diff --git a/.gitattributes b/.gitattributes index bed0738c7eeb449bca98b5d2f33c89a1ee56349a..5a22244a5fcb41948d8468ecd2f54ee0f9b45af6 100644 --- a/.gitattributes +++ b/.gitattributes @@ -58,3 +58,8 @@ saved_model/**/* filter=lfs diff=lfs merge=lfs -text # Video files - compressed *.mp4 filter=lfs diff=lfs merge=lfs -text *.webm filter=lfs diff=lfs merge=lfs -text +libraries/neg_test_library.csv filter=lfs diff=lfs merge=lfs -text +libraries/neg_val_library.csv filter=lfs diff=lfs merge=lfs -text +libraries/pos_test_library.csv filter=lfs diff=lfs merge=lfs -text +libraries/pos_val_library.csv filter=lfs diff=lfs merge=lfs -text +split_A_full_msnlib/row_formula_fold.csv filter=lfs diff=lfs merge=lfs -text diff --git a/NOTICE.md b/NOTICE.md new file mode 100644 index 0000000000000000000000000000000000000000..34e49c1e7f817aca49460e61a65f1b45bc876b0c --- /dev/null +++ b/NOTICE.md @@ -0,0 +1,93 @@ +# NOTICE — upstream attribution, provenance and licensing + +This package is a **derived benchmark manifest**, not a re-release of the MSnLib spectra. +It contains compound identities (raw and RDKit canonical SMILES), molecular formulas, +source-row pointers into `MSnLib.csv`, precursor m/z, adduct, collision energy and the +train / validation / test assignments of two independent, frozen benchmark splits. The +manifest itself contains no mass spectra (`mzs` / `intensities`). + +The Hugging Face dataset that mirrors this manifest additionally hosts two large source +files, because every table points into them: + +| hosted file | bytes | SHA-256 | content | +| --- | ---: | --- | --- | +| `MSnLib.csv` | 752,707,651 | `be54b33039cf18675751ea3c6354b592177c899a0cd5df303ae616330133ec07` | one row per MSnLib spectrum (560,084 rows), including the `mzs` / `intensities` peak lists | +| `MSnLib_candidates.json` | 1,368,264,026 | `125a1cdcc57a3fcef8cc76d5322ac0c434cd09b0bfb9e0c9d28bddf052f45fcc` | candidate SMILES lists behind the single-spectrum candidate-ranking task (JSON object: query SMILES → candidate SMILES list; 9,886 query entries) | + +Both hosted files derive from the MSnLib release and remain under **CC BY 4.0** with +attribution to the MSnLib authors; the candidate lists are derived from the MSnLib compound +set by UltraMS. + +## Upstream resource: MSnLib + +* Brungs C., Schmid R., Pluskal T. *MSnLib: efficient generation of open multi-stage + fragmentation mass spectral libraries.* Nature Methods (2025), + doi:[10.1038/s41592-025-02813-0](https://doi.org/10.1038/s41592-025-02813-0). +* Data release: *MSnLib mass spectral libraries*, + Zenodo [10.5281/zenodo.11163380](https://doi.org/10.5281/zenodo.11163380) (2024). +* License: **Creative Commons Attribution 4.0 International (CC BY 4.0)**. + Attribution to the MSnLib authors is required for any reuse of the material derived from + it, including the compound identities, formulas and metadata distributed here. + +The 18 MSnLib original per-file MS2 JSONL releases contain exactly **560,084 records**, +equal to the number of data rows of the `MSnLib.csv` file this package indexes. `MSnLib.csv` +is the UltraMS CSV conversion of those records (one row per spectrum; peaks stored as +comma-separated strings; 752,707,651 bytes; SHA-256 +`be54b33039cf18675751ea3c6354b592177c899a0cd5df303ae616330133ec07`). It is not part of this +manifest; it is hosted with the Hugging Face mirror (see `README.md` §8.1). + +## Retention times + +`split_A_full_msnlib/msnlib_rt.csv.gz` contains the per-spectrum retention time +(`row_index, rt` in seconds). RT is **source metadata from the MSnLib records** and remains +under CC BY 4.0 with attribution to the MSnLib authors. The table was exported from +`MSnLib_with_rt.csv` (755,984,910 bytes, SHA-256 +`a5b7c38228287c5c1de401050445319b331ee9a5f17993d6e104e9a734fe2964`) after verifying that +its row order and first seven columns are identical to `MSnLib.csv` (560,084 rows, 0 +mismatches; see `split_A_full_msnlib/VERIFY.md` §5.4). + +## What UltraMS added (the original contribution of this package) + +* the CSV representation of the MSnLib release and the source-row pointers, +* the frozen **formula-level split A** (all adducts: 21,107 formulas; 16,885 / 2,110 / 2,112 + formulas and 446,667 / 55,980 / 57,437 spectra for train / validation / test), +* the frozen **strict-adduct molecule-level split B** (70/15/15 by canonical isomeric + SMILES, per polarity, with frozen query and library definitions), +* the query / library / voting tables, row metadata, protocol arrays, rebuild scripts and + verification artifacts derived from them. + +The split assignments themselves are an original creation of this work and may be reused +with attribution. The compound identities and metadata derived from MSnLib remain under +CC BY 4.0. + +## UltraMS code (rebuild scripts only) + +* Li Y., Zhong Y., Liu P., Xia J. *UltraMS.* Apache License 2.0 + (repository: ). +* `rebuild/build_library_manifest.py` and `rebuild/baseline_common.py` are byte-identical + copies of files from the UltraMS public release + (`benchmarks/molecular_identification/source_code/original/`). Their license text is + reproduced in `rebuild/LICENSE-APACHE-2.0.txt`; the files keep their original copyright + and attribution. +* `rebuild/verify_release.py` and `split_A_full_msnlib/build_split_a.py` are original + verifier / replay scripts of this release. + +## Recommended license for this package + +**CC BY 4.0.** Rationale: + +* the largest share of the derived content (compound identities, molecular formulas, + metadata, source-row pointers) comes from MSnLib under CC BY 4.0, so redistribution must + keep at least that attribution requirement; +* the split assignments and the derived tables added by UltraMS are released under the same + permissive, attribution-preserving terms so that the whole package has one simple + license; +* a single license keeps the benchmark usable for academic and commercial research. + +If you redistribute this package, keep `NOTICE.md`, `README.md` and `SHA256SUMS`, and cite +MSnLib and UltraMS as described in `README.md` §12. + +## Third-party names + +MSnLib, UltraMS, RDKit, Nature Methods and Zenodo are names/trademarks of their respective +owners. Their use here is descriptive only and does not imply endorsement. diff --git a/README.md b/README.md new file mode 100644 index 0000000000000000000000000000000000000000..b2809501c1fe81b64b68027a55ce51f515649bb3 --- /dev/null +++ b/README.md @@ -0,0 +1,424 @@ +# UltraMS MSnLib benchmark + +Version **1.0.0** · 2026-11-04 · license **CC BY 4.0** (see [NOTICE.md](NOTICE.md)) + +Two frozen, independent benchmark splits of the [MSnLib](https://doi.org/10.1038/s41592-025-02813-0) +tandem mass spectral library, built and released by UltraMS: + +* **Split A — UltraMS MSnLib formula-level split**: the complete library (560,084 spectra, + all adducts) split by molecular formula into train / validation / test + (16,885 / 2,110 / 2,112 formulas, 446,667 / 55,980 / 57,437 spectra). Formula-disjoint. + This is the population for single-spectrum candidate ranking, multiple-spectrum voting, + label-blind grouping and embedding analyses. +* **Split B — strict-adduct molecule-level split**: the strict `[M+H]+` and `[M-H]-` + subsets (447,956 source rows) re-split 70 / 15 / 15 at the level of RDKit canonical + isomeric SMILES, separately per polarity, with frozen queries and libraries for + spectrum-to-spectrum library search. Molecule-disjoint within each polarity. + +Both splits are frozen benchmark definitions with published checksums; neither is a +redistribution of the MSnLib spectra. + +--- + +## 1. At a glance + +| | Split A (formula-level, all adducts) | Split B `[M+H]+` | Split B `[M-H]-` | +| --- | ---: | ---: | ---: | +| compounds / molecules | — (21,107 formulas) | 41,348 | 21,293 | +| spectra | 560,084 | 301,636 | 140,193 | +| train | 16,885 formulas · 446,667 spectra | 28,944 compounds · 211,745 spectra | 14,907 · 98,401 | +| validation | 2,110 formulas · 55,980 spectra | 6,202 compounds · 44,881 spectra | 3,193 · 20,927 | +| test | 2,112 formulas · 57,437 spectra | 6,202 compounds · 45,010 spectra | 3,193 · 20,865 | +| test task | candidate ranking / voting (57,437 queries) | 6,202 queries vs 295,434 library spectra | 3,193 vs 137,000 | +| queries with an exact-adduct library positive | — | 6,201 | 3,160 | +| validation task | — | 6,202 vs 250,424 | 3,193 vs 116,135 | + +Split A test fold: 57,437 spectra, 2,112 formulas, 5,003 distinct MSnLib source SMILES, +4,889 distinct RDKit canonical isomeric SMILES. The **official** multiple-spectrum voting +unit is the MSnLib source SMILES string: 5,002 groups covering 57,436 spectra (canonical +view: 4,888 groups). + +Split B split seeds: 42 (`[M+H]+`) / 43 (`[M-H]-`); query seed 119. Split A has no seed: +its fold assignment is frozen in the `fold` column of `MSnLib.csv` and replayed exactly by +`split_A_full_msnlib/build_split_a.py`. + +## 2. Disjointness: what is claimed — and what is not + +| split | disjointness unit | claimed | +| --- | --- | --- | +| A | molecular formula | every spectrum of a formula lies in exactly one fold; no formula occurs in two folds (0 conflicts out of 21,107) | +| B | RDKit canonical isomeric SMILES, per polarity | the train / validation / test compound sets of each polarity are pairwise disjoint | + +**A and B are different objects and must not be combined into a global-disjointness claim.** +About 41 % of split-B compounds are in a *different* split-A fold, and a spectrum can be a +split-A test spectrum while its compound is a split-B train compound. Concrete numbers: + +* split B `[M+H]+` test compounds: 654 are split-A test, 4,922 are split-A train, 626 are + split-A validation; +* split B `[M-H]-` test compounds: 303 are split-A test, 2,541 are split-A train, 349 are + split-A validation; +* 31,570 split-A test spectra are `[M+H]+` rows of split B and 13,413 are `[M-H]-` rows. + +The full cross-tabulation (compound level and spectra level, per polarity, plus the +relation of the split-A test fold to split B) is in [figures_mapping.md](figures_mapping.md) §2. +Never report a cross-split score as a held-out result: train and evaluate inside one split. + +## 3. Package layout + +```text +ultrams_msnlib_benchmark_v1/ +├── README.md this file +├── figures_mapping.md which manuscript panel uses which split (+ cross-split statistics) +├── VERIFY.md full verification record and reproducible commands +├── NOTICE.md MSnLib attribution, provenance and licensing +├── SHA256SUMS checksums of every file except itself +├── stats.json machine-readable release summary (all counts + file hashes) +├── split_A_full_msnlib/ split A (formula-level, full library) +│ ├── README.md +│ ├── VERIFY.md split-A verification record +│ ├── REPORT.json split-A machine-readable report +│ ├── build_split_a.py replay of split A from MSnLib.csv + hash check +│ ├── formula_split.csv(.gz) 21,107 formulas → fold, n_spectra +│ ├── row_formula_fold.csv(.gz) 560,084 rows → formula, fold +│ ├── test_spectra.csv(.gz) 57,437 test spectra +│ ├── val_spectra.csv(.gz) 55,980 validation spectra +│ ├── test_molecules_voting.csv(.gz) 5,002 official source-SMILES voting units +│ ├── test_molecules_voting_canonical_view.csv(.gz) 4,888 canonical-SMILES alternative view +│ └── msnlib_rt.csv.gz 560,084 row_index → retention time (seconds) +├── splits/ split B compound tables (70/15/15, per polarity) +│ ├── pos_compound_split.csv(.gz) 41,348 compounds +│ └── neg_compound_split.csv(.gz) 21,293 compounds +├── queries/ split B query spectra +│ ├── pos_val_queries.csv(.gz) 6,202 +│ ├── pos_test_queries.csv(.gz) 6,202 +│ ├── neg_val_queries.csv(.gz) 3,193 +│ └── neg_test_queries.csv(.gz) 3,193 +├── libraries/ split B library spectra +│ ├── pos_val_library.csv(.gz) 250,424 +│ ├── pos_test_library.csv(.gz) 295,434 +│ ├── neg_val_library.csv(.gz) 116,135 +│ └── neg_test_library.csv(.gz) 137,000 +├── protocol/ frozen split-B protocol arrays and manifest +│ ├── manifest_summary.json +│ ├── protocol_{pos,neg}.npz +│ ├── smiles_{pos,neg}.json +│ ├── adducts_{pos,neg}.json +│ ├── derived/row_metadata_{pos,neg}.npz +│ └── README.md +├── rebuild/ +│ ├── build_library_manifest.py the split-B producer (replays MSnLib.csv) +│ ├── baseline_common.py its helper module +│ ├── verify_release.py self-contained verifier for the whole package +│ ├── LICENSE-APACHE-2.0.txt +│ └── README.md +├── hf_dataset_card.md Hugging Face dataset card draft +├── hf_upload_commands.sh upload commands, dry-run by default, not executed +└── zenodo_metadata.json Zenodo deposition metadata draft +``` + +Every plain `.csv` has a byte-identical `.csv.gz` twin; `rebuild/verify_release.py` checks +this, all counts, all orderings, the cross-split statistics and the checksums. + +## 4. Split A — UltraMS MSnLib formula-level split + +### 4.1 Definition + +For every MSnLib spectrum the neutral molecular formula is computed from the source SMILES +with RDKit (`rdMolDescriptors.CalcMolFormula(Chem.MolFromSmiles(smiles))`). The frozen +`fold` column of `MSnLib.csv` assigns each formula to exactly one fold; the split is the +formula-grouped 80/10/10 partition that results. The rule was verified for all 560,084 +spectra: 21,107 formulas, none in more than one fold. This is the frozen benchmark +definition; `build_split_a.py` replays it from `MSnLib.csv` and reproduces every table +byte-for-byte. + +### 4.2 Tables + +| file | rows | columns | +| --- | ---: | --- | +| `formula_split.csv` | 21,107 | `formula, fold, n_spectra` — ordered by fold (train, valid, test) then formula | +| `row_formula_fold.csv` | 560,084 | `row_index, formula, fold` — 0-based `MSnLib.csv` data row → formula → fold | +| `test_spectra.csv` | 57,437 | `row_index, smiles, precursor_mz, adduct, collision_energy, fold, canonical_isomeric_smiles` | +| `val_spectra.csv` | 55,980 | same schema for the validation fold | +| `test_molecules_voting.csv` | 5,002 | `group_id, smiles, n_spectra` — **official** voting units (MSnLib source SMILES) | +| `test_molecules_voting_canonical_view.csv` | 4,888 | `group_id, canonical_isomeric_smiles, n_spectra` — alternative canonical view | +| `msnlib_rt.csv.gz` | 560,084 | `row_index, rt` — per-spectrum retention time in seconds (gzipped only, see §4.5) | + +`row_index` is the 0-based data row of `MSnLib.csv` (physical line = data row + 2). The +tables do not carry peak data; join on `row_index` against `MSnLib.csv` (see §8). + +### 4.3 Official voting units — read this before using the voting tables + +The **official multiple-spectrum voting units are the 5,002 MSnLib source-SMILES groups +covering 57,436 spectra**, exactly the grouping used by the published multiple-spectrum +voting task (Figure 3d and the Figure 3a voting readouts, `n_molecules = 5002`). The test +fold contains 5,003 distinct source SMILES strings; one occurs in only one spectrum, hence +5,002 groups. This table is `test_molecules_voting.csv` (columns `group_id, smiles, +n_spectra`) and it is verified member-for-member against the repository voting table +(`benchmarks/molecular_identification/data/multiple_spectrum_voting_per_group.csv.gz`). + +An **alternative canonical view** is provided as `test_molecules_voting_canonical_view.csv`: +the same test spectra grouped by RDKit canonical isomeric SMILES give 4,888 groups covering +the same 57,436 spectra (114 source-string groups merge into chemically identical +molecules; the single excluded molecule is `CC(C)(C)OC(=O)NCC1(CC(=O)O)CCCCC1`). This view +is not the official voting unit. + +No data was altered to force either count. See `split_A_full_msnlib/VERIFY.md` §7 and +`REPORT.json` → `anomalies`. + +### 4.5 Retention times (RT) + +`split_A_full_msnlib/msnlib_rt.csv.gz` is a compact companion table needed by the +label-blind grouping and multiple-spectrum voting analyses (Figure 3d): `row_index` is the +0-based `MSnLib.csv` data row (0 … 560,083) and `rt` is the retention time in seconds, kept +in the source text representation. + +RT is **source metadata from the MSnLib records** (CC BY 4.0, Zenodo +10.5281/zenodo.11163380; see `NOTICE.md`). The table was exported from +`MSnLib_with_rt.csv` (755,984,910 bytes, SHA-256 +`a5b7c38228287c5c1de401050445319b331ee9a5f17993d6e104e9a734fe2964`) after verifying +row-by-row that its first seven columns are identical to `MSnLib.csv` in the same order +(560,084/560,084 rows, 0 mismatches; see `split_A_full_msnlib/VERIFY.md` §5.4). The full +756 MB CSV is not duplicated; only this 1.4 MB gzipped table is shipped. + +```python +import pandas as pd + +test = pd.read_csv("split_A_full_msnlib/test_spectra.csv") +rt = pd.read_csv("split_A_full_msnlib/msnlib_rt.csv.gz") # row_index, rt +test_rt = test.merge(rt, on="row_index", how="left") +assert test_rt["rt"].notna().all() +``` + +The same `row_index` join works for every row of `row_formula_fold.csv`. + +#### Provenance of split A + +Source rows, formulas and folds were computed read-only in an isolated data-preparation +environment with RDKit 2026.03.5. The split-A tables were frozen from that run; cross-checks against the +historical per-fold CSV files, against the MSnLib original JSON `formula` fields, and +against the repository voting table are recorded in `split_A_full_msnlib/VERIFY.md`. + +## 5. Split B — strict-adduct molecule-level split + +### 5.1 Definition + +Split B keeps only the strict `[M+H]+` (303,709 source rows) and `[M-H]-` (144,247 source +rows) spectra. After the frozen spectrum preprocessing (drop `m/z ≤ 0` peaks, require at +least 3 peaks, normalise to the base peak, keep the 150 most intense peaks and sort by m/z) +2,073 positive and 4,054 negative rows are dropped, leaving **301,636** and **140,193** +preprocessed spectra. Compound identity is RDKit canonical isomeric SMILES (frozen with +RDKit 2026.03.5). Per polarity the sorted compound list is shuffled with +`random.Random(42)` (`[M+H]+`) / `random.Random(43)` (`[M-H]-`) and split 70 / 15 / 15; +one query spectrum per validation/test compound is drawn with a fresh `random.Random(119)`. + +### 5.2 Tables + +| table | schema | +| --- | --- | +| `splits/{pos,neg}_compound_split.csv` | `polarity, compound_id, canonical_isomeric_smiles, split, n_spectra, n_frozen_queries, n_raw_smiles_variants, first_msnlib_csv_data_row` | +| `queries/{pos,neg}_{val,test}_queries.csv` | `polarity, split, query_index, compound_id, canonical_isomeric_smiles, adduct, msnlib_csv_data_row, msnlib_csv_line, precursor_mz, n_peaks, collision_energy, source_smiles_raw, n_library_positives` | +| `libraries/{pos,neg}_{val,test}_library.csv` | same as queries with `library_index` and `compound_split` instead of `query_index`; row order is the frozen library order | + +### 5.3 Protocol + +1. Score every query against the **complete** library of its task (no candidate short list). +2. A retrieved library spectrum is correct iff its canonical isomeric SMILES equals the + query's (exact same-adduct spectrum of the same molecule). +3. Empirical FDR = `(accepted − correct) / accepted`; identification recall = + `correct / n_queries_with_library_positive` (6,201 / 3,160 for the two test tasks). + Queries without a library positive enter the FDR denominator but not the recall + denominator; `n_library_positives` is published per query. +4. The **test library** is every preprocessed spectrum of the polarity except the selected + test queries (it therefore still contains further spectra of the test molecules; a query + never occurs in its own library). The **validation library** contains train and + validation compounds only, so test compounds never influence validation scores. +5. Validation is for model selection only; the test fold is evaluated once. + +The split-B tables deliberately do **not** carry the formula-level fold of the spectra: +that label belongs to split A. To obtain each split-B row's split-A fold, join +`msnlib_csv_data_row` (queries/libraries) or `first_msnlib_csv_data_row` (compound split) +against `split_A_full_msnlib/row_formula_fold.csv`; the packaged verifier does exactly this +for the cross-split statistics. + +The frozen row-index arrays behind these tables are in `protocol/`; the CSV tables are a +human-readable view. `rebuild/build_library_manifest.py` replays them bit-for-bit from +`MSnLib.csv`, and `rebuild/verify_release.py` checks the tables against the arrays and the +frozen manifest. + +### 5.4 Cross-collision-energy subtask + +The cross-collision-energy library-search task uses split B test queries that were measured +at two or more collision energies: **6,161 positive** and **2,999 negative** queries (out of +6,202 / 3,193 split-B test queries). The task pairs a low-energy query spectrum with a +high-energy reference library (or vice versa) and asks for the same-molecule hit; the +query identities are a subset of the split-B test queries published here. The CE values in +MSnLib are 15, 20, 30, 45, 60 and 75 eV. The cross-CE pairing manifest and readouts are +part of the UltraMS repository, not of this split package. + +## 6. Relation to split A + +Split A and split B are independent; see §2 for the disjointness statement and +[figures_mapping.md](figures_mapping.md) §2 for the full cross-tabulation. Summary: 58.9 % +positive and 59.4 % negative split-B compounds keep the same fold in split A; 654 positive +and 303 negative split-B test compounds are also split-A test compounds; 31,570 / 13,413 +split-A test spectra are `[M+H]+` / `[M-H]-` rows of split B. + +## 7. Manuscript figures + +[figures_mapping.md](figures_mapping.md) maps every figure panel to the split it uses: + +* **A**: Figure 2b, Figure 2j, Figure 3a, 3b, 3d, 3g, 3a_sp_4, 3a_sp_5 and the + single-spectrum baselines Top-1 table; +* **B**: Figure 3e, 3f, 3h, 3h_sp_1 and the cross-collision-energy task (6,161 / 2,999); +* **not this dataset**: NPLIB1 and MassSpecGym comparison panels (independent external + benchmarks); Figure 3c / 3i case studies are not split-defined. + +Candidate-ranking tables (the per-formula candidate lists behind Figure 3a/3b/3d/3g) are +part of the UltraMS repository, not of this split package; this package provides the frozen +queries, identities and folds they are evaluated on. + +## 8. Data acquisition and rebuilding + +### 8.1 The spectra are not part of this manifest + +This package publishes splits and identifiers, not peak arrays. Every table is joined back +to the spectra through `row_index` / `msnlib_csv_data_row`, which point into `MSnLib.csv`; +both large files are hosted in the same Hugging Face dataset (see the managed-file table +below) rather than duplicated in this manifest. + +| item | value | +| --- | --- | +| file | `MSnLib.csv` — one row per MSnLib spectrum | +| rows | 560,084 data rows (560,085 physical lines, no embedded newlines) | +| bytes | 752,707,651 | +| SHA-256 | `be54b33039cf18675751ea3c6354b592177c899a0cd5df303ae616330133ec07` | +| columns | `mzs, intensities, smiles, precursor_mz, adduct, collision_energy, fold` | +| CSV format | peaks stored as comma-separated strings (`mzs`, `intensities`), one spectrum per row | + +**Managed files on Hugging Face.** The dataset is planned for Hugging Face under the +placeholder id **`dsadd4/UltraMS-MSnLib-Benchmark`** (dataset card and upload commands are +drafted here as `hf_dataset_card.md` and `hf_upload_commands.sh`; the upload has **not** +been executed). The repository will host: + +| hosted file | bytes | SHA-256 | purpose | +| --- | ---: | --- | --- | +| every file of this manifest (`split_A_full_msnlib/`, `splits/`, `queries/`, `libraries/`, `protocol/`, `rebuild/`, docs; 59 files) | ≈ 185.2 MiB total | see `SHA256SUMS` | the two benchmark splits, verifier, docs | +| `split_A_full_msnlib/msnlib_rt.csv.gz` | 1,483,069 | `994053612db874f7ac7985f278e04cc3463f3b93cd649a195bd167c4c6c7d3d8` | compact per-spectrum retention time (`row_index, rt` in seconds); joins `MSnLib.csv` rows 1:1 and supplies the RT used by the label-blind grouping analysis (Figure 3d) | +| `MSnLib.csv` | 752,707,651 | `be54b33039cf18675751ea3c6354b592177c899a0cd5df303ae616330133ec07` | the full source CSV: one row per MSnLib spectrum; every `row_index` / `msnlib_csv_data_row` / `first_msnlib_csv_data_row` pointer resolves here | +| `MSnLib_candidates.json` | 1,368,264,026 | `125a1cdcc57a3fcef8cc76d5322ac0c434cd09b0bfb9e0c9d28bddf052f45fcc` | candidate SMILES lists behind the single-spectrum candidate-ranking task: a JSON object mapping a query SMILES string to its candidate SMILES list (9,886 query entries) | + +The large files are hosted because every table points into them: spectra (`MSnLib.csv`) and +candidate rankings (`MSnLib_candidates.json`). The upload script keeps them in a separate +step and remains dry-run by default. + +It can also be rebuilt from the **MSnLib original release** (Brungs et al., Zenodo +[10.5281/zenodo.11163380](https://doi.org/10.5281/zenodo.11163380), CC BY 4.0): the release +provides 18 per-file MS2 JSONL record lists with exactly 560,084 records in total (equal to +the CSV data-row count), each record carrying `peaks`, `smiles`, `precursor_mz`, `adduct` +and `collision_energy`. The UltraMS CSV conversion writes one row per record in the frozen +conversion order with the columns above and carries the frozen fold labels. The +authoritative row → formula → fold mapping is shipped independently as +`split_A_full_msnlib/row_formula_fold.csv`, so downstream work never depends on +reconstructing the conversion order. + +### 8.2 Rebuilding split A + +```bash +python3 split_A_full_msnlib/build_split_a.py \ + --csv /path/to/MSnLib.csv \ + --output-dir replay_split_a +``` + +Needs Python ≥ 3.10 and RDKit 2026.03.5 (the frozen canonicalisation runtime). The script +verifies all counts and all six table SHA-256 values; with a different RDKit patch release +the canonical-string tables can differ textually while every count still matches (the +script reports that, or downgrades it to a warning with `--lenient-rdkit`). + +### 8.3 Rebuilding split B + +See [rebuild/README.md](rebuild/README.md). In short: + +```bash +python3 rebuild/build_library_manifest.py \ + --csv /path/to/MSnLib.csv --skip-reference-regression \ + --output-dir replay_manifest +``` + +This regenerates `protocol/*.npz`, `smiles_*.json`, `adducts_*.json` and +`manifest_summary.json` (needs NumPy, h5py, RDKit). The CSV tables are then rebuilt from the +protocol arrays through `protocol/derived/row_metadata_*.npz` (see `protocol/README.md`). + +## 9. Verification + +```bash +python3 rebuild/verify_release.py # self-contained; no network, no MSnLib download +sha256sum -c SHA256SUMS # or: shasum -a 256 -c SHA256SUMS (macOS) +``` + +`rebuild/verify_release.py` re-derives every published count, ordering hash, disjointness +statement, query/library partition, per-query library positive, cross-split statistic and +file checksum from the shipped files; the complete transcript is in [VERIFY.md](VERIFY.md). +Split-A-specific evidence (including the read-only replay and the voting-unit check) is in +`split_A_full_msnlib/VERIFY.md`. + +## 10. Known properties and caveats + +1. **Two splits, two disjointness units.** Split A is formula-disjoint; split B is + compound-disjoint within each polarity. Do not merge them into one global-disjointness + claim and do not reuse a fold label across splits (§2). +2. **Voting units: official 5,002 source-SMILES groups / 57,436 spectra, alternative + canonical view 4,888 groups / 57,436 spectra.** The official unit is the one used by the + published `n_molecules = 5002` grouping; both tables are shipped (§4.3). +3. **Retention times are split-A row metadata.** `split_A_full_msnlib/msnlib_rt.csv.gz` + (`row_index, rt` in seconds) is source metadata from the MSnLib release, verified + row-aligned to `MSnLib.csv`; it is not part of split B and carries no fold label of its + own. +4. **Queries without a library positive are expected** in split B: 1 positive and 33 + negative *test* queries (and 8 / 30 *validation* queries) are singleton compounds whose + only spectrum is the query. They enter the FDR denominator but not the recall + denominator; `n_library_positives` is published per query. +5. **Singleton compounds are retained** in split B (39 positive and 202 negative compounds + have exactly one spectrum). Filtering them changes the benchmark. +6. **Compound identity is frozen text** (RDKit 2026.03.5 canonical isomeric SMILES). Other + RDKit patch releases can serialise the same molecule differently; compare the published + strings, not freshly canonicalised ones. Molecular formulas are stable across RDKit + patch releases. +7. **Precursor m/z** is the source CSV text value; the split-B protocol stores it as + float32 and all 441,829 preprocessed rows agree exactly after the cast. +8. **Collision energy is source metadata**, not a selection criterion; all six values + (15, 20, 30, 45, 60, 75 eV) occur in both polarities. +9. **Split B libraries are large by design** (≈47.6 positive / ≈42.9 negative spectra per + query on average); ranking must cover the full library, there is no candidate short list. +10. **Split A includes all adducts** (11 distinct adducts in the test fold), not only the + strict `[M+H]+` / `[M-H]-` subset used by split B. + +## 11. Provenance and licensing + +The upstream MSnLib release (spectra and molecule metadata) is CC BY 4.0 (Brungs et al., +Zenodo 10.5281/zenodo.11163380). The split definitions, tables and scripts added by UltraMS +are released under CC BY 4.0 as well. `rebuild/build_library_manifest.py` and +`rebuild/baseline_common.py` are Apache-2.0 files copied from the UltraMS public release. +See [NOTICE.md](NOTICE.md) for the full attribution and licensing statement, and +`protocol/manifest_summary.json` for the frozen split-B manifest (one path field is +redacted to a placeholder; every count, seed and hash is byte-identical). + +## 12. Citation + +If you use this benchmark, please cite MSnLib and UltraMS: + +* MSnLib: Brungs C., Schmid R., Pluskal T. *MSnLib: efficient generation of open + multi-stage fragmentation mass spectral libraries.* Nature Methods (2025), + doi:10.1038/s41592-025-02813-0; data: Zenodo 10.5281/zenodo.11163380 (CC BY 4.0). +* UltraMS: Li Y., Zhong Y., Liu P., Xia J. *UltraMS* (manuscript in preparation; + code: ). + +Machine-readable citation metadata is in [`zenodo_metadata.json`](zenodo_metadata.json) and +[`hf_dataset_card.md`](hf_dataset_card.md). + +## 13. Versioning + +`1.0.0` is the first joint release of splits A and B. Its content is defined by +`stats.json`, `SHA256SUMS` and the frozen `protocol/manifest_summary.json`. Any change to +the splits, the compound/formula identity or the library scope requires a new version +directory and new manifests — the frozen tables must stay frozen so that published +FDR/recall/ranking numbers remain comparable. diff --git a/SHA256SUMS b/SHA256SUMS new file mode 100644 index 0000000000000000000000000000000000000000..ce5f6eb1685f09dabaec99518b7c565d082e8e9b --- /dev/null +++ b/SHA256SUMS @@ -0,0 +1,60 @@ +65f9b5fa3b480f9bfae9945d1378cb038af4a92b3c089deb1b237916ba6b732a NOTICE.md +f220ec2683bb5f2a027544f6cd551a00d92e182f02cfc941c0f2b9f561e6a9d1 README.md +bd39a17757949532c6b35b41cdeeb5cce11eb6bde2e9db138f11fdc4038421d5 VERIFY.md +5e96809613cb866fd39988ecffe396b1ac6d1788743603c498acbff67814372d figures_mapping.md +8eb64ecf94c13d4c36fa069782a0a4baa84fede3af16049a64299e682493d4fa hf_dataset_card.md +357526d01bf04d8a1423a5a3b6b3da948aa326336e8bc2350de225144ac671f0 hf_upload_commands.sh +d0ebc03945ef98d0ab812461f1bf5ac3aeb739d01022ff39e16fe389adba75ad libraries/neg_test_library.csv +e1d9a677f399a8c3ebadb8d8851fb95cf2a3c33800bb22333360aaef65f82048 libraries/neg_test_library.csv.gz +9af61236009ea964ca36648ed7159dcea67d7cac69af753998006ac84aab0b2e libraries/neg_val_library.csv +350374662395d238ab050c36cc9d61f100b51efb6e93f6ea5fea88c96ef90721 libraries/neg_val_library.csv.gz +42ce92e4f7b38235cda9aaf4b0e920af7b57dc6baee269932caeb6e1f5eec862 libraries/pos_test_library.csv +967f23c327a738febccd50c6db405ec1d59b10e0daedc559a347bf114da4ac3b libraries/pos_test_library.csv.gz +9c9b0d8a9f9c12fc3ccef32da2ea9909214c401e762fb679389167f5debe5852 libraries/pos_val_library.csv +3fad6edbd573b9c65286d7c75968881566e280fdfe1b782318b928cce0b6fd74 libraries/pos_val_library.csv.gz +bdd82008e3c59a7539199b40016872c942d59154b847c77acbcc05a6e76e30bc protocol/README.md +6d2086ae948fe762ee80695f8f04505516b1259bd9c5ce3719ff47fa951622b5 protocol/adducts_neg.json +cafcaae472d3dda2337afb48801e37d9f3a318f5bcfcc9ca013f61815066ccd0 protocol/adducts_pos.json +e566e864b2a8e34d222a7442f8e561367c92cd8d3d80c12246c0320efe5e7374 protocol/derived/row_metadata_neg.npz +02aee46a092b4950fa46a5bded773e1946a1296a42aa33e45a8ed24313813b24 protocol/derived/row_metadata_pos.npz +6129ed094df59265a684f436da146ef554d9c774e01768363bf58704f87ec237 protocol/manifest_summary.json +7183fca678aa0f97dffdc6f4d4719ac993ca97592e0a468680893d0c0f3741db protocol/protocol_neg.npz +51a4a10ee4752b3e9bacd08084ec50a802aa4d852c5d599295fd62d99155f537 protocol/protocol_pos.npz +15a4ed45dd55ef27d05ad7a0a14ffcaa9a86e62f5f2120a18c358f748a98b989 protocol/smiles_neg.json +bd4514be073297afd51ad3700661d0a15b2a223b1ebffd449a6a1f4084be6b8f protocol/smiles_pos.json +973e3a0d7ace69760291b87b3c9a606d2aa0805f1fdbc803bace3cdf3f1303f6 queries/neg_test_queries.csv +95fb67a3e43dcee01e1356fa6cfc8f6ed1f14bacc9c07a0ffdf4bba4de6fad24 queries/neg_test_queries.csv.gz +dfa1e331a5f8faa00c3f1bed7f28c2aa82eec15c1b41c1d7e4ef8ac4b16d0ef0 queries/neg_val_queries.csv +9a728d2cc2d2ea1ebfa2789bcdb9368e3e752e6121aefeda4aa88d0e5dbfca28 queries/neg_val_queries.csv.gz +35f52f575dda7759076a68d3c789e5fe34925967a76a10397c19e6f92022f693 queries/pos_test_queries.csv +839bcfaaed05f8a38638385c01df776626156d43127f40a61ccdfe7c197c9fc9 queries/pos_test_queries.csv.gz +9d8bf61b62012b1988fd9cbe14a6831dba92ac1d05b3a087928461a6ea7fd986 queries/pos_val_queries.csv +6b49651ae096ebb313568c9b48789f61f63192eaaf73f1a611c6fb8716bb8268 queries/pos_val_queries.csv.gz +cfc7749b96f63bd31c3c42b5c471bf756814053e847c10f3eb003417bc523d30 rebuild/LICENSE-APACHE-2.0.txt +5df97c810ff6600bab35a67fe92662f4979feb0b5fe66d8db7ce395ae81f3ce5 rebuild/README.md +72969bc51f39dc8ae044ebaf47cdd3546f90b32edfc2b467c356b10ff0232000 rebuild/baseline_common.py +969760ce3a1a1f85e7bcd3e2b9c9c042675624e6df6940ee6a79a124877930e3 rebuild/build_library_manifest.py +3feac7c761dd3bce05c55847c83e97700c2cc018a13f4d6f37633e5fca7eedf6 rebuild/verify_release.py +58a650850a9ed63c1c2a9b7593f9c392322b0f802bbeddc400b600a656ec664c split_A_full_msnlib/README.md +20a06ed04036fddbd757f90006a39f339fc45562237bd3e22a28e052f9b5b1dc split_A_full_msnlib/REPORT.json +2cde59c95c6633807b5b87fd43e3eb17a8fa5c2dac21f9541f29c5193ec1aa4e split_A_full_msnlib/VERIFY.md +00d07d8711af4282ae5984cee6d46b8b7ddf0f6baa62077fc748b46453e770bf split_A_full_msnlib/build_split_a.py +fcc44d1996d25306c884a6f8da30c1447fbe74f93c6fa12a3f271c0475a704b8 split_A_full_msnlib/formula_split.csv +d52d77139c06d8662972fa638981894cf9f88fb3a5da1e1b73017b939d19fd4a split_A_full_msnlib/formula_split.csv.gz +994053612db874f7ac7985f278e04cc3463f3b93cd649a195bd167c4c6c7d3d8 split_A_full_msnlib/msnlib_rt.csv.gz +ac6113867fdda683304533f097fc7287c13271a2deac8e792d1316dcf00264ff split_A_full_msnlib/row_formula_fold.csv +86150a89fb601a117d43c995065c3abc95ab0710cb80ffe47dfa5413aa57e686 split_A_full_msnlib/row_formula_fold.csv.gz +edad6ec7d6b6f9fc4763deac5245207aee767c78661532621c87acc5a9b1ee07 split_A_full_msnlib/test_molecules_voting.csv +72ae163ce88b15d89fb1d556fbb8a698d001dd1e923df11399df13dfddec3db2 split_A_full_msnlib/test_molecules_voting.csv.gz +9fcd16ff4159e665833ea145848f94bee7c44115f4a858dd75fe486f15e92bd0 split_A_full_msnlib/test_molecules_voting_canonical_view.csv +332c03eab3e9f91b0f956c59cd01c22f633166bd285e9942f5507839625f5bc0 split_A_full_msnlib/test_molecules_voting_canonical_view.csv.gz +f2a870ba8ac9a54a36feaf1ecc12929ad9250ade2d082dc31454028c4b66b548 split_A_full_msnlib/test_spectra.csv +afb5c538d969bbfccd626a02a78572083a0830a8af0c52a39a45403e3ec71352 split_A_full_msnlib/test_spectra.csv.gz +f4fa5e0f8875991bf9df2bcb67a05437271ee18c317f33d9108f3ec28a887a82 split_A_full_msnlib/val_spectra.csv +d2e45289b564b40998479e7c3fe7b283097f1a9aebe798e369b259c7f1851cce split_A_full_msnlib/val_spectra.csv.gz +d961586838f3601a7dc35a788105cab5e2cfd601df3e5604a6e5f9a18425f5a6 splits/neg_compound_split.csv +b5a104342d57249ec4633558b324c04eb5fe5491345ff872a91d5271fe9853e8 splits/neg_compound_split.csv.gz +b3ee3261afca60e3195bef739b45b7a4f1f27935f153455ee7dca985d8cb4398 splits/pos_compound_split.csv +fe2e8c2c970c685a1b1fc28c957c4a3abc2e5eabef0dad77f0e81c9fbdf1ed04 splits/pos_compound_split.csv.gz +c6817d22237ec92f5187e0595020f63b07c2a864f8610b7d946ce9ce1d299fe7 stats.json +af1a18d25e14f24a35c308ec9f695777d6268a2ee505553b0b590be85babc412 zenodo_metadata.json diff --git a/VERIFY.md b/VERIFY.md new file mode 100644 index 0000000000000000000000000000000000000000..e226df1945335f2b27acc680e76caedcf563659a --- /dev/null +++ b/VERIFY.md @@ -0,0 +1,338 @@ +# VERIFY — verification record for ultrams_msnlib_benchmark_v1 + +Every number, ordering and overlap statement in this package was re-derived from the frozen +protocol artifacts and checked against the CSV tables shipped here. No discrepancy was +found. This file records **what was checked, how, and with which exact values**, including +the checks that can only be performed against the original data-preparation-side artifacts. + +The package consists of two independent splits. Split-A-specific evidence (counts, +cross-checks against the MSnLib original JSON `formula` fields, the repository voting +table, and the read-only replay of all six split-A tables) is recorded in +[`split_A_full_msnlib/VERIFY.md`](split_A_full_msnlib/VERIFY.md); this file summarises it +and covers the split-B payload, the cross-split statistics, and the release integrity. + +## 1. Environments + +| side | runtime | +| --- | --- | +| frozen split-B manifest producer / split-A table producer (isolated data-preparation environment, read-only) | Linux, Python 3.10.12, NumPy 2.2.6, h5py 3.16.0, RDKit 2026.03.5 | +| this verification run (local) | macOS, Python 3.13.11, NumPy 2.4.4, pandas 3.0.3, RDKit 2026.03.3 | + +Access to the data-preparation environment was **read-only**: `MSnLib.csv` and small metadata files +were streamed out; nothing was written or modified on the remote side. + +## 2. Inputs actually used + +| input | identity | +| --- | --- | +| `MSnLib.csv` | 560,084 data rows, 560,085 physical lines (no embedded newlines), 752,707,651 bytes, SHA-256 `be54b33039cf18675751ea3c6354b592177c899a0cd5df303ae616330133ec07` | +| frozen split-B manifest | `fig3h_manifest_strict_adduct_v4`, original SHA-256 `b83656b2b4d265d1d4ea49df30372e844e207863a7ab768f44f241bd68b8186e`; shipped copy redacted in one path field, SHA-256 `6129ed094df59265a684f436da146ef554d9c774e01768363bf58704f87ec237` | +| frozen preprocessed spectra (not redistributed) | 110,091,598 bytes, SHA-256 `9296d42e060e7019604e16b20ba80ae13128e03b3e8ee912ee2efeb60bafdf59`; only its small metadata columns are shipped in `protocol/derived/` | +| MSnLib original release (formula cross-check) | 18 per-file MS2 JSONL record lists, 560,084 records total, Zenodo 10.5281/zenodo.11163380, CC BY 4.0 | +| repository multiple-spectrum voting table (voting-unit cross-check) | `benchmarks/molecular_identification/data/multiple_spectrum_voting_per_group.csv.gz` (5,002 groups, 57,436 spectra) | +| hosted candidate file (not part of this manifest) | `MSnLib_candidates.json`, 1,368,264,026 bytes, SHA-256 `125a1cdcc57a3fcef8cc76d5322ac0c434cd09b0bfb9e0c9d28bddf052f45fcc`; candidate SMILES lists for the single-spectrum candidate-ranking task | +| retention-time source | `MSnLib_with_rt.csv`, 755,984,910 bytes, SHA-256 `a5b7c38228287c5c1de401050445319b331ee9a5f17993d6e104e9a734fe2964`, columns `mzs,intensities,smiles,precursor_mz,adduct,collision_energy,fold,rt` | +| retention-time table (shipped) | `split_A_full_msnlib/msnlib_rt.csv.gz`, 1,483,069 bytes, SHA-256 `994053612db874f7ac7985f278e04cc3463f3b93cd649a195bd167c4c6c7d3d8`, 560,084 rows | + +## 3. Split A — formula-level split (summary) + +Read-only replay in the isolated data-preparation environment with RDKit 2026.03.5 (`split_A_full_msnlib/build_split_a.py`) +reproduced every count and **all six table SHA-256 values byte-for-byte**: + +| quantity | observed | +| --- | --- | +| data rows | 560,084 | +| unique molecular formulas | 21,107 | +| formulas train / validation / test | 16,885 / 2,110 / 2,112 | +| spectra train / validation / test | 446,667 / 55,980 / 57,437 | +| formulas occurring in more than one fold | 0 | +| RDKit SMILES parse failures | 0 (48,597 distinct source SMILES) | +| test spectra | 57,437 (2,112 formulas, 5,003 source SMILES, 4,889 canonical molecules) | +| official voting units — MSnLib source SMILES | 5,002 groups / 57,436 spectra | +| alternative canonical view — RDKit canonical isomeric SMILES | 4,888 groups / 57,436 spectra | + +Cross-checks: the test and validation spectra tables match the historical `MSnLib_test.csv` / +`MSnLib_val.csv` row by row on `smiles`, `precursor_mz`, `adduct`, `collision_energy` +(0 mismatches); the RDKit formula agrees with the recorded `formula` field of the MSnLib +original JSON records (18/18 first records, 0 mismatches over 37,177 streamed records, and +all three located C10H10BrN5O2 records); the MSnLib-source-SMILES voting table is +member-for-member identical to the repository voting table. Details: +[`split_A_full_msnlib/VERIFY.md`](split_A_full_msnlib/VERIFY.md). + +## 4. Split B — strict-adduct molecule-level split + +`rebuild/verify_release.py` re-derived from the shipped CSV tables and the frozen +`protocol/` arrays: + +* counts against `protocol/manifest_summary.json` (compounds, spectra, queries, libraries, + valid/dropped rows, per-query exact-adduct library positives 6,201 / 3,160); +* ordered query / library SMILES SHA-256 and source-row SHA-256 values for both polarities + and both folds; +* table row order equals the frozen `query_index` / `library_index`; +* query↔library row disjointness, the test partition of all preprocessed rows, one query + per validation/test compound, library fold scope; +* table ↔ `protocol_*.npz` row-id mapping and `precursor_mz` / `n_peaks` agreement with the + frozen row metadata; +* compound-level disjointness of the train / validation / test sets per polarity, and the + cross-polarity relation recorded in `stats.json` (354 shared positive/negative test + compounds). + +All 97 split-B checks passed. The ordered-sequence hashes for both test tasks are: + +| task | queries | library | +| --- | --- | --- | +| `[M+H]+` test | `356f355727380d1df02abbb0aaa3391b180a5c7b93b2103058ba54e8dfae51f0` | `4d69c6f65f8c3ed84df54fc2aa6addd7b28fd1c28909386f4e4ced88d31aacce` | +| `[M-H]-` test | `db0aa2c39a1e5bc3c4463f97166c9d3e3ac150cba323f44bd29b636ccbd6553b` | `00dd373d9e175b070c2bd39595ee9532fdbd94f02a344897e81480e4b7784bc2` | + +## 5. Cross-split A × B + +Rebuilt from the shipped tables (`rebuild/verify_release.py`) and reproduced exactly in +`stats.json` → `cross_split`: + +* all 441,829 preprocessed split-B rows exist in `row_formula_fold.csv`, each mapped to + exactly one split-A fold; +* compound-level cross-tab (per polarity), spectra-level cross-tab (per split-B table and + role) and row-level cross-tab all reproduce the published matrices; +* the split-A test-fold overlap counts (31,570 `[M+H]+` rows and 13,413 `[M-H]-` rows) are + reproduced; +* every split-B compound maps to a single formula and therefore a single split-A fold. + +Key numbers (see [figures_mapping.md](figures_mapping.md) §2 for the full matrices): + +| quantity | `[M+H]+` | `[M-H]-` | +| --- | ---: | ---: | +| split-B compounds | 41,348 | 21,293 | +| split-B compounds in the same split-A fold | 24,360 (58.9 %) | 12,645 (59.4 %) | +| split-B test compounds that are split-A test compounds | 654 / 6,202 | 303 / 3,193 | +| split-A test spectra inside the split-B tables | 31,570 / 57,437 | 13,413 / 57,437 | + +### 5.4 Retention times (split A row metadata) + +`split_A_full_msnlib/msnlib_rt.csv.gz` was exported from `MSnLib_with_rt.csv` after reading +both files in parallel and comparing them row by row: + +| check | result | +| --- | --- | +| header prefix | 7-column `MSnLib.csv` header equals the first seven columns of the 8-column with-RT header | PASS | +| rows compared | 560,084 / 560,084 | PASS | +| first seven columns identical at every row | 0 mismatches | PASS | +| extra rows at the end of either file | 0 / 0 | PASS | +| unparsable RT values | 0 / 560,084 | PASS | +| distinct RT strings | 8,369 (RT is not constant) | PASS | + +Shipped table: `row_index,rt`, 560,084 rows, 1,483,069 bytes, SHA-256 +`994053612db874f7ac7985f278e04cc3463f3b93cd649a195bd167c4c6c7d3d8`; gzipped only (no +plain twin) to keep the package compact, and recorded in `stats.json` → +`splits.A.retention_times` and `verification.rt_export`. + +## 6. Release integrity + +`rebuild/verify_release.py` also verifies: + +* every plain `.csv` is byte-identical to its `.csv.gz` twin (16 pairs); +* `stats.json` documents exactly the shipped files (except `stats.json` and `SHA256SUMS`) + and every recorded byte size and SHA-256 matches; +* `SHA256SUMS` lists every shipped file except itself and every digest matches; +* no retired legacy project naming appears anywhere in the shipped text files (the check + itself is written so that the verifier does not contain the forbidden string); +* no internal absolute paths (data-preparation workspaces, cluster scratch directories, + user home directories) and no private keys appear in the shipped text files. + +Package size: 58 shipped data/document files (plus `stats.json` and `SHA256SUMS`); +192,701,913 bytes. The `.csv.gz`-only upload subset is ≈ 23.0 MiB; the full upload is +≈ 183.8 MiB. + +## 7. Voting units: official 5,002 source-SMILES groups and 4,888 canonical groups + +The published multiple-spectrum voting task reports `n_molecules = 5002`. Verified +member-for-member: those 5,002 groups are the test spectra grouped by the **MSnLib source +SMILES string** (5,003 distinct strings, one occurring in a single spectrum → 5,002 groups +covering 57,436 spectra). This is the **official voting unit** and is shipped as +`split_A_full_msnlib/test_molecules_voting.csv`. + +An alternative chemical-deduplication view groups the same test spectra by **RDKit +canonical isomeric SMILES**: 114 source-string groups merge into chemically identical +molecules, giving **4,888 groups** covering the same 57,436 spectra (the single excluded +molecule is `CC(C)(C)OC(=O)NCC1(CC(=O)O)CCCCC1`). It is shipped as +`split_A_full_msnlib/test_molecules_voting_canonical_view.csv` and is **not** the official +voting unit. + +No data was altered to force either count. Details: `split_A_full_msnlib/VERIFY.md` §7 and +`stats.json` → `splits.A.anomaly`. + +## 8. What could not be verified from this package alone + +* The peak arrays themselves (`mzs`/`intensities`) are not part of this manifest; they are + hosted in the same Hugging Face dataset (`dsadd4/UltraMS-MSnLib-Benchmark`) as + `MSnLib.csv` (752,707,651 bytes, SHA-256 + `be54b33039cf18675751ea3c6354b592177c899a0cd5df303ae616330133ec07`), together with + `MSnLib_candidates.json` (1,368,264,026 bytes, SHA-256 + `125a1cdcc57a3fcef8cc76d5322ac0c434cd09b0bfb9e0c9d28bddf052f45fcc`). The row pointers and + `row_formula_fold.csv` are the authoritative link back to the spectra. +* The historical Figure-3 analysis artifacts themselves; only the published repository + voting-group table and the frozen protocol arrays were cross-checked. +* The exact physical row order of `MSnLib.csv` beyond what the shipped tables encode; the + package depends on the row pointers, not on reconstructing the file order. + +## 9. Reproduce this verification + +```bash +python3 rebuild/verify_release.py # 140 checks, exit 0 +shasum -a 256 -c SHA256SUMS # macOS; sha256sum -c SHA256SUMS on Linux +``` + +## 10. Transcript of `rebuild/verify_release.py` + +Unedited output against the final package contents (140 checks, exit status 0): + +```text +[PASS] csv.gz twins byte-identical to plain csv +[PASS] B/pos: protocol adduct vocabulary == [M+H]+ :: ['[M+H]+'] +[PASS] B/pos: preprocessed row metadata covers all 301,636 rows uniquely +[PASS] B/pos: compound split counts match manifest :: {'train': 28944, 'val': 6202, 'test': 6202} vs {'test': 6202, 'train': 28944, 'val': 6202} +[PASS] B/pos: compound vocabulary is exactly the frozen smiles vocabulary :: 41348 vs 41348 +[PASS] B/pos: compound_ids unique +[PASS] B/pos: spectra per compound sum to manifest valid rows :: 301636 +[PASS] B/pos: split table columns are the released schema :: ['polarity', 'compound_id', 'canonical_isomeric_smiles', 'split', 'n_spectra', 'n_frozen_queries', 'n_raw_smiles_variants', 'first_msnlib_csv_data_row'] +[PASS] B/pos: train/val/test compound sets pairwise disjoint +[PASS] B/pos: the three compound sets cover the whole vocabulary +[PASS] B/pos/val: query count 6,202 matches manifest :: 6202 vs 6202 +[PASS] B/pos/val: library count 250,424 matches manifest :: 250424 vs 250424 +[PASS] B/pos/val: ordered query SMILES sha256 matches manifest +[PASS] B/pos/val: ordered library SMILES sha256 matches manifest +[PASS] B/pos/val: table row order == frozen query_index/library_index +[PASS] B/pos/val: query rows and library rows are disjoint :: 0 shared rows +[PASS] B/pos/val: queries are one spectrum per compound in this fold +[PASS] B/pos/val: library compounds respect the fold scope +[PASS] B/pos/val: query table maps to protocol_pos.npz query rows +[PASS] B/pos/val: library table maps to protocol_pos.npz library rows +[PASS] B/pos/val: source rows unique in each table +[PASS] B/pos/val: n_library_positives column reproduces from the library table + (pos/val queries with a library positive: 6,194 / 6,202) +[PASS] B/pos/val: adduct column is strict [M+H]+ everywhere +[PASS] B/pos/val: csv line = data row + 2 (header offset, no embedded newlines) +[PASS] B/pos/val: precursor_mz/n_peaks agree with frozen row metadata (queries) +[PASS] B/pos/val: query/library table columns are the released schema +[PASS] B/pos/test: query count 6,202 matches manifest :: 6202 vs 6202 +[PASS] B/pos/test: library count 295,434 matches manifest :: 295434 vs 295434 +[PASS] B/pos/test: ordered query SMILES sha256 matches manifest +[PASS] B/pos/test: ordered library SMILES sha256 matches manifest +[PASS] B/pos/test: table row order == frozen query_index/library_index +[PASS] B/pos/test: query rows and library rows are disjoint :: 0 shared rows +[PASS] B/pos/test: queries are one spectrum per compound in this fold +[PASS] B/pos/test: library compounds respect the fold scope +[PASS] B/pos/test: query table maps to protocol_pos.npz query rows +[PASS] B/pos/test: library table maps to protocol_pos.npz library rows +[PASS] B/pos/test: source rows unique in each table +[PASS] B/pos/test: n_library_positives column reproduces from the library table +[PASS] B/pos/test: queries with an exact-adduct library positive == manifest (6,201) :: 6201 +[PASS] B/pos/test: source-row hashes match manifest +[PASS] B/pos/test: adduct column is strict [M+H]+ everywhere +[PASS] B/pos/test: csv line = data row + 2 (header offset, no embedded newlines) +[PASS] B/pos/test: precursor_mz/n_peaks agree with frozen row metadata (queries) +[PASS] B/pos/test: query/library table columns are the released schema +[PASS] B/pos: test queries + test library partition all preprocessed rows +[PASS] B/pos: protocol train_rows all belong to train compounds +[PASS] B/pos: protocol val_query_rows all belong to val compounds +[PASS] B/pos: protocol test_query_rows all belong to test compounds +[PASS] B/pos: source MSnLib.csv sha256 recorded +[PASS] B/neg: protocol adduct vocabulary == [M-H]- :: ['[M-H]-'] +[PASS] B/neg: preprocessed row metadata covers all 140,193 rows uniquely +[PASS] B/neg: compound split counts match manifest :: {'train': 14907, 'val': 3193, 'test': 3193} vs {'test': 3193, 'train': 14907, 'val': 3193} +[PASS] B/neg: compound vocabulary is exactly the frozen smiles vocabulary :: 21293 vs 21293 +[PASS] B/neg: compound_ids unique +[PASS] B/neg: spectra per compound sum to manifest valid rows :: 140193 +[PASS] B/neg: split table columns are the released schema :: ['polarity', 'compound_id', 'canonical_isomeric_smiles', 'split', 'n_spectra', 'n_frozen_queries', 'n_raw_smiles_variants', 'first_msnlib_csv_data_row'] +[PASS] B/neg: train/val/test compound sets pairwise disjoint +[PASS] B/neg: the three compound sets cover the whole vocabulary +[PASS] B/neg/val: query count 3,193 matches manifest :: 3193 vs 3193 +[PASS] B/neg/val: library count 116,135 matches manifest :: 116135 vs 116135 +[PASS] B/neg/val: ordered query SMILES sha256 matches manifest +[PASS] B/neg/val: ordered library SMILES sha256 matches manifest +[PASS] B/neg/val: table row order == frozen query_index/library_index +[PASS] B/neg/val: query rows and library rows are disjoint :: 0 shared rows +[PASS] B/neg/val: queries are one spectrum per compound in this fold +[PASS] B/neg/val: library compounds respect the fold scope +[PASS] B/neg/val: query table maps to protocol_neg.npz query rows +[PASS] B/neg/val: library table maps to protocol_neg.npz library rows +[PASS] B/neg/val: source rows unique in each table +[PASS] B/neg/val: n_library_positives column reproduces from the library table + (neg/val queries with a library positive: 3,163 / 3,193) +[PASS] B/neg/val: adduct column is strict [M-H]- everywhere +[PASS] B/neg/val: csv line = data row + 2 (header offset, no embedded newlines) +[PASS] B/neg/val: precursor_mz/n_peaks agree with frozen row metadata (queries) +[PASS] B/neg/val: query/library table columns are the released schema +[PASS] B/neg/test: query count 3,193 matches manifest :: 3193 vs 3193 +[PASS] B/neg/test: library count 137,000 matches manifest :: 137000 vs 137000 +[PASS] B/neg/test: ordered query SMILES sha256 matches manifest +[PASS] B/neg/test: ordered library SMILES sha256 matches manifest +[PASS] B/neg/test: table row order == frozen query_index/library_index +[PASS] B/neg/test: query rows and library rows are disjoint :: 0 shared rows +[PASS] B/neg/test: queries are one spectrum per compound in this fold +[PASS] B/neg/test: library compounds respect the fold scope +[PASS] B/neg/test: query table maps to protocol_neg.npz query rows +[PASS] B/neg/test: library table maps to protocol_neg.npz library rows +[PASS] B/neg/test: source rows unique in each table +[PASS] B/neg/test: n_library_positives column reproduces from the library table +[PASS] B/neg/test: queries with an exact-adduct library positive == manifest (3,160) :: 3160 +[PASS] B/neg/test: source-row hashes match manifest +[PASS] B/neg/test: adduct column is strict [M-H]- everywhere +[PASS] B/neg/test: csv line = data row + 2 (header offset, no embedded newlines) +[PASS] B/neg/test: precursor_mz/n_peaks agree with frozen row metadata (queries) +[PASS] B/neg/test: query/library table columns are the released schema +[PASS] B/neg: test queries + test library partition all preprocessed rows +[PASS] B/neg: protocol train_rows all belong to train compounds +[PASS] B/neg: protocol val_query_rows all belong to val compounds +[PASS] B/neg: protocol test_query_rows all belong to test compounds +[PASS] B/neg: source MSnLib.csv sha256 recorded +[PASS] B: cross-polarity pos-test x neg-test intersection reproduces stats.json :: 354 vs 354 +[PASS] A: formula_split columns :: ['formula', 'fold', 'n_spectra'] +[PASS] A: formula_split has 21,107 unique formulas +[PASS] A: formula fold values are train/val/test +[PASS] A: formula-level counts 16,885 / 2,110 / 2,112 :: {'train': 16885, 'val': 2110, 'test': 2112} +[PASS] A: spectra counts 446,667 / 55,980 / 57,437 :: {'train': 446667, 'val': 55980, 'test': 57437} +[PASS] A: total spectra = 560,084 +[PASS] A: row_formula_fold covers rows 0..560,083 in order +[PASS] A: every formula occurs in exactly one fold +[PASS] A: row_formula_fold agrees with formula_split (fold and n_spectra) +[PASS] A: row-level fold totals match formula_split +[PASS] A: test_spectra columns are the released schema :: ['row_index', 'smiles', 'precursor_mz', 'adduct', 'collision_energy', 'fold', 'canonical_isomeric_smiles'] +[PASS] A: test_spectra has 57,437 rows, all fold=test +[PASS] A: test_spectra row_index equals the rows marked test in row_formula_fold +[PASS] A: val_spectra has 55,980 rows, all fold=val +[PASS] A: val_spectra row_index equals the rows marked val in row_formula_fold +[PASS] A: official voting-unit table columns are group_id, smiles, n_spectra :: ['group_id', 'smiles', 'n_spectra'] +[PASS] A: official voting-unit table (MSnLib source SMILES) reproduces from test_spectra +[PASS] A: official voting-unit table has 5,002 groups / 57,436 spectra +[PASS] A: canonical-view table columns are group_id, canonical_isomeric_smiles, n_spectra :: ['group_id', 'canonical_isomeric_smiles', 'n_spectra'] +[PASS] A: canonical-view table reproduces from test_spectra +[PASS] A: canonical-view table has 4,888 groups / 57,436 spectra +[PASS] A: exactly one test spectrum lies outside the voting tables :: CC(C)(C)OC(=O)NCC1(CC(=O)O)CCCCC1 +[PASS] A: retention-time companion table is shipped and matches stats.json :: split_A_full_msnlib/msnlib_rt.csv.gz +[PASS] A: retention-time table columns are row_index, rt :: ['row_index', 'rt'] +[PASS] A: retention-time table has 560,084 rows in row order +[PASS] A: every retention time is present and numeric :: 0 empty, 0 non-numeric +[PASS] A/B: every split-B table row exists in row_formula_fold :: 0 missing +[PASS] A/B: split-B tables cover all 441,829 preprocessed spectra :: 441829 +[PASS] A/B: compound-level cross tab reproduces stats.json +[PASS] A/B: spectra-level cross tab reproduces stats.json +[PASS] A/B: row-level split-B x split-A cross tab reproduces stats.json +[PASS] A/B: row-level split-B totals equal the manifest split-spectra counts +[PASS] A/B/pos: A-test rows inside the split-B tables reproduce stats.json :: 31570 vs 31570 +[PASS] A/B/neg: A-test rows inside the split-B tables reproduce stats.json :: 13413 vs 13413 +[PASS] A/B: every split-B compound has a single split-A fold (same formula) +[PASS] stats.json documents exactly the shipped files (except stats.json and SHA256SUMS) :: missing=[] extra=[] +[PASS] stats.json byte sizes and sha256 match every shipped file +[PASS] SHA256SUMS parses as ' ' lines +[PASS] SHA256SUMS covers every shipped file except itself :: 60 entries +[PASS] SHA256SUMS hashes match the files +[PASS] no retired legacy project naming anywhere in the shipped text files +[PASS] no internal absolute paths or private keys in the shipped text files + +140/140 checks passed +``` + +## 11. Version + +Release `1.0.0`, generated 2026-11-04. Any change to the tables or protocol files +invalidates these hashes and requires a new version directory. diff --git a/figures_mapping.md b/figures_mapping.md new file mode 100644 index 0000000000000000000000000000000000000000..9352444a2bc7f7875e5e5215d0a54606c1d71f92 --- /dev/null +++ b/figures_mapping.md @@ -0,0 +1,124 @@ +# Figure → split mapping + +This package contains the two frozen MSnLib splits behind the UltraMS manuscript. They are +different objects and answer different questions: + +* **Split A — UltraMS MSnLib formula-level split** (`split_A_full_msnlib/`): the complete + MSnLib library (560,084 spectra, all adducts) split by molecular formula into 16,885 / + 2,110 / 2,112 formulas and 446,667 / 55,980 / 57,437 spectra (train / validation / test). + Formula-disjoint, not molecule-disjoint. Test fold: 57,437 spectra, 2,112 formulas, + 5,003 source SMILES / 4,889 canonical molecules. +* **Split B — strict-adduct molecule-level split** (`splits/`, `queries/`, `libraries/`): + the strict `[M+H]+` and `[M-H]-` subsets (447,956 source rows) re-split 70/15/15 at the + level of RDKit canonical isomeric SMILES, separately per polarity, with frozen queries + and libraries for spectrum-to-spectrum library search. Molecule-disjoint within each + polarity. Test tasks: 6,202 positive and 3,193 negative queries against 295,434 and + 137,000 library spectra. + +## 1. Panel mapping + +| figure panel | split | evaluation population / task | +| --- | --- | --- | +| Figure 2b — ionization-polarity recognition | **A** | polarity prediction over the split-A evaluation population (A test fold; A train / validation used for fitting and reference). | +| Figure 2j — peak-token embedding chemical atlas | **A** | peak-token embedding visualization/analysis over the split-A test fold with split-A reference spectra; colours are chemical properties, not a model output. | +| Figure 3a — single-spectrum candidate ranking (Hit@1/5/20) | **A** | 57,437 split-A test spectra as queries, ranked against the per-formula candidate tables used by the manuscript (candidate ranking tables are part of the UltraMS repository, not of this split package). | +| Figure 3b — score/rank density and cumulative Top-k | **A** | same 57,437 split-A test queries and their candidate rankings. | +| Figure 3d — multiple-spectrum voting | **A** | 57,437 split-A test spectra grouped into the **official voting units: 5,002 MSnLib source-SMILES groups covering 57,436 spectra** (`split_A_full_msnlib/test_molecules_voting.csv`); the alternative canonical-isomeric-SMILES view (4,888 groups, same 57,436 spectra) is `split_A_full_msnlib/test_molecules_voting_canonical_view.csv`; the retention times used by this analysis are `split_A_full_msnlib/msnlib_rt.csv.gz` (`row_index, rt`). See the parent `README.md` §4.3/§4.5. | +| Figure 3g — empirical rank CDF | **A** | 57,437 split-A test queries. | +| Figure 3a_sp_4 — label-blind consensus grouping | **A** | split-A test fold, label-blind grouping of same-molecule spectra. | +| Figure 3a_sp_5 — promoted MSnLib fingerprint analysis | **A** | split-A fingerprint-prediction evaluation population (split-A train / validation for fitting). | +| baselines — single-spectrum Top-1 table | **A** | 57,437 split-A test queries, one ranking per method. | +| Figure 3e — strict-adduct library search, FDR–recall | **B** | strict `[M+H]+`: 6,202 test queries vs 295,434 library spectra (recall denominator 6,201); strict `[M-H]-`: 3,193 vs 137,000 (denominator 3,160). Validation tasks: 6,202 / 250,424 and 3,193 / 116,135. | +| Figure 3f — cross-polarity molecular retrieval | **B** | molecule-level split-B compounds; one polarity's spectra query the other polarity's library. | +| Figure 3h — seven-method strict-adduct FDR–recall (unused figure) | **B** | same split-B query / library sets as Figure 3e. | +| Figure 3h_sp_1 — FDR threshold transfer | **B** | split-B validation/test query identities; 200 paired molecule-disjoint calibration/held-out assignments over those identities. | +| cross-collision-energy search | **B** | split-B test queries that have at least two collision energies: **6,161** positive and **2,999** negative cross-CE queries (from 6,202 / 3,193 split-B test queries). | +| NPLIB1 and MassSpecGym comparison panels | **not this dataset** | NPLIB1 (3,699 test molecules) and MassSpecGym are independent external benchmarks with their own splits and libraries; they are not derived from MSnLib and are not covered by this package. | +| Figure 3c / Figure 3i case studies | **neither** | case-study panels use specific MSnLib spectra and MAGMa peak annotations; they are not defined by either split table. | + +## 2. Cross-split inconsistency: split A (formulas) vs split B (compounds) + +The two splits are built on different units (formula vs canonical molecule) and different +populations (all adducts vs strict `[M+H]+`/`[M-H]-`), so their fold labels disagree for a +large share of compounds. The tables below are computed by mapping every split-B compound +to its molecular formula through `msnlib_csv_data_row` → `split_A_full_msnlib/row_formula_fold.csv`. +Compound counts are split-B compounds (a compound belongs to one polarity and one split-B +fold). + +### `[M+H]+` — 41,348 compounds + +| split B ↓ / split A → | train | validation | test | total | +| --- | ---: | ---: | ---: | ---: | +| **train** | 23,059 | 2,901 | 2,984 | 28,944 | +| **validation** | 4,924 | 647 | 631 | 6,202 | +| **test** | 4,922 | 626 | **654** | 6,202 | +| total | 32,905 | 4,174 | 4,269 | 41,348 | + +Same-fold compounds: **24,360 / 41,348 (58.9 %)**. +Of the 6,202 split-B positive test compounds only **654 (10.5 %)** are split-A test +compounds; 4,922 (79.4 %) are split-A train compounds. + +### `[M-H]-` — 21,293 compounds + +| split B ↓ / split A → | train | validation | test | total | +| --- | ---: | ---: | ---: | ---: | +| **train** | 12,035 | 1,447 | 1,425 | 14,907 | +| **validation** | 2,552 | 307 | 334 | 3,193 | +| **test** | 2,541 | 349 | **303** | 3,193 | +| total | 17,128 | 2,103 | 2,062 | 21,293 | + +Same-fold compounds: **12,645 / 21,293 (59.4 %)**. +Of the 3,193 split-B negative test compounds only **303 (9.5 %)** are split-A test +compounds. + +### Spectra-level view + +The split-B tables cover all 441,829 preprocessed strict-adduct spectra (301,636 positive + +140,193 negative); each maps to exactly one split-A fold: + +`[M+H]+` — 301,636 preprocessed spectra: + +| split B ↓ / split A → | train | validation | test | total | +| --- | ---: | ---: | ---: | ---: | +| **train** | 168,804 | 20,917 | 22,024 | 211,745 | +| **validation** | 35,535 | 4,604 | 4,742 | 44,881 | +| **test** | 35,716 | 4,490 | **4,804** | 45,010 | +| total | 240,055 | 30,011 | 31,570 | 301,636 | + +`[M-H]-` — 140,193 preprocessed spectra: + +| split B ↓ / split A → | train | validation | test | total | +| --- | ---: | ---: | ---: | ---: | +| **train** | 79,644 | 9,523 | 9,234 | 98,401 | +| **validation** | 16,760 | 1,981 | 2,186 | 20,927 | +| **test** | 16,609 | 2,263 | **1,993** | 20,865 | +| total | 113,013 | 13,767 | 13,413 | 140,193 | + +The spectra-level matrix is computed from the frozen `protocol/` row metadata (each +preprocessed row → its compound → its split-B fold) and `split_A_full_msnlib/row_formula_fold.csv`; +the per-split totals equal the split-B `split_spectra_counts` of the frozen manifest +(211,745 / 44,881 / 45,010 positive and 98,401 / 20,927 / 20,865 negative). + +(Recompute with `rebuild/verify_release.py`, which rebuilds both matrices from the shipped +tables.) + +### Relation of the split-A test fold to split B + +* 57,437 split-A test spectra in total; +* **31,570 (55.0 %)** are strict `[M+H]+` spectra of the split-B tables, **13,413 (23.3 %)** + are strict `[M-H]-` spectra; 44,983 (78.3 %) therefore lie inside split B; +* the remaining 12,454 split-A test spectra carry other adducts (`[M+FA]-`, `[M+Cl]-`, + `[M+Na]+`, `[M+NH4]+`, `[M+H-H2O]+`, …) and never occur in split B. + +### What this means — and what must not be claimed + +* Split A is **formula-disjoint only**; split B is **compound-disjoint within each + polarity**. Each property holds only inside its own split. +* The two splits **cannot be merged into a global-disjointness claim**: about 41 % of the + split-B compounds are in a different split-A fold, and the same spectrum can be a *test* + spectrum in split A while belonging to a *train* compound in split B (e.g. 4,922 of the + 6,202 positive split-B test compounds are split-A train compounds). +* A score computed on an split-A test spectrum whose compound is split-B train must not be + reported as a "held-out molecule" result, and vice versa. Train and evaluate within one + split only; if a cross-split experiment is unavoidable, state explicitly which split + defines the training population and which defines the test population. diff --git a/hf_dataset_card.md b/hf_dataset_card.md new file mode 100644 index 0000000000000000000000000000000000000000..0110b2caf024ece9e789286316e22f888ad5167a --- /dev/null +++ b/hf_dataset_card.md @@ -0,0 +1,207 @@ +--- +pretty_name: UltraMS MSnLib benchmark (formula-level split A + strict-adduct molecule-level split B) +license: cc-by-4.0 +language: + - en +size_categories: + - 100K **Disjointness.** Split A is formula-disjoint (no formula in two folds); split B is +> molecule-disjoint within each polarity (the train / validation / test compound sets are +> pairwise empty). The two splits must **not** be merged into a global-disjointness claim: +> about 41 % of split-B compounds lie in a different split-A fold, and a spectrum can be +> split-A test while its compound is split-B train. See the package +> `figures_mapping.md` §2 for the full cross-tabulation. + +## Usage + +```python +import pandas as pd + +base = "https://huggingface.co/datasets/dsadd4/UltraMS-MSnLib-Benchmark/resolve/main/" + +# split A — formula-level split of the full library +formulas = pd.read_csv(base + "split_A_full_msnlib/formula_split.csv") +rows = pd.read_csv(base + "split_A_full_msnlib/row_formula_fold.csv") # 560,084 rows +test = pd.read_csv(base + "split_A_full_msnlib/test_spectra.csv") # 57,437 rows +assert formulas.groupby("formula")["fold"].nunique().max() == 1 + +# split B — strict-adduct molecule-level library search +compound_split = pd.read_csv(base + "splits/pos_compound_split.csv") +queries = pd.read_csv(base + "queries/pos_test_queries.csv") +library = pd.read_csv(base + "libraries/pos_test_library.csv") + +positives = library.groupby("canonical_isomeric_smiles").size() +n_pos = queries["canonical_isomeric_smiles"].map(positives).fillna(0).astype(int) +denominator = int((n_pos > 0).sum()) # 6,201 +``` + +With `datasets` (one config per table, see the YAML header): + +```python +from datasets import load_dataset +queries = load_dataset("dsadd4/UltraMS-MSnLib-Benchmark", "split_B_pos_test_queries", split="train") +``` + +Peak data are **not** part of the split tables. Every row is joined back to the spectra by +`row_index` / `msnlib_csv_data_row` / `first_msnlib_csv_data_row`, which point into +`MSnLib.csv`. `MSnLib.csv` and `MSnLib_candidates.json` are hosted in the same dataset; see +**Hosted files** below. + +## Columns + +* `split_A_full_msnlib/formula_split.csv`: `formula, fold, n_spectra` +* `split_A_full_msnlib/row_formula_fold.csv`: `row_index, formula, fold` +* `split_A_full_msnlib/{test,val}_spectra.csv`: `row_index, smiles, precursor_mz, adduct, + collision_energy, fold, canonical_isomeric_smiles` +* `split_A_full_msnlib/test_molecules_voting.csv`: `group_id, smiles, n_spectra` — + **official** voting units: 5,002 MSnLib-source-SMILES groups covering 57,436 spectra, the + grouping of the published multiple-spectrum voting task (`n_molecules = 5002`) +* `split_A_full_msnlib/test_molecules_voting_canonical_view.csv`: `group_id, + canonical_isomeric_smiles, n_spectra` — alternative canonical view: 4,888 groups covering + the same 57,436 spectra +* `split_A_full_msnlib/msnlib_rt.csv.gz`: `row_index, rt` — per-spectrum retention time in + seconds, aligned 1:1 to the `MSnLib.csv` data rows (560,084 rows) +* `splits/*_compound_split.csv`: `polarity, compound_id, canonical_isomeric_smiles, split, + n_spectra, n_frozen_queries, n_raw_smiles_variants, first_msnlib_csv_data_row` +* `queries/*.csv`: `polarity, split, query_index, compound_id, canonical_isomeric_smiles, + adduct, msnlib_csv_data_row, msnlib_csv_line, precursor_mz, n_peaks, collision_energy, + source_smiles_raw, n_library_positives` +* `libraries/*.csv`: same as queries with `library_index` and `compound_split` instead of + `query_index`; row order is the frozen library order + +## Split-B evaluation protocol + +1. Score every query against the complete library of its task (no candidate short list). +2. Correct = the top-1 library spectrum has the same canonical compound identity. +3. Empirical FDR = `(accepted − correct) / accepted`; identification recall = + `correct / n_queries_with_library_positive` (6,201 / 3,160 for the two test tasks). + Queries without a library positive enter the FDR denominator but not the recall + denominator; `n_library_positives` is provided per query. +4. The test library contains all preprocessed spectra of the polarity except the selected + test queries; the validation library contains train and validation compounds only. +5. Validation is for model selection only; evaluate the test fold once. + +## Hosted files + +The dataset hosts the complete manifest plus two large source files. Every file of the +manifest is checksummed in `SHA256SUMS`; the two large files are kept in a separate upload +step (see `hf_upload_commands.sh`, dry-run by default). + +| hosted file | bytes | SHA-256 | purpose | +| --- | ---: | --- | --- | +| manifest: `split_A_full_msnlib/`, `splits/`, `queries/`, `libraries/`, `protocol/`, `rebuild/`, docs (59 files) | ≈ 185.2 MiB | see `SHA256SUMS` | the two benchmark splits, verifier, docs | +| `split_A_full_msnlib/msnlib_rt.csv.gz` | 1,483,069 | `994053612db874f7ac7985f278e04cc3463f3b93cd649a195bd167c4c6c7d3d8` | compact per-spectrum retention time (`row_index, rt` in seconds), aligned 1:1 to `MSnLib.csv`; used by the label-blind grouping analysis | +| `MSnLib.csv` | 752,707,651 | `be54b33039cf18675751ea3c6354b592177c899a0cd5df303ae616330133ec07` | full source CSV: one row per MSnLib spectrum (560,084 rows); every row pointer in the split tables resolves here | +| `MSnLib_candidates.json` | 1,368,264,026 | `125a1cdcc57a3fcef8cc76d5322ac0c434cd09b0bfb9e0c9d28bddf052f45fcc` | candidate SMILES lists behind the single-spectrum candidate-ranking task: a JSON object mapping a query SMILES string to its candidate SMILES list (9,886 query entries) | + +`MSnLib.csv` is the UltraMS CSV conversion of the MSnLib original release (Zenodo +10.5281/zenodo.11163380, CC BY 4.0), whose 18 per-file MS2 JSONL record lists contain the +same 560,084 spectra. `MSnLib_candidates.json` contains candidate SMILES lists derived from +the MSnLib compound set; both files carry the MSnLib attribution. + +## Provenance, verification, license + +* Source rows: `MSnLib.csv` (560,084 rows) converted from the MSnLib original release + (Brungs et al., CC BY 4.0; Zenodo 10.5281/zenodo.11163380). +* Hosted source files: `MSnLib.csv` (752,707,651 bytes, SHA-256 `be54b330…`) and + `MSnLib_candidates.json` (1,368,264,026 bytes, SHA-256 `125a1cdc…`). +* Frozen split-B manifest, seeds 42 / 43, query seed 119; frozen split-A fold assignment + from the `fold` column of `MSnLib.csv`. +* `SHA256SUMS` covers every file; `rebuild/verify_release.py` is a self-contained verifier + that re-checks every count, ordering hash, disjointness statement, cross-split statistic + and checksum offline. +* License **CC BY 4.0**, with attribution to MSnLib (CC BY 4.0); Apache-2.0 for the two + UltraMS producer scripts. See the package `NOTICE.md`. + +## Citation + +```bibtex +@misc{ultrams_msnlib_benchmark_2026, + title = {UltraMS MSnLib benchmark: full-library formula-level split and strict-adduct molecule-level library-search split}, + author = {Li, Yifan and Zhong, Yunhua and Liu, Pan and Xia, Jun}, + year = {2026}, + note = {Derived from MSnLib (Brungs, Schmid, Pluskal; CC BY 4.0, Zenodo 10.5281/zenodo.11163380)}, + howpublished = {Hugging Face / Zenodo dataset, version 1.0.0} +} +``` + +Please also cite MSnLib (doi:10.1038/s41592-025-02813-0) and the UltraMS manuscript. diff --git a/hf_upload_commands.sh b/hf_upload_commands.sh new file mode 100644 index 0000000000000000000000000000000000000000..a5b5db2e45e2d838b75bc9ddcea2b3e7039a79b2 --- /dev/null +++ b/hf_upload_commands.sh @@ -0,0 +1,129 @@ +#!/usr/bin/env bash +# Upload ultrams_msnlib_benchmark_v1 to Hugging Face. +# +# THIS SCRIPT HAS NOT BEEN EXECUTED for this package. It is a reviewed command draft: +# every command is printed first, and nothing is uploaded unless you pass --execute. +# +# ./hf_upload_commands.sh # print the commands and the pre-flight checklist +# ./hf_upload_commands.sh --gz-only # same, but upload only the *.csv.gz tables +# ./hf_upload_commands.sh --execute # actually run them (requires HF_TOKEN in the env) +# +# Managed files: every file of this manifest (~185 MiB, including the compact retention-time +# table split_A_full_msnlib/msnlib_rt.csv.gz), plus two large source files that +# are hosted alongside it because the split tables point into them: +# MSnLib.csv 752,707,651 B sha256 be54b33039cf18675751ea3c6354b592177c899a0cd5df303ae616330133ec07 +# MSnLib_candidates.json 1,368,264,026 B sha256 125a1cdcc57a3fcef8cc76d5322ac0c434cd09b0bfb9e0c9d28bddf052f45fcc +# Set MSNLIB_DATA_DIR to the directory that contains those two files (or override the two +# individual paths). +# +# Prerequisites (not installed by this script): +# python -m pip install -U "huggingface_hub[cli]" +# export HF_TOKEN=... # never commit a token, never paste one into this repo +set -euo pipefail + +PKG_DIR="$(cd -- "$(dirname -- "${BASH_SOURCE[0]}")" && pwd)" +REPO_TYPE="dataset" +# Dataset id placeholder agreed for the UltraMS MSnLib benchmark. +REPO_ID="${HF_DATASET_REPO_ID:-dsadd4/UltraMS-MSnLib-Benchmark}" +VISIBILITY="${HF_DATASET_VISIBILITY:-public}" +COMMIT_MESSAGE="UltraMS MSnLib benchmark v1.0.0 (formula-level split A + strict-adduct molecule-level split B)" +# Large hosted files (not part of this manifest). +DATA_DIR="${MSNLIB_DATA_DIR:-/path/to/data-workspace/datasets/MSnLib}" +MSNLIB_CSV="${MSNLIB_CSV:-$DATA_DIR/MSnLib.csv}" +MSNLIB_CANDIDATES="${MSNLIB_CANDIDATES:-$DATA_DIR/MSnLib_candidates.json}" +MSNLIB_CSV_SHA256="be54b33039cf18675751ea3c6354b592177c899a0cd5df303ae616330133ec07" +MSNLIB_CANDIDATES_SHA256="125a1cdcc57a3fcef8cc76d5322ac0c434cd09b0bfb9e0c9d28bddf052f45fcc" + +GZ_ONLY=0 +EXECUTE=0 +for arg in "$@"; do + case "$arg" in + --gz-only) GZ_ONLY=1 ;; + --execute) EXECUTE=1 ;; + -h|--help) + sed -n '2,17p' "${BASH_SOURCE[0]}" + exit 0 + ;; + *) + echo "unknown argument: $arg" >&2 + exit 2 + ;; + esac +done + +UPLOAD_ARGS=("$REPO_ID" "$PKG_DIR" --repo-type "$REPO_TYPE" --commit-message "$COMMIT_MESSAGE") +if [[ "$GZ_ONLY" == 1 ]]; then + # skip the plain CSV copies and the local-only bookkeeping files + UPLOAD_ARGS+=(--exclude "*.csv" --exclude ".DS_Store") +fi + +echo "package : $PKG_DIR" +echo "repo : $REPO_ID (type=$REPO_TYPE, visibility=$VISIBILITY)" +echo "mode : $([[ $GZ_ONLY == 1 ]] && echo '*.csv.gz + docs + protocol only' || echo 'everything')" +echo "large : $MSNLIB_CSV (752,707,651 B)" +echo " $MSNLIB_CANDIDATES (1,368,264,026 B)" +echo +echo "--- pre-flight checklist (all must be true before uploading) ---" +cat <<'CHECKLIST' +[ ] 1. shasum -a 256 -c SHA256SUMS (macOS) or sha256sum -c SHA256SUMS (Linux) + reports OK for every file. +[ ] 2. python3 rebuild/verify_release.py exits 0 with every check PASS and no FAIL. +[ ] 3. No retired legacy project naming: grep -rni "" . | wc -l -> 0 + (the verifier checks this automatically; do not create files that reintroduce it). +[ ] 4. No internal absolute paths from the build environment (data-preparation + workspaces, cluster scratch directories, user home directories) and no password/token value + is present in any file; the verifier checks this automatically. +[ ] 5. Human sign-off on: dataset id (dsadd4/UltraMS-MSnLib-Benchmark), visibility, author + list in hf_dataset_card.md, license (CC BY 4.0) and the MSnLib attribution in NOTICE.md. +[ ] 6. HF_TOKEN is exported in the current shell only (never written to disk). +[ ] 7. Total upload size is understood: ~185 MiB manifest (+ ~24 MiB with --gz-only instead + of the plain CSVs) plus 752,707,651 B MSnLib.csv and 1,368,264,026 B + MSnLib_candidates.json (≈ 2.1 GiB in total). +[ ] 8. The two large hosted files are checked before upload: + sha256sum "$MSNLIB_CSV" -> be54b33039cf18675751ea3c6354b592177c899a0cd5df303ae616330133ec07 + sha256sum "$MSNLIB_CANDIDATES" -> 125a1cdcc57a3fcef8cc76d5322ac0c434cd09b0bfb9e0c9d28bddf052f45fcc +[ ] 9. The dataset card upload must refresh hf_dataset_card.md as the card (YAML header first). +CHECKLIST +echo +echo "--- commands ---" +cat </dev/null || { + echo "the 'hf' CLI is not installed: python -m pip install -U 'huggingface_hub[cli]'" >&2 + exit 1 +} + +: "${MSNLIB_CSV:?set MSNLIB_DATA_DIR or MSNLIB_CSV to the MSnLib.csv path}" +: "${MSNLIB_CANDIDATES:?set MSNLIB_DATA_DIR or MSNLIB_CANDIDATES to the MSnLib_candidates.json path}" +set -x +hf auth login --token "$HF_TOKEN" +hf repo create "$REPO_ID" --repo-type "$REPO_TYPE" "--$VISIBILITY" || true +hf upload "${UPLOAD_ARGS[@]}" +hf upload "$REPO_ID" "$MSNLIB_CSV" "MSnLib.csv" --repo-type "$REPO_TYPE" --commit-message "$COMMIT_MESSAGE" +hf upload "$REPO_ID" "$MSNLIB_CANDIDATES" "MSnLib_candidates.json" --repo-type "$REPO_TYPE" --commit-message "$COMMIT_MESSAGE" +set +x +echo "upload finished; verify the remote tree and checksums before announcing the release." diff --git a/libraries/neg_test_library.csv b/libraries/neg_test_library.csv new file mode 100644 index 0000000000000000000000000000000000000000..cdbd70c0006ea323fb7dd7b57c22fbf343341e69 --- /dev/null +++ b/libraries/neg_test_library.csv @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d0ebc03945ef98d0ab812461f1bf5ac3aeb739d01022ff39e16fe389adba75ad +size 23043794 diff --git a/libraries/neg_test_library.csv.gz b/libraries/neg_test_library.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..617a3a9849ac0368cf0f6dd10476078a04b7d25a --- /dev/null +++ b/libraries/neg_test_library.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e1d9a677f399a8c3ebadb8d8851fb95cf2a3c33800bb22333360aaef65f82048 +size 2318848 diff --git a/libraries/neg_val_library.csv b/libraries/neg_val_library.csv new file mode 100644 index 0000000000000000000000000000000000000000..12b846e606e2ce7271f55a5ed0e414ac4ec4c502 --- /dev/null +++ b/libraries/neg_val_library.csv @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:9af61236009ea964ca36648ed7159dcea67d7cac69af753998006ac84aab0b2e +size 19394902 diff --git a/libraries/neg_val_library.csv.gz b/libraries/neg_val_library.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..80e018e3dedb1ffc607632d74762885cd2136ea3 --- /dev/null +++ b/libraries/neg_val_library.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:350374662395d238ab050c36cc9d61f100b51efb6e93f6ea5fea88c96ef90721 +size 1964913 diff --git a/libraries/pos_test_library.csv b/libraries/pos_test_library.csv new file mode 100644 index 0000000000000000000000000000000000000000..ca2057ed81a5d9bf46e52d9d4a0624a265f527b1 --- /dev/null +++ b/libraries/pos_test_library.csv @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:42ce92e4f7b38235cda9aaf4b0e920af7b57dc6baee269932caeb6e1f5eec862 +size 48095578 diff --git a/libraries/pos_test_library.csv.gz b/libraries/pos_test_library.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..b94d336a2050241788c4fec17b18f8f804c09346 --- /dev/null +++ b/libraries/pos_test_library.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:967f23c327a738febccd50c6db405ec1d59b10e0daedc559a347bf114da4ac3b +size 4870739 diff --git a/libraries/pos_val_library.csv b/libraries/pos_val_library.csv new file mode 100644 index 0000000000000000000000000000000000000000..a6632b708a3d25957f3ea819d0267836042b1952 --- /dev/null +++ b/libraries/pos_val_library.csv @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:9c9b0d8a9f9c12fc3ccef32da2ea9909214c401e762fb679389167f5debe5852 +size 40549305 diff --git a/libraries/pos_val_library.csv.gz b/libraries/pos_val_library.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..58ad71a69a953550eb71641f05ee3a898ac08f7c --- /dev/null +++ b/libraries/pos_val_library.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:3fad6edbd573b9c65286d7c75968881566e280fdfe1b782318b928cce0b6fd74 +size 4130848 diff --git a/protocol/README.md b/protocol/README.md new file mode 100644 index 0000000000000000000000000000000000000000..df828175d748231b128f1047bd00ca920982515b --- /dev/null +++ b/protocol/README.md @@ -0,0 +1,75 @@ +# Frozen protocol files + +These files are the authoritative definition of the benchmark. The CSV tables in +`splits/`, `queries/` and `libraries/` are a human-readable view of them; if the two ever +disagree, the protocol files win. + +## Files + +| file | content | +| --- | --- | +| `manifest_summary.json` | the frozen manifest of the historical Figure 3h producer: counts, seeds, per-split sizes, ordered-SMILES and source-row SHA-256 values, vocabulary sizes, artifact hashes, input CSV/h5 hashes | +| `protocol_pos.npz` | row-index arrays of the `[M+H]+` task | +| `protocol_neg.npz` | row-index arrays of the `[M-H]-` task | +| `smiles_pos.json` | list of canonical isomeric SMILES of the 41,348 positive compounds; a row's compound is `smiles_pos.json[smiles_index]` | +| `smiles_neg.json` | same for the 21,293 negative compounds | +| `adducts_pos.json`, `adducts_neg.json` | `["[M+H]+"]`, `["[M-H]-"]` — the strict adduct of each task | +| `derived/row_metadata_pos.npz`, `derived/row_metadata_neg.npz` | per-preprocessed-row metadata extracted from the (not redistributed) preprocessed-spectra HDF5 file | + +## `protocol_*.npz` arrays + +Each archive has five 1-D `int64` arrays. Their indices are **frozen preprocessed row +ids**: `0 … 301,635` for `pos`, `0 … 140,192` for `neg`. Row ids follow the source order of +`MSnLib.csv` after the strict-adduct filter and the peak preprocessing; `derived/row_metadata_*.npz` +maps them to `MSnLib.csv` data rows. + +| array | content | length (`pos` / `neg`) | +| --- | --- | --- | +| `train_rows` | training spectra, ordered "sorted train compound, then source order" | 211,745 / 98,401 | +| `val_query_rows` | the validation queries, ordered by sorted validation compound | 6,202 / 3,193 | +| `val_library_rows` | validation library, canonical-compound insertion order minus the validation queries | 250,424 / 116,135 | +| `test_query_rows` | the test queries, ordered by sorted test compound | 6,202 / 3,193 | +| `test_library_rows` | test library, canonical-compound insertion order minus the test queries | 295,434 / 137,000 | + +Invariants (all checked by `rebuild/verify_release.py`): + +* `test_query_rows` and `test_library_rows` are disjoint and together are exactly + `0 … N-1`: the test library is every preprocessed spectrum of the polarity minus the + selected test queries. +* `val_query_rows` and `val_library_rows` are disjoint and only contain compounds of the + train or validation fold; test compounds never appear in the validation task. +* The compound sets behind `train_rows`, `val_query_rows` and `test_query_rows` are the + pairwise-disjoint train / validation / test compound sets. + +## `derived/row_metadata_*.npz` arrays + +| array | dtype | meaning | +| --- | --- | --- | +| `source_row` | int64 | 0-based data row in `MSnLib.csv` (physical line = `source_row + 2`) | +| `smiles_index` | int32 | index into `smiles_*.json` | +| `adduct_index` | int16 | index into `adducts_*.json` (always 0 here) | +| `n_peaks` | uint16 | peaks kept by the preprocessing (≤ 150) | +| `precursor_mz` | float32 | precursor m/z as stored by the frozen protocol | + +These arrays are *derived* from the historical preprocessed-spectra file and are not part +of the original manifest; they are included so that the package can be joined back to +`MSnLib.csv` and to the row-index arrays without that file. Their hashes are in +`../SHA256SUMS` like every other file. + +## `manifest_summary.json` redaction + +The frozen file recorded the absolute path of the original data-preparation workspace in +its `csv` field. The released copy replaces only that string with +`/datasets/MSnLib/MSnLib.csv`; every count, seed, hash +and identity field is byte-identical. Original file SHA-256 +`b83656b2b4d265d1d4ea49df30372e844e207863a7ab768f44f241bd68b8186e`; released copy SHA-256 +`6129ed094df59265a684f436da146ef554d9c774e01768363bf58704f87ec237`. See `../VERIFY.md`. + +## Ordered-list hashes + +`ordered_query_smiles_sha256`, `ordered_library_smiles_sha256` (validation and test), +`query_source_row_sha256` and `library_source_row_sha256` (test) are SHA-256 digests of the +corresponding sequence joined with `"\n"` (no trailing newline), computed over the strings +in frozen order. They can be recomputed directly from the CSV tables — see +`rebuild/verify_release.py`, which does exactly that and compares against +`manifest_summary.json`. diff --git a/protocol/adducts_neg.json b/protocol/adducts_neg.json new file mode 100644 index 0000000000000000000000000000000000000000..46b65cca0e94928e4be3db1acca77754d5d79e9d --- /dev/null +++ b/protocol/adducts_neg.json @@ -0,0 +1,3 @@ +[ + "[M-H]-" +] diff --git a/protocol/adducts_pos.json b/protocol/adducts_pos.json new file mode 100644 index 0000000000000000000000000000000000000000..0a95de217626b1ec676ff659657c0850a3520a4e --- /dev/null +++ b/protocol/adducts_pos.json @@ -0,0 +1,3 @@ +[ + "[M+H]+" +] diff --git a/protocol/derived/row_metadata_neg.npz b/protocol/derived/row_metadata_neg.npz new file mode 100644 index 0000000000000000000000000000000000000000..980d9a1d2c2fb481271341d30b6a34c93864b829 --- /dev/null +++ b/protocol/derived/row_metadata_neg.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e566e864b2a8e34d222a7442f8e561367c92cd8d3d80c12246c0320efe5e7374 +size 439353 diff --git a/protocol/derived/row_metadata_pos.npz b/protocol/derived/row_metadata_pos.npz new file mode 100644 index 0000000000000000000000000000000000000000..728b7883e929f68871903c64686126b30f9b9e10 --- /dev/null +++ b/protocol/derived/row_metadata_pos.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:02aee46a092b4950fa46a5bded773e1946a1296a42aa33e45a8ed24313813b24 +size 927520 diff --git a/protocol/manifest_summary.json b/protocol/manifest_summary.json new file mode 100644 index 0000000000000000000000000000000000000000..0ec5ee40a8c8b4b9be92b78de1364d67b63ec669 --- /dev/null +++ b/protocol/manifest_summary.json @@ -0,0 +1,126 @@ +{ + "adduct_sets": { + "neg": [ + "[M-H]-" + ], + "pos": [ + "[M+H]+" + ] + }, + "compound_identity": "RDKit canonical isomeric SMILES", + "csv": "/datasets/MSnLib/MSnLib.csv", + "csv_sha256": "be54b33039cf18675751ea3c6354b592177c899a0cd5df303ae616330133ec07", + "h5": { + "bytes": 110091598, + "path": "train/output/comparison/fig3_simple_baselines_20260821/fig3h_manifest_strict_adduct_v4/msnlib_fig3h_spectra.h5", + "sha256": "9296d42e060e7019604e16b20ba80ae13128e03b3e8ee912ee2efeb60bafdf59" + }, + "mode_labels": { + "neg": "[M-H]-", + "pos": "[M+H]+" + }, + "modes": { + "neg": { + "artifacts": { + "adducts_neg.json": { + "sha256": "6d2086ae948fe762ee80695f8f04505516b1259bd9c5ce3719ff47fa951622b5" + }, + "protocol_neg.npz": { + "sha256": "7183fca678aa0f97dffdc6f4d4719ac993ca97592e0a468680893d0c0f3741db" + }, + "smiles_neg.json": { + "sha256": "15a4ed45dd55ef27d05ad7a0a14ffcaa9a86e62f5f2120a18c358f748a98b989" + } + }, + "invalid_rows": 4054, + "query_seed": 119, + "raw_adduct_rows": 144247, + "singleton_compounds_retained": 202, + "split_compound_counts": { + "test": 3193, + "train": 14907, + "val": 3193 + }, + "split_seed": 43, + "test": { + "library_source_row_sha256": "99b8d480087a6e90a17cfa8d0653e785285fce1e60cfd3596b4d1cf6d5ca97a4", + "n_library": 137000, + "n_queries_with_library_positive": 3160, + "n_query": 3193, + "ordered_library_smiles_sha256": "00dd373d9e175b070c2bd39595ee9532fdbd94f02a344897e81480e4b7784bc2", + "ordered_query_smiles_sha256": "db0aa2c39a1e5bc3c4463f97166c9d3e3ac150cba323f44bd29b636ccbd6553b", + "query_source_row_sha256": "2c9e896b1a267295882f6658ad664d6aab1648c37c7d02dfe98248fab69c42c8" + }, + "train_spectra": 98401, + "valid_compounds": 21293, + "valid_preprocessed_rows_before_singleton_filter": 140193, + "validation": { + "library_scope": "train and validation compounds only; selected validation query excluded", + "n_library": 116135, + "n_query": 3193, + "ordered_library_smiles_sha256": "3fb782c8fbad923500cc392c5a080ad0718969519b5f69ae63adde0563cd955a", + "ordered_query_smiles_sha256": "3000c6a8bd24ae9dd082706d0ef3bcbd40939e1040f5ffe704a9923665f88412" + }, + "vocabulary": { + "adducts": [ + "[M-H]-" + ], + "n_adducts": 1, + "n_smiles": 21293 + } + }, + "pos": { + "artifacts": { + "adducts_pos.json": { + "sha256": "cafcaae472d3dda2337afb48801e37d9f3a318f5bcfcc9ca013f61815066ccd0" + }, + "protocol_pos.npz": { + "sha256": "51a4a10ee4752b3e9bacd08084ec50a802aa4d852c5d599295fd62d99155f537" + }, + "smiles_pos.json": { + "sha256": "bd4514be073297afd51ad3700661d0a15b2a223b1ebffd449a6a1f4084be6b8f" + } + }, + "invalid_rows": 2073, + "query_seed": 119, + "raw_adduct_rows": 303709, + "singleton_compounds_retained": 39, + "split_compound_counts": { + "test": 6202, + "train": 28944, + "val": 6202 + }, + "split_seed": 42, + "test": { + "library_source_row_sha256": "044dc90f6ff8a69a847b9a289a9225a701a907be84d5a14d854e732c9423e0d0", + "n_library": 295434, + "n_queries_with_library_positive": 6201, + "n_query": 6202, + "ordered_library_smiles_sha256": "4d69c6f65f8c3ed84df54fc2aa6addd7b28fd1c28909386f4e4ced88d31aacce", + "ordered_query_smiles_sha256": "356f355727380d1df02abbb0aaa3391b180a5c7b93b2103058ba54e8dfae51f0", + "query_source_row_sha256": "6dd85e3f3ab28de89b5b3363314a7d84810cf7a53853e150e2160a712610bf9e" + }, + "train_spectra": 211745, + "valid_compounds": 41348, + "valid_preprocessed_rows_before_singleton_filter": 301636, + "validation": { + "library_scope": "train and validation compounds only; selected validation query excluded", + "n_library": 250424, + "n_query": 6202, + "ordered_library_smiles_sha256": "fd4c3083f8930973ca7f1439284b5cec5dff35f4167f1d9da386ca26599b5500", + "ordered_query_smiles_sha256": "39ead3a4ce7f7bed717167cea96f5c929abacae13787db8dd018eb775cd74339" + }, + "vocabulary": { + "adducts": [ + "[M+H]+" + ], + "n_adducts": 1, + "n_smiles": 41348 + } + } + }, + "query_seed": 119, + "runtime_seconds": 144.18453192710876, + "split_seed": 42, + "status": "complete" +} diff --git a/protocol/protocol_neg.npz b/protocol/protocol_neg.npz new file mode 100644 index 0000000000000000000000000000000000000000..aa5b0630f43b24c7e5d8d26b4c3c16a54e8b0675 --- /dev/null +++ b/protocol/protocol_neg.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:7183fca678aa0f97dffdc6f4d4719ac993ca97592e0a468680893d0c0f3741db +size 582720 diff --git a/protocol/protocol_pos.npz b/protocol/protocol_pos.npz new file mode 100644 index 0000000000000000000000000000000000000000..446a33a4114b7661d09eec17809d9b40377fd005 --- /dev/null +++ b/protocol/protocol_pos.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:51a4a10ee4752b3e9bacd08084ec50a802aa4d852c5d599295fd62d99155f537 +size 1252149 diff --git a/protocol/smiles_neg.json b/protocol/smiles_neg.json new file mode 100644 index 0000000000000000000000000000000000000000..7c58359579729b15a18cca2794bb4486b1caec95 --- /dev/null +++ b/protocol/smiles_neg.json @@ -0,0 +1,21295 @@ +[ + "O=C1CNC(=O)N1C1CN(c2ncc(Br)cn2)C1", + "Cn1nnnc1SCC(=O)Nc1cccc(Br)c1", + "O=C(NC1(C(=O)O)CCSC1)c1ccc(Cl)o1", + "CC(O)(CNC(=O)c1csc2cncn12)C(F)(F)F", + "CNC(C(=O)O)c1ccc(C(F)(F)F)cc1", + "CC(N)(C(=O)O)c1cccc(C(F)(F)F)c1", + "CC(C)Oc1nc(C(F)(F)F)ccc1C(=O)O", + "CN(CCC(=O)O)C(=O)c1ccsc1C(F)(F)F", + "CN(CC(=O)O)S(=O)(=O)c1cc(F)ccc1OC(F)F", + "O=C(Nc1ccc(I)cc1F)NC1CC1", + "O=C(O)C1CNc2ccc(F)cc2C1", + "CC(=O)N(C)c1c(F)cccc1C(=O)O", + "Cc1ccc2ncn(CC(=O)O)c2c1", + "CC(C(=O)O)n1cnc2ccccc21", + "O=C(O)CCn1cnc2ccccc21", + "Cc1ccc2c(c1)ncn2CC(=O)O", + "O=C(O)CCc1nc2ccccc2[nH]1", + "C[C@H](O)c1nc(=O)c2ccccc2[nH]1", + "Cc1nc(-c2cc(C(=O)O)n(C)c2)cs1", + "CCc1nc(-n2cccc2)sc1C(=O)O", + "CN(CC(=O)O)c1nc2ccccc2s1", + "CCn1c(=O)[nH]c2cc(C(=O)O)ccc21", + "Cn1c(=O)n(CC(=O)O)c2ccccc21", + "O=C(Nc1ccncc1)[C@H]1C[C@H]1C(=O)O", + "CC1(C(=O)O)CC(=O)N=C2C=CC=CN21", + "CCn1c(=O)[nH]c2ccc(C(=O)O)cc21", + "O=C(O)c1ccnc(NC(=O)C2CC2)c1", + "O=C(O)CCC1=NS(=O)(=O)c2ccccc2N1", + "O=C(O)C(=O)Nc1sc2c(c1C(=O)O)CCNC2", + "O=C1CCCc2c(O)cccc21", + "Cc1ccc2c(c1)SC(C(=O)O)C2", + "O=C(O)C1CCSc2ccccc21", + "O=C(O)C1CCc2cccc(O)c21", + "Cc1cccc2c1OC(C(=O)O)C2", + "O=C(O)C1(O)Cc2ccccc2C1", + "O=C(O)C1(c2ccccc2O)CC1", + "Cc1cccc2c1CC(C(=O)O)O2", + "C[C@H]1c2ccccc2O[C@H]1C(=O)O", + "O=C(O)C1CC1c1cccc(O)c1", + "O=C(O)[C@@H]1C[C@H]1c1cccc(O)c1", + "COC(=O)/C=C/c1ccc(O)cc1", + "CCC1OC(=O)c2cc(O)ccc21", + "CC(=O)/C=C/c1ccc(O)c(O)c1", + "O=C(O)CC1CSc2ccccc2O1", + "O=C(O)C1COc2cc(O)ccc2C1", + "O=C(O)CC1COc2ccccc2O1", + "O=C(O)[C@H]1C[C@@H](O)c2ccccc2O1", + "CC1(C(=O)O)COc2ccccc2O1", + "O=C(O)C1COc2c(O)cccc2C1", + "CC1Oc2ccccc2OC1C(=O)O", + "C[C@@H]1Cc2cc(O)cc(O)c2C(=O)O1", + "O=C(O)C[C@H]1COc2cc(O)ccc21", + "O=C(O)C[C@@H]1COc2cc(O)ccc21", + "COC(=O)/C=C/c1ccc(O)c(O)c1", + "COC(=O)/C=C/c1cc(O)ccc1O", + "O=C(O)c1ccc2c(c1)CCCS2(=O)=O", + "O=C(O)c1ccc(S(=O)(=O)C2CC2)cc1", + "O=C(O)CC1CS(=O)(=O)c2ccccc21", + "O=C(O)C1(S(=O)(=O)c2ccccc2)CC1", + "Cc1ccc2c(c1)CC(C(=O)O)S2(=O)=O", + "O=C(O)C1CCS(=O)(=O)c2ccccc21", + "C[C@H]1OC(=O)c2c(O)ccc(O)c2[C@H]1O", + "CC1OC(=O)c2c(O)cc(O)cc2C1O", + "CC(=O)c1c(O)cc(O)c(C(C)=O)c1O", + "O=C(O)C(Cc1ccc(O)cc1)C(=O)O", + "O=C(O)CCc1cccc2c1B(O)OC2", + "CC(c1nnnn1C)S(=O)(=O)c1ccc(Br)cc1", + "Nc1ncnc2c1nc(Br)n2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]2[C@H]1O", + "Nc1nc(=O)c2nc(Br)n([C@@H]3O[C@@H]4COP(=O)(O)O[C@H]4[C@H]3O)c2[nH]1", + "CN(CCC(=O)O)S(=O)(=O)c1ccc(Cl)cc1F", + "CN(C)C(=O)Nc1ccc(C(=O)O)c(Cl)c1", + "CN(C)C(=O)Nc1ccc(Cl)c(C(=O)O)c1", + "CCC(O)(C(=O)O)c1cccc(Cl)c1", + "CC(C)(Oc1ccc(Cl)cc1)C(=O)O", + "O=C(O)C1CN(S(=O)(=O)c2ccsc2)CCC1(F)F", + "CC(C(=O)O)n1nc(C(F)(F)F)c2c1CCC2", + "O=C(O)Cn1nc(C(F)(F)F)c2c1CCCC2", + "CC(C(=O)O)n1nc(C(F)(F)F)cc1C1CC1", + "O=C(O)c1cnn(C2CCCOC2)c1C(F)(F)F", + "NS(=O)(=O)c1ccc(CC(=O)NC2(C(F)(F)F)CC2)s1", + "O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1C(F)(F)F", + "Cc1cnn(C)c1S(=O)(=O)NCc1nc(C(F)(F)F)cs1", + "CCNC(=O)Nc1cccc(F)c1C(=O)O", + "CC(=O)Nc1ccc(S(=O)(=O)NCC(=O)O)c(F)c1", + "CC(C)(Oc1ccc(F)cc1)C(=O)O", + "Cc1cnc2nn(CCC(=O)O)cc2c1", + "CC(C)n1ncc2cc(C(=O)O)cnc21", + "CCn1ncc2c(C(=O)O)cc(C)nc21", + "Cc1cc(C(=O)O)c2c(C)nn(C)c2n1", + "CCn1ncc2cc(C(=O)O)c(C)nc21", + "Cc1[nH]nc2ccc(C(=O)NS(C)(=O)=O)cc12", + "Nc1cc(Nc2ccc(S(N)(=O)=O)cc2)ncn1", + "O=C(O)C1(Nc2ccccc2)CC1", + "O=C(O)c1ccnc2c1CCCC2", + "O=C(O)c1ccnc(C2CCCO2)c1", + "O=C(O)c1ccnc(OC2CCC2)c1", + "Cc1ccc(C(=O)NCC(=O)O)cc1", + "CCC(=O)Nc1cccc(C(=O)O)c1", + "CC(=O)NCc1ccc(C(=O)O)cc1", + "O=C(O)C1CC(O)(c2cccnc2)C1", + "Cc1ccccc1C(=O)NCC(=O)O", + "Cc1cccc(C(=O)NCC(=O)O)c1", + "CC(=O)Nc1c(C)cccc1C(=O)O", + "CC(=O)Nc1ccc(C)c(C(=O)O)c1", + "CC(=O)N(C)c1ccccc1C(=O)O", + "CC(=O)N(C)c1ccc(C(=O)O)cc1", + "CC(=O)Nc1cc(C(=O)O)ccc1C", + "CC(=O)Nc1cccc(C(=O)O)c1C", + "CC(=O)Nc1ccccc1CC(=O)O", + "O=C(O)CCNC(=O)c1ccccc1", + "O=C(O)CNC(=O)Cc1ccccc1", + "O=C(O)CN1C(=O)CCCc2sccc21", + "O=C(O)CNC(=O)c1cc2c(s1)CCC2", + "CC(=O)N1CCc2sc(C(=O)O)cc2C1", + "O=C(O)CN1C(=O)[C@H]2CC=CC[C@H]2C1=O", + "Cc1ccoc1C(=O)NC1(C(=O)O)CC1", + "O=C(O)C1CC(=O)N(Cc2ccco2)C1", + "O=C(O)CNC(=O)Cc1ccc(O)cc1", + "O=C(O)C1CCN1S(=O)(=O)c1ccccc1", + "O=C(N[C@H](CO)C(=O)O)c1ccccc1O", + "O=C(O)CONS(=O)(=O)c1ccc2c(c1)OCCO2", + "COc1cc(CNc2nn[nH]n2)cc(Br)c1OC", + "CC(C)c1nnc(NC(=O)Cn2cc(Br)cn2)s1", + "CN(C)S(=O)(=O)c1cc(NC(=O)CCl)ccc1Cl", + "CC(C)c1ncc(Cl)c(C(=O)NCC(=O)O)n1", + "COCCS(=O)(=O)Nc1ccc2[nH]ncc2c1Cl", + "Nc1nc(Cl)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1", + "Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O", + "CC(C)(Nc1ccc(Cl)cc1)C(=O)O", + "CCC(N)(C(=O)O)c1cccc(Cl)c1", + "NC[C@H](CC(=O)O)c1ccc(Cl)cc1", + "O=C(O)C1(NS(=O)(=O)c2ccc(Cl)s2)CCCC1", + "O=C(O)c1cc(S(=O)(=O)N2CCCCC2)sc1Cl", + "COc1cc(Cl)ccc1S(=O)(=O)NC[C@H](O)C(=O)O", + "Cn1c(NCC(C)(F)F)c(C#N)c(=O)n(C)c1=O", + "Nc1nc(F)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O", + "Cc1cc(F)cc(C)c1S(=O)(=O)NCC(=O)O", + "O=C(O)C1CCN(c2ccncc2)C1", + "O=C(O)c1ccnc(NC2CCC2)c1", + "CC(C)c1nn(C)c2sc(C(=O)O)cc12", + "Cc1nc(C(=O)NC2(C(=O)O)CCSC2)cs1", + "Cc1cn([C@H]2C=C[C@@H](CO)O2)c(=O)[nH]c1=O", + "CN(C)c1ncnc2c1cc(C(=O)O)n2C", + "Cc1nn(C)cc1-c1ccn(CC(=O)O)n1", + "O=c1[nH]c(=S)n(C[C@H]2CCCO2)c2nc[nH]c12", + "O=c1nc[nH]c2c1ncn2[C@H]1CC[C@@H](CO)O1", + "Cc1csc(C(=O)O)c1S(=O)(=O)NCc1nncn1C", + "Cc1cc(S(=O)(=O)NCCc2ncn[nH]2)sc1C(=O)O", + "O=c1nc[nH]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O", + "OC[C@H]1O[C@@H](n2ncc3c(O)ncnc32)[C@H](O)[C@@H]1O", + "O=c1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1", + "Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]2[C@H]1O", + "NC1=NC(=O)C2N=CN(C3OC4COP(=O)(O)OC4C3O)C2=N1", + "COc1ccc(N=Nc2c(N)n[nH]c2N)cc1", + "CC(=O)OCCc1ccc(O)c(O)c1", + "CC(O)CC(=O)c1cc(O)ccc1O", + "Cc1c(C)c(C(=O)O)c(O)c(C)c1O", + "Cc1oc(=O)ccc1CCCC(=O)O", + "O=C(O)C(O)CCc1ccc(O)cc1", + "CCCOC(=O)c1cc(O)c(O)c(O)c1", + "COc1cc(C(C)CC(=O)O)oc(=O)c1", + "O=S(=O)(Nc1ccc(Br)cc1)N1CCCC1", + "CCCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1", + "CCCCCn1c(=O)[nH]c(=O)c2[nH]c(Cl)nc21", + "O=C(NCC1CCCC(F)(F)C1)c1cnns1", + "O=C(NCc1nc(C(F)(F)F)n[nH]1)C1CCCC1", + "O=C(Nc1nnc(C(F)(F)F)s1)N1CCC(CO)CC1", + "Cc1cn([C@H]2C[C@H](F)[C@@H](CO)O2)c(=O)[nH]c1=O", + "Nc1nc(F)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O", + "O=C(O)C1CCN(c2cnccn2)CC1", + "CC(CS(C)(=O)=O)Nc1ncnc2ccsc12", + "Cn1cc(N2CC(C(=O)O)CCC2=O)cn1", + "Cn1nccc1C(=O)N1CCC[C@H]1C(=O)O", + "CN1C(=O)CC(C(=O)O)C1c1cnn(C)c1", + "CN1C(=O)CC(C(=O)O)C1c1ccnn1C", + "CC(O)CNS(=O)(=O)c1c[nH]c2ncccc12", + "O=c1nc[nH]c2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O", + "CC(C)=CCNc1ncnc2nc[nH]c12", + "COc1nccc(NC(=O)N2CCNC(=O)C2)n1", + "Nc1nc(S)c2ncn([C@H]3C[C@H](O)[C@@H](CO)O3)c2n1", + "Nc1nc(=O)c2ncn([C@H]3C[C@H](O)[C@@H](CO)O3)c2[nH]1", + "Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O", + "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O", + "Nc1[nH]c(=O)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O", + "Nc1nc(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1", + "N#CC1(C(=O)O)CC2CCC1CC2", + "Cc1cccc(C)c1NCC(=O)O", + "Cc1cc(O)c(C(C)C)cc1N=O", + "CC(C)Cc1cc(C(=O)O)cc(=O)[nH]1", + "CC(=O)NCCc1ccc(O)c(O)c1", + "C[C@](N)(Cc1ccc(O)cc1)C(=O)O", + "Cc1nc(C2CCCOC2)sc1C(=O)O", + "Cc1ccn(CC(C)(O)C(=O)O)c(=O)c1", + "Cc1cccc(=O)n1CC(C)(O)C(=O)O", + "C[C@](N)(Cc1ccc(O)c(O)c1)C(=O)O", + "COc1cc(C(=O)NCCO)ccc1O", + "Cc1ccc(S(=O)(=O)N(C)C)cc1C(=O)O", + "O=C(O)C1CCN(S(=O)(=O)c2ccsc2)CC1", + "CC1(C(=O)NS(=O)(=O)c2cccs2)CCOC1", + "Cc1cc(S(=O)(=O)N2CCCC2)sc1C(=O)O", + "O=C(O)C1CCN(S(=O)(=O)c2cccs2)CC1", + "O=C(O)C1CCCCN1S(=O)(=O)c1cccs1", + "Cc1ccc(S(=O)(=O)N2CCCC2C(=O)O)s1", + "O=C(O)c1cc(S(=O)(=O)N2CCCCC2)cs1", + "O=C(O)C1CCCN(S(=O)(=O)c2cccs2)C1", + "Cc1cc2c(cc1S(N)(=O)=O)S(=O)(=O)CCC2", + "Cc1cccc(S(=O)(=O)NC(CO)C(=O)O)c1", + "COCCNS(=O)(=O)c1ccccc1C(=O)O", + "Cc1oc(C(=O)O)cc1S(=O)(=O)N1CCCC1", + "COc1ccccc1S(=O)(=O)N[C@H](CO)C(=O)O", + "Cc1ccc(S(C)(=O)=O)cc1S(=O)(=O)NCC(=O)O", + "CC(C)[C@H](NC(=O)Nc1cscc1Br)C(N)=O", + "CC(C)CNC(=S)NNC(=O)c1ccc(Br)o1", + "CC1(NS(=O)(=O)c2cc(Cl)cnc2N)CCOC1", + "O=S(=O)(NCC(F)(F)F)c1cnn(C2CCOCC2)c1", + "C[C@@]1(F)[C@H](O)[C@@H](CO)O[C@H]1n1ccc(N)nc1=O", + "CC(C)(C)OC(=O)N1Cc2[nH]nc(I)c2C1", + "Cn1cc(S(=O)(=O)N2CCCC2)cc1C(=O)O", + "CC1(NC(=O)c2csc(S(N)(=O)=O)c2)CCOC1", + "CS(=O)(=O)N1CCC(c2ncc(C(=O)O)s2)CC1", + "NS(=O)(=O)c1ccc(N2CCCCS2(=O)=O)cc1", + "Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O", + "Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]c1=O", + "CO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O", + "Cc1nn(C)cc1S(=O)(=O)NCc1ocnc1C", + "Nc1ncc2ncn(CC3(OCP(=O)(O)O)CC3)c2n1", + "Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1", + "Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O", + "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]1O", + "Nc1nc(=O)c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1", + "Cc1nsc(Br)c1C(=O)NC(C)CC(C)O", + "CC(C)(C)OC(=O)N1CC(C(=O)O)(C(F)F)C1", + "CC(C)(C)OC(=O)NC[C@@H]1[C@H](C(=O)O)C1(F)F", + "O=C(NCC1(C(F)(F)F)CC1)N1CCS(=O)(=O)CC1", + "Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O", + "COC(=O)c1cnc(C2CCNCC2)[nH]1", + "Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)nc1N", + "NC(CO)C(=O)NNCc1ccc(O)c(O)c1O", + "Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O", + "Nc1nc(=O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1", + "Nc1nc(=O)c2ncn(CCC(CO)CO)c2[nH]1", + "Nc1nc(=O)c2ncn(C[C@H](CO)CCO)c2[nH]1", + "CC(C)(C)OC(=O)N[C@H](CCC(F)(F)F)C(=O)O", + "CC(C)(C)OC(=O)N[C@@H](CCC(F)(F)F)C(=O)O", + "C[C@H](NC(=O)N1CC2CCC1C2)C(=O)O", + "CCNC(=O)N1C2CCC(C2)C1C(=O)O", + "CCC(C)NC(=O)c1cc(S(N)(=O)=O)c(C)s1", + "CC(=O)N1CCN(C(=O)CCC(=O)O)CC1", + "CCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21", + "O=C(O)CCCC[C@H]1[C@H]2NC(=O)N[C@H]2CS1(=O)=O", + "O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O", + "O=C(O)CC1(Cn2cnnn2)CCCCC1", + "Cn1cncc1C[C@H](NC(=O)CCN)C(=O)O", + "Cn1nncc1S(=O)(=O)N1CCC(C)(C)C1C(=O)O", + "Cn1nccc1C(NS(=O)(=O)N1CCOCC1)C(=O)O", + "CC(C)C1C(=O)NCCN1C(=O)Cn1cnnn1", + "CN=C(NC#N)NCCSCc1nc[nH]c1C", + "O=C(O)C1CCOC2(CCOCC2)C1", + "CC(C/C=C/CC(C)C(=O)O)C(=O)O", + "CC1(C)[C@H](C(=O)O)CC[C@]1(C)C(=O)O", + "COCC(NS(=O)(=O)c1cnc(C(C)C)[nH]1)C(=O)O", + "C[C@H](NC(=O)C1CCCCC1)C(=O)O", + "CC(C)CC1CC(C(=O)O)CC(=O)N1", + "CC(=O)NC1(C(=O)O)CCC(C)CC1", + "CC(C)C(=O)N1CCC(C(=O)O)CC1", + "CC(=O)NC1(C(=O)O)CCCCCC1", + "CC(C)C(=O)N1CCCCC1C(=O)O", + "CC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)O", + "C=CC/C(=N\\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O", + "C[C@@H]1NC(=O)N[C@@H]1CCCCCC(=O)O", + "C=CC[C@@H](NS(=O)(=O)N1CCOC(C)C1)C(=O)O", + "Cc1n[nH]c(C)c1S(=O)(=O)N1CCCNCC1", + "Cc1nsc(N2CCCCC2CNS(C)(=O)=O)n1", + "CNS(=O)(=O)N1CCN(C(=O)Cn2ncn(C)c2=O)CC1", + "O=C(O)CCCCCCCCC(=O)O", + "O=C(O)CCCCCCCCCO", + "CCCCCC(O)CCCC(=O)O", + "CCCCCCCC(O)CC(=O)O", + "CCCCCCCCC(O)C(=O)O", + "O=C(O)c1cnn(-c2ncccc2Cl)c1C(F)(F)F", + "O=C(O)c1cnoc1-c1ccc(F)cc1Cl", + "O=C(O)c1cnc(-c2ccc(F)c(F)c2)s1", + "O=C(O)c1c[nH]c2cc(F)c(F)cc2c1=O", + "O=C(O)c1cc(-c2cc(F)ccc2F)no1", + "O=C(O)c1cc(-c2c(F)cccc2F)no1", + "N#CC(C#N)=NNc1ccc(OC(F)(F)F)cc1", + "O=C(O)c1nnn(-c2cccc(F)c2)c1C(F)(F)F", + "O=C(O)c1nnn(-c2ccccc2F)c1C(F)(F)F", + "O=C(O)c1nnn(-c2ccc(F)cc2)c1C(F)(F)F", + "O=C(O)c1cc(=O)c2ccc(F)cc2o1", + "FC(F)(F)c1nnc2n1NC(c1ccc(Br)cc1)S2", + "O=C(O)c1cn[nH]c1-c1ccc(F)c(Cl)c1", + "O=C(O)c1ccc2ncccc2c1Cl", + "O=C(O)c1ccc(Cl)c2ncccc12", + "O=C(O)c1conc1-c1ccc(Cl)cc1", + "O=C(O)c1c[nH]c2ccc(Cl)cc2c1=O", + "O=C(O)c1cnoc1-c1ccc(Cl)cc1", + "O=C(O)c1cc(=O)c2ccc(Cl)cc2[nH]1", + "O=C(O)c1cn[nH]c1-c1c(F)cccc1F", + "O=C(O)c1nn(-c2ccc(F)cc2F)cc1O", + "Cc1c(C(=O)O)oc2c(F)cc(F)cc12", + "O=C(O)c1cc2ccc(OC(F)F)cc2o1", + "O=C(O)c1ccn(-c2ccc(C(F)(F)F)cn2)n1", + "O=C(O)c1cnn(-c2ccccn2)c1C(F)(F)F", + "O=C(O)c1nnn(-c2ccccc2)c1C(F)(F)F", + "O=C(O)c1cn(-c2cccc(C(F)(F)F)c2)nn1", + "Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1", + "Cc1cc(C(F)(F)F)c2cc(C(=O)O)oc2n1", + "O=C(O)c1cnoc1-c1ccccc1F", + "O=C(O)c1cc(-c2ccc(F)cc2)no1", + "O=C(O)c1cc(-c2cccc(F)c2)no1", + "O=C(O)c1cc(-c2ccccc2F)no1", + "O=C(O)c1cc2c(nc3ccccn32)s1", + "O=C(O)c1c[nH]c2c([N+](=O)[O-])cccc2c1=O", + "O=C1C=C(O)c2ccccc2C1=O", + "O=C(O)c1ccc2c(=O)ccoc2c1", + "O=C(O)c1cc(=O)c2ccccc2o1", + "O=C(O)c1ccc(-c2ccc(C(=O)O)s2)s1", + "COC(=O)c1c[nH]c2cc(Br)c(Br)cc12", + "CC(=O)Oc1c[nH]c2ccc(Br)c(Cl)c12", + "O=C(NNC(=O)c1cccs1)c1ccc(Br)o1", + "O=C1CN2Cc3c(ccc(Cl)c3Cl)NC2=N1", + "O=C(Cn1cnnn1)Nc1cc(C(F)(F)F)ccc1Cl", + "O=C(O)c1cn[nH]c1-c1ccc(Cl)cc1", + "O=C(O)c1cnn(-c2cccc(Cl)c2)c1", + "O=C(O)c1cn[nH]c1-c1cccc(Cl)c1", + "O=c1cc(Cl)[nH]n(-c2ccccc2)c1=O", + "O=C(O)c1cnn(-c2ccc(Cl)cc2)c1", + "O=C(O)CSc1nnc(-c2ccc(Cl)cc2)o1", + "O=C(O)c1cnn(-c2ccncc2)c1C(F)F", + "O=C(O)c1nnn(-c2ccccc2)c1C(F)F", + "O=C(O)Cn1c(C(F)(F)F)nc2ccccc21", + "O=S(=O)(Nc1nccs1)c1cccc(C(F)(F)F)c1", + "O=C(CSc1ccccn1)Nc1nnc(C(F)(F)F)s1", + "O=C(O)c1cc(F)ccc1-n1cccn1", + "O=C(O)c1cc(-c2ccc(F)cc2)n[nH]1", + "O=C(O)c1ccc(-n2cccn2)c(F)c1", + "O=C(O)c1cnn(-c2ccc(F)cc2)c1", + "O=C(O)c1cc(-c2ccccc2F)n[nH]1", + "O=C(O)c1cc(F)ccc1-n1ccnc1", + "O=C(O)c1cncn1-c1ccc(F)cc1", + "O=C(O)c1cn[nH]c1-c1ccc(F)cc1", + "O=C(O)c1c(F)cccc1-n1cccn1", + "O=C(O)c1ccc(Nc2nccs2)cc1F", + "O=C(O)c1nn(-c2ccccc2F)cc1O", + "O=C(O)c1nn(-c2cccc(F)c2)cc1O", + "O=C(O)c1nn(-c2ccc(F)cc2)cc1O", + "O=C(O)Cn1cnc2ccc(F)cc2c1=O", + "O=C(Nc1ncc([N+](=O)[O-])s1)c1ccccc1O", + "O=C(O)c1ccc2ccncc2c1", + "O=C(O)c1cccc2cnccc12", + "N#CC1Cc2cccc(C(=O)O)c21", + "O=C(O)c1cnc2ccccc2c1", + "O=C(O)c1cccc2ccncc12", + "O=C(O)c1ccnc2ccccc12", + "O=C(O)c1cc(-c2ccccc2)ns1", + "O=C(O)c1cnc(-c2ccccc2)s1", + "O=C(O)c1cnc(-c2ccccc2)o1", + "O=C(O)c1cc(=O)c2ccccc2[nH]1", + "O=C(O)c1ncc2ccccc2c1O", + "O=C(O)c1cnoc1-c1ccccc1", + "O=C(O)c1c[nH]c(=O)c2ccccc12", + "O=C(O)c1cc2ccccc2c(=O)[nH]1", + "O=C(O)c1cc(-c2ccccc2)no1", + "O=C(O)c1ocnc1-c1ccccc1", + "O=C(O)c1cccc(-c2cnco2)c1", + "O=C(O)c1ccc2cccnc2c1O", + "N#C/C(=C\\c1ccc(O)cc1)C(=O)O", + "O=C(O)c1csc(-c2ccc(O)cc2)n1", + "O=C(O)c1cccc(Oc2nccs2)c1", + "O=C(O)c1ccc(-c2ccco2)[nH]c1=O", + "N#C/C(=C\\c1ccc(O)c(O)c1)C(=O)O", + "Cc1cc(=O)oc2c([N+](=O)[O-])c(O)ccc12", + "Nc1nc(=O)c(Br)c(-c2ccccc2)[nH]1", + "O=S(=O)(NCc1ccco1)c1cnc(Cl)c(Cl)c1", + "O=S(=O)(NNc1ccc(Cl)nn1)c1ccc(Cl)cc1", + "N#CCC(=O)NNC(=S)Nc1ccc(Cl)c(Cl)c1", + "Cc1nnc(NC(=O)Nc2ccc(Cl)c(Cl)c2)s1", + "Cn1nnc(NC(=S)NC(=O)c2cc(Cl)ccc2Cl)n1", + "COc1cc(C(=O)O)n(-c2ncccc2Cl)n1", + "O=C(CCl)c1c[nH]c2ccccc12", + "O=C(O)Cc1cc2cc(Cl)ccc2[nH]1", + "O=C(O)Cn1ccc2ccc(Cl)cc21", + "Cn1c(C(=O)O)c(Cl)c2ccccc21", + "O=C(O)Cc1c[nH]c2cccc(Cl)c12", + "O=C(O)Cc1c[nH]c2ccc(Cl)cc12", + "Cc1ccc2[nH]c(C(=O)O)c(Cl)c2c1", + "O=C(O)Cc1c[nH]c2cc(Cl)ccc12", + "COc1cc2c(C(=O)O)c[nH]c2cc1Cl", + "O=C(O)CC1C(=O)Nc2ccc(Cl)cc21", + "O=C(O)CCn1c(=O)oc2cc(Cl)ccc21", + "Cc1nc2cc(F)c(F)cc2n1CC(=O)O", + "O=C(O)CCn1cnc2cc(F)c(F)cc21", + "Cn1c(C(F)(F)C(=O)O)nc2ccccc21", + "O=C(O)c1cc(N2CCNC2=O)c(F)cc1F", + "O=C(O)[C@@H]1C[C@H]1c1cccc(F)c1F", + "O=C(O)C1COc2c(F)cc(F)cc2C1", + "FC(F)(F)Cn1ccc(Cc2nc(-c3ncn[nH]3)no2)n1", + "Cc1cc(F)cc(-n2cc(C(=O)O)nn2)c1", + "Cc1nn(-c2ccc(F)cc2)nc1C(=O)O", + "O=C(O)c1cn(Cc2cccc(F)c2)nn1", + "O=C(O)Cn1ccc2ccc(F)cc21", + "O=C(O)Cc1c[nH]c2ccc(F)cc12", + "O=C(O)Cc1c[nH]c2cc(F)ccc12", + "Cc1cc(F)cc2[nH]c(C(=O)O)cc12", + "O=C(O)C1CC(c2cccc(F)c2)=NO1", + "O=C1CCc2cc(C(=O)O)c(F)cc2N1", + "O=C(O)CN1C(=O)Cc2cc(F)ccc21", + "COc1ccc(F)c2[nH]c(C(=O)O)cc12", + "O=C(O)C1CC(c2ccc(F)cc2)=NO1", + "O=C1CC(C(=O)O)c2ccc(F)cc2N1", + "Nc1nc(Oc2ccc(I)cc2)cc(=O)[nH]1", + "O=C(O)c1cccc(-n2ccnc2)c1", + "O=C(O)c1ccccc1-c1ncc[nH]1", + "O=C(O)c1cccc(-n2cccn2)c1", + "Nc1c(C(=O)O)cnc2ccccc12", + "O=C(O)c1ccnn1-c1ccccc1", + "O=C(O)c1ccccc1-c1cn[nH]c1", + "Nc1nccc2cc(C(=O)O)ccc12", + "Cc1cc2nccnc2cc1C(=O)O", + "O=C(O)c1ccc(-c2cnc[nH]2)cc1", + "O=C(O)c1ccccc1-n1cccn1", + "O=C(O)c1cnc(-c2ccccc2)[nH]1", + "O=C(O)c1cc(-c2ccccc2)n[nH]1", + "Nc1c(-c2ccccc2)nsc1C(=O)O", + "Cc1nc(-c2cccnc2)sc1C(=O)O", + "Cc1nc(-c2ccccn2)sc1C(=O)O", + "NC1=NC(=O)/C(=C/c2ccc(O)cc2)S1", + "O=C(O)C1=NNC(=O)C1c1ccccc1", + "O=C(O)c1cc(-n2ccnc2)ccc1O", + "O=C(O)c1cccc(-n2cc[nH]c2=O)c1", + "O=C(O)Cn1c(=O)cnc2ccccc21", + "Cn1nc(C(=O)O)c2ccccc2c1=O", + "Cc1cc(-c2nc(C(=O)O)co2)ccn1", + "O=C(O)Cn1cnc2ccccc2c1=O", + "O=C(O)Cc1n[nH]c(=O)c2ccccc12", + "O=C(O)c1cc(=O)n(-c2ccccc2)[nH]1", + "O=C(O)c1nn(-c2ccccc2)cc1O", + "O=C(Nc1cccnc1)c1cccs1", + "O=C1CN(/N=C/C=C/c2ccc([N+](=O)[O-])o2)C(=O)N1", + "Nc1nnc(SCC(=O)Nc2cccc3nsnc23)s1", + "Cc1cccc2cc(C(=O)O)oc12", + "Cc1c(C(=O)O)oc2ccccc12", + "Cc1cc(=O)oc2ccc(O)cc12", + "Cc1cc(=O)oc2cc(O)ccc12", + "COc1c(C(=O)O)oc2ccccc12", + "COc1cccc2cc(C(=O)O)oc12", + "O=C(O)C1=Cc2cccc(O)c2OC1", + "O=C(O)c1oc2ccccc2c1CO", + "Cc1cc(=O)oc2cc(O)c(O)cc12", + "Cc1cc(=O)c2c(O)cc(O)cc2o1", + "Cc1cc(=O)oc2cc(O)cc(O)c12", + "Cc1cc2cc(O)cc(O)c2c(=O)o1", + "Cc1cc(=O)oc2c(O)c(O)ccc12", + "O=C(O)C(O)c1ccc(O)c2ccsc12", + "CC(=O)C(=O)Oc1ccccc1C(=O)O", + "C=C(Oc1cccc(C(=O)O)c1)C(=O)O", + "O=S(=O)(O)c1cccc2c(S(=O)(=O)O)cccc12", + "Cc1cc(C(F)F)nn1CC(=O)Nc1ncc(Br)s1", + "O=S(=O)(NCc1cccnc1)c1ccc(Br)s1", + "CCSc1nnc(NC(=O)c2cncc(Br)c2)s1", + "Cn1nnnc1SCC(=O)Nc1ccc(Cl)cc1Cl", + "Cn1ccc(NS(=O)(=O)c2cccc(Cl)c2F)n1", + "Nc1nc(SCC(=O)Nc2ccc(F)c(Cl)c2)n[nH]1", + "O=C(O)CCc1nc2c(Cl)cccc2[nH]1", + "O=C(O)c1cc(N2CCNC2=O)ccc1Cl", + "O=C(O)c1ccc(Cl)c(N2CCNC2=O)c1", + "Nc1ccc(S(=O)(=O)Nc2ccc(Cl)nn2)cc1", + "Nc1ccc(S(=O)(=O)Nc2cncc(Cl)n2)cc1", + "O=C(CS(=O)(=O)c1ccc(Cl)cc1)Nc1ncn[nH]1", + "O=C(O)[C@@H]1C[C@H]1c1ccc(Cl)cc1", + "O=C(O)CC1OCc2cc(Cl)ccc21", + "O=C(O)C1(Oc2ccc(Cl)cc2)CC1", + "O=C(O)C1CCOc2ccc(Cl)cc21", + "O=C(O)C1CCOc2c(Cl)cccc21", + "O=C(O)C1COc2ccc(Cl)cc2C1", + "CC(=O)Nc1ccccc1C(F)(F)C(=O)O", + "O=C(Nc1cc(C(F)(F)F)no1)C1[C@H]2COC[C@@H]12", + "O=C(O)c1cccc(C(=O)NCCC(F)(F)F)n1", + "Cn1c(=O)[nH]c(=O)c2cc(S(=O)(=O)NCC(F)(F)F)cnc21", + "CC(SC(F)(F)F)C(=O)Nc1ncnn1-c1ncccn1", + "CC(C(=O)O)c1ccc(C(F)(F)F)cc1", + "O=C(O)CCc1ccc(C(F)(F)F)cc1", + "O=C(O)CCc1cccc(C(F)(F)F)c1", + "O=C(O)C(O)Cc1cccc(C(F)(F)F)c1", + "CC(O)(C(=O)O)c1cccc(C(F)(F)F)c1", + "CC(Oc1ccccc1C(F)(F)F)C(=O)O", + "CC(Oc1ccc(C(F)(F)F)cc1)C(=O)O", + "O=C(O)c1cc(N2CCNC2=O)ccc1F", + "CCc1nnc(NC(=O)c2ccc(F)nc2)s1", + "O=C(O)C1COc2ccc(F)cc2C1", + "O=C(O)C1CCc2ccc(F)cc2O1", + "O=C(O)C1(Oc2ccccc2F)CC1", + "O=C(O)C1CCc2cc(F)ccc2O1", + "O=C(O)C1CC(O)c2cc(F)ccc2O1", + "O=C(NCc1ccccn1)c1[nH]ncc1I", + "O=C(O)Cn1cnc(-c2ccccc2)n1", + "CNc1ncnc2cc(C(=O)O)ccc12", + "O=C(O)c1cccc(Cn2ccnn2)c1", + "O=C(O)c1cccc(Cn2cncn2)c1", + "O=C(O)Cn1cc(-c2ccccc2)nn1", + "Cn1cc(-c2ncccc2C(=O)O)cn1", + "Cc1cc(C(=O)O)ccc1-n1cncn1", + "O=C(O)CNc1ncnc2ccccc12", + "Cc1cc(-n2cncn2)ccc1C(=O)O", + "O=C(O)c1ccccc1Cn1cncn1", + "Cn1nc(-c2ccncc2)cc1C(=O)O", + "Cn1cc(-c2cncc(C(=O)O)c2)cn1", + "Cn1ncnc1-c1ccc(C(=O)O)cc1", + "Cn1cc(-n2cc(C(=O)O)ccc2=O)cn1", + "CSc1nc(=O)c(-c2ccccc2)n[nH]1", + "CC(=O)c1c[nH]c2ccccc12", + "CCc1ccc(C(=O)O)cc1C#N", + "Cc1cccc2[nH]c(C(=O)O)cc12", + "O=C(O)Cn1ccc2ccccc21", + "Cc1ccc2c(C(=O)O)c[nH]c2c1", + "Cc1ccc2[nH]c(C(=O)O)cc2c1", + "Cc1ccc2[nH]cc(C(=O)O)c2c1", + "Cn1c(C(=O)O)cc2ccccc21", + "Cc1ccc2cc(C(=O)O)[nH]c2c1", + "Cc1[nH]c2ccccc2c1C(=O)O", + "Cc1cccc2cc(C(=O)O)[nH]c12", + "Cc1cccc2[nH]cc(C(=O)O)c12", + "COC(=O)c1c[nH]c2ccccc12", + "COc1c[nH]c(=O)c2ccccc12", + "Cc1cc(C)c2cc(C(=O)O)sc2n1", + "Cc1ccnc2sc(C(=O)O)c(C)c12", + "Cc1ccc2c(C)c(C(=O)O)sc2n1", + "O=C(O)CC1NC(=O)c2ccccc21", + "O=C(O)CCc1nc2ccccc2o1", + "COc1ccc2[nH]c(C(=O)O)cc2c1", + "COc1ccc2cc(C(=O)O)[nH]c2c1", + "O=C(O)CN1C(=O)Cc2ccccc21", + "COc1ccc2[nH]cc(C(=O)O)c2c1", + "O=C(O)CC1C(=O)Nc2ccccc21", + "O=C(O)CN1Cc2ccccc2C1=O", + "COc1c(C(=O)O)[nH]c2ccccc12", + "O=C(O)C1CC(c2ccccc2)=NO1", + "COC(=O)c1c[nH]c2ccc(O)cc12", + "O=C(O)CN1C(=O)CSc2ccccc21", + "O=C(O)CC1Sc2ccccc2NC1=O", + "C[C@@H](C(=O)O)n1sc2ccccc2c1=O", + "CCOc1ccnc2sc(C(=O)O)cc12", + "CC1Sc2ccc(C(=O)O)cc2NC1=O", + "O=C1CCSc2ccc(C(=O)O)cc2N1", + "CC(C(=O)O)n1c(=O)oc2ccccc21", + "O=C(O)CCn1c(=O)oc2ccccc21", + "O=C(O)CC1(O)C(=O)Nc2ccccc21", + "Cc1cc(=O)oc2cc(OP(=O)(O)O)ccc12", + "O=C(NC(=S)Nc1ccc(Br)c(Cl)c1)C1CC1", + "C=CCNc1ncnc2ccc(Br)cc12", + "NS(=O)(=O)c1cnccc1Nc1cccc(Br)c1", + "Cn1c(NC(=O)c2ccc(Br)o2)cc(=O)n(C)c1=O", + "O=C(Cn1cncn1)N/N=C/c1cccc(Br)c1", + "CCOC(=O)c1c[nH]c2cc(Br)ccc12", + "Cc1cc2n(n1)SC(Nc1cc(Cl)ccc1Cl)N2", + "O=C(O)C1CCCN1c1ncc(C(F)(F)F)cc1Cl", + "O=C(O)c1cn(CCNS(=O)(=O)c2ccc(F)c(Cl)c2)nn1", + "O=C(O)[C@@H]1CCO[C@H]1c1ccc(Cl)c(F)c1", + "Cn1nccc1S(=O)(=O)Nc1ccc(Cl)cc1C(=O)O", + "Cc1ccc(NC(=O)Nc2cncc(Cl)n2)cn1", + "O=C(O)CCn1ccc2cc(Cl)ccc21", + "O=C(O)CCn1ccc2ccc(Cl)cc21", + "O=C(O)C1CC(=O)N(c2cccc(Cl)c2)C1", + "O=C(O)c1ccc(Cl)c(N2CCCC2=O)c1", + "O=C(O)c1ccc(NC(=O)C2CC2)cc1Cl", + "O=C(O)C1CC(=O)N(c2ccc(Cl)cc2)C1", + "O=C(O)c1cc(N2CCCC2=O)ccc1Cl", + "O=C(NC1(C(=O)O)CC1)c1ccccc1Cl", + "O=C(O)C1CC(=O)N(c2ccccc2Cl)C1", + "CC1(c2ccc(F)c(F)c2)CC1C(=O)O", + "O=C(O)[C@@H]1Cc2ccccc2O[C@H]1C(F)F", + "COC(C(=O)Nc1nn[nH]n1)c1ccccc1C(F)(F)F", + "O=C(NCC1(C(=O)O)CC1)c1cscc1C(F)(F)F", + "O=C(c1cccs1)N1CCC(C(=O)O)(C(F)(F)F)C1", + "Cn1cc(S(=O)(=O)Nc2ccc(C(=O)O)cc2F)cn1", + "Cc1[nH]c2ccc(F)cc2c1CC(=O)O", + "O=C(O)CCn1ccc2ccc(F)cc21", + "O=C(O)C1(C(=O)Nc2cccc(F)c2)CC1", + "O=C(O)c1cc(N2CCCC2=O)ccc1F", + "O=C(O)C1(C(=O)Nc2ccc(F)cc2)CC1", + "O=C(O)C1CC(=O)N(c2ccc(F)cc2)C1", + "O=C(O)C1CC(=O)N(c2cccc(F)c2)C1", + "O=C(O)C1CC(=O)N(c2ccc(I)cc2)C1", + "Cn1nc(CC(=O)O)c2ccccc2c1=O", + "Cc1ccc(-n2[nH]c(C(=O)O)cc2=O)cc1", + "O=C(O)CCc1nc2ccccc2[nH]c1=O", + "CC1=NN(c2ccc(C(=O)O)cc2)C(=O)C1", + "Cc1c[nH]c(=O)n1-c1cccc(C(=O)O)c1", + "Cc1ccc(-n2cc(O)c(C(=O)O)n2)cc1", + "O=C(O)CC1=NN(c2ccccc2)C(=O)C1", + "O=C(O)CCn1ncc(=O)c2ccccc21", + "Cc1cccc2c(=O)n(CC(=O)O)cnc12", + "O=C(O)CCn1cnc2ccccc2c1=O", + "Cc1nc2ccccc2c(=O)n1CC(=O)O", + "O=C(O)CC1SC(Nc2ccccc2)=NC1=O", + "O=C(O)c1csc(CCNC(=O)c2ccco2)n1", + "Cn1c(SCC(=O)Nc2ncn[nH]2)nc2ccsc2c1=O", + "O=C(CCn1cnnn1)Nc1nc(-c2cccs2)cs1", + "Cn1nnnc1SCC(=O)Nc1nc(-c2cccs2)cs1", + "O=C(CSc1nnnn1-c1ccccc1)Nc1ncn[nH]1", + "Cc1ccc2scc(CC(=O)O)c2c1", + "CCc1c(C(=O)O)oc2ccccc12", + "Cc1cc2c(C)cc(O)cc2c(=O)o1", + "COCc1c(C(=O)O)sc2ccccc12", + "CS(=O)(=O)Cc1c(C(=O)O)sc2ccccc12", + "COc1cc2ccc(=O)oc2c(OC)c1O", + "COc1c(O)cc2cc(C)oc(=O)c2c1O", + "CC1(S(=O)(=O)O)CC(=O)c2ccccc2C1=O", + "COc1c(C)c(O)c(C(=O)O)c2c1C(=O)OC2O", + "Cc1c(Br)cc(F)cc1C(=O)NCCn1ncnn1", + "Cc1noc(C)c1S(=O)(=O)Nc1ccc(Br)cc1", + "CC(=O)Nc1n[nH]c(S(=O)(=O)Cc2ccc(Br)cc2)n1", + "O=C(O)CC1(c2cccc(Br)c2)COC1", + "Cc1nn(C)cc1S(=O)(=O)Nc1ccc(Cl)c(Cl)c1", + "CC(Oc1ccc(Cl)cc1Cl)C(=O)Nc1nnn(C)n1", + "CCn1nnc(NC(=O)COc2ccc(Cl)cc2Cl)n1", + "Cc1c(Cl)c(C(=O)N2N=C(C(F)F)CC2(O)C(F)F)nn1C", + "Cc1cc(C(=O)N[C@@H](C)C(=O)O)c(Cl)cc1F", + "CCCn1nnc(NC(=O)c2cc(I)ccc2Cl)n1", + "O=C(Nc1ccc(Cl)cc1)NC1(C(=O)O)CC1", + "CN(CCC(=O)O)S(=O)(=O)c1cc2oc(=O)[nH]c2cc1Cl", + "COc1cc2c(c(O)c1Cl)C(=O)OC(C)C2O", + "COc1c(O)c(Cl)c2c(c1O)C(=O)OC(C)C2O", + "Cc1cc(C(F)F)c2c(C)nn(CC(=O)O)c2n1", + "O=C(O)[C@@H]1CNC[C@H]1c1ccc(F)cc1F", + "CC(C)C(=O)Nc1cc(C(=O)O)c(F)cc1F", + "O=C(O)CCNC(=O)c1cccc(OC(F)F)c1", + "O=C(Cc1ccc(F)c(F)c1)N[C@@H](CO)C(=O)O", + "O=C(O)[C@H]1CCCN1S(=O)(=O)c1c(F)cccc1F", + "O=C(NC(CO)C(=O)O)c1ccccc1OC(F)F", + "O=C(O)c1ccc(OC(F)(F)F)c(NS(=O)(=O)N2CCC2)c1", + "NS(=O)(=O)CCc1cn(-c2ccccc2C(F)(F)F)nn1", + "CS(=O)(=O)NCc1cn(-c2cccc(C(F)(F)F)c2)nn1", + "O=C1CN(C(=O)Nc2cc(C(F)(F)F)c[nH]c2=O)CCN1", + "Cc1cc(C(F)(F)F)nn1CCC(=O)Nc1nccs1", + "O=C(CCCn1cccc1)Nc1nnc(C(F)(F)F)s1", + "NC(Cc1c[nH]c2cc(F)ccc12)C(=O)O", + "O=C(O)CNC(=O)CNC(=O)c1ccc(F)cc1", + "COc1cc([C@@H]2C[C@H]2C(=O)O)ccc1F", + "Cc1cc(C)n(-c2ccc(C(=O)O)cn2)n1", + "Cn1ncc2c(C(=O)O)cc(C3CC3)nc21", + "Cc1nnc(-c2ccc(C(=O)O)cc2)n1C", + "CCNc1ncnc2cc(C(=O)O)ccc12", + "CCn1cnnc1-c1ccc(C(=O)O)cc1", + "Cc1nc(C)n(-c2ccc(C(=O)O)cc2)n1", + "O=S(=O)(Nc1cnc(C2CC2)nc1)c1ccsc1", + "CNC(=O)CNC(=O)c1cnc(-c2ccco2)s1", + "O=S(=O)(Nc1cnc(C2CC2)nc1)c1ccoc1", + "Cn1ccc(S(=O)(=O)Nc2cccc(C(=O)O)c2)n1", + "CN(c1ccccc1C(=O)O)S(=O)(=O)c1cn[nH]c1", + "NC(=O)C(O)CNC(=O)c1cc(-c2ccco2)on1", + "Cc1oc2nc[nH]c(=O)c2c1C(=O)NC(C)C(=O)O", + "CSc1nc(=O)c(Cc2ccccc2)n[nH]1", + "O=C(O)C1(NS(=O)(=O)c2ccc(-n3cnnn3)cc2)CC1", + "CC1(C)C(=O)Nc2cc(C(=O)O)ccc21", + "CN1C(=O)CCc2ccc(C(=O)O)cc21", + "C[C@@H](C(=O)O)N1Cc2ccccc2C1=O", + "COc1ccc2[nH]c(C)c(C(=O)O)c2c1", + "CC(=O)N1c2ccccc2CC1C(=O)O", + "O=C1CC(C(=O)O)(c2ccccc2)CN1", + "O=C(O)c1ccc(C(=O)NC2CC2)cc1", + "O=C(O)c1cccc(C(=O)NC2CC2)c1", + "CN1CC(C(=O)O)c2ccccc2C1=O", + "CCOc1cccc2[nH]c(C(=O)O)cc12", + "O=C(O)C1CCN1C(=O)c1ccccc1", + "O=C(O)CCN1Cc2ccccc2C1=O", + "O=C(O)C1(C(=O)Nc2ccccc2)CC1", + "COc1ccc2c(ccn2CC(=O)O)c1", + "O=C(O)CCC1C(=O)Nc2ccccc21", + "O=C(O)c1ccc(NC(=O)C2CC2)cc1", + "O=C(O)C1CC(=O)N(c2ccccc2)C1", + "O=C(O)c1cccc(NC(=O)C2CC2)c1", + "O=C(O)CNC(=O)/C=C/c1ccccc1", + "O=C(O)CC1CC(c2ccccc2)=NO1", + "O=C(O)C(O)Cc1c[nH]c2ccccc12", + "O=C(O)CCN1C(=O)CSc2ccccc21", + "CN(c1ccc(O)cc1)S(=O)(=O)c1cccs1", + "Cc1ccc2oc(=O)n(CCC(=O)O)c2c1", + "COc1cc(OC)c2[nH]c(C(=O)O)cc2c1", + "COc1ccc2[nH]c(C(=O)O)cc2c1OC", + "O=C(O)CCN1C(=O)COc2ccccc21", + "COc1cc2cc(C(=O)O)[nH]c2cc1OC", + "CC(O)(Cn1ccc2sccc2c1=O)C(=O)O", + "NCCNc1nonc1C(=Nc1ccc(F)c(Br)c1)NO", + "C[S+]([O-])CCNC(=O)c1ccc2c(Br)cnn2c1", + "CC(C)(C)c1nnc(NC(=O)c2sccc2Br)s1", + "CC(C)c1nnc(NC(=O)c2nc(S(C)(=O)=O)ncc2Br)s1", + "O=C(NS(=O)(=O)C1CCOC1)c1ccc(Br)cc1", + "O=C(c1s[nH]c(=O)c1Cl)N(CCC(F)(F)F)CC1CC1", + "CC1=NN(C(=O)c2c(Cl)c(C)nn2C)C(O)(C(F)(F)F)C1", + "NS(=O)(=O)CCc1cn(Cc2ccc(F)c(Cl)c2)nn1", + "CC(C)(C)C(=O)Nc1nc(Cl)c2c(I)c[nH]c2n1", + "CC(=O)NC1=NN(C(C)=O)C(C)(c2ccc(Cl)s2)S1", + "CCOCc1nnc(NS(=O)(=O)c2ccc(Cl)cc2)s1", + "Cc1c(C(NS(=O)(=O)c2ccc(Cl)s2)C(=O)O)cnn1C", + "C[S+]([O-])CCNc1ccc2cc(Cl)cnc2n1", + "CC1(C)[C@H](C(=O)O)[C@H]1c1ccncc1Cl", + "O=C(O)C1CCN(c2ccccc2Cl)C1", + "CC(C)C(=O)Nc1ccc(Cl)c(C(=O)O)c1", + "CS(=O)(=O)c1cc(C(=O)NC2CC2)ccc1Cl", + "COC(CNS(=O)(=O)c1ccc(Cl)s1)c1ccco1", + "O=C(CSc1nc(=O)cc(C(F)(F)F)[nH]1)N1CCCC1", + "FC(F)(F)c1nc(N2CCCCC2)c2[nH]cnc2n1", + "C[C@](N)(Cc1ccc(OC(F)(F)F)cc1)C(=O)O", + "Cc1csc(C(=O)O)c1S(=O)(=O)N1CCC(O)(C(F)(F)F)C1", + "Cc1cc(C(=O)N2N=C(C(F)F)CC2(O)C(F)F)nn1C", + "CC(C)(NC(=O)c1ccc(F)cc1)C(=O)O", + "CC(=O)NC(C(=O)O)c1ccc(F)c(C)c1", + "CC(C)C(=O)Nc1cccc(F)c1C(=O)O", + "O=C(O)C1CCCN1S(=O)(=O)c1ccc(F)cc1", + "O=C(O)C1CCCN1S(=O)(=O)c1ccccc1F", + "CCC(Cc1c(I)cc(I)c(N)c1I)C(=O)O", + "CC(C)Nc1ncnc2ccc(I)cc12", + "CCc1nc2ccccc2n1CC(=O)O", + "CC(Cn1cnc2ccccc21)C(=O)O", + "NC(Cc1c[nH]c2ccccc12)C(=O)O", + "N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O", + "OCCCc1nc(O)c2ccccc2n1", + "CCc1nc(C)c2c(C)c(C(=O)O)sc2n1", + "Cc1cc(C)n(Cc2csc(C(=O)O)c2)n1", + "O=C(O)CCCNc1nc2ccccc2o1", + "O=C(O)C1CC(=O)N(Cc2cccnc2)C1", + "CC(C)n1c(=O)[nH]c2ccc(C(=O)O)cc21", + "O=C(Nc1ccc(C(=O)O)cc1)NC1CC1", + "O=C(O)C1CCCN1C(=O)c1ccncc1", + "Cc1cc(C(=O)O)c2c(C(C)C)noc2n1", + "Cc1nc2cc(C(=O)O)ccc2n1CCO", + "Cc1cc(C)n(Cc2ccc(C(=O)O)o2)n1", + "CCn1c(=O)n(CC(=O)O)c2ccccc21", + "O=C(O)C1CC(=O)N(Cc2ccccn2)C1", + "O=C(O)c1cccc(C(=O)N2CCCC2)n1", + "O=C(Nc1cccc(C(=O)O)c1)NC1CC1", + "NC(Cc1c[nH]c2ccc(O)cc12)C(=O)O", + "N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O", + "COc1cc(-c2n[nH]c(=S)o2)cc(OC)c1OC", + "CS(=O)(=O)c1ncc(C#CCCCC(=O)O)cn1", + "N#Cc1ccc(S(=O)(=O)NCC[C@H](O)C(=O)O)cc1", + "C[C@H](O)[C@H](NS(=O)(=O)c1ccc2ncsc2c1)C(=O)O", + "CSc1nc2sc3c(c2c(=O)[nH]1)CCCC3", + "CSc1nc2sc3c(c2c(=S)[nH]1)CCCC3", + "CC(C)(C(=O)O)n1cc(-c2ccccn2)nn1", + "NC(=O)CCNC(=O)c1ccc2nc(N)sc2c1", + "Cc1nn2c(S(=O)(=O)NCc3cccs3)c(C)nc2s1", + "COc1ccc(NS(=O)(=O)c2ccc(N)cc2)nn1", + "COc1cc(NS(=O)(=O)c2ccc(N)cc2)ncn1", + "COC(=O)[C@H](C)NC(=O)c1ccc2[nH]c(=O)[nH]c2n1", + "Cc1cc(S(=O)(=O)Nc2cnn(CC(N)=O)c2)sc1C(=O)O", + "COc1cccc2c1OCC(C(=O)O)C2", + "O=C(O)c1ccc2c(c1O)CCCC2O", + "COc1ccc2c(c1)CC(C(=O)O)CO2", + "CCOC(=O)/C=C/c1ccc(O)c(O)c1", + "O=C(O)CC(Cc1ccccc1)C(=O)O", + "COc1c(O)cc2c(c1O)C(=O)O[C@H](C)[C@H]2O", + "COc1c(O)cc2c(c1O)C(=O)OC(C)C2O", + "COc1c(O)cc2c(c1O)C(C(C)O)OC2=O", + "O=C(O)C[C@](O)(Cc1ccc(O)cc1)C(=O)O", + "NS(=O)(=O)NCCNc1nonc1C(=Nc1ccc(F)c(Br)c1)NO", + "O=C(NC1(CCO)CC1)c1ccncc1Br", + "O=C(O)C1CCN(c2cccc(Br)n2)CC1", + "O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1/C=C/Br", + "Cn1cc(Br)cc(NC(=O)NC2(C(N)=O)CC2)c1=O", + "CC(C)c1nn2cnn(CCC(=O)O)c(=O)c2c1Br", + "CCCOc1c(Br)cc(C(=O)O)cc1OC", + "CC(C)(O)[C@H](F)CNC(=O)c1cnc(Cl)cc1Cl", + "CCOc1c(Cl)cc(Cl)cc1CNc1nnnn1C", + "Cc1ccc(Cl)c(S(=O)(=O)NC(=O)C(C)C)c1Cl", + "CC(C)CNS(=O)(=O)c1cc(C(=O)O)c(Cl)cc1Cl", + "COc1c(C(=O)O)cc(Cl)cc1S(=O)(=O)NCCCF", + "O=C(O)C1CCN(c2ccc(Cl)cn2)CC1", + "Cn1cc(Cl)cc1C(=O)NC1(C(=O)O)CCSC1", + "COc1ncc(C(=O)NC2CCS(=O)(=O)C2)cc1Cl", + "Cc1ccc(Cl)cc1S(=O)(=O)NCCc1ncn[nH]1", + "CC(CNS(=O)(=O)c1ccc(Cl)cc1)n1cncn1", + "Cn1nnnc1SCCNC(=O)Nc1ccc(Cl)cc1", + "O=C(O)C1CCCN(C(=O)c2cnn(C(F)F)c2)C1", + "COCCS(=O)(=O)NCc1nc2c(F)c(F)ccc2[nH]1", + "O=C(NS(=O)(=O)c1cnccn1)C1CCC(F)(F)CC1", + "O=C(NS(=O)(=O)c1ccsc1)C1CCCC(F)(F)C1", + "Cc1ccsc1S(=O)(=O)N1CCC(C(=O)O)C(F)(F)C1", + "O=C(O)C1CCCCN1S(=O)(=O)c1cscc1C(F)F", + "COc1ccc(S(=O)(=O)NCC(F)F)c(CC(=O)O)c1", + "CC1CCCN(c2nc(C(F)(F)F)c(C(=O)O)o2)C1", + "O=C(NS(=O)(=O)c1ccc(F)cn1)C1CCCC1", + "CCC(C)n1ncc2cc(C(=O)O)cnc21", + "Cc1cc(C(=O)O)c2cnn(C(C)C)c2n1", + "CC(C)(C)c1nnc2ccc(C(=O)O)cn12", + "CC(C)Cn1ncc2cc(C(=O)O)cnc21", + "Cc1nc2ccnn2c(C)c1CCC(=O)O", + "Cc1sc2ncnc(NC(C)C(=O)O)c2c1C", + "Cc1cc(C)c2c(OCC(=O)O)nn(C)c2n1", + "Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C", + "Cc1cc(S(=O)(=O)Nc2cnn(CC(=O)O)c2)c(C)s1", + "Cc1cc(C)n2nc(C(=O)N(C)CC(=O)O)nc2n1", + "C=C1O[C@@](CO)(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O", + "Cc1ncc(S(=O)(=O)NCc2nncn2C)cc1C(=O)O", + "O=C(O)C1CCN(c2ccccc2)C1", + "COc1ccc2c(c1)NC(C(=O)O)CC2", + "Cc1ccc(C(=O)NCC(=O)O)cc1C", + "CCC(=O)Nc1c(C)cccc1C(=O)O", + "CCC(=O)Nc1ccc(C)cc1C(=O)O", + "O=C(O)c1cc2c([nH]c1=O)CCCCC2", + "CC(C)(NC(=O)c1ccccc1)C(=O)O", + "CC(C)NC(=O)c1ccc(C(=O)O)cc1", + "Cn1cc(C(=O)O)c2c(c1=O)CCCC2", + "Cc1cc(C)cc(C(=O)NCC(=O)O)c1", + "CC(C)C(=O)Nc1ccc(C(=O)O)cc1", + "CC(=O)Nc1c(C)cc(C)cc1C(=O)O", + "CC(=O)N[C@@H](Cc1ccccc1)C(=O)O", + "CC(=O)NC(Cc1ccccc1)C(=O)O", + "O=C(O)CNC(=O)CCc1ccccc1", + "O=C(O)CNC(=O)c1cc2c(s1)CCCC2", + "O=C(O)C1CCN(C(=O)c2ccco2)CC1", + "Cc1occc1C(=O)NC1(C(=O)O)CCC1", + "O=C(O)C1CCCN(C(=O)c2ccco2)C1", + "O=C(O)C1CCCCN1C(=O)c1ccco1", + "CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O", + "O=C(O)CC1COCCN1C(=O)c1ccsc1", + "O=C(O)CC1COCCN1C(=O)c1cccs1", + "C=CCN(C)S(=O)(=O)c1cccc(C(=O)O)c1", + "CS(=O)(=O)N1CC(CC(=O)O)c2ccccc21", + "O=C(O)c1ccc(S(=O)(=O)N2CCCC2)cc1", + "O=C(O)c1cccc(S(=O)(=O)N2CCCC2)c1", + "CC1Cc2cc(C(=O)O)ccc2N1S(C)(=O)=O", + "O=C(O)[C@H]1CCCN1S(=O)(=O)c1ccccc1", + "O=C(O)c1ccccc1S(=O)(=O)N1CCCC1", + "CN1c2ccc(C(=O)O)cc2C(C)(C)S1(=O)=O", + "Cc1ccoc1C(=O)NC1(C(=O)O)CCSC1", + "N[C@H](C(=O)O)[C@H](OCc1ccccc1)C(=O)O", + "CC(=O)c1[nH]cc(CCC(=O)O)c1CC(=O)O", + "O=C(O)[C@@H]1C[C@H](O)CN1S(=O)(=O)c1ccccc1", + "C=CCNS(=O)(=O)c1ccc(OCC(=O)O)cc1", + "CCCCC(=O)NS(=O)(=O)c1ccccc1Br", + "O=C(NCC1(O)CCOCC1)c1cc(Br)cs1", + "O=C(NCC1(O)CCOCC1)c1ccc(Br)o1", + "O=C(NS(=O)(=O)C1CCCCC1)c1coc(Br)c1", + "COC(=O)CC(NS(C)(=O)=O)c1ccc(Br)cc1", + "O=S(=O)(Nc1ccc(Cl)c(Cl)c1)N1CCCCC1", + "COC(C)CS(=O)(=O)Nc1cc(Cl)cc2cn[nH]c12", + "O=C(NCC1(O)CSCCSC1)c1ccc(Cl)s1", + "Cc1cc(Cl)ccc1OCCCC(=O)NO", + "CS(=O)(=O)NCC(Cc1ccc(Cl)cc1)C(=O)O", + "Cc1ccc(Cl)cc1S(=O)(=O)N(C)[C@@H](C)C(=O)O", + "CC1(NS(=O)(=O)c2ccc(Cl)cc2)CCS(=O)(=O)C1", + "O=C(NS(=O)(=O)CC1CCCCO1)c1ccc(Cl)o1", + "Cc1c(C(=O)O)cc(Cl)cc1S(=O)(=O)NCC[S+](C)[O-]", + "O=C1CCC(NC(=O)C2CCC(F)(F)C2)C(=O)N1", + "CC(C)(C)C(=O)NC1(C(F)(F)F)N=C2SCCN2C1=O", + "Cc1nc(NC(CO)CC(F)(F)F)c2cnn(C)c2n1", + "O=C(O)c1ccnc(N2CCCC2CO)c1", + "CC(C)NC(=O)Nc1cccc(C(=O)O)c1", + "CC(C)NC(=O)Nc1ccc(C(=O)O)cc1", + "Cc1ccc(NC(=O)N(C)C)c(C(=O)O)c1", + "CC(C)(NC(=O)Nc1ccccc1)C(=O)O", + "CC(C)(C)C(=O)Nc1ccncc1C(=O)O", + "O=C(O)CC1CCCCN1C(=O)c1cncs1", + "Cc1ccc(S(=O)(=O)NC2CC2)cc1C(N)=O", + "Cc1ncsc1C(=O)N1CCCCC1C(=O)O", + "O=C(NS(=O)(=O)C1CCC1)c1cnc(C2CC2)s1", + "COc1nscc1CN(C)C(=O)C1(C(=O)O)CC1", + "O=C(NCC1(C(=O)O)CCOCC1)c1cscn1", + "C=CCN(C)c1ccc(S(N)(=O)=O)cc1C(=O)O", + "O=C(O)CC1CN(S(=O)(=O)c2cccnc2)CCO1", + "C=CCN(CC(=O)O)S(=O)(=O)c1cncc(OC)c1", + "O=C1N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@@H]12", + "CC[C@@H]1C[C@H]1NS(=O)(=O)c1cnn2ncccc12", + "Cc1cc(C)c(S(=O)(=O)Nc2ncn[nH]2)c(C)c1", + "CN1CCC(CNC(=O)c2cc(=O)[nH]cn2)C1=O", + "Cc1c(C(=O)NCCS(N)(=O)=O)ccc2cncn12", + "Cc1n[nH]c(C)c1S(=O)(=O)NCCc1nc(C(=O)O)cs1", + "O=C(O)CC1CCCN(c2ccc3nnnn3n2)C1", + "CCOC(=O)c1sc(NC(=O)CSc2nnnn2C)nc1C", + "C/C=C/C1OC2=C(C(=O)OC2(C)O)C(O)C1O", + "O=C(NCc1[nH]ncc1Br)[C@]12CNC[C@H]1COC2", + "COc1ccc(Cl)cc1NS(=O)(=O)N1CCOCC1", + "CCN(Cc1ccc(Cl)nc1)/C(=C/[N+](=O)[O-])NC", + "CCN(C)CCNc1ccc2nnc(C(F)(F)F)n2n1", + "CN(CCNS(C)(=O)=O)C(=O)c1ccc(F)cc1", + "CS(=O)(=O)Nc1ccc(S(=O)(=O)N2CCCC2)c(F)c1", + "O=S(=O)(NCc1cccc(I)c1)N1CCOCC1", + "O=C(O)C1CCCN(c2nc(C3CC3)ns2)C1", + "CC(=O)Nc1nc(C(=O)N2CCCCC2)cs1", + "Cc1ncsc1CNC(=O)C1CCNC(=O)C1", + "CC(C)OCCn1c(=S)[nH]c(=O)c2[nH]ccc21", + "CN1C(=O)CC[C@H](C(=O)O)[C@H]1c1ccnn1C", + "CCN1C(=O)C[C@H](C(=O)O)[C@H]1c1nccn1C", + "Cc1c(C2C(C(=O)O)CC(=O)N2C)cnn1C", + "CN1C(=O)CCC(C(=O)O)C1c1cnn(C)c1", + "CCc1nnsc1C(=O)N1CCC[C@H](C(=O)O)C1", + "Cc1nnc(NC(=O)C2CCCCC2C(=O)O)s1", + "NS(=O)(=O)c1ccc(NC(=S)N2CCOCC2)cc1", + "Cc1sc(-c2nnc(C(C)C)o2)cc1NS(C)(=O)=O", + "CCc1nnc(-c2cc(NS(=O)(=O)CC)c(C)s2)o1", + "O=C(O)Cn1cc(NC(=O)C2CCCCO2)cn1", + "CC(C)C[C@H](NC(=O)c1ccc(=O)[nH]n1)C(=O)O", + "COC1(CC(=O)Nc2cc(C(=O)O)[nH]n2)CCC1", + "Cc1cn[nH]c1C(=O)N1CCOCC1CC(=O)O", + "CCN1C(=O)CO[C@H](C(=O)O)[C@H]1c1ccnn1C", + "Cc1nc(NC(=O)OC(C)(C)C)ncc1C(=O)O", + "CC(C)(C)OC(=O)N1Cc2[nH]ncc2[C@@H]1C(=O)O", + "Cc1cc(S(C)(=O)=O)c(S(C)(=O)=O)cc1C(=O)N=C(N)N", + "O=S1(=O)CCC(CNc2ncnc3[nH]ncc23)CC1", + "CS(=O)(=O)NC1CC(Nc2ncnc3[nH]ccc23)C1", + "COc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O", + "Cn1c(N)nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1=O", + "CNc1nc(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1", + "COc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1", + "CC(C)Cc1nnc(NC(=O)c2ccnn2C)s1", + "CC(C)(C)c1csc(NC(=O)CSc2nnc(N)s2)n1", + "Cc1onc(C2CCCCC2)c1C(=O)O", + "O=C(O)C1CC=CCC1C(=O)NC1CC1", + "O=C(O)C1C2CCC(C2)N1C(=O)C1CC1", + "CCC1(S(=O)(=O)NC(=O)c2ccc(C)s2)CC1", + "O=S(=O)(CC1CCCO1)Nc1ccccc1O", + "Cc1cc(C(=O)O)cc(S(=O)(=O)N(C)C)c1C", + "CCN(CC)S(=O)(=O)c1ccc(C(=O)O)cc1", + "Cc1ccc(S(=O)(=O)NCC(O)C(=O)O)c(C)c1", + "CCS(=O)(=O)NC(C(=O)O)c1cccc(OC)c1", + "Cc1ccc(S(=O)(=O)NC(C(=O)O)C(C)O)cc1", + "CCC1(O)CN(S(=O)(=O)c2cc(C(=O)O)oc2C)C1", + "O=C(O)COC1CCN(S(=O)(=O)c2ccoc2)CC1", + "CN1CCN(C(=S)NC(=O)c2nn(C)cc2Cl)CC1", + "Cc1ncsc1CCS(=O)(=O)NC(=O)C(C)C(C)(F)F", + "CN(Cc1ncn[nH]1)C(=O)C1CCC(F)(F)CC1", + "CCNS(=O)(=O)c1ccc(C(F)(F)F)nc1NCCOC", + "NCCC(NC(=O)c1n[nH]c2c1CNCC2)C(F)(F)F", + "CC(C)(CNS(=O)(=O)CCC(F)(F)F)c1ccsc1", + "CC1(C(=O)O)CCCN(C(=O)CCC(F)(F)F)C1", + "O=C(O)CCC1CCCN(C(=O)CC(F)(F)F)C1", + "CC(C)(C)OC(=O)N1CCc2nc(I)[nH]c2C1", + "CC(C)(C)CC(=O)Nc1nc(CC(=O)O)cs1", + "CCC(C(=O)O)N(C)C(=O)Cc1csc(C)n1", + "Cc1ncc(C(=O)N[C@@H](CC(C)C)C(=O)O)s1", + "Cc1ncsc1C(=O)N[C@H](C(=O)O)C(C)(C)C", + "CN1C(=O)N(CC(=O)O)C(=O)C12CCCCC2", + "Cn1cc(S(=O)(=O)N2CCCCC2)cc1C(=O)O", + "Cn1ccc(S(=O)(=O)N2CCC(C(=O)O)CC2)c1", + "CC(C)(C)OC(=O)NCCc1nc(C(=O)O)cs1", + "COCC(C)(CC(=O)O)NC(=O)c1cc(C)on1", + "O=C1CC(C(=O)NCCCN2CCCC2=O)=NN1", + "COCC(=O)N1CCN(C(=O)c2ccn[nH]2)CC1", + "Cc1nc(NC(=O)[C@@H]2CCC[C@H](C(=O)O)C2)n[nH]1", + "Cc1noc(CNC(=O)N2CCC[C@@H](C(=O)O)C2)n1", + "CC(=O)NCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O", + "OC[C@H]1O[C@@H](n2cnc3c2NC=NC[C@H]3O)C[C@@H]1O", + "COCc1cc(=O)n2[nH]c(N3CCNCC3)nc2n1", + "C[C@H]1CN(c2ncnc3nc[nH]c23)CCN1S(C)(=O)=O", + "COc1ccc(P(=S)(S)N2CCOCC2)cc1", + "CC(=C\\C(=O)O)/C=C(\\C)CC(C)C(=O)O", + "COC(=O)C1=CC(O)C(O)C(OC(C)C(=O)O)C1", + "Cn1nncc1CNC(=O)NC1CCC(F)(F)CC1", + "CNS(=O)(=O)C1CCN(C(=O)Nc2cnn(C)c2C(F)F)C1", + "CC(C)(C)OC(=O)N1CCC(F)(F)C(C(=O)O)C1", + "CC(C)(C)OC(=O)N1CCC(F)(F)C[C@@H]1C(=O)O", + "CC(C)(C)OC(=O)N1CC(F)(F)C[C@@]1(C)C(=O)O", + "CC(C)(C)OC(=O)N1C[C@H](OC(F)F)C[C@@H]1C(=O)O", + "COC1(C(=O)O)CCN(C(=O)N(C)CC(F)(F)F)CC1", + "O=C(O)C1CCCN(S(=O)(=O)N2CCC(O)(C(F)(F)F)C2)C1", + "CC1(C)CN(CCNc2nc(C(F)(F)F)ns2)CCO1", + "CC(C)Cn1nnc2c1CC(C(=O)O)CC2", + "Cc1nnsc1C(=O)NCC1(O)CCCCC1", + "CCCCNC(=O)NS(=O)(=O)c1ccc(N)cc1", + "CS(=O)(=O)c1cnn(CC(=O)NCC2CCCO2)c1", + "CNC(=O)c1cc(S(=O)(=O)N2CC(CO)C2)cn1C", + "O=S(=O)(NC1CCOC2(CCOC2)C1)c1cn[nH]c1", + "Cn1cc(S(=O)(=O)NCC2(C(=O)O)CCCC2)cn1", + "CNC(=O)Cn1cnc(NC(=O)CCC2CC2)n1", + "CCc1nn(C)cc1NC(=O)N1CCNC(=O)C1", + "NC(=O)c1n[nH]nc1NC(=O)CCC1CCCC1", + "CC1(C)C[C@@H]1C(=O)N1CCOC(c2nn[nH]n2)C1", + "Cc1nc(CC(=O)N2CCCCC2C(N)=O)n[nH]1", + "CCc1nn(C)cc1NS(=O)(=O)c1c(C)cnn1C", + "Cc1nn(C)c(C)c1CNS(=O)(=O)c1ccnn1C", + "CC(=O)N1CCCN(C(=O)Nc2nnc(C)s2)CC1", + "CCn1cc(S(=O)(=O)Nc2c(C)c(C)nn2C)cn1", + "Cc1c(C(C)NS(=O)(=O)c2cnn(C)c2)cnn1C", + "Cn1nccc1S(=O)(=O)Nc1cnn(C(C)(C)C)c1", + "O=C(O)C1CCCN1C(=O)C1CCCC1", + "O=C(O)C1CN(C(=O)C2CCCCC2)C1", + "CC1CC1C(=O)N1CCCCC1C(=O)O", + "O=C(O)C1CCC(NC(=O)C2CC2)CC1", + "O=C(O)C1CC(=O)N(C2CCCCC2)C1", + "CC(C)NCC(O)c1cc(O)cc(O)c1", + "CC(C)NCC(O)c1ccc(O)c(O)c1", + "O=C(O)C1CCCCN1C(=O)C1CCCO1", + "COc1cc(NCC(O)CS(=O)(=O)O)cc(OC)c1", + "CCCCNC(=S)NNC(=O)c1c(Cl)c(C)nn1C", + "CC(O)CNC(C)c1cccc(S(N)(=O)=O)c1", + "NS(=O)(=O)CC1CCCN(c2nc(C3CC3)ns2)C1", + "O=C(O)C1CC(O)(C2CCCCC2)C1", + "O=C(O)/C=C/CCCCCCCC(=O)O", + "C=C(C(=O)O)C(CCCCCCO)C(=O)O", + "C=C(CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)O", + "Cc1n[nH]c(C)c1S(=O)(=O)NCC1CCCC1", + "Cc1onc(N)c1S(=O)(=O)NC1CCCC1(C)C", + "CCNS(=O)(=O)c1cc(OC)ncc1NCCOC", + "CC(C)C(C)(O)CNS(=O)(=O)c1cnn(CC(=O)O)c1", + "CSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O", + "Cc1ncc([N+](=O)[O-])n1C[C@@H](CN1CCOCC1)OP(=O)(O)O", + "O=C(CO)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(O)(C(=O)O)C[C@@H]1O", + "C=C[C@H](O)CC(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O", + "CC(C)(C)C(=O)N1CCCC(C(=O)O)C1", + "CC(C)(C)CC(=O)N1CCCC1C(=O)O", + "CC(C)(C)C(=O)N1CCC(C(=O)O)CC1", + "CC(C)C(C)C(=O)NC1(C(=O)O)CCC1", + "CC(C)(C)CC(=O)NC1(C(=O)O)CCC1", + "CS(=O)(=O)CC1(C(=O)NC2CCCC2)COC1", + "CSCC(C)C(=O)N1CCOCC1CC(=O)O", + "CC(C)(C)OC(=O)N1CSC(C)(C)[C@H]1C(=O)O", + "CCCCCC(=O)N1CCS(=O)(=O)CC1C(=O)O", + "CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(O)(C(=O)O)C[C@@H]1O", + "CC(C)NC(=O)NC1(C(=O)O)CCCCC1", + "CC(=O)N1CCCN(S(=O)(=O)CCCC(=O)O)CC1", + "CC(C)[C@@H](NC(=O)N(C)C1CCS(=O)(=O)C1)C(=O)O", + "O=C(O)CCC1CCN(S(=O)(=O)N2CCOCC2)C1", + "CC(C)c1nsc(CN2CCC(NS(C)(=O)=O)C2)n1", + "CCOC(=O)c1cn[nH]c1S(=O)(=O)NCCN(C)CC", + "CC(C)(C)CCC1(O)CC(C(=O)O)C1", + "O=C(O)CCCCCCCCCC(=O)O", + "CCCCCCC(C(=O)O)C(O)CC(=O)O", + "O=C(O)CCCCCCCC(O)C(O)C(=O)O", + "CCS(=O)(=O)NC(CC1CCCCC1)C(=O)O", + "COCC(C)S(=O)(=O)NC1CCC(C(=O)O)CC1", + "COC1(CNS(=O)(=O)C2CC2)CCN(S(C)(=O)=O)CC1", + "CCCCS(=O)(=O)N1CCCCC1CNS(C)(=O)=O", + "O=C(O)c1nnn(-c2ccc(C(F)(F)F)cc2)c1C(F)(F)F", + "O=C(NS(=O)(=O)c1ccc(Br)s1)c1ccc(Cl)cc1Cl", + "N#Cc1cc(NC(=O)C(=O)O)c(Cl)c(NC(=O)C(=O)O)c1", + "O=C1NC(=O)/C(=C\\c2cccc(C(F)(F)F)c2)S1", + "O=C(O)c1ncoc1-c1cccc(C(F)(F)F)c1", + "O=C(O)c1cnoc1-c1ccccc1C(F)(F)F", + "O=C(O)c1c[nH]c2c(C(F)(F)F)cccc2c1=O", + "O=C(O)c1cnn(-c2ccccc2F)c1C(F)(F)F", + "O=C(O)c1cnn(-c2ccc(F)cc2)c1C(F)(F)F", + "O=C(c1cc(Cl)c(Cl)[nH]1)c1c(O)cccc1O", + "O=S(=O)(Nc1ccc(F)c(F)c1)c1cccnc1Cl", + "Cc1onc(-c2c(F)cccc2Cl)c1C(=O)O", + "Clc1ncoc1-c1c[nH]c2ccccc12", + "O=C(O)c1ccc(-c2ccc(Cl)cc2)s1", + "O=C(O)Cc1csc(-c2ccc(F)c(F)c2)n1", + "O=C(O)c1sc(-c2ccccc2)nc1C(F)F", + "O=C(O)c1oc(-c2ccccc2)nc1C(F)F", + "O=C(O)Cc1coc(-c2ccc(F)c(F)c2)n1", + "O=C(Cc1ccc(F)cc1)Nc1nnc(C(F)(F)F)s1", + "O=C(O)c1ccc(-c2cncnc2)cc1F", + "O=C(O)c1cc(F)ccc1-c1ccoc1", + "O=C(O)c1occc1-c1ccc(F)cc1", + "Cc1c(C(=O)O)c(=O)oc2cc(F)ccc12", + "O=C(Nc1ccc(I)cc1)c1ccc([N+](=O)[O-])o1", + "Cc1nn2c([nH]c(=O)c3cccnc32)c1C#N", + "O=C(COc1ccc(Cl)cc1Br)Nc1nccs1", + "O=C(NNc1cccc(Cl)n1)c1cncc(Br)c1", + "O=C(O)CSc1nnc(COc2ccc(Cl)cc2Cl)o1", + "O=C(O)[C@H]1C[C@@H]1C(=O)c1ccc(Cl)c(Cl)c1", + "O=C(O)[C@@H]1C[C@H]1C(=O)c1ccc(Cl)c(Cl)c1", + "O=C(CCl)Nc1cc(C(F)(F)F)ccc1-n1cncn1", + "O=C(O)Cn1cc(C(=O)Nc2ccc(Cl)c(F)c2)nn1", + "O=C(O)CNC(=O)c1sc2ccccc2c1Cl", + "O=C(O)c1cnn(-c2ccccc2)c1C(F)F", + "O=C(O)CNc1nc(C(F)(F)F)nc2ccccc12", + "O=C(O)CCc1nc2cc(C(F)(F)F)ccc2s1", + "O=S(=O)(Nc1cccc(C(F)(F)F)c1)c1cccs1", + "O=C1NC(=S)SC1Cc1ccc(C(F)(F)F)cc1", + "Cc1cc(C(=O)O)c2ccc(F)cc2n1", + "Cc1nc2cc(F)ccc2cc1C(=O)O", + "O=C(O)c1c[nH]cc1-c1ccc(F)cc1", + "N#Cc1cc(F)cc(C2(C(=O)O)CC2)c1", + "Cc1cc(F)c2ncc(C(=O)O)cc2c1", + "O=C(O)c1cnc(Cc2ccc(F)cc2)s1", + "O=C(O)c1cnc(Cc2ccccc2F)s1", + "Cc1onc(-c2ccc(F)cc2)c1C(=O)O", + "O=C(NC(=S)Nc1ccc(I)cn1)c1cccs1", + "O=C(Nc1ccc(I)cc1)c1cccs1", + "O=C(O)c1ccc(-c2ccncc2)[nH]c1=O", + "O=C(O)c1ccc(-c2cccnc2)[nH]c1=O", + "O=C(O)c1ccc(=O)n(-c2ccccc2)n1", + "O=C(O)c1ccc(-c2ccccn2)[nH]c1=O", + "O=C(CSc1nc2ccccc2s1)Nc1nncs1", + "O=C(O)c1ccc2ccccc2c1O", + "Cc1c(C(=O)O)oc2ccccc2c1=O", + "Cc1ccc2oc(C(=O)O)cc(=O)c2c1", + "Cc1c(C(=O)O)oc(=O)c2ccccc12", + "O=C(O)COc1ccc2ccc(=O)oc2c1", + "O=c1cccc2cc(O)c(O)c(O)c2c1O", + "CCOC(=O)c1cc2c(Br)cc(Br)cc2[nH]1", + "CN(C)c1nc2c(Br)c(Br)c(Br)c(Br)c2n1CC(=O)O", + "O=S(=O)(NNc1cccc(Cl)n1)c1ccc(Br)cc1", + "CSc1nsc(SCC(=O)Nc2ccc(Br)cc2F)n1", + "O=S(=O)(Nc1ccc(Br)cn1)c1ccccc1", + "Cc1[nH]ncc1-c1nnnn1-c1ccc(Br)cc1", + "COCc1nnc(NC(=O)c2c(Cl)cccc2Cl)s1", + "NS(=O)(=O)c1cccnc1Nc1cccc(Cl)c1Cl", + "NS(=O)(=O)c1cnccc1Nc1ccc(Cl)c(Cl)c1", + "COc1nccnc1NS(=O)(=O)c1cccc(Cl)c1Cl", + "Cc1n[nH]c(SCc2ccc(Cl)cc2Cl)nc1=O", + "O=S(=O)(NCc1cccs1)c1cc(Cl)ccc1Cl", + "O=S(=O)(NCc1ccc(Cl)cc1Cl)c1cccs1", + "CC(=O)CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1", + "CSc1nsc(SCC(=O)Nc2ccc(F)c(Cl)c2)n1", + "O=C(O)C1CC(=O)N(c2ccc(Cl)c(F)c2)C1", + "Cc1nn(-c2ccc(Cl)cc2)cc1C(=O)O", + "O=C(O)c1cnn(Cc2cccc(Cl)c2)c1", + "O=C(O)c1cnn(Cc2ccc(Cl)cc2)c1", + "O=C(O)C1=NN(c2ccc(Cl)cc2)C(=O)CC1", + "O=C(O)CC1=NN(c2cccc(Cl)c2)C(=O)C1", + "O=C(O)C1CC(=O)N(c2cc(F)cc(F)c2)C1", + "O=C(O)C1CC(=O)N(c2ccc(F)c(F)c2)C1", + "O=C(O)C1(C(=O)Nc2c(F)cccc2F)CC1", + "O=C(O)C1CC(=O)N(c2c(F)cccc2F)C1", + "O=C(O)C1CC(=O)N(c2ccc(F)cc2F)C1", + "O=C(NC1(C(=O)O)CC1)c1ccc(C(F)(F)F)cn1", + "O=C(NCc1ccc(OC(F)(F)F)cc1)c1cn[nH]n1", + "O=C(O)C1(c2ccc(C(F)(F)F)cc2)CC1", + "O=C(O)C1(c2cccc(C(F)(F)F)c2)CC1", + "O=C(O)C1(c2cccc(OC(F)(F)F)c2)CC1", + "O=C(O)[C@@H]1C[C@H]1c1ccc(OC(F)(F)F)cc1", + "Nc1ncnc2n[nH]c(Nc3ccc(F)cc3)c12", + "COCc1c(C(=O)O)sc2cccc(F)c12", + "CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I", + "CNC(=O)c1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I", + "Cc1oncc1C(=O)Nc1ccc(I)cc1", + "[N-]=[N+]=NCc1cccc(/C(O)=C/C(=O)C(=O)O)c1", + "Cc1nnc(NC(=O)Cn2cnc3sccc3c2=O)s1", + "O=C(O)c1cnc(Cc2ccccc2)s1", + "Cc1nc(-c2ccccc2)sc1C(=O)O", + "Cc1nc(-c2ccccc2)c(C(=O)O)s1", + "COc1cnc2ccccc2c1C(=O)O", + "Cc1c(C(=O)O)[nH]c(=O)c2ccccc12", + "COc1c(C(=O)O)cnc2ccccc12", + "Cc1noc(-c2ccccc2)c1C(=O)O", + "Cc1nc(-c2ccccc2)oc1C(=O)O", + "Cn1c(C(=O)O)cc(=O)c2ccccc21", + "Cc1onc(-c2ccccc2)c1C(=O)O", + "O=C(O)Cn1ccc2ccccc2c1=O", + "Cc1cccc(-c2cc(C(=O)O)on2)c1", + "O=C(O)Cn1ccc(=O)c2ccccc21", + "Cc1cccc2c(=O)c(C(=O)O)c[nH]c12", + "Cn1cc(C(=O)O)c2ccccc2c1=O", + "Cc1ccc2[nH]cc(C(=O)O)c(=O)c2c1", + "Cc1ccc2c(=O)c(C(=O)O)c[nH]c2c1", + "Cn1c(C(=O)O)cc2ccccc2c1=O", + "COc1cc(C(=O)O)c2ccccc2n1", + "Cc1ccc(-c2cc(C(=O)O)on2)cc1", + "COc1ccc2nccc(C(=O)O)c2c1", + "COc1ccc(-c2ncc(C(=O)O)s2)cc1", + "O=C(O)Cc1csc(-c2ccc(O)cc2)n1", + "O=C(O)CNC(=O)c1ccc2sccc2c1", + "O=C(O)c1cc2cc3c(cc2[nH]1)OCCO3", + "O=C(O)c1cc(S(=O)(=O)Nc2ccccc2)cs1", + "CNc1oc(COc2ccc(Br)cc2)nc1C#N", + "O=C1CCC(N2Cc3cc(Br)cnc3C2=O)C(=O)N1", + "O=C(N/N=C/c1ccc(Br)s1)Nc1ccccc1", + "CNc1ncnc2c1cnn2-c1cccc(Br)c1", + "O=C(Cc1ccc(Br)cc1)NS(=O)(=O)c1cccs1", + "Cc1n[nH]c(SCC(=O)Nc2c(Cl)cccc2Cl)nc1=O", + "Cn1nccc1C(=O)NC(=S)Nc1cc(Cl)cc(Cl)c1", + "O=C(O)C1=NN(Cc2ccc(F)cc2Cl)C(=O)CC1", + "O=C(Nc1ccccc1)Nc1ccnc(Cl)c1", + "Cc1csc(NC(=O)C2=C(O)c3sc(Cl)cc3S(=O)(=O)N2C)n1", + "Cc1cc(Cl)ccc1OCc1nc(-c2nonc2N)no1", + "CCc1onc(-c2ccccc2Cl)c1C(=O)O", + "CCOC(=O)c1[nH]c2ccc(Cl)cc2c1C=O", + "COc1ccc(C(=O)O)cc1NS(=O)(=O)c1ccc(Cl)s1", + "Cc1nn(-c2ccccc2)c(C(F)F)c1C(=O)O", + "Cc1ccccc1-n1ncc(C(=O)O)c1C(F)F", + "CC(=O)NS(=O)(=O)c1cnn(-c2cccc(C(F)(F)F)c2)c1", + "CC1(C)NC(=O)N(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C1=O", + "Cc1n[nH]c(SCc2cccc(C(F)(F)F)c2)nc1=O", + "O=C(O)c1cc(N2CCCC2=O)cc(C(F)(F)F)c1", + "COc1cc2[nH]c(=O)cc(C(F)(F)F)c2cc1OC", + "COC(=O)CC1Sc2ccc(C(F)(F)F)cc2NC1=O", + "NC(=O)Nc1sc(-c2ccc(F)cc2)cc1C(N)=O", + "NC(=O)[C@@H]1C[C@]2(NC(=O)NC2=O)c2cc(F)ccc2O1", + "O=S(=O)(Nc1ccc(F)cc1)c1ccccc1", + "C[C@@H](NC(=O)c1cc2cc(F)ccc2o1)C(=O)O", + "Cc1ccc(F)c(NS(=O)(=O)c2ccsc2)c1C(=O)O", + "Cc1[nH]ccc2c1[nH]c1cc(=O)ccc12", + "COc1ccccc1-c1ncc(C(=O)O)cn1", + "Cn1cc(-c2cn3ccc(C(=O)O)cc3n2)cn1", + "O=C(CC1Sc2ccccc2NC1=O)Nc1nncs1", + "Cc1nnc(SCC(=O)Nc2nc3ccccc3s2)o1", + "O=C(O)COc1ccc2ccccc2c1", + "CCOC(=O)c1cc2ccc(C(=O)O)cc2s1", + "CC(=O)c1cc2c(CO)cc(O)cc2oc1=O", + "O=C(NC1CC1)c1cc2cc(Br)ccc2[nH]1", + "O=C(NCCc1cccs1)c1cncc(Br)c1", + "O=C(NC1CN(c2cnccn2)C1)c1cc(Br)cs1", + "O=C1CCC[C@H](C(=O)Nc2cc(Cl)c(F)c(Cl)c2)N1", + "Cn1cc(Cl)c(C(=O)NNC(=S)Nc2cccc(Cl)c2)n1", + "Cc1cc(Cl)c(Cl)cc1S(=O)(=O)NCc1ccco1", + "O=C(O)C1CCCN1C(=O)c1cccc(F)c1Cl", + "CN1C(=O)CC(C(=O)O)C1c1ccc(Cl)c(F)c1", + "CCOC(=O)c1csc(Nc2ccc(Cl)cc2)n1", + "Cc1ccc(N2N=C(C(=O)O)CCC2=O)cc1Cl", + "Cc1csc(NC(=O)CS(=O)(=O)c2ccc(Cl)cc2)n1", + "CCc1oncc1NS(=O)(=O)c1ccc(C(=O)O)c(Cl)c1", + "NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl", + "COC(=O)c1ccccc1S(=O)(=O)NNc1ccc(Cl)nn1", + "NS(=O)(=O)c1cc(-c2nn[nH]n2)c(NCc2cccs2)cc1Cl", + "Cn1cnnc1CNC(=O)c1ccc(-n2cnnn2)cc1Cl", + "O=C(CCn1cnnn1)Nc1cc(Cl)ccc1-n1cncn1", + "Cc1cc(F)c(S(=O)(=O)Nc2nnc(C3CC3)o2)cc1F", + "Cn1cc(-c2nsc(NC(=O)c3ccn(CC(F)F)n3)n2)cn1", + "O=C(O)c1cc(NC(=O)C2CC(F)(F)C2)ccc1O", + "CC1CC1C(=O)Nc1n[nH]c2nc(C(F)(F)F)ccc12", + "CC(NC(=O)c1ccccc1O)c1nc(C(F)(F)F)n[nH]1", + "CN(CCC#N)C(=O)C(=O)Nc1cc(C(F)(F)F)ccn1", + "O=C(O)C1=NN(Cc2ccc(F)cc2)C(=O)CC1", + "CC1(c2ccc(F)cc2)NC(=O)N(CC(=O)O)C1=O", + "NC(=O)C[C@H](NS(=O)(=O)c1cc2cc(F)ccc2s1)C(=O)O", + "Cc1nc(C(=O)NCC(=O)O)nn1-c1ccc(F)cc1", + "O=C(O)C1C2CC1(c1cccc(F)c1)CO2", + "O=C(O)[C@@H]1C[C@]12CCOc1ccc(F)cc12", + "CC(=O)Nc1c(I)c(C(=O)O)c(I)c(N(C)C(C)=O)c1I", + "Cn1nccc1/C=N/NC(=O)c1ccccc1I", + "O=C(NNc1ccccc1)c1ccncc1", + "O=C1NCCc2[nH]c(-c3ccncc3)cc21", + "NC1=NC(=O)[C@@H](Cc2c[nH]c3ccccc23)O1", + "O=C(O)c1csc(CCNC(=O)c2ccccn2)n1", + "O=C(O)c1ccc2c(c1)CCN2S(=O)(=O)c1cnc[nH]1", + "CCOc1ccc(C(=O)Nc2ncc([N+](=O)[O-])s2)cc1", + "CC(=O)Nc1ncc(S(=O)(=O)NC(=O)c2ccccc2)s1", + "Cc1nnc(-c2ccc(S(=O)(=O)NCc3ccco3)o2)o1", + "c1ccc(CNc2ncnc3nc[nH]c23)cc1", + "Oc1cccc(CNc2ncnc3nc[nH]c23)c1", + "Nc1nc(=O)c2[nH]cc(Cc3cccnc3)c2[nH]1", + "Cc1cnn2cc(NS(=O)(=O)c3cccnc3)cnc12", + "Cn1c(SCc2n[nH]c(=S)o2)nnc1-c1ccccc1", + "O=C(NCc1nn[nH]n1)c1ccn(-c2ccccc2)n1", + "O=C(Nc1nncs1)C(Cc1ccccc1)n1cnnn1", + "CC(=O)/C=C/c1c[nH]c2ccccc12", + "Cc1ccc2cc(C(=O)O)c(C)nc2c1", + "Cc1nc2ccccc2c(C)c1C(=O)O", + "N#CC1(C(=O)O)CCc2ccccc2C1", + "Cc1nc(Cc2ccccc2)sc1C(=O)O", + "COc1ccc2nc(C)cc(C(=O)O)c2c1", + "COc1cccc(-c2c[nH]cc2C(=O)O)c1", + "CC(C(=O)O)n1ccc2ccccc2c1=O", + "Cc1cc(C)c2[nH]cc(C(=O)O)c(=O)c2c1", + "Cc1ccccc1-c1noc(C)c1C(=O)O", + "CCc1onc(-c2ccccc2)c1C(=O)O", + "COc1ccc(-c2nc(C)c(C(=O)O)s2)cc1", + "C[C@@H](NC(=O)c1ccc2sccc2c1)C(=O)O", + "COc1cccc(-c2nc(C)c(C(=O)O)s2)c1", + "Cc1ccc2c(c1)C(=O)N(C(C)C(=O)O)C2=O", + "CCOC(=O)C1C(=O)C(=O)Nc2ccccc21", + "Cc1ccc(S(=O)(=O)n2ccc(C(=O)O)c2)cc1", + "CN(c1ccccc1)S(=O)(=O)c1csc(C(=O)O)c1", + "O=C(O)C(NS(=O)(=O)c1cccs1)c1ccccc1", + "COc1ccc(C(=O)O)c(NS(=O)(=O)c2ccoc2)c1", + "CC(NS(=O)(=O)c1ccc(Br)s1)c1ccccc1", + "Cc1ccccc1CNS(=O)(=O)c1ccc(Br)s1", + "CC(=O)N1C(C(=O)O)CSC1c1cccc(Br)c1", + "CC(O)(CNC(=O)c1cc(Br)cs1)c1ccco1", + "O=C(NCCC(O)c1ccco1)c1ccc(Br)o1", + "COc1ccc(OC)c(NS(=O)(=O)c2ccc(Br)s2)c1", + "O=C(NC(=S)Nc1ccc(Cl)cc1Cl)C1CCC1", + "CCn1cnnc1NC(=O)Cc1ccc(Cl)c(Cl)c1", + "COc1cc(NS(=O)(=O)c2ccc(C(=O)O)c(Cl)c2)nn1C", + "O=C(Nc1ccccc1Cl)N1CCn2cnnc2C1", + "Cn1ncc(Cl)c1C(=O)NC(=S)NNS(=O)(=O)c1ccccc1", + "O=C(O)CCNC(=O)C1Cc2cc(Cl)ccc2O1", + "COc1ccc(Cl)cc1N1CC(C(=O)O)CC1=O", + "CC(C)C(C(=O)O)n1cnc2cc(F)c(F)cc21", + "O=C(O)C1(c2ccc(F)cc2F)CCOCC1", + "Cc1cc(C(F)(F)F)nc(C(=O)NCC2(C(=O)O)CC2)n1", + "Cc1cc(C(F)(F)F)nn1CC(=O)NCc1cccs1", + "Cc1nnc(N2CC(Nc3ccc(C(F)(F)F)cn3)C2)s1", + "Cc1occ(C(F)(F)F)c1C(=O)NCC1(C(=O)O)CC1", + "Cc1ccc(C(=O)N2CCC(C(=O)O)(C(F)(F)F)C2)o1", + "O=C(O)c1ccc2c(c1)CCN2S(=O)(=O)CCC(F)(F)F", + "O=C(O)C1CCCN1S(=O)(=O)c1cccc(C(F)(F)F)c1", + "Cn1ccc(NS(=O)(=O)c2ccc(OCC(=O)O)c(F)c2)n1", + "C#C[C@]1(CO)O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@@H]1O", + "Cc1ccc(N2CC(C(=O)O)CC2=O)cc1F", + "Cc1cc(F)cc(C(=O)NC2(C(=O)O)CC2)c1", + "Cc1ccc(N2CC(C(=O)O)CC2=O)c(F)c1", + "O=C(O)C1CCC(=O)N(c2cccc(F)c2)C1", + "O=C(O)C1CCCN1C(=O)c1ccc(F)cc1", + "CN1C(=O)CC(C(=O)O)C1c1ccc(F)cc1", + "Cc1cc(N2CC(C(=O)O)CC2=O)ccc1F", + "O=C(O)C1CC(=O)N(Cc2ccccc2F)C1", + "Cc1ccc(F)c(C(=O)NC2(C(=O)O)CC2)c1", + "O=C(O)C1CC(=O)N(Cc2cccc(F)c2)C1", + "O=C(O)C1CSC(Cc2ccccc2F)C(=O)N1", + "O=C(O)C1CSC(Cc2ccc(F)cc2)C(=O)N1", + "O=C(O)c1cc(F)cc(S(=O)(=O)N2CCOC3CC32)c1", + "CCc1[nH]c(-c2ccccc2)nc1C(=O)O", + "Cc1cccc(-c2nc(C(=O)O)c(C)[nH]2)c1", + "CN(C)c1cc(C(=O)O)c2ccccc2n1", + "CC(C(=O)O)n1ccnc1-c1ccccc1", + "Cc1nn(CC(=O)O)cc1-c1ccccc1", + "Cc1nc2ccccc2c(=O)n1C(C)C(=O)O", + "Cn1c(CCC(=O)O)nc2ccccc2c1=O", + "Cn1c(CCC(=O)O)nc(=O)c2ccccc21", + "Cc1nc2ccccc2c(=O)n1CCC(=O)O", + "COc1ccc(-n2nc(C(=O)O)cc2C)cc1", + "Cc1cccc(N2N=C(C(=O)O)CCC2=O)c1", + "CC(=O)Nc1cccc2c1ccn2CC(=O)O", + "CC(C)n1nc(C(=O)O)c2ccccc2c1=O", + "CCCn1nc(C(=O)O)c2ccccc2c1=O", + "O=C(O)c1ccc(OCCn2ccnc2)cc1", + "COc1ccc(NS(=O)(=O)c2ccccc2)cn1", + "CC(C)[C@@H](C(=O)O)N1C(=O)c2ccncc2C1=O", + "O=C(O)CCC1(c2ccccc2)NC(=O)NC1=O", + "Cn1cc(S(=O)(=O)Nc2ccccc2)cc1C(=O)O", + "Cc1noc(C)c1CNC(=O)c1ccc(C(=O)O)s1", + "O=C(O)CCNC(=O)c1ccc2c(c1)OCC(=O)N2", + "O=C(O)[C@@H]1CNC(=O)N1C(=O)OCc1ccccc1", + "CCOc1ccc(S(=O)(=O)Nc2cnoc2)cc1C(=O)O", + "O=C(Nc1nnc(C2CCOC2)s1)c1cccnc1", + "Cc1n[nH]c(SCC(=O)Nc2ccccc2)nc1=O", + "C=CCn1c(CSc2ccccc2[N+](=O)[O-])n[nH]c1=S", + "CCCc1nnc(NC2=NS(=O)(=O)c3ccccc32)s1", + "Cc1nnc(SCC(=O)Nc2oc(C)c(C)c2C#N)s1", + "N#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc[nH]c(=O)c12", + "Cn1nnnc1SCCn1c(=O)[nH]c2ccccc2c1=O", + "Cc1nc(NC(=O)CSc2ncnc3nc[nH]c23)sc1C", + "Nc1nnc(SCc2ccccc2CSc2nnc(N)s2)s1", + "CC(=O)/C=C(O)/C=C/c1ccc(O)c(O)c1", + "O=C(NC1(CO)CCOC1)c1ccc(Br)cc1F", + "O=C(O)C1CCC(C(=O)Nc2ccc(Br)cn2)C1", + "O=C(NC(=S)Nc1ccccc1Br)C1CCC1", + "CC(Cn1cncn1)C(=O)Nc1ccc(Br)cc1", + "CC(CNC(=O)c1cccc(Br)c1)n1cncn1", + "Cc1nn(CC(=O)Nc2cccnc2)c(C)c1Br", + "CC(CC(=O)Nc1ccc(Br)cc1)n1cncn1", + "Clc1cnc(NC[C@H]2CC[C@@H](c3ncn[nH]3)O2)c(Cl)c1", + "CCc1nnc(SCC(=O)Nc2cc(Cl)cc(Cl)c2)n1N", + "CCC(C(=O)O)N(C)C(=O)c1ccc(Cl)c(F)c1", + "CC(C)[C@@H](NC(=O)c1cc(Cl)ccc1F)C(=O)O", + "O=C(O)[C@@H]1CC[C@H](NS(=O)(=O)c2ccc(Cl)cc2F)C1", + "CNC(=O)c1ccc(Cl)c(NC(=O)C2CC2)c1", + "O=C(O)C1CCCN1C(=O)Nc1cccc(Cl)c1", + "O=C(O)CC1COCCN1C(=O)c1ccc(Cl)cn1", + "CN1C(=O)CC(NS(=O)(=O)Cc2ccccc2Cl)C1=O", + "COc1ccc(S(=O)(=O)NCCc2cnoc2)cc1Cl", + "O=C(CCSC1=NCCS1)Nc1ccccc1Cl", + "O=C(CCSC1=NCCS1)Nc1ccc(Cl)cc1", + "CC(Cn1cccn1)(NC(=O)c1cscc1Cl)C(N)=O", + "O=C(Nc1cccc(Cl)c1)NC1(c2nn[nH]n2)CCC1", + "CNC(=O)c1cc(NC(=O)CCn2cnnn2)ccc1Cl", + "O=C(O)C1(c2ccc(Cl)cc2)CCOCC1", + "O=C(O)C1(c2cccc(Cl)c2)CCOCC1", + "C[C@@H](O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F", + "O=C(O)CCCCNC(=O)c1cc(F)ccc1F", + "Cc1cc(F)c(S(=O)(=O)NC(=O)C2(C)COC2)cc1F", + "CCOC(=O)C1C(c2cccs2)NC(=O)NC1(O)C(F)(F)F", + "CCC(C)C1=NN(c2ccc(C(F)(F)F)nn2)C(=O)C1", + "Cc1c(F)cccc1S(=O)(=O)NCCc1cnoc1", + "O=C(O)C1(c2cccc(F)c2)CCOCC1", + "O=C(O)C1(c2ccc(F)cc2)CCOCC1", + "Cc1cnc2c(c1)c(C1CC1)nn2CC(=O)O", + "Cc1ccc(-n2nnc(CC(=O)O)c2C)cc1", + "O=C(O)c1cnc2c(cnn2C2CCCC2)c1", + "Cc1nn(C)c2nc(C3CC3)cc(C(=O)O)c12", + "O=C(O)CNc1ncnc2sc3c(c12)CCCC3", + "O=C(O)C1CCCN(c2ncnc3sccc23)C1", + "Cc1cc2c(N3CCCC3C(=O)O)ncnc2s1", + "Cc1cc(C(=O)Nc2cnn(CC(=O)O)c2)sc1C", + "CC(C)NC(=O)Nc1nc2cc3c(cc2s1)OCO3", + "N#Cc1cncc(S(=O)(=O)NC(=O)C2CCCC2)c1", + "Cc1noc2ncc(C(=O)NCC(C)(O)C(=O)O)cc12", + "CSc1nsc(SCCC(=O)Nc2ccccc2)n1", + "Cn1nccc1C(=O)NC(=S)NNC(=O)Cc1cccs1", + "COc1cc(-c2nnc3sc(N)nn23)cc(OC)c1OC", + "N#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12", + "N#C[C@@]1(c2ccc3c(N)ncnn23)O[C@H](CO)[C@@H](O)[C@H]1O", + "Cc1noc(CNC(=O)c2c(-n3cnnn3)sc(C)c2C)n1", + "O=C(O)CNC(=O)c1ccc2c(c1)CCC2", + "O=C(O)CN1C(=O)CCCc2ccccc21", + "CC1CC1C(=O)Nc1ccc(C(=O)O)cc1", + "CN1C(=O)CC(C)(C(=O)O)c2ccccc21", + "CN1C(=O)CC(C(=O)O)C1c1ccccc1", + "Cc1ccccc1N1CC(C(=O)O)CC1=O", + "O=C(O)C1CCCN1C(=O)c1ccccc1", + "O=C(O)c1ccccc1C(=O)N1CCCC1", + "CC(=O)N1Cc2ccccc2CC1C(=O)O", + "O=C1CCC(C(=O)O)(c2ccccc2)CN1", + "O=C(O)c1cccc(CN2CCCC2=O)c1", + "CC(c1c[nH]c2ccccc12)C(O)C(=O)O", + "CC(O)(CNC(=O)c1ccc2c(c1)OCO2)C(=O)O", + "O=C(O)C[C@H](NC(=O)OCc1ccccc1)C(=O)O", + "CCCn1nnnc1NC(=O)COc1ccc(Br)cc1", + "CS(=O)(=O)c1ccc([C@@H](O)[C@@H](CF)NC(=O)C(Cl)Cl)cc1", + "S=C(NCC1CCCO1)Nc1ccc(Cl)c(Cl)c1", + "O=C(CC1CCCC(=O)N1)Nc1nn(CC(F)(F)F)cc1Cl", + "O=C(O)c1cnc(N2CCN(C(=O)CO)CC2)c(Cl)c1", + "Cc1c(Cl)c(C(=O)NNC(=S)NCc2ccco2)nn1C", + "COc1cc(CNc2ncn[nH]2)cc(Cl)c1OCC(N)=O", + "Cc1cc(Cl)ccc1C(=O)NC(C)CC(=O)O", + "CCOc1cc(C(=O)NC2CC2)cc(Cl)c1O", + "O=C(O)C(c1ccc(Cl)cc1)N1CCOCC1", + "O=C(O)C(NS(=O)(=O)CC1CC1)c1ccc(Cl)cc1", + "CC1(CNS(=O)(=O)c2ccc(C(=O)O)c(Cl)c2)COC1", + "C=CCN(CC(=O)O)S(=O)(=O)c1ccc(OC)c(Cl)c1", + "O=C(O)C1(O)CCCN(S(=O)(=O)c2ccccc2Cl)C1", + "Cn1nccc1-c1ccc(CNS(=O)(=O)CCC(F)(F)F)o1", + "Cc1[nH]nc(C(F)(F)F)c1C(=O)Nc1cnn(C(C)C)c1", + "Cc1nn(C)c(C)c1-c1cc(C(=O)NCC(F)(F)F)[nH]n1", + "O=S(=O)(NCC1CCCO1)c1cccc(C(F)(F)F)c1", + "Cc1cc(C)n(CC(=O)N2N=C(C(F)F)CC2(O)C(F)F)n1", + "CC(C)(C)C(=O)Nc1ccc(F)c(C(=O)O)c1", + "Cc1ccc(F)c(C(=O)NCC(C)(O)C(=O)O)c1", + "O=C(O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1", + "CCOC(=O)C(N1CCCC1=O)n1cc(I)c(=O)[nH]c1=O", + "O=C(Nc1ccc(I)cc1)C1CCCC1", + "COCCNS(=O)(=O)c1cccc2cnccc12", + "CC(=O)Nc1ccc(C(=O)N(C)CC(=O)O)cc1", + "NC(=O)c1cccc(C(=O)NCCCC(=O)O)c1", + "COc1ncccc1C(=O)N1CCC(C(=O)O)C1", + "O=C(NCC1CCCO1)c1ccnc(C(=O)O)c1", + "COc1ccc(O)c(C(=O)NC2CNC(=O)C2)c1", + "O=C(NCC1(C(=O)O)CCC1)c1cc[nH]c(=O)c1", + "O=C(O)C1CCCCN1C(=O)c1ccc(=O)[nH]c1", + "COc1ccc(C(=O)N2CCOC(C(=O)O)C2)cn1", + "CNS(=O)(=O)c1ccc(N2CC(C(=O)O)CC2=O)cc1", + "O=C(CNS(=O)(=O)c1ccc(C(=O)O)cc1)NC1CC1", + "O=C(NC1CCCS(=O)(=O)C1)c1ccc(C(=O)O)nc1", + "COc1ccc(S(=O)(=O)NC2CCC(=O)NC2=O)cc1", + "O=C(O)CNS(=O)(=O)C1CN(C(=O)c2ccccc2)C1", + "COC1(C(=O)O)CCN(S(=O)(=O)c2ccc(C#N)s2)CC1", + "O=C1CCS(=O)(=O)N1c1ccc(S(=O)(=O)NC2CC2)cc1", + "CSCCC(NS(=O)(=O)c1ccc2[nH]c(=O)oc2c1)C(=O)O", + "C#Cc1cnc2[nH]c(=O)n(C(CC)CC)c2n1", + "Cc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(C)n1", + "Cc1cc(C(=O)Nc2nc3c(s2)CN(C)CC3)on1", + "O=C(CN1CCOCC1)Nc1nnc(-c2cccs2)s1", + "C[C@@H](NC(=O)c1cnn(C)c1-n1cccc1)C(=O)O", + "O=C(NCc1nc(-c2ccco2)n[nH]1)[C@@H]1CCCO1", + "CN(CCCC(=O)O)C(=O)c1ncnc2[nH]ccc12", + "O=C(c1ccc(=O)[nH]c1)N1CCN2C(=O)NCC2C1", + "COCCC(=O)Nc1ccc2[nH]nc(C(N)=O)c2c1", + "CCOC(=O)N1CCc2c(sc3[nH]c(=S)n(N)c(=O)c23)C1", + "COC(=O)N=C(S)Nc1ccccc1NC(S)=NC(=O)OC", + "O=C[C@H](Nc1ccc([N+](=O)[O-])c2nonc12)[C@@H](O)[C@H](O)[C@H](O)CO", + "CN(C(=O)c1ccc(-c2nn[nH]n2)cn1)C1CCC1", + "CC(Oc1ccc2c(c1)CCC2)C(=O)O", + "O=C(O)C1(c2ccccc2)CCOCC1", + "CCOc1ccc2c(c1)CC(C(=O)O)CO2", + "O=C(O)C1(c2ccc(O)cc2)CCOCC1", + "CCOc1cccc2c1OCC(C(=O)O)C2", + "CCCCOC(=O)c1ccccc1C(=O)O", + "COc1cc2c(c(O)c1CO)C(=O)CCC2O", + "CCOC(=O)Cc1cc(O)cc(O)c1C(C)=O", + "CC(C)C(=O)N1CCc2cc(Br)c(S(N)(=O)=O)cc21", + "O=C(N/N=C/c1ccc(Br)s1)C1CCCCC1", + "Brc1cc2ncnc(NCCN3CCOCC3)c2s1", + "CN1CCN(C(=S)Nc2ccc(Cl)c(Cl)c2)CC1", + "CS(=O)(=O)c1ccc([C@@H](O)[C@@H](CO)NC(=O)C(Cl)Cl)cc1", + "CC(C)(C)NC(=O)Nc1cc(C(=O)O)ccc1Cl", + "CC(C)(C)NC(=O)Nc1ccc(Cl)c(C(=O)O)c1", + "CCC(=O)Nc1ccc(Cl)c(N2CCCS2(=O)=O)c1", + "Cc1cscc1NC(=O)N1CCC(O)(C(F)(F)F)CC1", + "NC(=O)c1cnc(NC(=O)C2CCN(CC(F)(F)F)CC2)s1", + "CNC(=O)CCNc1nc2ccc(F)cc2n1C", + "CCc1cc(C(=O)O)c2c(C)nn(CC)c2n1", + "Cn1nc(C(C)(C)C)c2cc(C(=O)O)cnc21", + "Cc1cc2nc(C)c(CCC(=O)O)c(C)n2n1", + "CCC(C)n1ncc2c(C(=O)O)cc(C)nc21", + "Cc1n[nH]c(C)c1S(=O)(=O)N(C)c1ccccc1", + "Cc1nc(NC(C)C(=O)O)c2c(C)c(C)sc2n1", + "CCc1nc(NS(=O)(=O)c2cc(C)ccc2C)no1", + "CCC[S+]([O-])c1ccc2nc(NC(=O)OC)[nH]c2c1", + "COc1ccc(S(=O)(=O)Nc2nnc(C(C)C)s2)cc1", + "Cc1nc(C(=O)N2C[C@H]3COC[C@@]3(C(=O)O)C2)c[nH]1", + "Cc1[nH]ncc1C(=O)N1C[C@H]2COC[C@@]2(C(=O)O)C1", + "CNC(=O)c1cccc(S(=O)(=O)N2CCNC(=O)C2)c1", + "CC(=O)N1CC(C(=O)Nc2ncc(C3(O)COC3)s2)C1", + "CC(C)CN(CC(=O)O)S(=O)(=O)c1cncc(C#N)c1", + "O=C(O)CN(CC1CC1)C(=O)Cn1ccc(=O)[nH]c1=O", + "Cc1n[nH]c(C)c1S(=O)(=O)NCc1cc(C(=O)O)c(C)o1", + "CS(=O)(=O)CCNS(=O)(=O)c1ccc(N2C(=O)CCC2=O)nc1", + "CC(C)(C)OC(=O)Nc1nc(=O)c2ncn(CC(=O)O)c2[nH]1", + "NC(=O)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12", + "Cn1nccc1CNC(=O)c1cnc(NC2CC2)s1", + "Cc1nc(NCCn2cccn2)c2cnn(C)c2n1", + "Cn1nnnc1-c1cccc(NC(=O)CNC(=O)CN)c1", + "CC(C)(C)NC(=O)c1ccc(C(=O)O)cc1", + "CC1(C)CCc2[nH]c(=O)c(C(=O)O)cc2C1", + "CC(C)(C)NC(=O)c1ccccc1C(=O)O", + "CSCC(C)C(=O)Nc1ccc(C(=O)O)cc1", + "C[C@@H](NC(=O)c1csc2c1CCCC2)C(=O)O", + "O=C(O)CC1CCCN1C(=O)Cc1ccsc1", + "O=C(O)C1(NS(=O)(=O)c2ccccc2)CCCC1", + "CCC1COCCN1C(=O)c1ccc(C(=O)O)s1", + "O=C(O)c1ccc(C(=O)NCC2CCCOC2)s1", + "CS(=O)(=O)N1CCc2ccccc2C1CC(=O)O", + "O=C(O)C1CCCN(S(=O)(=O)c2ccccc2)C1", + "CC(C)(C)OC(=O)N1CCc2sc(C(=O)O)cc21", + "O=C(O)C1CCCCN1S(=O)(=O)c1ccccc1", + "O=C(O)c1ccccc1S(=O)(=O)N1CCCCC1", + "Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)O)cc1", + "O=C(O)c1cccc(CN2CCS(=O)(=O)CC2)c1", + "O=C(O)C1CCN(S(=O)(=O)c2ccccc2)CC1", + "Cc1cc(C(=O)NC2(C(=O)O)CCSC2)c(C)o1", + "O=C(O)C(c1ccccc1)N1CCS(=O)(=O)CC1", + "O=C(O)c1ccc(S(=O)(=O)N2CCCCC2)cc1", + "CCS(=O)(=O)N1Cc2ccccc2CC1C(=O)O", + "O=C(O)c1cccc(S(=O)(=O)N2CCCCC2)c1", + "CC(Oc1ccccc1)C(=O)NCC(O)C(=O)O", + "COc1ccc(CC(=O)N[C@@H](CO)C(=O)O)cc1", + "Cc1ccc(S(=O)(=O)NC(CCC(=O)O)C(=O)O)cc1", + "Cc1cc(C(=O)O)ccc1S(=O)(=O)N1CCS(=O)(=O)CC1", + "O=C(O)c1ccc(CS(=O)(=O)NC2CCS(=O)(=O)C2)cc1", + "CC1(NS(=O)(=O)c2ccc(O)c(C(=O)O)c2)CCS(=O)(=O)C1", + "O=C(O)C[C@@H]1CC[C@H](NC(=O)Cc2cccs2)B(O)O1", + "CC(C)(C)OC(=O)N1CCn2c(nc(Br)c2C(=O)O)C1", + "CN1CCN(C(=S)Nc2ccc(Br)cc2)CC1", + "CCCn1nnnc1NCc1cc(Br)ccc1OC", + "O=S(=O)(Nc1cc(Cl)cc(Cl)c1)N1CCCCCC1", + "CC1CCN(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)CC1", + "OC1(CCNc2c(F)cncc2Cl)CCOCC1", + "O=C(Nc1cccc(Cl)c1)NC1CCNCC1", + "CC(C(=O)O)N1CCN(c2ccc(Cl)cn2)CC1", + "Cn1ncc(Cl)c1C(=O)NC1CCC(C(=O)O)CC1", + "NS(=O)(=O)N1CCCN(C(=O)c2ccc(Cl)cc2)CC1", + "CCC(=O)N1CCC(NS(=O)(=O)c2cncc(Cl)c2)C1", + "Cc1cc(S(=O)(=O)NCc2nc(N(C)C)n[nH]2)ccc1Cl", + "COc1cc(NC(=O)CCCO)c(OC)cc1Cl", + "CC1CC(C)CN(S(=O)(=O)c2cc(C(=O)O)c(Cl)s2)C1", + "Cc1ccc(NC(=O)[C@@H](C)N)cc1OCC(F)F", + "CC(C)C1CC(NC(=O)c2[nH]ncc2C(F)(F)F)C1", + "CN1CCC(NS(=O)(=O)c2cccnc2C(F)(F)F)CC1", + "Cc1c(C(=O)NC2(CCO)CCOC2)n[nH]c1C(F)(F)F", + "CC(C)SCCNC(=O)Nc1cc(C(F)(F)F)ccn1", + "CC1CCCCN1c1cc(C(=O)O)ccn1", + "CC1CCCN(c2cc(C(=O)O)ccn2)C1", + "CN(c1cc(C(=O)O)ccn1)C1CCCC1", + "CC(C)(C)CNC(=O)c1ccc(C(=O)O)nc1", + "CC(C)(C)CNC(=O)c1ccc(C(=O)O)cn1", + "CC(C)C(C)(NC(=O)c1cccnc1)C(=O)O", + "CC(C)(C)NC(=O)Nc1cccc(C(=O)O)c1", + "C[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O", + "C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)O", + "Cc1ncsc1C(=O)N1CCC(CC(=O)O)CC1", + "CC1(C)C(=O)NCCN1Cc1ccsc1C(=O)O", + "Cc1ccc(S(N)(=O)=O)c(C(=O)NCC2CC2)c1", + "Cc1ncsc1C(=O)NC1(C(=O)O)CCCCC1", + "Cc1nc(C(=O)N(C)CC(C)O)ccc1C(=O)O", + "COc1ccc(OC)c(NC(=O)CNC(C)=O)c1", + "Cc1ncoc1C(=O)NCC(CC1CC1)C(=O)O", + "CCCN(CC(=O)O)C(=O)c1ccc(C)[nH]c1=O", + "CCCN(CC(=O)O)C(=O)c1cccnc1OC", + "CN(C)c1cccc(C(=O)N[C@@H](CO)C(=O)O)c1", + "O=C(O)c1ccccc1NS(=O)(=O)N1CCCCC1", + "O=C(NS(=O)(=O)Cc1ccon1)C1CC2CCC1C2", + "O=C(O)c1csc(CCNC(=O)C2CCCCO2)n1", + "CC(NS(=O)(=O)N1CCc2ccccc2C1)C(=O)O", + "CS(=O)(=O)c1cc(C(=O)NCC(=O)N2CCCC2)cs1", + "CCOCCCNS(=O)(=O)c1cc(-c2ccno2)cs1", + "Cc1nc(C)c(C(=O)N2CCOCC2CC(=O)O)o1", + "O=C(O)COC1CCN(S(=O)(=O)c2cccnc2)CC1", + "CC(=O)Nc1ccc(C)c(S(=O)(=O)N(C)CC(=O)O)c1", + "CCOC(=O)c1sc(NC(=O)CCCC(=O)O)nc1C", + "CC(C)CC(NS(=O)(=O)c1ccccc1[N+](=O)[O-])C(=O)O", + "O=C(Nc1nc(C2CC2)ns1)N1CC[C@@]2(O)C[C@H]2C1", + "Cc1ccc(S(=O)(=O)N(C)Cc2ncn[nH]2)c(C)c1", + "CCOC(=O)CCC(C)Sc1nc2ncncc2[nH]1", + "CS(=O)(=O)NCCn1cc(C(O)c2ccccc2)nn1", + "CCOC(=O)c1ncn2nc(NCC3CCCO3)sc12", + "C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1ccc2c(N)ncnc21", + "CCc1sc(C(=O)NC(C)c2ncn[nH]2)cc1C", + "CC(C)n1nccc1C(=O)Nc1cnn(CC(N)=O)c1", + "Cc1nnc(NC(=O)Cn2nc3n(c2=O)CCCCC3)s1", + "Cc1cc(NCCc2nnc(C)n2C)n2ncnc2n1", + "Cc1cc(O)cc(O)c1C(=O)OCC(O)C(O)CO", + "COC(CCSC)CNC(=O)c1cncc(Br)c1", + "NC1CC2CC(C(=O)NCc3[nH]ncc3Br)CC12", + "CCC1(C(=O)O)CCN(Cc2ncc(Cl)s2)CC1", + "CCn1cc(Cl)cc1C(=O)N[C@@H](C(=O)O)C(C)C", + "CC(C)NS(=O)(=O)c1ccc(NC(=O)C(C)Cl)cc1", + "CCC1CCCN(C(=O)c2cc(S(N)(=O)=O)oc2Cl)C1", + "Cc1[nH]nc(C(F)F)c1NC(=O)CC1CCOCC1", + "Cc1cc(C(=O)NCC2CCN(CC(F)(F)F)C2)n[nH]1", + "Cc1ncc(C(=O)NC2CCN(CC(F)(F)F)CC2)[nH]1", + "O=C(O)CC1CCCN1C(=O)CCn1cccn1", + "O=C(O)CCC1CCN(C(=O)c2cn[nH]c2)CC1", + "Cn1cnc(C(=O)N2CCCC(C)(C(=O)O)C2)c1", + "Cc1cc(C(=O)NC2CCC(C(=O)O)CC2)n[nH]1", + "CC1CCN(C(=O)c2c(C(=O)O)cnn2C)CC1", + "CC(C(=O)N1CCCC1CC(=O)O)n1cccn1", + "CCN1C(=O)CCC(C(=O)O)C1c1cnn(C)c1", + "CCN1C(=O)CC[C@H](C(=O)O)[C@H]1c1nccn1C", + "Cc1cc(C(=O)N2CCCCC2C(=O)O)n(C)n1", + "CCN1C(=O)CC[C@H](C(=O)O)[C@H]1c1ccnn1C", + "Cc1cc(C(=O)N2CCCC[C@@H]2C(=O)O)n(C)n1", + "CCN1C(=O)C[C@H](C(=O)O)[C@H]1c1cnn(C)c1C", + "CC(C)C[C@H](N)C(=O)Nc1ccc([N+](=O)[O-])cc1", + "Cc1cc(NC(=O)NCC2C[C@H]3COC[C@H]3O2)on1", + "CCCN(CC(=O)O)C(=O)c1cnc2n1CCOC2", + "CS(=O)(=O)c1ccc(NC(=O)NC2CCOCC2)cn1", + "O=C(O)c1cccc(CCNS(=O)(=O)N2CCOCC2)n1", + "CCCCC(Nc1cc(C)nc2ncnn12)C(=O)O", + "CCCc1cc(N2CC(S(C)(=O)=O)C2)n2ncnc2n1", + "COC(C)(C)c1nsc(NCc2nc(C)cc(=O)[nH]2)n1", + "CN(C)c1nc(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1", + "NCC(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O", + "O=C(O)C1CCC(NC(=O)C2CC=CC2)C1", + "O=C(O)C1CCCCN1C(=O)C1CC=CC1", + "O=C(O)C1CCCN(C(=O)C2CC=CC2)C1", + "O=C(NC1(C(=O)O)CCCC1)C1CC=CC1", + "CCOc1ccc(NC(=O)CC(C)O)cc1", + "CC(C)CN(CC(=O)O)S(=O)(=O)c1ccccc1", + "O=C(O)[C@@H]1C[C@H](NC(=O)[C@@H]2C[C@H]3CC[C@@H]2O3)CS1", + "CC(C)C[C@H](NS(=O)(=O)c1ccccc1)C(=O)O", + "CC(C)(C)OC(=O)NC(CC(=O)O)c1ccsc1", + "CC1CCCN(S(=O)(=O)c2csc(C(=O)O)c2)CC1", + "CC(C)C1(C(=O)O)CCN(S(=O)(=O)c2cccs2)C1", + "COC(C)CS(=O)(=O)Nc1ccc(C(=O)O)c(C)c1", + "COCC(NS(=O)(=O)c1ccc(C)cc1C)C(=O)O", + "CS(=O)(=O)c1ccc(S(=O)(=O)NC2(CO)CCC2)cc1", + "Cc1ccsc1S(=O)(=O)N1CCC(OCC(=O)O)CC1", + "Cc1cc(S(=O)(=O)NC(=O)CC2OCCCO2)sc1C", + "COCC1(C(=O)O)CCN(S(=O)(=O)c2ccoc2)CC1", + "COCCN(C)S(=O)(=O)c1ccc(C(=O)O)cc1OC", + "Cc1cc(S(=O)(=O)NOCC(=O)O)ccc1OC(C)C", + "Cc1oc(CNS(=O)(=O)CC2CCCO2)cc1C(=O)O", + "CCc1n[nH]c(C(=O)N2CCCCCC2)c1Cl", + "CCC(CCO)NS(=O)(=O)c1cccc(Cl)c1C", + "CC1CCN(C(=O)Nc2cnn(CC(F)F)c2)CCS1(=O)=O", + "CC(C)(C)OC(=O)N1[C@H]2C[C@H]([C@H](F)C2)[C@H]1C(=O)O", + "CC(O)c1ncc(C(=O)NC2(C)CCOCC2)s1", + "CCCN(CC(=O)O)C(=O)c1ncsc1C(C)C", + "CS(=O)(=O)c1ccc(NCC2(O)CCCC2)nc1", + "Cc1nc(C)c(C(=O)NC(C)(C(=O)O)C(C)C)s1", + "CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1", + "CC[C@@H](C)[C@H](NC(=O)c1sc(C)nc1C)C(=O)O", + "Cc1noc(C)c1CCC(=O)N(C)C(C)C(=O)O", + "CC(C)(C)OC(=O)N1CC2(CC(=O)CC(=O)N2)C1", + "CC1CCCN(S(=O)(=O)c2cc(C(=O)O)n(C)c2)C1", + "Cc1nn(C2CCS(=O)(=O)C2)c(C)c1CCC(=O)O", + "Cc1noc(C(C)C)c1C(=O)NCC(C)(O)C(=O)O", + "CCC1COCCN1C(=O)c1coc(S(=O)(=O)NC)c1", + "CCOCC1CCCN(S(=O)(=O)c2csnc2C(=O)O)C1", + "CC(Nc1ccc(C(N)=O)nn1)C1CCOCC1", + "CC(=O)N1CCC(NC(=O)c2cnc[nH]2)C(C)C1", + "CN(C(=O)c1[nH]c(=O)[nH]c(=O)c1N)C1CCCCC1", + "COc1ccnc(N2CCN(C(C)C(=O)O)CC2)n1", + "CCn1nc(C)c(S(=O)(=O)NCCc2cnoc2)c1C", + "CNC(=O)c1ccsc1NC(=O)NC(C(N)=O)C(C)C", + "Cc1nc(CC(=O)N[C@H](CCCNC(N)=O)C(=O)O)cs1", + "Cc1nc(C)c(C(=O)N[C@H](CCCNC(N)=O)C(=O)O)s1", + "Cc1cc(NC(=O)Cn2cncn2)n(C(C)(C)C)n1", + "Cc1c(C(=O)N(C)Cc2ncn[nH]2)cnn1C(C)C", + "CC(Nc1ncnc2nc[nH]c12)C(=O)NC(C)(C)C", + "Cc1cc(C(=O)NCc2nncn2C(C)C)n(C)n1", + "CCS(=O)(=O)NC1CCN(c2ncnc3nc[nH]c23)CC1", + "CS(=O)(=O)N1CCC(CNc2ncnc3[nH]ncc23)CC1", + "CCCS(=O)(=O)NCCNc1ccc(-n2cccn2)nn1", + "O=C1O[C@H]([C@@H](O)CO)C(O)=C1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O", + "CC/C=C\\C[C@H]1C(=O)CC[C@@H]1CC(=O)O", + "O=C(O)C[C@H]1CCC(=O)[C@@H]1C/C=C\\CCO", + "OC[C@H]1O[C@H](O[C@]2(CCl)O[C@H](CCl)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1Cl", + "CC(C)(C)OC(=O)N1CCC(C)(C(=O)O)C(F)(F)C1", + "CC(C)C(C)(C)S(=O)(=O)Cc1cc(C(F)(F)F)nn1C", + "Cc1cnn(C)c1S(=O)(=O)NC1CCN(CC(F)(F)F)CC1", + "CCc1nc(NC(=O)NCC2CCCO2)sc1C", + "CCc1cc(C(=O)N(CC)CCC(=O)O)n(C)n1", + "CC(C)S(=O)(=O)CC(=O)Nc1c2c(nn1C)CCC2", + "CC(C)c1ncc(S(=O)(=O)N(CCC(=O)O)C2CC2)[nH]1", + "Cc1csc(C(C)NS(=O)(=O)N2CCCC(C(=O)O)C2)n1", + "CC(C)(C)C(=O)N1CCN(C(=O)Nc2cnns2)CC1", + "CC(C)(C)n1nnc(C(=O)N2CCCCC2C(=O)O)n1", + "COC(=O)N1CCN(CCNC(=O)c2snnc2C)CC1", + "O=C(O)C1CC(=O)N(C2CCCCCC2)C1", + "O=C(O)C1CCCCN1C(=O)C1CCCC1", + "CC(C)(C)C(NC(=O)C1CC=CC1)C(=O)O", + "CC1CCC(N2CC(C(=O)O)CC2=O)CC1", + "CC(C)(C)NCC(O)c1cc(O)cc(O)c1", + "CCN(CCCS(=O)(=O)O)c1cccc(C)c1", + "CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)O", + "CCN(CCCS(=O)(=O)O)c1cccc(OC)c1", + "CCN(CC(O)CS(=O)(=O)O)c1cccc(C)c1", + "O=C(NCCCCCCCCNC(=O)C(Cl)Cl)C(Cl)Cl", + "O=C(NC1CCC(F)(F)CC1)N1CCCS(=O)(=O)CC1", + "C=CCN(CC=C)S(=O)(=O)N1CCC(C(=O)O)CC1", + "COC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C", + "O=C(NCCn1ccnc1)N1CCCC(CO)C1", + "O=C(NCCCc1n[nH]c(=O)[nH]1)C1CCCCC1", + "CC(C)CCNC(=O)C1CCn2c(n[nH]c2=O)C1", + "Cc1[nH]ncc1S(=O)(=O)N1CC2CCCC(N)C2C1", + "CC(C)(C)OC(=O)N1CCC[C@H](c2n[nH]c(=O)[nH]2)C1", + "CC(C)(C)n1cc(NC(=O)N2CCS(=O)(=O)CC2)cn1", + "O=C(NC1CCNCC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O", + "CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1N=C(N)N", + "O=C(O)/C=C/CCCCCCCCC(=O)O", + "O=C(O)CCCCCCCC(=O)CCC(=O)O", + "C=C(C(=O)O)C(CCCCC(C)O)C(=O)OC", + "CCCCN(NC(C)=O)c1nc(Cl)nc(NC(C)C)n1", + "COC1(CNC(=O)CCC(F)(F)F)CCN(S(C)(=O)=O)CC1", + "CCCCCCCCNc1cc(=O)[nH]c(=O)[nH]1", + "CCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21", + "CC(C)(C)c1nsc(NCC2(O)CCCC2)n1", + "CCc1n[nH]c(CNC(=O)NC2(C)CCCC2)n1", + "CN/C(=C\\[N+](=O)[O-])NCCSCc1csc(CN(C)C)n1", + "CC(C)(C)NC(=O)CC1(C(=O)O)CCCC1", + "CC(C)(C)C(=O)NC1CCC(C(=O)O)CC1", + "CC(=O)NC(C)C(=O)CCCCC(C)C(=O)O", + "CC(C)(C)OC(=O)N1CCC(O)(CC(=O)O)CC1", + "CC(C)(C)OC(=O)N[C@H](C(=O)O)C1CCOCC1", + "CC(C)(C)OC(=O)N1CC(C(=O)O)OC(C)(C)C1", + "CC(C)(C)OC(=O)N1C[C@@H](C(=O)O)OC(C)(C)C1", + "CC(C)(C)OC(=O)N[C@@H](C(=O)O)C1CCOCC1", + "O=C(NCC1CCCC1)NS(=O)(=O)C1CCCC1", + "CC(C(=O)O)N1CCN(C(=O)OC(C)(C)C)CC1", + "CC(C)(C)OC(=O)N1CCC([C@H](N)C(=O)O)CC1", + "COC1(CNC(=O)N2CCS(=O)(=O)CC2C)CCC1", + "CCCN(CC(=O)O)C(=O)C1CCN(S(C)(=O)=O)CC1", + "CCCCC(CC)CNC(=O)c1nn(C)c(=O)[nH]1", + "OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O", + "OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O", + "OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O", + "OC[C@H]1O[C@H](OC2[C@@H](O)[C@H](O)C(O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O", + "OC[C@H]1O[C@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O", + "OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O", + "OC[C@H]1O[C@H](OC[C@H]2OC(O)(CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O", + "O=C(O)[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO", + "O=C(O)CCCCCCCCCCC(=O)O", + "CCn1c(C)nnc1CN1CCCCC1CS(N)(=O)=O", + "CC1(CCCNC(=O)NCCCC[C@H](N)C(=O)O)N=N1", + "C[S+]([O-])CCCC/C(=N\\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O", + "CC(C)(C)OC[C@H](NC(=O)OC(C)(C)C)C(=O)O", + "N[C@@H](CCCCNCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O", + "CC(C(=O)O)N1CCN(S(=O)(=O)N2CCN(C)CC2)CC1", + "OC[C@@H](O)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)CO", + "OCC(O)[C@@H](O)[C@H](O)[C@H](O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O", + "OC[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)CO", + "O=C(O)CCCCCCCCCCCO", + "CCCCCCCCCC(=O)CC(O)S(=O)(=O)O", + "CCC(C)(C)CNC(=O)N1CCS(=O)(=NS(C)(=O)=O)CC1", + "NCCCC[C@H](NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)O", + "N#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1[S+]([O-])C(F)(F)F", + "O=C(Nc1nc2c(Cl)ccc(Cl)c2s1)c1ccco1", + "O=C(Nc1nccs1)c1sc2cc(Cl)ccc2c1Cl", + "Oc1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1O", + "[O-][S+](c1cc(Cl)cc(Cl)c1O)c1cc(Cl)cc(Cl)c1O", + "O=C(O)c1cnn(-c2nc3cc(OC(F)(F)F)c(Cl)cc3[nH]2)c1", + "O=[N+]([O-])c1c(Nc2cc(F)cc(Cl)c2)ccc2nonc12", + "O=[N+]([O-])c1cc(Nc2ccc3nonc3c2[N+](=O)[O-])ccc1Cl", + "FC(F)(F)c1nnc2sc(Cc3noc4ccccc34)nn12", + "FC(F)(F)c1nnc2sc(-c3cc4ccccc4[nH]3)nn12", + "FC(F)(F)c1nnc2sc(-c3c[nH]c4ccccc34)nn12", + "Brc1ccc2[nH]c3ccc(Br)cc3c2c1", + "Brc1ccc2c(c1)[nH]c1cc(Br)ccc12", + "O=c1[nH]c(=S)[nH]c2scc(-c3ccc(Br)cc3)c12", + "CSc1nc(-c2ccc(Cl)cc2Cl)[nH]c(=O)c1C#N", + "O=C(Nc1ccc(Cl)c(Cl)c1)c1ccc2nncn2n1", + "Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl", + "O=C(O)c1cncc(-c2ccc(OC(F)(F)F)cc2)n1", + "O=C1NC(=O)/C(=C/c2ccc3nccnc3c2)S1", + "O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O", + "O=C(O)c1cc2cc3ccccc3nc2s1", + "O=C(O)CSc1ccc(Br)c2cccc(Cl)c12", + "O=C(Nc1ccc2[nH]c(=O)[nH]c2c1)c1ccc(Br)o1", + "COc1ccc2[nH]c(=O)c3sccc3c2c1Br", + "O=C(CS(=O)(=O)c1ccc(Cl)cc1)c1ccc(Cl)s1", + "O=c1cc(C(F)(F)F)[nH]c(SCc2ccc(Cl)cc2)n1", + "O=C(Nc1ccncc1)c1cc([N+](=O)[O-])ccc1Cl", + "O=C1CCC(N2C(=O)c3ccnc(Cl)c3C2=O)C(=O)N1", + "O=C(CSc1nc2cc(Cl)ccc2s1)Nc1nccs1", + "O=C(O)c1cc(-c2ccccn2)ccc1Cl", + "O=C(O)c1ccc(-c2ccc(Cl)cc2)[nH]c1=O", + "O=C(O)c1ccc(=O)n(-c2cccc(Cl)c2)c1", + "O=C(O)c1ccc(Cl)c(NC(=O)c2cccs2)c1", + "O=C(O)Cc1csc(-c2cccc(C(F)(F)F)c2)n1", + "CCOC(=O)c1c[nH]c2c(F)c(F)c(F)cc2c1=O", + "O=C(O)c1ccncc1Nc1ccc(I)cc1F", + "O=C(O)c1ccc(-c2ccncc2)c(F)c1", + "O=C(O)c1ccc(=O)n(-c2ccccc2F)c1", + "O=C(O)c1ccc(Oc2ccccc2F)nc1", + "O=C(O)c1ccnc(Oc2ccccc2F)c1", + "O=C(O)c1ccc(=O)n(-c2ccc(F)cc2)c1", + "O=C(O)c1ccc(=O)n(-c2cccc(F)c2)c1", + "O=C(O)c1cnc(C=Cc2ccc(O)c(F)c2)s1", + "O=C(O)c1coc(C(=O)Nc2cccc(F)c2)c1", + "O=Cc1nccc2c1[nH]c1ccccc12", + "N#CC1C(=O)Nc2[nH]c(=S)[nH]c(=O)c2C1c1cccs1", + "NS(=O)(=O)c1cccc2c1c([N+](=O)[O-])cc1[nH]c(=O)c(=O)[nH]c12", + "S=C(Nc1ccc(Cl)cc1)Nc1ccc(Br)cn1", + "CSc1nc2ccc(NS(=O)(=O)c3ccc(Br)s3)cc2s1", + "O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1ccc(Br)cc1", + "O=C(NNC(=O)c1cncc(Br)c1)c1cccnc1", + "Cc1nnc(SCC(=O)Nc2nc3ccc(Br)cc3s2)s1", + "Clc1ccc(Cl)c(-c2ccc(CNc3nn[nH]n3)o2)c1", + "CC(Oc1ccc(Cl)cc1Cl)c1nc(-c2nonc2N)no1", + "Nc1ncnc2nc(SCc3ccc(Cl)cc3Cl)[nH]c12", + "COC(=O)c1[nH]ncc1NC(=O)c1ccc(F)c(Cl)c1", + "Cc1ccc(-n2nc(C(=O)O)ccc2=O)cc1Cl", + "O=C(O)CNC(=O)c1nc(Cl)c2ccccc2c1O", + "CS(=O)(=O)c1nc2ccc(NS(=O)(=O)c3ccc(Cl)s3)cc2s1", + "COC(=O)c1sccc1S(=O)(=O)Nc1cc(F)ccc1F", + "Cc1cccc(-n2ncc(C(=O)O)c2C(F)(F)F)c1", + "Cc1nn(-c2ccccc2)c(C(F)(F)F)c1C(=O)O", + "Cc1nn(-c2cccc(F)c2)c(C(F)F)c1C(=O)O", + "C/C(O)=C(\\C#N)C(=O)Nc1ccc(C(F)(F)F)cc1", + "Cc1oncc1C(=O)Nc1ccc(C(F)(F)F)cc1", + "Cn1ccc(NC(=O)c2ccc(C(F)(F)F)cc2[N+](=O)[O-])n1", + "Cn1cc(NC(=O)c2ccc3nncn3c2)c(C(F)(F)F)n1", + "COc1ccc(-n2nnnc2-c2cn[nH]c2C(F)(F)F)cc1", + "Fc1ccc2ncnc(N[C@@H]3C[C@H]3C(F)(F)F)c2c1", + "Cn1c(C(F)(F)F)nn(CC(=O)Nc2cc(F)ccc2F)c1=O", + "C[C@@H]1NC(=O)O[C@@H]1c1cc(C(F)(F)F)cc(C(F)(F)F)c1", + "O=C1CC(c2c[nH]c3ccc(F)cc23)C(=O)N1", + "O=C(Nc1ccc(S(=O)(=O)F)cc1)c1ccncc1", + "O=C(Nc1cccnc1)c1cccc(I)c1", + "O=C(NNC(=O)c1ccccc1I)c1cccs1", + "CC(=O)Oc1cc(O)c(I)c2oc(C)cc(=O)c12", + "Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1", + "O=c1[nH]c(O)c(/C=C2\\C=Nc3ccccc32)[nH]1", + "O=C([O-])C[n+]1c(-c2cscn2)[nH]c2ccccc21", + "O=c1cc(CSc2nc3ccccc3o2)[nH]c(=S)[nH]1", + "Cn1c(C(=O)O)cc2c(=O)n3ccccc3nc21", + "CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1", + "O=C(Cn1ncc2ccccc2c1=O)Nc1nncs1", + "O=C(O)c1ccncc1-c1ccccc1", + "O=C(O)c1ccc(-c2ccccc2)[nH]c1=O", + "O=C(O)c1ccncc1Oc1ccccc1", + "O=C(O)c1cccc(NC(=O)c2cccs2)c1", + "O=C(O)c1cnc(-c2ccc3c(c2)CCO3)s1", + "O=C(O)c1ccc(NC(=O)c2cccs2)cc1", + "O=C(O)c1ccc(C(=O)NS(=O)(=O)c2ccccc2)s1", + "COC(=O)C1=C(O)c2sc(-c3ccco3)cc2S(=O)(=O)N1", + "O=C(Cc1ccc(Br)cc1)NS(=O)(=O)c1ccc(Cl)cn1", + "Clc1cc(Br)ccc1-c1ccc(CNc2ncn[nH]2)o1", + "N#Cc1ccc(NCc2cccc(Br)c2)cn1", + "O=C(N/N=C/c1ccncc1)c1ccccc1Br", + "O=C(NCc1[nH]nc2ccccc12)c1ccc(Br)o1", + "O=C(Nc1ccc([N+](=O)[O-])cc1O)Nc1ccccc1Br", + "O=C(CSCc1cc(=O)[nH]c(=O)[nH]1)c1ccc(Cl)cc1Cl", + "O=C(CS(=O)(=O)c1ccc(Cl)cc1)Nc1ccc(Cl)cn1", + "Cc1cc([N+](=O)[O-])ccc1NS(=O)(=O)c1cc(Cl)ccc1Cl", + "Oc1c(Cl)cc(Cl)cc1CNc1ccc2n[nH]nc2c1", + "Cc1cc(Cl)cc(Cl)c1OCC(=O)Nc1[nH]ncc1C#N", + "CCOC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(N)c1C#N", + "O=C(NCc1nn[nH]n1)c1cc(COc2c(Cl)cccc2Cl)on1", + "Oc1ccc(Cl)cc1Cc1cc(Cl)ccc1O", + "O=C(COc1c(Cl)cc(Cl)cc1Cl)N/N=C/c1ccc[nH]1", + "Cn1ncc(C(=O)O)c1C(=O)Nc1ccc(OC(F)F)c(Cl)c1", + "CN1C(C(=O)Nc2ccccn2)=C(O)c2sc(Cl)cc2S1(=O)=O", + "NC(=O)c1sc2nsc(SCc3ccc(Cl)cc3)c2c1N", + "Cn1nnc2c(=O)n(CC(=O)c3ccc(Cl)cc3)cnc21", + "Cn1nccc1C(=O)Nc1nnc(-c2ccccc2Cl)o1", + "O=C(CSc1ncnc2nc[nH]c12)Nc1ccccc1Cl", + "O=C(O)c1ccc(=O)n(Cc2ccccc2Cl)c1", + "O=C(O)c1c[nH]cc1-c1cc(Cl)c2c(c1)OCCO2", + "Cc1ccoc1C(=O)Nc1cc(Cl)cc(C(=O)O)c1", + "O=C(O)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1", + "O=C(O)c1nn(-c2ccc(F)c(F)c2)c2c1CCC2", + "FC(F)(F)c1cccc(CNc2ncnc3[nH]ncc23)c1", + "Cc1nc(NCc2c(F)cccc2F)cc(C(F)(F)F)n1", + "CCOC(=O)N1C(=O)c2ccccc2NC1(C(F)(F)F)C(F)(F)F", + "O=C1CS(=O)(=O)N(Cc2cccc(F)c2)c2ccsc21", + "CC1=NN(c2nc(-c3ccc(I)cc3)cs2)C(=O)C1", + "O=S(=O)(O)c1ccc2nc(-c3ccccc3)[nH]c2c1", + "O=C1CCC(N2C(=O)c3ccc(O)cc3C2=O)C(=O)N1", + "O=[N+]([O-])c1ccc(NCc2ccccc2)c2nonc12", + "O=[N+]([O-])c1ccc(CSc2n[nH]c(-c3ccco3)n2)cc1", + "c1ccc2[nH]c(SCc3cn4ccsc4n3)nc2c1", + "Cn1c(Sc2ncc(C#N)c(N)n2)nnc1-c1ccncc1", + "O=C(O)c1ccc(-c2cccc(O)c2)cc1", + "O=C(c1ccc(O)c(O)c1)c1c(O)cc(O)cc1O", + "O=C(COc1cccc(Br)c1)N/N=C/c1cccs1", + "O=C(Nc1nc2c(s1)COCC2)c1ccccc1Br", + "O=C(O)CCC(=O)Nc1ccc(Br)c2cccnc12", + "O=C(Cc1ccccc1)NNC(=O)c1ccc(Br)o1", + "COc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1[N+](=O)[O-]", + "Cc1ccsc1C(=O)NNC(=O)Nc1ccc(Cl)c(Cl)c1", + "Cn1nnnc1NCc1ccc(-c2ccc(Cl)cc2Cl)o1", + "Cn1nnnc1SCC(=O)Nc1nnc(SCc2ccc(Cl)c(Cl)c2)s1", + "O=S(=O)(Cc1ccccc1)Nc1ccc(Cl)cc1Cl", + "Fc1cccc(Cl)c1Cc1noc(CCc2ncn[nH]2)n1", + "O=C(Cc1cccc(Cl)c1)Nc1c[nH]ccc1=O", + "Cc1c(Cl)cccc1Nc1ncccc1C(=O)O", + "Cc1ccc(Cl)c2sc(NC(=O)C3=COCCO3)nc12", + "COC(=O)c1sccc1NC(=O)Nc1ccc(Cl)cc1", + "CC(=NCc1cccc(Cl)c1)c1c(O)sc(=O)[nH]c1=O", + "O=S(=O)(Nc1ccc2c(c1)OCCO2)c1ccc(Cl)nc1", + "COc1ccc(Cl)c2sc(NC(=O)c3ccnn3C)nc12", + "CCn1nccc1C(=O)Nc1nc2c(Cl)cccc2s1", + "C[C@H](Sc1nc(Cl)c2sc(N)nc2n1)c1ccccc1", + "Cc1ncc(CNC(=O)c2ccc(-n3cnnn3)cc2Cl)s1", + "O=C(CC(c1ccsc1)n1cnnn1)Nc1ccc(Cl)cn1", + "CC(C)(C(=O)O)c1csc(-c2cc(F)ccc2F)n1", + "COC(=O)c1c[nH]c(-c2ccc(F)cc2F)c1OC", + "CC(NS(=O)(=O)c1ccsc1C(=O)O)c1ccc(F)c(F)c1", + "CN(C(C(=O)O)c1c(F)cccc1F)S(=O)(=O)c1ccsc1", + "O=C1CCC(NC(=O)c2ccccc2C(F)(F)F)C(=O)N1", + "CCc1ncncc1C(=O)Nc1cc(C(F)(F)F)c[nH]c1=O", + "NC(=O)CC(Nc1nc(C(F)(F)F)nc2ccccc12)C(=O)O", + "CC(C(=O)Nc1ncccc1O)n1nc(C(F)(F)F)ccc1=O", + "O=C(Nc1nnc2n1CCCS2)c1cccc(C(F)(F)F)c1", + "O=C(Nc1nc2c(s1)CCCC2)c1nccc(C(F)(F)F)n1", + "O=C(Cn1ccnc1)NCc1nnc2cc(C(F)(F)F)ccn12", + "O=C(CCCn1cnnn1)Nc1nc2ccc(OC(F)(F)F)cc2s1", + "Fc1ccc(OCCNc2cc(C(F)(F)F)ncn2)cc1", + "OC(CNc1ncc(F)cn1)c1ccc(C(F)(F)F)cc1", + "Cc1nc(Nc2ccc(OC(F)F)cc2)cc(C(F)F)n1", + "Fc1cncnc1NC1CN(c2cc(C(F)(F)F)ccn2)C1", + "CC(O)(CNC(=O)C(F)(F)F)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1", + "N#CCC(=O)N(C(=O)Nc1ccc(I)cc1F)C1CC1", + "COc1ccc(C(=O)O)cc1NS(=O)(=O)c1cncc(F)c1", + "O=C1CNC(=O)N1C1CN(c2nc3c(F)cccc3s2)C1", + "Cc1cc(S(=O)(=O)Nc2cccn3cnnc23)ccc1F", + "Cc1nnc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cn12", + "Cc1cc(NC(=O)CSc2nnnn2-c2ccccc2F)no1", + "Cc1occc1C(=O)NNC(=O)c1ccccc1I", + "Nc1ccccc1-c1nc2ccccc2[nH]1", + "CNC(=O)c1cc2c(cn1)[nH]c1ccccc12", + "COc1ccc2c(c1)/C(=C/c1cnc[nH]1)C(=O)N2", + "COc1ccc(-c2csc(N3C(=O)CNC3=S)n2)cc1", + "CCOC(=O)NC(=O)c1ccsc1NC(=O)c1ccc([N+](=O)[O-])s1", + "CC1=Nc2ccccc2/C1=C/c1[nH]c(=S)[nH]c1O", + "O/N=C(/Cc1nc2ccccc2[nH]1)c1cccs1", + "Cc1csc(-c2csc(Nc3cccnc3)n2)c1", + "NC(=O)CSc1nc2[nH]ncc2c(=O)n1-c1ccccc1", + "Nc1nccnc1C(=O)Nc1ccccc1-c1ncn[nH]1", + "O=C(O)c1ccccc1Nc1ccccc1", + "O=C(Nc1ccccc1)c1ccccc1O", + "O=C(O)c1sc(C2CC2)nc1-c1ccccc1", + "Cc1[nH]c(=O)c(C(=O)O)cc1-c1ccccc1", + "Cc1cccc(-c2ccc(C(=O)O)c(=O)[nH]2)c1", + "COc1ccc(-c2cncc(C(=O)O)c2)cc1", + "O=C(O)c1c(-c2ccccc2)noc1C1CC1", + "O=C(Nc1ccc(O)cc1)c1ccccc1O", + "O=C(NC1=CC(=O)[C@@H]2O[C@@H]2[C@@H]1O)c1ccccc1O", + "O=C(NC1=CC(=O)[C@H]2O[C@H]2[C@H]1O)c1ccccc1O", + "COc1cc(/C=C2/SC(=S)NC2=O)ccc1OCC(=O)O", + "O=C(c1ccc(Br)cc1)N1CCc2nc[nH]c2C1", + "O=C(COc1ccc(Br)cc1)N/N=C/c1ccc[nH]1", + "COc1ncc(C(=O)NCc2cccc(Br)c2)cn1", + "O=C1OC(CSc2nc3ncc(Br)cc3[nH]2)CC12CC2", + "O=S(=O)(NCCc1c[nH]c2ncccc12)c1ccc(Br)s1", + "O=C(NCCNC(=O)c1ccc(Br)o1)c1cccnc1", + "CC/C(=N\\NC(=O)c1cccnc1)c1ccc(Br)s1", + "Cc1nnc2ccc(NCc3ccc(Br)cc3)nn12", + "Cn1ncc2c(NCc3cccc(Br)c3)ncnc21", + "Cc1cc(NC(=O)Cc2cccs2)ccc1Br", + "CC(NC(=O)c1cccs1)c1ccc(Br)cc1", + "CC1(C2CC2)NC(=O)N(c2cc(Cl)cc(Cl)c2)C1=O", + "CC(C)COC(=O)Nc1nnc(Sc2ncc(C(F)(F)F)cc2Cl)s1", + "CN1C(=O)N[C@@H](Cc2c[nH]c3c(Cl)cccc23)C1=O", + "CN1C(=O)N[C@H](Cc2c[nH]c3c(Cl)cccc23)C1=O", + "CN1C(=O)NC(Cc2c[nH]c3c(Cl)cccc23)C1=O", + "COc1ccc(Cl)cc1S(=O)(=O)Nc1cncc(C(N)=O)c1", + "Cc1cc(OCc2nc(-c3nonc3N)no2)cc(C)c1Cl", + "O=C(O)c1cc(Cl)cc(NC(=O)C2CC=CC2)c1", + "O=C(O)c1ccc(NC(=O)C2CC=CC2)cc1Cl", + "Cc1nn(-c2ccc(F)cc2F)c(C)c1CC(=O)O", + "COC(=O)C1=CN(Cc2cc(F)cc(F)c2)S(=O)(=O)N=C1C", + "CC1=NS(=O)(=O)N(C)C=C1C(=O)OCc1cc(F)ccc1F", + "Cc1nnc(N2CC(NC(=O)c3c(F)cccc3F)C2)s1", + "OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F", + "O=C(Cc1c[nH]c2ncccc12)N1CC(C(F)(F)F)C1", + "Nc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1N", + "CC1(NS(=O)(=O)c2ccc(-c3noc(C(F)(F)F)n3)cc2)CC1", + "Cc1nnsc1C(=O)NC1CN(c2cc(C(F)(F)F)ccn2)C1", + "Cc1nnc(N2CC(NC(=O)c3ccc(C(F)(F)F)nc3)C2)s1", + "Cc1cccc(-c2cc(C(F)(F)F)nc(NNC(N)=S)n2)c1", + "O=S(=O)(NCCc1ccoc1)c1cccc(C(F)(F)F)c1", + "O=C1CCC[C@H](C(=O)Nc2ccc(F)c(C(F)(F)F)c2)N1", + "Cn1c(C(F)(F)F)nn(CC(=O)NCc2ccc(F)cc2)c1=O", + "Cc1cc(NC(=O)Cn2cccnc2=O)ccc1F", + "NS(=O)(=O)c1ccc(NC(=O)Nc2ccc(F)cc2)cc1", + "CCc1cc(Nc2ccc(F)cc2)n2ncnc2n1", + "CN(Cc1ccccc1F)C(=O)Cn1cnc(C#N)n1", + "Cc1nc(C2CN(c3nc4cccc(F)c4s3)C2)n[nH]1", + "Cc1c(C(=O)N[C@@H](C)C(=O)O)sc2ccc(F)cc12", + "Cc1ccc(F)cc1NC(=O)CS(=O)(=O)c1cccs1", + "Cc1cc(F)ccc1S(=O)(=O)NCc1ccc(C(=O)O)o1", + "Cc1cc(C(=O)NNC(=S)NC(=O)c2ccccc2I)n[nH]1", + "COc1ccc2c(c1)[nH]c1c(C)nccc12", + "O=C(O)c1cnn(-c2ccccc2)c1C1CC1", + "O=C(O)c1ccccc1-n1ccc(C2CC2)n1", + "O=C(O)[C@@H]1C[C@H]1c1cnn(-c2ccccc2)c1", + "O=C(O)/C=C/c1ccc(Cn2ccnc2)cc1", + "NC(=O)c1c[nH]c(Cc2ccccc2)cc1=O", + "O=C(NCC(C(=O)O)c1ccccc1)c1cscn1", + "O=C(NS(=O)(=O)c1cccc2ncccc12)C1CC1", + "CNC(=O)c1sc(-c2cccc(C(=O)O)c2)nc1C", + "Nc1ccc(S(=O)(=O)NC(=O)c2ccccc2)cc1", + "COC(=O)c1ccccc1SCC(=O)Nc1nccs1", + "C/C(=N\\NC(=O)Cc1cccs1)c1ccc(C(=O)O)s1", + "O=C(O)CCNC(=O)c1cc2ccccc2c(=O)[nH]1", + "O=C1CCC(N2C(=O)c3ccccc3C2O)C(=O)N1", + "C[C@H](NC(=O)c1cc(-c2ccccc2)on1)C(=O)O", + "O=C1CCC(N2Cc3cc(O)ccc3C2=O)C(=O)N1", + "O=C1CCC(N2Cc3ccc(O)cc3C2=O)C(=O)N1", + "O=C(O)c1cc(S(=O)(=O)NC2COc3ccccc32)c[nH]1", + "COc1ccc(S(=O)(=O)Nc2ccc(C(=O)O)cc2)cn1", + "CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Oc1ccccc1", + "COC(=O)c1c(S(C)(=O)=O)[nH]c(-c2ccccc2)nc1=O", + "NC(CNC(=O)c1cc2ccc(O)cc2oc1=O)C(=O)O", + "COc1cncc(S(=O)(=O)Nc2ccc(C(=O)O)cc2O)c1", + "Cn1c(N)nc2ncc(-c3ccccc3)cc21", + "Cc1noc(CNC(=O)c2cc3ccccc3[nH]2)n1", + "O=C1CCc2cc(C(=O)Nc3ccn[nH]3)ccc2N1", + "Cn1ccc(-c2nc3ccccc3n2CC(=O)O)n1", + "O=C1CCc2cc(S(=O)(=O)Nc3cccnn3)ccc2N1", + "Cc1cc(C)c(C#N)c(SCC(=O)Nc2nccs2)n1", + "Cc1cc(C)c2c(N)c(C(=O)Nc3nccs3)sc2n1", + "C=C(C)CSc1nnc2c(n1)[nH]c1ccccc12", + "CNc1ccc([N+](=O)[O-])c(Nc2ccc3[nH]ncc3c2)n1", + "Cc1cc(=O)n2ncnc2n1CC(=O)N/N=C/c1cccs1", + "COC(=O)c1ccc2nc(NC(=O)CCn3cnnn3)sc2c1", + "CN(Cc1ccncc1)C(=O)c1csc(-c2ncn[nH]2)n1", + "Cc1ccc(-n2nnnc2SCC(=O)Nc2nccs2)cc1", + "CC(O)(C(=O)O)c1cccc2ccccc12", + "CC(Oc1cccc2ccccc12)C(=O)O", + "O=C(O)C(O)Cc1cccc2ccccc12", + "C[C@H](Oc1ccc2ccccc2c1)C(=O)O", + "O=C(O)CCc1ccc2ccccc2c1O", + "CC(=O)c1c(C)cc2cccc(O)c2c1O", + "Cc1cc(O)c(Cc2c(O)cc(C)oc2=O)c(=O)o1", + "CC1(O)Cc2oc3cc(O)c(O)cc3c(=O)c2CO1", + "O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H](C(=O)O)[C@@H](O)C(=O)O", + "O=C1C=C(NNC(=O)c2ccccc2Br)CCC1", + "Cc1cc(Br)c(S(=O)(=O)Nc2ccncc2)cc1C", + "Cc1ccc(NS(=O)(=O)Cc2ccc(Br)cc2)nc1", + "CCOC(=O)c1[nH]c2ccc(Br)cc2c1NC(C)=O", + "CC(O)(CNC(=O)c1cncc(Br)c1)c1ccco1", + "Cn1nc2c(c1NC(=O)c1cncc(Br)c1)CCC2", + "CCn1cc(/C=N/NC(=O)c2ccc(Br)cc2)cn1", + "Cc1ccc(=O)n(CCNC(=O)c2cncc(Br)c2)n1", + "CC(C)S(=O)(=O)c1ccccc1Nc1nc(Cl)ncc1Cl", + "O=C(c1ccn[nH]1)N1CCN(c2ncc(Cl)cc2Cl)CC1", + "O=C(O)c1cc(Cl)c(Cl)cc1C(=O)N1CCCCC1", + "O=C1CCC[C@H](C(=O)Nc2ccc(Cl)cc2OC(F)F)N1", + "CN(C(=O)CCC(F)(F)F)C1CS(=O)(=O)c2ccc(Cl)cc21", + "Cc1c(Cl)c(C(=O)NNC(=S)Nc2ccc(F)cc2)nn1C", + "O=C(O)C1CCN(C(=O)c2cc(Cl)ccc2F)CC1", + "O=C(NC1(C(=O)O)CCCC1)c1cccc(F)c1Cl", + "CC1(C(=O)O)CCN(C(=O)c2ccc(Cl)cc2F)C1", + "O=C(NC1(C(=O)O)CCCC1)c1cc(Cl)ccc1F", + "O=C(O)C1CCCN(C(=O)c2cc(Cl)ccc2F)C1", + "O=C(O)C1CCCN(C(=O)c2c(F)cccc2Cl)C1", + "NC(=O)C1CCCc2c1[nH]c1ccc(Cl)cc21", + "NC(=O)[C@H]1CCCc2c1[nH]c1ccc(Cl)cc21", + "NC(=O)[C@@H]1CCCc2c1[nH]c1ccc(Cl)cc21", + "O=C(O)C1CCN(c2noc3ccc(Cl)cc23)CC1", + "CC(=O)NC(Cc1c[nH]c2c(Cl)cccc12)C(=O)O", + "COc1cc(S(=O)(=O)Nc2cccc(C)n2)ccc1Cl", + "COc1ccc(Cl)cc1S(=O)(=O)Nc1ccnc(C)c1", + "O=C(CNC(=O)C1CC1)Nc1ccc(Cl)c(C(=O)O)c1", + "Cn1c(NC(=S)Nc2ccc(Cl)cc2)cc(=O)n(C)c1=O", + "Cn1c(NC(=O)Nc2cccc(Cl)c2)cc(=O)n(C)c1=O", + "COc1cc(O)c2c(=O)oc(C(O)C(O)CCl)cc2c1", + "O=C(CCn1cnc2cc(F)c(F)cc21)NC1CC1", + "CCCNc1c(F)cc(C(=O)Nc2nccs2)cc1F", + "Cc1sc2ncnc(NCc3nccn3C(F)F)c2c1C", + "CCc1cc2c(Nc3cnn(C)c3C(F)F)ncnc2s1", + "O=P(O)(O)OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F", + "O=C(NC1(C(=O)O)CCCC1)c1cc(F)ccc1F", + "Cc1ccc(-c2c[nH]cc2C(=O)NC[C@H](O)C(F)(F)F)s1", + "O=C1CCC[C@H](C(=O)Nc2ccc(OC(F)F)c(F)c2)N1", + "O=S(=O)(CCC(F)(F)F)NCc1cncc(-c2ccco2)c1", + "Cc1cc(C(=O)N[C@H](C)c2ccc(C(F)(F)F)nc2)n[nH]1", + "Nc1ccn2ncc(C(=O)N3CCOC(C(F)(F)F)C3)c2c1", + "Cc1cc(NC(=O)Cn2nc(C(F)(F)F)cc2C2CC2)no1", + "O=C(Cn1nc(C(F)(F)F)c2c1CCOC2)NCc1nccs1", + "O=S(=O)(Nc1cnc(CC2CC2)nc1)c1c[nH]c(C(F)(F)F)c1", + "CN(C)c1ncc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)cn1", + "Cn1cc(CCNc2nccn3nc(C(F)(F)F)cc23)cn1", + "O=C(O)C1(c2cccc(C(F)(F)F)c2)CCOCC1", + "O=C(O)C1(Cc2ccc(C(F)(F)F)cc2)CCOC1", + "O=C(O)c1ccc(OC2CCOCC2)c(C(F)(F)F)c1", + "Cc1cccc(NC(=O)NC(C)c2nc(C(F)(F)F)n[nH]2)c1F", + "Cc1nn(-c2ccc(F)cc2)c(C)c1CC(=O)O", + "O=S(=O)(Nc1nc2c(s1)CCCC2)c1ccc(F)cc1", + "O=C1CCC(NC(=O)Cc2ccc(F)cc2)C(=O)N1", + "O=C(NCc1ncn[nH]1)[C@@H]1C[C@H]1c1ccc(F)cc1", + "Cc1cc(NC(=O)CNc2ccc(F)c(C(N)=O)c2)no1", + "Fc1cnc(N2CCN(c3ncnc4nc[nH]c34)CC2)nc1", + "O=C(O)C1CCCN1c1ncnc2ccccc12", + "O=C(O)C1CCc2nnc(-c3ccccc3)n2C1", + "O=C(O)[C@H](Cc1ccccc1)Nc1ncccn1", + "O=c1[nH]c2ccccc2c(=O)n1CCSC1=NCCS1", + "COc1ccc(NC(=S)NNC(=O)c2cccs2)cc1", + "Cc1ccc(NC(=O)c2cc(C(=O)O)nn2C)cc1", + "O=C(O)CCNC(=O)c1cccc(-n2ccnc2)c1", + "Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O", + "CC(=O)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O", + "Cc1nsc2ncc(C(=O)N3CCC(C(=O)O)C3)cc12", + "Cc1sc(NC(=S)NC(=O)c2ccco2)c(C(N)=O)c1C", + "CS(=O)(=O)NC(=O)CSc1ccncc1-c1cccnc1", + "O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)C1CC1", + "Cc1ncc(C(=O)N2CCc3occc3C2C(=O)O)[nH]1", + "CC(NC(=O)CC(=O)O)c1nc(=O)c2ccccc2[nH]1", + "O=C(O)CCC(Nc1ncnc2ccccc12)C(=O)O", + "COc1coc(C(=O)Nc2nnc(C3CCC3)s2)cc1=O", + "O=c1[nH]cc(S(=O)(=O)N2CCc3ccccc3C2)c(=O)[nH]1", + "Cc1c(C(=O)NC2CCC(=O)NC2=O)cccc1[N+](=O)[O-]", + "CN1C(=O)C(Cc2c[nH]c3ccccc23)NC1=S", + "CCCOc1ccccc1-c1nc2[nH][nH]nc-2c(=O)n1", + "CCn1c(SCC(=O)Nc2nccs2)nnc1-c1ccco1", + "Cc1nnc(NC(=O)c2ccc(C(=O)O)nc2)n1C1CC1", + "Cc1noc(NC(=O)Cn2cnc3sc(C)c(C)c3c2=O)n1", + "Cc1ccc(S(=O)(=O)Nc2nc3nc(C)cc(=O)n3[nH]2)cc1", + "Cc1noc(CNC(=O)c2c(-n3cnnn3)sc3c2CCC3)n1", + "CCc1c(C)nc2ccccc2c1C(=O)O", + "CC1(C)CC1(C(=O)O)c1cccc(C#N)c1", + "CC(C)n1cc(C(=O)O)c2ccccc2c1=O", + "O=C(O)C1(C(=O)N2Cc3ccccc3C2)CC1", + "Cc1ccc(S(=O)(=O)NC(=O)c2ccco2)cc1C", + "O=C(O)[C@@H]1CCC(=O)N1C(=O)OCc1ccccc1", + "COc1cc(S(=O)(=O)Nc2ccsc2)cc(C(=O)O)c1OC", + "CCn1cc(C(=O)Nc2ccc(Br)c(C)c2)cn1", + "CCn1nccc1C(=O)Nc1ccc(Br)c(C)c1", + "O=C(NCCCn1ccnc1)c1cccc(Br)c1", + "O=C(O)c1cc(Br)cc(NCCCn2cccn2)c1", + "O=C(O)c1cc(Br)cc(NCCCn2ccnc2)c1", + "CC(C)(C)c1nsc(NC(=O)c2ccccc2Br)n1", + "CC(C)CC(=O)Nc1nc(-c2ccc(Br)cc2)ns1", + "CCC1SC(N/N=C(\\C)c2ccc(Br)cc2)=NC1=O", + "CC(NC(=O)Cn1cc(CO)nn1)c1ccc(Cl)cc1Cl", + "CC(C)(Oc1ccc(C2CC2(Cl)Cl)cc1)C(=O)O", + "Cc1ncc([N+](=O)[O-])n1CCOC(=O)NC(Nc1ncccn1)C(Cl)(Cl)Cl", + "O=C1N=C(N2CCOCC2)CN1c1ccc(Cl)cc1", + "O=C(Nc1cnn(CC2CCCO2)c1)c1ccc(Cl)s1", + "Cn1cc(S(=O)(=O)NC2CCc3c(Cl)cccc32)cn1", + "COc1ncc(NS(=O)(=O)Cc2cccc(Cl)c2)c(OC)n1", + "Cc1nnc(N2CC(NC(=O)Nc3cccc(Cl)c3)C2)s1", + "Cc1nn(C)cc1C(=O)NNC(=S)Nc1ccc(Cl)cc1", + "NC(=NCc1ccccc1)NC(=O)c1nc(Cl)c(N)nc1N", + "CC(C)(O)CNC(=O)c1ccc(Cl)c2occc12", + "O=C(O)C1CCCN(C(=O)c2ccc(Cl)cc2)C1", + "O=C(O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1", + "CN1C(=O)CCC(C(=O)O)C1c1cccc(Cl)c1", + "O=C(Cc1ccc(Cl)cc1)NC1(C(=O)O)CCSC1", + "O=C(O)C1CS(=O)(=O)CCN1C(=O)COc1ccccc1Cl", + "NC(=O)C(F)(F)C1(O)CN(C(=O)OCc2ccccc2)C1", + "O=S(=O)(NC[C@H]1CC[C@@H](c2ncn[nH]2)O1)c1ccc(F)cc1F", + "C[C@@H](C(N)=S)[C@](O)(Cn1cncn1)c1cc(F)ccc1F", + "Fc1ccc(NC(=S)NCCCn2ccnc2)c(F)c1", + "CC(C)CN1C(=O)NC(NC(=O)c2cccs2)(C(F)(F)F)C1=O", + "Cc1nc(C(=O)NCCn2ccnc2C)cc(C(F)(F)F)n1", + "O=C(NCc1nnc2cc(C(F)(F)F)ccn12)N1CCOCC1", + "Cc1nnc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)s1", + "O=C(O)c1ccc(CN2CCOCC2)c(C(F)(F)F)c1", + "CC(C)(C)OC(=O)Nc1cc(C=O)cc(C(F)(F)F)c1", + "CCOc1ncc(NS(=O)(=O)Cc2ccccc2F)cn1", + "O=C(NCC(=O)N1CCCC1)c1cc(F)cc2n[nH]nc12", + "CNC(=O)NC(=O)CSc1nnc(CNc2ccc(F)cc2)o1", + "CN(Cc1ccc(F)cc1)C(=O)C1(C(=O)O)CC1", + "O=C(O)C1CCN(C(=O)c2ccc(F)cc2)CC1", + "O=C(O)C1CCCN(C(=O)c2ccccc2F)C1", + "Cc1cc(F)cc(C(=O)NC2(C(=O)O)CCC2)c1", + "O=C(O)C1CCCN(C(=O)c2ccc(F)cc2)C1", + "CCOc1ccc(S(=O)(=O)NCc2ccsc2)cc1F", + "COc1cc(C(=O)N2CCC(C(=O)O)C2)ccc1F", + "O=C(O)[C@@H]1C[C@H](F)CN1C(=O)OCc1ccccc1", + "O=C(O)[C@H]1C[C@@H](F)CN1C(=O)OCc1ccccc1", + "Cc1cc(C)n(Cc2cccc(C(=O)O)c2)n1", + "Nc1ccc(O)c(Cc2cc(N)ccc2O)c1", + "O=C(O)C1CCCN(c2nc3ccccc3s2)C1", + "O=C(O)C1CCN(c2nc3ccccc3s2)CC1", + "CC(C)Cn1nc(C(=O)O)c2ccccc2c1=O", + "CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O", + "CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O", + "CC1(O)CN(C(=O)c2ccc3c(c2)NC(=O)CS3)C1", + "Cc1nc(C)c(S(=O)(=O)Nc2ccc3c(c2)COC3)s1", + "O=C1CCC(NC(=O)COc2ccccc2)C(=O)N1", + "CC(C(=O)O)N(Cc1cccnc1)S(=O)(=O)c1ccsc1", + "CC(C)(NS(=O)(=O)c1cccc(C(=O)O)c1)c1nccs1", + "Cc1ccc(S(=O)(=O)NC[C@H](O)C(=O)O)c2cccnc12", + "O=C(O)C1CCN(c2ccc3nccnc3n2)CC1", + "CC(=O)NC(C(=O)Nc1ccn[nH]1)c1ccccc1", + "CC(Nc1c(C#N)c(=O)n(C)c(=O)n1C)c1ccsc1", + "NC(=O)C1CCN(C(=O)c2cc(-c3cccs3)[nH]n2)C1", + "O=C(NCc1cccnc1)Nc1nc2c(s1)COCC2", + "COC(=O)c1cccc(CNC(=O)CSc2nnc(N)s2)c1", + "Cc1nc(NC(=S)NC(=O)c2ccco2)sc1C(=O)N(C)C", + "COC(=O)c1c(NC(=O)CSc2ncn[nH]2)sc2c1CCC2", + "CCOc1ccccc1NC(=O)c1cn(CC(=O)O)nn1", + "CC(O)(CNC(=O)c1ccc(-n2ccnc2)nc1)C(=O)O", + "CC(=O)Nc1ccc(NC(=O)CN2CC(=O)NC2=O)cc1", + "C=CCN(C(=O)c1csc(-c2cnc[nH]2)n1)C1CC1", + "Nc1nc2c(s1)C[C@@H](NC(=O)c1ccncc1)CC2", + "O=C(Nc1snnc1-c1ccccc1)[C@@H]1CCCN1", + "CCc1cc2c(NCCn3cc(C(=O)O)nn3)ncnc2s1", + "N#Cc1ccc(S(=O)(=O)NC2CCc3nnnn3CC2)cc1", + "Cc1nc(NC(=O)CCSc2ccc3nncn3n2)sc1C", + "O=c1c(-n2ccnn2)c[nH]n1-c1cc(N2CCOCC2)ncn1", + "Cc1cc(O)cc2c(=O)oc(CC(C)O)cc12", + "CC(=O)c1c(O)cc2c(c1C)C(=O)CC(O)C2", + "Cc1c(O)c(C(=O)O)c(O)c2c1[C@H](C)[C@@H](C)OC2=O", + "O=C1O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2c2c1cc(O)c(O)c2O", + "CC(O)(C(=O)NC1CC(O)C1)c1ccc(F)c(Br)c1", + "Cc1cc(S(=O)(=O)NC(=O)[C@H]2CC2(C)C)cc(Br)c1F", + "Cc1cccc(S(=O)(=O)NC2(C#N)CC2(C)C)c1Br", + "Cc1nc(C)c(CCNS(=O)(=O)c2ccc(Br)cc2)s1", + "COc1cc(Br)cc(CNC(=O)[C@H]2C[C@H]2C(N)=O)c1", + "COc1cc(Br)cc(C(=O)NCCn2cnnc2C)c1", + "CC(C)c1ccc(OCC(=O)Nc2ncn[nH]2)c(Br)c1", + "COc1cc(C(=O)O)cc(Br)c1OC1CCCC1", + "CN(CCCC(=O)O)C(=O)COc1ccc(F)cc1Cl", + "O=C(O)CCC1CCCN1S(=O)(=O)c1cc(F)ccc1Cl", + "CNC(=O)C1CCCN1C(=O)c1ccc(O)c(Cl)c1", + "COC(CNC(=O)CN1C(=O)CCC1=O)c1ccc(Cl)s1", + "NC(=O)C1CCCN(S(=O)(=O)c2ccc(C(=O)O)cc2Cl)C1", + "CN(CC1CC1)C(=O)Nc1ccc(Cl)c2cn[nH]c12", + "CC(C)n1ncc(C(=O)Nc2ccc(Cl)cc2)c1N", + "CN1CCN(C(=O)c2n[nH]c3ccc(Cl)cc23)CC1", + "COCCOc1ccc(Cl)cc1S(=O)(=O)NC(=O)Cn1cncn1", + "COCCOc1ccc(Cl)cc1S(=O)(=O)NC(=O)c1cnnn1C", + "CCCn1nnc(NC(=S)NC(=O)c2ccc(C)cc2Cl)n1", + "CCc1nn(C)cc1NS(=O)(=O)c1cc(C)c(F)cc1F", + "O=C(Nc1ccc(OC(F)F)cc1)C1CCCC1", + "CC(C)CC(NC(=O)c1ccc(F)c(F)c1)C(=O)O", + "CC1(S(=O)(=O)NC(=O)C(F)(F)Cc2ccccc2)CC1", + "CCCS(=O)(=O)NC(=O)c1cc(C2CC2)c(F)cc1F", + "CC(C)(C)OC(=O)NC(C(=O)O)c1ccc(F)cc1F", + "CC(C)(C)OC(=O)Nc1ccc(C(F)(F)C(=O)O)cc1", + "O=C(NCC1CCCOC1)c1ccc(C(F)(F)F)nc1", + "O=C(CC(=O)N1CCOC(c2cccs2)C1)NCC(F)(F)F", + "CC(C)CCNS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)on2)o1", + "CC(C)(C)C(NC(=O)c1ccnc2[nH]ncc12)C(F)(F)F", + "Cn1nc(C(F)(F)F)cc1S(=O)(=O)NCCCc1ccccn1", + "CCn1cc(C(=O)Nc2nnc(C)n2C2CC2)c(C(F)(F)F)n1", + "O=C(O)c1cncc(C(=O)N[C@@H]2CCCC[C@H]2F)c1", + "O=C(O)C1CCCN(C(=O)Nc2ccccc2F)C1", + "O=C1NCc2cc(NC(=O)N3CCCC(F)C3)cnc21", + "O=C(O)C1(Cc2ccc(F)cc2)CCCCO1", + "O=C(O)C1(Cc2ccc(F)cc2)CCOCC1", + "CC(C)n1ncc2c(C(=O)O)cc(C3CC3)nc21", + "Cc1cc(C(=O)O)c2cnn(C3CCCC3)c2n1", + "CC(=O)Nc1ccc(C2=NNC(=O)C[C@H]2C)cc1", + "O=S(=O)(NC1CCCc2ccccc21)c1cn[nH]c1", + "Cc1nnc(CN(C)C(C(=O)O)c2ccccc2)s1", + "CC(=O)NC1=NN(C(C)=O)C(C)(c2ccccc2)S1", + "O=C1CCC(NC(=O)CCc2cccnc2)C(=O)N1", + "CC(NC(=O)CCc1nc2ccccc2[nH]1)C(=O)O", + "COc1cccc2c1CCC2NS(=O)(=O)c1cn[nH]c1", + "CCc1ccc(C(=O)NCCn2cnc(C(=O)O)c2)s1", + "Cc1oc(C)c(C(=O)Nc2cnn(CC(=O)O)c2)c1C", + "CC(=O)NC1CCN(C(=O)c2ccc(C(=O)O)nc2)C1", + "CC(C)C[C@H](NC(=O)c1cnc2sccn2c1=O)C(=O)O", + "CC(C)(C(=O)O)c1ccc(NS(=O)(=O)c2cnc[nH]2)cc1", + "CC1=NS(=O)(=O)NC(C)=C1CC(=O)Nc1cccc(O)c1", + "O=c1cnc2cc(S(=O)(=O)N3CCCC(O)C3)ccc2[nH]1", + "Cc1cc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)no1", + "Cc1cc(C(=O)NCC(C)(O)C(=O)O)c2c(C)noc2n1", + "CC(NC(=O)CC(=O)O)C(=O)Nc1ccccc1C(N)=O", + "COc1ccc(C(=O)O)c(NS(=O)(=O)c2cn(C)nc2C)c1", + "CC1CCCN1C(=O)c1ccc(-c2nn[nH]n2)cc1", + "Cc1noc(-c2ccc(NC(=O)N3CCCC3)cn2)n1", + "Cc1ccc(C(=O)N2CCOC(c3nn[nH]n3)C2)cc1", + "COc1ccc(C(=O)N2CCSCC2c2nn[nH]n2)cc1", + "CCCN(CC(=O)O)C(=O)c1ccc(-n2cnnn2)cc1", + "Cn1ncnc1C1COCCN1C(=O)c1ccc(=O)[nH]c1", + "NC(=O)c1nsc2c(=O)n(CC(=O)NC3CCCC3)cnc12", + "Cc1nc(-c2ccnc(NC(=O)CC3CSC3)c2)n[nH]1", + "Cc1cn2c(CN(C)C(=O)c3cn[nH]c3)c(C)nc2s1", + "C[C@H](c1ccccc1)N1C[C@H](C(=O)O)CC1=O", + "Cc1ccccc1N1CC(C(=O)O)CCC1=O", + "CCc1ccccc1N1CC(C(=O)O)CC1=O", + "CN1C(=O)CCC(C(=O)O)C1c1ccccc1", + "Cc1ccc(N2CCC(C(=O)O)C2=O)cc1C", + "Cc1ccc(NC(=O)C2CCC2)cc1C(=O)O", + "Cc1cccc(C(=O)NC2(C(=O)O)CCC2)c1", + "Cc1ccc(C(=O)O)cc1NC(=O)C1CCC1", + "C[C@@H](c1ccccc1)N1C[C@@H](C(=O)O)CC1=O", + "O=C(O)C(c1ccccc1)N1CCCCC1=O", + "CC(C)[C@@H](C(=O)O)N1Cc2ccccc2C1=O", + "Cc1cccc(C(=O)N2CCC[C@@H]2C(=O)O)c1", + "O=C(O)C1CCCN(C(=O)c2ccccc2)C1", + "CC(=O)N1CCc2ccccc2C1CC(=O)O", + "O=C(O)C1CCCCN1C(=O)c1ccccc1", + "CC(=O)NC1(C(=O)O)CCCc2ccccc21", + "CC(c1ccccc1)N1CC(C(=O)O)CC1=O", + "Cc1ccc(N2CC(C(=O)O)CC2=O)cc1C", + "O=C(O)C1CCN(C(=O)c2ccccc2)CC1", + "Cc1cccc(N2CC(C(=O)O)CC2=O)c1C", + "Cc1ccc(CN2CC(C(=O)O)CC2=O)cc1", + "CC(C)(NC(=O)C1CSc2ccccc21)C(=O)O", + "COc1ccccc1N1CC(C(=O)O)CCC1=O", + "COc1ccc(C)cc1N1CC(C(=O)O)CC1=O", + "C[C@H]1OCC(=O)N(Cc2ccccc2)[C@@H]1C(=O)O", + "COc1ccc(C2C(C(=O)O)CC(=O)N2C)cc1", + "COc1cccc(C2C(C(=O)O)CC(=O)N2C)c1", + "O=C(NS(=O)(=O)c1ccccc1)[C@@H]1C[C@H]2CC[C@@H]1O2", + "CC(C)(NC(=O)C1CSc2ccccc2O1)C(=O)O", + "COc1ccc(NC(=O)[C@@H]2CCCO2)c(C(=O)O)c1", + "O=C(O)CCC(=O)NC(Cc1ccccc1)C(=O)O", + "O=C(O)[C@@H]1C[C@H](O)CN1C(=O)OCc1ccccc1", + "O=C(O)C1CN(C(=O)OCc2ccccc2)CCO1", + "O=C(O)[C@H]1[C@@H](O)CCN1C(=O)OCc1ccccc1", + "O=C(O)C1C(O)CCN1C(=O)OCc1ccccc1", + "O=C(O)C1COCCN1C(=O)OCc1ccccc1", + "COC(=O)c1ccc(S(=O)(=O)CC(=O)NC2CC2)cc1", + "O=C(O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)O", + "O=C(O)CCC(NC(=O)OCc1ccccc1)C(=O)O", + "C[C@H]1CC[C@@H](C(=O)O)N1S(=O)(=O)c1ccc2c(c1)OCO2", + "Cc1nc(CNC(=O)NC(C)c2ccc(Br)cc2)n[nH]1", + "CC(C)(C)OC(=O)NC(C(=O)O)c1ccc(Br)cc1", + "CC(C)(C)OC(=O)N[C@H](C(=O)O)c1ccccc1Br", + "CS(=O)(=O)N1CCCC(C(=O)Nc2cc(Cl)cc(Cl)c2)C1", + "O=C(O)CN1CCC(NS(=O)(=O)c2cc(F)cc(Cl)c2)CC1", + "CCCN(C(=O)c1cc(Cl)c[nH]1)C1CC(=O)N(C)C1=O", + "CCCn1nnnc1NC(=O)COc1ccc(Cl)cc1C", + "COc1ccc(NC(=O)[C@H]2CC2(C)C)cc1Cl", + "O=C(O)c1ccc(OCCN2CCOCC2)c(Cl)c1", + "COC(C)(C)C(=O)Nc1ccc(OCC(=O)O)c(Cl)c1", + "COC(CS(=O)(=O)Nc1ccc(Cl)cc1C(=O)O)C1CC1", + "Cc1ccc(Cl)c(S(=O)(=O)NC2(CC(=O)O)CCOC2)c1", + "Cc1cc(F)c(S(=O)(=O)NC2CCCCNC2=O)cc1F", + "N#Cc1ccc(C(=O)NC2CCN(CC(F)F)CC2)[nH]1", + "O=C(Nc1ccc(C(F)(F)F)nc1)NC1(CO)CCCC1", + "CCCCn1nccc1NC(=O)Cn1ccc(C(F)(F)F)n1", + "COC(C(=O)NCc1cc(C(F)(F)F)nn1C)c1cnn(C)c1", + "CC(=O)NCC(=O)N1CCN(c2cc(C(F)(F)F)ncn2)CC1", + "COCC1CCN(S(=O)(=O)c2c(O)cccc2OC(F)(F)F)C1", + "Cc1nc(N2CCN(C(=O)CCC(F)(F)F)CC2)[nH]c(=O)c1F", + "O=C(O)C1CCCCN1Cc1ccc(F)cc1", + "COc1ccc(C(=O)NC(C)C(C)C(=O)O)c(F)c1", + "CC(C)(C)OC(=O)N[C@@H](C(=O)O)c1cccc(F)c1", + "Cc1ccc(F)cc1S(=O)(=O)N(CC(=O)O)CC1CC1", + "CCC1(O)CN(S(=O)(=O)c2cc(C(=O)O)cc(F)c2C)C1", + "COC1CCN(S(=O)(=O)c2ccc(C(=O)O)cc2F)CC1", + "O=C(O)C(NS(=O)(=O)CC1CCOC1)c1ccccc1F", + "COc1ccc(S(=O)(=O)N[C@H]2CC[C@@H](C(=O)O)C2)cc1F", + "Cc1nc2ccccc2n1C(C(=O)O)C(C)C", + "CCN1C(=O)CCC(C(=O)O)C1c1ccncc1", + "Cc1cccc(NC(=O)N2CCC[C@@H]2C(=O)O)c1", + "Cc1ccc(C(=O)NC2CCC(C(=O)O)C2)cn1", + "Cn1c(=O)sc2cc(S(=O)(=O)NC3CCCC3)ccc21", + "O=C(O)CC1COCCN1C(=O)Cc1ccncc1", + "O=C(O)c1cccc(CNC(=O)N2CCOCC2)c1", + "COC(=O)c1cnc(NC(=O)C(C)C2CC2)c(O)c1", + "COc1ccnc(C(=O)NC(CC2CC2)C(=O)O)c1", + "O=C(O)C1COCCN1C(=O)CCc1cccnc1", + "CC(C)(CC(N)=O)NC(=O)c1ccc(C(=O)O)cc1", + "O=C(O)c1ncoc1C1CCCN(C(=O)C2CC2)C1", + "Cn1ccc(C(=O)N2CCCC(C(=O)O)C2)cc1=O", + "Cn1ccc(C(=O)N2CCCCC2C(=O)O)cc1=O", + "Cn1ccc(C(=O)N2CCC(C(=O)O)CC2)cc1=O", + "NC(=O)CC[C@H](NC(=O)Cc1ccccc1)C(=O)O", + "O=C(O)C1CN(C(=O)OCc2ccccc2)CCN1", + "O=C(O)[C@@H]1CCCN(C(=O)OCc2ccccc2)N1", + "COC(=O)C1C/C(=N\\NS(=O)(=O)c2ccc(C)cc2)CS1", + "CC(=O)N1CCc2ccc(S(=O)(=O)N(C)CC(=O)O)cc21", + "CNC(=O)C1CCCN1S(=O)(=O)c1ccccc1C(=O)O", + "COC(=O)C(NC(=O)c1cccc(NC=O)c1O)C(C)O", + "CC(=O)N1CCCc2cc(S(=O)(=O)NOCC(=O)O)ccc21", + "COc1ccc(S(=O)(=O)NC2CC(=O)N(C)C2)cc1C(=O)O", + "NC(=O)C[C@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)O", + "C[C@]1(c2nc3c(C(N)=O)cccc3[nH]2)CCCN1", + "CCC(CO)NC(=O)c1ccc2c(N)ncnc2c1", + "COC(C)C(=O)NCc1ccnc(-n2ccnc2)c1", + "CC(C)c1cc(C(=O)Nc2ccnn2C)cc(=O)[nH]1", + "CC(O)CNC(=O)Cn1cc(-c2ccccc2)nn1", + "Cn1cnc(S(=O)(=O)N[C@@H]2Cc3ccccc3[C@H]2N)c1", + "CCc1cc(NCc2ccc(S(C)(=O)=O)nc2)ncn1", + "Cn1nccc1S(=O)(=O)N[C@@H]1Cc2ccccc2[C@H]1N", + "Cn1cc(-c2csc(NC(=O)C3CCOCC3)n2)cn1", + "Cc1csc(C(=O)NC(C)(Cn2cccn2)C(N)=O)c1", + "Cc1cc(C(=O)N2CCC(S(N)(=O)=O)C2)c2[nH]ncc2c1", + "Cc1nn(C)c(C)c1C(=O)NCCc1nc(C(=O)O)cs1", + "CCn1ncc(C(=O)Nc2ccc(S(N)(=O)=O)cc2)c1C", + "Cc1noc(C)c1S(=O)(=O)NC1CN(c2ccccn2)C1", + "Cc1cc2ncc(C(=O)NCC(C)(O)C(=O)O)c(C)n2n1", + "CCCn1nc(C(=O)NC2CCC(=O)NC2=O)ccc1=O", + "NCC(=O)N1CCC[C@H]1C(=O)Nc1ccc([N+](=O)[O-])cc1", + "COc1cc(NC(=O)CSc2cn[nH]n2)cc(OC)c1OC", + "COCc1nnc(NC(=O)Cn2cc(OC)c(=O)cc2C)s1", + "CC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1cnc2c(=O)nc[nH]c21", + "COCCn1nnc2c1CCN(S(=O)(=O)c1cc(C(=O)O)cs1)C2", + "CS(=O)(=O)NC(=O)CCNC(=O)CCc1nc(-c2ccsc2)no1", + "COc1ccc(NC(C)=O)cc1NC(=O)CCn1cnnn1", + "O=C(O)C1(Cc2ccccc2)CCOCC1", + "Cc1ccccc1C1(C(=O)O)CCOCC1", + "COc1cc(O)c(CCO)c2c1C(=O)C[C@@H](C)O2", + "O=C(O)c1ccc(OC2OC(CO)C(O)C(O)C2O)cc1", + "O=C(OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1", + "O=C(O)c1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O", + "O=C(O[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1", + "Cc1cc(C(=O)NCC(O)CN2CCCC2=O)oc1Br", + "S=C(NCCN1CCOCC1)Nc1ccc(Cl)c(Cl)c1", + "CC(C)CC(CO)NC(=O)c1cc(Cl)cc(Cl)c1", + "Cc1cc(Cl)c(Cl)cc1S(=O)(=O)NC1CCCCC1", + "O=S(=O)(Cc1ccc(F)c(Cl)c1)NC1CCCOCC1", + "CC1(CNS(=O)(=O)c2ccc(F)c(Cl)c2)CCOCC1", + "O=S(=O)(NN=C1CCCCCC1)c1ccc(Cl)cc1", + "CCOC1CCCN(c2ncc(C(=O)O)cc2Cl)C1", + "CS(=O)(=O)N1CCCC(NC(=O)c2cccc(Cl)c2)C1", + "CC1(C)CCCC1C(=O)NS(=O)(=O)c1cncc(Cl)c1", + "COC(=O)N1CCC(CNC(=O)c2ccc(Cl)s2)CC1", + "CS(=O)(=O)N1CCCN(S(=O)(=O)c2cc(Cl)cc(C(=O)O)c2)CC1", + "Cc1nc(C)n(C(C)CNS(=O)(=O)c2ccc(Cl)cc2)n1", + "Fc1cc(F)cc(NC(=S)NCCN2CCOCC2)c1", + "Cc1cc(S(=O)(=O)NC(=O)C2CCCC(F)(F)C2)c(C)o1", + "CCC1(CNC(=O)Cc2nc(C(F)(F)F)cs2)CCC1", + "Cc1nccc(NC(=O)N2CCCC(O)(C(F)(F)F)CC2)n1", + "C[C@@H]1COCCN1C1=CC(=O)N2CC[C@@H](C(F)(F)F)N=C2N1", + "CCS(=O)(=O)NC1CCN(C(=O)c2ccc(F)cc2)C1", + "CS(=O)(=O)Nc1ccc(F)cc1C(=O)NC1CCOCC1", + "CCC1(C(=O)O)CCN(S(=O)(=O)c2cncc(F)c2)CC1", + "Cc1cc(C(=O)O)c2c(C)nn(C(C)(C)C)c2n1", + "Cc1nc2c(c(C)nn2C)c(C)c1CCC(=O)O", + "CC(C)c1cc(C(=O)O)c2cnn(C(C)C)c2n1", + "CC(=O)c1sc2nsc(SCCN3CCOCC3)c2c1N", + "O=C(O)c1cc(C2CCN(C(=O)C3CC3)CC2)[nH]n1", + "Cc1ccc(C(=O)N2CCCC(C)(C(=O)O)C2)nn1", + "COc1ncc(NC(=O)[C@H]2CC2(C)C)cc1C(N)=O", + "Cn1nccc1C1C(C(=O)O)CCC(=O)N1C1CC1", + "Cn1cncc1[C@@H]1[C@@H](C(=O)O)CCC(=O)N1C1CC1", + "Cc1c([C@@H]2[C@@H](C(=O)O)CC(=O)N2C2CC2)cnn1C", + "O=C(N[C@H](C(=O)O)C1CCCCC1)c1cnccn1", + "COc1cc(C)c(S(=O)(=O)Nc2cn[nH]c2C)cc1C", + "O=C(Nc1nc2c(s1)CN(S(=O)(=O)C1CC1)CC2)C1CC1", + "Cc1ccc(C)n1-c1sccc1C(=O)NCCS(N)(=O)=O", + "CCSC1=NCCN1S(=O)(=O)c1ccc(NC(C)=O)cc1", + "COCc1nnc(NS(=O)(=O)c2c(C)cc(C)cc2C)s1", + "CNS(=O)(=O)c1ccc(C(=O)N2CCOCC23CC3)cn1", + "CC(NS(=O)(=O)c1ccc2c(cnn2C(C)C)c1)C(=O)O", + "CC(C)CNS(=O)(=O)c1ccc(-c2nnc(C3CC3)o2)o1", + "Cc1[nH]nc(-c2ccc(S(=O)(=O)N3CCOCC3)o2)c1C", + "CCN1C=C(C(=O)OCc2c(C)noc2C)C(C)=NS1(=O)=O", + "OC1(CNc2ncnc3sccc23)CCCCC1", + "C[C@H]1NCCC[C@H]1NC(=O)c1cnc2nccn2c1", + "CC(CN)C(=O)Nc1cccc(Cn2cncn2)c1", + "Cc1noc([C@H]2C[C@H](CNc3cnccn3)[C@H](O)C2)n1", + "O=c1[nH]c(N2CCC3(CCCOC3)C2)nc2[nH]ncc12", + "N#CN1CC[C@H](C(=O)Nc2ncc(N3CCOCC3)s2)C1", + "CS(=O)(=O)NCCn1nc(-c2cnccn2)cc1C1CC1", + "CCOc1ccc(NC(=O)C(C)Sc2nnnn2C)cc1", + "C[C@H](N)C(=O)N[C@@]1(C(=O)O)C[C@@H](Sc2ncn[nH]2)[C@H]2[C@H](C(=O)O)[C@H]21", + "C=CCn1c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2[nH]c(N)nc(=O)c21", + "CC(C)(C)c1nsc(NC(=O)NCc2cccnc2)n1", + "CN1CCC(Oc2ccc(C(=O)O)cc2)CC1", + "CC(C)(C)C(=O)NCc1ccc(C(=O)O)cc1", + "CC(C)C1CCc2[nH]c(=O)c(C(=O)O)cc2C1", + "CC(C)(C)CNC(=O)c1ccc(C(=O)O)cc1", + "CC(C)CC(NC(=O)c1ccccc1)C(=O)O", + "O=C(O)CCNC(=O)c1cc2c(s1)CCCCC2", + "Cc1cc(C(=O)N(CC(=O)O)CC2CC2)c(C)s1", + "O=C(O)CC1CCN(C(=O)Cc2cccs2)CC1", + "CSCCC(NC(=O)c1ccc(C)cc1)C(=O)O", + "CCSCCC(NC(=O)c1ccccc1)C(=O)O", + "COCC(C)(C)NC(=O)c1ccc(C(=O)O)cc1", + "Cc1cc(C)c(C(=O)N2CCCCC2C(=O)O)o1", + "Cc1cc(C)c(C(=O)N2CCC(C)(C(=O)O)C2)o1", + "Cc1cc(C)c(C(=O)N2CCCC[C@@H]2C(=O)O)o1", + "C=CCc1cc(OC)c(O)c(C(=O)NCCO)c1", + "CC(C)(C)OC(=O)N[C@H](C(=O)O)c1ccccc1", + "Cc1cccc(NC(=O)OC(C)(C)C)c1C(=O)O", + "CC(C)(C)C(=O)N[C@@H](C(=O)O)c1ccc(O)cc1", + "COc1cc2c(cc1OC)C(CC(=O)O)NCC2", + "O=C(O)CC1CCCN(S(=O)(=O)c2ccccc2)C1", + "C[C@@H](C(=O)O)N(C)S(=O)(=O)c1ccc2c(c1)CCC2", + "CC(C(=O)N[C@H]1c2ccccc2C[C@H]1O)S(C)(=O)=O", + "COCc1csc(C(=O)N2CCC(C(=O)O)CC2)c1", + "O=C(O)c1cccc(CCNS(=O)(=O)CC2CC2)c1", + "C=CCC(NS(=O)(=O)c1ccccc1CC)C(=O)O", + "CN(Cc1ccc(C(=O)O)cc1)S(=O)(=O)CC1CC1", + "COc1ccccc1S(=O)(=O)NC(=O)[C@H]1CC1(C)C", + "COCc1ccsc1C(=O)N1CCCC(C(=O)O)C1", + "Cc1ccc(C(=O)O)cc1S(=O)(=O)N1CCCCC1", + "Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)O", + "CC1CCN(S(=O)(=O)c2ccc(C(=O)O)cc2)CC1", + "Cc1ccc(S(=O)(=O)N2CCCCC2C(=O)O)cc1", + "CC1CCCCN1S(=O)(=O)c1ccccc1C(=O)O", + "Cc1ccc(S(=O)(=O)N2CCCC(C(=O)O)C2)cc1", + "CC1CCCN(S(=O)(=O)c2ccc(C(=O)O)cc2)C1", + "O=C(O)c1ccc(S(=O)(=O)NC2CCCCC2)cc1", + "COc1ccc(C(=O)NC(CCSC)C(=O)O)cc1", + "O=C(O)c1cccc(S(=O)(=O)N2CCCCCC2)c1", + "CC(C)(C)OC(=O)N[C@H](C(=O)O)c1ccc(O)cc1", + "CC(C)(C)OC(=O)NC(C(=O)O)c1ccc(O)cc1", + "CC(C1CC1)N(C1CC1)S(=O)(=O)c1occc1C(=O)O", + "Cc1c(C(=O)O)cccc1S(=O)(=O)N1CCOC(C)C1", + "O=C(O)c1cccc(CNS(=O)(=O)CC2CCCO2)c1", + "O=C(O)c1ccc(S(=O)(=O)NCC2CCOCC2)cc1", + "CC1(NS(=O)(=O)c2ccc(OCC(=O)O)cc2)CCOC1", + "O=S(=O)(NC1CCCN(c2ccncc2Cl)C1)C1CC1", + "C[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@H](O)[C@@H]1O", + "CCN(CC(C)(C)O)C(=O)c1cc(Cl)ccc1O", + "CCOc1cc(S(=O)(=O)NC2CCCC2)ccc1Cl", + "CC(C)c1ccc(Cl)c(S(=O)(=O)N(C)C(C)C(=O)O)c1", + "COc1ccc(S(=O)(=O)NCCC(O)C2CC2)cc1Cl", + "COc1ccc(Cl)c(S(=O)(=O)NCC(C(=O)O)C(C)C)c1", + "COCc1ncc(C(=O)NCC2(O)CCC(F)(F)CC2)s1", + "CC(NC(=O)c1cn(CC(=O)O)nn1)C1CCC(F)(F)CC1", + "Cc1nnc(N2CC(NC(=O)C3CCC(F)(F)CC3)C2)s1", + "COCC1(C(=O)Nc2c(C)c(C(F)(F)F)nn2C)CCC1", + "CCC(CC(F)(F)F)C(=O)Nc1ccc(S(=O)(=O)N(C)C)cn1", + "CC(C)(C)NC(=O)C1CCN(c2nc(C(F)(F)F)cs2)C1", + "O=C(O)CN(C(=O)C1CCCC(C(F)(F)F)C1)C1CC1", + "COc1ccc(F)cc1S(=O)(=O)NCC1(O)CCCC1", + "O=S(=O)(Cc1cccc(F)c1)NCC1(O)CCOCC1", + "Cn1ncc(I)c1C(=O)NCc1cc(C(C)(C)C)n[nH]1", + "Cc1cncc(C(=O)N[C@H](CC(C)C)C(=O)O)c1", + "Cc1cc(C(=O)NCCCCC(N)=O)ccc1O", + "Cc1cccnc1C(=O)N[C@@H](CC(C)C)C(=O)O", + "Cc1ccc(C(=O)O)cc1NC(=O)NC(C)(C)C", + "CC(NC(=O)C1(S(C)(=O)=O)CCC1)c1cccnc1", + "CCc1nc(C)c(C(=O)N2CCC(C)(C(=O)O)C2)s1", + "COCC(C)(CC(=O)O)NC(=O)c1cccc(C)n1", + "COc1ccc(O)c(C(=O)NCC2CNCCO2)c1", + "CC(C)(C)OC(=O)NC(Cc1ccncc1)C(=O)O", + "O=C(NCCc1ccc(O)cc1)NC1CCS(=O)(=O)C1", + "Cc1nscc1C(=O)N(CCC(=O)O)CC1CCCO1", + "CS(=O)(=O)Nc1ccc(C(=O)NCC2(O)CCC2)cc1", + "O=C(O)C1CCC(CNS(=O)(=O)c2cccnc2)CC1", + "CC(CNC(=O)c1cccc(S(=O)(=O)N(C)C)c1)C(=O)O", + "Cn1cc(C(=O)NS(=O)(=O)CC2CCCCO2)ccc1=O", + "CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1OC1CCCCC1", + "CCOC(=O)c1ccc(NS(=O)(=O)N2CCOCC2)cc1", + "COc1cn(CC(=O)NC2CCS(=O)(=O)C2)c(C)cc1=O", + "COc1ccc(S(=O)(=O)NCC(=O)NC2CC2)cc1OC", + "CSCC[C@H](NS(=O)(=O)c1ccc(NC(C)=O)cc1)C(=O)O", + "Cc1ccc(S(=O)(=O)NNC(=O)CC2CCS(=O)(=O)C2)cc1", + "CC(Cn1cccn1)(NC(=O)C1CC=CC1)C(N)=O", + "CCN(C(C)=O)c1ccc(NC(=O)NC2CC2)cn1", + "O=C(Nc1cccnc1N1CCOCC1)NC1CC1", + "Cc1ncc(C(=O)NC2(CC(N)=O)CCC2)c(C)n1", + "Cc1oc(C(C)C)cc1C(=O)N(C)Cc1ncn[nH]1", + "CCCC(N)C(=O)N(C)Cc1nc(=O)c2sccc2[nH]1", + "CCc1onc(C)c1NC(=O)NC(C)c1ncc(C)s1", + "NS(=O)(=O)NCC1CCCN(c2nc3ccccc3s2)C1", + "O=C1CC(C(=O)Nc2cnn(CC3CCCO3)c2)CN1", + "CN(CC1CCOC1)C(=O)Nc1cccc(C(N)=O)n1", + "CCNC(=O)N1CCN(C(=O)c2cncc(O)c2)CC1", + "Cn1ncc(CNC(=O)C2(C(=O)O)CC3(CCC3)C2)n1", + "NC(N)=NCCC[C@H](NC(=O)c1ccccc1)C(=O)O", + "COc1ccc(NC(=O)NCC(=O)N2CCOCC2)cn1", + "CC(Nc1ncnc2ccsc12)C(=O)NC(C)(C)C", + "COCc1nc(C)cc(N2CC(c3n[nH]c(C)n3)C2)n1", + "Cc1nnc(NC(=O)CN2CCC3(CC2)NC(=O)N(C)C3=O)s1", + "CCCSCc1nnc2sc(-c3cc(C(C)C)[nH]n3)nn12", + "CCCC(=O)c1c(OC)cc(O)c(CC)c1O", + "CCCCCCOC(=O)c1cc(O)c(O)c(O)c1", + "CCCC(=O)c1c(OC)cc(O)c(CCO)c1O", + "COC1(CNC(=O)c2ccc(Br)o2)CCN(S(C)(=O)=O)CC1", + "Cc1ccc(Cl)cc1NS(=O)(=O)N1CCC(C)CC1", + "Cc1ccc(Cl)cc1NS(=O)(=O)N1CCCCCC1", + "COc1cc(NC(=S)NCC(C)C)c(OC)cc1Cl", + "O=C(NCCN1CCNCC1)Nc1ccc(Cl)cc1", + "Cc1nn(C)c(S(=O)(=O)N2CCCC(CC(=O)O)C2)c1C(F)F", + "Cc1nn(CC(F)(F)F)cc1C(=O)N1CCCC(CS(N)(=O)=O)C1", + "Cc1ccc(S(=O)(=O)N2CCCC(NS(C)(=O)=O)C2)cc1F", + "Cc1sc(NC(=S)NC(=O)CC(C)C)c(C(N)=O)c1C", + "CC1(C)CC(C(=O)N[C@H](Cc2cnc[nH]2)C(=O)O)C1", + "CCC1CC(C(=O)Nc2c[nH]c(C(N)=O)c2)CCO1", + "CCOC(=O)c1[nH]nc(NC(=O)C(C)C2CC2)c1C", + "COc1ccc(NC(=O)NCC2CCCO2)c(C)n1", + "CN(CC1(O)CCCC1)C(=O)c1cc(C(N)=O)c[nH]1", + "CC(C)c1ncncc1C(=O)NCC(C)(C)C(=O)O", + "Cn1cc(C2C(C(=O)O)CC(=O)N2C(C)(C)C)cn1", + "O=C(CCCCCCC(=O)Nc1cccnc1)NO", + "CCNC(=O)CC1CCCCN1C(=O)c1csc(=O)[nH]1", + "Cc1nn(C)c(C)c1S(=O)(=O)NCC(C)(O)c1cccs1", + "Cc1n[nH]c(C)c1CC(=O)N1CCOC(CC(=O)O)C1", + "Cn1nc(C2CC2)cc1S(=O)(=O)N1CCC[C@@]1(C)C(=O)O", + "CC(C)(C)CC(O)CNc1ncnc2ccsc12", + "CCSC1CCCC(NC(=O)c2cncnc2)C1", + "CC(N=C(NC#N)Nc1ccncc1)C(C)(C)C", + "CCc1cc(CNS(=O)(=O)c2cn3c(n2)CCCC3)[nH]n1", + "COCc1nc(NC(=O)C(CCSC)n2cccc2)n[nH]1", + "CNS(=O)(=O)N1CCN(C(=O)c2ccnc(C3CC3)n2)CC1", + "CCn1nccc1NS(=O)(=O)c1cnn2c1OCC(C)(C)C2", + "CSC[C@H]1CN(Cc2c[nH]c3c(N)ncnc23)C[C@@H]1O", + "O=C(O)[C@H]1[C@@H]2CC[C@@H](C2)[C@H]1NC(=O)[C@@H]1CCCO1", + "CC(C)(C)OC(=O)N[C@H]1[C@@H](C(=O)O)[C@@H]2C=C[C@H]1C2", + "CCN(CCC(=O)O)S(=O)(=O)c1ccc(C)c(C)c1", + "CCCN(CCC)S(=O)(=O)c1ccc(C(=O)O)cc1", + "COC(O)(CC(C)C)C1Oc2cc(C)[nH]c(=O)c2O1", + "Cc1cc(S(=O)(=O)N2CCC(OCC(=O)O)CC2)c(C)s1", + "CSCC1CCC(C(=O)O)(n2cc(C)cn2)CC1", + "Cc1noc(C)c1C(=O)NCC1(CO)CCCC1", + "Cc1noc(C)c1CC(=O)NC1(CO)CCCC1", + "Cc1ccc(CC(C)NC(=O)N2CCS(=O)(=O)CC2)s1", + "Cc1cc(S(N)(=O)=O)sc1C(=O)N(C)CC1CCCOC1", + "Cc1nc(S(=O)(=O)NC(=O)CCC2CCOCC2)sc1C", + "Cc1cc(C)c(S(=O)(=O)N2CCN(CCC(=O)O)CC2)s1", + "COc1cc(C(=O)NC(CCO)C2CCOCC2)on1", + "CCC1(NC(=O)c2cc(S(N)(=O)=O)c(C)o2)CCOCC1", + "COC1(CNC(=O)c2ccoc2)CCN(S(C)(=O)=O)CC1", + "COC1CC(NS(=O)(=O)c2cccc(S(N)(=O)=O)c2)C1(C)C", + "Cc1ncc(S(=O)(=O)N2CCC(O)(C(C)(C)C(=O)O)CC2)s1", + "CCCCNC(=O)NS(=O)(=O)c1ccc(C(=O)OC(C)C)o1", + "COC1(C)CCCN(C(=O)Nc2ccnnc2C)C1", + "CC(C)(C)c1ncc(NC(=O)N2CCOCC2)cn1", + "Cn1cc(CC(=O)NC2(C(N)=O)CCCCC2)cn1", + "CC(C)Cn1cc(NC(=O)C2CCNC(=O)C2)cn1", + "Cc1nccc(NC(=O)NC(C)C2CCOCC2)n1", + "CC(C)(C)c1nsc(NC(=O)N[C@@H]2C=C[C@H](CO)C2)n1", + "CSc1nccc(N2CCCC(NS(=O)(=O)C3CC3)C2)n1", + "O=C(O)CCC1CCCN(C(=O)CCn2cncn2)C1", + "COc1nccc(NC(=O)NC2CCOC(C)(C)C2)n1", + "O=C(NS(=O)(=O)C1CCCCC1)c1cn(CC2CC2)nn1", + "CN1CCN(CC(=O)Nc2ccc(S(N)(=O)=O)cc2)CC1", + "CCC(C)NS(=O)(=O)c1c(C)[nH]c(C)c1-c1nnc(C)o1", + "CCS(=O)(=O)N1CC2CN(c3cc(=O)n(C)c(=O)[nH]3)CC2C1", + "CCn1nc(C)c(S(=O)(=O)Nc2cnc(N(C)C)nc2)c1C", + "O=C(CS(=O)(=O)C1CCCC1)NC1CCC(F)(F)CC1", + "CCN(CCO)c1cc(C(C)(C)C)nc(C(=O)O)n1", + "CCC1CCc2nc(NC(=O)CN(C)S(C)(=O)=O)sc2C1", + "COCC(=O)NCCCN1C(=O)NC2(CCCC2)C1=O", + "O=S(=O)(NC1CCC(O)CC1)c1cnn(C2CCOC2)c1", + "CCCS(=O)(=O)N1CCCC(c2nc(C(=O)O)c(C)[nH]2)C1", + "CCN(C1CCCCC1)S(=O)(=O)c1cc(C(=O)OC)n[nH]1", + "CC(C)c1nc(S(=O)(=O)NC(=O)[C@H]2OCC[C@H]2C)cn1C", + "CC(C)(C)n1cc(C(=O)NS(=O)(=O)C2CCCOC2)cn1", + "CC1CCC(O)(c2nc(CS(=O)(=O)NC3CC3)no2)CC1", + "Cc1noc(C)c1S(=O)(=O)NC1CN(C2CCOCC2)C1", + "CC(C)(C)S(=O)(=O)CC(=O)N1CCCC(c2n[nH]c(=O)o2)C1", + "CCNC(=O)N1C[C@@H](c2n[nH]c(C)n2)[C@H](C2CC2)C1", + "COc1ncnc(N(C)C)c1NC(=O)NC1(C)CCOC1", + "CCCc1[nH]nc(C(=O)N2CC(CN)CC2C)c1[N+](=O)[O-]", + "COCCN1CN(C(=O)Nc2nnc(C(C)(C)C)s2)CC1=O", + "CNC(=O)NC(=O)CSc1nnc(CN2CCC(C)CC2)o1", + "O=C(NNC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O)[C@@H]1CCCNC1", + "O=C(O)C1CCC(NC(=O)C2CCCC2)CC1", + "CCC/C=C/C=C/CC(CC(=O)O)NC(C)=O", + "CC1CCCN(C(=O)C2CCCOC2)C1C(=O)O", + "O=C(O)CC1CCN(C(=O)CC2CCCO2)CC1", + "O=C(O)C1CCCC(C(=O)NCC2(CO)CC2)C1", + "CC(C)(C)OC(=O)N1CC2CCC(C(=O)O)(C2)C1", + "CC(C)(C)OC(=O)N1CC(C2CC(C(=O)O)C2)C1", + "CC(C)(C)OC(=O)N1CCC2(CC1)CC2C(=O)O", + "C=CC[C@@]1(C(=O)O)CCCN1C(=O)OC(C)(C)C", + "CC(C)(C)OC(=O)N1C[C@H]2CCC[C@@]2(C(=O)O)C1", + "CC(C)(C)OC(=O)N1C2CCC1CC(C(=O)O)C2", + "CC(C)(C)OC(=O)N1CC2CCCC2(C(=O)O)C1", + "CC(C)(C)OC(=O)N1[C@H](C(=O)O)C[C@@H]2CCC[C@@H]21", + "CC(C)(C)OC(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)O)C2(C)C", + "CC(C)(C)OC(=O)N1CCC2(CC2)C[C@H]1C(=O)O", + "CC(C)(C)OC(=O)N1CC2CCC(C1)C2C(=O)O", + "CC(C)(C)OC(=O)N1[C@H]2CC[C@H]([C@H](O)C2)[C@H]1C(=O)O", + "CCN(CC(O)CS(=O)(=O)O)c1cc(OC)cc(OC)c1", + "CC(C)C(=O)N1CCCN(C(=O)NC(C)C(F)(F)F)CC1", + "O=C(O)CCC1CCN(C(=O)NC2CCCC2)C1", + "CC1CCCC(O)(CNC(=O)C2CCC(=O)N2)C1", + "CN(C(=O)N1CCCC(C(=O)O)C1)C1CCOCC1", + "CC(=O)N1CCCCC1C(=O)NCC1(S(C)(=O)=O)CC1", + "O=C(CC1CCS(=O)(=O)C1)NNC(=O)C1CCCCC1", + "CC(C)c1cc(NC(=O)C2(C)CCCNC2)n[nH]1", + "CC(C)CC(O)CNC(=O)Cn1cc(C2CC2)nn1", + "CC(C)(C)C1CCC(CC(=O)O)(n2cnnn2)CC1", + "CN/C(=C\\[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1", + "Cn1cc(S(=O)(=O)NCC2(N3CCOCC3)CCC2)cn1", + "CCOCCNS(=O)(=O)c1cccc(N(C)CC(=O)NC)n1", + "CN(CC(=O)Nc1cnn(CC2CCOCC2)c1)S(C)(=O)=O", + "[N-]=[N+]=NCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21", + "C[C@@H](O)[C@H](N)c1nnc([C@H](CCC(N)=O)NC(=O)N[C@@H](CO)C(=O)O)o1", + "CCCNc1nc(SCCC)nc2c1cnn2CCN", + "C=C(CC(=O)OCCCCCCCC)C(=O)O", + "CCCC1CC2=C(C(OC)O1)C(O)C(O)C(O)C2O", + "COC(C)CCC(=O)N1CCCC(C)(C(=O)O)C1", + "CC(C)(C)OC(=O)N1CCCC(CCC(=O)O)C1", + "CC(C)(C)OC(=O)N[C@H](CC1CCCC1)C(=O)O", + "CC(C(=O)O)C1CCN(C(=O)OC(C)(C)C)CC1", + "C[C@H]1CN(S(=O)(=O)CC2CCCCC2)C[C@@H]1C(=O)O", + "CC(C)(C)OC(=O)C[C@@H](NC(=O)OC(C)(C)C)C(=O)O", + "CC(C)(C)OC(=O)N[C@H](CC(=O)O)C(=O)OC(C)(C)C", + "CC(C)(C(=O)O)C1(O)CCN(S(=O)(=O)C2CCOC2)CC1", + "O=C1CC(CNS(=O)(=O)CCC2CCCCC2)CN1", + "CSCC[C@H](NC(=O)N1CC(C)CC(C)C1)C(=O)O", + "CC(C)(C)OC(=O)N1CCC(C[C@@H](N)C(=O)O)CC1", + "COCC1(C(=O)N2C[C@H](CS(N)(=O)=O)[C@@H](C)C2)CCC1", + "CC1CC(C(=O)NC2CCCN(S(C)(=O)=O)C2)CCO1", + "CC(C)C[C@H](NC(=O)[C@@H]1CCCN1)C(=O)NCC(N)=O", + "O=C(O)CCCCCCCCCCCC(=O)O", + "CCCCCCCCOC(=O)[C@H](O)CCC(=O)O", + "CCCCCCCCOC(=O)[C@@H](O)CCC(=O)O", + "CC(O)CCCCCCC(CCC(=O)O)C(=O)O", + "CCCCCCCCC(C(=O)O)C(O)CC(=O)O", + "O=C(O)COCCCCCCCCCOCC(=O)O", + "CC1(C)COCCN1CCNC(=O)N1CCS(=O)(=O)CC1", + "NS(=O)(=O)N1CCC(C(=O)NC2CCC(CO)CC2)CC1", + "CCCCS(=O)(=O)NCCNc1cc(NCC)nc(C)n1", + "O=C(CCCCCCCC(=O)NCCO)NCCO", + "O=[N+]([O-])c1cc(C(F)(F)F)c(Cl)c([N+](=O)[O-])c1Nc1ncc(C(F)(F)F)cc1Cl", + "N#Cc1c(C(F)(F)F)c([N+](=O)[O-])c(-c2cccc([N+](=O)[O-])c2)[nH]c1=O", + "O=C(Nc1cc(Cl)cc(Cl)c1O)c1c(O)c(Cl)cc(Cl)c1Cl", + "O=C(O)c1sc2c(ccc3ccccc32)c1Br", + "FC(F)(F)c1cc(-c2cncc(-c3nn[nH]n3)c2)ccc1Cl", + "O=C(Nc1nccs1)c1c(O)c2cc(Cl)ccc2oc1=O", + "O=C(O)c1ccc(F)c(F)c1Nc1ccc(I)cc1F", + "O=C(Nc1ccc(-c2ccccc2C(F)(F)F)s1)C(F)(F)F", + "Clc1ccc2nc(-c3cccc(Br)c3)[nH]c2c1", + "N#Cc1cc(Br)cc(S(=O)(=O)NC(=O)Cc2ccc(Cl)s2)c1", + "N#Cc1ccc(/C=N/NC(=O)c2ccc(Br)o2)cc1", + "O=c1[nH]cccc1-c1nc(-c2ccccc2Br)no1", + "Oc1ccc(-c2nc3cc(O)cc(Br)c3o2)cc1", + "N#C/C(=C\\c1ccc[nH]1)c1ccc(Cl)c(Cl)c1", + "CSc1cc(-c2ccc(Cl)cc2Cl)[nH]c(=O)c1C#N", + "O=C1CN=C(c2ccccc2Cl)c2cc(Cl)sc2N1", + "O=C(Nc1ccc(Cl)c(Cl)c1)Nc1ccc2nnsc2c1", + "O=C(O)COc1ccc(C(=O)c2cccs2)c(Cl)c1Cl", + "O=[N+]([O-])c1ccc2nc(-c3ccc(Cl)cc3)[nH]c2c1", + "O=S(=O)(Nc1cc(-c2ccoc2)no1)c1ccc(F)cc1F", + "O=C(O)c1cc(-c2ccc(F)cc2F)ccc1O", + "O=c1cc(O)[nH]c2nc(Nc3cccc(C(F)(F)F)c3)sc12", + "O=C(Nc1nc(-c2ccc(F)cc2)ns1)c1ccn(C(F)F)n1", + "Cc1nnc2sc(=C(O)c3ccc(F)cc3)c(=O)n2c1=O", + "O=C(O)c1c[nH]c2c(ccc3cccnc32)c1=O", + "O=C1Nc2ccc3ncsc3c2/C1=C/c1cnc[nH]1", + "N#Cc1cc(-c2n[nH]c(-c3ccncc3)n2)ccn1", + "O=c1oc2cc(O)ccc2c2ccccc12", + "O=c1oc2cc(O)ccc2c2cc(O)c(O)cc12", + "O=c1c2cc(O)ccc2oc2cc(O)cc(O)c12", + "O=C1CC(C(=O)O)c2c1oc(=O)c1cc(O)c(O)c(O)c21", + "O=C(Nc1ccc(Cl)cc1)c1cc(Br)ccc1O", + "O=C1CCC(N2C(=O)c3ccc(Br)cc3C2=O)C(=O)N1", + "O=C1CN(/N=C/c2ncc(-c3ccc(Br)cc3)o2)C(=O)N1", + "Brc1ccc(Nc2nnc(-c3ccncc3)s2)cc1", + "Cn1cc(-c2noc(-c3cc(Br)cc4[nH]c(=O)[nH]c34)n2)cn1", + "O=C(Nc1ncc(Cl)cc1Cl)c1oc(C2CC2)nc1C(F)F", + "Cn1c(=O)c(C#N)cn(Cc2ccc(Cl)c(Cl)c2)c1=O", + "O=S(=O)(Nc1nc2cc(Cl)c(Cl)cc2[nH]1)c1ccccc1", + "Cc1nnc2ccc(C(=O)Nc3cccc(Cl)c3Cl)nn12", + "O=C(NCc1ccc(Cl)cc1Cl)c1ccc2nncn2n1", + "Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Nn1cnnc1", + "CC(=O)c1ccc(NC(=O)c2cc(Cl)sc2Cl)cc1", + "O=C(O)c1cccnc1SCc1ccc(Cl)cc1Cl", + "O=C(Nc1ccc(Cl)cc1)Nc1ccc(Cl)c(Cl)c1", + "Cc1nnc2ccc(C(=O)Nc3ccc(Cl)c(F)c3)nn12", + "O=C(Nc1ccccc1)c1cc([N+](=O)[O-])ccc1Cl", + "O=C(Cc1ccc(Cl)s1)Nc1nc2ccccc2s1", + "Cc1cc(Cl)cc2sc(NC(=O)c3cccs3)nc12", + "CSc1nc2scc(-c3ccc(Cl)cc3)c2c(=O)[nH]1", + "Cc1cc2sc(NC(=O)c3cccs3)nc2cc1Cl", + "O=C(Nc1ccc2[nH]c(=O)[nH]c2c1)c1ccncc1Cl", + "O=C(Cn1ccs/c1=N\\C(=O)C(F)(F)F)c1ccccc1", + "O=S(=O)(NCc1ccco1)c1ccc(-c2cc(C(F)(F)F)on2)o1", + "O=C(Cc1cccs1)Nc1cnc2cc(C(F)(F)F)nn2c1", + "Cn1nc(C(F)F)c(C(=O)O)c1Oc1cccc(C(F)(F)F)c1", + "O=S(=O)(Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)c1cccs1", + "Cc1cc(-c2nnc3sc(-c4cccc(F)c4)nn23)n[nH]1", + "O=C(O)c1cccnc1-n1cnc2ccccc21", + "O=C(O)c1ccc(-n2cnc3ccccc32)nc1", + "O=C(CSc1ncnc2nc[nH]c12)Nc1cccc2nsnc12", + "O=c1c2ccccc2[nH]c2ccccc12", + "N#Cc1cc(Br)cc(S(=O)(=O)NC(=O)Cc2ccn(CC(F)(F)F)n2)c1", + "O=C(N/N=C/c1ccc2c(c1)OCO2)c1cncc(Br)c1", + "O=C(CS(=O)(=O)c1ccc(Br)cc1)Nc1cccc2nsnc12", + "Brc1ccc(-c2nnc(Nc3ccccc3)s2)cc1", + "O=C(Nc1cccc(Br)c1)c1ccc(-n2ccnc2)nn1", + "COc1cc(-c2nc3ccccc3s2)cc(Br)c1O", + "O=C(Nc1cccc(Br)c1)c1ccc2c(c1)OCO2", + "Cc1sc(NC(=O)c2ccc(Cl)cc2Cl)c(C#N)c1C", + "C/C(=N/Nc1c(Cl)cc(Cl)cc1Cl)c1cc(Cl)ccc1O", + "Cc1ccn2c(NC(=O)c3cc(F)ccc3Cl)nnc2c1", + "Cc1[nH]nc2c1NC(=O)C(C#N)C2c1c(F)cccc1Cl", + "O=C(NNc1nc(-c2ccc(Cl)cc2)cs1)c1ccco1", + "COc1ccc2nc(NC(=O)c3cccnc3Cl)sc2c1", + "O=C(CSc1nc2ccccc2s1)N/N=C/c1ccc(Cl)s1", + "S=c1[nH]nc(-c2ccncc2)n1/N=C/c1ccccc1Cl", + "Clc1ccc(C2C=C(c3cccs3)Nc3nnnn32)cc1", + "O=C(CC1(O)C(=O)Nc2ccc(Cl)cc21)c1cccs1", + "O=C(Nc1cccc(OC(F)F)c1)c1ccc2nccn2n1", + "CCn1cnc2c(Nc3cc(F)cc(F)c3)nc(C#N)nc21", + "O=C(N/N=C(\\CC(=O)c1cccs1)C(F)(F)F)c1cccnc1", + "O=C(Nc1cccc(C(F)(F)F)c1)Nc1cccn2ncnc12", + "Cn1nc(-c2ccc(C(F)(F)F)cc2)nc2c(=O)n(C)c(=O)nc1-2", + "O=C(O)c1ccccc1Nc1cccc(C(F)(F)F)c1", + "O=C(O)c1ccc(Nc2ccc(C(F)(F)F)cc2)cc1", + "Nc1cc(C(F)(F)F)ccc1Sc1ccccc1C(=O)O", + "O=C(CS(=O)(=O)c1ccc(F)cc1)Nc1ccc(F)cc1F", + "O=C(O)c1c(-c2ccccc2OC(F)(F)F)noc1C1CC1", + "O=C(O)c1ccc(F)c(CNS(=O)(=O)c2ccc(F)cc2F)c1", + "O=C(O)c1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1", + "O=C1CCCC(=O)C1C(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]", + "O=C(O)c1cc(F)ccc1NS(=O)(=O)c1c[nH]c2ncccc12", + "N#Cc1ccccc1OCC(=O)N/N=C/c1ccc(I)o1", + "O=C(CSc1nnc(-c2ccco2)o1)Nc1ccc(I)cc1", + "O=C(Nc1ccc2oc(=O)[nH]c2c1)c1ccccc1", + "COC(=O)c1csc(C(=O)c2c[nH]c3ccccc23)n1", + "O=C(O)c1cc(N=Nc2ccc(O)c(C(=O)O)c2)ccc1O", + "Cc1[nH]c(=O)c(C#N)cc1-c1ccc2nccn2c1", + "O=C(Nc1nc2ccccc2[nH]1)c1cccc([N+](=O)[O-])c1", + "O=C1CN(N=Cc2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)N1", + "O=C1CN(/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)N1", + "c1ccc(-c2nnc(CSc3ncnc4nc[nH]c34)o2)cc1", + "Oc1cc(O)cc(-c2cc3ccc(O)cc3o2)c1", + "O=C(Oc1ccccc1C(=O)O)c1ccccc1O", + "COc1c(O)ccc2c(=O)c3c(O)cccc3oc12", + "Cc1cc(O)cc2oc3cc(O)cc(O)c3c(=O)c12", + "Cc1cc(O)cc2oc(=O)c3c(O)cc(O)cc3c12", + "COc1cc(O)cc2oc3cc(O)ccc3c(=O)c12", + "COc1cc(O)c2c(=O)c3cc(O)ccc3oc2c1", + "O=C(c1ccc(Cn2cc(Br)cn2)o1)N1N=C(C(F)F)CC1(O)C(F)F", + "O=C1Nc2ccc(Br)cc2C1(O)Cc1ccccn1", + "O=C(NC(=S)N1CCc2ccccc21)c1ccc(Br)o1", + "Cc1sccc1CC(=O)NS(=O)(=O)c1cc(Br)cc(C#N)c1", + "Nc1c(-c2ccc(Br)cc2)nnn1-c1ccccc1", + "Cc1cc2ncc(NC(=O)c3cccc(Br)c3)cn2n1", + "O=C(Nc1ccc(Cn2cncn2)cc1)c1ccc(Br)o1", + "CSc1cnc(Nc2nc(-c3ccc(Br)cc3)cs2)nc1", + "Cc1cc(-c2nnc3sc(COc4ccc(Br)cc4)nn23)n[nH]1", + "C/C(=N\\NC(=O)c1ccncc1)c1ccc(Cl)c(Cl)c1", + "O=C(N/N=C/c1cccc(Cl)c1Cl)Nc1ccccc1", + "O=C(NNC(=O)c1ccc(Cl)cc1Cl)Nc1ccccc1", + "O=C1C[C@H](NC(=O)c2cn(-c3ccc(Cl)c(Cl)c3)cn2)CO1", + "Clc1ccc(CNc2cc(-n3ccnc3)ncn2)c(Cl)c1", + "Cc1cc(SCC(=O)Nc2c(Cl)cccc2Cl)n2cnnc2n1", + "O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl", + "Cc1ccc(Cl)c(Nc2ccccc2C(=O)O)c1Cl", + "O=C(O)c1ccc(NCc2cc(Cl)cc(Cl)c2O)cc1O", + "CCOc1coc(C(=O)Nc2ccc(Cl)c(Cl)c2)cc1=O", + "Cc1oc(-c2ccn[nH]2)cc1S(=O)(=O)Nc1ccc(F)c(Cl)c1", + "Cc1ccc(N2C(=O)Nc3ccccc3S2(=O)=O)cc1Cl", + "NS(=O)(=O)c1cc(C2(O)NC(=O)c3ccccc32)ccc1Cl", + "CCc1cccc2sc(NC(=O)c3ccc(Cl)s3)nc12", + "COc1ccc(NC(=O)c2ccc3nccn3n2)cc1Cl", + "Nc1ccc(S(=O)(=O)Nc2cnc3c(Cl)cccc3n2)cc1", + "COc1cc(C(=O)Nc2cnn(-c3ccccc3Cl)c2)on1", + "Cc1cc(Nc2cc(Cl)nc(Oc3ccc([N+](=O)[O-])cc3)n2)n[nH]1", + "O=S(=O)(Cc1cc(F)ccc1F)Nc1ccn2nccc2c1", + "O=c1[nH]c(-c2ccc(C(F)(F)F)cc2)nc2c1CSCC2", + "O=C(Cc1ccsc1)NCc1nnc2cc(C(F)(F)F)ccn12", + "Cc1cc(C(F)(F)F)nc(SCc2nc3ccccc3[nH]2)n1", + "NC(=S)N/N=C(/c1ccc(C(F)(F)F)cc1)c1ccccn1", + "FC(F)(F)c1nc2ccccc2n1CCNc1ccc2nnnn2n1", + "O=C(Cn1nc(C(F)F)cc1C(F)F)N/N=C/c1cccc(I)c1", + "O=S1(=O)N=C(SCc2ccc(F)cc2)Nc2ccccc21", + "O=C1Nc2ccccc2S(=O)(=O)N1Cc1ccc(F)cc1", + "O=C(NCc1cn(-c2ccc(F)cc2)nn1)c1cccs1", + "Oc1ccc(/C=C/c2cc(O)cc(F)c2)cc1", + "Cc1cccc2sc(NS(=O)(=O)c3ccc(I)cc3)nc12", + "CC(=O)c1nnc(-c2cccs2)n1Nc1ccc(I)cc1", + "O=C(Nc1cc2cc[nH]c2cn1)c1ccccc1", + "O=C(O)c1c[nH]cc1-c1cnn(-c2ccccc2)c1", + "Cc1nn(-c2ccccc2)c2ncc(C(=O)O)cc12", + "Cc1nccn1-c1cc(C(=O)O)c2ccccc2n1", + "O=C1NC(c2ccc([N+](=O)[O-])cc2)Nc2ccccc21", + "COC(=O)Nc1nc2ccc(C(=O)c3cccs3)cc2[nH]1", + "COC(=O)c1sc(NC(=O)c2cccnc2)c(C#N)c1C", + "CC(=O)Nc1ccc2nc(NC(=O)c3ccco3)sc2c1", + "COc1ccc2nc(Sc3ncccc3C(=O)O)[nH]c2c1", + "O=C(NC(=S)Nc1cccnc1)c1ccc2c(c1)OCO2", + "COc1ccc2nc(Nc3ncccc3C(=O)O)sc2c1", + "O=C(O)C(Cc1cnc[nH]1)N1C(=O)c2ccccc2C1=O", + "O=C1c2ccccc2C(=O)N1CSCc1cc(=O)[nH]c(=O)[nH]1", + "O=C(N/N=C/c1ccc(O)c([N+](=O)[O-])c1)c1cc(O)cc(O)c1", + "Cc1oc(-c2cccs2)nc1CSc1ncnc2nc[nH]c12", + "O=C(O)c1cncc(-c2ccc3c(c2)CCO3)c1", + "CC1(C)C(=O)NC2=C1C(=O)C(=O)c1ccccc12", + "COC(=O)c1cc(O)c2[nH]c3ccccc3c2c1", + "O=C(O)c1occc1CN1C(=O)Cc2ccccc21", + "O=Cc1cc(Cc2ccccc2)cc([N+](=O)[O-])c1O", + "O=C(O)c1ccc(Nc2ccc(C(=O)O)cc2)cc1", + "Cc1ccc(C(=O)c2cc(O)c(O)c([N+](=O)[O-])c2)cc1", + "COC(=O)c1sc(-c2cccs2)cc1NC(=O)/C=C/C(=O)O", + "COC(=O)NNC(=O)c1nc(SCc2ccc(F)cc2)ncc1Br", + "Brc1ccc(CNc2cc(-c3ccco3)[nH]n2)cc1", + "O=C(COC(=O)c1ccsc1)NCc1ccc(Br)cc1", + "Cc1cccc(NC(=O)Cn2nc(C(F)(F)F)c(Cl)c2C)c1Cl", + "O=C(NCCNC(=O)c1ccc(Cl)cc1Cl)c1ccco1", + "S=C(NCc1cccc(Cl)c1)Nc1ccc(Cl)cc1", + "Cc1nc(NCc2ccc(-c3cc(Cl)cc(Cl)c3)o2)n[nH]1", + "CCS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2ccc(OC(F)F)cc2)n1", + "Cc1cc(I)cnc1NC(=O)CSc1ccc(Cl)cc1", + "O=c1nc([C@@H]2CCCN2)[nH]c2c1oc1ccc(Cl)cc12", + "Cn1nccc1-c1ccc(CNC(=O)c2ccc(Cl)s2)o1", + "O=C(CNC(=O)c1cccs1)N/N=C/c1cccc(Cl)c1", + "O=C(Nc1nccs1)C1CC(=O)N(c2cccc(Cl)c2)C1", + "O=C(NCCn1cc(-c2ccoc2)cn1)c1ccc(Cl)s1", + "O=C(O)CN(Cc1ccc(Cl)cc1)C(=O)c1ccnnc1", + "O=C(CNC(=O)c1ccc(Cl)cc1)N/N=C/c1ccoc1", + "NS(=O)(=O)c1ccc(S(=O)(=O)Nc2cccc3c(Cl)c[nH]c23)cc1", + "O=C(Cc1ccccc1)NC(=S)Nc1ccc(Cl)cn1", + "O=C(NCC(c1cccs1)n1cccn1)c1ccc(Cl)s1", + "O=C(CSC1=NCCS1)Nc1nc(-c2ccc(Cl)cc2)cs1", + "CC(Sc1nc2c(cnn2-c2cccc(Cl)c2)c(=O)[nH]1)C(N)=O", + "O=C(CCCc1nc(-c2ccc(Cl)cc2)no1)Nc1nncs1", + "COc1cncc(S(=O)(=O)Nc2ccn(-c3ncccc3Cl)n2)c1", + "Cc1c(Cl)cccc1Nc1ccccc1C(=O)O", + "Cc1cc(Cl)ccc1C(=O)NCc1ccc(C(=O)O)o1", + "COc1ccc(NC(=O)c2cc(=O)c(OC)co2)cc1Cl", + "COc1ncc(C(=O)NCc2ccccc2C(F)(F)F)cn1", + "COc1ncc(C(=O)NCc2ccc(C(F)(F)F)cc2)cn1", + "Cc1cc(C(F)(F)F)nn1CC(=O)Nc1ccc2c(c1)OCO2", + "Cn1ncc2c(NCCc3ccc(F)c(F)c3F)ncnc21", + "Cc1cc(NCc2ccc(C(F)(F)F)cc2)n2ncnc2n1", + "Cn1ncc2c(Nc3cccc(CC(F)(F)F)c3)ncnc21", + "OC(CNc1ccc2nnc(C(F)(F)F)n2n1)c1ccccc1", + "O=C(NCC(O)c1cccs1)c1cccc(C(F)(F)F)c1", + "O=C(NCC(O)(c1ccccc1)C(F)(F)F)c1ccsc1", + "Cc1cc(Nc2ccc(S(F)(F)(F)(F)F)cc2)n2nc(C(C)(F)F)nc2n1", + "Cc1cc(F)ccc1S(=O)(=O)Nc1ccn2nccc2c1", + "Cc1nc2nc(NC(=O)c3ccccc3F)[nH]n2c(=O)c1C", + "Cc1cc(-c2nnc(NC(=O)c3ccc(F)cc3)o2)n(C)n1", + "Cc1cc(N)nc(SCc2nnc(-c3ccc(F)cc3)o2)n1", + "C/C(=N\\Nc1nc(-c2ccc(F)cc2)cs1)c1nonc1C", + "COc1ccccc1NS(=O)(=O)c1cc(C(=O)O)ccc1F", + "c1ccc(Cc2nc3ccccc3[nH]2)cc1", + "Cc1cc(C)c2c(-n3cccc3)c(C(=O)O)sc2n1", + "CC(=O)c1cccc(NC(=S)NC(=O)c2cccs2)c1", + "Cc1ccc(CSc2nc3[nH]c(O)cc(=O)c3s2)cc1", + "O=C1Nc2ccccc2S(=O)(=O)N1Cc1ccccc1", + "CS(=O)(=O)c1ccc(Nc2nc(-c3ccoc3)cs2)cc1", + "N#Cc1cccc(S(=O)(=O)NC(CC(=O)O)c2ccsc2)c1", + "CCOC(=O)c1sc(NC(=O)c2ccco2)c(SC#N)c1C", + "O=C1CCC(N2Cc3ccc(C(=O)O)cc3C2=O)C(=O)N1", + "Cc1[nH]ncc1C(=O)Nc1cccc(-c2cnco2)c1", + "O=C(NCc1cnc[nH]1)c1cc(-c2ccccc2)no1", + "COC(=O)c1[nH]ncc1NC(=O)c1ccc2cc[nH]c2c1", + "Cc1ccc(S(=O)(=O)Nn2nnc3ccccc3c2=O)cc1", + "C=CCn1c(=O)c2ccccc2n2c(SCC(=O)O)nnc12", + "Cc1ncc(C(=O)NS(=O)(=O)c2cnn(-c3ccccc3)c2)s1", + "Cc1ccc(NC(=S)Nc2ccc3nsnc3c2)cc1", + "Cc1nc(-c2cccc(NC(=O)c3ccc(=O)[nH]n3)c2)n[nH]1", + "Cc1nnnn1-c1cccc(NC(=O)c2ccc(=O)[nH]c2)c1", + "Nc1nccnc1C(=O)Nc1cccc(N2C(=O)CNC2=O)c1", + "Nc1nc(=O)c2nc(CNc3ccc(C(=O)O)cc3)cnc2[nH]1", + "Cn1nnc(NC(=S)NC(=O)c2ccc3ccccc3c2)n1", + "Cn1nnc(NC(=S)NC(=O)c2cccc3ccccc23)n1", + "Oc1cc(O)cc(/C=C/c2ccccc2)c1", + "O=C(O)C1COc2ccc3ccccc3c2C1", + "Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1", + "Oc1cc(O)cc(/C=C/c2ccc(O)c(O)c2)c1", + "Oc1cc(O)cc(/C=C/c2ccc(O)cc2O)c1", + "Oc1cc(O)cc(/C=C/c2c(O)cccc2O)c1", + "COc1cc(/C=C/c2ccc(O)cc2)oc(=O)c1", + "COc1cc(O)c(C(=O)c2ccccc2)c(O)c1", + "COc1cc(O)c2c(c1)C1(OC2=O)C(C)=CC(=O)C1O", + "COc1cc(O)c(C(=O)c2ccccc2)cc1S(=O)(=O)O", + "O=C(O)[C@H]1O[C@@H](Oc2c[nH]c3ccc(Br)c(Cl)c23)[C@H](O)[C@@H](O)[C@@H]1O", + "CN1c2ccc(F)cc2N(CCNC(=O)c2cc(Br)cs2)S1(=O)=O", + "CC(C)(C)c1cc(C=C(C#N)C#N)cc(Br)c1O", + "Cc1ccc(C(=O)NNC(=O)c2ccoc2C)cc1Br", + "O=C(Nc1cccc(N2CCCS2(=O)=O)c1)c1ccc(Br)o1", + "O=C(NC1CN(c2ccccn2)C1)c1cncc(Br)c1", + "Cc1c(CC(=O)NS(=O)(=O)c2cc(Br)cc(C#N)c2)cnn1C", + "CCc1cc(S(=O)(=O)Nc2ncnn2-c2ncccn2)ccc1Br", + "O=C(NCCc1ccncc1)Nc1ccc(Cl)c(Cl)c1", + "S=C(NCCc1ccccn1)Nc1ccc(Cl)c(Cl)c1", + "Cc1nn(Cc2ccccc2Cl)c(C)c1NC(=O)C(F)(F)F", + "CCNC(=O)c1nc(C(=O)NCc2ccc(F)c(Cl)c2)cs1", + "O=C(NCCC(O)c1cccs1)c1c(F)cccc1Cl", + "CC(Oc1ccc(Cl)cc1)C(=O)N/N=C/c1ccsc1", + "CCOc1ccccc1/C=N/NC(=O)c1ccc(Cl)s1", + "CCc1cc(C(=O)Nc2ccc(Cl)cc2O)cc(=O)[nH]1", + "O=C(O)[C@H]1CCCCN1C(=O)c1sc2ncccc2c1Cl", + "COc1ccc2c(Cl)c(C(=O)NNC(=O)C3CC3)sc2c1", + "NS(=O)(=O)c1ccc(CNC(=O)c2ccccc2Cl)cc1", + "Cc1cc(S(=O)(=O)NCc2cc(Cl)ccn2)ccc1C(=O)O", + "O=C(O)CN(Cc1ccccn1)S(=O)(=O)c1cccc(Cl)c1", + "O=C(O)CC(NS(=O)(=O)c1cccnc1)c1cccc(Cl)c1", + "Cc1cc(Cl)ccc1S(=O)(=O)N1CCc2onc(C(=O)O)c2C1", + "O=C(CSc1ccc(Cl)cc1)Nc1nc2c(s1)CCC2", + "O=C(N/N=C/c1ccc(Cl)s1)c1csc2c1CCCC2", + "O=C(NNC(=O)Nc1ccc(Cl)cc1)Nc1ccccc1", + "O=C(CN1CCN(c2cccc(Cl)c2)C1=O)Nc1nccs1", + "Cc1nnc(NC(=O)C2CC(=O)N(c3ccc(Cl)cc3)C2)s1", + "CCc1nnc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cn12", + "Cc1nn(C)c(C(=O)NNC(=O)c2ccc3c(c2)OCO3)c1Cl", + "O=C(CCn1cnnn1)Nc1cc(-n2cccc2)ccc1Cl", + "O=S(=O)(NC1CN(c2ccccn2)C1)c1cc(F)cc(F)c1", + "O=C(O)C1CN(S(=O)(=O)c2cc3ccccc3o2)CCC1(F)F", + "Cc1nc(SCC(=O)Nc2cccc(C(F)(F)F)c2)oc1C", + "O=C(NCC(F)(F)F)c1ccccc1NC(=O)[C@@H]1C[C@H]1C(=O)O", + "COC(=O)C(O)(c1c(C)[nH]n(-c2ccccc2)c1=O)C(F)(F)F", + "Cc1nnc(N2CC(NC(=O)c3ccccc3C(F)(F)F)C2)s1", + "Cn1nc(C(F)(F)F)c2cc(C(=O)NCCn3cccn3)cnc21", + "CNc1cc(=O)n(C2CC2)c(=O)n1-c1ccc(I)cc1F", + "Cc1cc(F)c(C(=O)O)cc1-n1cnc(C2CC2)c1", + "Cc1noc(C)c1CC(=O)Nc1ccc(F)c(C(=O)O)c1", + "Cc1cc(C(=O)N2CC(S(=O)(=O)c3ccc(F)cc3)C2)no1", + "COC(=O)c1sc(NC(=O)COc2ccccc2F)nc1C", + "O=C(O)[C@@H](Cc1ccc(O)cc1)NS(=O)(=O)c1cncc(F)c1", + "O=C(NNC(=S)Nc1ccc(F)cc1)Nc1ccccc1", + "O=S1(=O)N=C(Nc2nc3c(s2)CCCC3)c2ccccc21", + "Cc1cc(C(N)=O)c(NC(=S)NC(=O)c2ccccc2)s1", + "Cc1ccc(S(=O)(=O)Nc2c(C)ccc3nsnc23)cc1", + "Cc1cccc(C(=O)NNC(=S)NC(=O)c2cccs2)c1", + "O=C(O)Cn1ccc(NC(=O)c2ccc3c(c2)CCO3)n1", + "Cc1cc(=O)nc(SCC(=O)Nc2ccc3c(c2)OCO3)[nH]1", + "Cc1cc(C(=O)OCC(=O)Nc2ccc3c(c2)OCO3)n[nH]1", + "CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc([N+](=O)[O-])cc2)cc1", + "Cc1cc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)no1", + "O=C(NCCn1ccc(-c2ccsc2)n1)c1ccsc1", + "O=C(CCn1cccc1)Nc1nc(-c2cccs2)cs1", + "O=C(O)c1cn(C2CCN(c3nc4ccccc4s3)C2)nn1", + "COc1cc(NC(=O)Cc2cccs2)cc(-n2cnnn2)c1", + "C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\\O)c3csc(N)n3)[C@H]2SC1", + "Cn1c(CSc2nc3ncnc(N)c3[nH]2)nc2ccccc21", + "O=C(NC1c2ccccc2CC1O)c1ccsc1", + "Cc1cc(NC(=O)c2cscc2C)ccc1C(=O)O", + "COc1ccc(C)cc1-n1cc(C(=O)O)ccc1=O", + "Cc1cccc(C(=O)O)c1NC(=O)c1ccoc1C", + "Cc1cc(NC(=O)c2ccoc2C)ccc1C(=O)O", + "O=C(O)c1sccc1S(=O)(=O)N1CCCc2ccccc21", + "O=C1N[C@@H]2C(=C[C@H](O)[C@@H](O)[C@H]2O)c2cc3c(c(O)c21)OCO3", + "O=S(=O)(Cc1cc(F)ccc1F)N1CC(Cn2cc(Br)cn2)C1", + "NC(=S)Nn1c(CCC(=O)O)ccc1-c1ccc(Br)cc1", + "Cc1cc(-c2ccc(CNc3nnnn3C)o2)ccc1Br", + "O=C(NCCC(O)c1ccoc1)c1cccc(Br)c1", + "COc1ccc(OC)c(S(=O)(=O)Nc2ccc(Br)cc2)c1", + "CC1(NC(=O)c2cc3c(Cl)c(Cl)ccc3[nH]2)CCOC1", + "CC(C)C(=O)Nc1ncc(Cc2cccc(Cl)c2Cl)s1", + "Clc1ccc(N2CCC(Nc3cnccn3)C2)cc1Cl", + "CC(Oc1cc(Cl)ccc1Cl)C(=O)N/N=C/c1ccnn1C", + "Cc1noc(C2CN(CC(=O)Nc3ccc(Cl)c(Cl)c3)C2)n1", + "CCOC(=O)c1sc(NC(=O)Nc2cccc(Cl)c2)nc1C", + "Cn1c(SCC(=O)Nc2ccc(Cl)cc2)cc(=O)n(C)c1=O", + "O=C1NCCN1c1cc(NC(=O)C2(C(=O)O)CC2)ccc1Cl", + "CN1N=C(C(=O)NC(C(=O)O)c2ccc(Cl)cc2)CCC1=O", + "COc1ccc(CNc2nc(Cl)cnc2C(=O)O)c(OC)c1", + "CC(NC(=S)NNC(=O)c1ccc(Cl)s1)c1ccccc1", + "Cn1c(=O)c2c(nc(Nc3cccc(Cl)c3)n2C)n(C)c1=O", + "O=C(NCCCNC(=O)c1cccnc1Cl)c1cnccn1", + "CSCCNc1cnn(-c2nc3ccccc3[nH]2)c(=O)c1Cl", + "O=C(NC1(c2cccs2)CCOCC1)c1ccc(Cl)s1", + "O=C(NCC1(O)CCCc2sccc21)c1ccc(Cl)s1", + "O=C(O)C1CC1C(=O)NC1CCc2c(Cl)cccc21", + "O=S(=O)(CCOc1ccccc1)Nc1cccc(Cl)c1", + "C=CCC(C)(NC(=O)c1cc2occ(C(=O)O)c2[nH]1)C(F)F", + "CN(CC(=O)Nc1cc(F)cc(F)c1)C(=O)C1CC1C(=O)O", + "O=C(NC1CCOCCC1(F)F)c1cc2sc(C(=O)O)cc2[nH]1", + "O=S(=O)(NCc1cc(C(F)F)on1)c1ccc2c(c1)CCCO2", + "CCN1C=C(C(=O)OCc2cc(F)cc(F)c2)C(C)=NS1(=O)=O", + "O=C(c1ccc(-c2ncn[nH]2)cc1)N1CCOC(C(F)F)C1", + "Cn1ncc2c(NCCO)nc(Nc3ccc(F)c(F)c3)nc21", + "O=C1NC(c2ccc(OC(F)(F)F)cc2)=NC12CCNCC2", + "O=C(Cn1nc(C(F)(F)F)cc1C1CC1)NCc1ccco1", + "CCCCC(=O)Nc1nnc(-c2ccc(C(F)(F)F)cc2)o1", + "Cn1c(NCc2cccc(C(F)(F)F)c2)cc(=O)n(C)c1=O", + "CN(C)S(=O)(=O)c1ccc(Nc2cccc(C(F)(F)F)c2)nc1", + "CCCSc1nnc(CNC(=O)c2cccc(C(F)(F)F)c2)o1", + "CC(Cn1nc(-c2cccs2)ccc1=O)C(=O)NCC(F)(F)F", + "CCOC(=O)NC1(C(F)(F)F)NC(=O)N(c2ccc(C)cc2)C1=O", + "O=C(NCCn1nc(C(F)(F)F)cc1C1CC1)c1ccsc1", + "Cc1cc(NC2CN(c3cc(C(F)(F)F)ccn3)C2)ncn1", + "Cc1nc(NC2CN(c3ccccn3)C2)cc(C(F)(F)F)n1", + "FC(F)(F)c1nc(CNc2ncnc3nc[nH]c23)c2n1CCCC2", + "O=C(O)C12CN(Cc3ccccc3)CC1(C(F)(F)F)C2", + "O=C(CCC(F)(F)F)NCC(O)c1ccc(-c2ccsc2)s1", + "CC(O)(CNS(=O)(=O)c1ccc(C(F)(F)F)cc1)c1ccco1", + "O=C1CCC[C@H](C(=O)NCc2ccc(F)cc2C(F)(F)F)N1", + "CCNC(=O)c1nc(C(=O)NCc2ccccc2F)cs1", + "Cc1nn(C)c(C)c1C(=O)Nc1ccc(F)c(C(=O)O)c1", + "CCc1nnsc1C(=O)NC(CC(=O)O)c1ccc(F)cc1", + "CS(=O)(=O)N(CC(=O)Nc1cccnc1)c1cccc(F)c1", + "Cc1sc(NC(=S)Nc2ccc(F)cc2)c(C(N)=O)c1C", + "Cc1c(CNc2ncnc3ccc(F)cc23)cnn1C", + "O=C(CSc1ccc(F)cc1)NCC(O)c1ccsc1", + "CC(C)CN1C(=O)/C(=C/C(=O)O)c2cccc(F)c21", + "O=C(NC1(CO)CCOC1)c1cc(F)cc2ccoc12", + "O=C(O)C1CCC1n1cc(-c2ccccc2)cn1", + "CC(=O)Nc1ccc(C(=O)CSc2nc(C)cs2)cc1", + "O=C(NC1(C(=O)O)CCC1)c1cc2ccccc2[nH]1", + "COc1ccc2[nH]c(=O)c(C(=O)NC3CC3)cc2c1", + "O=C(O)Cn1ccc2cc(NC(=O)C3CC3)ccc21", + "N#Cc1ccc(C(=O)N2CCCCC2C(=O)O)cc1", + "Cn1cc(C(=O)NC2(C(=O)O)CC2)c2ccccc21", + "Cc1cc(NC(=O)c2cccn2C)ccc1C(=O)O", + "O=C(O)c1ccc2c(=O)n3c(nc2c1)CCCCC3", + "O=C(NS(=O)(=O)Cc1cccc2cccnc12)C1CC1", + "CC(=O)Nc1ccc(NS(=O)(=O)c2ccccc2)cc1", + "Cc1noc(C)c1C(=O)NCc1cccc(C(=O)O)c1", + "CC(=O)NC(Cc1c[nH]c2ccccc(=O)c12)C(=O)O", + "CN1C(=O)CCC(N2Cc3ccc(O)cc3C2=O)C1=O", + "CC(=O)NC(Cc1cc(=O)[nH]c2ccccc12)C(=O)O", + "O=C1CCc2cc(S(=O)(=O)NCc3ccco3)ccc2N1", + "COc1ccccc1OCC(=O)NNC(=O)c1cccs1", + "O=S(=O)(NCc1ccncc1)c1ccc2c(c1)OCCO2", + "CCOC(=O)c1c(NC(=O)c2cccs2)sc(C(N)=O)c1C", + "C/C(=N\\NS(=O)(=O)c1ccccc1)c1c(O)cc(C)oc1=O", + "Cc1cc(CNC(=O)c2cc3ccccc3[nH]2)n[nH]1", + "CCCCSc1nc(=O)c2nc3ccccc3c(=O)n2[nH]1", + "Cc1ccncc1Nc1nc(CN2C(=O)CCC2=O)cs1", + "Cc1ccc(SCC(=O)NC(=O)Nc2ccccc2)nn1", + "COc1ccc(OCCSc2ncnc3nc[nH]c23)cc1", + "Cc1ccc(N2CC(C(=O)Nc3nncs3)CC2=O)cc1", + "CCOc1ccc2nc(NC(=O)c3ccnn3C)sc2c1", + "O=C(NOCc1cccnc1)c1cc(=O)[nH]c(C2CC2)n1", + "COc1cc2c(cc1CNc1n[nH]c(C)c1C#N)OCO2", + "Cc1ncc(CO)c(/C=N/NC(=O)c2ccncc2)c1O", + "CCOc1ccccc1S(=O)(=O)Nc1cnc2ccnn2c1", + "Cn1cc(S(=O)(=O)NCc2cccnc2-c2ccco2)cn1", + "Cc1csc(NC(=O)CN(C)c2nc3ccccc3s2)n1", + "Cn1c(=O)c2c(ncn2CC(=O)Nc2ccncc2)n(C)c1=O", + "Cc1sc(-n2cnnn2)c(C(=O)NCc2ccccn2)c1C", + "O=C(NCCNc1ccc(-n2cccn2)nn1)c1cccs1", + "c1cc(-c2csc(N3CCOCC3)n2)cc(-n2cnnn2)c1", + "CN1CCc2nc3sc(C(=O)Nc4nncs4)c(N)c3cc2C1", + "Cc1ccc(-c2nnc(SCC(=O)Nc3nccs3)n2N)cc1", + "Cn1c(Cc2ccccc2)nnc1SCC(=O)Nc1nncs1", + "CC(=O)Nc1nc(CSc2nnc(-c3ccncc3)n2C)cs1", + "CC(C)Cc1cc(-c2nn3c(-c4cnccn4)nnc3s2)n[nH]1", + "CC(C)=CCc1cc2ccc(=O)oc2cc1O", + "CC(C)=CCc1c(O)ccc2ccc(=O)oc12", + "Oc1ccc(CCc2cc(O)cc(O)c2)cc1", + "COc1cc2cc(C(=O)CCC(=O)O)sc2cc1OC", + "COc1cc(OC)c2c(=O)cc(CCC(=O)O)oc2c1", + "CCC1C(=O)OC23C=C[C@@H]4C(C(=O)O)=CO[C@H](O[C@@H]12)[C@@H]43", + "CC12CC(O)C(O)C=C1c1cc(O)cc(O)c1C(=O)O2", + "COc1cc(OC)c2c(=O)oc(CC(O)C(=O)O)cc2c1", + "COc1cc(/C=C/C(=O)OC(CC(=O)O)C(=O)O)ccc1O", + "OC[C@H]1O[C@@H](Oc2c[nH]c3ccc(Br)c(Cl)c23)[C@H](O)[C@@H](O)[C@H]1O", + "Cc1nn(CCC(=O)Nc2ccc(F)cc2)c(C)c1Br", + "O=C(NC1CC(=O)N(C2CC2)C1)c1ccc(Br)cc1", + "Cn1cccc1C(O)CNC(=O)c1ccccc1Br", + "CC(C)CSc1nc(O)cc(=O)n1-c1ccc(Br)cc1", + "CC(C)/C(=N\\NS(=O)(=O)c1ccc(Br)cc1)c1cccs1", + "CCc1c(C)[nH]c(SCc2ccc(Br)cc2)nc1=O", + "CC(NC(=O)C1(c2cccc(Br)c2)CC1)c1ncn[nH]1", + "CCn1ncc(/C=N/NC(=O)c2cccc(Br)c2)c1C", + "CC(C)C(Oc1ccc(Br)cc1)c1noc(Cn2cnnn2)n1", + "COc1ccc(OP(C)(=O)Nc2cccc(Br)c2)cc1", + "Cn1cccc1C(O)CNC(=O)Nc1ccc(Cl)c(Cl)c1", + "CCOc1c(Cl)cc(C(=O)Nc2nnc(C(C)C)s2)cc1Cl", + "CCCCC(=O)Nc1nnc(Cc2ccc(Cl)cc2Cl)s1", + "O=C(CN1CCC(n2ccnn2)C1)Nc1ccc(Cl)cc1Cl", + "O=S(=O)(c1cc(Cl)ccc1F)N1CCCC(c2ncc[nH]2)C1", + "CCCCNC(=O)NNC(=O)c1sc2cc(F)ccc2c1Cl", + "CC(C)(C)C(=O)c1sc(Nc2ccc(F)c(Cl)c2)nc1N", + "O=C(O)C1C2CCCC2CN1S(=O)(=O)c1cccc(Cl)c1F", + "O=C(CCC1CCCO1)Nc1nc2ccc(Cl)cc2s1", + "COC(CNC(=O)Nc1ccccc1Cl)c1ccsc1", + "COC(CNC(=O)Nc1cccs1)c1ccccc1Cl", + "CC(C)c1ccc(NS(=O)(=O)c2ccc(Cl)nc2)cc1", + "O=C(O)c1ccc(S(=O)(=O)N2CC(=O)N(CC3CC3)C2)cc1Cl", + "NC(=O)C1CCS(=O)(=O)C12CN(C(=O)c1ccc(Cl)c(O)c1)C2", + "CCc1onc(C)c1NS(=O)(=O)c1ccc(OCC(=O)O)c(Cl)c1", + "CC(C)C(C(=O)Nc1nccs1)c1ccc(Cl)cc1", + "O=C(NC1CCN(Cc2ccsc2)C1)c1ccc(Cl)s1", + "O=C(NCc1n[nH]c(=O)[nH]1)C1(c2cccc(Cl)c2)CCC1", + "O=C(NCCCn1ncccc1=O)Nc1ccc(Cl)cc1", + "COc1ccc(Cl)cc1NC(=O)N1CCc2nc[nH]c2C1", + "Cc1c(Cl)cccc1NC(=O)NCCn1ncccc1=O", + "Cc1ccc(S(=O)(=O)NC2CN(c3cnccn3)C2)cc1Cl", + "O=S(=O)(Nc1cnc(N2CCCC2)nc1)c1ccccc1Cl", + "COCc1cc(=O)n(CC(=O)Nc2ccc(Cl)cc2)c(N)n1", + "CC1CCn2ncc(C(=O)NS(=O)(=O)c3ccc(Cl)cn3)c2C1", + "Cc1ccc(Cl)cc1NC(=O)c1cc2n(n1)CCN(C)S2(=O)=O", + "Cc1cc(Cl)cc2sc(NCCCn3ccnc3)nc12", + "OC1CCC(Nc2cnc3cc(F)c(F)cc3n2)CC1", + "CN=C1SC(CC(=O)Nc2ccc(OC(F)F)cc2)C(=O)N1C", + "O=C(NC1CCC(F)(F)CC1)c1cccnc1-n1cncn1", + "CC(F)(F)C1(C(=O)Nc2cccc(CC(=O)O)c2)CC1", + "COC(CNS(=O)(=O)Cc1cc(F)cc(F)c1)c1ccco1", + "O=c1[nH]c2cc(C(F)(F)F)c(N3CCOCC3)cc2n(CP(=O)(O)O)c1=O", + "CCNC(=O)CN(C)c1nc(C(F)(F)F)nc2ccccc12", + "Cc1c(C(=O)N[C@@H](C)c2ccc(C(F)(F)F)nc2)cnn1C", + "O=C(Nc1ccn2ccnc2c1)N1CCC(O)(C(F)(F)F)CC1", + "CC(C)(C(=O)NCc1n[nH]c(=O)[nH]1)c1cccc(C(F)(F)F)c1", + "COc1cccc(NC(=O)NCCn2ccc(C(F)(F)F)n2)c1", + "Cc1nc(C(=O)Nc2cc(C(C)(C)C)no2)cc(C(F)(F)F)n1", + "CC1(C)CN(C(=O)c2cnc3[nH]c(=O)[nH]c3c2)CC(C(F)(F)F)O1", + "COCC1(C(=O)O)CCN(c2nccn3nc(C(F)(F)F)cc23)C1", + "Cc1noc(C)c1CC(=O)NCCn1nc(C(F)(F)F)ccc1=O", + "O=C(C1CCc2n[nH]nc2C1)N1CCn2c(cnc2C(F)(F)F)C1", + "NCCNc1ncc(C(N)=O)c(Nc2cccc(C(F)(F)F)c2)n1", + "CCC(NC(=O)Nc1sc2c(c1C(N)=O)CCC2)(C(F)(F)F)C(F)(F)F", + "FC(F)(F)c1cc(NC(=S)NC[C@@H]2CCCN2)cc(C(F)(F)F)c1", + "Cc1ncc(CN(C)C(C(=O)O)c2ccccc2F)s1", + "Cc1cc(C(=O)NC2CC(n3cncn3)C2)ccc1F", + "O=C(Nc1nc(Cc2ccc(F)cc2)no1)N1CCCC1", + "O=C(Nc1cccs1)N1CCCC(Oc2ncc(F)cn2)C1", + "O=C1CN(C(=O)c2ccc3cc[nH]c3c2)CCCN1", + "O=C(Nc1cc(C2CCCO2)n[nH]1)c1ccccc1", + "O=C(Nc1ccncc1)N1CCCC1c1ccco1", + "NC(=O)C1CCN(C(=O)c2ccc3[nH]ccc3c2)C1", + "Cn1c(=O)ccc2ccc(NC(=O)NC3CC3)cc21", + "O=c1cc(N2CCOC(c3ccccc3)C2)nc[nH]1", + "Cc1cccc(-c2nnc3n2CC(C(=O)O)CC3)c1", + "Cn1nc(C2CC2)c2c(C(=O)O)cc(C3CC3)nc21", + "COc1c(C)cnc(C[S+]([O-])c2nc3sccc3[nH]2)c1C", + "O=C(O)c1csc(NC(=O)c2ccn(C3CCCC3)n2)c1", + "COc1ccc(Cc2n[nH]c(SCC(C)=O)nc2=O)cc1", + "Nc1c(C(=O)NCC(=O)O)sc2nc3c(cc12)CCCC3", + "CC(C)(C)C(=O)Nc1nnc(-c2ccc3c(c2)OCO3)s1", + "CC(=O)Nc1ccc(S(=O)(=O)NCc2cccnc2)cc1", + "Cc1cc(C)nc(C(=O)Nc2ccc(S(C)(=O)=O)cc2)n1", + "O=C(CSc1ccc(-c2ccco2)nn1)N1CCOCC1", + "O=C(NC1(C(=O)O)CCOCC1)c1cn2ccccc2n1", + "CCC(NC(=O)c1cccc(C(=O)O)c1)c1noc(C)n1", + "Cc1cc(C(=O)Nc2cccc(OCC(=O)O)c2)n(C)n1", + "Cc1nc(C(=O)NCc2c(C)noc2C)ccc1C(=O)O", + "COc1cccc(-c2noc(N3CCC[C@H]3C(=O)O)n2)c1", + "O=C(N[C@@H](Cc1cnc[nH]1)C(=O)O)OCc1ccccc1", + "COc1ccc(C(=O)NC(Cc2cnc[nH]2)C(=O)O)cc1", + "CCn1nccc1S(=O)(=O)N1c2ccccc2CC1C(=O)O", + "Cn1ncc(NS(=O)(=O)c2ccc3c(c2)CCC3)c1C(=O)O", + "NC(=O)C1(O)CCN(C(=O)c2cc(-c3cccs3)on2)CC1", + "COc1ccc(OC)c(-c2cc(=O)[nH]c(=S)n2CC(N)=O)c1", + "Cc1cc(NS(=O)(=O)c2ccc(NC(=O)C3CC3)cc2)no1", + "Cc1cc(NS(=O)(=O)c2ccc(N3CCCC3=O)cc2)no1", + "COCCNC(=O)Cn1nc(C(=O)O)c2ccccc2c1=O", + "CCN(CC)C(=O)/C(C#N)=C/c1cc(O)c(O)c([N+](=O)[O-])c1", + "COC(=O)Nc1cccc(Oc2cc(=O)n(C)c(=O)n2C)c1", + "O=C(O)C1(NS(=O)(=O)c2cnn(-c3ccccc3)c2)CCOC1", + "O=C(O)c1ccc(NS(=O)(=O)c2cnn(C3CCOC3)c2)cc1", + "CC(C(=O)Nc1cccc(-n2ccc(C(=O)O)n2)c1)S(C)(=O)=O", + "CS(=O)(=O)N1CCCC1C(=O)Nc1nc2cc3c(cc2s1)OCO3", + "Cc1cc(NS(=O)(=O)c2cnn(C)c2)n(-c2ccccc2)n1", + "Cn1nc(C2CC2)cc1S(=O)(=O)Nc1cccc2[nH]ncc12", + "COc1ccccc1OCCSc1nc2ncnc(N)c2[nH]1", + "COc1cc(CNc2nn[nH]n2)ccc1OCc1cccs1", + "CCn1cnc2c(Nc3ccc(S(C)(=O)=O)cc3)ncnc21", + "CC1(NC(=O)c2ccc3c(c2)S(=O)(=O)Nc2ncnn2-3)CCC1", + "Cn1c(=O)c2c(ncn2CC(=O)NCc2ccsc2)n(C)c1=O", + "Nc1ncn(Cc2ccccc2)c2nc(SCCO)nc1-2", + "CC(C)CC(=O)Nc1cccc(-c2nn3cnnc3s2)c1", + "Cc1nc(-n2cccc2)sc1C(=O)NCCn1cccn1", + "CC1CCc2c(sc(NC(=O)CSc3ncn[nH]3)c2C#N)C1", + "N=C(N)c1ccc(N=NNc2ccc(C(=N)N)cc2)cc1", + "Cc1cc(-c2nn3c(-c4cc(CC(C)C)[nH]n4)nnc3s2)no1", + "CC(C(=O)Nc1nnc(CCc2ccccc2)s1)n1cnnn1", + "O=C(O)CC1CCCc2c1[nH]c1ccccc21", + "O=C(O)C1C2CCC(C2)N1C(=O)c1ccccc1", + "O=C(O)C1CC(=O)N(c2ccc3c(c2)CCC3)C1", + "O=C(O)c1cccc(C(=O)NC2CC=CCC2)c1", + "Cc1ccc(NC(=O)C2CC=CC2)cc1C(=O)O", + "Cc1cc(NC(=O)C2CC=CC2)ccc1C(=O)O", + "O=C(NS(=O)(=O)c1ccccc1)C1CC2C=CC1C2", + "O=C(CS(=O)(=O)c1cccs1)NCCc1ccccc1", + "COc1cc(NC(=O)C2CC=CC2)ccc1C(=O)O", + "O=C(O)COc1ccc(C(=O)N2CC=CCC2)cc1", + "CCCCC(C(=O)O)N1C(=O)c2ccccc2C1=O", + "O=C(O)c1sc2ccsc2c1CNC(=O)C1CCCCO1", + "O=C(O)Cc1ccc(CCNS(=O)(=O)c2ccsc2)cc1", + "Cc1ccc(C(=O)O)cc1S(=O)(=O)N(C)Cc1cccs1", + "Cc1ccc(S(=O)(=O)NS(=O)(=O)c2ccc(C)cc2)cc1", + "CC(C)S(=O)(=O)CC(=O)Nc1ccc2sc(C(=O)O)cc2c1", + "O=C(O)C1C=CC(NS(=O)(=O)c2ccc3c(c2)OCCO3)C1", + "COc1cccc(CC(NS(=O)(=O)c2ccoc2)C(=O)O)c1", + "COc1c(O)c(C)cc2oc(NC(C)C(=O)O)c(O)c(=O)c12", + "CN(CC1(O)CCC1)C(=O)c1cc(Br)cc2[nH]cnc12", + "O=S(=O)(Nc1cnn(CC2CCCO2)c1)c1cccc(Br)c1", + "NC(=O)[C@@H]1CCCC[C@@H]1C(=O)Nc1ccc(Cl)c(Cl)c1", + "O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)NC1CCCCC1", + "CC1(C(=O)O)CCCN1CC(=O)Nc1ccc(F)cc1Cl", + "O=C(NCC1CCNC1)c1cc2cc(Cl)ccc2[nH]1", + "CCc1nn(C)cc1CNc1ccc(Cl)c(C(=O)O)c1", + "Cc1cc(S(=O)(=O)Nc2ccnn2C2CCOC2)ccc1Cl", + "O=S(=O)(Nc1cnn(C2CCOCC2)c1)c1cccc(Cl)c1", + "Cn1cc(S(=O)(=O)NCC(Cc2cccc(Cl)c2)C(=O)O)cn1", + "Cn1cnc(S(=O)(=O)NCC(Cc2ccccc2Cl)C(=O)O)c1", + "CC(=O)Nc1nc(C)c(-c2ccc(Cl)c(S(=O)(=O)NCCO)c2)s1", + "NS(=O)(=O)c1cc2c(cc1Cl)NC(C1CC3C=CC1C3)NS2(=O)=O", + "O=C(Cc1cccc(Cl)c1)N1CCCC(c2nn[nH]n2)C1", + "CC(C)(NS(=O)(=O)c1ccc2c(Cl)cnc(N=C(N)N)c2c1)C(=O)O", + "Cc1ccc(NC(=S)NNC(=O)c2c(Cl)c(C)nn2C)cc1", + "Cc1nn(C)c(C(=O)NNC(=S)NCc2ccccc2)c1Cl", + "Cc1nnc(N2CC(NC(=O)NCc3ccc(Cl)cc3)C2)s1", + "O=C(NCCC(CCO)c1cccs1)c1ccc(Cl)s1", + "O=C(O)CN(CC1CC1)C(=O)Cc1ccc(Cl)cc1", + "CC(C)C(NC(=O)C1Cc2ccc(Cl)cc21)C(=O)O", + "Cc1ccc(C(=O)NC2CCC(C(=O)O)C2)cc1Cl", + "O=C(NC1(C(=O)O)CCCCC1)c1ccccc1Cl", + "CC(O)(CNS(=O)(=O)Cc1ccccc1Cl)c1cccs1", + "COC1CCN(C(=O)c2ccc(C(=O)O)cc2Cl)CC1", + "Cc1cccc(C(=O)N2CCOCC2CC(=O)O)c1Cl", + "Cc1c(Cl)cccc1S(=O)(=O)NCCC(O)c1ccco1", + "O=C(O)COc1ccc(NC(=O)CC2CCS(=O)(=O)C2)cc1Cl", + "COCCOc1ccc(Cl)cc1S(=O)(=O)NC(=O)C1=COCC1", + "CC(CN1CCCC1=O)NC(=O)c1c(F)ccc(O)c1F", + "NC(CC(F)F)C(=O)Nc1ccc(C2CC(=O)NC(=O)N2)cc1", + "O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCNC1", + "N[C@H]1CCN(C(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C1", + "CC(C)CC1=NN(C(=O)c2ccncc2)C(O)(C(F)(F)F)C1", + "Cn1cc(C(F)F)c(CNS(=O)(=O)CCc2ccc(F)cc2)n1", + "C[C@H](NC(=O)c1c[nH]c(=O)c(C(F)(F)F)c1)C(=O)N1CCCC1", + "O=C(NCC1(C(=O)O)CCC1)c1cc(C(F)(F)F)nn1C1CC1", + "COCC1(C(=O)O)CCN(C(=O)Nc2ccc(C(F)(F)F)nc2)C1", + "Cc1cc(C(F)(F)F)nc(N2CCC(c3ncc[nH]3)CC2)n1", + "FC(F)(F)c1nc(N2CCOC3(CCCOC3)C2)c2[nH]cnc2n1", + "CNc1nc(Nc2cn(C(C)(C)C#N)nc2C)ncc1C(F)(F)F", + "COC(CNS(=O)(=O)CCC(F)(F)F)c1cc2ccccc2o1", + "O=C(Nc1cccc(F)c1)N1CCC(C(O)C(F)(F)F)CC1", + "Cc1ccc(S(=O)(=O)Nc2c3c(nn2C)CCC3)c(F)c1", + "COCCNC(=O)Cc1csc(Nc2ccc(F)cc2)n1", + "Cc1cc(S(=O)(=O)NC2CCN(c3nccs3)C2)ccc1F", + "Cc1nocc1NC(=O)NCC(C)(O)c1ccc(F)cc1", + "CCOCCSc1nnc(CNC(=O)c2ccc(F)cc2)o1", + "Cc1cnn(C)c1S(=O)(=O)NCC(Oc1ccc(F)cc1)C(=O)O", + "COCCn1cc(S(=O)(=O)Nc2c(F)ccc(C)c2C(=O)O)cn1", + "O=C(O)C1CCCCC1C(=O)Nc1ccccc1F", + "Cc1ccc(F)cc1C(=O)NC1CCC(C(=O)O)C1", + "Cc1ccc(C(=O)N2CCC(C)(C(=O)O)C2)c(F)c1", + "Cc1cc(C(=O)N2CCCC(C(=O)O)C2)ccc1F", + "Cc1ccc(C(=O)N2CCC(C)(C(=O)O)C2)cc1F", + "CC(=O)N1CCC(C(=O)c2cc(F)ccc2O)CC1", + "O=C(O)CCC(=O)N1CCOC(c2ccc(F)cc2)C1", + "Cc1cc(F)ccc1C(=O)NC1(C(=O)O)CCOCC1", + "Cc1c(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)oc2ccc(F)cc12", + "CCn1nc(C)c(NC(=O)c2cccc(I)c2)c1C", + "O=C(O)C1CCCCC1c1nc2ccccc2[nH]1", + "CCCN=C(NS(=O)(=O)c1cccs1)c1ccccc1", + "CSc1ncccc1C(=O)NCC(C)(O)c1cccs1", + "CN1Cc2c(NC(=O)C3(C)COC3)cccc2C1=O", + "O=C1COc2ccc(C(=O)N3CCCCC3)cc2N1", + "O=C(O)C1CCC(=O)N(C2CC2)C1c1ccncc1", + "CCCC(NC(=O)c1cc2ccccc2[nH]1)C(=O)O", + "COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O", + "Cc1ccc(S(=O)(=O)Nc2nocc2C2CC2)cc1C", + "O=C1CCC(NC(=O)CCSc2ccccc2)C(=O)N1", + "CCOC(=O)C1=C(C)NC(S)=NC1c1cccc(O)c1", + "CSCC[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)O", + "CCc1sc(C(=O)NCc2nc(C)c(C(=O)O)s2)cc1C", + "CC(=O)Nc1ccc(C(=O)NCC2(C(=O)O)CC2)cc1", + "O=C(O)CCCNC(=O)c1ccc2c(c1)CCC(=O)N2", + "CC(=O)N(O)[C@@H]1c2cc(C#N)ccc2OC(C)(C)[C@H]1O", + "O=C(O)[C@@H]1CC[C@@H]2CN1C(=O)N2OCc1ccccc1", + "C[C@@H](C(=O)O)N(C)S(=O)(=O)Cc1cccc2cccnc12", + "Cc1cc(S(=O)(=O)N(C)[C@@H](C)C(=O)O)c2ncccc2c1", + "CN1C(=O)NC2c3ccccc3OC13CCCS(=O)(=O)C23", + "CCCCN1C(=O)CC(Sc2ncccc2C(=O)O)C1=O", + "COC(=O)c1cccc(C(=O)NC(=S)N2CCOCC2)c1", + "COc1cc(C(=O)Nc2nc(C)cs2)cc(OC)c1OC", + "CC(C)[C@@H](NS(=O)(=O)c1cnc(-c2ccccc2)s1)C(=O)O", + "CCC1C(C(=O)O)CCN1S(=O)(=O)c1cnc2ccsc2c1", + "CC(=O)Nc1ccc(C(=O)N2CCOC(C(=O)O)C2)cc1", + "COc1ccc(NC(C)=O)c(NC(=O)[C@@H]2C[C@H]2C(=O)O)c1", + "Cc1cc(S(=O)(=O)N(CC(=O)O)Cc2cccnc2)c(C)o1", + "CN1C(=O)Cc2cc(S(=O)(=O)N3CCCC3C(=O)O)ccc21", + "Cc1[nH]ncc1C(=O)N1CCCC1c1cccnc1", + "O=C(Nc1ccncc1)c1ccnn1C1CCCC1", + "Cc1ccc2ncnc(NC3CC(=O)N(C)C3)c2c1", + "Cn1ncc(C2CCC2)c1C(=O)Nc1ccncc1", + "NC(=O)c1ccc(C(=O)N2CCC(c3ncc[nH]3)CC2)s1", + "COC(=O)c1cc2cc(CNCCn3ccnc3)sc2[nH]1", + "Cc1ccc(C(c2sc3ncnn3c2O)N2CCCC2)o1", + "CCOc1ccccc1/C=N/NC(=O)c1sc(N)nc1C", + "O=C(Nc1cccs1)N1CCCC(Oc2cccnn2)C1", + "CC(=O)Nc1ccc(NC(=O)CSc2nccn2C)cc1", + "CCn1cc(C(=O)NC(=S)Nc2cccc(OC)c2)cn1", + "CC(C)C(NC(=O)c1cn(-c2ccccc2)nn1)C(=O)O", + "CC(C)(CNc1ccnc2c([N+](=O)[O-])cccc12)C(N)=O", + "Cc1cccc(C)c1CNC(=O)c1cn(CC(=O)O)nn1", + "CC(NC(=O)C1Oc2ccccc2OC1C)c1ncn[nH]1", + "CC(C)n1ncnc1CNC(=O)c1cccc(C(=O)O)c1", + "Cc1cc(-n2cccc2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N", + "COc1ccc(OC)c(NC(=S)NC(=O)c2ccnn2C)c1", + "COc1ccc(/C=N/NC(=O)c2sc(N)nc2C)cc1OC", + "CN(C)c1ncc(NS(=O)(=O)c2ccc3c(c2)CCO3)cn1", + "COc1nccnc1OC1CCN(C(=O)Nc2cccs2)C1", + "Oc1c(C(c2ccsc2)N2CCCCC2)sc2ncnn12", + "Cc1nc(Nc2ccccn2)sc1C(=O)N1CCSCC1", + "CC1=C(C(=O)OC(C)C)C(c2cccnc2)n2nnnc2N1", + "O=C(CCC(=O)N/N=C/c1ccc[nH]1)N/N=C/c1ccc[nH]1", + "CC1Nc2[nH]c(N)nc(=O)c2N(C(=O)c2cccnc2)C1C", + "Nc1nonc1C(=O)N/N=C/c1ccc(N2CCOCC2)cc1", + "O=c1[nH]c2ccc(S(=O)(=O)NCc3nc(C4CCCO4)n[nH]3)cc2[nH]1", + "CSCCC(C(=O)Nc1ccn2nnnc2c1)n1cccc1", + "C[S+]([O-])c1nncn1Cc1nc(N)c2c3c(sc2n1)CCCC3", + "O=C(CCCn1cnnn1)Nc1ccc(Cn2cncn2)cc1", + "CC1(C)C[C@@]2(C[C@@H]2C(=O)O)c2ccccc2O1", + "CC(=O)SCC(CC(=O)c1ccc(C)cc1)C(=O)O", + "CC(C)(O)[C@H](O)Cc1cc2ccc(=O)oc2cc1O", + "CC(O)(C(=O)O)C(O)COC(=O)/C=C/c1ccc(O)c(O)c1", + "C[C@@](OC(=O)/C=C/c1ccc(O)c(O)c1)(C(=O)O)[C@@H](O)CO", + "COc1c(O)cc2c(c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O", + "CN1CCC[C@@H]1[C@@H](O)c1c[nH]c2ccc(Br)cc12", + "O=C(NCCC1=CCCCC1)c1cncc(Br)c1", + "Cc1nc(C)n(CC(C)C(=O)Nc2ccc(Br)cc2)n1", + "Cc1nc(C)n(C(C)CNC(=O)c2cccc(Br)c2)n1", + "NC(N)=Nc1nc(CSCCN=CNS(=O)(=O)c2ccc(Br)cc2)cs1", + "CC(Cc1ccc(Cl)cc1Cl)NC(=O)N1CCNC(=O)C1", + "O=C(NNC(=O)C1CCCCC1)Nc1ccc(Cl)c(Cl)c1", + "CC(C)NC(=O)c1ccc(Cl)cc1NC(=O)C1CC1", + "Cn1nnnc1SCC(=O)Nc1cc(Cl)ccc1N1CCOCC1", + "Cc1cc(C)c(S(=O)(=O)Nc2c(C(F)F)n[nH]c2C)c(C)c1", + "CNC(=O)C1CCCN1C(=O)CNC(=O)c1ccsc1C(F)F", + "Cc1cc(CNc2nnc(C(F)F)o2)cc(N2CCCC2)n1", + "O=C(NCCC(O)C1CC1)Nc1cccc(C(F)(F)F)c1", + "NC(=O)c1ccc(C(=O)NCC2CCC(C(F)(F)F)CC2)s1", + "CC(C)c1ccc(C(=O)N2CCOC(C(F)(F)F)C2)c(=O)[nH]1", + "CC1(O)CCN(C(=O)Nc2ccc(OC(F)(F)F)cc2)CC1", + "O=C(NCC1(O)CCOCC1)Nc1ccccc1C(F)(F)F", + "OC1(CNc2nc3c(F)cccc3o2)CCCCC1", + "CC(=O)N1CCC(NC(=O)c2ccc(F)cc2)CC1", + "Cc1cc(F)ccc1S(=O)(=O)NCC(O)c1cccn1C", + "NC(=O)C1(O)CCN(C(=O)COc2ccccc2F)CC1", + "Cc1nc([C@@H]2CCCN2S(=O)(=O)Cc2cccc(F)c2)n[nH]1", + "Cc1nc(C2CCCN2S(=O)(=O)Cc2cccc(F)c2)n[nH]1", + "O=S(=O)(Cc1ccccc1F)NC[C@H]1CC[C@@H](c2ncn[nH]2)O1", + "Cc1cc(F)cc(S(=O)(=O)N2CCCC(c3n[nH]c(=O)[nH]3)C2)c1", + "NS(=O)(=O)CC1CCCN(C(=O)c2cc3nc[nH]c3cc2F)C1", + "Fc1cnc(NC[C@H]2CC[C@@H](c3nc(C4CC4)n[nH]3)O2)nc1", + "COC(=O)[C@@H](C)[C@H](c1ccc(I)c(O)c1)C1CC1", + "CC1CN(C(=O)c2n[nH]c3ccccc23)CCCO1", + "Cc1[nH]nc2cc(NC(=O)C3CCOCC3)ccc12", + "CN(CCn1cccn1)C(C(=O)O)c1ccccc1", + "CC(C)(C)c1cc(C(=O)O)nn1Cc1cccnc1", + "CN(C)S(=O)(=O)c1ccc(NCc2ccccc2)nc1", + "CCc1cc2c(N3CC(C)C(C(=O)O)C3)ncnc2s1", + "Cc1ccc2ncnc(NCC3(S(C)(=O)=O)CC3)c2c1", + "CSc1nc(N(C)CC(=O)O)c2c3c(sc2n1)CCCC3", + "Cc1sc2nc(SCC(=O)N3CCCC3)[nH]c(=O)c2c1C", + "CCc1ccc(O)c(NC(=O)CCc2nc(C)no2)c1", + "Cc1cnc(C2=NC(C)(C(C)C)C(=O)N2)c(C(=O)O)c1", + "COC(=O)c1cnc(NCCCNC(C)=O)c2ccsc12", + "CS(=O)(=O)N1CCN(C(=O)c2cccc3cc[nH]c23)CC1", + "Cc1nn(C)c2sc(C(=O)N3CCC(CC(=O)O)C3)cc12", + "O=c1[nH]ccc2c(S(=O)(=O)N3CCCNCC3)cccc12", + "CCOC(=O)c1c(SC)[nH]n2c(=O)c3c(nc12)CCCC3", + "COc1ncc(NS(=O)(=O)c2c(C)cc(C)cc2C)cn1", + "CCc1nc(C)cn1S(=O)(=O)c1ccc(NC(C)=O)cc1", + "O=S(=O)(NCC(O)c1ccc(-n2cccn2)cc1)C1CC1", + "COc1ccc(/C=N/NC2=NC(=O)C(C)(C)S2)cc1OC", + "O=S(=O)(NCc1ccc(-c2ccco2)nc1)N1CCCC1", + "N#Cc1cncc(S(=O)(=O)N(CCC(=O)O)C2CCCC2)c1", + "Cc1cnn(C)c1S(=O)(=O)NCc1ccccc1CC(=O)O", + "Cc1ccc(-c2cc(C(=O)N3CCC(S(C)(=O)=O)C3)n[nH]2)o1", + "Cc1c(S(=O)(=O)NCC(C(=O)O)c2ccccc2)cnn1C", + "CC1=NS(=O)(=O)NC(C)=C1CCC(=O)Nc1ccc(O)cc1", + "CS(=O)(=O)C1CCN(C(=O)Cn2c(=O)[nH]c3ccccc32)C1", + "Cc1cnn(C)c1S(=O)(=O)NCC(C(=O)O)c1ccccc1", + "O=C1CC(c2ccc(NS(=O)(=O)N3CCC3)cc2)CC(=O)N1", + "CCn1cc(S(=O)(=O)NCc2ccc(C(=O)O)cc2)nc1C", + "Cn1cc(C(=O)O)c(C2CCCN(S(=O)(=O)c3ccoc3)C2)n1", + "Cn1c(=O)n(C)c2cc(S(=O)(=O)N3CCCC3C(=O)O)ccc21", + "Cc1c(S(=O)(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)cnn1C", + "CCOc1ccc(S(=O)(=O)NC(C(=O)O)c2cnn(C)c2)cc1", + "Cc1cnn(C)c1S(=O)(=O)NCc1cccc(OCC(=O)O)c1", + "CN(C)S(=O)(=O)c1ccc(C(=O)NC2CCC(=O)NC2=O)cc1", + "CCSc1nnc(NC(=O)C(CC)c2ccccc2)s1", + "O=C(Nc1ccccc1O)c1cn(C2CCNCC2)nn1", + "CNC(=O)NC1CN(C(=O)Cc2ccc3cn[nH]c3c2)C1", + "O=C(CNC(=O)C1CCCN1)Nc1ccc2cn[nH]c2c1", + "CCn1cc(CNc2ncnc3c2CCC3)c(=O)[nH]c1=O", + "Cn1c(C(=O)N2CCN(c3ccncc3)CC2)c[nH]c1=O", + "Cc1cc(CNC(=O)Nc2ccc(C(N)=O)cc2)n(C)n1", + "CNC(=O)CSc1nnc(SCC(=O)NC)n1-c1ccccc1", + "COC(=O)[C@H](CCSC)NC(=O)c1cccc(-n2cnnn2)c1", + "COC(=O)C(CCSC)NC(=O)c1ccc(-n2cnnn2)cc1", + "CCc1nnc(C2CCN(c3ncnc4nc[nH]c34)CC2)s1", + "CCCCCc1cc(=O)c2ccccc2[nH]1", + "Cc1ccccc1CSCCNS(=O)(=O)c1cccs1", + "Cc1ccc(C(=O)N2CCCC(C(=O)O)C2)cc1", + "CC1(C(=O)O)CCN(C(=O)c2ccccc2)CC1", + "Cc1cccc(C(=O)N2CCCCC2C(=O)O)c1", + "Cc1cc(NC(=O)C2CCCC2)ccc1C(=O)O", + "Cc1ccccc1C(=O)N1CCCCC1C(=O)O", + "Cc1ccc(C(=O)N2CCCCC2C(=O)O)cc1", + "Cc1ccccc1C(=O)NC1CCC(C(=O)O)C1", + "CC(=O)N1CCC(C(=O)O)(c2ccccc2)CC1", + "CC1(C(=O)O)CCCCN1C(=O)c1ccccc1", + "Cc1ccc(N2CC(C(=O)O)CCC2=O)cc1C", + "O=C(O)C1CCCCC1C(=O)Nc1ccccc1", + "Cc1cccc(C(=O)NC2CCC(C(=O)O)C2)c1", + "Cc1cc(C)c(N2CC(C(=O)O)CC2=O)c(C)c1", + "CC1(C(=O)O)CCCN(C(=O)c2ccccc2)C1", + "Cc1cc(C)cc(OCCNS(=O)(=O)c2cccs2)c1", + "CC1(C)OCCC1NC(=O)c1ccc(C(=O)O)cc1", + "Cc1cc(NC(=O)C2CCOCC2)ccc1C(=O)O", + "O=C(NCC1(C(=O)O)CCC1)c1ccc(CO)cc1", + "Cc1ccc(C(=O)O)cc1NC(=O)COCC1CC1", + "COc1ccc(C2C(C(=O)O)CCC(=O)N2C)cc1", + "CC(O)(CN1C(=O)C(C)(C)c2ccccc21)C(=O)O", + "O=C(O)c1ccc(C(=O)N2CC3CCCCC3C2)o1", + "O=C(O)C1CC2CCCCC2N1C(=O)c1ccco1", + "Cc1ccc(O)c(C(=O)N2CCC(C(=O)O)CC2)c1", + "CC(C)(C)OC(=O)N1CCc2cccc(C(=O)O)c21", + "O=C(O)[C@H]1CCCCN1C(=O)OCc1ccccc1", + "O=C(O)C1CCCN(C(=O)OCc2ccccc2)C1", + "O=C(O)C1CCCCN1C(=O)OCc1ccccc1", + "O=C(O)[C@@H]1CCCCN1C(=O)OCc1ccccc1", + "CC(C)(C)OC(=O)N1c2ccccc2CC1C(=O)O", + "CC(C)(C)OC(=O)N1Cc2ccccc2[C@@H]1C(=O)O", + "CC(C)(C)OC(=O)N1Cc2ccccc2C1C(=O)O", + "CC(C)(C)OC(=O)N1c2ccccc2C[C@H]1C(=O)O", + "O=C(O)[C@@H]1CCCN(C(=O)OCc2ccccc2)C1", + "Cc1ccc(S(=O)(=O)N2CC3CCC2C3)cc1C(=O)O", + "Cc1ccc(S(=O)(=O)NC2C=CC(C(=O)O)C2)cc1C", + "O=C(NCC1(O)CSCCSC1)c1ccc2c(c1)OCO2", + "CCCN(CC(=O)O)C(=O)C1COc2ccccc2O1", + "COc1ccccc1C(=O)N1CCOCC1CC(=O)O", + "Cc1ccc(NC(=O)[C@@H]2CC[C@H](C(=O)O)O2)c(C)c1O", + "COc1cc(C(=O)O)ccc1S(=O)(=O)NC1CC=CCC1", + "COc1cc(C(=O)O)cc(NS(=O)(=O)C2=CCCCC2)c1O", + "O=C1Nc2ccc(O)cc2O[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O", + "O=C1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Oc2ccccc2N1O", + "NC(=O)C1CCN(CC(=O)Nc2ccc(Br)cc2)CC1", + "COc1ccc(Br)c(C(=O)NCC2(O)CSCCSC2)c1", + "CC1CCN(CC(=O)Nc2cc(Cl)cc(Cl)c2)CC1", + "Cc1nn(CCNS(=O)(=O)c2ccc(Cl)cc2)c(C)c1C", + "Cc1cc(C)n(CC(C)NS(=O)(=O)c2ccc(Cl)cc2)n1", + "Cc1cc(S(=O)(=O)NCCCn2ccnc2)c(C)cc1Cl", + "NC(=O)C1(O)CCCN(CC(=O)Nc2ccccc2Cl)C1", + "CC(C)c1ncc(Cl)c(C(=O)N2CCC(C)(C(=O)O)C2)n1", + "CC(C)(C)OC(=O)NCCNc1nc2cc(Cl)ccc2o1", + "CCOC(=O)N1CCN(C(=O)Nc2cccc(Cl)c2)CC1", + "Cc1cc(Cl)cc2sc(NCCN3CCOCC3)nc12", + "CCCCn1nnc(NC(=O)COc2ccc(Cl)cc2C)n1", + "COC1CC(N(C)S(=O)(=O)c2ccc(OCC(=O)O)c(Cl)c2)C1", + "COc1cc(S(=O)(=O)NC(C)C2CCOC2)c(Cl)cc1C(=O)O", + "CN(C)c1cccc(S(=O)(=O)N2CCC(F)(F)C(C(=O)O)C2)c1", + "Cn1cc(C(=O)NC2CCN(CC(F)(F)F)CC2)ccc1=O", + "O=C(Cn1nc(C(F)(F)F)cc1C1CC1)NCC1CCCO1", + "CC(NC(=O)c1ccoc1)C(=O)N1CCN(CC(F)(F)F)CC1", + "COc1ncc(C)cc1NC(=O)N1CCC(O)(C(F)(F)F)CC1", + "O=C(Nc1cc(C(F)(F)F)ncn1)N1CCN(C2CCC2)CC1", + "O=C(Nc1ccc(F)nc1)N1CC2CCCC(C2)C1", + "Cc1cc(C)n(CCNS(=O)(=O)Cc2cccc(F)c2)n1", + "O=C(O)CCC1CCCN(C(=O)Nc2cncc(F)c2)C1", + "CC(=O)OC(C)(C)C(=O)Nc1cc2c(cc1F)N(C)S(=O)(=O)N2C", + "O=C(NC1CCOCC1)N1CCN(c2ncc(F)cn2)C(=O)C1", + "O=C(Cc1ccc(F)cc1)NCC1(O)CSCCSC1", + "CCC(C)N(CC(=O)O)C(=O)Cc1ccccc1F", + "CC(C)(C)OC(=O)NC(Cc1cccc(F)c1)C(=O)O", + "CC(C)(C)OC(=O)NC(Cc1ccccc1F)C(=O)O", + "CC(C)(C)OC(=O)NC(CC(=O)O)c1ccc(F)cc1", + "Cc1cc(F)ccc1S(=O)(=O)N1CCC(C)CC1C(=O)O", + "CC(C)(C)OC(=O)N[C@@H](Cc1ccc(O)c(F)c1)C(=O)O", + "Cc1cc(C)nc(C(=O)NC2CC(CC(=O)O)C2)c1", + "O=C(NOCc1cccnc1)[C@]12CCC[C@H]1OCC2", + "O=C(O)CCC1CCCN(C(=O)c2cccnc2)C1", + "O=C(O)CC(NC(=O)C1CCCC1)c1ccccn1", + "COc1cccc(CNC(=O)C2CCC(=O)NC2)c1", + "Cc1cccc(NC(=O)N2CCC(C(=O)O)CC2)c1", + "Cc1cccc(NC(=O)N2CCCC(C(=O)O)C2)c1", + "COCc1cncc(C(=O)N2CCCC(C(=O)O)C2)c1", + "CC1(C)CC(NC(=O)c2cccc(C(=O)O)n2)CCO1", + "O=C(O)CC1CCN(C(=O)c2cc(C3CC3)on2)CC1", + "O=C(O)c1ccc(CNC(=O)N2CCCC(O)C2)cc1", + "COC(=O)c1csc(NC(=O)C2(C)CCN(C(C)=O)C2)c1", + "Cc1ccccc1S(=O)(=O)NC(=O)C1CCN(C)C(=O)C1", + "COc1c(C)cc(C)cc1S(=O)(=O)Nc1c(C)noc1C", + "CCOC(=O)CNC(=O)c1ccnc(OC2CCSC2)c1", + "COCCNS(=O)(=O)c1ccc(-c2c(C)noc2C)cc1", + "N[C@@H](CCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)O", + "COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(=O)O", + "CCNS(=O)(=O)c1ccc(CNC(=O)C2(C(=O)O)CC2)cc1", + "COc1cc(C#N)ccc1S(=O)(=O)N[C@@H](CC(C)C)C(=O)O", + "Cc1noc(C)c1S(=O)(=O)NCC(O)(c1ccco1)C1CC1", + "COC1(C(=O)O)CCN(S(=O)(=O)c2ccc(C(N)=O)cc2)CC1", + "O=C(NCC1CCCNC1)c1n[nH]c2ccccc12", + "O=C(NCCc1ccc2cn[nH]c2c1)N1CCCC1", + "Cc1nn(C)c2ncc(NC(=O)[C@H]3CC3(C)C)cc12", + "CC1(NC(=O)Nc2ccn3ccnc3c2)CCCOC1", + "CC(C)[C@@H](CO)NC(=O)c1cc(-c2ccncc2)n[nH]1", + "CS(=O)(=O)N1CCC(CNc2ncnc3ccccc23)C1", + "NS(=O)(=O)CCc1cn(-c2cccc3c2CCCC3)nn1", + "CSCCC(CO)NC(=O)c1cc(-c2ccccn2)n[nH]1", + "Cc1cc(C)n(NC(=S)NC(=O)CC(C)C)c(=O)c1C#N", + "Cc1nc(N2CCCC2)nc(C)c1NS(=O)(=O)c1cccs1", + "O=C(CN1CCC[C@@H]1CO)Nc1ccc2[nH]c(=O)[nH]c2c1", + "COC(=O)C(C)(C)CCNC(=O)c1ccnc2nc[nH]c12", + "CCc1nnc(NC(=O)CN2C(=O)C3CCCCC3C2=O)s1", + "O=S(=O)(Nc1cnn(CC2CCCCO2)c1)c1cccnc1", + "Cc1cc(NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)n(C)n1", + "Cc1nc(C2CN(c3ncnc4c3CCCC4)C2)n[nH]1", + "CN1CCN(c2cc(C(=O)Nc3cn[nH]c3)ccn2)CC1", + "Cc1cc(=O)[nH]c(N2CCCC(Nc3cnccn3)C2)n1", + "CCn1nccc1CN(CCO)c1ncnc2onc(C)c12", + "CCCOc1ccc(C(=O)NC(=S)Nc2nnn(CC)n2)cc1", + "COCCn1cc(NS(=O)(=O)c2cnc3c(c2)c(C)nn3C)cn1", + "Cc1ccc(C2(C(=O)O)CCOCC2)cc1C", + "Cc1c(C)c2c(c(C)c1O)CC[C@](C)(C(=O)O)O2", + "COc1cc(/C(C)=C/C(C)CC(=O)O)oc(=O)c1C", + "O=C(O)Cc1cc(O)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O", + "CC(=O)c1c(O)cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1O", + "COc1cc(C(=O)O)ccc1OC1OC(CO)C(O)C(O)C1O", + "CC(C)C[C@H](NC(=O)CNC(=O)c1cc(Cl)ccc1Cl)B(O)O", + "O=C(O)CCCc1ccc(N(CCCl)CCCl)cc1", + "C[Si](C)(C)CCOCn1ccc2c(Cl)c(C(=O)O)cnc21", + "NC(=O)[C@H](CCCN=C(N)CCl)NC(=O)c1ccccc1", + "O=C1NC(=O)C2(CCCN(C(=O)C3CCC(F)(F)CC3)C2)N1", + "O=C1NC(=O)[C@@H]2CN(C(=O)NCC3CCCCC3(F)F)C[C@H]12", + "CS(=O)(=O)c1ccnc(NC(=O)NCCC2CCC(F)(F)C2)c1", + "O=C(Cn1cc(NC(=O)N2CCC(F)(F)C2)cn1)N1CCOCC1", + "O=C(CCC(F)(F)F)N1CCCC(c2n[nH]c(C3CC3)n2)C1", + "Cc1ncc(C(=O)NC2CCCN(CC(F)(F)F)C2)c(C)n1", + "O=C(Cn1nc(C(F)(F)F)cc1C1CC1)NN1CCCCC1", + "CC(C)(C)NC(=O)C1CCN(c2cc(C(F)(F)F)ncn2)C1", + "Cc1c(NC[C@H]2CCCN2S(C)(=O)=O)nn2c(C(F)(F)F)nnc2c1C", + "O=C(O)CS(=O)(=O)CCN1CCN(c2ccc(F)cc2)CC1", + "CS(=O)(=O)N1CCCN(C(C(=O)O)c2ccc(F)cc2)CC1", + "CC(=O)Nc1cc(S(=O)(=O)NC(C)(C)CCC(=O)O)ccc1F", + "Cc1cc(F)ccc1Cn1cc(C(C)(C)NS(C)(=O)=O)nn1", + "Cc1cc(C#N)c(=O)[nH]c1C(=O)NCCCC(C)C", + "Cn1nc(C(C)(C)C)cc1NS(=O)(=O)c1ccccc1", + "Cc1cc(C)cc(C(C)NS(=O)(=O)c2cn(C)cn2)c1", + "CCS(=O)(=O)NCCn1nc(-c2ccsc2)cc1C1CC1", + "Cc1nn(CCNS(=O)(=O)C2CC2)c(C)c1-c1cccs1", + "CC(O)C(=O)NC(C)(CO)Cn1cnc2ccccc21", + "NCCOc1ccc(NC(=O)C2CCC(=O)NC2)cc1", + "CC1(C)C[C@H]2CN(C(=O)Cc3cc(=O)[nH]c(=O)[nH]3)C[C@H]21", + "NC(=O)C1(NC(=O)c2cc(C3CC3)no2)CCCCC1", + "O=C(O)CCCCNC(=O)C1CCc2ncncc2C1", + "Cc1ncc(NC(=O)C(=O)N[C@H]2C[C@H]3CC(CO)C[C@H]32)s1", + "CCc1ccc(O)c(NS(=O)(=O)c2c(C)nn(C)c2C)c1", + "CCc1ccccc1S(=O)(=O)Nc1nnc(C(C)(C)C)o1", + "CS(=O)(=O)N1CCC(CNc2nc3ccccc3o2)CC1", + "Cn1cc(S(=O)(=O)NCC2(c3cccs3)CCOCC2)cn1", + "CS(=O)(=O)c1cccc2sc(NCCN3CCOCC3)nc12", + "Cc1sc2nc(SCCCC(=O)NCCO)[nH]c(=O)c2c1C", + "CN1c2ccc(NC(=O)C3CCOCC3)cc2N(C)S1(=O)=O", + "Cc1cc2c(cc1NC(=O)C1CCOC1)N(C)S(=O)(=O)N2C", + "Cc1cnc(C)c(N2CCC(c3ncc[nH]3)CC2)n1", + "Cc1cc(=O)[nH]c(CNc2cc(CC(C)C)ncn2)n1", + "CS(=O)(=O)N1CCC(CNc2ncnc3cnccc23)CC1", + "CCC(=O)N1CCC(NC(=O)Nc2ccc(C(N)=O)nc2)C1", + "CNS(=O)(=O)N1CCN(C(=O)Cc2c[nH]c3ncccc23)CC1", + "COc1ccnc(N2CCN(S(=O)(=O)c3cn[nH]c3C)CC2)c1", + "[N-]=[N+]=Nc1ccccc1COC(=O)NCCCC[C@H](N)C(=O)O", + "COc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1S(N)(=O)=O", + "Cc1cccc(-c2nc(NC(=O)CSC(C)(C)C)n[nH]2)n1", + "Cc1nc(N2CCN(C(=O)c3cn[nH]c3C)CC2)sc1C", + "CCCn1nnnc1NCc1ccc2c(c1)n(C)c(=O)n2C", + "Cc1cccc(C(=O)NC(CC(C)C)C(=O)O)c1", + "O=C(O)CC1CCN(C(=O)CCc2ccsc2)CC1", + "COc1ccc(C(=O)N[C@H](CC(C)C)C(=O)O)cc1", + "Cc1occc1C(=O)NC1CCCCCC1C(=O)O", + "COc1ccc(C(=O)NC(CC(C)C)C(=O)O)cc1", + "COc1cccc(C(=O)NC(CC(C)C)C(=O)O)c1", + "CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)O", + "CC(C)(C)OC(=O)NC[C@@H](C(=O)O)c1ccccc1", + "CN(C(=O)OC(C)(C)C)[C@@H](C(=O)O)c1ccccc1", + "CC(C)(C)OC(=O)N[C@H](CC(=O)O)c1ccccc1", + "CC(C)(C)OC(=O)N[C@@H](CC(=O)O)c1ccccc1", + "CC(NC(=O)OC(C)(C)C)c1cccc(C(=O)O)c1", + "C[C@H](NC(=O)OC(C)(C)C)c1cccc(C(=O)O)c1", + "CC(NC(=O)OC(C)(C)C)c1ccc(C(=O)O)cc1", + "C=CCC(C)NS(=O)(=O)c1cc(C(=O)O)cc(C)c1C", + "CC(C)S(=O)(=O)NC(=O)c1ccc2c(c1)C(C)(C)CO2", + "CSc1ccc(C(NC(=O)OC(C)(C)C)C(=O)O)cc1", + "COc1ccc(S(=O)(=O)NC(=O)C(C)OCC2CC2)cc1", + "O=C(O)c1ccc(CCNS(=O)(=O)CC2CCCO2)cc1", + "O=C(O)c1ccc(CS(=O)(=O)NCCC2CCCO2)cc1", + "Cc1ccc(S(=O)(=O)N2CCOC(CC(=O)O)C2)cc1C", + "CC(C)C(C)CC(=O)NS(=O)(=O)c1ccc2c(c1)OCO2", + "CC(C)(C)OC(=O)N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O", + "COc1ccccc1S(=O)(=O)NCC1(C(=O)O)CCOCC1", + "COc1ccc(S(=O)(=O)N2CCC(C(=O)O)CC2)c(OC)c1", + "COc1ccccc1S(=O)(=O)N1CCC(OCC(=O)O)CC1", + "Cc1oc(C(=O)N2CCCCC2CC(=O)O)cc1S(C)(=O)=O", + "COc1ccc(S(=O)(=O)N(C)C2CCOC2)c(CC(=O)O)c1", + "COc1cc(C(=O)NC2CCS(=O)(=O)C2)cc(OC)c1OC", + "COc1cc(S(=O)(=O)NC2CCCOC2)cc(C(=O)O)c1OC", + "O=S(=O)(O)ON=C(Cc1ccccc1)SC1OC(CO)C(O)C(O)C1O", + "CC(C)C1(CNC(=O)Nc2cc(=O)n(C)cc2Br)CC1", + "CC(C)CC1COCCN1C(=O)Nc1ccncc1Br", + "C[C@@H]1CCC[C@H](C)N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1", + "O=C(C1CCC(F)(F)CC1)N1CCCC(c2nc(=O)[nH][nH]2)C1", + "CN=S(=O)(c1ccc(NC(=O)N2CCC(F)(F)C2)cc1)N(C)C", + "CC1(C)CC(NC(=O)C(F)(F)F)CC(C)(CNC(=O)C(F)(F)F)C1", + "CC(C)C(=O)Nc1nc(CC(=O)N2C[C@@H](F)C[C@H]2CO)cs1", + "CCOc1ccc(S(=O)(=O)NCC2(O)CCOCC2)cc1F", + "CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(N)=S", + "COC1(C(=O)Nc2csc(C(N)=O)c2)CCCCCC1", + "CCc1ccc(C(=O)N2CCCN(CC(=O)O)CC2)s1", + "Cc1cccc(CNC2(C(N)=O)CCS(=O)(=O)CC2)c1", + "CCN(C(=O)N[C@@H](CCSC)C(=O)O)c1ccccc1", + "O=C(NCC1CCN(S(=O)(=O)C2CC2)CC1)c1ccsc1", + "CCS(=O)(=O)N1CCN(C(C(=O)O)c2ccccc2)CC1", + "O=C(O)c1cccc(CCNS(=O)(=O)N2CCCCC2)c1", + "Cc1cc(S(N)(=O)=O)cc(C(=O)NCC2CCCO2)c1C", + "CC1CCCN1S(=O)(=O)N[C@H](Cc1ccccc1)C(=O)O", + "COc1ccccc1NC(=O)C1CCCN(S(C)(=O)=O)C1", + "O=C(NCc1cccs1)N1CCOC2(CCS(=O)(=O)CC2)C1", + "CS(=O)(=O)N1CCN(CCOc2cccc(C(=O)O)c2)CC1", + "CC(=O)Nc1ccc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)O)cc1", + "CNS(=O)(=O)C1CCN(S(=O)(=O)c2cccc3c2OCC3)CC1", + "CC#CCCCC(=O)Nc1c(C(N)=O)n[nH]c1C(C)C", + "CC(=O)N1CCCN(C(=O)Nc2ccncc2C)CC1", + "CCCS(=O)(=O)N1CCN(c2nc3ccccc3[nH]2)CC1", + "COCc1nnc(NC(=O)C(CC(C)C)n2cccc2)s1", + "CC1(C)CC(NC(=O)Nc2ccc(C(N)=O)nc2)CCO1", + "O=C([C@@H]1C[C@H]2CC[C@@H]1O2)N1CCC(c2n[nH]c(=O)[nH]2)CC1", + "CN(C)C(=O)c1cc(NC(=O)NC2(C)CCOC2)ccn1", + "CN(C)C(=O)C1(CNC(=O)c2cc(C(=O)O)[nH]n2)CCCC1", + "COC(=O)c1csc(S(=O)(=O)N2CCN(C(C)C(=O)NC(N)=O)CC2)c1", + "Cc1cc(C)c(CNc2nc(C(C)(C)C)ns2)c(=O)[nH]1", + "Cn1cc(CNC(=O)Nc2cnc(C(C)(C)C)nc2)cn1", + "CCn1cc(CC(=O)N2CCCC(c3ncc[nH]3)C2)nn1", + "CN(C(=O)c1n[nH]nc1-c1ccnn1C)C1CC(C)(C)C1", + "Cc1cc(C)n(CC(=O)NC[C@H]2CC[C@@H](c3ncn[nH]3)O2)n1", + "Cc1nc(C(C)(C)C)[nH]c(=O)c1C(=O)NC(C)c1ncn[nH]1", + "Cc1nc([C@@H]2CC[C@H](CNC(=O)c3cnn(C)c3C)O2)n[nH]1", + "Cn1ncc2c(N3CCC(NS(=O)(=O)C4CC4)CC3)ncnc21", + "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O", + "Cc1cnc(NC(=O)CC2(Cn3cnnn3)CCCCC2)s1", + "CC(C)Cc1cc(-c2nn3c(CSC(C)C)nnc3s2)n[nH]1", + "OCC1OC(OCCc2ccc(O)c(O)c2)C(O)C(O)C1O", + "OCCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c1", + "CC(C)(C)OC(=O)N1CCC(Nc2cc(Cl)ncn2)CC1", + "CC(C)Cn1ncc(NC(=O)N2CCNC(=O)C2C)c1C(F)F", + "O=C(O)CC1CCN(C(=O)C2CCC(F)(F)CC2)CC1", + "Cc1cc(CC(C)NC(=O)N2CCC(O)(C(F)(F)F)CC2)n[nH]1", + "CC(C)[C@H](NC(=O)N1CCOC(c2ccnn2C)C1)C(F)(F)F", + "CCc1ncnc(N2CCCN(S(=O)(=O)C3CC3)CC2)c1F", + "Cc1nc(N2CC(N(C)C(=O)OC(C)(C)C)C2)[nH]c(=O)c1F", + "C[C@@H](N)C1CCC(C(=O)Nc2ccncc2)CC1", + "CC(C)(C)c1ncc(NC(=O)C2CCOCC2)cn1", + "Cc1nn(C)c(C)c1CC(=O)N(CC(=O)O)CC1CC1", + "Cc1n[nH]c(C)c1CC(=O)N1CCCCC1CC(=O)O", + "CN(C)c1ccc(C(=O)NCC2(O)CCOCC2)cn1", + "Cc1cnn(CCC(=O)N2CCC(CC(=O)O)CC2)c1", + "Cc1nn(C)c(C)c1CCC(=O)N1CCCC1C(=O)O", + "Cc1ncccc1C(=O)NCC1CCN(S(C)(=O)=O)CC1", + "Cc1ccc(S(=O)(=O)NC(=O)NN2CCCCCC2)cc1", + "O=C(NCC1(N2CCOCC2)CCSCC1)c1ccno1", + "CCOCCCNS(=O)(=O)c1cc(-c2cc(C)[nH]n2)sc1C", + "COC1CCCC(NC(=O)CCn2cc[nH]c(=O)c2=O)C1", + "COc1cc(C(=O)OCCCCN=C(N)N)cc(OC)c1O", + "CCNC(=O)CN1CCN(S(=O)(=O)c2cc(C(=O)O)sc2C)CC1", + "CN(C)C(=O)CN1CCC(NC(=O)c2ccnnc2)CC1", + "CN(C)C(=O)c1cc(NC(=O)N2CC(N(C)C)C2)ccn1", + "CCCS(=O)(=O)NC1CC(N(C)c2ncnc3[nH]ccc23)C1", + "CC(C)CC(C)OC(=O)NC(C)c1nnc2c(=O)[nH]ccn12", + "CC1CN(Cc2nc3c([nH]2)c(=O)n(C)c(=O)n3C)CC(C)O1", + "CCCC(=O)NCC(=O)Nc1cnc(N2CCOCC2)nc1", + "CC(C)C(NC(=O)N1CCN(c2ncccn2)CC1)C(=O)O", + "CN1CCN(C(=O)Nc2ccc3c(c2)N(C)S(=O)(=O)N3C)CC1", + "CCc1nc(C(C)NC(=O)NC2CCCc3cn[nH]c32)n[nH]1", + "Cn1c(-c2ccn[nH]2)nnc1N1CCC(N2CCCS2(=O)=O)CC1", + "COc1cccc(C(=O)NC(CO)CC(C)C)c1", + "CC1(C(=O)O)CCCN(C(=O)C2CC=CCC2)C1", + "O=C(NC1(C(=O)O)CCCC1)C1CC12CCCC2", + "O=C(O)C1CCCN(C(=O)C2CC23CCOCC3)C1", + "CCOc1ccc(S(=O)(=O)NC(=O)CC(C)(C)C)cc1", + "CSCCC(NS(=O)(=O)c1ccc(C(C)C)cc1)C(=O)O", + "O=C(O)C1(C(=O)NCC2CCS(=O)(=O)C2)CC2(CCC2)C1", + "CC(C)CN(CC(C)C)C(=O)c1cncc(O)c1", + "CC1CC(NC(=O)Nc2cnc(C(C)(C)C)nc2)C1", + "COc1ccc(NC(=O)NCC2CCN(C)CC2)cn1", + "CN(Cc1ccn[nH]1)C(=O)CCC(=O)NC1CCCC1", + "Cc1[nH]ncc1CNC(=O)N1CCCCC1CCC(=O)O", + "COCc1cc(NC(=O)NC2CCOC(C)(C)C2)ncn1", + "COC(=O)c1cc(NC(=O)NCC2(C(C)C)CC2)n(C)n1", + "CCc1ncncc1C(=O)NC1CCN(S(=O)(=O)CC)CC1", + "O=C(c1cn[nH]c1)N1CCC(S(=O)(=O)N2CCCCC2)CC1", + "CC(C)NC(=O)NS(=O)(=O)c1cnccc1N1CCCCC1", + "CCCOCC(=O)N1CCCC1c1n[nH]nc1C(=O)OCC", + "COC(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)c1ccc(C)cc1", + "Cn1cc(N2CCC(NS(=O)(=O)C3CC3)CC2)c(=O)n(C)c1=O", + "CN(CC(=O)NC1CCC(Oc2ncccn2)CC1)S(C)(=O)=O", + "CC(C)[C@H](N)C(=O)OCC(CO)OCn1cnc2c(=O)nc(N)[nH]c21", + "CC1(C)CCCC2(C)C=C(C(=O)O)C(O)CC12", + "Cc1c(O)cc(CC(O)C(C)C(O)C(C)C)oc1=O", + "CCC(C)(C(=O)C[C@H]1C(=O)O[C@](C)(O)[C@@H]1C)C(=O)OC", + "O=C(NS(=O)(=O)CC1CCCCC1)C1CCCC1C(F)F", + "O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O", + "O=C1COC2(CCN(C(=O)NC3CCCCC3)CC2)N1", + "CCn1cc(S(=O)(=O)N2CCC(O)(C(C)(C)C(=O)O)CC2)cn1", + "O=C(CN1CCC(c2ncn[nH]2)CC1)N1CCCCC1", + "O=S(=O)(NC1CCCN(Cc2nnc3n2CCC3)C1)C1CC1", + "COCCn1nc(C)c(NC(=O)N2CCNC(=O)C2C)c1C", + "CCCc1nsc(N(C)Cc2cc(C(C)(C)C)n[nH]2)n1", + "CCOC(CC)C(=O)N1CCC2(CC1)CC2C(=O)O", + "CC1COCCN1C(=O)CC1(CC(=O)O)CCCC1", + "CC(C)(C)OC(=O)N1C2CCCCC2C[C@H]1C(=O)O", + "CC(C)(C)OC(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21", + "CC(C)(C)OC(=O)N1CCC2(CC1)CC(C(=O)O)C2", + "CC(C)(C)OC(=O)N1CC(C(=O)O)C2(CCCC2)C1", + "CC(C)(C)OC(=O)N1CC2(CCCC2)C[C@H]1C(=O)O", + "C=CCC1(C(=O)O)CCN(C(=O)OC(C)(C)C)CC1", + "O=C(O)CCN(CC1CCCO1)C(=O)C1CCCOC1", + "CC(NC(=O)NC1CC(C(=O)O)C1)C1CCCCC1", + "CC(C)CS(=O)(=O)NCC(c1ccoc1)N1CCSCC1", + "CC(O)(CO)CNC(=O)C1CCCN(C(=O)C2CC2)C1", + "CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O", + "CCOC(=O)N1CCC(NC(=O)CC(C)CC(=O)O)CC1", + "CC(C)CC(C)n1nccc1NC(=O)N1CC(C)C1", + "Cn1nccc1NC(=O)NC(C)(CO)C1CCCCC1", + "CCc1nn(C)cc1NC(=O)NCC1(O)CCCCC1", + "CC1(C)CC(NC(=O)Nc2nnc(C(C)(C)C)s2)CCO1", + "CC(C)n1ncnc1CNS(=O)(=O)CC12CCC(CC1)C2", + "CCCc1nnsc1C(=O)NC1CCN(CCOC)CC1", + "CC(C)(C)c1nnc(N2CCCC(NS(=O)(=O)C3CC3)C2)s1", + "CC(C)NS(=O)(=O)c1cnccc1N1CCN(CCO)CC1", + "CC[C@H](CO)NC(=O)Nc1ccc(S(=O)(=O)NC(C)(C)C)cn1", + "CC(=O)NCCCNC(=O)C1CSCN1C(=O)C(C)(C)C", + "CC(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(CO)C(=O)O", + "C[C@H]1O[C@H](OC2[C@@H](O)[C@@H](O)C(O)[C@H](O)[C@H]2O)[C@@H](N)C[C@@H]1N=C(N)C(=O)O", + "CC(C)CC1CN(C)CCN1C(=O)CCc1cn[nH]n1", + "O=C(O)CCC1CCCN(S(=O)(=O)CCC2CCC2)C1", + "O=C(NCC1(OCCO)CCSCC1)C1CCOCC1", + "CCC(CC)(CNC(=O)N1CCC(C)(C(=O)O)C1)OC", + "CCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O", + "O=C(O)CCCCCCCCCCCCC(=O)O", + "CCCCCCCCCCCCCCOS(=O)(=O)O", + "O=C(O)c1cc(C(=O)O)c2c(n1)C(=O)C(=O)c1cc(C(=O)O)[nH]c1-2", + "O=c1oc2c(O)c(O)cc3c(=O)oc4c(O)c(O)cc1c4c23", + "O=c1c(Cl)c(Cl)cnn1-c1cc(Nc2c(F)cccc2F)ncn1", + "O=C(Nc1ccc(Cl)c(-c2nc3ncccc3o2)c1)C(F)(F)F", + "Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(Br)cc23)c1F", + "O=C(NNc1cccc(Cl)n1)c1cn2cc(C(F)(F)F)cc(Cl)c2n1", + "O=C(Nc1nccs1)c1ccc(-c2ccc(Cl)cc2Cl)o1", + "Clc1ccc(-n2nnnc2-c2cnoc2-c2cccs2)cc1", + "O=C(Nc1cc(-c2ccsc2)no1)c1ccc(F)c(F)c1", + "O=C(Nc1cc(-c2cccs2)no1)c1cc(F)cc(F)c1", + "N#Cc1ccccc1S(=O)(=O)Nc1cc(F)c(F)cc1C(=O)O", + "O=C(O)c1nnn(-c2cc(F)cc(F)c2)c1-c1ccccn1", + "O=C1NC(=O)/C(=C\\c2ccc(-c3ccc(F)cc3)o2)S1", + "O=C(O)Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1", + "O=C1c2ccccc2-c2n[nH]c3cccc1c23", + "O=C(O)c1cc(SSc2ccc([N+](=O)[O-])c(C(=O)O)c2)ccc1[N+](=O)[O-]", + "O=C1c2ccccc2C(=O)c2c(O)cccc21", + "O=C1c2ccccc2C(=O)c2cc(O)ccc21", + "O=C1c2ccccc2C(=O)c2c(O)c(O)cc(O)c21", + "O=C1c2ccccc2C(=O)c2c1cc(O)c(O)c2O", + "O=C(O)c1cc(O)c2c(=O)c3cc(O)ccc3oc2c1", + "N#Cc1cc(Br)cc(S(=O)(=O)NC(=O)Cc2ccc(F)cn2)c1", + "O=c1[nH]c2ccccc2c(=O)n1-c1ccc(Br)cc1", + "O=C(Nc1nc(-c2ccc(Br)cc2)cs1)c1ccco1", + "CN1C(=O)c2ccc(NC(=O)c3ccc(Br)o3)cc2C1=O", + "N#Cc1ccc(NC(=O)Nc2ccccc2Br)c2n[nH]nc12", + "O=C(Nc1cc(Cl)ccc1O)Nc1cc(C(F)(F)F)ccc1Cl", + "COC(=O)c1cccc(NC(=O)c2cc(F)c(Cl)nc2Cl)c1", + "O=C(Nc1ccc2c(c1)OCO2)c1ccc(Cl)c(Cl)c1", + "CSc1nc2cc(Oc3cccc(Cl)c3Cl)c(Cl)cc2[nH]1", + "O=C1Nc2ccc(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)O1", + "O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1ccc(O)cc1F", + "Fc1ccc(Nc2nnc(-c3ccc(Cl)cc3)s2)cc1", + "Fc1ccc(Nc2nc(-c3cccc(Cl)c3)cs2)nc1", + "O=C(O)CCn1c(O)c(C2=c3cc(Cl)ccc3=NC2=O)sc1=S", + "O=C(Nc1nc(-c2ccccc2)cs1)c1ccc(Cl)s1", + "O=C(O)c1nnn(-c2ccc(Cl)cc2)c1-c1ccncc1", + "O=C(Nc1nnc(-c2cccnc2)s1)c1ccc(Cl)cc1", + "O=C(Nc1ccc(-n2cnnn2)cc1)c1ccc(F)cc1F", + "Cc1cccc2sc(NC(=O)c3nccc(C(F)(F)F)n3)nc12", + "N#Cc1ccc(NCc2cc(F)cc(C(F)(F)F)c2)cn1", + "O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1NNC(=S)Nc1ccc(F)cc1", + "O=C(Nc1nc(-c2ccc(F)cc2)cs1)c1cccs1", + "Fc1ccc(-c2nnc3n2N=C(c2cccs2)CS3)cc1", + "O=C(O)Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1", + "O=C(Nc1ccc(-c2nn3cnnc3s2)cc1)c1cccs1", + "Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)O)cc21", + "Cn1cnc2c(F)c(Nc3ccc(Br)cc3F)c(C(=O)O)cc21", + "O=C(Nc1cc(-c2ccccn2)no1)c1ccccc1Br", + "O=C(Nc1cnc(-c2ccccc2)nc1)c1ccc(Br)o1", + "O=C(Nc1nc(-c2ccccc2)ns1)c1cccc(Br)c1", + "COc1cc(-n2c(=S)[nH]c3ccccc3c2=O)c(Cl)cc1Cl", + "O=S(=O)(Nc1cccc2cccnc12)c1ccc(Cl)c(Cl)c1", + "Cc1c(Cl)c(C)[n+]([O-])c(Cl)c1-c1noc(-c2cc(O)c(O)c([N+](=O)[O-])c2)n1", + "O=C(CSc1nc(=O)n2cc(Cl)ccc2n1)c1ccccc1", + "O=C(Nc1nc(-c2ccccc2)ns1)c1ccccc1Cl", + "O=C(Nc1nc(-c2ccncc2)cs1)c1cccc(Cl)c1", + "O=C(Nc1ccc(Cl)c(C(=O)O)c1)c1ccc2c(c1)OCO2", + "O=C(COc1ccccc1)Nc1nc2c(F)cc(F)cc2s1", + "O=C(Nc1cc(F)ccc1F)c1ccc(-n2cccn2)nc1", + "NS(=O)(=O)c1ccc(-c2noc(-c3ccc(C(F)(F)F)cc3)n2)cc1", + "O=C(Nc1ccc(-c2ccn[nH]2)cc1)c1nccc(C(F)(F)F)n1", + "Cc1nc(-c2c(C(F)(F)F)oc3cc(O)cc(C)c3c2=O)cs1", + "NC(=O)c1cc(NC(=O)c2ccccc2OC(F)(F)F)ccc1F", + "O=C(Nc1cc(C(F)(F)F)ccc1O)Nc1cc(C(F)(F)F)ccc1O", + "Cc1ccc(-n2c3c(c(=O)[nH]c2=O)C(C(F)(F)F)(C(F)(F)F)NC(=O)N3)cc1", + "C=Cc1cc(O)cc2nc(-c3ccc(O)c(F)c3)oc12", + "O=C(O)c1cc(-c2ccncc2)nc2ccccc12", + "O=C(O)c1cc(-c2cccnc2)nc2ccccc12", + "O=C(O)c1cc(-c2ccccn2)nc2ccccc12", + "N#Cc1cccc(C(=O)Nc2cccc(-c3nn[nH]n3)c2)c1", + "O=c1c(-c2ccccc2)coc2cc(O)ccc12", + "O=c1cc(-c2ccccc2)oc2cc(O)ccc12", + "O=C1/C(=C/c2ccc(O)cc2)Oc2cc(O)ccc21", + "O=c1cc(-c2ccccc2O)oc2ccc(O)cc12", + "O=c1cc(-c2ccc(O)cc2)oc2cc(O)ccc12", + "O=c1cc(-c2ccc(O)cc2)oc2cccc(O)c12", + "O=c1cc(-c2ccccc2)oc2c(O)c(O)ccc12", + "O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12", + "O=c1cc(-c2ccccc2)oc2cc(O)cc(O)c12", + "O=c1c(O)c(-c2ccc(O)cc2)oc2ccccc12", + "O=c1cc(-c2ccccc2)c2c(O)cc(O)cc2o1", + "O=C1/C(=C/c2ccc(O)c(O)c2)Oc2ccccc21", + "O=c1c(O)c(-c2ccccc2)oc2cc(O)ccc12", + "O=c1cc(-c2ccccc2)c2ccc(O)c(O)c2o1", + "Cc1c(O)cc2c(c1O)C(=O)c1ccccc1C2=O", + "O=c1cc(-c2ccccc2)c2cc(O)c(O)cc2o1", + "O=c1c(O)c(-c2ccccc2)oc2ccc(O)cc12", + "O=c1cc(-c2ccc(O)c(O)c2)oc2ccccc12", + "Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O", + "O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12", + "O=C1c2ccccc2C(=O)c2c1cc(O)c(CO)c2O", + "O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)ccc12", + "O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12", + "O=c1cc(-c2ccccc2)oc2cc(O)c(O)c(O)c12", + "O=c1c(O)c(-c2ccccc2)oc2cc(O)cc(O)c12", + "O=c1cc(-c2ccc(O)c(O)c2O)oc2ccccc12", + "O=c1cc(-c2ccccc2)oc2c(O)c(O)cc(O)c12", + "O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)ccc12", + "O=C(O)COc1ccc2c(=O)c3ccccc3oc2c1", + "O=C1/C(=C/c2ccc(O)c(O)c2)Oc2cc(O)ccc21", + "O=c1c(-c2ccc(O)c(O)c2)coc2cc(O)ccc12", + "O=c1c(-c2ccc(O)cc2)coc2cc(O)c(O)cc12", + "O=c1cc(-c2ccc(O)cc2)oc2cc(O)c(O)c(O)c12", + "O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)ccc12", + "O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12", + "Cc1cc(O)c2c(=O)c3c(C(=O)O)cc(O)cc3oc2c1", + "O=C1c2cc(O)cc(O)c2C(=O)c2c(O)cc(CO)cc21", + "Cc1c(O)cc2c(c1O)C(=O)c1ccc(O)c(O)c1C2=O", + "O=C1/C(=C/c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c21", + "O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12", + "O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)ccc12", + "O=C1/C(=C/c2cc(O)c(O)c(O)c2)Oc2cc(O)cc(O)c21", + "O=c1cc(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12", + "O=c1c(O)c(-c2c(O)cccc2O)oc2cc(O)cc(O)c12", + "O=c1c(O)c(-c2ccc(O)c(O)c2)oc2c(O)c(O)cc(O)c12", + "COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1O", + "O=C1Cc2cc(NC(=O)c3ccc(Br)cc3)ccc2N1", + "Cc1ccc2oc(C(=O)Nc3cccc(Br)c3)cc2n1", + "Cc1cc(NC(=O)c2ccco2)c2cc(Br)ccc2n1", + "Cc1c(C(=O)Nc2cccnc2)oc2ccc(Br)cc12", + "O=C(CSc1nc2ccccc2[nH]1)c1ccc(Br)cc1", + "N#Cc1ccc(NC(=O)CSc2ccc(Br)cc2)cc1", + "Brc1ccc(C2C=C(c3cccs3)Nc3nncn32)cc1", + "O=C(Cc1ccc(F)cc1)N/N=C/c1ccc(Cl)cc1Cl", + "Clc1ccc(CNc2ncnc3ccc(Cl)cc23)cc1", + "O=C(Nc1cc(Cl)cc(Cl)c1)c1ccc2c(c1)OCCO2", + "O=C(COc1ccc(Cl)cc1Cl)Nc1ccc2c(c1)OCO2", + "Nc1nc2cc(C(F)(F)F)ccc2n1Cc1ccc(Cl)cc1", + "O=C(CS(=O)(=O)c1ccc(Cl)cc1)Nc1ccc(C(F)(F)F)cc1", + "O=C(Cc1cccc(Cl)c1)Nc1n[nH]c2cccc(F)c12", + "COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1O", + "Cc1nnc(NC(=O)c2nc(S(=O)(=O)Cc3ccc(F)cc3)ncc2Cl)s1", + "O=C(NCc1cncc(-c2ccoc2)c1)c1ccc(Cl)s1", + "O=C(COc1ccc(Cl)cc1)Nc1ccc2ncsc2c1", + "O=S(=O)(Nc1cccnc1)c1ccc(Cl)c2ccccc12", + "O=C(NCc1ccnc(-c2ccco2)c1)c1ccc(Cl)s1", + "C/C(=N\\NC(=O)c1sc2ccccc2c1Cl)c1ccco1", + "O=C(Cn1c(=O)oc2ccccc21)Nc1ccc(Cl)cc1", + "O=C(Cc1ccccc1Cl)Nc1nc2ccccc2s1", + "Cc1nc(Cl)sc1C(=O)Nc1ccc2ccccc2c1", + "Cc1nc(Cl)sc1C(=O)Nc1cccc2ccccc12", + "O=c1nc(SCc2cccc(Cl)c2)[nH]c2ccccc12", + "O=c1c2ccccc2[nH]c(=S)n1Cc1ccccc1Cl", + "O=C(CSc1nc2cc(Cl)ccc2s1)Nc1ccccc1", + "S=c1[nH]cc(-c2ccccc2)n1-c1cccc(Cl)c1", + "O=S(=O)(Nc1ccc(-c2cncnc2)cn1)c1cccc(Cl)c1", + "O=C(N/N=C/c1cn[nH]c1-c1ccc(Cl)cc1)c1cccs1", + "CC(=O)c1ccc(Sc2ccc(Cl)cc2C(=O)O)cc1", + "Fc1ccc(CNc2ncnc3ccc(F)cc23)cc1", + "Cn1ncc(C(=O)Nc2ccc3oc(C(=O)O)cc3c2)c1C(F)F", + "Cc1cccc(NC(=O)c2ccc(C(F)(F)F)cc2C(=O)O)n1", + "O=C1CN(S(=O)(=O)c2ccccc2OC(F)F)c2cccc(F)c2N1", + "O=C(Nc1ccc(F)c(C(F)(F)F)c1)c1cc(C2CC2)ncn1", + "O=S(=O)(Nc1cccc(F)c1)c1ccc2ncccc2c1", + "O=C(Cc1cccc(F)c1)Nc1cc(-c2cccs2)no1", + "O=S(=O)(Nc1cnc2ccccc2c1)c1ccc(F)cc1", + "O=C(Cn1c(=O)sc2ccccc21)Nc1cccc(F)c1", + "NS(=O)(=O)c1ccc(-c2sncc2-c2ccc(F)cc2)cc1", + "O=C(c1ccnc2nc[nH]c12)N1CCc2ccc(F)cc21", + "O=C(c1ccc2n[nH]c(=O)n2c1)N1CCc2cc(F)ccc21", + "O=C(NCc1nccnc1-c1ccsc1)c1cncc(F)c1", + "Fc1ccc(-n2nnnc2CSc2nc3ccccc3[nH]2)cc1", + "N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O", + "N[C@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O", + "N#C/C(=N\\O)C(=O)Nc1ccc(-c2ccccc2)cc1", + "O=C(Nc1nncs1)c1ccc(S(=O)(=O)c2ccccc2)cc1", + "CN1C(=O)c2cccc3c(S(=O)(=O)Nc4nccs4)ccc1c23", + "COc1ccc2nc(Nc3nc4ccccc4s3)sc2c1", + "S=c1[nH]nc(CN2c3ccccc3Sc3ccccc32)o1", + "O=C(NC(=S)Nc1nc2ccccc2s1)c1ccccc1", + "O=C(NC(=S)Nc1cccc2ncccc12)c1cccs1", + "Cc1nnc2sc(-c3ccc(NC(=O)c4ccco4)cc3)nn12", + "NC(=O)c1nccnc1C(=O)Nc1cccc(-c2ncco2)c1", + "Oc1cc(CSc2ncnc3nc[nH]c23)c2ccccc2n1", + "Cc1ccncc1Nc1nc(-c2ccc3nsnc3c2)cs1", + "O=C(O)Cn1c2ccccc2c(=O)c2ccccc21", + "O=c1[nH]c2ccccc2c(-c2cccc(O)c2)c1O", + "O=C1CCN(C(=O)c2ccc(Br)cc2)c2cnccc2N1", + "O=C1CCc2cc(NC(=O)c3cncc(Br)c3)ccc2N1", + "COc1ccc(Br)c(C(=O)Nc2cccc(-c3nn[nH]n3)c2)c1", + "Nc1c(CC(=O)O)cccc1C(=O)c1ccc(Br)cc1", + "O=C(NC1CCOc2c1ccc(Cl)c2Cl)c1cccc(=O)[nH]1", + "O=C(O)Cc1ccc(NC(=O)Nc2ccc(Cl)cc2Cl)cc1", + "COCc1nnc(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)s1", + "Cc1ccc(S(=O)(=O)CC(=O)c2ccc(Cl)c(Cl)c2)cc1", + "Cc1ccc(Cl)cc1NC(=O)c1ccc(OC(F)F)cc1", + "O=C(NCCS(=O)(=O)c1ccc(C(F)(F)F)cn1)c1ccc(Cl)cc1", + "O=C(Cc1c(F)cccc1Cl)Nn1nnnc1Nc1ccccc1", + "Clc1ccc(Nc2cccc(-c3cn[nH]c3)c2)cc1", + "COc1ccc(Cl)cc1NC(=O)c1n[nH]c2ccccc12", + "COc1c(Cl)cc(-c2nc3ncccc3o2)cc1NC(C)=O", + "CCOC(=O)c1cnc2cc(-c3ccccc3Cl)[nH]n2c1=O", + "COc1ccc(Cc2nc(-c3ccc(=O)[nH]c3)no2)cc1Cl", + "CC(Oc1cccc(Cl)c1)c1nc(-c2ccc(=O)[nH]c2)no1", + "O=C(CCl)Nc1cccc(NC2=NS(=O)(=O)c3ccccc32)c1", + "O=C(NC(=S)Nc1ccc(Cl)cn1)c1ccc2c(c1)OCCO2", + "Cc1cccc2sc(NC(=O)Nc3ccc(Cl)cc3)nc12", + "COc1ccc(Cl)cc1-c1n[nH]c(=S)n1-c1ccccc1", + "COc1ccccc1-c1n[nH]c(=S)n1-c1ccc(Cl)cc1", + "CC(=O)Nc1nc(CSc2ccnc3cc(Cl)ccc23)cs1", + "O=C(Cc1nc(-c2ccccn2)n[nH]1)Nc1ccc(Cl)cc1", + "Cc1c(Cl)cccc1NC(=O)c1ccc(-n2ccnc2)nn1", + "O=C(Cc1ccc(Cl)cc1)NS(=O)(=O)c1cccc(-n2cnnn2)c1", + "CC(C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12", + "O=S(=O)(NCc1cccs1)c1ccc(Cl)c2ccccc12", + "O=C(NCC(c1ccco1)c1cccs1)c1ccc(Cl)s1", + "O=C(O)c1cccc2c1N(S(=O)(=O)c1ccccc1Cl)CC2", + "O=C(O)CC(NC(=O)c1ccncc1)c1ccc(F)cc1F", + "O=c1c2c(nc3cc[nH]n13)CCN(S(=O)(=O)c1cc(F)cc(F)c1)C2", + "Fc1cc(F)c2nc(NC3CN(c4ccccn4)C3)sc2c1", + "Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=O)c1c(F)cccc1F", + "Cc1cc(NC(=O)COC(=O)c2cccc(NC(=O)C(F)(F)F)c2)no1", + "FC(F)(F)c1cc(NCC2Cc3ccccc32)n2ncnc2n1", + "FC(F)(F)c1cccc(Nc2c3c(nc4ncnn24)CCC3)c1", + "COc1ccc(C(F)(F)F)cc1NC(=O)Nc1ccccc1F", + "Cc1cc(F)ccc1NC(=O)c1ccc2nccn2c1", + "O=C(Nc1cccnc1)C1CC(c2ccc(F)cc2)=NO1", + "CCOC(=O)c1cn2cc(-c3ccc(F)cc3)[nH]c(=O)c2n1", + "Cc1ccc2nc(NC(=O)Nc3ccc(F)cc3)sc2c1", + "Cc1cc2c(SCC(=O)Nc3ccc(F)cc3)ncnc2s1", + "COc1ccc(C(=O)Nc2cccc(-c3nn[nH]n3)c2)c(F)c1", + "O=C(COc1ccc(F)cc1)Nc1ccc(-n2cnnn2)cc1", + "O=C(O)c1cc2ccccc2n1Cc1ccncc1", + "COc1cccc(-c2nc(=O)c3ccccc3[nH]2)c1", + "O=C(/C=C\\Nc1cccc([N+](=O)[O-])c1)c1ccccc1", + "COC(=O)c1[nH]c(=O)c2ccccc2c1-c1ccc[nH]1", + "O=C(O)CCSc1nnc(-c2cccc3ccccc23)o1", + "O=C(O)CCSc1nnc(-c2ccc3ccccc3c2)o1", + "O=c1nc(CS(=O)(=O)c2ccccc2)[nH]c2ccccc12", + "Cc1sc(NC(=O)c2ccc3c(c2)OCO3)c(C#N)c1C", + "CCOc1ccc2nc(Sc3ncccc3C(=O)O)sc2c1", + "Cc1ccc(C(=O)Nc2scc(-c3cccs3)c2C(N)=O)o1", + "O=C1NN=C(CS(=O)(=O)c2ccccc2)Oc2ccccc21", + "CN(C1=NS(=O)(=O)c2ccccc21)c1ccccc1C(=O)O", + "NS(=O)(=O)c1ccc(Nc2cc(=O)oc3ccccc23)cc1", + "Cc1ccc(S(=O)(=O)Nc2nc3ccccc3c(=O)o2)cc1", + "Cc1ocnc1C(=O)NCc1c(C(=O)O)oc2ccccc12", + "COC(=O)/C(C#N)=C/c1ccc(-c2ccc(S(N)(=O)=O)cc2)o1", + "Cn1c(=O)oc2cc(S(=O)(=O)Nc3ccccc3C(=O)O)ccc21", + "Cc1ccc(Sc2cncc3sc(C(N)=O)cc23)cc1", + "O=C(CSc1ccccc1)Nc1ccc2scnc2c1", + "CSc1cccc(C(=O)Nc2ccc3scnc3c2)c1", + "O=C(Nc1ccccc1)c1cn[nH]c1-c1ccccn1", + "Cc1noc(-c2ccccc2C(=O)Nc2ccncc2)n1", + "O=C(CSc1nc(=O)c(Cc2cccnc2)n[nH]1)c1cccs1", + "O=C(O)c1cccc(CNC(=O)c2ccc3n[nH]nc3c2)c1", + "O=C(Cc1n[nH]c(=O)c2ccccc12)Nc1ccc[nH]c1=O", + "Cc1nc(-c2cccc(NC(=O)c3ccc(C(=O)O)s3)c2)n[nH]1", + "Cn1nnc2ccc(-c3noc(CNC(=O)c4cccs4)n3)cc21", + "Cc1nc2ccccc2nc1CSc1ncnc2nc[nH]c12", + "c1ccc(-n2nnnc2SCc2nc3ccccc3[nH]2)cc1", + "O=C(/C=C/c1ccccc1)c1ccc(O)cc1", + "O=C(/C=C/c1ccc(O)cc1)c1ccccc1", + "O=C(/C=C/c1ccccc1)c1ccccc1O", + "O=C(/C=C/c1ccccc1O)c1ccccc1", + "O=C1CC(c2ccc(O)cc2)Oc2ccccc21", + "O=C1CC(O)(c2ccccc2)Oc2ccccc21", + "O=C1CC(c2ccccc2)Oc2cc(O)ccc21", + "O=C1C[C@@H](c2ccccc2)Oc2cc(O)cc(O)c21", + "O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O)ccc21", + "O=C1c2ccc(O)cc2OCC1c1ccc(O)cc1", + "O=C(O)c1ccccc1C(=O)OCc1ccccc1", + "O=C(/C=C/c1ccc(O)cc1)c1ccc(O)cc1O", + "O=C1O[C@@H](c2ccc(O)cc2)Cc2cccc(O)c21", + "O=C1CC(c2ccccc2)Oc2cc(O)cc(O)c21", + "O=C1c2ccc(O)cc2OC[C@@H]1c1ccc(O)cc1", + "O=C1OC(c2ccc(O)cc2)Cc2cccc(O)c21", + "O=C(/C=C/c1ccccc1)c1c(O)cc(O)cc1O", + "O=C1CC(c2ccc(O)cc2)Oc2cc(O)cc(O)c21", + "O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O)cc(O)c21", + "COc1cc(O)c2c(=O)c3c(C)cc(O)cc3oc2c1", + "COc1cc(O)c2c(=O)oc3cc(O)cc(C)c3c2c1", + "O=C1OC(c2ccc(O)cc2)Cc2cc(O)cc(O)c21", + "Cc1cc(O)c2c(c1)C(=O)OC2c1c(O)cccc1O", + "O=C(/C=C/c1ccc(O)cc1)c1c(O)cc(O)cc1O", + "O=C1COc2cc(O)ccc2-c2cc(O)c(O)cc2C1", + "O=C1CC(c2ccccc2)Oc2cc(O)c(O)c(O)c21", + "O=C1C[C@@H](c2ccc(O)c(O)c2)Oc2cc(O)ccc21", + "O=C1c2c(O)cc(O)cc2O[C@H](c2ccc(O)cc2)[C@H]1O", + "O=C(/C=C/c1ccc(O)c(O)c1)c1ccc(O)c(O)c1O", + "COc1ccc(C(=O)O)cc1Oc1cc(C=O)ccc1O", + "O=C1CC(c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c21", + "O=C1c2c(O)cc(O)cc2OC1(O)Cc1ccc(O)cc1", + "O=C1C[C@@H](c2c(O)cccc2O)Oc2cc(O)cc(O)c21", + "O=C1C[C@@H](c2ccc(O)c(O)c2)Oc2c1ccc(O)c2O", + "O=C1CC(c2ccc(O)c(O)c2)Oc2c1ccc(O)c2O", + "COc1cc(O)c(C(=O)O)c(-c2c(C)cc(C(=O)O)oc2=O)c1", + "O=C(NC1CCN(CC(F)(F)F)C1=O)c1[nH]c2ccccc2c1Br", + "CC(NC(=O)c1ccc(F)cc1)c1ccc(Br)cc1", + "O=C(Cc1ccccc1)N/N=C/c1ccc(Br)cc1", + "CC1(c2ccc(Br)cc2)NC(=O)c2ccccc2N1", + "Cc1cccc(C(=O)NNC(=O)c2cccc(Br)c2)c1", + "COc1cc(/C=N/c2oc(C)c(C)c2C#N)cc(Br)c1O", + "O=C1CC(NCc2ccco2)C(=O)N1c1ccc(Br)cc1", + "CCOC(=O)c1c(/C(C#N)=C\\N)c2ccc(Cl)c(Cl)c2n1C", + "O=C(NCCNC(=O)c1ccc(Cl)c(Cl)c1)c1ccncc1", + "Cc1cccc(NC(=O)NNC(=O)c2ccc(Cl)c(Cl)c2)c1", + "O=C(Cc1csc(NC(=O)C2CC2)n1)Nc1ccc(Cl)c(Cl)c1", + "N/C(=N\\N=C\\c1ccc(Cl)cc1)N/N=C/c1ccc(Cl)cc1", + "O=C(O)C1C2C=CC(C2)C1C(=O)Nc1ccc(Cl)c(Cl)c1", + "O=C(O)C1C2C=CC(C2)C1C(=O)Nc1cc(Cl)ccc1Cl", + "Cc1cc(C(=O)N2CC(C(=O)Nc3ccc(F)c(Cl)c3)C2)no1", + "Cc1ccc(Nc2c(F)cccc2Cl)c(CC(=O)O)c1", + "S=C(NCc1ccc2c(c1)OCO2)Nc1ccc(Cl)cc1", + "O=C(CSc1nc(=O)[nH]c2c1CCC2)c1ccc(Cl)cc1", + "Cc1ccc2c(c1)NC(SCc1ccccc1Cl)=NS2(=O)=O", + "CCSc1nc2ccc(NS(=O)(=O)c3ccccc3Cl)cc2s1", + "O=C(O)CCNC(=O)c1ccc(NC(=O)c2ccc(Cl)o2)cc1", + "Cc1sc(NC(=O)CSc2ccc(Cl)cc2)c(C#N)c1C", + "Cn1/c(=N/NC(=O)Nc2ccc(Cl)cc2)sc2ccccc21", + "O=C(NCc1cn(Cc2ccccc2Cl)nn1)c1cccs1", + "O=C(NCCn1ccc(-c2ccncc2)n1)c1ccc(Cl)s1", + "Cn1nc(-c2ccncc2)cc1CNC(=O)c1ccc(Cl)s1", + "O=C1OC2C(Sc3ccc(Cl)cc3)[C@H]3C[C@H]2C1C3C(=O)O", + "Cc1cc(=O)n2c(n1)SCC2CC(=O)Nc1ccc(F)c(F)c1", + "Cc1nn(-c2ccccc2)cc1C(=O)Nc1cnn(C(F)F)c1", + "Cc1nccn1-c1cc(Nc2ccc(OC(F)F)cc2)ncn1", + "CCn1cc(-c2noc(CNC(=O)c3cc(F)cc(F)c3)n2)cn1", + "CCc1cc(O)c(Oc2ccc(C(N)=O)cc2F)cc1F", + "Cc1cc(NC(=O)/C(C#N)=C(\\O)C2CC2)ccc1C(F)(F)F", + "O=C(Nc1cccc(C(F)(F)F)c1)OCCc1ccccn1", + "COc1ccc(Nc2cccc(C(F)(F)F)c2)c(C(N)=O)c1", + "CC1(O)CN(C(=O)c2cc3ccc(C(F)(F)F)cc3[nH]c2=O)C1", + "O=C(c1cc2cccc(C(F)(F)F)c2[nH]c1=O)N1CCS(=O)(=O)CC1", + "O=C(Nc1nc2c(s1)CCCC2)c1cccc(C(F)(F)F)c1", + "O=C(NCC1(c2ccsc2)CC1)c1ccc(C(F)(F)F)nc1", + "FC(F)(F)c1cccc(NC(=S)NCc2ccccc2)c1", + "O=c1[nH]c(C2CC2)nc2c1CN(c1ccc(C(F)(F)F)cn1)C2", + "O=C(NC1CN(c2ccccn2)C1)c1ccc(C(F)(F)F)nc1", + "Cc1nc(NCc2ccc(-c3cccc(C(F)(F)F)c3)o2)n[nH]1", + "Cc1noc2ncnc(NC(CO)c3ccccc3OC(F)(F)F)c12", + "Nc1nc(OCc2ccc(CNC(=O)C(F)(F)F)cc2)c2[nH]cnc2n1", + "Cc1ccc(F)cc1NC(=O)C(C)n1nc(C(F)(F)F)ccc1=O", + "O=C(O)C1C(C(=O)Nc2ccc(F)c(C(F)(F)F)c2)[C@H]2CC[C@H]1O2", + "CCOC(=O)C1=Cc2ccc(C(F)(F)C(F)(F)F)cc2N=C(N)C1", + "CC(=O)Nc1nc(C)c(S(=O)(=O)Nc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)s1", + "O=C(O)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1cncc(F)c1", + "Fc1ccc(-c2cn3nc(NCCn4ccnc4)sc3n2)cc1", + "CC(O)(C(=O)O)c1ccc(-c2ccccc2)c(F)c1", + "COc1ccc2nc(SCc3cccc(I)c3)[nH]c2c1", + "O=C(NCc1ccccc1)c1c[nH]c2ncccc12", + "COC(=O)Nc1nc2ccc(Sc3ccccc3)cc2[nH]1", + "COc1ccc2nc(NC(=O)Nc3ccccc3)sc2c1", + "CN1C(=O)c2ccccc2NC1c1ccc([N+](=O)[O-])cc1", + "Cc1ccc(-n2c(-c3ccc(O)cc3O)n[nH]c2=O)cc1", + "Cc1ccc(S(=O)(=O)NC(=O)Nc2nc3ccccc3s2)cc1", + "Cc1ccc(-c2csc(SCC(=O)Nc3nccs3)n2)cc1", + "Cc1csc(NC(=O)CSc2nc(-c3ccccc3)cs2)n1", + "CC1Oc2ccc(Nc3ncnc4[nH]ccc34)cc2NC1=O", + "CN(Cc1nc(=O)c2ccccc2[nH]1)C(=O)c1cnccn1", + "O=C(c1c[nH]c2cc([N+](=O)[O-])ccc12)N1CCc2nc[nH]c2C1", + "COc1ccc(NC(=O)Nc2ccc3[nH]nnc(=O)c3c2)cc1", + "CCN1C(=O)c2cccc3c(S(=O)(=O)Nc4ncn[nH]4)ccc1c23", + "O=C(NCc1ccccc1)c1csc(Nc2ccncn2)n1", + "O=C(NC1CN(c2ccccn2)C1)c1ccc2nsnc2c1", + "Cn1ncc2c(NCc3cc(-c4ccoc4)cs3)ncnc21", + "O=C(O)CCN1c2ccccc2Sc2ccccc21", + "O=C(c1ccccc1)c1ccc2n1CC[C@H]2C(=O)O", + "Nc1c(CC(=O)O)cccc1C(=O)c1ccccc1", + "O=C(c1ccccc1)c1ccc2n1CC[C@@H]2C(=O)O", + "O=C(N[C@@H](C(=O)O)c1ccccc1)c1ccccc1", + "O=C(NC(C(=O)O)c1ccccc1)c1ccccc1", + "CC(/C=C1\\SC(=S)N(CC(=O)O)C1=O)=C\\c1ccccc1", + "O=C(NCC(O)c1ccc(-c2ccco2)o1)c1cccs1", + "COC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1cccs1", + "C/C(=N\\NC(=O)c1ccc(C)nc1)c1ccc(Br)cc1", + "Cc1ccc(NC(=O)NNC(=O)c2ccc(Br)cc2)cc1", + "O=C(NCCNC(=O)c1ccccc1Br)c1ccncc1", + "Cn1nccc1-c1ccc(CNS(=O)(=O)c2ccccc2Br)o1", + "O=C1COc2cc(Br)cc(C(=O)NCc3nncn3C3CC3)c2N1", + "Cn1nnc2c(N3CC(C(=O)Nc4cccc(Br)c4)C3)ncnc21", + "CC(C)C(C(=O)O)N1C(=O)/C(=C\\c2ccc(Br)cc2)SC1=S", + "O=C(Nc1ccc(Br)cc1)c1cc2c(s1)CCCC2", + "CC(Oc1ccc(Cl)cc1Cl)C(=O)NCc1ccncc1", + "NC(=O)[C@@H]1CCCN1C(=O)Cc1coc2c(Cl)c(Cl)ccc12", + "O=C(NCCCNC(=O)c1cc(Cl)ccc1Cl)c1ccco1", + "CS(=O)(=O)Nc1ccc(C(=O)NCc2ccc(Cl)cc2Cl)cc1", + "Cc1ccnc(C(C)C)c1NC(=O)c1cc(Cl)c(Cl)nc1Cl", + "Cc1[nH]c2c(N3CCO[C@H](CO)C3)c(C#N)c(C(F)(F)F)nc2c1Cl", + "Cc1cc2nc(NS(=O)(=O)c3ccc(Cl)cc3)[nH]c2cc1C", + "Cn1cc(-c2ccco2)nc1CCNC(=O)c1ccc(Cl)s1", + "COc1cc(Cl)c(/C=N/NC(=O)c2ccncc2)cc1OC", + "NS(=O)(=O)c1cc2c(cc1Cl)NC(CSCc1ccccc1)=NS2(=O)=O", + "CCc1cc2c(=O)[nH]c(CNc3cccc(Cl)c3)nc2s1", + "OC(CCNc1ncnc2ccc(Cl)cc12)c1ccsc1", + "Cc1sc2nc(CNc3ccccc3Cl)[nH]c(=O)c2c1C", + "Cc1ccc(NC(=S)N/N=C/c2ccccc2Cl)cc1", + "Clc1ccc(COc2ccc(CNc3nn[nH]n3)cc2)cc1", + "O=C(NCCCc1cnc2ncnn2c1)c1cccc(Cl)c1", + "N#Cc1c(N)nc(N2CCOCC2)nc1-c1ccc(Cl)cc1", + "Cn1nccc1C(=O)NCCc1nc(-c2cccc(Cl)c2)no1", + "Cc1nc(-c2ccccc2Cl)sc1CNC(=O)Cn1cncn1", + "Cc1cc(C)n2nc(SCC(=O)Nc3ccc(Cl)cc3)nc2n1", + "Cc1ccccc1NC(C(=O)O)c1ccc(Cl)cc1", + "CCOc1coc(C(=O)NCc2ccccc2Cl)cc1=O", + "COc1cn(CC(=O)Nc2ccc(F)cc2F)c(CO)cc1=O", + "O=C(Nc1nc(-c2ccc(F)cc2F)cs1)C1CCCC1", + "CN1c2ccc(F)cc2N(CCNC(=O)c2ccncc2F)S1(=O)=O", + "CC(C#N)CN(C)C(=O)c1csc(Nc2cc(F)cc(F)c2)n1", + "O=C(CNc1ccc(C(F)(F)F)cn1)NCc1ccccc1", + "CCNC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1", + "O=C(Cc1cccc(C(F)(F)F)c1)N1CCc2nc[nH]c2C1", + "Cc1sc(-c2cc(C(F)(F)F)[nH]n2)cc1S(=O)(=O)NCCc1cccs1", + "NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NC(Cc1ccccc1)NS2(=O)=O", + "Cc1cc(C)cc(C2(C(=O)Nc3nnc(C(F)(F)F)s3)CC2)c1", + "Cc1ccc(-c2noc(C(C)n3ccc(C(F)(F)F)n3)n2)c(=O)n1C", + "O=C(C1COc2ccccc21)N1CCC(C(=O)O)(C(F)(F)F)C1", + "CC(O)(CNC(=O)c1ccc(OC(F)(F)F)cc1)c1ccco1", + "O=C(c1ccc2c(c1)OCCO2)N1CCC(C(=O)O)(C(F)(F)F)C1", + "CC(=O)Nc1ccc(C(=O)Nc2ccc(F)cc2N)cc1", + "O=C(COc1ccccc1)NNC(=S)Nc1ccc(F)cc1", + "CC(=O)Nc1ccc(NC(=S)Nc2ccc(F)cc2)cc1", + "Cc1sc2nc(CNc3ccc(F)cc3)[nH]c(=O)c2c1C", + "CCc1cc(Nc2cc(-n3ccnc3)ncn2)ccc1F", + "Cc1ccc(C(=O)OCC(=O)Nc2ccc(C)c(F)c2)s1", + "O=C(CS(=O)(=O)c1ccc(F)cc1)NCc1ccccc1", + "CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccc(C(=O)O)cc1", + "Cc1ccc(S(=O)(=O)NC(=O)OCc2ccccc2F)cc1", + "O=C(O)c1cc(S(=O)(=O)NCC2(c3ccc(F)cc3)CC2)cs1", + "COc1cc(NS(=O)(=O)c2cc(F)ccc2C)ccc1C(=O)O", + "CCOc1cccc(S(=O)(=O)Nc2ccc(C(=O)O)cc2F)c1", + "Cn1ccnc1C1(CNC(=O)c2ccc(-c3nn[nH]n3)cn2)NC(=O)NC1=O", + "Cc1nc2ccc(S(=O)(=O)Nc3ccccc3C)cc2s1", + "O=C(O)C1CCN(C(=O)c2cc(-c3ccccc3)ns2)C1", + "O=S(=O)(CCOc1ccccc1)c1nc2ccccc2[nH]1", + "O=C(Nc1nc(-c2ccc3c(c2)OCCO3)cs1)C1CC1", + "Cc1ccc(S(=O)(=O)N2C(=O)CNc3ccccc32)cc1", + "CC(O)(CNC(=O)c1ccc2ncsc2c1)c1ccco1", + "O=C(O)C1CCN(C(=O)c2cc(-c3ccccc3)no2)C1", + "Cc1ccc2oc(C(=O)NC3CCC(=O)NC3=O)cc2c1", + "O=C(O)c1ccc(OCCNC(=O)c2ccncc2)cc1", + "O=S(=O)(Nc1cnc2c(c1)CCC2)c1cccc2c1OCO2", + "CN(Cc1ccccc1)S(=O)(=O)c1ccc2[nH]c(=O)oc2c1", + "O=C(/C=C/c1cccc(S(=O)(=O)Nc2ccccc2)c1)NO", + "Cc1oc(NC(=O)CS(=O)(=O)c2ccccc2)c(C#N)c1C", + "COc1ccc(OC)c(S(=O)(=O)Nc2nc3ccccc3s2)c1", + "Cc1cc(NS(=O)(=O)c2ccc(C(N)=O)cc2)ccc1C(=O)O", + "N#Cc1c(NC(=O)c2cccs2)sc2c1CCCCC2", + "CCn1c(=S)[nH]c2scc(-c3ccc(C)cc3)c2c1=O", + "Cc1sc2[nH]c(=S)n(Cc3ccccc3)c(=O)c2c1C", + "CC(NC(=O)c1cccnc1)c1nc2ccccc2[nH]1", + "Nc1ccc(S(=O)(=O)Nc2ccnn2-c2ccccc2)cc1", + "CC(NC(=O)c1ccsc1)C(=O)Nc1nc2ccccc2[nH]1", + "Cc1ccsc1C(=O)NCC(=O)Nc1nc2ccccc2[nH]1", + "COc1cccc(C=NNC(=O)c2c(C)nc3sccn23)c1", + "O=S(=O)(Nc1cccn2cnnc12)c1ccc2c(c1)CCC2", + "O=C(CCCc1nc(-c2ccccc2)no1)Nc1nccs1", + "O=C(Cc1cccs1)N1CCc2nc3cc[nH]n3c(=O)c2C1", + "Cc1cc(C)n2nc(SCc3ccccc3C(=O)O)nc2n1", + "Cn1c(SCC(=O)Nc2ccccc2)nnc1-c1ccco1", + "C=C[C@@H]1OCC[C@H]1NC(=O)Nc1nc2ccc3scnc3c2s1", + "CS(=O)(=O)Nc1ccc(-c2nc(Cc3cccnc3)no2)cc1", + "Cc1cc(NC(=O)Cn2cnc3sc4c(c3c2=O)CCC4)no1", + "O=C(NC(CO)CO)c1nccnc1-c1nc2ccccc2s1", + "COC(=O)c1cc2[nH]c(C(=O)N3Cc4cnn(C)c4C3)cc2s1", + "Cn1c(=O)c2cc(C(=O)NCc3cccnc3)sc2n(C)c1=O", + "Cc1cc(NC(=O)CSc2nnc(-c3ccccc3C)o2)no1", + "Cc1cc(NC(=O)CSc2nnc(Cc3ccccc3)o2)no1", + "O=C1CC2(CN1)CN(C(=O)c1ccc(-c3noc(=O)[nH]3)cc1)C2", + "Cc1cc(=O)c(OCC(=O)NCc2nnc3ccccn23)co1", + "Cc1noc2ncc(NC(=O)c3cccc(NS(C)(=O)=O)c3)cc12", + "Cn1c(=O)c2nc(Sc3ccccc3C(=O)O)n(C)c2n(C)c1=O", + "Cc1nc2ccc(C(=O)Nc3c4c(nn3C)CSC4)cc2s1", + "CC(=O)Nc1nc(C)c(-c2csc(Nc3ccccc3)n2)s1", + "COC(=O)c1nc(NC(=O)Cn2cnnn2)sc1Cc1ccccc1", + "COc1ccc(/C=C/c2cc(O)cc(O)c2)cc1O", + "COc1ccc(C(=O)CCC(=O)O)c2ccccc12", + "CC(C(=O)c1ccc(O)cc1O)c1ccc(O)cc1", + "Oc1ccc(C2COc3cc(O)ccc3C2)c(O)c1", + "CC(=O)c1c(O)cc2cccc3c2c1CC(C)(O)O3", + "COc1cc(/C=C/c2cc(O)cc(O)c2)ccc1O", + "O=C(O)Cc1ccc(OCc2ccccc2)c(O)c1", + "O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O", + "Cc1cc(O)cc(Oc2cc(C)c(C(=O)O)c(O)c2)c1", + "Oc1ccc([C@H]2Oc3cc(O)cc(O)c3C[C@@H]2O)cc1", + "COc1c(O)cc(/C=C/c2cc(O)cc(O)c2)cc1O", + "Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2", + "Oc1cc(O)c2c(c1)O[C@@H](c1ccc(O)c(O)c1)[C@H](O)C2", + "Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2", + "COc1cc(O)cc2cc3c(c(O)c12)C(=O)CC(C)(O)O3", + "COc1cc(O)c(C(=O)O)c(-c2cc(O)c(O)cc2C)c1", + "Oc1cc(O)c2c(c1)O[C@H](c1cc(O)c(O)c(O)c1)[C@H](O)C2", + "CCOC(=O)c1ccc(CC(=O)c2ccc(O)c(O)c2O)o1", + "Oc1cc(O)c2c(c1)O[C@@H](c1cc(O)c(O)c(O)c1)[C@@H](O)C2", + "COC(/C=C/c1c(O)cc2cc(C)oc(=O)c2c1O)C(=O)O", + "Oc1cc(O)c2c(c1)O[C@H](c1cc(O)c(O)c(O)c1)[C@@H](O)C2", + "COC(=O)c1c(O)c(O)cc2oc3c(c(=O)c12)COC(C)(O)C3", + "O=S(=O)(Cc1ccc(C(F)(F)F)cc1)N1CC(Cn2cc(Br)cn2)C1", + "O=C(c1[nH]ncc1Br)N1CCCC1Cc1cccc(F)c1", + "Fc1c(Nc2ccc(Br)cc2)ncnc1C1CCOCC1", + "COc1ncc(C)cc1S(=O)(=O)NC(=O)Cc1ccc(Br)cc1", + "O=C(NC1(c2cccs2)CCCC1)c1cncc(Br)c1", + "O=C(N/N=C/c1ccc(Br)cc1)c1n[nH]c2c1CCCC2", + "CCCCN1C(=O)NC(NC(=O)c2cccc(Cl)c2)(C(F)(F)F)C1=O", + "CCCN(Cc1c(F)cccc1Cl)C(=O)c1cc(C(=O)O)[nH]n1", + "Cc1ccc(Cl)cc1NS(=O)(=O)CCOc1ccc(F)cc1", + "O=C(Cc1ccc(Cl)cc1)NCCNC(=O)c1cccs1", + "CN=C(NS(=O)(=O)c1ccc(C)cc1)c1ccc(Cl)cc1", + "O=C(NCCCNC(=O)c1cccs1)c1cccc(Cl)c1", + "COC(=O)c1c(NC(=O)Nc2cccc(Cl)c2)sc(C)c1C", + "CN(Cc1ccco1)S(=O)(=O)c1cc2c(cc1Cl)CCC(=O)N2", + "Cc1cccc(C)c1NC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1O", + "O=C(Nc1cccc(Cl)c1)N1CCC(c2ccsc2)C1", + "Cc1nc(NCc2ccc(-c3cccc(Cl)c3C)o2)n[nH]1", + "O=C(Nc1cnc(N2CCCC2)nc1)c1cccc(Cl)c1", + "O=C(CCN1CCCC1=O)Nc1ccc2cc(Cl)cnc2n1", + "CC(C)c1ncc(Cl)c(C(=O)Nc2ccc(C(N)=O)cc2)n1", + "O=C(Nc1ccc(Cl)cc1)N1CCC(Oc2ccncn2)C1", + "CCC1=C(C(=O)OC)C(c2ccccc2Cl)N2NC=NC2=N1", + "COc1ccc(-c2ccc(CNc3n[nH]c(C)n3)o2)cc1Cl", + "Clc1cccc(Nc2nc3nonc3nc2N2CCCCC2)c1", + "CN(Cc1ccc(Cl)cc1)C(=O)CCc1nc(-c2ncn[nH]2)no1", + "CCn1cc(Cl)c(C(=O)N2CCc3nc4cc[nH]n4c(=O)c3C2)n1", + "O=C(c1ccc2c(=O)[nH]cnc2c1)N1CCC(C(F)F)CC1", + "O=C(Nc1ccc(SC(F)F)cc1)c1cc2n(n1)CCCC2O", + "Cc1csc(-c2ccc(NC(=O)N3CCC(F)(F)C3)cc2)n1", + "CN(CCn1cccn1)C(=O)c1cccc2[nH]c(C(F)F)nc12", + "N#CCCCNC(=O)[C@H]1Cc2ccccc2O[C@@H]1C(F)(F)F", + "N[C@H](c1ccccc1)[C@H](NS(=O)(=O)C(F)(F)F)c1ccccc1", + "CC(O)(CNC(=O)Nc1cccc(C(F)(F)F)c1)c1cccs1", + "COCc1ccccc1S(=O)(=O)NCc1cccc(C(F)(F)F)n1", + "Nc1cn(Cc2ccc(C(=O)NC3CC3)cc2)nc1C(F)(F)F", + "O=C(CCc1ccc(=O)[nH]c1)N1CCn2nc(C(F)(F)F)cc2C1", + "O=C(Nc1cnn(CC(F)(F)F)c1)N[C@H]1c2ccccc2C[C@H]1O", + "CC(CO)NC(=O)Nc1cnc(-c2cccc(C(F)(F)F)c2)cn1", + "CCC(=O)Nc1ccc(NC(=O)c2cc(C(F)(F)F)nn2C)cc1", + "Cc1nc(C2(NC(=O)c3ccc(C(F)(F)F)nc3)CCCC2)no1", + "O=C(c1n[nH]c2ccc([N+](=O)[O-])cc12)N1CCC(C(F)(F)F)C(CO)C1", + "Cn1cnc(S(=O)(=O)NC2CCN(c3cccc(OC(F)(F)F)c3)C2=O)c1", + "O=C(NCC(=O)N1CCCC1c1nn[nH]n1)c1ccc(C(F)(F)F)cc1", + "O=C(NC[C@H](O)CO)c1ccncc1Nc1ccc(I)cc1F", + "CCOC(=O)/C=C1\\SCC(=O)N1CC(=O)Nc1cccc(F)c1", + "Cc1ccc(F)c(N2C(=O)NC(C)(Cn3cccn3)C2=O)c1", + "O=C(COc1ccc(F)cc1)NC1CN(c2cnccn2)C1", + "O=C(Nc1ccnn1-c1ccc(F)cc1)NC1CC(C(=O)O)C1", + "Cc1noc(CNC(=O)C2CC(=O)N(c3ccc(F)cc3)C2)n1", + "CCCc1cc(=O)nc2[nH]nc(SCc3ccccc3F)n12", + "Fc1ccc(Nc2nc(N3CCOCC3)c3[nH]cnc3n2)cc1", + "Cc1noc(C2CC(F)CN2C(=O)Cn2nnc3ccccc32)n1", + "CCn1nnc2c(=O)n(CC(=O)NCc3ccc(F)cc3)cnc21", + "CCOc1ccc2nc3cc(N)ccc3c(N)c2c1", + "Cc1ccc2[nH]c(C(=O)NCc3cc(C)on3)cc2c1", + "O=C(CNC(=O)C1CC1)Nc1cccc2ncccc12", + "O=C(O)c1cccc(CNc2ncnc3c2CCC3)c1", + "O=C(NCc1ccccc1)c1cc(=O)[nH]c(C2CC2)n1", + "CC(=O)Nc1ccc(C(=O)Nc2ccccc2N)cc1", + "CSc1nc(=O)c2c([nH]1)NC(=O)CC2c1ccc(C)cc1", + "Cc1cc(C)cc(NS(=O)(=O)c2c[nH]c3ncccc23)c1", + "CCc1cccc(NS(=O)(=O)c2c[nH]c3ncccc23)c1", + "COc1ccccc1NC(=S)NNC(=O)c1ccccc1", + "Cc1ccc(C)c(NS(=O)(=O)c2c[nH]c3ncccc23)c1", + "CC(=O)Nc1nc(CC(=O)N2CCc3ccccc32)cs1", + "O=C(O)CCN(Cc1ccccc1)C(=O)c1ccnnc1", + "O=C(Nc1ccc(-c2noc(=O)[nH]2)cc1)C1CC=CCC1", + "O=C(NOCc1ccccc1)c1cnc(C2CC2)[nH]c1=O", + "CNC(=O)CNC(=O)c1ccnc(Oc2ccccc2)c1", + "COc1ccccc1N1CC(C(=O)Nc2nccs2)CC1=O", + "Cc1c(NS(=O)(=O)c2cccs2)c(=O)n(-c2ccccc2)n1C", + "Cc1sc2nc(SCC(=O)NCc3ccco3)[nH]c(=O)c2c1C", + "COc1ccc(C(NC(=O)c2cc(C)ncn2)C(=O)O)cc1", + "O=C(NC1(C(=O)O)CCOC1)c1ccn(-c2ccccc2)n1", + "COc1ccc(Oc2ncccc2NC(C)=O)c(C(N)=O)c1", + "COCCCn1c(C(=O)O)cc2c(=O)n3ccccc3nc21", + "O=C(Nc1nnc(Cc2ccc3c(c2)OCCO3)o1)C1CC1", + "O=C(CCC(=O)Nc1ccccc1)NNC(=O)c1ccco1", + "COc1ccc(NS(=O)(=O)c2ccc3c(c2)CC(=O)N3C)cn1", + "NS(=O)(=O)c1ccc(CCNC(=O)c2ccnc(C(=O)O)c2)cc1", + "O=C(O)CC[C@H](NC(=O)Cn1cnc2ccccc2c1=O)C(=O)O", + "CC(NCc1nc(=O)c2sccc2[nH]1)c1ccccc1", + "COc1ccc(C(C)Nc2ncnc3sccc23)cc1", + "c1ccc2c(-c3nc(C4CCOCC4)cs3)n[nH]c2c1", + "CCOc1ccc(Nc2ncnc3sc(C)cc23)cc1", + "O=C(NC(=S)Nc1nc(-c2ccccc2)cs1)C1CCC1", + "Cc1csc(C(=O)NCC(c2ccsc2)n2cccn2)c1", + "OC(CNc1nc2cnccc2s1)(c1cccs1)C1CC1", + "CSc1ccc(C(O)CNc2ncnc3ccsc23)cc1", + "Cc1nc(-n2cccc2)sc1C(=O)NCCc1ccsc1", + "Cc1csc(C(=O)NCc2cc(-c3cccs3)nn2C)c1", + "Cc1csc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)n1", + "Cc1ccc(Nc2nc(-c3sc(C)nc3C)cs2)cc1", + "OCCn1cc(Nc2ccnc(-c3ccccc3)n2)cn1", + "O=C(NCc1nc2ncccc2[nH]1)c1csc(C2CCCO2)n1", + "CC1(C)SC2c3ccccc3C(=O)N2C1C(=O)Nc1ncn[nH]1", + "Cc1cc(OC2CN(C(=O)Cc3ccsc3)C2)n2ncnc2n1", + "CC(Sc1nc2c(N)ncnc2n1Cc1ccccc1)C(=O)O", + "CCCc1nnc(NC(=O)Cn2cnc3ccccc3c2=O)s1", + "Cc1cc(NC(=O)CSc2nnc(-c3ccc(O)cc3)n2C)no1", + "Cn1ccnc1C(=O)c1ccc(NC(=O)CCn2cnnn2)cc1", + "Cn1cc(C(=O)NCCn2cc(-c3ccc(C(=O)O)cn3)nn2)cn1", + "Cc1cc(C)n2nc(SCC(=O)N/N=C/c3cccnc3)nc2n1", + "Cc1cccc(Nc2ccccc2C(=O)O)c1C", + "O=C(O)C1CN(C(=O)C2CC23CC3)c2ccccc21", + "O=C(NCC1(O)CCC1)c1cc(=O)c2ccccc2o1", + "COC(=O)c1cccc(NS(=O)(=O)c2ccc(C)cc2)c1", + "CCOC(=O)c1c(C)[nH]c(=O)c(Sc2ccccc2)c1O", + "O=C(O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1", + "CC(O)(CNC(=O)c1cccs1)c1ccc2c(c1)OCO2", + "Cc1cccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)c1", + "CC(O)(CNC(=O)c1ccc2c(c1)OCO2)c1cccs1", + "Cc1ccc(C)c(S(=O)(=O)Nc2ccccc2C(=O)O)c1", + "Cc1ccsc1C(O)CNC(=O)c1ccc2c(c1)OCO2", + "O=C(O)c1ccc(S(=O)(=O)N2CCCC2c2ccsc2)cc1", + "O=C(O)c1ccc(S(=O)(=O)N2CCCC2c2ccccc2)s1", + "O=C(O)c1cc(S(=O)(=O)N(Cc2ccccc2)C2CC2)cs1", + "CC(C)CC(C(=O)O)N1C(=O)c2ccc(C(=O)O)cc2C1=O", + "Cc1cc(=O)oc2c(CN(CC(=O)O)CC(=O)O)c(O)ccc12", + "O=C(O)CCC(=O)OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc([N+](=O)[O-])cc1", + "NC(=O)C1(CNc2cnc3cc(Cl)c(Cl)cc3n2)CCOCC1", + "CSCCC(C(=O)Nc1ccc(F)c(Cl)c1)n1cccc1", + "CC(C(=O)NC1CCOc2ccccc21)n1cc(Cl)cn1", + "Cc1cc(C(=O)N2CCO[C@@H](c3ccc(Cl)cc3)C2)n[nH]1", + "O=C(Nc1cccc(Cl)c1)c1ccnn1C1CCOCC1", + "CCC1(O)CN(C(=O)c2cn[nH]c2-c2ccccc2Cl)C1", + "Cn1ncc2c1CCCN(C(=O)c1ccc(Cl)cc1O)C2", + "O=C(Nc1cc(C2CCCC2)[nH]n1)c1cc(O)ccc1Cl", + "Cc1cc(CNC(=O)C(C)Oc2cccc(Cl)c2)ncn1", + "O=C(Nc1nnc(-c2ccccc2Cl)o1)C1CCCCC1", + "Cc1ccc(NC(=O)Cn2cnc(C)c(C)c2=O)cc1Cl", + "O=C(Cn1cnc2cc(Cl)ccc2c1=O)NCC1CCCO1", + "CCC(NC(=O)c1cc(C)[nH]n1)(C(=O)O)c1ccc(Cl)cc1", + "C/C(=N\\NC(=O)CNc1cccc(Cl)c1C)c1cccs1", + "O=C(CN1CCCC1)Nc1nc(-c2ccc(Cl)cc2)cs1", + "O=C(Nc1nnc(C2CCCCC2)s1)c1ccc(Cl)cc1", + "O=C(NC1CCc2c(Cl)cccc21)N1CCn2cnnc2C1", + "CCCn1nnnc1NCc1ccc(-c2ccccc2Cl)o1", + "O=C(O)Cn1cc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)nn1", + "O=C(CCc1cccc(Cl)c1)NCC(O)c1cccs1", + "O=C(CC1C=CCC1)NC(C(=O)O)c1ccc(Cl)cc1", + "CC(=O)c1ccc(CCNS(=O)(=O)c2cccc(Cl)c2C)s1", + "CC(=O)Nc1cc(C(=O)Nc2cnn(C)c2C(F)F)ccc1C", + "CNC(=O)c1ccc(C)c(NC(=O)c2cn(C)nc2C(F)F)c1", + "COc1ccc(CNC(=O)Cn2nc(C(F)(F)F)cc2C)cc1", + "CSCC(C)(C)C(=O)Nc1ccc(-c2noc(C(F)(F)F)n2)cc1", + "O=S(=O)(Nc1cnn2c1CCCC2)c1ccc(CC(F)(F)F)cc1", + "CC(C)(C)C(NC(=O)c1ccc(F)c(C(F)F)c1)c1noc(=O)[nH]1", + "COc1ccc(CNC(=O)c2cc(C(F)(F)F)nn2C)c(OC)c1", + "COc1cc(OC)cc(C(=O)NCCn2ccc(C(F)(F)F)n2)c1", + "O=C(NCCc1c(C(F)(F)F)[nH]c2ccccc12)[C@H]1CSCN1", + "Cc1cc(NC(=O)N2CCn3nc(C(F)(F)F)cc3C2)cc(C)n1", + "CC(Cc1ccco1)NS(=O)(=O)Cc1ccc(C(F)(F)F)cc1", + "COC(CNS(=O)(=O)Cc1ccc(C(F)(F)F)cc1)c1ccsc1", + "NC(=O)C1(CNC(=O)C(F)(F)c2c(F)cccc2F)CCCC1", + "Cc1nc(N(C)CC2CN(c3cc(C(F)(F)F)ncn3)C2)[nH]c(=O)c1F", + "CC1(c2ccc(F)cc2)CC1NC(=O)Cc1ccn[nH]1", + "O=C(O)c1cc(F)cc(N2CCC(n3cccn3)CC2)c1", + "CC(C)n1ccc(C(=O)NC(C(=O)O)c2ccccc2F)n1", + "Cc1nn(C)c(C)c1C(=O)NC(C(=O)O)c1ccccc1F", + "NC(=O)C1(O)CCN(C(=O)c2cc3c(F)cccc3[nH]2)CC1", + "COCCN1CC2=C(C1=O)C(c1ccccc1F)NC(=O)N2", + "Cc1cc(=O)n(CC(=O)NCCOc2ccc(F)cc2)cn1", + "CN(C)S(=O)(=O)c1cccc(NC(=O)Cc2ccc(F)cn2)c1", + "O=C(O)CSc1nnc(-c2ccc(F)cc2)n1CC1CCCO1", + "O=C(Cc1csc(Nc2ccc(F)cc2)n1)N1CCCC1", + "Cn1nc2c(c1NC(=O)CSc1ccc(F)cc1)CCC2", + "O=C(NCc1ccc(F)cc1)NC1CN(c2cnccn2)C1", + "CC(=O)Nc1cnn(C2CCN(C(=O)c3ccncc3F)C2)c1", + "O=S(=O)(Cc1ccc(F)cc1)NCC1(c2cccs2)CC1", + "CC(O)(CNC(=O)CSc1ccc(F)cc1)c1ccco1", + "COc1ccc(C(=O)NCC(C)(O)c2cccs2)cc1F", + "O=C(O)C(NC(=O)C1CC2CCC1O2)c1ccccc1F", + "COc1ccc(C(C)NCc2ccc(C(=O)O)o2)cc1F", + "COc1ccccc1NS(=O)(=O)CCOc1ccc(F)cc1", + "O=C(Cc1cccnc1)NC(CO)c1ccccc1", + "Cc1cc2[nH]c(=O)cc(C)c2cc1NC(=O)C1CC1", + "CCC(=O)Nc1cccc(OCc2cccnc2)c1", + "CCN1CCc2nc3ccccc3c(C(=O)O)c2C1", + "CC(=O)NCc1ccc(S(=O)(=O)Nc2ccccc2)cc1", + "O=C(c1csc(=O)[nH]1)N1CCC(c2ccc(O)cc2)CC1", + "CS(=O)(=O)c1ccc(NCc2ccc(C(N)=O)cc2)cc1", + "Cc1nc(CC(=O)N[C@@H](Cc2ccccc2)C(=O)O)cs1", + "CCOC(=O)C(Sc1nc(=O)cc(C)[nH]1)c1ccccc1", + "Cc1sc(NC(=O)COc2ccccc2)c(C(N)=O)c1C", + "CCOC(=O)Cc1csc(NC(=O)Cc2ccccc2)n1", + "COc1ccc(CC(=O)Nc2nc(C)c(C(C)=O)s2)cc1", + "O=C(Nc1nc2cc3c(cc2s1)OCO3)C1CCCCC1", + "O=C(NCc1cccs1)c1ccnc(OC2CCOC2)c1", + "CCCCc1c(O)nc2sc3cc(OC)ccc3n2c1=O", + "CNS(=O)(=O)c1csc(C(=O)N2CCc3cccc(C)c32)c1", + "O=C1CCC(NC(=O)C2COc3ccccc3C2)C(=O)N1", + "O=C(O)CC1CN(C(=O)c2cc3ccccc3[nH]2)CCO1", + "COc1ccc(C(NC(=O)c2c[nH]cc2C)C(=O)O)cc1", + "O=C(O)CC1COCCN1C(=O)c1cccc2cc[nH]c12", + "C/C=C1/CC2C(=O)Nc3cc(O)c(OC)cc3C(=O)N2C1", + "Cn1cc(S(=O)(=O)N2CCCc3ccccc32)cc1C(=O)O", + "Cc1nc(C)c(C(=O)Nc2ccc(OCC(=O)O)cc2C)s1", + "COc1cc(C(=O)NCc2nc(C)c(C(=O)O)s2)ccc1C", + "COc1cc(=O)[nH]cc1C(=O)N1CCOC(c2ccsc2)C1", + "Cc1ccccc1OCC(=O)NNS(=O)(=O)c1ccccc1", + "CC1(C)SC(CN2C(=O)c3ccccc3C2=O)NC1C(=O)O", + "COc1ccc2nccc(C(=O)NC3CCS(=O)(=O)C3)c2c1", + "CC(=O)N1CCc2cc(S(=O)(=O)NCc3ccco3)ccc21", + "COc1ccc(S(=O)(=O)NNC(=O)c2ccccc2C)cc1", + "Cc1cc(C2CCCN2S(=O)(=O)c2ccccc2C(=O)O)on1", + "CC(=O)c1cccc(S(=O)(=O)N2CC(N3C(=O)CCC3=O)C2)c1", + "CC1SC(C)C(=O)N(CC(=O)Nc2ccc3c(c2)OCO3)C1=O", + "CC(=O)c1c(NNS(=O)(=O)c2ccc(C)cc2)oc(C)cc1=O", + "CCOC(=O)Nc1nc(C)c(C(=O)c2ccc(S(C)(=O)=O)cc2)s1", + "Cc1ccc2c(c1)CCN2C(=O)Nc1cnc(C)nc1", + "CC(CNC(=O)c1cccnc1)NC(=O)c1cccnc1", + "CCn1nc(C)cc1C(=O)Nc1nc2ccc(OC)cc2s1", + "CC(=O)Nc1nc(C(=O)Nc2ccc3c(c2)N(C)CC3)cs1", + "Cc1cc(NC(=O)CSc2nc3cc(C)c(C)cc3[nH]2)no1", + "Cc1cc(C)nc(SCC(=O)Nc2oc(C)c(C)c2C#N)n1", + "Cc1cc(NC(=O)c2sc3nc(C)c(C)c(C)c3c2N)no1", + "Cc1oncc1C(=O)NCCc1ccc(-c2cnn(C)c2)s1", + "Cc1ccccc1NC(=O)N1CCN(c2nccs2)C(=O)C1", + "Cc1nnc(NC(=O)C2CC(=O)N(Cc3ccccc3)C2)s1", + "Cc1cc(C)nc(SCC(=O)N/N=C/c2cccc(O)c2)n1", + "Cc1cccc(CS(=O)(=O)Nc2cnc3cc(C)nn3c2)c1", + "O=S(=O)(NC1CC(Cn2cccn2)C1)c1cnc2ccsc2c1", + "Cc1nnc(SCC(=O)NCc2ccc3c(c2)CCC(=O)N3)s1", + "COc1ccc(OC)c2[nH]c(SCc3csc(NC(C)=O)n3)nc12", + "O=C(O)c1ccccc1S(=O)(=O)N1CCN(c2cnccn2)CC1", + "O=C(Nc1sc2c(c1C(=O)NC1CCS(=O)(=O)C1)CCC2)c1csnn1", + "O=C(O)CC[C@H](NC(=O)CCn1nnc2ccccc2c1=O)C(=O)O", + "CCc1cc(C(=O)NCc2cccnc2-n2ccnc2)n[nH]1", + "Cc1[nH]nc2ncc(NC(=O)C3CCn4cncc4C3)cc12", + "Cn1nc2c(c1C(=O)Nc1ccc3ncnn3c1)CCCC2", + "CCn1nc(C)cc1C(=O)Nc1nc(-c2c[nH]c(C(N)=O)c2)cs1", + "CC(C)(C)OC(=O)c1ccc(-n2[nH]cc(-n3ccnn3)c2=O)nc1", + "O=C(NC1CCN(c2nccs2)CC1)c1ccc2[nH]cnc2n1", + "O=C(NCc1nnc2n1CCCC2)c1cc(-c2cccs2)[nH]n1", + "Cn1nc(-c2cnccn2)cc1CNC(=O)NCc1cccs1", + "Cc1cc(C(=O)NC2CN(c3ncnc4ccsc34)C2)n(C)n1", + "Cc1occc1-c1nnc2sc(-c3cc(CC(C)C)[nH]n3)nn12", + "O=C(NNC(=S)Nc1ccccc1)NNC(=S)Nc1ccccc1", + "Cc1cc(C)c(-n2nnnc2SCC(=O)Nc2nccs2)c(C)c1", + "COc1cc(O)cc(CCc2cccc(O)c2)c1", + "COc1cc(O)cc(CCc2ccccc2O)c1", + "Cc1nn(CCC(=O)NNC(=S)Nc2cccc(Cl)c2)c(C)c1Br", + "C/C(=N\\NC(=O)C1CC12CCC2)c1ccc(Br)cc1", + "O=C(NCCC(CCO)c1cccs1)c1cncc(Br)c1", + "CCCOc1cc(S(=O)(=O)NCc2ccncc2)ccc1Br", + "O=C(Cc1ccc(Br)cc1)NC1CCN(c2cnsn2)CC1", + "Oc1c(C(c2ccc(Br)s2)N2CCCCCC2)sc2ncnn12", + "CCCCOc1c(Cl)cc(C(=O)Nc2nonc2CC)cc1Cl", + "CC1CC(CC(C)C(=O)Nc2cc(Cl)ccc2Cl)C(=O)O1", + "CC(C)(C)OC(=O)N1CCc2c(cc(Cl)c(C(=O)O)c2Cl)C1", + "COCc1cc(Cl)ccc1NC(=O)C1(C(F)(F)F)CCOCC1", + "CCCCNC(=O)Cc1noc(Cc2ccc(F)cc2Cl)n1", + "CCOC(=O)C1=CCCC[C@H]1S(=O)(=O)Nc1ccc(F)cc1Cl", + "CCOC(=O)C1=CCCCC1S(=O)(=O)Nc1ccc(F)cc1Cl", + "C=CC(=O)N1CCN(C(=O)CNc2cc(I)c(Cl)cc2O)CC1", + "COC(CNC(=O)Nc1ccccc1C)c1ccc(Cl)s1", + "O=C(NCCC(O)c1cccc(Cl)c1)NCc1cccs1", + "Cc1cc(Cl)ccc1OC(C)C(=O)Nc1nc(C)c(C)s1", + "Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccc(Cl)cn2)c1C", + "CCCc1cc(=O)nc(SCCOc2ccc(Cl)cc2)[nH]1", + "COc1ccc(N2C(=O)CC(N3CCOCC3)C2=O)cc1Cl", + "Cc1nc(Cl)sc1C(=O)Nc1ccc(C(C)(C)C)cc1", + "CCCCC(=O)Nc1ncc(Cc2ccccc2Cl)s1", + "O=C(CCC1CCCC1)Nc1nc2ccc(Cl)cc2s1", + "Cc1nccc(NC2CCN(c3ccc(Cl)cc3)C2)n1", + "Cn1nncc1C(=O)NC(c1ccc(Cl)cc1)C1CCC1", + "Cc1cc(C(=O)NC(C)(Cn2cccn2)C(N)=O)ccc1Cl", + "Cn1nc(-c2ccccc2Cl)nc1NC(=O)C1CCOCC1", + "O=c1cc(CN2CCN(c3ccc(Cl)cc3)CC2)[nH]c(=O)[nH]1", + "CCn1ncc(/C=N/NC(=O)c2cc(Cl)ccc2OC)c1C", + "Cc1nnc(N2CC(NC(=O)CCc3cccc(Cl)c3)C2)s1", + "O=S(=O)(NC1CCC(F)(F)CC1)c1cnn(-c2ccccc2)c1", + "O=C(CNC(=O)c1ccc(F)c(F)c1)NC1CCCCNC1=O", + "CC1CN(C(=O)CNC(=O)c2ccc(F)cc2F)CC(=O)N1C", + "CCC1(CC)NC(=O)N(CC(=O)Nc2ccc(F)cc2F)C1=O", + "O=C(Nc1cccc(Cc2nn[nH]n2)c1)C1CCCC(F)(F)C1", + "O=C(NCc1nnnn1C1CCCCC1)c1c(F)cccc1F", + "COCc1cn(C2CCN(C(=O)Nc3c(F)cccc3F)C2)nn1", + "O=S(=O)(NC1CCCCCC1)c1ccc(-c2cc(C(F)(F)F)on2)o1", + "O=C(Nc1ccc(-n2cnnn2)cc1)N1CCCC(OCC(F)(F)F)C1", + "N[C@@H]1CCCC[C@H]1NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1", + "Cc1cc(F)cc2[nH]c(C(=O)NC3(CCO)CC3)cc12", + "Cc1n[nH]c(C)c1CCCOc1cc(C(=O)O)ccc1F", + "O=C(CN1CCCCCC1=O)Nc1ccc(F)c(C(=O)O)c1", + "CCCN(C(=O)c1c(O)cccc1F)C1CC(=O)N(C)C1=O", + "COC(CNC(=O)CN1C(=O)CCC1=O)c1cccc(F)c1", + "O=C(Cc1cccc(F)c1)Nc1cn[nH]c1C1CCNC1", + "Cc1nc2n(n1)CC(NC(=O)Cc1ccc(F)cc1)CC2", + "O=C(O)C(c1ccccc1F)N1CCCC(n2cncn2)C1", + "O=C(O)C1CCN(Cc2cnnn2-c2ccccc2F)CC1", + "Cc1nc(N)n(CC(=O)NCc2ccc(F)cc2)c(=O)c1C", + "Cc1nnc(N2CC(NC(=O)C(C)Oc3ccccc3F)C2)s1", + "Cc1ccc(C(=O)N2CCN(c3nc(C)c(F)c(=O)[nH]3)CC2)s1", + "CN(CC(=O)NCCSc1nncn1C)c1nc2c(F)cccc2s1", + "CCOC(=O)C(N)CSC1CC(=O)N(c2ccc(I)cc2)C1=O", + "CC(NC(=O)C1(O)CC1)c1ccc(-n2ccnc2)cc1", + "CC1(CNC(=O)c2cnc(-c3ccccc3)[nH]2)COC1", + "Cc1ccc(C(=O)N2CCC(c3cc(O)[nH]n3)C2)cc1", + "Cc1ccc(-c2cc(C(=O)NC3(CO)CC3)[nH]n2)cc1", + "Cn1cc(NC(=O)c2cccc(C3CCOC3)c2)cn1", + "CC1(C)COc2ccc(C(=O)NCc3ccn[nH]3)cc21", + "CC1=C(C(=O)N(C)Cc2nc3ccccc3[nH]2)CCO1", + "COc1cccc(C(=O)NC2CCc3nc[nH]c3C2)c1", + "O=C(CC1CCNC1)Nc1cccc(-c2cnco2)c1", + "O=C(N[C@H]1CN2CCC1CC2)c1c[nH]c2ccsc2c1=O", + "O=C(NC1CCC(Oc2cnccn2)CC1)c1cccs1", + "O=C(NCC1CCCO1)c1csc(Nc2ccccc2)n1", + "COc1ccccc1NCC(=O)N/N=C/c1sccc1C", + "Cc1ccc(C)c(NC(=O)CSc2nc(=O)cc(C)[nH]2)c1", + "CCN1CCc2c(sc(NC(=O)c3cccs3)c2C(N)=O)C1", + "CC(NC(=O)c1ccc(-n2cccn2)cc1)C(C)C(=O)O", + "COc1ccc2c(c1)CC(C(=O)Nc1cc(C)[nH]n1)CO2", + "CC(C)NC(=O)CNC(=O)c1ccnc(-c2ccco2)c1", + "NC(=O)C1(O)CCN(C(=O)c2cccc3cc[nH]c23)CC1", + "CC(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1cc(C)on1", + "O=C(O)CCCCNC(=O)c1ccc(-c2ccn[nH]2)cc1", + "O=C(NCC1COCCO1)c1cccc(Nc2nccs2)c1", + "CCCN(Cc1ccc(C#N)cc1)S(=O)(=O)Cc1ccno1", + "Cc1nc(C2CCN(C(=O)c3ccc[nH]3)CC2)sc1C(=O)O", + "O=C(CN1C(=O)NC2(CCSC2)C1=O)NCc1ccccc1", + "N#Cc1cc2c(nc1SCC(=O)NCC(=O)O)CCCCC2", + "COc1ccc(Cc2nnc(NC(=O)C3CCCO3)s2)cc1", + "Cc1ccc(S(=O)(=O)NCCNC(=O)c2ccccn2)cc1", + "Cc1ccc(C(=O)NCCNS(=O)(=O)c2ccccc2)cn1", + "Cc1c(C(=O)N2CCOCC2)sc(NC(=O)C2CC2)c1C#N", + "CN(C)S(=O)(=O)c1ccc(C(=O)NCc2ccccn2)cc1", + "CC(=O)Nc1ccc(NC(=O)CSc2nc(C)c(C)o2)cc1", + "COc1ccc(C(NC(=O)c2cc(C)nn2C)C(=O)O)cc1", + "CCn1cc(C(=O)NC(C(=O)O)c2ccc(OC)cc2)cn1", + "O=C1NC(=O)C2(CCCN(C(=O)Cc3ccc(O)cc3)C2)N1", + "CC(C)c1noc(CCC(=O)Nc2ccc(C(=O)O)cc2)n1", + "CC(C)(C)C(=O)Nc1nnc(-c2ccc3c(c2)OCCO3)o1", + "COc1ccc(NC(=O)Cn2cc(OC)c(=O)cc2C)cn1", + "CCNC(=O)c1ccc(NC(=O)Cc2ccc(S(N)(=O)=O)s2)cc1", + "COc1cc(OC)cc(C(=O)N2CCC3(C2)NC(=O)NC3=O)c1", + "COc1cc(C(=O)Nc2cnn(CC(=O)O)c2)cc(OC)c1C", + "Cc1c(NC(=O)COCC(=O)O)c(=O)n(-c2ccccc2)n1C", + "CCc1cc(C(=O)NNC(=S)NCc2ccccc2)cs1", + "CCNC(=S)NNC(=O)c1csc(C)c1-c1ccccc1", + "Cc1cc(C(=O)NNC(=S)NC(C)c2ccccc2)cs1", + "CCc1nn(C)c2n[nH]c(NC(=O)c3ccc(C)cc3)c12", + "Cn1nnc2c1CC(C(=O)Nc1ccc(C(N)=O)cc1)CC2", + "CC(O)Cc1cn(CCc2nc3ccccc3c(=O)[nH]2)nn1", + "COCc1nc2n(n1)CC(Nc1nc3ccccc3o1)CC2", + "CCn1nncc1C(=O)N1Cc2ccccc2C[C@H]1C(N)=O", + "NC(=O)c1ccc(C(=O)N2CCCC(c3ncc[nH]3)C2)cn1", + "Cn1nccc1C(=O)Nc1ccc(C(=O)NCCC(N)=O)cc1", + "COCCn1ccc(NC(=O)c2ccc3c(c2)[nH]c(=O)n3C)n1", + "Cc1sc2nc(CN3CCN4C(=O)NC(=O)C4C3)[nH]c(=O)c2c1C", + "COC(=O)C1=C(C)Nc2nnnn2C1c1ccc(OC)cc1OC", + "OC[C@H]1O[C@@H](n2cnc3c(NCc4ccco4)ncnc32)[C@H](O)[C@@H]1O", + "COC(=O)Cn1c(NCc2ccco2)nc2c1c(=O)n(C)c(=O)n2C", + "Cc1cc(C)nc(N(C)NC(=S)NC(=O)c2ccccc2)n1", + "Cc1cc(-c2nn3c(C)nnc3s2)ccc1NC(=O)C(C)C", + "Cc1ccc(OCCSc2nc3ncnc(N)c3[nH]2)cc1C", + "CCn1nnnc1NCc1ccc(OCc2cccs2)cc1", + "c1ccc2c(c1)[nH]c1nc(SCCN3CCOCC3)nnc12", + "O=C(c1ccc2n[nH]nc2c1)N1CCCC(n2cc(CO)nn2)C1", + "COc1cnc(OC2CCN(c3ncnc4nc[nH]c34)CC2)nc1", + "CC1(C)C2CN(C(=O)c3ccc(C(=O)O)cc3)CC21", + "Cc1ccc(NC(=O)C2C3CCCC32)cc1C(=O)O", + "C/C=C/C=C/C(CC(=O)O)Nc1ccc(C=O)cc1", + "O=C(NCC1(O)CSCCSC1)c1cc2ccccc2o1", + "O=C(O)CC1CN(C(=O)C2Cc3ccccc32)CCO1", + "CC(O)/C=C/C1OC(=O)CC1Nc1ccc(C=O)cc1", + "O=Cc1ccc(NC(/C=C/C=C/CO)CC(=O)O)cc1", + "O=C(NCC(O)c1ccc(-c2cccs2)o1)C1CCOC1", + "O=C(O)[C@@H]1CCCN1C(=O)Cc1ccc2c(c1)OCCO2", + "O=C(NC(C(=O)O)c1ccc2c(c1)CCO2)C1CCCO1", + "C/C=C/C(O)C1OC(=O)CC1Nc1ccc(C(=O)O)cc1", + "CC(O)/C=C/C1OC(=O)CC1Nc1ccc(C(=O)O)cc1", + "Cc1cc(CO)c(O)c(C(=O)CC2CC(=O)NC(=O)C2)c1", + "CCN(Cc1ccc(OC)cc1)S(=O)(=O)c1cc(C(=O)O)co1", + "COc1ccc(S(=O)(=O)NCc2cc(C(=O)O)c(C)o2)cc1C", + "COc1ccc(S(=O)(=O)N(C)Cc2ccco2)c(CC(=O)O)c1", + "CCCc1cc(C(=O)NC[C@@H](O)c2cccc(Br)c2)n[nH]1", + "O=S(=O)(NCCCCCNS(=O)(=O)c1ccc(Cl)nc1)c1ccc(Cl)nc1", + "O=C(NC(CCO)C1CCOCC1)c1cc(F)c(F)cc1Cl", + "COc1ccc2ncc(Cl)c(NCC(C)(C)C(N)=O)c2c1", + "O=C(NNC(=O)C1C2CCCCC21)Nc1ccc(Cl)cc1", + "Cn1cccc1C(O)CCNC(=O)Nc1ccccc1Cl", + "CCc1nnc(NC(=O)CCCOc2ccc(Cl)cc2C)s1", + "CCN=C1SC(C(=O)Nc2ccc(Cl)cc2)CC(=O)N1CC", + "CCCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)C2CC2)c1", + "CCCc1nnsc1C(=O)NCC(OC)c1ccccc1Cl", + "O=C(CN1CCN(c2cccc(Cl)c2)C1=O)NC1CCS(=O)(=O)C1", + "CNC1CCCN(C(=O)c2c[nH]cc2-c2ccc(Cl)s2)C1", + "CN(C)C(CNC(=O)Nc1ccc(Cl)cc1)c1cccs1", + "O=C(NCc1nnnn1C1CCCCC1)c1ccccc1Cl", + "Cc1ccc(NC(=O)NCc2ccnc(N(C)C)n2)cc1Cl", + "CC1(C)CC(NC(=O)c2ccc(-n3cnnn3)cc2Cl)CCO1", + "O=C(O)c1cc(Cl)cc(S(=O)(=O)N(CC2CCOC2)C2CC2)c1", + "CO[C@@]1(NC(=O)CSC(F)F)C(=O)N2C(C(=O)O)=C(CSc3nnnn3CCO)CO[C@@H]21", + "N[C@@H](CC(=O)NCC(=O)NC1CC1)Cc1cc(F)c(F)cc1F", + "O=C(CCC(F)(F)F)NCCN1c2ccccc2N(C2CC2)S1(=O)=O", + "CC(CC(=O)O)C1CCCN(S(=O)(=O)c2ccc(F)c(F)c2F)C1", + "CS(=O)(=O)c1cc(CNC(=O)C2(O)CCCC2)cc(C(F)(F)F)c1", + "COc1ccc(F)cc1S(=O)(=O)Nc1cnn(C2CCOCC2)c1", + "COCCn1nc(C)c(NS(=O)(=O)c2ccc(C(=O)O)c(F)c2)c1C", + "CCOc1ccc(S(=O)(=O)NC(C)Cc2ccoc2)cc1F", + "Cc1cc(F)ccc1S(=O)(=O)NCC(C)(O)Cc1ccco1", + "CCC1C(=O)NCCN1C(=S)NC(=O)c1ccc(C)c(I)c1", + "Cc1nnnn1-c1cccc(NC(=O)NC2CCc3nnnn3CC2)c1", + "O=C(NCC1(O)CSCCSC1)c1cc2ccccc2[nH]1", + "CSc1ncccc1C(=O)NCC(C)(O)Cc1ccsc1", + "O=S(=O)(NCC1(c2ccsc2)CCCC1)c1cccnc1", + "CS(=O)(=O)C1CCCN(C(=O)c2ccc3cc[nH]c3c2)C1", + "CSCC[C@H](NC(=O)c1ccc2c(ccn2C)c1)C(=O)O", + "CSCC[C@H](NC(=O)c1ccc2ccn(C)c2c1)C(=O)O", + "CC(C)OC(=O)C1C2NC(=S)N[C@]1(C)Oc1ccccc12", + "Cc1oncc1C(=O)NCC1(c2cccs2)CCOCC1", + "CNS(=O)(=O)c1ccc(NC(=O)C2CC3C=CC2C3)cc1", + "COc1cccc(C(CNC(=O)Nc2cccs2)OC)c1", + "CCOc1ccc(CC(=O)Nc2nccs2)cc1OCC", + "Cc1ccc(-c2c[nH]cc2C(=O)N2CCC(S(C)(=O)=O)C2)s1", + "CC(C)NS(=O)(=O)c1ccc(NC(=O)Cc2cccs2)cc1", + "Cc1ccc(S(=O)(=O)Nc2ccc(CC(=O)N(C)C)cc2)s1", + "CC(C)(C)c1csc(NC(=O)CS(=O)(=O)c2ccccc2)n1", + "CCOC(=O)CCCSc1nc2sc3c(c2c(=O)[nH]1)CCC3", + "COC(=O)c1c(NC(=S)NC(=O)C2CC2)sc2c1CCCC2", + "CCc1ccc(/C(C)=N/NS(=O)(=O)c2ccc(OC)cc2)s1", + "COc1cccc(CCC(=O)NC2CCC(=O)NC2=O)c1", + "Cc1ccc(OCCC(=O)NC2CCC(=O)NC2=O)cc1", + "O=C1CCC(NC(=O)CCCOc2ccccc2)C(=O)N1", + "Cc1cc2ccccc2n1CC(=O)NC(CCO)C(=O)O", + "CC(C)(C)OC(=O)N[C@H](Cc1cccc(C#N)c1)C(=O)O", + "CC(C)(C)OC(=O)N[C@@H](Cc1ccc(C#N)cc1)C(=O)O", + "CC(C)(C)OC(=O)NC(CC(=O)O)c1ccc(C#N)cc1", + "CC(C)(C)OC(=O)N[C@H](Cc1ccccc1C#N)C(=O)O", + "CC(C)(C)OC(=O)NC(Cc1cccc(C#N)c1)C(=O)O", + "CNC(=O)c1c(NC(=O)C2=COCCO2)sc2c1CCCC2", + "Cc1ccc(S(=O)(=O)NCCCNC(=O)c2ccco2)cc1", + "CCCC(=O)Nc1ccc(S(=O)(=O)NCc2ccco2)cc1", + "O=C(CN1C(=O)CCC1=O)NC1(c2cccs2)CCOCC1", + "COC(=O)c1ccc2c(c1)CCC(NC(=O)C(C)O)C(=O)N2", + "COc1ccc(CC(=O)NC2CCC(=O)NC2=O)cc1OC", + "O=C(O)CCCCCC(=O)N/N=C/c1ccccc1C(=O)O", + "COC(=O)[C@@H](NS(=O)(=O)c1cnc(-c2ccccc2)o1)C(C)C", + "O=c1[nH]c2ccc(S(=O)(=O)N3CCOC4(CCCC4)C3)cc2o1", + "CN1C(=O)c2ccc(S(=O)(=O)NC3CCC(O)CC3)cc2C1=O", + "Cc1cc(C(=O)O)ccc1S(=O)(=O)NC(C)c1c(C)noc1C", + "Cc1c(C(=O)O)oc2ccc(S(=O)(=O)N3CCN(C)CC3)cc12", + "COC(=O)c1ccc(NC(=O)C2CN(S(=O)(=O)C3CC3)C2)cc1", + "COC(=O)N1CCCc2cc(NC(=O)COCC(=O)O)ccc21", + "Cc1cccc(C(C)C)c1NC(=O)c1cnc(N)cn1", + "Cc1nc(C2CCN(C(=O)c3ccccc3C)C2)n[nH]1", + "O=C(N[C@@H]1CN2CCC1CC2)c1n[nH]c2ccccc12", + "CC(NC(=O)c1ccc2cn[nH]c2c1)C(=O)N1CCCC1", + "Cn1nccc1C1CCCCN1C(=O)c1ccc[nH]c1=O", + "Cc1ccc(C(=O)NCC(=O)NCc2ccn(C)n2)cc1", + "Cn1cc(C(=O)Nc2ccncc2)c(C2CCOCC2)n1", + "Cc1ccc(C(N)=O)cc1NC(=O)c1cnn(C(C)C)c1", + "Cc1nc2n(n1)CC(NC(=O)COc1ccccc1)CC2", + "CNC(=O)C1CCCC1NC(=O)c1ccc2[nH]ccc2n1", + "CC1(C)OCC2CC21NC(=O)c1cnn2ccc(N)cc12", + "CC(=O)NCCN(C)C(=O)c1ccccc1-c1ncc[nH]1", + "COc1ccc(NC(C)=O)cc1Nc1nc(SC)ncc1C", + "O=C(Nc1cccs1)N1CCC(c2nnc(C3CC3)o2)CC1", + "CC(C)(C)c1nnc(SCC(=O)c2ccccc2)n(N)c1=O", + "Cc1nc(C#N)c(NCC(c2cccs2)N2CCOCC2)o1", + "O=S(=O)(Cc1ccccc1)Nc1cnc(N2CCCC2)nc1", + "Cc1ccc(OC2CCN(C(=O)Nc3cccs3)CC2)nn1", + "Cc1cc(OC2CCN(C(=O)Nc3cccs3)C2)nc(C)n1", + "CC(=O)Nc1cnn(C2CCN(C(=O)c3cc(C)cs3)C2)c1", + "COCCN1CC(C(=O)Nc2ccc3[nH]ncc3c2)CC1=O", + "N#Cc1cncnc1N1CCC([C@@H]2CC[C@H](C(=O)O)O2)CC1", + "CCn1ccc(NC(=O)Nc2cccc(CCC(=O)O)c2)n1", + "CN(C)C(=O)C1CCCN1C(=O)c1cccc2[nH]c(=O)[nH]c12", + "CC[C@H](C)[C@H](NC(=O)c1cnn(-c2cccnc2)c1)C(=O)O", + "Cc1c(NC(=O)c2c(C(=O)O)cnn2C)cccc1N(C)C", + "COc1ccc(Cc2n[nH]c(N3CCOCC3)nc2=O)cc1", + "Cc1cc(C(=O)Nc2nn(C)c3c2CC(C)C(=O)N3)c(C)o1", + "CCN(/N=C/c1ccc(OC)cc1)c1cc(=O)n(C)c(=O)[nH]1", + "COc1ccc(NC(=O)N2CCc3nc[nH]c3C2)cc1OC", + "CCc1ccc(OCC(=O)NNC(=O)c2cc(C)[nH]n2)cc1", + "COc1ccccc1CNC(=O)Cn1c(N)nc(C)cc1=O", + "CS(=O)(=O)C1CCN(C(=O)Cn2cc(-c3ccccc3)nn2)C1", + "CCn1nc(C(=O)Nc2ccnc(S(C)(=O)=O)c2)cc1C1CC1", + "COc1ccc(C(=O)N2CCN(c3nnc(C)s3)CC2)c(O)c1", + "CCC(C#N)(CC)c1nc(Cc2cccc(S(N)(=O)=O)c2)no1", + "CCCOc1ccc(/C=N/n2c(=S)[nH]nc(C)c2=O)cc1OC", + "COC(=O)CSc1nnc(CNC(=O)c2cccc(C)c2)n1C", + "CC(C)OC(=O)c1cccc(NC(=O)CSc2nncn2C)c1", + "Cn1cc(S(=O)(=O)Nc2ccc(N3CCCCC3=O)cc2)cn1", + "CCOc1ccccc1S(=O)(=O)NCCn1ccn2nccc12", + "CNC(=O)NC(=O)Cn1cnc2sc3c(c2c1=O)CCCCC3", + "CCCCc1ccc(NC(=O)CSc2n[nH]c(=O)[nH]c2=O)cc1", + "COc1cc(OC)cc(C(C(=O)O)N2CCn3ncnc3C2)c1", + "Cc1nc2cc[nH]n2c(=O)c1CC(=O)N1CCCC(C(=O)O)C1", + "CCOC(=O)N(C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O", + "CS(=O)(=O)N1CCN(C(=O)Cn2c(=O)cnc3ccccc32)CC1", + "CCOC(=O)c1cnc(SC)nc1SCC(=O)Nc1onc(C)c1C", + "Cc1ccc(C)c(C2CCCN2C(=O)Nc2cnns2)c1", + "CCCc1nsc(NC2CCc3ccccc3NC2=O)n1", + "O=C(c1cccs1)N1CCCC(c2n[nH]c(C3CC3)n2)C1", + "CCC(C(=O)Nc1nnc2n1CCCS2)c1ccccc1", + "CCOc1cccc2sc(NCCCn3ccnc3)nc12", + "CCC(CC)Nc1ccc2nnc(-c3ccccn3)n2n1", + "Cc1nn(C)c2ncc(C(=O)Nc3cc(C(C)C)[nH]n3)cc12", + "O=C1CCC(NC(=O)Nc2cn[nH]c2-c2nccs2)C2(CCC2)N1", + "COc1cc2c(cc1NC(=O)NCc1cnn(C)n1)NC(=O)CC2", + "Cc1nsc(NC(=O)N2CCC(c3cnn(C)c3)CC2)c1C#N", + "c1ccc2[nH]c(CSc3nnnn3C3CCCCC3)nc2c1", + "S=c1[nH]nc(Cn2nnc3ccccc32)n1C1CCCCC1", + "CCc1cc(N2CCN(c3ncnc4nc[nH]c34)CC2)ncn1", + "CN1C[C@@H](NC(=O)c2ccn3nnnc3c2)[C@H](c2cncn2C)C1", + "CNC(=O)c1cnn(-c2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1", + "C=C1C(=O)OC[C@H]2C(C(=O)O)=CC3CC(C)(C)C[C@@]132", + "C=C1C(=O)OC2CC3(C)C(O)C(=O)C=C(C)C3CC12", + "COc1cc(O)c2c(=O)oc(CC(O)CC(C)O)cc2c1", + "CC1=CC23[C@H](C=C(C(=O)O)[C@@H]2COC(=O)[C@]3(O)CO)[C@@H]1C", + "CC(C)(O)[C@@H]1[C@H]2OC(=O)[C@@H]1[C@]1(O)C[C@H]3O[C@]34C(=O)O[C@H]2[C@]14C", + "CC(C)(C)[C@]1(O)C[C@@H]2OC(=O)C[C@@]23C(=O)O[C@@H]2OC(=O)[C@H](O)[C@]213", + "COc1cc(O)c(CCC(=O)O)cc1C1OC(=O)C(C)(O)C1O", + "O=C(/C=C/c1ccccc1O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O", + "CC(C)(C)[C@]1(O)C[C@@H]2OC(=O)C[C@@]23C(=O)O[C@@H]2OC(=O)[C@@H](O)[C@]213", + "O=C(O)/C=C/c1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O", + "O=C(O)/C=C/c1ccc(O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1", + "CC1=NN(C(=O)c2ccc(Br)cc2)C(O)(C(C)(C)C)C1", + "O=C(NC1CN(C2CCOCC2)C1)c1cccc(Br)c1", + "Cc1c(Br)sc2[nH]c(=O)n(C(C)(C)C(=O)OC(C)(C)C)c(=O)c12", + "Cc1cc(C)c(NC(=O)CN(CC(=O)O)CC(=O)O)c(C)c1Br", + "O=C(Nc1ccc(Cl)c(Cl)c1)NC1CN(C2CCOCC2)C1", + "CC(C)Nc1nc2cc(Cl)c(Cl)cc2n1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O", + "CCN1CCOC(CC(=O)Nc2ccc(C)c(Cl)c2)C1=O", + "O=C(CC(NC1CCCC1)C(=O)O)Nc1cccc(Cl)c1", + "O=C(NC1CCc2c(Cl)cccc21)N1CCCS(=O)(=O)CC1", + "CSCCC(NC(=O)CCNC(=O)c1ccc(Cl)cc1)C(=O)O", + "COC(=O)CCCNC(=O)c1cnc(OC2CCOC2)c(Cl)c1", + "CCOC(=O)CNC(=O)c1cnc(OC2CCOCC2)c(Cl)c1", + "CC(Oc1ccc(Cl)cc1)C(=O)NNC(=O)CC1CCS(=O)(=O)C1", + "Cc1nc(C)n(C(C)CC(=O)Nc2cc(Cl)ccc2C)n1", + "CCn1c(CNc2cccc(Cl)c2)nnc1SCC(=O)NC(=O)NC", + "CC(C)(C)N1C[C@@H](C(=O)O)[C@H](c2ccc(F)cc2F)C1", + "CC(c1ccccc1)S(=O)(=O)NC(=O)C1CCC(F)(F)CC1", + "O=C(O)CCCN1CCOC(c2ccc(OC(F)F)cc2)C1", + "O=C(O)[C@@H](Cc1ccccc1)NS(=O)(=O)CC1CCCC1(F)F", + "CCN1CCN(Cc2ccc(C(=O)O)cc2C(F)(F)F)CC1", + "O=S(=O)(NC1CN(C2CCOCC2)C1)c1cccc(C(F)(F)F)c1", + "CC(C)CNC(=O)N1CCN(c2ccnc(C(F)(F)F)c2)C(=O)C1", + "CCNC(=O)CNC(=O)C(NCC(F)(F)F)c1ccc(F)cc1C", + "Cc1cc(S(=O)(=O)NCC(c2ccsc2)N(C)C)ccc1F", + "Cc1cc(C(=O)N2CCCN(CC(=O)O)CC2)ccc1F", + "Cc1cc(S(=O)(=O)NCCC(O)c2cccn2C)ccc1F", + "CC(=O)NCC(=O)N1CCC(c2ccccc2F)S(=O)(=O)CC1", + "O=C(NCc1nnnn1-c1ccc(F)cc1)NC1CCCCC1", + "O=C(NCC(O)C1CCCC1)c1cc2cccnc2[nH]1", + "CC(C)Oc1ccc(C(C)NC(=O)c2cn[nH]c2)cc1", + "Cc1ccccc1C(C(=O)O)N(C)Cc1cnn(C)c1", + "CC(C)n1c(=O)cc(N[C@@H](C)c2ccccc2)[nH]c1=O", + "COc1ccc2nc(NC(=O)CC3CCNCC3)sc2c1", + "CCC1(CNC(=O)c2cnc3c(c2)NC(=O)CS3)CCC1", + "CNC(=O)Cn1c(CO)cnc1SCc1ccccc1C", + "CNS(=O)(=O)c1cccnc1Nc1cccc(C(C)C)c1", + "CC(=O)Nc1ccc(NC(=S)NC(=O)C2CCCC2)cc1", + "CC(C)c1nnc(NC(=O)CCCOc2ccccc2)s1", + "O=C(Cc1cccs1)Nc1cnn(CC2CCOCC2)c1", + "Cc1ccc2[nH]c(SCC(=O)N3CCOCC3)nc2c1C", + "O=C(Cc1ccsc1)Nc1cnn(CC2CCCCO2)c1", + "CCOc1nc2ccc(C(=O)NCC3CCCO3)cc2[nH]1", + "C[C@H](ONC(=O)C1CC(=O)N(C2CC2)C1)c1ccncc1", + "CCc1cnc(C2=NC(C)(C(C)C)C(=O)N2)c(C(=O)O)c1", + "NC(=O)c1ccc(C(=O)N2CCC(CCC(=O)O)CC2)nc1", + "NC(C(=O)Nc1ccc2c(c1)OCC(=O)N2)C1CCOCC1", + "CC1CCNC(=O)C1NC(=O)COc1ccc(C(N)=O)cc1", + "COCc1cnc(C2=NC(C)(C(C)C)C(=O)N2)c(C(=O)O)c1", + "COc1cc(C(=O)Nc2cc(C)nn2C)cc(OC)c1OC", + "CCOC(=O)c1ccccc1NC(=O)CC1NCCNC1=O", + "Cc1cnn(C)c1S(=O)(=O)Nc1ccc(CCCC(=O)O)cc1", + "NS(=O)(=O)C1CCN(C(=O)c2ccc(C(=O)NC3CC3)cc2)C1", + "CS(=O)(=O)C1CCCN(C(=O)c2ccc3[nH]c(=O)[nH]c3c2)CC1", + "Cc1ccc(S(=O)(=O)Nc2cc(C(C)(C)C)[nH]n2)cc1C(=O)O", + "CCOCc1nnc(NC(=O)Cc2ccc(OC)c(OC)c2)s1", + "CC(O)(CNC(=O)CCCc1ccc2[nH]c(=O)[nH]c2c1)C(=O)O", + "COc1cc(C(=O)O)cc(NS(=O)(=O)c2cnn(C(C)C)c2)c1OC", + "CSCCC(NC(=O)CCNC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O", + "Cc1ccc(-c2csc(NC(=O)CCC3CCNC3)n2)s1", + "C[C@@H](N=C(NC#N)Nc1ccc(C#N)cc1)C(C)(C)C", + "O=C(CC1CCCCC1)Nc1cccc(-n2cnnn2)c1", + "CC(C)Oc1ccc(C(=O)N2CCC(c3nn[nH]n3)C2)cc1", + "Cc1nnccc1C(=O)NCC1(c2cnn(C)c2)CCCO1", + "Cn1nncc1NC(=O)N1C[C@H](Cc2ccccc2)[C@@H](O)C1", + "Cc1cc(NC(=O)NC2CCN(c3ccccn3)CC2)on1", + "COc1cccc(NC(=O)N2CCCC2Cn2cncn2)c1", + "CCc1cnccc1C(=O)NC[C@H]1CC[C@@H](c2ncn[nH]2)O1", + "O=C(NCCNc1cc(-n2cccc2)ncn1)C1CCCO1", + "COCc1cc(=O)nc(N2CCN(c3ccccn3)CC2)[nH]1", + "Cc1cc(=O)nc(-n2ncc(C(=O)NC3CCCC3)c2C)[nH]1", + "Cc1cc(C)n(-c2ccc(N3CCCC(C(=O)O)C3)nn2)n1", + "O=C(O)Cn1ccc(NC(=O)c2cnn(C3CCCCC3)c2)n1", + "CCOCC(=O)Nc1cc(C)nn1-c1nc(=O)c2c([nH]1)CCC2", + "CC(C)NC(=O)c1nc(-c2ccnc(N3CCOCC3)c2)no1", + "CC(C)(O)CNS(=O)(=O)c1ccc(C#N)cc1NCc1ccn[nH]1", + "C=CCNC(=O)N1CCN(S(=O)(=O)c2c[nH]c3ncccc23)CC1", + "Cc1ccc(S(=O)(=O)N2CCCC2c2nncn2C)cc1C(N)=O", + "Cc1ccc(S(=O)(=O)NCc2nnc3n2CCN(C)C3=O)c(C)c1", + "Cc1nn(C)c(C)c1C(=O)Nc1ccc2c(c1)N(C)S(=O)(=O)N2C", + "CCOc1nccnc1N1CCC(NS(=O)(=O)c2cccnc2)C1", + "Cc1nc(-n2cccc2)sc1C(=O)N[C@@H](CCCNC(N)=O)C(=O)O", + "Cc1cccc(NC(=S)NNC(=O)Cn2nc(C)cc2C)c1", + "O=C(Nc1nc(C2CC2)cs1)NC1CCN(c2nccs2)CC1", + "Cc1nc2sc(C(c3cccs3)N3CCN(C)CC3)c(O)n2n1", + "Cc1ccc(NC(=S)NN(C)c2nc(C)cnc2C)cc1", + "CC(C)c1nc2ccc(NC(=O)CCCn3cnnn3)cc2[nH]1", + "CC(C)c1nc2cc(NC(=O)CCn3cnnn3)ccc2n1C", + "O=C(CCC1CCC1)NCc1ccc(C(=O)O)cc1", + "CN(CC(=O)O)C(=O)C1(c2ccccc2)CCCC1", + "Cc1cccc(CC(=O)NC2(C(=O)O)CCCC2)c1", + "CCN(CC(=O)O)C(=O)Cc1ccc2c(c1)CCC2", + "Cc1cccc(C(=O)N2CCCCC2C(=O)O)c1C", + "Cc1ccccc1C(=O)NC1(C(=O)O)CCCCC1", + "Cc1cc(C)cc(C(=O)N2CCCC(C(=O)O)C2)c1", + "Cc1cc(C)cc(C(=O)N2CCCCC2C(=O)O)c1", + "Cc1cccc(C)c1C(=O)N1CCCC(C(=O)O)C1", + "CCc1ccccc1C(=O)N1CCC(OC)(C(=O)O)C1", + "Cc1ccc(C(=O)NC2(CC(=O)O)CCOCC2)cc1", + "CC1CCCN(C(=O)COc2ccccc2)C1C(=O)O", + "CCOC1CC1C(=O)Nc1ccc(CCC(=O)O)cc1", + "O=C(O)c1ccc(C(=O)N2CCCC2CCCO)cc1", + "CC(CNC(=O)c1cccc(C2CCOC2)c1)C(=O)O", + "Cc1ccc(CC(=O)N2CCC3(CC2)CC3C(=O)O)o1", + "C[C@H]1CC[C@@H](C(=O)O)CN1C(=O)OCc1ccccc1", + "CC(C)(C)OC(=O)N1CCc2ccccc2[C@H]1C(=O)O", + "C[C@@H]1CC[C@H](C(=O)O)CN1C(=O)OCc1ccccc1", + "CC(C)(C)OC(=O)N1c2ccccc2CC[C@H]1C(=O)O", + "CC(C)(C)OC(=O)N1CCc2ccccc2C1C(=O)O", + "CC(C)(C)OC(=O)NC1(C(=O)O)CCc2ccccc21", + "CC(C)(C)OC(=O)N1Cc2ccccc2C[C@@H]1C(=O)O", + "CC(C)(C)OC(=O)N1Cc2ccccc2C[C@H]1C(=O)O", + "CC1=CC(C)CN(S(=O)(=O)c2ccc(C(=O)O)c(C)c2)C1", + "CC(O)(CNS(=O)(=O)CCc1ccccc1)c1ccco1", + "Cc1coc(C(=O)NC2CCOC3(C2)CC(C(=O)O)C3)c1", + "Cc1cc(OCC(=O)O)ccc1NC(=O)C1CCCOC1", + "COc1cc(C)c(C(=O)NCC2CCCO2)cc1C(=O)O", + "CC(C)[C@@H](NC(=O)c1ccc2c(c1)OCCCO2)C(=O)O", + "CC(C)(C)OC(=O)N1CCc2cc(O)ccc2C1C(=O)O", + "Cc1cc(C(=O)N2CC[S+]([O-])CC2)cc(C)c1OCC(=O)O", + "CC(C(=O)N1C[C@@H](C(=O)O)[C@H](c2ccccc2)C1)S(C)(=O)=O", + "COc1ccc2c(c1)O[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)N2", + "O=C(CCC1CCCCC1)Nc1cccc(Br)c1", + "CCN(c1cc(Br)cc(C(=O)O)c1C)C1CCOCC1", + "O=C(NC(CO)CN1CCCCC1)c1cc(F)cc(Cl)c1", + "CC(=O)N1CCN(CC(=O)Nc2cc(Cl)ccc2C)CC1", + "CC(C(=O)Nc1ccccc1Cl)N1CCC(O)(C(N)=O)CC1", + "CCCOc1cc(S(=O)(=O)NCCCn2ccnc2)ccc1Cl", + "COC(=O)c1ncc(NC(=O)NCC2CCCC(C)O2)cc1Cl", + "COc1cc(Cl)c(/C=N/NC(=O)CN2CCOCC2)cc1OC", + "O=C(O)CC1CCN(CC(O)c2cccc(Cl)c2)CC1", + "O=C(NS(=O)(=O)c1sccc1Cl)C1CCC2CCCCC2C1", + "Cc1ccc(Cl)c(OC(C)C(=O)NC2CCS(=O)(=O)CC2)c1", + "Cc1ccc(Cl)cc1S(=O)(=O)N1CCCC(CCC(=O)O)C1", + "CSCC(C)NC(=O)N[C@H]1CCO[C@@H]1c1ccc(F)c(F)c1", + "Cc1cc2nccc(NC(=O)NC3CCN(CC(F)F)CC3)n2n1", + "O=C(NCc1ncc(C(F)(F)F)[nH]1)C1CC1C1CCCCC1", + "CC(NC(=O)c1cc(C(F)(F)F)nn1C)C1CC2CCC1C2", + "CC(C)(C)NC(=O)C1CCN(c2ccnc(C(F)(F)F)c2)C1", + "Cc1cc(F)cc(NC(=O)NC2CCN(CC(=O)O)CC2)c1", + "Cc1cc(C(=O)O)c(F)c(S(=O)(=O)NCC2CCOCC2C)c1", + "CC(=O)Nc1cccc(NC(=O)C2CC2(C)C)c1C", + "CC(C)Cn1c(=S)[nH]c2sc3c(c2c1=O)CC(C)(C)OC3", + "Cc1cc(C(=O)N2CCC(CCC(=O)O)CC2)ccn1", + "CC1(C)CCCN1C(=O)NCc1cccc(C(=O)O)c1", + "O=C(NCCC1(O)CCC1)Nc1cccc2c1CCO2", + "O=C(NC(Cc1ccccn1)C(=O)O)C1CCCCC1", + "CC(C)(O)C(C)(C)NC(=O)Cc1noc2ccccc12", + "CNC(=O)C1CCCCN1C(=O)c1ccc(C)c(O)c1", + "Cc1cccc(NC(=O)N2CCCC(CC(=O)O)C2)c1", + "CC(C)C[C@H](NC(=O)N1CCc2ccccc21)C(=O)O", + "CC(C)CC1NC(=O)C(Cc2ccc(O)cc2)NC1=O", + "COC(=O)c1c(NC(=S)NC(=O)C(C)(C)C)sc2c1CCC2", + "O=C(NC1CCOC2(CCOCC2)C1)c1cncc(O)c1", + "CC1CC(NC(=O)NCc2cccc(C(=O)O)c2)C(C)O1", + "CCC1(C(=O)N2CCC(c3cc(C(=O)O)on3)CC2)CC1", + "CC(C)(C)CC(CC(=O)O)NS(=O)(=O)c1ccccc1C#N", + "O=C(O)CCC1CCCN(C(=O)CNC(=O)c2cccs2)C1", + "CN1CCCc2ccc(S(=O)(=O)NC(=O)C3(C)COC3)cc21", + "Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NC1CC1", + "CC(=O)c1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1", + "CC(C)(C)c1csc(NC(=O)C2C3CCC(O3)C2C(=O)O)n1", + "CC(C)(C)SCCNC(=O)CN1C(=O)c2ccccc2S1(=O)=O", + "COc1cc(CN2CCNC(=O)C2CC(=O)O)cc(OC)c1", + "CC(=O)NC(CCC(=O)O)C(=O)NCCc1ccc(O)cc1", + "COc1cccc(CN2CCNC(=O)C2CC(=O)O)c1OC", + "COCCC(C)(O)CNC(=O)Cn1c(=O)oc2ccccc21", + "CS(=O)(=O)c1ccc(NC(=O)N2CCCC(CC(=O)O)C2)cc1", + "CC(C)c1ccc(C(=O)O)cc1S(=O)(=O)N1CCNC(=O)CC1", + "CCCCC(NS(=O)(=O)c1ccc2c(c1)CCC(=O)N2)C(=O)O", + "COc1ccc(C(=O)NCC(=O)NC(CCSC)C(=O)O)cc1", + "CC1(C)CC(CCC(=O)Nc2ccc(S(N)(=O)=O)cc2)C(=O)O1", + "CCOC(=O)c1sc(NC(=O)C2CCCCC2C(=O)O)nc1C", + "CC(C)n1ncnc1CNS(=O)(=O)c1ccc2c(c1)CCC2", + "Cc1nn(C)cc1S(=O)(=O)NCC1Cc2ccccc2CN1", + "COc1ccc(NC(=S)NCCCn2ccnc2)cc1OC", + "CCCSc1n[nH]c(=O)nc1Nc1ccccc1OC(C)C", + "Cc1nc(N(C)C)nc(C)c1NS(=O)(=O)Cc1ccccc1", + "CC(C)CC(C(=O)Nc1nc(CC(N)=O)cs1)n1cccc1", + "O=C(NCc1cccs1)Nc1cnn(CC2CCCCO2)c1", + "Cc1ccc(C#N)c(N2CCCC(NS(=O)(=O)C3CC3)C2)n1", + "CSCCC(C(=O)Nc1nnc(C2CCCO2)s1)n1cccc1", + "CCCCN1CNc2c(C(=O)OCC)sc3nc(SC)nc1c23", + "Cc1ccc(N2CCC(NC(=O)C(C)NC(N)=O)C2=O)cc1", + "CC1CCN(C(=O)C(=O)N2CCc3c(nc[nH]c3=O)C2)CC1", + "Cc1noc(C)c1CNC(=O)c1n[nH]c2c1C[C@H](C)O[C@@H]2C", + "COc1ccc(OC)c(Nc2nc(=O)c(C(C)(C)C)n[nH]2)c1", + "Cc1noc(C)c1C(=O)Nc1cnn(CC2CCCCO2)c1", + "CC(=O)c1ccc(S(=O)(=O)NC(Cn2nccn2)C(C)C)cc1", + "O=C(O)Cn1cc(NC(=O)C2CC(=O)N(C3CCCC3)C2)cn1", + "CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC", + "Cc1nc(-c2cc(S(=O)(=O)NCC(=O)NC3CCCC3)c(C)s2)no1", + "COCCC(=O)N1CCC(NC(=O)c2cnc(C(=O)O)cn2)CC1", + "CNC(=O)c1ccc(OC)c(NC(=O)CNC(=O)CNC(C)=O)c1", + "CC(NS(=O)(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1)C(=O)NC(C)(C)C", + "CC(C)C(C(=O)Nc1c2c(nn1C)CSC2)n1cccc1", + "c1cc2sc(NC3CCN(C4CCOCC4)C3)nc2cn1", + "Cc1nccn1CC1CCN(C(=O)Nc2cccs2)CC1", + "CC(=O)N1CCC(Nc2ccc3nnc(C4CC4)n3n2)CC1", + "Cc1cc(NC[C@H]2CC[C@@H](c3ncn[nH]3)O2)nc(C2CC2)n1", + "Cc1ncc(NC(=O)N[C@H]2CCC[C@H]2Oc2cnn(C)c2)cn1", + "COc1cc(C(=O)OC2OC(CO)C(O)C(O)C2O)cc(O)c1OC", + "COc1cc(C(=O)O)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O", + "C/C1=C\\[C@H]2OC(=O)[C@@H](C)[C@@H]2CCC(C(=O)O)=CCC1", + "CC1=C2CC(=O)C(C)CC/C=C(\\C)CC2(O)OC1=O", + "C=C1C(=O)O[C@@H]2[C@H]1[C@H](O)C[C@]1(C)[C@@H](O)CC=C(C)[C@@H]21", + "C=C(CO)[C@@]12O[C@@H]1[C@@]1(C)C(=CC2=O)CC[C@@H](O)[C@@H]1C", + "C[C@@H]1C(=O)OC[C@H]2C(C(=O)O)=C[C@@H]3CC(C)(C)C[C@]312", + "Cc1ccc(C(C)(O)C(=O)/C=C/C(C)(C)O)c(O)c1", + "CC1=C2CC(C)(C)CC2C(O)C2=C(C1)C(=O)OC2O", + "CCC1=C(C)C(=O)C(C)CC12C(=O)CCC2C(=O)O", + "CC1=C2CC3OC3(C)CCC3OC3(C)CC2OC1=O", + "C=C1C(=O)OC2/C=C(\\C)CCC=C(CO)CC(O)C12", + "CC(C)=CCC1(CC=C(C)C)C(=O)C(O)=C(O)C1=O", + "CC1=CC(=O)CC(C)(C)C1(O)/C=C/C(C)=C\\C(=O)O", + "CC1(C)CC2C=C(C(=O)O)C3COC(=O)C(O)(CO)C23C1", + "COc1c(C)c(OCC(O)C(C)(C)O)cc2c1COC2=O", + "COCCN1CCC(CNC(=O)Nc2ccc(F)c(Cl)c2)C1", + "Cn1cc(Cl)cc1C(=O)N1CCCC(C(C)(C)C(=O)O)C1", + "COCC1(O)CCN(C(=O)Nc2ccc(Cl)cc2C)CC1", + "C[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)NCC1(O)CCCC1", + "CC1CN(C(=O)C(C)NS(=O)(=O)c2cccc(Cl)c2)CC(C)O1", + "COC(=O)CCNC(=O)C(CCSC)NC(=O)c1nc(SC)ncc1Cl", + "CCOc1cccc(NC(=O)NC2(C)CCC(F)(F)CC2)n1", + "CC(C)(C)C(=O)N1CCC(Nc2cc(C(F)(F)F)ncn2)CC1", + "Cc1nc(NC2CCN(C3CCOCC3)C2)cc(C(F)(F)F)n1", + "CCCS(=O)(=O)N1CCC(C(=O)Nc2ccccc2F)CC1", + "Cc1ncccc1C(=O)NCC(=O)NC1CCCCC1", + "O=C(C[C@@H]1CNC[C@H]1O)NCc1cncc2c1CCC2", + "CCc1[nH]nc(NC(=O)c2cc(C(C)C)oc2C)c1C", + "CN1C[C@H]2CN(C(=O)Cc3cncc(O)c3)C[C@@]2(C)C1", + "Cc1nc(-c2c[nH]c(C(=O)NC(C)(C)C(C)(C)O)c2)cs1", + "CCOc1ccc2nc(SCCN3CCOCC3)[nH]c2c1", + "CC(C)NCC(=O)N/N=C/c1ccc(OC2CSC2)cc1", + "CCCCc1ccc(NS(=O)(=O)c2cn(C)nc2C)cc1", + "Cc1sc(NC(=S)NC(=O)C2CCCCC2)c(C(N)=O)c1C", + "CCn1nc(C)cc1C(=O)N1CCC2(CC1)CC2C(=O)O", + "COC1(CNc2cc(C)nc3onc(C)c23)CCOCC1", + "NC(=O)C1(O)CCN(C(=O)c2scnc2C2CCCC2)CC1", + "O=C(NS(=O)(=O)Cc1ccccn1)[C@H]1C[C@@H]1C1CCNCC1", + "Cc1c(NC(=O)C2CC23CCS(=O)(=O)CC3)n[nH]c1C1CC1", + "Cc1ccc(S(=O)(=O)NC(=O)NN2CC3CCCC3C2)cc1", + "CCOC(=O)c1sc(C)c(C(N)=O)c1NC1=NCCCCC1", + "CC(=O)Nc1ccc(S(=O)(=O)N2CC(N3CCCC3)C2)cc1", + "NC(=O)c1c(NC(=O)CN2CCOCC2)sc2c1CCCC2", + "CSCC[C@H](NC(=O)Cn1nc2c(cc1=O)CCCC2)C(=O)O", + "Cc1nn(C)c(C)c1S(=O)(=O)NCC1(O)CCCc2occc21", + "CC(=O)Nc1ccc(S(=O)(=O)NNC(=O)C2CCCCC2)cc1", + "CC1(C(=O)O)CCN(C(=O)C2CCC3(CC2)NC(=O)NC3=O)C1", + "CCc1cc(N2CCC(c3ncc[nH]3)CC2)nc(C)n1", + "CN(C)CC(=O)N1CCN(c2cccc3[nH]cnc23)CC1", + "CCCC(C)CC(=O)NCc1ccc(-c2nn[nH]n2)cc1", + "Cc1cc(C)c(C(=O)NC[C@H]2CC[C@@H](c3n[nH]c(C)n3)O2)[nH]1", + "C[C@@H]1CNC[C@H]1c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1", + "CC(C)(C)OC(=O)N1CCN(c2ncnc3cc[nH]c23)CC1", + "Cc1cc(-c2ccncc2)nn1CCNC(=O)CN(C)S(C)(=O)=O", + "COC(C)c1nsc(NCc2ccnc(N3CCCC3)c2)n1", + "CSCCC(C(=O)Nc1n[nH]c(C2CCC2)n1)n1cccc1", + "C[C@H](O)CN1CCN(C(=O)Nc2ccc(-n3cnnn3)cc2)CC1", + "CC(C)c1cc(-c2nn3c(CN4CCCCC4)nnc3s2)n[nH]1", + "CCc1ccc(C(=O)N(CCC(=O)O)C(C)C)cc1", + "O=C(O)C1(NC(CO)Cc2ccccc2)CCCC1", + "O=C(O)CCC1CCN(C(=O)CCc2cccs2)CC1", + "CC(C)(C)c1ccc(S(=O)(=O)NC(=O)C2CC=CCC2)s1", + "CCC1COCCN1CCOc1cccc(C(=O)O)c1", + "O=C(N[C@H]1CC=CC[C@H]1C(=O)O)[C@@H]1CC[C@H]2C[C@@H]1CO2", + "O=C(O)CCCCCCCNC(=O)c1ccccc1O", + "CC(C)(C)OC(=O)N(CCC(=O)O)Cc1ccccc1", + "C[C@H](c1ccccc1)[C@H](NC(=O)OC(C)(C)C)C(=O)O", + "Cc1ccc(C[C@@H](NC(=O)OC(C)(C)C)C(=O)O)cc1", + "CN(C(=O)OC(C)(C)C)[C@H](Cc1ccccc1)C(=O)O", + "Cc1cccc(C[C@@H](NC(=O)OC(C)(C)C)C(=O)O)c1", + "Cc1ccc(CC(NC(=O)OC(C)(C)C)C(=O)O)cc1", + "Cc1ccc(S(=O)(=O)NC(=O)C2CCOC(C)C2)c(C)c1", + "CCC1(C(=O)O)CCCN1S(=O)(=O)Cc1cccc(C)c1", + "Cc1ccc(C)c(S(=O)(=O)N2CCCC2CCC(=O)O)c1", + "COc1ccc(C(=O)NS(=O)(=O)C2CCCCC2)c(C)c1", + "CC(C)c1ccc(S(=O)(=O)N[C@H]2CC[C@@H](C(=O)O)C2)cc1", + "CS(=O)(=O)C1CCCN(C(=O)Cc2ccc(O)cc2)CC1", + "Cc1ccc(C)c(S(=O)(=O)NC2(C(=O)O)CCCCC2)c1", + "CCCCOc1ccc(C(=O)NC2CCS(=O)(=O)C2)cc1", + "CC(C)c1ccc(OCC(=O)NC2CCS(=O)(=O)C2)cc1", + "CC1CCc2sc(C(=O)NS(=O)(=O)CC3CCCO3)cc2C1", + "COC1(C(=O)O)CCN(S(=O)(=O)Cc2c(C)cccc2C)C1", + "CCc1ccccc1S(=O)(=O)NC(CC1CCOC1)C(=O)O", + "COc1cccc(S(=O)(=O)N2CCC(CCC(=O)O)CC2)c1", + "Cc1cccc(C(NS(=O)(=O)CC2CCCCO2)C(=O)O)c1", + "COc1ccc(OCC(=O)N(C)C2(C)CCS(=O)(=O)C2)cc1", + "CC(=O)N[C@H]1[C@@H](OCc2ccccc2)O[C@H](CO)[C@H](O)[C@@H]1O", + "CC(=O)N[C@H]1[C@@H](OCc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1O", + "COc1cc(C(=O)NC(C(=O)O)C(C)C)cc(OC)c1OC", + "CN(CC1CCOCC1)S(=O)(=O)c1ccc(OCC(=O)O)cc1", + "COc1ccc(OC)c(S(=O)(=O)NC2(CC(=O)O)CCCC2)c1", + "COc1ccc(S(=O)(=O)N2CCCC(S(C)(=O)=O)CC2)cc1C(=O)O", + "CCN1CCN(C(=O)NCCS(=O)(=O)c2ccc(Cl)cc2)CC1", + "CC(C)(C)C1CCN(c2ncc(S(N)(=O)=O)cc2C(F)(F)F)CC1", + "CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F", + "CCC(N)(CC)C(=O)NC(CC(=O)O)c1ccccc1", + "Cc1coc(C)c1C(=O)NCC(=O)NC1CCCCC1", + "CC(C)C[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O", + "CCCCNCC(=O)Nc1sc2c(c1C(=O)O)CCCC2", + "Cc1cc(C)cc(NC(=O)C2CCN(S(C)(=O)=O)CC2)c1", + "CCC(=O)N1CCCc2cc(NS(=O)(=O)C(C)C)ccc21", + "CCCS(=O)(=O)NCC1CC(=O)N(Cc2ccccc2)C1", + "CCCNS(=O)(=O)c1cc2c(cc1C)CCN2C(=O)CC", + "CCC1(NC(=O)Cn2c(C)cc(O)cc2=O)CCOCC1", + "Cc1cc(C)cc(C(=O)NOCCCCCC(=O)NO)c1", + "CC(C)Cc1cc(C(=O)NC2(C)CCS(=O)(=O)C2)cc(=O)[nH]1", + "CCNS(=O)(=O)C1CCN(C(C(=O)O)c2ccccc2C)C1", + "NS(=O)(=O)c1ccccc1CNC(=O)C(O)C1CCCCC1", + "CN(C)C(=O)c1cccc(S(=O)(=O)NC2CCCOCC2)c1", + "Cc1cc(C(=O)NC2CCCOCC2)cc(S(N)(=O)=O)c1C", + "CC(O)c1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1", + "CC(C)CS(=O)(=O)Nc1ccc2c(c1)NC(=O)C(C)(C)CO2", + "CC(C)(C)NS(=O)(=O)c1ccc(NC(=O)C2CCCO2)cc1", + "CC(C)S(=O)(=O)Nc1ccc2c(c1)OCC(C)(C)C(=O)N2C", + "COc1ccc(NC(=O)NCC2(O)CCOCC2)c(OC)c1", + "CC(NC(=O)C(N)CC(O)C(=O)O)C(O)C12CC1CC=CC2=O", + "CCOC(=O)c1cccc(S(=O)(=O)N2CCCC(NS(C)(=O)=O)C2)c1", + "Cc1ccc(S(=O)(=O)NC(CCC(=O)O)C(=O)O)c(C)c1N(C)S(C)(=O)=O", + "Cc1noc(C)c1C(C)(C)NC(=O)c1cnn(C(C)C)c1", + "Cc1nccc(N[C@@H]2COCC[C@@H]2NC(=O)C2CC2C)n1", + "CC(C)c1cc(C(=O)N2CCN(C(=O)C3CC3)CC2)n[nH]1", + "Cc1nc(N2CCOCC2)ccc1NC(=O)N1CC(CO)C1", + "O=C(NC1CCC(CO)CC1)C1CC(=O)N(c2cn[nH]c2)C1", + "CNC1(CNC(=O)Nc2cccc(NC(=O)OC)c2)CCC1", + "Cc1cc(=O)[nH]c(N2CCCC(NC(=O)OCC3CC3)C2)n1", + "Cc1nnc(-c2c(C)[nH]c(C)c2S(=O)(=O)N2CCCC(C)C2)o1", + "Cc1cc2c(cc1NC(=O)NC1CCCC1)N(C)S(=O)(=O)N2C", + "Cc1[nH]c2cc(=O)[nH]n2c(=O)c1CCC(=O)N[C@H](CO)C(C)C", + "CC(NC(=O)C1CCN(C(=O)N(C)C)CC1)c1ncc(C(=O)O)s1", + "Cc1nc(C2CCCN(c3cc(C(C)C)ncn3)C2)n[nH]1", + "Cc1ccc(-n2nnnc2CNC(=O)NC(C)(C)C)cc1C", + "Cc1cc(N2CCC(C(=O)NC(C)(C)C)C2)n2ncnc2n1", + "CCC(CC)C(=O)NCCNc1ccc(-n2cccn2)nn1", + "CCNc1cc(NCCNC(=O)c2sc(C)nc2C)nc(C)n1", + "C=C1[C@H]2CC[C@H](C(=O)O)[C@@]23CC[C@H](C3)C1(C)C", + "C=C1CCC[C@]2(C)CC[C@@H](C(=C)C(=O)O)[C@H](O)[C@@H]12", + "CC1=C2[C@@H]([C@H](C)CC[C@H]2/C=C(\\C)C(=O)O)[C@H](O)C1", + "CC1CCC2C(C(=O)O)=CC3(O)CC(C)(C)CC123", + "C=C1CCC[C@]2(C)CC[C@@](O)(C(=C)C(=O)O)C[C@@H]12", + "C=C(C(=O)O)[C@@H]1CC=C(CCC(C)=O)[C@@H](C)CC1", + "C=C(C(=O)O)C1CC2=C(C)CCCC2(C)C[C@@H]1O", + "CC1(C)CCCC2(C)C1CC=C1C(=O)OC(O)C12O", + "C=C(C(=O)O)C1CCC(C)C2CCC(=O)OC2(C)C1", + "CC1(C)CC2C(C1)C(C)(O)C13CC1(COC3=O)C2O", + "CC(C)CCCC(C)(O)c1ccc(C(=O)O)cc1O", + "CC1(C)CC2C(O)C3=C(CC(C)(O)C2C1)C(=O)OC3", + "CC1C(=O)CC2C3CCC(C(=O)O)C12CC3(C)CO", + "CC1C(=O)CC2C3C(O)CC(C(=O)O)C12CC3(C)C", + "C=C(C(=O)O)[C@@H]1CC[C@@]2(C)CC[C@H](O)[C@@]2(C(C)=O)C1", + "CC1=C2C[C@@]3(C)C(CCC[C@@H]3C)C(O)C2(O)OC1=O", + "C=C(C(=O)O)[C@H]1C[C@]2(C)[C@@H](O)CC[C@]23O[C@H]1C[C@@H]3C", + "CC1(C)CCCC2(C)C3=C(C(=O)OC3O)C(O)CC12", + "CCCCCCCCCC1=C(O)C(=O)C=C(O)C1=O", + "CCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1", + "CC(CO)CCCC(C)(O)c1ccc(C(=O)O)cc1O", + "CC(C)(O)CCCC(C)(O)c1ccc(C(=O)O)cc1O", + "C/C(CO)=C1/CCC23COC(C2)C(O)(C(=O)O)CCC13", + "CC1(C)CC2C(O)C3=C(CC(C)(O)C2C1)C(=O)OC3O", + "CCOC(=O)[C@H]1[C@H]2CCC(=O)[C@H]2C[C@@H](CC)[C@@H]1C(=O)O", + "CC(O)(CO)CCCC(C)(O)c1ccc(C(=O)O)cc1O", + "CCCSc1nc(Cl)c(N)c(N[C@@H]2C[C@H](O)[C@H]3OC(C)(C)O[C@H]32)n1", + "CNC(=O)[C@]12CCOC[C@H]1CN(C(=O)NC1CCC(F)(F)C1)C2", + "Cc1nc(N(C)CC2CN(C(=O)OC(C)(C)C)C2)[nH]c(=O)c1F", + "Cc1cc(NC(=O)NC2CC(C)(C)OC2(C)C)ccn1", + "Cc1nnccc1C(=O)NC1(CO)CCCCCCC1", + "CNCCCC(=O)NC(C)c1cccc(NC(C)=O)c1", + "CC(C(=O)NCc1cccc(O)c1)N1CCN(C)CC1", + "CCN(CC)CCNC(=O)c1ccc(NC(C)=O)cc1", + "CC1CC(C)C(C(=O)Nc2cc(C3CCCOC3)[nH]n2)O1", + "CNC(=O)[C@@H](NC(=O)c1ccc(C(C)C)[nH]c1=O)C(C)C", + "COc1cc(NC(=O)N2CCC(O)CC(C)(C)C2)ccn1", + "Cc1[nH]c(=O)[nH]c(=O)c1CC(=O)N1CC(C)CCCC1C", + "CCCCCC1CC(CC(C)C(=O)Nc2nncs2)C(=O)O1", + "CC(C)(C)c1coc(CNC(=O)N2CCC[C@@H](C(=O)O)C2)n1", + "Cn1cc(S(=O)(=O)N2CCCCC2C(=O)O)c(C2CCCC2)n1", + "O=C(NC1CCCCC1)c1cc(S(=O)(=O)N2CCOCC2)c[nH]1", + "CC1CN(C(=O)NCc2cccc(NS(C)(=O)=O)c2)CCCO1", + "CCN1CCC[C@H]1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC", + "CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC", + "CC(=O)Nc1ccc(S(=O)(=O)NCCCN2CCOCC2)cc1", + "CCc1c(C(=O)NNC(=S)NC2CCCCC2)csc1C", + "O=C(NCC1CCN(C2CCSC2)CC1)Nc1cccs1", + "CCc1[nH]nc(NC(=O)c2cc(C(C)(C)C)nn2C)c1C", + "CNC(=O)CN1CCC(NC(=O)Nc2ccnc(C)c2)CC1", + "CC(=O)NC1(C(=O)N2CCC(c3ncn[nH]3)C2)CCCCC1", + "CCCCn1nnnc1NCc1ccc(OC)c(OC)c1OC", + "CSc1nc(NCCCn2ccnc2)cc(C(C)(C)C)n1", + "Cc1cn2nc(NCC3(N4CCSCC4)CCCC3)sc2n1", + "CCc1nsc(N2CCN(C(=O)Nc3cn(C)nc3CC)CC2)n1", + "CCCCc1c(CC=C(C)C)[nH]c(O)c(C)c1=O", + "CC(C)=CC1C(C(=O)NC2CC(C(=O)O)C2)C1(C)C", + "CC(C)(C)CC1CCCN1Cc1ccoc1C(=O)O", + "O=C(O)CC1CCN(C(=O)C2CCC=CCC2)CC1", + "CC1CCC(NC(=O)C2CC=CCC2C(=O)O)CC1", + "CC(C)(C)c1ccc(S(=O)(=O)NCC2(O)CCC2)cc1", + "O=C(O)C1CC12CCN(C(=O)CCC1CCCO1)CC2", + "CCCCC(NS(=O)(=O)c1ccc(C(C)C)cc1)C(=O)O", + "COc1cccc(S(=O)(=O)NCC(O)C2CCCCC2)c1", + "CSCCC(NS(=O)(=O)c1ccc(C(C)(C)C)cc1)C(=O)O", + "CCCCCCC1=C(C)C(=O)N(C(C(=O)O)C(C)O)C1=O", + "COc1ccc(CCS(=O)(=O)NCC2(O)CCOCC2)cc1", + "COc1cc(C)c(C)cc1S(=O)(=O)NCC1(O)CCOCC1", + "COc1cc(C)c(S(=O)(=O)N[C@H](C(=O)O)C(C)(C)C)cc1OC", + "CC(C)NC(=O)C1CCCC(NC(=O)C2C(C)C2(F)F)C1", + "COC1(C(=O)O)CCN(Cc2nc(C(C)(C)C)cs2)CC1", + "COC1(CNC(=O)CCc2c(C)noc2C)CCSCC1", + "CCCCS(=O)(=O)NCC1CCN(C(=O)c2ccoc2)CC1", + "CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O", + "COC1(CNC(=O)c2cc(C)oc2C)CCN(S(C)(=O)=O)CC1", + "C[C@@H](Cn1cc(C2CC2)nn1)NC(=O)C1(C)CCCOC1", + "CC1CCCC(NC(=O)C[S+]([O-])c2n[nH]c(C3CC3)n2)C1C", + "O=S(=O)(NC1CCNC12CCC2)c1ccnn1CC1CCC1", + "CN(C)S(=O)(=O)N1CCC(CNC(=O)Nc2ccccc2)CC1", + "C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CNS(N)(=O)=O)C3)[C@H](C)[C@H]12", + "C[C@]1(O)C[C@@H](O)[C@]2(O)C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21", + "OC[C@H]1O[C@@H](O[C@@H]2OCC[C@H]3[C@H](O)[C@@H]4O[C@]4(CO)[C@@H]23)[C@H](O)[C@@H](O)[C@@H]1O", + "C=C(/C=C/C(CCC(=O)O)C(C)C)CCC(C)=O", + "CC(C)C(=O)C1(C(C)CC(=O)O)CCC(C)C(=O)C1", + "CC(C)C(O)CCCCCC1OCC2=C1C(=O)OC2", + "C=C(C(=O)O)C1CCC2(C)CCC(O)C(C)(O)C2C1", + "CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)[C@H]1C[C@@H]1C(=O)O", + "CC1(C)CCCC2(C)C1C(O)C=C(CO)C2(O)C(=O)O", + "CCC/C=C/C=C/C(CCC(=O)OC)C(CO)C(=O)O", + "CC[C@@H](C)[C@@H](CO)NC(=O)c1n[nH]c2c1CCCCC2", + "O=S(=O)(CCC1CCCOC1)N1CCCC(c2ccn[nH]2)C1", + "Cc1nn(C)cc1S(=O)(=O)NC(=O)CC1CCC(C)(C)CC1", + "O=S(=O)(Nc1cnn(CC2CCOCC2)c1)C1CCCCC1", + "COCCCN(C)C(=O)Nc1ccc(S(=O)(=O)N(C)C)c(C)c1", + "CCNC(=O)N1CCC(NC(=O)c2cc(C(C)C)nn2C)C1", + "CCC(NC(=O)CC1C=CS(=O)(=O)C1)C1CCCCC1", + "O=C(CC1CCCCCC1)N1CCC(O)(C(=O)O)CC1", + "COC1(C(=O)NC2CCC(C(=O)O)CC2)CCCCC1", + "CC(C)(C)OC(=O)N1CCC2(CCC(C(=O)O)CC2)C1", + "CC(C)(C)OC(=O)N1CC2(CCC(CC(=O)O)CC2)C1", + "CC1OC(C)C(C(=O)N2CCCN(CC(=O)O)CC2)C1C", + "CC(C)(C)C(=O)NCC(=O)N1CCC(CCC(=O)O)CC1", + "CNC(=O)CS(=O)(=O)C1CCN(C(=O)CC2CCCC2)CC1", + "CC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H]1O[C@@H]1C(=O)O", + "CCC(CC)(CNC(=O)C1(Cc2cn[nH]n2)CCC1)OC", + "CC1CCC2C(C)(C)CC(C)(CO)C2(O)C1C(=O)O", + "CC1(C)CCCC2(C)C1C(O)C=C(CO)C2(O)CO", + "C=CCCCCCCCCC(CCC(=O)O)C(=O)O", + "CCCCCC=CCCCC(C(=O)O)C(O)CC(=O)O", + "C=CCCCCCCCCC(C(=O)O)C(O)CC(=O)O", + "CC(C)N1C(=O)CN(C(=O)CC2(C)CCS(=O)(=O)N2)CC1(C)C", + "CC(C)C[C@H](NC(=O)[C@H]1O[C@@H]1C(=O)O)C(=O)NCCCCN=C(N)N", + "NC(N)=NCCC[C@H](N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O", + "CCCCC1CCC(C(=O)NC2CCS(=O)(=O)C2)CC1", + "COCO[C@H]([C@@H](C)C(=O)O)[C@@H]1CCCN1C(=O)OC(C)(C)C", + "CC(C)C1CN(C(=O)NCCC2(O)CCOCC2)CCO1", + "CCC(CC)[C@H](NC(C)=O)[C@@H]1[C@H](O)[C@@H](C(=O)O)C[C@H]1N=C(N)N", + "CC(CCCC(C)(O)C1CCC(C)(O)C1C)C(=O)O", + "CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)NO)C(C)(C)C", + "O=c1c2ccc(Cl)cc2nc2sc(Nc3cc(F)ccc3F)nn12", + "O=C1Nc2ccc(Cl)cc2/C1=C/c1cc(Br)c(O)c(Br)c1", + "O=C1Nc2ccc(I)cc2/C1=C/c1cc(Br)c(O)c(Br)c1", + "O=C(Nc1cc(C(F)(F)F)ccc1C(F)(F)F)c1cc(Br)ccc1O", + "N#C/C(=N\\Nc1ccc(F)c(Cl)c1)C(=O)c1ccc(Cl)cc1", + "O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(Cl)ccc1O", + "O=C(Nc1ccc(F)cc1F)c1ncn(-c2ccc(F)c(F)c2)n1", + "O=c1[nH]c2cc(C(F)(F)F)ccc2n1-c1cc(C(F)(F)F)ccc1O", + "O=C(O)c1cc(NCc2c(F)c(F)c(C(F)(F)F)c(F)c2F)ccc1O", + "O=C(O)c1ccc2c(c1)C(=O)c1ccccc1C2=O", + "O=c1oc2cc(O)ccc2c2oc3cc(O)ccc3c12", + "O=C(O)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O", + "O=C(O)c1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O", + "O=c1oc2cc(O)cc(O)c2c2oc3cc(O)c(O)cc3c12", + "O=c1oc2c(O)cc(O)cc2c2oc3cc(O)c(O)cc3c12", + "O=C(Nc1nc(-c2ccc(Cl)cc2)cs1)c1cncc(Br)c1", + "O=C(O)c1cc(-c2ccccn2)nc2ccc(Br)cc12", + "O=C(O)CC(C(=O)O)n1c(O)c(C2=c3cc(Br)ccc3=NC2=O)sc1=S", + "O=C(c1ccc(Br)cc1)c1coc2ccc(O)cc12", + "Fc1ccc2[nH]cc(-c3nnnn3-c3ccc(Cl)cc3)c2c1", + "N#Cc1ccc(Cl)c(C(=O)Nc2cnn(-c3ncccn3)c2)c1", + "O=C1c2cc(CO)cc(O)c2C(=O)c2c1cc(O)c(Cl)c2O", + "O=C(Nc1cc(F)c(F)cc1C(=O)O)c1ccc(-n2ccnc2)nn1", + "O=c1[nH]c2ccccc2c(=O)n1-c1cccc(C(F)(F)F)c1", + "FC(F)(F)c1nc2ccc(-c3nc4ccccc4[nH]3)cc2[nH]1", + "O=C(Nc1ccc(F)c(C(F)(F)F)c1)Nc1nnc(-c2ccncc2)s1", + "O=C(COC(=O)c1ccc(F)cc1F)Nc1cc(F)cc(F)c1", + "Cc1nnsc1C(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1", + "O=C(Nc1cccn2nnnc12)c1cc2ccccc2c(=O)s1", + "O=Nc1c(-c2c(O)[nH]c3cc(Br)ccc23)[nH]c2ccccc12", + "O=C1NC(=O)C(c2ccc(-c3ccc(Br)cc3)cc2)=C1O", + "O=C(Nc1ccc2oc(=O)ccc2c1)c1cccc(Br)c1", + "O=C(Nc1nnc(S(=O)(=O)Cc2ccccc2F)s1)c1ccc(Cl)cc1Cl", + "O=C(Nc1cnc2ccccc2c1)c1ccc(Cl)c(Cl)c1", + "Cc1cc(C(=O)N/N=C/c2coc3c(Cl)cc(Cl)cc3c2=O)cs1", + "FC(F)(F)Oc1ccc(Nc2ccc3cccc(Cl)c3n2)cc1", + "O=C(c1nc(Cc2ccc(Cl)cc2)n2ccccc12)C(F)(F)F", + "O=c1oc(-c2ccc(C(F)(F)F)cc2)nn1Cc1cc(Cl)ccc1O", + "O=C(Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)c1ccccc1Cl", + "O=C(O)c1cc(Nc2ccc(F)cc2)c2cccc(Cl)c2n1", + "O=C1NC(=O)C(c2ccccc2[N+](=O)[O-])=C1Nc1ccc(O)c(Cl)c1", + "N#CC(C(=O)c1ccccc1)c1nnnn1-c1ccc(Cl)cc1", + "O=C(Nc1nc(-c2ccccc2)co1)c1ccc(F)cc1F", + "Fc1ccccc1Nc1nc2nonc2nc1Nc1ccccc1F", + "Fc1cc(F)cc(Nc2ccnc(Nc3cc(F)cc(F)c3)n2)c1", + "FC(F)(F)c1nc(SCc2nc3ccccc3nc2CSc2n[nH]c(C(F)(F)F)n2)n[nH]1", + "Fc1ccc(-c2ccc3c(c2)[nH]c2ccncc23)cn1", + "O=Nc1c(-c2c(O)[nH]c3ccc(F)cc23)[nH]c2ccccc12", + "Fc1ccccc1-c1oncc1-c1nnnn1-c1ccccc1", + "O=Nc1c(-c2c(O)[nH]c3ccc(I)cc23)[nH]c2ccccc12", + "O=C1C(c2[nH]c3ccc(S(=O)(=O)O)cc3c2O)=Nc2ccc(S(=O)(=O)O)cc21", + "O=C(Nc1nc2c(ccc3ccccc32)s1)c1cccs1", + "Oc1ccc2ccc3cccc4ccc1c2c34", + "O=S(=O)(O)c1cc(O)c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)c4ccc1c2c34", + "COc1cc(O)c2c(c1)oc(=O)c1c3cc(O)c(O)cc3oc21", + "Cc1cc2c(c(O)c1C(=O)O)C(=O)c1c(O)cc(O)cc1C2=O", + "O=C(CSc1nnc(-c2ccccc2Cl)o1)Nc1ccc(Br)cc1", + "O=C(CSc1n[nH]c(-c2ccccc2Cl)n1)c1ccc(Br)cc1", + "O=C1Cc2c([nH]c3ccc(Br)cc23)-c2ccccc2N1", + "O=C(Nc1cccc2ncccc12)c1ccccc1Br", + "NC(=O)c1cc(Oc2ccc(Br)cc2)nc2ccccc12", + "COc1cccc(C(=O)NN2C(=O)c3ccc(Br)cc3C2=O)c1", + "O=C(Nc1n[nH]c2cc(Br)ccc12)c1cc(-c2cccnc2)n[nH]1", + "O=C(Nc1nc(=O)n(Cc2ccc(Cl)cc2)s1)c1ccc(Cl)cc1", + "O=C(COc1ccccc1)Nc1nnc(-c2cc(Cl)ccc2Cl)o1", + "O=C(NNC(=S)Nc1ccc(Cl)cc1)c1sc2ccccc2c1Cl", + "Cc1ccc2[nH]cc(-c3nnnn3-c3ccc(Cl)c(Cl)c3)c2c1", + "Cc1nc(C(=O)Nc2cc(F)cc(F)c2)nn1-c1cccc(Cl)c1", + "NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(Cl)cc2)cc1", + "Cn1nc(C(F)(F)F)c(/C=C2\\SC(=S)NC2=O)c1SCc1ccc(Cl)cc1", + "O=C(CSc1nc(=O)c2ccccc2[nH]1)c1ccc(Cl)cc1", + "O=c1[nH]c(Cc2cccc3c2OCO3)nc2cc(Cl)ccc12", + "O=C(NN=Cc1cccc(Cl)c1)c1csc2ccccc12", + "O=S1(=O)N=C(Nc2nnc(SCc3ccccc3Cl)s2)c2ccccc21", + "NC(=S)n1[nH]c(-c2ccc([N+](=O)[O-])cc2)c(N=Nc2cccc(Cl)c2)c1=O", + "O=C(CS(=O)(=O)c1ccc(Cl)cc1)c1cc2ccccc2o1", + "O=S(=O)(Nc1ccc2ccccc2c1)c1c(F)cccc1F", + "N#Cc1ccc(CNC(=O)c2ccccc2OC(F)F)c(F)c1", + "Cc1ccc2oc(C(=O)Nc3ccc(C(F)(F)F)cc3)cc2n1", + "Cc1nc(C(=O)Nc2cccc3ncccc23)cc(C(F)(F)F)n1", + "Cc1ccc(-c2noc(-c3ccccc3NC(=O)C(F)(F)F)n2)cn1", + "NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(F)cc2)cc1", + "O=C1CSC2(C(=O)Nc3ccccc32)N1c1cccc(F)c1", + "Fc1ccc(CSc2nnc3c(n2)[nH]c2ccccc23)cc1", + "Nc1c(-c2nnnn2-c2ccc(F)cc2)cnc2ccccc12", + "O=C(CSc1nc2ccsc2c(=O)n1-c1ccc(F)cc1)Nc1ncn[nH]1", + "O=Nc1c(-c2c(O)[nH]c3ccccc23)[nH]c2ccccc12", + "O=C(N/N=C/c1coc2ccccc2c1=O)c1cccnc1", + "O=C(Nc1cc(-c2ccccn2)no1)c1ccc2c(c1)OCO2", + "NC(=O)c1ccc(NC(=O)c2cc3cc([N+](=O)[O-])ccc3s2)cc1", + "O=C(Nc1cccc(-c2nn[nH]n2)c1)c1cc2ccccc2o1", + "Cc1cc(-c2nn3c(-c4oc5ccccc5c4C)nnc3s2)no1", + "C1=Nn2c(nnc2-c2ccncc2)SC(c2ccccc2)=C1", + "O=C(O)c1cc(-c2ccccc2)nc2ccccc12", + "COc1cc2c3c(cc4ccccc4c3c1O)NC2=O", + "O=C(Oc1cccc(NC(=O)c2cccs2)c1)c1ccco1", + "O=C(O)c1ccccc1SCN1C(=O)c2ccccc2C1=O", + "O=C(Nc1ccc(-c2ccn[nH]2)cc1)c1ccc(Br)cc1", + "O=C(CCN1C(=O)c2ccccc2S1(=O)=O)Nc1cc(Cl)ccc1Cl", + "COc1c(Cl)c(C)c(Cl)c(O)c1C(=O)c1c(O)cc(O)cc1C(=O)O", + "COc1cc(Cl)c(NS(=O)(=O)c2cc(-c3cc(C(F)(F)F)on3)cs2)c(OC)c1", + "CC(C(=O)Nc1ccc(F)c(Cl)c1)N1C(=O)c2ccccc2S1(=O)=O", + "O=C(NCc1ccc(F)c(Cl)c1)c1ccc(-n2cccn2)nc1", + "O=C(c1cc(F)ccc1Cl)N1CCc2nc3cc[nH]n3c(=O)c2C1", + "O=C(NNC1CC(=O)N(c2ccc(F)c(Cl)c2)C1=O)c1ccncc1", + "Clc1ccc2ncnc(NCc3ccc4c(c3)OCO4)c2c1", + "Nc1c(-c2ccc(Cl)cc2)cnn1-c1ccc(C(=O)O)cc1", + "O=C(Cn1c(=O)cnc2ccccc21)Nc1ccc(Cl)cc1", + "Cc1cccnc1NC(=O)c1c[nH]c2c(Cl)cccc2c1=O", + "O=C(NCc1cccnc1)c1c[nH]c2ccc(Cl)cc2c1=O", + "O=C(NCc1nc(-c2ccc(Cl)cc2)no1)c1ccccc1", + "O=C(NNC(=O)c1csc2ccccc12)Nc1cccc(Cl)c1", + "O=C(Nc1c2c(nn1-c1cccc(Cl)c1)CSC2)c1ccco1", + "O=C(Cn1cnc(-c2cccs2)cc1=O)Nc1ccccc1Cl", + "O=C(Cc1ccccc1)Nc1nnc(-c2ccccc2Cl)s1", + "Cc1ccsc1C(=O)Nc1cnc(-c2ccc(Cl)cc2)nc1", + "Cc1ccc(-c2ncc(NC(=O)c3ccc(Cl)s3)cn2)cc1", + "Cc1ccc(C(=O)Nc2cnc(-c3cccc(Cl)c3)nc2)s1", + "Cc1sc(NC(=O)c2cccnc2Cl)nc1-c1ccccc1", + "Cc1nc(Nc2ccc(Cl)cc2)sc1C(=O)c1ccncc1", + "Cc1ccc2onc(CC(=O)Nc3cc(F)cc(F)c3)c2c1", + "Cc1ncnc(C(=O)Nc2nc(-c3ccc(F)cc3F)cs2)c1C", + "O=C(NCc1cccc(C(F)(F)F)c1)c1c[nH]c2ncccc12", + "O=C(NCc1cccc(C(F)(F)F)c1)c1ccc2c(c1)OCO2", + "Cc1cc(F)ccc1NS(=O)(=O)c1cc(-c2cc(C(F)(F)F)on2)sc1C", + "O=C(O)CSc1nnc(-c2ccc(F)cc2)n1-c1ccccc1", + "O=C(N/N=C/c1cn[nH]c1-c1ccc(F)cc1)c1ccncc1", + "O=S(=O)(Nc1cccc(O)c1F)c1cccc2ccccc12", + "C[C@@H](Oc1ccc(Oc2ccc(C#N)cc2F)cc1)C(=O)O", + "CS(=O)(=O)c1ccc(C2=C(c3ccc(F)cc3)C(=O)NS2(=O)=O)cc1", + "O=C(Nc1ccccc1NC(=O)c1cccs1)c1cccs1", + "O=C(Nc1ccc(NC(=O)c2cccs2)cc1)c1ccco1", + "COC(=O)c1ccc(C(=O)Nc2ccc3scnc3c2)cc1", + "O=C(Nc1ccc2ncsc2c1)C1COc2ccccc2O1", + "O=C(NCc1ccoc1)c1cnc(-c2ccc3c(c2)OCO3)s1", + "NS(=O)(=O)c1ccc(NC2=CC(=O)c3ccccc3C2=O)cc1", + "O=C1Nc2ccc(S(=O)(=O)NCc3ccco3)c3cccc1c23", + "O=S(=O)(O)c1ccc(N=Nc2c(O)ccc3cc(S(=O)(=O)O)ccc23)cc1", + "Cn1nccc1C(=O)Nc1nc(-c2cc3ccccc3o2)cs1", + "O=C(O)CSc1nnc2n(-c3ccccc3)c3ccccc3n12", + "O=C(Cn1cnc2c(sc3ncccc32)c1=O)NCc1ccco1", + "COC(=O)c1ccc(CSc2n[nH]c(=O)c3cc(-c4ccco4)nn23)o1", + "O=c1nc(SCc2nc3ccccc3[nH]2)[nH]c2ccccc12", + "c1ccc2c(CSc3ncnc4nc[nH]c34)cccc2c1", + "Cc1nnc2ccc(C(=O)Nc3cccc4ncccc34)nn12", + "O=C(Cn1nnc2ccccc2c1=O)Nc1nc2ccccc2[nH]1", + "c1ccc2[nH]c(CSc3n[nH]c4nc5ccccc5n34)nc2c1", + "Cc1nc2ccc(-n3c(-c4nonc4N)nc4cnccc43)cc2[nH]1", + "COc1ccccc1-c1coc2cc(O)ccc2c1=O", + "O=C(O)CCC(=O)c1ccc2oc3ccccc3c2c1", + "COc1ccc(-c2coc3cc(O)ccc3c2=O)cc1", + "COc1ccc(-c2cc(=O)c3ccc(O)cc3o2)cc1", + "COc1c(C)c(O)cc2c1C(=O)c1ccccc1C2=O", + "COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1", + "COc1ccc(-c2coc3cc(O)ccc3c2=O)cc1O", + "COc1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12", + "COc1cc2c(=O)c(-c3ccc(O)cc3)coc2cc1O", + "COc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1", + "COc1cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1", + "COc1c(-c2ccccc2)oc2cc(O)cc(O)c2c1=O", + "O=C1/C(=C/c2ccc(O)c(O)c2)COc2cc(O)ccc21", + "COc1c(O)c(C)cc2c1C(=O)c1c(O)cccc1C2=O", + "COc1cc(-c2coc3cc(O)ccc3c2=O)ccc1O", + "COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O)ccc1O", + "COc1cc(O)c2c(=O)c(O)c(-c3ccc(O)c(O)c3)oc2c1", + "Cc1c(O)cc2oc(-c3ccc(O)c(O)c3)c(O)c(=O)c2c1O", + "COc1c(O)cc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c1O", + "COCc1c(O)cc2c(c1O)C(=O)c1c(O)cc(O)cc1C2=O", + "COc1c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c2c1=O", + "COc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2O)cc1O", + "COc1c(O)cc2oc(-c3ccc(O)cc3)c(O)c(=O)c2c1O", + "COc1cc(O)cc2oc(-c3ccc(O)c(O)c3)c(O)c(=O)c12", + "COc1ccc(-c2coc3cc(O)ccc3c2=O)cc1S(=O)(=O)O", + "COC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1", + "COc1cc2ncnc(Nc3cc(Br)c(O)c(Br)c3)c2cc1OC", + "N[C@@H](CC(=O)Nc1ccc(Oc2cc(F)c(F)cc2Br)cc1)C(=O)O", + "O=C(NOCC(O)CO)c1cc(Br)c(F)c(F)c1Nc1ccc(I)cc1F", + "N#CCNC(=O)c1nn2c(c1Br)NC(c1ccccc1)CC2C(F)(F)F", + "CN1C(=O)Cc2cc(NC(=O)c3cccc(Br)c3)ccc21", + "Cc1cccc(NS(=O)(=O)c2ccc(Br)c3ccccc23)n1", + "O=C(NCC(c1ccsc1)c1ccco1)c1cncc(Br)c1", + "Cc1nc2ccc(S(=O)(=O)NC(=O)Cc3ccc(Br)cc3)cc2s1", + "CS(=O)(=O)c1ccc(Br)c(C(=O)Nc2ccc3c(c2)C(=O)NC3)c1", + "O=C(NCc1ccco1)c1ccccc1NS(=O)(=O)c1ccc(Br)s1", + "O=C(Nc1ccnc(NC(=O)C2CC2)c1)c1c(Cl)cccc1Cl", + "Cc1ccc(Cl)cc1NC(=O)COC(=O)c1cccc(Cl)c1", + "COc1ccc(Cl)cc1NS(=O)(=O)c1cc(-c2cc(C(F)(F)F)[nH]n2)sc1C", + "O=C(CCc1ccccc1)Nc1cc(C(F)(F)F)ccc1Cl", + "COc1ccc2[nH]c(C(=O)Nc3ccccc3Cl)cc2c1", + "Cc1ccc2oc(C(=O)Nc3cccc(Cl)c3C)cc2n1", + "Cc1cccc2c(CC(=O)Nc3ccc(Cl)cc3)noc12", + "Cc1coc(-c2cc(NC(=O)c3ccc(Cl)s3)ccc2C)n1", + "O=C(c1ccccc1)N1CC(O)N(c2ccc(Cl)cc2)C1=S", + "O=C(NCc1cc(-c2ccco2)cs1)Nc1ccccc1Cl", + "Cc1ccc(NC(=O)c2c(O)c3sccc3n(C)c2=O)c(Cl)c1", + "O=S(=O)(NCc1cncc(-c2ccco2)c1)c1ccccc1Cl", + "Cc1ccccc1-c1noc(CS(=O)(=O)c2ccc(Cl)cc2)n1", + "Cc1cnc(NC(=O)c2ccc(COc3ccccc3Cl)o2)s1", + "Cc1cc2sc(NC(=O)Cc3ccccc3)nc2cc1Cl", + "N#Cc1c(NC(=O)Cc2ccc(Cl)cc2)sc2c1CCC2", + "O=C(CCc1ccccc1)Nc1nc2ccc(Cl)cc2s1", + "NC(=S)c1cn(Cc2ccc(Cl)cc2)c2ccccc12", + "Cc1ccccc1C1=NCC(=S)Nc2ccc(Cl)cc21", + "Cn1cc(C(=O)Nc2ccncc2)c(-c2ccccc2Cl)n1", + "Cc1ccc(NC(=O)c2n[nH]nc2-c2ccccc2)cc1Cl", + "Cc1c(C(=O)Nc2ccccc2)cnn1-c1cccnc1Cl", + "Cc1nc2ccccn2c1C(=O)N/N=C/c1ccccc1Cl", + "Cn1nc(C(=O)NCc2cc(-c3ccc(Cl)cc3)on2)ccc1=O", + "Cn1c(SCC(=O)c2ccc(Cl)cc2)nnc1-c1cccnc1", + "O=C(O)c1ccc(/C=C/S(=O)(=O)Cc2ccc(Cl)cc2)cc1", + "Cn1nc(-c2cccs2)cc1C(=O)NCc1ccc(F)cc1F", + "COC(=O)c1cnn(-c2cc(Nc3c(F)cccc3F)ncn2)c1C", + "CCc1nn(-c2cc(Nc3c(F)cccc3F)ncn2)c(N)c1C#N", + "COc1cc(CNC(=O)c2cc(F)ccc2F)ccc1C(=O)O", + "N#CC1(CC(=O)NCC#Cc2ccc(C(F)(F)F)cc2)CC1", + "O=C(Nc1ccccc1C(F)(F)F)C1CN(C(=O)c2cccs2)C1", + "O=C(O)c1ccc(C(=O)NC(CC(F)(F)F)c2ccccc2)nc1", + "Cc1cc(C)n2nc(C(=O)Nc3ccccc3C(F)(F)F)cc2n1", + "Cc1coc(NC(=O)c2sc3nc4c(c(C(F)(F)F)c3c2N)CCC4)n1", + "O=c1c2c(nc3cc[nH]n13)CCN(S(=O)(=O)c1ccc(C(F)(F)F)cc1)C2", + "O=C(Nc1cccn2nc(C3CCC3)nc12)c1ccc(C(F)(F)F)s1", + "NC1(C(=O)Nc2ccc(Oc3ccc(C(F)(F)F)cn3)c(F)c2)CC1", + "O=C(c1ccccc1-n1cccc1)N1N=C(C(F)F)CC1(O)C(F)F", + "O=c1[nH]c2ccccc2c(=O)n1CCSc1ccc(F)cc1", + "O=C(Cc1ccc(F)cc1)NN=Cc1ccc2c(c1)OCO2", + "C[S+]([O-])c1cccc(NS(=O)(=O)c2ccc(F)c3ncccc23)c1", + "O=C(O)c1ccc(S(=O)(=O)NCc2cc3ccccc3[nH]2)c(F)c1", + "Cc1nc2ccc(NC(=O)Cc3ccc(F)cc3)cc2s1", + "Cn1cnc(-c2cccc(NC(=O)c3ccc(F)cc3)c2)n1", + "COc1ccc(F)cc1C(=O)Nc1cccc(-c2ncn[nH]2)c1", + "Oc1cccc(Nc2ncc(F)c(Nc3cccc(O)c3)n2)c1", + "CC(C(=O)Nc1ccc(F)cc1)n1nnc2ccccc2c1=O", + "Cc1onc(-c2ccccc2)c1C(=O)Nc1ccncc1", + "O=C(Nc1nnc(Cc2ccccc2)s1)c1ccccc1O", + "COC(=O)Nc1nc2ccc(C(=O)c3ccccc3)cc2[nH]1", + "O=C(NCc1ccsc1)c1cc(-c2ccc3c(c2)OCO3)n[nH]1", + "Cc1ccc(S(=O)(=O)NC(=O)c2csc(-c3ccccn3)n2)cc1", + "CSc1cccc(C(=O)Nc2nc(-c3ccccn3)cs2)c1", + "Cc1cn2nc(C(=O)Nc3nc4c(C)cccc4s3)ccc2n1", + "Nc1[nH]nc(Nc2ccccc2)c1-c1nc2ccccc2s1", + "c1ccc(Nc2nnc(Cn3cnc4ccccc43)s2)cc1", + "Cc1nc2ccccn2c1-c1n[nH]c(=S)n1-c1ccccc1", + "O=C(Nc1ccnc2ccnn12)c1ccc(Cn2cncn2)cc1", + "O=C(Cn1ccc2ccccc21)Nc1cc(-n2cncn2)ncn1", + "Cc1cccnc1Nc1nc(-c2cccc(-n3cnnn3)c2)cs1", + "Cc1ccc(-c2csc(C(=O)O)c2-n2cccc2)cc1", + "O=S(=O)(Nc1ccc(-c2ccccc2)cc1)c1cccs1", + "O=C(/C=C/c1ccc(O)cc1)Nc1ccc(O)cc1C(=O)O", + "Cc1c(Br)cc(NCC(=O)N/N=C/c2cc([N+](=O)[O-])ccc2O)cc1Br", + "Cc1cc(Br)ccc1NC(=O)Nc1c[nH]c2ccccc12", + "O=C(Cc1c[nH]c2ncccc12)NCc1cccc(Br)c1", + "COc1cc2ncnc(Nc3cccc(Br)c3)c2cc1OC", + "O=C(Nc1cccc(Cl)c1Cl)c1ccc(OC2CCSC2)nc1", + "Clc1ccc(COc2cccc(CNc3ncn[nH]3)c2)c(Cl)c1", + "Clc1ccc(OCc2ccccc2Cl)c(CNc2ncn[nH]2)c1", + "Clc1cccc(Cl)c1COc1cccc(CNc2ncn[nH]2)c1", + "CC(=O)N1Cc2ccc(NS(=O)(=O)c3cc(F)cc(Cl)c3)cc2C1", + "N[C@@H](CC(=O)O)Cn1nnc(-c2ccc(Oc3ncc(Cl)cc3F)cc2)n1", + "O=C(NC[C@@H](O)c1cccc(Cl)c1)c1cn[nH]c1-c1ccsc1", + "O=C(Cc1csc(Nc2cccc(Cl)c2)n1)NCc1ccco1", + "CCOC(=O)c1sc2ncnc(Nc3ccc(Cl)cc3)c2c1C", + "Cc1cc(Cl)ccc1OC(C)C(=O)Nc1nnc(-c2cccs2)s1", + "Cc1ccncc1NC(=O)CN1C(=O)COc2ccc(Cl)cc21", + "O=C(CCl)NCc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O", + "CC1CCc2c(sc(NC(=O)c3cccnc3Cl)c2C#N)C1", + "N#Cc1c(NC(=O)Nc2cccc(Cl)c2)sc2c1CCCC2", + "Cc1cc(C)cc(NC(=O)c2ccc(-n3cnnn3)cc2Cl)c1", + "CCn1ccc(C(=O)Nc2cnc(-c3cccc(Cl)c3)nc2)n1", + "O=C(COc1ccc(Cl)cc1)NCc1nnnn1-c1ccccc1", + "NC(=O)c1ccc(NC(=O)c2ccc(Cl)c(N3CCNC3=O)c2)cn1", + "Cn1c(=O)[nH]c(=O)c2cc(C(=O)NCCOc3ncccc3Cl)cnc21", + "COc1cccc(NC(=O)/C=C/c2ccc(Cl)cc2)c1", + "O=C(NC(Cc1ccccc1)C(=O)O)c1ccc(Cl)cc1", + "CC1(C)CC(=O)c2sc(NC(=O)c3c(F)cccc3F)nc2C1", + "CCc1nc(-c2cc(S(=O)(=O)Nc3ccc(F)cc3F)c(C)s2)cs1", + "CN1C(=O)CCc2cc(NS(=O)(=O)c3cc(F)cc(F)c3)ccc21", + "O=C(NOC[C@H](O)CO)c1ccc(F)c(F)c1Nc1ccc(I)cc1F", + "O=C(c1cc(C(F)(F)F)c[nH]c1=O)N(Cc1ccccn1)C1CC1", + "Cc1c(OCC(F)(F)F)ccnc1C[S@@+]([O-])c1nc2ccccc2[nH]1", + "Cc1c(OCC(F)(F)F)ccnc1C[S+]([O-])c1nc2ccccc2[nH]1", + "CCCNC(=O)CSc1nc(-c2ccco2)cc(C(F)(F)F)c1C#N", + "O=C(O)C1CCN(C(=O)c2cccc(-n3ccc(C(F)(F)F)n3)c2)C1", + "Cn1nc(-c2cccs2)cc1C(=O)NCCn1nc(C(F)(F)F)ccc1=O", + "COc1ccc2c(C(=S)N(C)CC(=O)O)cccc2c1C(F)(F)F", + "O=C(O)C(Cc1ccccc1)NS(=O)(=O)c1ccccc1C(F)(F)F", + "O=C(NCCCn1cccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1", + "O=S(=O)(N[C@@H](c1ccccc1)[C@@H](NS(=O)(=O)C(F)(F)F)c1ccccc1)C(F)(F)F", + "O=C(NOCCO)c1ccc2cncn2c1Nc1ccc(I)cc1F", + "C/C(=N\\NC(=O)Cn1nc2ccccc2n1)c1ccc(F)cc1", + "Cn1cc(-c2ncccc2CNC(=O)c2cncc(F)c2)cn1", + "O=C(c1[nH]nc2c(=O)[nH]cnc12)N(Cc1ccccc1F)C1CC1", + "O=C(c1[nH]nc2nc[nH]c(=O)c12)N(Cc1ccccc1F)C1CC1", + "CC(NC(=O)Cc1nnc(-c2cnccn2)o1)c1ccc(F)cc1", + "Cc1nc2nc(SCC(=O)Nc3ccc(F)cc3)[nH]c(=O)c2nc1C", + "O=C(Nc1ccncc1F)C1CCCN1c1ncnc2sccc12", + "O=C(NC(Cc1ccccc1)C(=O)O)c1ccc(F)cc1", + "COc1ccc(F)cc1C(=O)NCc1ccc(C(=O)O)cc1", + "CC(=O)c1cccc(NC(=O)CS(=O)(=O)c2ccc(F)cc2)c1", + "O=C(COc1ccc(I)cc1)NCc1ccc(C(=O)O)cc1", + "Cc1ccccc1NS(=O)(=O)c1cccc2ncccc12", + "Cc1ccc(-c2csc3ncnc(SCCC(=O)O)c23)cc1", + "NC(=O)c1cccc(NC(=O)C2COc3ccccc32)c1", + "O=C(O)c1ccc(C(=O)N2CCCc3ccccc32)nc1", + "O=C(O)COc1nn(Cc2ccccc2)c2ccccc12", + "O=C(O)CC(NC(=O)c1ccc2cc[nH]c2c1)c1cccs1", + "Cc1onc(-c2ccccc2)c1-c1ccc(S(N)(=O)=O)cc1", + "COc1ccc2oc(-c3csc(NC(=O)C4CC4)n3)cc2c1", + "COc1ccc(S(=O)(=O)Nc2ccncc2)c2ccccc12", + "COc1ccc2cc(S(=O)(=O)Nc3ccccn3)ccc2c1", + "O=C(NCCNc1cc(=O)oc2ccccc12)c1cccs1", + "Cc1ccc(S(=O)(=O)Cc2nc3ccccc3[nH]c2=O)cc1", + "Cc1ccc(S(=O)(=O)Cc2nc(=O)c3ccccc3[nH]2)cc1", + "N#Cc1ccc(NC(=O)CS(=O)(=O)Cc2ccccc2)cc1", + "COc1ccc(-n2c(C)c([N+](=O)[O-])c3ccc(O)cc32)cc1", + "CC(C)c1ccc2oc3nc(N)c(C(=O)O)cc3c(=O)c2c1", + "O=C(NC(Cc1c[nH]c2ccccc12)C(=O)O)c1ccco1", + "CCOC(=O)c1c(C)c(=O)oc2c1c(=O)[nH]n2-c1ccccc1", + "O=C(COc1ccccc1)NNC(=O)c1ccccc1C(=O)O", + "Cc1oc(C(=O)O)cc1S(=O)(=O)N(C)c1cccc2cccnc12", + "CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2C(=O)O)cc1", + "Cc1ccc(C(=O)NCc2cncc(-c3cccs3)c2)s1", + "CSc1nc2ccc(NC(=O)c3ccccc3C)cc2s1", + "Cc1csc(SCC(=O)Nc2ccc3ccccc3c2)n1", + "Cc1ccc(C)c(-c2csc(NC(=O)c3cccs3)n2)c1", + "c1cncc([C@H]2C[C@@H]2Nc2ncnc3ccccc23)c1", + "Cc1[nH]n(-c2ccccn2)c(=O)c1C(=O)Nc1ccccc1", + "O=C1NC(=O)N2CCN(C(=O)c3ccnc4ccccc34)CC12", + "O=C(NCc1cnn2ccccc12)Nc1ccc2c(c1)OCO2", + "O=C(CNC(=O)c1ccco1)N/N=C/c1c[nH]c2ccccc12", + "Cc1ccc(S(=O)(=O)NC(=O)c2cnn(-c3ccccc3)n2)cc1", + "COc1cccc(-n2c(SCC(=O)O)nnc2-c2ccccn2)c1", + "CNC(=O)NC(=O)Cn1cnc2sc(-c3ccccc3)cc2c1=O", + "N#Cc1c(SCC(N)=O)nc2c(c1-c1cccnc1)CCC2", + "O=C(NCc1ccncc1)c1csc(Nc2ccccc2)n1", + "O=C(Nn1cnnc1)C(Sc1ccccc1)c1ccccc1", + "Cc1csc(NC(=O)CSc2ccc(-c3ccccc3)nn2)n1", + "Cc1cc2c(=O)n(C)c(SCc3nc4ccccc4[nH]3)nc2s1", + "Cn1ccnc1C1(CNC(=O)c2cc3cc[nH]c(=O)c3s2)NC(=O)NC1=O", + "CCn1c(SCC(=O)Nc2nnc(-c3cccs3)s2)nnc1-c1cccs1", + "c1cnc2ncnc(NCC(c3ccsc3)n3cccn3)c2c1", + "O=C(/C=C/c1ccc(O)c(O)c1)OC1C=C(C(=O)O)OC(C(=O)O)C1O", + "C[C@H](C(=O)O)c1cccc(C(=O)c2ccccc2)c1", + "COc1cc(O)ccc1/C=C/C(=O)c1ccc(O)cc1", + "COc1cc(O)cc(O)c1C(=O)/C=C/c1ccccc1", + "COc1cc(O)cc2c1C(=O)C[C@@H](c1ccccc1)O2", + "CC(C)=CCOc1c2ccoc2cc2oc(=O)ccc12", + "COc1cc(O)c(C(=O)O)c(/C=C/c2ccccc2)c1", + "COc1cc(O)ccc1C(=O)/C=C/c1ccc(O)cc1", + "CC(C)=CCOc1c2occc2cc2ccc(=O)oc12", + "COc1cc(O)c(C(=O)/C=C/c2ccccc2)c(O)c1", + "COc1cc(O)c2c(c1)O[C@H](c1ccc(O)cc1)CC2=O", + "COc1c(/C=C/C(=O)c2ccc(O)cc2)ccc(O)c1O", + "COc1ccc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc1", + "COc1ccc(C2CC(=O)Oc3cc(O)cc(O)c32)cc1", + "COc1cc2c(cc1O)O[C@H](c1ccccc1)[C@@H](O)C2=O", + "Cc1c(O)cc2c(c1O)C(=O)CC(c1ccc(O)cc1)O2", + "COc1cc(/C=C/C(=O)c2ccc(O)cc2O)ccc1O", + "COc1cc(O)cc(O)c1C(=O)/C=C/c1ccc(O)cc1", + "Oc1cc2c(cc1O)[C@@H]1c3ccc(O)c(O)c3OC[C@]1(O)C2", + "COc1cc(O)c2c(c1)O[C@H](c1cc(O)cc(O)c1)CC2=O", + "COc1ccc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc1O", + "COc1cc(C2CC(=O)c3c(O)cc(O)cc3O2)ccc1O", + "COc1cc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)ccc1O", + "COc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)CC2=O", + "COc1c(O)cc2c(c1O)C(=O)C[C@H](c1ccc(O)cc1)O2", + "CC1OC(CC(=O)O)CC23OC12C(=O)c1c(O)cccc1C3=O", + "COC(=O)c1cc(O)cc(O)c1C(=O)c1c(O)cc(C)cc1O", + "Cc1c(O)cc2c(c1O)C(=O)[C@@H](O)[C@H](c1cc(O)c(O)c(O)c1)O2", + "O=C(NC(=S)NCCOCc1ccc(Cl)cc1)c1cncc(Br)c1", + "O=C(CCc1ccccc1)NNC(=O)c1ccccc1Br", + "Cc1nc(-c2cc(S(=O)(=O)NCc3ccc(Br)cc3)c(C)s2)cs1", + "O=C(Nc1cccc(N2CCCCC2=O)c1)c1ccc(Br)o1", + "COc1cc2onc(C)c2cc1NS(=O)(=O)c1cc(Br)ccc1OC", + "Clc1cccc(Cl)c1CNc1ccc(CNc2ncn[nH]2)cc1", + "COC(=O)C1=C(C)NC(C)=C(C(=O)O)C1c1cccc(Cl)c1Cl", + "Cc1cc(-c2c(C)sc(C)c2S(=O)(=O)Nc2ccc(F)c(Cl)c2)n[nH]1", + "O=C(Cc1ccc(Cl)cn1)Nc1cc(N2CCCS2(=O)=O)ccc1F", + "CN1c2cc(F)c(NC(=O)COc3ccc(Cl)cc3)cc2N(C)S1(=O)=O", + "O=C(NCC1(O)CCCc2occc21)c1c(F)cccc1Cl", + "O=C(NCc1ccc(Cl)c(O)c1)OCCc1ccc(F)cc1", + "O=C1CCCN1c1cccc(NS(=O)(=O)c2cccc(Cl)c2)c1", + "O=C(NCCN1Cc2cc(Cl)ccc2OCC1=O)c1ccoc1", + "O=C(CSCc1ccc(Cl)cc1)N/N=C/c1ccccc1", + "Clc1ccc(OCCSCc2nc3ccccc3[nH]2)cc1", + "Cc1cc(Cl)cc2cc(C(=O)N3Cc4cnn(C)c4C3)[nH]c12", + "CC(NC(=O)c1cn[nH]c1-c1cccc(Cl)c1)c1ccc[nH]1", + "COC(CNc1ncnc2ncccc12)c1ccccc1Cl", + "O=C(c1cc2ccccc2[nH]1)N1CC(Cn2cc(Cl)cn2)C1", + "Clc1cccc(COc2ccccc2CNc2ncn[nH]2)c1", + "CC(C)(C)c1cc(C(=O)/C(C#N)=N\\Nc2cccc(Cl)c2)no1", + "O=C(Nc1cccnc1)NC1CC(=O)N(c2ccc(Cl)cc2)C1", + "Cc1ccc(NC(=O)Cn2c(C)nc3onc(C)c3c2=O)c(Cl)c1", + "Cc1noc2ncn(CC(=O)NCCc3ccccc3Cl)c(=O)c12", + "O=S(=O)(Nc1ccc(Cl)cn1)c1cc(-c2noc(C3CCCC3)n2)cs1", + "O=C(NCC(c1ccsc1)n1cccn1)Nc1ccccc1Cl", + "CN(CC(=O)NCc1ccncc1)c1nc2c(Cl)cccc2s1", + "COc1cc(O)c(C(=O)c2c(C)cc(O)cc2OC)c(O)c1Cl", + "COc1ccnc(C[S+]([O-])c2nc3ccc(OC(F)F)cc3[nH]2)c1OC", + "Cn1nc(-c2ccccc2)c2c(NC(=O)[C@H]3C[C@@H]3C(F)F)[nH]nc21", + "Cc1nc(N2CCN(c3nc4ccc(F)cc4o3)CC2)[nH]c(=O)c1F", + "CC(C(=O)NS(C)(=O)=O)c1ccc(-c2ccc(O)c(F)c2)c(F)c1", + "O=C(Nc1ccc(F)c(F)c1)C1(c2cccs2)CCCC1", + "COC(CNC(=O)Nc1c(F)cccc1F)c1cccc(F)c1", + "CCc1ccccc1NC(=NS(=O)(=O)c1ccccc1)C(F)(F)F", + "Cn1c(C(=O)N2CCC(C(=O)O)C2)cc2cc(C(F)(F)F)ccc21", + "CC(O)(CNC(=O)c1c[nH]c(=O)c(C(F)(F)F)c1)c1ccccc1", + "CCC(C(=O)Nc1nc(-c2c(F)cc(F)cc2F)c(C)s1)C(=O)OC", + "COC(=O)C1=C(C)NC(C)=C([N+](=O)[O-])[C@H]1c1ccccc1C(F)(F)F", + "COC(=O)C1=C(C)NC(C)=C([N+](=O)[O-])[C@@H]1c1ccccc1C(F)(F)F", + "COc1cn(CC(=O)Nc2cccc(C(F)(F)F)c2)c(CO)cc1=O", + "Cc1cc(-c2nc(C(C)(C)c3cccc(C(F)(F)F)c3)no2)n[nH]1", + "O=C(Nc1cc(F)cc(F)c1)N1CCN(c2ncccc2F)CC1", + "CCCc1cc(=O)nc2[nH]nc(SCc3cccc(C(F)(F)F)c3)n12", + "Cc1c(CNc2cc(C(F)(F)F)nc(-c3cccnc3)n2)cnn1C", + "Cc1cc2c(NC3CN(c4cc(C(F)(F)F)ccn4)C3)nccn2n1", + "O=C(Nc1ccncc1)C1(c2ccc(F)cc2)CCC1", + "Cc1ccccc1OCC(=O)NC(=S)Nc1ccccc1F", + "O=C(NCCCc1cccc(F)c1)c1ccnc(C(=O)O)c1", + "CCN1C(=O)Cc2cc(NS(=O)(=O)c3ccccc3F)ccc21", + "CN1C(=O)Cc2cc(NS(=O)(=O)Cc3ccc(F)cc3)ccc21", + "CCc1ccc(OCC(=O)Nc2ccc(F)c([N+](=O)[O-])c2)cc1", + "Cc1cc(OC2CN(C(=O)Nc3ccccc3F)C2)cc(=O)o1", + "O=C(N/N=C/c1cccc(F)c1)c1csc2c1CCCC2", + "O=C(NCc1cncc(N2CCCC2=O)c1)c1cncc(F)c1", + "O=C(CCn1ccn2nccc2c1=O)NCc1ccc(F)cc1", + "O=C(Nc1ccccn1)NC1CC(=O)N(c2ccc(F)cc2)C1", + "CCCOc1cn(-c2ccc(F)cc2)nc1C(=O)Nc1nccs1", + "CCOC(=O)c1sc2nc(SC)nc(Nc3ccc(F)cc3)c2c1N", + "Cc1c(F)cccc1NC(=O)c1cn(CC(O)c2ccco2)nn1", + "COc1ccc(CC(=O)O)cc1SCc1ccccc1I", + "Cc1ccncc1NC(=O)C(C)c1cccc(C#N)c1", + "N#Cc1ccc(NC(=O)NCC(O)c2ccccc2)cc1", + "COc1cc2ncnc(Nc3ccccc3)c2cc1OC", + "OC1(CNc2ncnc3ccsc23)CCOc2ccccc21", + "COc1ccc2nc(NC(=O)Nc3cccc(C)c3)sc2c1", + "Cc1nc(Nc2ccc(C(=O)O)cc2)c2c(C)c(C)sc2n1", + "Cc1cc(C)c2c(N)c(C(=O)Nc3cccc(O)c3)sc2n1", + "Cc1cc(C)c2sc(NC(=O)COc3ccccc3)nc2n1", + "CN(C)c1ccc(C(=O)Nc2cc(-c3cccs3)no2)cc1", + "Cc1cccc(NC(=S)N/N=C/c2ccc3c(c2)OCO3)c1", + "Cc1noc(C)c1C(=O)NCc1ccnc(-c2cccs2)c1", + "O=C(Nc1nc2ccc3scnc3c2s1)[C@H]1OC[C@H]2CCC[C@H]21", + "Cc1ccc(OCc2nnc(NC(=O)Cc3cccs3)s2)cc1", + "Cc1ccccc1NCc1nnc(SCC(=O)c2cccs2)o1", + "O=C(NCC1(C(=O)O)CC1)c1ccc(-c2ccccn2)nc1", + "O=C(O)C1CCCN1C(=O)c1ccc(-c2cncnc2)cc1", + "COc1cc2ncnc(Nc3cccc(O)c3)c2cc1OC", + "COc1cc2ncnc(Nc3ccc(O)cc3)c2cc1OC", + "Cc1cc(C(=O)N2CCOc3ccccc3C2C(=O)O)ncn1", + "NC(N)=Nc1ccc(C(=O)Oc2ccc(CC(=O)O)cc2)cc1", + "COc1cc(C=NNC(=O)c2ccncc2)ccc1OC(C)=O", + "Cn1c(=O)c2c(=O)c(Cc3ccccc3)c(O)[nH]c2n(C)c1=O", + "Cc1cc(C)c(C(=O)Nc2ccc3c(c2)NC(=O)CO3)c(=O)[nH]1", + "O=C(O)CC(NC(=O)Cn1c(=O)[nH]c2ccccc21)c1cccs1", + "O=C1COc2ccc(-c3csc(NC(=O)C4CCCO4)n3)cc2N1", + "COc1ccc(CNc2ncnc3c(C(=O)O)csc23)c(OC)c1", + "CCOC(=O)c1ccc(NS(=O)(=O)c2c[nH]c3ncccc23)cc1", + "COC(=O)C1=NN(C(C)=O)C2C(=O)N(c3cccc(C)c3)C(=O)C12", + "C/C(=N\\NC(=O)CNC(=O)c1ccc2c(c1)OCO2)c1ccco1", + "Cn1c(C#N)ccc1-c1ccc2c(c1)C(C)(C)OC(=S)N2", + "CCSc1nnc(NC(=O)Cc2cccc3ccccc23)s1", + "N=C(N)c1ccc(-c2cc3ccc(C(=N)N)cc3[nH]2)cc1", + "Cc1cc(NC(=O)c2cncc(-c3cnn(C)c3)c2)ccn1", + "Cc1nccn1-c1ccc(CNC(=O)c2cccnc2)cn1", + "c1ccc(-c2n[nH]nc2-c2noc(C3CC4(CC4)C3)n2)cc1", + "CC1=C(C(=O)Nc2cnn(-c3ncccc3C#N)c2)CCC1", + "Cc1ccc2ncnc(N3Cc4nc(C)[nH]c(=O)c4C3)c2c1", + "O=C(Nc1cccc(-c2ccn[nH]2)c1)c1n[nH]c2c1CCC2", + "Cn1cnc2c(C(=O)N3CC(Oc4ccccc4)C3)[nH]nc2c1=O", + "CC1n2c(=O)c(C(=O)c3nn[nH]n3)c(O)c3cccc(c32)C1(C)C", + "O=C(CCNc1cnc2cnccn12)Nc1ccc2c(c1)OCO2", + "O=C(Nc1ccc2c(c1)OCCCO2)Nc1cn[nH]c1-c1nccs1", + "C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\\OCC(=O)O)c3csc(N)n3)[C@H]2SC1", + "OCCn1cc(Nc2ccc3nnc(-c4ccccc4)n3n2)cn1", + "Nc1nc(NCCc2ccc(O)cc2)nc2nc(-c3ccco3)nn12", + "CC(C)c1nnc(NC(=O)CSc2nnc3c(n2)[nH]c2ccccc23)s1", + "Cc1cc(NC2CN(c3ncnc4ccsc34)C2)n2nccc2n1", + "CC(O)(CNC(=O)c1ccsc1)c1cc2ccccc2s1", + "O=C(NC1(C(=O)O)CCC1)c1ccc2ccccc2c1", + "Cc1cccc(C)c1NC(=O)c1ccccc1C(=O)O", + "C[C@H](NC(=O)c1ccccc1C(=O)O)c1ccccc1", + "O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1ccccc1", + "CC(O)(CNC(=O)c1cc2ccccc2o1)c1cccs1", + "CC(O)(CNC(=O)c1cc2ccccc2s1)c1ccco1", + "Cc1ccc(C(=O)N2CC(CC(=O)O)c3ccccc32)o1", + "O=C(N[C@@H](c1ccccc1)[C@@H](O)C(=O)O)c1ccccc1", + "O=C(O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1", + "O=C(O)CC1CC(C(=O)c2ccccc2)=C2SCCN2C1=O", + "O=S(=O)(NCC(c1ccccc1)S(=O)(=O)c1cccs1)c1cccs1", + "COc1cc2c(c(O)c1OC)c(=O)c1cccc(O)c1n2C", + "COc1cc(OC)cc(C(=O)Nc2ccc3c(c2)OCO3)c1", + "O=C(O)c1ccc(CNS(=O)(=O)c2ccc3c(c2)OCCO3)cc1", + "CNS(=O)(=O)c1cc(C(=O)N2CCc3c(Cl)cc(Cl)cc3C2)c(C)o1", + "O=S(=O)(NCCSSCCNS(=O)(=O)c1cc(Cl)ccc1Cl)c1cc(Cl)ccc1Cl", + "OCCNc1nc2ccccc2n1Cc1cccc(Cl)c1", + "O=C(Nc1cnc(-c2cccc(Cl)c2)nc1)C1CCCC1", + "N#Cc1nc(-c2ccccc2Cl)oc1NC1CCCCC1", + "O=C1CC[C@H](NC(=O)c2cc(Cl)c[nH]2)[C@@H](c2ccccc2)N1", + "Cc1cc(NC(=O)Cn2nc(C3CC3)ccc2=O)ccc1Cl", + "O=C(NCCn1cnc(C2CC2)cc1=O)c1ccc(Cl)cc1", + "CCCC(=O)Nc1ccc(Cl)c(NC(=O)c2ccncc2)c1", + "O=C(NNC(=O)c1csc2c1CCCC2)Nc1cccc(Cl)c1", + "CCCOc1ccc(C(=O)NC(=S)Nc2cccnc2Cl)cc1", + "O=C(Cc1csc(NC(=O)C2CC2)n1)NCc1ccc(Cl)cc1", + "CCC(NC(=O)c1ccnc(C)n1)(C(=O)O)c1ccc(Cl)cc1", + "C/C(=N\\NC(=O)CCC(=O)Nc1ccccc1Cl)c1ccco1", + "O=C(COc1ccccc1Cl)NCCNC(=O)c1cccnc1", + "Cc1ccccc1N1C(=O)c2cc(S(N)(=O)=O)c(Cl)cc2NC1C", + "CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1", + "Cc1ccc(COc2ccc(Cl)cc2CNc2nn[nH]n2)cc1", + "COc1ccc(Cl)cc1C(=O)Nc1nnc(-c2ccnn2C(C)C)o1", + "Oc1ccc(C2CNCCc3c2cc(O)c(O)c3Cl)cc1", + "CCOC(=O)c1cc(-c2cc(Cl)ccc2C(=O)O)n(C)c1C", + "Cc1ccc(NC(=O)CCSc2ccc(Cl)cc2)cc1", + "FC(F)Oc1ccccc1NC(=S)NCCc1ccccc1", + "Cc1cc(C)cc(NC(N)=Nc2ccccc2C(F)(F)F)c1", + "CC(N)CC(=O)Nc1ccc(Oc2ccc(C(F)(F)F)cc2)nc1", + "Cc1cc(C(=O)NC2CN(c3cc(C(F)(F)F)ccn3)C2)c(C)o1", + "O=C(N[C@@H]1C[C@H]2CC[C@@H]1O2)c1ccc2c(c1)[nH]c(=O)n2CC(F)(F)F", + "O=S(=O)(c1cnccc1Nc1cccc(C(F)(F)F)c1)N1CCOCC1", + "O=C1NCCCn2cc(S(=O)(=O)NCc3ccc(OC(F)(F)F)cc3)cc21", + "C[C@H](O)CNC(=O)c1ncc(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1N", + "N#Cc1cnc(Nc2cc(NC[C@H]3CNCCO3)c(C(F)(F)F)cn2)cn1", + "Cc1nc(C(=O)NC(CO)Cc2ccccc2)nn1-c1n[nH]c(C(F)(F)F)n1", + "CCC(=O)N(c1nnc(Sc2nn3c(C(F)(F)F)nnc3c(C)c2C)s1)C1CC1", + "Cc1cc(C)c(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c(C)c1", + "CC(O)(CNC(=O)c1ccccc1C(F)(F)F)Cc1ccco1", + "O=C(C1COc2ccccc2C1)N1CCC(C(=O)O)(C(F)(F)F)C1", + "O=S(=O)(NCC(O)(c1ccco1)C1CC1)c1ccc(OC(F)(F)F)cc1", + "O=C1Nc2ccc(F)cc2C1CC(=O)N1CCCC(C(F)(F)F)C1", + "CC(C(=O)Nc1cnc2c(F)cccc2c1)C1CCC(=O)N1", + "O=C(O)C1CCCN(c2ccc(-c3ccc(F)cc3)nn2)C1", + "O=C(Cc1cccc(F)c1)NC1CCc2n[nH]c(=O)cc2C1", + "NC(=O)c1cccc(NC(=O)NCCOc2ccc(F)cc2)c1", + "Cc1cc2c(cc1NC(=O)c1cccc(F)c1)N(C)S(=O)(=O)N2C", + "CCn1cnc2cc(NS(=O)(=O)c3ccc(OC)c(F)c3)ccc21", + "Cc1ccccc1NC(=O)CN1c2cc(F)ccc2N(C)S1(=O)=O", + "CC(C)(C)NC(=O)c1csc2nc(-c3ccc(F)cc3)cn12", + "CCc1nc2c(NC(=O)NCc3ccc(F)cc3)cccn2n1", + "Cn1nncc1C(=O)NC1CCc2nnc(-c3ccc(F)cc3)n2C1", + "O=C(O)c1ccc(F)c2c1CN(C(=O)C1CC=CC1)CC2", + "CCN(C(=O)c1cc(C(=O)O)co1)C(C)c1ccc(F)cc1", + "CC(CC(=O)O)NC(=O)c1ccc(COc2ccc(F)cc2)o1", + "Cc1cc(NC(=O)c2ccsc2)ccc1N1CCCC1=O", + "Cc1ccc(C(=O)Nc2sc3c(c2C#N)CCC(C)C3)o1", + "CCN1C(=O)Cc2cc(NC(=O)Cc3cccs3)ccc21", + "CC(C)(C)c1cc(NC(=O)c2csc3ccccc23)no1", + "CCN1C(=O)Cc2cc(C(=O)NCc3cccs3)ccc21", + "O=C(NCc1cccs1)C1CC(=O)N(c2ccccc2)C1", + "Cc1c(NC(=O)c2cccs2)cccc1NC(=O)C1CC1", + "CC(C)(C)C(=O)Nc1nc(-c2cc3ccccc3o2)cs1", + "Cc1cccc(C(=O)NCCc2ccc(C(=O)O)cc2)n1", + "COCC(=O)Nc1ccccc1NC(=O)c1ccccc1", + "O=C(NO)c1cccc(C(=O)NCCc2ccccc2)c1", + "Cc1ncsc1C(=O)N1C[C@@H](C(=O)O)[C@H](c2ccccc2)C1", + "CC(=O)Nc1cccc(NC(=O)c2cc3c(s2)CCOC3)c1", + "Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)O", + "Cc1noc(C)c1C(=O)NCC(c1ccco1)c1cccs1", + "CC1=CCC(C(=O)O)C(C(=O)Nc2nc3ccccc3s2)C1", + "O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)C1CC1", + "Cc1noc(C)c1CC(=O)NCc1cc(-c2ccco2)cs1", + "O=C(Nc1ccc(C(=O)N2CCOCC2)cc1)c1cccs1", + "Cc1oncc1C(=O)N(CCc1cccs1)Cc1ccoc1", + "COC(CNC(=O)Nc1cccs1)c1cc2ccccc2o1", + "Cc1csc(C(=O)NCc2ccc(-c3c(C)noc3C)o2)c1", + "Cc1ccc(S(=O)(=O)N2CC(=O)Nc3ccccc32)cc1C", + "COC(=O)c1c(NC(=O)Nc2ccccc2)sc2c1CCC2", + "Cc1noc(C)c1C(=O)NC1(C(=O)O)CCc2ccccc21", + "O=C(O)CCc1ccc(NC(=O)c2cc(C3CC3)on2)cc1", + "O=C(O)[C@H]1CC[C@@H]1C(=O)NCc1c[nH]c(=O)c2ccccc12", + "COc1cccc(CN(C)C(=O)c2ccc(C(=O)O)cn2)c1", + "O=C(O)c1cc([N+](=O)[O-])ccc1NCCCc1ccccc1", + "C/C(=N\\NC(=O)c1cccc(C)c1)c1c(O)cc(C)oc1=O", + "O=C(Nc1ccccc1)C(O)C(O)C(=O)Nc1ccccc1", + "COC(=O)C1=C(N)OC2=C(C(=O)CCC2)C1c1cccnc1", + "CC(=O)Nc1ccc(Oc2ccc(NC(C)=O)cc2O)cc1", + "O=C(O)c1ncccc1S(=O)(=O)NC1CCc2ccccc2C1", + "CCc1ccc(S(=O)(=O)Nc2ccc3c(c2)oc(=O)n3C)cc1", + "O=C(NOCc1cccnc1)C1CCS(=O)(=O)c2ccccc21", + "Cc1noc(C)c1-c1ccc(S(=O)(=O)NCc2ccco2)cc1", + "CC(NC(=O)c1noc2c1COCC2)(C(=O)O)c1ccccc1", + "COc1ccc(C(=O)NCc2ccc(OC)c(C(=O)O)c2)cn1", + "COc1ccc2cc(C(=O)N3CCOCC3C(=O)O)cnc2c1", + "COCCOc1cc(C(=O)Nc2ccc3c(c2)OCO3)ccn1", + "CSCCC(NS(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2)C(=O)O", + "O=C(O)CNC(=O)c1c(O)c2ccccc2n(OCC2CC2)c1=O", + "CC(C)Cc1csc2[nH]c(=S)n(-c3ccccc3)c(=O)c12", + "CCCCc1ccc2nc(NC(=O)c3cccs3)sc2c1", + "O=C(NCC1CC1)c1cc(-c2c[nH]c3ccccc23)n[nH]1", + "Cn1cc(C#N)c(NC(=O)C2CCc3ccccc3C2)n1", + "O=C(c1cc(=O)[nH]c(C2CC2)n1)N1CCCc2ncccc21", + "CC(NC(=O)c1cc(C2CC2)on1)c1nc2ccccc2[nH]1", + "CCn1cc(C(=O)Nc2cc(-c3ncco3)ccc2C)cn1", + "Cc1cc(N=Nc2ccc3c(c2)CCC(=O)N3)c(N)cc1O", + "Cn1ccc2cccc(S(=O)(=O)Nc3cnc(C4CC4)nc3)c21", + "Cc1ccc(-c2noc(CSc3nc(=O)c(C)c(C)[nH]3)n2)cc1", + "Cc1ccc(S(=O)(=O)Nn2nnc(-c3ccccc3)c2C)cc1", + "Cc1onc(-c2ccccc2)c1C(=O)Nc1nnc(C(C)C)s1", + "Cn1nc(-c2cccs2)cc1CNC(=O)c1cc(C2CC2)on1", + "COc1ncccc1CN(C)C(=O)c1cc(-c2cccs2)[nH]n1", + "CCOc1ccc2nc(NC(=O)c3ncnc(C)c3C)sc2c1", + "CCOc1ccc(NC(=O)CSc2nnc3ccccn23)cc1", + "Cc1cc(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)n[nH]1", + "CC(=O)Nc1ccc(NC(=O)c2ccc(NC(N)=O)cc2)cc1", + "COc1ccc2c(=O)c(C(=O)NCCc3cnc[nH]3)c[nH]c2c1", + "O=C(Cc1ccc2c(c1)OCO2)N1CC(Nc2ccncn2)C1", + "CC(=NNC(=O)c1cccnc1)c1ccccc1OCC(N)=O", + "Cc1cccc(C)c1NC(=O)Cn1cnc2onc(C)c2c1=O", + "COc1ccc(/C=N/NC(=O)CNC(=O)c2ccncc2)cc1", + "CCc1ccc(NC(=O)Cn2cnc3onc(C)c3c2=O)cc1", + "CN1C(=O)NC2(CCN(C(=O)c3ccc4ncsc4c3)CC2)C1=O", + "CCN(C(=O)c1cccc(Nc2nccs2)c1)C1CC(=O)NC1=O", + "Cc1ccc(S(=O)(=O)Nc2cccc(-n3cn[nH]c3=O)c2C)cc1", + "Cc1csc(CNC(=O)C2CC(C(=O)O)=NN2c2ccccc2)n1", + "CNS(=O)(=O)CC(=O)Nc1ccc(-n2ncc3ccccc32)cc1", + "Cc1cc2ncc(C(=O)NC(CC(=O)O)c3cccs3)c(C)n2n1", + "Cn1nccc1CN(C(=O)c1cc2scc(C(=O)O)c2[nH]1)C1CC1", + "Cc1cccc(OCC(=O)NC(=S)NNC(=O)c2ccncc2)c1", + "O=C(Nc1ccc2c(c1)OCO2)N1CC(c2nc(C3CC3)no2)C1", + "COc1coc(C(=O)NCCCc2nnc3ccccn23)cc1=O", + "CO/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@H]12)c1ccco1", + "Cc1cc(C(=O)NCc2ccc(-n3ccnc3)nc2)sc1C", + "Cc1ccc(C)n1CC(=O)Nc1nc(-c2ccccn2)cs1", + "O=C(Nc1cccs1)N(Cc1cnc2ccccn12)C1CC1", + "CC(=NC1CC1)c1c(C)[nH]n(-c2nc3ccccc3s2)c1=O", + "Cn1cc(-c2cncc(CNC(=O)Cc3ccsc3)c2)cn1", + "OC(CNc1ncnc2ncccc12)(c1cccs1)C1CC1", + "Cn1cc(-c2cc(CNC(=O)Cc3cccs3)ccn2)cn1", + "Cc1cc(-c2cccnc2)nn1CCNC(=O)c1ccsc1", + "Cn1nc(-c2ccncc2)cc1CNC(=O)Cc1cccs1", + "CSc1ccc(C(O)CNc2ncnc3ncccc23)cc1", + "CCn1ncc(/C=N/NC(=O)c2csc3ccccc23)c1C", + "Cc1cc(C(=O)NCc2cccnc2-c2ccsc2)n(C)n1", + "Cn1cc(-c2c[nH]c3ncnc(N4CCOCC4)c23)cc1C#N", + "CC(C)n1nc(-c2cc3cc(O)ccc3[nH]2)c2c(N)ncnc21", + "C/C(=N\\NC(=O)c1cc(-c2cccn2C)n[nH]1)c1ccncc1", + "COc1cccc(-c2cc(C(=O)Nc3cnn(CC(N)=O)c3)[nH]n2)c1", + "CC(C(=O)O)c1cccc(C(O)c2ccccc2)c1", + "COc1cc(/C=C/c2ccc(O)c(O)c2)cc(OC)c1", + "COc1cc(O)c(C(=O)O)c(CCc2ccccc2)c1", + "COc1ccc(C2COc3cc(O)ccc3C2)c(O)c1", + "COc1cc(O)ccc1CCC(=O)c1ccc(O)cc1", + "COc1cc(O)cc(O)c1CCC(=O)c1ccc(O)cc1", + "OCC1(O)COc2cc(O)ccc2-c2cc(O)c(O)cc2C1", + "COC1=CC(=O)CC(C)C12Oc1cc(OC)cc(O)c1C2=O", + "COc1cc(O)c(Oc2cc(C)cc(O)c2C(=O)O)c(CO)c1", + "CC1OC(CC(=O)O)CC2(O)C(=O)c3cccc(O)c3C(=O)C12O", + "O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1CC(C(=O)O)=C[C@@H](O)[C@H]1O", + "Cc1cc(=O)oc2cc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)ccc12", + "O=C(C[C@@H]1NCCC[C@H]1O)Cn1cnc2cc(Br)c(Cl)cc2c1=O", + "CNC(=S)N/N=C/c1cc(Br)c(OCc2ccncc2)c(OC)c1", + "CC(N)CC(=O)Nc1ccc(=O)n(Cc2ccc(Cl)c(Cl)c2)c1", + "COc1ccc(CCNC(=S)Nc2c(Cl)cncc2Cl)cc1OC", + "CCC(C)n1[nH]c(=O)c2c1NC(=O)CSC2c1ccc(Cl)cc1Cl", + "O=C(NC1CCNCC1)c1[nH]ncc1NC(=O)c1c(Cl)cccc1Cl", + "CNC(=O)C1CCCCN1C(=O)c1[nH]c2ccc(F)cc2c1Cl", + "CC(C)C(Nc1nc2c(cnn2C)c(=O)[nH]1)c1ccc(Cl)cc1F", + "O=C(O)C(NC(=O)C1CC12CCOCC2)c1ccc(Cl)c(F)c1", + "O=C(c1cc2ccc(Cl)cc2[nH]1)N1CC(C2CCOC2)C1", + "O=C(O)CCCCNC(=O)COc1ccc(Cl)c2cccnc12", + "COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(N)(=O)=O)cc1", + "O=C(NC1(C(=O)O)CCOC1)C1CC(=O)N(c2ccccc2Cl)C1", + "COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)NO)cc1", + "O=C(N[C@H]1CN2CCC1CC2)c1cc2cccc(Cl)c2s1", + "COc1ccc(CCNC(=S)Nc2cccc(Cl)c2)cc1", + "O=C(NCc1ccc(Cl)cc1)NC1CN(c2ccccn2)C1", + "O=C(c1ccccc1Cl)N1CCC(Nc2ccncn2)CC1", + "CC(C)CNC(=O)c1ccc(NC(=O)c2ccnnc2)cc1Cl", + "Cc1cn(-c2ccc(Cl)cc2)nc1NC(=O)C1CCNC(=O)C1", + "CN(Cc1cc(Cl)cn1C)C(=O)c1ccc2[nH]c(=O)n(C)c2c1", + "Cc1cc2n(CCNC(=O)COc3ccc(Cl)cc3)ccn2n1", + "Cn1ncc2c(Nc3cccc(Cl)c3)nc(N3CCCC3)nc21", + "Cc1nn(C)cc1C(=O)NCCc1nc(-c2ccc(Cl)cc2)n[nH]1", + "CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3nn(CC)cc3Cl)cc2)s1", + "N[C@@H](Cc1cc(CP(=O)(O)O)cc(-c2ccccc2Cl)c1)C(=O)O", + "Cn1cc(NC(=O)C2(c3ccc(F)cc3F)CCOCC2)cn1", + "O=C(CCc1cccc(F)c1F)N1CCCC(c2n[nH]c(=O)o2)C1", + "CCCc1cc(=O)[nH]c(SCC(=O)Nc2ccc(OC(F)F)cc2)n1", + "NC(=O)C1(NC(=O)CN2C(=O)C(F)(F)Oc3ccccc32)CCCC1", + "Cc1ccc(N2CCN(C(=O)Nc3cc(F)cc(F)c3)CC2)nn1", + "Cc1ccc(N2CC(N(C)C(=O)Nc3c(F)cccc3F)C2)nn1", + "Cc1cc(C(=O)N2CCN(c3nc(C)c(F)c(=O)[nH]3)CC2)ncc1F", + "O=C(O)C1(C(=O)N2CCOC(c3cccc(OC(F)F)c3)C2)CC1", + "O=C1CCC(NC(=O)c2cccc(C(F)F)c2F)C2(CCC2)N1", + "O=C(NC1CC1)C1CCCN1C(=O)c1cccc(C(F)(F)F)c1", + "Cn1cccc1C(O)CCNC(=O)c1cccc(C(F)(F)F)c1", + "O=C(NCCC(CCO)c1cccs1)c1ccc(C(F)(F)F)nc1", + "O=S(=O)(NCCC1=CCCCC1)c1ccc(-c2cc(C(F)(F)F)on2)o1", + "Cc1cccc(C(=O)NCc2nnc3n2CCC(C(F)(F)F)C3)c1", + "O=C(c1ncccc1C(F)(F)F)N1CCC(Cc2ncc[nH]2)CC1", + "Cc1ncc(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)[nH]1", + "CC(NC(=O)Nc1nnc(C2CCCO2)s1)c1cccc(C(F)(F)F)c1", + "O=C(O)c1csc(CN2CCCC2Cc2ccc(F)cc2)n1", + "O=C(NC(c1cccs1)C1CCOCC1)c1cncc(F)c1", + "CC(=O)c1sc(NC(=O)CCCSc2ccc(F)cc2)nc1C", + "CC1CC(C(=O)Nc2nc(-c3ccccc3F)co2)CCO1", + "CN(C)CCCN(C(=O)c1ccno1)c1nc2ccc(F)cc2s1", + "Cc1nnc(N2CC(NC(=O)C3(c4ccc(F)cc4)CC3)C2)s1", + "Cc1ncnc(N2CCN(c3nc4ccccc4[nH]3)CC2)c1F", + "N#Cc1cnc(NC[C@H]2CC[C@@H](c3nc(C4CC4)n[nH]3)O2)c(F)c1", + "Cc1nc(N(C)CC2CN(c3ccc(C#N)cn3)C2)[nH]c(=O)c1F", + "Cc1cnccc1NC(=O)N[C@@H]1c2ccccc2C[C@@H]1O", + "O=C(Nc1ccc(Oc2cnccn2)cc1)C1CCCC1", + "CCc1ccc(NS(=O)(=O)c2cc(-c3ccn[nH]3)sc2C)cc1", + "Cc1ccccc1C(=O)NC(=S)Nc1sc(C)c(C)c1C(N)=O", + "Cc1cc(C(=O)NCC(Cc2ccccc2)C(=O)O)ncn1", + "CC(c1ccccc1)n1ccc(NC(=O)C2(C(=O)O)CC2)n1", + "O=C(Nc1cccc(-c2noc(C3CCCO3)n2)c1)C1CC1", + "Cc1noc(-c2ccccc2)c1NC(=O)C1CCNC(=O)C1", + "Cc1cc(C(=O)N(CCC(=O)O)Cc2ccccc2)ncn1", + "O=S(=O)(Nc1cnc(CC2CC2)nc1)c1ccc2c(c1)COC2", + "COc1cccc2c1N(C(=O)c1csc(NC(C)=O)n1)CCC2", + "COC(=O)c1ccc(C(=O)NC2CCN(c3nccs3)C2)cc1", + "CC(=O)Oc1cccc(C(=O)Nc2nnc(C3CCCC3)s2)c1", + "CCOc1ccc(N2CC(C(=O)Nc3nccs3)CC2=O)cc1", + "CCOc1ccc(S(=O)(=O)Nc2ccn3nccc3c2)cc1C", + "COC(=O)c1cccc(NC(=O)CSc2cc(C)nc(C)n2)c1", + "O=S(=O)(NCc1cccs1)c1cc(-c2noc(C3CCCC3)n2)cs1", + "O=C(O)CC1CN(C(=O)c2cncn2-c2ccccc2)CCO1", + "CCc1n[nH]c(=O)c(C(=O)Nc2ccc(C(=O)O)cc2)c1CC", + "Cc1n[nH]c(=O)c(C(=O)N(C)Cc2ccc(C(=O)O)cc2)c1C", + "COc1ccc2c(c1)[C@@H](NC(=O)c1cnc(OC)nc1)CCO2", + "CC(C(=O)Nc1ccncc1)N1C(=O)C2C3CCC(O3)C2C1=O", + "Cc1nc(-c2ccco2)[nH]c(=O)c1C(=O)N1CC[C@H]2C[C@@]2(O)C1", + "COc1ccccc1OCC(=O)NNC(=O)Nc1ccccc1", + "CCCC(=O)Nc1ccc(C(=O)NNC(=O)c2ccco2)cc1", + "C/C(=N\\NC(=O)c1ccoc1C)c1ccccc1OCC(N)=O", + "CCOC(=O)C1=NNC2C(=O)N(c3cc(C)ccc3C)C(=O)C12", + "O=C(Cc1ccc2c(c1)OCO2)Nc1cnn(C2CCOC2)c1", + "COc1ccc2c(c1)OCCN(C(=O)c1csc(NC(C)=O)n1)C2", + "Cc1ncc2c(n1)CCC(NS(=O)(=O)c1cccc(C(=O)O)c1)C2", + "COc1ccccc1S(=O)(=O)Nc1ccc2c(c1)CN(C)C(=O)N2", + "CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1", + "CC(=O)Nc1ccc(S(=O)(=O)NNC(=O)c2cccc(C)c2)cc1", + "Cc1noc(C)c1C(=O)Nc1ccc(C(=O)NCCC(=O)O)cc1", + "O=C(Nc1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1)c1ccccc1", + "CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc(O)cc3)[C@H]2SC1", + "CCOC(=O)c1csc(NC(=O)C2CC(=O)N(Cc3ccco3)C2)n1", + "CO[C@@]1(NC(=O)Cc2cccs2)C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@@H]21", + "c1cc2sc(NCC3(c4ccsc4)CCOCC3)nc2cn1", + "c1ccc2c(c1)CCCC2CNc1ncnc2[nH]ncc12", + "Cn1nccc1C(=O)NCCc1cnn(-c2ccccc2)c1", + "CC(C)n1nc(-c2ccco2)cc1NC(=O)Cc1cncnc1", + "O=C(Nc1cnc(CC2CC2)nc1)c1cc(=O)[nH]c(C2CC2)n1", + "Cc1ccc(NC(=O)CCc2c(C)nc3nc[nH]n3c2=O)cc1", + "COc1ccc(CNC(=O)NCc2nnc3ccccn23)cc1", + "Cc1ccc(NC(=O)Cn2cnc3c(cnn3C)c2=O)cc1C", + "Cc1nc2ccccc2n1C1CN(c2cc(=O)n(C)c(=O)[nH]2)C1", + "Cc1n[nH]c(C)c1NC(=O)CCc1nc(=O)c2ccccc2[nH]1", + "N#Cc1cnn(-c2ccccc2)c1NC(=O)CN1CCOCC1", + "Cn1cc(NC(=O)CCCc2nc(=O)c3ccccc3[nH]2)cn1", + "COc1ccc(-c2cc(C(=O)Nc3cnn(C)c3)n(C)n2)cc1", + "CN1C(=O)NC2(CCN(C(=O)c3ccc4c(c3)ncn4C)C2)C1=O", + "O=C(Nc1ccc2c(c1)OCO2)N1CC(n2cc(C3CC3)nn2)C1", + "CC(C)n1nccc1-c1nnc(NC(=O)COc2ccccc2)o1", + "Cn1nc(-c2cccnc2)cc1CNC(=O)CN1C(=O)CCC1=O", + "COc1cccc(-c2nnc(NC(=O)c3ccnn3C(C)C)o2)c1", + "COc1ccccc1-c1noc(CCCC(=O)Nc2nnc(SC)s2)n1", + "COCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(C(=O)O)cc3)c2n1", + "CC(C)c1nnc2ccc(SCC(=O)Nc3ccccc3)nn12", + "Cc1cc2ncc3c(n2n1)CCN(C(=O)NCc1cccs1)C3", + "O=C(NCCn1cc(-c2ccncc2)cn1)NCc1cccs1", + "Cc1nc(-n2cccc2)sc1C(=O)NC1CCn2nccc2C1", + "CSc1ccc(NC(=O)CCNc2cnc3cnccn23)cc1", + "CSc1nc(N)nc(SCC(=O)Nc2c(C)cccc2C)c1C#N", + "O=C1NCCC1n1cc(Nc2nccn3nc(C4CC4)cc23)cn1", + "Cn1ccnc1C(=O)c1cccc(NC(=O)CCCn2cnnn2)c1", + "CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3ncnc4[nH]ccc34)cn2)C1", + "Cn1cnc2c(N3CCN(c4ncnc5cc[nH]c45)CC3)ncnc21", + "Oc1cc2c(cc1O)C(c1ccccc1)CNCC2", + "Cc1ccc(O)c(NC(=O)CCc2ccccc2)c1", + "COc1cccc(CNC(=O)Cc2cccc(O)c2)c1", + "Cc1ccoc1CN1CCc2c(cccc2C(=O)O)C1", + "O=C(O)CC1CCCCN1C(=O)c1cccc2ccsc12", + "Cc1ccc(CS(=O)(=O)CC(=O)Nc2ccccc2)cc1", + "Cc1ccccc1NC(=O)CCS(=O)(=O)c1ccccc1", + "O=C(Nc1ccc(OCC2CCCO2)cc1)c1cccs1", + "O=C(Cc1cccs1)NCC1(O)CCOc2ccccc21", + "O=C(Cc1ccsc1)NCC(O)c1ccc2c(c1)CCO2", + "COc1cccc(C(=S)NCS(=O)(=O)c2ccc(C)cc2)c1", + "CCOC(=O)c1sc(NC(=O)CSc2ccccc2)cc1C", + "CC(=O)c1cccc(S(=O)(=O)NCC2(c3cccs3)CC2)c1", + "O=C(O)CCCCNC(=O)c1occc1-c1ccccc1", + "CC(C)C(NC(=O)c1cc2ccccc2cc1O)C(=O)O", + "CN(CC1COc2ccccc2O1)C(C(=O)O)c1ccsc1", + "Cc1ccc(S(=O)(=O)NC(=O)COc2ccccc2C)cc1", + "CCOC(=O)c1cccc(NS(=O)(=O)Cc2ccccc2)c1", + "Cc1ccc(S(=O)(=O)NCC2COc3ccccc3O2)cc1", + "Cc1ccc(S(=O)(=O)N2CCCC2C(=O)O)c2ccccc12", + "COc1ccc(C)cc1C(=O)NCc1cc(C(=O)O)c(C)o1", + "COC(=O)c1ccc(NC(=O)C2CC=CCC2C(=O)O)cc1", + "Cc1cc2c(cc1NC(=O)C1CC=CCC1C(=O)O)OCO2", + "CCOC(=O)c1c(O)cc(=O)n(-c2ccc(OC)cc2)c1C", + "COC(=O)c1ccc(C(=O)NCCC(O)c2ccco2)cc1", + "COc1ccc(C(=O)O)cc1NS(=O)(=O)CCc1ccccc1", + "COc1ccc(CN(C)C(=O)c2ccc(C(=O)O)s2)c(OC)c1", + "COc1ccc(C(CC(=O)O)NC(=O)c2ccco2)cc1OC", + "Cc1sc(CN(C)C)c2c1C(=O)c1ccccc1CS2", + "Cc1cc(C)c(C(=O)P(=O)(O)c2ccccc2)c(C)c1", + "CC(C)CN1CC2=C(C1=O)C(c1ccc(Br)cc1)NC(=O)N2", + "Cc1cc(C(=O)N2CCCN(c3ccc(Cl)c(Cl)c3)CC2)n[nH]1", + "Cc1cc(NC(=O)N2CCOC(c3ccc(Cl)c(Cl)c3)C2)n(C)n1", + "Cc1nc(C2CCN(C(=O)Cc3c(F)cccc3Cl)CC2)n[nH]1", + "CC1COCCN(C(=O)c2cc(-c3ccccc3Cl)n[nH]2)C1", + "O=C(CC1(n2cccc2)CCOCC1)Nc1ccc(Cl)cn1", + "O=C(O)CCN(CC1CCCO1)C(=O)c1cnn2cccc(Cl)c12", + "O=C(O)CNC(=O)CN1CCC(c2nc3cc(Cl)ccc3o2)CC1", + "CN1c2ccccc2N(CCNS(=O)(=O)Cc2ccc(Cl)cc2)S1(=O)=O", + "COc1ccc(CNc2nc(Cl)nc3c2ncn3C(C)C)cc1", + "NC(=O)C1(NC(=O)c2cnn(-c3ccc(Cl)cc3)n2)CCCCC1", + "CCOc1c(Cl)cc(CNc2ccc3nc(C)nn3n2)cc1OC", + "CS(=O)(=O)N1CCCC(c2nnc3sc(CSc4ccc(Cl)cc4)nn23)C1", + "Cc1cc(Cl)ccc1NC(=S)N1CCN(c2ncccn2)CC1", + "CC(CCc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1", + "COC(CNC(=O)CCc1cccc(Cl)c1)c1ccco1", + "Cc1ccc(C(CNC(=O)c2ccc(Cl)s2)OCCO)cc1", + "O=C(CC1CCC2CC12)NS(=O)(=O)c1cc2c(cc1Cl)OCCO2", + "O=C(O)C1CCS(=O)(=O)C12CN(C(=O)CCc1ccccc1Cl)C2", + "O=C(CCC1CCNC1)Nc1cc(-c2cc(F)cc(F)c2)[nH]n1", + "Cc1ccccc1CC1CN(C(=O)Nc2cnn(C(F)F)c2)C1", + "CC(NC(=O)C1(c2ccc(F)cc2F)CCCC1)c1ncn[nH]1", + "CC(=O)N1CCC(NC(=O)Cn2cnc3cc(F)c(F)cc32)CC1", + "O=C(Nc1cc(C2CCCC2)[nH]n1)c1ccc(OCC(F)F)nc1", + "CCc1nc(N)n(CC(=O)NCc2ccc(F)cc2F)c(=O)c1C", + "Cc1c(C(=O)Nc2ccc(OC(F)F)nc2)cnn1C1CCOCC1", + "COc1ccc(F)c(C(=O)NC[C@H]2CC[C@@H](c3n[nH]c(C)n3)O2)c1F", + "CCc1nc(N2CC3CN(c4ncc(F)cn4)CC3C2)[nH]c(=O)c1F", + "Cc1nc(N2CCN(c3ncnc(C4CC4)c3F)CC2)[nH]c(=O)c1F", + "O=C1CCC(C(=O)N2CCN(c3ccc(C(F)(F)F)cc3)CC2)N1", + "O=S(=O)(Nc1cnn(CC2CCCCO2)c1)c1ccc(OC(F)(F)F)cc1", + "O=C(O)[C@H]1CCCN(C(=O)CC(c2ccccc2)C(F)(F)F)C1", + "O=C(O)CC1(CC(=O)Nc2ccc(C(F)(F)F)cc2)CCCC1", + "O=C(NC1CCC12CCOCC2)c1cccc(OC(F)(F)F)c1", + "NC(CNC(=O)c1c[nH]cc1-c1ccc(F)cc1)C1CC1", + "Cc1ncc(C(=O)NC2(c3cccc(F)c3)CCOCC2)[nH]1", + "CC(C)CNC(=O)Cn1cnc(-c2ccc(F)cc2)cc1=O", + "CCc1ncnc(N2CCN(c3ncnc4cc[nH]c34)CC2)c1F", + "CCCCc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1", + "CC(O)(CNC(=O)Cc1ccc(F)cc1)Cc1ccsc1", + "O=C(Nc1cccc(OCc2cscn2)c1)C1CCCC1", + "Cc1ccc(CNC(=O)NC2c3ccccc3CC2O)s1", + "Cc1cccc(C2CCCN2C(=O)c2csc(=O)[nH]2)c1C", + "CC1(NC(=O)c2cnc(-c3ccccc3)s2)CCOCC1", + "COC1(CNC(=O)Nc2cccs2)Cc2ccccc2C1", + "CNC(=O)c1ccsc1NC(=O)Cc1ccc(C)cc1C", + "Cc1ccc(C(=O)NCCNC(=O)c2cccs2)cc1C", + "O=C(NC(c1cccnc1)C1CCOCC1)c1ccsc1", + "CCc1ccc(C(=O)NCCNC(=O)c2cccs2)cc1", + "COc1cccc(NC(=O)NCC2(c3cccs3)CC2)c1", + "CCOc1ccc(-c2nc(NC(=O)C3CC3)sc2C)cc1", + "O=C(NCc1cccs1)NCC1(O)CCc2ccccc21", + "O=C(Cc1ccccc1)NCCCNC(=O)c1cccs1", + "CCc1ccc(/C(C)=N/NC(=O)C(O)c2ccccc2)s1", + "CCOC(=O)c1c(NC(=S)Nc2ccccc2)sc(C)c1C", + "CCc1csc(-c2ccc(S(=O)(=O)NC(CC)c3cccs3)s2)n1", + "Cc1cccc2sc(NC(=O)C3CCCCC3C(=O)O)nc12", + "CNC(=O)Cc1ccc(NS(=O)(=O)Cc2ccccc2)cc1", + "CCOC(=O)c1sc(NC(=O)CCc2ccccc2)nc1C", + "COc1c(C)cccc1C(=O)NCCNC(=O)c1cccs1", + "COCCNC(=O)Cc1ccc(NC(=O)c2ccsc2)cc1", + "O=C(O)CCN(C(=O)c1cccc2scnc12)C1CCOCC1", + "CCc1ccccc1S(=O)(=O)N(CC(=O)O)Cc1cccnc1", + "CCc1ccc(S(=O)(=O)N[C@@H](C)c2cccnc2)cc1C(=O)O", + "COc1ccc(C)cc1S(=O)(=O)Nc1ccc(NC(C)=O)cc1", + "CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O", + "CCc1c(C(=O)NN2C(=O)C3C4CCC(O4)C3C2=O)csc1C", + "Cc1cc(C(=O)Nc2ccc(N3CCCS3(=O)=O)cc2)c(C)o1", + "COc1cc(C(=O)N/N=C/c2ccsc2C)cc(OC)c1OC", + "COC(=O)c1ccc(N2C(=O)CC(N3CCSCC3)C2=O)cc1", + "COc1cc(OC)c(OC)cc1/C=N/NC(=O)Cc1cccs1", + "O=C(NC(Cc1c[nH]c2ccccc12)C(=O)O)C1CCS(=O)(=O)C1", + "CCOC(=O)Cc1csc(NC(=O)COc2ccc(OC)cc2)n1", + "CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1C(=O)O", + "COc1cccc(C(=O)N[C@H]2C[C@@](N)(C(=O)O)[C@@H]3[C@@H](C(=O)O)[C@@H]32)c1", + "CC1(C)S[C@@H]2[C@H](NC(=O)C(c3ccccc3)S(=O)(=O)O)C(=O)N2[C@H]1C(=O)O", + "Cc1ccc(CSCC(=O)N/N=C/c2sccc2C)cc1", + "CCC(C)c1ccccc1NC(=S)NC(=O)c1cccs1", + "CC1(NC(=O)Nc2cnc(-c3ccccc3)nc2)CCC1", + "O=C(Nc1cnc(-c2ccccc2)nc1)C1CCNCC1", + "C=CCNC(=O)CNC(=O)c1cccc(-n2ccnc2SC)c1", + "O=C(Nc1nnc(C2CCOCC2)s1)N1Cc2ccccc2C1", + "CCc1nnc(NC(=O)C2CC(=O)N(c3cccc(C)c3)C2)s1", + "CC(=O)Nc1c2c(nn1CC(=O)NCc1ccccc1)CSC2", + "Cc1cc(C)n(C(CNC(=O)Nc2cccs2)c2ccco2)n1", + "Cc1noc(C)c1CC(=O)NCC(c1cccs1)n1cccn1", + "Cc1nnc(NC(=O)C2CC(=O)N(C(C)c3ccccc3)C2)s1", + "CCc1nocc1CN(C)C(=O)c1ccc2[nH]c(=O)n(C)c2c1", + "O=C(c1cncc(O)c1)N1CCCCC1c1noc(C2CC2)n1", + "Cn1cc(C2CC(C(=O)O)CN(C(=O)c3ccncc3)C2)cn1", + "Cn1c(=O)[nH]cc(C(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)c1=O", + "O=C(O)[C@H]1CN(C(=O)CCn2ccnn2)C[C@@H]1c1ccccc1", + "CC(=O)Nc1ccc(Oc2ccc(NC(C)=O)c(N)c2)cc1N", + "Cc1cc(Nc2ccccc2C(=O)O)nc(N2CCOCC2)n1", + "O=C(CNC(=O)c1ccccc1)Nc1cnn(C2CCOC2)c1", + "O=C(COc1ccccc1)Nc1cnc(N2CCOCC2)nc1", + "CCOC(=O)CCc1c(C)[nH]n(-c2nc3ccccc3[nH]2)c1=O", + "Cc1noc(C)c1CC(=O)NCCn1cc(-c2ccoc2)cn1", + "O=C(C1CC1)N1CCc2ccc(S(=O)(=O)NCc3ccn[nH]3)cc21", + "Cn1cc(S(=O)(=O)Nc2ccc3c(c2)N(C(=O)C2CC2)CC3)cn1", + "CC(=O)NC1=NN(C(C)=O)C2(S1)C(=O)N(C)c1c(C)cc(C)cc12", + "CCn1ncn2cc(S(=O)(=O)Nc3cccc(C)c3C)cc2c1=O", + "O=C(Nc1cnn(CC(=O)N2CCOCC2)c1)c1cccc(O)c1", + "Cc1nn(C)c(C)c1C(=O)Nc1ccc(C(=O)NCC(=O)O)cc1", + "O=C(O)Cn1cc(C(=O)N2CCC(OCc3ccccc3)C2)nn1", + "CC(C)c1ccc2ncnc(NCc3nccc(N)n3)c2c1", + "COc1ncccc1CNC(=O)Nc1cnc2c(c1)c(C)nn2C", + "Cn1nc(C2CCCOC2)cc1NC(=O)c1nccn2ccnc12", + "Cc1ncncc1C(=O)N1CCN(c2ncccc2C(N)=O)CC1", + "Cc1cnn(C2CCN(C(=O)c3ccnc4[nH]c(=O)[nH]c34)CC2)c1", + "CC(C)NC(=O)Cc1nnc2cc(-c3nc(C4CC4)no3)ccn12", + "Cc1cc(N2CC3CN(c4ncnc5nc[nH]c45)CC3C2)ncn1", + "COc1cc2ccc(=O)oc2c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O", + "O=C(O)/C=C/c1cc2c(cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OCO2", + "COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c2oc(=O)ccc2c1O", + "CC1CCC/C=C/C(=O)c2c(O)cc(O)cc2CC(=O)O1", + "CC1CCCC2OC2C(=O)c2c(O)cc(O)cc2CC(=O)O1", + "O=C(/C=C/c1ccc(O)cc1)OC1[C@H](O)CC(O)(C(=O)O)C[C@H]1O", + "OC[C@H]1O[C@@H](Oc2ccc(O)c3cccc(O)c23)[C@H](O)[C@@H](O)[C@@H]1O", + "O=C(/C=C/c1ccc(O)cc1)O[C@@H]1C[C@@](O)(C(=O)O)C[C@@H](O)[C@@H]1O", + "O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@@](O)(C(=O)O)C[C@@H](O)[C@@H]1O", + "O=C(/C=C/c1ccc(O)c(O)c1)OC1(C(=O)O)C[C@@H](O)C(O)[C@H](O)C1", + "O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O", + "O=C(/C=C/c1ccc(O)c(O)c1)OC1[C@H](O)CC(O)(C(=O)O)C[C@H]1O", + "O=C(/C=C/c1ccc(O)c(O)c1)OC1[C@H](O)CC(O)(C(=O)O)C[C@@H]1O", + "C/C(=N\\NC(=O)C1C2CCCCC21)c1ccc(Br)cc1", + "CCN1CCc2c(sc(NC(=S)NC(=O)c3c(Br)cnn3C)c2C(N)=O)C1", + "Cn1c(CNC(=O)N2CCC(F)(F)C(CO)C2)nc2cccc(Cl)c21", + "O=C1CC(N2CCCCCC2)C(=O)N1c1ccc(Cl)cc1", + "CC(C)(C)NC(=O)CSCc1cc(-c2ccc(Cl)cc2)no1", + "CC(O)(CNC(=O)NCc1ccc(Cl)cc1)Cc1ccsc1", + "Cc1ccc(Cl)cc1S(=O)(=O)NC1CCN(Cc2ccsc2)C1", + "COC(=O)C1=NN(C(=O)c2cccc(Cl)c2)C(O)(C(C)(C)C)C1", + "COC(C)(CNC(=O)CN1C(=O)CCC1=O)c1cccc(Cl)c1", + "CC(c1ccc(Cl)cc1)N(C)C(=O)C1CCc2n[nH]nc2C1", + "CCc1cc(=O)nc(N2CCN(c3ccccc3Cl)CC2)[nH]1", + "CCn1nc(C)c(/C=N/NC(=O)Cc2ccc(Cl)cc2)c1C", + "O=C(O)Cn1cc(CCN2CCCC2c2cccc(Cl)c2)nn1", + "Cc1nc([C@@H]2CC[C@H](CNC(=O)Cc3ccccc3Cl)O2)n[nH]1", + "CCCNC(=O)CSc1cc(NCc2ccc(Cl)cc2)ncn1", + "CN(C)CCCNc1ncnc2c1cnn2-c1ccc(Cl)cc1", + "C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1nc(Cl)nc2[nH]ccc12", + "O=C(NCCc1nc2ccccc2[nH]1)C1CCCC(F)(F)C1", + "O=C(O)C(CNC(=O)N1CCC(C(F)(F)F)CC1)c1ccccc1", + "CC(C)(C)OC(=O)N1CC(C(=O)Nc2cccc(C(F)(F)F)c2)C1", + "O=C(NCc1ccc(OCC(F)(F)F)nc1)C1CC12CCS(=O)(=O)CC2", + "CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccc(F)cc12)C(=O)O", + "Cc1cc(C)n(-c2ccc(NC(=O)N3CCSCC3)cc2F)n1", + "Cc1ncnc(N2CCN(C(=O)c3cc(C4CC4)[nH]n3)CC2)c1F", + "O=C(c1c[nH]c2cccnc12)N1CCCC1C1CCC1", + "O[C@H]1CCCC[C@@H]1Nc1ccnc(-c2ccccc2)n1", + "Cc1ccc(NC(=O)[C@H]2C[C@@H]2c2cncn2C)cc1C", + "CCc1nn(C)cc1C(=O)NC1c2ccccc2CC1O", + "CCn1cc(NC(=O)N[C@@H](C)c2ccccc2)ccc1=O", + "CC1CC1NC(=O)CCCc1nc2ccccc2c(=O)[nH]1", + "Cc1ccc(-c2ncccc2NC(=O)N2CCCC2CO)s1", + "NC(=O)C1CCCCC1NC(=O)Cc1nsc2ccccc12", + "NS(=O)(=O)c1cccnc1NCC1(c2ccccc2)CCC1", + "CCc1c(C)sc(NC(=O)Nc2ccc(C)cc2)c1C(N)=O", + "CC(C)(C)c1ccc(NC(=O)CSc2nccc(=O)[nH]2)cc1", + "Cc1cccc(C(=O)Nc2ncc(CN3CCOCC3)s2)c1", + "Cc1nc(Nc2ccc(S(C)(=O)=O)cc2)cc(C2CCC2)n1", + "CC(=O)N1CCC(C(=O)Nc2nc3c(C)cccc3s2)CC1", + "O=S(=O)(CCc1ccccc1)NC1CN(c2ccccn2)C1", + "CC(=O)Nc1ccc2nc(NC(=O)C3CCCCC3)sc2c1", + "CCc1cc(Nc2ccc(S(C)(=O)=O)cc2)nc(C2CC2)n1", + "CC(=O)NCC(=O)NCc1sc(-c2ccccc2C)nc1C", + "CCN(CC)C(=O)CSc1nc(=O)cc(-c2ccccc2)[nH]1", + "CCCc1nnsc1C(=O)NCC1Cc2ccccc2CO1", + "O=C(c1cc(-c2ccoc2)n[nH]1)N1CC(C2CCOCC2)C1", + "CC(C)n1cc(C(=O)N2CCOc3cc(O)ccc3C2)cn1", + "CC(C(=O)N1CCC(C(=O)O)CC1)n1cnc2ccccc21", + "CC1(C(=O)O)CCCN(C(=O)Cc2cnn3ccccc23)C1", + "CCc1onc(C)c1NC(=O)N1CCc2ccc(O)cc2C1", + "CC1(C)CC(NC(=O)c2cc(-c3ccccc3O)n[nH]2)CO1", + "Cc1n[nH]c(C)c1CC(=O)NC(Cc1ccccc1)C(=O)O", + "O=c1cc(C2CCN(C[C@@H](O)c3ccccc3)C2)[nH]c(=O)[nH]1", + "CCCc1ccc(C(=O)N2CC(N3C(=O)CNC3=O)C2)cc1", + "Cc1ccccc1Cn1ccc(NC(=O)CCCC(=O)O)n1", + "O=C(NCCn1cccc1)c1ccc(OC2CCOC2)nc1", + "CCCOc1ccc(CNC(=O)c2cnc(OC)nc2)cc1", + "O=C(NCC(O)c1ccc(-n2cccn2)cc1)C1CCOC1", + "COc1ccc(NC(C)=O)cc1NC(=O)CCn1cccc1", + "Cc1cc(NC(=O)c2ccc3c(c2)OCCO3)n(C(C)C)n1", + "O=C(C[C@H]1NCCC[C@@H]1O)Cn1cnc2ccccc2c1=O", + "O=C(c1ncsc1Nc1ccccc1)N1C[C@H](CO)[C@@H](CO)C1", + "O=C(NCC1CCCS(=O)(=O)C1)c1ccnn1-c1ccccc1", + "NC(=O)C1(O)CCN(C(=O)CCc2nc3ccccc3s2)CC1", + "CC1(C)CC(NC(=O)c2ccnc3ccncc23)CCS1(=O)=O", + "CCOC(=O)c1sc(NC(=O)c2ccc(N(C)C)cc2)nc1C", + "Cc1ccc(C)c(N(CC(=O)Nc2cccnc2)S(C)(=O)=O)c1", + "CCOC(=O)N1CCC(n2c(=S)[nH]c3ccccc3c2=O)CC1", + "Cc1ccc(N(CC(=O)NCc2ccncc2)S(C)(=O)=O)cc1", + "COC(=O)N1CCC(CNC(=O)c2ccc3ncsc3c2)CC1", + "CN(C)S(=O)(=O)N(CC(=O)Nc1ccccc1)c1ccccc1", + "CC(C)(C)NS(=O)(=O)c1ccc(NC(=O)c2ccncc2)cc1", + "CCC1CCc2nc(SCC(=O)NCC(=O)O)c(C#N)cc2C1", + "Cc1cccc(C)c1OCC(=O)Nc1nnc(C2CCCO2)s1", + "CCCc1nc(C)c(C(=O)NS(=O)(=O)N2CCc3ccccc32)s1", + "Cc1nn(C)cc1CCC(=O)N1CCc2occc2C1C(=O)O", + "Cc1cc(-n2c(C)cc(C(=O)N3CCCC3C(=O)O)c2C)no1", + "Cn1cc(C(=O)NC2CCC(C(=O)O)CC2)c(-c2ccco2)n1", + "CC(C)(O)C1CCCN1C(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1", + "O=C(O)CCN(CC1CCCO1)C(=O)c1ccc2[nH]ncc2c1", + "CC(C)C[C@H](NC(=O)Cn1ncc2ccccc2c1=O)C(=O)O", + "COc1ccc(CC(=O)NCc2nc(=O)cc(C)[nH]2)cc1OC", + "O=C(Nc1ccccc1)N1CCC(N2C(=O)COCC2=O)CC1", + "O=C(O)CN1C(=O)NC2(CCN(Cc3ccccc3)CC2)C1=O", + "Cc1ccc(NC(=O)COc2c(C)n(CCO)ccc2=O)nc1", + "CN(c1ccc(C(=O)O)cc1)S(=O)(=O)c1c2c(nn1C)CCCC2", + "Cc1[nH]c(C2CCN(S(=O)(=O)c3ccccc3)CC2)nc1C(=O)O", + "CCn1nc(C)c(S(=O)(=O)N2CCc3cc(C(=O)O)ccc32)c1C", + "Cc1oc(-c2cccs2)nc1CC(=O)N1CCC(O)(C(N)=O)CC1", + "CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O", + "CN(C)Cc1ccc(S(=O)(=O)n2ccc(/C=C/C(=O)NO)c2)cc1", + "CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)C3=CCC=CC3)[C@H]2SC1", + "COC(=O)c1ccc(S(=O)(=O)NCc2cnn3c2CCCC3)cc1", + "CCCCOc1ccc(/C=N/NC2=NC(=O)C(CC(=O)O)S2)cc1", + "CC(C)(C)OC(=O)N1CCc2nc(NC(=O)c3ccoc3)sc2C1", + "Cc1c(C(=O)O)sc2nc(SCC(N)=O)n(C3CCCCC3)c(=O)c12", + "Cc1cccc(Cn2cc(C(=O)O)c(S(=O)(=O)N3CCSCC3)n2)c1", + "O=C(NC1[C@H]2CN(C(=O)c3coc(=O)[nH]3)C[C@@H]12)C1CC2CCC1O2", + "N[C@H](CCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O", + "N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O", + "COC1=Cc2c(nc3n(c2=O)C(C)C(=O)NC3(O)C(C)C)OC=C1", + "COc1cccc(C2CCCN2S(=O)(=O)c2cnn(CC(=O)O)c2)c1", + "CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O", + "COC(=O)c1ccc(OC)c(S(=O)(=O)NC2CCn3nccc3C2)c1", + "CSCC[C@H](NC(=O)[C@H](C)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O", + "O=C(CCC1CCNC1)Nc1ccc(-c2nccs2)cc1", + "Cc1nc(NC(=O)c2ccccc2)sc1CN1CCCC1", + "Cc1ccc(NC(=O)Nc2nc3c(s2)CC(C)CC3)cc1", + "CC(C)(C)n1nc(Cc2ccccc2O)c2c(N)ncnc21", + "CCc1ccccc1N1CC(C(=O)Nc2n[nH]c(C)n2)CC1=O", + "CNC(=O)C1CCCCN1C(=O)c1ccc(-n2cnnc2)cc1", + "Cc1cc(C(=O)NCc2cccc(N3CCOCC3)n2)cnn1", + "O=C(Nc1ccc2n[nH]nc2c1)C1CC(=O)N(C2CCCC2)C1", + "CNC(=O)C1CCCCN1C(=O)c1cccc(-c2ncn[nH]2)c1", + "CN(C)c1ccnc(CNC(=O)CNC(=O)c2ccccc2)n1", + "Cc1nc(N2CCOCC2)nc(C)c1NC(=O)c1ccncc1", + "Cc1nn(C)c(C)c1C(=O)NCCn1cc(-c2ccoc2)cn1", + "CCCOc1ccc(OCCSc2nc3ncnc(N)c3[nH]2)cc1", + "CC(C)CN1CC(C(=O)Nc2nnc(-c3cccnc3)s2)CC1=O", + "Cn1c(=O)c2c(nc(N)n2CCCOc2ccccc2)n(C)c1=O", + "Cc1cc(C(=O)N2CCCc3cnc(N4CCOCC4)nc32)no1", + "COc1ccc(C(=O)NC2CCC(C(=O)O)CC2)cc1-n1cnnn1", + "NC(=O)NCCC[C@H](NC(=O)Cn1c(=O)[nH]c2ccccc2c1=O)C(=O)O", + "CSCCC(C(=O)NCc1nnc2ccccn12)n1cccc1", + "CC(C)CC(C(=O)Nc1n[nH]c(-c2cccs2)n1)n1cccc1", + "c1ccc(CN2CCC(Nc3ccc4nnnn4n3)CC2)cc1", + "Cc1nccn1-c1cc(NCc2cccnc2N(C)C)ncn1", + "Cn1c(N2CC[C@@H](Nc3ncnn4cccc34)C2)cc(=O)n(C)c1=O", + "CCC1(C(=O)N2CCc3c(cccc3C(=O)O)C2)CC1", + "Cn1c(=O)c([S+]([O-])C2CCCCC2)c(O)c2ccccc21", + "Cc1cc(C(=O)NCC2(O)CCCc3sccc32)c(C)o1", + "O=S(=O)(NCC1(O)CCCC1)c1ccc2ccccc2c1", + "O=C(NCC(O)c1ccoc1)C1(c2cccs2)CCCC1", + "CSCCC(NCc1ccc(-c2ccccc2)o1)C(=O)O", + "CC(=O)c1ccc(CCNS(=O)(=O)CCc2ccccc2)s1", + "CC(=O)c1ccc(CCNS(=O)(=O)Cc2cccc(C)c2)s1", + "CCOC1CC2(C1)CC2NC(=O)c1cccc(C(=O)O)c1", + "O=C(O)C1CCCCN1C(=O)c1cccc2c1COCC2", + "O=C(NC1(C(=O)O)CCc2ccccc21)C1CCCCO1", + "COc1ccc([C@@H]2C[C@H]2C(=O)NC2CC(C(=O)O)C2)cc1", + "COc1ccc(C)cc1NS(=O)(=O)CCOc1ccccc1", + "O=C(O)CC1COCCN1C(=O)C1OCCc2ccccc21", + "COc1cccc2cc(C(=O)NCC3(O)CCOCC3)oc12", + "CCOC(=O)c1ccc(NC(=O)C2CCC(C(=O)O)C2)cc1", + "COc1ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)c2ccccc12", + "CC(=O)OC(C)(C)C(=O)NCC(O)(c1ccco1)c1cccs1", + "O=C(Cc1ccc(Br)cc1)NC1CCC12CCOCC2", + "CS(=O)(=O)N(CC(=O)Nc1cc(C(F)(F)F)ccc1Cl)C1CCCCC1", + "Cn1c(NC(=O)CCC2CCOCC2)nc2c(Cl)cccc21", + "CC(C)(Oc1ccc(Cl)cc1)C(=O)NCCCn1ccnc1", + "CC1OC2(CCN(C(=O)NCc3ccccc3Cl)CC2)NC1=O", + "CCN(CC)C(=O)Cc1csc(NS(=O)(=O)c2cccc(Cl)c2C)n1", + "O=C(NCC1(O)CCOCC1)C1(c2ccc(Cl)cc2)CC1", + "COc1cc(NC(=O)C2CCCCC2C(=O)O)c(OC)cc1Cl", + "CC1(c2ccc(F)c(F)c2)CC1C(=O)NC1CC(NS(C)(=O)=O)C1", + "CC(C)C(=O)N1CCN(C(=O)Nc2ccccc2C(F)(F)F)CC1", + "O=C(Nc1ccc(C2CCC2)cn1)N1CCC(O)(C(F)(F)F)CC1", + "CNC(=O)C[C@@H]1CN(C(=O)NCc2cccc(C(F)(F)F)c2)C[C@H]1O", + "CCC(=O)N1CCC(NC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1", + "CC(C)CC(C)c1sccc1NC(=O)c1cn(C)nc1C(F)(F)F", + "Cn1cc(S(=O)(=O)[C@@](C)(F)C2CCN(C(=O)Nc3ccon3)CC2)c(C(F)F)n1", + "O=C(NCCCN1CCOCC1)c1cc2cc(F)ccc2[nH]1", + "CC(C)c1cc(C(=O)NC(CO)c2ccc(F)cc2)n(C)n1", + "O=C(Cc1ccc(F)cc1)NCc1nnnn1C1CCCCC1", + "CCS(=O)(=O)c1cc(F)ccc1NC(=O)NC1CCCn2nc(C)nc21", + "O=C(O)C(CNC(=O)C1CCCCO1)Cc1cccc(F)c1", + "CC(C)(C)OC(=O)N1C[C@H](C(=O)O)[C@@H](c2cccc(F)c2)C1", + "O=C(NCCc1ccc2[nH]ccc2c1)C1(O)CCCC1", + "CC(C)c1cc(/C=C(\\C#N)C(N)=O)cc(C(C)C)c1O", + "O=C(O)CCSc1nc2ccccc2n1C1CCCCC1", + "O=C(CC1Sc2ccccc2NC1=O)NC1CCCCC1", + "CC(O)(CCc1ccccc1)CNC(=O)Nc1cccs1", + "O=C(NC1(C(=O)O)CCCCC1)N1CCc2ccccc21", + "CC[C@@H](C)[C@H](NC(=O)c1ccc2c(ccn2C)c1)C(=O)O", + "CC[C@@H](C)[C@H](NC(=O)c1ccc2ccn(C)c2c1)C(=O)O", + "CC(C)C[C@H](NC(=O)c1ccc2ccn(C)c2c1)C(=O)O", + "O=C(Cc1csc(C2CC2)n1)N[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)O", + "Cc1c(C2CCCCC2)noc1NS(=O)(=O)c1ccccc1", + "CCCOc1ccc(Cc2c(O)nc(SC)[nH]c2=O)cc1C", + "CSCC[C@H](NC(=O)Cc1c(C)[nH]c2ccccc12)C(=O)O", + "O=C(NC1CCOCC1)N(Cc1ccoc1)Cc1cccs1", + "Cc1ccccc1NC(=O)NCC(OCCO)c1cccs1", + "Cc1ccc(C(CNC(=O)Nc2cccs2)OCCO)cc1", + "CSC1CC2CCC(C1)N2C(=O)Nc1ccc2c(c1)OCO2", + "Cc1cc(C)c(NC(=O)CN2C(=O)CSC(C)C2=O)c(C)c1", + "COc1ccc(C(C)(C)C)cc1S(=O)(=O)Nc1cccnc1", + "Cc1cccc(NC(=S)NC(=O)CC2CC(C)(C)OC2=O)c1", + "NC(=O)Cc1ccc(NC(=O)C2CCCC(C(=O)O)C2)cc1", + "CN(Cc1ccc(C(=O)O)cc1)C(=O)CN1CCCCC1=O", + "COc1cccc(CC2NC(=O)N(C3CCOC3C)C2=O)c1", + "CCC(=O)Nc1cccc(C(=O)N2CCCC(C(=O)O)C2)c1", + "Cc1cccc(C(=O)NCC(=O)NCC2(C(=O)O)CCC2)c1", + "COCC(C)(CC(=O)O)NC(=O)c1cccc2c1ccn2C", + "Cc1occc1C(=O)NCCCCNC(=O)c1ccoc1C", + "Cc1noc(C)c1CC(=O)NCC1(O)CCCc2occc21", + "CCCCOc1ccc(NC(=O)N2CC3CC2C(=O)O3)cc1", + "CNC(=O)C1(NC(=O)C2Cc3ccccc3S2(=O)=O)CCCC1", + "CC1(C)C(=O)Nc2ccc(C(=O)N3CCC(S(C)(=O)=O)C3)cc21", + "Cc1noc(C)c1-c1ccc(S(=O)(=O)NCC2CCCO2)cc1", + "CN(C)S(=O)(=O)c1ccc(C(=O)NCCCc2ccccc2)o1", + "NC(=O)C1CCCC(NC(=O)c2ccc(OCC(=O)O)cc2)C1", + "O=C(O)C1CCCN(C(=O)c2ccnc(OC3CCOC3)c2)C1", + "COc1cc(NC(=O)CN2CCCCCC2=O)ccc1C(=O)O", + "O=C(O)CNC(=O)Cc1ccc(NC(=O)C2CCCCO2)cc1", + "C[C@@]1(C(=O)O)CCCN1C(=O)CNC(=O)OCc1ccccc1", + "COCCC(C)(O)CNC(=O)CN1C(=O)c2ccccc2C1=O", + "O=C(O)CCCC(=O)Nc1ccccc1C(=O)N1CCOCC1", + "COc1cccc(NC(=O)NCC(C)(O)c2ccco2)c1OC", + "CS(=O)(=O)N1CCc2cc(C(=O)N3CCCC(C(=O)O)C3)ccc21", + "C=CCN(CC(=O)O)S(=O)(=O)c1ccc2c(c1)CCCN2C(C)=O", + "Cc1c(C(=O)O)sc2[nH]c(=O)n(C(C)(C)C(=O)OC(C)(C)C)c(=O)c12", + "CC(C)(C)C1CCc2nc(NC(=O)c3cccs3)sc2C1", + "CCc1nc(-c2ccccc2NC(=O)C2CCCC2)n[nH]1", + "O=C(CCC1CCNC1)Nc1ccc(-n2cccn2)cc1", + "CC(C1CC1)n1cc(NC(=O)c2cc[nH]c2C2CC2)cn1", + "Cc1ccc(S(=O)(=O)Nc2ccc(N3CCCCC3)nc2)cn1", + "CCCCc1nnc(NC(=O)N2CC(CO)c3ccccc32)s1", + "CC(C)(C)NC(=O)CSc1nc(=O)c(-c2ccccc2)c(N)[nH]1", + "CC(C)=NNC1=NC(=O)C(CC(=O)Nc2cc(C)cc(C)c2)S1", + "Cc1cc(=O)nc(N2CCC(NC(=O)Cc3cccs3)CC2)[nH]1", + "Cc1nnc(N2CC(NC(=O)c3ccc(OC(C)C)cc3)C2)s1", + "CCc1ccc(NC(=O)NCc2cn(C)c(=O)[nH]c2=O)cc1C", + "CC(C)C(NC(=O)c1cccc(=O)n1C)c1nc(C2CC2)no1", + "Cc1nn(C)c2ncc(C(=O)N3CCCC(CC(=O)O)C3)cc12", + "CCc1nn(C)cc1NC(=O)Nc1ccc2c(c1)OC(C)(C)O2", + "Cc1ccc(CC(=O)N2CCCC(c3n[nH]c(=O)[nH]3)C2)cc1O", + "C[C@@H]1Nc2cc(C#N)ccc2NC(=O)[C@H]1NC(=O)OC(C)(C)C", + "Cn1cnnc1-c1cccc(NC(=O)CC(C)(C)CC(=O)O)c1", + "CCCCCOC(=O)c1ccc(Nc2nc(=O)[nH]nc2C)cc1", + "COc1ccc(NC(=O)Nc2c(C)nc(OC)nc2C)c(C)c1", + "CCOc1ncc(NC(=O)Nc2ccccc2C)c(OCC)n1", + "COc1ccc(-c2nnc(NC(=O)N3CC(O)C(C)(C)C3)s2)cc1", + "Cc1nc(C2CC2)oc1C(=O)Nc1nc(CN2CCOCC2)cs1", + "Cn1ccc(CNS(=O)(=O)c2ccc3c(c2)C(C)(C)CC(=O)N3)n1", + "Cc1cc(NC(=O)NC2(C)CCS(=O)(=O)C2)nn1-c1ccccc1", + "CC(Cc1ccsc1)NC(=O)NCc1cn(C2CC2)c(=O)[nH]c1=O", + "CC1(C)Cc2c(sc(NC(=O)c3ccn[nH]3)c2C(N)=O)C(C)(C)O1", + "Cc1cccc(Nc2ccncc2S(=O)(=O)NC(=O)NC(C)C)c1", + "CCN1C(=O)Cc2cc(NS(=O)(=O)c3c(C)nn(C)c3C)ccc21", + "CCC(C)(C)C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1", + "Cc1cc(C(=O)Nc2sc3c(c2C(N)=O)CCN(C(C)C)C3)no1", + "Cc1cc(SCC(=O)Nc2nc(C)c(C(=O)OCC(C)C)s2)ncn1", + "O=C(c1cc(=O)[nH]c(C2CC2)n1)N1CCC(N2CCOC2=O)CC1", + "COc1ccc(/C=N/NC(=O)CCC2C(=O)NN=C2C)c(OC)c1", + "NC(=O)NCCC[C@@H](NC(=O)Cn1ccc2ccccc21)C(=O)O", + "CC[C@@H](C)[C@H](NC(=O)[C@H](C)n1nnc2ccccc2c1=O)C(=O)O", + "CC(C)C[C@H](NC(=O)[C@H](C)n1nnc2ccccc2c1=O)C(=O)O", + "CC(C)CCSc1nnc(-c2c[nH]c3ccccc23)n1C", + "CC(=O)N1CC(C(=O)Nc2cc(C(C)C)nn2-c2ncccn2)C1", + "CN1CC(CCNC(=O)Nc2cnn(-c3ccncc3)c2)CC1=O", + "CNC(=O)c1ccn(C2CCCN(c3ccncc3C(N)=O)C2)n1", + "NC(=O)c1ccc(C(=O)Nc2cnn(CCN3CCOCC3)c2)nc1", + "COCC(=O)N1CCN(C(=O)Cn2nnnc2-c2ccccc2)CC1", + "CC(Sc1nnc(-c2ccco2)n1CCC(N)=O)C(=O)NC(=O)NC1CC1", + "NC(=O)NCCC[C@H](NC(=O)CCn1nnc2ccccc2c1=O)C(=O)O", + "C[C@@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)O)n1nnc2ccccc2c1=O", + "CCNc1nc(NCC)n2c(SCC(=O)Nc3ccccc3)nnc2n1", + "CC1CCCCCC(=O)c2c(O)cc(O)cc2CC(=O)O1", + "COCCOCCc1c(C)c2cc(OC)c(O)cc2oc1=O", + "CC1CCCC(O)CC(=O)c2c(O)cc(O)cc2CC(=O)O1", + "CC1CCCC(O)CC(=O)Cc2cc(O)cc(O)c2C(=O)O1", + "COc1ccc(/C=C\\C(=O)O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1", + "O=C1CC[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(O)ccc(O)c21", + "COc1ccc(/C=C/C(=O)O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1", + "O=C(CCN1CCCCC1)NNC(=S)NC(=O)c1ccc(Br)cc1", + "Cn1c(CCCC(=O)O)nc2cc(N(CCCl)CCCl)ccc21", + "O=C(O)CCC1CCCCN1C(=O)NCc1cccc(Cl)c1", + "CC(C)CC(NC(=O)c1ccc(Cl)cc1)C(=O)NCCC(=O)O", + "Cc1c(Cl)cc(C(=O)O)cc1S(=O)(=O)NCC1(N2CCOCC2)CC1", + "Clc1ccc2c(NCCCCN3CCOCC3)ncnc2c1", + "O=C(Nc1cnc2c(c1)CCCC2)N1CCC(F)(F)C(CO)C1", + "CC(C)[C@H](NC(=O)N[C@H]1c2ccccc2OC[C@H]1CO)C(F)(F)F", + "CCNC(=O)C1(CNC(=O)NCc2cnccc2C(F)(F)F)CCC1", + "O=C(CSCC(=O)NC1CCCCC1)Nc1ccc(F)cc1", + "Cc1ccc(CNC(=O)CN2CCCCC(O)C2=O)cc1F", + "CC(CC(=O)O)CC(=O)N1CCN(c2ccc(F)cc2)CC1", + "Cc1ccnc(N2CCN(c3nc(C(C)C)c(F)c(=O)[nH]3)CC2)n1", + "CCN(CC1CCCO1)C(=S)NC(=O)c1ccc(OC)c(I)c1", + "CC1(C)CCC(NC(=O)c2ccc3cncn3c2)CC1", + "O=C(CCCc1nc2ccccc2[nH]1)NC1CCCC1", + "N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCCC(O)C1", + "NC(=O)NC1(C(=O)N2CCC(c3ccc(O)cc3)CC2)CC1", + "CCc1cccc2c1OCCC2NC(=O)N1CCNC(=O)C1", + "Cc1nonc1NC(=O)C(C)Oc1ccc(C(C)(C)C)cc1", + "CC(C)[C@H](NC(=O)NCCc1c[nH]c2ccccc12)C(=O)O", + "CCOc1ccc(CNc2nc(=O)cc(C)[nH]2)cc1OCC", + "CCCCC(=O)Nc1nonc1-c1ccc(OCC)c(C)c1", + "CCC(C)C(CO)NC(=O)c1nn(C)c(=O)c2ccccc12", + "Cn1cnc2cc(C(=O)NS(=O)(=O)CC3CCCCC3)ccc21", + "NS(=O)(=O)CC1CCCN1C(=O)NC1C2Cc3ccccc3C21", + "CC(C)Oc1ccccc1NS(=O)(=O)c1ccnn1C1CCC1", + "CS(=O)(=O)N[C@@H]1CC(Cn2ccnc2-c2ccccc2)C[C@H]1O", + "CCC1CCCCC1NC(=O)NS(=O)(=O)c1cccc(C#N)c1", + "CC(C)n1cnc(S(=O)(=O)NCC2(O)Cc3ccccc3C2)c1", + "CSCC[C@H](NC(=O)NCCc1c[nH]c2ccccc12)C(=O)O", + "Cc1noc(C)c1C(=O)NCC(c1ccoc1)N1CCSCC1", + "CC(C)C(=O)NC(=S)Nc1ccccc1C(=O)N1CCOCC1", + "CC(C)c1ccc(OCC(=O)NNC(=S)NC(=O)C2CC2)cc1", + "Cc1cccc(CS(=O)(=O)Nc2cnn(C3CCOCC3)c2)c1", + "CCC(CC)C(=O)Nc1nnc(-c2ccc(OC)c(OC)c2)s1", + "Cn1c(=O)c2cc(C(=O)NC3CCCCCC3)sc2n(C)c1=O", + "CC(=O)Nc1cc(S(=O)(=O)N2CCN(C3CC3)C(=O)C2)ccc1C", + "CCC1=C(C)CN(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)C1=O", + "CCNS(=O)(=O)c1cc(-c2c(CC)noc2NC(C)=O)ccc1C", + "COC(C)(C(=O)O)C(=O)N1CCN(c2ccc(C(N)=O)cc2)CC1", + "CC(C(=O)Nc1ccc2c(c1)OCO2)N1CCCC(O)(C(N)=O)C1", + "COc1ccc(CNC(=O)N2CC3(C2)C(C(N)=O)CCS3(=O)=O)cc1", + "Cc1ccc2oc(N3CCN(CCS(=O)(=O)CC(=O)O)CC3)nc2c1", + "CC(C)CC(NC(=O)CCNC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O", + "Cc1cc(C)c(-c2nnc(NC(=O)C(C)(C)C)s2)c(C)c1", + "O=c1[nH]c(NC2CCCCC2)nc2sc3c(c12)CCCC3", + "CCC(=O)Nc1nnc(SCc2ccc(C(C)(C)C)cc2)s1", + "O=C(CCC1CCNCC1)Nc1ccc(-c2ncn[nH]2)cc1", + "Cn1ccc(-c2[nH]ncc2C(=O)NC2CC23CCCCC3)n1", + "Cc1cc(NC(=O)N2CCC(Cc3cnn(C)c3)C2)ccn1", + "CCCc1nccnc1NC(=O)c1cc(C2CC2)nn1CC", + "CC(C)n1cnnc1C1CCN(C(=O)c2cncc(O)c2)CC1", + "CC(C)C(NC(=O)[C@H]1CCCC(=O)N1)c1nnc2ccccn12", + "CC(C)(C)C1CCN(C(=O)c2nc3cncnc3[nH]c2=O)CC1", + "COCCC1(CNC(=O)Nc2cccc(-n3ccnn3)c2)CC1", + "Cc1cn2nnc(C(=O)N3CCCC3C3CCCC3)c2c(=O)[nH]1", + "C=CCN1CCCC1CNC(=O)c1cc2n[nH]nc2cc1OC", + "C=CCN1CCCC1CNC(=O)c1cc2[nH]nnc2cc1OC", + "COc1cc(NC(=O)CCC2CCCC2)cc(-n2cnnn2)c1", + "Cn1nccc1-c1ccc(CNC(=O)NC2CCOCC2)cn1", + "Cc1cnn(C2CC3CCC(C2)N3c2cc(=O)n(C)c(=O)[nH]2)c1", + "Cn1c(=O)c2cc(NC(=O)CCC3CCNC3)cnc2n(C)c1=O", + "CCCc1cc(C(=O)N2CCC(n3cc(C(=O)O)cn3)CC2)n[nH]1", + "Cc1nn(C)c2ncc(NC(=O)N3CCOC4(CCOC4)C3)cc12", + "O=C(NCCn1cncn1)c1ccccc1S(=O)(=O)N1CCCCC1", + "O=C(Nc1cccc2nsnc12)C1CCN(S(=O)(=O)N2CCOCC2)CC1", + "O=C1CC[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(=O)O)N1", + "Cc1nc(C)c(C(=O)Nc2c(C)nc(N3CCCC3)nc2C)s1", + "Cc1nc(NCCNC(=O)c2cccs2)cc(N2CCCC2)n1", + "CCNc1nc(NCC)nc(N(C#N)CCOc2ccccc2)n1", + "Cn1c(=O)c2c(ncn2CC(=O)Nc2nnc(CC(C)(C)C)s2)n(C)c1=O", + "NC(N)=NCCC[C@H](NC(=O)CCn1nnc2ccccc2c1=O)C(=O)O", + "CCCCCCCc1cc(=O)c2ccccc2[nH]1", + "Cc1ccc(C(=O)N(CCC(=O)O)CC2CC2)cc1C", + "CC(NC(=O)C1CCc2ccccc2C1)C(C)C(=O)O", + "CC(C)(C)CC(=O)N1Cc2ccccc2CC1C(=O)O", + "Cc1ccccc1CC(=O)N1CCC(CC(=O)O)CC1", + "O=C(O)[C@H]1CC=C[C@H](NC(=O)[C@H]2C[C@H]3C=C[C@@H]2CC3)C1", + "CC(C)(C)CC(=O)N1CC(CC(=O)O)c2ccccc21", + "Cc1cccc(C(=O)N2CCC(CC(=O)O)CC2)c1C", + "Cc1cc(C(=O)NCCC(CCO)c2cccs2)c(C)o1", + "CC(C)CS(=O)(=O)NCc1ccc(C(O)c2ccccc2)s1", + "O=C(O)CCN(Cc1ccccc1)C(=O)C1CCOCC1", + "O=C(O)[C@H]1C[C@H]2OCC[C@H]2N1C(=O)[C@H]1C[C@H]2C=C[C@@H]1CC2", + "COc1ccccc1CC(=O)N1CCC(CC(=O)O)CC1", + "CO[C@H]1CCCC[C@@H]1NC(=O)c1cccc(CC(=O)O)c1", + "COc1cccc(CC(=O)NC2CCC(C(=O)O)CC2)c1", + "CC(Oc1ccccc1)C(=O)N1CCC(CC(=O)O)CC1", + "O=C(CC1CCCCO1)NCCc1cccc(C(=O)O)c1", + "CC(C)(C)OC(=O)N1Cc2ccccc2C[C@@H]1CC(=O)O", + "CC(C)(C)OC(=O)N1C[C@H](C(=O)O)[C@@H](c2ccccc2)C1", + "CC(C)(C)OC(=O)N1C[C@@H](c2ccccc2)C[C@H]1C(=O)O", + "CC(C)(C)OC(=O)N1C[C@H](c2ccccc2)C[C@H]1C(=O)O", + "O=C(O)CC1CCCCN1S(=O)(=O)c1ccc2c(c1)CCC2", + "COc1cccc2cc(C(=O)NCC(C)(O)CCSC)oc12", + "O=C(O)C1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1", + "COc1cc(C(=O)O)ccc1CCNC(=O)C1(C)CCCO1", + "CC1(C)CN(C(=O)c2ccc(OCC(=O)O)cc2)CCCO1", + "CCOc1ccccc1CNC(=O)[C@H]1C[C@@H](C)[C@H](C(=O)O)O1", + "CCCOc1ccccc1NC(=O)[C@H]1C[C@@H](C)[C@H](C(=O)O)O1", + "CC(C)(C)OC(=O)N1C[C@@H](Oc2ccccc2)C[C@H]1C(=O)O", + "CC(C)(C)OC(=O)N[C@@H](CC(=O)OCc1ccccc1)C(=O)O", + "COc1ccc(CC(=O)O)cc1S(=O)(=O)N1CCC2(CCO2)CC1", + "COc1cc(C(=O)O)ccc1S(=O)(=O)N(CC1CCOC1)C1CC1", + "COCCOCCOc1ccc(C2=N[C@@](C)(C(=O)O)CS2)c(O)c1", + "O=C(NCC1(N2CCOCC2)CCC1)Nc1ccccc1Cl", + "CC(C(=O)Nc1cc([N+](=O)[O-])ccc1Cl)N(C)CC1CCCC1O", + "CC(C)C(=O)NC(=S)Nc1cccc(Cl)c1N1CCCCC1", + "Cc1cc(CC(=O)N[C@@H]2CC(Cn3cc(Cl)cn3)C[C@H]2O)n(C)n1", + "COCC(C)Oc1ccc(Cl)cc1S(=O)(=O)NC(=O)C1CCCOC1", + "O=C(Nc1ccc(N2CCCCC2)nc1)N1CCOCC(F)(F)C1", + "CN(C)C(=O)N1CCC(CNC(=O)Nc2c(F)cccc2F)CC1", + "C[C@H]1Cc2c(C(=O)NC3CCC(O)(C(F)(F)F)CC3)n[nH]c2[C@@H](C)O1", + "CCCNC(=O)CN1CCC(Nc2cc(C(F)(F)F)nc3ncnn23)CC1", + "CCNC(=O)NC1CCCC(OC(=O)Nc2ccc(F)cc2)C1", + "COc1cc(C(=O)N(C)C)ccc1NC(=O)N1CCC(F)(CO)C1", + "Fc1ccc(N2CCN(C(=S)NC3CCCC3)CC2)cc1", + "Cc1nc(NCCNS(=O)(=O)c2cc(F)ccc2C)cc(N(C)C)n1", + "Cc1[nH]c2ccccc2c1NC(=O)CCC(C)(C)C", + "O=C(CCC1CCCNC1)NCc1ccccc1C(=O)O", + "COc1cc(C)c(NC(=O)[C@H]2CCCC(=O)N2)c(C)c1C", + "Cc1ccc(O)c(C(=O)NCC(=O)NC2CCCCC2)c1", + "COc1c[nH]c(C(=O)N[C@@H]2C[C@H]2C2CCCCC2)cc1=O", + "O=C(O)CCC1CCCN(C(=O)CCc2cccnc2)C1", + "CCC(C)[C@H](NC(=O)N1CCCc2ccccc21)C(=O)O", + "CC(C)(C)OC(=O)N[C@H](CO)Cc1c[nH]c2ccccc12", + "CC(C)(C)OC(=O)N[C@@H](CO)Cc1c[nH]c2ccccc12", + "Cc1ccc(NC(=O)CN2CCC(C(=O)O)CC2)c(C)c1", + "NS(=O)(=O)Cc1cccc(C(=O)NC2CC23CCCCC3)c1", + "Cc1ccccc1S(=O)(=O)NC1CCN(C(=O)C2CC2)CC1", + "CS(=O)(=O)N1CCC(C(=O)NC2(c3ccccc3)CC2)CC1", + "CC(C)S(=O)(=O)Nc1ccc2c(c1)CN(C(=O)C1CC1)CC2", + "CC(=O)Nc1ccc(S(=O)(=O)NCC2CC3CCC2C3)cc1", + "CC1CCc2nc(NC(=O)C3CCCCC3C(=O)O)sc2C1", + "O=C1CCCN1c1ccc(NS(=O)(=O)C2CCCCC2)cc1", + "Cc1cccc(C(NC(=O)N(C)C2CCOCC2)C(=O)O)c1", + "CC(C)c1ccc(C(=O)NC2(CC(=O)O)CCOCC2)nc1", + "COc1cc(NC(=O)[C@H]2CCCC(=O)N2)ccc1OC(C)C", + "CC(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)O)C(C)C", + "COc1cc(/C=C/C(=O)NCCCCNC(C)=O)ccc1O", + "COC1(CC(C)C)NC(=O)C(O)(Cc2ccccc2)NC1=O", + "O=C(O)CCCC(=O)Nc1ccc(CN2CCOCC2)cc1", + "CC(NC(=O)c1ccco1)C(=O)N1CCCC(CCC(=O)O)C1", + "COC(=O)CCCNC(=O)c1ccnc(OC2CCOCC2)c1", + "COC(=O)C(CCSC)NC(=O)CNC(=O)c1ccc(OC)cc1", + "CC(c1cccc(O)c1)N(C)C(=O)c1cn(C(C)(C)C)nn1", + "COCC1(CNC(=O)c2c[nH]c3ncccc23)CCNCC1", + "O=C(CCC1CCNC1)NCCn1c(=O)[nH]c2ccccc21", + "CCn1nncc1C(=O)NC(C)c1ccc(OC(C)C)cc1", + "Cc1cc(C2CCCN(C(=O)NCCc3ccco3)C2)n[nH]1", + "CCOC(=O)Cc1nc2ccc(N3CCN(C)CC3)cc2[nH]1", + "C=CC(C)(C)c1[nH]cnc1/C=C1\\NC(=O)C(C(C)C)NC1=O", + "CC(=O)N1CCC(C(=O)NC2CN(c3ccccn3)C2)CC1", + "O=C(N1CCC(n2nc(C3CC3)[nH]c2=O)CC1)C12CSC(C1)C2", + "CC(NC(=O)Nc1cc(C2CCCOC2)nn1C)c1cccs1", + "O=S1(=O)N=C(CN2CCN(CC3CC3)CC2)Nc2ccccc21", + "Cc1ccc(NCCNS(=O)(=O)c2cc(C)c(C)cc2C)nn1", + "CCCCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SC", + "CC(=O)N1CCCC(C(=O)Nc2cc(C(=O)N(C)C)ccn2)C1", + "CCCOCC(=O)N1CCC(n2c(=O)[nH]c3cccnc32)CC1", + "Cc1nc(C(=O)N2CC[C@@H](NC(=O)C3CCCSC3)C2)cc(=O)[nH]1", + "CC1(C)CCCCC1CC(=O)NS(=O)(=O)c1ccc2n[nH]nc2c1", + "CN1CCC(N2CCC(NC(=O)c3ccc(C(N)=O)s3)CC2)C1=O", + "COC(=O)c1cccc(NC(=O)CNC2(C(N)=O)CCCCC2)n1", + "CCOC(=O)CN1CCCN(S(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)CC1", + "COc1cccc(NCc2n[nH]c(=S)n2C2CCCCC2)c1", + "CCOc1ccc(NC(=S)NNC(=S)NC2C=CCCC2)cc1", + "COCC1(C)CCN(C(=O)Nc2cnn(-c3ncccn3)c2)CC1", + "CN(C1CCCCC1)C(c1cnn(C)c1)c1sc2ncnn2c1O", + "O=C(O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2C(CO)=CC[C@H]12", + "C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)OC(O)C[C@H]21", + "O=C(O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2C(CO)=C[C@H](O)[C@H]12", + "C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)O)C1CC(=O)O", + "CC1OC(=O)C[C@@H]2C(C(=O)O)=CO[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12", + "O=C(O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1C=C[C@]2(O)CO", + "CCCCC(CC)COC(=O)c1ccccc1C(=O)O", + "CC1CCCCCCCc2cc(O)cc(O)c2C(=O)O1", + "CC(=O)CCC/C=C/C1CC(=O)CC1C(O)/C=C/C(=O)O", + "COc1cc(/C(C)=C/C(C)CCCC(=O)O)oc(=O)c1C", + "CC(C)c1ccc(Cl)c(S(=O)(=O)NC2CCN(CC(=O)O)CC2)c1", + "CC(C)c1nc(N2CCN(C(=O)C3CCOC3)CC2)[nH]c(=O)c1F", + "CC(=O)N1CCC(C(=O)Nc2ccc(C(C)C)nc2)CC1", + "NC(=O)C(Cc1ccccc1)NC(=O)CCC1CCNC1", + "CCC1CCCCN1C(=O)Cc1csc(NC(=O)C2CC2)n1", + "Cc1cc(C)c(C)c(S(=O)(=O)NCCCn2ccnc2)c1C", + "CCCC(=O)NC(=S)Nc1ccc(CN2CCOCC2)cc1", + "NC(=O)c1c(NC(=O)NC2CCCCC2)sc2c1CCCC2", + "Cc1ccc2c(c1)NC(=O)C(CC(=O)NCCCN(C)C)S2", + "CCn1cc(C(=O)N2CCCCC2CC(=O)O)c(C2CC2)n1", + "O=C(NCCn1ccc(=O)[nH]c1=O)C1CC1C1CCCCC1", + "CC(C)(C)OC(=O)N1CCC(C(=O)Nc2ccccc2N)C1", + "CS(=O)(=O)NCC1CCCCN1C(=O)N1CCc2ccccc21", + "CS(=O)(=O)Nc1cccc2c1CCN(C(=O)NCC1CCC1)C2", + "CCOc1ccc(S(=O)(=O)NCCCn2ccnc2)c(C)c1C", + "CCOC(=O)c1ccc(NC(=S)NCCN2CCOCC2)cc1", + "CC(C)C[C@H](NC(=O)Cn1nc2c(cc1=O)CCCC2)C(=O)O", + "CC[C@@H](C)[C@H](NC(=O)Cn1nc2c(cc1=O)CCCC2)C(=O)O", + "CC(C)[C@H](NC(=O)Cn1nc2c(cc1=O)CCCCC2)C(=O)O", + "CC(CN1CCCC1=O)NC(=O)NCc1ccc(S(C)(=O)=O)cc1", + "Cc1noc(C)c1S(=O)(=O)NC(=O)C1CC(=O)N(C2CCCCC2)C1", + "CCCCCOc1ccc(CSc2n[nH]c(CC)n2)cc1", + "Cc1ccc2nc(SCC(=O)N(C(C)C)C(C)C)[nH]c2c1", + "CC(CNC(=O)c1ccc2cc[nH]c2n1)N1CCN(C)CC1", + "CC(C)n1cc(NC(=O)c2cc(C3CCCCC3)[nH]n2)cn1", + "CCCCCN=C(N)N/N=C/c1c[nH]c2ccc(OC)cc12", + "CC(CC(=O)Nc1ccccc1-c1nn[nH]n1)CC(C)(C)C", + "CC(C(=O)Nc1n[nH]c(CCC2CCCC2)n1)n1cccc1", + "O=C(CC1CCCC(=O)N1)NCc1nnc(C2CC2)n1C1CC1", + "Cc1nc(C(C)(C)NC(=O)c2cc(C3CCCCC3)[nH]n2)no1", + "COCc1nc(NC(=O)CC2(n3cccc3)CCCCC2)n[nH]1", + "CCCn1nccc1NC(=O)NC(CC)C(=O)NCc1cccs1", + "O=C(CN1CCCCCC1=O)NC1CCN(c2ncc[nH]c2=O)C1", + "CC1=NNC(=O)C1CCNC(=O)c1nn(C)c2c1C[C@H](C)O[C@@H]2C", + "Cc1ccc(CNn2cnnc2SCC(=O)NC(C)(C)C)cc1", + "CC(C)c1ccc(C(=O)N[C@@H]2CCCC[C@H]2O)c(O)c1", + "CC(C)C(NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)O", + "CCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)OC", + "CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)Cc1ccccc1", + "Cc1cc(C)cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)c1", + "Cc1cccc(C)c1C[C@@H](NC(=O)OC(C)(C)C)C(=O)O", + "Cc1ccc(CNC(=O)C2(C(C)C)COC2)cc1S(C)(=O)=O", + "CC1CCC(N(C)C(=O)CS(=O)(=O)c2ccc(O)cc2)CC1", + "CC(C)(C)CCS(=O)(=O)Nc1ccc([C@@H]2C[C@H]2C(=O)O)cc1", + "O=C(N1C[C@H]2COC[C@@]2(C(=O)O)C1)C1(C2CC2)CCOCC1", + "CCOc1ccc(CC(NC(=O)OC(C)(C)C)C(=O)O)cc1", + "COc1ccc(CC(=O)NCC2(O)CCOCC2)cc1OC", + "COc1ccc(S(=O)(=O)NC(=O)C2CCCOCC2)c(C)c1C", + "Cc1cc(C)c(S(=O)(=O)N(C)C2CCOC2)c(C)c1CC(=O)O", + "Cc1cc(C(=O)O)cc(S(=O)(=O)N(C)CC2CCCOC2)c1C", + "COC(CS(=O)(=O)Nc1ccc(C(=O)O)cc1C)C1CCOCC1", + "COCCOc1ccc(S(=O)(=O)N2CCCC(C(=O)O)C2)cc1C", + "CC(NC(=O)NCCc1cccc(Cl)c1)C(=O)NC(C)(C)C", + "O=C(NCC1CCCCC1(F)F)N1CCC(c2cnc[nH]2)CC1", + "CC1(C)CCCN(C(=O)NCCNc2nccc(C(F)(F)F)n2)CC1", + "O=C(O)[C@H]1CC[C@@H](C2CCN(C(=O)C3(F)CCOCC3)CC2)O1", + "CCC1(CO)CCN(C(=O)Nc2cccc(OC)c2)CC1", + "CCc1[nH]c(=O)c(C(=O)NC2(CCO)CCOCC2)cc1C", + "CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)O", + "COc1ccc(CNC(=O)NCC2(O)CCCC2)cc1OC", + "COCCN(Cc1ccccc1)S(=O)(=O)N1CCC(C(=O)O)CC1", + "CC(C)(C)OC(=O)N1CCC[C@]12C[C@H]1SCC[C@H](C(=O)O)N1C2=O", + "O=C(O)[C@H]1CCCN1C(=O)CCCCC(=O)N1CCC[C@@H]1C(=O)O", + "COc1cc(C(CC(C)C)NC(=O)C(O)CC(N)C(=O)O)oc(=O)c1", + "Cc1nn2cc[nH]c(=O)c2c1C(=O)N(CC(C)C)CC(C)C", + "CCCN(CC(C)(C)O)C(=O)Nc1ccn2cc(C)nc2c1", + "CCCn1c(=O)c2[nH]c(C3CCCC3)nc2n(CCC)c1=O", + "CCc1cc(=O)n(CC(=O)NCCC2=CCCCC2)c(N)n1", + "CC(C)NC(=O)NS(=O)(=O)c1cnccc1NC1CC2CCC1C2", + "C[C@@H]1CN(C(=O)N2CCC(n3ccc(C(=O)O)n3)CC2)C[C@H](C)O1", + "COc1ncc(NC(=O)NC2CC(C)(C)OC2(C)C)cc1C(N)=O", + "Cc1cc(NC(=O)N2CCC(NC(=O)C3CCOCC3)CC2)on1", + "CC[C@@H](C)[C@@H](CO)NC(=O)CCc1c(C)[nH]c2cc(=O)[nH]n2c1=O", + "COC(=O)C1CCN(CCCNc2nc3c(cnn3C)c(=O)[nH]2)CC1", + "Cc1csc(CCNC(=O)CC2(Cn3cnnn3)CCCCC2)n1", + "Cc1nc(C2CCN(C)CC2)c2n1CCN(C(=O)Cn1cnnn1)C2", + "C[C@@H]1[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC=C(C(=O)O)[C@H]2C[C@@H]1O", + "C[C@]1(O)CC[C@@H]2C(C(=O)O)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21", + "C[C@H]1[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC=C(C(=O)O)[C@H]2C[C@@H]1O", + "C[C@]1(O)C[C@@H](O)[C@@H]2C(C(=O)O)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21", + "CC1CCC2(C=O)C(CO)=CCCC2C1(C)CC(=O)O", + "CC(=O)CCC/C=C/C1CC(O)CC1C(O)/C=C/C(=O)O", + "CC(O)CCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1", + "CC1(C)C2CCC1(C)C(OC(=O)C(O)(CC(=O)O)CC(=O)O)C2", + "CC1(C)C2CCC1(C)C(OC(=O)CC(O)(CC(=O)O)C(=O)O)C2", + "Cc1cc(O)c(C(C)C)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O", + "CC1CCC2C(C(=O)O)=COC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C12", + "C[C@@H]1CC[C@@H]2C(C(=O)O)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12", + "CC(C)N1CCC(CNS(=O)(=O)Cc2ccc(F)cc2)CC1", + "CCC(CC)n1nc(C)cc1C(=O)N[C@@H]1C=C[C@H](CO)C1", + "Cc1cnccc1NC(=O)NC(C)(CO)C1CCCCC1", + "CCc1c(C(=O)N2CCOCC2CCOC)[nH]c(C)c1C(N)=O", + "O=C(N[C@H]1CS[C@@H](C(=O)O)C1)C1CCN(C(=O)N2CCCC2)CC1", + "Cc1nn(C(C)C)c(C)c1S(=O)(=O)NCC(OCCO)c1cccs1", + "CC(C)C1CC(CC(=O)NS(=O)(=O)c2cnn3c2OCCC3)CCO1", + "Cc1cc(=O)nc(N2CCC(C(N)=O)(N3CCCCC3)CC2)[nH]1", + "CC(C)n1c(NC2CCCCC2)nc2c1c(=O)n(C)c(=O)n2C", + "COC1(C(=O)NC2CCN(C(=O)c3cn[nH]n3)C(C)C2)CCCOC1", + "Cc1oc(-c2[nH]ncc2C(=O)N(C)C)cc1S(=O)(=O)NCCCN(C)C", + "CCc1cc(NC(=O)NC(C)c2nc(C(C)(C)C)cs2)n(C)n1", + "CCC1SC(CC)C(=O)N(CC(=O)NC2CCCCC2)C1=O", + "CC(=O)NCCc1ccc(S(=O)(=O)NC2CCCCCCC2)s1", + "CCC1C(C(=O)O)CCN1S(=O)(=O)C1CN(C(=O)C2CCCC2)C1", + "CC1(C)C[C@@H]1C(=O)N/C(=C\\CCCCSC[C@H](N)C(=O)O)C(=O)O", + "CNC(=O)C1CCCN(C(=O)Nc2sc(C)nc2CC(C)C)C1", + "CC(C)(C)NC(=O)N1CCC(CNC(=O)Nc2cccs2)CC1", + "Cc1noc(C)c1NC(=O)N1CCCC(CNC(=O)C(C)C)C1", + "CC(O)CCC/C=C/C1CC(O)CC1C(O)/C=C/C(=O)O", + "CCCCCCCCCCC1C(=O)OC(C(=O)O)C1(O)C(=O)O", + "CC1=C(COC2OC(CO)C(O)C(O)C2O)C(C(CO)C(=O)O)CC1", + "CCCCC1CCC(C(=O)Nc2nnc(S(=O)(=O)CCC)s2)CC1", + "CC1CCCCC1CC(=O)N1CCCC(Cc2nn[nH]n2)C1", + "CC(C)C(C#N)O[C@@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O", + "O=C(NC1CCS(=O)(=O)CC1)C1CCC2CCCCC2C1", + "CC(OC(=O)NCC1(CC(=O)O)CCCCC1)OC(=O)C(C)C", + "CCCCOC1CC(NC(=O)N2CCOC(C(=O)O)C2)C1(C)C", + "N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(=O)O", + "CC(C)[C@H](NC(=O)N1CCN(C(=O)N[C@H](C(=O)O)C(C)C)CC1)C(=O)O", + "CCN(CC)C(=O)CN(C#N)c1nc(NC(C)C)nc(NC(C)C)n1", + "CC(O)CCC(/C=C/CCC(=O)O)OC1OC(CO)C(O)C(O)C1O", + "CC(C)CC(C(=O)O)N1CCN(C(=O)CN2CCOCC2)CC1", + "CCc1nn(C)c(CC)c1CNC(=O)N1CCC(CS(N)(=O)=O)CC1", + "O=C(O)CCCCCCCCCCCCCCC(=O)O", + "CC(C)(CCCCOCCCCC(C)(C)C(=O)O)C(=O)O", + "CC(O)CCCCCCCCCCCC(O)CC(=O)O", + "O=C(O)CCCCCCC[C@H](O)[C@@H](O)CCCCCCO", + "O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1c(Br)cc(Br)cc1-c1nn[nH]n1", + "N#Cc1cc(F)cc(Oc2ccc3c(c2C(F)F)[C@@H](O)C(F)(F)S3(=O)=O)c1", + "O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1ccc(Br)cc1-c1nn[nH]n1", + "O=C(Nc1cc(Cl)cc(Cl)c1)c1cc(=O)c2ccccc2o1", + "O=C(Nc1cc(=O)oc2ccccc12)c1ccc(Cl)cc1Cl", + "Oc1c(Cl)c2nc3ccccc3nc2c2ccccc12", + "O=c1[nH]c2c(oc3ccc(Cl)cc32)c(=O)n1-c1ccccc1", + "O=C(c1ccccc1Cl)c1c(O)c2ccccc2oc1=O", + "O=c1nc2c(-c3cccc(C(F)(F)F)c3)n[nH]n2c2ccccc12", + "N#Cc1ccc(NC(=O)c2cc3nc(C(F)F)cc(C(F)F)n3n2)cc1", + "O=C(Nc1ccc2nsnc2c1)c1coc2ccccc2c1=O", + "O=C(O)c1cc2c(c3c1c([N+](=O)[O-])cc1ccc(O)cc13)OCO2", + "O=c1c2[nH]c3ccc(F)cc3c2ncn1/N=C/c1ccc(Br)cc1", + "O=C(Nc1ccc(-n2cnnn2)cc1)c1cc(=O)c2ccc(Br)cc2o1", + "Fc1ccc(Cl)cc1-c1nc(Nc2ccncc2)c2nccnc2n1", + "O=c1[nH]c(=O)c2sc3nc(Cc4ccccc4)cc(C(F)(F)F)c3c2[nH]1", + "N#Cc1cc(F)cc(Oc2ccc(S(=O)(=O)C(F)F)c3c2CC(F)(F)C3O)c1", + "N#Cc1cc(F)cc(Oc2ccc(S(=O)(=O)C(F)F)c3c2CC(F)(F)[C@H]3O)c1", + "O=C(Nc1ccc(-n2nc(C(F)(F)F)cc2OC(F)F)cc1)c1ccncc1F", + "O=C(Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1", + "O=C(O)c1ccc(-n2[nH]c3c(cnc4c(F)cccc43)c2=O)cc1", + "N#Cc1ccsc1C(=O)Nc1ccc2nc(-c3ccco3)[nH]c2c1", + "O=C(c1ccc(C(=O)O)c(C(=O)O)c1)c1ccc(C(=O)O)c(C(=O)O)c1", + "CC(=O)c1c(Nc2ccc(Cl)cc2)[nH]c2c(Br)ccc(Cl)c2c1=O", + "O=C(Nc1cccnc1)c1cc(C(=O)c2c(F)cccc2Br)c[nH]1", + "O=C1C[C@@]2(C(=O)N1)C(=O)N(Cc1ccc(Br)cc1F)C(=O)c1cccn12", + "O=C(O)c1ccccc1C(=O)Nc1ccc(Br)c2cccnc12", + "O=C(Nc1ccccc1Cl)c1ccc(Nc2nc(Cl)ncc2F)cc1", + "N#Cc1cn(CC(=O)Nc2cccc(Cl)c2Cl)c2ccccc12", + "Cn1c(Cn2ccc(C(F)(F)F)c(Oc3cc(Cl)cc(C#N)c3)c2=O)n[nH]c1=O", + "O=C1Nc2cccc3cc(S(=O)(=O)Nc4ccccc4Cl)cc1c23", + "O=c1nc(Cc2csc3ccc(Cl)cc23)[nH]c2ccccc12", + "O=C(Nc1cc(Cl)cc2c1[nH]c1cnccc12)c1cccnc1", + "O=C(Nc1ccc(-c2nc3ccncc3[nH]2)cc1)c1cc(Cl)cs1", + "O=C(Nc1ccc(-c2nc3ccncc3[nH]2)cc1)c1csc(Cl)c1", + "O=C(Nc1cnc(-c2ccccc2)nc1)c1ccc(F)c(F)c1", + "O=C(Nc1cnc(-c2ccc(F)cc2)nc1)c1ccc(F)cc1", + "Cc1ccc(-n2nnnc2-c2cnoc2-c2ccc(F)cc2F)cc1", + "O=S(=O)(Nc1cccc(C(F)(F)F)c1)c1ccc2c(c1)-c1oncc1CO2", + "Cc1ccccc1-c1c(C(F)(F)F)oc2cc(O)ccc2c1=O", + "FC(F)(F)C1(C(F)(F)F)N=C(c2ccccc2)NC(c2ccccc2)=N1", + "O=C(NCc1ccc(OC(F)(F)F)cc1)c1nnn(-c2ccc(C(F)(F)F)cc2)n1", + "O=C(O)c1cccc(Nc2ncnc3c2oc2ccccc23)c1", + "O=C(Nc1cccc(-c2nc3ncccc3o2)c1)c1ccco1", + "N#Cc1ccc(C(c2ccc(C#N)cc2)n2cncn2)cc1", + "N#Cc1c(-c2cccs2)nc(SCc2cccc(-c3nn[nH]n3)c2)[nH]c1=O", + "CCc1oc2ccccc2c1C(=O)c1cc(Br)c(O)c(Br)c1", + "CC(=O)C1=C(O)C(=O)N(c2ccc(Br)cn2)C1c1ccc(Cl)cc1", + "O=C(c1ccccc1)N1N=C(c2cccc(Br)c2)CC1(O)C(F)(F)F", + "O=C(Cc1ccc(Br)cc1)NS(=O)(=O)c1ccc(F)c2ncccc12", + "O=C(Nc1ncc(-c2cc(C(F)F)nn2-c2c(Cl)cccc2Cl)s1)C1CC1", + "Cc1nc2ccccc2nc1OCC(=O)c1ccc(Cl)c(Cl)c1", + "COc1c(Cl)cc(C(=O)Nc2cccc3ncccc23)cc1Cl", + "CC(=O)OC1N=C(c2ccccc2Cl)c2cc(Cl)ccc2NC1=O", + "O=C(N/N=C/c1cn[nH]c1-c1ccccc1)c1ccc(Cl)cc1Cl", + "O=C1CN2NC(=S)N(c3ccc(Cl)cc3)C2=CN1c1ccc(Cl)cc1", + "O=C(CSc1ccc(-c2cccnc2)nn1)Nc1cc(Cl)ccc1Cl", + "CC(C)c1cc(Oc2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)n[nH]c1=O", + "NC(=O)c1nnn(Cc2cc(Cl)c(C(=O)c3ccc(Cl)cc3)c(Cl)c2)c1N", + "Nc1[nH]nc2nc(-c3ccc(NS(=O)(=O)c4cc(Cl)ccc4F)cc3)cnc12", + "O=C(N/N=C/c1ccc(-c2ccc(Cl)cc2)o1)c1cccnc1", + "O=C(Nc1ccc(NC(=O)c2ccco2)c(Cl)c1)c1cccnc1", + "Cc1ccc(-n2nnnc2C(C#N)C(=O)c2cccc(Cl)c2)cc1", + "Cc1ccc(-c2nc3cc(NC(=O)c4ncn[nH]4)ccc3o2)c(Cl)c1", + "O=C(CSc1ccc(Cl)cc1)Nc1ccc(-c2nn3cnnc3s2)cc1", + "O=C(Nc1ccc(Cl)cc1)c1cc2ccccc2cc1O", + "CC(=O)c1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O", + "O=C(OCc1ccc(Cl)cc1)c1cc(=O)[nH]c2ccccc12", + "Cc1ccc(Cl)cc1NC(=O)c1cc2ccc(O)cc2oc1=O", + "O=C(CN1C(=O)c2ccccc2C(F)(F)C1=O)Nc1ccccc1", + "O=C(COc1ccc(F)c(F)c1)Nc1cnc(-c2cccnc2)nc1", + "FC(F)(F)c1cccc(Nc2ccc(-c3ccccc3)nn2)c1", + "Cc1ccnc(NC(=O)c2c[nH]c3c(C(F)(F)F)cccc3c2=O)c1", + "FC(F)(F)c1nc(N2Cc3cnn(-c4ccccc4)c3C2)c2[nH]cnc2n1", + "O=S(=O)(c1ccccc1)N(CC(F)(F)F)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1", + "O=C(Cn1c(=O)oc2cc([N+](=O)[O-])ccc21)N1CCc2ccc(F)cc21", + "O=C(c1ccc(I)cc1)c1c[nH]cc1-c1ccccc1", + "COc1cccc(-c2cc(-c3cccs3)c(C#N)c(=O)[nH]2)c1", + "O=C(Nc1nccs1)c1ccc(C(=O)c2ccccc2)cc1", + "N#Cc1ccc(S(=O)(=O)Nc2cccc3ccccc23)cc1", + "COc1ccc2c(c1)sc1nc(O)c(-c3ccccc3)c(=O)n12", + "O=C1COc2ccc(NC(=O)c3cc4ccccc4s3)cc2N1", + "O=C(N/N=C/c1ccc2c(c1)OCO2)c1csc2ccccc12", + "O=C(CN1C(=O)c2ccccc2C1=O)Nc1ccc2c(c1)OCO2", + "O=C(O)CCN1C(=O)/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)SC1=S", + "O=C(Nc1cnc2ccccc2c1)c1ccc2nccn2c1", + "Cc1ccc(NS(=O)(=O)c2cccc(C#N)c2)c2[nH]cc(C#N)c12", + "Oc1ccc(Sc2ccc3nnc(-c4ccccc4)n3n2)cc1", + "O=C(Nc1ccc2nn(-c3ccccc3)nc2c1)c1cccs1", + "O=C(Oc1ccc(Sc2ccc(O)cc2)cc1)c1ccco1", + "O=C(CS(=O)(=O)c1ccccc1)c1cc2ccccc2oc1=O", + "O=C(O)c1cc(-c2ccc(O)c(O)c2)c2cc(O)c(O)cc2c1", + "COC(=O)c1c(O)cc2c(c1C)C(=O)c1c(O)cccc1C2=O", + "O=S(=O)(NCc1ccc(Br)cc1)c1ccc2c(c1)-c1oncc1CO2", + "C=CC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1", + "Cc1cc(C(=O)N/N=C/c2cc(Br)ccc2OC(=O)c2ccco2)n[nH]1", + "COc1ccc(C(=O)CC2(O)C(=O)Nc3c(Cl)ccc(Cl)c32)cc1", + "O=C(NCCc1nc(-c2ccc(Cl)cc2)n[nH]1)c1cc(F)cc(F)c1", + "O=C(Nc1n[nH]c2ccc(F)cc12)C1CCOc2ccc(Cl)cc21", + "CCOC(=O)c1nc(Nc2ccc(F)c(Cl)c2)c2ccccc2n1", + "Cc1ccc(Cl)cc1NC(=O)C(=O)/C=C(\\O)c1ccc(F)cc1", + "O=C(NCC(O)c1ccc(-c2ccsc2)o1)c1c(F)cccc1Cl", + "O=C(NCc1cncc(-c2ccco2)c1)c1cccc(Cl)c1", + "Cc1ccc2c(Cl)c(C(=O)Nc3ccc(C(N)=O)cc3)sc2c1", + "Cc1ccc2c(Cl)c(C(=O)N/N=C/c3cccc(O)c3)sc2c1", + "O=C(Nc1nccs1)c1ccc(COc2ccc(Cl)cc2)cc1", + "O=C(Nc1ccc(Cl)cc1)c1ccc(N2C(=O)CCC2=O)cc1", + "O=C(Nc1ccc(Cl)cc1C(=O)NCc1ccco1)c1ccco1", + "O=C(CSc1ccc(Cl)cc1)Nc1cccc2ncccc12", + "C/C(=N\\NC(=O)c1cccc2ccccc12)c1ccc(Cl)s1", + "Clc1cccc(C(c2ccc3nc[nH]c3c2)n2ccnc2)c1", + "O=C(Nc1ccc(Cl)cc1)c1cc2ccccc2cc1OP(=O)(O)O", + "Cc1cc(Oc2coc3cc(O)ccc3c2=O)cc(C)c1Cl", + "Cc1c(C(=O)Nc2cc(F)cc(F)c2)cnn1-c1ccccc1", + "O=C(NCc1ccc(-n2ccnc2)cc1)c1ccc(F)c(F)c1", + "O=C(NCCc1nnc(-c2ccccc2)o1)c1ccc(F)c(F)c1", + "CCOC(=O)c1cnn2ccc(NC(=O)c3c(F)cccc3F)cc12", + "Cc1cc(C(F)F)nc2sc(C(=O)Nc3ccc4c(c3)OCO4)c(N)c12", + "O=C(NC1Cc2ccccc2C1)c1ccc2c(c1)OC(F)(F)O2", + "N#Cc1cccc(C(=O)NCC(O)(c2ccccc2)C(F)(F)F)c1", + "CN1C(=O)Cc2cc(NC(=O)c3ccccc3C(F)(F)F)ccc21", + "O=S(=O)(NCc1ccnc(-c2ccsc2)c1)c1ccccc1C(F)(F)F", + "COC(=O)c1sc(OCc2ccc3ccccc3n2)cc1NS(=O)(=O)C(F)(F)F", + "O=C(NCCc1nnc(-c2ccccc2)o1)c1ccnc(C(F)(F)F)c1", + "COc1ccc2c(NC(=O)Nc3cccc(C(F)(F)F)n3)ccnc2c1", + "O=C(c1cccc(OC(F)(F)F)c1)N1CCc2nc3cc[nH]n3c(=O)c2C1", + "O=C(NCc1nccnc1-c1ccsc1)Nc1ccc(C(F)(F)F)cc1", + "CC(OC(=O)c1ccccc1C(=O)O)c1ccccc1C(F)(F)F", + "O=C(NNS(=O)(=O)c1ccccc1)c1cc(-c2ccnnc2)ccc1F", + "Cc1ccc(-n2nnnc2-c2cn[nH]c2-c2ccc(F)cc2)cc1", + "N#Cc1cccc(NC(=O)C2=NOC(c3ccccc3)C2)c1", + "O=C(NCc1nc2ccccc2[nH]1)c1coc2ccccc12", + "O=C(NN=Cc1c(O)ccc2ccccc12)c1ccncc1", + "CCOC(=O)c1sc2nccc3c2c1N=CN3c1ccccc1", + "Cc1cc(C)c2c(n1)sc1c(=O)n(-c3ccccc3)c(=O)[nH]c12", + "Cc1ccc2nc(NC(=O)c3cc4nc(C)ccc4o3)sc2c1", + "Cc1ccc2c(C)c(C(=O)Nc3nonc3-c3cccs3)oc2c1", + "CCn1c(=O)c(-c2nc(-c3cccs3)no2)c(O)c2ccccc21", + "O=C(O)COc1ccc(NC(=O)c2ccnnc2)c2ccccc12", + "O=C(O)c1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1", + "O=c1nc(Oc2cnn(Cc3ccccc3)c2)[nH]c2cnccc12", + "Cc1nc2ccc(NC(=O)Nc3ccnc4cccnc34)cc2o1", + "COC(=O)c1cc2c([nH]c3ccccc32)c(-c2ccnc(N)n2)n1", + "O=C(N/N=C/c1cccs1)c1ccc(C(=O)N/N=C/c2cccs2)nc1", + "O=C(Nc1ccccc1)Nc1ccc2nc(-c3cscn3)[nH]c2c1", + "Cc1sc(NC(=O)CSc2nnc3sc4ccccc4n23)c(C#N)c1C", + "Cn1nccc1-c1ccnc2nc(-c3c[nH]c4ccccc34)nn12", + "Oc1cc(O)cc(/C=C/c2ccnc3ccccc23)c1", + "COc1c(OC)c(O)c2c3c(cc4ccccc42)NC(=O)c13", + "O=C(O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O", + "Cn1c(=O)c(Sc2ccccc2C(=O)O)c(O)c2ccccc21", + "O=S(=O)(Nc1ccc2c(c1)OCO2)c1ccc2ccccc2c1", + "CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(Br)cc23)c1F", + "Cn1c(CNC(=O)c2ccco2)nnc1SCC(=O)Nc1c(F)cc(F)cc1Br", + "Cc1noc(C)c1-c1ccc(S(=O)(=O)Nc2ccc(Br)cc2F)cc1", + "O=C(O)CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12", + "Cc1c(C(=S)Nc2ccccc2)cnn1-c1ccc(Br)cc1", + "O=C(Nc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1", + "CC(C)C(=O)Nc1ncc(-c2cc(C(F)F)nn2-c2c(Cl)cccc2Cl)s1", + "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(Cl)c(Cl)c1", + "COc1c(Cl)cc(NC(=O)c2cnn(-c3ccccn3)c2C)cc1Cl", + "COC(=O)c1cc(O)cc(O)c1C(=O)c1c(O)c(Cl)c(C)c(Cl)c1OC", + "COC(=O)c1cc(O)cc(O)c1Oc1c(Cl)c(C)c(Cl)c(OC)c1C(=O)O", + "O=C(NOCC1CC1)c1ccc(F)c(F)c1Nc1ccc(I)cc1Cl", + "O=C(NCCc1c[nH]c2ccc(Cl)cc12)C(F)(F)c1cccnc1", + "CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(Cl)cc23)c1F", + "O=S(=O)(NCCc1csc(-c2ccc(F)cc2)n1)c1cccc(Cl)c1", + "O=C(COc1ccc(F)cc1Cl)NCc1ccc(-n2ccnc2)nc1", + "O=C(CCc1nc(=O)c2ccccc2[nH]1)Nc1cccc(Cl)c1", + "CCC(=O)Nc1ccccc1-c1nc2cc(Cl)ccc2[nH]c1=O", + "O=C(Cn1cnc2ccccc2c1=O)NCc1ccc(Cl)cc1", + "CC(=O)NNC(=O)c1[nH]c2ccc(Cl)cc2c1-c1ccccc1", + "Cc1ccc(-c2nonc2NC(=O)c2cccc(Cl)c2)cc1C", + "CC(=O)c1c(C)nc(SCC(N)=O)c(C#N)c1-c1ccc(Cl)cc1", + "CCOC(=O)c1cnn2ccc(NC(=O)c3ccccc3Cl)cc12", + "Cc1cc(Cl)ccc1OCC(=O)Nc1nonc1-c1ccccc1", + "O=C(CSc1ncc(-c2ccccc2)[nH]1)Nc1cccc(Cl)c1", + "O=C(CNc1cccc2ccccc12)N/N=C/c1ccc(Cl)s1", + "Cc1ccc(-c2csc(NC(=O)c3cccnc3Cl)n2)c(C)c1", + "O=C(NCc1ccnc(-c2cccs2)c1)Nc1ccccc1Cl", + "Cc1ccc(C2C=C(c3ccc(Cl)cc3)Nc3nnnn32)cc1", + "O=c1c2cnc3nc(-c4ccc(Cl)cc4)nn3c2ccn1CCCO", + "O=C(NC1CCN(c2cccc(Cl)c2)C1=O)c1ccc2[nH]c(=O)[nH]c2n1", + "CN1CC(O)=C(c2ccccc2Oc2ccc(Cl)cc2)C1=O", + "O=C(O)CN1C(=O)C(Cc2ccc(Cl)cc2)c2ccccc21", + "O=C(O)c1cc(N2C(=O)C3C4C=CC(CC4)C3C2=O)ccc1Cl", + "CC(=O)N1CCc2ccc(NC(=O)c3c(F)cccc3F)cc21", + "COCc1ccc(C(=O)Nc2cc(C)nc3c(F)cc(F)cc23)o1", + "CC1CCc2sc(NC(=O)c3c(F)cccc3F)c(C#N)c2C1", + "Cn1ncc(NC(=O)Nc2ccc(F)cc2F)c1-c1ccccc1", + "Cc1cc(NC(=O)Nc2ccc(F)c(F)c2)n(-c2ccccc2)n1", + "O=C(Cc1c[nH]c2ncccc12)NCc1ccc(C(F)(F)F)cc1", + "O=C(NCCc1ccc(O)cc1)c1ccc2nc(C(F)(F)F)[nH]c2c1", + "Cn1nccc1-c1ccc(CNC(=O)c2ccccc2C(F)(F)F)o1", + "Cn1ccc2c(OCC(=O)Nc3ccc(C(F)(F)F)nc3)cccc21", + "Cc1cc(C)n(CC(=O)Nc2ccccc2C(F)(F)F)c(=O)c1C#N", + "Cc1cccc(C(=O)N2N=C(c3ccncc3)CC2(O)C(F)(F)F)c1", + "COc1ccc(-c2cc(C(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1F", + "Cc1cc2ncc3c(n2n1)CCN(C(=O)c1ccc(C(F)(F)F)nc1)C3", + "O=C(Nc1cccnc1)c1cnn2c1NC(c1ccco1)CC2C(F)(F)F", + "Cc1cc(NC(=O)c2cccc(C(F)(F)F)c2)n(-c2nc(=O)cc(C)[nH]2)n1", + "Cn1nnnc1-c1cccc(S(=O)(=O)NC(=O)Cc2ccc(C(F)(F)F)cc2)c1", + "O=S(=O)(NCC(c1ccsc1)c1ccco1)c1cccc(C(F)(F)F)c1", + "CCc1nnc(-c2ccc(NC(=O)c3ccc(F)cc3)cc2)o1", + "COc1cccc(-c2nnc(NC(=O)Cc3ccc(F)cc3)o2)c1", + "O=C(CCC(=O)Nc1noc2ccccc12)Nc1ccc(F)cc1", + "O=C(COc1ccccc1)Nc1nnc(Cc2ccc(F)cc2)o1", + "Cc1cc(F)ccc1S(=O)(=O)Nc1cccc2ccccc12", + "CC(C)c1cc2oc(=O)c(I)c(O)c2c(=O)n1-c1ccccc1", + "Cc1c2ccncc2c(C)c2c1[nH]c1ccccc12", + "C/C(O)=C(\\C#N)C(=O)Nc1ccc(-c2ccccc2)cc1", + "N#C/C(=C\\c1ccc(O)c(O)c1)C(=O)NCc1ccccc1", + "O=C(N[C@H](C(=O)O)c1ccccc1)c1cc2ccccc2[nH]1", + "COC(=O)c1ccccc1NC(=O)c1c[nH]c2ccccc12", + "OC(CNc1nc2ccccc2o1)c1ccc(-c2ccco2)s1", + "Cc1ccc(O)c(C(=O)CSc2nnc(-c3ccccc3)o2)c1", + "COc1cccc(NC(=S)NC(=O)c2cc3ccccc3o2)c1", + "O=C(Nc1ccccc1C(=O)NCc1ccco1)c1cccs1", + "COC(=O)c1ccc(NC(=O)c2ccc3nc(C)sc3c2)cc1", + "O=C(NCc1ccco1)c1cccc(NC(=O)c2cccs2)c1", + "COC(=O)c1ccc(CSc2nc(=O)c3ccccc3[nH]2)cc1", + "CN1C(=O)c2ccccc2NC(=O)[C@]12O[C@@H]2c1cccc(O)c1", + "Cc1ccccc1OCC(=O)NN1C(=O)c2ccccc2C1=O", + "COc1cc(C(=O)Nc2ccc(Oc3ccccc3)cc2)on1", + "Cc1ccc(NC(=O)c2ccco2)cc1NC(=O)c1ccco1", + "Cc1ccc(O)c(N=Nc2c(O)cc(S(=O)(=O)O)c3ccccc23)c1", + "CS(=O)(=O)Nc1cc2occ(NC=O)c(=O)c2cc1Oc1ccccc1", + "N#Cc1ccc2ncnc(NCCc3ccccc3)c2c1", + "O=C(c1cncc2ccccc12)N1CCc2c(nc[nH]c2=O)C1", + "O=C(Nc1ccc2ncn(C3CC3)c(=O)c2c1)c1cccnc1", + "c1coc(C(CNc2ncnc3cnccc23)c2ccco2)c1", + "CC(=O)c1cccc(NC(=O)c2ccc(-n3cccn3)nc2)c1", + "Cc1onc(-c2ccccc2)c1C(=O)N/N=C/c1ccncc1", + "O=c1ccc(-c2noc(CCc3c[nH]c4ccccc34)n2)c[nH]1", + "CC(=O)c1ccc2[nH]cc(/C=N/NC(=O)c3ccncc3)c2c1", + "Cc1ccc(C(=O)O)cc1Nc1nccc(-c2cccnc2)n1", + "Cn1nccc1-c1ccc(CNC(=O)c2ccc3ncsc3c2)o1", + "O=C(NCC(c1ccco1)n1cccn1)c1ccc2ncsc2c1", + "O=C(c1ccc2c(c1)OCO2)N1CCc2nc3cc[nH]n3c(=O)c2C1", + "Cc1ocnc1CNc1ncnc2sc(-c3ccccc3)cc12", + "Cn1c(CSc2nc(=O)c3ccccc3[nH]2)nc2ccccc21", + "N#Cc1cccc(C(=O)NCCn2ccc(-c3cccs3)n2)c1", + "c1coc(C(CNc2ncnc3ncccc23)c2ccsc2)c1", + "Cc1ccc(-n2c(N)c(-c3nc4ccccc4[nH]3)sc2=S)cc1", + "c1ccc(-c2cc(NCc3cccnc3)n3ncnc3n2)cc1", + "O=C(NCc1nc2ccccc2[nH]1)c1cc(-c2ccncc2)n[nH]1", + "Cc1cc(NC(=O)c2ccc3nccn3n2)n(-c2ccccc2)n1", + "Cn1nc(-c2ccccc2)c2c(NC(=O)c3cncc(O)c3)[nH]nc21", + "COc1ccc2nnc(CNC(=O)c3ccc4ncccc4c3)n2n1", + "c1ccc(CNc2nc(-c3cccc(-n4cnnn4)c3)cs2)cc1", + "O=C(/C=C/c1ccccc1O)/C=C/c1ccccc1O", + "O=C1OC(c2ccc(O)cc2)C(O)=C1Cc1ccccc1", + "COc1cc2oc(-c3ccc(O)cc3)cc(=O)c2c(O)c1OC", + "COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1OC", + "CC(O)Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O", + "COc1cc(O)c2c(=O)c(OC)c(-c3ccc(O)cc3)oc2c1", + "O=C(O)/C=C/c1ccc(O)c(O)c1/C=C/c1ccc(O)c(O)c1", + "COc1cc(OC)c2c(=O)cc(-c3ccc(O)c(O)c3)oc2c1", + "CC(=O)O[C@H]1C(=O)c2c(O)cc(O)cc2O[C@@H]1c1ccccc1", + "COc1ccc(-c2coc3cc(O)c(OC)c(O)c3c2=O)cc1", + "COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O)cc3o2)cc1", + "COc1cc(O)c2c(=O)cc(-c3ccc(O)c(OC)c3)oc2c1", + "COc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2OC)cc1", + "COc1c(O)cc2c(c1O)C(=O)c1c(cc(C)c(O)c1OC)C2=O", + "COc1cc(-c2cc(=O)c3c(O)c(OC)c(O)cc3o2)ccc1O", + "COc1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc(OC)c1O", + "CC(O)C(O)c1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O", + "COc1cc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c(O)c1OC", + "COc1ccc(-c2oc3c(OC)c(O)cc(O)c3c(=O)c2O)cc1", + "COc1cc(-c2oc3cc(O)cc(OC)c3c(=O)c2O)ccc1O", + "COc1cc(-c2coc3cc(O)c(OC)c(O)c3c2=O)ccc1O", + "COc1c(O)cc2oc(-c3ccc(O)c(O)c3)c(OC)c(=O)c2c1O", + "COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O)cc(OC)c1O", + "COc1c(O)ccc(O)c1-c1cc(=O)c2c(O)cc(O)c(OC)c2o1", + "Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)NOCCO)cc21", + "Cc1ccc(Cl)cc1NC(=O)c1nnn(Cc2cccc(Br)c2)c1N", + "Cn1cnc2c(F)c(Nc3ccc(Br)cc3F)c(C(=O)NOCCO)cc21", + "O=C(N1CCc2[nH]nc(C(F)(F)F)c2C1)C1(c2ccc(Br)cc2)CC1", + "Cc1cc2cc(CNC(=O)c3ccc(Br)cc3)ccc2[nH]1", + "NS(=O)(=O)c1cccc(NC(=O)C2C3Cc4c(Br)cccc4C32)c1", + "O=C(c1ccc2[nH]cnc2n1)N1CCOC(c2ccc(Br)cc2)C1", + "O=C(Cn1c2c(c(=O)n3ncnc13)CCCC2)c1ccc(Br)cc1", + "C/C(=N\\NC(=O)c1cc(-c2ccc(C)o2)[nH]n1)c1ccc(Br)cc1", + "Cc1nc2sc3c(c2c(=O)n1NC(=O)c1nn(C)c(C(F)(F)F)c1Cl)CCCC3", + "CCc1nc2ccc(Cl)cn2c1C(=O)Nc1ccc(F)c(NC(N)=O)c1", + "O=C(COc1ccccc1Cl)NC(=S)N1CCc2ccccc21", + "Cc1cc2c(=O)n(CC(=O)Nc3cc(Cl)ccc3C)ccc2s1", + "Cc1coc(C)c1C(=O)Nc1ncc(Cc2ccc(Cl)cc2)s1", + "O=C(COc1ccc(Cl)cc1)Nc1ccc2c(c1)CCC(=O)N2", + "CC(NC(=O)Cn1c(=O)oc2ccc(Cl)cc21)c1ccccc1", + "CCCC(=O)Nc1ccc2c(c1)C(=O)Nc1cc(Cl)ccc1O2", + "Cc1noc(C)c1-c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1", + "Cc1ccc(OCC(=O)N/N=C/c2cc3c(cc2Cl)OCO3)cc1", + "O=C(O)C(Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(Cl)cc1", + "CC(NC(=O)c1cn[nH]c1-c1cccnc1)c1ccc(Cl)cc1", + "Cc1nn(C)c(C(=O)N/N=C/c2cccc3ccccc23)c1Cl", + "CC(NC(=O)c1ccc(-n2cccn2)nc1)c1ccc(Cl)cc1", + "OCCNc1nc(-c2ccccc2)nnc1-c1ccc(Cl)cc1", + "Cc1ccc2nc(C)c(C(=O)N/N=C/c3cccc(Cl)c3)n2c1", + "O=C(Nc1cccc(Cl)c1)N1CC(n2cnc3ccccc32)C1", + "Cc1ccn2c(C(=O)NN=Cc3ccc(Cl)cc3)c(C)nc2c1", + "Cn1nc(CNC(=O)Nc2ccccc2Cl)c2ccccc2c1=O", + "O=C(NCc1ccc(Cl)cc1)Nc1nnc(Cc2ccccc2)o1", + "O=C(O)/C=C(\\CCc1ccc(Cl)cc1)c1ccccc1", + "O=C(/C=C/c1ccc(Cl)c(O)c1)OCCc1ccccc1", + "CC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)O", + "O=C(/C=C/c1ccc(Cl)c(O)c1)OCCc1cccc(O)c1", + "COC(=O)c1cc(O)cc(OC)c1Oc1cc(C)c(Cl)c(O)c1C(=O)O", + "COC(=O)c1cc(O)cc(OC)c1Oc1c(Cl)c(C)cc(O)c1C(=O)O", + "Cn1c(=O)c(F)c(Nc2ccc(I)cc2F)c2c(=O)n(C[C@@H](O)CO)cnc21", + "Cc1cc(C(F)F)nn1CC(=O)Nc1cccc2ccccc12", + "CC(NC(=O)c1ccc2cncn2c1)c1cccc(OC(F)F)c1", + "CCn1c(NC(=O)COc2ccc(F)cc2F)nc2ccccc21", + "Cc1noc(C)c1-c1ccc(CNC(=O)Nc2c(F)cccc2F)o1", + "O=S(=O)(Cc1cc(F)ccc1F)NCC(c1ccco1)c1cccs1", + "Cc1nc(-c2ccccc2)c(C(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)s1", + "COc1ccc(NS(=O)(=O)c2cc(-c3cc(C(F)(F)F)on3)sc2C)cc1OC", + "Cc1nc2cc(NC(=O)Nc3cccc(C(F)(F)F)c3)ccc2n1C", + "Cn1c(CCNC(=O)c2ccc(C(F)(F)F)cc2)nc2cccnc21", + "Cc1nnc2sc(C(=O)NCc3ccc(S(=O)(=O)C(F)(F)F)cc3)c(N)c2c1C", + "Cc1cc(F)ccc1N1C(=O)NC(Cc2ccccc2)C1=O", + "CS(=O)(=O)Nc1ccc(-c2csc(Cc3ccc(F)cc3)n2)cc1", + "CC(CNC(=O)c1cccc2[nH]c(=O)oc12)c1cccc(F)c1", + "Cn1cc(/C=C/C(=O)c2cccc(F)c2)cc1/C=C/C(=O)NO", + "O=C(COc1cccc2c1CCNC2=O)Nc1ccc(F)cc1", + "CC(C)OC(=O)c1ccc2c(c1)[nH]c(=O)n2-c1ccc(F)cc1", + "Cc1cc(F)ccc1S(=O)(=O)NCc1cccnc1-c1ccco1", + "COc1ccc(F)cc1S(=O)(=O)NCc1cccnc1-c1ccsc1", + "O=C(O)[C@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(F)cc1", + "Cc1ccc(Cc2n[nH]c(Nc3ccccc3F)nc2=O)cc1", + "CCc1c(C(=O)Nc2cccc(F)c2)cnn1-c1ccccn1", + "Cc1cc(NC(=O)C(C)n2nc(-c3ccc(F)cc3)ccc2=O)on1", + "Cc1ccc(F)c(NC(=O)Cn2cc(-c3nnc(C)o3)ccc2=O)c1", + "N#Cc1c(NC(=O)c2ccccc2I)sc2c1CCCCC2", + "O=C(O)C(Cc1ccccc1)Nc1ncnc2ccccc12", + "N#Cc1c(/N=C/c2ccc(O)cc2O)sc2c1C1CCN2CC1", + "COc1ccc(-c2csc(NC(=O)Nc3ccccc3)n2)cc1", + "COc1ccc(C(=O)NCc2ccnc(-c3cccs3)c2)cn1", + "CSc1ccccc1-c1nnc(NC(=O)Cc2ccccc2)o1", + "Cc1ccccc1OCC(=O)Nc1nc(-c2ccncc2)cs1", + "CCOc1ccc(-c2cccc(NC(=O)c3cccs3)c2)nn1", + "CCc1nnc(NC(=O)c2ccc(Oc3ccccc3)cc2)s1", + "O=C(Cc1cccs1)NCc1cccc(-n2ccc(C(=O)O)n2)c1", + "CC(C)OC(=O)c1ccc2nc(NC(=O)c3cccnc3)sc2c1", + "Cn1nc(-c2ccccc2NS(=O)(=O)c2ccccc2)ccc1=O", + "O=C(O)CCNC(=O)c1ccc(N=Nc2ccc(O)c(C(=O)O)c2)cc1", + "CC(=O)Nc1ccc(Nc2nc(-c3ccccc3)cs2)cc1", + "O=C1CC2Sc3ccccc3N=C2N(Cc2ccccc2)N1", + "Cc1ccsc1/C=N/NC(=O)c1ccc(-n2cccc2)cc1", + "Cc1ccc(-c2csc(NC(=O)c3ccncc3)n2)cc1C", + "Cc1csc(-c2ccc(CNC(=O)c3cccnc3)cc2)n1", + "O=C(Nc1nc2ccccc2s1)c1cccc2c1CNCC2", + "CCSc1ccc(C(=O)Nc2nc(-c3cccnc3)cs2)cc1", + "CC(O)(CNc1nc2cnccc2s1)c1cc2ccccc2s1", + "CCOc1ccc2nc(SCc3nc4ccccc4[nH]3)sc2c1", + "Cc1ccc(SCc2nnc(NC(=O)c3ccccc3)s2)cc1", + "CC1=C(C#N)C(c2ccc3n[nH]c(C)c3c2)C(C#N)=C(C)N1", + "N#Cc1cccc(-c2c[nH]c3ncnc(N4CCOCC4)c23)c1", + "Cc1cn(-c2ccccc2)nc1/C=N/NC(=O)c1ccncc1", + "O=C(NCCc1c[nH]c2ccccc12)c1ccc2nccn2n1", + "NC(=O)c1ccccc1Nc1ccnc(Nc2cccc(O)c2)n1", + "Cn1cccc1-c1noc(CNC(=O)c2ccc3[nH]ccc3c2)n1", + "Nc1c(C(=O)Nc2ccccc2Nc2ccccc2)[nH]c(=O)[nH]c1=O", + "CS(=O)(=O)c1ccc(-c2cnc(NCc3ccco3)n3cnnc23)cc1", + "Cn1cccc1-c1noc(CNC(=O)c2cnn(-c3ccccc3)n2)n1", + "COc1ccc2cc(S(=O)(=O)Nc3cccc(O)c3)ccc2c1", + "COC(=O)c1c(NC(=O)c2ccccc2C(=O)O)sc2c1CCC2", + "O=C(O)CCC(=O)Nc1ccc(Oc2ccc3c(c2)OCO3)cc1", + "O=C(Nc1ccccc1Br)N[C@@H]1CCN(c2ccc(C(F)(F)F)cn2)C1", + "O=C(O)Cn1nnc(-c2cc(N3CCC(Oc4cc(F)ccc4Br)CC3)no2)n1", + "CC(C)Nc1nc(-c2ccc(Br)cc2)nc2ccccc12", + "CCC1=NN(C(=O)c2ccncc2)C(O)(c2ccc(Br)cc2)C1", + "O=c1[nH]n2c(=O)c3c([nH]c2c1Cc1cccc(Br)c1)CCCC3", + "Cc1cc(C)n(Cc2ccc(C(=O)Nc3cccc(Br)c3)o2)n1", + "Cc1c(C(=O)NC[C@@H](O)c2cccc(Br)c2)cnn1-c1ccc(=O)[nH]n1", + "O=C(NCC1(O)CCOc2ccccc21)c1cccc(Br)c1", + "Cc1cc(Cl)ccc1OCCCC(=O)Nc1ccc(F)cc1F", + "COCC(=O)N1CCc2c(NS(=O)(=O)c3cc(F)ccc3Cl)cccc21", + "Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2", + "Cc1ccc(NC(=O)CCc2ccc3nc[nH]c3c2)cc1Cl", + "N#CCCN(Cc1ccccc1)C(=O)Nc1ccc(Cl)cc1", + "O=C(Nc1ccc(Cl)cc1)Nc1ccc(N2CCCC2=O)cc1", + "CNC(=O)C1Cc2ccccc2N1C(=O)Nc1ccccc1Cl", + "CCCCC(=O)Nc1ccc(-c2nc3ncccc3o2)c(Cl)c1", + "CCc1noc(C)c1C(=O)Nc1nc(-c2cccc(Cl)c2)c(C)s1", + "Cn1c(=O)n(C)c2cc(CNc3ccc(Cl)c(C(=O)O)c3)ccc21", + "Cc1cc(Cl)ccc1OCc1nc(-c2ccc(NS(C)(=O)=O)cc2)no1", + "CCc1nc(-n2cccc2)sc1C(=O)NCc1ccccc1Cl", + "O=C(NCc1cccc(Cl)c1)NCc1ccnc(-n2ccnc2)c1", + "O=C(NCCNc1cc(-n2cccc2)ncn1)c1ccccc1Cl", + "Cn1nc(-c2ccccn2)cc1CNC(=O)Nc1ccccc1Cl", + "Cc1cc(NC(=O)c2ccccc2Cl)n(-c2nc(=O)c(C)c(C)[nH]2)n1", + "Cc1c(Cl)cccc1NC(CC(=O)c1ccccc1)C(=O)O", + "CCC(=O)Nc1ccc(C(=O)OCc2ccccc2Cl)cc1", + "O=C(O)[C@@H]1CN(C(=O)Cc2ccsc2)C[C@H]1c1ccc(Cl)cc1", + "O=C(O)C1CCCN(C(=O)c2ccc(-c3ccccc3Cl)o2)C1", + "COc1ccc(S(=O)(=O)NCC(c2ccco2)c2cccs2)cc1Cl", + "Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)c2ccccc2Cl)cc1", + "CCNC(=O)c1ccc(C)c(NC(=O)c2cccc(F)c2F)c1", + "COc1cc(=O)n2c(c1C(=O)Nc1cc(F)cc(F)c1)CCCC2", + "CCCS(=O)(=O)c1nc2ccc(NS(=O)(=O)Cc3cc(F)cc(F)c3)cc2s1", + "CN(C)Cc1noc2ccc(NC(=O)Nc3c(F)cccc3F)cc12", + "Cc1nnnn1-c1cc(NC(=O)NCC(O)c2ccc(F)cc2)ccc1F", + "CNC(=O)c1ccc(NC(=O)C(C)c2ccc(C(F)(F)F)cc2)nc1", + "Cc1nc(N2CC[C@@H](O)C2)ncc1-c1cc(C(F)(F)F)cc2[nH]ncc12", + "O=C1CC(CNC(=O)c2cccc(Nc3nccc(C(F)(F)F)n3)c2)CN1", + "CN1c2ccc(F)cc2N(CCNC(=O)Nc2ccccc2C(F)(F)F)S1(=O)=O", + "CN1C(=O)CC(C(=O)Nc2ccncc2)C1c1ccc(F)cc1", + "Cn1nc(-c2ccc(F)cc2)cc1C(=O)NCCc1ccoc1", + "CCN1C(=O)Cc2cc(NC(=O)Nc3ccc(F)cc3)ccc21", + "O=C(O)c1ncccc1C(=O)N1CCN(c2ccccc2F)CC1", + "COC(=O)C1=C(C)Nc2[nH]c(SC)nc(=O)c2C1c1ccc(F)cc1", + "Cc1cc(C)c(C#N)c(SCCC(=O)Nc2ccc(F)cc2)n1", + "CCc1nc2sc(C(=O)Nc3ccc(F)cc3)c(N)c2cc1C", + "Fc1ccccc1NC(=S)NCCc1c[nH]c2ccccc12", + "O=C(NCCc1ccc(F)cc1)c1ccc2nnc(C3CC3)n2n1", + "O=C(NCCn1ccc(-c2ccccn2)n1)Nc1ccc(F)cc1", + "Cn1nnc(-c2ccc(-c3ccc(N4C[C@H](COP(=O)(O)O)OC4=O)cc3F)cn2)n1", + "CC1(C)CC(=O)c2c(O)cc(=O)n(-c3ccc(F)cc3)c2C1", + "O=C(O)C[C@H](NC(=O)Cc1ccccc1)c1cccc(F)c1", + "O=S(=O)(Nc1ccc2c(c1)OC1(CCCC1)O2)c1ccc(F)cc1", + "Cc1ccc(CC(=O)Nc2cc(-c3ccc(C)s3)no2)cc1", + "O=C(CC1CSc2ccccc2NC1=O)Nc1ccccc1", + "Cc1cc2nc(SCC(=O)c3ccc(O)cc3)[nH]c2cc1C", + "Cc1ccccc1OC(C)C(=O)Nc1nc2ccccc2s1", + "Cc1ccc(S(=O)(=O)Nc2cnc3ccccc3c2)cc1C", + "CCSc1ccc(C(=O)N2CC(=O)Nc3ccccc32)cc1", + "Cc1ccccc1NC(=O)NCc1cc(-c2ccoc2)cs1", + "Cc1cccc(OCCSc2nc(=O)c3ccccc3[nH]2)c1", + "CSc1ccc2nc(NC(=O)CCOc3ccccc3)sc2c1", + "Cc1cccc(-c2ncccc2CNS(=O)(=O)c2cccs2)c1", + "COc1ccc(-c2c(-c3ccc(O)cc3O)n[nH]c2C)cc1", + "Cc1noc(C)c1-c1cc(O)cc(C(O)c2cccnc2)c1", + "Cc1c[nH]c(/C=C2\\C(=O)Nc3ccccc32)c1CCC(=O)O", + "CSc1ncccc1C(=O)NCC(O)(c1ccoc1)c1cccs1", + "O=C(O)CC(NC(=O)c1ccc2c(c1)CCC(=O)N2)c1cccs1", + "Cc1cc(C)c(O)c(NC(=S)NC(=O)c2ccc3c(c2)OCO3)c1", + "CS(=O)(=O)c1nc2ccc(NS(=O)(=O)c3ccc4c(c3)CCC4)cc2s1", + "COc1cc2nc(O)c3c(C)nc(C)c(C(=O)O)c3c2cc1OC", + "CC1Oc2ccc(S(=O)(=O)N3CCOc4ccccc43)cc2NC1=O", + "CCSc1cccc(C(=O)Nc2ccc3nc(C)sc3c2)c1", + "O=c1[nH]c(SCc2ccccc2)nc2sc3c(c12)CCCC3", + "CC1CCc2sc3nc(S)n(-c4ccccc4)c(=O)c3c2C1", + "Cc1ccc(CC(=O)Nc2nc(-c3cccs3)cs2)c(C)c1", + "Cc1ccc(SCC(=O)Nc2ccc3nc(C)sc3c2)cc1", + "Cc1cc(C)cc(C(=O)Nc2ccccc2-c2ncn[nH]2)c1", + "Cc1ccc2c(c1)C(=O)N(C(C)C(=O)Nc1ccnc(C)n1)C2=O", + "COc1ccc(O)c(C(=O)NCc2ccc(-n3ccnc3)nc2)c1", + "COc1cccc2cc(C(=O)NC3CN(c4cnccn4)C3)oc12", + "COCC(=O)Nc1ccc(-n2c(C)nc3ncccc3c2=O)cc1", + "Cc1cc(=O)n(CC(=O)NCc2ccc(-c3ccoc3)nc2)cn1", + "CCOc1ccc(NC(=O)Cc2nnc(-c3ccncc3)o2)cc1", + "O=C(c1ccc(-n2cccc2)cc1)N1CC(N2C(=O)CNC2=O)C1", + "CS(=O)(=O)Cc1ccc(C(=O)Nc2cccc(-c3ncn[nH]3)c2)cc1", + "Cc1nc(NC(CC(N)=O)C(=O)O)c2cc(-c3ccccc3)sc2n1", + "Cc1noc(C)c1C(=O)Nc1cccc(-n2ncc(C(=O)O)c2C)c1", + "O=C(O)CNC(=O)c1c(=O)cc(CCc2ccccc2)n2[nH]cnc12", + "CCn1cccc1-c1noc(CNC(=O)c2ccc3c(c2)OCO3)n1", + "Cn1c(=O)c2c(nc(S(C)(=O)=O)n2C)n(CC#Cc2cccc(O)c2)c1=O", + "O=C(NCc1cccs1)NCc1cccnc1-c1cccnc1", + "O=C(NC(=S)NC1=NN(c2ccccc2)CC1)c1ccccc1", + "Cc1cc(C(=O)Nc2nc3c(C)cccc3s2)nc(C2CC2)n1", + "Cc1ccc(-c2cc(C(=O)N/N=C/c3sccc3C)[nH]n2)cc1", + "C/C(=N\\NC(=O)Cc1cccs1)c1ccc(-n2ccnc2)cc1", + "Cn1cnnc1-c1cncc(NS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)c1", + "CCc1cc2c(NCc3ccc(-n4cncn4)cc3)ncnc2s1", + "CCc1nc(Nc2cnn(Cc3ccccn3)c2)c2ccsc2n1", + "c1cc(Nc2cc(C3CC3)[nH]n2)nc(Nc2ccc3nc[nH]c3c2)n1", + "C=C[C@H](/C=C\\c1ccc(O)cc1)c1ccc(O)cc1", + "O=C(/C=C/c1ccc(O)c(O)c1)OCCc1ccccc1", + "COc1ccc(/C=C/C(=O)c2ccc(O)cc2)c(OC)c1", + "COC(=O)c1cc(O)cc(OC)c1Oc1cc(C)cc(O)c1C(=O)O", + "COC(=O)c1c(O)cc(C)cc1Oc1c(OC)cc(O)cc1C(=O)O", + "COC(=O)c1cc(OC)cc(O)c1Oc1cc(C)cc(O)c1C(=O)O", + "Cc1nn(CC(F)(F)F)cc1Nc1ncc(Br)c(NCc2ccc(S(N)(=O)=O)cc2)n1", + "CCCN1C(=O)c2ccccc2NC1c1ccc(Br)cc1", + "CCCC(=O)Nc1cccc(NC(=O)c2ccccc2Br)c1", + "Cc1nc2nc(NC3CN(c4cnccn4)C3)ccc2c(C)c1Br", + "CC(C)c1ccc(OC(C(=O)O)c2ccccc2)c(Br)c1", + "O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCNCC2)c1O)Nc1cccc(F)c1Cl", + "O=C(Nc1cc(Cl)ccc1Cl)c1c2c(nn1C1CCS(=O)(=O)C1)CCC2", + "O=C(NO)c1ccc(CN2CCCc3cc(Cl)ccc32)cc1", + "C[C@H](NC(=O)CNC(=O)c1cccc(Cl)c1)c1ccccc1", + "O=C(NCC1(O)CCc2ccccc21)Nc1ccccc1Cl", + "CC1(C)CC(=O)C/C(=N\\NC(=O)c2sc3ccccc3c2Cl)C1", + "Cc1csc(-c2cc(S(=O)(=O)NCCc3ccc(Cl)cc3)c(C)s2)n1", + "Cc1ccc(Cl)cc1NC(=O)c1ccnc(OC2CCOC2)c1", + "CC1(C(=O)O)CCCN(C(=O)c2ccc(Cl)c3cccnc23)C1", + "Cc1ccc(N2CC(C(=O)NCc3ccco3)CC2=O)cc1Cl", + "O=C(CN1C(=O)C2C3CCC(C3)C2C1=O)Nc1cccc(Cl)c1", + "O=C1CCCCN1c1ccc(NS(=O)(=O)c2ccccc2Cl)cc1", + "Cc1nn(C)cc1/C=N/NC(=O)c1ccc(Cn2cc(Cl)cn2)cc1", + "CC(C(=O)Nc1cccc(OC(F)F)c1)n1nc2c(cc1=O)CCC2", + "COc1ccc(C(F)(F)C(=O)Nc2ccc3c(c2)N(S(N)(=O)=O)CC3)cc1", + "CN1C(N)=N[C@](C)(c2cc(NC(=O)c3ccc(F)cn3)ccc2F)CS1(=O)=O", + "O=C(NCC1CCCOC1)c1cnc2ccccc2c1C(F)(F)F", + "Cc1ccc(NC(=O)NCC(O)c2ccc(C(F)(F)F)cc2)cc1", + "CC1(C(=O)Nc2nc(-c3cccc(C(F)(F)F)c3)cs2)CCOCC1", + "Cc1cc2ccccc2n1CC(=O)N1CCC(C(=O)O)(C(F)(F)F)C1", + "Cc1c(NC(=O)c2cc(C(F)(F)F)[nH]n2)cccc1C(=O)N1CCOCC1", + "Cc1[nH]nc(C(F)(F)F)c1Cc1sc2c(c1C(=O)O)c(=O)n(C)c(=O)n2C(C)C", + "Fc1ccc(CN2CCC(Nc3ccc(C(F)(F)F)nn3)CC2)cc1F", + "O=C(Nc1ccccc1)N1CCOC(c2ccc(F)cc2)C1", + "O=C(c1cc[nH]c(=O)c1)N1CCC(Cc2ccc(F)cc2)C1", + "C[C@@H](NC(=O)CNC(=O)c1cccc(F)c1)c1ccccc1", + "CC(C(=O)Nc1cnc2c(c1)COCC2)c1cccc(F)c1", + "O=C(Nc1noc2c1CCCC2)C1CC1c1ccc(F)cc1", + "O=C(O)c1ccc(N2CCC(Oc3ccc(F)cc3)CC2)nc1", + "O=C1CC[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H](c2ccccc2)N1", + "Cc1ccc(N2CCC(NS(=O)(=O)c3cccc(F)c3)C2=O)cc1", + "Cc1cc(S(=O)(=O)Nc2ccc(N3CCCC3=O)cc2)ccc1F", + "COC(CNC(=O)Nc1ccc2c(c1)OCO2)c1cccc(F)c1", + "CC1(C)Oc2cc(NS(C)(=O)=O)ccc2N(c2ccc(F)cc2)C1=O", + "COc1ccc(NS(=O)(=O)c2ccccc2F)cc1N1CCCC1=O", + "Cn1cc(-c2cn(C(C(=O)NC3CC3)c3ccc(F)cc3)nn2)cn1", + "CC(C)Cc1cc(-c2nn3c(COc4ccc(F)cc4)nnc3s2)n[nH]1", + "c1ccc2c(c1)CCC[C@H]2Nc1nc2ccccc2[nH]1", + "Cn1cc(C(=O)[C@@H]2CCc3nc[nH]c3C2)c2ccccc21", + "NC(=O)c1ccc(NC(=O)N2CCc3ccccc3C2)cc1", + "NC(=O)c1ccc(NC(=O)C2Cc3ccccc3CN2)cc1", + "O=C(CNC(=O)c1cccs1)NCCc1c[nH]c2ccccc12", + "O=C(NCCCNC(=O)c1cccs1)c1cc2ccccc2[nH]1", + "CCCCOc1cccc(C(=O)Nc2ncnc3sccc23)c1", + "CC1=C(C(=O)Nc2ccccc2)C(c2ccc(C)o2)NC(=S)N1", + "C/C(=N\\NC(=O)c1cccs1)c1cccc(NC(=O)C2CC2)c1", + "CC(C)(C)c1ccc(C(=O)Nc2nnc(-c3ccco3)s2)cc1", + "Cc1cccc(C(=O)NC(=S)NNC(=O)Cc2ccccc2)c1", + "CC(C)c1nnc(NC(=O)COc2ccc3ccccc3c2)s1", + "CC(=O)Nc1cccc(NC(=S)NC(=O)Cc2ccccc2)c1", + "CC1(C)Cc2c(sc3nc(-c4ccccc4)n(N)c(=O)c23)CO1", + "CC(=O)Nc1ccc(C2=NN(C(C)=O)C(c3cccs3)C2)cc1", + "COc1ccc(NC(=O)CC(c2ccsc2)n2cccc2)cn1", + "Cc1ccc(C)c(Oc2ccc(CN3C(=O)CNC3=O)cn2)c1", + "O=C(NCC(C(=O)O)c1ccccc1)c1ccnc(C2CC2)n1", + "Cc1cc(C(=O)N2Cc3ccccc3C[C@H]2C(N)=O)cc(=O)[nH]1", + "Cc1ccc2nc(C)cc(C(=O)NC3CCC(=O)NC3=O)c2c1", + "Cn1c(C(=O)Nc2ccc(C(=O)NC3CC3)cc2)cccc1=O", + "COC(=O)c1cc(-c2c(C)noc2C)cc2[nH]c(C3CC3)nc12", + "O=C(CCc1nc(=O)c2ccccc2[nH]1)NCCc1ccco1", + "O=C(Nc1cnn(C2CCOCC2)c1)c1cc2ccccc2o1", + "Cc1noc(C)c1CC(=O)NCc1cc(-c2ccccc2)on1", + "COc1cc(Nc2ncnc3ccccc23)cc(OC)c1OC", + "CS(=O)(=O)CCC(=O)Nc1ccc(-n2cnc3ccccc32)cc1", + "CS(=O)(=O)CC(=O)NCc1ccc(-n2cnc3ccccc32)cc1", + "CCc1nnc(-c2cccc(S(=O)(=O)NCc3ccccc3)c2)o1", + "CC(c1ccccc1)c1nc(-c2ccc(NS(C)(=O)=O)cc2)no1", + "CCCS(=O)(=O)c1ccccc1C(=O)Nc1nc2ccccc2[nH]1", + "Cc1ccc2c(c1)CCC2NS(=O)(=O)c1cnc2onc(C)c2c1", + "Cc1ccc(CCc2nc(-c3cc4c([nH]c3=O)CCOC4)no2)s1", + "COc1ccc2c(-c3ccc(CNS(N)(=O)=O)cc3)ccnc2c1", + "CCOC(=O)c1c(NC(=O)c2c(C)cnn2C)sc2ccccc12", + "Cc1ccc(C(=O)NNC(=S)NC(=O)COc2ccccc2)cc1", + "Cc1sc(NC(=O)C2CC2)nc1-c1ccc2c(c1)N(C)C(=O)CO2", + "Cc1c(C(=O)N(C)C)sc2[nH]c(=O)n(Cc3ccccc3)c(=O)c12", + "CC(=O)Nc1ccc(S(=O)(=O)n2cnc3cc(C)c(C)cc32)cc1", + "Cn1c(=O)[nH]c2ccc(C(=O)N3CCOC(c4ccco4)C3)cc21", + "O=C(Cn1cnc2c(oc3ccccc32)c1=O)NC1CCOCC1", + "NC(=O)COc1ccc(NC(=O)c2cc(C3CC3)[nH]c(=O)c2)cc1", + "O=C(NCCOCCn1cccn1)c1cc(=O)c2ccccc2o1", + "COc1ccc(CCn2c(=O)[nH]c3cccnc3c2=O)cc1OC", + "Cc1ccc(NC(=O)N/N=C/c2ccc(OCC(=O)O)cc2)cc1", + "COc1cc(NC(=O)c2n[nH]c3ccccc23)cc(OC)c1OC", + "O=C1CCCN1c1ccc(S(=O)(=O)Nc2cnc3c(c2)CCO3)cc1", + "COc1cc(NC(=O)CSc2nnc(-c3ccoc3C)o2)cc(OC)c1", + "Cc1sc(-c2ccn[nH]2)cc1NC(=O)CCc1ccccc1", + "CCc1cc(C(=O)N/N=C/c2c(C)[nH]c3ccccc23)cs1", + "Cc1ccc(NC(=O)CSCc2nc3ccccc3[nH]2)cc1", + "CCC1CCc2c(sc(NC(=O)c3ccncc3)c2C#N)C1", + "O=C(CSCc1nc2ccccc2[nH]1)NCc1ccccc1", + "CC(C)(C)c1cc(C(=O)Nc2nc3ccccc3s2)ccn1", + "CCC(C)c1ccccc1NC(=O)c1ccc2nsnc2c1", + "Cn1nccc1-c1ccc(CCNC(=O)c2ccsc2)cc1", + "CCc1ccc(C(=O)Nc2cc(-c3ccn[nH]3)sc2C)cc1", + "Cc1nc(C)c(C(=O)Nc2nc(-c3ccc(C)c(C)c3)cs2)s1", + "CCNC(=S)Nc1ccc(OCc2nc3ccccc3s2)cc1", + "CC(C)(C)c1ccc(-c2nnc(NC(=O)c3cccs3)s2)cc1", + "Cc1ccc(-c2nc(NC(=O)c3sc(C)nc3C)sc2C)cc1", + "CC1=C(C(=O)Nc2ccccc2C)C(c2cccs2)NC(=S)N1", + "O=C(c1cc(=O)n2[nH]cnc2n1)N1CCC(Cc2ccccc2)C1", + "Cc1cn[nH]c1NC(=O)Nc1ccc(Cn2ccccc2=O)cc1", + "COC(C(=O)Nc1cccc(-c2nnnn2C)c1)c1ccccc1", + "COc1cccc(C(=O)NCCn2ccnc2-c2cnccn2)c1", + "O=C1NC(Cc2c[nH]c3ccccc23)C(=O)NC1Cc1cnc[nH]1", + "Cc1noc(C)c1CN1CC(O)=C(c2nc3ccccc3[nH]2)C1=N", + "Cc1ccc(CNC(=O)Cc2nnc(-c3cnccn3)o2)cc1C", + "COc1cccc(/C=N/NC(=O)C(C)n2nnc3ccccc32)c1", + "CCOC(=O)c1cnn(-c2cc(Nc3ccccc3)ncn2)c1C", + "O=C(Cn1cnc2nc3n(c2c1=O)CCC3)NCc1ccccc1", + "CCOc1cc(C2N=C(N)Nc3nc4ccccc4n32)ccc1O", + "N#Cc1nc(COc2ccccc2)oc1NCCCn1ccnc1", + "COc1ccc(NC(=O)c2ccc3nnc(C4CC4)n3n2)c(C)c1", + "COc1cccc(C(=O)Nc2ccc(C)c(-n3cnnn3)c2)c1OC", + "CCOc1nccn2c(CNC(=O)c3ccc(C(C)=O)cc3)nnc12", + "Cc1nccc(OC2CCN(C(=O)c3cc(-c4ccco4)[nH]n3)C2)n1", + "Cn1cccc1-c1noc(CNC(=O)CNC(=O)c2ccccc2)n1", + "Cc1ccc(NC(=O)NNC(=O)c2ccc(Cn3cccn3)o2)cc1", + "COc1cn(CC(=O)Nc2cccc(-c3ncn[nH]3)c2)c(C)cc1=O", + "Cc1cc(S(N)(=O)=O)cc(NC(=O)c2cccc(-n3ccnn3)c2)c1C", + "Cc1ncc(NC(=O)N(Cc2nc3ccccc3s2)C2CC2)cn1", + "Cc1cccc(NC(=O)CCSc2nnnn2-c2ccccc2)c1", + "CCn1c(SCC(=O)Nc2ccccc2)nnc1-c1cccnc1", + "CCCC(=O)NC(=S)Nc1ccc2nn(-c3ccccc3)nc2c1", + "Cc1ccc(C)c(NC(=O)CSc2ncnc3nc(C)ncc23)c1", + "c1ccc2c(-c3nn4c(C5CCCCC5)nnc4s3)c[nH]c2c1", + "CO[C@@]1(NC(=O)C2SC(=C(C(N)=O)C(=O)O)S2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21", + "O=C(/C=C/c1ccc(O)cc1)NCCc1ccc(O)cc1", + "Cc1ccc(C(=O)NC(Cc2ccccc2)C(=O)O)cc1", + "CC(O)(CNC(=O)Cc1ccsc1)c1cc2ccccc2o1", + "O=C(Cc1cccs1)NCCC(O)c1cc2ccccc2o1", + "CC(=O)Nc1ccc(Sc2ccccc2COC(C)=O)cc1", + "CC(O)(CNC(=O)c1cc2ccccc2o1)Cc1ccsc1", + "CC1CCc2oc3ccc(NS(=O)(=O)c4cccs4)cc3c2C1", + "Cc1cc(C(=O)NCC(O)c2ccc(-c3cccs3)s2)c(C)o1", + "O=C(CC1OCCc2ccccc21)NS(=O)(=O)c1ccccc1", + "CN(C1CCc2ccccc21)S(=O)(=O)c1ccc(C(=O)O)cc1", + "Cc1cc(C(=O)NCC(O)(c2ccoc2)c2cccs2)c(C)o1", + "CC(=O)Nc1ccc(C(=O)CS(=O)(=O)c2ccc(C)cc2)cc1", + "CC(O)(CNS(=O)(=O)c1cccc2ccccc12)c1ccco1", + "CCC(=O)Nc1cc(C(=O)OCC(=O)c2cccs2)ccc1C", + "COc1cccc2c1OCC(NC(=O)c1cc(C)c(C(=O)O)o1)C2", + "O=C(c1nn2c(c1Br)NC(c1cccs1)CC2C(F)(F)F)N1CCCCC1", + "CC(C)n1c(NCc2ccc(Br)cc2)nc2ccccc21", + "COc1cc(Br)cc(CNCc2nc3ccccc3[nH]2)c1OC", + "COc1cc2c(cc1NS(=O)(=O)c1ccc(Br)cc1C)n(C)c(=O)n2C", + "O[C@H]1CC(Cn2ccnc2)C[C@@H]1Nc1nccc2c(Br)cncc12", + "CC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1)C(=O)O", + "Cc1ccc(S(=O)(=O)NNC(=O)CCCOc2ccc(Cl)cc2Cl)cc1", + "CC(=O)Nc1cnn(C2CCN(C(=O)COc3ccc(Cl)cc3Cl)C2)c1", + "CC1(N)CCN(c2cnc3c(-c4cccc(Cl)c4Cl)[nH]nc3n2)CC1", + "C[C@@]1(C2CCCC2)Cc2cc(OCC(=O)O)c(Cl)c(Cl)c2C1=O", + "O=C(NCC1CCN(CC(F)(F)F)C1)c1cc(-c2ccccc2Cl)n[nH]1", + "CN1CCN(c2ncc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cn2)CC1", + "COc1ccc(NC(=O)N2CCN(c3ccncc3Cl)CC2)cc1F", + "C/C(=N\\NC(=O)C(C)Nc1cccc(Cl)c1)c1ccccc1", + "Cc1c(Cl)cccc1NC(=O)CSc1nc(=O)[nH]c2c1CCCC2", + "O=C(NCCc1ccncc1)c1cnc(OC2CCOC2)c(Cl)c1", + "O=C1NC2=C(C(=O)N(CC3CCCO3)C2)C(c2ccccc2Cl)N1", + "Cc1cccc(OCC(=O)NNC(=O)Nc2cccc(Cl)c2)c1C", + "CC(C)N(Cc1ccccn1)S(=O)(=O)c1cc2c(cc1Cl)NC(=O)CO2", + "CCn1nnnc1NCc1cc(Cl)ccc1OCc1ccccc1", + "O=C(Nc1cn[nH]c1-c1ccccn1)c1nn(C2CCNCC2)cc1Cl", + "CCOc1ccc(CNCc2ccc(C(=O)O)cc2)cc1Cl", + "N#Cc1cc(F)c(N2CCC([C@@H]3CC[C@H](C(=O)O)O3)CC2)c(F)c1", + "CN(C)C(=O)Cc1ccc(NS(=O)(=O)Cc2cc(F)cc(F)c2)cc1", + "O=C(C1NCc2[nH]ncc21)N1CCC(c2cccc(F)c2F)CC1", + "O=C(Nc1cnc(N2CCCCCC2)nc1)c1cc(F)ccc1F", + "Cc1ccc(N2CCCC(C(=O)Nc3ccc(F)cc3F)C2)nn1", + "O=C(NO)c1cnc(NC2(c3ccccc3)CCC(F)(F)CC2)nc1", + "CC(=O)Nc1cnn(C2CCN(C(=O)Cc3ccc(F)cc3F)C2)c1", + "Cc1noc(C2CCCN(C(=O)CNC(=O)c3ccc(F)c(F)c3)C2)n1", + "CO[C@H]1C[C@@H](C(N)=O)N(CC(=O)Nc2nc(-c3ccc(F)c(F)c3)cs2)C1", + "Cc1ccccc1C(=O)NCCn1nc(C(F)(F)F)cc1C1CC1", + "CC(NC(=O)Cn1nc(C(F)(F)F)cc1C1CC1)c1ccccc1", + "O=C(NCCN1CCN(C(=O)C(F)(F)F)CC1)c1nc(=O)c2ccccc2[nH]1", + "O=C(NCCC(CCO)c1ccsc1)c1cccc(C(F)(F)F)c1", + "O=C(NCC(F)(F)F)C1CCN(Cc2noc(-c3ccc(F)cc3)n2)CC1", + "NC(=O)C1(NC(=O)c2cnc3ccc(F)cc3c2)CCCCC1", + "CCN(CC(=O)Nc1ccc(F)c(C(N)=O)c1)c1ccccc1", + "COc1ccccc1NC(C)C(=O)N/N=C/c1ccc(F)cc1", + "CCCn1cnc2cc(CNS(=O)(=O)c3ccc(F)cc3)ccc21", + "Cc1nn(CCNS(=O)(=O)c2ccccc2F)c(C)c1-c1cccs1", + "Cc1cc(NC(=O)C2CCN(C(=O)c3ccccc3F)CC2)no1", + "O=C(c1cc2cc(F)ccc2[nH]1)N1CCCC(Cn2ccnn2)C1", + "Cn1cc(C(=O)NC2CCN(c3nc4c(F)cccc4o3)CC2)cn1", + "O=C(Cc1ccc(F)cc1)NCC(O)(c1ccco1)C1CC1", + "Cc1cc(F)ccc1S(=O)(=O)NCC1(O)Cc2ccccc2C1", + "CC(C)(C)c1ccc(-c2nc3ccccc3[nH]2)cc1", + "Cc1cccc(-c2cncc(C(=O)NC3CCOC3)c2)c1", + "C[C@]1(c2ccccc2)C[C@H]1C(=O)NCc1cncc(O)c1", + "COc1ccc(NC(=O)C(c2ccccc2)C2CC2)cn1", + "CC(C)c1ccc(/C=N\\NC(=O)c2ccc(O)cc2)cc1", + "CCc1ccccc1NS(=O)(=O)c1cc(-c2nc(C)cs2)sc1C", + "Cc1cc(C)cc(NS(=O)(=O)c2cc(-c3nc(C)cs3)sc2C)c1", + "CC(C)c1csc(-c2csc(S(=O)(=O)NCc3ccccc3)c2)n1", + "CC(=O)Nc1ccc(NC(=O)COCc2ccccc2)cc1", + "COCC(NC(=O)c1cc2cccc(C)c2[nH]1)c1ccco1", + "O=C(O)C1CCCCC1C(=O)Nc1cnc2ccccc2c1", + "CC1(C)CC(NC(=O)c2cc[nH]c(=O)c2)c2ccccc2O1", + "O=C(O)c1cccc2c1OCCN(CCc1cccnc1)C2", + "COc1ccc(CCNc2nc3c(S(C)(=O)=O)cccc3s2)cc1", + "Cn1c(C(=O)N2CCCC(C(=O)O)C2)cc(=O)c2ccccc21", + "CC(C)(NC(=O)c1cccc(OCc2cccnc2)c1)C(=O)O", + "O=C(NO)c1ccc(CC(=O)N(CCO)c2ccccc2)cc1", + "CCc1c(C(=O)OC)ncc2[nH]c3cc(OC)c(OC)cc3c12", + "Cc1ccc(OCC(=O)NNC(=O)COc2ccccc2)cc1", + "COc1c[nH]c(C(=O)N2CCOC(c3ccccc3)C2)cc1=O", + "CCS(=O)(=O)c1c[nH]c(=O)c(C(=O)N2CCCc3ccccc32)c1", + "O=C(O)Cc1cccc(C(=O)Nc2ncc(CC3CCCO3)s2)c1", + "O=C(O)c1cncc(S(=O)(=O)N2CCC(Cc3ccccc3)C2)c1", + "CC1CN(S(=O)(=O)c2ccc3c4c(cccc24)C(=O)N3)CC(C)O1", + "CC(=O)Nc1cccc(NC(=O)CS(=O)(=O)Cc2ccccc2)c1", + "COC(=O)C1C/C(=N\\NS(=O)(=O)c2ccc(C)cc2)c2sccc2C1", + "CC(=O)Nc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1", + "CCS(=O)(=O)c1nc2ccc(NS(=O)(=O)c3cc(OC)ccc3OC)cc2s1", + "CSc1nc(=O)c2c([nH]1)-c1ccccc1CC21CCCC1", + "O=C(Cn1ccc2ccccc21)NC1CCn2ccnc2C1", + "CC(CNC(=O)Nc1ccc2[nH]ncc2c1)c1ccccc1", + "O=C(Nc1cnn(CC2CCCO2)c1)c1ccc2[nH]ccc2c1", + "Cc1cc2cc(CNC(=O)c3cnn4c3OCCC4)ccc2[nH]1", + "CCOc1ccc(C2C3=C(CCCC3=O)Nc3ncnn32)cc1", + "Cc1ccc(=O)n(CC(=O)NCCc2c[nH]c3ccccc23)n1", + "CCOc1ncccc1CN(C)C(=O)c1ccc2nc[nH]c2c1", + "Cn1cccc1CNC(=O)CCc1nc(=O)c2ccccc2[nH]1", + "COc1ccccc1C(CNc1ncnc2cnccc12)OC", + "Cc1onc(-c2ccccc2)c1C(=O)NCCCn1ccnc1", + "CCCC(=O)Nc1ccc(C(=O)NN=Cc2cccnc2)cc1", + "COC(=O)C(C#N)c1nc2ccccc2nc1N1CCCCC1", + "Cc1cc(C(=O)NCc2cc(-c3ccncc3)nn2C)c(C)o1", + "COc1ccc(-c2[nH]ncc2C(=O)NCCn2cccc2)cc1", + "CC(=O)Nc1ccc2nc(NC(=O)CCCn3cccc3)sc2c1", + "COc1ccccc1NC(=O)NCC(c1cccs1)n1cccn1", + "CCc1cc(C(=O)N2CCOCC2)nc2cc(-c3cccs3)nn12", + "CCCc1cc(=O)nc(SCC(=O)Nc2sc3c(c2C#N)CCC3)[nH]1", + "O=C1NC(=O)C2(CCCCC2NC(=O)c2cc3ccccc3[nH]2)N1", + "NC(=O)c1ccn(-c2ccc(NC(=O)C3CC4CCC3O4)cc2)n1", + "CN(C)CCN1C(=O)c2cccc3cc(NC(N)=O)cc(c23)C1=O", + "O=C(CCC(=O)Nc1ccccc1)NNC(=O)Nc1ccccc1", + "CCOC(=O)CCc1c(C)nc2nc(-c3ccccc3)[nH]n2c1=O", + "COc1ccccc1N1CCN(CC(=O)Nc2cccnc2)C1=O", + "Cc1cc(C(=O)O)nc(N2CCCC(C(=O)c3ccccn3)C2)n1", + "COc1cc(-c2nnn(-c3ccccc3)c2N)cc(OC)c1OC", + "CC(=O)c1ccc(NC(=O)c2cc(N3CCOCC3)ncn2)cc1", + "CCc1nnc(NC(=O)c2ccc3c(c2)C(=O)N(C(C)(C)C)C3=O)s1", + "CCc1ccccc1S(=O)(=O)N1CCc2nc3cc[nH]n3c(=O)c2C1", + "O=S(=O)(NC1(c2nc(-c3cccnc3)no2)CCCCC1)c1cccs1", + "O=C(c1ccoc1)N1CCN(C(=O)c2cc(=O)[nH]c(C3CC3)n2)CC1", + "Nc1ncnc2c1ccn2[C@@H]1O[C@H]([C@H](O)c2ccccc2)[C@@H](O)[C@H]1O", + "CCOc1ccc(NC(=O)Cn2c(C)nc3onc(C)c3c2=O)cc1", + "Cc1cc(=O)c(OCC(=O)Nc2ccc3nc(CO)[nH]c3c2)cn1C", + "CCOc1ccc(CNC(=O)Cn2cnc3onc(C)c3c2=O)cc1", + "CC(=O)c1sc(Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)nc1C", + "Cc1nc2sccn2c1C(=O)N/N=C/c1ccc(C(C)C)cc1", + "O=C(NC1CCN(c2nccs2)CC1)c1ccc2cc[nH]c2c1", + "CC(C)c1ccc(-c2csc(NC(=O)c3ccnn3C)n2)cc1", + "Cc1sc(-c2ccn[nH]2)cc1NC(=O)c1cccc(N(C)C)c1", + "Cc1ccccc1-c1nc(C)c(CNC(=O)Cn2cccn2)s1", + "c1ccc(N2CC3CN(c4ncnc5nc[nH]c45)CC3C2)cc1", + "O=c1[nH]nc(C2C(C3CC3)CCN2c2ncnc3ccccc23)[nH]1", + "OCCn1cc(Nc2nc(-c3cccnc3)nc3c2CCC3)cn1", + "Cc1ccnc2ccc(C(=O)NC3(c4nn[nH]n4)CCCC3)cc12", + "CC(C)c1ncncc1C(=O)Nc1cccc(-c2nncn2C)c1", + "Cc1cc(Nc2ccc(C(N)=O)cc2)nc(-n2nc(C)cc2C)n1", + "Nc1ncnc2c1ncn2CCC(=O)NC1COc2ccccc2C1", + "Cc1nc2ccc(NC(=O)c3cc(N4CCOCC4)ncn3)cc2[nH]1", + "O=C(CCc1nc(=O)c2ccccc2[nH]1)Nc1n[nH]c(C2CCC2)n1", + "CC1CCCN(c2nc3nonc3nc2Nc2ccc3c(c2)OCO3)C1", + "Cc1cc(=O)c(OCC(=O)Nc2ccccc2-c2nnn(C)n2)cn1C", + "N#Cc1ccc(N2CCN(C(=O)Nc3nc(C4CC4)cs3)CC2)nc1", + "c1ccc2[nH]c(-c3nn4c(CN5CCCCC5)nnc4s3)cc2c1", + "Cc1cc(N2CCN(c3ncnc4cc[nH]c34)CC2)n2nccc2n1", + "Cc1cc(C)n2nc(SCc3nnc(SCc4ccccc4)n3N)nc2n1", + "CC(C)c1c(O)cc(/C=C/c2ccccc2)cc1O", + "COc1cccc(OC)c1CCC(=O)c1ccc(O)cc1", + "COc1cc(OC)cc(C(C)C(=O)c2ccc(O)cc2O)c1", + "Cc1cc(O)c(Cc2c(O)cc(C)c(C=O)c2O)c(O)c1C", + "O=c1cc(CCc2ccccc2)oc2c1[C@H](O)[C@@H](O)[C@@H](O)[C@@H]2O", + "CCCC1CCc2c(sc(NC(=O)c3ccc(Br)o3)c2C(N)=O)C1", + "NC(=O)NCCC[C@@H](NC(=O)Cc1csc(-c2cccc(Br)c2)n1)C(=O)O", + "CC(C(=O)NCc1ccc(Cl)cc1Cl)N1C(=O)NC2(CCCC2)C1=O", + "O=c1c(Cl)c(Cl)cnn1-c1ccc(S(=O)(=O)NC2CCC(CO)CC2)cc1", + "CS(=O)(=O)N1CCC(NC(=O)c2[nH]ncc2NC(=O)c2c(Cl)cccc2Cl)CC1", + "Cc1nn(C)c2nc(NNC(=O)Nc3cc(Cl)nc(Cl)c3)cc(C(C)C)c12", + "COc1ccc(S(=O)(=O)NCCSCc2ccc(Cl)cc2Cl)cc1OC", + "Cc1[nH]c(-c2ccc(Cl)cc2)cc1C(=O)NC1CCCC1", + "COC(=O)c1c(NC2CCCCC2)c2cccc(Cl)c2[nH]c1=O", + "CC12CCC(C(=O)N(NC(=O)c3ccccc3Cl)C1=O)C2(C)C", + "COCC(C)Oc1ccc(Cl)cc1S(=O)(=O)NC(=O)c1ccnc(C)c1", + "COc1ccc(S(=O)(=O)Nc2ccc(Cl)c(N3CCCS3(=O)=O)c2)cc1C", + "Cc1nccc(N[C@@H]2COCC[C@@H]2NC(=O)c2ccc(Cl)cc2)n1", + "COc1cc(NC(=O)N2CCN(c3ccncc3)CC2)ccc1Cl", + "CC(=O)N1CCC(NC(=O)CCn2cc(Cl)cn2)c2ccccc21", + "CCN1CCc2c(sc(NC(=O)Nc3ccc(Cl)cc3)c2C(N)=O)C1", + "CC1CCC2(CC1)C(Nc1cccc(Cl)c1)=NC(=S)N2CC#N", + "CC(C)(C)C(=O)Nc1nc(CC(=O)NCc2c(F)cccc2F)cs1", + "Cc1nn(C)c(C)c1C(=O)N(CCC(=O)O)Cc1ccc(F)c(F)c1", + "C=CCC(F)(F)C(=O)N1CCN(c2cc(-c3cccnc3)[nH]n2)CC1", + "Cc1nc(NC(=O)NCCc2nnn(CCF)n2)sc1-c1ccc(S(C)(=O)=O)c(F)c1", + "O=C(Nc1ccc(F)c(F)c1F)NC12CC3CC(CC(C3)C1)C2", + "O=C(O)CC1CCCN(C(=O)c2cc(C3CC3)nc(C(F)(F)F)c2)C1", + "Cc1sc(-c2cc(C(F)(F)F)on2)cc1S(=O)(=O)NCCC1=CCCCC1", + "Cn1nc(-c2cccnc2)cc1C(=O)NC1(C(F)(F)F)CCCCC1", + "CN1CC=C(CNC(=O)c2ccc3c(c2)[nH]c(=O)n3CC(F)(F)F)CC1", + "C[C@H]1Cc2c(C(=O)NCCOc3ncccc3C(F)(F)F)n[nH]c2[C@@H](C)O1", + "O=C(CCn1ccnn1)NC1(c2cccc(OC(F)(F)F)c2)CCOCC1", + "CN1C(=O)NC2(CCN(CC(=O)Nc3ccccc3C(F)(F)F)CC2)C1=O", + "CC[C@@H]1CN(C(=O)NCC(F)(F)F)C[C@@H]1c1cnc2cnc3[nH]ccc3n12", + "CC(=O)N1CCN(C(=O)Nc2ccn(-c3ncccc3C(F)(F)F)n2)C(C)C1", + "CN1CCN(c2cc(NC(=O)Nc3ccc(OC(F)(F)F)cc3)ncn2)CC1", + "O=C(NCc1ccc(F)cc1)NCC(O)Cc1ccccc1", + "CCC1(C)COCCN1C(=O)c1cc(=O)[nH]c2ccc(F)cc12", + "Cc1c(CNC(=O)C2CCN(C)C(=O)C2)oc2ccc(F)cc12", + "CCOc1cn(C)c(C(=O)NCCc2ccc(F)cc2)cc1=O", + "COc1cccc(C(=O)NCCS(=O)(=O)NCc2ccc(F)cc2)c1", + "O=C(CCC1CCCC1)Nc1nc(-c2ccc(F)cc2)cs1", + "Cc1ccc(C)c(NC(=S)NCCc2ccc(F)cc2)c1", + "O=C(NCc1ccc(F)cc1)N1CCn2nc(C3CC3)cc2C1", + "O=C(NO)c1cnc(NC2(c3cccc(F)c3)CCCCC2)nc1", + "NC(=O)Nc1cc(-c2cccc(F)c2)sc1C(=O)N[C@H]1CCCNC1", + "Cc1c(NC(=O)N2CC(=O)N(C)C(C)C2)noc1-c1ccccc1F", + "CC(C)(C(=O)O)C(=O)N1CCn2c(Cc3ccccc3F)nnc2C1", + "CC1CN(c2cccc(F)c2)CCN1C(=O)c1cn(C)c(=O)[nH]c1=O", + "Cn1ncc(NC(=O)COc2ccc(F)cc2)c(N2CCOCC2)c1=O", + "NC(=O)NCCC[C@@H](NC(=O)Cc1csc(-c2ccccc2F)n1)C(=O)O", + "Cn1c(N2CCCCS2(=O)=O)nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O", + "O=C(Nc1ccc(SCCN2CCCC2)nn1)c1cccc(F)c1", + "CCCCOC(=O)c1ccc(NC(=S)NC(=O)c2c(I)cnn2C)cc1", + "O=C(NC(c1ccccc1)C1CC1)c1cc(C2CC2)[nH]n1", + "O=C(Nc1ccncc1)N1CCCCC1c1ccccc1", + "O=C(Nc1ccncc1)N1CCC(Cc2ccccc2)C1", + "Cc1ncc(NC(=O)C2(Cc3ccccc3)CCC2)cn1", + "Cc1ccc(N(CC2=NCCN2)c2cccc(O)c2)cc1", + "Cc1ccc(-c2cccnc2)cc1NC(=O)N1CCOCC1", + "CC(C)C(=O)Nc1cc(C(=O)NCc2ccccc2)ccn1", + "Cn1cc(C(N)=O)cc1C(=O)NC[C@@H]1C[C@H]1c1ccccc1", + "O=C(NCC(=O)N1CCCC1)Nc1ccc2ccccc2c1", + "CNCc1ccc(NC(=O)c2c[nH]c3c2C(=O)CCC3)cc1", + "O=C(Cc1cn2c(n1)CCCC2)NCc1ccc(C(=O)O)cc1", + "CCn1ccc(CC(=O)NC2CC(C(=O)O)c3ccccc32)n1", + "CC1CCN(C(=O)CNC(=O)c2c[nH]c3ccccc3c2=O)C1", + "O=C(O)[C@@H]1CCCN(C(=O)c2cnn(Cc3ccccc3)c2)C1", + "Cn1nc(C(=O)O)cc1C(=O)N1CCC(Cc2ccccc2)C1", + "Cc1n[nH]c(C)c1CC(=O)N1Cc2ccccc2C(C(=O)O)C1", + "COc1cccc(N2CCN(C(=O)c3cccc(=O)[nH]3)CC2)c1", + "CCOC(=O)c1cnn2ccc(NC(=O)C3CC=CCC3)cc12", + "CCN1C(=O)C(O)(CC(=O)c2c(C)n[nH]c2C)c2ccccc21", + "O=C(COc1ccc2c(c1)NC(=O)CC2)NCCn1cccc1", + "O=C(NCC(O)c1ccccn1)c1ccnc(OCC2CC2)c1", + "COc1ccc(-c2cc(N3CCCC(C(=O)O)C3)ncn2)cc1", + "CC(=NNC(=O)CCC(=O)NCc1ccccc1)c1ccco1", + "Cc1ncn(CC(=O)NCC2COc3ccccc32)c(=O)c1C", + "CCOc1ccc(C=NNC(=O)c2ccc(C)nc2)cc1OC", + "CCOc1ccccc1/C=N/NC(=O)Nc1ccc(OC)cc1", + "COc1cc(NC(=O)c2cccnc2)ccc1NC(=O)C(C)C", + "Cc1ccc(NC(=O)CCC(=O)N/N=C/c2ccco2)c(C)c1", + "COc1cc2cc(C(=O)NCCn3cccc3)[nH]c2cc1OC", + "Cc1nc2c([nH]1)CC(C(=O)NCc1ccc3c(c1)OCO3)CC2", + "COc1cccc(C(=O)NCCCNC(=O)c2ccncc2)c1", + "CCc1ccc(N2CC(C(=O)Nc3cc(C)on3)CC2=O)cc1", + "Cc1ccc(CC(=O)Nc2cccc(N3CCCS3(=O)=O)c2)cn1", + "O=C(Nc1cccnc1)c1cccc(S(=O)(=O)N2CCCCC2)c1", + "CN(Cc1cccnc1)S(=O)(=O)c1ccc2c(c1)CCCC(=O)N2", + "CC1(c2ccccc2)CN(C(=O)Nc2ccc(S(C)(=O)=O)cn2)C1", + "COc1ccc2nc([S+]([O-])Cc3ncc(C)c(OC)c3C)[nH]c2c1", + "Cc1cccc(CS(=O)(=O)NCc2ccc(-c3ccnn3C)o2)c1", + "Cc1cccc(CS(=O)(=O)NCC(c2ccco2)n2cccn2)c1", + "Cc1ccc(NC(=O)CCC(=O)NNC(=O)c2cccs2)cc1C", + "Cc1ccc(S(=O)(=O)NCCn2cc(-c3ccco3)cn2)cc1C", + "CCOc1ccc(NC(=O)CSc2nc(=O)c3c([nH]2)CCC3)cc1", + "CCC(CC)C(=O)Nc1nc(-c2ccc3c(c2)NC(=O)CO3)cs1", + "Cc1cc2c(cc1NC(=O)Cc1ccccc1)N(C)S(=O)(=O)N2C", + "CCN1CCc2nc(NC(=O)c3ccc(C(=O)OC)cc3)sc2C1", + "CCOC(=O)CCCSc1ccc(NC(=O)c2ccccc2)nn1", + "Cc1ccc(S(=O)(=O)Nc2ccc3onc(CN(C)C)c3c2)cc1", + "CC(C(=O)Nc1ccc2c(c1)N(C)S(=O)(=O)N2C)c1ccccc1", + "CCCCC(=O)NC(=S)Nc1cccc(NC(=O)c2ccco2)c1", + "O=C(O)CCN(C(=O)c1nccc2cccnc12)C1CCOCC1", + "Cc1nn(C)c(C)c1C(=O)N1CCOc2ccccc2C1C(=O)O", + "Cc1ccc(NC(=O)CCC(=O)NNC(=O)c2ccco2)c(C)c1", + "Cc1cc(=O)oc2cc(NC(=O)[C@@H]3CCCN3C(=O)CN)ccc12", + "CCOC(=O)c1c(N)[nH]c2cc(-c3c(C)noc3C)c(OC)cc12", + "COc1ccc(NC(=O)CCC(=O)N/N=C/c2ccc(C)o2)cc1", + "COc1cccc(N2CC(NC(=O)NCc3ccco3)CC2=O)c1", + "COC(=O)c1ccc(C(=O)Nc2cnn(C3CCOCC3)c2)cc1", + "COc1cc(C(=O)N/N=C(\\C)c2cccnc2)cc(OC)c1OC", + "O=C(Nc1cnn(CC2CCOCC2)c1)c1ccc2c(c1)OCO2", + "CC1(c2cccc(C(=O)N3CC4COCC(C3)O4)c2)NC(=O)NC1=O", + "COc1ccc2[nH]cc(CCN3C(=O)N[C@@H](CCC(=O)O)C3=O)c2c1", + "COc1cc(OC)c(OC)cc1/C=N/NC(=O)c1ccc(=O)n(C)c1", + "COc1ccc(S(C)(=O)=O)cc1S(=O)(=O)Nc1ccc2c(c1)CN(C)C(=O)N2", + "COc1ccc(/C(C)=N/NC(=S)Nc2cccc(C)c2)cc1", + "CC1=NOC(CNc2nc(-c3cccnc3)nc3c2CCC3)C1", + "Cc1c(NC(=O)c2cc(C#N)cc(N(C)C)c2)n[nH]c1C1CC1", + "c1ccc(Oc2nc(NC3CCCCC3)c3[nH]cnc3n2)cc1", + "Cc1cccc(CC(=O)NCCCc2cnc3ncnn3c2)c1", + "Cc1cccc(-c2nc3nc(CN4CCCC4)cc(=O)n3[nH]2)c1", + "Cc1cc(C)n(CCC(=O)N/N=C/c2c[nH]c3ccccc23)n1", + "Cc1[nH]c2ccccc2c1/C=N/NC(=O)c1cc(C(C)C)[nH]n1", + "Cc1ccc(C)n1CC(=O)Nc1ccc(Cn2cncn2)cc1", + "CCc1nc2c(NC(=O)NCCc3ccccc3)cccn2n1", + "COc1cccc(CCNc2cc(-n3ccnc3C)ncn2)c1", + "CCc1nn(C)c2n[nH]c(NC(=O)C3CCc4cccc(O)c43)c12", + "Cc1nc(NCC2(O)CCOC2)c2cnn(-c3ccccc3)c2n1", + "O=C(Cc1ccc2cn[nH]c2c1)Nc1cc(C2CCOCC2)[nH]n1", + "NC(=O)c1ccc(N2CCCCC2)c(NC(=O)c2ccnnc2)c1", + "NCCNc1ccc(NCCN)c2c1C(=O)c1ccncc1C2=O", + "CC(C)n1nnc2ccc(NC(=O)CCn3cccc3)cc2c1=O", + "Cc1cc(-c2nnc(NC(=O)Cc3ccc(C)c(C)c3)o2)n(C)n1", + "CCOc1cccc(CNc2nn[nH]n2)c1OCc1ccccc1", + "CC1=C(C(=O)Nc2ccccc2)C(c2cn(C)nc2C)NC(=O)N1", + "COCc1nc(NC(=O)CC(c2ccccc2)n2cccc2)n[nH]1", + "Cn1c(=O)c2[nH]c(CN3CCc4ccccc4C3)nc2n(C)c1=O", + "CC(C)(C)c1cc(NC(=O)c2ccc3nc(C4CC4)cn3n2)on1", + "COc1cccc(CNC(=O)CCNc2cnc3cnccn23)c1", + "Cc1n[nH]c(C)c1CNC(=O)CCc1nc(=O)c2ccccc2[nH]1", + "COc1ccc(NC(=O)CCNc2cnc3cnccn23)c(C)c1", + "CC1=C(C(N)=O)C(c2ccc3c(c2)OCO3)n2nc(CCCO)nc2N1", + "OC[C@H]1O[C@@H](n2cnc3c(NCc4ccc(O)cc4)ncnc32)[C@H](O)[C@@H]1O", + "Cc1ccc(NC(=O)C(C)Sc2nc3nc(C)cc(C)n3n2)cc1", + "Cc1cc(-c2cccnc2)nn1CCNC(=O)NCc1cccs1", + "c1cnc2ncnc(NCC(c3ccsc3)N3CCOCC3)c2c1", + "Cc1nnc(N2CC(NC(=O)Cc3cn(C)c4ccccc34)C2)s1", + "CCn1nnnc1-c1cccc(NC(=O)c2cnc3n2CCCC3)c1", + "Cc1ccc(NC(=O)NCCNc2ccc(-n3cccn3)nn2)cc1", + "CC12CCC(=O)N1c1ccccc1C(=O)N2CC(=O)NCCn1ncnn1", + "NC(N)=NCCC[C@H](NC(=O)c1sccc1NS(=O)(=O)c1cccc2nsnc12)C(=O)O", + "Cc1ccc(S(=O)(=O)CCCC(=O)Nc2ccccc2)cc1", + "CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)cc1", + "CCOc1ccc(S(=O)(=O)N(C)Cc2ccccc2)cc1C(=O)O", + "CC(O)(CNS(=O)(=O)Cc1ccccc1)c1ccc2c(c1)OCO2", + "CCOC(=O)c1sc(NC(=O)c2c(OC)cccc2OC)cc1C", + "CCOCCOC(=O)C1=C(C)NC2(O)c3ccccc3C(=O)C12O", + "COc1ccc(OC)c(S(=O)(=O)NC(Cc2ccccc2)C(=O)O)c1", + "Cc1oc(=O)oc1COC(=O)C1=C([C@H]2CCCO2)S[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12", + "Cc1oc(=O)oc1COC(=O)C1=C([C@H]2CCCO2)S[C@H]2[C@H]([C@H](C)O)C(=O)N12", + "O=C(N[C@@H](Cc1coc2ccccc12)B(O)O)[C@@H]1C[C@H]2CC[C@@H]1O2", + "C[C@H](NC(=O)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1)c1cccs1", + "CN(C)Cc1nc(C(C)(C)NC(=O)c2cc3ccc(Br)cc3[nH]2)no1", + "NC(=O)C1(NC(=O)Cn2ccc3ccc(Cl)cc32)CCCCC1", + "O=C(NCC(c1cccs1)N1CCOCC1)Nc1cccc(Cl)c1", + "Cc1ccc(NC(=O)Cc2csc(NC(=O)C(C)(C)C)n2)cc1Cl", + "O=C(O)C1(C(=O)N2CCC(Nc3ncccc3Cl)CC2)CC=CC1", + "COCCn1cc([C@@H]2OCC[C@H]2NC(=O)c2ccc(Cl)cc2)cn1", + "O=C(COc1ccc(Cl)cc1)Nc1cnn(CC2CCOCC2)c1", + "COc1ccc(C(NC(=O)CC2=CCCCC2)C(=O)O)cc1Cl", + "CC(C)(Oc1ccc(Cl)cc1)C(=O)NCCC(O)c1ccco1", + "CC1(C)CCC(NC(=O)c2cc3c(F)cc(F)cc3[nH]2)CC1", + "NC(=O)c1cccc2c1CCCN2C(=O)C1CCC(F)(F)CC1", + "CC(C)N1C(=O)CC[C@H]1C(=O)NC1(c2c(F)cccc2F)COC1", + "NC(=O)C1(O)CCN(C(=O)C2(c3ccc(F)cc3F)CCC2)CC1", + "Cn1ncc(NC(=O)N2CC(C)(C)C2c2ccccc2)c1C(F)F", + "CC(C(=O)Nc1ccc(F)c(F)c1)N1CCCC(n2cccn2)C1", + "CC(NC(=O)N1CCC2(CC1)NC(=O)N(C)C2=O)c1cccc(F)c1F", + "Cc1sc(NC(=O)Cn2nc(C(F)(F)F)cc2C)c(C(=O)OC(C)C)c1C", + "CN(C)c1nc(N2CCOCC2)ncc1NS(=O)(=O)c1cccc(C(F)(F)F)c1", + "O=C(O)CC1CCCN(C(=O)CCc2ccccc2C(F)(F)F)C1", + "O=C(NCC1CCCCN1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F", + "Cc1cc(C(=O)Nc2cc(C3CCOCC3)[nH]n2)cc(C)c1F", + "Cc1noc(C2(NC(=O)Cc3ccc(F)cc3)CCCCC2)n1", + "Cc1noc([C@H]2C[C@H](CNC(=O)Cc3ccc(F)cc3)[C@H](O)C2)n1", + "CCc1c(C(=O)NCC(C)CC(=O)O)cnn1-c1ccc(F)cc1", + "COc1cccc(S(=O)(=O)NC2CCC(Oc3ncc(F)cn3)CC2)c1", + "CNc1snc(C)c1C(=O)N1CCC(Cc2ccc(F)cc2)C1", + "O=C(NCC1(Cc2ccc(F)cc2)CC1)N1CCn2ncnc2C1", + "Cc1nc2n(n1)CCN(C(=O)NC1CCCOc3cc(F)ccc31)C2", + "CC(=O)N1C[C@H](O)C[C@@H]1C(=O)Nc1nnn(Cc2ccccc2F)c1C", + "CC1(C(=O)N2CCc3cc(F)c(C(=O)O)cc3C2)CCCOC1", + "CCOc1ccc(S(=O)(=O)NCC(O)(c2ccco2)C2CC2)cc1F", + "Cc1ccncc1NC(=O)CC(C)(C)c1ccccc1", + "O=C(NCC1(CO)CCCC1)c1ccnc2ccccc12", + "CC(C)(C)C(NC(=O)c1cccc(=O)[nH]1)c1ccccc1", + "CN1[C@@H]2CC[C@H]1CC(OC(=O)c1c[nH]c3ccccc13)C2", + "C[C@H]1CN(C(=O)CCc2c[nH]c3ccccc23)C[C@@H]1C(=O)O", + "COC1CCC(C(=O)O)(n2cc(-c3ccccc3)cn2)CC1", + "O=C(Nc1ccc2c(c1)N(C(=O)C1CCCO1)CC2)C1CC1", + "CCCCc1ccc(OCC(=O)N/N=C/c2ccco2)cc1", + "CCOCCOc1ccccc1NC(=O)Nc1ccccc1", + "Cc1[nH]ccc(=O)c1OCC(=O)Nc1ccc(C(C)C)cc1", + "Cc1ccc(C(=O)NCCCNC(=O)c2ccco2)cc1C", + "CCCOc1ccc(CNC(=O)c2cccnc2)cc1OC", + "CCOc1cn(C)c(C(=O)Nc2ccccc2CC)cc1=O", + "Cc1occc1C(=O)NNC(=O)c1ccc(C(C)(C)C)cc1", + "COc1ccc2nccc(C(=O)NCC3CCOCC3)c2c1", + "Cc1nc(C2CCCOC2)sc1C(=O)NCc1cccc(O)c1", + "Cc1[nH]c(=O)c(C(=O)NC(C)C[S+](C)[O-])cc1-c1ccccc1", + "COc1ccc(OCC(=O)Nc2nc3c(s2)CC(C)CC3)cc1", + "CSCCC(NC(=O)c1ccccc1)C(=O)NCc1ccco1", + "CC(C)C[C@H](NC(=O)Cc1csc(-c2ccccc2)n1)C(=O)O", + "Cc1csc(C(=O)NCC2CCN(C(=O)c3ccoc3)CC2)c1", + "CCCCC(=O)Nc1ccc(NC(=O)c2cccs2)cc1OC", + "CCC(C)NC(=O)c1ccccc1NS(=O)(=O)c1ccccc1", + "CCCNC(=O)Nc1cc(-c2ccccc2)sc1C(=O)OCC", + "CCOC(=O)c1c(-c2ccc(OC)cc2)csc1/N=C/N(C)C", + "CCCCOc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1", + "CCCCC(=O)Nc1nc(-c2ccccc2)c(C(=O)OCC)s1", + "CCOC(=O)c1c(NC(=O)Nc2ccccc2C)sc(C)c1C", + "CCC1C(C(=O)O)CCN1S(=O)(=O)c1c(C)ccc2cccnc12", + "CNS(=O)(=O)c1cc(C(=O)N2CCC(c3ccccc3C)C2)co1", + "CC(C1CC1)N(Cc1ccccc1)S(=O)(=O)c1c[nH]c(C(=O)O)c1", + "CCc1cccnc1CNS(=O)(=O)c1cc(C(=O)O)cc(C)c1C", + "Cc1ccc(C)c(S(=O)(=O)NCC(Cc2ccccn2)C(=O)O)c1", + "CSCC[C@H](NC(=O)Cn1cc(C(C)=O)c2ccccc21)C(=O)O", + "CC(C)CS(=O)(=O)Nc1ccc2c(c1)N(C(=O)c1ccco1)CC2", + "COc1cc(C(=O)Nc2nc3c(s2)CCCC3)cc(OC)c1OC", + "COc1ccc(NC(=O)c2csc3c2CCCC3)cc1NS(C)(=O)=O", + "Cc1ccc(S(=O)(=O)N2CCc3ccccc32)c(C)c1NS(C)(=O)=O", + "COc1cccc(-c2nc(C)c(C(=O)N[C@@H](CCSC)C(=O)O)s2)c1", + "COc1cc(OC)cc(C(=O)NCCCNC(=O)c2ccco2)c1", + "CCOc1ccc(S(=O)(=O)Nc2cccc(N3CCCS3(=O)=O)c2)cc1", + "COC(=O)C1=C(C)NC(=O)N(C(C)=O)C1c1ccc(OC)c(OC)c1", + "COc1cccc(OC)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O", + "CC(=O)N1CCC(Nc2cc(-c3ccccc3)ncn2)CC1", + "O=C(NC1CCc2nnc(Cc3ccccc3)n2C1)C1CC1", + "O=C(Nc1cccc(Cn2ccnc2)c1)N1C2CCC1CC2", + "Cc1nc(-c2cccnc2)[nH]c(=O)c1CC(=O)NC(C)C1CC1", + "Cc1nc2cc(C(=O)NC3CCNC34CCC4)ccc2c(=O)[nH]1", + "CCc1cc(=O)nc(-c2cccc(NC(=O)C3CCCN3)c2)[nH]1", + "CC(=O)Nc1c(OCc2cncn2C)n(C)c2c(C)cccc12", + "Cc1[nH]nc(NC(=O)c2ccc(CN3CCCC3=O)cc2)c1C", + "CC(=O)N1CCC(NC(=O)c2ccccc2-c2cn[nH]c2)CC1", + "CCc1cc(N2CCN(c3ccc(C(=O)O)cn3)CC2)ccn1", + "CN(C)C(=O)c1ccc(C(=O)Nc2cnn(CC3CC3)c2)cc1", + "CNC(=O)c1cccc(C(=O)N2CCCCC2c2ccn[nH]2)c1", + "O=C(NCc1cccc(O)c1)C1CCN(c2cnccn2)CC1", + "O=C(Nc1cccc(Cn2cccn2)c1)N1C2CCC1COC2", + "CC(=O)N1CCc2cc(C(=O)Nc3c(C)c(C)nn3C)ccc21", + "CCN(CC)c1ccc(/C=N/NC(=O)c2ccncc2)c(O)c1", + "CC(C)Cn1ccc2c(OCC(=O)Nc3ccn[nH]3)cccc21", + "CCOc1ccc(CC(=O)NC2CN(c3cnccn3)C2)cc1", + "Cc1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1C", + "COc1cc(C)c(C(=O)N2CCCC2c2nncn2C)cc1C(=O)O", + "COc1cc(C(=O)NC2CN(c3cnccn3)C2)cc(OC)c1OC", + "Cc1noc(C2(NC(=O)Nc3ccc4c(c3)OCO4)CCCCC2)n1", + "Cc1ccc(C(=O)NC2CCN(c3ncnc4c3CCC4)C2)s1", + "Cc1cc(C(=O)Nc2nc3c(C)ccc(C)c3s2)n(C(C)C)n1", + "O=C(NCCn1ccn2nccc12)C1(c2cccs2)CCCC1", + "Cc1ccc(C(C)C)c(OCCSc2ncnc3nc[nH]c23)c1", + "Cc1nnc(N2CC(NC(=O)C3CCCc4ccccc43)C2)s1", + "Cc1nc(NC(=O)CN(C)c2nc3c(C)ccc(C)c3s2)sc1C", + "Cc1nccc(N2CCN(Cc3nc4ccccc4[nH]3)CC2)n1", + "CCN(CCNC(=O)c1ccn[nH]1)C(=O)c1cc(C)cc2cn[nH]c12", + "COc1c(C)ccc(NC(=O)C(C)n2cnc3c(N)ncnc32)c1C", + "Cn1nnc(CN2CCC(c3c[nH]c4ccc(C(=O)O)cc34)CC2)n1", + "O=C(CCNc1ncnc2nc[nH]c12)N[C@@H](CO)Cc1ccccc1", + "Cc1cc(C)n(-c2cc(NCCNC(=O)c3ccco3)nc(C)n2)n1", + "CCOC(=O)Nc1cc(-c2ccc(C)c(NS(C)(=O)=O)c2)nn2c(C)nnc12", + "Cc1nc2c(c(N(C)C3CN(c4ccc5nncn5n4)C3)n1)CCC2", + "Cc1nc2c(c(N3CCN(c4ncnc5nc[nH]c45)CC3)n1)CCC2", + "COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(OC)c2oc(=O)ccc2c1O", + "COc1ccc(CCC(O)c2cccc(O)c2)cc1OC", + "COc1ccc(CC[C@@H](O)c2cccc(O)c2)cc1OC", + "COc1c(C)c2c(c(O)c1C/C=C(\\C)CCC(=O)O)C(=O)OC2", + "COCCOCCc1c(C)c2cc(OC)c(O)c(C=O)c2oc1=O", + "COc1cc(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](O)[C@H]2O)ccc1O", + "COc1cc(/C=C/C(=O)OC2[C@H](O)CC(O)(C(=O)O)C[C@H]2O)ccc1O", + "COc1cc(/C=C/C(=O)O[C@@H]2C[C@@](O)(C(=O)O)C[C@@H](O)[C@@H]2O)ccc1O", + "COC(=O)[C@]1(O)C[C@@H](O)[C@@H](O)[C@H](OC(=O)/C=C/c2ccc(O)c(O)c2)C1", + "O=C(O)CCc1cc2ccoc2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O", + "CC(=O)OC1C(O)C(CO)OC(O)C1OC(=O)/C=C/c1ccc(O)cc1", + "COC(=O)[C@@]1(O)C[C@@H](O)[C@H](O)[C@H](OC(=O)/C=C/c2ccc(O)c(O)c2)C1", + "NC(=O)NCCC[C@@H](NC(=O)CCn1ccc2c(Br)cccc21)C(=O)O", + "O=C(NC1CCCCC1)c1cc(NC(=O)C2CC2)ccc1Cl", + "CC1(C(=O)O)CCC(C(=O)NNC(=O)c2ccccc2Cl)C1(C)C", + "CN(C(=O)CNC(=O)/C=C/c1cccc(Cl)c1)C1CCS(=O)(=O)CC1", + "CCC(=O)N1CCCCC1C(=O)Nc1ccc(OCC(=O)O)c(Cl)c1", + "CN1CCCC1c1cc(C(=O)NCCc2ccc(Cl)cc2)n[nH]1", + "Cc1c(Cl)cccc1S(=O)(=O)Nc1nc(CC(=O)N2CCN(C)CC2)cs1", + "COc1ccc(Cl)cc1NC(=O)CN1CCC2(CC1)NC(=O)N(C)C2=O", + "Cc1nc(CN2CCCN(C(=O)Nc3cccc(Cl)c3)CC2)cs1", + "O=C(/C=C/c1ccc(Cl)c(O)c1)OCCC1CCCCC1", + "CCC(C)c1ccc(NC(=O)Cn2nc(C(F)F)cc2C)cc1", + "O=C1CCC[C@H](C(=O)Nc2cc(F)c(F)cc2N2CCCCC2)N1", + "O=C(c1cnc(C2CC2)[nH]c1=O)N1C2CCC1CC(CC(F)F)C2", + "CC(=O)NCC1CCN(C(=O)NCc2ccc(F)cc2C(F)(F)F)CC1", + "CN(C)[C@@H]1CCCC[C@H]1NC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1", + "CN(CC(=O)N1CCCC(C(=O)O)C1)C(=O)Cc1ccccc1F", + "N#Cc1cc(NC(=O)N2CCC(CN3CCCC3)C2)ccc1F", + "Cc1cc(C)n(-c2ccc(NC(=O)C3CCN(C)C3)cc2F)n1", + "CN1CCC2(CCCN2C(=O)c2cc(F)cc3[nH]cnc23)CC1", + "CCc1ccc(NC(=O)Nc2cnn(CC3CCCO3)c2)cc1F", + "Cc1nc(N2CCN(c3cc(C4CCC4)ncn3)CC2)[nH]c(=O)c1F", + "O=C(Cc1c[nH]c2ccccc12)NC1CN2CCC1CC2", + "CCC1CN(C(=O)c2cc(Cc3ccccc3)[nH]n2)CCO1", + "Cc1cc(C)c(-c2cc(NC(=O)C3CCOC3)n[nH]2)cc1C", + "Cc1ncc(-c2ccc(NC(=O)CCC3CCNC3)cc2)o1", + "NC(=O)C1CCCCN1C(=O)CCc1ccc2[nH]ccc2c1", + "CN(Cc1cc(-c2ccccc2)n[nH]1)C(=O)C1(O)CCCC1", + "CN(Cc1cccc(O)c1)C(=O)C1CCc2cnn(C)c2C1", + "COc1ccc(CC(C)C(=O)Nc2cc(C3CC3)[nH]n2)cc1", + "O=C(c1cccc2[nH]cnc12)N1CCOCC2(CCCC2)C1", + "Cc1cccc(Cn2nccc2NC(=O)C2CCOCC2)c1", + "COc1ccc2ccc(NCC3(C(N)=O)CCOCC3)nc2c1", + "CCOc1ccc(Nc2ncccc2C(=O)NCC(C)O)cc1", + "CN(Cc1nc(C(=O)O)co1)C1CCCN(c2ccccc2)C1", + "COc1cccc(-c2cc(NC(=O)C3CCOCC3)n(C)n2)c1", + "CC(C)(C)c1cc(NC(=O)c2ccnc(OCC3CC3)c2)on1", + "O=C(NCC#CCN1CCCCC1)Nc1ccc2c(c1)OCO2", + "Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)C(C)C)no1", + "Cc1ccc(OC2CCCN(C(=O)c3cc(C)oc3C)C2)nn1", + "O=C(NCC1CCCO1)Nc1cc2c3c(c1)CCN3C(=O)CC2", + "NS(=O)(=O)N1CCC(C(=O)NCc2cccc3ccccc23)CC1", + "CC1Cc2cc(S(=O)(=O)NC3CC(Cn4cccn4)C3)ccc2O1", + "Cc1c(C(=O)N2CCCC2c2cccn2C)cccc1S(N)(=O)=O", + "CS(=O)(=O)C1CCCN(C(=O)c2cnn(-c3ccccc3)c2)CC1", + "Cc1c[nH]cc1C(=O)N1CCC(c2ccc(S(N)(=O)=O)cc2)CC1", + "Cc1cc(OC2CCN(C(=O)Nc3cccs3)CC2)cc(=O)n1C", + "CCc1ccccc1NS(=O)(=O)c1cc2n(c1)CCN(CC)C2=O", + "CC(=O)c1cccc(S(=O)(=O)N2CCCC(c3ccn(C)n3)C2)c1", + "CCN1CCCn2cc(S(=O)(=O)Nc3cccc(C)c3)cc2C1=O", + "CCN=C1SC(CC(=O)Nc2ccc(C(C)=O)cc2)C(=O)N1CC", + "CCCc1cc(=O)nc(SCC(=O)Nc2ccc(OCC)cc2)[nH]1", + "Cn1cc(S(=O)(=O)N2CCCCC2)cc1C(=O)Nc1ccccc1", + "CCCc1cc(C(=O)N/N=C(\\C)c2ccc(NS(C)(=O)=O)cc2)cs1", + "Cc1noc(C2CCCN(CCOc3cccc(C(=O)O)c3)C2)n1", + "CNC(=O)[C@H](CC(C)C)NC(=O)c1ccc(-c2ccco2)[nH]c1=O", + "COc1cc(NC(=O)Cn2cnc(C(C)C)cc2=O)cc(OC)c1", + "O=C1CSc2ccc(S(=O)(=O)N3CCC(C(=O)NC4CC4)CC3)cc2N1", + "O=C(CCC1CCNC1)Nc1ccc2nc(C3CC3)sc2c1", + "CCCC(=O)NC(=S)Nc1ccc(C2(C#N)CCCC2)cc1", + "Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C", + "N[C@H]1C[C@H]2CC(C(=O)Nc3cnn(Cc4cccnc4)c3)C[C@H]21", + "O=C(Nc1ccccc1-c1nn[nH]n1)C1CCC(C2CC2)CC1", + "O=C(N1CCC(c2nn[nH]n2)C1)C1(c2ccccc2)CCCC1", + "O[C@H]1CC(Cn2cccn2)C[C@@H]1NCc1cccc2cn[nH]c12", + "CC(C)C(Cn1ccnn1)NC(=O)Cn1ccc2ccccc21", + "Cn1nccc1C12CCC(C1)C2C(=O)NCCc1cnc(=O)[nH]c1", + "CCc1nc(C(C)NC(=O)c2ccc3c(c2)CCN3C(C)=O)n[nH]1", + "Cc1ccccc1C(=O)NCC(=O)N1CCCC(n2cncn2)C1", + "O=C(NCc1nnc2n1CCCC2)C1NCCOc2ccccc21", + "Cn1cc(CC2CCN(C(=O)c3cc(=O)[nH]c(C4CC4)n3)C2)cn1", + "CC(=O)N1CCCCC1C(=O)NCc1cccc(-n2cncn2)c1", + "CC(=O)Nc1cccc(NC(=O)CN2Cc3cn[nH]c3C(C)C2)c1", + "COc1ccc(C)cc1NC(=O)Nc1cnc(N2CCCC2)nc1", + "Cc1cc2c(NC(C)c3cccc(S(=O)(=O)N(C)C)c3)nccn2n1", + "CS(=O)(=O)NC1CC(Nc2nc(-c3cccnc3)nc3c2CCC3)C1", + "CCN1CCN(C(c2ccccc2)c2sc3ncnn3c2O)CC1", + "Cc1csc(NC(=O)C2CCCN(c3cc4c(nn3)CCC4)C2)n1", + "Cc1ccc(C(C)C)c(OCCSc2nc3ncnc(N)c3[nH]2)c1", + "Cc1nc(C2CN(C)CC23CN(c2ccc(C#N)c(C)n2)C3)n[nH]1", + "CCC(C(=O)NCCC(O)c1cccs1)c1ccccc1", + "C[C@@H](NCCc1ccc(O)cc1)[C@@H](O)c1ccc(O)cc1", + "CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3", + "CC(O)(CNS(=O)(=O)c1ccc2c(c1)CCCC2)c1cccs1", + "Cc1cc2c(cc1C)OC(C(=O)N1CCCC(C(=O)O)C1)C2", + "O=C(O)C1c2ccccc2CCN1C(=O)CCC1CCCO1", + "O=C(NC1(C(=O)O)CCOCC1)c1ccc(C2CCC2)cc1", + "O=C(O)C1CCCN(C(=O)C2CCCc3c(O)cccc32)C1", + "O=C1OC(C(=O)NCC2(O)CCCCC2)Cc2ccccc21", + "CC(Cc1ccc(O)cc1)NCC(O)c1cc(O)cc(O)c1", + "CC(O)(CNC(=O)C1CC=CCC1)c1ccc2c(c1)OCO2", + "COc1ccc(NC(=O)C2CC(=O)OC23CCCCC3)cc1", + "O=C(NC(C(=O)O)C(C1CC1)C1CC1)OCc1ccccc1", + "CCc1cccc(C)c1NC(=O)C1C2CCC(O2)C1C(=O)O", + "CC(C)(C)C(=O)N1CCC(C(=O)Nc2ccc(Cl)c(Cl)c2)CC1", + "CC1CCCN(C(=O)NC2CC(=O)N(c3ccc(Cl)cc3)C2)C1", + "CCCCCCNC(=O)CC1SC(Nc2ccc(Cl)cc2)=NC1=O", + "CC(NS(C)(=O)=O)c1nnc(N2CC=C(c3cccc(Cl)c3)CC2)n1C", + "O=C(c1ccc(O)c(Cl)c1)N1CCC(C2CCOCC2)CC1", + "CC(C)(C)NC(=O)NC(=O)CN[C@H]1Cc2ccccc2O[C@@H]1C(F)(F)F", + "CC(C)(NC(=O)C(F)(F)F)C(=O)N1CCC(O)(Cc2ccccn2)CC1", + "O=C(CC1CCCCC1)NCC(O)c1ccc(C(F)(F)F)cc1", + "COc1ccc(CNC(=O)N2CCCC2C(=O)NC2CC2)cc1F", + "Cc1nc(C2CCN(CC(=O)NCc3ccc(C)c(F)c3)C2)n[nH]1", + "Cc1c(NC(=O)N2CC(C)OC(CO)C2)nnn1Cc1cccc(F)c1", + "C[C@H](O)C(=O)Nc1c(I)c(C(=O)NC(CO)CO)c(I)c(C(=O)NC(CO)CO)c1I", + "C=C(C)COCCNC(=O)CCc1c[nH]c2ccccc12", + "CCOc1ccc(NC(=O)NCC(C)(C)c2ccsc2)cc1", + "Cc1ccc(C(C)C)c(OCCSc2nc(=O)cc(C)[nH]2)c1", + "Cc1cc(=O)nc(SCCOc2ccc(C(C)(C)C)cc2)[nH]1", + "CC1(C)Cc2c(sc3[nH]c(=S)n(C4CCCCC4)c(=O)c23)CO1", + "O=C(O)C1CCCN(C2CCCN(c3ccccc3)C2=O)C1", + "NC(=O)C1(O)CCN(C(=O)C2(Cc3ccccc3)CC2)CC1", + "CC1(C)C(=O)Nc2ccc(C(=O)NC3CCC(O)CC3)cc21", + "CC(C)C[C@H](NC(=O)CCn1ccc2ccccc21)C(=O)O", + "CCCCC(NC(=O)CCc1c[nH]c2ccccc12)C(=O)O", + "Cc1ccccc1OCC(=O)NN=C1CC(=O)CC(C)(C)C1", + "COc1ccc(CC(=O)NNC2=CC(=O)CC(C)(C)C2)cc1", + "CNS(=O)(=O)C1CCN(C(=O)c2ccc3c(c2)CCC=C3)CC1", + "CCCCOc1ccc(NC(=O)NCC(O)c2cccs2)cc1", + "CCOc1ccc(C(C)(C)C)cc1S(=O)(=O)Nc1ccncc1", + "CCCCc1ccc(NC(=O)CN2C(=O)CSC(C)C2=O)cc1", + "CC(C)C(=O)N1CCCN(C(=O)c2cccc(C(=O)O)c2)CC1", + "Cc1ccc(NC(=O)C2CC(=O)N(CC(C)C)C2)cc1C(=O)O", + "O=C(NC1(CO)CCOCC1)c1cccc(N2CCCC2=O)c1", + "CC(=O)N1CCc2cc(NC(=O)CC(C)(C)CC(=O)O)ccc21", + "O=C(O)CCC(=O)Nc1ccccc1C(=O)N1CCCCCC1", + "CC(O)(CCc1ccccc1)CNC(=O)CN1C(=O)CCC1=O", + "COc1ccccc1C1C(C(C)=O)=C(O)C(=O)N1CCN(C)C", + "COc1ccc2[nH]cc(CC(=O)N3CCC(CS(C)(=O)=O)C3)c2c1", + "CS(=O)(=O)N1CCC(C(=O)NCC(c2ccco2)c2ccco2)CC1", + "COCCN1CN(S(=O)(=O)c2cc(C(=O)O)cc3c2CCCC3)CC1=O", + "O=C1C(CSCc2ccccc2)NC(=S)N1C1CCCCC1", + "O=C(NC1CCN(c2nc3ccccc3[nH]2)CC1)C1CCC1", + "CC(=O)Nc1cccc(C(C)NCc2cnc3n2CCC3)c1", + "N#Cc1ccc(NC(=O)N2CCC3(CCNCC3)CC2)cc1", + "O=C(NC1CCN(CCc2ccccc2)CC1)c1ccn[nH]1", + "CN1C2CCCC1CC(NC(=O)c1n[nH]c3ccccc13)C2", + "Cc1cccc(OCCC(=O)Nc2cn[nH]c2C2CCNC2)c1", + "Cn1ccnc1-c1cccc(NC(=O)N2CCCC(CO)C2)c1", + "Cc1nc([C@H]2COC[C@H]2NC(=O)Cc2ccc(C)c(C)c2)n[nH]1", + "COCc1cccc(NC(=O)N2CCCCC2c2ccn[nH]2)c1", + "CCCC(=O)N1CCCCC1C(=O)Nc1nc2ccccc2[nH]1", + "CCC(C)C(CO)NC(=O)c1cccc(Nc2ncccn2)c1", + "CC(C)Oc1ccc(CNC(=O)C2CCc3nc[nH]c3C2)cn1", + "COc1cc(Nc2ccc(NC(=O)CC(C)C)cc2)nc(C)n1", + "CCOc1ncccc1CNC(=O)C1CCc2nc(C)[nH]c2C1", + "Cc1ccc(NC(=O)Nc2cnn(C3CCOCC3)c2)cc1C", + "CCN1CCN(c2cc(=O)n(-c3cccc(C)c3)c(=O)[nH]2)CC1", + "CCOc1ccc(Cc2n[nH]c(NC3CCCC3)nc2=O)cc1", + "O=C(CN1CCc2[nH]cnc2C12CCOCC2)NCc1cccs1", + "NC(=O)C1CCCN1C1CCN(C(=O)c2cc3ccsc3[nH]2)CC1", + "Cc1nc2ccccc2nc1N1CCCC(NS(=O)(=O)C2CC2)C1", + "CCCc1nnsc1C(=O)NC1CCC(Oc2ccccn2)CC1", + "Cc1cc(C)c(C)c(S(=O)(=O)NC2CN(c3cnccn3)C2)c1C", + "Cc1ccc(S(=O)(=O)Nc2c(C)nc(N3CCCC3)nc2C)cc1", + "CCc1nc2sc(C(c3ccco3)N3CCCC(C)C3)c(O)n2n1", + "Cc1cc(C)c(CNC(=O)c2n[nH]c3c2C[C@H](C)O[C@@H]3C)c(=O)[nH]1", + "CC(C1CC1)n1nccc1NC(=O)c1coc(C2CCOCC2)n1", + "CC(C)Cn1ncnc1CN1CCOc2ccccc2C1C(=O)O", + "COc1cc2c(cc1OC)CN(C(=O)Nc1cc(C)nn1C)CC2", + "C[C@@H](NC(=O)Cn1cc(C2(O)CCOCC2)nn1)c1ccccc1", + "Cc1ccc(-n2cc(NC(=O)NC3(CO)CCOC3)cn2)c(C)c1", + "CCOc1cc(CNC(=O)NCc2ccnc(OCC)c2)ccn1", + "Cc1ccc(C(C)C)c(OCC(=O)NNC(=O)c2cc(C)[nH]n2)c1", + "COc1cccc(/C=N/NC(=O)CCc2c(C)n[nH]c2C)c1OC", + "COCCOc1cc(CNC(=O)C2CCc3nc[nH]c3C2)ccn1", + "CCc1nnc(-c2cc(NC(=O)C3CCN(C(C)=O)CC3)c(C)s2)o1", + "Cc1cnc(NC(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCCC2)s1", + "Cc1cc(C)cc(NC(=O)c2cn(C)nc2S(=O)(=O)N2CCSCC2)c1", + "CC(NC(=O)N1CCOC2(CCS(=O)(=O)C2)C1)c1nc2ccccc2[nH]1", + "CN(C)c1cccc(S(=O)(=O)N2CCCC(n3cc(C(=O)O)cn3)C2)c1", + "CCOC(=O)CNC(=O)CSc1c(CC)cnc2c1c(=O)n(C)c(=O)n2C", + "COc1ccc(OC)c2[nH]c(C(=O)N[C@@H](CCCNC(N)=O)C(=O)O)cc12", + "CCn1nnnc1-c1cccc(NC(=O)N2CCC(C3CC3)C2)c1", + "Cc1nnc2ccc(NCC(c3ccco3)N3CCCCC3)nn12", + "Cc1nc2n(n1)CC(NC(=O)N1CC[C@@H](Oc3ccncc3)C1)CC2", + "O=C(NCc1ccncc1)N1CCC(n2nc(C3CC3)[nH]c2=O)CC1", + "NC(=O)C1CCCN(c2ccc(C(=O)NCCn3cncn3)cc2)C1", + "Cc1nc(-c2cccc(NC(=O)NC(C)CN3CCCC3=O)c2)n[nH]1", + "CCn1c(NCCCn2nc(C)cc2C)nc2cc(C(=O)O)cnc21", + "CN(C)c1nc(N2CCOCC2)ncc1NC(=O)Nc1ccccc1", + "Cc1ncnc(N2CC3CN(c4cc(=O)n(C)c(=O)[nH]4)CC3C2)c1C", + "CN(C)C(=O)c1nnn(-c2ccc(NC(=O)CC3CCCC3)cc2)n1", + "O=C(Cn1ncn2nccc2c1=O)NC1CC(=O)N(C2CCCCC2)C1", + "CCC(C)/C=C(C)/C=C/c1cc(O)c(C)c(O)c1C=O", + "O=C(NCC1(N2CCOCC2)CCSCC1)Nc1ccc(Cl)c(Cl)c1", + "CCOC(=O)C1CCN(C(=S)Nc2cc(OC)c(Cl)cc2OC)CC1", + "O=C(COc1ccc(Cl)cc1S(=O)(=O)NCC1CCCO1)N1CCOCC1", + "CC(C)(C)CC(C)(C)NC(=O)c1cc(-n2cnnc2)ccc1Cl", + "Cc1cc(NC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)n(C(C)C)n1", + "O=S(=O)(NCC1(N2CCSCC2)CCOCC1)c1ccccc1OC(F)(F)F", + "O=S(=O)(Cc1ccc(C(F)(F)F)cc1)NCC1CCN(S(=O)(=O)C2CC2)CC1", + "CC(C)CCOc1ccc(NC(=O)N2CCC(C(=O)O)C2)cc1F", + "CCCc1cc(C(=O)NCC(c2cccc(F)c2)N(C)C)n[nH]1", + "CC(C)CN1CCN(C(=O)c2n[nH]nc2Nc2ccccc2F)CC1", + "COc1ccc(-c2cnc(SCCNC(=O)C(C)(C)C)[nH]2)cc1", + "Cc1ccc(OCCCC(=O)Nc2nnc(C(C)C)s2)c(C)c1", + "CC1CN(CC(=O)Nc2sc3c(c2C#N)CCCC3)CC(C)O1", + "CCC(=O)Nc1cccc(NC(=S)NC(=O)C2CCCCC2)c1", + "O=C(NCc1cccc(O)c1)NC1CCN(C(=O)C2CC2)CC1", + "CC(C)Cc1ncc(NC(=O)C2(C(=O)O)CC3(CCC3)C2)cn1", + "O=C(CNC(=O)C1(N2CCOCC2)CCC1)Nc1ccccc1", + "CC(=O)N1CCN(c2cccc(C(=O)O)n2)CC12CCCCC2", + "Cc1noc(-c2ccccc2)c1NC(=O)NC(C)(C)C(C)(C)O", + "CNC(=O)c1cccc(NC(=O)C2(N3CCOCC3)CCC2)c1", + "CCC1(CC)NC(=O)N(CC(=O)Nc2cc(C)cc(C)c2)C1=O", + "CNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C", + "CCC(=O)Nc1ccc(C(=O)NNC(=O)C2CCCCC2)cc1", + "Cc1nn(C)c(C)c1S(=O)(=O)N1CCC(c2ccc(O)cc2)CC1", + "CC(C)(C)C(=O)NC(=S)Nc1ccc(C(=O)N2CCOCC2)cc1", + "Cc1cc(NC(=O)CCCS(=O)(=O)c2ccccc2)n(C(C)C)n1", + "CC(C)(C)c1ccc(S(=O)(=O)Nc2cnn(C3CCOC3)c2)cc1", + "Cc1ccc(C)c(S(=O)(=O)Nc2cnn(CC3CCOCC3)c2)c1", + "Cc1cc(C)c(C)c(S(=O)(=O)Nc2cnn(C3CCOC3)c2)c1C", + "CCN=C1SC(C(=O)Nc2cccc(OCC)c2)CC(=O)N1CC", + "COC(=O)c1nc(NC(=O)CCCn2cccc2)sc1CC(C)C", + "CC1(C)Cc2cc(S(=O)(=O)NCc3nnc(C(C)(C)C)s3)ccc2O1", + "CC1CCN(S(=O)(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)CC1", + "CC(C1CCCCC1)N(C)S(=O)(=O)c1ccc2[nH]c(=O)[nH]c(=O)c2c1", + "CCc1nn(C)c(CC)c1S(=O)(=O)NC(C(=O)O)c1cccc(C)c1", + "Cc1oc2ccccc2c1CNC(=O)N1CCC(CS(N)(=O)=O)CC1", + "CSCC[C@H](NC(=O)N1c2ccccc2NC(=O)[C@@H]1C(C)C)C(=O)O", + "O=S(=O)(CCOc1ccccc1)Nc1cnn(CC2CCCCO2)c1", + "COCc1ccccc1S(=O)(=O)N1CCC(C2(C)NC(=O)NC2=O)CC1", + "COc1ccc(-c2c(C)noc2NC(C)=O)cc1S(=O)(=O)NC(C)(C)C", + "COC(=O)C(CC(C)C)NC(=O)CCNC(=O)c1ccc([N+](=O)[O-])cc1", + "N[C@@H](CCC(=O)N[C@@H](CSCc1ccc(O)cc1)C(=O)NCC(=O)O)C(=O)O", + "CC(C)(C)Cc1nnc(NC(=O)CCCc2ccccc2)s1", + "CCCCCCc1nnc(NC(=O)CCc2ccccc2)s1", + "Cc1cc2nc(SCC(=O)N3CCCCCC3)[nH]c2cc1C", + "Cc1ccc(-n2nnnc2CNC(=O)CCC2CCCC2)cc1", + "CC(C)(C)c1ccc(NC(=O)N2CC(Cn3ccnn3)C2)cc1", + "CCC(CC(=O)N1CCC(O)(c2nn[nH]n2)CC1)c1ccccc1", + "Cc1c([C@H]2OCC[C@@H]2NC(=O)c2ccnc(N(C)C)c2)cnn1C", + "O=C(N[C@@H]1CC(Cn2cccn2)C[C@H]1O)c1[nH]ncc1C1CCC1", + "Cn1nc(C2CCCOC2)cc1NC(=O)c1cnc2n1CCCC2", + "COc1ccc(-c2cn(CC(=O)NC3CCCCCC3)nn2)cn1", + "Cc1nc2n(n1)CCN(C(=O)NCc1ccc(C(C)(C)O)cc1)C2", + "COCC1(C)CCN(C(=O)Nc2ccc(-n3cccn3)nc2)CC1", + "COc1cc(NC(=O)[C@@H](N)CCCN=C(N)N)cc2ccccc12", + "CC(Oc1ccccc1)C(=O)NCc1nnnn1C1CCCCC1", + "Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1csc(C(C)(C)C)n1", + "Cc1nn(CCNS(=O)(=O)c2c(C)nn(C)c2C)c(C)c1-c1ccsc1", + "Cc1cc2nccc(NC(=O)N3CC(C)OC4(CCOCC4)C3)n2n1", + "Cc1nn(C)c(=O)c(C(=O)Nc2cc(C3CCCOC3)nn2C)c1C", + "CCc1nc(C2CCN(C(=O)c3ccc(OC)nc3OC)CC2)n[nH]1", + "COc1cc(NC(=O)Nc2c(C)nc(N(C)C)nc2C)cc(OC)c1", + "CCOc1ccccc1NC(=O)N1CCC(n2cc(COC)nn2)C1", + "CC(=O)N(CC1CCCO1)c1nc(C)c(C(=O)NCCc2cnc[nH]2)s1", + "CCn1cnc(S(=O)(=O)N2CCC(C(=O)Nc3ncccc3C)CC2)c1", + "CC(C)c1cc(NC(=O)C(=O)Nc2cc(C3CCCOC3)nn2C)no1", + "CCOC(=O)NC1CCN(C(=O)c2cc(C)nc3c2c(=O)[nH]n3C)CC1", + "Cn1c(=O)c2nc(CCC(=O)NC3CCCCC3)c(=O)[nH]c2n(C)c1=O", + "CC(C)c1n[nH]c(CN2CCN(c3cccc4[nH]c(=O)[nH]c34)CC2)n1", + "CC1(C)OCCC1CNC(=O)c1ccccc1CCC(=O)O", + "CCCN(Cc1ccc(C)cc1)C(=O)C1CCC(C(=O)O)O1", + "Cc1ccc([C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2C(=O)O)cc1", + "O=C(N[C@@H](CC1CCCCC1)C(=O)O)OCc1ccccc1", + "COc1ccc(NC(=O)C2CCC(C)(C(=O)O)C2(C)C)cc1", + "CCS(=O)(=O)c1ccc(CC(=O)NC2(C(=O)O)CCCCC2)cc1", + "CCCc1cc(C(=O)OC)c(NC(=O)C2CCCCC2C(=O)O)s1", + "CCC(O)(C(=O)OCc1ccccc1NC(=O)CCC(=O)O)C(C)O", + "CC(C)C[C@H](NC(=O)C(C)(C)NC(=O)c1ccccc1C(F)(F)F)B(O)O", + "O=C(NC1(C(F)(F)F)NC(=O)N(C2CCCCC2)C1=O)C1CCCCC1", + "CCC(CO)N1CCN(C(=O)c2cc(NC(C)=O)ccc2F)CC1", + "CCOc1ccc(CNC(=O)N2CCCC(C(=O)NC)C2)cc1F", + "NC(=O)c1c(NC(=O)CCC2CCCC2)sc2c1CCCC2", + "CCOC(=O)C1CCCN(C(=S)Nc2cc(C)cc(C)c2)C1", + "CCOC(=O)C1CCN(C(=S)NCCc2ccccc2)CC1", + "Cc1ccc(NC(=O)N2CCOC3(CCOCC3)C2)cc1C", + "CCN1CCOC(CC(=O)Nc2ccc(C(C)C)cc2)C1=O", + "COCCNC(=O)c1cccc(NC(=O)C2CCCCC2)c1", + "O=C(NC1CCS(=O)(=O)C1)N1CCC(Cc2ccccc2)CC1", + "O=C(NC(c1ccccc1)C1CCCC1)N1CCS(=O)(=O)CC1", + "CC1CCCCC1NC(=O)C1COCC(=O)N1Cc1cccs1", + "CCS(=O)(=O)N1CCCc2ccc(NC(=O)C3CCCC3)cc21", + "Cc1cc(C)c(S(=O)(=O)NCCC(O)c2cccn2C)cc1C", + "CCOC(=O)c1c(NC(=S)N2CCOCC2)sc2c1C(C)CCC2", + "CC(C)CCOC1CCN(C(=O)c2ccc(C(=O)O)cn2)CC1", + "C=CCc1cc(C(=O)NCCCC(=O)NC)cc(OC)c1OC", + "CCc1ccccc1NC(=O)CC(NCC1CCCO1)C(=O)O", + "CCOc1ccc(NC(=O)CC(C(=O)O)N2CCCCC2)cc1", + "CN(C)C(=O)c1ccc(S(=O)(=O)NC(=O)C2C(C)(C)C2(C)C)cc1", + "Cc1cc(S(=O)(=O)N2CCC3OCCN(C)C3C2)cc(C(=O)O)c1C", + "COC(=O)C(CCSC)NC(=O)CCNC(=O)c1cccc(OC)c1", + "COc1ccc(C(=O)NCCC(=O)NC(CCSC)C(=O)O)cc1OC", + "CCCc1ccc(C(=O)NC(Cn2ccnn2)C(C)C)cc1", + "CC(C)(C)c1cnc(CSc2cnc(NC(=O)C3CCNCC3)s2)o1", + "CN(CC(=O)N1CCCC(C(=O)O)C1)C(=O)C1CC1c1cnn(C)c1", + "CCCc1nnsc1C(=O)NCCN1CCC(c2cccs2)CC1", + "CC1CCCC1NC(=O)N1CCC(Nc2ccc3nccn3n2)C1", + "COCCC1(NC(=O)NCc2nc(-c3ccccn3)n[nH]2)CCCC1", + "CC(C)c1noc(CN2CCN(c3nc(C4CC4)cc(=O)[nH]3)CC2)n1", + "Cc1nc(-n2nc(C3CC3)cc2NC(=O)NC(C)(C)C)[nH]c(=O)c1C", + "Cc1nnc(SCC(=O)Nc2ccccc2N2CCN(S(C)(=O)=O)CC2)n1C", + "Cn1cncc1C[C@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(N)=O", + "OC[C@@]1(O)CO[C@@H](OC[C@H]2O[C@@H](Oc3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O", + "COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C2C1C(=O)C[C@H]2C", + "C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC(=O)O", + "C/C=C1\\[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC(=O)O", + "COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H](C(=O)O)CC[C@H]12", + "C=CC1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)C1CC(=O)O", + "C/C=C1/[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC(=O)O", + "O=C(O)CC(CCc1ccccc1)OC1OC(CO)C(O)C(O)C1O", + "Cc1cc(NC(=O)C(C)N2CCCC(C(C)O)C2)ccc1Br", + "O=S(=O)(Cc1ccccc1Cl)NCC1(N2CCSCC2)CCOCC1", + "CCCC(CCC)C(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1", + "O=C(Nc1ccncc1)N1CCCC1CC1CCCCC1", + "CN(C)CCCNCCCNc1cc(=O)oc2ccccc12", + "COC(=O)C1c2cn[nH]c2CN1C(=O)CCC1CCCCCC1", + "CCc1cc(C(=O)N(CC(=O)NC)CC2CCC2)cn(C)c1=O", + "COC(C)C(=O)Nc1cccc(NC(=O)CCC2CCNC2)c1", + "CCCNC(=O)c1cccc(NC(=O)N2CCOCC(C)C2)c1", + "CC(C)CC1C(=O)NCCN1C(=O)c1cc(C(C)C)[nH]c(=O)c1", + "CC(=O)N1CCC(NC(=O)NC(C)Cc2ccc(O)cc2)CC1", + "Cc1c(NC(=O)C(C)N2CCCC(C(C)O)C2)cccc1[N+](=O)[O-]", + "CC[C@@H](C)[C@H](NC(=O)Cn1nc2c(cc1=O)CCCCC2)C(=O)O", + "CC(C)C[C@H](NC(=O)Cn1nc2c(cc1=O)CCCCC2)C(=O)O", + "COc1cc(NC(=O)NC2CN(C3CCOCC3)C2)cc(OC)c1", + "CC(C)CNC(=O)C1CCN(C(=O)c2ccc(S(C)(=O)=O)nc2)CC1", + "CNS(=O)(=O)C1CCN(C(=O)NC2COc3c(C)cccc3C2)CC1", + "CCNS(=O)(=O)c1ccc(C(=O)N=S2(=O)CCCC3(CCCN3)C2)cc1", + "COc1cccc(N2CCN(C(=S)NC3CCCC3)CC2)c1", + "CN1CCN(C(=S)NC(=O)c2ccc(C(C)(C)C)cc2)CC1", + "CC1CCc2c(C(=O)NNC(=S)NC3CCCCC3)csc2C1", + "Cc1n[nH]c(C)c1CC(=O)NC1CCCc2cnn(C(C)C)c21", + "O[C@H]1CC(Cn2cccn2)C[C@@H]1NCc1cc(C2CCC2)[nH]n1", + "CC(C)C1CCC(C(=O)NCCc2nnc3c(=O)[nH]ccn23)CC1", + "CCOc1cc(CNc2ncn[nH]2)ccc1OCC(=O)NC(C)(C)C", + "CCCC(CCC)C(=O)NNc1cc(=O)c2c(=O)n(C)c(=O)n(C)c2[nH]1", + "Cc1nnnn1-c1cccc(NC(=O)NCCN2CCC(C)CC2)c1", + "CC(C)(C)c1ccc(C(=O)NCC2(O)CSCCSC2)cc1", + "CC(Oc1cccc(C(C)(C)C)c1)C(=O)N(C)CCC(=O)O", + "O=S(=O)(CCCOc1ccc2c(c1)OCO2)NCC1CCCCC1", + "COCc1cccc(S(=O)(=O)N2CCC(O)(C(C)(C)C(=O)O)CC2)c1", + "CCc1ccc(O)c(NC(=O)CC(C)C2CCCNC2)c1", + "CC(c1cccc(O)c1)N(C)C(=O)NC1CCCCCC1", + "COc1ccc(NC(=O)NCC(O)C2CCCCC2)c(OC)c1", + "CCC[C@@H](C(=O)O)N1C(=O)[C@@H]2C[C@@H]3CCCC[C@@H]3N2C(=O)[C@@H]1C", + "COCC(O)CN(CCO)CC(O)Cn1ccc2ccccc21", + "COc1cc(NC(=O)N2CCN(C3CCOCC3)C[C@H]2C)ccn1", + "C=CC(C)(CC)C(=O)N1CCC(c2nc(C(=O)OCC)n[nH]2)CC1", + "CC(=O)N1CCC(C(=O)Nc2cnn(CC3CCOCC3)c2)CC1", + "CC(=O)NCC1CCn2ncc(C(=O)NS(=O)(=O)C3CCCCC3)c2C1", + "CC1CC(C)CN(C(C)(C)CNC(=O)c2ncnc3nc[nH]c23)C1", + "CN(CC[C@H](N)CC(=O)N[C@H]1C=C[C@H](n2ccc(N)nc2=O)O[C@@H]1C(=O)O)C(=N)N", + "CCCCCCCCCCCC1=C(O)C(=O)C=C(O)C1=O", + "CC(C)Cn1ncc(C(=O)NCC2(O)CCCCCC2)c1C(F)F", + "CNc1cc(=O)n(C2CCCCC2)c(=O)n1C1CCCCC1", + "CCn1cc(CNC(=O)CCCC2CCCCC2)c(=O)[nH]c1=O", + "Cn1cc(S(=O)(=O)N2CCCCC2)cc1C(=O)NC1CCCCC1", + "CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC", + "CC(C)OCCCNC(=O)Nc1sc2c(c1C(N)=O)CC(C)(C)OC2", + "CC(C)CN(CC(C)C)C(=O)CCn1c(=O)c2[nH]cnc2n(C)c1=O", + "CCCn1nccc1NC(=O)NC1CCCN(c2cc(C)nn2C)C1", + "CCOc1ccc(OCC)c(S(=O)(=O)NC2CCCCCC2)c1", + "CN1CC(C(=O)Nc2cc(C(C)(C)C)nn2C(C)(C)C)CC1=O", + "CC(C)CN1CCN(C(=O)c2n[nH]c3c2C[C@H](C)O[C@@H]3C)CC1", + "O=C(Cc1nc(C2CCOCC2)n[nH]1)NCCCC1CCCC1", + "CCOCC1CCCN(C(=O)Nc2cnc(C(C)(C)C)nc2)C1", + "Cc1n[nH]c(C)c1CC(=O)N1CCC(C(=O)NCC(C)C)CC1", + "CN=S1(=O)CCC2(CC1)CN(C(=O)c1nc[nH]c1C(C)(C)C)CCO2", + "CCCCCCCCCCC(C(=O)O)C1(C(=O)O)CCC(=O)O1", + "CC(C)N(CCC(=O)O)C(=O)C1CCCN(C(=O)N2CCCC2)C1", + "COC1(CS(=O)(=O)N[C@@H]2CC(Cn3cccn3)C[C@H]2O)CCCCC1", + "CCc1cc(CNC(=O)NC2CCN(C3CCCC3)CC2)[nH]n1", + "CC1(C)CC(=NNC(=O)c2cc(C(C)(C)C)[nH]n2)CC(C)(C)N1", + "CCN(CC)C(=O)Nc1cc(NC(=O)N(CC)CC)c(C)nc1C", + "CCCCCC(O)CCC(=O)NNC1=CC(=O)CC(C)(C)C1", + "CC(=O)N1CC2(C1)C(C(=O)NC(C)(C)CC(C)(C)C)CCS2(=O)=O", + "CCCCCCCCCC[C@H](C(=O)O)[C@@](O)(CCC(=O)O)C(=O)O", + "CC[C@H](C)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)[C@@H](C)CC", + "NC[C@H]1O[C@H](O[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1O", + "N#CC(=C(O)c1ccc(Cl)cc1Cl)c1nc2cc(Cl)ccc2c(=O)[nH]1", + "N#C/C(C(=O)Nc1ccc(C(F)(F)F)cc1)=C(/O)c1cc(Cl)cc(Cl)c1", + "N#C/C(=C(/O)c1ccc(Cl)cc1Cl)c1nc2ccccc2c(=O)[nH]1", + "N#CC(c1ccc(Cl)cc1)c1c(Cl)cc(-n2ncc(=O)[nH]c2=O)cc1Cl", + "O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(OC(F)(F)C(F)OC(F)(F)F)c(Cl)c1", + "O=C(Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1)c1ccncc1F", + "O=C1NC(=Nc2c(Cl)cccc2Cl)S/C1=C\\c1ccc2nccnc2c1", + "O=C(NC1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2-c1ccccc1F)c1cccs1", + "FC(F)(F)c1ccc(Nc2nc(-c3c(C(F)(F)F)nc4ccccn34)cs2)cc1", + "O=C(N/N=C/c1ccc(Oc2nc(Cl)ncc2F)cc1)c1cccc(Br)c1", + "N#Cc1c(-c2ccccc2)cc(-c2cc(Br)ccc2O)[nH]c1=O", + "O=c1[nH]c2cc3c(cc2c(=O)n1Cc1nc(-c2ccc(Br)cc2)no1)OCO3", + "CS(=O)(=O)c1ccc(NC(=O)c2cc(C#N)c(Sc3c(Cl)cncc3Cl)s2)cc1", + "O=C(O)/C(=C/c1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12)c1ccccc1", + "O=C(Nc1ccc2c(c1)COC2=O)c1ccc(OC(F)(F)C(F)C(F)(F)F)cc1", + "O=C1NC(=O)/C(=C/c2ccc3nccc(-c4ccncc4)c3c2)S1", + "O=C(Nc1ccc2c(=O)c3ccccc3oc2c1)c1cccs1", + "O=C1NC(=O)c2c(O)c(-c3ccccc3)c(O)c3cccc1c23", + "CC(=O)O/N=C1/C(c2c(O)[nH]c3cc(Br)ccc23)=Nc2ccccc21", + "Nc1[nH]ncc1-c1cc(Cl)ccc1Oc1cc(F)c(S(=O)(=O)Nc2cscn2)cc1Cl", + "COc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)Nc1ccc(F)c(Cl)c1", + "COc1ncc(Cl)cc1S(=O)(=O)Nc1ccc(F)c(C#Cc2cnc(N)nc2)c1F", + "C[C@@H](Oc1ccc2c(-c3ccc(F)cc3Cl)cc(=O)oc2c1)C(=O)O", + "O=C(Nc1ccc(Cl)c(-c2nc3ccccc3[nH]2)c1)c1ccco1", + "N#Cc1c(NC(=O)c2cc(-c3ccccc3Cl)on2)sc2c1CCC2", + "O=C(Nc1cccc2ncccc12)c1ncn(-c2ccc(Cl)cc2)n1", + "O=c1[nH]nc(SCc2cccc(F)c2)n2nc(-c3ccc(F)cc3)cc12", + "O=C(Nc1ccn(Cc2ccc(O)cc2C(F)(F)F)n1)c1c(F)cccc1F", + "N#C/C(=C\\c1cn(-c2ccccc2)c2ccccc12)C(=O)O", + "O=C(O)c1cc(-c2c[nH]c3ccccc23)nc2ccccc12", + "Cc1c(Sc2nc3ccccc3s2)c(=O)[nH]c2cc3c(cc12)OCO3", + "COC(=O)c1ccc2nc(NC(=O)c3cc4ccccc4o3)sc2c1", + "O=c1c2ccccc2nc(S)n1-c1cccc2ccccc12", + "O=C(Nc1nc2ccccc2s1)c1ccc2ccccc2c1", + "N#Cc1c(-c2cccs2)c2c([nH]c1=O)-c1ccccc1CC2", + "O=c1ncnc2[nH]c(-c3ccccc3)c(-c3ccccc3)nc1-2", + "O=[N+]([O-])c1ccc(Nc2ccccc2-c2ccccc2)c2nonc12", + "c1cncc(-c2ccnc3nc(-c4c[nH]c5ccccc45)nn23)c1", + "c1cnc2oc(Nc3ccc(Nc4nc5cccnc5o4)cc3)nc2c1", + "COc1cc(=O)n(-c2ccccc2)nc1C(=O)Nc1ccc(Br)cc1F", + "CC#CC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1", + "Cc1cc(NC(=O)c2cn(-c3ccc(C#N)cc3)cn2)ccc1Br", + "Brc1ccc(OCc2nnc3sc(C4COc5ccccc5O4)nn23)cc1", + "O=C(NC(c1ccccc1)c1nn[nH]n1)c1ccn(-c2ccc(Cl)cc2Cl)n1", + "Cn1c(=O)c(C(=O)c2ccc(S(C)(=O)=O)c(Cl)c2Cl)c(O)c2ccccc21", + "Cc1c[nH]c2nccc(Oc3c(F)cc(Nc4cc(Cl)nc(N)n4)cc3F)c12", + "Cn1c(SCc2nnnn2-c2ccc(C(F)(F)F)cc2)nnc1-c1ccccc1Cl", + "C[C@](O)(COc1ccc(Cl)c(F)c1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1", + "Cc1nn(-c2ncnc3nc[nH]c23)c2c1C(c1ccc(F)cc1Cl)CC(=O)N2", + "O=C1NN(c2ccccc2)C(=O)/C1=C/C=C/c1ccccc1Cl", + "O=C(Nc1ccc(Oc2ccccc2)cc1)c1ccnc(Cl)c1", + "NC(=O)c1ccccc1NC(=O)c1cccc2c(Cl)cccc12", + "Cc1cc(C(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)on1", + "CC(=O)c1ccc(NC(=O)c2c[nH]c3ccc(Cl)cc3c2=O)cc1", + "NC1=C(c2nc(=O)c3ccccc3[nH]2)C(=O)CN1c1ccc(Cl)cc1", + "COc1ccc2nc(-c3ccc(Cl)c(NC(=O)c4cccs4)c3)cn2n1", + "CCOC(=O)c1c(C)nc2sc3c(=O)nn[nH]c3c2c1-c1ccc(Cl)cc1", + "O=C(NNS(=O)(=O)c1ccccc1F)c1cc(F)cc(-c2ccccn2)c1", + "O=C(CC(C(=O)O)c1c[nH]c2ccccc12)c1ccc(F)cc1F", + "Cc1nc2ccccc2cc1C(=O)Nc1ccc(C(F)(F)F)cc1", + "O=C(NCc1ccc(-c2ccco2)nc1)c1cccc(C(F)(F)F)c1", + "O=C(Nc1ccc(OC(F)F)cc1F)c1cccc(Nc2ncccn2)c1", + "NC(=O)c1cccc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)c1", + "O=C1NC(Nc2nc3ccccc3s2)(C(F)(F)F)C(=O)N1Cc1ccccc1", + "Cc1ccc(S(=O)(=O)Nc2ccc(-n3nc(C(F)(F)F)cc3C(F)(F)F)cc2)cc1", + "N#Cc1c(Oc2cccc(OS(=O)(=O)CCCC(F)(F)F)c2)cccc1C(F)(F)F", + "Cc1c(C#N)cccc1C(=O)Nc1cn[nH]c1-c1ccccc1F", + "Cc1ccccc1-c1noc(-c2cc(-c3ccc(F)cc3)n[nH]2)n1", + "O=C(O)c1ccc(Nc2nc(Nc3cccc(C(=O)O)c3)ncc2F)cc1", + "O=C(O)c1ccc(Nc2nc(Nc3ccc(O)c(C(=O)O)c3)ncc2F)cc1", + "Cc1c(C(=O)Nc2ccc(F)cc2)cnc2nc(-c3cccnc3)nn12", + "N#Cc1ccc(-c2c(-c3ncn[nH]3)sc(N3CCOCC3)c2C#N)c(F)c1", + "O=c1c2cnccc2cc2n1CCc1c-2[nH]c2ccccc12", + "N#Cc1cccc(C(=O)NCc2ccc(-c3ccoc3)nc2)c1", + "O=c1[nH]c2c(cnn2-c2ccccc2)c(O)c1-c1ccccc1", + "Cc1nc2oc(-c3ccccc3)nc2cc1NC(=O)c1ccoc1", + "CC(C(=O)Nc1ccccc1C#N)N1C(=O)c2ccccc2C1=O", + "N#Cc1c(-c2cccs2)[nH]c(SCc2cccc(CC(=O)O)c2)nc1=O", + "O=C1NC(c2ccc3c(c2)OCO3)Nc2c1sc(=S)n2-c1ccccc1", + "N#Cc1ccc(CSc2nc(=O)cc(-c3ccccc3)[nH]2)cc1", + "O=c1cc(-c2ccccc2)[nH]n1-c1nc(-c2ccccc2)cs1", + "O=C1NC(=NCc2cccs2)S/C1=C\\c1ccc2ncccc2c1", + "Nc1nonc1C(=O)N/N=C/c1c2ccccc2cc2ccccc12", + "Cc1ccccc1S(=O)(=O)Nc1nc2nc3ccccc3n2cc1C#N", + "Cc1nc(-c2cccc(NC(=O)c3ccc(-c4ncon4)cc3)c2)no1", + "c1ccc(OCc2nnc3sc(-c4cc5ccccc5[nH]4)nn23)cc1", + "c1ccc2c(c1)OCC(c1nn3c(Cn4nnc5ccccc54)nnc3s1)O2", + "O=C(O)c1c2c(nc3ccccc13)/C(=C/c1ccco1)CC2", + "CCc1cc2c(=O)c(-c3nc4ccccc4s3)coc2cc1O", + "O=C(O)c1cc(-c2ccc3c(c2)OCCO3)nc2ccccc12", + "OB(O)c1ccc(-n2c3ccccc3c3ccccc32)cc1", + "CNC(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl", + "O=C(N=C1SC2CS(=O)(=O)CC2N1c1ccc(Cl)cc1)c1ccc(Br)cc1", + "O=C(NCc1ccccc1Br)c1ccc(-c2cccnc2)nc1", + "O=C(Cc1csc(NC(=O)c2ccccc2)n1)Nc1cccc(Br)c1", + "Cc1cccc2c(CC(=O)NS(=O)(=O)c3cc(Br)cc(C#N)c3)c[nH]c12", + "COc1ccccc1Nc1nc2nonc2nc1N/N=C/c1ccc(Br)cc1", + "O=C(Cc1ccc2ccccc2c1)Nc1cccc(Br)c1", + "Cc1noc(C)c1-c1cc(Cl)c(Nc2ccccc2C(=O)O)c(Cl)c1", + "Cc1c(Cl)cccc1NC(=O)Cc1cc(-c2ccc(F)cc2)on1", + "O=C(NCCc1nc(-c2ccc3c(c2)OCO3)n[nH]1)c1ccc(F)c(Cl)c1", + "Cn1cc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(F)c(Cl)c2)cn1", + "O=C(Cc1ccc(Cl)cc1)Nc1cnc(-c2ccccc2)nc1", + "N#Cc1nc(Cc2ccccc2)oc1NCc1ccccc1Cl", + "Cc1cccc(-c2nc(C#N)c(NCc3ccccc3Cl)o2)c1", + "COc1ccccc1C(=O)Nc1cnc(-c2ccc(Cl)cc2)nc1", + "Cc1cc(C)c2c3c(oc2n1)C(=O)N(c1cccc(Cl)c1)CC(=O)N3", + "Cc1ccc(C(=O)NC(=S)Nc2ccc3c(c2)C(=O)N(C)C3=O)cc1Cl", + "O=C(Nc1ccccc1)NS(=O)(=O)c1cnccc1Sc1ccccc1Cl", + "O=C(Nc1nnc(SCc2ccccc2Cl)s1)C1COc2ccccc2O1", + "O=C1c2ccccc2CCC1C1(O)C(=O)Nc2ccc(Cl)cc21", + "COC(=O)C1C(=O)c2ccccc2N=C1SCc1ccccc1Cl", + "CC(=O)c1ccc(NC(=O)C2Cc3ccc(Cl)cc3C(=O)O2)cc1", + "O=C(NCc1ccccc1-c1ccsc1)c1cccc(Cl)c1", + "O=C(Nc1cc(F)ccc1F)C(c1ccccc1)n1cccc1", + "COc1ccc2nccc(C(=O)Nc3cccc(OC(F)F)c3)c2c1", + "O=C(CSC1CC(=O)N(c2ccc(F)cc2)C1=O)Nc1cccc(F)c1", + "Cc1csc(-c2ccc(CNC(=O)c3cc(F)cc(F)c3)cc2)n1", + "Cc1nn2c(CNS(=O)(=O)c3cc(F)cc(F)c3)c(-c3ccccc3)nc2s1", + "O=C(Cc1c[nH]c2ncccc12)N1CCc2c1cccc2C(F)(F)F", + "Cc1cc(C(=O)Nc2ccc(OC(F)F)c(F)c2)nn1-c1ccccc1", + "Cc1cc(-n2c(=O)[nH]c(=O)n(C)c2=O)ccc1Oc1ccc(SC(F)(F)F)cc1", + "Cc1cc(-n2c(=O)[nH]c(=O)n(C)c2=O)ccc1Oc1ccc(S(=O)(=O)C(F)(F)F)cc1", + "O=C(NCC(O)c1ccc(-c2cccs2)o1)c1ccc(OC(F)(F)F)cc1", + "C[C@](O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1", + "CC(O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1", + "O=C(NCc1ccc(F)cc1)c1cnc(-c2ccccc2)[nH]c1=O", + "N#Cc1ccc(C(=O)NC2CCN(c3ccc(F)cc3)C2=O)cc1", + "O=C(Nc1cnc(-c2ccncc2F)c(-c2cccnc2)n1)C1CC1", + "C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)C=CSC(N)=N1", + "O=S(=O)(Nc1cccc(F)c1)c1ccc(-c2ccccc2)cc1", + "CC(=O)C1=C(O)C(=O)N(c2ccc(O)cc2)C1c1cccc(F)c1", + "O=C(Nc1ccccc1)c1ccc(NC(=O)c2cccs2)cc1", + "O=C(N/N=C/c1c(O)ccc2ccccc12)c1ccccc1O", + "N#C/C(=C\\c1ccc(O)c(O)c1)C(=O)N1CCc2ccccc21", + "O=C(COC(=O)c1cccnc1)Nc1ccc2ccccc2c1", + "COC(=O)Nc1nc(-c2ccccc2)c(C(=O)c2ccccc2)s1", + "O=C(N/N=C/c1ccc(O)c(O)c1)c1cc2ccccc2cc1O", + "O=C(Nc1cc(O)cc(C(=O)O)c1)Nc1ccc2ccccc2c1", + "CC(=O)Nc1nc(-c2ccc3c(c2)Cc2ccccc2-3)cs1", + "O=C(Nc1cn[nH]c1-c1ccccc1)c1ccc2[nH]ccc2c1", + "O=C(Nc1nc2ccccc2[nH]1)c1cccc(-n2cccc2)c1", + "c1ccc2c(c1)OCCC2c1nc(-c2ccc3nc[nH]c3c2)no1", + "Nc1cccc(-c2cc3c(Oc4cccc(O)c4)ncnc3[nH]2)c1", + "O=C(Nc1ccccc1NC(=O)c1ccncc1)c1ccncc1", + "COc1ccccc1-c1noc(-c2cc(-c3ccccc3)n[nH]2)n1", + "COc1cccc(-c2cc(=O)n3[nH]c(-c4ccccc4)nc3n2)c1", + "O=C(Nc1ccccc1C(=O)Nc1ccccn1)c1cccnc1", + "O=C(Nc1ccccc1NC(=O)c1cccnc1)c1cccnc1", + "N#Cc1ccc(-c2ccc(S(=O)(=O)Nc3cccc(N)n3)cc2)cc1", + "CC(NC(=O)Nc1ccc2c(c1)C(=O)NC2=O)c1ccc(C#N)cc1", + "O=C(O)c1ccc(Nc2ccnc(Nc3cccc(C(=O)O)c3)n2)cc1", + "O=C(O)c1ccc(Nc2nccc(Nc3cccc(C(=O)O)c3)n2)cc1", + "O=C(O)c1cccc(Nc2ccnc(Nc3ccccc3C(=O)O)n2)c1", + "O=C(O)c1cccc(Nc2ccnc(Nc3cccc(C(=O)O)c3)n2)c1", + "O=C(O)c1ccc(Nc2nccc(Nc3ccc(O)c(C(=O)O)c3)n2)cc1", + "O=C(O)c1cccc(Nc2nccc(Nc3ccc(O)c(C(=O)O)c3)n2)c1", + "O=C(O)c1cc(N=Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O", + "Cc1c(-c2cccc(NC(=O)c3cccs3)c2)nc2ncccn12", + "Cn1nccc1C(=O)Nc1ccc(-c2nc3ccccc3s2)cc1", + "Nc1ccc2nc(SCc3ccc(C(=O)Nc4nccs4)cc3)sc2c1", + "O=C(Nc1ccc(-n2ccnc2)cc1)c1ccc(-n2cnnc2)cc1", + "O=C(Nc1ccc(Nc2ncccn2)cc1)c1cn[nH]c1-c1ccco1", + "Nc1nc(N)c2nc(-c3cccc(O)c3)c(-c3cccc(O)c3)nc2n1", + "CSc1nnnn1-c1ccc(C(=O)Nc2nc(-c3ccccc3)cs2)cc1", + "c1ccc2c(c1)nc1[nH]nc(SCCSc3n[nH]c4nc5ccccc5n34)n12", + "O=C(O)/C=C/c1ccc(O)c(O)c1/C(=C\\c1ccc(O)c(O)c1)C(=O)O", + "O=C(O)/C=C/c1ccc2c(c1)OC(C(=O)O)C(c1ccc(O)c(O)c1)O2", + "O=C(O)C1=Cc2cc(O)c(O)cc2C(c2ccc(O)c(O)c2)C1C(=O)O", + "COc1cccc(C2(C(=O)NS(=O)(=O)c3cc(Br)cc(C#N)c3)CC2)c1", + "Cc1cc2c(cc1C)C(C(=O)NS(=O)(=O)c1cc(Br)cc(C#N)c1)CO2", + "CCC(=O)N1c2ccc(Br)cc2-c2nnc(SC)nc2OC1c1ccsc1", + "COc1cc(C(=O)NCCc2nc(-c3cccc(Cl)c3)no2)ccc1Cl", + "Cc1noc(C)c1-c1cc(Cl)c(Nc2ccccc2C(=O)NO)c(Cl)c1", + "O=C(/C=C/c1ccccc1)NC(NC(=S)Nc1ccc(Cl)cc1)C(Cl)(Cl)Cl", + "O=C(COc1ccc(Cl)cc1)NCc1cncc(-c2ccco2)c1", + "N#Cc1ccc(C(=O)OCC(=O)NCCc2ccc(Cl)cc2)cc1", + "O=C(NN1C(=O)C2C3C=CC(C4CC34)C2C1=O)c1ccc(Cl)cc1", + "Cc1cc2c(cc1CC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1Cl)OCO2", + "Cc1nc(-c2cccc(NC(=O)Cc3ccc(Cl)cc3)c2)cs1", + "Cc1cc2c(cc1Cl)Nc1cc(-c3ccccc3)nnc1N2C", + "C[C@H](Nc1ccc(C#N)n(C)c1=O)c1cc2cc(Cl)ccc2[nH]c1=O", + "O=C(NCCNC(=O)c1cccnc1Cl)c1ccc2ccccc2n1", + "Cc1nnc(SCc2nc3ccccc3c(=O)n2-c2ccccc2Cl)n1N", + "O=C(Nc1cccc(Cl)c1)Nc1ncc(CCNc2ncnc3ccsc23)s1", + "C[C@H]1C[C@H](NC(=O)c2ccc(-c3noc(C(F)F)n3)cc2)c2ccsc2S1(=O)=O", + "O=C(NCCn1nc(-c2cccnc2)ccc1=O)Nc1ccc(F)cc1F", + "O=C(Nc1cccc(N2CCCC2=O)c1)c1ccc(C(F)(F)F)cc1", + "CN1C(=O)CCc2cc(NC(=O)c3ccc(C(F)(F)F)cc3)ccc21", + "O=C(CCCn1nnc2ccccc2c1=O)Nc1ccc(C(F)(F)F)cc1", + "O=C(Cc1ccc(OC(F)(F)F)cc1)N1CCc2nc3cc[nH]n3c(=O)c2C1", + "Cc1nn(-c2cccc(C(F)(F)F)c2)c2sc(C(=O)NCC3CNC(=O)O3)cc12", + "O=S(=O)(NCCn1ccn2nc(-c3ccco3)cc12)c1ccc(C(F)(F)F)cc1", + "Cc1c(O)c2c(=O)n(C3CC3)c(=O)n(-c3ccc(I)cc3F)c2n(C)c1=O", + "O=C(Cc1ccc(F)cc1)NCc1ccc(-c2ccoc2)nc1", + "O=C(NC(Cc1c[nH]c2ccccc12)C(=O)O)c1ccc(F)cc1", + "O=C(COc1ccc(F)cc1)NCc1ccnc(-c2ccco2)c1", + "O=C(CCSc1ccc2ccccc2n1)Nc1ccc(F)cc1", + "O=C(NC1CC1)c1nc(Nc2ccc(F)cc2)c2ccccc2n1", + "COc1ccc(CN(c2ncns2)S(=O)(=O)c2ccc(F)c(C#N)c2)c(OC)c1", + "Cn1c(SCc2ccc(F)cc2)nnc1-c1c[nH]c2ccccc12", + "COc1cc2c(cc1I)ncc1[nH]c(=O)n([C@H](C)c3ccccn3)c12", + "O=C(NCc1ccccc1)c1cnnc(-c2ccccc2)c1", + "Cc1ccc2nc(NC(=O)Cc3noc4ccc(C)cc34)sc2c1", + "O=C(NC1COc2ccccc2C1)c1n[nH]c(=O)c2ccccc12", + "Cn1ccnc1-c1cccc(NC(=O)c2cccc3c2OCO3)c1", + "CNC(=O)c1cccc(NC(=O)c2cc3ccccc3[nH]c2=O)c1", + "Cn1c(=O)cc(C(=O)Nc2ccc(C(N)=O)cc2)c2ccccc21", + "COc1ccc(O)c(-c2csc3nc(COc4ccccc4)nn23)c1", + "O=C1CCc2cc(NC(=O)c3ccc4c(c3)OCC(=O)N4)ccc2N1", + "O=C(O)CCC(=O)Nc1ccc2c(cnn2C(=O)c2ccccc2)c1", + "O=C(O)CC(Nc1nc(-c2ccccc2)nc2ccccc12)C(=O)O", + "CC(=O)c1cccc(NC(=O)Cn2nc(-c3ccco3)ccc2=O)c1", + "C/C(=N\\NC(=O)c1c(-c2ccccc2)noc1C)c1ccc(C(=O)O)s1", + "Cc1ccc(Nc2cc(-c3ccccc3)nc3ncnn23)cc1", + "O=C1NNc2nc(CN3Cc4ccccc4C3)nc3cccc1c23", + "Cn1ccc(C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)n1", + "O=C(N/N=C/c1cccnc1)c1[nH]nc2c1CCc1ccccc1-2", + "Cc1ccc(-c2oncc2-c2nnnn2-c2ccc(C)cc2)cc1", + "Cn1ncc2c(=O)[nH]c(Nc3cccc(Oc4ccccc4)c3)nc21", + "Cc1ccn(-c2cccc(NC(=O)c3cc(-c4ccoc4)n[nH]3)c2)n1", + "Cc1cc2nc3c(=O)n(Cc4ccccc4)c(=O)nc-3[nH]c2cc1N", + "O=C(NCCn1nnc2ccccc2c1=O)c1c[nH]c2ccccc12", + "O=C(Cc1csc(-c2ncccn2)n1)NCc1ccc2c(c1)CC(=O)N2", + "O=C(Nn1cnnc1)c1ccc(N2C(=O)C3C4C=CC(C4)C3C2=O)cc1", + "O=c1[nH]c2ccc(S(=O)(=O)N3Cc4cnn(-c5ccccc5)c4C3)cc2[nH]1", + "NS(=O)(=O)c1ccc(NC(=O)CSc2nnc3ccc4ccccc4n23)cc1", + "COc1nccnc1NS(=O)(=O)c1ccc(NC(=O)/C=C/c2ccc([N+](=O)[O-])s2)cc1", + "Cc1nn2c(CNC(=O)c3cccnc3)c(-c3ccccc3)nc2s1", + "Cc1ccc(-c2cc(C(=O)N/N=C/c3c[nH]c4ccccc34)n[nH]2)s1", + "NC1=NC(c2cn[nH]c2-c2ccccc2)n2c(nc3ccccc32)N1", + "Cc1ccc(SCc2nc3ccccc3cc2C(=O)O)cc1", + "O=C(O)CCc1nc(-c2ccccc2)c(-c2ccccc2)o1", + "Cc1ccccc1C(=O)NCc1ccc(C(=O)c2ccco2)s1", + "COC(=O)c1ccc(C(=O)NCc2cc(-c3ccoc3)cs2)cc1", + "Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)O)c2ccccc12", + "CN(c1ccccc1C(=O)O)S(=O)(=O)c1cccc2ccccc12", + "CC1(C(=O)Nc2ccccc2C(=O)O)Cc2ccccc2C(=O)O1", + "COc1ccc(OCC(=O)Nc2cc(=O)oc3ccccc23)cc1", + "O=S(=O)(O)Oc1ccc(C(c2ccc(OS(=O)(=O)O)cc2)c2ccccn2)cc1", + "Cc1cc(Br)cc(C)c1NC(=O)Cn1nc(-c2ccccc2)oc1=S", + "Cn1ncc(Cl)c1-c1cc(C(=O)N[C@H](CN)Cc2ccc(F)c(F)c2)oc1Cl", + "CC(=O)N1CCCc2ccc(NC(=O)c3ccc(Cl)cc3Cl)cc21", + "Clc1cc2c(NC3CCCC3)nnc(-c3ccncc3)c2cc1Cl", + "Nc1ccc(-c2cc(Cl)c(Cl)c3[nH]c4c(c23)CN(C(=O)CO)CC4)cn1", + "O=C(CCc1ccc2[nH]ccc2c1)NCc1ccc(F)c(Cl)c1", + "Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1", + "CCc1nnc(-c2ccc(=O)n(CC(=O)NCc3ccc(F)c(Cl)c3)c2)o1", + "Cc1nc(Nc2ccc(F)cn2)sc1C(=O)NCCc1ccc(Cl)cc1", + "O=C(CC(c1ccccc1)n1cccc1)Nc1ccc(Cl)cn1", + "O=C(Nc1ccc(Cl)cn1)C(Cc1ccccc1)n1cccc1", + "Cc1cc(C(=O)NCc2ccc(Cl)cc2)n(-c2ccccc2)n1", + "O=C(Nc1ccc(Cl)nc1)C(Cc1ccccc1)n1cccc1", + "O=C(CC(c1ccccc1)n1cccc1)Nc1ccc(Cl)nc1", + "COc1ccc(Cl)cc1NC(=O)Nc1cc(C)nc2ccccc12", + "O=C(NCc1ccc(Cl)cc1)NCc1ccc(-c2ccoc2)nc1", + "CC(C)C(=O)Nc1ccc(-c2nc(-c3ccc(Cl)cc3)no2)cc1", + "COc1cc(Cl)cc(C(=O)NCCc2nc(-c3ccccn3)cs2)c1", + "Cc1ccc(C)c(N2C(=O)CS/C2=N\\NC(=O)c2ccccc2Cl)c1", + "COc1cc(Cl)cc(C(=O)NCCc2nnc(-c3ccccc3)o2)c1", + "Nc1cc(Cl)c(S(=O)(=O)Nc2ccccc2)cc1S(=O)(=O)Nc1ccccc1", + "O=S(=O)(NCCc1ccccc1)c1ccc(Cl)c2ccccc12", + "CC(NS(=O)(=O)c1ccc(Cl)c2ccccc12)c1ccccc1", + "COC(=O)c1sc2ccccc2c1S(=O)(=O)Nc1cc(C)c(Cl)cc1OC", + "Cc1ccc(N2CC(CNC(=O)c3c(F)cccc3F)OC2=O)cc1", + "COc1ccc(NC(=O)c2c(F)cccc2F)cc1N1CCCC1=O", + "COC(=O)c1c(NC(=O)c2c(F)cccc2F)sc2c1CCN(C(C)=O)C2", + "O=c1[nH]cnc2c(N3CCC(c4ccc(F)c(F)c4)CC3)nccc12", + "Cn1cc(-c2cc(CNC(=O)Cc3ccc(F)cc3F)ccn2)cn1", + "Cc1cc(C)n(-c2ccc(C(=O)NCc3cc(F)cc(F)c3)cn2)n1", + "Cn1c(=O)[nH]c2ncc(-c3cccc(C(=O)NC4(C(F)F)CC4)c3)cc21", + "Cc1cc(Nc2nc(N[C@@H](C)c3ccc(F)cc3)c(C#N)cc2F)n[nH]1", + "Cc1cc(C)cc(NC(=O)Cn2c(C(F)(F)F)nc3ccccc32)c1", + "CN(CC(=O)NCc1ccc(OC(F)(F)F)cc1)c1nc2ccccc2s1", + "Cn1nc(-c2cccnc2)cc1CNC(=O)Nc1ccc(C(F)(F)F)cc1", + "CC(C)(C)c1nc2c3cc[nH]c(=O)c3c3cc(F)ccc3c2[nH]1", + "Cc1ccn2c(NC(=O)C3CC3)c(-c3ccc(F)cc3)nc2c1", + "Cc1ccc(S(=O)(=O)n2ccn(CC(=O)Nc3cccc(F)c3)c2=O)cc1", + "Nc1nnc(CC(=O)N/N=C/c2ccccc2OCc2ccccc2F)s1", + "Cc1nnc2ccc(NCCn3nc(-c4ccc(F)cc4)ccc3=O)nn12", + "O=C(COc1ccccc1F)NCC(O)c1ccc(-c2cccs2)s1", + "O=C(Cc1ccccc1)NCC(=O)OCC(=O)c1ccc(F)cc1", + "CC1(C)OC(c2ccc(S(N)(=O)=O)cc2)=C(c2cccc(F)c2)C1=O", + "Cc1ccc(N2C(=O)CCSC23C(=O)Nc2ccccc23)cc1", + "Cc1ccc2nc(NC(=O)Cc3ccc4c(c3)CCO4)sc2c1", + "O=S(=O)(NCc1cccnc1)c1ccc2cccc3c2c1CC3", + "Cc1ccc(C(=O)Nc2nc(COc3ccccc3)cs2)cc1", + "Cc1ccc(-c2ccc(S(=O)(=O)Nc3cccnc3)cc2)cc1", + "O=C(Nc1nccs1)c1ccc(OCCc2ccccc2)cc1", + "Cc1ccc2c(c1)NC(=O)c1cc(NC(=O)C3CC3)ccc1O2", + "O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1cc2ccccc2[nH]1", + "C#CCOc1ccccc1/C=N/NC(=O)C(O)c1ccccc1", + "O=C(O)c1cccc(-c2ccc(CNCc3cccnc3)o2)c1", + "Cc1oncc1CNC(=O)c1ccc(Oc2ccccc2)cc1", + "O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)c1ccccc1", + "CCC(=O)Nc1ccc(-c2nc3c(C)cccc3c(=O)o2)cc1", + "N#Cc1cccc(C(=O)OCC(=O)NCCc2ccccc2)c1", + "CC1(C)CC[S+]([O-])c2ccc(C#Cc3ncc(C(=O)O)cn3)cc21", + "CCc1cccc2sc(NC(=O)C3COc4ccccc4O3)nc12", + "CC(C)(Oc1cc2c(cc1-c1cncc(C#N)c1)CCO2)C(=O)O", + "COc1c(C)c(C(=O)c2ccc(N)c(C(=O)O)c2)n2ccccc12", + "O=C1c2ccccc2C(O)N1CCN1C(=O)c2ccccc2C1O", + "COC(=O)c1cccc(NC(=O)Cc2noc3ccc(C)cc23)c1", + "Cc1cc(OC2CN(C(=O)c3ccc4[nH]ccc4c3)C2)cc(=O)o1", + "COc1ccc(C2(C(=O)Nc3cc(-c4ccco4)no3)CC2)cc1", + "CC(=O)c1ccc(C(=O)NCCn2ccc3ccoc3c2=O)cc1", + "COC(=O)c1ncn(-c2ccc(OC)cc2)c1-c1ccccc1O", + "Cc1occc1C(=O)NNC(=O)COc1ccc2ccccc2c1", + "Cc1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc(C)o2)o1", + "COc1ccc(NC(=O)c2c[nH]c3ccccc3c2=O)c(OC)c1", + "CC(=O)NS(=O)(=O)c1ccc(-c2c(-c3ccccc3)noc2C)cc1", + "C[S+]([O-])Cc1cccc(C(=O)NS(=O)(=O)c2cccc3ncccc23)c1", + "NC(=O)c1cccc(CCNC(=O)c2ccc3nccnc3c2)c1", + "Cn1c(CNC(=O)Cc2noc3ccccc23)nc2ccccc21", + "CNC(=O)CNC(=O)c1cc(-c2ccccn2)nc2ccccc12", + "O=C(Cn1nc(C2CC2)ccc1=O)Nc1cccc2ncccc12", + "COc1ccc(/C=N/NC(=O)c2cc(-c3ccccc3)n[nH]2)cc1", + "O=C(NCCNC(=O)c1cnccn1)c1ccc2ccccc2c1", + "Cn1nc(-c2cccc(NC(=O)Nc3ccccc3)c2)ccc1=O", + "Cc1cccnc1NC(=O)Cn1cnc(-c2ccccc2)cc1=O", + "Cc1ccc(NC(=O)c2[nH]cnc2C(=O)Nc2ccccc2)cc1", + "Cc1ccc(C(=O)Nc2sc(Nc3ccccc3)nc2C(N)=O)cc1", + "CN(Cc1ccncc1)C(=O)c1cn[nH]c1-c1ccc2c(c1)OCO2", + "COc1ccc(Nc2nccc(Nc3cccc(C(=O)O)c3)n2)cc1", + "Cc1ccc(/C=N/NC(=O)c2ccc(C(=O)N/N=C/c3ccc(C)s3)o2)s1", + "O=C(Cn1nnc2ccccc2c1=O)N[C@@H](Cc1ccccc1)C(=O)O", + "O=C(Cn1nnc2ccccc2c1=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O", + "Cc1cccc(Nc2ncnc3c2sc2c(C)cc(C)nc23)c1", + "Cc1cc(C)n(-c2ccc(NC(=O)c3[nH]nc4ncccc34)cc2)n1", + "O=C(NCc1nc2ccccc2[nH]1)c1ccc2nc(C3CC3)cn2n1", + "O=C(Nc1cccn2nnnc12)C(Cc1ccccc1)n1cccc1", + "Cn1nc(C(=O)N2CCc3nc4cc[nH]n4c(=O)c3C2)c2ccccc21", + "CC1=C(C(=O)OCc2ccccc2)C(c2ccccn2)n2nnnc2N1", + "O=C(CCc1nc(-c2ccco2)no1)NCc1ccnc(-n2ccnc2)c1", + "Cc1ccc(-c2nnc(SCc3noc(CCC(=O)Nc4nccs4)n3)o2)cc1", + "CCn1c2ccccc2n2c(SCc3nc4ccccc4[nH]3)nnc12", + "CCC(c1ccccc1)c1c(O)c2ccccc2oc1=O", + "COc1ccc(-c2coc3cc(O)cc(OC)c3c2=O)cc1OC", + "CC(=O)C1=C(O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3[C@]2(C)C1=O", + "COc1ccc(-c2cc(=O)c3c(O)c(OC)c(OC)cc3o2)cc1O", + "COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O)cc3o2)cc1OC", + "COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O)c(OC)c3o2)cc1", + "CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(C(C)=O)C(=O)C12C", + "COc1cc(O)c2c(=O)c(OC)c(-c3ccc(OC)c(O)c3)oc2c1", + "CC(=O)C1=C(O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3[C@@]2(C)C1=O", + "COc1cc2c(c(O)c1OC)C(=O)c1c(cc(C)c(O)c1OC)C2=O", + "COc1cc(-c2coc3cc(O)c(OC)c(O)c3c2=O)cc(O)c1OC", + "O=C(/C=C/c1ccc(O)c(O)c1)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O", + "COc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](OC(C)=O)C2=O", + "COc1ccc(-c2oc3cc(O)c(OC)c(O)c3c(=O)c2OC)cc1O", + "COc1cc2oc(-c3ccc(O)c(O)c3)c(OC)c(=O)c2c(O)c1OC", + "COc1cc(-c2cc(=O)c3c(O)c(OC)c(O)cc3o2)cc(O)c1OC", + "O=C(C=Cc1ccc(O)c(O)c1)OC(Cc1ccc(O)c(O)c1)C(=O)O", + "COCc1c(O)c(C(=O)O)c(C)c2c1OC(=O)c1c(C)cc(O)c(O)c1O2", + "FC(F)(F)c1nnc2ccc(NCC3(c4cccc(Br)c4)CCOCC3)nn12", + "Cc1cc2nc3n(c2cc1C)C(CS(=O)(=O)c1ccc(Br)cc1)CS3", + "Cc1cc2c(cc1S(=O)(=O)N1CCCc3cc(Br)ccc31)NC(=O)CO2", + "CC1(C)c2cc(Cl)ccc2N(CCc2nn[nH]n2)c2ccc(Cl)cc21", + "CC(C)C(=O)Nc1cccc(C(=O)OCc2ccc(Cl)c(Cl)c2)c1", + "O=C(Nc1cnccc1Cl)N1CCN(Cc2ccc3c(c2)OC(F)(F)O3)CC1", + "Cc1ccc(C2CC2C(=O)NNC(=S)Nc2ccc(F)c(Cl)c2)cc1", + "O=C(CCc1ccc2cc[nH]c2c1)NCc1cccc(Cl)c1", + "C/C(=N\\NC(=O)C1CC1c1ccccc1)c1ccccc1Cl", + "Cc1nc(-c2ccc(Cl)cc2)sc1CCNS(=O)(=O)c1ccccc1", + "CC1(C)COc2cc(NC(=O)c3cccc(Cl)c3)ccc2NC1=O", + "COc1ccc(CCC(=O)Nc2nc3ccc(Cl)cc3s2)cc1OC", + "CCOC(=O)c1ccc(NC(=O)c2cc3sc(Cl)cc3n2CC)cc1", + "CCCCc1cc(=O)oc2cc(OCC(=O)Nc3nccs3)c(Cl)cc12", + "Cc1nc2nccc(C(=O)NC3CC(c4ccc(Cl)cc4)C3)c2[nH]1", + "O=C(c1n[nH]c2ccccc12)N1CCN(c2ccc(Cl)cc2)CC1", + "O=C(NCc1ccc(Cl)cc1)N1CC(n2cnc3ccccc32)C1", + "COc1cc(Cl)cc(C(=O)NCCc2nc(-c3ccccc3)n[nH]2)c1", + "COc1cc(Cl)cc(C(=O)NCCc2cnn(-c3ccccc3)n2)c1", + "COc1cc2c(N[C@H](C)c3ccccn3)c(C(N)=O)cnc2cc1Cl", + "CC(=O)Nc1ccc(NC(=O)CN(C)c2nc3c(Cl)cccc3s2)cc1", + "Cc1nc2cc[nH]n2c(=O)c1CC(=O)NC1CCOc2c(Cl)cccc21", + "COc1ccc(Cl)cc1NC(=O)CSc1ccnc2c1c(=O)n(C)c(=O)n2C", + "Cc1ccc(NS(=O)(=O)c2cc(OCC(=O)Nc3nncs3)c(C)cc2Cl)cc1", + "Cn1ccnc1C1(CNC(=O)c2ccc(OC3CC3(F)F)cc2)NC(=O)NC1=O", + "O=C(CC1OCCc2ccccc21)NS(=O)(=O)Cc1cccc(F)c1F", + "Cc1sc(-c2cc(C(F)(F)F)on2)cc1S(=O)(=O)NCC(C)c1ccccc1", + "O=C(NCc1ccc(OC(F)(F)F)cc1)C1COCC(=O)N1Cc1cccs1", + "COc1ccc(N2CCCS2(=O)=O)cc1NC(=O)c1cccc(C(F)(F)F)c1", + "O=C(c1ccc(OC(F)(F)F)cc1)N1C[C@H]2C[C@@H]1CC2NS(=O)(=O)c1cccs1", + "COC(=O)N1CCc2ccc(NS(=O)(=O)c3ccc(OC(F)(F)F)cc3)cc2C1", + "Cc1nn(CCNC(=O)c2ccc(C(F)(F)F)nc2)c(C)c1-c1ccsc1", + "Cc1cc(C)n(C(CNC(=O)c2ccc(C(F)(F)F)nc2)c2ccsc2)n1", + "CC(C)[C@](O)(c1ccc2cc(OC(F)F)c(OC(F)F)cc2c1)c1cn[nH]n1", + "CC(C)[C@@](O)(c1ccc2cc(OC(F)F)c(OC(F)F)cc2c1)c1cn[nH]n1", + "O=C(Cc1ccc(F)cc1)NCc1ccc(C(=O)O)c(C2CC2)n1", + "CN1C(=O)CCc2cc(NC(=O)COc3ccc(F)cc3)ccc21", + "CCCCn1c(SCC(=O)O)nc2cc(-c3ccc(F)cc3)sc2c1=O", + "O=C(NCc1ccc(F)cc1)NCC(O)c1ccc(-c2ccco2)o1", + "CC(=O)NCCSc1c(-c2ccc(F)cc2)[nH]c2ccccc12", + "Cc1cccc(C(=O)NCCn2cc(-c3ccccc3)nn2)c1F", + "NC(=O)c1cccc2[nH]c(-c3ccc([C@@H]4CCCN4)cc3F)nc12", + "Cc1cccc(Nc2nc(=O)c(Cc3ccc(F)cc3)n[nH]2)c1C", + "Cn1nc(-c2ccccn2)cc1CNC(=O)Cc1ccc(F)cc1", + "Cn1nccc1-c1cncc(CNC(=O)Cc2ccc(F)cc2)c1", + "O=C(NCCc1coc(-c2ccc(F)cc2)n1)c1n[nH]c2c1CCC2", + "O=C(NCC(Cc1cccc(F)c1)n1cccc1)c1ccc(=O)[nH]n1", + "O=C(COc1ccc(F)cc1)NCCn1cc(-c2ccncc2)cn1", + "Cc1ccn2c(=O)c(NC(=O)Nc3ccc(C)c(F)c3)c(C)nc2c1", + "O=C(CCCc1ccccn1)Nc1cnc2ccccc2c1", + "Cc1ccc(C)c(NC(=O)Cn2cnc3ccccc3c2=O)c1", + "CNC(=O)CCNC(=O)c1ccccc1-c1ccccc1C#N", + "Cc1ccc2c(=O)c(C(=O)Nc3ccc(C)c(C)c3)c[nH]c2n1", + "Cn1cc(/C=N/NC(=O)C(O)c2ccccc2)c2ccccc21", + "COc1cccc(CC(=O)Nc2ccc(-c3ccn[nH]3)cc2)c1", + "Cc1cc(NNC(=O)OCc2ccccc2)c2ccccc2n1", + "CCOc1ccccc1C(=O)Nc1ccc(-c2ccn[nH]2)cc1", + "COc1ccc(C2Nc3ccccc3NC3=C2C(=O)NC3)cc1", + "O=C(Nc1cnn(C2CCOC2)c1)c1cccc2ccccc12", + "Cc1ccc(-c2cc(CC(=O)NCc3cccnc3)no2)cc1", + "Cc1cc(C)cc(NC(=O)Cn2cnc3ccccc3c2=O)c1", + "COc1ccc(NC(=O)C(c2ccccc2)n2cccc2)cn1", + "Cc1ccc(-c2nc(NC(=O)c3ccc(=O)n(C)c3)sc2C)cc1", + "CC1(C)Cc2nc3nc(S)n(-c4ccccc4)c(=O)c3cc2CO1", + "CCC(=O)Nc1ccc(SCc2nnc(-c3ccccc3)o2)cc1", + "Cc1onc(-c2ccccc2)c1C(=O)Nc1nc2c(s1)CCCC2", + "CCOc1ccc(C(=O)NCc2cncc(-c3cccs3)c2)cn1", + "CC(=O)Nc1cccc(Oc2nc(C)nc3sc4c(c23)CCC4)c1", + "Cc1cc(C)cc(NC(=O)CSc2ccc(-c3ccco3)nn2)c1", + "Cc1cccc(C)c1NC(=O)CSc1nc(=O)c2ccccc2[nH]1", + "CCC(=O)NC(=S)Nc1ccc(-c2nc3cc(C)ccc3o2)cc1", + "COc1ccccc1CCC(=O)Nc1cc(-c2cccnc2)no1", + "COc1ccc2c(=O)c(C(=O)NCCc3ccccn3)c[nH]c2c1", + "O=C(CCc1ccccc1)Nc1nnc(COc2ccccc2)o1", + "CCOc1ccc(CC(=O)Nc2cc(-c3cccnc3)no2)cc1", + "COc1ccccc1OCC(=O)N/N=C/c1c[nH]c2ccccc12", + "Cn1ccnc1-c1cccc(NC(=O)c2ccc(S(C)(=O)=O)cc2)c1", + "Cc1ccc(S(=O)(=O)NC(=O)c2cc(C)n(-c3ccccc3)n2)cc1", + "Cc1ccc(S(=O)(=O)NC(=O)c2ccn(Cc3ccccc3)n2)cc1", + "COc1cccc(OC)c1C(=O)Nc1nnc(-c2ccccc2C)s1", + "COc1ccc(/C(CC2OC(=O)c3ccccc32)=N/NC(N)=O)cc1", + "Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccco2)no1", + "COC(=O)c1ccc(C(=O)NCC(c2ccco2)n2cccn2)cc1", + "COC(=O)c1ccc(C(=O)NCCn2cc(-c3ccco3)cn2)cc1", + "COC(=O)c1ccc(C(=O)NCc2ccc(-c3ccnn3C)o2)cc1", + "Cc1noc(NC(=O)c2c(O)c3cccc4c3n(c2=O)CCC4)c1C", + "CNC(=O)C1Cc2ccccc2N1C(=O)Nc1ccc2c(c1)OCO2", + "NC(=O)c1cc(S(=O)(=O)Nc2ccc3cc(C4CC4)[nH]c3c2)ccc1O", + "COc1ccc(S(=O)(=O)Nc2cccnc2Nc2ccc(O)cc2)cc1", + "O=S(=O)(Nc1ccc2c(c1)OCCO2)c1ccc(-c2nnc(C3CCC3)o2)o1", + "Cc1ccc(C(=O)c2sc(NCc3ccccc3)nc2N)cc1", + "Cc1cccc(NC(=O)NCc2cncc(-c3ccsc3)c2)c1", + "Cc1ccccc1-c1nnc(NC(=O)CCc2ccccc2)s1", + "O=C(N/N=C/c1c[nH]c2ccccc12)c1csc2c1CCCC2", + "CCC(Sc1ccccc1)C(=O)Nc1nnc(-c2ccccc2)s1", + "CC(C)n1ncc2ccc(NC(=O)c3cc(-c4ccco4)[nH]n3)cc21", + "Cc1ccc(O)cc1Nc1ccnc(Nc2cccc(C(N)=O)c2)n1", + "CCOc1cccc(-c2cc(C(=O)N/N=C/c3cccnc3)[nH]n2)c1", + "Cc1ccc(-c2[nH]ncc2CNS(=O)(=O)c2cccc3nsnc23)cc1C", + "NC(=O)COc1ccc(C(=O)NCc2ccnc(-n3ccnc3)c2)cc1", + "COC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccc(-n2cnnn2)c1", + "Cc1cc(N=Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)c(N)cc1O", + "O=C1NC(=O)/C(=C\\c2c[nH]c(=O)c(-c3ccc(N4CCNCC4)nc3)c2)S1", + "CCc1nnc2sc(-c3ccc(OC)c(NS(=O)(=O)c4ccccc4)c3)nn12", + "CCn1c(SCc2cccnc2)nnc1-c1c[nH]c2ccccc12", + "Cc1ccccc1CNc1ccc(-c2nn3c(C)nnc3s2)cc1", + "O=C(NCCc1nc2ccccc2[nH]1)C(c1ccccc1)n1cnnn1", + "Cn1ccnc1C1(CNC(=O)c2ccc(-n3cc[nH]c3=O)cc2)NC(=O)NC1=O", + "O=C(O)c1ccc(CCNC(=O)C2Cc3ccccc32)cc1", + "O=S(=O)(Nc1ccc2oc3c(c2c1)CCCC3)c1ccccc1", + "Cc1ccccc1C(=O)NCC(O)c1ccc(-c2ccsc2)o1", + "CCOc1ccc(-c2oncc2-c2ccc(OC)cc2)c(O)c1", + "COc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1OC", + "COc1ccccc1Oc1ccc(N2CC(C(=O)O)CC2=O)cc1", + "COc1ccc(C(=O)NCC(O)(c2ccoc2)c2ccco2)cc1", + "O=C(/C=C/c1ccc(O)cc1)N[C@@H](Cc1ccc(O)cc1)C(=O)O", + "O=C(N[C@@H](Cc1ccccc1)C(=O)O)C1COc2ccccc2O1", + "COc1cccc(C(=O)NCC(O)c2ccc(-c3ccco3)o2)c1", + "O=C(NCC1COc2ccccc2O1)C1COc2ccccc2O1", + "COC(=O)c1cc(-c2cc3c(cc2C(=O)O)OCO3)n2c1CCCC2", + "CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)N)C(=O)[C@@]12C", + "O=C(NCCCCNC(=O)c1cccc(Cl)c1)c1cccc(Cl)c1", + "CS(=O)(=O)N1CCCc2ccc(NC(=O)COc3ccc(Cl)cc3Cl)cc21", + "COc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)c(Cl)cc2Cl)cc1", + "CNCCCOc1cc(F)c(-c2c(Cl)nc3ncnn3c2N[C@@H](C)C(F)(F)F)c(F)c1", + "CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O", + "O=C(CNC(=O)c1cncc(-c2ccc(Cl)cc2)c1)NCC1CC1", + "CC(=O)N1CC(C)(C)c2ccc(NC(=O)c3cccnc3Cl)cc21", + "Cc1cc(Cl)ccc1OCC(=O)NCCc1nc2ccccc2[nH]1", + "O=C(Nc1ccc(C(=O)N2CCCC2)cc1)Nc1cccc(Cl)c1", + "O=C(Nc1cccc(N2CCCCC2=O)c1)Nc1ccccc1Cl", + "CN1C(=O)CCc2cc(NC(=O)NCc3ccc(Cl)cc3)ccc21", + "O=c1[nH]c2nc(NCc3ccccc3Cl)ncc2c(=O)n1C1CCCC1", + "Cn1ccnc1C1(CNC(=O)[C@@H]2C[C@H]2c2ccc(Cl)cc2)NC(=O)NC1=O", + "O=C(O)[C@H]1CN(Cc2ccccc2)C[C@@H]1c1ccc(Cl)cc1", + "CCC(CO)NC(=O)c1ccccc1C(=O)c1ccc(Cl)cc1", + "O=C(O)CC(CNC(=O)OCc1ccccc1)c1ccc(Cl)cc1", + "O=C(NCCc1cccc(F)c1F)c1cc(=O)[nH]c2c1CCCC2", + "O=C(Nc1ccccc1)C1CCN(S(=O)(=O)c2cccc(F)c2F)CC1", + "CCc1c(C(=O)NNC(=O)C(O)c2cc(F)cc(F)c2)ccc(O)c1C", + "CCc1c(C(=O)NNC(=O)[C@@H](O)c2cc(F)cc(F)c2)ccc(O)c1C", + "CCc1c(C(=O)NNC(=O)[C@H](O)c2cc(F)cc(F)c2)ccc(O)c1C", + "CCCn1c(CCNC(=O)c2cc(F)cc(F)c2)nc2cccnc21", + "O=c1[nH]c2ccc(S(=O)(=O)N3CCN(c4ccccc4OC(F)F)CC3)cc2[nH]1", + "O=C(NCc1cccc(C(F)(F)F)c1)c1csc(C(=O)NC2CCCC2)n1", + "Cc1nn(CCNS(=O)(=O)c2cccc(C(F)(F)F)c2)c(C)c1-c1ccsc1", + "O=C(Nc1ccccc1C(F)(F)F)c1c2c(nn1C1CCS(=O)(=O)C1)CCC2", + "Cc1nn(CCNS(=O)(=O)c2ccc(OC(F)(F)F)cc2)c(C)c1-c1ccco1", + "NC(=O)c1cc(NC(=O)NC2(Cc3ccccc3)CC2)ccc1F", + "O=C(Nc1cccc(F)c1)NC1CCCN(c2ccccc2)C1=O", + "Cc1cc(C)c(C(=O)NCCc2c[nH]c3ccc(F)cc23)c(=O)[nH]1", + "O=C(CC1CCCC(=O)N1)Nc1ccc(Oc2ccccc2F)nc1", + "O=C(C(c1ccc(F)cc1)C1CC1)N1CCc2c([nH]c(=O)[nH]c2=O)C1", + "O=C1CCc2cc(S(=O)(=O)N3CCCC3c3cccnc3)c(F)cc2N1", + "O=C(CCc1csc2nc(C3CC3)cn12)NCc1ccccc1F", + "Cc1ccc(NC(=O)c2sc(-n3cccc3)nc2C(C)C)cc1F", + "Cn1cc(-c2nn(C)cc2C(=O)Nc2ccc(F)c(C3CC3)c2)cn1", + "C[C@H]1CNC(=O)c2cnn3ccc(nc23)N[C@H](C)c2cc(F)ccc2O1", + "Cc1cc(NC(=O)Cc2ccc(F)cc2)n(-c2nc(=O)c(C)c(C)[nH]2)n1", + "O=C(Cc1ccc(F)cc1)Nc1cccc(C2OCCCO2)c1", + "COC(=O)c1ccc(C(=O)NCC(OC)c2cccc(F)c2)cc1", + "CC1(C)C(=O)Nc2cc(C(=O)NCc3ccccc3)ccc21", + "CC(C)c1cccc(NC(=O)Cn2ccc3sccc3c2=O)c1", + "N#Cc1cccc(C(=O)NC(c2cccs2)C2CCOCC2)c1", + "CCOC(=O)C1=C(C)NC(=S)NC1c1ccc2ccccc2c1", + "O=C(O)CCn1c(SCCc2ccccc2)nc2ccccc21", + "COc1ccc(CCC(=O)Nc2nc3ccc(C)cc3s2)cc1", + "N#Cc1c(NC(=O)CCOc2ccccc2)sc2c1CCCC2", + "O=C(Nc1ccc2c(c1)CN(C(=O)C1CC1)CC2)c1cccs1", + "Cc1ccsc1CCC(=O)NCc1cncc(-c2ccoc2)c1", + "O=C(Nc1ccc2c(c1)N(C(=O)c1cccs1)CCC2)C1CC1", + "CNC(=O)c1cccc(NC(=O)C2CCOc3ccccc32)c1", + "Cc1ccc2c(c1)CCC(C(=O)Nc1ccc(C(N)=O)cc1)O2", + "Cc1ccc(Cc2ccccn2)cc1NC(=O)C1(C(=O)O)CC1", + "CCOC(=O)c1c(C)[nH]c(/C=C2\\C(=O)Nc3ccccc32)c1C", + "COc1cccc(C(=O)N2c3ccccc3NC(=O)CC2C)c1", + "O=C(O)[C@H](Cc1ccccc1)NC(=O)N1CCc2ccccc21", + "CCc1cc(C(=O)Cc2nc3ccccc3n2C)c(O)cc1O", + "CC(=O)Nc1ccc(C(=O)NCC2COc3ccccc32)cc1", + "Cc1cc(C)cc(NC(=O)CCn2c(=O)oc3ccccc32)c1", + "Cc1noc(C)c1CC(=O)NCc1ccc(-c2ccoc2)cc1", + "O=C(Nc1ccc2c(c1)CN(C(=O)c1ccco1)CC2)C1CC1", + "O=C(COc1ccccc1)NC1CC(=O)N(c2ccccc2)C1", + "COc1ccc(-c2n[nH]c(C)c2-c2ccccc2OC)c(O)c1", + "COc1ccc(C(C)NC(=O)c2ccc3ncsc3c2)cc1OC", + "Cc1cccc(CS(=O)(=O)NCc2cncc(-c3ccoc3)c2)c1", + "Cc1ccc(C)c(S(=O)(=O)NCc2ccc(-c3ccco3)nc2)c1", + "Cc1cccc(CS(=O)(=O)NCc2ccc(-c3ccco3)nc2)c1", + "CC1=C(C(=O)OCc2ccccc2)C(c2ccsc2)NC(=O)N1C", + "Cc1ccc(NC(=O)CS(=O)(=O)c2cn(C)c3ccccc23)cc1", + "COC(=O)c1ccccc1NC(=S)NC(=O)CCc1ccccc1", + "Cc1c(C(=O)OC(C)C)sc(NC(=O)Cc2ccccc2)c1C#N", + "Cc1nc(-c2ccc(NC(=O)C3CC=CCC3C(=O)O)cc2)cs1", + "Cc1ccccc1NC(=O)NCC(O)c1ccc(-c2ccco2)s1", + "Cc1ccc(S(=O)(=O)NCc2cncc(-c3ccco3)c2)cc1C", + "COc1ccccc1CN(C(=O)c1cncc(C(=O)O)c1)C1CC1", + "CC(=O)Nc1ccc(C(=O)NCCc2ccc(C(=O)O)cc2)cc1", + "COc1ccc(C(NC(=O)c2cc(C(=O)O)ccn2)C2CC2)cc1", + "COc1cc(C(=O)O)nc(C(=O)NCC2(c3ccccc3)CC2)c1", + "CC(C)CNC(=O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O", + "CCC(NC(=O)c1ccccc1NC(=O)c1ccccc1)C(=O)O", + "CCOc1ccc(C(=O)NN2C(=O)C3C4C=CC(C4)C3C2=O)cc1", + "Cn1c(C(=O)NCC2CCCO2)cc2c(=O)oc3ccccc3c21", + "COc1ccccc1OCC(=O)Nc1ccc2c(c1)CC(=O)N2C", + "CC(O)(CNC(=O)c1cc(-c2ccccc2)on1)Cc1ccco1", + "O=C(NCC1(O)CCc2ccccc21)Nc1ccc2c(c1)OCO2", + "COc1cc(=O)n2c(c1C(=O)Nc1ccc(C(C)=O)cc1)CCC2", + "Cc1cccc(OCC(=O)Nc2ccc3c(c2)C(=O)NCCO3)c1", + "O=C(Nc1ccc2c(c1)OCO2)N1CCOC(c2ccccc2)C1", + "O=C(C1=C(O)C(=O)N(CCOCCO)C1c1ccccn1)c1cccs1", + "COc1ccc(S(=O)(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1", + "O=C(Nc1ccc2c(c1)OCCO2)C1COCC(=O)N1Cc1cccs1", + "Cc1cc(C)cc(NC(=O)CSc2c[nH]c3ccccc23)c1", + "Cc1ccsc1CCC(=O)NCc1ccnc(-c2ccsc2)c1", + "Cc1ccc(-n2c(=S)[nH]c3sc4c(c3c2=O)CCCCC4)cc1", + "Cc1cc(N[C@H]2CCC(=O)N[C@@H]2c2ccccc2)ncc1C#N", + "Cc1ccc(C)c(C(=O)Nc2ccc(-n3ccnc3C)nc2)c1", + "Cc1cc(C)c(NC(=O)c2ccc(-n3cccn3)nc2)c(C)c1", + "O=C(Cc1c[nH]c2ccccc12)NC1CN(c2ccccn2)C1", + "O=c1nc(NCCc2ccccc2)[nH]nc1Cc1ccccc1", + "Cc1ccc(Cc2n[nH]c(N(C)c3ccccc3)nc2=O)cc1", + "Cc1ccc(NC(=O)Nc2cc(C)nn2-c2ccccc2)cc1", + "Cc1cc(-c2nc3ncccc3o2)ccc1NC(=S)NC(=O)C(C)C", + "CC(C)S(=O)(=O)c1ccccc1C(=O)Nc1cccc(-c2ncn[nH]2)c1", + "COc1ccccc1-c1cc(Nc2cccc(CS(N)(=O)=O)c2)ncn1", + "CCOC(=O)CNC(=O)CSc1ncccc1-c1nc2ccccc2[nH]1", + "O=c1ccc2cc(S(=O)(=O)N3CCN(c4ccccn4)CC3)ccc2[nH]1", + "Cc1nc(N(C)C(=O)Cc2ccc(-c3ccccn3)cc2)sc1S(N)(=O)=O", + "C[C@@H](O)c1nnc(C2CC(NC(=O)c3cc(-c4ccccc4)no3)C2)o1", + "CCCN(CC)C(=O)c1cnc2c(ccc3c(=O)c([N+](=O)[O-])c[nH]c32)c1", + "Cc1cc(C)c(C(=O)NCCn2c(=O)c(=O)[nH]c3ccccc32)c(=O)[nH]1", + "COc1cc(OC)cc(C(=O)N2CCc3nc4cc[nH]n4c(=O)c3C2)c1", + "CCn1/c(=N\\N=c2\\sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21", + "Cc1ccc(NC(=O)CSc2nnc(-c3ccccc3)n2C)cc1", + "CCNC(=S)Nn1c(-c2ccc(C)cc2)nc2ccccc2c1=O", + "CCc1ccccc1NC(=O)Cc1csc(Nc2ccccn2)n1", + "Cc1cccc(-c2nc3ccccc3c(=O)n2NC(=S)N(C)C)c1", + "Cc1ccccc1C(=O)NNc1ncnc2sc3c(c12)CCCC3", + "c1cncc(-c2nc3c(c(NCc4nc(C5CC5)no4)n2)CCC3)c1", + "Cc1ncc(C(=O)Nc2ccc(Cn3cncn3)cc2)c(C2CC2)n1", + "Cc1nc2c3ccccc3[nH]n2c(=O)c1CCC(=O)Nc1cnn(C)c1", + "O=C(O)C1=C(CSc2nnnn2CS(=O)(=O)O)CS[C@@H]2[C@H](NC(=O)[C@H](O)c3ccccc3)C(=O)N12", + "CCN(CC)c1ncc(C#N)c(NC(=O)CSc2nc3ccccc3s2)n1", + "Cn1ncc2c(N3CCN(C(=O)c4ccc5nc[nH]c5c4)CC3)ncnc21", + "COC(=O)c1cc(OS(=O)(=O)O)cc(OC)c1C(=O)c1c(O)cc(C)cc1OC", + "C=CCc1ccc(O)c(-c2cc(CC=C)ccc2O)c1", + "C=CCc1ccc(O)c(-c2ccc(O)c(CC=C)c2)c1", + "C/C=C(C(=C/C)/c1ccc(O)cc1)\\c1ccc(O)cc1", + "Cc1cc(C(=O)Oc2c(C)cc(C(=O)O)c(O)c2C)c(O)c(C)c1O", + "COCc1c(O)cc(C)cc1Oc1c(C)c2c(c(O)c1O)C(=O)OC2", + "COC(=O)c1cc(O)cc(OC)c1C(=O)c1c(O)cc(C)cc1OC", + "COc1cc(O)c(C(CO)C(O)CO)c2oc3cccc(O)c3c(=O)c12", + "O=C1OCc2cc3cccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3c(O)c21", + "CCc1nc(N2CC3CN(C(=O)c4cncc(Br)c4)CC3C2)[nH]c(=O)c1F", + "COc1ccc(N2CC(CNS(=O)(=O)c3ccc(Br)cc3)CC2=O)cc1", + "Cc1nnc(-c2cc(C)n(CC(=O)Nc3ccc(Br)cc3C)c2C)o1", + "O=C(CSc1ncnc2c1[nH]c1ccc(Br)cc12)NC1CCCCC1", + "CC(C)(C)C(=O)C(=Nc1ccc(Cl)cc1)NNc1ccc(Cl)cc1", + "CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc(Cl)c1Cl", + "O=C(CCc1ccc(F)c(Cl)c1)N1CCC(c2cccs2)S(=O)(=O)CC1", + "CCC(=O)Nc1ccc(NC(=O)CCc2ccccc2Cl)cc1", + "CC1(C)CC2(CC(c3cccs3)c3cc(Cl)c(O)cc3O2)NC(=S)N1", + "Cc1ccc(Cl)cc1NC(=O)c1ccc(OC2CCOCC2)nc1", + "O=C(Nc1ccc(Cl)cc1)Nc1cccc(OCC2CCCO2)c1", + "O=C(NCc1ccc(Cl)cc1)c1ccc(OCC2CCCO2)nc1", + "O=C(NCCc1ccc(Cl)cc1)c1ccnc(OC2CCOC2)c1", + "O=C(NCCc1c[nH]c2ccc(Cl)cc12)C1CCc2[nH]ncc2C1", + "COc1ccc(Cl)cc1NS(=O)(=O)c1cc(-c2[nH]ncc2C(=O)N(C)C)oc1C", + "CNc1nc(NCc2ccc(NS(C)(=O)=O)cc2Cl)cc(-c2ccccn2)n1", + "Cc1cc(C)nc(SCc2nnc(SCC(=O)Nc3cccc(Cl)c3)n2C)n1", + "O=C(Nc1cccc(Cn2cccnc2=O)c1)C1CCCC(F)(F)C1", + "Cc1cn[nH]c1CNC1CCc2nc(-c3ccc(F)cc3F)cn2C1", + "CCOc1cccc2sc(N3CCN(c4nc(C(F)F)cc(=O)[nH]4)CC3)nc12", + "C[C@H](Nc1ccc2c(c1)OCCn1cc(N3C(=O)OC[C@H]3C(F)F)nc1-2)C(N)=O", + "O=C(NCC(O)(c1ccccc1)C(F)(F)F)c1coc(C2CCOCC2)n1", + "O=S(=O)(NC1CCNCC1)c1cc(S(=O)(=O)c2ccccc2)ccc1C(F)(F)F", + "CNC(=O)C1(NC(=O)c2cccc(-n3nccc3C(F)(F)F)c2)CCCC1", + "CN(C)S(=O)(=O)c1c[nH]c(C(=O)N2CCNC(=O)C2c2ccc(C(F)(F)F)cc2)c1", + "C/C(=N\\N1CCN(C)CC1)c1c(C(F)(F)F)[nH]n(-c2nc3ccccc3s2)c1=O", + "N[C@@H](CC(=O)N1CCc2c(nc(C(F)(F)F)nc2C(F)(F)F)C1)CN1CC(F)(F)CCC1=O", + "O=C(c1ccc[nH]c1=O)N1CCC(Cc2ccc(F)cc2)CC1", + "Cc1ccc(CNC(=O)[C@H]2CCO[C@@H]2c2ccncc2)cc1F", + "O=C(NCc1ccc(F)cc1)c1ccnc(OC2CCCC2)c1", + "O=C(COc1ccnc2c1CCCC2)NCc1ccccc1F", + "Cc1cc(C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)ccc1F", + "Cc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1N1CCCCC1=O", + "CC(O)(CNC(=O)NCc1ccc(F)cc1)c1ccc2c(c1)OCO2", + "COc1ccc(F)cc1S(=O)(=O)N1C[C@H]2C[C@@H]1CC2NC(=O)c1cccs1", + "CCc1nn(C)cc1NC(=O)Cn1c(-c2ccc(F)cc2)c(C)sc1=O", + "Cc1cc(F)ccc1S(=O)(=O)NCCn1nc(-c2cccnc2)cc1C", + "O=C(CC=Cc1ccccc1F)N[C@H]1CCN(c2cc(=O)[nH]c(=O)[nH]2)C1", + "CCc1cc(NC2CCCN(c3ccccc3F)C2=O)n2ncnc2n1", + "Cc1ccc(C)c(S(=O)(=O)N2CC(c3nc4ccccc4[nH]3)C2)c1", + "CCOc1ccc2ccccc2c1C1NC(=S)NC(C)=C1C(N)=O", + "Cc1noc(C)c1CCC(=O)NCc1cccnc1-c1cccs1", + "CCCc1cc(-c2nc(-c3ccc(NS(C)(=O)=O)cc3)cs2)ccn1", + "CN(C)C(=O)c1cccc(NC(=O)NC2COc3ccccc32)c1", + "CCc1nocc1CN(C)C(=O)c1ccc2c(C)cc(=O)[nH]c2c1", + "O=C(O)c1cccc(N2CCCC(C(=O)Nc3ccccc3)C2)n1", + "CNC(=O)c1cc(C(=O)NC2CC2)cn(Cc2ccccc2)c1=O", + "O=C(Nc1onc2c1CCCC2)C1CC(=O)N(c2ccccc2)C1", + "CC(=O)c1ccc(NC(=O)Cn2nc3c(cc2=O)CCCC3)cc1", + "COCCOc1cc(C(=O)NCc2c[nH]c3ccccc23)ccn1", + "Cc1ccc(C(=O)O)cc1NCc1ccc2c(c1)n(C)c(=O)n2C", + "Cn1cccc1C(O)CCNC(=O)c1cc(-c2ccccc2)on1", + "Cc1cc(NC(=O)CC(C)C)cc(-c2nc3ncccc3o2)c1O", + "O=C(NCc1ccccn1)C1COCC(=O)N1Cc1ccccc1", + "COc1ccc2nccc(C(=O)Nc3cc(C(C)(C)C)no3)c2c1", + "CCOc1ccc(NC(=O)CC2Nc3ccccc3NC2=O)cc1", + "COc1ccc(NC(=O)Nc2ccc3c(c2)CCN3C(C)=O)cc1", + "Cc1cc(=O)c(OCC(=O)Nc2ccc3nc(C(C)C)[nH]c3c2)co1", + "Cc1ccc(C(=O)NCCNC(=O)c2ccc3c(c2)OCCO3)cn1", + "COc1ccc(OCc2noc(CNC(=O)c3cc(C)oc3C)n2)cc1", + "C/C=C/C1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc(O)cc3)[C@H]2SC1", + "CC1Oc2ccccc2OC1C(=O)Nc1ccc2c(c1)N(C)S(=O)(=O)N2C", + "O=c1[nH]c(NC2CCCCC2)nc2scc(-c3ccccc3)c12", + "Cn1c(NCc2ccccc2)nc2sc3c(c2c1=O)CCCC3", + "O=C(c1ccc(NC(=S)Nc2ccccc2)cc1)N1CCCC1", + "Cc1ccc2nc(SCC(=O)Nc3ccc(C)c(C)c3)[nH]c2c1", + "Cc1ccc(NCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc1", + "COc1ccc(NC(=S)NCCc2c[nH]c3ccccc23)cc1", + "CC(C)c1nc(-n2cccc2)sc1C(=O)NCc1ccccc1", + "c1cc(NCc2ccc(C3CCC3)nc2)cc(-c2ncn[nH]2)c1", + "CC(C)c1ccc(C2N=C(N)Nc3nc4ccccc4n32)cc1", + "Cc1ccc(Oc2ccc(Nc3cc(C(C)C)ncn3)cc2)nn1", + "CC(C)n1ncnc1CNC(=O)c1cncc(-c2ccccc2)c1", + "Cc1nn(-c2ccccn2)c(C)c1CCNC(=O)c1ccncc1", + "Cc1ccc(C)c(C(=O)Nc2cnc(-n3nc(C)cc3C)nc2)c1", + "CCN1CCC(Oc2c(C#N)ncc3[nH]c4ncccc4c23)CC1", + "Cc1cccc(NC(=O)NC(Cn2nccn2)c2ccccc2)c1", + "N#Cc1ccc(C(=O)NCC2CCN(c3ncccn3)CC2)cc1", + "Cc1ccccc1NC(=O)NCc1cc(-c2ccncc2)nn1C", + "Cc1ccc(-n2nnnc2CNC(=O)Cc2ccccc2)cc1C", + "Cc1nc(C2CCN(C(=O)c3ccc4ncccc4c3)CC2)n[nH]1", + "O=C(NCCNc1ncccn1)C(c1ccccc1)n1cccc1", + "Cc1ccc(NC(=O)c2nnn(Cc3ccccc3)c2N)cc1C", + "CC/C(=N/NC(=O)CCn1nnc2ccccc21)c1ccccc1", + "CC(Cc1nc(-c2ccccc2)no1)NC(=O)c1n[nH]c2c1CCC2", + "O=C(NCCc1ccc(O)cc1)Nc1ccn(Cc2ccccn2)n1", + "NC1(C(=O)Nc2ccc3nc(-c4ccccn4)[nH]c3c2)CCOCC1", + "CNC(=O)NCCC(=O)Nc1ccc(-n2ncc3ccccc32)cc1", + "CC(C)(C)c1ccc(Oc2nnnn2-c2ccc(C(N)=O)cc2)cc1", + "Cc1ccc(C(=O)N2CC(Oc3cc(C)nc4ncnn34)C2)c(C)c1", + "O=C(N[C@H](CO)Cc1ccccc1)C(c1ccccc1)n1cnnn1", + "CCOc1nccnc1N1CCC(NC(=O)c2ccc(C#N)cc2)C1", + "Cc1oncc1C(=O)NCCn1nc(-c2ccccn2)cc1C1CC1", + "Cc1ccc(S(N)(=O)=O)cc1C(=O)N1CCN(c2ncnc3sccc23)CC1", + "Cc1sc(-c2nnc(C(=O)N3CCCC3)o2)cc1S(=O)(=O)NCc1cccnc1", + "Cc1ccc(C(=O)N2CCC(c3nc(-c4ccncc4)n[nH]3)CC2)s1", + "COC(C(=O)Nc1[nH]nc2c1c(-c1ccccc1)nn2C)c1cnn(C)c1", + "COc1cccc(OCCCN)c1-c1cc(Nc2cnc(C#N)cn2)n[nH]1", + "CNC(=O)NC(=O)CSc1nnc(CSc2ccc(C)nn2)n1-c1ccccc1", + "COc1ccc(NC(=O)NCc2cccc(C(N)=O)c2)cc1-n1nnnc1C", + "CC(=O)c1cccc(NC(=O)c2csc3c2CCC(C)C3)c1", + "COc1cccc(CC(=O)N[C@@H]2c3ccccc3C[C@@H]2O)c1", + "COc1ccc(C(O)CNC(=O)/C=C/c2ccccc2)cc1", + "O=C(CCc1ccccc1)Nc1sc2c(c1C(=O)O)CCCC2", + "O=C(NCCC(CCO)c1cccs1)c1cc2ccccc2o1", + "O=C(O)c1cccc(OCCN2CCOc3ccccc3C2)c1", + "O=C(O)C(Cc1ccccc1)CN(O)C(=O)Cc1ccccc1", + "COc1cc(/C=C/C(=O)NCCc2ccc(O)cc2)ccc1O", + "COc1ccccc1CC(C(=O)O)N(C)C(=O)c1ccccc1", + "O=C(NCCc1ccc2c(c1)OCO2)c1ccccc1CCO", + "O=C(O)CCC(=O)Nc1cccc(OCCc2ccccc2)c1", + "COc1cccc(NC(=O)C2C(C(=O)O)C3C=CC2C32CC2)c1", + "CCOC(=O)c1cccc(NC(=O)CCOc2ccccc2)c1", + "COc1ccc(CCNC(=O)/C=C/c2ccc(O)c(O)c2)cc1", + "COc1cc(/C=C/C(=O)NCC(O)c2ccc(O)cc2)ccc1O", + "COc1cccc2cc(C(=O)NCC(C)(O)Cc3ccco3)oc12", + "O=C(O)CCC(=O)Nc1ccc(OCCOc2ccccc2)cc1", + "COc1cc2c(C)c(CC(=O)N3CCOCC3)c(=O)oc2c(C=O)c1O", + "C/C(CC(=O)NCc1ccco1)=N\\NC(=O)COc1ccc(C)cc1Br", + "O=S(=O)(NC1CCCCC1NS(=O)(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1", + "O=C(C1CCC(F)(F)CC1)N1CCCC1c1nc2ccc(Cl)cc2[nH]1", + "O=C(NC1CC(=O)N(C2CC2)C1)NC1CCN(c2ccc(F)c(Cl)c2)C1=O", + "CCn1nnc2c(N3CCN(CC(=O)Nc4ccc(F)c(Cl)c4)CC3)ncnc21", + "O=C(Cc1cc(Cl)cc2c1OCC2)N1CCCC(c2ccn[nH]2)C1", + "Cn1nc2c(cc1=O)CC(NC(=O)CCc1cccc(Cl)c1)CC2", + "Cc1[nH]nc(-c2c(C)sc(C)c2S(=O)(=O)NCc2ccc(Cl)cc2)c1C", + "Cc1nn(CCNS(=O)(=O)c2cccc(Cl)c2C)c(C)c1-c1ccsc1", + "Cc1cc(-c2c(C)sc(C)c2S(=O)(=O)NCCc2ccc(Cl)cc2)n[nH]1", + "CC1CN(C(=O)Nc2cccnc2-c2ccc(Cl)s2)CC2(CCOC2)O1", + "CC(C)CC(NC(=O)c1nc(SCc2ccccc2)ncc1Cl)C(=O)O", + "COCc1nc(NC(=O)CC(Cn2cccc2)c2ccc(Cl)cc2)n[nH]1", + "NC(=O)C1CCN(C(=O)Cc2csc(NC(=O)Nc3ccc(Cl)cc3)n2)CC1", + "CC(O)(CCc1ccccc1)CNC(=O)c1ccc(Cl)cc1", + "Cc1c(C(=O)NC2CCC(C(F)F)CC2)[nH]c(=O)c2ccccc12", + "CCc1cc(C(=O)NC(CC)C(O)c2c(F)cccc2F)cc(=O)[nH]1", + "CCCN1Cc2cccc(NS(=O)(=O)c3ccccc3OC(F)F)c2C1", + "O=C(NC(c1ccccc1)C(F)F)N1CCn2nc(C3CC3)cc2C1", + "O=C(CN1CCn2nc(C3CC3)cc2C1)NCc1cc(F)cc(F)c1", + "O=C(Cn1nc(C(F)(F)F)c2c1CCCC2)NCCc1ccccc1", + "NC(C(=O)Nc1ncc(Cc2ccc(C(F)(F)F)cc2)s1)C1CCOCC1", + "Cc1ccc2c(c1)[C@H]1CN(C)CC[C@H]1N2S(=O)(=O)c1c[nH]c(C(F)(F)F)c1", + "COc1cc(N2CCN(C(=O)Nc3cccc(C(F)(F)F)c3)CC2)nc(OC)n1", + "CCOc1ccc(S(=O)(=O)NCC(O)c2ccc(C(F)(F)F)cc2)cc1C", + "COc1ccccc1N1CCC(NC(=O)Nc2cccc(F)c2)C1", + "CCc1cc(C(=O)NC2CCN(c3ccccc3F)C2)cc(=O)[nH]1", + "O=C(CCc1csc(NC(=O)c2ccc(F)cc2)n1)NC1CCCC1", + "Cc1nn(CCNS(=O)(=O)Cc2ccccc2F)c(C)c1-c1ccsc1", + "N#Cc1c(F)cccc1-n1ccc(NC(=O)N2CCC(CCO)CC2)n1", + "Cc1c(NC(=O)NC(CCO)c2cccs2)nnn1Cc1ccccc1F", + "CO/N=C1\\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1CN", + "O=C(CSc1nnc(-c2cccc(F)c2)n1C1CCCCC1)Nc1ncn[nH]1", + "Cn1ncc(I)c1C(=O)N/N=C/c1ccc(OCC(=O)N2CCCC2)cc1", + "CNCc1cccc(NC(=O)C2COc3ccccc3C2)c1", + "CCNC(=O)C(Cc1ccccc1)NC(=O)c1ccccc1", + "Cc1ccc(CNC(=O)CCSCc2c[nH]c3ccccc23)o1", + "Cc1ccc(S(=O)(=O)N(C)CCc2c[nH]c3ccccc23)cc1", + "CC1CCN(C(=O)c2cccc(NC(=O)c3cccs3)c2)CC1", + "CC(=O)Nc1cccc(NC(=O)C2(c3cccs3)CCCC2)c1", + "Cc1ccc(NC(=O)CSCC(=O)Nc2ccccc2)c(C)c1", + "COc1cc(/C=N/NC(=O)CSc2ccccc2C)ccc1C", + "S=C(NCC1CCCO1)Nc1ccc(Oc2ccccc2)cc1", + "CN(C)C(=O)c1cc2c(s1)CCC(C(=O)Nc1ccccc1)C2", + "Cc1ccc(C)c(CNS(=O)(=O)c2cc(-c3csc(C)n3)sc2C)c1", + "O=C(O)CCN1CCN(C(=O)c2cccc3ccccc23)CC1", + "Cc1ncc(C(=O)O)cc1C(=O)NCc1ccc(C(C)C)cc1", + "CNC(=O)C1(NC(=O)c2ccc3ccccc3c2O)CCCC1", + "CC(C)C(=O)N1CCCc2ccc(NC(=O)c3ccco3)cc21", + "O=C(Nc1ccccc1)Nc1ccccc1OCC1CCCO1", + "CC(=O)Nc1ccc(C2(C(=O)NCc3ccco3)CCC2)cc1", + "COc1ccc(CC(C)(O)CNc2nc3ccccc3o2)cc1", + "O=C(COc1ccc2ccccc2c1)NNC(=O)C1CCCC1", + "COCCNC(=O)c1cccc(NC(=O)Cc2ccccc2)c1", + "COc1ccc(CC(=O)NNC(=O)CCc2ccccc2)cc1", + "COc1cccc(NC(=O)CNC(=O)c2cc3c(s2)CCCC3)c1", + "Cc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=O)C2CC2)cc1", + "CCC(C)c1ccc(S(=O)(=O)N2CC(=O)Nc3ccccc32)cc1", + "CC(=O)N1CCc2cc(S(=O)(=O)NC(C)c3ccccc3)ccc21", + "COc1ccc(N2CC(CNC(=O)Cc3cccs3)CC2=O)cc1", + "Cc1sc(NC(=O)c2ccccc2)c(C(=O)N2CCOCC2)c1C", + "CCS(=O)(=O)Nc1ccc2c(c1)CN(C(=O)c1ccccc1)CC2", + "Cc1cccc(C)c1NS(=O)(=O)c1ccc(C2CNC(=O)C2)cc1", + "CN1C(=O)C(C)(C)COc2ccc(NC(=O)Cc3cccs3)cc21", + "Cc1cccc(CS(=O)(=O)Nc2ccc3c(c2)CCC(=O)N3C)c1", + "Cc1ccc(-c2csc(NC(=O)C3CCCCC3C(=O)O)n2)cc1", + "Cc1cccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c1", + "CCc1ccc(NC(=O)c2ccc3c(c2)CCN3S(C)(=O)=O)cc1", + "CC(C)CC(=O)n1cc(C(N)=O)c(=O)cc1C(O)c1ccccc1", + "O=C(O)C1CC=CCC1C(=O)Nc1ccc(N2CCCC2=O)cc1", + "COc1ccc(CC(=O)NNC(=O)Cc2ccc(OC)cc2)cc1", + "COc1ccc(CC(=O)N/N=C/c2cccc(OC)c2OC)cc1", + "COc1ccc(C(=O)Nc2sc3c(c2C(N)=O)CCCC3)cc1OC", + "CCOc1ccccc1NC(=O)c1ccccc1NS(=O)(=O)C1CC1", + "COc1ccc(S(=O)(=O)Nc2cccc(N3CCCCC3=O)c2)cc1", + "COc1cc2c(cc1NS(=O)(=O)N1CCCCC1)oc1ccccc12", + "CS(=O)(=O)c1csc(C(=O)N2CCC(NC(=O)c3ccccc3)CC2)c1", + "COc1cc(NS(=O)(=O)c2ccc3c(c2)CCCC(=O)N3)cc(OC)c1", + "COc1ccc(OC)c(S(=O)(=O)Nc2cccc(N3CCCC3=O)c2)c1", + "CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2ccc3c(c2)OCO3)cc1", + "CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1", + "N[C@@H](Cc1ccc(O)c(-c2cc(C[C@H](N)C(=O)O)ccc2O)c1)C(=O)O", + "COc1cc(O)cc(C)c1C(=O)O[C@H]1[C@@H](O)[C@@H](n2ccc(=O)[nH]c2=O)O[C@@H]1CO", + "COc1cc(O)cc(C)c1C(=O)O[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O", + "Cc1cccc(OCCCSCc2nc3ccccc3[nH]2)c1", + "CC(C)CC(=O)NC(=S)Nc1ccc2c3c(cccc13)CC2", + "O[C@H]1CC(Cn2cccn2)C[C@@H]1Nc1ccnc2ccccc12", + "CCC(CNc1ncnc2cnccc12)(OC)c1ccccc1", + "Cc1ccc(-c2ccc(C(=O)N[C@H]3CC[C@@H](C(N)=O)C3)cc2)nn1", + "CCOc1cccc(NC(=O)c2cc3cnn(CC)c3nc2C)c1", + "CC(N)CC(=O)Nc1ccc2c(c1)CCN2C(=O)c1cccnc1", + "Cc1cccc2c(CC(=O)N3CCCCC3c3ncon3)c[nH]c12", + "O=C(Nc1cnn(CC2CCCCO2)c1)c1ccc2[nH]ccc2c1", + "COc1ncccc1CN(C)C(=O)CCc1nc2ccccc2[nH]1", + "O=C(Cn1ccc2ccccc21)Nc1cnn(C2CCOCC2)c1", + "O=C(Nc1ccccc1)N1CCN(C(=O)Nc2ccccc2)CC1", + "Cc1ccc(N2CC(NC(=O)Nc3cccc(C)n3)CC2=O)cc1", + "Cc1cc(C)c(C(=O)NCCc2nc3ccccc3n2C)c(=O)[nH]1", + "Cc1ccc(-c2cc(CC(=O)NCCCn3ccnc3)no2)cc1", + "CC(=O)Nc1cccc2c1ccn2CC(=O)NCCn1cccc1", + "CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)Nc1nc(C)c(C)s1", + "CN(C1CCN(c2ccc(C#N)nc2)C1)S(=O)(=O)Cc1ccccc1", + "CCC(Sc1nc(=O)cc(C)[nH]1)C(=O)Nc1sc2c(c1C#N)CCCC2", + "O=C1CCc2cc(C(=O)Nc3cnn(CC4CCCO4)c3)ccc2N1", + "C#CCCOc1ccc(C(=O)Nc2c(C(N)=O)n[nH]c2C(C)C)cc1", + "O=C(NC1CC1)C1CCCN1C(=O)Cn1c(=O)cnc2ccccc21", + "Cc1ccc2[nH]cc(CCC(=O)N3CCN4C(=O)NC(=O)C4C3)c2c1", + "Cc1ccc(CCNC(=O)Cn2c(C)nc3onc(C)c3c2=O)cc1", + "COc1cn(CC(=O)NCCc2nc3ccccc3[nH]2)c(C)cc1=O", + "Cc1cc(C)c(NC(=O)Cn2c(C)nc3onc(C)c3c2=O)c(C)c1", + "COc1ccc(NC(=O)Cn2c(C)cc(-c3nnc(C)o3)c2C)cc1", + "CCOc1ccc(NC(=O)N2CCN(c3cccnc3)C(=O)C2)cc1", + "Cc1noc(C)c1CC(=O)NCC(O)c1ccc(-n2cccn2)cc1", + "CC(=O)NCc1ccc(C(=O)N2CCCC2C(=O)Nc2nccs2)cc1", + "Cc1ncc(NS(=O)(=O)c2ccc3c(c2)CCCC(=O)N3)c(C2CC2)n1", + "CC(C)c1cc(C(=O)N2CC3CC2C3c2ocnc2C(N)=O)cc(=O)[nH]1", + "Cc1cc(C(=O)NC2C3CCOC3C23CCC3)nc2[nH]c(=O)[nH]c(=O)c12", + "CCOc1nc(NC(=O)Cc2cc(OC)ccc2OC)cc(N)c1C#N", + "CCC(NC(=O)c1nnc(-c2ccc(S(=O)(=O)N(C)C)cc2)o1)c1cccs1", + "Cc1cc(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2c(C)noc2C)no1", + "Cc1nc(NC2CC2)sc1C(=O)NCCc1c[nH]c2ccccc12", + "Cc1ccccc1NC(=O)NCCc1nc(-c2cccs2)cn1C", + "Cc1nc(C)c(-c2cc(C(=O)NCCCc3ccccc3)n[nH]2)s1", + "Cc1ccc(C)c2sc(N(C)CC(=O)NCc3cccnc3)nc12", + "CC(C)CC(C(=O)Nc1nc(-c2cccnc2)cs1)n1cccc1", + "Cc1cccc(N2CCN(C(=O)c3[nH]nc4c(=O)[nH]cnc34)CC2)c1C", + "CCc1nc(C2CN(C(=O)c3ccc(OC)cc3)Cc3cn[nH]c32)n[nH]1", + "O=C(NCc1nc(-c2ccco2)n[nH]1)N1CCC(c2ccccn2)CC1", + "O=C(C(O)C(O)c1nc2ccccc2[nH]1)N1CCN(c2ncccn2)CC1", + "COCCOc1cc(C(=O)NCc2nnnn2-c2ccc(C)cc2)ccn1", + "CC(C)Cc1cc(-c2nn3c(CSCc4ccccc4)nnc3s2)n[nH]1", + "Cc1c(C(=O)Nc2[nH]nc3c2c(-c2ccccc2)nn3C)nnn1C(C)C", + "O=C(O)c1ccccc1C(=O)O[C@@H]1C[C@@H]2C[C@H]1[C@H]1CCC[C@@H]21", + "CC1Cc2cc(O)c(O)cc2C(c2ccc(O)c(O)c2)C1C", + "COc1cc(OC)c(CCC(=O)c2ccc(O)cc2)c(OC)c1", + "COC(=O)CC1CC2(C(=O)c3c(O)cccc3C2(O)C(=O)OC)C(C)O1", + "COc1cc(C(=O)O)ccc1Oc1ccc(C(O)C(O)CO)cc1OC", + "COc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2OC)cc1N1CCNCC1", + "Cc1nc2n(n1)CC(NC(=O)N1CCCC1c1ccc(Cl)c(Cl)c1)CC2", + "Cc1cnn(C2CC3CCC(C2)N3Cc2c(F)cccc2Cl)c1", + "Cc1cc(NC(=O)Cc2ccc(F)c(Cl)c2)n(C2CCCCC2)n1", + "Cc1cc(OCC(=O)Nc2onc3c2CC(C)CC3)cc(C)c1Cl", + "COc1ccc(NC(=O)CN(CCc2ccccc2)S(C)(=O)=O)cc1Cl", + "CCS(=O)(=O)N1CCCc2cc(NS(=O)(=O)c3cc(Cl)ccc3OC)ccc21", + "COCCNC(=O)C(Cc1ccccc1)NC(=O)c1nc(SC)ncc1Cl", + "CCOC(=O)N1CCN(C(=O)Cc2csc(Nc3cccc(Cl)c3)n2)CC1", + "CC1CC(O)/C=C/C(O)C(O)CC(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1", + "CC(C)Cn1ncc(C(=O)Nc2ccc3c(c2)CCN3C(N)=O)c1C(F)F", + "O=C(C1CCC(F)(F)CC1)N1CCC(C(=O)O)(c2ccccc2)C1", + "O=S(=O)(NCCN1CCC(c2cccs2)CC1)c1ccc(C(F)(F)F)cc1", + "CC(c1nc(C2(c3cccc(C(F)(F)F)c3)CCCCC2)no1)S(C)(=O)=O", + "CC(C)Cn1ncc(NC(=O)N2CCc3cc(F)ccc3C2)c1C(F)F", + "Cn1nccc1C1CCCN(CC(=O)Nc2cccc(C(F)(F)F)c2)C1", + "C/C(CC(C)C)=N\\NC1=NC(=O)C(CC(=O)Nc2cccc(C(F)(F)F)c2)S1", + "C[C@@H](O)[C@@H](C)Oc1nc(Nc2ccc(S(=N)(=O)C3CC3)cc2)ncc1C(F)(F)F", + "CCN1CCC2(CC1)NC(=O)N(CC(=O)Nc1ccc(OC(F)(F)F)cc1)C2=O", + "Cc1cc(F)ccc1[C@@H](C)NC(=O)Nc1ccc(C(=O)N(C)C)cn1", + "OCCNc1nc(NC2CCCC2)nc2c1cnn2-c1ccc(F)cc1", + "O=C(NCc1ccc(-c2cnc[nH]2)cc1)C1CC12CCCC2", + "O=C(NC1CC(=O)N(C2CCCCC2)C1)c1cnc2ccsc2c1", + "Cc1cccc2cc(C(=O)N3CSCC3C(=O)NCC3CC3)[nH]c12", + "CN(C)CC(Cc1ccccc1)NS(=O)(=O)c1ccc(C#N)cc1", + "CC(=O)N1CCC(C(=O)Nc2nc(-c3ccccc3C)cs2)CC1", + "Cc1ccc(C(=O)CSc2ccc(NC(=O)C(C)C)nn2)c(C)c1", + "CN(C)C(=O)c1cc2c(s1)CCC(C(=O)NCc1ccncc1)C2", + "CC(=O)N1CCC(C(=O)NCc2ccnc(-c3cccs3)c2)CC1", + "Cc1cccc(NS(=O)(=O)c2c(C)sc(C)c2-c2n[nH]c(C)c2C)c1", + "CC(C)n1ccc(C(=O)N2C[C@@H](C(=O)O)[C@H](c3ccccc3)C2)n1", + "CC(C)/C=C1\\NC(=O)C(C(C)C)n2c1nc1c(O)cccc1c2=O", + "CC(C)/C=C1\\NC(=O)C(C(C)C)n2c1nc1c(c2=O)C=CC=CO1", + "COc1cc2c(cc1OC)C(NC(=O)c1n[nH]c3c1CCC3)CC2", + "O=C(Nc1ccccc1)c1ccc(=O)n(CCN2CCOCC2)c1", + "CC(=NNC(=O)CCC(=O)Nc1ccc(C)c(C)c1)c1ccco1", + "CC(C)(C)OC(=O)Nc1ccccc1NC(=O)c1ccc(N)cc1", + "Cc1ccc(OCC(=O)NCCCNC(=O)c2cccnc2)cc1", + "CN(c1ccccc1)c1ccc(C(=O)NC2CCS(=O)(=O)CC2)cn1", + "Cc1cc(S(N)(=O)=O)cc(C(=O)N2CCCC2c2ccncc2)c1C", + "COCCCOc1ccnc(C[S+]([O-])c2nc3ccccc3[nH]2)c1C", + "COC(=O)[C@@H](Cc1c[nH]n(C)c1=O)NC(=O)C1Cc2ccccc2C1", + "Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)N1CCOCC1c1ccccc1", + "O=C(CN1C(=O)NC2(CCCC2)C1=O)N[C@@H]1c2ccccc2C[C@@H]1O", + "COc1cccc(N2CCN(C(=O)c3c[nH]c(=O)cc3OC)CC2)c1", + "O=C(NCc1cn(CCO)c(=O)[nH]c1=O)c1ccc2c(c1)CCCC2", + "CCOc1ccc(C2CCCN2C(=O)Cn2ccc(C(=O)O)n2)cc1", + "COC(=O)c1ccc(C(=O)Nc2cnn(CC3CCCCO3)c2)cc1", + "CCOC(=O)c1cc(NC(=O)Nc2cccc(OC)c2)c(C)nc1C", + "Cn1cc(S(=O)(=O)N2CCCCC2)cc1C(=O)Nc1ccc2c(c1)OCO2", + "CC1(C)SCCN(S(=O)(=O)c2ccc(Oc3ccncc3)cc2)[C@H]1C(=O)NO", + "COC(=O)c1nc(C(C)(C)NC(=O)OCc2ccccc2)n(C)c(=O)c1O", + "COc1ccc(NC(=S)N2CCN(c3ccccc3)CC2)cc1", + "Cc1cc(C)n(Cc2cccc(C(=O)Nc3c(C)n[nH]c3C)c2)n1", + "CC1=Nc2ccccc2C12CCN(C(=O)Nc1cnn(C)c1)CC2", + "Cn1cc(C(=O)Nc2cccc(-c3cn[nH]c3)c2)c(C(C)(C)C)n1", + "Cc1ccc(-n2nnnc2NCC(O)c2cc(C)cc(C)c2)cc1", + "CC(CN(C)C)NC(=O)c1cccc2[nH]c(-c3ccncc3)nc12", + "CCOc1ccc(CNc2ccc(CNc3ncn[nH]3)cc2)cc1", + "CCn1nnnc1NCc1cccc(OCc2ccc(C)cc2)c1", + "Cc1nnc(-c2nnc(NCC3CCCCC3)c3ccccc23)o1", + "CC(C)CC(C(=O)Nc1cccc(-c2ncn[nH]2)c1)n1cccc1", + "CC(C)CC(NC(=O)Nc1ccccc1)c1nnc2ccccn12", + "Cc1ncc(-c2ccnc(Nc3ccc(S(C)(=O)=O)cc3)n2)n1C(C)C", + "Cc1ccc(C)c(S(=O)(=O)NCCNc2ccc(-n3cccc3)nn2)c1", + "Cc1cccc(C)c1NS(=O)(=O)c1c(C)cc(C)c(-n2cnnn2)c1C", + "Cc1ccc(-c2cc(C(=O)Nc3nnc(CC(C)C)s3)[nH]n2)c(O)c1C", + "Cc1nc(-n2cccc2)sc1C(=O)Nc1cnn(CC2CCCCO2)c1", + "CCOc1nccn2c(CNC(=O)C3(c4cccs4)CCCC3)nnc12", + "CN1C(=O)NC2(CCN(C(=O)c3cc(C#N)cc(N(C)C)c3)CC2)C1=O", + "COC(=O)Nc1ccc(NC(=O)C2CCCN(c3cnccn3)C2)cc1", + "COc1ccccc1C(=O)NCC(=O)N1CCn2c(nnc2C2CC2)C1", + "CC(C)c1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1", + "Cc1nn(C2CCS(=O)(=O)C2)c(C)c1NC(=O)c1ccc2c(c1)ncn2C", + "Cc1noc(CNC(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)n1", + "c1csc(C2CCN(CCNc3ncnc4cnccc34)CC2)c1", + "c1nc(C2CCC2)cc(N2CCN(c3ncnc4cc[nH]c34)CC2)n1", + "Cc1nccn1-c1cc(NCc2ccnc(N3CCCC3)c2)ncn1", + "CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3cnn4c(C)nnc4c3)CC2)cc1", + "Cc1cccc(CC(=O)NCC2(O)CCCc3sccc32)c1", + "CSc1ccc(C(O)CNC(=O)Cc2cccc(C)c2)cc1", + "O=C(O)CN(CCc1ccccc1)C(=O)C1CC2C=CC1C2", + "CCOC(=O)c1sc(NC(=O)Cc2ccc(C)c(C)c2)cc1C", + "Cc1ccc2c(CC(=O)N3CCCC(C(=O)O)C3)coc2c1C", + "CCCCc1ccc(NC(=O)c2cc(=O)c(OCC)co2)cc1", + "CCOc1ccc(C(=O)NCC(O)(c2ccco2)C2CC2)cc1", + "CCCn1c(C)c(C(=O)OCC)c(O)c(-c2ccccc2)c1=O", + "CC1=C(C(=O)OC(C)C)C(c2ccco2)C2=C(CCCC2=O)N1", + "O=C(NCC(O)c1ccc(-c2ccco2)cc1)C1CCOCC1", + "CCOC(=O)c1ccc(NC(=O)CCc2ccc(CC)o2)cc1", + "COc1ccc(C(CCO)NC(=O)c2cc3c(s2)CCOC3)cc1", + "CC(C)(C)C1CCc2c(sc(NC(=O)c3ccco3)c2C(=O)O)C1", + "COc1cc(NC(=O)CSCc2ccccc2)cc(OC)c1OC", + "Cc1ccc(CCS(=O)(=O)NC2CS(=O)(=O)Cc3ccccc32)cc1", + "COc1cc2c(cc1OC)CN(C(C)c1ccc(C(=O)O)o1)CC2", + "COc1ccc(/C=C\\c2cc(OC)c(OC)c(OC)c2)cc1OP(=O)(O)O", + "O=C(CCc1cccc(Br)c1)N[C@@H]1CC(Cn2ccnc2)C[C@H]1O", + "CC(C)(C)OC(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1c1nc2ccc(Br)cc2[nH]1", + "CCc1nc2sc(C(c3cccc(Br)c3)N3CCN(C)CC3)c(O)n2n1", + "O=C(O)C[C@@]1(O)C[C@@H](CCCCCCc2ccc(Cl)cc2Cl)OC1=O", + "CCC(NC(=O)Cc1c(C)nn(C)c1C)(C(=O)O)c1ccc(Cl)cc1", + "Cc1[nH]c(C(=O)NCc2ccccc2Cl)c(C)c1S(=O)(=O)N1CCCC1", + "COc1cc(CNC(=O)c2n[nH]c3c2C[C@H](C)O[C@@H]3C)cc(Cl)c1OC", + "COc1ccc(NS(=O)(=O)c2cc3n(c2)CCCN(C(C)C)C3=O)cc1Cl", + "COC(=O)CC[C@H](NC(=O)NCCc1c[nH]c2ccc(Cl)cc12)C(=O)OC", + "CC(=O)Nc1c(C(=O)N2CCN(CCO)CC2)cnn1-c1ccccc1Cl", + "Cc1c(Cl)cccc1NC(=O)C12CCC(C)(C(=O)C1)C2(C)C", + "Cc1ccc(NC(=O)C23CCC(C)(C(=O)C2)C3(C)C)cc1Cl", + "C[C@@H](Oc1cc(NS(=O)(=O)N2CCC2)nc(SCc2cccc(F)c2F)n1)[C@@H](O)CO", + "O=C(CCC1CCNC1)NC1CC(=O)N(c2cccc(C(F)(F)F)c2)C1", + "O=C(NC1CC1)C1CCCN1C(=O)NCCc1ccc(OC(F)(F)F)cc1", + "COc1ccc2c(NC3CCOC4(CCCC4)C3)ncnc2c1F", + "O=C(CCc1cnc[nH]1)N1CCC(O)(Cc2ccccc2F)CC1", + "CC(C)NC(=O)C1CC(=O)N(CCc2c[nH]c3ccc(F)cc23)C1", + "CC(=O)NC(Cc1c[nH]c2cc(F)ccc12)C(=O)N1CCC(CO)C1", + "O=C(CCOc1ccccc1F)N[C@@H]1CC(Cn2ccnc2)C[C@H]1O", + "Cc1c(C(C)NC(=O)C2(O)CCOCC2)cnn1-c1ccc(F)cc1", + "CCn1cc(C(=O)O)c(=O)c2c(N)c(F)c(NC3CCCCC3)cc21", + "O=C(NCCN1CCC(c2cccs2)CC1)Nc1ccccc1F", + "Cc1ccc(N2CCCC(NC(=O)NCc3cccc(F)c3)C2)nn1", + "Cc1nc(N2CCN(C)CC2)nc(C)c1NC(=O)c1cccc(F)c1", + "Cc1ccc(NC(=O)Nc2c(C)nc(N3CCCC3)nc2C)cc1F", + "COCC(=O)N1CCN(C(=O)NCc2ccc(-n3ccnc3)c(F)c2)CC1", + "CC(C)(C)n1ncc2c(=O)[nH]c(NCC(O)COc3ccc(F)cc3)nc21", + "O=C(O)CCN(CC1CCCO1)C(=O)C1CCc2cc(F)ccc21", + "CC(C)(C)c1cc(C=C(C#N)C#N)cc(C(C)(C)C)c1O", + "Cc1noc(C)c1CNC(=O)CC1CCCc2ccccc21", + "Cc1[nH]c2ccccc2c1C(=O)N1CCCC(CCC(=O)O)C1", + "Cc1nc(=O)c(-c2ccccc2)c(C)n1CCCCCC(=O)O", + "N#CCCN(Cc1ccccc1)C(=O)C1CCCCC1C(=O)O", + "COc1ccc(NC(=O)COc2ccc(C(C)(C)C)cc2)cn1", + "CCOc1ccc(NC(=O)NCC(C)(O)c2ccccc2)cc1", + "COCCOc1cc(C(=O)Nc2ccccc2C(C)C)ccn1", + "CC(=O)OCC1C(=O)CC2CCCC1N2C(=S)Nc1ccccc1", + "Cc1ccc(N=C2SC(CC(=O)O)C(=O)N2C2CCCCC2)cc1", + "CCC(C(=O)NCCc1ccc(S(N)(=O)=O)cc1)c1ccccc1", + "Cc1ccc(C)c(S(=O)(=O)NCC(=O)NCCc2ccccc2)c1", + "Cc1ccc(S(=O)(=O)NCCC(=O)Nc2c(C)cccc2C)cc1", + "Cc1c(C(=O)OC(C)C)sc(NC(=O)C2CC3CCC2C3)c1C#N", + "COC(=O)c1cc2cc(NC(=O)CCC3CCNCC3)ccc2o1", + "Cc1ccc(CC(=O)N2CCN(C(=O)C3CC3C(=O)O)CC2)cc1", + "CC(=O)c1cn(CC(=O)N[C@@H](CC(C)C)C(=O)O)c2ccccc12", + "CCOc1ccc(NC(=O)NCC2(O)CCCc3occc32)cc1", + "CC(=O)C1=C(O)C(=O)N(CCN2CCOCC2)C1c1ccccc1", + "CSCC[C@H](NC(=O)CCn1cc(C(C)=O)c2ccccc21)C(=O)O", + "COC(=O)[C@H](CCSC)NC(=O)Cn1cc(C(C)=O)c2ccccc21", + "COc1ccccc1-c1nc(CC(=O)N[C@@H](CC(C)C)C(=O)O)cs1", + "Cc1ccc(N2CCCS2(=O)=O)cc1NS(=O)(=O)CCc1ccccc1", + "Cc1ccc(C)c(S(=O)(=O)Nc2ccc(N3CCCCS3(=O)=O)cc2)c1", + "CC1CCc2c(sc(NC(=O)C3CC4CCC3C4)c2C#N)C1", + "CCCCOc1ccc(NC(=S)Nc2ccc(C)cc2)cc1", + "Cc1ccc2c(=O)c(C(=O)N3CCC(N4CCCC4)C3)c[nH]c2n1", + "O=C(c1ccnc2nc(CC3CC3)[nH]c12)N1CCOCC12CCC2", + "O=C(c1ccc2c(c1)CCCC2)N1CCCCC1c1nc(=O)[nH][nH]1", + "Cc1cccc(-c2nc(C(=O)N3CC(=O)N(C)C(C)C3)c(C)[nH]2)c1", + "CC(C)c1nccc(N2CCN(C(=O)c3cccc(O)c3)CC2)n1", + "CCc1nn(C)cc1C(=O)N[C@H]1CCC(=O)N[C@@H]1c1ccccc1", + "Cc1cc(C(=O)N2CCCC(C(=O)NC3CC3)C2)c2[nH]ncc2c1", + "COC1(C)CCN(C(=O)c2cccc(Nc3cnccn3)c2)CC1", + "Cc1cc(C(=O)N2CCC(NC(=O)c3ccccc3C)CC2)n[nH]1", + "CC(C)n1nccc1C(=O)N[C@H]1CCC(=O)N[C@@H]1c1ccccc1", + "O=C(N[C@@H]1CC(Cn2cccn2)C[C@H]1O)c1ccnc2c1CCC2", + "CCc1cc(NC(=O)N2CCCC(C(N)=O)C2)c2ccccc2n1", + "CCn1c(NC(=O)CCC2CCOCC2)nc2cc(C#N)ccc21", + "CCOc1cccc(NC(=O)NC2CCN(c3ccccn3)C2)c1", + "CCC(=O)Nc1nn(CC(C)C)c2nc3ccc(OC)cc3cc12", + "CCCCOc1ccc(C(=O)NCCn2ccn3nccc23)cc1", + "CC(=O)Nc1ccc(C(=O)N2CCCC(c3cnn(C)c3)C2)cc1", + "Cc1cc(C)cc(NC(=O)CN2CCC(c3cc(=O)[nH]c(=O)[nH]3)C2)c1", + "O=C(c1ccc(-c2n[nH]c(C3CC3)n2)cc1)N1CCOCC1CCO", + "O=C(N[C@@H]1CC(Cn2cccn2)C[C@H]1O)c1cnc2c(c1)CCCO2", + "COc1ccc2[nH]cc(CC(=O)N3CC[C@H]4[C@@H](C3)NC(=O)N4C)c2c1", + "CCOC(=O)c1ccc(NC(=O)N2CCC(c3cnn(C)c3)C2)cc1", + "Cc1onc(-c2ccccc2)c1C(=O)NNC(=O)NC1CCCCC1", + "CC(=O)Nc1ccc(C(=O)Nc2cnn(CC3CCOCC3)c2)cc1", + "CC(C)Oc1ccc(C(=O)Nc2nn(C)c3c2C(C)CC(=O)N3)cc1", + "COc1cc(C)c(Sc2cnc(N)s2)cc1C(=O)N1CCN(C(C)=O)CC1", + "O=C(O)CCC1CCCN(C(=O)CCn2nnc3ccccc3c2=O)C1", + "CCC1(CC)NC(=O)N(CC(=O)Nc2ccc3c(c2)C(=O)NCC3)C1=O", + "CCn1c(N)c(C(=O)NC)c(=O)c2ccc(C#C[C@@](C)(O)COC)nc21", + "COc1ccccc1-c1nc(CC(=O)N[C@H](CCCNC(N)=O)C(=O)O)cs1", + "Cn1cc(S(=O)(=O)N2CCOCC2)cc1C(=O)NS(=O)(=O)N1CCc2ccccc21", + "COC1CCN(c2nnc(-c3cc(-c4ccccc4)n[nH]3)n2C)CC1", + "Cc1nn(C)c(C)c1CCC(=O)NCc1ccc(-n2ccnc2)nc1", + "CC(C)c1cc(C(=O)NCCn2cc(-c3ccccc3)nn2)n(C)n1", + "Cc1c(C(=O)NCCn2cc(-c3ccccc3)nn2)cnn1C(C)C", + "CC[C@@H](N)CNc1ccnc(-c2cc(-c3cnn(C)c3)ccc2O)n1", + "CN(C(=O)c1cc(C2CC2)[nH]n1)C1CN(c2cc3c(nn2)CCC3)C1", + "Cc1nnnn1-c1cccc(NC(=O)C(CC(C)C)n2cccc2)c1", + "N#Cc1ccnc(OCC2CCCN(Cc3nnc4n3CCC4)C2)c1", + "Cc1cccc(Nc2nc3nonc3nc2N2CCC(C)CC2)c1C", + "CC(=O)N[C@@H](CC(C)C)c1nc(Cc2nncn2-c2ccccc2)no1", + "CCC1(CC)NC(=O)N(CC(=O)NCc2ccnc(-n3ccnc3)c2)C1=O", + "CC(C)(C)c1[nH]ncc1C(=O)N1CCN(c2ncnc3sccc23)CC1", + "COc1cc2occc2c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1CCC(=O)O", + "COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(CCC(=O)O)cc2ccoc12", + "CCCc1ccc(O)c(-c2cc(CCC)ccc2O)c1", + "CC(Cc1ccc(O)c(O)c1)C(C)Cc1ccc(O)c(O)c1", + "C[C@H]1CCCC(=O)CCC/C=C/c2cc(O)cc(O)c2C(=O)O1", + "CC1CCCC(=O)CCC/C=C/c2cc(O)cc(O)c2C(=O)O1", + "C[C@]12CC[C@@H]3c4ccc(OS(=O)(=O)O)cc4CC[C@H]3[C@@H]1CCC2=O", + "CC1C/C=C/C(O)C(O)CC/C=C/c2cc(O)cc(O)c2C(=O)O1", + "COc1cc(OC)c2c(=O)cc(CC(O)CCCCC(=O)O)oc2c1", + "CCn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1C1CCCCC1", + "CC(C)Cn1cc(NC(=O)N2CCN(c3ccc(F)cc3Cl)CC2)cn1", + "CCC(CC)C1CC(NC(=O)c2ccc(C#N)c(Cl)c2)CCO1", + "O=C1CCC(C(=O)NCC2(c3ccc(Cl)cc3)CCCCC2)N1", + "CCN1CCc2nc(NC(=O)C3CCN(S(=O)(=O)c4ccc(Cl)s4)CC3)sc2C1", + "C[C@H](Nc1cc(NS(=O)(=O)N2CCC2)nc(SCc2cccc(F)c2F)n1)[C@@H](O)CO", + "C[C@@H](Nc1cc(NS(=O)(=O)N2CCC2)nc(SCc2cccc(F)c2F)n1)[C@@H](O)CO", + "CNC(=O)CS(=O)(=O)C1CCN(C(=O)CCc2ccc(C(F)(F)F)cc2)CC1", + "CCOC(=O)C1C(c2cc(OC)c(OC)c(OC)c2)NC(=O)N(C)C1(O)C(F)(F)F", + "CC[C@H](C)C(=O)N1CCC(NC(=O)Nc2ccc(OC(F)(F)F)c(F)c2)CC1", + "CN(C)[C@H]1CCCC[C@@H]1NC(=S)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1", + "Cc1cccc(F)c1CNC(=O)C1CC(=O)N(C2CCCC2)C1", + "CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)CF", + "CCCc1c(NC(=O)N2CCC(O)CC2)cnn1-c1cccc(F)c1", + "Cc1cc(S(=O)(=O)NCCOc2cc(N3CCCCC3)ncn2)ccc1F", + "Cc1nc(N2CCN(C(=O)c3ccc(COC(C)C)o3)CC2)[nH]c(=O)c1F", + "CCC(CC)C(=O)Nc1nonc1-c1ccc2c(c1)CCCC2", + "CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccccc2)[nH]1", + "COCCC1CCN(C(=O)c2cc(-c3ccccc3)n[nH]2)CC1", + "CC(=O)c1ccc(NC(=O)C(C)Cn2nc(C)c(C)c2C)cc1", + "CN1CCC(COc2cnc(-c3cccc(CO)c3)nc2)CC1", + "O=S(=O)(CCC1CC1)N1CCCC1c1ncc(-c2ccccc2)[nH]1", + "CCCCOCCCN1CC(=O)C(c2nc3ccccc3s2)=C1N", + "Cc1cc(N2CCC(CNS(=O)(=O)c3ccccc3)CC2)ccn1", + "CCCc1nnsc1C(=O)NCC1(c2ccccc2)CCOCC1", + "O=C(NCC1(N2CCOCC2)CCSCC1)c1ccc2ncsc2c1", + "CCC1(C)COCCN1C(=O)c1cc(=O)n(-c2ccc(C)cc2)[nH]1", + "COc1ccccc1CCNC(=O)c1n[nH]c2c1C[C@H](C)O[C@@H]2C", + "COc1cccc(-c2nc(C(=O)N3CCOCC3(C)C)c(C)[nH]2)c1", + "Cn1cncc1[C@@H]1CN(C(=O)[C@H]2C[C@H]3C=C[C@@H]2CC3)C[C@H]1C(=O)O", + "O=C(COCc1ccccc1)N[C@@H]1CC(Cn2ccnc2)C[C@H]1O", + "COc1cc(=O)[nH]cc1C(=O)N1CCCCCC1c1cccn1C", + "Cc1ccccc1CN[C@@H]1CC(Cn2cc(C(=O)O)cn2)C[C@H]1O", + "Cc1cccc2nc(C(=O)N3CCCC(C(C)(C)C(=O)O)C3)cn12", + "Cc1c(C(=O)NCC(C(=O)O)c2ccccc2)cnn1C(C)(C)C", + "CCC(NC(=O)Cc1cccc(C(=O)O)c1)c1c(C)nn(C)c1C", + "COc1cc(Nc2cc(C3CCC3)nc(C)n2)cc(OC)c1OC", + "O=C(NCCCCN1CCOCC1)c1cc(=O)c2ccccc2[nH]1", + "CCn1cc(C2C(C(=O)OC)=C(C)NC3=C2C(=O)CCC3)c(C)n1", + "COc1ccc(C(N)=O)cc1NC(=O)C(CC(C)C)n1cccc1", + "COc1cc2c(cc1OC)C(NC(=O)c1cc(C(C)C)[nH]n1)CC2", + "CC1(C)CC(=O)CC(=NNC(=O)CCC(=O)Nc2ccccc2)C1", + "O=S(=O)(N[C@@H]1CC(Cn2cccn2)C[C@H]1O)c1cccc(C2CC2)c1", + "CS(=O)(=O)N1C2CCC1CC(NC(=O)Cn1ccc3ccccc31)C2", + "CCCc1cc(-c2nc(CC(=O)N[C@H](C(=O)O)C(C)C)cs2)ccn1", + "Cn1c(=O)[nH]c2ccc(C(=O)N3CCS(=O)(=O)C4(CCCCC4)C3)cc21", + "CCc1ccc(S(C)(=O)=O)cc1C(=O)Nc1cc(C2CCOCC2)[nH]n1", + "CCC(C)NS(=O)(=O)c1ccc(OCC(=O)NCc2ccncc2)cc1", + "CC(NC(=O)CCCCC(N)=O)c1ccccc1NS(=O)(=O)c1cccs1", + "CN(C)C(=O)c1csc(S(=O)(=O)N2CCC(C(=O)NCc3cccs3)CC2)c1", + "CN(c1cccc(CCC(=O)O)c1)S(=O)(=O)c1cnn(C2CCOCC2)c1", + "COc1cccc(C(=O)Nc2c3c(nn2C(C)(C)C)CS(=O)(=O)C3)c1OC", + "COc1ccc(S(=O)(=O)N2CCCC2C(=O)NCc2csc(C)n2)cc1OC", + "COc1cc2[nH]c(CSCC(=O)N[C@H](C(=O)O)C(C)C)nc(=O)c2cc1OC", + "O=C(CC1CNC2CCCCC12)Nc1cncc(-c2ccn[nH]2)c1", + "Cc1cc(NC(=O)N[C@H]2Cc3ccccc3[C@H]2C)c(N(C)C)nn1", + "Cc1cc(C)cc(NC(=O)N(C)C2CN(c3ccc(C)nn3)C2)c1", + "CCCNC(=O)c1c(N)n(CC(C)C)c2nc3ccccc3nc12", + "Cc1ccccc1NC(=O)N1CCC(N(C)c2ccncn2)CC1", + "O=C(NC1CCCC1)N1CCCC1c1nc(-c2ccccc2)n[nH]1", + "Cc1cc(C(=O)Nc2ccc(C(N)=O)c(N3CCCCC3)c2)n(C)n1", + "CN(C(=O)C1CCCN(C(=O)Nc2ccccc2)C1)c1cnn(C)c1", + "Cn1nnc2cc(C(=O)NC3CC(=O)N(C4CCCCC4)C3)ccc21", + "CCn1cnc2c1CCN(C(C)C(=O)Nc1ccc(C(N)=O)cc1)C2", + "CNCc1c(C)cc(C(=O)Nc2cn[nH]c2C(=O)NC2CC2)cc1C", + "Cc1ccc(N2CCN(CC(=O)NCCCn3ccnc3)C2=O)cc1", + "CCOC(=O)C1=C(C)Nc2nnnn2C1c1ccc(C(C)(C)C)cc1", + "CN(C)c1nc(N2CCCC2)ncc1NC(=O)COc1ccccc1", + "Cc1ccn(-c2ccccc2NC(=O)N2CCN(C(=O)C(C)O)CC2)n1", + "COc1ccc(NC(=O)Nc2cnc(OC)nc2N2CCCC2)c(C)c1", + "O=P(O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O", + "O=C(NC[C@]12CCC[C@H]1CN(c1ccc3nnnn3n1)C2)C1=CCOCC1", + "COc1ccc(NC(=O)c2cnn(C(C)(C)C)c2C)cc1-n1nnnc1C", + "CC(C)(C)c1ccc(C(=O)NCCC(O)c2cccs2)cc1", + "CC(O)(CNC(=O)C1(c2cccs2)CCCC1)Cc1ccsc1", + "Cc1cc(C)c(S(=O)(=O)NCC(O)Cc2ccccc2)cc1C", + "CC(C)Oc1ccc(C(=O)NCC(C)(O)Cc2ccsc2)cc1", + "CCc1ccc(OCCS(=O)(=O)Nc2cccc(C)c2C)cc1", + "Cc1cc(C)c(S(=O)(=O)NCC2(O)CCCc3sccc32)cc1C", + "COCC1(C(=O)O)CCN(C(=O)c2ccc3c(c2)CCCC3)C1", + "O=C(O)C(CC(=O)N1CCC2(CCOCC2)C1)c1ccccc1", + "CC1CC(C(=O)O)CN(C(=O)Cc2ccc3c(c2)CCCO3)C1", + "O=C(O)C1CC(C2CCN(C(=O)OCc3ccccc3)CC2)C1", + "CC(=O)C1=C(O)C(=O)N(CCCOC(C)C)C1c1ccccc1", + "CCCCCCn1c(=O)c(C(=O)OCC)c(O)c2ccccc21", + "O=C(O)COc1cccc(C(=O)N2CCCC3(CCOCC3)C2)c1", + "COc1ccc(NC(=O)C2CC(=O)OC23CCOC(C)(C)C3)cc1", + "COC(=O)c1ccccc1NC(=O)C1CCC(C)(C(=O)O)C1(C)C", + "CC(=O)Oc1ccc(NC(=O)CCC2CCCCC2)c(C(=O)O)c1", + "COC1(c2cccc(OP(=O)(O)O)c2)OOC12C1CC3CC(C1)CC2C3", + "CC(C)(C)OC(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)Nc1ccc(Br)cc1N", + "CN(CC1(O)CCCC1)C(=O)NC1CC(c2ccc(F)c(Cl)c2)C1", + "CNC(=O)C1(NC(=O)CC(NC(C)=O)c2ccc(Cl)cc2)CCCC1", + "COc1ccc(Cl)cc1NC(=O)CC1SC(=NC(C)C)N(C(C)C)C1=O", + "O=C(NCC1(N2CCSCC2)CCOCC1)Nc1cccc(C(F)(F)F)c1", + "O=C(NCC1(N2CCOCC2)CCSCC1)Nc1ccccc1C(F)(F)F", + "O=C(Nc1cn(CC(F)(F)F)nc1C1CC1)N1CCC(N2CCCC2=O)CC1", + "CC1(C)CN(CCNC(=O)C2CC(=O)Nc3cc(F)ccc32)CCO1", + "NC(=O)c1cc(NC(=O)N2CCOCC2C2CCCCC2O)ccc1F", + "COCC(=O)Nc1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)N(C)CC(O)CO)c1I", + "CC(C)OCCCN1C(=O)CCC1c1c[nH]c2ccccc12", + "Cc1ccc(N2CC(NC(=O)C3CCCCC3)CC2=O)cc1", + "O=C(O)C(Cc1c[nH]c2ccccc12)NCC1CCCCC1", + "CC(C)Oc1ccc(NC(=O)C(C(C)C)n2cccc2)cc1", + "CCc1ccc(O)c(C(=O)N2CCC(NC(=O)C3CC3)CC2)c1", + "CCCC(=O)N1CCCC1C(=O)NC1COc2ccccc2C1", + "COCCN1C(=O)CCc2cc(NC(=O)C3CCCC3)ccc21", + "Cn1cc(S(=O)(=O)NC(=O)CCCC2CCCC2)c2ccccc21", + "CCC1SC(CC)C(=O)N(CC(=O)Nc2cccc(C)c2C)C1=O", + "CSCC[C@@H](CO)NC(=O)c1c[nH]c2c(C(C)C)cccc2c1=O", + "CCOc1ccccc1NC(=O)NCCC(CCO)c1cccs1", + "CCOc1cc(C)c(S(=O)(=O)NCc2ccncc2)cc1C(C)C", + "CC(C)(C)C1CCc2c(sc(NC(=O)CCCC(=O)O)c2C#N)C1", + "CCc1c(C)[nH]c(SCCOc2ccc(OC(C)C)cc2)nc1=O", + "Cc1noc(C)c1CCC(=O)NCC1(c2ccsc2)CCOCC1", + "Cc1ccncc1CC(=O)N1CCC([C@@H]2CC[C@H](C(=O)O)O2)CC1", + "O=C(Cc1cccc(O)c1)N1CCC(C(=O)N2CCOCC2)CC1", + "CC(C)(C)c1ccc(C(=O)NCC(=O)NC(C(=O)O)C2CC2)cc1", + "COc1ccc2cc(C(=O)NCC3(OCCO)CCCC3)[nH]c2c1", + "COC(=O)c1ccc(NC(=O)CNC(=O)C2CCCCC2)c(C)c1", + "COc1cccc2ccn(CCC(=O)N[C@@H](CC(C)C)C(=O)O)c12", + "CCOC(=O)c1cccc(NC(=O)CNC(=O)C2CCCCC2)c1", + "CCCCOc1ccc(NC(=O)NCCC(O)c2ccoc2)cc1", + "CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1C(C(=O)O)N2Cc1ccccc1", + "CC(C)(C)OC(=O)N1C[C@H]2C[C@@H]1C(C(=O)O)N2Cc1ccccc1", + "C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O", + "COC(=O)[C@@H]1C[C@@H](NC(=O)c2ccccc2)CN1C(=O)OC(C)(C)C", + "C=CCC(C)NC(=O)C1CCN(S(=O)(=O)c2ccc(C(=O)O)cc2)CC1", + "CC(C)(C)c1cc(/C=C(\\C#N)C(N)=S)cc(C(C)(C)C)c1O", + "CC(C)(c1ccccc1)c1nnc(NC(=O)N2CCCC(CO)C2)s1", + "NC1CCCC(C(=O)Nc2ccc3nc(N4CCOCC4)sc3c2)C1", + "Cc1cc(C(=O)NCC(O)c2ccnn2C)ccc1N1CCOCC1", + "CC1CCN(C(=O)Nc2ccc(C3=NNC(=O)CO3)cc2)CC1(C)C", + "O=C(NCCN1C(=O)CNC1=O)N1CCC(Cc2ccccc2)CC1", + "Cc1c([C@H]2OCC[C@@H]2NC(=O)N[C@H](C)c2cccc(O)c2)cnn1C", + "CC1(c2cccc(NC(=O)CCC3CCNCC3)c2)NC(=O)NC1=O", + "CN1CCC(CCNC(=O)c2ccc3c(c2)NC(=O)CNC3=O)CC1", + "CCc1ccc(C(NC(=O)N2CC3(C2)NC(=O)NC3=O)C(C)C)cc1", + "COCC(=O)N[C@H]1C[C@@H](CO)N(Cc2cn[nH]c2-c2ccccc2)C1", + "CCCCOc1ccc(NC(=O)Nc2cnn(C3CCOC3)c2)cc1", + "CC[C@@H](C)[C@@H](CO)NC(=O)C1CC(=O)N(c2n[nH]c3ccccc23)C1", + "CCOc1ccc(NC(=O)C2CC(=O)NC(N3CCCCC3)=N2)cc1", + "CCc1noc2nc(C)n(CC(=O)NCCC3=CCCCC3)c(=O)c12", + "Cn1cc(CCCNC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)cn1", + "NC(=O)COc1cccc(CNC(=O)N2CCCC2C(=O)NC2CC2)c1", + "CCCCn1c(=O)[nH]c2c(C(=O)N3CCC(C(=O)OCC)CC3)snc2c1=O", + "CCn1cc(C(=O)Nc2cc(OC)cc(OC)c2)c(S(=O)(=O)N2CCSCC2)n1", + "Cc1cnc(NC(=O)NC2CCN(CCc3ccccc3)CC2)s1", + "CCCC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]2[C@H]1OC(=O)CCC", + "CCCC(=O)Nc1nc(=O)c2ncn([C@@H]3O[C@@H]4COP(=O)(O)O[C@H]4[C@H]3OC(=O)CCC)c2[nH]1", + "CCC(C)n1ncc2c(C(=O)Nc3c(C)nn(C)c3C)cc(C)nc21", + "Cc1cccc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)ncc2C(N)=O)c1", + "CCCC(CCC)C(=O)Nc1c(C#N)cnn1-c1nc(C)cc(C)n1", + "CC1CCCCC1NC(=O)C1CN(c2cc(-n3ccnc3)ncn2)C1", + "Cc1nc(N2CCN(C)CC2)nc(C)c1NC(=O)Nc1ccccc1", + "Cc1cccc(NC(=O)N2CCN(c3cnnc(N(C)C)c3)CC2)c1", + "CN(C)c1ncccc1C(=O)NC[C@H]1CC[C@@H](c2nc(C3CC3)n[nH]2)O1", + "Cc1cn[nH]c1C(=O)N1CCN(C(=O)c2[nH]ncc2C)[C@@H]2CCCC[C@H]21", + "CCSc1nc(NCC(C)C)c2cnn(CCNC(=O)c3cccs3)c2n1", + "O=C(/C=C/c1ccc(O)cc1)O[C@H](CO)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O", + "O=C(/C=C/c1ccc(O)cc1)OC[C@@H](O)COC1OC(CO)C(O)C(O)C1O", + "O=C(/C=C/c1ccc(O)c(O)c1)OC[C@@H](O)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O", + "CC(=O)OCC1=C[C@H](O)[C@@H]2C(C(=O)O)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12", + "Cc1occc(=O)c1O[C@@H]1O[C@H](COC(=O)CC(C)(O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]1O", + "CSC(=O)OCC1=C[C@H](O)[C@@H]2C(C(=O)O)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12", + "COc1cc2c(cc1O)C1(C)CCC(O)C(C)(C)C1CC2=O", + "C/C=C/CCC1Cc2cc(O)c(CCCC)c(O)c2C(=O)O1", + "COC(=O)CCCNC(=O)C(CC(C)C)NC(=O)c1ccc(Cl)cc1", + "COC1(CNC(=O)CCc2ccc(C(F)(F)F)cc2)CCN(S(C)(=O)=O)CC1", + "NC(=O)N1CCCC(CNC(=O)[C@@H]2C[C@@H](O)CN2S(=O)(=O)c2ccc(F)cc2)C1", + "Cc1ccc(NC(=O)NC2CCCCC2)cc1NC(=O)C1CC1", + "CC(C)C(=O)NC(=S)Nc1ccc(C(=O)N2CCCCCC2)cc1", + "CC(C)(C)c1csc(NC(=O)CC2(n3cccc3)CCOCC2)n1", + "CCCCC(=O)Nc1nnc(COc2ccc(C(C)(C)C)cc2)s1", + "CCCCC(CC)C(=O)Nc1nnc(Cc2ccc(OC)cc2)s1", + "CNC(=O)c1ccc(NC(=O)CNC(=O)CCC2CCCC2)cc1", + "Cc1ccc2c(c1)C(NC(=O)NCC1CCC(C(N)=O)O1)C(C)C2", + "CCOc1ccc([C@@H]2C[C@H]2NC(=O)N2CC(=O)N(C)C(C)C2)cc1", + "CC(C)(C)OC(=O)N1CC(Nc2ccccc2NC(=O)C2CC2)C1", + "O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCc1ccc(O)cc1", + "CC[C@H](C)C(=O)Nc1nc(-c2ccc(S(=O)(=O)N(CC)CC)cc2)cs1", + "CC(C)(C)c1csc(-c2csc(S(=O)(=O)NCCCN3CCCC3=O)c2)n1", + "CCC(C)(C)NS(=O)(=O)c1cc(-c2nc(C)c(C(=O)N3CCCC3)s2)cs1", + "O=C(NCC(=O)N1CCN(C2CCS(=O)(=O)CC2)CC1)c1ccccc1", + "c1cc2c(NC3CCN(CC4CCCC4)CC3)ncnc2cn1", + "CCc1cncc(C(=O)NC2CCCN(c3cc(C)nn3C)C2)c1", + "CCN1CCC(NC(=O)Nc2ccnn2-c2ccccc2C)CC1", + "O=C(CCCc1ccccc1)NCc1nnnn1C1CCCCC1", + "Cc1nc(-c2cccc(NC(=O)NCCC3CCN(C)CC3)c2)no1", + "Cc1nc2n(n1)CC(NC(=O)Nc1cccc(OCC(C)C)c1)CC2", + "CN(C)C(=O)N1CCN(C(=O)Cc2[nH]nc3ccccc23)C(C)(C)C1", + "O=C(NCC1(N2CCCCC2)CCOCC1)c1ccc2[nH]cnc2n1", + "CCCCOc1ccc(NC(=O)N2CCC(n3ccnn3)CC2)cc1", + "CC(C)(C)OC(=O)N1CCCN(c2cc(-c3ccncc3)[nH]n2)CC1", + "Cc1noc(C)c1CCC(=O)N1CCC(c2nc(C3CC3)n[nH]2)CC1", + "CC(=O)NCC1CCn2ncc(C(=O)Nc3ncc(C(C)(C)C)s3)c2C1", + "CCn1c(SCC(N)=O)nnc1C(NC(=O)c1cccc(C)c1)C(C)C", + "Cc1noc(C2(C)CCN(C(=O)c3n[nH]c4c3C[C@H](C)O[C@@H]4C)CC2)n1", + "COc1ccc(CC(C)CNC(=O)N2CCn3cnnc3C2)cc1OC", + "CCCOc1nccnc1NC1CCN(C(=O)NCc2ccco2)CC1", + "CCCOc1nccnc1N1CCC(NC(=O)Cc2c(C)noc2C)C1", + "CC(C)(C)c1cc(CC2SC(=O)NC2=O)cc(C(C)(C)C)c1O", + "CCCCC(CC)CN1C(=O)C(O)=C(C(C)=O)C1c1cccs1", + "CCCCOc1ccc2cc(S(=O)(=O)NCC(C)C)ccc2c1", + "CC(C)[C@H](NC(=O)Cc1ccc2c(c1)CCC(C)(C)O2)C(=O)O", + "CC(C)(C)OC(=O)N1CCC(Cc2ccccc2)(C(=O)O)CC1", + "O=C(O)CCC(=O)Nc1ccc(OCCC2CCCCC2)cc1", + "CSCC[C@H](NC(=O)Cc1ccc2c(c1)CCC(C)(C)O2)C(=O)O", + "CCOc1cc(C(=O)N(C)CC2CCCCO2)ccc1OCC(=O)O", + "CCN(CCO)CCCC(C)Nc1ccnc2cc(Cl)ccc12", + "O=C(NCC1CCN(C2CCCC2)CC1)Nc1ccccc1Cl", + "O=C(CN1CCC(Nc2cc(C(F)(F)F)ncn2)CC1)N1CCCCCC1", + "CN1CCCCC1CN1CCN(S(=O)(=O)c2cc(F)cc(C(=O)O)c2)CC1", + "CC(C)C1CN(C(C)C(=O)NCc2ccc(C(=O)O)cc2)CCO1", + "CCCN(CCC)C(=O)C(CCC(=O)O)NC(=O)c1ccccc1", + "COc1cccc(C(CNC(=O)N2CCC(C)(C(=O)O)CC2)OC)c1", + "COC(=O)C(CC(C)C)NC(=O)CCNC(=O)c1cccc(OC)c1", + "COC(=O)CCNC(=O)C(CC(C)C)NC(=O)c1ccc(OC)cc1", + "COc1cc2c(cc1OC)CN(C(=O)N[C@@H](CC(C)C)C(=O)O)CC2", + "COC(=O)C(CC(C)C)NC(=O)CCNC(=O)c1ccc(OC)cc1", + "CCOC(=O)C1CCN(S(=O)(=O)CCNC(=O)c2ccc(OC)cc2)CC1", + "CC(O)C(O)(C(=O)OCc1cc(O)ccc1NC(=O)CCC(N)C(=O)O)C(C)O", + "CC(C)(C)c1ccc(NC(=O)N2CC(N3CCNC(=O)C3)C2)cc1", + "NC(=O)NC(Cc1ccccc1)C(=O)NCC1CN2CCCC2CO1", + "CC(=O)NC1(C(=O)Nc2ccc(N3CCOCC3)cn2)CCCCC1", + "CC(=O)N1CCCN(C(=O)Nc2ccc(C(=O)NC(C)C)cc2)CC1", + "CC(=O)Nc1cccc(NC(=O)N2CCCN(C(=O)C(C)C)CC2)c1", + "CC(C)C(=O)Nc1ncccc1C(=O)NC1CN(C(=O)OC(C)(C)C)C1", + "CC(C)C(=O)Nc1cc(C(=O)N2CCN(C3CCS(=O)(=O)C3)CC2)ccn1", + "Cc1nn(CCNC(=O)C2CCN(S(C)(=O)=O)CC2)c(C)c1-c1ccco1", + "CCCc1c(NC(=O)N[C@@H](CCC)C(N)=O)cnn1-c1cc(C)ccn1", + "CCOc1cc(NC[C@@H]2CC(=O)N(CCOC)[C@H]2c2cnn(C)c2)ncn1", + "OC[C@@]1(O)CO[C@@H](OC[C@H]2O[C@@H](OCc3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O", + "OC[C@H]1O[C@@H](OCc2ccccc2)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O", + "CCCCCc1cc(OC)c(CC=C(C)C)c(O)c1C(=O)O", + "C[C@H]1CCC[C@H](O)CCCCCc2cc(O)cc(O)c2C(=O)O1", + "CCCCCCCC(=O)c1c(O)cc(O)cc1CC(=O)OCC", + "CC(=O)N1CCCN(c2ccc(F)cc2NC(=O)NC(C)(C)CO)CC1", + "CC(C)c1cncc(NC(=O)C2CCC(C(=O)N(C)C)CC2)c1", + "CCCCNC(=O)c1cccc(NC(=O)NC2CCCCC2)c1", + "COCC(C)NC(=O)C1CCCN(C(=O)Nc2cccc(C)c2)C1", + "CC(C)(C)C(=O)Nc1ccccc1C(=O)NCCN1CCOCC1", + "CCCSc1nc(NCCOCCO)c2sc3c(c2n1)COC(C)(C)C3", + "CCOC(=O)C1CCN(c2cc(=O)n(C3CCCCC3)c(=O)[nH]2)CC1", + "COC(=O)c1ccc(OC)c(S(=O)(=O)NCC2CCN(C(=O)N(C)C)CC2)c1", + "CC(C)c1nc(N2CCCC3(C2)NC(=O)NC3=O)cc(C(C)(C)C)n1", + "O=C(C1CCN(C(=O)N2CCCC2)CC1)N1CCC(c2n[nH]c(=O)o2)CC1", + "CC(C)CC(CO)NC(=O)CC(O)CC(=O)Cc1ccccc1", + "COCCC(C)(O)CNC(=O)C1(c2ccccc2)CCOCC1", + "CC1CCN(CC[C@H]2CCCN2S(=O)(=O)c2cccc(O)c2)CC1", + "CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(C(C)=O)c1", + "CCCS(=O)(=O)N1CCCc2cc(NS(=O)(=O)C3CCCCC3)ccc21", + "Cc1ccc(NC(=O)NC(C)[C@@H]2C[C@H](C(=O)O)C2(C)C)c(N(C)C)n1", + "Cc1nccc(CNC(=O)Nc2cc(C(C)(C)C)nn2C(C)(C)C)n1", + "CCN(CC)CC(=O)NCC1CC(Nc2ncnc3cc(C)[nH]c23)C1", + "Cn1cc(C(=O)Nc2cnn(CCN3CCOCC3)c2)c(C(C)(C)C)n1", + "COCCc1nsc(NC[C@@H]2CC(=O)N(C(C)(C)C)[C@H]2c2cnn(C)c2)n1", + "CC/C=C\\C[C@H]1C(=O)C=C[C@@H]1CCCCCCCC(=O)O", + "CC/C=C/CC1=C(CCCCCCCC(=O)O)CCC1=O", + "O=C(O)C[C@H]1CCC(=O)[C@@H]1C/C=C\\CCOC1OC(CO)C(O)C(O)C1O", + "CCCCNC(=O)CC1CCN(C(=O)c2[nH]c(C)cc2C)CC1", + "CCCCOc1ccc(NC(=O)NCC2CCN(C)CC2)cc1", + "CC(C)(C)c1ncc(NC(=O)N2CCCC(N3CCCC3)C2)cn1", + "O=C(NC1CCC(C(=O)NS(=O)(=O)CC2CCC2)CC1)C1CCCC1", + "CC1CCN(C(=O)Nc2cc(C(C)(C)C)nn2C)CC12CCC2", + "Cn1cc(NC(=O)N2CCCC(CS(C)(=O)=O)C2)c(C2CCCCC2)n1", + "CC(=C\\C(=O)O)/C=C(\\C)CC(C)CCCCC(O)C(CO)C(=O)O", + "CC/C=C\\CC1C(CC(=O)O)CCC1OC1OC(CO)C(O)C(O)C1O", + "CCC(C)[C@H](NC(=O)N1CCN(C(=O)N[C@H](C(=O)O)C(C)CC)CC1)C(=O)O", + "OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O", + "O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O", + "OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O", + "CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](OP(=O)(O)O)[C@@H](O)[C@H]2O)[C@H](C)Cl)N(C)C1", + "CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](C)O)N(C)C1", + "CS(=O)(=O)NCC1CCCCN1C(=O)NCC1(N2CCSCC2)CCCC1", + "CCCCCC[C@@H](O)C/C=C\\CCCCCCCC(=O)O", + "CCCCCCCC/C=C\\CCCCCCC(O)C(=O)O", + "O=C(O)CCCCCCCCCCCCCCCCC(=O)O", + "CCCCCCCCCCCCCCCCCCOS(=O)(=O)O", + "O=S1(=O)OC(c2cc(Br)c(O)c(Br)c2)(c2cc(Br)c(O)c(Br)c2)c2ccccc21", + "O=C(Nc1ccc(Oc2ccc(Cl)cc2)c(Cl)c1)c1cc(I)cc(I)c1O", + "O=c1c2c(O)cccc2oc2cc(NS(=O)(=O)c3cccc(Cl)c3F)cc(O)c12", + "N#Cc1c(-c2ccccc2Cl)c2c([nH]c1=O)-c1ccccc1OC2", + "O=C1C([S+]([O-])c2ccc(Cl)cc2)=C(O)c2cccc3cccc1c23", + "O=C(O)c1cc2ccccc2cc1N1C(=O)c2ccccc2C1=O", + "Nc1ncc(C#Cc2c(F)ccc(NS(=O)(=O)c3cc(Cl)cc(CO)c3Cl)c2F)cn1", + "Cc1[nH]n(-c2nc3c(Cl)c(Cl)ccc3[nH]2)c(=O)c1C1OC(=O)c2ccccc21", + "O=C(Cn1nc2c(Sc3cccc(F)c3)nccn2c1=O)Nc1ccc(F)c(Cl)c1", + "Clc1cccc2c(-c3nnnn3-c3ccc4ccccc4c3)c[nH]c12", + "Fc1ccc(Nc2nc(-c3ccncc3)nc3ccccc23)cc1F", + "Nc1c(C(=O)Nc2ccc(F)c(F)c2)sc2nc(-c3ccncc3)ccc12", + "O=C(O)c1ccc(/C=C2\\SC(=S)N(Cc3cccc(C(F)(F)F)c3)C2=O)cc1", + "CC1=NN=C(c2cc3c(F)cccc3s2)c2cc3oc(=O)[nH]c3cc2C1", + "N#C/C(=C\\c1cccn1S(=O)(=O)c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccc(F)cc1", + "O=Cc1c2[nH]c3ccccc3c2cc2[nH]c3ccccc3c12", + "O=c1oc2ccccc2c(O)c1Cc1c(O)c2ccccc2oc1=O", + "COc1cc2cc(Oc3ccc4ccc(=O)oc4c3)c(=O)oc2cc1O", + "Oc1cccc(-c2nc3cnc(Br)cn3c2Nc2ccc3c(c2)OCO3)c1", + "Cc1cc(=O)nc(-n2nc(-c3ccco3)cc2NC(=O)c2ccc(Cl)cc2Cl)[nH]1", + "NC(=O)C(Sc1nc2c(cnn2-c2cccc(Cl)c2)c(=O)[nH]1)c1ccc(F)cc1", + "O=C(Nc1ccncc1)c1ccccc1C(=O)c1ccc(Cl)cc1", + "Cn1c2c(c3cc(O)ccc31)C(=O)C(Nc1ccc(Cl)cc1)=CC2=O", + "COc1ccc(OC)c(-c2cc(C(F)(F)F)c3c(n2)sc2c(=O)cc(O)[nH]c23)c1", + "COc1cc(C(F)(F)F)ccc1-c1ncnc2cc(S(=O)(=O)Nc3nccs3)ccc12", + "Cn1c(C(=O)Nc2ccccc2F)cc2c(=O)oc3ccccc3c21", + "O=C(Nc1nnc(-c2ccccc2)o1)c1ccc2ccccc2c1", + "O=C(Oc1ccc(NC2=NS(=O)(=O)c3ccccc32)cc1)c1cccnc1", + "O=c1nc[nH]c2c(-c3nc4ccccc4[nH]3)c(Nc3ccccc3)sc12", + "CCOC(=O)c1c2c3c(cccc3[nH]c1=O)C(=O)c1ccccc1-2", + "O=C(Nc1ccc(F)cc1)c1cnc(SCc2cc(OC(F)(F)F)ccc2B(O)O)nc1", + "COc1cc(/C=N/NC(=O)c2cc3cc(Br)ccc3o2)cc(Cl)c1OCC(=O)O", + "CNC(=O)c1cc(C#N)cc(C)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl", + "C[C@H]1Cc2c([nH]c3cc(Cl)c(F)cc23)[C@@]2(N1)C(=O)Nc1ccc(Cl)cc12", + "CC1=NN(c2ccccc2)C(=O)C1/C(=N/NC(=O)c1ccc(Cl)cc1)C(F)(F)F", + "O=C(OC1CCN(c2ccccc2Cl)C1=O)c1n[nH]c(=O)c2ccccc12", + "Cc1[nH]nc2ncc(C(=O)Nc3ccc(Oc4ccncc4)c(Cl)c3)cc12", + "O=C(O)c1cccc(NS(=O)(=O)c2ccc(Oc3ccccc3Cl)cc2)c1", + "O=C(CNC(=O)c1ccccc1)OCc1cc(-c2ccc(F)cc2F)on1", + "C=CC(=O)Nc1cc(NC(=O)c2cnn(-c3ccccc3F)c2)ccc1F", + "Cc1nnc(-c2cc3ccccc3n2CC(=O)Nc2ccc(F)cc2F)o1", + "Cn1ncnc1[C@H]1c2n[nH]c(=O)c3cc(F)cc(c23)N[C@@H]1c1ccc(F)cc1", + "O=C(Nc1nccs1)C(c1cc(F)ccc1O)N1Cc2ccccc2C1=O", + "N#Cc1ccccc1NC(=O)COc1ccc2ccccc2c1", + "COc1ccc(-c2csc3[nH]c(=S)n(-c4ccccc4)c(=O)c23)cc1", + "O=C(NCc1cncc(-c2ccoc2)c1)c1cc2ccccc2o1", + "O=C(O)[C@H](Cc1c[nH]c2ccccc12)N1C(=O)c2ccccc2C1=O", + "O=C(Nc1ccc(O)c(C(=O)O)c1)c1cccc(NC(=O)c2ccco2)c1", + "O=C(Nc1ccc2ncccc2c1)Nc1ccc2ncccc2c1", + "O=C(Nc1ccc2ccccc2c1)c1ccc(-n2cccn2)nc1", + "c1ccc2c(c1)OCC(c1nn3c(C4COc5ccccc5O4)nnc3s1)O2", + "O=C(O)c1cc(Nc2ccccc2C(=O)O)nc(Nc2ccccc2C(=O)O)n1", + "COc1cccc(-c2cc3nc(-c4cccnc4)c(C#N)c(N)n3n2)c1", + "CCOC(=O)c1nnn2c1nc(Sc1nc3ccccc3[nH]1)c1ccccc12", + "O=c1cc(CSc2nnnn2-c2ccccc2)nc2nc(-c3ccccc3)[nH]n12", + "CC(=O)c1c(O)c(C(C)=O)c2oc(=O)cc(-c3ccccc3)c2c1O", + "CC1(O)CC(=O)c2c(cc(O)c3c2C(=O)c2cccc(O)c2C3=O)C1", + "COc1cc(C)cc(C(=O)O)c1C1=C(O)c2cccc(O)c2C(=O)C1=O", + "COc1cc(C)c2c(c1C=O)Oc1c(c(C)c(O)c3c1C(O)OC3=O)OC2=O", + "CC(=O)c1cc(C(=O)OCC(=O)Nc2cccc(Br)c2)c2ccccn12", + "Cc1cc(/C(=C\\Nc2ccc(Cl)cc2)C(=O)Nc2ccc(Cl)cc2)on1", + "COc1ccc(NC(=O)c2cccnc2)cc1NS(=O)(=O)c1ccc(Cl)c(Cl)c1", + "COc1ccc(-c2ccccc2)cc1NS(=O)(=O)c1cc(Cl)cc(Cl)c1O", + "O=C(CSc1cc(NCc2ccc(Cl)cc2)ncn1)Nc1cc(F)ccc1F", + "O=C(Nc1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1", + "O=C(O)C[C@@H]1CCn2c1c(Sc1ccc(Cl)cc1)c1ccc(F)cc12", + "O=C(Nc1cccc(Cl)c1)c1oc2ccccc2c1NC(=O)C1CC1", + "O=C(NC(Cc1cc(=O)[nH]c2ccccc12)C(=O)O)c1ccc(Cl)cc1", + "O=C(NC(Cc1cc(=O)[nH]c2ccccc12)C(=O)O)c1ccccc1Cl", + "O=C(O)CCCc1cc2cc(Cl)ccc2n1S(=O)(=O)c1ccc2ncsc2c1", + "Nc1n[nH]c2cc(-c3ccc(=O)n(Cc4cccc(Cl)c4)c3)ccc12", + "COc1c(Cl)cc2c([nH]c3cnccc32)c1NC(=O)c1cccnc1C", + "CS(=O)(=O)c1ccc2nc(NC(=O)c3cccc(Cn4cc(Cl)cn4)c3)sc2c1", + "N#Cc1cc(C(=O)Nc2cccc(CN3CCCC3=O)c2)cnc1C(F)(F)F", + "O=C(Cn1cnc2ccccc2c1=O)N1CC(Oc2ccnc(C(F)(F)F)c2)C1", + "O=S(=O)(NCCOc1ccc(-c2ccc(F)cc2)nn1)c1ccccc1C(F)(F)F", + "NC(=O)CN1C(=O)C(=O)C(=C(O)c2ccccc2)C1c1ccccc1F", + "Cc1nnc(-c2ccc3ccn(CC(=O)Nc4ccccc4F)c3c2)o1", + "Cc1[nH]n2c(=O)cc(-c3ccccc3)nc2c1-c1ccccc1", + "O=C(NN=Cc1ccc2c3c(cccc13)CC2)c1cccnc1", + "O=C(CN1C(=O)c2cccc3cccc1c23)NCc1cccnc1", + "COc1cccc(-c2cc3nc(-c4ccccc4)cc(=O)n3[nH]2)c1", + "O=C(NC(c1ccccc1)c1nc2ccccc2[nH]1)c1ccco1", + "O=C(Nc1cccc(NC(=O)c2ccccc2)n1)c1ccccc1", + "O=C(NCc1ccc(-c2ccoc2)nc1)c1c[nH]c2ccccc12", + "O=C(Nc1ccc(NC(=O)c2cccnc2)cc1)c1ccccc1", + "COc1cc(/C=C(\\C#N)C(N)=O)cc(CSc2nc3ccccc3s2)c1O", + "Cn1nc(-c2ccc(NC(=O)c3ccc4c(c3)OCO4)cc2)ccc1=O", + "Cc1cc([N+](=O)[O-])c(NS(=O)(=O)c2cccc(C(=O)O)c2)cc1-c1cccnc1", + "Cc1cc(C)c2sc(NC(=O)c3ccc4ccccc4c3)nc2n1", + "Cc1[nH]c2ccccc2c1/C=N/NC(=O)c1csc2ccccc12", + "O=C(NCc1ccnc(-n2ccnc2)c1)c1cncc2ccccc12", + "O=C(Nc1cccc2ncccc12)c1ccc2nc(C3CC3)cn2n1", + "Cc1cccc(-c2cc3nc(-c4ccc(C)o4)c(C#N)c(N)n3n2)c1", + "CC(=O)Nc1cccc(-c2nc(-c3cccc(-c4ccn[nH]4)c3)no2)c1", + "O=C(CN1C(=O)c2ccccc2C1=O)NCc1cccnc1-n1ccnc1", + "O=C(Nc1nc2ccncc2[nH]1)c1ccc(NS(=O)(=O)c2ccccc2)cc1", + "Cc1nn(-c2ccccc2)c2nc3c(cc12)C(=O)NC(c1cccs1)N3", + "Cc1cccc(-c2nc3nc(C)cc(Nc4cccc5nsnc45)n3n2)c1", + "CC(=O)CC(c1ccc([N+](=O)[O-])cc1)c1c(O)c2ccccc2oc1=O", + "COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCCn1ccnn1", + "Cn1nc(-c2ccc(NC(=O)Cc3ccc(Br)cc3)cc2)ccc1=O", + "Cc1ccc(-n2nc3c(c2NC(=O)c2ccccc2Br)C[S+]([O-])C3)cc1", + "CCS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3ccccc3Br)cc2)nn1", + "Cn1ncc(Br)c1C(=O)Oc1cccc(/C=N/NC(=O)CSc2ccccn2)c1", + "O=C(O)C(Cc1ccccc1)NS(=O)(=O)c1ccc(Br)c2ccccc12", + "O=C(NCCCNC(=O)c1cccs1)c1ccc(-c2ccc(Cl)c(Cl)c2)o1", + "C/C=C(/C)c1c(Cl)c(O)c(C)c2c1Oc1cc(O)c(Cl)c(C)c1C(=O)O2", + "O=C(Nc1cccc(NCc2ccncc2)c1)c1ccccc1Cl", + "O=C(NCc1ccccn1)c1ccc(NS(=O)(=O)c2cccc(Cl)c2)cc1", + "O=C(CSc1ccc(-c2ccc(Cl)cc2)nn1)NCc1ccccc1", + "Cc1cc(NCc2cccnc2)n2ncc(-c3ccc(Cl)cc3)c2n1", + "Cc1ccc(C(=O)Nc2nnc(CC(=O)N/N=C/c3ccc(Cl)cc3)s2)cc1", + "Cc1nn(-c2nc(CC(=O)Nc3nc(-c4ccccc4)cs3)cs2)c(C)c1Cl", + "Cc1cc(Cl)ccc1OCC(=O)Nc1ccc2ccccc2c1", + "Cc1cccc(C)c1NC(=O)C1=Cc2cc(Cl)ccc2OC=C1", + "O=C(O)c1c[nH]c2cc(Cl)c(-c3ccc(C4(O)CCC4)cc3)cc12", + "Cc1cccc(C(=O)Nc2ccc(-c3ccc(CO)o3)c(Cl)c2)c1", + "COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1", + "COc1cc(NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)cc(OC)c1", + "Cc1cc(OCc2nc(-c3ccccc3Cl)cs2)ccc1OCC(=O)O", + "COc1ccc(Oc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2)cc1", + "O=C(Cn1cc(-c2nc(C3CC3)no2)ccc1=O)NCc1ccc(F)cc1F", + "O=C(NCCn1ncc2c(NCc3ccco3)ncnc21)c1ccc(F)cc1F", + "CCNC(=O)c1ccc(NC(=O)c2cc3c(C(F)(F)F)cc(C)nc3o2)cc1", + "CCOc1ccc(-c2cccc(NS(=O)(=O)c3ccc(OC(F)(F)F)cc3)c2)nn1", + "O=c1ccc(-c2ccccc2)nn1CCNS(=O)(=O)c1ccc(OC(F)(F)F)cc1", + "Cc1sc(CCNC(=O)c2ccc(C(F)(F)F)nc2)nc1-c1ccccc1", + "O=C(NC1CCc2ccc(F)cc21)c1cn[nH]c1-c1ccccc1", + "Cc1cccc(OCc2nc(C#N)c(NCc3ccc(F)cc3)o2)c1", + "Cc1nc2ccc(NC(=O)C3CC3)cc2c(=O)n1-c1ccc(F)cc1", + "Cc1ccccc1-n1ncc2c(NCc3ccc(F)cc3)ncnc21", + "O=C(NCC(O)c1cccc2ccccc12)c1cccc(F)c1", + "CCc1c(O)cc(-c2ccc(F)cc2)n(-c2ccccc2)c1=O", + "CCOC(=O)c1scc(-c2ccccc2)c1S(=O)(=O)Nc1ccccc1F", + "O=C(Nc1cnc2ccccc2c1)C1CCOc2ccccc21", + "O=C(Nc1cccnc1)c1ccc(OCc2ccccc2)cc1", + "O=C(Nc1ccc(Cc2ccncc2)cc1)c1ccccc1O", + "Cc1cccc(NC(=O)c2cccc(NC(=O)c3cccs3)c2)c1", + "Cc1ccc(S(=O)(=O)Nc2cc(-c3ccc(C#N)s3)ccc2C)cc1", + "CC1Oc2ccccc2C1NC(=O)c1c[nH]c(=O)c2ccccc12", + "Cc1nc(=O)c(-c2ccccc2)c(C)n1-c1cccc(C(=O)O)c1", + "O=C(Nc1ccc2c(c1)OCCO2)Nc1cccc2ccccc12", + "COc1ccc(S(=O)(=O)Nc2cc(-c3csc(C#N)c3)ccc2C)cc1", + "Cc1nc(C(=O)NCC(=O)O)c(O)c2ccc(Oc3ccccc3)cc12", + "O=C(O)CNC(=O)c1c(O)c2ccccc2n(Cc2ccccc2)c1=O", + "O=C(CC1(O)C(=O)Nc2ccccc21)CC1(O)C(=O)Nc2ccccc21", + "Cc1ccc(S(=O)(=O)CC(=O)Nc2nc(-c3ccc4c(c3)OCO4)cs2)cc1", + "CCc1c(C)sc(NC(=O)c2cccc3ccccc23)c1C#N", + "O=C(Nc1ccncc1)C(Sc1ccccc1)c1ccccc1", + "c1cncc(CNc2cccc(-c3nc4ccccc4[nH]3)c2)c1", + "Cn1cc(/C=N/NC(=O)c2cccc3cc[nH]c23)c2ccccc21", + "O=C(Cn1ccc2ccccc21)Nc1ccc(-c2ccn[nH]2)cc1", + "CC(Cc1nc(-c2ccccc2)no1)NC(=O)c1cccc(C#N)c1", + "CCc1nc(C#N)c(N/N=C/c2cccc(Oc3ccccc3)c2)o1", + "Cc1cc(C(=O)Nc2cccc(-c3nc4ccccc4o3)c2)n(C)n1", + "Cn1cc(/C=N/NC(=O)COc2ccccc2C#N)c2ccccc21", + "Cc1ccc2ncc3c(=O)n(CC(=O)Nc4ccccc4)[nH]c3c2c1", + "Cc1ccc(-n2nnnc2SCc2cc(=O)oc3cc(C)ccc23)cc1", + "Cc1cccc(N2C(=O)CC(Sc3nnc(Nc4ccccc4)s3)C2=O)c1", + "Cc1nc(-c2cccc(NC(=O)c3cc(-c4ccco4)[nH]n3)c2)oc1C", + "Cc1ccc(NC(=O)c2ccc3[nH]c(=O)n(C)c3c2)cc1-c1ncco1", + "Cn1cc(Oc2ccccc2C(=O)Nc2ccc3c(c2)CC(=O)N3)cn1", + "Cc1nn(-c2ccccc2)c2[nH]cc(C(=O)NCc3ccco3)c(=O)c12", + "Cc1cc(Nc2ccccc2C(=O)O)nc(Nc2cccc(C(=O)O)c2)n1", + "Cc1cc(Nc2ccccc2C(=O)O)nc(Nc2ccc(C(=O)O)cc2)n1", + "Cc1nc(-c2cccc(NC(=O)c3ccc(-n4ccnc4)cc3)c2)n[nH]1", + "O=C(Nc1cc(-c2ccncc2)[nH]n1)c1ccc(Cn2cccn2)cc1", + "NC(=O)c1ccc(-c2cnn3ccc(NCc4cccnc4)nc23)cc1", + "O=C(c1cc(-c2ccccc2)n[nH]1)N1CCc2nc3cc[nH]n3c(=O)c2C1", + "COc1nc(C)cnc1NS(=O)(=O)c1cccnc1-c1ccc(-c2nnco2)cc1", + "O=C(NC1CN(c2ncnc3ccsc23)C1)c1cccc(-n2cccn2)c1", + "Cc1ccc(S(=O)(=O)CC(=O)c2ccc3ccccc3c2)cc1", + "Cc1c(O)c(C)c2occ(Cc3ccc4c(c3)OCO4)c(=O)c2c1O", + "CC1(C)OB(O)c2cc(NC(=O)c3ccc(-n4cccn4)cc3Cl)ccc21", + "O=C(CCCn1c(=O)[nH]c2ccc(Br)cc2c1=O)NCc1cccc(Cl)c1", + "CC(NS(C)(=O)=O)c1nnc2n1-c1ccc(Br)cc1C(c1ccccc1Cl)=NC2", + "O=C(Nc1cc2c3c(c1)CCC(=O)N3CCC2)c1ccccc1Br", + "O=C(Cn1ccc2c(Br)cccc21)N[C@@H](Cc1ccccc1)C(=O)O", + "COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1ccc(Br)cc1", + "COC(=O)N1CCc2ccc(Br)cc2C1C(=O)Nc1ccc2c(c1)OCO2", + "O=C(c1cncc(Br)c1)N1CCN(C(=O)c2cc(-c3ccncc3)n[nH]2)CC1", + "COc1cccc(C(C)(C)c2oc3cc(Br)ccc3c2C(=O)O)c1", + "Fc1ccc(Nc2nc(Nc3cccc(Cl)c3)nc(N3CCOCC3)n2)cc1Cl", + "CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(=S)[nH]c(=O)c1C2c1ccc(Cl)cc1Cl", + "Cc1ccc(C(=O)NCCCNC(=O)c2sc3cc(Cl)ccc3c2Cl)cn1", + "O=C(CSc1ncc(CO)n1Cc1ccc(Cl)cc1)Nc1cccc(Cl)c1", + "CCOc1ccc(NC(=O)C2CC(=O)N=C(Nc3ccc(Cl)c(Cl)c3)S2)cc1", + "Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O", + "O=C(NC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1cc(Cl)c(Cl)s1", + "O=C(NC[C@@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1cc(Cl)c(Cl)s1", + "Cn1c(=O)c2c(nc(NCc3ccco3)n2Cc2ccc(Cl)cc2Cl)n(C)c1=O", + "COCCOc1nc(-c2ccc(Cl)c(Cl)c2)n(-c2ccc(NC(=O)CCl)cc2)n1", + "N#Cc1cc(CN2CCC(Nc3ncnc4sc(Cl)cc34)CC2)ccc1F", + "N#CC1(c2ccc(NC(=O)c3ccc(Cl)cc3)cc2)CCCC1", + "CCCN1C(=O)C(O)(c2c[nH]c3ccccc23)c2cc(Cl)ccc21", + "CC(C)c1c(O)cc(-c2ccncc2)n(-c2ccc(Cl)cc2)c1=O", + "CC(C)NC(=O)c1cccc(NC(=O)c2sc3ccccc3c2Cl)c1", + "CCN(C(=O)c1c(O)c2c(Cl)cccc2n(C)c1=O)c1ccccc1", + "Cc1ccc(-c2cc(NC(=O)C(C)Oc3ccccc3Cl)on2)cc1", + "O=C(Cn1ccc2ccc(Cl)cc21)N[C@@H](Cc1ccccc1)C(=O)O", + "CC(=O)Nc1cccc2c1c(Sc1ccc(Cl)cc1)c(C)n2CC(=O)O", + "O=c1[nH]c(SCCOc2ccc(Cl)cc2)nc(O)c1Cc1ccccc1", + "O=C(OCC(O)CO)c1ccccc1Nc1ccnc2cc(Cl)ccc12", + "O=C(COc1ccc(Cl)cc1)NC(Cc1c[nH]c2ccccc12)C(=O)O", + "CCOc1ccc(-c2csc(NC(=O)CS(=O)(=O)c3ccc(Cl)cc3)n2)cc1", + "CCNC(=O)c1noc(-c2cc(Cl)c(O)cc2O)c1-c1ccc(OC)cc1", + "Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)O)c1nnc(C)n1-2", + "O=C(CCCn1cccc1)Nc1nc(-c2cc3c(cc2Cl)NC(=O)C3)cs1", + "CCN1C(=O)COc2ccc(-c3noc(CNS(=O)(=O)c4ccc(Cl)cc4)n3)cc21", + "CC(=O)c1cc(C(=O)N[C@@H](C)Cn2ccc(-c3ccc(C#N)c(Cl)c3)n2)[nH]n1", + "C/C=C(/C)c1cc(O)c(C)c2c1Oc1cc(O)c(Cl)c(C)c1C(=O)O2", + "C#CCNC(=O)C(=O)c1c(C)c(C(=O)Nc2ccc(F)c(F)c2)n(C)c1C", + "C[C@H]1CO[C@@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12", + "Cc1c(CC(=O)O)c2cccnc2n1Cc1ccc(S(C)(=O)=O)cc1C(F)(F)F", + "O=C1CCc2cc(S(=O)(=O)Nc3ccc(OC(F)(F)F)cc3)cc3c2N1CCC3", + "N#Cc1ccnc(OC2CCCN(C(=O)Nc3ccc(C(F)(F)F)cc3)C2)c1", + "O=C(Cn1ncc2c(c1=O)N(CC1CC1)C(=O)CS2)Nc1ccccc1C(F)(F)F", + "O=C(NCCCn1nc(-c2ccco2)ccc1=O)Nc1ccc(OC(F)(F)F)cc1", + "CN(C)S(=O)(=O)c1ccc(-c2nnc(C(=O)NCc3ccc(C(F)(F)F)cc3)o2)cc1", + "COc1c(C)cnc2c1c(=O)n(CC(=O)Nc1ccc(OC(F)(F)F)cc1)c(=O)n2C", + "NC(=O)c1cnccc1N1CCC(c2nc3cc(C(F)(F)F)ccc3s2)CC1", + "O=C(NC1CCN(c2nnc3ccc(C(F)(F)F)cn23)CC1)c1cccc(F)c1", + "CC(C)(O)CNc1nc(Nc2ccnc(C(F)(F)F)c2)nc(-c2cccc(C(F)(F)F)n2)n1", + "CCc1nc2ccccc2c(C(=O)Nc2ccc(F)cc2)c1C", + "COc1ccc2nccc(C(=O)NCCc3ccc(F)cc3)c2c1", + "O=C(Cn1ccc2ccc(F)cc21)N[C@@H](Cc1ccccc1)C(=O)O", + "Cc1cc(F)cc2c1CN(S(=O)(=O)c1ccc3[nH]c(=O)ccc3c1)CC2", + "Cn1cc(OCc2ccc(F)cc2)c(=O)cc1C(=O)NCc1ccco1", + "CN(Cc1ccco1)C(=O)c1cccc(S(=O)(=O)Nc2ccccc2F)c1", + "O=C(c1cc(-c2ccc(F)cc2)c[nH]1)N1CC(S(=O)(=O)Cc2ccco2)C1", + "CNS(=O)(=O)c1ccc(CNc2ccc3nnc(-c4ccccc4F)n3n2)cc1", + "COC(=O)Nc1c(N)nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc1N", + "CC1CN(C(=O)c2cn[nH]c2-c2ccccc2)c2ccccc21", + "CN1c2ccccc2C(=O)N2CCc3c([nH]c4ccccc34)[C@H]21", + "O=C(N/N=C1\\CCCc2ccccc21)c1c[nH]c2ccccc12", + "Cc1ccc(CNc2ncnc3ccc(-c4ccc(CO)o4)cc23)o1", + "CC(=O)Nc1ccc(C(=O)NCc2cncc(-c3ccco3)c2)cc1", + "CC(NC(=O)c1ccccc1C(=O)O)c1ccc(-n2ccnc2)cc1", + "COc1cc(C#N)ccc1S(=O)(=O)Nc1ccc2c(c1)cc(C)c(=O)n2C", + "CS(=O)(=O)c1cc(NC(=O)c2ccc(Cn3cccn3)cc2)cc(C(=O)O)c1", + "O=C(O)c1ccccc1NC(=O)C1CCCN1C(=O)c1ccc([N+](=O)[O-])cc1", + "COc1ccc(CN(c2nccs2)S(=O)(=O)c2ccc3[nH]c(=O)oc3c2)c(OC)c1", + "O=c1[nH]c2ccccc2n1CCCSc1cccc2cccnc12", + "Cn1c(CCNC(=O)c2cccc(C#N)c2)nnc1-c1ccccc1", + "O=C(Nc1n[nH]c(CCc2ccccc2)n1)c1ccc2cc[nH]c2c1", + "Cc1cc(-c2ccncc2)nn1CCNC(=O)c1cccc(C#N)c1", + "O=C(NCCc1nnc2ccccn12)Nc1cccc2ccccc12", + "CC1(C)C(=O)Nc2ccc(C(=O)Nc3ccc(-n4cnnc4)cc3)cc21", + "N=C(N)c1ccc2cc(OC(=O)c3ccc(N=C(N)N)cc3)ccc2c1", + "O=C(Cc1c[nH]c2ccccc12)N1CCc2nc3cc[nH]n3c(=O)c2C1", + "CCC(C(=O)Nc1nc2ccccc2[nH]1)n1cnc2ccccc2c1=O", + "CNC(=O)c1cccc(N2CC(O)=C(c3nc4ccccc4[nH]3)C2=N)c1", + "N#Cc1c(N)nc(SCC(N)=O)c(C#N)c1-c1ccc(OCC2CC2)cc1", + "Cn1nc(-c2cccnc2)cc1CNC(=O)Cn1c(=O)oc2ccccc21", + "COc1ccc2nc(C)cc(SCC(=O)Nc3csc4nc(=O)c(C)nn34)c2c1", + "Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(-c3ccccc3)nn2)n(C)c1=O", + "CC(C)(C)C(=O)Nc1ccc2c(c1)C(=O)C(=O)c1ccccc1-2", + "CCOc1ccc(NC(=O)c2cc3ccccc3cc2O)cc1", + "CC(=O)C1=C(O)C(=O)N(Cc2ccccc2)C1c1ccccc1", + "CCCOC(=O)c1ccc(NC(=O)c2csc3ccccc23)cc1", + "Cc1cccc(NC(=O)CS(=O)(=O)c2ccc3ccccc3c2)c1", + "O=C(c1c(-c2ccccc2)oc2ccc(O)cc12)N1CCOCC1", + "CCOC(=O)c1ccc(NC(=O)C2=Cc3ccccc3OC2)cc1", + "CC(C)Oc1ccc(C(=O)Nc2cc(=O)oc3ccccc23)cc1", + "Cc1cc(=O)oc2cc(NC(=O)C(C)Oc3ccccc3)ccc12", + "O=C(O)C(Cc1ccccc1)NS(=O)(=O)c1ccc2ccccc2c1", + "O=C(O)c1ccc(NC(=O)C2CC2c2ccc3c(c2)OCCO3)cc1", + "COC(=O)c1ccc(NC(=O)C2CC(=O)OC2c2ccccc2)cc1", + "COc1cccc(C(=O)COc2ccc(CC3SC(=O)NC3=O)cc2)c1", + "NC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4C[C@H]3C[C@H]2CC1=O", + "CCCc1c2oc(C(=O)O)cc(=O)c2cc2c(=O)cc(C(=O)O)n(CC)c12", + "CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(Cl)c(Br)c3)ncnc2cn1", + "O=C(Nc1ccc(I)cc1)N1CCC(n2c(=O)[nH]c3c(Br)cccc32)CC1", + "CCC[C@H](NC(=O)/C(C#N)=C/c1cccc(Br)n1)c1ccccc1", + "CC(Oc1ccc(Cl)cc1Cl)C(=O)N/N=C1/CCCc2ccccc21", + "O=C(COc1ccc(Cl)cc1Cl)Nc1cccc(N2CCCCC2=O)c1", + "Cc1cc(C)c(C(=O)CSc2nnc(-c3ccc(Cl)cc3Cl)n2N)c(C)c1", + "O=c1[nH]c2cc(Cl)c(Cl)cc2n1C1CCN(Cc2ccc(Cl)cc2)CC1", + "O=C(Nc1c(F)cccc1F)N1CCN(Cc2nnnn2-c2ccc(Cl)cc2)CC1", + "COc1ccc(Cl)cc1C(=O)NCC1CC(=O)N(c2ccc(F)cc2)C1", + "O=C(Nc1ccc(CC(=O)N2CCOCC2)cc1)c1ccc(F)cc1Cl", + "O=C(Cc1c[nH]c2ncccc12)NC1(c2ccc(Cl)cc2)CCC1", + "CC(NC(=O)c1cc(-c2ccc(Cl)cc2)cn1C)c1cccnc1", + "CCn1cc(-c2ccc(Cl)cc2)cc1C(=O)NCc1cccnc1", + "COc1cccc(NCC(=O)Nc2ncc(Cc3cccc(Cl)c3)s2)c1", + "Cn1c(=O)[nH]c2cc(C(=O)N3CCC(Oc4ccccc4Cl)C3)ccc21", + "O=C(CCC(=O)Nc1noc2ccccc12)NCCc1ccc(Cl)cc1", + "O=C(NC[C@@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1ccc(Cl)s1", + "O=C(NC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1ccc(Cl)s1", + "Cc1onc(-c2ccccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O", + "Cn1ncc(C(=O)NCCc2c[nH]c3ccc(Cl)cc23)c1-n1cccc1", + "CNC(=O)NC(=O)CSc1nnc(Cc2ccccc2)n1-c1ccc(Cl)cc1", + "O=C1C=C(NCc2ccccc2)CC(c2ccc(Cl)cc2)C1", + "COc1ccc(C2CC(=O)C=C(Nc3ccc(Cl)cc3)C2)cc1", + "O=C(NCCc1cccs1)c1ccc(CS(=O)(=O)Cc2ccccc2Cl)o1", + "Cc1ccc(N2CCC(NC(=O)c3cc(F)cc(F)c3)C2=O)cc1C", + "Cc1cc(NC(=O)Nc2ccc(N(C)C)cc2)c2cc(F)cc(F)c2n1", + "COc1cc(F)ccc1-c1cc(Nc2cc(CS(C)(=N)=O)ccn2)ncc1F", + "O=C(NCC1CC(=O)N(c2ccccc2)C1)Nc1ccccc1C(F)(F)F", + "Cc1ccc(N2CC(CNC(=O)Nc3ccccc3C(F)(F)F)OC2=O)cc1", + "Cc1sc2nc(C)n(NC(=O)c3ccc(COCC(F)(F)F)cc3)c(=O)c2c1C", + "CC(=O)Nc1ccc(OC[C@](C)(O)C(=O)Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)cc1", + "O=C(Nc1cccc(OC(F)(F)F)c1)N1CCCC(c2nnc3ccccn23)C1", + "Cc1cc(C)n(-c2ccc(=O)n(CCNC(=O)c3cccc(C(F)(F)F)c3)n2)n1", + "C[C@H]1OC[C@]2(c3cc(NC(=O)c4cnc(C(F)F)cn4)ccc3F)N=C(N)SC[C@H]12", + "Cc1cc(=O)c(C(=O)N2CCCC(c3nn[nH]n3)C2)nn1-c1ccccc1C(F)(F)F", + "O=C(NCC1(O)CCc2ccccc2C1)c1ccccc1C(F)(F)F", + "CN(Cc1cccc(O)c1)C(=O)C1CC1c1ccccc1OC(F)(F)F", + "O=C(Nc1ccc(OCC2CCCO2)cc1)c1cccc(C(F)(F)F)c1", + "O=C1CC(CNS(=O)(=O)c2cccc(C(F)(F)F)c2)CN1Cc1ccc(F)cc1", + "CNCc1ccc(-c2[nH]c3cc(F)cc4c3c2CCNC4=O)cc1", + "Cn1cc(C(=O)N[C@H](CC(N)=O)c2ccccc2)c2cc(F)ccc21", + "O=C(NCc1ccco1)C1CCCN1c1ccnc2c(F)cccc12", + "CC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1ccc(F)cc1", + "O=C(c1ccoc1)N1CCCC(c2cc(-c3ccc(F)cc3)n[nH]2)C1", + "Cc1ccc(C)c(NC(=O)Cn2[nH]c(-c3ccc(F)cc3)cc2=O)c1", + "COc1ccc(-c2ccc(C)c(NS(=O)(=O)c3ccc(OC)c(F)c3)c2)nn1", + "Cc1ccc2c(c1)C(=O)N(C(C)C(=O)Nc1ccc(F)c(NS(C)(=O)=O)c1)C2=O", + "Cc1nn(C2CCS(=O)(=O)C2)c(C)c1NC(=O)c1cc(=O)c2ccc(F)cc2o1", + "Cc1cc(=O)n(CC(=O)NCCn2nc(-c3ccc(F)cc3)ccc2=O)cn1", + "CC(O)(CNC(=O)Cc1ccc(F)cc1)c1cc2ccccc2s1", + "c1nn(C2CCOCC2)cc1Nc1ncc2nnn(-c3ccc4cn[nH]c4c3)c2n1", + "O=C(Cc1c[nH]c2ccccc12)N[C@@H]1c2ccccc2C[C@@H]1O", + "OCC(O)C(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12", + "Cc1cccc(OCC(=O)Nc2cccc3nc(C)ccc23)c1", + "O=C(Cc1cccc2ccccc12)Nc1onc2c1CCCC2", + "CCc1ccccc1NC(=O)c1ccnc2ccc(OC)cc12", + "Cc1ccccc1OCC(=O)NCc1cncc(-c2ccsc2)c1", + "CCC(Sc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)O", + "Cc1nc(-c2ccc(NC(=O)C(C)Oc3ccccc3)cc2)cs1", + "N#C/C(=C\\c1ccc(O)c(O)c1)C(=O)NCCCc1ccccc1", + "Cn1ccc2ccc(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)cc21", + "Cn1c(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc2ccccc21", + "Cn1ccc2cc(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)ccc21", + "CC(C)(C)c1ccc(C(=O)NN2C(=O)c3ccccc3C2=O)cc1", + "COC(=O)c1cccc(NC(=O)CCc2cccc3[nH]ccc23)c1", + "Cc1ccc(C)c(OCc2ccc(C(=O)Nc3ccncc3)o2)c1", + "N#Cc1ccccc1NC(=O)c1ccc(OCC2CCCO2)cc1", + "CC(=O)Nc1ccc(NC(=O)c2oc3ccc(C)cc3c2C)cc1", + "COc1cccc2c(=O)cc(C)n(CC(=O)Nc3ccccc3)c12", + "COc1cc(OC)cc(C(=O)Nc2cccc3nc(C)ccc23)c1", + "O=C(/C=C/c1ccc(O)cc1)NCCc1c[nH]c2ccc(O)cc12", + "CCC(=O)Nc1ccc(NC(=O)CC2OC(=O)c3ccccc32)cc1", + "Cc1ccc(C2COCCN2C(=O)c2c[nH]c(=O)c3ccccc23)o1", + "COc1ccc(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)cc1", + "CC1(C)C(=O)N(CC(=O)Nc2ccc3c(c2)OCO3)c2ccccc21", + "COc1cc(OC)cc(C(=O)NCc2cncc(-c3ccco3)c2)c1", + "Cc1cc(NC(=O)c2ccc3c(c2)OCO3)ccc1N1CCCC1=O", + "COc1cc(OC)cc(C(=O)NCc2ccc(-c3ccoc3)nc2)c1", + "Cc1ccc(NC(=O)c2ccccc2C(=O)O)cc1NC(=O)C1CC1", + "CCc1ccc(C(=O)COc2ccc(CC3SC(=O)NC3=O)cc2)nc1", + "CCC(=O)NS(=O)(=O)c1ccc(-c2c(-c3ccccc3)noc2C)cc1", + "COc1ccc(C2=NN(C(=O)C3CC3C(=O)O)C(c3ccco3)C2)cc1", + "COc1cccc(N2CC(C(=O)Nc3cccc(C(=O)O)c3)CC2=O)c1", + "Cc1noc(C)c1-c1ccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)cc1", + "CSc1ccccc1C(=O)NCC1CN(c2ccc3c(c2)OCO3)C(=O)O1", + "Cc1noc(C)c1-c1ccc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)cc1", + "COC(=O)c1sccc1S(=O)(=O)Nc1ccc(Nc2ccccc2)cc1OC", + "COc1ccc(OC)c2[nH]c(C(=O)N[C@@H](C(=O)O)c3ccc(O)cc3)cc12", + "CC(C)n1cnc2cc(CNC(=O)c3ccc(C#N)cc3)ccc21", + "O=C(NCCn1ccc2ccccc21)Nc1c[nH]c2ccccc12", + "CC(C)c1nc2ccc(NC(=O)c3cccc4[nH]ccc34)cc2[nH]1", + "Cc1ccc(CNC(=O)c2ccc(-c3cncnc3)nc2)cc1C", + "CNC(=O)C1=C(C)Nc2nc3ccccc3n2C1c1ccccc1", + "O=C(Cc1cccc2ccccc12)NCCn1ccn2nccc12", + "O=C(CNC(=O)C1CC1)Nc1ccc(-n2cnc3ccccc32)cc1", + "COc1ccc(-c2nc3ccc(C4=NNC(=O)CC4C)cc3[nH]2)cc1", + "Cc1cc(C)cc(OCC(=O)N/N=C/c2cnc3ccccc3n2)c1", + "Cc1cc(C)cc(Nc2nccc(Nc3ccc(C(=O)O)cc3)n2)c1", + "CCC(=O)Nc1ccc(C(=O)N/N=C/c2c[nH]c3ccccc23)cc1", + "Cc1ccc(-c2cc(=O)n(CC(=O)NCc3ccncc3)cn2)cc1", + "Cc1ccc(-c2nnc(C)c(NCc3ccc4c(c3)OCO4)n2)cc1", + "Cc1ccc(NC(=O)CSc2nc(=O)cc(N)n2-c2ccccc2)cc1", + "COc1ccc(NC(=S)NNC(=O)c2cc(-c3ccccc3)sc2N)cc1", + "O=C(NCCC(c1ccccc1)c1ccccc1)c1n[nH]c(=O)[nH]c1=O", + "COCOc1ccc(NC(=O)c2cccc(Nc3cnccn3)c2)cc1", + "Cc1noc(C)c1CC(=O)Nc1cccc(C(=O)Nc2ccccn2)c1", + "C=C(C)C(=O)Nc1cccc(-c2ncnc3[nH]cc(C(=O)OCC)c23)c1", + "CCOc1ccccc1NC(=O)C1CC(=O)n2c(nc3ccccc32)N1", + "CSc1nc2ccc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc2s1", + "O=C(O)c1cccc(C(=O)CCC2OC(n3cnc4c(=O)nc[nH]c43)C(O)C2O)c1", + "Cc1ccc(CNC(=O)CSc2ccc(-c3ccncc3)nn2)cc1", + "Cc1ccc2nc(CSc3nc4c(cc3C#N)CCCC4)[nH]c2c1", + "c1ccc(-c2nccn2CCCNc2ncnc3ncccc23)cc1", + "Cc1ccc(-n2ncc3c(NCc4ccccn4)ncnc32)cc1C", + "Cn1cc(-c2ccc(CNC(=O)Cn3cnc4ccccc43)cn2)cn1", + "Cn1c(CCNC(=O)c2cc(-c3ccccn3)n[nH]2)nc2ccccc21", + "CC1=C(C(=O)Nc2ccccc2C)C(c2cccnc2)n2ncnc2N1", + "NC(=O)N1CCc2cc(NC(=O)c3ccccc3Cn3cncn3)ccc21", + "COc1ccc(NC(=O)CCc2c[nH]c3ccccc23)cc1-n1cnnn1", + "CCc1nnc(NC(=O)COc2ccc(C)cc2-n2nc3ccccc3n2)s1", + "CO/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(/C=C\\c3scnc3C)CS[C@H]12)c1csc(N)n1", + "O=c1c2cc(O)ccc2oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12", + "O=c1c2cc(O)ccc2oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12", + "O=c1c2cc(O)c(O)cc2oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12", + "O=c1c2cc(O)c(O)cc2oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12", + "O=c1c2c(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2oc2c(O)ccc(O)c12", + "CCOc1cc(-c2ccc(O)cc2)cc(=O)c2c(C)oc(C)c12", + "CC1Cc2ccc3c(c2C(O)C1)C(=O)c1cccc(O)c1C3O", + "CCCCOc1ccc(-c2cc3ccc(O)cc3oc2=O)cc1", + "CC(C)=CCc1c(O)cc(-c2cc3ccc(O)cc3o2)cc1O", + "C/C=C(/C)c1cc(O)c(C)c2c1Oc1cc(O)cc(C)c1C(=O)O2", + "CC1CC(=O)C2=C(C1)C1OC1C1(O)C2C(=O)c2cccc(O)c2C1O", + "COC(=O)C1C(c2ccc(O)cc2)C(C(=O)O)C1c1ccc(O)cc1", + "Cc1c(O)c(C)c2c(c1O)C(=O)[C@H](Cc1ccc3c(c1)OCO3)CO2", + "COc1cc2c(c(OC)c1OC)C(=O)c1c(cc(C)c(O)c1OC)C2=O", + "COc1ccc(-c2oc3cc(OC)c(OC)c(O)c3c(=O)c2OC)cc1O", + "COc1cc(-c2oc3cc(OC)c(OC)c(O)c3c(=O)c2OC)ccc1O", + "COc1cccc(O)c1-c1cc(=O)c2c(O)c(OC)c(OC)c(OC)c2o1", + "COC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)/C=C/c1ccc(O)c(O)c1", + "COCc1c(O)c(C(=O)O)c(C)c2c1OC(=O)c1c(C)cc(O)c(CO)c1O2", + "Brc1cccc(C2(CNC(c3cccnc3)c3ncc[nH]3)CC2)c1", + "O=C(Cn1c(=O)n(C2CCCC2)c2ncccc21)Nc1ccc(Br)cc1", + "O=C(NCc1ccc(F)cc1)C1CCN(S(=O)(=O)c2cc(Cl)cc(Cl)c2)CC1", + "O=C(NC(=S)Nc1ccc(CN2CCOCC2)cc1)c1cccc(Cl)c1Cl", + "CO[C@H](c1c(NC(=O)Nc2cnc(-n3nccn3)c(Cl)c2)cnc2cc(Cl)nn12)[C@@H](C)OC", + "O=C(NCc1ccc(F)c(Cl)c1)C1CCN(c2nnc3ccccn23)CC1", + "CC/C(=N/NC(=O)C1CC1c1ccccc1)c1cccc(Cl)c1", + "CCc1ccc(NC2CC(=O)N(c3ccc(Cl)cc3C)C2=O)cc1", + "CCN1C(=O)CCc2cc(NC(=O)Cc3ccccc3Cl)ccc21", + "O=C(Nc1ccc(Cl)cc1)c1ccccc1NC(=O)C1CCCC1", + "Cc1ccc(N2C(=O)CC(NCCc3ccc(Cl)cc3)C2=O)cc1", + "O=C(Nc1ccccc1)c1ccc(Cl)c(NC(=O)C2CCCC2)c1", + "CCOc1ccc2c(c1)C(NC(C)=O)C(=O)N2Cc1cccc(Cl)c1", + "COc1ccc(NC(=O)Cc2ccc(Cl)cc2)cc1N1CCCC1=O", + "Cc1ccccc1OCC(=O)NCC1CN(c2cccc(Cl)c2)C(=O)O1", + "O=C(O)c1cccc(NC(=O)N2CCC(Oc3ccccc3Cl)CC2)c1", + "Clc1cccc(C2(CNC(c3ccccc3)c3ncn[nH]3)CC2)c1", + "CCCOc1ccc(NC(=O)c2cncc(-c3cnn(C)c3)c2)cc1Cl", + "CC(NC(=O)c1cn[nH]c1-c1ccc(Cl)cc1)c1cccc(NS(C)(=O)=O)c1", + "CCC1(C)Cc2c(sc3nnn(CC(=O)Nc4cccc(Cl)c4)c(=O)c23)CO1", + "Cc1ccc(NC(=O)C(C)Sc2nnc(C)n2-c2cccc(Cl)c2)cc1", + "CN1CCN(NC(=O)c2cc(-c3ccc(Cl)s3)nc3ccccc23)CC1", + "C[C@H](CN(C)C)Oc1nc(Nc2cc3cccc(Cl)c3cn2)cnc1C#N", + "Cn1ncc2c1CCN(C(=O)c1ccc(Cn3cc(Cl)cn3)cc1)C2C(N)=O", + "CC(O)c1cc(C(=O)N[C@@H](C)Cn2ccc(-c3ccc(C#N)c(Cl)c3)n2)n[nH]1", + "COc1ccc(/C=N/NC(=O)CSc2nnnn2-c2ccc(Cl)cc2)c(OC)c1OC", + "O=C(Nc1ccc2c(n1)CCC2)N1CC(O)CC1c1ccc(F)c(F)c1", + "Cc1ccc(N2CC(CNC(=O)Nc3c(F)cccc3F)CC2=O)cc1", + "Cc1nn(CCNC(=O)c2ccccc2SC(F)F)c(C)c1-c1ccco1", + "Cc1nn(CCNC(=O)c2ccccc2S(=O)(=O)C(F)F)c(C)c1-c1ccsc1", + "O=C(NCC(=O)N1CCN(c2ccccn2)CC1)c1ccc(OC(F)(F)F)cc1", + "Nc1nnc(CCCCc2ccc(NC(=O)Cc3cccc(OC(F)(F)F)c3)nn2)s1", + "O=C(NCC1CCCC12NC(=O)NC2=O)Nc1ccn(-c2cccc(C(F)(F)F)c2)n1", + "COc1ccccc1NC(=O)N1CCC(COc2ccc3nnc(C(F)(F)F)n3n2)C1", + "Cc1cccc(-c2nc(C)c(CCNS(=O)(=O)c3ccccc3F)s2)c1", + "O=C(O)c1cccc(C(=O)N2CCCCC2Cc2ccc(F)cc2)n1", + "O=C(COc1ccc(F)cc1)N[C@H]1CCC(=O)N[C@@H]1c1ccccc1", + "Cc1ccccc1OCC(=O)NC1CC(=O)N(c2ccc(F)cc2)C1", + "CN1C(=O)C(C)(C)COc2cc(NC(=O)c3cccc(F)c3)ccc21", + "CCc1nc(-c2ccccc2NC(=O)C(C)Oc2ccccc2F)n[nH]1", + "Cc1cc2c(F)c(Oc3ncnn4cc(OC[C@@H](C)O)c(C)c34)ccc2[nH]1", + "Cn1cccc1C(=O)N1CCC(n2c(=O)[nH]c3ccc(F)cc3c2=O)CC1", + "Cc1oc(-c2[nH]ncc2C(=O)N2CCOCC2)cc1S(=O)(=O)Nc1cccc(F)c1", + "Cc1cc(I)ccc1NC(=O)C1CC(O)CN1C(=O)Oc1ccccc1", + "Cc1cc(C(=O)NCCOc2ccccc2-c2ccccc2)n[nH]1", + "CN(CCNC(=O)c1cc(=O)[nH]c2ccccc12)c1ccccc1", + "O=c1[nH]c2ccccc2c(=O)n1CCN1CCc2ccccc2C1", + "C[C@H](NC(=O)CCc1nc2ccccc2c(=O)[nH]1)c1ccccc1", + "NC[C@@H](C(=O)Nc1ccc2cnccc2c1)c1ccc(CO)cc1", + "CC(C)Oc1ccc(C(=O)Nc2cccc(-c3ccn[nH]3)c2)cc1", + "O=C(Nc1ccc(-c2nc3ncccc3o2)cc1)C1CCCCC1", + "O=C(Cn1cnc2ccccc21)NCC1Cc2ccccc2CO1", + "CC(C)(C)c1ccc(C(=O)Nc2cc(-c3ccccn3)no2)cc1", + "CCOC(=O)c1nc(NC(C)c2ccccc2)c2ccccc2n1", + "CCCc1cc(C(=O)N/N=C/c2ccc(C)o2)c2ccccc2n1", + "Cc1ccc(OC2CCN(C(=O)c3ccc4cc[nH]c4c3)C2)nc1", + "CCc1ccccc1NC(=O)COc1nc(C)nc2ccccc12", + "COc1ccc(CCC(=O)N/N=C/c2c[nH]c3ccccc23)cc1", + "C[C@H](NC(=O)OCc1ccccc1)c1ncc(-c2ccccc2)[nH]1", + "O=C(Cc1ccsc1)N[C@H]1CCN(C(=O)c2ccc3cc[nH]c3c2)C1", + "CCCOc1ccc(S(=O)(=O)Nc2cccc(-c3cccnc3)n2)cc1", + "CNC(=O)Cc1ccc(NS(=O)(=O)c2c(C)ccc3cccnc23)cc1", + "CC(=O)N1CCC(C(=O)Nc2nc(-c3cc4ccccc4o3)cs2)CC1", + "CCNS(=O)(=O)c1ccc(NC(=O)Nc2cccc3ccccc23)cc1", + "O=C(c1ccc2cc[nH]c2c1)N1C[C@H]2C[C@@H]1CC2NS(=O)(=O)c1cccs1", + "Cc1oc(C(=O)NCc2cccnc2)cc1S(=O)(=O)N(C)c1ccccc1", + "COc1cc(OC)cc(C(=O)NCCOc2ccc(-c3cccs3)nn2)c1", + "COc1cccc(N2CC(=O)N(NC(=O)CSc3ccccc3)CC2=O)c1", + "Cn1nc(-c2ccccc2)cc1C(=O)N1CC(S(=O)(=O)Cc2ccco2)C1", + "CN(C)S(=O)(=O)c1ccc(C(=O)NCc2ccnc(-c3ccco3)c2)cc1", + "COc1cc(C(=O)Nc2nnc(Cc3ccccc3)s2)cc(OC)c1OC", + "O=C(NC1C[C@H]2C[C@@H]1N(C(=O)Nc1ccc3c(c1)OCO3)C2)c1cccs1", + "COC(=O)c1ccc(S(=O)(=O)Nc2cc(C)nn2-c2ccccc2)cc1OC", + "Cc1onc(-c2ccccc2)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O", + "COC(=O)C1=C(C#N)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1", + "COc1cccc(C2C3=C(COC3=O)Nc3c2c(=O)n(C)c(=O)n3C)c1OC", + "Cc1cccc(NC(=O)Cc2csc(Nc3ccccc3)n2)c1C", + "CC1=C(C(=O)Nc2ccccc2)C(c2ccccc2)NC(=S)N1C", + "Cc1cc2nc(SCC(=O)N3CCc4ccccc43)[nH]c2cc1C", + "Cc1cccc(C(=O)Nc2nnc(-c3c(C)cc(C)cc3C)s2)c1", + "Cc1cccc(-n2nc3c(c2NC(=O)Cc2cccs2)CSC3)c1C", + "Cc1cncc(CCC(=O)Nc2ccc(Nc3ncccn3)cc2)c1", + "O=C(Nc1cccc(-c2ccn[nH]2)c1)c1ccc(N2CCCC2)nc1", + "COCCCNc1nc2c(-c3ccccc3)nnn2c2ccccc12", + "Cn1ncc(C(=O)NCCc2c[nH]c3ccccc23)c1-n1cccc1", + "Cc1cc(NC(=O)c2ncnc3c2CCCC3)n(-c2ccccc2)n1", + "Cc1cc(C)n(Cc2cccc(C(=O)N/N=C/c3cccnc3)c2)n1", + "CCn1nc(C)cc1C(=O)Nc1cccc(C(=O)Nc2ccccn2)c1", + "O=C(Cc1n[nH]c(=O)c2ccccc12)NC1CCN(c2ccccn2)C1", + "Cc1cc(C)cc(-c2cc(NC(=O)c3ccc(NC(N)=O)cc3)n[nH]2)c1", + "CC(C)C(=O)Nc1cccc(NC(=O)c2cccc(-c3ncn[nH]3)c2)c1", + "Cc1ccc(NC(=O)N2CC(c3nc(-c4cccnc4)no3)C2)cc1C", + "Cc1ncn(CC(=O)NCc2ccc(-c3cccnc3)nc2)c(=O)c1C", + "Cc1ccccc1NC(=O)Cn1nc(-c2cccnc2)n(C2CC2)c1=O", + "CC(NS(=O)(=O)c1cc2c3c(c1)CC(=O)N3CCC2)c1nnc2ccccn12", + "Cn1cnnc1-c1ccc(NS(=O)(=O)c2ccc(N3CCCC3=O)cc2)cc1", + "CCOC(=O)c1ccc(NC(=O)N2CCc3nc4cc[nH]n4c(=O)c3C2)cc1", + "Cc1nc(NCc2ccccc2Cn2ccnc2)c2c(C)csc2n1", + "CN(C)C(CNc1ncnc2cnccc12)c1csc2ccccc12", + "Cc1cc(NC(=O)Cn2cnc3c(cnn3C)c2=O)n(Cc2ccccc2)n1", + "Cc1cc(C)nc(NS(=O)(=O)c2ccc(Nc3nc(-c4sc(N)nc4C)cs3)cc2)n1", + "Nc1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[nH]1", + "Cc1cc(C)c(S(=O)(=O)Nc2cccc3ccccc23)c(C)c1", + "O=C(O)C1CCN(C(=O)C2CC2c2ccc3ccccc3c2)C1", + "O=c1c(CCCOCc2ccccc2)c(O)[nH]c2ccccc12", + "COc1ccc2c(=O)c(-c3c(C)cc(C)cc3C)c(O)[nH]c2c1", + "Cc1ccc(C(=O)NCC(O)c2cc(-c3ccco3)cs2)c(C)c1", + "CC(C)(C)c1ccc(C2NC(=O)C(O)=C2C(=O)c2cccs2)cc1", + "Cc1cc(C(=O)NCC(O)c2ccc(-c3ccsc3)cc2)c(C)o1", + "O=S(=O)(NCC(O)(c1cccs1)C1CC1)c1cccc2ccccc12", + "Cc1ccccc1OCC(=O)NCC(O)(c1cccs1)c1cccs1", + "O=C(O)c1ccc(OCCNC(=O)C2CCc3ccccc32)cc1", + "O=C(NCC(O)(c1ccccc1)C1CC1)c1ccc2c(c1)OCO2", + "Cc1cccc(CC(=O)NCC(O)c2ccc(-c3ccco3)o2)c1", + "COc1ccc(CCNc2cc(=O)oc3ccccc23)cc1OC", + "COc1cccc2cc(C(=O)NCCC(O)c3ccccc3)oc12", + "COC(=O)c1ccc(NC(=O)CCc2ccc3c(c2)CCO3)cc1", + "COc1ccc(OC)c(C(=O)N2CCc3c(cccc3C(=O)O)C2)c1", + "COC(=O)c1ccc(C(=O)NCC2(O)CCOc3ccccc32)cc1", + "C[C@@H](O)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O", + "COC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O", + "Cc1ccccc1OCC(=O)NCC(O)(c1ccoc1)c1ccco1", + "COc1ccc(S(=O)(=O)n2cc(CCC(=O)O)c3cc(OC)ccc32)cc1", + "CC1(C)OC[C@H](NC(=O)Nc2ccc(Br)cc2Br)[C@H](c2ccccc2)O1", + "O=C(c1cc2n(n1)C(C(F)(F)F)CC(c1ccc(Br)cc1)N2)N1CCCCC1", + "CCOP(=O)(Cc1ccc(C(=O)Nc2ccc(Br)cc2C#N)cc1)OCC", + "O=C(Nc1cncnc1N1CCCC1)C1CC(=O)N(c2cccc(Br)c2)C1", + "CC1CN(S(=O)(=O)c2ccc(C(=O)Nc3cc(Cl)cc(Cl)c3)cc2)CC(C)O1", + "CC(=O)Nc1cccc(/C(C)=N/NC(=O)CN(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)c1", + "COc1cc(/C=N/NC(=O)N/N=C/c2cc(Cl)c(OC)c(OC)c2)cc(Cl)c1OC", + "Cc1cnc(NC(=O)CSc2n[nH]c(C(NC(=O)c3ccc(Cl)cc3Cl)C(C)C)n2)s1", + "C/C(=N\\NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)c1cc(Cl)ccc1O", + "Cc1ccc(NC(=O)C2CCCN(c3ccc(-n4cncn4)nn3)C2)c(Cl)c1", + "COc1ccc(Cl)cc1NC(=O)C1CCCN(c2cc(-n3cncn3)ncn2)C1", + "CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(=O)O", + "O=C(NO)C1(CS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CCOCC1", + "CC(C(=O)NC(C)(C)C(=O)Nc1ccccc1)c1c(F)cccc1F", + "CC(C)(CNC(=O)c1ccccc1F)CNC(=O)c1ccccc1F", + "CC(C)(CNC(=O)c1cccc(F)c1)CNC(=O)c1cccc(F)c1", + "O=C(CC(NCCc1ccccc1)C(=O)O)Nc1ccc(OC(F)F)cc1", + "Cc1nc(N2CC3CN(C(=O)COc4ccccc4F)CC3C2)[nH]c(=O)c1F", + "Cn1c(=O)c(Oc2ccc(F)cc2F)cc2cnc(NC(CCO)CCO)nc21", + "COc1cc(F)c(F)c(Nc2ccc(I)cc2F)c1NS(=O)(=O)C1(C[C@H](O)CO)CC1", + "O=C(Cc1ccc(C(F)(F)F)cc1)N1CCc2[nH]cnc2C12CCOCC2", + "O=C(NC(CN1CCOCC1)c1ccccc1)c1cc(C(F)(F)F)c[nH]c1=O", + "O=C(CSc1nc(-c2ccc(F)cc2)cc(C(F)(F)F)n1)NCCN1CCOCC1", + "NC(=O)c1ccc(NC(=O)N2CCCC2Cc2ccc(F)cc2)cc1", + "CCC(=O)N1CCc2ccc(NC(=O)Nc3ccccc3F)cc2C1", + "O=C(N[C@H]1C[C@@H]2C[C@H]1N(C(=O)NCc1cccc(F)c1)C2)c1cccs1", + "COc1ccccc1CNC(=O)NC1CC(=O)N(c2cccc(F)c2)C1", + "Fc1ccc(Nc2nc(N/N=C/c3ccco3)nc(N3CCCCC3)n2)cc1", + "CCOC(=O)N1CCN(C(=O)c2cc(I)ccc2NC(=O)c2ccco2)CC1", + "CN(Cc1cccc(O)c1)C(=O)CCc1c[nH]c2ccccc12", + "CCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O", + "NC(=O)c1ccccc1NC(=O)C1(c2ccccc2)CCCC1", + "O=C(CCc1ccccc1)Nc1cccc(N2CCCC2=O)c1", + "O=C(NCCc1ccccc1)c1ccccc1NC(=O)C1CC1", + "O=C(CCCc1ccccc1)Nc1ccc2c(c1)CCC(=O)N2", + "CC(NC(=O)c1ccc(NC(=O)C2CC2)cc1)c1ccccc1", + "CCN(C(=O)c1cccc(NC(=O)C2CC2)c1)c1ccccc1", + "CCOc1ccccc1NC(=O)CCc1cccc2[nH]ccc12", + "COc1ccc(C)cc1NC(=O)CCc1cccc2[nH]ccc12", + "O=C(CSc1c[nH]c2ccccc12)N1CCSC(c2ccco2)CC1", + "CNC(=O)c1cccc(NC(=O)CC2OCCc3ccccc32)c1", + "COc1cccc(C(=O)N[C@H]2CCC(=O)N[C@@H]2c2ccccc2)c1", + "COc1cc(CC(=O)Nc2cccc3c2CCNC3=O)ccc1C", + "O=C(Nc1cnc2c(c1)COCC2)c1cccc(C2CCOC2)c1", + "CC(C)(OCc1nn(Cc2ccccc2)c2ccccc12)C(=O)O", + "O=C(OC1C[C@@H]2CC3C[C@H](C1)N2CC3=O)c1c[nH]c2ccccc12", + "Cc1ccc(OCC(=O)N/N=C2\\CCOc3c(C)cccc32)cc1", + "COc1ccc(CC(C)(O)CNC(=O)c2cccc(C#N)c2)cc1", + "COc1ccc(NC(=O)CN2C(=O)C(C)(C)c3ccccc32)cc1", + "CCOc1ccc(CC(=O)Nc2ccc3c(c2)CC(=O)N3C)cc1", + "CCn1c2ccccc2c2cc(NC(=O)CCCC(=O)O)ccc21", + "CCC1=NN(C(=O)c2ccc(OC)cc2)C(O)(c2ccccc2)C1", + "COc1cccc(C(CNC(=O)c2cc3ccccc3[nH]2)OC)c1", + "CCc1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1", + "Cc1cc(C)cc(NS(=O)(=O)c2ccc(-c3c(C)noc3C)cc2)c1", + "Cc1noc(C)c1-c1ccc(S(=O)(=O)NCCc2ccccc2)cc1", + "O=C(O)c1cncc(C(=O)N2CCC(COCc3ccccc3)C2)c1", + "CCc1cc(C(=O)Nc2ccc3c(c2)OC2(CCCC2)O3)cc(=O)[nH]1", + "COc1cccc(CC2CCCN2C(=O)c2cncc(C(=O)O)c2)c1", + "CCOc1ccc(-c2n[nH]c(C)c2Oc2cccc(OC)c2)c(O)c1", + "O=C(NC(c1cccnc1)C1CCOCC1)c1ccc2c(c1)OCO2", + "Cc1cc(=O)oc(C)c1C(=O)Nc1ccccc1C(=O)N1CCCC1", + "CCOc1ccc(C(=O)Nc2ccc3c(c2)CC(=O)N3)cc1OCC", + "CCOc1ccc(-c2[nH]ncc2-c2ccc(OC)c(OC)c2)c(O)c1", + "CC(=O)c1cccc(NC(=O)c2ccc(OC3CCOCC3)nc2)c1", + "Cc1ccc(OCCCC(=O)Nc2ccc3c(c2)NC(=O)CO3)cc1", + "CC(=O)c1ccc(NC(=O)c2ccnc(OC3CCOCC3)c2)cc1", + "COc1ccc(OCC(=O)Nc2ccc(N3CCCC3=O)cc2)cc1", + "Cc1ccccc1CS(=O)(=O)NC(=O)CN1CCc2ccccc2C1=O", + "CN(C)C(=O)c1cc2c(s1)CCC(C(=O)Nc1ccc3c(c1)OCO3)C2", + "COc1ccc(CNS(=O)(=O)c2ccc(-c3c(C)noc3C)cc2)cc1", + "CC(C)(C)c1csc(-c2csc(S(=O)(=O)NCc3ccc4c(c3)OCO4)c2)n1", + "CCOc1cc2c(cc1CNC(=O)c1cccc(C(=O)O)n1)OC(C)C2", + "O=C(NC1C[C@@H]2C[C@H]1CN2S(=O)(=O)c1ccc2c(c1)OCCO2)c1cccs1", + "O=C(NCC1(c2ccsc2)CCCC1)c1cc2ccccc2[nH]1", + "Cc1ccc2[nH]cc(CCNC(=O)CSc3ccccc3)c2c1", + "CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2[nH]1", + "CN1CCCC1C(=O)Nc1ccc(-c2nc3ccccc3[nH]2)cc1", + "Cc1ccccc1C1CCN(C(=O)c2ccc3n[nH]nc3c2)CC1", + "CC1CN(C(=O)c2cnc3nc[nH]c3c2)CCC1c1ccccc1", + "O=C(NCc1cccc2ccccc12)NC1CCn2nccc2C1", + "CN(C)c1ccc(C(=O)Nc2ccc(Cn3ccnc3)cc2)cc1", + "O=C(NCCc1c[nH]c2ccccc12)c1ncnc2c1CCCC2", + "CC(C)n1ncc2cc(C(=O)N3CCc4ccc(O)cc4C3)cnc21", + "CC(C)(C)c1[nH]cnc1/C=c1\\[nH]c(=O)/c(=C/c2ccccc2)[nH]c1=O", + "Oc1cccc(Nc2nc(NCC3CCCO3)c3ccccc3n2)c1", + "Cc1cccc(NC(=O)N2CCC(Oc3ncccc3C#N)CC2)c1", + "CC(Oc1ccccc1)C(=O)NCc1cc(-c2ccncc2)nn1C", + "O=C1NCCCN(C(=O)Cc2csc3nccn23)C1Cc1ccccc1", + "O=S(=O)(Nc1ccc(Cn2cncn2)cc1)c1ccc2c(c1)CCCC2", + "CN(NC(=O)CC(=O)NN(C)C(=S)c1ccccc1)C(=S)c1ccccc1", + "CC1Cn2nc(C(=O)O)cc2CN1C(=O)CCc1c[nH]c2ccccc12", + "Cc1cccc(N2CCN(C(=O)c3ccc4oc(=O)[nH]c4n3)CC2)c1C", + "CNC(=O)CNc1cnc2ccc(-c3ccc(OC)c(OC)c3)cc2n1", + "O=C(NCC(O)c1ccc(-n2cccn2)cc1)c1noc2c1CCCC2", + "COC(=O)c1ccc(C(=O)NCCc2csc(-n3nc(C)cc3C)n2)cc1", + "COCCNC(=O)Nc1c(C(=O)OC)sc2nc(-c3ccccc3)nc(C)c12", + "Cc1ccc(C(=O)Cn2cnc3c(cnn3C3CCS(=O)(=O)C3)c2=O)c(C)c1", + "COc1cccc(CNC(=O)Cn2ncc3c(c2=O)N(C2CC2)C(=O)CS3)c1", + "COc1ccccc1CNC(=O)c1nnc(-c2ccc(S(=O)(=O)N(C)C)cc2)o1", + "CCc1cc2c(Nc3ccc(CN4CCCC4=O)cc3)ncnc2s1", + "O=C(CN1CCN(c2nc3ccccc3s2)CC1)Nc1ccccc1", + "O=C(Nc1ccc(-c2cnc[nH]2)cc1)C1CCN(c2cnccn2)CC1", + "CN(C(=O)c1n[nH]c2ccccc12)C1CN(c2cc3c(nn2)CCC3)C1", + "Cn1nnnc1-c1cccc(NC(=O)CCC(=O)N2CCc3sccc3C2)c1", + "O=C(c1cccc(-c2noc(=O)[nH]2)c1)N1CCC(c2nnc3n2CCC3)CC1", + "O=C(CN1CCN(c2ccnc(-c3nccs3)n2)CC1)Nc1ccccc1", + "O=C(c1ccc(O)cc1)c1c(O)cc(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O", + "C=CC(C)(C)c1c2c(c(O)c3ccc(=O)oc13)C=CC(C)(C)O2", + "COc1ccccc1C(=O)C(CCC(=O)O)c1ccccc1OC", + "O=C1CCCC(O)=C1C(C1=C(O)CCCC1=O)c1ccc(O)cc1", + "CC1CC(=O)C2=C(CCC3(O)C2C(=O)c2cccc(O)c2C3O)C1", + "COc1ccc(C(=O)C(CCC(=O)O)c2ccc(OC)cc2)cc1", + "O=C(OC[C@H]1O[C@@H](Oc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O)c1ccc(O)cc1", + "O=C(c1ccccc1)c1c(O)cc(O)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O", + "O=C(Nc1cccc(Br)c1)c1cccc(S(=O)(=O)N2CCCCCC2)c1", + "CN(C1CCCC1)S(=O)(=O)c1ccc(C(=O)Nc2cccc(Br)c2)cc1", + "O=C(CCCCCn1cc(Nc2ncc(Cl)c(Nc3ccc(Cl)cc3)n2)cn1)NO", + "CC(C)Cn1ncc(C(=O)NC2CCN(c3ccc(Cl)cc3)C2=O)c1C(F)F", + "Cc1cc(C(=O)N[C@H]2CCO[C@@H]2c2ccnn2CC2CC2)c(Cl)cc1F", + "COC(=O)C(CC(C)C)NC(=O)c1nc(SCc2ccc(F)cc2)ncc1Cl", + "Oc1cc2c(cc1O)CN(C(=S)NCCc1ccc(Cl)cc1)CCC2", + "Cc1ccc(S(=O)(=O)NCC2CC(=O)N(c3ccc(Cl)cc3)C2)c(C)c1", + "CC(Sc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1", + "Clc1cccc(CN=C2Nc3ccccc3NC23CCNCC3)c1", + "CNc1ccc(Cl)c(C(=O)NC2CCN(C(=O)c3ccncc3)CC2)c1", + "O=C(CCCSc1ccc(NC(=O)C2CC2)nn1)NCc1ccccc1Cl", + "CN(C1CN(c2ccc(C3CC3)nn2)C1)S(=O)(=O)Cc1cccc(C(F)(F)F)c1", + "O=C(Nc1ccn(CC(=O)N2CCOCC2)n1)c1ccccc1CCC(F)(F)F", + "CCNc1nc(Nc2cc(F)c(C(=O)N3CCOCC3)cc2OC)ncc1C(F)(F)F", + "CC(Cc1ccccc1F)NC(=O)N[C@H]1Cc2ccccc2[C@@H]1O", + "CC(NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCCF", + "Cc1cc(=O)[nH]cc1C(=O)N1CCCC(c2ccc(F)cc2)CC1", + "Cc1ccc(S(=O)(=O)NCC2CC(=O)N(c3ccc(F)cc3)C2)cc1C", + "Cc1cc(F)ccc1S(=O)(=O)Nc1ccc2c(c1)N(C)C(=O)C(C)(C)CO2", + "CCOc1ccc(S(=O)(=O)Nc2cc(F)cc(N3CCOCC3)c2)cc1C(=O)O", + "Cn1nc(-c2ccc(F)cc2)cc1C(=O)NCC#CCN1CCCC1", + "O=C(Nc1ccc(Oc2ccc(F)cc2)nc1)N1CCN2CCOCC2C1", + "Cc1[nH]c(-c2nnc(C3CCC3)o2)c(C)c1S(=O)(=O)NCc1ccccc1F", + "CC(C)C(=O)NC(Cc1ccccc1)c1nc2ccccc2[nH]1", + "CCCC(=O)Nc1cc(-c2nc3ccc(C)cc3[nH]2)ccc1C", + "CC(C)c1cc(C(=O)NCCn2cccc2)c2ccccc2n1", + "CC1(C)CN(C(=O)Nc2cccc(C(N)=O)c2)C1c1ccccc1", + "CNCCc1ccccc1C(=O)Nc1ccc2c(c1)CCC(=O)N2", + "Cc1ccc(C(=O)N2CCCC(C(=O)Nc3ccncc3)C2)cc1", + "Cc1ccccc1NC(=O)NCC(O)c1ccc2c(ccn2C)c1", + "O=C(Nc1ccccc1C(=O)NC1CCCCC1)c1ccncc1", + "Cc1cc(C)cc(NC(=O)NC2CCN(c3ccccc3)C2=O)c1", + "O=C(Nc1cccc(C(=O)NC2CCCCC2)c1)c1cccnc1", + "C/C(=N\\NC(=O)CCC(=O)Nc1ccccc1)c1ccc(C)cc1", + "CC(C)C(NC(=O)c1ccccc1)C(=O)N/N=C/c1ccccc1", + "CCNC(=O)C1Cc2ccccc2N1C(=O)NCc1ccccc1", + "Cc1ccnc(NC(=O)c2cccc(NC(=O)C3CCCC3)c2)c1", + "COc1ccc(-c2nc(SCC(Cc3ccccc3)OC)n[nH]2)cc1", + "CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(-n3ccnc3)cc2)cc1", + "CCc1cc(C(=O)N2CCN(C(=O)c3ccccc3)CC2)cc(=O)[nH]1", + "O=C(CCCc1c[nH]c2ccccc12)NCC(=O)NCc1ccco1", + "O=C(NCCNC(=O)c1ccccc1)NC1c2ccccc2CC1O", + "COc1ccc(C2CCN(C(=O)Nc3ccc(C(N)=O)cc3)C2)cc1", + "CN1C(=O)CCc2cc(NC(=O)NCC(O)c3ccccc3)ccc21", + "O=C(O)c1cccc(NCc2cccc(NC(=O)C3CCCC3)c2)n1", + "O=C(NC(Cc1cccnc1)C(=O)NC1CCOC1)c1ccccc1", + "CC(=O)Nc1cccc(NC(=O)c2ccnc(OC3CCCC3)c2)c1", + "CCCCOc1cccc(OCC(=O)Nc2nc3ccccc3[nH]2)c1", + "Cc1oncc1C(=O)Nc1ccc2c(c1)N(C(=O)C1CCCC1)CC2", + "Cc1cc(-c2ccc(OCCC(C)C)cc2)nc2cc(C(=O)O)nn12", + "CN(C)S(=O)(=O)c1ccc2c(c1)/C(=C/c1cc3c([nH]1)CCCC3)C(=O)N2", + "O=S(=O)(Nc1cnn(CC2CCOCC2)c1)c1cccc2ccccc12", + "COc1ccc(S(=O)(=O)NCCc2c[nH]c3ccccc23)cc1NC(C)=O", + "COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc2nonc12", + "O=C(Nc1cccc([N+](=O)[O-])c1)c1cccc(S(=O)(=O)N2CCCCCC2)c1", + "Cc1ccc(S(=O)(=O)Cc2noc(CCNS(=O)(=O)c3ccc(C)cc3)n2)cc1", + "Cc1ccc(C)c(CSc2nc(=O)c(C#N)c(C3CCCC3)[nH]2)c1", + "CCc1ccc(NC(=O)c2sc(-c3cccn3CC)nc2C)cc1", + "Cc1cccc2[nH]c(SCC(=O)N(c3ccccc3)C(C)C)nc12", + "Cc1ccc(C2CC2C(=O)NNC(=S)NCc2ccccc2)cc1", + "Cc1cc(C)c(NC(=O)CSCc2nc3ccccc3[nH]2)c(C)c1", + "CCC(C(=O)NCCc1ncc(-c2cccs2)[nH]1)c1ccccc1", + "OC(c1ncc[nH]1)C1CCN(c2cnc(-c3ccccc3)cn2)CC1", + "CC(C)(C)C(NC(=O)c1ccnc(-n2cncn2)c1)c1ccccc1", + "O=C(Cc1[nH]nc2ccccc12)Nc1cc(C2CC3CCC2C3)[nH]n1", + "Cc1ccc(C(=O)N2CCC(Nc3ncnn4cccc34)CC2)cc1", + "c1ccc2c(-c3nnc(C4CC4)o3)nnc(NC3CCCCC3)c2c1", + "CCC(C(=O)NCCn1ccc(-c2cnccn2)n1)c1ccccc1", + "Cc1ccc(N2CC(N(C)C(=O)Cc3c[nH]c4ccccc34)C2)nn1", + "CN(C)c1cccc(C(=O)NCc2cc(-c3cccnc3)nn2C)c1", + "Cc1ccc(Nc2n[nH]nc2C(=O)N(C)Cc2ccccc2)cc1C", + "CC(O)(CCc1ccccc1)C(=O)NCc1nc(-c2ccccn2)n[nH]1", + "Cc1cc(C(=O)NCC(C)C)ccc1NC(=O)c1ccc2[nH]ncc2n1", + "O=C(N[C@@H]1CC(Cn2cccn2)C[C@H]1O)c1cccc(-c2ccn[nH]2)c1", + "CCn1c(=O)n(CC(=O)Nc2cnc(CC3CC3)nc2)c2ccccc21", + "Cc1ccc(-c2[nH]nc(NC(=O)c3ccc(NCC4CC4)nc3)c2C)o1", + "COc1ccc(CCNC(=O)[C@H](Cc2ccccc2)n2cnnn2)cc1", + "CN(C)c1cncc(OC2CCN(C(=O)c3ccc4[nH]ccc4c3)C2)n1", + "COc1ccc(-c2cc3ncnc(NNC(=S)NCC4CCCO4)c3s2)cc1", + "Cc1ccc(-n2[nH]c(C(=O)N3CCC(c4nc(C)no4)CC3)cc2=O)cc1", + "O=C(CN1C(=O)NC2(CCCCC2)C1=O)Nc1cccc(-c2cn[nH]c2)c1", + "Nc1nc(C2CC2)ncc1C(=O)Nc1cccc(C(=O)N2CCOCC2)c1", + "COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC", + "N#Cc1c(N2CCOCC2)n[nH]c1NC(=O)c1ccc(S(=O)(=O)CC2CC2)cc1", + "CCC(CS(=O)(=O)c1ccccc1)NC(=O)c1cnn(-c2ccc(=O)[nH]n2)c1C", + "Cc1nnc2cc(N3CCN(C(=O)Nc4ccc5c(c4)OCCO5)CC3)cnn12", + "CC1=C(C(=O)Nc2cccc(-c3n[nH]c(C4CC4)n3)c2)C(C)n2nnnc2N1C", + "O=C(COc1ccccc1)Nc1cccc(OCC2CCCO2)c1", + "COc1ccc(C(CO)N(C)C(=O)c2cc(C(=O)O)ccc2C)cc1", + "Cc1ccccc1OCC(=O)NCC(C)(O)c1ccc2c(c1)OCO2", + "COc1cc(/C=C/C(=O)NCCc2ccc(O)cc2)cc(OC)c1O", + "COc1cc(C(=O)NC(Cc2ccccc2)C(=O)O)cc(OC)c1OC", + "CCSc1ncc(Cl)c(C(=O)NC(CC(C)C)C(=O)Nc2ccc(Br)cc2)n1", + "C/C(=N\\NC(=O)c1c(Br)c(C)nn1C)c1cccc(NC(=O)C2CCC2)c1", + "COc1ccc(Br)c(C(=O)NCC(OCCO)c2ccc(C)cc2)c1", + "CCOc1c(Cl)cc(C(=O)NCC(c2ccco2)N2CCOCC2)cc1Cl", + "CC(C)CC(CN(C)C(=O)c1ccncc1Cl)NC(=O)c1ccncc1Cl", + "CCSc1ncc(Cl)c(C(=O)NC(CC(C)C)C(=O)Nc2ccc(F)cc2)n1", + "CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2ccc(F)cc2)n1", + "CC(=O)NC1CCC(NC(=O)c2cc(-c3ccc(Cl)cc3)c[nH]2)CC1", + "CCOC(=O)CCNC(=O)N1CCn2cccc2C1c1ccc(Cl)cc1", + "Cc1cc2c(cc1NC(=O)C(C)(C)Oc1ccc(Cl)cc1)N(C)S(=O)(=O)N2C", + "N#CNC(=NCCCCCCOc1ccc(Cl)cc1)Nc1ccncc1", + "CC(C)S(=O)(=O)NC[C@H](C)c1ccc(NC(=O)c2cc(F)cc(F)c2)cc1", + "CC(C)C(=O)N1CCN(C(=O)NCc2cc(-c3ccc(F)cc3F)on2)CC1", + "CCOC(=O)c1c(NC(=O)Cn2nc(C(F)(F)F)cc2C)sc2c1CCC(C)C2", + "Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccnc(C(C)(C)C(F)(F)F)c1", + "COc1ccc(NC(=O)N2CCC(Nc3cc(C(F)(F)F)ncn3)CC2)cc1OC", + "O=C(NCC1CCN1C1CCOCC1)c1cc(F)c2ncccc2c1", + "Cc1ccc(O)c(NC(=O)CN2CCN(c3ccc(F)cc3)CC2)c1", + "O=C(CC1CCCCN1S(=O)(=O)c1ccc(F)cc1)NCc1cccnc1", + "CCOc1ccc(S(=O)(=O)NCC(c2ccsc2)n2nc(C)cc2C)cc1F", + "CC(C)Sc1ccc(CC(=O)Nc2cc3c(cc2F)N(C)S(=O)(=O)N3C)cc1", + "CCOC(=O)N1CCC(Nc2c(C(=O)OC)c(=O)[nH]c3ccc(F)cc23)CC1", + "N#CC1C(=O)NC(N2CCN(c3ccccc3F)CC2)=NC12CCCC2", + "CC(=O)NCC(=O)NC1CCN(c2ccc(-c3cccc(F)c3)nn2)CC1", + "Cc1nc(C(=O)N(C)C)nc(N2CC[C@@H](Nc3ncc(C#N)cc3F)C2)c1C", + "CC(O)(CCc1ccccc1)CNC(=O)COc1ccc(F)cc1", + "Cc1cc(C)c(NC(=O)[C@H]2C[C@@H]2c2ccccc2C)c(C)n1", + "Cc1cccc(CCNC(=O)N2CCc3ccc(O)cc3C2)c1", + "CC[C@]12CN3CC[C@H]1C[C@H]3[C@H](c1ccnc3ccc(O)cc13)O2", + "CC(=O)NC(Cc1ccccc1)C(=O)NC(C)c1ccccc1", + "Cc1ccccc1C(=O)NCC(C)NC(=O)c1ccccc1C", + "Cc1cccc(C(=O)NCC(C)NC(=O)c2cccc(C)c2)c1", + "O=C(Cc1ccccc1)NCCCNC(=O)Cc1ccccc1", + "O=C(CC1=CCCCC1)NC(Cc1c[nH]c2ccccc12)C(=O)O", + "CCOc1ccc(NC(=O)NCC2(O)Cc3ccccc3C2)cc1", + "O=C1CCCN1c1ccc(S(=O)(=O)NCc2csc3c2CCCC3)cc1", + "O=C(Nc1ccc2c(c1)CCCN2S(=O)(=O)c1cccs1)C1CCCC1", + "O=C(c1cc2c(s1)CCCC2)N1C[C@@H]2C[C@H]1C[C@@H]2NS(=O)(=O)c1cccs1", + "COc1ccc(C(=O)NCC(=O)Nc2cc(C)cc(C)c2)cc1OC", + "CCOc1cc(/C=N/Nc2ccccc2C(=O)O)ccc1OC(C)C", + "CC(O)(CCc1ccccc1)CNC(=O)Nc1ccc2c(c1)OCO2", + "CC(C)C(C(=O)N1CCC(C)(C(=O)O)C1)N1C(=O)c2ccccc2C1=O", + "COc1ccc(OC)c(S(=O)(=O)NCC2CC(=O)N(c3ccccc3)C2)c1", + "COc1ccc(S(=O)(=O)Nc2ccc(N3CCCC3=O)c(C)c2)cc1OC", + "COc1cc(OC)cc(C(=O)N2C[C@H]3C[C@@H]2CC3NS(=O)(=O)c2cccs2)c1", + "COc1ccc(NS(=O)(=O)c2cc3c(s2)CCN(C(=O)C2CC2)C3)cc1OC", + "C=C1CCO[C@]2([C@@H](O)[C@@](C)(O)COC(=O)c3ccccc3)NC(=O)[C@@]1(O)NC2=O", + "COc1cc(C)c(C(=O)O[C@H]2[C@@H](O)[C@H](n3ccc(=O)[nH]c3=O)O[C@@H]2CO)c(OC)c1", + "COc1cc(C)c(C(=O)O[C@@H]2[C@H](O)[C@@H](CO)O[C@H]2n2ccc(=O)[nH]c2=O)c(OC)c1", + "CCc1ccc(-c2csc(NC(=O)C3CC4CCC3C4)n2)cc1", + "S=C(NCC1(c2ccccc2)CCOCC1)Nc1ccccc1", + "CC(=O)Nc1ccc(Nc2cc(C3CCC3)nc(C3CC3)n2)cc1", + "CC(C)(C)NC(=O)C1CCN(c2cc(C#N)c3ccccc3n2)C1", + "Cc1c(-c2cccc(NC(=O)CC(C)(C)C)c2)nc2ncccn12", + "CCC(C)C(NC(=O)Nc1ccccc1)c1nc2ccccc2[nH]1", + "CC(C)C(Cn1ccnn1)NC(=O)Cc1cccc2ccccc12", + "O=C1CCC[C@H](C(=O)Nc2ccc(-c3ncc4n3CCCC4)cc2)N1", + "O=C(NC(CO)Cc1c[nH]c2ccccc12)C1CCc2nccn2C1", + "CCNC(=O)c1ccc(NC(=O)N2CCCC2c2cccnc2)cc1", + "Cc1ccc2[nH]c(C(=O)NC3CCCc4c3cnn4CCO)cc2c1", + "O=C(Nc1cc(C2CCCC2)[nH]n1)C1CC(=O)N(c2ccccc2)C1", + "Cc1ccc(N2CC(NC(=O)NCc3ccccn3)CC2=O)cc1C", + "Cc1ccc(N2CC(C(=O)Nc3c4c(nn3C)CCC4)CC2=O)cc1", + "Cc1nc2ccc(NC(=O)CC3(n4cccc4)CCOCC3)cc2[nH]1", + "Cc1cc(C)cc(NC(=O)Cn2c(C)cc(-c3nnc(C)o3)c2C)c1", + "CN(C)Cc1noc2ccc(NC(=O)NCCc3ccccc3)cc12", + "COc1ccc2[nH]cc(CC(=O)NC3CCN(c4nccs4)CC3)c2c1", + "Cc1ccccc1N1CCN(CC2=NS(=O)(=O)c3ccccc3N2)CC1", + "Cc1oncc1C(=O)Nc1ccc(NC(=O)C2CC23CCNCC3)cc1", + "C[C@H]1Cc2ccccc2N1C(=O)Cc1nc(=O)cc(N2CCOCC2)[nH]1", + "CC1Oc2ccccc2N(CC(=O)NC2CCN(c3nccs3)CC2)C1=O", + "Cc1nc2ccccn2c1C(=O)NNS(=O)(=O)c1ccc(C(C)(C)C)cc1", + "CCOc1cc(C2C3=C(CCCC3=O)Nc3nc(SCC)nn32)ccc1O", + "COc1ccc(NC(C)=O)cc1NC(=O)c1ccnc(NC(=O)C(C)C)c1", + "Cc1cc(C(=O)Nc2ccc(C(=O)N3CCC(C(=O)O)CC3)cc2)nn1C", + "O=C(CCn1ccnc1)Nc1cccc(C(=O)N2CCCCC2C(=O)O)c1", + "CCOc1ccccc1CNC(=O)Cn1c(CC)nc2onc(C)c2c1=O", + "CC[C@@H](C)[C@H](NC(=O)CCc1nc(-c2ccc3cc[nH]c3c2)no1)C(=O)O", + "CC[C@@H](C)[C@H](NC(=O)CCc1nc(-c2cccc3[nH]ccc23)no1)C(=O)O", + "Cc1[nH]c2cc(=O)[nH]n2c(=O)c1CCC(=O)N[C@H](CO)Cc1ccccc1", + "O=C(NCc1ccncc1)Nc1ccc(S(=O)(=O)N2CC3CCC(C2)O3)cc1", + "CCN(c1ccccc1)S(=O)(=O)c1cc(-c2[nH]ncc2C(=O)N(C)C)oc1C", + "CC(C)(Cc1nc(-c2ccc(O)cn2)no1)C(=O)NC1=C(C(=O)O)CCCC1", + "CCOc1ccc(NS(=O)(=O)c2cc(-c3[nH]ncc3C(=O)N(C)C)oc2C)cc1", + "COc1ccccc1CNS(=O)(=O)c1cc(-c2[nH]ncc2C(=O)N(C)C)oc1C", + "COc1ccc(-c2c(C)nn3c2NC(=O)CCC3=O)cc1S(=O)(=O)N1CCOCC1", + "CSc1nnc2c(n1)OC(C1CC=C(C)CC1C)Nc1ccccc1-2", + "Cn1ccc(Nc2ccc(C(=O)N3CCC(c4ncc[nH]4)CC3)cc2)n1", + "Cc1cc(C(=O)N2CCC(c3nc(-c4ccccc4)n[nH]3)CC2)nn1C", + "Cn1c(N2CC[C@@H](NC(=O)Cn3cnc4ccccc43)C2)cc(=O)n(C)c1=O", + "COc1cc(-c2nnc3sc(-c4cc(CC(C)C)[nH]n4)nn23)cc(OC)c1OC", + "COc1ccc(NC(=O)Cn2nc3nc(N4CCSCC4)ccn3c2=O)cc1OC", + "Cc1ccc(-c2nnn(CC(=O)NC3CCCN(c4cccnn4)C3)n2)cc1", + "Cc1nc(CN2CCN(c3ccc(C(=O)Nc4ccccc4)nn3)CC2)n[nH]1", + "CO/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cn3ccc(=N)n3CCO)CS[C@H]12)c1csc(N)n1", + "CC(=O)Cc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(CO)cc(=O)c12", + "COc1cc(-c2c(C)cc(O)cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)oc(=O)c1", + "COc1cc(CCCOC(=O)CCc2ccc(O)cc2)ccc1O", + "C=C1C[C@]23C[C@H]1CC[C@H]2C1=C[C@H]2OC(=O)[C@@](C)([C@H]1[C@@H]3C(=O)O)[C@H]2O", + "C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12C=C[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O", + "O=C(CCc1ccc(O)cc1)CC(O)CCc1ccc(O)c(O)c1", + "C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12C=C[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O", + "C=C1CC23CC1(O)CCC2C1=CC2OC(=O)C(C)(C2O)C1C3C(=O)O", + "COc1cc2c(cc1O)[C@H](c1ccc(O)c(O)c1)[C@@H](CO)[C@H](CO)C2", + "C=C1C[C@]23C[C@H]1[C@@H](O)C[C@H]2[C@@]12C=C[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O", + "O=C(CCc1ccc(O)c(O)c1)CCC(O)Cc1ccc(O)c(O)c1", + "COc1cc(CC2COC(c3ccc(O)c(O)c3)C2CO)ccc1O", + "CCCCCCOC(=O)c1cc(=O)c(O)c2c(O)c(O)c(OC)cc2c1", + "COc1cc(OC)c(/C=C/S(=O)(=O)Cc2ccc(OC)c(O)c2)c(OC)c1", + "CC(=O)c1c(C)cc2cccc(O)c2c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O", + "COC(=O)c1ccc(OC(CO)C(O)c2ccc(O)c(OC)c2)c(OC)c1", + "CC1CCNC(=O)C1NC(=O)C1CCCCN1C(=O)c1ccc(Br)c(F)c1", + "NC(=O)C1CCCN1C1CCN(C(=O)c2cc3c(Br)cccc3[nH]2)CC1", + "COc1nn(C)cc1C(=O)N1CCC(C(=O)Nc2ccc(Br)c(C)c2)CC1", + "O=C(O)CC1CCC2(CC1)CCN(c1cc(OC(F)(F)F)ccc1Cl)CC2", + "CN1CCN(C(CNS(=O)(=O)c2ccc(Cl)cc2)c2ccc(F)cc2)CC1", + "Cn1cccc1C(O)CNC(=O)C1(c2ccc(Cl)cc2)CCCC1", + "CCc1c(C)sc(NC(=O)CCCOc2ccc(Cl)cc2C)c1C(N)=O", + "CCCS(=O)(=O)N1CCCc2cc(NS(=O)(=O)Cc3ccccc3Cl)ccc21", + "CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2ccccc2)n1", + "CN(CC(=O)NC1CC1)C(=O)C1CCN(c2noc3ccc(Cl)cc23)CC1", + "COCCCNC(=O)C(Cc1ccccc1)NC(=O)c1nc(SC)ncc1Cl", + "O=C(Cc1ccccc1Cl)NCCS(=O)(=O)N1CCN(c2ccccn2)CC1", + "Cn1c(CN2CCC(C3(C)NC(=O)NC3=O)CC2)nnc1-c1ccc(Cl)cc1", + "FC(F)(F)c1nc(NC2CCN(CC3CCCO3)CC2)c2ccccc2n1", + "CCCCOc1ccc(NC(=O)N2CCC(c3nnc(C(F)(F)F)o3)CC2)cc1", + "CCCCCCCC/C=C1\\C=C(C(F)(F)F)c2cc(O)c(O)cc21", + "O=c1[nH]c(CSC2CCC(O)CC2)nc2cc(OCC3CC3)cc(F)c12", + "Cc1cc(NC(=O)C2CCN(C3CC3)CC2)n(-c2ccccc2F)n1", + "CCOC(=O)C1=CN(CC(=O)N2CCN(c3ccc(F)cc3)CC2)S(=O)(=O)N=C1C", + "COc1ccc2c(NC3CCCN(c4cc(C)nn4C)C3)ncnc2c1F", + "Cc1nc2ccc(NC(=O)CC3CC4CCC3C4)cc2nc1C", + "O=C(Nc1ccc(Nc2ccccc2)cc1)NC1CCCCC1", + "COc1ccc(NC(=O)NC(CC2CCOC2)c2ccccc2)cn1", + "COCC(=O)N1CCN(C(=O)c2c[nH]cc2Cc2ccccc2)CC1", + "CCCC(=O)N1CCCC(C(=O)Nc2cccc3c(=O)[nH]ccc23)C1", + "CCCCN(Cc1ccc(C(=O)NO)cc1)C(=O)Nc1ccccc1", + "Cc1oc2nc3c(c(NC(=O)CN4CCCC4=O)c2c1C)CCCC3", + "CC(C)Oc1ccc(C(=O)NC2CCc3nn(C)c(=O)cc3C2)cc1", + "Cc1cccc(OCC(=O)NCCCNC(=O)c2ccc(C)nc2)c1", + "CNC(=O)c1cccc(NC(=O)CC2(n3cccc3)CCOCC2)c1", + "CCCCOc1ccc(/C=N/NC(=O)c2cccnc2)cc1OCC", + "Cc1c(OCC(=O)N2CCN(c3ccccc3)CC2)c(=O)ccn1C", + "Cc1ccc(C(C)C)c(OCC(=O)NNC(=O)Nc2ccccc2)c1", + "CC(=O)c1cccc(NC(=O)Cn2c(C)nc(C(C)(C)C)cc2=O)c1", + "O=C(Nc1cccnc1)Nc1cccc(CS(=O)(=O)C2CCCCC2)c1", + "O=C(CCSCc1nc(=O)c2ccccc2[nH]1)N1C2CCC1CC(O)C2", + "COc1ccccc1-c1nn(C)cc1C(=O)NC1CCC(C(=O)O)CC1", + "CC(=O)N1c2ccccc2C2(O)CC3C(=O)NC(CC(C)C)C(=O)N3C12", + "COc1ccc(CCC(=O)Nc2cc3c(cc2C)N(C)S(=O)(=O)N3C)cc1", + "Cc1cc(O)c2c(C)c(CC(=O)N[C@H](CCCNC(N)=O)C(=O)O)c(=O)oc2c1", + "Cc1c(CC(=O)N[C@H](CCCCNC(N)=O)C(=O)O)c(=O)oc2cc(O)ccc12", + "Cc1c(CCC(=O)N[C@H](CCCNC(N)=O)C(=O)O)c(=O)oc2cc(O)ccc12", + "C/C(=C(\\CCOP(=O)(O)O)SC(=O)c1ccccc1)N(C=O)Cc1cnc(C)nc1N", + "C/C(=C(/CCOP(=O)(O)O)SC(=O)c1ccccc1)N(C=O)Cc1cnc(C)nc1N", + "CC(C)c1cc(NCCN(C)C)n2c(nc3ccccc32)c1C#N", + "O=C(NCCc1c[nH]c2ccccc12)N1CCCCC1c1ncc[nH]1", + "Cc1ccc(C2(CNc3nc4[nH]ncc4c(=O)[nH]3)CCCC2)c(C)c1", + "CCc1nc2ccccc2n1CC(=O)N1CCCCC1c1ncc[nH]1", + "N#Cc1ccc2ncnc(NC3CCC(N4CCOCC4)CC3)c2c1", + "CCCCNC(=O)Cc1c(C)nc2nc(-c3ccccc3)nn2c1C", + "CCn1cnnc1C1CCCCN1C(=O)Cc1c[nH]c2ccccc12", + "COc1cc2nc(CN3CCCC(n4ccnc4)C3)[nH]c(=O)c2cc1OC", + "Cn1c(C2C(C3CC3)CCN2C(=O)c2cnc3c(c2)CCOC3)n[nH]c1=O", + "CCC(C)c1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1", + "COc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC", + "Cc1nnnn1C(Cc1ccccc1)C(=O)NCc1cccc(N(C)C)n1", + "Cc1[nH]ncc1C1CCN(C(=O)Nc2cccc(-c3ncn(C)n3)c2)CC1", + "O=C(Nc1cn[nH]c1-c1nc2ccc(CN3CCOCC3)cc2[nH]1)NC1CC1", + "Cc1ccc(C(O)CNC(=O)C2(c3ccccc3)CCOCC2)o1", + "COC(=O)c1ccc(NC(=O)C23CCC(C)(C(=O)C2)C3(C)C)cc1", + "CC(C)(CC(=O)O)CC(=O)Nc1ccc2oc3c(c2c1)CCCC3", + "CC12CCC(C(=O)Nc3ccc4c(c3)OCCO4)(CC1=O)C2(C)C", + "CCc1ccc(CC)c(S(=O)(=O)NC(CC(=O)O)c2ccccc2)c1", + "Cc1cc(C)c(C)c(S(=O)(=O)NC(Cc2ccccc2)C(=O)O)c1C", + "CC(C)(C)c1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)O)cc1", + "COc1cc(OC)c(/C=C/S(=O)(=O)Cc2ccc(OC)c(OP(=O)(O)O)c2)c(OC)c1", + "CC1CCN(S(=O)(=O)c2cc(C(=O)NCc3ccc(Br)cc3)n(C)c2)CC1", + "CN(CCc1ccc(Cl)c(Cl)c1)CC(O)COc1ccc(NS(C)(=O)=O)cc1", + "COCCN1C(=O)CN(C2CCN(CC(=O)Nc3ccc(Cl)c(Cl)c3)CC2)C1=O", + "COc1cc(OC)c(NC(=O)c2[nH]c(C)c(S(=O)(=O)N3CCCC3)c2C)cc1Cl", + "CC(=O)N1C[C@H](O)C[C@@H]1C(=O)N[C@H]1CN(CC(F)(F)F)C[C@@H]1c1ccccc1", + "Cn1cc(-c2ccc(F)c(C(=O)NCC3(C)CCCCC3O)c2)cn1", + "CC(C)CC(C(=O)Nc1ccc(F)c(C(=O)N(C)C)c1)n1cccc1", + "Cn1ccc(N2CCCC(NC(=O)NC(CO)Cc3ccc(F)cc3)C2=O)n1", + "CCOc1ccc(S(=O)(=O)NCC(C)(O)CCc2ccccc2)cc1F", + "O=C(c1c[nH]cc1Cc1ccccc1)N1CCC(OCCO)CC1", + "CC(CCc1ccccc1)NCC(O)c1ccc(O)c(C(N)=O)c1", + "COC(=O)c1cn(CC(=O)NC2CCCCCC2)c2ccccc12", + "CC(C)(C)c1ccc(C(=O)NCCCNC(=O)c2ccco2)cc1", + "C/C(=N\\NC(=O)c1cc(C(C)C)cc(C(C)C)c1O)c1ccco1", + "CC(C)CC(C(=O)Nc1ccc2c(c1)OCCCO2)n1cccc1", + "Cc1noc(C)c1CC(=O)NCC1(c2ccccc2)CCOCC1", + "CSCC[C@H](NC(=O)Cc1csc(-c2ccc(C(C)C)cc2)n1)C(=O)O", + "CC(=O)c1cn(CCC(=O)N[C@@H](CC(C)C)C(=O)O)c2ccccc12", + "Cc1c(NC(=O)C2CC2)cccc1NC(=O)C1CCCCC1C(=O)O", + "COc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3ccc(C)s3)C2)cc1C", + "CC(C)CS(=O)(=O)Nc1ccc2c(c1)CCCN2S(=O)(=O)c1ccccc1", + "O=C(O)C1CCN(C(=O)c2ccc(NC(=O)C3CCCOC3)cc2)CC1", + "CCCOc1ccc(C(=O)Nc2cccc(NS(C)(=O)=O)c2)cc1OCC", + "COc1cccc(-c2nc(CC(=O)N[C@@H](CC(C)C)C(=O)O)cs2)c1OC", + "COc1ccc(-c2nc(CC(=O)N[C@@H](CC(C)C)C(=O)O)cs2)cc1OC", + "COc1ccc(-c2nc(C)c(C(=O)N[C@@H](CC(C)C)C(=O)O)s2)cc1OC", + "CC(C)(C)c1ccc(OCCNC(=S)Nc2ccccc2)cc1", + "Cc1nnccc1NC(=O)N1CCC(CCc2ccccc2)CC1", + "CCC(Nc1ccc(C)cc1C)C(=O)N/N=C/c1cccc(C)n1", + "Cc1ccc(NC(=O)N2C3CCC2CC(n2cccn2)C3)cc1C", + "Cc1ccc(CC(=O)NC2CCCN(c3nc(C)cc(=O)[nH]3)C2)cc1", + "O=C(NC1CC1)C(c1ccccc1)n1cc(C2(O)CCCCC2)nn1", + "CC(C)C(C)(C)NC(=O)CN1Cc2c(cnn2-c2ccccc2)C1=O", + "Cc1cc(NC(=O)NC2C3CCOC3C23CCCC3)cn2ccnc12", + "O=C(N[C@@H]1CC(Cn2cccn2)C[C@H]1O)c1ccc(C2CCC2)nc1", + "Cn1cc(NC(=O)N2CCOC3(CCCC3)C2)c(-c2ccccc2)n1", + "O=C(COC1CCCCC1)N1CCc2[nH]cnc2C1c1cccnc1", + "Cc1cc(NC(=O)NC2CC3(CCCC3)Oc3ccccc32)n(C)n1", + "CNC(=O)c1cc2cc(NC(=O)C3CCN(C4CC4)CC3)ccc2[nH]1", + "CC(=O)NC1(C(=O)Nc2cc(C)n(-c3ccccc3)n2)CCCCC1", + "CC(C)CC(=O)N1CCc2cc(CNC(=O)c3ccnn3C)ccc21", + "CCc1nn2c(NCCOCCO)cc(C)nc2c1-c1ccccc1", + "CC(C)c1cccc(NC(=O)C2CCCN(c3cn[nH]c(=O)c3)C2)c1", + "CCOc1ccccc1C(=O)N1CCC(c2nc(C3CC3)n[nH]2)CC1", + "O=C(NCC1CCN(Cc2cccs2)CC1)c1cc(=O)[nH]c(C2CC2)n1", + "Cc1cccc(C(c2sc3nc(C)nn3c2O)N2CC(C)OC(C)C2)c1", + "CC(C)N(C(=O)CSc1ccc(NC(=O)c2ccccc2)nn1)C(C)C", + "O=C(c1cc(=O)[nH]c(C2CC2)n1)N1C[C@H]2COC[C@@]2(C(=O)N2CCCC2)C1", + "CC(C)C(NC(=O)c1ccccc1)C(=O)NCc1cc(=O)n(C)c(=O)n1C", + "CCC1(C)NC(=O)N(CC(=O)Nc2ccc3c(c2)CCCN3C(C)=O)C1=O", + "O=C(O)CCNC(=O)N1CCN(C(=O)CCc2c[nH]c3ccccc23)CC1", + "CC(C)[C@H](NC(=O)N1CCN(C(=O)c2cc3ccccc3[nH]2)CC1)C(=O)O", + "CCOC(=O)c1cccc(NC(=O)CSc2nnc(C)n2CC2CCCO2)c1", + "CSCC[C@H](NC(=O)N1CCN(C(=O)c2c[nH]c3ccccc23)CC1)C(=O)O", + "CCNC(=O)Nc1ccc(OCC(=O)NCc2cc(OC)cc(OC)c2)nc1", + "CCOC(=O)C(C)NC(=O)N1CCC(n2c(=O)[nH]c3ccccc3c2=O)CC1", + "CC(=O)c1cn(CCC(=O)N[C@H](CCCNC(N)=O)C(=O)O)c2ccccc12", + "CCCCOC(=O)c1ccc(NC(=O)CNC(=O)c2cn(C)nc2OC)cc1", + "COCCN1CC(C(=O)Nc2nc3ccc(S(=O)(=O)N4CCCC4)cc3s2)CC1=O", + "CC(C)(c1ccccc1)c1nnc(NC(=O)C2CC23CCNCC3)s1", + "OCCC1CN(C(=S)Nc2ccccc2)CCN1Cc1ccncc1", + "CSc1ncccc1C(=O)NCC1CCN(c2ccnc(C)c2)CC1", + "Cc1cccc(C)c1NC1=NC(=S)N(CC#N)C12CCC(C)CC2", + "CCN(CC)c1ccc(C=NNC(=S)Nc2cccc(C)c2)cc1", + "CCc1cc(N2CCC(NCc3ccc4nc[nH]c4c3)CC2)ncn1", + "CCN1CCN(Cc2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)CC1C", + "CCn1nc2c(c1C(=O)NCc1nnc3ccc(C)cn13)C[C@H](C)O[C@@H]2C", + "CCn1c(N2CCC(c3nc(C(C)C)no3)CC2)nc2cc(C(=O)O)cnc21", + "Cc1nc(C2CCOCC2)cc(N2CCN(c3ncnc4nc[nH]c34)CC2)n1", + "O=C(O)CC(O)(CC(=O)OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1)C(=O)O", + "Oc1ccc(CCCCC(O)CCc2ccc(O)cc2)cc1", + "COc1cc(CC(C)C(C)Cc2ccc(O)c(O)c2)ccc1O", + "C=CC1(C)C=C2C(=O)OC(=O)C3=C(CCCC3(C)C)C2(O)CC1", + "Oc1ccc(CCC(O)CC(O)CCc2ccc(O)cc2)cc1", + "CC[C@H](C)/C=C(C)/C=C/C(=O)Cc1cc(O)c(C)c(O)c1C=O", + "Oc1ccc(CCC(O)CC(O)CCc2ccc(O)c(O)c2)cc1", + "C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O", + "Cc1cc(O)cc(Oc2cc(C)c(CC(O)C(C)(C)O)c(O)c2)c1", + "C=C1CC23CC1CCC2C12OC(=O)C(C)(C(O)CC1O)C2C3C(=O)O", + "C=C1CC23CC1CCC2C12OC(=O)C(C)(C(O)C(O)C1O)C2C3C(=O)O", + "COc1cc(O)c2c(c1)CCC[C@@H](O)[C@H](O)C(=O)/C=C\\C[C@H](C)OC2=O", + "C=C(C)C(=O)O[C@H]1C[C@@](C)(O)C(=O)CC(O)/C(C)=C/[C@H]2OC(=O)C(=C)[C@H]12", + "COC(=O)c1c(C)cc(OC2=C(C)C(=O)C(O)C(C)(OC)C2O)c(C)c1O", + "COC(=O)c1c(C)cc(O)c(C)c1OC1C(=O)C(C)=C(O)C(O)C1(C)OC", + "CC1CCCC(SCC(O)C(=O)O)CC(=O)c2c(O)cc(O)cc2CC(=O)O1", + "CC(C)Cc1cc(=O)c2c(O)cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2o1", + "CCN1CCN(C(CNS(=O)(=O)c2ccc(Br)cc2)c2cccnc2)CC1", + "CC[C@H](C)[C@H](NC(C)=O)C(=O)NC1CC(c2ccc(C(F)(F)F)cc2)C1", + "O=C(NCc1ccc(F)cc1)C1CCN(C(=O)C2(O)CCCC2)CC1", + "CCc1nc(N2CC3CN(C(=O)C4CC=CCC4)CC3C2)[nH]c(=O)c1F", + "O=C(C1CCCCC1)N1CCCC(c2nc3ccccc3[nH]2)C1", + "CC(C)CC1CC(NC(=O)c2cn[nH]c2-c2ccccc2)CCO1", + "CCc1onc(C)c1NC(=O)NCC1CCc2ccccc2CC1", + "CC(C)(C)OC(=O)N1CCCC(c2ncc(-c3ccccc3)[nH]2)C1", + "CCN(CC)C(=O)CCCNC(=O)Cc1cc2ccccc2c(=O)[nH]1", + "COC(=O)[C@H](CC(C)C)NC(=O)N1CCc2c([nH]c3ccccc23)C1", + "COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1cnn(C)c1C", + "CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cnn(CC)c1C", + "Cc1ccc(CNC(=O)CN2C(=O)NC3(CCCCC3C)C2=O)cc1", + "CC(=O)N1C[C@H](O)C[C@@H]1C(=O)NC(C)c1ccc(NC(=O)C2CC2)cc1", + "COc1cc2c(cc1OC)C(CC(=O)O)N(Cc1cn(C)nc1C)CC2", + "COc1cccc(C(=O)NCC(=O)NC2CCC(=O)NC2C2CCCO2)c1", + "CC[C@@H](C)[C@H](NC(=O)[C@H](C(C)C)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O", + "CC(C)C[C@H](NC(=O)[C@H](C(C)C)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O", + "CCC(C(=O)Nc1c2c(nn1C(C)(C)C)CSC2)c1ccccc1", + "Cc1ccc(Nc2cccc(C(=O)NCC3(C)CCNCC3)c2)nn1", + "Cc1cc(NC2CCN(C(=O)Nc3ccc(C)c(C)c3)CC2)ncn1", + "Cc1ccc(-c2nnn(CC(=O)NC3CCCC34CCOCC4)n2)cc1", + "Cc1nc(C2CC2)nc(C)c1C(=O)N[C@@H]1CC(Cn2cccn2)C[C@H]1O", + "CC(C)(C)c1nn(-c2ccccc2)cc1C(=O)NC1CCN(C(N)=O)C1", + "Cc1ccc(CC(=O)N2CCN(C(=O)Nc3cc(C)nn3C)CC2)cc1", + "COc1ccc(C(=O)NNC(=O)CSc2nnc(C3CCCCC3)n2C)cc1", + "CC(C)C[C@H](CO)Nc1nc(S[C@@H](C)c2ccccc2)nc2nc(N)sc12", + "Cc1cc2ncc(C(=O)NCC(C)(C)NCC(=O)N3CCC[C@H]3C#N)cn2n1", + "CCc1ccccc1CC(=O)NC1CCOC2(C1)CC(C(=O)O)C2", + "CC(C)c1ccccc1C(=O)NC1CCOC2(C1)CC(C(=O)O)C2", + "COc1cc(C(=O)OC2(C(=O)O)CC3CCC(C2)N3C)cc(OC)c1OC", + "Cc1ccc(Cl)cc1NC(=O)N1CCC(CC(=O)N2CCCC2)CC1", + "CCC(NC(=O)C1CCN(C(=O)N(C)C)CC1)(C(=O)O)c1ccc(Cl)cc1", + "C[S+]([O-])Cc1ccccc1NC(=O)NC1CC2CC1C1CCCC21", + "O=C(O)C1CCN(C(=O)N2CCC(Cc3ccccc3)CC2)CC1", + "COc1ccc(CNC(=O)NC23CC4CC(CC(C4)C2)C3)cc1O", + "CC(C(=O)NC1CCCC1)N1C[C@H](C(=O)O)[C@@H](c2ccccc2)C1", + "CC(C)C(=O)N1CCC(C(=O)N(CC(=O)O)Cc2ccccc2)CC1", + "CC(C)C(=O)NC1CCCN(C(=O)CCc2ccccc2C(=O)O)C1", + "CC(C)(C)C(=O)N1CCC(C(=O)Nc2ccc3c(c2)OCCO3)CC1", + "COc1ccc(-c2ccc(S(=O)(=O)NC(C)C)cc2)c(S(=O)(=O)NC(C)C)c1", + "CCN(CC)S(=O)(=O)c1ccc(OC)c(NS(=O)(=O)c2cc(OC)ccc2OC)c1", + "CCCCCc1c(C)[nH]c(SCc2cc(C)ccc2C)nc1=O", + "Cc1cccc(C)c1NC(=O)c1cnn(CCN2CCCCC2)c1", + "CCc1cccc(CC(=O)NC[C@H]2CNC[C@@H]2c2cncn2C)c1", + "Cn1nncc1CNC(=O)c1ccc2c(c1)C(C)(C)CCC2(C)C", + "CCC(NC(=O)CCC1CCNC1)c1ncc(-c2ccccc2)[nH]1", + "C[C@H](NC(=O)NC1CCC2CCCC2C1)c1nc2ccccc2[nH]1", + "CN(C)CCCNC(=O)c1ccccc1-c1n[nH]c2c1CCCC2", + "CC(=O)N(C)C1CCN(C(=O)NCCc2cccc3[nH]ccc23)CC1", + "CCn1ncc2ccc(NC(=O)N3CCCC3C3CCOCC3)cc21", + "CCc1cc(NC(=O)N2CCCC2Cc2cccc(OC)c2)n(C)n1", + "Cc1ccc(NC(=O)C(C)Nc2cnn(CC3CCCO3)c2)cc1C", + "CN(C)CCOc1ccc(NC(=O)c2n[nH]c3c2CCCCC3)cc1", + "CCCCOc1ccc(NC(=O)NCc2cnn3c2CCCC3)cc1", + "CC(CNC(=O)c1ccc2c(c1)NC(=O)CCN2C)N1CCCCC1=O", + "CCNS(=O)(=O)c1ccc(C)c(C(=O)N2CCCCC2c2ccnn2C)c1", + "COc1ccccc1N1CCC(NC(=O)CN2C(=O)NC(C)(C)C2=O)CC1", + "O=C(Nc1cccc(Cn2cncn2)c1)N1CCCC(N2CCCC2)C1", + "CCc1cc(NC2CCN(CC(=O)NC)CC2)nc(-c2ccncc2)n1", + "Cc1nn(C)c(C)c1CC(=O)N[C@@H]1CC(=O)N(C2CC2)[C@H]1c1ccnn1C", + "CCN1CCN(C2CCN(C(=O)Nc3ccc(C)c4cn[nH]c34)CC2)C1=O", + "COCCCn1c(C(=O)NCCCn2ccnc2)cc2c(=O)n(C)c(=O)n(C)c21", + "O=C(CC1(Cn2cnnn2)CCCCC1)NCCCc1nnc2ccccn12", + "S=C(NCc1ccccc1)NNc1nc(N2CCCC2)nc(N2CCCC2)n1", + "CC(O)(CC(=O)O)CC(=O)OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1", + "CC(=O)c1ccc(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)c(O)c1", + "O=C(OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O)c1ccccc1", + "COc1cc(C(=O)OC[C@H]2O[C@@H](OC(C)(C)C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O", + "COC(CC(OC1OC(CO)C(O)C(O)C1O)c1c(O)ccc(C(C)=O)c1O)C(=O)O", + "COC(=O)C(CCSC)NC(=O)C(CC(C)C)NC(=O)c1ccc(Cl)cc1", + "COC(=O)C[C@H](NC(=O)[C@@H](NC(=O)OC(C)C)C(C)C)c1ccc(Cl)cc1", + "CC1CCC(NC(=O)CN2CCN(C(=O)c3cc(F)c[nH]c3=O)CC2)CC1", + "CC(C)C(=O)NCCNC(=O)C1CCCN(C(=O)Nc2ccccc2F)C1", + "NC(=O)c1ccc(F)c(NC(=O)NCC2(N3CCOCC3)CCCCC2)c1", + "Cc1[nH]c2ccc(N(C)C)cc2c(=O)c1CN1CC(C)OC(C)C1", + "O=C(Nc1cccc(C(=O)N2CCCCC2)c1)NC1CCCCC1", + "CCOc1cc(NC(=O)N2CCC(NC(=O)C3CC3)CC2)ccc1OC", + "CNC(=O)CS(=O)(=O)c1cn(CC(=O)N(C(C)C)C(C)C)c2ccccc12", + "CCCCS(=O)(=O)N1CCC2(CC1)NC(=O)N(CCOc1ccccc1)C2=O", + "CCN(CC)C(=O)C1CCCN1S(=O)(=O)c1cc2c(cc1C)NC(=O)C(C)O2", + "CN(CCOc1ccc(NS(C)(=O)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1", + "O=C(O)CNC(=O)C1C(=O)N(C2CCCCC2)C(=O)N(C2CCCCC2)C1=O", + "CC(C)(C)CC(C)(C)NC(=O)CSc1ncc(-c2ccccc2)[nH]1", + "CC(C)N(C)CC1CCN(C(=O)c2n[nH]nc2-c2ccccc2)CC1", + "O=C(CCc1n[nH]c2c1CCCC2)N[C@@H]1CC(Cn2cccn2)C[C@H]1O", + "COc1ccc2nc(CN3CCN(CC(=O)N4CCCC4)CC3)[nH]c2c1", + "COc1cc2nc(N(C)CCCNC(=O)C3CCCO3)nc(N)c2cc1OC", + "CN(C)c1cc(N2C[C@H](O)C[C@@H]2CNC(=O)C2CC(n3ccnc3)C2)ncn1", + "CC(C)C1CCC(C(=O)N[C@H](Cc2ccccc2)C(=O)O)CC1", + "CC[C@@H](C)[C@H](NC(=O)Cc1ccc2c(c1)CCC(C)(C)O2)C(=O)O", + "CC(C)C[C@H](NC(=O)Cc1ccc2c(c1)CCC(C)(C)O2)C(=O)O", + "CC[C@H](C(=O)N1CCCC[C@H]1C(=O)O)c1cc(OC)c(OC)c(OC)c1", + "CCCC(CCC)C(=O)NCCc1c[nH]c2ccc(C)cc12", + "CC(C)(C)c1ccc(OCC(=O)NNC(=O)C2CCCCC2)cc1", + "CC(=O)Nc1cc(S(=O)(=O)N2CCCC(CC3CCOC3)C2)ccc1C", + "CC(C)=CCC/C(C)=C/COCC1OC(n2ccc(=O)[nH]c2=O)C(O)C1O", + "COC(=O)C(CC(C)C)NC(=O)CCNC(=O)c1ccc(OC)c(OC)c1", + "O=C(Nc1cnc(N2CCNCC2)nc1)C1CC(=O)N(C2CCCCC2)C1", + "CC(NC(=O)NC(c1nccn1C)c1nccn1C)[C@@H]1C[C@H](C(=O)O)C1(C)C", + "CCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(OCCN(C)C)nc3)c2n1", + "OC[C@@]1(O)CO[C@H](OC[C@H]2O[C@@H](OCCc3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O", + "OC[C@H]1O[C@@H](OCCc2ccccc2)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@@H]1O", + "Cc1cc(O)cc(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c1", + "CCCCCCCc1c(O)cc(CC=C(C)C)c(O)c1C=O", + "C[C@]12CC[C@H](OS(=O)(=O)O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12", + "CC(C)c1ccc(NC(=O)CCC(=O)NCCN2CCCC2)cc1", + "CC(NC(=O)OC(C)(C)C)C1CCC(C(=O)Nc2ccncc2)CC1", + "CC(NC(=O)c1ccoc1)C(=O)NCC1(N2CCOCC2)CCCCC1", + "CCS(=O)(=O)Nc1ccc(NC(=O)NC2C(C)C(OC)C23CCC3)cc1C", + "Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NCC(C)N1CCN(C)CC1", + "O=C(Cc1n[nH]c2c1CCCC2)NC1CCCN(C(=O)N2CCCC2)C1", + "COCCn1nc(C)c(CN(C)C(=O)c2n[nH]c3c2C[C@H](C)O[C@@H]3C)c1C", + "Cc1cn(C2CCCCC2)nc1NC(=O)NC(C)C1CCC(F)(F)CC1", + "CC(C)(C)n1cc(CN(Cc2cn(CC(=O)O)nn2)Cc2cn(C(C)(C)C)nn2)nn1", + "CC(O)CCCCCCCCCC(=O)Cc1cc(O)cc(O)c1", + "CCCCCCCCCCCCCC1=C(O)C(=O)C=C(O)C1=O", + "CC(=O)OC1C(O)C(C)(O)C(/C=C/C(=O)O)C2(C)CCCC(C)(C)C12", + "CC1=CC(=O)CC(C)(CO)C1(O)/C=C/C(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O", + "CC(CCC1C(C(=O)O)=CC(=O)CC1(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O", + "CC1CC(C)(C)CC2(C1)NC(=O)N(CC(=O)NC(C)(CO)C1CC1)C2=O", + "Cc1ccc(S(=O)(=O)NC(C(=O)NCC2(C)CCN(C)CC2)C(C)O)cc1", + "CN1CCC(N2CCC(CCNC(=O)c3ccc(C(N)=O)[nH]3)CC2)CC1", + "CC(C)CC(=O)Nc1n[nH]c2c1CN(C(=O)C1CCN(C)CC1)C2(C)C", + "CCC[C@H](N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21)C(=O)OCC", + "CC(C)CCNC(=O)Cn1c(NCCC(C)C)nc2c1c(=O)n(C)c(=O)n2C", + "CN(C)CCCN(CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O", + "COC(=O)C(CO)C(O)CCCCC(C)C/C(C)=C/C(C)=C/C(=O)O", + "CC(C)CC1NC(=O)C(C)NC(=O)C(CC(C)C)OC(=O)CCCNC1=O", + "CCCCC[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)N1CCC[C@H]1CO)C(C)C", + "O=C(O)CCCCCCCCCCCNC(=O)NC1CCCCC1", + "CC(C)(CCCCCC(O)CCCCCC(C)(C)C(=O)O)C(=O)O", + "O=C1Nc2ccc(C(=O)c3ccco3)cc2/C1=C/c1cc(Cl)c(O)c(Cl)c1", + "O=C(Nc1ccc2c(=O)c3cccc(Cl)c3oc2c1)c1cccc(F)c1", + "N=C1/C(=C\\c2coc3ccccc3c2=O)C(=O)N=C2SC(c3ccncc3)=NN12", + "N#Cc1c2nc3ccccc3nc2n2ccc(NC(=O)c3cccs3)cc12", + "O=c1[nH]c(-c2ccnc(-n3cccn3)c2)nc2cc(-c3ccc(F)cc3)sc12", + "O=C1NC(=O)c2c1c(-c1ccccc1)cc1[nH]c3ccc(O)cc3c21", + "O=C(O)c1cc(-c2cc(C(=O)O)c3ccccc3n2)nc2ccccc12", + "N#Cc1c(-c2ccc3c(c2)OCO3)c2c([nH]c1=O)-c1ccccc1OC2", + "O=C(Oc1ccccc1)c1cc2c(ccc3ccccc32)oc1=O", + "O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccccc21", + "O=C1OC2(c3ccccc31)c1ccc(O)c(O)c1Oc1c2ccc(O)c1O", + "CS(=O)(=O)Nc1ccc2oc3c(OC(F)F)ccc(C(=O)Nc4c(Cl)cncc4Cl)c3c2c1", + "COc1ncc(-c2ccc3ncc(Cl)c(=O)n3c2)cc1NS(=O)(=O)c1ccc(F)cc1F", + "N#Cc1cc(NS(=O)(=O)c2ccc(N)cc2)ccc1Oc1ccc(Cl)c(C(F)(F)F)c1", + "CN1C(=O)c2cccnc2Sc2cc(NC(=O)c3c(F)cccc3Cl)ccc21", + "Fc1ccc(-c2nc(-c3ccccc3F)[nH]c2-c2ccncc2)cc1", + "O=C(Cc1nnc(-c2ccc3ncccc3c2)o1)Nc1ccc(OC(F)(F)F)cc1", + "C[C@](C#N)(COc1cc(C#N)ccc1C(F)(F)F)NC(=O)c1ccc(SC(F)(F)F)cc1", + "COc1cc(/C=C(\\C#N)C(=O)O)ccc1OCc1ccc(C(F)(F)F)cc1C(F)(F)F", + "O=C1C(=O)N(c2nccs2)C(c2ccccc2F)C1=C(O)c1ccccc1", + "O=C(Nc1cccc(-c2nc(-c3cccnc3)no2)c1)c1ccc(F)cc1", + "O=[N+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1", + "O=C(Oc1cccc(F)c1OC(=O)c1cccc(O)c1)c1cccc(O)c1", + "Cc1ccc(-c2cc(-c3ccco3)c3c(n2)oc2c(=O)nc[nH]c23)cc1", + "Cc1ccc(-c2c(C#N)c(N)n3c(nc4ccccc43)c2C#N)cc1", + "N#Cc1ccc(-c2cnc3[nH]cc(NC(=O)c4cccnc4)c3c2)cc1", + "Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21", + "Nc1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21", + "Fc1ccc(-c2nc3cnc(Br)cn3c2Nc2ccc3c(c2)OCCO3)cc1", + "Cn1c(=O)[nH]c(=O)c2c1n1c(-c3ccc(Br)cc3)nnc1n2Cc1ccc(F)cc1", + "Cc1cc(NC(=O)c2cncc(Br)c2)cc(-c2nc3ccccc3o2)c1O", + "Cc1cc(NC(=O)CN2C(=O)c3ccccc3C2=O)c2cc(Br)ccc2n1", + "CS(=O)(=O)Nc1cc(-c2ccc3ncnc(Nc4ccc(F)c(Cl)c4)c3c2)cnc1Cl", + "O=C(Nc1ccccc1)c1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1", + "Cc1cc(C2=NO[C@@](c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)sc1C(=O)NCC(=O)NCC(F)(F)F", + "O=C(O)C1=CC(c2ccc(Cl)cc2)n2ncc(C(=O)Nc3ccc(F)cc3)c2N1", + "Clc1cccc(Nc2nnc(-c3ccccc3)c3ccccc23)c1", + "Oc1cc(-c2nc(-c3ccccc3)[nH]c2-c2ccncc2)ccc1Cl", + "NC(=O)c1ccc2nc(-c3ccc(Oc4ccc(Cl)cc4)cc3)[nH]c2c1", + "O=C(Nc1ccccc1C(=O)O)c1cc(S(=O)(=O)c2ccccc2)ccc1Cl", + "O=C(Nc1ccccc1)c1ccc(NC(=O)c2cc(F)ccc2F)cc1", + "FC(F)(F)c1ccccc1-c1nc(NCc2cccs2)c2ccccc2n1", + "O=C(CSc1nc2[nH]ncc2c(=O)n1-c1ccccc1)Nc1cccc(C(F)(F)F)c1", + "CCc1cc2c(=O)c(-c3ccc(F)cc3)c(C(F)(F)F)oc2cc1OCC(=O)O", + "Oc1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1", + "O=C1c2ccccc2C(O)(c2ccccc2)N1c1ccc(I)cc1", + "O=C(Nc1ccc(Oc2ccccc2)cc1)c1cccc([N+](=O)[O-])c1C(=O)O", + "O=C(O)c1ccccc1C(=O)c1ccc2c3c(cccc13)CC2", + "Cc1ccc(C(=O)c2coc3c2cc(O)c2ccccc23)cc1", + "O=C(O)c1ccccc1C(=O)c1ccc(O)c(-c2ccccc2)c1", + "O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21", + "O=C(N/N=C/c1ccc(COc2ccc(Br)cc2)o1)c1ccc2c(c1)OCO2", + "CC(C)(C#N)c1ccc(-n2c(=O)[nH]c3cnc4ccc(Br)cc4c32)cc1", + "Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc(N)c1Br", + "Nn1c(SCC(=O)Nc2ccc3ccccc3c2)nnc1-c1ccc(Cl)c(Cl)c1", + "N#Cc1ccc([C@@]2(C3CC3)c3cc(Cl)ccc3NC(=O)N2CC(F)(F)F)cc1", + "N#Cc1ccc([C@]2(C3CC3)c3cc(Cl)ccc3NC(=O)N2CC(F)(F)F)cc1", + "CCn1c(SCC(=O)Nc2ccc(F)c(Cl)c2)nc2c(oc3ccccc32)c1=O", + "Cc1cc(Cl)ccc1NC(=O)CN1C(=O)c2cccc3cccc1c23", + "Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1", + "Clc1ccc(-c2nc(NCc3cccnc3)c3ccccc3n2)cc1", + "O=C1CC(c2cccc(Cl)c2)Cc2c1cnn2-c1nc2ccccc2[nH]1", + "CCN1C(=O)c2cc(S(=O)(=O)Nc3cc(F)ccc3F)ccc2Oc2cccnc21", + "O=C(Cc1cccc(C(F)(F)F)c1)N/N=C/c1cccn1-c1ccc(I)cc1", + "CCOC(=O)c1cnc2ccc(OC(F)(F)F)cc2c1Nc1ccccc1C(=O)O", + "CC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N[C@@H]1c1ccc(C#N)nc1", + "CC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N[C@H]1c1ccc(C#N)nc1", + "COc1ccc2nc(-c3ccc(NS(=O)(=O)c4cccc(C(F)(F)F)c4)cc3)cn2n1", + "CC1(c2ccc(CNC(=O)c3cc4c(C(F)(F)F)cc(=O)[nH]c4o3)cc2)NC(=O)NC1=O", + "CN(C(=O)Cn1cnc2c(nnn2-c2ccc(OC(F)(F)F)cc2)c1=O)c1ccccc1", + "O=C(Nc1ccc2c(c1)N(C(=O)c1cccs1)CC2)c1ccc(F)cc1", + "COc1ccc2oc(-c3csc(NC(=O)Cc4ccc(F)cc4)n3)cc2c1", + "COc1ccc(Nc2oc(-c3ccco3)nc2S(=O)(=O)c2ccc(F)cc2)cc1", + "O=C(O)c1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1", + "N#CCC(=O)c1nn(-c2ccccc2)c2c1CCc1ccccc1-2", + "O=C(N/N=C/c1c[nH]c2ccccc12)c1cccc2ccccc12", + "O=C(Cc1cccc2ccccc12)Nc1cc(-c2ccccn2)no1", + "O=C(NNc1c2ccccc2nc2ccccc12)c1ccc(O)cc1", + "O=C(Nc1ccc(N2Cc3ccccc3C2=O)cc1)c1cccnc1", + "Nc1c(S(=O)(=O)O)cc(Nc2cccc(S(N)(=O)=O)c2)c2c1C(=O)c1ccccc1C2=O", + "C(=N\\Nc1nc2ccccc2s1)\\c1cccc(Oc2ccccc2)c1", + "Cc1ccc2nc(-c3ccc(NC(=O)c4cccnc4)cc3)sc2c1", + "c1cc(Nc2nc3ccccc3[nH]2)cc(-c2nc3ccccc3[nH]2)c1", + "O=C(Nc1ccccc1)c1cccc(C(=O)Nc2ccc3nncn3c2)c1", + "C#CCNC(=O)c1cc(-c2cccnc2)nc2c1cnn2Cc1ccco1", + "Cn1nccc1-c1ccccc1Oc1ccc(S(=O)(=O)Nc2nccs2)cc1C#N", + "O=C(O)c1ccccc1C(=O)Nc1ccc(-c2ccccc2)cc1", + "O=C(CC1(O)C(=O)Nc2ccccc21)c1ccc2ccccc2c1", + "O=C(Nc1ccc(Br)cc1)c1ccc(Br)c(S(=O)(=O)NCc2ccccc2)c1", + "O=C1/C(=C/c2ccc(O)c(Br)c2)CCC/C1=C\\c1ccc(O)c(Br)c1", + "O=C(NCCCn1ccnc1)c1cnn2c(C(F)(F)F)cc(-c3ccc(Br)cc3)nc12", + "Cn1cc(C(=O)N[C@@H]2C[C@H]2c2ccc(Br)c(F)c2)c2ccccc2c1=O", + "O=C(N/N=C/c1ccncc1)c1ccc(COc2ccccc2Br)cc1", + "O=C(NCc1ccccn1)c1ccc(COc2cc(Cl)ccc2Cl)cc1", + "O=C(Cc1csc(-c2c(Cl)cccc2Cl)n1)N[C@@H](Cc1ccccc1)C(=O)O", + "O=C1CCCC2=C1C(c1ccccc1Cl)N1NC(c3ccncc3)=NC1=N2", + "O=C(NCc1cccnc1)c1cccn1Cc1noc(-c2ccc(Cl)cc2)n1", + "CNC(=O)c1cc(COc2nnc(Nc3ccc(Cl)cc3)c3ccoc23)ccn1", + "CN(CC(=O)O)c1ncc(-c2nnnn2-c2ccccc2)c(-c2ccc(Cl)cc2)n1", + "COC(=O)c1ccc(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)cc1", + "COc1ccc(Cl)cc1NC(=O)c1cc(=O)c(OCc2ccccc2)co1", + "O=C1NCCN(C(=O)c2ccc3cc[nH]c3c2)C1c1ccc(OC(F)(F)F)cc1", + "Cc1cc(C(=O)N2CCC(F)(c3cccc(C(F)(F)F)c3)C2)nc2[nH]c(=O)[nH]c(=O)c12", + "O=C(Cn1nnc2ccccc21)NCc1ccc(Oc2cccnc2)c(F)c1", + "O=C(CCn1ccnn1)Nc1ccc(Oc2ccc(F)cc2)c2ccncc12", + "COc1ccc(C(=O)Nc2ccc(F)c(-n3nnnc3C)c2)c2ccccc12", + "CCOC(=O)c1nn(-c2ccccc2F)c2nc(Nc3ccccc3)cc(=O)n12", + "CS(=O)(=O)c1cc(CNC(=O)c2cncc3c2cnn3-c2ccc(F)cc2)ccn1", + "CC(=O)Nc1ccccc1-c1cccc2c1[nH]c1ccccc12", + "c1ccc(COc2ccc(-c3nc4ccccc4[nH]3)cc2)cc1", + "Oc1ccc(-c2nc3ccccc3n2Cc2ccccc2)cc1", + "CC(C)(Sc1ccncc1-c1ccc(C#N)c2ccccc12)C(=O)O", + "Cc1ccc2nc(NC(=O)COc3cccc4ccccc34)sc2c1", + "Cc1cccc2sc(NC(=O)COc3ccc4ccccc4c3)nc12", + "CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(O)cccc3nc2-1", + "CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(O)ccc3nc2-1", + "O=C1Nc2ccc(S(=O)(=O)NC(Cc3ccccc3)C(=O)O)c3cccc1c23", + "CN1C(=O)c2cccc3c(S(=O)(=O)N(C)c4ccccc4C(=O)O)ccc1c23", + "N#Cc1c(NC(=O)c2cccc3ccccc23)sc2c1CCCC2", + "c1ccc(N2N=C3N(c4ccccc4)C2N3c2ccccc2)cc1", + "COc1cccc(Nc2cc(C)c(C#N)c3nc4ccccc4n23)c1", + "Cc1c(C(=O)Nc2ccc3ccccc3c2)cnn1-c1ccccn1", + "CC1=C2C(=NC(=O)C(C#N)C2c2cccc(Oc3ccccc3)c2)NN1", + "O=C1NCc2nc3ccccc3c(=O)n2C1Cc1c[nH]c2ccccc12", + "O=S(=O)(Nc1cc(-c2cccnc2)[nH]n1)c1cccc(-c2ccccc2)c1", + "Nc1ccc(S(=O)(=O)c2ccc(Nc3ncnc4ccccc34)cc2)cc1", + "Cc1ccccc1-n1nc2c(c1NC(=O)c1nc3ccccc3s1)CSC2", + "Cc1nc2ccc(-n3ncc(C(=O)c4cc5ccccc5[nH]4)c3N)cc2[nH]1", + "N#CC(c1ccnc(NCCc2cccnc2)n1)c1nc2ccccc2s1", + "N=C(N)c1ccc2nc(-c3ccc(-c4nc5ccc(C(=N)N)cc5[nH]4)[se]3)[nH]c2c1", + "C[C@@H]1O[C@@H](Oc2c(O)cc3c(=O)oc4c(O)c(O)cc5c(=O)oc2c3c45)[C@H](O)[C@H](O)[C@H]1O", + "O=c1oc2c(c(O)c1Cc1ccccc1)-c1ccccc1CC2", + "O=C1CCc2cccc3c(O)c(Cc4ccccc4)c(O)c1c23", + "CC1(C)C=Cc2cc(-c3coc4cc(O)ccc4c3=O)ccc2O1", + "CC(C)=CCc1cc2c(cc1O)oc(=O)c1c3ccc(O)cc3oc21", + "CC1(C)C=Cc2c(ccc(-c3coc4cc(O)ccc4c3=O)c2O)O1", + "O=C1C[C@H](O)[C@@H]2c3c(ccc(O)c31)-c1ccc(O)c3c1[C@@]2(O)CCC3=O", + "O=C(NNc1ccccc1Br)C(O)(c1ccccc1)c1ccccc1", + "COc1ccc(C(=O)Nc2cccnc2)cc1COc1ccccc1Br", + "COc1ccc(C(=O)Nc2nccnc2C(=O)NCc2ccc(Br)cc2)cc1", + "COc1ccc(Nc2c(-c3ccccc3O)nc3cnc(Br)cn23)cc1OC", + "CC(=O)NC1=NN(C(C)=O)C2(S1)C(=O)N(Cc1ccccc1)c1ccc(Br)cc12", + "COc1ccc(C(=O)CS(=O)(=O)c2ccc(Br)c3ccccc23)cc1OC", + "O=C(COc1ccc(Cl)cc1Cl)NCC(O)c1ccc(-c2ccco2)cc1", + "O=C(Nc1ccc(F)cc1F)N1CCC(n2cnc3cc(Cl)ccc3c2=O)CC1", + "O=C(NC1CCOC1c1ccc(Cl)c(F)c1)C1CC1c1c(F)cccc1F", + "O=C(Cc1csc(-c2ccc(Cl)cc2)n1)N[C@@H](Cc1ccccc1)C(=O)O", + "O=C(Nc1ccc(Cl)c(N2CCCS2(=O)=O)c1)c1cccc2ccccc12", + "COc1cc(Cl)cc2c1OC=CC(C(=O)Nc1ccc(NC(C)=O)cc1)=C2", + "COC(=O)C(Cc1cc(=O)[nH]c2ccccc12)NC(=O)c1ccc(Cl)cc1", + "O=C(CN1CN(c2ccccc2)c2ncccc2S1(=O)=O)Nc1ccccc1Cl", + "COC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C(=O)O)c2C)-n2c(C)nnc21", + "Cc1ccc(-n2nc3c(c2NC(=O)c2ccccc2S(=O)(=O)C(F)F)CSC3)cc1", + "Cn1ncc(NC(=O)C(c2ccccc2)n2cnc3ccccc32)c1C(F)F", + "O=C(N[C@H]1CCc2cc(F)cc(F)c2NC1=O)c1n[nH]c(Cc2ccccc2)n1", + "COc1cccc2c1c(O)c(C(=O)N(C)c1ccc(C(F)(F)F)cc1)c(=O)n2C", + "O=C(NCCO)c1cccc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)c1", + "C[C@@H](CO)NC(=O)c1cc(-c2ccc(OC(F)(F)F)cc2)nc(-c2cccnc2)n1", + "COc1ccc(NC(=O)N2CCCC2c2nc(-c3ccc(F)cc3F)no2)cc1F", + "COc1cccc2c1OCC(NC(=O)c1cc(=O)[nH]c3ccc(F)cc13)C2", + "CCOC(=O)C1CCc2sc3ncn(CC(=O)c4ccc(F)cc4)c(=O)c3c21", + "Cc1ncccc1-c1cnc(NCc2c(F)ccc3c2CCO3)n2cnnc12", + "O=C(CCc1ccc2ccccc2n1)Nc1cccc2cc[nH]c12", + "Cc1cc(C)c2[nH]c(=O)c(-c3[nH]cnc3-c3ccccc3)cc2c1", + "Cc1oc(-c2ccccc2)nc1CCNC(=O)c1cccc(C#N)c1", + "Cc1cc(NC(=O)c2ccncc2)ccc1NC(=O)c1ccccc1", + "CCOC(=O)Nc1cccc(-c2nccc3c2[nH]c2ccccc23)c1", + "CN(C(=O)c1ccc(NC(=O)c2ccncc2)cc1)c1ccccc1", + "O=C(CSc1ccccn1)N/N=C/c1cccc(Oc2ccccc2)c1", + "CCC(=O)Nc1nnc(SCC(=O)c2ccc3c(c2)Cc2ccccc2-3)s1", + "Cn1c(COc2ccc(CC3SC(=O)NC3=O)cc2)nc2ccccc2c1=O", + "CCOc1ccc(-c2nc(-c3ccc(NS(=O)(=O)c4cccs4)cc3)no2)cc1", + "Cc1ccccc1NS(=O)(=O)c1ccc(-c2ccc(-n3cnnn3)cc2)cc1", + "Nc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccccc2)cc1", + "O=C(Cn1nnc2ccccc2c1=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O", + "Cc1cccc(NC(=O)Nc2ccc(-c3csc4ncnc(N)c34)cc2)c1", + "O=C(CCSc1nnnn1-c1ccccc1)Nc1cccc2ccccc12", + "S=c1nc2[nH]c(N(Cc3ccccc3)Cc3ccccc3)ncc-2c(=S)[nH]1", + "COc1cccc(C(=O)Nc2cccc(-c3ccccc3)c2)c1", + "O=C(COc1ccccc1)Nc1ccc(Oc2ccccc2)cc1", + "CC(=O)c1c(O)cc(=O)n(-c2ccccc2)c1-c1ccc(C)cc1", + "N#CC1C(=O)Nc2sc(C(=O)c3ccc(Br)cc3)c(N)c2C12CCCCC2", + "Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2Br)no1", + "Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2cccc(Br)c2)no1", + "O=C(CSc1ccc(Br)cc1)Nc1cn(CCc2ccccc2)nc1C(=O)O", + "Cc1ccc2[nH]c(-c3nc(CCN(C)C(=O)c4cncc(Br)c4)no3)cc2c1", + "Cc1ccc(NS(=O)(=O)c2cccc(S(=O)(=O)c3ccc(Br)cc3)c2)c(C)c1", + "COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)COc1ccc(Cl)cc1Cl", + "O=C(CCc1ccc2ccccc2n1)NCC(=O)Nc1ccc(Cl)cc1", + "COc1ccc(NC(=O)CSc2nc(=O)cc(CSc3ccc(Cl)cc3)[nH]2)cc1", + "O=C(c1cc(=O)[nH]c2ccc(Cl)cc12)N1CCN(S(=O)(=O)c2ccccc2)CC1", + "CCOC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1ccc([N+](=O)[O-])cc1Cl", + "O=C(O)C1CCN(S(=O)(=O)c2ccc(Cl)c(-c3nnc(-c4ccccc4)o3)c2)CC1", + "O=C(O)CNC(=O)C1=C(O)CCN(Cc2ccc(Oc3ccc(Cl)cc3)nc2)C1=O", + "COc1ccc(CNc2nc(N)c(C#N)c(-c3ccc(Cl)cc3)n2)cc1OC", + "C/C(=N\\NC(=O)c1c(Cl)c(C)nn1C)c1ccc2c(c1)Nc1ccccc1S2", + "C[C@@H]1Cc2c(Cl)cc(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)c(O)c2C(=O)O1", + "COC(=O)c1scc(-c2ccccc2)c1S(=O)(=O)Nc1cc(Cl)c(OC)cc1OC", + "Cc1ccc(S(=O)(=O)Nc2cc(F)c(F)cc2NS(=O)(=O)c2ccc(C)cc2)cc1", + "Cc1sc(-c2cc(C(F)(F)F)[nH]n2)cc1S(=O)(=O)N1CC=C(c2ccccc2)CC1", + "O=C(Cn1c(C(F)(F)F)nc2ccccc21)NCc1ccc2c(c1)OCCCO2", + "O=C(NCC1CC(=O)N(c2ccc3c(c2)OCO3)C1)Nc1cccc(C(F)(F)F)c1", + "O=C(NCCCn1nc(-c2ccncc2)ccc1=O)Nc1ccccc1C(F)(F)F", + "O=C(Nc1ccc(C(F)(F)F)cc1)N1CCN(c2ccc(-c3ccco3)nn2)CC1", + "CCOC(=O)c1cnn(-c2cc(Oc3ccc(NC(C)=O)cc3)nc(SC)n2)c1C(F)(F)F", + "O=C(Cc1ccccc1F)N1CCc2[nH]cnc2C1c1ccccc1", + "CN1C(=O)c2cccc(NC(=O)C3CCCN3S(=O)(=O)c3ccc(F)cc3)c2C1=O", + "O=C(c1cncc(O)c1)N1CCN(c2ncnc(-c3ccccc3)c2F)CC1", + "COc1ccc(C2=NOC(CNC(=O)c3cn[nH]c3-c3ccncc3)C2)cc1F", + "CNC(=O)c1cc(Nc2ccc(Oc3ccnc(C(=O)NC)c3)cc2F)ccn1", + "Cc1cc(C)c2c(N)c(C(=O)NN3CC(=O)N(c4ccccc4F)CC3=O)sc2n1", + "Cn1nc(-c2ccc(F)cc2)cc1C(=O)NCCn1ccc(-c2ccsc2)n1", + "CC(C)c1cc(O)c(-c2ccccc2)c(=O)n1-c1ccc(F)cc1", + "COc1cccc(-c2ccc(NC(=O)C3=C(C(=O)O)CCC3)c(F)c2)c1", + "O=C(CCc1ccccc1)N/N=C/c1cccc2ccccc12", + "CC(=O)Oc1ccccc1-n1c(C)nc(=O)c(-c2ccccc2)c1C", + "Cc1ccc(NC(=O)c2ccco2)cc1NC(=O)Cc1ccccc1", + "CC(C)c1oc2cc(O)ccc2c(=O)c1-c1nc2ccccc2n1C", + "Cc1[nH]c2ccccc2c1C1c2ccccc2C(=O)N1CCC(=O)O", + "Cc1cc(C)cc(NC(=O)c2ccc(NC(=O)c3ccco3)cc2)c1", + "O=C(Nc1cccc(OCCOc2ccccc2)c1)c1cccnc1", + "CCc1ccc(C(=O)Nc2cccc(NC(=O)c3ccco3)c2)cc1", + "COc1ccc(S(=O)(=O)Nc2ccccc2/C=C/c2ccncc2)cc1", + "O=C(Cc1csc(-c2ccccc2)n1)N[C@@H](Cc1ccccc1)C(=O)O", + "Cc1ccc(-c2csc(NC(=O)c3ccc4c(c3)OCCO4)n2)c(C)c1", + "CCOc1cccc(-c2nc3c(c(=O)[nH]2)Cc2cccc(C)c2O3)c1O", + "O=C(COc1ccccc1)Nc1cccc(C(=O)NCc2ccco2)c1", + "O=C(/C=C/c1ccc(O)c(O)c1)NC(Cc1c[nH]c2ccccc12)C(=O)O", + "O=S(=O)(NCc1ccco1)c1cccc2c(S(=O)(=O)NCc3ccco3)cccc12", + "Cc1cc(C)n2c(Nc3ccccc3)c(-c3ccccc3)nc2n1", + "CN(C)C(=O)Cc1ccc(Nc2ncnc3c2oc2ccccc23)cc1", + "CNC(=O)c1cc2cc(NC(=O)Cc3c[nH]c4ccccc34)ccc2[nH]1", + "Cc1ccnc(NC(=O)c2cccc(NC(=O)c3cccnc3)c2C)c1", + "CC(=O)Nc1ccc(C=NNC(=O)c2cc3ccccc3nc2C)cc1", + "COCCNC(=O)Nc1ccc2nc(-c3cccs3)c(-c3cccs3)nc2c1", + "Cc1ccc(S(=O)(=O)c2c(Nc3ccccc3)[nH]n3c(=O)cc(C)nc23)cc1", + "COc1ccccc1CNc1nc2ccccc2nc1NS(=O)(=O)c1cccs1", + "CCc1nc(-c2cccc(-c3noc(CNS(=O)(=O)c4ccccc4)n3)c2)cs1", + "O=C(N=C(NC(=O)OCc1ccccc1)n1cccn1)OCc1ccccc1", + "O=C(Nc1ccc2c(c1)OCO2)Nc1ccc2nc3n(c(=O)c2c1)CCCC3", + "O=C(CCc1nc(-c2ccco2)no1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O", + "COc1cccc(-c2nc3c(c(S(C)(=O)=O)nn3-c3ccccc3)c(=O)[nH]2)c1OC", + "CCNC(=S)Nc1ccc(-c2nccc3c2[nH]c2ccccc23)cc1", + "Cc1ncn(-c2ccc(NC(=O)c3cc(-c4ccccn4)n[nH]3)cc2)c1C", + "N[C@H](Cc1c[nH]c2ccccc12)C(=O)N/N=C/c1ccc2nccnc2c1", + "NC(=O)C[C@H](Nc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)c1ccccc1", + "COc1cccc(-c2cc(NC(=O)c3cccc(-n4cccn4)n3)n(C)n2)c1", + "Cc1ccc(C)c(NC(=O)Cn2cnc(-c3noc(-c4ccncc4)n3)c2)c1", + "CCn1c(=O)[nH]c2cc(C(=O)Nc3cnn(Cc4cccnc4)c3)ccc2c1=O", + "COc1ccc(Cn2cc(C(=O)N=Nc3c(O)[nH]c4c(C)cccc34)nn2)cc1", + "COc1ccc(-c2cc3nccn3c(Nc3ncccc3C(N)=O)n2)cc1OC", + "COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc(-n2cnnn2)cc1", + "COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1cccc(-n2cnnn2)c1", + "O=c1c(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12", + "O=c1c(O[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12", + "O=c1c(O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12", + "O=C(/C=C/c1ccc(O)c(O)c1)O[C@H](C(=O)O)[C@](O)(Cc1ccc(O)c(O)c1)C(=O)O", + "CC(C)=CCc1cc(-c2coc3cc(O)ccc3c2=O)ccc1O", + "CC(C)=CCc1cc2c(=O)cc(-c3ccc(O)cc3)oc2cc1O", + "CC1(C)C=Cc2c(ccc(C(=O)/C=C/c3ccc(O)cc3)c2O)O1", + "COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)cc2)ccc1O", + "CC(C)=CCc1c(O)cc2occ(-c3ccc(O)cc3)c(=O)c2c1O", + "CC(C)=CCc1c(O)cc(O)c2c(=O)c(-c3ccc(O)cc3)coc12", + "CC(C)=CCc1c(O)cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc12", + "COc1cc(C2=CC(=O)OC2CC(=O)O)c(OC)c(O)c1-c1ccc(O)cc1", + "COc1cc(-c2ccc(O)cc2)c(OC)c(O)c1C1=CC(=O)OC1CC(=O)O", + "COc1c(C2=CC(=O)CC(OC)C(=O)O2)cc(O)c(-c2ccc(O)cc2)c1O", + "COc1cc(C2Oc3cc4oc(=O)ccc4cc3OC2CO)cc(OC)c1O", + "O=C(CCn1ccc2ccc(Br)cc21)N[C@@H](Cc1ccccc1)C(=O)O", + "O=C(CCn1ccc2c(Br)cccc21)N[C@@H](Cc1ccccc1)C(=O)O", + "O=C(CCn1ccc2cc(Br)ccc21)N[C@@H](Cc1ccccc1)C(=O)O", + "COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)COc1ccc(Br)cc1", + "CC1=C(C(=O)OCCOc2ccccc2)C(c2ccc(Br)cc2)NC(=O)N1", + "COc1ccc(/C=N/NS(=O)(=O)c2ccc(Br)cc2)cc1CSCc1ccco1", + "O=C(Cn1cc(-c2nc(-c3cccc(Br)c3)no2)ccc1=O)NC1CCCC1", + "O=C(NC(CO)c1ccccc1)C1CC(=O)N(c2n[nH]c3cc(Br)ccc23)C1", + "Cn1c(=O)c2c(nc(NCc3cccnc3)n2Cc2cccc(Br)c2)n(C)c1=O", + "CC(=O)c1ccc2c(c1)[C@H](NC(=O)c1ccc(F)c(Cl)c1)[C@H](O)C(C)(C)O2", + "COc1ccc(NC(=O)c2ccc(NC3=C(C)C(=O)CC3)c(Cl)c2)cc1", + "CCOC(=O)c1c(NCc2ccc(C)cc2)c2ccc(Cl)cc2[nH]c1=O", + "O=C(O)CC(CNC(=O)Cc1c[nH]c2ccccc12)c1ccc(Cl)cc1", + "CCC(=O)c1cc(-c2ccc(Cl)cc2)n(-c2ccc(S(N)(=O)=O)cc2)c1C", + "COCCCn1c(N)c(S(=O)(=O)c2ccc(Cl)cc2)c2nc3ccccc3nc21", + "O=C(Nc1nc(CC(=O)N2CCN(c3cccc(Cl)c3)CC2)cs1)c1ccco1", + "COC(=O)c1ccc2nc(C3CCN(c4ncnc5[nH]cc(Cl)c45)CC3)[nH]c2c1", + "Cc1ccc2nc(NS(=O)(=O)c3ccc(Cl)cc3)c(Nc3c(C)n[nH]c3C)nc2c1", + "COc1ccc(C2C(C(=O)Nc3ccc(Cl)cc3)=C(C)Nc3nnnn32)c(OC)c1", + "O=C(Cc1cccc(F)c1)NCC(=O)N1CCNC(=O)C1c1ccccc1F", + "Cc1nc2c(O[C@H]3CCOc4cc(F)cc(F)c43)cc(C(=O)N(C)C)cc2[nH]1", + "C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12", + "O=C(Nc1ccc(OC(F)F)cc1)NC1CC(=O)N(c2ccc3c(c2)OCCO3)C1", + "O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F", + "Cn1c(=O)c2cc(C(=O)NC3CCN(c4ccc(F)cc4F)C3)cnc2n(C)c1=O", + "Cc1nc(Nc2ccc(F)cn2)sc1C(=O)N1CCN(c2ccc(F)cc2)CC1", + "O=C(NOCCO)c1cc(CN2OCCCC2=O)c(F)c(F)c1Nc1ccc(I)cc1F", + "O=C(O)c1ccccc1NC(=O)N1CCC(c2ccccc2C(F)(F)F)CC1", + "COc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N1CCCCC1=O", + "O=C1CCc2cc(S(=O)(=O)NCC(O)(c3ccccc3)C(F)(F)F)cc3c2N1CC3", + "O=C(NCc1cccc(C(F)(F)F)c1)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1", + "O=C(CSc1nc2ccccc2[nH]1)N1CCN(c2cccc(C(F)(F)F)c2)CC1", + "O=C(NCC1CC(=O)N(Cc2ccc(F)cc2)C1)Nc1ccc(C(F)(F)F)cc1", + "Fc1ccc2c(CCNCc3cccc(OCC(F)(F)C(F)F)c3)c[nH]c2c1", + "O=C(CN1CCN(c2ccccc2)CC1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1", + "Cc1cc(C)n(-c2ccc(NC(=O)[C@@H]3C[C@H]3c3ccc(F)cc3)cn2)n1", + "O=C(NCC(=O)N1CCC(c2noc3cc(F)ccc23)CC1)c1cccnc1", + "COCCn1c(SCc2ccccc2F)nnc1-c1c[nH]c2ccccc12", + "O=C(c1csc(Nc2ccccc2)n1)N1CCN(c2ccccc2F)CC1", + "O=C(Nc1cnn(Cc2ccccc2)c1)C1CCOc2ccccc21", + "CC(C)c1nc2cc(NC(=O)Cc3c[nH]c4ccccc34)ccc2o1", + "COC(CNC(=O)c1cnc(-c2ccccc2)nc1)c1ccccc1", + "O=C1NC(Cc2c[nH]c3ccccc23)C(=O)NC1Cc1ccccc1", + "CC(NC(=O)Cn1cnc(-c2ccccc2)cc1=O)c1ccccc1", + "Cc1cccc(C(=O)Nc2ccc(C(=O)n3nc(C)cc3C)cc2)c1", + "CCOc1ccccc1/C=N/NC(=O)c1cc2ccccc2nc1C", + "CC(Cc1ccco1)N1CC(=O)C(c2nc(-c3ccccc3)cs2)=C1N", + "Cc1ccccc1-c1nnc(CSc2ccc(NC(=O)C3CC3)cc2)o1", + "COc1ccccc1CCC(=O)Nc1cnc(-c2cccc(O)c2)nc1", + "O=C(O)[C@H]1CCO[C@@H]1c1cncc(-c2cccc(Cn3cccn3)c2)c1", + "COc1ccccc1-c1cc2n(n1)Cc1ccc(NC(C)=O)cc1OC2", + "Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2)no1", + "CCOC(=O)c1cccc(NC(=O)c2cc(C)nn2-c2ccccc2)c1", + "CNC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc3c(c2)OCO3)N1", + "CCOc1ccc(C(=O)Nc2ccc(Oc3ccc(C)nn3)cc2)cc1", + "CCc1nc(OCC(=O)Nc2cccc(C(C)=O)c2)c2ccccc2n1", + "O=S(=O)(Nc1ccc(Oc2cccnc2)cc1)c1ccc2c(c1)CNCC2", + "CSCC[C@H](NC(=O)c1cc(-c2ccccn2)nc2ccccc12)C(=O)O", + "CCOc1ccc(NC(=O)CSc2ccc(S(=O)(=O)c3ccccc3)nn2)cc1", + "COC(=O)c1ccc(S(=O)(=O)Nc2ccccc2Cc2nc(C3CC3)no2)cc1", + "CC(c1ccccc1)N1C(=O)C(Cc2c[nH]c3ccccc23)NC1=S", + "Cn1ccc2cc(NC(=O)CC(c3ccsc3)n3cccc3)ccc21", + "Cc1cc(C)c(Nc2ccnc(Nc3ccc(C#N)cc3)n2)c(C)c1", + "N#Cc1ccc(CN2CCCC2c2nc(-c3ccccc3)n[nH]2)cc1", + "Cn1nccc1-c1ccc(CNC(=O)Cn2ccc3ccccc32)cn1", + "CN1C(=O)[C@@H](NC(=O)c2n[nH]c(Cc3ccccc3)n2)COc2ccccc21", + "COc1ccc(-c2cc3nccn3c(Nc3ncccc3CO)n2)cc1OC", + "COc1ccc(Cn2c(=O)n(C)c(=O)c3c(Nc4ccccc4)[nH]nc32)cc1", + "Cc1ccc(S(=O)(=O)N2CCCC2c2nc(-c3n[nH]c4ccccc34)no2)cc1", + "CC(=O)N1N=C(c2ccccc2NS(C)(=O)=O)CC1c1cccc2nccnc12", + "O=C(Cc1c[nH]c2ccccc12)N1CCN(S(=O)(=O)c2cccc3nsnc23)CC1", + "O=C(Cc1c[nH]c2ccccc12)N1CCN(S(=O)(=O)c2cccc3nonc23)CC1", + "CSc1nn(Cc2ccccc2)c(N)c1-c1nc(-c2cccc(C)c2)no1", + "Cc1cc(N2CCN(C(=O)c3nccc4ccccc34)CC2)nc2nncn12", + "Cc1ccc(S(=O)(=O)Nc2ccc(-c3ccccc3)cc2)c(C)c1", + "O=C(COc1ccc2ccccc2c1)NCCc1cccc(O)c1", + "Oc1ccc(-c2cc(OC3CCCC3)c3ccccc3n2)cc1O", + "Cc1ccc(C(=O)CC(C(=O)O)c2c[nH]c3ccccc23)c(C)c1", + "CC(=O)C1=C(O)C(=O)N(C(C)c2ccccc2)C1c1ccccc1", + "COc1ccc(CC(=O)Nc2cccc3ccccc23)cc1OC", + "CC(O)(CNC(=O)c1ccc(-c2ccccc2)cc1)c1ccco1", + "CCc1oc(-c2ccccc2)cc1C(=O)Nc1ccc(OC)cc1", + "Cc1c(C(=O)c2ccccc2)oc2cc(NC(=O)C(C)C)ccc12", + "O=C(O)c1ccccc1-c1ccccc1C(=O)NC1CC2CCC1O2", + "COc1cc(C(=O)Nc2ccc3ccccc3c2)cc(OC)c1OC", + "Cc1ccc(N2CC(C(=O)N/N=C/c3ccc(Br)cc3)CC2=O)c(C)c1", + "O=S(=O)(NCCNC/C=C/c1ccc(Br)cc1)c1cccc2cnccc12", + "Cc1cc(Br)ccc1OCC(=O)NNC(=O)c1ccc(NC(=O)C2CC2)cc1", + "CCOc1ccc(Br)cc1S(=O)(=O)NCCn1nc(-c2ccccc2)ccc1=O", + "CC(=O)Nc1onc(C)c1-c1ccc(C)c(S(=O)(=O)NCc2ccc(Br)cc2)c1", + "O=C(COc1ccc(Cl)cc1Cl)Nc1ccc(C(=O)N2CCCCC2)cc1", + "CN1C(=O)C(C)(C)COc2cc(NC(=O)COc3ccc(Cl)cc3Cl)ccc21", + "O=C(c1cc(S(=O)(=O)Nc2ccccc2F)c(F)cc1Cl)N1CCN2CCC[C@@H]2C1", + "CC(NC(=O)C1CCN(c2ccc(C#N)cn2)CC1)c1ccc(Cl)c(F)c1", + "COc1ccc(F)c2[nH]c(C(=O)NC3CCN(C(=O)c4cc(Cl)c[nH]4)CC3)cc12", + "Cc1csc(-c2cc(S(=O)(=O)Nc3cc(F)ccc3Cl)cn2CC(=O)N2CCCC2)n1", + "O=C(NCCn1cnc2ccsc2c1=O)C1(c2ccc(Cl)cc2)CCCC1", + "CNC(=S)N(Cc1ccc(OC)cc1)C1CC(=O)N(c2ccc(Cl)cc2)C1=O", + "COc1ccc(Cl)cc1NS(=O)(=O)c1cc(-c2c(C)noc2NC(C)=O)ccc1OC", + "NC(=O)c1cnc(NCCc2ccc(O)c(Cl)c2)nc1NCc1ccccc1", + "O=C(CO)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncn2)CC1", + "CC(c1ccccc1Cl)N1CCN(c2cc3nc[nH]c(=O)c3cc2[N+](=O)[O-])CC1", + "O=C(NCc1ccc2c(c1)OCO2)C1CCCN(c2nnc3c(Cl)cccn23)C1", + "O=C(Cc1csc(Nc2cccc(Cl)c2)n1)N1CCN(c2ccccn2)CC1", + "CC(=O)c1cccc(NC(=O)C2(c3ccc(Cl)cc3)CCCC2)c1", + "CCOc1ccc(S(=O)(=O)NCC(c2cccs2)S(=O)(=O)c2ccc(Cl)cc2)cc1", + "O=C(NC1CCC(NC(=O)c2cccc(F)c2)CC1)c1cccc(F)c1", + "Cc1ccc(S(=O)(=O)CCCN2C(=O)NC(C)(c3ccc(F)cc3F)C2=O)cc1", + "O=C(Nc1ccc(N2CCN(C3CCCC3)C2=O)nc1)c1cc(F)cc(F)c1", + "Cc1oc(-c2[nH]ncc2C(=O)N2CCCC2)cc1S(=O)(=O)NCc1cc(F)ccc1F", + "CCC(C(=O)N1CCN(c2ccnc(C(F)(F)F)c2)C(=O)C1)c1ccccc1", + "CC(C)Oc1cncc(C(=O)N2CCNC(=O)C2c2ccc(C(F)(F)F)cc2)c1", + "COc1ccc(CCC(=O)N2CCN(c3ccnc(C(F)(F)F)c3)C(=O)C2)cc1", + "CN(c1ncccc1C(F)(F)F)C1CCCN(C(=O)c2cc(-c3ccco3)[nH]n2)C1", + "CC1CCCCN1c1ccc(NC(=O)c2ccc(C#N)cc2F)cc1", + "COc1cc(F)cc(CNC(=O)N2CCC3(C2)C(=O)Nc2ccccc23)c1", + "CNC(=O)c1cccc(NC(=O)C2CC(=O)N(c3ccc(F)c(C)c3)C2)c1", + "Cc1[nH]c(-n2nc(C3CC3)cc2NC(=O)COc2ccccc2F)nc(=O)c1C", + "CN1c2ccc(F)cc2N(CCNC(=O)c2ccc(Cn3ccnc3)cc2)S1(=O)=O", + "CC(O)(CNC(=O)CCc1ccccc1F)c1cc2ccccc2o1", + "Cc1ccc(CN2CCc3[nH]c4ccccc4c(=O)c3C2)cc1", + "Cc1[nH]c2ccccc2c1C1CCC(=O)N1Cc1ccccc1", + "COc1cccc(-c2[nH]c3ccccc3c2C2CCC(=O)N2C)c1", + "CC(C)COc1ccc(C(=O)Nc2cccc3ncccc23)cc1", + "O=C(CCC(=O)c1ccccc1)NCCc1c[nH]c2ccccc12", + "Cc1ccc(C2Nc3ccccc3NC3=C2C(=O)OC(C)C3)cc1", + "CCCCc1c(O)cc(-c2ccncc2)n(-c2ccccc2)c1=O", + "CC(C)C(=O)Nc1c(-c2ccccc2)c(=O)c2ccccc2n1C", + "O=C(NCCC(O)c1cccc2ccccc12)Nc1ccccc1", + "O=C(NCCc1ccc(O)cc1)C(c1ccccc1)n1cccc1", + "Cc1ccc2c(NC(=O)c3ccc(OC(C)C)cc3)cccc2n1", + "O=S(=O)(NCc1cccnc1-c1cccs1)c1ccc2c(c1)CCCC2", + "Cc1cc(=O)[nH]c2c(C)cc(S(=O)(=O)N3CCc4ccccc4C3)cc12", + "CCOc1ccc(Sc2c(NC(C)=O)c3ccccc3n2C(C)=O)cc1", + "COc1cc(NC(=O)NCc2ccccc2-c2ccsc2)cc(OC)c1", + "O=C(O)c1cccc(C(=O)Nc2cccc(C(=O)N3CCCCC3)c2)c1", + "NC(=O)C1CCN(C(=O)c2ccccc2-c2ccccc2C(=O)O)CC1", + "COc1ccc2c(ccn2CC(=O)N[C@@H](Cc2ccccc2)C(=O)O)c1", + "COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1ccccc1OC", + "Cc1ccccc1OCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O", + "COc1cc(/C=C/C(=O)NCCc2c[nH]c3ccc(O)cc23)ccc1O", + "COc1ccc(OCC(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)cc1", + "COc1ccc(-c2nc(CCNC(=O)c3cccc(S(C)(=O)=O)c3)co2)cc1", + "COc1cc2cc(C(=O)N[C@H](C(=O)O)c3ccccc3)[nH]c2c(OC)c1OC", + "CCC(C(=O)NCc1ccnc(-c2cccs2)c1)c1ccccc1", + "CC1CCc2nc(NC(=O)Cc3cccc4ccccc34)sc2C1", + "Cc1ccc2oc(N3CCC(c4nc5ccccc5[nH]4)CC3)nc2c1", + "O=C(NC1CCc2nc[nH]c2C1)c1cc(C2CC2)nc2ccccc12", + "CC(c1cccc(C#N)c1)N(C)C(=O)CCc1[nH]nc2ccccc12", + "O=C(NC(CN1CCCC1=O)c1ccccc1)c1cccc2cn[nH]c12", + "O=C(NC1CC(Cn2cccn2)C1)c1ccc(Oc2cccnc2)cc1", + "CC(NC(=O)c1ccc(Nc2ncccn2)cc1)C(O)c1ccccc1", + "CCc1c(-c2ccc(C(=O)NC)nc2)cnc(N)c1-c1ccc(O)cc1", + "Cn1cc(-c2ncccc2CNC(=O)CCC(=O)c2ccccc2)cn1", + "Cc1ccc(C(=O)Nc2c(C(=O)N(C)C)cnn2-c2ccccc2)cc1", + "CCc1cc(=O)n(CC(=O)Nc2ccccc2C)c(-c2ccncc2)n1", + "Cc1ccc(NC(=O)c2cc(C(=O)Nc3ccc(C)cc3)n(C)n2)cc1", + "Cc1[nH]c2ccccc2c1/C=N/NC(=O)CCC(=O)Nc1ccccc1", + "Cc1cc(N2CC3C(=O)N(c4ccccc4)C(=O)C3C2)nc(C2CC2)n1", + "Cc1ccccc1NC(=O)c1cc(C(=O)Nc2ccccc2C)n(C)n1", + "COc1ccc(N(C)c2nnc(-c3ccc(NC(=O)C4CC4)cc3)s2)cc1", + "COc1ccc2c(c1)CC(C(=O)NCc1ccnc(-n3ccnc3)c1)CO2", + "CCOC(=O)c1ccc(NC(=O)NCc2ccc(-n3cccn3)cc2)cc1", + "COc1ccccc1N1CC(C(=O)N2CCC(=O)Nc3ccncc32)CC1=O", + "O=C(N[C@H]1CCCC[C@H]1C(=O)O)c1c[nH]n2c(=O)cc(-c3ccccc3)nc12", + "CCn1c(=O)n(CC)c2cc(NC3=C(C(N)=O)S(=O)(=O)c4ccccc43)ccc21", + "C/C(=N\\NC(=O)c1c(-c2ccccc2)noc1C)c1ccc(NS(C)(=O)=O)cc1", + "Cn1c(=O)n(C)c2cc(S(=O)(=O)NC(Cc3c[nH]c4ccccc34)C(=O)O)ccc21", + "Cc1ccc(Nc2nc(Nc3ccccc3)nc3c2cnn3C)c(C)c1", + "O=C(NCCc1c[nH]c2ccccc12)C(Cn1cnnn1)c1ccccc1", + "O=C(NCc1cccnc1-n1ccnc1)Nc1cccc(C(=O)NC2CC2)c1", + "COc1ccc(NC(=O)CCCc2c[nH]c3ccccc23)cc1-n1cnnn1", + "O=C(O)c1cccc(Nc2nc(Nc3ccccc3)nc(N3CCCC3)n2)c1", + "COc1cc(OC)cc(-n2nnc(-c3nsc(Nc4ccccc4OC)n3)c2C)c1", + "COC(=O)c1ccc(NC(=O)Cn2cnc3nc(N4CCCC4)ncc3c2=O)cc1", + "Cc1nnc(-c2sc(NC(=O)[C@H](C(C)C)n3c(=O)[nH]c4ccccc4c3=O)nc2C)o1", + "CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nc(C)c(CC(=O)O)s3)CS[C@H]12)c1csc(N)n1", + "CO/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nc(C)c(CC(=O)O)s3)CS[C@H]12)c1csc(N)n1", + "COc1ccc(Nc2nc(Nc3ccc(OC)cc3)nc(Sc3nncn3C)n2)cc1", + "COc1c(O)ccc2c(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)cc3oc12", + "COc1cc(O)c2c(=O)c3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc(O)c3oc2c1", + "COc1cc2c(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)cc3oc2cc1O", + "O=C(OC[C@H]1O[C@@H](OC(=O)c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O)c1ccc(O)c(O)c1", + "COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c2c(=O)c3c(O)ccc(O)c3oc12", + "O=C(OCC1OC(OC(=O)c2cc(O)c(O)c(O)c2)C(O)C(O)C1O)c1cc(O)c(O)c(O)c1", + "O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1", + "O=C(OC[C@@H]1OC(O)[C@](O)(COC(=O)c2cc(O)c(O)c(O)c2)[C@H]1O)c1cc(O)c(O)c(O)c1", + "CC1(C)C=Cc2c(ccc3c2OC[C@@H](c2ccc(O)cc2O)C3)O1", + "CC(C)=CCc1cc2c(cc1O)O[C@H](c1ccc(O)cc1)CC2=O", + "CC(C)=CCc1c(O)ccc2c1O[C@H](c1ccc(O)cc1)CC2=O", + "CC(C)=CCc1c(O)ccc(C(=O)/C=C/c2ccc(O)cc2)c1O", + "C=C(C)C1Cc2c(ccc3c2OCC(c2ccc(O)cc2O)C3)O1", + "CC(C)=CCc1c(O)cc(O)c2c1OC(c1ccccc1)CC2=O", + "CC(C)=CCc1cc(C2CC(=O)c3ccc(O)cc3O2)ccc1O", + "CC(C)=CCc1cc(C(=O)/C=C/c2ccc(O)cc2)c(O)cc1O", + "CC(C)=CCc1cc(C2CC(=O)c3c(O)cc(O)cc3O2)ccc1O", + "CC(C)=CCc1c(O)cc(O)c2c1O[C@H](c1ccc(O)cc1)CC2=O", + "COc1cc(C(=O)/C(C)=C(/C)C(=O)c2ccc(O)c(OC)c2)ccc1O", + "CC(C)=CCc1c(O)cc(O)c2c1O[C@@H](c1ccc(O)cc1)[C@H](O)C2=O", + "COC1=C(O)c2c(O)c3c(c4c(C)cc(O)c(c24)C1=O)OC(C)C3(C)C", + "CC(C)(O)C1Oc2cc3c(cc2C1O)C(=O)CC(c1ccc(O)cc1)O3", + "Cc1ccc(-n2nnnc2CN2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)cc1", + "O=C(NCc1ccc(Cl)cc1)NCC1CC(=O)N(Cc2ccc(F)cc2)C1", + "CC1CCc2c(sc(NC(=O)CCC(=O)O)c2C(=O)Nc2ccc(Cl)cc2)C1", + "CCOC(=O)c1c(NC(=O)C2CC(=O)N(c3ccc(Cl)cc3)C2)sc(C)c1C", + "O=S1(=O)C[C@H](NCCc2c[nH]c3ccccc23)[C@@H](S(=O)(=O)c2ccc(Cl)cc2)C1", + "O=C(Nc1ccccc1C(=O)O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl", + "Cc1ccc(Cl)cc1N1CCC(CNC(=O)c2c[nH]c3ncccc23)C1", + "CC(C)c1c(NC(=O)Nc2ccc(Cl)cc2)c(=O)n(-c2ccccc2)n1C", + "CCCNC(=O)Nc1ccc(Oc2ncnc3cc(OC)c(OC)cc23)cc1Cl", + "COc1ccc(C(=O)O)cc1S(=O)(=O)Nc1cc(C(F)(F)F)ccc1N1CCCCC1", + "O=C(Cn1nc(C(=O)N2CCOCC2)cc1C1CC1)Nc1cccc(C(F)(F)F)c1", + "COc1cccc(N2CCN(S(=O)(=O)c3cc(-c4cc(C(F)(F)F)[nH]n4)sc3C)CC2)c1", + "Cc1nc(NCc2cnn(Cc3ccc(C(F)(F)F)nc3)c2)nc2c1NC(=O)[C@H](C)N2C", + "CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3nccnc3N(C)S(C)(=O)=O)n2)cc1", + "O=C(NCC1(c2cc(F)cc(C(F)(F)F)c2)CC1)Nc1cc(C2CCOCC2)on1", + "Cc1ccc(F)cc1NC(=O)C1CCCN1C(=O)Cc1ccccc1", + "Cc1ccc(CN2CC(C(=O)CNc3ccc(F)cc3)CC2=O)cc1", + "COc1ccc(F)cc1S(=O)(=O)N1C[C@H]2CC(NC(=O)c3ccccc3)[C@@H]1C2", + "COCCCNC(=O)Cn1cc(S(=O)(=O)c2ccc(F)cc2)c2ccccc21", + "O=S1(=O)C[C@H](NCCc2c[nH]c3ccccc23)[C@@H](S(=O)(=O)c2ccc(F)cc2)C1", + "O=C(Nc1ccc(F)cc1)NC1CCN(C(=O)N2CCc3ccccc32)C1", + "Cc1c(C(=O)N2CCCC(c3n[nH]c(C4CC4)n3)C2)oc2ccc(F)cc12", + "COc1cc(F)ccc1N1CCN(C(=O)c2ccc3[nH]c(=O)n(C)c3c2)CC1", + "Cn1c(=O)oc2cc(NC(=O)NCC3CCN(c4ccc(F)cc4)C3)ccc21", + "Cc1nnc(C(=O)NC(C)(C)c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)o1", + "O=C(Nc1cccc(OCc2cn3ccccc3n2)c1)C1CCCC1", + "O=C1NCCN1c1cccc(NC(=O)C2(c3ccccc3)CCC2)c1", + "O=C(N[C@@H]1CC(Cn2ccnc2)C[C@H]1O)c1ccc2ccccc2c1", + "CN1CCc2c(c3ccccc3n2Cc2ccc(C(=O)NO)cc2)C1", + "CCOc1ccc(N2CC(c3nc4ccc(C)cc4[nH]3)CC2=O)cc1", + "Cc1ccc(-c2cc(=O)n(CC(=O)Nc3ccc(C)c(C)c3)[nH]2)cc1", + "Cc1ccc(C(=O)N2CCC(N=C3NS(=O)(=O)c4ccccc43)CC2)cc1", + "CCOc1ccccc1S(=O)(=O)Nc1cccc(-c2cnc3n2CCC3)c1", + "O=c1ccc(-c2ccccc2)nn1CCNS(=O)(=O)CCc1ccccc1", + "O=C(NCCn1cnc2ccsc2c1=O)C1(c2ccccc2)CCOCC1", + "CS(=O)(=O)Nc1ccc(CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1", + "COc1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4[nH]c(=O)sc4c3)CC2)c1", + "CC1(c2ccccc2)CC(NC(=O)Cc2ccc(-n3cnnn3)cc2)C1", + "Cc1cccc(-c2nnc3n2CC(C(=O)Nc2cc(C)ccn2)CC3)c1", + "CCC1c2ccccc2CCN1C(=O)Cc1ccc(-n2cnnn2)cc1", + "O=C(Cc1[nH]nc2ccccc12)N1Cc2ncccc2N2CCC[C@H]2C1", + "CC(C)C(NC(=O)Cc1c[nH]c2ccccc12)c1nnc2ccccn12", + "CC(C)CC(NC(=O)c1c[nH]c2ccccc12)c1nnc2ccccn12", + "Cc1cc2ncc(CCCNC(=O)Cn3ccc4ccccc43)cn2n1", + "CC(C)(C)c1cc(C(=O)Nc2cccc(C(=O)Nc3ccncc3)c2)n[nH]1", + "CC(Nc1nc(-c2cccnc2)nc2c1CCC2)c1cccc(S(N)(=O)=O)c1", + "O=C(CNC(=O)c1ccccc1)NC1CCN(c2nc3cccnc3s2)CC1", + "CSCCC(NC(=O)Cc1c[nH]c2ccccc12)c1nnc2ccccn12", + "Cc1ccc(Nc2nccc(N(C)c3ccc4c(C)[nH]nc4c3)n2)cc1S(N)(=O)=O", + "Cn1cc(C(CO)Nc2nc(-c3cnccn3)nc3sc4c(c23)CCCC4)cn1", + "CCCCc1ccc(NS(=O)(=O)c2cccc3ccccc23)cc1", + "CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc3ccccc3c2)cc1", + "O=C1CC(C(=O)Nc2cccc3ccccc23)C2(CCCCC2)O1", + "O=C(O)C1CCCCC1C(=O)Nc1ccccc1-c1ccccc1", + "O=C(NCC1(O)CSCCSC1)C1c2ccccc2Oc2ccccc21", + "COc1ccc2c(c1OC)CN1CCc3cc4c(cc3C1C2)OCO4", + "CCCC(=O)Nc1ccc2c(c1)C(=O)CC(c1ccc(OC)cc1)O2", + "COC(=O)c1ccc(C(=O)NCC2(O)CCc3ccccc3C2)cc1", + "Cc1ccc(NC(=O)CCCC(=O)OCC(=O)c2ccccc2)cc1", + "O=C(Cc1ccc2c(c1)OCCCO2)N[C@@H](Cc1ccccc1)C(=O)O", + "CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O", + "CNC(=O)c1cccc(NC(=O)N2CCC(Oc3ccccc3Cl)CC2)c1", + "O=C(NC1CC(=O)N(c2ccc(Cl)cc2)C1)N(CCO)Cc1ccccc1", + "CCOc1ccccc1NC(=O)NCC1CC(=O)N(c2ccc(Cl)cc2)C1", + "COc1ccc(NS(=O)(=O)c2sc3ccc(Cl)cc3c2C)cc1N1CCNCC1", + "Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCNCC2)n1", + "Cc1ccc2c(c1CCC(=O)O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C2", + "CCOC(=O)C1CCN(C(=O)Cc2csc(Nc3cccc(C(F)(F)F)c3)n2)CC1", + "O=C(NCCS(=O)(=O)N1CCN(c2ccccc2)CC1)c1ccccc1C(F)(F)F", + "CN1CCC(CNc2ccc3ncc(-c4cccc(OC(F)(F)F)c4)n3n2)CC1", + "Cn1nc(-c2ccc(F)cc2)cc1C(=O)NCCC(CCO)c1cccs1", + "COc1cccc(NC(=O)NCC2CC(=O)N(c3ccc(F)cc3)C2)c1OC", + "Cn1ccc(-c2cc(C(=O)NC3CCCN(c4cccc(F)c4)C3)[nH]n2)c1", + "CC(C)c1nnc2ccc(NC(=O)NC3CC(c4cccc(F)c4)C3)cn12", + "CC(=O)Nc1cn[nH]c1C1CCCN(C(=O)Cc2c[nH]c3cc(F)ccc23)C1", + "CCCc1cc(=O)n(CC(=O)Nc2cccc(F)c2)c(-n2nc(C)cc2C)n1", + "CSCC[C@H](NC(=O)C(C)c1ccc(-c2ccccc2)c(F)c1)C(=O)O", + "OCCNC1CCCc2c1[nH]c1ccc(-c3ccccc3)cc21", + "Cc1cc2cc(CNC(=O)CCCc3ccccc3)ccc2[nH]1", + "COc1cc(O)cc(C)c1C(=O)OC1C(CO)OC(n2ccc(=O)[nH]c2=O)C1OC(C)=O", + "COc1cc(O)cc(C)c1C(=O)O[C@H]1[C@@H](OC(C)=O)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1CO", + "Cc1ccccc1C1CC(N(C(=O)c2cncc(O)c2)C2CC2)C1", + "CC[C@@]12C=C(C(=O)O)n3c4c(c5ccccc53)CCN(CCC1)[C@H]42", + "Cc1ccc2[nH]c(CNCCCOc3ccccc3)cc(=O)c2c1", + "O=C(CCc1ccccc1)Nc1ccc(CC(=O)NC2CC2)cc1", + "CCOc1ccc(CNC(=O)CCc2cccc3[nH]ccc23)cc1", + "CC(CNC(Cc1c[nH]c2ccccc12)C(=O)O)c1ccccc1", + "Cc1ccc(NC(=O)CN2CC(c3ccccc3)CC2=O)cc1C", + "Cc1cc(C)cc(C(=O)Nc2cccc(N3CCCCC3=O)c2)c1", + "Cc1ccc(N2CC(C(=O)NC(C)c3ccccc3)CC2=O)cc1", + "Cc1cccc(C)c1NC(=O)C1CC(=O)N(Cc2ccccc2)C1", + "CC(C)c1ccc(-c2nc(=O)n(C(C)C)c3ccc(O)cc23)cc1", + "COc1ccc(S(=O)(=O)NCCc2sc(-c3ccccc3)nc2C)cc1C", + "CN(C)C(=O)c1cccc(C(=O)NC2CC(S(=O)(=O)c3ccccc3)C2)c1", + "O=C(O)c1ccc(C(=O)NC2CCN(C(=O)CCc3ccccc3)CC2)s1", + "CCOC(=O)C(Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(C)cc1", + "O=S1(=O)C[C@H](NCCc2c[nH]c3ccccc23)[C@@H](S(=O)(=O)c2ccccc2)C1", + "COc1ccc(S(C)(=O)=O)cc1C(=O)NC1CCN(Cc2ccccc2)C1=O", + "CCCS(=O)(=O)N1CCCc2ccc(NC(=O)c3ccc4c(c3)OCO4)cc21", + "COc1cc(N2CC(CNC(=O)c3ccccc3)OC2=O)cc(OC)c1OC", + "COc1cc(NS(=O)(=O)c2ccc(-c3c(C)noc3C)cc2)cc(OC)c1OC", + "COc1cc(NS(=O)(=O)c2ccc3c(c2)OCCO3)ccc1N1CCCCC1=O", + "CCCc1cc(NC2CCCC2)n2c(nc3ccccc32)c1C#N", + "CO/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)OC(C)OC(C)=O)=C(COC(N)=O)CS[C@H]12)c1ccco1", + "Cc1cccc(CCNC(=O)N(C)Cc2nc3ccccc3c(=O)[nH]2)c1", + "Cc1cc(C(=O)N2CCC(CO)(c3ccccc3)C2)c2c(C)[nH]nc2n1", + "C[C@H](NC(=O)C(Cc1c[nH]c2ccccc12)NC(N)=O)c1ccccc1", + "O=C(CC1CC2CCC(C1)N2)Nc1ccc2nc(-c3ccco3)[nH]c2c1", + "O=C(Nc1cccnc1)c1ccc(NC(=O)C2CC23CCNCC3)cc1", + "Nc1c(-c2ccc(C3CCC(CC(=O)O)CC3)cc2)cnc2ccnn12", + "COc1ccc(CN2CCN(C(=O)c3c[nH]c4ccccc34)CC2)cn1", + "Cc1nc2c3ccccc3nn2c(C)c1CCC(=O)N1CCCC1C(=O)O", + "COc1ccc(Cc2n[nH]c(Nc3cc(C)cc(C)c3)nc2=O)cc1OC", + "O=C(NCc1ccccc1)Nc1ccc2onc(CN3CCOCC3)c2c1", + "O=C(NCc1nc2ccccc2n1CC(=O)N1CCCCC1)c1ccco1", + "Cc1nn(C)c(NC(=O)Nc2ccc(CS(C)(=O)=O)cc2)c1-c1ccccc1", + "CNC(=O)c1cc(Oc2ccc3nc(N[C@@H]4CCCC[C@H]4O)sc3c2)ccn1", + "Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCCCn2ccnc2)cc1", + "COc1cccc(CNC(=O)C2CCCN(S(=O)(=O)c3cccc4nsnc34)C2)c1", + "CN(C)C(=O)COC(=O)Cc1ccc(OC(=O)c2ccc(N=C(N)N)cc2)cc1", + "CCOC(=O)c1sc(NC(=O)[C@H](C(C)C)n2c(=O)[nH]c3ccccc3c2=O)nc1C", + "COc1ccc2[nH]cc(CCNC(=O)c3sc(NC(=O)CCC(=O)O)nc3C)c2c1", + "COC(=O)c1cc(S(=O)(=O)N2CCCC2C(=O)Nc2nc3ccc(OC)cc3s2)cn1C", + "O=C(CN1CCC(OCc2ccccc2)C1)Nc1cccc(-c2nn[nH]n2)c1", + "CO[C@H]1C[C@@H](CNC(=O)c2cnc3cnccc3c2)N(c2cc(C)ncn2)C1", + "Cc1cccc(C)c1NC(=O)CNC(=O)NCc1ccnc(-n2ccnc2)c1", + "CCn1nccc1C(=O)Nc1cc(-c2cc3c(OC)cccc3n2CC)[nH]n1", + "COc1ccccc1NC(=O)NCCn1nc(-c2cnccn2)cc1C1CC1", + "O=C(OCc1ccccc1)N1CCN(C(c2ccccc2)c2nn[nH]n2)CC1", + "OC[C@H]1O[C@@H](n2cnc3c(NCCc4c[nH]c5ccccc45)ncnc32)[C@H](O)[C@@H]1O", + "CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1", + "OC[C@@]1(O)CO[C@@H](Oc2cc(O)c3c(c2)O[C@H](c2ccc(O)c(O)c2)[C@@H](O)C3)[C@@H]1O", + "CC(C)=CCc1c(O)ccc2c1OC[C@H](c1ccc(O)cc1O)C2", + "CC(C)=CCc1c(O)ccc(C(=O)CCc2ccc(O)cc2)c1O", + "C=CC(C)(CC1CC(C)C(=O)O1)c1c(O)c2c(C)cccc2oc1=O", + "C=C1C(=O)OC2C(OC(=O)C=C(C)C)C(C)=C3C(=O)C=C(C)C3C(O)C12", + "CC(C)=CCc1ccc(Oc2c(O)cc(C)cc2CO)c(C(=O)O)c1O", + "COc1cc(C[C@H]2COC(=O)[C@@H]2Cc2ccc(O)c(OC)c2)ccc1O", + "COc1cc(CC2COC(=O)C2(O)Cc2ccc(O)c(OC)c2)ccc1O", + "COc1cc(C[C@@H]2COC(=O)[C@@]2(O)Cc2ccc(O)c(OC)c2)ccc1O", + "COc1cc(C[C@H]2COC(=O)[C@]2(O)Cc2ccc(O)c(OC)c2)ccc1O", + "OC[C@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O", + "O=C(Cc1ccccc1)c1ccc(OC2OC(CO)C(O)C(O)C2O)cc1O", + "OC[C@H]1O[C@@H](Oc2cc(/C=C/c3cc(O)cc(O)c3)ccc2O)[C@H](O)[C@@H](O)[C@@H]1O", + "OC[C@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O)c(O)c3)c2)[C@H](O)[C@@H](O)[C@@H]1O", + "O=C(O[C@H]1[C@H](Oc2ccc(O)cc2CO)O[C@H](CO)[C@@H](O)[C@@H]1O)c1ccccc1", + "OCC1OC(Oc2cc(O)c3c(c2)OC(c2ccc(O)cc2)C(O)C3)C(O)C1O", + "OC[C@H]1O[C@@H](Oc2c(O)cc(O)cc2C=Cc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O", + "CC1=C2[C@@H](OC1=O)[C@H](O)[C@@]13[C@H]4C[C@@H](C(C)(C)C)[C@]15[C@@H](OC(=O)[C@@H]5O)O[C@]23C(=O)O4", + "CC(C)C[C@H](NC(=O)CNC(=O)c1cc(Cl)ccc1Cl)B1OC(=O)C(CC(=O)O)(CC(=O)O)O1", + "CN(Cc1ccccc1)C(=S)NC(=O)c1ccc(C(C)(C)C)c(Br)c1", + "O=C(Nc1cccc(Nc2ncc(Br)c(NCCc3cnc[nH]3)n2)c1)N1CCCC1", + "Cc1csc2c(N[C@@H](C)CN3CCN(S(=O)(=O)c4ccc(Cl)c(Cl)c4)CC3)ncnc12", + "O=C(NCCCS(=O)(=O)N1CCN(c2ccc(F)cc2)CC1)c1ccc(Cl)cc1", + "CC(C(=O)N[C@H](CO)C(C)C)c1ccc2c(c1)[nH]c1ccc(Cl)cc12", + "CCCS(=O)(=O)N1CCCc2cc(NC(=O)c3cc(Cl)ccc3OC)ccc21", + "O=C(COc1ccc(S(=O)(=O)NCc2ccccc2)cc1Cl)NCC1CCCO1", + "CC(C)n1cc2c(n1)C(NC(=O)Cc1c[nH]c3cccc(Cl)c13)CCC2", + "Cc1cc(-c2c(C)sc(C)c2S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)n[nH]1", + "C/C(=N\\NC(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1)c1cc(Cl)ccc1O", + "Cc1cc(C(F)(F)F)nn1CC(=O)Nc1sc2c(c1C#N)CCC(C(C)(C)C)C2", + "C[C@@H](COCCC(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1)Nc1cn[nH]c(=O)c1C(F)(F)F", + "Cc1ccc(S(=O)(=O)NCC2CC(=O)N(Cc3ccc(F)cc3)C2)c(C)c1", + "Cc1cc(F)ccc1S(=O)(=O)Nc1ccc2c(c1)N(C(=O)C(C)(C)C)CC2", + "COc1ccc(NC(=O)N2CCSC(c3ccccc3F)CC2)cc1OC", + "Cc1nc2c(c(C)c1CC(=O)NC(C)(C)c1ccc(F)cc1)c(=O)[nH]n2C", + "CCNCCNC(=O)c1c(C)[nH]c(/C=C2\\C(=O)Nc3ccc(F)cc32)c1C", + "CC#CC(=O)N[C@H]1CCCN(c2c(F)cc(C(N)=O)c3[nH]c(C)c(C)c23)C1", + "COc1cccc(NC(=O)N2CC3CCCC3(COc3ncc(F)cn3)C2)c1", + "COCCCn1c(C(=O)Nc2ccc(C)c(F)c2)cc2c(=O)n(C)c(=O)n(C)c21", + "COc1ccc(-c2ncnc(N3CC(N(C)S(=O)(=O)c4c(C)n[nH]c4C)C3)c2F)cc1", + "CC[C@]1(c2ccccc2)C2=C(CC(C)(C)CC2=O)Nc2[nH]ncc21", + "CC[C@@]1(c2ccccc2)C2=C(CC(C)(C)CC2=O)Nc2[nH]ncc21", + "C=CCc1cccc(CNc2nc3ccccc3n2CCC)c1O", + "COc1ccc(CN2CCCC(c3nc4ccccc4[nH]3)C2)cc1", + "CC(C)(C)NC(=O)CCc1ccc2nc(-c3ccccc3)[nH]c2c1", + "CC(NC(=O)C1(C)CCC(=O)NC1)c1ccc(-c2cccnc2)cc1", + "CC(=O)Nc1cc(C(=O)N2CCN(c3ccccc3)CC2)ccc1C", + "O=C(c1ccc(C2CC2)[nH]c1=O)N1CCCCCC1c1ccncc1", + "Cc1ccc(CC(=O)N2CCC(NC(=O)c3ccccc3)CC2)cn1", + "Cc1cc(=O)[nH]c2cc(NC(=O)C(CC(C)C)n3cccc3)ccc12", + "Cc1ccc(N2CCC(NC(=O)Nc3ccccc3C)C2=O)cc1C", + "CCC(=O)N1CCCc2ccc(NC(=O)Nc3cccc(C)c3)cc21", + "CC1=NN(C(=O)c2ccc(C(C)(C)C)cc2)C(O)(c2cccnc2)C1", + "CCN1C(=O)Cc2cc(NC(=O)NCCCc3ccccc3)ccc21", + "Cc1ccoc1CN(C)C(=O)c1ccc2c(c1)[nH]c(=O)n2C1CCCC1", + "O=C(Nc1ccccc1)NC1CCCC(OC(=O)Nc2ccccc2)C1", + "CN1Cc2ccccc2C(NC(=O)c2cc3c(c(S(N)(=O)=O)c2)CCC3)C1", + "COc1ccc(C)cc1NC(=O)N1C[C@H]2CC(NC(=O)c3cccs3)[C@@H]1C2", + "CC1Oc2ccc(-c3csc(NC(=O)C4CCCCC4)n3)cc2N(C)C1=O", + "N#CC1(CCCN2C(=O)NC3(CCOc4ccccc43)C2=O)CCOCC1", + "COc1cc(C)c(C(C)NC(=O)c2ccc3[nH]c(=O)n(C)c3c2)cc1OC", + "O=C(Cn1nc2c(cc1=O)CCCCC2)N[C@@H](Cc1ccccc1)C(=O)O", + "CCOc1cn2c(cc1=O)C(=O)N(CCNC(=O)c1ccccc1C)CC2", + "COc1cc(S(=O)(=O)NC(C)c2ccc(-n3ccnc3)cc2)c(OC)cc1C", + "CCOc1ccc(NC(C)=O)cc1S(=O)(=O)NCCc1c[nH]c2ccccc12", + "CC(C)S(=O)(=O)c1ccc(CC(=O)NCc2ccc(-c3ccnn3C)o2)cc1", + "CN1C(=O)c2cc(S(=O)(=O)NC3CCCCCC3)ccc2Oc2cccnc21", + "COC(=O)c1cc(S(=O)(=O)N2CCCC2C(=O)Nc2ccc3c(c2)OCCO3)cn1C", + "Cc1cc2ncnc(N3CC4CN(Cc5ccccc5)CC4C3)c2[nH]1", + "Cc1cc(C(=O)N2CCC(c3nc(-c4ccccc4)n[nH]3)CC2)c(C)[nH]1", + "NC(Cc1[nH]nc2ccccc12)C(=O)NCc1cccc2c1CCCN2", + "Cc1ccc(C)c(Cn2nnc(C(=O)Nc3cccc(C)c3C)c2N)c1", + "c1ccc2[nH]c(N3CCC(COc4ccc(C5CC5)nn4)CC3)nc2c1", + "Cc1ccc(-c2nc3cnccn3c2NCCC(=O)NCC2CC2)cc1", + "CCC(C(=O)NCCNc1ccc(-n2cccc2)nn1)c1ccccc1", + "Cc1nc([C@H]2COC[C@H]2NCc2ccc(Oc3cccnc3)c(C)c2)n[nH]1", + "Cc1nn(C)c(C)c1-c1cc(C(=O)N2CCOC(c3ccccc3)C2)[nH]n1", + "Cc1cc(C2CCCN(C(=O)Cn3cc(C(N)=O)c4ccccc43)C2)n[nH]1", + "Cc1[nH]ncc1C1CCN(C(=O)Nc2ccc3ccc(=O)n(C)c3c2)CC1", + "Cn1nc(C(C)(C)C)cc1NC(=O)Nc1ccc(Oc2ccncc2)cc1", + "CCc1noc(C2(NC(=O)c3cc(-c4ccccc4)n[nH]3)CCCCC2)n1", + "CCN(CC)C(=O)N1CCc2nc3cc(-c4ccccc4)[nH]n3c(=O)c2C1", + "CN(C)C(=O)N1CCC(C(=O)Nc2ncc(Cc3ccc(C#N)cc3)s2)CC1", + "CC1CC(C)CC2(C1)NC(=O)N(CC(=O)Nc1ccc3nccnc3c1)C2=O", + "COc1ccc(CCNC(=O)[C@H](Cc2ccccc2)n2cnnn2)cc1OC", + "C=CS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)cc1", + "Cc1cc(-c2cccnc2)nn1CCNC(=O)c1ccc(S(=O)(=O)N(C)C)cc1", + "Cc1csc(NC(=O)CN2CCC3(CC2)NC(=O)N(Cc2ccccc2)C3=O)n1", + "CCn1cnc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(-c4ccno4)c3)CC2)c1", + "CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCNC3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O", + "CC(C)(C)c1csc(CNc2nc(-c3cccnc3)nc3c2CCC3)n1", + "Cc1nc(C2CCCN(c3nc(-c4cccnc4)nc4c3CCC4)C2)n[nH]1", + "Nc1nc(=O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2C=O", + "Nc1nc(=O)c2c([nH]1)NC[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2C=O", + "CC(=O)Nc1ccc(C(=O)CSc2ccc(C(C)(C)C)cc2)cc1", + "O=C(Cc1ccc(O)cc1)N1CCCC1CC(O)c1ccccc1", + "Cc1ccc(C(CC(=O)N2CCOCC2)c2ccccc2)c(O)c1", + "Cc1cc(C)c(-c2c(O)[nH]c3c(c2=O)C(=O)CC(C)(C)C3)c(C)c1", + "CC(C)Oc1ccc(C(=O)NCC2(O)Cc3ccccc3C2)cc1", + "CC1CN(CCOc2cccc(C(=O)O)c2)CC(c2ccccc2)O1", + "Cc1cc(C)cc(NC(=O)Cc2ccc(OC(C)(C)C(=O)O)cc2)c1", + "CCC(C(=O)NCCC(O)c1ccc2c(c1)OCO2)c1ccccc1", + "COC(=O)c1cccc(NC(=O)CCCOc2ccc(C)cc2C)c1", + "COc1cc(OC)cc(C(=O)NCC2(O)CCc3ccccc3C2)c1", + "COc1ccc(OC)c(C(C)NC(=O)CCc2ccc(C(=O)O)cc2)c1", + "COc1ccccc1Oc1ccc(S(=O)(=O)NC2(C(=O)O)CCCCC2)cc1", + "CCCc1cc(=O)oc2c(C)c(OCC(=O)N[C@@H](CCC(=O)O)C(=O)O)ccc12", + "CC1(C)OC2OC(C(=O)NNC(=O)COc3ccc(Cl)cc3Cl)C3OC(C)(C)OC3C2O1", + "CNC(=O)C1CCCN(C(=O)NC(C)c2ccc(Cl)c3ccccc23)C1", + "O=C(c1cc(S(=O)(=O)N2CCCC2Cc2ccccc2Cl)c[nH]1)N1CCCC1", + "CCCS(=O)(=O)N1CCCc2cc(NC(=O)NCc3ccc(Cl)cc3)ccc21", + "CC1=C(c2cccc(Cl)c2)S(=O)(=O)N=C1N1CCC(NC(=O)C2CCCO2)CC1", + "O=C(COc1ccc(Cl)cc1)NCCS(=O)(=O)N1CCN(c2ccccc2)CC1", + "COc1ccc(Cl)cc1NC(=O)N1CCC(N(c2ccncn2)C2CC2)CC1", + "CC(C)(O)C1CCC(NC(=O)c2cnc3cc(OC(F)F)ccc3c2)CC1", + "Cc1ccc(CN2CCNCC2)cc1NC(=O)CNc1ccc(F)c(F)c1", + "Cn1nc(-c2ccc(F)cc2F)cc1NC(=O)N1CCCC2(CCOCC2)C1", + "CC(C)(C)OC(=O)N1CCC(C(=O)NCC(=O)c2ccc(F)c(C(F)(F)F)c2)CC1", + "CCN(CC)CCN1C(=O)c2ccccc2NC1c1cccc(F)c1", + "Cc1ccccc1N1CCN(CCC(=O)Nc2ccc(F)cc2)CC1", + "O=C(Cc1cc(=O)nc(SCc2ccc(F)cc2)[nH]1)NCC1CCCCC1", + "CCCNC(=O)C(C)NC(=O)NCc1cccc(Oc2ccccc2F)c1", + "CCN(CC)S(=O)(=O)c1cc(C(=O)NC(C)C(=O)Nc2ccccc2)ccc1F", + "COC(=O)N1CCN(Cc2cccc(NC(=O)Nc3ccc(C)nc3)c2F)CC1", + "Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(=O)(O)O[C@@H]2C3O)c(=O)[nH]1", + "Cc1cc(C)cc(NC(=O)CCC(=O)Nc2cc(C)cc(C)c2)c1", + "Cc1cccc(NC(=O)CCCCC(=O)Nc2cccc(C)c2)c1", + "CC(C)(C)c1ccc(C(=O)NNC(=O)CCc2ccccc2)cc1", + "Cc1cc(C(C)(C)C)cc(C)c1S(=O)(=O)N1CC(=O)Nc2ccccc21", + "COc1ccc(NC(=O)C(CCSC)NC(=O)c2ccc(C)cc2)cc1", + "COc1ccc(C(O)CNC(=O)C2CCCN2C(=O)Cc2cccs2)cc1", + "CN(C)C(CNS(=O)(=O)c1cc(C(=O)O)cc2c1CCC2)c1ccccc1", + "COc1c(C)cc(S(=O)(=O)Nc2ccc(CC(=O)NC3CC3)cc2)cc1C", + "COc1ccc(NS(=O)(=O)c2c(C)cc(C)cc2C)cc1N1CCCC1=O", + "COc1ccc(CCC(=O)Nc2ccc(N3CCCCS3(=O)=O)cc2)cc1", + "CCOc1ccc(CC(=O)N2C[C@H]3C[C@@H]2CC3NS(=O)(=O)c2cccs2)cc1", + "COc1cc(C(=O)Nc2cccc(OCC(=O)N(C)C)c2)cc(OC)c1C", + "CC(C)(O)c1coc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)c1", + "CCOc1cccc(C(=O)Nc2ccc(S(=O)(=O)NCC3CCCO3)cc2)c1", + "COc1ccc(S(=O)(=O)Nc2ccc(C)c(N3CCCCC3=O)c2)c(OC)c1", + "COc1cc(C(=O)Nc2sc3c(c2C(N)=O)CCCCC3)cc(OC)c1OC", + "COc1ccc(CC(=O)Nc2cc(N3CCCS3(=O)=O)ccc2C)cc1OC", + "CCS(=O)(=O)N1CCCc2cc(NC(=O)COc3ccccc3OC)ccc21", + "CCOC(=O)N1CCC2(CC1)OC(=O)C(C)=C2C(=O)Nc1cccc(OC)c1", + "CC(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)C1c1ccc2c(c1)OCO2", + "CCOC(=O)c1c(OCc2ccccc2)c(=O)ccn1NC(=O)OC(C)(C)C", + "CC(C)Sc1nc(=O)c2c([nH]1)-c1ccccc1CC2C1CCCC1", + "Cc1ccc(C(=O)NCC2CC2)cc1NC(=O)c1cnn2c1CCCC2", + "O=C(NC1CCCN(C(=O)c2ccccc2)C1)c1n[nH]c2c1CCCC2", + "Cn1nc2c(c1CNC(=O)c1cccc(C(=O)NC3CC3)c1)CCCC2", + "COc1ccc2[nH]cc(CC(=O)N3CCCCC3c3ccnn3C)c2c1", + "O=C(Nc1cc2n(n1)CCC2)c1cccc(NC(=O)C2CCCCC2)c1", + "Cc1oc(-c2ccc(NC(=O)CC(C)(C)C)cc2)nc1Cn1cccn1", + "NS(=O)(=O)c1ccc(NC(=S)N2CCN(C/C=C/c3ccccc3)CC2)cc1", + "O=C1CCc2cc(CC(=O)N[C@@H]3CC(Cn4cccn4)C[C@H]3O)ccc2N1", + "CCc1cccc2c(CC(=O)N3C[C@@H](OC)C[C@@H]3c3nnc(C)o3)c[nH]c12", + "CC(C)(C)NC(=O)COc1ccc(CNc2ccc3[nH]c(=O)[nH]c3c2)cc1", + "CCc1cccc(C)c1NC(=O)Cn1c(=O)n(CC(C)C)c(=O)c2nscc21", + "Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)NCCc2csc(-c3cccs3)n2)CC1", + "CC(C)(C(=O)N1CCC(c2nc(-c3ccccc3)n[nH]2)CC1)c1cnc[nH]1", + "O=C(CCNc1cnc2cnccn12)NCCN1CCc2ccccc2C1", + "O=C(Nc1ccccc1N1CCCC1=O)NC1CCCN(c2ncccn2)C1", + "COc1ccc(Nc2ncnc3c2cnn3C)cc1NC(=O)C1CCCCC1", + "Cc1cc(NC(=O)Cn2nc3n(c2=O)CCCCC3)n(Cc2ccccc2)n1", + "Cc1cccc(C(=O)NC(c2nnc(SCC(=O)Nc3nccs3)n2C)C(C)C)c1", + "O=C(CN1CCC(Cn2ccnn2)CC1)NC(c1ccccc1)c1nccs1", + "C[C@@H]1C(=O)O[C@H]2[C@H](O)[C@@]34[C@H]5C[C@@H](C(C)(C)C)[C@]36[C@@H](OC(=O)[C@@H]6O)O[C@@]4(C(=O)O5)[C@@]12O", + "C[C@@H]1C(=O)O[C@H]2[C@H](O)C34[C@H]5C[C@@H](C(C)(C)C)C36[C@@H](OC(=O)[C@@H]6O)O[C@@]4(C(=O)O5)[C@@]12O", + "O=C1CCC=CC1(O)C(=O)OCc1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O", + "CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1Cc2cc3ccc(=O)oc3c(O)c2O1", + "CC1=CC(=O)[C@@H](O)[C@]2(C)[C@H]3[C@@]4(O)OC[C@@]35[C@@H](C[C@@H]12)OC(=O)[C@H](O)[C@@]5(O)[C@@]1(CO1)[C@H]4O", + "C[C@@H]1C(=O)O[C@H]2C[C@]34[C@@H]5OC(=O)[C@]3(O[C@@H]3OC(=O)[C@H](O)[C@@]34[C@H](C(C)(C)C)[C@H]5O)[C@]21O", + "C[C@@H]1C(=O)O[C@H]2[C@@H](O)[C@]34[C@@H]5OC(=O)[C@]3(O[C@@H]3OC(=O)[C@H](O)[C@@]34[C@H](C(C)(C)C)[C@H]5O)[C@@]12O", + "C[C@H]1C(=O)O[C@H]2[C@H](O)[C@]34C5OC(=O)[C@]3(O[C@@H]3OC(=O)[C@H](O)C34[C@H](C(C)(C)C)[C@H]5O)C12O", + "C[C@@H]1C(=O)O[C@H]2[C@H](O)[C@@]34[C@@H]5OC(=O)[C@@]3(O[C@@H]3OC(=O)[C@@H](O)[C@@]34[C@H](C(C)(C)C)[C@H]5O)[C@@]12O", + "CC(C)c1ccc2c(c1O)CC[C@H]1C3=C(CC[C@]21C)C(=O)OC3", + "Cc1cc(OCC(=O)O)cc(C)c1Cc1ccc(O)c(C(C)C)c1", + "COC(CCc1ccc(O)cc1)CC(=O)CCc1ccc(O)cc1", + "COC(CCC(=O)CCc1ccc(O)c(O)c1)Cc1ccc(O)c(O)c1", + "C=C1C(=O)O[C@@H]2C/C(C)=C\\C(=O)/C=C(\\C)[C@@H](OC(=O)/C(C)=C\\C)[C@H](O)[C@@H]12", + "COc1cc(CCC(=O)CCCCc2ccc(O)c(O)c2)cc(O)c1O", + "COc1cc([C@H]2c3cc(O)c(OC)cc3C[C@@H](CO)[C@@H]2CO)ccc1O", + "C=C1[C@@H](O)[C@]2(O)OC[C@]34[C@H]2[C@@]2(C)[C@H](O)C(=O)C=C(C)[C@@H]2C[C@H]3OC(=O)C[C@@H]14", + "C=C1C(=O)CC2OC2(C)CC2OC(=O)C(=C)C2C(O)C1OC(=O)/C(C)=C\\C", + "C=C1CC(=O)C2OC2(C)CC2OC(=O)C(=C)C2C(O)C1OC(=O)/C(C)=C\\C", + "COc1cc([C@H]2c3cc(O)c(OC)cc3C[C@@](O)(CO)[C@@H]2CO)ccc1O", + "C/C(=C\\C=C\\[C@@]1(C)OC(=O)[C@]23CC=C(C(=O)O)CC[C@]2(O)[C@H]1CC3)C(=O)O", + "CCO[C@@H](Cc1ccc(OCCc2ccc(OS(C)(=O)=O)cc2)cc1)C(=O)O", + "C=C1[C@@H](O)[C@]2(O)OC[C@]34[C@H]2[C@@]2(C)[C@H](O)C(=O)C=C(C)[C@@H]2C[C@H]3OC(=O)[C@H](O)[C@@]14O", + "C[C@@H]1C(=O)O[C@H]2C[C@@]34[C@H]5C[C@@H](C(C)(C)C)[C@]36[C@@H](OC(=O)[C@@H]6O)O[C@@]4(C(=O)O5)[C@]21O", + "COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2cc(C)c(C(C)=O)c(O)c12", + "COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(O)c(C(C)=O)c(C)cc2c1", + "CCCCn1ccc(N2CCC(c3ccccc3)CC2)c(Cl)c1=O", + "CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl", + "O=c1cc(N2CCN(c3cccc(Cl)c3)CC2)[nH]c(=O)n1C1CCCCC1", + "O=C(CC1(Cn2cnnn2)CCCCC1)NCCc1c[nH]c2ccc(Cl)cc12", + "CC(C)[C@H](CO)Nc1nc(Nc2ccc(C(=O)O)c(Cl)c2)c2ncn(C(C)C)c2n1", + "CCc1n[nH]c(C(=O)N2C[C@H](NC(=O)CCc3cn[nH]c3)[C@@H](c3cnn(C)c3)C2)c1Cl", + "O=C(O)c1ccc(C(=O)N2CCC(NC(=O)C3CCCCC3)CC2)c(F)c1", + "O=C(Nc1cccc(CCc2ccccn2)c1)NC1CCCCC1", + "O=C(Cc1c[nH]c2ccccc12)N1CC(N2CC3CCCC3C2)C1", + "Cn1nc(C2CC2)cc1CNC(=O)[C@@H]1CCCO[C@H]1c1ccccc1", + "CN1CCC(CNC(=O)CNC(=O)c2ccc3ccccc3c2)CC1", + "O=C(Nc1ccc2c(c1)C(=O)NCC2)NC1CC2CC1C1CCCC21", + "Cc1ccc(NC(=O)CCCCCC(=O)Nc2ccccc2N)cc1", + "Nc1ccccc1NC(=O)CCCCCCC(=O)Nc1ccccc1", + "Cc1ccc(C(=O)NCCCCCC(=O)Nc2ccccc2N)cc1", + "Cc1cc(C)cc(NC(=O)N2CCCC(COc3ccncc3)C2)c1", + "CCc1ccc(NC(=O)c2ccc(=O)n(CCN3CCCC3)c2)cc1", + "CCNC(=O)c1cc(NC(=O)N2CCCC2c2cccc(C)c2)c(C)s1", + "Cc1ccc(C)c(S(=O)(=O)NCC(=O)N2CCN(c3ccccc3)CC2)c1", + "CCC(CC)C(=O)Nc1nc(-c2ccc3c(c2)N(CC)C(=O)CO3)c(C)s1", + "O=C(NCc1ccccn1)C1CN(S(=O)(=O)c2cccs2)CC12CCCCC2", + "COc1ccc(CCS(=O)(=O)NCC(c2ccsc2)n2nc(C)cc2C)cc1", + "O=C(CCN1C(=O)NC2(CCCC2)C1=O)NCCc1ccc2c(c1)OCCO2", + "COc1cccc(CCC(=O)N2CCC(n3cc(C(=O)O)cn3)CC2)c1OC", + "CC(C)(O)CS(=O)(=O)Nc1ccc2c(c1)CCN(C(=O)COc1cccnc1)C2", + "Cc1oc(C)c(S(N)(=O)=O)c1C(=O)NCC(C(=O)N1CCOCC1)c1ccccc1", + "COc1cc2oc(=O)cc(C)c2cc1CCC(=O)N[C@@H](CCCNC(N)=O)C(=O)O", + "O=C(Nc1nc2c(s1)CN(Cc1ccccc1)CC2)C1CCCCC1", + "Cc1n[nH]c(C)c1C1CCCN1C(=O)NCCc1c[nH]c2ccccc12", + "Cc1c(C(=O)NC2CCN(C(=O)C3CC3)CC2C)cnn1-c1ccncc1", + "CCn1cnnc1C1CCN(C(=O)Cc2c[nH]c3ccc(OC)cc23)CC1", + "O=C(NC1CC1)C1CCCN1C(=O)NCc1cnn(Cc2ccccc2)c1", + "O=C(NCc1ccc(C(=O)N2CCCCC2)cc1)N1CCn2cncc2C1", + "O=c1ccc2cc(OCCCCc3nnnn3C3CCCCC3)ccc2[nH]1", + "O=S(=O)(c1cccs1)N1CCCC2(C1)Nc1cccnc1N=C2NC1CCCC1", + "CC1CCCN(C(=O)C(Cc2cn(-c3cncc(C(=O)O)c3)nn2)C2CC2)C1", + "CCn1nc(C)cc1C(=O)Nc1ccccc1C(=O)N1CCC(C(N)=O)CC1", + "O=C(Nc1ccc(C(=O)N2CCCCCC2)cc1)c1cn(C2CCOC2)nn1", + "Cc1n[nH]c(C)c1S(=O)(=O)N1CCN(C(=O)CC(c2ccsc2)n2cccc2)CC1", + "Cc1ccc2nc(NC(=O)C3CCN(S(=O)(=O)c4cn(C(C)C)cn4)CC3)sc2c1", + "Cn1c(=O)c2c(SCC(=O)NCc3ccco3)nc(CC(C)(C)C)nc2n(C)c1=O", + "CO/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(C)CS[C@H]12)c1csc(N)n1", + "CCc1ccc(NC(=O)N2CCN(c3cnn4c(CC)nnc4c3)CC2)cc1", + "Cc1cc(N2CCCC(NC(=O)c3cnc4c(cnn4C(C)C)c3)C2=O)n(C)n1", + "CC(C)CC(C(=O)O)N(Cc1ccccc1)Cc1ccccc1", + "COc1ccc(C2(C#N)CCC(C(=O)O)CC2)cc1OC1CCCC1", + "CCCCOC(=O)c1ccc(N2C(=O)C3CCC(C)CC3C2=O)cc1", + "COCCCN1C(=O)C(O)=C(C(=O)C2CC2)C1c1ccc(OC)c(OC)c1", + "CC(C)N1CC(NC(=O)C2CCCN(C(=O)c3ccc(Cl)cc3)C2)CC1=O", + "COC1CCCC1CNC(=O)C1CCN(c2ccc(C#N)cc2F)CC1", + "CS(=O)(=O)NCC1CCCCN1C(=O)C1CSC2(c3ccc(F)cc3)CCC(=O)N12", + "O=C(O)CC1(CNC(=O)CCc2c[nH]c3ccccc23)CCCCC1", + "COc1cccc2cc(C(=O)NCC3(N4CCOCC4)CCSCC3)oc12", + "CCCN1C(=O)C(C)(C)COc2ccc(NS(=O)(=O)c3ccc(CC)s3)cc21", + "Cc1ccc(C)c(S(=O)(=O)Nc2ccc(S(=O)(=O)NC3CCCCC3)cc2)c1", + "Cc1c(CC(=O)NCCCN2CCOCC2)c(=O)oc2c(C)c(O)ccc12", + "Cc1cccc(N2CC(C(=O)Nc3ccnn3C(C)(C)C)CC2=O)c1C", + "Cc1cc(C(=O)N2CC[C@](O)(c3ccccc3)[C@H](N3CCCC3)C2)n[nH]1", + "CC(C)c1cc(C(=O)Nc2ccc(NC(=O)CCN(C)C)cc2)cc(=O)[nH]1", + "Cn1c(=O)[nH]c2ccc(C(=O)NC3CCN(C(=O)C4CCCCC4)C3)cc21", + "O=C(NC1CC1)C1CCCN1C(=O)NCc1ccc(N2CCCC2=O)cc1", + "CNC(=O)C1CCCCN1C(=O)c1ccc2c(c1)[nH]c(=O)n2C1CCCC1", + "Cc1c(NC(=O)CNC(=O)C2CCCCC2)c(=O)n(-c2ccccc2)n1C", + "CCOc1ccccc1C(=O)N1CCCC1C(=O)Nc1cnn(CCOC)c1", + "CC[C@@H](C)[C@H](NC(=O)N1CCN(C(=O)c2cc3ccccc3[nH]2)CC1)C(=O)O", + "CCC(C)[C@H](NC(=O)N1CCN(C(=O)c2cc3ccccc3[nH]2)CC1)C(=O)O", + "COC(=O)[C@H](C)NC(=O)N1CCN(C(=O)CCc2c[nH]c3ccccc23)CC1", + "COC(=O)[C@H](CCSC)NC(=O)N1CCN(C(=O)c2c[nH]c3ccccc23)CC1", + "CC(C)c1ccc(-c2nc(CC(=O)N[C@H](CCCNC(N)=O)C(=O)O)cs2)cc1", + "CC1CCC(NC(=O)c2nnc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)o2)CC1", + "CCc1cc(=O)oc2cc(OC(C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)ccc12", + "CN1C(=O)C[C@H](C(=O)NCc2cccnc2N2CCOCC2)[C@H]1c1nccn1C", + "CCN(Cc1cc(Nc2nc(C)cn3c(-c4cn[nH]c4)cnc23)sn1)C(C)(C)CO", + "CC(=O)OC[C@@H](COC(=O)/C=C/c1ccc(O)cc1)OC1OC(CO)C(O)C(O)C1O", + "CC(=O)OC[C@@H](CO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)OC(=O)/C=C/c1ccc(O)cc1", + "COc1cc(CCC(O)CC(O)CCc2ccccc2)ccc1O", + "CC(C)(O)c1ccc2c(c1)C(=O)C[C@H]1[C@](C)(C(=O)O)CCC[C@]21C", + "C=C1C(=O)OC2/C=C(\\C)CC/C=C(\\C(=O)O)CC/C=C(\\C)CCC12", + "CC1CCC23COC(=O)C2=CC(O)CC3C1(C)CCc1ccoc1", + "CC(C)c1cc2c(c(O)c1O)[C@@]13CCCC(C)(C)[C@@H]1[C@H](OC3=O)[C@H]2O", + "CC(C)c1cc2c(c(O)c1O)C13CCCC(C)(C)C1C(OC3=O)C2O", + "CC1CCC23COC(=O)C2=CC(O)CC3C1(C)CCC1=CC(=O)OC1O", + "CC1CCC23COC(=O)C2=CC(O)CC3C1(C)CCC1=CC(O)OC1=O", + "COc1cc(CC(CO)c2cc(CCCO)cc(OC)c2O)ccc1O", + "COc1cc(C[C@@H](CO)[C@H](CO)Cc2ccc(O)c(OC)c2)ccc1O", + "C=C1C(=O)[C@@]23C(=O)O[C@H]4CCC(C)(C)[C@H]5[C@H](O)OC[C@@]45[C@@H]2CC[C@@H]1[C@H]3O", + "C=C1C(=O)O[C@@H]2[C@H]1CC(=O)[C@H](C)[C@@](O)(C(=O)/C=C/C)[C@H]2OC(=O)C(C)CC", + "CC1CC2OCC3(O)CCC(O)C(C14CC(c1ccoc1)OC4=O)C23CO", + "CC1=CC(=O)[C@@H](O)[C@]2(C)[C@H]3[C@@H](O)[C@H](O)[C@@]4(C)OC[C@@]35[C@@H](C[C@@H]12)OC(=O)[C@H](O)[C@]54O", + "CC1=CC(=O)[C@@H](O)[C@]2(C)[C@H]3[C@@]4(O)OC[C@@]35[C@@H](C[C@@H]12)OC(=O)[C@H](O)[C@@]5(O)[C@@H](C)[C@H]4O", + "C[C@]1(O)CCC[C@@H]1n1c(=O)c(C(F)F)cc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc21", + "C[C@@]1(O)CCC[C@H]1n1c(=O)c(C(F)F)cc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc21", + "CC1CCCN(CCCNC(=O)c2nc(CCS(=O)(=O)c3ccc(F)cc3)no2)C1", + "CCN(CC)CCCC(C)Nc1c(C#N)c(SC)nc2ccc(F)cc12", + "CN1CCC(C2CCN(C(=O)NCc3nc(-c4ccc(F)cc4)n[nH]3)C2)CC1", + "O=C1NCc2c(NC(=O)N3CCCC4(CCCCC4)CC3)cccc21", + "O=C(c1ccc(=O)[nH]c1)N1CCN(C(=O)C2CC2C2CCCCC2)CC1", + "O=C(NCC1CCCO1)c1cccc(NC(=S)NC(=O)C2CCCCC2)c1", + "CCC(=O)N1CCCCC1C(=O)NC1CC(=O)N(c2cccc(OC)c2)C1", + "CCCCNc1cc(C)nc2nc(-c3ccc(C(C)(C)C)cc3)nn12", + "CN(C(=O)N1CCC(c2nc(-c3ccccc3)n[nH]2)CC1)C1CCOCC1", + "CC(CC(=O)NCc1cccnc1-n1ccnc1)NC(=O)C1CCCCC1", + "O=C1CCc2cc(OCCCCc3nnnn3C3CCCCC3)ccc2N1", + "COCCn1c(N[C@@H](CO)c2ccc(OC)c(OC)c2)nc2c1c(=O)n(C)c(=O)n2C", + "N#C[C@@H](O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1", + "C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(C#N)c3ccc(O)cc3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O", + "C[C@]12CC[C@H]3[C@@H](CC[C@@]45O[C@@H]4C(O)=C(C#N)C[C@]35C)[C@@H]1CC[C@@H]2O", + "CC(C)(C)OC(=O)N1CCC2(CC1)CC(CC(=O)O)c1ccccc12", + "Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)NCC1CCC(F)(F)CC1", + "CC(=O)Nc1cc(C(=O)N2CCC(CCN3CCOCC3)CC2)ccc1F", + "CCc1ccc2[nH]c(C)c(CN3CCCCC3CC)c(=O)c2c1", + "CCc1cccc2c1OCCC2NC(=O)C1(NC(C)=O)CCCCC1", + "Cc1ccc(C(C)C)c(OCC(=O)N/N=C2\\CC(=O)CC(C)(C)C2)c1", + "CC1CC(NS(=O)(=O)c2cc3c4c(c2)CCN4C(=O)CC3)CC(C)(C)C1", + "CC(C)N(C)C(=O)C1CCN(C(=O)CCc2ccc(C(=O)O)cc2)CC1", + "Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)C12CCC(C)(C(=O)C1)C2(C)C", + "CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O", + "CC(C)C(C(=O)N1CCCC1C(=O)O)N(C)C(=O)C(O)Cc1ccccc1", + "CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC(C(=O)O)CC1", + "CC(C)(C)OC(=O)N1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)CC1", + "CCCCS(=O)(=O)Nc1ccc2c(c1)c1c(n2S(=O)(=O)CCCC)CCCC1=O", + "O=C(NCCc1c[nH]c2ccccc12)N1CCC[C@H]1CN1CCOCC1", + "CCn1ncc2cc(C(=O)NC3CCC4(CCOCC4)CC3)c(C)nc21", + "CCNC(=O)CCCC(=O)N1CCCC(c2nc3ccc(C)cc3[nH]2)C1", + "O=C(N/N=C/C1CCCCC1)c1ccc(C(=O)N/N=C/C2CCCCC2)o1", + "Cc1nc(-c2c(C)c(C)nn(C)c2=O)sc1C(=O)NCC(O)C1CCCCC1", + "COc1cc(C)ccc1C(=O)N1CCC2(NC(=O)CCNC(N)=O)CCCC12", + "CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)NO)CC(C)C", + "CC(C)C(=O)Nc1ccc(NC(=O)N2CCN(Cc3nccn3C)CC2)cc1", + "CN(C)c1ncn(-c2cccc(NC(=O)N3CCC(C4CCOCC4)C3)c2)n1", + "C[C@H]1Cc2c(C(=O)N3CCC(n4nnc5c4CCCC5)CC3)n[nH]c2[C@@H](C)O1", + "Cc1nc(NCCNC(=O)Nc2cccc(C)c2C)cc(N2CCOCC2)n1", + "CCS(=O)(=O)N1CCC(NC(=O)N2CCCC2c2nc(-c3ccccc3)n[nH]2)CC1", + "CC1=C[C@@H]2C(=O)[C@]3(C=C(C)[C@H](O)[C@@]3(O)[C@@H]1O)[C@H](C)C[C@@H]1[C@H]2C1(C)C", + "CCCCC1CCC(C(C)OC(=O)c2ccccc2C(=O)O)CC1", + "C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O", + "CC1CC(O)C2(C)C(C(=O)O)=CCCC2C1(C)CCc1ccoc1", + "C=CC1(C)C=C2C(=O)CC3C(C)(C)CCCC3(C(=O)O)C2(O)CC1", + "C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1/C=C/C1=CCOC1=O", + "CC(C)(O)c1ccc2c(c1)C(O)CC1C(C)(C(=O)O)CCCC21C", + "CC1CCC2(CO)C(C(=O)O)=CCCC2C1(C)CCc1ccoc1", + "CC(C)c1cc2c(cc1S(=O)(=O)O)[C@@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1CC2", + "C=C1CC[C@H]2[C@@](C)(CCC(O)[C@@]2(C)CO)[C@@H]1/C=C/C(=C\\C(=O)O)C(=O)O", + "C=CC1(C)CC(OC(=O)C(=C)C(O)CO)C(C(=C)C(=O)O)C(O)C1C(=C)CO", + "CC1=CC(=O)[C@@H](O)[C@@]2(C)C1C[C@H]1OC(=O)[C@H](O)[C@@]3(O)[C@@H](C)[C@@H](O)[C@H](O)C2[C@@]13C", + "O=C(Nc1cc(F)cc(N2CCOCC2)c1)N1CCC(C2CCCN2)CC1", + "COc1cc(C(=O)OCCCCN=C(N)N)cc(OC)c1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O", + "CN(CC12CC3CC(CC(C3)C1)C2)C(=O)c1cn[nH]c1C1CCOC1", + "CCCCN=C1SC(CC(=O)Nc2cccc(C)c2)C(=O)N1CCCC", + "CCCN(CCC)C(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)NC(=O)CO3)CC1", + "c1cc(CNC(c2ncc[nH]2)C2CCCCC2)cc(N2CCCC2)n1", + "CCCN1CCC(N2CCC[C@H]2c2nc(-c3ccccc3)n[nH]2)CC1", + "CCCc1cc(NC(=O)N2Cc3ccccc3N(C)CC2CC)n(C)n1", + "Cc1ccc(C(C)(C)C(=O)N2CCC(c3nc(N(C)C)n[nH]3)CC2)cc1", + "CC(C)(C)NC(=O)c1cccc(NC(=O)N2CCC(N3CCNC3=O)CC2)c1", + "COc1ccccc1N1CCN(CCCNc2cc(=O)n(C)c(=O)n2C)CC1", + "CCn1cnc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(C)c(N(C)C)c3)CC2)c1", + "CCCN1CCN(S(=O)(=O)c2cc(-c3[nH]ncc3C(=O)N3CCCC3)oc2C)CC1", + "CCCC(CCC)C(=O)Nc1c2c(nc3c1CCC3)CCCC2", + "CC(C)NC(=O)C1(c2ccc(NC(=O)C(C)C)cc2)CCCCC1", + "O=C(N[C@H]1COC[C@H]1NC(=O)C1CCC=CCC1)C1CCC=CCC1", + "COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NCCC(C)(C)C", + "CC(NC(=O)CC1CCCCC1)C(=O)NC1CCN(c2ccccn2)C1", + "CN(C(=O)C1CC2(CCC2)C1)C1CCCN(C(=O)Cc2ccn[nH]2)CC1", + "Cc1sc2nc(CSC(C)C(=O)NCCN3CCCC(C)C3)[nH]c(=O)c2c1C", + "O=C(Cn1nc2c(c1NC(=O)CC1CCCCC1)CSC2)NCC1CCCO1", + "Cc1cc(N2CCN(C(=O)c3cn[nH]c3C(C)(C)C)CC2)nc(C(C)C)n1", + "C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OCCc3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O", + "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O", + "C[C@@]12CC[C@@H]3[C@@](CC[C@H]4[C@@]3(C)CCC[C@@]4(C)C(=O)O)(CC1=O)C2", + "CC1=C(CC/C(C)=C/C(=O)O)[C@@]2(C)CCCC(C)(C)C2CC1=O", + "C=CC1(C)CC(O)C2(CCC3C(C)(C(=O)O)CCCC3(C)C2=O)C1", + "C=C1CCC2C(C)(C)CCC[C@]2(C)[C@H]1C/C=C(\\CO)C(=O)C(=O)O", + "CC1C2=CC(=O)OC2(O)CC2C1CCC1C(C)(C)CCC(O)C21C", + "CC12CC34CC(O)C5C(CO)(CO)CC(=O)CC5(C)C3CC1C2C4", + "C=C1CC[C@H]2[C@@H](/C=C(/C)C(=O)[C@@]3(O)C[C@H](C)[C@H](O)[C@@H]3[C@H]1O)C2(C)C", + "CCCN(CCC)C(=O)c1ccc(NC(=O)NC2CCCCC2)cc1", + "CCCCCCCCCCCCc1ccc(S(=O)(=O)Nc2nncs2)cc1", + "CCCCNC(=O)C1CCN(c2nc(NC(C)=O)c(C(=O)N3CCCC3)s2)CC1", + "CCCCC(F)(F)[C@@]1(O)CC[C@H]2[C@@H](CC(=O)[C@@H]2CCCCCCC(=O)O)O1", + "CCCCC(F)(F)C(=O)CC[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O", + "N[C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)O", + "CC(C)=CCC/C(=C/CC/C(C)=C/CC/C(C)=C/CO)C(=O)O", + "CC1=C(CCC(C)CC(=O)O)[C@@]2(C)CCCC(C)(C)C2CC1=O", + "CC1=CC(=O)C2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@H](C)CC(=O)O", + "CCCCCCCCCCCCCc1cccc(O)c1C(=O)O", + "C=C1CCC2C(C)(C(=O)O)CCCC2(C)C1CCC(C)CC(=O)O", + "CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\\CCCC(=O)O", + "C=C1CC[C@H]2[C@@](C)(CCC(O)[C@@]2(C)CO)[C@@H]1C/C=C(/C(=O)O)C(O)CO", + "CCCCc1ccc(NC(=S)NC2CC(C)(C)NC(C)(C)C2)cc1", + "CC(CCC1(C)C(C)CCC2(CO)C(CO)=CCCC21)CC(=O)O", + "C/C(=C/CO)CC[C@@H]1[C@@]2(C)CCC[C@](C)(C(=O)O)C2CC[C@@]1(C)O", + "CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1", + "C[C@@H](CC[C@@H]1[C@@]2(C)CCCC(C)(C)C2CC[C@@]1(C)O)CC(=O)O", + "CN[C@H]1C[C@@H](N)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H]3OC4(O[C@H]23)O[C@H]([C@@H](N)CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H]1O", + "CCCC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O", + "CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)CCCN=C(N)N", + "CC(C)CCC(O)CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O", + "O=C1OC2(c3ccccc31)c1cc(I)c(O)c(I)c1Oc1c2cc(I)c(O)c1I", + "O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)Nc1ccc(C(F)(F)F)cc1)c(O)c2O", + "O=C(O)c1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21", + "O=C(O)c1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21", + "O=C(Cn1cccc(-c2nc(-c3ccccc3Cl)no2)c1=O)c1ccc(F)cc1", + "Cn1ncc2c3[nH]n(-c4ccc(F)cc4)c(=O)c3c(-c3cccc(C(F)(F)F)c3)nc21", + "N#Cc1ccc(C(=O)Nc2ccc3c(c2)Cc2ccccc2-3)c(F)c1", + "O=C1Nc2ccccc2-c2nc3ccccc3c(=O)n2-c2c(O)cccc21", + "O=C(NC(=O)c1c(F)cccc1Cl)NC1c2ccccc2-c2ccccc21", + "O=C(Cn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2sccc21)c1ccc(F)cc1", + "COc1ccc(-c2noc(-c3ccc(NC(=O)c4cc(F)cc(F)c4)cc3O)n2)cn1", + "CC(OC(=O)c1ccc(Cc2c(O)c3ccccc3oc2=O)cc1)(C(F)(F)F)C(F)(F)F", + "N#Cc1c[nH]c2ccc(-c3ccc(-c4c(O)cccc4O)cc3)cc12", + "O=C(c1cnc(C(=O)c2c[nH]c3cc(O)ccc23)[nH]1)c1c[nH]c2ccccc12", + "N#Cc1ccc(NS(=O)(=O)c2cccc(-c3nc(-c4ccccc4)no3)c2)cc1", + "O=c1c(N=Nc2nccs2)c(-c2ccccc2)[nH]n1-c1nc(-c2ccccc2)cs1", + "O=C(O)Cc1ccc(Cc2cc(-c3cccc(Cl)c3)nc(C(F)(F)F)c2)cc1", + "CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)cc[n+]1[O-]", + "O=C1C(c2ccccc2)S/C(=N\\S(=O)(=O)c2ccc(Cl)cc2)N1c1ccccc1", + "Nc1c(S(=O)(=O)c2cccc(Cl)c2)c2nc3ccccc3nc2n1Cc1ccco1", + "Cc1c(C(=O)Nc2ccc(-n3cncn3)c(Cl)c2)nnn1-c1cccc2ncccc12", + "O=C(NCc1ccc(S(=O)(=O)c2cc(F)cc(F)c2)cc1)c1ccc2nccn2c1", + "O=S(=O)(NCc1ccc(F)cc1)c1ccccc1-c1nc(-c2ccc(F)cc2)no1", + "Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4cnc(C5CC5)nc4)cc23)c1F", + "N#Cc1ccc(C=Nc2ccccc2C(=O)Nc2ccccc2)cc1", + "Cc1ccccc1NC(=O)c1cc(C#N)c2c3ccccc3ccn12", + "O=C(O)c1ccc(-n2nc(-c3ccccc3O)nc2-c2ccccc2O)cc1", + "O=C(Nc1cccc(NC(=O)c2ccc3c(c2)OCO3)n1)c1ccc2c(c1)OCO2", + "c1ccc(-c2ccc(-n3nnnc3-c3c[nH]c4ccccc34)cc2)cc1", + "N#Cc1c(N)nc2c(C(N)=O)c(Nc3ccccc3)sc2c1-c1ccccc1", + "Cc1ccc(NC(=O)c2cccc3c2-c2ccccc2C3=O)cc1", + "COc1cccc2cc(C(=O)CC3(O)C(=O)N(C)c4ccc(Br)cc43)c(=O)oc12", + "O=C(COc1ccc(Cl)cc1Cl)Nc1ccc2c(c1)N(C(=O)c1ccco1)CC2", + "FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cc1", + "CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1", + "O=C(NCc1ccco1)c1ccc2c(c1)N(Cc1c(F)cccc1Cl)C(=O)CS2", + "CCOC(=O)c1c(Nc2ccccc2Cl)oc(/C=C2\\C=Nc3ncccc32)c1O", + "COCCn1c(NC(=O)c2ccccc2Cl)c(C#N)c2nc3ccccc3nc21", + "CNC(=O)c1cc(C(=O)c2ccc3nc(Nc4ccc(Cl)cc4)[nH]c3c2)ccn1", + "O=C(Nc1ccc(Cl)c(C(=O)O)c1)c1ccc(OCc2ccccc2)cc1", + "O=C(Nc1ccc(Cl)cc1C(O)c1ccccc1)c1ccc2c(c1)OCO2", + "O=C1CC(c2ccccc2)CC2=C1C(c1cc(F)cc(F)c1)n1ncnc1N2", + "O=C(Nc1ccc(N2CCN(c3ccccc3)C2=O)nc1)c1cc(F)cc(F)c1", + "COc1ccncc1C(=O)NC(=O)Nc1ccc(-c2ccccc2)c(C(F)(F)F)c1", + "CC1=C(C(=O)Nc2cc3cn[nH]c3cc2F)C(c2ccc(C(F)(F)F)cc2)CC(=O)N1", + "NC(=O)[C@](O)(CNc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F)C(F)(F)F", + "Fc1ccc(COc2cccc(-c3[nH]ncc3-c3ccncc3)c2)cc1", + "Cc1cc(-c2nc3ccccc3[nH]2)ccc1NC(=O)c1ccccc1F", + "O=C(CSc1ccc(F)cc1)Nc1ccccc1Cc1nc(-c2ccco2)no1", + "Cn1cc(OCc2ccc(F)cc2)c(=O)cc1C(=O)Nc1nc2ccccc2s1", + "C[C@H](Nc1ncnc2nc[nH]c12)c1cc2ccc(F)cc2nc1-c1ccccn1", + "C[C@H](Nc1ncnc2nc[nH]c12)c1nc2ccc(F)cc2c(=O)n1-c1ccccc1", + "O=C(NCc1cncc(-c2ccco2)c1)c1cccc2ccccc12", + "O=C(Cc1ccccc1)Nc1cccc(-c2nc3ccccc3o2)c1", + "CC1SC2(C(=O)Nc3ccccc32)N(c2ccc3ccccc3c2)C1=O", + "O=C(O)c1cccc(-c2ccc(-c3nc4sc5c(c4c(=O)[nH]3)CCCC5)o2)c1", + "O=C(Nc1ccc2c(O)cc(S(=O)(=O)O)cc2c1)Nc1ccc2c(O)cc(S(=O)(=O)O)cc2c1", + "O=C(c1ccc2[nH]c(=O)[nH]c2n1)N1Cc2ccccc2-c2ccccc2C1", + "N#Cc1cc2c(nc1SCC(=O)Nc1nc(-c3ccccc3)cs1)CCCC2=O", + "COc1ccc2cc(C#N)c(SCC(=O)Nc3nc4cc(C)ccc4s3)nc2c1", + "CN1C(=O)c2cccc3c(S(=O)(=O)Nc4cc(-c5ccccc5)[nH]n4)ccc1c23", + "O=C(Nc1cccc(Cn2nc3ccccn3c2=O)c1)c1ccc2cncn2c1", + "Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc3nsnc3c2)cc1", + "Cc1cc(=O)oc2c(C)c3oc(C(=O)c4ccccc4)c(C)c3cc12", + "O=C(NCC(c1ccc(Br)cc1)c1c[nH]c2ccccc12)c1ccco1", + "CCOc1cc(/C=N/NC(=O)c2ccc(Br)cc2)ccc1OC(=O)c1cccs1", + "Cc1nnc(SCC(=O)N/N=C/c2cn[nH]c2-c2ccc(Cl)c(Cl)c2)n1-c1ccccc1", + "O=C(NCc1cc2ccccc2[nH]1)c1ccc(COc2ccccc2Cl)o1", + "O=C(COCC(=O)Nc1ccc(Cl)cc1C(=O)O)Nc1cccc(-c2ccoc2)c1", + "O=C(c1cccc2[nH]ccc12)N1CCCC1c1nc(-c2cccc(Cl)c2)no1", + "Cc1nn(-c2ccccc2)cc1C1C=C(c2ccc(Cl)cc2)N=C2N=CNN21", + "O=C(O)CS(=O)(=O)c1ccc(OCc2cccc(-c3ccccc3Cl)c2)cc1", + "O=C(CC1Nc2cccc3cccc(c23)NC1=O)Nc1ccc(OC(F)F)cc1", + "COc1ccc(CN(c2cccc(F)n2)S(=O)(=O)c2cc3oc(=O)[nH]c3cc2F)c(OC)c1", + "CC(C)c1cc(=O)nc(-n2nc(-c3ccco3)cc2NC(=O)c2ccc(F)cc2F)[nH]1", + "CCc1nn2c(CNC(=O)c3ccc(C(F)(F)F)cc3)c(-c3ccccc3)nc2s1", + "Cc1cc(SCc2sc(-c3ccc(C(F)(F)F)c(F)c3)nc2C)ccc1OCC(=O)O", + "Cc1c(Cc2ccc3ccccc3n2)c2cc(F)ccc2n1CC(=O)O", + "O=C(NCC1CN(c2ccc(F)cc2)C(=O)O1)c1cccc2ccccc12", + "CC1(c2cccc(-c3noc(C4CC4c4ccc(F)cc4)n3)c2)NC(=O)NC1=O", + "O=C(Cn1cc(-c2ccc(F)cc2)cn1)NCc1cncc(-c2ccsc2)c1", + "O=C(c1ccco1)N1CCN(c2ncncc2-c2nc(-c3ccccc3F)no2)CC1", + "O=C(c1c[nH]c(=O)c2ccccc12)N1CCC2(C1)C(=O)Nc1ccccc12", + "O=C(NC(Cc1ccccc1)C(=O)O)c1ccc2nc(-n3cccc3)sc2c1", + "CN(C(=O)c1ccccc1[N+](=O)[O-])C(c1cccs1)c1c[nH]c2ccccc12", + "O=C1NCC(=O)N2[C@H](c3ccc4c(c3)OCO4)c3[nH]c4ccccc4c3C[C@H]12", + "NS(=O)(=O)c1ccc(CNC(=O)c2ccccc2-c2ncc(-c3ccccc3)o2)s1", + "CN1C(=O)c2cc(S(=O)(=O)Nc3ccc4c(c3)OCCO4)ccc2Oc2cccnc21", + "c1ccc(Cn2c3ccccc3n3c(Nc4ccccc4)nnc23)cc1", + "O=C1Nc2cc3[nH]nc(-c4ccncc4)c3cc2CN1Cc1ccccc1", + "O=C(O)Cn1cnc2c(NC(=O)OC(c3ccccc3)c3ccccc3)ncnc21", + "Cc1c(C(=O)Nc2cccc(C(=O)Nc3ccncc3)c2)cnn1-c1ccc(=O)[nH]n1", + "O=C(NCC(O)(c1ccsc1)c1cccs1)c1cccc2ccccc12", + "C/C(=C\\C(=O)Nc1ccccc1C(=O)O)c1ccc2ccccc2c1", + "O=C1CC(c2ccccc2)Cc2[nH]c(=O)c(-c3ccccc3)c(O)c21", + "CN(C(=O)c1ccccc1-c1ccccc1C(=O)O)c1ccccc1", + "Cc1ccc(Oc2ccc(NC(=O)c3ccccc3C(=O)O)cc2)cc1", + "COc1cc(OC)cc(C(=O)Nc2ccc3c(c2)oc2ccccc23)c1", + "Cc1ccc(C(O)=C2C(=O)C(=O)N(Cc3ccco3)C2c2cccs2)cc1", + "Cc1ccc(C(=O)Nc2cccc(C(=O)OCC(=O)c3cccs3)c2)cc1", + "O=C(Cn1ccc2c(Br)cccc21)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O", + "N#Cc1c(NC(=S)NC(=O)c2ccc(Cn3cc(Br)cn3)cc2)sc2c1CCCC2", + "Cn1c(=O)c(-c2nc3ccc(N4CCOCC4)cc3[nH]2)c(Cl)c2cc(Cl)ccc21", + "CSc1ncc(Cl)c(C(=O)NC(Cc2ccccc2)C(=O)Nc2ccc(Cl)cc2)n1", + "COCC(C)OC(=O)c1c(N)n(-c2cc(Cl)cc(Cl)c2)c2nc3ccccc3nc12", + "O=C(Cn1nc(N2CCOCC2)c2ccccc2c1=O)Nc1ccc(Cl)cc1C(F)(F)F", + "CCn1c(CO)nn(-c2cc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc3c(F)cccc3Cl)cc2F)c1=O", + "O=S(=O)(Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CCC2)c1ccccc1Cl", + "CSc1ncc(Cl)c(C(=O)NC(Cc2ccccc2)C(=O)Nc2ccc(F)cc2)n1", + "NC(=O)c1nc(-c2c(F)cccc2Cl)oc1Nc1ccc(C(=O)N2CCOCC2)cc1", + "Cn1nccc1Nc1nccc(-c2ccn([C@H](CO)c3ccc(Cl)c(F)c3)c(=O)c2)n1", + "COc1ccc(-c2cn3c(CC(=O)Nc4ccc(OC)c(Cl)c4)csc3n2)cc1", + "Cc1sc(NC(=O)COc2ccc(Cl)cc2)nc1-c1ccc2c(c1)NC(=O)C(C)O2", + "CC(C)n1c(=O)[nH]c2cc(-c3noc(CN4C(=O)COc5ccc(Cl)cc54)n3)ccc21", + "O=C(Cc1ccc(Cl)cc1)NC(c1ccccc1)c1ccccc1", + "O=C(O)C(Cc1ccccc1)NS(=O)(=O)c1ccc(Oc2ccccc2Cl)cc1", + "COc1ccc2c(c1)c(CC(=O)OCC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1", + "COc1ccc(CN(c2cccc(F)n2)S(=O)(=O)c2cc3cn[nH]c3cc2F)c(OC)c1", + "O=C(c1cc(=O)c2ccccc2[nH]1)N1CCN(c2cccc(C(F)(F)F)c2)CC1", + "O=C(Nc1cccc(C(F)(F)F)c1)Nc1cc(S(=O)(=O)NC2CC2)ccc1-c1ccsc1", + "O=C(NCc1c(F)cc(F)cc1F)c1cn2c(c(O)c1=O)C(=O)N1[C@H]3CC[C@H](C3)O[C@@H]1C2", + "O=C(Nc1cccc(Nc2nccc(Nc3cccc(C(F)(F)F)c3)n2)c1)C1CC1", + "Cc1ccc2nc(C3CCCN3C(=O)c3cn(-c4ccc(C(F)(F)F)cn4)nn3)[nH]c2c1", + "Cc1cc(SCc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O", + "CC(=O)N1Cc2cc(S(C)(=O)=O)ccc2[C@@H]1C(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1", + "Cc1ccnc(Oc2ccc(NC(=O)C3CC3c3ccc(F)cc3)cc2)n1", + "Cn1nc(-c2ccc(F)cc2)cc1C(=O)NCC(O)c1ccc(-c2cccs2)s1", + "O=C(Cn1ccc2ccc(F)cc21)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O", + "O=C(Cn1nc(-c2ccccc2F)ccc1=O)N[C@@H](Cc1ccccc1)C(=O)O", + "Cc1c(C(=O)NC(CO)c2ccc(F)cc2)nnn1-c1cccc2cnccc12", + "Cc1cccc(OCc2ccc(C(=O)Nc3ccc(F)cc3)cc2)c1", + "O=C(OCCO)c1ccc(NS(=O)(=O)c2cccc(-c3cc(F)ccc3O)c2)cc1O", + "O=C(NCC(c1ccccc1)c1c[nH]c2ccccc12)c1ccco1", + "CN1C(=O)CCc2cc(NC(=O)c3cccc4ccccc34)ccc21", + "Cc1cccc(O)c1NC(=O)c1cncc(-c2ccc3c(c2)CCO3)c1", + "O=C(O)c1ccccc1N/N=C/c1ccccc1OCc1ccccc1", + "CC(=O)Nc1cccc(OC(=O)N(c2ccccc2)c2ccccc2)c1", + "O=C(O)Cn1c(SCCOc2cccc3ccccc23)nc2ccccc21", + "CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C(=O)c3ccccc3)cc2)cc1", + "COc1ccc(CN(C2=NS(=O)(=O)c3ccccc32)c2ccc(O)cc2)cc1", + "O=C(NCC(c1ccccc1)c1c[nH]c2ccccc12)c1cccs1", + "Cc1ccc2nc(C)c(C(=O)N/N=C/c3c[nH]c4ccccc34)cc2c1", + "O=C(NCc1ccccc1)Nc1c(-c2ccccc2)nc2ccccn12", + "O=C(Cc1nnc(-c2ccc3ncccc3c2)o1)NCCc1ccccc1", + "Cc1cccc(C(=O)Nc2ccc(C(=O)N/N=C/c3cccnc3)cc2)c1", + "O=C(Cn1cnc2ccccc2c1=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O", + "O=C(CCc1nc(-c2cccc3[nH]ccc23)no1)N[C@H](C(=O)O)c1ccccc1", + "O=C(CCc1nc(-c2ccc3cc[nH]c3c2)no1)N[C@H](C(=O)O)c1ccccc1", + "O=C(O)[C@H]1O[C@@H](Oc2cc(O)c3c(=O)cc(-c4ccccc4)oc3c2)[C@H](O)[C@@H](O)[C@@H]1O", + "O=C(O)[C@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc(=O)c3c(O)c2O)[C@H](O)[C@@H](O)[C@@H]1O", + "O=C(O)[C@H]1O[C@@H](Oc2cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@@H](O)[C@@H]1O", + "O=C(O)c1cc(O)c2c(c1)C(=O)c1cccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1C2=O", + "O=C(O)[C@H]1O[C@@H](Oc2cc(-c3cc(=O)c4c(O)cc(O)cc4o3)ccc2O)[C@H](O)[C@@H](O)[C@@H]1O", + "O=C(O)[C@H]1O[C@@H](Oc2cc3oc(-c4ccc(O)cc4)cc(=O)c3c(O)c2O)[C@H](O)[C@@H](O)[C@@H]1O", + "O=C(O)[C@H]1O[C@@H](Oc2cc(O)c3c(=O)cc(-c4ccc(O)c(O)c4)oc3c2)[C@H](O)[C@@H](O)[C@@H]1O", + "O=C(O)[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@@H]1O", + "O=C(O)[C@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@@H]1O", + "O=C(O)C1=C[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)C1", + "O=C(O)C1=C[C@@H](O)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)C1", + "O=C(O)[C@H]1O[C@@H](Oc2c(O)cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc23)[C@H](O)[C@@H](O)[C@@H]1O", + "COc1c(CC=C(C)C)c(O)cc2oc(=O)c3c4ccc(O)cc4oc3c12", + "COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O", + "O=C(c1c[nH]c2ccc(Br)cc12)[C@@H]1CCCN1C(=O)OCc1ccccc1", + "O=C(c1c[nH]c2ccc(Br)cc12)C1CCCN1C(=O)OCc1ccccc1", + "CC(NC(=O)CSc1nnc(-c2cc3cc(Br)ccc3o2)n1C)c1ccccc1", + "NC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccccc12", + "O=C(NCc1nn(C2CCCC2)c(=O)c2ccccc12)c1c(F)cccc1Cl", + "COc1ccc(Nc2c(C(=O)N3CCSCC3)cnc3ccc(F)cc23)cc1Cl", + "CS(=O)(=O)c1cc(F)cc2c3c(n(Cc4ccc(Cl)cc4)c12)[C@@H](CC(=O)O)CC3", + "CS(=O)(=O)c1cc(F)cc2c3c(n(Cc4ccc(Cl)cc4)c12)C(CC(=O)O)CC3", + "Cc1cc(S(=O)(=O)C(CNC(=O)Cc2ccc(Cl)cc2)c2ccco2)ccc1F", + "Cc1ccc(NC(=O)c2ccco2)cc1NC(=O)COc1ccc(Cl)cc1C", + "COc1cccc(/C=N/NS(=O)(=O)c2ccccc2)c1OCc1cccc(Cl)c1", + "COc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3)c2)cc1", + "COc1cc2nccc(Oc3ccc(NC(=O)NC4CC4)c(Cl)c3)c2cc1C(N)=O", + "O=C(c1cc(-c2ccc(Cl)cc2)n[nH]1)N1CCCC(c2nnc3ccccn23)C1", + "CCn1cc(Cl)c(C(=O)N2CCc3c(nc4cc(-c5ccccc5)[nH]n4c3=O)C2)n1", + "O=C(c1cnc2ccc(F)cc2c1Nc1cccc(F)c1)N1CCCCC1", + "CN(Cc1cc2ccccc2[nH]1)C(=O)C1CC(=O)N(c2c(F)cccc2F)C1", + "O=C(Nc1ccc2c(c1)N(C(=O)C1CC1)CCC2)c1ccc(C(F)(F)F)cc1", + "COc1cc(C(=O)Nc2cc(OC(F)(F)F)ccc2-n2cncn2)ccc1OCC1CC1", + "Cc1cc(CSc2ccccc2C(=O)NCCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])on1", + "Cc1cc(F)ccc1S(=O)(=O)Nc1ccc2c(c1)N(C(=O)c1cccs1)CCC2", + "O=C(Cc1ccc(F)cc1)Nc1ccc2c(c1)N(S(=O)(=O)c1cccs1)CCC2", + "Nc1cc(F)ccc1NC(=O)/C=C/c1cnn(C/C=C/c2ccccc2)c1", + "Cc1nn(Cc2ccc(F)cc2)c2sc(C(=O)NCCc3ccc(=O)[nH]c3)cc12", + "Cc1nc2c(NCc3cccc(S(C)(=O)=O)c3)nccn2c1-c1ccc(O)c(F)c1", + "CC1(c2ccc(S(C)(=O)=O)cc2)NC(=O)N(Cc2ccn(-c3ccccc3F)n2)C1=O", + "O=C(CCNc1c(-c2ccc(F)cc2)nc2cnccn12)NCc1ccccn1", + "OCCNc1nc(NCc2ccc3c(c2)OCO3)nc2c1cnn2-c1ccc(F)cc1", + "c1ccc(Nc2nc3ccccc3n2CCOc2ccccc2)cc1", + "C/C(=N\\NC(=O)C(c1ccccc1)c1ccccc1)c1ccccn1", + "Cc1cc(NC(=O)Nc2ccccc2)ccc1NC(=O)c1ccccc1", + "O=C(c1ccc(-c2ccccc2)cc1)N1CC(c2nc(C3CC3)no2)C1", + "CC(=O)N1CCc2cc(NC(=O)Nc3cccc4ccccc34)ccc21", + "CC(NC(=O)c1ccccc1NC(=O)c1cccnc1)c1ccccc1", + "CN(C(=O)c1cccc(NC(=O)Nc2ccccc2)c1)c1ccccc1", + "Cn1cc(CCNC(=O)c2cc(=O)[nH]c3ccccc23)c2ccccc21", + "Cc1cc(C)c(-c2c(O)c3cnn(-c4ccccc4)c3[nH]c2=O)c(C)c1", + "COc1ccc(-c2csc3nc(CNc4ccccc4C)[nH]c(=O)c23)cc1", + "CC(C)NC(=O)Cn1cc(C(=O)c2cc3cccnc3s2)c2ccccc21", + "O=C(Nc1nc(CC(=O)N2CCCc3ccccc32)cs1)c1ccccc1", + "CCc1ccc(S(=O)(=O)Nc2cc(-c3cccs3)nn2-c2ccccc2)cc1", + "CC(C)N1C(=O)c2cccnc2Sc2cc(NC(=O)Cc3ccsc3)ccc21", + "COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccccc12", + "Cc1cc(C(=O)O)ccc1-c1ccc(/C=N/NC(=S)NCc2ccccc2)o1", + "O=C(Cn1nc(-c2ccccc2)ccc1=O)N[C@@H](Cc1ccccc1)C(=O)O", + "O=C(CN1Cc2ccccc2C1=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O", + "O=C(CCn1c(=O)sc2ccccc21)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O", + "O=C(N[C@H](Cc1ccccc1)C(=O)Nc1nccs1)C1COc2ccccc2O1", + "Cc1ccc(-c2noc(-c3cccc(S(=O)(=O)NCc4ccc(C)o4)c3)n2)cc1", + "COc1ccc(OC)c(NS(=O)(=O)c2ccc3c(c2)C(=O)N(C)c2ncccc2O3)c1", + "O=C(Nc1ccc(Cn2ccnc2)cc1)c1cccc(Cn2ccnc2)c1", + "Cc1ccc(NC(=O)Nc2c(-c3ccncc3)nc3ccccn23)cc1C", + "C[C@@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)n1nnc2ccccc2c1=O", + "Cc1cc(C)nc(NS(=O)(=O)c2ccc(Nc3nc(-c4c(C)nc5sccn45)cs3)cc2)n1", + "O=c1c(-c2ccccc2)c(O)c2c(n1-c1ccccc1)CCCC2", + "Cc1ccc(C(=O)Nc2cccc(C(O)c3ccccc3)c2)cc1", + "CCOC(=O)c1ccc(NC(=O)Cc2ccc3ccccc3c2)cc1", + "O=C(Cc1cc(=O)oc2cc(O)ccc12)N[C@H](CSCc1ccccc1)C(=O)O", + "COc1ccccc1Oc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)cc1", + "COc1ccccc1Oc1ccc(S(=O)(=O)NCc2ccc(C(=O)O)cc2)cc1", + "COc1ccccc1C(O)(C(=O)NNc1cccc(Br)n1)c1ccccc1OC", + "COc1cc(C2NC(=S)NC(c3ccccc3)=C2C(C)=O)cc(Br)c1OCC(N)=O", + "COc1ccc(CCC(=O)Nc2c3c(nn2-c2ccc(Cl)cc2)CSC3)cc1", + "Cc1[nH]nc(-c2ccc(Cl)cc2)c1CC(=O)N[C@@H](Cc1ccccc1)C(=O)O", + "COc1ccc(CCN2CC3=C(C2=O)C(c2ccccc2Cl)NC(=O)N3)cc1", + "O=C(NCC1CCCN(C(=O)c2n[nH]c3ccccc3c2=O)C1)c1ccncc1Cl", + "NC(=O)C1CCN(C(c2cccc(Cl)c2)c2sc3nc(-c4ccco4)nn3c2O)CC1", + "CN1CC[C@@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@@H]1CO", + "COc1ccc(S(=O)(=O)C(CNC(=O)COc2ccc(Cl)cc2)c2ccco2)cc1", + "O=C(Cn1c(=O)nc(NC2CCCC2)c2ccccc21)Nc1cc(F)cc(F)c1", + "CCN1C(=O)C(CC(=O)Nc2cccc(C)c2)SC1=Nc1cccc(C(F)(F)F)c1", + "COc1cc2c(cc1OC)CN(C(=O)CSc1nc(C)cc(C(F)(F)F)c1C#N)CC2", + "CCOc1ccc(-c2ccc(=O)n(CCNS(=O)(=O)c3ccccc3C(F)(F)F)n2)cc1", + "CC(C)c1cc(=O)nc(-n2nc(C3CC3)cc2NC(=O)c2ccccc2C(F)(F)F)[nH]1", + "Cc1nn(CC(=O)NC2CCOc3ccc(F)cc32)cc1-c1ccccc1", + "COc1cc2c(cc1F)CCC2NC(=O)Cn1c(C)nc2ccccc2c1=O", + "CCCOc1cn(-c2ccc(F)cc2)nc1C(=O)Nc1cccc(C(C)=O)c1", + "O=C(Nc1ccc2[nH]c(=O)oc2c1)C(=O)N1CCC(Cc2ccc(F)cc2)CC1", + "CN1CCOc2ccc(NC(=O)C3CC(=O)N(c4ccc(F)cc4)C3)cc2C1=O", + "CCOc1ccc2ccccc2c1C(=O)Nc1cc2c(cc1F)N(C)S(=O)(=O)N2C", + "COc1cc2nc(NC(=O)CN3C(=O)NC(C)(c4ccc(F)cc4)C3=O)[nH]c2cc1OC", + "N#Cc1ccc(C(=O)NCCN2CCN(c3nc4ccc(F)cc4s3)CC2)cc1", + "C[C@H](Nc1cc(-c2cnn(C)c2)cc(Nc2cnccn2)n1)c1ccc(F)cc1", + "COc1ccc(S(=O)(=O)C(CNC(=O)COc2ccccc2F)c2cccs2)cc1", + "Cc1cc(O)c(-c2ccc([C@@H](C)CN)cc2)c2c1[nH]c(=O)c1sccc12", + "Cc1ccc(C(O)(C(=O)N/N=C/c2ccco2)c2ccc(C)cc2)cc1", + "CCC(C(=O)Nc1ccccc1NC(=O)c1ccco1)c1ccccc1", + "C/C(=N\\NC(=O)C(O)(c1ccccc1)c1ccccc1)c1ccc(C)o1", + "COC(=O)c1ccc2[nH]c3c(c2c1)CCN(C(=O)Cc1ccccc1)C3", + "CCOc1cccc(/C=N/NC(=O)COc2ccc3ccccc3c2)c1", + "COc1ccc(OCC(=O)Nc2ccc(SCc3cccnc3)cc2)cc1", + "Cc1ccccc1C(=O)Nc1sc2c(c1C(=O)NCc1ccco1)CCC2", + "O=C(Cc1ccc2c(c1)CCO2)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O", + "CC(=O)c1cn(CC(=O)N[C@@H](Cc2ccccc2)C(=O)O)c2ccccc12", + "COc1ccc(CC(=O)Nc2cccc(C(=O)NCc3ccco3)c2)cc1", + "Cc1ccc(OCC(=O)Nc2ccc(NC(=O)c3ccco3)c(C)c2)cc1", + "COc1ccc(-c2nc(NC(=O)CSc3ccccc3)sc2CCC(=O)O)cc1", + "CCc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccc2n1Cc1ccccc1", + "CC1=C(C(=O)OCCc2ccccc2)C(c2ccc3c(c2)OCO3)NC(=O)N1", + "CCN(C(=S)NC(=O)Cc1cccc2ccccc12)c1ccccc1", + "c1ccc2c(CCNc3ccc(Nc4ccncc4)cc3)c[nH]c2c1", + "Cc1cnn(-c2ccccc2)c1C(=O)NCCc1c[nH]c2ccccc12", + "Cn1cc(C(=O)N2CCCC2c2nc3ccccc3[nH]2)c2ccccc21", + "Cn1nccc1-c1ccc(CCNC(=O)c2cc3ccccc3[nH]2)cc1", + "CCc1cccc(C)c1Nc1c(-c2ccccc2O)nc2cnccn12", + "CC(C)CC(NC(=O)c1cc2ccccc2c(=O)s1)c1nnc2ccccn12", + "O=C(CCC1Cc2ccccc2NC1=O)Nc1c(-c2ccccc2)[nH][nH]c1=O", + "Nc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1", + "O=C(c1ccc2c(c1)OCO2)N1CCN(c2cc(-c3ccccc3)[nH]n2)CC1", + "O=C1COc2ccc(C(=O)N3CCCCC3c3nc4ccccc4[nH]3)cc2N1", + "Cc1nc(NS(=O)(=O)c2ccccc2)sc1C(=O)NCCc1c[nH]c2ccccc12", + "Cc1ccc(S(=O)(=O)NC(C)c2nc(-c3ccc(-c4csc(C)n4)cc3)no2)cc1", + "COc1ccccc1NC(=O)Cc1noc([C@@H]2Cc3ccccc3N2C(C)=O)n1", + "CC(=O)Nc1cccc(-c2nc(-c3ccc4c(c3)oc(=O)n4C(C)C)no2)c1C", + "CN1C(=O)COc2cc(NC(=O)CCCc3nc(=O)c4ccccc4[nH]3)ccc21", + "O=C(NC1CCCc2c1[nH]c1ccccc21)[C@H](c1ccccc1)n1cnnn1", + "O=C1COCC(CC2CN(C(=O)c3cccc(-n4cnnn4)c3)c3ccccc32)N1", + "O=c1c(-c2ccc(O)c(O)c2)coc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12", + "O=c1cc(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12", + "Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1C2=O", + "O=c1cc(-c2ccc(O)cc2)oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12", + "O=c1c(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)coc2cc(O)cc(O)c12", + "C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O", + "O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12", + "O=c1cc(-c2ccccc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c(O)c12", + "C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O", + "O=c1cc(-c2ccc(O)cc2)oc2cc(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12", + "O=c1cc(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)oc2cc(O)cc(O)c12", + "O=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12", + "Cc1cc(O)c2c(c1)C(=O)c1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c1C2=O", + "Cc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O", + "O=C1c2cc(CO)cc(O)c2C(=O)c2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cccc21", + "COc1c2c(c(O)c3c(=O)c4c(OC)c(OS(=O)(=O)O)ccc4oc13)C1CCCC(C)(O2)O1", + "O=c1c(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12", + "O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12", + "O=C1C[C@@H](c2ccc(O)c(O)c2)Oc2cc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c21", + "O=c1c(O)c(-c2ccc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)oc2cc(O)cc(O)c12", + "O=c1c(O)c(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c2)oc2cc(O)cc(O)c12", + "C[C@@H]1O[C@@H](Oc2c(-c3cc(O)c(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O", + "O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c(O)c12", + "O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12", + "O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c(O)c12", + "O=c1c(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12", + "COc1c(O)cc2c(c1O)[C@@H]1O[C@H](COC(=O)c3cc(O)c(O)c(O)c3)[C@@H](O)[C@H](O)[C@H]1OC2=O", + "O=c1c(O)c(-c2ccc(O)c(O)c2)oc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12", + "O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12", + "COc1cc([C@@H]2c3cc4c(cc3[C@H](O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O", + "COc1cc([C@@H]2c3cc4c(cc3[C@@H](O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O", + "COc1cc(C2c3cc4c(cc3C(O)C3COC(=O)C23)OCO4)cc(OC)c1O", + "COc1cc(C2c3cc4c(c(O)c3CC3COC(=O)C32)OCO4)cc(OC)c1O", + "Cc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(c1)C(=O)c1cccc(O)c1C2=O", + "O=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12", + "O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12", + "Cc1cc(O)c2c(c1)C(=O)c1cccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1C2=O", + "Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)c1cc(Cc2ccccc2)[nH]n1", + "CC(NC(=O)CSc1nnc(CC(=O)Nc2ccc(Cl)c(Cl)c2)n1C)c1ccccc1", + "O=C(O)CCC1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1", + "O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN(Cc2ccc(Cl)cc2)C1", + "CC(C)C(=O)Nc1nc2n(n1)C(c1ccc(F)cc1)CC(c1ccc(Cl)cc1)N2", + "COc1cc(Cl)ccc1C(=O)N1C[C@H]2CC(NC(=O)c3ccccc3)[C@@H]1C2", + "COc1ccc(-c2nc(C)c(CCNC(=O)c3cccc(Cl)c3)s2)cc1OC", + "COc1ccc2c(c1)C1(CCN(C(=O)Cc3ccc(OC)c(Cl)c3)C1)C(=O)N2", + "Cc1cc(OCC(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)cc(C)c1Cl", + "O=C(CS(=O)(=O)c1cn(Cc2ccc(Cl)cc2)c2ccccc12)N1CCOCC1", + "CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(Cl)c4[C@@H](O)[C@H]3C[C@@H]12", + "Cc1cc2cc(CNC(=O)NC3CC(=O)N(c4ccc(Cl)cc4)C3)ccc2[nH]1", + "COc1ccc(CC(=O)N/N=C/c2c(C)nn(-c3ccccc3)c2Cl)cc1OC", + "CCOc1cccc(NC(=O)C2CC(=O)N=C(N/N=C(\\C)c3ccc(Cl)cc3)S2)c1", + "COc1ccc(-c2ccc(=O)n(CCNC(=O)Nc3ccccc3Cl)n2)cc1OC", + "COc1ccc2cc(/C=N/NC(=O)CN(c3cccc(C)c3)S(C)(=O)=O)c(Cl)nc2c1", + "Fc1cc(F)c2c(c1)C[C@@H](n1c(CCNCc3ccccc3)c[nH]c1=S)CO2", + "O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)(C2CCCCN2)C1", + "O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1", + "O=C(CN1CCC(c2nc3ccccc3[nH]2)CC1)Nc1ccccc1C(F)(F)F", + "Cc1nnc2ccc(N3CC4CN(C(=O)Cc5cccc(C(F)(F)F)c5)CC4C3)nn12", + "O=C(Cc1cccc(C(=O)O)c1)NC1CCN(C(=O)c2ccccc2F)CC1", + "CC1Oc2c(cccc2C(=O)NC2(c3ccc(F)cc3)CCOCC2)NC1=O", + "O=C(NCCc1c[nH]c2ccccc12)NC1CC(=O)N(c2ccc(F)cc2)C1", + "O=C(Nc1cccc(F)c1)C1CCN(C(=O)Cn2c(=O)[nH]c3ccccc32)CC1", + "CN(C)S(=O)(=O)c1ccc(C(=O)NCCOc2ccc(-c3ccc(F)cc3)nn2)cc1", + "CN1CCN(c2ccc3nc(-c4c(N)c5c(F)cccc5[nH]c4=O)[nH]c3c2)CC1", + "CCn1c(CN(c2ccc(F)cc2)S(C)(=O)=O)nnc1SCc1nnc(-c2ccccc2)o1", + "Cc1nc(N(C)C2CN(c3ccc(-c4ccc(F)cc4)nn3)C2)c2cnn(C)c2n1", + "Cc1ccc(C(C)NC(=O)c2ccc(-c3cccnc3)nc2)c(C)c1", + "CCCc1ccc(C(=O)NCc2cccnc2-c2ccncc2)cc1", + "Cc1ccc2nc(C(=O)N3CCCC3)cc(Nc3ccccc3)c2c1", + "Cn1nc2c(c1NC(=O)c1ccc(Cc3ccccc3)cc1)CCC2", + "O=C(NCc1cccc2cc[nH]c12)N1CCC2(C1)OCc1ccccc12", + "Cc1ccccc1C1NC(=O)NC2=C1C(=O)N(CCc1ccccc1)C2", + "CC(=O)Nc1cc(C(=O)NC(C)c2ccccc2)c2ccc(C)nc2c1", + "CCOc1ccc(C(=O)Nc2cccc(-c3cnc4n3CCC4)c2)cc1", + "Cc1ccc(C(=O)NCCCNC(=O)c2cccc3ccccc23)cn1", + "CC(Oc1ccccc1)C(=O)Nc1cccc(-c2cnc3n2CCC3)c1", + "N[C@@H]1CCCN(c2c(/C=C3\\SC(=O)NC3=O)cccc2-c2ccccc2)C1", + "CC1=C(C(=O)Nc2cccc(C)n2)C(c2ccsc2)C2=C(CCCC2=O)N1", + "CC1(C)C=CN2C(=O)C3=CCCN3C(=O)[C@@H]2C[C@@]12Nc1ccccc1C2=O", + "CC(C)C[C@H](NC(=O)c1cc(-c2ccccn2)nc2ccccc12)C(=O)O", + "COc1ccc(C2CCCN2C(=O)Cn2c(=O)[nH]c3ccccc3c2=O)cc1", + "COc1cccc(C2(NC(=O)CCn3c(=O)[nH]c(=O)c4ccccc43)CC2)c1", + "C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCO)cc23)c1", + "COc1ccccc1OCC(=O)Nc1c(C#N)c(C)c(C)n1Cc1ccco1", + "CCCCC(=O)Nc1ccc(SCc2nnc(-c3ccc4c(c3)OCO4)o2)cc1", + "O=C(Cc1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCOCC1", + "CCCN1C(=O)c2cc(S(=O)(=O)NCCc3cccs3)ccc2Oc2cccnc21", + "COc1ccc(-c2c(C)noc2NC(C)=O)cc1S(=O)(=O)N1CCc2ccccc21", + "CCS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3c(OC)cccc3OC)cc2)nn1", + "O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O", + "COc1cc(NC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c(C(=O)O)cc1OC", + "Cc1nn(C(C)c2ccccc2)c2c1C(c1ccccc1)SCC(=O)N2", + "CCC(C(=O)Nc1cccc(-c2cn3c(n2)SCC3)c1)c1ccccc1", + "Cc1cccc(-c2[nH]c(C(C)(C)C)nc2-c2ccc3nccnc3c2)n1", + "CCc1ccc(Nc2ncnc3c2cnn3Cc2ccc(C)cc2)cc1", + "O=C(CCC1Cc2ccccc2NC1=O)NCc1ccc(-n2ccnc2)nc1", + "OC1CCC(Oc2cccc3cnc(Nc4ccc5nc[nH]c5c4)nc23)CC1", + "Cc1c(NC(=O)c2ccc(-n3cnnc3)cc2)cccc1C(=O)N1CCOCC1", + "O=C(c1cc2nc(-c3ccccc3)cc(=O)n2[nH]1)N1CCN(C(=O)C2CC2)CC1", + "Cc1cc(C(=O)NCCc2c[nH]c3ccccc23)c2c(=O)n(C)c(=O)n(C)c2n1", + "O=C(CCc1c[nH]c2ccccc12)N1CCN(S(=O)(=O)c2cccc3nonc23)CC1", + "CCc1nnc2sc(-c3ccc(NC(=O)c4cc(OC)c(OC)c(OC)c4)cc3)nn12", + "COc1cc(C(=O)Nc2ccc(-c3nn4c(C)nnc4s3)cc2C)cc(OC)c1OC", + "CC(=O)CSc1nnc(-c2sc3nc(C)cc(C)c3c2N)n1Cc1ccccc1", + "Cn1c(C(=O)NCCNC(=O)c2c(-n3cnnn3)sc3c2CCC3)cc2ccccc21", + "Cc1ccsc1C(O)CNC(=O)C(c1ccccc1)c1ccccc1", + "Cc1ccc(O)c(C(CC(=O)NCc2ccco2)c2ccccc2)c1", + "CC1(C)C(=O)C(C)(C)c2cc(C(=O)Nc3ccc(C(=O)O)cc3)ccc21", + "Cc1cc2occ(CC(=O)NC(Cc3ccccc3)C(=O)O)c2cc1C", + "COc1ccc(-c2ccc(S(=O)(=O)N3CC(S(=O)(=O)Cc4ccco4)C3)cc2)cc1", + "CC(C)Nc1cc(-c2c[nH]c(C(=O)N[C@H](CO)c3cccc(Cl)c3)c2)c(Cl)cn1", + "CCN(CC)c1ccc(/C=N/NC(=O)c2nonc2N)c(OCc2ccc(Cl)cc2Cl)c1", + "COCCOC(=O)N1CCN(S(=O)(=O)c2cc(F)c(Oc3ccc(Cl)cc3)c(F)c2)C(C(=O)NO)C1", + "O=C(NCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1)c1ccc(F)cc1", + "CC(C)(C)c1ccc(Cn2nc(-c3ccc(Cl)cc3)cc2C(=O)NO)cc1", + "O=C(NCCn1cc(-c2ccco2)cn1)C1(c2ccc(Cl)cc2)CCCC1", + "O=S(=O)(NCC1CCCN(c2nccs2)C1)c1cccc(-c2ccc(Cl)cc2)c1", + "O=C(NCCc1c[nH]c2ccccc12)c1ccc(Cl)c(N2CCCCS2(=O)=O)c1", + "CC(Oc1ccccc1Cl)C(=O)Nc1ccc2onc(CN3CCOCC3)c2c1", + "COCCCN1C(=O)C(CC(=O)Nc2ccc(Cl)cc2)S/C1=N\\S(=O)(=O)c1ccccc1", + "Cc1cc(NC(=O)C2(c3ccc(Cl)cc3)CCCC2)n(-c2nc(=O)cc(C)[nH]2)n1", + "O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@H]1CCN(Cc2ccccc2)C1", + "O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN(Cc2ccccc2)C1", + "CCOc1ccc(N2CC(CNC(=O)Nc3ccc(C(F)(F)F)cc3)CC2=O)cc1", + "O=C(c1ccc(C(F)(F)F)s1)N1CCC2(C1)Nc1cccnc1N=C2NC1CCCC1", + "CN1CCC(c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)CC1", + "NC(=O)C1CCN(c2ccccc2NC(=O)C2Cc3cc(F)ccc3O2)CC1", + "CCn1c(=O)c2ccccc2n(CC(=O)NC(C)c2cc(F)ccc2OC)c1=O", + "CC1(C)Oc2ccc(NC(=O)C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2O1", + "NC(=O)C1(CNC(=O)c2cccc(NC(=O)c3ccc(F)cc3)c2)CCOCC1", + "Cc1ccc(NC(=O)C2CCCN2S(=O)(=O)c2cc3c(cc2C)NC(=O)CO3)cc1F", + "O=C(CCc1cncnc1)N1CCCCC1c1ncc(-c2cccc(F)c2)[nH]1", + "CCc1nc2sc(C(c3ccco3)N3CCN(c4ccccc4F)CC3)c(O)n2n1", + "O=C(CSc1cc(N2CCN(c3ccccc3F)CC2)ncn1)NCc1cccs1", + "O=C(NC1CCC12CCOCC2)c1cccc(Oc2ccc(F)cc2)c1", + "CCc1nc2ccccc2c(C(=O)Nc2c(C)cccc2C)c1C", + "CC1(OCC(=O)Nc2c(-c3ccccc3)[nH]c3ccccc23)CCC1", + "N#CCc1ccc(OCc2cccc(NC(=O)C3CCCC3)c2)cc1", + "CC(C)(C)c1ccc(OCC(=O)Nc2cccc3ncccc23)cc1", + "Cc1ccc(C(C)C)c(OCC(=O)Nc2cccc3ncccc23)c1", + "NC(=O)c1ccccc1CCC(=O)N1Cc2ccc(O)cc2C2(CC2)C1", + "CCc1cccc2c1c(O)c(C(=O)N(CC)c1ccccc1)c(=O)n2C", + "CCOC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1ccc(C)cc1", + "O=C(COc1ccccc1)Nc1ccc2c(c1)N(C(=O)C1CC1)CCC2", + "CSCC[C@H](NC(=O)Cn1c(-c2ccccc2)cc2ccccc21)C(=O)O", + "CSCC[C@H](NC(=O)c1ccc2ccn(Cc3ccccc3)c2c1)C(=O)O", + "O=C(C(c1ccccc1)n1sc2ccccc2c1=O)N1C[C@H](CO)[C@@H](CO)C1", + "COc1ccc(OC)c(S(=O)(=O)Nc2cccc(CCc3ccccn3)c2)c1", + "CN(CC1CCCO1)S(=O)(=O)c1ccc(C(=O)Nc2ccc3sccc3c2)cc1", + "O=C(NCCc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cc2ccccc2s1", + "COc1ccccc1CN(CC1CCCO1)C(=O)c1cccc2[nH]c(=O)oc12", + "CCOc1ccc2ccccc2c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O", + "CCOC(=O)c1ccccc1NS(=O)(=O)c1cc2c3c(c1)CCC(=O)N3CCC2", + "Cc1ccc(CC(NC(=O)c2n[nH]c3c2CCC3)c2ccccn2)cc1", + "CC(C)c1ccc(/C=N/NC(=O)c2cccc(Cn3cccn3)c2)cc1", + "CC(CCc1ccccc1)N1CC(O)=C(c2nc3ccccc3[nH]2)C1=N", + "CC(C)n1cnc2cc(CNC(=O)Cc3c[nH]c4ccccc34)ccc21", + "Cn1cc(C(=O)NCC2(C(O)c3ccccc3)CC2)c(-c2cccnc2)n1", + "Cc1cc(C)cc(C(=O)NCC(=O)NCc2ccccc2-n2ccnc2)c1", + "Cn1c(=O)ccc2ccc(NC(=O)NCCN3CCc4ccccc43)cc21", + "COc1cc(-c2cn[nH]c2)ccc1C(=O)Nc1ccc2c(c1)CCNCC2", + "Cc1noc2nc(C(C)C)cc(C(=O)NCCc3c[nH]c4ccccc34)c12", + "Nn1c(COc2ccccc2)nnc1SCC(=O)c1ccc2c(c1)CCCC2", + "O=C(Cn1c(=O)[nH]c2ccccc21)N1CCCN(C(=O)c2ccccc2)CC1", + "CCOc1ncc(C)c2c1[C@H](c1ccc(C#N)cc1OC)C(C(N)=O)=C(C)N2", + "O=C(N[C@H](CO)Cc1ccccc1)C1CC(=O)N(c2n[nH]c3ccccc23)C1", + "CCOC(=O)CCC(=O)Nc1ccc(-c2nnc(N(C)c3ccccc3)s2)cc1", + "CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)c1ccccc1", + "O=C(Nc1cccc(C(=O)N2CCN(c3ccccn3)CC2)c1)C1=CSCCO1", + "Cc1cc(C)n(C(CNS(=O)(=O)c2ccc(-c3coc(C)n3)cc2)c2cccs2)n1", + "CCC(C)C(NC(=O)c1ccc2c(c1)OCO2)C(=O)Nc1nc2ccccc2[nH]1", + "CSCC[C@@H](NC(=O)C1COc2ccccc2O1)C(=O)Nc1nc2ccccc2[nH]1", + "CC(C)(C)S(=O)(=O)c1cc2c(Nc3ccc4scnc4c3)ncnc2cc1OCCO", + "COc1cccc2c(Nc3ccc(S(N)(=O)=O)cc3)cc(C(=O)N3CCSCC3)nc12", + "Cc1nc(COc2ccc(C(=O)Nc3ccc(S(=O)(=O)N(C)C4CC4)cc3)cc2)no1", + "CCOC(=O)c1ccc(NC(=O)CSc2c(C)cnc3c2c(=O)n(C)c(=O)n3C)cc1", + "Cc1nc(=O)c2cc(CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)ccc2[nH]1", + "CN1CC[C@@H](NC(=O)Nc2ccc(C#N)cc2)C[C@@H]1c1nc2ccccc2[nH]1", + "Nc1ncc(-c2cccc(N3CCNCC3)c2)cc1C(=O)Nc1ccncc1", + "O=C(NCc1nnnn1-c1ccccc1)C1CCCCN1C(=O)c1ccccc1", + "O=C(NCc1ccc(-n2ccnc2)nc1)Nc1ccc(CN2CCCC2=O)cc1", + "CC(C)C(NC(=O)c1cccs1)c1nnc(SCC(=O)Nc2nc3ccccc3s2)n1C", + "COc1cccc2cc(-c3nc(C4CCC(C(=O)O)CC4)n4ncnc(N)c34)[nH]c12", + "Cc1ccc(N2CCN(C(=O)CCC(=O)Nc3ccc4[nH]c(=O)[nH]c4n3)CC2=O)cc1", + "O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c21", + "C[C@@H]1O[C@@H](O[C@H]2C(=O)c3c(O)cc(O)cc3O[C@@H]2c2ccc(O)cc2)[C@H](O)[C@H](O)[C@H]1O", + "O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c21", + "O=C1CC(c2ccc(O)cc2)Oc2cc(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c21", + "O=C1CC(c2ccc(O)cc2)Oc2cc(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c21", + "O=C(/C=C/c1ccc(O)c(O)c1)OC[C@H]1O[C@@H](Oc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O", + "O=C1C=CC(O)(/C=C/C(=O)OC[C@H]2O[C@@H](Oc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)C=C1", + "O=C(/C=C/c1ccc(O)c(O)c1)c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1O", + "C[C@@H]1O[C@@H](O[C@@H]2C(=O)c3c(O)cc(O)cc3O[C@@H]2c2ccc(O)cc2)[C@H](O)[C@H](O)[C@H]1O", + "C[C@@H]1O[C@@H](O[C@H]2C(=O)c3c(O)cc(O)cc3O[C@@H]2c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O", + "O=C(/C=C/c1ccc(O)c(O)c1)c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c1O", + "C[C@@H]1O[C@@H](Oc2cc(O)c3c(c2)O[C@H](c2ccc(O)c(O)c2)[C@@H](O)C3=O)[C@H](O)[C@H](O)[C@H]1O", + "O=C1c2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)cc2OC1(O)Cc1ccc(O)cc1", + "O=C1CC(c2ccc(O)c(O)c2)Oc2cc(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c21", + "O=C1c2c(O)cc(OC3OC(CO)C(O)C(O)C3O)cc2OC(c2ccc(O)cc2)C1O", + "O=C1C[C@@H](c2ccc(O)c(O)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c21", + "O=C1c2c(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2O[C@H](c2ccc(O)cc2)[C@H]1O", + "C[C@@H]1O[C@@H](O[C@@H]2C(=O)c3c(O)cc(O)cc3O[C@H]2c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O", + "O=C1C[C@@H](c2ccc(O)c(O)c2)Oc2c1ccc(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c2O", + "CC1OC(OC2C(=O)c3c(O)cc(O)cc3OC2c2ccc(O)c(O)c2)C(O)C(O)C1O", + "C[C@@H]1O[C@@H](O[C@H]2C(=O)c3c(O)cc(O)cc3O[C@H]2c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O", + "O=C1c2c(cc(O)c(C3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2O)O[C@H](c2ccc(O)c(O)c2)[C@H]1O", + "O=C1c2c(O)cc(O)cc2O[C@H](c2ccc(O)c(O)c2)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O", + "COc1cc(C(=O)O)ccc1O[C@@H]1O[C@H](COC(=O)c2ccc(O)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O", + "O=C1c2c(O)cc(O)cc2O[C@@H](c2ccc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)[C@@H]1O", + "O=C1C[C@@H](c2cc(O)c(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)Oc2cc(O)cc(O)c21", + "O=C1c2c(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2O[C@H](c2ccc(O)c(O)c2)[C@H]1O", + "COc1cc(O)c(CC=C(C)C)c2c1C(=O)C[C@@H](c1ccc(O)cc1)O2", + "COc1c(/C=C/C(=O)c2ccc(O)c(CC=C(C)C)c2)ccc(O)c1O", + "COc1cc(O)c(CC=C(C)C)c(O)c1C(=O)/C=C/c1ccc(O)cc1", + "COc1ccc(C2CC(=O)c3c(cc(O)c(CC=C(C)C)c3O)O2)cc1", + "COc1cc2oc(-c3ccc(O)cc3O)cc2c(OC)c1CC=C(C)C", + "COc1cc(O)c(CC=C(C)C)c2c1C(=O)CC(c1ccc(O)cc1)O2", + "COc1cc(O)c(CC=C(C)C)c(O)c1C(=O)C=Cc1ccc(O)cc1", + "COc1cc(/C=C/C(=O)CC(=O)CCc2ccc(O)c(OC)c2)ccc1O", + "CCOc1cc2c(C(=O)O)cc3ccc(OC)c(OCC)c3c2cc1OC", + "COc1cc(C2CC(=O)c3c(cc(O)c(CC=C(C)C)c3O)O2)ccc1O", + "COc1cc(C2CC(=O)c3c(O)cc(O)cc3O2)cc(CC=C(C)C)c1O", + "COc1cc(/C=C/C(O)=C/C(=O)CCc2ccc(O)c(OC)c2)ccc1O", + "O=C1C[C@@H](c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)Oc2cc(O)ccc21", + "O=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1c(O)cc(O)cc1/C=C/c1ccccc1", + "COc1cc(C2c3cc4c(c(O)c3CC(CO)C2C(=O)O)OCO4)cc(OC)c1O", + "O=C1CC(c2ccc(O)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc21", + "O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc21", + "O=C(/C=C/c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1)c1ccc(O)cc1O", + "O=C1C[C@@H](c2ccccc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c21", + "O=C(/C=C/c1ccc(O)cc1)c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1O", + "COC(=O)N1CCc2ccc(Br)cc2C1C(=O)Nc1c(C)cc(C)cc1C", + "CCN1CCN(c2ncc(-c3cc(=O)nc(Nc4cc(Cl)cc(Cl)c4)[nH]3)c(C)n2)CC1", + "CCCC(=O)OCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc(Cl)c1Cl", + "O=C1CCCc2cc(C(=O)N(CCCO)Cc3cccc(Cl)c3)ccc2N1", + "CCCN1C(=O)C(C)(C)COc2ccc(NC(=O)c3ccc(Cl)cc3)cc21", + "Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)OC(C)(C)C)C(=O)N2", + "COC(=O)C(Cc1ccccc1)NC(=O)c1cnc(OC2CCOCC2)c(Cl)c1", + "CCCN1CCc2[nH]c(SCc3nc(-c4cccc(Cl)c4)oc3C)nc(=O)c2C1", + "O=c1c2ccccc2c(CNS(=O)(=O)c2cccc(Cl)c2)nn1CCN1CCCC1", + "CCCc1cnc2c(c1SCC(=O)NCc1ccccc1Cl)c(=O)n(C)c(=O)n2C", + "Cc1nn(-c2nc(=O)c(C)c(C)[nH]2)c(C)c1CCC(=O)NCc1c(F)cccc1F", + "CCOc1ccccc1NC(=O)N1CCN(Cc2nnnn2-c2ccc(F)c(F)c2)CC1", + "O=C(NC1CCN(c2cc3c(nn2)CCCC3)CC1)c1cccc(C(F)(F)F)c1", + "COc1cccc(NC(=O)N2CCC3CN(c4ccc(C(F)(F)F)cn4)CC32)c1OC", + "OC1CCC(Nc2ncc3nc(Nc4c(F)cc(F)cc4F)n([C@H]4CCOC4)c3n2)CC1", + "CCO[C@H](COc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)O)c(C)c1", + "CC(CCc1ccccc1)NC(=O)C(C)Sc1n[nH]c(-c2ccccc2F)n1", + "Cc1cc(C)n(-c2cc(N3CC(C(=O)NCCc4ccc(F)cc4)C3)ncn2)n1", + "Cn1c(=O)[nH]c(=O)c2[nH]c(CCC(=O)N3CCC(C(=O)Nc4cccc(F)c4)CC3)nc21", + "CCOc1cccc(F)c1C#Cc1cn([C@@H]2O[C@H](CNS(N)(=O)=O)[C@@H](O)[C@H]2O)c2ncnc(N)c12", + "CCc1ccc(NC(=O)N2CCCC2C(C#N)c2ccccc2)cc1", + "Cc1ccc(C(=O)N2CCCC(c3nc4ccccc4[nH]3)C2)cc1C", + "Cc1cc(NC(=O)C(c2ccccc2)c2ccccc2)n(C(C)C)n1", + "COCCNC(=O)CSc1nc(-c2ccc(C)cc2)[nH]c1-c1ccccc1", + "Cc1ccc(NC(=O)C2C3NC(=S)N(C)C2(C)Oc2ccccc23)c(C)c1", + "CCN1C(=O)c2cccnc2Sc2cc(NC(=O)C3CCCCC3)ccc21", + "COC(=O)c1cc(CN[C@@H](C)c2ncc(-c3ccccc3)[nH]2)ccc1OC", + "CC(=O)c1ccc(S(=O)(=O)NCCn2nc(C)c(-c3ccccc3)c2C)cc1", + "CC(C)c1csc(NC(=O)c2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)n1", + "Cc1ccc(Nc2nc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)cs2)cc1C", + "CC1=C(c2ccccc2)S(=O)(=O)N=C1N1CCCN(C(=O)Cc2cccs2)CC1", + "CCOc1ccc(NC(=O)C2=NN(c3ccccc3)C(=O)CC2)cc1OCC", + "COc1ccc(C2C(C(=O)NCc3ccncc3)OCC(=O)N2C2CC2)cc1", + "COC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(C(C)C)nc2onc(C)c12", + "COc1ccc(OC2CCN(C(=O)Nc3nc4c(OC)cccc4s3)CC2)cc1", + "CN(C)S(=O)(=O)c1ccc(C(=O)Nc2ccc3c(c2)N(C(=O)C2CC2)CC3)cc1", + "CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccc(C)o1", + "CCCCOc1ccccc1C(=O)Nc1nonc1-c1ccc(OC)c(OC)c1", + "COc1ccc2c(c1)C1(CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)C1)C(=O)N2C", + "COc1ccc(-c2c(C)noc2NC(C)=O)cc1S(=O)(=O)N(C)c1ccc(C)cc1", + "Cc1oc(=O)oc1COC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1(C)C", + "CC(C)(C)S(=O)(=O)c1cc2c(Nc3ccc4scnc4c3)ncnc2cc1OCCOP(=O)(O)O", + "CC(C)CC(NC(=O)Cc1c[nH]c2ccccc12)c1nnc2ccccn12", + "O=C(c1cncs1)N1CCC(Cc2cn(CCc3ccccc3)nn2)(C(=O)O)CC1", + "Cc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3cnn(-c4ccccc4)c3)C2)nc1", + "CCC(CO)NS(=O)(=O)c1cc(-c2nnc3c4ccccc4c(C)nn23)ccc1C", + "O=C(c1ccc(NC2=NC3CS(=O)(=O)CC3S2)cc1)N1CCN(c2ccccn2)CC1", + "Cc1noc(C)c1-c1ccc(-c2cc(C(N)=O)c(NC(N)=O)s2)c(O[C@H]2CCNC2)c1", + "CCC(CC)C(c1ccc(Nc2nc3ccccc3s2)cc1)n1cncn1", + "CCc1nc(C#N)c(N2CCN(c3cc(Nc4ccc(C)cc4)ncn3)CC2)o1", + "CN1CCN(S(=O)(=O)c2ccc(-c3cnc(N)c(C(=O)Nc4cccnc4)n3)cc2)CC1", + "Cc1cccc(-c2nc3sc(N4CCCCC4)nn3c2NC(=O)c2ccnn2C)c1", + "O=C1c2ccccc2C(O)(Cc2ccccc2)N1C1CCCCC1", + "O=C(CCC1CCCC1)Nc1ccc(C(=O)c2ccccc2)cc1", + "COc1cccc(C2(NC(=O)C3CCCc4c(O)cccc43)CC2)c1", + "CCCCCc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1", + "COc1c(O)cc2c(c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2", + "Cc1coc2c1c(C)cc1oc(=O)c(CC(=O)NC3(C)CCS(=O)(=O)C3)c(C)c12", + "C/C=C/C=C/C(O)=C1\\C(O)=C(C)C(=O)[C@@]2(C)OC(=O)[C@@](C)(NC(=O)/C=C/C(=O)O)[C@@H]12", + "CCCCNC(=O)c1c(C)c2c(=O)n(CC(=O)Nc3ccc(Br)cc3)ncn2c1C", + "C[C@@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)COc1ccc(Cl)cc1NC(N)=O", + "CCC1CC(C(=O)Nc2ccc(C)c(S(=O)(=O)Nc3ccc(Cl)cc3)c2)CC(=O)N1", + "CCN(CC)S(=O)(=O)c1ccc(C(=O)NC2CC(=O)N(c3ccc(Cl)cc3)C2)cc1", + "CC(C)CNC(=O)c1ccc(NC(=O)c2cnc3c(cnn3C(C)C)c2)cc1Cl", + "COc1cc(NC(=O)C2CCCN(c3nnc4ccc(Cl)cn34)C2)cc(OC)c1OC", + "CC(C)(O)CNc1ncc(-c2ccnc(Nc3ccnc(Cl)c3)n2)c(CC2CC2)n1", + "CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2=CN1", + "CC(NC(=O)N1CCC(c2ccc(O)cc2)CC1)c1cccc(OC(F)F)c1", + "Cn1c(CNC(=O)C2CCC2)nc2c1CN(C(=O)Nc1ccc(C(F)(F)F)cc1)CC2", + "Cc1[nH]nc(C(F)(F)F)c1Cc1sc2c(c1C(=O)N1C[C@](C)(O)CO1)c(=O)n(C)c(=O)n2C(C)C", + "CNc1nc(C)nc(N[C@H]2CCC[C@@H](C(=O)NCc3ccc(C#N)cc3C(F)(F)F)C2)n1", + "CCc1cnccc1CNC(=O)C1CC(O)CN1C(=O)Cc1ccccc1F", + "CC(C)(C)c1ccc(NC(=O)NCC2CN(c3ccc(F)cc3)C(=O)O2)cc1", + "COc1ccc(CNC(=O)N2C[C@@H]3CN(S(=O)(=O)c4cccc(F)c4)C[C@H](C2)O3)cc1", + "CC(C)c1noc(C2CCN(c3ncnc(Nc4ccc(S(C)(=O)=O)cc4F)c3[N+](=O)[O-])CC2)n1", + "CC(C)C/C(=N\\NC(=O)C1CC1c1ccccc1)c1ccccc1", + "COc1cc(C)c(C(=O)O[C@H]2[C@@H](OC(C)=O)[C@H](n3ccc(=O)[nH]c3=O)O[C@@H]2CO)c(OC)c1", + "CC(C)Oc1cccc(CN(C)C(=O)Cc2c[nH]c3ccccc23)c1", + "Cc1[nH]c2c(ccc3ccccc32)c(=O)c1CN1CC(C)OC(C)C1", + "COc1ccc(C(CNC(=O)C(C)C)c2c[nH]c3ccccc23)cc1", + "CN(C(=O)c1cccc(NC(=O)c2ccccc2)c1)C1CCCCC1", + "CC(C)c1ccc(C(=O)Nc2ccc(C(=O)N3CCCC3)cc2)cc1", + "CCN1C(=O)CCc2cc(NC(=O)CCCc3ccccc3)ccc21", + "Cc1cccc(CC(=O)Nc2ccc(C)c(N3CCCCC3=O)c2)c1", + "Cc1ccc(NC(=O)C2CC(=O)N(c3ccc(C)cc3C)C2)c(C)c1", + "Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCCN3C(=O)C2CC2)cc1C", + "CC(C)c1ccc(-c2csc(NC(=O)C3C4CCC(C4)C3C(=O)O)n2)cc1", + "O=C1CCCCN1c1cccc(NS(=O)(=O)c2ccc3c(c2)CCCC3)c1", + "Cc1cc(C)c(S(=O)(=O)Nc2cc3c4c(c2)C(C)C(=O)N4CCC3)c(C)c1", + "CC1(C)OC(C(=O)NCc2ccccc2)C(C(=O)NCc2ccccc2)O1", + "COC(=O)CCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C)cc1", + "COc1cc(NC(=O)COc2cccc(C)c2)ccc1N1CCCCC1=O", + "C/C=C1/CN2[C@H]3Cc4c([nH]c5ccccc45)[C@]2(O)C[C@@H]1[C@@]3(CO)C(=O)OC", + "CC(C)c1cccc(S(=O)(=O)NC(=O)CCC2Cc3ccccc3NC2=O)c1", + "Cc1cc(C)c(C)c(S(=O)(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)c1C", + "COc1cccc(CC(=O)N2C[C@H]3C[C@@H]2CC3NS(=O)(=O)c2ccccc2)c1", + "O=S(=O)(c1ccc2c(c1)Cc1cc(S(=O)(=O)N3CCCC3)ccc1-2)N1CCCC1", + "Cc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCCc2c[nH]c3ccccc23)cc1", + "CCOC(=O)c1c(NC(=S)NC(=O)c2ccccc2)sc2c1CC(C(C)C)OC2", + "COc1ccc(NC(=O)COc2ccc(C(=O)N3CCCC3)cc2OC)cc1", + "CC(=O)Nc1c(C)cc(C)c(CNC(=O)COc2ccc3c(c2)OCO3)c1C", + "COC(=O)CCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(OC)cc1", + "COC(=O)C(Cc1ccccc1)NC(=O)CCNC(=O)c1cccc(OC)c1", + "COc1ccc(C(=O)NCCCC(=O)NC(Cc2ccccc2)C(=O)O)cc1", + "CCOC(=O)c1cc(CC)sc1NC(=O)C1CC(=O)N(c2ccc(OC)cc2)C1", + "CCCn1cc(S(=O)(=O)CC(=O)Nc2ccc(OC)cc2OC)c2ccccc21", + "COc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCCc2c[nH]c3ccccc23)cc1", + "CCC(NS(=O)(=O)c1ccc2c(c1)Cc1cc(S(=O)(=O)NC(CC)C(=O)O)ccc1-2)C(=O)O", + "CCC1CN(c2ccccc2)CCN1C(=O)Cc1c[nH]c2ncccc12", + "Cc1ccc(NC(=O)N2CC(n3c(C(C)C)nc4ccccc43)C2)cc1", + "Cc1ccc(NC(=O)CSc2nc(N)c3c4c(sc3n2)COC(C(C)C)C4)cc1", + "NC(=O)NCc1ccc(C(=O)NCC2CC(=O)N(Cc3ccccc3)C2)cc1", + "CCC(=O)N1CCCN(C(=O)c2cccc(NC(=O)c3cccnc3)c2)CC1", + "COc1ccc2[nH]cc(CC(=O)N3CCN(C(=O)c4cccn4C)CC3)c2c1", + "O=C(CCNC(=O)C1CC(=O)N(Cc2ccccc2)C1)NCc1cccnc1", + "CC1(C)C(=O)Nc2cc(C(=O)NCc3cccc(N4CCOCC4)n3)ccc21", + "Cc1cc(C)c2cc(C(=O)N3CCC(n4ncc(C(=O)O)c4C)CC3)[nH]c2c1", + "COc1ccc(-c2cc3nc4c(c(=O)n3[nH]2)CN(C(=O)CC(C)C)CC4)cc1", + "CN(CC(=O)NC1CCCC1)S(=O)(=O)c1ccc2nc(-c3ccccc3)[nH]c2c1", + "CCn1cnc(S(=O)(=O)N2CCC(C(=O)Nc3cccc4ccccc34)CC2)c1", + "COc1cccc(NC(=O)NCCn2nc(-c3ccsc3)cc2C2CC2)c1OC", + "CCOc1ccc(NC(=O)CSc2nnc(Cc3ccc(OC)cc3)n2C)cc1", + "COc1ccc(CNC(=O)CSc2nnc(COc3ccccc3C)n2C)cc1", + "Cc1ccc(-c2cc(C(=O)N(C)C3CCN(C(=O)c4cc(C)oc4C)C3)[nH]n2)o1", + "Cc1ccc(C(=O)Nc2cccc(CNC(=O)N3CCOC(C(N)=O)C3)c2)cc1", + "Nc1ncnc2c1C(=O)N(c1ccc(C3CCC(CC(=O)O)CC3)cc1)CCO2", + "Cn1c(=O)c2cc(C(=O)NCc3ccccc3)n(CC3CCCO3)c2n(C)c1=O", + "CN1C(=O)Cc2cc(S(=O)(=O)CCC(=O)N3CCN(c4ccccn4)CC3)ccc21", + "CCCCN(C)S(=O)(=O)c1ccc(NC(=O)Cn2cnc3ccccc3c2=O)cc1", + "CCC(C)NC(=O)Cn1cccc(-c2nc(-c3ccc(OC)c(OC)c3)no2)c1=O", + "COc1ccc(NS(=O)(=O)c2cc(-c3[nH]ncc3C(=O)N3CCCC3)oc2C)c(C)c1", + "CCS(=O)(=O)c1ccc(Oc2cc(O[C@@H](C)CO)cc(C(=O)Nc3ccn(C)n3)c2)cn1", + "Cc1ccc(CNC(=O)c2c(C)sc3ncnc(N4CCCCC4)c23)cc1", + "Cc1ccc(N2CCCC(NC(=O)c3ccc(-n4c(C)c[nH]c4=O)cc3)C2)nn1", + "COC1C2CC3CN(C(=O)Nc4c(-c5cnn(C)c5)nc5ccccn45)C1C3C2", + "C[C@H]1Cc2c(C(=O)N3CCn4c(Cc5ccccc5)nnc4C3)n[nH]c2[C@@H](C)O1", + "Cc1coc(-c2ccc(C)c(NC(=O)N3CCCC(c4ccnc(N)n4)C3)c2)n1", + "CCN1CCN(C(=O)c2ccc(NC(=O)c3nc(C)nc4[nH]ccc34)cc2)CC1", + "O=C(NCCc1c[nH]c2ccccc12)C1CCCN1c1nnc(N2CCCC2=O)s1", + "COc1ccccc1-c1cc(C(=O)N2CCN(c3cc(=O)n(C)c(=O)n3C)CC2)[nH]n1", + "O=C(CCc1ccc(O)cc1)c1c(O)cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1O", + "O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O", + "OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)O[C@@H](c2ccc(O)cc2)[C@H](O)C3)[C@H](O)[C@@H](O)[C@@H]1O", + "O=C(c1ccc(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O)C(O)Cc1ccc(O)cc1", + "O=C(CCc1ccc(O)cc1)c1c(O)cc(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O", + "CC(=O)O[C@@H]1C2=C(O)C(=O)[C@](C)(OC(C)=O)C(=O)C2=CO[C@@]12O[C@@H](C)CC[C@H]2OC(C)=O", + "COc1cc(CCc2ccccc2)c(C(=O)O)c2c1CC(C(C)(C)O)O2", + "COc1cc(CC/C=C/C(=O)CCc2ccc(O)c(OC)c2)ccc1O", + "COc1cc(CCC(=O)CC(=O)CCc2ccc(O)c(OC)c2)ccc1O", + "COc1c(C(O)CC(C)C)ccc2c1C(=O)OCc1cc(C)cc(O)c1O2", + "COc1cc(C[C@@]2(O)C(=O)OC[C@@H]2Cc2ccc(OC)c(OC)c2)ccc1O", + "COc1cc(O)cc(/C=C/c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)c1", + "COc1ccc(/C=C/c2cc(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1O", + "COc1cc(C(O)C(CO)Oc2c(OC)cc(/C=C/C(=O)O)cc2OC)ccc1O", + "COc1cc(/C=C/c2cc(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)ccc1O", + "O=C(CCc1ccc(O)cc1)c1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1O", + "COc1cc(/C=C/c2cc(O)cc(O)c2)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O", + "O=C(O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1", + "O=C(O)COCCN1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1", + "CN1c2ccccc2C(NCCCCCCC(=O)O)c2ccc(Cl)cc2S1(=O)=O", + "O=C(COc1ccc(S(=O)(=O)NCc2ccccc2)cc1Cl)N1CCCCCC1", + "Cc1ccccc1CSCCNC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1", + "CCOc1ccc(Cc2cc([C@]3(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1", + "CCC(=O)N1CC[C@H](Nc2ncnc3c2CN(c2cnc(OC)c(C(F)(F)F)c2)CC3)C1", + "Cc1cc(C)c(S(=O)(=O)N2CCCC(C(=O)Nc3ccccc3F)C2)c(C)c1", + "Cc1[nH]nc(-c2c(C)sc(C)c2S(=O)(=O)N2CCN(c3ccccc3F)CC2)c1C", + "COc1cn(CC(=O)Nc2cccc(F)c2)c(CN2CCN(C(C)=O)CC2)cc1=O", + "Cc1ccc(Cc2ccccn2)cc1NC(=O)N1CCOC2(CCC2)C1", + "CCOC(=O)c1ccc(NC(=S)N2CCN(Cc3ccccc3)CC2)cc1", + "O=C(Nc1sc2c(c1C(=O)NC1CCC(O)CC1)CCCC2)c1cccnc1", + "COc1ccc(CCS(=O)(=O)NCCc2ccc(-c3ccnn3C)cc2)cc1", + "Cc1nn(CCNS(=O)(=O)c2ccc3c(c2)CCCC3)c(C)c1-c1ccco1", + "COc1ccccc1CN(CCO)C(=O)c1ccc2c(c1)NC(=O)C(C)N2C", + "CCCc1nc(C)cc(N2C[C@@H]3c4cccc(OC)c4OC[C@]3(C(=O)O)C2)n1", + "COc1ccc(NC(=O)NCC2CC(=O)N(c3ccc(C)cc3)C2)cc1OC", + "CCCC(=O)Nc1ccc2c(c1)CN(C(=O)c1ccco1)C(C(=O)N(C)C)C2", + "CCc1ccccc1NC(=O)NC1CC(=O)N(c2ccc(OC)c(OC)c2)C1", + "CCCc1cc(=O)oc2cc(OC(C)C(=O)NCCCn3ccnc3)ccc12", + "COc1cccc(NC(=O)Nc2ccc3c(c2)N(C)C(=O)C(C)(C)CO3)c1OC", + "COc1cc(NC(=O)N2C[C@H]3C[C@@H]2CC3NS(=O)(=O)c2ccccc2)cc(OC)c1", + "CC(C(=O)Nc1ccccc1C(=O)N1CCOCC1)N(c1ccccc1)S(C)(=O)=O", + "COc1ccc(N2CCCCS2(=O)=O)cc1S(=O)(=O)NCCc1c[nH]c2ccccc12", + "COc1ccc(N(C(C)C(=O)N/N=C/c2ccc(OC3CSC3)cc2)S(C)(=O)=O)cc1", + "CCC1Oc2ccc(S(=O)(=O)N3CCC(C(=O)NCc4ccco4)CC3)cc2NC1=O", + "O=C(Nc1ccc2[nH]ncc2c1)C1CCn2c(cnc2C2CCCCC2)C1", + "Cn1cc(C(=O)Nc2cnn(Cc3ccccc3)c2)c(C2CCCCC2)n1", + "CN(C)c1cc(CNC(=O)c2ccc3c(c2)[nH]c(=O)n3C2CCCC2)ccn1", + "Cc1cc(CC(=O)N[C@@H]2CC(Cn3ccnc3-c3ccccc3)C[C@H]2O)n[nH]1", + "C[C@H]1Cc2c(C(=O)N3CCC(c4c[nH]c5ncccc45)CC3)n[nH]c2[C@@H](C)O1", + "C[C@@H]1CN(c2cc(-c3n[nH]c4ccc(OC5(C)CC5)cc34)ncn2)C[C@H](C)O1", + "Cc1c(CCC(=O)NCC2CCCO2)c(=O)n2nc(-c3ccccc3)nc2n1C", + "CCCc1cc(=O)nc(-n2nc(C)cc2NC(=O)CCc2ccc(OC)cc2)[nH]1", + "COc1ccc2cc(C(=O)NC3CCN(c4cn(C)c(=O)n(C)c4=O)CC3)[nH]c2c1", + "Cc1ccc(-n2c(=O)[nH]c3c(C(=O)NCCN4CCOCC4)cn(C)c3c2=O)cc1", + "NS(=O)(=O)OC[C@@H]1C[C@@H](n2ccc3c(N[C@H]4CCc5ccccc54)ncnc32)C[C@@H]1O", + "CCOC(=O)N1CCN(C(=O)CSc2nc3c([nH]c4ccccc43)c(=O)n2CC)CC1", + "Cc1oc(-c2[nH]ncc2C(=O)N(C)C)cc1S(=O)(=O)N1CCN(c2ccccc2)CC1", + "Cc1cc(Nc2cc(N3CCN(C)CC3)nc(/C=C/c3ccccc3)n2)n[nH]1", + "C(=N/Nc1cc(N2CCCC2)nc(N2CCCC2)n1)\\c1c[nH]c2ccccc12", + "CCCc1nnc(NC(=O)C(CC)Sc2nnc3c4ccccc4n(CCC)c3n2)s1", + "CC(O)(CCc1ccccc1)C(=O)NC1CCCOc2ccccc21", + "CCc1cccc(CC)c1NC(=O)COC(=O)C1C2CC3OC(=O)C1C3C2", + "CC(C)(C)OC(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O", + "CCCCCOC(=O)c1ccc(NC(=O)C2C3CC4OC(=O)C2C4C3)cc1", + "CC(C)(C)Oc1ccc(C[C@H](NC(=O)OCc2ccccc2)C(=O)O)cc1", + "CC(=O)NC1C(Oc2cccc3ccccc23)OC2COC(C)(C)OC2C1O", + "COc1cc(C(=O)Nc2ccc(C(=O)OCC(C)C)cc2)cc(OC)c1OC", + "CCCCc1cc(=O)oc2c(C)c(OCC(=O)N[C@@H](CCC(=O)O)C(=O)O)ccc12", + "Cc1ccc(CNC(=O)CCC2CCCN(C(=O)Nc3ccc(Cl)cc3)C2)o1", + "Cc1nn(-c2ccc(Cl)cc2)c(NC(=O)C(C)Cc2c(C)nn(C)c2C)c1C", + "Cn1nc2c(c1NC(=O)CCCC(=O)N1CCN(c3cccc(Cl)c3)CC1)CSC2", + "CCN(CC)C(=O)c1ccc(S(=O)(=O)Nc2cc(F)cc(N3CCOCC3)c2)cc1", + "CC(=O)NC(Cc1c[nH]c2cc(F)ccc12)C(=O)Nc1cc(CC(C)(C)C)[nH]n1", + "CN1CCCC(C(=O)N2CCN(c3nc(-c4ccccc4)c(F)c(=O)[nH]3)CC2)C1", + "CC(C)(C)OC(=O)NC1CCN(C(c2cccc(F)c2)c2sc3ncnn3c2O)CC1", + "COCCCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C)cc1", + "CCOC(=O)c1c(NC(=S)NCc2ccccc2)sc2c1CC(C)(CC)OC2", + "Cc1cc2occ(C(=O)NC3CC(N(CC(=O)O)CC4CC4)C3)c2cc1C", + "Cc1ccccc1CC(C)(C)NCC(O)c1ccc(O)c2c1OCC(=O)N2", + "C[C@H]1C[C@H](NC(=O)NCC2(c3ccccc3)CCOCC2)c2ccsc2S1(=O)=O", + "COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1", + "CC(C)(/C=N/NC(=O)CSc1ccc2ccccc2n1)CN1CCCCC1=O", + "CC(=O)N(CC(C)C)c1nc(C)c(C(=O)NCCc2c[nH]c3ccccc23)s1", + "COc1cccc(C(=O)NCC(=O)NCC2CCN(c3ccncc3)CC2)c1", + "O=C(CSc1nc(=O)n(Cc2ccncc2)c2c1CCCC2)NCC1CCCO1", + "Cn1cc([C@H]2[C@H](CNC(=O)c3cccc(C(=O)O)c3)CC(=O)N2C(C)(C)C)cn1", + "COC(=O)c1ccc(N2CCN(C(=O)c3cn[nH]c3C3CCCO3)C(C)C2)cc1", + "COc1cccc(C(=O)NCC(=O)N2CCCCC2c2nnc(C3CCC3)o2)c1", + "CC(=O)Nc1cnn(C2CCN(C(=O)COc3cccc4c3OC(C)(C)C4)C2)c1", + "Cc1nc(NCCNC(=O)CCCc2ccccc2)cc(-n2ccnc2C)n1", + "Cn1cc(CNCC2CCN(c3ncc(C(=O)NO)cn3)CC2)c2ccccc21", + "CCCCOc1ccc(C(=O)NCCNc2cc(-n3ccnc3C)ncn2)cc1", + "CN(CCNc1ccc2ncc(-c3ccc(C(N)=O)cc3)n2n1)C(=O)OC(C)(C)C", + "Cc1[nH]c2ccccc2c1C[C@H](NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](C)C(=O)O", + "CC1c2nnc(C3CCCC3)n2CCN1C(=O)Nc1ccn(Cc2ccncc2)n1", + "Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C(C)(C)OC1OC(CO)C(O)C(O)C1O)C3", + "COC1CC(OC(O)C(O)C(O)C(O)C(O)CO)c2c(cc3cc(C)oc(=O)c3c2O)OC1=O", + "O=c1ccc2c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c(OC3OC(CO)C(O)C(O)C3O)c2o1", + "O=C(CCCCCCCCc1ccccc1)c1c(O)cccc1O", + "COc1cc(CCC(=O)CC(O)CCc2ccc(O)c(OC)c2)ccc1O", + "CC1(C)CCC[C@@]2(C)C1[C@H](OC(=O)/C=C/C=C/C(=O)O)C=C1COC(=O)[C@@]12O", + "COC(=O)C1=CC[C@@]23CC[C@@H]([C@@](C)(/C=C/C=C(\\C)C(=O)O)OC2=O)[C@@]3(O)CC1", + "CCSc1ncc(Cl)c(C(=O)NC(CC(C)C)C(=O)NCc2ccc(C)cc2)n1", + "CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2ccc(C)cc2C)n1", + "CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)NCc2ccc(C)cc2)n1", + "CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2ccc(CC)cc2)n1", + "CCOc1ccc(NC(=O)C(CC(C)C)NC(=O)c2nc(SCC)ncc2Cl)cc1", + "Cc1[nH]c(C(=O)N2CCN(c3cccc(Cl)c3)CC2)c(C)c1S(=O)(=O)N1CCOCC1", + "COc1ccc(OC)c(-c2cc(C(=O)NCC3CCN(CC(F)(F)F)CC3)n(C)n2)c1", + "CC(C)S(=O)(=O)c1ccc(CC(=O)NCC2CCN(c3ncc(F)cn3)CC2)cc1", + "COc1ccccc1N1CCC(CNC(=O)c2cc3c([nH]2)CCCC3)C1", + "Cc1cc(N2CCOCC2)nc2ccc(NC(=O)C3CCCCC3)cc12", + "Cc1ccc(NC(=O)CCCCCCC(=O)Nc2ccccc2N)cc1", + "CC(NC(=O)C1CCC1)C(=O)N1CCOCC1Cc1c[nH]c2ccccc12", + "CCc1cccc2c(CC(=O)N3CCC4(CC3)NC(=O)C(CC)O4)c[nH]c12", + "CN(C)C(=O)c1cccc(CCNC2CCCc3ccc(S(N)(=O)=O)cc32)c1", + "Cc1cccc(CCN2CCC(C(=O)c3ccc(NS(C)(=O)=O)cc3)CC2)n1", + "Cc1cccc(N(CC(=O)N/N=C/c2ccc(C)c(C)c2C)S(C)(=O)=O)c1C", + "CCOc1ccccc1NC(=O)CN1CCC(NC(=O)c2ccoc2C)CC1", + "CC1CN(CCNC(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3)c2)CCO1", + "CC(C)Oc1ccc(C(=O)Nc2nc3c(s2)CN(C(=O)OC(C)(C)C)CC3)cc1", + "CCCS(=O)(=O)N1CCc2ccc(NC(=O)NCCOc3ccccc3)cc2C1", + "CCCS(=O)(=O)N1CCCc2cc(NC(=O)Nc3ccccc3OCC)ccc21", + "COc1ccc(-c2c(C)noc2NC(C)=O)cc1S(=O)(=O)NCCC1=CCCCC1", + "CCOc1ccc(S(=O)(=O)C2CS(=O)(=O)CC2N2CCN(c3ccccn3)CC2)cc1", + "COc1ccc(NC(=O)Cn2cc(OC)c(=O)cc2CN2CCOCC2)cc1OC", + "CCOc1cc(C(=O)Nc2ccc3c(c2)N(C)S(=O)(=O)N3C)cc(OCC)c1OCC", + "COCCCNC(=O)CSc1nnc(-c2c[nH]c3ccccc23)n1CC1CCCO1", + "Cc1cnc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)cn1", + "COCC1=C(C(=O)OC(C)OC(=O)OC(C)C)N2C(=O)[C@@H](NC(=O)/C(=N\\OC)c3csc(N)n3)[C@H]2SC1", + "c1nc2nc(Nc3ccc(N4CCOCC4)cc3)nc(NC3CCCCC3)c2[nH]1", + "O=C(O)Cc1cn(C2OCC(O)C(O)C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc12", + "COc1ccc2c(C)c(CCC(=O)N[C@H](CC(C)C)C(=O)O)c(=O)oc2c1C", + "CCc1cc(=O)oc2c(C)c(OC(C)C(=O)N[C@@H](CC(C)C)C(=O)O)ccc12", + "CCCc1cc(=O)oc2cc(OC(C)C(=O)N[C@@H](CC(C)C)C(=O)O)ccc12", + "Cc1c(C)c2ccc(OC(C)C(=O)N[C@@H](CC(C)C)C(=O)O)c(C)c2oc1=O", + "CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1cccc(-c2ccccc2)n1)[C@@H](C)O)B(O)O", + "CC1CN(C(=O)Cn2cc(NC(=O)NCC(C)(O)c3cccc(Cl)c3)cn2)CC(C)O1", + "CCCOc1ccc(S(=O)(=O)NCCN2CCN(c3ccc(F)cc3)CC2)cc1", + "CC1CC(C)CC2(C1)NC(=O)N(CC(=O)NC(C)C(O)c1ccc(F)cc1)C2=O", + "CC1(C)CCC(NC(=O)C2CC23CCOc2ccccc23)(C(N)=O)CC1", + "CCCCC1CCC(C(=O)NNS(=O)(=O)c2ccc3ccccc3c2)CC1", + "CCCCCCc1ccc(/C(C)=N/NC(=O)c2n[nH]c3c2CCC3)cc1", + "Cc1ccc(C(CNc2oc(C(C)(C)C)nc2C#N)N2CCOCC2)cc1", + "Cc1ccc2c(C(=O)NC3CCN(C)CC3)cc(NC(=O)C(C)C)cc2n1", + "CC(C)C1CCC(C(=O)N[C@H](Cc2ccccc2)C(=O)Nc2nncs2)CC1", + "O=C(Nc1ccccn1)C1CCN(C(=O)C2CCN(C(=O)C3CC3)CC2)CC1", + "CCn1cnc(S(=O)(=O)N2CCC(C(=O)Nc3cccc4c3CCCC4)CC2)c1", + "CCCN(CCC)S(=O)(=O)c1cc(-c2c(C)nn3c2NC(=O)CCC3=O)ccc1OC", + "COC(=O)C(C)NC(=O)N1CCCN(C2=NS(=O)(=O)C(c3ccc(C)cc3)=C2C)CC1", + "Cc1c(CC(=O)NCCCC[C@H](NC(=O)[C@@H](C)N)C(=O)O)c(=O)oc2cc(N)ccc12", + "CCc1cnn2c(NCc3cccnc3)cc(N3CCCC[C@H]3CCO)nc12", + "O=C(NC1CCN(C(=O)CCc2ccccc2)CC1)C1CCc2nnnn2CC1", + "CNc1ncnc2cc(C(=O)N3CCN(CC(=O)N4CCCCC4)CC3)ccc12", + "NC(=O)c1cc(C2CCCN(C(=O)c3ccc(N4CCCCCC4)nc3)C2)[nH]n1", + "CCc1cnn2c(NCc3ccc[n+]([O-])c3)cc(N3CCCC[C@H]3CCO)nc12", + "COc1ccc2[nH]cc(CCNC(=O)CC3(Cn4cnnn4)CCCCC3)c2c1", + "CNC(=O)Cn1nc(NC(=O)NC(C)c2ccc(OCC(=O)NC3CC3)cc2)cc1C", + "CC[C@@H](NC(=O)Nc1cnn(CC(=O)N2CC(C)OC(C)C2)c1)c1cccc([N+](=O)[O-])c1", + "O=C(/C=C/c1ccc(O)c(O)c1)O[C@H]1[C@H](OC2CCCCC2O)O[C@H](CO)[C@@H](O)[C@@H]1O", + "O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1[C@@H](O)[C@H](OC2CCCCC2O)O[C@H](CO)[C@H]1O", + "O=C(/C=C/c1ccc(O)c(O)c1)OC[C@H]1O[C@@H](OC2CCCCC2O)[C@H](O)[C@@H](O)[C@@H]1O", + "O=C(/C=C/c1ccccc1)O[C@@H]1[C@@H](CO)O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O", + "O=C(/C=C/c1ccc(O)cc1)OCC1OC(O)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O", + "O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@H](O[C@@]2(CO)O[C@@H](CO)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O", + "COc1cc(/C=C/C(=O)O)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@](O)(CO)[C@H]1O", + "CO[C@H]1c2cc(C(C)C)c(O)c(O)c2[C@@]23CCCC(C)(C)C2[C@@H]1OC3=O", + "CO[C@H]1c2cc(C(C)C)c(O)c(O)c2[C@@]23CCCC(C)(C)[C@@H]2[C@@H]1OC3=O", + "COc1cc(CCC(O)CC(O)CCc2ccc(O)c(OC)c2)ccc1O", + "CC12CCC3C(C)(C)C(O)CCC3(C)C1Cc1c(oc(C(=O)O)cc1=O)O2", + "CC(=O)NCC12CC(C(=O)NCCc3ccccc3)(C1)C1(CCNCC1)O2", + "CC(C)OCc1ccccc1CC(=O)N[C@@H]1CC(Cn2cccn2)C[C@H]1O", + "CC(C)c1cc(C(C)C)c(S(=O)(=O)NNC(=O)c2ccncc2)c(C(C)C)c1", + "C[C@@H](NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1cccc(OC2CCCC2)c1", + "Cc1nn(C)c(C)c1CCCN(C)C(=O)COc1ccc(NC(=O)C2CC2)cn1", + "CC(C)C(=O)Nc1nc2cc(NC(=O)C3CCN(S(=O)(=O)N4CCCC4)CC3)ccc2s1", + "CC(C)OC(=O)[C@H](C)N[P@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)Oc1ccccc1", + "CC(C)NC(=O)CN1CCN(c2ncc(C(=O)NCc3ccccc3)c(N)n2)CC1", + "C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COP(=O)(O)O", + "CCCCCN(CCCOC)C(=O)C(CCC(=O)O)NC(=O)c1ccc(Cl)c(Cl)c1", + "CC(C)C[C@@H](C(=O)N[C@H](C(=O)OC1CCCC1)c1ccccc1)[C@H](O)C(=O)NO", + "COc1cc(O)c(C(=O)Nc2nc(C(=O)NCCN(C(C)C)C(C)C)cs2)cc1OC", + "Cc1cc(N2CCN(C(=O)c3n[nH]c4c3C[C@H](C)O[C@@H]4C)CC2)nc(C(C)C)n1", + "O=C(Nc1ccc(OCCN2CCCCC2)cc1)C1(n2cnnn2)CCCCC1", + "CC(C)C(=O)OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(N)nc2=O)[C@H](OC(=O)C(C)C)[C@@H]1OC(=O)C(C)C", + "CC1=CC(=O)CC(C)(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C1(O)/C=C/C(C)=C/C(=O)O", + "C=CCc1ccc(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c(O)c1", + "C=CCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1", + "COc1cc(O)cc(C)c1C(=O)OC1C(CO)OC(OC2C(O)C(O)C(O)C(O)C2O)C(O)C1O", + "COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C1CC(OC(=O)C(O)CC(=O)O)C2C", + "C=CC/C=C\\C/C=C\\CCCCCCCc1cc(O)cc(O)c1", + "COC(=O)[C@]12CCCC(C)(C)C1CCc1cc(C(C)C)c(O)c(O)c12", + "COc1c(C(C)C)cc2c(c1O)[C@@]1(C(=O)O)CCCC(C)(C)C1CC2", + "COc1c(C(C)C)cc2c(c1O)[C@@]1(C(=O)O)CCCC(C)(C)[C@@H]1CC2", + "CCC1CC2C(C)=CC3CCCCC3C2(C)C2(OC(=O)C(C)(O)OC2=O)O1", + "O=C(Nc1ccc(C(=O)N2CCCCCC2)cc1)N1CCC(OCCO)CC1", + "COc1cccc(NC(=O)NC2CC3CCC(C2)N3C2CCOCC2)c1OC", + "COc1cc(/C=N/NC(=O)C2CCC(C(C)(C)C)CC2)ccc1OCC(N)=O", + "NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O", + "CC[C@H](C)[C@H](NC(=O)C(C)N1CCC(Cc2ccccc2)CC1)C(=O)O", + "CC(C)(C)c1ccc(C2(NC(=O)CN3CCS(=O)(=O)CC3)CCCC2)cc1", + "COC(=O)C(CC(C)C)NC(=O)CCNC(=O)c1ccc(C(C)(C)C)cc1", + "COC(=O)CCNC(=O)C(CC(C)C)NC(=O)c1ccc(C(C)(C)C)cc1", + "CCCCC1CCC(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1", + "CC(C)(C)C(=O)Nc1ccc(C(=O)NCCNC(=O)NC2CCCCC2)cc1", + "CC(=O)Nc1ccc(C(=O)NCCCN2CCOCC2)c(N2CCCCC2)c1", + "Cc1ccc(C(=O)N2CCN(CC(=O)N3CCCCCC3)CC2)cc1NS(C)(=O)=O", + "Cc1noc2ncn(CC(=O)NCCCN3CCN(C4CCCCC4)CC3)c(=O)c12", + "CC(=C/C(=O)O)/C=C/[C@]1(O)[C@@]2(C)CO[C@]1(C)C[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C2", + "CC(CCc1ccc(O)cc1)O[C@@H]1O[C@H](CO[C@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O", + "CC(CCc1ccc(O)cc1)O[C@@H]1O[C@H](CO[C@@H]2OC(CO)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O", + "C=C(C(=O)O)C1CC(OC(=O)CC(C)CC)C2(C)CCCC(=C)C2C1", + "CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", + "CCCCC1CCC(c2nc(C#N)c(NCCCN3CCOCC3)o2)CC1", + "CN(Cc1ccccc1)C(=O)[C@@H](NC(=S)N[C@@H]1CCCC[C@H]1N)C(C)(C)C", + "CC(=O)OC(CCCCCCCCCC(C)O)Cc1cc(O)cc(O)c1", + "CCCCCC(=O)OC1C=C2COC(O)C2(O)C2(C)C(O)CCC(C)(C)C12", + "CCC(CC1CCC(C(C)C(=O)O)O1)OC(=O)C(C)C1CCC(CC(C)=O)O1", + "CC(C)=CCC/C(C)=C/CO[C@@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O", + "CC1(C)C2CCC(CO[C@@H]3O[C@H](CO[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)C1C2", + "CC12CCC(C(OC3OC(COC4OCC(O)(CO)C4O)C(O)C(O)C3O)C1)C(C)(C)O2", + "CCCCCCCCCCCCCCCc1cccc(O)c1O", + "CCCCC[C@](C)(O)/C=C/[C@@H]1[C@@H](C/C=C\\CCCC(=O)O)[C@@H](O)C[C@H]1O", + "CC(C)CCCCCCCCCCCCc1cc(O)cc(OS(=O)(=O)O)c1", + "COCC1OC(OC(CCCCCC(C)=O)CCCCCC(=O)O)C(O)C(O)C1O", + "CCCCCCC(=O)CCCCCC/C=C/C[C@@H](O)[C@H](O)[C@@](N)(CO)C(=O)O", + "CC(C)CCCCC(CC(=O)NC(CO)C(=O)O)OC(=O)CC(O)CCC(C)C", + "CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CC(C)C)C(N)=O", + "N=C1S/C(=C\\c2ccc(-c3ccc4c(c3)C(=O)NC4=O)o2)C(=O)N1c1ccc(Br)cc1", + "O=C(c1ccccc1O)c1[nH]c(Cl)c(Cl)c1-n1c(C(=O)c2ccccc2O)cc(Cl)c1Cl", + "N#Cc1cc2ccccc2c(-c2c(O)c(C#N)cc3ccccc23)c1O", + "O=C(c1cc2ccccc2oc1=O)c1coc2c1cc(O)c1ccccc12", + "Cc1cc(C(C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)c1cc(I)cc(I)c1O", + "O=C(Nc1ccc2[nH]nc(-c3ccc4[nH]ccc4c3)c2c1)c1c(Cl)cccc1Cl", + "O=C(O)c1cc(-c2ccc(/C=C3\\SC(=S)N(Cc4ccccc4)C3=O)o2)ccc1Cl", + "O=C(O)c1ccc(-c2cnc3ncc(Cc4ccc5ncccc5c4)n3n2)cc1F", + "O=C(NCc1ccc(Oc2ccccc2)cc1)c1nc(-c2cc(Br)c(O)c(Br)c2)no1", + "O=C(Nc1ccc(C(=O)c2ccc(Br)cc2)cc1)c1ccc(-n2cccn2)nc1", + "Cc1cc(C(C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)c1cc(Cl)ccc1O", + "Cc1ccc(C(=O)Nc2ccc(Oc3ccnc4cc(Cl)ccc34)c(F)c2)c(=O)[nH]1", + "O=C(Nc1ccc(Cl)cc1CN1C(=O)c2ccccc2C1=O)c1ccccc1O", + "O=C(NC(c1cccc(F)c1)c1ccccn1)c1cc(=O)[nH]c2ccc(F)cc12", + "Nc1nccc(Oc2ccc3c(C(=O)Nc4cccc(C(F)(F)F)c4)cccc3c2)n1", + "Cc1nc2ncccc2c(=O)n1-c1cccc(NC(=O)c2ccccc2C(F)(F)F)c1", + "Nc1c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc2n1-c1ccc(F)cc1", + "O=c1c2[nH]c3ccccc3c2nc(SCc2ccccn2)n1-c1ccccc1F", + "N#Cc1nc(-c2cccc3ccccc23)oc1NCc1ccc2c(c1)OCO2", + "O=C(c1ccccc1)c1c(-c2ccccc2)[nH]c2ccccc2c1=O", + "O=C(O)c1ccc(-c2ccc(/C=C3\\SC(=S)N(Cc4ccccc4)C3=O)o2)cc1", + "O=c1nc(Sc2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)[nH]c2c1CCC2", + "O=C(N[C@@H](C1CC1)C(F)(F)F)c1cc(-c2cnn3cc(-c4ccc(F)cc4)cnc23)cs1", + "O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCn2nc(C(F)(F)F)nc2C1", + "NC(=O)c1cc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccncc2)ccc1F", + "O=C(O)c1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1", + "O=C1c2ccccc2C2(O)N(c3ccccc3)C(=S)N(c3ccccc3)C12O", + "O=C(Nc1nc(-c2ccc(O)c(O)c2)c(-c2ccccc2)s1)c1ccc(O)c(O)c1", + "O=C(Nc1cc(-c2ccccc2)nn1-c1ccccc1)c1ccc([N+](=O)[O-])cc1", + "NC(=O)c1ccc(-c2nc(-c3ccc4c(c3)OCO4)c(-c3ccccn3)[nH]2)cc1", + "Cc1cc(OCc2nc3ccccc3s2)ccc1NC(=O)Nc1ccc(Cl)c(Cl)c1", + "O=C(Cc1csc(-c2c(Cl)cccc2Cl)n1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O", + "C[C@H](NC(=O)c1cc(Cl)ccc1Oc1ccc(F)cc1)c1ccc(C(=O)O)cc1", + "Cn1nc(CC(=O)Nc2ccc(Oc3ccncc3)c(Cl)c2)c2ccccc2c1=O", + "COc1ccc(-c2nnc(COc3ccc(NC(=O)c4cccnc4Cl)cc3)o2)cc1", + "Cc1nc2scc(-c3cccc(NC(=O)COc4ccc(F)cc4F)c3)n2c(=O)c1C", + "C[C@@H](c1nc(-c2ccc(C#N)cc2)cs1)[C@](O)(Cn1cncn1)c1cc(F)ccc1F", + "CC1=C(C#N)[C@@H](c2ccc(C#N)cc2S(C)(=O)=O)N(C)C(=O)N1c1cccc(C(F)(F)F)c1", + "CC1=C(C#N)[C@H](c2ccc(C#N)cc2S(C)(=O)=O)N(C)C(=O)N1c1cccc(C(F)(F)F)c1", + "O=C1CC(C(=O)Nc2c(F)cccc2Oc2ccccc2)c2ccccc2N1", + "CN(Cc1cc(=O)[nH]c2ccccc12)C(=O)c1ccc(-c2ccc(F)cc2)o1", + "O=C(Nc1ccccc1F)NC1N=C(c2ccccc2)c2ccccc2NC1=O", + "O=C(c1ccc2cc[nH]c2c1)N1CCc2c([nH]c(-c3ccc(F)cc3)nc2=O)C1", + "N#Cc1nc(-c2cccc3ccccc23)oc1NCCc1ccccc1", + "Cc1cccc(NC(=O)c2cc(-c3ccncc3)nc3ccccc23)c1", + "CC(=O)Nc1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1", + "O=C(Nc1cnn(CC2COc3ccccc3O2)c1)c1cc(=O)c2ccccc2o1", + "O=C1Nc2ccc(S(=O)(=O)NC(Cc3c[nH]c4ccccc34)C(=O)O)c3cccc1c23", + "O=C(Cc1csc(-c2cccc(Br)c2)n1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O", + "O=C(CN(Cc1ccccc1Cl)S(=O)(=O)c1ccc(Cl)cc1)N/N=C/c1ccc(F)cc1", + "O=C1CCC(N2Cc3cc(CNC(=O)C(F)(F)c4ccc(Cl)cc4)ccc3C2=O)C(=O)N1", + "Cc1nc(-c2ccccc2Cl)sc1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O", + "O=C(Cc1csc(-c2ccccc2Cl)n1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O", + "O=C(Cc1csc(-c2cccc(Cl)c2)n1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O", + "O=C(Cc1csc(-c2ccc(Cl)cc2)n1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O", + "CC(Oc1cccc(Cl)c1)C(=O)Nc1ccc2c(c1)Sc1ncccc1C(=O)N2C", + "CN1CC(=O)N2[C@H](c3c[nH]c4ccc(Cl)cc34)c3cc4c(cc3C[C@H]2C1=O)OCO4", + "COc1cc(C(=O)Nc2ccc(Cl)c(-c3nc4ncccc4o3)c2)cc(OC)c1OC", + "O=C(NCc1nnnn1-c1ccc(Cl)cc1)C(c1ccccc1)c1ccccc1", + "O=C(CSc1nc2ccccc2n1Cc1ccc(Cl)cc1)N/N=C/c1ccccn1", + "CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1cccc(Cl)c1", + "Cc1cc(C)cc(NC(=O)c2cnn3c2NC(C(=O)O)=CC3c2ccc(F)cc2F)c1", + "CC(C)S(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4cccnc4)cc23)c1F", + "COc1cccc(Oc2ccc(C(F)(F)F)cc2NC(=O)c2ccc(O)c(OC)c2)c1", + "C[C@H](NC(=O)c1c(C(F)F)nn(C)c1Oc1cccc(C(F)(F)F)c1)c1ccc(C(=O)O)cc1", + "O=C(CCc1ccccc1)Nc1c(-c2ccc(F)cc2)nc2ccccn12", + "NC(=O)c1cccc(Oc2ccc(NC(=O)[C@@H]3C[C@H]3c3ccc(F)cc3)cn2)c1", + "Cc1ccc(S(C)(=O)=O)cc1C(=O)Nc1ccc(-c2nc3c(F)cccc3[nH]2)cc1", + "O=C(COc1ccccc1-c1ccccc1)NNC(=S)NC(=O)c1ccc(F)cc1", + "Cc1nc(-c2ccccc2F)sc1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O", + "Cc1nc(-c2ccc(F)cc2)sc1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O", + "O=C(Cc1csc(-c2ccc(F)cc2)n1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O", + "COc1ccc(S(=O)(=O)Nc2ccc(-n3c(C)nc4ccccc4c3=O)cc2)cc1F", + "CS(=O)(=O)c1cc(C2(NC(=O)c3cncc4c3cnn4-c3ccc(F)cc3)CC2)ccn1", + "Cc1cccc(-c2[nH]c(CNc3ccccc3F)nc2-c2ccc3ncnn3c2)n1", + "CC[C@H](Nc1ncnc2nc[nH]c12)c1nc2cccc(F)c2c(=O)n1-c1ccccc1", + "Cc1ccc(S(=O)(=O)CC(=O)Nc2nc(-c3ccc4ccccc4c3)cs2)cc1", + "COc1ccc(C2c3sc(=O)[nH]c3SC3C(=O)N(c4ccc(C)cc4)C(=O)C32)cc1", + "O=C(Nc1ccc2c(c1)N(C(=O)c1ccco1)CCC2)c1ccc2c(c1)OCO2", + "O=C(NCCc1ccncc1)c1cc(-c2ccncc2)nc2ccccc12", + "O=C(NCCc1ccncc1)c1cc(-c2ccccn2)nc2ccccc12", + "Cn1nc(-c2ccccc2NC(=O)c2ccc(-n3cccc3)cc2)ccc1=O", + "Cc1cc(C)c2oc(-c3cccc(NC(=S)NC(=O)c4cccnc4)c3)nc2c1", + "O=C(NC(=S)Nc1ccccc1NC(=S)NC(=O)c1ccccc1)c1ccccc1", + "COC(=O)Nc1sc(-c2nc(-c3ccccc3)c(NC(=O)OC)s2)nc1-c1ccccc1", + "CNC(=O)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1", + "Cc1cc(/C=C/C#N)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1", + "Cc1noc2nc(-c3ccco3)cc(C(=O)NCc3ccccc3Cn3cncn3)c12", + "O=C(CSc1nnc2c3cc(-c4ccccc4)nn3ccn12)NCc1ccccc1", + "O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@H]1c1ccc(O)c(O)c1)c1cc(O)c(O)c(O)c1", + "O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1)c1cc(O)c(O)c(O)c1", + "O=C(Oc1cc(O)c2c(c1)O[C@@H](c1ccc(O)c(O)c1)[C@H](O)C2)c1cc(O)c(O)c(O)c1", + "O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@H]1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1", + "O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1", + "O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H](C(=O)O)[C@@H](OC(=O)/C=C/c1ccc(O)c(O)c1)C(=O)O", + "COc1cc(-c2c3c(c(O)c4cc5c(cc24)OCO5)COC3=O)cc(OC)c1OC", + "COc1ccc(C(CNC(=O)c2ccc(Br)o2)c2c[nH]c3ccccc23)cc1", + "CCOC(=O)c1nn(-c2ccccc2C)c(=O)cc1OCC(=O)Nc1ccc(Cl)c(Cl)c1", + "COc1ccc(C(=O)NCCc2nnc3ccc(SCc4ccc(Cl)cc4Cl)nn23)cc1", + "CN1CC[C@@H](c2c(O)cc(O)c3c(=O)cc(-c4ccc(C(F)(F)F)cc4Cl)oc23)[C@@H]1CO", + "CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccc(C(F)(F)F)cc4Cl)oc23)[C@H]1CO", + "COc1ccc(Cl)cc1N(CC(=O)Nc1ccc2c(c1)OCO2)S(=O)(=O)c1ccccc1", + "COc1ccc(-c2cc3c(=O)n(CC(=O)Nc4cc(Cl)ccc4OC)ccn3n2)cc1", + "COc1cc2nccc(Oc3ccc(NC(=O)Nc4cc(C)on4)c(Cl)c3)c2cc1OC", + "COc1ccc(-c2nnc(-c3ccc(C)c(S(=O)(=O)Nc4ccc(Cl)cn4)c3)o2)cc1OC", + "O=C1C(=O)c2ccccc2C(O)=C1C1CCC(c2ccc(Cl)cc2)CC1", + "Cc1ccc(N2CC(C(=O)NCc3cc(-c4ccc(F)cc4F)on3)CC2=O)cc1", + "CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3[nH]ccc23)c1", + "CC(=O)Nc1cc(Oc2ccc3c(nc(Nc4ccc(F)cc4F)n3C)c2C)ccn1", + "O=C(Nc1cc(F)cc(F)c1)C1CCCN(c2ccnc(-c3ccc(F)cc3)n2)C1", + "Cc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1ccc(Oc3cccnc3C)nc1)CC2", + "O=C(Nc1cccc(-c2ccc(N3CCOCC3)nn2)c1)c1cccc(C(F)(F)F)c1", + "CC(=O)Nc1cccc(NC(=O)C(C)Sc2nc(-c3ccccc3)cc(C(F)(F)F)n2)c1", + "Cn1c(-c2n[nH]c(=O)c3ccccc23)nnc1N1CCC(c2ccc(C(F)(F)F)cc2)C1", + "COc1ccccc1-c1cc(C(F)(F)F)nc(S(=O)(=O)CCCC(=O)Nc2ccccc2F)n1", + "CC(C)n1nc(-c2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)cc2)c2c(N)ncnc21", + "O=C(COc1ccccc1F)Nc1ccc2c(c1)CN(C(=O)c1cccs1)CC2", + "Cn1ccnc1C(NC(=O)C1CC1c1ccc(C#N)cc1)c1ccccc1F", + "COc1cc(NC(=O)Cn2c(=O)n(-c3ccc(F)cc3)c3ncccc32)cc(OC)c1", + "Cc1ccc(C2Nc3ccc(I)cc3C(=O)N2NC(=O)c2ccncc2)c(C)c1", + "O=C(Cc1ccccc1)NC(c1ccccc1)c1nc2ccccc2[nH]1", + "Cc1nc2ccc(NC(=O)Cc3cccc4ccccc34)cc2nc1C", + "Cc1cccc(C(=O)Nc2c(-c3ccccc3)nc3cc(C)ccn23)c1", + "CN(Cc1cc2ccccc2[nH]1)C(=O)c1cnccc1Oc1ccccc1", + "CC(C)c1ccc(NC(=O)c2cccs2)c(-c2nc3ccccc3[nH]c2=O)c1", + "COc1cc2ncnc(Nc3ccc(Oc4ccccc4)cc3)c2cc1OC", + "O=C(Cc1csc(-c2ccccc2)n1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O", + "Cc1ccccc1-c1nnc(COc2ccc(NC(=O)Cc3cccs3)cc2)o1", + "CCS(=O)(=O)c1ccccc1C(=O)Nc1ccccc1-c1nc2ccccc2[nH]1", + "COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1cc(=O)[nH]c2ccccc12", + "CCOc1ccc(-c2[nH]nc3nc(-c4cccc(OC)c4)cc(C(=O)O)c23)cc1", + "CCOc1ccccc1NC(=O)c1cccc(NS(=O)(=O)c2ccc(C#N)cc2)c1", + "O=C(Nc1ccccc1C(=O)Nc1ccc(CCO)cc1)c1ccc([N+](=O)[O-])cc1", + "Cc1c(CC(=O)NCCc2nc(-c3ccccc3)no2)c(=O)oc2cc(O)ccc12", + "COc1cc(NC2=NS(=O)(=O)c3ccccc32)c(OC)cc1NC(=O)c1ccccc1", + "CC1(c2cccc(-c3noc(CN4CCc5ccccc5C4=O)n3)c2)NC(=O)NC1=O", + "Cc1cc(NC(=O)c2ccco2)sc1C(=O)NC(C(=O)Nc1cn[nH]c1)c1ccccc1", + "O=C(O)CNC(=O)CC1S/C(=N\\N=C\\c2c(-c3ccccc3)[nH]c3ccccc23)NC1=O", + "Cc1cccc(-c2nnc(-c3nc(NCCc4cnc[nH]4)c4ccccc4n3)o2)c1", + "O=C(CCc1ccccc1)Nc1ccc2c(c1)Cc1ccccc1-2", + "CCc1ccccc1NC(=O)c1ccc(C(=O)c2ccccc2)cc1", + "Cc1cccc(C(=O)Nc2cccc(OC(=O)c3cccc(C)c3)c2)c1", + "CCc1ccc(S(=O)(=O)Nc2cc3c(C(=O)O)c(C)oc3c3ccccc23)cc1", + "CC1(C)Cc2c(ccc3ccccc23)C(NNC(=O)c2ccc(Br)cc2)=N1", + "O=C(CCn1ccc2c(Br)cccc21)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O", + "O=C(CCn1ccc2ccc(Br)cc21)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O", + "C/C(=N\\NS(=O)(=O)c1ccc(Br)cc1)c1ccc(NC(=O)c2ccccc2C)cc1", + "CCOC(=O)c1nn(-c2cccc(Br)c2)c(=O)cc1OCC(=O)NCc1ccccc1", + "CCN(C(=O)CO)[C@H]1CN(C(=Nc2cccc(OC(F)F)c2)NC#N)N=C1c1ccc(Cl)c(Cl)c1", + "COc1ccc(N2C(=O)C3CCCCC3C2=O)cc1NC(=O)c1ccc(Cl)cc1Cl", + "COc1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2cccnc2)cc1Cl", + "C[C@H](NC(=O)C(Cc1cc(=O)[nH]c2ccccc12)NC(=O)c1ccc(Cl)cc1)C(=O)O", + "O=C(Cn1nc(C(=O)N2CCCCC2)c2ccccc21)Nc1nc2ccc(Cl)cc2s1", + "O=S(=O)(Nc1cccc(C2OCC(COc3ccc(Cl)cc3)O2)c1)c1ccccc1", + "O=C(Cc1c[nH]c2ccc(F)cc12)NC1CCCN(Cc2ccc(F)cc2F)C1=O", + "CC(C)(C(=O)NCC(F)(F)C(F)(F)F)C(=O)N[C@@H]1C(=O)Nc2ccccc2-c2ccccc21", + "Cc1[nH]c2ccccc2c1C1=C(NCCc2ccc(F)cc2)C(=O)N(C)C1=O", + "COc1ccc(CCNc2ncc3c(=O)n(-c4cccc(F)c4)c(=O)[nH]c3n2)cc1OC", + "O=C(CCCc1ccc(-c2ccccc2F)cc1)Nc1ccc(O)cc1", + "Cc1ccc(C(O)=C2C(=O)C(=O)N(C3CCS(=O)(=O)C3)C2c2ccccc2F)cc1", + "NC(=O)c1ccccc1NC(=O)c1ccccc1CCc1ccccc1", + "CC(=O)N(C)c1ccc(NC(=O)c2ccc(-c3ccccc3)cc2)cc1", + "Cc1ccccc1C(=O)Nc1ccccc1NC(=O)c1ccccc1C", + "Cc1ccc(NC(=O)c2cccc(NC(=O)Cc3ccccc3)c2)cc1", + "Cc1ccc(C(=O)Nc2cccc(NC(=O)c3ccc(C)cc3)c2)cc1", + "Cc1ccccc1N1CC(C(=O)Nc2ccc3ccccc3c2)CC1=O", + "Cc1cccc(C)c1NC(=O)c1ccccc1NC(=O)c1ccccc1", + "Cc1ccccc1C(=O)Nc1cccc(NC(=O)Cc2ccccc2)c1", + "COc1ccc(C(CNC(=O)c2cccs2)c2c[nH]c3ccccc23)cc1", + "CCOc1ccccc1C(=O)Nc1cccc(NC(=O)c2ccccc2)c1", + "COc1ccccc1C(=O)Nc1cccc(NC(=O)c2cccc(C)c2)c1", + "COc1ccc(C(CNC(=O)c2ccco2)c2c[nH]c3ccccc23)cc1", + "COc1cccc(/C=N/Nc2ccccc2C(=O)O)c1OCc1ccccc1", + "O=C(Nc1cccc(NC(=O)C2C3CC4OC(=O)C2C4C3)c1)c1ccccc1", + "COc1cccc(C(=O)Nc2ccccc2NC(=O)c2cccc(OC)c2)c1", + "CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC", + "CC1(C)CC(=O)c2c(O)cc(OCC(=O)Nc3cccc4ncccc34)cc2O1", + "COc1ccc(S(=O)(=O)N(C(C)=O)c2ccccc2/C=C/c2cc[n+]([O-])cc2)cc1", + "CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)C(OCCO)c2cc3ccccc3nc2-1", + "CCn1cc(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)c(=O)c2cc3c(cc21)OCO3", + "c1ccc(CNc2nc(NCc3ccccc3)c3ccccc3n2)cc1", + "Nc1ccc2ncnc(NCCc3ccc(Oc4ccccc4)cc3)c2c1", + "COc1cccc(NC(=O)Nc2cc(-c3cn4ccccc4n3)ccc2C)c1", + "O=C1NC(Cc2c[nH]c3ccccc23)C(=O)NC1Cc1c[nH]c2ccccc12", + "Cc1cccc(NC(=O)Cn2c(=O)n(-c3ccccc3)c3ncccc32)c1C", + "COc1ccc(NC(=O)CSc2cc(C)nc3c(-c4ccccc4)cnn23)cc1", + "O=C(Cn1c(=O)n(CCc2ccccc2)c(=O)c2ncccc21)NCc1ccco1", + "O=C(CCSc1nc(=O)c2ccccc2[nH]1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O", + "COc1ccc(-c2cc3nc4c(c(=O)n3[nH]2)CN(S(=O)(=O)c2ccccc2)CC4)cc1", + "COc1ccc(-c2nnc(CSc3nc4cc(C(=O)NC5CC5)ccc4s3)o2)cc1OC", + "O=C(c1csc(-c2cc3ccccc3[nH]2)n1)N1CCN(c2ccccc2)CC1", + "CC(C)(O)c1nc(-c2cccc(CNC(=O)c3cnc(-c4ccccn4)nc3)c2)no1", + "Cc1cnc(NC(=O)c2cc(Oc3cnc(C(=O)N(C)C)nc3)c3cc(C)oc3c2)cn1", + "COc1c(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccccc3)cc(=O)c2c1O", + "COc1c(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c2c(=O)cc(-c3ccccc3)oc12", + "COC(=O)[C@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc(=O)c3c(O)c2O)[C@H](O)[C@@H](O)[C@@H]1O", + "COc1c(O)cc2c(=O)oc3c(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c(=O)oc1c2c34", + "COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2OC2OC(C(=O)O)C(O)C(O)C2O)ccc1O", + "Cc1c(C(=O)O)c(O)cc2c1C(=O)c1c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c(O)c1C2=O", + "CC(C)(O)CCc1ccc(O)c2c(=O)c3c(O)c4c(cc3oc12)OC1OC=CC41O", + "CC(C)(O)CC(O)c1ccc(O)c2c(=O)c3c(O)c4c(cc3oc12)OC1OC=CC41O", + "O=C(CCN1CCN(C(=O)OCc2cc(Cl)cc(Cl)c2)CC1)c1ccc2[nH]c(=O)oc2c1", + "O=C1C(NC(=O)C2(c3ccc(F)cc3)CCOCC2)CCN1c1ccc(Cl)c(F)c1", + "Cc1ccc(C)c(NC(=O)N2CCc3c(c(=O)c4ccc(Cl)c(F)c4n3C)C2)c1", + "O=C(O)C1(Cc2cccc(Nc3nccs3)n2)CCC(Oc2cccc(Cl)c2F)CC1", + "CS(=O)(=O)N(Cc1ccc(C(=O)NCc2ccccc2Cl)cc1)c1ccccc1", + "CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2cc[n+]([O-])cc2)cc1", + "CC(C(=O)Nc1cc(Cl)ccc1Oc1ccccc1)N(c1ccccc1)S(C)(=O)=O", + "CCOC(=O)c1cc2cc(NC(=O)C3CCCN3S(=O)(=O)c3ccc(Cl)cc3)ccc2s1", + "COC(=O)N(CC(=O)O)Cc1cccc(OCc2nc(-c3ccc(Cl)cc3)oc2C)c1", + "C=C1c2c(Cl)ccc(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12", + "CC(C)Oc1ncc(-c2nc(-c3cccc4c3ccn4CCCC(=O)O)no2)cc1Cl", + "NC(=O)NCCC[C@@H](NC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12)C(=O)O", + "CCCCc1nc(Cl)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1", + "CC1=C(c2ccccc2)S(=O)(=O)N=C1N1CCCN(C(=O)c2cc(F)cc(F)c2)CC1", + "Nc1nccc(C2CCCN(C(=O)c3cccc(NS(=O)(=O)c4ccc(F)c(F)c4)c3)C2)n1", + "C[C@@H]1CN(Cc2cn[nH]c2-c2ccc(C#N)cc2)CCN1c1ccc(C(F)(F)F)cn1", + "C=CC(=O)Nc1cc(C)ccc1Nc1nc(Nc2cc(OC)ncc2C)ncc1C(F)(F)F", + "CCOc1cc(=O)[nH]cc1-c1ccc(CC(=O)Nc2cc(C(C)(C)C(F)(F)F)on2)c(F)c1", + "CC1C(Cc2ccccc2)CCN1C(=O)c1cc(F)c2[nH]c(=O)ccc2c1", + "COC(=O)C1CC(Oc2ccccc2F)CN1C(=O)Cc1c[nH]c2ccccc12", + "Cc1cccc(NC(=O)N2CCc3nc(-c4ccc(F)cc4)ncc3C2)c1C", + "NC(=O)NCCC[C@@H](NC(=O)c1cc(-c2ccc(F)cc2)nc2ccccc12)C(=O)O", + "O=C(NCc1cccs1)Nc1ccc2c(c1)N(C(=O)c1ccccc1)CCC2", + "Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CCC(=O)N3)oc2ccccc12", + "COc1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2cccnc2)cc1", + "O=C(Nc1ccccc1C(=O)NC1CCCCNC1=O)c1cc2ccccc2s1", + "C#Cc1cccc(Nc2ncnc3cc4c(cc23)OCCOCCOCCO4)c1", + "COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN1Cc2ccccc2C1=O", + "COc1ccc2c(ccn2CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c1", + "Cc1ccc(CNS(=O)(=O)c2ccc3c(c2)C(=O)N(C)c2ncccc2O3)cc1C", + "CCN1C(=O)c2cc(S(=O)(=O)NCc3cccc(C)c3)ccc2Oc2cccnc21", + "O=C1CCc2ccc(OCC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)cc2N1", + "CCOC(=O)c1ccc(NC(=O)c2nn(-c3ccc(C)cc3)c(=O)cc2OC)cc1", + "CCCN1C(=O)c2cc(S(=O)(=O)Nc3ccccc3OC)ccc2Oc2cccnc21", + "O=C(NCCc1c[nH]c2ccccc12)C1CC(=O)N(c2n[nH]c3ccccc23)C1", + "Cc1ccc(-n2nnnc2CNC(=O)COc2ccc3ccccc3c2)cc1C", + "Nc1c(C(=O)N2CCN(C3c4ccccc4-c4ccccc43)CC2)[nH]c(=O)[nH]c1=O", + "Cc1cc(/C=N/NC(=O)c2ccncc2)c(C)n1-c1sc2c(c1C#N)CCCC2", + "CCCCc1c(O)[nH]c(-c2ccccc2)c(C(=O)c2ccccc2)c1=O", + "CCOc1ccc(C(=O)CCC(=O)Nc2cccc3ccccc23)cc1", + "Cc1c(CCC(=O)N[C@H](Cc2ccccc2)C(=O)O)c(=O)oc2cc(O)ccc12", + "COc1ccc2c(C)c(CCC(=O)NC(C(=O)O)c3ccccc3)c(=O)oc2c1", + "CSCC[C@@H](NC(=O)COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1)C(=O)O", + "CC(C)(C)c1ccc(-c2nc3nc(CNc4ccc(Br)cc4)cc(=O)n3[nH]2)cc1", + "CC1(C)CCC(C)(C)c2c1cc(C(=O)Nc1cc(F)c(C(=O)O)c(F)c1)c(O)c2Cl", + "O=C(NCc1ccc2c(c1)CCCN2C(=O)C1CCC1)c1cc(F)ccc1Cl", + "O=C(CN1CCC2(CC1)NC(=O)N(Cc1ccc(Cl)cc1)C2=O)Nc1ccccc1F", + "COc1ccc(Cl)cc1NC(=O)N1CCCC(c2nnc(Cc3ccc(F)cc3)o2)C1", + "CCCc1nn(C)c(C(=O)Nc2ccc(C(=O)c3ccc(C)cc3)cc2)c1Cl", + "O=c1ccc(-c2ccc(Cl)cc2)nn1CCNS(=O)(=O)c1ccc2c(c1)CCCC2", + "COc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCc3ccc(Cl)cn3)cc2)cc1", + "O=C(CS(=O)(=O)c1cn(CC(=O)N2CCCC2)c2ccccc12)Nc1cccc(Cl)c1", + "CCNC(=O)C[C@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc21", + "COc1ccc(Cl)cc1NC(=O)C1CCCN(C(=O)c2cc(-c3ccccn3)n[nH]2)C1", + "CCc1nnc(NC(=O)CSc2nnc(CNc3ccc(C)c(Cl)c3)n2-c2ccccc2)s1", + "O=C(NCC(O)(c1ccsc1)c1ccco1)C1(c2ccc(Cl)cc2)CCCC1", + "COc1cc(NC(=O)COc2cc3oc(=O)c(C)c(C)c3cc2Cl)cc(OC)c1OC", + "CCn1cc(-c2cccc(C(F)(F)F)c2)c2sc(C(N)=NC3CCS(=O)(=O)CC3)cc2c1=O", + "COCCOc1ccc(C2NC(=O)NC(C)=C2C(=O)Nc2ccccc2C(F)(F)F)cc1", + "CCc1c(C(=O)N(CC)CC(=O)Nc2c(F)cccc2F)nnn1Cc1ccc(F)cc1", + "O=C(Nc1ccc(CN2CCCC2=O)cc1)C1CC(=O)N(c2ccccc2F)C1", + "O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1", + "COC(=O)c1c(NCCN2CCCc3ccccc32)c2cc(F)ccc2[nH]c1=O", + "Cc1ccc(CN2C(=O)NC3(CCCN(C(=O)c4cccc(F)c4)C3)C2=O)cc1", + "COc1ccc(CN(C(=O)c2cc(S(=O)(=O)Nc3ccccc3F)c[nH]2)C2CC2)cc1", + "CNC(=O)c1cccc(Nc2nccc(N3CC(Oc4ccc(F)cc4C)C3)n2)c1", + "NC(=O)c1cc(NC(=O)N2CCCCCC2c2noc(-c3ccccc3)n2)ccc1F", + "C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCOC)cc3)ncc2F)c1", + "CCCc1nc2c3cc(OC)c(OC)cc3n(CC(=O)Nc3ccc(F)cc3)c(=O)n2n1", + "C[C@@H]1CN2c3c(cc4c(N5C(=O)OC[C@@H]5C)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1", + "CCC(C(=O)Nc1ccc(Cc2ccncc2)cc1)c1ccccc1", + "CC(=O)Nc1ccc(C)c(C(=O)N[C@H](C)c2cccc3ccccc23)c1", + "CCOc1ccc(C(Cc2ccccc2)NC(=O)c2ccncc2)cc1", + "CC(C)C(=O)Nc1cccc(NC(=O)Cc2cccc3ccccc23)c1", + "CCCOc1cccc(C(=O)Nc2ccc(Cc3ccncc3)cc2)c1", + "Cc1ccc(OCc2ccc(C(=O)NCc3cccnc3)cc2)cc1C", + "CC(=O)c1ccc(OCC(=O)NCc2sc(-c3ccccc3C)nc2C)cc1", + "Cc1ccc(COc2cccc(/C=N/NS(=O)(=O)c3ccc(C)cc3)c2)cc1", + "CC(C)(C(=O)NCc1cccc2c1CCOC2)N1C(=O)c2ccccc2C1=O", + "COC(c1ccccc1)(c1ccccc1)[C@H](Oc1nc(C)cc(C)n1)C(=O)O", + "O=C(CCc1ccc2c(c1)CCO2)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O", + "CC(=O)Nc1ccc(CC(=O)N2CCCC3(C2)OC(=O)c2ccccc23)cc1", + "COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)NCc2ccccc2)cc1", + "Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)CN(C(=O)c2ccco2)CC3)c(C)c1", + "COC(=O)c1ccc(NC(=O)CCCCCN2C(=O)c3ccccc3C2=O)cc1", + "CN(C)CCN1C(=O)C(=O)C(=C(O)c2ccccc2)C1c1ccc2c(c1)OCO2", + "CCCOc1cccc(C(=O)Nc2cc(NC(=O)c3ccco3)ccc2OC)c1", + "COc1cccc(-c2nc(CC(=O)N[C@@H](Cc3ccccc3)C(=O)O)cs2)c1OC", + "COc1ccc(-c2nc(CC(=O)N[C@@H](Cc3ccccc3)C(=O)O)cs2)cc1OC", + "COc1cc(OC)nc(O[C@H](C(=O)O)C(OC)(c2ccccc2)c2ccccc2)n1", + "C=C1c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12", + "Cc1cc(C#N)ccc1C(=O)N1CCC(Cc2nc3ccccc3[nH]2)CC1", + "CCc1cc(-c2[nH]nc(N)c2-c2nc(C)cs2)c(O)cc1OCc1ccccc1", + "Cc1cc(C)nc(SCc2ccc(C(=O)NCCc3c[nH]c4ccccc34)o2)n1", + "Cc1c(NC(=O)c2cnn(-c3ccccc3)c2)cccc1C(=O)N1CCOCC1", + "O=C1Nc2ccccc2OC1CC(=O)N1CCC(c2c[nH]c3ncccc23)CC1", + "CC1Oc2ccccc2N(CC(=O)NCc2ccccc2Cn2ccnc2)C1=O", + "COCc1cc(=O)n(CC(=O)Nc2ccc3c(c2)CCC3)c(-c2ccncc2)n1", + "Cc1nn(CCNC(=O)Cn2c(=O)oc3ccccc32)c(C)c1-c1ccccc1", + "O=C1Nc2ccc(CN3C(=O)CSC3=O)cc2/C1=C/c1cc(CN2CCOCC2)c[nH]1", + "COC(=O)c1cccc(C(=O)NC2CCN(C(=O)c3cc(-c4cccs4)[nH]n3)CC2)c1", + "COc1ccc(S(=O)(=O)c2c(N)n(CC3CCCO3)c3nc4ccccc4nc23)cc1", + "COc1ccc(N2CC(c3nnc(NC(=O)COc4ccc(C)cc4)o3)CC2=O)cc1", + "Cn1ccc(C(=O)N2CCCCC2C(=O)Nc2nc3cc4c(cc3s2)OCCO4)cc1=O", + "COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccc(O)cc3)cc(=O)c2c1O", + "O=C(/C=C/c1ccccc1)OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O", + "COc1c(O)cc2c(c1O)C(=O)OC(C)C2Oc1cc2c(c(O)c1OC)C(=O)OC(C)C2O", + "COc1cc(O)c2c(=O)c(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(-c3ccc(O)cc3)oc2c1O", + "COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(-c3ccc(O)c(O)c3)cc(=O)oc2c1", + "COc1cc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c(O)c1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O", + "COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2occ(-c3ccc(O)cc3)c(=O)c2c1O", + "COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O", + "COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O", + "COc1c(-c2ccc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)oc2cc(O)cc(O)c2c1=O", + "COc1cc(O)c2c(=O)c(OC3OC(CO)C(O)C(O)C3O)c(-c3ccc(O)c(O)c3)oc2c1", + "COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2OC2OC(CO)C(O)C(O)C2O)ccc1O", + "O=C(/C=C/c1ccc(O)cc1)OCC1OC(OC(=O)c2cc(O)c(O)c(O)c2)C(O)C(O)C1O", + "COc1c(O)cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1O", + "COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c1O", + "CC(C)(C)c1cc(OC(=O)Cc2cccc3ccccc23)ccc1O", + "COc1cc(C2c3cc4c(c(O)c3CC3COC(=O)C32)OCO4)cc(OC)c1OC", + "COc1ccc(-c2coc3c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)ccc3c2=O)cc1", + "CC1(C)c2nc(-c3ccc(F)cc3)c(Nc3ccc(Cl)cc3)n2CCN1C(=O)CN", + "COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC(=O)N1CCN(C)C[C@H]1C", + "O=C(CCc1c[nH]c2ccccc12)N1CCC(O)(c2ccc(Cl)cc2)CC1", + "CCOC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)COc1ccc(Cl)c(C)c1", + "O=C(Cn1cc(S(=O)(=O)Cc2ccccc2Cl)c2ccccc21)NCC1CCCO1", + "CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12", + "COc1ccc(NC(=O)Cn2c(Nc3cc(C)cc(C)c3)nc(C)cc2=O)cc1Cl", + "CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1", + "Cc1cc(Nc2ccccc2)nc(N2CCN(C(=O)Nc3ccc(Cl)cc3)CC2)n1", + "NC(=O)c1c(NC(=O)C2CCCN(C(=O)c3cc(F)cc(F)c3)C2)sc2c1CCCC2", + "CCN(CC)C(=O)Cn1cc(S(=O)(=O)CC(=O)Nc2ccc(F)cc2F)c2ccccc21", + "CN(C)C(=O)c1cccnc1N1CCC(c2ncc(-c3ccc(F)c(F)c3)[nH]2)CC1", + "CC1(C)c2nc(-c3ccc(F)cc3)c(Nc3ccc(F)cc3)n2CCN1C(=O)CN", + "C[C@H](NC(=O)CCC(F)(F)F)C(=O)N[C@@H]1C(=O)N(CCO)c2ncccc2-c2ccccc21", + "O=C(NCCc1c[nH]c2ccc(F)cc12)C1(c2ccccc2)CCOCC1", + "COc1ccc(F)cc1S(=O)(=O)NCC(c1cccs1)N1CCc2ccccc2C1", + "C[C@@H](c1ccc(-c2ccccc2)c(F)c1)c1cc(/N=C(\\N)N2CCOCC2)on1", + "CCS(=O)(=O)N1CCCc2cc(NC(=O)c3cc(-c4ccc(F)cc4)nn3C)ccc21", + "CCCC(=O)N(Cc1cccc2[nH]ccc12)Cc1cccc2[nH]ccc12", + "Cc1ccc(NC(=O)N2CCn3cccc3C2c2ccccc2)cc1C", + "Cn1c(=O)ccc2ccc(NC(=O)NC3(C)CCCc4ccccc43)cc21", + "CC1CN(C(=O)CCCc2nc3ccccc3c(=O)[nH]2)Cc2ccccc21", + "COCCn1c(C(=O)NCCc2c[nH]c3ccccc23)cc2ccccc21", + "COCCn1cc(C(=O)NCCc2c[nH]c3ccccc23)c2ccccc21", + "CC(C)CCN1C(=O)CCc2cc(NC(=O)c3ccc(C#N)cc3)ccc21", + "Cc1cccc(NC2=NC(=S)N(c3cccc(C(=O)O)c3)C23CCCCC3)c1", + "COc1cccc(Nc2cc(C(=O)N3CCSCC3)nc3ccc(C)cc23)c1", + "CC(=O)Nc1c(C)ccc(CNC(=O)CSc2nc(-c3ccccc3)cs2)c1C", + "O=C1Cc2cc(CCCC(=O)Nc3ccccc3N3CCCC3=O)ccc2N1", + "CC(C)Cn1nc(CC(=O)NCC(=O)c2ccccc2)c2ccccc2c1=O", + "COc1cn(CC(=O)N2CC=C(c3c[nH]c4ccccc34)CC2)c(C)cc1=O", + "Cc1cccc(-c2cc3ccc(N(C)C)cc3c(NC(=O)CCC(=O)O)n2)c1", + "COc1cccc(C(=O)Nc2c3c(nn2-c2cc(C)cc(C)c2)CSC3)c1OC", + "CC(C)(C)OC(=O)N1CCc2cccc(C(=O)Nc3nc4ccccc4s3)c2C1", + "O=C(CSc1nc(-c2ccccc2)[nH]c1S(=O)(=O)c1ccccc1)N1CCCCC1", + "CC(=O)NS(=O)(=O)c1ccc(N=c2ssc3c2-c2cc(C)ccc2N(C)C3(C)C)cc1", + "C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1", + "CC(C)C[C@H](NC(=O)Cn1nc(-c2cccc3ccccc23)ccc1=O)C(=O)O", + "COC(=O)c1ccc(N=C2SC(C(=O)NCCc3ccccc3)CC(=O)N2C)cc1", + "Cc1cc2c(cc1S(=O)(=O)N1CCCC1C(=O)N1CCc3ccccc31)OCC(=O)N2", + "COc1cc(NC(=O)C2C3C=C[C@]4(CN(c5cc(C)on5)C(=O)C24)O3)cc(OC)c1OC", + "CC1(C)CNc2cc(NC(=O)c3cccnc3NCc3ccncc3)ccc21", + "O=C(O)CCNc1cc(N2CCc3ccccc3CC2)nc(-c2cccnc2)n1", + "O=C(O)CCNc1cc(N2CCc3ccccc3CC2)nc(-c2ccccn2)n1", + "COc1cccc(C2N=C(Nc3ccc(C)cc3C)Nc3nc(C)cc(=O)n32)c1", + "CC(C)[C@@H](C(=O)NCCc1c[nH]c2ccccc12)n1nnc2ccccc2c1=O", + "O=C(O)c1ccccc1Nc1ccnc(Nc2ccc(N3CCCCC3)cc2)n1", + "O=C(O)c1cccc(Nc2ccnc(Nc3ccc(N4CCCCC4)cc3)n2)c1", + "CSc1cccc(NC(=O)C2CCN(C(=O)c3cc(-c4ccncc4)n[nH]3)CC2)c1", + "COc1cccc2cc(-c3nnc(SCC(=O)Nc4ccccc4C(C)C)n3N)oc12", + "CC1(c2ccc(CNC(=O)Nc3ccc(N4CCCC4=O)cc3)cc2)NC(=O)NC1=O", + "Cc1ccccc1-c1nc2cnccn2c1NCCC(=O)NC(C)c1cccs1", + "CCn1c(SCC(=O)NCCc2ccccc2)nnc1-c1c[nH]c2ccccc12", + "CN1CCN(c2nc(Nc3ccccc3)c3cnn(-c4ccccc4)c3n2)CC1", + "Cc1cc(C)n(-c2cc(NCCNC(=O)c3sc(-c4ccccc4)nc3C)ncn2)n1", + "CCn1c(SCC(=O)Nc2nnc(SCc3cccc(C)c3)s2)nnc1-c1ccc(N)cc1", + "CC(O)(CCc1ccccc1)CNC(=O)c1cccc2ccccc12", + "CCCCc1c(O)cc(-c2ccccc2)n(Cc2ccccc2)c1=O", + "COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC1CCN(C)CC1", + "COc1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)NC2CCCCC2)cc1Br", + "CC(C)c1ccc(Nc2nc(Nc3ccc(F)c(Cl)c3)nc(N3CCOCC3)n2)cc1", + "Cc1cccc(NC(=O)CCc2nc3cc(Cl)ccc3n(CC(C)C)c2=O)c1", + "O=c1[nH]c2ccccc2n1CCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1", + "CNC(=O)N1CCCC(c2cccc(C(=O)NCc3ccc(C(F)(F)F)cc3)c2)C1", + "Cn1c(CN2CCN(CC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)nc2ccccc21", + "CCS(=O)(=O)N1CCCc2cc(NC(=O)C3CC(=O)N(c4ccc(F)cc4)C3)ccc21", + "CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2ccccn2c1C(=O)N/N=C/c1cccc(F)c1", + "CCn1nccc1C(=O)NC1CCN(c2nc3c(s2)c(C)nn3-c2ccc(F)cc2)CC1", + "O=C(O)CN(CC(=O)O)c1ccccc1OCCOc1ccccc1N(CC(=O)O)CC(=O)O", + "O=C(NCCc1c[nH]c2ccccc12)C1(c2ccccc2)CCOCC1", + "CCOc1ccccc1CCNC(=O)/C=C/c1c[nH]c2c(OC)cccc12", + "COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1c(C)cc(C)cc1C", + "CC(C)c1cccc2c(=O)c(C(=O)N[C@H](CO)Cc3ccccc3)c[nH]c12", + "CC(C)[C@H](NC(=O)Cn1ccc2ccc(OCc3ccccc3)cc21)C(=O)O", + "CC(C)[C@H](NC(=O)Cn1ccc2cc(OCc3ccccc3)ccc21)C(=O)O", + "O=S(=O)(Nc1ccc(S(=O)(=O)NC2CCCCC2)cc1)c1ccc2ccccc2c1", + "CCOc1cc([C@@H](CS(C)(=O)=O)N2C(=O)c3cccc(NC(C)=O)c3C2=O)ccc1OC", + "CCOc1cc([C@H](CS(C)(=O)=O)N2C(=O)c3cccc(NC(C)=O)c3C2=O)ccc1OC", + "CCOc1cc(C(CS(C)(=O)=O)N2C(=O)c3cccc(NC(C)=O)c3C2=O)ccc1OC", + "C[C@H]1c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21", + "CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12", + "CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12", + "Cc1cccc(C)c1NC(=O)CNC(=O)c1cnn(Cc2ccccc2)c1C", + "CC(=O)c1cccc(NC(=O)Cn2cc(-c3ccc(C)cc3)c(N(C)C)n2)c1", + "CC(C)c1ccc(-c2nc(C(=O)NCCC(=O)NCc3cccnc3)cs2)cc1", + "COc1ccccc1N1CCN(C(=O)Cc2csc(Nc3ccccc3)n2)CC1", + "CCc1nn2c(CNS(=O)(=O)Cc3ccc(C)c(C)c3)c(-c3ccccc3)nc2s1", + "COc1ccccc1CNC(=O)C1CCCN(C(=O)c2ccc3[nH]ncc3c2)C1", + "CN(Cc1ccc(C(=O)NC2CC2)cc1)C(=O)c1cccc(N2CCNC2=O)c1", + "COc1cccc(C(=O)NCC(=O)N2CCC(c3c[nH]c4ncccc34)CC2)c1", + "CC(=O)Nc1nc2ccc(-c3cnc(C)c(NC(=O)OC4CCCCC4)c3)cc2s1", + "CS(=O)(=O)N1CCN(c2ccccc2NC(=O)CSc2nc(-c3ccccc3)cs2)CC1", + "COCCNC(=O)c1c(NC(=O)c2cc(-c3ccccc3O)n[nH]2)sc2c1CCCC2", + "COc1ccc(C2C(C(=O)Nc3cccc(C(=O)NC(N)=O)c3)CCC(=O)N2C)cc1", + "Cc1cc(C)cc(OCC(=O)Nc2nonc2NC(=O)COc2cc(C)cc(C)c2)c1", + "COC(=O)C1CCN(C(=O)c2cn(C)c3c(=O)n(Cc4ccccc4)c(=O)[nH]c23)CC1", + "c1cc(OCCN2CCCCC2)cc(-c2n[nH]c3ccc(-c4ncn[nH]4)cc23)c1", + "C[C@H]1CCCN1Cc1nc2ccc(NC(=O)c3ccc4c(cnn4C)c3)cc2[nH]1", + "Cn1nc2c(c1NC(=O)C(=O)N1CCc3c(cnn3-c3ccccc3)C1)CCCC2", + "CCc1ccccc1-n1nnnc1SCC(=O)NCCc1c[nH]c2cc(OC)ccc12", + "COc1ccc2c(CCNC(=O)C(C)Sc3nnnn3-c3cccc(C)c3)c[nH]c2c1", + "CC1CCCN(c2nn3c(C(=O)NCCc4c[nH]c5ccccc45)cc(=O)nc3s2)C1", + "COc1ccc(C2C(C(=O)NCc3nnnn3-c3ccccc3)CCC(=O)N2C)cc1", + "Nc1c(C(=O)NCc2ccco2)c2nc3ccccc3nc2n1CCN1CCOCC1", + "COC(=O)c1ccc(Nc2nc(Nc3cccc(OC)c3)nc(N3CCOCC3)n2)cc1", + "O=C(CCc1nnc2ccc(NCc3ccco3)nn12)N1CCN(c2ccccn2)CC1", + "CN(C)c1nc(N)nc(CSc2nnc(CCc3ccccc3O)n2-c2ccccc2)n1", + "COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1", + "O=C(/C=C/c1ccc(O)c(O)c1)OCc1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O", + "COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1O", + "CSc1ccc(C(=O)/C=C/c2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1", + "C/C=C/C1=CC2=C(CO1)C(=O)C(C)(O)C(OC(=O)c1c(C)cc(OC)cc1O)C2", + "C/C=C/C1=CC2=C(CO1)C(=O)C(C)(OC(=O)c1c(C)cc(O)cc1OC)C(O)C2", + "C=CC1(C)CC(=O)C(C(CO)COC(C)=O)C12C(=O)Oc1cccc(C)c1C2=O", + "C/C=C/C1=CC2=C(CO1)C(=O)[C@](C)(O)[C@H](OC(=O)c1c(O)cc(OC)c(O)c1C)C2", + "COC1(CC(O)C(=O)O)C(=O)c2c(O)c3c(c4c(C)cc(O)c1c24)OC(C)C3(C)C", + "COc1c(O)ccc2c1C(=O)c1c(O)cc(C)cc1[C@@H]2[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O", + "COc1cccc(/C=N/NC(=O)C2CCN(Cc3ccc(F)cc3Cl)CC2)c1OC", + "Cc1cnc(NC2CCOCC2)nc1-n1cnc(C(=O)N[C@H](CN)c2cc(F)cc(Cl)c2)c1", + "Cc1c(CCC(=O)O)ccc(OCc2cc(Cl)cc3c2OC(C)(C)C3)c1C", + "CC(C)(O)C1CCC(Nc2ccc3ncc(-c4cccc(C(F)(F)F)c4)n3n2)CC1", + "CC1(C(=O)NCc2cccc(F)c2)CCCN(C(=O)CSc2ccccc2)C1", + "Cc1cccc(OCC(=O)NC2CCCC(OC(=O)Nc3ccc(F)cc3)C2)c1", + "COc1ccc(C(=O)NC2CCCC(OC(=O)Nc3ccc(F)cc3)C2)c(OC)c1", + "Cc1[nH]c(/C=C2\\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NCCN1CCCC1", + "COc1cc(N2CCOCC2)ccc1Nc1ncc(F)c(Nc2ccccc2NS(C)(=O)=O)n1", + "CCOc1cccc2[nH]cc(CC(=O)NCC3(c4ccccn4)CCC3)c12", + "O=C(CCC1CCNC1)Nc1ccc(C(=O)N2CCc3ccccc32)cc1", + "Cc1cc(C)c(NC(=O)CC2SC(Nc3ccc(C)c(C)c3)=NC2=O)c(C)c1", + "O=C(NCc1cccc(NC(=O)C2CCC2)c1)NC1c2ccccc2CC1O", + "CN(C)C(=O)Cc1ccc(NC(=O)C2CCCN2C(=O)c2ccccc2)cc1", + "O=C(/C=C/c1ccc(CN(CCO)CCc2c[nH]c3ccccc23)cc1)NO", + "COc1ccc(CNC(=O)[C@H](NC(=O)c2cc3ccccc3[nH]2)C(C)C)cc1", + "CCc1ccc(NC(=O)Cn2c(C(C)C)nc3cc4c(cc32)OCCO4)cc1", + "Cc1cc(C)c(NC(=O)CSc2nnc(COc3c(C)cccc3C)o2)c(C)c1", + "O=C(NC1CCN(C(=O)c2ccoc2)CC1)C1CCCN1C(=O)c1ccccc1", + "CCOC1CC(NC(=O)c2cccc(NC(=O)c3cccnc3)c2)C12CCCO2", + "COc1ccc(C(=O)N2CCCC2)cc1NC(=O)N[C@H]1c2ccccc2C[C@H]1O", + "CCOc1ccccc1C(=O)N1CCCC1C(=O)Nc1cccc(C(=O)NC)c1", + "COc1cc(NC(=O)Nc2ccc3c(c2)CCCN3C(=O)C2CC2)cc(OC)c1", + "O=C(CC1NC(=O)N(CCc2ccccc2)C1=O)N[C@H](CO)Cc1ccccc1", + "CC(=O)Nc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCCc2c[nH]c3ccccc23)cc1", + "CCOc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc4[nH]c(=O)sc4c3)CC2)cc1", + "COC(=O)c1cc(OC)c(OC)cc1NC(=O)NCCc1c[nH]c2ccc(OC)cc12", + "COc1ccc(N2C(=O)C(C)(C)CS2(=O)=O)cc1S(=O)(=O)NCCc1c[nH]c2ccccc12", + "CN(C)CCCn1cnc2cc(NC(=O)Cc3c[nH]c4ccccc34)ccc21", + "Cc1[nH]c2ccccc2c1CC(=O)NC(CC(C)C)c1nnc2ccccn12", + "C=CC(C)(C)C12CC3C(=O)NC(Cc4cnc[nH]4)C(=O)N3C1Nc1ccccc12", + "Cc1ccc2nc(N3CCS(=O)(=O)c4ccccc4C3)nc(NCC3(N)COC3)c2c1", + "CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=S)N1CCN(c2ccccn2)CC1", + "CC(=O)N1CCC(NC(=O)C2CCCCN2C(=O)c2ccc(=O)[nH]n2)c2ccccc21", + "CNC(=O)Nc1cc(Oc2cncc(C)c2)c(-c2ccc(OCC(C)(C)O)nc2)cn1", + "COc1ccc(-c2cc3nc4c(c(=O)n3[nH]2)CCN(C(=O)NCC2CCCO2)C4)cc1", + "Cc1ccccc1OCC(O)Cn1c(NCc2ccco2)nc2c1c(=O)n(C)c(=O)n2C", + "CC(C)C(NC(=O)c1ccccc1-n1cnnn1)c1nc2ccccc2n1C(C)C", + "CCOc1ccccc1NC(=O)N1CCN(c2ccc(Nc3cccnc3)nn2)CC1", + "CN1CCN(Cc2ccc(NC(=O)c3[nH]ncc3Nc3ncnc4[nH]ccc34)cc2)CC1", + "CC1(C)CCC(C)(C)c2cc(NC(=O)c3ccc(C(=O)O)cc3)ccc21", + "CC1(C)CCC(C)(C)c2cc(C(=O)Nc3ccc(C(=O)O)cc3)ccc21", + "Cc1cccc(C2(NC(=O)C3CCS(=O)(=O)c4ccccc43)CCCC2)c1", + "CC1(C)CCc2cc(CC(=O)N[C@@H](Cc3ccccc3)C(=O)O)ccc2O1", + "C[C@H](C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)CCC(=O)O)C(=O)O", + "COc1ccc([C@@]2(O)c3c(ccc(CC=C(C)C)c3O)NC(=O)[C@@H]2OC)cc1", + "COc1cc(NC(=O)Cn2c3ccc(Cl)cc3c(=O)n2C(C)(C)C)cc(OC)c1OC", + "CC(=O)Nc1sc2c(c1C(c1ccc(OC(F)F)cc1)N1CCOCC1)CCCC2", + "O=c1[nH]c(N2CCC3(CC2)CN(CCO)c2cc(F)cc(F)c23)nc2c1CCCC2", + "O=C(CSc1nc(=O)n(CCN2CCOCC2)c2c1CCCC2)Nc1ccc(F)c(F)c1", + "Cc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc(C(=O)NCC(C)(C)C)cn1", + "O=C(Nc1ccc(SCCCC(=O)N2CCN(c3ccccc3F)CC2)nn1)C1CC1", + "CC1CCN(C(=O)C2CCCN(C(=O)c3nnc(C(=O)Nc4ccc(F)cc4)s3)C2)CC1", + "Cc1cc(C)cc(C(O)CNC(=O)C2(c3ccc(F)cc3)CCOCC2)c1", + "COc1ccc(NC(=O)c2ccc(C(C)(C)C)cc2)cc1N1CCCC1=O", + "CCOc1ccc(C(=O)Nc2ccc3c(c2)N(C(=O)C(C)C)CCC3)cc1", + "CCc1cccc(OCC(=O)Nc2cccc(C(=O)N3CCCCC3)c2)c1", + "O=C(c1ccccc1)N1CCCc2ccc(NS(=O)(=O)C3CCCCC3)cc21", + "Cc1ccc(N2CC(CNS(=O)(=O)c3ccc4c(c3)CCCC4)CC2=O)cc1", + "CCc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCCc2c[nH]c3ccccc23)cc1", + "CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)C2CCCCC2C(=O)O)cc1", + "COC1(CNC(=O)C2c3ccccc3Oc3ccccc32)CCN(S(C)(=O)=O)CC1", + "COc1ccc(C(=O)N2CCc3cc(S(=O)(=O)NC4CCCC4)ccc32)c(OC)c1", + "CCOc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCCc2c[nH]c3ccccc23)cc1", + "COc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCCc2c[nH]c3ccccc23)cc1C", + "O=C(CCNC(=O)C1CCCN1C(=O)Cc1ccccc1)NCc1cccnc1", + "O=C(CNC(=O)C1CCCN(C(=O)c2ccncc2)C1)NCCc1ccccc1", + "COc1ccc(NS(=O)(=O)c2cc(-c3nc(C)c(C(=O)N4CCCC4)s3)n(C)c2)c(OC)c1", + "CCCNC(=O)c1cn2ncnc(Nc3cc(C(=O)NC4CC4)ccc3C)c2c1C", + "O=C(C1CCN(S(=O)(=O)c2ccc(-c3ccn[nH]3)o2)CC1)N1CCN(c2ccccn2)CC1", + "COc1cc(O)c(C(=O)CCc2ccc(O)cc2)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1", + "COc1ccc(CCC(=O)c2c(O)cc(O)cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1", + "O=C(OC1C=C(CO)C2C(OC3OC(CO)C(O)C(O)C3O)OC=CC12)c1ccc(O)cc1", + "O=C(OCC1=C[C@@H](O)[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12)c1ccc(O)cc1", + "O=C(O[C@H]1[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@@]2(CO)O[C@@H]12)c1ccc(O)c(O)c1", + "O=C(O)c1cc(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc2c1O", + "CC1=C(C)C(=O)C(C(CCCCCC(=O)O)c2ccccc2)=C(C)C1=O", + "COC1=C(C)C(=O)c2c(cc(O)c3c2OC(C)C3(C)CCC=C(C)C)C1=O", + "COc1cc2c(c(OC)c1CC=C(C)C)C[C@H](c1ccc(O)cc1O)CO2", + "CCCc1c(OCCCOc2ccc(OCC(=O)O)cc2)ccc(C(C)=O)c1O", + "CCCC1=CC2=C(CO1)C(=O)C(C)(O)C(OC(=O)c1c(C)cc(OC)cc1O)C2", + "COc1c(C)c(O)c(C)c(C)c1C(=O)Oc1c(C)c(C)c(C(=O)O)c(OC)c1C", + "CCCC1=CC2=C(CO1)C(=O)C(C)(OC(=O)c1c(C)cc(OC)cc1O)C(O)C2", + "CCCC(=O)c1c(O)c(C)c(O)c(CC2=C(O)C(C)(C)C(=O)C(C(C)=O)=C2O)c1O", + "COC(=O)N[C@@H](C)CNc1nccc(-c2cn(C(C)C)nc2-c2cc(Cl)cc(NS(C)(=O)=O)c2F)n1", + "CC(C)C[C@@H](C(=O)Nc1ccn(C[C@@H](O)CO)n1)N1CC(Oc2ccccc2Cl)=CC1=O", + "CC(F)(F)c1ccc(Cn2cc(CCNC(=O)C34CCC(C(=O)O)(CC3)CC4)nn2)nc1", + "CN(C)CCCn1c2c(c(SCC(=O)Nc3ccc(OC(F)(F)F)cc3)nc1=O)CCCC2", + "CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\\C(=O)Nc3ccc(F)cc32)c1C", + "CC(C)C[C@H](NC(=O)CCCc1ccccc1)c1nc2ccccc2[nH]1", + "CC1CCN(C(=O)c2cc3c(s2)CCC(C(=O)NCc2cccnc2)C3)CC1", + "NC(=O)c1c(NC(=O)C2CCCCC2)sc2c1CCN(Cc1ccccc1)C2", + "COc1ccc2[nH]cc(CCNC(=O)CC3(n4cccc4)CCOCC3)c2c1", + "Cc1cc(C)c2c(c1)N(CC(=O)N1c3ccc(S(N)(=O)=O)cc3CC1C)CCC2", + "COCCOC1CCC(Nc2cc(=O)n(C)c3ccc(-c4cncs4)cc23)CC1", + "Cc1cc(Oc2ccncc2)ccc1NC(=O)NCC12CCC(CO)(CC1)OC2", + "Cc1cc(C)c(C(=O)N2CCC(CC(=O)NCc3ccc4c(c3)OCO4)CC2)[nH]1", + "CCOC(=O)Nc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1", + "COC(=O)c1cc(S(=O)(=O)N2CCCC2C(=O)Nc2cccc3c2CCCC3)cn1C", + "CCCCN1C(SCC(=O)NCc2cccc(OC)c2OC)=NS(=O)(=O)c2ccccc21", + "CCn1cccc1-c1noc(CNC(=O)c2ccc(CN3CCCCC3)cc2)n1", + "Cn1c(=O)c2cc(C(=O)Nc3ccc(CCN4CCOCC4)cc3)n(C)c2n(C)c1=O", + "COc1ccc(-c2cc3c(C)nc(N)nc3n(C3CCC(OCCO)CC3)c2=O)cn1", + "CCOc1ccc(NC(=O)Cn2c(N3CCOCC3)nc3cc(C)n(C)c3c2=O)cc1", + "CCS(=O)(=O)c1ccc(C(C)NC(=O)C2(c3cccc(C)c3)CCC2)cc1", + "CCOC(=O)c1cc(NC(=O)C(C)c2ccc(CC(C)C)cc2)ccc1O", + "COc1cc2c(cc1OC)C1CCCCC1OC2c1cccc(NS(C)(=O)=O)c1", + "C/C=C(/C=C(C)/C=C/C=C/C=C(\\C)C(=O)C12OC1C(O)(CCO)NC2=O)C(=O)OC", + "CC(=O)N[C@@H]1CCC[C@H](C(=O)Nc2cc(-c3cnn4c3CC(C)(C)C4)c(Cl)cn2)C1", + "CC(C)(C)[C@H](NC(=O)c1ccc(N)c(Cl)c1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C#N)CC(=O)O", + "O=C(NC1CCCCCC1)C1CC(=O)N(CCc2c[nH]c3ccc(F)cc23)C1", + "CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O", + "COc1ncc(Nc2ncc([C@@H](C)N3CCN(S(C)(=O)=O)CC3)cc2-c2nc(C)nc(N)n2)cc1F", + "COc1cccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)c1C", + "Cc1cc(C)c(S(=O)(=O)Nc2ccc3c(c2)N(C(=O)C(C)C)CCC3)cc1C", + "CC(C)(C)c1ccc(CN(C(=O)Nc2ccccc2)C2CCS(=O)(=O)C2)cc1", + "CCN(CC)S(=O)(=O)c1ccc(CNC(=O)C2(O)CCc3ccccc3C2)cc1", + "CCCS(=O)(=O)N1CCCc2cc(NC(=O)Cc3ccc(OCC)cc3)ccc21", + "CCCOc1ccc(S(=O)(=O)Nc2ccc3c(c2)N(C(=O)COC)CCC3)cc1C", + "COc1ccc(CCS(=O)(=O)NCC2CCN(C(=O)Oc3ccccc3)CC2)cc1", + "CCOc1cc(C(=O)Nc2ccc(N3CCCS3(=O)=O)cc2)cc(OCC)c1OCC", + "Cc1c(CCC(=O)NCC(=O)N[C@H](CC(C)C)C(=O)O)c(=O)oc2c(C)c(O)ccc12", + "CC1(C)CCc2[nH]c(=O)c(C(=O)NCc3ccc(N4CCCC4)nc3)cc2C1", + "O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1ccnc(NC2CCC2)c1", + "CC1CC(C)CN(C(=O)CSC2=Nc3ccccc3C3=NC(C(C)C)C(=O)N23)C1", + "Cc1ccc(NC(=O)NCC(c2ccc3c(c2)OCO3)N2CCN(C)CC2)cc1", + "CC(C)C(NC(=O)N1CCN(c2ccccc2)CC1)C(=O)Nc1ccc(O)cc1", + "CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)C1c1ccncc1", + "NC(N)=NCCC[C@H](NC(=O)COCC(c1ccccc1)c1ccccc1)C(=O)O", + "CCc1nn2c(c1-c1ccc(C)c(S(=O)(=O)N3CCCCCC3)c1)NC(=O)CCC2=O", + "O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c21", + "CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O)cccc12", + "CCCc1cc(N2CCN(C(=O)C(C)Oc3ccccc3)CC2)nc2nnc(C)n12", + "CC(C)Nc1cccnc1N1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1", + "CC(CO[C@@H]1O[C@H](COC(=O)/C=C/c2ccc(O)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O)C1(O)COC(=O)C1", + "O=C(O)CCc1cc2ccoc2cc1O[C@@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O", + "O=C(O)CCCCC(CCSCc1ccccc1)SCc1ccccc1", + "CCCCCCCc1ccc(CCc2cccc(O)c2C(=O)O)cc1", + "COc1c(C)c2c(c(O)c1C/C=C(\\C)CC/C=C(\\C)CCC(=O)O)C(=O)OC2", + "O=C(O)CCC/C=C\\C[C@@H]1[C@@H](/C=C/[C@@H](O)COc2cccc(Cl)c2)[C@H](O)C[C@@H]1O", + "CC(C(=O)N1CC(=O)Nc2cc(C(F)(F)F)ccc21)N1CCCC2(CCN(C)CC2)C1", + "CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O)Oc1ccccc1", + "O=C(Cn1ccc(=O)c2ccccc21)NCC1(N2CCOCC2)CCCCC1", + "CC(Oc1ccc(C(=O)Nc2c(C(C)C)cccc2C(C)C)cc1)C(=O)NN", + "COc1ccc(C2(C(=O)N[C@@H]3CC(Cn4ccnc4)C[C@H]3O)CCOCC2)cc1", + "COc1ccc(CN2CCC(NC(=O)c3c(C)cc(C)[nH]c3=O)CC2)cc1OC", + "CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC(C(=O)O)CC1", + "CC[C@@H](C)[C@H](NC(=O)C1CCC(Cn2c(=O)[nH]c3ccccc3c2=O)CC1)C(=O)O", + "CC(C)C[C@H](NC(=O)C1CCC(Cn2c(=O)[nH]c3ccccc3c2=O)CC1)C(=O)O", + "COC(=O)c1c(C)[nH]c(C(=O)N2CCC(CC(=O)NCc3ccc(C)o3)CC2)c1C", + "COc1cc(OC)cc(C(=O)NCCCS(=O)(=O)N2CCN(c3ccccc3)CC2)c1", + "CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N1CCC(C(=O)NCc2ccccc2)CC1", + "COc1ccc(CC(=O)NCCS(=O)(=O)N2CCN(c3ccccc3)CC2)cc1OC", + "CC(=O)Nc1ccc(SCCCC(=O)N2CCN(CCc3ccccc3)CC2)nn1", + "CCC(CC)C(=O)N1CCC(NC(=O)Nc2ccc(Oc3cccnc3)nc2)CC1", + "CCOC(=O)/C=C/C(=O)N(CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OCc1ccccc1", + "Cc1cc(N2CCOCC2)ccc1Nc1nc(NC2CCCCC2)c2[nH]cnc2n1", + "COc1ccc(C[C@H](N)C(=O)N[C@H]2[C@@H](O)[C@H](n3cnc4c(N(C)C)ncnc43)O[C@@H]2CO)cc1", + "O=C(O)Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc12", + "CCCCc1cc(=O)oc2c(C)c(OC(C)C(=O)N[C@@H](CCSC)C(=O)O)ccc12", + "CCC(C)C(C(=O)O)N1Cc2c(OCC=C(C)C)c(C)c(OC)c(C(=O)O)c2C1=O", + "Nn1c(SCC(=O)N(C2CCCCC2)C2CCCCC2)nnc1-c1ccc(Cl)cc1", + "COC(=O)C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)CF", + "Cc1[nH]c2c(C)cccc2c(=O)c1CN1CC2(C)CC1CC(C)(C)C2", + "CCOC(=O)C(CCc1ccccc1)N[C@@H](C)C(=O)N1CC2(C[C@H]1C(=O)O)SCCS2", + "CC1(O)CCN(C2CCN(C(=O)CCNC(=O)c3cc4ccccc4[nH]3)CC2)C1", + "CC(C)c1ccc(Cn2nccc2NC(=O)N2CCOC3(CCCOC3)C2)cc1", + "CC1=C(c2ccccc2)S(=O)(=O)N=C1N1CCCN(C(=O)NC2CCCCC2)CC1", + "CC1CCC(NS(=O)(=O)c2ccc3c(c2)c(=O)n(CC(=O)N2CCCC2)c(=O)n3C)CC1", + "O=C(NCc1ccco1)C1CCCN(S(=O)(=O)c2c[nH]c(C(=O)N3CCCCCC3)c2)C1", + "CC(C)(C)OC(=O)Nc1ccc(-c2cc(C(=O)NCCCCCCC(=O)NO)no2)cc1", + "CCCc1nn(C)c2c(=O)nc(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)[nH]c12", + "COc1cc(/C=C/C(=O)OCC2OC(OC3(CO)OC(CO)C(O)C3O)C(O)C(O)C2O)ccc1O", + "COc1cc(/C=C/C(=O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@]2(CO)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O", + "C[C@]12CCC(=O)C=C1C=C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)CCC(=O)O", + "Oc1cc(O)cc(CCCCCCCCCCc2cc(O)cc(O)c2)c1", + "CC(C)=CCc1cc(C(=O)O)cc(CCC(C)C(=O)/C=C/C(C)(C)O)c1O", + "C=C1C(=O)C23C(O)C1CCC2C12COC3(O)C(O)C1C(C)(C)CCC2OC(C)=O", + "C=CC1(C)CC(OC(=O)/C(C)=C\\COC(C)=O)C(C(=C)C(=O)O)C(O)C1C(=C)CO", + "Cc1cc(C)c(C(=O)N2CCC(CC(=O)NC(c3cccs3)C(C)C)CC2)[nH]1", + "CC(NC(=O)NC(CO)CC(O)C(C)(C)C)c1ccc(-c2ccncc2)cc1", + "COc1ccc2[nH]c(=O)c(CCC(=O)NCCCN3CCCC(C)C3)cc2c1", + "C[C@@H](O)[C@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(SC3CN(C4=NCCS4)C3)[C@H](C)[C@H]12", + "CCOc1ccc(NC(=O)N2C3CCC2CC(n2cc(C(C)(C)C)nn2)C3)cc1", + "CC(C)c1cc(CNc2nc(Nc3cc(C4CC4)[nH]n3)cc(N3CCN(C)CC3)n2)on1", + "C/C=C/[C@@H]1C=C[C@@H]2C[C@H](C)CC[C@H]2[C@]1(C)/C(O)=C1\\C(=O)[C@@H](CO)N(C)C1=O", + "CCCCCN(CCCCC)C(=O)C(CCC(=O)O)NC(=O)c1ccc(Cl)c(Cl)c1", + "CC(NC(=O)C(F)(F)C(F)(F)C(=O)NC(C)C1CC2CCC1C2)C1CC2CCC1C2", + "CCN(C1CCCCC1)S(=O)(=O)c1ccc(C(=O)Nc2cc(C)nn2C(C)C)cc1", + "CC(C)=CCc1cc(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)ccc1O", + "CC#CCC(C)[C@H](O)/C=C/[C@@H]1[C@H]2C/C(=C/CCCC(=O)O)C[C@H]2C[C@H]1O", + "C=C1[C@H]2CCC3[C@]4(C)CCC[C@@](C)(C(=O)O)C4CC[C@]3(C2)[C@H]1OC(C)=O", + "CC(=O)OC/C(=C/C(=O)O)CC[C@@H]1C(C)=CC(=O)[C@@H]2C(C)(C)CCC[C@@]12C", + "C=C1C(O)C(O)C2(CC3C(C)=CCC4C(C)(C(=O)O)CCCC34C)OC2C1O", + "CC(=O)OC/C(=C/C(=O)O)CCC1C(C=O)=CC(O)C2C(C)(C)CCCC12C", + "CC(=O)OC1C(O)C2C(C)C3=CC(=O)OC3(O)CC2C2(C)CCCC(C)(CO)C12", + "O=C(CCc1ccc(CN[C@H](C(=O)OC2CCCC2)C2CCCCC2)cn1)NO", + "Cc1[nH]c(C(=O)N2CCC(CC(=O)N3CCCC3)CC2)c(C)c1C(=O)OC(C)C", + "CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC(CC(=O)NCC3CCCO3)CC2)c1C", + "Cc1ccc(S(=O)(=O)N/N=C2\\C(C)CCC3(O)C(C)CCC(C(C)C)C23)cc1", + "C/C=C/C=C/C=C/C(=O)N(C)C(C(=O)NC(C)C(=O)N1CCCC1C(N)=O)C(C)C", + "COC(=O)c1c(C)[nH]c(C(=O)N2CCC(CC(=O)NCCN3CCOCC3)CC2)c1C", + "CCC(C)NC(=O)CN1CCN(C(=O)c2ccc(S(=O)(=O)NCC3CCCO3)cc2)CC1", + "CC(=O)O[C@@H]1C(=O)C(C)=C(CCC(C)CC(=O)O)[C@@]2(C)CCCC(C)(C)C12", + "CC(=O)OC/C(=C/C(=O)O)CC[C@@H]1C(CO)=CC[C@@H]2C(C)(C)CCC[C@@]12C", + "CC(=O)OCC1=CC(=O)CC2C1(C)CCC(C)C2(C)CCC(C)CC(=O)O", + "CC(=O)OC(CCCCCCCCCC(C)O)Cc1cc(O)cc(O)c1C(=O)O", + "C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](OC(C)=O)[C@H](O)[C@@]2(C)O1", + "Cc1[nH]c(C(=O)N2CCC(CC(=O)NC3CCCCCC3)CC2)c(C)c1C", + "CCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O", + "C=C1CCC2C(C)(COC(C)=O)CCCC2(C)C1CCC(C)CC(=O)O", + "CCCC[C@H](C)C[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCC/C=C/C(=O)O", + "CC(=O)OC1C(O)C(C)=C(CCC(C)CC(=O)O)C2(C)CCCC(C)(C)C12", + "CC(=O)O[C@@H]1[C@H]2CC[C@H]3[C@@](C)(O)[C@@H]4C[C@H](O)C(C)(C)[C@@]4(O)[C@H](O)C[C@@]13C[C@@]2(C)O", + "CCC(O)CC1CCC(C(C)C(=O)OC(CC)CC2CCC(C(C)C(=O)O)O2)O1", + "CCCCCCC(O)CCCCCC/C=C/[C@H](O)[C@@H](OC(C)=O)[C@H](O)[C@H](N)C(=O)O", + "CCC(C)CCC(O)CC(=O)OC(CCCCC(C)C)CC(=O)NC(CO)C(=O)O", + "CCCCCCC(O)CCCCCC/C=C/[C@H](O)[C@@H](O)[C@H](O)[C@H](NC(C)=O)C(=O)O", + "CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO", + "N#Cc1cccc(C#N)c1-c1nc2c3ccccc3c3cc(Cl)ccc3c2[nH]1", + "COc1cc(/C=C(\\C#N)C(=O)Nc2nnc(C(F)(F)F)s2)ccc1OCc1ccc(C(F)(F)F)cc1C(F)(F)F", + "O=C(Cn1c(=O)n2nc(-c3cccc(F)c3)nc2c2ccccc21)c1cccc(Cl)c1", + "Cc1c(-c2ccc(-c3ccccc3F)cc2)nc2ccc(F)cc2c1C(=O)O", + "O=C(Cc1ccccc1[N+](=O)[O-])Nc1ccc(-c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2F)cc1", + "O=C(Nc1ccc(F)cc1F)C(NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1", + "O=C(Nc1ccc(F)cc1F)[C@H](NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1", + "Cc1ccc2c(Nc3cccc(Cl)c3F)nccc2c1NC(=O)c1csc2c(N)ncnc12", + "O=C(O)c1ccc(-c2nc(C(=O)c3c(Cl)cccc3C3CC3)n3cccnc23)cc1O", + "O=C(Nc1cccc(C(F)(F)F)c1)c1cccc2cc(Oc3cc(CO)ncn3)ccc12", + "Cn1c(=O)oc2cc(-n3cc(C(=O)O)c(=O)n([C@@H]4CCc5c4cccc5C(F)(F)F)c3=O)ccc21", + "O[C@@](Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2ccc(OCC(F)(F)F)cc2)cn1", + "O=C(CSc1nnc(-c2cccc(F)c2)o1)Nc1ccccc1C(=O)c1ccccc1", + "O=C(O)c1cc(=O)c2c(OCC(O)COc3cccc4oc(C(=O)O)cc(=O)c34)cccc2o1", + "O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O", + "COc1cc2c(cc1OC)CN(C(=O)c1c(Sc3c(Cl)cccc3Cl)cc(C(F)(F)F)[nH]c1=O)C2", + "COc1ncc2cc(C(=O)Nc3cc(C(=O)NCc4cccc(Cl)c4)ccc3Cl)c(=O)[nH]c2n1", + "Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)n4c(C)nc5ccccc54)c3n2)cc1", + "Nc1ccc(SCC(=O)Nc2ccc3nc(NC(=O)c4ccc(C(F)(F)F)cc4)sc3c2)cc1", + "CN(c1ccc(C(F)(F)F)cc1)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccccn3)cs2)cc1", + "O=C(Cn1c(=O)n(Cc2ccccc2)c(=O)c2ncccc21)Nc1ccc(OC(F)(F)F)cc1", + "O=C(CSc1nnc(-c2ccncc2)n1-c1cccc(C(F)(F)F)c1)NC(=O)Nc1ccccc1", + "N#Cc1nc(Cc2cccc3ccccc23)oc1NCc1ccc2c(c1)OCO2", + "O=C1NC(=O)C2C1Sc1c(sc(=O)n1Cc1ccccc1)C2c1c[nH]c2ccccc12", + "Cc1cc(/C=C(\\C#N)C(=O)Nc2cccc(Br)c2)c(C)n1-c1ccc(C(=O)O)cc1", + "O=C(NC(NC(=S)Nc1ccc(F)c([N+](=O)[O-])c1)C(Cl)(Cl)Cl)C(c1ccccc1)c1ccccc1", + "CCn1cc(-n2c(C3CC3)c(Sc3cccc(C(=O)O)c3F)c3ccc(Cl)c(F)c32)cn1", + "O=C(N/N=C/c1ccc(Cl)cc1)c1ccc(N2C(=O)CSC2c2ccccc2)cc1", + "O=C(NCCn1ncc2c(=O)n(Cc3cccc(Cl)c3)cnc21)c1cc2ccccc2o1", + "COc1ccc(-n2c(C)nc3ccc(NC(=O)Nc4cc(F)ccc4F)cc3c2=O)cc1", + "O=C(COc1ccc(F)c(F)c1)N1CCc2c(nc3cc(-c4ccccc4)[nH]n3c2=O)C1", + "O=C(NCc1ccccc1F)c1ccc2c(c1)Sc1ncccc1C(=O)N2C1CC1", + "CC(Oc1ccccc1F)C(=O)Nc1ccc(-c2nc(-c3ccccc3)no2)cc1", + "CC[C@H](Nc1ncnc2nc[nH]c12)c1oc2ccccc2c(=O)c1-c1cccc(F)c1", + "COc1ccccc1-n1c(/C=C/c2ccc(O)c(O)c2)nc2ccccc2c1=O", + "CCOc1ccccc1-c1cc(=O)c2ccc(NC(=O)c3ccncc3)cc2o1", + "COc1ccc(C(=O)c2oc3cc(NC(=O)c4ccncc4)ccc3c2C)cc1", + "O=C(c1cnc2[nH]c(=O)[nH]c(=O)c2c1)N1Cc2ccccc2C(c2ccccc2)C1", + "NC(=O)c1ccc(-c2nc(-c3ccc4c(c3)OCCO4)c(-c3ccccn3)[nH]2)cc1", + "O=C1COc2ccc(S(=O)(=O)Nc3ccc4ncn(Cc5ccccc5)c(=O)c4c3)cc2N1", + "NS(=O)(=O)c1ccc(Nc2nc(-c3cccc(-c4ccccc4)c3)c3[nH]cnc3n2)cc1", + "O=C(Nc1ccccc1Br)C1CC(=O)N(c2ccc3c4c(cccc24)CC3)C1", + "O=C(Nc1ccc(Cl)cc1)C1CN(C(=O)c2cccc(-c3ccco3)c2)CC(F)(F)C1", + "C/C(=N\\NC(=O)COc1ccccc1Cl)c1ccc(NC(=O)c2cccc(F)c2)cc1", + "Cc1c(CC(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)c(=O)oc2cc(O)c(Cl)cc12", + "O=C(O)c1cc(Cl)ccc1S(=O)(=O)NCCCCN1C(=O)c2cccc3cccc(c23)C1=O", + "Cn1nc(CC(=O)Nc2cc(S(=O)(=O)Nc3cccc(Cl)c3)ccc2O)c2ccccc2c1=O", + "Cc1c(NC(=O)Cn2cnc3c(=O)n(C)c(=O)n(C)c32)cccc1-c1nc2cc(Cl)ccc2o1", + "O=C(NCCOc1ccccc1)c1ccccc1NC(=O)c1ccccc1C(F)(F)F", + "Fc1cccc(-n2cnc3c(NCc4nc5c(F)c(F)ccc5[nH]4)nc(N4CCOCC4)nc32)c1", + "O=C(NCC1[C@H]2CN(C(=O)OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C[C@@H]12)c1ccc2n[nH]nc2c1", + "O=C(NCC(c1ccccc1)c1c[nH]c2ccccc12)c1ccc(F)cc1", + "C[C@@H](Oc1ccc(CNC(=O)c2cccnc2Oc2ccc3c(c2)OCO3)c(F)c1)C(=O)O", + "C#CCNC(=O)c1cccc(-c2noc(C3CC(=O)N(C)C3c3ccc(F)cc3)n2)c1", + "O=C(NCCc1ccccc1)c1cc(-c2cccnc2)nc2ccccc12", + "O=C1NC(=O)[C@@H](c2cn3c4c(cccc24)CCC3)[C@@H]1c1c[nH]c2ccccc12", + "O=C1NC(=O)C(c2cn3c4c(cccc24)CCC3)C1c1c[nH]c2ccccc12", + "COc1ccc(-c2c(NC(=O)c3cccs3)n(-c3ccccc3)nc(C)c2=O)cc1", + "O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)C(c1ccccc1)c1ccccc1", + "O=C(Nc1nc(-c2ccccc2)cs1)C1Cc2ccccc2CN1S(=O)(=O)c1cccs1", + "CC(C)Cc1nnc(N2C(=O)c3oc4ccccc4c(=O)c3C2c2ccc(O)cc2)s1", + "CN1C(=O)c2cccc3c(S(=O)(=O)NC(Cc4c[nH]c5ccccc45)C(=O)O)ccc1c23", + "O=C(NC(Cc1ccccc1)c1nc2ccccc2[nH]1)c1cc(-c2ccco2)[nH]n1", + "COC(=O)Nc1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2cccnc2)cc1", + "O=C(O)c1ccc(Cn2cc(-c3ccc(C(=O)NCc4cccnc4)cc3)nn2)cc1", + "CCOc1ccc(-c2noc(-c3c(O)c4cnn(-c5ccc(C)cc5)c4[nH]c3=O)n2)cc1", + "O=C(Cc1csc(-n2cccc2)n1)NC(c1ccccc1)c1nc2ccccc2[nH]1", + "CC(C)C(C(=O)O)N1C(=O)C2C3c4ccccc4C(Br)(c4ccccc43)C2C1=O", + "FC(F)(F)Oc1ccc(Oc2ccnc(N3CCC(NC(=S)Nc4cccnc4)CC3)c2Cl)c(Cl)c1", + "CN=C(NS(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1", + "O=C(Nc1ccc(OC(F)(F)F)cc1)C1CCCN(c2ccc(=O)n(-c3cccc(Cl)c3)n2)C1", + "O=c1[nH]c(CS(=O)(=O)c2ccc(Cl)cc2)nc2sc3c(c12)CCN(Cc1ccccc1)C3", + "O=C(O)C[C@H](NC(=O)C(Cc1cc(=O)[nH]c2ccccc12)NC(=O)c1ccc(Cl)cc1)C(=O)O", + "Cc1nn(Cc2cccc(C(=O)N/N=C/c3cccc4cccnc34)c2)c(C)c1Cl", + "O=C(c1cc2ccccc2[nH]1)N1CCN(c2ccc(=O)n(-c3ccc(Cl)cc3)n2)CC1", + "O=C(NCCc1c[nH]c2ccc(Cl)cc12)c1cccc(NC(=O)c2nnc(C3CC3)s2)c1", + "COc1ccc(NC(=O)CSc2nc3nccnc3c(=O)n2Cc2ccc(C)cc2)cc1Cl", + "C[C@@H](c1nc(-c2ccc(C#N)cc2)cs1)[C@@](Cn1cncn1)(OCOP(=O)(O)O)c1ccc(F)cc1F", + "CC(C)(C)c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)c(-c2ccnc(N)n2)s1", + "O=C(Cn1c(=O)n(-c2ccc(F)cc2)c(=O)c2oc3ccccc3c21)NCC1CCCO1", + "Cc1nc(-c2noc(-c3ccc(F)cc3)n2)cn1CC(=O)Nc1ccc2c(c1)CCC2", + "COc1ccc2cc(OCC3(C(=O)O)CN(C(=O)c4ccc(F)cc4)C3)ccc2c1", + "Oc1ccc(-c2csc(=Nc3ccccc3)n2CCc2ccccc2)c(O)c1", + "COc1cc2nccc(Nc3cccc(Oc4ccccc4)c3)c2cc1OC", + "O=C1C(CC[S+]([O-])c2ccccc2)C(=O)N(c2ccccc2)N1c1ccccc1", + "CC(=O)N1c2ccccc2NC2=C(C(=O)CC(c3ccco3)C2)C1c1ccco1", + "CCN(C(=O)c1cccc(NC(=O)c2ccccc2C(=O)O)c1)c1ccccc1", + "O=C(CCc1ccccc1)Nc1cccc(NC(=O)c2ccccc2C(=O)O)c1", + "Cc1ccc(C(=O)N(C)c2ccccc2)cc1NC(=O)c1ccc2c(c1)OCO2", + "O=C(O)c1ccc(NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)c2ccccc2)cc1", + "Cc1c(CC(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)c(=O)oc2cc(O)ccc12", + "Cc1nc2nccc(C(=O)N3CCc4ccccc4[C@@H]3c3ccccc3)c2[nH]1", + "Cc1ccc(Nc2c(C(N)=O)cnc3cc(-c4ccncc4)ccc23)cc1C", + "CN1C(=O)C(c2c(-c3ccccc3)[nH]c3c2c(=O)n(C)c(=O)n3C)c2ccccc21", + "CCOc1ccccc1C(=O)Nc1ccc(-n2c(C)nc3ncccc3c2=O)cc1", + "COc1ccc(CCn2c(C)c3c(=O)n(-c4nc5ccccc5s4)[nH]c3cc2=O)cc1", + "O=C(Cn1cc(-c2ccccc2)ncc1=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O", + "CC1(C)C(=O)N2c3ccccc3[C@]3(CC(n4cnc5ccccc5c4=O)C(=O)O3)[C@H]2N1O", + "Nc1ccccc1NC(=O)c1ccc(CNc2nccc(-c3cccnc3)n2)cc1", + "COc1cccc2c(NCc3ccccc3)nc(-n3c(N)nc4ccccc43)nc12", + "Cc1cc(-c2ncc(CC(=O)Nc3ccc(-c4cnccn4)cn3)cc2C)ccn1", + "COc1cc(C(=O)O[C@@H]2Cc3c(O)cc(O)cc3O[C@@H]2c2cc(O)c(O)c(O)c2)cc(O)c1O", + "COc1cc(O)c(Cc2ccccc2O)c(O)c1C(=O)/C=C/c1ccccc1", + "Cc1ccc(C(=O)NC(Cc2ccccc2)C(=O)Nc2ccc(Br)cc2)cc1", + "C=CC(=O)N1CCC(Oc2cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc2OC)CC1", + "O=C(Nc1ccc(Cl)cc1)C1CCCN(C(=O)c2cccc(-c3ccco3)c2)C1", + "COc1ccc(S(=O)(=O)N2CCCc3cc(NC(=O)c4ccccc4Cl)ccc32)cc1", + "COC(=O)c1ccc([C@H]2c3[nH]c4ccccc4c3C[C@H](C(=O)OC)N2C(=O)CCl)cc1", + "O=C(Nc1cccc(OC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)c1)c1ccco1", + "COc1ccccc1-c1nc(C2CCN(C(=O)c3cc4cc(Cl)ccc4[nH]3)CC2)no1", + "Cc1[nH]nc(-c2ccc(Cl)cc2)c1CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O", + "COc1ccccc1CCNC(=O)c1cn(C)c2c(=O)n(-c3ccc(Cl)cc3)c(=O)[nH]c12", + "Cc1cc(CNC(=O)c2cncc(C(=O)NCc3ccc(F)c(C)c3)c2)ccc1F", + "CCn1c(CCc2ccccc2NS(=O)(=O)c2cc(F)ccc2F)nc2ccccc21", + "N#Cc1cc2cc(CN3CCC(Nc4ncnc5sc(CC(F)(F)F)cc45)CC3)ccc2[nH]1", + "O=C(CF)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccc2ccccc12", + "O=C1CCc2cc(NS(=O)(=O)Cc3ccccc3F)ccc2N1Cc1ccccc1", + "CCc1c(-c2ccc(F)cc2)nn2c1NC(=O)C2CC(=O)Nc1ccccc1C(=O)OC", + "Cc1cccc(NC(=O)C2CCCN(c3ncnc4onc(-c5ccc(F)cc5)c34)C2)n1", + "O=C(O)c1cc(I)ccc1NC(=O)[C@H](Cc1ccccc1)NCc1ccccc1", + "O=C(NCCc1nc2ccccc2[nH]1)C(c1ccccc1)c1ccccc1", + "COc1cc2ncnc(Nc3ccc(Oc4ccccc4)cc3C)c2cc1OC", + "O=C(Cc1c[nH]c2ccccc12)NCC(c1cccnc1)S(=O)(=O)c1ccccc1", + "COc1cccc(CCC(=O)Nc2ccc3c(c2)Sc2ncccc2C(=O)N3C)c1", + "CC(C)CC(C(=O)Nc1nc(-c2ccccc2)cs1)N1C(=O)c2ccccc2C1=O", + "O=C(N[C@@H](Cc1ccccc1)C(=O)Nc1ccc2c(c1)OCCO2)c1cccnc1", + "Cc1cc(=O)n(CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c2ccccc12", + "O=C(N[C@H](Cc1ccccc1)C(=O)Nc1ccccn1)C1COc2ccccc2O1", + "COc1cccc(-c2nc(CC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)cs2)c1", + "COc1ccc(-c2nc(CC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)cs2)cc1", + "O=C(c1cccc(Nc2c(-c3ccccc3)nc3cnccn23)c1)N1CCOCC1", + "CCOc1ccc(NC(=O)Cc2nnc3ccc(C(=O)Nc4ccccc4)cn23)cc1", + "S=C(NCc1ccc2c(c1)OCO2)N1CCN(c2ncnc3c2oc2ccccc23)CC1", + "Cn1cc(-c2ccc(S(=O)(=O)n3ccc(/C=C/C(=O)Nc4ccccc4N)c3)cc2)cn1", + "COc1ccc(CNC(=O)c2cc(-c3cncc(C)c3)ncc2-c2nccs2)nc1OC", + "COC(=O)c1cccc(C#Cc2cccc(NC(=O)N3CCn4nnc(CO)c4C3)c2)c1", + "COc1ccccc1/C=N/NC(=O)c1cccc(C(=O)N/N=C/c2ccccc2OC)n1", + "Cc1nc(C)c2c(n1)N(Cc1ccc(-c3ccccc3-c3nn[nH]n3)cc1)C(=O)CC2", + "O=C(C[C@@H]1NC(=O)c2ccccc2NC1=O)Nc1n[nH]c(CCc2c[nH]c3ccccc23)n1", + "Cc1nn(C)c2nc(-c3cccs3)cc(C(=O)NCc3ccccc3Cn3cncn3)c12", + "CC(=O)c1cccc(NC(=O)c2ccccc2CCc2ccccc2)c1", + "CC(=O)c1cccc(NC(=O)C(C)(c2ccccc2)c2ccccc2)c1", + "COc1cc(C2c3sc(=O)[nH]c3SCC2(CC(=O)O)C(=O)O)ccc1OCc1ccccc1", + "Cc1cc(Nc2nc(CC3(C(=O)O)CCN(C(=O)c4cccc(Cl)c4Cl)CC3)ccc2F)n[nH]1", + "Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1ccc2c(c1)OCC(C)(C)C(=O)N2C", + "CCC(NC(=O)C(Cc1cc(=O)[nH]c2ccccc12)NC(=O)c1ccc(Cl)cc1)C(=O)O", + "Cc1nn(C)c(C)c1CNC(=O)c1[nH]c2ccccc2c1NC(=O)c1ccc(Cl)cc1", + "CCCCc1ccc(NC(=O)Cn2cnc3c(cnn3-c3cccc(Cl)c3)c2=O)cc1", + "COc1ccc(NC(=O)c2ccc(C(=N)N(C)C)cc2)c(C(=O)Nc2ccc(Cl)cn2)c1", + "CC(C)(Oc1ccc(CCNC(=O)c2ccc(-c3ccc(Cl)cc3)o2)cc1)C(=O)O", + "CC[C@@H](Oc1nc(Oc2cc(C)cc(-c3cccc(CN)c3)c2)c(F)cc1F)C(=O)O", + "CC(C)(C)c1ccccc1Oc1ncccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1", + "Cc1cc2c(cc1CNC(=O)Cn1c(C(F)(F)F)nc3cc4c(cc31)OCCO4)OCCCO2", + "CN1CCN(c2ccc(-c3cccc(NC(=O)c4ccc(C(F)(F)F)cc4)c3)nn2)CC1", + "CCc1nc2sc(C(c3ccc(F)c(F)c3)N3CCN(c4ccc(F)cc4)CC3)c(O)n2n1", + "Cc1[nH]c(SCc2ccccc2F)nc(=O)c1CC(=O)N1CCc2ccccc2C1", + "COc1cc(CCC(=O)NCC(c2ccc(F)cc2)c2c[nH]c3ccccc23)on1", + "COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C1CC(=O)N(c2ccccc2F)C1", + "COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C1CC(=O)N(c2ccc(F)cc2)C1", + "O=C(CCNc1ncccn1)NCC(c1ccc(F)cc1)c1c[nH]c2ccccc12", + "COc1ccc(NC(=O)C2CCN(C(=O)c3nnc(C(=O)Nc4ccc(F)cc4)s3)CC2)cc1", + "O=C(CCc1ccccc1)NNC(=O)C(c1ccccc1)c1ccccc1", + "O=C(Cc1cccc2ccccc12)Nc1cccc(N2CCCCC2=O)c1", + "CC(=O)N1CCCc2ccc(NC(=O)COc3ccc4ccccc4c3)cc21", + "COc1cc(NC(=O)c2cccc3ccccc23)ccc1N1CCCCC1=O", + "CC(=O)Nc1ccc(-c2cc(C(=O)c3ccccc3)sc2N2CCOCC2)cc1", + "O=C(Nc1ccc(N2CCCCS2(=O)=O)cc1)c1ccc(-c2ccccc2)cc1", + "CCOc1cc(/C=N/Nc2ccccc2C(=O)O)ccc1OCc1ccccc1", + "CCN1C(=O)c2ccccc2Oc2ccc(C(=O)NC(C)Cc3ccco3)cc21", + "COc1cccc(OC)c1C(=O)Nc1cccc(NC(=O)c2ccccc2C)c1", + "COc1ccc(CC(=O)Nc2ccc3c(c2)N(C(=O)c2cccs2)CC3)cc1OC", + "CC(NC(=O)c1cccc2c1CCN2C(=O)Nc1ccccc1)c1cccnc1", + "CC1(C)CC(=O)C2=C(C1)Nc1nc(-c3ccccc3)nn1C2c1cccc(O)c1", + "CCOC(=O)c1nn(-c2ccccc2)c(=O)cc1NCCc1c[nH]c2ccccc12", + "CC(NC(=O)c1cn(C)c2c(=O)n(Cc3ccccc3)c(=O)[nH]c12)c1ccccc1", + "COc1ccc(OC)c(-c2cc(C(=O)NCc3cncc(-c4cccs4)c3)n(C)n2)c1", + "CSc1nc(Oc2cc(C)cc(C(C)C)c2)cc(-n2[nH]c(=O)c3ccccc3c2=O)n1", + "O=C(CNC(=O)c1ccccc1)NCCSc1ccc(C(=O)Nc2ccccc2)cn1", + "COc1ccccc1CNC(=O)CSc1nc2c(-c3ccccc3)c[nH]c2c(=O)n1C", + "CC(=O)Nc1nc(-c2cccc(NS(=O)(=O)c3cccc4c(N(C)C)cccc34)c2)cs1", + "COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CSCc1nc(=O)c2ccccc2[nH]1", + "Cc1ccc(S(=O)(=O)N/N=C2/C/C(=N\\NS(=O)(=O)c3ccc(C)cc3)c3ccccc32)cc1", + "CC1(C)NC2N(C1=O)c1ccccc1C2(O)CC(C(=O)O)n1cnc2ccccc2c1=O", + "COc1cc(OC)c2c(C)c(CC(=O)Nc3ccc(Cn4cncn4)cc3)c(=O)oc2c1", + "CCOC(=O)C1(C)C=C(Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)C(=O)N1c1ccccc1", + "CC1(C)C(=O)N2c3ccccc3C(O)(CC(C(=O)O)n3cnc4ccccc4c3=O)C2N1O", + "N#CCNC(=O)c1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1", + "O=C(Cc1c[nH]c2ccccc12)N1CCN(C(=O)c2cc(-c3ccncc3)n[nH]2)CC1", + "Cc1[nH]c2ccc(-c3nnc(SCC(=O)NCCc4nc5ccccc5[nH]4)o3)cc2c1C", + "COc1cccc(NC(=O)C2CCN(c3nc4ccc(-c5cncnc5)nc4s3)CC2)c1", + "Nc1c(Cc2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c(=O)[nH]c(=O)n1Cc1ccccc1", + "O=C(O)CNc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2cccnc2)n1", + "Cc1ccccc1-n1c([C@H](C)Nc2nc(N)nc3nc[nH]c23)nc2cccc(C)c2c1=O", + "COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1", + "CC(=O)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@@H]1O", + "C=C(C)[C@H]1Cc2c(ccc3c2O[C@@H]2C(O)Oc4cc(OC)c(OC)cc4[C@@H]2C3=O)O1", + "C=C(C)[C@@H]1Cc2c(ccc3c2O[C@H]2COc4cc(OC)c(OC)cc4[C@@]2(O)C3=O)O1", + "Cc1cc(Br)ccc1NC(=O)C1CCN(C(=O)c2cccn2-c2cccnc2)CC1", + "COc1nc(NCCc2ccc(Cl)cc2Cl)cc(-c2cccc(C(C)(C)C(=O)O)c2)n1", + "O=C(O)c1cccc(-c2cccc(NCCNC[C@H](O)c3cccc(Cl)c3)c2)c1", + "Cc1noc(-c2ccc(CSCCC(=O)O)cc2)c1NC(=O)OC(C)c1ccccc1Cl", + "CCSc1ncc(Cl)c(C(=O)NC(Cc2ccccc2)C(=O)Nc2ccc(OC)cc2)n1", + "CCOc1ccc(NC(=O)C(Cc2ccccc2)NC(=O)c2nc(SC)ncc2Cl)cc1", + "COc1ccc(-n2nccn2)c(C(=O)N2CCC[C@@]2(C)c2nc3c(C)c(Cl)ccc3[nH]2)c1", + "CC(=O)Nc1ccc2c(c1)CN(C(=O)c1c(F)cccc1F)C(C(=O)N1CCCC1)C2", + "COc1cc2nc(C(=O)N3CCCCC3)cc(Nc3ccc(F)c(F)c3)c2cc1OC", + "CN1CCN(c2ccc(-c3cccc(NC(=O)COc4ccc(F)cc4F)c3)nn2)CC1", + "CC1(C(=O)NCc2ccc3c(c2)OCO3)CCN(C(=O)c2ccccc2C(F)(F)F)CC1", + "COc1ccc(C2CC(C(F)(F)F)n3ncc(C(=O)NCCc4ccccc4)c3N2)cc1", + "COc1ccc(C(CC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)NC(=O)C(F)(F)F)cc1", + "COc1ccc2c(c1)c(C(=O)Nc1cc(C(=O)OC(C)(C)C)ccc1F)cn2C(C)=O", + "Cn1cc(CCNC(=O)CCc2c(-c3ccccc3)[nH]c3ccc(F)cc23)cn1", + "O=C(Nc1c(C(=O)N2CCCCCC2)cnn1-c1ccccc1)c1cccc(F)c1", + "CC(NC(=O)c1ccc(Oc2nccnc2N2CCSCC2)cc1)c1ccc(F)cc1", + "O=C(Nc1nc(CCC(=O)N2CCN(c3ccccc3)CC2)cs1)c1ccc(F)cc1", + "CCC(SC1=Nc2ccccc2C2=NC(C(C)C)C(=O)N12)C(=O)Nc1ccc(F)cc1", + "CCOc1cc(C2C(C(=O)OC)=C(C)Nc3ncnn32)ccc1OCc1ccccc1F", + "O=C(NCCn1nc(-c2ccc(F)cc2)ccc1=O)c1ccc(S(=O)(=O)N2CCCC2)cc1", + "COc1ccc(-c2ncnc(N3CCN(Cc4nc5ccccc5[nH]4)CC3)c2F)cc1", + "CCN1C(=O)COc2ccc(-c3csc(NC(=O)CCc4ccc(C)cc4)n3)cc21", + "CS(=O)(=O)N1CCCc2cc(C(=O)Nc3ccc(Cc4ccncc4)cc3)ccc21", + "CCN1C(=O)COc2ccc(-c3nc(NC(=O)CCc4ccccc4)sc3C)cc21", + "COc1ccc2c(ccn2CCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c1", + "CC(C)CN1C(=O)CCc2cc(NC(=O)CN3C(=O)c4ccccc4C3=O)ccc21", + "COc1ccc(OCC(=O)Nc2c(C#N)c(C)c(C)n2-c2ccc(OC)cc2)cc1", + "Cc1ccccc1NC(=O)c1sc(NC(=O)c2ccncc2)c(C(=O)OC(C)C)c1C", + "COc1ccc2[nH]cc(CCNC(=O)c3ccc(NC(=O)C4=CSCCO4)cc3)c2c1", + "COc1ccc(S(=O)(=O)Nc2cc(-c3cn4ccc(C)cc4n3)ccc2C)cc1OC", + "CCOc1ccccc1NC(=O)Cc1csc2nc(-c3ccc(OC)c(OC)c3)cn12", + "CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(O)ccc3nc2-1", + "COC(=O)c1ccc(NC(=O)CCCn2nc(-c3cccc(OC)c3)ccc2=O)cc1", + "COc1ccc(-c2ccc(=O)n(CC(=O)N[C@@H](Cc3ccccc3)C(=O)O)n2)cc1OC", + "O=C(Cn1ncc2c(=O)[nH]cnc21)NC(CCCc1ccccc1)c1ccccc1", + "Cc1nc2cc[nH]n2c(=O)c1CC(=O)N(Cc1ccccc1)C(C)c1ccccn1", + "CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cccc4c(N)nccc34)cc2)no1", + "Cc1ccc(Nc2nc(C(=O)NCCc3c(C)noc3C)nc3ccccc23)cc1", + "CC(=O)c1cccc(NC(=O)Nc2cccc(-c3ccc(N4CCCC4)nn3)c2)c1", + "COc1ccc(C(NC(=O)NCc2nc(-c3ccco3)n[nH]2)c2ccc(C)cc2)cc1", + "CCOc1ccc2ccccc2c1C(=O)Nc1cc(C)nn1-c1nc(=O)cc(CC)[nH]1", + "CC1=C(c2ccccc2)S(=O)(=O)N=C1N1CCCN(C(=O)Nc2cccc(C#N)c2)CC1", + "Cc1ccc(-c2cc(C(=O)NCC3CCCC34NC(=O)NC4=O)c3c(C)noc3n2)cc1", + "C=CC(C)(C)C12C=C(O)C(=O)N3/C(=C\\c4cnc[nH]4)C(=O)NC31N(OC)c1ccccc12", + "O=C(NCc1ccc2c(c1)OCO2)C1CCCN(C(=O)c2cc(-c3ccncc3)n[nH]2)C1", + "COc1ccc(-c2nnc(SCC(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)o2)cc1OC", + "Cc1cccc(/C=N/Nc2cc(N3CCOCC3)n3nc(-c4ccncc4)cc3n2)c1", + "CN1CCN(c2nc(Nc3ccc4c(c3)OCO4)c3cnn(-c4ccccc4)c3n2)CC1", + "C#CCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1", + "COc1ccc2c(c1)CCCC2(O)CNC(=O)c1ccc(-c2ccsc2)cc1", + "NC(C(=O)O)C(O)c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1", + "CCc1cc2c(C)cc(=O)oc2cc1OCC(=O)N[C@@H](Cc1ccccc1)C(=O)O", + "Cc1c(CCC(=O)N[C@H](Cc2ccc(O)cc2)C(=O)O)c(=O)oc2c(C)c(O)ccc12", + "CC(C)C[C@H](NC(=O)COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1)C(=O)O", + "CCOC(=O)CS(=O)(=O)c1ccc([C@@H](CO)NC(=O)c2cc3c(Cl)c(Cl)c(C)cc3n2C)cc1", + "CC(C)c1cnc(-c2cc(Cl)ccc2F)cc1Nc1ccncc1C(=O)NC(CO)CO", + "COc1ccc(Cl)cc1NC(=O)CSc1cn(CC(=O)N2CCCC2)c2ccccc12", + "Cc1c(CC(=O)N2CCN(CCc3ccccn3)CC2)c(=O)oc2cc(O)c(Cl)cc12", + "O=C1C(=O)N(CCCN2CCOCC2)C(c2cccnc2)/C1=C(\\O)c1ccc(Cl)cc1", + "COc1ccc(-c2ccc(=O)n(CCCC(=O)Nc3cccc(Cl)c3C)n2)cc1OC", + "O=C(N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)N1C[C@@H](O)[C@@H](O)C1)c1cc2cc(Cl)ccc2[nH]1", + "Cc1nn(-c2ccc(F)cc2)c(C)c1S(=O)(=O)N1CCC(C(=O)Nc2ccccc2F)CC1", + "Cc1cc(NC(=O)CN2CCc3[nH]c4c(C)c(C)ccc4c(=O)c3C2)ccc1F", + "COCCn1cc(CC(=O)NCCc2c[nH]c3ccc(F)cc23)c2ccccc21", + "Cn1ncc2c(NCc3ccccc3)nc(N3CCN(c4ccc(F)cc4)CC3)nc21", + "CS(=O)(=O)c1cccc(NC(=O)N2CCC(c3cccc4ccccc34)CC2)c1", + "CC(=O)c1sc2nc(C)c3c(c2c1N)CC(C)(O)C(C(C)=O)C3c1ccccc1", + "CC(C)c1ccc(-c2nc(CC(=O)N[C@@H](Cc3ccccc3)C(=O)O)cs2)cc1", + "CCCCc1ncc(/C=C(\\Cc2cccs2)C(=O)O)n1Cc1ccc(C(=O)O)cc1", + "COC(=O)[C@H](CCSC)NC(=O)c1cc(-c2cccc(OC)c2)nc2ccccc12", + "CN(C)S(=O)(=O)c1ccc(NC(=O)c2ccc(OCCc3ccccc3)cc2)cc1", + "CCOc1ccc2ccccc2c1C(=O)Nc1ccc(N2CCCCS2(=O)=O)cc1", + "COc1cc2c(cc1OC)CN(C(=O)CCc1c[nH]c3ccccc13)C(C(=O)O)C2", + "Cc1nc(-c2ccc(C(=O)N3[C@@H]4CC[C@H]3CC(c3ccccc3)C4)cc2)n[nH]1", + "O=C(CCn1ccc2ccccc21)N1CCCCC1c1nc2ccccc2[nH]1", + "Cc1ccc(Cc2ccccn2)cc1NC(=O)c1cncc(N2CCOCC2)c1", + "COc1ccc2nc(-c3ccc(C)c(NS(=O)(=O)c4cc(C)c(C)cc4C)c3)cn2n1", + "O=C(Cc1csc(Nc2ccccc2)n1)N1CCN(Cc2ccc3c(c2)OCO3)CC1", + "COCCNC(=O)CSc1nc2c([nH]c3ccccc32)c(=O)n1-c1cccc(C)c1C", + "Cc1ccc(NC(=O)c2cnc(SCC(=O)NCc3ccccc3)n(C)c2=O)cc1C", + "Cn1c(=O)oc2ccc(-c3ccc(C[C@@H](C#N)NC(=O)[C@@H]4CNCCCO4)cc3)cc21", + "O=C(O)[C@H](Cc1ccccc1)NC(=O)N1CCN(C(=O)c2c[nH]c3ccccc23)CC1", + "O=C(O)[C@H](Cc1ccccc1)NC(=O)N1CCN(C(=O)c2cc3ccccc3[nH]2)CC1", + "O=C(Cn1cc(-c2ccccc2)c(N2CCOCC2)n1)Nc1ccc2c(c1)OCCO2", + "Cc1ccccc1-c1noc(N2CCC(C(=O)NCc3ccc4c(c3)OCO4)CC2)n1", + "CCOc1ccc(S(=O)(=O)Nc2ccc(-c3cn4ccc(C)nc4n3)cc2)c(OCC)c1", + "Cn1c(=O)[nH]c(=O)c2c1nc(SCCc1ccccc1)n2CC(O)COc1ccccc1", + "CCOC(=O)c1cccc(NC(=O)Cn2c(=O)c(CCC(=O)NC)nc3ccccc32)c1", + "COc1cc(NS(=O)(=O)c2cc(-c3cnn4c(C)cc(C)nc34)ccc2OC)cc(OC)c1", + "Cc1cnc(-c2ccccc2C(C)C)nc1NCc1ccc(-n2ccnn2)cc1", + "Cc1cc(C)nc(NC(Cc2ccccc2)C(=O)NCc2nc3ccccc3[nH]2)n1", + "Cc1ccc(-c2nc3cnccn3c2NCCC(=O)NC(C)c2ccccn2)cc1", + "CC(C)CC(NC(=O)Cc1ccc(-c2ccccc2)cc1)c1nc(-c2ncn[nH]2)no1", + "COc1ccc(-c2nnc(SCC(=O)CSc3nnc(-c4ccc(OC)cc4)n3C)n2C)cc1", + "O=C(Nc1ccc2[nH]nc(NC(=O)C3CCn4ccnc4C3)c2c1)C1CCn2ccnc2C1", + "COc1ccc(-c2nc(N3CCOCC3)c3sc(CN(C)c4ncc(C(=O)NO)cn4)cc3n2)cn1", + "CC1=C2C(=O)C=C(CO)C2C2OC(=O)C(CS(=O)(=O)O)C2C(OC(=O)Cc2ccc(O)cc2)C1", + "COc1cc(-c2cc(=O)c3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)cc3o2)cc(OC)c1O", + "COc1cc(-c2cc(=O)c3c(O)c(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)ccc1O", + "COc1cc(O)c2c(=O)cc(-c3cccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3O)oc2c1OC", + "COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2c(c1O)C(=O)c1c(cc(C)c(O)c1OC)C2=O", + "O=C(OC[C@H]1O[C@@H](OC2CCC(=O)c3c(O)ccc(O)c32)[C@H](O)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1", + "CC12CCC3C(C1)c1c(cc(O)c(C(=O)c4ccccc4)c1OC3(C)C)O2", + "CC12CCC3C1C(c1c(cc(O)c(C(=O)c4ccccc4)c1O)O2)C3(C)C", + "CC(C)=CCC/C(C)=C/COc1ccc2oc3cc(O)cc(O)c3c(=O)c2c1", + "CC(C)=CCc1c(O)c(CC=C(C)C)c2oc3c(O)cccc3c(=O)c2c1O", + "CC(C)=CCc1c(O)c(CC=C(C)C)c2oc3c(O)ccc(O)c3c(=O)c2c1O", + "CC1=C2C(=O)C=C(CO)C2[C@H]2OC(=O)[C@H](C)[C@@H]2[C@@H](OC(=O)Cc2ccc(O)cc2)C1", + "COc1cc(C)c(Oc2cc(OC)cc(C)c2Oc2cc(C)cc(O)c2O)c(O)c1", + "CNC(=O)CN1CCC(Oc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)CC1", + "Cc1cc(Nc2cc(CN3CCOCC3)c3nc(C)c(Cc4ccc(Cl)cc4F)n3n2)n[nH]1", + "CN1C(=O)CCc2cc(C(=O)NCC3(c4ccc(Cl)cc4)CCOCC3)ccc21", + "COc1ccc(NC(=O)CSC2=NC3(CCN(C)CC3)N=C2c2ccccc2)cc1Cl", + "CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2OC)ncc1Cl", + "CN(C)c1ccc(-c2nc3ncc(Cl)c(N4CCN(CC(=O)Nc5nccs5)CC4)c3[nH]2)cc1", + "COc1cc2nc(C)nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)c2cc1O[C@H]1CCOC1", + "CCN(Cc1ccccc1C(F)(F)F)C(=O)C1CCN(S(=O)(=O)c2ccc3[nH]ncc3c2)CC1", + "O=C([C@@H](Cc1cccc(C(F)(F)F)c1)NS(=O)(=O)c1cc(F)c2c(c1)CCNC2)N1CCCC1", + "CC(NC(=O)c1ccc(F)cc1)c1ccc2c(c1)CCN2C(=O)C1CCOCC1", + "C[C@H](NC(=O)c1ccc(F)cc1)c1ccc2c(c1)CCN2C(=O)C1CCOCC1", + "C[C@@H](NC(=O)c1ccc(F)cc1)c1ccc2c(c1)CCN2C(=O)C1CCOCC1", + "COc1ccc(C2(C(=O)NCCc3c[nH]c4ccc(F)cc34)CCOCC2)cc1", + "CCCN(CCC)C(=O)c1cnn(-c2ccccc2)c1NC(=O)c1cccc(F)c1", + "O=C(Cc1cc2ccccc2[nH]c1=O)N1CCN(CCc2ccccc2)CC1", + "Cc1ccc(C(=O)N2CCC(NC(=O)Cc3ccc4c(c3)NC(=O)C4)CC2)cc1", + "O=C(CCc1nc2ccccc2c(=O)[nH]1)N1CCC(COc2ccccc2)CC1", + "CCC1=Nc2ccccc2N=C(NC(=O)C2CC2)C1c1ccc(OC)c(OC)c1", + "COCCn1c(C(=O)NCCc2c[nH]c3ccc(OC)cc23)cc2ccccc21", + "O=C(CCCCCn1c(=O)[nH]c2ccccc2c1=O)N1CCc2ccccc2C1", + "CCOC(=O)Cc1ccc(NC(=O)N2CCc3cn(C)c4cccc(c34)C2)cc1", + "CC(C)(C)c1ccc(S(=O)(=O)NCc2ccc(C(=O)Nc3cccnc3)cc2)cc1", + "Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccc(C(=O)NCc3ccccn3)cc2)c1C", + "COc1ccc(C2CCCN2C(=O)CCc2nc(=O)c3ccccc3[nH]2)cc1OC", + "O=C(Nc1ccccc1C(=O)NCCCN1CCOCC1)c1cc2ccccc2o1", + "COc1ccc(S(=O)(=O)NCCCC(=O)Nc2ccc(Sc3ccc(N)cc3)cc2)cc1", + "O=C(O)[C@H](Cc1ccccc1)NC(=O)N1CCN(C(=O)C2COc3ccccc3O2)CC1", + "COc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4[nH]c(=O)ccc4c3)CC2)c(OC)c1", + "Cc1cc(C)cc(C(=O)NCC(=O)N2CCCC2c2nc(-c3ccccc3)n[nH]2)c1", + "Cc1cc(C)c(N2CC(C(=O)NCc3ccnc(-n4ccnc4)c3)CC2=O)c(C)c1", + "COc1cc(OC)cc(-c2cccc(NC(=O)C3CCN(c4cnccn4)CC3)n2)c1", + "COCCn1cc(CC(=O)Nc2n[nH]c(Cc3ccc(OC)cc3)n2)c2ccccc21", + "CC(=O)Nc1ccc(NC(=O)Cn2nc(C(=O)N3CCCCC3)c3ccccc32)cc1", + "O=S(=O)(NCC1CC1)c1ccc(Nc2nccc(N3CCCc4cc(O)ccc43)n2)cc1", + "Cc1cc(C)c(S(=O)(=O)c2nnn3c2nc(NCC2CCCO2)c2ccccc23)c(C)c1", + "COc1cc(NC(=O)Nc2cccc(-c3ccc(N4CCOCC4)nn3)c2)cc(OC)c1", + "Cc1nc(-c2cnc(NC(C)C)n(C)c2=O)ccc1Oc1ccnc(-c2cnn(C)c2)c1", + "CSCC[C@H](NC(=O)c1ccc(Nc2nc(C)cc(C)n2)cc1)c1nnc2ccccn12", + "CNc1ccc(-c2nc(N3CCOCC3)c3sc(CN(C)c4ncc(C(=O)NO)cn4)cc3n2)cn1", + "O=C1NCCN(C(=O)NCC2(c3cccc(Cl)c3)CCOCC2)C1c1ccccc1", + "CC(NC(=O)C1CCN(C(=O)N2CCOc3ccc(Cl)cc32)CC1)c1ccccc1", + "CCN(CC)C(=O)Cn1cc(S(=O)(=O)CC(=O)NCc2ccccc2Cl)c2ccccc21", + "O=C(O)COCC1CCC(COC(=O)N(c2ccccc2)c2ccc(Cl)cc2)CC1", + "C/C=C/C=C/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(=O)CC(O)CC(C)O)C(=O)C2=CN1", + "Cc1[nH]c(/C=C2\\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)N[C@H]1CCN(C(=O)N(C)C)C1", + "COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)N(COP(=O)(O)O)C(=O)C(C)(C)O4)n2)cc(OC)c1OC", + "O=C(Nc1ccc2c(c1)CCC(=O)N2Cc1ccccc1)C1CCCCC1", + "COc1ccc2[nH]cc(CCNC(=O)C3(c4ccccc4)CCOCC3)c2c1", + "CCOc1ccc(CC(=O)Nc2ccc3c(c2)CCCN3C(=O)C2CC2)cc1", + "CCOC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)COc1ccc(CC)cc1", + "CC(C)[C@H](NC(=O)CCn1ccc2cc(OCc3ccccc3)ccc21)C(=O)O", + "CC(C)[C@H](NC(=O)CCn1ccc2ccc(OCc3ccccc3)cc21)C(=O)O", + "COc1cc(C(=O)Nc2ccc3c(c2)N(C(=O)C2CC2)CCC3)cc(OC)c1OC", + "CC(C)c1ccc(OCC(=O)NCC2CC(=O)N(c3ccc4c(c3)OCO4)C2)cc1", + "COc1ccc(CC(C)NS(=O)(=O)c2cc3c4c(c2)c(C)cc(=O)n4CC3)cc1OC", + "CCC(CC)n1ccc2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(C#N)cc21", + "COc1ccc(CCC(=O)Nc2ccc3ncnc(N4CCCCC4)c3c2)cc1", + "Cn1c(CNC(=O)C2CCc3sc(C(=O)N4CCCC4)cc3C2)nc2ccccc21", + "O=C(Nc1ccc(C(=O)N2CCCC2)cc1)C(=O)N1CCN(c2ccccc2)CC1", + "CCOc1ccc(N2CC(NC(=O)NCCn3ccc4ccccc43)CC2=O)cc1", + "CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1cn(-c2ccccc2)nn1", + "COc1ccc2ccccc2c1C1NC(=O)NC2=C1C(=O)N(CCN1CCOCC1)C2", + "CCOc1ccc(-c2ccc(=O)n(CCNC(=O)Nc3cc(C)ccc3OC)n2)cc1", + "NC(=O)NCCC[C@@H](NC(=O)Cn1ccc2ccc(OCc3ccccc3)cc21)C(=O)O", + "NC(=O)NCCC[C@@H](NC(=O)Cn1ccc2cc(OCc3ccccc3)ccc21)C(=O)O", + "CCNC(=O)CCc1nc2ccccc2n(CC(=O)Nc2cc(OC)cc(OC)c2)c1=O", + "O=C(CCn1c(=O)c2ccccc2n(CC(=O)NC2CCCC2)c1=O)NCc1ccco1", + "Cc1cccc(/C=N/Nc2cc(N3CCOCC3)nc(OCCc3ccccn3)n2)c1", + "COc1ccccc1NC(=O)Nc1cccc(-c2ccc(N3CCN(C)CC3)nn2)c1", + "Cc1cc(Cn2c(=O)n(Cc3cnc(C)s3)c(=O)c3cc(S(=O)(=O)NC4(C)CC4)ccc32)n(C)n1", + "C=C1C(O)C[C@@H]2C(C(=O)O)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(=O)c3ccc(O)cc3)[C@H]12", + "C=C1C(O)CC2C(C(=O)O)=COC(O[C@@H]3O[C@H](COC(=O)c4ccc(O)cc4)[C@@H](O)[C@H](O)[C@H]3O)C12", + "CC1(C)CC(=O)C(C2C3=C(CC(C)(C)CC3=O)Oc3ccccc32)C(=O)C1", + "CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccc(O)cc1O", + "CC[C@H](C)/C=C(C)/C=C/C1=CC2=CC(=O)[C@]3(C)OC(=O)[C@@H](C(C)=O)[C@@H]3C2=CO1", + "CC(C)=CCc1c(O)cc2oc3cc(O)c(O)c(CCC(C)(C)O)c3c(=O)c2c1O", + "COC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)c1ccc(Cl)cc1", + "COc1cc(OC)c(NC(=O)C2CCCN(C(=O)c3cc(C)cc(C)c3)C2)cc1Cl", + "CC(/C=C/C1(C)C(C)C=CC(=O)C1C)=C\\Cc1c(O)c(Cl)c(C)c(C=O)c1O", + "CC(C)[C@H](NC(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)C(=O)O", + "CC(O)(CNC(=O)C1CCCN(C(=O)Cc2ccccc2)C1)c1ccc(F)cc1", + "Cc1cccc(OCC(=O)N2CCCC(C)(C(=O)NCc3cccc(F)c3)C2)c1", + "CCC(C(=O)NC1CCCC(OC(=O)Nc2ccc(F)cc2)C1)c1ccccc1", + "O=C(Nc1ccc(F)c(NC(=O)C2CCCCC2)c1)C1CCN(c2ccc3nnnn3n2)CC1", + "O=C(CC(c1cccc2ccccc12)n1cccc1)NCCS(=O)(=O)N1CCSCC1", + "Cc1ccc(Cn2nc(CCCc3ccc(OC(C)(C)C(=O)O)cc3)[nH]c2=O)cc1", + "Cc1c(OC(C)C(=O)NCCCn2ccnc2)ccc2c3c(c(=O)oc12)CCCC3", + "CCOC(=O)c1nc(NCCc2ccc(OCC)c(OCC)c2)c2ccccc2n1", + "COC(=O)CCNC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)c1ccc(C)cc1", + "O=C(Cn1c2c(c(=O)n(C3CCCCC3)c1=O)CCC2)Nc1ccc2c(c1)OCCO2", + "CC(C)(C)OC(=O)NCCCC#Cc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O", + "CCOC(=O)c1sc2nc(CN3CCc4cc(OC)c(OC)cc4C3C)[nH]c(=O)c2c1C", + "COc1ccc(-c2ccc(=O)n(CCNS(=O)(=O)c3cc(C)c(OC)c(C)c3C)n2)cc1", + "COc1cccc(Oc2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)ncnc2OCCO)c1", + "N[C@@H](CCC(=O)N[C@@H](CSCc1ccccc1)C(=O)N[C@@H](C(=O)O)c1ccccc1)C(=O)O", + "CCN(CC)C(=O)c1cc(NS(=O)(=O)c2ccc3[nH]c(=O)cc(C)c3c2)c(OC)c(OC)c1", + "CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O", + "CCCn1c(CCc2cccc(NS(=O)(=O)c3cnn(CC)c3)c2)nc2ccccc21", + "CCc1cccc(C)c1NC(=O)CSc1nnc(CNC(=O)c2cccc(C)c2)n1C", + "COc1ccc(C(C)NC(=O)C2CCN(c3cnc4nccnc4c3)CC2)cc1OC", + "CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c2ccccc2)C(=O)C1=O", + "CC1(CNC(=O)c2cccc(S(=O)(=O)Cc3ccccc3)c2)CCOC1C1CC1", + "CCOC(=O)c1ccc(NC(=O)C2(c3ccc(OC)c(OC)c3)CCCC2)cc1", + "COc1ccccc1C1(C(=O)NCCC(O)c2ccc3c(c2)OCO3)CCOCC1", + "CNS(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2OC)ncc1Br", + "CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)C1c1cc(Br)c(OC)c(OCC)c1", + "COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1", + "CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C[C@H](OCCO)[C@@H](O)[C@H]3O)c2n1", + "Cc1ccc(CNC(=O)C2(C)CCN(C(=O)Nc3ccc(C)c(F)c3)CC2)cc1", + "CC1(C(=O)NCc2ccc(F)cc2)CCCN(C(=O)NCCc2ccccc2)C1", + "COc1ccc(C(NC(=O)NCCc2c[nH]c3ccc(F)cc23)C(C)C)cc1OC", + "CCc1ncnc(N(C)CC2CCN(C(=O)c3[nH]c4ccccc4c3OC)CC2)c1F", + "CC(C)(C)c1ccc(NC(=O)N2CCN(Cc3nnnn3-c3ccc(F)cc3)CC2)cc1", + "CCC(CC)C(=O)NCC(c1ccc(OC)cc1)c1c[nH]c2ccccc12", + "CCCC(=O)NCC(c1ccc(OCC)c(OC)c1)c1c[nH]c2ccccc12", + "CCOc1ccc(C(CNC(=O)C(C)C)c2c[nH]c3ccccc23)cc1OC", + "CC(CC(=O)O)CC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1", + "CCN1C(=O)CCc2cc(NS(=O)(=O)c3ccc(C4CCCCC4)cc3)ccc21", + "COC(=O)C(CCSC)NC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C)cc1", + "COc1ccc(C2(CNC(=O)N[C@@H](Cc3ccccc3)C(=O)O)CCOCC2)cc1", + "CCOc1cc(C(=O)Nc2cccc(N3CCCC3=O)c2)cc(OCC)c1OCC", + "CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CS[C@H](c2cccs2)CN(CC(=O)O)C1=O", + "CCOc1cc(NC(=O)c2ccccc2)c(OCC)cc1NC(=O)CC1CCS(=O)(=O)C1", + "CCc1cccc2c(C3CCN(c4ncccc4C(=O)N(C)C)CC3)c[nH]c12", + "C=CCc1cccc(/C=N/NC(=O)CN2CCN(Cc3ccccc3)CC2)c1O", + "CCC(CN1CCOCC1)Nc1nc(-c2ccc(OC)cc2)nc2ccccc12", + "CC(=O)Nc1ccc(NC(=O)Cn2c3c(c(=O)n(C4CCCCC4)c2=O)CCC3)cc1", + "CCCCOC(=O)c1ccc(NC(=O)c2cc3c(=O)n(C)c(=O)n(C)c3n2CCC)cc1", + "CCCn1c(CCc2ccccc2)nnc1SCC(=O)Nc1c(C)cccc1C", + "CSc1ccc(NC(=O)N2CCC3(C2)Nc2cccnc2N=C3NC2CCCC2)cc1", + "Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1", + "COc1ccc(C2COc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3C2)c(O)c1OC", + "CC1C(OC(=O)c2ccccc2)C(O)C2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3O)C12", + "C[C@]1(O)CC[C@@H]2C(C(=O)O)=CO[C@@H](O[C@@H]3O[C@H](COC(=O)c4ccc(O)cc4)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21", + "COc1cc(C(=O)OC2C3C=COC(OC4OC(CO)C(O)C(O)C4O)C3C3(CO)OC23)ccc1O", + "COc1cc(C(=O)O[C@H]2[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)ccc1O", + "C[C@@]12CC3(S(=O)(=O)O)OC(O1)[C@]1(COC(=O)c4ccccc4)[C@H]3C[C@]21O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O", + "COC(=O)[C@@]1(C)C(=O)C=C[C@]2(C)c3c(O)cc(C(C)C)cc3[C@H](O)C(OC(C)=O)C12", + "Cc1ncc(Cl)cc1NCc1ccc(C(=O)NC(CC2CCCC2)C(=O)NC2CC2)s1", + "C/C(=C\\Cc1c(O)c(Cl)c(C)c(C=O)c1O)CC/C=C(\\C)[C@H]1CC(=O)C(C)(C)O1", + "CC[C@H](NC(=O)[C@H](CS(=O)(=O)CC1CC1)N[C@@H](c1ccc(F)cc1)C(F)(F)F)C(=O)C(=O)NC1CC1", + "CNc1ncc2cc(-c3cc(NC(=O)NCCC(C)(C)C)c(F)cc3C)c(C)nc2n1", + "CCCCOc1ccc(CNC(=O)CCc2ccc3nc(CC)[nH]c3c2)cc1", + "CSc1cccc(NC(=O)N2CCCC(C)(C(=O)NCc3ccc(C)cc3)C2)c1", + "CC(NC(=O)C(c1ccccc1)N1CCC(O)CC1)C(=O)NCc1ccccc1", + "CN(C1CCCCC1)S(=O)(=O)c1ccc(NC(=S)NC(=O)CCc2ccccc2)cc1", + "CCOC(=O)c1c(C)[nH]c(CCC(=O)NCCc2c[nH]c3ccc(OC)cc23)c1C", + "COc1ccc(CCNC(=O)NC2CCCC(OC(=O)Nc3ccccc3)C2)cc1", + "CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2ccnc2)cc1", + "CC(C)CCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCCC3)cc2)cc1C(N)=O", + "Cc1cc([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](CC(=O)O)c2ccccc2)C(C)C)on1", + "COc1ccc([C@H](CC(=O)O)N2CCN(CCCc3ccc4c(n3)NCCC4)C2=O)cn1", + "NC(=O)C1CCN(C(=O)CCC(=O)N2CCN(C(=O)c3c[nH]c4ccccc34)CC2)CC1", + "CCN(Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1)C(=O)NCCN1CCc2sccc2C1", + "CCc1ccccc1NC(=O)C1CCCCN1S(=O)(=O)c1ccc2c(c1)nnn2CCOC", + "CC/C=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(COC(N)=O)CS[C@H]12)c1csc(N)n1", + "CC1CCN(c2ncc(C#N)c(NC(=O)CN3CCN(c4ccccc4)CC3)n2)CC1", + "Cc1c[nH]c2ncnc(N3CCC(CN)(C(=O)Nc4cccc(OC(=O)N(C)C)c4)CC3)c12", + "CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCc4ccc(CCC(=O)O)cc4)nc32)[C@H](O)[C@@H]1O", + "CCN(CC)CCC[C@@H](C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12", + "CCN(CC)CCC[C@H](C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12", + "Cc1cc(C(C)(C)C)cc(S(=O)(=O)Nc2ccc(C(=O)N3CCOCC3)cc2)c1C", + "CCC1(CC)NC(=O)N(CC(=O)N2CC(C(=O)N3CCCCC3)Oc3ccccc32)C1=O", + "CC(C)(C)OC(=O)N1CCCC(C(=O)Nc2cnn(CC3COc4ccccc4O3)c2)C1", + "CCCn1c(=O)c2ccc(C(=O)NC3CCCC3)cc2n2c(SCC(=O)NC(C)C)nnc12", + "CC(C)(O)C1CC=C(C(=O)OCC2OC(Oc3c(O)cc(C(=O)O)cc3O)C(O)C(O)C2O)CC1", + "CC(C)(O)C1CC=C(C(=O)OC[C@H]2O[C@@H](Oc3cc(C(=O)O)cc(O)c3O)[C@H](O)[C@@H](O)[C@@H]2O)CC1", + "CC(=O)OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](OC(=O)/C=C/c3ccccc3)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O", + "CC(/C=C/[C@@]1(C)[C@H](C)CCC(=O)[C@@H]1C)=C\\Cc1c(O)cc(C)c(C=O)c1O", + "CC(C)=CCC/C(C)=C/CC/C(C)=C/Cc1c(O)c(Cl)c(C)c(C=O)c1O", + "C/C(=C\\Cc1c(O)c(Cl)c(C)c(C=O)c1O)CC[C@@]1(C)[C@H](C)CCC(=O)[C@@H]1C", + "CC(C)C(=O)Nc1ccc(S(=O)(=O)NCCCN2CCOC(c3ccccc3)C2)cc1", + "CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)[C@H](CSc1cccs1)C(=O)NO", + "CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCC(C)CC3)c2)cc1", + "COc1ccccc1CC(C)CC(=O)N1CCN(c2nnc(C)c(C)c2C(N)=O)CC1", + "Cc1n[nH]c(C)c1CNC(=O)C(Cc1cn(C)c2ccccc12)NC(=O)OC(C)(C)C", + "Cc1[nH]cnc1CN1CCN(C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](Cc2ccccc2)C1=O", + "C[C@@H]1CCC2C(C)(C)[C@H](O)CC[C@]2(C)[C@@]12Cc1c(O)cc3c(c1O2)CNC3=O", + "C[C@@H]1CC[C@H]2C(C)(C)[C@H](O)[C@H](O)C[C@]2(C)[C@@]12Cc1c(O)cc3c(c1O2)CNC3=O", + "CCCCc1cc(=O)oc2c(C)c(OC(C)C(=O)N[C@@H](CC(C)C)C(=O)O)ccc12", + "C[C@]12CC[C@@H]3c4ccc(OC(=O)N(CCCl)CCCl)cc4CC[C@H]3[C@@H]1CC[C@@H]2OP(=O)(O)O", + "CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)C2(C)C", + "CCCC(CCC)C(=O)N1CCCN(C2=NS(=O)(=O)C(c3ccc(F)cc3)=C2C)CC1", + "CCc1cccc(CC)c1NC(=O)CCc1ccc(S(=O)(=O)NC(C)(C)C)cc1", + "CC1=C(C)CC(C(=O)NNC(=O)c2csc3c2CCC(C(C)(C)C)C3)C(C(=O)O)C1", + "CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCC[C@@H]21", + "CC(C)C1CCC(C(=O)N[C@H](Cc2ccccc2)C(=O)Nc2cnn(C)c2)CC1", + "Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](N)C(C)(C)C)cc1", + "CC(C)(C)C1CCc2c(sc3nc(CCC(=O)N4CCC(C(N)=O)CC4)[nH]c(=O)c23)C1", + "O=C(CN1C(=O)C2CCCCN2c2ccc(S(=O)(=O)N3CCCC3)cc21)NCC1COCCO1", + "CCCc1nc(C)c2c(=O)nc(-c3cc(S(=O)(=O)N4CCN(CC)CC4)ccc3OCC)[nH]n12", + "CCCc1nn(C)c2c(=O)nc(-c3cc(S(=O)(=O)N4CCN(CCO)CC4)ccc3OCC)[nH]c12", + "COc1cc([N+](=O)[O-])ccc1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCC(=O)N1", + "Cc1cc(Cc2cc(C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1", + "CC(C)=CCC/C(C)=C/CC/C(C)=C/Cc1c(O)cc(C)c(C=O)c1O", + "C/C(=C\\Cc1c(O)cc(C)c(C=O)c1O)CC[C@@]1(C)[C@H](C)CCC(=O)[C@@H]1C", + "CC1CCC2C(=CCC(O)C2(C)C)C1(C)Cc1c(O)cc(CO)c(C=O)c1O", + "C/C(=C\\Cc1c(O)cc(C)c(C=O)c1O)C(O)CC1(C)C(C)CCC(=O)C1C", + "O=C(O)CCC/C=C\\C[C@@H]1[C@@H](/C=C/[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O", + "C/C=C/C=C/C=C/C(=O)O[C@@H]1C=C(CO)C(O)(C(=O)O)[C@@]2(C)CCCC(C)(C)[C@H]12", + "CC1CCC2C(C)(C)C(O)C(O)CC2(C)C12Cc1c(O)cc(CO)c(C=O)c1O2", + "COC(=O)C1(C)CCC(O)C2(C)c3c(O)cc(C(C)C)cc3C(O)C(OC(C)=O)C12", + "CCC/C=C\\C=C/CCc1cc(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c1C(=O)OC", + "CCOc1ccc(CCNC(=O)c2cc(S(=O)(=O)N3CCCC3)c(C)n2C)cc1OCC", + "Cc1nc2cc(NC(=O)C(CC(C)C)n3cccc3)ccc2n1CCCN(C)C", + "CCCN1CCN(c2ccc(C(=O)NC3(C(=O)NCC#N)CCCCC3)cc2)CC1", + "CC(CCNC(=O)c1nnc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)o1)N1CCCCCC1", + "CC(C)C[C@H](NP(=O)(O)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O", + "CN(CCCNC(=O)c1ccc2c(c1)NC(=O)C1CCCCN21)C1CCCCC1", + "CC(O)C(O)/C=C/C=C/C(=O)O[C@@H]1C=C(C(=O)O)[C@](O)(CO)[C@@]2(C)CCCC(C)(C)[C@H]12", + "NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCCN)C(=O)O", + "CC1CNc2c(cccc2S(=O)(=O)N[C@@H](CCCN=C(N)N)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O)C1", + "CCN(CC)CCNC(=S)Nc1ccc2nc(N3CCN(CC)CC3)cc(C)c2c1", + "CCC(C)C(=O)O[C@H]1CCC=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@H]21", + "CC[C@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@H]21", + "CCNCCS(=O)(=O)NC[C@@]1(c2ccccc2)SC(NC(=O)C(C)(C)C)=NN1C(=O)C(C)(C)C", + "CCNCCS(=O)(=O)NCC1(c2ccccc2)SC(NC(=O)C(C)(C)C)=NN1C(=O)C(C)(C)C", + "CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]([C@H](O)[C@@H](O)C=O)[C@H](O)CO)[C@@H]2O)(C(=O)O)C[C@@H]1O", + "O=C(O)CCCCCCCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2", + "CCC(C)CC(C)CC(CO)CC(C)/C=C(C)/C=C(/CC(C)C(=O)O)C(=O)O", + "CC(/C=C(/CC(C)C(=O)O)C(=O)O)=C\\C(C)CC(CO)CC(C)CC(C)C(C)O", + "CCCCCCCC(=O)OC1C=C(CO)C(O)(CO)C2(C)C(O)CCC(C)(C)C12", + "CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OCCN", + "N#Cc1ccc(NC(=O)c2cccc(C(=O)Nc3ccc(C#N)c(C(F)(F)F)c3)c2)cc1C(F)(F)F", + "O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2cccc3cccc1c23", + "O=c1c(N=Nc2ccc(Cl)c([N+](=O)[O-])c2)c(-c2ccccc2)[nH]n1-c1nc(-c2ccccc2)cs1", + "Fc1ccc(-c2nc(-c3ccc4ccccc4c3F)[nH]c2-c2ccncc2)cc1", + "O=C(O)Cc1ccc2oc(-c3ccc(NC(=O)/C=C/c4ccc(Br)cc4)c(F)c3)nc2c1", + "CC1=C(C(=O)Nc2cc3cn[nH]c3cc2F)C(c2ccc(Cl)cc2F)N=C(c2ccnc(Cl)c2)N1", + "O=C(O)C(=O)c1cn(Cc2ccccc2)c2ccc(-c3ccc(OC(F)(F)F)cc3)cc12", + "Cc1c(NC(=O)c2cc(C(N)=O)nc3cc(F)ccc23)c(C(F)(F)F)nn1Cc1ccc(C#N)cc1", + "Cn1c(Nc2ccc(C(F)(F)F)cc2)nc2cc(Oc3ccnc(-c4ncc(C(F)(F)F)[nH]4)c3)ccc21", + "c1cc(-c2nc3ccc(-c4ccc5nc(-c6ccncc6)[nH]c5c4)cc3[nH]2)ccn1", + "CCC(=O)NS(=O)(=O)c1ccc(NC(=O)Cc2ccc(Br)c(Oc3cc(Cl)cc(C#N)c3)c2F)c(Cl)c1", + "CCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)c1cc2nc(-c3ccco3)cc(C(F)(F)Cl)n2n1", + "O=C(COC(=O)Cc1coc2ccc3ccccc3c12)Nc1nnc(-c2ccccc2)o1", + "COc1ccc2nc(/C=C/c3cccc([N+](=O)[O-])c3)n(-c3ccc(C(=O)O)cc3)c(=O)c2c1", + "N#Cc1c(-c2ccccc2)c(-c2ccccc2)nn(CC(=O)N/N=C/c2ccco2)c1=O", + "Nc1nccc(Oc2ccc(NC(=O)c3cn(COP(=O)(O)O)cc(-c4ccc(F)cc4)c3=O)cc2F)c1Cl", + "C=CC(=O)Nc1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1", + "Cc1ccc(Oc2nc3cc(-c4ccc5c(ccn5C)c4)c(Cl)cc3[nH]2)cc1C(=O)O", + "Cc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1cccc(C(=O)O)c1", + "Cc1ccc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2C(=O)Nc2nc(-c3ccccc3)cs2)cc1", + "O=C(Nc1cccnc1)c1cc(-c2ccnc(F)c2)ccc1OCc1ccccc1", + "N#CCCn1cc(C(=O)Nc2ccc(F)c(C(N)=O)c2)c(-c2cccc3ccccc23)n1", + "N#Cc1c[nH]c2cc(OCc3ccccc3)c(OCc3ccccc3)cc2c1=O", + "Cc1ccccc1C(=O)Nc1ccc(-c2ccc3nnc(-c4ccccn4)n3n2)cc1", + "CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C2c1ccccc1C(=O)O", + "O=S(=O)(N[C@@H]1COC[C@H](n2c3ccc(Cl)cc3c3cc(Cl)ccc32)[C@H]1O)c1ccc(OC(F)(F)F)cc1", + "O=C(Cn1c(=O)n(Cc2ccc(Cl)cc2)c(=O)c2ncccc21)Nc1ccc2c(c1)OCCO2", + "NC(=O)Nc1ccc(CNC(=O)c2ccccc2-c2ncc(-c3ccc(F)cc3)o2)cc1", + "Cc1ccc(-c2cc(C(=O)Nc3ccccc3C(N)=O)c3ccccc3n2)cc1", + "O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1cc(-c2ccccn2)nc2ccccc12", + "Cn1nc(CNC(=O)c2ccccc2C(=O)c2ccccc2)c2ccccc2c1=O", + "O=C(O)CNC(=O)c1c(-c2ccccc2)oc2ccc(OCc3ccccc3)cc12", + "CS(=O)(=O)Nc1ccc(-c2coc3cc(OCc4cccc(C(=O)O)c4)ccc3c2=O)cc1", + "Cc1cnc(Nc2ccc(F)cc2Cl)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2cccc(Cl)c2)c1", + "O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2Oc1nc2nc(-c3ccc(-c4ccccc4)cc3)c(Cl)cc2[nH]1", + "Cc1noc2c1-c1ccc(-c3cnn(C)c3)cc1C(c1ccc(Cl)cc1)=N[C@H]2CC(N)=O", + "CC1=C(C(=O)Nc2cccnc2)C(c2cccnc2)n2nc(SCc3ccccc3Cl)nc2N1", + "CCOC(=O)c1sc(N2C(=O)C(=O)C(=C(O)c3ccc(C)c(F)c3)C2c2cccnc2)nc1C", + "CC(NC(=O)c1cn[nH]c1-c1ccccc1F)c1ccc(NC(=O)c2ccncc2)cc1", + "O=C(Cc1cn(-c2ccccc2)nc1-c1ccc(F)cc1)NCC(=O)Nc1cccnc1", + "O=S(=O)(Cc1ccccc1)N1C=Cc2ccccc2C1c1c[nH]c2ccccc12", + "O=C(Cn1c2ccccc2c(=O)c2ccccc21)N[C@@H](Cc1ccccc1)C(=O)O", + "Cc1ccc(C#Cc2ccc(S(=O)(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)s2)cc1", + "COC(=O)c1ccc(Oc2cn[nH]c2-c2ccc(OCc3ccccc3)cc2O)cc1", + "CCN1C(=O)c2ccccc2Oc2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc21", + "O=C(NC(Cc1c[nH]c2ccccc12)c1nc2ccccc2[nH]1)c1ccccc1", + "CN(/N=C/c1ccc(O)c(O)c1)c1nc(-c2ccccc2)cc(-c2ccccc2)n1", + "Cc1ccccc1NC(=O)c1cnn(-c2ccccc2)c1NC(=O)c1ccccc1", + "CCN1C(=O)c2cccnc2Sc2cc(CNC(=O)c3cccc4[nH]ccc34)ccc21", + "CC(=O)Nc1ccc(C(=O)CSc2nnc(-c3ccccc3)n2-c2ccccc2)cc1", + "O=C(CN1C(=O)c2cccnc2Oc2ccccc21)NCCc1c[nH]c2ccccc12", + "CCCN1C(=O)COc2ccc(-c3noc(-c4cccc(NC(=O)c5ccco5)c4)n3)cc21", + "O=C(NC(Cc1ccccc1)c1nc2ccccc2[nH]1)c1cc(-c2ccccn2)n[nH]1", + "Cc1ccc(-c2cc(C(=O)NCc3nncn3-c3ccccc3)c3c(C)noc3n2)cc1", + "COc1ccn2c(C(=O)Nc3ccc(NC(=O)c4cc5ccccn5n4)cc3C)cnc2c1", + "CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1", + "O=c1ccc2ccc(Oc3cc4cc(O)c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc4oc3=O)cc2o1", + "CCn1c(=O)c(-c2cc(NC(=O)Nc3ccccc3)c(F)cc2Br)cc2cnc(NC)cc21", + "COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1", + "COc1ccc(Cn2c(=O)c3ncccc3n(CC(=O)NCc3ccccc3Cl)c2=O)cc1", + "O=C(c1cc(F)ccc1F)N1CCC2(C1)Nc1cccnc1N=C2NCc1ccccc1", + "O=C1[C@H](CC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(O)cc2)N1c1ccc(F)cc1", + "O=C1C(CCC(O)c2ccc(F)cc2)C(c2ccc(O)cc2)N1c1ccc(F)cc1", + "O=C1c2ccc(Nc3ccc(F)cc3F)cc2CCc2ccc(OC[C@H](O)CO)cc21", + "O=C(Cn1cc(S(=O)(=O)N2CCCC2)ccc1=O)c1ccc(-c2cccc(C(F)(F)F)c2)cc1", + "CCOCCn1cc(C(=O)Nc2ccc(-n3nc(-c4cccnc4)cc3C(F)(F)F)cn2)ccc1=O", + "O=C(COc1ccc(F)cc1)NCC(c1ccccc1)c1c[nH]c2ccccc12", + "COc1ccc(C(CNC(=O)c2ccc(F)cc2)c2c[nH]c3ccccc23)cc1", + "CC(C(=O)Nc1cc(C#N)ccc1CCCC(=O)O)c1ccc(F)c2ccccc12", + "COc1ccc(C2C3=C(CCCC3=O)Nc3c(C(=O)Nc4ccc(F)cc4)cnn32)cc1", + "O=C(CSc1nnc(Cc2ccccc2)n1Cc1ccccc1)Nc1ccc(F)cc1", + "Cc1cc(NC(=O)c2cccn(Cc3ccccc3C)c2=O)c2ccccc2n1", + "O=C(N[C@H](CO)Cc1ccccc1)c1cc(-c2ccccn2)nc2ccccc12", + "O=C(NCCc1c[nH]c2ccccc12)c1cc2occc2n1Cc1ccccc1", + "N#Cc1c(NC(=O)C2COc3ccccc3O2)sc2c1CCN(Cc1ccccc1)C2", + "O=C(NO)c1ccc(Cn2c(=O)n(CCc3ccccc3)c(=O)c3ccccc32)cc1", + "CCOc1c(C(=O)OC)sc2ccc(NC(=O)c3[nH]nc4c3CCc3ccccc3-4)cc12", + "CCN1C(=O)c2cccnc2Sc2cc(CNC(=O)C3COc4ccccc4O3)ccc21", + "COc1cccc(CNC(=O)c2nc3scc(COCc4ccc(C(=O)O)cc4)c3c(=O)[nH]2)c1", + "Cc1nn(-c2ccccc2)c2sc(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc12", + "COc1ccc(C(NC(=O)c2cnc(-c3cccnn3)[nH]c2=O)c2ccc(OC)cc2)cc1", + "C[C@H]1C(=O)N2c3ccccc3[C@@]3(O)C[C@@H]4C(=O)N[C@](C)(c5nc6ccccc6c(=O)n54)N1[C@@H]23", + "COc1ccccc1-c1ccc(=O)n(CC(=O)Nc2ccccc2-c2ccc(=O)n(C)n2)n1", + "Cc1cc(C)n(-c2nc(-c3ccccc3)cc(=O)n2CC(=O)Nc2ccc3c(c2)OCO3)n1", + "CC1(c2cccc(CNC(=O)CN3C(=O)Cn4c(cc5ccccc54)C3=O)c2)NC(=O)NC1=O", + "Cc1[nH]c(=O)c(C#N)c(C)c1CSc1nnc(-c2ccccc2)n1Cc1ccccc1", + "c1ccc2[nH]c(CN(Cc3nc4ccccc4[nH]3)Cc3nc4ccccc4[nH]3)nc2c1", + "COc1cc(-c2c(NC(=O)c3ccco3)oc3c(C)cccc3c2=O)cc(OC)c1OC", + "O=C(Nc1ccncc1)c1cn(Cc2ccc(Cl)c(Cl)c2)c(=O)c2cnn(C3CCNCC3)c12", + "COc1ccc(C(=O)c2cn(C(C)C)c3ncnc(N)c23)cc1NC(=O)Nc1ccc(Cl)cc1Cl", + "O=S(=O)(NCCCN1c2ccccc2CCc2ccc(Cl)cc21)c1ccc(OC(F)(F)F)cc1", + "Cc1ccc(C(=O)Nc2ccc(C(=O)NCCNC(=O)c3ccccc3Cl)cc2)cc1", + "CCc1ccc(NC(=O)N2CCc3nc4cc(-c5ccccc5Cl)[nH]n4c(=O)c3C2)cc1", + "COc1ccc(-c2cc(N3CCC(C(=O)Nc4cc(Cl)ccc4C#N)CC3)ncn2)cc1", + "CC(C)NC(=O)c1ccc(-c2nc3cc(NS(=O)(=O)c4cc(F)cc(F)c4)ccc3n2C)cc1", + "CCN(C)S(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4cnc(C5CC5)nc4)cc23)c1F", + "Cc1nc(N2CCN(c3ccccn3)CC2)c2c(C)c(C(=O)Nc3ccc(F)cc3F)sc2n1", + "COc1ccc(OC)c(NC(=O)CCc2c(-c3ccc(F)cc3)nc3ccccn23)c1", + "O=C(CSc1nc2c(oc3ccccc32)c(=O)n1CC1CCCO1)NCc1ccc(F)cc1", + "Cc1ccc(-n2nc(C(=O)Nc3cccc(C4(C)NC(=O)NC4=O)c3)c3c2CCC3)c(F)c1", + "COc1ccc(-c2cc3nc4c(c(=O)n3[nH]2)CN(C(=O)NCc2cccc(F)c2)CC4)cc1", + "O=C(Cc1c(Sc2cccc(F)c2)[nH]c2ccccc12)N1CCN(c2ncccn2)CC1", + "CN(C(=O)COc1ccccc1)C(c1ccccc1)c1c[nH]c2ccccc12", + "COc1ccc(C(CNC(=O)c2ccccc2)c2c[nH]c3ccccc23)cc1", + "COc1cccc(C(=O)NCC(c2ccccc2)c2c[nH]c3ccccc23)c1", + "COc1ccccc1C(=O)NCC(c1ccccc1)c1c[nH]c2ccccc12", + "COc1ccc(C(=O)NCC(c2ccccc2)c2c[nH]c3ccccc23)cc1", + "O=C(Nc1ccc2c(c1)CN(C(=O)C1CC1)CC2)c1ccc2ccccc2c1", + "Cc1ccc(S(=O)(=O)CCCC(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)cc1", + "CC(/C=C1\\SC(=S)N(CCCC(=O)Nc2ccc(C(=O)O)c(O)c2)C1=O)=C\\c1ccccc1", + "COc1ccc2c(C)c(CC(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)c(=O)oc2c1", + "Cc1c(C)c2ccc(OCC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)cc2oc1=O", + "COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)COc1ccc2c(C)cc(=O)oc2c1", + "Cc1cc(=O)oc2cc(OC(C)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)ccc12", + "CCc1cc(=O)oc2cc(OCC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)ccc12", + "Cc1cc(O)c2c(C)c(CC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)c(=O)oc2c1", + "O=C(NCCn1cc(-c2cccnc2)cn1)C(c1ccccc1)c1ccccc1", + "CN(C)C(=O)Cc1ccc(NC(=O)c2ccc(-n3cnc4ccccc43)cc2)cc1", + "O=C(Nc1nc(CN2CCc3ccccc3C2)cs1)c1ccc(N2C(=O)CCC2=O)cc1", + "O=C(Nc1nc2c(s1)CN(Cc1ccccc1)CC2)c1cccc(N2C(=O)CCC2=O)c1", + "O=S(=O)(Nc1ccccc1Cc1nc(-c2cccnc2)no1)c1ccc2c(c1)CCCC2", + "CCN1C(=O)c2cccnc2Sc2cc(CNC(=O)c3ccc(NC(C)=O)cc3)ccc21", + "COc1ccc(C(=O)NCC(=O)Nc2ccc(-n3cnc4ccccc43)cc2)cc1OC", + "COc1ccc(C(=O)Nc2ccc(-n3c(C)nc4ncccc4c3=O)cc2C)cc1OC", + "O=C(NCc1ccc2c(c1)CCC2)c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1", + "COc1ccc(-c2cn(CC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)c(=O)cn2)cc1", + "Cn1c(=O)c2cc(C(=O)Nc3ccc4c(c3)OCCO4)n(Cc3ccccc3)c2n(C)c1=O", + "Cc1ccc(NC(=O)CCn2c(=O)[nH]c(=O)c3ccccc32)cc1NS(=O)(=O)c1ccccc1", + "O=C(O)COc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2cccnc2)c1", + "Cc1nc2ccccn2c(=O)c1Cc1nnc(SCc2cc(=O)c3cccc(C)c3[nH]2)n1C", + "CCOc1ccccc1-c1noc(Cn2cnc3c(cnn3-c3ccc(CC)cc3)c2=O)n1", + "Cn1c(=O)[nH]c2ccc(C(=O)NCCC3CN(c4ncnc5[nH]ncc45)c4ccccc43)cc21", + "O=C(O)CC(=O)OC[C@H]1O[C@@H](Oc2cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@@H](O)[C@@H]1O", + "O=C(O)CC(=O)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@@H]1O", + "O=C(O)[C@H]1O[C@@H](Oc2c(-c3ccccc3)cc(O)c(-c3ccccc3)c2O)[C@H](O)[C@@H](O)[C@@H]1O", + "CCOc1ccc(C(CNC(=O)c2ccc(Br)o2)c2c[nH]c3ccccc23)cc1OC", + "O=C(Nc1cccc(Br)c1)N1CCN(Cc2nc3cccnc3n2-c2ccccc2)CC1", + "CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C", + "Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)OCCO3)Cc2ccc(Cl)cc2)cc1", + "COc1cc(OC)cc(C(=O)Nc2ccc(Cl)c(-c3nc4ccc(N(C)C)cc4[nH]3)c2)c1", + "O=C1CN(C(=O)c2cccc(NC(=O)CC(c3ccc(Cl)cc3)n3cccc3)c2)CCN1", + "COc1cc2ncc(C#N)c(N3CCC(C(=O)Nc4cccc(Cl)c4)CC3)c2cc1OC", + "O=C(Nc1cccnc1)N1CCC(Cc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)CC1", + "Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2[nH]c(C#N)cc12", + "Cc1ccc(S(=O)(=O)N2CCCc3cc(NC(=O)Cc4ccc(F)cc4)ccc32)cc1", + "O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(C(=O)C2CC2)CC1", + "CC1=C(C(=O)OC(C)C)C(c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)NC(=O)N1", + "O=C(Nc1ccc(CNC(=O)c2ccccc2OCC2CC2)cc1)c1ccncc1", + "COc1ccc(OC)c(/C=N/NC(=O)CCn2c3ccccc3c3ccccc32)c1", + "Cc1ccc(C)c(OC(C)C(=O)Nc2ccc(-c3csc4nc(C)cc(=O)n34)cc2)c1", + "Cc1ccc(-c2nc(NC(=O)C(C(C)C)N3C(=O)c4ccccc4C3=O)sc2C)cc1", + "Cc1ccc(S(=O)(=O)CCCC(=O)Nc2ccccc2-c2nc3ccccc3[nH]2)cc1", + "CCN1C(=O)c2cccnc2Sc2cc(CNC(=O)COc3cccc(C)c3)ccc21", + "COc1ccc2cc(C(=O)N[C@@H](Cc3ccccc3)C(=O)NCc3ccco3)[nH]c2c1", + "COc1ccc(OC)c(-c2cc(C(=O)NCc3ccc(-c4ccoc4)cc3)n(C)n2)c1", + "CNC(=O)c1c(NC(=O)c2ccc(-c3ccccc3)cc2)sc2c1CCN(C(=O)OC)C2", + "COc1ccccc1OCC(=O)Nc1ccc2c(c1)Sc1ncccc1C(=O)N2C(C)C", + "Cc1[nH]nc2ccc(-c3cncc(OC[C@@H](N)Cc4c[nH]c5ccccc45)c3)cc12", + "Cc1cc2c(C(N)=O)cccc2n1-c1nc2c(c(NCc3ccccc3)n1)COCC2", + "CCc1cccc(NC(=O)N2CCc3nc4cc(-c5ccccc5)[nH]n4c(=O)c3C2)c1", + "Cc1cccc(CC(=O)Nc2cc(-c3cccs3)nn2-c2nc(=O)c3c([nH]2)CCCC3)c1", + "COc1ccc(OC)c(NC(=O)c2ccc(CSc3nnc(N)n3-c3ccccc3)cc2)c1", + "COCCOc1cnc(Sc2cc(C)c(-c3csc(NC(=O)c4ccncc4)n3)c(C)c2)cn1", + "C[C@@H]1N[C@H]2N(C1=O)c1ccccc1[C@@]2(O)C[C@@H]1C(=O)N[C@@H](C)c2nc3ccccc3c(=O)n21", + "COc1ccc(-c2nnc(COc3ccc(NC(=O)c4n[nH]c5c4CCCC5)cc3)o2)cc1", + "COc1cc(NC(=O)N2CCc3c(nc4cc(-c5ccccc5)[nH]n4c3=O)C2)cc(OC)c1", + "Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc2nc(N3CCNCC3)ccc2c1", + "O=C(c1ccc2nc[nH]c2c1)N1CCN(c2nc(-c3ccccn3)nc3c2CCC3)CC1", + "O=C(Cn1cnc2c(nnn2-c2ccccc2)c1=O)NCc1ccccc1CN1CCCC1=O", + "COc1cnc(-n2cnc(C)n2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12", + "CC(=O)NC(CSC1=CC2=C(C(=O)c3cccc(O)c3C2=O)C2(O)C(=O)C(O)C(C)(O)CC12O)C(=O)O", + "CCC(Oc1cccc(NC(=O)c2cccc(OC)c2)c1)C(=O)c1ccccc1", + "C[C@@H](C(=O)Nc1ccc(Cl)cc1)C1CCC(c2ccnc3ccc(F)cc23)CC1", + "COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C1CC(=O)N(Cc2ccc(Cl)cc2)C1", + "Cc1ccc(CN2CCc3ncn(CC(=O)NCc4ccc(F)cc4F)c(=O)c3C2)cc1", + "COC[C@H]1Cn2cc(-c3nc(Nc4ccnn4C)ncc3C)nc2C(=O)N1Cc1ccc(F)c(F)c1", + "Cc1cc(F)c(C(=O)Nc2cccc(-c3nncn3C(C)C)n2)cc1-n1cnc(C2CC2)c1", + "CN(Cc1ccc(O)cc1)C(=O)CC(NC(=O)c1ccccc1)c1ccccc1", + "COc1ccc(/C=C2\\CN(C)C/C(=C\\c3c[nH]c4ccccc34)C2=O)cc1OC", + "COc1ccc(NC(=O)C(Cc2ccccc2)NC(=O)c2ccc(C)cc2)cc1", + "CCOc1ccc(C(CNC(=O)c2cccs2)c2c[nH]c3ccccc23)cc1OC", + "COc1ccc(CCC(=O)Nc2ccc3c(c2)CN(C(=O)c2cccs2)CC3)cc1", + "Cc1ccc(C)c(S(=O)(=O)Nc2ccc3c(c2)CCCN3C(=O)c2ccccc2)c1", + "CCOc1ccc(C(CNC(=O)c2ccco2)c2c[nH]c3ccccc23)cc1OC", + "COc1ccc(OC(C)C(=O)Nc2ccccc2C(=O)NCc2ccccc2)cc1", + "CCOc1ccc2ccccc2c1C(=O)Nc1ccc(N2CCCC2=O)c(OC)c1", + "COc1ccc(-c2cc(C(=O)N3CCN(C(=O)c4cccc(O)c4)CC3)sc2C)cc1", + "O=C(c1ccccc1)N1CCCc2cc(NS(=O)(=O)CCOc3ccccc3)ccc21", + "COc1ccc(CC(=O)Nc2ccc3c(c2)CN(C(=O)c2ccco2)CC3)cc1OC", + "Cc1ccc(/C=C2\\SC(=S)N(CCCCCC(=O)Nc3ccc(C(=O)O)c(O)c3)C2=O)cc1", + "CN1CCN(c2ccc(Nc3c4ccccc4nc4ccccc34)cc2)CC1", + "Cc1cc(C)c(-c2n[nH]c(C)c2C)cc1C(=O)N1CC(c2ccc(C#N)cc2)C1", + "CC(=O)N(Cc1ccccc1)c1nc(C)c(C(=O)NCCc2c[nH]c3ccccc23)s1", + "COc1ccc(-c2n[nH]c(C)c2CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1", + "CC(C)Cc1nnc(-c2cc3ccccc3n2CC(=O)NCc2ccc3c(c2)OCO3)o1", + "COc1cc(Oc2ccnc3cc(OC)c(OC)cc23)ccc1NC(=O)NC(C)c1nccs1", + "CCn1c(=O)[nH]c2cc(C(=O)N3CCC(C(=O)Nc4ccc5c(c4)OCO5)CC3)ccc2c1=O", + "COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)Cn1cnc2cc(OC)c(OC)cc2c1=O", + "CN(CCc1ccc(Nc2ncc(-c3cccnc3)s2)cc1)Cc1ccccc1", + "O=C(Cc1ccccc1)Nc1nnc(CCSCCc2nnc(NC(=O)Cc3ccccc3)s2)s1", + "O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](O/C(=C/c2ccccc2)C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O", + "COc1cc(O)c2c(=O)c(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(-c3ccc(O)cc3)oc2c1OC(C)=O", + "COC(=O)[C@H]1O[C@@H](Oc2cc3oc(-c4ccc(OC)cc4)cc(=O)c3c(O)c2OC)[C@H](O)[C@@H](O)[C@@H]1O", + "COc1cc(O)c2c(=O)c(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(-c3ccc(O)c(O)c3)oc2c1OC(C)=O", + "COc1c(O)cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](OC(C)=O)[C@@H](O)[C@H]2O)cc1O", + "COC(=O)[C@]1(Cc2ccc(O)c(CC=C(C)C)c2)OC(=O)C(O)=C1c1ccc(O)cc1", + "C/C=C(\\C)c1cc(OC)c(C)c2c1Oc1c(CO)c(O)cc(/C(C)=C/C(=O)O)c1C(=O)O2", + "COC(=O)C1(Cc2ccc(O)c(CC3OC3(C)C)c2)OC(=O)C(O)=C1c1ccc(O)cc1", + "O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](OC(=O)/C=C/c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O", + "COc1cc2c(Nc3ccc(Cl)c(Cl)c3F)ncnc2cc1OCC1C[C@@H]2CN(C)C[C@@H]2C1", + "COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCCCC1", + "CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1", + "C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1", + "CC1Cc2cc(C(O)=C3C(=O)C(=O)N(CCN(C)C)C3c3cccc(Cl)c3)ccc2O1", + "CC(C)Cn1nc(CC(=O)NCCc2c[nH]c3ccc(Cl)cc23)c2ccccc2c1=O", + "CCSc1ncc(Cl)c(C(=O)NC(Cc2ccccc2)C(=O)NCc2ccc(C)cc2)n1", + "CCCSc1ncc(Cl)c(C(=O)NC(Cc2ccccc2)C(=O)Nc2ccc(OC)cc2)n1", + "CCOc1ccc(NC(=O)C(Cc2ccccc2)NC(=O)c2nc(SCC)ncc2Cl)cc1", + "COc1cc(N2CCC(N)CC2)ccc1Nc1ncc(Cl)c(-c2c[nH]c3ccccc23)n1", + "C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2Cl)c1", + "CC(C)OCCCn1c(=O)c2ccccc2n2c(CCC(=O)Nc3ccc(F)c(F)c3)nnc12", + "O=C(NC1CCN(c2ccc(C(F)(F)F)cn2)CC1)N1CC=C(c2c[nH]c3ncccc23)CC1", + "COc1ccccc1CN1C(=O)N[C@@H](CCC(=O)NCCc2c[nH]c3ccc(F)cc23)C1=O", + "CN(c1nccc(=O)[nH]1)C1CCN(c2nc3ccccc3n2Cc2ccc(F)cc2)CC1", + "CC(C)Oc1ccc(C(=O)NCCn2ncc3c(NCc4ccc(F)cc4)ncnc32)cc1", + "COc1ccc2ccccc2c1/C=N/NC(=O)CCC(=O)Nc1cc(C)ccc1C", + "CCOC(=O)c1nn(-c2ccccc2)c(=O)cc1OCC(=O)Nc1ccc(C(C)C)cc1", + "CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)N1CCOCC1)c1cccc2ccccc12", + "Cc1cc(C)cc(Nc2c(-c3ccc(N4CCOCC4)cc3)nc3cnccn23)c1", + "C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c(C(N)=O)c2N)C1", + "N#Cc1ccc(CN2CCC(NC(=O)CC3NC(=O)c4ccccc4NC3=O)CC2)cc1", + "C[C@H](NC(=O)[C@@H](C)n1cnc2ccccc2c1=O)C(=O)NCCc1c[nH]c2ccccc12", + "COCCNC(=O)Cc1c(C)n(Cc2ccccc2)c2nc(-c3ccccc3)nn2c1=O", + "CCOC(=O)c1c(NC(=O)CSc2nnc3c(n2)[nH]c2c(C)cc(C)cc23)sc2c1CCCC2", + "CN1C(=O)NC2(CCN(C(=O)Nc3cccc(C(=O)N4CCc5ccccc54)c3)CC2)C1=O", + "COc1cc2ncnc(Oc3ccc(CC(=O)Nc4cnn(C(C)C)c4)cc3)c2cc1OC", + "CN(C[C@@H]1COCCO1)S(=O)(=O)Nc1ccc2ccc3ncc(-c4cnn(C)c4)cc3c(=O)c2c1", + "COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3cc(C4CC4)nn3C)c12", + "Cc1c(CCC(=O)N[C@H](CSCc2ccccc2)C(=O)O)c(=O)oc2c(C)c(O)ccc12", + "CSCC[C@H](NC(=O)COc1ccc2c(C)c(Cc3ccccc3)c(=O)oc2c1)C(=O)O", + "Cc1cc(Nc2ccc(F)c(C[C@@]3(C(=O)O)CCN(Cc4cccc(Cl)c4F)[C@H](C)C3)n2)n[nH]1", + "O=C(CCCCCCNC(=O)c1cnc(N(c2ccccc2)c2ccccc2Cl)nc1)NO", + "CN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4ccnc(N)n4)cc3)cc2C(F)(F)F)CC1", + "O=C(NCCCN1CCOCC1)c1ccc(OCc2nnc(C(=O)Nc3ccccc3F)s2)cc1", + "COCCOc1cc(F)c2c(Nc3ccc(NC(=O)Cn4cc(C(C)C)nn4)cc3)ncnc2c1", + "Cc1ccc(COc2cn(CC(=O)NCCc3ccccc3)c(C)cc2=O)cc1", + "NC(=O)c1cccc(Oc2ccc(NC(=O)C34CC5CC(CC(O)(C5)C3)C4)cc2)c1", + "COc1ccccc1OCCNCC(O)COc1cccc2[nH]c3ccccc3c12", + "CC1(C)CCc2cc(CC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)ccc2O1", + "COc1cc(C(=O)NCC(c2cccs2)N2CCc3ccccc32)cc(OC)c1OC", + "CC(C)c1ccc(-c2cc3c(=O)n(CCC(=O)NCCc4cccs4)ccn3n2)cc1", + "COc1ccc(-c2n[nH]c(C)c2CC(=O)NCCc2c[nH]c3ccc(OC)cc23)cc1", + "COc1ccc2c(c1)cc(C(=O)N[C@@H](C)C(=O)NCCc1c[nH]c3ccccc13)n2C", + "Cc1ccc(S(=O)(=O)N2CCN(CC(=O)N/N=C/c3cccc4ccccc34)CC2)cc1", + "C#Cc1cccc(Nc2ncnc3cc(OC)c(OCCCCCCC(=O)NO)cc23)c1", + "COC(=O)c1ccc(C(=O)NCc2nn(CCN3CCCC3)c(=O)c3ccccc23)cc1", + "COCCOC(=O)c1c(N)n(CCc2ccc(OC)c(OC)c2)c2nc3ccccc3nc12", + "Cc1cccc(C)c1N(CC(=O)Nc1ccc(-c2ncon2)cc1)C(=O)C1CCS(=O)(=O)CC1", + "CCCc1nc(C(C)(C)O)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1", + "CC(C)(C)OC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NNc1ncnc2ccccc12", + "COc1cc(OC)cc(C(=O)NCCn2ncc3c(NCCc4ccccc4)ncnc32)c1", + "Cc1ccc(Nc2nc(C)cc(N3CCN(C(=O)Nc4ccc5c(c4)OCO5)CC3)n2)cc1", + "CCn1cnc(S(=O)(=O)N2CCCC(C(=O)Nc3ccc(-c4nc5ccccc5[nH]4)cc3)C2)c1", + "COc1cc(OC)c(-c2coc3cc(OC4OC(CO)C(O)C(O)C4O)c(OC)c(O)c3c2=O)cc1O", + "O=C(/C=C/c1ccc(O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O", + "COc1cc(-c2coc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c(O)c3c2=O)cc(O)c1OC", + "COc1c(O)cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C", + "COc1c(O)cc2c(=O)c3c(O)cc(O)c(CC=C(C)C)c3oc2c1CC=C(C)C", + "COc1c(O)cc2oc3cc4c(c(O)c3c(=O)c2c1CC=C(C)C)CCC(C)(C)O4", + "COc1c(O)cc2oc3cc(O)c4c(c3c(=O)c2c1CC=C(C)C)OC(C)(C)CC4", + "CC1(C)Oc2cc3oc(-c4cc(O)cc(O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)c4)cc3cc2CC1O", + "CC1=C(C(=O)OCC2CCCO2)C(c2ccc(F)c(F)c2)C2=C(CC(C)(C)CC2=O)N1", + "CN1CCN(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3CCO)CC4)c2)CC1", + "CNC(=O)c1cn(C[C@H](F)CCc2ccc(NC(=O)Cc3cc(OC4CC(F)(F)C4)cc(C)n3)nn2)nn1", + "Cc1cccc(C(=O)Nc2c(C(=O)N3CCC(C)CC3)[nH]c3ccc(C)cc23)c1", + "Cc1ccc2cc(CCC(=O)NCCN3CCc4ccccc4C3)c(=O)[nH]c2c1", + "CC(C)(COCc1ccccc1)NC(=O)Nc1ccc(=O)n(Cc2ccccc2)c1", + "COc1ccc2[nH]cc(CCNC(=O)[C@H](C(C)C)N3Cc4ccccc4C3=O)c2c1", + "CCN(CC)Cc1ccc2cc(COC(=O)Nc3ccc(C(=O)NO)cc3)ccc2c1", + "CC(C)CCn1cnc2ccc(NC(=O)Cc3ccc4c(c3)OCCCO4)cc2c1=O", + "C[C@@H](O)[C@H](NC(=O)c1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1)C(=O)NO", + "CCOc1ccccc1CNC(=O)C1CCN(S(=O)(=O)c2ccc3[nH]c(=O)ccc3c2)CC1", + "CC(C)C(NC(=O)c1ccc(O)cc1)C(=O)N1CCCC1C(=O)Nc1c(O)cccc1C(=O)O", + "CC(C)Oc1ccc(S(=O)(=O)N2CCN(c3ccc(-c4ncco4)c(OCC(=O)O)c3)CC2)cc1", + "Cc1n[nH]c(C)c1CCC(=O)NC(Cc1ccccc1)c1nc2ccccc2n1C", + "CCN1CCN(c2nc3ccccc3nc2C(C#N)S(=O)(=O)c2cc(C)ccc2C)CC1", + "O=C(c1cc(-c2cccs2)[nH]n1)N1CCCN(C2CCN(Cc3ccccc3)C2=O)CC1", + "O=C(CCCCCCNC(=O)c1cnc(N(c2ccccc2)c2ccccc2)nc1)NO", + "COc1cc(OC)cc(C(=O)Nc2ccc(-c3ccc(N4CCN(C)CC4)nn3)cc2)c1", + "COc1ccc(NC(=O)Nc2cccc(-c3ccc(N4CCCCC4)nn3)c2)c(OC)c1", + "CCCc1nn(C)c2c(=O)nc(-c3cc(S(=O)(=O)Nc4ccc(C)cc4)ccc3OCC)[nH]c12", + "COc1cccc(Nc2nc(N3CCN(c4ccccc4OC)CC3)nc3c2cnn3C)c1", + "Cc1nc(-c2cn3c(n2)-c2ccc(-c4cnn(C(C)(C)C(=O)O)c4)cc2OCC3)n(C(C)C)n1", + "O=C(CC1C(=O)Nc2ccccc21)OC[C@H]1O[C@@H](OCCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O", + "CCc1c(C(=O)NCCc2ccc(N3CCCCC3)cc2)[nH]c2ccc(Cl)cc12", + "COc1cc(OC)c(NC(=O)Nc2ccc3nc(N4CCN(C)CC4)cc(C)c3c2)cc1Cl", + "CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2=CN1C(C)C(=O)O", + "CC(C)(C)c1cc(C(C)(C)C)c(NC(=O)c2c[nH]c3ccccc3c2=O)cc1O", + "CCN(CC)C(=O)c1ccc(C2=CC3(CCNCC3)Oc3cccc(O)c32)cc1", + "CCc1cc2c(cc1CC)CC(NC[C@H](O)c1ccc(O)c3[nH]c(=O)ccc13)C2", + "O=C(Nc1ccc(C(=O)OCC2CCCN3CCCCC23)cc1)c1ccccc1", + "CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCc2ccccc2N(CC(=O)O)C1=O", + "CC(C)CC(C(=O)NCCCc1nc2ccccc2[nH]1)N1Cc2ccccc2C1=O", + "Cc1ccc(CNC(=O)c2ccc(-n3ccnc3SCC(=O)NC(C)(C)C)cc2)cc1", + "CC(C)c1ccc(C(=O)NC(Cc2ccccc2)c2nnc(N3CCSCC3)o2)cc1", + "O=C(Cc1ccc(-n2c(=O)[nH]c3ccsc3c2=O)cc1)N1CCC(N2CCCCC2)CC1", + "COc1cccc(C(=O)Nc2ccc(OCCN3CCOCC3)c(-c3ccnn3C)c2)c1", + "CC(=O)Nc1cccc(NC(=O)C2CCC(C(=O)Nc3cccc(NC(C)=O)c3)CC2)c1", + "CC(C)CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4nccnc34)cc2)CC1", + "O=C(O)[C@H](Cc1ccccc1)NC(=O)N1CCN(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)CC1", + "Cc1cc2cc(Oc3ccnc(Nc4cccc(CS(=O)(=O)NCCN(C)C)c4)n3)ccc2[nH]1", + "CC1=C(C(=O)O)/C(=C\\CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(OC(=O)/C=C/c2ccc(O)cc2)C1", + "O=C(/C=C/c1ccc(O)cc1)OCC1=C[C@@H](O)[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12", + "CC1=C(C(=O)O)/C(=C\\CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(OC(=O)/C=C\\c2ccc(O)cc2)C1", + "CC1=C(C(=O)O)/C(=C\\CO[C@@H]2O[C@H](COC(=O)/C=C/c3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]2O)C(O)C1", + "O=C(/C=C/c1ccc(O)cc1)O[C@H]1[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@@]2(CO)O[C@@H]12", + "O=C(/C=C/c1ccc(O)cc1)OC[C@]12O[C@H]1[C@@H](O)[C@@H]1C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]12", + "CC1OC2OC(=O)C3(C)CC4=C(CO)C5=C(CC(=O)C4(C)C(C1=O)C23)C(C)(C)OC(=O)C5", + "CC(C)(Cc1c[nH]c2ccc(Cl)cc12)NCCOc1ccccc1OCC1CC1", + "COc1cc(C(=O)N2CCCC(C)(C(=O)NCc3ccc(F)cc3)C2)cc(OC)c1OC", + "COc1ccc(NC(=O)N2CCCN(C3CCN(Cc4ccc(F)cc4)C3=O)CC2)cc1", + "CC(C)(C)Cn1c(N)nc2ccc(-c3[nH]c(C(C)(C)C)nc3-c3ccc(F)cc3)nc21", + "CCCCOc1ccc(CNC(=O)C2CCN(C(=O)c3cc4ccsc4[nH]3)CC2)cc1", + "COc1ccc(C2CC(c3cccc(NS(C)(=O)=O)c3)=NN2C(=O)C2CCCCC2)cc1", + "COc1cccc(CNC(=O)C2(C)CCCN(C(=O)Nc3ccc4c(c3)OCCO4)C2)c1", + "COc1cc(CS(=O)(=O)c2nc3ccccc3n2CC(=O)N2CC(C)OC(C)C2)cc(OC)c1", + "CC1CCN(C(CNC(=O)c2ccccc2Cn2cncn2)c2ccccc2)CC1", + "CCc1ccc2occ(C(=O)NC3CCCN(c4cc(N5CCOCC5)ncn4)C3)c2c1", + "Cn1c(=O)n(C)c2nc(NC(=O)CCC(=O)N3CCC(C)(c4ccccc4)CC3)ccc21", + "Cc1nn(C(C)(C)C)c2nc(C(C)C)cc(C(=O)Nc3ccc4c(c3)OCC(=O)N4C)c12", + "CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)[C@H](C(=O)O)C(C)C", + "CC(C)(O)c1cc(Nc2cc(Oc3cn(C4CC4)nc3C3CCOCC3)ccn2)ccn1", + "O=C(Nc1ccccc1)Nc1ccc(NC(=O)N2CCCC(C(=O)NCC3CC3)C2)cc1", + "COc1cccc(NC(=O)N(Cc2nnc3n2CCCCC3)c2ccc(OC)c(OC)c2)c1", + "CCOC(=O)c1ccc(NC(=O)CSc2cc(N3CCC(C(=O)NC4CC4)CC3)ncn2)cc1", + "CCOc1ccc(NS(=O)(=O)c2cc(C(=O)N3CCN(c4cccc(C)c4)C(C)C3)n[nH]2)cc1", + "CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N1CCC(C(=O)N2CCn3c2nc2ccccc23)CC1", + "CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2Cc1ccccc1", + "CCOC(=O)[C@H](C)C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)CCC(=O)O", + "CN1CCc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)N(C)C)CC[C@@H]3NC(=O)C(=O)Nc3ccc(Cl)cn3)sc2C1", + "CC(C)(C)C(NC1=NC(=S)N(CC#N)C12CCCCC2)C(Oc1ccc(Cl)cc1)n1cncn1", + "Cc1cc(Nc2ncc(F)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n2)ccc1N1CCN(C)CC1", + "Cc1cc(C)cc(C(=O)N(NC(=O)c2ccc3c(c2C)CCCO3)C(C)(C)C)c1", + "CCOc1ccc(C(CNC(=O)CC(C)C)c2c[nH]c3ccccc23)cc1OC", + "CC(C)(C)c1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCCc2c[nH]c3ccccc23)cc1", + "COC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)c1ccc(OC)cc1", + "COc1ccccc1C1(CNC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)CCOCC1", + "COc1ccc(C2c3cc(OC)c(OC)cc3CCN2C(=O)N[C@@H](CCSC)C(=O)O)cc1", + "CCCCN(CCCNc1nc(C(=O)OCC)nc2ccccc12)c1ccccc1", + "Cc1ccc2[nH]cc(CCNC(=O)C3CCCN(C(=O)c4[nH]c(C)cc4C)C3)c2c1", + "O=C(Nc1ccc(SCCCC(=O)N2CCC(Cc3ccccc3)CC2)nn1)C1CC1", + "CC(=O)Nc1cn[nH]c1C1CCCN(C(=O)Cc2coc3cc(C)c(C(C)C)cc23)C1", + "Cc1cc(O)cc(=O)n1CCCC(=O)N1CCCC1c1nc2ccccc2n1C(C)C", + "CCOC(=O)CC1(NC(=O)N2CCc3c([nH]c(-c4ccccc4)nc3=O)C2)CCCCC1", + "CCCC(NC(=O)Cc1ccc(OCC)c(OCC)c1)C(=O)Nc1nc2ccccc2[nH]1", + "CCN(CC)S(=O)(=O)c1ccc(-n2cnc(C(=O)Nc3cc(C(C)(C)C)ccc3O)c2)cc1", + "C=CC(=O)Nc1cccc(Nc2cc(N3CCCC[C@H]3CCO)nc3c(CC)cnn23)c1", + "CCC[C@H](Nc1nc(-c2ccc(NC(=O)NCC)c(OC)c2)ncc1C)c1cccnc1", + "CN1CCN(c2nc(-c3ccc(C(=O)NC4(C(=O)NCC#N)CCCCC4)cc3)cs2)CC1", + "O=C(CCc1ccc(O)c(O)c1)C[C@H](CCc1ccc(O)c(O)c1)O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O", + "CC(O)C(O)(Cc1ccc(O)cc1)C(=O)OCc1ccc(OC2OC(CO)C(O)C(O)C2O)cc1", + "C[C@H]1C(=O)C[C@@H]2C(C(=O)OCCc3ccc(O)cc3)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21", + "C[C@]1(OC(=O)/C=C\\c2ccc(O)cc2)C[C@@H](O)[C@]2(O)C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C12", + "CC1CC(=O)[C@]2(O)C(C(=O)OCCc3ccc(O)cc3)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12", + "C/C=C1\\[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)O)[C@H]1CC(=O)OCCc1ccc(O)cc1", + "C[C@]1(OC(=O)/C=C/c2ccc(O)cc2)C[C@@H](O)[C@]2(O)C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C12", + "O=C(C[C@@H]1C(C(=O)O)=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C1=C\\CO)OCCc1ccc(O)cc1", + "CC1CC(=O)[C@]2(O)C(C(=O)OCCc3ccc(O)c(O)c3)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12", + "C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CCOC(=O)c1cc(O)c(O)c(O)c1", + "O=C(C[C@@H]1C(C(=O)O)=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C1=C\\CO)OCCc1ccc(O)c(O)c1", + "CC#CCC(C)C(O)/C=C/C1C(O)CC2Oc3c(CCCC(=O)O)cccc3C21", + "CC#CCC(C)[C@H](O)/C=C/[C@@H]1[C@H]2c3cccc(CCCC(=O)O)c3O[C@H]2C[C@H]1O", + "COc1ccccc1C1C2=C(CC(C)(C)CC2=O)OC2(O)CC(C)(C)CC(=O)C12", + "CC(C)C(=O)c1c(O)cc(O)c2c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)C2C(C)C", + "CC(=O)OC1CC(O)(C(C)C)C2C(OC(=O)c3ccc(O)cc3)C=C(C)C(=O)CC12C", + "C[C@@H]1CN(c2ncc(Cl)c(Nc3ccc4c(c3)n(CCC(C)(C)O)c(=O)n4C)n2)C[C@H](C)C1(F)F", + "CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C", + "CC(C)c1cc(C(=O)N2Cc3ccc(CN4CCN(C)CC4)cc3C2)c(O)cc1O", + "CC[C@@H](C)[C@H](NC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)C(=O)O", + "COc1cccc(CNC(=O)C2(C)CCCN(C(=O)Nc3cc(OC)cc(OC)c3)C2)c1", + "CCN(CC)CC1CCCCN1CC(=O)N1c2ccccc2C(=O)Nc2cccnc21", + "COc1cccc(CCc2ccccc2OCC(CN(C)C)OC(=O)CCC(=O)O)c1", + "Cc1ccc(Cl)cc1N1CCN(C(=O)CCc2ccc(S(=O)(=O)NCC(C)C)cc2)CC1", + "O=C(NC1CCC(Oc2ccc(C(=O)O)cc2)CC1)NC12CC3CC(CC(C3)C1)C2", + "C/C=C(\\NC(=O)c1cccc(NC=O)c1O)C(=O)OC(C)C(OC(=O)C(C)CC)C(CC)C(=O)O", + "O=C(CCc1c[nH]c2ccccc12)N1CCCN(C2CCN(CC3CC3)C2=O)CC1", + "CC1NC(=O)CNC(=O)C(C(C)C)NC(=O)C(C)NC(=O)C(Cc2c[nH]c3ccccc23)NC1=O", + "CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC1=O", + "CC(=O)O[C@H]1C[C@@](O)(C(C)C)[C@@H]2[C@@H](OC(=O)c3ccc(O)cc3)CC(C)=CC[C@@]12C", + "C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2C(=O)[C@H](O)[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O", + "C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2C(=O)[C@@H](O)[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O", + "CC(C)C(=O)c1c(O)cc(O)c(C(C2=C(O)C(C)(C)C(=O)C(C)(C)C2=O)C(C)C)c1O", + "CC(=O)O[C@H]1C[C@@](O)(C(C)C)C2[C@@H](OC(=O)c3ccc(O)cc3)C[C@@]3(C)O[C@H]3C[C@]21C", + "CC(=O)OC1C[C@]2(C)C(O)CC(C)=C[C@H](OC(=O)c3ccc(O)cc3)C2[C@]1(O)C(C)C", + "OCc1cc([C@@H](O)CNCCCCCCOCCOCc2c(Cl)cccc2Cl)ccc1O", + "CCO[C@@H]1OC(=O)C[C@@H]1NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1ccc(N)c(Cl)c1)C(C)(C)C", + "CCc1ccc(CNC(=O)CC2CCN(C(=O)c3[nH]c(C)c(C)c3C)CC2)cc1", + "Cc1cc(N2CCN([C@H]3C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C3)CC2)n(-c2ccccc2)n1", + "C/C=C/C=C/C1C=CC2CC(C)CCC2C1(C)/C(O)=C1/C(=O)NC(C(C)O)C1=O", + "N[C@H]1CCCCNc2nc(ncc2C(=O)NCc2ccc(F)cc2)NCCCCCCNC1=O", + "CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@H]2CCCC[C@@H]21", + "CCC1=C(C)CN(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCC(C)CC3)cc2)C1=O", + "CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)Nc1ccc2c(C)cc(=O)oc2c1", + "Oc1cc(O)cc(CCCCCCCCCCCCc2cc(O)cc(O)c2)c1", + "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C", + "CC(C)=CCc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(CC=C(C)C)c1C(O)C(=O)O", + "CCOCCCNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C1CCC(C)CC1", + "CC(C)CN(C(=O)C1CN(Cc2nc3ccccc3c(=O)[nH]2)CCO1)C1CCN(C)CC1", + "CC(C)Cn1c(=O)[nH]c(=O)c2c(C(=O)N3CCCC34CCN(C)CC4)cc(C(C)C)nc21", + "CC(C)C(NC(=O)C1CCC(CNS(=O)(=O)c2ccc(Cl)cc2)CC1)C(=O)N1CCCCC1", + "Cc1cc(C)c(C)c(S(=O)(=O)NCCN(CCO)S(=O)(=O)c2c(C)c(C)cc(C)c2C)c1C", + "CCCCC/C=C/C/C=C/CCCCCCCc1cccc(O)c1C(=O)O", + "COC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)c1ccc(C(C)(C)C)cc1", + "CCCCCC/C=C\\CCCCCCCCCc1cccc(O)c1C(=O)O", + "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C", + "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C", + "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", + "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C", + "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C", + "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", + "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", + "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", + "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CCCC[C@]4(C)[C@H]3C[C@H](O)[C@]12C", + "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C", + "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C", + "C=C1CCC2C(C)(C)C(O)CCC2(C)C1CCC(C)CCOC(=O)CCC(=O)O", + "C=C1CCC2C(C)(C)CC(O)CC2(C)C1CCC(C)CCOC(=O)CCC(=O)O", + "CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCCCCCNCCCCN", + "OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3O[C@H](OC[C@H]4OC(O)[C@H](O)[C@@H](O)[C@@H]4O)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O", + "OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O", + "OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3O[C@H](O[C@]4(CO)O[C@H](CO)[C@@H](O)[C@@H]4O)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O", + "CCOP(=O)(OCC)C(=Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)P(=O)(OCC)OCC", + "CCCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O", + "CN(C(=O)c1ccccc1)c1cccc(C(=O)Nc2c(Br)cc(C(F)(C(F)(F)F)C(F)(F)F)cc2C(F)(F)F)c1F", + "Cn1nc(C(F)(F)F)cc1-c1ccc(OCc2ccc(Cl)cc2)c(-c2ccc(Cl)c(C(F)(F)F)c2)c1O", + "CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cc(C(=O)O)ccc21", + "CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2ccc(C(=O)O)cc21", + "O=C(N/N=C/c1ccc(Sc2nc3ccccc3c(=O)n2-c2ccccc2)o1)c1ccncc1", + "Cn1c(=O)[nH]c(=O)c2c(C3C(=O)Nc4ccccc43)c(-c3ccc4ccccc4c3)[nH]c21", + "CCOc1ccn(-c2ccc(F)cc2)c(=O)c1C(=O)Nc1ccc(Oc2ccnc(N)c2Cl)c(F)c1", + "O=C(Cc1ccc(F)cc1)Nc1c(C(=O)Nc2ccc3c(c2)OCCO3)oc2ccccc12", + "Cc1cc(-c2ncc(CNC(=O)c3ccc4c(c3)[nH]c3ccccc34)cc2F)ccn1", + "O=C1c2[nH]nc(-c3ccccc3O)c2C(c2ccc(O)cc2)N1Cc1ccc2c(c1)OCO2", + "CCC(Sc1nnc2c(n1)[nH]c1ccccc12)C(=O)N1c2ccccc2Sc2ccccc21", + "CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3F)cc2)cc1", + "COc1ccc(OC)c(-c2cc(C(=O)N/N=C/c3ccc(F)cc3)c3ccccc3n2)c1", + "N#Cc1c(-c2ccc(F)cc2)cc(-c2ccccc2)nc1SCC(=O)N1CCCC1C(=O)O", + "O=C(NCCn1ncc2c(=O)n(Cc3ccc(F)cc3)cnc21)c1cccc2ccccc12", + "Cn1cc(-c2ccc3c(Nc4cccc(NC(=O)Nc5cccc(F)c5)c4)ncnc3c2)cn1", + "COc1cc(C(=O)Nc2ccc3oc(-c4ccccc4F)cc(=O)c3c2)cc(OC)c1OC", + "N#Cc1ccc([C@@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1", + "COc1ccc(OC)c(C2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)c1", + "Cc1ncc(NC(=O)NC2c3ccccc3-c3ccccc32)c(-c2ccccc2)n1", + "O=C(NCCc1c[nH]c2ccccc12)c1cc(-c2ccccn2)nc2ccccc12", + "O=C(NCCc1c[nH]c2ccccc12)c1cc(-c2cccnc2)nc2ccccc12", + "O=C(NCCc1c[nH]c2ccccc12)c1cc(-c2ccncc2)nc2ccccc12", + "CCOC(=O)c1cccc(NC(=O)c2cnc(-c3ccccc3)nc2-c2ccncc2)c1", + "CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nc(=O)o[nH]2)cc1", + "O=C(/C=C/c1ccc(O)c(O)c1)O[C@H]1[C@@H](C(=O)O)OC(C(=O)O)=C[C@H]1OC(=O)/C=C/c1ccc(O)c(O)c1", + "COc1cc(C2Oc3ccc(-c4cc(=O)c5c(O)cc(O)cc5o4)cc3OC2CO)ccc1O", + "CC(C)(O)c1ccccc1-c1ccc2nc(/C=C/c3ccc(C(F)(F)F)cc3)[nH]c2c1", + "O=C(NCC1(c2nc(-c3ccccc3)cs2)CCOCC1)c1cccc(-c2noc(C(F)(F)F)n2)c1", + "COc1cccc([C@@H](Oc2ccc3c(cnn3-c3ccc(F)cc3)c2)[C@H](C)NC(=O)C(F)(F)F)c1", + "O=C(COc1cccc2c1CCN(Cc1ccc(F)cc1)C2=O)Nc1ccc2c(c1)OCO2", + "CCOc1ccc(NC(=O)c2cnn(-c3ccccc3)c2NC(=O)c2ccccc2F)cc1", + "COc1cccc(C(=O)N/N=C(/c2ccccc2F)c2c(C)[nH]n(-c3ccccc3)c2=O)c1", + "COc1ccccc1-n1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)c1ccccc1", + "CCOC(=O)c1ccccc1NC(=O)Cn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2ncccc21", + "Nc1ncc(-c2cnn(CCO)c2)c2scc(-c3ccc(NC(=O)Nc4cccc(F)c4)cc3)c12", + "Cc1cc(-c2ccc(CC(=O)Nc3ccc(-c4cccnc4)cc3)cc2)ccn1", + "CC1Oc2ccc(NC(=O)c3cccc(NC(=O)C4Cc5ccccc5O4)c3)cc2NC1=O", + "c1ccc(Cc2nn[nH]n2)c(COc2ccc(OCc3ccc4ccccc4n3)cc2)c1", + "Cc1cc(NC(=O)C2c3ccccc3Oc3ccccc32)n(-c2nc(=O)c3c([nH]2)CCC3)n1", + "Cn1cc(-c2cnc3ccc4ccc(CS(=O)(=O)NCc5ccccn5)cc4c(=O)c3c2)cn1", + "COc1ccccc1C(=O)NC(c1ccccc1)c1c(O)ccc2ccccc12", + "Cc1nc(F)ccc1-c1cc(Cn2ccn(C)c2=N)cc(C(=O)NCc2ccc(Cl)c(Cl)c2)c1", + "Cc1ccn(-c2cc(Cl)ccc2[C@@H](Oc2cc(-c3ccc(C[C@H](N)C(=O)O)cc3)nc(N)n2)C(F)(F)F)n1", + "Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)Nc1ccc(O)cc1)c1nnc(C)n1-2", + "Cc1c(-c2ccnn2C)cc(C(=O)NCc2ccc(S(C)(=O)=O)cn2)c(=O)n1-c1cccc(C(F)(F)F)c1", + "CN(c1ccc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1)c1ccnc(Nc2cccc(S(N)(=O)=O)c2)n1", + "C/C(=N\\NC(=O)C1CC1c1ccccc1)c1cccc(NC(=O)c2ccccc2F)c1", + "Cc1c(CC(=O)N(C)C2CCS(=O)(=O)C2)c(=O)oc2cc3occ(-c4ccc(F)cc4)c3cc12", + "CC[C@H](NC(=O)c1c(O)c(-c2ccccc2)nc2ccccc12)c1ccccc1", + "O=C(O)c1ccc(-c2c[nH]c3ncc(-c4ccccc4)cc23)cc1C1CCCC1", + "O=C(COc1ccc2c3c(c(=O)oc2c1)CCC3)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O", + "O=C(Cn1ccc2ccccc21)NC(Cc1ccccc1)c1nc2ccccc2[nH]1", + "COc1ccccc1C1C(C(=O)Nc2ccccc2)=C(C)Nc2nc3ccccc3n21", + "COc1cc(CNC(=O)c2cnc(-c3ccccc3)nc2-c2ccncc2)cc(OC)c1", + "Cc1ccc(-n2[nH]c(C)c(N=Nc3cccc(-c4cccc(C(=O)O)c4)c3O)c2=O)cc1C", + "COc1ccc(-c2ncc(C(=O)Nc3ccc(OC)cc3OC)c(-c3ccncc3)n2)cc1", + "Cc1ccccc1NC(=O)c1cnn2c1NC1=C(C(=O)CCC1)C2c1ccc(C(=O)O)cc1", + "COc1ccc(-n2c(C)nc3ccc(NC(=O)CNC(=O)c4ccccc4)cc3c2=O)cc1", + "COC(=O)c1ccc(NC(=O)Cn2c(=O)n(CCc3ccccc3)c(=O)c3ncccc32)cc1", + "CN1CCN(c2nc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c3ccccc3n2)CC1", + "COc1ccccc1-n1nnc(C(=O)NCCc2c[nH]c3ccccc23)c1-c1ccccn1", + "Cc1nc(-c2ccc(NC(=O)CN3C(=O)NC(C)(c4ccc5ccccc5c4)C3=O)cc2)n[nH]1", + "CC#CC(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1", + "CCOC(=O)c1ccccc1NC(=O)CSc1nnc2c3cc(-c4ccc(C)cc4)nn3ccn12", + "Cc1ccc(-n2[nH]c(C)c(N=Nc3cccc(-c4cccc(-c5nn[nH]n5)c4)c3O)c2=O)cc1C", + "COC(CC(c1c(O)cc2cc(C)oc(=O)c2c1O)c1c(O)cc2cc(C)oc(=O)c2c1O)C(=O)O", + "N#Cc1ccc(COC[C@H]2O[C@@H](n3c(NCc4ccc(Cl)c(Cl)c4)nc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1", + "CNC(=O)[C@H](C)Cn1cnc2ccc(-c3cnc(OC)c(NS(=O)(=O)c4ccc(F)cc4Cl)c3)cc2c1=O", + "CC(=O)N1c2ccc(-c3ccc(C(=O)O)cc3)cc2[C@H](Nc2ccc(Cl)cc2)C[C@@H]1C", + "O=C1CC(c2ccc(N3CCOCC3)cc2)(c2ccsc2)NC(=O)C1Sc1ccccc1Cl", + "O=C1N[C@](c2ccc(N3CCOCC3)cc2)(c2ccsc2)CC(O)=C1Sc1ccccc1Cl", + "O=C(c1ccc(Oc2ccccc2)cc1Cl)c1c[nH]c2ncnc(N[C@@H]3CC[C@@H](CO)OC3)c12", + "CN1CCN(c2ccc3nc(-c4ccc5nc(-c6ccc(Cl)cc6)[nH]c5c4)[nH]c3c2)CC1", + "O=C(CCCc1nnc2c(=O)n(-c3ccc(Cl)cc3)ccn12)NCCc1c[nH]c2ccccc12", + "CC(C)(C)NC(=O)NS(=O)(=O)c1cc(C#N)ccc1Oc1cccc(-c2ccc(OC(F)F)cc2)c1", + "Cn1cc(-c2ccc(S(=O)(=O)[C@@H]3C[C@@H](C(=O)NC4(C#N)CC4)N(C(=O)C4(C(F)(F)F)CC4)C3)c(C(F)(F)F)c2)cn1", + "O=C(NCc1ccc(-c2ccccc2)cc1)C1CC(O)CN1C(=O)c1ccc(F)cc1", + "COc1ccc(C(CNC(=O)COc2ccc(F)cc2)c2c[nH]c3ccccc23)cc1", + "O=C(NCCN1CCOCC1)Nc1nc2ccc(Sc3nnc4ccc(-c5ccc(F)cc5)nn34)cc2s1", + "CN1CCN(c2ccc3nc(-c4ccc5nc(-c6ccccc6I)[nH]c5c4)[nH]c3c2)CC1", + "CN1CCN(c2ccc3nc(-c4ccc5nc(-c6cccc(I)c6)[nH]c5c4)[nH]c3c2)CC1", + "CN1CCN(c2ccc3nc(-c4ccc5nc(-c6ccc(I)cc6)[nH]c5c4)[nH]c3c2)CC1", + "CCc1cccc(C)c1NC(=O)COc1ccccc1C(=O)Nc1ccc(C#N)cc1", + "Cc1ccc(-c2c(NC(=O)c3ccco3)n(-c3ccc(C)c(C)c3)nc(C)c2=O)cc1", + "COc1ccc(-c2cc(C(=O)N/N=C(\\C)c3ccc(C)o3)c3ccccc3n2)c(OC)c1", + "COc1cc(OC)cc(C(=O)Nc2ccc(-n3c(C)nc4ccccc4c3=O)cc2C)c1", + "N#CC(c1ccnc(OCc2ccc(CN3CCOCC3)cc2)n1)c1nc2ccccc2s1", + "N#Cc1ccc2c(c1)CN(S(=O)(=O)c1cccs1)[C@H](Cc1ccccc1)CN2Cc1cnc[nH]1", + "CC(=O)N1CCC(c2nccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)CC1", + "COc1ccc(NC(=O)C2=C(C)Nc3nc(-c4cccs4)nn3C2c2ccccc2OC)cc1", + "Cc1cc(-c2cc(C(=O)NCc3cccc(C4(C)NC(=O)NC4=O)c3)c3c(C)noc3n2)c(C)o1", + "COc1ccc(S(=O)(=O)C(CNC(=O)Cc2cccc3ccccc23)c2cccs2)cc1", + "COC(=O)c1ccc(N2CCN(C(C)=O)CC2)c(NC(=O)c2ccc(-c3cccc(Cl)c3)o2)c1", + "O=C(O)CC1CCC(c2ccc(-c3ccc(Nc4ccc(C(F)(F)F)nc4)cn3)cc2)CC1", + "COC(=O)C1=C(N)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CC(C)(C)C2)C1c1cccnc1", + "O=C(CC(c1ccccc1)c1ccccc1)NCCc1c[nH]c2ccccc12", + "O=C(CNC(=O)c1ccc(-c2ccccc2)cc1)NC1CCCc2ccccc21", + "Cc1ccc(OCC(=O)NCC(c2ccccc2)c2c[nH]c3ccccc23)cc1", + "Cc1cccc(OCC(=O)NCC(c2ccccc2)c2c[nH]c3ccccc23)c1", + "Cc1ccccc1OCC(=O)NCC(c1ccccc1)c1c[nH]c2ccccc12", + "CCOc1ccccc1C(=O)NCC(c1ccccc1)c1c[nH]c2ccccc12", + "CCOc1ccc(C(=O)NCC(c2ccccc2)c2c[nH]c3ccccc23)cc1", + "COc1ccc2[nH]cc(CCNC(=O)C(c3ccccc3)c3ccccc3)c2c1", + "CC(=O)N1CCCc2cc(NC(=O)Cc3ccc(-c4ccccc4)cc3)ccc21", + "COc1ccc(OCC(=O)NCC(c2ccccc2)c2c[nH]c3ccccc23)cc1", + "COc1ccccc1OCC(=O)NCC(c1ccccc1)c1c[nH]c2ccccc12", + "COc1ccc(C(CNC(=O)COc2ccccc2)c2c[nH]c3ccccc23)cc1", + "COc1ccc(C(CNC(=O)c2cccc(OC)c2)c2c[nH]c3ccccc23)cc1", + "COc1ccc(C(=O)NCC(c2ccc(OC)cc2)c2c[nH]c3ccccc23)cc1", + "COc1ccc(C(CNC(=O)c2ccccc2OC)c2c[nH]c3ccccc23)cc1", + "CCN1C(=O)c2ccccc2Oc2ccc(C(=O)NCC(C)c3ccccc3)cc21", + "CC(C)Oc1ccc(CNC(=O)c2ccc3c(c2)N(C)C(=O)c2ccccc2O3)cc1", + "O=C(COc1ccc(-c2ccccc2)cc1)Nc1ccc(C(=O)N2CCOCC2)cc1", + "COc1ccc(OC)c(C2C3=C(CC(c4ccccc4O)CC3=O)Nc3onc(C)c32)c1", + "COc1cccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)C2COc3ccccc3O2)c1", + "COc1cc(C)cc2oc(=O)c(CC(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)c(C)c12", + "Cc1c(C)c2ccc(OCC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)c(C)c2oc1=O", + "CCCc1cc(=O)oc2cc(OCC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)ccc12", + "Cc1c(C)c2ccc(OC(C)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)cc2oc1=O", + "Cc1cc(OCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c2c(C)c(C)c(=O)oc2c1", + "CCc1cc(=O)oc2cc(OC(C)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)ccc12", + "CCc1cc(=O)oc2c(C)c(OCC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)ccc12", + "COc1cc(OC)c2c(C)c(CC(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)c(=O)oc2c1", + "COc1ccc2c(C)c(CC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)c(=O)oc2c1OC", + "Cc1cc(OCC(=O)NC(Cc2c[nH]c3ccc(O)cc23)C(=O)O)c2c(C)c(C)c(=O)oc2c1", + "COc1cc2oc(=O)c(CC(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)c(C)c2cc1OC", + "CCc1cc(=O)oc2c(C)c(OCC(=O)NC(Cc3c[nH]c4ccc(O)cc34)C(=O)O)ccc12", + "CN(C)CCCn1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c2ccccc21", + "CC(C)Cn1c(=O)c(-c2ccc(C(=O)NCc3ccncc3)cc2)nc2ccccc21", + "COc1ccc(N2C(=O)C(CC(=O)Nc3cccc(C)c3)N(Cc3ccncc3)C2=S)cc1", + "CN1CCN(c2ccc3nc(-c4ccc5nc(-c6ccc(O)cc6)[nH]c5c4)[nH]c3c2)CC1", + "CN1CCN(c2ccc3nc(-c4ccc5nc(-c6cccc(O)c6)[nH]c5c4)[nH]c3c2)CC1", + "COc1ccc2[nH]cc(CCNC(=O)c3nnn(Cc4ccccc4)c3-n3cccc3)c2c1", + "CCOc1cccc(CNC(=O)CCc2nnc3c4cc(-c5ccccc5)nn4ccn23)c1", + "CCc1ccccc1NC(=O)Cn1nc2n(C)c(=O)c3c(c(-c4ccccc4)cn3C)n2c1=O", + "COc1c(-c2ccc(O)cc2)cc(OC)c2c1oc1cc(O)c(OC3OC(CO)C(O)C3O)cc12", + "CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@H](O)[C@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)O[C@H]1C", + "O=C(/C=C/c1ccc(O)c(O)c1)O[C@H]1[C@H](O)C[C@](O)(C(=O)O)C[C@H]1OC(=O)/C=C/c1ccc(O)c(O)c1", + "O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1CC(O)(C(=O)O)C[C@@H](OC(=O)/C=C/c2ccc(O)c(O)c2)C1O", + "O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@@](OC(=O)/C=C/c2ccc(O)c(O)c2)(C(=O)O)C[C@@H](O)[C@@H]1O", + "O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](OC(=O)/C=C/c2ccc(O)c(O)c2)(C(=O)O)C[C@@H](O)[C@H]1O", + "O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1[C@H](O)C[C@@](O)(C(=O)O)C[C@H]1OC(=O)/C=C/c1ccc(O)c(O)c1", + "O=C(/C=C/c1ccc(O)c(O)c1)OC1[C@H](O)CC(OC(=O)/C=C/c2ccc(O)c(O)c2)(C(=O)O)C[C@H]1O", + "CCC(C)C(=O)c1c2c(c3oc(=O)cc(-c4ccccc4)c3c1O)C=CC(C)(C)O2", + "CC(C)=CCc1c(-c2ccc(O)cc2O)oc2c3c(cc(O)c2c1=O)OC(C)(C)C=C3", + "CC(C)=CCc1c2c(c(O)c3c(=O)c(-c4ccc(O)c(O)c4)coc13)C=CC(C)(C)O2", + "CC(C)=CCc1c2c(c3occ(-c4ccc(O)c(O)c4)c(=O)c3c1O)C=CC(C)(C)O2", + "CC(C)=CCc1c(-c2ccc(O)c3c2OC(C)(C)C=C3)oc2cc(O)cc(O)c2c1=O", + "CC(C)=CCc1c2c(c(O)c3c1OC1Oc4cc(O)ccc4C1(O)C3=O)C=CC(C)(C)O2", + "COC(=O)C1(Cc2ccc3c(c2)C=CC(C)(C)O3)OC(=O)C(OC)=C1c1ccc(O)c(O)c1", + "COc1c(-c2ccccc2)cc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccccc2)c1O", + "C[C@]1(C(=O)N(CCCC(=O)O)Cc2cccc(Cl)c2)CCN1C(=O)c1csc2ccccc12", + "Cc1ccc(-n2nc(N3CCCC(C(=O)NCc4ccc5c(c4)OCO5)C3)ccc2=O)cc1Cl", + "C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(/C=C/C(=O)O)cc2F)N1CC(C)(C)F", + "Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cc(OCCO)nc(N2CCOCC2)c1", + "OC(CNCCc1c[nH]c2ccccc12)Cn1c2ccccc2c2ccccc21", + "O=C(Nc1nc2ccc(NC(=O)C34CC5CC(CC(C5)C3)C4)cc2s1)c1ccccc1", + "CC(C)c1ccc(-c2nc(CC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)cs2)cc1", + "CCc1cccc(CC)c1NC(=O)Cn1cnc2scc(-c3ccc(OC)cc3)c2c1=O", + "COc1cccc(COc2cn(C)c(C(=O)NCCc3c[nH]c4ccccc34)cc2=O)c1", + "CCN(CC)C(=O)c1sc(NC(=O)C2c3ccccc3Oc3ccccc32)c(C(N)=O)c1C", + "COc1ccc(/C=N/NC(=O)c2csc3c2CCCC3)cc1COc1ccccc1C(N)=O", + "O=C(Cn1cc(-c2ccccc2)c2ncnc(N3CCCCC3)c21)Nc1ccccc1", + "CCC(Sc1nc(=O)cc(N)n1CCc1ccccc1)C(=O)Nc1nc(-c2ccccc2)cs1", + "Cc1ccc2nc(-c3cccnc3)cc(C(=O)N3CCCC3CC3(C)NC(=O)NC3=O)c2c1", + "COc1ccc(-c2cc3nc4c(c(=O)n3[nH]2)CCN(C(=O)Nc2ccc(C)cc2C)C4)cc1", + "COc1ccccc1N1CCN(C(=O)c2c[nH]c3c(c(C)nn3-c3ccccc3)c2=O)CC1", + "NS(=O)(=O)c1cccc(CNC(=O)NCc2cn(Cc3ccccc3)nc2-c2ccccc2)c1", + "CN1CCN(c2ccc3nc(-c4ccc5nc(-c6ccc(S(N)(=O)=O)cc6)[nH]c5c4)[nH]c3c2)CC1", + "CCn1nc(C2CC2)cc1Nc1nc(C(=O)O)nc2[nH]c3cc(-c4c(C)noc4C)c(OC)cc3c12", + "COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCN1CC2(CC2)C2(C1)OCCO2", + "CN(C)c1nc(Cc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)nc(N(C)C)c1CC(=O)O", + "CNC(=O)c1ccccc1Nc1cc(Nc2ccc(N3CCOCC3)cc2OC)ncc1C(F)(F)F", + "Cc1ccc2c(NC[C@](O)(CC(C)(C)c3cc(F)cc4c3OCC4)C(F)(F)F)cccc2n1", + "O=C(Nc1sc2c(c1CN1CCN(C(=O)c3ccco3)CC1)CCCC2)c1ccccc1F", + "O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H](CO)Cc1ccccc1)c1ccccc1", + "O=C(Cc1ccc(NC(=O)C2(c3ccccc3)CCOCC2)cc1)NCc1cccs1", + "CCOc1ccc(NC(=O)C(Cc2ccccc2)NC(=O)c2ccc(OC)cc2)cc1", + "CCOc1ccccc1NC(=O)c1cccc(NC(=O)COc2c(C)cccc2C)c1", + "CCOc1ccc(C)cc1S(=O)(=O)Nc1ccc2c(c1)CCC(=O)N2Cc1ccccc1", + "COc1ccc(CCS(=O)(=O)Nc2ccc3c(c2)N(C(=O)c2ccccc2)CCC3)cc1", + "COc1ccc(C2(CNC(=O)c3ccc(NC(=O)c4ccco4)cc3)CCOCC2)cc1", + "O=C(CCC(=O)N1CCCC1c1nc2ccccc2s1)NCCc1c[nH]c2ccccc12", + "Cc1cccc(-c2[nH]c(C34CCC(C(N)=O)(CC3)CC4)nc2-c2ccc3c(c2)OCO3)n1", + "CC(=O)Nc1ccc(CCc2nc3ccc(C(=O)NC(C)Cc4ccco4)cc3[nH]2)cc1", + "CC(=O)Nc1ccc(-c2noc(C3CCN(C(=O)C4(c5ccccc5)CC4)CC3)n2)cc1", + "CCCCCOc1ccc(C2Nc3ccccc3C(=O)N2NC(=O)c2ccncc2)cc1", + "COc1ccc(CC(=O)Nc2ccc(-c3nc(Cn4nc(C)cc4C)c(C)o3)cc2)cc1", + "Cc1c(/C(O)=C2\\C(=O)C(=O)N(CCN(C)C)C2c2ccccc2)cnn1-c1ccccc1", + "COC(=O)[C@H](Cc1cccc(C(=N)N)c1)[C@@H](C)NC(=O)c1ccc(-c2cc[n+]([O-])cc2)cc1", + "COc1cc(NC(=O)NCC(c2cccnc2)c2c[nH]c3ccccc23)cc(OC)c1OC", + "COc1ccc(C)cc1-n1c(SCC(=O)NCC2CCCO2)nc2c([nH]c3ccccc32)c1=O", + "C#Cc1cccc(Nc2ncnc3cc(OC)c(NC(=O)N4C[C@H]5CCN(C)[C@H]5C4)cc23)c1", + "COc1ccc(NC(=O)N2CCC3(C2)Nc2cccnc2N=C3NCc2ccccc2)cc1", + "COc1cnc(-n2cnc(C)n2)c2c1c(C(=O)C(=O)N1CCN(C(=O)c3ccccc3)CC1)cn2COP(=O)(O)O", + "O=C(Cc1ccccc1)Nc1nnc(NC2CCN(c3nnc(NC(=O)Cc4ccccc4)s3)CC2)s1", + "O=C(/C=C/c1ccc(O)cc1)OCC1=CC2OC(=O)C3=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]1[C@@H]32", + "O=c1cc(-c2ccc(O)cc2)oc2c(C3OCC(O)C(O)C3O)c(O)c(C3OCC(O)C(O)C3O)c(O)c12", + "COc1cc(CC(Oc2ccc3ccc(=O)oc3c2)C(=O)O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1O", + "O=c1c(O[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12", + "O=C(O)/C=C/c1ccc(-c2ccc(O)c(C34CC5CC(CC(C5)C3)C4)c2)cc1", + "CC(C)=CCC/C(C)=C/Cc1cc(-c2coc3cc(O)ccc3c2=O)ccc1O", + "CC(C)=CCc1cc(-c2coc3c(CC=C(C)C)c(O)ccc3c2=O)ccc1O", + "CC(C)=CCc1cc(-c2cc(=O)c3cc(CC=C(C)C)c(O)cc3o2)ccc1O", + "CC(C)=CCc1c(O)c(CC=C(C)C)c2occ(-c3ccc(O)cc3)c(=O)c2c1O", + "CC(C)=CCc1cc(-c2coc3c(CC=C(C)C)c(O)cc(O)c3c2=O)ccc1O", + "CC(C)=CCc1c(-c2ccc(O)cc2O)oc2c(CC=C(C)C)c(O)cc(O)c2c1=O", + "C[C@@H]1C(=O)c2c(O)c3c(c(C(CC(=O)O)c4ccccc4)c2O[C@@H]1C)OC(C)(C)C=C3", + "CC(C)=CCc1c(O)c(CC=C(C)C)c2occ(-c3ccc(O)cc3O)c(=O)c2c1O", + "CC(Cc1ccc(O)c(O)c1)C(C)Cc1ccc(O)c(OC(=O)c2ccc(O)cc2)c1", + "CC(C)=CCc1c(O)c(CC=C(C)C)c2occ(-c3ccc(O)c(O)c3)c(=O)c2c1O", + "CC(C)=CCc1cc(-c2cc(=O)c3c(O)cc(O)c(CC=C(C)C)c3o2)cc(O)c1O", + "C=C(C)C(O)Cc1c(O)cc(O)c2c(=O)c(CC=C(C)C)c(-c3ccc(O)cc3O)oc12", + "CC(C)=CCC/C(C)=C/Cc1ccc(O)c(C(=O)c2c(O)cc(C(=O)O)cc2C=O)c1O", + "COC(=O)C1(Cc2ccc(O)c(CC=C(C)C)c2)OC(=O)C(OC)=C1c1ccc(O)cc1", + "CC(C)=CCC/C(C)=C/Cc1ccc(O)c(C(=O)c2c(O)cc(C=O)cc2C(=O)O)c1O", + "CCOC(=O)c1[nH]c2cc(Cl)ccc2c1C(C(=O)NC(C)(C)C)N(C=O)Cc1ccc(Cl)cc1", + "C[C@H](NP(=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(F)(F)[C@@H]1O)Oc1ccccc1)C(=O)OCc1ccccc1", + "CC(C)Oc1ccc(F)c(-c2cnc(N)c(C(=O)Nc3cnccc3N3CCC[C@@H](C(=O)O)C3)n2)c1", + "O=c1ccc2ccc(OCCCCN3CCN(c4cccc5sccc45)CC3)cc2[nH]1", + "CCC1(c2ccc(NC(=O)CCCc3c[nH]c4ccccc34)cc2)CCC(=O)NC1=O", + "COc1ccc2[nH]cc(CCNC(=O)c3cn(CC(C)C)c(=O)c4ccccc34)c2c1", + "CC1Cc2cc(-c3ccc(CNC(=O)C4CCC5(CC4)NC(=O)NC5=O)cc3)ccc2O1", + "O=C(NC1CC1)C(=O)C(Cc1ccccc1)NC(=O)[C@H]1CCC(=O)N1Cc1ccccc1", + "CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2CCNC(C)C", + "O=C(N[C@@H](Cc1ccccc1)C(=O)O)C1CCC(Cn2cnc3ccccc3c2=O)CC1", + "CCCOc1ccc(C(O)=C2C(=O)C(=O)N(CCCn3ccnc3)C2c2ccc(C)o2)cc1", + "O=C(N[C@@H](Cc1ccccc1)C(=O)O)C1CCC(Cn2c(=O)[nH]c3ccccc3c2=O)CC1", + "O=C(N[C@@H](Cc1ccc(O)cc1)C(=O)O)C1CCC(Cn2cnc3ccccc3c2=O)CC1", + "CCc1noc(NC(C)=O)c1-c1ccc(OC)c(S(=O)(=O)N2CC=C(c3ccccc3)CC2)c1", + "Cn1cnnc1-c1cccc(NC(=O)C2CC3CCCCC3N2C(=O)c2ccccc2)c1", + "COc1ccc2[nH]cc(CCNC(=O)c3cccc(NC(=O)c4nnc(CC(C)C)s4)c3)c2c1", + "CCC(Sc1nc2ccccc2c2nc(CCn3nc(C)cc3C)nn12)C(=O)NCc1ccco1", + "Cc1ccc(NC(=O)Nc2nnc(Sc3ncnc4cc(OCCCN5CCOCC5)ccc34)s2)cc1", + "CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)C(=O)C1=O", + "COc1cc(C2Oc3c(OC)cc(/C=C/C(=O)NC(CCC(=O)O)C(=O)O)cc3C2CO)ccc1O", + "Cc1nc2ccccc2c(-c2ccc3c(c2)CCCO3)c1C(OC(C)(C)C)C(=O)O", + "Cc1cccc(NC(=O)COC(=O)C2C3CCC(C3)C2C(=O)c2ccccc2)c1C", + "CCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccccc3)C2)C1c1ccco1", + "O=C(C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)OC1CCCCC1", + "Cc1c(Cc2ccccc2)c(=O)oc2cc(OCC(=O)N[C@@H](CC(C)C)C(=O)O)ccc12", + "CCCCc1cc(=O)oc2c(C)c(OCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)ccc12", + "CCCCc1cc(=O)oc2c(C)c(OC(C)C(=O)N[C@H](C(=O)O)c3ccccc3)ccc12", + "CCCc1cc(=O)oc2c(C)c(OC(C)C(=O)N[C@@H](Cc3ccccc3)C(=O)O)ccc12", + "CC[C@@H](C)[C@H](NC(=O)COc1ccc2c(C)c(Cc3ccccc3)c(=O)oc2c1)C(=O)O", + "COC(=O)C1=C(C)NC2=C(C(=O)CC(c3cccs3)C2)C1c1ccc(OC)c(OC)c1OC", + "COc1ccc2c(C)c(CCC(=O)N[C@H](CSCc3ccccc3)C(=O)O)c(=O)oc2c1C", + "CC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1NC1CCC(CN(C)C)CC1", + "CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2=CN1C(CC(=O)O)C(=O)O", + "COc1ccc(/C(=N\\NS(=O)(=O)c2ccc(C)cc2)c2ccc(OCC(C)C)cc2)cc1", + "COc1ccc(-c2c(NC(=O)CN3CCC(C)CC3)oc3ccccc3c2=O)cc1OC", + "CC(C)(C)c1ccc(CN(Cc2cccc(OCC(=O)O)c2)S(=O)(=O)c2cccnc2)cc1", + "Cc1[nH]c(-c2ccccc2)nc1C(=O)NC1CC2(CCN(C)CC2)Oc2ccccc21", + "COc1ccc(NC(=O)c2ccc(-c3ccncc3)c(C)c2)cc1N1CCN(C)CC1", + "CNCc1ccccc1-c1csc([C@@H](C)Nc2nc(C)nc3cc(OC)c(OC)cc23)c1", + "Cc1cc(C)c(NC(=O)CSc2nc(=O)n(Cc3ccncc3)c3c2CCCC3)c(C)c1", + "CCC(NC(=O)c1cc2cc(OC)ccc2n1C)C(=O)NCCc1c[nH]c2ccccc12", + "COc1ccccc1C(=O)NC1CCN(C(=O)c2cc(-c3ccc(C)cc3C)n[nH]2)CC1", + "CC(C)C1NC(=O)C(CC2(O)c3ccccc3N3C(=O)C(Cc4ccccc4)NC32)NC1=O", + "COc1ccc(OC)c2c1cc(C(=O)N[C@@H](C)C(=O)NCCc1c[nH]c3ccccc13)n2C", + "COc1ccc(-n2nc(N3CCCC(C(=O)NCc4cccc(OC)c4)C3)ccc2=O)cc1", + "COc1ccccc1-c1noc(CCCC(=O)Nc2ccc(C(=O)N3CCCCC3)cc2)n1", + "CC(NC(=O)C1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1)C(=O)N1CCCc2ccccc21", + "CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1", + "Cc1noc(C)c1CC(=O)N1CCCC2(C1)Nc1cccnc1N=C2NCc1ccccc1", + "Cn1c(=O)c2[nH]c(CN3CCN(C(c4ccccc4)c4ccccc4)CC3)nc2n(C)c1=O", + "O=C(/C=C/c1ccccc1)OCC1=CC[C@@H]2C(C(=O)O)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12", + "C=C1C(O)CC2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3OC(=O)/C=C/c3ccc(O)cc3)C12", + "C=C1C(O)CC2C(C(=O)O)=COC(O[C@@H]3O[C@H](COC(=O)/C=C/c4ccc(O)cc4)[C@@H](O)[C@H](O)[C@H]3O)C12", + "COc1cc(C(=O)OC[C@H]2O[C@@H](Oc3ccccc3/C=C/C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1OC", + "C=C1C(O)CC2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3OC(=O)/C=C\\c3ccc(O)cc3)C12", + "O=C(/C=C/c1ccc(O)cc1)OC[C@@]1(O)C=C[C@@H]2C(C(=O)O)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21", + "O=C(O)CC1C(C(=O)O)=COC(OC2OC(CO)C(O)C(O)C2O)/C1=C\\COC(=O)/C=C/c1ccc(O)cc1", + "O=c1c2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12", + "CC(C)=CCC/C(C)=C/Cc1c(O)cc(O)c2c1OC(c1ccccc1)CC2=O", + "CC(C)=CCc1cc([C@@H]2CC(=O)c3ccc(O)c(CC=C(C)C)c3O2)ccc1O", + "CC(C)=CCC/C(C)=C/Cc1c(O)ccc(C(=O)/C=C/c2ccc(O)cc2)c1O", + "CCOc1ccc(NC(=O)CC2C(=O)NC3CCCCC3N2C(=O)Nc2cccc(Cl)c2)cc1", + "CCC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc2Cl)c1", + "Cc1ccc(CC2CCN(C(=O)c3ccc(C4(C)NC(=O)NC4=O)cc3)CC2)cc1C", + "CC(C)N(CCCCOCC(=O)O)c1cnc(-c2ccccc2)c(-c2ccccc2)n1", + "COc1ccc2[nH]cc(CCNC(=O)[C@H](CC(C)C)N3Cc4ccccc4C3=O)c2c1", + "CC(C)c1ccc(NC(=O)C2CC(=O)N(c3cccc(NC(=O)C4CCC4)c3)C2)cc1", + "O=C(Nc1cccc(C(=O)N2CCC[C@@H](CN3CCOCC3)C2)c1)c1ccc2nc[nH]c2c1", + "O=C(NCCCN1CCCc2ccccc21)c1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)o1", + "CC(=O)Nc1ccc(NC(=O)C2CCN(S(=O)(=O)c3c(C)nn(-c4ccccc4)c3C)CC2)cc1", + "CCO[C@@H](Cc1ccc(OCCn2c(C)ccc2-c2ccc(SC)cc2)cc1)C(=O)O", + "COCCCNC(=O)C(C)Oc1cc(C)cc2oc(=O)c(Cc3ccccc3)c(C)c12", + "CC1CCN(c2ccc(NC(=O)c3ccc(CN4CCOCC4)cc3)cc2C(F)(F)F)CC1", + "CC(C)c1cc(/C=C(\\C#N)C(=O)NCCCc2ccccc2)cc(C(C)C)c1O", + "CC1=C(C(=O)OC2CCCCC2)C(c2ccc([N+](=O)[O-])cc2)C2=C(CC(C)(C)CC2=O)N1", + "CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O", + "O=C(CCc1nc2ccccc2c(=O)[nH]1)N1CCCN(CCCc2ccccc2)CC1", + "COc1cccc(CNC(=O)CN2CCC3(CC2)N=C(c2ccc(C)c(C)c2)C(=O)N3)c1", + "COC(=O)[C@H](CCSC)NC(=O)c1ccc(CNCc2cnc[nH]2)cc1-c1ccccc1C", + "CCc1cc2c3c([nH]c2cc1S(=O)(=O)N1CCN(c2ccccn2)CC1)CC(C)(C)CC3=O", + "COCCCNC(=O)CCn1c(=O)c2ccccc2n(CC(=O)Nc2ccc(C)cc2C)c1=O", + "COc1cc2ncn(CC(=O)N[C@H](C(=O)NCCc3ccccc3)C(C)C)c(=O)c2cc1OC", + "COc1ccc(N=C2SC(C(=O)Nc3ccc(OC)cc3)CC(=O)N2CCN2CCOCC2)cc1", + "CN(C)S(=O)(=O)c1ccc(C(O)=C2C(=O)C(=O)N(CCN3CCCCC3)C2c2cccnc2)cc1", + "COc1cc2ncn(CC(=O)N[C@H](C(=O)NCCc3ccc(O)cc3)C(C)C)c(=O)c2cc1OC", + "NC(N)=NCCC[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)Nc1ccc2ccccc2c1", + "C[C@@H]1[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC=C(C(=O)O)[C@H]2C[C@@H]1OC(=O)/C=C/c1ccc(O)cc1", + "CC1(O)CCC2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3OC(=O)/C=C/c3ccc(O)cc3)C21", + "COc1cc(/C=C/C(=O)OC2CC(C)=C(C(=O)O)/C2=C\\CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O", + "C=C[C@@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)O)[C@H]1CCOC(=O)/C=C/c1ccc(O)c(O)c1", + "CC1(O)CC(O)C2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3OC(=O)/C=C/c3ccc(O)cc3)C21", + "CC(=O)OC1C(C)C2C(OC3OC(CO)C(O)C(O)C3O)OC=C(C(=O)O)C2C1OC(=O)c1ccccc1", + "COc1ccc(/C=C/C(=O)O[C@H]2[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)cc1O", + "COc1cc(/C=C/C(=O)O[C@H]2[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)ccc1O", + "C[C@]1(O)CC[C@@H]2C(C(=O)O)=CO[C@@H](O[C@@H]3O[C@H](COC(=O)/C=C/c4ccc(O)c(O)c4)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21", + "COc1cc(/C=C/C(=O)OC[C@H]2O[C@@H](O[C@@H]3OC=C[C@H]4[C@H](O)[C@@H]5O[C@]5(CO)[C@@H]34)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O", + "C=C1C2(C)CC3C(C)(O)C4=CC(=O)OC(C)(C)C4=CCC3(C)C13C(=O)OC(C)C3(O)C2=O", + "O=C(NCCc1ccccc1)c1ccc(NC(=O)N2CCC(C3CCOCC3)C2)cc1", + "CC(C)(C)c1c(C(=O)NC2C3CC4CC(C3)CC2C4)cnn1-c1ccc(C(=O)O)cc1", + "CC(=O)Nc1ccc(C(=O)N(C)C2(C(=O)Nc3c(C)cccc3C)CCCCC2)cc1", + "CC1(C)CC(c2cccc(N3CCOCC3)c2)Nc2ccc(C(=O)NS(=O)(=O)C3CC3)cc21", + "O=S(=O)(NC1CCCCC1)c1ccc2c(c1)C(=NO)c1cc(S(=O)(=O)NC3CCCCC3)ccc1-2", + "Cc1c(CC(=O)N[C@H](CCCNC(N)=O)C(=O)O)c(=O)oc2c(C)c3occ(C(C)(C)C)c3cc12", + "CCn1cc(C2C(C(=O)Nc3cc(C)ccn3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c(C)n1", + "Cc1ccc(NC(=O)Nc2ccc(NC(=O)N3CCC(C(=O)NCC4CC4)CC3)cc2)cc1", + "COc1cc(OC)cc(C(=O)N2CCCC3(C2)Nc2cccnc2N=C3NC2CCCC2)c1", + "O=C(NCCN1CCOCC1)Nc1ccc(C(=O)/C=C/c2cccc(N3CCOCC3)n2)cc1", + "Cc1ccc(C(=O)Nc2cnc(N3CCC(C(N)=O)(N4CCCCC4)CC3)c(C(=O)O)c2)cc1", + "COc1nn(C)cc1Nc1nccc(-c2c[nH]c3c(NC(=O)[C@@H](C)N4CCN(C)CC4)cccc23)n1", + "COc1ccc(C2c3cc(OC)c(OC)cc3CCN2C(=O)N[C@@H](CC(C)C)C(=O)O)cc1", + "Cc1[nH]c(C(=O)N2CCC(CC(=O)NCCc3c[nH]c4ccccc34)CC2)c(C)c1C", + "COC[C@H](NC(=O)c1cnc(C)s1)C(=O)N[C@@H](COC)C(=O)N[C@@H](Cc1ccccc1)C(=O)[C@@]1(C)CO1", + "CC(C)CCNC(=O)C1(C)Cn2nc(C(=O)NCCc3c[nH]c4ccccc34)cc2C(=O)N1C", + "O=C(CCc1ccc(O)c(O)c1)C[C@H](CCc1ccc(O)c(O)c1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O", + "CC1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(CO)CC(OC(=O)/C=C/c3ccc(O)cc3)C12", + "C/C=C1/[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC(=O)OCCc1ccc(O)c(O)c1", + "COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C\\CO)[C@@H]1CC(=O)OCCc1ccc(O)cc1", + "C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)O", + "COC(=O)C1(C)CCC(OC(C)=O)C2(C)c3c(O)cc(C(C)C)cc3C(=O)C(OC(C)=O)C12", + "CC(=O)O[C@H](C[C@@]1(C)[C@H](C)CCC(=O)[C@@H]1C)/C(C)=C/Cc1c(O)c(Cl)c(C)c(C=O)c1O", + "CC(C)C1CCC(C(=O)N[C@H](Cc2ccccc2)C(=O)NCc2cccnc2)CC1", + "CCC(NC(=O)CC(NC(=O)C(CO)NC(=O)C(CC)NC(=O)c1ccc[nH]1)c1ccccc1)C(=O)O", + "CCCCNc1ncc(C(=O)NCc2ccc(-n3ccnc3)cc2)c(NC2CCC(O)CC2)n1", + "CC(=O)O[C@@H]1C(O)C[C@@]2(C)C(CC[C@@H](C)C23Cc2c(O)cc4c(c2O3)CNC4=O)C1(C)C", + "CC(=O)OC1CC2(C)C(CCC(C)C23Cc2c(O)cc4c(c2O3)CNC4=O)C(C)(C)C1O", + "CC(=O)OC1C[C@@]2(C)[C@@H](CC[C@@H](C)[C@]23Cc2c(O)cc4c(c2O3)CNC4=O)C(C)(C)[C@@H]1O", + "CC(C)c1ccc(S(=O)(=O)Nc2cnc(N3CCCC(CN4CCCC4)C3)c(C(=O)O)c2)cc1", + "C[C@H](NC(=O)C1CCN(C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)CC1)C(=O)O", + "CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1)C1CCCCC1", + "CN1C(=O)c2cc(C(=O)N3CCN(c4ncccn4)CC3)nn2CC1(C)C(=O)NC1CCCCCC1", + "OC[C@H]1O[C@@H](O[C@H](CCCCc2ccc(O)c(O)c2)CCc2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O", + "C/C=C(/C)C(=O)O[C@H]1C(C)=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]12O)[C@H]1[C@@H](C[C@H]3C)C1(C)C", + "CC(=O)OC1C(O)CC2(C)C(CCC(C)C23Cc2c(O)cc(CO)c(C=O)c2O3)C1(C)C", + "CC(C)CC(C1=C(O)C(C)(C)C(=O)C(C)(C)C1=O)c1c(O)cc(O)c(C(=O)C(C)C)c1O", + "CC(=O)OC1CC2(C)C(CCC(C)C23Cc2c(O)cc(CO)c(C=O)c2O3)C(C)(C)C1O", + "C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)O", + "COc1c2c(c(C)c3c1C(=O)OC3)O[C@@]1(C)CC(O)C(C(C)(C)O)[C@](C)(CCC(=O)O)[C@H]1C2", + "OC[C@H]1O[C@@H](OC(CCCCc2ccc(O)cc2)CCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O", + "COC(=O)C1(C)CCC(OC(C)=O)C2(C)c3c(O)cc(C(C)C)cc3C(O)C(OC(C)=O)C12", + "COc1c2c(c(C)c3c1C(=O)OC3)OC1(C)CC(O)C(C(C)(C)O)C(C)(CCC(=O)O)C1C2", + "C[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn4cc(C#N)cn4)CC[C@@H]32)C1", + "COc1ccc2[nH]cc(CCNC(=O)CC3CCN(C(=O)C4CCCCC4)CC3)c2c1", + "CC1CCC(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C2CCC(O)CC2)CC1", + "C[C@@H]1CCC2C(C)(C)[C@H](O)CC[C@]2(C)[C@@]12Cc1c(O)cc3c(c1O2)CN(CCO)C3=O", + "C/C=C(\\C)C1C=CC2CC(C)CC(C)C2C1/C(O)=C1/C(=O)NC(CC(C)(O)C(=O)O)C1=O", + "CC(C)CN(C[C@@H](OP(=O)(O)O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1", + "CCCOc1ccc(S(=O)(=O)NCCC2CCCN2C)cc1-c1nc2c(CCC)nn(C)c2c(=O)[nH]1", + "OC/C=C/C#CC#C/C=C/CCC(CCO)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O", + "CC(C(=O)O)C1CCC2(C)C3C(=O)C=C4C(CCC(=O)C4(C)C)C3(C)CCC12C", + "Cc1ncc(F)c(Nc2n[nH]c3c2CN(C(=O)N2C[C@@H](C)N(CC4CCOCC4)C[C@@H]2C)C3(C)C)n1", + "C[C@@H](O)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@@]1(Cc1ccccc1)C(=O)N[C@H](C(N)=O)[C@@H](C)O", + "OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O", + "CC1=CC[C@]2(C)C(=O)C(O)=C([C@H](C)CO)[C@H]2C/C=C(\\C)[C@@H](O)CC/C(C)=C/CC1", + "CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O", + "CC(=O)N[C@@H]1C[C@H](NC(C)(C)C)CC[C@@H]1N1CC[C@H](Nc2ncnc3cc(C(C)(C)C)nn23)C1=O", + "CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@H]21", + "C[C@H](CCC(=O)CF)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", + "O=C1CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCNC(=O)CCC(=O)N(O)CCCCN1", + "CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCOS(=O)(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12", + "CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCC(=O)O", + "CC[C@H](C)[C@H](N)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)O)[C@@H](C)CC", + "CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN", + "O=C(CNC(=O)c1ccc(C2=NOC(c3cc(Cl)cc(C(F)(F)F)c3)(C(F)(F)F)C2)c2ccccc12)NCC(F)(F)F", + "Cc1ccc2c(Nc3ccc(Cl)cc3)nccc2c1Nc1ncccc1-c1ncnc2nc[nH]c12", + "Cc1cnc(-c2ccc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3F)c3c2C(=O)NC3)[nH]1", + "O=C(Cn1cc(C(=O)c2ccccc2)c(=O)c2cc3c(cc21)OCCO3)Nc1ccc(F)cc1", + "COc1cc2nccc(Oc3ccc(NC(=O)Cc4ccc(Cl)c(C(F)(F)F)c4)cc3)c2cc1OC", + "Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12", + "Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C", + "O=C(Cn1nnc(-c2ccncc2)c1-c1ccccc1)Nc1ccc(-c2ccccc2)cn1", + "O=C(/C=C/c1ccc(O)c2oc(-c3ccc(O)c(O)c3)cc12)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O", + "Cn1cc(-c2ccc3c(c2)ncn3-c2cc(NS(=O)(=O)C3CC3)cc(-c3ccc(F)cc3F)c2)cn1", + "Cn1cc(-c2cc(Oc3cc(F)c(NC(=O)C4(C(=O)Nc5ccccc5)CC4)cc3F)ccn2)cn1", + "O=C(Nc1cc(Oc2cc(F)c(NC(=O)C3(C(=O)Nc4ccc(F)cc4)CC3)cc2F)ccn1)C1CC1", + "CC#CC(CC(=O)O)c1ccc(OCc2cccc(-c3ccc(C(F)(F)F)cc3)c2)cc1", + "O=C(NCCCc1cn[nH]c1)c1ccc(-c2ccncc2)c(C#Cc2ccc(F)cc2)c1", + "CCc1nn2c(nnc3c(=O)n(CCc4c[nH]c5ccccc45)ccc32)c1-c1ccc(F)cc1", + "COc1ccc2cc(-c3nc(-c4ccc([S+](C)[O-])cc4)[nH]c3-c3ccncc3)ccc2c1", + "O=C(c1ccncc1)N(NC(=O)C(O)(c1ccccc1)c1ccccc1)c1ccccc1", + "O=C(CCc1ccccc1)Nc1cc(-c2ccco2)nn1-c1nc(=O)cc(-c2ccccc2)[nH]1", + "Cc1ccc(Nc2cc(-c3cccc(N4C(=O)c5ccccc5C4=O)c3)ncn2)cc1NS(C)(=O)=O", + "O=C(/C=C/c1ccc(O)cc1)C(C(=O)/C=C/c1ccc(O)cc1)C(=O)Nc1ccccc1", + "O=C(COc1ccc2c(-c3ccccc3)cc(=O)oc2c1)NC(Cc1ccccc1)C(=O)O", + "C#CCN(Cc1cc2c(=O)nc(C)[nH]c2cc1Br)c1ccc(C(=O)NCc2cccnc2)cc1", + "C=CC(=O)Nc1cccc(C)c1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1", + "Cc1cc2cc(C(=O)c3cnn(-c4cnc(Oc5c(F)cccc5F)cc4C)c3N)[nH]c2cc1NS(C)(=O)=O", + "C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(Oc4ccnc(C(=O)NC)c4)cc3)ncc2F)c1", + "CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)c(C(=O)NCc3ccccn3)c2)NC(=O)N1", + "CC(C(=O)Nc1cccc(N=Cc2c(O)ccc3ccccc23)c1)c1ccccc1", + "COC(=O)C(Cc1ccccc1)NC(=O)c1cc(-c2ccccc2)nc2ccccc12", + "Cc1coc2cc3oc(=O)c(CC(=O)N[C@H](Cc4c[nH]c5ccccc45)C(=O)O)c(C)c3cc12", + "COc1ccc2[nH]cc(CCNC(=O)c3cc(-c4ccccn4)nc4ccccc34)c2c1", + "Cc1noc(C)c1-c1cnc2c(-c3ccc(C(=O)O)cc3)cn([C@@H](C)c3ccccn3)c2c1", + "COc1cc(OC)cc(-n2c(N)c(-c3nc4ccccc4n3C)c3nc4ccccc4nc32)c1", + "O=C(/C=C/c1ccc(O)c(O)c1/C=C/c1ccc(O)c(O)c1)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O", + "CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(-c3cnc(C)nc3)cc12", + "O=C(Nc1ccc(C2=NCCN2)cc1)c1ccc(C(=O)Nc2ccc(C3=NCCN3)cc2)c(Cl)c1", + "C[C@H](NC(=O)[C@@H](O)c1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21", + "N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)c3ccnc(C(F)(F)F)c3F)CC2)C1", + "CC(=O)Nc1cccc(-n2c(=O)n(C3CC3)c(=O)c3c(Nc4ccc(I)cc4F)n(C)c(=O)c(C)c32)c1", + "Fc1ccc(Nc2nc(Nc3ccc(-c4nc5ccccc5[nH]4)cc3)nc(N3CCOCC3)n2)cc1", + "O=C(O)[C@@H](Cc1ccccc1)Nc1cc(-c2ccc(OCc3ccccc3)cc2)ncn1", + "Cc1noc(C)c1-c1cc(C(O)(c2ccccn2)c2ccccn2)c2nc(C3CC3)[nH]c2c1", + "CC(Oc1ccc2ncc(/C=C/C(=O)O)c(C3CC3)c2c1)c1c(Cl)cccc1C1CC1", + "CCOC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccc(Cl)cc3)C2)C1c1ccc2c(c1)OCO2", + "OC(c1ccc(-c2ccc(CN3CCN(Cc4ccncc4)CC3)cc2)c(F)c1)(C(F)(F)F)C(F)(F)F", + "O=C(O)c1cnc(CN(Cc2ccc(F)cc2)Cc2ccc(OCc3ccccc3)cc2)[nH]1", + "CC[C@H](NC(=O)c1c(C)c(-c2ccccc2)nc2ccccc12)c1ccccc1", + "O=C(Nc1ccccc1)Nc1ccc(-c2ccc(C(=O)[C@@H]3CCC[C@H]3C(=O)O)cc2)cc1", + "CC(Oc1ccc2c3c(c(=O)oc2c1)CCC3)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O", + "Cc1c(OCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)ccc2c3c(c(=O)oc12)CCC3", + "O=C(COc1ccc2c3c(c(=O)oc2c1)CCCC3)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O", + "COC(=O)c1sc(N2C(=O)C(=O)C(=C(O)c3ccc(OC)c(C)c3)C2c2ccc(C)cc2)nc1C", + "COCCn1c(C(=O)NC(c2ccccc2)c2nc3ccccc3[nH]2)cc2ccccc21", + "CNc1nc(-c2cccc(NC(=O)c3ccc(C(=O)OC)cc3)c2)c2cc(OC)c(OC)cc2n1", + "CC(C)NC(=O)COc1cccc(-c2nc(Nc3ccc4[nH]ncc4c3)c3ccccc3n2)c1", + "CC1=C(C(=O)Nc2ccccc2C)C(c2ccccc2OCc2ccccc2)n2nnnc2N1", + "N=C(N)c1ccc2nc(-c3cc(CC(=O)N[C@@H](CC(=O)O)C(=O)O)cc(-c4cc(S(N)(=O)=O)ccc4O)c3O)[nH]c2c1", + "Cc1cc(Nc2ncnc3ccc(NC4=NC(C)(C)CO4)cc23)ccc1Oc1ccn2ncnc2c1", + "O=C(O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1c1c(O)cc(O)c(C(=O)c2ccc(O)cc2)c1O)c1ccc(O)cc1", + "O=C(OC[C@H]1O[C@@H](Oc2ccc(O)cc2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@@H]1O)c1ccc(O)cc1", + "O=C(OC1C(c2c(O)cc(O)c(C(=O)c3ccc(O)cc3)c2O)OC(CO)C(O)C1O)c1cc(O)c(O)c(O)c1", + "O=C(O)[C@H](Cc1ccc(Nc2nccc3ccncc23)cc1)NC1=C(Br)C(=O)C12CCCCC2", + "CCN1CCC(n2cc(CNc3cc(Cl)c4ncc(C#N)c(Nc5ccc(F)c(Cl)c5)c4c3)nn2)CC1", + "CC(C)(O)CC(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)c21", + "Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(O)c3cc(Cl)ccc32)c(C)c1", + "CC(C)[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)cccc1F", + "COc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(S(=O)(=O)Cc3cccc([N+](=O)[O-])c3F)cc2F)nc1N1CCOCC1", + "CC[C@H](NC(=O)c1c(NS(C)(=O)=O)c(-c2ccccc2)nc2ccccc12)c1ccccc1", + "COc1ccc(C2C(C(=O)Nc3nc4ccccc4s3)=C(C)NC3=C2C(=O)CCC3)c(OC)c1", + "CC(=O)N1CCC(NC(=O)c2cc(-c3ccccc3)nc3c2c(C)nn3C)c2ccccc21", + "O=C(Nc1cc(C2CC2)nn1-c1ccccc1)NC(Cn1ccccc1=O)c1ccccc1", + "O=C(NCCc1c[nH]c2ccccc12)C1CCN(c2ncnc3c2oc2ccccc23)CC1", + "Cc1cccc(C(=O)Nc2c(C(=O)N3CCN(c4ccccn4)CC3)[nH]c3ccccc23)c1", + "COc1ccccc1C(=O)Nc1ccc(-c2nnc(SCC(=O)Nc3ccc(C)cc3)n2C)cc1", + "CSCC[C@@H](NC(=O)Cc1c(C)c2cc3c(-c4ccccc4)c(C)oc3cc2oc1=O)C(=O)O", + "CSCC[C@@H](NC(=O)Cc1c(C)c2cc3c(-c4ccc(C)cc4)coc3cc2oc1=O)C(=O)O", + "NC(CCl)=NCCC[C@H](NC(=O)c1ccc(-c2ccccc2)cc1)c1nc2ccccc2[nH]1", + "Cc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(OCCN4CCCC4)cc3)nc12", + "C#CCOc1c(Cl)cc(C2C3=C(CCCC3=O)N(CCC(=O)O)C3=C2C(=O)CCC3)cc1OC", + "Cc1c(C(=O)Nc2ccc(N3C[C@@H](C)O[C@@H](C)C3)nc2)cccc1-c1ccc(OC(F)(F)F)cc1", + "CC(C)C(=O)N1CCC(c2cn(C)c3ncc(NC(=O)c4cccc(C#N)c4)c(C(F)(F)F)c23)CC1", + "NC(=O)[C@@H](CC1CC1)[C@@H](CCC(F)(F)F)C(=O)N[C@H]1N=C(c2ccccc2)c2cccc(F)c2NC1=O", + "C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)c(F)c3)nc3[nH]ccc23)c1", + "CCOc1cccc(C(=O)NCC(c2ccc(OC)cc2)c2c[nH]c3ccccc23)c1", + "CCOc1ccccc1C(=O)NCC(c1ccc(OC)cc1)c1c[nH]c2ccccc12", + "CCOc1ccc(C(=O)NCC(c2ccc(OC)cc2)c2c[nH]c3ccccc23)cc1", + "COc1ccc(C(CNC(=O)COc2ccccc2C)c2c[nH]c3ccccc23)cc1", + "COc1ccc(C(CNC(=O)COc2ccc(C)cc2)c2c[nH]c3ccccc23)cc1", + "COc1ccc(C(CNC(=O)COc2cccc(C)c2)c2c[nH]c3ccccc23)cc1", + "CCOc1ccc(C(CNC(=O)c2ccccc2)c2c[nH]c3ccccc23)cc1OC", + "O=C(NCC1CCCO1)c1cccc(NC(=O)C(c2ccccc2)c2ccccc2)c1", + "COc1ccc(OCC(=O)NCC(c2ccc(OC)cc2)c2c[nH]c3ccccc23)cc1", + "COc1cc(C(=O)NCC(c2ccccc2)c2c[nH]c3ccccc23)cc(OC)c1OC", + "COc1ccc(C(CNC(=O)COc2ccccc2OC)c2c[nH]c3ccccc23)cc1", + "COc1cc(C(=O)Nc2ccc3c(c2)CCCN3C(=O)c2ccccc2)cc(OC)c1OC", + "COc1cc(C(=O)N(Cc2ccco2)Cc2cc3ccc(C)cc3[nH]c2=O)cc(OC)c1OC", + "CCCc1cc(=O)oc2c(C)c(OCC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)ccc12", + "CCCCc1cc(=O)oc2cc(OCC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)ccc12", + "Cc1c(C)c2ccc(OC(C)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)c(C)c2oc1=O", + "CCCc1cc(=O)oc2cc(C)cc(OCC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)c12", + "CCCc1cc(=O)oc2cc(OC(C)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)ccc12", + "CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)Oc3ccc4c(c3)CCC4)c3ccccc3)C(=O)N2[C@H]1C(=O)O", + "CCCCc1cc(=O)oc2cc(OCC(=O)NC(Cc3c[nH]c4ccc(O)cc34)C(=O)O)ccc12", + "O=C(COc1ccc2c3c(c(=O)oc2c1)CCCC3)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O", + "CCc1cc(=O)oc2c(C)c(OC(C)C(=O)NC(Cc3c[nH]c4ccc(O)cc34)C(=O)O)ccc12", + "CNC(=O)c1ccc2c(C(=Nc3cccc(CN(C)C)c3)c3ccccc3)c(O)[nH]c2c1", + "COc1ccc2c(c1)c(C1=C(c3c[nH]c4ccccc34)C(=O)NC1=O)cn2CCCN(C)C", + "N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5oc(C(=O)O)cc5c4)CC3)c2c1", + "CCOC(=O)c1ccccc1NC(=O)NCC(c1cccnc1)c1cn(C)c2ccccc12", + "COc1cccc(NC(=O)c2cnn3c2NC2=C(C(=O)CC(C)(C)C2)C3c2ccccc2)c1", + "COc1cccc(NC(=O)C2CCCN(c3nc4ccsc4c(=O)n3-c3cccc(OC)c3)C2)c1", + "Cc1ccc(-c2nc3ccc(-c4nc5ccc(N6CCN(C)CC6)cc5[nH]4)cc3[nH]2)cc1", + "COc1ccc(-c2nc3ccc(-c4nc5ccc(N6CCN(C)CC6)cc5[nH]4)cc3[nH]2)cc1", + "C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3ccsc23)c1", + "CN(C)C(=O)CCSC(SCCC(=O)O)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1", + "COc1ccc2nc3cc(Cl)ccc3c(Nc3ccc(O)c(CN4CCN(C)CC4)c3)c2c1", + "CC(C)(CO)c1cc2cc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)c(F)cc2n1C[C@@H](O)CO", + "C[C@H](NC(=O)C(=O)Nc1ccccc1C(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F", + "C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(NC4CN(CCF)C4)cc3OC)ncc2C(F)(F)F)c1", + "O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)CN(CC(F)(F)F)C1=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1", + "CC(=O)Nc1ccc(C(=O)N2CCN(c3ccc(C)cc3)CC2c2ccccc2)cc1", + "COc1c(-c2ccc3cc(NS(C)(=O)=O)ccc3c2)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C", + "CS(=O)(=O)N(Cc1ccccc1)c1ccccc1C(=O)Nc1ccccc1C(=O)N1CCOCC1", + "Cc1c(Cc2ccccc2)c(NCCN2CCOCC2)n2c(nc3ccccc32)c1C#N", + "N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5oc(C(N)=O)cc5c4)CC3)c2c1", + "COc1ccccc1C(=O)N1CCCC2(C1)Nc1cccnc1N=C2NCc1ccccc1", + "O=C(NCCCN1CCOCC1)c1cc(-c2ccccc2)nc2n[nH]c(-c3ccccc3)c12", + "CCn1c(SC(C)C(=O)NC(c2ccccc2)c2ccccc2)nnc1-c1ccc(N)cc1", + "Cc1c(OC(C)C(=O)N[C@@H](Cc2ccccc2)C(=O)O)ccc2c3c(c(=O)oc12)CCCC3", + "Cc1cc(=O)oc2c3c(cc(OCC(=O)N[C@H](Cc4ccccc4)C(=O)O)c12)OC(C)(C)CC3", + "CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O", + "Cc1c(C(=O)Nc2cccc(C(F)(F)F)c2)cc(-c2ccccc2)n1CCCN1CCOCC1", + "CCC[C@H](Oc1cc(C)c(-n2cc(C(F)(F)F)cn2)c(C)c1)c1ccc(C(=O)NCCC(=O)O)cc1", + "Cc1cccc(C)c1OCC(=O)Nc1cccc(NC(=O)COc2c(C)cccc2C)c1", + "CCOc1ccccc1NC(=O)c1ccc(OCC(=O)Nc2ccccc2C(C)C)cc1", + "Cc1cc(=O)oc2cc(OC(C)C)c(CCC(=O)NCCc3c[nH]c4ccccc34)cc12", + "C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3Cc4c([nH]c5ccccc5c4=O)[C@@H]3C[C@H]21", + "COc1ccc2[nH]cc(/C=C3\\C(=O)Nc4ccc(NC(=O)CCN5CCCCC5)cc43)c2c1", + "COCCCNC(=O)c1cc(-c2ccc(OC)c(OC)c2)nc2n[nH]c(-c3ccc(OC)cc3)c12", + "COc1cc(C(=O)c2ccc(-c3csc(NC(=O)[C@@H](N)C(C)C)n3)cc2-n2cncn2)cc(OC)c1OC", + "CCn1nc(C2CC2)cc1Nc1nc(C(=O)NC)nc2[nH]c3cc(-c4c(C)noc4C)c(OC)cc3c12", + "CC(C)=CCc1c(O)cc(O)c2c(=O)c(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(-c3ccc(O)cc3)oc12", + "O=C(CC1C(C(=O)OCCc2ccc(O)c(O)c2)=COC2COC(O)C21)OCCc1ccc(O)c(O)c1", + "O=c1cc(-c2ccc(O)c(O)c2)c2c(OC3OC(COC4OCC(O)C(O)C4O)C(O)C(O)C3O)cc(O)cc2o1", + "O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O[C@@H]3O[C@H](COC4OCC(O)C(O)C4O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12", + "O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12", + "O=c1c(O[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12", + "O=c1cc(-c2ccc(O)c(O)c2)c2c(O[C@@H]3O[C@H](CO[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)cc2o1", + "C=CC(C)(C)c1cc(C2COc3cc4c(c(O)c3C2=O)C=CC(C)(C)O4)c(OC)cc1O", + "COc1c(C2COc3cc4c(c(O)c3C2=O)C=CC(C)(C)O4)ccc(O)c1CC=C(C)C", + "CC1(C)O[C@H]2CC(=O)OC[C@@]23C1=C(O)C(=O)[C@]1(C)C3CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@]321", + "COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl", + "CC(C)c1nc2c(c(=O)n1CC(=O)NCc1ccc(F)cc1)CCN(Cc1ccccc1)C2", + "COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)N1Cc2ccccc2C1=O", + "CC1(C)C=Cc2c(ccc3c2[N+]([O-])=C2C3(O)CC34NC(=O)C5(CCCN5C3=O)CC4C2(C)C)O1", + "COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1", + "Nc1nc(NCC2CCC(CNS(=O)(=O)c3cccc4ccccc34)CC2)nc2ccccc12", + "CCc1nc2c(C)nc(C)cc2n1-c1ccc(CCNC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1", + "COC(=O)c1ccc(O)c(NC(=O)COc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c1", + "Cc1c(Cc2ccccc2)c(=O)oc2c(C)c(OCC(=O)N[C@@H](CC(C)C)C(=O)O)ccc12", + "COCC1OC(OC2OC(=O)C(C(O)c3ccccc3)=C2c2ccccc2)C(NC(C)=O)C(O)C1O", + "CCc1cc(C(c2ccc(Cl)cc2)N2CCN(CCO)CC2)c(NC(=O)c2ccccc2)s1", + "C=CC(=O)Nc1cccc(CNc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc2Cl)c1", + "CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2=CN1C(CCC(=O)O)C(=O)O", + "C[C@H]1C[C@@H](n2c(Nc3ccc(OC(F)(F)F)cc3)nc3cc(CCC(=O)O)ccc32)CC(C)(C)C1", + "CCN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4cc(NC)ncn4)cc3)cc2C(F)(F)F)CC1", + "CCN(CCO)CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2c1", + "CC(C)(C)OC(=O)NC1(C(=O)O)CCN(C(=O)OCC2c3ccccc3-c3ccccc32)CC1", + "Cc1cc(C)cc(C(=O)N2CCCC(C(=O)NCc3cccc(C4(C)NC(=O)NC4=O)c3)C2)c1", + "COc1cc2c(cc1OC)CC(=O)N(CCC(=O)NC(c1nc3ccccc3[nH]1)C(C)C)C=C2", + "CO[C@@H](C(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2C1)c1ccccc1", + "COc1ccc(CC(=O)NC(/N=C(\\NC#N)Nc2cccc3ncccc23)C(C)(C)C)cc1OC", + "COC(=O)C1=COC(O[C@@H]2O[C@H](COC(=O)/C=C/c3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]2O)C2C(CO)=CCC12", + "C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](OC(=O)/C=C/c3ccc(O)c(OC)c3)[C@H]2O)OC=C2C(=O)OCC[C@]21O", + "COC(=O)C[C@@H]1C(C(=O)O)=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C1=C\\COC(=O)/C=C/c1ccccc1", + "COC(=O)C[C@@H]1C(C(=O)O)=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C1=C\\COC(=O)/C=C\\c1ccccc1", + "O=C(/C=C/c1ccc(O)cc1)c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@](O)(CO)[C@H]2O)cc1O", + "O=C1C[C@@H](c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)cc2)Oc2cc(O)ccc21", + "O=C(/C=C/c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@](O)(CO)[C@H]2O)cc1)c1ccc(O)cc1O", + "COC(=O)C[C@@H]1C(C(=O)O)=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C1=C\\COC(=O)/C=C/c1ccc(O)cc1", + "COc1cc(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c2c(O)c3c(=O)cc(C)oc3cc2c1", + "Cc1cc(=O)c2c(O)c3c(O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc(O)cc3cc2o1", + "C=C(C)[C@H](CC=C(C)C)Cc1c(O)cc(OC)c2c1O[C@H](c1ccc(O)cc1O)CC2=O", + "C=CC(C)(C)c1cc(C2COc3cc(O)c(CC=C(C)C)c(O)c3C2=O)c(OC)cc1O", + "COc1c(C2COc3cc(O)c(CC=C(C)C)c(O)c3C2=O)ccc(O)c1CC=C(C)C", + "C=C(C)C(CC=C(C)C)Cc1c(O)cc(O)c2c1OC(c1ccc(O)cc1OC)CC2=O", + "C=C(C)[C@H](CC=C(C)C)Cc1c(O)cc(O)c2c1O[C@H](c1ccc(O)cc1OC)CC2=O", + "C=C(C)[C@H](CC=C(C)C)Cc1c(O)cc(OC)c2c1O[C@H](c1ccc(O)cc1O)[C@@H](O)C2=O", + "CC1(C)OC2CC(=O)OCC23C1CC(=O)C1(C)C2=CC(=O)OC(c4ccoc4)C2(C)CCC13", + "CCCCCc1cc2cc(O)cc(Oc3c(O)cc(O)c(C(=O)O)c3CCCCC)c2c(=O)o1", + "CCCCCC(=O)Cc1cc(O)cc2c1C(=O)Oc1cc(O)c(C(=O)O)c(CCCCC)c1O2", + "COc1c(C(CC(C)C)OC(C)=O)ccc(Oc2c(O)cc(C)cc2/C=C/C(C)=O)c1C(=O)O", + "CC/C=C/C=C/C1(C)OC(OC)=C(C(=O)C2C(C)C(=O)c3cc(OC)c(O)c(O)c3C2(C)O)C1=O", + "CC1(C)O[C@H]2CC(=O)OC[C@]23[C@H]2CC[C@@]4(C)[C@H](c5ccoc5)OC(=O)[C@H]5O[C@]54[C@]2(C)[C@@H](O)C(=O)[C@@H]13", + "Cc1cc(C(=O)Nc2nc3cccc(Cl)c3n2[C@@H]2CCCCN(C(=O)/C=C/CN(C)C)C2)ccn1", + "CCN(CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2c1)CCOP(=O)(O)O", + "C=CC(C)(C)C1(CC2NC(=O)C3CCCN3C2=O)C(=O)Nc2cc3c(cc21)C=CC(C)(C)O3", + "CCC(=O)Nc1ccc2c(c1)CN(C(=O)c1ccccc1OC)C(C(=O)N1CCCCC1)C2", + "CC(NC(=O)C1Cc2ccccc2CN1C(=O)OC(C)(C)C)C(=O)Nc1ccc2c(c1)OCCO2", + "COc1cc(N2CCC(O)CC2)ccc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)c2[nH]cnc2n1", + "CC(C)(C)c1cc(Br)cc([C@H](CC(=O)O)NC(=O)CNC(=O)c2cc(O)cc(NC3=NCC(O)CN3)c2)c1", + "CC(C)(CC1Cc2ccccc2C1)NC[C@@H](O)COc1cc(CCC(=O)O)ccc1C#N", + "CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N(CC(=O)O)C1Cc2ccccc2C1", + "COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C(=O)O)C(C)C)c(=O)cc1[C@@H](NC(C)=O)CC2", + "Cc1cc(C)cc(NC(=O)CN2CCC(C(=O)NCCc3c[nH]c4ccccc34)CC2)c1", + "Cc1cc(C)c(NC(=O)C2CCN(S(=O)(=O)c3c(C)nn(-c4ccccc4)c3C)CC2)c(C)c1", + "COC(=O)c1[nH]c2cccc(OC)c2c1NC(=O)CCN1CCN(c2cccc(C)c2)C(C)C1", + "CCNS(=O)(=O)NC(=O)c1csc(CN(CCCc2ccccc2)C(=O)c2cc(OC)c(C)c(OC)c2)n1", + "Cc1ccc(C)c(-c2cc(C(=O)NC3CCN(c4nc(C)nc5c4CCCC5)CC3)[nH]n2)c1", + "NC(=O)C1CCCN(c2ccc(C(=O)Nc3ccc(N4CCN(C(=O)C5CC5)CC4)nc3)cc2)C1", + "CC(=O)OC(C)C(O)(Cc1ccc(O)cc1)C(=O)OCc1ccc(OC2OC(CO)C(O)C(O)C2O)cc1", + "COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(COC(=O)/C=C/c3ccc(O)c(O)c3)C(O)C(O)C12", + "COc1cc(C(=O)OC[C@@]2(O)CO[C@@H](O[C@H]3[C@H](Oc4ccc(O)cc4)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@@H]2O)cc(OC)c1O", + "C=C1CC2[C@]3(C)C(=C(O)C(=O)[C@@]2(C)[C@]2(C(=O)OC)C(=O)C(C)OC(=O)[C@@]12C)C(C)(C)C(=O)CC3O", + "Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)c(O)c1", + "CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC(C(C)C(=O)NCc3ccc4c(c3)OCO4)CC2)c1C", + "CC(C)C1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2nnc3ccccn23)CC1", + "CCOC(=O)c1nc(NCCCN2CCN(c3cc(C)ccc3C)CC2)c2ccccc2n1", + "CCOc1ccc(CC(=O)N2CCC3(CC2)Nc2cccnc2N=C3NC2CCCC2)cc1", + "COc1cc(CCc2cc(NC(=O)c3ccc(N4C[C@@H](C)N[C@@H](C)C4)cc3)n[nH]2)cc(OC)c1", + "CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccccc1/C=C/C(=O)OC(C)(C)C", + "COCc1c(C(C)C)nc(C(C)C)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c1-c1ccc(F)cc1", + "CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc([N+](=O)[O-])cc1)C(C)C", + "NC(N)=NCCCCC(=O)Nc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(=O)O)cc1", + "COc1cc(C2Oc3c(OC)cc(CCCO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3C2CO)ccc1O", + "COc1cc(CC2COC(c3ccc(OC4OC(CO)C(O)C(O)C4O)c(OC)c3)C2CO)ccc1O", + "COc1cc(CC(COC2OC(CO)C(O)C(O)C2O)c2cc(/C=C/CO)cc(OC)c2O)ccc1O", + "COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1[C@H](OC(=O)CCc1ccc(O)cc1)C[C@]2(C)O", + "COc1cc(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c2c(O)c(C(C)=O)c(C)cc2c1", + "CC(C)CC(=O)c1c(O)cc2c(c1O)C(CC(C)C)C1=C(O2)C(C)(C)C(=O)C(C)(C)C1=O", + "COC(=O)C12C(=O)C(C)=C(O)C1(C)C(C)=CC1C34CCC(OC3=O)C(C)(C)C4CCC12C", + "C[C@H]1C[C@@H]2[C@H]([C@@H](O)C[C@@]3(C)[C@H]2CC[C@]3(O)C(=O)COC(=O)CCC(=O)O)[C@@]2(C)C=CC(=O)C=C12", + "CC(=O)O[C@H]1[C@H](C)[C@@H](O)[C@H]2[C@@H]1C=C(C(=O)O)[C@H]1C[C@@H]3[C@H]([C@H]21)[C@H]1C(=O)O[C@@H]2CC[C@@]3(C)O[C@]1(O)[C@@H]2C", + "Cc1ccc(NC(=O)Nc2cc([C@H]3C[C@H]3C(=O)O)ccc2N(CC(C)C)CC(C)C)cc1", + "CCN(CC)S(=O)(=O)N1CCC(C(=O)Nc2cccc(CCc3nc4ccc(C)cc4[nH]3)c2)CC1", + "CCOC(=O)c1[nH]c(C)c(C(=O)N2CCC(CC(=O)N3CCN(c4ccccn4)CC3)CC2)c1C", + "C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCO", + "O=C(NCCCNc1nc(Nc2cccc(CN3CCOCC3)c2)ncc1C1CC1)C1CCC1", + "CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CCN(C(=O)OC(C)(C)C)C3)cc1", + "COc1cc(C(O)C(CO)Oc2ccc(CCCO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc2OC)ccc1O", + "CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(COC(=O)c2cc(O)c(O)c(O)c2)C(O)C(O)C1O", + "CCCOc1ccc(S(=O)(=O)N2CCN(CCO)CC2)cc1-c1nc(=O)c2c([nH]1)c(CCC)cn2CC", + "Nc1cc(CN2CCOCCOCCN(Cc3cccc(C(=O)O)n3)CCOCCOCC2)nc(C(=O)O)c1", + "COC1CCC(N(C(=O)C2CCC(C)CC2)c2cc(C3=CCCCC3)sc2C(=O)O)CC1", + "NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)C12CC3CC(CC(C3)C1)C2", + "COC(=O)C12C(=O)C(C)=C(O)C1(C)C(C)=CC1C3(CO)CCC(O)C(C)(C)C3CCC12C", + "C=C1CC2C(C)(CCC(=O)O)C(C(C)(C)O)CCC2(C)C2(C(=O)OC)C(=O)C(C)(O)C(=O)C12C", + "C=C1CC2C(C)(CCC(=O)O)C(C(C)(C)O)CCC2(C)C2C(=O)OC(C)(C(=O)OC)C(=O)C12C", + "C/C(=C\\CCC(C)CCO)C(=O)OC1(C)CCC2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3O)C21", + "C/C(=C\\CCC(C)CCO)C(=O)OC[C@H]1O[C@@H](O[C@@H]2OC=C(C(=O)O)[C@H]3CC[C@](C)(O)[C@@H]23)C(O)[C@@H](O)C1O", + "C[C@]12CCC[C@](C)(C(=O)O)C1[C@@H](O)[C@@H](O)C13CC(CCC12)C(CO)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3", + "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", + "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", + "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C", + "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", + "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", + "CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12", + "CC(O)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C)C(=O)NC(C(=O)O)C(C)C)C(C)C)C(C)C)C(C)C", + "C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", + "C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C", + "C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", + "C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", + "C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", + "C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C", + "C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C", + "O=C1CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCNC(=O)CCC(=O)N(O)CCCCCN1", + "N#Cc1c(Oc2ccc(F)c(NC(=O)Cc3cccc(C(F)(F)F)c3)c2)ccc2nc(NC(=O)C3CC3)sc12", + "Cc1ccc(Oc2nc3cc(-c4ccc(-c5ccccc5)cc4)c(Cl)cc3[nH]2)cc1C(=O)O", + "Cc1ccc2c(Nc3cccc(OC(F)(F)F)c3)nccc2c1Nc1ncccc1-c1ncnc2nc[nH]c12", + "COc1cc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2OC)=NC3)ccc1C(=O)O", + "COc1ccc(C(=O)O[C@H]2C=COC=C3C=C4C(=O)N(C)C(=O)C(=O)N4[C@@H]32)cc1Oc1cc(C=O)ccc1O", + "O=C(Nc1ccccc1)c1ccc(Nc2nnc(-c3ccc(O)cc3)c3ccccc23)cc1", + "Cc1ccc(F)cc1C(=O)Nc1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)c(Cl)c1", + "CN1C(=O)C(Cc2ccc3ccccc3c2)N=C(c2ccc(O)cc2)c2cc(Cl)ccc21", + "CCc1cc2c(cc1-c1cccc(S(=O)(=O)F)c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O", + "C[C@@H](NC(=O)c1cccc(-c2cnc(-c3cc4ccccc4cn3)[nH]2)c1)c1ccc(F)cc1", + "COc1ccc(Br)cc1S(=O)(=O)NC(=O)/C=C/c1ccccc1Cc1ccc2ccccc2c1", + "Cn1nc(C(=O)N(Cc2ccccc2)Cc2ccc(C(=O)O)cc2)c2c1-c1cc(Cl)ccc1OC2", + "COc1ccc(C(=O)O[C@H]2C=COC=C3[C@@H](O)C45SSSS[C@@H](C(=O)N4[C@@H]32)N(C)C5=O)cc1Oc1cc(C=O)ccc1O", + "COc1ccc(C2C(C#N)=C(N)OC3=C2C(=O)CC(c2cccc4ccccc24)C3)cc1", + "COc1ccc(C(=O)NN2C(=O)C3C4c5ccccc5C(C)(c5ccccc54)C3C2=O)cc1", + "O=C(/C=C/c1ccc(O)c2c1[C@H](C(=O)O)[C@@H](c1ccc(O)c(O)c1)O2)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O", + "O=C(O)/C=C/c1ccc(O)c2c1C(C(=O)OC(Cc1ccc(O)c(O)c1)C(=O)O)C(c1ccc(O)c(O)c1)O2", + "O=C(O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)O[C@H]([C@H]1O)[C@@H]2O)c1cc(O)c(O)c(O)c1", + "O=C(O[C@@H]1OC2COC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)O[C@H]([C@H]1O)[C@@H]2O)c1cc(O)c(O)c(O)c1", + "Cc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1Cl", + "CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc4[nH]c(=O)cnc34)cc2F)n(-c2cccc(F)c2)n1", + "CC(C)(C[C@H]1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(-c3cc(F)cc(OC(F)F)c3)ccc2O1)C(=O)O", + "Cc1ccccc1NC(=O)C1CCc2ccccc2N1C(=O)c1ccc2c(c1)C(=O)N(C)C2=O", + "COc1cccc(Cn2c(SCC(=O)NCc3ccccc3)nc3c(oc4ccccc43)c2=O)c1", + "N#Cc1nc(CNC(=O)c2ccccc2C(=O)NCc2ccccc2)oc1NCc1ccccc1", + "O=C(Nc1cccc2c(=O)cc(-c3nn[nH]n3)oc12)c1ccc(OCCCCc2ccccc2)cc1", + "COc1cnccc1Nc1nc(-c2nn(Cc3c(F)cc(OCCO)cc3F)c3ccccc23)ncc1OC", + "CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc4[nH]c(=O)cnc34)cc2F)n(-c2ccccc2)n1", + "Cc1oc2cc3oc(=O)c(CC(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)O)c(C)c3cc2c1C", + "O=C(Nc1ccccc1-c1cn2c(CN3CC[C@@H](O)C3)csc2n1)c1ccc2ccccc2c1", + "O=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1", + "O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1", + "O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1O)c1cc(O)c(O)c(O)c1", + "C[C@@H](NC(=O)C(C)(C)Oc1ccc(C(F)(F)F)cn1)[C@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1", + "C[C@H](NC(=O)C(C)(C)Oc1ccc(C(F)(F)F)cn1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1", + "Cc1cc(Nc2ncc3c(n2)N(C)C(=O)N(c2cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc2C)C3)n(C)n1", + "N#Cc1cc2cc(CN3CCC(Nc4ncnc5sc(CC(F)(F)F)cc45)CC3)c(O)cc2n1Cc1cn[nH]c1", + "O=C(Cn1cnc(-c2ccccc2)cc1=O)NCCC(c1ccccc1)c1ccccc1", + "Cc1cccc(N2C(=O)NC(CCC(=O)N3Cc4ccccc4-c4ccccc4C3)C2=O)c1", + "Cc1nn(-c2ccccc2)c2nc(C(=O)N3CCC(C4C(=O)Nc5ccccc54)CC3)ccc12", + "COc1ccc2c(Nc3cc(NC(=O)c4cccc(C(C)(C)C#N)c4)ccc3C)ncnc2c1", + "Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1Nc1ccc2ncn(C)c(=O)c2c1", + "COc1ccc2[nH]cc(CCNC(=O)CCc3c(C)c(C#N)c4[nH]c5ccccc5n4c3=O)c2c1", + "COc1cc(C(=O)NC(c2ccccc2)c2c(O)ccc3ccccc23)cc(OC)c1OC", + "CC1(C)Oc2ccc(C[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)cc2O1", + "CC(C)(C)OC(=O)N1CC2(CC2)C[C@H]1c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(Br)ccc2-3)[nH]1", + "CCOC(=O)CN(Cc1cccs1)C(=O)[C@H](NS(=O)(=O)c1cc2ccc(=O)[nH]c2cc1Cl)c1ccccc1OC", + "COCc1c(-c2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)c(F)c2)c2c(N)ncnn2c1CN1CCOCC1", + "Cc1cc(OC(C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c2c3c(c(=O)oc2c1)CCC3", + "Cc1c(OCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)ccc2c3c(c(=O)oc12)CCCC3", + "Cc1cc(OCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c2c3c(c(=O)oc2c1)CCCC3", + "CC(Oc1ccc2c3c(c(=O)oc2c1)CCCC3)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O", + "CCN1C(=O)C2(C(=C(O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CC2CCCO2)c2ccccc21", + "Cc1cc(Oc2ccc3nc(COc4ccc(CC5SC(=O)NC5=O)cc4)n(C)c3c2)cc(C)c1N", + "COc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(S(=O)(=O)c4cccc(C(=O)N(C)C)c4)cc23)c1", + "O=C(Nc1cccc(Cn2nc3ccccn3c2=O)c1)N1CCCC(c2cc3ccccc3[nH]2)C1", + "CCOC(=O)CCN(C(=O)c1ccc2c(c1)nc(CNc1ccc(C#N)cc1)n2C)c1ccccn1", + "O=C(OCC1OC(Oc2ccc(/C=C\\c3cc(O)cc(O)c3)cc2)C(O)C(O)C1O)c1cc(O)c(O)c(O)c1", + "O=C(O)[C@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(=O)cc(-c5ccc(O)c(O)c5)oc4c3)O[C@H](C(=O)O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O", + "CN(C)c1ccc(C2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)cc1Br", + "N#Cc1cnc2c(Cl)cc(NCc3cn(CCN4CCCCCC4)nn3)cc2c1Nc1ccc(F)c(Cl)c1", + "CC(C)[C@H](N=C(NS(=O)(=O)c1ccc(Cl)cc1)N1C[C@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1)C(N)=O", + "O=C(O)[C@H](Cc1ccccc1)NC(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1", + "C=CC(=O)N(C)CCOc1c(N)ncnc1-c1cc(F)cc(NC(=O)c2ccc(C3CC3)cc2F)c1C", + "COc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(S(=O)(=O)Cc3cccc([N+](=O)[O-])c3F)cc2F)nc1N1CCCCC1", + "CCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)ccc1OC)C(=O)NCc1ccccc1", + "O=S(=O)(N[C@H]1CCC[C@@H](N2c3ccccc3CCc3ccccc32)[C@@H]1O)c1ccc(OC(F)(F)F)cc1", + "Cc1c(NC(=O)OC[C@@H]2COCCN2)cn2ncnc(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c12", + "COc1ccc(C2C3=C(CCCC3=O)Nc3[nH]c(SCc4ccc(C)cc4)nc(=O)c32)cc1OC", + "CN(C)CCOc1ccc(-c2nc(-c3ccc4c(c3)CC/C4=N/O)c(-c3ccncc3)[nH]2)cc1", + "COCC(=O)NC/C=C/c1ccc2ncnc(Nc3ccc(Oc4ccc(C)nc4)c(C)c3)c2c1", + "COc1ccc(C(=O)NC2(C(=O)O)Cc3ccccc3C2)cc1OCCc1cccc(C)c1", + "CCCCOc1ccccc1C1C(C(=O)OCc2ccccc2)=C(N)Oc2cc(C)oc(=O)c21", + "Cc1oc2cc3oc(=O)c(CC(=O)N[C@H](CC(C)C)C(=O)O)c(C)c3cc2c1-c1ccccc1", + "Cc1c(C2(c3cc(C(C)C)c(O)c(Br)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c(O)c1Br", + "C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1C#CC(C)(C)N1CCN(C)CC1", + "C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3OC)ncc2C(F)(F)F)c1", + "CC(=O)OCC(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)c1ccccc1", + "CCOc1ccc(C(CNC(=O)c2cccc(OC)c2)c2c[nH]c3ccccc23)cc1OC", + "COC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C)cc1", + "CCOc1ccc(C(CNC(=O)c2ccccc2OC)c2c[nH]c3ccccc23)cc1OC", + "CCOc1ccc(C(CNC(=O)c2ccc(OC)cc2)c2c[nH]c3ccccc23)cc1OC", + "CC(=O)OC[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1", + "COc1cc2c(cc1OC)C(c1ccccc1)N(C(=O)N[C@H](Cc1ccccc1)C(=O)O)CC2", + "COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC/C=C/c2ccccc2)C1c1cccc([N+](=O)[O-])c1", + "O=C(O)CCCNC(=O)[C@H](Cc1ccccc1)NC(=O)COc1ccc2c3c(c(=O)oc2c1)CCC3", + "Cc1c(OCC(=O)N[C@@H](Cc2ccccc2)C(=O)NCCC(=O)O)ccc2c3c(c(=O)oc12)CCC3", + "Cc1cc(OCC(=O)N[C@@H](Cc2ccccc2)C(=O)NCCC(=O)O)c2c3c(c(=O)oc2c1)CCC3", + "COc1ccc(-c2nc3ccc(-c4nc5ccc(N6CCN(C)CC6)cc5[nH]4)cc3[nH]2)cc1OC", + "CN1CCN(c2ccc(C(=O)Nc3cc(-c4cccc(NS(=O)(=O)c5ccccc5)c4)[nH]n3)cc2)CC1", + "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)C(=O)[C@@H](C)O[C@H]2c2c(O)cc3oc(-c4ccc(O)cc4)cc(=O)c3c2O)[C@H](O)[C@H](O)[C@H]1O", + "COc1cc(/C=C/C(=O)O[C@@H]2[C@H](O)C[C@@](O)(C(=O)O)C[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)cc(OC)c1O", + "C#CCNS(=O)(=O)c1ccc(CCN(Cc2cc(Cl)ccc2OCCC)C(=O)Cc2ccsc2)cc1", + "Cc1c(C(=O)Nc2ccc(N3CCC(N4CCOCC4)CC3)c(C#N)c2)cnn1-c1ccc(Cl)cc1", + "COc1cc2c(cc1OC)C(c1ccc(F)cc1)N(C(=O)NC(C)C(=O)NCc1ccccn1)CC2", + "Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(N(C)C)c3ccccc32)cc1", + "O=C1Nc2ccccc2C1C1CCN(C(=O)C2CC(=O)N(c3ccc4c(c3)CCC4)C2)CC1", + "CCOc1ccc(NC(=O)C(Cc2ccccc2)NC(=O)CNC(=O)c2ccc(C)cc2)cc1", + "COC(=O)C1=C(C)NC(C)=C(C(=O)O[C@H]2CCN(Cc3ccccc3)C2)[C@H]1c1cccc([N+](=O)[O-])c1", + "Cc1ccc2[nH]cc(CCNC(=O)CCC(=O)N3CCSc4c3c(C)nn4-c3ccccc3)c2c1", + "C=CC(=O)N1CCC([C@@H]2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1", + "CC(C)C1(O)NC(=O)C(CC2(O)c3ccccc3N3C(=O)C(C)(C)NC32)n2c1nc1ccccc1c2=O", + "COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCO", + "COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1", + "COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@@H](O)[C@H](C)O1", + "COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1", + "CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(-c2ccccc2)cc1", + "CCOc1ccc(C2C(C(=O)OC)=C(C)NC3=C2C(=O)CC(c2ccc(OC)cc2)C3)cc1", + "C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)CCl", + "C[C@H](c1ccnc(Nc2nc3ccc(-c4cc(N(C)C)ncn4)cc3[nH]2)c1)N1CCN(C(=O)CC(F)(F)F)CC1", + "C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C2C(=O)N3C(C(=O)O)Cc4c([nH]c5ccccc45)C3CC21", + "O=C(NCC(O)(c1ccccc1)C1CCOCC1)NC(c1ccccc1)c1ccccc1", + "COc1ccc(CCNC(=O)COc2coc(CN3c4ccccc4CC3C)cc2=O)cc1OC", + "C=CC1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)C1Cc1nccc2c1[nH]c1ccccc12", + "COc1ccc(-c2oc3c(CC=C(C)C)c(O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1", + "COc1cc(C2Oc3c(OC)cc(/C=C/C(=O)OC4CC(O)(C(=O)O)CC(O)C4O)cc3C2CO)ccc1O", + "CC1OC(c2c(O)cc3oc(-c4ccc(O)cc4)cc(=O)c3c2O)C(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)C(O)C1O", + "O=c1cc(-c2ccccc2)oc2cc(O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(O)c(O)c12", + "C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O", + "C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O", + "O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12", + "C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4c(=O)cc(-c5ccc(O)c(O)c5)oc4c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O", + "CC1OC(OCC2OC(Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)C(O)C(O)C2O)C(O)C(O)C1O", + "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)O[C@H](CO)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O", + "COc1cc(OC2OC(COC3OCC(O)(CO)C3O)C(O)C(O)C2O)c2c(-c3ccc(O)c(O)c3)cc(=O)oc2c1", + "O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)c(O)cc(O)c12", + "O=c1cc(-c2ccc(O)cc2)oc2c(C3OC(CO)C(O)C(O)C3O)c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12", + "O=c1cc(-c2ccc(O)cc2)oc2c(C3OC(CO)C(O)C(O)C3OC3OC(CO)C(O)C(O)C3O)c(O)cc(O)c12", + "C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O", + "C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)cc5)oc4c3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O", + "C[C@@H]1O[C@@H](OC2C(Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)OC(CO)C(O)C2O)[C@H](O)[C@H](O)[C@H]1O", + "C[C@@H]1O[C@@H](OC2C(Oc3cc(O)c4c(=O)cc(-c5ccc(O)c(O)c5)oc4c3)OC(CO)C(O)C2O)[C@H](O)[C@H](O)[C@H]1O", + "O=c1c(-c2ccc(O)cc2)coc2c(C3OC(CO)C(O)C(O)C3O)c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12", + "C[C@H]1O[C@@H](O[C@H]2[C@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)O[C@@H](CO)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O", + "C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(=O)cc(-c5ccc(O)c(O)c5)oc4c3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O", + "COc1c(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc2occ(-c3ccc(O)cc3)c(=O)c2c1O", + "O=c1cc(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12", + "C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O", + "O=c1cc(-c2ccc(O)cc2)oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12", + "C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O", + "COc1cc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@](O)(CO)[C@H]4O)cc3o2)ccc1O", + "C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O", + "COc1cc(O)c2c(=O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c(-c3ccc(O)c(O)c3)oc2c1", + "C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O", + "C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O", + "O=c1c(OC2OC(CO)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12", + "C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O", + "C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2O)[C@H](O)[C@H](O)[C@H]1O", + "O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12", + "C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)cc4)oc3c2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O", + "O=c1c(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12", + "O=c1cc(-c2ccc(O)c(O)c2)oc2c(C3OC(CO)C(O)C(O)C3OC3OC(CO)C(O)C(O)C3O)c(O)cc(O)c12", + "C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O", + "O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12", + "O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12", + "O=c1c(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12", + "O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c2)oc2cc(O)cc(O)c12", + "O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12", + "O=c1c(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12", + "CC(C)=CCOc1ccc(/C=C/C(=O)c2ccc(OCC=C(C)C)cc2OCC(=O)O)cc1", + "Cc1ccccc1C(C(=O)NC1CCCCC1)N(C(=O)Cn1ccnc1C)c1cccc(F)c1", + "O=C(NCCN1CCCC1)c1cc(-c2ccc(CN3CCOCC3)cc2)nc2ccc(F)cc12", + "CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)c(NC(=O)CN5CCCC5)cc(F)c4C[C@H]3C[C@@H]12", + "C=CC(=O)Nc1cc(Nc2nccc(-c3c[nH]c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C", + "CCCCCCS(=O)(=O)NC(=O)c1ccc(CSCc2ccc(-c3ccccc3)cc2)cc1", + "C/C=C/C=C/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(=O)CC(O)CC(C)O)C(=O)C2=CN1CCCC(=O)O", + "COC1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CCC(c2nc(C)cc(Nc3cc(C)[nH]n3)n2)CC1", + "CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2cc(S(=O)(=O)O)ccc2S(=O)(=O)[O-])cc1", + "Cc1ccc(NC(=O)Cn2c(C(C)C)nc3c(c2=O)CN(Cc2ccccc2)CC3)cc1C", + "COc1ccc(Cc2nc(=O)c3c(C)nc([C@@H](CCCc4ccccc4)[C@@H](C)O)n3[nH]2)cc1OC", + "COc1ccc(Cc2nc(=O)c3c(C)nc([C@H](CCCc4ccccc4)[C@H](C)O)n3[nH]2)cc1OC", + "Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N[C@@H]2CCN(C(=O)[C@H](C)N)C[C@H]2C)c2ccccc12", + "COc1ccc(OC)c(C2C(=C(O)c3c(C)nc4c(C)cccn34)C(=O)C(=O)N2CCCN(C)C)c1", + "COc1ccc(-c2oc3c(CCC(C)(C)O)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c(=O)c2O)cc1", + "C[C@@H]1O[C@@H](OCc2cc(O)c3c(c2)[C@H]([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2cccc(O)c2C3=O)[C@H](O)[C@H](O)[C@H]1O", + "C=C1[C@H]2[C@H](O[C@@H]3O[C@H](COC(=O)/C=C/c4cc(OC)c(O)c(OC)c4)[C@@H](O)[C@H](O)[C@H]3O)OC=C(C(=O)O)[C@H]2C[C@@H]1O", + "C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4c(c3)OC(c3ccc(O)cc3)CC4=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O", + "C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](c3c(O)cc4c(c3O)C(=O)C[C@@H](c3ccc(O)cc3)O4)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O", + "O=C(OCC1OC(Oc2ccc(O)cc2COC(=O)C2(O)C(O)CCC(O)C2O)C(O)C(O)C1O)c1ccccc1", + "C[C@@H]1O[C@@H](OC2C(Oc3cc(O)c4c(c3)OC(c3ccc(O)cc3)CC4=O)OC(CO)C(O)C2O)[C@H](O)[C@H](O)[C@H]1O", + "C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(O)cc3)CC4=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O", + "C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(O)c(O)c3)CC4=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O", + "COC(=O)C[C@@H]1C(C(=O)O)=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C1=C\\COC(=O)/C=C/c1ccc(O)c(OC)c1", + "C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)cc4c3C(=O)C(O)(Cc3ccc(O)cc3)O4)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O", + "C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4c(c3)OC(c3ccc(O)c(O)c3)CC4=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O", + "C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(O)c(O)c3)CC4=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O", + "COc1cc(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c2c(O)c3c(=O)cc(C)oc3cc2c1", + "COc1cc(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c2c(O)c3c(=O)oc(C)cc3cc2c1", + "O=C1C([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C(O)/C(=C(O)/C=C/c2ccc(O)cc2)C(=O)C1(O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O", + "COc1cc(C(=O)OC[C@@]2(O)CO[C@@H](O[C@H]3[C@H](Oc4ccc(C(=O)O)cc4OC)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@@H]2O)ccc1O", + "C=C(C)[C@H](CC=C(C)C)Cc1c(O)cc(OC)c2c1O[C@H](c1ccc(O)cc1OC)CC2=O", + "CC(C)CCNC(=O)C1(C)CCc2ccccc2C(=O)N1CCc1c[nH]c2ccccc12", + "CC1CCN(C(=O)C2CCN(C(=O)Nc3cccc(-c4ccc5c(c4)CCO5)c3)CC2)CC1", + "COc1ccc2c(c1)C(=O)N(CCc1ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc1)C(=O)C2(C)C", + "CC(C)(C)c1ccc(N(C(=O)c2cnc[nH]2)C(C(=O)NC2CCCCC2)c2cccnc2)cc1", + "Nc1c(C(=O)NCc2ccc(C(=O)NCCCC3CCCCC3)cc2)cnn1-c1ccccc1", + "Cn1nc(CC(=O)Nc2ccc(CN3CCN(C(=O)OC(C)(C)C)CC3)cc2)c2ccccc2c1=O", + "Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3OC(n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C", + "CN1C(=O)C(F)=C[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](C(=O)NCc5nc6ncccc6[nH]5)CC[C@H]4[C@@H]3CC[C@@H]12", + "CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2cc(OC)c(OC)cc2C[C@H]1C(=O)O", + "CCC1CCCCN1CCCNC(=O)c1ccc2c(=O)n(Cc3ccc(OC)cc3)c(=O)[nH]c2c1", + "COC(=O)c1c(C)[nH]c(C(=O)N2CCC(CC(=O)NCCc3c[nH]c4ccc(C)cc34)CC2)c1C", + "COc1ccc(C(=O)C2CCN(CC(=O)N(Cc3nc4c(c(=O)[nH]3)COCC4)CC3CC3)CC2)cc1", + "C#CCOCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C", + "COc1cc2nc(N3CCN(C(=O)OCc4ccccc4)[C@H](C(=O)NC(C)(C)C)C3)nc(N)c2cc1OC", + "COc1cc(/C=C/C(=O)OC[C@H]2O[C@@H](OC3OC=C(C(=O)O)C4C(O)CC(C)(O)C34)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O", + "CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2=CN1C(CCCN=C(N)N)C(=O)O", + "COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2C", + "Cc1ccc(C23CC4CC(CC(C(=O)N5CCC6(CC5)NC(=O)N(C)C6=O)(C4)C2)C3)cc1C", + "CC1(C)CC=C(c2nc(C3CC(C)(C)OC(C)(C)C3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1", + "Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)cc2)cc1", + "CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O", + "CCC(CC)COC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)Oc1ccccc1", + "C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1C[C@@H]1c2cc(O)c(O)cc2CCN1C(C)=O", + "CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N2CCCCC2)ccc1C(=O)O", + "COC(=O)C(CC(C)C)NC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1", + "COC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)c1ccc(C(C)(C)C)cc1", + "CCc1ccc(-c2cc(C(=O)N3CCCN(c4cc(=O)n(C(C)C)c(=O)n4C(C)C)CC3)[nH]n2)cc1", + "Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1", + "NC(N)=NCCC[C@H](NC(=O)[C@@H]1CCCCN1C(=O)[C@H](N)Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1", + "COC(=O)C1(C)C(OC(C)=O)CC(OC(C)=O)C2(C)c3c(O)cc(C(C)C)cc3C(O)C(OC(C)=O)C12", + "COc1cc(/C=C/C(=O)OC[C@H]2O[C@@H](OC3CC(C)=C(C(=O)O)C(C)(C)C3)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O", + "CC(C)(O)/C=C1/C(=O)C(C)(C)C(=O)C(C)(C)C1(O)O[C@@H]1O[C@H](COC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O", + "COc1c2c(cc3oc(C)cc(=O)c13)O[C@H](C(C)(C)O[C@@H]1O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]1O)C2", + "C/C=C(\\C)C(=O)OC1C=C(C)CC(OC(=O)c2ccc(O)cc2)C2C1(C)CCC2(O)C(C)C", + "C=C1C(O)C(OC(=O)c2ccccc2)C2C(C)(C(=O)O)CCCC2(C)C1CC/C(C)=C\\CO", + "C/C=C(/C)C(=O)O[C@H]1C=C(C)C[C@H](OC(=O)c2ccc(O)cc2)C2[C@](O)(C(C)C)CC[C@@]21C", + "CCc1ccccc1NC(=O)c1c(NC(=O)CN2CCOCC2)sc2c1CCC(C(C)(C)C)C2", + "CCC(CC)C(=O)N1CCc2c(c(C(=O)N3CCCC(C(=O)Nc4ccccc4C)C3)nn2C)C1", + "CCCN1C(=O)c2c(C(=O)NCc3ccc(OC(C)C)cc3)ncn2CC1(C)C(=O)NC1CCCC1", + "O=C(O)Cc1cn([C@@H]2OC[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc12", + "C[C@@H]1CCC2C(C)(C)[C@H](O)[C@H](O)C[C@]2(C)[C@@]12Cc1c(O)cc3c(c1O2)CN(CCCC(=O)O)C3=O", + "CN(C(=O)[C@@H](NC(=S)N[C@H]1CCCC[C@@H]1N)C(C)(C)C)C(c1ccccc1)c1ccccc1", + "C/C(=C\\CC/C(C)=C/CC[C@]1(C)CCc2cc(O)cc(C)c2O1)CC/C=C(\\C)C(=O)O", + "C[C@H](CCC(=O)O)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]3O", + "CCCCN1C(=O)C(=C/C=C/C2C(=O)N(CCCC)C(=O)N(CCCC)C2=O)C(=O)N(CCCC)C1=O", + "CC(C)[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C", + "CCOC(=O)c1[nH]c(C)c(CCC(=O)N2CCCC(C(=O)NCCc3c(C)nn(CC)c3C)C2)c1C", + "NCCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O", + "NCCCC[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O", + "COC(/C=C/CC/C=C/C(=O)O)C(O)C(C)C(O)/C(C)=C/C(C)C(=O)CCCC1CC(=O)NC(=O)C1", + "CC12CCC(C(=O)NCCCCCNC(=O)C34CCC(C)(C(=O)C3)C4(C)C)(CC1=O)C2(C)C", + "CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC(CC(=O)N3CCN(C4CCCCC4)CC3)CC2)c1C", + "CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\\C)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1", + "COC(/C=C/CC/C=C/C(=O)O)C(O)C(C)C(O)/C(C)=C/C(C)C(=O)CCCC(CC(N)=O)CC(=O)O", + "CCOC(=O)c1[nH]c(C)c(CCC(=O)N2CCCC(C(=O)NCCCN3CCCCCC3)C2)c1C", + "CCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCCCCCC(N)=O)[C@@H](C)CC", + "CCCCCCCCCc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)cc(O)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O", + "CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@@H](O)[C@@H]1O", + "CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C", + "CC(C)CCCC(C)C1CCC2C3CC=C4CC(OS(=O)(=O)O)CCC4(C)C3CCC12C", + "CC[C@H]1[C@@H](O)[C@@H]2[C@H](C[C@H](O)[C@]3(C)[C@@H]([C@H](C)C[C@H](C)C(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12", + "O=C1CCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN1", + "O=C1CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN1", + "CCCCCCCCCCCCCCCCCCCCCc1cc(O)cc(O)c1", + "Cc1csc(-c2nnc(Nc3ccc(Oc4ncccc4-c4ccnc(N)n4)cc3)c3ccccc23)c1", + "N#Cc1ccnc(N2C(=O)CC[C@H]2C(=O)N(c2cncc(F)c2)[C@H](C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)c1", + "N#Cc1ccnc(N2C(=O)CC[C@H]2C(=O)N(c2cncc(F)c2)[C@@H](C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)c1", + "O=C(N[C@@H](COc1ccc2[nH]c(=O)[nH]c2c1)c1ccccc1)c1cccn(Cc2ccc(F)c(F)c2)c1=O", + "Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1ccc2c(-c3cnn(C4CC4)c3)n[nH]c2c1", + "O=C(COc1ccc2c(-c3ccccc3)cc(=O)oc2c1)NC(Cc1c[nH]c2ccc(O)cc12)C(=O)O", + "CC1CC(=O)c2c(cc3c(-c4c(O)cc(O)c5c(O)c6c(cc45)OC(C)CC6=O)c(O)cc(O)c3c2O)O1", + "O=C(O)C1=C[C@@H](O)[C@@H](O)[C@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(OC(=O)c4cc(O)c(O)c(O)c4)c3)c2)C1", + "Oc1ccc(/C=C/c2cc(O)cc3c2[C@H](c2cc(O)cc(O)c2)[C@H](c2ccc(O)cc2)O3)cc1", + "O=C1Nc2ccccc2C1C1CCN(C(=O)c2cccc(N3C(=O)c4ccccc4C3=O)c2)CC1", + "Cc1ccccc1-n1c(Cn2nc(-c3cccc(O)c3)c3c(N)ncnc32)nc2cccc(C)c2c1=O", + "Cc1ccc(Nc2ncc3c(n2)N(C)C(=O)N(c2cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc2C)C3)cn1", + "COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1OC", + "COc1ccc(C(=O)OC2C=COC=C3C2N2C(=O)C4(OC)SSSSC2(C(=O)N4C)C3O)cc1Oc1cc(C=O)ccc1O", + "C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](O)[C@H]1O", + "C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1O", + "O=C(OCC1OC(Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)C(O)C(O)C1O)c1cc(O)c(O)c(O)c1", + "O=C(OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1", + "O=C(O[C@H]1[C@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)O[C@H](CO)[C@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1", + "C[C@@H]1O[C@@H](Oc2c(-c3cc(O)c(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](O)[C@H]1O", + "O=C(OC[C@H]1O[C@@H](Oc2c(-c3cc(O)c(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@H]1O)c1cc(O)c(O)c(O)c1", + "COc1ccc2nccc(C(=O)CC[C@@H]3CCN(CC#Cc4cc(F)cc(F)c4F)C[C@@H]3C(=O)O)c2c1", + "COc1cccc(-c2ccc([C@@H](Oc3cc(-c4ccc(C[C@H](N)C(=O)O)cc4)nc(N)n3)C(F)(F)F)cc2)c1", + "O=C(CCC1NC(=O)c2ccccc2NC1=O)NCC(c1ccc(F)cc1)c1c[nH]c2ccccc12", + "O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cc(F)cc13)CN(C(=O)N1CCCCC1)CC2", + "O=C(N[C@@H]1CNCCC[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1", + "O=C(Nc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)C(c1ccccc1)c1ccccc1", + "CCCCOC(=O)c1ccc(NC(=O)C(Cc2ccccc2)N2C(=O)c3ccccc3C2=O)cc1", + "Cc1oc2cc3oc(=O)c(CCC(=O)N[C@H](Cc4c[nH]c5ccccc45)C(=O)O)c(C)c3cc2c1C", + "O=C(Nc1cccc(C(=O)N2CCC(c3c[nH]c4ncccc34)CC2)c1)C1Cc2ccccc2O1", + "O=C(CCC1NC(=O)c2ccccc2NC1=O)NCC(c1ccccc1)c1c[nH]c2ccccc12", + "O=C(CC1NC(=O)c2ccccc2NC1=O)NCCc1c[nH]c2ccc(OCc3ccccc3)cc12", + "COc1ccc(-c2csc(NC(=O)[C@H](Cc3c[nH]c4ccccc34)NS(=O)(=O)c3ccc(C)cc3)n2)cc1", + "COc1nc(Nc2cc(S(C)(=O)=O)ccc2N[C@@H](c2cccc3c2OC(F)(F)O3)c2ncccc2Cl)nc(N2CCNCC2)n1", + "CCc1ccc(N2C(=O)CC(N(CCc3ccc(OC)cc3)C(=O)c3ccc(Cl)cc3)C2=O)cc1", + "COC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccccc1", + "CCc1cc2c(cc1-c1cnn(CC(=O)N(C)C)c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O", + "C=Cc1cc(C(=O)Nc2ccc(C(=N)N)cc2)c(-c2ccc(C(=O)NCC3CC3)nc2C(=O)O)cc1OC", + "CN(C)C/C=C/C(=O)Nc1cccc(C(=O)Nc2ccc(Nc3nccc(-c4cccnc4)n3)cc2)c1", + "Cc1cc(C)nc(SCC(=O)Nc2ncc(Cc3cccc(OCc4cn(Cc5ccccc5)nn4)c3)s2)n1", + "O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12", + "O=C1Nc2ccccc2C2(CCN(C[C@@H](Cc3ccccc3)Nc3nc4ccc(F)cc4s3)CC2)N1", + "O=C1Nc2ccccc2C2(CCN(C[C@H](Cc3ccccc3)Nc3nc4ccc(F)cc4s3)CC2)N1", + "CC1=C(c2cccc(O)c2)[C@H](c2ccc(OCCN3CC(CF)C3)cc2)Oc2ccc(O)cc21", + "CN(CCc1nc2ccccc2n1CC(=O)Nc1ccc2c(c1)CCC2)C(=O)c1ccccc1", + "CC(C)C(C(=O)NC(Cc1ccccc1)c1nc2ccccc2[nH]1)N1Cc2ccccc2C1=O", + "O=C(OC[C@H]1O[C@@H](Oc2cc(O)c(C(=O)CCc3ccc(O)cc3)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1", + "CCOC(=O)[C@H](Cc1ccc(Nc2nccc3ccncc23)cc1)NC1=C(Br)C(=O)C12CCCCC2", + "O=C(Nc1cc(-c2cccc(CN3CCOCC3)c2)ccc1N1CCOCC1)c1c[nH]c(=O)cc1C(F)(F)F", + "Cc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cnc(OC2CCOCC2)c(N2CCOCC2)c1", + "COc1nc2c(c(C)nn2-c2ccccc2)c(C)c1CCC(=O)NCCc1c[nH]c2ccccc12", + "COc1cc(/C=C/c2ccc(NC(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)cc2)cc(OC)c1", + "Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(COc2ccc(-c3cc(=O)[nH][s+]3[O-])cc2)c1", + "CN(C)C/C=C/C(=O)Nc1cccc(S(=O)(=O)N2CCC(NC(=O)c3[nH]ncc3NC(=O)c3c(Cl)cc(Cl)cc3Cl)CC2)c1", + "Cc1[nH]c(/C=C2\\C(=O)Nc3ccc(S(=O)(=O)N(C)c4cccc(Cl)c4)cc32)c(C)c1C(=O)N1CCN(C)CC1", + "CC(=O)Nc1cc(Oc2ccc3c(c2)CCN3C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)ncn1", + "CCNC(=O)c1cc2c(-c3cc(C(C)(C)O)ccc3Oc3c(C)cc(F)cc3C)cn(C)c(=O)c2[nH]1", + "CCN(C(=O)c1cc(OC)c(OC)c(OC)c1)C(c1ccc(OC)cc1)c1c[nH]c2ccccc12", + "COc1cc(C(=O)N2CCC3(CC2)CC(=O)c2c(cnn2C(C)C)C3)cc(-c2ccc(C(=O)O)cc2)n1", + "C=CC(=O)Nc1cccc(-n2c(=O)cc(C)c3cnc(Nc4ccc(OCCN(C)C)cc4OC)nc32)c1", + "Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nc(-c2cccnc2)cs1", + "O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc3c(c(O)c12)OCO3", + "CCCc1cc(C(=O)N[C@H](Cc2ccc(-c3cccc(OC(F)(F)F)c3)nc2)C(=O)N[C@@H]2CCNC2)sc1C", + "COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1", + "CCOc1cc(OCC)cc(C(=O)Nc2ccccc2N2CCN(C(=O)c3ccccc3)CC2)c1", + "COC(=O)C1=C(C)NC(C)=C(C(=O)O[C@@H]2CCCN(Cc3ccccc3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1", + "COc1ccccc1[C@H](Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCOCC1", + "Cc1cc(=O)oc2cc(NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OCc3ccccc3)ccc12", + "Cc1cc(N(C)C)ccc1-c1nc2ccc(-c3nc4ccc(N5CCN(C)CC5)cc4[nH]3)cc2[nH]1", + "COc1cc(C(=O)N(CCCc2ccccc2)Cc2ccc(CC(=O)O)cc2)cc(OC)c1C", + "CC(C)C[C@H](NC(=O)c1cc2ccccc2s1)C(=O)N1CCN(C(=O)[C@H](CO)NS(=O)(=O)c2ccc(Cl)cc2Cl)CC1", + "CCS(=O)(=O)c1cccc(-c2cc(C(=O)NC3CCN(C)CC3)c(C)c3[nH]c4ncc(C)cc4c23)c1", + "COc1ccc2cc(C(=O)N3CCC(CC(=O)NCCc4c[nH]c5ccc(OC)cc45)CC3)[nH]c2c1", + "COc1ccc(-c2coc3cc(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O)cc(O)c3c2=O)cc1", + "COc1ccc(-c2cc(=O)c3c(O)cc(O)c(C4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)c3o2)cc1", + "COc1cc2oc(-c3ccc(O)cc3)cc(=O)c2c(O)c1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O", + "COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1O", + "COc1cc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)cc3o2)ccc1O", + "COc1ccc(-c2oc3cc(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1", + "COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)cc3o2)cc1O", + "COc1ccc(-c2coc3cc(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c(O)c3c2=O)cc1", + "COc1cc(O)c2c(=O)c(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(-c3ccc(O)c(O)c3)oc2c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O", + "C/C=C/C=C/C1=C2C(=O)C3(C)C4C(C(=O)CC(O)/C=C/C)=C(O1)C1(C)C2C2(C)OC1(O)C4(C)OC23O", + "CCCS(=O)(=O)Nc1ccc(F)c(-n2cc(-c3cncnc3)c3nc(N(C)C4CCN(CC)CC4)ccc32)c1F", + "CCCCN1C(=O)c2ccccc2C(C(=O)NCCc2c[nH]c3ccccc23)C12CCCC2", + "CC(C)(C)c1ccc(S(=O)(=O)NCc2ccc(C(=O)N3CCN(c4ccccc4)CC3)cc2)cc1", + "CC1Cc2ccccc2N1C1CCN(C(=O)C2CCCN(C(=O)c3ccc4[nH]ncc4c3)C2)CC1", + "Cc1cc(C(=O)N2Cc3cnn(C)c3Nc3ccccc32)ccc1CNC(=O)N1CCC[C@H]1C(=S)N(C)C", + "C=CC(=O)Nc1ccc(C(=O)Nc2n[nH]c3c2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)C3(C)C)cc1", + "Cc1cc(=O)oc2cc(NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)CNC(=O)OCc3ccccc3)ccc12", + "CCOc1cc(CN2CC3(CC(N4CCC(C(=O)O)CC4)=NO3)C2)cc(OCC)c1-c1ccc(F)cc1", + "C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1C[C@@H]1N[C@H](C(=O)O)Cc2c1[nH]c1ccccc21", + "CC(C)c1ccc(NC(=O)CN2C(=O)C3CCCCN3c3ccc(C(=O)N4CCOCC4)cc32)cc1", + "COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](COC(=O)/C=C/c3cc(OC)c(O)c(OC)c3)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2C(CO)=CC[C@H]12", + "COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1", + "O=C(/C=C/c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1)OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1", + "COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)cc3O2)cc1O", + "COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1O", + "COc1ccc(C2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1O", + "O=C(/C=C/c1ccc(O)c(O)c1)O[C@H]1[C@H](O)[C@@H](O)[C@H](OCCc2ccc(O)c(O)c2)O[C@@H]1CO[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O", + "COc1cc(C2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)cc3O2)ccc1O", + "C/C=C/C=C/C(O)=C1C(=O)[C@]2(C)C3C(C(=O)CC/C=C/C)=C(O)C4(C)C1[C@]1(C)O[C@@]4(O)[C@@]3(C)O[C@@]12O", + "C/C=C/C=C/C(O)=C1/C(=O)[C@]2(C)C(=O)[C@@](C)(O)[C@H]1[C@H]([C@@]1(C)OC(=O)C(C)=C1O)[C@H]2C(=O)CC/C=C/C", + "COc1ccc(C(=O)N(C2CCCC2)C2(C(=O)NCc3ccccc3)CCN(C(C)=O)CC2)cc1", + "CC1=C\\[C@@H](O)CC(=O)Cc2nc(co2)C(=O)N2CCC=C2C(=O)O[C@H](C(C)C)[C@H](C)/C=C/C(=O)NC\\C=C\\1", + "CC(C)=CCCC1(C)Oc2cc3c(c4c2C2C(O4)C(C)(O)CCC21)CN(C(CCC(=O)O)C(=O)O)C3=O", + "C[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc3c(NO)c4ccc(S(=O)(=O)N5C[C@H](C)C[C@H](C)C5)cc4c(N=O)c3c2)C1", + "C=C1CC[C@@H]2[C@](C)(COC(=O)CCC(=O)O)[C@H](OC(=O)CCC(=O)O)CC[C@@]2(C)[C@@H]1/C=C/C1=CCOC1=O", + "COc1cc([C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc(OC)c1O", + "COc1cc([C@@H]2OC[C@@H]3[C@H]2CO[C@H]3c2cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc(OC)c1O", + "C[C@@]1(C(=O)O)CC[C@]2(C)CC[C@]3(C)C4=CC(=O)c5cc(O)c(O)cc5[C@]4(C)CC[C@@]3(C)[C@@H]2C1", + "CCC(C)(Oc1ccc(C2(c3ccc(OC(C)(CC)C(=O)O)cc3)CCCCC2)cc1)C(=O)O", + "COC(=O)[C@]12C(=O)C(C)=C(O)[C@@]1(C)C(C)=CC1[C@@]34CC[C@@H](OC(C)=O)C(C)(C)C3[C@H](C[C@]12C)OC4=O", + "CC(=O)[C@]1(O)CC[C@@]2(O)[C@]1(C)[C@H](OC(=O)c1ccc(O)cc1)C[C@@H]1[C@@]3(C)CC[C@H](O)CC3=CC[C@]12O", + "C[C@H]1CN(Cc2c(Cl)cccc2C(F)(F)F)C[C@@]1(CC(=O)O)C(=O)NC1CCN(CC2=CCCCC2)CC1", + "CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@@]21C", + "COc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCC(C(C)(C)O)CC4)cc(F)cc23)cc1NS(C)(=O)=O", + "CCOCCn1c(C2CCN(CCc3ccc(C(C)(C)C(=O)O)cc3)CC2)nc2ccccc21", + "O=C(Nc1ncc(SCCN2CCCC2)s1)[C@]1(c2ccc(S(=O)(=O)C3CC3)cc2)C[C@H]1C1CCCCC1", + "O=C(CCCCCCC(=O)Nc1ccc(CN[C@H](C(=O)OC2CCCC2)c2ccccc2)cc1)NO", + "CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O", + "CC(C)=CCC/C(C)=C/CC/C(C)=C/Cc1c(O)cc2c(c1O)CN(C(CCC(=O)O)C(=O)O)C2=O", + "C[C@@H]1CCC2C(C)(C)[C@H](O)CC[C@]2(C)[C@@]12Cc1c(O)cc3c(c1O2)CN([C@@H](CCC(=O)O)C(=O)O)C3=O", + "CC1CCC2C(C)(C)[C@H](O)CC[C@]2(C)C12Cc1c(O)cc3c(c1O2)CN(C(CCC(=O)O)C(=O)O)C3=O", + "CC1CCC2C(C)(C)[C@@H](O)CC[C@]2(C)C12Cc1c(O)cc3c(c1O2)CN(C(CCC(=O)O)C(=O)O)C3=O", + "CC(C)=CCC/C(C)=C/CCC1(C)Oc2c(c(O)cc3c2CN(C(CCC(=O)O)C(=O)O)C3=O)CC1O", + "CC1CCC2C(C)(C)C(O)CCC2(C)C12Cc1c(O)cc3c(c1O2)CN(C(CCC(N)=O)C(=O)O)C3=O", + "CCCC[C@]1(CC)CS(=O)(=O)c2cc(CNC(CC(=O)O)CC(=O)O)c(OC)cc2[C@@H](c2ccccc2)N1", + "C[C@@H]1CN(C(=O)Nc2ccc(-c3nc(N4CCOCC4)c4cnn(CCCCCCC(=O)NO)c4n3)cc2)CCO1", + "COC(=O)[C@@]12C(=O)C(C)C(=O)[C@]1(C)C(C)=C[C@H]1[C@]3(C=O)CC[C@H](OC(C)=O)C(C)(C)[C@H]3CC[C@@]12C", + "C/C(=C\\Cc1c(O)c(Cl)c(C)c(C=O)c1O)[C@@H](C[C@@]1(C)[C@H](C)CCC(=O)[C@@H]1C)OC(=O)CC(C)C", + "Cc1cc2nc(NCCCO)n(CC(=O)c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c2cc1C", + "CC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@H]1Cc2ccc(O)cc2CN1", + "CC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@@H]1C(=O)N1C[C@@H](O)C[C@@H]1C(=O)NCC(=O)N[C@H](C)C(=O)NCC(N)=O", + "CC(C)[C@@H](C(=O)O)N1Cc2c(cc(O)c3c2O[C@]2(C3)[C@H](C)CCC3C(C)(C)[C@H](O)[C@H](O)C[C@@]32C)C1=O", + "CC(C)CC(c1c(O)c(C=O)c(O)c(C=O)c1O)C1(C)CCC2C1C1C(CCC2(C)O)C1(C)C", + "CC(C)N(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@H]1O[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1O", + "COC1CC/C=C(\\C)C(=O)Nc2cc(O)cc(c2)CC(C)CC(OC)C(O)C(C)/C=C(\\C)C1OC(N)=O", + "NCCCN(CCCCNCCCNC(=O)CCc1ccc(O)c(O)c1)C(=O)CCc1ccc(O)c(O)c1", + "O=C(CCc1ccc(O)c(O)c1)NCCCNCCCCNCCCNC(=O)CCc1ccc(O)c(O)c1", + "CC(C)CC(c1c(O)c(C=O)c(O)c(C=O)c1O)C1CCC(C)(O)C2CC(C(C)(C)O)CCC12C", + "CC(=O)[C@]1(O)CC[C@@]2(O)[C@]1(C)[C@H](OC(=O)/C=C(\\C)C(C)C)C[C@@H]1[C@@]3(C)CC[C@H](O)CC3=CC[C@]12O", + "CC(C)[C@H](NC(=O)c1ccncc1C(=O)NC1CCCCCCC1)C(=O)NC1CCCCCCC1", + "CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](C)C[C@@H](C)C(=O)/C=C/[C@]1(C)O", + "C=C1NC(=O)C(C(C)O)NC(=O)C(C(C)C)NC(=O)C(C)C(O)C(C)C(CCCCCCCCC)OC1=O", + "CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CO)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(N)=O)C(C)C", + "O=C(O)c1cccc(CN2C(=O)/C(=C(\\c3ccccc3)c3ccc(Cl)cc3)c3ccccc32)c1", + "O=C(c1ccccc1)c1ccc2nc(NC(=O)c3csc(C4CCN(c5ncnc6ccsc56)CC4)n3)[nH]c2c1", + "Cc1c(CC(=O)N[C@H](Cc2ccccc2)C(=O)O)c(=O)oc2cc3occ(-c4ccccc4)c3cc12", + "CS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1", + "Cc1ccc(CN(Cc2ccc(-c3ccccc3S(=O)(=O)NC#N)cc2)C(=O)c2ccccc2Cl)cc1", + "CN(C)Cc1ccc(-c2cnn3c(-c4cccc(NC(=O)c5cccc(C(F)(F)F)c5)c4)ccnc23)cc1", + "CC(C)CC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cccc(F)c6)cncc5[nH]4)c3c2)c1", + "CC(Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O", + "C=CC(=O)Nc1cc(-n2c(=O)ccc3cnc4ccc(-c5ccc(NS(C)(=O)=O)cc5)cc4c32)ccc1C", + "Cc1ccccc1C(=O)N1CCc2cc(-c3nc(NC(=O)Cc4ccc5c(c4)OCO5)sc3C)ccc21", + "CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1", + "O=C(O)CCSC(SCCc1ccccc1)c1ccc(/C=C/c2ccnc3cc(Cl)ccc23)cc1", + "O=C(Nc1nccs1)C(c1cc(F)ccc1O)N1Cc2ccc(-c3ccc(N4CCNCC4)cc3)cc2C1=O", + "COc1cc(S(C)(=O)=O)ccc1Nc1nc2ccc(-c3ccc(NC(=O)[C@H](C)c4ccc(F)cc4)cc3)cn2n1", + "Cc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1", + "COc1ncc(-c2ccc3nccc(C#CCN4CCN(S(C)(=O)=O)CC4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F", + "Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12", + "Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2ccnn2c1", + "Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2[nH]ncc2c1", + "CN(CC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)O)cc1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F", + "CN(CC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)O)c(O)c1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F", + "Cc1cc(Nc2ncnc3ccc(-c4ccc(CNCCS(C)(=O)=O)o4)cc23)ccc1Oc1ccn2ncnc2c1", + "CC(C)OC(=O)[C@@H](Cc1ccccc1)NC(=O)COc1ccc2c(-c3ccccc3)cc(=O)oc2c1", + "CCc1nc2ccc(Cl)cn2c1C(=O)NCc1ccc(N2CCC(c3ccc(OC(F)(F)F)cc3)CC2)cc1", + "C=CC(=O)Nc1cccc(-c2cccc3cnc(Nc4ccc(N5CCN(CCO)CC5)c(F)c4F)nc23)c1", + "CCNC(=O)C#Cc1ccc2c(C(=Nc3ccc(CN(C)C)cc3)c3ccccc3)c(O)[nH]c2c1", + "COc1ccc(C(CNC(=O)CCC2NC(=O)c3ccccc3NC2=O)c2c[nH]c3ccccc23)cc1", + "COc1cccc(C(C2C(=O)N(c3ccccc3)N=C2C)C2C(=O)N(c3ccccc3)N=C2C)c1OC", + "C=CC(=O)Nc1cc2c(Nc3ccc(OCc4ccccn4)c(Cl)c3)ncnc2cc1OCCN1CCOCC1", + "Cc1ncc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cccnc2)n1", + "C[C@H](NP(=O)(OC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@@H]1O)Oc1cccc2ccccc12)C(=O)OCc1ccccc1", + "Cc1cc(NC(=O)c2cccc(NC(=O)/C=C/CN(C)C)c2)ccc1Nc1nccc(-c2cccnc2)n1", + "Cc1c(Cl)cccc1S(=O)(=O)Nc1nc(NCCc2ccccc2)nc2c1CN(Cc1ccccc1)CC2", + "Cc1ncccc1NC(=O)c1ccc2c(c1)CC[C@@H]1C[C@@](OP(=O)(O)O)(C(F)(F)F)CC[C@@]21Cc1ccccc1", + "CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(Oc4ccnc5[nH]ccc45)c3)cc2C(F)(F)F)CC1", + "CN1CCN(c2ccc3nc(-c4ccc5nc(-c6cccc(OCCCC(=O)O)c6)[nH]c5c4)[nH]c3c2)CC1", + "CCCc1nc(C(C)(C)O)c(C(=O)OCc2oc(=O)oc2C)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1", + "CCn1c(-c2nonc2N)nc2cnc(Oc3cccc(NC(=O)c4ccc(OCCN5CCOCC5)cc4)c3)cc21", + "COc1cc(CC2COC(c3ccc(O)c(OC)c3)C2COC(=O)/C=C/c2ccc(O)cc2)ccc1O", + "COc1cc(F)cc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3ccc(-c4nc(NC5CCOCC5)ncc4Cl)cc3C2=O)c1", + "O=C(NCC(=O)N1CC[C@H](NC2CCC(O)(c3ccc(-c4ncccn4)cn3)CC2)C1)c1cccc(C(F)(F)F)c1", + "CN1CCN(Cc2ccc(NC(=O)Cc3ccc(Oc4cc(NC(=O)C5CC5)ncn4)cc3)cc2C(F)(F)F)CC1", + "COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)ncnc2cc1OCCCN1CCOCC1", + "CS(=O)(=O)c1cccc(NC(=O)N(Cc2ccc(C(=O)Nc3nn[nH]n3)cc2)c2ccc(C3CCCCC3)cc2)c1", + "CCCCCCO[C@@H](C)c1cccc(-c2csc(NC(=O)c3cc(Cl)c(/C=C(\\C)C(=O)O)c(Cl)c3)n2)c1OC", + "CN1CCN(c2ccc(-c3cccc(CN4CCOCC4)c3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)CC1", + "Cc1cc(N2C(=O)NC(=O)C2(C)C)cc(C)c1CCS(=O)(=O)N1CCC2(CC1)N=C(c1ccc(OC(F)(F)F)cc1)NC2=O", + "CCS(=O)(=O)Nc1ccc2[nH]c(O)c(C(=Nc3ccc(CN4CCCCC4)cc3)c3ccccc3)c2c1", + "CCNC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2c(-c3ccccc3)nc(OC)c2C=O)cc1", + "CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCOCC5)ccc34)cc2)no1", + "COc1cc(C)c2c(=O)cc(C[C@@H](C)O)oc2c1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC(=O)/C=C/c1ccc(O)cc1", + "CC(=O)O[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2c(-c3ccc(O)cc3)oc3cc(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)cc(O)c3c2=O)O[C@H]1C", + "CC(=O)O[C@@H]1[C@@H](O)[C@H](C)O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)cc(O)c3c2=O)[C@@H]1O", + "Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(COc2ccc3c(c2)OC[C@H]3CC(=O)O)c1", + "CC(C)(C)c1cc(-c2cc(-c3ccc(C(=O)O)cc3)ccc2OCCO)ccc1N1CCCC1", + "COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OP(=O)(O)O", + "CC(C)(C)C[C@@H]1N[C@@H](C(=O)NC2CCC(O)CC2)[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12", + "CC(C)(C)C[C@H]1N[C@@H](C(=O)NC2CCC(O)CC2)[C@H](c2cccc(Cl)c2F)[C@@]12C(=O)Nc1cc(Cl)ccc12", + "O=C(Nc1nc(-c2cc(Cl)cs2)c(N2CCN(C3CCCCC3)CC2)s1)c1cnc(N2CCC(C(=O)O)CC2)c(Cl)c1", + "COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(-c2c[nH]c3ccccc23)n1", + "CCO[C@H]1CN(C2CCC(O)(c3ccc4c(c3)OCO4)CC2)C[C@@H]1NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1", + "CC(C)(C)OC(=O)[C@H](CCc1ccccc1)NC(=O)c1ccc(N)c(CCc2ccc(O)cc2)c1", + "COc1cc(O)c2c(=O)c(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(-c3ccc(OC)c(O)c3)oc2c1", + "COc1cc(-c2oc3cc(O)c(OC)c(O)c3c(=O)c2O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)ccc1O", + "COc1cc(-c2oc3c(OC)c(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O", + "CCc1cc(/C(C)=N/OCc2ccc(C3CCCCC3)c(C(F)(F)F)c2)ccc1CN1CC(C(=O)O)C1", + "CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)NCC1CC(=O)N(Cc2ccccc2)C1)OCC3", + "Cc1ccc(NC(=O)Nc2cc(-c3ccccc3-c3nn[nH]n3)ccc2N(CC(C)C)CC(C)C)cc1", + "CC(C)(C)C1CCC(N(Cc2ccc(C(=O)NCCC(=O)O)cc2)C(=O)Nc2ccc(OC(F)(F)F)cc2)CC1", + "CC(C)(C)C(=O)CN1C(=O)[C@H](NC(=O)Nc2cccc(C(=O)O)c2)CN(C2CCCCC2)c2ccccc21", + "C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OCCc3ccc(O)c(O)c3)[C@H](O)[C@@H](OC(=O)/C=C/c3ccc(O)c(O)c3)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O", + "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](COC(=O)/C=C/c3ccc(O)c(O)c3)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O", + "C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OCCc3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O", + "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O", + "C[C@@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](COC(=O)/C=C/c3ccc(O)c(O)c3)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O", + "C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OCCc3ccc(O)c(O)c3)[C@H](OC(=O)/C=C/c3ccc(O)c(O)c3)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O", + "COc1cc(/C=C/C(=O)OCc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O", + "COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1OC", + "O=C(/C=C/c1ccc(O)c(O)c1)O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](OCCc2ccc(O)c(O)c2)O[C@@H]1CO", + "O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1[C@@H](O)[C@H](OCCc2ccc(O)c(O)c2)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O", + "O=C(/C=C/c1ccc(O)c(O)c1)OC[C@H]1O[C@@H](OCCc2ccc(O)c(O)c2)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O", + "O=C(/C=C/c1ccc(O)c(O)c1)O[C@H]1[C@H](O)[C@@H](O)[C@H](OCCc2ccc(O)c(O)c2)O[C@@H]1CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O", + "CCc1cc(CC[C@]2(C3CCCC3)CC(O)=C(Cc3nc4nc(C)cc(C)n4n3)C(=O)O2)cc(CC)n1", + "CC(=O)N1CCc2ccc(O)c(OC3OC(COC4OCC(O)(CO)C4O)C(O)C(O)C3O)c2C1Cc1ccc(O)cc1", + "O=C1COc2c(CCNCCN(C(=O)CCNCCc3ccc(Cl)c(Cl)c3)C3CCCCC3)ccc(O)c2N1", + "COCC(=O)O[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2[C@@H]1C(C)C", + "CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1", + "CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)O)CC[C@]3(C)CC[C@]12C", + "COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1", + "CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O", + "CN(C)c1cc(CNCC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O", + "CC1CCC2(C)C(C(=O)O)=CCCC2C1(C)CCC(CCO)COC(=O)/C=C/c1ccc(O)c(O)c1", + "C=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)[C@@H](C)[C@@H]1CC3)C(C)C(=O)O", + "CC(C)C1CCC(CO)=CC1/C=C(\\CO)C(=O)OCC1(O)CCC(C(C)C)C2C=C(C(=O)O)COC(=O)C21", + "Cc1cc(=O)oc2cc(NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)ccc12", + "CC(C)c1cc(C(C)C)c(CC(=O)NS(=O)(=O)Oc2c(C(C)C)cccc2C(C)C)c(C(C)C)c1", + "COc1cc2c(NC3CCN(C(C)C)CC3)nc(N3CCC(F)(F)CC3)nc2cc1OCCCN1CCCC1", + "CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(OC)c2)nc1NC1CCOCC1", + "CC1(C)CC[C@]2(C(=O)O)CCC3=C(CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O)[C@@](C)(C(=O)O)[C@@H]5CC[C@@]34C)[C@@H]2C1", + "CC(C)(Sc1ccc(CCN(CCCCC2CCCCC2)C(=O)NC2CCCCC2)cc1)C(=O)O", + "C=CC(C)(CC/C=C(\\C)C(=O)OC)OC1OC(COC(=O)CC(C)(O)CC(=O)O)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O", + "CCC(C)C1NC(=O)C2CCCN2C(=O)C(CC(O)CO)OC(=O)CCNC(=O)C(C)N(C)C(=O)C(C(C)C)N(C)C1=O", + "CCC(C)/C=C/C=C/CC(C)CC(C)/C=C/C=C/C(O)C(CO)C(=O)NC(CCCCN=C(N)N)C(=O)O", + "Cc1c(C)c2c(c(C)c1OP(=O)(O)O)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2", + "CC(C)CCCCC(CC(=O)NC(CO)C(=O)O)OC(=O)CC(CCC(C)C)OC(=O)CC(O)CCC(C)C", + "CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CO)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(N)=O", + "O=C(O)C(Cl)Cl", + "O=C(O)CP(=O)(O)O", + "O=S(=O)(O)CCS", + "O=S(=O)(O)CCO", + "NCCS(=O)(=O)O", + "NCCP(=O)(O)O", + "Cc1cc(=O)c2c(O)c3c(O)cc(O)c4c5c(O)cc(O)c6c(O)c7c(=O)cc(C)c8c1c2c(c34)c(c65)c78", + "Cc1cc(O)c2c(=O)c3c(O)cc(O)c4c5c(O)cc(O)c6c(=O)c7c(O)cc(C)c8c1c2c(c34)c(c78)c65", + "O=c1c(-c2c(O)cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12", + "O=C1c2c(O)cc(O)cc2O[C@H](c2ccc(O)c(O)c2)[C@H]1c1c(O)cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc12", + "Cc1ccc(C(=O)Nc2ccc(Oc3cc4cnn(C)c4cc3-c3cn[nH]c3)c(F)c2)c(=O)n1-c1ccc(F)cc1", + "FC(F)(F)Oc1ccc2nc(-c3ccc(OCCOCCOc4ccc(-c5nc6ccc(OC(F)(F)F)cc6[nH]5)nc4)cn3)[nH]c2c1", + "O=C1C[C@H](c2ccc(O)cc2)Oc2c1c(O)cc(O)c2[C@@H]1C(=O)c2c(O)cc(O)cc2O[C@H]1c1ccc(O)cc1", + "O=C1c2c(O)cc(O)cc2OC(c2ccc(O)cc2)C1C1C(=O)c2c(O)cc(O)cc2OC1c1ccc(O)cc1", + "O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O)c(-c3c(O)cc(O)c4c3O[C@H](c3ccc(O)cc3)CC4=O)c(O)c21", + "O=c1cc(-c2ccc(O)cc2)oc2cc(Oc3cc(O)c4c(c3O)O[C@H](c3ccc(O)cc3)[C@@H](O)C4)cc(O)c12", + "O=C(c1c(O)cc(O)cc1O)C(c1coc2cc(O)cc(O)c2c1=O)C(c1ccc(O)cc1)c1ccc(O)cc1", + "O=C1c2c(O)cc(O)cc2O[C@H](c2ccc(O)cc2)[C@@H]1[C@@H]1C(=O)c2c(O)cc(O)cc2O[C@H]1c1ccc(O)cc1", + "O=C1c2c(O)cc(O)cc2O[C@@H](c2ccc(O)cc2)[C@H]1[C@@H]1C(=O)c2c(O)cc(O)cc2O[C@@H]1c1ccc(O)cc1", + "O=C1CC(c2ccc(O)cc2)Oc2c1c(O)cc(O)c2C1C(=O)c2c(O)cc(O)cc2OC1c1ccc(O)c(O)c1", + "O=C1c2c(O)cc(O)cc2OC12c1c(cc(O)c3c1OC(c1ccc(O)cc1)C(O)C3)OC2(O)c1ccc(O)cc1", + "O=C1Oc2cc(O)c3c(c2C12c1c(O)cc(O)cc1OC2c1ccc(O)c(O)c1)OC(c1ccc(O)c(O)c1)C(O)C3", + "CCOc1nc2cccc(C(=O)OCc3oc(=O)oc3C)c2n1Cc1ccc(-c2ccccc2-c2nc(=O)o[nH]2)cc1", + "O=C1c2c(O)cc(O)cc2OC(c2ccc(O)cc2)C1c1c(O)cc(O)c2c1OC(c1ccc(O)cc1)C(O)C2", + "Oc1cc(O)c2c(c1)O[C@@]1(c3ccc(O)c(O)c3)Oc3cc(O)c4c(c3[C@@H]2[C@H]1O)O[C@H](c1ccc(O)c(O)c1)[C@H](O)C4", + "Oc1cc(O)c2c(c1)O[C@@]1(c3ccc(O)c(O)c3)Oc3cc(O)c4c(c3[C@@H]2[C@H]1O)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C4", + "Oc1cc(O)c2c(c1)OC1(c3ccc(O)c(O)c3)Oc3cc(O)c4c(c3C2C1O)OC(c1ccc(O)c(O)c1)C(O)C4", + "Cc1onc(-c2c(Cl)cccc2Cl)c1CNc1cccc(C(=O)c2cn(CCCC(=O)O)c3ccccc23)c1", + "CCOc1cn(-c2ccc(F)cc2C)nc1C(=O)Nc1ccc(Oc2ccnc3cc(OC)c(OC)cc23)c(F)c1", + "NS(=O)(=O)c1ccc(Cc2c(-c3cccc(-c4ccccc4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1", + "Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)[C@H]2c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2", + "O=C(/C=C/c1ccc(O)cc1)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1c1c(O)cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc12", + "Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)[C@@H]2c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2", + "Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)[C@H]2c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2", + "O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@@H]1O", + "O=C(/C=C/c1ccc(O)cc1)OCC1OC(Oc2ccc3c(=O)cc(-c4ccc(O)c(O)c4)oc3c2O)C(O)C(O)C1O", + "O=C(/C=C/c1ccc(O)cc1)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1c1c(O)cc(O)c2c(=O)cc(-c3ccc(O)c(O)c3)oc12", + "C[C@@H](C1CCCCC1)n1c(-c2cc3c(cc2Br)OCO3)nc2cc(C(=O)Nc3ccc(C#N)cc3)ccc21", + "CC#C/C(=N\\OC[C@H]1COCCN1)c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1", + "C=C(Oc1cc(C(=O)OCC2OC(n3ccc(=O)[nH]c3=O)C(OC(C)=O)C2OC(=O)c2c(C)cc(O)cc2OC)ccc1O)C(=O)O", + "CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CC(=O)NS(=O)(=O)c3ccccc3)cc1)C2", + "CN1C(=O)[C@@]23C[C@]4([C@]56C[C@@]78SS[C@@](CO)(C(=O)N7[C@H]5Nc5ccccc56)N(C)C8=O)c5ccccc5N[C@@H]4N2C(=O)[C@]1(CO)SS3", + "CCCCc1nc2cc(-c3cccnc3)c(C)nc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1", + "O=C(/C=C/c1ccc(O)cc1)O[C@@H]1[C@@H](O)[C@H](Oc2cc(O)c3c(c2)OC(c2ccc(O)cc2)CC3=O)O[C@H](CO)[C@H]1O", + "O=C1C=CC(O)(/C=C/C(=O)OC[C@H]2O[C@@H](Oc3ccc(O)cc3)[C@H](O)[C@@H](OC(=O)/C=C/C3(O)C=CC(=O)C=C3)[C@@H]2O)C=C1", + "CCc1ccc(C(=O)Nc2cc(CN3CCN(C)CC3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2ccnn2c1", + "CC(=O)Nc1cc(Oc2ccc3c(C(=O)Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)cccc3c2)ncn1", + "CN(C)C(=O)/C=C/CNCCOc1ccc(/C(=C(/CC(F)(F)F)c2ccccc2)c2ccc3n[nH]c(F)c3c2)cn1", + "CN(CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1)c1ccccn1", + "O=C(COc1ccc2ccccc2c1)NC1CCCCC1NC(=O)COc1ccc2ccccc2c1", + "Cc1c(OCc2cccc(-c3ccc(C(=O)O)cc3)c2)cc2c(c1C)C(=O)C(C1CCCC1)C2", + "Cc1cc2c(C(C)C)c(O)c(O)c(C=O)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=O)c2c1O", + "CCN1CCN(Cc2ccc(C(=O)Nc3ccc(C)c(Oc4ccc5c(c4)CC(=O)N5)c3)cc2C(F)(F)F)CC1", + "Cc1ccc(NC(=O)c2ccc(CN3CC[C@H](N(C)C)C3)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cncnc2)n1", + "Cc1nc(Nc2ncc(C(=O)Nc3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3C)s2)cc(N2CCN(CCO)CC2)n1", + "Cc1ccccc1C(C(=O)NC1CCCCC1)N(C(=O)Cn1cnc2ccccc21)c1cccc(F)c1", + "COc1c(C)cc(NC(=O)c2nn(Cc3ccc(F)cc3)c3c2CN(C(=O)c2ccc[nH]2)C[C@]3(C)C(N)=O)cc1C", + "COc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)Oc3cc(C)c(C(=O)NC(C)C(=O)O)c(O)c3)c(OC)c2)c(OC)c1", + "C[C@@]12C[C@@]3(O)O[C@@H](O1)[C@]1(COC(=O)c4ccccc4)[C@H]3C[C@@]12O[C@@H]1O[C@H](COC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O", + "C=CC(=O)N1CCC[C@@H](n2nc(-c3cccc(C(=O)Nc4ccc(C(C)C)c(C)c4)c3)c3c(N)ncnc32)C1", + "C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O", + "Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCN3CCCCCC3)cc2)c2ccc(O)cc12", + "CCc1cc2c(cc1N1CCC(N3CCOCC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O", + "COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](COC(C)=O)[C@@H](O)[C@@H](O)[C@H]4O)c(O)c3o2)cc1", + "COC(=O)C1(Cc2ccc(O)c(CC=C(C)C)c2)OC(=O)C(OC)=C1c1cc(O)c(O)c(CC=C(C)C)c1", + "COC(=O)C1(Cc2ccc(O)c(CC=C(C)C)c2)OC(=O)C(OC)=C1c1ccc(O)c(O)c1CC=C(C)C", + "COC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)C12CC3CC(CC(C3)C1)C2", + "COc1cc(C2Oc3c(OC)cc(/C=C/C(=O)OC[C@H]4O[C@@H](OC(C)(C)C(=O)O)[C@H](O)[C@@H](O)[C@@H]4O)cc3C2CO)ccc1O", + "COc1cc(/C=C/C(=O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@]2(CO)O[C@H]2O[C@H](COC(=O)c3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O", + "CC(C)(C)NS(=O)(=O)c1cccc2c(NC(=O)[C@H](Cc3ccccc3)NC(=O)C3CCCCC3)cccc12", + "CNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(c2OC)CCC[C@H](N2CCN(CCO)CC2)C3)ncc1Cl", + "CC(C)[C@H]1c2ccc(F)cc2CC[C@@]1(CCN(C)CCCc1nc2ccccc2[nH]1)OC(=O)C1CC1", + "CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccc(N3CCN(C)CC3)nc2)nc2c1cnn2C(C)C", + "C[C@@H]1O[C@@H](O[C@H]2[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)[C@H](OC(=O)/C=C/c2ccc(O)cc2)[C@H](O)[C@H]1O", + "C[C@@H]1O[C@@H](O[C@H]2[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)[C@H](O)[C@H](O)[C@H]1OC(=O)/C=C/c1ccc(O)cc1", + "C[C@@H]1O[C@@H](O[C@H]2[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)[C@H](O)[C@H](OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H]1O", + "C[C@@H]1O[C@@H](O[C@H]2[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)[C@H](OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H]1O", + "C=C(C(=O)O)[C@@H]1CC[C@@]2(C)C=CC(=O)[C@@H](CCC3(O)C(=O)C=C[C@]4(C)CC[C@@H](C(=C)C(=O)O)C[C@@H]34)[C@@H]2C1", + "CC(=CC(=O)CC(C)C(=O)O)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O", + "CC(CC(=O)CC(C)C1CC(=O)C2(C)C3=C(C(=O)C(O)C12C)C1(C)CCC(=O)C(C)(C)C1CC3=O)C(=O)O", + "CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)NCCc1ccc(O)c(O)c1", + "CCc1c(O)cc(O)c(C(=O)c2ccc(OCCN3CCOCC3)c(OC)c2)c1CC(=O)N(CCOC)CCOC", + "CC(C)N(C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C1CC(CCc2nc3ccc(C(C)(C)C)cc3[nH]2)C1", + "CC(CC(=O)C[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O", + "C/C(=C\\C(=O)CC(C)C(=O)O)[C@H]1C[C@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)C1C[C@@H]3O", + "CC(=CC(=O)CC(C)C(=O)O)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3O", + "CC(CC(=O)C[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3=O)C(=O)O", + "CC(=O)O[C@H]1C[C@@H](OC(C)=O)C(C)(C)C2C[C@@H](O)[C@]3(C)C(CC[C@@]4(C)[C@H](C5=CC(=O)OC5O)C[C@H]5O[C@]543)[C@]21C", + "C/C(=C\\CCC(C(=O)O)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(=O)C(C)(C)C1CC3)C(=O)O", + "C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C(=O)O)[C@H](CCC4[C@@]5(C)CCC(=O)C(C)(C)C5CC[C@]43C)C12", + "C=C(C)[C@@H]1CC=C2C(=CC[C@]3(C)[C@@H]([C@@H](CCC=C(C)C)C(=O)O)[C@H](O)C[C@@]23C)[C@@]1(C)CCC(=O)O", + "CC(CC(=O)C[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O", + "CC(CC(=O)C[C@](C)(O)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O", + "CC1(C)CC[C@]2(C(=O)O)CCC3=C([C@@H](CCl)C[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O)[C@@](C)(C(=O)O)[C@@H]5CC[C@@]34C)[C@@H]2C1", + "CCC(=O)O[C@@H](O[P@](=O)(CCCCc1ccccc1)CC(=O)N1C[C@H](C2CCCCC2)C[C@H]1C(=O)O)C(C)C", + "C=C(C)[C@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(CCC4[C@@]5(C)CCC(=O)C(C)(C)C5CC[C@]43C)C12", + "C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CCC4[C@@]5(C)CCC(=O)C(C)(C)C5C(O)C[C@]43C)C12", + "C/C(=C\\CC[C@H](CO)[C@@H]1CC[C@]2(C)C3=C(CC[C@@]12C)[C@@]1(C)CCC(=O)C(C)(C)C1CC3)C(=O)O", + "C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)C2[C@]1(C)O", + "CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C(=O)O)C5CCC43C)C2C1(C)O", + "CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O)[C@@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@@H]2C1", + "C[C@H](CC(=O)C[C@@H](C)[C@H]1C[C@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O", + "CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(N)=O", + "CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)[C@@H](C)O", + "CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1", + "CC1(C)CC[C@]2(C(=O)O)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1", + "C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@H]12", + "C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5CC[C@]43C)C2[C@H]1C", + "CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)C5CC[C@]43C)[C@@H]2[C@@H]1O", + "C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5C(O)C[C@]43C)[C@@H]2[C@]1(C)O", + "CC1(C)CC[C@]2(C(=O)O)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1", + "CC(C)(O)CCC(=O)[C@](C)(O)C1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)[C@@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C", + "CC1(C)CC[C@]2(C(=O)O)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O)C(CO)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1", + "CCC(C)C1NC(=O)C2CCCN2C(=O)C(CC(C)C(=O)O)OC(=O)CCNC(=O)C(C)N(C)C(=O)C(C(C)C)N(C)C1=O", + "CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O", + "O=C[C@H](O)[C@@H](O)[C@H](O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO", + "OC[C@H]1O[C@@](CO)(OC[C@@]2(OC[C@@]3(OC[C@@]4(O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)O[C@H](CO)[C@@H](O)[C@@H]4O)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O", + "COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC", + "CCCCCC(O)CC(O)CC(=O)OC(CCCCC)CC(O)CC(=O)OC(CC(=O)O)CC(O)CCCCC", + "CC(O)C(CCCCCCCCCCCCCCCCC(O)C(C)NCC(=O)O)OC1OC(CO)C(O)C(O)C1O", + "COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1Oc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1", + "COc1cc(O)c2c(=O)c(-c3c(O)cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc34)c(-c3ccc(O)cc3)oc2c1", + "COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1-c1c(O)cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc12", + "Cc1nc2ccc(-c3c(Nc4ccccn4)[nH]c4c(-c5ccccc5)c(-c5ccccc5)nn4c3=O)cc2s1", + "O=C(N[C@H]1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](Cc2ccc(Cl)cc2)C1)c1ccnc2ccccc12", + "CC(C)Oc1ccc(-c2nn([C@@H](C)c3oc4ccc(F)cc4c(=O)c3-c3cccc(F)c3)c3ncnc(N)c23)cc1F", + "COc1ccc(C2Oc3cc(O)cc(O)c3C(=O)C2C2C(=O)c3c(O)cc(O)cc3OC2c2ccc(O)cc2)cc1", + "COC(=O)C12Oc3cc4c(c(O)c3C(O)=C1C(=O)CCC2O)C1C=CC2(C4)C(=O)c3cc(C)cc(O)c3C(O)=C2C1=O", + "COc1ncc(-c2ccc3c(Nc4cc(Oc5cc(F)cc(F)c5)cc(C(=O)O)c4)c(S(=O)(=O)NC4CC4)cnc3c2)c(OC)n1", + "CCc1c(-c2ccccc2)c(-c2ccccc2)nn1-c1ccccc1-c1cccc(OCC(=O)O)c1", + "Cc1c(-c2ccc(C(N)=O)c3[nH]c4cc(C(C)(C)O)ccc4c23)cccc1-n1cnc2ccccc2c1=O", + "COCCNCc1ccc(-c2cc3nccc(Oc4ccc(NC(=S)NC(=O)Cc5ccc(F)cc5)cc4F)c3s2)nc1", + "CCOC(=O)C1=C(C)NC(c2ccccc2)=C(C(=O)OCc2ccccc2)C1C#Cc1ccccc1", + "CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)c2)cc1", + "CN(C)C/C=C/C(=O)Nc1cccc(C(=O)Nc2cccc(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)c2)c1", + "Cn1cnc(Cn2ccc3ccc(CNCc4[nH]c5ccccc5c4[C@H]4NC(=O)c5ccc(O)cc54)cc32)c1", + "O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)/C=C/c2ccc(O)cc2)[C@@H](O)[C@@H]1O", + "COc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@](C#N)(c2ccc(Cl)cc2F)[C@H]1c1cccc(Cl)c1F", + "Cc1ccc2c(NS(=O)(=O)c3ccccc3Cl)cccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCNC2)n1", + "O=C(CN1C(=O)C2(CCCC2)NC[C@H]1c1cc(F)cc(F)c1)Nc1ccc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21", + "COc1ccc2c(Oc3ccc(NC(=O)c4c(C)n(CC(C)(C)O)n(-c5ccccc5)c4=O)cc3F)ccnc2c1", + "NCc1ccc(OCCCc2sc(-c3ccc4c(c3)/C(=N/Nc3nc5ccccc5s3)CCC4)nc2C(=O)O)cc1", + "COc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(NC(=O)c3ccc(C)c(OC)c3)cc2)cc(OC)c1", + "CC1(C)Oc2cc(N3CCN(C(=O)OCc4ccccc4)CC3)c([N+](=O)[O-])cc2-c2c1cnn2-c1ccc(C(=O)O)cc1", + "CCN(CC)CCC(=O)N1N=C(c2c(-c3ccccc3)c3cc(Br)ccc3[nH]c2=O)CC1c1ccc(Br)cc1", + "N#Cc1ccc(COc2cccc(C3CCN(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1", + "CC(C)(C)OC(=O)n1cc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c2ccccc21", + "Cc1cccc(C)c1-n1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n2c3ccccc3nc12", + "COc1cc2cc(Oc3ccc4ccc(=O)oc4c3)c(=O)oc2cc1OC1OC(COC(=O)CC(C)(O)CC(=O)O)C(O)C(O)C1O", + "COc1cc(C(N)=O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F", + "CCN1CCN(C(=O)Cc2ccc(Nc3ncc(F)c(Nc4ccc(C(=O)Nc5ccccc5Cl)cc4)n3)cc2)CC1", + "O=C(NCCN1CCOCC1)c1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)ccnc2[nH]1", + "CN(C)C(=O)c1cc2cnc(Nc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)nc2n1C1CCCC1", + "COC(=O)C1C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3O)C12", + "CC(O)(CC(=O)O)CC(=O)OC1[C@H](OC(=O)/C=C/c2ccc(O)c(O)c2)CC(O)(C(=O)O)C[C@H]1OC(=O)/C=C/c1ccc(O)c(O)c1", + "CCC[C@@]1(CCc2ccccc2)CC(O)=C([C@H](CC)c2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cn3)c2)C(=O)O1", + "Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)NCc2cc(F)ccc2Oc2ccc3c(cnn3CCO)c2)cc1", + "Cc1cc(/C(O)=C2\\C(=O)C(=O)N(CCCN3CCOCC3)C2c2ccncc2)ccc1OCc1ccccc1", + "COc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cc1cn(C)c2ccc(NC(=O)OC3CCCC3)cc12", + "CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\\C(=O)Nc3ccc(-c4csc(-c5ccccc5)n4)cc32)c1C", + "COC(=O)c1ccc2c(C(=Nc3ccc(N(C)C(=O)CN4CCN(C)CC4)cc3)c3ccccc3)c(O)[nH]c2c1", + "COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\\Nc1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1)c1ccccc1", + "CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)cc(F)c5)cc34)c(NC3CCOCC3)c2)CC1", + "COc1c(C)c(OC(=O)c2c(C)c(C)c(OC(=O)c3c(C)cc(O)c(C)c3O)c(C)c2OC)c(C)c(C)c1C(=O)O", + "CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C", + "CC1(O)CC2(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3S)=CC3=C(C(=O)c4cccc(O)c4C3=O)C2(O)C(=O)C1O", + "CCN1/C(=C\\C=C\\C2=[N+](CCCCCC(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)[O-])ccc21", + "CC[C@H](C)n1cc(C)c2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(-c3ccc(N4CCNCC4)nc3)cc21", + "CC(=O)O[C@H]1[C@H](OCCc2ccc(O)c(O)c2)O[C@H](CO)[C@@H](OC(=O)/C=C/c2ccc(O)c(O)c2)[C@@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O", + "CC(=O)O[C@H]1[C@H](OCCc2ccc(O)c(O)c2)O[C@H](COC(=O)/C=C/c2ccc(O)c(O)c2)[C@@H](O)[C@@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O", + "COc1cc(/C=C/C(=O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@]2(CO)O[C@H]2O[C@H](COC(=O)c3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1OC", + "CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H](CC(=O)[C@@H](NC(=O)c1cc(C)on1)C(C)C)Cc1ccc(F)cc1", + "CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccnc(N3CCN(C)CC3)c2)cc2c1cnn2C(C)C", + "COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)cc1", + "COc1cc(/C=C/C(=O)OC2C(CO)OC(OCCc3ccc(O)c(OC)c3)C(O)C2OC2OC(C)C(O)C(O)C2O)ccc1O", + "COc1ccc(/C=C/C(=O)O[C@@H]2[C@@H](O)[C@@H](O)[C@H](O[C@@H]3C=C(CO)[C@H]4[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)OC=C[C@H]43)O[C@H]2C)cc1O", + "CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](C(=O)C=C4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1", + "CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)NCCNC(=O)c1ccccc1O", + "C[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2cccc(O)c2)cs1)C1CCCCC1)N(C)C(=O)OC(C)(C)C", + "CN(C)N(C)C(=O)[C@@]1(Cc2ccccc2)CCCN(C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)C1", + "COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCCN1CCCCC1", + "CCN1C(C)(C)CC(Oc2ccc(C(=O)Nc3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3)nc2)CC1(C)C", + "CC(C)C[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O", + "C/C=C1/[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC(=O)OC[C@H]1O[C@@H](OCCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O", + "C/C=C1\\[C@H](OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)OC=C(C(=O)OC)[C@H]1CC(=O)OCCc1ccc(O)cc1", + "C/C=C1/[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC(=O)OC[C@H]1O[C@@H](OCCc2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O", + "CC(=O)O[C@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@@]4(C)C=CC(=O)[C@@H](C)[C@@H]4[C@H](O)C(=O)[C@@]32C)/C1=C(/CCC=C(C)C)C(=O)O", + "CCCCCCCCCCCCCCCc1cccc(OCC)c1C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1", + "NCCOCCOCCNC(=O)Cc1ccc(Nc2nc(NCc3ccc(F)cc3)nc(NCC3CCCCC3)n2)cc1", + "C=CCNC1=C2C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\\C)[C@H](OC(N)=O)[C@@H](OC)/C=C\\C=C(/C)C(=O)NC(=CC1=O)C2=O", + "CC1NC(=O)CNC(=O)C(C(C)C)NC(=O)C2CCCN2C(=O)C(C(C)C)NC(=O)C(Cc2c[nH]c3ccccc23)NC1=O", + "CC(C)=CCC/C(C)=C/CO[C@@H]1O[C@H](CO)[C@@H](OC(=O)/C=C/c2ccc(O)cc2)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H]1O", + "CCC(C)C1NC(=O)C(Cc2ccccc2)NC(=O)C(CCCCCC(=O)C(C)O)NC(=O)C2CCCCN2C1=O", + "C=C1[C@@H]2CC[C@H]3[C@]4(C)C[C@H](O[C@@H]5O[C@H](CO)[C@@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]5OC(=O)CC(C)C)CC(C(=O)O)(C(=O)O)[C@H]4CC[C@]3(C2)[C@H]1O", + "C=C(CC[C@@H](C(=O)O)[C@H]1[C@H](O)C[C@@]2(C)C3=CC[C@@H](C(=C)C)[C@](C)(CCC(=O)O)C3=CC[C@]12C)C(C)C", + "C=C(CC[C@@H](C(=O)O)[C@H]1[C@H](O)C[C@@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]12C)C(C)C", + "CC(=O)O[C@H]1C[C@@]2(C)[C@@H](C[C@@H](O)[C@H]3[C@@]4(C)CC[C@@H](O)[C@@H](C)[C@@H]4CC[C@@]32C)/C1=C(\\CCC=C(C)C)C(=O)O", + "C=C[C@]1(C)C[C@@H](OC(=O)CSC(C)(C)CNC(=O)[C@H](N)C(C)C)C2(C)[C@H](C)CCC3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O", + "COc1cc(O)c2c(=O)cc(-c3ccc(OC)c(-c4c(O)cc(O)c5c(=O)cc(-c6ccc(O)cc6)oc45)c3)oc2c1", + "COc1ccc(-c2cc(=O)c3c(O)cc(O)c(-c4cc(-c5cc(=O)c6c(O)cc(O)cc6o5)ccc4OC)c3o2)cc1", + "O=C(Nc1cccc(-c2nc(-c3ccc(NC(=O)c4cccnc4)cc3Cl)no2)c1)Nc1ccc(NC(=O)C2CC2)c(C(F)(F)F)c1", + "COC(=O)c1ccc(C(=O)Nc2ccc(-c3ccc(C(=O)Nc4cccc5cccc(S(=O)(=O)O)c45)cc3)cc2)cc1", + "Cc1nc2c([nH]1)CCN(C(=O)c1ccc(NC(=O)c3ccccc3-c3ccccc3)cc1)c1ccccc1-2", + "COc1cc2nccc(Oc3ccc(NC(=O)c4cc5c(n(-c6ccccc6)c4=O)CCCC5=O)nc3)c2cc1OC", + "COc1ccc2cc(-c3cc(-c4cc(Cl)cc(Cl)c4)nn3[C@@H](C)c3ccc(C(=O)NCCC(=O)O)cc3)ccc2c1", + "CCOc1ccc(-n2c([C@@H](C)N(Cc3cccnc3)C(=O)Cc3ccc(OC(F)(F)F)cc3)nc3ncccc3c2=O)cc1", + "COc1ccc2c(c1OCc1ccccc1)C[C@@H](C(=O)O)N(C(=O)C(c1ccccc1)c1ccccc1)C2", + "COc1cccc(-c2c(C)n(Cc3c(F)cccc3C(F)(F)F)c(=O)n(C[C@H](NCCCC(=O)O)c3ccccc3)c2=O)c1F", + "N#Cc1ccc(N2CCN(Cc3ccc(COc4cccc5c4CN([C@H]4CCC(=O)NC4=O)C5=O)cc3)CC2)c(F)c1", + "Cc1cc(C(=O)NC(C)(C)C)cc(C#Cc2ccc3c4c(oc3c2)C(C)(C)c2cc(NS(C)(=O)=O)ccc2C4=O)n1", + "CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(NC(=O)c4cncc(-c5cccs5)c4)c3)cc2C(F)(F)F)CC1", + "Cc1ccc(NC(=O)c2ccc3c(c2)OCCO3)cc1NC(=O)c1ccc2nc(OCCN3CCCC3)ccc2c1", + "CCOc1c2c(c(OCC)c3ncccc13)CN(c1ccc(CS(=O)(=O)NC(=O)Cc3ccccc3OC)cc1C)C2=O", + "Cc1[nH]c(/C=C2\\C(=O)Nc3ccc(S(=O)(=O)Cc4c(Cl)cccc4Cl)cc32)c(C)c1C(=O)N1CCC[C@@H]1CN1CCCC1", + "CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(Oc4ncnc5cc(OC)c(OC)cc45)c3)cc2C(F)(F)F)CC1", + "COc1ccc(-c2cccc(C(=O)N(C)C)c2)cc1S(=O)(=O)Nc1cccc(NCCNC(=O)c2cccc(C)c2)c1", + "COC1C(O)C(C)OC(OC2C(Oc3cccc4c(O)cc5c(oc(=O)c6c(C)ccc(C(=O)O)c65)c34)OC(C)C(O)C2O)C1O", + "COc1ccc(C2(CNC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)Nc3ccc([N+](=O)[O-])cc3)CCCCC2)cc1", + "COc1cc(-c2nc(NC(=O)c3cc4cc(C)cc(C)c4n3CC(=O)O)sc2CCC2CCCCC2)c(OC)cc1Cl", + "Cc1cc(O[C@@H](CCC(F)(F)F)c2ccc(C(=O)NCCC(=O)O)cc2)cc(C)c1-c1ccc(C(C)(C)C)cc1", + "CN1CCN(c2ccc3nc(-c4ccc5nc(-c6cccc(OCCCC(=O)NCCCN=[N+]=[N-])c6)[nH]c5c4)[nH]c3c2)CC1", + "C=C1[C@@H](C)[C@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@]23C(=O)C=CC(=O)[C@H](O)/C(C)=C\\[C@@H](C)CC=C[C@H]3[C@@H]1O", + "CC1=C[C@@H](C)CC=C[C@H]2[C@@H]3O[C@]3(C)[C@@H](C)[C@H]3[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@]32C(=O)C=CC(=O)[C@@H]1O", + "CCCCc1nc2ccc(NC(=O)NC3CCCCC3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1", + "C/C=C1\\[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)OCCc3ccc(O)c(c3)Oc3ccc(cc3)CCOC(=O)C[C@H]21", + "CCCCCCOC(=O)/N=C(\\N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)O)c4ccccn4)ccc3n2C)cc1", + "COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5ccccc5c4CCN3C[C@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC", + "C/C=C1\\[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OCCc2ccc(O)cc2)[C@H]1CC(=O)OCCc1ccc(O)cc1", + "CC(C)=CCc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c2c(=O)c(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(-c3ccc(O)cc3)oc12", + "COc1cc(/C=C/C(=O)OC[C@H]2O[C@@](CO)(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](OC(=O)/C=C/c3ccc(O)c(OC)c3)[C@@H]2O)ccc1O", + "O=c1cc(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c12", + "C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@@H](CO)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O", + "C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O", + "O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12", + "O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12", + "CC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)[C@@H]3[C@@H](O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1[C@@H](C)[C@H](C)C(=O)O[C@@H]([C@H](O)[C@@H]2OC(C)=O)[C@]4(C)O", + "CC(C)(C(=O)O)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1", + "CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2noc(C)c2C)c(COCC)c1", + "COC(=O)C1=COC(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](COC(=O)/C=C\\c4ccc(O)cc4)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)C2C(CO)=CCC12", + "COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO[C@@H]3O[C@H](COC(=O)/C=C/c4ccc(O)cc4)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2C(CO)=CC[C@H]12", + "C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)OC(c3ccc(O)cc3)CC4=O)O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O", + "COc1ccc(C2C(C(=O)O)C(C(=O)O)C2c2ccc(OC)cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1", + "O=C(CC(O)(CC(=O)OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1)C(=O)O)OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1", + "O=C(O)CC(O)(CC(=O)OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1)C(=O)OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1", + "COc1cc(C)c(Sc2cnc(NC(=O)c3ccc(CNC(C)C(C)(C)C)cc3)s2)cc1C(=O)N1CCN(C(C)=O)CC1", + "CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCC(C)(C)CC3)cc2)cc1[N+](=O)[O-]", + "CC(=O)O[C@@H]1[C@H](OC(C)=O)C[C@@]2(C)C(CC[C@@H](C)[C@]23Cc2c(O)cc4c(c2O3)CN([C@@H](CCC(=O)O)C(=O)O)C4=O)C1(C)C", + "CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C(=O)N1CCC2(C=Cc3ccccc32)CC1", + "Cc1ccc(CCCO)c(NCc2ccc3nc(NCCCN4CCOCC4)n(Cc4nc(C)ccc4O)c3c2)c1", + "CC(=O)OCC1(O)CCC2C(COC3OC(CO)C(O)C(O)C3OC(=O)/C=C/c3ccc(O)cc3)=COC(OC(=O)CC(C)C)C21", + "COc1cc([C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O", + "CC(=O)O[C@@H]1C(=O)C2=C(C(=O)C[C@H]3C(C)(C)C(=O)CC[C@]23C)[C@]2(C)C(=O)C[C@H]([C@H](C)CC(=O)CC(C)C(=O)O)[C@@]12C", + "CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O", + "COc1cc(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c2c(O)c(C(C)=O)c(C)cc2c1", + "Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C", + "CC(=O)OC(C)(C)/C=C/C(=O)C(C)(O)C1C(O)CC2(C)C3CC=C(C(C)(C)C(=O)O)C(CC(=O)O)C3(C)C(=O)CC12C", + "C[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](CCCCCCCCC[S+]([O-])CCCC(F)(F)C(F)(F)F)[C@H]3[C@@H]1CC[C@@H]2O", + "CCOC(=O)N1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)CC1", + "CO[C@H]1/C=C\\C=C(/C)C(=O)NC2=CC(=O)C(NCCN(C)C)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\\C)[C@@H]1OC(N)=O)C2=O", + "CC(=O)OC(C)(C)CCC(=O)C(C)(O)C1C(O)CC2(C)C3CC=C(C(C)(C)C(=O)O)C(CC(=O)O)C3(C)C(=O)CC12C", + "CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2C(=O)C=C2[C@@H]4[C@@H](C)[C@H](C)CC[C@]4(C)CC[C@]23C)[C@@]1(C)C(=O)O", + "C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]2CC[C@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3", + "CC(=O)O[C@H]1[C@H](O)C[C@@]2(C)C(CC[C@]3(C)C2CC=C2C4CC(C)(C)CC[C@]4(C(=O)O)CC[C@]23C)C1(C)C", + "CC(=O)O[C@@H]1C[C@@]2(C)C(CC[C@]3(C)C2CC=C2C4CC(C)(C)CC[C@]4(C(=O)O)CC[C@]23C)C(C)(C)[C@H]1O", + "CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2[C@H](O)C=C2[C@@H]4[C@@H](C)[C@H](C)CC[C@]4(C)CC[C@]23C)[C@@]1(C)C(=O)O", + "C=CC(C)(CC/C=C(\\C)CC/C=C(\\C)CC(O)/C=C(\\C)C(=O)O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O", + "O=C1NC(=O)C2C1C1(c3ccccc3)C(=O)C2(c2ccccc2)C(c2ccccc2)=C1c1ccccc1", + "COc1ccc(-c2cc(=O)c3c(O)cc(O)c(-c4cc(-c5cc(=O)c6c(O)cc(OC)cc6o5)ccc4OC)c3o2)cc1", + "C[C@@H]1O[C@@H](Oc2ccc3ccc(=O)oc3c2-c2c(O)ccc3cc(Oc4ccc5ccc(=O)oc5c4)c(=O)oc23)[C@H](O)[C@H](O)[C@H]1O", + "O=C(O)c1cc(C(=O)O)c(C(=O)N(Cc2cccc(Oc3ccccc3)c2)[C@H]2CCCc3ccccc32)cc1C(=O)O", + "COCCNCc1ccc(-c2cc3nccc(Oc4ccc(NC(=O)C5(C(=O)Nc6ccc(F)cc6)CC5)cc4F)c3s2)nc1", + "NCCCOc1cc2ccccc2cc1C(=O)NCCOc1cc2ccccc2cc1C(=O)Nc1ccc(Cl)cc1O", + "CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1", + "O=C(NN1CCCCC1)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(C#Cc3ccc(C(F)(F)F)cc3)s2)c1CNS(=O)(=O)N1CCCC1", + "O=C(O)Cc1cccc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)c1", + "O=C1[C@H](Cc2ccc(O)cc2)N2C(=O)CCN(C(=O)NCc3ccccc3)[C@H]2CN1Cc1cccc2ccccc12", + "CCCc1c(OCCCOc2cc(O)c(-c3ccc(F)cc3)cc2CC)cccc1Oc1ccccc1C(=O)O", + "O=C(Nc1ccc2[nH]nc(-c3ccncc3)c2c1)[C@@H]1CCN(CC(=O)N2CCN(c3ccc(-c4ncccn4)cc3)CC2)C1", + "CC1=C(C(=O)OC(C)C)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OC2CN(C(c3ccccc3)c3ccccc3)C2)=C(N)N1", + "CO[C@@H]1[C@]2(O)C(=O)N3/C=C\\C(C)(C)c4[nH]c5ccccc5c4/C=C\\3C(=O)N2[C@]23[C@H](CO)C(C)(C)N2c2ccccc2[C@]13O", + "CC(C)CCNC(=O)c1ccc2c(c1)nc(Nc1n[nH]c3ccc(-c4ccccc4OC(F)(F)F)cc13)n2C1CCC(O)CC1", + "COc1ccc(F)c(-c2ccc(COc3cccc([C@@H](CC(=O)O)C4CC4)c3)cc2C2=CCCC2(C)C)c1", + "C[C@H]1[C@H]2N(C(=O)CN(C)N2C(=O)NCc2ccccc2)[C@@H](Cc2ccc(OP(=O)(O)O)cc2)C(=O)N1Cc1cccc2cccnc12", + "C=CC(=O)Nc1cc(Nc2ncc(C(=O)Nc3cc(NC(=O)c4cc(OC)c(OC)c(OC)c4)ccc3C)c(NC)n2)ccc1C", + "CC(C)c1ccccc1Cc1cc(C(=O)Nc2ccc(S(=O)(=O)c3ccccc3C(C)(C)C)cc2)c(O)c(O)c1O", + "C=CCN1CC(=O)N2[C@@H](Cc3ccc(OP(=O)(O)O)cc3)C(=O)N(Cc3cccc4cn(C)nc34)C[C@@H]2N1C(=O)NCc1ccccc1", + "CN1CCN(C2CCN(C(=O)Nc3cc(Oc4ccc(NC(=O)C5(C(=O)Nc6ccc(F)cc6)CC5)c(F)c4)ccn3)CC2)CC1", + "O=C(CC[C@H](NC(=O)OCc1ccccc1)C(=O)O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1", + "C/C=C\\NC(=O)C1NC(=O)C(CC(N)=O)NC(=O)C(NC(=O)C(=O)C(C)CC)Cc2ccc(O)c(c2)-c2cccc3c2NC(=O)C3(O)C1O", + "COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC", + "CN1CCN(c2ccc3nc(-c4ccc5nc(-c6cc(C(C)(C)C)c(O)c(C(C)(C)C)c6)[nH]c5c4)[nH]c3c2)CC1", + "O=C(O)Cn1nnc(-c2ccc(CN(CCCCOc3ccc(CN4CCCC4)cc3)CCc3ccccc3)cc2)n1", + "COc1ccc(-c2oc3c(CC=C(C)C)c(O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1", + "C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc4c3)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O", + "COc1cc(/C=C/C(=O)O[C@H]2[C@H](OC(=O)/C=C/c3cc(OC)c(O)c(OC)c3)O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)ccc1O", + "C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)OC(c3ccc(O)cc3)CC4=O)O[C@H](COC(=O)CC(C)(O)CC(=O)O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O", + "CC1OC(OCC2OC(Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O", + "C[C@@H]1O[C@@H](OCC2OC(Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)C(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C(O)C2O)[C@H](O)[C@H](O)[C@H]1O", + "C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O", + "C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O", + "C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O", + "C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc4c3)O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O", + "C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(OC4OC(CO)C(O)C(O)C4O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O", + "O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12", + "O=c1c(OC2OC(CO)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12", + "O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12", + "CCCCCCCCCCCC(=O)c1c(O)cc(O)c(C2CC(c3ccc(O)cc3)Oc3cc(O)ccc32)c1O", + "CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(OC(=O)/C=C/c1ccc(O)cc1)C(=O)OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1", + "CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(OC(=O)/C=C\\c1ccc(O)cc1)C(=O)OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1", + "CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccc(N3CCN(C(C)C)CC3)nc2)cc2c1cnn2C(C)C", + "CC1(C)CC[C@]2(NC(=O)C(C)(F)F)CC[C@]3(C)[C@H](C(=O)C=C4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1", + "CC(C)NC(=O)C1CCC(n2c(NC(=O)c3ccc(F)cc3)nc3ccc(CN4CCC(C(C)(C)O)CC4)cc32)CC1", + "CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)OC)C(c1ccccc1)c1ccccc1)C1CCCCC1", + "NC(N)=NCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CCC(=O)c1ccccc1)C(=O)NCC1CCCCC1", + "COc1cc([C@@H]2OC[C@@H]3[C@H]2CO[C@H]3c2cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)c(OC)c2)cc(OC)c1O", + "CC1(C)CC[C@]2(C(=O)NCC(F)(F)F)CC[C@]3(C)[C@H](C(=O)C[C@@H]4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1", + "C=C(CC[C@@H](C(=O)O)[C@H]1[C@H](O)C[C@@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](OC(C)=O)CC[C@]4(C)C3=CC[C@]12C)C(C)C", + "C[C@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)O", + "O=C(CCCCCCC(=O)Nc1ccc(CNC(=O)OCCOCCOCCOC(=O)NCCOCCOCCCCCCCl)cc1)NO", + "O=C1OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2OC(=O)c2cc(O)c(O)c(O)c2-c2c(O)c(O)c3oc(=O)c4c(c(O)c(O)c5oc(=O)c2c3c54)-c2c1cc(O)c(O)c2O", + "CC12CC(c3ccc(O)cc3O1)C13OC1(c1ccc(O)cc1O)Oc1cc(-c4cc5ccc(O)cc5o4)cc(O)c1C3C2=O", + "CC1=C[C@H]2c3c(O)cc(-c4cc5ccc(O)cc5o4)cc3O[C@@]3(c4ccc(O)cc4O)Oc4cc(O)ccc4[C@H](C1)[C@@H]23", + "COc1ccc(C(=O)c2ccccc2-c2ccc3c(c2)S(=O)(=O)Cc2cc(C(=O)NCc4ccc(C)cc4)sc2-3)cc1", + "O=c1[nH]c2ccccc2n1C1CCN(Cc2ccc(-c3[nH]c4cc5ncnc5cc4nc3-c3ccccc3)cc2)CC1", + "O=C(/C=C/c1ccc(O)c(O)c1)OC1[C@H](OC(=O)/C=C/c2ccc(O)c(O)c2)CC(O)(C(=O)O)C[C@H]1OC(=O)/C=C/c1ccc(O)c(O)c1", + "COc1ccc2c(C(=O)Nc3ccc(NC(=O)c4nn(C5CCN(C(=O)CC(C)(C)C#N)CC5)c5ccc(F)cc45)cc3Cl)cnn2c1", + "C[C@H](CCOc1cccc(CC(=O)O)c1)N(Cc1cccc(C(F)(F)F)c1Cl)CC(c1ccccc1)c1ccccc1", + "COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cccc4c(=O)c5cccc(OC)c5[nH]c34)cc1)CC2", + "COc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)ccnc2cc1OCCCN1CCOCC1", + "Cc1ccc(NC(=O)c2ccc(CN(CCN(C)C)C(=O)c3cccnc3)cc2)cc1Nc1nccc(-c2cccnc2)n1", + "CC(C)(C)Sc1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2ccc(OCc3ccc4ccccc4n3)cc12", + "C=CC(=O)Nc1ccc(CN(C(=O)Nc2c(Cl)c(OC)cc(OC)c2Cl)c2cc(Nc3ccc(N4CCN(C)CC4)cc3)ncn2)cc1", + "CCCCC(=O)OCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O", + "CC1=C(C(=O)OCCN(Cc2ccccc2)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C(P2(=O)OCC(C)(C)CO2)=C(C)N1", + "O=C(CCc1ccc(O)cc1)CC(CCc1ccc(O)cc1)O[C@@H]1O[C@H](COC(=O)/C=C/c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O", + "COc1cc(-c2c(C)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)/C=C/c2ccc(O)cc2)oc(=O)c1", + "COc1cc(O)c2c(=O)c(OC3OC(COC(=O)CC(C)(O)CC(=O)O)C(OC4OC(C)C(O)C(O)C4O)C(O)C3O)c(-c3ccc(O)cc3)oc2c1", + "CC(=O)O[C@@H]1[C@@H](O)[C@H](C)O[C@@H](O[C@H]2[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4OC(C)=O)[C@@H]3[C@@]3(CO)O[C@@H]23)[C@@H]1OC(=O)/C=C/c1ccc(O)cc1", + "COc1cc(O)c2c(=O)c(OC3OC(CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H]4O)C(O)C(O)C3O)c(-c3ccc(O)cc3)oc2c1", + "COc1cc(C2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](COC(=O)CC(C)(O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)cc3O2)ccc1O", + "COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)ccc1O", + "COc1c(O)cc2oc(-c3ccc(O)cc3)c(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(=O)c2c1O", + "COc1cc(-c2oc3cc(O)c(OC)c(O)c3c(=O)c2O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@](O)(CO)[C@H]2O)ccc1O", + "Cc1cc(CCC[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)N[C@H](C)c2ccccc2)C(C)(C)C)ccc1-c1ccccc1", + "CC(=O)NC1CC(=O)C23C(=O)NC(Cc4c[nH]c5ccccc45)C2C(C)=C(C)C(O)C3C=CCC(C)/C=C(/C)C(O)C1O", + "CCN(CC)CCOc1ccc(Nc2nc(-c3ccccc3NC(=O)CCN3CCN(C)CC3)nc3ccccc23)cc1", + "CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(NC(=O)CCC(=O)O)c1", + "CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)OC", + "CC(=O)O[C@H]1[C@H]2[C@H]([C@@H]3[C@@H](O)[C@@H]4[C@H]([C@H](C)C=C5OC(=O)[C@@](C)(O)[C@@]54C)[C@@]3(C)[C@H]1OC(C)=O)[C@@H](O)C(=O)[C@H]1C[C@@H]3O[C@@H]3[C@H](OC(C)=O)[C@]21C", + "COc1cc(/C=C/C(=O)OC(C)(C)C(OC2OC(CO)C(O)C(O)C2O)C(=O)OCc2ccc(OC3OC(CO)C(O)C(O)C3O)cc2)ccc1O", + "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O", + "CC1OC(OC2C(OC(=O)/C=C/c3ccc(O)c(O)c3)C(CO)OC(OCCc3ccc(O)c(O)c3)C2OC2OCC(O)C(O)C2O)C(O)C(O)C1O", + "COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO[C@@H]3O[C@H](COC(=O)/C=C/c4cc(OC)c(O)c(OC)c4)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2C(CO)=CC[C@H]12", + "CC1OC(OC2C(O)C(OCCc3ccc(O)c(O)c3)OC(CO)C2OC(=O)/C=C/c2ccc(O)c(O)c2)C(OC2OCC(O)C(O)C2O)C(O)C1O", + "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O", + "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H]1O", + "CC(C)C[C@@](O)(CC(=O)OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1)C(=O)OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1", + "CCN(CC)CCS(=O)(=O)[C@@H]1CCN2C(=O)c3coc(n3)CC(=O)C[C@H](O)/C=C(C)/C=C/CNC(=O)/C=C/[C@@H](C)[C@@H](C(C)C)OC(=O)[C@@H]12", + "CC1(C)[C@@H](OC(=O)CCC(=O)O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12", + "CCCCCCCCCCCCCC(=S)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1", + "CC[C@@H](C(=O)[C@@H](C)[C@@H](O)[C@H](C)CCc1ccc(C)c(O)c1C(=O)O)[C@H]1O[C@](CC)([C@H]2CC[C@](O)(CC)[C@H](C)O2)C[C@@H]1C", + "CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(N)=O)C(=O)O", + "CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@H](C[C@@H](C)C[C@H](O)CCCCCC[C@H](O)[C@H](C)N)OC(=O)CC(CC(=O)O)C(=O)O", + "CC(C)CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)O)C(C)C)C(C)C", + "O=C(OCC1OC(Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)C(OC(=O)c2cc(O)c(O)c(O)c2)C(O)C1O)c1cc(O)c(O)c(O)c1", + "CN(C)CC#Cc1ccc(OCCCc2sc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)c(F)c1", + "CC(C)(Oc1ccc(NC(=O)Nc2ccc(Cc3ccc(NC(=O)Nc4ccc(OC(C)(C)C(=O)O)cc4)c(Cl)c3)cc2Cl)cc1)C(=O)O", + "Cc1cc(CN[C@H](CO)C(=O)O)c(OCc2cccc(C#N)c2)cc1OCc1cccc(-c2ccc3c(c2)OCCO3)c1C", + "CC1CC(OC2OC(COC(=O)/C=C/c3ccc(O)cc3)C(OC(=O)/C=C/c3ccc(O)cc3)C(O)C2O)Cc2cc(O)cc(O)c21", + "COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)C1c1cccc([N+](=O)[O-])c1", + "C=CC(=O)Nc1ccc(CN2C(=O)N(c3cc(OC)cc(OC)c3)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)cc1", + "CCn1c(CCCc2ccc(-c3ccc(NS(=O)(=O)c4ccccc4)cn3)cc2)nn(Cc2ccc(C(C)(C)C)cc2)c1=O", + "COc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)Oc3cc(C)c(C(=O)NC(C)C(=O)O)c(O)c3)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)c(OC)c1", + "C[C@@H](OC(=O)/C=C/c1ccc(O)cc1)C1=C[C@]2(C=C[C@@H]3C(C(=O)O)=CO[C@@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]32)OC1=O", + "CC(C)[C@@]1(NC(=O)[C@@H]2C[C@@H]3c4cccc5[nH]cc(c45)C[C@H]3N(C)C2)O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O", + "CC(=O)OCC1OC(Oc2c(-c3ccc(O)cc3)oc3cc(OC4OC(CO)C(O)C(O)C4O)cc(O)c3c2=O)C(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)C(O)C1O", + "CN(CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)C(=O)c1ccc(CN2CCC(C(N)=O)CC2)cc1", + "C/C=C(\\C)C(=O)O[C@H]1C[C@@H](OC(C)=O)[C@@]2(C(=O)OC)CO[C@H]3[C@@H](O)[C@@](C)([C@]45O[C@@]4(C)[C@H]4C[C@@H]5O[C@@H]5OC=C[C@@]54O)[C@H]4[C@]1(CO[C@]4(O)C(=O)OC)[C@@H]32", + "COc1cc(-c2oc3cc(O)c(OC)c(O)c3c(=O)c2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)ccc1O", + "C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2ncc(OC)c3ccc(Cl)cc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1", + "CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4cccc(F)c4C3)CN2C1=O", + "C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OCCc3ccc(O)c(O)c3)[C@H](O)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O", + "NC(=O)[C@@H]1CSSCCC(=O)N[C@@H](CCCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=O)N1", + "OC[C@@]1(O)CO[C@H](OC[C@H]2O[C@@H](OC(CCCCc3ccc(O)cc3)CCc3ccc(O)cc3)[C@H](O[C@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@@H]2O)[C@@H]1O", + "CCN(c1cc(C#CCN2CCOCC2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCC(N(C)CCOC)CC1", + "CC1(C)CC[C@]2(C(=O)O)[C@H](O)C[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(C(=O)O)C5CC[C@]43C)[C@@H]2C1", + "CCCCCCCCCCCc1c(O)cc(O)cc1C(=O)OC(CCC)CCCCCCCc1cc(OS(=O)(=O)O)cc(OS(=O)(=O)O)c1", + "C=C(C)C(O)CCC(C)(O)C1(O)CCC2(C)C1C(OC(C)=O)CC1C3(C)CCC(OC(=O)CC(=O)O)C(C)(C)C3CCC12C", + "C/C(=C\\CCC(C)C1CC(O)C2(C)C3CCC4C(C)(C)C(OC5OCC(O)C(O)C5O)CCC45CC35CC(O)C12C)C(=O)O", + "O=C(/C=C/c1cc(O)c2oc(-c3ccc(O)c(O)c3)c(C(=O)O[C@H](Cc3ccc(O)c(O)c3)C(=O)O)c2c1)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O", + "O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(=O)c(O)c2c(O)c(O)cc([C@H]3Oc4cc(O)cc(O)c4C[C@H]3O)c2c1)c1cc(O)c(O)c(O)c1", + "O=C(/C=C/c1ccc(O)c2c1[C@H](C(=O)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O)[C@@H](c1ccc(O)c(O)c1)O2)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O", + "O=C(/C=C/c1ccc(O)c2c1C(C(=O)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O)C(c1ccc(O)c(O)c1)O2)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O", + "O=C(/C=C/c1ccc(O)c(O)c1/C(=C\\c1ccc(O)c(O)c1)C(=O)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O", + "O=C(O[C@H](Cc1ccc(O)c(O)c1)C(=O)O)C1=Cc2cc(O)c(O)cc2[C@@H](c2ccc(O)c(O)c2)[C@@H]1C(=O)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O", + "O=C1c2c(cc(O)c(C3OC(CO)C(O)C(O)C3O)c2O)OC12c1c(cc(O)c3c1OC(c1ccc(O)cc1)C(O)C3)OC2c1ccc(O)cc1", + "O=C(O)C(Cc1ccc(O)c(O)c1)OC(=O)C1C(C(=O)OC(Cc2ccc(O)c(O)c2)C(=O)O)C(c2ccc(O)c(O)c2)C1c1ccc(O)c(O)c1", + "Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3C[C@H](O)C[C@@H]3C(=O)O)cc2Cl)cccc1-c1ccc2c(c1)OCCO2", + "C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O[C@@H]2O[C@H](COC(=O)/C=C/c3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O", + "CC1OC(OCC2OC(Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)C(O)C(O)C2OC(=O)/C=C/c2ccc(O)cc2)C(O)C(O)C1O", + "O=C(/C=C/c1ccc(O)cc1)O[C@H]1[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c2=O)O[C@H](CO)[C@@H](O)[C@@H]1O", + "C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O[C@@H]2O[C@H](COC(=O)/C=C/c3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O", + "Cc1c(F)cccc1CCCCOc1ccc(C#Cc2ccc(F)c3c(CCCC(=O)O)c(C)n(CCCC(=O)O)c23)cc1", + "O=C(O)CCCCN(CCc1ccccc1OCc1ccc(CCc2ccccc2)cc1)Cc1ccc(C(=O)O)cc1", + "COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)(C)CN(C)CCC(c2ccccc2)c2ccccc2)C1c1cccc([N+](=O)[O-])c1", + "CC(C)C1NC(=O)CNC(=O)C2CCCN2C(=O)C(Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)C(Cc2ccc(O)cc2)NC(=O)CNC1=O", + "CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O", + "CO[C@H]1/C=C/C=C/C=C/C[C@H](OC(=O)[C@@H](C)NC(=O)C2CCCCC2)[C@H](C)[C@@H](O)C(C)=CCCC2=C(O)C(=O)C=C(NC(=O)C1)C2=O", + "COc1cc(/C=C/C(=O)O[C@H]2[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O", + "COc1cc(CCO[C@@H]2O[C@H](CO[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](OC(=O)/C=C/c3ccc(O)c(O)c3)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2O)ccc1O", + "CO[C@H]1/C=C/C=C/C=C/C[C@H](OC(=O)[C@@H](C)NC(=O)C2CCCCC2)[C@H](C)[C@@H](O)/C(C)=C\\CCc2cc(O)cc(c2)NC(=O)C1", + "CC1(C)[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12", + "C=CC(C)(O)CC/C=C(\\C)C(=O)O[C@@H]1[C@@H](O)[C@H](OC(C)(C=C)CC/C=C(\\C)C(=O)O)O[C@H](CO)[C@H]1OC(=O)/C(C)=C/CCC(C)(O)C=C", + "CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(CO)C5CC[C@]43C)C2C1", + "CC1(C)CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C(=O)O)C5CCC43C)C2C1O", + "CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)C2C1", + "CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1", + "CC(=C\\C(=O)O)/C=C(\\C)CC(C)CCCCC(O)C(CO)C(=O)OC(CCCCC(C)C/C(C)=C/C(C)=C/C(=O)O)C(CO)C(=O)O", + "CC1(C)CC[C@]2(C(=O)O)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(CO)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1", + "CC1(C)CC[C@]2(C(=O)O)[C@@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1", + "CC1(C)CC[C@]2(C(=O)O)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1", + "CC(O)(C(=O)O)C1CCC2(C)C1CCC1(C)C2CCC2C3(C)CCC(O)C(C)(COC4OC(CO)C(O)C(O)C4O)C3CCC21C", + "CCCC[C@@H](C)[C@@H](OC(=O)C[C@H](CC(=O)O)C(=O)O)[C@H](C[C@@H](C)C[C@H](O)CCCC[C@@H](O)C[C@H](O)[C@H](C)NC(C)=O)OC(=O)C[C@H](CC(=O)O)C(=O)O", + "OC[C@H]1O[C@@](CO)(OC[C@@]2(OC[C@@]3(OC[C@@]4(OC[C@@]5(O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)O[C@H](CO)[C@@H](O)[C@@H]5O)O[C@H](CO)[C@@H](O)[C@@H]4O)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O", + "CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)c1ccco1)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN)C(N)=O", + "COC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)/C=C/c1ccc(O)c2c1[C@H](C(=O)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O)[C@@H](c1ccc(O)c(O)c1)O2", + "COC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)[C@H]1c2c(/C=C/C(=O)O[C@H](Cc3ccc(O)c(O)c3)C(=O)O)ccc(O)c2O[C@@H]1c1ccc(O)c(O)c1", + "COC(=O)Cc1c(C(=O)O[C@H]2[C@H](OC(=O)c3cc(O)c(O)c(O)c3)O[C@H](COC(=O)c3cc(O)c(O)c(O)c3)[C@@H](O)[C@@H]2OC(=O)c2cc(O)c(O)c(O)c2)cc(O)c(O)c1O", + "CC(C)C(=O)OC(C(=O)O)C(OC(=O)/C=C/c1ccc(O)c(O)c1)C(OC(=O)/C=C/c1ccc(O)c(O)c1)C(OC(=O)/C=C/c1ccc(O)c(O)c1)C(=O)O", + "CS[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccc(OC(C)C)nc4)c3c2)CCN(CC(=O)N2CC=C(c3ccc(-c4ncn(C)n4)cc3)CC2)C1", + "COc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)Oc3cc(C)c(C(=O)NC(C)C(=O)O)c(O)c3)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(C)=O)c2)c(OC)c1", + "CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)ccc2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OCCCO)c21", + "C=C(C)[C@H]1O[C@H]2CC[C@@]3(C)[C@@](O)(CC[C@H]4[C@@H]5OC(C)(C)[C@H]6C[C@@H]7C(=C)Cc8c(Cl)cc9[nH]c(c5c9c8[C@@]76O)[C@@]43C)[C@]23O[C@@H]3[C@H]1O", + "CC(=O)OC(C)C(O)(Cc1ccc(O)cc1)C(=O)OC(C)C(O)(Cc1ccc(O)cc1)C(=O)OCc1ccc(OC2OC(CO)C(O)C(O)C2O)cc1", + "CCCC(=O)c1c(O)c(Cc2c(O)c(Cc3c(O)c(C)c(OC)c(C(=O)CCC)c3O)c(O)c(C(=O)[C@@H](C)CC)c2O)c(O)c(C)c1OC", + "C=C1C(OC(C)=O)C(OC(=O)c2ccccc2)C(OC(C)=O)C(C)(C)C2OC(O)(C(C)C2=O)C2(OC(C)=O)CC(C)C(OC(C)=O)C2C1OC(C)=O", + "Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N1CCCNC1=O", + "CCCCC1(CCCC)CN(c2ccccc2)c2cc(SC)c(OCC(=O)N[C@@H](C(=O)N[C@@H](CC)C(=O)O)c3ccc(O)cc3)cc2S(=O)(=O)N1", + "CC(=O)O[C@H]1[C@H](OCCc2ccc(O)c(O)c2)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](OC(=O)/C=C/c2ccc(O)c(O)c2)[C@@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O", + "CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCNC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O", + "CC(C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O", + "COC(=O)C(Cc1ccc(O)c(O)c1)OC(=O)C=Cc1ccc(O)c2c1C(C(=O)OC(Cc1ccc(O)c(O)c1)C(=O)OC)C(c1ccc(O)c(O)c1)O2", + "COc1cc2c(cc1OC)CN(CCc1ccc(-n3nnc(-c4cc(OC)c(OC)cc4NC(=O)c4cc(=O)c5ccccc5o4)n3)cc1)CC2", + "Cc1cc(N2CCN(c3ccc(C(=O)Nc4ccc(F)cc4)cc3)CC2)ccc1OC[C@@H]1CO[C@@](Cn2cncn2)(c2ccc(F)cc2F)C1", + "COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cc(OC)c(OC)cc3NC(=O)c3cnc4ccccc4c3)cc1)CC2", + "Cc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cnn1CC12CC3CC(CC(C3)C1)C2", + "CC(=O)O[C@H](C)[C@H]1[C@@](C)(O)CC(=O)[C@]23O[C@]12C(=O)c1ccc(-c2ccc4c(c2O)[C@@H](O)[C@@]25O[C@]2(C4=O)[C@@H]([C@@H](C)OC(C)=O)[C@@](C)(O)CC5=O)c(O)c1[C@H]3O", + "Cc1ccc2nc(CN(CCN(Cc3nc4ccc(C)cc4[nH]3)Cc3nc4ccc(C)cc4[nH]3)Cc3nc4ccc(C)cc4[nH]3)[nH]c2c1", + "COc1cc([C@@H]2c3c(cc(OC)c(O)c3OC)C=C(C(=O)NCCc3ccc(O)cc3)[C@H]2C(=O)NCCc2ccc(O)cc2)cc(OC)c1O", + "COc1cc(/C=C/C(=O)OC[C@H]2O[C@@H](O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3c3c(OC)cc4oc(-c5ccc(O)cc5)cc(=O)c4c3O)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O", + "C=CC1=C(C)C2=NC1=CC1=NC(=CC3=C(C)C(=C(O)O)C(=N3)C(CC(=O)N[C@@H](CC(=O)O)C(=O)O)=C3NC(=C2)[C@@H](C)[C@@H]3CCC(=O)O)C(CC)=C1C", + "CCOc1ccc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OCc5ccc(C)cn5)ccc43)cc2)cn1", + "CC(C)(C)[C@@H]1NC(=O)O[C@@H]2CCC[C@H]2OC/C=C/C(F)(F)c2nc3ccccc3nc2O[C@@H]2C[C@@H](C(=O)N[C@]3(C(=O)NS(=O)(=O)C4(C)CC4)C[C@H]3C(F)F)N(C2)C1=O", + "CC(C)=CCC/C(C)=C/Cc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)C1=C[C@@H]3C[C@H]4C(C)(C)O[C@@](C/C=C(/C)C(=O)O)(C3=O)[C@@]14O2", + "COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\\CCCCN(C)C(=O)[C@@H]4C3)cc(-c3nc(C(C)C)cs3)nc2c1C", + "CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1CC(O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1", + "CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1", + "C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1C[C@H]1CCCCCc1nc3ccc(OC)cc3nc1O2)C(=O)NS(=O)(=O)C1CC1", + "C=C(C)[C@@H](CC=C(C)C)C[C@@]12C[C@@H](CC=C(C)C)C(C)(C)[C@@](CC=C(C)C)(C(=O)/C(=C(\\O)c3ccc(O)c(O)c3)C1=O)C2=O", + "COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C", + "CO[C@@H]1CC[C@H](OC[C@]2(COC(=O)c3ccc(C)[nH]3)[C@H](OC(C)=O)CC[C@@]3(C)[C@@H]4CC=C(C)[C@@H](C5=C(O)C(=O)OC5O)[C@]4(C)CC[C@@H]32)O[C@H]1C", + "COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCC(C)(C)S)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\\C)C2", + "COc1cc(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c2c(O)c(C(C)=O)c(C)cc2c1", + "C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]2CC[C@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3", + "C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]2CC[C@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3", + "CC(=O)N[C@H]1[C@H](O[C@H]2CC[C@]3(C)C4CC=C5[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)[C@H](O)C[C@@]5(C)[C@]4(C)CC[C@H]3C2(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O", + "CC(=O)NC1C(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(C(=O)O)C(O)CC34C)C2(C)C)OC(CO)C(O)C1O", + "CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)[C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)O", + "CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(C)=O)C(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(N)=O)C(C)C", + "CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)O)[C@@H](C)O)[C@@H](C)O", + "O=C(NC1CCN(CCCCC2(C(=O)NCC(F)(F)F)c3ccccc3-c3ccccc32)CC1)c1ccccc1-c1ccc(C(F)(F)F)cc1", + "COc1cc(C(O)C(COC(=O)/C=C/c2ccc(O)cc2)Oc2c(OC)cc(/C=C/COC(=O)/C=C/c3ccc(O)cc3)cc2OC)ccc1O", + "Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCCC(=O)NCc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)c1nnc(C)n1-2", + "O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](OC(=O)/C=C/c3ccc(O)cc3)[C@@H]2O)[C@H](OC(=O)/C=C/c2ccc(O)cc2)[C@@H](O)[C@@H]1O", + "C[C@@H]1O[C@@H](O[C@H]2[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)[C@H](O)[C@H](OC(=O)/C=C/c2ccc(O)cc2)[C@H]1OC(=O)/C=C/c1ccc(O)cc1", + "C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3F)C(=O)N(Cc3cccc(N4CC(N5CCN(CC)CC5)C4)n3)C[C@@H]2N1C(=O)NCc1ccccc1", + "C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O", + "C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O", + "CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O", + "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O", + "COc1cc(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c2c(O)c3c(=O)cc(C)oc3cc2c1", + "CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C)C(=O)O", + "CC(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NC(CO)C(=O)NC(CO)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(CCC(=O)O)C(=O)NC(CCC(N)=O)C(=O)O", + "CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)c1nccs1)OC)N(C)C(=O)[C@@H](NC(=O)C(C)(C)N)C(C)C", + "CC(=O)N[C@H]1[C@H](O[C@@H]2O[C@@H](C[C@@H](O)[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)[C@H](O)[C@H](O)[C@H]2NC(=O)/C=C/CCCCCCCCCCC(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O", + "NCCC(O)(P(=O)(O)O)P(=O)(O)O", + "O=C(O)CC[N+](=O)[O-]", + "O=C(O)CCS(=O)(=O)O", + "N[C@@H](CS(=O)(=O)O)C(=O)O", + "NC(COP(=O)(O)O)C(=O)O", + "O=S(=O)(O)CCCS(=O)(=O)O", + "CC(C)=CCc1c(-c2ccc(O)cc2O)oc2c([C@H]3C=C(C)C[C@@H](c4ccc(O)cc4O)[C@@H]3C(=O)c3ccc(O)cc3O)c(O)cc(O)c2c1=O", + "CC(C)=CC[C@]12Oc3cc(O)c([C@H]4C=C(C)C[C@H](c5ccc(O)cc5O)[C@H]4C(=O)c4ccc(O)cc4O)c(O)c3C(=O)[C@@]1(O)Oc1cc(O)ccc12", + "C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O[C@@H]4O[C@H](COC(=O)C(CC(=O)O)OC(=O)/C=C/c5ccc(O)cc5)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O", + "Cc1cnc(C(=O)N[C@H]2CCCCC/C=C\\[C@@H]3C[C@@]3(C(=O)NS(=O)(=O)C3CC3)NC(=O)[C@@H]3C[C@@H](Oc4nc5ccccc5c5ccccc45)CN3C2=O)cn1", + "OCC1OC(c2c(O)cc(C3C(c4ccc(O)cc4)OC(c4ccc(O)cc4)C3c3cc(O)c(C4OC(CO)C(O)C(O)C4O)c(O)c3)cc2O)C(O)C(O)C1O", + "O=C(OCc1cccc(O)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1(O)C(=O)C2C=CC1C1C=CC(=O)C(O)(C(=O)OCc3cccc(O)c3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C21", + "CC1=CC=C/C=C/[C@H](C)[C@@H](O)CC(=O)/C(C)=C/C[C@H](O)/C=C/[C@H](C)[C@H](O)[C@@H](C)/C=C(\\C)C(=O)c2c(O)c(C)cc3c2C(=O)C=C(NC1=O)C3=O", + "CC(C)CC1(C(=O)OCc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)CC(=O)OC(C(=O)O)CC(=O)OCC2OC(O1)C(OC(=O)/C=C/c1ccc(O)cc1)C(O)C2O", + "NCCCC[C@H](NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)/C=C/c1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O", + "CC[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]3C[C@H]3CCCCC(F)(F)c3nc4ccc(OC)cc4nc3O2)[C@@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2(C)CC2)C[C@H]1C(F)F", + "COc1c(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc2oc(-c3ccc(O)cc3)c(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(=O)c2c1O", + "CC(C)C[C@](CC(=O)OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1", + "CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccccc2)NC1=O", + "CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](C)N)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)O", + "CCCCCCCCCCCCCC/C=C/C(=O)N[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@@H](C[C@@H](O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O", + "CCCCCC(O)CC(=O)O[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OCC(O)CCCCCCCCCCCC(O)CC(=O)O)O[C@@H]2COC(C)=O)O[C@H](CO)[C@@H](O)[C@@H]1OC(C)=O", + "CC(CCCCCC(CCCCCCCCCCCC(CC(=O)O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O", + "O=C1O[C@H]2[C@@H]3OC(=O)c4cc(O)c(O)c(O)c4-c4c(cc(O)c(O)c4O)C(=O)OC[C@H]2O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]3OC(=O)c2cc(O)c(O)c3c2[C@@H]2C1=CC(=O)[C@](O)(O3)C2(O)O", + "O=C(O)C[C@@H]1C(=O)OC2[C@H]3COC(=O)c4cc(O)c(O)c(O)c4-c4c(cc(O)c(O)c4O)C(=O)O[C@@H]2[C@@H](OC(=O)c2cc(O)c(O)c4c2[C@H]1[C@H](O)C(=O)O4)[C@H](OC(=O)c1cc(O)c(O)c(O)c1)O3", + "O=C(O)C[C@@H]1C(=O)O[C@H]2[C@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@@H](OC(=O)c3cc(O)c(O)c4c3[C@H]1[C@@H](O)C(=O)O4)[C@H](OC(=O)c1cc(O)c(O)c(O)c1)O[C@@H]2COC(=O)c1cc(O)c(O)c(O)c1", + "CCn1nc(C2CC2)cc1Nc1nc(C(=O)NCCCc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)nc2[nH]c3cc(-c4c(C)noc4C)c(OC)cc3c12", + "O=C(CCCCCCC(=O)Nc1ccc([C@H]2O[C@@H](CSc3nc(-c4ccccc4)c(-c4ccccc4)o3)C[C@@H](c3ccc(CO)cc3)O2)cc1)NO", + "COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](NC(=O)OCc2ccc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)c([N+](=O)[O-])c2)[C@H](O)[C@H](C)O1", + "O=C(/C=C/c1ccccc1)OC/C=C1\\C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OCCc2ccc(O)c(O)c2)C1CC(=O)OCCc1ccc(O)c(O)c1", + "CC(=O)O[C@@H]1[C@@H](O)[C@@H](O)[C@H](O[C@H]2[C@H](Oc3c(-c4ccc(O)cc4)oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc(O)c4c3=O)O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@@H]2O)O[C@H]1C", + "CC1NC(=O)CCCNC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(C)NC(=O)C(C(C)C)NC(=O)C(C(C)c2ccccc2)NC(=O)C(C(C)C)NC1=O", + "CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)O", + "CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)C2C1O", + "CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)C[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(C(=O)O)C5CC[C@]43C)[C@@H]2C1", + "NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O", + "C/C(=C\\CC[C@@H](C)[C@H]1CC(O)[C@@]2(C)C3CC[C@H]4C(C)(C)[C@@H](OC5OCC(O)C(O)C5OC5OC(CO)C(O)C(O)C5O)CC[C@@]45C[C@@]35CC(O)[C@]12C)C(=O)O", + "C=CC(C)(O)CC/C=C(\\C)CC/C=C(\\C)COC1OC(C)C(OC2OC(C)C(OC3OC(C)C(OC4OC(C)C(OC(C)=O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C1O", + "O=C(O[C@@H]1[C@@H](O)[C@H](Oc2cc(O)c3c(c2)O[C@H](c2ccccc2)CC3=O)O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)O[C@@H]12)c1cc(O)c(O)c(O)c1", + "CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2)cc1[N+](=O)[O-]", + "Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCCCCCNC(=O)COc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)c1nnc(C)n1-2", + "C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@H]2OC(=O)/C=C/c2ccc(O)cc2)[C@H](O)[C@H](O)[C@H]1O", + "C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3c(-c4ccc(O)cc4)oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5OC(=O)/C=C/c5ccc(O)cc5)cc(O)c4c3=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O", + "CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCN(CCCCNC(=O)COc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cn3)nc2n1C1CCCC1", + "CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OCCCN3CCOCC3)c21", + "COc1ccc2cc(S(=O)(=O)N[C@H](CC(=O)N[C@H](Cc3ccc(CN4[C@H](C)CCC[C@@H]4C)cc3)C(=O)N(C)C(C)C)c3ccc4c(c3)OCO4)ccc2c1", + "COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@H](c2cc(OC)c(OC)c(OC)c2)C2CCCCC2)c2cccc(OCC(=O)O)c2)cc1OC", + "CC1OC(OC2C(C)OC(OC3C(O)C(OC4(COC(=O)/C=C/c5ccc(O)cc5)OC(CO)C(O)C4O)OC(CO)C3OC(=O)/C=C/c3ccc(O)cc3)C(O)C2O)C(O)C(O)C1O", + "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@@H](O[C@]4(CO)O[C@H](CO)[C@@H](O)[C@@H]4OC(=O)/C=C/c4ccc(O)cc4)O[C@H](CO)[C@H]3OC(=O)/C=C/c3ccc(O)cc3)O[C@H]2C)[C@H](O)[C@H](O)[C@H]1O", + "COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(CCC(=O)OC[C@H]2O[C@@H](Oc3cc(OC)c(C4OC(=O)C(C)(O)C4O)cc3CCC(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)cc1C1OC(=O)C(C)(O)C1O", + "CC[C@H](NC(=O)[C@H](C)NC)C(=O)N1C[C@@H](O)C[C@H]1Cc1c(-c2[nH]c3cc(F)ccc3c2C[C@@H]2C[C@H](O)CN2C(=O)[C@H](CC)NC(=O)[C@H](C)NC)[nH]c2cc(F)ccc12", + "CC(C)CC1NC(=O)C(C(C)c2ccccc2)NC(=O)C(C(C)C)NC(=O)C(C)NC(=O)CCCNC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(C)NC1=O", + "CC(=O)OC[C@H]1O[C@@H](O[C@@](CC(=O)OCc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)(CC(C)C)C(=O)OCc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)[C@H](O)[C@@H](O)[C@@H]1O", + "CC1(C)[C@@H](O[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12", + "CC1(C)[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12", + "CC1(CO)CC(O)C2(C)CCC3(C)C(=CCC4C5(C=O)CCC(OC6OC(C(=O)O)C(O)C(O)C6OC6OC(C(=O)O)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1", + "CNCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O)C(C)C)C(C)C", + "CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)C5CC[C@]43C)C2C1", + "CC1(CO)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)C2C1", + "CC1(C)CC[C@]2(C(=O)OC3OC(CO)C(O)C(O)C3O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](OC6OC(C(=O)O)C(O)C(O)C6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1", + "C[C@H]1[C@H](C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C(=O)O)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@H]12", + "CC[C@@H](C(=O)[C@@H](C)[C@@H](O)[C@H](C)[C@@H]1O[C@@H]([C@@H](CC)C(=O)O)CC[C@@H]1C)[C@H]1O[C@]2(C=C[C@@H](O)[C@]3(CC[C@@](C)([C@H]4CC[C@](O)(CC)[C@H](C)O4)O3)O2)[C@H](C)C[C@@H]1C", + "CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(CCCCNC(=O)COc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cn3)nc2n(C2CCCC2)c1=O", + "CC(C)(C)S(=O)(=O)c1cc2c(Nc3ccc4scnc4c3)ccnc2cc1OCCOCCOCCOCCOCC(=O)Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O", + "CCCC(=O)c1c(O)c(CC2=C(O)C(C)(C)C(=O)C(C(C)=O)=C2O)c(O)c(Cc2c(O)c(CC3=C(O)C(C)(C)C(=O)C(C(C)=O)=C3O)c(O)c(C(=O)CCC)c2O)c1O", + "COc1cc(-c2cc(=O)c3c(O)c(C4OC(CO)C(O)C(OC5OC(CO)C(O)C(O)C5OC5OC(CO)C(O)C(O)C5O)C4OC(=O)/C=C/c4ccc(O)c(O)c4)c(O)cc3o2)ccc1O", + "CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c(nc6cc(C)ccn65)c4c3C2=O)NC(=O)/C(C)=C\\C=C\\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C", + "CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\\C=C\\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C", + "C/C=C/C=C/[C@@H]1O[C@](O)([C@H](CC)C(=O)NC/C=C/C=C(\\C)[C@@H](OC)[C@@H](C)C2OC(/C=C/C=C/C=C(\\C)C(=O)c3c(O)[nH]ccc3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)C1(C)C", + "C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OC)C1CC(=O)OCC1C(C)C(O)CC1C(CO)COC(=O)CC1C(C(=O)O)=COC(OC2OC(CO)C(O)C(O)C2O)/C1=C\\C", + "CO[C@H]1C[C@H](O[C@@H]2/C(C)=C/C[C@@H]3C[C@@H](C[C@]4(CC[C@H](C)[C@@H](C5CCCCC5)O4)O3)OC(=O)[C@@H]3C=C(C)/C(=N/O)[C@H]4OC/C(=C\\C=C\\[C@@H]2C)[C@]43O)O[C@@H](C)[C@@H]1O", + "CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cc(-c4cccc(N)c4)nn3)C(=O)O[C@]12C", + "CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cnc(-c4cccnc4)c3)C(=O)O[C@]12C", + "CC[C@H](C)C1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O", + "CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O", + "CCN(CC)CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N[C@@H](CO)C(=O)OC", + "COC(=O)[C@@]1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1", + "CCOc1ccc(C[C@H]2NC(=O)CCSSC[C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)C([C@@H](C)O)NC(=O)[C@H]([C@@H](C)CC)NC2=O)cc1", + "CCC(C)C(=O)O[C@H]1[C@H](O)[C@@]2(COC(C)=O)C(CC1(C)C)C1=CCC3[C@@]4(C)CC[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)[C@@](C)(CO)C4CC[C@@]3(C)[C@]1(C)C[C@@H]2O", + "CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O", + "CCn1nc(C2CC2)cc1Nc1nc(C(=O)NCCCCNC(=O)COc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)nc2[nH]c3cc(-c4c(C)noc4C)c(OC)cc3c12", + "CNCC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(CC4=C(c5ccc(Cl)cc5)CCC(C)(C)C4)CC3)cc2)cc1S(=O)(=O)C(F)(F)F", + "Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(C(=O)COCCOCCOCCNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)Cc3ccccc3)CC2)n1", + "CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)O", + "CC(=O)OC1CC(C)(C(=O)O)CC2C3=CC(=O)C4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6OC6OC(C(=O)O)C(O)C(O)C6O)C(C)(C)C5CCC4(C)C3(C)CCC12C", + "C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@]1(O)[C@@H]2C", + "C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]2CC[C@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C3", + "Oc1cc(O)c2c(c1)O[C@@]1(c3ccc(O)c(O)c3)Oc3cc(O)c4c(c3[C@@H]2[C@H]1O)O[C@H](c1ccc(O)c(O)c1)[C@H](O)[C@H]4c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2", + "Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)[C@H]2c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@H](O)[C@H]2c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2", + "CC(C)=CCc1c(O)ccc(C(=O)[C@@H]2[C@@H](c3c(O)cc(O)c4c(=O)c(CC=C(C)C)c(-c5ccc(O)cc5O)oc34)C=C(C)C[C@H]2c2ccc(O)cc2O)c1O", + "CN(CCO)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCC([C@@H](O)c4ccccc4-c4ccc(Cl)cc4)CC3)cc2)cc1S(=O)(=O)C(F)(F)F", + "CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1", + "CC[C@H]1NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@@H](C)OC(=O)[C@H](c2ccccc2)NC(=O)[C@@H]2CC(=O)CCN2C(=O)[C@H](Cc2ccc(N(C)C)cc2)N(C)C(=O)[C@@H]2CCCN2C1=O", + "CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)CCCSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O", + "C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C", + "CC(CC[C@@]1(O)O[C@H]2C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O", + "Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)Nc1ccc(OCCOCCOCCOCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)cc1)c1nnc(C)n1-2", + "Cc1cc(C)n2c1C=C1C=CC(CCC(=O)NCCN3CCN(C/C=C/C(=O)N4CCCC(n5nc(-c6ccc(Oc7ccccc7)cc6)c6c(N)ncnc65)C4)CC3)=[N+]1[B-]2(F)F", + "O=C(O)Cc1cccc(-c2cc(CCCCCCc3ccc(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)c(-c4cccc(CC(=O)O)c4)c3)ccc2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)c1", + "CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c(c4c3C2=O)=NC2(CCN(CC(C)C)CC2)N=5)NC(=O)/C(C)=C\\C=C\\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C", + "CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C2=NC3(CCN(CC(C)C)CC3)NC2=C(NC(=O)/C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O", + "CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCN=C(N)N)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O", + "CC(C)=C[C@@H]1CO[C@]23C[C@]4(CO2)[C@H](CC[C@@H]2[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](COS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](CO)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]24C)[C@H]3[C@@]1(C)O", + "CC(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)O", + "COc1ccccc1-c1nccc(COc2ccccc2C[C@@H](Oc2ncnc3sc(-c4ccc(F)cc4)c(-c4ccc(OCCN5CCN(C)CC5)c(Cl)c4C)c23)C(=O)O)n1", + "COc1cc2c(c(OC)c1O)C(c1ccc(O)cc1)C1C(=O)OC3C(COC(=O)C1=C2)OC(CO)(OC1OC(COC(=O)/C=C/c2ccc(OC4OC(C)C(O)C(O)C4O)cc2)C(O)C(O)C1O)C3O", + "C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](OC(=O)/C=C/c3ccc(O)cc3)[C@@H](O[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O", + "CC1(C)CCC(c2ccc(Cl)cc2)=C(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(N[C@H](CCN5CCOCC5)CSc5ccccc5)c(S(=O)(=O)C(F)(F)F)c4)cc3)CC2)C1", + "CC1(C)CCC(c2ccc(Cl)cc2)=C(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(N[C@H](CCN5CCNCC5)CSc5ccccc5)c(S(=O)(=O)C(F)(F)F)c4)cc3)CC2)C1", + "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3OC(=O)/C=C/c3ccc(O)cc3)O[C@H](CO)[C@H]2OC(=O)/C=C/c2ccc(O)cc2)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H]1O", + "CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)[C@@](C)(C=O)[C@@H]5CC[C@]43C)[C@@H]2C1", + "CC(C)CCCCCCCCCC1CC(=O)NC(CC(N)=O)C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(CC(N)=O)C(=O)NC(CO)C(=O)NC(CCC(=O)O)C(=O)NC(CO)C(=O)NC(C(C)O)C(=O)N1", + "CC1OC(OC2C(O)C(C(=O)O)OC(OC3CCC4(C)C(CCC5(C)C4C=CC4=C6CC(C)(C)CC(O)C6(C)CCC45C)C3(C)C)C2OC2OCC(O)C(O)C2O)C(O)C(O)C1O", + "C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C=O)C(CC[C@]6(C)C5CC=C5C7CC(C)(C)C[C@@H](O)[C@]7(C)CC[C@]56C)C4(C)C)O[C@H](C(=O)O)[C@@H](O)[C@@H]3O)OC[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O", + "CC1OC(OC2C(OC3C(O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5C(=O)C=C5C7CC(C)(C)CC(O)[C@]7(C)CC[C@]56C)C4(C)C)OC(C(=O)O)C(O)C3O)OCC(O)C2O)C(O)C(O)C1O", + "C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](C(=O)O)O[C@@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4C6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)C3(C)C)[C@@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O", + "CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1", + "CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O[C@@H]7O[C@@H](CO)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1", + "CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O[C@@H]7O[C@@H](CO)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1", + "CC1OC(OC2C(OC3C(O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5C7CC(C)(C)CC(O)[C@]7(C)CC[C@]56C)C4(C)C)OC(C(=O)O)C(O)C3O)OCC(O)C2O)C(O)C(O)C1O", + "C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O", + "CO[C@@H]1[C@@H](OC)[C@H](C)[C@@](O)(CC(=O)O)O[C@H]1[C@H](C)[C@H]1O[C@@]2(CC[C@@](C)([C@H]3CC[C@@](C)([C@@H]4O[C@@H]([C@H]5O[C@](C)(O)[C@H](C)C[C@@H]5C)C[C@@H]4OC4C[C@H](OC)[C@@H](OC)[C@H](C)O4)O3)O2)C[C@H](O)[C@H]1C", + "O=C1CCC(N2Cc3c(C#CCCCNC(=O)c4ccc(NC(=O)[C@@H]5NC6(CCCCC6)[C@@]6(C(=O)Nc7cc(Cl)ccc76)[C@H]5c5cccc(Cl)c5F)cc4)cccc3C2=O)C(=O)N1", + "C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3c(-c4ccc(O)cc4)oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H]5OC(=O)/C=C/c5ccc(O)cc5)cc(O)c4c3=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O", + "COc1ccc(CC2C(=O)NC(C)C(=O)N(C)C3Cc4ccc(cc4)Oc4cc(ccc4OC4OC(CO)C(O)C(O)C4O)CC(C(=O)NC(C)C(=O)NC(CCC(=O)O)C(=O)N2C)N(C)C3=O)cc1", + "C/C=C1\\C(CC(=O)OC[C@H]2O[C@@H](OCCc3ccc(O)cc3)[C@H](OC(=O)CC3C(C(=O)OC)=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)/C3=C/C)[C@@H](O)[C@@H]2O)C(C(=O)OC)=CO[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O", + "CC[C@H](C)[C@H](NC(=O)[C@@H](N)CC(C)C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(N)=O", + "C=C(C)C1CCC2(C(=O)OC3OC(COC4OC(CO)C(O)C(O)C4O)C(OC4OC(C)C(O)C(O)C4O)C(O)C3O)CCC3(C(=O)O)C(CCC4C5(C)CCC(=O)C(C)(C)C5CCC43C)C12", + "CC1(C)CC2C3=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(C)C5CCC4(C)C3(C)C=CC2(C(=O)O)CC1OC1OC(CO)C(O)C(O)C1O", + "C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5[C@@H]7CC(C)(C)C[C@@H](O)[C@]7(C)CC[C@]56C)C4(C)C)O[C@H](C(=O)O)[C@@H](O)[C@@H]3O)O[C@H](C(=O)O)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O", + "C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5[C@@H]7CC(C)(C)CC(=O)[C@]7(C)CC[C@]56C)[C@@]4(C)CO)O[C@H](C(=O)O)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O", + "C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)CC[C@H](O[C@@H]7O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]7O)C(C)(C)C6CC[C@@]5(C)[C@]3(C)CC4)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O", + "C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](C(=O)O)O[C@@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4C6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)C3(C)C)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O", + "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)C3(C)C)O[C@H](C(=O)O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O", + "CC1OC(OC2C(O)C(CO)OC(OC3C(OC4CCC5(C)C(CCC6(C)C5CC=C5C7CC(C)(C)CCC7(C(=O)O)CCC56C)C4(C)C)OC(C(=O)O)C(O)C3O)C2O)C(O)C(O)C1O", + "CC1OC(OC2C(C)OC(OC3C(O)C(CO)OC(O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5C7[C@@H](C)[C@H](C)CC[C@]7(C(=O)O)CC[C@]56C(=O)O)C4(C)C)C3O)C(O)C2O)C(O)C(O)C1O", + "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3CC[C@]4(C)[C@H]5CC=C6[C@@H]7CC(C)(C)CC[C@]7(C(=O)O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)CC[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)O[C@H](C(=O)O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O", + "CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1", + "C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5[C@@H]7CC(C)(C)C[C@@H](O)[C@]7(C)CC[C@]56C)[C@@]4(C)CO)O[C@H](C(=O)O)[C@@H](O)[C@@H]3O)O[C@H](C(=O)O)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O", + "C[C@H]1[C@H](C)CC[C@]2(C(=O)OC3OC(CO)C(O)C(O)C3O)CC[C@]3(C(=O)O)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H](C)[C@H](OC7OC(CO)C(O)C(O)C7O)[C@@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@H]12", + "CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)C2C1", + "CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](OC6OC(C(=O)O)C(OC7OC(CO)C(O)C(O)C7O)C(O)C6O)C(C)(C)C5CC[C@]43C)C2C1", + "CC1(C)CC[C@]2(C(=O)OC3OC(CO)C(O)C(O)C3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](OC6OC(C(=O)O)C(O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(C)(C)C5CC[C@]43C)C2C1", + "CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(C)(C)C5CC[C@]43C)C2C1", + "C=C(C)C1CCC2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@H]3O)CCC3(C(=O)O)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C12", + "C[C@@H]1O[C@@H](OC2C(CO)OC(OCC3OC(OC(=O)[C@]45CCC(C)(C)CC4C4=CCC6[C@@]7(C)CC[C@@H](O)[C@](C)(C(=O)O)C7CC[C@@]6(C)[C@]4(C)CC5)C(O)C(O)C3O)C(O)C2O)[C@H](O)[C@H](O)[C@H]1O", + "CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1", + "CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6OC6OC(CO)C(O)C(O)C6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1", + "CC1CC[C@]2(C(=O)OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)CC[C@]3(C(=O)O)C(=CCC4[C@@]5(C)CC[C@H](OC6OC(C)C(O)C(O)C6O)C(C)(C)C5CC[C@]43C)C2C1C", + "C=C(C)[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)[C@H](C[C@@H](O)[C@@H]4[C@@]5(C)[C@@H](CC(=O)O)OC(C)(C)[C@@H]5CC[C@]43C)[C@@H]12", + "CC(=O)N[C@H]1[C@H](O[C@H]2CC[C@@]3(C)C(CC[C@]4(C)C3CC=C3C5CC(C)(C)CC[C@]5(C(=O)O)[C@H](O)C[C@]34C)C2(C)C)O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O", + "C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5[C@@H]7CC(C)(C)C[C@@H](O)[C@]7(C)CC[C@]56C)[C@@]4(C)CO)O[C@H](C(=O)O)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O", + "C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)[C@@H](CC[C@]6(C)[C@@H]5CC=C5[C@@H]7CC(C)(C)C[C@@H](O)[C@]7(C)CC[C@]56C)[C@@]4(C)CO)O[C@H](C(=O)O)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O", + "CC1(C)C[C@@H](O)[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1", + "OC[C@H]1O[C@@](CO)(OC[C@@]2(OC[C@@]3(OC[C@@]4(OC[C@@]5(OC[C@@]6(OC[C@@]7(O[C@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)O[C@H](CO)[C@@H](O)[C@@H]7O)O[C@H](CO)[C@@H](O)[C@@H]6O)O[C@H](CO)[C@@H](O)[C@@H]5O)O[C@H](CO)[C@@H](O)[C@@H]4O)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O", + "COC(=O)N[C@H](C(=O)N1CC2(CC2)C[C@H]1c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(-c4ccc5nc([C@@H]6[C@H]7CC[C@H](C7)N6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)ccc2-3)[nH]1)C(C)C", + "COC[C@H]1C[C@@H](c2ncc(-c3ccc4c(c3)COc3cc5c(ccc6[nH]c([C@@H]7CC[C@H](C)N7C(=O)[C@@H](NC(=O)OC)C(C)C)nc65)cc3-4)[nH]2)N(C(=O)[C@H](NC(=O)OC)c2ccccc2)C1", + "COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)O[C@@H](c2ccccc2)n2c-3cc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc32)[nH]1)C(C)C", + "CC(=O)OC1C(C)OC(OC2C(C)OC(OC3C(C)OC(c4c(O)cc(OC5OC(CO)C(O)C5O)c(C(=O)CCc5ccc(O)cc5)c4O)C(O)C3O)C(O)C2OC(=O)/C=C/c2ccc(O)cc2)C(O)C1O", + "CC(=O)OC1C(OC2C(C)OC(Oc3cc(O)c(C4OCC(O)C(O)C4OC4OC(C)C(O)C(O)C4O)c(O)c3C(=O)CCc3ccc(O)cc3)C(OC(=O)/C=C/c3ccc(O)cc3)C2O)OC(C)C(O)C1O", + "CSCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O", + "NC(=O)CNCCS(=O)(=O)O", + "O=S(=O)(O)CCSSCCS(=O)(=O)O", + "CCOP(=O)(O)OCC", + "O=C(O)c1nc(=O)[nH]c(=O)[nH]1", + "Nc1n[nH]c(Cl)cc1=O", + "O=c1ccnc(S)[nH]1", + "O=C(O)Cn1cncn1", + "O=C(O)Cn1cnnc1", + "O=C(O)Cn1ccnn1", + "Cn1nncc1C(=O)O", + "O=C1N[C@H](C(=O)O)CS1", + "CC1=CC(=O)NS(=O)(=O)O1", + "NC(=O)NC1NC(=O)NC1=O", + "CC(=O)Nc1nnc(S(N)(=O)=O)s1", + "O=C(O)C[C@@H](O)C(=O)O", + "O=C(O)C[C@H](O)C(=O)O", + "O=C(O)CC(O)C(=O)O", + "CC(=O)NCC(=O)O", + "N[C@@H](CC(=O)O)C(=O)O", + "N[C@H](CC(=O)O)C(=O)O", + "NCC(=O)NCC(=O)O", + "NC(=O)NCCC(=O)O", + "NC(=O)C[C@H](N)C(=O)O", + "NC(=O)NC(NC(N)=O)C(=O)O", + "O=C(O)[C@H](O)[C@@H](O)CO", + "Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(C(=O)CCCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)(C)C)CC2)n1", + "COc1cc(C)c(C(=O)OC2C(C)OC(OC3CCC(C)C4C3C=C(C)C3C(C)=CCCC(C)=CC5(C)C=C(C(=O)O)C(C)CC56OC(=O)/C(=C(\\O)C34C)C6=O)C(O)C2O)c(OC)c1", + "COc1cccc(C)c1C(=O)O[C@@H]1C[C@H](O[C@H]2[C@H](O)C[C@H](O[C@@H]3CCC[C@H]4[C@H]3C=C[C@@H]3CCCC/C=C/[C@H]5C=C(C(=O)O)[C@@H](C)C[C@@]56OC(=O)C(=C6O)OC(=O)[C@@]34C)O[C@@H]2C)O[C@H](C)[C@H]1O", + "CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O", + "CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O", + "CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)O", + "NC(N)=NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCN=C(N)N)C(=O)O", + "CCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@H]([C@H](O)CC(N)=O)NC(=O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O", + "CO[C@@H](C[C@@H]1CC[C@@H](C)[C@](O)(C(=O)C(=O)N2CCCC[C@H]2C(=O)O)O1)/C(C)=C/C=C/C=C/[C@@H](C)C[C@@H](C)C(=O)[C@H](OC)[C@H](O)/C(C)=C/[C@@H](C)C(=O)/C=C/[C@H](C)C[C@@H]1CC[C@@H](O)[C@H](OC)C1", + "CCC(C)CCCCCCCCCCC1CC(=O)NC(CC(N)=O)C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(CC(N)=O)C(=O)NC(CCC(N)=O)C(=O)N2CCCC2C(=O)NC(CC(N)=O)C(=O)NC(CO)C(=O)N1", + "C=C1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(COC7OCC(O)C(OC8OCC(O)C(O)C8O)C7O)C(OC7OCC(O)C(O)C7O)C(O)C6O)C(C)(C)C5CCC43C)C2C1C", + "CCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@H]([C@H](O)CC(N)=O)NC(=O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O", + "C[C@H](CC[C@@]1(O)O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O", + "CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCCNC(=O)[C@H](CCCN=C(N)N)NC(=O)OCc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cccnc1)C(=O)O", + "C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]7O)[C@](C)(C(=O)O)C6CC[C@@]5(C)[C@]3(C)CC4)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O", + "C[C@@H]1O[C@@H](O[C@H]2[C@@H](OC(=O)[C@]34CCC(C)(C)CC3C3=CCC5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(C(=O)O)C6CC[C@@]5(C)[C@]3(C)CC4)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O", + "CC(=O)OC[C@@]12[C@H](O)C[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@](C)(CO)C5CC[C@]43C)[C@@H]1CC(C)(C)[C@@H](OC(C)=O)[C@@H]2O", + "CC1(C)CC[C@]2(C(=O)O)[C@H](O)C[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1", + "CO[C@@H]1[C@@H](C)O[C@@H](Oc2cc3cc4c(c(O)c3c(O)c2C)C(=O)[C@@H](O[C@H]2C[C@@H](OC3C[C@@H](O[C@H]5C[C@](C)(O)[C@H](O)[C@@H](C)O5)[C@@H](O)[C@@H](C)O3)[C@H](O)[C@@H](C)O2)[C@H]([C@H](OC)C(=O)[C@@H](O)[C@@H](C)O)C4)C[C@H]1O[C@H]1C[C@@H](O)[C@H](O)[C@@H](C)O1", + "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5[C@@H]7CC(C)(C)CC[C@]7(C(=O)O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)CC[C@]56C)C4(C)C)O[C@H](C(=O)O)[C@@H](O)[C@@H]3O)OC[C@H]2O)[C@H](O)[C@H](O)[C@H]1O", + "C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CC(O)C(O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)C(C)(C(=O)O)C6CCC5(C)C3(CO)CC4)O[C@H](C)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O", + "CC(C)CCCCCCCCC[C@@H]1CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O1", + "C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O[C@H]4[C@H](OC5CCC6(C)C(CCC7(C)C6CC=C6C8CC(C)(C(=O)O)CCC8(C)CCC67C)C5(C)C)O[C@H](C(=O)O)[C@@H](O)[C@@H]4O)O[C@H](C(=O)O)[C@H](O)[C@@H]3O)O[C@H](C(=O)O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O", + "CC(=O)OC(C)C(C)C(=O)OC[C@@]12[C@H]3C[C@]4(C)C(=CC[C@@H]5[C@@]6(C)CC[C@H](O[C@@H]7O[C@H](C(=O)O)[C@@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(CO)[C@@H]6CC[C@]54C)[C@@H]1CC(C)(C)[C@H](O3)[C@@H]2O", + "CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCC(=O)N1)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(N)=O", + "CC(=C\\C(=O)O)/C=C(\\C)CC(C)CCCCC(OC(=O)C(CO)C(CCCCC(C)C/C(C)=C/C(C)=C/C(=O)O)OC(=O)/C=C(C)/C=C(\\C)CC(C)CCCCC(O)C(CO)C(=O)O)C(CO)C(=O)O", + "CC(=O)O[C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O[C@H]4[C@H](O[C@H]5CC[C@@]6(C)C(CC[C@]7(C)C6CC=C6[C@@H]8CC(C)(C)CC[C@]8(C(=O)O)CC[C@]67C)[C@]5(C)CO)O[C@H](CO)[C@@H](O)[C@@H]4O)OC[C@@H](O)[C@@H]3O)O[C@H]2C)OC[C@H]1O", + "C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)C3(C)C)O[C@@H]2C(=O)O)[C@H](O)[C@H](O)[C@H]1O", + "CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)C2C1", + "CC1(C)CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(OC7OC(CO)C(O)C(O)C7O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(C)(C)C5CCC43C)C2C1", + "C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C", + "CC(=O)O[C@@H]1[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](OC(=O)[C@]23CCC(C)(C)C[C@H]2C2=CCC4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(C(=O)O)C5CC[C@@]4(C)[C@]2(C)CC3)O[C@@H]1C", + "C/C=C(\\C)C(=O)OC1[C@H](OC(C)=O)C2(CO)C(CC1(C)C)C1=CCC3C4(C)CCC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@](C)(CO)C4CCC3(C)[C@]1(C)C[C@H]2O", + "C/C=C(\\C)C(=O)O[C@H]1[C@H](O)[C@]2(COC(C)=O)[C@H](O)C[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@](C)(CO)C5CC[C@]43C)[C@@H]2CC1(C)C", + "C/C=C(\\C)C(=O)O[C@H]1[C@H](O)[C@]2(COC(C)=O)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2CC1(C)C", + "C/C=C(/C)C(=O)O[C@H]1[C@H](OC(C)=O)[C@]2(CO)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2CC1(C)C", + "C/C=C(\\C)C(=O)O[C@H]1[C@H](OC(C)=O)[C@]2(CO)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2CC1(C)C", + "C/C=C(/C)C(=O)O[C@H]1[C@H](O)[C@]2(COC(C)=O)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2CC1(C)C", + "CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CCCCN)[C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)O", + "CO[C@H]1[C@H](O)C[C@H](O[C@@H]2C[C@H](Oc3cc4cc5c(c(O)c4c(O)c3C)C(=O)[C@@H](O[C@H]3C[C@@H](OC4C[C@@H](O[C@H]6C[C@](C)(O)[C@H](OC(C)=O)[C@@H](C)O6)[C@@H](O)[C@@H](C)O4)[C@H](O)[C@@H](C)O3)[C@H]([C@H](OC)C(=O)[C@@H](O)[C@@H](C)O)C5)O[C@H](C)[C@H]2OC(C)=O)O[C@@H]1C", + "C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(CO)C6[C@H](O)C[C@@]5(C)[C@]3(C)C[C@H]4O)O[C@@H](CO)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@H]2OC[C@](O)(CO)[C@H]2O)[C@H]1O", + "C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@](CO)(C(=O)O)C6CC[C@@]5(C)[C@]3(C)C[C@H]4O)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H]1O", + "C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)C(CO)(CO)[C@@H]6CC[C@@]5(C)[C@]3(C)C[C@H]4O)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H]1O", + "C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(CO)C6[C@H](O)C[C@@]5(C)[C@]3(C)C[C@H]4O)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@H]2OC[C@](O)(CO)[C@H]2O)[C@H]1O", + "CN=C(N)NCCCCC/C=C(/C)CC(C)C1OC(=O)C(C)C(O)/C=C/C(C)C(O)CC(O)C(C)C(O)CCC(C)C(O)CC2(O)OC(CC(OC(=O)CC(=O)O)CC(O)CC(O)C(C)C(O)/C(C)=C/CCC1C)CC(O)C2O", + "C/C=C(/C)C(=O)OC1CC(C)(C)CC2C3=CCC4C5(C)CCC(O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(C)(C)C5CCC4(C)C3(C)C(O)C(O)C12CO", + "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](OC(=O)[C@]56CCC(C)(C)C[C@H]5C5=CCC7[C@@]8(C)C[C@H](O)[C@H](O[C@@H]9O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]9O)[C@@](C)(CO)C8[C@H](O)C[C@@]7(C)[C@]5(C)CC6)OC[C@H](O)[C@@H]4O)O[C@H]3C)OC[C@H]2O)[C@H](O)[C@H](O)[C@H]1O", + "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](OC(=O)[C@]56CCC(C)(C)C[C@H]5C5=CCC7[C@@]8(C)C[C@H](O)[C@H](O[C@@H]9O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]9O)[C@@](C)(CO)C8[C@H](O)C[C@@]7(C)[C@]5(C)C[C@H]6O)O[C@@H](CO)[C@@H]4O)O[C@H]3C)OC[C@H]2O)[C@H](O)[C@H](O)[C@H]1O", + "C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)C(CO)(CO)[C@@H]6CC[C@@]5(C)[C@]3(C)C[C@H]4O)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O", + "CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2OC[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C", + "CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C", + "CC(C)C[C@H](NC(=O)[C@@H](COC(C)(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)NNC(N)=O", + "CO[C@@H]1[C@@H](C)O[C@@H](Oc2cc3cc4c(c(O)c3c(O)c2C)C(=O)[C@@H](O[C@H]2C[C@@H](OC3C[C@@H](O[C@H]5C[C@](C)(O)[C@H](OC(=O)C(C)C)[C@@H](C)O5)[C@@H](O)[C@@H](C)O3)[C@H](O)[C@@H](C)O2)[C@H]([C@H](OC)C(=O)[C@@H](O)[C@@H](C)O)C4)C[C@H]1O[C@H]1C[C@@H](O)[C@H](OC(C)=O)[C@@H](C)O1", + "C/C=C(\\C)C(=O)O[C@H]1[C@H](OC(C)=O)[C@]2(CO)[C@H](O)[C@H](O)[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7OC[C@H](O)[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2CC1(C)C", + "C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)C34CCC5(C)C(=CCC6C7(C)CC(O)C(O[C@@H]8O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]8O)C(C)(C(=O)O)C7CCC65C)C3CC(C)(C)CC4O)O[C@H](C)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O", + "CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(C(=O)O)C5CC[C@]43C)[C@@H]2C1", + "CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@H](O)C[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(C(=O)O)C5CC[C@]43C)[C@@H]2C1", + "CSCCC(O)C(=O)O", + "O=C[C@H](O)[C@@H](O)[C@@H](O)CO", + "O=C[C@H](O)[C@H](O)[C@H](O)CO", + "C[S+]([O-])CCC(N)C(=O)O", + "C[S+]([O-])CC[C@H](N)C(=O)O", + "CC(=O)NCCCS(=O)(=O)O", + "O=C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O", + "CP(=O)(O)CCC(N)C(=O)O", + "OC[C@@H](O)C(O)[C@@H](O)CO", + "OC[C@H](O)C(O)[C@@H](O)CO", + "OC[C@@H](O)C(O)[C@H](O)CO", + "NCCCNCCSP(=O)(O)O", + "O=C(O)c1cc(Cl)c(Cl)s1", + "O=C(O)c1csc(C(F)(F)F)n1", + "O=C(O)c1cc(C(F)(F)F)ns1", + "O=C(O)c1ncsc1C(F)(F)F", + "O=C(O)c1ocnc1C(F)(F)F", + "O=C(O)c1cc(C(F)(F)F)no1", + "O=C(O)c1coc(C(F)(F)F)n1", + "O=C(O)c1ncoc1C(F)(F)F", + "N#Cc1nc(F)c[nH]c1=O", + "O=C(O)c1cc(Br)c(Br)[nH]1", + "O=C(O)c1ccc(Br)s1", + "O=C(O)c1nn(C(F)F)cc1Cl", + "O=C(O)c1ccc(Cl)s1", + "O=C(O)c1cc(Cl)cs1", + "O=C(O)C(F)(F)c1nccs1", + "O=C(O)c1ocnc1C(F)F", + "O=C(O)c1[nH]ncc1C(F)(F)F", + "O=C(O)c1nc[nH]c1C(F)(F)F", + "Nc1nc(C(=O)O)c(C(F)(F)F)s1", + "O=C(O)c1cc(F)cs1", + "O=C(O)c1ccc(F)s1", + "O=C(O)c1cc(S(=O)(=O)F)cs1", + "Nc1nnc(Sc2ncc([N+](=O)[O-])s2)s1", + "O=c1cc(O)c(Cl)c[nH]1", + "O=C(O)c1cc(F)c[nH]1", + "O=C(O)c1ccc(=O)[nH]n1", + "O=C(O)c1cn[nH]c(=O)c1", + "O=C(O)c1cnc[nH]c1=O", + "O=C(O)c1c[nH]ncc1=O", + "O=C(O)c1n[nH]ccc1=O", + "O=C(O)c1c[nH]c(=O)cn1", + "O=C(O)c1cc(=O)[nH]c(=O)[nH]1", + "O=C(O)c1c[nH]c(=O)[nH]c1=O", + "c1ncc2[nH]cnc2n1", + "O=c1nc[nH]c2nc[nH]c12", + "O=c1nc2[nH][nH]cc-2c(=O)[nH]1", + "O=c1[nH]c(=O)c2[nH]cnc2[nH]1", + "Sc1ncnc2nc[nH]c12", + "CSc1nc2nnc([N+](=O)[O-])c(=O)n2[nH]1", + "Cn1nnc(C(=O)O)c1C(F)F", + "Cc1[nH]nc(C(=O)O)c1F", + "Nc1ncnc2nc[nH]c12", + "Nc1nc(=O)n2ccnc2[nH]1", + "Cc1nocc1C(=O)O", + "O=C(O)c1csc(CO)n1", + "COc1cc(C(=O)O)sn1", + "Cn1cc(C(=O)O)[nH]c1=O", + "Cn1c(C(=O)O)c[nH]c1=O", + "Cn1[nH]cc(C(=O)O)c1=O", + "O=c1[nH]cc(CO)c(=O)[nH]1", + "O=C1C[C@@H](C(=O)O)NC(=O)N1", + "Cc1cc(=O)nc(S)[nH]1", + "C=C(CC(=O)O)C(=O)O", + "C/C(=C/C(=O)O)C(=O)O", + "O=C(O)CCC(=O)C(=O)O", + "O=C(O)CCn1ccnn1", + "Cn1ncnc1CC(=O)O", + "Cc1nnn(C)c1C(=O)O", + "Cn1nncc1CC(=O)O", + "O=C(O)CCn1cncn1", + "CCn1nncc1C(=O)O", + "O=C1CC(C(=O)O)CN1", + "O=C1CC[C@@H](C(=O)O)N1", + "Cc1ccc(S(=O)(=O)NO)o1", + "NC(=O)NC(CC(=O)O)C(=O)O", + "N[C@@H](CNC(=O)C(=O)O)C(=O)O", + "CC(=O)N=c1sc(S(N)(=O)=O)nn1C", + "O=C(O)C1(O)CCOC1", + "CC(CC(=O)O)C(=O)O", + "CCC(C(=O)O)C(=O)O", + "CC(C)(C(=O)O)C(=O)O", + "O=C(O)C1CCS(=O)(=O)C1", + "O=C(O)C1CC(O)CN1", + "O=C(O)[C@H]1C[C@@H](O)CN1", + "NC(CCC(=O)O)C(=O)O", + "N[C@@H](CCC(=O)O)C(=O)O", + "CC(=O)OC[C@H](N)C(=O)O", + "CN[C@H](CC(=O)O)C(=O)O", + "O=C(O)CN1CCCS1(=O)=O", + "CS(=O)(=O)N1CC(C(=O)O)C1", + "C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C", + "CC(=O)OC1C(OC(=O)C(C)C)C2(CO)C(CC1(C)C)C1=CCC3C4(C)CCC(OC5OC(C)C(OC6OC(C(=O)O)C(O)C(OC7OC(CO)C(O)C(O)C7OC7OC(CO)C(O)C(O)C7O)C6O)C(O)C5O)C(C)(C)C4CCC3(C)C1(C)C(O)C2O", + "CC1OC(OC2C(CO)OC(OCC3OC(OC(=O)C45CCC(C)(C)CC4C4=CCC6C7(C)CCC(OC8OC(C(=O)O)C(O)C(OC9OC(CO)C(O)C(O)C9O)C8O)C(C)(C)C7CCC6(C)C4(C)CC5)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O", + "C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CCC6[C@@]7(C)C[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@](C)(C(=O)O)C7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O", + "CC1(C)CC2C3=CCC4C5(C)CCC(OC6OC(CO)C(O)C(OC7OC(CO)C(O)C(OC8OC(CO)C(O)C(OC9OC(COC%10OC(CO)C(O)C(O)C%10O)C(O)C(O)C9O)C8O)C7O)C6O)C(C)(C)C5CCC4(C)C3(C)CCC2(C(=O)O)CC1O", + "CC(=O)O[C@@H]1[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](OC(=O)[C@]23CCC(C)(C)C[C@H]2C2=CCC4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(C(=O)O)C5CC[C@@]4(C)[C@]2(C)CC3)O[C@@H]1C", + "CCC(C)(OC(C)=O)C(=O)O[C@H]1[C@H](OC(C)=O)[C@]2(CO)[C@H](O)[C@H](O)[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7OC[C@H](O)[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2CC1(C)C", + "CC(=O)O[C@@H]1C[C@]2(C)[C@@]3(CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](OC7OC(CO)C(O)C(O)[C@H]7O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O[C@@H]7OC[C@](O)(CO)[C@H]7O)[C@H]6OC6OC(CO)C(O)C(O)C6O)C(C)(C)C5CC[C@]42C)OC[C@@]12CCC(C)(C)CC23", + "C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C", + "CC(=O)O[C@@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](OC(=O)[C@]23CCC(C)(C)C[C@H]2C2=CCC4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(C(=O)O)C5CC[C@@]4(C)[C@]2(C)CC3)O[C@@H]1C", + "CC(=O)O[C@@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](OC(=O)C23CCC4(C)C(=CCC5C6(C)CC(O)C(O[C@@H]7O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]7O)C(C)(C(=O)O)C6CCC54C)C2CC(C)(C)CC3O)O[C@@H]1C", + "CC1OC(OC2C(C)OC(OC3C(OC(=O)C45CCC(C)(C)CC4C4=CCC6C7(C)CCC(OC8OC(C(=O)O)C(O)C(O)C8OC8OC(CO)C(O)C(OC9OC(C)C(O)C(O)C9O)C8O)C(C)(CO)C7CCC6(C)C4(C)CC5)OC(CO)C(O)C3O)C(O)C2O)C(O)C(O)C1O", + "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5[C@@H]7CC(C)(C)CC[C@]7(C(=O)O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7O[C@@H](C)[C@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@@H](O)[C@H]7O)CC[C@]56C)[C@@]4(C)CO)O[C@H](C(=O)O)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O", + "C/C=C(/C)C(=O)OC1C(OC(C)=O)C23C(O)OC4(CCC5C6(C)CCC(OC7OC(C(=O)O)C(O)C(OC8OC(CO)C(O)C(O)C8OC8OC(C)C(O)C(O)C8OC8OCC(O)C(O)C8O)C7OC7OC(CO)C(O)C(O)C7O)C(C)(C)C6CCC5(C)C4(C)CC2OC(C)=O)C3CC1(C)C", + "C/C=C(/C)C(=O)O[C@H]1[C@H](OC(=O)/C(C)=C\\C)[C@@]23[C@H](O)C[C@]4(C)[C@@](CCC5[C@@]6(C)CC[C@H](O[C@@H]7O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O)[C@H]8O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)C(C)(C)C6CC[C@]54C)(O[C@H]2O)[C@@H]3CC1(C)C", + "CC1=NCC[C@@H](C(=O)O)N1", + "NC(=O)N[C@@H](CCC(=O)O)C(=O)O", + "CC(C)(C)n1nnc(C(=O)O)n1", + "O=C(O)C[C@H](NC(=O)CP(=O)(O)O)C(=O)O", + "O=C(O)C1(O)CCOCC1", + "COC1(C(=O)O)CCOC1", + "CC(C)(CC(=O)O)C(=O)O", + "CC(CCC(=O)O)C(=O)O", + "O=C(O)CCCCC(=O)O", + "CC(CC(=O)O)CC(=O)O", + "CC(O)(CC(=O)O)CC(=O)O", + "COC1(C(=O)O)CCS(=O)(=O)C1", + "O=C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)O", + "O=C(O)[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O", + "O=C(O)[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O", + "O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O", + "N[C@H](CO)Cc1cnc[nH]1", + "CC1(C(=O)O)CC(O)CN1", + "CC(=O)NCCCC(=O)O", + "C=CC[S+]([O-])C[C@H](N)C(=O)O", + "CSCC[C@H](NC=O)C(=O)O", + "CS(=O)(=O)N1CCCC1C(=O)O", + "O=C(O)CCN1CCCS1(=O)=O", + "O=C(O)CN1CCCCS1(=O)=O", + "CCS(=O)(=O)N1CC(C(=O)O)C1", + "O=C(O)CCC(CP(=O)(O)O)C(=O)O", + "NCCCC(N)(C(=O)O)C(F)F", + "NCCC[C@](N)(C(=O)O)C(F)F", + "CC(O)(CCO)CC(=O)O", + "C[C@@H]1O[C@@H](O)[C@H](O)[C@H](O)[C@H]1O", + "OCC1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O", + "O=C[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO", + "OC[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O", + "OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O", + "OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O", + "O=C(CO)[C@@H](O)[C@H](O)[C@@H](O)CO", + "OC1C(O)C(O)C(O)C(O)C1O", + "O=C[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO", + "O=C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO", + "OCC1(O)OC[C@@H](O)[C@H](O)[C@@H]1O", + "O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO", + "NC(=O)NCCC[C@H](N)C(=O)O", + "N[C@@H](CSCCCO)C(=O)O", + "O=S(=O)(O)NC1CCCCC1", + "O=C(CO)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O", + "O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O", + "NCC(O)CCC(N)C(=O)O", + "OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO", + "OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)CO", + "OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO", + "OC[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO", + "CS(=O)(=O)OC[C@H](O)[C@@H](O)COS(C)(=O)=O", + "O=S(=O)(O)CCNC(CO)(CO)CO", + "Oc1c(Cl)cc(Br)cc1Br", + "O=C(O)c1cc(Cl)nc(Cl)c1", + "O=C(O)c1cncc(C(F)(F)F)n1", + "O=C(O)c1nccc(C(F)(F)F)n1", + "O=C(O)c1ccc(C(F)(F)F)o1", + "Oc1cc(O)c(Br)c(O)c1Br", + "O=C(O)Cn1cc(Cl)c(C(F)(F)F)n1", + "Cn1nc(C(=O)O)c(Cl)c1C(F)(F)F", + "O=C(O)Cc1nc(C(F)(F)F)cs1", + "Cc1nc(C(F)(F)F)sc1C(=O)O", + "Cc1noc(C(F)(F)F)c1C(=O)O", + "Cc1nc(C(F)(F)F)c(C(=O)O)o1", + "O=C(O)c1cc(F)c[nH]c1=O", + "O=C(O)c1c[nH]cc(F)c1=O", + "C#Cc1c[nH]c(=O)[nH]c1=O", + "O=C(O)c1csc2cncn12", + "O=C(O)c1ccc(C(=O)O)o1", + "Cc1sc(C(=O)O)cc1Br", + "Oc1cc(O)c(Br)c(O)c1", + "Cc1csc(C(F)(F)C(=O)O)n1", + "Cc1noc(C(F)F)c1C(=O)O", + "O=C(O)Cc1coc(C(F)F)n1", + "Cn1nc(C(F)(F)F)cc1C(=O)O", + "Cn1cc(C(=O)O)c(C(F)(F)F)n1", + "Cn1ncc(C(F)(F)F)c1C(=O)O", + "Cc1[nH]nc(C(F)(F)F)c1C(=O)O", + "O=C(O)Cn1ccc(C(F)(F)F)n1", + "Cn1ncc(C(=O)O)c1C(F)(F)F", + "O=C(O)Cc1cc(C(F)(F)F)n[nH]1", + "O=C(O)CN1N=C(C(F)(F)F)CC1=O", + "O=C(O)c1ccncc1", + "O=C(O)c1ncccc1O", + "O=C(O)c1ccc[n+]([O-])c1", + "NS(=O)(=O)c1cc(Cl)c(Cl)c(S(N)(=O)=O)c1", + "Cc1[nH]nc(C(F)F)c1C(=O)O", + "Cn1nc(C(F)F)cc1C(=O)O", + "Cc1cc(C(=O)O)n(C(F)F)n1", + "Cn1ncc(C(=O)O)c1C(F)F", + "Cc1cc(C(=O)O)nn1C(F)F", + "O=C(O)Cn1ccc(C(F)F)n1", + "Cn1cc(C(=O)O)c(C(F)F)n1", + "CCn1nnc(C(=O)O)c1C(F)(F)F", + "O=C(O)/C=C\\c1cnc[nH]1", + "O=C(O)c1snnc1C1CC1", + "Cn1nc(C(=O)O)ccc1=O", + "Cc1cc(=O)c(C(=O)O)n[nH]1", + "O=C(O)Cn1cccnc1=O", + "O=C(O)Cn1cnccc1=O", + "Cn1c(=O)[nH]c(=O)c2[nH]cnc21", + "Cn1c(=O)[nH]c2nc[nH]c2c1=O", + "Cn1c(=O)[nH]c2[nH]c(=O)[nH]c2c1=O", + "NC(=O)N/N=C/c1ccc([N+](=O)[O-])o1", + "O=C(O)/C=C/C=C/C(=O)O", + "O=S(=O)(O)c1cc(O)ccc1O", + "O=C(O)/C=C(\\CC(=O)O)C(=O)O", + "O=C(O)/C=C(/CC(=O)O)C(=O)O", + "O=C1C[C@@](O)(C(=O)O)[C@@H](C(=O)O)O1", + "Cc1nn(CC(=O)O)cc1Cl", + "CC(C(=O)O)n1cc(Cl)cn1", + "CCc1[nH]nc(C(=O)O)c1Cl", + "O=C(O)CCn1cc(Cl)cn1", + "Cc1c(Cl)cnn1CC(=O)O", + "CCn1ncc(Cl)c1C(=O)O", + "O=C(O)C1CCOC1C(F)(F)F", + "O=C(O)C1(n2nccn2)CC1", + "CNc1cnc(C(=O)O)cn1", + "OCc1ccc(O)cn1", + "CCc1ncsc1C(=O)O", + "Cc1nsc(C)c1C(=O)O", + "COCc1ncc(C(=O)O)s1", + "CC(O)c1ncc(C(=O)O)s1", + "Nc1ccccc1S(=O)(=O)O", + "NC(N)=NC(=O)c1nc(Cl)c(N)nc1N", + "CCc1cc(C(=O)O)n[nH]1", + "Cn1nccc1CC(=O)O", + "CCc1ncc(C(=O)O)[nH]1", + "CCn1nccc1C(=O)O", + "Cc1cnn(CC(=O)O)c1", + "O=C(O)CCn1ccnc1", + "Cc1cnn(C)c1C(=O)O", + "Cn1cncc1CC(=O)O", + "CCCc1nnsc1C(=O)O", + "CC(C)c1nnsc1C(=O)O", + "CCn1[nH]c(C(=O)O)cc1=O", + "Cn1cc(C(O)C(=O)O)cn1", + "Cn1cncc1C(O)C(=O)O", + "CCn1c(C(=O)O)c[nH]c1=O", + "O=C(O)Cn1nnnc1C1CC1", + "CCOC(=O)/C=C/C(=O)O", + "O=C(O)C1C2CS(=O)(=O)CC21", + "O=C(O)CCCC(=O)C(=O)O", + "O=C[C@H](O)[C@H]1OC(=O)[C@@H](O)[C@H]1O", + "O=C(O)CC(CC(=O)O)C(=O)O", + "O=C(O)CC(O)(CC(=O)O)C(=O)O", + "O=C(O)CC(C(=O)O)C(O)C(=O)O", + "O=C(O)C1CN(CC(F)F)C1", + "CCn1nnc(C)c1C(=O)O", + "Cn1cc(CCC(=O)O)nn1", + "N[C@@H](Cc1cnc[nH]1)C(=O)O", + "CC(=O)N1CSCC1C(=O)O", + "CC(=O)N[C@@H](CC(=O)O)C(=O)O", + "O=C1O[C@H]([C@@H](O)CO)C(O)=C1OP(=O)(O)O", + "Brc1c(Br)c(Br)c2n[nH]nc2c1Br", + "O=C(O)c1c(C(F)(F)F)noc1C(F)(F)F", + "CC1OC(O[C@@H]2[C@@H](O)[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)CC[C@H](O[C@@H]7O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@@](C)(C=O)C6CC[C@@]5(C)[C@]3(C)C[C@H]4O)O[C@H](C)[C@@H]2OC2OC(C)C(OC3OCC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O", + "CC1OC(O[C@@H]2[C@H](O)[C@@H](OC3OC(CO)C(O)C(O)C3O)[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)CC[C@H](O[C@@H]7O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@@](C)(C=O)C6CC[C@@]5(C)[C@]3(C)C[C@H]4O)O[C@@H]2C)C(O)C(O)C1OC1OCC(O)C(O)C1O", + "C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)CC[C@H](O[C@@H]7O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@@](C)(C=O)C6CC[C@@]5(C)[C@]3(C)C[C@H]4O)O[C@H](C)[C@H](O[C@@H]3O[C@H](C)[C@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O", + "COc1ccc(/C=C/C(=O)O[C@@H]2[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O[C@@H]4OC[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@@H](O)[C@H]3O)[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(C(=O)O)[C@@H]6CC[C@@]5(C)[C@]3(CO)CC4)O[C@@H]2C)cc1", + "CC(=O)O[C@@H]1[C@H](O)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](OC(=O)[C@]23CCC(C)(C)C[C@H]2C2=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@@](C)(C=O)C5CC[C@@]4(C)[C@]2(C)CC3)O[C@@H]1C", + "O=C(O)C1CCN(CC(F)(F)F)C1", + "Cc1ncc(S(=O)(=O)N(C)CC(=O)O)s1", + "CCCc1cc(=O)nc(S)[nH]1", + "CC(=O)CC(=O)CCC(=O)O", + "O=C(O)C1=C[C@@H](O)[C@@H](O)[C@H](O)C1", + "COC(=O)CC(O)(CC(=O)O)C(=O)O", + "COC(=O)C(O)(CC(=O)O)CC(=O)O", + "CC(=O)NCCc1cnc[nH]1", + "Cc1nnc(CCC(=O)O)n1C", + "Cc1nc(C)n(CCC(=O)O)n1", + "CC(C)C(C(=O)O)c1ncn[nH]1", + "Cn1cncc1C[C@H](N)C(=O)O", + "Cn1cnc(C[C@H](N)C(=O)O)c1", + "NC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O", + "O=C1CCCCC(C(=O)O)N1", + "CC(=O)N1CCC(C(=O)O)C1", + "O=C(O)CNC(=O)C1CCC1", + "O=C(O)CC1CCCC(=O)N1", + "CC1CC1C(=O)NCC(=O)O", + "CN(C)C(=O)C1(C(=O)O)CC1", + "CN1C(=O)CCC1CC(=O)O", + "CCN1CC(C(=O)O)CC1=O", + "O=C(O)CCC1CCC(=O)N1", + "O=C(O)CC1CCC(=O)NC1", + "CC(C(=O)O)C1CCC(=O)N1", + "CNC(=O)C1(C(=O)O)CCC1", + "CC1(C)SC[C@H](C(=O)O)NC1=O", + "CC(=O)N1C[C@H](O)C[C@@H]1C(=O)O", + "CC(=O)N1C[C@@H](O)C[C@@H]1C(=O)O", + "CC(=O)N1CC(OCC(=O)O)C1", + "CC(=O)N1C[C@H](O)C[C@H]1C(=O)O", + "N[C@]1(C(=O)O)CC[C@H](C(=O)O)C1", + "O=C(O)[C@@H]1[C@H]2CCCN(C2)S1(=O)=O", + "O=C(O)C12CCCN1S(=O)(=O)CC2", + "O=C(O)C12CCCN(CC1)S2(=O)=O", + "CC(=O)N[C@@H](CSC(C)=O)C(=O)O", + "CCOC(=O)N1CSCC1C(=O)O", + "CC(=O)N[C@@H](CCC(=O)O)C(=O)O", + "NCC(=O)N1CCC[C@H]1C(=O)O", + "O=C(O)CNC(=O)[C@@H]1CCCN1", + "N[C@@H](CCC(=O)NCC(=O)O)C(=O)O", + "O=C(O)C(O)C1CCOCC1", + "CCOC1(C(=O)O)CCOC1", + "COC(C(=O)O)C1CCOC1", + "CC(O)(C(=O)O)C1CCOC1", + "O=C(O)C1(CO)CCOCC1", + "O=C(O)CCCCCC(=O)O", + "CC(CCC(=O)O)CC(=O)O", + "CC(C)(CC(=O)O)CC(=O)O", + "CC1CC(C(=O)O)CCS1(=O)=O", + "O=C(O)CC1CCCS(=O)(=O)C1", + "O=C(O)C1CCCCCS1(=O)=O", + "O=C(O)C1(O)C[C@@H](O)C(O)[C@H](O)C1", + "CC(=O)N[C@H](C(=O)O)C(C)C", + "CC(C)CC(=O)NCC(=O)O", + "CSCCC(NC(C)=O)C(=O)O", + "CSCC[C@H](NC(C)=O)C(=O)O", + "CO[C@@H]1C[C@@H](C(=O)O)N(S(C)(=O)=O)C1", + "O=C(O)CCS(=O)(=O)N1CCOCC1", + "CC(C)[C@H](NC(=O)CN)C(=O)O", + "NC(CCCC(N)C(=O)O)C(=O)O", + "CCC(C)(C)N=C(N)NC#N", + "O=C(O)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO", + "CC(N)=NCCC[C@H](N)C(=O)O", + "NC(=O)NCCCC[C@H](N)C(=O)O", + "COC(=O)[C@@H](N)CCCN=C(N)N[N+](=O)[O-]", + "CN=C(N)NCCC[C@H](N)C(=O)O", + "NC(N)=NCCCC[C@H](N)C(=O)O", + "OC[C@@H](O)[C@@H](O)C(O)[C@H](O)[C@@H](O)CO", + "CCCCP(=O)(O)CCCN", + "O=C(O)c1c(Br)cc(Br)c(O)c1Br", + "O=C(O)c1ncc(C(F)(F)F)cc1Cl", + "O=C(O)c1c(I)cc(I)c(O)c1I", + "O=C(O)c1cc(F)c(O)c(Cl)c1", + "O=C(O)c1cc(F)cc(Cl)c1O", + "O=C(O)c1cnc2ncc(Cl)cn12", + "O=c1[nH]c2cc(Cl)ccc2o1", + "O=C(O)c1cc2cc(Cl)sc2[nH]1", + "O=C(O)c1cnc2ncnn2c1C(F)F", + "O=C(O)c1ccc(C(F)(F)F)[nH]c1=O", + "O=C(O)c1cc(C(F)(F)F)c[nH]c1=O", + "Cn1nc(C(F)(F)F)c(C(=O)O)c1C(F)(F)F", + "O=C(O)c1ncnc2sccc12", + "O=C(O)c1ccc2nsnc2c1", + "O=C(O)c1ccnc2ncsc12", + "O=c1oc2cc(O)ccc2s1", + "O=C(O)c1cc(=O)cc(C(=O)O)o1", + "O=C(O)c1ccc(Cl)cc1O", + "O=C(O)c1ccc(C(F)F)nc1", + "O=C(O)c1cccc(OC(F)F)n1", + "Nc1ccc(C(F)(F)F)nc1C(=O)O", + "Cc1cc(C(=O)O)nc(C(F)(F)F)n1", + "Nc1nccc(C(F)(F)F)c1C(=O)O", + "COc1ncc(C(=O)O)c(C(F)(F)F)n1", + "O=C(O)[C@@H]1C[C@@H]1c1nc(C(F)(F)F)no1", + "Nc1nnc(SCC(=O)Nc2nnc(C(F)(F)F)s2)s1", + "O=c1[nH][nH]c2cc(F)ccc12", + "NC(=O)c1ccc(I)c([N+](=O)[O-])c1", + "O=C(O)c1cnc2nc[nH]c2c1", + "O=C(O)c1cccc2nncn12", + "O=C(O)c1ccc2nncn2c1", + "O=C(O)c1cnc2nccn2c1", + "O=C(O)c1ncnc2[nH]ccc12", + "NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1", + "N#Cc1c[nH]c2[nH]c(N)nc(=O)c12", + "Nc1nc(=O)c2nc(C(=O)O)cnc2[nH]1", + "N#CCc1ccsc1C(=O)O", + "O=C(O)c1cc2sccc2[nH]1", + "O=C(O)c1cc2ccsc2[nH]1", + "O=C(O)c1cc2occc2[nH]1", + "O=C1NS(=O)(=O)c2ccccc21", + "O=C(O)c1cccnc1C(=O)O", + "O=C1COc2sc(C(=O)O)cc2N1", + "O=C(O)c1cc(=O)cc(C(=O)O)[nH]1", + "Sc1nc2ccccc2s1", + "O=C1NCC(O)n2c1cc(Br)c2Br", + "CNS(=O)(=O)c1c(Cl)cc(Cl)cc1[N+](=O)[O-]", + "O=C(O)CCn1cc(Cl)c(C(F)(F)F)n1", + "Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)O", + "NS(=O)(=O)c1cc2c(cc1Cl)NC=NS2(=O)=O", + "Cc1c(Cl)cncc1C(=O)O", + "COc1nccc(C(=O)O)c1Cl", + "Cc1nc2sccn2c1C(=O)O", + "Cc1c(C(=O)O)sc2nccn12", + "c1cncc(-c2cn[nH]n2)c1", + "Cc1nc2ncnn2cc1C(=O)O", + "O=Cc1ccc(O)cc1", + "O=Cc1cccc(O)c1", + "O=Cc1cc(O)ccc1O", + "O=Cc1ccc(O)cc1O", + "O=C(O)c1ccccc1O", + "O=Cc1ccc(O)c(O)c1", + "O=C(O)c1ccc(O)cc1", + "O=C(O)c1ccc(O)cc1O", + "O=C(O)c1c(O)cccc1O", + "O=C(O)c1ccc(O)c(O)c1", + "O=C(O)c1cc(O)cc(O)c1", + "O=C(O)c1cccc(O)c1O", + "O=C(O)c1cc(O)ccc1O", + "O=Cc1cc(O)c(O)c(O)c1", + "O=Cc1c(O)cc(O)cc1O", + "O=C(O)c1cc(O)c(O)c(O)c1", + "O=C(O)c1ccc(O)c(O)c1O", + "O=C1NCC(O)n2cc(Br)cc21", + "Cn1c(=O)c2[nH]c(Br)nc2n(C)c1=O", + "COC(=O)CNS(=O)(=O)c1cc(Cl)sc1Cl", + "O=C(O)c1n[nH]c(C2CC2)c1Cl", + "O=C(O)c1nnn(C2CC2)c1C(F)F", + "CCn1cc(C(=O)O)c(C(F)(F)F)n1", + "CCn1ncc(C(=O)O)c1C(F)(F)F", + "Cc1cc(C(F)(F)F)nn1CC(=O)O", + "Cc1cn(CC(=O)O)nc1C(F)(F)F", + "CC(C(=O)O)n1ccc(C(F)(F)F)n1", + "O=C(O)c1cnn(CCO)c1C(F)(F)F", + "O=C(O)c1cn(CCO)nc1C(F)(F)F", + "CSc1nsc(SCC(=O)Nc2nncs2)n1", + "O=C(O)c1scnc1C1CC1", + "O=C(O)Cn1ccccc1=O", + "O=C(O)c1ocnc1C1CC1", + "Cc1cc[nH]c(=O)c1C(=O)O", + "O=C(O)c1conc1C1CC1", + "O=C(O)c1cc(C2CC2)no1", + "Cc1c[nH]cc(C(=O)O)c1=O", + "Cc1ccc(C(=O)O)c(=O)[nH]1", + "O=C(O)c1cnoc1C1CC1", + "Cc1cc(C(=O)O)[nH]c(=O)c1", + "O=C(O)Cc1ccc(=O)[nH]c1", + "Cn1c(C(=O)O)cccc1=O", + "Cc1cc(=O)[nH]cc1C(=O)O", + "Cc1cc(C(=O)O)cc(=O)[nH]1", + "Cn1cc(C(=O)O)ccc1=O", + "CC1=NC(=O)C=CC1C(=O)O", + "Nc1ccc(C(=O)O)c(O)c1", + "Nc1cc(C(=O)O)ccc1O", + "Nc1c(O)cccc1C(=O)O", + "Nc1ccc(O)c(C(=O)O)c1", + "COC(=O)c1ccc(O)cn1", + "CC(=O)Nc1ccc(C(=O)O)s1", + "COc1cc[nH]c(=O)c1C(=O)O", + "O=C(NO)c1ccc(O)c(O)c1", + "O=C(O)c1ccccc1OP(=O)(O)O", + "CCn1cc(Cl)cc1C(=O)O", + "CCOC(=O)NS(=O)(=O)c1ccc(Cl)s1", + "Cc1cc(C(F)F)n(CC(=O)O)n1", + "Cc1nn(C)c(C(F)F)c1C(=O)O", + "Cc1cc(C(F)F)nn1CC(=O)O", + "CC(C)n1nnc(C(=O)O)c1C(F)(F)F", + "CC(C)(C(=O)O)c1csc(I)n1", + "Cc1cc(C(=O)O)c(C)nn1", + "O=C(O)c1cc(C2CC2)[nH]n1", + "Cc1n[nH]c(=O)c(C(=O)O)c1C", + "Cc1nc(C(=O)O)c(=O)[nH]c1C", + "CCn1nc(C(=O)O)ccc1=O", + "Cn1c(=O)c2[nH]cnc2n(C)c1=O", + "Cn1c(=O)c2[nH]c(=O)[nH]c2n(C)c1=O", + "C1Cc2[nH]nc(-c3nn[nH]n3)c2C1", + "Cc1cc(O)c(C)c(=O)o1", + "Cc1ccc(C(O)C(=O)O)s1", + "Cc1ccc(S(=O)(=O)O)cc1", + "COc1cc(S(=O)(=O)O)ccc1O", + "CCn1ncc(Cl)c1CC(=O)O", + "CC(C)(C(=O)O)n1cc(Cl)cn1", + "CC(C)n1ncc(Cl)c1C(=O)O", + "Cc1c(Cl)cnn1C(C)C(=O)O", + "Cc1nn(CC(=O)O)c(C)c1Cl", + "Cc1nn(C(C)C(=O)O)cc1Cl", + "CC(Cn1cc(Cl)cn1)C(=O)O", + "CCC(C(=O)O)n1cc(Cl)cn1", + "C[C@@H]1OC[C@H](C(F)(F)F)[C@H]1C(=O)O", + "NP(N)(=O)NC(=O)c1ccc(F)cc1", + "Cc1nnc2n1CC(C(=O)O)C2", + "O=C(O)C1CCc2nncn2C1", + "O=C(O)C1CC(n2ccnn2)C1", + "CCNc1cncc(C(=O)O)n1", + "O=C(O)C1CCCc2ncnn21", + "Cc1cc(NCC(=O)O)ncn1", + "CN(CC(=O)O)c1cnccn1", + "O=C(O)[C@@H]1Cc2nc[nH]c2CN1", + "NC(=O)NS(=O)(=O)c1ccc(N)cc1", + "CSc1nnc(NC(=O)CSc2nnnn2C)s1", + "CC(C)c1ncc(C(=O)O)s1", + "CC(C)c1ncsc1C(=O)O", + "CCc1nc(C)c(C(=O)O)o1", + "CCc1noc(C)c1C(=O)O", + "Cc1noc(C)c1CC(=O)O", + "CC(C)c1cc(C(=O)O)on1", + "CCc1onc(C)c1C(=O)O", + "COC(C)c1ncc(C(=O)O)s1", + "CC(C(=O)O)N1C(=O)CCC1=O", + "N[C@@]1(C(=O)O)CS(=O)(=O)[C@H]2[C@H](C(=O)O)[C@H]21", + "CP(C)(=O)c1ccc(C(=O)O)s1", + "CP(C)(=O)c1csc(C(=O)O)c1", + "C[C@H](CO)Nc1cc(I)c(Cl)cn1", + "CC1(C(=O)O)CCOC12CC2(F)F", + "O=C(O)CN1CC(C(F)(F)F)CCC1=O", + "Cn1ncc(C2CC2)c1C(=O)O", + "O=C(O)c1n[nH]c2c1CCCC2", + "O=C(O)C1CCn2ccnc2C1", + "O=C(O)Cn1ccc(C2CC2)n1", + "O=C(O)C1CCn2cncc2C1", + "O=C(O)c1ccnn1CC1CC1", + "Cc1nsc(NC2CC2)c1C(=O)O", + "CC(=O)NS(=O)(=O)c1ccc(N)cc1", + "CN(CC(=O)O)S(=O)(=O)c1cccnc1", + "O=C(O)c1cnn(C2CCS(=O)(=O)C2)c1", + "CCc1cc(C(=N)S)ccn1", + "Cc1ncc(-c2csc(N=C(N)N)n2)[nH]1", + "CCc1ccc(O)c(O)c1", + "Cc1nn(CCC(=O)O)c(C)c1Cl", + "Cc1nn(C(C)C(=O)O)c(C)c1Cl", + "CC(CO)CNC(=O)Nc1nnc(SC(F)(F)F)s1", + "Cc1nnc2n1CC(C(=O)O)CC2", + "O=C(O)Cn1nnc2c1CCCC2", + "Cc1nc2n(n1)CC(C(=O)O)CC2", + "O=C(O)C1CCc2nncn2CC1", + "Cn1nnc2c1CC(C(=O)O)CC2", + "CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O", + "CC(C)(C)c1ncsc1C(=O)O", + "Cc1noc(C)c1C(C)C(=O)O", + "CC(C)(C)c1ocnc1C(=O)O", + "CC(C)(C)c1ncc(C(=O)O)o1", + "Cc1noc(C(C)C)c1C(=O)O", + "O=C(O)C1(C(=O)NC2CC2)CC1", + "Cc1noc(C)c1CCC(=O)O", + "Cc1nc(C(C)C)oc1C(=O)O", + "CCC(C)c1cc(C(=O)O)on1", + "NCC(O)c1ccc(O)c(O)c1", + "Cc1ncc(CO)c(CO)c1O", + "NC[C@H](O)c1ccc(O)c(O)c1", + "NCCc1cc(O)c(O)c(O)c1", + "CC1(C)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O", + "CC(C)N1N=C(C(=O)O)CCC1=O", + "CN(C)S(=O)(=O)c1cc(C(=O)O)n(C)c1", + "O=C1N[C@@H]2[C@@H](O)[C@@H](O)[C@H](O)[C@@H](CO)N2C1=O", + "Nc1ncnc2c1ncn2CCOCP(=O)(O)O", + "Nc1nc(N)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1", + "CO[C@H]1C[C@H](C(=O)O)N(C(C)=O)C1", + "O=C(O)CNC(=O)C1CCOCC1", + "CC(=O)N1CCCC(O)(C(=O)O)C1", + "CC(=O)NC(C)C(=O)CCC(=O)O", + "CS(=O)(=O)N1C[C@@H]2COC[C@]2(C(=O)O)C1", + "CNC(=O)NC1(C(=O)O)CCCC1", + "C[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O", + "Nc1ccn(C[C@@H](CO)OCP(=O)(O)O)c(=O)n1", + "CC(C(=O)O)n1nnnc1C(C)(C)C", + "CC(C)CC1(C(=O)O)COC1", + "O=C(O)C(O)C1CCCCC1", + "O=C(O)C[C@@H]1CCCC[C@H]1O", + "CC1CCC(O)(C(=O)O)CC1", + "CC(C)OC1(C(=O)O)CCOC1", + "CC(O)(C(=O)O)C1CCOCC1", + "O=C(O)CCCCCCC(=O)O", + "C[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)O", + "CCN(CC)C(=O)CSc1n[nH]c(=S)n1N", + "NC(N)=Nc1nc(CSCCC(N)=NS(N)(=O)=O)cs1", + "CS(=O)(=O)N1CCC(CC(=O)O)CC1", + "CCS(=O)(=O)N1CCC(C(=O)O)CC1", + "CCCS(=O)(=O)N1CCCC1C(=O)O", + "CC(C)(C(=O)O)N1CCS(=O)(=O)CC1", + "CC(C)C(C(=O)O)N1CCCS1(=O)=O", + "CC(C)[C@H](N)C(=O)N[C@@H](C)C(=O)O", + "CC(=O)NCCCC[C@H](N)C(=O)O", + "CC(=O)N[C@@H](CCCCN)C(=O)O", + "CC(C)C[C@H](NC(=O)CN)C(=O)O", + "O=C(CCCCCCC(=O)NO)NO", + "NC(CCSSCCC(N)C(=O)O)C(=O)O", + "N[C@@H](CCSSCC[C@H](N)C(=O)O)C(=O)O", + "CC(=O)N[C@@H](CCCN=C(N)N)C(=O)O", + "CCCCCCC(O)C(=O)O", + "CC(N)=NCCSCC[C@H](N)C(=O)O", + "CCCCS(=N)(=O)CCC(N)C(=O)O", + "CCCCS(=N)(=O)CC[C@H](N)C(=O)O", + "O=S(=O)(O)CCN1CCN(CCS(=O)(=O)O)CC1", + "CN=C(NC)NCCC[C@H](N)C(=O)O", + "CN(C)C(N)=NCCC[C@H](N)C(=O)O", + "O=C(O)c1ccc(Cl)cc1C(F)(F)F", + "FC(F)(F)c1ccc2c(I)[nH]nc2c1", + "O=C(O)c1nnc2c(C(F)(F)F)cccn12", + "O=C(O)c1cc2nccc(C(F)(F)F)n2n1", + "O=C(O)c1c(F)cccc1C(F)(F)F", + "O=C(O)c1ccc(F)cc1C(F)(F)F", + "O=C(O)c1c(F)cc(OC(F)F)cc1F", + "O=c1[nH]c2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]c1=O", + "Brc1cc(Br)c2cc[nH]c2c1", + "Clc1c[nH]c2cc(Br)ccc12", + "O=S(=O)(Nc1nccs1)c1cnc(Cl)c(Br)c1", + "O=C(O)c1n[nH]c2ccc(Cl)cc12", + "O=C(O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F", + "O=C(O)c1cnc2ccnn2c1C(F)F", + "O=C(O)c1ccc2nnc(C(F)F)n2c1", + "O=C(O)c1cc2nc(C(F)F)ccn2n1", + "O=C(O)c1c(C(F)F)nc2cnccn12", + "Cn1nc(C(F)(F)F)c2cc(C(=O)O)sc21", + "O=C(O)c1ccc(C(F)(F)F)c(O)c1", + "O=C(O)c1ccc(OC(F)F)c(F)c1", + "O=C(O)c1cc(F)cc(OC(F)F)c1", + "O=C(O)c1ccc(F)cc1OC(F)F", + "O=C(O)c1c(F)cccc1OC(F)F", + "O=C(O)c1cc(O)cc(C(F)(F)F)c1", + "O=C(O)c1cc(O)ccc1C(F)(F)F", + "O=C(O)c1ccccc1OC(F)(F)F", + "O=C(O)c1cccc(O)c1OC(F)(F)F", + "O=C(O)c1cc(O)cc(OC(F)(F)F)c1", + "O=C(O)c1cc(F)cc2[nH]cnc12", + "O=C(O)c1cnc2c(I)c[nH]c2c1", + "O=C(O)c1nnc2ccccc2n1", + "O=C(O)c1cnc2ccsc2c1", + "O=C(O)c1cnc2sccc2c1", + "O=C(O)c1cncc2sccc12", + "O=C(O)c1cc2ccncc2s1", + "O=C(O)c1ccc2cnsc2c1", + "O=C(O)c1onc2ccccc12", + "O=C1Nc2cc(O)ccc2C1=O", + "O=C(O)c1cnc(-c2ccoc2)s1", + "O=C(O)c1cc2cc[nH]c(=O)c2s1", + "O=C(O)c1cc2ccsc2c(=O)[nH]1", + "O=C(O)c1ccc2oc(=O)[nH]c2c1", + "O=C(O)c1ccc2[nH]c(=O)oc2c1", + "O=C(O)c1cccc2oc(=O)[nH]c12", + "O=C(O)c1cccc2[nH]c(=O)oc12", + "O=P(O)(O)Oc1c[nH]c2ccc(Br)c(Cl)c12", + "COc1cc(Cl)c(F)c(C(=O)O)c1", + "O=C(O)C(O)c1ccc(Cl)cc1F", + "CS(=O)(=O)c1nc2cc(I)c(Cl)cc2[nH]1", + "COC(=O)c1cc(Cl)c(O)c(I)c1", + "Cn1nc(C(F)F)c2cc(C(=O)O)sc21", + "O=C(O)c1ccccc1S(=O)(=O)C(F)F", + "O=C(O)c1ccc(S(=O)(=O)C(F)F)cc1", + "O=C(O)c1cccc(S(=O)(=O)C(F)F)c1", + "O=C(O)c1oc(C2CC2)nc1C(F)(F)F", + "O=C(O)c1cccn(CC(F)(F)F)c1=O", + "O=C(O)Cn1cc(C(F)(F)F)ccc1=O", + "COC(=O)c1cnc2n[nH]c(I)c2c1", + "O=C(O)c1ccn2ccnc2c1", + "O=C(O)c1ccc2[nH]ccc2n1", + "O=C(O)c1cccc2cn[nH]c12", + "O=C(O)c1ccc2cn[nH]c2c1", + "O=C(O)c1n[nH]c2ccccc12", + "O=C(O)c1cccc2nccn12", + "O=C(O)c1ccc2nccn2c1", + "O=C(O)c1ccc2cncn2c1", + "O=C(O)c1cccc2[nH]cnc12", + "O=C(O)c1c[nH]c2cccnc12", + "O=C(O)c1ccc2nc[nH]c2c1", + "O=C1Cc2c(C(=O)O)ccnc2N1", + "O=C(O)c1ccc2nc(O)cn2c1", + "O=C(O)c1ccc2[nH][nH]c(=O)c2c1", + "O=C(O)c1cccc2[nH]c(=O)[nH]c12", + "O=C(O)c1ccc2[nH]c(=O)[nH]c2c1", + "O=C(O)c1cc(-c2ccco2)[nH]n1", + "O=C(O)c1cncc(-n2ccnn2)c1", + "O=C(O)c1ccnc(-n2cncn2)c1", + "O=C1CN(/N=C/c2ccc([N+](=O)[O-])o2)C(=O)N1", + "O=C1COc2cc(O)ccc21", + "O=C(O)C(=O)c1ccccc1", + "O=C(O)c1ccccc1C(=O)O", + "O=C(O)c1ccc(C(=O)O)cc1", + "O=Cc1c(O)cc(O)c(C=O)c1O", + "CSc1nc2ccc(Br)cc2[nH]1", + "NC(C(=O)O)c1ccc(Cl)c(F)c1", + "O=C(O)CNS(=O)(=O)c1cc(Cl)ccc1F", + "O=C(O)CNS(=O)(=O)c1ccc(F)cc1Cl", + "CC1=NS(=O)(=O)c2cc(Cl)ccc2N1", + "O=C(O)c1nn(Cn2cccn2)cc1Cl", + "O=C(NS(=O)(=O)c1cccs1)C1CC1(F)F", + "O=C(O)CNc1ccc(C(F)(F)F)cn1", + "O=C(O)c1ccc(COCC(F)(F)F)s1", + "CCn1nc(C(F)(F)F)c(C(=O)O)c1C(F)F", + "O=C(Cn1ccnc1[N+](=O)[O-])NCC(F)(F)C(F)(F)F", + "O=C(O)C(O)c1ccc(F)cc1", + "Cn1ncc(I)c1C(=O)Nc1nccs1", + "Cn1cnc2cncc(C(=O)O)c21", + "Cc1nc2ncccn2c1C(=O)O", + "Cn1nnc2cccc(C(=O)O)c21", + "Cn1nnc2ccc(C(=O)O)cc21", + "Cc1nnc2ccc(C(=O)O)cn12", + "Cc1c(C(=O)O)cnc2ccnn12", + "Cn1cc(-c2ncc(C(=O)O)s2)cn1", + "Cc1c(C(N)=O)cc([N+](=O)[O-])cc1[N+](=O)[O-]", + "Cc1noc(CNS(=O)(=O)c2ccc(Br)s2)n1", + "Cc1c(Cl)c(C(F)(F)F)nn1C(C)C(=O)O", + "O=C(O)CNc1ccc(Cl)cc1", + "O=C(O)CNc1ccccc1Cl", + "O=C(O)c1cn(C2CC2)nc1C(F)F", + "O=C(O)c1cncnc1C1CC1", + "Cc1nn(C)c2sc(C(=O)O)cc12", + "CC(=O)Nc1cccc(C(=O)O)n1", + "CNC(=O)c1ccc(C(=O)O)cn1", + "CNC(=O)c1cccc(C(=O)O)n1", + "CC(=O)Nc1ccc(C(=O)O)nc1", + "O=C(O)CNC(=O)c1cccnc1", + "CSC1=N[S@@+]([O-])c2ccccc2N1", + "CC(=O)c1ccc(O)cc1", + "O=C(O)[C@H](O)c1ccccc1", + "CC(=O)c1ccc(O)cc1O", + "CC(=O)c1c(O)cccc1O", + "CC(=O)c1cc(O)cc(O)c1", + "O=C(O)Cc1ccccc1O", + "Cc1cc(C(=O)O)ccc1O", + "CC(=O)c1ccc(O)c(O)c1", + "Cc1cccc(C(=O)O)c1O", + "CC(=O)c1cc(O)ccc1O", + "O=C(O)c1ccccc1CO", + "O=C(O)C(O)c1ccccc1", + "O=C(O)[C@@H](O)c1ccccc1", + "Cc1cc(=O)oc(C)c1C(=O)O", + "COc1ccc(O)c(C(=O)O)c1", + "COC(=O)c1ccc(O)c(O)c1", + "CC(=O)c1c(O)cc(O)cc1O", + "COc1cccc(O)c1C(=O)O", + "O=C(O)C(O)c1ccc(O)cc1", + "COc1ccc(C(=O)O)c(O)c1", + "O=C(O)Cc1cc(O)ccc1O", + "O=C(O)C(O)c1cccc(O)c1", + "Cc1cc(O)cc(O)c1C(=O)O", + "COc1cc(C=O)cc(O)c1O", + "COC(=O)c1ccc(O)cc1O", + "O=C(O)C(O)c1ccc(O)c(O)c1", + "COC(=O)c1cc(O)c(O)c(O)c1", + "COc1ccc(C(=O)O)c(O)c1O", + "Cc1c(Cl)c(C(F)F)nn1C(C)C(=O)O", + "CN(CC(=O)O)c1ccc(Cl)cn1", + "O=C(O)C1CCc2nnc(C(F)F)n2C1", + "Cc1cc(C(F)(F)F)nn1CCC(=O)O", + "CCC(C(=O)O)n1ccc(C(F)(F)F)n1", + "CC(C)n1ncc(C(=O)O)c1C(F)(F)F", + "O=C(O)[C@@H](O)CNS(=O)(=O)c1cncc(F)c1", + "Cc1nn(C)c(-n2cncn2)c1C(=O)O", + "CC(=O)Nc1ccccc1O", + "O=C(O)CCc1ccc(=O)[nH]c1", + "CC(Oc1cccnc1)C(=O)O", + "O=C(O)c1cc2c([nH]1)CCOC2", + "Cc1onc(C2CC2)c1C(=O)O", + "CCc1c[nH]c(=O)c(C(=O)O)c1", + "Cc1cc(=O)[nH]c(C)c1C(=O)O", + "Cc1ccn(CC(=O)O)c(=O)c1", + "Cc1noc(C2CC2)c1C(=O)O", + "O=C(O)c1onc2c1CCCC2", + "O=C(O)CCn1ccccc1=O", + "CCc1cc(C(=O)O)cc(=O)[nH]1", + "CC(=O)Nc1ccc(O)c(O)c1", + "O=C(O)c1cnc(C2CCCO2)s1", + "CC1(c2nocc2C(=O)O)COC1", + "Cc1cc(O)cc(=O)n1CC(=O)O", + "Cc1ncc(CO)c(C(=O)O)c1O", + "O=C(O)CCC(C(=O)O)N1C(=O)CSC1=S", + "CC1(C(=O)NS(=O)(=O)c2cc(Br)cs2)CC1", + "O=C(O)c1nc(N2CCCC2)ncc1Cl", + "NC(Cc1ccc(Cl)cc1)C(=O)O", + "CN(C)S(=O)(=O)c1ccc(C(=O)O)cc1Cl", + "O=C(O)Cn1nc(C(F)F)c2c1CCC2", + "O=C(O)c1c(C(F)F)nc2n1CCCC2", + "Cn1cc(S(=O)(=O)Nc2cn(C)nc2C(F)(F)F)cn1", + "N[C@@H](Cc1ccc(O)c(I)c1)C(=O)O", + "CCc1nc2sc(C)cn2c1C(=O)O", + "O=C(O)CNC(=O)Nc1ccccc1", + "Nc1ccc(C(=O)NCC(=O)O)cc1", + "CCOc1ccc2nc(S(N)(=O)=O)sc2c1", + "N[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O", + "Cn1cc(-c2ccn(CC(=O)O)n2)cn1", + "Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1", + "CSc1nsc(SCC(=O)Nc2cc(C)on2)n1", + "Cn1c(=O)c2c(ncn2CC(=O)O)n(C)c1=O", + "CSc1nnc(NC(=O)CSc2nc(C)cs2)s1", + "CCC(=O)c1ccc(O)cc1", + "C=CCc1ccc(O)c(O)c1", + "O=C(O)[C@@H](O)Cc1ccccc1", + "O=C(O)[C@H](O)Cc1ccccc1", + "O=C(O)C(O)Cc1ccccc1", + "O=C(O)CCc1cccc(O)c1", + "CCOC(=O)c1ccc(O)cc1", + "O=C(CCO)c1ccc(O)cc1", + "CCOC(=O)c1ccc(O)c(O)c1", + "O=C(O)CCc1ccc(O)c(O)c1", + "CCC(=O)c1c(O)cc(O)cc1O", + "CCOC(=O)c1cc(O)cc(O)c1", + "O=C(O)CCc1ccc(O)cc1O", + "O=C(O)C(O)Cc1ccc(O)cc1", + "O=C(O)[C@@H](O)Cc1ccc(O)cc1", + "COc1cc(O)cc(O)c1C(C)=O", + "CCOC(=O)c1cc(O)c(O)c(O)c1", + "COc1cc(C(O)C(=O)O)ccc1O", + "COC(=O)c1cc(O)c(O)c(OC)c1", + "COc1ccc(C(=O)O)c(O)c1OC", + "CN1C(CCl)Nc2cc(Cl)c(S(N)(=O)=O)cc2S1(=O)=O", + "O=C(O)c1c(Cl)cnn1C1CCCC1", + "CC(C(=O)O)n1cc(Cl)c(C2CC2)n1", + "O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1Cl", + "N=C1CCCN1Cc1nc(O)nc(O)c1Cl", + "CCC(C(=O)O)n1nc(C(F)(F)F)cc1C", + "Cc1cn(C(C)(C)C(=O)O)nc1C(F)(F)F", + "Cc1cc(C(F)(F)F)nn1CC(C)C(=O)O", + "Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2F)cc1I", + "O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1F", + "C[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O", + "O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1F", + "[N-]=[N+]=N[C@H]1[C@@H](O)[C@H](n2cc(F)c(N)nc2=O)O[C@@H]1CO", + "O=c1[nH]c(=O)n([C@H]2CC[C@@H](CO)O2)cc1I", + "O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1I", + "NCC(=O)Nc1ccc(C(N)=O)cc1", + "Cn1cc(N2CC(C(=O)O)CC2=O)cn1", + "Cc1cc2n(n1)CCC(=O)N2CC(=O)O", + "Cn1ccc(N2CC(C(=O)O)CC2=O)n1", + "C[C@H](O)[C@H](O)c1cnc2[nH]c(N)nc(=O)c2n1", + "Nc1nc(=O)c2nc([C@H](O)[C@H](O)CO)cnc2[nH]1", + "CSc1nnc(NC(=O)CSc2nccn2C)s1", + "CCc1nnc(NC(=O)CSc2nc(SC)ns2)s1", + "N#CC1CC2(C1)CC(C(=O)O)C2", + "O=C(O)c1scnc1C1CCCC1", + "CC(C)c1ccc(C(=O)O)c(=O)[nH]1", + "CC(C)Oc1cncc(C(=O)O)c1", + "Cc1nc(CC2CC2)oc1C(=O)O", + "N#CC1(C(=O)O)CC12CCOCC2", + "CC(C)c1cc(C(=O)O)cc(=O)[nH]1", + "CCc1cc(C(=O)O)cn(C)c1=O", + "O=C(O)c1cc(C2CCCC2)no1", + "Cc1nc(C2CCOC2)sc1C(=O)O", + "CC(O)(Cn1ccccc1=O)C(=O)O", + "Cc1cc(O)cc(=O)n1CCC(=O)O", + "NC(Cc1ccc(O)c(O)c1)C(=O)O", + "CN(C)S(=O)(=O)c1ccccc1C(=O)O", + "CN(C)S(=O)(=O)c1cccc(C(=O)O)c1", + "O=C(O)c1cc(S(=O)(=O)N2CCCC2)cs1", + "O=C(O)C1CC(O)CN1S(=O)(=O)c1cccs1", + "O=C(O)c1ccc(S(=O)(=O)N2CCOCC2)s1", + "O=C(O)c1cc(S(=O)(=O)N2CCOCC2)cs1", + "Cc1[nH]nc(C(=O)N2CC(C)C2)c1Br", + "O=S(=O)(NCC1CCCO1)c1ccc(Br)s1", + "CN(C)c1n[nH]c(CNS(=O)(=O)c2sccc2Cl)n1", + "O=C(O)C1(C2CCOCC2)CC1(F)F", + "Cn1ncc(C2CCC2)c1C(=O)O", + "CC(C(=O)O)n1ccc(C2CC2)n1", + "O=C(O)CC1CCn2cncc2C1", + "O=C(O)c1n[nH]c2c1CCCCC2", + "O=C(O)c1ccnn1C1CCCC1", + "Cc1ncc2n1CCC(C(=O)O)C2", + "CC1CCc2[nH]nc(C(=O)O)c2C1", + "CCn1nc(C2CC2)cc1C(=O)O", + "Cn1nc2c(c1C(=O)O)CCCC2", + "O=C(O)Cc1n[nH]c2c1CCCC2", + "O=C(O)[C@@H]1CC[C@H](Cn2ccnc2)O1", + "O=C1CC[C@@H](C(=O)N2CSC[C@H]2C(=O)O)N1", + "O=c1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1", + "O=c1[nH]cc([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1", + "CCOc1ccc(S(=O)(=O)NCC(=O)O)cn1", + "O=c1[nH]cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1", + "O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1O", + "O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1", + "O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1", + "O=c1ccn(C2OC(CO)C(O)C2O)c(=O)[nH]1", + "O=c1ccn([C@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)c(=O)[nH]1", + "CCCc1cc(C(N)=S)ccn1", + "CC1=C(C(=O)O)C(C)n2ncnc2N1C", + "O=C(c1n[nH]c(=O)[nH]c1=O)N1CCCSCC1", + "[N-]=[N+]=N[C@]1(CO)O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O", + "CC(C)(C)S(=O)(=O)c1ccc(C(=O)O)s1", + "Cc1nc(NC(CO)CO)ccc1Br", + "Cc1nn(C(C)CC(=O)O)c(C)c1Br", + "Cc1nn(CC(C)C(=O)O)c(C)c1Cl", + "O=c1c2c(c1=O)N(CCP(=O)(O)O)CCCN2", + "O=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1", + "O=C(O)[C@@H]1CCCC[C@@H]1n1cncn1", + "O=C(O)C1CCC(c2ncn[nH]2)CC1", + "O=C(O)c1ccn(C2CCCNC2)n1", + "CN1CCCC1c1cc(C(=O)O)n[nH]1", + "Cn1cc([C@@H]2OCCC[C@H]2C(=O)O)nn1", + "O=C(O)Cn1nc2n(c1=O)CCCCC2", + "CC(=O)Nc1ncc(S(=O)(=O)NCC2CC2)s1", + "NC(=O)c1n[nH]c([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1O", + "Cc1[nH]ncc1CNS(=O)(=O)c1cn(C)cn1", + "Nc1nc(=O)c2ncn(COC(CO)CO)c2[nH]1", + "Nc1ncnc(N[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1[N+](=O)[O-]", + "N#CC1CCCC(CC(=O)O)C1", + "CC(=O)C1=C(C)NC(C)CC1=O", + "Cc1nc(CC(C)C)sc1C(=O)O", + "Cc1nc(CC(C)C)c(C(=O)O)s1", + "CC(C)(C)Cc1ncc(C(=O)O)s1", + "O=C(O)C1(C(=O)NC2CC2)CCC1", + "CCC(C(=O)O)c1c(C)noc1C", + "O=C1CC2CCC(C(=O)O)CC2N1", + "Cc1noc(C)c1C(C)CC(=O)O", + "Cc1nc(CC(C)C)oc1C(=O)O", + "Cc1noc(C)c1CC(C)C(=O)O", + "Cc1noc(C)c1C(C)(C)C(=O)O", + "O=C(O)C1CC(=O)N(CC2CC2)C1", + "COC(C)(C)c1nc(C)c(C(=O)O)s1", + "O=C(O)[C@H]1CSC2(CCCC2)C(=O)N1", + "Cc1ccsc1S(=O)(=O)NC(C)CC(=O)O", + "Cc1ccc(S(=O)(=O)N(C)CCC(=O)O)s1", + "CN(C(C)(C)C(=O)O)S(=O)(=O)c1cccs1", + "CCN(CC)S(=O)(=O)c1csc(C(=O)O)c1", + "O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1", + "Cn1nc(C(C)(C)C)cc1C(=O)O", + "Cc1cnn(C(C(=O)O)C(C)C)c1", + "CC(C)CN1N=C(C(=O)O)CCC1=O", + "O=C1CCN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)N1", + "Nc1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)n1", + "N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O", + "NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1N", + "C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)O", + "C[C@@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)O", + "CC1(C(=O)O)CC2CCC(C1)S2(=O)=O", + "CCC(C)(O)C1(C(=O)O)COC(=O)C1", + "CC(C)CC(O)CNS(=O)(=O)c1sncc1Br", + "Nc1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1", + "Cc1nn(C)c(C)c1S(=O)(=O)N(C)CC(=O)O", + "CCN(CCC(=O)O)S(=O)(=O)c1cn(C)cn1", + "CN(C(C)(C)C(=O)O)S(=O)(=O)c1ccnn1C", + "COCCn1cc(S(=O)(=O)N(C)CC(=O)O)cn1", + "CC(C)(C)N1CC(C(=O)O)CC1=O", + "CCC(=O)N1CCCC(C(=O)O)C1", + "CC(=O)NC(C(=O)O)C1CCCC1", + "CC(=O)N1CCCCC1CC(=O)O", + "CC(=O)NC1CCC(C(=O)O)CC1", + "CC(C)C(C(=O)O)N1CCCC1=O", + "CC(C)C(=O)N1CCCC1C(=O)O", + "CCC(=O)N1CCCCC1C(=O)O", + "O=C(O)CNC(=O)C1CCCCC1", + "CC(NC(=O)C1CCCC1)C(=O)O", + "CCC(=O)N[C@@H]1CC[C@H](C(=O)O)C1", + "CC(C)CN1CC(C(=O)O)CC1=O", + "CC(=O)NC(C(=O)O)C1CCOCC1", + "CC(NC(=O)C1CCOCC1)C(=O)O", + "CCC1CCC(O)(C(=O)O)CC1", + "O=C(O)C(O)CC1CCCCC1", + "O=C(O)CCCCCCCC(=O)O", + "CS(=O)(=O)C1CCCC(CC(=O)O)C1", + "CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)O", + "CC(C)C[C@H](NC(=O)[C@H](C)N)C(=O)O", + "CC(C)C[C@H](N)C(=O)N[C@@H](C)C(=O)O", + "CNS(=O)(=O)N1CCC(C(=O)O)(C(C)C)C1", + "CC1CCCCN1S(=O)(=O)N(C)CC(=O)O", + "CC(C)(CO)[C@@H](O)C(=O)NCCCO", + "CC(C)(CO)C(O)C(=O)NCCCO", + "O=S(=O)(O)CC(O)CN1CCN(CCO)CC1", + "O=C(O)c1cn2cc(Br)cc(C(F)(F)F)c2n1", + "O=C(O)c1ncc2cc(Cl)c(F)cc2n1", + "O=C(O)c1coc2cc(F)cc(F)c12", + "O=C(O)c1ccc2nc(C(F)(F)F)oc2c1", + "O=C(O)c1cc2c(C(F)(F)F)cc(=O)[nH]c2o1", + "N#Cc1cc2[nH]c(=O)c(=O)[nH]c2cc1[N+](=O)[O-]", + "O=Cc1c[nH]c2cc(Br)c(Br)cc12", + "Cc1cc(C(F)(F)F)n2nc(C(=O)O)c(Cl)c2n1", + "O=C(O)c1[nH]c2ccc(F)cc2c1Cl", + "N#CC(C#N)=NNc1cccc(Cl)c1", + "O=C(O)c1oc2ccccc2c1Cl", + "O=C(O)c1c(Cl)oc2ccccc12", + "O=C(O)c1cc2c(F)c(F)ccc2[nH]1", + "O=C(O)c1cc2c(F)cc(F)cc2[nH]1", + "O=C(O)c1cc2c(F)ccc(F)c2[nH]1", + "O=C(O)C(F)(F)c1nc2ccccc2s1", + "O=C(O)c1c(C(F)(F)F)nc2ccccn12", + "O=C(O)c1ccn2cc(C(F)(F)F)nc2c1", + "O=C(O)c1ccc2nc(C(F)(F)F)cn2c1", + "O=C(O)c1ccc2nc(C(F)(F)F)[nH]c2c1", + "O=C(O)c1cccn2cc(C(F)(F)F)nc12", + "O=C(O)c1cc2nccnc2cc1F", + "O=C(O)c1cc2cccc(F)c2o1", + "O=C(O)c1coc2ccc(F)cc12", + "O=C(O)c1coc2cc(F)ccc12", + "N#Cc1ccn2ncc(C(=O)O)c2c1", + "O=S(=O)(Nc1nccs1)c1cc(Cl)ccc1Cl", + "O=C(O)Cn1c(=O)oc2ccc(Cl)cc21", + "O=C(O)c1ccc2nc(C(F)F)[nH]c2c1", + "O=C(O)Cc1ccc2c(c1)OC(F)(F)O2", + "Cn1c(C(F)(F)F)nc2cncc(C(=O)O)c21", + "Cc1cc(C(=O)O)n2nc(C(F)(F)F)cc2n1", + "Cc1cc2nc(C(=O)O)cc(C(F)(F)F)n2n1", + "O=C(O)c1cc2sccc2n1CC(F)(F)F", + "O=C(O)c1ccc(-n2cncn2)c(F)c1", + "O=C(O)c1cnnn1-c1cccc(F)c1", + "O=C(O)c1cn(-c2ccc(F)cc2)nn1", + "O=C(O)c1cnn(-c2ccc(F)cc2)n1", + "O=C(O)c1cc2ccc(F)cc2[nH]1", + "O=C(O)c1c[nH]c2ccc(F)cc12", + "O=C(O)c1cc2c(F)cccc2[nH]1", + "O=C(O)c1c[nH]c2cccc(F)c12", + "O=C(O)c1cc2cc(F)ccc2[nH]1", + "O=C(O)Cc1noc2ccc(F)cc12", + "CC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I", + "O=C(O)c1ccnc2ccncc12", + "O=C(O)c1cnc2cccnc2c1", + "O=C(O)c1cnc2cnccc2c1", + "O=C(O)c1ccc2nccnc2c1", + "O=C(O)c1ccc(-c2cscn2)nc1", + "O=C(O)CN1C(=O)c2ccncc2C1=O", + "O=C(O)c1cc2cccc([N+](=O)[O-])c2[nH]1", + "O=C(O)c1cc2ccccc2s1", + "O=c1cc(O)c2ccccc2o1", + "O=c1ccc2ccc(O)cc2o1", + "O=c1ccoc2cc(O)ccc12", + "O=c1ccc2cc(O)ccc2o1", + "O=C(O)c1cc(O)c2ccsc2c1", + "O=C(O)c1cc(O)c2sccc2c1", + "Nc1nonc1C(=Nc1ccc(F)c(Br)c1)NO", + "COC(=O)c1cc(Br)c2cn[nH]c2c1", + "CSc1n[nH]c(-c2ccc(Cl)cc2Cl)n1", + "COc1ccc(Cl)cc1C(F)(F)C(=O)O", + "Nc1nonc1C(=Nc1ccc(F)c(Cl)c1)NO", + "O=C(O)CNC(=O)c1c(F)cccc1Cl", + "O=C(O)c1ccc(Cn2cc(Cl)cn2)o1", + "O=C(O)c1ccc(Cl)c2c1OCCO2", + "Cn1ncc2nc(C(F)F)c(C(=O)O)cc21", + "Cc1cc(C(F)F)n2ncc(C(=O)O)c2n1", + "O=C(O)CNC(=O)c1cc(F)cc(F)c1", + "O=C(O)CNC(=O)c1c(F)cccc1F", + "O=C(O)CNC(=O)c1ccc(F)cc1F", + "O=C(O)CNC(=O)c1ccc(F)c(F)c1", + "O=C(O)Cc1ccc(C(F)(F)F)cc1", + "O=C(O)Cc1cccc(C(F)(F)F)c1", + "COc1cc(C(F)(F)F)ccc1C(=O)O", + "O=C(O)Cc1ccc(OC(F)(F)F)cc1", + "O=C(O)Cc1cccc(OC(F)(F)F)c1", + "O=C(O)C(O)c1cccc(C(F)(F)F)c1", + "O=C(O)c1ccc(COC(F)(F)F)cc1", + "COc1cccc(OC(F)(F)F)c1C(=O)O", + "COc1ccc(OC(F)(F)F)c(C(=O)O)c1", + "O=C(O)C(O)c1cccc(OC(F)(F)F)c1", + "O=C(O)C1Cc2c(F)cccc2S1", + "O=C(O)C1Cc2cc(F)ccc2O1", + "O=C(O)C1Cc2cccc(F)c2O1", + "COC(=O)c1cc2[nH]ncc2cc1I", + "COC(=O)c1cccc2n[nH]c(I)c12", + "COC(=O)c1ccc2n[nH]c(I)c2c1", + "COC(=O)c1ccc2c(I)[nH]nc2c1", + "O=C(O)C12C3C4C1C1C2C3C41I", + "O=C(O)c1csc(Nc2ccccn2)n1", + "Cn1cnc([N+](=O)[O-])c1Sc1ncnc2nc[nH]c12", + "O=Cc1c[nH]c2ccccc12", + "O=C(O)c1cc2ccccc2[nH]1", + "O=C(O)c1c[nH]c2ccccc12", + "O=Cc1c[nH]c2cccc(O)c12", + "O=c1[nH]ccc2c(O)cccc12", + "Oc1cnc2c(O)cccc2c1", + "O=C(O)Cc1noc2ccccc12", + "O=C(O)c1ccc(-c2ccco2)[nH]1", + "O=C(O)c1c[nH]c2cc(O)ccc12", + "O=C(O)Cn1sc2ccccc2c1=O", + "O=C1CSc2cc(C(=O)O)ccc2N1", + "O=C1CSc2ccc(C(=O)O)cc2N1", + "O=C(O)Cn1sc(=O)c2ccccc21", + "Cc1c(Br)c(C(F)(F)F)nn1CC(=O)NCC#N", + "CNC(=O)c1n[nH]c2ccc(Br)cc12", + "O=S(=O)(NCc1ccco1)c1ccc(Br)s1", + "O=C(O)Cn1nc(C(F)(F)F)c(Cl)c1C1CC1", + "O=C(O)C(O)Cc1c(F)cccc1Cl", + "CC(Oc1ccc(F)cc1Cl)C(=O)O", + "O=C(O)CNC(=O)c1cccc(Cl)c1", + "CC(=O)Nc1cc(Cl)ccc1C(=O)O", + "CC(=O)Nc1ccc(Cl)c(C(=O)O)c1", + "CC(=O)Nc1ccc(C(=O)O)c(Cl)c1", + "O=C(O)CNC(=O)c1ccc(Cl)cc1", + "CC(=O)Nc1c(Cl)cccc1C(=O)O", + "O=C(O)CCc1ccc(F)c(F)c1", + "CC(F)(F)c1ccc(C(=O)O)cc1", + "O=C(O)Cn1ncc2ccccc21", + "Cc1ccc2[nH]nc(C(=O)O)c2c1", + "O=C(O)Cn1cnc2ccccc21", + "Cn1cnc2cccc(C(=O)O)c21", + "Cc1cc(C(=O)O)c2[nH]ncc2c1", + "O=C(O)Cc1[nH]nc2ccccc12", + "O=C(O)Cc1c[nH]c2cnccc12", + "Cc1nc2ccc(C(=O)O)cc2[nH]1", + "Cn1nc2ccccc2c1C(=O)O", + "Cc1nc2c(C(=O)O)cccc2[nH]1", + "O=C(O)Cc1ccc2nc[nH]c2c1", + "Cc1ncn2ccc(C(=O)O)cc12", + "Cc1c(C(=O)O)ccc2cncn12", + "O=C(O)c1cc(Cn2cccn2)cs1", + "Cc1ncsc1-c1c[nH]cc1C(=O)O", + "O=C(O)CNc1nc2ccccc2s1", + "O=C(O)c1ccc(Cn2cccn2)s1", + "Cc1nc(-c2c[nH]cc2C(=O)O)cs1", + "Cc1nc(-c2c[nH]c(C(=O)O)c2)cs1", + "O=C(O)c1c(C2CC2)nc2sccn12", + "Cn1cc(-c2ccoc2C(=O)O)cn1", + "O=C(O)c1ccc(Cn2cccn2)o1", + "Cn1ncc2c(O)cc(C(=O)O)cc21", + "Cn1c(=O)[nH]c2cc(C(=O)O)ccc21", + "O=C(O)Cc1ccc2[nH]c(=O)[nH]c2c1", + "Cn1ncc2cc(C(=O)O)cc(O)c21", + "Cn1c(=O)[nH]c2ccc(C(=O)O)cc21", + "O=C(O)Cn1c(=O)[nH]c2ccccc21", + "Cn1cc(-c2ccc(C(=O)O)o2)cn1", + "O=C(O)Cn1[nH]c2ccccc2c1=O", + "O=C(O)CCn1cnc2ccsc2c1=O", + "Cc1nn(-c2cccnc2)nc1C(=O)O", + "O=C(O)C1COc2ccccc21", + "O=C(O)C1Cc2ccccc2O1", + "O=C(O)/C=C/c1ccc(O)cc1", + "O=C(O)C(=O)Cc1ccccc1", + "O=C(O)/C=C/c1ccccc1O", + "O=C(O)C1COc2ccccc2O1", + "O=C(O)/C=C/c1ccc(O)c(O)c1", + "CC(=O)c1ccc(O)c(C(=O)O)c1", + "O=C(O)C(O)=Cc1ccc(O)cc1", + "O=C(O)CCC(=O)Nc1ccc(Br)cn1", + "Cn1nnnc1SCC(=O)Nc1ccc(Br)cn1", + "CN(C(=O)C(Cl)Cl)c1ccc(O)cc1", + "O=C(O)[C@@H](O)CNS(=O)(=O)c1cc(F)ccc1Cl", + "O=C(O)CNC(=O)Nc1cccc(Cl)c1", + "Cc1cc(Cl)ccc1OCC(=O)O", + "O=C(O)COc1ccc(Cl)cc1CO", + "O=C(O)c1c(C(F)(F)F)nc2n1CCCC2", + "O=C(O)Cn1nc(C(F)(F)F)c2c1CCC2", + "O=C(O)C1CCCn2cc(C(F)(F)F)nc21", + "CN(CC(=O)O)S(=O)(=O)c1ccc(C(F)(F)F)nc1", + "CC(C)c1occ(C(F)(F)F)c1C(=O)O", + "O=C(O)CNC(=O)Nc1ccccc1F", + "CC(Oc1cccc(F)c1)C(=O)O", + "CC(O)(C(=O)O)c1cccc(F)c1", + "Cc1ccc(F)c(OCC(=O)O)c1", + "CC(O)(C(=O)O)c1ccc(F)cc1", + "CC(Oc1ccccc1F)C(=O)O", + "Cc1nc2ccnn2c(C)c1C(=O)O", + "Cn1cccc1-c1cc(C(=O)O)[nH]n1", + "Cc1cc(C(=O)O)c2cnn(C)c2n1", + "Cc1cnc2nn(CC(=O)O)cc2c1", + "Cc1cc2ncc(C(=O)O)c(C)n2n1", + "Cn1ccc(-c2cc(C(=O)O)[nH]n2)c1", + "C[C@H](Nc1ncnc2sccc12)C(=O)O", + "O=C(O)c1cc2c([nH]c1=O)CCC2", + "O=C(O)CNC(=O)c1ccccc1", + "O=C(O)c1cc(C2CC2)[nH]c(=O)c1", + "CNC(=O)c1cccc(C(=O)O)c1", + "CC(=O)Nc1ccc(C(=O)O)cc1", + "CC1NC(=O)c2cc(O)cc(O)c21", + "O=C(O)c1c(O)cc(=O)n2c1CCC2", + "O=C(O)CNC(=O)c1cccc(O)c1", + "O=C(O)CNC(=O)c1ccccc1O", + "O=C(O)c1cnc2c(c1)CCS(=O)(=O)C2", + "CSc1nc(=O)c(-c2ccccc2N)n[nH]1", + "Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F", + "O=C(O)C(CO)NS(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1", + "Cc1nc(C(=O)N(C)C)ccc1C(=O)O", + "Cc1cccc(NC(=O)NCC(=O)O)c1", + "CN(C)C(=O)Nc1cccc(C(=O)O)c1", + "CC(C)C(=O)Nc1cc(C(=O)O)ccn1", + "CC(NC(=O)c1ccccc1N)C(=O)O", + "O=c1nc[nH]c2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1", + "CN1c2cc(O)c(N=NC(N)=O)cc2CC1S(=O)(=O)O", + "C[C@]1(Cn2ccnn2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O", + "COC(=O)c1nc(NC(=O)OC(C)(C)C)sc1Br", + "C/C(=C\\CNc1ncnc2nc[nH]c12)CO", + "O=C(Nc1nc(C2CC2)ns1)NC1CCNC1=O", + "O=S(=O)(NCC1CCOCC1)c1ccc(Br)s1", + "COCCS(=O)(=O)NC(=O)C(C)n1ccc(C(F)(F)F)n1", + "CC(C)(C)C(=O)Nc1nc(CC(=O)O)cs1", + "O=C1CC(C(=O)O)C2CCCCC2N1", + "O=C(O)C1CCCN(C(=O)C2CC2)C1", + "O=C(O)C1CCN(C(=O)C2CC2)CC1", + "O=C1CCCCC2(C(=O)O)CCCN12", + "O=C(O)C1CC(=O)N(C2CCCC2)C1", + "CCC(C)C1NC(=O)C(C(C)=O)=C1O", + "CC(=O)N[C@@H](CSSC[C@H](NC(C)=O)C(=O)O)C(=O)O", + "Nc1nc(=O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(N)[nH]1", + "CN=C(NC#N)NCCSCc1csc(N=C(N)N)n1", + "CCn1cc(S(=O)(=O)N(C)[C@@H](C)C(=O)O)nc1C", + "O=C(NC1CCCS(=O)(=O)C1)N1CCOCC1", + "O=C(O)[C@@H]1CC[C@H](NS(=O)(=O)N2CCCC2)C1", + "OCC(CO)N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O", + "O=C(O)c1cc(=O)c2ccc(Cl)cc2o1", + "O=C(O)c1cc(=O)c2cc(Cl)ccc2o1", + "O=C(O)c1ccc(F)c2ccncc12", + "O=C(O)c1cnc2ccc(F)cc2c1", + "O=C(O)c1cnc2c(F)cccc2c1", + "O=C(O)c1cc(F)cc2ccncc12", + "O=C(O)c1cnc(-c2ccccc2F)s1", + "O=c1[nH]nc(SCc2cc(Cl)ccc2Cl)c(=O)[nH]1", + "O=C(Nc1ccn[nH]1)c1c(F)cccc1F", + "O=C(O)CCc1nc2cc(Cl)ccc2s1", + "O=C(O)C1Cc2ccc(OC(F)F)cc2O1", + "O=C(O)C1Cc2cccc(OC(F)F)c2O1", + "COc1cc(S(=O)(=O)Nc2nccs2)ccc1Cl", + "c1coc(CNc2ncnc3nc[nH]c23)c1", + "Cc1c(CC(=O)O)nnn1-c1cccc(Cl)c1", + "Cc1cc(C)n(-c2ccc(Cl)c(C(=O)O)n2)n1", + "CC(O)C(=O)N/N=C/c1cc2c(cc1Br)OCO2", + "Cc1nnc(N2CC(NC(=O)c3ccc(Br)o3)C2)s1", + "O=C(O)CC(CC(=O)O)c1ccccc1Br", + "COc1cc(S(=O)(=O)Nc2nccs2)c(OC)cc1Cl", + "CC(C)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1", + "CC(C)(O)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1", + "Cc1cccc2c1ccn2CC(=O)O", + "Cc1ccc2[nH]c(C(=O)O)c(C)c2c1", + "O=C(O)CCn1ccc2ccccc21", + "Cc1cc2ccccc2n1CC(=O)O", + "CN(CCC(=O)O)C(=O)c1cc(O)ccc1Cl", + "COC(C)C(=O)Nc1ccc(Cl)c(C(=O)O)c1", + "O=C(O)c1cn(C2CCN(c3cnccn3)C2)nn1", + "COc1cc(O)c2c(c1)C(O)C(C)OC2=O", + "CN(CCC(=O)O)S(=O)(=O)c1cc(Cl)cc(C(N)=O)c1", + "CCC(C(=O)O)n1nc(C(F)(F)F)c2c1CCC2", + "Nc1ncnc2c1c(I)cn2[C@H]1C[C@H](O)[C@@H](CO)O1", + "C=CCN(CC=C)S(=O)(=O)c1ccsc1C(=O)O", + "O=C(NCC1(O)CSCCSC1)c1ccc(Br)o1", + "CCSc1nnc(NC(=O)CSc2nc(C)c(C)o2)s1", + "Nc1ncnc2c1ccn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O", + "O=c1nc[nH]c2c([C@@H]3N[C@H](CO)[C@@H](O)[C@H]3O)c[nH]c12", + "CSCC1OC(n2cnc3c(=O)nc[nH]c32)C(O)C1O", + "COCC1OC(n2cnc3c(=O)nc[nH]c32)C(O)C1O", + "CSc1n[nH]c(NCc2cccc(C)c2)n1", + "CCCCOC(=O)c1ccc(O)cc1", + "CC(C)Cc1sc(N)nc1-c1ccc(P(=O)(O)O)o1", + "CN1CCN(c2cc(C(=O)O)ccn2)CC1", + "CC(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1", + "CC(C)c1nc2c([nH]1)CC(C(=O)O)CC2", + "CCOC(=O)c1c(S(=O)(=O)N2CCOCC2)n[nH]c1C", + "Cc1ccc(S(=O)(=O)NCC2(O)CCCC2)s1", + "O=C(NS(=O)(=O)C1CCOC1)[C@H]1C[C@@H]1C1CC1", + "CCC(CC)CS(=O)(=O)NC(=O)c1ccco1", + "CC(C)(C)OC(=O)N1CCC(C(=O)O)C1C(=O)O", + "CCN(c1nc(N)c(C(=O)N=C(N)N)nc1Cl)C(C)C", + "O=C(O)C1CCCN(C(=O)N2CCCC2)C1", + "C=CCSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O", + "CCC(=O)N1CCC(NS(=O)(=O)c2ccnn2C)C1", + "Cc1cc(CS(=O)(=O)N2CCN(S(C)(=O)=O)[C@@H](C)C2)on1", + "O=C1NC(=O)/C(=C/c2ccc3c(c2)OC(F)(F)O3)S1", + "N#Cc1c(-c2ccc(Br)cc2)[nH]c(=S)[nH]c1=O", + "Cc1nnsc1C(=O)Nc1cc(C(F)(F)F)ccc1Cl", + "O=C(O)c1cnc(-c2ccccc2Cl)nc1", + "O=C(O)c1cc(-c2ccccc2Cl)ncn1", + "O=C(O)c1ccc(=O)n(-c2ccccc2F)n1", + "O=C(O)c1ccc(=O)n(-c2ccc(F)cc2)n1", + "C/C(O)=C(\\C#N)C(=O)Nc1cc(Br)ccc1Br", + "Cc1onc(-c2cccc(Cl)c2)c1C(=O)O", + "O=C(O)Cc1coc(-c2ccc(Cl)cc2)n1", + "Cc1onc(-c2ccccc2Cl)c1C(=O)O", + "Cc1cc(I)ccc1-n1[nH]c(C(F)(F)F)cc1=O", + "O=C(O)c1cnnc(-c2ccccc2)c1", + "O=S(=O)(NCc1ccc(Cl)cc1)c1ccc(Br)s1", + "CS(=O)(=O)Nc1sccc1Oc1ccc(F)cc1F", + "O=C(O)Cc1cc(=O)n(-c2ccc(F)cc2)[nH]1", + "Cc1c(C(=O)O)cnc2ccccc12", + "O=C(O)c1ccc(-c2ccccc2)[nH]1", + "Cc1cc(C(=O)O)c2ccccc2n1", + "Cc1nc2ccccc2cc1C(=O)O", + "O=C(O)c1[nH]ccc1-c1ccccc1", + "O=C(O)/C=C/c1c[nH]c2ccccc12", + "O=S(=O)(NCc1ccncc1)c1cc(Cl)ccc1Cl", + "O=c1cc(CSCc2ccc(Cl)c(Cl)c2)[nH]c(=O)[nH]1", + "O=c1cc(CSCc2c(Cl)cccc2Cl)[nH]c(=O)[nH]1", + "O=c1cc(CSCc2ccc(Cl)cc2Cl)[nH]c(=O)[nH]1", + "O=S(=O)(NCc1ccc(Cl)cc1)c1ccc(Cl)nc1", + "Nc1cc(S(=O)(=O)Nc2ccccc2Cl)ccc1Cl", + "C[C@@H](NC(=O)c1ccn2cc(C(F)(F)F)nc2c1)C(=O)O", + "Cc1nc2ccc(NC(=O)c3cncnc3)cn2n1", + "CC(Cn1cnc2ccc(Br)cc2c1=O)C(=O)O", + "O=C(Nc1nccs1)C1C2CC3C(OC(=O)C31)C2Br", + "O=C(NCCNC(=O)c1cccs1)c1ccc(Br)o1", + "CSc1nc(=O)c(-c2cc(Cl)ccc2NC(C)=O)n[nH]1", + "Cc1cc(C)n(-c2ccc(C(=O)O)cc2F)n1", + "O=S(=O)(Cc1ccc(F)cc1)Nc1cccnc1", + "O=C(O)C1CCN1S(=O)(=O)c1cc2ccccc2o1", + "CC(=O)NC1=NN(C(C)=O)C(c2ccc(Br)cc2)S1", + "CCc1nnc(SCC(=O)Nc2cccc(Br)c2)o1", + "Cc1nn(C)c(C(=O)N/N=C/c2cccnc2)c1Br", + "O=C(O)C1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1(F)F", + "O=C(NS(=O)(=O)c1c(Cl)ccc(F)c1F)C1CCCCO1", + "O=C(O)c1ccc(S(=O)(=O)NC2CCC(F)(F)C2)c(Cl)c1", + "O=C(O)C1CC(=O)N(Cc2ccc(Cl)cc2)C1", + "O=C(O)C1CC(=O)N(Cc2ccccc2Cl)C1", + "Cc1ccc(Cl)cc1N1CC(C(=O)O)CC1=O", + "CN1C(=O)CC(C(=O)O)C1c1cccc(Cl)c1", + "CC(=O)NC(C)(C(=O)O)c1cccc(C(F)(F)F)c1", + "O=C(O)c1cc(C(F)(F)F)ccc1N1CCOCC1", + "O=C(O)c1ccc(F)c(NC(=O)[C@@H]2CCCO2)c1", + "O=C(O)C1CC(O)CN1C(=O)c1ccc(F)cc1", + "CSc1nc(O)c(Cc2ccccc2)c(=O)[nH]1", + "CSc1ccc(C(=O)c2[nH]c(=O)[nH]c2C)cc1", + "CC(=O)/C=C(O)/C=C/c1ccc(O)cc1", + "CN(c1cccc(NS(=O)(=O)c2ccc(Br)s2)c1)S(C)(=O)=O", + "CC(C)(C)C(=O)NS(=O)(=O)c1ccc(C#N)c(Cl)c1", + "CC(C)n1cnc(S(=O)(=O)Nc2ccc(F)c(F)c2)c1", + "CC1CN(c2ncccc2C(F)(F)F)CC1C(=O)O", + "O=C(O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1", + "CCCn1nnc(NC(=S)NC(=O)c2ccc(F)cc2)n1", + "CC1=Nc2cccc(C(=O)O)c2C1(C)C", + "Cc1ccc2c(ccn2CCC(=O)O)c1", + "CC(Cn1ccc2ccccc21)C(=O)O", + "COc1ccc(N2CC(C(=O)O)CC2=O)cc1", + "O=C(O)C1CCCN1C(=O)c1ccccc1O", + "COc1ccccc1N1CC(C(=O)O)CC1=O", + "O=C(O)c1cccc(NC(=O)C2CCCO2)c1", + "CC(O)(CN1Cc2ccccc2C1=O)C(=O)O", + "Cc1ccc(C(=O)NCC(C)(O)C(=O)O)cc1Cl", + "Cc1nsc(N2CCN(c3nc(C(F)F)cc(=O)[nH]3)CC2)n1", + "O=S(=O)(NCC1(O)CCOC1)c1ccc(C(F)(F)F)cc1", + "Cc1cc(F)cc(S(=O)(=O)N2CCOCC2C(=O)O)c1", + "Cc1cccc(S(=O)(=O)N2CCOC(C(=O)O)C2)c1F", + "CC(C)(Cc1nc2ccccc2[nH]1)C(=O)O", + "CC(C)C(C(=O)O)n1cnc2ccccc21", + "O=C(O)C1CCCN(C(=O)c2ccccn2)C1", + "CC1(NC(=O)c2cccc(C(=O)O)n2)CCC1", + "O=C(O)C1CCCN(C(=O)c2ccncc2)C1", + "CC(C)(C)Cc1noc2ncc(C(=O)O)cc12", + "O=C(O)CNC(=O)N1CCc2ccccc2C1", + "CCN1C(=O)C[C@H](C(=O)O)[C@H]1c1cccnc1", + "CC1Nc2ccc(C(=O)O)cc2NC(=O)C1C", + "O=C(O)C1CCN(C(=O)c2cccnc2)CC1", + "O=C(O)CN1CCC(c2ccccc2)NC1=O", + "Cc1nc2onc(C)c2c(C)c1CCC(=O)O", + "O=C(O)C1CCCCN1C(=O)c1cccnc1", + "O=C(O)C1CCCN1C(=O)Nc1ccccc1", + "COc1ccc2[nH]cc(CC(N)C(=O)O)c2c1", + "CCN(c1cccc(O)c1)S(=O)(=O)c1csnc1OC", + "Cn1nncc1NS(=O)(=O)c1ccc2c(c1)CCCO2", + "O=S(=O)(NCc1cn(-c2ccc(O)cc2)nn1)C1CC1", + "O=C(O)c1ccc(S(=O)(=O)C2CCCC2)cc1", + "O=C(O)Cn1cc(NC(=O)C2CCC(F)(F)CC2)cn1", + "Cn1c(=O)cc(N2CC[C@H](NC(=O)OCC(F)(F)F)C2)[nH]c1=O", + "O=C(NCc1nc(=O)[nH][nH]1)c1coc(C2CCCC2)n1", + "O=C(Cc1ccn[nH]1)N1CCC(c2n[nH]c(=O)o2)CC1", + "C=C1[C@H](CO)[C@@H](O)C[C@@H]1n1cnc2c(=O)nc(N)[nH]c21", + "Cc1ccoc1C(=O)NC1CCC(C(=O)O)C1", + "Cc1ccc(C(=O)N2CCC(C)(C(=O)O)C2)o1", + "Cc1occc1C(=O)NC1(C(=O)O)CCCC1", + "COC1(c2ccc(C(=O)O)cn2)CCOCC1", + "CCOc1cc(NC(C)=O)ccc1C(=O)OC", + "COc1ccc(CC(NC(C)=O)C(=O)O)cc1", + "C[C@H](O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O", + "CC(C(=O)O)N(C)S(=O)(=O)c1ccc2c(c1)CCO2", + "O=C(O)c1cccc(CS(=O)(=O)N2CCC(O)C2)c1", + "O=C(O)CC1COCCN1S(=O)(=O)c1ccccc1", + "CC(CNC(=O)c1ccc(S(C)(=O)=O)cc1)C(=O)O", + "C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C([C@H]3CCCO3)S[C@H]12", + "CC(C)(C)OC(=O)N1CCc2c(C(F)(F)F)n[nH]c2C1", + "CC(C)(C)OC(=O)N1CCc2[nH]nc(C(F)(F)F)c2C1", + "CC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1ccc(=O)[nH]c1=O", + "CCc1nnc(NC(=O)N(C)C(C)c2cccs2)s1", + "CC(C)C(NC(=O)c1csc(C2CC2)n1)c1nn[nH]n1", + "C[C@H](O)[C@H](O)/C=C/c1cccc(O)c1CO", + "CCCCCc1cc(O)cc(O)c1C(=O)O", + "COCCc1nsc(N[C@@H](C)CNC(=O)c2ccsn2)n1", + "CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(Br)[nH]1", + "CC(C)(C)OC(=O)N1CCC(C(=O)C(F)(F)F)CC1", + "CCC(NC(=O)N1CCS(=O)(=O)CC1)c1nc(C)cs1", + "O=C(CC1(O)CCCCC1)NCCc1nc(=O)o[nH]1", + "CC(C)(C)OC(=O)N1CCC2(CC1)NC(=O)NC2=O", + "O=C(NCC1CCN(CC(F)(F)F)C1)N1CCS(=O)(=O)CC1", + "O=C(NS(=O)(=O)CC1CCCCO1)C1CCCC1", + "CS/C=C/C(=O)NCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O", + "O=C(Nc1ccc(Cl)nc1)c1ccc(F)c(F)c1", + "N#Cc1cc(NS(=O)(=O)c2ccc(C(=O)O)s2)ccc1Cl", + "Ic1ccc2[nH]c3ccc(I)cc3c2c1", + "N#Cc1cc(Br)cc(S(=O)(=O)NC(=O)Cn2cc(Cl)cn2)c1", + "N#Cc1cn[nH]c1NC(=O)COc1ccc(Cl)cc1Cl", + "CCOc1c(Br)ccc2c1sc1nc[nH]c(=O)c12", + "O=C(Nc1cccnc1)Nc1cc(Cl)ccc1Cl", + "O=C(O)CCc1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12", + "O=C(Cn1nnnc1-c1ccc(Cl)cc1)Nc1nccs1", + "O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1ccc(O)cc1", + "O=C(Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1)C1CC1", + "O=C(O)c1oc2ccccc2c1Cn1cccn1", + "O=C(O)c1ccccc1C(=O)Nc1ccccn1", + "O=C(O)c1cccc(NC(=O)c2cccnc2)c1", + "O=C(Nc1cnccc1C(=O)O)c1ccccc1", + "Cn1cc(C(=O)O)c(-c2coc3ccccc23)n1", + "S=C(Nc1ccccc1)Nc1ccccc1Br", + "OC(CNc1ncc(Cl)cn1)(c1ccccc1)C(F)(F)F", + "O=C(NC(=S)NCc1cccs1)c1ccc(Cl)cc1", + "Cc1csc(SCC(=O)Nc2nc3ccccc3s2)n1", + "CCn1c(Sc2ncc(C#N)c(N)n2)nnc1-c1ccco1", + "CNC(=O)C1=C(C)NC(=S)NC1c1ccc(Cl)cc1Cl", + "C[C@H]1CN(S(=O)(=O)c2ccc(C#N)c(Cl)c2)C[C@@H]1C(=O)O", + "COc1ccc(OC)c(NS(=O)(=O)c2ccc(Cl)nc2)c1", + "CC1=NS(=O)(=O)N(C)C=C1C(=O)OCc1ccccc1Cl", + "Cn1cc(CC(NS(=O)(=O)c2ccc(F)cc2F)C(=O)O)cn1", + "O=C(O)C1CN(S(=O)(=O)c2c[nH]c3ncccc23)CCC1(F)F", + "CN(C(C(=O)O)c1c(F)cccc1F)S(=O)(=O)c1cn(C)cn1", + "COc1coc(C(=O)Nc2nnc(C3CCCO3)s2)cc1=O", + "O=C(O)CCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1", + "CC(=O)Nc1nnc(CC(=O)N/N=C/c2ccccc2)s1", + "CCC(C)NC(=O)NC1(C(F)(F)F)Oc2ccc(Cl)cc2O1", + "O=C(O)CC1C(=O)NCCN1Cc1ccc(F)cc1Cl", + "CCn1c(CNc2ccc(Cl)cc2)nnc1SCC#N", + "Cc1cccc(S(=O)(=O)N2CCC(C(=O)O)(C(F)(F)F)C2)c1", + "O=C(O)CC1CCCN1S(=O)(=O)c1cccc(C(F)(F)F)c1", + "O=C(O)C1CCCN1Cc1nc2c(F)cccc2[nH]1", + "COc1ncc(NS(=O)(=O)Cc2ccccc2F)c(OC)n1", + "COc1ccc(F)cc1S(=O)(=O)NCCn1ncccc1=O", + "CSc1nc(=O)c(Cc2ccccc2)c(C)[nH]1", + "CNC(=O)NC(=O)CSc1nnc(Cc2ccccc2)o1", + "O=C(NCCNS(=O)(=O)c1ccccc1)c1cnccn1", + "COc1cccc(NC(=O)CSc2nc(=O)cc(N)[nH]2)c1", + "Cc1cc(S(=O)(=O)Nc2cnn(CC(N)=O)c2)ccc1C(=O)O", + "Cc1ccc(C(=O)NC(=S)N2CCCC2)cc1Br", + "CC(C)N1C(=O)CC(NC(=O)Nc2cncc(Cl)c2)C1=O", + "COC1CCN(C(=O)c2cc(C(F)(F)F)c[nH]c2=O)CC1", + "CNC(=O)CSc1nc2sc3c(c2c(=O)[nH]1)CCCC3", + "COCc1nnc(NC(=O)CSc2ccc(C)cc2)s1", + "CCOCc1nnc(NC(=O)CSc2ccccc2)s1", + "CSc1ncc(C)c(Nc2ccc(S(C)(=O)=O)cc2)n1", + "O=S(=O)(NC1CCN(c2nccs2)C1)c1ccccc1", + "CCCN(CC(=O)O)S(=O)(=O)c1csc2ccccc12", + "COc1ccc(S(=O)(=O)NCc2cccs2)cc1OC", + "Cc1c(Br)cccc1C(=O)NC1(CO)CCOC1", + "O=C(NCC1(O)CCOCC1)c1cccc(Br)c1", + "O=C(NCC1(O)CSCCSC1)c1cccc(Cl)c1", + "CC(C)CCC(=O)NS(=O)(=O)c1cccc(C#N)c1", + "O=C(O)c1csc(CCNC(=O)C2CC=CCC2)n1", + "O=C(O)C1CC2CCCCC2N1C(=O)c1cscn1", + "O=C1CCCN1C1CCN(c2ncnc3nc[nH]c23)C1", + "C[C@H]1C[C@]2(C(=O)Nc3nn[nH]c3-c3ccnn3C)C[C@H]12", + "O=c1[nH]nc(CNc2nc(C3CC3)nc3c2CCC3)[nH]1", + "CNC(=O)NC(=O)CSc1c2c(nc3ncnn13)CCCC2", + "CNC(=O)NC(=O)CSc1nnc(-c2ccc(C)cc2)n1N", + "CC1CCC(NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CC1", + "O=C(Nc1nnc(CC(F)(F)F)s1)N1CCCC1C1CCCO1", + "CCc1nn(C)cc1NC(=O)NCc1cc(C(F)(F)F)nn1C", + "O=C(CCn1[nH]c(=O)ccc1=O)N1CC[C@H]2C[C@@]2(O)C1", + "O=C(NCC1COCCO1)c1cc(=O)[nH]c(C2CC2)n1", + "C[C@H]1CN(C(=O)c2cnc3[nH]c(=O)[nH]c3c2)CCN1S(C)(=O)=O", + "CCCCOC(=O)Nc1ccc(S(=O)(=O)Nn2cnnc2)cc1", + "COCC(C)(CC(=O)O)NC(=O)c1ccc(=O)n(C)c1", + "NC(=O)NC(=O)CCN1CCN(C(=O)c2ccsc2)CC1", + "CCC(C)NC(=O)Cn1ncc2c(c1=O)N(C)C(=O)CS2", + "O=C(NC1CCOCC1)N1CCN(c2nccs2)C(=O)C1", + "O=S(=O)(NCCn1cc(-c2ccoc2)cn1)N1CCCC1", + "Cc1nn(C)c(C)c1S(=O)(=O)NC1CN(c2cnccn2)C1", + "CC(=O)Nc1nnc(CCCCCc2nnc(NC(C)=O)s2)s1", + "Cc1cc(NC(=O)N2CCCC(O)(C(F)(F)F)CC2)n(C)n1", + "CC1(C)CC(NC(=O)Nc2cnn(CC(F)(F)F)c2)CCO1", + "CNC(=O)c1cccc(NC(=O)[C@H](N)CCSC)c1", + "CC(C)C(=O)Nc1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1", + "CC(C)C(=O)OC[C@H]1O[C@@H](n2ccc(NO)nc2=O)[C@H](O)[C@@H]1O", + "COCc1nc2n(n1)CC(NC(=O)Nc1cnn(C)c1)CC2", + "O=C(O)C1(C(=O)N2CC3CCCCC3C2)CC1", + "O=C(O)CNC(=O)C12CC3CC(CC(C3)C1)C2", + "O=C(O)c1sccc1CN1CCCCCC1CO", + "Cc1cc(C(=O)NCC2(O)CSCCSC2)c(C)o1", + "CNC(=O)CN1CCN(C(=O)Nc2ccnnc2C)CC1", + "CO[C@@H]([C@@H]1OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O)[C@H](O)CO", + "C/C=C/C=C(\\C)C(=O)NC(CO)C(C)(O)CC", + "CCC(CC)C1CC(NS(=O)(=O)c2cn(C)nn2)CCO1", + "CCCCNC(=O)NC(=O)CN1CCCC(O)(C(N)=O)C1", + "Cc1nc(C(F)(F)F)c(C(=O)Nc2c(Br)cc(OC(F)(F)F)cc2Br)s1", + "O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)ccc1O", + "O=C(Nc1cc(Cl)ccc1C(F)(F)F)c1ccncc1", + "O=C(O)c1ccc(-c2cccc(Br)c2)cc1", + "O=C(O)c1ccccc1NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1", + "O=C(O)c1cccnc1Nc1cccc(C(F)(F)F)c1", + "O=C(Nc1ccccc1)c1nc(-c2ccncn2)no1", + "O=C1Nc2ccc(S(=O)(=O)Nc3ncn[nH]3)c3cccc1c23", + "O=c1[nH]nc(Sc2ncc([N+](=O)[O-])s2)n1-c1ccc2c(c1)OCCO2", + "Cc1sc2[nH]c(=O)n(-c3ccc(Cl)c(Cl)c3)c(=O)c2c1C", + "Cc1nn(Cc2ccc(Cl)cc2Cl)c2sc(C(=O)O)cc12", + "O=C(Nc1nc2ccccc2s1)Nc1ccccc1Cl", + "Cc1nnc(NC(=O)c2nn(-c3ccc(Cl)cc3)ccc2=O)s1", + "O=c1onc(Cc2ccc(F)cc2)n1Cc1nc(CC(F)(F)F)no1", + "Cc1cnc(NC(=O)c2c[nH]c3c(F)cccc3c2=O)s1", + "O=C(Nc1nnc(Cc2cccs2)o1)c1ccc(F)cc1", + "Cc1c(O)c(O)cc2oc3cc(O)cc(O)c3c(=O)c12", + "COc1c(O)cc(O)c2c(=O)c3ccc(O)cc3oc12", + "COc1cc(O)c2c(=O)c3c(O)ccc(O)c3oc2c1", + "S=c1[nH]c2cc(Br)ccc2n1Cc1ccccc1", + "O=C(O)CNC(=O)c1ncc(-c2cccc(Cl)c2)cc1O", + "Cc1c(Nc2ncccc2C(=O)O)cccc1C(F)(F)F", + "CNc1cc2c(Nc3cccc(Br)c3)ncnc2cn1", + "O=C(CCc1ccco1)Nc1cc(Br)cc(C(=O)O)c1", + "O=C(NCCNC(=O)c1ccc(Cl)cc1Cl)c1cnccn1", + "O=C(Nc1ccc(Cl)cc1)c1cnn2c1NCCC2C(F)(F)F", + "Cn1nnc2cc(NC(=O)Nc3ccc(Cl)cc3)ccc21", + "Cc1cc2ncc(NS(=O)(=O)Cc3cc(F)ccc3F)cn2n1", + "O=C(O)c1cccc(CNC(=O)c2ccccn2)c1", + "O=C(O)C1CC1C(=O)Nc1ccc2ncccc2c1", + "Cc1cccc(C(=O)O)c1NC(=O)c1ccncc1", + "C[C@@H]1CC(=O)NN=C1c1ccc(NN=C(C#N)C#N)cc1", + "O=C(O)C[C@H](C(=O)O)[C@H]1c2c(cc(O)c(O)c2O)C(=O)O[C@@H]1C(=O)O", + "CC1(O)Cc2oc3cc(O)c(O)c(C(=O)O)c3c(=O)c2CO1", + "O=C(CCSc1ccccn1)Nc1ccc(Br)cc1", + "O=C(C(O)c1cc(Cl)cc(Cl)c1)N1CCc2[nH]ncc2C1", + "O=C(O)C1CC=CCC1C(=O)Nc1cc(Cl)ccc1Cl", + "CN1c2ccc(NC(=O)c3cncc(F)c3)cc2N(C)S1(=O)=O", + "CC(=O)N1CC(C#N)C2(C1)C(=O)Nc1ccccc12", + "O=C(O)C1CC2CCC1N2C(=O)c1ncnc2ccsc12", + "COc1ccccc1NS(=O)(=O)c1c[nH]c2ncccc12", + "COc1ccc(/C=C/c2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])cc1OC", + "Cc1ccc(-n2cc(C(=O)O)ccc2=O)cc1C", + "Cc1cc(=O)n(-c2ccccc2)c(C)c1C(=O)O", + "Cc1cccc(Nc2cc(Cl)nc(SCC(=O)O)n2)c1C", + "CCC(=O)Nc1c2c(nn1-c1cccc(Cl)c1)C[S+]([O-])C2", + "Cc1sc(NC(=O)Nc2ccc(Cl)cc2)c(C(N)=O)c1C", + "CNC(=O)c1nc(C(=O)NCCc2ccc(Cl)cc2)cs1", + "CC(C)c1nc(NC(=O)c2cc3c(Cl)cccc3[nH]2)n[nH]1", + "O=C(NC1CN(c2ncnc3ccsc23)C1)C1CC(F)(F)C1", + "CC(=O)N1CCN(C(=O)c2cncc3[nH]c(C(F)(F)F)nc23)CC1", + "O=C(O)C1CCN(C(=O)CSc2ccc3nnc(C(F)(F)F)n3n2)CC1", + "O=C(O)CC1(NC(=O)c2cccc(C(F)(F)F)c2)CCC1", + "CCn1cc(C(=O)Nc2ccc(-n3ccnn3)cc2)cn1", + "Cc1nc(-c2cccc(NC(=O)c3cnn(C)c3)c2)n[nH]1", + "Cc1cc(C)n(CCC(=O)Nc2cc(Cl)cc(Cl)c2)n1", + "O=C(Nc1cc(Cl)cc(Cl)c1)[C@H]1CCCC[C@H]1C(=O)O", + "Cn1cccc1C(O)CNS(=O)(=O)c1ccc(OC(F)(F)F)cc1", + "Cc1nc(N(C)C2CN(c3cnccn3)C2)cc(C(F)(F)F)n1", + "O=C(O)C1CCCN1C(=O)Cc1[nH]nc2ccccc12", + "O=C(O)CCCCNC(=O)c1ccc2nccnc2c1", + "Cn1nccc1C(=O)NCC(C(=O)O)c1ccccc1", + "O=C(c1ccccc1)N1CCC(c2n[nH]c(=O)o2)CC1", + "Cn1nc(C(=O)N2CCC(C(=O)O)C2)c2ccccc21", + "COC(=O)c1[nH]ncc1NC(=O)[C@H](C)c1ccccc1", + "COC(=O)c1n[nH]c2ccc(C(=O)N3CCCC3)cc12", + "CCSc1nnc(NC(=O)C2CC2c2ccccc2)s1", + "COc1c(C)cnc(CSc2nc3sccc3[nH]2)c1C", + "O=C1CN(C(=O)c2cn[nH]c2-c2ccncc2)CCCN1", + "O=C(NCC1(O)CSCCSC1)Nc1ccc(C(F)(F)F)cc1", + "CC(C)C1C(=O)NCCN1C(=O)Nc1ccc(C(F)(F)F)nc1", + "CS(=O)(=O)Nc1cc(C(=O)N2CCOCC23CC3)ccc1F", + "NC(=O)NC(=O)c1cccc(NC(=O)CN2CCCNC2=O)c1", + "CC(NC(=O)CSc1nc(N)cc(N)n1)c1ccccc1", + "Cc1cnn(CCC(=O)NNC(=S)Nc2ccccc2)c1", + "Cc1ccn(CC(=O)NNC(=S)NCc2ccccc2)n1", + "Cc1c(Br)cc(F)cc1C(=O)N(CC(N)=O)CC(C)C", + "CC(Cc1ccccc1Cl)C(=O)NC(C)(C)c1nn[nH]n1", + "CCC1C(=O)NCCN1CC(=O)Nc1cccc(F)c1", + "Cc1noc(C)c1S(=O)(=O)NC1(c2cccs2)CCOCC1", + "CC(C)(CCC(=O)O)NC(=O)COc1ccc([N+](=O)[O-])cc1", + "Cc1ccc(-c2noc(C3CCN(S(C)(=O)=O)CC3)n2)c(=O)[nH]1", + "Cc1cnn(C)c1S(=O)(=O)NCC(Cc1ccccn1)C(=O)O", + "O=C(O)C(CNS(=O)(=O)N1CCCC1)Cc1ccc(Cl)cc1", + "CC(NC(=O)c1cc(S(N)(=O)=O)c(Cl)o1)C1CC2CCC1C2", + "O=S(=O)(NC1CCCCCC1)c1ccc(OC(F)F)cc1", + "CCCCN(C)S(=O)(=O)c1ccc(NC(=O)CC(F)(F)F)cc1", + "Cc1c[nH]c(=O)c(CNC(=O)NC2CCN(CC(F)(F)F)C2)c1", + "CC1CN(C(=O)NCc2ccc(C(N)=O)o2)CCN1CC(F)(F)F", + "C[C@@H](CO)NS(=O)(=O)c1cc(F)ccc1NCc1ccn(C)n1", + "Cc1cc(C(=O)N(CCC(=O)O)CC2CCCO2)ncn1", + "NC(=O)NCCCC(NC(=O)Cc1ccccc1)C(=O)O", + "CC(C)c1nc(C2CN(C(=O)C3(C(=O)O)CC3)CCO2)no1", + "O=C(CCN1C[C@H](O)C[C@H]1CO)Nc1ccccc1[N+](=O)[O-]", + "NC(=O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1", + "CCCCn1nnnc1NCc1cc(Cl)c(OC)c(OC)c1", + "Cn1ncc(NC(=O)N2CCOC(C3CCCO3)C2)c1C(F)F", + "CC(C)[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O", + "CC(C)(C)OC(=O)N[C@@H](Cc1cccc(N)c1)C(=O)O", + "CC(C)(C)OC(=O)Nc1ccc(C(N)CC(=O)O)cc1", + "Cc1cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)ccn1", + "Cc1sc2nc(SCC(=O)NCCOCCO)nc(N)c2c1C", + "CN(C)S(=O)(=O)Nc1cccc(OC(=O)N2CCCCC2)c1", + "CCOC(=O)NS(=O)(=O)c1cnccc1NC1CCCCC1", + "CCCN1CCC(CNc2nccc3[nH]cnc23)C1", + "CC(C)Cc1ccc([C@@H](C)C(=O)NS(C)(=O)=O)cc1", + "CC(C)(C)c1cnc(NC(=O)NC2CC(O)C2(C)C)s1", + "CC(C)C(C)NC(=O)C1CCN(C(=O)c2cn[nH]n2)CC1", + "CO[C@H]([C@@H](C)C(=O)O)[C@@H]1CCCN1C(=O)OC(C)(C)C", + "O=C(O)c1ccc2nc(-c3cc(Cl)cc(Cl)c3)oc2c1", + "O=C(O)c1ccc(-c2nc3cc(Cl)cc(Cl)c3o2)cc1", + "O=C(O)c1ccc2nc(-c3ccccc3Br)sc2c1", + "O=C1c2ccc(O)cc2C(=O)c2ccc(O)cc21", + "O=C1c2ccccc2C(=O)c2c1ccc(O)c2O", + "O=C1c2ccccc2C(=O)c2c(O)cc(O)cc21", + "O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)O)c(O)c2O", + "O=C(Cc1ccc(F)cc1)Nc1nc2c(Cl)cccc2s1", + "O=c1nc(SCc2cccc3nsnc23)[nH]c2ccccc12", + "Cc1cc(Sc2ncn[nH]2)n2c(nc3ccccc32)c1C#N", + "CNC(=O)c1cc2c(Oc3ccc(Br)cc3)cncc2s1", + "Brc1ccc(Nc2nc(-c3ccccc3)cs2)cc1", + "O=C(Cc1nc(-c2ccccn2)n[nH]1)Nc1cc(F)ccc1F", + "O=C(Nc1ccc(F)c(F)c1)c1ccc2nnc(C3CC3)n2n1", + "O=C(Nc1cccc(NC(=O)c2cccs2)n1)c1cccs1", + "O=C1CCCC2=C1C(c1ccc(Cl)cc1Cl)n1ncnc1N2", + "Cn1cc(C(F)(F)F)nc1-c1cc(C(=O)NC2CC2)c(Cl)cc1F", + "CCc1nnc(NC(=O)c2ccc(-c3ccccc3Cl)o2)s1", + "CSc1nc(N)nc(SCC(=O)c2ccc3c(c2)OCO3)c1C#N", + "O=C(NC(=S)NCc1ccccc1)c1ccc(Br)cc1", + "Cc1ccc2nc(SCc3ccc(Br)cc3)[nH]c2c1", + "O=C(O)CN(C(=O)c1ccnc2cc(Cl)ccc12)C1CC1", + "Cc1ccc(NS(=O)(=O)Cc2noc3ccccc23)c(Cl)c1", + "Cc1ccc(Nc2nc(N)c3ccccc3n2)cc1Cl", + "CC(C)c1cc(-c2nnc3sc(-c4ccccc4Cl)nn23)n[nH]1", + "Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=S)Nc1c(F)cccc1F", + "CC(NS(=O)(=O)c1cccc(C(=O)O)c1)c1cc(F)ccc1F", + "O=C(O)c1cccc(CNS(=O)(=O)c2ccc(C(F)F)cc2)c1", + "CC(=O)c1ccc(NS(C)(=O)=O)c(Oc2ccc(F)cc2F)c1", + "O=C1CCc2cc(S(=O)(=O)Nc3ccccc3)c(F)cc2N1", + "Cc1ccc(NS(=O)(=O)Cc2noc3ccccc23)cc1F", + "N[C@@H](Cc1ccc(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O", + "N[C@@H](Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1)C(=O)O", + "O=C(O)CNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O", + "O=C(Cc1cccs1)Nc1nnc(Cc2ccccc2)s1", + "Cc1sc(NC(=S)NC(=O)c2ccccc2)c(C#N)c1C", + "O=C(CSCc1ccc2nsnc2c1)Nc1ccccc1", + "Cc1c(Br)c(C(=O)NCc2cc3cc(Cl)ccc3[nH]2)nn1C", + "Brc1ccc(CNCc2nc3ccccc3[nH]2)cc1", + "O=C(NCC1(c2ccsc2)CC1)Nc1ccc(Cl)c(Cl)c1", + "COc1cc(OC(F)F)ccc1-c1cnc2c(S(N)(=O)=O)c(C)nn2c1", + "CN(Cc1ccccc1C(F)(F)F)C(=O)Cn1cc(C(=O)O)cn1", + "O=C(Cc1n[nH]c(=O)c2ccccc12)N1CCOC(C(F)(F)F)C1", + "O=C(Nc1ccc(C(F)(F)F)nc1)c1coc(C2CCOCC2)n1", + "Cc1c(C(=O)N2CCC[C@H]2C(=O)O)oc2c(F)cccc12", + "O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1cccnc1", + "O=C(NC(Cc1ccccc1)C(=O)O)c1cccnc1", + "CCOc1ccc(S(=O)(=O)Nc2nccs2)c2ccccc12", + "Cc1sc2nc(CS(=O)(=O)c3ccccc3)[nH]c(=O)c2c1C", + "O=C(O)COc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O", + "C/C(=C1/C(=O)Nc2ccc(NC(N)=O)cc21)c1ccc[nH]1", + "O=C(NCCn1ccnc1)c1c[nH]c(=O)c2ccccc12", + "NC(=O)c1cccc(C(=O)NC(C(N)=O)c2ccccc2)n1", + "CC(C)=CCC1=C(O)c2ccccc2C(=O)C1=O", + "COc1cc(O)cc(/C=C/c2cccc(O)c2)c1", + "COc1cc(O)cc(/C=C/c2ccc(O)cc2)c1", + "CC(C)c1cc(Br)c(NC(=O)Nc2cccnc2)c(Br)c1", + "CCCNC(=O)NS(=O)(=O)c1cnccc1Sc1ccc(Cl)c(Cl)c1", + "O=C(O)C1C2CCC(C2)C1C(=O)Nc1ccc(Cl)c(Cl)c1", + "Cn1ncc(NC(=O)N2CC(c3ccc(Cl)cc3)C2)c1C(F)F", + "CC(O)(CNC(=O)c1c(F)cccc1Cl)Cc1ccco1", + "Cc1cc(C(=O)Nc2ccc(OCC(=O)O)c(Cl)c2)c(C)[nH]1", + "CCC(NC(=O)c1ncoc1C)(C(=O)O)c1ccc(Cl)cc1", + "Cc1ccc(NC(=S)NNC(=O)Nc2ccc(Cl)cc2)cc1", + "O=C(O)c1cccc(C(=O)NC[C@]23OCCC[C@H]2C3(F)F)c1", + "O=C(c1cc(O)ccc1C(F)(F)F)N1CCN(C2CC2)C(=O)C1", + "O=C(NCCC(O)c1ccco1)Nc1ccc(C(F)(F)F)cc1", + "COC(CNC(=O)Nc1ccccc1C(F)(F)F)c1ccco1", + "CC(NC(=O)Nc1csnc1-c1ccccc1)C(=O)NCC(F)(F)F", + "CC1OCCC1C(=O)Nc1ncc(-c2ccc(F)cc2)s1", + "O=C(NCCCNC(=O)c1ccccc1F)c1cccs1", + "CC(NC(=S)Nc1ccc(F)cc1)c1ccccc1", + "CCCSCc1nnc2sc(-c3cc4ccccc4[nH]3)nn12", + "CCNC(=S)NNc1ncnc2scc(-c3ccccc3)c12", + "CCOC(=O)COc1ccc(/C=C2/SC(=S)NC2=O)cc1OC", + "O=S(=O)(NC1CCN(c2ccccn2)C1)c1cccc(Cl)c1", + "COc1cc(NC(=S)NCc2cccnc2)c(OC)cc1Cl", + "Cc1ccc(Cl)cc1NC(=O)c1c2c(nn1C)CCS(=O)(=O)C2", + "O=C(NCC1(c2ccsc2)CCOCC1)c1ccc(Cl)s1", + "CCCNc1c(F)cc2c(=O)c(C(=O)O)cn(CC)c2c1F", + "COc1ccc(C(C)NC(=O)c2c(C(=O)O)cnn2C)cc1F", + "O=C(Nc1onc2c1CSC2)C1(c2cccs2)CCCC1", + "O=C(NC(=S)N(CCO)Cc1ccccc1)c1cccs1", + "O=C(O)c1cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)cs1", + "CCOC(=O)NS(=O)(=O)c1cnccc1Sc1cccc(C)c1", + "COc1cccc(C(CC(=O)O)NC(=O)c2ncoc2C)c1", + "COc1ccc(C(NC(=O)Cc2cc(C)on2)C(=O)O)cc1", + "CC(C)c1cc(C(=O)N2CCc3occc3C2C(=O)O)on1", + "CCOc1ccc(NC(=O)CCc2ocnc2C(=O)O)cc1", + "COC(=O)C1C2c3ccccc3O[C@]1(C)NC(=O)N2C(C)=O", + "O=C(O)CCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O", + "O=C(CCc1cc(=O)[nH]o1)N[C@@H](Cc1ccccc1)C(=O)O", + "CC(C)n1cc(NC(=O)c2ccc3c(c2)NC(=O)CO3)cn1", + "Cc1cccc(-n2cc(C(=O)N3CCC(C(=O)O)C3)nn2)c1", + "COc1cccc(C(=O)NCCNC(=O)c2cnccn2)c1", + "CC(=O)N1Cc2ccc(S(=O)(=O)Nc3cnc(C)nc3)cc2C1", + "CCOc1ccc(S(=O)(=O)Nc2cnc3ccnn3c2)cc1C", + "COC(=O)c1ccc(NC(=O)Nc2c3c(nn2C)CSC3)cc1", + "COc1nc(CNC(=O)c2ccc(C(C)=O)cc2)nc(OC)n1", + "O=C(CN1C(=O)CCC1=O)NCC(c1ccco1)n1cccn1", + "CC1CCc2c(sc(NC(=O)c3ccn(C)n3)c2C#N)C1", + "CCn1cc(NC(=O)Nc2nc(C)cs2)c2ccccc21", + "CC(O)(CNc1ncnc2cnccc12)Cc1ccsc1", + "CCCc1cc(=O)nc(SCc2nc3ccccc3[nH]2)[nH]1", + "O=C1NCCN1C(=O)N1CC(n2cc(-c3ccccc3)nn2)C1", + "Cc1cc(=O)[nH]c2cc(NC(=O)CCCn3cnnn3)ccc12", + "CC(C)c1nc(NC(=O)Cn2cnc3ccccc3c2=O)n[nH]1", + "Cc1nccn1-c1cc(NCCNC(=O)c2ccco2)ncn1", + "O=c1ccc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2o1", + "O=c1ccc2ccc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2o1", + "O=c1ccc2cc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2o1", + "Cn1cc(CCNC(=O)c2cc(Br)cnc2C2CC2)cn1", + "O=C(NC1CN2CCC1CC2)c1cc(Br)cc2[nH]cnc12", + "O=C(Cc1c[nH]c2cc(Cl)ccc12)NCC1CCOC1", + "CC(C)(C)NS(=O)(=O)c1cncc(-c2cc(F)c3nc(N)nn3c2)c1", + "Cc1ccccc1NC(=O)Cn1ccnc1C1CC1", + "O=C(Nc1cccc2ccccc12)NC1CCNC1", + "O=C(Nc1cnc2ccccc2c1)NC1CCCC1", + "Cc1nc2ccc(NC(=O)C3CC4CC4C3)cc2[nH]1", + "C=CCCC(=O)Nc1nc(-c2ccc(NS(C)(=O)=O)cc2)cs1", + "Cc1ccc(C(=O)Nc2nccs2)cc1S(=O)(=O)N1CCCC1", + "Cc1cnn(C)c1S(=O)(=O)N1CCc2ccc(C(=O)O)cc2C1", + "CN(c1ccc(C(=O)O)cc1)S(=O)(=O)c1ccnn1C1CCC1", + "COc1ccc(C)cc1S(=O)(=O)N1CCc2nc[nH]c(=O)c2C1", + "Cc1ccc(CNS(=O)(=O)c2ccc(-c3n[nH]c(C)c3C)o2)o1", + "COc1ccccc1CN(C1CC1)S(=O)(=O)c1[nH]ncc1C(=O)O", + "O=S(=O)(Nc1cccc2cn[nH]c12)c1ccnn1CC1CCC1", + "CCn1nccc1C(=O)NCCn1c(C)nc2sccc2c1=O", + "Cc1nnsc1CNc1ncnc2sc3c(c12)CCC(C)C3", + "CS(=O)(=O)c1cc(NC(=O)CC2C=CCC2)cc(C(=O)O)c1", + "COC(=O)c1cc(C)sc1NC(=O)C1CC=CCC1C(=O)O", + "C[C@]1(C(=O)NS(=O)(=O)Cc2cccc(Cl)c2)C[C@H]2CC[C@@H]1O2", + "CC(O)(CNS(=O)(=O)Cc1ccccc1Cl)Cc1ccco1", + "CN(C)c1ncc(NC(=O)Nc2cc(F)cc(F)c2)c(N(C)C)n1", + "CC(C)c1nc(N2CCN(c3ncncc3F)CC2)[nH]c(=O)c1F", + "Cn1cnnc1N1CCN(C(C(=O)O)c2ccc(F)cc2)CC1", + "O=c1[nH]c(N2CCN(Cc3cocn3)CC2)nc(C2CC2)c1F", + "O=C1CN(C2CCN(c3ncncc3F)CC2)C(=O)N1C1CC1", + "CC(O)(CNS(=O)(=O)Cc1cccc(F)c1)Cc1ccsc1", + "O=C1CC(C(=O)NC2c3ccccc3CC2O)CCN1", + "CCCCC(NC(=O)c1cc2ccccc2[nH]1)C(=O)O", + "CCC(NC(=O)CCc1c[nH]c2ccccc12)C(=O)O", + "CC(C)C[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)O", + "CC[C@@H](C)[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)O", + "CC(C)[C@H](NC(=O)c1ccc2ccn(C)c2c1)C(=O)O", + "CC(C)[C@H](NC(=O)c1ccc2c(ccn2C)c1)C(=O)O", + "Cc1cc(S(=O)(=O)O)c2c(C)ccc(C(C)C)cc1-2", + "Cc1cc(C(F)(F)F)ccc1S(=O)(=O)NC1CCN(CC(=O)O)CC1", + "CCNC(=O)N1CCC(c2nc3c(F)cccc3[nH]2)CC1", + "Cc1cccn2c(NC(=O)C(C)C3CCC3)cnc12", + "CS(=O)(=O)N1CCCC(NC(=O)c2cc3ccccc3[nH]2)C1", + "O=C(Cn1cnc2sccc2c1=O)NCC1(O)CCCCC1", + "Cc1noc2ncc(S(=O)(=O)NCCC3=CCCCC3)cc12", + "NS(=O)(=O)CC1CCCN(C(=O)c2cc3ccccc3[nH]2)C1", + "N#Cc1ccc(S(=O)(=O)N2CCCC3CC32)c(NCCO)c1", + "Cc1n[nH]c(C)c1NS(=O)(=O)c1ccc2c(c1)CC(C)(C)O2", + "CCCS(=O)(=O)Nc1cccc(-c2ccc(OCC)nn2)c1", + "CC[C@@H](C)[C@H](NC(=O)c1sc(-n2cccc2)nc1C)C(=O)O", + "Cc1nc(-n2cccc2)sc1C(=O)N[C@@H](CC(C)C)C(=O)O", + "Cc1cccc(C)c1OCC(=O)NNC(=S)NC(=O)C1CC1", + "Cn1ccc(-c2nc(CN3CCC(c4ncn[nH]4)CC3)cs2)n1", + "Cc1ccsc1C(O)CNS(=O)(=O)CCc1ccccc1", + "CCOc1ccc(S(=O)(=O)NCCSCc2ccco2)cc1", + "CC(=O)N(CC(=O)O)CC1(c2ccc(Cl)s2)CCCCC1", + "CC1(C)OCCC1NC(=O)NCc1ccc(C(F)F)cc1", + "Cc1cccc(C2(C(=O)N3CCC(S(N)(=O)=O)C3)CC2)c1", + "Cc1ccc(C(C)(C)C)cc1S(=O)(=O)Nc1cnoc1C", + "CC1(C)C2CCC1(CS(=O)(=O)Nc1ccccn1)C(=O)C2", + "CCOC(=O)c1ccc(NC(=S)N2CCC(O)CC2)cc1", + "CN1C(=O)Cc2cc(NS(=O)(=O)C3CCCCC3)ccc21", + "Cc1ccc(NC(=O)CSCC(=O)N2CCOCC2)cc1", + "CCc1[nH]c(=O)c(C(=O)N(C)CCn2cccn2)cc1C", + "Cc1nnc2ccc(C(=O)NC3CCOC(C)(C)C3)cn12", + "CC[C@@H](C)[C@@H](CO)NC(=O)c1cc(-c2ccccn2)n[nH]1", + "C/C=C/CCc1cc(O)c2c(c1)OC(C)C2CO", + "C=C(C(=O)O)[C@@H]1CC[C@H](C)[C@@H]2CC(=O)C(C)=C2C1", + "C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@]1(CCC(=O)O1)C2(C)O", + "C=C1C(=O)O[C@@H]2[C@H]1CCC(C)=C(CCC(=O)O)[C@@]2(C)O", + "CC1=C2C[C@H]3O[C@@]3(C)CCC3O[C@@]3(C)C[C@@]2(O)OC1=O", + "O=C(CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(O)cc1", + "CC(=O)c1c(C)cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1O", + "Brc1cnccc1OC1CCN(CC2CCCCO2)C1", + "CC1CN(C(=O)CCCNS(=O)(=O)c2ccc(F)cc2)CCO1", + "O=C(O)CC1(NC(=O)C2CCc3cncn3C2)CCCOC1", + "COc1cn2c(cc1=O)C(=O)N(CCNC(=O)C(C)C)CC2", + "CN1CCN(S(=O)(=O)c2ccc(NC(=O)CCC(=O)O)cc2)CC1", + "CCCC(C)c1cc(NS(=O)(=O)c2cc(C(=O)OC)oc2C)n[nH]1", + "NC(=O)C1(O)CCN(c2nn3cc(C4CCCC4)nc3s2)CC1", + "CNC(=O)CN1CCC(NC(=O)c2sc3nccn3c2C)CC1", + "Cn1c(N2CCCC(NS(=O)(=O)C3CC3)C2)nc2cccnc21", + "Cc1cc2ncnc(N3CC(CN(C)S(=O)(=O)C4CC4)C3)c2[nH]1", + "COc1cn(CC(=O)Nc2n[nH]c(CC(C)C)n2)c(C)cc1=O", + "NC(=O)C1CN(C(=O)Nc2ccc(N3CCOCC3)nc2)CCO1", + "CC1CC(NS(=O)(=O)c2cc(F)ccc2NCC(=O)N(C)C)C1", + "CC(C)CNS(=O)(=O)c1cc(-c2nc(CC(C)C)cs2)cs1", + "CCOc1ccccc1NC(=O)NCC1(O)CSCCSC1", + "CC(C)c1cc(NC(=O)N2CCC(Cn3ccnn3)CC2)no1", + "NC(=O)CC[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O", + "C=CCOCC(O)Cn1c(NCC(C)O)nc2c1c(=O)[nH]c(=O)n2C", + "O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1", + "CCS(=O)(=O)N1CCc2ccc(NS(=O)(=O)CC(C)C)cc2C1", + "CCNC(=O)N1CCCCC1c1nnc(C2CCOCC2)o1", + "CC(C)(C)n1cc(CNC(=O)NCC2CCC2)c(=O)[nH]c1=O", + "NC(=O)c1noc([C@H](CCCC2CCCCC2)CC(=O)NO)n1", + "CCCCCCCCCCC(C(=O)O)C(O)CC(=O)O", + "O=C(O)c1cc(O)c2c(c1)C(=O)c1cc(O)c(Cl)c(O)c1C2=O", + "O=C(Nc1ccc2c(c1)OC(F)(F)O2)Nc1ccc(Cl)c(C(F)(F)F)c1", + "O=c1oc2ccccc2c(O)c1Sc1ccc(Cl)cc1", + "O=C(Nc1nc2ccccc2s1)c1ccccc1C(F)(F)F", + "O=Nc1c2[nH]c3ccccc3nc-2c2ccccc12", + "COc1ccc(Cl)cc1[C@]1(F)C(=O)Nc2cc(C(F)(F)F)ccc21", + "Fc1cc(F)cc(-c2[nH]ncc2-c2nnnn2-c2ccccc2)c1", + "O=C(Nc1ccncc1)c1cnn(-c2ccccc2F)c1C(F)(F)F", + "O=C1COc2ccc(S(=O)(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2N1", + "O=c1c(-c2ccc3c(c2)OCO3)coc2cc(O)ccc12", + "O=C1CCC(=O)N1c1ccc(Oc2ccc(Cl)cc2Cl)cc1", + "Cn1c2c(c(=O)n(C)c1=O)C(C(F)(F)F)(C(F)(F)F)N=C(c1ccc(Cl)cc1)N2", + "Clc1ccccc1-c1[nH]ncc1-c1nnnn1-c1ccccc1", + "O=C(NNc1nc2cc(F)ccc2n2cccc12)c1cnccn1", + "Cc1nc(C(=O)Nc2cccc(-c3ccn[nH]3)c2)cc(C(F)(F)F)n1", + "COC(=O)Nc1nc2ccc(C(=O)c3ccc(F)cc3)cc2[nH]1", + "Cc1ccc(-c2noc(-c3ccc(C(=O)O)cc3)n2)cc1", + "N#C/C(=C\\c1ccc(O)c(O)c1)C(=O)Nc1ccccc1", + "O=[N+]([O-])c1ccc2nc(COCc3nc4ccc([N+](=O)[O-])cc4[nH]3)[nH]c2c1", + "COc1ccc(C2C(=O)c3ccccc3C2=O)cc1", + "COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1O", + "O=C1C=CC2=C3c4cc(O)c(O)cc4CC3(O)COC2=C1O", + "COc1c(O)cc2occ(-c3ccc(O)cc3)c(=O)c2c1O", + "COc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2O)cc1", + "COc1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)ccc1O", + "COc1c(O)cc2oc(-c3ccc(O)cc3)cc(=O)c2c1O", + "COc1cc(CO)cc2c1C(=O)c1c(O)cc(O)cc1C2=O", + "COc1cc(O)cc2occ(-c3ccc(O)cc3O)c(=O)c12", + "COc1c(-c2ccc(O)cc2)oc2cc(O)cc(O)c2c1=O", + "COC(=O)c1cc(O)cc2oc3cc(C)cc(O)c3c(=O)c12", + "COc1cc(O)c2c(c1)C(=O)c1cc(CO)cc(O)c1C2=O", + "COc1ccc(-c2cc(=O)c3c(O)c(O)c(O)cc3o2)cc1", + "COc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1O", + "COc1cc(O)c2c(=O)c(O)c(-c3ccc(O)cc3)oc2c1", + "O=C(NC[C@@H](O)c1cccc(Cl)c1)c1cn[nH]c1-c1ccc(Cl)s1", + "O=C(O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl", + "O=C(Nc1ccc2c(c1)C(=O)NCCO2)c1cccc(Cl)c1", + "Clc1ccccc1C1Nn2c(Cc3ccccc3)nnc2S1", + "COC1=C(Cl)[C@](C)(O)c2c(oc(=O)c3c(O)cc(OC)cc23)C1=O", + "Cn1cc(NC(=O)Nc2ccc(F)c(F)c2)c2ccccc21", + "O=C(NCc1cccc(O)c1)c1cc2cc(F)ccc2[nH]1", + "Cc1nc2cc(NC(=O)CSc3ccc(F)cc3)ccc2s1", + "Cc1nc(Cn2cccc2C(=O)Nc2cccc(C#N)c2)no1", + "Cn1nccc1C(=O)NCc1ccc(-c2nc(-c3cccs3)no2)s1", + "COC(=O)C1=C(c2ccccc2)c2ccccc2S(=O)(=O)N1", + "COc1cc2ncnc(Nc3ccc(O)c(Br)c3)c2cc1OC", + "NS(=O)(=O)c1cc(C(=O)OCCNC(=O)c2ccccc2)c(Cl)cc1Cl", + "Cn1cc(C(=O)NCCc2nc(-c3ccc(Cl)cc3)no2)c(C(F)F)n1", + "Cc1ccnc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(F)c(Cl)nc21", + "Cn1nc(-c2cccs2)cc1CNS(=O)(=O)c1ccc(OC(F)(F)F)cc1", + "Cc1cc2ncc(-c3ccc(O)c(O)c3)nc2cc1C", + "Cc1nc2cc(NC(=O)c3ccccc3S(C)(=O)=O)ccc2s1", + "O=C(NCc1ccccc1)c1cc(-c2ccncc2)n[nH]1", + "CC(C)c1c(-c2ccccc2)nc2c(C#N)c[nH]n2c1=O", + "Nc1c(C(=O)N/N=C/c2cccnc2)cnn1-c1ccccc1", + "CNC(=O)Cn1cc(Nc2cc(Oc3ccccc3Br)ncn2)cn1", + "O=C(Cn1cnc2c(c1=O)CCCC2)Nc1ccc(Cl)c(Cl)c1", + "O=C(NCC1CC(=O)N(c2ccc(Cl)cc2)C1)c1cccs1", + "O=C(c1cc2ccncc2c(=O)[nH]1)N1CCC2(CC1)CC2(F)F", + "CNC(=O)Cc1ccc(NC(=O)Nc2c(F)cccc2F)cc1", + "Cn1nncc1C(=O)Nc1ccc(OCc2ccncc2)cc1", + "CCc1cccc(NC(=O)Cc2nnc(-c3cnccn3)o2)c1", + "COc1cc(N2CCN(c3ccc(C#N)cn3)CC2=O)ccn1", + "O=C(NCCc1ccccc1)Nc1ccc2[nH]nnc(=O)c2c1", + "O=c1nc(-c2ccccc2)[nH]c2nc(N3CCOCC3)ncc12", + "COc1ccccc1/C=N/NC(=O)Cn1nc2ccccc2n1", + "CCOc1ncccc1S(=O)(=O)NC(=O)c1ccc(-n2cnnc2)cc1", + "O=C(CNc1nc(-c2ccccn2)nc2sccc12)NC1CC1", + "O=C(Cc1cccnc1)NC1CN(c2ncnc3ccsc23)C1", + "COc1c(O)ccc2c(=O)c3c(O)cc(O)c(OC)c3n(C)c12", + "COC(=O)c1ccccc1NC(=O)C1C2C=CC(O2)C1C(=O)O", + "O=C(Nc1ccccc1Cl)N1CCN(c2cnn3cnnc3c2)CC1", + "O=S(=O)(NCC(O)(c1cccs1)C1CC1)c1cccc(C(F)(F)F)c1", + "O=S(=O)(NC1(c2cccs2)CCOCC1)c1ccc(C(F)(F)F)cc1", + "Cc1cc(CNC(=O)[C@@H]2C[C@H]2c2ccc(F)cc2)ncn1", + "CC1(NC(=O)c2cc(-c3cccc(Cl)c3)no2)CCOCC1", + "O=C(Cc1ccc(Cl)cc1)NCCCNC(=O)c1ccco1", + "Cc1nc2sc(C(c3ccccc3Cl)N3CCCC3)c(O)n2n1", + "O=C(CSc1ccc(N2CCCC2)nn1)Nc1ccc(Cl)cc1", + "Cc1cc(C(=O)NOCCO)c(Nc2ccc(I)cc2F)n(C)c1=O", + "CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(COC(C)=O)CSC12)c1csc(N)n1", + "CO/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1", + "CO/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]12)c1csc(N)n1", + "COc1ccc(Cl)cc1-c1cc(NC(=O)CC2CCOC2)n[nH]1", + "CC(C)(Cc1ccccc1Cl)NC(=O)Cn1ccc(C(=O)O)n1", + "Cc1nn(C)c(C)c1C(=O)NC(CC(=O)O)c1cccc(Cl)c1", + "CCC(NC(=O)C(C)n1cccn1)(C(=O)O)c1ccc(Cl)cc1", + "CCCC(C(=O)NCc1cc(=O)[nH]c(=O)[nH]1)c1ccc(Cl)cc1", + "O=C(Nc1cc(-c2cccc(Cl)c2)on1)NC1CCC(O)CC1", + "COc1ccc(S(=O)(=O)N2CCC(S(=O)(=O)Cc3ccco3)C2)cc1Cl", + "CCCc1nnsc1C(=O)NCCc1nc(C2CC2)cc(C(F)(F)F)n1", + "CCCCn1nnnc1NCc1ccc(-c2ccc(F)cc2)o1", + "O=C(Nc1cnn(Cc2ccncc2)c1)C1CC12CCOC2", + "Cc1n[nH]c(C)c1NC(=O)C1CC(=O)N(c2ccccc2)C1", + "NC(=O)C1(O)CCN(c2ccnc(-c3ccccc3)n2)CC1", + "O=C(NCC(=O)N1CCCC1)Nc1ccc2cnccc2c1", + "O=C(CCNNC(=O)c1ccncc1)NCc1ccccc1", + "CCSc1nnc(NC(=O)C2CCC(=O)N2S(=O)(=O)c2ccc(C)cc2)s1", + "CCN(CC)Cc1nnc2sc(-c3c[nH]c4ccccc34)nn12", + "COc1cc(O)cc(CCc2ccc(OC)c(O)c2)c1", + "CC1=C(O)C(=O)C23CC(=O)CCC2C=CC(C)C3C1=O", + "O=C(NCCn1cccn1)c1ccc(N2CCCCS2(=O)=O)cc1Cl", + "O=C(Nc1cnn(-c2ccccc2F)c1)NC1CCC(O)CC1", + "CCn1cnnc1NC(=O)C1(c2cccc(F)c2)CCOCC1", + "Cc1ccc(C)c(NC(=S)NNC(=O)c2csc(C)c2C)c1", + "CCSc1nnc(NC(=O)C2(c3ccccc3)CCCC2)s1", + "CCc1c(C(=O)NNC(=S)Nc2ccccc2C)csc1C", + "CCc1c(C(=O)NNC(=S)NCc2ccccc2)csc1C", + "CSCCC(O)CNC(=O)c1ccc(-c2ccsc2)cc1", + "Cc1csc(C(=O)NC(c2cccs2)C2CCOCC2)c1", + "CC(C)(NC(=O)c1ccc(C(F)F)c(F)c1)C1CCOCC1", + "C[C@@H]1CN(Cc2cn(-c3ccc4nc[nH]c4c3)nn2)C[C@H](C)O1", + "COc1ccc2[nH]c(CN3CCC(c4ncc[nH]4)CC3)nc2n1", + "Cc1nn(C)c(C)c1-c1cc(C(=O)NCCn2cccc2)[nH]n1", + "Cc1cc(C)cc(Nc2nc(NCCO)c3cnn(C)c3n2)c1", + "O=C(Nc1cnn(-c2ncncc2N2CCCCC2)c1)C1CC1", + "CN(C)c1nc(N2CCCC2)ncc1NC(=O)c1cccnc1", + "CC(C)n1ccc2c(NC(=O)CCCn3cnnn3)cccc21", + "CC(C)CC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1", + "CC(C)c1nc(N2CCN(C(=O)Cn3cccn3)CC2)[nH]c(=O)c1F", + "CC(C)c1nc(N2CCN(C(=O)c3cn(C)cn3)CC2)[nH]c(=O)c1F", + "CCC(CC)c1nnc(NC(=O)CS(=O)(=O)Cc2ccccc2)s1", + "Cc1cc(C)c2sc(NC(=O)C3CCCCN3S(C)(=O)=O)nc2c1", + "O=C(CCCSc1nc2sc3c(c2c(=O)[nH]1)CCCC3)NCCO", + "CC(C)N(C)C(=O)N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O", + "COCc1ccc(C(=O)N[C@@H]2CC(Cn3ccnc3)C[C@H]2O)o1", + "CCC(CC)C(=O)Nc1nonc1-c1ccc(OC)c(OC)c1", + "O=C(Nc1ccn(CC(=O)N2CCOCC2)n1)C1CCC(F)(F)CC1", + "CCc1cc(NC(=O)C2(C)CCC(=O)NC2)ccc1C", + "Cc1ccccc1CC(C)(C)NC(=O)C1CCC(=O)N1", + "CC(=O)N1CCCC(C(=O)NS(=O)(=O)c2ccc(C)c(C)c2)C1", + "O=C(O)C1CCCN(S(=O)(=O)N(Cc2ccccc2)C2CC2)C1", + "O=C1CCCc2cc(S(=O)(=O)NC3CCC(O)CC3)ccc2N1", + "COCCCNS(=O)(=O)c1cc2c3c(c1)C(C)C(=O)N3CCC2", + "CSCCC(NC(=O)CCNC(=O)c1ccc(C)cc1)C(=O)O", + "CC(C)CS(=O)(=O)C1CN(C(=O)CNC(=O)c2ccccc2)C1", + "COc1ccc(S(=O)(=O)NCCC(O)c2cccn2C)c(C)c1", + "COc1cc(C(=O)NC(=S)N2CCCCC2)cc(OC)c1OC", + "CN1CCOc2ccc(NS(=O)(=O)C3CCCCC3)cc2C1=O", + "CCOc1ccc(S(=O)(=O)NCC(O)c2cccn2C)cc1C", + "CC(=O)NCC(=O)N1CCC(S(=O)(=O)Cc2ccccc2)CC1", + "CC(NC(=O)C1(C(=O)O)CCOCC1)c1cccc(NS(C)(=O)=O)c1", + "Cc1oc(C(=O)N2CCC[C@H](C(=O)O)C2)cc1S(=O)(=O)N1CCCC1", + "NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1", + "NC(=O)C1CCCN1C(=O)C(Cc1cnc[nH]1)NC(=O)C1CCC(=O)N1", + "COc1cc(NC(=S)NC2CCCCCC2)c(OC)cc1Cl", + "Cc1cc(F)ccc1S(=O)(=O)NC1CCN(C2CCOCC2)C1", + "O=C(NCC1(O)CCOCC1)C1(c2cccs2)CCCC1", + "CS(=O)(=O)NCC1CCCCN1C(=O)NCCc1ccc(Cl)cc1", + "CC(C)(C)c1ccc(NC(=O)N2CCC(S(C)(=O)=O)C2)cc1", + "O=S(=O)(CCc1ccccc1)NC1CN(C2CCOCC2)C1", + "CC(C)NS(=O)(=O)c1ccc(C(=O)N2CCC(C)C(O)C2)cc1", + "CCN1C(=O)CCc2cc(NS(=O)(=O)CCOC(C)C)ccc21", + "CN(C1CCCCC1)S(=O)(=O)Nc1cccc(CCC(=O)O)c1", + "CCCNS(=O)(=O)c1ccc(CCC(=O)N2CCOCC2)cc1", + "CC(C)(C)C(=O)Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1", + "COCCN1CCC(NCc2ccc3nc[nH]c3c2)CC1", + "CC(NC(=O)C1CCCCC1)C(=O)NCc1nc(C2CC2)no1", + "CC(NC(=O)CNC(C)(C(N)=O)c1ccccc1)C(=O)N(C)C", + "COC(=O)c1nccc(NCCNC(=O)CC2CCCCC2)n1", + "CC(C)c1nnc(CNc2ccc(S(=O)(=O)N3CCCC3)cn2)n1C", + "CC(C)(C)n1cc(C(=O)NC2(C(=O)O)CCCCCC2)cn1", + "CN(C)c1ccc(C(=O)NCCCCCCC(=O)NO)cc1", + "CC1CCCCC12NC(=O)N(CC(=O)NC1CCCC1)C2=O", + "Cc1noc(C)c1C(=O)NCC1(N2CCSCC2)CCOCC1", + "CC(C)NS(=O)(=O)c1ccc(NC(=O)NC2CCCCC2)cc1", + "C[C@@H]1OC(OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)nc(N)[nH]c43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O", + "CCCc1ccc(S(=O)(=O)NCC2(OC)CCSCC2)cc1", + "CC(C)[C@H](N)C(=O)NCC(=O)NCCN(C)c1ccccc1", + "Cc1nc2c([nH]1)CC(C(=O)NCCCN1CCOCC1)CC2", + "CCC(C)C(C(=O)Nc1n[nH]c(CCC2CCCC2)n1)n1cnnn1", + "CCNc1nc(NCC)n2c(SCC(=O)NC3CCCCC3)nnc2n1", + "CC12CC3CC(C1)CC(C(=O)N1CCN(S(N)(=O)=O)CC1)(C3)C2", + "CCCCC(CC)C(=O)Nc1nnc(CC2CCCC2)s1", + "C=CC(C)(C)O[C@@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O", + "NC(N)=NCCC[C@H](N)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)O", + "O=C(Nc1ccc(C(F)(F)F)cc1)c1cc(Cl)cc2[nH]c(C(F)(F)F)nc12", + "N#Cc1ccc(NC(=O)c2sc(Cl)nc2-c2ccccc2)cc1", + "N#Cc1ccc(/C=N/NC(=O)c2sc3ccccc3c2Cl)cc1", + "CS(=O)(=O)c1ccc2nc(NC(=O)c3sc4ccccc4c3Cl)sc2c1", + "COc1ccc(C(=O)c2c[nH]c3cc(F)c(F)cc3c2=O)cc1", + "COc1cc(O)cc2c1cc([N+](=O)[O-])c1c(C(=O)O)cc3c(c12)OCO3", + "N#Cc1c(N)[nH]c2cc(/C=C/c3cccc(F)c3)ccc12", + "CS(=O)(=O)c1ccc(Oc2cc(F)cc(C#N)c2)c2c1C(=O)CC2", + "COC(=O)c1sc2cccc(F)c2c1S(=O)(=O)Nc1ccc(C)c(Cl)c1", + "Cc1cc(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)n(-c2ccccc2)n1", + "Fc1cc(CNc2ncnc3[nH]ncc23)ccc1Oc1cccnc1", + "N#Cc1cccc(NC(=O)c2cc(C3CC3)n3nccc3n2)c1", + "Cc1ccc(-n2nnnc2-c2c[nH]c3ccccc3c2=O)cc1", + "CC1(C)OB(O)c2cc(NC(=O)c3ccc(F)cc3C(F)(F)F)ccc21", + "Cc1cc(Br)ccc1CC(=O)NS(=O)(=O)c1cccc(-c2nnco2)c1", + "CCN1C(=O)Cc2cc(NC(=O)c3c(F)cccc3Cl)ccc21", + "Cc1nc2ccc(NC(=O)c3ccc(Cl)cc3)cc2nc1C", + "Cc1c(Cl)cccc1NC(=O)c1ccc(-n2cccn2)cc1", + "O=C(Nc1cc(C2CC2)[nH]n1)c1ccc(=O)n(-c2ccc(F)cc2)n1", + "Cc1cc(=O)nc(SCC(=O)c2cccc3ccccc23)[nH]1", + "O=C(Nc1cc(-c2ccsc2)no1)C1(c2ccccc2)CC1", + "COc1ccc(NC(=O)c2ccc(-c3ccsc3)nc2)cc1", + "Cc1cc(C(=O)O)ccc1NS(=O)(=O)c1ccc2ncccc2c1", + "Cc1cc(S(=O)(=O)Nc2cccc(C(=O)O)c2)c2ncccc2c1", + "O=C(/C=C/C#Cc1cccc(NS(=O)(=O)c2ccccc2)c1)NO", + "NC(=O)CSc1nnc(CN2c3ccccc3Sc3ccccc32)o1", + "Cc1ccc(NC(=O)c2nnn(Cc3ccc(F)cc3)c2N)c(Br)c1", + "CC(Sc1nc2ccccc2[nH]1)C(=O)N/N=C/c1cc(Br)ccc1O", + "Cn1cc(Br)c(C(=O)Nc2sc(Cc3ccccc3)cc2C(N)=O)n1", + "CC(O)(CNC(=O)c1ccc(F)cc1F)c1ccc2c(c1)OCO2", + "O=C(NCC(C(=O)O)c1ccccc1)c1cnn2ccccc12", + "Cc1ccc2c(c1)C(=O)N(C(C)C(=O)Nc1cccnc1)C2=O", + "COc1ccc(C2(c3nc(-c4ccc(=O)[nH]c4)no3)CC2)cc1", + "COc1ccc(-c2cc(CNC(=O)c3ccncc3)no2)cc1", + "O=C(CCn1c(=O)oc2ccccc21)N/N=C/c1ccccc1", + "Cc1cc(NS(=O)(=O)c2cnn(-c3ccccc3)c2)cc(C(=O)O)c1", + "COC(=O)c1ccccc1NC(=O)CSc1[nH]c(=O)cc(C)c1C#N", + "O=C(NCC(O)c1ccc(-c2ccco2)cc1)c1cccs1", + "COc1cc(OC)cc(C(=O)Nc2ccc3sccc3c2)c1", + "CC(=O)Nc1ccc(OC2(C)OC(=O)c3ccccc3O2)cc1", + "CC(=O)OCCc1c(C)c2c(=O)[nH]c3ccccc3c2oc1=O", + "Cc1ccccc1C(=O)OCC(=O)Nc1ccc2c(c1)OCO2", + "COc1cc(OC)cc(C(=O)Nc2ccc3c(c2)COC3=O)c1", + "O=C(NCCC(O)c1ccco1)c1cc(=O)c2ccccc2o1", + "COc1cc2oc(=O)c(CC(=O)NC3C=CS(=O)(=O)C3)c(C)c2cc1Cl", + "O=C(NCC(O)Cc1ccccc1)c1cccc(C(F)(F)F)c1", + "O=C1CCC(NC(=O)CCc2ncc(-c3ccc(F)cc3)o2)C(=O)N1", + "O=C(NCc1ccc(F)cc1)N1CCc2nc3cc[nH]n3c(=O)c2C1", + "Cc1ncc(-c2ccc(NS(=O)(=O)c3ccccc3C)cc2)o1", + "CCOc1ccc2cc(S(=O)(=O)Nc3ccncc3)ccc2c1", + "COc1ccccc1NC(=O)CC1Sc2ccccc2NC1=O", + "Cc1ccc2nc(NC(=O)C3C4CC5OC(=O)C3C5C4)sc2c1", + "COc1ccc(S(=O)(=O)Nc2ccc(-n3cccc3)cc2)cc1", + "O=C(N/N=C/c1cccc(OC2CSC2)c1)c1ccccc1O", + "O=C(Cn1c(=O)oc2ccccc21)NCC1(c2ccsc2)CC1", + "O=C1CCc2cc(S(=O)(=O)N3CCc4ccccc43)ccc2N1", + "CCOC(=O)c1sc2nc(Cc3ccccc3)[nH]c(=O)c2c1C", + "O=C1OC2(CCN(C(=O)Nc3cccs3)CC2)c2ccccc21", + "COc1ccc2[nH]cc(CCNC(=O)c3cc(=O)cco3)c2c1", + "COc1c(C)cccc1C(=O)Nc1ccc2c(c1)NC(=O)CO2", + "O=C(NCC(O)c1ccc(-c2ccco2)o1)Nc1ccccc1", + "O=C(Nc1ccccc1)OCC1CN(c2ccccc2)C(=O)O1", + "COc1ccc(-c2nc3ccc(NC(C)=O)cc3o2)cc1OC", + "CC(=O)Nc1ccc(NC(=O)c2cccc3ncn(C)c23)cc1", + "O=C(CCCc1nc(=O)c2ccccc2[nH]1)Nc1ccncc1", + "COc1ccccc1NC(=O)Cn1cc(-c2ccccc2)nn1", + "Cc1cc(C)n(-c2ccc(C(=O)Nc3ccc(O)cc3)cn2)n1", + "CN(C)c1cccc(C(=O)Nc2cc(-c3cccnc3)no2)c1", + "O=C(NCCCn1cnc2ccccc2c1=O)c1ccncc1", + "CC(=O)Nc1cc(NC(C)=O)cc(-c2nc3ccccc3[nH]2)c1", + "OC(CNc1ncnc2ncccc12)c1ccc2c(c1)CCO2", + "O=C(NCCn1cccc1)c1[nH]nc2c1COc1ccccc1-2", + "NC(=O)Cn1c(CNC(=O)c2ccccc2)nc2ccccc21", + "COc1cc(O)c(C(=O)/C=C/c2ccc(O)cc2)c(OC)c1", + "Cc1c(O)c(C)c2c(c1O)C(=O)CC(c1ccc(O)cc1)O2", + "COc1cc(O)c(O)c(OC)c1C(=O)/C=C/c1ccccc1", + "Cc1cc(O)c(C)c2c1Oc1c(C)c(O)cc(C)c1C(=O)O2", + "COc1cc(O)c2c(c1)OC(c1ccc(OC)c(O)c1)CC2=O", + "COC(=O)c1cc(O)cc(OC)c1C(=O)c1c(O)cc(C)cc1O", + "COC(=O)c1cc(OC)cc(O)c1C(=O)c1c(O)cc(C)cc1O", + "CCN=C1Nc2ccc(Cl)cc2C(C)(c2ccccc2)O1", + "O=C(Nc1ccc(Cl)cc1)N1CCC(c2ccccc2)C1", + "O=C(Nc1ccc(Cl)cc1)NC1CCCc2ccccc21", + "Cc1cc(C)c(/C=N/NC(=O)c2cccc(Cl)c2)c(C)c1", + "O=C(c1cc2cc(Cl)ccc2[nH]1)N1CCCCC1c1ncc[nH]1", + "COC(C)(CNc1ncnc2cnccc12)c1cccc(Cl)c1", + "Fc1ccc(OCCNc2nccn3nc(C4CC4)cc23)cc1", + "COC(C)(CNc1ncnc2ncccc12)c1ccccc1F", + "CC(=O)N[C@@H](CSc1nc2c(=O)[nH]c(N)nc2n1Cc1ccc(F)cc1)C(=O)O", + "c1ccc(-c2nn[nH]n2)c(Nc2cccc3c2CCCC3)c1", + "CCOc1ccc(C(=O)NCc2cccc(C(=O)O)c2)cc1", + "O=C(/C=C/c1ccc(O)cc1)NCC(O)c1ccc(O)cc1", + "COc1ccc(C(=O)NC(Cc2ccccc2)C(=O)O)cc1", + "O=C(NC[C@@H](C(=O)O)c1ccccc1)OCc1ccccc1", + "O=C(/C=C/c1ccc(O)c(O)c1)NCCc1ccc(O)cc1", + "O=C(O)c1cccc(CCNS(=O)(=O)c2ccc3c(c2)CCO3)c1", + "O=C(Nc1nnc(C2CCOCC2)s1)N[C@@H]1C[C@H]1c1c(F)cccc1F", + "CN1CCN(c2ncc(NC(=O)c3ccc(C(F)(F)F)cc3)cn2)CC1", + "CC(O)(CNC(=O)CCc1ccc(C(F)(F)F)cc1)c1ccco1", + "O=C(NCc1ccc(F)cc1)C1(c2cccs2)CCOCC1", + "COc1ccc(C(=O)NCC2(O)CCCc3occc32)cc1F", + "O=S(=O)(c1ccccc1)C1CCN(S(=O)(=O)Cc2cccc(F)c2)C1", + "CN(Cc1ccsc1C(=O)O)C1CCN(c2ccccc2)C1=O", + "Cc1nc(CNC(=O)C2CCCc3ccccc32)sc1C(=O)O", + "Cc1ccc(S(=O)(=O)NC2CC(=O)N(c3ccccc3)C2)cc1", + "CC(O)(CNC(=O)NCc1cccs1)c1cc2ccccc2o1", + "CC(=O)Nc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1", + "O=C1CC(CNS(=O)(=O)c2ccccc2)CN1c1ccccc1", + "CCCc1nc(C(=O)N2CCOc3ccccc3C2C(=O)O)co1", + "Cc1cc(C2(NC(=O)c3cccc(C(=O)O)c3)CCOCC2)on1", + "CCOc1cn(C)c(C(=O)NCc2ccc3c(c2)OCO3)cc1=O", + "CN(C)C(=O)Cc1ccccc1NC(=O)Nc1cn[nH]c1-c1nccs1", + "COc1cc(NC(=O)C2CCCN(c3ncnc4sccc34)C2)ncn1", + "c1csc(-c2[nH]ncc2CN2CCN(c3cnn4cnnc4c3)CC2)c1", + "O=C(O)/C=C/c1ccc2occc2c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O", + "O=C(O)c1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc2c1O", + "O=C(O)/C=C\\c1cc2ccoc2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O", + "O=C(O)/C=C\\c1ccc2occc2c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O", + "C[C@H](Oc1ccc(Br)cc1)C(=O)Nc1cnn(CC(=O)NC2CC2)c1", + "COc1ccc(Br)c(C(=O)N2CCC(n3cc(NC(C)=O)cn3)C2)c1", + "Cc1nnc(CNC(=O)C2CCCN2C(=O)c2cc(Cl)ccc2Cl)n1C", + "Cn1c(=O)n(CCC(C)(C)O)c2cc(Nc3nc(Cl)ncc3Cl)ccc21", + "CC(C)CN1CCn2cc(S(=O)(=O)Nc3ccc(Cl)cc3F)cc2C1=O", + "Cc1ccc(Cl)cc1NC(=O)c1cc(S(=O)(=O)N2CCCC2)c(C)o1", + "Cn1nnc2c1CCC(NC(=O)[C@H]1C[C@@H]1c1ccc(Cl)cc1)C2", + "O=C(Cc1ccc(Cl)cc1)Nc1cnc(N2CCCCC2)nc1", + "O=C(c1cc(C2CC2)[nH]n1)N1CCN(c2ccc(Cl)cc2)CC1", + "CC(NC(=O)CC1C=CCC1)c1nc2ccccc2n1C(F)F", + "Cc1nc(NC2CCCCC2)sc1C(=O)Nc1ccc(F)cc1F", + "Cc1nc(NC(=O)C2CCCOC2)sc1Cc1ccc(F)cc1", + "CCC(Oc1ccc(F)cc1)C(=O)Nc1nc2c(s1)CCCC2", + "COc1cc(NC(=S)NCCc2ccc(F)cc2)cc(OC)c1", + "CCCSc1nnc(NC(=O)c2oc3c(C)c(C)ccc3c2C)s1", + "COC(=O)C(C)(Cn1cnc2ccccc21)NC(=O)Cn1cccn1", + "CN1C(=O)CC(C(=O)Nc2cccc(C(N)=O)c2)C1c1ccnn1C", + "Cc1noc(CCNC(=O)CCCc2nc(=O)c3ccccc3[nH]2)n1", + "CCCn1c(C(=O)Nc2cccnc2)cc2c(=O)n(C)c(=O)n(C)c21", + "Cc1cc(=O)nc(-n2nc(-c3ccco3)cc2NC(=O)C(C)(C)C)[nH]1", + "Cn1cnc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(C#N)c3)CC2)c1", + "CN(C)S(=O)(=O)N1CCc2c(nc3cc(-c4ccccc4)[nH]n3c2=O)C1", + "O=C(Cc1ccc(-n2cnnn2)cc1)Nc1cnn(CC2CCCO2)c1", + "CC(NC(=O)CCCNC(=O)c1cnccn1)c1nnc2ccccn12", + "CCOc1coc(C(=O)NCCCc2ccccc2)cc1=O", + "CC(C)(C)OC(=O)N[C@H](C(=O)O)c1ccc2ccccc2c1", + "CC(=O)c1cccc(NC(=O)C2C3CCC(C3)C2C(=O)O)c1", + "Cc1ccc(C(CNS(=O)(=O)c2ccccc2Br)OCCO)cc1", + "COC(=O)C(C)CNC(=O)C1CCCN1C(=O)c1cc(Cl)cc(Cl)c1", + "CN1CCCn2cc(S(=O)(=O)NCCc3ccc(Cl)cc3)cc2C1=O", + "O=C1COc2cc(S(=O)(=O)N3CCCC3C(=O)N3CCOCC3)c(Cl)cc2N1", + "CCCCNc1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1ccccc1", + "O=C(CC1CCS(=O)(=O)C1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O", + "O=C(NCC1(c2cccs2)CCCC1)Nc1ccccc1", + "Cc1nc(-c2cccc(NC(=O)C3CCCCC3)c2)cs1", + "COc1ccccc1CNC(=S)NCCc1ccccc1", + "O=C1CC(C(=O)N2CCN(C(=O)C3CC3)CC2)c2cccnc2N1", + "COc1cccc(CCCN2C(=O)N[C@@H](Cc3cnc[nH]3)C2=O)c1", + "COc1cc[nH]c(=O)c1C(=O)Nc1cc(C2CC3CCC2C3)[nH]n1", + "COc1cccc(C(=O)NCC(=O)NC2CCc3cn[nH]c3C2)c1", + "Cc1cc(=O)nc(-c2ccc(NC(=O)CC3COCCN3)cc2)[nH]1", + "Cn1nc(-c2ccncc2)cc1C(=O)N1CCCCC1CC(=O)O", + "Cc1noc(C)c1CCC(=O)NCc1ccc(-c2ccnn2C)o1", + "O=C(Nc1ccc2c(c1)OCO2)N1CCC(Cn2cccn2)CC1", + "COc1ccc(OC)c2c1cc(C(=O)NCCn1ccnc1)n2C", + "CCOC(=O)Cc1ccc(NC(=O)N2CCc3nc[nH]c3C2)cc1", + "CC(C)Oc1ccc(C(=O)NCCNC(=O)c2cnccn2)cc1", + "Cc1noc(C)c1CCC(=O)NCCn1cc(-c2ccco2)cn1", + "Cc1nc(-c2ccccc2)sc1C(=O)N[C@@H](CCCNC(N)=O)C(=O)O", + "NC(=O)NCCC[C@@H](NC(=O)Cc1csc(-c2ccccc2)n1)C(=O)O", + "CCn1c([C@@H]2C[C@H](OC)CN2C(=O)c2ccc3nccn3c2)n[nH]c1=O", + "CC(=O)Nc1cc(C(=O)NC2CCC(CO)CC2)cc(C(F)(F)F)c1", + "Cc1cccc(CS(=O)(=O)NCC(O)Cc2ccccc2)c1", + "NC(=O)C1CN(C(=O)NCC2(c3ccc(Cl)cc3)CCC2)CCO1", + "CCOc1ccc(S(=O)(=O)Nc2cnn(CC3CCOCC3)c2)cc1F", + "Cc1cc(C)cc(-c2nnc(NC(=O)CCC3CCNC3)s2)c1", + "Cc1ccccc1Cc1n[nH]c(SCCN2CCCC2)nc1=O", + "CCCCCCSc1nnc2c(n1)OC(C)Nc1ccccc1-2", + "CC1(CCC(=O)O)C(=O)C=CC23CC4CC(OC4(C)C2O)C13", + "CCc1onc(C)c1NC(=O)NC(C)c1cc(C)cc(C)c1", + "O=C(Nc1ccncc1)C1CCCCC1C(=O)N1CCCC1", + "Cc1cccc2[nH]cc(CCNC(=O)NC3CCOCC3)c12", + "CNC(=O)Cc1ccc(NC(=O)N2CCCC2C2CC2)cc1", + "CCCC(CCC)C(=O)NCc1n[nH]c(=O)c2ccccc12", + "CCCCCOc1ccc(C(=O)Nc2cc(C)nn2C)cc1", + "CC(C)(C)OC(=O)N1CCCC(c2nc3ccccc3[nH]2)C1", + "COc1ccc(NC(=O)NCC#CCN2CCCCC2)cc1", + "CCCCC(=O)N/N=C(\\C)c1cccc(NC(=O)C2CC2)c1", + "Cc1nc(NC2CCCC2CNS(C)(=O)=O)cc(-c2ccccn2)n1", + "CC(=O)N(c1nc(C)c(C(=O)NCCc2cnc[nH]2)s1)C1CCCC1", + "CC1N=C(C(=O)NCCN2CCS(=O)(=O)CC2)NN(c2ccccc2)C1=O", + "CC1CCCCC1NC(=O)CSc1nnc(-c2ccccc2)n1N", + "CCCc1nnsc1C(=O)NCC1CCN(c2ccncc2)CC1", + "CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O", + "Cc1cc(C(=O)NC(C)C2CCCO2)cc(C)c1OCC(=O)O", + "CC[C@@H](C)[C@H](NC(=O)Cc1ccc2c(c1)OCCCO2)C(=O)O", + "COc1ccc(C2(CNC(=O)CCC(=O)O)CCOCC2)cc1", + "COc1cc(NC(=O)N2CCCC(CNC(C)=O)C2)c(OC)cc1Cl", + "CC(C)(C)S(=O)(=O)NC1CCC(C(=O)Nc2ccc(C(F)(F)F)cn2)CC1", + "Cc1nc2ccccc2n1CC(=O)NCCCN1CCOCC1", + "CNS(=O)(=O)CCc1ccc2[nH]cc(C3CCN(C)CC3)c2c1", + "CCN(CC)CCNC(=O)CC1CSc2ccccc2NC1=O", + "CCCCCNC(=O)CC(C)CC1=NS(=O)(=O)c2ccccc2N1", + "Cc1ccc(C2CCN(c3nnc(C(C)NS(C)(=O)=O)n3C)C2)cc1", + "O=C(Nc1nncs1)C1CCN(C(=O)NCC2CC3CCC2C3)CC1", + "CC(C)CC(NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)O", + "CCC(NC(=O)C1CCCN(S(C)(=O)=O)C1)c1ccc(C)cc1", + "CCN(CC)S(=O)(=O)c1ccc(C(=O)NC2CCCCC2)cc1", + "CC(NC(=O)CN(C1CCCCC1)S(C)(=O)=O)c1ccccc1", + "Cc1ccc(C)c(NC(=O)CN(C2CCCCC2)S(C)(=O)=O)c1", + "CC(=O)O[C@@]1(C)C[C@@H](O)[C@]2(O)C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21", + "CCCC(=O)N1CCCC1C(=O)NCc1nnc2n1CCCCC2", + "N#CC(c1ccc(F)cc1)c1c(Cl)cc(-n2ncc(=O)[nH]c2=O)cc1Cl", + "O=C(NC(=Nc1cc(C(F)(F)F)[nH]n1)Nc1cc(F)cc(Cl)c1)c1cccc(Cl)c1", + "N#Cc1c(-c2ccccc2)cc(=S)n2c1[nH]c1ccccc12", + "Nc1nc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CC(O)C4)c(Cl)c32)c(F)cc1F", + "O=c1[nH]c(=S)[nH]c2nc(-c3ccccc3)c(-c3ccccc3)nc12", + "Cc1nn(-c2ccccc2)c2[nH]c(=O)c(C#N)c(-c3cccs3)c12", + "CC(ONC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)Nc1ccc(Cl)cc1", + "O=C(NC[C@@H](O)c1cccc(Cl)c1)c1cn[nH]c1-c1c(F)cccc1F", + "Clc1ccc(-n2ncc3c(NCc4ccccc4)ncnc32)cc1", + "O=S(=O)(CC1CSc2ncnc3ncn1c23)c1ccc2ccccc2c1", + "CCCc1c(C(=O)O)cc2c(c1O)C(=O)c1c(O)cccc1C2=O", + "Cc1ccc(F)cc1C(=O)NCc1ccc(-n2ccnc2)c(F)c1", + "CCOC(=O)c1cnc2nc(C)ccc2c1Nc1ccc(F)c(F)c1", + "O=C(Nc1nnc(-c2ccc(F)cc2)o1)N1CCc2ccccc2C1", + "Cc1ccc(N2C(=O)C3N=NN(c4ccc(F)cc4)C3C2=O)cc1C", + "CSc1nc(Nc2ccccc2)c2cnn(-c3ccccc3)c2n1", + "Cn1ncc(Cl)c1-c1cc(C(=O)N[C@H](CN)Cc2ccc(F)c(F)c2)sc1Cl", + "Cn1c(CNC(=O)c2ccccc2)nnc1SCc1ccc(Cl)c(Cl)c1", + "COc1cc2c(cc1OC)-c1[nH]nc(Nc3cccc(F)c3)c1C2", + "Cc1ccc(C)c(-c2nnc(NC(=O)Cc3ccc(F)cc3)o2)c1", + "Cc1ccc(NC(=O)CNC(=O)c2c[nH]c3ccccc23)cc1F", + "Cc1ccc(CC(=O)Nc2nnc(Cc3ccc(F)cc3)o2)cc1", + "COC(=O)c1cnc2nc(C)ccc2c1Nc1cc(F)ccc1C", + "COc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(I)cc23)c1", + "Cc1cc(=O)c(OCC(=O)Nc2ccc3c(C)cc(=O)[nH]c3c2)co1", + "O=C(NCC1CCOCC1)c1cnc(Nc2ccc(Cl)cc2Cl)nc1C(F)(F)F", + "C[C@@H]1C[C@@H]2O[C@H]2/C=C\\C=C\\C(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1", + "Cc1ccc(NS(=O)(=O)c2ccn(C)n2)cc1S(=O)(=O)Nc1cccc(C(F)(F)F)c1", + "O=C(c1ccc(C2CC2)[nH]c1=O)N1CCCc2cc(F)ccc21", + "CC(=O)Nc1cccc(NC(=O)C2(c3ccc(F)cc3)CC2)c1", + "O=C(O)C(Cc1c[nH]c2ccccc12)NCc1ccccc1F", + "Cc1ccc(NC(=O)c2ccc(F)cc2)cc1NC(=O)C1CC1", + "O=C(NCC1CC(=O)N(c2ccccc2)C1)c1ccccc1F", + "O=C(Nc1ccc(F)cc1)N1CCC(c2nnc(-c3ccco3)s2)CC1", + "COc1ccc(S(=O)(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)cc1[N+](=O)[O-]", + "COc1cccc2c(C)nc(Nc3nc(=O)cc(CSc4nnc(C)s4)[nH]3)nc12", + "O=C(/C=C/c1ccc(O)c(O)c1)N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O", + "CCCc1cc(=O)nc(-n2nc(C)cc2NC(=O)c2ccccc2Br)[nH]1", + "OCCCNc1cc(-c2ccnc(Nc3cccc(Cl)c3)n2)ccn1", + "O=C(CCSCCC(=O)Nc1cccc(F)c1)Nc1cccc(F)c1", + "Cc1cc2nccc(NC(=O)NCc3ccc(COCC(F)(F)F)cc3)n2n1", + "CC(C)(C)n1ncc2c(=O)n(CC(=O)Nc3ccccc3C(F)(F)F)cnc21", + "COc1cc(F)ccc1-c1ncnc(Nc2cccc(C[S@@](C)(=N)=O)c2)n1", + "COc1cc(F)ccc1-c1ncnc(Nc2cccc(CS(C)(=N)=O)c2)n1", + "COc1cc(F)ccc1-c1ncnc(Nc2cccc(C[S@](C)(=N)=O)c2)n1", + "CC1(C)Cc2c(sc(NC(=S)NC(=O)c3ccccc3)c2C(=O)O)CO1", + "O=C(NC(C(=O)O)c1ccc2c(c1)CCO2)c1noc2c1CCCC2", + "CCOC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1", + "O=C(c1ccc2c(c1)OCO2)N1C[C@H]2C[C@@H]1CC2NS(=O)(=O)c1cccs1", + "CN(Cc1ccccn1)C(=O)CCc1nc2ccccc2c(=O)[nH]1", + "Cc1cccc(C)c1NC(=O)CNC(=O)c1ccc2[nH]ncc2c1", + "Cc1cc(C(=O)N2CCc3[nH]cnc3C2c2cccnc2)oc1C", + "Cc1cc2[nH]c(=O)c(C(=O)N3CCC(c4ccccc4)C3)cn2n1", + "CCCn1c(NC(=O)c2cccc(C(N)=O)c2)nc2ccccc21", + "O=C(c1cc2ccccc2[nH]1)N1CCCC(Oc2cnccn2)C1", + "COc1ccc2cc(C(=O)NC3CN(c4ccccn4)C3)[nH]c2c1", + "Cc1ccc(=O)n(CC2CN(C(=O)c3ccc4cc[nH]c4c3)C2)n1", + "N#Cc1ccc(C(=O)NC2CCC(Oc3ncccn3)CC2)cc1", + "COc1ccc(/C=N/NC(=O)CCc2nc3ccccc3[nH]2)cc1", + "O=C(Cc1c[nH]c2ccccc12)N1CCC(Oc2cnccn2)C1", + "O=C(Cn1cc(-c2ccccc2)ncc1=O)NCCn1cccc1", + "O=C(NC(CO)Cc1ccccc1)c1cc(-c2ccccn2)n[nH]1", + "CC(Cc1ccco1)N1CC(O)=C(c2nc3ccccc3[nH]2)C1=N", + "COc1cccc(C(=O)NCc2ccnc(-c3cnn(C)c3)c2)c1", + "O=C(NCCn1cnc(C2CC2)cc1=O)c1ccc2cc[nH]c2c1", + "O=C(c1c[nH]c2ccccc12)N1CCCC(Oc2cccnn2)C1", + "COc1ccc(C(=O)NCc2cncc(-c3cnn(C)c3)c2)cc1", + "COc1ccc(C(=O)NCCn2ccnc2-c2cccnc2)cc1", + "CCOc1ccc(C(=O)c2ccccc2C(=O)O)cc1OCC", + "COc1cc(/C=C/C(=O)OCCc2ccc(O)cc2)ccc1O", + "CCn1cnnc1C1CCN(C(=O)c2cc3c(Cl)c(Cl)ccc3[nH]2)CC1", + "CN1CCC(Nc2ncc3ncnc(Nc4ccc(F)c(Cl)c4)c3n2)CC1", + "CCN1C(=O)CCc2cc(NS(=O)(=O)Cc3cccc(Cl)c3)ccc21", + "Cc1cccc(OCC(=O)Nc2ccc(Cl)c(N3CCCS3(=O)=O)c2)c1", + "COCCn1cc(C(=O)NC(C)c2cccc(C(F)(F)F)c2)ccc1=O", + "Cc1nc(-c2ccc(OC(F)(F)F)cc2)sc1C(=O)N[C@@H](CCCNC(N)=O)C(=O)O", + "O=C(Nc1ccc(=O)n(Cc2cccc(F)c2)c1)C1CCCOC1", + "O=C(NCC(CO)Cc1cccnc1)C1Cc2cc(F)ccc2O1", + "COc1cc(=O)n2c(c1C(=O)NCc1ccc(F)cc1)CCCC2", + "O=C(N/N=C/c1ccccn1)c1ccc(OC2CCCC2)cc1", + "Cc1c(NC(=O)Nc2ccccc2)cccc1NC(=O)C1CC1", + "O=C(Nc1cccc(C(=O)N2CCCCC2)c1)c1ccncc1", + "Cc1ccc(NC(=O)Cn2c(C)cc(C)c(C#N)c2=O)cc1C", + "COc1cccc(CCNC(=O)Nc2c[nH]c3ccccc23)c1", + "COc1ccccc1NC(=O)NCCc1c[nH]c2ccccc12", + "CC(=O)Nc1ccc(C(=O)NCc2ccc(C3CC3)nc2)cc1", + "O=C(NCC1CC(=O)N(Cc2ccccc2)C1)c1cccnc1", + "COc1ccc(CCNc2cnc3ccccc3n2)cc1OC", + "Cc1ccc(NC(=O)Nc2ccccc2)cc1N1CCCC1=O", + "Cc1cc(S(=O)(=O)NC(=O)C2CC23CCc2ccccc23)c(C)o1", + "O=C(O)c1cccc(CS(=O)(=O)N2CCC(c3ccccc3)C2)c1", + "Cc1cccc(S(=O)(=O)NCCC(O)c2cc3ccccc3o2)c1", + "Cc1ccc(-c2ccc(S(=O)(=O)N3CCCC3C(=O)O)cc2)cc1", + "COC(=O)c1ccc(C(=O)NCC2(O)CCCc3sccc32)cc1", + "CC(=O)c1cccc(NC(=O)CCCS(=O)(=O)c2ccccc2)c1", + "CCOc1cc2c(cc1CNC(=O)c1ccc(C(=O)O)o1)OC(C)C2", + "CC1=C(C(=O)OCC2CCCO2)C2(O)C(=O)c3ccccc3C2(O)N1", + "CCCOC(=O)c1ccc(NC(=O)C2C3C=CC(O3)C2C(=O)O)cc1", + "Cc1nnc2n1CC(C(=O)NCC1(c3ccc(F)cc3Cl)CC1)CC2", + "COc1cc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCC3)cc(OC)c1OC", + "COCC1(C(=O)O)CCN(C(=O)c2cc(-c3ccc(F)cc3)n[nH]2)CC1", + "CC(=O)C1=C(O)C(=O)N(C2CCCCC2)C1c1ccc(F)cc1", + "CCOC(=O)Cc1csc(NC(=O)CSc2nc3sc(C)c(C)c3c(=O)n2C)n1", + "Cc1ccccc1C(=O)NC1CCN(c2ncnc3nc[nH]c23)CC1", + "CCN1CCc2c(cccc2NC(=O)c2ccc3nnc(C)n3n2)C1", + "Cc1nc(NCCNC(=O)Cc2ccccc2)cc(-n2cccn2)n1", + "CCc1ccc(C(=O)NCCNc2cc(-n3cccn3)ncn2)cc1", + "CCS(=O)(=O)N1CCc2ccc(NS(=O)(=O)Cc3ccc(Cl)cc3)cc2C1", + "Cc1cc(C)c(S(=O)(=O)Nc2ccc(Cl)c(N3CCCS3(=O)=O)c2)c(C)c1", + "Cc1nnc2n1CC(C(=O)O)N(C(=O)CC(C)Cc1ccc(Cl)cc1)C2", + "CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)C1CCC(F)(F)CC1", + "O=C(CCc1ccccc1)NCc1nc(C2CCC(F)(F)CC2)no1", + "CC(C)CN1CCn2cc(S(=O)(=O)NCc3ccc(F)cc3F)cc2C1=O", + "Cc1cc(=O)c(OCc2ccccc2F)cn1CC(=O)NC(C)C", + "Cn1ncc2c(=O)[nH]c(NCC(c3ccc(F)cc3)N3CCOCC3)nc21", + "Cc1ccc(S(=O)(=O)N2CCCC2C(=O)Nc2nc3c(s2)CCC3)cc1", + "CC(C)N1CC(C)(C)N=C1C(C#N)c1cnnc2ccccc12", + "Cc1ccc(C(CNc2ncnc3ncccc23)N(C)C)cc1", + "O=C(Cc1c[nH]c2cccnc12)N[C@@H]1CC(Cn2cccn2)C[C@H]1O", + "COc1cccc2c(N[C@@H]3CC(Cn4ccnc4)C[C@H]3O)ncnc12", + "COc1ccc(C2(CNc3ncnc4[nH]ncc34)CCOCC2)cc1", + "C/C(=N\\NC(=O)c1ccn(C)n1)c1ccc(NC(=O)C2CCC2)cc1", + "CCOc1cc(CNc2nnnn2C)ccc1OCc1ccccc1", + "CCOc1cccc(CNc2nn[nH]n2)c1OCc1ccc(C)cc1", + "CCc1ccc(CN(C(C)=O)c2nc3nc(C)c(C)c(=O)n3[nH]2)cc1", + "Cc1noc(C2CCN(C(=O)Nc3ccc4c(c3)NC(=O)C(C)O4)CC2)n1", + "O=C(NCC(=O)N1CCC(Cn2ccnn2)CC1)c1ccc2c(c1)OCO2", + "CCSc1nnc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)sc(=O)n4C)CC2)s1", + "Cc1cc(N(C)C2CN(c3nc(C(C)C)c(F)c(=O)[nH]3)C2)n2nccc2n1", + "CCCCOc1cccc(/C=N/NC(=O)c2csc(C)c2C)c1", + "CN(C)c1cccc(C(=O)NCC2(O)CCCc3sccc32)c1", + "Cc1c(Cc2ccccc2)sc(NC(=O)C(C)(C)C)c1C(N)=O", + "Cc1ccccc1NC(=O)NCC1(c2cccs2)CCOCC1", + "Cc1[nH]c2ccc(OC(=O)N3CCOCC3)cc2c1C(=O)OC(C)C", + "CC(C)(C)OC(=O)N1CCC2(CC1)C(=O)Nc1ccc(C(=O)O)cc12", + "COc1ccc(N2CCCS2(=O)=O)cc1NS(=O)(=O)c1ccc(C)cc1C", + "CCc1cc(NC(=O)C(C)c2cn(C)c3ccccc23)n(C)n1", + "O=C(CCc1ccccc1)N1CCC(Nc2ccncn2)CC1", + "CC(C)CC(C(=O)NCc1nc2ccccc2[nH]1)n1cccc1", + "CC(C)Cc1nc2ccc(NC(=O)C(C)n3cccc3)cc2[nH]1", + "Cc1ccc(NC(=O)N(C)C2CN(c3ccccn3)C2)cc1C", + "CC(C)(C)c1ccc(C(=O)N2CC(Nc3ccncn3)C2)cc1", + "CC(C)(C)c1cc(Nc2ccc(C(N)=O)cc2)nc(C2CC2)n1", + "Cc1nc(C2CCN(C(=O)C3(c4ccccc4)CC3)CC2)n[nH]1", + "CCSc1ccccc1C(=O)N1CCC(n2cc(NC(C)=O)cn2)C1", + "Cc1c(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)n[nH]c1C1CC1", + "CC(=O)c1cn(CC(=O)N[C@H](CCCNC(N)=O)C(=O)O)c2ccccc12", + "Cc1cc(C(C)(C)C)cc(C)c1CSc1ncnc2nc[nH]c12", + "Cc1ccc(NC(=S)N2CCN(c3ccccn3)CC2)c(C)c1", + "CCc1ccc(NC(=O)N2CCC3(C2)NC(=O)N(C(C)C)C3=O)cc1F", + "CCc1ncnc(N(C)CC2CCN(c3ncnc4nc[nH]c34)CC2)c1F", + "COc1cc(OC)cc(C(C(=O)O)N2CCCC(c3nc(C)no3)C2)c1", + "COc1ccc(NC(=O)C(C)N2C(=O)NC3(CCCC3)C2=O)cc1OC", + "CC(C)C[C@H](NC(=O)CCCn1c(=O)[nH]c2ccccc2c1=O)C(=O)O", + "CC(C)[C@H](NC(=O)[C@H](C(C)C)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O", + "CCc1c(C(=O)Nc2cccc(-c3nnnn3C)c2)cnn1C(C)(C)C", + "CCCc1cc(NC(=O)N2CCN(c3ccc(C#N)cn3)CC2)n(C)n1", + "COc1cc(NS(=O)(=O)c2c(C)c(C)cc(C)c2C)cc(OC)c1", + "Cc1ccc2ncnc(NC3CCN(C4CCOC4)CC3)c2c1", + "CC(C)CC(NC(=O)C1CCn2ncnc2C1)c1ccccc1", + "Cc1[nH]ncc1CNC(=O)NC1CCC(c2ccccc2)CC1", + "O=C(c1c[nH]c2ncccc12)N1CCN(C2CCCCC2)CC1", + "Cc1ccc(C)c(N2CCN(c3nc(=O)c(C)c(C)[nH]3)CC2)c1", + "CCc1ccc(O)c(C(=O)NC2CCN(c3nccn3C)CC2)c1", + "CCC(C)C(=O)N1CCCC(C(=O)NCc2ccnc(C#N)c2)C1", + "CCN1CC[C@H]2OCCN(C(=O)Cc3ccc4cn[nH]c4c3)[C@H]2C1", + "Cc1ccc(C(=O)NC(C(=O)Nc2cc(C)nn2C)C(C)C)cc1", + "CCCNC(=O)C1CCCN(C(=O)Cc2ccc3cn[nH]c3c2)C1", + "CN(C)C(=O)N1CCC(CNC(=O)c2cc3ccccc3[nH]2)CC1", + "COc1cccc(CCC(=O)N2CCC(c3n[nH]c(C)n3)CC2)c1", + "COc1ccc(CCC(=O)N2CCCC(c3n[nH]c(C)n3)C2)cc1", + "CC1CCCC(O)CCC/C=C/c2cc(OS(=O)(=O)O)cc(O)c2C(=O)O1", + "CC(O)C(NC(=O)C1CCCC1)C(=O)NCC(O)c1ccccc1F", + "NC(=O)C1(O)CCN(C(=O)c2ccnc(OC3CCCCC3)c2)CC1", + "CCCCOc1ccc(C(C)NC(=O)c2cc(=O)[nH]n2C)cc1OC", + "CCCCCn1c(=O)[nH]c2cc(C(=O)NCCCOC)ccc2c1=O", + "CCCCCCCCCc1cc(=O)c2ccccc2[nH]1", + "CC(CCc1ccccc1)NC(=O)C1CCCCC1C(=O)O", + "CCCCC(=O)Nc1ccc(C(=O)OC2CCCCC2)cc1", + "CCOC(=O)c1ccc(NC(=O)CCC2CCCCC2)cc1", + "Cc1ccc(NC(=O)C2CCC(C)(C(=O)O)C2(C)C)cc1C", + "Cc1cc(CCNC(=O)N2CCC3(CCOC3)C2)cc(C)c1O", + "CCCC(=O)N1CCC(C(=O)Nc2ccc(OCC)cc2)CC1", + "COCCN1C(=O)CCc2cc(NC(=O)CC(C)(C)C)ccc21", + "CCCCN(CCCC)C(=O)CSc1nc2sc(C)c(C)c2c(=O)[nH]1", + "CC(C)(C)OC(=O)NCCCNC(=O)c1ccnc(OC2CCSC2)c1", + "CCCCOc1ccc(S(=O)(=O)Nc2cnc(N(C)C)nc2N(C)C)cc1", + "COCCN1CCN(C(=O)Nc2ccc(N3CCN(S(C)(=O)=O)CC3)nc2)CC1=O", + "CCCNC(=O)[C@H]1O[C@@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)CC", + "NCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21", + "NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1O", + "O=C(O)c1ccc2c3c1cccc3c(=O)n1c3ccccc3nc21", + "O=C(Nc1nc2ccc3scnc3c2s1)c1ccc2ccccc2c1", + "O=C(Nc1ccc(Cl)cc1B(O)O)c1ccc(Oc2ccc(C(F)(F)F)cc2)nc1", + "O=S(=O)(O)c1ccc2cc(N=Nc3cc(S(=O)(=O)O)c4cccnc4c3O)ccc2c1", + "CS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)c(Cl)c1", + "O=C(Cc1ccccc1Cl)Nc1ccc(-c2ccc3nncn3n2)cc1", + "COc1cccc(-c2cc(F)c(Nc3ncccc3C(=O)O)c(F)c2)c1", + "CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1ccc(O)cc1", + "CCc1nc2cc(-c3noc(-c4cccc5[nH]ccc45)n3)ccc2o1", + "Cc1cc(-c2nc3ncccc3o2)ccc1NC(=O)c1cccnc1", + "Cc1ccccc1-c1cc(C(=O)Nc2nncs2)c2ccccc2n1", + "O=C1C=CC(=C(c2ccc(O)cc2)c2ccccc2S(=O)(=O)O)C=C1", + "O=C(NCCn1nc(-c2ccc(F)cc2)ccc1=O)c1cccc(Br)c1", + "O=C(CC1(O)C(=O)Nc2c(Cl)ccc(Cl)c21)c1ccc(C2CC2)cc1", + "O=C(O)CCCc1nc(-c2ccc(Cl)c(Cl)c2)c(-c2ccccc2)o1", + "Cc1c(C#N)cccc1C(=O)Nc1ccc(-n2ccnc2C)c(F)c1", + "O=C(Cc1noc2ccccc12)NCc1cccnc1-c1cccs1", + "Cc1cccc2sc(N(Cc3ccccc3)C(=O)c3ccno3)nc12", + "Cc1cc(NCc2ccccn2)n2c(nc3ccccc32)c1C#N", + "CN(Cc1ccco1)S(=O)(=O)c1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1", + "COC(=O)Nc1c(N)nc(-c2nn(Cc3ccccc3F)c3ncc(F)cc23)nc1N", + "Cn1cc(C(=O)Nc2ccc3c(c2)OCCO3)c2ccccc2c1=O", + "Cn1c(=O)cc(C(=O)Nc2ccc3c(c2)OCCO3)c2ccccc21", + "N#CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O", + "O=C(/C=C/c1ccc(O)cc1)CC(=O)/C=C/c1ccc(O)cc1", + "Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O", + "COc1ccc(N2CC(CNC(=O)c3cccc(C(F)(F)F)c3)OC2=O)cc1", + "COC(=O)N1CCc2ccc(F)cc2C1C(=O)Nc1cccc(OC(F)F)c1", + "N#Cc1ccc(C(=O)N/N=C/c2ccc(N3CCCC3)cc2)c(F)c1", + "NC(=O)c1cccc(NC(=O)c2c(-n3cccc3)sc3c2CCC3)c1", + "CC(=O)Nc1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1", + "Cc1ccccc1C(=O)Nc1ccccc1NC(=O)Nc1cccs1", + "CC(C)S(=O)(=O)c1ccc2nccc(Nc3ccc4scnc4c3)c2c1", + "Cc1cccc(CS(=O)(=O)Nc2ccccc2-c2cn3ccsc3n2)c1", + "C[C@H](N=C(NC#N)Nc1cccc2ncccc12)c1ccccc1", + "CSc1nnc(CNC(=O)COc2ccc(Cl)cc2Cl)n1-c1cccc(C)c1", + "CCNC(=O)c1[nH]nc(-c2cc(Cl)c(O)cc2O)c1-c1ccc(OC)cc1", + "O=C1Nc2nc(Cl)ccc2C2(CCN(C(=O)OCc3ccccc3)CC2)O1", + "Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc2onc(C(=O)N3CCCC3)c2c1", + "COc1ccc(-c2cnc(S(=O)(=O)CC(=O)Nc3cccc(Cl)c3)n2C)cc1", + "COc1ccc(N2CC(C(=O)NCc3cc(F)cc(F)c3)CC2=O)cc1", + "CCN1CCc2nc3sc(C(=O)c4ccc(F)cc4)c(N)c3cc2C1", + "Cc1cc(C)c(-c2csc(NC(=O)c3ccccc3)n2)c(C)c1", + "Cc1cc(C)c(/C=N/NC(=O)c2csc3ccccc23)c(C)c1", + "CCC(C(=O)Nc1nc(-c2ccccc2)cs1)c1ccccc1", + "O=C1CCCc2cc(NS(=O)(=O)c3cnn(-c4ccccc4)c3)ccc2N1", + "NC(=O)C1CCN(S(=O)(=O)c2cnn(-c3ccccc3)c2)c2ccccc21", + "C[C@@H](c1ccc2[nH]c(=O)sc2c1)c1ccn(-c2ccc(OCCO)cn2)n1", + "CCOCc1nnc(NC(=O)c2cccc(NC(=O)c3ccccc3)c2)s1", + "CSc1ccccc1C(=O)Nc1nn(C)c2c1C(c1ccco1)CC(=O)N2", + "C[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)n1nnc2ccccc2c1=O", + "NC(=O)CCNC(=O)c1ccc(NC(=O)c2csc(Nc3ccccn3)n2)cc1", + "Cn1cc(C(=O)NC2CCCC2)c2[nH]c(=O)n(-c3ccc(Cl)cc3)c(=O)c21", + "Cc1nc2cncc(N3CCN(Cc4nc5ccc(Cl)cc5c(=O)[nH]4)CC3)n2n1", + "O=C(NCc1nc2c(c(=O)[nH]1)COCC2)C1(c2c(F)cccc2F)CCC1", + "CCS(=O)(=O)N1CCCc2cc(NC(=O)c3ccccc3C(F)(F)F)ccc21", + "Cc1ccc(N2CC(CNS(=O)(=O)c3cccc(C(F)(F)F)c3)CC2=O)cc1", + "O=C(Cc1cccc(F)c1)N[C@H]1CCC(=O)N[C@@H]1c1ccccc1", + "CC(=O)Nc1cccc2c1CCCN2C(=O)Cc1cccc(F)c1", + "COc1ccc2[nH]cc(CCNC(=O)Cc3ccc(F)cc3)c2c1", + "O=C(Nc1ccc(CC(=O)N2CCCC2)cc1)c1cccc(F)c1", + "O=C(CCc1ccccc1)NC1CC(=O)N(c2ccc(F)cc2)C1", + "CC(C)c1ccc(NC2CC(=O)N(c3ccc(F)cc3)C2=O)cc1", + "O=C(Cc1ccc(F)cc1)Nc1ccc(N2CCCCC2=O)cc1", + "Cc1ccc(NC(=O)Cc2ccc(F)cc2)cc1N1CCCC1=O", + "COC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)c1ccc(F)cc1", + "COc1ccc(NC(=O)COc2ccccc2F)cc1N1CCCC1=O", + "Cc1nc2c(C(=O)NC3(c4ccccc4)CCC3)cccc2[nH]1", + "O=C(Cc1ccc2ccccc2c1)Nc1cc(C2CCC2)[nH]n1", + "Cc1ccc(/C=N/NC(=O)Cc2c[nH]c3ccccc23)c(C)c1", + "Cc1cc(C)c(NC(=O)c2cc3ccccc3nc2N)c(C)c1", + "Cc1cccc(N2CC(c3nc4ccccc4[nH]3)CC2=O)c1C", + "CCCCc1ccc(NC(=O)c2ccc3nccnc3c2)cc1", + "O=C(NCCCn1ccnc1)c1ccc(-c2ccccc2)cc1", + "CC(C)c1cccc(NC(=O)c2ccc(-n3cccn3)cc2)c1", + "CN(Cc1ccccc1)Cc1cc(=O)nc(-c2ccccc2)[nH]1", + "CCc1c(C#N)c(S[C@@H](C(N)=O)c2ccccc2)nc(N(C)C)c1C#N", + "CSCCC(NC(=O)c1c[nH]c2ccccc12)c1nnc2ccccn12", + "CCn1cc(C2CC(=O)Nc3c2c(C)nn3-c2nc3ccccc3[nH]2)cn1", + "O=C(N[C@@H]1CC(Cn2ccnc2)C[C@H]1O)c1cn[nH]c1-c1ccc(Cl)cc1", + "COc1cccc(NC(=O)C2CCN(c3nnc4c(Cl)cccn34)CC2)c1", + "O=C(O)C1(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)CCCCC1", + "NS(=O)(=O)c1cc(C(=O)N2CCCCC2Cc2ccc(F)cc2)ccc1F", + "COc1ccc(C(=O)NCC(O)(c2ccccc2)C2CC2)cc1F", + "CCc1c(C)nc(SCC(=O)Nc2nc(-c3ccc(OC)cc3)cs2)[nH]c1=O", + "CC(C)(C(=O)NCc1cc2c([nH]c1=O)CCC2)c1ccccc1Br", + "COc1ccc(Cl)cc1NC(=O)NCCN1c2ccccc2N(C2CC2)S1(=O)=O", + "OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O", + "CCc1cncnc1N1CCN(Cc2nc3ccc(C(F)(F)F)cc3[nH]2)CC1", + "Cc1nnc(NC(=O)CN2CCC3(CC2)NC(=O)N(Cc2ccc(F)cc2)C3=O)s1", + "COC(=O)Cc1cc(=O)n(-c2ccc(C(=O)N3C4CCC3CC4)cc2)[nH]1", + "COc1ccc(C2=C(C(C)=O)C(C)Nc3c2c(=O)n(C)c(=O)n3C)cc1", + "O=C(Cn1nc2c(cc1=O)CCCC2)N[C@@H](Cc1ccccc1)C(=O)O", + "O=C(NCC(O)c1ccc(-c2cccs2)cc1)C1CC=CCC1", + "COc1ccc(-c2cncc(C(=O)NCC3CCS(=O)(=O)CC3)c2)cc1", + "CCOc1ccccc1C(=O)N1CCc2c(cccc2S(=O)(=O)NC)C1", + "CC(NS(=O)(=O)c1ccc(OCC(=O)NC2CC2)cc1)c1ccccc1", + "CCOc1ccc(CC(=O)Nc2ccc(N3CCCS3(=O)=O)cc2)cc1", + "COc1ccc(NS(=O)(=O)CCc2ccccc2)cc1N1CCCC1=O", + "O=C(Cc1ccccc1)Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1", + "COc1cc(C)c(C)cc1S(=O)(=O)Nc1ccc(N2CCCC2=O)cc1", + "CC(C)=CCC/C(C)=C/Cc1c(O)ccc2ccc(=O)oc12", + "CC(C)=CCC/C(C)=C/Cc1cc2ccc(=O)oc2cc1O", + "O=C(CCCCc1ccc(O)cc1)CCc1ccc(O)cc1", + "COc1cc2c(cc1O)C(c1ccc(O)c(O)c1)C(C)C(C)C2", + "O=C(CCc1ccc(O)cc1)CC(O)CCc1ccc(O)cc1", + "O=C(CCCCc1ccc(O)cc1)CCc1ccc(O)c(O)c1", + "COc1ccc(CCC(=O)O)cc1OCCCc1ccccc1", + "Cc1ccccc1CNC(=O)C1(C)CCN(S(=O)(=O)c2ccc(Br)s2)CC1", + "Cc1ccc(C(C)C)c(OCC(=O)NNC2=C(C(=O)C(F)(F)F)CCC2)c1", + "CCN(CCNC(=O)c1ccc(-c2ccccc2)[nH]c1=O)C1CC1", + "O=C(NCC1(C(O)c2ccccc2)CC1)c1n[nH]c2c1CCCC2", + "Cc1nc(-c2ccccc2)ncc1C(=O)NC1CCC(CO)CC1", + "Cc1ccc(O)cc1C(=O)N1CCCC2c3ncn(C)c3CCC21", + "Nc1ccccc1NC(=O)CCCCCC(=O)Nc1ccccc1", + "CCC(C(=O)NCCn1cnc(C2CC2)cc1=O)c1ccccc1", + "CC(C)c1ccc(C(=O)NCCCNC(=O)c2ccncc2)cc1", + "O=C(NCc1ccccc1)c1ccc(=O)n(CCN2CCCC2)c1", + "CCCN(CCC)C(=O)c1ccc(NC(=O)c2ccncc2)cc1", + "CCC1(CC)NC(=O)N(CC(=O)N[C@@H]2CCCc3ccc(F)cc32)C1=O", + "CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O", + "CCCOc1ccc(C(=O)NS(=O)(=O)c2cnn3c2OCCC3)c(OCCC)c1", + "Cc1cccc(C2(CNC(=O)CC3C=CS(=O)(=O)C3)CCCC2)c1", + "CC(C)C[C@@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)C(=O)O", + "O=C(O)c1ccccc1C1CCN(C(=O)NCC2CCCCS2(=O)=O)CC1", + "CCCc1cc(C(=O)Nc2ccc(CS(=O)(=O)N3CCOCC3)cc2)n(C)n1", + "CC1CCN(CCNC(=O)c2nc(CCS(=O)(=O)c3ccccc3)no2)CC1", + "Cn1cc([C@H]2OCCC[C@@H]2NC(=O)Nc2ccc(N3CCOCC3)nc2)cn1", + "C=C(COC(=O)C(O)C(O)CO)C12OC1C1(C)C(=CC2=O)C(O)C(O)CC1C", + "CN1c2cc(F)c(NC(=O)C3CCCN(C(=O)OC(C)(C)C)C3)cc2N(C)S1(=O)=O", + "C[S+]([O-])Cc1cccc(NC(=O)C2CCC3CCCCC3C2)c1", + "CCc1c(C)sc(NC(=O)C2CCCCC2C(=O)O)c1C(=O)OC(C)C", + "CO[C@@H]1[C@H](OC(=O)NC(=O)CCl)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C", + "COc1cc(O[C@@H]2O[C@H](CO[C@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O", + "COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]([C@H](C)OC(C)=O)[C@@H]1CC(=O)O", + "COc1cc(O)cc(O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@H](O)[C@H]2O)c1OC", + "Oc1c(F)cc2ccccc2c1-c1c(O)c(F)cc2ccccc12", + "Fc1ccc(-c2nc(-c3c(F)cccc3F)[nH]c2-c2ccncc2)cc1", + "O=C(Nc1cnn(Cc2ccc(C(F)(F)F)cc2C(F)(F)F)c1)c1cc(-c2ccco2)on1", + "O=C(CCCCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I", + "CC(=O)Nc1ccc2c(c1)C(=O)N(c1ccc3ccccc3c1)C2=O", + "FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1", + "C[C@@](O)(Cn1ccc2cc(F)ccc21)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1", + "C[C@](O)(Cn1ccc2cc(F)ccc21)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1", + "CC(=O)C1=NN(c2cccc(Cl)c2C)C2C(=O)N(c3ccccc3)C(=O)C12", + "O=[N+]([O-])c1ccc(CNc2nc(NCc3cccc(C(F)(F)F)c3)nc3nc[nH]c23)cc1", + "O=C(O)/C=C/C(=O)Nc1ccc(-c2ccc(NC(=O)/C=C/C(=O)O)cc2)cc1", + "COC(=O)c1cc(OCC(=O)Nc2ccc(Br)cc2)c2cc(C)ccc2n1", + "COc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)O)c1nnc(C)n1-2", + "O=C(Cn1c(=O)cnc2cc(C(=O)NC3CC3)ccc21)Nc1ccc(Cl)cc1", + "COc1ccc(N2C(=O)c3cc(I)ccc3NC2c2ccc(C)o2)cc1", + "Cc1ccc2nc(-c3ccc(NC(=O)Cc4cccs4)cc3)[nH]c2c1", + "CCC1SC(N/N=C/c2c3ccccc3cc3ccccc23)=NC1=O", + "Cc1cccc(NCc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)c1", + "Cc1ccccc1NC(=O)c1cc2c(C)nn(-c3ccccc3)c2s1", + "Cc1ccc(C(=O)Nc2cccc(-c3cn4ccsc4n3)c2)cc1C", + "CCc1ccc(-c2cc(C(=O)Nn3cnnc3)c3ccccc3n2)cc1", + "Cc1ccccc1S(=O)(=O)Nc1ccc2c(c1)Cc1ccccc1-2", + "C#CCOc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1OC", + "COc1ccc(Br)c(C(=O)NCC(O)c2ccc(-c3ccco3)cc2)c1", + "CNCc1cc(Oc2ccc3c(ccn3C(=O)Nc3cc(C(F)(F)F)n(C)n3)c2)ncn1", + "Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2cccc(F)c2)no1", + "Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccc(F)cc2)no1", + "Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2F)no1", + "CC1Cc2ccccc2C1NC(=O)c1c[nH]c(=O)c2ccccc12", + "COc1ccc(C(=O)NN(c2ccccc2)c2ccccc2)cc1", + "COc1cccc(-c2cc(C(=O)NC3CC3)c3ccccc3n2)c1", + "Cc1ccc(Oc2ccc(NC(=O)c3ccncc3)cc2)cc1C", + "O=C(Nc1onc2c1CCCC2)c1ccc(-c2ccccc2)cc1", + "COc1ccc(NC(=O)C(c2ccccc2)c2ccccc2)cn1", + "COc1ccc(-c2cc3nc4c(c(=O)n3[nH]2)CCN(S(=O)(=O)c2cccs2)C4)cc1", + "CCOC(=O)Cc1csc(NC(=O)c2sc3nc4ccc(OC)cc4cc3c2N)n1", + "COc1cccc(OC)c1C(=O)NC(=S)Nc1cccc(-c2nn3c(C)nnc3s2)c1", + "COC(=O)C1(Cc2ccc(O)cc2)OC(=O)C(OC)=C1c1ccc(O)cc1", + "C/C=C(/C)c1c2c(c(C)c(O)c1C(=O)O)OC(=O)c1c(C)cc(O)cc1O2", + "O=C(NO)c1cnc(N2C[C@@H]3C(NCc4ccc5cc(F)ccc5n4)[C@@H]3C2)nc1", + "CC(C)(C)S(=O)(=O)c1cc2c(Nc3ccc4scnc4c3)ccnc2cc1O", + "O=C(NC(CO)C1CC1)c1ccc2c(=O)n(-c3ccccc3)c(=O)[nH]c2c1", + "O=C(NCCC(O)c1ccccc1)c1cccc2ccccc12", + "CC(C)Oc1ccc(C(=O)Nc2ccc3ccccc3c2)cc1", + "CC(=O)Nc1ccc(C2(C(=O)NCc3ccc(F)c(Cl)c3)CCC2)cc1", + "O=C(NOCc1ccc(F)cc1)C1CCCN(C(=O)c2ccc(F)cc2)C1", + "CC(C)(C[C@@](O)(Cc1cc2ccncc2[nH]1)C(F)(F)F)c1cc(F)ccc1O", + "COc1ccc(-c2nc(NC(=O)CS(=O)(=O)c3ccc(C)cc3)sc2C)cc1", + "Cc1ccc(Nc2nc3c(N)nnc(N)c3nc2Nc2ccc(C)cc2)cc1", + "COc1cc(C(=O)C2(C)OC2(C)C(=O)c2ccc(O)c(OC)c2)ccc1O", + "CCCCCC(O)c1c(O)cc2c(c1O)C(=O)c1c(O)cc(O)cc1C2=O", + "O=C(NC(=S)N1CCOCC1)c1ccc(OCCc2ccccc2)c(Br)c1", + "O=C(NCC1(c2ccccc2)CCOCC1)C(O)c1cc(Cl)cc(Cl)c1", + "O=C(NCCn1nc(-c2cnccn2)cc1C1CC1)NCc1ccc(Cl)cc1", + "O=C(COc1ccccc1)NCC1CC(=O)N(Cc2ccc(F)cc2)C1", + "Cc1ccc(OCC(=O)NCC2CC(=O)N(c3ccc(F)cc3)C2)cc1", + "COc1cc(OC)cc(C(=O)NCC2CC(=O)N(c3ccc(F)cc3)C2)c1", + "O=C(COc1ccc(F)cc1)NCC(=O)N1CCOC(c2ccccc2)C1", + "CC(C)(C(=O)Nc1ccc(CC2NC(=O)NC2=O)cc1)c1ccccc1", + "O=C1CCCN1CCC1CN(C(=O)c2cc[nH]c(=O)c2)c2ccccc21", + "Cc1nc2cc(NC(=O)N3CCOC(Cc4ccccc4)C3)ccc2o1", + "Cn1cnc2cc(CCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)ccc21", + "O=C(c1cn[nH]c1-c1cc2ccccc2o1)N1CCOC2(CCCOC2)C1", + "CC(=O)Nc1ccc(N2C[C@]34C=CC(O3)C(C(=O)NC3CC3)C4C2=O)cc1", + "Cc1cccc(NC(=O)c2cc(-c3ccco3)n(C3CCS(=O)(=O)C3)n2)c1C", + "COc1ccc2[nH]c(C)c(-c3csc(NC(=O)C4CC(=O)OC4(C)C)n3)c2c1", + "CCOC(=O)c1cccc(NS(=O)(=O)c2cc(-c3cc(C)[nH]n3)ccc2C)c1", + "CCOC(=O)c1sc(C)c2c(=O)n(CC(=O)Nc3ccc(C)cc3)c(C)nc12", + "COc1cc(C)c(S(=O)(=O)Nc2cccc(-c3ccc(=O)n(C)n3)c2)cc1C", + "COc1ccc(S(=O)(=O)CCc2nnc(NC(=O)c3ccc(OC)c(OC)c3)s2)cc1", + "NCc1ccccc1CC(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3CC(=O)O)CS[C@H]12", + "Nc1nc(=O)c2c([nH]1)NCC1CN(c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)C(=O)N21", + "Cc1ccc(NC(=O)C2CCCN2C(=O)Cc2ccccc2)c(O)c1", + "Cc1cc(CN2CCC(c3c[nH]c4ccccc34)CC2)oc1C(=O)O", + "CNC(=O)c1cccc(CCNC(=O)c2cccc3c2CCOC3)c1", + "COc1cc(C)cc(CNC(=O)[C@@H]2Cc3ccccc3N2C(C)=O)c1", + "COc1cccc(C(CNC(C)=O)c2c[nH]c3ccccc23)c1OC", + "O=C(O)C12CCC(C(=O)NCCc3cnc4ccccc4c3)(CC1)C2", + "Cc1ccc(NC(=O)COc2ccccc2C)cc1NC(=O)C1CC1", + "Cc1ccccc1OCC(=O)NCC1CC(=O)N(c2ccccc2)C1", + "CCOc1ccc(CC(=O)Nc2cccc(N3CCCC3=O)c2)cc1", + "Cc1cccc(OCC(=O)Nc2cccc(NC(=O)C3CC3)c2C)c1", + "CC(=O)N1CCc2ccc(NC(=O)c3ccc(OC(C)C)cc3)cc21", + "Cc1ccc(C)c(NC(=O)C(C)N2C(=O)C3C4C=CC(C4)C3C2=O)c1", + "NC(=O)c1cccc(-c2cc(OC(=O)NC3CCCCC3)ccc2O)c1", + "COc1cccc(CCC(=O)NC2Cc3ccccc3NC2=O)c1OC", + "COC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)c1ccc(C)cc1", + "COc1ccc(C(=O)CCNc2ccc3c(c2)OC(C)C(=O)N3)cc1OC", + "COC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)c1ccc(OC)cc1", + "COC(=O)c1ccc(NC(=O)c2ccnc(OCC3CCOCC3)c2)cc1", + "COc1cc(OC)cc(C(=O)Nc2ccc(N3CCCC3=O)c(OC)c2)c1", + "NC(=O)c1ccccc1NC(=O)CCCCC(=O)Nc1ccccc1C(N)=O", + "O=C(OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c1)c1ccc(O)c(O)c1", + "CC(C)Oc1ccccc1NC(=O)c1ccc(S(=O)(=O)C2CCS(=O)(=O)C2)cc1", + "Cc1c(CCC(=O)NC2(c3cccc(OC(F)(F)F)c3)CCOCC2)cnn1C", + "Cn1nc(C2CCN(CC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)n(C2CC2)c1=O", + "CC(C)(CC(=O)O)CC(=O)Nc1cccc(CCc2ccncc2)c1", + "CC(=O)Nc1cccc(NC(=O)C(C)Oc2ccc(C(C)C)cc2)c1", + "CCc1cccc(C)c1NC(=O)CC(NCc1ccccc1)C(=O)O", + "Cc1ccc(C)c(NC(=O)CC(NCCc2ccccc2)C(=O)O)c1", + "C/C=C/c1ccc(OC(C)C(O)c2ccc(O)c(OC)c2)c(OC)c1", + "COc1cc(CCC(O)CC(=O)CCc2ccc(O)cc2)ccc1O", + "CC(C)c1cc2c(c(O)c1O)[C@@]13CCCC(C)(C)[C@@H]1[C@H](OC3=O)C2=O", + "CCOc1cc(C2NC(=O)N(C)C(C)=C2C(=O)OCC2CCCO2)cc(Cl)c1O", + "CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2ccc(C)cc2)n1", + "CCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)NCc2ccc(C)cc2)n1", + "CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2cccc(C)c2)n1", + "CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2ccccc2C)n1", + "CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2ccccc2OC)n1", + "CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2cccc(OC)c2)n1", + "Cc1cccc(Oc2ccc(NC(=O)NC3(C)CCOCC3)cn2)c1C", + "CC1(C(=O)NC2CC(=O)N(C3CC3c3ccccc3)C2)CCC(=O)NC1", + "Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)C2CCCCC2)no1", + "CC(C)(C)n1nc(C2CCC(=O)C2)cc1NC(=O)OCc1ccccc1", + "O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCCC1=CCCCC1", + "CCOc1ccc(OCC)c(NS(=O)(=O)c2c(C)sc(C)c2-c2cc(C)[nH]n2)c1", + "Cc1ccc(-c2cc(C(=O)NC3CCC(C)CC3)c(C)[nH]2)cc1", + "COc1ccc(OC)c(CNC(=O)c2[nH]c(C)c(S(=O)(=O)N3CCCC3)c2C)c1", + "CCC1Oc2ccc(S(=O)(=O)N3CCC(C(=O)N4CCCC4)CC3)cc2NC1=O", + "CCc1noc(NC(C)=O)c1-c1ccc(OC)c(S(=O)(=O)N2CCC(C)CC2)c1", + "CC1Oc2ccc(S(=O)(=O)N3CCC(C(=O)NC4CCCC4)CC3)cc2NC1=O", + "CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1C(=O)N(C)C[C@H]1C(=O)O", + "CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCc1ccc(O)cc1", + "CC(O)(CC(=O)O)CC(=O)O[C@@H]1[C@@H](O)[C@H](OCCc2ccccc2)O[C@H](CO)[C@H]1O", + "CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1O)[C@H]1[C@@H](C[C@H]3C)C1(C)C", + "COC(=O)CC(O)CC(O)/C=C/c1c(C)ccc2c1C(O)CC(C)C2", + "C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1CC(=O)C1=CCOC1=O", + "C=C1CC2(C(=O)O)CC1CCC2C1(C)CCCC2(C)C(=O)OC(O)C21", + "C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CC[C@H](O)[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O", + "CC(CC(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)/C=C/c1ccc(O)cc1", + "CC1=CC2C(O)(CC(CO)C3(O)OOC(C)(C)C4C(=O)C(O)C(C)C2(O)C43)C1=O", + "CC1C(O)C(=O)C2C3C(OOC2(C)C)C(CO)CC2(O)C(=O)C(C)(O)C=C2C13O", + "CCC(C)n1ncc(C(=O)Nc2ccnc(OCCN(C)C)c2)c1C1CC1", + "O=C(CC1(n2cccc2)CCOCC1)Nc1n[nH]c(CCC2CCCC2)n1", + "CN(C)CC1CCN(C(=O)C(C)(C)Cc2nc3ccccc3[nH]2)CC1", + "CCC[C@H](C)Oc1nc(N)c2[nH]c(=O)n(CCCCCN3CCCCC3)c2n1", + "C=C1CCC2C(C)(C)CC(O)CC2(C)C1CCC(C)CC(=O)O", + "CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)O", + "CCCCCCCC/C=C\\CCCCCCCC(=O)NCC(=O)O", + "CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)O", + "O=C(O)c1ccc(S(=O)(=O)N(Cc2ccc(OC(F)(F)F)cc2)c2ncc(C(F)(F)F)cc2Cl)cc1", + "N#Cc1cnc2cnc(NCc3cccnc3)cc2c1Nc1ccc(F)c(Cl)c1", + "OC(CNc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F)(C(F)(F)F)C(F)(F)F", + "CCOC(=O)c1c(Nc2ccccc2C(F)(F)F)sc(C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1N", + "CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1", + "O=C(Cn1c(-c2ccccn2)nc2ccccc21)Nc1ccc(OC(F)(F)F)cc1", + "O=C(NCc1ccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)c1cnc2[nH]ncc2c1", + "C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1", + "O=C(Nc1ccccc1)c1ccccc1NC(=O)c1ccccc1C(=O)O", + "COc1cc2c(O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3", + "Cc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1Br", + "Nc1c(C(=O)NCCc2ccc(Cl)cc2)sc2nc(-c3ccncc3)ccc12", + "c1cc(NCc2ccc3c(c2)OCO3)cc(-c2nc3ccccc3[nH]2)c1", + "Cc1ccc(-c2cc(C(=O)O)c3c(-c4ccc(C)cc4)[nH]nc3n2)cc1", + "N#Cc1ccc2[nH]cc(CCCCN3C(=O)c4ccccc4C3=O)c2c1", + "Cc1cc(C)cc(C(=O)Nc2ccc(-c3nc4ncccc4o3)cc2)c1", + "O=C(NCCNC(=O)c1cccc2ccccc12)c1nc2ccccc2s1", + "CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)CSc1nnc(-c2ccco2)o1", + "CNS(=O)(=O)Nc1nccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1F", + "COCCOC(=O)C1=C(N)Oc2c(c(=O)sc3ccccc23)C1c1cccnc1", + "COc1ccc(-c2ccc(C(=O)O)o2)c(NC(=S)NC(=O)c2ccccc2C)c1", + "CNc1nc(C)c(-c2nc3ccccc3c(=O)n2-c2ccc(C(C)=O)cc2)s1", + "O=S(=O)(Nc1ccc(OCc2ccncc2)cc1)c1cnn(-c2ccccc2)c1", + "Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)COc3ccc(Br)cc3Cl)cc2)n1", + "C[C@@H](Oc1ccc2[nH]nc(/C=C/c3cnn(CCO)c3)c2c1)c1c(Cl)cncc1Cl", + "Cc1nc(C(NC(=O)C2CC2c2ccc(C(F)(F)F)cc2)c2ccccc2)n[nH]1", + "O=C(NC1(c2nc(-c3ccncc3)no2)CCCCC1)c1ccc(C(F)(F)F)cc1", + "Cc1ccc(S(=O)(=O)N/N=C/c2ccc(OCc3ccccc3F)cc2)cc1", + "COc1cccc(CNc2ccc(S(=O)(=O)Nc3nc4ccccc4s3)cc2)c1O", + "Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC3=NS(=O)(=O)c4ccccc43)cc2)c1", + "CCCc1cc(NCc2cccnc2)n2c(nc3ccccc32)c1C#N", + "Cc1nccn1-c1cc(NC(c2ccccc2)c2ccccc2)ncn1", + "Cc1cc(C)cc(NS(=O)(=O)c2ccc3c(c2)Cc2ccccc2-3)c1", + "O=C(O)c1cc(N(Cc2ccccc2O)Cc2cc(O)ccc2O)ccc1O", + "Cc1c(CC(=O)N[C@H](Cc2ccccc2)C(=O)O)c(=O)oc2cc(O)ccc12", + "CN(c1ccsc1C(=O)Nc1ccc2c(c1)CCC2)S(=O)(=O)c1ccccc1", + "O=C(Cn1c(=O)oc2ccccc21)NCCn1nc(-c2cccs2)cc1C1CC1", + "O=C(Nc1ccc2nc(N3CCOCC3)[nH]c2c1)c1cn[nH]c1-c1ccccc1", + "O=C(CCCc1nc(=O)c2ccccc2[nH]1)Nc1ccc(Cn2cncn2)cc1", + "Cn1nnc(-c2ccc(OCC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)cc2)n1", + "C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)cc4)oc3c2O)[C@H](O)[C@H](O)[C@H]1O", + "O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12", + "O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12", + "C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O", + "O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12", + "O=c1cc(-c2ccc(O)c(O)c2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12", + "COc1c(-c2ccc(O)c(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c2)oc2cc(O)cc(O)c2c1=O", + "O=c1c(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12", + "O=c1cc(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c2)oc2cc(O)cc(O)c12", + "O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12", + "COc1ccc(/C=C/C(=O)O[C@H](C(=O)O)[C@](O)(Cc2ccc(O)c(O)c2)C(=O)O)cc1O", + "COc1cc(/C=C/C(=O)O[C@H](C(=O)O)[C@](O)(Cc2ccc(O)c(O)c2)C(=O)O)ccc1O", + "O=c1cc(-c2ccc(O)c(O)c2)oc2c(C3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12", + "O=c1cc(-c2ccc(O)c(O)c2)oc2c(C3OC(CO)C(O)C(O)C3O)c(O)cc(O)c12", + "O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12", + "O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12", + "C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc3c2)[C@H](O)[C@H](O)[C@H]1O", + "C#CCOc1ccc(C(=O)c2ccc(OCCCCC(=O)O)cc2)cc1", + "COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O", + "COc1c(CC=C(C)C)c(O)cc2oc(=O)c(-c3ccc(O)cc3O)cc12", + "COc1ccc(-c2oc3c(CC=C(C)C)c(O)cc(O)c3c(=O)c2O)cc1", + "COc1cc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(O)c(OC)c2)ccc1O", + "CCCCc1nc(Cl)c(C(=O)OC)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)s1", + "O=C(CCNC(=O)c1ccc(OC(F)(F)F)cc1)N[C@@H]1CCCc2ccccc21", + "O=C(O)CCn1c2c(c3ccccc31)C[C@H](NS(=O)(=O)c1ccc(F)cc1)CC2", + "CN([C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1)S(=O)(=O)c1ccc(F)cc1", + "CCOC(=O)C1CCc2sc(NC(=O)C(c3ccccc3)n3cccc3)nc21", + "CC/C(CC(c1ccccc1)c1c(O)c2ccccc2oc1=O)=N\\NC(N)=S", + "O=C(Nc1cnc2c(c1)COCC2)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1", + "CC(C)[C@@H](C(=O)N[C@H](C(=O)O)c1ccccc1)n1c(=O)[nH]c2ccccc2c1=O", + "O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N[C@@H](Cc1ccccc1)C(=O)O", + "COC(=O)c1ccccc1NC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC", + "COc1cc(NC(=O)c2nn(-c3ccc(C)cc3)c(=O)cc2OC)cc(OC)c1", + "COc1cccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2CC2CCCO2)c1", + "Cn1c(=O)[nH]c2ccc(C(=O)NCC3(c4ccccc4Cl)CCOCC3)cc21", + "CCOc1ccc(C(=O)N2CCC3(CC2)NC(=O)c2cccc(Cl)c2N3)cc1", + "Cn1c(CNC(=O)C2(c3ccccc3)CCOCC2)nc2cc(F)ccc21", + "CC1=C(c2ccc(F)cc2)S(=O)(=O)N=C1N1CCCN(C(=O)Cc2ccsc2)CC1", + "COc1cc2c(cc1CC=C(C)C)C(=O)C[C@@H](c1ccc(O)cc1)O2", + "COc1c(/C=C/C(=O)c2ccc(O)cc2)ccc(O)c1CC=C(C)C", + "C=CC(C)(C)c1cc(/C=C/C(=O)c2ccc(OC)cc2)c(O)cc1O", + "COc1cc(/C=C/c2ccccc2)c(C(=O)O)c(O)c1CC=C(C)C", + "C=CC(C)(C)c1cc(/C=C/C(=O)c2ccc(O)cc2)c(OC)cc1O", + "COc1ccc(C(=O)/C=C/c2ccc(O)cc2)c(O)c1CC=C(C)C", + "C=C(C)[C@H](C)c1cc(/C=C/C(=O)c2ccc(O)cc2)c(OC)cc1O", + "NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2ccn(Cc3cccc(Br)c3)n2)C[C@@H]1O", + "O=C(Nc1ccc(CP(=O)(O)O)cc1)C1CCN(C(=O)OCc2cc(Cl)cc(Cl)c2)CC1", + "CSc1ccc(CNC(=O)C2CCCN(C(=O)c3ccccc3Cl)C2)cc1", + "CCOC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(F)cc3)CC2)c1", + "O=C1Cc2cc(CNC(=O)NC3CCCCc4ccccc43)ccc2N1", + "C[C@@H]1CC[C@H](O)CN1C(=O)Nc1c(-c2ccccc2)[nH]c2ccccc12", + "Cc1[nH]c2ccccc2c1CCNCc1ccc(/C=C/C(=O)NO)cc1", + "Cc1cc(OCC2CCN(C(=O)c3cc4ccccc4[nH]3)CC2)ccn1", + "CCCCc1ccc(NC(=O)Cc2nn(C)c(=O)c3ccccc23)cc1", + "Cc1c(NC(=O)c2cnc3c(c2)c(C)nn3C)cccc1C(=O)N1CCOCC1", + "COc1cn(CC(=O)Nc2ccc(OC(F)(F)F)cc2)c(CN2CCCCC2)cc1=O", + "CCc1cccc(-n2nnnc2N2CCN(C(=O)Nc3ccc(C)c(F)c3)CC2)c1", + "CC(NC(=O)C1CCCN1C(=O)Cc1ccccc1)c1cccc(O)c1", + "CC(=O)N1CCc2cc(C(=O)NCC(O)c3cc(C)cc(C)c3)ccc21", + "COc1cccc(C(=O)Nc2ccc3c(c2)CCC(=O)N3CC(C)C)c1", + "COc1ccc(CCC(=O)Nc2ccc3c(c2)N(C(C)=O)CCC3)cc1", + "COc1ccc(N2CC(CNC(=O)CCc3ccccc3)CC2=O)cc1", + "COc1ccc(N2CC(CNC(=O)c3ccc(C)c(C)c3)CC2=O)cc1", + "O=C(NCC1CCN(CCc2ccccc2)C1)c1ccc(-n2cnnn2)cc1", + "CC1CCCN(Cc2csc(NC(=O)c3cccc(Cn4ccnc4)c3)n2)C1", + "Cc1ccc(NC(=O)CCCC(=O)Nc2ccc(C)c(C)c2)cc1C", + "CC(NC(=O)CCCC(=O)NC(C)c1ccccc1)c1ccccc1", + "Cc1cccc(NC(=O)CCCC(=O)Nc2cccc(C)c2C)c1C", + "Cc1ccccc1CCC(=O)NC(c1cccnc1)C1CCOCC1", + "CC(C)c1ccccc1NC(=O)c1ccc(CN2CCOCC2)cc1", + "CCc1ccc(OCCCNS(=O)(=O)c2ccc(C3CNC(=O)C3)cc2)cc1", + "Cc1c(C)c(C)c(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(C)CCO3)c(C)c1C", + "Cc1ccc(C)c(S(=O)(=O)NC2CCCC(OC(=O)Nc3ccccc3)C2)c1", + "CCOc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NC2CCCCC2)cc1", + "CCCCOc1ccc(C(=O)Nc2ccc(N3CCCCS3(=O)=O)cc2)cc1", + "COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCCN3C(=O)C(C)C)cc1C", + "CCCCOc1ccc(C(=O)Nc2cc(N3CCCS3(=O)=O)ccc2C)cc1", + "COc1ccc(CC(C)(C)NC[C@H](O)c2cc(O)cc3c2OCC(=O)N3)cc1", + "O=C(/C=C/c1ccc(O)c(O)c1)OC1C(O)C=CC(OC2OC(CO)C(O)C(O)C2O)C1O", + "O=C(CN1CCC2(CC1)NC(=O)N(Cc1ccc(F)cc1)C2=O)NCC1CCCO1", + "C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F", + "O=C(NCC1(Cc2ccccc2)CCCCC1)[C@H]1C[C@@H]1c1c[nH]cn1", + "O=C(NCCC(CCO)c1cccs1)C1(c2ccccc2)CCOCC1", + "O=C(O)c1ccc(CC(=O)N2CCC(NC(=O)C3CCCCC3)CC2)cc1", + "COCCOc1cc2nccc(Nc3n[nH]c(C)c3C)c2cc1S(=O)(=O)C(C)(C)C", + "COc1ccc(C(c2sc3ncnn3c2O)N(C)C2CCCCC2)c(OC)c1OC", + "O=C(/C=C/c1ccc(O)cc1)O[C@H]1[C@H](OC2CCCCC2O)O[C@H](CO)[C@@H](O)[C@@H]1O", + "CC1=C2C(=O)C=C(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@H]2OC(=O)[C@H](C)[C@@H]2CC1", + "CCOC(=O)CNC(=O)[C@H](CSC(=O)N(O)c1ccc(Br)cc1)NC(=O)CC[C@H](N)C(=O)OCC", + "COC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)c1ccc(OC)cc1", + "CNC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)[C@H](C)N(O)C=O)C(C)(C)C", + "CCCCCCCC(=O)OC[C@@H](O)[C@@H](OC)[C@@H]1OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O", + "O=C(NCc1ccc(F)cc1F)c1ccc(Cn2c(C(F)(F)F)nc3cccnc32)cc1", + "O=C(Nc1ccc2c(c1)CN(C(=O)c1ccco1)CC2)c1ccc(OC(F)(F)F)cc1", + "Cc1cnc(-c2cnc(NCCNc3ccc(C#N)cn3)nc2-c2ccc(Cl)cc2Cl)[nH]1", + "N#Cc1cnc2ccc(F)cc2c1N1CCC(C(=O)Nc2ccc(F)cc2)CC1", + "N#Cc1ccc(Cn2ccc(NC(=O)Cc3ccc(C4(C(F)(F)F)CC4)cc3)n2)nc1", + "CSc1ncccc1C(=O)Nc1cccc(OCc2nnc(-c3ccccc3)o2)c1", + "O=C(CSc1ccncc1)Nc1ccc(OCc2nnc(-c3ccccc3)o2)cc1", + "O=C(CCc1c(-c2ccc(Br)cc2)nc2ccccn12)NCc1cccnc1", + "Cc1noc(C)c1-c1ccc(C(=O)N2[C@@H](c3ccccc3Cl)SC[C@H]2C(=O)O)cc1", + "Cc1ccc2c(c1)N(C)C(=O)c1cc(NS(=O)(=O)Cc3ccccc3Cl)ccc1O2", + "O=C1OC2(CCC(C(=O)Nc3ccn(-c4ccccc4F)n3)CC2)c2cnccc21", + "Cc1ccc(C(=O)NC2CC2)cc1-n1ncc(C(=O)c2cccc(C#N)c2)c1N", + "c1ccc(-c2nc3nc4c(c(Nc5ccc6c(c5)OCO6)n3n2)CCCC4)cc1", + "O=C(NCCn1nc(-c2ccccc2)ccc1=O)c1cc(-c2ccccc2)n[nH]1", + "Clc1ccc(Nc2nc3ccccc3c3nc(C4CCCCC4)[nH]c23)cc1Cl", + "Cc1onc(C(=O)N2CCN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)CC2)c1[N+](=O)[O-]", + "Cc1ccccc1CN(c1ccc(C(=O)Nc2ccc(F)cc2F)cc1)S(C)(=O)=O", + "Nc1ncc(C(=O)NC2CN(C(=O)C3CC3)C2)c2ccc(-c3cccc(F)c3)nc12", + "O=C(NCCc1c[nH]c2ccccc12)C1CC(=O)N(c2n[nH]c3cccc(F)c23)C1", + "O=C(NCc1ccccc1)NC1c2ccccc2CSc2ccccc21", + "Cc1nc(Nc2ccc(NC(=O)Cc3ccccc3)cc2)cc(-n2ccnc2)n1", + "O=C(Nc1nc(CC(=O)N2CCN(c3ccccc3Cl)CC2)cs1)c1ccccc1", + "COc1ccc(NC(=O)C(Cc2ccccc2)NC(=O)c2nc(SC)ncc2Cl)cc1", + "Cc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cn(CCO)c1-c1ccccc1C(F)(F)F", + "Cc1cccc(C2=NC3(CCN(C(=O)Nc4ccccc4C(F)(F)F)CC3)NC2=O)c1", + "Cc1ccc(-c2ccc(=O)n(CCCNC(=O)Nc3cccc(C(F)(F)F)c3)n2)cc1", + "O=C(NCc1ccco1)c1cc(C2CCN(C(=O)c3cccc(C(F)(F)F)c3)CC2)[nH]n1", + "CCOc1ccc(-c2ccc(=O)n(CCNC(=O)Nc3ccc(C(F)(F)F)cc3)n2)cc1", + "COc1ccc(C(F)(F)F)cc1NC(=O)C1CCCN(c2ccc(-c3ccco3)nn2)C1", + "CCOC(=O)COc1cc(-c2ccc(F)cc2)nc2ccc(NC(=O)COC)cc12", + "Cc1c(C(=O)CSc2n[nH]c(COc3ccccc3)n2)c(=O)n(-c2ccccc2)n1C", + "CC1(NC(=O)COc2ccc3c(-c4ccccc4)cc(=O)oc3c2)CCS(=O)(=O)C1", + "COc1ccc(CNC(=O)CSc2nc3c(c(C(F)(F)F)c2C#N)CCCCC3)cc1", + "Cn1c2c(c(=O)n(C)c1=O)C(c1ccc(C(F)(F)F)cc1)C1=C(CC(C)(C)CC1=O)N2", + "COc1ccnc2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)c12", + "COc1ccccc1CNC(=O)Cn1nc(C(=O)Nc2ccc(C)cc2)ccc1=O", + "CCCc1[nH]n(-c2nc3ccccc3s2)c(=O)c1C=NCCc1ccccc1", + "Cc1ccc(NC(=O)N2CCN(c3nc(N)nc4sc(-c5cccnc5)nc34)CC2)cc1", + "COc1cc(-c2coc3c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)ccc3c2=O)ccc1O", + "COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c2c(=O)cc(-c3ccccc3)oc12", + "COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccccc3)cc(=O)c2c1O", + "COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(c1)C(=O)c1cc(C)cc(O)c1C2=O", + "COc1cc2oc(-c3ccc(O)cc3)cc(=O)c2c(O)c1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O", + "COc1ccc(/C=C/C(=O)OCC(O)COC(=O)/C=C/c2ccc(O)cc2)cc1", + "Cc1nn(C)cc1-c1nc2ncc(Cl)c(N3CCN(Cc4ccc(Cl)cc4)CC3)c2[nH]1", + "Cc1nccn1-c1ncccc1CNC(=O)C1(c2ccccc2Cl)CCOCC1", + "COc1ccc2[nH]cc(CCNC(=O)CC(Cn3cnnn3)c3ccc(Cl)cc3)c2c1", + "Cc1cc(-c2nnc(C3CCC3)o2)c(C)n1CC(=O)NCc1ccccc1C(F)(F)F", + "COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)NC(=O)C(C)(C)O4)n2)cc(OC)c1OC", + "COC(=O)[C@H](Cc1ccccc1)NC(=O)CC[C@H]1NC(=O)c2ccccc2NC1=O", + "CCC(C(=O)NCC(O)c1ccc(-c2ccco2)cc1)c1ccccc1", + "O=C(Nc1ccc(Cl)c(Cl)c1)C1CCC(N2C(=O)C3C4CCC(C4)C3C2=O)CC1", + "COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1", + "COc1cc(C(=O)N2CCC3(CC2)NC(=O)c2ccc(Cl)cc2N3)cc(OC)c1OC", + "CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCNCC3)cc2)ncc1Cl", + "CCOC(=O)c1c(CC(C)C)csc1NC(=O)c1cccc(N2C(=O)CCC2=O)c1", + "CC(C)[C@H](NC(=O)Cc1cn(C)c2ccccc12)c1nc2ccccc2[nH]1", + "Cc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc(N3CCOCC3)cc(=O)n2c1", + "NC(=O)NCCC[C@@H](NC(=O)Cn1c(-c2ccccc2)cc2ccccc21)C(=O)O", + "CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)NC2CC3CCC2C3)cc1", + "CC[C@@H](C)n1cc(C)c2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(Br)cc21", + "Cc1cc(Cl)ccc1N(CC(=O)NN=C1CCCCCC1)S(=O)(=O)c1ccccc1", + "O=C(O)CCCCCCCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O", + "COc1cc(C(=O)NCCC(=O)NC(Cc2ccccc2)C(=O)O)cc(OC)c1OC", + "Cc1cc(OCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c(C(C)C)cc1Br", + "O=C(O[C@H]1[C@@H]2C[C@@H]3OC[C@](O)([C@@H]1Cl)[C@H]2C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O3)c1ccc(O)c(O)c1", + "Cc1nc2c(C(=O)NC3CCCN(c4cc(N5CCOCC5)ncn4)C3)cccc2[nH]1", + "CCc1ccc(C(C)NS(=O)(=O)c2cc3c(s2)CCN(C(=O)C2CCC2)C3)cc1", + "Cc1ccc([C@H](N=C2NS(=O)(=O)N=C2Nc2ccc(C)c(C(=O)N(C)C)c2O)C(C)(C)C)o1", + "C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O", + "C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O", + "CCCCOc1nc(N)c2c(n1)N(Cc1cccc(CN3CCCC3)c1)CC(=O)N2", + "COCCn1cnc2c(N3CC4CN(C(=O)c5cc(C(C)(C)C)[nH]n5)CC4C3)ncnc21", + "CC(C)=CCC/C(C)=C/CC/C(C)=C/CSc1ccccc1C(=O)O", + "CC(=O)OC1C=C(C(=O)O)C2(CO)CCC(C)C(C)(CCc3ccoc3)C2C1", + "COc1c(C(C)C)c(O)c(O)c2c1C(OC)[C@H]1OC(=O)[C@@]23CCCC(C)(C)[C@H]13", + "CCCn1c(=O)c2[nH]c(C34CCC(CCC(=O)O)(CC3)CC4)nc2n(CCC)c1=O", + "C[C@H]1OCC(=O)N(Cc2ccccc2)[C@@H]1C(=O)NC1CC(C)(C)NC(C)(C)C1", + "CCCCNC(=O)c1ccccc1NC(=O)C1CCN(C(=O)C(C)(C)C)CC1", + "CC(C)C(=O)Nc1ccc(C(=O)NCCNC(=O)CCC2CCCCC2)cc1", + "CC(C)C1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)CO)CC1", + "CCCCCCCCCCCCCCCc1cccc(O)c1C(=O)O", + "[O-][n+]1cccc(-c2nc3c(Cl)cccc3cc2[C@@H](Nc2ncnc3cccnc23)C(F)(F)F)c1", + "O=C(Nc1cccc(-c2ccc3nnc(-c4ccncc4)n3n2)c1)c1c(F)cccc1F", + "N#Cc1cccc(C(=O)Nc2cc(-c3ccccc3)nn2-c2ccccc2)c1", + "COc1ccc(OC)c(NC(=O)c2ccc3c(c2)C(=O)N(c2ccc(Cl)cc2)C3=O)c1", + "COC(=O)COc1cc(-c2cccc(Cl)c2)nc2ccc(NC(=O)c3ccco3)cc12", + "O=C(c1ccc2nc[nH]c2c1)N1CCc2c(nc3cc(-c4ccccc4Cl)[nH]n3c2=O)C1", + "Cc1nc2ccccc2c(=O)n1-c1cccc(NC(=O)c2ccc3c(c2)OCO3)c1", + "CN1C(=O)c2cccc3c(S(=O)(=O)Nc4ccc(Oc5ccncc5)cc4)ccc1c23", + "O=C(Cc1cccnc1)NCc1cn(-c2ccccc2)nc1-c1ccc(F)cc1", + "O=C(NCc1ccc(NC(=O)c2cc3c([nH]c2=O)CCC3)cc1)c1ccc(Br)cc1", + "O=C(NCC1(c2ccc(Cl)cc2)CC1)c1ccc(NC(=O)c2ccncc2)cc1", + "O=C(CSc1ccccc1)N1CCc2nc3cc(-c4ccccc4)[nH]n3c(=O)c2C1", + "O=C(c1n[nH]c2c1CCCC2)N1CCc2c(nc3cc(-c4ccccc4Cl)[nH]n3c2=O)C1", + "C[C@@H](O[C@H]1OCCN(Cc2nc(=O)[nH][nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1", + "CC1(CC(=O)Nc2ccccc2)Nc2ccccc2C(=O)N1c1ccccc1", + "COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C)cn2)nc(-c2ccncc2)nc1OC", + "O=C(NCc1ccc(F)cc1)Nc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)CCC2", + "O=C(c1cccc(NS(=O)(=O)c2cccc(F)c2)c1)N1CCN(c2ccccc2)CC1", + "Nc1nonc1C(=O)NCCNCc1c(OCc2ccccc2F)ccc2ccccc12", + "O=C(CC1CCCC1)Nc1c(C(=O)Nc2ccc3c(c2)OCO3)oc2ccccc12", + "O=C(NCc1ccc(C(=O)N2CCc3c(nc[nH]c3=O)C2)cc1)OCc1ccccc1", + "COc1ccc2c(C)c(CCC(=O)Nc3ccc(Cn4cncn4)cc3)c(=O)oc2c1", + "O=C(CCCn1cnc2ccccc2c1=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O", + "CCCc1nnc(-c2cc3ccccc3n2CC(=O)Nc2ccc3c(c2)OCCO3)o1", + "CCOc1ccccc1C1C=C(C(=O)O)Nc2c(C(=O)Nc3cccc(C)c3)cnn21", + "COc1ccc(OC)c(NC(=O)Cn2c(=O)n(-c3ccc(C)cc3)c3ncccc32)c1", + "COc1cc(C(=O)Nc2ccc(-c3cn4ccc(C)nc4n3)cc2)cc(OC)c1OC", + "CCCSc1ncc(Cl)c(C(=O)NC(Cc2ccccc2)C(=O)Nc2ccccc2)n1", + "CSc1ncc(Cl)c(C(=O)NC(Cc2ccccc2)C(=O)NCc2ccc(C)cc2)n1", + "O=C1COCC(CC2CN(C(=O)Cn3ccc4ccccc43)c3ccccc32)N1", + "Cc1ccc(NC(=O)c2cccc(N(C)C)c2)cc1NC(=O)c1ccc(O)cc1", + "CC1=CCC(C(=O)O)C(C(=O)Nc2ccc(-c3cn4cccc(C)c4n3)cc2)C1", + "COc1cc(CCC(=O)NCC(c2ccccc2)c2c[nH]c3ccccc23)on1", + "O=C(CCNc1ncccn1)NCC(c1ccccc1)c1c[nH]c2ccccc12", + "Cc1ccc2[nH]cc(CCNC(=O)CCc3nnc(C(=O)Nc4ccccc4)s3)c2c1", + "CC(C)(C)CC(=O)Nc1cc(-c2cccs2)nn1-c1nc(=O)cc(-c2ccccc2)[nH]1", + "CCOc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc(Cl)c1OCC(=O)O", + "CCCN1CCN(c2cc(C(=O)O)c3cc(NS(=O)(=O)c4cc(F)ccc4F)ccc3n2)CC1", + "CCc1c(C#N)c(SCCC(=O)Nc2ccc(F)cc2)nc2c1C(=O)CC(C)(C)C2", + "COc1ccc(-c2cc(C(=O)N[C@@H](CCSC)C(=O)O)c3ccccc3n2)cc1OC", + "COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)CCc3ccccc3)cc2)c1", + "Cc1ccccc1NC(S)=NCCOc1ccccc1Cc1ccccc1", + "COc1cc(NC(=O)Nc2cccc(CNC(=O)O[C@H]3CCOC3)c2)ccc1-c1cnco1", + "CC(C)NC(=O)N1CC[C@H](N=C2Nc3cc(F)ccc3N(CC(F)F)c3ccc(Cl)cc32)C1", + "CC(=O)NCC(=O)N1[C@@H]2CC[C@H]1c1ccc(Nc3ncc(C(F)(F)F)c(NC4CCC4)n3)cc12", + "COc1ccc(-c2sc(NC(=O)C3CCCC3)nc2C)cc1S(=O)(=O)Nc1ccc(O)cc1", + "COc1cccc(CC(=O)N2Cc3ccc(S(=O)(=O)Nc4cnn(C5CCC5)n4)cc3C2)c1", + "COc1cc2nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc(N)c2cc1OC", + "Cc1ccc2c(c1)C(O)(CC(=O)c1ccc(C3CCCCC3)cc1)C(=O)N2", + "O=C(NCc1cc2c([nH]c1=O)CCC2)NC(c1cccc(C(F)(F)F)c1)C1CCOCC1", + "CC(=O)N1CCc2ccc(S(=O)(=O)Nc3cc(-c4cc(C)cc(C)c4)[nH]n3)cc2CC1", + "CCn1c(C(=O)NCCc2c[nH]c3ccccc23)cc2cc(S(=O)(=O)N(C)C)ccc21", + "COc1ccc(S(=O)(=O)Nc2ccc(CN3CCN(c4ccccn4)CC3)cc2)cc1", + "O=C(/C=C/c1ccc(O)c(O)c1)OC[C@H]1O[C@@H](OCCc2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O", + "Cc1[nH]c(/C=C2\\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NC[C@H](O)CN1CCOCC1", + "Cc1[nH]c(/C=C2\\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NCC(O)CN1CCOCC1", + "COc1cc2nc(-c3cc(F)ccc3O)nc(N[C@@H]3CNC[C@H]3C(C)(C)O)c2cc1OC", + "O=C(NC1CCCCCC1CO)C(c1ccccc1)n1cnc2ccccc21", + "Cc1ccc(C(C)C)c(OC(C)C(=O)Nc2ccnn2Cc2ccccc2)c1", + "COc1cccc(CC2CCCN2C(=O)Nc2ccc(-n3nc(C)cc3C)nc2)c1", + "Cc1cc(C(=O)NC2CC3(CCN(C)CC3)Oc3ccccc32)c2c(C)[nH]nc2n1", + "Cc1nc2ccc(C(=O)N3CCC4(CC3)CC(=O)c3c(cnn3C(C)C)C4)cc2[nH]1", + "NC(=O)C1(N2CCCCC2)CCN(C(=O)c2cc3ccc4cccnc4c3[nH]2)CC1", + "CNS(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2OC)ncc1Cl", + "COC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1", + "CCCCOc1ccc(C(=O)Nc2ccc(OC)c(N3CCCCC3=O)c2)cc1", + "CC(C)c1ccccc1OCC(=O)Nc1ccc(C(=O)NCC2CCCO2)cc1", + "COc1ccccc1OC(C)C(=O)Nc1cccc(C(=O)N2CCC(C)CC2)c1", + "C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)O)C1CCOC(=O)c1cc(O)c(O)c(O)c1", + "CC(=O)OC(CCc1ccc(O)c(O)c1)CC(CCc1ccc(O)c(O)c1)OC(C)=O", + "CSc1cc(C)nc(SC)c1NC(=O)CN1CCN(CCSc2nc3ccccc3[nH]2)CC1", + "CCCCCNC(=O)N1CCC(CN(Cc2ccc(Cl)cc2)Cc2ccc([N+](=O)[O-])s2)C1", + "CN(C)[C@H]1CCCC[C@@H]1NC(=S)N[C@@H](c1ccccc1)[C@H](O)c1ccccc1", + "CN(C)[C@@H]1CCCC[C@H]1NC(=S)N[C@@H](c1ccccc1)[C@H](O)c1ccccc1", + "C=CC(C)(CC/C=C(\\C)C(=O)OC)OC1OC(COC(=O)CC(C)(O)CC(=O)O)C(O)C(O)C1O", + "N#Cc1ccc(C/C(=N/NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2cccc(C(F)(F)F)c2)cc1", + "N#Cc1ccc(Cn2nc(-c3cc(Cl)c(NCC(O)CO)nc3F)c3ccccc3c2=O)cc1", + "O=C(O)Cn1c2c(c3cc(F)ccc31)CN(C(=O)c1cccc3ccccc13)CC2", + "O=C(c1cc(Cn2c(=O)[nH]c(=O)c3c(F)cccc32)ccc1F)N1CCN(c2ncccn2)CC1", + "C[C@H](c1ccc(F)cc1CCCC(=O)O)N(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1", + "CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1ccc(OCc2ccc(C#N)cc2)cc1", + "O=C(COc1ccc(Cl)cc1)Nc1ccc2c(c1)N(C(=O)c1ccccc1)CCC2", + "O=C(Nc1ccc2nc(-c3cccc(F)c3)[nH]c2c1)C1CCN(c2ccc3nncn3n2)CC1", + "COc1cc(Cl)c(C)cc1NC(=O)Cn1c(=O)n(CCc2ccccc2)c(=O)c2nccnc21", + "Cc1cc(=O)oc2cc(OC(C)C(=O)NC(Cc3c[nH]c4ccc(O)cc34)C(=O)O)ccc12", + "CO[C@@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)c2ccsc12)C(=O)O", + "O=C(CCc1nc2ncccc2[nH]1)N(Cc1ccccc1)CC(O)c1ccccc1", + "Cc1[nH]nc2c1C(c1cc(CO)cc(-c3ccccc3)c1)(C(C)C)C(C#N)=C(N)O2", + "Cc1[nH]nc2c1[C@@](c1cc(CO)cc(-c3ccccc3)c1)(C(C)C)C(C#N)=C(N)O2", + "CCOc1ccc(Nc2nc3ccccc3nc2Nc2ccc(OCC)cc2)cc1", + "Cc1ccc(-n2[nH]c3c(cnc4ccc(C(=O)NC5CCCCC5)cc43)c2=O)cc1", + "Cc1ccc(CNC(=O)CCc2nnc3c4cc(-c5ccc(C)c(C)c5)nn4ccn23)o1", + "O=C(CCCNC(=O)c1cnccn1)NC(Cc1ccccc1)c1nc2ccccc2[nH]1", + "COc1ccc(-c2cc3nc4c(c(=O)n3[nH]2)CN(C(=O)c2n[nH]c3c2CCCC3)CC4)cc1", + "COc1ccc(S(=O)(=O)Nc2ccccc2CN(C)C/C=C/c2ccc(Cl)cc2)cc1", + "COc1ccccc1CCNC(=O)C1CCCc2sc(NC(=O)c3ccccc3)nc21", + "Cc1cc(C)c2[nH]c3c(c(=O)c2c1)CN(CC(=O)Nc1ccc2c(c1)OCCO2)CC3", + "COCCNC(=O)c1ccc2c(=O)n(CC(C)C)c(SCC(=O)c3ccc(F)cc3)nc2c1", + "CCCCN(Cc1ccccc1)C(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1", + "CCCCC1(COC(=O)CCC(=O)O)C(=O)N(c2ccccc2)N(c2ccccc2)C1=O", + "O=c1c2cc(O)ccc2oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)c(O)c12", + "CON(C)Cc1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O", + "CCOc1ccc(C2(CNC(=O)NC3CCc4c(O)cccc43)CCOCC2)cc1", + "COC(=O)C(Cc1ccccc1)NC(=O)CCNC(=O)c1ccc(C(C)(C)C)cc1", + "COC(=O)C(CC(C)C)NC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C)cc1", + "COC(=O)CCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1", + "O=C(NS(=O)(=O)N1CCC1)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F", + "CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC(C(=O)NCC(=O)O)CC1", + "CC(C)(C)NC1=Nc2ccccc2CNC12CCN(C(=O)c1n[nH]c3c1CCCC3)C2", + "CCC(CC)C(=O)N1CCC(NC(=O)N2CCN(CC(=O)Nc3ccccc3Cl)CC2)CC1", + "CC(CCOC(=O)CCC(=O)O)CCC1(C)C(C)CCC2(C)C1CC(O)C(O)C2(C)O", + "O=c1c2cc([N+](=O)[O-])ccc2oc2cc(NS(=O)(=O)c3ccc(-c4ccccc4)cc3)cc(O)c12", + "O=c1cc(-c2ccc([N+](=O)[O-])cc2)nc2c(-c3ccc(Cl)cc3)c(Cc3ccccc3)[nH]n12", + "COc1ncc(-c2ccc3nccc(-c4ccnnc4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F", + "O=C1CCc2c(Oc3ccc4c(c3)[C@@H]3[C@H](O4)[C@H]3c3nc4ccc(C(F)(F)F)cc4[nH]3)ccnc2N1", + "Cc1cn(C(=O)c2c(-c3c(Cl)cc(Cl)cc3Cl)noc2C(C)(C)F)c2cccc(/C=C/C(=O)O)c12", + "N#Cc1c(N)nc(SCc2csc(-c3ccc(Cl)cc3)n2)c(C#N)c1-c1ccc(OCCO)cc1", + "C/C(=N\\NC(=O)C(NC(=O)c1ccccc1)c1n[nH]c(=O)c2ccccc12)c1cccc(Br)c1", + "O=C(Cn1nc(-c2cccc3ccccc23)ccc1=O)N[C@@H](Cc1ccccc1)C(=O)O", + "O=C(Cn1nc(-c2ccc3ccccc3c2)ccc1=O)N[C@@H](Cc1ccccc1)C(=O)O", + "O=C1c2[nH]nc(-c3ccccc3O)c2C(c2cccc(Oc3ccccc3)c2)N1CCO", + "Nc1ccc(C(=O)Nc2cccc(-c3nc(N4CCOCC4)c4oc5ncccc5c4n3)c2)cn1", + "CC1Cc2ccccc2N1S(=O)(=O)c1ccc(F)c(C(=O)Nc2ccc3c(c2)CCC(=O)N3)c1", + "O=C(O)c1ccc(CN(CC2CC2)C(=O)c2ccc(Oc3ccccc3F)cc2)cc1", + "C[C@@](Cc1ccccc1F)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O", + "COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)ccc3O[C@@H]2CO)ccc1O", + "COc1cc(C2Oc3ccc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)cc3OC2CO)ccc1O", + "COc1cc([C@@H]2Oc3c(O)cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)cc3[C@H]2CO)ccc1O", + "COc1cc(C2Oc3cc(C4Oc5cc(O)cc(O)c5C(=O)C4O)ccc3OC2CO)ccc1O", + "COc1cc(C2C3C=C(C4Oc5cc(O)cc(O)c5C(=O)C4O)C4C2COC4(O)C3=O)ccc1O", + "COc1cc([C@H]2Oc3ccc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)cc3O[C@@H]2CO)ccc1O", + "COc1cc([C@@H]2Oc3ccc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)cc3O[C@H]2CO)ccc1O", + "COc1cc([C@@H]2[C@H]3CO[C@@]4(O)C(=O)[C@@H]2C=C([C@H]2Oc5cc(O)cc(O)c5C(=O)[C@@H]2O)[C@@H]34)ccc1O", + "COc1cc([C@@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)ccc3O[C@H]2CO)ccc1O", + "COc1ccc(CCn2c(=O)c3ncccc3n(CC(=O)Nc3ccc(F)cc3)c2=O)cc1OC", + "CN1CCN(c2ccc3nc(-c4ccc5nc(-c6ccc(O)c(I)c6)[nH]c5c4)[nH]c3c2)CC1", + "O=C(O)C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1", + "CN1CCC(Nc2nc(Nc3ccc(Oc4ccccc4)cc3)c3c(=O)[nH]cc(Br)c3n2)CC1", + "COc1ccc(Cl)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(NC(=O)C(C)(C)N)c2)c1", + "Cc1cc(N2CCOCC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12", + "CCOc1ccc(C(C)=O)cc1Cc1c(O)nc(SCc2cc(C(C)=O)ccc2OC)[nH]c1=O", + "COc1cc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2c2cc(C)on2)ccc1OCCC(C)C", + "Cc1c(C(=O)Nc2ccc(CN)cc2)ncnc1N1CCC(C#N)(c2ccccc2)CC1", + "CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1", + "Cc1nc2ccccc2cc1C(=O)NC1CC2(CCN(C)CC2)Oc2ccccc21", + "CC(C)CC(C(=O)N1CCc2[nH]c3ccccc3c2C1)N1Cc2ccccc2C1=O", + "CC(=O)Nc1ccc(CC(=O)N2CCCC(c3nc(-c4ccc(NC(C)=O)cc4)no3)C2)cc1", + "CO/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(/C=C\\c3scnc3C)CS[C@H]12)c1csc(N)n1", + "COc1cc2c(=O)c3c(O)c([C@@H]4O[C@H](CO[C@@H]5OC[C@](O)(CO)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)c(O)cc3oc2cc1O", + "COc1cc2c(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@](O)(CO)[C@H]4O)c(O)cc3oc2cc1O", + "CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OCOC(=O)[C@@H]1N2C(=O)CC2S(=O)(=O)C1(C)C", + "CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OCOC(=O)[C@@H]1N2C(=O)C[C@H]2S(=O)(=O)C1(C)C", + "Cc1cccc(C(=O)NCCc2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)n2C)c1", + "COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C/C(=O)O)C1CC(=O)OCCc1ccc(O)c(O)c1", + "O=C(CCc1ccccc1)N1CCCC2(C1)Nc1cccnc1N=C2NC1CCCC1", + "Cc1cccc(CCNC(=S)Nc2ccc3nc(N4CCN(C)CC4)cc(C)c3c2)c1", + "C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)NCC(=O)O)CC[C@@]1(C)c1cccc(O)c1", + "CC1CN(CC(Cc2ccccc2)C(=O)NCC(=O)O)CC[C@]1(C)c1cccc(O)c1", + "COC(=O)CCCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1", + "CC(C)(C)CC(C)(C)c1ccc(OCC(=O)NNC(=O)C2COc3ccccc3O2)cc1", + "COc1cccc(OCC(=O)Nc2ccc3c(c2)N(CCC(C)C)C(=O)C(C)(C)CO3)c1", + "CC(C)CCCCCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O", + "Cn1nc(C(F)(F)F)cc1-c1ccc(OCc2ccc(Cl)cc2)c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1O", + "Cc1cc(C(=O)Nc2cc(Nc3ccc4c(/C=C/c5ccccn5)n[nH]c4c3)ccc2F)n(C)n1", + "COc1ccc(C2CC(c3c(O)cc(C)oc3=O)=Nc3c(C(=O)Nc4ccccc4)cnn32)cc1", + "O=C1c2[nH]nc(-c3ccccc3O)c2C(c2cccc(Oc3ccccc3)c2)N1CCCO", + "CC(C)[C@H](NC(=O)c1cc(-c2cccnc2)nc2ccccc12)c1nc2ccccc2[nH]1", + "CCc1ccc(NC(=O)C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C(=O)O)cc1", + "NS(=O)(=O)c1ccc(-n2nc(CCCNC(=O)Nc3ccc(C(F)(F)F)cc3)cc2-c2ccccc2)cc1", + "O=C1Cc2cc(S(=O)(=O)NCCC(c3ccccc3)c3ccccc3)cc3c2N1CCC3", + "COC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(NS(=O)(=O)O)cc1)c1csc(-c2cccs2)n1", + "CC(=O)c1cccc(NC(=O)Cn2nc(-c3cc(C)ccc3C)c3c(c2=O)CCCC3)c1", + "COc1ccc(N2CC(NC(=O)NC(c3ccccc3)c3ccccc3)CC2=O)cc1OC", + "CCn1c2ccccc2c2cc(/C=N/NC(=O)C(NC(=O)Cc3cccs3)C(C)C)ccc21", + "O=c1c(OC2OC(CO)C(O)C(O)C2O[C@H]2OC[C@](O)(CO)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12", + "C=C[C@H]1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)[C@H]3C[C@H]21", + "C=C[C@H]1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)C3CC21", + "C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]21", + "COc1ccc2c(c1)cc(C(=O)N[C@H](C(=O)NCCc1c[nH]c3ccccc13)C(C)C)n2C", + "CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCOCC2)cc1", + "CNC(=O)COc1cc2cc(Nc3nc(N4CCC(C(=O)N(C)C)CC4)ncc3Cl)cc(OC)c2n(C)c1=O", + "COc1cc(C2OCC3C(c4ccc(OC5OC(CO)C(O)C(O)C5O)c(OC)c4)OCC23)ccc1O", + "CCCCCC[C@H](O)[C@H]1C2=C(C[C@H]([C@@H](O)C3CC=CC(=O)O3)CC3=C(C(=O)OC3=O)[C@H]1O)C(O)OC2=O", + "COc1cc([C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)ccc1O", + "COc1cc(/C=C/C(=O)O[C@H]2C[C@@H]3C(C(=O)O)=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@H]2C)ccc1O", + "COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(C)C(OC(=O)/C=C/c3ccc(O)cc3)C(O)C12", + "OC[C@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3O)c2)[C@H](O)[C@@H](O)[C@@H]1O", + "COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(COC(=O)/C=C/c3ccc(O)cc3)C(O)C(O)C12", + "COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@](C)(O)[C@@H](OC(=O)/C=C/c3ccc(O)cc3)C[C@]12O", + "OCC1OC(Oc2cc(O)cc(/C=C/c3ccc(OC4OC(CO)C(O)C(O)C4O)cc3O)c2)C(O)C(O)C1O", + "CCC(C)C(C(=O)Nc1cccc(OCCN2CCOCC2)c1)N1Cc2ccccc2C1=O", + "Cc1c(OCC(=O)N[C@@H](CC(C)C)C(=O)NCCCC(=O)O)ccc2c3c(c(=O)oc12)CCCC3", + "CO[C@@H]1[C@H](OC(=O)/C=C/C=C/C=C/C=C/C(=O)O)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C", + "Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1", + "C/C(=C\\C(=O)OCCCCCCCCC(=O)O)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O", + "CC(O)C(CCCCCCCCCCCCCCCCC(=O)O)OC1OC(CO)C(O)C(O)C1O", + "COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2c(-c3ccccc3)c(-c3ccccc3)n[nH]c2=O)c1", + "COc1ccc(S(=O)(=O)Nc2cc(-c3c(O)ccc4ccccc34)c(O)c3ccccc23)cc1", + "COc1ccc(CCN2C(=O)c3[nH]nc(-c4ccccc4O)c3C2c2ccccc2F)cc1OC", + "Cc1cc(O)cc(C)c1C=C1C(=O)N(Cc2ccccc2)C(=O)N(Cc2ccccc2)C1=O", + "CC(=O)N1CC(C(=O)N2c3ccccc3CCC2C(=O)Nc2ccccc2)Oc2ccccc21", + "COc1cccc(C(=O)Nc2cccc(OC(=O)C3CC(=O)N(c4cc(C)cc(C)c4)C3)c2)c1", + "N#Cc1nc(Cc2cccc3ccccc23)oc1NCC(c1ccccc1)N1CCOCC1", + "COCCn1cc(C(=O)NC(Cc2ccccc2)c2nc3ccccc3[nH]2)c2ccccc21", + "COCCn1cc(CC(=O)NC(c2ccccc2)c2nc3ccccc3[nH]2)c2ccccc21", + "O=C(O)c1ccc2cc(-c3ccc(O)c(C45CC6CC(CC(C6)C4)C5)c3)ccc2c1", + "COC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(OC)cc(O)cc3O[C@@]2(c2ccc(OC)cc2)[C@@H]1c1ccccc1", + "COc1ccc([C@@]23Oc4cc(OC)cc(OC)c4[C@]2(O)[C@H](O)[C@H](C(=O)O)[C@H]3c2ccccc2)cc1", + "COc1cc2c(cc1OC)C(c1ccc(F)cc1)N(C(=O)N[C@@H](Cc1ccccc1)C(=O)O)CC2", + "O=C(NCc1ccccc1)C(C1CCNCC1)n1c(-c2ccccc2)nc2ccccc21", + "C=CS(=O)(=O)Nc1ccccc1-c1ccc(C(=O)N2CCC(O)(Cn3cnc4c(cnn4C)c3=O)CC2)cc1", + "COc1cc(/C=C/C(=O)O[C@@H]2[C@H](O)C[C@@](O)(C(=O)O)C[C@H]2OC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O", + "O=C(CCCCCCC(=O)N/N=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1)NO", + "COCCN1C(=O)c2ccccc2C(C(=O)NCCc2c[nH]c3ccccc23)C12CCCC2", + "COC(=O)[C@@H](O)[C@H]1[C@@]2(C)CC3(O)[C@@H](C(=O)[C@H]2O)[C@]24O[C@]25CC(=O)O[C@@H](c2ccoc2)[C@]5(C)CCC4[C@]13C", + "Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(C#N)CC2)C(C)(C)C)cc1", + "COc1cc2c(c(OC)c1CC=C(C)C)C[C@H](c1ccc(O)c(CC=C(C)C)c1O)CO2", + "CCS(=O)(=O)N1CCC(C(C)n2c(C)c(C(=O)NCc3c(OC)cc(C)[nH]c3=O)c3ccccc32)CC1", + "CCC[C@@H](N(NC(=O)c1cccc(OC)c1CC)C(=O)c1cc(C)cc(C)c1)C(C)(C)C", + "Cc1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2F)cc1Nc1ccc2c(c1)NC(=O)/C2=C\\c1ccc[nH]1", + "O=C(O)c1ccnc(N2CC(O)(c3ccc(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)cc3Cl)C2)c1", + "CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(/C=C/c2cccc(C(=O)O)c2)c(Cl)c1", + "Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1", + "Cc1cnc(Cl)nc1-c1ccc(N(Cc2ccc(CNC(=O)C(F)F)cc2)C(=O)c2ccc(O)cc2O)cc1", + "CC(C)(C)c1nc(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)c3ccccc23)c2c(N)nccn12", + "CN1C(=O)c2ccccc2C(C(=O)NCCc2c[nH]c3ccccc23)C1c1ccc2c(c1)OCO2", + "CC1(C)C(=O)N([C@H]2CCc3c(O)cccc32)c2nc(Nc3cccc(CN4CCCC4)c3)ncc21", + "COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)ccc1O", + "COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)ccc1O", + "COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)ccc1O", + "COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2OC2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)ccc1O", + "COc1c(Nc2ncc(Cl)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n2)ccc2c1CC[C@@H](N1CCOCC1)CC2", + "Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1", + "CC(=O)N(O)CCCC1NC(=O)CNC(=O)C(CO)NC(=O)CNC(=O)C(CCCN(O)C(C)=O)NC(=O)C(CCCN(O)C(C)=O)NC1=O", + "CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)NCCS(=O)(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12", + "O=C(O)c1cc(F)c2nc(N3[C@@H]4CC[C@H]3CC(OCc3c(-c5ccccc5OC(F)(F)F)noc3C3CC3)C4)sc2c1", + "CONC(=O)Nc1ccc(-c2sc3c(c2CN(C)C)c(=O)n(-c2ccc(OC)nn2)c(=O)n3Cc2c(F)cccc2F)cc1", + "C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)c2c(O)cc(O)cc2-c2cccc(O)c2)OC=C2C(=O)OCC[C@]21O", + "Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1", + "CC(C)(N)CC(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)C1=O", + "Cc1cccc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3ccc(-c4nc(NC5CCOCC5)ncc4Cl)cc3C2=O)c1", + "COc1ccc(S(=O)(=O)N[C@@H](CNc2nc(C)nc(N3CCC(c4ccc5c(n4)NCCC5)CC3)c2C)C(=O)O)cc1", + "COc1cc(C(=O)OCC2(O)COC(OCC3OC(Oc4c(OC)cc(CO)cc4OC)C(O)C(O)C3O)C2O)cc(OC)c1O", + "C=C1C(OC2OC(CO)C(O)C(O)C2O)CC2C(C)(C)C(O)CCC2(C)C1CC/C(C)=C\\COC(=O)CC(=O)O", + "CC(=O)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]43C)C12", + "CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc4ncccc4c3)c(F)c2)ccn1", + "O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2ccc(/C=C/C(=O)c3ccc(O)cc3O)cc2)[C@H](O)[C@@H](O)[C@@H]1O", + "CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C", + "CC1C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3O)C12", + "C[C@@]12C[C@@]3(O)O[C@@H](O1)[C@]1(COC(=O)c4ccc(O)cc4)[C@H]3C[C@@]12O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@H]1O", + "C[C@@]12C[C@@]3(O)O[C@@H](O1)[C@]1(COC(=O)c4ccccc4)[C@H]3C[C@@]12O[C@@H]1O[C@H](COC(=O)c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O", + "COc1c(NC(=O)C(=O)c2ccc(OCCN3CCOCC3)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O", + "CC(=O)O[C@@H]1C[C@H](O)[C@@]23COC(O)[C@]1(C)[C@@H]2C[C@@H](O)[C@@]1(C)[C@@H]2C(=O)C[C@@H](c4ccoc4)[C@]2(C)[C@@H](OC(C)=O)C(=O)[C@@H]13", + "CC(=O)O[C@H]1CC[C@@]2(C)C(CC[C@@H](C)[C@]23Cc2c(O)cc4c(c2O3)CN([C@@H](CCC(=O)O)C(=O)O)C4=O)C1(C)C", + "CC1(C)CC[C@]2(C(=O)O)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(C=O)[C@@H]5CC[C@]43C)[C@@H]2C1", + "C=C(C)C1CC[C@]2(C(=O)O)CC[C@]3(C(=O)O)[C@H](CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]43C)C12", + "CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)C(=O)C[C@H](O)[C@@](C)(CO)C5CC[C@]43C)[C@@H]2C1", + "C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(CCC4[C@]5(C)C(CC[C@]43C)C(C)(C)[C@@H](O)[C@@H]5C(=O)O)C12", + "CC1(CO)CC(O)[C@]2(C(=O)O)CCC34CC3(C=CC3[C@]5(C)C(CC[C@]34C)C(C)(CO)[C@@H](O)[C@H](O)[C@@H]5O)C2C1", + "COc1ccc(C2Oc3cc(O)cc(O)c3C(=O)C2c2c(O)cc3c(c2O)CC(O)C(c2ccc(O)cc2)O3)cc1", + "COc1ccc(C2Nc3cccc(O)c3C(=O)N2Cc2ccccc2)cc1COc1ccc(NC(C)=O)cc1", + "CC(=O)NC(C(=O)NC(C(=O)NC(CC(C)C)C(O)CC(=O)NC(C)C(=O)NC(CC(C)CO)C(O)CC(=O)O)C(C)C)C(C)C", + "CCOc1ccc(-n2c([C@@H](C)N(Cc3cccnc3)C(=O)Cc3ccc(F)c(C(F)(F)F)c3)nc3ncccc3c2=O)cc1", + "NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1", + "COc1ccc2c(c1)C=C1Cn3c-2c(C2CCCCC2)c2ccc(cc23)C(=O)NS(=O)(=O)N(C)CCOCCN(C)C1=O", + "CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]c(Br)c(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12", + "CCCOc1cc(OCCCCN(C)C)cc(Oc2cc3c(cc2NS(=O)(=O)c2ccc(OC)c(OC)c2)n(C)c(=O)n3C)c1", + "CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O", + "O=C1CCC(N2C(=O)c3cccc(OCCCCCOc4ccc(CC(=O)Nc5cc(C6CCC6)[nH]n5)cc4)c3C2=O)C(=O)N1", + "Cc1c(NC(=O)c2cc3c(s2)CCCC3)cccc1-c1cn(C)c(=O)c(Nc2ccc([C@@H]3C(=O)N(C)CCN3C)cc2)n1", + "Cc1c(NC(=O)c2cc3c(s2)CCCC3)cccc1-c1cn(C)c(=O)c(Nc2ccc([C@H]3C(=O)N(C)CCN3C)cc2)n1", + "COc1ccc(-c2oc3c(CC=C(C)C)c(O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1", + "CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C(=O)NCc1cccc(C(=O)N2CCC(CN)CC2)c1", + "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)[C@H](CC(=O)O)NC(=O)CC[C@H](N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", + "C=C(CC[C@@H](C(=O)O)[C@H]1[C@H](O)C[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]1CC3)C(C)C", + "Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cn(C)c(=O)c(Nc2ccc(C(=O)N3CCOCC3)cc2)n1", + "COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C\\COC(=O)/C=C/c2ccccc2)C1CC(=O)OCCc1ccc(O)cc1", + "CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1", + "O=C(O)c1ccc(OCCCc2ccc(OCCCCOC3CCCCC3)cc2)c(C(=O)N[C@H]2CCC[C@H](C(=O)O)C2)c1", + "CC(C)Oc1ccc(C(=O)Cn2ccnc2)cc1-n1c(CN2CCN(C(=O)COc3ccc(Cl)cc3)CC2)nc2ccccc2c1=O", + "COc1ccc(/C=C/C(=O)OC[C@H]2O[C@@H](OC(CCc3ccc(O)c(O)c3)CC(=O)CCc3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)cc1OC", + "CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)C2C1O", + "CC1CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C(=O)O)C5CCC43C)C2C1(C)O", + "CC1(C)CC[C@]2(C(=O)O)CC[C@]3(CO)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@@H]2C1", + "CCCCC(C)C(OC(=O)CC(CC(=O)O)C(=O)O)C(CC(C)CCCCCCC(O)CC(O)C(C)NC(C)=O)OC(=O)CC(CC(=O)O)C(=O)O", + "CC(O)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)O)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C", + "CCN(Cc1cccc(S(=O)(=O)[O-])c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)O)c3)C=C2)c2ccccc2S(=O)(=O)O)cc1", + "CC(=O)OC1C(OCCc2ccc(O)c(O)c2)OC(COC2OC(C)C(O)C(O)C2O)C(OC(=O)/C=C/c2ccc(O)c(O)c2)C1OC1OC(C)C(O)C(O)C1O", + "Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCNC(=O)COc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)c1nnc(C)n1-2", + "CC(O)(CC(=O)NCC(=O)O)CC(=O)OC1C(O)CC2(C)C3=C(CCC2C1(C)C)C1(C)CCC(C(CO)CCC(O)C(C)(C)O)C1(C)C(O)C3", + "C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](OC(=O)/C=C/c2ccc(O)cc2)[C@H]1OC(=O)/C=C/c1ccc(O)cc1", + "Cc1c(-c2c(-c3ccc(F)o3)sc3ncnc(O[C@H](Cc4ccccc4OCc4ccnn4CC(F)(F)F)C(=O)O)c23)ccc(OCCN2CCN(C)CC2)c1Cl", + "C[C@@H]1OC1P(=O)(O)O", + "C[C@@H]1O[C@@H]1P(=O)(O)O", + "COc1cc(NC(=O)CCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)c(Cl)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12", + "COc1cnc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OC[C@@H]5Cc6ccccc6N5C(C)=O)ccc43)cc2)nc1", + "COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C", + "CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1", + "O=C(O)c1cc(O)c2c(c1)[C@H]([C@H]1c3cc(C(=O)O)cc(O)c3C(=O)c3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cccc31)c1cccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1C2=O", + "C=CC(C)(O)CC/C=C(\\C)C(=O)O[C@@H]1[C@@H](O)[C@H](OC(C)(C=C)CC/C=C(\\C)C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@H]1OC(=O)/C(C)=C/CCC(C)(O)C=C", + "C[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)[C@@H]2[C@]1(C)O", + "CC1(C)CCC2(C(=O)OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C(=O)O)C5CCC43C)C2C1O", + "CC1CCC2(C(=O)OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C(=O)O)C5CCC43C)C2C1(C)O", + "CC1(C)CC[C@]2(C(=O)OC3OC(CO)C(O)C(O)C3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](OC6OC(C(=O)O)C(O)C(O)C6O)C(CO)(CO)C5CC[C@]43C)[C@@H]2C1", + "OC[C@H]1O[C@@](CO)(OC[C@@]2(OC[C@@]3(OC[C@@]4(OC[C@@]5(OC[C@@]6(O[C@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)O[C@H](CO)[C@@H](O)[C@@H]6O)O[C@H](CO)[C@@H](O)[C@@H]5O)O[C@H](CO)[C@@H](O)[C@@H]4O)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O", + "CC(=O)O[C@@]12CO[C@@H]1C[C@@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C", + "Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(CC(=O)NCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1", + "Cc1nn(C)c(COc2ccc(N3CCN(S(=O)(=O)N(C)C)CC3)cc2)c1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(=O)O)n(CCN3CCOCC3)c12", + "C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O", + "CC1(C)CC[C@]2(C(=O)O)[C@H](O)C[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1", + "CO[C@H]1CC[C@@H](O[C@H]2C[C@H]([C@]3(C)CC[C@]4(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)/C=C(\\C)C(=O)[C@H](C)C[C@H](C)C(=O)O)O4)O3)O[C@]3(O[C@@H]([C@H]4O[C@@](O)(CO)[C@H](C)C[C@@H]4C)C[C@@H]3C)[C@@H]2C)O[C@@H]1C", + "O=c1cc(Cl)[nH]nc1Cl", + "O=C(O)c1[nH]ncc1F", + "O=c1[nH]cc(F)c(=O)[nH]1", + "O=C1CC(=O)NC(S)=N1", + "O=C(O)C(O)C(O)C(=O)O", + "COc1cc(C)c(C(=O)NC2C(C)OC(OC3CCC(C)C4C3C=C(C)C3C(C)=CCCC(C)=CC5(C)C=C(C(=O)O)C(C)CC56OC(=O)/C(=C(\\O)C34C)C6=O)C(O)C2(C)O)c(O)c1", + "CC1OC(OC2C(OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)CC[C@H](OC7OC(C(=O)O)C(O)C(O)C7O)C(C)(C)C6CC[C@@]5(C)[C@]3(C)CC4O)OC(CO)C2O)C(O)C(O)C1OC1OCC(O)C(O)C1O", + "CC1(C)CC[C@@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(C1)C1=CCC3[C@@]4(C)CC[C@@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H](O[C@@H]6OC[C@](O)(CO)[C@H]6O)[C@H]5O)C(C)(C)C4CC[C@@]3(C)[C@]1(C)C[C@H]2O", + "C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)O", + "C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(CO)C6[C@H](O)C[C@@]5(C)[C@]3(C)CC4)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H]1O", + "NC(N)=NOCC[C@H](N)C(=O)O", + "Cn1nnc(C(=O)O)c1C(F)(F)F", + "CC(=O)Nc1ncc([N+](=O)[O-])s1", + "Nc1nc(S)c2[nH]cnc2n1", + "CC(=O)N[C@H](CS)C(=O)O", + "C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)CSSC[C@@H](C(=O)N[C@H](CO)[C@@H](C)O)NC1=O", + "O=C(O)C1CCS(=O)(=O)CC1", + "O=C(O)C1CCCS(=O)(=O)C1", + "CCCCC(O)C(=O)O", + "CC(C)C[C@H](O)C(=O)O", + "CC(C)C[C@@H](O)C(=O)O", + "NCCCCCC(O)(P(=O)(O)O)P(=O)(O)O", + "Oc1c(O)c(Cl)c(Cl)c(Cl)c1Cl", + "Oc1c(Br)cc(Br)cc1Br", + "O=C(O)c1ccc(C(F)(F)F)s1", + "O=S(=O)(O)c1cc(Cl)cc(Cl)c1O", + "O=C(O)c1c[nH]c(C(F)(F)F)c1", + "O=C(O)c1ccc(C(F)(F)F)[nH]1", + "O=c1[nH]c(=O)c2nccnc2[nH]1", + "O=C1C=C(O)C(=O)C=C1O", + "CS(=O)(=O)c1ncc(Cl)c(C(=O)O)n1", + "O=C(O)C1CSc2cnnn2C1", + "O=C(O)CC1CCC(=O)N1", + "CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C", + "CC(=O)N[C@@H](CCC(N)=O)C(=O)O", + "O=C(O)c1cc2c(Cl)ncnc2s1", + "O=C(O)Cc1cc(C(F)(F)F)co1", + "Cc1cc(C(=O)O)c(C(F)(F)F)o1", + "COc1cc[nH]c(=O)c1C#N", + "CCc1sc(C(=O)O)cc1Br", + "Cc1c(Cl)c(C(F)F)nn1CC(=O)O", + "NS(=O)(=O)c1ccc(C(=O)O)cc1", + "Cc1noc(Cl)c1CCC(=O)O", + "O=C(O)c1cn([C@@H]2COC[C@@H]2F)nn1", + "CCn1nc(C)c(C(=O)O)c1C(F)F", + "Cc1cc(C(F)F)nn1C(C)C(=O)O", + "Cc1nn(C(F)F)c(C)c1CC(=O)O", + "Cn1cc(OC2(C(=O)O)CC2)cn1", + "OCCc1ccc(O)c(O)c1", + "Cc1oc(=O)c(C)c(O)c1C", + "C/C=C/C1=CC(=O)[C@H](O)[C@H]1O", + "OCCc1ccc(O)cc1O", + "COC(C)c1nc(C)c(C(=O)O)s1", + "O=C(O)C1CC12CCS(=O)(=O)CC2", + "O=C(O)C12CCC(C1)S(=O)(=O)CC2", + "COC(=O)CC(O)(CC(=O)O)C(=O)OC", + "CC(=O)N1CCC(C)(C(=O)O)C1", + "CC(=O)NC1(C(=O)O)CCCC1", + "CC(C)C1(C(=O)O)CNC(=O)C1", + "CC1(CCC(=O)O)CCC(=O)N1", + "O=C(O)CNC(=O)C1CCCC1", + "CC(NC(=O)C1CCC1)C(=O)O", + "CCN1C(=O)CCC1CC(=O)O", + "CC(=O)NC(C)(C(=O)O)C1CC1", + "O=C(O)CC1CCCCC(=O)N1", + "CC(C)N1CC(C(=O)O)CC1=O", + "CN1CC(C)(C(=O)O)CCC1=O", + "CC(=O)N1CCCCC1C(=O)O", + "CCC(=O)N1CCC(C(=O)O)C1", + "C[C@]12CCCN1S(=O)(=O)[C@H](C(=O)O)C2", + "CC(=O)NCCCCCC(=O)O", + "CC(=O)NC(CC(C)C)C(=O)O", + "CC(=O)N[C@@H](CC(C)C)C(=O)O", + "CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O", + "CC(=O)N[C@@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O", + "CC(=O)N[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)CO", + "O=C(O)c1nsc2c(Cl)cccc12", + "O=C(O)c1csc2ncc(Cl)cc12", + "O=C(O)C(F)(F)c1cccc(Cl)c1", + "O=C(O)c1cc(Cl)ccc1OC(F)F", + "O=C(O)c1cccc(C(F)(F)F)c1", + "O=C(O)c1ccc(C(F)(F)F)cc1", + "O=C(O)c1ccccc1C(F)(F)F", + "O=C(O)c1ccc(C(F)F)cc1F", + "O=C(O)Cc1ccc(F)c(F)c1", + "NS(=O)(=O)c1cc2c(cc1Cl)NC(C(Cl)Cl)NS2(=O)=O", + "Nc1cc(C(Cl)=C(Cl)Cl)c(S(N)(=O)=O)cc1S(N)(=O)=O", + "CNc1ccc(F)cc1C(=O)O", + "O=C(O)CCc1cncc(F)c1", + "O=C(O)CNc1cccc(F)c1", + "Cc1onc(N)c1S(=O)(=O)NC(=O)C1CC1(Cl)Cl", + "CC(C)Oc1cc(C(=O)O)sc1Cl", + "Cc1nn(CCO)c(C(F)(F)F)c1C(=O)O", + "O=C(O)[C@H]1/C(=C/CO)O[C@@H]2CC(=O)N21", + "CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1", + "O=C(O)c1cn(CC(=O)N2CCCC2)nn1", + "Cc1cc(OS(=O)(=O)O)c(C)c(O)c1C", + "NCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O", + "NS(=O)(=O)c1cnc(NC2CCCC(O)C2)s1", + "NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)O", + "CC(C)(C)C(=O)NCCCC(=O)O", + "O=C1Cc2cc(C(=O)O)c(Cl)cc2N1", + "Cn1ncc2ccc(F)c(C(=O)O)c21", + "COC(C(=O)O)c1cc(F)cc(F)c1", + "CC(Oc1ccc(F)c(F)c1)C(=O)O", + "O=C(O)Cn1nc(C(F)(F)F)c2c1CCOC2", + "CC(O)(Cn1cc(C(F)(F)F)ccc1=O)C(=O)O", + "CN(CC(=O)O)S(=O)(=O)c1ccc(C(F)(F)F)cc1", + "CC1=NN(c2ccccc2)C(=O)C1", + "CNC(=O)c1cc2ccccc2[nH]1", + "Nc1nc(=O)c2nc(Br)n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1", + "O=S(=O)(Nc1cc(O)c(Cl)cc1Cl)N1CCOCC1", + "OC[C@H]1O[C@@H](n2cnc3c(=S)nc[nH]c32)[C@H](O)[C@@H]1O", + "CCCOC(=O)c1ccc(O)cc1", + "CC(=O)c1ccc(O)c(CCO)c1", + "CCc1cc(O)c(C)c(O)c1C=O", + "O=C(O)C1(c2cccs2)CCOCC1", + "CC(C)(C)C(=O)NS(=O)(=O)c1ccc(Br)cn1", + "C[C@@]1(F)[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O", + "C[C@@]1(F)[C@@H](n2ccc(=O)[nH]c2=O)O[C@H](CO)[C@@H]1O", + "CS(=O)(=O)Nc1nnc(NC(=O)C2CCCC(F)(F)C2)s1", + "CCc1cn2c(n1)CC(C(=O)O)CC2", + "O=C(O)c1cc(C2CCCCC2)[nH]n1", + "Cc1cn2c(n1)C(C)CC(C(=O)O)C2", + "CC(C)Cn1c(=O)n(C)c(=O)c2[nH]cnc21", + "Cc1nnc(NC(=O)N(C)Cc2cnn(C)c2)s1", + "CC1=C(CCCCC(=O)O)COC1=O", + "Cn1cc(S(=O)(=O)N(CC(=O)O)CC2CC2)cn1", + "CCC1(C(=O)O)CCN(S(=O)(=O)c2cnc[nH]2)C1", + "NC(=O)C1CCN(C(=O)CSc2nnc(N)s2)CC1", + "CC(C)(C)Cc1cn[nH]c1CC(=O)O", + "O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21", + "O=C(O)c1cnn(-c2ncccc2Cl)c1C(F)F", + "O=C1NC(=S)S/C1=C/c1ccccc1[N+](=O)[O-]", + "O=C(O)C1=Cc2cc(Cl)ccc2OC1", + "O=C(O)c1cc2c(OC(F)F)cccc2[nH]1", + "O=C(O)C1CC(c2cc(F)ccc2F)=NO1", + "Cc1c(C(=O)O)oc2c(F)cccc12", + "O=C(O)Cc1coc2cc(F)ccc12", + "COC(=O)c1c[nH]c2cc(Br)ccc12", + "COC(=O)c1c[nH]c2ccc(Br)cc12", + "O=C(O)C1CC(c2cccc(Br)c2)=NO1", + "O=C(O)CNC(=O)c1ccccc1C(F)(F)F", + "C[C@H](NC(=O)c1ccc(F)c(F)c1F)C(=O)O", + "CC(=O)Nc1cc(C(=O)O)cc(C(F)(F)F)c1", + "Cc1nn(CC(=O)O)c2nc(C(F)F)ccc12", + "O=C(O)CCc1nc2c(F)cccc2[nH]1", + "CC1SC(N/N=C/c2cccc(Br)c2)=NC1=O", + "C/C(=N\\NC1=NC(=O)CS1)c1ccc(Br)cc1", + "O=C(O)C1CC(=O)N(c2ccccc2Br)C1", + "Cc1n[nH]c(SCC(=O)Nc2ccc(Cl)cn2)nc1=O", + "CN(CC(=O)O)C(=O)c1cccc(C(F)(F)F)c1", + "Cn1nc(-c2ccccc2)cc1C(=O)O", + "O=C(O)Cn1cncc1-c1ccccc1", + "O=C(O)Cc1cnn(-c2ccccc2)c1", + "Cc1ccccc1-c1cc(C(=O)O)[nH]n1", + "Cc1ccc(-n2ccnc2)c(C(=O)O)c1", + "N#Cc1ccccc1N1CC(C(=O)O)C1", + "Cc1cc(-n2ccnc2)ccc1C(=O)O", + "O=C(O)c1ccc2nc(C3CC3)cn2c1", + "O=C(O)c1cc(Cc2ccccc2)[nH]n1", + "O=C(O)Cn1ccc(-c2ccccc2)n1", + "Cc1nnc2ccc(C(=O)O)cc2c1C", + "Cc1c(-c2ccccc2)n[nH]c1C(=O)O", + "Cc1ccn(-c2ccccc2C(=O)O)n1", + "Cc1ccn(-c2cccc(C(=O)O)c2)n1", + "COc1cccc2c(C)c(C(=O)O)oc12", + "Cc1cc(O)cc2c(=O)oc(CO)cc12", + "N[C@@H](Cc1c[nH]c2cc(Br)ccc12)C(=O)O", + "Cc1cc(S(=O)(=O)Nc2nccs2)c(C)cc1Br", + "CCSc1nc(=O)c(-c2cc(Br)ccc2N)n[nH]1", + "C/C(=N\\NC(=O)c1cc(C)[nH]n1)c1ccc(Br)s1", + "O=C(O)C1CC(O)(c2cccc(Cl)c2)C1", + "O=C(O)C1CCCN1c1ncnc2sccc12", + "O=C(Nc1ccc(Cl)c(Cl)c1)NC1CCS(=O)(=O)C1", + "O=C(NS(=O)(=O)N1CCCC1)c1ccc(F)c(Cl)c1", + "NCCNS(=O)(=O)c1ccc(Cl)c2ccncc12", + "O=C(Nc1ccc(C(F)(F)F)nc1)N1CCS(=O)(=O)CC1", + "Cc1nc(C(=O)NC2CCS(=O)(=O)C2)cc(C(F)(F)F)n1", + "Cc1cc2c(cc1C)C(C(=O)O)CO2", + "O=C(O)C1(O)CCc2ccccc2C1", + "CCOC(=O)/C=C/c1ccc(O)cc1", + "O=C(O)c1ccc(S(=O)(=O)C2CCC2)cc1", + "O=C(NCC(=O)N1CCOCC1)c1csc(Br)c1", + "O=C(CC1CCS(=O)(=O)C1)Nc1ccc(Br)cn1", + "O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1/C=C/Br", + "O=C1CCC[C@H](C(=O)Nc2cnn(CC(F)(F)F)c2)N1", + "NC(=O)C1CCCN(C(=O)c2cc(C(F)(F)F)[nH]n2)C1", + "CC(C)(NC(=O)c1ccc(C(=O)O)cn1)C(N)=O", + "Cn1c(=O)[nH]cc(C(=O)N2CCCC2C(=O)O)c1=O", + "N[C@@H](CCC(=O)Nc1ccc([N+](=O)[O-])cc1)C(=O)O", + "CSc1nnc(NC(=O)CSc2nc(C)cc(C)n2)s1", + "CCCCn1nnc(NC(=S)NC(=O)c2cccs2)n1", + "CC(C)CC(=O)c1c(O)cc(O)cc1O", + "Cc1c(O)c2c(oc1=O)C(C)(O)C(C)OC2", + "CCCC[C@@H](O)[C@@H]1OC(=O)C(C)=C1C(=O)O", + "CC(C)(C)OC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O", + "CCOCCCNC(=S)NNC(=O)c1nn(C)cc1Cl", + "CC(C)CC1COCCN1C(=O)Nc1cnns1", + "CC(C)(C)OC(=O)N1C[C@@H](CO)O[C@@H](C(=O)O)C1", + "O=C(Nc1cnc(Cl)nc1)c1ccc(F)c(F)c1", + "O=C(O)c1cnc2ccccc2c1C(F)(F)F", + "O=C(O)c1cncc2c(C(F)(F)F)cccc12", + "O=c1ccc2c(O)c3ccoc3cc2o1", + "O=C(O)c1cnn(-c2ccccc2)c1C(F)(F)F", + "CC(=O)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1", + "O=C(O)C1(c2cc(F)cc(C(F)(F)F)c2)CC1", + "O=C(Nc1[nH]c(=O)ncc1I)c1ccccc1", + "O=C(O)CSc1nnc(-c2ccc3c(c2)OCO3)o1", + "O=C(O)c1ccc(-c2ccc(O)cc2)s1", + "O=C(O)c1ccoc1S(=O)(=O)c1ccccc1", + "O=C(O)c1cc2nc(C3CC3)cc(C(F)F)n2n1", + "Cn1cncc1-c1cc(F)ccc1C(=O)O", + "Cn1cc(-c2ccc(F)c(C(=O)O)c2)cn1", + "Cc1nn(-c2cccc(F)c2)cc1C(=O)O", + "CCOC(=O)c1c[nH]c2c(I)cccc2c1=O", + "O=C(O)c1cccc(Nc2ccncc2)c1", + "Nc1c(C(=O)O)ccnc1-c1ccccc1", + "Cc1csc(NC(=O)CSc2nnc(-c3ccco3)o2)n1", + "O=C(O)c1ccc(-n2nnnc2SC2CCOC2=O)cc1", + "COc1ccccc1/C=N/NC(=O)c1[nH]ncc1Br", + "O=C(NC1CN(c2cnccn2)C1)c1ccc(Br)o1", + "Clc1ccc(SCCNc2ccc3nnnn3n2)cc1", + "O=C(O)C1CCN(C(=O)c2ccc(C(F)(F)F)cn2)C1", + "COc1nonc1NC(=O)CSc1nc2ccccc2[nH]1", + "COc1ccc(NC(=O)CSc2nnc(C)o2)cc1Cl", + "Cc1cc(Cl)ccc1S(=O)(=O)Nc1cnn(CC(=O)O)c1", + "CC(C(=O)Nc1cnn(C)c1)n1nc(C(F)(F)F)ccc1=O", + "Cc1cc(NC(=O)C(C)n2nc(C(F)(F)F)ccc2=O)n[nH]1", + "CC1=NCCc2c1[nH]c1cc(O)ccc21", + "COc1ccc(CNC(=O)Nc2ncc([N+](=O)[O-])s2)cc1", + "C/C=C/c1cc(O)c(C(=O)C(=O)CC)c(=O)o1", + "FC(F)(F)c1ccnc(NC[C@H]2CC[C@@H](c3ncn[nH]3)O2)n1", + "Cc1c(CNC(=O)c2ccc(C(=O)O)o2)cnn1C", + "O=C1CCC(NC(=O)c2conc2C2CC2)C(=O)N1", + "O=C(O)C1CC2CCC1N2C(=O)c1ccsc1", + "O=C(NC1(C(=O)O)CC1)c1cc2c(s1)CCC2", + "O=C(O)C1CSC(Cc2ccccc2)C(=O)N1", + "CC(C)[C@@H](C(=O)O)n1sc2ccccc2c1=O", + "CC(=O)N[C@@H](CC(=O)O)c1ccc2c(c1)OCO2", + "Cc1oc(C)c(S(=O)(=O)NCc2ccsc2)c1C(=O)O", + "Cc1nc(N2CCC[C@@H](C(=O)O)C2)cc(C(F)(F)F)n1", + "Cc1cc(S(=O)(=O)NCc2nncn2C)ccc1C(=O)O", + "COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1", + "COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC", + "Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)NCC1CCCO1", + "CNS(=O)(=O)CCn1cc(-c2ccc(OC)cc2Cl)nn1", + "CCC(C)(CNS(=O)(=O)c1ccc(F)cc1F)C(=O)O", + "Cc1ccsc1S(=O)(=O)NC(=O)C(F)(F)C1CCOCC1", + "CC(=O)Nc1ccc(S(=O)(=O)NCCn2cncn2)cc1", + "CC(C)(C)OC(=O)N1CCC(=O)C(C(=O)C(F)(F)F)C1", + "CCCN(CC(=O)O)S(=O)(=O)c1ccc(OC)c(F)c1", + "O=C(CC1CC1)NS(=O)(=O)N1CCc2sccc2C1", + "CNC(=O)C1CCCN1S(=O)(=O)c1c(C)csc1C(=O)O", + "CCCNC(=O)C1CCCN(c2nc(C(F)(F)F)ns2)C1", + "COc1cnc(NC(=O)NCC2CC=CCC2)s1", + "Cc1cnc(C(C)NC(=O)[C@H]2CCCC(=O)N2)s1", + "CC(=O)Nc1cc(C2CC2)nn1C1CCS(=O)(=O)C1", + "C[C@@H]1CC=CC[C@H]1C(=O)NS(=O)(=O)c1ccnn1C", + "O=C(O)c1cc(CCNC(=O)C2CCSCC2)[nH]n1", + "CCOC(=O)c1sc(NC(=O)NCC2CC2)nc1C", + "CC(C)c1ccc(C(=O)N=C(N)N)cc1S(C)(=O)=O", + "NS(=O)(=O)c1ccc(NC(=S)NCC2CCCO2)cc1", + "CC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1ccc(N)nc1=O", + "CCC(C)(C)N=C(NC#N)Nc1cccnc1", + "CCOC(=O)[C@@](C)(N)Cc1ccc(O)c(O)c1", + "CCCCNS(=O)(=O)c1ccc(Br)c(OCC)c1", + "CC(C)n1cc(S(=O)(=O)NC2CCC(F)(F)CC2)cn1", + "CS(=O)(=O)C1(CNC(=O)C2CCCC(F)(F)C2)CC1", + "CCn1cc(S(=O)(=O)N2CCOC(CC(=O)O)C2)nc1C", + "O=C(O)C1CCCN1C(=O)NC1CCCCC1", + "O=C(O)C1CCCN(C(=O)NC2CCCC2)C1", + "C[C@@H](O)CNS(=O)(=O)c1ccc(C(C)(C)C)nc1", + "CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1", + "CN=S(=O)(c1ccc(NS(=O)(=O)CCOC)cc1)N(C)C", + "CC1(C)O[C@@H]2[C@@H](CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1", + "CN(C(=O)OC(C)(C)C)C(CC(C)(C)F)C(=O)O", + "O=C1C=CC(=O)C(c2cc(Cl)ccc2Cl)=C1", + "O=C(O)c1ccnc(Oc2ccc(F)cc2F)c1", + "O=S(=O)(c1cccc(C(F)(F)F)c1)c1ccc(O)cn1", + "Nc1nccc(-c2c[nH]c3ccc(Br)cc23)n1", + "Cc1nn(-c2ccccc2Cl)c(C(F)F)c1C(=O)O", + "Cc1nn(-c2cccc(Cl)c2)c(C(F)F)c1C(=O)O", + "O=S(=O)(Nc1cccn2ncnc12)c1ccccc1Cl", + "O=S(=O)(Nc1cccn2ncnc12)c1ccc(Cl)cc1", + "O=C(O)c1cccc(NC(=O)c2ccco2)c1", + "O=C(Nc1ccccc1C(=O)O)c1ccco1", + "C=CCN1C(=O)c2ccc(C(=O)O)cc2C1=O", + "O=C(O)CSc1cccnc1Sc1ccc(Cl)cc1", + "O=c1cc(O)cc(/C=C/c2ccc(O)c(O)c2)o1", + "O=C(c1cccc(O)c1)c1c(O)cc(O)cc1O", + "O=C(c1ccc(O)cc1)c1c(O)cc(O)cc1O", + "S=C(NCc1ccncc1)Nc1ccc(Cl)cc1Cl", + "SC(=NCc1cccnc1)Nc1ccc(Cl)c(Cl)c1", + "Cn1c(Nc2ccc(Cl)c(C(F)(F)F)c2)cc(=O)n(C)c1=O", + "O=c1cc(CSCc2cccc(C(F)(F)F)c2)[nH]c(=O)[nH]1", + "Cn1ncc2c(=O)n(CC(=O)Nc3cccc(F)c3)nnc21", + "Cc1ncsc1-c1nc2ccccc2n1CC(=O)O", + "CN1C(C(=O)Nc2ccccn2)=C(O)c2sccc2S1(=O)=O", + "O=C(NCc1ccccn1)Nc1nnc(-c2ccco2)o1", + "Cc1cccc(C(=O)O)c1NC(=O)c1ccco1", + "Cc1ccc(C(=O)O)cc1NC(=O)c1ccco1", + "COc1ccccc1-n1cc(C(=O)O)ccc1=O", + "O=C(NC1(C(=O)O)CC1)c1cc2ccccc2o1", + "COc1ccccc1-c1ccc(C(=O)O)c(=O)[nH]1", + "O=C(O)c1cc(S(=O)(=O)N2CCc3ccccc32)cs1", + "O=C(O)c1cc(S(=O)(=O)N2Cc3ccccc3C2)cs1", + "Cc1cc(Br)ccc1NS(=O)(=O)c1ccccc1", + "O=C(NCC(O)c1ccoc1)c1ccccc1Br", + "O=C(CCCOc1ccc(Cl)cc1Cl)Nc1nccs1", + "Cc1cc(C)cc(NS(=O)(=O)c2cnc(Cl)c(Cl)c2)c1", + "COc1c(S(=O)(=O)NCc2cccnc2)ccc(Cl)c1Cl", + "C=C(CC)C(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl", + "Cc1ccc(NC(=O)Cn2nc(C(F)(F)F)n(C)c2=O)cc1Cl", + "Cc1nnc(N2CC(NC(=O)c3cc(F)cc(Cl)c3)C2)s1", + "COc1ccc(Cl)cc1-c1cc(=O)[nH]c(=S)n1CC(N)=O", + "O=C(CSCc1cc(=O)[nH]c(=O)[nH]1)Nc1ccc(Cl)cc1", + "C/C(=N\\NC1=NC(=O)C(CC(=O)O)S1)c1ccc(Cl)cc1", + "N#Cc1cccc(CN2C(=O)CCC2C(=O)O)c1", + "Cc1cc(C(=O)NCC(=O)O)nc2ccccc12", + "Cc1cc(NC(=O)COc2ccc(Cl)cc2Cl)n(C)n1", + "Cc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1N", + "CCc1c(C(=O)N/N=C/c2ccc(Cl)s2)csc1C", + "O=C(CN1CCN(c2ccc(F)cc2)C1=O)NCC(F)(F)F", + "CO/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1csc(N)n1", + "CCCNS(=O)(=O)Nc1ncnc(Cl)c1-c1ccc(Br)cc1", + "Cc1cnn(C)c1S(=O)(=O)NC(C)c1cc(F)c(Cl)cc1Cl", + "Cc1n[nH]c(C)c1S(=O)(=O)N1CCOc2ccc(Cl)cc21", + "O=S(=O)(NC[C@H](O)Cc1ccccc1)c1ccc(Cl)s1", + "CN(Cc1ncnn1CC(F)F)S(=O)(=O)c1ccc(C(=O)O)cc1", + "O=C(O)C1CN(Cc2ccccc2)CC1C(F)(F)F", + "O=C(c1cn[nH]n1)N1CCN(c2ccc(F)cc2)CC1", + "CC1=NNC(=O)C(CC(=O)Nc2ccc(I)cc2)C1", + "Cc1sc(-c2ccco2)nc1C(=O)N(C)C(C)C(=O)O", + "COc1ccc(O)c(C(=O)N2CCn3cnnc3C2)c1", + "NC(=O)CCC(Nc1ncnc2ccccc12)C(=O)O", + "O=S(=O)(c1cccc(C(F)F)c1)N1CCN(c2ncn[nH]2)CC1", + "Cc1scc(C(=O)NS(=O)(=O)c2cnc3n2CCC3)c1C", + "CS(=O)(=O)CCNC(=O)Nc1cc(-c2ccccc2)ns1", + "Cc1c(S(=O)(=O)N2CCc3sccc3C2C(=O)O)cnn1C", + "CCS(=O)(=O)c1nnc(NC(=O)Cc2ccc(OC)cc2)s1", + "O=C(O)[C@H]1CCCN1C(=O)C1SCCc2sccc21", + "O=C(NCC1CCN(CC(F)(F)F)C1)Nc1cncc(Cl)c1", + "COc1ccc(NS(=O)(=O)c2cn(C(C)C)cn2)cc1Cl", + "CCC(C(=O)O)N(C)C(=O)c1ccc(C)cc1Cl", + "CC(C)(C)C(=O)NCc1ccc(Cl)c(C(=O)O)c1", + "CC(C)CC(NC(=O)c1ccccc1Cl)C(=O)O", + "CC(C)CC(NC(=O)c1ccc(Cl)cc1)C(=O)O", + "CCOc1cc(C(=S)N2CCOCC2)cc(Cl)c1O", + "Cc1cc(Cl)ccc1S(=O)(=O)NCC1(C(=O)O)CCC1", + "O=C(O)CC1CCCCN1S(=O)(=O)c1ccc(Cl)cc1", + "COc1ccc(S(=O)(=O)NC(=O)C2CCC(F)(F)CC2)cn1", + "Cn1c(=O)c2[nH]c(CN3CCC(O)(C(F)(F)F)C3)nc2n(C)c1=O", + "Cc1cc(F)ccc1C(=O)NCC(C)(C)C(=O)O", + "CCC(C)N(CC(=O)O)C(=O)c1ccc(F)cc1", + "CCC1CN(C(=O)c2ccc(O)cc2F)CCO1", + "CC(C)[C@H](NC(=O)Nc1ccccc1C(=O)O)C(=O)O", + "CCc1cccc(C)c1NC(=O)CSc1nnc(N)s1", + "CCOc1cc(CNc2ncn[nH]2)cc(Br)c1OCC", + "O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1", + "CN1CCN(C(C(=O)O)c2cccc(Cl)c2)CC1", + "Cc1csc(C(=O)NCC2(O)CCC(F)(F)CC2)c1", + "CCn1cc(S(=O)(=O)NC(CC(=O)O)c2ccsc2)nc1C", + "CCC(CC)(CNC(=O)c1nc2ncccn2n1)C(=O)O", + "Cc1nc2ccc(NC(=O)N3C[C@@H](O)C[C@H]3CO)cn2n1", + "Cc1noc(C)c1NC(=O)Cn1nc2n(c1=O)CCCC2", + "C[C@H]1[C@H](NC(=O)/C(=N\\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O", + "COc1ccc(S(=O)(=O)NC(C)(C)CC(=O)O)cc1C(N)=O", + "COc1cncc(S(=O)(=O)NCC2(C(=O)O)CCOCC2)c1", + "COC(C)(C(=O)O)C(=O)NCc1ccccc1NS(C)(=O)=O", + "Cc1cc(S(N)(=O)=O)sc1C(=O)NCCCn1ccnc1C", + "C=C(C(=O)O)C(CCCCCCOC(=O)C(=O)O)C(=O)O", + "Cc1nn(C)c(C(=O)NNC(=S)NC2CCCCC2)c1Cl", + "Cc1[nH]ccc1C(=O)N1CCCC(S(C)(=O)=O)CC1", + "CC(C)[C@H](N)C(=O)OCCOCn1cnc2c(=O)nc(N)[nH]c21", + "CC1CCC(=O)CC(SCC(O)C(=O)O)CCC(=O)O1", + "C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)O", + "CSCC(C)(O)CNc1ccc(S(=O)(=O)NCC2CC2)nn1", + "CC(CN(C)C(=O)C1CCCC1(C)C)c1nn[nH]n1", + "N[C@](CCCCB(O)O)(CCN1CCCCC1)C(=O)O", + "COc1ccc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1F", + "O=C(Nc1cc(Cl)cc(Cl)c1)Nc1cc(Cl)cc(Cl)c1", + "O=C(Nc1nc2c(Cl)cccc2s1)c1ccc[nH]c1=O", + "O=c1c2c(O)cc(O)cc2oc2c(O)ccc(O)c12", + "O=c1c2cc(O)c(O)cc2oc2cc(O)cc(O)c12", + "O=C(O)c1cc(-c2ccccc2)cc(Br)c1O", + "O=C(Nc1ccc(F)cc1)Nc1ccc(Cl)c([N+](=O)[O-])c1", + "CNc1ncc(-c2nnnn2-c2ccc(F)cc2)c(C(F)(F)F)n1", + "NC(=O)Cn1cnc2c(-c3ccc(F)cc3)nsc2c1=O", + "O=C(NCc1ccc(-c2ccsc2)o1)c1ccc(Cl)s1", + "O=C(O)c1ccccc1Nc1cc(Cl)ccc1C(=O)O", + "Cc1oncc1-c1nn2c(Cc3ccccc3F)nnc2s1", + "Cc1cc(C(=O)Nc2ccc3oc(C(=O)O)cc3c2)on1", + "O=C(CSc1ccccn1)N/N=C/c1ccc(Cl)c(Cl)c1", + "Cc1ccnc(NC(=S)NC(=O)c2cc(I)ccc2Cl)c1", + "FC(F)[C@@H]1Oc2ccccc2C[C@H]1c1nc(-c2ncn[nH]2)no1", + "FC(F)(F)c1cccc(CNc2cc(-n3cncn3)ncn2)c1", + "NC(=O)c1ccccc1NS(=O)(=O)c1ccc(C(=O)O)cc1F", + "O=C(CSc1ccc2ccccc2c1)Nc1nncs1", + "COc1ccc(-c2nnc3sc(-c4cnoc4C)nn23)cc1", + "O=C(CSc1nnc(-c2cccnc2)o1)Nc1ccccn1", + "O=C1CCC(c2noc(-c3cc(Br)cc4[nH]c(=O)[nH]c34)n2)CN1", + "O=C(NC1CN(c2cnccn2)C1)c1cc(F)cc(Cl)c1", + "Cc1cccc(S(=O)(=O)Nc2ccc(C(=O)O)c(F)c2)c1", + "CC(C)c1nc2c([nH]1)C(=O)C(=O)c1ccccc1-2", + "O=C(O)CCc1nccc2c1[nH]c1ccccc12", + "Cc1cc(=O)oc2c(C)c(OCc3n[nH]c(=S)o3)ccc12", + "CCOC(=O)c1sc(NC(=O)c2ccco2)c(C#N)c1C", + "Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1", + "COc1ccc(C(=O)CSc2ncnc3nc[nH]c23)cc1", + "O=c1[nH]c2ccccc2c(=O)n1CCSc1ncccn1", + "O=S(=O)(Nc1ccccn1)c1ccc(-n2cccn2)cc1", + "Cc1cc(=O)nc(SCC(=O)Nc2ccccc2C#N)[nH]1", + "N#Cc1cccc(NC(=O)OCCSc2ncccn2)c1", + "Cc1oc(C(=O)O)cc1S(=O)(=O)Nc1ccccc1-n1ccnn1", + "Cc1ccc2[nH]c(N)nc(=O)c2c1Sc1ccncc1", + "O=c1c2sc(Nc3ccccc3)nc2nc2n1CCCS2", + "CCn1ncn2cc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2c1=O", + "CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(Cl)c1", + "O=C(Nc1ccccc1C(F)(F)F)N1CCn2cncc2C1", + "O=C(Nc1ccccc1C(F)(F)F)N1CCc2nc[nH]c2C1", + "CC(C(=O)NCc1ccncc1)n1nc(C(F)(F)F)ccc1=O", + "Cc1nc2c(NS(=O)(=O)c3ccc(F)c(C)c3)cccn2n1", + "Cc1cc(NC(=O)CN(C)c2nc3c(F)cccc3s2)no1", + "Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1", + "O=S(=O)(c1ccc(O)cc1O)N1Cc2cc(O)cc(O)c2C1", + "COC(=O)c1sccc1NC(=O)C1C2C=CC(O2)C1C(=O)O", + "COc1cc(Cl)ccc1C(=O)N1CCc2nc[nH]c2C1", + "O=C(NCC1CC1)c1cc(-c2ccn[nH]2)ccc1F", + "CN1CCc2nc(NC(=O)c3cccc(F)c3)sc2C1", + "O=C(NO)c1cnc(NC2(c3ccccc3)CC2)nc1", + "O=C(O)CC[C@H](NC(=O)Cn1nnc2ccccc2c1=O)C(=O)O", + "CCOC(=O)C1C2NC(=S)N[C@]1(C)Oc1ccc(Br)cc12", + "Cn1cc(Cl)cc1C(=O)Nc1ccc(CCO)cc1", + "Cc1noc(C)c1CNC(=O)Cc1cccc(Cl)c1", + "CC1(C)C(C(F)(F)F)CCN1C(=O)c1ccnc(C(=O)O)c1", + "Cc1ccc(C(F)(F)F)cc1NC(=O)N1CCC(C(=O)O)C1", + "O=C(O)CC1C(=O)NCCN1Cc1ccccc1C(F)(F)F", + "O=C(O)CC1C(=O)NCCN1Cc1cccc(C(F)(F)F)c1", + "COCCNC(=O)c1nnn2c1c(=O)[nH]c1cc(C)ccc12", + "COC(=O)C1=C(C)Nc2nnnn2C1c1cccc(OC)c1", + "O=C1CCC(C(=O)O)N(C(=O)OCc2ccccc2)C1", + "O=C(NCCC(=O)N1CCOCC1)c1c(F)ccc(O)c1F", + "O=C(CC(C(=O)O)N1CCOCC1)Nc1ccc(F)cc1F", + "O=C(NOCc1cccnc1)C1CCCc2cn[nH]c21", + "COc1ccc(C2CCN(C(=O)c3cn[nH]n3)C2)cc1", + "O=C(NC(Cc1ccccc1)c1n[nH]c(=O)[nH]1)C1CC1", + "O=C(c1ccc[nH]c1=O)N1CCCC(c2ccn[nH]2)C1", + "CNC(=O)c1ccc(C)c(NC(=O)c2ccnn2C)c1", + "CC(C(=O)N1CCCc2cccc(O)c21)n1cncn1", + "CC(=O)NC1CCN(C(=O)c2ccc3nc[nH]c3c2)C1", + "Cn1cc(CN2Cc3ccccc3CC2C(=O)O)nn1", + "O=C(NCCc1n[nH]c(=O)[nH]1)[C@@H]1C[C@H]1c1ccccc1", + "Cn1c(=O)[nH]c2c(C(=O)N3CCC4(CC3)OCCO4)snc2c1=O", + "NS(=O)(=O)c1ccc(N2CCCC(OCC(F)(F)F)C2)c(C(=O)O)c1", + "CNC(=O)C1CCS(=O)(=O)C12CN(C(=O)c1n[nH]c(C(F)(F)F)c1C)C2", + "Cn1ccnc1S(=O)(=O)C1CCN(C(=O)c2ccsc2)CC1", + "CC(C)(C)n1nc2c(c1NC(=O)c1cccs1)CS(=O)(=O)C2", + "NCC(=O)N1C[C@H](NC(=O)c2ccccc2)C[C@H]1C(=O)O", + "CCC(=O)NC(C)C(=O)Nc1cccc(-c2n[nH]c(=O)[nH]2)c1", + "COc1nn(C)cc1C(=O)NCC(=O)NCc1cccnc1", + "CS(=O)(=O)c1ccc(CNC(=O)C2(C(=O)O)CC=CCC2)s1", + "CC(C)(C)OC(=O)N[C@@H](C(=O)O)c1ccc2c(c1)OCO2", + "Cc1cc(C(F)(F)F)ccc1S(=O)(=O)NC1CCCOCC1", + "Cc1ccc(S(=O)(=O)Nc2cc(C(C)C)on2)c(C)c1", + "O=C(NS(=O)(=O)Cc1cccnc1)C1CCC2CC2C1", + "CC1CC1C(=O)Nc1ccc(C(=O)N=S(C)(C)=O)cc1", + "CCCCSc1nc2sc(C(=O)OCC)c(C)c2c(=O)[nH]1", + "Cc1cc(NC2CN(c3nnc(C)s3)C2)nc(C2CC2)n1", + "CN1CCN(C)C(CNC(=O)c2c(O)cc(Cl)cc2Cl)C1", + "C[C@H](O)CN1CCN(C(=O)Nc2cc(F)cc(Cl)c2)CC1", + "CC(=O)OC(C)(C)C(=O)Nc1ccc2c(c1)N(C)S(=O)(=O)N2C", + "Cc1cc(=O)[nH]c(N[C@@H]2CC(Cn3cccn3)C[C@H]2O)n1", + "CC(C)(O)C(C)(C)NC(=O)c1ccc(-n2cncn2)nc1", + "COCCN1CCN(c2nccc3c(=O)[nH]cnc23)CC1", + "Cc1cc(C(=O)NCC2(C(=O)O)CCOCC2)c(C)o1", + "COc1ccccc1[C@H](NC(=O)OC(C)(C)C)C(=O)O", + "COc1ccccc1[C@@H](NC(=O)OC(C)(C)C)C(=O)O", + "CC(C)(C)OC(=O)N[C@H](CC(=O)O)c1cccc(O)c1", + "O=C(NCCCCc1ccc(Cl)s1)C(O)C1(O)CCC1", + "O=S(=O)(NCC(O)C1CCCCC1)c1ccccc1Cl", + "CC1(C)CC(NC(=O)Cn2ccc(C(F)(F)F)n2)C(C)(C)O1", + "Cc1noc(C(F)(F)F)c1C(=O)NCC(C)(C)N1CCOCC1", + "NCCC1CCN(C(=O)Nc2cccc(F)c2)CC1", + "CCCCNC(=S)Nc1sc2c(c1C(=O)OC)CCC2", + "CC(C)c1cc(C(=O)NC2(C)CCOC2)cc(=O)[nH]1", + "O=C(CCCCCCC(=O)Nc1ccccc1)NO", + "CC(C)[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O", + "COc1cc(/C=C/C(=O)NCCCCN)ccc1O", + "CC(C)Cc1cc(-c2nn3c(C(C)(C)C)nnc3s2)n[nH]1", + "CC(C)Cc1cc(-c2nn3c(CC(C)C)nnc3s2)n[nH]1", + "CC(C)c1cc(C(=O)NNC(=S)NCC2CCCO2)cs1", + "CCc1c(C(=O)NNC(=S)NCC2CCCO2)csc1C", + "O=C(O)C1C2CCC(C2)N1C(=O)NC1CCCCC1", + "C[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)O", + "C=C1C(=O)OC(CCCCCCCC)C1C(=O)O", + "C=C1C(=O)O[C@H](CCCCCCCC)[C@H]1C(=O)O", + "CC(C)[C@H]1CCC(CO)=C[C@@H]1/C=C(\\CO)C(=O)O", + "CN1CCN(CCNC(=O)c2cc(Cl)c[nH]2)CC1(C)C", + "Cn1c(N2CC[C@@H](NS(=O)(=O)N3CCCC3)C2)cc(=O)n(C)c1=O", + "CCC(C(=O)O)N(C)C(=O)CC1CC2CCC1C2", + "O=C(O)C1CCC(NC(=O)C2CCCCCC2)C1", + "CC1(C)C(C(=O)N2CCC(C(=O)O)CC2)C1(C)C", + "NCCCC[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CN)C(=O)O", + "CCn1nc(C)c(NC(=O)N2CCCN(S(C)(=O)=O)CC2)c1C", + "CN1CCN(S(=O)(=O)N[C@@H]2CC(Cn3cccn3)C[C@H]2O)CC1", + "Cn1nncc1S(=O)(=O)N1CCCC(CNC(=O)C(C)(C)C)C1", + "CCCCCCCC(=O)C(C)NC(=O)CCC(=O)O", + "C[C@@H](NC(=O)OC(C)(C)C)C1CCC(C(=O)O)CC1", + "CC(C)(C)OC(=O)NC(CC1CCCCC1)C(=O)O", + "CC(C)(C)OC(=O)N[C@H](CC(=O)O)C1CCCCC1", + "CC(C)(C)OC(=O)N[C@H](CC1CCCCC1)C(=O)O", + "CC(C)(NS(C)(=O)=O)C(=O)N1CCC2(CCCC2)CC1", + "CC1(C)CCN(S(=O)(=O)N2CCOC(C)(C)C2)C(C(=O)O)C1", + "CCCS(=O)(=O)N1CCN(C(=O)CC(C)(C)CC(=O)O)CC1", + "O=C(c1cc(Cl)c(O)c(Cl)c1)N1CS(=O)(=O)c2ccccc21", + "Cc1cncc(C(=O)Nc2nc(-c3ccc(F)cc3F)cs2)n1", + "CC(Cc1nc2c(cnn2-c2ccccc2Cl)c(=O)[nH]1)C(F)(F)F", + "C[C@H](Cc1nc2c(cnn2-c2ccccc2Cl)c(=O)[nH]1)C(F)(F)F", + "C[C@@H](Cc1nc2c(cnn2-c2ccccc2Cl)c(=O)[nH]1)C(F)(F)F", + "O=C(Nc1cnc(-c2ccc(Cl)s2)nc1)N1CC2CC2(C(F)(F)F)C1", + "O=C(CSc1ccc(Cl)cc1)Nc1ccc2c(c1)OCO2", + "Cc1ccc(Cl)c2c1NC(=O)C2(O)CC(=O)c1ccco1", + "O=C(O)c1cc(NCc2ccc3c(c2)OCO3)ccc1Cl", + "Fc1cc(F)cc(NC(=S)NCc2ccc3c(c2)OCO3)c1", + "Cc1sc(NC(=O)COc2ccc(F)cc2F)c(C#N)c1C", + "O=S(=O)(Nc1ccc(Cn2cncn2)cc1)c1cc(F)cc(F)c1", + "N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O", + "O=C1c2c(O)cc(O)cc2O[C@H](c2ccc(O)c(O)c2)[C@H]1O", + "COc1cc2oc3c(c(=O)c2c(C(=O)O)c1O)COC(C)=C3", + "COc1ccc(O)c2c(=O)c3c(O)cc(O)c(OC)c3oc12", + "O=C1c2c(O)cc(O)cc2O[C@H](c2c(O)cccc2O)[C@H]1O", + "O=C1c2ccc(O)cc2O[C@H](c2cc(O)c(O)c(O)c2)[C@H]1O", + "N#CC1(CC(=O)Nc2ccn(-c3ccccc3Cl)n2)CC1", + "CC(NC(=O)c1ccc(Cl)cc1)c1nnc2ccccn12", + "O=C(Cc1c[nH]c2ncccc12)NCc1cc(Cl)ccn1", + "Cn1nnc2cc(CNC(=O)c3cccc(Cl)c3)ccc21", + "O=C(Cn1ccn2nccc2c1=O)NCc1ccc(Cl)cc1", + "O=C(Nc1ccc(Cl)cn1)C(Cc1ccccc1)n1cnnn1", + "CN(CC(=O)Nc1cccnc1)c1nc2c(F)cccc2s1", + "O=C(NCc1cc2ccccc2[nH]1)c1cc[nH]c(=O)c1", + "COC(=O)Nc1nc2ccc([S+]([O-])c3ccccc3)cc2[nH]1", + "COc1ccccc1C(=O)Nc1nnc(Cc2cccs2)o1", + "O=C(CCCN1C(=O)c2ccccc2C1=O)Nc1nccs1", + "CCOC(=O)c1sc2nc(-c3ccncc3)[nH]c(=O)c2c1C", + "CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O", + "c1ccc(-c2csc(CCNc3ccc4nnnn4n3)n2)cc1", + "CCOC(=O)Cc1csc(NC(=S)NC(=O)c2ccccc2Br)n1", + "COc1ccc(CNc2cc(-c3ccco3)[nH]n2)cc1Cl", + "Cc1ccccc1C(=O)NNC(=O)Nc1ccc(Cl)cc1", + "O=C(Cc1ccccc1)NNC(=O)Nc1cccc(Cl)c1", + "O=C(Cc1ccccc1Cl)NNC(=O)Nc1ccccc1", + "COc1ccc(S(=O)(=O)NC(=O)Cc2ccc(Cl)cc2)cc1", + "O=C(O)C1CCCN1S(=O)(=O)c1cccc2cccc(Cl)c12", + "Cc1ccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)O)c2)cc1C", + "O=C(CNS(=O)(=O)c1ccc(Cl)cc1)OCc1ccccc1", + "O=C(Cc1ccc(F)cc1F)NC1CN(c2cnccn2)C1", + "O=C(Nc1cnc(N2CCCC2)nc1)c1cc(F)cc(F)c1", + "Cc1cccc(NS(=O)(=O)c2cccs2)c1NS(=O)(=O)c1cccs1", + "Cc1nc(-c2cnc(-c3ccc(Br)cc3F)[nH]2)n(C(C)C)n1", + "Cc1cc(C)c(/C=N/NC(=O)c2ccc(Br)o2)c(C)c1", + "CC(C)(Oc1ccc(Br)cc1)C(=O)Nc1cccnc1", + "COc1cn(C)c(C(=O)NCc2ccc(Cl)cc2)cc1=O", + "COc1ccc(NC(=O)COc2ccc(Cl)cc2C)cn1", + "O=C(Nc1ccccc1Cl)N1CCC(c2cc(=O)[nH]c(=O)[nH]2)C1", + "CNc1nc(C)c(-c2nc(Nc3cccc(S(N)(=O)=O)c3)ncc2F)s1", + "Cn1c(=O)c2c(ncn2CCC(=O)Nc2ccncc2F)n(C)c1=O", + "CC1(C)CC(c2nc(-c3ncn[nH]3)no2)c2ccccc2O1", + "O=C(c1cc2c(=O)nc[nH]c2cn1)N1CCN(C2CC2)C(=O)C1", + "CC(C)c1ccc2c(c1)c(O)c(C(=O)c1nn[nH]n1)c(=O)n2C", + "CCCCn1c(=O)c(C(=O)c2nn[nH]n2)c(O)c2ccccc21", + "CCOC(=O)c1ccc(-c2ccc(CNc3nn[nH]n3)o2)cc1", + "CCn1nnc2c(=O)n(CC(=O)c3ccc(OC)cc3)cnc21", + "Cc1nc2c(c(=O)[nH]1)CN(c1ncnc3sc(C)c(C)c13)C2", + "Cc1nc(-c2cccc(NC(=O)c3sc(C)nc3C)c2)n[nH]1", + "Cc1cccc(C)c1NC(=O)CSc1ncnc2nc[nH]c12", + "O=C(Cc1ccsc1)NCCn1ccc(-c2cnccn2)n1", + "Cc1cc(CNC(=O)c2cc(-c3cccs3)nn2C)ncn1", + "C/C(=N\\NC(=O)CCn1nnc2ccccc21)c1cccs1", + "Cc1cc(NCc2cn(-c3cccs3)nn2)n2nc(C)cc2n1", + "CC(C)Cc1cc(-c2nnc3sc(-c4ccncc4)nn23)n[nH]1", + "CN1CCC(NC(=O)Nc2cnn(-c3ccccc3Br)c2)C1=O", + "CCOc1cccc(S(=O)(=O)NC(=O)C(C)n2ccc(C(F)(F)F)n2)c1", + "O=C(Nc1ncc(Cc2cccc(F)c2)s1)N1CCOCC1", + "O=C(NCC1CCCO1)c1c[nH]c2ccccc2c1=O", + "O=C(O)c1cn(CC(=O)N2CCCC2)c2ccccc12", + "O=C(O)CC1CCCN1C(=O)c1ccc2cc[nH]c2c1", + "Cc1ccc(C(=O)O)cc1NC(=O)C1(C#N)CCCC1", + "CC(=O)c1ccc2cc(NC[C@H](N)C(=O)O)ccc2c1", + "O=c1[nH]c2ccc(S(=O)(=O)N3CCN(c4cccnn4)CC3)cc2[nH]1", + "O=C(Cn1nnc(-c2ccccc2)n1)NC1CCc2ncnn2C1", + "COc1cc(O)c2c(c1)C1=CC(O)C(O)CC1(C)OC2=O", + "COc1cc(O)c2c(c1)C1=C[C@H](O)[C@@H](O)C[C@]1(C)OC2=O", + "CC(=O)c1cc(C)c(O)c(CC2=C(O)C(C)OC2=O)c1O", + "O=C(NCCC(O)c1ccco1)NCc1ccc(Cl)cc1", + "CC(CN1CCCC1=O)NC(=O)c1ccc(OC(F)(F)F)cc1", + "Cc1cc(CNC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)on1", + "CC(C(=O)NC1(C#N)CCCCC1)n1nc(C(F)(F)F)ccc1=O", + "O=C(NS(=O)(=O)CCc1cccc(Cl)c1)C(F)(F)C1CCOCC1", + "CC1(CNC(=O)c2cccc(C(F)(F)F)c2)CCOCC1", + "CC1CN(C(=O)c2c(O)cccc2F)CC2(CCOC2)O1", + "CC(C)(C)OC(=O)NC1(C(=O)O)Cc2ccc(F)cc2C1", + "CN(C)c1cccc(S(=O)(=O)NC(CC(=O)O)c2cccs2)c1", + "CC(C)c1n[nH]c(CNC(=O)c2ccc3[nH]c(=O)n(C)c3c2)n1", + "NC(=O)c1ccc(C(=O)N2CCCC(Cn3ccnn3)C2)nc1", + "Cn1c(=O)cc(N2CC3CN(c4ccncn4)CC3C2)[nH]c1=O", + "C=C1C(=O)O[C@@H]2/C=C(\\CO)CC/C=C(/C=O)C[C@H](O)[C@@H]12", + "CC1=C2C(=O)C=C(CO)[C@@H]2[C@H]2OC(=O)[C@H](C)[C@@H]2[C@@H](O)C1", + "C=C1C(=O)O[C@@H]2/C=C(\\CO)CC/C=C(/C=O)C[C@@H](O)[C@@H]12", + "COc1ccc(NC(=O)CN2CCCC2(C)C(=O)O)cc1Cl", + "O=C(O)CCN(Cc1ccc(Cl)cc1)C(=O)N1CCOCC1", + "Cc1ccc(NC(=S)NC(=O)C2CCCCC2)cc1Cl", + "C=CCNc1n[nH]c(-c2cccc(S(=O)(=O)N3CCCC3)c2)n1", + "CCOc1ccc(NC(=S)NNC(=O)c2cc(C)n(C)n2)cc1", + "Cn1nc(C(F)(F)F)cc1CC(=O)N1CCCC(CCC(=O)O)C1", + "Cn1cc(CC(=O)N2CCCC(CCC(=O)O)C2)c(C(F)(F)F)n1", + "C[C@@H]1COC[C@@](CO)(CNC(=O)c2ccnc(C(F)(F)F)c2)N1C", + "CC(C)NS(=O)(=O)N1CCN(c2ncnc3c(F)cccc23)CC1", + "O=C(CCC1CCCOC1)NS(=O)(=O)Cc1cccc(F)c1", + "COc1ccc(OCCNC(=O)N2CCOC(C(=O)O)C2)cc1", + "CN(Cc1ncn[nH]1)C(=O)c1ccccc1C(C)(C)C", + "O=C(O)CCc1cccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O", + "O=C(O)CCc1cccc(O)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O", + "CC1CCN(C(=O)CCNS(=O)(=O)c2ccc(Cl)cc2)CC1", + "COc1cccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)c1", + "COc1cccc(CCNS(=O)(=O)N2CCC(C(=O)O)CC2)c1", + "COc1ccc(C(=O)O)c(S(=O)(=O)NCC2CC(N(C)C)C2)c1", + "COC(=O)c1ccc(S(=O)(=O)NC2CCCNC2C)cc1OC", + "CN(CCOc1ccccc1)S(=O)(=O)N1CCC(C(=O)O)CC1", + "COc1ccc(S(=O)(=O)N2CCCN(CC(=O)O)CC2)cc1C", + "Cc1cc(C(=O)O)ccc1S(=O)(=O)NCCN1CCCOCC1", + "CC(=O)Nc1cc(S(=O)(=O)NC(CC(C)C)C(=O)O)ccc1C", + "COc1ccc(C)cc1S(=O)(=O)N1CCN(CCC(=O)O)CC1", + "CCNC(=O)CNc1nc(C)nc2scc(CC(C)C)c12", + "CCSc1nnc(NC(=O)C2CCN(S(=O)(=O)c3cn(CC)cn3)CC2)s1", + "CC(NC(=O)[C@H]1CCCC(=O)N1)c1nc(C(C)(C)C)cs1", + "CCc1c(C)[nH]c(SCC(=O)NC2CCCCC2)nc1=O", + "Cc1cn2c(S(=O)(=O)NC3CCCCC3)c(C(C)C)nc2s1", + "Nc1ncnc2c1ncn2C1OC(COP(=O)(O)OP(=O)(O)OCC(O)C(O)C(O)C=O)C(O)C1O", + "CNS(=O)(=O)CC1CCC(N(C)c2ncnc3[nH]ccc23)CC1", + "CCOC(OCC)P(=O)(O)CCCNCc1ccc(Cl)c(Cl)c1", + "CC(C)(NS(C)(=O)=O)C(=O)NCC(c1cccs1)N1CCOCC1", + "Cc1nc([C@@H]2CN(S(=O)(=O)N3CCCCC3)C[C@H]2C2CC2)n[nH]1", + "CC(C)(C)OC(=O)N[C@H](CCC1CCCCC1)C(=O)O", + "O=S(=O)(CCC1CCOC1)NC1CCCC12CCOCC2", + "Clc1ccc2oc(Cc3nc4cc(Cl)ccc4o3)nc2c1", + "O=C1Nc2ccc(Br)cc2/C1=C/c1cc(O)c(O)c(Br)c1", + "O=c1cc(Nc2cc(Cl)cc(Cl)c2)c2ccccc2o1", + "O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(Cl)ccc1OP(=O)(O)O", + "c1coc(-c2nnc3sc(-c4c[nH]c5ccccc45)nn23)c1", + "O=C(O)C1(c2ccc(-c3ccc(Cl)c(Cl)c3)c(F)c2)CC1", + "Cn1c(=O)c(Sc2ccc(Cl)cc2)c(O)c2ccccc21", + "Cc1ccc(-c2nn3cnnc3s2)cc1NC(=O)c1cccnc1", + "Cc1nnc2sc(-c3cccc(NC(=O)c4cccnc4)c3)nn12", + "Cc1ccc(C2C=NN(c3ccc(Br)cc3)C2=O)cc1", + "COc1cc2ncnc(Nc3ccc(Cl)cc3F)c2cc1OC", + "O=C(COc1cccc(Cl)c1)N/N=C/c1ccc2c(c1)OCO2", + "CN(c1nc2cc(Cl)ccc2o1)C1CN(c2nccnc2C#N)C1", + "Cc1[nH]nc2cc(NC(=O)c3cccc(OC(F)F)c3)ccc12", + "O=C(CCCS(=O)(=O)c1ccc(F)cc1)Nc1cccc(Cl)c1Cl", + "O=C(CCc1ccccc1)N/N=C/c1cccc(Cl)c1Cl", + "CNC(=O)c1cc(Cl)ccc1NCc1ccc(C#N)cc1", + "COc1cc2ncnc(Nc3cccc(Cl)c3)c2cc1OC", + "CN1C(=O)Cc2cc(NC(=O)Nc3cccc(Cl)c3)ccc21", + "COc1cc(Cl)ccc1C(=O)NCCn1cnc2ccsc2c1=O", + "O=C(O)c1ccc(CNC(=O)C2CC2c2ccc(F)cc2)s1", + "N#Cc1ccccc1S(=O)(=O)NCCc1cccc(C(=O)O)c1", + "O=S(=O)(Nc1cc(-c2ccoc2)no1)c1ccc2c(c1)CCC2", + "CC(=O)c1ccc(NC(=O)CSc2ncccc2C(=O)O)cc1", + "O=C(NCc1cccc(O)c1)Nc1nc(-c2ccncc2)cs1", + "Cc1n[nH]c(SCC(=O)Nc2ccc3ccccc3c2)nc1=O", + "O=C(c1cc(-c2cccs2)[nH]n1)N1CC(Oc2cccnc2)C1", + "Cc1nnsc1C(=O)NCc1cccc(Oc2ccccn2)c1", + "COc1ccc(CC(=O)Nc2nnc(-c3cccnc3)s2)cc1", + "Cn1nc(C(=O)NCc2cccnc2-c2cccs2)ccc1=O", + "CC(=O)c1sc(NC(=O)c2ccnn2C)nc1-c1ccccc1", + "CCC(=O)Nc1nc2ccc(NC(=O)c3cccnc3)cc2s1", + "O=C(NC(C(=O)O)n1nnc2ccccc21)OCc1ccccc1", + "CCc1cc(-c2csc(S(=O)(=O)NCc3ccc(Br)cc3)c2)on1", + "CCc1cc(-c2csc(S(=O)(=O)Nc3ccc(C)cc3Br)c2)on1", + "Cc1ccncc1NC(=O)Cc1cc(Cl)c2c(c1)OCCO2", + "CSc1nc2ccc(S(=O)(=O)NCCOc3ccc(Cl)cc3)cc2s1", + "Cc1nn(CC(F)(F)F)cc1C(=O)Nc1ccc2c(c1)C(=O)NCC2", + "CC1(C)c2cccc(C(=O)NO)c2CN1c1cnc(C(F)(F)F)cn1", + "C[C@]12CCCN1CC1=NNC(=O)c3cc(F)cc4[nH]c2c1c34", + "O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1COP(=O)(O)O", + "O=C(Nc1ccc2ncsc2c1)c1coc(C2CCOCC2)n1", + "Cc1nc(-c2cccs2)ccc1C(=O)NC1CCC(=O)NC1=O", + "Cc1csc(-c2cccc(C(=O)NC3CCC(=O)NC3=O)c2)n1", + "COc1cccc(NC(=O)NC(=S)NC(=O)c2ccccc2)c1", + "Cc1nn(-c2ccc(NS(C)(=O)=O)cc2)c(=O)c2ccccc12", + "CCOC(=O)c1cnn2ccc(NC(=O)c3cc(C)cs3)cc12", + "Cc1cccc(NC(=S)NNC(=O)c2ccc3c(c2)OCO3)c1", + "CS(=O)(=O)Nc1ccc2ncn(Cc3ccccc3)c(=O)c2c1", + "COC(=O)c1cccc(C(=O)NC(=S)NCc2cccnc2)c1", + "O=C(CCC(=O)N/N=C/c1ccc(Br)s1)NCc1ccccc1", + "COc1ccc(CC(=O)NNC(=S)Nc2ccccc2)cc1Br", + "O=C(CN1CCC(c2nnc(C(F)(F)F)o2)CC1)Nc1cccc(Cl)c1", + "Cc1ccc(S(=O)(=O)CCC(=O)Nc2ccc(Cl)cc2)cc1", + "CC(=O)c1ccc(CCNC(=O)COc2ccc(Cl)cc2)s1", + "NC(=O)COc1c(F)cc(SCCNS(=O)(=O)c2ccccc2)cc1F", + "O=C(CC(F)(F)F)Nc1cccc(-c2cn3c(n2)CCCC3)c1", + "Cc1ccc(C(=O)N[C@H]2c3ccccc3C[C@H]2O)cn1", + "O=C(N[C@@H]1C=C[C@H](CO)C1)c1cccc2cnccc12", + "Cn1nccc1-c1cncc(CNC(=O)Cn2ncccc2=O)c1", + "Cn1cc(-c2cc(CNC(=O)Cn3ncccc3=O)ccn2)cn1", + "COc1ccccc1-c1cc(C(=O)N2CC(n3nccn3)C2)[nH]n1", + "Cc1noc(CCN2CC(O)=C(c3nc4ccccc4[nH]3)C2=N)n1", + "COc1ncccc1NC(=O)C(Cc1ccccc1)n1cnnn1", + "O=C(Cn1nnc2ccccc21)NNC(=S)NCc1ccccc1", + "Cc1nnc(N2CC(NC(=O)c3cccc(-n4cccn4)c3)C2)s1", + "c1ccc2c(-c3nn4c(CN5CCOCC5)nnc4s3)c[nH]c2c1", + "COC(=O)C(O)(CC(=O)O)C(OC(=O)/C=C/c1ccc(O)cc1)C(=O)O", + "COc1cc(N2CCN(C(=O)c3cc(O)ccc3Cl)CC2)ncn1", + "COCC(=O)N1CCc2cc(NC(=O)Cn3cc(Cl)cn3)ccc21", + "O=C(NC1CCC(C(=O)O)CC1)c1cnnn1-c1ccccc1Cl", + "COc1cc(C(=O)NC2CCN(c3cc(=O)[nH]cn3)C2)ccc1Cl", + "Cc1cc(OCC(=O)NCCNC(=O)c2cnccn2)ccc1Cl", + "COC(F)(C(=O)Nc1sc(C(=O)N2CCCCC2)c(C)c1C#N)C(F)(F)F", + "COc1ccc(C(C)NC(=O)c2c[nH]c(=O)cc2OC)cc1F", + "COC(=O)C1C(c2cccc(F)c2)c2c([nH][nH]c2=O)CC1(C)O", + "COc1cn(CC(=O)NCc2ccc(F)cc2)c(CO)cc1=O", + "Cc1cncc(C(=O)N[C@@H]2Cc3ccccc3[C@H]2N)c1", + "CCNC(=O)C1Cc2ccccc2N1C(=O)Nc1cccs1", + "Cc1cccc(C)c1NC(=O)CC1CSc2nccc(=O)n21", + "O=C(Cn1c(NCCCO)nc2ccccc21)c1cccs1", + "CNC(=O)Cc1ccc(NC(=O)c2cccnc2SC)cc1", + "COc1ccc(CCNc2ncnc3sccc23)cc1OC", + "Cc1cc(C)cc(N2CC(C(=O)Nc3nccs3)CC2=O)c1", + "CCC(=O)Nc1ccc(C(=O)N/N=C/c2sccc2C)cc1", + "Cc1ccc(N2CC(C(=O)Nc3nccs3)CC2=O)c(C)c1", + "O=C(Nc1cnn(Cc2nnc3n2CCCC3)c1)c1ccnn1CC(F)F", + "C[C@H]1Cc2c(C(=O)N3CCc4[nH]nc(C(F)(F)F)c4C3)n[nH]c2[C@@H](C)O1", + "O=C(COc1ccc(F)cc1)Nc1cnn(C2CCOCC2)c1", + "O=C(NCC(=O)N1CCC1)C1CC(=O)N(c2ccc(F)cc2)C1", + "NC(=O)C1CCN(C2CC(=O)N(c3cccc(F)c3)C2=O)CC1", + "O=C(NCCN1CCOCC1)c1c[nH]c2c(F)cccc2c1=O", + "Cc1ccc(NC(=O)CCc2c(C)[nH]c(=O)n(C)c2=O)cc1F", + "O=C(O)CNC(=O)c1ccc(NC(=O)CC2C=CCC2)cc1", + "Cc1noc(C)c1CN1CCOc2ccccc2C1C(=O)O", + "O=C1CCCCN1c1cccc(NC(=O)C2(C(=O)O)CC2)c1", + "Cc1ccc(OCC(=O)NCCNC(=O)c2ccco2)cc1", + "COc1ccccc1CNC(=O)c1cc(=O)c(OC)cn1C", + "O=C(O)c1sccc1CN1CCN(S(=O)(=O)c2ccccc2)CC1", + "O=C(O)C(c1ccsc1)N1CCN(S(=O)(=O)c2ccccc2)CC1", + "O=C(O)CCN(C(=O)c1nccc2occc12)C1CCOCC1", + "COc1cc(CCC(=O)N[C@@H](Cc2ccccc2)C(=O)O)on1", + "COc1ccc(CNC(=O)c2cc(=O)c(OC)c[nH]2)cc1OC", + "COc1cc(C(=O)Nc2onc3c2CCC3)cc(OC)c1OC", + "COc1ccc(NC(=O)c2cc(OC)c(OC)c(OC)c2)cn1", + "CC(C)CNc1nc(C(=O)Nc2cccc3[nH]ccc23)cs1", + "CCCc1cc(=O)nc(SCc2nc3ccccc3n2C)[nH]1", + "Cc1n[nH]c(C)c1NC(=O)CC(c1ccsc1)n1cccc1", + "O=C(CC(c1ccsc1)n1cccc1)NCCc1cnc[nH]1", + "O=C(CC(c1ccsc1)n1cccc1)NCCn1cccn1", + "O=C(CC(c1ccsc1)n1cccc1)NCCn1ccnc1", + "Cc1cc(NC(=O)Nc2ccc(Cn3ccnc3)cc2)nn1C", + "Cc1ccc(-c2cc(C(=O)N(C)Cc3n[nH]c(C)n3)[nH]n2)cc1", + "CC(NC(=O)CCn1cnc2c(N)ncnc21)c1ccccc1", + "CCOc1ccc(CNc2cc(-n3ccnc3C)ncn2)cn1", + "Cc1ccc(=O)n(CC2CN(c3ncnc4cc(C)[nH]c34)C2)n1", + "COc1ccc(Nc2nc(N3CCCC3)nc3[nH]ncc23)cc1", + "Cc1cc(C)n(CCNC(=O)c2cc(-c3ccccn3)n[nH]2)n1", + "Cc1nc(C)c(C(=O)NCCNc2cc(-n3cccc3)ncn2)s1", + "CC(C)c1nnc2n1CCN(C(=O)c1cc(-c3cccs3)[nH]n1)C2", + "Cc1cc(C)n(-c2ccc(NCCNC(=O)c3cccs3)nn2)n1", + "Cn1nnnc1-c1cccc(NC(=O)c2cn(CC3(C)COC3)nn2)c1", + "CC1OC(CCO)CC2(O)C(=O)c3cccc(O)c3C(=O)C12O", + "O=C(/C=C/c1ccccc1)OC1C(O)CC(O)(C(=O)O)CC1O", + "O=C(/C=C/c1ccccc1)O[C@H]1C[C@](O)(C(=O)O)C[C@H](O)[C@H]1O", + "CC(C)(C)C(=O)NCCC(=O)Nc1nc(-c2ccc(Br)cn2)cs1", + "Cc1cc(CNC(=O)N2CCN(c3ccc(F)cc3Cl)CC2)n[nH]1", + "COC(=O)c1c(NCCC(C)C)c2cccc(Cl)c2[nH]c1=O", + "CC(=O)C1=C(O)C(=O)N(CCN(C)C)C1c1ccc(Cl)cc1", + "O=C(NC1(CCO)CCOCC1)c1cccc2[nH]c(C(F)F)nc12", + "O=S(=O)(Cc1cc(F)ccc1F)Nc1cnn(CC2CCCCO2)c1", + "Cn1nccc1-c1ccc(N2CCC(C(=O)NCC(F)(F)F)CC2)nn1", + "CCc1nnc(NC(=O)NC2(c3ccc(F)cc3)CCOCC2)s1", + "O[C@H]1CC(Cn2cccn2)C[C@@H]1Nc1nccc(-n2ccnc2)n1", + "CCn1cc(NC(=O)N2CCN(c3ccc(C#N)cn3)CC2)cn1", + "Cc1cc(C)n(CCNC(=O)c2ccc(C)c(-n3cnnn3)c2)n1", + "COc1cc(N2CCN(c3ncnc4cc(C)[nH]c34)CC2)ncn1", + "O=C(CCCn1cnnn1)N1CCCC1c1nc2ccccc2[nH]1", + "COc1cc(F)cc(CNC(=O)N2CCN(C3CC3)C(=O)C2)c1", + "O=C(NC1CC(=O)N(c2cccc(F)c2)C1)N1CCC(O)CC1", + "Cc1sc(C(=O)O)cc1CN(C)C(C)c1ccc(S(N)(=O)=O)cc1", + "Cc1ncc(CSSCc2cnc(C)c(O)c2CO)c(CO)c1O", + "CCN1CC(C(=O)NCc2nc3ccccc3n2C)CC1=O", + "COc1cccc(N2CCN(C(=O)c3[nH]ncc3C)CC2)c1", + "O=C(NC1CCC(CO)CC1)c1ccc(-c2cn[nH]c2)cn1", + "CCCn1c(NC(=O)[C@H]2CCCC(=O)N2)nc2ccccc21", + "C[C@H](NC(=O)C1CCN(C)C(=O)C1)c1nc2ccccc2[nH]1", + "CC(C)CC1C(=O)NCCN1C(=O)c1cc2cnccc2[nH]1", + "O=C(O)C1CCCCN1Cc1cn(Cc2ccccc2)nn1", + "CC(C)n1cnnc1CNC(=O)C1CCOc2ccccc21", + "COc1cccc(NC(=O)NC2CCCc3nn(C)cc32)c1", + "Cn1cc(-c2cncc(C(=O)NC3CCC(O)CC3)c2)cn1", + "O=C(CNC(=O)C1CCCCC1)Nc1nc2ccccc2[nH]1", + "CCOc1ncccc1CNC(=O)c1n[nH]c2c1CCCC2", + "COc1ccc(/C=N/NC(=O)c2cc(C(C)(C)C)[nH]n2)cc1", + "O=C(Nc1ccccc1)Nc1cnn(CC2CCOCC2)c1", + "CC(=O)c1cccc(NC(=O)CC(C)n2nc(C)nc2C)c1", + "Cc1csc(C(=O)N2CCC(Nc3cc(C)ncn3)CC2)c1", + "COCCn1c(SC(C)C)nnc1-c1c[nH]c2ccccc12", + "O=C(NCC1CCN(c2ccccn2)CC1)Nc1cccs1", + "Cc1cc(S(=O)(=O)NC(C)CCc2ccccc2)cnc1N", + "COCCN1CCCC(NC(=O)c2cc3ccncc3s2)C1", + "CC(C)(C)c1ccc(S(=O)(=O)N2CCc3nc[nH]c3C2)cc1", + "CC(C)(C)NC(=O)c1ccc(NC(=S)NC(=O)C2CC2)cc1", + "CC(Oc1ccccc1)C(=O)Nc1nnc(CC(C)(C)C)s1", + "CC1(C)Cc2c(sc(NC(=O)N3CCCCC3)c2C#N)CO1", + "Cc1cc(C)c(C)c(S(=O)(=O)N2CCc3nc[nH]c3C2)c1C", + "CC(C)CC(=O)Nc1ccc(NC(=S)NC(=O)C2CC2)cc1", + "CCN(CC)C(=O)c1cccc(NC(=S)NC(=O)C2CC2)c1", + "N#Cc1c(NC(=O)CN2CCC(NC(N)=O)C2)sc2c1CCCC2", + "CCCCNc1cc(C#N)ccc1S(=O)(=O)NCCc1cn[nH]c1", + "CC(=O)N1CCN(C(=O)CCNc2ncnc3scc(C)c23)CC1", + "Cc1ccc(NC(=O)NCc2nc3c(s2)COCC3)c(N(C)C)n1", + "CC(=O)N(C)C1CCN(C(=O)Nc2nc(-c3sccc3C)ns2)CC1", + "CO[C@@]1(NC(=O)CSC[C@@H](N)C(=O)O)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21", + "CCCCCCCc1cc(=O)c2ccccc2n1O", + "CCCCCCCc1[nH]c2ccccc2c(=O)c1O", + "CS(=O)(=O)CCc1ccc(NC(=O)C2(C(=O)O)CCCC2)cc1", + "CC1C(C(=O)O)CCN1S(=O)(=O)c1ccc2c(c1)CC(C)(C)O2", + "COc1cc(C)c(C)cc1S(=O)(=O)NCCC(O)c1ccco1", + "COC(=O)c1c(NC(=O)CCCC(=O)O)sc2c1CCCCC2", + "CC(CCCNCCO)Nc1ccnc2cc(Cl)ccc12", + "CNS(=O)(=O)C1CCN(Cc2nnc(-c3ccc(Cl)cc3)n2C)CC1", + "O=C(NCCNc1ccc(-n2cccn2)nn1)C1CCCCC1", + "Cc1ccccc1NC(=O)Nc1cnc(N(C)C)nc1N(C)C", + "COc1ccc(CCC(=O)O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1", + "COc1c(CCC(=O)O)cccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O", + "CCc1c(C)[nH]c2c1C(=O)C(CN1CCOCC1)CC2", + "CCCCS(=O)(=O)N1CCN(Cc2nc3ccccc3[nH]2)CC1", + "Cc1cc(C)c(S(=O)(=O)NCC(C)n2nc(C)nc2C)c(C)c1", + "C1CCCN(c2nc3nonc3nc2N2CCCCCC2)CC1", + "CCC(C)[C@@H](CO)NC(=O)C1CCN(c2ccc3nnnn3n2)CC1", + "CCCCCCC1OC23OC1CCC2CCC(O)C3O", + "O=C(Nc1ccc2c(c1)oc1ccccc12)c1ccc([N+](=O)[O-])o1", + "N#Cc1c(-c2cccs2)c2c([nH]c1=O)-c1ccccc1SC2", + "O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccc(Br)cn1)c1ccco1", + "O=C(Nc1nc2c(s1)COc1ccccc1-2)c1ccccc1Cl", + "C[C@@H](NC(=O)c1ncnc(N)c1Cl)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1", + "CS(=O)(=O)Oc1ccc2c(NC(N)=O)c(C(=O)c3ccc(Cl)cc3Cl)oc2c1", + "O=C(c1ccccc1O)N1N=C(c2ccc(Cl)cc2)CC1(O)C(F)(F)F", + "O=C(N/N=C/c1ccc(Sc2ccccn2)o1)c1cccc(F)c1", + "Cc1nnsc1C(=O)Nc1ccc(C(=O)c2ccc(F)cc2)cc1", + "O=C(NCc1nnnn1-c1ccc(F)cc1)c1cc2ccccc2o1", + "Cc1ccccc1NC(=O)c1nnn2c1c(=O)[nH]c1cc(F)ccc12", + "O=C1CN(c2ncnc3ncccc23)CCN1c1ccnc(C(F)(F)F)c1", + "O=C(Cn1nnc(-c2ccccc2)n1)N/N=C/c1ccccc1C(F)(F)F", + "Nc1sc(-c2ccccc2)cc1C(=O)Nc1ccc(F)cc1", + "O=C(NCc1ccc(F)cc1)c1ccc(-c2ccsc2)nc1", + "O=C(Nc1ccccc1O)c1cccc(Oc2cnccn2)c1", + "Nc1nc2cc3c(cc2cc1C(=O)Nc1ccccc1)OCO3", + "O=C(Nc1ccccc1C(=O)Nc1ccncc1)c1ccco1", + "C[C@H](NC(=O)/C(C#N)=C/c1cccc(Br)n1)c1ccccc1", + "O=C(N=c1c(Cl)cn(O)cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1", + "O=C(/C=C/c1ccc(Cl)c(O)c1)OCCc1ccc(F)cc1", + "O=C(O)CCc1nc2c(=O)[nH]c(SCC(=O)Nc3cccc(Cl)c3)nc2[nH]c1=O", + "NS(=O)(=O)Cc1ccc(C(=O)Nc2cc(-c3cc(F)cc(F)c3)[nH]n2)cc1", + "Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1", + "Cc1c(C(=O)Nc2ccc(F)cc2)sc2nc3n(c(=O)c12)CCC3", + "Cc1ccccc1-c1nnc(NC(=O)Cc2ccc(F)cc2)s1", + "O=C(NCc1cccnc1-c1cccs1)Nc1ccccc1F", + "COC(=O)C1=C(N)Oc2cc(C)oc(=O)c2C1c1ccccc1F", + "O=C(O)c1cc(Nc2ccnc(Nc3ccccc3)n2)ccc1O", + "O=C(O)c1ccccc1Nc1ccnc(Nc2cccc(O)c2)n1", + "COc1cc(OC)cc(-c2nc3c4ccccc4[nH]c(=O)n3n2)c1", + "O=C(Cn1cnc2ccccc2c1=O)NNC(=O)c1ccccc1", + "Cc1ccc(-c2ncccc2CNS(=O)(=O)c2ccc(Br)s2)cc1", + "O=C1CCc2cc(S(=O)(=O)NC(=O)Cc3ccc(Br)cc3)ccc2N1", + "O=C(O)[C@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(Br)cc1", + "O=C(Nc1cccc(Cl)c1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1", + "Cc1ccnc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)c1", + "O=C(NCCSc1ccccc1)c1cc(-n2cnnc2)ccc1Cl", + "Cc1ccccc1NC(=O)CSc1n[nH]c(-c2ccc(Cl)cc2)n1", + "CC(c1cc(F)ccc1F)N(C)S(=O)(=O)c1ccc2[nH]c(=O)[nH]c(=O)c2c1", + "O=c1[nH]c(C2CCOCC2)nc2cc(-c3ccc(F)cc3)sc12", + "Cc1[nH]c2ccccc2c1SCC(=O)Nc1ccc(F)cc1", + "O=C(Cc1ccccc1F)NCC(=O)Nc1nc2ccccc2[nH]1", + "O=C(Cc1ccccc1F)N1CCc2c(nc3cc[nH]n3c2=O)C1", + "Cc1ccc(CC(=O)Nc2cccc(-n3ccc(C(=O)O)n3)c2)o1", + "CCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)c1ccco1", + "CCOC(=O)c1ccc(-c2ccc(/C=N/NC(=O)CC#N)o2)cc1", + "Cc1ccc(=O)n(CCNC(=O)c2cc(=O)c3ccccc3o2)n1", + "CCn1c(SCC(=O)N/N=C/c2ccco2)nnc1-c1ccc(Br)cc1", + "COC(=O)c1c(NCc2c(C)noc2C)c2cccc(Cl)c2[nH]c1=O", + "COC(=O)c1cnn(CC(=O)NC2(c3ccc(OC(F)(F)F)cc3)CC2)c1", + "O=C(O)c1cnn(-c2cccc(NC(=O)C3CCCOC3)c2)c1C(F)(F)F", + "CC(Cn1ncc2ccccc21)C(=O)Nc1ccc(F)cc1", + "N#Cc1ccc(F)c(CSc2nc(O)cc(=O)n2C2CCCC2)c1", + "COc1ccc(C(=O)NCC(c2cccs2)n2cccn2)cc1F", + "Cn1nccc1-c1ccc(CNC(=O)CSc2ccc(F)cc2)o1", + "Cc1nc(-c2ccco2)sc1CNC(=O)NCc1ccc(F)cc1", + "Cc1csc(C(=O)NCCn2ccn3nc(-c4ccco4)cc23)c1", + "CCc1ccc(C(=O)NC(=S)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1", + "CCCC(=O)NC(=S)Nc1cccc(-c2nc3ncccc3o2)c1", + "Cc1nc(C(=O)Nc2ccc3ncn(C4CC4)c(=O)c3c2)c(C)s1", + "CCCC(=O)Nc1ccc(NC(=O)c2ccc3nsnc3c2)cc1", + "Cc1cc(=O)n(CC(=O)NCc2cccnc2-c2cccs2)cn1", + "O=C(NCc1ccccc1Cn1cncn1)Nc1cn[nH]c1-c1nccs1", + "O=C(Nc1ccc(=O)n(Cc2ccccc2Cl)c1)C1CCS(=O)(=O)C1", + "COc1cccc(CNc2ncn[nH]2)c1OCc1ccc(Cl)cc1", + "O=C(CN1CCN(c2cccc(Cl)c2)C1=O)NCc1cccnc1", + "Cc1nc(C2CN(C(=O)Cc3c[nH]c4ccc(Cl)cc34)CCO2)no1", + "Cc1nc(-c2cc(S(=O)(=O)NCC(=O)NCc3ccccc3Cl)c(C)s2)no1", + "CC[C@@H](C)NS(=O)(=O)c1ccc(F)c(C(=O)Nc2ccc(F)c(F)c2)c1", + "CCOC(=O)c1ccc(NC(=S)NCc2ccc(F)cc2)cc1", + "NC(=O)c1c(NC(=O)Cc2ccc(F)cc2)sc2c1CCCC2", + "Cc1cnc(C(=O)Nc2cccc(-c3nc(C)c(C)[nH]3)c2)cn1", + "Cc1cn(-c2ccc(NC(=O)Nc3ccccc3C)cc2)nn1", + "Cc1ccc(NC(=O)Nc2cccn3nc(C4CC4)nc23)cc1", + "O=C(Nc1cccc(-c2ccc3nncn3n2)c1)C1CCCC1", + "CC(NC(=O)Cn1nnc(-c2ccccc2)n1)c1ccccc1", + "O=C(NCCn1cccc1)c1cccc(Nc2ncccn2)c1", + "Cc1cc(C)cc(NC(=O)Cc2nc(-c3ccccn3)n[nH]2)c1", + "CC(C)c1ccc(NC(=O)c2cccc(-n3cnnn3)c2)cc1", + "Cc1cc(C(=O)NCc2nc3ccccc3[nH]2)nc(C2CC2)n1", + "Cc1ccccc1N1CCn2c1nc1c2c(=O)n(CC(=O)O)c(=O)n1C", + "COc1ccc(C(=O)N2CCc3nc4cc[nH]n4c(=O)c3C2)c(OC)n1", + "O=C(O)C1CCN(C(=O)c2ccc(Oc3ccccc3)o2)CC1", + "NC(=O)C1(NC(=O)c2ccc(Cl)c3ncccc23)CCCCC1", + "Cc1noc(C)c1CC(=O)NCCn1ccc2c(Cl)cccc21", + "Cc1ccc(C(=O)NCCNC(=O)Cc2ccc(Cl)cc2)cn1", + "O=C(Cn1cnc(-c2ccc(Cl)cc2)cc1=O)NC1CCCC1", + "Cc1c(C(=O)N2CCN(CC(F)(F)F)CC2)cnn1-c1nn2cccc2c(=O)[nH]1", + "COc1ccc2c(=O)cc(-c3nc(C(C)C)cs3)[nH]c2c1C", + "CC(=O)c1sc(NC(=O)c2ccc3c(c2)CCCC3)nc1C", + "O=C(Cc1ccc(NC(=O)C2CC2)cc1)NCc1cccs1", + "Cc1ccc(S(=O)(=O)N/N=C(\\c2ccccc2)C2CC2)cc1", + "CCCN1C(=O)CCc2cc(NC(=O)c3cccs3)ccc21", + "Cc1cc(C)c(S(=O)(=O)Nc2nc3c(C)cccc3s2)c(C)c1", + "COC(=O)c1c(NC(=S)NCc2ccccc2)sc2c1CCC2", + "Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccc3ncsc3c2)c1C", + "O=C(/C=C/c1ccc(O)c(O)c1)OC1C(O)C=C(C(=O)O)OC1C(O)CO", + "O=C(O)c1cc(O)c2cccc(O)c2c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O", + "CCn1ncc(Cl)c1C(=O)Nc1ccc(C(=O)N2CCOCC2)cc1", + "CCn1nc2c(cc1=O)CN(C(=O)NC(C)c1c(F)cncc1F)CC2", + "Cc1ccc(N2CCCS2(=O)=O)cc1NS(=O)(=O)c1ccc(F)cc1C", + "CC1=C(C(=O)OC2CCCC2)C(c2cccc(I)c2)NC(=O)N1", + "CC(CNC(=O)c1ccc2[nH]c(=O)n(C)c2c1)Cc1cccs1", + "COc1ccc2nc(SCc3ncc(C)c(OC)c3C)[nH]c2c1", + "Cc1ccc(NC(=O)CCC(=O)N/N=C/c2cccs2)cc1C", + "CC(=O)N1CCc2ccc(NC(=O)NCc3cccs3)cc2C1", + "O=C(NCCc1ccncc1)c1ccc(OC2CCSC2)nc1", + "COCCNC(=O)CCc1csc2nc(-c3ccccc3)cn12", + "Cc1cccc(OCC(=O)NNC(=S)NCc2ccccc2)c1", + "Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccn3nccc3c2)c1C", + "Cc1ccc(C)c(OCC(=O)NNC(=S)Nc2ccccc2)c1", + "CCCc1nnc(NC(=O)c2oc3cc(C)c(C)cc3c2C)s1", + "CCC(=O)Nc1ccc(/C(C)=N/NC(=O)c2ccc(C)s2)cc1", + "Cc1oc(-c2ccco2)nc1CC(=O)N1CCN(C(=O)Cn2cnnn2)CC1", + "COc1ccc2c(c1)C=C(C(=O)N1CCC(C(=O)O)CC1)CO2", + "COc1ccc(C(C)(C)C)cc1NC(=O)c1cc(C(F)(F)F)nn1C", + "Cc1ccc(OCCCSc2nc(=O)c3c([nH]2)CCC3)cc1", + "CSc1ccc(C(O)CNC(=O)Nc2ccccc2C)cc1", + "CCOC(=O)c1c(-c2ccco2)csc1NC(=S)NC1CCCC1", + "O=C1CC(Cc2ccc(C(=O)N3CCC[C@@H]3CO)cc2)C(=O)N1", + "O=c1[nH]n(CC2COC3(CCCCC3)O2)c(=O)c2ccccc12", + "CC(=O)Nc1ccc(NC(=O)C2CC(C)=CCC2C(=O)O)cc1", + "COc1ccc(OCC(=O)Nc2onc3c2CC(C)CC3)cc1", + "CCCOc1cccc(C(=O)NCCNC(=O)c2ccco2)c1", + "Cc1ccccc1OCC(=O)NCCCNC(=O)c1ccco1", + "O=C(CCn1[nH]c(=O)c2ccccc2c1=O)OC1CCCCC1", + "COc1cc(C(=O)N/N=C/c2ccc(C)o2)ccc1OC(C)C", + "CSCCNC(=O)c1cc(-c2ccco2)nc2c1cnn2C(C)C", + "NC(=O)c1nc(Nc2ccccc2)sc1NC(=O)C1CCCCC1", + "Cc1cc(=O)nc(SCC(=O)N2CCN(c3ccccc3)CC2)[nH]1", + "CCOC(=O)C(CC)Sc1nnc(-c2c[nH]c3ccccc23)n1C", + "CC(C)Cc1nnc(NC(=O)COc2cccc3c2ccn3C)s1", + "Cc1cccc(S(=O)(=O)NCCCc2cnc3cc(C)nn3c2)c1", + "Cc1cccc(NC2=NC(=S)N(CC#N)C23CCCCC3)c1", + "Cc1cc(NC(=O)N2CCCC(c3cn[nH]c3)C2)cn2ccnc12", + "Cc1cc(NC[C@H]2CC[C@@H](c3nc(C4CC4)n[nH]3)O2)c(C#N)cn1", + "CCc1cc(N2CCC(n3c(=O)[nH]c4cccnc43)CC2)ncn1", + "Cc1cc(C(=O)NCCc2nnc(-c3ccccc3)n2C)n(C)n1", + "CC(C)c1c(-c2cnn(C(C)(C)C)c2)nc2c(C#N)c[nH]n2c1=O", + "Cc1csc(C(C)NC(=O)N2CCN(c3ccc(C#N)cn3)CC2)n1", + "CCCCCc1c(C)[nH]c(SCc2ccccc2Cl)nc1=O", + "COc1cc(-c2cn(CC(=O)NC3CCCCC3)nn2)ccc1Cl", + "Cc1ccc(NCCNC(=O)C(C)(C)Oc2ccc(Cl)cc2)nn1", + "O=C(NS(=O)(=O)c1ccc2c(c1)CCCC2)C(F)(F)C1CCOCC1", + "O=S(=O)(CC1CC2(CC2)C1)NCc1ccccc1-n1ccnc1", + "CC[C@@H](C)[C@H](NC(=O)[C@H](C)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O", + "COc1cc(C(=O)NCc2nc(=O)c(C)c(C)[nH]2)cc(OC)c1OC", + "Cc1cc(NS(=O)(=O)c2cccc(C(=O)N3CCOCC(C)C3)c2)no1", + "COc1ccccc1OCCNS(=O)(=O)c1cc2n(c1)CCCNC2=O", + "CSCC[C@H](NC(=O)CCCn1c(=O)[nH]c2ccccc2c1=O)C(=O)O", + "Cc1nnc2n1CC(C(=O)N(C)C)N(C(=O)Cc1cccc(O)c1)C2", + "CCCCC(=O)NC(=O)NC(=O)c1c(C)nn(-c2ccccc2)c1N", + "COc1ccc(C2C(C(N)=O)=C(C)Nc3nc(CCCO)nn32)cc1", + "CCC(C)C(CO)NC(=O)Cn1ccc2c(cnc3ccnn32)c1=O", + "CCNc1cc(NCCNC(=O)c2ccc3c(c2)OCO3)nc(C)n1", + "Cc1cc(=O)oc2c(CN[C@@H](CC(C)C)C(=O)O)c(O)ccc12", + "CCOCCCN1C(=O)C(O)=C(C(C)=O)C1c1ccc(O)cc1", + "CCCCC(NC(=O)c1cc2c(OC)ccc(OC)c2[nH]1)C(=O)O", + "CCC(NC(=O)c1ccc(CNC(=O)C2CCCO2)cc1)C(=O)O", + "CC1(C)SCCN(S(=O)(=O)c2ccc(OCC#CCO)cc2)[C@H]1C(=O)NO", + "Cn1nc(-c2ccco2)cc1NC(=O)N1CCOC2(CCCOC2)C1", + "CCn1c(=O)c(=O)[nH]c2cc(C(=O)NCC3CN(C)CCO3)ccc21", + "Cc1cccc2c1ccn2CC(=O)N[C@H](CCCNC(N)=O)C(=O)O", + "COC1CCCC(C)OC(=O)Cc2cc(O)cc(O)c2C(=O)C1", + "COC1(C)C(O)C(=O)C(C)=C(Oc2cc(C)cc(O)c2C)C1O", + "CCC(NC(=O)N1C2CCC1C(CO)C2)c1ccc(Cl)cc1", + "COC(=O)CCNC(=O)C(CC(C)C)NC(=O)c1ccc(Cl)cc1", + "O=C(O)[C@H]1CC[C@@H](C2CCN(C(=O)c3cnc4n3CCC4)CC2)O1", + "O=C1NCCN1C(=O)NCC(O)(c1ccccc1)C1CCOCC1", + "COC(=O)N1CCc2ccc(NC(=O)NC3CCOCC3)cc2C1", + "O=C(O)Cc1cccc(S(=O)(=O)N2CCC(C3CCCC3)C2)c1", + "CCOc1ccc(C(C)(C)C)cc1S(=O)(=O)NCc1ccco1", + "Cc1cc(C)c(S(=O)(=O)NCC(C)(O)Cc2ccco2)cc1C", + "C[C@H](O)C(O)(C(=O)OCc1ccccc1NC(=O)CCC(=O)O)[C@H](C)O", + "CC(O)C(O)(C(=O)OCc1ccccc1NC(=O)CCC(=O)O)C(C)O", + "Cc1ccc(S(=O)(=O)NC2CC(Cn3cccn3)C2)cc1N(C)C", + "CCCCS(=O)(=O)NCCn1nc(-c2ccccn2)cc1C1CC1", + "CC(C)Cc1nnc(NC(=O)CC2(n3cccc3)CCOCC2)s1", + "O=C(NCCN1CCS(=O)(=O)CC1)C1CCCCN1C(=O)c1ccco1", + "C=CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)cc(OC)c1OC", + "COC(=O)Nc1ccc(S(=O)(=O)N2CCCN(C3CCOC3)CC2)cc1", + "CSCCC(NC(=O)NC1CCCCC1)c1nnc2ccccn12", + "CC(C)(C)c1ccc(NC(=O)NCC2(O)CCOCC2)cc1", + "O=C(NCC1(N2CCOCC2)CCCCC1)N1CCn2cnnc2C1", + "CCCC(=O)NCC(=O)Nc1c(C)nc(N2CCN(C)CC2)nc1C", + "CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCC(C)C", + "N#Cc1ccc(C(=O)Nc2cnc(-c3cccc(Cl)c3)nc2)cc1", + "O=C(O)/C(Cc1ccccc1[N+](=O)[O-])=N\\Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1", + "O=C(O)/C(Cc1ccccc1[N+](=O)[O-])=N/Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1", + "COc1cc2sc(NC(=S)NC(=O)c3cc4ccccc4o3)nc2cc1Cl", + "COc1c2c(cc3oc4cccc(O)c4c(=O)c13)O[C@H]1OC=C[C@@]21O", + "COC(=O)C1=C(C)NC(c2ncc(F)cc2F)=NC1c1ccc(F)cc1Cl", + "O=C1NC(=O)C(c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)N1", + "c1cc(-c2nc(Cn3cnc4ccccc43)no2)c2[nH]ccc2c1", + "O=C(Nc1cccc2ncccc12)c1ccc(-n2cccn2)nc1", + "O=C(NCc1ccccc1)C1=Cc2cc(Br)ccc2OC=C1", + "O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(Cl)cc2Cl)N1", + "Cn1c(SCC(=O)O)nnc1-c1ccc(NC(=O)c2ccc(Cl)c(Cl)c2)cc1", + "O=C(CSc1ncnc2sc3c(c12)CCC3)Nc1cccc(C(F)(F)F)c1", + "COc1ccc(NC(=O)Nc2ccc(F)cc2F)cc1-c1c(Br)cnn1C", + "O=C(Cc1ccccc1Br)N1CCN(c2ccnc(C(F)(F)F)c2)C(=O)C1", + "Cc1nc(-c2ccccc2)sc1CNC(=O)c1cccc(Br)c1", + "CC(c1ccccc1)C1CC(=O)N(c2ccc(Cl)c(Cl)c2)C1=O", + "Cc1ccc2c(NC(=O)Cc3ccc(Cl)cc3)cccc2n1", + "COc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12", + "Cc1onc(-c2ccccc2)c1C(=O)NCc1ccc(Cl)cc1", + "Cc1ccc(-c2cc(CC(=O)Nc3ccc(Cl)cc3)no2)cc1", + "O=C(Nc1ccc(Cl)cc1)Nc1ccccc1SCc1cc(=O)[nH]c(=O)[nH]1", + "COC(=O)c1ccc(NC(=S)NC(=O)c2ccc(Cn3cc(Cl)cn3)o2)cc1", + "CCOC(=O)C1=C(N)Oc2cc(O)ccc2C1c1ccc(F)cc1F", + "O=C(NCCOCCOC(=O)c1ccc(F)c(F)c1)c1ccc(F)c(F)c1", + "COc1ccc(-c2n[nH]c3c2cnc2ccc(OC)cc23)cc1", + "O=C(COc1cccc2ccccc12)N/N=C/c1cccnc1", + "O=C(N/N=C/c1ccoc1)c1cc(C2CC2)nc2ccccc12", + "CC(=O)CC(c1ccccc1)c1c(O)c2ncccc2oc1=O", + "COc1cc2[nH]cc(C(=O)c3ccccc3)c(=O)c2cc1OC", + "COc1cc(OC)c2c(=O)c(C(=O)c3ccccc3)c[nH]c2c1", + "COc1ccc(Br)c(C(=O)NCC(O)(c2ccsc2)c2cccs2)c1", + "COC(=O)N1CCc2ccccc2C1C(=O)Nc1ccc(F)c(Cl)c1", + "CC(=O)Nc1cc(NC(=O)Cc2cnn(-c3ccccc3)n2)ccc1Cl", + "CCCC(=O)Nc1nc2ccc(NC(=O)c3ccccc3F)cc2s1", + "Cc1ccc(-c2csc(NC(=O)c3ccccc3)n2)c(C)c1", + "O=C(NCc1ccccc1-c1ccsc1)Nc1ccccc1", + "CC1=C(C(=O)c2ccccc2)C(c2ccccc2)NC(=S)N1", + "O=C(Cc1ccccc1)Nc1ncc(Cc2ccccc2)s1", + "Cc1ccc2sc(-c3ccc(NC(=O)C4CC4)cc3)nc2c1", + "S=C(NCc1ccco1)Nc1ccc(-c2ccccc2)cc1", + "Cc1ccc2nc(NC(=O)C3CC3c3ccccc3)sc2c1", + "O=C(Nc1ncc(Cc2cccc3ccccc23)s1)C1CC1", + "CC(Sc1nc(=O)cc(-c2ccccc2)[nH]1)c1ccccc1", + "Cc1nnccc1C(=O)Nc1ccc(Cc2ccncc2)cc1", + "Cc1ccc2nc(C)c(C(=O)N/N=C/c3cccnc3)cc2c1", + "O=C(CCc1ccccc1)Nc1cnc(-c2cccnc2)nc1", + "Cn1cnc2cc(CNC(=O)c3ccc4cc[nH]c4c3)ccc21", + "Cc1cccc(-n2ncc3c(NCc4cccnc4)ncnc32)c1", + "COc1ccc(C2=CC(=O)OC2Cc2ccc(O)cc2)c(O)c1", + "COc1ccc(C(=O)CC2OC(=O)c3ccccc32)cc1OC", + "COc1cc(Nc2ccnc3ccc(Br)cc23)cc(OC)c1OC", + "O=C(Nc1ccc2c(c1)N(C(=O)C1CC1)CCC2)c1ccc(Br)o1", + "COc1cc(NC(=O)c2cccc(Br)c2)ccc1N1CCCC1=O", + "CC(Nc1ccc(Br)cc1)C(=O)N/N=C/c1c[nH]c2ccccc12", + "Cn1ncc(Cl)c1-c1cc(C(=O)N[C@H](CN)Cc2cccc(F)c2)sc1Cl", + "COC(=O)C(Nc1ccccc1Cl)(c1cc(C)c(O)c(C)c1)C(F)(F)F", + "Cc1ccc(NC(=O)C2CC2c2ccc(Cl)cc2)cc1C(N)=O", + "O=C(NC(CO)Cc1c[nH]c2ccccc12)c1ccc(Cl)cc1", + "Cc1c(NC(=O)c2cccc(Cl)c2)cccc1NC(=O)C1CC1", + "O=C(Cc1ccc(Cl)cc1)NC1CC(=O)N(c2ccccc2)C1", + "Cn1cc(C(O)CNC(=O)c2cccc(Cl)c2)c2ccccc21", + "CC(=O)N1CCc2ccc(NC(=O)Cc3ccc(Cl)cc3)cc21", + "Cc1cc(N2CCC(NC(=O)Nc3ccc(F)cc3)C2=O)ccc1F", + "CCn1cc(NC(=O)Nc2ccc(OC(F)F)cc2)c2ccccc21", + "Fc1cccc(F)c1-c1ccc(N2CCC(c3ncc[nH]3)CC2)nn1", + "O=C(Nc1ccc(N2CCCCS2(=O)=O)cc1)c1ccccc1C(F)(F)F", + "CCN1CCN(c2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cn2)C1=O", + "CCc1c(C(=O)N/N=C/c2cn[nH]c2-c2ccc(F)cc2)csc1C", + "CCN(CCc1cn(-c2cncc(C(=O)O)c2)nn1)C(=O)c1cncc(F)c1", + "Cc1cc(C(=O)Nc2cccc(-c3ccn[nH]3)c2)nc(C2CC2)n1", + "COc1ccc(-n2nnnc2-c2c[nH]c3c(C)c(C)ccc23)cc1", + "O=C(Nc1cccc(-c2ccn[nH]2)c1)c1ncnc2c1CCCC2", + "Cc1nc2ccccc2n1Cc1nc2ccccc2n1CC(N)=O", + "NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1cccc(-n2nnnc2N)c1", + "Cc1cc(=O)[nH]c(-c2cccc(NC(=O)c3cn(CCCC#N)nn3)c2)n1", + "CCNCc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O", + "CCCc1nn(C)c(C(=O)Nc2ccc3ccccc3c2)c1Cl", + "Cc1cc2cc(CNC(=O)Nc3ccc(Cl)cc3)ccc2n1C", + "Cc1ccc(NC(=O)N2CCN(C(=O)c3ccoc3C(F)(F)F)CC2)cc1", + "O=C(NCc1ccc(OC(F)(F)F)cc1)c1cncc(N2CCOCC2)c1", + "O=C(Nc1ccncc1)N1CCC(=Cc2ccccc2F)CC1", + "CC(Cc1ccccc1)NC(=O)CN1C(=O)c2ccccc2S1(=O)=O", + "Cc1nn(-c2ccccc2)c2ncc(NC(=O)C3(O)CCOC3)cc12", + "CCOc1ccc(C(=O)Nc2cccc(-c3ncn[nH]3)c2)cc1OC", + "O=C(NCC1(C(O)c2ccccc2)CC1)c1c[nH]n2c(=O)ccnc12", + "Cc1cc(C)n2ncc(C(=O)NCC(C(=O)O)c3ccccc3)c2n1", + "CC(C)C(NC(=O)c1ccc(C(=O)O)cn1)c1nc2ccccc2[nH]1", + "COc1ccn2ncc(C(=O)NC(Cc3ccccc3)C(N)=O)c2c1", + "CCN(Cc1ccc2c(c1)OCCO2)C(=O)c1cnc2nc[nH]c2c1", + "CCOc1ccccc1OCC(=O)N/N=C1\\N=C(N)c2ccccc21", + "O=C(O)CCC(=O)N1CCc2[nH]cnc2C1c1cccc2[nH]ccc12", + "CCc1nnc(-c2ccc(=O)n(CC(=O)Nc3ccc(C)cc3)c2)o1", + "CC(=O)Nc1ccc(/C=N/NC(=O)CNC(=O)c2ccccc2)cc1", + "Cc1ncn(CC(=O)NCc2cncc(-c3ccco3)c2)c(=O)c1C", + "COC(=O)c1ccccc1NC(=O)CNCn1cnc2ccccc21", + "Cc1cccc(NC(=O)NCCn2nc(-c3ccco3)ccc2=O)c1", + "CC1CCN(c2cnn(CC(=O)Nc3cccc(Cl)c3F)c(=O)c2Cl)CC1", + "Cc1ccccc1N1CCN(C(=O)Nc2ccc(F)c(Cl)c2)CC1", + "Cc1cc(NC(=O)c2cccc(S(=O)(=O)N[C@H]3CCOC3)c2)ccc1F", + "COc1ccc(F)cc1S(=O)(=O)Nc1ccc(N2CCCCC2=O)cc1", + "Cc1nc(-c2cccc(NCc3ccccc3)c2)[nH]c1C", + "CC(NC(=O)c1cccc(CC#N)c1)c1ccccc1NS(C)(=O)=O", + "CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1", + "CC[C@@H](C)[C@H](NC(=O)c1ccc2nc(-n3cccc3)sc2c1)C(=O)O", + "CCC(C)C(NC(=O)c1ccc2nc(-n3cccc3)sc2c1)C(=O)O", + "COc1ccc(OC)c(NC(=O)NCc2cccnc2-n2ccnc2)c1", + "COc1ccc(-c2cc(Nc3ccnc(N4CCOCC4)n3)on2)cc1", + "COc1cc(OC)c(C2N=C(N)Nc3nc4ccccc4n32)cc1OC", + "O=C(Nc1ccc(-n2nccn2)nc1)N1CCC(c2cccnc2)CC1", + "Cc1ccc(C)c(-n2ncc(Nc3nc4c(cnn4C)c(=O)[nH]3)c2C)c1", + "CS(=O)(=O)N(CC(=O)NCCSCc1cccc(Cl)c1)c1ccc(F)cc1", + "Cc1ccc2cc(S(=O)(=O)NCCn3nc(C)c(Cl)c3C)ccc2c1", + "Cc1cc(NC(=O)NC2CC(C)(F)C2)ccc1-c1ccncc1", + "CCCn1nnnc1NCc1ccccc1OCc1ccc(F)cc1", + "CC(C)(C)c1ccc(COC(=O)Nc2ccc(F)cc2)cc1", + "CSc1ccccc1NS(=O)(=O)c1cc2c(s1)CCN(C(=O)C1CC1)C2", + "O=S1(=O)C[C@H](NCCc2c[nH]c3ccccc23)[C@@H](S(=O)(=O)c2cccs2)C1", + "Cc1cccc(C(=O)N2CCCC(c3n[nH]c(C4CC4)n3)C2)c1F", + "CCc1ncc(NC(=O)N2CCC(Cc3ccc(F)cc3)C2)cn1", + "CCn1nc(C)c(CN2CCc3[nH]cnc3C2c2ccc(F)cc2)n1", + "CN(CCCNc1cccc2c1NC(=O)CO2)c1ccccc1", + "Cc1ccc(C(=O)NCCCNC(=O)Cc2ccccc2)cn1", + "CC(C)(C)N(NC(=O)Nc1ccccc1)C(=O)c1ccccc1", + "CC(C)(C)c1ccccc1OCC(=O)N/N=C/c1ccncc1", + "CCNS(=O)(=O)c1ccc2c(c1)N(C(=O)Cc1ccc(OC)cn1)CC2", + "Cc1c(CC(=O)N[C@H](CCCNC(N)=O)C(=O)O)c(=O)oc2cc(O)ccc12", + "Cc1cc2c(N3CC4CN(c5cc(=O)n(C)c(=O)[nH]5)CC4C3)nccn2n1", + "O=C(CSCc1ccccc1)NCC1(O)CCCc2sccc21", + "Cc1cnc(NC(=O)Nc2cc(Br)c(C)cc2OC[C@@H]2CNCCO2)cn1", + "CS(=O)(=O)c1ccc([C@@H](CC2CCCC2)C(=O)Nc2nccs2)cc1", + "CC1=C(C(=O)N2CCN(S(=O)(=O)c3ccc(C(=O)O)cc3)CC2)CCC1", + "O=C(NS(=O)(=O)c1ccc2c(c1)CCO2)C1CCN(C(=O)C2CC2)CC1", + "CC(C)(CNC(=O)CCNS(=O)(=O)c1ccc2ccccc2c1)C(=O)O", + "CC(C)CC(=O)Nc1nc2cc3sc(NC(=O)CC(C)C)nc3cc2s1", + "CC1(C)CC(NC(=O)C2CC(C(=O)O)=NN2c2ccccc2)CCO1", + "O=C(O)c1ccc(NC(=O)C2CCN(C(=O)N3CCCC3)CC2)cc1", + "CCC(CC)n1nccc1C(=O)NC(C(=O)OC)c1cccc(O)c1", + "CCC1(CC)NC(=O)N(CC(=O)N2CCc3ccc(O)cc3C2)C1=O", + "CC(CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1", + "O=C(O)C1CCCCC1C(=O)Nc1cccc2c1CCCC2", + "O=C(O)C1CCCCC1C(=O)Nc1ccc2c(c1)CCCC2", + "Cc1ccc(C)c(NC(=O)C2CC(=O)OC23CCCCC3)c1", + "COc1cccc2ccn(CCC(=O)N[C@H](CCCNC(N)=O)C(=O)O)c12", + "COc1ccc(NC(=O)C2CCNC(=O)C2)c(N2CCN(C(C)=O)CC2)n1", + "COc1cc(C(=O)NCc2nnnn2C2CCCCC2)cc(OC)c1OC", + "CCOCCOc1cccc(NC(=O)C2CCCCC2C(=O)O)c1", + "CC(C)C(=O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@](C)(F)[C@@H]1OC(=O)C(C)C", + "CCC(CC)C(=O)NCCNc1ccc(Nc2cccc(C)n2)nn1", + "Cc1cc(C)n(CCC(=O)N2CCCC(c3n[nH]c(C4CC4)n3)C2)n1", + "COc1ccc(S(=O)(=O)NCCC(=O)NC2CCCCCCC2)cc1", + "CC1(C)CCC(NC(=O)c2ccnn2C2CCCC2)(C(N)=O)CC1", + "Cc1nc(C(C)C)[nH]c(=O)c1C(=O)NC1C2CCCC1CC(N)C2", + "CC(=O)Nc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)N3CCCCCC3)CC2)cc1", + "CCCCc1ccc(NC(=S)NCCCN2CCOCC2)cc1", + "CCCCCCCCCC[C@H](C(=O)O)[C@@](O)(CCC(=O)OC)C(=O)O", + "CC(C)C(O)(CO)CCO[C@@H]1O[C@H](CO[C@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O", + "O=C(O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12", + "O=C(Nc1cncc(-c2nc3ccccc3o2)c1)c1cccc(Cl)c1", + "O=C(N/N=C/c1cccc(O)c1)c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1", + "CC(=O)Oc1cccc2c1C(=O)c1c(OC(C)=O)cc(C(=O)O)cc1C2=O", + "O=C(O)c1cccc(Nc2c(-c3cccc(Cl)c3)nc3cnccn23)c1", + "O=C(Nc1ccc(-c2nc3ccccc3s2)c(O)c1)c1cccnc1", + "Cc1ccc2cc(-c3nc4ccccc4cc3C(=O)O)oc2c1", + "O=S(=O)(NCc1ccco1)c1ccc(Cl)c(-c2nnc(-c3ccccc3)o2)c1", + "Cc1cc(C(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)on1", + "CN1C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)[C@]1(CO)c1ccccc1", + "O=c1c2nnn(-c3ccccc3)c2ncn1CC(O)c1ccc(OC(F)(F)F)cc1", + "N#CCc1ccccc1C#Cc1ccc(CCC(=O)O)c(F)c1", + "O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)CS(=O)(=O)C/C1=C\\c1ccc([N+](=O)[O-])cc1", + "O=c1[nH]c(Cc2ccccc2)nc2scc(-c3ccccc3)c12", + "O=C(Cc1cccc2ccccc12)Nc1ccc2scnc2c1", + "N#Cc1ccsc1NC(=O)C(c1ccccc1)c1ccccc1", + "O=C(COC(=O)c1ccc(O)cc1O)c1ccc2ccccc2c1", + "COC(=O)/C(=C1/OC(=O)C(c2ccccc2)=C1O)c1ccccc1", + "O=C(O)c1cc2c(Cl)c(N3CCN(S(=O)(=O)c4c(Cl)cccc4Cl)CC3)ccc2o1", + "C/C=C(/C)c1c(Cl)c(O)c(C)c2c1Oc1c(Cl)c(O)c(Cl)c(C)c1C(=O)O2", + "Cc1ccc(-c2cc3ncc(-c4ccc(Cl)cc4)c(N)n3n2)cc1", + "O=C(O)c1c2c(nc3ccccc13)/C(=C\\c1ccco1)CCC2", + "Cc1cccc(NC(=O)c2ccc(C(=O)c3ccccc3)o2)c1", + "CCc1nc(-c2ccc(Cl)c(F)c2)nn1CC(=O)NCc1cc(Cl)cc(Cl)c1", + "O=C(Cn1nc(-c2cccnc2)n(C2CC2)c1=O)Nc1ccc(OC(F)(F)F)cc1", + "CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)cc2)NC(=O)N1", + "O=C(O)c1ccc(CNCc2ccc(-c3ccccc3F)o2)cc1", + "O=C(O)Cc1ccc(Nc2nccc(Nc3ccc(O)c(C(=O)O)c3)n2)cc1", + "Cn1cc(-c2ccc(CNC(=O)c3cc4ccccc4s3)cn2)cn1", + "NC(=O)C[C@H](NC(=O)c1cn[nH]c1-c1ccccc1Cl)c1ccccc1", + "O=C(NCc1nc2ccccc2[nH]1)C1CC(=O)N(c2ccc(Cl)cc2)C1", + "Cc1nn(C)c(NC(=O)NCc2cc(F)c(F)c(F)c2)c1-c1ccccc1", + "CSc1cccc(NC(=O)c2sccc2S(=O)(=O)N(C)c2ccc(F)cc2)c1", + "COc1ccc2ccccc2c1/C=N/NC(=O)Nc1ccccc1", + "O=C(CCc1ccccc1)N/N=C/c1ccc2cccc(O)c2n1", + "O=C(Cn1cnc2ccccc2c1=O)N[C@@H](Cc1ccccc1)C(=O)O", + "O=C(Cn1ncc2ccccc2c1=O)N[C@@H](Cc1ccccc1)C(=O)O", + "CCOC(=O)c1nc(NCc2ccc3c(c2)OCO3)c2ccccc2n1", + "CO/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC(=O)c3ccco3)CS[C@H]12)c1csc(N)n1", + "CN(C)C(=O)c1ccc(S(=O)(=O)c2ccc(NC(=O)[C@@](C)(O)C(F)(F)F)c(Cl)c2)cc1", + "O=C(Cc1csc(Nc2cccc(Cl)c2)n1)NCCc1ccccc1", + "NC(=O)N1CCc2cc(NC(=O)c3cc(N4CCNC4=O)ccc3Cl)ccc21", + "Cc1nn(CC(=O)NCCc2c[nH]c3ccc(Cl)cc23)c(=O)c2noc(C)c12", + "Cc1cc(Br)ccc1NS(=O)(=O)c1cc2c3c(c1)CCC(=O)N3CCC2", + "O=C(C1CC1)N1CCCc2ccc(NS(=O)(=O)c3ccc(Br)cc3)cc21", + "C[C@H]1COCCN1c1nc(NCc2cccnc2C(F)(F)F)c2cccnc2n1", + "O=C(CCC(=O)N1CCc2sccc2C1)NC(C(=O)O)c1ccccc1F", + "O=C(O)c1cc(F)cc2c1CN(S(=O)(=O)N1CCc3ccccc3C1)CC2", + "O=c1cc(CO)oc(CN2CCC(c3noc4cc(F)ccc34)CC2)c1O", + "CNS(=O)(=O)c1cccc(C(C)NC(=O)c2cn[nH]c2-c2ccccc2F)c1", + "Cc1ccc(S(=O)(=O)CCC(=O)Nc2ncn(Cc3cccc(F)c3)n2)cc1", + "Cc1nc(N2CC3CN(c4cc(=O)n5ccccc5n4)CC3C2)[nH]c(=O)c1F", + "COCc1cccc(C(=O)N(C)Cc2nc(=O)c3ccccc3[nH]2)c1", + "Cc1ccc(-c2nc(CCNC(=O)c3ccc(=O)n(C)c3)co2)cc1", + "O=C1CCN(C(=O)c2ccc(C(=O)Nc3ccccc3)cc2)CCN1", + "COc1cccc(-c2cc(C(=O)Nc3cc(CO)ccc3C)[nH]n2)c1", + "O=C(Cc1n[nH]c(=O)c2ccccc12)N[C@H](CO)Cc1ccccc1", + "CCOc1ccc(NC(=O)NCc2ccnc(-c3ccco3)c2)cc1", + "Cc1ccccc1C(=O)Nc1ccc(C(=O)NNC(=O)C2CC2)cc1", + "Cc1ccc2c(Nc3ccc(O)cc3)c(C(=O)OC(C)C)cnc2n1", + "Cc1noc(C)c1CC(=O)NCc1cccnc1Oc1ccccc1", + "CC/C(=N/NC(=O)c1c(-c2ccccc2)noc1C)c1ccc(C)o1", + "Cc1ccc(C(=O)NCCCNc2cc(=O)oc3ccccc23)cn1", + "CCc1nnc(-c2cccc(OCC(=O)Nc3ccccc3C)c2)o1", + "COc1ccc(C(=O)Nc2nnc(Cc3ccc(C)cc3C)o2)cc1", + "COc1cccc(N2CC(NC(=O)c3cccc(C(N)=O)c3)CC2=O)c1", + "COC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(C)nc2onc(C)c12", + "CSc1nc(NNC(=S)NC(=O)c2ccccc2)c2c3c(sc2n1)CCCC3", + "CCCNS(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1", + "NC(=O)CCNCC(c1ccccc1Cl)c1c[nH]c2ccccc12", + "Cc1ccc(Cl)cc1NC(=O)Cn1cnc2nc(N3CCCCC3)sc2c1=O", + "O=C(c1ccncc1)N1CCC(CNS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1", + "Cc1nn(CCNS(=O)(=O)Cc2ccc(C(F)(F)F)cc2)c(C)c1-c1ccco1", + "NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(-c4cccc(SC(F)(F)F)c4)nn23)[C@H](O)[C@@H]1O", + "O=C(c1n[nH]c2c1CCCC2)N1CC[C@@H](Nc2nc3c(F)cccc3o2)C1", + "Fc1ccc(-c2noc(-c3ccc(NCCN4CCOCC4)nc3)n2)cc1", + "Cc1cc(C)c(C)c(S(=O)(=O)Nc2cnc3ccccc3c2)c1C", + "CCOc1ccc2nc(NC(=O)C(CC)c3ccccc3)sc2c1", + "Cc1cc(C)cc(OCC(=O)Nc2sc3c(c2C#N)CCCC3)c1", + "CCOc1ccc2nc(NC(=O)CCCc3ccccc3)sc2c1", + "COc1ccc(OC)c(S(=O)(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)c1", + "CC(C)=CCc1c(O)cc2oc3cc(C)cc(O)c3c2c1C", + "O=C(/C=C/CCc1ccc(O)cc1)CCc1ccc(O)cc1", + "O=C(/C=C/c1ccc(O)cc1)CCCCc1ccc(O)cc1", + "CC1CC2(O)OC(=O)C3=C2C(CCC3)[C@@]12C[C@@H](c1ccoc1)OC2=O", + "C[C@@H]1CC(=O)C2=C(C1)C[C@@H](O)[C@@]1(O)C2C(=O)c2cccc(O)c2[C@@H]1O", + "CC1CC(=O)C2=C(CCC3(O)C(O)c4c(O)cccc4C(=O)C23O)C1", + "CC1CC(=O)C2C(O)(C1)CC(O)C13OC21C(=O)c1cccc(O)c1C3O", + "CC1CC(=O)C2C(O)(C1)CC(O)C13OC1c1c(O)cccc1C(=O)C23O", + "C[C@H]1CC(=O)C2=C(C1)C(O)C(O)[C@@]1(O)[C@H]2C(=O)c2cccc(O)c2[C@@H]1O", + "Cc1c(F)cccc1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)[C@H]2CCCNC2)c1O", + "CN1c2ccc(F)cc2N(CCNC(=O)C(C)(C)Oc2ccc(Cl)cc2)S1(=O)=O", + "Cc1cc(C)c(C(=O)N2CCC(O)(c3ccc(Cl)cc3)CC2)c(=O)[nH]1", + "Cc1cc(C)n(-c2ccc(NC(=O)c3cnn(C(C)(C)C)c3C(F)(F)F)cn2)n1", + "CC1CN=C2C=C(N3CCN(C(=O)Nc4ccc(C(F)(F)F)cc4)CC3)N=CN21", + "O=C(Nc1nc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)cs1)C1CC1", + "O=C(c1ccc(O)cc1O)N1CCCCC1Cc1ccccc1", + "O=C(NCC1(O)CCOCC1)c1ccc(-c2ccccc2)cc1", + "COc1cccc(NC(=O)C2(c3ccccc3)CCOCC2)c1", + "CCCc1cc(=O)oc2c(C)c(OCC(=O)N[C@@H](CC(=O)O)C(=O)O)ccc12", + "O=C(NCCCc1ccccc1)Nc1ccc(Cl)c(N2CCCS2(=O)=O)c1", + "COCC1(O)CCN(C(=O)Nc2ccnc(Oc3ccccc3Cl)c2)CC1", + "CSc1cccc(NC(=O)CN2CCc3ccc(O)cc3CC2)c1", + "Cc1ccc(CC(=O)Nc2nc3c(s2)C(=O)CC(C)(C)C3)c(C)c1", + "CCC(C(=O)Nc1sc2c(c1C(N)=O)CCCC2)c1ccccc1", + "CCc1ccc(/C=N/NC(=O)c2ccc(OC3CCCC3)cc2)s1", + "CCc1ccccc1NC(=O)CSCC(=O)Nc1ccc(C)cc1", + "CC(C)c1cccc(C(C)C)c1NC1=NS(=O)(=O)c2ccccc21", + "CCC(C)Oc1ccc(OCCSc2nc3ccccc3[nH]2)cc1", + "CCCS(=O)(=O)c1nc2ccc(NS(=O)(=O)Cc3cc(C)ccc3C)cc2s1", + "CCCS(=O)(=O)c1nc2ccc(NS(=O)(=O)c3cc(C)c(C)cc3C)cc2s1", + "CCCc1cc(NC(C)CC)n2c(nc3ccccc32)c1C#N", + "CN(C)c1nc2ccc(NC(=O)c3cncc(N4CCOCC4)c3)cc2[nH]1", + "Cn1ncnc1C(=O)N[C@@H]1CC(Cn2ccnc2-c2ccccc2)C[C@H]1O", + "CC(C)c1noc(CCCN2CC(=O)C(c3nc4ccccc4[nH]3)=C2N)n1", + "C/C(=N\\NC(=O)CCCC(=O)N/N=C(\\C)c1cccnc1)c1cccnc1", + "Cc1[nH]ncc1CCCNC(=O)CCNC(=O)c1cc2cccc([N+](=O)[O-])c2[nH]1", + "CC(=O)Cc1cc(=O)c2c(C)cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2o1", + "CC(=O)Cc1cc(=O)c2c(C)cc(O)c(C3OC(CO)C(O)C(O)C3O)c2o1", + "CC(C(=O)N/N=C/c1ccc(N(C)C)c(Br)c1)N(c1ccccc1)S(C)(=O)=O", + "CCc1cc(=O)n(CC(=O)Nc2ccc(OC)c(Cl)c2)c(N2CCOCC2)n1", + "Cc1nn2c(c1-c1ccc(Cl)c(S(=O)(=O)NCCC(C)C)c1)NC(=O)CCC2=O", + "Cc1ccc(Cl)cc1NC(=O)CN(C)S(=O)(=O)c1c[nH]c(C(=O)N2CCCC2)c1", + "O=C(NC1CCN(C2CCCCC2)C1=O)c1ccnc(-c2ncc[nH]2)c1", + "CCn1nc(C)cc1C(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1", + "CC(C)c1cc(NC(=O)c2ccc3c(c2)[nH]c(=O)n3C2CCCC2)n[nH]1", + "O=C(CCn1ccc2cccnc21)N[C@@H]1CC(Cn2cccn2)C[C@H]1O", + "O=C(NC1CCCN(c2cccnn2)C1)[C@H]1CCO[C@@H]1c1cccnc1", + "CCn1cc(C2CCN(C(=O)c3ccc4[nH]c(=O)n(C)c4c3)CC2)cn1", + "CC(O)(CNC(=O)C1(c2ccccc2)CCOCC1)c1cccs1", + "CC1(C)CCCCC1NCc1csc(-c2cccc(C(=O)O)c2)n1", + "CC(C)OCCCNC(=S)Nc1ccc(Oc2ccccc2)cc1", + "Cc1ccsc1/C=N/NC(=O)c1cc(C(C)C)cc(C(C)C)c1O", + "O=C(NCC(=O)N1CCCc2ccccc21)C1CC12CCS(=O)(=O)CC2", + "COc1ccccc1-c1cc(NC(=O)C(C(C)C)N2CCCC2=O)n[nH]1", + "Cc1cc(NC(=O)CN2CCC(NC(=O)c3ccccc3C)CC2)no1", + "CCC(C)C(NC(=O)OC(C)(C)C)c1nnc(S(=O)(=O)Cc2c(F)cccc2Cl)o1", + "CN(C)S(=O)(=O)c1ccc(NCC2(c3ccccc3)CCOCC2)nc1", + "CCCN(CCC)C(=O)c1ccc(NC(=O)c2scnc2COC)cc1", + "Cc1cccc(NC(=O)c2[nH]c(C)c(S(=O)(=O)N3CCCC3)c2C)c1C", + "O=C(Cn1ccnc1-c1ccnc(N2CCSCC2)c1)NC1CCCC1", + "O=C(CCC1CCCC1)Nc1ccc(CC(=O)NC2CC2)cc1", + "O=C(CC1CCCCC1)NCC1CC(=O)N(c2ccccc2)C1", + "CC1(C)CC(=O)C=C(NNC(=O)c2ccc(C(C)(C)C)cc2)C1", + "CC(NC(=O)c1ccc(-c2ccn[nH]2)s1)C1(N2CCOCC2)CCCC1", + "CCN1CCCC1CNC(=O)c1nc(CCS(=O)(=O)c2ccc(OC)cc2)no1", + "O=C(NCCc1cccc(O)c1)N1CCC(C(=O)N2CCCC2)CC1", + "CC(C)C(=O)N1CCCc2ccc(NC(=O)NCC3CCCO3)cc21", + "CCCCC(CC)CNC(=O)CCn1c(=O)[nH]c2ccccc2c1=O", + "COc1cc(C(=O)O)ccc1CCNC(=O)C1CCN(C(=O)N(C)C)CC1", + "Cc1nn(C)c2[nH]c(=O)c(CCC(=O)NCC(=O)N3CCCCC3)c(C)c12", + "Cn1c(NCCN(CCO)CCCc2ccc([N+](=O)[O-])cc2)cc(=O)n(C)c1=O", + "COC(=O)CCCNC(=O)C(CC(C)C)NC(=O)c1ccc(OC)cc1", + "COC(=O)C(CC(C)C)NC(=O)CCCNC(=O)c1ccc(OC)cc1", + "OC[C@H]1O[C@@H](OCCc2ccc(O)cc2)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@@H]1O", + "OC[C@@]1(O)CO[C@@H](OC[C@H]2O[C@@H](OCCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O", + "Cc1nnc(-c2c(C)[nH]c(C)c2S(=O)(=O)N2CCC(N3CCCCC3)CC2)o1", + "Cc1ccc(NC(=O)NCC2CCCN2C2CCCCC2)c(C)n1", + "O=C1NC(=O)c2c1c1c3ccccc3[nH]c1c1[nH]c3ccccc3c21", + "O=C(O)c1ccc(C(=O)N[C@@H](c2ccc(OC(F)(F)F)c(F)c2)c2ncccc2F)nc1", + "CC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4)ncn3)cccc2s1", + "COC(=O)c1cc(Cl)c(O)c(S(=O)(=O)Nc2cc(-c3ccccc3)c(F)cc2F)c1", + "Fc1ccc(Nc2nc3ccccc3nc2Nc2ccc(F)cc2)cc1", + "O=S(=O)(Nc1ccccc1-c1csc(-c2ccccc2F)n1)c1cccnc1", + "O=C(Nc1ccccc1)c1ccc2noc(-c3ccccc3)c2c1", + "O=C(Nc1ccc2nc(-c3ccccc3)oc2c1)c1ccccc1", + "O=C(N/N=C/c1cccc2ccccc12)c1cc2ccccc2o1", + "O=C(Cc1ccccc1)Nc1ccc2c(c1)oc1ccccc12", + "CCOC(=O)C1=NNC2(c3ccccc3)C(=O)N(c3cccc(Br)c3)C(=O)C12", + "CO/N=C/NC(=O)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1C", + "CC(=O)c1ccc(NC(=O)C(F)(F)C(F)(F)C(=O)Nc2ccc(C(C)=O)cc2)cc1", + "O=C(NCc1cccnc1)c1ccccc1C(=O)c1ccccc1", + "Cc1c(C#N)c(O)c(Cc2ccccc2)c(=O)n1-c1ccccc1", + "Cc1ccc2onc(CC(=O)Nc3ccc4ccccc4c3)c2c1", + "Cc1cccc(C(=O)Nc2ccc(C(=O)c3ccncc3)cc2)c1", + "Nc1c(C(=O)Nc2cccc(NC(=O)c3cccs3)c2)cnn1-c1ccccn1", + "Cc1sc(NC(=O)c2nccn3ccnc23)nc1-c1ccc2c(c1)CCC(=O)N2", + "Nc1nc(NCCNc2ncc(-n3ccnc3)c(-c3ccc(Cl)cc3Cl)n2)ccc1[N+](=O)[O-]", + "O=C(NC1CC(c2cccc(Cl)c2)C1)c1cc2ccccc2c(=O)[nH]1", + "NS(=O)(=O)c1cc(NC(=O)Cc2ccccc2)ccc1Oc1cccc(Cl)c1", + "COc1ccc(NC(=O)c2ccco2)cc1NC(=O)CSc1ccc(Cl)cc1", + "Cn1nc(-c2ccc(F)cc2)cc1C(=O)Nc1ccc2c(c1)C(=O)NCC2", + "COc1cc(/C=N/NC(=O)c2sc(N)nc2C)ccc1OCc1ccc(Cl)cc1Cl", + "O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2ccn[nH]2)c1", + "CC(NC(=O)c1cc2cc(Cl)ccc2[nH]1)c1cccc(N2CCOC2=O)c1", + "Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2Cl)no1", + "CCOc1ccc(-c2cccc(NC(=O)COc3ccc(Cl)cc3)c2)nn1", + "COc1ccc(-c2ccc(/C=N/NC(=O)CNc3ccccc3)o2)cc1Cl", + "O=C(Cn1nc(C(=O)N2CCOCC2)c2ccccc21)Nc1ccc(F)cc1F", + "Cc1ccc(OCc2ccc(C(=O)Nc3ccc(F)cc3)o2)cc1C", + "COc1ccc(S(=O)(=O)/N=C2\\C=CC=C\\C2=C/C=C2C=CN(O)C=C2)cc1", + "CCc1c(-c2ccc3[nH]ncc3c2)cnc(N)c1-c1ccc(O)cc1", + "C[C@@H](Nc1ncnc2[nH]c(-c3ccc(O)cc3)cc12)c1ccccc1", + "O=c1c(O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12", + "O=c1c(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12", + "O=c1c(O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12", + "O=c1c(O[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12", + "O=C(O)Cc1c(/C=C/C(=O)O[C@H](Cc2ccc(O)c(O)c2)C(=O)O)ccc(O)c1O", + "CC(C)=CCc1cc(-c2coc3cc(O)cc(O)c3c2=O)cc(O)c1O", + "CC(C)=CCc1c(O)ccc(-c2coc3cc(O)cc(O)c3c2=O)c1O", + "CC(C)=CCc1c(O)cc(O)c2c(=O)c(-c3ccc(O)cc3O)coc12", + "CCCn1cnc2cc(CNC(=O)c3cc4cc(Cl)ccc4[nH]3)ccc21", + "CNC(=O)C(NC(=O)C1CC1c1ccc(C(F)(F)F)cc1)c1ccccc1", + "Cc1cc(NC(=O)c2ccccc2C(F)(F)F)ccc1N1CCCCC1=O", + "CCC(=O)N1CCCc2ccc(NC(=O)c3ccccc3C(F)(F)F)cc21", + "Cc1ccc(CCC(=O)NCc2ccnc(-c3cccs3)c2)cc1F", + "CC(C)(C)S(=O)(=O)c1ccc2nccc(Nc3n[nH]c4ccc(F)cc34)c2c1", + "COc1c/c(=C2\\C=c3ccccc3=N2)[nH]/c1=C\\c1[nH]c(C)cc1C", + "CCc1ccc(OC)c(S(=O)(=O)Nc2ccc(C(=O)c3cccs3)cc2)c1", + "N[C@](CC1c2ccccc2Oc2ccccc21)(C(=O)O)[C@H]1C[C@@H]1C(=O)O", + "COC(=O)c1ccc(C(=O)NCC#CCOc2ccccc2OC)cc1", + "CCc1nc(-c2csc(S(=O)(=O)N3CCCC(C(=O)Nc4ccc(F)c(Cl)c4)C3)c2)no1", + "CC(C)(Oc1ccc(Cl)cc1)C(=O)NCC(O)c1ccc(-c2ccsc2)o1", + "CN(c1cccc(CNc2nc(Nc3ccc(O)cc3)ncc2C(F)(F)F)c1)S(C)(=O)=O", + "CC1(C)CC(NC(=O)CCc2nc(-c3cccs3)no2)c2ccc(F)cc2O1", + "CC(=O)Nc1onc(C)c1-c1ccc(C)c(S(=O)(=O)Nc2ccc(F)cc2C)c1", + "CC(=O)C1=C(O)[C@@H]2[C@H]3c4c[nH]c5cccc(c45)C[C@H]3C(C)(C)N2C1=O", + "Cc1cc2ccccc2n1CC(=O)N[C@@H](Cc1ccccc1)C(=O)O", + "Cc1cccc(NC(=O)CN2C(=O)C3C4C=CC(C5CC45)C3C2=O)c1", + "CC(C)CC(=O)Nc1ccc(NC(=O)c2cc3ccccc3o2)cc1", + "COC(=O)c1cn(CC(=O)Nc2cccc(C)c2C)c2ccccc12", + "CCCCN(c1ccccc1C(=O)O)S(=O)(=O)c1cccc2cccnc12", + "O=C(OC[C@H]1OC[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1", + "CCOC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)/C=C/c1ccc(O)c(O)c1", + "Cn1nccc1[C@H]1CCCC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl", + "CC(C)C(=O)NCC(c1ccccc1Cl)c1c[nH]c2ccccc12", + "Cc1ccc(NC(=O)COc2ccc(Cl)cc2)cc1N1CCCCC1=O", + "COc1ccc(Cl)cc1S(=O)(=O)NC1(c2nc(-c3ccncc3)no2)CCCCC1", + "O=C(c1ccc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)N1CCCCCC1", + "CCOc1ccc(N2CC(CNS(=O)(=O)c3ccccc3C(F)(F)F)CC2=O)cc1", + "O=C(Nc1ccccc1-c1nc2ccccc2[nH]1)C1CCCCC1", + "CC1(C)CC(=O)C2=C(C1)Nc1ccccc1NC2c1ccccn1", + "O=C(NCCCn1ccnc1)C(c1ccccc1)c1ccccc1", + "Cc1[nH]c2ccccc2c1Cc1nc2ccccc2n1CC(C)O", + "O=C(Cc1ccccc1)N1CCC(c2nc3ccccc3[nH]2)CC1", + "CNC(=O)NC(=O)Cn1c2c(c(=O)n3nc(-c4cccc(C)c4)cc13)CCC2", + "Nc1nc(=O)c2c(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c[nH]c2[nH]1", + "NC1=NC(=O)C2C(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)=CN=C2N1", + "CCOc1cccc(OCCN(C)C)c1C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1", + "CCOC(=O)c1cc(S(=O)(=O)N2CCCC2C(=O)Nc2cccc(C(F)(F)F)c2)cn1C", + "CC(=O)Nc1c(C)cc(NC(=O)NC2COc3ccc(F)cc3C2)cc1C", + "CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1", + "O=C(c1ccc(Cc2ccccc2)[nH]1)N1CCCCC1c1ncc[nH]1", + "O=C(NCCc1c[nH]c2ccccc12)c1ccc(NCC2CC2)nc1", + "O=C(c1ccc(-c2ccccc2)[nH]1)N1CCC(Cc2ncc[nH]2)CC1", + "N#Cc1ccc(CCC(=O)NCC2CCCN2c2ccccn2)cc1", + "CCc1c(C)c(C#N)c2nc3ccccc3n2c1NCC1CCCO1", + "CC(C(=O)NC1CCc2cc(Cl)ccc21)N1C(=O)C2CCCCC2C1=O", + "CCOc1cccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(F)cc3)CC2)c1", + "CC(=O)Nc1nc(C)c(-c2cc3c(c(S(C)(=O)=O)c2)C(=O)N([C@@H](C)C2CC2)C3)s1", + "COc1ccc(NC(=O)C2CCCN2C(=O)C(C)NC(=O)c2ccco2)cc1", + "CC(C)(C)c1ccc(C(=O)NCCC(O)c2cccc(Cl)c2)cc1", + "CC1CCCCN1CC(=O)Nc1ccc(F)c(NC(=O)c2cnn(C)c2C(F)F)c1", + "CCC(C)C(NC(=O)NCc1ccccc1)c1nc2ccccc2[nH]1", + "Cc1cccc(NC(=O)C2CCN(c3ccc(C4CC4)nn3)CC2)c1", + "Cc1c(C2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cnn1C", + "CC(=O)Oc1ccc(C)cc1NC(=O)CC1SC(NN=C2CCCCC2)=NC1=O", + "CS(=O)(=O)N1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)c2cccnc2)CC1", + "Cc1sc2nc(C(C)N3C[C@@H](N)[C@H](c4ccccc4)C3)[nH]c(=O)c2c1C", + "CSCCC(NC(=O)NCCc1ccccc1)c1nc2ccccc2[nH]1", + "COc1ccccc1-c1ccc(N2CC(N(C)S(=O)(=O)c3c(C)n[nH]c3C)C2)nn1", + "CCCSc1ncc(Br)c(C(=O)NC(CCSC)C(=O)Nc2cccc(C)c2)n1", + "CCCSc1ncc(Br)c(C(=O)NC(CCSC)C(=O)Nc2ccc(C)cc2)n1", + "COc1cc(C(=O)Nc2cc(C)c(O)cc2C(C)C)cc(OC)c1OC", + "CC(C)c1nccc(NC2CCN(C(=O)CCc3ccccc3)C2)n1", + "O=C(NCC1CCCCC1)c1ccc2ncnc(N3CCCC3)c2c1", + "Cc1nc(N2CCCC2)nc(C)c1NC(=O)CCCc1ccccc1", + "CC1CC(C)CN(S(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)C1", + "Cc1nnc2n1CC(NC(=O)Nc1cccc(CN3CCCCC3=O)c1)CC2", + "O=C(Nc1cnn(Cc2ccncc2)c1)C1CCCN(C(=O)N2CCCC2)C1", + "CC1=CC(=O)[C@@H](O)[C@]2(C)[C@H]3[C@@H](O)[C@H](O)[C@@]4(CO)OC[C@@]35[C@@H](C[C@@H]12)OC(=O)[C@H](O)[C@]54O", + "O=C(Nc1ccc(C(=O)N2CCCCCC2)cc1)C1CCCCC1", + "Cc1ccc(CN2CC(C(=O)NC3CCCCCC3)CC2=O)cc1", + "O=C(Nc1ccccc1NC(=O)C1CCCCC1)C1CCCCC1", + "COc1cc(NC(=O)C2CCN(S(=O)(=O)c3cn(C(C)C)cn3)CC2)cc(OC)c1", + "COc1ccc(C(C)=O)c(OC2OC(COC3OCC(O)(CO)C3O)C(O)C(O)C2O)c1", + "CC(C)C1=CC2=CCC3[C@](C)(CCC[C@@]3(C)C(=O)O)C2CC1=O", + "C=CC1(C)CC2CCC3C(C)(C(=O)O)CCCC3(C)C2=CC1=O", + "C=C1[C@H](O)C[C@H]2[C@@H](/C=C(/C)C(=O)[C@@]3(O)C[C@H](C)[C@H](O)[C@@H]3[C@H]1O)C2(C)C", + "CC/C=C\\CC1C(=O)C=CC1(CCCCCCCC(=O)O)OC(C)=O", + "CC(CCC1(C)C(C)CCC2(C)C(C(=O)O)=CC(=O)CC21)CC(=O)O", + "C=C1CCC2C(C)(C(=O)O)CC(O)CC2(C)C1CC/C(C)=C/C(=O)O", + "C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1CC(O)C1=CCOC1=O", + "CC1C2=CC(=O)OC2(O)CC2C1C(O)CC1C(C)(CO)CCCC21C", + "C/C1=C/C2C(C/C=C(/CO)C(O)C3C(O)C(C)CC3(O)C1=O)C2(C)C", + "CC1CCC2(C)C(CC(O)C(O)C23CO3)C1(C)CCC1=CC(=O)OC1O", + "CC1CCC2(C)C(CC(O)C(O)C23CO3)C1(C)CCC1=CC(O)OC1=O", + "CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\\CCCC(=O)O)[C@@H](O)C[C@H]1O", + "CC1CCC2(CO)C(C(=O)O)=CCCC2C1(C)CCC(CO)CCO", + "CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O", + "O=C1OC2(c3cc(I)c(O)c(I)c3Oc3c2cc(I)c(O)c3I)c2c(Cl)c(Cl)c(Cl)c(Cl)c21", + "COc1ccc(NC(=O)c2ccc(C#N)cc2)c(C(=O)Nc2ccc(Cl)cn2)c1", + "O=c1c(N=Nc2ccc(S(=O)(=O)O)cc2)c(-c2ccc([N+](=O)[O-])cc2)[nH]n1-c1ccccc1", + "O=C(c1n[nH]c2ccccc12)N1CCCC1c1nc(-c2cccc(C(F)(F)F)c2)no1", + "O=C(/C=C/c1ccccc1)NC(NC(=S)Nc1cccc2cccnc12)C(Cl)(Cl)Cl", + "O=C(NCC(c1ccccc1Cl)c1c[nH]c2ccccc12)c1ccco1", + "COc1ccc(-c2nnc(-c3cc(S(=O)(=O)NCc4cccnc4)ccc3Cl)o2)cc1", + "Oc1c(F)cc(-c2cnccc2-c2ccc(N3CCOCC3)cc2)cc1F", + "Cc1ccc(F)c(NC(=O)Nc2ccc(-c3cccc4[nH]nc(N)c34)cc2)c1", + "CCOC(=O)c1cnc2ccc(-c3cncc(NS(=O)(=O)c4ccccc4)c3)cn12", + "CC(NS(=O)(=O)c1ccc(Br)cc1)C(=O)Nc1ccccc1Sc1ccccc1", + "O=C(CN1CCC2(CC1)N=C(c1cccc(F)c1)C(=O)N2)Nc1ccc(F)c(Cl)c1", + "Cc1cc2c(cc1Cl)N(C(=O)Nc1ccc(Oc3cccnc3C)nc1)CC2", + "CC(=O)Nc1cccc(/C(C)=N/NC(=O)c2c(-c3ccccc3Cl)noc2C)c1", + "O=C(NCC(c1ccco1)N1CCc2ccccc21)c1cccc(F)c1", + "CS(=O)(=O)N(CC(=O)Nc1ccc(Oc2ccccc2)cc1)c1ccccc1F", + "COc1ccc(/C=N/NC(=O)c2cccnc2)cc1COc1ccccc1", + "COc1ccc2cc(C(C)C(=O)Oc3ccc(C(N)=S)cc3)ccc2c1", + "Cc1ccc(C(=O)COc2cccc(NC(=O)c3cccs3)c2)cc1C", + "Cc1ccc(C(=O)C(C)Oc2cccc(NC(=O)c3ccco3)c2)cc1", + "O=C(N[C@@H](Cc1ccc2ccccc2c1)C(=O)O)OCc1ccccc1", + "COc1ccccc1-c1nc(CC(=O)N[C@@H](Cc2ccccc2)C(=O)O)cs1", + "COc1cccc(-c2nc(C)c(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)s2)c1", + "COc1cc(NS(=O)(=O)c2ccc3ccccc3c2)ccc1N1CCCC1=O", + "Cc1nc2ccc(NCc3cccc(C(F)(F)F)c3)cc2n(CCNC(=O)CO)c1=O", + "CCCn1c(=O)c2[nH]c(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)nc2n(CC)c1=O", + "COc1cccc(Nc2nc(Nc3cccc(C(F)(F)F)c3)nc(N3CCOCC3)n2)c1", + "O=C(NCc1ncccc1F)c1coc(CCNCCc2nc3ccccc3[nH]2)n1", + "CC(=O)c1cccc(Nc2nc(Nc3cccc(F)c3)nc(N3CCOCC3)n2)c1", + "CC1(C)CC(=O)C=C(Nc2ccc3c(c2)Cc2ccccc2-3)C1", + "Cc1cc(C)c(-c2c(O)c3cccc4c3n(c2=O)CCC4)c(C)c1", + "CCOC(=O)C1=C(CC)NC2=C(C(=O)CCC2)C1c1cc2c(cc1Br)OCO2", + "O=C(NCCS(=O)(=O)N1CCN(c2ccccc2F)CC1)c1cc2ccccc2o1", + "Cc1c(NC(=O)c2ccc3c(c2)CCO3)cccc1C(=O)N1CCOCC1", + "CCOc1ccc2oc(C)c(C(=O)Nc3ccc(N(C)C(C)=O)cc3)c2c1", + "COc1cccc2ccn(CCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)c12", + "C[C@H](NC(=O)CCn1ccc2ccc(OCc3ccccc3)cc21)C(=O)O", + "Cc1ccc(C)c(OCC(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)c1", + "COc1cc2c(cc1C(=O)NCCc1c[nH]c3ccccc13)OCCCO2", + "O=C(CCCNC(=O)N1CC(=O)Nc2ccccc21)NCc1ccc2c(c1)OCO2", + "CC(C)(C)NC(=O)Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2ncccc21", + "C/C=C/C1=CC2=CC(=O)C(C)(O)C(OC(=O)c3c(C)cc(O)cc3O)C2CO1", + "CCCCC[C@H](OC)c1c(O)cc2c(c1O)C(=O)c1c(O)cc(O)cc1C2=O", + "COCC1OC(=O)c2coc3c2C1(C)C1=C(C3=O)C2CCC(=O)C2(C)CC1O", + "CC(C)CC(=O)NCC(c1ccccc1Cl)c1c[nH]c2ccccc12", + "CC(C)(C)c1ccc(C2CC2C(=O)N/N=C/c2cccc(F)c2)cc1", + "CC(c1ccccc1F)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1", + "Cc1cc(NC(=O)c2cccc(F)c2)sc1C(=O)N1CC(C2CCOCC2)C1", + "CC1CN(C(=O)NCc2ccc(-n3ccnc3)nc2)CC(c2ccccc2)O1", + "Cc1nc2c(cc1C(=O)NC(C)c1ccc3c(c1)CCC(=O)N3)c(C)nn2C", + "Cc1cnccc1CCNC(=O)Nc1cccc(-c2n[nH]c3c2COCC3)c1", + "O=C(c1ccc2nc[nH]c2c1)N1CCC(Cn2nc3c(cc2=O)CCC3)CC1", + "CCOc1cc(Nc2nc(=O)[nH]nc2C)c(OCC)cc1NC(=O)c1ccccc1", + "CCCn1c(=O)c2sc(N3CCCC3)nc2n(CC(=O)Nc2cc(Cl)ccc2C)c1=O", + "O=C(NC1C[C@@H]2C[C@H]1CN2S(=O)(=O)c1ccc2c(c1)CCCC2)c1cccs1", + "Nc1nc(CC(=O)Nc2ccc(CCNC[C@H](O)c3ccccc3)cc2)cs1", + "Nc1nc(CC(=O)Nc2ccc(CCNCC(O)c3ccccc3)cc2)cs1", + "CCc1nc(-c2cc(S(=O)(=O)NCC(=O)NC3CCCc4ccccc43)c(C)s2)no1", + "NC1(C(=O)N[C@@H](CCO)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1", + "O=C(COc1ccccc1)N1CCC(CNS(=O)(=O)Cc2cccc(F)c2)CC1", + "CCNC(=O)Nc1nc2c([C@H]3CCCO3)c(F)c(-c3cnc(C(C)(C)O)nc3)cc2[nH]1", + "COC1CCCCC1C(=O)NCc1ccc(C(=O)Nc2ccncc2)cc1", + "Cc1nc(C)c(-c2ccc(C3CCC(CC(=O)O)CC3)cc2)nc1C(N)=O", + "O=C(CC1(Cn2cccc2)CCCCC1)Nc1ccc2c(c1)OCC(=O)N2", + "COc1cccc(NC(=O)NCC#CCN(C)Cc2ccccc2)c1OC", + "CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCN(S(C)(=O)=O)C3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O", + "CC(C)(C)CC(C)(C)c1ccc(O)c(Cc2ccc(Cl)cc2Cl)c1", + "O=C(NC1CCc2nc[nH]c2C1)NC1C2CCC1Cc1ccccc1C2", + "Cn1nc2c(c1NC(=O)C1CCCN(C(=O)Cc3ccccc3)C1)CCC2", + "O=C(CCCc1c[nH]c2ccccc12)N[C@@H]1CC(Cn2ccnc2)C[C@H]1O", + "CC(=O)Nc1cn[nH]c1C1CCCN(C(=O)C2CCCc3ccccc32)C1", + "Cn1cc(C(=O)NCCC2C(=O)Nc3ccccc32)c(C2CCCCC2)n1", + "CC1CCC(N2CC(C(=O)Nc3cn[nH]c3-c3ccccc3)CC2=O)CC1", + "Cc1cccc(C)c1CNc1cc(C(=O)NCCO)cn2c(C)c(C)nc12", + "CCC(C)OC(=O)c1c(N)n(C2CCCCC2)c2nc3ccccc3nc12", + "O=C(CCCCCCCCc1ccccc1)c1c(O)cc(O)cc1O", + "O=C(CCCCCCCCc1ccc(O)cc1)c1c(O)cccc1O", + "COc1c(C(C)C)cc(O)c2c1CC[C@H]1C3=C(CC[C@]21C)C(=O)OC3", + "COc1c2cc(c(O)c1OC)CCCCC(O)CCc1ccc(O)c-2c1", + "COc1c2cc(c(O)c1OC)-c1cc(ccc1O)CCC(O)CCCC2", + "O=C(CCCCCCCCc1ccc(O)c(O)c1)c1c(O)cccc1O", + "Cc1cc(NC(=O)CNC2CCCC23CCOCC3)n(-c2ccc(F)cc2)n1", + "CCOC(=O)c1c(C)[nH]c(C(=O)N2CCCC(C(=O)NCc3ccco3)C2)c1C", + "CC1(C)CN(C(=O)Cc2ccc(-n3cnnn3)cc2)C[C@]2(C[C@@H]3CC[C@H]2C3)O1", + "CC1CN(c2ccc(NC(=O)c3ccc(N4CCOCC4)nc3)cn2)CC(C)O1", + "COc1cccc(NC(=O)N2CCCC(N(C)c3ncnc(C(C)C)c3F)C2)c1", + "CC(=O)c1cccc(S(=O)(=O)NCC2CCN(Cc3cc(C)oc3C)CC2)c1", + "CC(C)(C)n1nc2c(c1NC(=O)c1ccc(S(=O)(=O)N3CCCCC3)cc1)CSC2", + "Cc1c2cc(c(C(=O)O)c1C)OC1OC(C(O)C(O)C1O)C(O)C(O)C1OC(O2)C(O)C(O)C1O", + "CC(C)CN1CC(C(=O)NCC2(c3ccc(Br)cc3)CCOCC2)CC1=O", + "CC(C)C(=O)N1CCC(C(=O)NC2(c3ccc(F)cc3)CCOCC2)CC1", + "Cc1cc2c(cc1S(=O)(=O)N1CCCC1C(=O)N1CCCCCC1)OC(C)C(=O)N2", + "CCc1noc(NC(C)=O)c1-c1ccc(OC)c(S(=O)(=O)NC2CCCCCC2)c1", + "CC(C)S(=O)(=O)NC[C@H](C)c1ccc(-c2ccc(CCNS(C)(=O)=O)cc2)cc1", + "CN(CC1CCN(C(=O)Nc2ccccc2)CC1)C(=O)CCN1CCCC1=O", + "Cc1cc(-c2ccc(S(=O)(=O)N3CCC(C(=O)NC4CCCCCC4)CC3)o2)n[nH]1", + "CC(C)CN1CCCC(C(=O)NCC(Nc2ncnn3cccc23)C2CC2)C1", + "C/C1=C\\CCC(C)CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3OC1=O)[C@@H](O)[C@H](O)[C@H]2O", + "C/C1=C\\CC[C@H](C)CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(COC1=O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O", + "C[C@@H](O)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)O", + "Cc1[nH]c2ccc(F)cc2c1-c1nc2c3cccnc3c3ncccc3c2[nH]1", + "O=C(O)c1cccc(NC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2)C3=O)c1", + "COc1ccc(OCC(=O)Nc2ccc3c(=O)c4cccc(Cl)c4oc3c2)cc1", + "Cc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)NCC(=O)NCC(F)(F)F", + "C[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1", + "C[C@@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1", + "CS(=O)(=O)c1ccc(F)c(C(=O)Nc2ccc(-c3nc(-c4ccccc4)n[nH]3)cc2)c1", + "O=C(NCc1ccc(Cl)cc1)c1ccccc1C(=O)NCc1ccc(Cl)cc1", + "Cc1[nH]n(-c2nc(-c3ccc(F)cc3)cs2)c(=O)c1CCC(=O)Nc1ccccc1F", + "Cc1csc(NC(=O)c2cn(Cc3cccc(F)c3)nc2OCc2cccc(F)c2)n1", + "Cc1cc(F)c(Nc2ncnc3cc(OCc4ccccc4)ccc23)cc1O", + "CCN1C(=O)c2cccnc2Sc2cc(C(=O)NCc3cccc(F)c3)ccc21", + "O=C(CC(c1ccccc1)c1ccccc1)Nc1nc2ccccc2s1", + "O=C(Cc1cccc2ccccc12)NCc1cncc(-c2ccsc2)c1", + "CN(C)c1ccc(NC(=O)c2cccc(N3C(=O)c4cccnc4C3=O)c2)cc1", + "COc1ccc(-c2ccc(=O)n(CCCC(=O)Nc3ccc(F)c(C(F)(F)F)c3)n2)cc1", + "Nc1cc(F)ccc1NC(=O)c1ccc(CNC(=O)/C=C/c2cccnc2)cc1", + "O=C(Cn1cnc(-c2ccc(F)cc2)cc1=O)NCCc1c[nH]c2ccccc12", + "Cc1ccccc1-c1cccc(COc2ccc(OCC(=O)O)c(F)c2)c1", + "O=C(c1c[nH]c(=O)n(Cc2ccccc2F)c1=O)N1CCN(c2ccccc2Cl)CC1", + "O=C(Cn1nc2c(c1NC(=O)COc1ccc(Cl)cc1)CSC2)NCc1ccc(F)cc1", + "O=C1C(=O)N(CC2CCCO2)C(c2ccc(O)cc2)C1=C(O)c1ccc(Cl)cc1", + "Cc1ncc(OC[C@@]2(c3cccc(F)c3)C[C@H]2C(=O)Nc2ccc(F)cn2)c(C)n1", + "CS(=O)(=O)c1cccc(CNc2nc(Nc3ccc4c(c3)CCC(=O)N4)ncc2C(F)(F)F)c1", + "Cc1cc2cc(Nc3ccnc(Nc4ccc5[nH]c(C)cc5c4)n3)ccc2[nH]1", + "COc1ccc(-c2cc(=O)c3c(O)cc(OC4OC(C(=O)O)C(O)C(O)C4O)cc3o2)cc1O", + "COc1c(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccc(O)cc3)cc(=O)c2c1O", + "COc1c(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccccc3O)cc(=O)c2c1O", + "COC(=O)[C@H]1O[C@@H](Oc2cc3oc(-c4ccc(O)cc4)cc(=O)c3c(O)c2O)[C@H](O)[C@@H](O)[C@@H]1O", + "CC(C)n1ccc2c(NC(=O)c3cn(C)c(=O)c4ccccc34)cccc21", + "CC(C)(C)c1ccc(C(=O)Nc2cccc(-c3ccc4nncn4n3)c2)cc1", + "O=C(c1cn(-c2cc(Nc3ccccc3)ncn2)cn1)N1CCN(c2ncccn2)CC1", + "O=C(Cc1nnc(-c2cnc(NC3Cc4ccccc4C3)nc2)o1)N1CCc2n[nH]nc2C1", + "Cc1cc(O)c2c(C)c(CC(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)c(=O)oc2c1", + "COc1cc(NC(=O)c2cc(=O)c(OCc3ccccc3)co2)cc(OC)c1OC", + "O=C(CN1CCC2(CC1)N=C(c1ccc(Br)cc1)C(=O)N2)NCc1ccccc1Cl", + "O=C(CCCc1ccc2[nH]c(=O)[nH]c2c1)N1CC2(CCC2)c2c(F)cccc21", + "O=C(NCc1c[nH]c(=O)c2ccccc12)N1CCCCC1c1ccc(F)cc1", + "O=C(CCCN1CC=C(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1", + "COCCn1cc(C(=O)NCCc2c[nH]c3ccc(F)cc23)c2ccccc21", + "NS(=O)(=O)c1ccc(CCNC(=O)C(Sc2ccccc2)c2ccccc2)cc1", + "COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c2c(=O)c(O)c(-c3ccc(O)c(O)c3)oc12", + "C[C@H](CSC(=O)c1ccccc1)C(=O)N1C[C@@H](Sc2ccccc2)C[C@H]1C(=O)O", + "O=C(NC1CCN(C(=O)C2NCCOc3ccccc32)CC1)c1ccc(F)cc1", + "Cc1cc2c(F)c(Oc3ncnn4cc(OC[C@@H](C)OC(=O)[C@H](C)N)c(C)c34)ccc2[nH]1", + "COc1cc(OC)cc(N2CCN(C(=O)Nc3nc4cc(F)ccc4nc3OC)CC2)c1", + "CCOC(=O)c1c(C)[nH]c(C(=O)CSc2cc(C)c3ccc(OC)cc3n2)c1C", + "CSCC[C@H](NC(=O)Cn1ccc2cc(OCc3ccccc3)ccc21)C(=O)O", + "CSCC[C@H](NC(=O)Cn1ccc2ccc(OCc3ccccc3)cc21)C(=O)O", + "Cc1ccc(N(Cc2ccc(C(=O)NCc3ccco3)cc2)S(C)(=O)=O)cc1C", + "CCCc1cnc2c(c1SCC(=O)Nc1ccc3c(c1)OCCO3)c(=O)n(C)c(=O)n2C", + "Cc1cc(N2CCCCC2)cc(C)c1-c1csc(NC(=O)c2ccncc2)n1", + "COc1cc(N2CCOCC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2NS(C)(=O)=O)n1", + "COCCOC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3c(C)cc(C)cc3C)cc12", + "CC/C=C\\[C@H](O)[C@H](O)C1=C(C)C(=O)[C@]2(O1)C(=O)N[C@@](OC)(C(=O)c1ccccc1)[C@@H]2O", + "CC/C=C/C(O)C(O)C1=C(C)C(=O)C2(O1)C(=O)NC(OC)(C(=O)c1ccccc1)C2O", + "Cc1cc(OC(=O)c2c(C)c(C)c(O)c(C)c2O)cc(O)c1C(=O)NC(C(=O)O)C(C)O", + "O=C([C@@H]1CCCN(c2ccc3[nH]c(C4(n5cc(Cl)cn5)CC4)nc3n2)C1)N1CCCC1", + "Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1", + "CCOc1ccccc1C(=O)N1CCCC1C(=O)NCCc1ccc(O)cc1", + "COC(=O)CCCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C)cc1", + "CCOc1ccc(CC(=O)Nc2ccc(N3CCCCC3=O)c(OC)c2)cc1", + "CCCOc1ccc(CNC(=O)C2CC(=O)N(c3ccc(OC)cc3)C2)cc1", + "CCOc1cc(/C=N/NC(=O)CC2(C)OCCO2)ccc1OCc1ccccc1", + "COC(=O)C(Cc1ccccc1)NC(=O)CCCNC(=O)c1cccc(OC)c1", + "O=C(c1ccnn1C1CCCC1)N1CCC(c2c[nH]c3ccccc23)CC1", + "Cc1ccc(N(C)S(=O)(=O)c2cc(-c3[nH]ncc3C(=O)N3CCCCC3)oc2C)cc1", + "Cc1oc(-c2[nH]ncc2C(=O)N2CCCC2)cc1S(=O)(=O)NCCCc1ccccc1", + "Cc1cccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc(-c4cc(C)[nH]n4)o3)CC2)c1", + "COc1cc(C(=O)OCc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c2)cc(OC)c1O", + "O=C(OC1C=C(CO)C2C(OC3OC(CO)C(O)C(O)C3O)OC=CC12O)c1ccc(O)cc1", + "O=C(O[C@H]1[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@@]2(CO)O[C@@H]12)c1ccc(O)cc1", + "CC(C)(C)c1ccc(NC(=O)NCC2CC(=O)N(c3ccccc3)C2)cc1", + "Cc1ccc2c(C(=O)N3CCCCCC3)cc(NC(=O)C3CCC3)cc2n1", + "NC(=O)c1ccccc1Oc1ccc(NC(=O)NC(CCO)C2CCOCC2)cc1", + "CCCCc1cc(=O)oc2c(C)c(OC(C)C(=O)N[C@@H](CCC(=O)O)C(=O)O)ccc12", + "CCc1ccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)cc1", + "CCCCC(NC(=O)C(C)Oc1ccc2c(CCC)cc(=O)oc2c1C)C(=O)O", + "CCCc1cc(=O)oc2c(C)c(OC(C)C(=O)N[C@H](C(=O)O)[C@H](C)CC)ccc12", + "NC(=NCCCCCCN=C(N)/N=C(\\N)Nc1ccc(Cl)cc1)/N=C(\\N)Nc1ccc(Cl)cc1", + "CC1(C)CC(=O)C=C(NCCN2CCN(C(=O)Cc3ccc(Cl)cc3)CC2)C1", + "C=CC/C=C\\C/C=C\\CCCCCCCc1cccc(O)c1C(=O)O", + "CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCCN2CCC[C@@H](C(=O)O)N2C1=O", + "CCn1c(=O)[nH]c2cc(C(=O)N(C)C3CCN(C4CCN(C)CC4)C3)ccc2c1=O", + "Cc1ncc(COP(=O)(O)O)c(CN(CCN(CC(=O)O)Cc2c(COP(=O)(O)O)cnc(C)c2O)CC(=O)O)c1O", + "CCCSc1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)NC1CCCCC1", + "COC(=O)CCCNC(=O)C(CC(C)C)NC(=O)c1ccc(C(C)(C)C)cc1", + "COC(=O)C(CC(C)C)NC(=O)CCCNC(=O)c1ccc(C(C)(C)C)cc1", + "CCCCCC/C=C\\CCCCCCCc1cccc(O)c1C(=O)O", + "CCCCCCCCCCCCCCCCC(C(=O)O)C(O)(CC(=O)O)C(=O)O", + "N#Cc1c(-c2ccccc2)nc2n[nH]c(-c3ccc(Cl)c(C(F)(F)F)c3)c2c1C1CC1", + "O=C(/C=C/c1cncc(F)c1)c1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O", + "Nc1nccc(Oc2ccc(NC(=O)c3c[nH]cc(-c4ccc(F)cc4)c3=O)cc2F)c1Cl", + "CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(F)(C(F)(F)F)C(F)(F)F)ccc3F)cc2)ccn1", + "COC(=O)Nc1cc(NC(=O)c2ccc3c(=O)n(-c4ccccc4)c(=O)[nH]c3c2)ccc1F", + "COc1cccc(C(=O)Nc2oc3ccccc3c(=O)c2-c2ccccc2)c1", + "CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(Cl)c(-c3ccccc3OC(F)(F)F)c(Cl)c2)cc1", + "CS(=O)(=O)CC(=O)N1CC2(C1)OCc1cc(C3=NO[C@@](c4cc(Cl)c(F)c(Cl)c4)(C(F)(F)F)C3)ccc12", + "CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F", + "O=C(O)COc1ccccc1C(Nc1ccccn1)c1cc(Cl)c2cccnc2c1O", + "O=C(Nc1ccc2c(c1)OCCO2)c1ccc(CNS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1", + "Cc1nn(-c2ccc(Nc3ccc(NC(=O)c4c(F)cccc4F)cc3)nn2)c(C)c1C", + "COc1cccc(C=NNC(=O)COc2ccc(Cl)cc2)c1OCc1ccccc1", + "Cc1ccc(-c2ccc(F)cc2COc2ccc(CCC(=O)O)cc2)cc1", + "O=C(O)C[C@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21", + "C/C(CC(=O)Nc1cccc(Cl)c1C)=N\\NC(=O)COc1ccc2ccccc2c1", + "O=C(O)CC1CCC(c2ccc(NC(=O)c3nnc(Nc4ccc(F)c(F)c4)o3)cc2)CC1", + "CCc1ccc(C(=O)Nc2cccc(NC(=O)c3ccc(CC)cc3)n2)cc1", + "CC(C)n1cc(C(=O)NCCc2c[nH]c3ccccc23)c2ccccc2c1=O", + "CCc1ccc(-c2csc(Nc3ccc(S(=O)(=O)Nc4cc(OC)nc(OC)n4)cc3)n2)cc1", + "O=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1cc2cc(F)ccc2[nH]1", + "COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1", + "COc1cc2c(cc1OC)C1(O)C(=O)c3c(O)cc(O)c(CC=C(C)C)c3OC1CO2", + "O=C(NC(Cc1ccccc1)C(=O)N1CCCC1)C(O)C(O)c1nc2ccccc2s1", + "O=c1[nH]c2c(c3ccccc13)Cc1cc(S(=O)(=O)NCCCN3CCOCC3)ccc1-2", + "Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1", + "CCc1noc(NC(C)=O)c1-c1ccc(C)c(S(=O)(=O)N2CCCc3ccccc32)c1", + "CC(C)N1CCCn2cc(S(=O)(=O)Nc3ccc(Oc4ccccc4)cc3)cc2C1=O", + "CC(C)=CCCC1(C)C=Cc2c(c(C)cc3c2[nH]c2ccccc23)O1", + "O=C(c1ccccc1Cl)N1CCC2(CC1)Nc1cccnc1N=C2NC1CCCC1", + "C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1", + "CSCC[C@H](NC(=O)CCn1ccc2ccc(OCc3ccccc3)cc21)C(=O)O", + "COc1cccc(C(CNS(=O)(=O)c2cccc3ccccc23)N2CCOCC2)c1", + "CCOC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccccc3)CC2)nc1C", + "Cc1cc2c(cc1C(=O)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C", + "O=C(NC1CCN(C(=O)CCc2ccccc2)CC1)c1cc(C2CC2)[nH]c(=O)c1", + "CCc1ccccc1N1CC(C(=O)Nc2ccc(CC(=O)N(C)C)cc2)CC1=O", + "COc1ccc(CCNC(=O)[C@H](NC(=O)c2cc3ccccc3[nH]2)C(C)C)cc1", + "CC(C)(C)c1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)N2CCOCC2)cc1", + "CN(C)c1cccc2c(S(=O)(=O)Nc3ccc(NC(=O)C(C)(C)CO)cc3)cccc12", + "CC1CC(C)CN(C(=O)C2CCCc3sc(NC(=O)c4ccc5c(c4)OCO5)nc32)C1", + "CCc1noc(NC(C)=O)c1-c1ccc(C)c(S(=O)(=O)Nc2c(C)cc(C)cc2C)c1", + "CCNC(=O)C1Cc2ccccc2N1C(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1", + "CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2c(C)cccn2c1C(=O)N/N=C/c1ccccc1", + "CCC(=O)NNC(=O)c1ccc(-n2nnnc2C2(Nc3ccccc3)CCCCC2)cc1", + "CC(C)n1cnc2c(NCc3nc4c(F)c(F)ccc4[nH]3)nc(N3CCCC[C@H]3CCO)nc21", + "CN(C)c1ccc(/C=N/NC(=O)C2CC2C(=O)N/N=C/c2ccc(N(C)C)cc2)cc1", + "COc1ccc(CCC(=O)Nc2cnn(-c3ncncc3N3CCC(C)CC3)c2)cc1", + "CCC(C)n1nnc2cc(S(=O)(=O)N(C)CC(=O)NCCc3c[nH]c4ccccc34)ccc21", + "CCCCN1CCC(N(Cc2ccccc2)C(=O)Nc2ccc(Cl)c(Cl)c2)CC1", + "CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C", + "C/C=C/C=C/C=C/C(=O)OC1C=C(C=O)C(O)(C(=O)O)C2(C)CCCC(C)(C)C12", + "C/C(=C\\Cc1c(O)c(Cl)c(C)c(C=O)c1O)C(O)CC1(C)C(C)CCC(=O)C1C", + "CC1CCC2C(C)(C)C(O)CCC2(C)C12Cc1c(O)cc3c(c1O2)C(N)=NC3", + "COc1cc(/C=C/C(=O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@]2(CO)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O", + "CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O", + "CC(C)(C)OC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C", + "CCC(C)C(CC(O)CC(=O)O)OC(=O)CC(O)CC(OC1OC(CO)C(O)C1O)C(C)CC", + "CC(=O)Oc1cc2c(cc1Cl)C(c1ccccc1C(=O)O)c1cc(Cl)c(OC(C)=O)cc1O2", + "COc1cc2[nH]c(C)c(-c3ccc(Oc4ccc(OC(F)(F)F)cc4)cc3)c(=O)c2cc1Cl", + "COc1cc2nccc(Oc3ccc(NC(=O)Nc4ccc(F)cc4F)c(F)c3)c2cc1OC", + "O=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3SCc3c2ccc(F)c3F)[C@@H]2COCCN12", + "Cn1ccc(-c2cncc(CNc3cc(C(=O)Nc4cccc(OC(F)(F)F)c4)ccc3F)c2)n1", + "O=C(NCc1ccco1)c1cccc(Nc2c(-c3ccccc3)nc3cnccn23)c1", + "COc1nc(-c2ccc3c(c2)OCO3)n(-c2ccc(NC(=O)CSc3ccccc3)cc2)n1", + "Cc1ccn2c(C(=O)N/N=C/c3cn(-c4ccccc4)nc3-c3cccs3)c(C)nc2c1", + "COc1ccccc1CC(=O)N1CCc2c(nc3cc(-c4ccccc4Cl)[nH]n3c2=O)C1", + "O=C(O)c1ccc2c(c1)nc(NC(=O)c1ccccc1)n2CCCc1ccccc1", + "COc1ccccc1Oc1c(NS(=O)(=O)/C=C/c2ccccc2)nc(-c2ncccn2)nc1OC", + "COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C(F)(F)F)on4)c3)c2cc1OC", + "CCc1ccc2nc(-c3cccc(OC)c3)cc(C(=O)NCc3ccco3)c2c1", + "CC(C)CC(C(=O)Nc1ccc2ccccc2c1)N1C(=O)c2ccccc2C1=O", + "Cc1ccc(-c2cccc(CNC(=O)Nc3cccc(N4C(=O)CNC4=O)c3)c2)cc1", + "C[C@@H](NC(=O)OCc1ccccc1)c1ccc(C(=O)Nc2ccnc3[nH]ccc23)cc1", + "CC(Oc1ccccc1)C(=O)N1CCc2c(nc3cc(-c4ccccc4)[nH]n3c2=O)C1", + "Cc1ccc(NC(=O)c2ccc(S(=O)(=O)C(C)C)cc2)c(C(=O)c2ccccc2)c1", + "CC(=O)Nc1ccc(NC(=O)C2CCCN(c3ccc(-c4ccc(Cl)cc4)nn3)C2)cc1", + "COc1cc(Nc2nc3c(s2)CCCC3c2ccccc2)ccc1-n1cnc(C)c1", + "CC(=O)N1CCN(c2ccccc2CNC(=O)c2c(-c3ccccc3Cl)noc2C)CC1", + "CN(c1ccccc1)c1ccc2c(c1)CCC[C@H]2CNc1cnccc1C(=O)O", + "CC(C)Cn1cc(C(=O)NCCc2c[nH]c3ccccc23)c2ccccc2c1=O", + "Cc1nnc(-c2ccc3ccn(CC(=O)Nc4cccc(CN5CCCC5)c4)c3c2)o1", + "CC(=O)N1CC(C)(C)c2ccc(NC(=O)c3cccnc3NCc3ccncc3)cc21", + "CC1Cc2ccccc2N1C(=O)C1CCN(C(=O)c2cc(-c3ccncc3)n[nH]2)CC1", + "CCCc1cc(=O)oc2cc(OC(C)C(=O)N[C@@H](Cc3ccccc3)C(=O)O)ccc12", + "Cc1c(C)c2ccc(OC(C)C(=O)N[C@@H](Cc3ccccc3)C(=O)O)c(C)c2oc1=O", + "CCCc1cc(=O)oc2c(C)c(OCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)ccc12", + "CCc1cc(=O)oc2c(C)c(OC(C)C(=O)N[C@@H](Cc3ccccc3)C(=O)O)ccc12", + "CC1c2cc3c(cc2C2(CCCC2)CN1C(=O)Nc1ccc(F)c(C(N)=O)c1)OCCO3", + "CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21", + "O=C(CN1CCC2(CC1)NC(=O)N(Cc1ccc(F)cc1)C2=O)NCCc1ccccc1", + "COc1ccc(-c2ccc(N3CCN(C(=O)Nc4cc(OC)cc(OC)c4)CC3)nn2)cc1", + "Cc1c(C)c2c(c(C)c1O)CCC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)O2", + "COc1cc(-c2cc(OP(=O)(O)O)cc(-c3cc(OC)c(OC)c(OC)c3)c2)cc(OC)c1OC", + "COc1cc(C2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CCC3)cc(Cl)c1O", + "Cc1cc(C)c2c(=O)cc(C(=O)NCC(c3cccs3)N3CCCCCC3)oc2c1", + "Cc1ccc(S(=O)(=O)NCC(c2cccc3ccccc23)N2CCOCC2)cc1C", + "COCCn1c(NC(=O)C2(C)CCCN(C(=O)c3ccccc3)C2)nc2ccccc21", + "CCOc1ccccc1C(=O)N1CCCC1C(=O)NCc1nc2ccccc2n1CC", + "CC1(C)Oc2ncnc(N)c2N=C1c1ccc(C23CCC(CC(=O)O)(CC2)CC3)cc1", + "O=C(OC[C@@]1(O)CO[C@@H](O[C@H]2[C@H](Oc3ccc(O)cc3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H]1O)c1ccc(O)cc1", + "O=C(/C=C/c1ccc(O)c(O)c1)O[C@H]1[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@@]2(CO)O[C@@H]12", + "COc1cc(C(=O)OCC2=CCC3C(C(=O)O)=COC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C23)ccc1O", + "COc1c(O)cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c1CCC(C)(C)O", + "COc1c(O)cc2oc3cc(O)c(CCC(C)(C)O)c(O)c3c(=O)c2c1CC=C(C)C", + "CCCC(NC(=O)Cc1ccc(-n2cnnn2)cc1)C(=O)Nc1cccc(N2CCCC2)c1", + "O=C(NCCn1ncc2c(N3CCCCCC3)ncnc21)C1CC(=O)N(c2ccccc2)C1", + "CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC(CC(=O)NCc3ccccc3Cl)CC2)c1C", + "CC(C)(C)Cc1[nH]nc2c1[C@@](C)(c1ccccc1)C1=C(CC(C)(C)CC1=O)N2", + "CC(C)(C)CC1=C2C(=NC3=C(C(=O)CC(C)(C)C3)[C@@]2(C)c2ccccc2)NN1", + "CC1C(O)C(O)C2C(C(=O)OCCc3ccc(O)cc3)=COC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C12", + "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", + "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C", + "Fc1ccccc1-c1nc2ccn(Cc3ccc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)nn3)cc-2n1", + "CC(F)(F)c1cc(F)ccc1-c1sc2cc(O)ccc2c1Oc1ccc(/C=C/C(=O)O)cc1", + "Cc1ccc(-c2n[nH]c3c2C(c2cccc(O)c2)N(c2ccc(C(=O)O)cc2)C3=O)cc1", + "Cn1cc(C2C(=O)N=C(c3ccccc3)NN2C(=O)c2ccccc2)c2ccccc21", + "CN1CC(c2ccc(Cl)cc2)[C@H](C(=O)c2ccccc2)[C@]12C(=O)Nc1ccccc12", + "CCn1c(=O)[nH]c2cc(C(=O)Nc3ccc(C(=O)NCc4ccc(F)cc4)cc3)ccc2c1=O", + "Cc1sc(C)c(C(=O)NC2(c3ccc(C(=O)O)cc3)CC2)c1Cc1ccc(C(F)(F)F)cc1", + "COc1cccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2cc3ccccc3o2)c1", + "CN1CCc2c(sc(NC(=O)c3cc(-c4ccccc4)nc4ccccc34)c2C(N)=O)C1", + "O=S(=O)(N[C@H]1CCC[C@@H](N2c3ccccc3Oc3ccccc32)[C@@H]1O)c1ccc(OC(F)(F)F)cc1", + "O=S(=O)(N[C@@H]1CCC[C@H](N2c3ccccc3Oc3ccccc32)[C@H]1O)c1ccc(OC(F)(F)F)cc1", + "O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2ccccc2)cc1", + "CCN1C(=O)c2cc(NC(=O)NCc3ccc(OC)c(OC)c3)ccc2Oc2ccccc21", + "CCOC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(NC(=O)c2ccco2)c1", + "CCOc1nc2ccccc2n1Cc1ccc(NC(=O)N2CC(c3cccnc3)C2)cc1", + "O=C(CC1(n2cccc2)CCSCC1)NC(c1ccccc1)c1nc2ccccc2[nH]1", + "Cc1cnc(-c2ccc(OC(F)(F)F)cc2)n1Cc1ccccc1OCCC[C@@H](C)CC(=O)O", + "CCCC(NC(=O)/C(C#N)=C/c1nc(Cl)ccc1Cl)c1ccc(OCCN2CCOCC2)cc1", + "CCCc1nn2c(c1-c1ccc(OC)c(S(=O)(=O)Nc3ccc(CC)cc3)c1)NC(=O)CCC2=O", + "COc1c(CC(=O)c2cc3c(cc2O)OC(C)(C)C(O)C3)ccc2c1C=CC(C)(C)O2", + "COc1cc2oc3cc(O)c(OC)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C", + "CC(C)=CCc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)C(c1ccc(O)cc1O)CO2", + "CC(C)=CCC/C(C)=C/Cc1c(O)cc2c(c1O)C(=O)[C@H](O)[C@@H](c1ccc(O)cc1)O2", + "CC(C)=CCc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)CC(c1cc(O)cc(O)c1)O2", + "CC(C)=CCC/C(C)=C/Cc1c(O)cc2c(c1O)C(=O)CC(c1ccc(O)c(O)c1)O2", + "COc1cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c(CC=C(C)C)c1OC", + "CNC(=O)O[C@H]1COc2ccc(N3CCN(C4COC4)CC3)cc2[C@@H]1NC(=O)c1ccc(F)cc1", + "CC(C)OCCCN1CC2=C(C1=O)C(c1ccc(OCc3ccccc3)cc1)NC(=O)N2", + "COc1ccc(Nc2cc(C(=O)N3CCCC(C)C3)nc3cc(OC)c(OC)cc23)cc1", + "CCOC(=O)CC1=CC(=O)N(CC(=O)NCc2ccc(OC)cc2)c2cc(C)c(C)cc2N1", + "COc1c(CC=C(C)C)c(O)c2c(=O)c3cccc(O)c3n(C)c2c1CC=C(C)C", + "CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2=CN1CCCC(=O)O", + "CCCCCc1cc2cc(O)cc(Oc3c(O)cc(O)cc3CCCCC)c2c(=O)o1", + "O=C(CCc1ccc(O)cc1)CC(CCc1ccc(O)cc1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O", + "CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2[nH]ncc2c1)c1ccc(F)cc1Cl", + "Cn1cnc(-c2cc3nccc(Oc4ccc(NC(=S)NC(=O)Cc5ccccc5)cc4F)c3s2)c1", + "C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21", + "O=C(CCn1ccc2ccccc21)NC(Cc1ccccc1)c1nc2ccccc2[nH]1", + "Cc1ccc(CSC2=Nc3ccccc3C3=NC(CC(=O)NCc4cccs4)C(=O)N23)c(C)c1", + "Cc1cc(O)cc(C)c1C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O", + "CC(NC(=O)C(Cc1ccccc1)Cc1ccccc1)c1ccc2c(c1)CC(=O)N2", + "CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(C#N)cc4)cc3)nc2n(CCC)c1=O", + "COc1ccc(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O)(C(=O)O)C[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)cc1O", + "COc1cc(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)ccc1O", + "O=C(CC(c1ccccc1)c1ccccc1)NCCS(=O)(=O)N1CCc2ccccc2C1", + "CC(=O)N1CCC2(CC1)CC(=O)c1ccc(OCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)cc1O2", + "O=C(CCCCCNC(=O)c1cnccn1)NC(Cc1ccccc1)c1nc2ccccc2[nH]1", + "O=c1cc(-c2ccccc2)oc2c(C3OCC(O)C(O)C3O)c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12", + "O=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@H](CO[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12", + "O=c1cc(-c2ccccc2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c12", + "O=c1cc(-c2ccccc2)oc2c([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12", + "O=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@H](CO[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12", + "O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12", + "O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c12", + "O=c1cc(-c2ccc(O)cc2)oc2c(C3OC(CO)C(O)C(O)C3O)c(O)c(C3OCC(O)C(O)C3O)c(O)c12", + "O=c1cc(-c2ccc(O)cc2)oc2cc(OC3OC(CO)C(O)C(O)C3OC3OCC(O)(CO)C3O)cc(O)c12", + "O=C1c2ccccc2C(=O)c2c1cc(O[C@@H]1O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]1O)c(CO)c2O", + "C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O", + "O=c1cc(-c2ccc(O)cc2)oc2c(C3OCC(O)C(O)C3O)c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12", + "CC1OC(Oc2cc(O)c3c(=O)c(OC4OCC(O)C(O)C4O)c(-c4ccc(O)cc4)oc3c2)C(O)C(O)C1O", + "O=c1cc(-c2ccc(O)cc2)oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c12", + "O=c1c(-c2ccc(O)cc2)coc2c(C3OC(CO)C(O)C(OC4OCC(O)C(O)C4O)C3O)c(O)cc(O)c12", + "O=c1cc(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)cc(O)c12", + "O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c(O)c12", + "O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12", + "O=C(NC(CN1CCCC1=O)c1ccccc1)C1CCCN(C(=O)Cc2ccc(F)cc2)C1", + "CC(C)=CCc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c2c1O[C@H](c1ccc(O)cc1)[C@@H](O)C2=O", + "CC(NC(=O)N1CC(c2ccccc2)C2COCCC21)c1ccc(NC(=O)NC2CC2)cc1", + "Cc1cccc(N2CCN(C(=O)C3CC(=O)N(c4cccc(NC(=O)C(C)C)c4)C3)CC2)c1", + "CC(C)N(CCCCOCC(=O)NS(C)(=O)=O)c1cnc(-c2ccccc2)c(-c2ccccc2)n1", + "C=CC(=O)N1CCC[C@@H](n2nc(C(=O)Nc3ccc(CC(=O)N(C)C)c(C)c3C)c3c(N)ncnc32)C1", + "COc1ccc(C(=O)NCC2(C)CC(NC(=O)c3ccc(OC)cc3)CC(C)(C)C2)cc1", + "Cc1ccc(C)c(OCC(=O)NC2CCCCC2NC(=O)COc2cc(C)ccc2C)c1", + "COc1cc(C(O)C2COC(c3ccc(OC4OC(CO)C(O)C(O)C4O)c(OC)c3)C2CO)ccc1O", + "COc1cc2c(cc1O)[C@H](c1ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c1)[C@@H](CO)[C@](O)(CO)C2", + "COc1cc2c(cc1O)CC(O)(CO)C(CO)C2c1ccc(OC2OC(CO)C(O)C(O)C2O)c(OC)c1", + "COc1cc([C@H]2OC[C@](O)(Cc3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c3)[C@@H]2CO)ccc1O", + "Oc1cc(O)c2c(c1)CCCCCCCCCC=CCCCc1cc(O)c-2c(O)c1", + "COc1cc(C(O)C(CO)Oc2ccc(CCCOC3OC(CO)C(O)C(O)C3O)cc2OC)ccc1O", + "C=C1[C@@H](O)[C@]2(O)OC[C@]34[C@H]2[C@@]2(C)[C@H](O)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C=C(C)[C@@H]2C[C@H]3OC(=O)[C@H](O)[C@@]14O", + "C/C(=C\\CO)CC/C=C(\\C)C(=O)O[C@H]1[C@H](OC2OC=C(C(=O)O)C3CCC(C)(O)C23)O[C@H](CO)[C@@H](O)[C@@H]1O", + "CC(C)c1cc2c(c(O)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC1(O)CCC(O)C(C)(C)C1CC2", + "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C", + "C[C@H](CCC(=O)NCC(=O)O)C1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1[C@H](O)[C@@H]3O", + "COc1ccc(Oc2cc(NCCC(F)(F)F)c3ncc(-c4ccc(C(=O)NC5CC5)c(C)c4)n3n2)c(F)c1F", + "COc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)NCCC(c1ccccc1)c1ccccc1", + "Cc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1", + "CCOCc1cc(OC)c(-c2ccc(C[C@H](NC(=O)c3c(F)cccc3F)C(=O)O)cc2)c(OC)c1", + "C=CC(C)(C)c1[nH]c2ccccc2c1C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O", + "C[C@]12C=CC(=O)N[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)Nc3cc(C(F)(F)F)ccc3C(F)(F)F)CC[C@@H]12", + "C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc4c3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O", + "C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O", + "O=c1cc(-c2ccccc2)oc2c(C3OC(CO)C(O)C(O)C3O)c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12", + "C[C@@H]1O[C@@H](c2c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)[C@H](O)[C@H](O)[C@H]1O", + "CC1OC(Oc2cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc3c2C2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O", + "CC1OC(Oc2ccc(-c3cc(=O)c4c(O)cc(OC5OC(CO)C(O)C(O)C5O)cc4o3)cc2)C(O)C(O)C1O", + "COc1cc(O)c2c(=O)c(O[C@@H]3O[C@@H](CO)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(-c3ccc(O)cc3)oc2c1", + "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2c2c(O)cc3oc(-c4ccc(O)cc4)cc(=O)c3c2O)[C@H](O)[C@H](O)[C@H]1O", + "O=c1c(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)coc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12", + "C[C@@H]1O[C@@H](c2c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3oc(-c4ccc(O)cc4)cc(=O)c3c2O)[C@H](O)[C@H](O)[C@H]1O", + "COc1cc(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1", + "CCCCc1nc(C)c(CC(=S)N(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1", + "O=C(CN1CCCCCC1)Nc1cccc(NC(=O)C2CCN(c3nc4ccccc4o3)CC2)c1", + "CC(C)c1ccc2c(c1)c(SC(C)(C)C)c(CC(C)(C)C(=O)O)n2Cc1ccc(Cl)cc1", + "C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c(C(=O)CCc4ccc(O)cc4)c(O)c3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O", + "O=C(CCc1ccccc1)c1c(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O", + "CC(C)=CC1(O)C(=O)C(C)(C)C(=O)C(C)(C)C1O[C@@H]1O[C@H](COC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O", + "CO[C@H]1/C=C/CC/C=C/C(=O)O[C@H]([C@H](C)C(=O)CCCC2CC(=O)NC(=O)C2)C(C)=C[C@@H](C)[C@@H]1O", + "O=C(COc1ccc2c(-c3ccccc3)cc(=O)oc2c1)NC(Cc1c[nH]c2ccccc12)C(=O)O", + "COC(=O)C1c2c(/C=C/C(=O)OC(Cc3ccc(O)c(O)c3)C(=O)O)ccc(O)c2OC1c1ccc(O)c(O)c1", + "O=C(O)c1ccc(CSc2nc(-c3ccccc3)cc(N3CCN(c4ccccc4Cl)CC3)n2)cc1", + "CC(C)C(=O)c1cn(CC(=O)COc2ccc(Oc3ccccc3)cc2)c2ccc(C(=O)O)cc12", + "Cc1c(Cc2ccccc2)c(=O)oc2cc(OCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)ccc12", + "COC(=O)[C@H](Cc1ccccc1)NC(=O)C(C)Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1", + "O=C(COCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)Nc1ccc(Cl)cc1C(=O)O", + "N[C@@H]1c2cccnc2[C@H](OC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)CC[C@H]1c1cccc(F)c1F", + "COC(=O)c1[nH]c(C)c(C(O)=C2C(=O)C(=O)N(Cc3cccnc3)C2c2ccc(C(C)C)cc2)c1C", + "Cc1ccc(NC(=O)c2ccc(CN3CCNCC3)cc2)cc1Nc1nccc(-c2cccnc2)n1", + "C[C@@]12C[C@H]3OC(=O)[C@@H]1CO[C@]14O[C@@]5([C@H]2C1=O)[C@@]3(C)OC(=O)[C@@]5(O)CC[C@H]1[C@H]4C[C@H]2O[C@]23CC=CC(=O)[C@]13C", + "Cc1c(N2CCN(C)[C@@H](C)C2)ccc2c3c(c(=O)oc12)CN(C(=O)c1ccc(NS(C)(=O)=O)c(OC(F)(F)F)c1)CC3", + "COc1ccc(C2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1O", + "CCc1cccc(CC)c1NC(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2C1", + "CC1(C)C(C(=O)Nc2ccc(S(=O)(=O)c3ccc(NC(=O)C4C(C)(C)C4(C)C)cc3)cc2)C1(C)C", + "COc1ccc(CCC(=O)c2c(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc2O)cc1O", + "CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC(C(C)C(=O)N3CCN(c4ccccc4)CC3)CC2)c1C", + "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)[C@@H](N)CC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", + "O=C(O)CCc1cc(C(=O)c2ccc(OC3CCCC3)cc2O)ccc1OCc1ccc2c(=O)[nH]oc2c1", + "Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1ccc2nc(NCCN3CCOCC3)ncc2c1", + "COc1cccc(N2CCN(C3=Nc4c(F)cccc4[C@H](CC(=O)O)N3c3cc(C(F)(F)F)ccc3OC)CC2)c1", + "CCOc1ccc2c(c1)c(=O)c(C(=O)c1ccc(CC)cc1)cn2CC(=O)Nc1ccccc1OC", + "COc1ccc(C2C(C(=O)NCCc3c[nH]c4ccccc34)c3ccccc3C(=O)N2C)cc1OC", + "C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)c2c(O)cc(O)cc2-c2cccc(O)c2)OC=C2C(=O)OCC[C@H]21", + "CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(Oc4ncnc5[nH]c(C)cc45)c3)cc2C(F)(F)F)CC1", + "COCCN1CCN(Cc2ccc(-c3n[nH]c4c3C(=O)c3c(NC(=O)NN5CCOCC5)cccc3-4)cc2)CC1", + "C[C@@]1(C(=O)O)CC[C@]2(C)CC[C@]3(C)C4=CC(=O)c5c(cc(O)c(O)c5C=O)[C@]4(C)CC[C@@]3(C)[C@@H]2C1", + "CN(C)c1cc(NC(=O)CNC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O", + "C=C(C(=O)OC)[C@]12O[C@@](C)(CC[C@@]3(O)/C(=C\\C)C(=O)O[C@]3(C)C[C@@H]1OC(=O)C(CO)CN1CCCC1C(=O)O)CC2=O", + "COc1cc2c(c(O)c1OC/C=C(\\C)CC/C=C(/C)CCC=C(C)C)CN(C(CCC(=O)O)C(=O)O)C2=O", + "C/C=C/C=C/C=C/C(=O)O[C@@H]1[C@@H](OC)C2=C(C(=O)N(C(CCC(=O)O)C(=O)O)C2)[C@@]2(C)CCCC(C)(C)[C@H]12", + "O=C1c2c(O)cc(O)cc2O[C@@H](c2ccc(O)cc2)[C@@H]1c1c(O)cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc12", + "O=C1CC(c2ccc(O)c(-c3c(O)cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc34)c2)Oc2cc(O)cc(O)c21", + "C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1", + "CCOC(=O)c1cccc(NC(=O)CCCCCCCSc2nnc(Cc3nn(C)c(=O)c4ccccc34)n2C)c1", + "OC[C@H]1O[C@@H](OC(CCCCc2ccc(O)cc2)CCc2ccc(O)cc2)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@@H]1O", + "OC[C@@]1(O)CO[C@H](OC[C@H]2O[C@@H](OC(CCCCc3ccc(O)cc3)CCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O", + "C[C@H](CC(=O)C[C@@H](C)[C@H]1C[C@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O", + "C[C@H](CC(=O)C[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O", + "CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@](C)(CO)C5CC[C@]43C)[C@@H]2[C@@H]1O", + "C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5CC[C@]43C)C2[C@]1(C)O", + "CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5CC[C@]43C)[C@@H]2[C@@H]1O", + "CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)C[C@@H](O)[C@@H](O)C(C)(CO)C5CCC43C)C2C1(C)O", + "C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@]5(C)C(CC[C@]43C)C(C)(C)[C@@H](O)[C@H](O)[C@@H]5O)C2[C@]1(C)O", + "CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5[C@H](O)C[C@]43C)[C@@H]2C1", + "CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2[C@@H]1O", + "COc1ccc(C2Nc3ccccc3C(=O)N2Cc2ccco2)cc1COc1c(C)cc(NC(C)=O)cc1C", + "Cc1cc(Cn2cnc3c2C[C@@H](C(=O)O)N(C(=O)C(c2ccccc2)c2ccccc2)C3)ccc1N(C)C", + "C[C@@H]1O[C@H]2O[C@@H]3[C@@H](C)OC(c4ccc5c(c4O)C(=O)c4ccc(C[C@@](C)(O)CC(=O)O)c(O)c4C5=O)C[C@H]3O[C@H]2CC1=O", + "CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N[C@@]2(C)CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)nc1", + "CCCCc1oc2ccc(NS(C)(=O)=O)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1", + "CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)C(CCCCCC(=O)C2CO2)NC(=O)[C@@H]2CCCCN2C1=O", + "CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)CN)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)O", + "COc1ccc(C2Oc3cc(O)cc(O)c3C(=O)C2C2C(=O)c3c(O)cc(O)cc3OC2c2ccc(OC)cc2)cc1", + "COc1ccc([C@H]2Oc3cc(O)cc(O)c3C(=O)[C@H]2[C@@H]2C(=O)c3c(O)cc(O)cc3O[C@@H]2c2ccc(OC)cc2)cc1", + "CC(=O)N[C@H]1[C@@H](OC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O", + "CCOC(=O)N1CCN(C(=O)[C@H](Cc2cccc(/C(N)=N/O)c2)NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)CC1", + "CC(=O)OC1CCC2(C)C(CCC3(C)C2CC=C2C4CC(C)(C)CCC4(C)CCC23C)C1(C)C(=O)O", + "CC(=O)OC1CCC2(C)C(CCC3(C)C2CC=C2C4C(C)C(C)CCC4(C)CCC23C)C1(C)C(=O)O", + "COc1cc(C(=O)N2CCC3(CC2)CC(=O)c2cc(-c4cncc(C(=O)O)c4)ccc2O3)cc2c1c(C)cn2C1CC1", + "CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1", + "CC(C)=CCc1c2c(c(O)c3c1O[C@]14C(=C[C@@H]5C[C@H]1C(C)(C)O[C@@]4(C/C=C(/C)C(=O)O)C5=O)C3=O)C=CC(C)(C)O2", + "CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21", + "C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O", + "C[C@@H]1O[C@@H](OC2C(Oc3c(-c4ccc(O)cc4)oc4cc(OC5OC(CO)C(O)C(O)C5O)cc(O)c4c3=O)OC(CO)C(O)C2O)[C@H](O)[C@H](O)[C@H]1O", + "C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)C(O)[C@@H](O)C2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O", + "C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O", + "C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O", + "COc1cc(O)c2c(=O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)c(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)oc2c1", + "O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1)[C@H]1Cc2ccccc2CN1", + "NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](N)Cc1ccc(F)cc1", + "CCCC(=O)OC[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C)cc21)OC(=O)CCC", + "CC(=O)O[C@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@@]4(C)C=CC(=O)[C@@H](C)[C@@H]4[C@H](OC(C)=O)C(=O)[C@@]32C)/C1=C(\\CCC=C(C)C)C(=O)O", + "O=C(O[C@@H]1O[C@H](CO)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1", + "O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1", + "O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1O)c1cc(O)c(O)c(O)c1", + "O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1", + "C=Cc1c(C)c2cc3nc(c(CC(=O)O)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4C(=O)O)[C@@H](CCC(=O)O)[C@@H]3C", + "CC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1[C@@H](C)[C@H](C)C(=O)O[C@@H]([C@H](O)[C@@H]2OC(C)=O)[C@]4(C)O", + "CC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)[C@@H]3[C@@H](O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1[C@@H](C)[C@H](C)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@]4(C)O", + "CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1", + "C=C(CC[C@@H](C)[C@H]1CCC2(C)C3=C(C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](OC(=O)CC(=O)O)C(C)(C)C1CC3)[C@@H](C)C(=O)O", + "CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1", + "CCc1cccc(CC)c1NC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC(F)(F)F)nc1-2", + "COc1ccc(/C=C/C(=O)O[C@@H]2[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](O[C@H]3[C@@H]4C=CO[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4[C@@]4(CO)O[C@@H]34)O[C@H]2C)cc1O", + "COc1cc(/C=C/C(=O)OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3OC(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O", + "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O", + "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O", + "CC1OC(OC2C(O)C(COC(=O)/C=C/c3ccc(O)c(O)c3)OC(OCCc3ccc(O)c(O)c3)C2O)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O", + "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O", + "C[C@@H]1O[C@@H](O[C@H]2[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](OC(=O)/C=C/c3ccc(O)c(O)c3)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O", + "CC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(OC(=O)CCC(=O)O)c(C(C)(C)C)c1", + "CC1(C)CC[C@]2(C(=O)O)CCC3=C(CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(C(=O)O)[C@@H]5CC[C@@]34C)[C@@H]2C1", + "C=CC(=O)Nc1ccc2[nH]c(=O)n(C3CCN(Cc4ccc(-c5nc6cc[nH]c(=O)c6cc5-c5ccccc5)cc4)CC3)c2c1", + "COc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)Oc3cc(C)c(C(=O)NC(C)C(=O)O)c(O)c3)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(C)=O)c2)c(O)c1", + "CC(C)(/C=C(\\C#N)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3F)c3c(N)ncnc32)C1)N1CCN(C2COC2)CC1", + "COc1ccc(CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)[C@@H](OC(=O)/C=C/c3ccc(O)c(OC)c3)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2O)cc1O", + "COc1ccc(CCO[C@@H]2O[C@H](CO[C@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](OC(=O)/C=C/c3ccc(O)c(O)c3)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2O)cc1OC", + "CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1", + "CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O)CC1", + "CCCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NC1CC1", + "COc1cc2c(cc1OC)[C@@H](Cc1ccc(O)c(Oc3cc4c(cc3OC)CCN(C)[C@@H]4Cc3ccc(O)cc3)c1)N(C)CC2", + "C=C(C)C(O)CCC(C)(O)C1CCC2(C)C1C(OC1OC(COC(C)=O)C(O)C1O)CC1C(C)(CCC(=O)O)C(C(=C)C)CCC12C", + "CC(C)=CCC[C@]1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1)O[C@]12C(=C[C@@H]4C[C@H]1C(C)(C)O[C@@]2(C/C=C(/C)C(=O)O)C4=O)C3=O", + "CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)c6ccccc6C(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1", + "Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)[C@H](C)CN(c2cn(C)c4ccc(C(=O)O)cc24)C3=O)cc(C)c1Cl", + "COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C\\COC(=O)c2ccc(OC3OC(CO)C(O)C(O)C3O)c(OC)c2)C1CC(=O)OCCc1ccc(O)cc1", + "CCC(C)C1NC(=O)C2CCCN2C(=O)C(C(C)C)NC(=O)c2ccccc2NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(C)NC(=O)C(C(C)O)NC1=O", + "CC1OC(OC2C(C)OC(c3c(O)cc(OC4OC(CO)C(O)C4O)c(C(=O)CCc4ccc(O)cc4)c3O)C(O)C2O)C(O)C(OC(=O)/C=C/c2ccc(O)cc2)C1O", + "CCC(O)CC1CCC(C(C)C(=O)OC(C)CC2CCC(C(C)C(=O)OC(C)CC3CCC(C(C)C(=O)OC(C)CC4CCC(C(C)C(=O)O)O4)O3)O2)O1", + "C[C@H](CCC(=O)O)C[C@H](C)C[C@H](C)C(=O)/C=C(\\O)[C@H](C)C[C@H](C)C/C=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)C[C@@H]1CC[C@@](C)([C@H]2CC[C@@](C)([C@@H](C)O)O2)O1", + "O=C(O)c1cc(O)c2c(c1)[C@H]([C@H]1c3cc(CO)cc(O)c3C(=O)c3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cccc31)c1cccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1C2=O", + "O=C(O)c1cc(O)c2c(c1)[C@H]([C@@H]1c3cc(CO)cc(O)c3C(=O)c3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cccc31)c1cccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1C2=O", + "C[C@H](NC(=O)CN)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O", + "C[C@]1(C(=O)O)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1", + "CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1", + "CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)C2C1", + "CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1", + "C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C(=O)O)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H](C)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)C2[C@H]1C", + "CC1OC(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(C(=O)OC5OC(CO)C(O)C(O)C5O)CCC34C(=O)O)C2(C)C)C(O)C(O)C1O", + "CC1CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C(=O)O)C(=CCC4C5(C)CCC(OC6OC(C)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1C", + "CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1", + "CC1CC[C@]2(C(=O)O)CC[C@]3(C(=O)O)C(=CCC4[C@@]5(C)CC[C@H](OC6OC(C)C(O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(C)(C)C5CC[C@]43C)C2C1C", + "CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1", + "CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)C[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C", + "O=C(OC1Cc2c(O)cc(O)cc2OC1c1cc(=O)c(O)c2c(O)c(O)cc(C3Oc4cc(O)cc(O)c4CC3OC(=O)c3cc(O)c(O)c(O)c3)c2c1)c1cc(O)c(O)c(O)c1", + "O=C(Oc1cc([C@H]2Oc3cc(O)cc(O)c3C[C@H]2O)cc2c([C@H]3Oc4cc(O)cc(O)c4C[C@H]3O)cc(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2c1=O)c1cc(O)c(O)c(O)c1", + "CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(=O)O", + "C=CC[C@@H]1/C=C(\\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC", + "CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\\C=C\\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C", + "CC(/C=C/C=C(\\C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)=C\\C=C\\C=C(C)\\C=C\\C=C(/C)C(=O)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1OC(=O)/C=C/c1ccc(O)c(O)c1", + "C[C@@H]1O[C@@H](OC2C(O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5C7CC(C)(C)CC(O)[C@]7(C)CC[C@]56C)C4(C)C)O[C@H](C(=O)O)[C@@H](O)[C@@H]3O)OC(CO)C(O)C2O)[C@H](O)[C@H](O)[C@H]1O", + "CC1OC(OC2C(OC3C(O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5[C@@H]7CC(C)(C)C[C@@H](O)[C@]7(C)CC[C@]56C)C4(C)C)OC(C(=O)O)C(O)C3O)OC(CO)C(O)C2O)C(O)C(O)C1O", + "O=C(O)/C=C/C(=O)O", + "O=C(O)/C=C\\C(=O)O", + "CCc1c(Cl)c(O)c(Cl)c(O)c1C(=O)O[C@H]1[C@H](O)[C@H](OC)[C@H](OC/C2=C\\C=C\\C[C@H](O)/C(C)=C/[C@H](CC)[C@@H](O[C@@H]3OC(C)(C)[C@@H](OC(=O)C(C)C)[C@H](O)[C@@H]3O)/C(C)=C/C(C)=C/C[C@@H]([C@@H](C)O)OC2=O)O[C@@H]1C", + "CCc1c(Cl)c(O)c(Cl)c(O)c1C(=O)O[C@H]1[C@H](O)[C@H](OC)[C@H](OC/C2=C\\C=C\\C[C@H](O)/C(C)=C\\[C@H](CC)[C@@H](O[C@@H]3OC(C)(C)[C@@H](OC(=O)C(C)C)[C@H](O)[C@@H]3O)/C(C)=C\\C(C)=C/C[C@@H]([C@@H](C)O)OC2=O)O[C@@H]1C", + "CC1OC(OC2C(O)C(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(COC7OC(CO)C(O)C(O)C7O)CC(O)C6(C)CCC45C)C3(C)C)OC(C(=O)O)C2O)C(O)C(O)C1OC1OCC(O)C(O)C1O", + "CC(C)=CC1C[C@](C)(O)[C@@H]2[C@H]3CCC4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1", + "C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H]1O", + "CC1OC(OC2C(OC3C(OC4C(OC5CCC6(C)C(CCC7(C)C6CC=C6C8CC(C)(C(=O)O)CCC8(C)CCC67C)C5(C)CO)OC(C(=O)O)C(O)C4O)OC(C(=O)O)C(O)C3O)OC(C(=O)O)C(O)C2O)C(O)C(O)C1O", + "C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)C45CCC6(C)C(=CCC7C8(C)CC(O)C(O)C(C)(C(=O)O)C8CCC76C)C4CC(C)(C)CC5O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O", + "CCCCCOc1ccc(-c2cc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)C5[C@@H](O)[C@@H](C)CN5C(=O)C([C@H](O)CC(N)=O)NC(=O)C([C@H](O)[C@@H](O)c5ccc(O)c(OS(=O)(=O)O)c5)NC(=O)C5C[C@@H](O)CN5C(=O)C([C@@H](C)O)NC4=O)cc3)no2)cc1", + "C[C@@H]1O[C@@H](O[C@H]2[C@@H](OC(=O)[C@]34CCC(C)(C)CC3C3=CCC5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(C(=O)O)C6CC[C@@]5(C)[C@]3(C)CC4)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O", + "O=C(O)c1ccnn1C(F)F", + "O=C(O)c1cnn(C(F)F)c1", + "O=C(O)c1ccn(C(F)F)n1", + "OB(O)c1ccc(Br)nc1", + "O=C(O)Cn1cc(Cl)cn1", + "Cn1ncc(Cl)c1C(=O)O", + "O=C(O)Cn1cccn1", + "Cn1nccc1C(=O)O", + "Cc1cc(C(=O)O)n[nH]1", + "O=C(O)CC[C@H](O)C(=O)O", + "O=C1O[C@H](CO)[C@@H](O)[C@H]1O", + "O=C(O)CC(O)CC(=O)O", + "C=CC(C)(O)CC/C=C(\\C)C(=O)OC1CC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(COC7OCC(O)C(O)C7O)C(O)C(OC7OCC(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6OC6OCC(O)C(O)C6O)C(C)(C)C5CCC43C)C2CC1(C)C", + "CCC(C)C(=O)C(=O)O", + "CC(C)CC(=O)C(=O)O", + "O=C1O[C@H]([C@@H](O)CO)[C@H](O)[C@@H]1O", + "O=C1OC(C(O)CO)C(O)C1O", + "O=S(=O)(O)CCN1CCOCC1", + "NCCCCC(N)C(=O)O", + "NC(N)=NCCC[C@H](N)C(=O)O", + "N#Cc1ccc(C(=O)O)s1", + "N#Cc1csc(C(=O)O)c1", + "Cn1c(C(=O)O)cc(Br)c1Br", + "Oc1ccc(Cl)cc1O", + "CC(=O)Nc1nc(C(=O)O)cs1", + "O=C(O)CNC(=O)c1cscn1", + "CCc1nocc1C(=O)O", + "Cc1nocc1CC(=O)O", + "CCc1ncoc1C(=O)O", + "CCc1oncc1C(=O)O", + "CC(C)c1cc(C(=O)O)n[nH]1", + "CCn1nc(C)cc1C(=O)O", + "Cc1cnn(C(C)C(=O)O)c1", + "CC(Cc1cnc[nH]1)C(=O)O", + "CC(C)(C(=O)O)n1cccn1", + "CC(C)n1nccc1C(=O)O", + "CCC(C(=O)O)n1cccn1", + "CC1=NNC(=O)C1CCC(=O)O", + "CC1=NN(C)C(=O)C1CC(=O)O", + "Cn1cc(CC(O)C(=O)O)cn1", + "NC(N)=NS(=O)(=O)c1ccc(N)cc1", + "NCC(=O)N[C@@H](CCC(N)=O)C(=O)O", + "CN(CC(=O)O)C1CCS(=O)(=O)C1", + "CS(=O)(=O)N1CCCCC1C(=O)O", + "CN1CCS(=O)(=O)CC1CC(=O)O", + "CS(=O)(=O)N1CCC(C(=O)O)CC1", + "CCS(=O)(=O)N1CCCC1C(=O)O", + "O=C(O)c1ccc(Br)c(O)c1", + "Nc1ccc([N+](=O)[O-])cc1C(=O)O", + "Cc1cc(S(=O)(=O)NCC(O)C(=O)O)sc1Cl", + "Nc1nc(=O)c2ncn(COCCO)c2[nH]1", + "CCN(C)S(=O)(=O)c1csc(C(=O)O)c1", + "CCCNS(=O)(=O)c1csc(C(=O)O)c1", + "O=C(O)CSCC(=O)NC1CCSC1=O", + "CCC(C)n1nccc1C(=O)O", + "CC(C)Cn1nccc1C(=O)O", + "CC(C)c1cc(C(=O)O)n(C)n1", + "CC(C)(C)c1[nH]cnc1C(=O)O", + "CC(C)C(C(=O)O)n1ccnc1", + "O=Nc1c(O)[nH]c2c(Cl)c(Cl)ccc12", + "COc1c(Br)cc(C(=O)O)cc1Br", + "COc1ccc(F)c(C(=O)O)c1F", + "O=C(O)c1ccccc1OC(F)F", + "O=C(O)c1cccc(OC(F)F)c1", + "O=C(O)c1sc(C2CC2)nc1C(F)(F)F", + "O=C(O)c1ccc(-c2ccn[nH]2)s1", + "Cc1csc2c(C(=O)O)ncnc12", + "O=C(O)c1cc(-c2cccs2)[nH]n1", + "Cc1nsc2ncc(C(=O)O)cc12", + "O=C(O)c1cc(C2CC2)c(Cl)s1", + "O=C(O)c1oc(C2CC2)nc1C(F)F", + "O=C(O)c1ccn(CC(F)F)c(=O)c1", + "O=S(=O)(O)Oc1c[nH]c2ccccc12", + "O=C(O)C1CC(=O)N(c2nccs2)C1", + "O=C1CN(c2ccccc2)S(=O)(=O)N1", + "NS(=O)(=O)Cc1noc2ccccc12", + "N#Cc1sccc1S(=O)(=O)NCCC(=O)O", + "O=[N+]([O-])NC1=NCCN1Cc1ccc(Cl)nc1", + "CC(C)Oc1ncc(C(=O)O)cc1Cl", + "N[C@@H](Cc1ccc(O)c(Cl)c1)C(=O)O", + "Nc1ncc2c(c1C(=O)O)CCC2", + "O=C(O)C1CCc2ncncc2C1", + "O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1Br", + "Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1", + "CC(C)(C)c1nc(C(F)F)c(C(=O)O)o1", + "O=c1cc(C(F)F)[nH]c(N2CCNCC2)n1", + "CCCCSc1nc(=O)c(I)c(C)[nH]1", + "Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1", + "CCNC(=O)NC1(C(=O)O)CCCC1", + "O=C(O)CNC(=O)NC1CCCCC1", + "CN(C)C(=O)N1CCCC(C(=O)O)C1", + "CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O", + "O=C(O)c1c[nH]c2cc(Br)c(Br)cc12", + "O=C(O)c1cc(Br)nn1-c1ncccc1Cl", + "O=C(O)c1c[nH]c2cc(Br)ccc12", + "O=C(O)c1cc(Cl)ccc1-n1cncn1", + "O=C(O)c1cnnn1-c1ccccc1Cl", + "O=C(O)c1cc2ccc(Cl)cc2[nH]1", + "O=C(O)c1c[nH]c2cc(Cl)ccc12", + "O=C(O)c1cc2cc(Cl)ccc2[nH]1", + "O=C(O)c1c[nH]c2ccncc2c1=O", + "O=C(O)c1n[nH]c(=O)c2ccccc12", + "O=C(O)c1ccc(-c2ncno2)cc1", + "O=[N+]([O-])c1ccc(O)c2ncccc12", + "O=C(O)c1coc2cccc(O)c12", + "O=C(O)c1cc(O)c2ccoc2c1", + "O=c1ccc2cc(O)c(O)cc2o1", + "O=c1ccc2ccc(O)c(O)c2o1", + "O=c1ccoc2cc(O)cc(O)c12", + "O=c1ccc2c(O)cc(O)cc2o1", + "O=c1cc(O)c2ccc(O)cc2o1", + "CN(C)c1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1", + "O=C(O)c1ccc(Cn2cc(Cl)cn2)s1", + "O=C(O)C1Cc2cc(Cl)ccc2O1", + "O=C(O)C1COc2ccc(Cl)cc21", + "O=C(O)c1cnnn1-c1ccccc1", + "O=C(O)c1cccc(-n2cncn2)c1", + "O=C(O)c1ccnc(-n2cccn2)c1", + "O=C(O)c1ccc(-n2cccn2)nc1", + "O=C(O)c1cccc(-n2ccnn2)c1", + "O=C(O)c1ccc(-n2cnnc2)cc1", + "O=C(O)c1ccc(-n2ccnn2)cc1", + "O=C(O)c1cnn(-c2ccncc2)c1", + "O=C(O)c1ccccc1-n1ccnn1", + "O=C(O)c1ccccc1-n1cncn1", + "O=C(O)c1ccc(-c2ncn[nH]2)cc1", + "O=C(O)c1cnn(-c2ccccc2)n1", + "NC(C(=O)O)c1ccc(C(F)(F)F)cc1", + "O=C(O)CNc1ccccc1C(F)(F)F", + "O=C(O)CNc1cccc(C(F)(F)F)c1", + "CC(=O)Nc1cccc(F)c1C(=O)O", + "O=C(O)CNC(=O)c1ccccc1F", + "CC(=O)Nc1cc(F)ccc1C(=O)O", + "O=C(O)CNC(=O)c1cccc(F)c1", + "O=C(O)CNC(=O)c1ccc(F)cc1", + "CC(=O)Nc1ccc(F)c(C(=O)O)c1", + "CC(=O)Nc1cc(C(=O)O)ccc1F", + "Ic1ccc(CSc2ncn[nH]2)cc1", + "CS(=O)(=O)c1nc(C(=O)O)c2ccccn12", + "N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O", + "Nc1ccc(S(=O)(=O)Nc2nccs2)cc1" +] diff --git a/protocol/smiles_pos.json b/protocol/smiles_pos.json new file mode 100644 index 0000000000000000000000000000000000000000..a301a8479705b91b292b49dc21d5812f0f82a8d3 --- /dev/null +++ b/protocol/smiles_pos.json @@ -0,0 +1,41350 @@ +[ + "O=C1CNC(=O)N1C1CN(c2ncc(Br)cn2)C1", + "COc1ccc(Br)cc1C(=O)Nc1nnn(C)n1", + "O=C(O)C1NCCOc2ccc(Br)cc21", + "CC(C)n1cc(-c2ccnc(Cl)n2)c(I)n1", + "O=C(NC1(C(=O)O)CCSC1)c1ccc(Cl)o1", + "CC(O)(CNC(=O)c1csc2cncn12)C(F)(F)F", + "CNC(C(=O)O)c1ccc(C(F)(F)F)cc1", + "CC(N)(C(=O)O)c1cccc(C(F)(F)F)c1", + "NC(CC(=O)O)c1ccc(C(F)(F)F)cc1", + "CNC(C(=O)O)c1ccccc1C(F)(F)F", + "CN(CCC(=O)O)C(=O)c1ccsc1C(F)(F)F", + "O=C(Nc1ccc(I)cc1F)NC1CC1", + "O=C(O)c1ccc(F)c2c1CNCC2", + "O=C(O)c1c(F)ccc2c1CNCC2", + "O=C(O)C1CCNc2cc(F)ccc21", + "O=C(O)C1CNc2ccc(F)cc2C1", + "O=C(O)c1cc(F)cc2c1CNCC2", + "CC(=O)N(C)c1c(F)cccc1C(=O)O", + "CCn1nnc(NC(=O)c2ccccc2I)n1", + "Nc1cc2ccccc2cc1N", + "Cc1nc2cc(C(=O)O)ccc2n1C", + "Cc1ccc2ncn(CC(=O)O)c2c1", + "Cc1nc2ccc(C(=O)O)cc2n1C", + "O=C(O)CCn1cnc2ccccc21", + "Cc1ccc2c(c1)ncn2CC(=O)O", + "Cc1cc(C)n2ccc(C(=O)O)c2n1", + "CC(C(=O)O)n1cnc2ccccc21", + "Cc1nn2c(C)cccc2c1C(=O)O", + "Cn1nc(CC(=O)O)c2ccccc21", + "O=C(O)CCc1nc2ccccc2[nH]1", + "C[C@H](O)c1nc(=O)c2ccccc2[nH]1", + "Cc1ccc(-c2nc(C(=O)O)cs2)n1C", + "Cc1nc(C)c2c(C)c(C(=O)O)sc2n1", + "Cc1cc(C)c2c(N)c(C(=O)O)sc2n1", + "Cc1cc(C(=O)O)c(C)n1-c1nccs1", + "CCc1nc(-n2cccc2)sc1C(=O)O", + "CN(CC(=O)O)c1nc2ccccc2s1", + "Cc1cc(C(=O)O)sc1-c1cnn(C)c1", + "Cc1nc(-c2cc(C(=O)O)n(C)c2)cs1", + "CCn1c(=O)[nH]c2cc(C(=O)O)ccc21", + "CN(C)c1nc2cc(C(=O)O)ccc2o1", + "O=C(O)c1ccc(N2CCNC2=O)cc1", + "CC1(C(=O)O)CC(=O)N=C2C=CC=CN21", + "O=C(Nc1ccncc1)[C@H]1C[C@H]1C(=O)O", + "O=C(O)c1ccnc(NC(=O)C2CC2)c1", + "Cn1c(=O)n(CC(=O)O)c2ccccc21", + "O=C1CCNc2ccc(C(=O)O)cc2N1", + "CN(C)c1nc2cccc(C(=O)O)c2o1", + "O=C(O)c1cccc(N2CCNC2=O)c1", + "O=C(O)CCC1=NS(=O)(=O)c2ccccc2N1", + "O=C(O)C(=O)Nc1sc2c(c1C(=O)O)CCNC2", + "CNC(=O)c1sccc1-n1cccc1", + "Cc1c(C(=O)O)nnn1Cc1ccncc1", + "Cc1cnc(-c2ccn(C)n2)nc1C(=O)O", + "O=C(c1nnc(-c2cscn2)o1)N1CCCC1", + "Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1", + "Cc1cc2c(c(C(=O)O)c1)OCC2", + "O=C(O)c1ccccc1OC1CC1", + "CC1Cc2cccc(C(=O)O)c2O1", + "CC1COc2c(C(=O)O)cccc21", + "COc1ccc2c(c1OC)C(=O)OC2", + "COc1cc2c(c(OC)c1)C(=O)OC2", + "FC(F)(F)C1CCN(c2ncc(Br)cn2)CC1", + "NCCc1c[nH]c2cc(Br)ccc12", + "Brc1c[nH]c(-c2nnc3n2CCCC3)c1", + "CS(=O)(=O)NCc1cn(-c2ccccc2Br)nn1", + "Nc1ncnc2c1nc(Br)n2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]2[C@H]1O", + "CSc1ncc(Br)c(N2CC(n3nccn3)C2)n1", + "Cc1nc(NCC(F)(F)CN)c(Cl)cc1C#N", + "O=C(O)c1ccc(Cl)c(N2CCCC2)n1", + "Cc1c(C)n2c(CCl)c(C)c(=O)n2c1=O", + "CN(C)C(=O)Nc1ccc(C(=O)O)c(Cl)c1", + "CN(C)C(=O)Nc1ccc(Cl)c(C(=O)O)c1", + "CC(=NC#N)N(C)Cc1ccc(Cl)nc1", + "COc1nscc1CN(C)c1ncncc1Cl", + "O=C(O)Cn1nc(C(F)(F)F)c2c1CCCC2", + "CC(C(=O)O)n1nc(C(F)(F)F)c2c1CCC2", + "CC(C(=O)O)n1nc(C(F)(F)F)cc1C1CC1", + "C[C@](N)(c1cc([N+](=O)[O-])ccc1F)C(F)(F)CO", + "O=C(C1CC1)N1CCn2c(nnc2C(F)(F)F)C1", + "Cc1cnn(C)c1S(=O)(=O)NCc1nc(C(F)(F)F)cs1", + "CCNC(=O)Nc1cccc(F)c1C(=O)O", + "Cc1cc(C)n2nc(C)c(C(=O)O)c2n1", + "CCn1ncc2cc(C(=O)O)c(C)nc21", + "Cc1cnc2nn(CCC(=O)O)cc2c1", + "Cc1nc2c(cc1C(=O)O)c(C)nn2C", + "CC(C)n1ncc2cc(C(=O)O)cnc21", + "Cc1cc(C(=O)O)c2c(C)nn(C)c2n1", + "CC(C)c1ccnc2cc(C(=O)O)nn12", + "CCn1ncc2c(C(=O)O)cc(C)nc21", + "Cc1cnc2c(c1)c(C)nn2CC(=O)O", + "Cc1cc(NS(=O)(=O)c2ccc(N)cc2)no1", + "CSCC1CN(/N=C/c2ccc([N+](=O)[O-])o2)C(=O)O1", + "COc1ccccc1-c1nc(SC)n[nH]1", + "CNc1nnc(SCc2ccccc2)s1", + "CC1=NNC(=O)N(/N=C/c2cccnc2)C1", + "Nc1cc(Nc2ccc(S(N)(=O)=O)cc2)ncn1", + "Nc1ncnc2c1ncn2C(C=O)OC(C=O)CO", + "O=C(O)c1cccc2c1CCNC2", + "CN1CCc2ccc(C(=O)O)cc21", + "O=C(O)c1cc2c(cn1)CCCC2", + "O=C(O)C1(Nc2ccccc2)CC1", + "O=C(O)CC1CNc2ccccc21", + "NC1(C(=O)O)Cc2ccccc2C1", + "CN1CCc2cc(C(=O)O)ccc21", + "O=C(O)C1CCNc2ccccc21", + "O=C(O)c1ccc2c(n1)CCCC2", + "O=C(O)C1CNCc2ccccc21", + "O=C(O)c1cccc2c1CCCN2", + "O=C(O)Cc1ccc2c(c1)NCC2", + "O=C(O)CN1Cc2ccccc2C1", + "O=C(O)c1ccnc2c1CCCC2", + "O=C(O)c1ccc2c(c1)CCCN2", + "Cc1ccncc1[C@@H]1C[C@H]1C(=O)O", + "O=C(O)[C@H]1Cc2ccccc2CN1", + "CC(=O)Nc1ccc(CC(=O)O)cc1", + "CC(=O)Nc1ccccc1CC(=O)O", + "Cc1ccccc1C(=O)NCC(=O)O", + "CC(=O)Nc1c(C)cccc1C(=O)O", + "CCC(=O)Nc1cccc(C(=O)O)c1", + "Cc1cc(=O)c(C(=O)O)cn1C1CC1", + "CC(=O)Nc1cc(C(=O)O)ccc1C", + "CN(C)C(=O)c1cccc(C(=O)O)c1", + "O=C(O)c1ccnc(C2CCCO2)c1", + "CC(=O)NCc1ccc(C(=O)O)cc1", + "CN(C)C(=O)c1ccc(C(=O)O)cc1", + "CN1CCOc2c(C(=O)O)cccc21", + "Cc1ccc(C(=O)NCC(=O)O)cc1", + "CC(=O)N(C)c1ccc(C(=O)O)cc1", + "O=C(O)c1ccnc(OC2CCC2)c1", + "O=C(O)C1CC(O)(c2cccnc2)C1", + "CC(=O)Nc1cccc(C(=O)O)c1C", + "Cc1cccc(C(=O)NCC(=O)O)c1", + "CC(=O)Nc1ccc(C)c(C(=O)O)c1", + "CC(=O)N(C)c1ccccc1C(=O)O", + "NC1(C(=O)O)CCOc2ccccc21", + "CC(=O)Nc1ccc(OC(C)=O)cc1", + "O=C(O)CCNC(=O)c1ccccc1", + "COc1cc(/C=C/C(N)=O)ccc1O", + "CC(NC(=O)c1ccccc1)C(=O)O", + "O=C(O)CN1C(=O)CCCc2sccc21", + "CC(=O)N1CCc2sc(C(=O)O)cc2C1", + "O=C(O)CNC(=O)c1cc2c(s1)CCC2", + "Cc1ccoc1C(=O)NC1(C(=O)O)CC1", + "O=C(O)C1CC(=O)N(Cc2ccco2)C1", + "CC(N)(C(=O)O)c1ccc(C(=O)O)cc1", + "O=C(O)CNC(=O)Cc1ccc(O)cc1", + "O=C(O)C1CCN1S(=O)(=O)c1ccccc1", + "CC1C(=O)NCCN1c1ccc(Br)cn1", + "CC(C)S(=O)(=O)n1c(N)nc2ccc(Br)cc21", + "COc1cc(CNc2nn[nH]n2)cc(Br)c1OC", + "CC(C)c1nnc(NC(=O)Cn2cc(Br)cn2)s1", + "COC(=O)[C@@H](N)Cc1ccc(Br)cc1", + "Nc1nc(Cl)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1", + "Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O", + "CN(C)C(C(=O)O)c1ccc(Cl)cc1", + "CN(C)C(C(=O)O)c1ccccc1Cl", + "CC(C)(Nc1ccc(Cl)cc1)C(=O)O", + "CCC(N)(C(=O)O)c1cccc(Cl)c1", + "NCC(CC(=O)O)c1ccc(Cl)cc1", + "NC[C@H](CC(=O)O)c1ccc(Cl)cc1", + "Cn1c(NCC(C)(F)F)c(C#N)c(=O)n(C)c1=O", + "O=C(Cn1ccc(C(F)(F)F)n1)N1CC(CO)C1", + "Nc1ccn([C@@H]2C(F)=C(CO)[C@@H](O)[C@H]2O)c(=O)n1", + "Cc1ccc(S(=O)(=O)NCc2nnn(C)n2)cc1F", + "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F", + "Nc1nc(F)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O", + "CNC(C)(C(=O)O)c1ccc(F)cc1", + "CN(C)Cc1cc(C(=O)O)ccc1F", + "C1=CCC(c2cccnc2)NC1", + "NCCc1c[nH]c2ccccc12", + "c1ccc(CC2=NCCN2)cc1", + "CN1C(=O)CC[C@H]1c1cccnc1", + "CC1(C)NC(=O)c2ccccc2N1", + "O=C(O)c1ccc(N2CCCC2)nc1", + "O=C(O)c1ccnc(C2CCCC2)n1", + "O=C(O)C1CCN(c2ccncc2)C1", + "O=C(O)c1ccncc1N1CCCC1", + "Nc1nc2c(cc1C(=O)O)CCCC2", + "O=C(O)c1ccnc(NC2CCC2)c1", + "O=C(O)c1cnc(N2CC3CCC2C3)s1", + "CC(C)c1nn(C)c2sc(C(=O)O)cc12", + "O=S1(=O)N[C@H]2CCCN2c2ccccc21", + "Cc1nc(C(=O)NC2(C(=O)O)CCSC2)cs1", + "Cc1nn(C)cc1-c1ccn(CC(=O)O)n1", + "Cc1cnn(-c2c(C(=O)O)c(C)nn2C)c1", + "CCn1cc(-c2nn(C)cc2C(=O)O)cn1", + "CCn1cc(C(=O)O)c(-c2cnn(C)c2)n1", + "CN(C)c1ncnc2c1cc(C(=O)O)n2C", + "Cc1ccn(-c2c(C(=O)O)c(C)nn2C)n1", + "O=c1[nH]c(=S)n(C[C@H]2CCCO2)c2nc[nH]c12", + "O=c1nc[nH]c2c1ncn2[C@H]1CC[C@@H](CO)O1", + "Cc1csc(C(=O)O)c1S(=O)(=O)NCc1nncn1C", + "Cc1cc(S(=O)(=O)NCCc2ncn[nH]2)sc1C(=O)O", + "O=c1nc[nH]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O", + "OC[C@H]1O[C@@H](n2ncc3c(O)ncnc32)[C@H](O)[C@@H]1O", + "O=c1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1", + "CC(=O)Nc1ccc(/C=N/NC(N)=S)cc1", + "Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]2[C@H]1O", + "NC1=NC(=O)C2N=CN(C3OC4COP(=O)(O)OC4C3O)C2=N1", + "COc1ccc(N=Nc2c(N)n[nH]c2N)cc1", + "NC(=O)N1CCN(c2ncnc3scnc23)CC1", + "CC(C)c1cccc(=O)cc1", + "CC(C)c1cccc(O)c(=O)c1", + "COc1cc(O)c(C(C)=O)c(OC)c1", + "COc1cc(C(C)CC(=O)O)oc(=O)c1", + "NC[C@H]1OB(O)c2c(OCCO)ccc(Cl)c21", + "CN1CCN(S(=O)(=O)c2cnc(Cl)c(Br)c2)CC1", + "CSc1ncc(Br)c(N2CCCC2C(N)=O)n1", + "O=C(Nc1nnc(C(F)(F)F)s1)N1CCC(CO)CC1", + "Nc1nc(F)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O", + "O=C(O)C1CCCN(c2cnccn2)C1", + "O=C(O)c1cc(N2CCNCC2)ccn1", + "O=C(O)c1ccc(N2CCNCC2)nc1", + "O=C(O)c1cc(N2CCCCC2)ncn1", + "CN(C)c1cc(C(=O)O)nnc1C1CC1", + "O=C(O)c1ccnc(N2CCCCC2)n1", + "O=C(O)C1CCN(c2cnccn2)CC1", + "O=C(O)C1CCCN(c2ncccn2)C1", + "Cn1cc(N2CC(C(=O)O)CCC2=O)cn1", + "CN1C(=O)CC(C(=O)O)C1c1cnn(C)c1", + "CN1C(=O)CC(C(=O)O)C1c1ccnn1C", + "Cn1nccc1C(=O)N1CCC[C@H]1C(=O)O", + "COCCN1CN(C(=O)c2cscn2)CC1=O", + "CC(O)CNS(=O)(=O)c1c[nH]c2ncccc12", + "Cn1nc(C(=O)N2CCOCC2)cc1C(=O)O", + "CC(C)=CCNc1ncnc2nc[nH]c12", + "CC(C)=CCn1cnc(N)c2ncnc1-2", + "Nc1ncnc2c1ncn2[C@H]1CC[C@@H](CO)O1", + "C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C[C@@H]1O", + "COc1nccc(NC(=O)N2CCNC(=O)C2)n1", + "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)C[C@H]1O", + "C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O", + "Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1", + "COC(=O)C(O)CCn1cnc2c(N)ncnc21", + "Nc1nc(S)c2ncn([C@H]3C[C@H](O)[C@@H](CO)O3)c2n1", + "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O", + "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O", + "Nc1nc(=O)c2ncn([C@H]3C[C@H](O)[C@@H](CO)O3)c2[nH]1", + "Nc1[nH]c(=O)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O", + "CC(c1cccs1)N(C)C(=O)Cn1cnnn1", + "CC(=O)NCCc1ccccc1", + "CC(c1ccccc1)C(N)C(=O)O", + "Cc1ccccc1CC(N)C(=O)O", + "CCC(N)(C(=O)O)c1ccccc1", + "Cc1cccc(CC(N)C(=O)O)c1", + "Cc1cc(C)cc(C(N)C(=O)O)c1", + "Cc1ccc(CC(N)C(=O)O)cc1", + "Cc1c(C(=O)O)ccn1CC1CC1", + "CC(C)Nc1cccc(C(=O)O)c1", + "Cc1cccc(C)c1NCC(=O)O", + "CC(C(=O)O)C(N)c1ccccc1", + "Cc1cc(C(=O)O)c(C)n1C1CC1", + "CCCCc1ccc(C(=O)O)nc1", + "CC(=O)NCCc1ccc(O)cc1", + "CCOc1ccc(NC(C)=O)cc1", + "O=C(O)c1ccc(CN2CCCC2)s1", + "CC(C)N1Cc2cc(C(=O)O)sc2C1", + "Cc1nc(C2CCCC2)sc1C(=O)O", + "Cc1nc2c(o1)CCCC2CC(=O)O", + "COc1ccc(C(C)(N)C(=O)O)cc1", + "O=C(O)c1coc(C2CCCCC2)n1", + "O=C(O)c1ccc(CN2CCCC2)o1", + "CC(C)Cc1cc(C(=O)O)cc(=O)[nH]1", + "CCn1c(C)cc(C)c(C(=O)O)c1=O", + "CC(C)(C)Oc1ccc(C(=O)O)nc1", + "C[C@](N)(Cc1ccc(O)cc1)C(=O)O", + "O=C(O)c1ccc(CN2CCOCC2)s1", + "Cc1nc(C2CCCOC2)sc1C(=O)O", + "Cc1ccn(CC(C)(O)C(=O)O)c(=O)c1", + "Cc1cccc(=O)n1CC(C)(O)C(=O)O", + "C[C@](N)(Cc1ccc(O)c(O)c1)C(=O)O", + "COc1cc(C(=O)NCCO)ccc1O", + "Cc1ccc(S(=O)(=O)N2CCCC2C(=O)O)s1", + "O=C(O)C1CCCN(S(=O)(=O)c2cccs2)C1", + "O=C(O)C1CCCCN1S(=O)(=O)c1cccs1", + "Brc1cnc(OCC2CCCNC2)nc1", + "CC(C)[C@H](NC(=O)Nc1cscc1Br)C(N)=O", + "Nc1ncc(Br)cc1S(=O)(=O)N1CCCCC1", + "CC(C)CNC(=S)NNC(=O)c1ccc(Br)o1", + "CSc1ncc(Br)c(NCC2CCCO2)n1", + "NC1CCN(c2cccc(Cl)n2)CC1", + "CC1(NS(=O)(=O)c2cc(Cl)cnc2N)CCOC1", + "C[C@@]1(F)[C@H](O)[C@@H](CO)O[C@H]1n1ccc(N)nc1=O", + "CC(C)(C)OC(=O)N1Cc2[nH]nc(I)c2C1", + "Cn1cc(I)c(C(=O)NCC2CCCO2)n1", + "CNCC/C=C/c1cccnc1", + "c1cncc(C2CCCCN2)c1", + "c1cncc([C@@H]2CCCCN2)c1", + "Oc1ccc(N2CCNCC2)cc1", + "CCN(CC)C(=O)c1cccnc1", + "Cc1nc(C2CCCNC2)sc1C(=O)O", + "O=C(O)c1csc(CC2CCNCC2)n1", + "O=C(O)c1ccc(CN2CCNCC2)s1", + "Cc1nc(C2CCNCC2)sc1C(=O)O", + "Cc1csc(N2CCCC(C(=O)O)C2)n1", + "Cc1csc(N2CCC(C(=O)O)CC2)n1", + "CN1CCN(c2ccc(C(=O)O)s2)CC1", + "Cc1nn(C2CCOCC2)cc1C(=O)O", + "Cn1cc([C@@H]2OCCC[C@H]2C(=O)O)cn1", + "Cc1c(C(=O)O)cnn1C1CCOCC1", + "Cn1cc(C(=O)O)c(C2CCOCC2)n1", + "O=C(O)c1cc(CN2CCCCC2)on1", + "Cn1ccnc1[C@@H]1OCCC[C@H]1C(=O)O", + "COC(C)(C)C(=O)NCc1nc(C(=O)O)cs1", + "Cn1cc(S(=O)(=O)N2CCCC2)cc1C(=O)O", + "CS(=O)(=O)N1CCC(c2ncc(C(=O)O)s2)CC1", + "CC1(NC(=O)c2csc(S(N)(=O)=O)c2)CCOC1", + "CN(C)S(=O)(=O)c1ccc(C(=O)N2CC(O)C2)o1", + "Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]c1=O", + "NCCc1nc(C(=O)N2CCNC(=O)C2)cs1", + "CC(O)Cn1cnc2c1c(=O)n(C)c(=O)n2C", + "Cc1nn(C)cc1S(=O)(=O)NCc1ocnc1C", + "Cn1c(=O)c2c(ncn2CC(O)CO)n(C)c1=O", + "Nc1ncc2ncn(CC3(OCP(=O)(O)O)CC3)c2n1", + "Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1", + "Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O", + "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]1O", + "Nc1nc(=O)c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1", + "CCC(O)c1oc(=O)cc(OC)c1CO", + "Cc1nsc(Br)c1C(=O)NC(C)CC(C)O", + "CC(C)(C)OC(=O)N1CCn2c(Br)nnc2C1", + "CN(CC1CN(c2ncc(Br)cn2)C1)S(C)(=O)=O", + "CN(C1CCN(c2ncc(Br)cn2)C1)S(C)(=O)=O", + "CC(C)(CN)NS(=O)(=O)c1ccccc1Cl", + "Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O", + "CC(N)=NCc1cccc(CN)c1", + "Cc1nccnc1N1CCCCC1", + "COC(=O)[C@H]1CNC[C@@H]1c1cncn1C", + "COC(=O)c1cnc(C2CCNCC2)[nH]1", + "Cc1c(C(=O)O)nnn1CC1CCCC1", + "CN1CCN(Cc2nc(C(=O)O)cs2)CC1", + "COC(=O)C(Sc1nnc(N(C)C)s1)C1CC1", + "Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1N", + "C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1ccc(N)nc1=O", + "NC(CO)C(=O)NNCc1ccc(O)c(O)c1O", + "Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)nc1N", + "Cn1c(=N)ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1=O", + "CCSC1=NCN(Cc2cccs2)CN1", + "CCN(CC)c1cc(C)nc2ncnn12", + "NC(N)=NC(N)=NCCc1ccccc1", + "Nc1nc(=O)c2ncn(C[C@H](CO)CCO)c2[nH]1", + "Nc1nc(=O)c2ncn(CCC(CO)CO)c2[nH]1", + "CCN(CC)Cc1ccc(C(=O)O)s1", + "CCNc1ncc(S(=O)(=O)NCCOC)cc1Cl", + "CN(C)c1ccc(N(C)C)cc1", + "C1COC(NC(C2CC2)C2CC2)=N1", + "C[C@H](NC(=O)N1CC2CCC1C2)C(=O)O", + "O=C(O)C1CCN(C(=O)NC2CC2)CC1", + "CCNC(=O)N1C2CCC(C2)C1C(=O)O", + "CO[C@H]1CCN(S(=O)(=O)c2sc(C)nc2C)C1", + "CCC(C)NC(=O)c1cc(S(N)(=O)=O)c(C)s1", + "CC(=O)N1CCN(C(=O)CCC(=O)O)CC1", + "CCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21", + "O=C(O)CCCC[C@H]1[C@H]2NC(=O)N[C@H]2CS1(=O)=O", + "O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O", + "Cc1cc(NC2CCNCC2)ncn1", + "Cn1c(=O)cc(N2CCC(N)CC2)[nH]c1=O", + "O=C(O)CC1(Cn2cnnn2)CCCCC1", + "Cc1cnc(NCC2(S(N)(=O)=O)CCC2)nc1", + "Cn1cncc1C[C@H](NC(=O)CCN)C(=O)O", + "Cn1nncc1S(=O)(=O)N1CCC(C)(C)C1C(=O)O", + "Cn1nccc1C(NS(=O)(=O)N1CCOCC1)C(=O)O", + "CN=C(NC#N)NCCSCc1nc[nH]c1C", + "CC(C)(C)OC(=O)N1CCN[C@@H](C(F)(F)F)C1", + "NC12CC3CC(CC(C3)C1)C2", + "NC1=N[C@H]2[C@H](CS[C@H]2CCCCC(=O)O)N1", + "CC(C)(C)c1nsc(N2CC(S(C)(=O)=O)C2)n1", + "CCNS(=O)(=O)c1cc(NCCOC)ccn1", + "CN1CC2CN(S(=O)(=O)C3CC3)CCN2C1=O", + "CC(C)(C)c1nc(CN2CCCS2(=O)=O)no1", + "CCOC1CN(S(=O)(=O)c2c(C)cnn2C)C1", + "CC1CN(S(=O)(=O)c2cn(C)cn2)CCCO1", + "COCC(NS(=O)(=O)c1cnc(C(C)C)[nH]1)C(=O)O", + "CCCN[C@H]1CCc2nc(N)sc2C1", + "CCCN[C@@H]1CCc2nc(N)sc2C1", + "Cn1cc(CN2CCC(N)C2)c(C(N)=O)n1", + "CC(C)CC1CC(C(=O)O)CC(=O)N1", + "CN(C)C(=O)C1CCC(C(=O)O)CC1", + "CC(=O)NC1(C(=O)O)CCC(C)CC1", + "CC(=O)NC1(C(=O)O)CCCCCC1", + "CC(C)C(=O)N1CCC(C(=O)O)CC1", + "CC(C)C(=O)N1CCCCC1C(=O)O", + "C[C@H](NC(=O)C1CCCCC1)C(=O)O", + "COCC1(CO)C(=O)C2CCN1CC2", + "CC1O[C@@]2(CS1)CN1CCC2CC1", + "C[C@@H]1O[C@@]2(CS1)CN1CCC2CC1", + "CC1OC2(CS1)CN1CCC2CC1", + "FC1(F)CNCCC1N1CCCCC1", + "CCC(NC(=O)C1CCCN1)C(=O)OC", + "C[C@@H]1NC(=O)N[C@@H]1CCCCCC(=O)O", + "CC(C)c1nnc2n1CC(CN)CC2", + "Cc1c(S(=O)(=O)NC2CCNCC2)cnn1C", + "NNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21", + "Cc1n[nH]c(C)c1S(=O)(=O)N1CCCNCC1", + "Cc1nsc(N2CCCCC2CNS(C)(=O)=O)n1", + "CNS(=O)(=O)N1CCN(C(=O)Cn2ncn(C)c2=O)CC1", + "Cc1nnc(SCCCCSc2nnc(C)n2N)n1N", + "CC(O)CC1CCC(C(C)C(=O)O)O1", + "CC(O)CCC(O)CC1CCC(=O)O1", + "CN1CCCC(N2CCNCC2=O)C1", + "CC(C)c1nn(C(=O)NC(C)(C)C)c(=O)n1N", + "CCNc1nc(NC(C)(C)C)nc(SC)n1", + "OC[C@@H]1CCCN2CCCC[C@H]12", + "CC(C)CN1CCCC(C(=O)O)C1", + "CC(C)CN1CCC(C(=O)O)CC1", + "CC(C)CN1CCCCC1C(=O)O", + "CCC(C)NC(=O)C1CCNCC1", + "CC(C)C(C(=O)O)N1CCN(C)CC1", + "COC(=O)C(C)(C)CNC(=O)CCCN", + "COC(=O)C(NC(=O)C(C)CN)C(C)C", + "CCS(=O)(=O)C1CN(S(=O)(=O)N2CCCCC2)C1", + "CSC1=NC(C)(C)CCC(C)(C)N1", + "CCN(CC)C(=S)SSC(=S)N(CC)CC", + "CCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO", + "NC(N)=NCCN1CCCCCCC1", + "CN(C)S(=O)(=O)N1CCN(S(=O)(=O)N2CCCC2)CC1", + "CN(CCO)CCSSCCN(C)CCO", + "NCCCNCCCCNCCCN", + "O=C(O)c1cnc(-c2ccc(F)c(F)c2)s1", + "O=C(O)c1c[nH]c2cc(F)c(F)cc2c1=O", + "O=C(O)c1coc(-c2c(F)cccc2F)n1", + "Cl/C(=C\\n1cncn1)c1ccc(Cl)cc1Cl", + "O=C(O)c1cn[nH]c1-c1ccc(F)c(Cl)c1", + "O=C(O)c1ccc(Cl)c2ncccc12", + "O=C(O)c1ccc2ncccc2c1Cl", + "O=C(O)c1nc2ccccc2cc1Cl", + "O=C(O)c1cc(Cl)cc2cccnc12", + "O=C(O)c1c[nH]c2ccc(Cl)cc2c1=O", + "O=C(O)c1ncoc1-c1ccccc1Cl", + "O=C(O)c1coc(-c2ccccc2Cl)n1", + "O=C(O)c1cc(=O)c2ccc(Cl)cc2[nH]1", + "O=C(O)c1ccn(-c2c(F)cccc2F)n1", + "O=C(O)c1cn[nH]c1-c1c(F)cccc1F", + "O=C(O)c1cn(-c2ccccc2C(F)(F)F)nn1", + "O=C(O)c1cn(-c2cccc(C(F)(F)F)c2)nn1", + "O=C(O)c1cnn(-c2ccccn2)c1C(F)(F)F", + "Cc1cc(C(F)(F)F)c2cc(C(=O)O)oc2n1", + "O=C(O)c1cc2c(nc3ccccn32)s1", + "O=C(O)c1c[nH]c2c([N+](=O)[O-])cccc2c1=O", + "O=C(O)c1cc(=O)c2ccccc2o1", + "O=C(O)c1cccc(-n2cc(Br)cn2)c1", + "O=C1CN2Cc3c(ccc(Cl)c3Cl)NC2=N1", + "Cc1ccc2c(Cl)cc(Cl)c(O)c2n1", + "Cc1c(C(=O)O)nnn1-c1ccc(Cl)cc1F", + "Cc1c(C(=O)O)nnn1-c1ccc(F)c(Cl)c1", + "O=C(O)c1cn[nH]c1-c1ccc(Cl)cc1", + "O=C(O)c1cn[nH]c1-c1ccccc1Cl", + "O=C(O)c1cnn(-c2ccccc2Cl)c1", + "O=C(O)c1ccn(-c2ccc(Cl)cc2)n1", + "O=C(O)c1ccn(-c2cccc(Cl)c2)n1", + "O=C(O)c1cncn1-c1ccccc1Cl", + "O=C(O)c1ccn(-c2ccccc2Cl)n1", + "O=C(O)c1cccn1-c1ncccc1Cl", + "O=C(O)c1cn[nH]c1-c1cccc(Cl)c1", + "O=C(O)c1cnn(-c2ccncc2)c1C(F)F", + "Cc1c(C(=O)O)nnn1-c1ccc(F)c(F)c1", + "O=C(O)Cn1c(C(F)(F)F)nc2ccccc21", + "Cn1c(C(F)(F)F)nc2cc(C(=O)O)ccc21", + "O=S(=O)(Nc1nccs1)c1cccc(C(F)(F)F)c1", + "O=C(O)c1cc(-c2ccccc2F)n[nH]1", + "O=C(O)c1ccc(-n2cccn2)c(F)c1", + "O=C(O)c1ccn(-c2ccc(F)cc2)n1", + "O=C(O)c1cc(F)ccc1-n1ccnc1", + "O=C(O)c1ccn(-c2ccccc2F)n1", + "O=C(O)c1ccn(-c2cccc(F)c2)n1", + "O=C(O)c1cncn1-c1ccc(F)cc1", + "O=C(O)c1c(F)cccc1-n1cccn1", + "O=C(O)c1cc(F)ccc1-n1cccn1", + "O=C(O)c1cn[nH]c1-c1ccccc1F", + "O=C(O)c1cc(-c2ccc(F)cc2)n[nH]1", + "O=C(O)c1cn[nH]c1-c1ccc(F)cc1", + "O=C(O)c1ccc(Nc2nccs2)cc1F", + "O=C(O)Cn1cnc2ccc(F)cc2c1=O", + "Ic1cc(-c2ccccc2)ncn1", + "c1ccc2[nH]c(-c3cscn3)nc2c1", + "O=C(O)c1ccc2ccccc2n1", + "O=C(O)c1ccc2cnccc2c1", + "O=C(O)c1cccc2cnccc12", + "O=C(O)c1ccc2ncccc2c1", + "O=C(O)c1cnc2ccccc2c1", + "O=C(O)c1nccc2ccccc12", + "O=C(O)c1ccc2ccncc2c1", + "O=C(O)c1cccc2ccncc12", + "O=C(O)c1cncc2ccccc12", + "O=C(O)c1cccc2ncccc12", + "O=C(O)c1ccnc2ccccc12", + "O=C(O)c1nc(-c2ccccc2)cs1", + "O=C(O)c1ccc(-c2cscn2)cc1", + "O=C(O)c1csc(-c2ccccc2)n1", + "O=C(O)c1cnc(-c2ccccc2)s1", + "O=C(O)c1ncsc1-c1ccccc1", + "O=C(O)c1cccc(-c2cscn2)c1", + "O=C(O)c1ccc(-c2cnco2)cc1", + "O=C(O)c1ccc(O)c2ncccc12", + "O=C(O)c1cccc(-c2cnco2)c1", + "O=C(O)c1c[nH]c(=O)c2ccccc12", + "O=C(O)c1cnc(-c2ccccc2)o1", + "O=C(O)c1ncc2ccccc2c1O", + "O=C(O)c1coc(-c2ccccc2)n1", + "O=C(O)c1cc(=O)c2ccccc2[nH]1", + "O=C(O)c1cc2ccccc2c(=O)[nH]1", + "O=C(O)c1ccc2cccnc2c1O", + "O=C(O)c1csc(-c2ccc(O)cc2)n1", + "O=C(O)c1cccc(Oc2nccs2)c1", + "O=C(O)c1ccc(-c2ccco2)[nH]c1=O", + "O=C(O)c1cc(=O)c2cccc(O)c2[nH]1", + "Nc1nccc(-c2ccc(Br)cc2)n1", + "Brc1cnc(OC2(c3nccs3)COC2)nc1", + "Nc1nc(OCc2cc(Br)cs2)c2[nH]cnc2n1", + "Nc1nc(-n2cccn2)nc(-n2cccn2)c1Br", + "O=S(=O)(NNc1ccc(Cl)nn1)c1ccc(Cl)cc1", + "Cc1nnc(NC(=O)Nc2ccc(Cl)c(Cl)c2)s1", + "Cc1c(C(=O)O)nnn1-c1cccc(Cl)c1", + "Cc1c(C(=O)O)nnn1-c1ccccc1Cl", + "Cc1nc(C(=O)O)nn1-c1ccc(Cl)cc1", + "Cc1nc(C(=O)O)nn1-c1ccccc1Cl", + "O=C(O)c1cc(C2CC2)nc2c(Cl)cnn12", + "COc1cc(C(=O)O)n(-c2ncccc2Cl)n1", + "Cn1c(C(F)F)nc2cc(C(=O)O)ccc21", + "Cn1c(C(F)(F)C(=O)O)nc2ccccc21", + "Cc1nc2cc(F)c(F)cc2n1CC(=O)O", + "O=C(O)CCn1cnc2cc(F)c(F)cc21", + "O=C(O)c1cc(N2CCNC2=O)c(F)cc1F", + "NC(=O)c1cn(Cc2c(F)cccc2F)nn1", + "FC(F)(F)Cn1ccc(Cc2nc(-c3ncn[nH]3)no2)n1", + "Cc1cc(F)cc(-n2cc(C(=O)O)nn2)c1", + "Cc1nc(C(=O)O)nn1-c1ccc(F)cc1", + "O=C(O)c1cn(Cc2cccc(F)c2)nn1", + "Cc1cc(F)ccc1-n1cc(C(=O)O)nn1", + "Cc1c(C(=O)O)nnn1-c1ccc(F)cc1", + "Nc1nc(Oc2ccc(I)cc2)cc(=O)[nH]1", + "Nc1c(C(=O)O)cnc2ccccc12", + "O=C(O)c1ccc(-n2ccnc2)cc1", + "Cc1cccc2cc(C(=O)O)nnc12", + "O=C(O)c1cc(-c2ccccc2)n[nH]1", + "Nc1cc(C(=O)O)nc2ccccc12", + "O=C(O)c1cccc(-n2cccn2)c1", + "O=C(O)c1cnc(-c2ccccc2)[nH]1", + "O=C(O)c1ccnn1-c1ccccc1", + "Nc1nccc2cc(C(=O)O)ccc12", + "O=C(O)c1ccc(-n2cccn2)cc1", + "Nc1c(C(=O)O)ncc2ccccc12", + "O=C(O)c1cnn(-c2ccccc2)c1", + "O=C(O)c1cncn1-c1ccccc1", + "O=C(O)c1ccn(-c2ccccc2)n1", + "Cc1nc2ccccc2nc1C(=O)O", + "Cc1cc2nccnc2cc1C(=O)O", + "O=C(O)c1ccccc1-n1cccn1", + "O=C(O)c1ccc(-c2cnc[nH]2)cc1", + "O=C(O)c1cccc(-n2ccnc2)c1", + "O=C(O)c1ccccc1-c1cn[nH]c1", + "O=C(O)c1cn(-c2ccccc2)cn1", + "O=C(O)c1ccccc1-c1ncc[nH]1", + "O=C(O)c1cn[nH]c1-c1ccccc1", + "Nc1nc(C(=O)O)c(-c2ccccc2)s1", + "Cc1nc(-c2cccnc2)sc1C(=O)O", + "Cc1nc(-c2ccccn2)sc1C(=O)O", + "Nc1c(-c2ccccc2)nsc1C(=O)O", + "Nc1nc(-c2ccc(C(=O)O)cc2)cs1", + "O=C(O)Cc1csc(-c2ccccn2)n1", + "NC1=NC(=O)/C(=C/c2ccc(O)cc2)S1", + "O=C(O)c1ccc(-n2cc[nH]c2=O)cc1", + "O=C(O)c1cccc(-n2cc[nH]c2=O)c1", + "Cc1cc(-c2nc(C(=O)O)co2)ccn1", + "O=C(O)Cn1cnc2ccccc2c1=O", + "Cc1ccc2ncc(C(=O)O)c(=O)n2c1", + "O=C(O)c1cc(-n2ccnc2)ccc1O", + "O=C(O)Cc1n[nH]c(=O)c2ccccc12", + "O=C(O)C1=NNC(=O)C1c1ccccc1", + "O=C(O)Cn1ncc2ccccc2c1=O", + "O=C(O)c1nn(-c2ccccc2)cc1O", + "Cc1cccn2c(=O)c(C(=O)O)cnc12", + "Cc1ccn2c(=O)c(C(=O)O)cnc2c1", + "O=C(O)c1cc(=O)n(-c2ccccc2)[nH]1", + "O=C(O)CCN1C(=O)c2cccnc2C1=O", + "O=C(Nc1cccnc1)c1cccs1", + "Cc1csc2c(=O)n(Cc3csnn3)cnc12", + "Cc1cccn2c(=O)c(-c3nn[nH]n3)cnc12", + "Nc1nnc(SCC(=O)Nc2cccc3nsnc23)s1", + "COc1ccc2ccc(=O)oc2c1", + "Cc1cc(=O)c2c(O)cc(O)cc2o1", + "Cc1cc(=O)oc2cc(O)c(O)cc12", + "Oc1cc(O)c2c(O)cc(O)cc2c1", + "COc1cc2ccc(=O)oc2c(O)c1O", + "Cc1cc(C(F)F)nn1CC(=O)Nc1ncc(Br)s1", + "O=S(=O)(NCc1cccnc1)c1ccc(Br)s1", + "Nc1ncc(Cc2ccc(Br)cc2)s1", + "CCSc1nnc(NC(=O)c2cncc(Br)c2)s1", + "Cn1ccc(NS(=O)(=O)c2cccc(Cl)c2F)n1", + "Nc1nc(SCC(=O)Nc2ccc(F)c(Cl)c2)n[nH]1", + "O=C(O)CCc1nc2c(Cl)cccc2[nH]1", + "CCc1nc2ccc(Cl)cn2c1C(=O)O", + "O=C(O)c1cc(N2CCNC2=O)ccc1Cl", + "O=C(O)c1ccc(Cl)c(N2CCNC2=O)c1", + "Nc1ccc(S(=O)(=O)Nc2ccc(Cl)nn2)cc1", + "O=C(CS(=O)(=O)c1ccc(Cl)cc1)Nc1ncn[nH]1", + "CC(=O)Nc1ccccc1C(F)(F)C(=O)O", + "CC(SC(F)(F)F)C(=O)Nc1ncnn1-c1ncccn1", + "O=C(O)c1cc(N2CCNC2=O)ccc1F", + "CCc1nnc(NC(=O)c2ccc(F)nc2)s1", + "CCOC(=O)c1cccn2c(I)cnc12", + "COC(=O)c1ccc2c(I)n(C)nc2c1", + "CCOC(=O)c1cn2cc(I)ccc2n1", + "Cc1sc(C)c(-c2ccncn2)c1I", + "O=C(NCc1ccccn1)c1[nH]ncc1I", + "Nc1cc(-c2ccncc2)c[nH]c1=O", + "Cn1nc(C(=O)O)cc1-c1cccnc1", + "Cc1c(C(=O)O)cnn1-c1ccccn1", + "Cn1cc(C(=O)O)c(-c2cccnc2)n1", + "Cn1cnc(-c2ccc(C(=O)O)cc2)n1", + "O=C(O)Cn1cc(-c2ccccc2)nn1", + "Cn1cc(C(=O)O)c(-c2ccncc2)n1", + "O=C(O)c1cc2nccc(C3CC3)n2n1", + "O=C(O)c1cccc(Cn2ccnn2)c1", + "Cc1cccc(-n2cc(C(=O)O)nn2)c1", + "Cn1cc(-c2ccc(C(=O)O)nc2)cn1", + "O=C(O)c1ccccc1Cn1cncn1", + "Cc1cc(-n2cncn2)ccc1C(=O)O", + "Cc1cc(C(=O)O)ccc1-n1cncn1", + "Cn1cc(-c2ncccc2C(=O)O)cn1", + "Cc1cc(C(=O)O)nn1-c1ccccn1", + "CNc1ncnc2cc(C(=O)O)ccc12", + "Cn1ncnc1-c1ccc(C(=O)O)cc1", + "Cn1nc(-c2ccncc2)cc1C(=O)O", + "O=C(O)CNc1ncnc2ccccc12", + "O=C(O)c1cccc(Cn2cncn2)c1", + "Cn1cc(-c2cncc(C(=O)O)c2)cn1", + "O=C(O)Cn1cnc(-c2ccccc2)n1", + "O=C(O)Cc1ccc(-n2cnnc2)cc1", + "O=C(O)c1ccc2nnc(C3CC3)n2c1", + "Cc1ccc(-n2cc(C(=O)O)nn2)cc1", + "Cc1nc(C(=O)O)nn1-c1ccccc1", + "Cc1nccn1-c1ccnc(C(=O)O)c1", + "Cn1cc(-n2cc(C(=O)O)ccc2=O)cn1", + "CSc1nc(=O)c(-c2ccccc2)n[nH]1", + "Nc1cccc(-c2ccco2)c1", + "N/C=C1\\Cc2ccccc2C1=O", + "CC(=O)c1c[nH]c2ccccc12", + "Cc1cc(=O)oc2cc(N)ccc12", + "COc1c[nH]c(=O)c2ccccc12", + "Cc1ccc2c(C)c(C(=O)O)sc2n1", + "Cc1cc(C)c2cc(C(=O)O)sc2n1", + "O=C(O)CCc1nc2ccccc2s1", + "Cc1ccnc2sc(C(=O)O)c(C)c12", + "O=C(O)CCc1nc2ccccc2o1", + "O=C(O)CN1Cc2ccccc2C1=O", + "O=C1CC(C(=O)O)c2ccccc2N1", + "O=C(O)CC1C(=O)Nc2ccccc21", + "O=C(O)CC1NC(=O)c2ccccc21", + "O=C(O)CCn1sc2ccccc2c1=O", + "Cc1ccc(-c2nc(C)c(C(=O)O)s2)o1", + "O=C(O)C1CSC(c2ccccc2O)=N1", + "Cc1ccc(-c2nc(CC(=O)O)cs2)o1", + "Cc1sc(CC(=O)O)nc1-c1ccco1", + "CCOc1ccnc2sc(C(=O)O)cc12", + "Cc1nc(-c2cc(C(=O)O)oc2C)cs1", + "C[C@@H](C(=O)O)n1sc2ccccc2c1=O", + "O=C1CCSc2ccc(C(=O)O)cc2N1", + "Cc1cc(-c2oc(C)cc2C(=O)O)no1", + "Cc1cc(=O)oc2cc(OP(=O)(O)O)ccc12", + "C=CCNc1ncnc2ccc(Br)cc12", + "O=S(=O)(NCc1cccnn1)c1ccccc1Br", + "NS(=O)(=O)c1cnccc1Nc1cccc(Br)c1", + "Cn1c(NC(=O)c2ccc(Br)o2)cc(=O)n(C)c1=O", + "Brc1c(NC2=NCCN2)ccc2nccnc12", + "O=C(Cn1cncn1)N/N=C/c1cccc(Br)c1", + "COc1c(Cl)cc(C(=O)NC2=NCCS2)cc1Cl", + "Cc1cc(C)n(S(=O)(=O)c2cc(Cl)ccc2Cl)n1", + "OC1CN(c2nc3cc(Cl)cc(Cl)c3o2)CC1O", + "COc1cc(Cl)c(S(=O)(=O)n2ccc(C)n2)cc1Cl", + "COc1c(S(=O)(=O)n2cnc(C)c2)ccc(Cl)c1Cl", + "Cc1cc2n(n1)SC(Nc1cc(Cl)ccc1Cl)N2", + "Nc1cc(N)nc(SCc2ccc(Cl)c(Cl)c2)n1", + "O=C(O)C1CCCN1c1ncc(C(F)(F)F)cc1Cl", + "O=C(O)c1cn(CCNS(=O)(=O)c2ccc(F)c(Cl)c2)nn1", + "Cc1ccc(NC(=O)Nc2cncc(Cl)n2)cn1", + "O=C(NC1(C(=O)O)CC1)c1ccccc1Cl", + "O=C(O)c1ccc(Cl)c(N2CCCC2=O)c1", + "O=C(O)C1CC(=O)N(c2ccccc2Cl)C1", + "O=C(O)c1cc(N2CCCC2=O)ccc1Cl", + "O=C(O)C1CC(=O)N(c2ccc(Cl)cc2)C1", + "O=C(O)C1CC(=O)N(c2cccc(Cl)c2)C1", + "O=C(O)c1ccc(NC(=O)C2CC2)cc1Cl", + "NC(=O)N1C[C@@H]2Oc3c(F)ccc(F)c3O[C@@H]2C1", + "Cn1cccc1-c1cc(C(F)(F)F)nc(NC(N)=S)n1", + "O=C(NCC1(C(=O)O)CC1)c1cscc1C(F)(F)F", + "O=C(c1cccs1)N1CCC(C(=O)O)(C(F)(F)F)C1", + "FC1(F)CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1", + "O=C(O)c1cc(N2CCCC2=O)ccc1F", + "O=C(O)C1(C(=O)Nc2ccc(F)cc2)CC1", + "O=C(O)C1CC(=O)N(c2ccc(F)cc2)C1", + "O=C(O)C1CC(=O)N(c2cccc(F)c2)C1", + "Nc1ccc(-c2ccccc2)cn1", + "Cc1nc(Cc2ccccn2)sc1C(=O)O", + "Nc1ncc(Cc2cccc(C(=O)O)c2)s1", + "Nc1nc(-c2ccccc2)c(CC(=O)O)s1", + "CC1=NN(c2ccc(C(=O)O)cc2)C(=O)C1", + "O=C(O)CCn1cnc2ccccc2c1=O", + "Cc1c[nH]c(=O)n1-c1cccc(C(=O)O)c1", + "Cc1ccc(-n2cc(O)c(C(=O)O)n2)cc1", + "Cc1c[nH]c(=O)n1-c1ccc(C(=O)O)cc1", + "COc1ccc(-n2ccc(C(=O)O)n2)cc1", + "Cc1ccc(-n2[nH]c(C(=O)O)cc2=O)cc1", + "Cn1ccnc1Oc1cccc(C(=O)O)c1", + "Cc1ccc2c(=O)c(C(=O)O)cn(C)c2n1", + "Cc1cccc2c(=O)n(CC(=O)O)cnc12", + "Cn1cc(Oc2ccccc2C(=O)O)cn1", + "O=C(O)CCc1nc2ccccc2[nH]c1=O", + "Cc1nc2ccccc2c(=O)n1CC(=O)O", + "Cc1nn(CC(=O)O)c(=O)c2ccccc12", + "O=C(O)CCn1ncc(=O)c2ccccc21", + "Cn1nc(CC(=O)O)c2ccccc2c1=O", + "COc1c(C(=O)O)cnn1-c1ccccc1", + "COc1cccc(-n2ccc(C(=O)O)n2)c1", + "O=C(O)c1ccc2[nH]c(=O)n(C3CC3)c2c1", + "O=C(O)CC1=NN(c2ccccc2)C(=O)C1", + "O=C(O)CC1SC(Nc2ccccc2)=NC1=O", + "COc1ccc2cnn(CC(=O)O)c(=O)c2c1", + "O=C(O)c1csc(CCNC(=O)c2ccco2)n1", + "Nc1ccccc1NC(=O)c1cnccn1", + "COC(=O)N/N=C/c1c[n+]([O-])c2ccccc2[n+]1[O-]", + "Cn1c(CSc2nc3ccccc3s2)n[nH]c1=S", + "Cn1c(SCC(=O)Nc2ncn[nH]2)nc2ccsc2c1=O", + "O=C(CCn1cnnn1)Nc1nc(-c2cccs2)cs1", + "Cn1nnnc1SCC(=O)Nc1nc(-c2cccs2)cs1", + "O=C(CSc1nnnn1-c1ccccc1)Nc1ncn[nH]1", + "COc1ccc2c(C)cc(=O)oc2c1", + "Cc1cc2c(C)cc(O)cc2c(=O)o1", + "COc1ccc2oc(=O)cc(C)c2c1", + "O=C(O)C1=C(c2ccccc2)SCCO1", + "COc1cc2ccc(=O)oc2c(OC)c1O", + "COc1cc2ccc(=O)oc2c(O)c1OC", + "COc1cc2c(c(O)c1C(=O)O)C(=O)OCC2", + "COc1cc(S(=O)(=O)n2ccc(C)n2)ccc1Br", + "Brc1ccc([C@H]2CN3CCSC3=N2)cc1", + "CCn1cc(Br)c(C(=O)Nc2cccnc2)n1", + "Cc1ccc(/C=N/NC(=O)c2c(Br)cnn2C)o1", + "CN1C(=O)C2CN(c3ncc(Br)cn3)CC2C1=O", + "Clc1ccc([C@]23CNC[C@H]2C3)cc1Cl", + "Clc1ccc(C23CNCC2C3)cc1Cl", + "O=C1Nc2cc(Cl)c(Cl)cc2N2CCNCC12", + "CCn1nnc(NC(=O)COc2ccc(Cl)cc2Cl)n1", + "CC(Oc1ccc(Cl)cc1Cl)C(=O)Nc1nnn(C)n1", + "Cc1cc(C(=O)N[C@@H](C)C(=O)O)c(Cl)cc1F", + "Clc1ccc2c(n1)c(I)nn2C1CCCCO1", + "CCCn1nnc(NC(=O)c2cc(I)ccc2Cl)n1", + "O=C(Nc1ccc(Cl)cc1)NC1(C(=O)O)CC1", + "CS(=O)(=O)CCn1ncc2cccc(Cl)c2c1=O", + "Cc1cc(C(F)F)c2c(C)nn(CC(=O)O)c2n1", + "O=C(O)[C@@H]1CNC[C@H]1c1ccc(F)cc1F", + "CC(C)C(=O)Nc1cc(C(=O)O)c(F)cc1F", + "O=C(O)CCNC(=O)c1cccc(OC(F)F)c1", + "O=C(O)[C@H]1CCCN1S(=O)(=O)c1c(F)cccc1F", + "O=C(NC(CO)C(=O)O)c1ccccc1OC(F)F", + "FC(F)(F)c1ccc(CSC2=NCCN2)cc1", + "CCN(CC(F)(F)F)C(=O)c1cn2cccnc2n1", + "FC(F)(F)CN1CCC(c2nc(-c3cocn3)no2)C1", + "NS(=O)(=O)CCc1cn(-c2ccccc2C(F)(F)F)nn1", + "CS(=O)(=O)NCc1cn(-c2cccc(C(F)(F)F)c2)nn1", + "O=C1CN(C(=O)Nc2cc(C(F)(F)F)c[nH]c2=O)CCN1", + "Cn1c(C(F)(F)F)nn(CCNC(=O)c2ccco2)c1=O", + "Cc1cc(C(F)(F)F)nn1CCC(=O)Nc1nccs1", + "NC(Cc1c[nH]c2cc(F)ccc12)C(=O)O", + "O=C(O)CNC(=O)CNC(=O)c1ccc(F)cc1", + "CCCc1nnc(NC(=O)c2ccc(F)cn2)s1", + "CCc1nnc(-c2ccc(OC)c(I)c2)o1", + "CCOC(=O)c1nc2ccc(C)cn2c1I", + "CCOC(=O)c1nc2cc(C)ccn2c1I", + "COc1nc(Nc2ccc(I)cc2)nc(OC)n1", + "Cn1cc(Nc2cccc(C(=O)O)c2)cn1", + "Cc1nc(C)n(-c2ccc(C(=O)O)cc2)n1", + "CCc1nc(C(=O)O)nn1-c1ccccc1", + "CCc1ccccc1-n1cc(C(=O)O)nn1", + "Cn1ccc(Nc2ccc(C(=O)O)cc2)n1", + "Cc1cccc(-n2nnc(C(=O)O)c2C)c1", + "Cc1cc(C(=O)O)c(C)n1-c1ncccn1", + "CN(C)c1ncnc2cc(C(=O)O)ccc12", + "Cc1cc(C)n(-c2ccc(C(=O)O)cn2)n1", + "Cc1c(CC(=O)O)nnn1-c1ccccc1", + "CCc1c(C(=O)O)cnn1-c1ccccn1", + "CCNc1ncnc2cc(C(=O)O)ccc12", + "Cc1nnc(-c2ccc(C(=O)O)cc2)n1C", + "CCc1ccc(-n2cc(C(=O)O)nn2)cc1", + "Cn1ncc2c(C(=O)O)cc(C3CC3)nc21", + "Cn1cc(Nc2ccccc2)c(C(=O)O)n1", + "Cc1ccc(-n2nnc(C(=O)O)c2C)cc1", + "CCn1cnnc1-c1ccc(C(=O)O)cc1", + "O=S(=O)(Nc1cnc(C2CC2)nc1)c1ccsc1", + "O=S(=O)(Nc1cnc(C2CC2)nc1)c1ccoc1", + "CNC(=O)CNC(=O)c1cnc(-c2ccco2)s1", + "Cn1ccc(S(=O)(=O)Nc2cccc(C(=O)O)c2)n1", + "Cc1oc2nc[nH]c(=O)c2c1C(=O)NC(C)C(=O)O", + "CSc1nc(=O)c(Cc2ccccc2)n[nH]1", + "O=C(Nc1nc2c(s1)CNCC2)c1ccsc1", + "Nc1ccc(N=Nc2ccccc2)c(N)n1", + "Cc1cccc2c(C=O)cn(C)c12", + "Cc1ccc(C)n1-c1ccsc1C(=O)O", + "CCOC(=O)c1c(-c2cccs2)csc1N", + "O=C1CC(C(=O)O)(c2ccccc2)CN1", + "O=C1CCCc2cc(C(=O)O)ccc2N1", + "CN1CC(C(=O)O)c2ccccc2C1=O", + "COc1cccc2[nH]cc(CC(=O)O)c12", + "C[C@@H](C(=O)O)N1Cc2ccccc2C1=O", + "O=C(O)c1ccc(NC(=O)C2CC2)cc1", + "O=C(O)c1cccc(NC(=O)C2CC2)c1", + "COc1ccc2[nH]c(C)c(C(=O)O)c2c1", + "CN1C(=O)CCc2cc(C(=O)O)ccc21", + "O=C(O)CN1CCc2ccccc2C1=O", + "O=C(O)C1CC(=O)N(c2ccccc2)C1", + "O=C(O)C1(C(=O)Nc2ccccc2)CC1", + "O=C(O)c1ccc(N2CCCC2=O)cc1", + "O=C(O)c1cccc(C(=O)NC2CC2)c1", + "O=C(O)CN1C(=O)CCc2ccccc21", + "O=C(O)CCN1Cc2ccccc2C1=O", + "CC(=O)N1c2ccccc2CC1C(=O)O", + "COc1ccc2c(ccn2CC(=O)O)c1", + "O=C(O)c1ccc(C(=O)NC2CC2)cc1", + "CC(=O)N1CCc2cc(C(=O)O)ccc21", + "CN1C(=O)CC(C(=O)O)c2ccccc21", + "CN1C(=O)CCc2ccc(C(=O)O)cc21", + "O=C(O)c1cccc(N2CCCC2=O)c1", + "O=C(O)C1CCN1C(=O)c1ccccc1", + "COc1ccc2[nH]cc(CC(=O)O)c2c1", + "O=C(O)CCN1C(=O)CSc2ccccc21", + "CC(O)(Cn1ccc2sccc2c1=O)C(=O)O", + "C[S+]([O-])CCNC(=O)c1ccc2c(Br)cnn2c1", + "OC(CCNc1ncc(Br)cn1)c1ccsc1", + "Cc1ccsc1C(O)CNc1ncc(Br)cn1", + "CC(C)(C)c1nnc(NC(=O)c2sccc2Br)s1", + "Cc1cc(C)nc(NC(=O)c2nn(C)cc2Br)n1", + "CC(C)c1nnc(NC(=O)c2nc(S(C)(=O)=O)ncc2Br)s1", + "CCNC(=O)/C=C/c1cccc(Br)c1", + "CC(Oc1c(Cl)cccc1Cl)C1=NCCN1", + "CC1=NCCN1S(=O)(=O)c1cc(C)c(Cl)cc1Cl", + "CC1=NN(C(=O)c2c(Cl)c(C)nn2C)C(O)(C(F)(F)F)C1", + "NS(=O)(=O)CCc1cn(Cc2ccc(F)c(Cl)c2)nn1", + "CC(C)(C)C(=O)Nc1nc(Cl)c2c(I)c[nH]c2n1", + "CCOCc1nnc(NS(=O)(=O)c2ccc(Cl)cc2)s1", + "Cc1c(C(NS(=O)(=O)c2ccc(Cl)s2)C(=O)O)cnn1C", + "C[S+]([O-])CCNc1ccc2cc(Cl)cnc2n1", + "O=C(O)C1CCN(c2ccccc2Cl)C1", + "CC1(C)[C@H](C(=O)O)[C@H]1c1ccncc1Cl", + "CC(C)C(=O)Nc1ccc(Cl)c(C(=O)O)c1", + "CS(=O)(=O)c1cc(C(=O)NC2CC2)ccc1Cl", + "CCc1cc(NCc2cc(C(F)F)on2)ncn1", + "O=C(CSc1nc(=O)cc(C(F)(F)F)[nH]1)N1CCCC1", + "FC(F)(F)c1nc(N2CCCCC2)c2[nH]cnc2n1", + "Cn1ccc(CNC(=O)c2cc(C(F)(F)F)n(C)n2)n1", + "FC(F)(F)c1cccc(C2CNCCO2)c1", + "C[C@](N)(Cc1ccc(OC(F)(F)F)cc1)C(=O)O", + "Cc1cc(C(=O)N2N=C(C(F)F)CC2(O)C(F)F)nn1C", + "O=S(=O)(Cc1cnn(CCF)c1)c1ccccn1", + "O=C(O)C1CCN(c2ccccc2F)C1", + "O=C(O)c1ccc(N2CCCC2)c(F)c1", + "O=C(O)c1ccc(F)c(N2CCCC2)c1", + "O=C(O)[C@@H]1CNC[C@H]1c1cccc(F)c1", + "CC(C)(NC(=O)c1ccc(F)cc1)C(=O)O", + "CC(=O)NC(C(=O)O)c1ccc(F)c(C)c1", + "O=C(O)C1CCCN1S(=O)(=O)c1ccc(F)cc1", + "O=C(O)C1CCCN1S(=O)(=O)c1ccccc1F", + "CC(C)Nc1ncnc2ccc(I)cc12", + "Ic1nn(C2CCCCO2)c2cccnc12", + "O[C@H]1CCN2Cc3ccccc3N=C12", + "Cc1cc(=O)n(-c2ccccc2)n1C", + "CC(Cn1cnc2ccccc21)C(=O)O", + "O=C(O)C1CN=C(c2ccccc2)NC1", + "N[C@H](Cc1c[nH]c2ccccc12)C(=O)O", + "CC(Cn1ncc2ccccc21)C(=O)O", + "CC(C)n1cnc2cc(C(=O)O)ccc21", + "CCc1nc2ccccc2n1CC(=O)O", + "CC1=NN(c2ccc(C(=O)O)cc2)CC1", + "O=C(O)c1ccc(NC2=NCCC2)cc1", + "NC(Cc1c[nH]c2ccccc12)C(=O)O", + "N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O", + "O=C1c2cccnc2OC[C@@H]2CCCN12", + "OCCCc1nc(O)c2ccccc2n1", + "CCc1nc(C)c2c(C)c(C(=O)O)sc2n1", + "Cc1cc(C)n(Cc2csc(C(=O)O)c2)n1", + "Cc1cc(C)n(Cc2ccc(C(=O)O)s2)n1", + "Cc1ccc(C)n1-c1nc(CC(=O)O)cs1", + "CC(c1cc2ccccc2s1)N(O)C(N)=O", + "COC(=O)c1sc(NCc2ccsc2)nc1C", + "O=C(O)CCCNc1nc2ccccc2o1", + "O=C(O)c1cccc(N2CCCNC2=O)c1", + "Cn1c(=O)n(CCC(=O)O)c2ccccc21", + "CN1CCC(=O)Nc2cc(C(=O)O)ccc21", + "O=C(O)c1cccc(C(=O)N2CCCC2)n1", + "O=C(Nc1cccc(C(=O)O)c1)NC1CC1", + "O=C(Nc1ccc(C(=O)O)cc1)NC1CC1", + "O=C(O)[C@@H]1CCCN1C(=O)c1ccccn1", + "CC1CC(=O)Nc2cc(C(=O)O)ccc2N1", + "Cc1nc2cc(C(=O)O)ccc2n1CCO", + "O=C(O)C1CCCN1C(=O)c1ccncc1", + "CCn1c(=O)n(CC(=O)O)c2ccccc21", + "Cc1cc(C(=O)O)ccc1N1CCNC1=O", + "O=C(O)C1CC(=O)N(Cc2ccccn2)C1", + "Cc1c(C(=O)O)cccc1N1CCNC1=O", + "CC(C)n1c(=O)[nH]c2ccc(C(=O)O)cc21", + "Cc1cc(C(=O)O)c2c(C(C)C)noc2n1", + "Cc1cc(C)n(Cc2ccc(C(=O)O)o2)n1", + "Cc1cc(NC(=O)C2(C(=O)O)CC2)ccn1", + "O=C(O)C1CC(=O)N(Cc2cccnc2)C1", + "N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O", + "COc1ccc(C(=O)O)cc1N1CCNC1=O", + "Cc1nc(CCNS(=O)(=O)c2ccoc2)sc1C(=O)O", + "CSc1nc2sc3c(c2c(=O)[nH]1)CCCC3", + "N[C@@H](Cc1ccccc1)c1nccs1", + "c1ccc([C@H]2CN3CCSC3=N2)cc1", + "c1ccc(C2CN3CCSC3=N2)cc1", + "CSc1nc2sc3c(c2c(=S)[nH]1)CCCC3", + "CC(C)(C(=O)O)n1cc(-c2ccccn2)nn1", + "CCOC(=O)NNc1nncc2ccccc12", + "Cc1ncc([N+](=O)[O-])n1CCc1ccncc1", + "NC(=O)CCNC(=O)c1ccc2nc(N)sc2c1", + "CN1CCCC(c2nc(-c3ccsn3)no2)C1=O", + "Cc1ccnc(NS(=O)(=O)c2ccc(N)cc2)n1", + "Cc1cc(C(=O)Nc2nc3c(s2)CNCC3)no1", + "CCOC(=O)c1cnc(SC)nc1Sc1nnc(C)s1", + "Cc1nn2c(S(=O)(=O)NCc3cccs3)c(C)nc2s1", + "Cc1cc(C(=O)NCc2nc(C)c(C(=O)O)s2)n[nH]1", + "COc1nccnc1NS(=O)(=O)c1ccc(N)cc1", + "COc1cnc(NS(=O)(=O)c2ccc(N)cc2)nc1", + "COc1ccc(NS(=O)(=O)c2ccc(N)cc2)nn1", + "COc1cc(NS(=O)(=O)c2ccc(N)cc2)ncn1", + "COC(=O)[C@H](C)NC(=O)c1ccc2[nH]c(=O)[nH]c2n1", + "Cc1cc(S(=O)(=O)Nc2cnn(CC(N)=O)c2)sc1C(=O)O", + "CCC(=O)c1cc2c(cc1OC)OCO2", + "NS(=O)(=O)NCCNc1nonc1C(=Nc1ccc(F)c(Br)c1)NO", + "O=C(O)C1CCN(c2cccc(Br)n2)CC1", + "O=C1OCCN1C1CCN(c2ncc(Br)cn2)C1", + "Cn1cc(Br)cc(NC(=O)NC2(C(N)=O)CC2)c1=O", + "CCc1cc(C(=O)N(C)c2ncc(Br)s2)n(C)n1", + "CCOc1c(Cl)cc(Cl)cc1CNc1nnnn1C", + "Cn1nnnc1SCCNCc1c(Cl)cccc1Cl", + "CN(C)CCC(=O)c1ccc(Cl)c(Cl)c1", + "Cc1ccc(Cl)c(S(=O)(=O)NC(=O)C(C)C)c1Cl", + "Clc1ccc(OC[C@@H]2C[C@H]3C[C@H]3N2)cn1", + "O=C(O)C1CCN(c2ccc(Cl)cn2)CC1", + "O=C(O)C1CCCN(c2ncccc2Cl)C1", + "Cn1cc(Cl)cc1C(=O)NC1(C(=O)O)CCSC1", + "Cc1ccc(Cl)cc1S(=O)(=O)NCCc1ncn[nH]1", + "CC(CNS(=O)(=O)c1ccc(Cl)cc1)n1cncn1", + "C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(Cl)ncnc21", + "Cn1nnnc1SCCNC(=O)Nc1ccc(Cl)cc1", + "NC/C(=C/F)CCc1ccc(F)cc1", + "O=C(O)C1CCCN(C(=O)c2cnn(C(F)F)c2)C1", + "COCCS(=O)(=O)NCc1nc2c(F)c(F)ccc2[nH]1", + "O=C(NCC1(O)CCCC1)c1ncsc1C(F)(F)F", + "Nc1ncnc2c1c(I)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O", + "CN[C@@H]1Cc2cccc3[nH]c(=O)n(c23)C1", + "NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12", + "Cc1c(N)c(=O)n(-c2ccccc2)n1C", + "C[C@@H]1CC(=O)NN=C1c1ccc(N)cc1", + "CC(C)Cn1ncc2cc(C(=O)O)cnc21", + "CC(C)Cc1nnc2c(C(=O)O)cccn12", + "Cc1ccc(C)n1-c1c(C(=O)O)cnn1C", + "Cc1cc(C(=O)O)c(C)n1-c1cnn(C)c1", + "Cc1cc(C(=O)O)c(C)n1-c1ccn(C)n1", + "Cc1cc(C(=O)O)c2cnn(C(C)C)c2n1", + "Cc1nc2ccnn2c(C)c1CCC(=O)O", + "CCC(C)n1ncc2cc(C(=O)O)cnc21", + "Cc1cc(C(=O)O)nc2c(C(C)C)cnn12", + "CC(C)(C)c1nnc2ccc(C(=O)O)cn12", + "Cc1sc2ncnc(NC(C)C(=O)O)c2c1C", + "Cc1cc(C)c2c(OCC(=O)O)nn(C)c2n1", + "CN1CCN(c2cccc(C(=O)O)n2)CC1=O", + "Cc1cc(=O)n(CCC(=O)O)c2nn(C)cc12", + "Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C", + "Cc1cc(S(=O)(=O)Nc2cnn(CC(=O)O)c2)c(C)s1", + "COc1ccc2c(C)nc(N=C(N)N)nc2c1", + "Cc1cc(C)n2nc(C(=O)N(C)CC(=O)O)nc2n1", + "C=C1O[C@@](CO)(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O", + "Cc1ncc(S(=O)(=O)NCc2nncn2C)cc1C(=O)O", + "Cn1nnnc1SCc1cccc(CSc2nnnn2C)n1", + "NC1(C(=O)O)CCc2ccccc2C1", + "Cc1cccc2c1CCNC2C(=O)O", + "CC1CC(C(=O)O)c2ccccc2N1", + "O=C(O)c1cccc(N2CCCC2)c1", + "O=C(O)C1NCCC1c1ccccc1", + "O=C(O)C1CCCN1c1ccccc1", + "O=C(O)CNC1Cc2ccccc2C1", + "O=C(O)[C@H]1CC[C@H](c2ccccc2)N1", + "CN1CCc2cc(CC(=O)O)ccc21", + "NC1(C(=O)O)CC(c2ccccc2)C1", + "CNC1(C(=O)O)CCc2ccccc21", + "CN1CC(C(=O)O)Cc2ccccc21", + "CC(C(=O)O)N1CCc2ccccc21", + "O=C(O)CC1NCCc2ccccc21", + "O=C(O)C1CCNC1c1ccccc1", + "O=C(O)c1ccccc1N1CCCC1", + "O=C(O)c1ccc2c(c1)CCNCC2", + "O=C(O)[C@@H]1CNC[C@H]1c1ccccc1", + "CN1CC(CC(=O)O)c2ccccc21", + "O=C(O)C1CCN(c2ccccc2)C1", + "O=C(O)c1cc2c([nH]c1=O)CCCCC2", + "CC(C)C(=O)Nc1ccc(C(=O)O)cc1", + "COc1cccc2c1CCN[C@@H]2C(=O)O", + "CC(C)NC(=O)c1ccc(C(=O)O)cc1", + "Cc1ccc(C(=O)NCC(=O)O)cc1C", + "CCC(=O)Nc1c(C)cccc1C(=O)O", + "CC(C)(NC(=O)c1ccccc1)C(=O)O", + "CC(=O)Nc1c(C)cc(C)cc1C(=O)O", + "Cc1cc(C)cc(C(=O)NCC(=O)O)c1", + "Cn1cc(C(=O)O)c2c(c1=O)CCCC2", + "CCC(=O)Nc1ccc(C)cc1C(=O)O", + "COc1ccc2c(c1)NC(C(=O)O)CC2", + "CC(=O)NC(Cc1ccccc1)C(=O)O", + "CC(=O)N(C)Cc1ccc2c(c1)OCO2", + "Cc1cccc(N2CC(CO)OC2=O)c1", + "COc1ccc(/C=C/C(N)=O)cc1OC", + "COc1cc2c(cc1OC)C(=O)NCC2", + "O=C(O)CNC(=O)CCc1ccccc1", + "O=C(O)CCC(=O)N1CCc2sccc2C1", + "O=C(O)CNC(=O)c1cc2c(s1)CCCC2", + "O=C(O)c1cccc(N=S2(=O)CCCC2)c1", + "Cc1occc1C(=O)NC1(C(=O)O)CCC1", + "O=C(O)C1CCCN(C(=O)c2ccco2)C1", + "O=C(O)C1CCCCN1C(=O)c1ccco1", + "O=C(O)C1CCN(C(=O)c2ccco2)CC1", + "CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O", + "N[C@@H](CC(=O)OCc1ccccc1)C(=O)O", + "O=C(O)CC1COCCN1C(=O)c1ccsc1", + "O=C(O)CC1COCCN1C(=O)c1cccs1", + "O=C(O)c1ccccc1S(=O)(=O)N1CCCC1", + "O=C(O)[C@H]1CCCN1S(=O)(=O)c1ccccc1", + "O=C(O)c1cccc(S(=O)(=O)N2CCCC2)c1", + "Cc1ccoc1C(=O)NC1(C(=O)O)CCSC1", + "N[C@H](C(=O)O)[C@H](OCc1ccccc1)C(=O)O", + "CC(=O)c1[nH]cc(CCC(=O)O)c1CC(=O)O", + "Oc1ccccc1C(=S)N1CCCC1", + "CN(C(=O)N1CCCC1)c1ccc(Br)cn1", + "CN(C)c1ncc(Br)cc1C(=O)N1CC(O)C1", + "CN1CCN(C(=S)NC(=O)c2ccc(Br)o2)CC1", + "Cn1nnnc1SCCNCc1ccc(Br)cc1", + "CSc1ncc(Br)c(NCCCn2ccnc2)n1", + "COC(C)CS(=O)(=O)Nc1cc(Cl)cc2cn[nH]c12", + "CCSc1ncc(Cl)c(C(=O)NCCC(=O)OC)n1", + "Cc1nsc(NC(=O)N2CC3CCCC32)c1Cl", + "CC(C)(C)OC(=O)NCc1nnc2ccc(Cl)nn12", + "CCOC(=O)/C(=C(/O)C(C)Cl)c1nc(C)cs1", + "O=C(NS(=O)(=O)CC1CCCCO1)c1ccc(Cl)o1", + "Cc1c(C(=O)O)cc(Cl)cc1S(=O)(=O)NCC[S+](C)[O-]", + "CC(C)(C)C(=O)NC1(C(F)(F)F)N=C2SCCN2C1=O", + "Cc1nc(NC(CO)CC(F)(F)F)c2cnn(C)c2n1", + "Ic1ccc(CN2CCOCC2)cc1", + "O=C(O)c1ccnc(NC2CCCC2)c1", + "CC1CCN(c2cc(C(=O)O)ccn2)C1", + "O=C(O)C1CCCN(c2ccccn2)C1", + "O=C(O)c1cccnc1N1CCCCC1", + "CNCC(=O)Nc1ccc2c(c1)OCCO2", + "CC(C)NC(=O)Nc1cccc(C(=O)O)c1", + "CC(C)(C)C(=O)Nc1ccc(C(=O)O)cn1", + "CC(C)NC(=O)Nc1ccc(C(=O)O)cc1", + "Cc1ccc(NC(=O)N(C)C)c(C(=O)O)c1", + "CC(C)(NC(=O)Nc1ccccc1)C(=O)O", + "O=C(O)Cn1nc2c(cc1=O)CCCCC2", + "O=C(O)c1ccnc(N2CCCC2CO)c1", + "CC(C)(C)C(=O)Nc1ccncc1C(=O)O", + "O=C(O)CC1CCCCN1C(=O)c1cncs1", + "Cc1ccc(S(=O)(=O)NC2CC2)cc1C(N)=O", + "Cc1ncsc1C(=O)N1CCCCC1C(=O)O", + "O=C(NS(=O)(=O)C1CCC1)c1cnc(C2CC2)s1", + "COc1nscc1CN(C)C(=O)C1(C(=O)O)CC1", + "O=C(NCC1(C(=O)O)CCOCC1)c1cscn1", + "C=CCN(C)c1ccc(S(N)(=O)=O)cc1C(=O)O", + "O=C(O)CC1CN(S(=O)(=O)c2cccnc2)CCO1", + "C=CCN(CC(=O)O)S(=O)(=O)c1cncc(OC)c1", + "CCc1nccn1-c1c(C(=O)O)c(C)nn1C", + "O=C1N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@@H]12", + "Cc1cc(C)c(S(=O)(=O)Nc2ncn[nH]2)c(C)c1", + "COc1nscc1CN(C)c1nccc(CO)n1", + "COc1cc(CN(C)c2nccc(CO)n2)sn1", + "CC[C@@H]1C[C@H]1NS(=O)(=O)c1cnn2ncccc12", + "Cc1nc(C(C)(C)NC(=O)c2scnc2C)no1", + "CC[C@@H]1C[C@H]1NS(=O)(=O)c1cnc2cccnn12", + "CN1CCC(CNC(=O)c2cc(=O)[nH]cn2)C1=O", + "Nc1ncnc2c1ccn2[C@H]1C[C@H](O)[C@@H](CO)O1", + "Cc1c(C(=O)NCCS(N)(=O)=O)ccc2cncn12", + "Cc1n[nH]c(C)c1S(=O)(=O)NCCc1nc(C(=O)O)cs1", + "c1csc(C2=NN=C(N3CCNCC3)SC2)c1", + "N=C(N)c1cccc2c1CC/C2=N\\N=C(N)N", + "O=C(O)CC1CCCN(c2ccc3nnnn3n2)C1", + "Cc1nc(Cn2nnc(NC(=O)C3CC3)c2C)no1", + "COc1ccnc(N2CC(O)(c3cnnn3C)C2)n1", + "CCOC(=O)c1sc(NC(=O)CSc2nnnn2C)nc1C", + "CCN(CCCl)Cc1ccccc1Br", + "OC1CCC(Nc2ccc(Br)cn2)CC1", + "CCCCNNC(=O)c1ccc(Br)cc1", + "O=C(NCc1ccc(Br)s1)NCC1CCCO1", + "O=S(=O)(C1CC1)N1CCN(c2ncc(Br)cn2)CC1", + "Brc1cnn(CC2CN(CCn3ccnn3)C2)c1", + "Cn1ncnc1CN1CC(Cn2cc(Br)cn2)C1", + "CCN(Cc1ccc(Cl)nc1)/C(=C/[N+](=O)[O-])NC", + "O=C1CC(C(=O)N2CC(CO)C2)CN1CC(F)(F)F", + "CN1CCCC1CNc1nccc(C(F)(F)F)n1", + "CN(C1CCN(c2cc(C(F)(F)F)ncn2)C1)S(C)(=O)=O", + "CN(C1CCN(c2nccc(C(F)(F)F)n2)C1)S(C)(=O)=O", + "CCN(C)CCNc1ccc2nnc(C(F)(F)F)n2n1", + "CN(CCNS(C)(=O)=O)C(=O)c1ccc(F)cc1", + "Cc1nc(N2CC3CNCC3C2)[nH]c(=O)c1F", + "Cc1ncsc1CNC(=O)C1CCNC(=O)C1", + "CC1CSCCN1C(=O)c1cc2n(n1)CCO2", + "O=C(O)C1CCCN(c2nc(C3CC3)ns2)C1", + "CC(=O)Nc1nc(C(=O)N2CCCCC2)cs1", + "O=S(=O)(N1CCCC1)N1CCc2cccnc21", + "CC(C)OCCn1c(=S)[nH]c(=O)c2[nH]ccc21", + "CCN1C(=O)C[C@H](C(=O)O)[C@H]1c1nccn1C", + "CN1C(=O)CC[C@H](C(=O)O)[C@H]1c1ccnn1C", + "CN1C(=O)CCC(C(=O)O)C1c1cnn(C)c1", + "Cc1c(C2C(C(=O)O)CC(=O)N2C)cnn1C", + "Cc1nnc(NC(=O)C2CCCCC2C(=O)O)s1", + "CCc1nnsc1C(=O)N1CCC[C@H](C(=O)O)C1", + "NS(=O)(=O)c1ccc(NC(=S)N2CCOCC2)cc1", + "O=C(O)Cn1cc(NC(=O)C2CCCCO2)cn1", + "COC1(CC(=O)Nc2cc(C(=O)O)[nH]n2)CCC1", + "Cc1cn[nH]c1C(=O)N1CCOCC1CC(=O)O", + "CCN1C(=O)CO[C@H](C(=O)O)[C@H]1c1ccnn1C", + "Cc1cc(S(C)(=O)=O)c(S(C)(=O)=O)cc1C(=O)N=C(N)N", + "CS(=O)(=O)NC1CC(Nc2ncnc3[nH]ccc23)C1", + "O=S1(=O)CCC(CNc2ncnc3[nH]ncc23)CC1", + "CSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O", + "CSCC1OC(n2cnc3c(N)ncnc32)C(O)C1O", + "CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O", + "CO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(N)ncnc21", + "Cn1cnc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1=N", + "Cc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1", + "COc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O", + "COc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O", + "Cn1c(N)nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1=O", + "CNc1nc(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1", + "COc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1", + "CC(C)Cc1nnc(NC(=O)c2ccnn2C)s1", + "CCc1cnc(CN(C)C(=O)c2cnnn2C)s1", + "CC(C)(C)c1csc(NC(=O)CSc2nnc(N)s2)n1", + "Cc1cc(C(=O)O)c(C)n1CC1CC1", + "Cc1cccc([C@H](N)CC(=O)O)c1C", + "Cc1ccc(CC(N)C(=O)O)cc1C", + "Cc1c(NC(C)C)cccc1C(=O)O", + "CC(C)(C(=O)O)C(N)c1ccccc1", + "CCc1nc(C(C)C)ccc1C(=O)O", + "CC(C)C(N)(C(=O)O)c1ccccc1", + "CCCCOC(=O)c1ccc(N)cc1", + "O=C(O)c1ccc(CN2CCCCC2)s1", + "O=C(O)c1ccc(CN2CCCCC2)o1", + "Cc1onc(C2CCCCC2)c1C(=O)O", + "O=C(O)C1C2CCC(C2)N1C(=O)C1CC1", + "O=C(O)C1CC=CCC1C(=O)NC1CC1", + "CCOCCOc1ccccc1C(N)=O", + "CCC1(S(=O)(=O)NC(=O)c2ccc(C)s2)CC1", + "COc1ccc2c(c1)CN(C)CCS2", + "NC[C@H]1OB(O)c2c(OCCCO)cccc21", + "Cn1ncc(NC2CCC(O)CC2)c(Br)c1=O", + "CC(C)(C)OC(=O)N1CCn2c(Br)cnc2C1", + "CC(C)(C)OC(=O)N1CCn2cnc(Br)c2C1", + "CSc1ncc(Br)c(N2CC(C)OC(C)C2)n1", + "Cc1c(Br)c(-c2nnc(NCC(C)C)s2)nn1C", + "COC(CCSC)CNC(=O)c1ccc(Br)o1", + "Nc1ncc(Cl)cc1S(=O)(=O)N1CCCC(O)CC1", + "CC(C)N=C(N)N=C(N)Nc1ccc(Cl)cc1", + "CN1CCN(C(=S)NC(=O)c2nn(C)cc2Cl)CC1", + "CC(C)NCC(O)c1ccccc1Cl", + "CCN(CCCC(=O)O)Cc1ccc(Cl)s1", + "CC1(C(=O)N2CC(OC(F)F)C2)CCC(=O)NC1", + "Cc1ncsc1CCS(=O)(=O)NC(=O)C(C)C(C)(F)F", + "COC(=O)N1CCCC1C(=O)N1CC(OC(F)F)C1", + "CN(Cc1ncn[nH]1)C(=O)C1CCC(F)(F)CC1", + "CCNS(=O)(=O)c1ccc(C(F)(F)F)nc1NCCOC", + "NCCC(NC(=O)c1n[nH]c2c1CNCC2)C(F)(F)F", + "O=C(O)CCC1CCCN(C(=O)CC(F)(F)F)C1", + "CC1(C(=O)O)CCCN(C(=O)CCC(F)(F)F)C1", + "CC1CCCN(C(=O)c2nn(C)cc2I)C1", + "Cn1cc(I)c(C(=O)N2CCCCCC2)n1", + "Cn1cc(I)c(C(=O)NC2CCCCC2)n1", + "CC1CCCCN1C(=O)c1nn(C)cc1I", + "CC(C)(C)OC(=O)N1CCc2nc(I)[nH]c2C1", + "Cc1cccc(C)c1NC(=O)C(C)N", + "COc1cccc(N2CCNCC2)c1", + "Cc1cc(C(=O)O)sc1CN1CCNCC1", + "Cc1nn(C2CCOCC2)c(C)c1C(=O)O", + "Cc1c(C(=O)O)cnn1CC1CCOCC1", + "CCn1cc(C(=O)O)c(C2CCOCC2)n1", + "Cc1ncc(C(=O)N[C@@H](CC(C)C)C(=O)O)s1", + "COC(=O)c1sc(NCC2CCCO2)nc1C", + "CCC(C(=O)O)N(C)C(=O)Cc1csc(C)n1", + "CC(C)(C)CC(=O)Nc1nc(CC(=O)O)cs1", + "Cc1ncsc1C(=O)N[C@H](C(=O)O)C(C)(C)C", + "CCS(=O)(=O)c1ccc(CNC(=O)N2CCC2)s1", + "CN1C(=O)N(CC(=O)O)C(=O)C12CCCCC2", + "CN(CCN)S(=O)(=O)c1ccc2c(c1)OCCO2", + "Cn1cc(S(=O)(=O)N2CCCCC2)cc1C(=O)O", + "Cn1ccc(S(=O)(=O)N2CCC(C(=O)O)CC2)c1", + "CC(C)(C)OC(=O)NCCc1nc(C(=O)O)cs1", + "COCC(C)(CC(=O)O)NC(=O)c1cc(C)on1", + "NC(=O)c1cc2n(n1)CC1(CCNCC1)OC2", + "O=C1CC(C(=O)N2CCN3C(=O)NCC3C2)CN1", + "COCC(=O)N1CCN(C(=O)c2ccn[nH]2)CC1", + "C[C@@H]1CN(C(N)=O)C[C@H](c2nc(C3CC3)no2)O1", + "CCn1cc(NC(=O)C2CCOC2)c(C(N)=O)n1", + "O=C1CC(C(=O)NCCCN2CCCC2=O)=NN1", + "COc1cncnc1NC(=O)NC1(C)CCOC1", + "Cc1nc(NC(=O)[C@@H]2CCC[C@H](C(=O)O)C2)n[nH]1", + "CC1(Cn2cc(C(=O)NC3COC3)nn2)COC1", + "COCCN1CN(C(=O)c2ccnn2C)CC1=O", + "COc1cc(NC(=O)NCC2CCCO2)ncn1", + "CCc1nc2sc(C)nn2c1S(=O)(=O)N1CCOCC1", + "Cc1noc(CNC(=O)N2CCC[C@@H](C(=O)O)C2)n1", + "C[C@@H](CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1", + "CC(=O)NCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O", + "OC[C@H]1O[C@@H](n2cnc3c2NC=NC[C@H]3O)C[C@@H]1O", + "COCc1cc(=O)n2[nH]c(N3CCNCC3)nc2n1", + "C[C@H]1CN(c2ncnc3nc[nH]c23)CCN1S(C)(=O)=O", + "CC1(C)CCCC2(C)OC(=O)C=C12", + "CC1(C)CCC[C@@]2(C)OC(=O)C=C12", + "Cn1cc(Br)c(CNC(=O)N[C@H]2CCCOC2)n1", + "CCNCCNS(=O)(=O)c1ccc(OC)c(Cl)c1", + "Cn1nncc1CNC(=O)NC1CCC(F)(F)CC1", + "CNS(=O)(=O)C1CCN(C(=O)Nc2cnn(C)c2C(F)F)C1", + "COC1(C(=O)O)CCN(C(=O)N(C)CC(F)(F)F)CC1", + "CC1(C)CN(CCNc2nc(C(F)(F)F)ns2)CCO1", + "Cn1cnc2c1CCNC21CCOCC1", + "CC(C)Cn1nnc2c1CC(C(=O)O)CC2", + "COC1CCCN(C(=O)Nc2nccs2)CC1", + "CCCCNC(=O)NS(=O)(=O)c1ccc(N)cc1", + "CC1CS(=O)(=O)CCN1C(=O)NCCc1nccs1", + "CNC(=O)c1cc(S(=O)(=O)N2CC(CO)C2)cn1C", + "CS(=O)(=O)c1cnn(CC(=O)NCC2CCCO2)c1", + "Cc1nc(CC(=O)N2CCCCC2C(N)=O)n[nH]1", + "COC(C)(C)CCn1cnc2c(nnn2C)c1=O", + "CCc1nn(C)cc1NC(=O)N1CCNC(=O)C1", + "CNC(=O)Cn1cnc(NC(=O)CCC2CC2)n1", + "CC1(C)C[C@@H]1C(=O)N1CCOC(c2nn[nH]n2)C1", + "Cc1nn(C)c(C)c1NS(=O)(=O)c1cn(C)c(C)n1", + "CCc1nn(C)cc1NS(=O)(=O)c1c(C)cnn1C", + "Cc1nn(C)c(C)c1CNS(=O)(=O)c1ccnn1C", + "Cc1c(C(C)NS(=O)(=O)c2cnn(C)c2)cnn1C", + "CC(=O)N1CCCN(C(=O)Nc2nnc(C)s2)CC1", + "CCn1cc(S(=O)(=O)Nc2c(C)c(C)nn2C)cn1", + "Cn1nccc1S(=O)(=O)Nc1cnn(C(C)(C)C)c1", + "Cc1cccc(C)c1OCC(C)N", + "O=C(O)C1CCCN1C(=O)C1CCCC1", + "O=C(O)C1CN(C(=O)C2CCCCC2)C1", + "O=C(O)C1CC(=O)N(C2CCCCC2)C1", + "O=C(O)C1CCC(NC(=O)C2CC2)CC1", + "O=C(O)[C@@H]1CCCC[C@@H]1N1CCCC1=O", + "CC1CC1C(=O)N1CCCCC1C(=O)O", + "CC(C)NCC(O)c1cc(O)cc(O)c1", + "CC(C)NCC(O)c1ccc(O)c(O)c1", + "O=C(O)C1CCCCN1C(=O)C1CCCO1", + "CCN(CC)C(=O)COC(=O)/C=C/C(=O)OC", + "COc1cc(NCC(O)CS(=O)(=O)O)cc(OC)c1", + "Cc1nn(S(=O)(=O)N2CCC(C)CC2)c(C)c1Br", + "O=S(=O)(CCCCl)NC1CC(Cn2cccn2)C1", + "CCCCNC(=S)NNC(=O)c1c(Cl)c(C)nn1C", + "CCC(NC(=O)C1CCNCC1(F)F)C(=O)OC", + "CC(C)c1cc(C(=O)O)nn1C(C)(C)C", + "CCC(C)C1NC(=O)C2CCCN2C1=O", + "CC(C)CC1NC(=O)C2CCCN2C1=O", + "COc1ccccc1S(=O)(=O)NCCC(C)N", + "CC(O)CNC(C)c1cccc(S(N)(=O)=O)c1", + "CC(=O)N(O)CCCCCN1C(=O)CCC1=O", + "CN(C)S(=O)(=O)N1CCC(S(=O)(=O)Cc2ccco2)C1", + "CCn1c(C2NCCC2C2CC2)n[nH]c1=O", + "NS(=O)(=O)CC1CCCN(c2nc(C3CC3)ns2)C1", + "CN(CC1CN(c2nc(C3CC3)ns2)C1)S(C)(=O)=O", + "Cc1nsc(N2CCC(N(C)S(=O)(=O)C3CC3)C2)n1", + "Cc1nc(CNC(=O)N2CCCC(C)(O)C2)no1", + "O=[N+]([O-])c1nccn1CC(O)CN1CCCCC1", + "COCc1nsc(N2CCN(S(=O)(=O)C3CC3)CC2)n1", + "Cc1ncc([N+](=O)[O-])n1CC(O)CN1CCOCC1", + "Cc1ncc([N+](=O)[O-])n1C[C@H](O)CN1CCOCC1", + "CCCC[C@H](O)[C@@H]1CC(OC)=CC(=O)O1", + "CCCC(O)C(O)C1CC(OC)=CC(=O)O1", + "CCC[C@@H](O)[C@H](O)[C@@H]1CC(OC)=CC(=O)O1", + "CCC1(O)CN(C(=O)N[C@@H](C(C)C)C(F)(F)F)C1", + "CC(C)(C)OC(=O)N[C@H]1CNC[C@@H](C(F)(F)F)C1", + "CC(C)(C)OC(=O)N[C@@H]1CNC[C@H](C(F)(F)F)C1", + "CCS(=O)(=O)NC(C)c1cc2n(n1)CCCC2", + "Cc1n[nH]c(C)c1S(=O)(=O)NCC1CCCC1", + "Cc1nc(S(=O)(=O)N2CCCC2CCO)cn1C", + "O=C(CNC(=O)N1CCOCC1)N1CCOCC1", + "CCNS(=O)(=O)c1cc(OC)ncc1NCCOC", + "CC(C)C(C)(O)CNS(=O)(=O)c1cnn(CC(=O)O)c1", + "CSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O", + "Cc1ncc([N+](=O)[O-])n1C[C@@H](CN1CCOCC1)OP(=O)(O)O", + "CC(C)c1cc(N2CC[C@@H](N)C2)nc(N)n1", + "O=C(CO)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(O)(C(=O)O)C[C@@H]1O", + "CC(C)N1C2CCC1CC(C(=O)O)C2", + "O=C(O)[C@@H]1C[C@@H](C2CCCCC2)CN1", + "CC(C)(C)CC(=O)N1CCCC1C(=O)O", + "CC(C)C(C)C(=O)NC1(C(=O)O)CCC1", + "CC(C)(C)C(=O)N1CCC(C(=O)O)CC1", + "CC(C)(C)CC(=O)NC1(C(=O)O)CCC1", + "CC(C)(C)C(=O)N1CCCC(C(=O)O)C1", + "CS(=O)(=O)CC1(C(=O)NC2CCCC2)COC1", + "CSCC(C)C(=O)N1CCOCC1CC(=O)O", + "CC(C)(C(=O)N1CC(O)(C2CC2)C1)S(C)(=O)=O", + "CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(O)(C(=O)O)C[C@@H]1O", + "CNC[C@@H]1CC(F)(F)CN1C(=O)OC(C)(C)C", + "CC(C)(C)OC(=O)N1CCC(CN)C(F)(F)C1", + "CC(C)(C)OC(=O)NC[C@H]1CCC(F)(F)CN1", + "CCNC(=O)CN1C[C@H](C(F)(F)F)[C@@H](S(=O)(=O)N(C)C)C1", + "CC(C)NC(=O)NC1(C(=O)O)CCCCC1", + "CS(=O)(=O)CC1CCCN(C(=O)NC2CC2)C1", + "CC(=O)N1CCN(S(=O)(=O)CCC2CC2)CC1", + "CC(C)[C@@H](NC(=O)N(C)C1CCS(=O)(=O)C1)C(=O)O", + "CC(=O)N1CCCN(S(=O)(=O)CCCC(=O)O)CC1", + "CCS(=O)(=O)N1CCN(C(=O)C2COCCO2)CC1", + "O=C(O)CCC1CCN(S(=O)(=O)N2CCOCC2)C1", + "CCN(CC)c1nc(C)cc(OP(=S)(OC)OC)n1", + "Cc1[nH]ncc1CNS(=O)(=O)N1CCCCC1C", + "CC(C)c1nsc(CN2CCC(NS(C)(=O)=O)C2)n1", + "CC1(CCOC(=O)NCCCC[C@H](N)C(=O)O)N=N1", + "CCOC(=O)c1cn[nH]c1S(=O)(=O)NCCN(C)CC", + "CC[C@@H]1OCC[C@H]1NC(=O)Nc1nnn(C(C)C)n1", + "CC[C@H](O)C[C@@H]1CC[C@H]([C@@H](C)C(=O)O)O1", + "CNC1(C)C2CCC(C2)C1(C)C", + "CCS(=O)(=O)N1CCN(C(=O)N2CCOCC2)CC1", + "CC1CCC(C(C)C)C(N)(C(=O)O)C1", + "CCCCCCOC(=O)CCC(=O)CN", + "COC(=O)C(NC(=O)C(O)C(C)C)C(C)C", + "N[C@@H]1CCN(S(=O)(=O)CC2CCCCC2)C1", + "CCCNc1nc(NCCC)nc(N(C)OC)n1", + "CCOCC(=O)NCCN1CCN(S(C)(=O)=O)CC1", + "CCCCS(=O)(=O)N1CCCCC1CNS(C)(=O)=O", + "Cc1nnc2sc(-c3ccc(Cl)cc3Cl)nn2c1=O", + "Cc1nnc2sc(-c3ccc(Cl)c(Cl)c3)nn2c1=O", + "FC(F)(F)c1nnc2sc(Cc3ccccc3Cl)nn12", + "O=C(O)c1c[nH]c2c(C(F)(F)F)cccc2c1=O", + "c1coc(-c2nn3c(-c4ccco4)nnc3s2)c1", + "O=[N+]([O-])c1ccc(Sc2cccc[n+]2[O-])c2nonc12", + "Oc1cccnc1Nc1ncc(C(F)(F)F)cc1Br", + "O=c1ccccn1S(=O)(=O)c1cc(Cl)ccc1Cl", + "O=C(O)Cc1csc(-c2ccc(F)c(F)c2)n1", + "O=C(O)c1sc(-c2ccccc2)nc1C(F)F", + "O=C(O)Cc1coc(-c2ccc(F)c(F)c2)n1", + "O=C(O)c1oc(-c2ccccc2)nc1C(F)F", + "O=C1OCCN1c1nnc(Sc2ccc(C(F)(F)F)cn2)s1", + "COc1ccc(-c2nnc3sc(C(F)(F)F)nn23)cc1", + "Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1", + "O=C(O)c1c(F)cccc1-c1ncccn1", + "O=C(O)c1ccc(-c2cncnc2)cc1F", + "Cc1cc(NC(=O)c2cc(Br)ccc2Cl)no1", + "Cc1nc(NC(=O)c2ccc(Br)o2)ccc1Cl", + "O=C(COc1ccc(Cl)cc1Br)Nc1nccs1", + "O=C(NNc1cccc(Cl)n1)c1cncc(Br)c1", + "NC(=O)c1c(OCc2c(F)cc(Br)cc2F)nsc1N", + "COC(=O)c1ccc2c(Br)cccc2n1", + "C/C(=N\\NC(=O)c1ccco1)c1cc(Cl)sc1Cl", + "NC(=O)CSc1nc(-c2ccc(Cl)cc2Cl)cs1", + "Cc1nnc(SCC(=O)c2ccc(Cl)c(Cl)c2)s1", + "Cc1nc(I)ccc1Oc1ccnc(Cl)c1", + "O=C(O)CNC(=O)c1sc2ccccc2c1Cl", + "O=C(O)c1cnn(-c2ccccc2)c1C(F)F", + "Cc1c(C(=O)O)cnn1-c1ccc(F)cc1F", + "Cn1cc(C(=O)O)c(-c2ccc(F)cc2F)n1", + "Cc1cn(-c2c(F)cccc2F)nc1C(=O)O", + "Cc1cc(C(=O)O)nn1-c1c(F)cccc1F", + "Cc1cc(C(=O)O)nn1-c1ccc(F)cc1F", + "O=C(O)c1cnn2c(C(F)(F)F)cc(C3CC3)nc12", + "O=C(O)c1cc2nc(C3CC3)cc(C(F)(F)F)n2n1", + "O=C(O)CNc1nc(C(F)(F)F)nc2ccccc12", + "CC(c1nc(-c2ccon2)no1)n1ccc(C(F)(F)F)n1", + "O=C(O)CCc1nc2cc(C(F)(F)F)ccc2s1", + "NCc1cc(-c2ccc(F)c(C(F)(F)F)c2)no1", + "Cc1nc2cc(F)ccc2cc1C(=O)O", + "Cc1cc(C(=O)O)c2ccc(F)cc2n1", + "Cc1cc(F)c2ncc(C(=O)O)cc2c1", + "O=C(O)c1cnc(Cc2ccccc2F)s1", + "O=C(O)Cc1nc(-c2ccccc2F)cs1", + "O=C(O)Cc1csc(-c2ccccc2F)n1", + "O=C(O)c1cnc(Cc2ccc(F)cc2)s1", + "Cc1nc(C(=O)O)c(-c2ccc(F)cc2)s1", + "O=C(O)Cc1csc(-c2ccc(F)cc2)n1", + "Cc1oc(-c2ccccc2F)nc1C(=O)O", + "O=C(O)Cc1coc(-c2ccc(F)cc2)n1", + "O=C(Nc1ccc(I)cn1)c1cccnc1", + "O=C(NC(=S)Nc1ccc(I)cn1)c1cccs1", + "c1ccc2c(c1)[nH]c1cnccc12", + "O=C(O)c1ccc(-c2ccccn2)[nH]c1=O", + "O=C(O)c1ccc(-c2ccncc2)[nH]c1=O", + "O=C(O)c1ccc(-c2cccnc2)[nH]c1=O", + "Nc1nc2c(ccc3ccccc32)s1", + "c1ccc2c(-c3nccs3)c[nH]c2c1", + "Cc1nc(C#Cc2cccnc2)cs1", + "O=C(CSc1nc2ccccc2s1)Nc1nncs1", + "O=C(O)Cc1cc2ccccc2c(=O)o1", + "Cc1c(C(=O)O)oc2ccccc2c1=O", + "Cc1ccc2oc(C(=O)O)cc(=O)c2c1", + "Cc1c(C(=O)O)oc(=O)c2ccccc12", + "COc1cccc2oc(C(=O)O)cc(=O)c12", + "O=C(O)COc1ccc2ccc(=O)oc2c1", + "O=S(=O)(NNc1cccc(Cl)n1)c1ccc(Br)cc1", + "O=S(=O)(Nc1ccc(Br)cn1)c1ccccc1", + "C/C(=N\\NC(=O)c1ccco1)c1ccc(Br)s1", + "Cc1nnc2n1N=C(c1ccc(Br)cc1)CS2", + "Cc1[nH]ncc1-c1nnnn1-c1ccc(Br)cc1", + "NS(=O)(=O)c1cccnc1Nc1cccc(Cl)c1Cl", + "COCc1nnc(NC(=O)c2c(Cl)cccc2Cl)s1", + "NS(=O)(=O)c1cnccc1Nc1ccc(Cl)c(Cl)c1", + "COc1nccnc1NS(=O)(=O)c1cccc(Cl)c1Cl", + "Cc1n[nH]c(SCc2ccc(Cl)cc2Cl)nc1=O", + "Clc1cc(OCc2ccccc2)cnn1", + "Cc1c(C(=O)O)cnn1-c1ccc(Cl)cc1", + "O=C(O)c1cnn(Cc2cccc(Cl)c2)c1", + "Cc1c(C(=O)O)cnn1-c1cccc(Cl)c1", + "COc1cc(Cl)nn(-c2ccccc2)c1=O", + "Cc1nn(-c2ccc(Cl)cc2)cc1C(=O)O", + "Cc1cn(-c2ccccc2Cl)nc1C(=O)O", + "Cn1cc(C(=O)O)c(-c2ccccc2Cl)n1", + "O=C(O)CC1=NN(c2cccc(Cl)c2)C(=O)C1", + "O=C(O)C1(C(=O)Nc2c(F)cccc2F)CC1", + "O=C(O)C1CC(=O)N(c2ccc(F)cc2F)C1", + "O=C(O)C1CC(=O)N(c2c(F)cccc2F)C1", + "OC1CN(c2nc3c(C(F)(F)F)cccc3s2)C1", + "OC1CN(c2nc3cc(C(F)(F)F)ccc3s2)C1", + "Cc1nc(C(=O)Nc2ncc(C)s2)cc(C(F)(F)F)n1", + "FC(F)(F)c1nnc2ccc(N3CC(n4nccn4)C3)nn12", + "Nc1ncnc2n[nH]c(Nc3ccc(F)cc3)c12", + "Cc1cc(NC(=O)c2cccc(I)c2)no1", + "Cc1cc(NC(=O)c2ccccc2I)no1", + "Cc1ccc(Sc2ncccc2I)nc1", + "S=C(Nc1ccccn1)c1ccccn1", + "Cc1nnc(NC(=O)Cn2cnc3sccc3c2=O)s1", + "Cc1csc(-c2cccc(C(=O)O)c2)n1", + "O=C(O)c1cnc(Cc2ccccc2)s1", + "Cc1nc(-c2ccccc2)c(C(=O)O)s1", + "Cc1csc(-c2ccc(C(=O)O)cc2)n1", + "O=C(O)c1ncsc1Cc1ccccc1", + "Cc1nc(C(=O)O)c(-c2ccccc2)s1", + "O=C(O)c1csc(Cc2ccccc2)n1", + "O=C(O)Cc1nc(-c2ccccc2)cs1", + "O=C(O)Cc1scnc1-c1ccccc1", + "Cc1ccc(-c2nc(C(=O)O)cs2)cc1", + "Cc1cnc(-c2cccc(C(=O)O)c2)s1", + "Cc1nc(-c2ccc(C(=O)O)cc2)cs1", + "Cc1nc(-c2ccccc2)sc1C(=O)O", + "O=C(O)Cc1cc2ccccc2c(=O)[nH]1", + "Cc1nc(-c2ccco2)ccc1C(=O)O", + "COc1nc(C(=O)O)cc2ccccc12", + "Cn1c(C(=O)O)cc2ccccc2c1=O", + "O=C(O)c1ncc(Cc2ccccc2)o1", + "O=C(O)Cn1ccc2ccccc2c1=O", + "Cc1c(C(=O)O)[nH]c(=O)c2ccccc12", + "COc1c(C(=O)O)cnc2ccccc12", + "O=C(O)Cn1ccc(=O)c2ccccc21", + "Cc1ccc2[nH]cc(C(=O)O)c(=O)c2c1", + "O=C(O)Cc1cc(-c2ccccc2)on1", + "Cn1cc(C(=O)O)c2ccccc2c1=O", + "COc1cc(C(=O)O)c2ccccc2n1", + "Cn1c(C(=O)O)cc(=O)c2ccccc21", + "O=C(O)COc1cccc2cccnc12", + "Cc1nc(C(=O)O)c(-c2ccccc2)o1", + "COc1ccc2nc(C(=O)O)ccc2c1", + "COc1cnc2ccccc2c1C(=O)O", + "Cc1cccc2c(=O)c(C(=O)O)c[nH]c12", + "Cc1ccc2c(=O)c(C(=O)O)c[nH]c2c1", + "Cc1ccc2[nH]c(C(=O)O)cc(=O)c2c1", + "Cc1nc(-c2ccccc2)oc1C(=O)O", + "Cc1ccc(-c2ocnc2C(=O)O)cc1", + "Cc1oc(-c2ccccc2)nc1C(=O)O", + "COc1ccc(C(=O)O)c2cnccc12", + "COc1ccc2nccc(C(=O)O)c2c1", + "COc1ccc(-c2ncc(C(=O)O)s2)cc1", + "O=C(O)Cc1csc(-c2ccc(O)cc2)n1", + "COc1ccccc1-c1nc(C(=O)O)cs1", + "O=C(O)CNC(=O)c1ccc2sccc2c1", + "O=C1CCC(N2Cc3cc(Br)cnc3C2=O)C(=O)N1", + "O=C(CSc1ccccn1)Nc1ccc(Br)cn1", + "O=C(N/N=C/c1ccc(Br)s1)Nc1ccccc1", + "CNc1ncnc2c1cnn2-c1cccc(Br)c1", + "Brc1cnc(NCc2cn(-c3ccncc3)nn2)nc1", + "CCOC(=O)c1csc(-c2ccccc2Br)n1", + "Cn1c(Oc2ccc(Cl)c(Cl)c2)cc(=O)n(C)c1=O", + "Cn1c(Oc2cccc(Cl)c2Cl)cc(=O)n(C)c1=O", + "Cn1c(Oc2cc(Cl)cc(Cl)c2)cc(=O)n(C)c1=O", + "Cc1csc(SCC(=O)Nc2c(Cl)cccc2Cl)n1", + "CSc1nccc(SCc2ccc(Cl)cc2Cl)n1", + "Cc1n[nH]c(SCC(=O)Nc2c(Cl)cccc2Cl)nc1=O", + "C[C@@H](N)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1", + "Nc1nnnn1NCc1ccc(-c2ccc(F)c(Cl)c2)o1", + "O=C(Nc1ccccc1)Nc1ccnc(Cl)c1", + "O=C(O)c1nc(C2CC2)n(-c2ccccc2Cl)n1", + "Cc1csc(NC(=O)C2=C(O)c3sc(Cl)cc3S(=O)(=O)N2C)n1", + "CCn1cc(C(=O)O)c(=O)c2cc(Cl)ccc21", + "Cc1ccccc1-n1ncc(C(=O)O)c1C(F)F", + "Cc1nn(-c2ccccc2)c(C(F)F)c1C(=O)O", + "Cc1nn(-c2ccc(F)cc2F)c(C)c1C(=O)O", + "COc1cc(-c2ccc(=O)[nH]n2)ccc1OC(F)F", + "FC(F)(F)c1ccnc(NCc2cccnc2)c1", + "Cc1n[nH]c(SCc2cccc(C(F)(F)F)c2)nc1=O", + "FC(F)(F)c1cc(OC2CN(c3nccs3)C2)ccn1", + "O=C(O)c1cc(N2CCCC2=O)cc(C(F)(F)F)c1", + "COc1cc2[nH]c(=O)cc(C(F)(F)F)c2cc1OC", + "O=C(O)c1nnn(-c2cccc(F)c2)c1C1CC1", + "O=C(O)c1nnn(-c2ccc(F)cc2)c1C1CC1", + "NC(=O)Nc1sc(-c2ccc(F)cc2)cc1C(N)=O", + "Cc1ccc(=O)n(-c2cccc(F)c2)c1", + "C[C@@H](NC(=O)c1cc2cc(F)ccc2o1)C(=O)O", + "Ic1ccc(OCc2cccnc2)cc1", + "O=C(NCc1ccco1)c1ccc(I)cc1", + "c1ccc(N=Nc2ccccc2)cc1", + "Cc1nccc2c1[nH]c1ccccc12", + "Cc1cc2nc(N)oc2c2ccccc12", + "Cc1[nH]ccc2c1[nH]c1cc(=O)ccc12", + "O=C(O)Cn1nc(-c2ccccc2)ccc1=O", + "O=C(O)c1ccc2c(=O)n3c(nc2c1)CCC3", + "COc1ccccc1-c1ncc(C(=O)O)cn1", + "CCn1nc(C(=O)O)c(=O)c2cc3c(cc21)OCO3", + "Cn1cc(-c2cn3ccc(C(=O)O)cc3n2)cn1", + "Cc1cc2nc3c(=O)[nH]c(=O)nc-3[nH]c2cc1C", + "Cc1nnc(SCC(=O)Nc2nc3ccccc3s2)o1", + "O=C(CC1Sc2ccccc2NC1=O)Nc1nncs1", + "CSc1nsc(SCC2=NNC(=O)c3ccccc3O2)n1", + "COc1cc2ccccc2cc1C(=O)O", + "CC(=O)c1cc2c(CO)cc(O)cc2oc1=O", + "O=Cc1ccc(COCc2ccc(C=O)o2)o1", + "Cn1cc(Br)c(C(=O)NCc2ccc(F)cc2)n1", + "Cc1cc(Oc2nccn(C)c2=O)ccc1Br", + "C/C(=N\\NC(=O)c1ccoc1C)c1ccc(Br)s1", + "COc1ccc(C2=CSC3=NCCN23)cc1Br", + "O=C(NCCc1cccs1)c1cncc(Br)c1", + "Cc1sc(/N=C/c2ccc(Br)s2)c(C(N)=O)c1C", + "Cc1cc(C)nc(NC(=O)c2cncc(Br)c2)n1", + "O=C(NC1CN(c2cnccn2)C1)c1cc(Br)cs1", + "O=C1CCC[C@H](C(=O)Nc2cc(Cl)c(F)c(Cl)c2)N1", + "Cn1cc(Cl)c(C(=O)NNC(=S)Nc2cccc(Cl)c2)n1", + "FC(F)(F)c1cc(N2CC(Cn3cc(Cl)cn3)C2)ncn1", + "Cn1ccc(CNC(=O)c2ccc(F)cc2Cl)n1", + "O=C(O)C1CCCN1C(=O)c1cccc(F)c1Cl", + "CN1C(=O)CC(C(=O)O)C1c1ccc(Cl)c(F)c1", + "CCc1c(C(=O)O)cnn1-c1ccccc1Cl", + "Cc1nn(-c2ccc(Cl)cc2)c(C)c1C(=O)O", + "Cc1nn(Cc2cccc(Cl)c2)cc1C(=O)O", + "CCc1c(C(=O)O)cnn1-c1ccc(Cl)cc1", + "CCOC(=O)c1csc(Nc2ccc(Cl)cc2)n1", + "CCOC(=O)Cn1cnc2cc(Cl)ccc2c1=O", + "Cc1csc(NC(=O)CS(=O)(=O)c2ccc(Cl)cc2)n1", + "COC(=O)c1ccccc1S(=O)(=O)NNc1ccc(Cl)nn1", + "NS(=O)(=O)c1cc(-c2nn[nH]n2)c(NCc2cccs2)cc1Cl", + "Cn1cnnc1CNC(=O)c1ccc(-n2cnnn2)cc1Cl", + "O=C(CCn1cnnn1)Nc1cc(Cl)ccc1-n1cncn1", + "CC(C)c1c(C(=O)O)nnn1-c1ccc(F)cc1F", + "Cc1cc(F)c(S(=O)(=O)Nc2nnc(C3CC3)o2)cc1F", + "Cn1cc(-c2nsc(NC(=O)c3ccn(CC(F)F)n3)n2)cn1", + "CC1CC1C(=O)Nc1n[nH]c2nc(C(F)(F)F)ccc12", + "O=C(Cc1ccn(CC(F)(F)F)n1)Nc1ncccc1O", + "CN(CCC#N)C(=O)C(=O)Nc1cc(C(F)(F)F)ccn1", + "NC(=O)C[C@H](NS(=O)(=O)c1cc2cc(F)ccc2s1)C(=O)O", + "O=C(c1nnc(-c2ccc(F)cn2)o1)N1CCCC1", + "Cc1nc(C(=O)NCC(=O)O)nn1-c1ccc(F)cc1", + "Cn1c(NCc2cscn2)nc2c(F)cccc21", + "CC(=O)Nc1c(I)c(C(=O)O)c(I)c(N(C)C(C)=O)c1I", + "Cn1nccc1/C=N/NC(=O)c1ccccc1I", + "c1ccc(Nc2ccccc2)cc1", + "Nc1nccc(/C=C/c2ccccc2)n1", + "O=C(NNc1ccccc1)c1ccncc1", + "O=C1NCCc2[nH]c(-c3ccncc3)cc21", + "O=C(O)c1nc(C2CC2)n(-c2ccccc2)n1", + "O=C(O)c1nnn(-c2ccccc2)c1C1CC1", + "Nc1ncc2c(n1)CC(c1ccco1)CC2=O", + "NC1=NC(=O)[C@@H](Cc2c[nH]c3ccccc23)O1", + "COc1cc(/C=N/O)nc(-c2ccccn2)c1", + "O=C1CCC(Nc2nc3ccccc3s2)C(=O)N1", + "COc1cc(C(N)=O)nc(-c2ccccn2)c1O", + "O=C(O)c1csc(CCNC(=O)c2ccccn2)n1", + "O=C(O)c1ccc2c(c1)CCN2S(=O)(=O)c1cnc[nH]1", + "CC(=O)Nc1ncc(S(=O)(=O)NC(=O)c2ccccc2)s1", + "Cc1nnc(-c2ccc(S(=O)(=O)NCc3ccco3)o2)o1", + "c1ccc(CNc2ncnc3nc[nH]c23)cc1", + "Oc1cccc(CNc2ncnc3nc[nH]c23)c1", + "Nc1nc(OCc2ccccc2)c2[nH]cnc2n1", + "Nc1nc(=O)c2[nH]cc(Cc3cccnc3)c2[nH]1", + "Cc1cnn2cc(NS(=O)(=O)c3cccnc3)cnc12", + "Nc1cccc2nnn(C3CCC(=O)NC3=O)c(=O)c12", + "Cn1c(SCc2n[nH]c(=S)o2)nnc1-c1ccccc1", + "Cn1ccnc1SCC(=O)Nc1cccc2nsnc12", + "Nc1nc(N)c2nc(-c3ccccc3)c(N)nc2n1", + "O=C(NCc1nn[nH]n1)c1ccn(-c2ccccc2)n1", + "O=C(Nc1nncs1)C(Cc1ccccc1)n1cnnn1", + "Cc1ccc(=O)n(-c2ccccc2)c1", + "CC(=O)/C=C/c1c[nH]c2ccccc12", + "O=C(O)CCc1ccc2ccccc2n1", + "O=C(O)CCc1ccc2cccnc2c1", + "CC(C(=O)O)c1cnc2ccccc2c1", + "O=C(O)CCc1cnc2ccccc2c1", + "Cn1ccc(C(=O)O)c1-c1ccccc1", + "Cc1ccc2nc(C)c(C(=O)O)cc2c1", + "Cc1ccc2cc(C(=O)O)c(C)nc2c1", + "O=C(O)CCc1ccnc2ccccc12", + "O=C(O)CCc1cncc2ccccc12", + "Cc1nc2ccccc2c(C(=O)O)c1C", + "Cc1nc2ccccc2c(C)c1C(=O)O", + "Cc1nc(-c2ccc(CC(=O)O)cc2)cs1", + "Cc1cccc(-c2nc(CC(=O)O)cs2)c1", + "Cc1nc(C(=O)O)c(Cc2ccccc2)s1", + "Cc1nc(Cc2ccccc2)sc1C(=O)O", + "Cc1oc(-c2ccccc2)nc1CC(=O)O", + "COc1ccc2nc(C)cc(C(=O)O)c2c1", + "COc1ccc2cc(C(=O)O)c(C)nc2c1", + "CC(C(=O)O)n1ccc2ccccc2c1=O", + "COc1cccc(-c2c[nH]cc2C(=O)O)c1", + "Cc1cc(C)c2[nH]cc(C(=O)O)c(=O)c2c1", + "COc1ccccc1-c1c[nH]cc1C(=O)O", + "O=C1NCCCc2c1oc1ccc(O)cc21", + "COc1cccc(-c2nc(C)c(C(=O)O)s2)c1", + "COc1ccc(-c2nc(C)c(C(=O)O)s2)cc1", + "C[C@@H](NC(=O)c1ccc2sccc2c1)C(=O)O", + "COc1cc2ccc(C(=O)O)nc2cc1OC", + "CCOC(=O)C1C(=O)C(=O)Nc2ccccc21", + "O=S(=O)(Cc1cnn(CCF)c1)c1ccccc1Br", + "CCOC(=O)c1cnn(-c2cccc(Br)c2)c1N", + "Cn1cnc2c1CN(C(=O)c1ccc(Br)o1)CC2", + "O=C(c1ccc(Br)o1)N1CC(Cn2ccnc2)C1", + "CCOC(=O)c1cn(Cc2ccc(Br)cc2)nn1", + "O=C(c1cc(Br)cs1)N1CC(Cn2ccnc2)C1", + "Brc1cnc(NC2CN(c3ccccn3)C2)nc1", + "CC(C)Cc1nnc2sc(-c3cncc(Br)c3)nn12", + "CCOc1cc(Cl)c(S(=O)(=O)n2ccnc2C)cc1Cl", + "CCn1cnnc1NC(=O)Cc1ccc(Cl)c(Cl)c1", + "O=C1CN(C(=O)c2cccc(F)c2Cl)CCCN1", + "CCOC(=O)Cc1csc(Nc2ccc(Cl)cn2)n1", + "COc1cc(NS(=O)(=O)c2ccc(C(=O)O)c(Cl)c2)nn1C", + "O=C(Nc1ccccc1Cl)N1CCn2cnnc2C1", + "NC(=NC(=O)c1nc(Cl)c(N)nc1N)Nc1ccccc1", + "COc1ccc(Cl)cc1N1CC(C(=O)O)CC1=O", + "CC(C)C(C(=O)O)n1cnc2cc(F)c(F)cc21", + "Cc1cc(C(F)(F)F)nc(C(=O)NCC2(C(=O)O)CC2)n1", + "Cc1nnc(N2CC(Nc3ccc(C(F)(F)F)cn3)C2)s1", + "Cc1ccc(C(=O)N2CCC(C(=O)O)(C(F)(F)F)C2)o1", + "Cc1occ(C(F)(F)F)c1C(=O)NCC1(C(=O)O)CC1", + "CC(=O)NC[C@H]1CN(c2ccc(I)c(F)c2)C(=O)O1", + "CC(C)c1nc(C(=O)O)nn1-c1cccc(F)c1", + "CC(C)c1nc(C(=O)O)nn1-c1ccccc1F", + "O=S(=O)(c1cccs1)N1CCC(Oc2ncc(F)cn2)C1", + "Cn1ccc(NS(=O)(=O)c2ccc(OCC(=O)O)c(F)c2)n1", + "C#C[C@]1(CO)O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@@H]1O", + "Cc1ccc(F)c(C(=O)NC2(C(=O)O)CC2)c1", + "O=C(O)C1CCCN1C(=O)c1ccc(F)cc1", + "O=C(O)C1CCC(=O)N(c2cccc(F)c2)C1", + "O=C(O)C1CC(=O)N(Cc2ccccc2F)C1", + "Cc1ccc(N2CC(C(=O)O)CC2=O)c(F)c1", + "O=C(O)C1CC(=O)N(Cc2cccc(F)c2)C1", + "Cc1ccc(N2CC(C(=O)O)CC2=O)cc1F", + "O=C(O)CCN1C(=O)CCc2cc(F)ccc21", + "CN1C(=O)CC(C(=O)O)C1c1ccc(F)cc1", + "Cc1cc(N2CC(C(=O)O)CC2=O)ccc1F", + "Cc1cc(F)cc(C(=O)NC2(C(=O)O)CC2)c1", + "O=C(O)C1CSC(Cc2ccccc2F)C(=O)N1", + "O=C(O)C1CSC(Cc2ccc(F)cc2)C(=O)N1", + "Cn1cc(CNC(=O)c2cccc(I)c2)cn1", + "Cc1ccc(-c2ccc(C)cn2)nc1", + "Cc1nn(-c2ccccc2)c(C)c1C(=O)O", + "CCn1ncc(C(=O)O)c1-c1ccccc1", + "Cc1c(C(=O)O)ccc2cnc(C3CC3)n12", + "CCc1c(C(=O)O)cnn1-c1ccccc1", + "Cc1ccc(-n2nc(C(=O)O)cc2C)cc1", + "Cc1cc(C)n(-c2ccc(C(=O)O)cc2)n1", + "Cc1cccc(-c2nc(C(=O)O)c(C)[nH]2)c1", + "CCc1[nH]c(-c2ccccc2)nc1C(=O)O", + "CC(Cc1cnc2ccccc2n1)C(=O)O", + "Cc1cc(C(=O)O)c(C)n1-c1ccccn1", + "Cn1nc([C@@H]2C[C@H]2C(=O)O)c2ccccc21", + "Cc1nc2cc(C(=O)O)ccc2n1C1CC1", + "Cn1ncc(C(=O)O)c1Cc1ccccc1", + "Cc1cccc(Cn2cc(C(=O)O)cn2)c1", + "Cc1nn(CC(=O)O)cc1-c1ccccc1", + "Cc1ccc(-n2ncc(C(=O)O)c2C)cc1", + "CC(C(=O)O)n1ccnc1-c1ccccc1", + "Cc1ccccc1-n1ncc(C(=O)O)c1C", + "Cc1cc(C(=O)O)c(C)n1-c1cccnc1", + "CN(C)c1cc(C(=O)O)c2ccccc2n1", + "Cc1cccc(-n2ncc(C(=O)O)c2C)c1", + "COc1ccc(C(=O)O)cc1-c1ccnn1C", + "COc1ccc(C)cc1-n1cnc(C(=O)O)c1", + "COc1ccc(C(=O)O)cc1-c1ccn(C)n1", + "Cn1c(CCC(=O)O)nc2ccccc2c1=O", + "COc1ccccc1-c1nn(C)cc1C(=O)O", + "COc1ccc(-n2nc(C(=O)O)cc2C)cc1", + "COc1ccc(C)cc1-n1ccc(C(=O)O)n1", + "Cc1nc2ccccc2c(=O)n1C(C)C(=O)O", + "Cn1c(CCC(=O)O)nc(=O)c2ccccc21", + "CCn1cc(C(=O)O)c(=O)c2ccc(C)nc21", + "CC(C)n1nc(C(=O)O)c2ccccc2c1=O", + "CCn1c(=O)c(C)nc2cc(C(=O)O)ccc21", + "COc1ccccc1-n1ncc(C(=O)O)c1C", + "Cc1nc2ccccc2c(=O)n1CCC(=O)O", + "CC(=O)Nc1cccc2c1ccn2CC(=O)O", + "O=C(O)c1ccc2c(c1)NC(=O)C1CCCN21", + "O=C(O)c1ccc(OCCn2ccnc2)cc1", + "COc1ccc(NS(=O)(=O)c2ccccc2)cn1", + "O=C(O)CCC1(c2ccccc2)NC(=O)NC1=O", + "Cc1noc(C)c1CNC(=O)c1ccc(C(=O)O)s1", + "O=C(O)CCNC(=O)c1ccc2c(c1)OCC(=O)N2", + "Cc1n[nH]c(SCC(=O)Nc2ccccc2)nc1=O", + "O=C(Nc1nnc(C2CCOC2)s1)c1cccnc1", + "C=CCn1c(CSc2ccccc2[N+](=O)[O-])n[nH]c1=S", + "CCCc1nnc(NC2=NS(=O)(=O)c3ccccc32)s1", + "Cc1nnc(SCC(=O)Nc2oc(C)c(C)c2C#N)s1", + "O=C(Cn1ccnc1[N+](=O)[O-])NCc1ccccc1", + "N#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc[nH]c(=O)c12", + "O=C1CN(c2cc(-c3cccs3)ncn2)CCN1", + "Cn1nnnc1SCCn1c(=O)[nH]c2ccccc2c1=O", + "Cc1nc(NC(=O)CSc2ncnc3nc[nH]c23)sc1C", + "Nc1nnc(SCc2ccccc2CSc2nnc(N)s2)s1", + "O=C(O)C1CCC(C(=O)Nc2ccc(Br)cn2)C1", + "CC(=O)N1CCN=C1SCc1ccc(Br)cc1", + "CCn1ncc(Br)c1C(=O)NCc1ccccn1", + "CC(Cn1cncn1)C(=O)Nc1ccc(Br)cc1", + "Cc1c(Br)c(C(=O)NCc2ccccn2)nn1C", + "CC(CNC(=O)c1cccc(Br)c1)n1cncn1", + "Cc1nn(CC(=O)Nc2cccnc2)c(C)c1Br", + "CC(CC(=O)Nc1ccc(Br)cc1)n1cncn1", + "Cc1ncsc1C(=O)N1CC(Cn2cc(Br)cn2)C1", + "CCOc1cc(/C=N/n2nnnc2N)c(Br)cc1OC(C)=O", + "Cc1n[nH]c(=O)n1-c1cc(OC(C)C)c(Cl)cc1Cl", + "Clc1cnc(NC[C@H]2CC[C@@H](c3ncn[nH]3)O2)c(Cl)c1", + "CCc1nnc(SCC(=O)Nc2cc(Cl)cc(Cl)c2)n1N", + "O=C(O)CN[C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1ccc(Cl)c(Cl)c1", + "Nc1nonc1C(=O)NCCNCc1c(F)cccc1Cl", + "CCC(C(=O)O)N(C)C(=O)c1ccc(Cl)c(F)c1", + "O=C1Nc2cc(Cl)ccc2C12CCNCC2", + "CN1C(=O)NC2CC1(C)Oc1ccc(Cl)cc12", + "CNC(=O)c1ccc(Cl)c(NC(=O)C2CC2)c1", + "COC(=O)C(N)Cc1c[nH]c2c(Cl)cccc12", + "O=C1Nc2ccc(Cl)cc2C2(CCNCC2)O1", + "CCc1onc(C)c1C[S+]([O-])c1ncccc1Cl", + "NCCNS(=O)(=O)c1cccc2c(Cl)cccc12", + "O=C(O)C1CCCN1C(=O)Nc1cccc(Cl)c1", + "O=C(O)CC1COCCN1C(=O)c1ccc(Cl)cn1", + "CC(Cn1cccn1)(NC(=O)c1cscc1Cl)C(N)=O", + "CCOC(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1", + "Nc1nc(Cl)cc(N(Cc2cccs2)C2CC2)n1", + "O=C(Nc1cccc(Cl)c1)NC1(c2nn[nH]n2)CCC1", + "CNC(=O)c1cc(NC(=O)CCn2cnnn2)ccc1Cl", + "C[C@@H](O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F", + "CC(c1ccc(F)c(F)c1)n1cc(CNC(N)=O)nn1", + "O=C(O)CCCCNC(=O)c1cc(F)ccc1F", + "CN(C(=O)CS(=O)(=O)c1cc(F)ccc1F)C1CC1", + "CC(C)[C@@H]1COC(c2ccc(C(F)(F)F)cn2)=N1", + "CC(C)[C@H]1COC(c2cc(C(F)(F)F)ccn2)=N1", + "CC(C)[C@H]1COC(c2ccc(C(F)(F)F)cn2)=N1", + "O=S(=O)(C1CC1)N1CC(Oc2ccnc(C(F)(F)F)c2)C1", + "CCOC(=O)C1C(c2cccs2)NC(=O)NC1(O)C(F)(F)F", + "CCC(C)C1=NN(c2ccc(C(F)(F)F)nn2)C(=O)C1", + "Cc1nnc(N2CCN(c3cc(C(F)(F)F)ncn3)CC2)s1", + "Cc1nnc(N2CCN(c3nccc(C(F)(F)F)n3)CC2)s1", + "Fc1ccc2c(C3CCNCC3)noc2c1", + "NC1CCc2nnc(-c3ccccc3F)n2C1", + "CCOC(=O)C1=C(C)NC(=O)NC1c1ccc(I)o1", + "C#CCN[C@@H]1CCc2ccccc21", + "C#CCN[C@H]1CCc2ccccc21", + "CC(C)c1cc(C(=O)O)nn1-c1ccccn1", + "Cc1nn(-c2ccccn2)c(C)c1CC(=O)O", + "Cc1nn(C)c2nc(C3CC3)cc(C(=O)O)c12", + "Cc1ccc(-n2nnc(CC(=O)O)c2C)cc1", + "Cc1cnc2c(c1)c(C1CC1)nn2CC(=O)O", + "CC(C1CC1)n1ncc2cc(C(=O)O)cnc21", + "CC(C)c1cc(C(=O)O)nn1-c1ccncc1", + "O=C(O)c1cnc2c(cnn2C2CCCC2)c1", + "Cc1cc(C(=O)NNCc2ccccc2)no1", + "Cc1ccsc1-c1noc(C2CCC(=O)NC2)n1", + "O=C(O)CNc1ncnc2sc3c(c12)CCCC3", + "Cc1cc2c(N3CCCC3C(=O)O)ncnc2s1", + "O=C(O)C1CCCN(c2ncnc3sccc23)C1", + "O=S(=O)(c1cccs1)N1CCC(c2cnccn2)C1", + "COc1ccc(NC(=O)CSc2nnc(SC)s2)cc1", + "Cc1cc(C(=O)Nc2cnn(CC(=O)O)c2)sc1C", + "CC(C)NC(=O)Nc1nc2cc3c(cc2s1)OCO3", + "CSc1ccc(OCc2ncc([N+](=O)[O-])n2C)cc1", + "N[C@@H](CCC(=O)Nc1ccc([N+](=O)[O-])c(C(=O)O)c1)C(=O)O", + "CSc1nsc(SCCC(=O)Nc2ccccc2)n1", + "OC[C@H]1O[C@@H](n2cnc3c2ncn2ccnc32)C[C@@H]1O", + "Cc1nscc1C(=O)N1CCC(n2cc(C(=O)O)nn2)C1", + "COc1cc(-c2nnc3sc(N)nn23)cc(OC)c1OC", + "N#C[C@@]1(c2ccc3c(N)ncnn23)O[C@H](CO)[C@@H](O)[C@H]1O", + "N#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12", + "COc1ccccc1-c1cn(Cc2nnnn2C)nn1", + "Cc1noc(CNC(=O)c2c(-n3cnnn3)sc(C)c2C)n1", + "COC(=O)c1sccc1-n1c(C)ccc1C", + "Cc1cc(C(=O)O)c(C)n1Cc1cccs1", + "CC1=C(C(=O)Nc2ccccc2)SCCO1", + "CN1C(=O)CC(C)(C(=O)O)c2ccccc21", + "CCC(=O)N1CCc2cc(C(=O)O)ccc21", + "COc1ccc2c(c1)c(C(=O)O)c(C)n2C", + "O=C(O)CN1C(=O)CCCc2ccccc21", + "O=C(O)c1ccccc1C(=O)N1CCCC1", + "O=C(O)c1ccc(CN2CCCC2=O)cc1", + "O=C1CCC(C(=O)O)(c2ccccc2)CN1", + "O=C(O)CNC(=O)c1ccc2c(c1)CCC2", + "Cc1cc(C(=O)O)c(C)n1Cc1ccco1", + "Cc1cccc(N2CC(C(=O)O)CC2=O)c1", + "CC1CC1C(=O)Nc1ccc(C(=O)O)cc1", + "CC(=O)N1Cc2ccccc2CC1C(=O)O", + "Cc1ccccc1N1CC(C(=O)O)CC1=O", + "O=C(O)c1ccc(N2CCCCC2=O)cc1", + "CC(=O)N1CCCc2cc(C(=O)O)ccc21", + "O=C(O)CCC1Cc2ccccc2NC1=O", + "O=C(O)C1CCCN1C(=O)c1ccccc1", + "O=C(O)c1cccc(CN2CCCC2=O)c1", + "O=C(O)CCN1C(=O)CCc2ccccc21", + "CN1C(=O)CC(C(=O)O)C1c1ccccc1", + "O=C(O)Cc1ccc(N2CCCC2=O)cc1", + "COc1ccc(C(=O)N2CCCC2=O)cc1", + "CC(O)(CNC(=O)c1ccc2c(c1)OCO2)C(=O)O", + "Cc1nn(CC(=O)n2nc(C)c(Br)c2C)c(C)c1Cl", + "FCCCNCc1cn(-c2ccccc2Br)nn1", + "O=C(NC1CCCCNC1=O)c1ccc(Br)cn1", + "CC(C)(C)OC(=O)Nc1ccc2ncc(Br)n2c1", + "CCn1nc(C)c(NC(=O)c2ccc(Br)o2)c1C", + "CC(C)(C)OC(=O)Nc1cc2cn[nH]c2cc1Br", + "COC(CNc1ncc(Br)cn1)c1ccc(C)s1", + "Cc1cnn(CC2CN(c3ncc(Br)cn3)C2)c1", + "COc1cnc(N2CC(Cn3cc(Br)cn3)C2)nc1", + "COc1cc(N2CC(Cn3cc(Br)cn3)C2)ncn1", + "CCCn1nnnc1NC(=O)COc1ccc(Br)cc1", + "COC(=O)CSC1CCN(C(=O)c2ccc(Br)o2)C1", + "O=C(CC1CCCC(=O)N1)Nc1nn(CC(F)(F)F)cc1Cl", + "ClCc1nn(C2CCOCC2)c2ncccc12", + "OC[C@@H]1C[C@@H](n2ccc3c(Cl)ncnc32)C[C@@H]1O", + "Cc1c(Cl)c(C(=O)NNC(=S)NCc2ccco2)nn1C", + "COc1cc(CNc2ncn[nH]2)cc(Cl)c1OCC(N)=O", + "O=C(O)C1CCCN1Cc1ccc(Cl)cc1", + "CCOc1cc(C(=O)NC2CC2)cc(Cl)c1O", + "Cc1cc(Cl)ccc1C(=O)NC(C)CC(=O)O", + "O=C(O)C(c1ccc(Cl)cc1)N1CCOCC1", + "Fc1ccc(-n2nnnc2CN2CCNCC2)cc1F", + "O=C(NC1CC1)C1CN(c2nc(C(F)(F)F)cs2)CCO1", + "Cn1nccc1-c1ccc(CNS(=O)(=O)CCC(F)(F)F)o1", + "O=C(NC1CC1)C1CCCN1c1ncc(C(F)(F)F)s1", + "Cc1nn(C)c(C)c1-c1cc(C(=O)NCC(F)(F)F)[nH]n1", + "Cc1[nH]nc(C(F)(F)F)c1C(=O)Nc1cnn(C(C)C)c1", + "O=C1CN(C2CN(c3nccc(C(F)(F)F)n3)C2)CCN1", + "Cn1nnnc1SCCNCc1ccccc1C(F)(F)F", + "FC(F)(F)Oc1ccc(OC2CCNCC2)cc1", + "FC(F)(F)Sc1ccc(C2CCCNC2)cc1", + "Cc1cc(C)n(CC(=O)N2N=C(C(F)F)CC2(O)C(F)F)n1", + "CCOC(=O)c1cc2n(n1)C(C(F)(F)C(F)(F)F)CC(C)N2", + "CS(=O)(=O)CCC(N)c1nc(-c2ccccc2F)no1", + "CCC(=N/O)/C(C)=C/c1ccc(F)cc1", + "O=C(O)C1CCCN1Cc1ccc(F)cc1", + "CC(C)(C)C(=O)Nc1ccc(F)c(C(=O)O)c1", + "O=C(CS(=O)(=O)c1ccc(F)cc1)N1CCCC1", + "Cc1ccc(F)c(C(=O)NCC(C)(O)C(=O)O)c1", + "COc1cccc(C2=NC(C)(C)CO2)c1I", + "Cc1ccc(C(=O)N2CCOCC2)cc1I", + "Cc1cccc(Cc2cnc[nH]2)c1C", + "CN(C)c1cccc2c(S(N)(=O)=O)cccc12", + "COc1ccc(C)cc1S(=O)(=O)n1ccc(C)n1", + "COCCNS(=O)(=O)c1cccc2cnccc12", + "CC1CN(S(=O)(=O)c2cnc3ccsc3c2)CCO1", + "O=C(NCC1(C(=O)O)CCC1)c1cc[nH]c(=O)c1", + "NC(=O)c1cccc(C(=O)NCCCC(=O)O)c1", + "O=C(NCC1CCCO1)c1ccnc(C(=O)O)c1", + "COc1ccc(O)c(C(=O)NC2CNC(=O)C2)c1", + "O=C(O)C1CCCCN1C(=O)c1ccc(=O)[nH]c1", + "CC(=O)Nc1ccc(C(=O)N(C)CC(=O)O)cc1", + "COc1ncccc1C(=O)N1CCC(C(=O)O)C1", + "COc1ccc(S(=O)(=O)NCc2ocnc2C)cc1", + "COc1ccc(C(=O)N2CCOC(C(=O)O)C2)cn1", + "O=C(NC1CCCS(=O)(=O)C1)c1ccc(C(=O)O)nc1", + "O=C(CNS(=O)(=O)c1ccc(C(=O)O)cc1)NC1CC1", + "O=C(O)CNS(=O)(=O)C1CN(C(=O)c2ccccc2)C1", + "CNS(=O)(=O)c1ccc(N2CC(C(=O)O)CC2=O)cc1", + "c1cc(N2CCNCC2)c2ccsc2c1", + "Cc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(C)n1", + "Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1", + "Cc1cc(C(=O)Nc2nc3c(s2)CN(C)CC3)on1", + "CNC(=O)NC(=O)CSc1ncnc2sc(C)c(C)c12", + "O=S(=O)(c1cccs1)N1CCN(c2ncccn2)CC1", + "O=C(CN1CCOCC1)Nc1nnc(-c2cccs2)s1", + "O=C(NCc1nc(-c2ccco2)n[nH]1)[C@@H]1CCCO1", + "C[C@@H](NC(=O)c1cnn(C)c1-n1cccc1)C(=O)O", + "O=C(c1ccc(=O)[nH]c1)N1CCN2C(=O)NCC2C1", + "COCCC(=O)Nc1ccc2[nH]nc(C(N)=O)c2c1", + "CN(CCCC(=O)O)C(=O)c1ncnc2[nH]ccc12", + "Cc1ccc(CNS(=O)(=O)c2c(C)nc3sc(C)nn23)o1", + "COC(=O)N=C(S)Nc1ccccc1NC(S)=NC(=O)OC", + "CNc1ccc(NC(=O)c2sc(C)nc2C)cn1", + "CC1=C(CCO)SC2=Nc3nc(C)ncc3CN21", + "CC(C)SCc1nnc2sc(Cc3cccs3)nn12", + "CN(C(=O)c1ccc(-c2nn[nH]n2)cn1)C1CCC1", + "Cn1c(=O)c2c(ncn2CCn2cccn2)n(C)c1=O", + "Cc1cc(-c2nn3c(CN4CCOCC4)nnc3s2)no1", + "CC1=CC2=C(C)C(=O)[C@](C)(O)[C@H](O)C2=CO1", + "NCC1CCN(C(=O)c2ccc(Br)cc2)C1", + "CCC1(O)CN(C(=O)Cn2cc(Br)ccc2=O)C1", + "CCOC(=O)N1CCC(Oc2ccc(Br)cn2)C1", + "CC(C)C(=O)N1CCc2cc(Br)c(S(N)(=O)=O)cc21", + "CCOc1ccc(Br)cc1S(=O)(=O)N1CCN=C1C", + "O=C(NCCC(=O)N1CCOCC1)c1ccc(Br)o1", + "O=C(N/N=C/c1ccc(Br)s1)C1CCCCC1", + "O=C(NC12CCCC1NCC2)c1ncc(Br)cn1", + "Cc1cc(CN2CC(Cn3cc(Br)cn3)C2)on1", + "Cc1cc(Br)oc1C(=O)NCc1nncn1C(C)C", + "O=C(NC1CC1)C1CN(c2ncc(Br)cn2)CCO1", + "CC(=O)NCC(=O)N1CCC(Oc2ncc(Br)cn2)C1", + "Brc1cc2ncnc(NCCN3CCOCC3)c2s1", + "CCn1cc(Br)c(C(=O)NC(=S)Nc2cnn(C)c2C)n1", + "CN1CCN(C(=S)Nc2ccc(Cl)c(Cl)c2)CC1", + "CCCn1nnc(NCc2cc(Cl)cc(Cl)c2OC)n1", + "CCCC(C)NC(=O)c1ccc(Cl)c(Cl)c1", + "O=S(=O)(C1CC1)N1CCN(c2ncc(Cl)cc2F)CC1", + "O=C(NCC1CCNC1)c1cccc(Cl)c1", + "CC(C)(C)NC(=O)Nc1ccc(Cl)c(C(=O)O)c1", + "CC(C)(C)NC(=O)Nc1cc(C(=O)O)ccc1Cl", + "CCC(=O)Nc1ccc(Cl)c(N2CCCS2(=O)=O)c1", + "CNC(C)c1cn(-c2ccc(Cl)cc2C)nn1", + "CCn1nc(C)c(S(=O)(=O)Nc2ncccc2Cl)c1C", + "COc1nc(OC)nc(N2CC(Cn3cc(Cl)cn3)C2)n1", + "FC(F)(F)Oc1ccc(CN2CCNCC2)cc1", + "Cc1cscc1NC(=O)N1CCC(O)(C(F)(F)F)CC1", + "NC(=O)CN1CCC(Oc2nccc(C(F)(F)F)n2)CC1", + "CC(C)n1ccnc1S(=O)(=O)Cc1cc(C(F)(F)F)nn1C", + "NC(=O)c1cnc(NC(=O)C2CCN(CC(F)(F)F)CC2)s1", + "CC(CS(C)(=O)=O)N(C)c1nc2c(F)cccc2o1", + "CNC(=O)CCNc1nc2ccc(F)cc2n1C", + "COCc1nsc(N2CCN(c3ncc(F)cn3)CC2)n1", + "Cn1nc(C(C)(C)C)c2cc(C(=O)O)cnc21", + "Cc1nc2c(c(C)nn2C)c(C)c1CC(=O)O", + "CCC(C)n1ncc2c(C(=O)O)cc(C)nc21", + "Cc1cc2nc(C)c(CCC(=O)O)c(C)n2n1", + "CCc1cc(C(=O)O)c2c(C)nn(CC)c2n1", + "CN1CCN(c2cccc3[nH]c(=O)oc23)CC1", + "Cc1cc(C(=O)N2CCC3(CNC(=O)C3)C2)ns1", + "Cc1n[nH]c(C)c1S(=O)(=O)N(C)c1ccccc1", + "Cc1nc(NC(C)C(=O)O)c2c(C)c(C)sc2n1", + "CCCSc1ccc2nc(NC(=O)OC)[nH]c2c1", + "COc1ccc(NC(=O)CSC2=NCCN2)cc1", + "CN(C1=NS(=O)(=O)c2ccccc21)C1CCNC1", + "Cc1ccsc1S(=O)(=O)N1CCC(n2cccn2)C1", + "Cc1nc(N2CC(S(C)(=O)=O)C2)c2c(C)csc2n1", + "Cc1cc(=O)n(CCC(=O)O)c2nn(C)c(C)c12", + "CCCOc1ccc2nc(NC(=O)OC)[nH]c2c1", + "CCc1nc(NS(=O)(=O)c2cc(C)ccc2C)no1", + "CCC[S+]([O-])c1ccc2nc(NC(=O)OC)[nH]c2c1", + "COc1cc(S(=O)(=O)Nc2ccccc2N(C)C)sn1", + "CCOC(=O)CSc1nc2sc(C)c(C)c2c(=O)n1N", + "COc1ccc(S(=O)(=O)Nc2nnc(C(C)C)s2)cc1", + "Cc1nc(C(=O)N2C[C@H]3COC[C@@]3(C(=O)O)C2)c[nH]1", + "Cc1[nH]ncc1C(=O)N1C[C@H]2COC[C@@]2(C(=O)O)C1", + "CCCOCC(=O)NCc1noc(-c2ccco2)n1", + "CN1CCN(C(=O)/C=C/c2ccc([N+](=O)[O-])o2)CC1", + "CN1CCC2(CC1)C1C(=O)NC(=O)C2C(=O)NC1=O", + "CC(=O)N1CC(C(=O)Nc2ncc(C3(O)COC3)s2)C1", + "CNC(=O)c1cccc(S(=O)(=O)N2CCNC(=O)C2)c1", + "O=C(O)CN(CC1CC1)C(=O)Cn1ccc(=O)[nH]c1=O", + "Cc1n[nH]c(C)c1S(=O)(=O)NCc1cc(C(=O)O)c(C)o1", + "O=c1n(CC2CO2)c(=O)n(CC2CO2)c(=O)n1CC1CO1", + "CS(=O)(=O)CCNS(=O)(=O)c1ccc(N2C(=O)CCC2=O)nc1", + "CC(C)(C)c1csc(SCC(=O)Nc2nccs2)n1", + "O=C(O)C1CCC(Nc2nccn3cnnc23)CC1", + "Cc1noc(C2CCCN(C(=O)c3cn[nH]c3)C2)n1", + "CC(C)(C)OC(=O)Nc1nc(=O)c2ncn(CC(=O)O)c2[nH]1", + "NC(=O)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12", + "Cn1ccc(C(=O)N2CCN(c3nccs3)CC2)n1", + "O=C(c1ccn[nH]1)N1CCN(Cc2cscn2)CC1", + "Cn1nccc1CNC(=O)c1cnc(NC2CC2)s1", + "Cc1nc(NCCn2cccn2)c2cnn(C)c2n1", + "Cn1nnnc1-c1cccc(NC(=O)CNC(=O)CN)c1", + "CN(C)c1ccc(C2(C(=O)O)CC2)cc1", + "O=C(O)C(c1ccccc1)N1CCCC1", + "CN1CC(C(=O)O)C(c2ccccc2)C1", + "O=C(O)c1cccc(CN2CCCC2)c1", + "Cc1ccc(N2CCCC2)c(C(=O)O)c1", + "O=C(O)c1ccc(CN2CCCC2)cc1", + "O=C(O)C1CNCC(c2ccccc2)C1", + "O=C(O)C1(c2cccnc2)CCCCC1", + "CN1CCCc2cc(CC(=O)O)ccc21", + "Cc1cccc2c1CCN(CC(=O)O)C2", + "CC(CC(=O)O)N1CCc2ccccc21", + "O=C(O)Cc1ccccc1N1CCCC1", + "NC1(C(=O)O)CCCCc2ccccc21", + "CC(C(=O)O)N1CCc2ccccc2C1", + "O=C(O)c1ccc(N2CCCCC2)cc1", + "O=C(O)c1cc2c(s1)CN(C1CCCC1)C2", + "O=C(O)c1ccc(N2CCC(O)CC2)cc1", + "CC1(C)CCc2[nH]c(=O)c(C(=O)O)cc2C1", + "CC(C)(C)NC(=O)c1ccc(C(=O)O)cc1", + "Cc1cc(C)c(C(=O)O)c(OC2CCC2)n1", + "O=C(O)c1ccc(OC2CCNCC2)cc1", + "CC(C)(C)NC(=O)c1ccccc1C(=O)O", + "NCC(=O)CCC(=O)OCc1ccccc1", + "COc1c2c(cc3c1OCO3)CCN(C)C2", + "COC(=O)[C@H](Cc1ccccc1)NC(C)=O", + "C[C@@H](NC(=O)c1csc2c1CCCC2)C(=O)O", + "CS(=O)(=O)c1ccccc1CC(=O)NC1CC1", + "CN(C(=O)C1CC1)c1ccc(S(C)(=O)=O)cc1", + "O=C(O)CC1CCCN1C(=O)Cc1ccsc1", + "O=C(O)c1cc2c(s1)CCOC21CCNCC1", + "O=C(O)c1cc2c(s1)C1(CCNCC1)OCC2", + "CCC1COCCN1C(=O)c1ccc(C(=O)O)s1", + "O=C(O)c1ccc(C(=O)NCC2CCCOC2)s1", + "Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)O)cc1", + "O=C(O)c1cccc(S(=O)(=O)N2CCCCC2)c1", + "O=C(O)C1CCCCN1S(=O)(=O)c1ccccc1", + "Cc1cc(C(=O)NC2(C(=O)O)CCSC2)c(C)o1", + "O=C(O)c1cccc(CN2CCS(=O)(=O)CC2)c1", + "O=C(O)C1CCCN(S(=O)(=O)c2ccccc2)C1", + "O=C(O)C(c1ccccc1)N1CCS(=O)(=O)CC1", + "O=C(O)c1ccccc1S(=O)(=O)N1CCCCC1", + "CS(=O)(=O)N1CCc2ccccc2C1CC(=O)O", + "COc1ccc(CC(=O)N[C@@H](CO)C(=O)O)cc1", + "COC(=O)c1sccc1S(=O)(=O)N1C2CCC1COC2", + "CN1CCC(NC(=O)c2ncccc2Br)CC1", + "Cc1nc(NC(=O)NCC2CCCO2)ccc1Br", + "O=C(C1CCCO1)N1CC(Cn2cc(Br)cn2)C1", + "CC(C)(C)OC(=O)N1CCn2c(nc(Br)c2C(=O)O)C1", + "CN1CCN(C(=S)Nc2ccc(Br)cc2)CC1", + "CCCCn1nnc(NCc2ccc(Br)cc2)n1", + "Cc1ccc(Br)cc1C(=O)N(C)C[C@H](O)CO", + "CCC1CN(C(=O)c2oc(Br)cc2C)CCO1", + "CCNC(=O)N1CCN(c2ncc(Cl)cc2Cl)CC1", + "CN(c1ncc(Cl)cn1)C1CCN(CC(F)(F)F)CC1", + "OC1(CCNc2c(F)cncc2Cl)CCOCC1", + "CCNc1ncc(C(=O)N2CCCC2)cc1Cl", + "O=C(Nc1cccc(Cl)c1)NC1CCNCC1", + "CC(C(=O)O)N1CCN(c2ccc(Cl)cn2)CC1", + "NS(=O)(=O)N1CCCN(C(=O)c2ccc(Cl)cc2)CC1", + "CCC(=O)N1CCC(NS(=O)(=O)c2cncc(Cl)c2)C1", + "Cc1c(OCC2=NCCN2)ccc(Cl)c1NS(C)(=O)=O", + "Cc1cc(S(=O)(=O)NCc2nc(N(C)C)n[nH]2)ccc1Cl", + "CN(C)CCOC(=O)COc1ccc(Cl)cc1", + "COc1cc(NC(=O)CCCO)c(OC)cc1Cl", + "CCNCCNC(=O)c1ccccc1OC(F)F", + "Cc1ccc(NC(=O)[C@@H](C)N)cc1OCC(F)F", + "O=S(=O)(NCCN1CCOCC1)c1c(F)cccc1F", + "CC(C)C1CC(NC(=O)c2[nH]ncc2C(F)(F)F)C1", + "CN1CCC(NS(=O)(=O)c2cccnc2C(F)(F)F)CC1", + "Cc1c(C(=O)NC2(CCO)CCOC2)n[nH]c1C(F)(F)F", + "CC(C)SCCNC(=O)Nc1cc(C(F)(F)F)ccn1", + "CCC1CCCN1c1cc(C(=O)O)ccn1", + "NC1CCN(c2ccc(C(=O)O)cc2)CC1", + "CC1CCN(c2ccc(C(=O)O)cn2)CC1", + "CC1CCCCN1c1cc(C(=O)O)ccn1", + "CC1CCCN(c2cc(C(=O)O)ccn2)C1", + "O=C(O)c1ccc(N2CCCCCC2)nc1", + "Cc1ccc(N2CCC(C(=O)O)CC2)nc1", + "Cc1ccc(N2CCCC(C(=O)O)C2)nc1", + "O=C(O)C(c1ccccc1)N1CCNCC1", + "Cn1cc(C(=O)O)c(C2CC3CCC2C3)n1", + "CN(c1cc(C(=O)O)ccn1)C1CCCC1", + "c1cc2c(c(N3CCNCC3)c1)OCCO2", + "O=C(N[C@H]1CCNC1)OCc1ccccc1", + "N[C@@H]1CCN(C(=O)OCc2ccccc2)C1", + "N[C@@H]1c2ccccc2C[C@H]1NS(=O)(=O)C1CC1", + "Cc1nsc(C)c1C(=O)N(C1CC1)C1COC1", + "CC(C)(C)CNC(=O)c1ccc(C(=O)O)nc1", + "CC(C)C(C)(NC(=O)c1cccnc1)C(=O)O", + "CC(C)(C)CNC(=O)c1ccc(C(=O)O)cn1", + "CC(C)(C)NC(=O)Nc1cccc(C(=O)O)c1", + "C[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O", + "C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)O", + "CC(C)C(NC(=O)Nc1ccccc1)C(=O)O", + "Cc1ccc(S(N)(=O)=O)c(C(=O)NCC2CC2)c1", + "O=C(CNS(=O)(=O)c1ccccc1)N1CCCC1", + "CC1(C)C(=O)NCCN1Cc1ccsc1C(=O)O", + "O=C(O)Cc1csc(CNC(=O)C2CCCC2)n1", + "Cc1ncsc1C(=O)N1CCC(CC(=O)O)CC1", + "Cc1ncsc1C(=O)NC1(C(=O)O)CCCCC1", + "Cc1nc(C(=O)N2CCC(CC(=O)O)CC2)co1", + "CN(C)c1cccc(C(=O)N[C@@H](CO)C(=O)O)c1", + "CCCN(CC(=O)O)C(=O)c1cccnc1OC", + "Cc1nc(C(=O)N(C)CC(C)O)ccc1C(=O)O", + "CCCN(CC(=O)O)C(=O)c1ccc(C)[nH]c1=O", + "O=C(O)c1csc(CCNC(=O)C2CCCCO2)n1", + "CS(=O)(=O)c1cc(C(=O)NCC(=O)N2CCCC2)cs1", + "OC(CSCc1ccon1)C(O)CSCc1ccon1", + "Cc1nc(C)c(C(=O)N2CCOCC2CC(=O)O)o1", + "CC(=O)Nc1ccc(C)c(S(=O)(=O)N(C)CC(=O)O)c1", + "O=C(O)COC1CCN(S(=O)(=O)c2cccnc2)CC1", + "CCOC(=O)c1sc(NC(=O)CCCC(=O)O)nc1C", + "CCOC(=O)CCC(C)Sc1nc2ncncc2[nH]1", + "COCc1nc(C)c(C(=O)N(C)c2cnn(C)c2)s1", + "Cc1ccc(S(=O)(=O)N(C)Cc2ncn[nH]2)c(C)c1", + "CCN(c1cccnc1C)S(=O)(=O)c1ccnn1C", + "O=C(Nc1nc(C2CC2)ns1)N1CC[C@@]2(O)C[C@H]2C1", + "CC(C)n1cnc(S(=O)(=O)N(C)c2cccnc2)c1", + "CCn1cc(S(=O)(=O)N(C)c2cccc(C)n2)cn1", + "Cn1cnnc1C1CCCCN1S(=O)(=O)c1cccs1", + "CS(=O)(=O)NCCn1cc(C(O)c2ccccc2)nn1", + "CCOC(=O)c1ncn2nc(NCC3CCCO3)sc12", + "C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1ccc2c(N)ncnc21", + "COc1ccc(S(=O)(=O)NCCn2cncn2)cc1OC", + "CCc1sc(C(=O)NC(C)c2ncn[nH]2)cc1C", + "CSCc1cn(Cc2noc3c2CCCC3)nn1", + "CC(C)c1nc(C(=O)NCc2cnn(C)c2)cs1", + "O=c1[nH]nc(CC2CCNCC2)n1-c1cccs1", + "CNC(=O)C1CN(c2cc(C)nc3ncnn23)CCO1", + "CC(C)n1nccc1C(=O)Nc1cnn(CC(N)=O)c1", + "Cc1nnc(NC(=O)Cn2nc3n(c2=O)CCCCC3)s1", + "CCn1nnc2c(SCC(=O)N3CCOCC3)ncnc21", + "COc1nn(C)cc1C(=O)NC1CN(c2nnc(C)s2)C1", + "COc1cc(OC)nc(N2CCN(c3cnsn3)CC2)n1", + "CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O", + "Cc1cc(NCCc2nnc(C)n2C)n2ncnc2n1", + "CC(C)OC(=O)C(C(=O)OC(C)C)=C1SC=CS1", + "COC(CCSC)CNC(=O)c1cncc(Br)c1", + "CC(C)(C)OC(=O)NCCOc1cncc(Br)c1", + "NC1CC2CC(C(=O)NCc3[nH]ncc3Br)CC12", + "NC(=O)CN1C2CCC1CC(n1cc(Br)cn1)C2", + "O=C1NCCCC1N1CC(Cn2cc(Br)cn2)C1", + "CC(=O)N(C)C1CCN(c2ncc(Br)cn2)CC1", + "O=C(N1CCOCC1)N1CC(Cn2cc(Br)cn2)C1", + "NC(=O)CN1CCC(COc2ncc(Br)cn2)CC1", + "CCC1(C(=O)O)CCN(Cc2ncc(Cl)s2)CC1", + "CCC1CCCN(C(=O)c2cc(S(N)(=O)=O)oc2Cl)C1", + "Clc1cc(N2CCOCC2)nc(N2CCOCC2)n1", + "O=S(=O)(C1CC1)N1CCCN(c2ncc(Cl)cn2)CC1", + "CCOc1cc(CNn2nnnc2N)cc(Cl)c1OCC", + "Cc1[nH]nc(C(F)F)c1NC(=O)CC1CCOCC1", + "CC1(C)OCC2CC21C(=O)N1CC(OC(F)F)C1", + "CC1(C)CN(C(=O)[C@H]2CCC(=O)N2)CC(C(F)(F)F)O1", + "Cc1ncc(C(=O)NC2CCN(CC(F)(F)F)CC2)[nH]1", + "Cc1cc(C(=O)NCC2CCN(CC(F)(F)F)C2)n[nH]1", + "COCCNC(=O)N1CCC(c2nnc(C(F)(F)F)o2)CC1", + "O=S(=O)(C1CC1)N1CCCN(Cc2nnc(C(F)(F)F)o2)CC1", + "Cn1cnc(S(=O)(=O)N2CCCN(C(=O)OCC(F)(F)F)CC2)c1", + "O=S(=O)(NC1CCCN(c2ncc(F)cn2)C1)C1CC1", + "CN(CC1CN(c2ncncc2F)C1)S(=O)(=O)C1CC1", + "CN1CCC(Cn2nc(I)c3c(N)ncnc32)CC1", + "O=C(O)CCC1CCN(C(=O)c2cn[nH]c2)CC1", + "O=C(c1nnc(C2CCOCC2)o1)N1CCCC1", + "COc1cc(C)nc(N2CCCC(C(=O)O)C2)n1", + "CCn1ccnc(N2CCC(C(=O)O)CC2)c1=O", + "CC(C(=O)N1CCCC1CC(=O)O)n1cccn1", + "CC1CCN(C(=O)c2c(C(=O)O)cnn2C)CC1", + "Cn1cnc(C(=O)N2CCCC(C)(C(=O)O)C2)c1", + "Cc1cc(C(=O)NC2CCC(C(=O)O)CC2)n[nH]1", + "O=C(O)CC1CCCN1C(=O)CCn1ccnc1", + "O=C(O)CC1CCCN1C(=O)CCn1cccn1", + "Cc1cc(C(=O)N2CCCCC2C(=O)O)n(C)n1", + "Cc1cc(C(=O)N2CCCC[C@@H]2C(=O)O)n(C)n1", + "CCN1C(=O)CC[C@H](C(=O)O)[C@H]1c1ccnn1C", + "CCN1C(=O)CCC(C(=O)O)C1c1cnn(C)c1", + "CCN1C(=O)C[C@H](C(=O)O)[C@H]1c1cnn(C)c1C", + "CCN1C(=O)CC[C@H](C(=O)O)[C@H]1c1nccn1C", + "CC(C)C[C@H](N)C(=O)Nc1ccc([N+](=O)[O-])cc1", + "O=C(C1CCCO1)N1CCC(c2n[nH]c(=O)o2)CC1", + "CCCN(CC(=O)O)C(=O)c1cnc2n1CCOC2", + "Cc1cc(NC(=O)NCC2C[C@H]3COC[C@H]3O2)on1", + "CS(=O)(=O)c1ccc(NC(=O)NC2CCOCC2)cn1", + "O=C(O)c1cccc(CCNS(=O)(=O)N2CCOCC2)n1", + "Cc1nc2sccn2c1CNC1CCOCC1", + "CC(C)(C)c1csc(NC(=O)CSC2=NCCS2)n1", + "Nc1nc(OCC2CCCCC2)c2[nH]cnc2n1", + "CCCCC(Nc1cc(C)nc2ncnn12)C(=O)O", + "CCCc1cc(N2CC(S(C)(=O)=O)C2)n2ncnc2n1", + "COC(C)(C)c1nsc(NCc2nc(C)cc(=O)[nH]2)n1", + "CCc1nsc(N2C[C@@H](OC)C[C@@H]2c2nnc(C)o2)n1", + "CCOC(=O)CSc1nnc(-c2cn(C)nc2OC)n1C", + "CN(C)c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O", + "CCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O", + "CN(C)c1nc(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1", + "NCC(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O", + "CCN(CC)C(=O)c1cccc(C)c1", + "Cc1cc(C)c(CC(N)C(=O)O)c(C)c1", + "CCC(C)c1ccccc1OC(=O)NC", + "Cc1cc(C2CCCCC2)n(O)c(=O)c1", + "COc1cc2c(cc1OC)C(C)NCC2", + "CC1CCCCN1Cc1ccc(C(=O)O)s1", + "CC1CCCN(Cc2ccc(C(=O)O)s2)C1", + "O=C(O)C1CCC(NC(=O)C2CC=CC2)C1", + "O=C(O)C1CC=CCC1C(=O)N1CCCC1", + "O=C(NC1(C(=O)O)CCCC1)C1CC=CC1", + "O=C(O)C1CCCN(C(=O)C2CC=CC2)C1", + "Cc1cc(C(=O)O)c(C)n1C1CCOCC1", + "Cc1cc(C(=O)O)c(C)n1C1CCCOC1", + "O=C(O)C1CCCCN1C(=O)C1CC=CC1", + "CCN(CC)C(=O)c1ccc(O)c(OC)c1", + "CCOc1ccc(NC(=O)CC(C)O)cc1", + "O=C(O)[C@@H]1C[C@H](NC(=O)[C@@H]2C[C@H]3CC[C@@H]2O3)CS1", + "CC(C)CN(CC(=O)O)S(=O)(=O)c1ccccc1", + "CC(C)C1(C(=O)O)CCN(S(=O)(=O)c2cccs2)C1", + "Cc1ccsc1S(=O)(=O)N1CCC(OCC(=O)O)CC1", + "Cc1cc(S(=O)(=O)NC(=O)CC2OCCCO2)sc1C", + "COCCN(C)S(=O)(=O)c1ccc(C(=O)O)cc1OC", + "C[C@H]1CC[C@@H](CNc2ccc(Br)cn2)NC1", + "CCN(CC)CCNC(=O)c1ccc(Br)cn1", + "CCc1n[nH]c(C(=O)N2CCCCCC2)c1Cl", + "COc1ncc(Cl)c(NCC2(O)CCCCC2)n1", + "NC(N)=NC(=O)c1nc(Cl)c(N2CCCCCC2)nc1N", + "CC(C)(C)NCC(O)c1ccccc1Cl", + "CC(C)(C)NCC(O)c1ccc(O)cc1Cl", + "CC1CCN(C(=O)Nc2cnn(CC(F)F)c2)CCS1(=O)=O", + "CCCc1nc(CN2CCCC(O)(C(F)(F)F)C2)no1", + "CCN(CC)CCNC(=O)c1ccc(F)cn1", + "CCS(=O)(=O)N1CCN(c2ccncc2F)C(C)C1", + "CN1CCN(c2ccc(S(C)(=O)=O)cc2)CC1", + "Cc1nc(C)c(C(=O)N(CCO)C2CCC2)s1", + "CNS(=O)(=O)N1CCCc2ccccc2CC1", + "Nc1cccc(S(=O)(=O)N2CCCCCC2)c1", + "CC(C)(C)OC(=O)NCCSSc1ccccn1", + "CS(=O)(=O)c1ccc(NCC2(O)CCCC2)nc1", + "CCCN(CC(=O)O)C(=O)c1ncsc1C(C)C", + "CC(O)c1ncc(C(=O)NC2(C)CCOCC2)s1", + "NS(=O)(=O)c1ccc(N2CCC(CO)CC2)cc1", + "Cc1nc(C)c(C(=O)NC(C)(C(=O)O)C(C)C)s1", + "CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1", + "CC[C@@H](C)[C@H](NC(=O)c1sc(C)nc1C)C(=O)O", + "CC(C)(C)OC(=O)Nc1ccc(S(C)(=N)=O)cc1", + "CC(C)(C)OC(=O)Nc1cccc(S(C)(=N)=O)c1", + "Cc1noc(C)c1CCC(=O)N(C)C(C)C(=O)O", + "CC1CCCN(S(=O)(=O)c2cc(C(=O)O)n(C)c2)C1", + "Cc1nn(C2CCS(=O)(=O)C2)c(C)c1CCC(=O)O", + "CCC1COCCN1C(=O)c1coc(S(=O)(=O)NC)c1", + "CCOCC1CCCN(S(=O)(=O)c2csnc2C(=O)O)C1", + "CSCC[C@H](N)C(=O)N[C@@]1(C(=O)O)CS(=O)(=O)[C@H]2[C@H](C(=O)O)[C@H]21", + "Cc1nnc(N2CCCC(N3CCCC3=O)C2)o1", + "O=C(NCCC1(O)CCC1)NCc1cccnn1", + "CC(Nc1ccc(C(N)=O)nn1)C1CCOCC1", + "CCC1(NC(=O)c2nccnc2N)CCOCC1", + "O=C(NCc1nc(C2CC2)no1)NC1CCCC1", + "CNc1nc(C)cc(C(=O)NCC2CCCO2)n1", + "COCCN1CCN(c2nccc(C)n2)CC1=O", + "Cc1[nH]cnc1CNC(=O)[C@]12CNC[C@H]1COC2", + "COC1CCCN(C(=O)c2cnc(C)nc2N)C1", + "CC(=O)N1CCC(NC(=O)c2cnc[nH]2)C(C)C1", + "CC(C)c1nc(C(=O)NC2CCN(C(N)=O)C2)cs1", + "Cc1nn2c(S(=O)(=O)N3CCSCC3)c(C(C)C)nc2s1", + "CN(C(=O)c1[nH]c(=O)[nH]c(=O)c1N)C1CCCCC1", + "COc1ccnc(N2CCN(C(C)C(=O)O)CC2)n1", + "CNC(=O)c1ccsc1NC(=O)NC(C(N)=O)C(C)C", + "CCn1nc(C)c(S(=O)(=O)NCCc2cnoc2)c1C", + "Cc1nc(CC(=O)N[C@H](CCCNC(N)=O)C(=O)O)cs1", + "Cc1nc(C)c(C(=O)N[C@H](CCCNC(N)=O)C(=O)O)s1", + "Cc1cc(NC(=O)Cn2cncn2)n(C(C)(C)C)n1", + "C[C@@H]1COCCN1Cc1cn(-c2cnn(C)c2)nn1", + "CC(Nc1ncnc2nc[nH]c12)C(=O)NC(C)(C)C", + "Cc1c(C(=O)N(C)Cc2ncn[nH]2)cnn1C(C)C", + "Cc1cc(C(=O)NCc2nncn2C(C)C)n(C)n1", + "CCS(=O)(=O)NC1CCN(c2ncnc3nc[nH]c23)CC1", + "Cc1nsc(N2CCN(C(=O)C3(NC(N)=O)CC3)CC2)n1", + "CS(=O)(=O)N1CCC(CNc2ncnc3[nH]ncc23)CC1", + "CCCS(=O)(=O)NCCNc1ccc(-n2cccn2)nn1", + "CN(C)c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](N)[C@H]1O", + "CCNc1nc(N2CCCC2)nc(-n2cnc(SC)n2)n1", + "COc1nsc(CNCC(CO)CC2CC2)c1Br", + "Cc1c(NC(=O)NCC2CCCCC2(F)F)nnn1C", + "O=C(NCC1COCCO1)N1CCC(O)(C(F)(F)F)CC1", + "Cc1cnn(C)c1S(=O)(=O)NC1CCN(CC(F)(F)F)CC1", + "CCc1ncnc(N2CCC(N(C)S(C)(=O)=O)C2)c1F", + "CCn1cc2c(n1)C(O)CC1(CCNCC1)O2", + "Cc1c(CN2CCCC(C(=O)O)C2)cnn1C", + "CC(C(=O)Nc1nccs1)N1CCC(CO)CC1", + "CCc1nc(NC(=O)NCC2CCCO2)sc1C", + "CCN(C(=O)c1nnc(C(C)C)s1)C1CCOC1", + "CC(c1cccnc1)N(C)S(=O)(=O)N1CCCC1", + "C=CCCS(=O)(=O)N1CCCc2c(cnn2C)C1", + "CC(C)(C)OC(=O)N1CCC[C@@H]1c1csc(N)n1", + "CC1CSCC1NS(=O)(=O)c1cn2c(n1)CCCC2", + "Cc1cnc(N2CCCC(NS(=O)(=O)C3CC3)C2)s1", + "CCc1cc(C(=O)N(CC)CCC(=O)O)n(C)n1", + "COC1CCCN(C(=O)NCc2ncoc2C)C1", + "CCCN(C(=O)c1ccnn1C)C1CCS(=O)(=O)C1", + "CC(C)S(=O)(=O)CC(=O)Nc1c2c(nn1C)CCC2", + "CC(C)c1ncc(S(=O)(=O)N(CCC(=O)O)C2CC2)[nH]1", + "CCOC(=O)c1c(S(=O)(=O)N2CCCC2)nn(C)c1C", + "Cc1csc(C(C)NS(=O)(=O)N2CCCC(C(=O)O)C2)n1", + "CCC1(C(=O)Nc2nc(C)c(C)s2)CCCN1", + "CC(C)(C)C(=O)Nc1nc2c(s1)C[C@@H](N)CC2", + "CNC(=O)NCC(=O)N1CCC(c2cnc[nH]2)CC1", + "CC(C)(C)C(=O)N1CCN(C(=O)Nc2cnns2)CC1", + "CC(C)(C)n1nnc(C(=O)N2CCCCC2C(=O)O)n1", + "CCN(CCO)c1ncnc2c1ncn2CC(O)CO", + "Cn1cnn(CCC(=O)N2CCCCC2C(N)=O)c1=O", + "COC(=O)N1CCN(CCNC(=O)c2snnc2C)CC1", + "COc1nc(OC)nc(N2CCN(S(=O)(=O)C3CC3)CC2)n1", + "CC(N)c1cn(Cc2csc(C(C)(C)C)n2)nn1", + "CNC1(CNc2nccn3nnnc23)CCCCC1", + "NC(C(=O)O)C12CC3CC(CC(C3)C1)C2", + "CCC1=C[C@@H]2[C@H](C1)C[C@]2(CN)CC(=O)O", + "CC(C)(C)C(NC(=O)C1CC=CC1)C(=O)O", + "O=C(O)C1CCCCN1C(=O)C1CCCC1", + "CC1CCC(N2CC(C(=O)O)CC2=O)CC1", + "O=C(O)C1CC(=O)N(C2CCCCCC2)C1", + "CC(C)(C)NCC(O)c1cc(O)cc(O)c1", + "CCN(CC)S(=O)(=O)c1ccc(OC)c(C)c1", + "CCC1(CC)CN(S(=O)(=O)c2ccc(C)o2)C1", + "CCN(CCCS(=O)(=O)O)c1cccc(C)c1", + "Cc1ccc(S(=O)(=O)N(CCO)CCO)c(C)c1", + "O=C(C1CCCCS1(=O)=O)N1CCOCC12CC2", + "CCN(CCCS(=O)(=O)O)c1cccc(OC)c1", + "CCN(CC(O)CS(=O)(=O)O)c1cccc(C)c1", + "COCC1(C(=O)O)CCCN1C(=O)C1CCCO1", + "O=C(NCCCCCCCCNC(=O)C(Cl)Cl)C(Cl)Cl", + "CCOC(=O)C(F)(F)C1(O)CCN(C(=O)N(C)C)CC1", + "O=C(NCC1COCCO1)N1CCN(CC(F)(F)F)CC1", + "CCS(=O)(=O)N1CCN(CC(O)c2cccs2)CC1", + "COC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C", + "CCn1ccnc(N2CCN(CCO)CC2)c1=O", + "CC(C)CCNC(=O)C1CCn2c(n[nH]c2=O)C1", + "O=C(NCCn1ccnc1)N1CCCC(CO)C1", + "COc1c(C)ncnc1N1CCN(CCO)CC1", + "O=C(NCCCc1n[nH]c(=O)[nH]1)C1CCCCC1", + "CN(C)CC(C)(C)CNc1ncc(C(=O)O)cn1", + "CCS(=O)(=O)N1CCN(c2cc(C)nc(C)n2)CC1", + "Cc1[nH]ncc1S(=O)(=O)N1CC2CCCC(N)C2C1", + "CC(C)c1nnc(N2CCN(S(=O)(=O)C3CC3)CC2)s1", + "Cn1cnn(CC(=O)NCC2(O)CCCCC2)c1=O", + "COCc1ccnc(NC(=O)N[C@H](CO)C(C)C)n1", + "CN1CCN(C(=O)CCCN2C(=O)CNC2=O)CC1", + "CC(C)(C)OC(=O)N1CCC[C@H](c2n[nH]c(=O)[nH]2)C1", + "CC(C)(C)n1cc(NC(=O)N2CCS(=O)(=O)CC2)cn1", + "CC(C(=O)N1CCCN(S(C)(=O)=O)CC1)n1cccn1", + "Cc1cnc(OC2CCN(S(=O)(=O)N(C)C)CC2)nc1", + "Cc1nnc(CN2CCCC(NS(=O)(=O)C3CC3)C2)o1", + "Cc1nc(CN2CCCN(S(=O)(=O)C3CC3)CC2)no1", + "COCC(=O)N1CCN(S(=O)(=O)c2c(C)cnn2C)CC1", + "Cc1cc(C(=O)NCCN2CCN(S(C)(=O)=O)CC2)no1", + "COC(=O)N1CCC(CNS(=O)(=O)c2cn(C)cn2)CC1", + "O=C(NC1CCNCC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O", + "CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1N=C(N)N", + "CC(C)CCNc1ncnc2c1S(=N)(=O)CCC2", + "CSc1ncn(-c2nc(NC(C)C)nc(NC(C)C)n2)n1", + "CCNc1nc(N(CC)CC)nc(-n2cnc(SC)n2)n1", + "CCNc1nc(NC(C)(C)C)nc(-n2cnc(SC)n2)n1", + "CCC(C)Nc1nc(N(C)C)nc(-n2cnc(SC)n2)n1", + "CC1=C(CCCCC(O)C(C)O)COC1=O", + "CCOC(=O)CC(O)(CC(=O)OCC)C(=O)OCC", + "CCCCN(NC(C)=O)c1nc(Cl)nc(NC(C)C)n1", + "COC1(CNC(=O)CCC(F)(F)F)CCN(S(C)(=O)=O)CC1", + "CC12CC3CC(C)(C1)CC(N)(C3)C2", + "CC(N)C12CC3CC(CC(C3)C1)C2", + "CCCCCCCCNc1cc(=O)[nH]c(=O)[nH]1", + "CCn1cncc1S(=O)(=O)N(C)C1(C)CCCC1", + "CNC(=O)NCC(=O)N1CCC2(CCOCC2)C1", + "CCCc1nc(CN(CC)C2CCS(=O)(=O)C2)no1", + "CCC1CCN(S(=O)(=O)NCc2ocnc2C)CC1", + "O=C(C1CCCN1S(=O)(=O)C1CC1)N1CCNCC1", + "CCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21", + "CC(C)(C)c1nsc(NCC2(O)CCCC2)n1", + "CCc1n[nH]c(CNC(=O)NC2(C)CCCC2)n1", + "CC(C)C1CN(C)CCN1C(=O)c1cnnn1C", + "CCN1CCN(C(=O)NCCn2ccnc2)CC1", + "NCc1cn(CC(=O)NCC2CCCCC2)nn1", + "CCNC(=O)N1CCCC(c2nc(N(C)C)no2)C1", + "CN/C(=C\\[N+](=O)[O-])NCCSCc1csc(CN(C)C)n1", + "Cc1[nH]ncc1CNC(=O)N1CCCN(S(C)(=O)=O)CC1", + "CCNC(=O)NC1CCN(S(=O)(=O)c2cnn(C)c2)CC1", + "CC(C)(C)NC(=O)CC1(C(=O)O)CCCC1", + "CC(C)(C)C(=O)NC1CCC(C(=O)O)CC1", + "CC(=O)NC(C)C(=O)CCCCC(C)C(=O)O", + "CN1CCN(CC(=O)O)C2(CCCCC2)C1", + "CC(C)(C)OC(=O)N1C[C@H]2CC(N)C[C@H]2C1", + "CC(C)(C)OC(=O)N1CC2(CCNCC2)C1", + "CC(C)(C)OC(=O)N1CCCC2(CNC2)C1", + "CCOC(=O)C(C)NC(=O)C1CCCC1CN", + "O=C(NCC1CCCC1)NS(=O)(=O)C1CCCC1", + "COC(=O)CC1CNCCN1C(=O)OC(C)(C)C", + "COC(=O)C1CC(N)CCN1C(=O)OC(C)(C)C", + "COC(=O)[C@H]1CNCC[C@@H]1NC(=O)OC(C)(C)C", + "COC(=O)[C@H]1CN(C(=O)OC(C)(C)C)[C@H](C)CN1", + "CC(C(=O)O)N1CCN(C(=O)OC(C)(C)C)CC1", + "CC(C)(C)OC(=O)N1CCC([C@H](N)C(=O)O)CC1", + "COC(=O)CC1CN(C(=O)OC(C)(C)C)CCN1", + "COC(=O)[C@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1N", + "CC(C)(C)OC(=O)N[C@H](CO)CC1CCNC1=O", + "COC(=O)C[C@H]1CN(C(=O)OC(C)(C)C)CCN1", + "COC(=O)C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1", + "COC1(CNC(=O)N2CCS(=O)(=O)CC2C)CCC1", + "CCCN(CC(=O)O)C(=O)C1CCN(S(C)(=O)=O)CC1", + "CCCCC(CC)CNC(=O)c1nn(C)c(=O)[nH]1", + "CCCC[C@H](CO)Nc1nc(NC)ncc1OC", + "CC(C)NC(=O)NC(=O)C(C)N(C)C1CCNC1=O", + "CC(C)c1noc(CN2CCC(N(C)S(C)(=O)=O)C2)n1", + "OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O", + "O=C[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO", + "OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O", + "CCC(O)C(C)C1CCC(C(C)C(=O)O)O1", + "CCS(=O)(=O)NCCN1CC(=O)NC2CCCCC21", + "COC(CCSC)CNS(=O)(=O)c1c(C)nn(C)c1C", + "CCn1c(C)nnc1CN1CCCCC1CS(N)(=O)=O", + "CC1(CCCNC(=O)NCCCC[C@H](N)C(=O)O)N=N1", + "CC(=O)CCCCCCCCNC(C)=O", + "CCOP(=O)(CC(=O)C1CCCCC1)OCC", + "O=S(=O)(N1CCCCCC1)N1CCCC1CCO", + "CCC1CN(S(=O)(=O)C(C)C)CCC1NC(C)=O", + "CON(C)C(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C", + "N[C@@H](CCCCNCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O", + "CC(C(=O)O)N1CCN(S(=O)(=O)N2CCN(C)CC2)CC1", + "CCC(C)C(N)C(=O)NCCN1CCOCC1", + "CC[C@H](C)[C@H](N)C(=O)NCCN1CCOCC1", + "CCC(C)(C)CNC(=O)N1CCS(=O)(=NS(C)(=O)=O)CC1", + "NCCCC[C@H](NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)O", + "CCCCOP(=O)(OCCCC)OCCCC", + "Brc1cncc(-c2nn3c(-c4ccco4)nnc3s2)c1", + "Brc1cncc(-c2nnc3sc(-c4cccs4)nn23)c1", + "O=C(Nc1nc2c(Cl)ccc(Cl)c2s1)c1ccco1", + "O=C(Nc1nccs1)c1sc2cc(Cl)ccc2c1Cl", + "O=C(O)c1cnn(-c2nc3cc(OC(F)(F)F)c(Cl)cc3[nH]2)c1", + "FC(F)(F)c1nnc2sc(-c3c[nH]c4ccccc34)nn12", + "COc1ccc2nc(-n3ncc(Cl)c(Cl)c3=O)sc2c1", + "CSc1nc(-c2ccc(Cl)cc2Cl)[nH]c(=O)c1C#N", + "Cc1cc2nc(-c3ccc(Cl)s3)cc(C(F)(F)F)n2n1", + "O=S(=O)(c1ccccc1)n1c(I)cc2c(Cl)ncnc21", + "O=C(CSc1nnc(-c2ccco2)o1)c1ccc(Cl)s1", + "Ic1ccc(-c2nc3ncccc3o2)cc1", + "O=C(O)c1cc2cc3ccccc3nc2s1", + "Brc1ccc(SCc2noc(-c3ccco3)n2)nc1", + "O=C(Nc1ccc2[nH]c(=O)[nH]c2c1)c1ccc(Br)o1", + "COc1ccc2[nH]c(=O)c3sccc3c2c1Br", + "Nc1nnnn1/N=C/c1ccc(-c2ccc(F)c(Cl)c2)o1", + "O=C(Nc1ccncc1)c1cc([N+](=O)[O-])ccc1Cl", + "O=C(O)c1cc(-c2ccccn2)ccc1Cl", + "O=C(O)c1ccc(-c2ccc(Cl)cc2)[nH]c1=O", + "O=C(O)c1ccc(=O)n(-c2cccc(Cl)c2)c1", + "O=C(O)c1ccc(Cl)c(NC(=O)c2cccs2)c1", + "Cn1nnnc1Sc1ccnc2cc(C(F)(F)F)ccc12", + "O=C(O)Cc1csc(-c2cccc(C(F)(F)F)c2)n1", + "CCOC(=O)c1c[nH]c2c(F)c(F)c(F)cc2c1=O", + "O=C(O)c1ccncc1Nc1ccc(I)cc1F", + "O=C(O)c1ccc(-c2ccncc2)c(F)c1", + "O=C(O)c1ccc(=O)n(-c2ccc(F)cc2)c1", + "O=C(O)c1ccc(=O)n(-c2ccccc2F)c1", + "O=C(O)c1ccc(Oc2ccccc2F)nc1", + "O=C(O)c1ccnc(Oc2ccccc2F)c1", + "O=C(O)c1ccc(=O)n(-c2cccc(F)c2)c1", + "O=C(O)c1cnc(C=Cc2ccc(O)c(F)c2)s1", + "c1cnc2c(c1)ccc1cccnc12", + "O=Cc1nccc2c1[nH]c1ccccc12", + "Nc1cc2nc3ccccc3oc-2cc1=O", + "COc1c2ccoc2cc2oc(=O)ccc12", + "COc1c2occc2cc2ccc(=O)oc12", + "CSc1nc2ccc(NS(=O)(=O)c3ccc(Br)s3)cc2s1", + "O=C1CSC(c2cccc(Br)c2)N1c1nccs1", + "Brc1cccc(-c2noc(Cn3ccnc3)n2)c1", + "O=C(NNC(=O)c1cncc(Br)c1)c1cccnc1", + "Cc1nnc(SCC(=O)Nc2nc3ccc(Br)cc3s2)s1", + "Brc1ccc(-c2nn3c(C4CC4)nnc3s2)cc1", + "Clc1ccc(Cl)c(-c2ccc(CNc3nn[nH]n3)o2)c1", + "Nc1ncnc2nc(SCc3ccc(Cl)cc3Cl)[nH]c12", + "O=C(CCl)N=c1sccn1Cc1ccc(Cl)cc1Cl", + "Cn1nnc2c(SCc3c(F)cccc3Cl)ncnc21", + "O=C(Nc1cccc(Cl)c1)c1ccccn1", + "COc1ccc([N+](=O)[O-])c(S(=O)(=O)c2ccc(Cl)cc2)n1", + "Cc1nn(-c2cccc(F)c2)c(C(F)F)c1C(=O)O", + "O=C(O)c1cn(Cc2ccccn2)cc1C(F)(F)F", + "Cc1nn(-c2ccccc2)c(C(F)(F)F)c1C(=O)O", + "Cn1ccc(NC(=O)c2ccc(C(F)(F)F)cc2[N+](=O)[O-])n1", + "COCc1nn2c(-c3ccc(C(F)(F)F)cc3)nnc2s1", + "Cc1cccc(OCc2nn3c(C(F)(F)F)nnc3s2)c1", + "Cn1cc(NC(=O)c2ccc3nncn3c2)c(C(F)(F)F)n1", + "COc1ccc(-n2nnnc2-c2cn[nH]c2C(F)(F)F)cc1", + "FC(F)(F)c1ccnc(NCc2cn(-c3cccs3)nn2)n1", + "Fc1ccc2ncnc(N[C@@H]3C[C@H]3C(F)(F)F)c2c1", + "O=C(Nc1ccc(S(=O)(=O)F)cc1)c1ccncc1", + "O=C(Nc1cccnc1)c1cccc(I)c1", + "CC(=O)Oc1cc(O)c(I)c2oc(C)cc(=O)c12", + "Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1", + "Cc1cc(C(=O)O)nn1-c1cccc(C#N)c1", + "Cn1c(-c2nc(-c3ccsc3)no2)cccc1=O", + "O=C([O-])C[n+]1c(-c2cscn2)[nH]c2ccccc21", + "Cn1c(C(=O)O)cc2c(=O)n3ccccc3nc21", + "O=C(Cn1ncc2ccccc2c1=O)Nc1nncs1", + "NC(=O)c1ccc(=O)n(Cc2cc(=O)n3ccsc3n2)n1", + "O=C(O)c1ccncc1-c1ccccc1", + "COc1c2ccccc2nc2occc12", + "O=C(O)c1ccncc1Oc1ccccc1", + "O=C(O)c1ccc(-c2ccccc2)[nH]c1=O", + "O=C(O)c1ccccc1Oc1ccccn1", + "O=C(O)c1ncccc1Oc1ccccc1", + "COc1c2ccoc2nc2c(O)cccc12", + "O=C(O)c1cnc(-c2ccc3c(c2)CCO3)s1", + "O=C(O)c1ccc(NC(=O)c2cccs2)cc1", + "O=C(O)c1cccc(NC(=O)c2cccs2)c1", + "Clc1cc(Br)ccc1-c1ccc(CNc2ncn[nH]2)o1", + "Cc1cc2nn(-c3ccc(F)cc3)nc2c(Br)c1N", + "N#Cc1ccc(NCc2cccc(Br)c2)cn1", + "O=C(N/N=C/c1cccc(Br)c1)c1ccccn1", + "O=C(N/N=C/c1ccncc1)c1ccccc1Br", + "O=C(NCc1[nH]nc2ccccc12)c1ccc(Br)o1", + "O=C(NC(=S)Nc1ccccn1)c1ccccc1Br", + "Cc1cc(C)n(/N=C/c2ccc(Br)s2)c(=O)c1C#N", + "Brc1ccc2ncnc(NCc3ncccn3)c2c1", + "O=C(CSCc1cc(=O)[nH]c(=O)[nH]1)c1ccc(Cl)cc1Cl", + "O=C(CS(=O)(=O)c1ccc(Cl)cc1)Nc1ccc(Cl)cn1", + "Oc1c(Cl)cc(Cl)cc1CNc1ccc2n[nH]nc2c1", + "Clc1ccc(Cl)c(-c2ccc(CNn3cnnc3)o2)c1", + "CCOC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(N)c1C#N", + "Cc1cc(C(=O)Nc2nc3c(Cl)c(Cl)ccc3s2)nn1C", + "Cc1cc(SCc2ccc(Cl)cc2Cl)n2ncnc2n1", + "O=C(NCc1nn[nH]n1)c1cc(COc2c(Cl)cccc2Cl)on1", + "CNC(=O)c1ccc(-c2cc(Cl)cc(Cl)c2Cl)c(N)n1", + "O=C(COc1c(Cl)cc(Cl)cc1Cl)N/N=C/c1ccc[nH]1", + "CN1C(C(=O)Nc2ccccn2)=C(O)c2sc(Cl)cc2S1(=O)=O", + "Cc1nc(CSc2nnc(-c3ccc(Cl)cc3)o2)cs1", + "NC(=O)c1sc2nsc(SCc3ccc(Cl)cc3)c2c1N", + "Cn1nccc1C(=O)Nc1nnc(-c2ccccc2Cl)o1", + "Cn1nnc2c(=O)n(CC(=O)c3ccc(Cl)cc3)cnc21", + "Cn1nnc2c(SCC(=O)c3ccc(Cl)cc3)ncnc21", + "O=C(CSc1ncnc2nc[nH]c12)Nc1ccccc1Cl", + "Nc1ccc(Sc2nnnn2-c2ccccc2)c(Cl)c1", + "O=C(O)c1ccc(=O)n(Cc2ccccc2Cl)c1", + "O=C(O)c1c[nH]cc1-c1cc(Cl)c2c(c1)OCCO2", + "Cc1ccoc1C(=O)Nc1cc(Cl)cc(C(=O)O)c1", + "O=C(O)c1nn(-c2ccc(F)c(F)c2)c2c1CCC2", + "O=C(O)c1nn(-c2cccc(F)c2F)c2c1CCC2", + "Nc1ccc(NC(=O)c2ccc(C(F)(F)F)cc2)nc1", + "FC(F)(F)c1cccc(CNc2ncnc3[nH]ncc23)c1", + "Cn1nnc2c(=O)n(Cc3ccc(C(F)(F)F)cc3)cnc21", + "Fc1cncnc1N1CC(Oc2ccnc(C(F)(F)F)c2)C1", + "Cc1nc(NCc2c(F)cccc2F)cc(C(F)(F)F)n1", + "N#Cc1ccc([C@H]2CCc3cncn32)c(F)c1", + "CC1=NN(c2nc(-c3ccc(I)cc3)cs2)C(=O)C1", + "Nc1c2ccccc2nc2ccccc12", + "COc1cncc(C#Cc2ccccn2)c1", + "O=C(/C=C/c1cccnc1)c1ccncc1", + "COC(=O)c1nccc2c1[nH]c1ccccc12", + "O=S(=O)(c1ccccc1)n1ccc2ncccc21", + "O=S(=O)(O)c1ccc2nc(-c3ccccc3)[nH]c2c1", + "O=[N+]([O-])c1ccc(CSc2n[nH]c(-c3ccco3)n2)cc1", + "CSCc1nnc2sc(-c3cc4ccccc4o3)nn12", + "c1ccc2[nH]c(SCc3cn4ccsc4n3)nc2c1", + "Cc1nnsc1-c1nn2c(Cc3ccccc3)nnc2s1", + "Cn1c(Sc2ncc(C#N)c(N)n2)nnc1-c1ccncc1", + "COc1c2ccoc2cc2oc(C)cc(=O)c12", + "O=C(NCCc1cccc(Cl)c1)c1ccc(Br)o1", + "Cc1cc(C)nc(C(=O)Nc2ccc(Br)cc2F)n1", + "O=C(NCCc1ccc(F)cc1)c1ccc(Br)o1", + "O=C(COc1cccc(Br)c1)N/N=C/c1cccs1", + "CN(C(=S)NC(=O)c1ccc(Br)o1)c1ccccc1", + "O=C(Nc1nc2c(s1)COCC2)c1ccccc1Br", + "O=C1CCC(N2Cc3c(Br)cccc3C2=O)C(=O)N1", + "O=C(O)CCC(=O)Nc1ccc(Br)c2cccnc12", + "COc1cccc(CNC(=O)c2c(Cl)cncc2Cl)n1", + "O=C(Nc1ccc(Cl)cc1Cl)c1cc2n(n1)CCCO2", + "Cc1ccsc1C(=O)NNC(=O)Nc1ccc(Cl)c(Cl)c1", + "CN(C)c1ncnc2c1cnn2-c1ccc(Cl)c(Cl)c1", + "FC(F)(F)c1ccnc(N2CC(Nc3ncc(Cl)cn3)C2)c1", + "O=C(Cc1cccc(Cl)c1)Nc1c[nH]ccc1=O", + "Cc1c(Cl)cccc1Nc1ncccc1C(=O)O", + "COc1cc(NC(=O)c2ccccn2)ccc1Cl", + "CSc1ncc(CC(=O)O)c(Sc2ccc(Cl)cc2)n1", + "Cc1ccc(Cl)c2sc(NC(=O)C3=COCCO3)nc12", + "COC(=O)c1sccc1NC(=O)COc1cncc(Cl)c1", + "COc1ccc(Cl)c2sc(NC(=O)c3ccnn3C)nc12", + "COc1ccc(Cl)c2sc(NCc3ncccn3)nc12", + "CCn1nccc1C(=O)Nc1nc2c(Cl)cccc2s1", + "CCc1nc2c(NC(=O)c3ccc(Cl)s3)cccn2n1", + "C[C@H](Sc1nc(Cl)c2sc(N)nc2n1)c1ccccc1", + "CSc1nc(N)nc(SCc2ccccc2Cl)c1C#N", + "Cc1ncc(CNC(=O)c2ccc(-n3cnnn3)cc2Cl)s1", + "O=C(CC(c1ccsc1)n1cnnn1)Nc1ccc(Cl)cn1", + "CC(C)(C(=O)O)c1csc(-c2cc(F)ccc2F)n1", + "CC(C)(C(=O)O)c1csc(-c2c(F)cccc2F)n1", + "CN(C(C(=O)O)c1c(F)cccc1F)S(=O)(=O)c1ccsc1", + "CC1CC1c1nc(-c2ccccc2OC(F)(F)F)no1", + "CCc1ncncc1C(=O)Nc1cc(C(F)(F)F)c[nH]c1=O", + "NC(=O)CC(Nc1nc(C(F)(F)F)nc2ccccc12)C(=O)O", + "CC(C(=O)Nc1ncccc1O)n1nc(C(F)(F)F)ccc1=O", + "O=C(Nc1nc2c(s1)CCCC2)c1nccc(C(F)(F)F)n1", + "O=C(Nc1nnc2n1CCCS2)c1cccc(C(F)(F)F)c1", + "Cc1ccc(C2=Nn3c(nnc3C(F)(F)F)SC2)c(C)c1", + "CCCc1nn2c(-c3cccc(C(F)(F)F)c3)nnc2s1", + "O=C(Cn1ccnc1)NCc1nnc2cc(C(F)(F)F)ccn12", + "O=C(CCCn1cnnn1)Nc1nc2ccc(OC(F)(F)F)cc2s1", + "OC(CNc1ncc(F)cn1)c1ccc(C(F)(F)F)cc1", + "Fc1ccc(OCCNc2cc(C(F)(F)F)ncn2)cc1", + "Fc1ccc(OCCNc2nccc(C(F)(F)F)n2)cc1", + "Cc1nc(Nc2ccc(OC(F)F)cc2)cc(C(F)F)n1", + "Fc1cncnc1NC1CN(c2cc(C(F)(F)F)ccn2)C1", + "N#CCC(=O)N(C(=O)Nc1ccc(I)cc1F)C1CC1", + "O=C(O)c1nn(-c2cccc(F)c2)c2c1CCC2", + "O=C(O)c1nn(-c2ccccc2F)c2c1CCC2", + "Cc1nnc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cn12", + "O=C1CNC(=O)N1C1CN(c2nc3c(F)cccc3s2)C1", + "Cc1cc(S(=O)(=O)Nc2cccn3cnnc23)ccc1F", + "Cn1cc(C(=O)Nc2n[nH]c(-c3ccccc3F)n2)cn1", + "Cc1cc(NC(=O)CSc2nnnn2-c2ccccc2F)no1", + "Cc1cccnc1NC(=O)c1ccccc1I", + "Cc1occc1C(=O)NNC(=O)c1ccccc1I", + "Nc1ccccc1-c1nc2ccccc2[nH]1", + "Nc1ccc2cc3ccc(N)cc3nc2c1", + "COc1ccc2c(c1)/C(=C/c1cnc[nH]1)C(=O)N2", + "COc1ccc(-c2csc(N3C(=O)CNC3=S)n2)cc1", + "CCOC(=O)NC(=O)c1ccsc1NC(=O)c1ccc([N+](=O)[O-])s1", + "O/N=C(/Cc1nc2ccccc2[nH]1)c1cccs1", + "c1ccc(Nc2nc(Cc3ccsc3)cs2)nc1", + "Cc1csc(-c2csc(Nc3cccnc3)n2)c1", + "COc1ccc(C(=O)Nc2nc3ncccn3n2)cc1", + "Cn1nc(-c2ccccc2)nc2c(=O)n(C)c(=O)nc1-2", + "Nc1ncc(S(=O)(=O)Nc2cccc3cccnc23)cn1", + "NC(=O)CSc1nc2[nH]ncc2c(=O)n1-c1ccccc1", + "Cc1cc(=O)nc(SCC(=O)Nc2cccc3nsnc23)[nH]1", + "O=C(CSc1ncn(-c2ccccc2)n1)Nc1nccs1", + "Nc1nccnc1C(=O)Nc1ccccc1-c1ncn[nH]1", + "O=C(O)C1(c2nccc3ccccc23)CC1", + "O=C(O)c1nc2ccccc2cc1C1CC1", + "Cc1c(C(=O)O)cccc1-c1ccccn1", + "O=C(Nc1ccccc1)c1ccccc1O", + "O=C(O)c1sc(C2CC2)nc1-c1ccccc1", + "Cc1[nH]c(=O)c(C(=O)O)cc1-c1ccccc1", + "O=C(O)c1c(-c2ccccc2)noc1C1CC1", + "Cc1cccc(-c2ccc(C(=O)O)c(=O)[nH]2)c1", + "COc1ccc(-c2cncc(C(=O)O)c2)cc1", + "COc1ccc(C(=O)O)cc1-c1ccccn1", + "Cc1cccnc1Oc1ccc(C(=O)O)cc1", + "O=C(O)c1nc(-c2ccccc2)oc1C1CC1", + "O=C(Nc1ccc(O)cc1)c1ccccc1O", + "COc1ccc2nc3occc3c(OC)c2c1", + "COc1ccc2c(OC)c3ccoc3nc2c1", + "CCn1cc(C(=O)O)c(=O)c2cc3c(cc21)OCO3", + "O=C(c1ccc(Br)cc1)N1CCc2nc[nH]c2C1", + "O=C1c2c(Br)c3ncccc3n2CCN1C1CC1", + "Cc1cc(C)nc(NC(=O)c2ccccc2Br)n1", + "O=C(COc1ccc(Br)cc1)N/N=C/c1ccc[nH]1", + "COc1ncc(C(=O)NCc2cccc(Br)c2)cn1", + "O=C1OC(CSc2nc3ncc(Br)cc3[nH]2)CC12CC2", + "O=S(=O)(NCCc1c[nH]c2ncccc12)c1ccc(Br)s1", + "O=C(NCCNC(=O)c1ccc(Br)o1)c1cccnc1", + "O=C(NCc1nccs1)c1cc(Br)cnc1C1CC1", + "CC/C(=N\\NC(=O)c1cccnc1)c1ccc(Br)s1", + "CCn1cnc2c(Nc3cccc(Br)c3)ncnc21", + "N#Cc1cc(N2CC(Cn3cc(Br)cn3)C2)ccn1", + "Cc1nnc2ccc(NCc3ccc(Br)cc3)nn12", + "Cn1ncc2c(NCc3cccc(Br)c3)ncnc21", + "Cc1nnc2c(NCc3cccc(Br)c3)nccn12", + "N#Cc1ccc(N2CC(Cn3cc(Br)cn3)C2)nc1", + "CC(NC(=O)c1cccs1)c1ccc(Br)cc1", + "O=C(NCCc1cccs1)c1ccccc1Br", + "O=C(c1cc(Br)cs1)N(Cc1ccsc1)C1CC1", + "Nc1nc(NC2CC2)cc(-c2cccc(Cl)c2Cl)n1", + "FC(F)(F)C1CCN(c2nc3ccc(Cl)cc3o2)CC1", + "FC(F)(F)c1ccc(N2CC(Cn3cc(Cl)cn3)C2)nc1", + "CC(C)COC(=O)Nc1nnc(Sc2ncc(C(F)(F)F)cc2Cl)s1", + "COc1ccc(Cl)cc1S(=O)(=O)Nc1cncc(C(N)=O)c1", + "CC(=O)CSc1nnc2n1N=CN(c1cccc(Cl)c1)C2", + "Clc1cnn(CC2CN(c3ncnc4ccsc34)C2)c1", + "O=C(O)c1ccc(NC(=O)C2CC=CC2)cc1Cl", + "CCOC(=O)COc1ccc(Cl)c2cccnc12", + "COC(=O)[C@@H](O)c1c(C)nc2ccccc2c1Cl", + "CC1c2ccccc2CCN1c1ssc(=O)c1Cl", + "Cc1nn(-c2ccc(F)cc2F)c(C)c1CC(=O)O", + "Cc1nc(C)c(S(=O)(=O)N2CCc3c(F)cc(F)cc32)s1", + "O=C(Nc1cnn(-c2ncccc2F)c1)C1(F)CCC1", + "Cc1nnc(N2CC(NC(=O)c3c(F)cccc3F)C2)s1", + "OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F", + "O=C(Cc1c[nH]c2ncccc12)N1CC(C(F)(F)F)C1", + "Cn1ccnc1SCC(=O)Nc1ccccc1C(F)(F)F", + "NC(=O)C1CCCN1c1nc2c(C(F)(F)F)cccc2s1", + "Cc1cc(C(F)(F)F)nc(CCNC(=O)c2ccsc2)n1", + "O=C(c1nnn(-c2ccc(OC(F)(F)F)cc2)n1)N1CCCC1", + "Cn1cc(C(=O)N2CC(Oc3ccnc(C(F)(F)F)c3)C2)nn1", + "Cc1nnsc1C(=O)NC1CN(c2cc(C(F)(F)F)ccn2)C1", + "Cc1nnc(N2CC(NC(=O)c3ccc(C(F)(F)F)nc3)C2)s1", + "Cc1cccc(-c2cc(C(F)(F)F)nc(NNC(N)=S)n2)c1", + "FC(F)(F)c1nnc2ccc(N3CC(Cn4ccnc4)C3)nn12", + "O=C1CCC[C@H](C(=O)Nc2ccc(F)c(C(F)(F)F)c2)N1", + "Fc1cncnc1N1CCN(c2ccc(C(F)(F)F)nn2)CC1", + "Cc1cc(NC(=O)Cn2cccnc2=O)ccc1F", + "O=C(NCc1noc(-c2ccc(F)cc2)n1)C1CC1", + "CSc1nnc(C)c(=O)n1COC(=O)c1cccc(F)c1", + "CCc1cc(Nc2ccc(F)cc2)n2ncnc2n1", + "CNc1ncnc2c1ncn2Cc1ccccc1F", + "Cc1nc(C2CN(c3nc4cccc(F)c4s3)C2)n[nH]1", + "Fc1ccc2nc(N3CCN(c4cnsn4)CC3)sc2c1", + "CC(C)(C(=O)O)c1csc(-c2ccccc2F)n1", + "Cc1c(C(=O)N[C@@H](C)C(=O)O)sc2ccc(F)cc12", + "Cc1cc(C(=O)NNC(=S)NC(=O)c2ccccc2I)n[nH]1", + "Cc1cc(NC(=O)c2ccco2)c(C)cc1I", + "COc1ccc2c(c1)[nH]c1c(C)nccc12", + "O=C(O)[C@@H]1C[C@H]1c1cnn(-c2ccccc2)c1", + "O=C(O)c1nn(-c2ccccc2)c2c1CCC2", + "O=C(O)c1cnn(-c2ccccc2)c1C1CC1", + "O=C(O)c1cc(C2CC2)nn1-c1ccccc1", + "O=C(O)c1ccccc1-n1ccc(C2CC2)n1", + "O=C(O)/C=C/c1ccc(Cn2ccnc2)cc1", + "NC(=O)c1c[nH]c(Cc2ccccc2)cc1=O", + "O=C(NCC(C(=O)O)c1ccccc1)c1cscn1", + "O=C(NS(=O)(=O)c1cccc2ncccc12)C1CC1", + "CNC(=O)c1sc(-c2cccc(C(=O)O)c2)nc1C", + "Nc1ccc(S(=O)(=O)NC(=O)c2ccccc2)cc1", + "C/C(=N\\NC(=O)Cc1cccs1)c1ccc(C(=O)O)s1", + "COC(=O)c1ccccc1SCC(=O)Nc1nccs1", + "O=C(O)CCNC(=O)c1cc2ccccc2c(=O)[nH]1", + "O=C1CCC(N2Cc3cc(O)ccc3C2=O)C(=O)N1", + "O=C1CCC(N2Cc3ccc(O)cc3C2=O)C(=O)N1", + "NC(CNC(=O)c1cc2ccc(O)cc2oc1=O)C(=O)O", + "COc1cncc(S(=O)(=O)Nc2ccc(C(=O)O)cc2O)c1", + "Cn1c(N)nc2ncc(-c3ccccc3)cc21", + "O=C1CCc2cc(C(=O)Nc3ccn[nH]3)ccc2N1", + "c1ccc2c(-c3noc(C4CCOC4)n3)n[nH]c2c1", + "Cn1ccc(-c2nc3ccccc3n2CC(=O)O)n1", + "N#Cc1ccc(S(=O)(=O)N2CCn3nccc3C2)cc1", + "O=C1CCC(=O)N1Cc1csc(Nc2ccccn2)n1", + "Cc1nc(SCC(=O)Nc2cccc3nsnc23)oc1C", + "O=C1CCc2cc(S(=O)(=O)Nc3cccnn3)ccc2N1", + "COc1ccc(OCc2nn3c(=O)c(C)nnc3s2)cc1", + "Cc1ccc(S(=O)(=O)n2nc(-c3ccco3)nc2N)cc1", + "Cc1cc(C)c(C#N)c(SCC(=O)Nc2nccs2)n1", + "c1cc2nsnc2cc1-c1csc(N2CCOCC2)n1", + "Cc1cc(C)c2c(N)c(C(=O)Nc3nccs3)sc2n1", + "C=C(C)CSc1nnc2c(n1)[nH]c1ccccc12", + "CNc1ccc([N+](=O)[O-])c(Nc2ccc3[nH]ncc3c2)n1", + "Cc1cc(=O)n2ncnc2n1CC(=O)N/N=C/c1cccs1", + "Cn1c(Sc2nnnn2-c2ccccc2)cc(=O)n(C)c1=O", + "COC(=O)c1ccc2nc(NC(=O)CCn3cnnn3)sc2c1", + "CN(Cc1ccncc1)C(=O)c1csc(-c2ncn[nH]2)n1", + "Cc1ccc(-n2nnnc2SCC(=O)Nc2nccs2)cc1", + "Cc1cc(=O)c2c(O)cc(OCC3CS3)cc2o1", + "CC1(O)Cc2oc3cc(O)c(O)cc3c(=O)c2CO1", + "Cc1cc(O)c(Cc2c(O)cc(C)oc2=O)c(=O)o1", + "COc1ccc(C(=O)n2nc(C)cc2C)cc1Br", + "O=C1C=C(NNC(=O)c2ccccc2Br)CCC1", + "Cc1ccc(NS(=O)(=O)Cc2ccc(Br)cc2)nc1", + "Cc1cc(Br)c(S(=O)(=O)Nc2ccncc2)cc1C", + "Cc1nc(SCC(=O)Nc2ccccc2Br)oc1C", + "COC(=O)C1=C(C)NC(=O)NC1c1ccc(Br)cc1", + "CCOC(=O)c1[nH]c2ccc(Br)cc2c1NC(C)=O", + "Cc1ccc(OCCSc2ncccn2)c(Br)c1", + "Brc1ccc(CN2CC(Oc3ccncc3)C2)s1", + "Cc1cc(Br)ccc1OCCSc1ncccn1", + "CCn1nncc1C(=O)N1CCc2cc(Br)ccc21", + "Cn1nc2c(c1NC(=O)c1cncc(Br)c1)CCC2", + "O=C(c1ccncc1)N1CC(Cn2cc(Br)cn2)C1", + "NC(=O)C1CCCN1c1ncc2cc(Br)ccc2n1", + "Cc1c(Br)cccc1C(=O)N1CC(n2nccn2)C1", + "NC(=O)C1CCCN1c1ncnc2ccc(Br)cc12", + "Cc1cc(OC2CN(c3ncc(Br)cn3)C2)ccn1", + "CCn1cc(/C=N/NC(=O)c2ccc(Br)cc2)cn1", + "O=C(Nc1cnc(N2CCCC2)nc1)c1ccc(Br)o1", + "Cc1ccc(=O)n(CCNC(=O)c2cncc(Br)c2)n1", + "Brc1cnn(CC2CN(c3nccn4nccc34)C2)c1", + "OC1(Cc2cn(-c3ccc(Cl)c(Cl)c3)nn2)CCC1", + "Cc1nn(CC(=O)Nc2ccccc2Cl)c(C)c1Cl", + "CC(C)S(=O)(=O)c1ccccc1Nc1nc(Cl)ncc1Cl", + "O=C(c1ccn[nH]1)N1CCN(c2ncc(Cl)cc2Cl)CC1", + "COc1cc(Cl)c(Cl)cc1C(=O)N1C2COCC1C2", + "O=C(O)c1cc(Cl)c(Cl)cc1C(=O)N1CCCCC1", + "COc1c(Cl)cc(Cl)cc1CNCc1cccs1", + "O=C1CCC[C@H](C(=O)Nc2ccc(Cl)cc2OC(F)F)N1", + "O=C1OCCN1C1CCN(c2ncc(C(F)(F)F)cc2Cl)C1", + "Cc1c(Cl)c(C(=O)NNC(=S)Nc2ccc(F)cc2)nn1C", + "O=C(O)C1CCCN(C(=O)c2c(F)cccc2Cl)C1", + "CC1(C(=O)O)CCN(C(=O)c2ccc(Cl)cc2F)C1", + "O=C(NC1(C(=O)O)CCCC1)c1cc(Cl)ccc1F", + "O=C(NC1(C(=O)O)CCCC1)c1cccc(F)c1Cl", + "O=C(O)C1CCN(C(=O)c2cc(Cl)ccc2F)CC1", + "O=C(O)C1CCCN(C(=O)c2cc(Cl)ccc2F)C1", + "NC(=O)[C@H]1CCCc2c1[nH]c1ccc(Cl)cc21", + "O=C(O)C1CCN(c2noc3ccc(Cl)cc23)CC1", + "CC(=O)NC(Cc1c[nH]c2c(Cl)cccc12)C(=O)O", + "COc1ccc(Cl)cc1S(=O)(=O)Nc1ccnc(C)c1", + "COc1cc(S(=O)(=O)Nc2cccc(C)n2)ccc1Cl", + "O=S(=O)(c1cccs1)N1CCC(Oc2ccncc2Cl)C1", + "Cc1cc(OC2CN(S(=O)(=O)c3ccc(Cl)s3)C2)ccn1", + "O=C(CNC(=O)C1CC1)Nc1ccc(Cl)c(C(=O)O)c1", + "Cc1cccc(C(=O)N2CCn3cnnc3C2)c1Cl", + "CCn1cc(NC(=O)c2ccc(Cl)cc2)c(C(N)=O)n1", + "O=C(CSC1=NNC2=NCCCN21)c1ccc(Cl)cc1", + "CSc1nnc2n1CCCN2C(=O)c1ccc(Cl)cc1", + "O=C(CCn1cnc2cc(F)c(F)cc21)NC1CC1", + "CCc1[nH]nc(NC(=O)c2c(F)cccc2F)c1C", + "CCCNc1c(F)cc(C(=O)Nc2nccs2)cc1F", + "Cc1sc2ncnc(NCc3nccn3C(F)F)c2c1C", + "CCc1cc2c(Nc3cnn(C)c3C(F)F)ncnc2s1", + "O=P(O)(O)OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F", + "O=C(NC1(C(=O)O)CCCC1)c1cc(F)ccc1F", + "Cc1ccc(-c2c[nH]cc2C(=O)NC[C@H](O)C(F)(F)F)s1", + "O=C1CCC[C@H](C(=O)Nc2ccc(OC(F)F)c(F)c2)N1", + "O=C(NC1(C(F)(F)F)Oc2ccccc2O1)N1CCCC1", + "O=S(=O)(CCC(F)(F)F)NCc1cncc(-c2ccco2)c1", + "CCSC1=NCCN1C(=O)c1ccc(C(F)(F)F)cc1", + "CC(=O)N1CCN=C1SCc1cccc(C(F)(F)F)c1", + "CCC(=O)NCc1cn(-c2cccc(C(F)(F)F)c2)nn1", + "CCc1ccncc1NC(=O)c1ccn(CC(F)(F)F)n1", + "Cc1cc(C(=O)N[C@H](C)c2ccc(C(F)(F)F)nc2)n[nH]1", + "Nc1ccn2ncc(C(=O)N3CCOC(C(F)(F)F)C3)c2c1", + "Cc1cc(NC(=O)Cn2nc(C(F)(F)F)cc2C2CC2)no1", + "O=C(Cn1nc(C(F)(F)F)c2c1CCOC2)NCc1nccs1", + "O=S(=O)(Nc1cnc(CC2CC2)nc1)c1c[nH]c(C(F)(F)F)c1", + "CN(C)c1ncc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)cn1", + "CCOC(=O)c1cnn(-c2nc(OC)cc(OC)n2)c1C(F)(F)F", + "O=C(NC1CCCSC1)c1nc(C(F)(F)F)n2ccncc12", + "Cn1cc(CCNc2nccn3nc(C(F)(F)F)cc23)cn1", + "Cc1noc(C)c1CN(C)c1cc(C(F)(F)F)nc2ncnn12", + "Cc1cccc(NC(=O)NC(C)c2nc(C(F)(F)F)n[nH]2)c1F", + "FC(F)(F)c1cc([C@@H]2CCCCN2)cc(C(F)(F)F)c1", + "Cc1nn(-c2ccc(F)cc2)c(C)c1CC(=O)O", + "CC(C)c1c(C(=O)O)cnn1-c1ccc(F)cc1", + "Cc1nn(-c2ccccc2F)c(C)c1CC(=O)O", + "O=S(=O)(Nc1nc2c(s1)CCCC2)c1ccc(F)cc1", + "O=C(NCc1ncn[nH]1)[C@@H]1C[C@H]1c1ccc(F)cc1", + "Cc1cc(NC(=O)CNc2ccc(F)c(C(N)=O)c2)no1", + "CCc1ncnc(NCc2cn(-c3cccs3)nn2)c1F", + "Fc1cnc(N2CCN(c3ncnc4nc[nH]c34)CC2)nc1", + "c1cnc2cc3c(cc2n1)C1CNCC3C1", + "O=C(O)C1CCCN1c1ncnc2ccccc12", + "Cc1ccc(-n2nnc(C(=O)O)c2C2CC2)cc1", + "O=C(O)C1CCc2nnc(-c3ccccc3)n2C1", + "O=C(O)[C@H](Cc1ccccc1)Nc1ncccn1", + "COc1cc(-c2ccccn2)nc(/C=N/O)c1SC", + "O=c1[nH]c2ccccc2c(=O)n1CCSC1=NCCS1", + "COc1ccc(NC(=S)NNC(=O)c2cccs2)cc1", + "Cc1nnc(-c2cccc(C(=O)N3CC(O)C3)c2)o1", + "O=C(O)CCNC(=O)c1cccc(-n2ccnc2)c1", + "Cc1ccc(NC(=O)c2cc(C(=O)O)nn2C)cc1", + "Cc1ccc2oc(NC3CCC(=O)NC3=O)nc2c1", + "Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O", + "CC(=O)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O", + "Nc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2", + "Cc1nsc2ncc(C(=O)N3CCC(C(=O)O)C3)cc12", + "CS(=O)(=O)NC(=O)CSc1ccncc1-c1cccnc1", + "CCOC(=O)c1cnc(SCC(=O)c2cccs2)nc1N", + "Cc1sc(NC(=S)NC(=O)c2ccco2)c(C(N)=O)c1C", + "O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)C1CC1", + "Cc1ncc(C(=O)N2CCc3occc3C2C(=O)O)[nH]1", + "Cc1ncc([N+](=O)[O-])n1CCOC(=O)c1ccccc1", + "CC(NC(=O)CC(=O)O)c1nc(=O)c2ccccc2[nH]1", + "O=C(O)CCC(Nc1ncnc2ccccc12)C(=O)O", + "COc1coc(C(=O)Nc2nnc(C3CCC3)s2)cc1=O", + "CC(=O)N1CC2CC(C1)c1cc([N+](=O)[O-])c([N+](=O)[O-])cc12", + "CN1C(=O)CCc2cc(-c3csc(N)n3)ccc21", + "O=C(c1ccc(-c2csnn2)cc1)N1CCCC1", + "CCCc1nc2c(N)nc3ccccc3c2s1", + "OCc1cn(Cc2ccc(-n3cccn3)cc2)nn1", + "CCn1ncc(-c2ccnc3cc(C(=O)O)nn23)c1C", + "CCCOc1ccccc1-c1nc2[nH][nH]nc-2c(=O)n1", + "CCn1c(SCC(=O)Nc2nccs2)nnc1-c1ccco1", + "Cc1nnc(NC(=O)c2ccc(C(=O)O)nc2)n1C1CC1", + "Cc1noc(NC(=O)Cn2cnc3sc(C)c(C)c3c2=O)n1", + "Cc1ccc(S(=O)(=O)Nc2nc3nc(C)cc(=O)n3[nH]2)cc1", + "Cc1noc(CNC(=O)c2c(-n3cnnn3)sc3c2CCC3)n1", + "Cc1nnc(SCc2nc(N)nc(Nc3ccccc3)n2)s1", + "N[C@@H](Cc1ccc2ccccc2c1)C(=O)O", + "CCc1c(C)nc2ccccc2c1C(=O)O", + "N[C@@H](Cc1cccc2ccccc12)C(=O)O", + "CC(C)n1cc(C(=O)O)c2ccccc2c1=O", + "O=C(O)C1(C(=O)N2Cc3ccccc3C2)CC1", + "O=C(c1ccccc1)N1CC2CC1(C(=O)O)C2", + "CC(C)c1oc(-c2ccccc2)nc1C(=O)O", + "Cc1ccc(S(=O)(=O)NC(=O)c2ccco2)cc1C", + "C#CC1CCN(S(=O)(=O)c2ccc(C)cc2)C(=O)O1", + "CCn1cc(C(=O)Nc2ccc(Br)c(C)c2)cn1", + "COc1cccc(CCNc2ncc(Br)cn2)c1", + "CCn1nccc1C(=O)Nc1ccc(Br)c(C)c1", + "O=C(NCCCn1ccnc1)c1cccc(Br)c1", + "OC(CNc1ncc(Br)cn1)Cc1ccccc1", + "Brc1ccc2nc(NCC3CCCO3)ncc2c1", + "Cc1c(CNC(=O)c2cccc(Br)c2)cnn1C", + "O=C(NCCCn1ccnc1)c1ccccc1Br", + "CC1(C)CCC(c2nc(-c3ccc(Br)cn3)no2)O1", + "Cc1cc(Br)c2nc(N3CCOCC3)cc(=O)n2c1", + "O=C(O)c1cc(Br)cc(NCCCn2ccnc2)c1", + "O=C(O)c1cc(Br)cc(NCCCn2cccn2)c1", + "CCOc1nc(C(=O)N(CC)c2ccc(Br)cn2)co1", + "Cc1cc(COCC(=O)N(C)c2ccc(Br)cn2)no1", + "O=C(NCC1COCCO1)c1cnn2cccc(Br)c12", + "CC(C)(C)c1nsc(NC(=O)c2ccccc2Br)n1", + "Cc1cnn(CC2CN(C(=O)c3cc(Br)cs3)C2)c1", + "CC(C)CC(=O)Nc1nc(-c2ccc(Br)cc2)ns1", + "CCC1SC(N/N=C(\\C)c2ccc(Br)cc2)=NC1=O", + "N#Cc1cc(Br)cnc1N1CC(N2CCNC(=O)C2)C1", + "O=c1cc(C2CC2)ncn1CCNc1ncc(Br)cn1", + "O=C(Cn1nnc(-c2ccc(Br)cc2)n1)N1CCCC1", + "Cc1cc(N2CC(Cn3cc(Br)cn3)C2)n2ncnc2n1", + "Cn1ncc2c(N3CC(Cn4cc(Br)cn4)C3)ncnc21", + "O=C1c2cc(Br)ccc2CC12CCNCC2", + "CN(C)Cc1ccccc1Sc1ccc(Br)s1", + "CC1(CC(=O)N/N=C/c2c(Cl)cccc2Cl)OCCO1", + "CC(NC(=O)Cn1cc(CO)nn1)c1ccc(Cl)cc1Cl", + "CCn1c(SCC(=O)NC)nnc1-c1ccc(Cl)cc1Cl", + "Cc1ncc([N+](=O)[O-])n1CCOC(=O)NC(Nc1ncccn1)C(Cl)(Cl)Cl", + "Fc1cccc(Cl)c1CN1CCN(c2cnsn2)CC1", + "O=C1N=C(N2CCOCC2)CN1c1ccc(Cl)cc1", + "O=C(Nc1cnn(CC2CCCO2)c1)c1ccc(Cl)s1", + "CN(C1CN(c2ccccn2)C1)S(=O)(=O)c1ccc(Cl)s1", + "COc1ncc(NS(=O)(=O)Cc2cccc(Cl)c2)c(OC)n1", + "Cc1nnc(N2CC(NC(=O)Nc3cccc(Cl)c3)C2)s1", + "NC(=NCc1ccccc1)NC(=O)c1nc(Cl)c(N)nc1N", + "CC(C)(O)CNC(=O)c1ccc(Cl)c2occc12", + "O=C(O)C1CCCN(C(=O)c2ccc(Cl)cc2)C1", + "O=C(O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1", + "CN1C(=O)CCC(C(=O)O)C1c1cccc(Cl)c1", + "COC(=O)c1c(F)ccc(NC(=O)N2CCCC2)c1F", + "CSc1cccc2sc(N3CCC(F)(F)CC3)nc12", + "Cc1noc(-c2cccnc2NC2CCC(F)(F)C2)n1", + "O=S(=O)(NC[C@H]1CC[C@@H](c2ncn[nH]2)O1)c1ccc(F)cc1F", + "O=C(c1ccsc1C(F)F)N1CCCC(n2cncn2)C1", + "C[C@@H](C(N)=S)[C@](O)(Cn1cncn1)c1cc(F)ccc1F", + "Fc1ccc(NC(=S)NCCCn2ccnc2)c(F)c1", + "FC(F)(F)c1nc2ccccc2n1C1CCNCC1", + "NC(=O)NC1CCN(C(=O)c2ccccc2[S+]([O-])C(F)(F)F)C1", + "Cc1nc(N)sc1-c1ccnc(C(C)(C)C(F)(F)F)c1", + "Cc1csc2c(N3CCC(C(F)(F)F)CC3)ncnc12", + "FC(F)(F)CN1CCN(c2nsc3ccccc23)CC1", + "FC(F)(F)c1ccc(N2CCN(Cc3nnco3)CC2)nc1", + "Cc1nnc(C2CCCN(c3nccc(C(F)(F)F)n3)C2)o1", + "Cc1nc(C(=O)NCCn2ccnc2C)cc(C(F)(F)F)n1", + "FC(F)(F)c1cccc(OC2CN(CCn3ccnn3)C2)n1", + "FC(F)(F)c1cc(OC2CN(CCn3nccn3)C2)ccn1", + "O=C(NCc1nnc2cc(C(F)(F)F)ccn12)N1CCOCC1", + "Cc1nnc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)s1", + "Cc1nsc(N2CCC(Oc3nccc(C(F)(F)F)n3)CC2)n1", + "Cc1nsc(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)n1", + "Cn1cc(C(=O)N2CCN(c3ccc(C(F)(F)F)nn3)CC2)nn1", + "CCOC(=O)C(NC(C)=O)(c1ccccc1)C(F)(F)F", + "O=C(O)c1ccc(CN2CCOCC2)c(C(F)(F)F)c1", + "O=S(=O)(Nc1ccc(F)cc1)c1cn2c(n1)CCCC2", + "COc1cccc2c(C(=O)N3CC(F)(CO)C3)cnn12", + "CN(C)C(=O)Cn1c(Cc2ccc(F)cc2)noc1=O", + "Cc1cc(S(=O)(=O)NCCn2ncccc2=O)ccc1F", + "CCOc1ncc(NS(=O)(=O)Cc2ccccc2F)cn1", + "O=C(NCC(=O)N1CCCC1)c1cc(F)cc2n[nH]nc12", + "CNC(=O)NC(=O)CSc1nnc(CNc2ccc(F)cc2)o1", + "CN(Cc1ccc(F)cc1)C(=O)C1(C(=O)O)CC1", + "O=C(O)C1CCCN(C(=O)c2ccccc2F)C1", + "Cc1cc(F)cc(C(=O)NC2(C(=O)O)CCC2)c1", + "O=C(O)C1CCCN(C(=O)c2ccc(F)cc2)C1", + "O=C(O)C1CCN(C(=O)c2ccc(F)cc2)CC1", + "COc1cc(C(=O)N2CCC(C(=O)O)C2)ccc1F", + "O=C(O)[C@@H]1C[C@H](F)CN1C(=O)OCc1ccccc1", + "Nc1c2c(nc3ccccc13)CCCC2", + "NC(Cc1ccccn1)c1ccccc1", + "N[C@@H](Cc1ccccn1)c1ccccc1", + "COc1ccc2c3c([nH]c2c1)C(C)=NCC3", + "CCc1c(C(=O)O)cnn1-c1cccc(C)c1", + "Cc1cc(C)n(Cc2cccc(C(=O)O)c2)n1", + "Cc1cc(C(=O)O)c(C)n1Cc1ccncc1", + "Cc1nn(-c2ccccc2)c(C)c1CC(=O)O", + "CC(C)c1nn(-c2ccccc2)cc1C(=O)O", + "CC(C)c1c(C(=O)O)cnn1-c1ccccc1", + "CCc1c(C(=O)O)cnn1-c1ccc(C)cc1", + "Cc1cc(C(=O)O)c(C)n1Cc1ccccn1", + "CC(C)n1ncc(C(=O)O)c1-c1ccccc1", + "CCc1c(C(=O)O)cnn1-c1ccccc1C", + "Cc1cc(C)n(Cc2ccc(C(=O)O)cc2)n1", + "Cc1cc(C)n(-c2ccc(CC(=O)O)cc2)n1", + "Nc1ccc(O)c(Cc2cc(N)ccc2O)c1", + "O=S(=O)(NCC1CC1)c1ccc2ncccc2c1", + "O=S(=O)(c1ccc2ccccc2n1)N1CCCC1", + "O=C(O)C1CCN(c2nc3ccccc3s2)CC1", + "O=C(O)C1CCCN(c2nc3ccccc3s2)C1", + "Cc1ccc(-c2nc(N)sc2CC(=O)O)cc1C", + "Oc1ccc(-c2csc(N3CCOCC3)n2)cc1", + "COc1ccc(C(=O)O)cc1-n1nc(C)cc1C", + "O=C(O)c1ccc2c(c1)ncn2CC1CCCO1", + "CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O", + "O=S(=O)(c1cccc2cnccc12)N1CCOCC1", + "CC1(O)CN(C(=O)c2ccc3c(c2)NC(=O)CS3)C1", + "Cc1nc(C)c(S(=O)(=O)Nc2ccc3c(c2)COC3)s1", + "COc1cccc(SCC(=O)Nc2nccs2)c1OC", + "CC(=O)N=C1SC2CS(=O)(=O)CC2N1c1ccccc1", + "CC(C)(NS(=O)(=O)c1cccc(C(=O)O)c1)c1nccs1", + "CC(C(=O)O)N(Cc1cccnc1)S(=O)(=O)c1ccsc1", + "Cc1ccc(S(=O)(=O)NC[C@H](O)C(=O)O)c2cccnc12", + "Nc1ccc(NC(=O)Nc2ccc(N)cc2)cc1", + "CCc1nc(CNc2cccc3c2C(=O)NC3)no1", + "O=C(c1cn(Cc2ccccc2)nn1)N1CC(O)C1", + "COC(=O)C1CCn2c(nnc2-c2cccnc2)C1", + "O=C(O)C1CCN(c2ccc3nccnc3n2)CC1", + "O=C(c1cnn2ccncc12)N1CCOCC12CC2", + "NC(=O)C1CCN(C(=O)c2cc(-c3cccs3)[nH]n2)C1", + "CC(Nc1c(C#N)c(=O)n(C)c(=O)n1C)c1ccsc1", + "O=C(NCc1cccnc1)Nc1nc2c(s1)COCC2", + "COC(=O)c1cccc(CNC(=O)CSc2nnc(N)s2)c1", + "COC(=O)c1c(NC(=O)CSc2ncn[nH]2)sc2c1CCC2", + "Cc1nc(NC(=S)NC(=O)c2ccco2)sc1C(=O)N(C)C", + "CC(O)(CNC(=O)c1ccc(-n2ccnc2)nc1)C(=O)O", + "CC(=O)Nc1ccc(NC(=O)CN2CC(=O)NC2=O)cc1", + "CCOc1ccccc1NC(=O)c1cn(CC(=O)O)nn1", + "Nc1nc2c(s1)C[C@@H](NC(=O)c1ccncc1)CC2", + "C=CCN(C(=O)c1csc(-c2cnc[nH]2)n1)C1CC1", + "O=C(Nc1snnc1-c1ccccc1)[C@@H]1CCCN1", + "Cc1nnc(SCCCn2c(=O)[nH]c3ccccc32)s1", + "Nc1ccc(N=C(S)Nc2ccc(N)cc2)cc1", + "CCn1c(=O)c(-c2ccn[nH]2)cc2c(C)nc(N)nc21", + "N#Cc1ccc(S(=O)(=O)NC2CCc3nnnn3CC2)cc1", + "CCc1cc2c(NCCn3cc(C(=O)O)nn3)ncnc2s1", + "Cc1nc(NC(=O)CCSc2ccc3nncn3n2)sc1C", + "Cc1csc2ncnc(N3Cc4c(N)nn(C)c4C3)c12", + "O=c1c(-n2ccnn2)c[nH]n1-c1cc(N2CCOCC2)ncn1", + "CC(=O)c1ccc2c(c1)C=CC(C)(C)O2", + "COc1cc2c(c3c1C(=O)C[C@@H](C)O3)CCO2", + "Cc1cc(O)cc2c(=O)oc(CC(C)O)cc12", + "Cn1ncc(Br)c1CNCC(O)c1ccccc1F", + "CCc1ncnc(N2CC(Cn3cc(Br)cn3)C2)c1F", + "Brc1ccc(CCCCn2ccnc2)cc1", + "Cc1nc(C)c(CCNS(=O)(=O)c2ccc(Br)cc2)s1", + "Brc1cnn(CC2CN(Cc3ccccn3)C2)c1", + "Brc1cnn(CC2CN(Cc3cccnc3)C2)c1", + "COc1cc(Br)cc(C(=O)NCCn2cnnc2C)c1", + "CC(C)c1ccc(OCC(=O)Nc2ncn[nH]2)c(Br)c1", + "Cc1cc(C2CCCN2C(=O)c2c(Br)cnn2C)on1", + "COc1cc(Cc2cnc(N)nc2N)cc(Br)c1OC", + "CCCC(Cn1cncn1)c1ccc(Cl)cc1Cl", + "CCCCn1nnc(NC(=O)c2cc(Cl)cc(Cl)c2OC)n1", + "CN(CCCC(=O)O)C(=O)COc1ccc(F)cc1Cl", + "O=C(O)CCC1CCCN1S(=O)(=O)c1cc(F)ccc1Cl", + "CC(O)CNCc1ccc(Cl)c2cccnc12", + "CNC(=O)C1CCCN1C(=O)c1ccc(O)c(Cl)c1", + "NC(=O)C1CCCN(S(=O)(=O)c2ccc(C(=O)O)cc2Cl)C1", + "O=c1nc(CN2CCNCC2)[nH]c2ccc(Cl)cc12", + "CN(CC1CC1)C(=O)Nc1ccc(Cl)c2cn[nH]c12", + "CN1CCN(C(=O)c2n[nH]c3ccc(Cl)cc23)CC1", + "CC(C)n1ncc(C(=O)Nc2ccc(Cl)cc2)c1N", + "COCCOc1cnn(-c2nc(OC)cc(OC)n2)c(=O)c1Cl", + "COCCOc1ccc(Cl)cc1S(=O)(=O)NC(=O)Cn1cncn1", + "COCCOc1ccc(Cl)cc1S(=O)(=O)NC(=O)c1cnnn1C", + "CCCn1nnc(NC(=S)NC(=O)c2ccc(C)cc2Cl)n1", + "CCc1nn(C)cc1NS(=O)(=O)c1cc(C)c(F)cc1F", + "O=C(Nc1ccc(OC(F)F)cc1)C1CCCC1", + "O=C(NCc1cccc(C(F)(F)F)c1)C1CCNC1", + "CO[C@@H]1CNC[C@H]1NC(=O)c1ccccc1C(F)(F)F", + "CC1(C)C[C@@H]1C(=O)Nc1cccn(CC(F)(F)F)c1=O", + "O=C(CC(=O)N1CCOC(c2cccs2)C1)NCC(F)(F)F", + "CC(C)(C)C(NC(=O)c1ccnc2[nH]ncc12)C(F)(F)F", + "O=C(C1CC1)N1CCN(c2nccc(C(F)(F)F)n2)CC1", + "O=C(NC1CC1)C1CN(c2nccc(C(F)(F)F)n2)CCO1", + "CC(C)(C)OC(=O)NCc1nnc2cc(C(F)(F)F)ccn12", + "Cc1nc(N2CCC(N3CCOC3=O)C2)cc(C(F)(F)F)n1", + "Cn1nc(C(F)(F)F)cc1S(=O)(=O)NCCCc1ccccn1", + "CCn1cc(C(=O)Nc2nnc(C)n2C2CC2)c(C(F)(F)F)n1", + "Cc1nnc(CN2CCN(c3ccc(C(F)(F)F)nn3)CC2)o1", + "O=C(O)c1cncc(C(=O)N[C@@H]2CCCC[C@H]2F)c1", + "O=C(O)c1ccc(NC(=O)N2CCCCC2)c(F)c1", + "O=C(O)C1CCCN(C(=O)Nc2ccccc2F)C1", + "CC(=O)NCc1cn(Cc2cc(C)ccc2F)nn1", + "O=C1NCc2cc(NC(=O)N3CCCC(F)C3)cnc21", + "Cc1cc(F)ccc1S(=O)(=O)N1CC(Cn2ccnn2)C1", + "CC(C)n1ncc2c(C(=O)O)cc(C3CC3)nc21", + "Cc1cc(C(=O)O)c2cnn(C3CCCC3)c2n1", + "O=C(O)c1cccn2cc(CN3CCCC3)nc12", + "Cc1ccc(-n2nnc(C(=O)O)c2C(C)C)cc1", + "Cc1cc(C)c2c(C3CC3)nn(CC(=O)O)c2n1", + "CC(=O)Nc1ccc(C2=NNC(=O)C[C@H]2C)cc1", + "Cc1nnc(CN(C)C(C(=O)O)c2ccccc2)s1", + "CS(=O)(=O)c1ccccc1Cn1cc(C2CC2)nn1", + "O=S(=O)(c1cccc2ncccc12)N1CCNCC1", + "CNc1ncc(C(=O)NCc2cccc(OC)c2)s1", + "CCCc1nnc(NC(=O)c2ccccc2OC)s1", + "O=S(=O)(CCn1cc(C2CC2)nn1)c1ccccc1", + "CC(=O)NC1=NN(C(C)=O)C(C)(c2ccccc2)S1", + "O=S(=O)(c1cccc2cnccc12)N1CCNCC1", + "COc1ncccc1N1C(=O)N2CCC[C@@]2(C)C1=O", + "COc1cc(OC)cc(-c2nnc3n2CCOC3)c1", + "CC(NC(=O)CCc1nc2ccccc2[nH]1)C(=O)O", + "O=C1CCC(NC(=O)CCc2cccnc2)C(=O)N1", + "CCC1(c2nc(-c3ccncc3OC)no2)COC1", + "O=C(Nc1cc(-c2cccs2)on1)N1CCC(O)CC1", + "CCc1ccc(C(=O)NCCn2cnc(C(=O)O)c2)s1", + "CC(=O)NC1CCN(C(=O)c2ccc(C(=O)O)nc2)C1", + "Cc1oc(C)c(C(=O)Nc2cnn(CC(=O)O)c2)c1C", + "CC(C)(C(=O)O)c1ccc(NS(=O)(=O)c2cnc[nH]2)cc1", + "CC(C)C[C@H](NC(=O)c1cnc2sccn2c1=O)C(=O)O", + "CC1=NS(=O)(=O)NC(C)=C1CC(=O)Nc1cccc(O)c1", + "Cc1occc1-c1nnc(SCC(=O)N2CCOCC2)o1", + "Cc1cc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)no1", + "Cc1cc(C(=O)NCC(C)(O)C(=O)O)c2c(C)noc2n1", + "CC(NC(=O)CC(=O)O)C(=O)Nc1ccccc1C(N)=O", + "COc1ccc(C(=O)O)c(NS(=O)(=O)c2cn(C)nc2C)c1", + "O=S(=O)(c1ccc(-c2nnc(C3CC3)o2)o1)N1CCOCC1", + "CSCC1CCCN1C(=O)c1ncnc2sccc12", + "CC1CCCN1C(=O)c1ccc(-c2nn[nH]n2)cc1", + "O=C(Nc1cnn(CC2CCCO2)c1)c1cnccn1", + "Cc1ccc(C(=O)N2CCOC(c3nn[nH]n3)C2)cc1", + "Cc1noc(-c2ccc(NC(=O)N3CCCC3)cn2)n1", + "Cc1noc2ncnc(N3CCC4(CNC(=O)C4)C3)c12", + "COc1ccc(C(=O)N2CCSCC2c2nn[nH]n2)cc1", + "O=C(CSc1ccc(-n2cccn2)nn1)N1CCOCC1", + "Cn1ncnc1C1COCCN1C(=O)c1ccc(=O)[nH]c1", + "CCn1c(=O)c2cc(C(N)=O)c(N)nc2n(C2CC2)c1=O", + "CS(=O)(=O)C1CCN(C(=O)c2ccccc2-n2cnnn2)C1", + "NC(=O)c1nsc2c(=O)n(CC(=O)NC3CCCC3)cnc12", + "Cc1nc(-c2ccnc(NC(=O)CC3CSC3)c2)n[nH]1", + "Cc1nnsc1C(=O)N1CCN(c2ccccn2)CC1", + "Cc1cn2c(CN(C)C(=O)c3cn[nH]c3)c(C)nc2s1", + "CCCSCc1nnc2sc(-c3ccc(C)nc3)nn12", + "CC(C)(C)SCc1nnc2sc(-c3cccnc3)nn12", + "Cc1cnc(Cn2cnc3c(N(C)C)ncnc32)cn1", + "Cn1ccc2c(N3CCN(c4cnsn4)CC3)ncnc21", + "c1cnc(-c2nn3c(CN4CCCCC4)nnc3s2)cn1", + "O=C(/C=C/c1ccccc1)N1CCCC1", + "CCCc1cc(=O)c2ccccc2n1C", + "O=C(O)C1(c2cccnc2)CC2(CCC2)C1", + "CC(C)n1cc(CC(=O)O)c2ccccc21", + "O=C1C=C2C=C[C@@H]3C[C@@]2(O1)[C@@H]1CCCCN31", + "O=C1C=C2C=C[C@@H]3C[C@@]2(O1)[C@H]1CCCCN31", + "CC(=O)C1CCC(=O)N1Cc1ccccc1", + "O=C1C=C2C=C[C@H]3C[C@]2(O1)[C@H]1CCCCN31", + "CCN1/C(=C/C(C)=O)Sc2ccc(OC)cc21", + "O=S(=O)(c1cccs1)N1CCC(c2cccs2)CC1", + "C[C@@H](c1ccccc1)N1C[C@@H](C(=O)O)CC1=O", + "CC(C)[C@@H](C(=O)O)N1Cc2ccccc2C1=O", + "CN1CCC(Cc2ccccc2)(C(=O)O)C1=O", + "Cc1ccc(N2CCC(C(=O)O)C2=O)cc1C", + "CCc1ccccc1N1CC(C(=O)O)CC1=O", + "Cc1cccc(C(=O)N2CCC[C@@H]2C(=O)O)c1", + "C[C@H](c1ccccc1)N1C[C@H](C(=O)O)CC1=O", + "O=C(O)C1CCCCN1C(=O)c1ccccc1", + "Cc1cccc(N2CC(C(=O)O)CC2=O)c1C", + "O=C(O)c1ccc(CN2CCCCC2=O)cc1", + "O=C(O)C1CCCN(C(=O)c2ccccc2)C1", + "Cc1ccc(C(=O)O)cc1NC(=O)C1CCC1", + "Cc1ccc(N2CC(C(=O)O)CC2=O)cc1C", + "Cc1cccc(C(=O)NC2(C(=O)O)CCC2)c1", + "CC(=O)N1CCc2ccccc2C1CC(=O)O", + "O=C(O)c1ccc(N2CC3CCC(C2)O3)cc1", + "O=C(O)C1CCN(C(=O)c2ccccc2)CC1", + "Cc1ccc(NC(=O)C2CCC2)cc1C(=O)O", + "Cc1ccc(CN2CC(C(=O)O)CC2=O)cc1", + "O=C(O)C(c1ccccc1)N1CCCCC1=O", + "CN1C(=O)CCC(C(=O)O)C1c1ccccc1", + "Cc1ccccc1N1CC(C(=O)O)CCC1=O", + "CC(c1ccccc1)N1CC(C(=O)O)CC1=O", + "CC(=O)NC1(C(=O)O)CCCc2ccccc21", + "O=C(O)c1ccccc1C(=O)N1CCCCC1", + "CC1(C(=O)O)CCCN1C(=O)c1ccccc1", + "CCOC(=O)c1c(C)n(C)c2ccc(O)cc12", + "CC(C)(NC(=O)C1CSc2ccccc21)C(=O)O", + "COc1ccc(C)cc1N1CC(C(=O)O)CC1=O", + "COc1ccc(C2C(C(=O)O)CC(=O)N2C)cc1", + "COc1cccc(C2C(C(=O)O)CC(=O)N2C)c1", + "COc1ccccc1N1CC(C(=O)O)CCC1=O", + "C[C@H]1OCC(=O)N(Cc2ccccc2)[C@@H]1C(=O)O", + "CC(C)(NC(=O)C1CSc2ccccc2O1)C(=O)O", + "COc1ccc(NC(=O)[C@@H]2CCCO2)c(C(=O)O)c1", + "O=C(O)CCC(=O)NC(Cc1ccccc1)C(=O)O", + "COC(=O)c1ccc(S(=O)(=O)CC(=O)NC2CC2)cc1", + "C[C@H]1CC[C@@H](C(=O)O)N1S(=O)(=O)c1ccc2c(c1)OCO2", + "COCC(=O)NC1CN(C(=O)c2nc(C)ccc2Br)C1", + "Cc1nc(CNC(=O)NC(C)c2ccc(Br)cc2)n[nH]1", + "Cc1cc(C(=O)N2CC(Cn3cc(Br)cn3)C2)nn1C", + "CCN(CC)C(=O)Cn1nnnc1-c1ccc(Br)cc1", + "Brc1ccc2c(c1)CCC1(CCNCC1)O2", + "O=C(CSCc1ccc(Br)cc1)N1CCOCC1", + "O=C1OC2C(Br)C3CC2C1C3C(=O)N1CCOCC1", + "CCN(CCO)Cc1csc2c(Br)cccc12", + "CC(Oc1ccc(Cl)cc1Cl)C(=O)NN1CCOCC1", + "CCN1CCN(C(=S)c2ccc(Cl)c(Cl)c2)CC1", + "FC(F)(F)CN1CCC(COc2ccncc2Cl)CC1", + "O=C(O)CN1CCC(NS(=O)(=O)c2cc(F)cc(Cl)c2)CC1", + "C[C@@H]1CCN(c2nc3cc(Cl)ccc3o2)CCN1", + "CC1CCN(c2nc3cc(Cl)ccc3o2)CCN1", + "COc1ncc(C(=O)NC2CCCCNC2=O)cc1Cl", + "CCCn1nnnc1NC(=O)COc1ccc(Cl)cc1C", + "CCCCn1nnc(NC(=O)c2ccc(OC)c(Cl)c2)n1", + "CCn1nnc(NC(=O)COc2cc(C)c(Cl)c(C)c2)n1", + "Cc1ccc(Cl)cc1-n1nnnc1SCC(=O)NC(C)C", + "CCN(CC)C(=O)CSc1nnnn1-c1ccc(Cl)cc1", + "COc1ccc(NC(=O)[C@H]2CC2(C)C)cc1Cl", + "O=C(c1ccc(Cl)cc1)N1CCCCC1CO", + "O=C(O)C1CCCN(Cc2ccccc2Cl)C1", + "COC(=O)[C@@H]1CCNC[C@H]1c1ccc(Cl)cc1", + "O=C(O)c1ccc(OCCN2CCOCC2)c(Cl)c1", + "COC(C)(C)C(=O)Nc1ccc(OCC(=O)O)c(Cl)c1", + "CC(C(=O)O)N1CCN(c2cc(F)ccc2F)CC1", + "Cc1cc(F)c(S(=O)(=O)NC2CCCCNC2=O)cc1F", + "N#Cc1ccc(C(=O)NC2CCN(CC(F)F)CC2)[nH]1", + "Cc1nc(C(F)F)cc(N2CCN(Cc3ncon3)CC2)n1", + "CN(CC(F)(F)F)C(=O)Cn1cnc(C2CCC2)cc1=O", + "O=C(Nc1ccc(C(F)(F)F)nc1)NC1(CO)CCCC1", + "O=C(NCCn1nc(C(F)(F)F)ccc1=O)C1CCOCC1", + "CCCCn1nccc1NC(=O)Cn1ccc(C(F)(F)F)n1", + "NC(=Nc1ccc(OC(F)(F)F)cc1)/N=C(\\N)N1CCCC1", + "Cc1nc(N2CC(N3CCNC(=O)C3)C2)cc(C(F)(F)F)n1", + "COC(C(=O)NCc1cc(C(F)(F)F)nn1C)c1cnn(C)c1", + "CC(=O)NCC(=O)N1CCN(c2cc(C(F)(F)F)ncn2)CC1", + "Cn1nc(Cn2cc(CN3CCNC(=O)C3)nn2)cc1C(F)(F)F", + "OC[C@@H]1CN(Cc2ccccc2)C[C@H]1C(F)(F)F", + "Cc1cc(C(=O)NC2CCC(C(F)(F)F)CC2)co1", + "Cc1nc(N2CCN(C(=O)CCC(F)(F)F)CC2)[nH]c(=O)c1F", + "O=C(O)C1CCCCN1Cc1ccc(F)cc1", + "COc1ccc(C(=O)NC(C)C(C)C(=O)O)c(F)c1", + "CN1CCC(OC(=O)c2ccccc2I)CC1", + "Cc1cccc(C(C)c2cnc[nH]2)c1C", + "Cc1cccc([C@H](C)c2cnc[nH]2)c1C", + "c1ccc2c(c1)CCCC2C1=NCCN1", + "Cc1nc2ccccc2n1C(C(=O)O)C(C)C", + "COc1ccc2[nH]cc(CCNC(C)=O)c2c1", + "C[C@H]1[C@@H](c2ccccc2)CC(=O)N1CC(N)=O", + "CC(=O)N1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2", + "NC(=O)c1c(NC(=O)C2CC2)sc2c1CCCC2", + "COc1ccc2nc(OC3CCNCC3)sc2c1", + "Cc1cccc2nc(N3CCC(S(C)(=O)=O)C3)sc12", + "Cc1cccc(C(=O)N2CCCCC2C(=O)O)n1", + "CCN1C(=O)CCC(C(=O)O)C1c1ccncc1", + "Cc1ccc(C(=O)NC2CCC(C(=O)O)C2)cn1", + "Cc1cccc(NC(=O)N2CCC[C@@H]2C(=O)O)c1", + "CN1CCN(C(=O)c2ccccc2C(=O)O)CC1", + "CS(=O)(=O)c1cccc2sc(N3CCCC(O)C3)nc12", + "O=C(O)C1COCCN1C(=O)CCc1cccnc1", + "COC(=O)c1cnc(NC(=O)C(C)C2CC2)c(O)c1", + "COc1ccnc(C(=O)NC(CC2CC2)C(=O)O)c1", + "O=C(O)c1cccc(CNC(=O)N2CCOCC2)c1", + "CC(C)(CC(N)=O)NC(=O)c1ccc(C(=O)O)cc1", + "O=C(O)CC1COCCN1C(=O)Cc1ccncc1", + "O=C(O)c1ncoc1C1CCCN(C(=O)C2CC2)C1", + "Cn1ccc(C(=O)N2CCCCC2C(=O)O)cc1=O", + "Cn1ccc(C(=O)N2CCCC(C(=O)O)C2)cc1=O", + "Cn1ccc(C(=O)N2CCC(C(=O)O)CC2)cc1=O", + "O=C(O)C1CN(C(=O)OCc2ccccc2)CCN1", + "O=C(O)[C@@H]1CCCN(C(=O)OCc2ccccc2)N1", + "COC(=O)C1C/C(=N\\NS(=O)(=O)c2ccc(C)cc2)CS1", + "CC(=O)N1CCc2ccc(S(=O)(=O)N(C)CC(=O)O)cc21", + "CNC(=O)C1CCCN1S(=O)(=O)c1ccccc1C(=O)O", + "COc1ccc(S(=O)(=O)NC2CC(=O)N(C)C2)cc1C(=O)O", + "CC(=O)N1CCCc2cc(S(=O)(=O)NOCC(=O)O)ccc21", + "NC(=O)C[C@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)O", + "C[C@]1(c2nc3c(C(N)=O)cccc3[nH]2)CCCN1", + "COC1(CNC(=O)c2cnc3cccnn23)CCC1", + "CNC(C)CNC(=O)c1cc(-c2ccccn2)no1", + "COC(C)C(=O)NCc1ccnc(-n2ccnc2)c1", + "CC(O)CNC(=O)Cn1cc(-c2ccccc2)nn1", + "CC(C)c1cc(C(=O)Nc2ccnn2C)cc(=O)[nH]1", + "CCC(CO)NC(=O)c1ccc2c(N)ncnc2c1", + "Cc1cccc(C(=O)NC(C)(C)c2noc(C)n2)n1", + "COc1ccc(Nc2nccc(NCCO)n2)cc1", + "COc1ccc(Cc2cnc(N)nc2N)cc1OC", + "Cn1cnc(S(=O)(=O)N[C@@H]2Cc3ccccc3[C@H]2N)c1", + "Cn1nccc1S(=O)(=O)N[C@@H]1Cc2ccccc2[C@H]1N", + "Cc1ccnc(-n2cc(S(=O)(=O)NC3(C)CC3)cn2)c1", + "CCc1cc(NCc2ccc(S(C)(=O)=O)nc2)ncn1", + "Cn1cc(-c2csc(NC(=O)C3CCOCC3)n2)cn1", + "O=S(=O)(Nc1cccc2cccnc12)N1CCNCC1", + "Cc1csc(C(=O)NC(C)(Cn2cccn2)C(N)=O)c1", + "O=S(=O)(C1CC1)N1CCN(c2ncnc3sccc23)CC1", + "O=S(=O)(C1CC1)N1CCN(c2nc3cnccc3s2)CC1", + "COCC(=O)NCc1cn(-c2cccc(OC)c2)nn1", + "Cc1nn(C)c(C)c1C(=O)NCCc1nc(C(=O)O)cs1", + "Cc1cc(C(=O)N2CCC(S(N)(=O)=O)C2)c2[nH]ncc2c1", + "Cc1noc(C)c1S(=O)(=O)NC1CN(c2ccccn2)C1", + "CCn1ncc(C(=O)Nc2ccc(S(N)(=O)=O)cc2)c1C", + "Cc1cc2ncc(C(=O)NCC(C)(O)C(=O)O)c(C)n2n1", + "NCC(=O)N1CCC[C@H]1C(=O)Nc1ccc([N+](=O)[O-])cc1", + "COCc1nnc(NC(=O)Cn2cc(OC)c(=O)cc2C)s1", + "COc1cc(NC(=O)CSc2cn[nH]n2)cc(OC)c1OC", + "CC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1cnc2c(=O)nc[nH]c21", + "CS(=O)(=O)NC(=O)CCNC(=O)CCc1nc(-c2ccsc2)no1", + "COCCn1nnc2c1CCN(S(=O)(=O)c1cc(C(=O)O)cs1)C2", + "O=C1OC(CN2CCOCC2)CN1/N=C/c1ccc([N+](=O)[O-])o1", + "CCc1ccsc1C(=O)Nc1nnc(C)n1C1CC1", + "COC1CC(N(C)c2nnc(-c3ccccn3)s2)C1", + "COc1ccc(NC(C)=O)cc1NC(=O)CCn1cnnn1", + "CN1N=C(N)c2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c3ncnc1c23", + "O=C(NCc1nccs1)N1CCN(c2ncccn2)CC1", + "CCc1cc2c(NCc3cnn(C)n3)nc(C)nc2s1", + "COc1cc(O)c(CCO)c2c1C(=O)C[C@@H](C)O2", + "COc1ccc(Br)cc1C(=O)N1CCN(C)CC1", + "Cc1cc(C(=O)NCC(O)CN2CCCC2=O)oc1Br", + "COC(=O)c1cc(Br)oc1CN1CCN(C(C)=O)CC1", + "Cc1noc(C)c1CN1CC(Cn2cc(Br)cn2)C1", + "CN(CC1CN(c2ncc(Br)cn2)C1)C(=O)C1CC1", + "Cc1nc(C)c(CN2CC(Cn3cc(Br)cn3)C2)s1", + "S=C(NCCN1CCOCC1)Nc1ccc(Cl)c(Cl)c1", + "CC(C)CC(CO)NC(=O)c1cc(Cl)cc(Cl)c1", + "CC(C)(C)NC(=O)CCS(=O)(=O)c1cc(Cl)ccc1Cl", + "CC(NC(=O)c1ncccc1Cl)C1CCCC1", + "O=C(NC1CCCNCC1)c1cccc(Cl)c1", + "O=S1(=O)CCC2(CCCN(c3ccncc3Cl)C2)C1", + "O=S(=O)(c1cccc(Cl)c1)N1CC(N2CCCC2)C1", + "O=S(=O)(NN=C1CCCCCC1)c1ccc(Cl)cc1", + "CCOC1CCCN(c2ncc(C(=O)O)cc2Cl)C1", + "CS(=O)(=O)N1CCCC(NC(=O)c2cccc(Cl)c2)C1", + "O=S(=O)(C1CC1)N1CCC(Oc2ccncc2Cl)CC1", + "COC(=O)N1CCC(CNC(=O)c2ccc(Cl)s2)CC1", + "Cc1nc(C)n(C(C)CNS(=O)(=O)c2ccc(Cl)cc2)n1", + "Fc1cc(F)cc(NC(=S)NCCN2CCOCC2)c1", + "O=C(NC1CCOCC1)N(Cc1ccsc1)CC(F)(F)F", + "CCC1(CNC(=O)Cc2nc(C(F)(F)F)cs2)CCC1", + "O=C(C1CCc2nncn2C1)N1CCC(C(F)(F)F)CC1", + "CC(C(=O)N1C[C@H](C(N)=O)[C@@H](C(F)(F)F)C1)c1cnn(C)c1", + "Cc1nccc(NC(=O)N2CCCC(O)(C(F)(F)F)CC2)n1", + "C[C@@H]1COCCN1C1=CC(=O)N2CC[C@@H](C(F)(F)F)N=C2N1", + "COc1ccc(C(=O)NCC2(CN)CC2)cc1F", + "CCN1CCN(c2ccc(C(=O)O)cc2F)CC1", + "CCCS(=O)(=O)N1CCN=C1SCc1ccccc1F", + "CCS(=O)(=O)NC1CCN(C(=O)c2ccc(F)cc2)C1", + "CS(=O)(=O)N1CCCN(C(=O)c2ccccc2F)CC1", + "CS(=O)(=O)N1CCCN(C(=O)c2ccc(F)cc2)CC1", + "CS(=O)(=O)Nc1ccc(F)cc1C(=O)NC1CCOCC1", + "O=C(C1CN(c2ncc(F)cn2)CCO1)N1CCSCC1", + "Cc1ncnc(N2CCN(S(=O)(=O)c3cnn(C)c3)CC2)c1F", + "Cc1nc(NC(=O)C2CCCCC2)ccc1I", + "CCN1CCN(C(=O)c2ccccc2I)CC1", + "Cc1cc(C(=O)O)c2c(C)nn(C(C)(C)C)c2n1", + "CC(C)c1cc(C(=O)O)c2cnn(C(C)C)c2n1", + "Cc1nc2c(c(C)nn2C)c(C)c1CCC(=O)O", + "CCCCc1ccc2nc(NC(=O)OC)[nH]c2c1", + "Cc1ocnc1C(=O)NCc1nc(C(C)(C)C)cs1", + "Cc1ccc(S(=O)(=O)Cc2nnc(C)n2C)cc1C", + "CN(C1CCN(c2nc3ccccc3s2)C1)S(C)(=O)=O", + "O=C1NCCN1C(=O)N1CCSC(c2cccs2)CC1", + "CC(=O)c1sc2nsc(SCCN3CCOCC3)c2c1N", + "COc1ncc(C)cc1NC(=O)[C@H]1CCCC(=O)N1", + "COc1ncc(NC(=O)[C@H]2CC2(C)C)cc1C(N)=O", + "O=C(O)c1cc(C2CCN(C(=O)C3CC3)CC2)[nH]n1", + "Cc1ccc(C(=O)N2CCCC(C)(C(=O)O)C2)nn1", + "Cc1c([C@@H]2[C@@H](C(=O)O)CC(=O)N2C2CC2)cnn1C", + "Cn1cncc1[C@@H]1[C@@H](C(=O)O)CCC(=O)N1C1CC1", + "Cn1nccc1C1C(C(=O)O)CCC(=O)N1C1CC1", + "CCOC(=O)c1cc(=O)[nH]c2c1c(C)nn2C(C)C", + "CN1CCN(S(=O)(=O)Cc2noc3ccccc23)CC1", + "CS(=O)(=O)c1ccc(N2CCN(C3CC3)C(=O)C2)nc1", + "COc1cc(C)c(S(=O)(=O)Nc2cn[nH]c2C)cc1C", + "CS(=O)(=O)CCC(N)c1nc(Cc2ccccc2)no1", + "O=C(Nc1nc2c(s1)CN(S(=O)(=O)C1CC1)CC2)C1CC1", + "Cc1ccc(C)n1-c1sccc1C(=O)NCCS(N)(=O)=O", + "CCSC1=NCCN1S(=O)(=O)c1ccc(NC(C)=O)cc1", + "COCc1nnc(NS(=O)(=O)c2c(C)cc(C)cc2C)s1", + "CC(NS(=O)(=O)c1ccc2c(cnn2C(C)C)c1)C(=O)O", + "CNS(=O)(=O)c1ccc(C(=O)N2CCOCC23CC3)cn1", + "CCS(=O)(=O)NCCCn1nc(-c2ccco2)ccc1=O", + "Cc1[nH]nc(-c2ccc(S(=O)(=O)N3CCOCC3)o2)c1C", + "CC(C)CNS(=O)(=O)c1ccc(-c2nnc(C3CC3)o2)o1", + "COc1ccc2nc(CN3CCNCC3)sc2c1", + "OC1(CNc2ncnc3sccc23)CCCCC1", + "Cc1csc(SCC(=O)Nc2nc(C(C)(C)C)cs2)n1", + "CC(CN)C(=O)Nc1cccc(Cn2cncn2)c1", + "CCn1cc(-c2[nH]ncc2C(=O)N2CCCC2)cn1", + "C[C@H]1NCCC[C@H]1NC(=O)c1cnc2nccn2c1", + "Cc1nn(C)c(C)c1NC(=O)NCc1cccnc1", + "Cc1cc(C(=O)Nc2cccnc2N(C)C)nn1C", + "CNc1ccc(NC(=O)c2c(C)nn(C)c2C)cn1", + "Cc1noc([C@H]2C[C@H](CNc3cnccn3)[C@H](O)C2)n1", + "O=c1[nH]c(N2CCC3(CCCOC3)C2)nc2[nH]ncc12", + "COc1ccc2nnc(CCC(=O)N3CCCC3)n2n1", + "Cc1cc(CN2CCN(C(=O)c3cn[nH]c3)CC2)no1", + "CC(C)C1CN(C(=O)c2ccc3nnnn3c2)CCO1", + "CCn1c(C)c(C)n2c3c(=O)n(C)c(=O)n(C)c3nc12", + "N#CN1CC[C@H](C(=O)Nc2ncc(N3CCOCC3)s2)C1", + "CS(=O)(=O)NCCn1nc(-c2cnccn2)cc1C1CC1", + "N#Cc1nccnc1N1CCCN(S(=O)(=O)C2CC2)CC1", + "CCOc1ccc(NC(=O)C(C)Sc2nnnn2C)cc1", + "COc1cnc(OC2CCN(c3nc(C)ns3)CC2)nc1", + "CN(C1CCN(c2ncnc3ncccc23)C1)S(C)(=O)=O", + "CN(C1CN(c2ccccn2)C1)S(=O)(=O)c1cnn(C)c1", + "Cc1noc(C2CCCCN2CC(=O)Nc2nccs2)n1", + "CCOC(=O)c1cnc(SC)nc1Nc1cc(C)nn1C", + "Cn1nnnc1SCCNCc1ccc2c(c1)OCCO2", + "C[C@H](N)C(=O)N[C@@]1(C(=O)O)C[C@@H](Sc2ncn[nH]2)[C@H]2[C@H](C(=O)O)[C@H]21", + "C=CCn1c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2[nH]c(N)nc(=O)c21", + "c1sc(N2CCOCC2)nc1-c1nnc2n1CCCC2", + "CC(C)(C)c1nsc(NC(=O)NCc2cccnc2)n1", + "COc1nc(OC)nc(N(C)C2CN(c3cnccn3)C2)n1", + "C/C=C/C(=O)N(CC)c1ccccc1C", + "O=C(O)c1cc2c(s1)CN(C1CCCCC1)C2", + "CC(C)(C)C(=O)NCc1ccc(C(=O)O)cc1", + "CC(C)(C)CNC(=O)c1ccc(C(=O)O)cc1", + "CC(C)C1CCc2[nH]c(=O)c(C(=O)O)cc2C1", + "CC1CN(Cc2ccc(C(=O)O)cc2)CCO1", + "Cc1cc(C(=O)N(CC(=O)O)CC2CC2)c(C)s1", + "O=C(O)CC1CCN(C(=O)Cc2cccs2)CC1", + "O=C(O)CCNC(=O)c1cc2c(s1)CCCCC2", + "CCSCCC(NC(=O)c1ccccc1)C(=O)O", + "CSCCC(NC(=O)c1ccc(C)cc1)C(=O)O", + "COC(C)C(=O)N(C)Cc1ccc(C(=O)O)cc1", + "COc1ccccc1OCC(=O)N1CC(C)(O)C1", + "COCC(C)(C)NC(=O)c1ccc(C(=O)O)cc1", + "Cc1cc(C(=O)N(C2CC2)C(C)C(=O)O)oc1C", + "Cc1cc(C)c(C(=O)N2CCCC[C@@H]2C(=O)O)o1", + "Cc1cc(C)c(C(=O)N2CCC(C)(C(=O)O)C2)o1", + "Cc1cc(C)c(C(=O)N2CCCCC2C(=O)O)o1", + "C=CCc1cc(OC)c(O)c(C(=O)NCCO)c1", + "CCOC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O", + "CC(C)(C)C(=O)N[C@@H](C(=O)O)c1ccc(O)cc1", + "COc1ccc(OC)c2c1CCC(N)(C(=O)O)C2", + "O=C(OCc1ccccc1)N1C[C@H](O)C[C@@H]1CO", + "COc1cc2c(cc1OC)C(CC(=O)O)NCC2", + "COCc1ccsc1C(=O)N1CCCC(C(=O)O)C1", + "C[C@@H](C(=O)O)N(C)S(=O)(=O)c1ccc2c(c1)CCC2", + "COc1ccccc1S(=O)(=O)NC(=O)[C@H]1CC1(C)C", + "O=C(O)CC1CCCN(S(=O)(=O)c2ccccc2)C1", + "Cc1ccc(C(=O)NC2CCOC2)cc1S(C)(=O)=O", + "COCc1csc(C(=O)N2CCC(C(=O)O)CC2)c1", + "O=C(O)c1cccc(CCNS(=O)(=O)CC2CC2)c1", + "Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)O", + "CC1CCCN(S(=O)(=O)c2ccc(C(=O)O)cc2)C1", + "Cc1ccc(S(=O)(=O)N2CCCCC2C(=O)O)cc1", + "Cc1ccc(S(=O)(=O)N2CCCC(C(=O)O)C2)cc1", + "CC1CCCCN1S(=O)(=O)c1ccccc1C(=O)O", + "Cc1ccc(C(=O)O)cc1S(=O)(=O)N1CCCCC1", + "CC1CCN(S(=O)(=O)c2ccc(C(=O)O)cc2)CC1", + "COc1ccc(C(=O)NC(CCSC)C(=O)O)cc1", + "CC1(O)CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)C1", + "O=C(O)c1cccc(CNS(=O)(=O)CC2CCCO2)c1", + "COc1ccc(S(=O)(=O)C2CN(S(=O)(=O)C3CC3)C2)cc1", + "COC(=O)c1c(OC)c(=O)c(C(=O)O)cn1CC(OC)OC", + "Nc1c(Br)cc(Br)cc1CNC1CCC(O)CC1", + "CC(C)OC1CN(C(=O)Nc2cn(C)cc(Br)c2=O)C1", + "Brc1cnc(OC2CCN(C3CCSC3)CC2)nc1", + "CCCCn1nnc(NCc2cc(Br)ccc2OC)n1", + "CC(C)c1noc(CN2CC(Cn3cc(Br)cn3)C2)n1", + "CCn1cc(S(=O)(=O)N2CC(Cn3cc(Br)cn3)C2)nc1C", + "CN1CCN(CCc2ccc(Cl)c(Cl)c2)CC1", + "O=C(NCCN1CCNCC1)c1ccccc1Cl", + "CN(CC1CN(c2ccc(Cl)cn2)C1)S(=O)(=O)C1CC1", + "O=S(=O)(NC1CCCN(c2ccncc2Cl)C1)C1CC1", + "COCC1(O)CCN(C(=O)Nc2ccc(Cl)cn2)CC1", + "CN(CC(=O)N1CCC(Oc2ccncc2Cl)C1)S(C)(=O)=O", + "C[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@H](O)[C@@H]1O", + "C[C@@H]1NC(C)(C)CO[C@@]1(O)c1cccc(Cl)c1", + "CCN(CC(C)(C)O)C(=O)c1cc(Cl)ccc1O", + "O=C(NC1CC2(C1)CC2(F)F)[C@]12CNC[C@H]1COC2", + "COCc1ncc(C(=O)NCC2(O)CCC(F)(F)CC2)s1", + "CC(C)N1CC(NC(=O)c2cc(C(F)F)n(C)n2)CC1=O", + "O=S(=O)(c1ccn(C2CC2(F)F)n1)N(C1CC1)C1CCNC1", + "CC(NC(=O)c1cn(CC(=O)O)nn1)C1CCC(F)(F)CC1", + "Cc1nnc(N2CC(NC(=O)C3CCC(F)(F)CC3)C2)s1", + "CN1CCN(Cc2ccc(N)cc2C(F)(F)F)CC1", + "COCC1(C(=O)Nc2c(C)c(C(F)(F)F)nn2C)CCC1", + "O=S(=O)(c1cnc2n1CCC2)N(CC(F)(F)F)C1CCCC1", + "COCc1nc(OC)cc(N2CCC(O)(C(F)(F)F)CC2)n1", + "CCC(CC(F)(F)F)C(=O)Nc1ccc(S(=O)(=O)N(C)C)cn1", + "CC(=O)N1CCN(Cc2ncc(C(F)(F)F)s2)C(C)(C)C1", + "CC(C)(C)NC(=O)C1CCN(c2nc(C(F)(F)F)cs2)C1", + "Cc1nccc(NC(=O)N2CCCN(CC(F)(F)F)CC2)n1", + "Cn1nc(C(F)(F)F)cc1CNC(=O)N1C[C@H]2CC[C@@]2(N)C1", + "O=C(O)CN(C(=O)C1CCCC(C(F)(F)F)C1)C1CC1", + "CCC(CC)c1cc(C)nc2c(I)c(C)nn12", + "Cn1ncc(I)c1C(=O)NCc1cc(C(C)(C)C)n[nH]1", + "Cc1ccccc1C(=O)N1CCC(N)CC1", + "O[C@@H]1CNC[C@H]1N1CCc2ccccc2C1", + "CN1C(=O)[C@@H](Cc2ccccc2)NC1(C)C", + "CN1C(=O)[C@H](Cc2ccccc2)NC1(C)C", + "O=C(O)CN1CCCN(c2ccccc2)CC1", + "CCN1CCN(c2ccc(C(=O)O)cc2)CC1", + "CN1CCN(C(C(=O)O)c2ccccc2)CC1", + "Cc1cccc(C(C(=O)O)N2CCNCC2)c1", + "CN1CCC(Nc2ccccc2C(=O)O)CC1", + "O=C(NC1CCCNC1)OCc1ccccc1", + "CC(C)(C)OC(=O)N1CC(Sc2ccccn2)C1", + "Cc1cncc(C(=O)N[C@H](CC(C)C)C(=O)O)c1", + "Cc1conc1C(=O)N1CCC2CCC(O)C1C2", + "Cc1cc(C(=O)NCCCCC(N)=O)ccc1O", + "Cc1cccnc1C(=O)N[C@@H](CC(C)C)C(=O)O", + "COC(=O)C(C)NC(=O)C(CN)c1ccccc1", + "CC(NC(=O)c1ccoc1C1CC1)C(=O)N(C)C", + "Cc1ccc(C(=O)O)cc1NC(=O)NC(C)(C)C", + "CC(=O)N1CCCCC1c1ccc(C(=O)O)n1C", + "O=C(OCc1ccccc1)N1CCNC[C@H]1CO", + "CC(C)(C)OC(=O)N1CCc2[nH]c(=O)ccc2C1", + "O=C(OCc1ccccc1)N1CCNC[C@@H]1CO", + "O=C(OCc1ccccc1)N1CCNCC1CO", + "O=C(OCc1ccccc1)N1CCN[C@@H](CO)C1", + "CNc1ccccc1C(=O)N(C)C1CCS(=O)(=O)C1", + "CC(NC(=O)C1(S(C)(=O)=O)CCC1)c1cccnc1", + "CCc1nc(C)c(C(=O)N2CCC(C)(C(=O)O)C2)s1", + "COCC1CN(C(=O)c2ncoc2C2CC2)CCO1", + "COCC(C)(CC(=O)O)NC(=O)c1cccc(C)n1", + "COc1ccc(O)c(C(=O)NCC2CNCCO2)c1", + "CC(C)(C)OC(=O)NC(Cc1ccncc1)C(=O)O", + "CN(C)S(=O)(=O)c1ccc(C(=O)N2CC(CO)C2)cc1", + "O=C(NCCc1ccc(O)cc1)NC1CCS(=O)(=O)C1", + "O=C(O)C1CCC(CNS(=O)(=O)c2cccnc2)CC1", + "CS(=O)(=O)Nc1ccc(C(=O)NCC2(O)CCC2)cc1", + "Cc1nscc1C(=O)N(CCC(=O)O)CC1CCCO1", + "NS(=O)(=O)C1CCCN(C(=O)OCc2ccccc2)C1", + "CCOC(=O)c1c(N)sc2c1CCN(C(=O)OCC)C2", + "Cn1cc(C(=O)NS(=O)(=O)CC2CCCCO2)ccc1=O", + "CC(CNC(=O)c1cccc(S(=O)(=O)N(C)C)c1)C(=O)O", + "COc1cn(CC(=O)NC2CCS(=O)(=O)C2)c(C)cc1=O", + "Cc1cc(=O)c(OCC(=O)NCC2CCS(=O)(=O)C2)c[nH]1", + "COc1ccc(S(=O)(=O)NCC(=O)NC2CC2)cc1OC", + "Cc1ccc(S(=O)(=O)NNC(=O)CC2CCS(=O)(=O)C2)cc1", + "Cc1oc(C(C)C)cc1C(=O)N(C)Cc1ncn[nH]1", + "Cc1ncc(C(=O)NC2(CC(N)=O)CCC2)c(C)n1", + "CC(Cn1cccn1)(NC(=O)C1CC=CC1)C(N)=O", + "CCc1ncncc1C(=O)NC1CCCCNC1=O", + "CC(C)(C)NC(=O)CCn1nc2ccccn2c1=O", + "O=C(Nc1cccnc1N1CCOCC1)NC1CC1", + "CCN(C(C)=O)c1ccc(NC(=O)NC2CC2)cn1", + "Cn1cc(C(=O)NC2CCNC23CCC3)ncc1=O", + "CCc1onc(C)c1NC(=O)NC(C)c1ncc(C)s1", + "O=C(NCc1cn2ccsc2n1)NC1CCC(O)CC1", + "CCCC(N)C(=O)N(C)Cc1nc(=O)c2sccc2[nH]1", + "CC1CC(Nc2ncc3c(n2)SCC(=O)N3)CCC1O", + "NS(=O)(=O)NCC1CCCN(c2nc3ccccc3s2)C1", + "Cn1c(=O)c2c(ncn2CC2CCCOC2)n(C)c1=O", + "O=C1CC(C(=O)Nc2cnn(CC3CCCO3)c2)CN1", + "COC(=O)C1CCc2nnc(C(=O)N3CCCC3)n2C1", + "CN(CC1CCOC1)C(=O)Nc1cccc(C(N)=O)n1", + "CCNC(=O)N1CCN(C(=O)c2cncc(O)c2)CC1", + "Cn1ncc(CNC(=O)C2(C(=O)O)CC3(CCC3)C2)n1", + "CCCN(C(=O)c1cnn(C)c1)C1CC(=O)N(C)C1=O", + "CC(=O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O", + "NC(N)=NCCC[C@H](NC(=O)c1ccccc1)C(=O)O", + "CC(=O)CCCCOc1nc(=O)n(C)c2ncn(C)c12", + "COc1ccc(NC(=O)NCC(=O)N2CCOCC2)cn1", + "CC(Nc1ncnc2ccsc12)C(=O)NC(C)(C)C", + "CC(CN1CCOCC1)Nc1ncnc2sccc12", + "CCC(C)n1nc(NC(=O)c2scnc2C)cc1C", + "Cn1ccnc1SCC(=O)Nc1nc(C(C)(C)C)cs1", + "CCn1c(-c2ccn[nH]2)nnc1N1C[C@H]2CC[C@H]2C1", + "COCc1nc(C)cc(N2CC(c3n[nH]c(C)n3)C2)n1", + "CC(C)(NC(N)=O)c1cn(CCc2cccnc2)nn1", + "Cc1nc(CN2CCN(C(=O)c3ccnn3C)CC2)no1", + "Cc1nnc(NC(=O)CN2CCC3(CC2)NC(=O)N(C)C3=O)s1", + "CN(C)c1nc(CNC(=O)c2ccsc2)nc(N(C)C)n1", + "Cc1nnc(N2CC(NC(=O)c3c(C)nn(C)c3C)C2)s1", + "Cn1nnnc1N1CCCC(c2nc3c(s2)CCC3)C1", + "CSc1nc(C)cc(N2CCN(c3nc(C)ns3)CC2)n1", + "CCCSCc1nnc2sc(-c3cc(C(C)C)[nH]n3)nn12", + "CCCC(=O)c1c(OC)cc(O)c(CCO)c1O", + "CCCN1CCN(c2c(F)cc(S(N)(=O)=O)cc2Br)CC1", + "CN(C)C1(CNC(=O)c2ccc(Br)o2)CCCC1", + "CCN1CCCC1CNS(=O)(=O)c1ccc(Br)cc1", + "CC1CC(N2CCCC2)CN1S(=O)(=O)c1occc1Br", + "COC1(CNC(=O)c2ccc(Br)o2)CCN(S(C)(=O)=O)CC1", + "CC(C)(C)[S@+]([O-])N1CCC[C@H]1c1cncc(Br)c1", + "Cn1ncc(Br)c1CC(=O)NC12CCCC1NCC2", + "Cc1c(Br)c(C(=O)N2CCN3CCCC3C2)nn1C", + "OC1CCN(C2CCN(c3ncc(Br)cn3)CC2)C1", + "Brc1cnc(NC2CCN(C3CCOCC3)C2)nc1", + "CC(C)(C)NC(=O)C1CCN(c2ncc(Br)cn2)C1", + "CC1(C)CN(C(=O)NCc2ncc(Br)cn2)CCC1O", + "CCN(CC)CCOC(=O)c1ccc(N)cc1Cl", + "COc1cc(NC(=S)NCC(C)C)c(OC)cc1Cl", + "O=C(NCCN1CCNCC1)Nc1ccc(Cl)cc1", + "Cn1cc(Cl)c(C(=O)N2CCN(C3CCC3)CC2)n1", + "O=C(N[C@@H]1CC(Cn2cc(Cl)cn2)C[C@H]1O)N1CCC1", + "Cn1nc(C(F)(F)F)cc1CNC1CCNC12CCC2", + "CC(C)(C)n1cc(C(=O)N(CC(F)(F)F)C2CCC2)nn1", + "CC(C(=O)NC1CCN(CC(F)(F)F)CC1)n1cccn1", + "Cn1cc(CC(=O)NC2CCN(CC(F)(F)F)CC2)cn1", + "COCc1cn(C2CC3CCC(C2)N3CC(F)(F)F)nn1", + "Cc1nn(CC(F)(F)F)cc1C(=O)N1CCCC(CS(N)(=O)=O)C1", + "CN(C1CCCNCC1)S(=O)(=O)c1cccc(F)c1", + "O=S(=O)(NCCCN1CCOCC1)c1ccccc1F", + "Cc1ccc(S(=O)(=O)N2CCCC(NS(C)(=O)=O)C2)cc1F", + "Cn1nnc2c1CC(C(=O)N1CCCC1CF)CC2", + "CN(C1CCCN(c2ncncc2F)C1)S(=O)(=O)C1CC1", + "Cc1sc(NC(=S)NC(=O)CC(C)C)c(C(N)=O)c1C", + "CN(C)C(CNS(=O)(=O)c1cccs1)c1cccn1C", + "O=C(NOC1CCCCO1)C1CCCn2nccc21", + "Cc1nc(C(C)C)oc1C(=O)N1CCC(C(N)=O)C1", + "CC(C)c1ncncc1C(=O)NCC(C)(C)C(=O)O", + "Cc1noc(CC2(O)CCCN(C(=O)C3CC3)C2)n1", + "Cc1nc(C2CCCCN2C(=O)[C@@H]2CCCO2)no1", + "CNC(=O)c1ccc(NC(=O)C(N)COC)c(C)c1", + "Cc1ccc(NC(=O)NC2(CO)CCOC2)c(C)n1", + "CN(CC1(O)CCCC1)C(=O)c1cc(C(N)=O)c[nH]1", + "CC(C)c1cc(NC(=O)N[C@@H]2C[C@H]3CC[C@@H]2O3)no1", + "CCC1CC(C(=O)Nc2c[nH]c(C(N)=O)c2)CCO1", + "O=C(NOC1CCOCC1)C1CCCc2ccnn21", + "CCOC(=O)c1[nH]nc(NC(=O)C(C)C2CC2)c1C", + "CC1(C)CC(C(=O)N[C@H](Cc2cnc[nH]2)C(=O)O)C1", + "COc1ccc(NC(=O)NCC2CCCO2)c(C)n1", + "Cc1n[nH]c(=O)c(C(=O)NCC2CCCC2O)c1C", + "CO[C@@H]1C[C@@H](CO)N(C(=O)c2cnc(C)nc2C)C1", + "Cn1cc(C2C(C(=O)O)CC(=O)N2C(C)(C)C)cn1", + "O=C(CCCCCCC(=O)Nc1cccnc1)NO", + "NC[C@@H](O)CNc1ccc(N2CCOCC2=O)cc1", + "NC[C@H](O)CNc1ccc(N2CCOCC2=O)cc1", + "C[C@H](NC(=O)N1CCCS(=O)(=O)CC1)c1ccccn1", + "CCNC(=O)CC1CCCCN1C(=O)c1csc(=O)[nH]1", + "O=C(C1CCCN1S(=O)(=O)c1cccs1)N1CCNCC1", + "CS(=O)(=O)N1CCCC1C(=O)Nc1nc2c(s1)CCCC2", + "Cc1nn(C)c(C)c1S(=O)(=O)NCC(C)(O)c1cccs1", + "Cc1n[nH]c(C)c1CC(=O)N1CCOC(CC(=O)O)C1", + "Cn1nc(C2CC2)cc1S(=O)(=O)N1CCC[C@@]1(C)C(=O)O", + "COC(=O)c1ccc(S(=O)(=O)N2CCN(C)CC2)nc1C", + "CCCCN(CC)S(=O)(=O)c1cc(-c2nnc(C)o2)co1", + "CC(C)(C)OC(=O)N1CCc2nc(S(C)(=O)=O)ncc2C1", + "COC(CNS(=O)(=O)c1c(C)nn(C)c1C)c1ccco1", + "CC(C)(C)CC(O)CNc1ncnc2ccsc12", + "CCSC1CCCC(NC(=O)c2cncnc2)C1", + "CC1(C(=O)Nc2nc3c(s2)CNCC3)CCCC1", + "CC(N=C(NC#N)Nc1ccncc1)C(C)(C)C", + "C[C@@H]1CCNC[C@H]1N(C)c1ncnc2[nH]ccc12", + "C[C@@H]1CCNC[C@@H]1N(C)c1ncnc2[nH]ccc12", + "C[C@H]1CCNC[C@@H]1N(C)c1ncnc2[nH]ccc12", + "O=C(Nc1cnc(N2CCNCC2)nc1)C1CCCO1", + "CCc1cc(CNS(=O)(=O)c2cn3c(n2)CCCC3)[nH]n1", + "Cc1nn(C)c(C)c1S(=O)(=O)N1CC(Cn2ccnc2)C1", + "CN(C1CCN(c2ncnc3[nH]ccc23)CC1)S(C)(=O)=O", + "COCc1nc(NC(=O)C(CCSC)n2cccc2)n[nH]1", + "CCn1nccc1NS(=O)(=O)c1cnn2c1OCC(C)(C)C2", + "CNS(=O)(=O)N1CCN(C(=O)c2ccnc(C3CC3)n2)CC1", + "Cc1ncc(CNC(=O)NC(C)c2cnn(C)c2C)s1", + "CN(C)CC1(O)CCCN(c2ncnc3scnc23)C1", + "CSC[C@H]1CN(Cc2c[nH]c3c(N)ncnc23)C[C@@H]1O", + "CCCCc1ccc(NC(C)=O)c(C)c1", + "CCCN[C@H]1CCc2c(O)cccc2C1", + "CCCN[C@@H]1CCc2c(O)cccc2C1", + "CCC(C)(C)C(=O)N(O)Cc1ccccc1", + "CCCCCCOc1ccccc1C(N)=O", + "Nc1ccccc1CCCCCCC(=O)O", + "CC1CCCC(C)N1Cc1ccc(C(=O)O)s1", + "CCOC(=O)c1c(C2CCCCC2)csc1N", + "O=C(O)[C@H]1[C@@H]2CC[C@@H](C2)[C@H]1NC(=O)[C@@H]1CCCO1", + "COC(=O)C1CCC1C(=O)NC1CC2CCC1O2", + "CCC(C)C(NC(C)=O)c1cc(OC)cc(=O)o1", + "CCN(CCC(=O)O)S(=O)(=O)c1ccc(C)c(C)c1", + "Cc1cccc(CS(=O)(=O)N2CCC(S(C)(=O)=O)C2)c1", + "COC(O)(CC(C)C)C1Oc2cc(C)[nH]c(=O)c2O1", + "Cc1cc(S(=O)(=O)N2CCC(OCC(=O)O)CC2)c(C)s1", + "CN1CCCC1CCSc1ccc(O)cc1", + "CCOP(=O)(OCC)C(C)C(=O)c1ccccc1", + "Cc1nn(CC(=O)N(C)C2CCCC2)c(C)c1Br", + "CC(C(=O)NCCC1CCCC1)n1cc(Br)cn1", + "CCCCNc1nnc(CCn2nc(C)c(Br)c2C)s1", + "CC(C)CCCC(C)NC(=O)c1ccc(Br)o1", + "CN(C)CCN(C)CCc1ccc(Cl)c(Cl)c1", + "CC(C)(C)OC(=O)N1CCN(Cc2cnc(Cl)s2)CC1", + "O=S1(=O)CCC(CN2CC(Cn3cc(Cl)cn3)C2)CC1", + "CCCCS(=O)(=O)N1CCCC(Oc2ncc(Cl)cn2)C1", + "COc1c(O)ccc(C(O)CNC(C)(C)C)c1Cl", + "CC(F)(F)C1(C(=O)N2CC3CCCC3(N)C2)CC1", + "CCc1cc(N2CCN(CC(F)(F)CO)CC2)ncn1", + "CCc1cnc(N2CCN(CC(C)(O)C(F)(F)F)CC2)s1", + "CCCNC(C)C(=O)Nc1ccccc1C", + "OC[C@@H](O)CN1CCN(c2ccccc2)CC1", + "OCC(O)CN1CCN(c2ccccc2)CC1", + "CN(CC1(O)CCCC1)C(=O)CCc1cscn1", + "CC(C)(C)c1ncc(C(=O)NCC2CCCO2)s1", + "Cc1ccsc1CNC(=O)NCC1CCOCC1", + "CSCC1CCC(C(=O)O)(n2cc(C)cn2)CC1", + "CC(C)(C)OC(=O)N1CCC(c2nccs2)CC1", + "Cc1ccc(S(=O)(=O)N[C@H]2CCCC[C@@H]2N)cc1", + "COC(=O)c1c(N)sc2c1CC(C)(C)NC2(C)C", + "Cc1ccc(S(=O)(=O)N[C@@H]2CCCC[C@H]2N)cc1", + "O=S(=O)(c1cccs1)N1CCCN(C2CCC2)CC1", + "CC(=O)NCC(c1ccc(C)o1)N1CCOCC1", + "COCC1CCN(C(=O)CCc2ccon2)CC1", + "OCC1CN(Cc2cnc(C3CC3)o2)CCC1O", + "Cc1noc(C)c1CC(=O)NC1(CO)CCCC1", + "Cc1noc(C)c1C(=O)NCC1(CO)CCCC1", + "COC1CCN(C2CN(S(=O)(=O)c3cccs3)C2)CC1", + "CCCS(=O)(=O)N1CCN(CC(=O)c2cccs2)CC1", + "O=S(=O)(NCC1(N2CCOCC2)CCC1)c1cccs1", + "Cc1nc(S(=O)(=O)NC(=O)CCC2CCOCC2)sc1C", + "Cc1cc(C)c(S(=O)(=O)N2CCN(CCC(=O)O)CC2)s1", + "Cc1cc(S(N)(=O)=O)sc1C(=O)N(C)CC1CCCOC1", + "COc1cc(C(=O)NC(CCO)C2CCOCC2)on1", + "COC(=O)c1coc(S(=O)(=O)NC2CCCCC2CN)c1", + "COC1(CNC(=O)c2ccoc2)CCN(S(C)(=O)=O)CC1", + "Cc1ncc(S(=O)(=O)N2CCC(O)(C(C)(C)C(=O)O)CC2)s1", + "CCCCNC(=O)NS(=O)(=O)c1ccc(C(=O)OC(C)C)o1", + "Cc1cnn(C2CCN(C(=O)N3CCOCC3)C2)c1", + "Cc1nccc(NC(=O)NC(C)C2CCOCC2)n1", + "Cc1nc(CC2CCN(C(=O)NC3CC3)CC2)no1", + "CC(C)(C)c1ncc(NC(=O)N2CCOCC2)cn1", + "CC(=O)NCC(=O)N1CCCCC1c1ccnn1C", + "CCOc1ccnc(NC2CCC(C(N)=O)CC2)n1", + "Cn1ccc(C(=O)N2CCC(N3CCOCC3)C2)n1", + "Cc1cnc(C(=O)N(C)CCN2CCOCC2)cn1", + "Cn1cc(CC(=O)NC2(C(N)=O)CCCCC2)cn1", + "CCCC1C(=O)NCCN1c1nc(C)cc(OC)n1", + "CCNC(=O)N1CCN(c2cc(OC)ccn2)CC1", + "COC1(C)CCCN(C(=O)Nc2ccnnc2C)C1", + "O=C(NCCc1cnccn1)NC1CCC(O)CC1", + "CC(C)Cn1cc(NC(=O)C2CCNC(=O)C2)cn1", + "CN(C)C(=O)Cn1cc(NC(=O)C2CC2(C)C)cn1", + "Cc1c(NC(=O)[C@]23CNC[C@H]2CCOC3)cnn1C", + "CC(C)(C)c1nsc(NC(=O)N[C@@H]2C=C[C@H](CO)C2)n1", + "CCc1nsc(N2CCC3(CC2)CC(O)CNC3=O)n1", + "Cc1nn2c(S(=O)(=O)NC3CCCCCC3)c(C)nc2s1", + "O=S(=O)(N1CCCC1)N1CC2CN(c3nccs3)CC2C1", + "CSc1nccc(N2CCCN(S(=O)(=O)C3CC3)CC2)n1", + "CSc1nccc(N2CCCC(NS(=O)(=O)C3CC3)C2)n1", + "CSc1nc(C)cc(N2CCN(S(=O)(=O)C3CC3)CC2)n1", + "COc1nccc(NC(=O)NC2CCOC(C)(C)C2)n1", + "O=C(O)CCC1CCCN(C(=O)CCn2cncn2)C1", + "O=C(NS(=O)(=O)C1CCCCC1)c1cn(CC2CC2)nn1", + "CN(C)c1cncc(OC2CCN(S(=O)(=O)C3CC3)C2)n1", + "CN1CCN(CC(=O)Nc2ccc(S(N)(=O)=O)cc2)CC1", + "COc1ccnc(N2CC(CN(C)S(=O)(=O)C3CC3)C2)n1", + "COc1nccnc1N1CCCC(NS(=O)(=O)C2CC2)C1", + "Cn1ccnc(N2CCCC(NS(=O)(=O)C3CC3)C2)c1=O", + "CCC(C)NS(=O)(=O)c1c(C)[nH]c(C)c1-c1nnc(C)o1", + "Cc1nnc(CN2CCOC(C(=O)N3CCSCC3)C2)o1", + "COc1cc(N2CCC(NS(=O)(=O)C3CC3)CC2)ncn1", + "COc1ccnc(N2CCC(N(C)S(=O)(=O)C3CC3)C2)n1", + "Cc1ccc(OC2CCN(C(=O)CN(C)S(C)(=O)=O)C2)nn1", + "CN(CC(=O)N1CCCC(Oc2cccnn2)C1)S(C)(=O)=O", + "CCS(=O)(=O)N1CC2CN(c3cc(=O)n(C)c(=O)[nH]3)CC2C1", + "O=C(Nc1nccs1)N1CCCC1CN1CCCC1", + "CN(C1CCN(c2ncnc3ncn(C)c23)CC1)S(C)(=O)=O", + "CCn1nc(C)c(S(=O)(=O)Nc2cnc(N(C)C)nc2)c1C", + "CC(C)NC(=O)CN1C[C@H]2[C@](C(F)(F)F)(CCCS2(=O)=O)C1", + "CCN(CC)CCNC(=O)c1ccc(N)cc1", + "CC(CNC(=O)c1cocn1)CN1CCCCC1", + "Cc1cc(CN2CCC(CCC(=O)O)C2)n(C)n1", + "Cn1cc(C(=O)NCC2(O)CCCCCC2)cn1", + "CNCC1CCCN1C(=O)CCc1cc(C)on1", + "CC(C)NC(=O)Nc1cc(C2(C)CCCC2)on1", + "CC(C)(C)c1noc(CCC(=O)N2CCCC2)n1", + "Cc1c(C(=O)N2CCCC(C)(O)CC2)cnn1C", + "CC(C)n1ccc(C(=O)NCC2CCCCO2)n1", + "COc1nc(C)cc(N(C)CC2(O)CCCC2)n1", + "COC(=O)C1CCn2c(nnc2CC(C)(C)C)C1", + "COC(=O)C1CCc2nnc(CC(C)(C)C)n2C1", + "COCCN(C)C(=O)C1CC(C)Cc2cn[nH]c21", + "CN1CCN(C)C(CNS(=O)(=O)c2ccccc2)C1", + "O=S(=O)(CCn1cc(C2CC2)nn1)C1CCCCC1", + "Cc1nc(C)c(CN2CCN(S(=O)(=O)C3CC3)CC2)s1", + "Cc1nc(CN2CCC(NS(=O)(=O)C3CC3)CC2)cs1", + "CCN(CCO)c1cc(C(C)(C)C)nc(C(=O)O)n1", + "CO[C@@H]1CCN(C(=O)C(=O)N2CC(N)C3(CC3)C2)C1", + "COCCOC1CCN(C(=O)Cc2cnn(C)c2)C1", + "Cc1nc(CN(C)C(=O)C[C@@H]2CCCC[C@H]2O)no1", + "Cc1nn(C)c(C)c1C(C)C(=O)N1CCS(=O)(=O)CC1", + "CCC1CCc2nc(NC(=O)CN(C)S(C)(=O)=O)sc2C1", + "Cc1csc(C(=O)NCCN2CCN(S(C)(=O)=O)CC2)c1", + "COCC(=O)NCCCN1C(=O)NC2(CCCC2)C1=O", + "COCCN1CC(C(=O)N2CCCNC(=O)C2)CC1=O", + "COCC(=O)N1CCN(C(=O)[C@H]2CCCC(=O)N2)CC1", + "CCN(C1CCCCC1)S(=O)(=O)c1cc(C(=O)OC)n[nH]1", + "CC(C)c1nc(S(=O)(=O)NC(=O)[C@H]2OCC[C@H]2C)cn1C", + "CC1CCC(O)(c2nc(CS(=O)(=O)NC3CC3)no2)CC1", + "CC(C)(C)n1cc(C(=O)NS(=O)(=O)C2CCCOC2)cn1", + "CCCS(=O)(=O)N1CCCC(c2nc(C(=O)O)c(C)[nH]2)C1", + "Cc1noc(C)c1S(=O)(=O)NC1CN(C2CCOCC2)C1", + "CC(C)(C)S(=O)(=O)CC(=O)N1CCCC(c2n[nH]c(=O)o2)C1", + "CC(C)(C)C(=O)Nc1ncc(C2CCNCC2)s1", + "Cn1cc(CN2CCC(C(=O)N3CCCC3)C2)nn1", + "CCNC(=O)N1CCn2c(nnc2C2CCCC2)C1", + "CCNC(=O)N1C[C@@H](c2n[nH]c(C)n2)[C@H](C2CC2)C1", + "CCNC(=O)N1CCCC(c2nnc3n2CCC3)C1", + "CNC(=O)c1ccc(N2CCC(CCN)CC2)nn1", + "CC(C)(C)OC(=O)N1CCN(c2ncc(N)cn2)CC1", + "O=C(CSc1nnnn1C1CCCCC1)N1CCOCC1", + "O=C(C1CN(CCn2nccn2)CCO1)N1CCSCC1", + "COCc1nc(OC)cc(N2CCCN(C(N)=O)CC2)n1", + "CCCc1[nH]nc(C(=O)N2CC(CN)CC2C)c1[N+](=O)[O-]", + "COc1ncnc(N(C)C)c1NC(=O)NC1(C)CCOC1", + "COCCN1CN(C(=O)Nc2nnc(C(C)(C)C)s2)CC1=O", + "CNC(=O)NC(=O)CSc1nnc(CN2CCC(C)CC2)o1", + "CN(CCO)CC(O)Cn1cnc2c1c(=O)n(C)c(=O)n2C", + "O=C(NNC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O)[C@@H]1CCCNC1", + "Cc1cc(C(=O)Nc2nc(N(C)C)n[nH]2)nn1C(C)(C)C", + "CCN(CC)C(=O)CN(C#N)c1nc(OC)nc(N(C)C)n1", + "O=C(O)C1CCC(NC(=O)C2CCCC2)CC1", + "CC(C)(C)NCC(O)c1ccc(O)c(CO)c1", + "CC(C)(C)NC[C@H](O)c1ccc(O)c(CO)c1", + "CCC/C=C/C=C/CC(CC(=O)O)NC(C)=O", + "CC1CCCN(C(=O)C2CCCOC2)C1C(=O)O", + "O=C(O)C1CCCC(C(=O)NCC2(CO)CC2)C1", + "O=C(O)CC1CCN(C(=O)CC2CCCO2)CC1", + "C=CC[C@@]1(C(=O)O)CCCN1C(=O)OC(C)(C)C", + "CCN(CC(O)CS(=O)(=O)O)c1cc(OC)cc(OC)c1", + "CC(C)C(=O)N1CCCN(C(=O)NC(C)C(F)(F)F)CC1", + "CCOC(=O)C1CC(F)CN(C(=O)OC(C)(C)C)C1", + "CCS(=O)(=O)NCC1CCN(Cc2ccsc2)CC1", + "O=C(O)CCC1CCN(C(=O)NC2CCCC2)C1", + "CN1CCN(C(=O)CC2(C(=O)O)CCCC2)CC1", + "CC1CCCCN1C(=O)N(CCC(=O)O)C1CC1", + "O=C(NCCC(=O)N1CCOCC1)C1CCCC1", + "CC1CCCC(O)(CNC(=O)C2CCC(=O)N2)C1", + "CCC1(CC)NC(=O)N(CC2CCCOC2)C1=O", + "CC(C)(C)OC(=O)N1CCC2(CCC(=O)N2)CC1", + "CC(C)(C)OC(=O)N1CCCC2(CCC(=O)N2)C1", + "CC(C)(C)OC(=O)N1CCCCC12CCNC2=O", + "CC(C)(C)OC(=O)N1CCC2(CCNC2=O)CC1", + "C=CC(=O)N1CCCC(NC(=O)OC(C)(C)C)C1", + "CC(C)(C)OC(=O)N1CCCC2(CNC(=O)C2)C1", + "CN(C(=O)N1CCCC(C(=O)O)C1)C1CCOCC1", + "COC(=O)C1CNCC12CN(C(=O)OC(C)(C)C)C2", + "CC(=O)N1CCCCC1C(=O)NCC1(S(C)(=O)=O)CC1", + "CC(C)(C)OC(=O)N1C[C@H](O)C[C@H]1C(=O)N1CCSC1", + "CC(C)(C)OC(=O)N1C[C@@H](O)C[C@H]1C(=O)N1CCSC1", + "O=C(CC1CCS(=O)(=O)C1)NNC(=O)C1CCCCC1", + "CC(C)c1cc(NC(=O)C2(C)CCCNC2)n[nH]1", + "CCc1cc(N2CCC(O)(CN(C)C)C2)ncn1", + "CC(=O)NCc1cn(CC2CCC(C)CC2)nn1", + "CC(=O)NCC1CCCN(C)C1c1cnn(C)c1", + "CC1CN(Cc2nnc(C3CC3)n2C)CCC1O", + "CCN(C(=O)Nc1c(C)nn(CC)c1C)C1CC1", + "CCN1CCCC(CNC(=O)c2ccn(C)n2)C1", + "Cc1cc(NCCCN2CCOCC2)nc(C)n1", + "CC(=O)N[C@H]1CCCC[C@H]1Cc1nn(C)c(=O)n1C", + "CC(=O)N1CCN(C(C)c2nc(C(C)C)no2)CC1", + "CCCC1(CO)CCCN1C(=O)C(C)n1cncn1", + "CC(C)Cn1cc(NC(=O)NC2(C)CCOC2)cn1", + "Cc1nc(C(C)(C)NC(=O)NCC2CCCC2)no1", + "CC(C)CC(O)CNC(=O)Cn1cc(C2CC2)nn1", + "CC(C)(C)n1cc(C(=O)NCC2CCCCO2)nn1", + "CCN(CC1CCCO1)C(=O)Nc1cc(C)nn1C", + "CC(C)(C)C1CCC(CC(=O)O)(n2cnnn2)CC1", + "CC(C)(C)OC(=O)N1CCCCC(c2cn[nH]n2)C1", + "CC(C)(C)OC(=O)N1CCN(Cc2csc(N)n2)CC1", + "CS(=O)(=O)N1CCN(c2nc(C3CCCCC3)ns2)CC1", + "CN1C(=O)C2(CCCNC2)N=C1NC(=O)OC(C)(C)C", + "COc1nn(C)cc1C(=O)N1CCN(CC(C)O)CC1", + "CN/C(=C\\[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1", + "Cn1cc(S(=O)(=O)NCC2(N3CCOCC3)CCC2)cn1", + "Cc1ccc(OCC2CCN(S(=O)(=O)N(C)C)CC2)nn1", + "CCOCCNS(=O)(=O)c1cccc(N(C)CC(=O)NC)n1", + "CCOCC(=O)N1CCCN(S(=O)(=O)c2cnn(C)c2)CC1", + "CN(CC(=O)Nc1cnn(CC2CCOCC2)c1)S(C)(=O)=O", + "CCOC(=O)N1CCCN(S(=O)(=O)c2cn(C)c(C)n2)CC1", + "CN[C@@H]1CCN(c2cc(NCC3CC3)nc(N)n2)C1", + "[N-]=[N+]=NCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21", + "C[C@@H](O)[C@H](N)c1nnc([C@H](CCC(N)=O)NC(=O)N[C@@H](CO)C(=O)O)o1", + "CCCNc1nc(SCCC)nc2c1cnn2CCN", + "COCC(C)n1ccc(NC(=O)CC(C)(C)C)n1", + "CC(C(=O)O)N1CCN(C(C)C(=O)NC2CC2)CC1", + "CN1CCC(N2CCC(NS(=O)(=O)C3CC3)CC2)C1=O", + "CCCS(=O)(=O)N1CCN(Cc2c(C)noc2C)CC1", + "Cc1noc(C)c1CN1CCCC(N(C)S(C)(=O)=O)C1", + "O=C1NCCCC1N1CCCN(S(=O)(=O)C2CC2)CC1", + "CN=C1SC(CC(=O)NCCCOC(C)C)C(=O)N1C", + "CCCS(=O)(=O)N1CCN(c2cc(N(C)C)cnn2)CC1", + "CO[C@H]1C[C@@H](CO)N(C(=O)C2CCCOCC2)C1", + "CCC(C(=O)OC)C(=O)N1CCC(C)C(OC)C1", + "COC(C)CCC(=O)N1CCCC(C)(C(=O)O)C1", + "CCC1(CO)CCN(C(=O)C2COCCO2)CC1", + "COC(=O)C1(C)CCCN(C(=O)OC(C)(C)C)C1", + "CC(C)(C)OC(=O)N1CCCC(CCC(=O)O)C1", + "COC(=O)C[C@@H]1CCCN(C(=O)OC(C)(C)C)C1", + "COC1CC(N(C)C(=O)C2(S(C)(=O)=O)CCCC2)C1", + "COC(=O)[C@]1(CNC(=O)CC(C)(C)C)C[C@H]1S(C)(=O)=O", + "CCN1CCC(N2CCC(C(=O)O)CC2)CC1", + "CC(C)(C)OC(=O)N1CCC2NCCCC2C1", + "CC(C)(C)OC(=O)N1CCCC12CCCNC2", + "COC1CCCN(C(=O)NCCC2(O)CCC2)C1", + "COC1CC(N(C)C(=O)NCC2CCCOC2)C1", + "CC(C)(C)OC(=O)N1CCC2(CC1)CNCCO2", + "CC(C)(C)OC(=O)N1CCC2(CC1)C[C@H](N)CO2", + "CC(C)(C)OC(=O)N1CCC2(CC1)CC(N)CO2", + "O=C1CC(CNS(=O)(=O)CCC2CCCCC2)CN1", + "CS(=O)(=O)CC(=O)N1CCCC1CN1CCCCC1", + "CSCC[C@H](NC(=O)N1CC(C)CC(C)C1)C(=O)O", + "CC(C)OC(C)(C)CS(=O)(=O)NCC(C)c1nccs1", + "O=S(=O)(NCC1(N2CCOCC2)CCSCC1)C1CC1", + "CC(C)(C)OC(=O)N1CCC(C[C@@H](N)C(=O)O)CC1", + "CCOC(=O)CC1CN(C(=O)OC(C)(C)C)CCN1", + "CC1CC(C(=O)NC2CCCN(S(C)(=O)=O)C2)CCO1", + "COCC1(C(=O)N2C[C@H](CS(N)(=O)=O)[C@@H](C)C2)CCC1", + "O=S(=O)(NC1CCCN(CC2COCCO2)C1)C1CC1", + "NC(=O)NCCC(=O)N1CCN(C2CCCC2)CC1", + "CC(C)C[C@H](NC(=O)[C@@H]1CCCN1)C(=O)NCC(N)=O", + "CC(C)(C)OC(=O)N1CCN(CC2CNC2)CC1", + "O=S(=O)(N1CCNCC1)N1CCCCC1C1CCC1", + "CN1CCN(C(=O)CCN2CCCS2(=O)=O)C(C)(C)C1", + "CC1(C)COCCN1CCNC(=O)N1CCS(=O)(=O)CC1", + "NS(=O)(=O)N1CCC(C(=O)NC2CCC(CO)CC2)CC1", + "CCCCS(=O)(=O)NCCNc1cc(NCC)nc(C)n1", + "CC(C)CN(C(=O)C1CCS(=O)(=O)CC1)C(C)C", + "CC1CCN(S(=O)(=O)N(C)CC2(O)CCCC2)CC1", + "O=C(CCCCCCCC(=O)NCCO)NCCO", + "CC1CCN(C(=O)N2CCN(S(=O)(=O)N(C)C)CC2)CC1", + "CCN(CC)C(=O)NCC1(COC)CCNCC1", + "FC(F)(F)c1nnc2sc(-c3ccc4ccccc4n3)nn12", + "Brc1ccccc1-c1nnc2sc(-c3ccco3)nn12", + "Brc1ccc(-c2ccnc3nc(-c4ccco4)nn23)s1", + "O=c1cc(-c2cccs2)oc2ccc(Br)cc12", + "FC(F)(F)c1cc(-c2cncc(-c3nn[nH]n3)c2)ccc1Cl", + "O=C(Nc1nccs1)c1c(O)c2cc(Cl)ccc2oc1=O", + "Clc1cccc(-c2nnc3sc(-c4cnccn4)nn23)c1", + "Cc1nnsc1-c1nn2c(-c3cccc(C(F)(F)F)c3)nnc2s1", + "Clc1ccc2nc(-c3cccc(Br)c3)[nH]c2c1", + "O=c1[nH]cccc1-c1nc(-c2ccccc2Br)no1", + "Oc1ccc(-c2nc3cc(O)cc(Br)c3o2)cc1", + "O=C1CN=C(c2ccccc2Cl)c2cc(Cl)sc2N1", + "CSc1cc(-c2ccc(Cl)cc2Cl)[nH]c(=O)c1C#N", + "O=C(Cn1nc2ccc(Cl)nn2c1=O)c1ccc(Cl)cc1", + "O=[N+]([O-])c1ccc2nc(-c3ccc(Cl)cc3)[nH]c2c1", + "Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12", + "Fc1cccc(F)c1Nc1nc(-c2ccoc2)cs1", + "O=c1cc(O)[nH]c2nc(Nc3cccc(C(F)(F)F)c3)sc12", + "COC(=O)c1cnn2c(C(F)(F)F)cc(-c3ccco3)nc12", + "Cc1nnc(Sc2ccnc3cc(C(F)(F)F)ccc23)s1", + "O=C(Nc1nc(-c2ccc(F)cc2)ns1)c1ccn(C(F)F)n1", + "Cc1nnc2sc(=C(O)c3ccc(F)cc3)c(=O)n2c1=O", + "Cc1cc(-c2nn3c(-c4cccc(F)c4)nnc3s2)no1", + "O=C(O)c1c[nH]c2c(ccc3cccnc32)c1=O", + "O=C(O)c1cnc2scc(-c3ccccc3)n2c1=O", + "O=c1nc(-c2ccccn2)sc2ccccc12", + "O=C1Nc2ccc3ncsc3c2/C1=C/c1cnc[nH]1", + "N#Cc1cc(-c2n[nH]c(-c3ccncc3)n2)ccn1", + "O=c1c2ccccc2oc2ccccc12", + "O=c1c2cc(O)ccc2oc2cc(O)cc(O)c12", + "Cc1ccc(-c2nnc(-c3ccc(Br)o3)o2)cc1", + "O=S(=O)(c1ccccc1)n1ccc2cc(Br)cnc21", + "COc1cccc(-c2nnc(-c3ccc(Br)o3)o2)c1", + "Nc1ccc(-c2nc3ccc(Br)cc3s2)cc1", + "O=C1CN(/N=C/c2ncc(-c3ccc(Br)cc3)o2)C(=O)N1", + "Brc1ccc(Nc2nnc(-c3ccncc3)s2)cc1", + "Cn1cc(-c2noc(-c3cc(Br)cc4[nH]c(=O)[nH]c34)n2)cn1", + "O=C(Nc1ncc(Cl)cc1Cl)c1oc(C2CC2)nc1C(F)F", + "O=S(=O)(Nc1nc2cc(Cl)c(Cl)cc2[nH]1)c1ccccc1", + "Clc1cccc(Cl)c1CSc1nnc(-c2ccc[nH]2)o1", + "Clc1cccc(-c2nnnn2Cc2cccnc2)c1Cl", + "Cc1nnc2ccc(C(=O)Nc3cccc(Cl)c3Cl)nn12", + "O=C(NNc1ccccn1)c1cn2cc(Cl)cc(Cl)c2n1", + "O=C(NCc1ccc(Cl)cc1Cl)c1ccc2nncn2n1", + "Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Nn1cnnc1", + "O=C(O)c1cccnc1SCc1ccc(Cl)cc1Cl", + "O=C(Nc1ccc(Cl)cc1)Nc1ccc(Cl)c(Cl)c1", + "Cc1nnc2ccc(C(=O)Nc3ccc(Cl)c(F)c3)nn12", + "COc1cc2sc(NC(=O)c3ccco3)nc2cc1Cl", + "CSc1nc2scc(-c3ccc(Cl)cc3)c2c(=O)[nH]1", + "Cc1cc2sc(NC(=O)c3cccs3)nc2cc1Cl", + "Cc1cc(Cl)cc2sc(NC(=O)c3cccs3)nc12", + "O=C(Cc1ccc(Cl)s1)Nc1nc2ccccc2s1", + "Nc1ccc(Sc2nc3ccccc3s2)c(Cl)c1", + "O=C(Nc1ccc2[nH]c(=O)[nH]c2c1)c1ccncc1Cl", + "O=c1nc(SCc2ccccn2)nc2ccc(Cl)cn12", + "Nc1nc(-c2ccc(Cl)cc2)nn1C(=O)c1cccs1", + "O=C(CSc1nnnn1-c1ccccc1)c1ccc(Cl)s1", + "O=C(Nc1c(F)cccc1F)c1cnc2n(c1=O)CCS2", + "FC(F)Sc1nnc(-c2cccs2)n1-c1ccccc1", + "O=C(O)c1cn(C2CC2)c2cc(F)c(F)cc2c1=O", + "O=C(Cn1ccs/c1=N\\C(=O)C(F)(F)F)c1ccccc1", + "FC(F)(F)c1cccc(-c2nnc3sc(C4CC4)nn23)c1", + "Cc1cc(-c2nnc3sc(-c4cccc(F)c4)nn23)n[nH]1", + "Ic1ccc2nc(-c3ccccc3)cn2c1", + "O=S(=O)(c1ccccc1)n1c(I)cc2cccnc21", + "NC(=O)c1cccc2nc3ccccc3nc12", + "O=C(O)c1cccnc1-n1cnc2ccccc21", + "O=C(O)c1ncccc1-n1ncc2ccccc21", + "O=C(O)c1cnn2c(-c3ccccc3)ccnc12", + "O=C(O)c1cc2nccc(-c3ccccc3)n2n1", + "O=C(O)c1ccc(-n2cnc3ccccc32)nc1", + "Oc1ccc2ccccc2c1N=Nc1nccs1", + "Cc1nc2ccccc2c2nc(NC(=O)c3cnsn3)nn12", + "O=c1c2ccccc2[nH]c2ccccc12", + "Cn1cc(-c2cc3cncc(Br)c3cc2C(F)F)cn1", + "NC(=O)c1cccc2cn(-c3ccc(Br)cc3)nc12", + "O=S(=O)(Nc1cccc2cccnc12)c1cncc(Br)c1", + "Cc1ccc(-c2nnc(NC(=O)c3ccc(Br)s3)o2)cc1", + "Brc1ccc(Nc2nc(-c3ccccc3)cs2)nc1", + "Brc1ccc(-c2nnc(Nc3ccccc3)s2)cc1", + "O=C(Nc1cccc(Br)c1)c1ccc(-n2ccnc2)nn1", + "COc1cc(-c2nc3ccccc3s2)cc(Br)c1O", + "O=C(Nc1cccc(Br)c1)c1ccc2c(c1)OCO2", + "Brc1ccc(CSc2nc3ccccc3o2)cc1", + "Cc1cc(=O)oc2c1c(C)nn2-c1cc(Cl)ccc1Cl", + "Clc1ccc(SCC#CCSc2ccc(Cl)cn2)nc1", + "Clc1ccc2nc(Cl)c(NCc3ccccn3)nc2c1", + "Nc1c(-c2ccc(Cl)cc2Cl)nnn1-c1ccccc1", + "O=C(NCc1ccncc1)c1cn2cc(Cl)cc(Cl)c2n1", + "Cn1c(SCc2c(F)cccc2Cl)nc2ccsc2c1=O", + "Cc1ccn2c(NC(=O)c3cc(F)ccc3Cl)nnc2c1", + "Cc1[nH]nc2c1NC(=O)C(C#N)C2c1c(F)cccc1Cl", + "O=C(NCc1nccnc1-c1ccoc1)c1ccc(Cl)s1", + "O=C(NNc1nc(-c2ccc(Cl)cc2)cs1)c1ccco1", + "COc1ccc2nc(NC(=O)c3cccnc3Cl)sc2c1", + "O=C(CSc1nc2ccccc2s1)N/N=C/c1ccc(Cl)s1", + "N#C/C(=C1\\SCC(c2ccccc2Cl)S1)n1ccnc1", + "N#C/C(=C1/SCC(c2ccccc2Cl)S1)n1ccnc1", + "Cc1cc(-c2nn3c(Cc4ccc(Cl)cc4)nnc3s2)no1", + "S=c1[nH]nc(-c2ccncc2)n1/N=C/c1ccccc1Cl", + "Clc1ccc(C2C=C(c3cccs3)Nc3nnnn32)cc1", + "Nc1c(-c2ccc(F)cc2)nnn1-c1ccccc1F", + "O=C(Nc1cccc(OC(F)F)c1)c1ccc2nccn2n1", + "O=C(NCc1cn(-c2ccsc2)nn1)c1c(F)cccc1F", + "CCn1cnc2c(Nc3cc(F)cc(F)c3)nc(C#N)nc21", + "O=C(Nc1cccc(C(F)(F)F)c1)Nc1cccn2ncnc12", + "Cn1nc(-c2ccc(C(F)(F)F)cc2)nc2c(=O)n(C)c(=O)nc1-2", + "O=C(Cn1nc2ncccn2c1=O)Nc1ccccc1C(F)(F)F", + "Nc1cc(C(F)(F)F)ccc1Sc1ccccc1C(=O)O", + "Nc1ccc(-c2ccc(N)cc2C(F)(F)F)c(C(F)(F)F)c1", + "COc1cccc(-c2nc(-c3ccncc3)no2)c1F", + "Cc1cc(-c2nnc(SCC(=O)c3ccc(F)cc3)o2)no1", + "O=C(O)c1cc(F)ccc1NS(=O)(=O)c1c[nH]c2ncccc12", + "Cn1nnnc1Sc1ncccc1C(=O)Oc1ccc(F)cc1", + "N#Cc1ccccc1OCC(=O)N/N=C/c1ccc(I)o1", + "O=C(CSc1nnc(-c2ccco2)o1)Nc1ccc(I)cc1", + "O=C1Nc2ccccc2/C1=C/c1ccccn1", + "N=C(N)c1cc2ccc(OC(=O)c3cccs3)cc2s1", + "c1cc(-c2csc(Nc3ccc4c(c3)OCO4)n2)co1", + "O=C(O)c1cc(N=Nc2ccc(O)c(C(=O)O)c2)ccc1O", + "Cc1[nH]c(=O)c(C#N)cc1-c1ccc2nccn2c1", + "O=C(Nc1nc2ccccc2[nH]1)c1cccc([N+](=O)[O-])c1", + "Cc1ccc(-c2nnc(CSc3nnc(-c4cccs4)o3)o2)o1", + "O=C1CN(/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)N1", + "Cc1ccc(-c2nnc3sc(-c4ccco4)nn23)cc1", + "Nc1nc2ccc(Oc3ccc4nc(N)sc4c3)cc2s1", + "COc1cccc(-c2nn3c(-c4cccs4)nnc3s2)c1", + "c1ccc(SCc2nnc3sc(-c4ccco4)nn23)cc1", + "c1ccc(OCc2nn3c(-c4cccs4)nnc3s2)cc1", + "O=C(Nc1ccc2cn[nH]c2c1)c1cnn2cccnc12", + "O=c1c2cnn(-c3ccccc3)c2ncn1Cc1csnn1", + "COc1ccccc1-c1nnc2sc(-c3cnccn3)nn12", + "c1ccc(-c2nnc(CSc3ncnc4nc[nH]c34)o2)cc1", + "c1ccc(SCc2nnc3sc(-c4cnccn4)nn23)cc1", + "COc1cc(O)cc2oc3cc(O)ccc3c(=O)c12", + "Cc1cc(O)cc2oc3cc(O)cc(O)c3c(=O)c12", + "COc1cc(O)c2c(=O)c3cc(O)ccc3oc2c1", + "O=C(c1ccc(Cn2cc(Br)cn2)o1)N1N=C(C(F)F)CC1(O)C(F)F", + "O=C1Nc2ccc(Br)cc2C1(O)Cc1ccccn1", + "O=C(NC(=S)N1CCc2ccccc21)c1ccc(Br)o1", + "Cc1nnc(SCC#CCOC(=O)c2ccc(Br)cc2)s1", + "Nc1c(-c2ccc(Br)cc2)nnn1-c1ccccc1", + "Cc1ccc(NC(=O)c2ccc3nccn3n2)c(Br)c1", + "Cc1cc2ncc(NC(=O)c3cccc(Br)c3)cn2n1", + "O=C(Nc1ccc(Cn2cncn2)cc1)c1ccc(Br)o1", + "Brc1ccc(CSc2ccc(-n3cccn3)nn2)cc1", + "Cc1cc(-c2nnc3sc(COc4ccc(Br)cc4)nn23)n[nH]1", + "FC1(F)CN(Cc2ccccc2)Cc2c(Cl)nc(Cl)nc21", + "C/C(=N\\NC(=O)c1ccncc1)c1ccc(Cl)c(Cl)c1", + "O=C(N/N=C/c1cccc(Cl)c1Cl)Nc1ccccc1", + "O=C(NNC(=O)c1ccc(Cl)cc1Cl)Nc1ccccc1", + "O=C1C[C@H](NC(=O)c2cn(-c3ccc(Cl)c(Cl)c3)cn2)CO1", + "Clc1ccc(CNc2cc(-n3ccnc3)ncn2)c(Cl)c1", + "Cc1cc(SCC(=O)Nc2c(Cl)cccc2Cl)n2cnnc2n1", + "O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl", + "Cc1ccc(Cl)c(Nc2ccccc2C(=O)O)c1Cl", + "O=C(O)c1ccc(NCc2cc(Cl)cc(Cl)c2O)cc1O", + "CN(C(=O)C(Cl)Cl)c1ccc(OC(=O)c2ccco2)cc1", + "Cc1oc(-c2ccn[nH]2)cc1S(=O)(=O)Nc1ccc(F)c(Cl)c1", + "Fc1ccc(Nc2ncnc3c2ncn3C2CC2)cc1Cl", + "Cc1ccc2c(Cl)c(C(=O)Nc3cc(C)on3)sc2c1", + "Cc1ccn(S(=O)(=O)c2ccc(Cl)c3ccccc23)n1", + "Cc1ccc2c(Cl)c(C(=O)Nc3nc(C)cs3)sc2c1", + "CCc1cccc2sc(NC(=O)c3ccc(Cl)s3)nc12", + "Cn1c(=O)c2nc(Cl)c(-c3ccccc3)nc2n(C)c1=O", + "COc1ccc(NC(=O)c2ccc3nccn3n2)cc1Cl", + "Nc1ccc(S(=O)(=O)Nc2cnc3c(Cl)cccc3n2)cc1", + "COc1cc(C(=O)Nc2cnn(-c3ccccc3Cl)c2)on1", + "Cc1nccc(C(=O)Nc2ccn(-c3ncccc3Cl)n2)n1", + "Cc1cc(Nc2cc(Cl)nc(Oc3ccc([N+](=O)[O-])cc3)n2)n[nH]1", + "N#Cc1cnc2c(F)cc(F)cc2c1N1CCCC1", + "O=S(=O)(Cc1cc(F)ccc1F)Nc1ccn2nccc2c1", + "O=C1CCC(=O)N1Cc1csc(Nc2c(F)cccc2F)n1", + "O=S(=O)(c1ccc(C(F)(F)F)cc1)N1Cc2cccnc2C1", + "O=c1[nH]c(-c2ccc(C(F)(F)F)cc2)nc2c1CSCC2", + "Cc1n[nH]c(=O)c2nn(-c3cccc(C(F)(F)F)c3)c(C)c12", + "O=C(Cc1ccsc1)NCc1nnc2cc(C(F)(F)F)ccn12", + "NC(=S)N/N=C(/c1ccc(C(F)(F)F)cc1)c1ccccn1", + "Cc1cc(C(F)(F)F)nc(SCc2nc3ccccc3[nH]2)n1", + "FC(F)(F)c1nc2ccccc2n1CCNc1ccc2nnnn2n1", + "O=C(Cn1nc(C(F)F)cc1C(F)F)N/N=C/c1cccc(I)c1", + "O=S1(=O)N=C(SCc2ccc(F)cc2)Nc2ccccc21", + "O=C(NCc1cn(-c2ccc(F)cc2)nn1)c1cccs1", + "Ic1nn(Cc2ccccc2)c2ccccc12", + "Cc1cccc2sc(NS(=O)(=O)c3ccc(I)cc3)nc12", + "Cc1nc(NC(=O)c2ccc3c(c2)OCO3)ccc1I", + "CC(=O)c1nnc(-c2cccs2)n1Nc1ccc(I)cc1", + "O=C(Nc1cc2cc[nH]c2cn1)c1ccccc1", + "COc1ccccc1-c1noc(-c2ccncc2)n1", + "Cc1nccn1-c1cc(C(=O)O)c2ccccc2n1", + "O=C(O)c1c[nH]cc1-c1cnn(-c2ccccc2)c1", + "Cc1nn(-c2ccccc2)c2ncc(C(=O)O)cc12", + "Cn1nc(C(=O)O)c2c(-c3ccccc3)ccnc21", + "O=C1NC(c2ccc([N+](=O)[O-])cc2)Nc2ccccc21", + "c1nc(CCc2nc(-c3ccc4c(c3)OCO4)no2)cs1", + "COC(=O)Nc1nc2ccc(C(=O)c3cccs3)cc2[nH]1", + "COC(=O)c1sc(NC(=O)c2cccnc2)c(C#N)c1C", + "CC(=O)Nc1ccc2nc(NC(=O)c3ccco3)sc2c1", + "COc1ccc2nc(Sc3ncccc3C(=O)O)[nH]c2c1", + "COc1ccc2nc(Nc3ncccc3C(=O)O)sc2c1", + "O=C(NC(=S)Nc1cccnc1)c1ccc2c(c1)OCO2", + "O=C(O)C(Cc1cnc[nH]1)N1C(=O)c2ccccc2C1=O", + "O=C1c2ccccc2C(=O)N1CSCc1cc(=O)[nH]c(=O)[nH]1", + "O=C(N/N=C/c1ccc(O)c([N+](=O)[O-])c1)c1cc(O)cc(O)c1", + "Cc1oc(-c2cccs2)nc1CSc1ncnc2nc[nH]c12", + "O=C(O)c1cncc(-c2ccc3c(c2)CCO3)c1", + "CC1(C)C(=O)NC2=C1C(=O)C(=O)c1ccccc12", + "Cc1cc(=O)n(S(=O)(=O)c2cccs2)c2ccccc12", + "O=C(O)c1occc1CN1C(=O)Cc2ccccc21", + "Cc1ccc(C(=O)c2cc(O)c(O)c([N+](=O)[O-])c2)cc1", + "COC(=O)c1sc(-c2cccs2)cc1NC(=O)/C=C/C(=O)O", + "Cc1ccc(-n2sc3ccccc3c2=O)cc1", + "N#Cc1cccnc1NCCc1ccc(Br)cc1", + "Nc1ncc(Br)cc1-c1ccc2c(c1)CCNC2=O", + "Brc1ccc(CNc2cc(-c3ccco3)[nH]n2)cc1", + "O=C(c1cccc(Br)c1)N1CCc2ncncc2C1", + "Brc1cnc(NCC(c2ccco2)c2ccco2)nc1", + "Cc1noc(-c2cncnc2Nc2ccc(Br)c(C)c2)n1", + "N#Cc1nccnc1N1CCC(Oc2ccncc2Br)C1", + "Cc1cccc(OC(=O)c2cncc(Br)c2)c1C", + "O=C(Nc1ccc2c(c1)CCC2)c1ccc(Br)o1", + "CC(Oc1ccccc1)C(=O)Nc1ncc(Cl)cc1Cl", + "O=C(Nc1nc(-c2ccc(Cl)cc2Cl)cs1)C1CCCO1", + "O=C(Oc1c(Cl)cc(Cl)c2cccnc12)N1CCOCC1", + "O=C(NCCNC(=O)c1ccc(Cl)cc1Cl)c1ccco1", + "Cc1nc(NC(=O)CSc2ccc(Cl)cc2)ccc1Cl", + "S=C(NCc1cccc(Cl)c1)Nc1ccc(Cl)cc1", + "Cc1nc(NCc2ccc(-c3cc(Cl)cc(Cl)c3)o2)n[nH]1", + "Clc1ccc2oc(N3CC(Cn4cc(Cl)cn4)C3)nc2c1", + "O=c1c(Cl)c(N2CCCC2)cnn1-c1ccc(F)cc1F", + "O=C(c1cc(F)c(Cl)cc1F)N1CCCCC1c1ncon1", + "O=C(c1c(F)cccc1F)N1CCN(c2ncc(Cl)s2)CC1", + "N#Cc1cnc(N2CCN(c3ncc(F)cn3)CC2)c(Cl)c1", + "Cc1cc(I)cnc1NC(=O)CSc1ccc(Cl)cc1", + "O=c1nc([C@@H]2CCCN2)[nH]c2c1oc1ccc(Cl)cc12", + "Cn1nccc1-c1ccc(CNC(=O)c2ccc(Cl)s2)o1", + "COc1cc(Nc2ncnc3ccsc23)c(OC)cc1Cl", + "O=C(CNC(=O)c1cccs1)N/N=C/c1cccc(Cl)c1", + "O=C(NCCn1cc(-c2ccoc2)cn1)c1ccc(Cl)s1", + "O=C(Nc1nccs1)C1CC(=O)N(c2cccc(Cl)c2)C1", + "Cc1onc(-c2ccccc2Cl)c1C(=O)NC1=NCCS1", + "Cc1nc(CS(=O)(=O)c2nccn2-c2cccc(Cl)c2)cs1", + "O=C(O)CN(Cc1ccc(Cl)cc1)C(=O)c1ccnnc1", + "O=C(CNC(=O)c1ccc(Cl)cc1)N/N=C/c1ccoc1", + "O=C(NCc1ccco1)c1ccc(Cn2cc(Cl)cn2)o1", + "COc1ccc(Cl)cc1S(=O)(=O)n1nnc2cc(C)ccc21", + "Clc1cnc(NCC(c2ccsc2)c2ccco2)nc1", + "O=C(Cc1ccccc1)NC(=S)Nc1ccc(Cl)cn1", + "OC(CNc1ncc(Cl)cn1)c1csc2ccccc12", + "O=C(NCC(c1cccs1)n1cccn1)c1ccc(Cl)s1", + "O=C(CSC1=NCCS1)Nc1nc(-c2ccc(Cl)cc2)cs1", + "Cn1c(SCc2ccccc2Cl)nnc1-c1cccs1", + "CC(=O)Cn1cnc2c(nnn2Cc2ccccc2Cl)c1=O", + "CC(Sc1nc2c(cnn2-c2cccc(Cl)c2)c(=O)[nH]1)C(N)=O", + "O=C(CCCc1nc(-c2ccc(Cl)cc2)no1)Nc1nncs1", + "COc1cncc(S(=O)(=O)Nc2ccn(-c3ncccc3Cl)n2)c1", + "Cc1cc(Cl)ccc1C(=O)NCc1ccc(C(=O)O)o1", + "O=C(c1ccoc1)N1CC(S(=O)(=O)c2ccc(Cl)cc2)C1", + "COc1ccc(NC(=O)c2cc(=O)c(OC)co2)cc1Cl", + "O=S(=O)(c1cc(F)cc(F)c1)N1CC(Oc2ccncc2)C1", + "COc1ccc(C(F)(F)F)cc1NC(=O)c1cncc(C)n1", + "COc1ncc(C(=O)NCc2ccc(C(F)(F)F)cc2)cn1", + "COc1ncc(C(=O)NCc2ccccc2C(F)(F)F)cn1", + "COc1ccccc1CNC(=O)c1nccc(C(F)(F)F)n1", + "Cc1cc(C)nc(C(=O)Nc2ccc(OC(F)(F)F)cc2)n1", + "O=C1CC(c2nc(-c3cc(OC(F)F)ccc3F)no2)CCN1", + "Cc1cc(C(F)(F)F)nn1CC(=O)Nc1ccc2c(c1)OCO2", + "O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(OC(F)(F)F)cc1)C2", + "N#CC1CCN(c2nc3ccc(C(F)(F)F)cc3s2)CC1", + "Cc1cc(NCc2ccc(C(F)(F)F)cc2)n2ncnc2n1", + "Cn1ncc2c(Nc3cccc(CC(F)(F)F)c3)ncnc21", + "Cn1ncc2c(NCCc3ccc(F)c(F)c3F)ncnc21", + "OC(CNc1ccc2nnc(C(F)(F)F)n2n1)c1ccccc1", + "CN(c1nccc(C(F)(F)F)n1)C1CN(c2nccnc2C#N)C1", + "CCOc1ccc(C(F)(F)F)cc1NC(=O)c1cccs1", + "O=C(NCC(O)(c1ccccc1)C(F)(F)F)c1ccsc1", + "Cc1cc(Nc2ccc(S(F)(F)(F)(F)F)cc2)n2nc(C(C)(F)F)nc2n1", + "OC(CNc1ncc(F)cn1)c1ccc(-c2cccs2)o1", + "Cc1cc(F)ccc1S(=O)(=O)Nc1ccn2nccc2c1", + "Fc1cccc2c1CN(c1ncnc3[nH]ncc13)CC2", + "Cc1nc2nc(NC(=O)c3ccccc3F)[nH]n2c(=O)c1C", + "Cc1cc(-c2nnc(NC(=O)c3ccc(F)cc3)o2)n(C)n1", + "Cc1cc(N)nc(SCc2nnc(-c3ccc(F)cc3)o2)n1", + "C/C(=N\\Nc1nc(-c2ccc(F)cc2)cs1)c1nonc1C", + "O=C(c1ccsc1)N1CC(S(=O)(=O)c2ccc(F)cc2)C1", + "Cc1cc(C)n2nc(-c3ccc(I)cc3)cc2n1", + "COc1ccc(/C=N/NC(=O)c2ccccn2)cc1I", + "c1ccc(Cc2nc3ccccc3[nH]2)cc1", + "Cc1cc(C)c2c(-n3cccc3)c(C(=O)O)sc2n1", + "Cc1sc2ncn(CC(=O)c3cccs3)c(=O)c2c1C", + "CC(=O)c1cccc(NC(=S)NC(=O)c2cccs2)c1", + "Cc1ccc(CSc2nc3[nH]c(O)cc(=O)c3s2)cc1", + "CC(=O)N(c1ccccc1)c1nc(/C=C/C(=O)O)cs1", + "CS(=O)(=O)c1ccc(Nc2nc(-c3ccoc3)cs2)cc1", + "O=C1CCC(N2Cc3ccc(C(=O)O)cc3C2=O)C(=O)N1", + "C1=CCC(c2nc(-c3nccc4[nH]ccc34)no2)C1", + "c1cc(-c2noc(C3CC3)n2)cc(-n2ccnc2)c1", + "Cc1cccc(-c2ccnc3c(C(N)=O)cnn23)c1", + "O=C(NCc1cnc[nH]1)c1cc(-c2ccccc2)no1", + "Cc1[nH]ncc1C(=O)Nc1cccc(-c2cnco2)c1", + "CCOc1ccccc1-c1nc(-c2ccncn2)no1", + "COC(=O)c1[nH]ncc1NC(=O)c1ccc2cc[nH]c2c1", + "O=C(CSc1ncccn1)N/N=C/c1ccc2c(c1)OCO2", + "C=CCn1c(=O)c2ccccc2n2c(SCC(=O)O)nnc12", + "Cc1ncc(C(=O)NS(=O)(=O)c2cnn(-c3ccccc3)c2)s1", + "Cc1noc(C2CN(C(=O)c3cc(-c4ccco4)on3)C2)n1", + "Cc1ccc(NC(=S)Nc2ccc3nsnc3c2)cc1", + "Cc1nnnn1-c1cccc(NC(=O)c2ccc(=O)[nH]c2)c1", + "Cc1nc(-c2cccc(NC(=O)c3ccc(=O)[nH]n3)c2)n[nH]1", + "Nc1nccnc1C(=O)Nc1cccc(N2C(=O)CNC2=O)c1", + "Nc1nc(=O)c2nc(CNc3ccc(C(=O)O)cc3)cnc2[nH]1", + "Cn1nnc(NC(=S)NC(=O)c2cccc3ccccc23)n1", + "Cn1nnc(NC(=S)NC(=O)c2ccc3ccccc3c2)n1", + "O=C(NC1CN(c2ncnc3ccsc23)C1)c1cnccn1", + "Cc1cc2cc3c(C)cc(=O)oc3c(C)c2o1", + "COc1cc(/C=C/c2ccccc2)oc(=O)c1", + "CC1(C)C=Cc2cc3ccc(=O)oc3cc2O1", + "CC(C(=O)O)c1ccc(C(=O)c2ccccc2)s1", + "Oc1cc(O)cc(/C=C/c2c(O)cccc2O)c1", + "COc1cc(/C=C/c2ccc(O)cc2)oc(=O)c1", + "COc1c2occc2c(OC)c2c(=O)cc(C)oc12", + "CN1c2ccc(F)cc2N(CCNC(=O)c2cc(Br)cs2)S1(=O)=O", + "Cc1nc(NC(=O)Cc2ccccc2)ccc1Br", + "Cc1cccc(NC(=O)Cc2ccc(Br)cc2)n1", + "Cc1ccc(C(=O)NCc2cccnc2)cc1Br", + "Cc1ccccc1CC(=O)Nc1ccc(Br)cn1", + "COc1ccccc1C(=O)Nc1ccc(Br)c(C)n1", + "CCOC(=O)c1nn(-c2cccc(Br)c2)c(=O)cc1OC", + "O=C(Nc1cccc(N2CCCS2(=O)=O)c1)c1ccc(Br)o1", + "CCOc1ccc(-n2nc3ccc(N)c(Br)c3n2)cc1", + "O=C(NC1CN(c2ccccn2)C1)c1cncc(Br)c1", + "Cc1c(CC(=O)NS(=O)(=O)c2cc(Br)cc(C#N)c2)cnn1C", + "CCc1cc(S(=O)(=O)Nc2ncnn2-c2ncccn2)ccc1Br", + "Nc1ccc(CCc2ccc(Cl)c(Cl)c2)cc1", + "Cc1ncnc(C(=O)NCc2ccc(Cl)cc2Cl)c1C", + "O=C(c1ccc(Cl)cc1Cl)N1CC(Cn2ccnc2)C1", + "O=C(NCCc1ccncc1)Nc1ccc(Cl)c(Cl)c1", + "COc1cc(OC)nc(NC(=O)Cc2c(Cl)cccc2Cl)n1", + "S=C(NCCc1ccccn1)Nc1ccc(Cl)c(Cl)c1", + "O=C(NCCSCc1c(Cl)cccc1Cl)c1ccco1", + "O=C(NC1CCCC1)c1sc2cc(Cl)ccc2c1Cl", + "FC(F)(F)C1CCN(c2cnc3cc(Cl)ccc3n2)CC1", + "Cc1nn(Cc2ccccc2Cl)c(C)c1NC(=O)C(F)(F)F", + "C[C@@H](Nc1nc(N[C@H](C)C(F)(F)F)nc(-c2cccc(Cl)n2)n1)C(F)(F)F", + "O=C1CCCC(Cc2nc(-c3ccc(Cl)cc3F)no2)N1", + "COCCn1cnc2c(Nc3ccc(Cl)c(F)c3)ncnc21", + "Cc1cc(OC2CN(C(=O)c3ccc(Cl)s3)C2)ccn1", + "O=C(CSCc1ccccc1Cl)N/N=C/c1ccco1", + "Cc1ccc(Cl)cc1S(=O)(=O)N1Cc2cccnc2C1", + "CC(Oc1ccc(Cl)cc1)C(=O)N/N=C/c1ccsc1", + "CCOc1ccccc1/C=N/NC(=O)c1ccc(Cl)s1", + "CCc1cc(C(=O)Nc2ccc(Cl)cc2O)cc(=O)[nH]1", + "O=C(O)[C@H]1CCCCN1C(=O)c1sc2ncccc2c1Cl", + "COc1ccc2c(Cl)c(C(=O)NNC(=O)C3CC3)sc2c1", + "NS(=O)(=O)c1ccc(CNC(=O)c2ccccc2Cl)cc1", + "CC(=O)c1cc(Cl)ccc1Oc1cc(=O)n(C)c(=O)n1C", + "O=C(O)CN(Cc1ccccn1)S(=O)(=O)c1cccc(Cl)c1", + "O=C(O)CC(NS(=O)(=O)c1cccnc1)c1cccc(Cl)c1", + "Cc1cc(S(=O)(=O)NCc2cc(Cl)ccn2)ccc1C(=O)O", + "O=C(CSc1ccc(Cl)cc1)Nc1nc2c(s1)CCC2", + "O=C(N/N=C/c1ccc(Cl)s1)c1csc2c1CCCC2", + "Cc1cnc(N2C(=O)C(C)SC2c2ccc(Cl)cc2)s1", + "Cn1c(SCc2ccccc2Cl)nc2c(c1=O)SCC2", + "Cc1ccc2c(c1)C(=O)N(C)c1cnc(Cl)nc1N2C", + "Cn1c(=O)c2c(ncn2Cc2ccccc2Cl)n(C)c1=O", + "Cn1cnc2c1c(=O)n(Cc1ccccc1Cl)c(=O)n2C", + "COc1ccc(-c2ccc(CNn3cnnc3)o2)cc1Cl", + "Cc1cc(C)n2nc(S(=O)(=O)Cc3ccc(Cl)cc3)nc2n1", + "O=C(CN1CCN(c2cccc(Cl)c2)C1=O)Nc1nccs1", + "CCc1nnc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cn12", + "Cc1nnc(NC(=O)C2CC(=O)N(c3ccc(Cl)cc3)C2)s1", + "Cc1nn(C)c(C(=O)NNC(=O)c2ccc3c(c2)OCO3)c1Cl", + "CCn1ccc(C(=O)Nc2nc3c(C)cc(Cl)cc3s2)n1", + "CC(=O)N(CCn1cccn1)c1nc2c(Cl)cccc2s1", + "Cc1cc(C)n2c(SCc3ccccc3Cl)nnc2n1", + "CN(c1ncc(C#N)cc1Cl)C1CN(c2cnccn2)C1", + "CNc1nc(Nc2ccc(C)c(Cl)c2)c2nccnc2n1", + "O=C(CCn1cnnn1)Nc1cc(-n2cccc2)ccc1Cl", + "Clc1ccc2ncnc(N3CCN(c4cnsn4)CC3)c2c1", + "O=C(NCC1CCCO1)c1nnc(-c2c(F)cccc2F)s1", + "CCSc1ncc(C(=O)c2c(OC)ccc(F)c2F)c(N)n1", + "O=S(=O)(NC1CN(c2ccccn2)C1)c1cc(F)cc(F)c1", + "CCOc1cc(C(=O)Nc2cccc(OC(F)F)c2)ncn1", + "Cn1c(SCc2cccc(C(F)(F)F)c2)cc(=O)n(C)c1=O", + "Cc1nc(SCC(=O)Nc2cccc(C(F)(F)F)c2)oc1C", + "COC(=O)C(O)(c1c(C)[nH]n(-c2ccccc2)c1=O)C(F)(F)F", + "Cc1nc(CCNC(=O)c2ccc(C(F)(F)F)cc2)cs1", + "Cc1nnc(N2CC(NC(=O)c3ccccc3C(F)(F)F)C2)s1", + "CN(CCc1ccncc1)c1ccc2nnc(C(F)(F)F)n2n1", + "Cn1nc(C(F)(F)F)c2cc(C(=O)NCCn3cccn3)cnc21", + "CNc1cc(=O)n(C2CC2)c(=O)n1-c1ccc(I)cc1F", + "O=C(NC1CCOC1)c1cc(F)cc2cccnc12", + "Cc1cc(F)c(C(=O)O)cc1-n1cnc(C2CC2)c1", + "Cc1noc(C)c1CC(=O)Nc1ccc(F)c(C(=O)O)c1", + "COC(=O)c1sc(NC(=O)COc2ccccc2F)nc1C", + "O=C(O)[C@@H](Cc1ccc(O)cc1)NS(=O)(=O)c1cncc(F)c1", + "O=C(NNC(=S)Nc1ccc(F)cc1)Nc1ccccc1", + "Fc1cnc(N2CCN(c3ncnc4sccc34)CC2)nc1", + "Fc1cnc(N2CCN(c3nc4cnccc4s3)CC2)nc1", + "N#Cc1ccc(C2CCCc3cncn32)cc1", + "Cc1nsc2ncn(Cc3ccc(CO)cc3)c(=O)c12", + "Cc1ccc(S(=O)(=O)n2c(N)nc3ccccc32)cc1", + "COc1cccc(-c2cc3nc(SC)n(N)c(=O)c3s2)c1", + "Cc1cc(C(N)=O)c(NC(=S)NC(=O)c2ccccc2)s1", + "O=S1(=O)N=C(Nc2nc3c(s2)CCCC3)c2ccccc21", + "Cc1cccc(C(=O)NNC(=S)NC(=O)c2cccs2)c1", + "Cc1nccc(C(=O)Nc2ccc3c(c2)OCCO3)n1", + "CCOC(=O)c1sc2nnc(SCC(=O)c3cccs3)n2c1C", + "O=C(O)Cn1ccc(NC(=O)c2ccc3c(c2)CCO3)n1", + "NCc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O", + "Cc1cc(=O)nc(SCC(=O)Nc2ccc3c(c2)OCO3)[nH]1", + "COc1ncc(NC(=O)c2ccc3c(c2)OCO3)c(OC)n1", + "Cc1cc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)no1", + "O=c1c2c([nH]n1-c1nc3ccccc3s1)CCCC2", + "O=C(NCCn1ccc(-c2ccsc2)n1)c1ccsc1", + "O=C(CCn1cccc1)Nc1nc(-c2cccs2)cs1", + "O=C(NCCn1ccc(-c2cccs2)n1)c1cccs1", + "Cc1nc(CSc2ncnc3sc4c(c23)CCC4)cs1", + "c1ccc(-n2ccc(CNc3cnccn3)n2)cc1", + "CCn1c(NC(=O)c2cnccn2)nc2ccccc21", + "COCc1ncc(-c2noc(-c3ccccc3)n2)c(N)n1", + "O=C(O)c1cn(C2CCN(c3nc4ccccc4s3)C2)nn1", + "COc1ncccc1C(=O)NCc1cn(-c2ccsc2)nn1", + "O=S(=O)(c1cccc2cccnc12)N1CC(n2nccn2)C1", + "CC(=O)CSc1nnc(-c2cnn(-c3ccccc3)c2N)o1", + "Cc1cc(NC(=O)CSc2ncnn2-c2ccccc2)no1", + "COc1cc(NC(=O)Cc2cccs2)cc(-n2cnnn2)c1", + "CCOC(=O)c1nnn2c1nc(SCC(N)=O)c1ccccc12", + "C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\\O)c3csc(N)n3)[C@H]2SC1", + "CC1=Nn2c(nnc2-c2cnn(-c3ccccc3)c2N)SC1", + "Cc1cc(C)n(Cc2nnc3sc(-c4ccncc4)nn23)n1", + "Cn1c(CSc2nc3ncnc(N)c3[nH]2)nc2ccccc21", + "NCc1ccc(-c2cccc(C(=O)O)c2)cc1", + "O=C(NC1c2ccccc2CC1O)c1ccsc1", + "Cc1cc(NC(=O)c2cscc2C)ccc1C(=O)O", + "Cc1cc(NC(=O)c2ccoc2C)ccc1C(=O)O", + "COc1ccc(C)cc1-n1cc(C(=O)O)ccc1=O", + "Cc1cccc(C(=O)O)c1NC(=O)c1ccoc1C", + "COc1ccc2c(OC)c3ccoc3nc2c1OC", + "O=C(O)c1sccc1S(=O)(=O)N1CCCc2ccccc21", + "CC(=O)Oc1ccc(N(C(C)=O)S(=O)(=O)c2cccs2)cc1", + "O=C1N[C@@H]2C(=C[C@H](O)[C@@H](O)[C@H]2O)c2cc3c(c(O)c21)OCO3", + "Fc1ccc(CN2CC(Cn3cc(Br)cn3)C2)cc1F", + "CCc1nc(CNC(=O)c2cc(F)cc(Br)c2C)co1", + "Brc1cccc(CNc2ccnc(C3CC3)n2)c1", + "Brc1ccc(CNc2cc(C3CC3)ncn2)cc1", + "Cc1ccccc1CC(=O)N1CCn2ncc(Br)c21", + "Cc1ncnc(C(=O)NCc2ccc(Br)cc2)c1C", + "Cc1cc(NC(=O)c2ncnc(C)c2C)ccc1Br", + "Cc1cc(C2CCCN2C(=O)c2cncc(Br)c2)on1", + "Cc1cc(C)nc(NC(=O)COc2ccc(Br)cc2)n1", + "O=C(c1ccc(Br)o1)N1CCN(c2ccccn2)CC1", + "O=C(NCc1cccc(Br)c1)c1cn2c(n1)COCC2", + "CN(C(=O)c1ccc(Br)o1)C1CN(c2ccccn2)C1", + "NC(=S)Nn1c(CCC(=O)O)ccc1-c1ccc(Br)cc1", + "O=S(=O)(c1cncc(Br)c1)N1CCC(Oc2ccncc2)C1", + "O=C(CSc1nnc(-c2cccc(Br)c2)o1)N1CCOCC1", + "COc1nccnc1OC1CCN(C(=O)c2ccc(Br)o2)C1", + "Cc1cc(-c2ccc(CNc3nnnn3C)o2)ccc1Br", + "CCN(C(=O)c1ccc(Br)o1)c1cccc(C)c1", + "Cc1cc(C)c(NC(=O)c2ccc(Br)o2)c(C)c1", + "CC(Cc1ccoc1)NC(=O)c1cccc(Br)c1", + "O=C(c1ccc(Br)o1)N(CCc1cccs1)C1CC1", + "O=C(c1ccc(Br)o1)N1CCC(c2cccs2)CC1", + "O=C(NCC1CCCO1)c1cc2cc(Br)ccc2o1", + "O=C(CCc1ccccc1Br)NCc1ccsc1", + "C=CCOC(Cn1ccnc1)c1ccc(Cl)cc1Cl", + "CC(C)C(=O)Nc1ncc(Cc2cccc(Cl)c2Cl)s1", + "Clc1ccc(N2CCC(Nc3cnccn3)C2)cc1Cl", + "Clc1ccc(N2CCN(c3cnccn3)CC2)cc1Cl", + "CC(C(=O)Nc1cc(Cl)ccc1Cl)N1CCn2ccnc21", + "O=c1c(Cl)c(N2CCCCC2)cnn1-c1cccc(Cl)n1", + "CC(Oc1cc(Cl)ccc1Cl)C(=O)N/N=C/c1ccnn1C", + "Cc1noc(C2CN(CC(=O)Nc3ccc(Cl)c(Cl)c3)C2)n1", + "COc1cc(OC)c2c(=O)oc(CC(O)C(Cl)Cl)cc2c1", + "Cc1nccn1CC1CN(c2ncc(C(F)(F)F)cc2Cl)C1", + "COCc1nn2c(CN3C[C@@H](CC(F)(F)Cl)CC3=O)c(C(F)(F)F)nc2s1", + "O=C(Cc1c(F)cccc1Cl)N1CCC(n2nccn2)C1", + "O=C(CCc1c(F)cccc1Cl)N1CC(n2ccnn2)C1", + "CN(C)c1ccnc(CNC(=O)c2c(F)cccc2Cl)n1", + "CCC1(O)CN(C(=O)c2cn(-c3cccc(Cl)c3F)nn2)C1", + "COc1ncc(NC(=O)c2ccc(F)cc2Cl)c(N(C)C)n1", + "Cc1nnc(N2CC(NC(=O)Cc3c(F)cccc3Cl)C2)s1", + "COc1ccc(NC(=O)c2cn3c(n2)COCC3)cc1Cl", + "O=C(COc1ccc(Cl)cc1)NCCn1ncccc1=O", + "Cn1c(SCC(=O)Nc2ccc(Cl)cc2)cc(=O)n(C)c1=O", + "O=C1NCCN1c1cc(NC(=O)C2(C(=O)O)CC2)ccc1Cl", + "O=C(NC1(c2nccs2)CCCC1)c1ncccc1Cl", + "CC(NC(=S)NNC(=O)c1ccc(Cl)s1)c1ccccc1", + "O=C(NCCCNC(=O)c1cccnc1Cl)c1cnccn1", + "CSCCNc1cnn(-c2nc3ccccc3[nH]2)c(=O)c1Cl", + "Clc1ccc(-n2nnc3c(N4CCNCC4)ncnc32)cc1", + "Cc1cc(Cl)ccc1OCCNC(=O)c1cccs1", + "O=C(O)C1CC1C(=O)NC1CCc2c(Cl)cccc21", + "COc1cc(OC)c(NC(=O)Cc2cccs2)cc1Cl", + "O=C(c1ccc(Cl)s1)N1CCC(c2ccsc2)CC1", + "Clc1ccccc1CN1CCc2sccc2C1", + "O=c1c2cc(F)c(F)cc2ncn1CC1(O)CCCC1", + "C=CCC(C)(NC(=O)c1cc2occ(C(=O)O)c2[nH]1)C(F)F", + "O=C(c1ccc(-c2ncn[nH]2)cc1)N1CCOC(C(F)F)C1", + "O=C(Nc1ccc(-c2noc(C(F)F)n2)cc1)N1CCCCO1", + "Cn1ncc2c(NCCO)nc(Nc3ccc(F)c(F)c3)nc21", + "FC(F)c1nnc2ccc(Sc3nnc(C4CCCCC4)o3)nn12", + "CN1CCC(c2nc(-c3cccc(C(F)(F)F)c3)no2)C1", + "COC(C(=O)Nc1cnn(C)c1)c1ccccc1C(F)(F)F", + "O=C1CC2(CCN(C(=O)c3cncc(C(F)(F)F)c3)C2)CN1", + "Cc1cccc(-c2nc(CNC(=O)CCC(F)(F)F)no2)c1", + "O=C1NC(c2ccc(OC(F)(F)F)cc2)=NC12CCNCC2", + "CCCCC(=O)Nc1nnc(-c2ccc(C(F)(F)F)cc2)o1", + "O=C(Cn1nc(C(F)(F)F)cc1C1CC1)NCc1ccco1", + "Cn1c(NCc2cccc(C(F)(F)F)c2)cc(=O)n(C)c1=O", + "CCCSc1nnc(CNC(=O)c2cccc(C(F)(F)F)c2)o1", + "CC(Cn1nc(-c2cccs2)ccc1=O)C(=O)NCC(F)(F)F", + "CN(C)S(=O)(=O)c1ccc(Nc2cccc(C(F)(F)F)c2)nc1", + "Cc1cc(C(=O)NCCn2nc(C(F)(F)F)ccc2=O)c(C)o1", + "O=S(=O)(c1ccccc1OC(F)(F)F)N1CC(Cn2ccnc2)C1", + "O=C1CSC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)=N1", + "Cc1ncsc1CN1CC(Oc2ccnc(C(F)(F)F)c2)C1", + "O=C(NCCn1nc(C(F)(F)F)cc1C1CC1)c1ccsc1", + "FC(F)(F)c1cc(N2CCN(c3ncccn3)CC2)ccn1", + "Cc1nc(NC2CN(c3ccccn3)C2)cc(C(F)(F)F)n1", + "Cc1cc(NC2CN(c3cc(C(F)(F)F)ccn3)C2)ncn1", + "CN(C)c1cnc(C(=O)N(CC(F)(F)F)c2ccccn2)cn1", + "O=C(NC1CCCC1)c1nnn(-c2ccc(C(F)(F)F)cc2)n1", + "FC(F)(F)c1nc(CNc2ncnc3nc[nH]c23)c2n1CCCC2", + "O=C(O)C12CN(Cc3ccccc3)CC1(C(F)(F)F)C2", + "CCN(CC)c1ccc2c(C(F)(F)F)cc(=O)oc2c1", + "O=C1CCC[C@H](C(=O)NCc2ccc(F)cc2C(F)(F)F)N1", + "Cn1c(C(F)(F)F)nn(CCNC(=O)Cc2ccc(F)cc2)c1=O", + "Cc1cc(C(F)(F)F)nc(N2CCN(c3ncncc3F)CC2)n1", + "O=C(CSc1nnc(-c2ccccc2F)o1)N1CCCC1", + "CCNC(=O)c1nc(C(=O)NCc2ccccc2F)cs1", + "Cc1nn(C)c(C)c1C(=O)Nc1ccc(F)c(C(=O)O)c1", + "CS(=O)(=O)N(CC(=O)Nc1cccnc1)c1cccc(F)c1", + "CSc1nnc(C)c(=O)n1COC(=O)COc1ccccc1F", + "Cc1c(CNc2ncnc3ccc(F)cc23)cnn1C", + "CC(C)Oc1ccc(-c2[nH]nc3ncnc(N)c23)cc1F", + "Cc1cc(F)ccc1-c1nc(C(C)(C)C(=O)O)cs1", + "O=C(CSc1ccc(F)cc1)NCC(O)c1ccsc1", + "O=C(NC1(CO)CCOC1)c1cc(F)cc2ccoc12", + "CC1Cc2ccccc2N1C(=O)c1nn(C)cc1I", + "c1ccc2c(CC3=NCCN3)cccc2c1", + "C#CCN(C)Cc1ccc(O)c2ncccc12", + "CC(C)(C(=O)c1cccnc1)c1cccnc1", + "O=C(O)C1CCC1n1cc(-c2ccccc2)cn1", + "CC(=O)Nc1ccc(C(=O)CSc2nc(C)cs2)cc1", + "O=C(c1cccs1)N1CCN(C(=O)c2cccs2)CC1", + "CCOc1ccccc1C1SCC(=O)N1c1nccs1", + "O=C(O)c1coc(N2CCC(c3ccccc3)C2)n1", + "O=C(NC1(C(=O)O)CCC1)c1cc2ccccc2[nH]1", + "COc1ccc2[nH]c(=O)c(C(=O)NC3CC3)cc2c1", + "O=C(O)Cn1ccc2cc(NC(=O)C3CC3)ccc21", + "Cn1cc(C(=O)NC2(C(=O)O)CC2)c2ccccc21", + "O=C(O)c1ccc2c(=O)n3c(nc2c1)CCCCC3", + "O=C(O)[C@@H]1CCO[C@H]1c1nccn1-c1ccccc1", + "Cc1cc(NC(=O)c2cccn2C)ccc1C(=O)O", + "O=C(NS(=O)(=O)Cc1cccc2cccnc12)C1CC1", + "COc1ccccc1C(=O)Nc1nc2c(s1)COCC2", + "CC(=O)Nc1ccc(NS(=O)(=O)c2ccccc2)cc1", + "COc1ccc(NC(=S)NC(=O)c2cccs2)cc1OC", + "CC(=O)NC(Cc1c[nH]c2ccccc(=O)c12)C(=O)O", + "CN1C(=O)CCC(N2Cc3ccc(O)cc3C2=O)C1=O", + "CC(=O)NC(Cc1cc(=O)[nH]c2ccccc12)C(=O)O", + "CCOC(=O)c1ccc(-c2ncc(C(=O)OCC)s2)nc1", + "COC(=O)c1ccccc1SCC(=O)Nc1cc(C)on1", + "O=S(=O)(NCc1ccncc1)c1ccc2c(c1)OCCO2", + "COc1ccccc1OCC(=O)NNC(=O)c1cccs1", + "Cc1nc(SCC(=O)Nc2ccc3c(c2)OCO3)oc1C", + "Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1", + "CCOC(=O)c1c(NC(=O)c2cccs2)sc(C(N)=O)c1C", + "C/C(=N\\NS(=O)(=O)c1ccccc1)c1c(O)cc(C)oc1=O", + "Cc1cc(CNC(=O)c2cc3ccccc3[nH]2)n[nH]1", + "Nc1nc(C2CC2)ncc1C(=O)Nc1ccccc1", + "Cc1ccncc1Nc1nc(CN2C(=O)CCC2=O)cs1", + "CCCCSc1nc(=O)c2nc3ccccc3c(=O)n2[nH]1", + "Cc1ccc(N2CC(C(=O)Nc3nncs3)CC2=O)cc1", + "COc1ccc(C)c2sc(NC(=O)c3ccn(C)n3)nc12", + "Cc1ccc(SCC(=O)NC(=O)Nc2ccccc2)nn1", + "Cc1ccnc(NC(=O)CC2CSc3nccc(=O)n32)c1", + "Cn1c(=O)c2c(NCc3cccs3)ccnc2n(C)c1=O", + "Cn1cc(C(=O)N(Cc2ccoc2)Cc2cccs2)nn1", + "O=C(CC1CSc2nccc(=O)n21)NCc1cccnc1", + "COc1ccc(OCCSc2ncnc3nc[nH]c23)cc1", + "CCOc1ccc2nc(NC(=O)c3ccnn3C)sc2c1", + "O=C(NOCc1cccnc1)c1cc(=O)[nH]c(C2CC2)n1", + "COc1cc2c(cc1CNc1n[nH]c(C)c1C#N)OCO2", + "O=C(NCCCn1ccnc1)c1cc(-c2ccco2)on1", + "Cc1nc2cccc(N)c2c(=O)n1C1CCC(=O)NC1=O", + "Cc1ncc(CO)c(/C=N/NC(=O)c2ccncc2)c1O", + "COc1nc(-c2ccnc(NC(=O)C3CC3)c2)sc1C(N)=O", + "COc1ncccc1C(=O)N1CCN(c2nccs2)C(=O)C1", + "Cn1cc(S(=O)(=O)NCc2cccnc2-c2ccco2)cn1", + "CCOc1ccccc1S(=O)(=O)Nc1cnc2ccnn2c1", + "Cc1cc(=O)n2nc(CN3CCc4sccc4C3)sc2n1", + "Cc1csc(NC(=O)CN(C)c2nc3ccccc3s2)n1", + "Cn1c(=O)c2c(ncn2CC(=O)Nc2ccncc2)n(C)c1=O", + "Cc1nc(-n2cccc2)sc1C(=O)N1CC(n2ccnn2)C1", + "O=C(NCCNc1ccc(-n2cccn2)nn1)c1cccs1", + "c1coc(-c2ccc(N3CCN(c4nncs4)CC3)nn2)c1", + "Cc1sc(-n2cnnn2)c(C(=O)NCc2ccccn2)c1C", + "c1cc(-c2csc(N3CCOCC3)n2)cc(-n2cnnn2)c1", + "CN1CCc2nc3sc(C(=O)Nc4nncs4)c(N)c3cc2C1", + "CC(=O)Nc1nc(CSc2nnc(-c3ccncc3)n2C)cs1", + "Cn1c(Cc2ccccc2)nnc1SCC(=O)Nc1nncs1", + "Cc1ccc(-c2nnc(SCC(=O)Nc3nccs3)n2N)cc1", + "Cc1cc(SCc2cnn(C)n2)nc(-c2ccccn2)n1", + "Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)Cn4cnnn4)[C@H]3SC2)s1", + "CC(C)Cc1cc(-c2nn3c(-c4cnccn4)nnc3s2)n[nH]1", + "COC1=CC(=O)O[C@@H](/C=C/c2ccccc2)C1", + "CC(C)=CCc1cc2ccc(=O)oc2cc1O", + "CC1(C)CCc2c(ccc3ccc(=O)oc23)O1", + "CC1(C)Oc2cc3oc(=O)ccc3cc2C[C@@H]1O", + "CC(C)(O)[C@@H]1Cc2cc3ccc(=O)oc3cc2O1", + "COC1=CC(=O)O[C@@H](/C=C/c2ccccc2)[C@@H]1O", + "CC(C)=CCOc1cc2oc(=O)ccc2cc1O", + "CC(C)(O)[C@H]1Cc2cc3ccc(=O)oc3cc2O1", + "CC1(C)Oc2cc3oc(=O)ccc3cc2CC1O", + "CC1(C)Oc2ccc3ccc(=O)oc3c2C(O)C1O", + "COc1cc2cc(C(=O)CCC(=O)O)sc2cc1OC", + "COc1cc(OC)c2c(=O)cc(CCC(=O)O)oc2c1", + "COc1cc(OC)c2c(=O)oc(CC(O)C(=O)O)cc2c1", + "Cc1nn(CCC(=O)Nc2ccc(F)cc2)c(C)c1Br", + "COC(C)(CNc1ncc(Br)cn1)c1ccccc1F", + "O=C(N/N=C1\\CC2CCC1C2)c1ccccc1Br", + "COc1ccc(Br)cc1CNCc1ccccn1", + "COc1ccc(Br)cc1CNCc1ccncc1", + "O=C(NC1CC(=O)N(C2CC2)C1)c1ccc(Br)cc1", + "CC(C)(C)OC(=O)Nc1cnc2ccc(Br)cc2c1", + "CC(C)CSc1nc(O)cc(=O)n1-c1ccc(Br)cc1", + "CC1(NC(=O)c2csc(-c3ccc(Br)s3)n2)CCOCC1", + "CC(C)/C(=N\\NS(=O)(=O)c1ccc(Br)cc1)c1cccs1", + "CCOc1ncccc1CN(C)C(=O)c1ccc(Br)o1", + "CCc1c(C)[nH]c(SCc2ccc(Br)cc2)nc1=O", + "CC(NC(=O)C1(c2cccc(Br)c2)CC1)c1ncn[nH]1", + "O=C(c1cccc(Br)c1)N1CCC(n2ccnn2)CC1", + "Cc1cc(C)n(CC(=O)N/N=C/c2cccc(Br)c2)n1", + "CCn1ncc(/C=N/NC(=O)c2cccc(Br)c2)c1C", + "Cc1ccccc1/C=N/NC(=O)c1c(Br)c(C)nn1C", + "Cc1nccn1CC1CN(C(=O)c2cncc(Br)c2)C1", + "Cn1c(N2CC(Cn3cc(Br)cn3)C2)nc2cccnc21", + "COc1ccc(OP(C)(=O)Nc2cccc(Br)c2)cc1", + "CCOc1c(Cl)cc(C(=O)Nc2nnc(C(C)C)s2)cc1Cl", + "CS(=O)(=O)N1CCN(c2nc(-c3ccc(Cl)cc3Cl)cs2)CC1", + "CCCCC(=O)Nc1nnc(Cc2ccc(Cl)cc2Cl)s1", + "O=C(CN1CCC(n2ccnn2)C1)Nc1ccc(Cl)cc1Cl", + "Cc1ccc(Nc2nc(Cl)nc(N3CCOCC3)n2)cc1Cl", + "O=S(=O)(c1cc(Cl)ccc1F)N1CCCC(c2ncc[nH]2)C1", + "CCCCNC(=O)NNC(=O)c1sc2cc(F)ccc2c1Cl", + "Fc1cnc(OC2CCN(Cc3ccc(Cl)s3)CC2)nc1", + "CC(C)(C)C(=O)c1sc(Nc2ccc(F)c(Cl)c2)nc1N", + "COC(=O)C1CC(OC)CN1C(=O)c1ccc(F)cc1Cl", + "O=C(CCC1CCCO1)Nc1nc2ccc(Cl)cc2s1", + "O=S1(=O)CCC(NCc2ccc(Cl)c3cccnc23)C1", + "O=C(c1nc2cc(Cl)ccc2s1)N1CCC(CO)CC1", + "COC(=O)C1=C(C)N(C)C(=S)NC1c1ccccc1Cl", + "COC(CNC(=O)Nc1ccccc1Cl)c1ccsc1", + "COC(CNC(=O)Nc1cccs1)c1ccccc1Cl", + "O=c1c2ccc(Cl)cc2ncn1CC1(O)CCCOC1", + "NC(=O)C1CCS(=O)(=O)C12CN(C(=O)c1ccc(Cl)c(O)c1)C2", + "CC(C)C(C(=O)Nc1nccs1)c1ccc(Cl)cc1", + "CC(=O)N(c1ccc(C)c(C)c1)c1nc(CCl)cs1", + "O=C(NC1CCN(Cc2ccsc2)C1)c1ccc(Cl)s1", + "Cn1ncc(Cl)c1C(=O)N[C@@H]1Cc2ccccc2[C@H]1N", + "O=C(NCc1n[nH]c(=O)[nH]1)C1(c2cccc(Cl)c2)CCC1", + "O=C1CN(C2CN(c3nc4ccc(Cl)cc4o3)C2)CCN1", + "O=C(NCCCn1ncccc1=O)Nc1ccc(Cl)cc1", + "O=C(NCC1CCCO1)c1cn(-c2cccc(Cl)c2)nn1", + "COc1ccc(Cl)cc1NC(=O)N1CCc2nc[nH]c2C1", + "CC(Oc1cccc(Cl)c1)C(=O)N1CCn2cnnc2C1", + "Cc1c(Cl)cccc1NC(=O)NCCn1ncccc1=O", + "N#Cc1cnc(N2CCOC(C(=O)NC3CC3)C2)c(Cl)c1", + "O=S(=O)(Nc1cnc(N2CCCC2)nc1)c1ccccc1Cl", + "Cc1ccc(S(=O)(=O)NC2CN(c3cnccn3)C2)cc1Cl", + "COCc1cc(=O)n(CC(=O)Nc2ccc(Cl)cc2)c(N)n1", + "Cc1ccc(Cl)cc1NC(=O)c1cc2n(n1)CCN(C)S2(=O)=O", + "CC1CCn2ncc(C(=O)NS(=O)(=O)c3ccc(Cl)cn3)c2C1", + "Cc1ccc(N2CC(N(C)C(=O)c3ccc(Cl)s3)C2)nn1", + "O=C1CN(C2CN(c3nc4c(Cl)cccc4s3)C2)CCN1", + "Cc1cc(Cl)cc2sc(NCCCn3ccnc3)nc12", + "OC1CCC(Nc2cnc3cc(F)c(F)cc3n2)CC1", + "Cc1cncc(-c2noc(C3(C(F)F)CCCC3)n2)c1", + "OC[C@@H]1CO[C@@](Cn2cncn2)(c2ccc(F)cc2F)C1", + "Cc1nccn1CC1CN(S(=O)(=O)c2cc(F)cc(F)c2)C1", + "CN=C1SC(CC(=O)Nc2ccc(OC(F)F)cc2)C(=O)N1C", + "NCCc1c[nH]c(=S)n1[C@H]1COc2c(F)cc(F)cc2C1", + "NCc1c[nH]c(=S)n1[C@H]1CCc2c(F)cc(F)cc2C1", + "O=C(NC1CCC(F)(F)CC1)c1cccnc1-n1cncn1", + "CC(F)(F)C1(C(=O)Nc2cccc(CC(=O)O)c2)CC1", + "OC(C1CCN(c2nc3ccccc3s2)CC1)C(F)(F)F", + "OCC1CCN(c2nc3c(C(F)(F)F)cccc3s2)CC1", + "O=c1[nH]c2cc(C(F)(F)F)c(N3CCOCC3)cc2n(CP(=O)(O)O)c1=O", + "Cc1c(C(=O)N[C@@H](C)c2ccc(C(F)(F)F)nc2)cnn1C", + "CC(C)(C)C(NC(=O)c1ccnc2nccnc12)C(F)(F)F", + "NC(CNC(=O)c1cccn2cc(C(F)(F)F)nc12)C1CC1", + "CCNC(=O)CN(C)c1nc(C(F)(F)F)nc2ccccc12", + "Cn1cncc1CN1CC(Oc2ccnc(C(F)(F)F)c2)C1", + "CC(C)(C(=O)NCc1n[nH]c(=O)[nH]1)c1cccc(C(F)(F)F)c1", + "O=C(Nc1ccn2ccnc2c1)N1CCC(O)(C(F)(F)F)CC1", + "Cc1cc(C2CCCN2C(=O)c2cc(C(F)(F)F)nn2C)no1", + "COc1cccc(NC(=O)NCCn2ccc(C(F)(F)F)n2)c1", + "CC(C(=O)NCCn1cccc1)n1nc(C(F)(F)F)ccc1=O", + "Cn1c(C(F)(F)F)nn(CC(=O)NCCc2ccccc2)c1=O", + "COCC1(C(=O)O)CCN(c2nccn3nc(C(F)(F)F)cc23)C1", + "CC1(C)CN(C(=O)c2cnc3[nH]c(=O)[nH]c3c2)CC(C(F)(F)F)O1", + "CCOc1ccccc1NC(=O)Cn1nc(C(F)(F)F)n(C)c1=O", + "Cc1noc(C)c1CC(=O)NCCn1nc(C(F)(F)F)ccc1=O", + "FC(F)(F)c1ccccc1CN1CCN(c2cnsn2)CC1", + "Cc1nnc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)s1", + "Cc1nnc(N2CC(NCc3cccc(C(F)(F)F)c3)C2)s1", + "O=C(C1CCc2n[nH]nc2C1)N1CCn2c(cnc2C(F)(F)F)C1", + "NCCNc1ncc(C(N)=O)c(Nc2cccc(C(F)(F)F)c2)n1", + "N[C@@H]1CC[C@@H](c2cccc(F)c2F)CN(CC(F)(F)F)C1=O", + "CCC(NC(=O)Nc1sc2c(c1C(N)=O)CCC2)(C(F)(F)F)C(F)(F)F", + "FC(F)(F)c1cc(NC(=S)NC[C@@H]2CCCN2)cc(C(F)(F)F)c1", + "CC(=O)N1CCC(c2noc3ccc(F)cc23)CC1", + "Cc1ncc(CN(C)C(C(=O)O)c2ccccc2F)s1", + "Cc1cc(CN(C)C(C(=O)O)c2ccccc2F)no1", + "COc1ncccc1CN(C)S(=O)(=O)c1ccccc1F", + "Fc1ccc(-c2cncc(N3CCNCC3)n2)cc1", + "Cc1cc(C(=O)NC2CC(n3cncn3)C2)ccc1F", + "O=C(Nc1nc(Cc2ccc(F)cc2)no1)N1CCCC1", + "Cc1cc(F)cnc1C(=O)Nc1nc(C)c(C(=O)N(C)C)s1", + "O=C(Nc1cccs1)N1CCCC(Oc2ncc(F)cn2)C1", + "CC(=O)N1CCCn2c(SCc3ccc(F)cc3)nnc21", + "O=C(NCCCSc1ccc(F)cc1)Nc1ncccn1", + "Cc1ncnc(N2CCN(C(=O)c3cnccn3)CC2)c1F", + "Cc1cc(C2CC2)nc(Nc2ccccc2)n1", + "O=C(c1ccc2nccnc2c1)N1CCCCC1", + "O=C(Nc1cc(C2CCCO2)n[nH]1)c1ccccc1", + "Cc1nnc(C2CCCN2C(=O)c2ccccc2)o1", + "O=C1CN(C(=O)c2ccc3cc[nH]c3c2)CCCN1", + "Cn1c(=O)ccc2ccc(NC(=O)NC3CC3)cc21", + "O=c1cc(N2CCOC(c3ccccc3)C2)nc[nH]1", + "NC(=O)C1CCN(C(=O)c2ccc3[nH]ccc3c2)C1", + "Cn1cnc(C(=O)NC2c3ccccc3CC2O)c1", + "O=C(Nc1ccncc1)N1CCCC1c1ccco1", + "Cc1nnc(-c2ccccc2C(=O)N2CCCC2)o1", + "COCCN(C)c1ncnc2c1oc1ccccc12", + "Cc1cccc(-c2nnc3n2CC(C(=O)O)CC3)c1", + "Cn1nc(C2CC2)c2c(C(=O)O)cc(C3CC3)nc21", + "CC(C)(C)c1cc(Cn2cnc3sccc3c2=O)no1", + "COc1c(C)cnc(C[S+]([O-])c2nc3sccc3[nH]2)c1C", + "COc1ccc(-c2nnc(NC(=O)C3CCCO3)s2)cc1", + "O=C(O)c1csc(NC(=O)c2ccn(C3CCCC3)n2)c1", + "CC(C)(C)C(=O)Nc1nnc(-c2ccc3c(c2)OCO3)s1", + "COc1ccc(Cc2n[nH]c(SCC(C)=O)nc2=O)cc1", + "Nc1c(C(=O)NCC(=O)O)sc2nc3c(cc12)CCCC3", + "Cc1cc(C)nc(C(=O)Nc2ccc(S(C)(=O)=O)cc2)n1", + "COc1ccc(S(=O)(=O)N2Cc3cncnc3C2)cc1C", + "CC(=O)Nc1ccc(S(=O)(=O)NCc2cccnc2)cc1", + "O=C(CSc1ccc(-c2ccco2)nn1)N1CCOCC1", + "COc1cccc(C(=O)Nc2nnc(C3CC3)s2)c1OC", + "Cn1ccnc1SCC(=O)Nc1ccc2c(c1)OCCO2", + "CS(=O)(=O)c1sccc1-c1noc(C2(C#N)CCCCC2)n1", + "Cn1cnc(S(=O)(=O)N(Cc2ccoc2)Cc2cccs2)c1", + "Cc1nc(CN2CCOc3ccccc3C2C(=O)O)no1", + "CCC(NC(=O)c1cccc(C(=O)O)c1)c1noc(C)n1", + "O=C(NC1(C(=O)O)CCOCC1)c1cn2ccccc2n1", + "Cc1cc(C(=O)Nc2cccc(OCC(=O)O)c2)n(C)n1", + "Cc1nc(C(=O)NCc2c(C)noc2C)ccc1C(=O)O", + "COc1cccc(-c2noc(N3CCC[C@H]3C(=O)O)n2)c1", + "O=C(N[C@@H](Cc1cnc[nH]1)C(=O)O)OCc1ccccc1", + "COc1ccc(C(=O)NC(Cc2cnc[nH]2)C(=O)O)cc1", + "NC(=O)C1(O)CCN(C(=O)c2cc(-c3cccs3)on2)CC1", + "COc1ccc(OC)c(-c2cc(=O)[nH]c(=S)n2CC(N)=O)c1", + "COC(=O)c1ccc(S(=O)(=O)N2CCn3nccc3C2)cc1", + "Cc1cc(NS(=O)(=O)c2ccc(NC(=O)C3CC3)cc2)no1", + "Cc1cc(NS(=O)(=O)c2ccc(N3CCCC3=O)cc2)no1", + "O=C(c1cnccn1)N1CCC(S(=O)(=O)Cc2ccco2)C1", + "CN1c2ccccc2N(CC(=O)NCc2ccco2)S1(=O)=O", + "COCCNC(=O)Cn1nc(C(=O)O)c2ccccc2c1=O", + "CCN(CC)C(=O)/C(C#N)=C/c1cc(O)c(O)c([N+](=O)[O-])c1", + "COC(=O)Nc1cccc(Oc2cc(=O)n(C)c(=O)n2C)c1", + "CC(C(=O)Nc1cccc(-n2ccc(C(=O)O)n2)c1)S(C)(=O)=O", + "CS(=O)(=O)N1CCCC1C(=O)Nc1nc2cc3c(cc2s1)OCO3", + "Cn1nc(C2CC2)cc1S(=O)(=O)Nc1cccc2[nH]ncc12", + "CC1CN(C(=O)c2csc(-c3ncccn3)n2)CC(=O)N1C", + "Cc1cc(NS(=O)(=O)c2cnn(C)c2)n(-c2ccccc2)n1", + "CCOC(=O)c1cnn(-c2ncnc3sc(C)c(C)c23)c1N", + "COc1ccccc1OCCSc1nc2ncnc(N)c2[nH]1", + "Cc1noc(CNC(=O)CN(C)c2nc3ccccc3s2)n1", + "CCn1cnc2c(Nc3ccc(S(C)(=O)=O)cc3)ncnc21", + "COc1cc(CNc2nn[nH]n2)ccc1OCc1cccs1", + "CC1(NC(=O)c2ccc3c(c2)S(=O)(=O)Nc2ncnn2-3)CCC1", + "Cn1c(=O)c2c(ncn2CC(=O)NCc2ccsc2)n(C)c1=O", + "Nc1ncn(Cc2ccccc2)c2nc(SCCO)nc1-2", + "CC(C)CC(=O)Nc1cccc(-c2nn3cnnc3s2)c1", + "Cc1nnc(C2CCCN(c3ncnc4ccsc34)C2)o1", + "COc1ccc(C)c2sc(N3CC(n4nccn4)C3)nc12", + "Cc1nc(-n2cccc2)sc1C(=O)NCCn1cccn1", + "O=C(c1cscn1)N1CC2CN(c3cnccn3)CC2C1", + "CC1CCc2c(sc(NC(=O)CSc3ncn[nH]3)c2C#N)C1", + "Cc1cc(-c2nn3c(-c4cc(CC(C)C)[nH]n4)nnc3s2)no1", + "CC(C(=O)Nc1nnc(CCc2ccccc2)s1)n1cnnn1", + "Cn1nnc2c(N3CCN(C(=O)c4cccs4)CC3)ncnc21", + "c1cnn(-c2ccc(N3CCN(c4nccs4)CC3)nn2)c1", + "Cc1ccc(-n2c(C)ccc2C)c(C(=O)O)c1", + "CCn1cc(-c2ccccc2)c(C(=O)O)c1C", + "O=C(O)CC1CCCc2c1[nH]c1ccccc21", + "COC(=O)C[C@@H](N)c1cccc2ccccc12", + "O=C(O)C1C2CCC(C2)N1C(=O)c1ccccc1", + "Cc1cc(NC(=O)C2CC=CC2)ccc1C(=O)O", + "Cc1ccc(NC(=O)C2CC=CC2)cc1C(=O)O", + "O=C(O)c1cccc(C(=O)NC2CC=CCC2)c1", + "O=C(O)C1CC(=O)N(c2ccc3c(c2)CCC3)C1", + "CS(=O)(=O)C1CCN(C(=O)c2ccc3sccc3c2)C1", + "O=C(CS(=O)(=O)c1cccs1)NCCc1ccccc1", + "O=C(O)COc1ccc(C(=O)N2CC=CCC2)cc1", + "COc1cc(NC(=O)C2CC=CC2)ccc1C(=O)O", + "O=C(O)c1sc2ccsc2c1CNC(=O)C1CCCCO1", + "O=C(Cc1cccs1)N1CC(S(=O)(=O)Cc2ccco2)C1", + "O=C(O)C1C=CC(NS(=O)(=O)c2ccc3c(c2)OCCO3)C1", + "COc1c(O)c(C)cc2oc(NC(C)C(=O)O)c(O)c(=O)c12", + "OCC1CCCN(c2ncc3cc(Br)ccc3n2)C1", + "OCC1CCCN(c2ncnc3ccc(Br)cc23)C1", + "Cc1cc(C)n(CCNC(=O)c2cccc(Br)c2)n1", + "CC(O)CN(C)c1cc(Oc2ccccc2Br)ncn1", + "Cc1noc(C)c1C(C)(C)NC(=O)c1ccc(Br)cn1", + "Cc1nc(CN2CCC(Oc3ccncc3Br)C2)co1", + "O=S(=O)(Nc1cnn(CC2CCCO2)c1)c1cccc(Br)c1", + "S=c1[nH]nc(-c2ccccc2Br)n1C1CCCCC1", + "Brc1ccc(CNCCCSc2ncccn2)cc1", + "Nc1nccn2c([C@@H]3CC[C@H]4CCC(=O)N4C3)nc(Br)c12", + "COc1cc(Br)c2oc(C3CCNCC3)cc2c1", + "CCOc1ccc(Br)cc1CNCc1ccco1", + "COC(=O)C1CCCN1C(=O)c1ccc(OC)c(Br)c1", + "NC(=O)[C@@H]1CCCC[C@@H]1C(=O)Nc1ccc(Cl)c(Cl)c1", + "O=C1CCC[C@H](C(=O)NCCOc2cccc(Cl)c2Cl)N1", + "O=C(NC(=S)N1CCCCCC1)c1ccc(Cl)cc1Cl", + "O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)NC1CCCCC1", + "CC1(C(=O)O)CCCN1CC(=O)Nc1ccc(F)cc1Cl", + "NC(CNc1ccnc2cc(Cl)ccc12)C1CC1", + "CN1CCN(C(=O)c2cc3cc(Cl)ccc3[nH]2)CC1", + "O=C(NCC1CCNC1)c1cc2cc(Cl)ccc2[nH]1", + "CCc1nn(C)cc1CNc1ccc(Cl)c(C(=O)O)c1", + "CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1cncn1", + "COC1(c2nccn2C)CN(S(=O)(=O)c2cccc(Cl)c2)C1", + "COc1cc(OC)c(NC(=O)CSc2nccn2C)cc1Cl", + "O=S(=O)(Nc1cnn(C2CCOCC2)c1)c1cccc(Cl)c1", + "O=S(=O)(C1CC1)N1CCN(c2nc3cc(Cl)ccc3o2)CC1", + "Cn1cc(S(=O)(=O)NCC(Cc2cccc(Cl)c2)C(=O)O)cn1", + "Cc1cnn(C)c1S(=O)(=O)N(C)C(C(=O)O)c1ccccc1Cl", + "CCc1nn(C)cc1NS(=O)(=O)c1cc2c(cc1Cl)OCCO2", + "Cn1cnc(S(=O)(=O)NCC(Cc2ccccc2Cl)C(=O)O)c1", + "CC(=O)Nc1nc(C)c(-c2ccc(Cl)c(S(=O)(=O)NCCO)c2)s1", + "Cc1cc(Cl)cc2sc(N3CCC(C(N)=O)CC3)nc12", + "CCc1nnc(C2CCN(C(=O)c3ccc(Cl)s3)CC2)s1", + "O=C1CCCCN1Cc1cn(Cc2cncc(Cl)c2)nn1", + "O=C(Cc1cccc(Cl)c1)N1CCCC(c2nn[nH]n2)C1", + "O=C(NCc1ccc(Cl)cc1)N1CC(Cn2ccnn2)C1", + "Nc1c(C(=O)N2CCCCC2)nnn1-c1cccc(Cl)c1", + "CCn1cc(NC(=S)Nc2cc(Cl)ccc2OC)c(C(N)=O)n1", + "CC(C)(NS(=O)(=O)c1ccc2c(Cl)cnc(N=C(N)N)c2c1)C(=O)O", + "Cc1ccc(NC(=S)NNC(=O)c2c(Cl)c(C)nn2C)cc1", + "Cc1nn(C)c(C(=O)NNC(=S)NCc2ccccc2)c1Cl", + "Cc1nnc(N2CC(NC(=O)NCc3ccc(Cl)cc3)C2)s1", + "CN(C)c1n[nH]c(NC(=O)c2ccc(Cl)c(N3CCNC3=O)c2)n1", + "O=C(NCCC(CCO)c1cccs1)c1ccc(Cl)s1", + "CC(C)C(NC(=O)C1Cc2ccc(Cl)cc21)C(=O)O", + "O=C(O)CN(CC1CC1)C(=O)Cc1ccc(Cl)cc1", + "O=C(NC1(C(=O)O)CCCCC1)c1ccccc1Cl", + "Cc1ccc(C(=O)NC2CCC(C(=O)O)C2)cc1Cl", + "Cc1cccc(C(=O)N2CCOCC2CC(=O)O)c1Cl", + "COC1CCN(C(=O)c2ccc(C(=O)O)cc2Cl)CC1", + "O=C(O)COc1ccc(NC(=O)CC2CCS(=O)(=O)C2)cc1Cl", + "COCCOc1ccc(Cl)cc1S(=O)(=O)NC(=O)C1=COCC1", + "CC(CN1CCCC1=O)NC(=O)c1c(F)ccc(O)c1F", + "NC(CC(F)F)C(=O)Nc1ccc(C2CC(=O)NC(=O)N2)cc1", + "CN(C(=O)c1cn(C)nc1C(F)F)C1CN(c2cnccn2)C1", + "O=C(NC12CCCC1NCC2)c1cc(C(F)(F)F)ccn1", + "O=C(NC1CC1)C1CN(c2ncccc2C(F)(F)F)CCO1", + "CC(C)CC1=NN(C(=O)c2ccncc2)C(O)(C(F)(F)F)C1", + "N[C@H]1CCN(C(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C1", + "O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCNC1", + "Cn1cc(C(F)F)c(CNS(=O)(=O)CCc2ccc(F)cc2)n1", + "C[C@H](NC(=O)c1c[nH]c(=O)c(C(F)(F)F)c1)C(=O)N1CCCC1", + "COCC1(C(=O)O)CCN(C(=O)Nc2ccc(C(F)(F)F)nc2)C1", + "Cc1nsc(N2CCC(C(F)(F)F)C3(CCC3)C2)c1C#N", + "Cc1cc(C(F)(F)F)nc(N2CCC(c3ncc[nH]3)CC2)n1", + "Cc1nc(N2CC(Cn3ccnc3C)C2)cc(C(F)(F)F)n1", + "Cn1cc(C2CCCCN2c2cc(C(F)(F)F)ncn2)cn1", + "FC(F)(F)c1nc(N2CCOC3(CCCOC3)C2)c2[nH]cnc2n1", + "CCOCCCNC(=O)c1nnn(-c2ccc(C(F)(F)F)cc2)n1", + "FC(F)(F)c1nnc(CN2CCCC(COc3ncccn3)C2)o1", + "Cc1nc(CN2CCC(Oc3nccc(C(F)(F)F)n3)CC2)no1", + "CNc1nc(Nc2cn(C(C)(C)C#N)nc2C)ncc1C(F)(F)F", + "COC(C(=O)NC1CC(O)C1)c1ccccc1C(F)(F)F", + "O=C(Nc1cccc(F)c1)N1CCC(C(O)C(F)(F)F)CC1", + "O=C1NCCc2c1ccc(NC(=O)N1CCCC1)c2F", + "CC1CC(C)C(C(=O)Nc2n[nH]c3cc(F)ccc23)O1", + "Cc1ccc(S(=O)(=O)Nc2c3c(nn2C)CCC3)c(F)c1", + "COCCNC(=O)Cc1csc(Nc2ccc(F)cc2)n1", + "Cc1cc(S(=O)(=O)NC2CCN(c3nccs3)C2)ccc1F", + "Cc1nnc(C2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)s1", + "Cc1nocc1NC(=O)NCC(C)(O)c1ccc(F)cc1", + "CCOCCSc1nnc(CNC(=O)c2ccc(F)cc2)o1", + "CS(=O)(=O)NCCCn1nc(-c2ccc(F)cc2)ccc1=O", + "Cc1cnn(C)c1S(=O)(=O)NCC(Oc1ccc(F)cc1)C(=O)O", + "COCCn1cc(S(=O)(=O)Nc2c(F)ccc(C)c2C(=O)O)cn1", + "O=C(Cn1cncn1)N1CCN(c2ccccc2F)CC1", + "O=C(O)C1CCCCC1C(=O)Nc1ccccc1F", + "Cc1cc(C(=O)N2CCCC(C(=O)O)C2)ccc1F", + "Cc1ccc(F)cc1C(=O)NC1CCC(C(=O)O)C1", + "Cc1ccc(C(=O)N2CCC(C)(C(=O)O)C2)c(F)c1", + "Cc1ccc(C(=O)N2CCC(C)(C(=O)O)C2)cc1F", + "CC(=O)N1CCC(C(=O)c2cc(F)ccc2O)CC1", + "O=C(O)CCC(=O)N1CCOC(c2ccc(F)cc2)C1", + "CCn1nc(C)c(NC(=O)c2cccc(I)c2)c1C", + "Ic1ccc2scc(CN3CCCCC3)c2c1", + "CCC1(c2cnc[nH]2)Cc2ccccc2C1", + "Cc1ccc(-n2ncc(C(=O)O)c2C(C)C)cc1", + "CC(C)(C)n1ncc(C(=O)O)c1-c1ccccc1", + "Cc1ccccc1-n1ncc(C(=O)O)c1C(C)C", + "O=C(O)C1CCCCC1c1nc2ccccc2[nH]1", + "O=C(O)c1ccc2[nH]cc(C3CCNCC3)c2c1", + "O=c1[nH]ccc2cc(OC3CCNCC3)ccc12", + "CCOC(=O)c1cncn1[C@H](C)c1ccccc1", + "O=C1NC(Cc2ccccc2)C(=O)N2CCCC12", + "Cc1nc(CNC(C)(C(=O)O)c2ccccc2)cs1", + "Nc1ccc(S(=O)(=O)NCCc2ccccc2)cc1", + "Cc1csc(-c2ccc(S(=O)(=O)NC3(C)CC3)cc2)n1", + "CN(c1nc(-c2ccccc2)cs1)C1CCS(=O)(=O)C1", + "CCCN=C(NS(=O)(=O)c1cccs1)c1ccccc1", + "CSc1ncccc1C(=O)NCC(C)(O)c1cccs1", + "O=S(=O)(c1cccnc1)N1CCC(c2ccsc2)CC1", + "O=C1CN(CC2CCC(=O)O2)Cc2ccccc2N1", + "O=C1COc2ccc(C(=O)N3CCCCC3)cc2N1", + "COC(=O)CCC(=O)N1CCC(c2ccccc2)=N1", + "CN1Cc2c(NC(=O)C3(C)COC3)cccc2C1=O", + "COc1ccc2c(=O)n(CC3(O)CCC3)cnc2c1", + "O=C(O)C1CCC(=O)N(C2CC2)C1c1ccncc1", + "COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O", + "Cc1ccc(S(=O)(=O)Nc2nocc2C2CC2)cc1C", + "CSCC[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)O", + "CCc1sc(C(=O)NCc2nc(C)c(C(=O)O)s2)cc1C", + "Cc1nc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)cs1", + "O=C(O)CCCNC(=O)c1ccc2c(c1)CCC(=O)N2", + "CC(=O)Nc1ccc(C(=O)NCC2(C(=O)O)CC2)cc1", + "COC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC", + "O=C(O)[C@@H]1CC[C@@H]2CN1C(=O)N2OCc1ccccc1", + "Cc1cc(S(=O)(=O)N(C)[C@@H](C)C(=O)O)c2ncccc2c1", + "C[C@@H](C(=O)O)N(C)S(=O)(=O)Cc1cccc2cccnc12", + "CS(=O)(=O)C1CCN(C(=O)Cc2noc3ccccc23)C1", + "CN1C(=O)NC2c3ccccc3OC13CCCS(=O)(=O)C23", + "CCCCN1C(=O)CC(Sc2ncccc2C(=O)O)C1=O", + "COc1ccc(NS(=O)(=O)c2cc(N)ccc2OC)cc1", + "COc1cc(C(=O)Nc2nc(C)cs2)cc(OC)c1OC", + "CCC1C(C(=O)O)CCN1S(=O)(=O)c1cnc2ccsc2c1", + "CC(C)[C@@H](NS(=O)(=O)c1cnc(-c2ccccc2)s1)C(=O)O", + "CC(=O)Nc1ccc(C(=O)N2CCOC(C(=O)O)C2)cc1", + "COc1ccc(NC(C)=O)c(NC(=O)[C@@H]2C[C@H]2C(=O)O)c1", + "Cc1cc(S(=O)(=O)N(CC(=O)O)Cc2cccnc2)c(C)o1", + "CN1C(=O)Cc2cc(S(=O)(=O)N3CCCC3C(=O)O)ccc21", + "COc1ccc(NC(=O)CN2C(=O)CSCC2=O)c(OC)c1", + "Cc1ccccc1C(=O)Nc1ncc(C(C)C)s1", + "CC(C)Cn1cnc2c(N)nc3ccccc3c21", + "N[C@@H]1CCN(C(=O)c2ccc(-c3cn[nH]c3)cc2)C1", + "N[C@@H]1c2ccccc2C[C@H]1NC(=O)Cn1cccn1", + "Cc1[nH]ncc1C(=O)N1CCCC1c1cccnc1", + "O=C(Nc1ccncc1)c1ccnn1C1CCCC1", + "N#Cc1ccc(N2CCN(C(=O)C3CC3)CC2)nc1", + "Cc1nc(N)nc(C)c1C(=O)NCc1ccccc1", + "CC(C)(C)n1cc(-c2cccc3[nH]c(=O)[nH]c23)cn1", + "Cn1ncc(C2CCC2)c1C(=O)Nc1ccncc1", + "Cc1ccc2ncnc(NC3CC(=O)N(C)C3)c2c1", + "Cc1ccc(-c2cn(CC3CNC(=O)C3)nn2)cc1", + "NC(=O)c1ccc(C(=O)N2CCC(c3ncc[nH]3)CC2)s1", + "Cn1cc(C2=CCCN(S(=O)(=O)c3ccccn3)C2)cn1", + "COC(=O)c1cc2cc(CNCCn3ccnc3)sc2[nH]1", + "O=C(NC1CC1)C1CN(c2ncnc3sccc23)CCO1", + "CCn1cc(C(=O)NC(=S)Nc2cccc(OC)c2)cn1", + "Cc1ccc(C(c2sc3ncnn3c2O)N2CCCC2)o1", + "Cc1nc(C(=O)N2CCCC(Oc3cnccn3)C2)cs1", + "Cc1nc(C)c(C(=O)N2CCC(Oc3cnccn3)C2)s1", + "O=C(Nc1cccs1)N1CCCC(Oc2cccnn2)C1", + "O=C(NC1CC1)C1CN(c2nc3cnccc3s2)CCO1", + "CC(=O)Nc1ccc(NC(=O)CSc2nccn2C)cc1", + "CCOc1ccccc1/C=N/NC(=O)c1sc(N)nc1C", + "CN(CC1CC1)C(=O)c1ccc2c(=O)[nH]c(=O)n(C)c2n1", + "COc1ncccc1N(C)C(=O)c1cc2n(n1)CCCO2", + "CC(C)n1ncnc1CNC(=O)c1cccc(C(=O)O)c1", + "CC(C)(CNc1ccnc2c([N+](=O)[O-])cccc12)C(N)=O", + "COc1ccc2c(c1)N(C(=O)c1cnnn1C)CC(C)O2", + "Cc1cccc(C)c1CNC(=O)c1cn(CC(=O)O)nn1", + "CC(NC(=O)C1Oc2ccccc2OC1C)c1ncn[nH]1", + "COc1cccc(C(O)C(=O)N2CCn3cnnc3C2)c1", + "CC(C)C(NC(=O)c1cn(-c2ccccc2)nn1)C(=O)O", + "CCn1cc(C(=O)O)c(=O)c2cnc(N3CCCC3)nc21", + "O=C(O)c1cn(C2CCCN(C(=O)Cc3ccsc3)C2)nn1", + "Cc1cc(-n2cccc2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N", + "COC(=O)c1ccc(Oc2nc(SC)nc(N(C)C)n2)cc1", + "COc1ccc(/C=N/NC(=O)c2sc(N)nc2C)cc1OC", + "CC(=O)c1ccc(S(=O)(=O)N2CC(Cn3cncn3)C2)cc1", + "COc1cccc(/C=N/NC(=O)c2sc(N)nc2C)c1OC", + "COc1nccnc1OC1CCN(C(=O)Nc2cccs2)C1", + "CN(C)c1ncc(NS(=O)(=O)c2ccc3c(c2)CCO3)cn1", + "Oc1c(C(c2ccsc2)N2CCCCC2)sc2ncnn12", + "CCSCc1nnc2sc(Cc3ccccc3OC)nn12", + "Cc1nc(Nc2ccccn2)sc1C(=O)N1CCSCC1", + "c1cncc(C2CCCN2c2nc(C3CC3)ns2)c1", + "CSCc1nnc2sc(CCCc3ccccc3)nn12", + "CC(C)SCc1nnc2sc(CSc3ccccc3)nn12", + "CC1=C(C(=O)OC(C)C)C(c2cccnc2)n2nnnc2N1", + "O=C(CCC(=O)N/N=C/c1ccc[nH]1)N/N=C/c1ccc[nH]1", + "CC1Nc2[nH]c(N)nc(=O)c2N(C(=O)c2cccnc2)C1C", + "Cc1nc2ncnn2c(N2CC3C(=O)N(C)C(=O)C3C2)c1C", + "CC(O)c1ccc(-c2ccc(CNn3nnnc3N)o2)cc1", + "Cc1nnc2cc(N3CCN(S(=O)(=O)c4cccs4)CC3)cnn12", + "Nc1nonc1C(=O)N/N=C/c1ccc(N2CCOCC2)cc1", + "O=c1[nH]c2ccc(S(=O)(=O)NCc3nc(C4CCCO4)n[nH]3)cc2[nH]1", + "CSCCC(C(=O)Nc1ccn2nnnc2c1)n1cccc1", + "COc1nn(C)cc1-c1nnc(SCc2ccccn2)n1C", + "C[S+]([O-])c1nncn1Cc1nc(N)c2c3c(sc2n1)CCCC3", + "Cn1ccnc1N1CCN(c2nc3cnccc3s2)CC1", + "CSc1ncc(C#N)c(N2CC(Cn3ccnc3C)C2)n1", + "CN1CCC(c2nnc3sc(-c4ccncc4)nn23)CC1", + "O=C(CCCn1cnnn1)Nc1ccc(Cn2cncn2)cc1", + "Cc1sc(-n2cnnn2)c(C(=O)NCCNc2ncccn2)c1C", + "COC1=CC(=O)O[C@@H](CCc2ccccc2)C1", + "COc1cc2c(cc1C(C)=O)C=CC(C)(C)O2", + "COC1=CC(=O)O[C@@H](CCc2ccccc2)[C@@H]1O", + "CC(=O)CCCC1Cc2cccc(O)c2C(=O)O1", + "COc1cc(C)c2c(OC)c(C)c(=O)oc2c1OC", + "COc1cc(OC)c2c(=O)oc(CC(C)O)cc2c1", + "CC(C)(O)[C@H](O)Cc1cc2ccc(=O)oc2cc1O", + "CCOC(=O)C(=O)CC(=O)c1cc(OC)ccc1OC", + "CN1CCC[C@@H]1[C@@H](O)c1c[nH]c2ccc(Br)cc12", + "Cc1cc2c(cnn2C2CCCCO2)c(Br)c1C", + "O=C(c1ccccc1Br)N1CC(N2CCCC2)C1", + "O=C(NCCC1=CCCCC1)c1cncc(Br)c1", + "CC1=C(C(=O)OC(C)C)C(c2ccc(Br)s2)NC(=O)N1C", + "O=C(NC(=S)NC1CCCCC1)c1ccccc1Br", + "Brc1ccc(-c2cc(N3CCCNCC3)n[nH]2)cc1", + "Cc1nc(C)c(Br)c(N(C)CC(O)c2cccnc2)n1", + "Brc1cnc(NCCN2CCOCC2)c2ncccc12", + "CCn1cc(Br)c(-c2ccc(NC(=O)N(C)C)cc2)n1", + "Brc1ccc2nc(NCCN3CCOCC3)ncc2c1", + "Brc1cnn(C2CC3CCC(C2)N3Cc2cocn2)c1", + "Cc1nc(C)n(C(C)CNC(=O)c2cccc(Br)c2)n1", + "Cc1nc(C)n(CC(C)C(=O)Nc2ccc(Br)cc2)n1", + "NC(N)=Nc1nc(CSCCN=CNS(=O)(=O)c2ccc(Br)cc2)cs1", + "CCCCC(O)(Cn1cncn1)c1ccc(Cl)cc1Cl", + "CC(Cc1ccc(Cl)cc1Cl)NC(=O)N1CCNC(=O)C1", + "O=C(NNC(=O)C1CCCCC1)Nc1ccc(Cl)c(Cl)c1", + "CCn1ncc(CN(C)S(=O)(=O)c2cc(Cl)ccc2Cl)c1C", + "O=C(C1CN(c2ncc(Cl)cc2Cl)CCO1)N1CCOCC1", + "CC(Oc1ccc(Cl)cc1Cl)C(=O)N1CCCCC1", + "CC(CN1CCCC1)OC(=O)c1ccc(Cl)cc1Cl", + "O=C(CCCOc1ccc(Cl)cc1Cl)N1CCCC1", + "CCOCC(=O)N1CCC(Oc2ccc(Cl)c(Cl)c2)C1", + "CC(Oc1ccc(Cl)cc1Cl)C(=O)NCC1CCCO1", + "O=C(CSCc1c(F)cccc1Cl)N1CCCCC1", + "CC(NC(=O)c1ccc(Cl)cc1)C(=O)N1CCCC1", + "CC(C)NC(=O)c1ccc(Cl)cc1NC(=O)C1CC1", + "COc1ccc(Cl)c2sc(N3CCCC(CO)C3)nc12", + "N#Cc1cnc(N2CCCN(S(=O)(=O)C3CC3)CC2)c(Cl)c1", + "Cc1nsc(N2CCN(c3cc(Cl)ccc3C)CC2)n1", + "Clc1cnn(CC2CN(Cc3nc4c(s3)CCC4)C2)c1", + "Cn1nnnc1SCC(=O)Nc1cc(Cl)ccc1N1CCOCC1", + "Cc1cc(C)c(S(=O)(=O)Nc2c(C(F)F)n[nH]c2C)c(C)c1", + "CNC(=O)C1CCCN1C(=O)CNC(=O)c1ccsc1C(F)F", + "CC(=O)N(CCCN(C)C)c1nc2c(F)cc(F)cc2s1", + "Cc1cc(CNc2nnc(C(F)F)o2)cc(N2CCCC2)n1", + "O=C(Nc1cn[nH]c1-c1nccs1)C1CCN(CC(F)F)CC1", + "CCOC(=O)CN[C@H]1CCO[C@@H]1c1ccc(F)c(F)c1", + "CC1(C)Cc2cccc(S(=O)(=O)N3CC(OC(F)F)C3)c2O1", + "CNc1ccc(C(F)(F)F)cc1C(=O)NC1(C)CCOC1", + "CC(C)(C)C(=O)N1CC(Oc2ccnc(C(F)(F)F)c2)C1", + "O=C(NCCC(O)C1CC1)Nc1cccc(C(F)(F)F)c1", + "CCOC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1", + "NC(=O)c1ccc(C(=O)NCC2CCC(C(F)(F)F)CC2)s1", + "CC1(O)CCN(C(=O)Nc2ccc(OC(F)(F)F)cc2)CC1", + "CC(C)c1ccc(C(=O)N2CCOC(C(F)(F)F)C2)c(=O)[nH]1", + "COCC(=O)N1CCC(COc2cccc(C(F)(F)F)n2)C1", + "O=C(NCC1(O)CCOCC1)Nc1ccccc1C(F)(F)F", + "FC(F)(F)c1cc(OC2CN(C3CCSCC3)C2)ccn1", + "FC(F)(F)c1ccc(N2CCN(CCn3ccnn3)CC2)nc1", + "CC(C)NC(=O)c1ccc(COCC(F)(F)C(F)F)cc1", + "OC1(CNc2nc3c(F)cccc3o2)CCCCC1", + "CC(=O)N1CCC(NC(=O)c2ccc(F)cc2)CC1", + "NC(=O)C1(O)CCN(C(=O)COc2ccccc2F)CC1", + "CCNC(=O)N[C@H](C)c1ccc(-n2cccn2)c(F)c1", + "Cc1ccc(F)cc1C(=O)NC(C)(C)c1cn(C)nn1", + "Cc1nc([C@@H]2CCCN2S(=O)(=O)Cc2cccc(F)c2)n[nH]1", + "CN(CC1CN(c2ncnc3cc(F)ccc23)C1)S(C)(=O)=O", + "Cc1nc(C2CCCN2S(=O)(=O)Cc2cccc(F)c2)n[nH]1", + "CN(C1CCN(c2ncnc3ccc(F)cc23)C1)S(C)(=O)=O", + "NCC1CN(C(=O)NCc2noc3ccc(F)cc23)CCO1", + "CN1CCN(c2ccc(N3C[C@H](CO)OC3=O)cc2F)C=N1", + "Cc1cc(F)cc(S(=O)(=O)N2CCCC(c3n[nH]c(=O)[nH]3)C2)c1", + "NS(=O)(=O)CC1CCCN(C(=O)c2cc3nc[nH]c3cc2F)C1", + "O=S(=O)(Cc1ccccc1F)NC[C@H]1CC[C@@H](c2ncn[nH]2)O1", + "COc1ccc(S(=O)(=O)N2CCCC2Cn2nccn2)cc1F", + "CCc1ncnc(N2CCN(c3ncccn3)CC2)c1F", + "Fc1cnc(NC[C@H]2CC[C@@H](c3nc(C4CC4)n[nH]3)O2)nc1", + "COc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1I", + "CN[C@@H]1CCc2[nH]c3ccc(C(N)=O)cc3c2C1", + "COc1cccc(CN(C)C(=O)c2[nH]ncc2C)c1", + "Cc1[nH]nc2cc(NC(=O)C3CCOCC3)ccc12", + "COc1cccc2c(C(=O)N3CCCCC3)n[nH]c12", + "CN(CCn1cccn1)C(C(=O)O)c1ccccc1", + "CC1CN(C(=O)c2n[nH]c3ccccc23)CCCO1", + "c1cc(-c2noc([C@]34CCCC[C@H]3NCC4)n2)co1", + "COc1cc(OC)cc(-c2nnc3n2CCCC3)c1", + "Cc1cccc2nc(CNC(=O)C3CCOC3)cn12", + "CC1OCCC1(C)NC(=O)c1cccc2[nH]ncc12", + "COc1cc(-c2noc(C(C)(C)C3CC3)n2)ccn1", + "COc1ccc(C(C)NC(=O)c2ccn(C)n2)cc1", + "O=C1Cc2c(C(=O)N3CCCCCC3)ccnc2N1", + "O=C(c1ccc2[nH]ncc2c1)N1CCC(CO)CC1", + "CN(C(=O)Cc1c[nH]c2ncccc12)C1CCOC1", + "CC(C)(C)c1cc(C(=O)O)nn1Cc1cccnc1", + "N#CC[C@@H]1CNCCN1C(=O)OCc1ccccc1", + "N#CC[C@@H]1CN(C(=O)OCc2ccccc2)CCN1", + "N#CC[C@H]1CNCCN1C(=O)OCc1ccccc1", + "O=C1c2ccccc2C(=O)N1CCN1CCNCC1", + "CCc1cc2c(N3CC(C)C(C(=O)O)C3)ncnc2s1", + "NC1CCN(S(=O)(=O)c2cccc3cnccc23)CC1", + "Cc1ccc(-c2nc(C(=O)NCC(N)C3CC3)cs2)o1", + "COc1nccc(C(=O)N(Cc2cccs2)C(C)C)n1", + "Cc1ccc2ncnc(NCC3(S(C)(=O)=O)CC3)c2c1", + "CN(C)S(=O)(=O)c1ccc(NCc2ccccc2)nc1", + "O=S(=O)(c1cccc2cnccc12)N1CCCNCC1", + "CSc1ncc2ccc(=O)n([C@H]3CCC[C@]3(C)O)c2n1", + "CCOc1ccc(NC(=O)CCSc2nnc(C)s2)cc1", + "CSc1nc(N(C)CC(=O)O)c2c3c(sc2n1)CCCC3", + "Cc1nsc(N2CCC(S(=O)(=O)c3ccccc3)CC2)n1", + "Cc1sc2nc(SCC(=O)N3CCCC3)[nH]c(=O)c2c1C", + "O=C(Nc1cccc2c1OCCO2)NC1[C@H]2CNC[C@@H]12", + "CCc1ccc(O)c(NC(=O)CCc2nc(C)no2)c1", + "CCCN(C(=O)c1cccnc1)C1CC(=O)N(C)C1=O", + "CNC(=O)c1ccc(C(=O)N2CCOCC23CC3)cn1", + "CNC(=O)C1(c2nc(-c3cc(C)oc3C)no2)CCC1", + "Cc1cnc(C2=NC(C)(C(C)C)C(=O)N2)c(C(=O)O)c1", + "NC(=O)[C@H]1CC[C@@H]2CN1C(=O)N2OCc1ccccc1", + "NC(=O)[C@@H]1CC[C@H]2CN1C(=O)N2OCc1ccccc1", + "NC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OCc1ccccc1", + "CCC1CN(S(=O)(=O)c2cn(C)cn2)c2ccccc2O1", + "Cc1occc1-c1nnc(SCC2CCCN(C)C2=O)o1", + "CS(=O)(=O)N1CCN(C(=O)c2cccc3cc[nH]c23)CC1", + "CCc1sc(C(=O)N2CCN3C(=O)NC(=O)C3C2)cc1C", + "O=C(CCn1cnc2sccc2c1=O)N1CCC(CO)C1", + "Cc1nn(C)c2sc(C(=O)N3CCC(CC(=O)O)C3)cc12", + "COC(=O)c1cnc(NCCCNC(C)=O)c2ccsc12", + "O=c1[nH]ccc2c(S(=O)(=O)N3CCCNCC3)cccc12", + "Cc1nc2sc(C)c(C)n2c(=O)c1NC(=O)C1CCCO1", + "CCOC(=O)c1c(SC)[nH]n2c(=O)c3c(nc12)CCCC3", + "CCc1nc(C)cn1S(=O)(=O)c1ccc(NC(C)=O)cc1", + "O=S(=O)(NCC(O)c1ccc(-n2cccn2)cc1)C1CC1", + "CCn1cc(C(=O)Nc2sc(C)c(C)c2C(=O)OC)cn1", + "CCOc1ncccc1CN(C)S(=O)(=O)c1cccnc1", + "O=S(=O)(NCc1ccc(-c2ccco2)nc1)N1CCCC1", + "COc1ccc(/C=N/NC2=NC(=O)C(C)(C)S2)cc1OC", + "Cc1ccc(C)c(S(=O)(=O)NCCn2ncccc2=O)c1", + "COc1nn(C)cc1C(=O)NCCc1ccc(C(C)=O)s1", + "Cn1cnc(S(=O)(=O)NCC2Cc3ccccc3CO2)c1", + "COc1ncc(NS(=O)(=O)c2c(C)cc(C)cc2C)cn1", + "CCn1cc(S(=O)(=O)NCc2ccc(C(=O)O)cc2)nc1C", + "Cc1cnn(C)c1S(=O)(=O)NCc1ccccc1CC(=O)O", + "O=C1CC(c2ccc(NS(=O)(=O)N3CCC3)cc2)CC(=O)N1", + "Cc1cnn(C)c1S(=O)(=O)NCC(C(=O)O)c1ccccc1", + "Cc1c(S(=O)(=O)NCC(C(=O)O)c2ccccc2)cnn1C", + "CC1=NS(=O)(=O)NC(C)=C1CCC(=O)Nc1ccc(O)cc1", + "CS(=O)(=O)C1CCN(C(=O)Cn2c(=O)[nH]c3ccccc32)C1", + "Cc1ccc(-c2cc(C(=O)N3CCC(S(C)(=O)=O)C3)n[nH]2)o1", + "COc1ccc2cccc(NS(=O)(=O)N3CCOCC3)c2n1", + "CCC(Sc1ccnc2c1c(=O)n(C)c(=O)n2C)C(=O)OC", + "CCOC(=O)CSc1c(C)cnc2c1c(=O)n(C)c(=O)n2C", + "COc1ccc(C)cc1S(=O)(=O)N1CCC(c2ncon2)C1", + "CCc1nnc(NC(=O)c2cc(OC)c(OC)cc2OC)s1", + "Cn1c(=O)c2cc(C(=O)NCC3CCCO3)sc2n(C)c1=O", + "Cn1c(=O)n(C)c2cc(S(=O)(=O)N3CCCC3C(=O)O)ccc21", + "Cc1c(S(=O)(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)cnn1C", + "Cn1cc(C(=O)O)c(C2CCCN(S(=O)(=O)c3ccoc3)C2)n1", + "Cc1cnn(C)c1S(=O)(=O)NCc1cccc(OCC(=O)O)c1", + "CCOc1ccc(S(=O)(=O)NC(C(=O)O)c2cnn(C)c2)cc1", + "CC1CN(C(=O)CSc2nc3ccccc3n2C)C1", + "Cc1cccc(C(=O)NC(C)(C)c2nc(C)cs2)n1", + "CNC(=O)c1ccc(NCc2nc(C)c(C)s2)cc1", + "Cc1nnc(SC(C(=O)NC(C)C)c2ccccc2)s1", + "CCc1nnc(NC(=O)c2csc3c2CCC(C)C3)s1", + "CCSc1nnc(NC(=O)C(CC)c2ccccc2)s1", + "Cc1nn(C)c2nc(NCC3CCC3)c(C#N)cc12", + "Cc1cc(NC2CCN(c3ccccn3)C2)ncn1", + "Cc1ccc2nc(NCCN)c3ncc(C)n3c2c1", + "c1cn(-c2cc(N3CCC4(CCOC4)C3)ncn2)cn1", + "O=C(NCc1ccn(C2CCCC2)n1)c1cncnc1", + "Nc1nnc(-c2ccccc2O)cc1N1CCNCC1", + "CN(C)C(=O)C1CCCN1C(=O)c1nccn2ccnc12", + "CCc1nc(C2CCCN2C(=O)Nc2ccncc2)no1", + "Cn1c(C(=O)N2CCN(c3ccncc3)CC2)c[nH]c1=O", + "CCn1cc(CNc2ncnc3c2CCC3)c(=O)[nH]c1=O", + "Cn1cnn(CC(=O)N2CCCC2c2cccnc2)c1=O", + "CNC(=O)NC1CN(C(=O)Cc2ccc3cn[nH]c3c2)C1", + "Cn1nnc2c(C(=O)N3CCC4(CCOC4)C3)ccnc21", + "Cc1nc(CN2CCN(C(=O)c3cccnc3)CC2)no1", + "Cc1cc(CNC(=O)Nc2ccc(C(N)=O)cc2)n(C)n1", + "O=C(Nc1ccccc1O)c1cn(C2CCNCC2)nn1", + "CN(CCN1CCCC1=O)C(=O)c1cccc2ncnn12", + "O=C(CNC(=O)C1CCCN1)Nc1ccc2cn[nH]c2c1", + "CN(C)S(=O)(=O)CCn1cc(-c2ccc3[nH]ccc3c2)nn1", + "COCc1ncsc1C(=O)N1CCN(c2cnccn2)CC1", + "CN(C)C(=O)N1CCN(C(=O)c2ncnc3ccsc23)CC1", + "O=C(CCSc1nnnn1-c1ccccc1)N1CCOCC1", + "CC(=O)NCc1nc(-c2ccc(N3CCSCC3)nc2)no1", + "CNC(=O)CSc1nnc(SCC(=O)NC)n1-c1ccccc1", + "O=C(c1ccc2nccn2n1)N1CCN(S(=O)(=O)C2CC2)CC1", + "CCn1nnc(C)c1CNc1cnn(-c2ccccc2)n1", + "CCc1nnc(C2CCN(c3ncnc4nc[nH]c34)CC2)s1", + "CCCCCc1cc(=O)c2ccccc2[nH]1", + "COc1ccc(/C=C/C(=O)N2CCCC2)cc1", + "CC1(C(=O)O)CCCN(C(=O)c2ccccc2)C1", + "Cc1ccc(C(=O)N2CCCC(C(=O)O)C2)cc1", + "O=C(O)C1CCCCC1C(=O)Nc1ccccc1", + "CC1(C(=O)O)CCN(C(=O)c2ccccc2)CC1", + "CC1(C(=O)O)CCCCN1C(=O)c1ccccc1", + "Cc1cc(NC(=O)C2CCCC2)ccc1C(=O)O", + "Cc1ccccc1C(=O)NC1CCC(C(=O)O)C1", + "Cc1ccc(N2CC(C(=O)O)CCC2=O)cc1C", + "Cc1cc(C)c(N2CC(C(=O)O)CC2=O)c(C)c1", + "Cc1ccc(C(=O)N2CCCCC2C(=O)O)cc1", + "CC(=O)N1CCC(C(=O)O)(c2ccccc2)CC1", + "Cc1cccc(C(=O)N2CCCCC2C(=O)O)c1", + "Cc1cccc(C(=O)NC2CCC(C(=O)O)C2)c1", + "Cc1ccccc1C(=O)N1CCCCC1C(=O)O", + "CC(C)(C)C(=O)N1CCc2cc(C(=O)O)ccc21", + "O=C(c1ccc2c(c1)OCCO2)N1CCCCC1", + "Cc1ccc(C(=O)O)cc1NC(=O)COCC1CC1", + "O=C(NCC1(C(=O)O)CCC1)c1ccc(CO)cc1", + "CC1(C)OCCC1NC(=O)c1ccc(C(=O)O)cc1", + "O=C(O)c1ccc(C(=O)N2CC3CCCCC3C2)o1", + "COc1ccc(C2C(C(=O)O)CCC(=O)N2C)cc1", + "O=C(O)C1CC2CCCCC2N1C(=O)c1ccco1", + "CC(O)(CN1C(=O)C(C)(C)c2ccccc21)C(=O)O", + "Cc1ccc(O)c(C(=O)N2CCC(C(=O)O)CC2)c1", + "O=C(O)C1CCCN(C(=O)OCc2ccccc2)C1", + "CC(C)(C)OC(=O)N1CCc2cccc(C(=O)O)c21", + "O=C(O)C1CCCCN1C(=O)OCc1ccccc1", + "Cc1ccc(S(=O)(=O)N2CC3CCC2C3)cc1C(=O)O", + "Cc1ccc(S(=O)(=O)NC2C=CC(C(=O)O)C2)cc1C", + "CS(=O)(=O)c1ccc(C(=O)N2CCOCC23CC3)cc1", + "O=C(NCC1(O)CSCCSC1)c1ccc2c(c1)OCO2", + "CCCN(CC(=O)O)C(=O)C1COc2ccccc2O1", + "COc1ccccc1C(=O)N1CCOCC1CC(=O)O", + "Cc1ccc(NC(=O)[C@@H]2CC[C@H](C(=O)O)O2)c(C)c1O", + "COC(=O)c1ccccc1C(=O)N1CCC(S(C)(=O)=O)C1", + "CCN1CCCC1CNC(=O)c1cc(Br)ccc1Cl", + "Cc1ccc(NCc2nc(CC(C)C)no2)cc1Br", + "COc1ccc(Br)cc1CNCCCn1ccnc1", + "NC(=O)C1CCN(CC(=O)Nc2ccc(Br)cc2)CC1", + "Cc1nn(C(C)C)c(C)c1NS(=O)(=O)c1ccc(Br)cc1", + "CN1CCN(c2ncnc3c2c(Br)cn3C2CC2)CC1", + "Cc1nnc(CN2CCC(Oc3ccncc3Br)C2)n1C", + "COc1ccc(Br)cc1C(=O)N1CCCCCC1", + "CC(CN1CCCC1)OC(=O)c1ccc(Br)cc1", + "O=C(OCCN1CCCCC1)c1ccc(Br)cc1", + "Cc1cc(C(=O)N2CC[C@@]3(CO)CCC[C@@H]23)c(Br)s1", + "COc1ccc(Br)c(C(=O)NCC2(O)CSCCSC2)c1", + "CCN(CC)CC(O)c1cc2cc(Br)ccc2s1", + "O=C(CN1CCCCCC1)Nc1cc(Cl)cc(Cl)c1", + "O=C(CN1CCCCCC1)Nc1cc(Cl)ccc1Cl", + "CC1CCN(CC(=O)Nc2cc(Cl)ccc2Cl)CC1", + "CC1CCN(CC(=O)Nc2cc(Cl)cc(Cl)c2)CC1", + "O=C(NCCCN1CCOCC1)c1cc(Cl)ccc1Cl", + "CCN1CCN(C(=O)COc2ccc(Cl)cc2Cl)CC1", + "O=C(COc1ccc(Cl)cc1Cl)NCCN1CCCC1", + "NC(=O)C1(O)CCCN(CC[S+]([O-])c2cc(Cl)ccc2Cl)C1", + "COC1(CO)CCN(C(=O)Nc2cccc(F)c2Cl)CC1", + "CC(CCCN)Nc1ccnc2cc(Cl)ccc12", + "Cc1c(Cl)cncc1NC(=O)N1CCC12CCOCC2", + "Cc1cc(C)n(CC(C)NS(=O)(=O)c2ccc(Cl)cc2)n1", + "Cc1nn(CCNS(=O)(=O)c2ccc(Cl)cc2)c(C)c1C", + "Cc1cc(S(=O)(=O)NCCCn2ccnc2)c(C)cc1Cl", + "CC(C)c1ncc(Cl)c(C(=O)N2CCC(C)(C(=O)O)C2)n1", + "NC(=O)C1(O)CCCN(CC(=O)Nc2ccccc2Cl)C1", + "CCOC(=O)N1CCN(C(=O)Nc2cccc(Cl)c2)CC1", + "CC(=O)NCC(=O)N1CCC(Oc2ccncc2Cl)CC1", + "CC(C)(C)OC(=O)NCCNc1nc2cc(Cl)ccc2o1", + "O=C(C1CCCO1)N1CCC(Oc2ncc(Cl)cn2)CC1", + "CCOC(=O)CCC(=O)N1CCC(Oc2ncc(Cl)cn2)C1", + "Cc1cc(Cl)cc2sc(NCCN3CCOCC3)nc12", + "CCn1ncc(Cl)c1C(=O)N[C@H]1CCC[C@H]1Oc1cn[nH]c1", + "CCCCn1nnc(NC(=O)COc2ccc(Cl)cc2C)n1", + "COc1ccc(CNC(=O)[C@H]2CC2(C)C)cc1Cl", + "COCC(=O)N1CCC(Oc2ccccc2Cl)CC1", + "CC(C)(C)C(=O)N1CC(S(=O)(=O)c2ccc(Cl)cc2)C1", + "CN(C)c1cccc(S(=O)(=O)N2CCC(F)(F)C(C(=O)O)C2)c1", + "Cc1nc(Cn2cc(C(=O)NCC3CCC(F)(F)CC3)nn2)no1", + "Cc1cc(C(F)(F)F)nc(N2CCCC23CCOCC3)n1", + "O=C(NCCn1nc(C(F)(F)F)c2c1CCCC2)C1CC1", + "Cn1cc(C(=O)NC2CCN(CC(F)(F)F)CC2)ccc1=O", + "NC(=O)CN1CCCC(COc2ncccc2C(F)(F)F)C1", + "O=C(Cn1nc(C(F)(F)F)cc1C1CC1)NCC1CCCO1", + "O=C(NCc1cccnc1OCC(F)(F)F)N1CCCC(O)C1", + "COc1ncc(C)cc1NC(=O)N1CCC(O)(C(F)(F)F)CC1", + "CC(NC(=O)c1ccoc1)C(=O)N1CCN(CC(F)(F)F)CC1", + "CC(C(=O)NCC1CCOCC1)n1nc(C(F)(F)F)ccc1=O", + "CCOCC(=O)N1CCC(Oc2nccc(C(F)(F)F)n2)CC1", + "O=C(Nc1cc(C(F)(F)F)ncn1)N1CCN(C2CCC2)CC1", + "O=C(C1CC1)N1CCCN(c2cccc(F)n2)CC1", + "Cc1cc(CNC(C)COc2ccc(F)cc2)n[nH]1", + "O=C(Nc1ccc(F)nc1)N1CC2CCCC(C2)C1", + "Cc1cc(C)n(CCNS(=O)(=O)Cc2cccc(F)c2)n1", + "CCn1cc(CN(C)S(=O)(=O)c2ccc(F)cc2)c(C)n1", + "O=C(O)CCC1CCCN(C(=O)Nc2cncc(F)c2)C1", + "NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1", + "CN(Cc1noc(C(C)(C)C)n1)S(=O)(=O)c1ccc(F)cc1", + "Cc1cc(F)cnc1C(=O)N1CCN(S(=O)(=O)C2CC2)CC1", + "CN(C1CCN(c2nc3ccc(F)cc3o2)CC1)S(C)(=O)=O", + "COc1ccc(F)cc1S(=O)(=O)NCCn1nc(C)cc1C", + "O=C(NC1CCOCC1)N1CCN(c2ncc(F)cn2)C(=O)C1", + "Cc1nc(CN2CCN(c3ncnc(C)c3F)CC2)cs1", + "CCNc1ccnc(N2CCN(c3ncc(F)cn3)CC2)n1", + "COc1ccc(F)cc1CNC(=O)C1CC1(C)C", + "CCC(C)N(CC(=O)O)C(=O)Cc1ccccc1F", + "COC(=O)C1CC(OC)CN1S(=O)(=O)c1cc(F)ccc1OC", + "Cc1ccc(C(=O)N2CCCCCC2)cc1I", + "Cc1ccc(C(=O)N2CCC(C)CC2)cc1I", + "CC(C)C(=O)c1c(C(C)C)nn2ccccc12", + "CC(C)(C)C(=O)N1N=CC[C@@H]1c1ccccc1", + "CC(C)(C)C(=O)N1N=CC[C@H]1c1ccccc1", + "CN1CCC(c2c[nH]c3ccc(O)cc23)CC1", + "Cc1c(C(C)C)c(=O)n(-c2ccccc2)n1C", + "CCC(=O)N1CCN(C(=O)c2ccccc2)CC1", + "Cc1cccc(C)c1NC(=O)CN1CCCC1=O", + "O=C(OCc1ccccc1)N1CCNC2(CC2)C1", + "O=C(OCc1ccccc1)N1CCNCC12CC2", + "Cc1cc(S(=O)(=O)N(C)C(C)c2cccnc2)sc1C", + "Cc1ccsc1CNCCc1ccc(S(N)(=O)=O)cc1", + "COCCNC(=O)NCCc1ccc(-c2cccs2)s1", + "Cc1cc(C)nc(C(=O)NC2CC(CC(=O)O)C2)c1", + "O=C(O)CCC1CCCN(C(=O)c2cccnc2)C1", + "O=C(O)CC(NC(=O)C1CCCC1)c1ccccn1", + "O=C(NC1COCc2ccccc21)N1CCOCC1", + "COc1cccc(CNC(=O)C2CCC(=O)NC2)c1", + "COc1ccc2oc(N3CCC(OC)CC3)nc2c1", + "O=C(NCC(=O)N1CCCC1)[C@@H](O)c1ccccc1", + "O=C(NOCc1cccnc1)[C@]12CCC[C@H]1OCC2", + "Cc1cccc(NC(=O)N2CCCC(C(=O)O)C2)c1", + "Cc1cccc(NC(=O)N2CCC(C(=O)O)CC2)c1", + "COCC(=O)NCCc1c(C)[nH]c2ccc(O)cc12", + "COC(=O)c1ccc(C(=O)N2CCC(N)CC2)cc1", + "COCc1cncc(C(=O)N2CCCC(C(=O)O)C2)c1", + "O=C(O)CC1CCN(C(=O)c2cc(C3CC3)on2)CC1", + "CCCN(C(=O)c1occc1C)C1CC(=O)N(C)C1=O", + "O=C(O)c1ccc(CNC(=O)N2CCCC(O)C2)cc1", + "COC(=O)C1CNCCN1C(=O)OCc1ccccc1", + "Cc1ccccc1S(=O)(=O)NC(=O)C1CCN(C)C(=O)C1", + "COC(=O)c1csc(NC(=O)C2(C)CCN(C(C)=O)C2)c1", + "COC(=O)C1CC(OC)CN1C(=O)c1cccnc1SC", + "CC(C)CNC(=O)CCN1C(=O)c2ccccc2S1(=O)=O", + "CC(C)CNC(=O)c1cccc(N2C(=O)CCS2(=O)=O)c1", + "CCCc1nccn1S(=O)(=O)c1cc(OC)ccc1OC", + "CCOC(=O)CNC(=O)c1ccnc(OC2CCSC2)c1", + "N[C@@H](CCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)O", + "COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(=O)O", + "CCNS(=O)(=O)c1ccc(CNC(=O)C2(C(=O)O)CC2)cc1", + "CCOC(=O)c1sc(NC(=O)C2CCCO2)c(C(N)=O)c1C", + "NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1", + "Cc1cc(N2CCNCC2)n(-c2ccccc2)n1", + "Cc1nc(N2CCC3(CCO3)CC2)c2cc[nH]c2n1", + "CNC(=O)C1CCCCN1c1ccc(C#N)c(C)n1", + "Cc1nnc(N2C3CCC2CC(O)C3)c(C#N)c1C", + "Cc1nn(C)c2ncc(NC(=O)[C@H]3CC3(C)C)cc12", + "O=C(NCCc1ccc2cn[nH]c2c1)N1CCCC1", + "NC1CCC(NC(=O)c2cnn3ccccc23)CC1", + "O=C(NCC1CCCNC1)c1n[nH]c2ccccc12", + "O=c1[nH]nc([C@H]2CCCN(Cc3ccccc3)C2)[nH]1", + "CC1(C)CC(NC(=O)c2cnn3cccnc23)CCO1", + "CNCC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O", + "COc1ccc(CC(C)C(=O)Nc2cn(C)nn2)cc1", + "COc1ccc2nc(C)c(C(=O)N3CCCCC3)n2n1", + "CC1(NC(=O)Nc2ccn3ccnc3c2)CCCOC1", + "CC(NC(=O)C(C)(C)C)c1nc(-c2ccncc2)no1", + "CC(C)[C@@H](CO)NC(=O)c1cc(-c2ccncc2)n[nH]1", + "CS(=O)(=O)N1CCC(CNc2ncnc3ccccc23)C1", + "Cc1sc(C(=O)O)cc1CN1CCCC(n2cncn2)C1", + "NS(=O)(=O)CCc1cn(-c2cccc3c2CCCC3)nn1", + "CSCCC(CO)NC(=O)c1cc(-c2ccccn2)n[nH]1", + "CCn1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)c(C)n1", + "Cn1c(SCC(=O)N2CCCCC2)nnc1-c1ccco1", + "NC(=O)CSc1nnc(-c2ccco2)n1C1CCCCC1", + "Cc1c(C(=O)N2CCN(C)CC2)sc2ncn(C)c(=O)c12", + "CN(C1CCN(c2ccc(C#N)cn2)C1)S(=O)(=O)C1CC1", + "CC(C)(C)OC(=O)NC1CN(c2ncnc3ccsc23)C1", + "CN(CC1CN(c2cccc(C#N)n2)C1)S(=O)(=O)C1CC1", + "Cc1cc(C)n(NC(=S)NC(=O)CC(C)C)c(=O)c1C#N", + "O=S(=O)(Cc1ccccc1)N1CCC(n2ccnn2)CC1", + "Cc1cccc(CS(=O)(=O)N2CC(Cn3ccnn3)C2)c1", + "CN(C1CCN(c2cnc3ccccc3n2)C1)S(C)(=O)=O", + "Cn1nc(CNC(=O)NCc2cccs2)c2c1CCOC2", + "O=S(=O)(C1CC1)N1CCCN(c2ncnc3sccc23)CC1", + "Cc1nsc(N(C)C2CN(S(=O)(=O)Cc3ccccc3)C2)n1", + "CN(CC1CN(c2ncnc3ccsc23)C1)S(=O)(=O)C1CC1", + "Cc1nc(N2CCCC2)nc(C)c1NS(=O)(=O)c1cccs1", + "CCc1nc2sc(C(C)C)nn2c1S(=O)(=O)NCc1cccs1", + "O=C(CN1CCC[C@@H]1CO)Nc1ccc2[nH]c(=O)[nH]c2c1", + "COC(=O)C(C)(C)CCNC(=O)c1ccnc2nc[nH]c12", + "O=C(O)c1cn(C2CCN(C(=O)C3CC=CCC3)C2)nn1", + "CCOc1cnc(-c2noc(C3(O)CCCCC3)n2)cn1", + "COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC", + "CCCc1nnc(NC(=O)c2coc(C3CCOCC3)n2)s1", + "CCc1nnc(NC(=O)CN2C(=O)C3CCCCC3C2=O)s1", + "Cn1cnc(S(=O)(=O)N2CCCC(Oc3ccncc3)C2)c1", + "Cc1ccc(OC2CCN(S(=O)(=O)c3cn(C)cn3)C2)nc1", + "COCCNC(=O)Cn1nnc2sc3c(c2c1=O)CCCC3", + "CS(=O)(=O)NCCn1nc(C2CC2)n(-c2ccccc2)c1=O", + "O=S(=O)(Nc1cnn(CC2CCCCO2)c1)c1cccnc1", + "COc1ccc(C)cc1S(=O)(=O)N1CCC(n2ccnn2)C1", + "Cc1cc(NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)n(C)n1", + "COc1nn(C)cc1C(=O)NCC(=O)NCCc1cccs1", + "CCc1nsc(N2CCC(Oc3ccccn3)CC2)n1", + "Cn1nc(N)c2c1CN(c1ncnc3c1CCCC3)C2", + "Cc1nc(C2CN(c3ncnc4c3CCCC4)C2)n[nH]1", + "CN1CCN(c2cc(C(=O)Nc3cn[nH]c3)ccn2)CC1", + "Cn1ncc(CNC(=O)c2ccc(N3CCCC3)nc2)n1", + "Cn1nnc(NC(=O)NCC2CC(c3ccccc3)C2)n1", + "Cc1nccc(N2CCN(C(=O)c3cncn3C)CC2)n1", + "Cc1cc(=O)[nH]c(N2CCCC(Nc3cnccn3)C2)n1", + "Nc1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](CO)C3)c2n1", + "CCn1nccc1CN(CCO)c1ncnc2onc(C)c12", + "CCOC(=O)N1CCN(c2nnnn2-c2ccccc2)CC1", + "COc1ccnc(N2CCN(c3nccn(C)c3=O)CC2)n1", + "Cc1nc(N2CCC(N3CCOC3=O)C2)c2cnn(C)c2n1", + "Cn1ncc2c(N3CCOC(C(=O)NC4CC4)C3)ncnc21", + "COc1cc(N2CCN(c3nccn(C)c3=O)CC2)ncn1", + "Cc1cc(N2CCOC(C(=O)NC3CC3)C2)n2ncnc2n1", + "Cc1nnc2c(N3CCOC(C(=O)NC4CC4)C3)nccn12", + "Cn1cc(S(=O)(=O)N2CC3CN(c4cnccn4)CC3C2)cn1", + "CCCOc1ccc(C(=O)NC(=S)Nc2nnn(CC)n2)cc1", + "COCCn1cc(NS(=O)(=O)c2cnc3c(c2)c(C)nn3C)cn1", + "CCCCSc1nnc(CSc2nc3nc(C)cc(C)n3n2)o1", + "COc1cc(/C(C)=C/C(C)CC(=O)O)oc(=O)c1C", + "COc1cc(C(C)(O)C2OC(=O)CC2C)oc(=O)c1C", + "COCCOC(=O)c1ccccc1C(=O)OCCOC", + "Clc1cc(Br)ccc1OCCCCN1CCCC1", + "Brc1cnccc1OC1CCN(C2CCCC2)C1", + "O=C(CN1CCCCCC1)Nc1ccc(Br)cc1", + "O=C(NCC1(N2CCOCC2)CCC1)c1ccc(Br)o1", + "CCC(C)n1nc(NC(=O)c2cc(Br)cn2C)cc1C", + "O=C(NC12CCCC1NCC2)c1nn2c(c1Br)CCC2", + "COCC1(CNc2ncc(Br)cc2C#N)CCNCC1", + "O=C1C(N2CC(Cn3cc(Br)cn3)C2)CCN1C1CC1", + "O=C(O)CCCc1ccc(N(CCCl)CCCl)cc1", + "O=C(NCCc1cccc(Cl)c1)NCC1CCC1", + "CC(=O)NC1CCNC(Cc2ccc(Cl)cc2)C1", + "O=S(=O)(C1CC1)N1CCN(Cc2ccc(Cl)cc2)CC1", + "C[Si](C)(C)CCOCn1ccc2c(Cl)c(C(=O)O)cnc21", + "COCC1(CNc2nc(C)c(C#N)cc2Cl)CCCN1", + "NC(=O)[C@H](CCCN=C(N)CCl)NC(=O)c1ccccc1", + "O=C(C1CN(c2ncc(Cl)cn2)CCO1)N1CCCCC1", + "CNC(=O)C[C@@H]1CN(C(=O)NCc2ncccc2Cl)C[C@H]1O", + "Cc1nnc(CN2CCC(Oc3ncc(Cl)cn3)CC2)n1C", + "CC(C)Cn1cc(C(=O)N2CC3(C2)CC(F)(F)C3)cn1", + "O=C1NC(=O)C2(CCCN(C(=O)C3CCC(F)(F)CC3)C2)N1", + "O=C1NC(=O)[C@@H]2CN(C(=O)NCC3CCCCC3(F)F)C[C@H]12", + "CS(=O)(=O)c1ccnc(NC(=O)NCCC2CCC(F)(F)C2)c1", + "O=C(Cn1cc(NC(=O)N2CCC(F)(F)C2)cn1)N1CCOCC1", + "Cc1ncc(C(=O)NC2CCCN(CC(F)(F)F)C2)c(C)n1", + "O=C(CCC(F)(F)F)N1CCCC(c2n[nH]c(C3CC3)n2)C1", + "O=C(Cn1nc(C(F)(F)F)cc1C1CC1)NN1CCCCC1", + "CC(C)(C)NC(=O)C1CCN(c2nccc(C(F)(F)F)n2)C1", + "CC(C)(C)NC(=O)C1CCN(c2cc(C(F)(F)F)ncn2)C1", + "O=C(C1CCCN(Cc2nnc(C(F)(F)F)o2)C1)N1CCSCC1", + "Cc1c(NC[C@H]2CCCN2S(C)(=O)=O)nn2c(C(F)(F)F)nnc2c1C", + "Cc1cc(F)cc(C(=O)NC2CCCC2CN)c1", + "Cc1cc(C(=O)NCC2CN(C)CCO2)ccc1F", + "COc1ccc(F)cc1C(=O)NCC1CN(C)CCO1", + "CS(=O)(=O)N1CCCN(C(C(=O)O)c2ccc(F)cc2)CC1", + "O=C(O)CS(=O)(=O)CCN1CCN(c2ccc(F)cc2)CC1", + "CC(=O)Nc1cc(S(=O)(=O)NC(C)(C)CCC(=O)O)ccc1F", + "Cc1cc(F)ccc1Cn1cc(C(C)(C)NS(C)(=O)=O)nn1", + "CCc1ncnc(OC2CCN(C(=O)CNC(C)=O)C2)c1F", + "Ic1cccc2c1CCN(C1CCCNC1)C2", + "O=C(Nc1cccnc1N1CCC(O)CC1)C1CC1", + "CCN(C(=O)NCc1noc2ccccc12)C(C)C", + "O=C(c1n[nH]c2c1CCC2)N1CCOCC1C1CC1", + "CC(O)C(C)(C)NC(=O)Cc1cn2ccccc2n1", + "CCCC1C(=O)NCCN1C(=O)Cc1ccncc1", + "Cc1cc(C#N)c(=O)[nH]c1C(=O)NCCCC(C)C", + "N[C@@H]1c2ccccc2C[C@H]1NC(=O)N1CCOCC1", + "CN1CCC(O)(CNCc2cc3cnccc3o2)C1", + "O=C(NCc1ccnc(N2CCOCC2)c1)C1CC1", + "O=C(NC1CCCc2[nH]c(=O)ccc21)C1CCCN1", + "Cc1ccc(CN(C)C(=O)c2cc(C(C)C)[nH]n2)o1", + "CCn1nc(C)c(C(=O)N(C)Cc2ccoc2)c1C", + "CN(C)S(=O)(=O)CCNCc1cccc2cccnc12", + "Cn1nc(C(C)(C)C)cc1NS(=O)(=O)c1ccccc1", + "Cc1cc(C)cc(C(C)NS(=O)(=O)c2cn(C)cn2)c1", + "Cc1ccc(S(=O)(=O)N2CCCC(c3ccn(C)n3)C2)s1", + "Cn1cnc(S(=O)(=O)NCC2(c3cccs3)CCCC2)c1", + "Cn1nccc1-c1csc(S(=O)(=O)NC2CCCCC2)c1", + "CCS(=O)(=O)NCCn1nc(-c2ccsc2)cc1C1CC1", + "Cc1nn(CCNS(=O)(=O)C2CC2)c(C)c1-c1cccs1", + "CCCn1nccc1-c1csc(S(=O)(=O)N2CCCC2)c1", + "Cc1nn(C)c(C)c1S(=O)(=O)N(Cc1ccsc1)C1CC1", + "Cc1nc(S(=O)(=O)N2CCSC(c3cccs3)CC2)cn1C", + "NC(=O)C1(NC(=O)c2cc(C3CC3)no2)CCCCC1", + "CC(O)C(=O)NC(C)(CO)Cn1cnc2ccccc21", + "CCC(CNC(=O)c1ccc2c(n1)CNCC2)C(=O)O", + "NCCOc1ccc(NC(=O)C2CCC(=O)NC2)cc1", + "CC1(C)C[C@H]2CN(C(=O)Cc3cc(=O)[nH]c(=O)[nH]3)C[C@H]21", + "O=C(O)CCCCNC(=O)C1CCc2ncncc2C1", + "CNC(=O)C1CCCCN1C(=O)COc1cccnc1", + "Cc1ncc(NC(=O)C(=O)N[C@H]2C[C@H]3CC(CO)C[C@H]32)s1", + "COc1ccccc1S(=O)(=O)N(C)Cc1cnn(C)c1C", + "CCc1ccccc1S(=O)(=O)Nc1nnc(C(C)(C)C)o1", + "CCc1ccc(O)c(NS(=O)(=O)c2c(C)nn(C)c2C)c1", + "CS(=O)(=O)N1CCC(CNc2nc3ccccc3o2)CC1", + "CCOC(=O)C(CC)Sc1ccc(NC(=O)C2CC2)nn1", + "Cc1cnc2n(c1=O)C(CC(=O)NCC1CCCO1)CS2", + "Cc1sc2nc(SCCCC(=O)NCCO)[nH]c(=O)c2c1C", + "CS(=O)(=O)c1cccc2sc(NCCN3CCOCC3)nc12", + "CCSC1=NCCN1C(=O)c1ccc(S(=O)(=O)N(C)C)cc1", + "CN1c2ccccc2N(CC(=O)NCC2CCCO2)S1(=O)=O", + "CCc1nnc(-c2ccc(S(=O)(=O)N3CCCC(C)C3)o2)o1", + "CN1c2ccc(NC(=O)C3CCOCC3)cc2N(C)S1(=O)=O", + "Cc1cc2c(cc1NC(=O)C1CCOC1)N(C)S(=O)(=O)N2C", + "CN(C)C(CNC(=O)NCc1cccs1)c1ccsc1", + "Cc1nc2c(c(NCc3cnn(C)c3)n1)CCCC2", + "Cc1cnc(C)c(N2CCC(c3ncc[nH]3)CC2)n1", + "Cc1ccc(-n2nccc2NC(=O)CC(C)(C)C)nn1", + "CC(=O)N1CCN(c2ncnc3[nH]c(C)c(C)c23)CC1", + "C[C@H](c1ccccc1)N(CC(N)=O)Cc1cn(C)nn1", + "CCc1cc(NC(=O)c2ccnn2C(C)C)nc(C)n1", + "Cc1cc(=O)[nH]c(CNc2cc(CC(C)C)ncn2)n1", + "Cn1ccc(-c2noc(C3CCN3C3CCCC3)n2)n1", + "CCc1nnc2ccc(N3CCOC4(CCC4)C3)nn12", + "CC1(C)CCN(Cc2nc(-c3ccncn3)no2)CC1", + "CS(=O)(=O)c1ccc(N2CCCC(Cn3ccnn3)C2)nc1", + "Cc1nc(N2CC(CN(C)S(C)(=O)=O)C2)c2ccncc2n1", + "Cc1nnsc1C(=O)N1CCN(Cc2c(C)noc2C)CC1", + "Cc1cc2c(N3CCN(S(=O)(=O)C4CC4)CC3)nccn2n1", + "CN(CC1CN(c2ncnc3[nH]ccc23)C1)S(=O)(=O)C1CC1", + "O=S(=O)(NC1CCN(c2nccn3nccc23)CC1)C1CC1", + "COCc1nsc(N2CCC(COc3cnccn3)CC2)n1", + "CN(C1CCCN(c2ncnc3cnccc23)C1)S(C)(=O)=O", + "CN(CC1CN(c2nccn3nccc23)C1)S(=O)(=O)C1CC1", + "CS(=O)(=O)N1CCC(CNc2ncnc3cnccc23)CC1", + "CN(C1CCN(c2ncnc3[nH]ccc23)C1)S(=O)(=O)C1CC1", + "CN(C1CCN(c2ccn3nccc3n2)C1)S(=O)(=O)C1CC1", + "Cn1ccc2c(N3CCN(S(=O)(=O)C4CC4)CC3)ncnc21", + "CN(CC1CN(c2ccc3nccn3n2)C1)S(=O)(=O)C1CC1", + "COc1ccccc1-n1nnnc1SCC(=O)NC(C)(C)C", + "CN(C1CCCN(c2nccc(C#N)n2)C1)S(=O)(=O)C1CC1", + "CCOc1cc(N2C[C@@H](OC)C[C@@H]2c2nnc(C)o2)ncn1", + "CCC(=O)N1CCC(NC(=O)Nc2ccc(C(N)=O)nc2)C1", + "Cc1cc(C)nc(OC2CCN(C(=O)N3CCNC3=O)C2)n1", + "CCOc1ccccc1CNCCNC(=O)c1nonc1N", + "CNS(=O)(=O)N1CCN(C(=O)Cc2c[nH]c3ncccc23)CC1", + "COc1ccnc(N2CCN(S(=O)(=O)c3cn[nH]c3C)CC2)c1", + "Cc1nc(S(=O)(=O)N2CCCC(Oc3ncccn3)C2)cn1C", + "Cn1cc(S(=O)(=O)N2CCC(COc3ncccn3)CC2)cn1", + "[N-]=[N+]=Nc1ccccc1COC(=O)NCCCC[C@H](N)C(=O)O", + "CC(=O)OCC(CCn1cnc2cnc(N)nc21)COC(C)=O", + "COC(=O)Cn1c(N2CCCC2)nc2c1c(=O)n(C)c(=O)n2C", + "COc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1S(N)(=O)=O", + "Cc1cccc(-c2nc(NC(=O)CSC(C)(C)C)n[nH]2)n1", + "Cc1nc(N2CCN(C(=O)c3cn[nH]c3C)CC2)sc1C", + "COc1cc(N2CCN(Cc3csc(C)n3)CC2)ncn1", + "Nc1nc(CSCc2ccco2)nc(N2CCCCC2)n1", + "Nc1nc(NCCN2CCOCC2)cc(-c2cccs2)n1", + "Cc1ccc(OCC2CCN(c3nc(C)ns3)CC2)nn1", + "Cc1cnc(OCC2CCCN(c3nc(C)ns3)C2)nc1", + "CCSC(C)c1nc(N)nc(Nc2ccccc2OC)n1", + "COCCc1nsc(N2CCN(c3ccccn3)CC2)n1", + "CCNc1nc(SCC(N)=O)nc2sc3c(c12)CCN(C)C3", + "Cn1ncc(CNc2nccn3nc(C(C)(C)C)cc23)n1", + "Cc1cc(N(C)C)nc(NCCNC(=O)c2cnccn2)n1", + "CC1CN(C(=O)c2cn(CC3CCC3)nn2)c2ncnn2C1", + "CCCn1nnnc1NCc1ccc2c(c1)n(C)c(=O)n2C", + "Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)[C@@H](N)CC(=O)O)[C@@H](O)[C@H]1O", + "Cc1nnc2ccc(N3CC(N(C)CCn4ccnn4)C3)nn12", + "NC1C2CCCC2C1OCc1ccccc1", + "CCOc1ccc2c(c1)C(C)=CC(C)(C)N2", + "CCN1CCC(C(=O)O)(c2ccccc2)CC1", + "Cc1ccccc1C1CC(C)N(CC(=O)O)C1", + "Cc1cccc(C2CCCN2CC(=O)O)c1C", + "c1ccc2c(c1)OCC(CN1CCCCC1)O2", + "CCC(=O)NC1CCc2cccc(OC)c2C1", + "CCCN1CCO[C@@H]2c3cc(O)ccc3OC[C@H]21", + "CC(C)=CCc1cc(CC(N)C(=O)O)ccc1O", + "Cc1cccc(C(=O)NC(CC(C)C)C(=O)O)c1", + "O=C(O)CC1CCN(C(=O)CCc2ccsc2)CC1", + "CC(C)S(=O)(=O)c1ccccc1C(=O)NC1CCC1", + "COc1ccc(C(=O)N[C@H](CC(C)C)C(=O)O)cc1", + "COc1ccc2c(c1)CC(CN1C[C@@H](O)[C@@H](O)C1)O2", + "CC(O)CCN(C)C(=O)c1cccc2c1OCCO2", + "Cc1occc1C(=O)NC1CCCCCC1C(=O)O", + "COc1ccc(C[C@H]2NC[C@H](O)[C@H]2OC(C)=O)cc1", + "COc1cccc(C(=O)NC(CC(C)C)C(=O)O)c1", + "COc1ccc(C(=O)NC(CC(C)C)C(=O)O)cc1", + "OC(COc1ccc2c(c1)OCO2)CN1CCCC1", + "CC(C)S(=O)(=O)NC(=O)c1ccc2c(c1)C(C)(C)CO2", + "COc1ccc(C)cc1S(=O)(=O)N1CC(O)(C2CC2)C1", + "COC(=O)CSC1CCN(S(=O)(=O)Cc2ccccc2)C1", + "COc1ccc(S(=O)(=O)NC(=O)C(C)OCC2CC2)cc1", + "CC(C)C(C)CC(=O)NS(=O)(=O)c1ccc2c(c1)OCO2", + "Cc1ccc(S(=O)(=O)N2CCOC(CC(=O)O)C2)cc1C", + "O=C(O)c1ccc(CCNS(=O)(=O)CC2CCCO2)cc1", + "COC(=O)COc1ccc(S(=O)(=O)NC2CCCC2)cc1", + "Cc1cc(OC2CCN(S(=O)(=O)C3CC3)CC2)cc(=O)o1", + "CS(=O)(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CCCO3)C1", + "CNc1ccccc1C(=O)OC1OC(C)C(O)C(O)C1O", + "COc1ccccc1S(=O)(=O)N1CCC(OCC(=O)O)CC1", + "Cc1oc(C(=O)N2CCCCC2CC(=O)O)cc1S(C)(=O)=O", + "COc1ccccc1S(=O)(=O)NCC1(C(=O)O)CCOCC1", + "COc1ccc(S(=O)(=O)N(C)C2CCOC2)c(CC(=O)O)c1", + "COc1cc(C(=O)NC2CCS(=O)(=O)C2)cc(OC)c1OC", + "CC(C)CNC(=O)/C=C/C=C/Cc1cccs1", + "CC(C)CC1COCCN1C(=O)Nc1ccncc1Br", + "COC(C)C(=O)N1CCc2c(Br)cnc(N(C)C)c2C1", + "CC(C)C1(CNC(=O)Nc2cc(=O)n(C)cc2Br)CC1", + "CC(C)(C)OC(=O)N1CCN(c2ccc(Br)cn2)CC1", + "O=C(CSC1CCCC1)N1CC(Cn2cc(Br)cn2)C1", + "CCOc1ccc(CNCC2CCCO2)cc1Br", + "CC(CS(=O)(=O)c1ccc(Br)cc1)N1CCCCC1", + "COc1c(Cl)cc(Cl)cc1CNCCN1CCOCC1", + "O=S(=O)(N1CCCC1)N1CCN(c2ccc(Cl)cc2)CC1", + "[O-][n+]1cccc(/C(Cl)=N/OCC(O)CN2CCCCC2)c1", + "C[C@@H]1CCC[C@H](C)N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1", + "O=C(C1CCC(F)(F)CC1)N1CCCC(c2nc(=O)[nH][nH]2)C1", + "CN=S(=O)(c1ccc(NC(=O)N2CCC(F)(F)C2)cc1)N(C)C", + "CCN1CCN(Cc2ccc(N)cc2C(F)(F)F)CC1", + "Cc1cc(C(F)(F)F)nn1CC(=O)N(C)C1CCCCC1", + "Cn1c(C(F)(F)F)nn(C2CCN(CC(=O)NC3CC3)CC2)c1=O", + "O=S(=O)(c1ccnc(N2CCCC(F)C2)c1)N1CCCC1", + "O=S(=O)(N1CCCC1)N1CCN(c2ccccc2F)CC1", + "CC(C)C(=O)Nc1nc(CC(=O)N2C[C@@H](F)C[C@H]2CO)cs1", + "c1ccc([C@@H]2C[C@H]2NC2CCNCC2)cc1", + "c1ccc(CN2CCC3(CC2)CNC3)cc1", + "NC1CC2CCC(C1)N2Cc1ccccc1", + "CN1CCN(S(=O)(=O)C2CC2)C(c2ccccc2)C1", + "CC(C(=O)N1C[C@@H](N)[C@H](c2ccccc2)C1)S(C)(=O)=O", + "Cc1cccc(CNC2(C(N)=O)CCS(=O)(=O)CC2)c1", + "COC(=O)c1nc(CCNC(=O)C(C)C2CC2)sc1C", + "COC1(C(=O)Nc2csc(C(N)=O)c2)CCCCCC1", + "Cc1ccccc1CN(C)C(=O)CN1CCCS1(=O)=O", + "CCc1ccc(C(=O)N2CCCN(CC(=O)O)CC2)s1", + "C=Cc1ccc(S(=O)(=O)N(CCC)CC(=O)NC)cc1", + "CCN(C(=O)N[C@@H](CCSC)C(=O)O)c1ccccc1", + "Cc1cccc(C2=N[C@H](C(C)C)CO2)c1NS(C)(=O)=O", + "Cc1nc(CC2CC2)sc1C(=O)N1CCC(S(C)(=O)=O)C1", + "CCC(Sc1nc2c(c(=O)n1CC)SC(C)C2)C(=O)OC", + "O=C(NCC1CCN(S(=O)(=O)C2CC2)CC1)c1ccsc1", + "O=C(O)c1cccc(CCNS(=O)(=O)N2CCCCC2)c1", + "CC1CCCN1S(=O)(=O)N[C@H](Cc1ccccc1)C(=O)O", + "CCS(=O)(=O)N1CCN(C(C(=O)O)c2ccccc2)CC1", + "Cc1cc(S(N)(=O)=O)cc(C(=O)NCC2CCCO2)c1C", + "O=C(c1ccoc1)N1CCN(C2CCS(=O)(=O)CC2)CC1", + "O=S(=O)(NCc1ccc2c(c1)OCO2)N1CCCCCC1", + "COCCNS(=O)(=O)c1ccc(N2CCCCC2=O)cc1", + "CCOC(=O)c1nc2c(s1)CN(C(=O)OC(C)(C)C)CC2", + "Cc1ccc(S(=O)(=O)N(C)CC(=O)N2CCOCC2)cc1", + "COc1cc(NS(=O)(=O)C(C)C)ccc1N1CCCC1=O", + "COc1ccccc1NC(=O)C1CCCN(S(C)(=O)=O)C1", + "COc1ccc(C)cc1S(=O)(=O)N(C)CC(=O)NC1CC1", + "O=C(NCc1cccs1)N1CCOC2(CCS(=O)(=O)CC2)C1", + "CS(=O)(=O)N1CCN(CCOc2cccc(C(=O)O)c2)CC1", + "CCOC(=O)Cn1cc(S(=O)(=O)N2CCCCC2)ccc1=O", + "CNS(=O)(=O)C1CCN(S(=O)(=O)c2cccc3c2OCC3)CC1", + "CC1(C)CC1C(=O)NCc1nc2c(s1)CCCC2", + "CC(=O)N1CCN(c2ncc3c(n2)CCCC3)CC1", + "Cc1nccc(C(=O)N2CCN3CCCCC3C2)n1", + "O=C(CC1CC2CCC1C2)N1CCCc2n[nH]nc21", + "CC(C)C(O)Cc1cn([C@@H](C)c2ccccn2)nn1", + "CN(C(=O)C1NCc2ncncc21)C1CCCCC1", + "CC(=O)N1CCCN(C(=O)Nc2ccncc2C)CC1", + "O=C(Nc1cnn(CC2CC2)c1)N1CC(O)C2(CC2)C1", + "Cc1nc(N2CC3CCN(C)CC3C2)ccc1[N+](=O)[O-]", + "CC1CN(C(=O)C2CCCc3[nH]ncc32)CC(=O)N1C", + "CCC1CC(Cc2nc(-c3cncn3C)no2)CCO1", + "CC#CCCCC(=O)Nc1c(C(N)=O)n[nH]c1C(C)C", + "COc1c(C(=O)NCCSC(C)C)cnc2c1cnn2C", + "Cc1nn(C)c2ncc(S(=O)(=O)N3CCC(C)CC3)cc12", + "CCCCCCn1c(=O)c2c(nc3n2CCS3)n(C)c1=O", + "COCc1nnc(NC(=O)C(CC(C)C)n2cccc2)s1", + "CSc1nc(C)cc(N2CCOC(C(=O)NC3CC3)C2)n1", + "COCCNC(=O)NCCc1ccc(-c2cnn(C)c2)s1", + "CCCS(=O)(=O)N1CCN(c2nc3ccccc3[nH]2)CC1", + "CCOC(=O)C1=C(C)NC(=S)NC1c1cn(CC)nc1C", + "O=S(=O)(C1CC1)N1CCN(c2ncnc3c2CCC3)CC1", + "CCOc1ncccc1CNC(=O)N1CCNC(=O)C1C", + "O=C([C@@H]1C[C@H]2CC[C@@H]1O2)N1CCC(c2n[nH]c(=O)[nH]2)CC1", + "CCNC(=O)N1CCN(C(=O)c2ccn(C)c(=O)c2)CC1", + "O=C(NCC1CCCO1)c1cc(N2CCOCC2)ncn1", + "CC1(C)CC(NC(=O)Nc2ccc(C(N)=O)nc2)CCO1", + "CN(C)C(=O)c1cc(NC(=O)NC2(C)CCOC2)ccn1", + "CC(C)CCN(C)C(=O)c1nc(S(N)(=O)=O)c2ccccn12", + "COc1ccc(C)cc1Cn1nnc(C(C)(C)S(C)(=O)=O)n1", + "CC(C)n1nc2c(S(=O)(=O)N3CCCCC3)cccn2c1=O", + "O=C1NCCN1C(=O)NCC(c1ccco1)N1CCSCC1", + "Cc1cc(CN2CCC(S(=O)(=O)c3nccn3C)CC2)on1", + "CN(C)C(=O)C1(CNC(=O)c2cc(C(=O)O)[nH]n2)CCCC1", + "NC(N)=NCCC[C@H](NC(=O)OCc1ccccc1)C(=O)O", + "COc1cc(OC)nc(N2CCOC(C(=O)NC3CC3)C2)n1", + "CCOC(=O)N1CCN(C(=O)c2cnn3c2OCCC3)CC1", + "COc1cnc(N2CCOC(C(=O)N3CCOCC3)C2)nc1", + "Cc1cnc(N(C(=O)N2CCOCC2)C(=O)N2CCOCC2)s1", + "COC(=O)c1csc(S(=O)(=O)N2CCN(C(C)C(=O)NC(N)=O)CC2)c1", + "Cc1cc(C)c(CNc2nc(C(C)(C)C)ns2)c(=O)[nH]1", + "CCc1nn(C)cc1NC(=O)c1csc(C(C)(C)C)n1", + "Cc1csc(C(C)NC(=O)Cc2c(C)nn(C)c2C)n1", + "Cn1cc(CNC(=O)Nc2cnc(C(C)(C)C)nc2)cn1", + "COc1nc(C)cc(N2CCC(c3nncn3C)CC2)n1", + "CN(C(=O)c1n[nH]nc1-c1ccnn1C)C1CC(C)(C)C1", + "CCn1cc(CC(=O)N2CCCC(c3ncc[nH]3)C2)nn1", + "Cc1cc(C)n(CC(=O)NC[C@H]2CC[C@@H](c3ncn[nH]3)O2)n1", + "Cc1nc(C(C)(C)C)[nH]c(=O)c1C(=O)NC(C)c1ncn[nH]1", + "Cc1nc([C@@H]2CC[C@H](CNC(=O)c3cnn(C)c3C)O2)n[nH]1", + "CCn1cnc2c(N3CCOC(CNC(C)=O)C3)ncnc21", + "Cn1ncc2c(N3CCOCC3)nc(N3CCOCC3)nc21", + "CN(C(=O)OC(C)(C)C)C1CN(c2ccc3nncn3n2)C1", + "CN(CC1CN(c2ncnc3ncn(C)c23)C1)S(=O)(=O)C1CC1", + "Cn1ncc2c(N3CCC(NS(=O)(=O)C4CC4)CC3)ncnc21", + "Cc1cc(N2CC(CN(C)S(=O)(=O)C3CC3)C2)n2ncnc2n1", + "Cc1sc(-n2cnnn2)c(C(=O)NCCN2CCOCC2)c1C", + "Cc1nnc2ccc(N3CC(CN(C)S(=O)(=O)C4CC4)C3)nn12", + "CCOc1cnc(-c2noc(C3CCN(S(=O)(=O)NC)CC3)n2)cn1", + "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O", + "COCc1cn(C2CC3CCC(C2)N3c2nc(C)ns2)nn1", + "Cc1cnc(NC(=O)CC2(Cn3cnnn3)CCCCC2)s1", + "CSc1ncc(C)c(N2CCN(Cc3noc(C)n3)CC2)n1", + "CCNc1nc(C(=O)N2CCN(c3nc(CC)ns3)CC2)cs1", + "CC(C)Cc1cc(-c2nn3c(CSC(C)C)nnc3s2)n[nH]1", + "c1c(C2CC2)nnn1C1CCN(Cc2nnnn2C2CC2)C1", + "O=S(=O)(c1ccc(Br)o1)N1CCN(C2CCCCC2)CC1", + "O=S(=O)(Cc1ccc(Br)cc1)NCCCN1CCOCC1", + "O=C(NC1CCCCC1)N1CC(Cn2cc(Br)cn2)C1", + "CC1(C)CC(NC(=O)NCCc2ccc(Cl)s2)CCO1", + "CN1CCC(CNS(=O)(=O)Cc2ccccc2Cl)CC1", + "CN(C)CC1CSCCCN1S(=O)(=O)c1cccc(Cl)c1", + "CC(C)(CC1CCCN(c2ncncc2Cl)C1)C(N)=O", + "Cc1nc(Cl)cc(N2CCN(C(=O)OC(C)(C)C)CC2)n1", + "CC(C)(C)OC(=O)N1CCC(Nc2cc(Cl)ncn2)CC1", + "Cc1nn(CC(F)F)c(C)c1C(=O)N(C)C1CCCOC1", + "CC1CCCN(C(=O)Cc2csc(NCC(F)F)n2)C1C", + "CC(C)Cn1ncc(NC(=O)N2CCNC(=O)C2C)c1C(F)F", + "O=C(O)CC1CCN(C(=O)C2CCC(F)(F)CC2)CC1", + "CC(C)n1ccc(C(=O)NC2CCCN(CC(F)(F)F)C2)n1", + "CC(C)[C@H](NC(=O)N1CCOC(c2ccnn2C)C1)C(F)(F)F", + "CC(C)c1cc(NC(=O)N2CCN(CC(F)(F)F)C(C)C2)no1", + "Cc1cc(CC(C)NC(=O)N2CCC(O)(C(F)(F)F)CC2)n[nH]1", + "CCC(C)Nc1nc(OC(C(F)(F)F)C(F)(F)F)nc(N(CC)CC)n1", + "CCc1ncnc(N2CCCN(S(=O)(=O)C3CC3)CC2)c1F", + "CN(C1CCN(c2ncnc(C3CC3)c2F)CC1)S(C)(=O)=O", + "CCc1ncnc(N2CCC(NS(=O)(=O)C3CC3)CC2)c1F", + "Cc1nc(N2CC(N(C)C(=O)OC(C)(C)C)C2)[nH]c(=O)c1F", + "CC(C)(C)OC(=O)NCCCCn1nc(I)c2c(N)ncnc21", + "C[C@@H](N)C1CCC(C(=O)Nc2ccncc2)CC1", + "CCc1cc(N2CCCC(CCC(=O)O)C2)ncn1", + "CCN(CC)C1CCN(C(=O)c2cccc(=O)[nH]2)C1", + "CC(C)(C)c1ncc(NC(=O)C2CCOCC2)cn1", + "CC(C)Nc1ccc(C(=O)NC2(C)CCOC2)cn1", + "O=C(Nc1nnc(CC2CCCC2)o1)C1CCCC1", + "CC1(C)CC(=O)NCCN1Cc1ncc(C2CC2)o1", + "CCN(CC1CCCO1)C(=O)Nc1ccncc1C", + "O=C(CC1CCCNCC1)NCc1ccc[nH]c1=O", + "CC(=O)N1CCC(CNC(=O)c2ccn(C)c2)CC1", + "CCC1(NC(=O)Nc2cccnc2OC)CCOCC1", + "Cc1nn(C)c(C)c1CCC(=O)N1CCCC1C(=O)O", + "CCCNC(=O)C1CCCN(C(=O)c2ncoc2C)C1", + "Cc1n[nH]c(C)c1CC(=O)N1CCCCC1CC(=O)O", + "CN(C)c1ccc(C(=O)NCC2(O)CCOCC2)cn1", + "Cc1cnn(CCC(=O)N2CCC(CC(=O)O)CC2)c1", + "Cc1nn(C)c(C)c1CC(=O)N(CC(=O)O)CC1CC1", + "C=CCN(C(=O)c1c(C)nn(C)c1C)C1CCS(=O)(=O)C1", + "COCC(=O)N1CCN(C(=O)NCc2ccc(C)s2)CC1", + "Cc1ncccc1C(=O)NCC1CCN(S(C)(=O)=O)CC1", + "Cc1ccc(S(=O)(=O)NC(=O)NN2CCCCCC2)cc1", + "Cc1nc(CN2CCOC(C(=O)N3CCOCC3)C2)cs1", + "CCc1cnc(OC2CCN(S(=O)(=O)C3CC3)CC2)nc1", + "COc1ccc(CN2CCN(S(=O)(=O)C3CC3)CC2)cn1", + "Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1", + "COC(=O)N1CCC(CNC(=O)NCc2cccs2)CC1", + "CCOC(=O)N1CCc2nc(NC(=O)C(C)(C)C)sc2C1", + "O=C(NCC1(N2CCOCC2)CCSCC1)c1ccno1", + "CCOCCCNS(=O)(=O)c1cc(-c2cc(C)[nH]n2)sc1C", + "COC1CCCC(NC(=O)CCn2cc[nH]c(=O)c2=O)C1", + "CC(CC12CCCN1C(=O)C1CCCN1C2=O)OC(N)=O", + "COc1cc(C(=O)OCCCCN=C(N)N)cc(OC)c1O", + "CCNC(=O)CN1CCN(S(=O)(=O)c2cc(C(=O)O)sc2C)CC1", + "O=C(C1CCCN(Cc2cncs2)C1)N1CCSCC1", + "Cc1c(C(=O)N(C)c2cnn(C)c2)cnn1CC(C)C", + "CN(C)C(=O)CN1CCC(NC(=O)c2ccnnc2)CC1", + "CCc1onc(C)c1NC(=O)NCc1c(C)nn(C)c1C", + "CN(C)C(=O)c1cc(NC(=O)N2CC(N(C)C)C2)ccn1", + "CC(C)CN1CCOC(CNc2nnc(-c3ccon3)s2)C1", + "CCN1C(=O)C2CN(Cc3nc(C(C)C)ns3)CCN2C1=O", + "CCCS(=O)(=O)NC1CC(N(C)c2ncnc3[nH]ccc23)C1", + "Cc1cc(N2CCCC(N(C)S(C)(=O)=O)C2)n2nccc2n1", + "Cc1cnn(CC2CN(S(=O)(=O)c3c(C)nn(C)c3C)C2)c1", + "CC(C)CC(C)OC(=O)NC(C)c1nnc2c(=O)[nH]ccn12", + "CNC(=O)CN1CCCN(c2nccc(C)c2[N+](=O)[O-])CC1", + "CC1CN(Cc2nc3c([nH]2)c(=O)n(C)c(=O)n3C)CC(C)O1", + "CC(C)C(NC(=O)N1CCN(c2ncccn2)CC1)C(=O)O", + "CC(=O)NCC(=O)N1CCC(Oc2ccc(N(C)C)nn2)C1", + "CCCC(=O)NCC(=O)Nc1cnc(N2CCOCC2)nc1", + "COc1nccnc1NC1CCN(C(=O)CNC(C)=O)CC1", + "COc1c(C)cnc(Cn2nnc(C(C)(C)S(C)(=O)=O)n2)c1C", + "CC(C)CSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O", + "CN1CCN(C(=O)Nc2ccc3c(c2)N(C)S(=O)(=O)N3C)CC1", + "CN(C)C(=O)c1cn[nH]c1NCc1ncc(C(C)(C)C)s1", + "CCOc1cccc(CNCCCSc2nnnn2C)c1", + "CCc1nc(C(C)NC(=O)NC2CCCc3cn[nH]c32)n[nH]1", + "CN(C)c1nc(CNC(=O)Cn2cccc2)nc(N(C)C)n1", + "CCCOc1ccc(Oc2nc(NCC)nc(N(C)C)n2)nn1", + "CC(C)(C)NC(=O)COc1ccc(CNn2nnnc2N)cc1", + "CCOCC(=O)N1CCN(c2ncnc3c2nnn3CC)CC1", + "Cn1c(-c2ccn[nH]2)nnc1N1CCC(N2CCCS2(=O)=O)CC1", + "CCNc1nc(NCC)nc(Nc2nc(C)c(C(=O)OCC)s2)n1", + "Cc1cc(N(C)C)nc(N2CCN(c3nnc(C)s3)CC2)n1", + "CCN[C@H](Cc1ccccc1)[C@H]1CCCO1", + "NCC(c1ccc(O)cc1)C1(O)CCCCC1", + "Cc1ccc(C(=O)NCC2(O)CCCCCC2)o1", + "Cc1oc(C(C)C)cc1C(=O)NCC1CCCO1", + "COc1cccc(C(=O)NC(CO)CC(C)C)c1", + "CC1(C(=O)O)CCCN(C(=O)C2CC=CCC2)C1", + "O=C(NC1(C(=O)O)CCCC1)C1CC12CCCC2", + "CC(C)CS(=O)(=O)C1CCCN(C(=O)c2ccsc2)C1", + "CCc1occc1C(=O)N(C)CC1(O)CCOCC1", + "O=C(O)C1CCCN(C(=O)C2CC23CCOCC3)C1", + "CCOc1ccc(S(=O)(=O)NC(=O)CC(C)(C)C)cc1", + "O=C(O)C1(C(=O)NCC2CCS(=O)(=O)C2)CC2(CCC2)C1", + "CCOC(=O)c1ccc(CP(=O)(OCC)OCC)cc1", + "CCOCCN1C2CCC1CC(n1cc(Br)cn1)C2", + "CCN(CC)CCNC(=O)c1cc(Br)c(N)cc1OC", + "CC(C)NCCN(C(C)C)S(=O)(=O)c1ccc(Cl)cc1Cl", + "CC(C)(C)OC(=O)NC1CCCN(Cc2cnc(Cl)s2)C1", + "CC(C)(C)OC(=O)NC1CCN(Cc2cnc(Cl)s2)CC1", + "Cc1ccc(Cl)c(OCC(O)CNC(C)(C)C)c1", + "CC1(CNC(=O)[C@]23CCC[C@H]2NCC3)CC(F)(F)C1", + "CN(CC(F)(F)F)C(=O)N1CCCC(C(=O)NCC2CC2)C1", + "CN(C)CCNC(=O)NC1CCN(c2ncccc2F)C1", + "CN[C@H]1CN(Cc2ccccc2)CC[C@H]1C", + "CN[C@@H]1CN(Cc2ccccc2)CC[C@@H]1C", + "CCN(CC)CC(=O)Nc1c(C)cccc1C", + "O=C(C1CC12CCNCC2)N1CC2CCC(C1)O2", + "CC(C)CN(CC(C)C)C(=O)c1cncc(O)c1", + "CCN(C)C(=O)Oc1cccc([C@H](C)N(C)C)c1", + "CC(C)(C)OC(=O)N[C@H](CN)Cc1ccccc1", + "CC(C)(C)OC(=O)NC[C@@H](N)Cc1ccccc1", + "CN(C)S(=O)(=O)N1CCC(Cc2ccccc2)CC1", + "CC(N)CCNS(=O)(=O)c1ccc2c(c1)CCCC2", + "CC(C)Cc1nc(C(=O)NC2(C)CCOCC2)cs1", + "CC1CCCCN1S(=O)(=O)c1ccc(CCN)cc1", + "CC1CC(C)CC(c2nc(C3(S(C)(=O)=O)CC3)no2)C1", + "CCOC(=O)Cc1cccc(S(=O)(=O)NC(C)CCN)c1", + "CN(C(=O)N1CC2C3CCC(O3)C2C1)C1CCS(=O)(=O)C1", + "CCN(CC)C(C)CNS(=O)(=O)c1ccc2c(c1)OCO2", + "CC1(C)CCCN(S(=O)(=O)c2cnc(C3OCCO3)s2)CC1", + "CNC1CCN(S(=O)(=O)c2cc(S(C)(=O)=O)ccc2C)CC1", + "CN(C)S(=O)(=O)c1cc(S(C)(=O)=O)ccc1NCC1CCC1", + "CC1CC(NC(=O)c2ccnc(CN)c2)CCN1C", + "CC1CC(n2nnc3c2CN(C(=O)C(C)C)CC3)C1", + "CN(C)C(=O)c1ccc(N2CCC(CCN)C2)nc1", + "CN(C(=O)NC1CCc2cn[nH]c2C1)C1CCCC1", + "CC1(CNC(=O)c2cnn(C3CCCNC3)c2)CC1", + "CC1CC(NC(=O)Nc2cnc(C(C)(C)C)nc2)C1", + "Cc1nccc(NC2CCN(C(=O)C(C)C)CC2)n1", + "CNC(=O)Nc1cnc(N2CCCCC2C)c(C)c1", + "C[C@H]1CN(C2COC2)C[C@H](C)N1c1ccc(N)nc1", + "Cn1ccnc1COCC(=O)NC12CCCC1NCC2", + "CN(Cc1ccn[nH]1)C(=O)CCC(=O)NC1CCCC1", + "CCN(Cc1cc(-c2cnn(C)c2C)no1)[C@@H](C)CO", + "Cn1cncc1CCC(=O)NCC(=O)N1CCCCC1", + "CCC(CC)n1ncc(C(=O)N2CCNC(=O)C2)c1C", + "Cc1nnc(C2CC(NC(=O)N3CCCCCC3)C2)o1", + "COc1ccc(NC(=O)NCC2CCN(C)CC2)cn1", + "N/C(=N\\OCC(O)CN1CCCCC1)c1cccnc1", + "C1CC(c2nsc(N3CC(N4CCOCC4)C3)n2)CCO1", + "O=C(NCC1(N2CCOCC2)CCCCC1)c1cnsn1", + "Cc1nc(C2CC2)nc(N2CCN(S(C)(=O)=O)CC2)c1C", + "O=C(CN1CCN(CC(O)C2CC2)CC1)Nc1nccs1", + "CCOC(=O)c1cnc(SCCN2CCCCC2)nc1N", + "CCc1cnc(N2CC(CN(C)S(=O)(=O)C3CC3)C2)nc1", + "Cc1cc(C)nc(N2CCC(N(C)S(=O)(=O)C3CC3)C2)n1", + "CN(CC1CN(c2ncnc3c2CCCC3)C1)S(C)(=O)=O", + "Cc1cc(N2CCCC(NS(=O)(=O)C3CC3)C2)nc(C)n1", + "O=S(=O)(N1CCCCC1)N1CCN(c2ccccn2)CC1", + "Cc1cc(C)nc(N2CC(CN(C)S(=O)(=O)C3CC3)C2)n1", + "CSc1nccc(N2CCN(C(=O)OC(C)(C)C)CC2)n1", + "COC(=O)c1cc(NC(=O)NCC2(C(C)C)CC2)n(C)n1", + "Cn1nc(C2CCCOC2)cc1NC(=O)N1CCCCO1", + "Cc1[nH]ncc1CNC(=O)N1CCCCC1CCC(=O)O", + "CN(C)C(=O)CCNC(=O)Nc1noc2c1CCCCC2", + "Cc1nnc(C2CN(C(=O)NCC3CCCC3)CCO2)o1", + "COCc1cc(NC(=O)NC2CCOC(C)(C)C2)ncn1", + "O=S(=O)(C1CCN(c2nccc(CO)n2)CC1)N1CCCC1", + "CCc1ncncc1C(=O)NC1CCN(S(=O)(=O)CC)CC1", + "O=C(c1cn[nH]c1)N1CCC(S(=O)(=O)N2CCCCC2)CC1", + "CCCOc1nccnc1N1CCC(NS(=O)(=O)C2CC2)C1", + "CC(C)c1nnc(N2CCOC(C(=O)N3CCOCC3)C2)s1", + "CC(C)NC(=O)NS(=O)(=O)c1cnccc1N1CCCCC1", + "CCCOCC(=O)N1CCCC1c1n[nH]nc1C(=O)OCC", + "COC(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)c1ccc(C)cc1", + "Cn1cc(N2CCC(NS(=O)(=O)C3CC3)CC2)c(=O)n(C)c1=O", + "Cc1cc(OC2CCN(S(=O)(=O)N3CCOCC3)C2)nc(C)n1", + "COCC1(CNc2nccn3c(C)nnc23)CCNCC1", + "CCS(=O)(=O)N1CCN(c2nnc(-c3cccn3C)n2C)CC1", + "CCCS(=O)(=O)N1CCN(c2ccc3nnc(CC)n3n2)CC1", + "CCCS(=O)(=O)NCCn1ncc2c(N3CCCC3)ncnc21", + "O=C(CCn1cncn1)N1CCN(C(=O)N2CCOCC2)CC1", + "CC(C)[C@H](N)C(=O)OCC(CO)OCn1cnc2c(=O)nc(N)[nH]c21", + "CSc1ncn(-c2nc(N(C)C)nc(N3CCCCCC3)n2)n1", + "Cc1c(O)cc(CC(O)C(C)C(O)C(C)C)oc1=O", + "O=C(NS(=O)(=O)CC1CCCCC1)C1CCCC1C(F)F", + "O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O", + "Cc1noc(C2CCN(CC3CCCCO3)CC2)n1", + "Cc1cc(C2CCCN2C(=O)NCCC(C)C)no1", + "CCC(CC)n1nc(C(=O)N2CC(C)(O)C2)cc1C", + "CCOC1CC2(CCN(c3nc(C(C)C)no3)C2)C1", + "CO[C@H]1C[C@H](c2nnc(C)o2)N(CC2CCCC2)C1", + "CCC(NC(=O)c1cc(=O)[nH]n1C)C1CCCCC1", + "CC(C)c1n[nH]c2c1CN(C(=O)OC(C)(C)C)CC2", + "O=C1COC2(CCN(C(=O)NC3CCCCC3)CC2)N1", + "CCCCS(=O)(=O)N1CCC(c2nnc(C3CC3)o2)CC1", + "Cc1cccnc1OCC1CCN(S(=O)(=O)N(C)C)CC1", + "CCOc1ccc(CN2CCN(S(=O)(=O)CC)CC2)cn1", + "O=C1NCCCC1N1CCOC(C(=O)N2CCSCC2)C1", + "CCCOc1ccc(CN2CCC(NS(C)(=O)=O)C2)cn1", + "CCn1cc(S(=O)(=O)N2CCC(O)(C(C)(C)C(=O)O)CC2)cn1", + "CCCCCCOc1nsnc1C1=CCCN(C)C1", + "CCCCC(=O)N1CCN(Cc2nc(C)cs2)CC1", + "C1CCC(n2nnnc2N2CCC(C3CC3)C2)CC1", + "CC(C)c1nnc2n1CC(NC(=O)N1CCCC1)CC2", + "CN1C[C@@H]2CCCN(C(=O)NCc3cncn3C)[C@@H]2C1", + "O=C(CN1CCC(c2ncn[nH]2)CC1)N1CCCCC1", + "CC(C)(C)c1ccnc(N2CCCN(C(N)=O)CC2)n1", + "CN(C)c1cnc(C(=O)N2CCCC(N(C)C)C2)cn1", + "CCC(C)Sc1nnc(-c2cn(C)nc2OC)n1CCOC", + "O=S(=O)(NC1CCCN(Cc2nnc3n2CCC3)C1)C1CC1", + "Cn1cc(C(=O)NCC2(N3CCSCC3)CCOCC2)nn1", + "COCCn1nc(C)c(NC(=O)N2CCNC(=O)C2C)c1C", + "CC(C)(CNC(=O)CCn1cc([N+](=O)[O-])cn1)N1CCCC1", + "COc1nc(OC)nc(N2CCC(C(=O)NC(C)(C)C)C2)n1", + "COCc1cn(C2CCN(C(=O)NC3CCOCC3)C2)nn1", + "COc1nc(NC2CCN(C3CCOCC3)C2)nc(OC)n1", + "CNS(=O)(=O)N1CCN(C(=O)c2ccn(C3CCCC3)n2)CC1", + "CN1CCN(C(=O)C2c3cnn(C)c3CCN2S(C)(=O)=O)CC1", + "Cn1ncnc1CN1CCCC(C(=O)N2CCSCC2)C1", + "CCCc1nsc(N(C)Cc2cc(C(C)(C)C)n[nH]2)n1", + "Cc1cc(CC(C)CC(C)(C)C)n(O)c(=O)c1", + "CCOC(CC)C(=O)N1CCC2(CC1)CC2C(=O)O", + "CC1COCCN1C(=O)CC1(CC(=O)O)CCCC1", + "O=C(O)CCN(CC1CCCO1)C(=O)C1CCCOC1", + "NC1CCCC(C(=O)N2C3CCC2CC(O)C3)C1", + "CC(C)C[C@@H]1COC(C2=N[C@H](CC(C)C)CO2)=N1", + "CC(NC(=O)NC1CC(C(=O)O)C1)C1CCCCC1", + "CC1CCN(C(=O)CN2CCCC2(C)C(=O)O)CC1", + "CCOCC1CCCN(C(=O)[C@H]2CCCC(=O)N2)C1", + "CC(=O)N1CCC(CN(C)C(=O)C2(O)CCCC2)C1", + "COCC1(C(=O)NC2CC(=O)N(C(C)(C)C)C2)CC1", + "CCC1C(=O)NCCN1C(=O)CCC1CCCCO1", + "CCCNC(=O)C1CCN(C(=O)C2CCOC2)CC1", + "CC(C)(C)OC(=O)N1CCC2(CCCNC2=O)CC1", + "CC(C)CS(=O)(=O)NCC(c1ccoc1)N1CCSCC1", + "CC(O)(CO)CNC(=O)C1CCCN(C(=O)C2CC2)C1", + "CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O", + "CC(C)=CCNC(=O)N1CCOC2(CCS(=O)(=O)CC2)C1", + "CCOC(=O)N1CCC(NC(=O)CC(C)CC(=O)O)CC1", + "COC(=O)[C@H](C[C@@H]1CCCNC1=O)NC(=O)OC(C)(C)C", + "CN[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@@]3(O)C(=O)C[C@@H](C)O[C@H]3O[C@@H]2[C@H]1O", + "CCn1cnnc1NC(=O)CC1CCCCC1(C)C", + "Cc1cc(NCCN2CCOC(C)(C)C2)nc(C)n1", + "CC1(Cn2cc(CNC3CCCCC3)nn2)COC1", + "CC(C)CC(C)n1nccc1NC(=O)N1CC(C)C1", + "Cc1[nH]ncc1CCCNC(=O)N1CCCCC1C", + "Cc1cc(CN2CCN(C(=O)[C@@H](N)C(C)C)CC2)on1", + "CC(NC(=O)Nc1ccn(C(C)C)n1)C1CCCCO1", + "CCc1nn(C)cc1NC(=O)NCC1(O)CCCCC1", + "Cc1nonc1CC(=O)N1CCN(C)CC1CC(C)C", + "Cn1nccc1NC(=O)NC(C)(CO)C1CCCCC1", + "CC1(C)CC(NC(=O)Nc2nnc(C(C)(C)C)s2)CCO1", + "CC(C)n1ncnc1CNS(=O)(=O)CC12CCC(CC1)C2", + "CC(C)CS(=O)(=O)N1CCCC(c2nnc3n2CCC3)C1", + "Cc1cc(N(C)C2CCN(S(=O)(=O)C(C)C)CC2)ncn1", + "Cc1nc(N2CCN(S(C)(=O)=O)CC2)cc(C(C)(C)C)n1", + "CC(C)c1nnc(N2CCN(C(=O)OC(C)(C)C)CC2)s1", + "CCNS(=O)(=O)c1cccnc1N1CCN(C(C)C)CC1", + "CCCc1nnsc1C(=O)NC1CCN(CCOC)CC1", + "Cc1cnn(CCN2CCCN(S(=O)(=O)C3CC3)CC2)c1", + "CC(C)(C)c1nnc(N2CCCC(NS(=O)(=O)C3CC3)C2)s1", + "CON1CCC(CC(=O)NC(C)c2nn(C)cc2O)CC1", + "CCCCS(=O)(=O)N1CCC(Oc2ccc(N(C)C)nn2)C1", + "CC(C)NS(=O)(=O)c1cnccc1N1CCN(CCO)CC1", + "CCCS(=O)(=O)N1CCCC(Oc2nccnc2N(C)C)C1", + "O=C1NCCN1C(=O)NCC1(N2CCOCC2)CCSCC1", + "CC(C)c1noc(CN2CCC(NS(=O)(=O)C3CC3)CC2)n1", + "CC[C@H](CO)NC(=O)Nc1ccc(S(=O)(=O)NC(C)(C)C)cn1", + "COc1nn(C)cc1C(=O)NCC1(OC)CCN(S(C)(=O)=O)CC1", + "CN1CCN(C)C(CNC(=O)N2CCC(O)(C(F)(F)F)CC2)C1", + "O=C(NC1CCCCC1)N1CCN(C2CC2)CC1", + "CC(C)C(C)(NCc1nc(C(C)(C)C)co1)C(N)=O", + "CC(=O)NCCCNC(=O)C1CSCN1C(=O)C(C)(C)C", + "CC(C)C1CN(S(=O)(=O)c2cnn(C(C)C)c2)CCCO1", + "CC(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(CO)C(=O)O", + "C[C@H]1O[C@H](OC2[C@@H](O)[C@@H](O)C(O)[C@H](O)[C@H]2O)[C@@H](N)C[C@@H]1N=C(N)C(=O)O", + "CC(C)CC1CN(C)CCN1C(=O)CCc1cn[nH]n1", + "CCCCC/C=C/C=C/C(=O)NCC(C)C", + "CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O", + "C=C(C)[C@@H]1CC[C@](C)(O)[C@@H]([N+]2([O-])CCOCC2)C1", + "O=C(O)CCC1CCCN(S(=O)(=O)CCC2CCC2)C1", + "O=C(NCC1(OCCO)CCSCC1)C1CCOCC1", + "COC(=O)CC[C@H](NC(=O)OC(C)C)C(=O)OC(C)(C)C", + "CC(C)(C)OC(=O)N1CCC2(CCNCC2)CC1", + "CC(C)(C)OC(=O)N1CCCCC12CCCNC2", + "CC(C)(C)OC(=O)N1CCC2(CCCNC2)CC1", + "CC(C)(C)OC(=O)N1CCC2(CCC(N)C2)CC1", + "CC(C)(C)OC(=O)NCC12CCC(N)(CC1)CC2", + "CC(C)(C)OC(=O)NC1CCCC12CCNCC2", + "CC(C)(C)OC(=O)N1CCCC2(CCNCC2)C1", + "CC(C)(C)OC(=O)N1CC2(CCC(CN)CC2)C1", + "CC(C)(C)OC(=O)N1CCCC2(CCCNC2)C1", + "CC(C)(C)OC(=O)N1CC(CC2CCNCC2)C1", + "CS(=O)(=O)N1CCCC(NC2CCC23CCCC3)C1", + "CCOC(=O)N1CCC(NCC2CCCC2O)CC1", + "CC(C)(C)OC(=O)N1CC(CCN2CCOCC2)C1", + "C[C@@H]1OCC2(CCNCC2)[C@@H]1NC(=O)OC(C)(C)C", + "CCC(CC)(CNC(=O)N1CCC(C)(C(=O)O)C1)OC", + "CC(C)(C)OC(=O)C1CN(C(=O)OC(C)(C)C)CCN1", + "COC1(CS(=O)(=O)N2CC3CCCC3(N)C2)CCOCC1", + "CC(C)(C)OC(=O)NC1CCN(C2CCS(=O)(=O)C2)CC1", + "Cc1cc(N2CCCCC2)nc(NCCNS(=O)(=O)N(C)C)n1", + "CCC(N)(CC)CNC(=O)[C@]12CNC[C@H]1CCOC2", + "CC(C)N(CCNC(=O)CN1CCCC1=O)C(C)C", + "CN(C)C(=O)[C@H]1CC[C@H](N)[C@H](NC(=O)OC(C)(C)C)C1", + "CC(C)(C)NC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CCN1", + "CCS(=O)(=O)N1CCN(C(=O)NC2CCOC(C)(C)C2)CC1", + "CC(C)OC(=O)[C@@]12CCCN1C[C@@H](O[Si](C)(C)C)C2", + "COC(=O)C(C)(C)CS(=O)(=O)N1CC(C)CCCC1C", + "CN(C(=O)OC(C)(C)C)[C@H](CN)C[C@H]1CCCOC1", + "CCC(C)(C)OCC(O)CN1CCN(CCO)CC1", + "O=C(O)c1cc(C(=O)O)c2c(n1)C(=O)C(=O)c1cc(C(=O)O)[nH]c1-2", + "O=c1c(Cl)c(Cl)cnn1-c1cc(Nc2c(F)cccc2F)ncn1", + "Clc1ccc(-c2nn3c(-c4ccncc4)nnc3s2)c(Cl)c1", + "O=C(Nc1ccc(Cl)c(-c2nc3ncccc3o2)c1)C(F)(F)F", + "Fc1ccc(-c2cn3cc(C(F)(F)F)cc(Cl)c3n2)cc1", + "FC(F)(F)Oc1ccc(-c2ccc3nnc(C(F)(F)F)n3c2)cc1", + "Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(Br)cc23)c1F", + "Brc1ccc(-c2nc(-c3ccc4nncn4c3)no2)cc1", + "O=C(NNc1cccc(Cl)n1)c1cn2cc(C(F)(F)F)cc(Cl)c2n1", + "N#C/C(=C/c1cc(Cl)cc(Cl)c1)c1cccnc1", + "O=C(N/N=C/c1ccoc1)c1sc2cccc(Cl)c2c1Cl", + "O=C(Nc1nccs1)c1ccc(-c2ccc(Cl)cc2Cl)o1", + "O=C(O)c1nnn(-c2cc(F)cc(F)c2)c1-c1ccccn1", + "Fc1ccc(-c2cn3nc(-c4cccs4)sc3n2)cc1", + "O=C1c2ccccc2-c2n[nH]c3cccc1c23", + "O=c1ccc2nccc3c4ccccc4n1c23", + "O=C(Nc1cccc2ncccc12)c1ccc(Br)o1", + "O=C(Nc1cccc2cccnc12)c1ccc(Br)o1", + "O=C(Nc1nc(-c2ccc(Br)cc2)cs1)c1ccco1", + "O=C(Nc1ccc(Br)c2cccnc12)c1cccs1", + "N#Cc1ccc(NC(=O)Nc2ccccc2Br)c2n[nH]nc12", + "COc1cc2ccccc2c(=O)c2cc(Br)sc12", + "O=c1nc(SCc2ccc(Cl)c(Cl)c2)nc2ccccn12", + "N#C/C(=C1/SC[C@@H](c2ccc(Cl)cc2Cl)S1)n1ccnc1", + "O=C(COC(=O)c1ccncc1)c1ccc(Cl)c(Cl)c1", + "CSc1nc2cc(Oc3cccc(Cl)c3Cl)c(Cl)cc2[nH]1", + "O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1ccc(O)cc1F", + "Fc1ccc(Nc2nc(-c3cccc(Cl)c3)cs2)nc1", + "O=C(Nc1nc(-c2ccccc2)cs1)c1ccc(Cl)s1", + "O=C(O)c1nnn(-c2ccc(Cl)cc2)c1-c1ccncc1", + "O=C(Nc1nnc(-c2cccnc2)s1)c1ccc(Cl)cc1", + "Clc1ccccc1C1=Nn2c(nnc2-c2ccco2)SC1", + "Clc1ccc(Cc2nn3c(-c4ccco4)nnc3s2)cc1", + "Clc1ccc(Cc2nnc3sc(-c4cccs4)nn23)cc1", + "Clc1ccccc1-c1nnc2n1N=C(c1cccs1)CS2", + "Cc1cccc2sc(NC(=O)c3nccc(C(F)(F)F)n3)nc12", + "Cc1nc2cc(NC(=O)c3nccc(C(F)(F)F)n3)ccc2s1", + "N#Cc1ccc(NCc2cc(F)cc(C(F)(F)F)c2)cn1", + "O=C(Nc1nc(-c2ccc(F)cc2)cs1)c1cccs1", + "Fc1ccc(Cc2nnc3sc(-c4ccco4)nn23)cc1", + "Fc1ccc(-c2nnc3n2N=C(c2cccs2)CS3)cc1", + "COc1ncc2cc3ccccc3nc2c1C#N", + "O=C(Nc1ccc(-c2nn3cnnc3s2)cc1)c1cccs1", + "c1coc(-c2nn3c(Cn4nnc5ccccc54)nnc3s2)c1", + "Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)O)cc21", + "Cn1cnc2c(F)c(Nc3ccc(Br)cc3F)c(C(=O)O)cc21", + "Brc1cc(-c2ccccn2)nc(-c2ccccn2)c1", + "Brc1ccc(-c2nc3n(n2)Cc2ccccc2-3)cc1", + "O=C1Cc2c([nH]c3ccc(Br)cc23)-c2ncccc2N1", + "O=C(Nc1cccc2cccnc12)c1cncc(Br)c1", + "O=C(Nc1cc(-c2ccccn2)no1)c1ccccc1Br", + "O=C(Nc1cnc(-c2ccccc2)nc1)c1ccc(Br)o1", + "O=C(Nc1nc(-c2ccccc2)ns1)c1cccc(Br)c1", + "O=S(=O)(Nc1cccc2cccnc12)c1ccc(Cl)c(Cl)c1", + "O=c1ccc(-c2cccs2)nn1Cc1ccc(Cl)c(Cl)c1", + "O=C(Cc1nc2ccccc2s1)Nc1c(Cl)cccc1Cl", + "COc1ccccc1Oc1c(Cl)nc(-c2ncccn2)nc1Cl", + "Cc1c(Cl)c(C)[n+]([O-])c(Cl)c1-c1noc(-c2cc(O)c(O)c([N+](=O)[O-])c2)n1", + "Cc1nnc2n1-c1sc(Cl)cc1C(c1ccccc1Cl)=NC2", + "O=C(NCc1ccc(F)cc1F)c1cn2cc(Cl)ccc2n1", + "O=c1ccc(-c2ccco2)nn1Cc1c(F)cccc1Cl", + "O=C(CSc1nc(=O)n2cc(Cl)ccc2n1)c1ccccc1", + "O=C(Nc1c(Cl)ccc2nsnc12)c1ccc2c(c1)OCCO2", + "O=C(Nc1nc(-c2ccccc2)ns1)c1ccccc1Cl", + "O=C(Nc1nc(-c2ccncc2)cs1)c1cccc(Cl)c1", + "O=C(Nc1ccc(Cl)c(C(=O)O)c1)c1ccc2c(c1)OCO2", + "O=C(CSc1nc2ccccc2s1)c1ccc(Cl)cc1", + "O=C(COc1ccccc1)Nc1nc2c(F)cc(F)cc2s1", + "Nc1nc(-c2ccc(F)cc2)nn1C(=O)c1ccc(F)cc1", + "O=c1n(Cc2ccc(F)c(F)c2)nc2c(-n3ccnc3)nccn12", + "O=C(Nc1ccc(-c2ccn[nH]2)cc1)c1nccc(C(F)(F)F)n1", + "Cc1nc(-c2c(C(F)(F)F)oc3cc(O)cc(C)c3c2=O)cs1", + "NC(=O)c1cc(NC(=O)c2ccccc2OC(F)(F)F)ccc1F", + "Fc1ccc(OCc2nnc3sc(-c4cccnc4)nn23)cc1", + "Fc1ccccc1Cc1nnc2sc(-c3cccnc3)nn12", + "C=Cc1cc(O)cc2nc(-c3ccc(O)c(F)c3)oc12", + "O=C(O)c1cc(-c2cccnc2)nc2ccccc12", + "O=C(O)c1cc(-c2ccncc2)nc2ccccc12", + "COc1ccc2c3ccnc4ccc(=O)n(c2c1)c43", + "COc1c(O)c(=O)n2c3ccccc3c3ccnc1c32", + "Nc1c(C(=O)c2ccccc2)sc2[nH]c(=O)c(C(=O)O)cc12", + "Cc1occc1-c1nnc(SC2=CS(=O)(=O)c3ccccc32)o1", + "c1csc(-c2nn3c(C4COc5ccccc5O4)nnc3s2)c1", + "O=C(O)c1nnn(-c2ccc3c(c2)OCO3)c1-c1ccncc1", + "N#Cc1cccc(C(=O)Nc2cccc(-c3nn[nH]n3)c2)c1", + "Cc1nc2ccccn2c1-c1nnc2sc(-c3cnccn3)nn12", + "O=c1cc(-c2ccccc2)oc2ccccc12", + "O=c1cc(-c2ccccc2)oc2ccc(O)cc12", + "O=c1c(-c2ccccc2)coc2cc(O)ccc12", + "O=c1cc(-c2ccccc2)oc2cc(O)ccc12", + "O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12", + "O=c1cc(-c2ccccc2)oc2c(O)c(O)ccc12", + "O=c1cc(-c2ccccc2)oc2cc(O)cc(O)c12", + "O=C1/C(=C/c2ccc(O)c(O)c2)Oc2ccccc21", + "O=c1cc(-c2ccccc2O)oc2ccc(O)cc12", + "O=C1/C(=C/c2ccc(O)cc2)Oc2cc(O)ccc21", + "O=c1cc(-c2ccccc2)c2c(O)cc(O)cc2o1", + "O=c1cc(-c2ccc(O)cc2)oc2cccc(O)c12", + "O=c1cc(-c2ccc(O)cc2)oc2cc(O)ccc12", + "O=c1c(O)c(-c2ccc(O)cc2)oc2ccccc12", + "O=c1c(O)c(-c2ccccc2)oc2ccc(O)cc12", + "O=c1c(O)c(-c2ccccc2)oc2cc(O)ccc12", + "O=c1cc(-c2ccccc2)c2cc(O)c(O)cc2o1", + "O=c1cc(-c2ccc(O)c(O)c2)oc2ccccc12", + "O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)ccc12", + "O=c1cc(-c2ccc(O)c(O)c2O)oc2ccccc12", + "O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12", + "O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12", + "O=c1cc(-c2ccccc2)oc2cc(O)c(O)c(O)c12", + "O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)ccc12", + "O=c1cc(-c2ccccc2)oc2c(O)c(O)cc(O)c12", + "Cc1cc(O)c2c(=O)c3c(O)cccc3c(=O)oc2c1", + "O=C(O)COc1ccc2c(=O)c3ccccc3oc2c1", + "O=c1c(-c2ccc(O)cc2)coc2cc(O)c(O)cc12", + "O=C1/C(=C/c2ccc(O)c(O)c2)Oc2cc(O)ccc21", + "O=c1c(-c2ccc(O)c(O)c2)coc2cc(O)ccc12", + "O=c1cc(-c2ccc(O)cc2)oc2cc(O)c(O)c(O)c12", + "O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)ccc12", + "O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12", + "Cc1cc(O)c2c(=O)c3c(C(=O)O)cc(O)cc3oc2c1", + "O=C1/C(=C/c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c21", + "O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)ccc12", + "O=C1/C(=C/c2cc(O)c(O)c(O)c2)Oc2cc(O)cc(O)c21", + "O=c1c(O)c(-c2c(O)cccc2O)oc2cc(O)cc(O)c12", + "O=c1cc(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12", + "COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1O", + "Cn1nc(-c2ccc(Br)cc2)c2ccccc2c1=O", + "Cc1nn(-c2ccc(Br)cc2)c2c(=O)ccccc12", + "O=c1c2ccccc2ncn1Cc1ccc(Br)cc1", + "Cc1c(C(=O)Nc2cccnc2)oc2ccc(Br)cc12", + "Cc1ccc2oc(C(=O)Nc3cccc(Br)c3)cc2n1", + "Cc1cc(NC(=O)c2ccco2)c2cc(Br)ccc2n1", + "O=C(CSc1nc2ccccc2[nH]1)c1ccc(Br)cc1", + "Cn1c(=O)c2sccc2n2c(SCc3cccc(Br)c3)nnc12", + "Brc1ccc(C2C=C(c3cccs3)Nc3nncn32)cc1", + "O=C(Cc1ccc(F)cc1)N/N=C/c1ccc(Cl)cc1Cl", + "Clc1ccc(CNc2ncnc3ccc(Cl)cc23)cc1", + "Cc1cc(C)n(/N=C/c2c(Cl)cccc2Cl)c(=O)c1C#N", + "O=c1c(Cl)c(NCc2ccccn2)cnn1-c1cccc(Cl)n1", + "O=C(NCc1ccc2c(c1)OCO2)c1c(Cl)cccc1Cl", + "O=C(Nc1cc(Cl)cc(Cl)c1)c1ccc2c(c1)OCCO2", + "Nc1nc2cc(C(F)(F)F)ccc2n1Cc1ccc(Cl)cc1", + "O=C(Cc1cccc(Cl)c1)Nc1n[nH]c2cccc(F)c12", + "COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1O", + "Cc1cccn2c(=O)nc(SCc3c(F)cccc3Cl)nc12", + "Cc1cc(-c2nnc(N)nc2-c2ccc(F)cc2)cc(Cl)n1", + "Cc1nnc(NC(=O)c2nc(S(=O)(=O)Cc3ccc(F)cc3)ncc2Cl)s1", + "O=C(NCc1cncc(-c2ccoc2)c1)c1ccc(Cl)s1", + "O=C(NCc1ccnc(-c2ccco2)c1)c1ccc(Cl)s1", + "O=S(=O)(Nc1cccnc1)c1ccc(Cl)c2ccccc12", + "C/C(=N\\NC(=O)c1sc2ccccc2c1Cl)c1ccco1", + "O=C(COc1ccc(Cl)cc1)Nc1ccc2ncsc2c1", + "O=C(NCc1cc(-c2ccc(Cl)cc2)on1)c1ccco1", + "Oc1ccc(Nc2nc(-c3ccc(Cl)cc3)cs2)cc1", + "Cc1ccc2c(Cl)c(C(=O)Nc3cccnc3)sc2c1", + "O=C(Cc1ccccc1Cl)Nc1nc2ccccc2s1", + "Clc1cccc(CSc2ccc(-c3ccco3)nn2)c1", + "O=c1c2ccccc2[nH]c(=S)n1Cc1ccccc1Cl", + "O=c1nc(SCc2cccc(Cl)c2)[nH]c2ccccc12", + "CC(=O)CSc1ncnc2scc(-c3ccc(Cl)cc3)c12", + "O=C(CSc1nc2cc(Cl)ccc2s1)Nc1ccccc1", + "S=c1[nH]cc(-c2ccccc2)n1-c1cccc(Cl)c1", + "O=S(=O)(Nc1ccc(-c2cncnc2)cn1)c1cccc(Cl)c1", + "O=C(N/N=C/c1cn[nH]c1-c1ccc(Cl)cc1)c1cccs1", + "Fc1ccc(CNc2ncnc3ccc(F)cc23)cc1", + "Cc1cc(C(=O)NCc2cc(-c3ccc(F)cc3F)on2)no1", + "Cc1sc2ncn(/N=C/c3c(F)cccc3F)c(=O)c2c1C", + "Cc1cccc(NC(=O)c2ccc(C(F)(F)F)cc2C(=O)O)n1", + "COc1ccc(C(F)(F)F)cc1NC(=O)c1ccc2nccn2n1", + "Cc1cccc(NC(=O)c2nnn(-c3ccc(C(F)(F)F)cc3)n2)n1", + "O=C(Nc1ccc(F)c(C(F)(F)F)c1)c1cc(C2CC2)ncn1", + "O=S(=O)(Nc1cccc(F)c1)c1ccc2ncccc2c1", + "O=C(Cc1cccc(F)c1)Nc1cc(-c2cccs2)no1", + "O=S(=O)(Nc1cnc2ccccc2c1)c1ccc(F)cc1", + "O=C(NCc1cc(-c2ccccc2F)on1)c1cccs1", + "O=C(c1ccnc2nc[nH]c12)N1CCc2ccc(F)cc21", + "O=C(c1ccc2n[nH]c(=O)n2c1)N1CCc2cc(F)ccc21", + "O=C(NCc1nccnc1-c1ccsc1)c1cncc(F)c1", + "CC#CCSc1nnc2c(=O)n(-c3ccc(F)cc3)ccn12", + "Cc1cnc(C(=O)Nc2nc(-c3ccccn3)cs2)c(F)c1", + "Cc1cc(C(=O)Nc2nc(-c3cccnc3)cs2)ncc1F", + "O=C(NCc1nccnc1-c1cccs1)c1ccncc1F", + "Fc1ccc(-n2nnnc2CSc2nc3ccccc3[nH]2)cc1", + "N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O", + "N[C@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O", + "O=C(CSc1nnc2ccccn12)c1ccc2c(c1)OCO2", + "O=C(Nc1nncs1)c1ccc(S(=O)(=O)c2ccccc2)cc1", + "CN1C(=O)c2cccc3c(S(=O)(=O)Nc4nccs4)ccc1c23", + "O=C(NC(=S)Nc1nc2ccccc2s1)c1ccccc1", + "COc1cccc(-c2cn3nc(-c4cccs4)sc3n2)c1", + "O=C(NC(=S)Nc1cccc2ncccc12)c1cccs1", + "CC1=Nn2c(nc3scc(-c4ccccc4)c3c2=O)SC1", + "COc1ccc2nc(Nc3nc4ccccc4s3)sc2c1", + "Cc1nnc2sc(-c3ccc(NC(=O)c4ccco4)cc3)nn12", + "Cc1ccc(-c2nnc3sc(-c4cc(C)on4)nn3c2=O)cc1", + "NC(=O)c1nccnc1C(=O)Nc1cccc(-c2ncco2)c1", + "Oc1cc(CSc2ncnc3nc[nH]c23)c2ccccc2n1", + "COc1cccc(-c2nnc3sc(-c4cccnc4)nn23)c1", + "Cc1ccncc1Nc1nc(-c2ccc3nsnc3c2)cs1", + "O=C(O)Cc1cccc2oc(-c3ccccc3)nc12", + "O=C(O)Cn1c2ccccc2c(=O)c2ccccc21", + "O=c1[nH]c2ccccc2c(-c2cccc(O)c2)c1O", + "O=C1CCN(C(=O)c2ccc(Br)cc2)c2cnccc2N1", + "O=C1CCc2cc(NC(=O)c3cncc(Br)c3)ccc2N1", + "O=c1c(NCc2cccs2)nccn1-c1ccc(Br)cc1", + "COc1ccc(Br)c(C(=O)Nc2cccc(-c3nn[nH]n3)c2)c1", + "O=C1Cc2ccccc2C(c2ccc(Br)cc2)N1", + "Nc1c(CC(=O)O)cccc1C(=O)c1ccc(Br)cc1", + "O=C(NCc1ccc2c(c1)OCO2)c1cccc(Br)c1", + "O=C1CC(c2ccccc2Br)Sc2ccccc2N1", + "Brc1ccc(SCCc2nc3ccccc3o2)cc1", + "O=C(c1ccc(Cl)cc1Cl)N1CC(Oc2ccncc2)C1", + "O=C(O)Cc1ccc(NC(=O)Nc2ccc(Cl)cc2Cl)cc1", + "Cc1ccc(-c2cc3nc(C)cc(C(F)(F)Cl)n3n2)cc1", + "Cc1ccc(Cl)cc1NC(=O)c1ccc(OC(F)F)cc1", + "O=C(NCCS(=O)(=O)c1ccc(C(F)(F)F)cn1)c1ccc(Cl)cc1", + "CCc1nc2c(NC(=O)c3ccc(F)c(Cl)c3)cccn2n1", + "O=C(Cc1c(F)cccc1Cl)Nn1nnnc1Nc1ccccc1", + "Clc1ccc(Nc2cccc(-c3cn[nH]c3)c2)cc1", + "Nc1cccc(Nc2ncc(-c3ccc(Cl)cc3)o2)c1", + "Cc1ccc(-n2c(C)nc3cc(Cl)ccc3c2=O)nc1", + "COc1ccc(Cl)cc1NC(=O)c1n[nH]c2ccccc12", + "COc1ccc(Cl)cc1C(=O)Nc1nc2ccccc2[nH]1", + "Cc1nc(CNC(=O)c2cnco2)oc1-c1ccc(Cl)cc1", + "CC(Oc1cccc(Cl)c1)c1nc(-c2ccc(=O)[nH]c2)no1", + "COc1ccc(Cc2nc(-c3ccc(=O)[nH]c3)no2)cc1Cl", + "COc1c(Cl)cc(-c2nc3ncccc3o2)cc1NC(C)=O", + "O=C(CCl)Nc1cccc(NC2=NS(=O)(=O)c3ccccc32)c1", + "O=C(NC(=S)Nc1ccc(Cl)cn1)c1ccc2c(c1)OCCO2", + "O=S(=O)(NCc1nccnc1-c1ccco1)c1ccccc1Cl", + "COc1ccc(Cl)cc1-c1n[nH]c(=S)n1-c1ccccc1", + "COc1ccccc1-c1n[nH]c(=S)n1-c1ccc(Cl)cc1", + "Cc1cccc2sc(NC(=O)Nc3ccc(Cl)cc3)nc12", + "CC(=O)Nc1nc(CSc2ccnc3cc(Cl)ccc23)cs1", + "Clc1ccccc1Nc1ncnc2sc3c(c12)CCC3", + "Clc1ccc2nc(N3CCc4sccc4C3)cnc2c1", + "Clc1ccccc1-c1csc2ncnc(NC3CC3)c12", + "Clc1cccc(CSc2ncn(-c3ccccc3)n2)c1", + "Cc1c(C(=O)Nc2cccnc2Cl)cnn1-c1ccccn1", + "O=C(Cc1nc(-c2ccccn2)n[nH]1)Nc1ccc(Cl)cc1", + "O=C(NCc1ccccc1Cl)c1nnn(-c2ccccc2)n1", + "Cc1c(Cl)cccc1NC(=O)c1ccc(-n2ccnc2)nn1", + "CN(C(=O)c1nnn(-c2ccc(Cl)cc2)n1)c1ccccc1", + "O=C(NCc1ccccn1)c1cn(-c2cccc(Cl)c2)nn1", + "Cc1nc(C(=O)Nc2cccnc2)nn1-c1cccc(Cl)c1", + "Cc1ccc(C2=Nc3ccc(Cl)cc3OC2)cc1", + "O=C(O)c1cccc2c1N(S(=O)(=O)c1ccccc1Cl)CC2", + "O=C(O)CC(NC(=O)c1ccncc1)c1ccc(F)cc1F", + "COC(=O)c1ccc(CSc2nc(C(F)F)cc(C)c2C#N)o1", + "COc1ccc2nc(C(=O)NCc3cc(F)ccc3F)cn2n1", + "O=c1c2c(nc3cc[nH]n13)CCN(S(=O)(=O)c1cc(F)cc(F)c1)C2", + "Fc1cc(F)c2nc(NC3CN(c4ccccn4)C3)sc2c1", + "Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=O)c1c(F)cccc1F", + "O=C(c1cccc(-c2noc(C(F)(F)F)n2)c1)N1C2COCC1C2", + "Cc1cc(NC(=O)COC(=O)c2cccc(NC(=O)C(F)(F)F)c2)no1", + "FC(F)(F)c1cc(NCC2Cc3ccccc32)n2ncnc2n1", + "FC(F)(F)c1cccc(Nc2c3c(nc4ncnn24)CCC3)c1", + "C[C@H](NC(=O)c1ccnc2ccnn12)c1ccc(C(F)(F)F)nc1", + "COc1ccc(C(F)(F)F)cc1NC(=O)Nc1ccccc1F", + "Cc1cc(F)ccc1NC(=O)c1ccc2nccn2c1", + "NC1N=C(c2ccccc2)c2cccc(F)c2NC1=O", + "O=C(Nc1cccnc1)C1CC(c2ccc(F)cc2)=NO1", + "Cc1cn2c(=O)c(C(=O)NCc3ccc(F)cc3)cnc2s1", + "COc1ccc2sc(NC(=O)c3cc(C)c(F)cn3)nc2c1", + "CCOC(=O)c1cn2cc(-c3ccc(F)cc3)[nH]c(=O)c2n1", + "C[C@@H](NC(=O)c1ccc2ncsc2c1)c1ncccc1F", + "Cc1ccn2c(=O)nc(SCc3ccccc3F)nc2c1", + "Cc1ccc2nc(NC(=O)Nc3ccc(F)cc3)sc2c1", + "Cc1nc2cc(NC(=O)c3ccc(F)c(C)n3)ccc2s1", + "Cc1nc2cc(NC(=O)c3ncc(F)cc3C)ccc2s1", + "Cc1cc2c(SCC(=O)Nc3ccc(F)cc3)ncnc2s1", + "COc1ccc(C(=O)Nc2cccc(-c3nn[nH]n3)c2)c(F)c1", + "Cc1ccc(C)c(-n2sc3cc(F)ccc3c2=O)c1", + "CCc1cc2cc(C(=O)Nc3ccccc3F)sc2s1", + "Fc1ccccc1OCCSc1nc2ccccc2s1", + "O=C1N=C2C=CC=CN2C12Cc1ccccc1C2", + "NC(=O)N1c2ccccc2C=Cc2ccccc21", + "O=C(Nc1ccc2[nH]ccc2c1)c1ccccc1", + "O=C(O)c1cc2ccccc2n1Cc1ccncc1", + "NC(=O)N1c2ccccc2CC(=O)c2ccccc21", + "Cn1cccc1/C=C1\\C(=O)NC(=O)c2ccccc21", + "Cc1ccc(C(=O)Nc2noc3ccccc23)cc1", + "O=C(O)c1nn(Cc2ccccc2)c2ccccc12", + "COc1cccc(-c2nc(=O)c3ccccc3[nH]2)c1", + "O=C(/C=C\\Nc1cccc([N+](=O)[O-])c1)c1ccccc1", + "CCOC(=O)c1c[nH]c2c(ccc3cccnc32)c1=O", + "COC(=O)c1[nH]c(=O)c2ccccc2c1-c1ccc[nH]1", + "O=C(O)CCSc1nnc(-c2cccc3ccccc23)o1", + "O=C(O)CCSc1nnc(-c2ccc3ccccc3c2)o1", + "O=C(c1cc2ccccc2o1)N1CC(Oc2nccs2)C1", + "O=c1nc(CS(=O)(=O)c2ccccc2)[nH]c2ccccc12", + "CCOc1ccc2nc(Sc3ncccc3C(=O)O)sc2c1", + "Cc1ccc(C(=O)Nc2scc(-c3cccs3)c2C(N)=O)o1", + "CN(C1=NS(=O)(=O)c2ccccc21)c1ccccc1C(=O)O", + "NS(=O)(=O)c1ccc(Nc2cc(=O)oc3ccccc23)cc1", + "COC(=O)c1ccc2c(ccn2S(=O)(=O)c2ccccc2)n1", + "O=S(=O)(c1ccc2c(c1)OCCO2)n1cnc2ccccc21", + "O=C1NN=C(CS(=O)(=O)c2ccccc2)Oc2ccccc21", + "COC(=O)c1sccc1NC(=O)CSc1nc2ccccc2o1", + "Cc1ocnc1C(=O)NCc1c(C(=O)O)oc2ccccc12", + "O=c1c2sccc2n(CC2COc3ccccc3O2)c(=O)n1O", + "Cc1ccc(Sc2cncc3sc(C(N)=O)cc23)cc1", + "O=C(CSc1ccccc1)Nc1ccc2scnc2c1", + "CSc1cccc(C(=O)Nc2ccc3scnc3c2)c1", + "Nc1nc(-c2ccc(-c3ccccc3)cc2)cs1", + "Cc1nc2ccccc2nc1N=Nc1ccccc1", + "O=C(Nc1ccccc1)c1cn[nH]c1-c1ccccn1", + "Cc1noc(-c2ccccc2C(=O)Nc2ccncc2)n1", + "Cn1ccc(C(=O)Nc2nc3c(s2)COc2ccccc2-3)n1", + "O=C(c1cccnc1)N1CC(c2nc(-c3ccsc3)no2)C1", + "CCOc1cccc(-c2nn3c(-c4ccco4)nnc3s2)c1", + "O=C(CSc1nc(=O)c(Cc2cccnc2)n[nH]1)c1cccs1", + "Cc1cc([N+](=O)[O-])cnc1Oc1ccc(-n2cccn2)cc1", + "O=C(O)c1cccc(CNC(=O)c2ccc3n[nH]nc3c2)c1", + "O=C(Cc1n[nH]c(=O)c2ccccc12)Nc1ccc[nH]c1=O", + "Cc1nc(-c2cccc(NC(=O)c3ccc(C(=O)O)s3)c2)n[nH]1", + "COc1cc(/C=N/n2cnnc2)ccc1OC(=O)c1cccs1", + "COc1cccc(OCc2nn3c(-c4ccco4)nnc3s2)c1", + "Cc1ccc(OCc2nnc3sc(-c4cccs4)nn23)cc1", + "COc1ccc(-c2nnc3sc(Cc4cccs4)nn23)cc1", + "Cc1cc(C)n(-c2ncnc3scc(-c4cccs4)c23)n1", + "Cc1cc(C)cc(-c2nnc3sc(-c4cccs4)nn23)c1", + "c1ccc(CCc2nnc3sc(-c4cccs4)nn23)cc1", + "Cc1cnc(Cn2cnc3c(nnn3-c3ccccc3)c2=O)o1", + "Cn1nnc2ccc(-c3noc(CNC(=O)c4cccs4)n3)cc21", + "Cc1nc2ccccc2nc1CSc1ncnc2nc[nH]c12", + "c1ccc(-n2nnnc2SCc2nc3ccccc3[nH]2)cc1", + "Cn1c(Sc2nnnn2-c2ccccc2)nc2ccccc21", + "O=C(/C=C/c1ccccc1)c1ccc(O)cc1", + "O=C(/C=C/c1ccc(O)cc1)c1ccccc1", + "O=C(/C=C/c1ccccc1O)c1ccccc1", + "O=C1CC(c2ccccc2)Oc2cc(O)ccc21", + "O=C1c2ccc(O)cc2OCC1c1ccc(O)cc1", + "O=C(/C=C/c1ccc(O)cc1)c1ccc(O)cc1O", + "O=C(/C=C/c1ccccc1)c1c(O)cc(O)cc1O", + "O=C1c2ccc(O)cc2OC[C@@H]1c1ccc(O)cc1", + "COc1c(O)ccc2c(=O)c3c(OC)cccc3oc12", + "COc1cc(O)c2c(=O)c3c(C)cc(O)cc3oc2c1", + "O=C1C[C@@H](c2ccc(O)c(O)c2)Oc2cc(O)ccc21", + "O=C(/C=C/c1ccc(O)cc1)c1c(O)cc(O)cc1O", + "O=C(/C=C/c1ccc(O)c(O)c1)c1ccc(O)c(O)c1O", + "COc1cc(O)c(C(=O)O)c(-c2c(C)cc(C(=O)O)oc2=O)c1", + "Clc1cnn(CC2CN(c3ncc4cc(Br)ccc4n3)C2)c1", + "O=C(NC1CCN(CC(F)(F)F)C1=O)c1[nH]c2ccccc2c1Br", + "CC(=O)Nc1ccc2c(c1)c1cc(Br)ccc1n2C", + "O=C1CNC(c2ccccc2)c2cc(Br)ccc2N1", + "CC1(c2ccc(Br)cc2)NC(=O)c2ccccc2N1", + "O=C(Cc1ccccc1)N/N=C/c1ccc(Br)cc1", + "O=C(Cc1ccc2c(c1)CCO2)Nc1ccc(Br)cn1", + "CC(=O)N1N=C(c2ccc(Br)cc2)CC1c1ccco1", + "CNC(=O)C1Cc2ccccc2N1C(=O)c1ccc(Br)o1", + "O=C1CC(NCc2ccco2)C(=O)N1c1ccc(Br)cc1", + "N#Cc1cccc(N2CCC(Oc3ccncc3Br)C2)n1", + "CCc1nc2c(NC(=O)c3ccccc3Br)cccn2n1", + "N#Cc1cc(Br)cnc1N1CC(COc2cccnc2)C1", + "N#Cc1cc(N2CCC(Oc3ccncc3Br)C2)ccn1", + "Cc1cn2nc(C(=O)NCc3ccc(Br)cc3)ccc2n1", + "O=C(NCCNC(=O)c1ccc(Cl)c(Cl)c1)c1ccncc1", + "O=C(Cc1csc(NC(=O)C2CC2)n1)Nc1ccc(Cl)c(Cl)c1", + "NCCOc1ccc(Cl)cc1C(=O)Nc1ccc([N+](=O)[O-])cc1Cl", + "N/C(=N\\N=C\\c1ccc(Cl)cc1)N/N=C/c1ccc(Cl)cc1", + "Clc1cccc(CNCc2ccc3c(c2)OCO3)c1Cl", + "O=C(O)C1C2C=CC(C2)C1C(=O)Nc1ccc(Cl)c(Cl)c1", + "O=C(CSCc1c(Cl)cccc1Cl)Nc1ccccc1", + "Cc1nc2c(F)cc(-c3nc(Cl)ncc3F)cc2n1C(C)C", + "Cc1cc(C(=O)Nc2ccc(F)cc2Cl)nc(C2CC2)n1", + "O=C(Nc1ccc(Cl)c(F)c1)c1cc2c(nn1)CCCC2", + "O=C(NC1CN(c2ccccn2)C1)c1ccc(F)cc1Cl", + "Cc1cc(C(=O)N2CC(C(=O)Nc3ccc(F)c(Cl)c3)C2)no1", + "CC(=O)c1ccc(CCNC(=O)c2c(F)cccc2Cl)s1", + "Cc1nc2ccccc2n1Cc1ccc(Cl)cc1", + "S=C(NCc1ccc2c(c1)OCO2)Nc1ccc(Cl)cc1", + "O=C(CSc1nc(=O)[nH]c2c1CCC2)c1ccc(Cl)cc1", + "Cc1ccc2c(c1)NC(SCc1ccccc1Cl)=NS2(=O)=O", + "CCSc1nc2ccc(NS(=O)(=O)c3ccccc3Cl)cc2s1", + "O=C(O)CCNC(=O)c1ccc(NC(=O)c2ccc(Cl)o2)cc1", + "Cc1ccc2c(Cl)c(C(=O)n3nc(C)cc3C)sc2c1", + "O=C(c1cccs1)N1CCN=C1SCc1ccccc1Cl", + "COC(=O)C(C)Sc1ccc2nnc(-c3ccc(Cl)cc3)n2n1", + "NCCc1cn(S(=O)(=O)c2c(Cl)nc3sccn23)c2ccccc12", + "COC(=O)Cn1c(C)cc(=O)n2nc(-c3ccccc3Cl)nc12", + "CSc1ccc(Cl)c(C(=O)Nc2cccn3c(C)nnc23)c1", + "Cn1/c(=N/NC(=O)Nc2ccc(Cl)cc2)sc2ccccc21", + "O=C(NCc1cn(Cc2ccccc2Cl)nn1)c1cccs1", + "O=C(Nc1cccn2c(C3CCC3)nnc12)c1ccc(Cl)s1", + "Cn1nc(-c2ccncc2)cc1CNC(=O)c1ccc(Cl)s1", + "O=C(NCCn1ccc(-c2ccncc2)n1)c1ccc(Cl)s1", + "Cc1cn(C)nc1C(=O)Nc1nc(-c2ccc(Cl)cc2)cs1", + "O=C(Nc1ccc(OC(F)F)cc1)c1cc2c(nn1)CCC2", + "Cc1cc(=O)n2c(n1)SCC2CC(=O)Nc1ccc(F)c(F)c1", + "CN(CCc1ccncc1)c1nc2c(F)cc(F)cc2s1", + "Fc1cccc(F)c1CNc1ncnc2c1ncn2C1CC1", + "Cc1nn(-c2ccccc2)cc1C(=O)Nc1cnn(C(F)F)c1", + "Cc1nccn1-c1cc(Nc2ccc(OC(F)F)cc2)ncn1", + "CCn1cc(-c2noc(CNC(=O)c3cc(F)cc(F)c3)n2)cn1", + "CN(c1nc2c(F)cc(F)cc2s1)C1CN(c2cnccn2)C1", + "CCc1cc(O)c(Oc2ccc(C(N)=O)cc2F)cc1F", + "CCOC(=O)c1cn2c3c(c(F)c(F)cc3c1=O)OC[C@@H]2C", + "O=C(Nc1cccc(C(F)(F)F)c1)OCCc1ccccn1", + "COc1ccc(Nc2cccc(C(F)(F)F)c2)c(C(N)=O)c1", + "CC1(O)CN(C(=O)c2nc(-c3cccc(C(F)(F)F)c3)cs2)C1", + "CC1(O)CN(C(=O)c2cc3ccc(C(F)(F)F)cc3[nH]c2=O)C1", + "O=C(c1cc2cccc(C(F)(F)F)c2[nH]c1=O)N1CCS(=O)(=O)CC1", + "O=C(Nc1nc2c(s1)CCCC2)c1cccc(C(F)(F)F)c1", + "O=C(NCC1(c2ccsc2)CC1)c1ccc(C(F)(F)F)nc1", + "FC(F)(F)c1cccc(NC(=S)NCc2ccccc2)c1", + "CNc1cc(C)nc2c(-c3ccccc3)c(C(F)(F)F)nn12", + "O=c1[nH]c(C2CC2)nc2c1CN(c1ccc(C(F)(F)F)cn1)C2", + "Cc1nc(NCc2ccc(-c3cccc(C(F)(F)F)c3)o2)n[nH]1", + "O=C(NC1CN(c2ccccn2)C1)c1ccc(C(F)(F)F)nc1", + "O=C(NC1CN(c2cc(C(F)(F)F)ccn2)C1)c1ccccn1", + "CCc1nccn1Cc1nc(-c2cccc(C(F)(F)F)c2)no1", + "Cc1noc2ncnc(NC(CO)c3ccccc3OC(F)(F)F)c12", + "Nc1nc(OCc2ccc(CNC(=O)C(F)(F)F)cc2)c2[nH]cnc2n1", + "CCOC(=O)C1=Cc2ccc(C(F)(F)C(F)(F)F)cc2N=C(N)C1", + "CC(=O)Nc1nc(C)c(S(=O)(=O)Nc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)s1", + "O=C(O)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1cncc(F)c1", + "CN(Cc1ccccc1F)C(=O)c1cccn2c(=O)[nH]nc12", + "COc1ccc(C(=O)Nc2cccn3c(C)nnc23)cc1F", + "Cc1cc(NC(=O)CSc2nccn2-c2ccc(F)cc2)no1", + "Cc1cc(C)n(-c2nccnc2Sc2ccccc2F)n1", + "CN(C(=O)c1ccncc1F)C1CN(c2nccnc2C#N)C1", + "Fc1ccc(-c2cn3nc(NCCn4ccnc4)sc3n2)cc1", + "COc1ccc2nc(SCc3cccc(I)c3)[nH]c2c1", + "O=C(NCc1ccccc1)c1c[nH]c2ncccc12", + "Cc1ccc(C)c(-c2nc(-c3ccccn3)no2)c1", + "Cc1ccc(-c2cc(-c3ccco3)nc(N)n2)cc1", + "NC1N=C(c2ccccc2)c2ccccc2NC1=O", + "COc1ccc2nc(NC(=O)Nc3ccccc3)sc2c1", + "COC(=O)Nc1nc2ccc(Sc3ccccc3)cc2[nH]1", + "Cc1ccc(-n2c(-c3ccc(O)cc3O)n[nH]c2=O)cc1", + "COc1cccc(-c2nc(SC)nc3sc(C(=O)O)c(N)c23)c1", + "Cc1ccc(S(=O)(=O)NC(=O)Nc2nc3ccccc3s2)cc1", + "CCOC(=O)c1cnc(SC)nc1Sc1nc2ccccc2o1", + "Cc1cc(SCc2ccco2)nc(-c2ccccn2)n1", + "Cc1csc(NC(=O)CSc2nc(-c3ccccc3)cs2)n1", + "Cc1ccc(-c2csc(SCC(=O)Nc3nccs3)n2)cc1", + "COCC#CCn1cnc2c(nnn2-c2ccccc2)c1=O", + "CC1Oc2ccc(Nc3ncnc4[nH]ccc34)cc2NC1=O", + "CN(Cc1nc(=O)c2ccccc2[nH]1)C(=O)c1cnccn1", + "Cc1ccc(OCc2nnc3sc(-c4cc(C)on4)nn23)cc1", + "O=C(c1c[nH]c2cc([N+](=O)[O-])ccc12)N1CCc2nc[nH]c2C1", + "COc1ccc(NC(=O)Nc2ccc3[nH]nnc(=O)c3c2)cc1", + "CCN1C(=O)c2cccc3c(S(=O)(=O)Nc4ncn[nH]4)ccc1c23", + "O=C(NCc1ccccc1)c1csc(Nc2ccncn2)n1", + "Cc1cc(-c2nn3c(CCc4ccccc4)nnc3s2)no1", + "O=C(NC1CN(c2ccccn2)C1)c1ccc2nsnc2c1", + "Cc1ncnc(C(=O)Nc2nc(-c3ccccn3)cs2)c1C", + "CN(C)c1ccc(-c2nnc3sc(-c4ccco4)nn23)cc1", + "Cc1cc(C)nc(C(=O)Nc2nc(-c3ccccn3)cs2)n1", + "O=C(c1csc(-c2ccccc2)n1)N1CC(n2nccn2)C1", + "Cc1cc(NCc2cc(-c3ccco3)cs2)n2ncnc2n1", + "Cn1ncc2c(NCc3cc(-c4ccoc4)cs3)ncnc21", + "CN(C)c1ccc(-c2nn3c(-c4cccs4)nnc3s2)cc1", + "CN(C)c1cc(-c2nc(-c3cnc4cnccn34)no2)ccn1", + "O=C(NCC(c1ccsc1)c1ccco1)c1cccs1", + "O=C(NCCc1ccc(-c2ccoc2)s1)c1ccsc1", + "O=C(c1ccsc1)N(Cc1ccoc1)Cc1cccs1", + "CC(C(=O)O)c1ccc2c(c1)Cc1cccnc1O2", + "Nc1c(CC(=O)O)cccc1C(=O)c1ccccc1", + "O=C(c1ccccc1)c1ccc2n1CC[C@@H]2C(=O)O", + "O=C(c1ccccc1)c1ccc2n1CCC2C(=O)O", + "O=C(NC(C(=O)O)c1ccccc1)c1ccccc1", + "O=C(N[C@@H](C(=O)O)c1ccccc1)c1ccccc1", + "Cc1ccc(S(=O)(=O)N2C(=O)OCc3ccccc32)cc1", + "COC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1cccs1", + "O=C(NCCc1ccc(-c2cccs2)s1)c1cccs1", + "C=C1CC(C)(C(=O)Nc2ccc3cc(Br)cnc3n2)C1", + "C/C(=N\\NC(=O)c1ccc(C)nc1)c1ccc(Br)cc1", + "O=C(NCc1ccc(Br)cc1)c1cc(C2CC2)ncn1", + "O=C(NCc1ccc(Br)cc1)c1cc2c(nn1)CCC2", + "O=C(Nc1ccccc1Br)c1cc2c(nn1)CCCC2", + "O=C(Nc1ccccc1Br)c1ncnc2c1CCCC2", + "COc1ncnc2c(Br)cn(COCc3ccccc3)c12", + "Cc1ccc(NC(=O)NNC(=O)c2ccc(Br)cc2)cc1", + "O=C(NCCNC(=O)c1ccccc1Br)c1ccncc1", + "CCn1nc(CNC(=O)c2ccc(Br)o2)c2ccccc21", + "O=C1CN(S(=O)(=O)c2ccc(Br)cc2)CCN1c1ccccn1", + "COc1cccc(OC)c1C(=O)NC(=S)Nc1ccc(Br)cn1", + "Cn1nccc1-c1ccc(CNS(=O)(=O)c2ccccc2Br)o1", + "CCCn1nnc(NC(=O)c2cccc3c(Br)cccc23)n1", + "O=C1COc2cc(Br)cc(C(=O)NCc3nncn3C3CC3)c2N1", + "Cn1nnc2c(N3CC(C(=O)Nc4cccc(Br)c4)C3)ncnc21", + "O=C(Cc1ccccc1Br)NCc1ccccc1", + "CCc1ccc(C)c(OC(=O)c2cncc(Br)c2)c1", + "CN(C)c1ccc(/C=C/C(=O)c2ccc(Br)s2)cc1", + "Brc1ccc2c(c1)C1OCCC1C(c1cccs1)N2", + "O=C(Nc1ccc(Br)cc1)c1cc2c(s1)CCCC2", + "Cc1ccnc(NC(=O)C(C)Oc2ccc(Cl)cc2Cl)c1", + "CC(Oc1ccc(Cl)cc1Cl)C(=O)NCc1ccncc1", + "NC(=O)[C@@H]1CCCN1C(=O)Cc1coc2c(Cl)c(Cl)ccc12", + "O=C(NCCCNC(=O)c1cc(Cl)ccc1Cl)c1ccco1", + "Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N1CCOCC1", + "ClC1(Cl)CC1CNc1ncnc2c1nnn2Cc1ccccc1", + "Cc1ccnc(C(C)C)c1NC(=O)c1cc(Cl)c(Cl)nc1Cl", + "O=C(NC1CCCC1)c1cnn(-c2ncccc2Cl)c1C(F)(F)F", + "Cc1[nH]c2c(N3CCO[C@H](CO)C3)c(C#N)c(C(F)(F)F)nc2c1Cl", + "Cc1cc2nc(NS(=O)(=O)c3ccc(Cl)cc3)[nH]c2cc1C", + "Cn1cc(-c2ccco2)nc1CCNC(=O)c1ccc(Cl)s1", + "Cn1c(SCCOc2ccc(Cl)cc2)nnc1-c1ccco1", + "O=C(CC1CSc2nccc(=O)n21)NCc1ccccc1Cl", + "COc1cc(Cl)c(/C=N/NC(=O)c2ccncc2)cc1OC", + "COC(=O)c1ccccc1N(C)C(=O)c1nc(SC)ncc1Cl", + "N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CS[C@H]12)c1ccccc1", + "NS(=O)(=O)c1cc2c(cc1Cl)NC(CSCc1ccccc1)=NS2(=O)=O", + "OC(CCNc1ncnc2ccc(Cl)cc12)c1ccsc1", + "CCc1cc2c(=O)[nH]c(CNc3cccc(Cl)c3)nc2s1", + "CCn1cc(CNC(=O)c2sc3ccccc3c2Cl)cn1", + "Cc1sc2nc(CNc3ccccc3Cl)[nH]c(=O)c2c1C", + "CC(C)Nc1ncnc2cc(-c3ccc(Cl)cc3)sc12", + "Cc1ccc(NC(=S)N/N=C/c2ccccc2Cl)cc1", + "O=C(NCCCc1cnc2ncnn2c1)c1cccc(Cl)c1", + "O=c1cc(N2CC(Cn3cc(Cl)cn3)C2)nc2ccccn12", + "N#Cc1c(N)nc(N2CCOCC2)nc1-c1ccc(Cl)cc1", + "Clc1ccc(COc2ccc(CNc3nn[nH]n3)cc2)cc1", + "Cn1nccc1C(=O)NCCc1nc(-c2cccc(Cl)c2)no1", + "Cc1nn(CC(N)=O)c(=O)c2nn(-c3ccccc3Cl)c(C)c12", + "Cc1c(Cl)cccc1N1CCn2c1nc1c2c(=O)[nH]c(=O)n1C", + "Cc1nc(-c2ccccc2Cl)sc1CNC(=O)Cn1cncn1", + "Clc1cnc(OC2CCN(c3nc4cnccc4s3)CC2)nc1", + "Cc1cc(C)n2nc(SCC(=O)Nc3ccc(Cl)cc3)nc2n1", + "O=C(c1ccsc1)N1CCN(c2nnc3ccc(Cl)cn23)CC1", + "Cc1ccccc1NC(C(=O)O)c1ccc(Cl)cc1", + "Cc1ccsc1C(=O)OCC(=O)NCc1cccc(Cl)c1", + "CCOc1coc(C(=O)NCc2ccccc2Cl)cc1=O", + "COc1ccc(Cl)cc1NC(=O)COc1c(C)occc1=O", + "N[C@H]1CCO[C@@H]1c1cncc(-c2cc(F)cc(F)c2)c1", + "O=C(c1cnc2c(F)ccc(F)c2c1)N1CCCC(O)C1", + "Cc1cc(C(=O)NC(C(=O)O)c2cc(F)ccc2F)c(C)[nH]1", + "COc1ncccc1CNC(=O)COc1ccc(F)c(F)c1", + "COc1cn(CC(=O)Nc2ccc(F)cc2F)c(CO)cc1=O", + "O=C(Nc1nc(-c2ccc(F)cc2F)cs1)C1CCCC1", + "NC(=O)C1CN(c2ccc(-c3c(F)cccc3F)nn2)CCO1", + "CO[C@@H]1C[C@H](c2nnc(C)o2)N(c2c(F)cc(C#N)cc2F)C1", + "CC(NS(=O)(=O)c1cnc2c(cnn2C)c1)c1c(F)cccc1F", + "CN1c2ccc(F)cc2N(CCNC(=O)c2ccncc2F)S1(=O)=O", + "CC(C#N)CN(C)C(=O)c1csc(Nc2cc(F)cc(F)c2)n1", + "C[C@@]1(c2cc(-c3cncnc3)c(F)cc2F)CCSC(N)=N1", + "O=C(CNc1ccc(C(F)(F)F)cn1)NCc1ccccc1", + "O=C(Cc1cccc(C(F)(F)F)c1)N1CCc2nc[nH]c2C1", + "FC(F)(F)c1cccnc1N1CC(COc2cccnc2)C1", + "CCNC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1", + "Cc1ncnc(C(=O)NCc2cccc(C(F)(F)F)c2)c1C", + "O=C(Nc1ccc(C(F)(F)F)cc1)c1cn2c(n1)CCCC2", + "Cc1cnc(C(=O)NC(CO)c2ccccc2C(F)(F)F)cn1", + "O=C(C(O)c1cccc(C(F)(F)F)c1)N1CCn2ccnc2C1", + "O=C(c1cccc(OC(F)(F)F)c1)N1CC(Cn2ccnc2)C1", + "COc1ccc(C(F)(F)F)cc1NC(=O)c1nc(C)cc(C)n1", + "O=C(NCCCn1ncccc1=O)c1ccc(C(F)(F)F)cc1", + "COc1cccc(CCNC(=O)c2nccc(C(F)(F)F)n2)c1", + "Cc1cc(C)cc(C2(C(=O)Nc3nnc(C(F)(F)F)s3)CC2)c1", + "Nc1cccnc1C(=O)N1CCC(c2nccc(C(F)(F)F)n2)C1", + "CCn1cnc2c(NCc3ccccc3OC(F)(F)F)ncnc21", + "Cc1ccc(-c2noc(C(C)n3ccc(C(F)(F)F)n3)n2)c(=O)n1C", + "O=C(C1COc2ccccc21)N1CCC(C(=O)O)(C(F)(F)F)C1", + "O=C(c1ccc2c(c1)OCCO2)N1CCC(C(=O)O)(C(F)(F)F)C1", + "FC(F)(F)C1(C(F)(F)F)N=C(c2cccnc2)OC(N2CCCCC2)=N1", + "Cc1c(C(=O)N(C)Cc2cn[nH]c2)oc2ccc(F)cc12", + "CC(=O)Nc1ccc(C(=O)Nc2ccc(F)cc2N)cc1", + "CCC1=NS(=O)(=O)c2cccnc2N1c1ccc(F)c(C)c1", + "O=C(COc1ccccc1)NNC(=S)Nc1ccc(F)cc1", + "COC(=O)c1n[nH]c2c1CN(C(=O)c1ccccc1F)CC2", + "CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(F)ccc1-2", + "CNC(=O)c1cc(Oc2ccc(NC(C)=O)c(F)c2)ccn1", + "O=C(Nc1ccc(SCc2ccc(F)cc2)nn1)C1CC1", + "CC(=O)Nc1ccc(NC(=S)Nc2ccc(F)cc2)cc1", + "Cc1sc2nc(CNc3ccc(F)cc3)[nH]c(=O)c2c1C", + "CCc1cc(Nc2cc(-n3ccnc3)ncn2)ccc1F", + "CCn1nc(C(=O)Nc2nnc(-c3ccc(F)cc3)o2)cc1C", + "Cc1c(N2C(=O)[C@@H]3C[C@@H](O)CN3C2=O)nnn1-c1ccc(F)cc1", + "O=C(CS(=O)(=O)c1ccc(F)cc1)NCc1ccccc1", + "Cn1ncc(I)c1C(=O)Nc1ccn(Cc2ccccc2)n1", + "Cn1ccnc1C1(CNC(=O)c2ccc(-c3nn[nH]n3)cn2)NC(=O)NC1=O", + "Cc1cc(C)c(/C=C2\\C(=O)Nc3ccccc32)[nH]1", + "NC(=O)N1c2ccccc2C[C@H](O)c2ccccc21", + "NC(=O)Cc1cccc(C(=O)c2ccccc2)c1N", + "Cc1nc2ccc(S(=O)(=O)Nc3ccccc3C)cc2s1", + "COC(CNC(=O)c1nc2ccccc2s1)c1ccsc1", + "CSc1nc2sc3c(c2c(=O)n1Cc1ccco1)CCC3", + "O=S(=O)(c1cccs1)N(Cc1ccsc1)Cc1ccccn1", + "O=C(O)C1CCN(C(=O)c2cc(-c3ccccc3)ns2)C1", + "COC(=O)C1=C(C)N=C2SCC(=O)N2C1c1ccccc1", + "COc1ccc2sc(N(Cc3ccco3)C(C)=O)nc2c1", + "COc1ccc(Nc2nc(-c3ccoc3)cs2)c(OC)c1", + "COc1ccc(S(=O)(=O)n2cnc(C)c2)c2ccccc12", + "O=C(Nc1nc(-c2ccc3c(c2)OCCO3)cs1)C1CC1", + "O=S(=O)(CCOc1ccccc1)c1nc2ccccc2[nH]1", + "O=C(O)C1CCN(C(=O)c2cc(-c3ccccc3)no2)C1", + "O=C(O)c1ccc(OCCNC(=O)c2ccncc2)cc1", + "Cc1ccc2oc(C(=O)NC3CCC(=O)NC3=O)cc2c1", + "O=S(=O)(Nc1cnc2c(c1)CCC2)c1cccc2c1OCO2", + "CN(c1ccccc1)S(=O)(=O)c1ccc2c(c1)oc(=O)n2C", + "CN(C)c1oc(-c2ccco2)nc1S(=O)(=O)c1ccccc1", + "COc1ccc(OC)c(S(=O)(=O)Nc2nc3ccccc3s2)c1", + "COc1ccccc1Nc1nc(Cc2ccsc2)cs1", + "CSc1nc2sc(C)c(C)c2c(=O)n1-c1ccccc1", + "Cn1c(SCCc2ccccc2)nc2ccsc2c1=O", + "O=C(NC(=S)N1CCCc2ccccc21)c1cccs1", + "Cc1cc(C)n2ncc(C(=O)Nc3ccccc3)c2n1", + "CC(NC(=O)c1cccnc1)c1nc2ccccc2[nH]1", + "Cc1ccnc2c1NC(=O)c1cccnc1N2C1CC1", + "CCOC(=O)CSc1ncnc2c1cnn2-c1ccccc1", + "Cc1cc(C2CCCN2C(=O)c2nc3cccnc3s2)no1", + "Nc1ccc(S(=O)(=O)Nc2ccnn2-c2ccccc2)cc1", + "CC(C(=O)NCc1cccs1)n1nnc2ccccc2c1=O", + "CCOc1cc(C(=O)Nc2nc3c(C)cccc3s2)ncn1", + "CC(NC(=O)c1ccsc1)C(=O)Nc1nc2ccccc2[nH]1", + "COc1cccc(C=NNC(=O)c2c(C)nc3sccn23)c1", + "Cc1cc(C)n2nc(SCc3ccccc3C(=O)O)nc2n1", + "Cc1ccsc1C(=O)NCC(=O)Nc1nc2ccccc2[nH]1", + "O=C(CCCc1nc(-c2ccccc2)no1)Nc1nccs1", + "Cn1c(SCC(=O)Nc2ccccc2)nnc1-c1ccco1", + "Cc1nc2sc(C)c(C)n2c(=O)c1NC(=O)c1ccccn1", + "O=C(Cc1cccs1)N1CCc2nc3cc[nH]n3c(=O)c2C1", + "Cc1ccc(-n2nnnc2CS(=O)(=O)c2ccccc2)cc1", + "O=S(=O)(Nc1cccn2cnnc12)c1ccc2c(c1)CCC2", + "C=C[C@@H]1OCC[C@H]1NC(=O)Nc1nc2ccc3scnc3c2s1", + "O=c1cc(Sc2nnnn2CC2CCCO2)c2ccccc2o1", + "O=C(NC(CO)CO)c1nccnc1-c1nc2ccccc2s1", + "Cc1cc(NC(=O)Cn2cnc3sc4c(c3c2=O)CCC4)no1", + "CS(=O)(=O)Nc1ccc(-c2nc(Cc3cccnc3)no2)cc1", + "COC(=O)c1cc2[nH]c(C(=O)N3Cc4cnn(C)c4C3)cc2s1", + "Cc1cc(NC(=O)CSc2nnc(Cc3ccccc3)o2)no1", + "Cn1c(=O)c2cc(C(=O)NCc3cccnc3)sc2n(C)c1=O", + "Cc1cc(NC(=O)CSc2nnc(-c3ccccc3C)o2)no1", + "Cc1cc(=O)c(OCC(=O)NCc2nnc3ccccn23)co1", + "Cc1noc2ncc(NC(=O)c3cccc(NS(C)(=O)=O)c3)cc12", + "Cn1c(=O)c2nc(Sc3ccccc3C(=O)O)n(C)c2n(C)c1=O", + "Nc1nc(/C(=C/CC(=O)O)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=CCS[C@H]23)cs1", + "Cc1nc2ccc(C(=O)Nc3c4c(nn3C)CSC4)cc2s1", + "CC(=O)Nc1nc(C)c(-c2csc(Nc3ccccc3)n2)s1", + "N#Cc1ccc(-c2csc(NN=C3CCCC3)n2)cc1", + "C(=N/Nc1ncnc2sc3c(c12)CCCC3)\\c1cccs1", + "Cc1cc(C)nc(Sc2ncnc3sc4c(c23)CCC4)n1", + "O=C(NCCn1nc(-n2cccn2)ccc1=O)c1ccccn1", + "Cc1noc(C2CN(C(=O)c3cnn(-c4ccccc4)n3)C2)n1", + "COC(=O)c1nc(NC(=O)Cn2cnnn2)sc1Cc1ccccc1", + "CCn1nc(C)c(Cn2cnc3c(sc4ncccc43)c2=O)n1", + "O=C(c1nc2cnccc2s1)N1CCN(c2cnccn2)CC1", + "CCn1cnc2c(Nc3ccc4sc(C)nc4c3)ncnc21", + "COc1ccc(/C=C/c2cc(OC)cc(=O)o2)cc1", + "COc1ccc(C(=O)CCC(=O)O)c2ccccc12", + "COc1c2c(cc3ccc(=O)oc13)C=CC(C)(C)O2", + "COc1ccc2ccc(=O)oc2c1C(C=O)=C(C)C", + "COc1c2c(cc3oc(=O)ccc13)OC(C)(C)C=C2", + "C=C(C)C1OC1c1c(OC)ccc2ccc(=O)oc12", + "C=C(C)C(=O)Cc1c(OC)ccc2ccc(=O)oc12", + "COC1=CC(=O)O/C1=C(/OC)[C@@H]1O[C@H]1c1ccccc1", + "COc1cc(CCc2ccc3c(c2)OCO3)oc(=O)c1", + "COC1=CC(=O)O[C@@H](/C=C/c2ccc3c(c2)OCO3)C1", + "Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2", + "Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2", + "COc1cc(O)cc2cc3c(c(O)c12)C(=O)CC(C)(O)O3", + "CCOC(=O)c1ccc(CC(=O)c2ccc(O)c(O)c2O)o1", + "COC(=O)c1c(O)c(O)cc2oc3c(c(=O)c12)COC(C)(O)C3", + "O=C1C(=C2SCCS2)CC/C1=C/c1ccccc1", + "O=C(c1[nH]ncc1Br)N1CCCC1Cc1cccc(F)c1", + "Fc1c(Nc2ccc(Br)cc2)ncnc1C1CCOCC1", + "CCc1nnc([C@H]2C[C@@H](O)CN2C(=O)c2cc(F)cc(Br)c2)o1", + "COc1ccc(Br)c(C(=O)N2CCC(Oc3nccs3)C2)c1", + "O=C(NC1(c2cccs2)CCCC1)c1cncc(Br)c1", + "O=C1CN(c2ncc(Br)cn2)CCN1Cc1ccccc1", + "O=C(c1ccccc1Br)N1CCN(c2ncccn2)CC1", + "O=C(N/N=C/c1ccc(Br)cc1)c1n[nH]c2c1CCCC2", + "Cc1cnn(CC2CN(C(=O)c3cc(Cl)cc(Cl)c3)C2)c1", + "Cc1cnc(/C(=C/N(C)C)C(=O)c2ccc(Cl)cc2Cl)[nH]1", + "CCN(Cc1ccc(Cl)c(Cl)c1)C(=O)c1ccnc(OC)n1", + "O=C(Nc1cnn(Cc2ccc(Cl)c(Cl)c2)c1)C1CCCO1", + "Cc1nc(N2CC(Cn3cc(Cl)cn3)C2)c(C#N)c(C)c1Cl", + "CC(=O)N=C(Nc1nc(C)cc(C)n1)Nc1ccc(Cl)cc1Cl", + "O=C(Cc1c(F)cccc1Cl)N1CC(Cn2ccnc2)C1", + "O=C(Cc1ccc(F)cc1)N1CC(Cn2cc(Cl)cn2)C1", + "Cn1nc(CNC(=O)c2c(F)cccc2Cl)cc1C1CC1", + "Cc1cc(CNC(=O)N[C@@H]2C[C@H]2c2ccc(Cl)c(F)c2)no1", + "O=C1CCCC(Cc2nc(COc3ccc(Cl)c(F)c3)no2)N1", + "CCCN(Cc1c(F)cccc1Cl)C(=O)c1cc(C(=O)O)[nH]n1", + "Cc1ccccc1CNc1cc(C(N)=O)ccc1Cl", + "Cc1nn(Cc2ccccc2Cl)c(C)c1/C=C/C(=O)O", + "NC(=O)C1CCN(c2csc3ccc(Cl)cc3c2=O)CC1", + "CN=C(NS(=O)(=O)c1ccc(C)cc1)c1ccc(Cl)cc1", + "O=C(Nc1cc(Cl)ccc1N1CCOCC1)c1cccs1", + "O=C(NCCCNC(=O)c1cccs1)c1cccc(Cl)c1", + "O=C(Cc1ccc(Cl)cc1)NCCNC(=O)c1cccs1", + "O=S(=O)(c1ccccc1Cl)N1CC(COc2cccnc2)C1", + "COC(=O)c1c(NC(=O)Nc2cccc(Cl)c2)sc(C)c1C", + "CCOC(=O)C1=C(C)NC(=O)NC1c1cc2c(cc1Cl)OCO2", + "O=C(Nc1cccc(Cl)c1)N1CCC(c2ccsc2)C1", + "O=C(CSc1nc(-c2ccc(Cl)cc2)cs1)N1CCCC1", + "O=C(N1CCn2ncnc2C1)C1(c2cccc(Cl)c2)CC1", + "O=C(Nc1cnc(N2CCCC2)nc1)c1cccc(Cl)c1", + "CCn1cc(Cl)c(C(=O)NCc2cc3ccccc3[nH]2)n1", + "CCCc1nnc2c(=O)n(Cc3ccc(Cl)cc3)ccn12", + "Cc1nc(NCc2ccc(-c3cccc(Cl)c3C)o2)n[nH]1", + "O=C(CCN1CCCC1=O)Nc1ccc2cc(Cl)cnc2n1", + "CC(C)c1ncc(Cl)c(C(=O)Nc2ccc(C(N)=O)cc2)n1", + "COc1ccc(Cl)cc1C(=O)NC1CN(c2cnccn2)C1", + "COc1ccc(-c2ccc(CNc3n[nH]c(C)n3)o2)cc1Cl", + "CCC1=C(C(=O)OC)C(c2ccccc2Cl)N2NC=NC2=N1", + "O=C(Nc1ccc(Cl)cc1)N1CCC(Oc2ccncn2)C1", + "O=C1OCCN1C1CCN(c2ncnc3ccc(Cl)cc23)C1", + "Cc1cnn(CC2CN(c3nc4c(Cl)cccc4s3)C2)c1", + "Cc1nccn1CC1CN(c2nc3ccc(Cl)cc3s2)C1", + "Cc1ccc(Cl)c2sc(N3CC(Cn4ccnc4)C3)nc12", + "C#CCN(C)c1c(C#N)cnn1-c1nn2c(c1Cl)CCCC2", + "Clc1ccc(N2CCN(c3ccc4nncn4n3)CC2)cc1", + "Clc1cccc(Nc2nc3nonc3nc2N2CCCCC2)c1", + "CN(Cc1ccc(Cl)cc1)C(=O)CCc1nc(-c2ncn[nH]2)no1", + "CCn1cc(Cl)c(C(=O)N2CCc3nc4cc[nH]n4c(=O)c3C2)n1", + "O=C(c1ccc2c(=O)[nH]cnc2c1)N1CCC(C(F)F)CC1", + "O=C(Nc1ccc(SC(F)F)cc1)c1cc2n(n1)CCCC2O", + "Cn1[nH]c(=O)c2c1CN(C(=O)COc1cc(F)cc(F)c1)CC2", + "Cc1ccnc(C(NC(=O)c2ccsc2C(F)F)C2CC2)n1", + "Cc1csc(-c2ccc(NC(=O)N3CCC(F)(F)C3)cc2)n1", + "CN(CCn1cccn1)C(=O)c1cccc2[nH]c(C(F)F)nc12", + "N#CCCCNC(=O)[C@H]1Cc2ccccc2O[C@@H]1C(F)(F)F", + "N[C@H](c1ccccc1)[C@H](NS(=O)(=O)C(F)(F)F)c1ccccc1", + "COCc1ccccc1S(=O)(=O)NCc1cccc(C(F)(F)F)n1", + "O=C(C1CC1)N1CCN=C1SCc1ccc(C(F)(F)F)cc1", + "CC(C)C(=O)Nc1ncc(Cc2cccc(C(F)(F)F)c2)s1", + "CN(c1ccc(C(F)(F)F)cn1)C1CN(c2ccccn2)C1", + "FC(F)(F)c1cccc(N2CCN(c3cnccn3)CC2)c1", + "Cn1ncc2c1CCCN(C(=O)c1ncccc1C(F)(F)F)C2", + "O=C(CCn1ccnn1)N1CCCc2cc(C(F)(F)F)ccc21", + "Nc1cn(Cc2ccc(C(=O)NC3CC3)cc2)nc1C(F)(F)F", + "O=C(Nc1ccn(CC(F)F)n1)N1CCc2cc(F)ccc2C1", + "CCc1cnc(N2CC(Oc3ccnc(C(F)(F)F)c3)C2)nc1", + "CN(C)c1ccnc(CNC(=O)c2ccccc2C(F)(F)F)n1", + "FC(F)(F)c1ccnc(N2CCC(COc3ccccn3)C2)n1", + "CC(CO)NC(=O)Nc1cnc(-c2cccc(C(F)(F)F)c2)cn1", + "CCC(=O)Nc1ccc(NC(=O)c2cc(C(F)(F)F)nn2C)cc1", + "O=C(CCc1ccc(=O)[nH]c1)N1CCn2nc(C(F)(F)F)cc2C1", + "O=C(Nc1cnn(CC(F)(F)F)c1)N[C@H]1c2ccccc2C[C@H]1O", + "Cc1nc(C2(NC(=O)c3ccc(C(F)(F)F)nc3)CCCC2)no1", + "O=C(c1n[nH]c2ccc([N+](=O)[O-])cc12)N1CCC(C(F)(F)F)C(CO)C1", + "Cn1cnc(S(=O)(=O)NC2CCN(c3cccc(OC(F)(F)F)c3)C2=O)c1", + "CNc1cccc(-c2cn(Cc3cc(C(F)(F)F)nn3C)nn2)c1", + "O=C(NCC(=O)N1CCCC1c1nn[nH]n1)c1ccc(C(F)(F)F)cc1", + "O=C(NC[C@H](O)CO)c1ccncc1Nc1ccc(I)cc1F", + "O=C(NCc1ccoc1)NC1CCOc2ccc(F)cc21", + "CCOC(=O)/C=C1\\SCC(=O)N1CC(=O)Nc1cccc(F)c1", + "O=C(Nc1ccn(-c2ncccc2F)n1)C1CC12CCC2", + "Cc1ccc(F)c(N2C(=O)NC(C)(Cn3cccn3)C2=O)c1", + "CC(C)(C)c1noc(Cc2nnc(-c3ccc(F)cc3)o2)n1", + "O=C(NCCCNC(=O)c1ccccc1F)c1cnccn1", + "Cc1nnc(C2CCCN(c3nc4ccc(F)cc4o3)C2)o1", + "O=C(COc1ccc(F)cc1)NC1CN(c2cnccn2)C1", + "O=C(Nc1ccnn1-c1ccc(F)cc1)NC1CC(C(=O)O)C1", + "Cc1noc(CNC(=O)C2CC(=O)N(c3ccc(F)cc3)C2)n1", + "CCCc1cc(=O)nc2[nH]nc(SCc3ccccc3F)n12", + "Cc1ccsc1CNn1cnnc1SCc1ccccc1F", + "Cc1nnc(SCc2ccccc2F)n1NCc1cccs1", + "Cc1nn(C)c2ncc(NC(=O)NCc3ncccc3F)cc12", + "Fc1cnc(OC2CCN(c3nccn4nccc34)CC2)nc1", + "Fc1ccc(OCC2CCN(c3ncnc4nc[nH]c34)C2)nc1", + "Fc1ccc(Nc2nc(N3CCOCC3)c3[nH]cnc3n2)cc1", + "Fc1ccc(Cn2nnc3c(N4CCOCC4)ncnc32)cc1", + "Fc1ccc(OCC2CCN(c3ccc4nncn4n3)C2)nc1", + "Cc1noc(C2CC(F)CN2C(=O)Cn2nnc3ccccc32)n1", + "CCn1nnc2c(=O)n(CC(=O)NCc3ccc(F)cc3)cnc21", + "Cc1ccccc1CC(=O)Nc1ccc(I)c(C)n1", + "c1ccc2cc([C@]34CNC[C@H]3C4)ccc2c1", + "N#CCn1c(C(=O)N2CCCC2)cc2ccccc21", + "N#Cc1cc2ccccc2nc1N1CCC(O)CC1", + "CCOc1ccc2nc3cc(N)ccc3c(N)c2c1", + "O=C(NCc1ccc(C2CC2)nc1)c1ccccn1", + "O=C(O)c1cccc(CNc2ncnc3c2CCC3)c1", + "Cc1ccc2[nH]c(C(=O)NCc3cc(C)on3)cc2c1", + "O=C(NCc1ccccc1)c1cc(=O)[nH]c(C2CC2)n1", + "O=C(CNC(=O)C1CC1)Nc1cccc2ncccc12", + "CC(=O)Nc1ccc(C(=O)Nc2ccccc2N)cc1", + "CN(C)c1ccc(N=Nc2ccc(C(=O)O)cc2)cc1", + "CN(C)c1ccc(N=Nc2ccccc2C(=O)O)cc1", + "Cc1nc(N2C(=O)NC(C)(c3ccccc3)C2=O)sc1C", + "CSc1nc(=O)c2c([nH]1)NC(=O)CC2c1ccc(C)cc1", + "Cc1cc(C)cc(NS(=O)(=O)c2c[nH]c3ncccc23)c1", + "CSc1ccccc1NC(=O)c1cc2c(nn1)CCOC2", + "COc1ccc(C(=O)NC(=S)Nc2ncccc2C)cc1", + "Cn1nc(CNC(=O)Cc2cccs2)cc1-c1ccco1", + "CCc1cccc(NS(=O)(=O)c2c[nH]c3ncccc23)c1", + "CC(=O)Nc1nc(CC(=O)N2CCc3ccccc32)cs1", + "Cc1cnc(NC(=O)COc2cccc3c2ccn3C)s1", + "Cn1cc(-c2ccc(CCNC(=O)c3ccoc3)s2)cn1", + "COc1ccccc1NC(=S)NNC(=O)c1ccccc1", + "COc1ccc(OC)c2sc(NCc3ccccn3)nc12", + "Cc1ccc(C)c(NS(=O)(=O)c2c[nH]c3ncccc23)c1", + "COC(=O)c1c(SC)nn(-c2nc3c(C)cccc3s2)c1C", + "Cc1cc(C)nc(SCCS(=O)(=O)c2nc3ccccc3s2)n1", + "CNC(=O)CNC(=O)c1ccnc(Oc2ccccc2)c1", + "O=C(O)CCN(Cc1ccccc1)C(=O)c1ccnnc1", + "O=C(NOCc1ccccc1)c1cnc(C2CC2)[nH]c1=O", + "CCOC(=O)c1nc2c(=O)[nH]c3ccc(C)cc3n2c1C", + "Cn1c(=O)n(CC2CCCO2)c(=O)c2c3cccnc3sc21", + "CCOc1ccc(NC(=O)c2cnc3n(c2=O)CCS3)cc1", + "COC(=O)c1ccccc1NC(=O)CSc1nccc(C)n1", + "CC(=O)c1ccc(S(=O)(=O)N2CCc3ncncc3C2)cc1", + "COc1cccc(OC)c1C(=O)NC(=S)Nc1cccnc1", + "COc1ccccc1N1CC(C(=O)Nc2nccs2)CC1=O", + "COC(=O)C(C)Sc1nc2c([nH]c3ccccc32)c(=O)n1C", + "Cc1c(NS(=O)(=O)c2cccs2)c(=O)n(-c2ccccc2)n1C", + "Cc1cccc(N(C)S(=O)(=O)c2ccsc2-c2nc(C)no2)c1", + "Cc1sc2nc(SCC(=O)NCc3ccco3)[nH]c(=O)c2c1C", + "COc1ccc(C(NC(=O)c2cc(C)ncn2)C(=O)O)cc1", + "O=C(NC1(C(=O)O)CCOC1)c1ccn(-c2ccccc2)n1", + "COc1ccc(Oc2ncccc2NC(C)=O)c(C(N)=O)c1", + "O=C(CCC(=O)Nc1ccccc1)NNC(=O)c1ccco1", + "COc1nn(C)cc1C(=O)NCc1ccc(-c2ccco2)o1", + "COCCCn1c(C(=O)O)cc2c(=O)n3ccccc3nc21", + "O=C(NCCCn1ncccc1=O)c1ccc2c(c1)OCO2", + "O=C(Nc1nnc(Cc2ccc3c(c2)OCCO3)o1)C1CC1", + "COc1ccc(NS(=O)(=O)c2ccc3c(c2)CC(=O)N3C)cn1", + "NS(=O)(=O)c1ccc(CCNC(=O)c2ccnc(C(=O)O)c2)cc1", + "CC(NCc1nc(=O)c2sccc2[nH]1)c1ccccc1", + "COc1ccc(C(C)Nc2ncnc3sccc23)cc1", + "c1ccc2c(-c3nc(C4CCOCC4)cs3)n[nH]c2c1", + "CCOc1ccc(Nc2ncnc3sc(C)cc23)cc1", + "Cn1cc(-c2cccs2)nc1CCNC(=O)c1ccsc1", + "CC(C)Sc1nc2sc(-c3ccccc3)cc2c(=O)n1N", + "O=C(Cc1cccs1)NCCn1ccc(-c2ccsc2)n1", + "O=C(NC(=S)Nc1nc(-c2ccccc2)cs1)C1CCC1", + "OC(CNc1nc2cnccc2s1)(c1cccs1)C1CC1", + "Cc1nc(-n2cccc2)sc1C(=O)NCCc1ccsc1", + "Cc1csc(C(=O)NCC(c2ccsc2)n2cccn2)c1", + "Cc1csc(C(=O)NCc2cc(-c3cccs3)nn2C)c1", + "CC(C)NC(=O)c1sc2nc(-c3cccs3)ccc2c1N", + "CSc1ccc(C(O)CNc2ncnc3ccsc23)cc1", + "Cc1ccc(Nc2nc(-c3sc(C)nc3C)cs2)cc1", + "N#Cc1cncc(N2CCCC(c3ccncc3)C2)n1", + "Cc1cc(C#N)nc(N2CCCC2c2cccnc2)n1", + "Cn1cc(-c2ccc3c(c2)CCN3)c2c(N)ncnc21", + "OCCn1cc(Nc2ccnc(-c3ccccc3)n2)cn1", + "Cc1nc(C(=O)Nc2cc3n(n2)CCCC3)ccc1C#N", + "O=C(NCc1nc2ncccc2[nH]1)c1csc(C2CCCO2)n1", + "CC1(C)SC2c3ccccc3C(=O)N2C1C(=O)Nc1ncn[nH]1", + "CCOC(=O)C(C)Sc1ccc2nnc(-c3cccnc3)n2n1", + "CCn1nnc2c(SCC(=O)c3ccc(OC)cc3)ncnc21", + "CCCc1nnc(NC(=O)Cn2cnc3ccccc3c2=O)s1", + "Cc1cc(OC2CN(C(=O)Cc3ccsc3)C2)n2ncnc2n1", + "O=S(=O)(c1cccc2cccnc12)N1CCC(n2ccnn2)C1", + "CC(Sc1nc2c(N)ncnc2n1Cc1ccccc1)C(=O)O", + "Cc1cc(NC(=O)CSc2nnc(-c3ccc(O)cc3)n2C)no1", + "CC(C)n1nc(-c2ccc3oc(N)nc3c2)c2c(N)ncnc21", + "CN(C(=O)c1ccccn1)C1CN(c2ccc3nncn3n2)C1", + "Cn1ccnc1C(=O)c1ccc(NC(=O)CCn2cnnn2)cc1", + "Cn1cc(C(=O)NCCn2cc(-c3ccc(C(=O)O)cn3)nn2)cn1", + "Cc1cc(C)n2nc(SCC(=O)N/N=C/c3cccnc3)nc2n1", + "CN(c1ncnc2c1ncn2C)C1CN(c2nccnc2C#N)C1", + "N[C@H]1C[C@@H]1c1ccc(-c2cccc(O)c2)cc1", + "O=C(NCCc1ccccc1)c1ccccc1", + "Cc1cccc(Nc2ccccc2C(=O)O)c1C", + "Cn1c(=O)c2c(c3ccccc31)OC(C)(C)C=C2", + "Cc1ccc(C(=O)Cc2ccc([S+](C)[O-])cc2)cn1", + "COc1ccc2c(c1)N(C(C)=O)C(C)(C)c1ssc(=S)c1-2", + "O=C(c1ccccc1O)N1CCC(c2ccco2)C1", + "O=C(O)C1CN(C(=O)C2CC23CC3)c2ccccc21", + "Cc1ccc(C(=O)c2ccc(CC(=O)O)n2C)cc1", + "COc1ccc2[nH]c(=O)c3c(c2c1)OC(C)(C)C=C3", + "O=C(NCC1(O)CCC1)c1cc(=O)c2ccccc2o1", + "O=C(c1ccoc1)N1CCOc2ccccc2C1CO", + "CCOC(=O)c1c(C)[nH]c(=O)c(Sc2ccccc2)c1O", + "O=C(c1ccco1)N1CCC(S(=O)(=O)c2ccccc2)C1", + "CCOc1ccccc1C(=O)Nc1ccsc1C(=O)OC", + "Cc1cc(=O)oc2c(CN(CC(=O)O)CC(=O)O)c(O)ccc12", + "Cn1cc(Br)c(C(=O)N2CCN(c3cccc(Cl)c3)CC2)n1", + "Cn1nc(CNC(=O)c2cccc(Br)c2)cc1C1CC1", + "CCn1cc(Br)c(C(=O)Nc2ccc3c(c2)CCC3)n1", + "Brc1cnccc1OC1CCN(Cc2ccccn2)C1", + "Cc1c(Br)cccc1C(=O)N1CC(Cn2ccnc2)C1", + "Cc1cc(C)c(C#N)c(N2CC(Cn3cc(Br)cn3)C2)n1", + "CCn1nnc2c(N3CCN(C(=O)c4ccc(Br)o4)CC3)ncnc21", + "O=C(NCCCCc1ccccc1)c1ccc(Br)o1", + "CC(CCc1ccccc1)NC(=O)c1ccc(Br)o1", + "CC(C)Oc1ccc(C(=O)NCc2ccco2)cc1Br", + "CCOc1cc(OCc2ccc(OC)cc2)ncc1Br", + "Brc1cc(CN2CCOCC2)c(-c2ccccc2)s1", + "Brc1cc(-c2ccccc2)c(CN2CCOCC2)s1", + "Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NC(C)(C)C", + "Cn1ccnc(N2CCN(c3cccc(Cl)c3Cl)CC2)c1=O", + "O=C(CCc1c(Cl)cccc1Cl)N1CC(Cn2ccnn2)C1", + "O=C(CCc1ccc(Cl)c(Cl)c1)N1CCC(n2ccnn2)C1", + "NC(=O)C1(CNc2cnc3cc(Cl)c(Cl)cc3n2)CCOCC1", + "CCCN(CCOc1c(Cl)cc(Cl)cc1Cl)C(=O)n1ccnc1", + "CN(C)C(=O)Cn1nc2n(c1=O)CCN(c1ncc(C(F)(F)F)cc1Cl)C2", + "Fc1cccc(Cl)c1CCc1noc(CC2CCCO2)n1", + "Cn1ccnc1N1CCN(C(=O)c2c(F)cccc2Cl)CC1", + "Fc1cc(Cl)cnc1N1CCC(COc2ncccn2)CC1", + "Clc1ccccc1OC1CCN(c2cnccn2)CC1", + "CN1CCN(C(=O)c2cc(Cl)c3ccccc3n2)CC1", + "Cc1cc(C(=O)N2CCO[C@@H](c3ccc(Cl)cc3)C2)n[nH]1", + "O=C(Nc1cc(C2CCCC2)[nH]n1)c1cc(O)ccc1Cl", + "Cn1ncc2c1CCCN(C(=O)c1ccc(Cl)cc1O)C2", + "O=C1CCCC(Cc2nc(Cc3cccc(Cl)c3)no2)N1", + "CCC1(O)CN(C(=O)c2cn[nH]c2-c2ccccc2Cl)C1", + "O=C(Nc1cccc(Cl)c1)c1ccnn1C1CCOCC1", + "O=C(Nc1nnc(-c2ccccc2Cl)o1)C1CCCCC1", + "Cc1ccc(NC(=O)Cn2cnc(C)c(C)c2=O)cc1Cl", + "Cc1cc(CNC(=O)C(C)Oc2cccc(Cl)c2)ncn1", + "O=C(CCc1nc(-c2ccc(Cl)cc2)no1)N1CCCC1", + "O=C(Cn1cccc1)N1CCC(Oc2ccncc2Cl)C1", + "O=C(Cn1cnc2cc(Cl)ccc2c1=O)NCC1CCCO1", + "CCC(NC(=O)c1cc(C)[nH]n1)(C(=O)O)c1ccc(Cl)cc1", + "COC(=O)[C@@H]1C[C@@H](Oc2nc3cc(OC)ccc3nc2Cl)CN1", + "C/C(=N\\NC(=O)CNc1cccc(Cl)c1C)c1cccs1", + "O=C(CN1CCCC1)Nc1nc(-c2ccc(Cl)cc2)cs1", + "O=C(Nc1nnc(-c2ccccc2Cl)s1)C1CCCCC1", + "Cc1nnc(C2CCCN(C(=O)c3ccc(Cl)cc3)C2)s1", + "CSc1ccc(C(=O)N2CC(Cn3cc(Cl)cn3)C2)cc1", + "O=C(Nc1nnc(C2CCCCC2)s1)c1ccc(Cl)cc1", + "C/C(=N\\Nc1nc2c(s1)CCCC2)c1ccc(Cl)cc1", + "Clc1cnccc1N1CC(N2CCc3sccc3C2)C1", + "Cc1nc(N2CCC(n3ccnc3)CC2)c(Cl)cc1C#N", + "CC(C)(C)n1nc(-c2ccc(Cl)cc2)c2c(N)ncnc21", + "Clc1cnc(N2CCC3CN(c4ccccn4)CC32)nc1", + "O=C(NC1CCc2c(Cl)cccc21)N1CCn2cnnc2C1", + "CCn1nnc(NCc2ccc(-c3cccc(Cl)c3C)o2)n1", + "CCCn1nnnc1NCc1ccc(-c2ccccc2Cl)o1", + "O=C(c1cnccn1)N1C2CCC1CC(n1cc(Cl)cn1)C2", + "O=c1ccc(C2CC2)nn1CC1CN(c2ncc(Cl)cn2)C1", + "O=C(O)Cn1cc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)nn1", + "Cc1sc2ncnc(N3CC(Cn4cc(Cl)cn4)C3)c2c1C", + "COC(=O)[C@@H](NCCc1cccs1)c1ccccc1Cl", + "O=S(=O)(c1ccc(Cl)c2ccccc12)N1CCCCC1", + "Cc1cc(OCC(O)CSc2ccccn2)ccc1Cl", + "O=C(CC1C=CCC1)NC(C(=O)O)c1ccc(Cl)cc1", + "O=C(c1ccc(Cl)s1)N(Cc1ccco1)C1CCOCC1", + "COc1ccc(Cl)cc1C(=O)NCC(OC)c1ccco1", + "Cc1cc(F)c(C(=O)N2CCN3C(=O)CCC3C2)cc1F", + "Cc1csc(C2(NS(=O)(=O)c3c(F)cccc3F)CCCC2)n1", + "Cn1nc(C(=O)NC(c2cccnc2)C2CC2)cc1C(F)F", + "O=C(Cn1ncc2ncccc21)N1CCC2(CC1)CC2(F)F", + "CC(=O)Nc1cc(C(=O)Nc2cnn(C)c2C(F)F)ccc1C", + "CNC(=O)c1ccc(C)c(NC(=O)c2cn(C)nc2C(F)F)c1", + "O=C(c1ncn(-c2ccc(OC(F)F)cc2)n1)N1CCCCC1", + "Cc1cc(C(=O)NCCc2ccc(C(F)(F)F)cc2)nn1C", + "FC(F)(F)Cc1noc(-c2cccc(CNC3CCOC3)c2)n1", + "O=C(NC1CCC(O)CC1)c1c(C(F)(F)F)nc2ccccn12", + "Cc1cc(C)n(CC(=O)NCc2ccccc2OC(F)(F)F)n1", + "COc1ccc(CNC(=O)Cn2nc(C(F)(F)F)cc2C)cc1", + "COc1ccc(CCNc2nccc(C(F)(F)F)n2)cc1OC", + "O=C(NCC1CCN(CC(F)(F)F)C1)c1csc(-c2ccoc2)n1", + "O=S(=O)(Nc1cnn2c1CCCC2)c1ccc(CC(F)(F)F)cc1", + "COc1cc(OC)cc(C(=O)NCCn2ccc(C(F)(F)F)n2)c1", + "O=C(NCCc1c(C(F)(F)F)[nH]c2ccccc12)[C@H]1CSCN1", + "Cc1cncnc1N1CCN(c2ccc(C(F)(F)F)cn2)CC1", + "Cc1cc(NC(=O)N2CCn3nc(C(F)(F)F)cc3C2)cc(C)n1", + "Cn1ccnc(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)c1=O", + "Cc1cnc(OC2CCN(c3nccc(C(F)(F)F)n3)CC2)nc1", + "NC(=O)C1(CNC(=O)C(F)(F)c2c(F)cccc2F)CCCC1", + "Cc1nc(N(C)CC2CN(c3cc(C(F)(F)F)ncn3)C2)[nH]c(=O)c1F", + "Cn1cc(C(=O)N2CCCC2c2cccc(F)c2)cn1", + "Cn1ccc(C(=O)N2CCCC2c2cccc(F)c2)n1", + "Cc1[nH]ncc1CNC(=O)C1CC1c1ccc(F)cc1", + "Cn1cnc(C(=O)N2CCCC2c2ccc(F)cc2)c1", + "CC1(c2ccc(F)cc2)CC1NC(=O)Cc1ccn[nH]1", + "Fc1ccc(OCc2noc(C3CC34CCNC4)n2)cc1", + "O=C(O)c1cc(F)cc(N2CCC(n3cccn3)CC2)c1", + "CC(C)n1ccc(C(=O)NC(C(=O)O)c2ccccc2F)n1", + "NC(=O)C1(O)CCN(C(=O)c2cc3c(F)cccc3[nH]2)CC1", + "Cc1nn(C)c(C)c1C(=O)NC(C(=O)O)c1ccccc1F", + "COC(=O)[C@H](C)NC(=O)c1cc(C)n(-c2cccc(F)c2)n1", + "COc1cc(=O)c(C(=O)NC(C)C)nn1-c1ccc(F)cc1", + "CCOC(=O)c1cc(C(=O)NCc2cccc(F)c2)nn1C", + "Cc1cc(=O)n(CC(=O)NCCOc2ccc(F)cc2)cn1", + "COCCN1CC2=C(C1=O)C(c1ccccc1F)NC(=O)N2", + "CN(C)S(=O)(=O)c1cccc(NC(=O)Cc2ccc(F)cn2)c1", + "O=C(O)CSc1nnc(-c2ccc(F)cc2)n1CC1CCCO1", + "O=S(=O)(Cc1cccc(F)c1)N1CCC(Oc2cccnn2)C1", + "Cc1cc(F)ccc1S(=O)(=O)N1CCC(Oc2ccncn2)C1", + "Cn1nc2c(c1NC(=O)CSc1ccc(F)cc1)CCC2", + "O=C(Cc1csc(Nc2ccc(F)cc2)n1)N1CCCC1", + "O=C(CSc1ccc(F)cc1)N1CC(Cn2ccnc2)C1", + "COCCn1cnc2c(Nc3cc(F)ccc3C)ncnc21", + "O=C1CN(C2CN(c3ncnc4ccc(F)cc34)C2)CCN1", + "O=C(NCc1ccc(F)cc1)NC1CN(c2cnccn2)C1", + "Cc1cc(F)cnc1C(=O)N1CCN(c2ncccn2)CC1", + "OC1(Cn2ccnn2)CCN(c2nc3c(F)cccc3o2)CC1", + "CC(=O)Nc1cnn(C2CCN(C(=O)c3ccncc3F)C2)c1", + "Cn1nnnc1SCCNCc1ccc(-c2ccccc2F)o1", + "Cc1cc(N2CCN(c3ncc(F)cn3)CC2)n2nccc2n1", + "O=C(O)C(NC(=O)C1CC2CCC1O2)c1ccccc1F", + "COc1ccc(C(C)NCc2ccc(C(=O)O)o2)cc1F", + "CCc1ccc(NC(=O)Nc2ccccc2)cc1", + "O=C(Cc1cccnc1)NC(CO)c1ccccc1", + "COC(=O)c1ccc2nccc(N3CCCC3)c2c1", + "O=C(NC1CCCC1)c1cnc(-c2ccccc2)o1", + "Cc1cc2[nH]c(=O)cc(C)c2cc1NC(=O)C1CC1", + "COc1ccc2cccnc2c1CNC(=O)C1CC1", + "Cc1nc(C(=O)NC2CC(c3ccccc3)C2)co1", + "CC1CN(C(=O)COc2cccc3cccnc23)C1", + "CCC(=O)Nc1cccc(OCc2cccnc2)c1", + "CCN1CCc2nc3ccccc3c(C(=O)O)c2C1", + "Cc1ccc(C(=O)NO)cc1NCc1ccccc1", + "Cc1cccc2c1CCN(Cc1nccs1)C2C(=O)O", + "Cc1cnc(NC(=O)c2ccccc2OCC2CC2)s1", + "CC(=O)NCc1ccc(S(=O)(=O)Nc2ccccc2)cc1", + "CS(=O)(=O)c1ccc(NCc2ccc(C(N)=O)cc2)cc1", + "COc1ccc(NC(=O)c2ccc(SC)cc2OC)cn1", + "Cc1nc(CC(=O)N[C@@H](Cc2ccccc2)C(=O)O)cs1", + "O=S(=O)(NCc1cccnc1Oc1ccccc1)C1CC1", + "CCc1c(C)sc(NC(=O)c2ccncc2)c1C(=O)OC", + "Cc1ccnc(NC(=O)CS(=O)(=O)Cc2ccccc2)c1", + "O=C(NCc1cccs1)c1ccnc(OC2CCOC2)c1", + "CCOC(=O)Cc1csc(NC(=O)Cc2ccccc2)n1", + "CCOC(=O)c1ccc(Oc2cc(C)nc(SC)n2)cc1", + "O=C(Nc1nc2cc3c(cc2s1)OCO3)C1CCCCC1", + "COc1ccc(CSCC(=O)N/N=C/c2ccco2)cc1", + "COc1ccc(CC(=O)Nc2nc(C)c(C(C)=O)s2)cc1", + "Cc1nc(C)c(CC(=O)NCc2ccc3c(c2)OCO3)s1", + "Cc1cc(OC2CN(C(=O)c3cccs3)C2)cc(=O)n1C", + "CCOC(=O)C(Sc1nc(=O)cc(C)[nH]1)c1ccccc1", + "O=C(NCc1ccco1)c1ccnc(OC2CCSC2)c1", + "CCCCc1c(O)nc2sc3cc(OC)ccc3n2c1=O", + "COc1ccc(-c2nc(C(=O)N3CC[S+]([O-])CC3)cs2)cc1", + "CS(=O)(=O)C1CCN(C(=O)c2ncsc2-c2ccccc2)C1", + "CSc1ccc(NS(=O)(=O)c2cccc3c2OCCC3)nc1", + "CNS(=O)(=O)c1csc(C(=O)N2CCc3cccc(C)c32)c1", + "CCOC(=O)C1CCc2sc3ncnc(SCC(C)=O)c3c21", + "O=C(O)CC1CN(C(=O)c2cc3ccccc3[nH]2)CCO1", + "CCC1(O)CN(C(=O)CN2C(=O)c3ccccc3C2=O)C1", + "COc1ccc(C(NC(=O)c2c[nH]cc2C)C(=O)O)cc1", + "CCc1ocnc1C(=O)N1CCOc2cc(O)ccc2C1", + "C/C=C1/CC2C(=O)Nc3cc(O)c(OC)cc3C(=O)N2C1", + "COc1cc(=O)[nH]cc1C(=O)N1CCOC(c2ccsc2)C1", + "Cc1nc(C)c(C(=O)Nc2ccc(OCC(=O)O)cc2C)s1", + "CS(=O)(=O)C1CCN(C(=O)c2cc(-c3ccccc3)on2)C1", + "COc1cc(C(=O)N2CCS(=O)(=O)CC2)c2ccccc2n1", + "COc1cc(C(=O)NCc2nc(C)c(C(=O)O)s2)ccc1C", + "O=C(C1=C2c3ccccc3S(=O)(=O)N2CC1)N1CCOCC1", + "COc1cccc(OC)c1C(=O)NC(=S)NCc1ccco1", + "Cc1cc(C(=O)N2CCC(S(=O)(=O)c3ccccc3)C2)no1", + "O=C(Nc1ccc(N2CCCCS2(=O)=O)cc1)c1ccco1", + "Cc1ccc(N2CCCS2(=O)=O)cc1NC(=O)c1ccco1", + "COc1ccc2nccc(C(=O)NC3CCS(=O)(=O)C3)c2c1", + "CC1(C)SC(CN2C(=O)c3ccccc3C2=O)NC1C(=O)O", + "Cc1cc(C2CCCN2S(=O)(=O)c2ccccc2C(=O)O)on1", + "CC1SC(C)C(=O)N(CC(=O)Nc2ccc3c(c2)OCO3)C1=O", + "COC(=O)c1c(NC(=O)c2ccco2)sc(C(=O)N(C)C)c1C", + "CC(=O)c1c(NNS(=O)(=O)c2ccc(C)cc2)oc(C)cc1=O", + "CCOC(=O)Nc1nc(C)c(C(=O)c2ccc(S(C)(=O)=O)cc2)s1", + "Cc1cc(NC(=O)COC(=O)C2C3CC4OC(=O)C2C4C3)no1", + "CC1CCN(c2cccc(-n3cccn3)c2C#N)C1", + "CC(=O)NC(C)c1cnn(-c2ccc(C#N)cc2)c1C", + "O=C(Nc1cccnn1)N1CCCCc2ccccc21", + "Cc1nc2ccccc2n1Cc1noc(C2(C)CC2)n1", + "Cc1ccc2c(c1)CCN2C(=O)Nc1cnc(C)nc1", + "c1ccc2c(c1)ncn2CCc1noc(C2CCC2)n1", + "O=C(NC1(c2ncccn2)CCOCC1)c1ccncc1", + "O=C(Nc1nncn1C1CC1)C1CCOc2ccccc21", + "CC(CNC(=O)c1cccnc1)NC(=O)c1cccnc1", + "CC(=O)Nc1nc(C(=O)Nc2ccc3c(c2)N(C)CC3)cs1", + "COc1ncc(Cn2cnc3sc(C)c(C)c3c2=O)c(C)n1", + "CCn1nc(C)cc1C(=O)Nc1nc2ccc(OC)cc2s1", + "Cc1cc(C)nc(SCC(=O)Nc2oc(C)c(C)c2C#N)n1", + "Cc1oncc1C(=O)NCCc1ccc(-c2cnn(C)c2)s1", + "Cc1cc(NC(=O)CSc2nc3cc(C)c(C)cc3[nH]2)no1", + "Cc1cc(NC(=O)c2sc3nc(C)c(C)c(C)c3c2N)no1", + "CCOC(=O)c1sc2ncnc(-n3nc(C)cc3C)c2c1C", + "CSc1ncccc1C(=O)N1CCC(Oc2ncccn2)C1", + "Cn1nccc1-c1ccc(CNC(=O)NCc2cccs2)o1", + "Cc1ccccc1NC(=O)N1CCN(c2nccs2)C(=O)C1", + "CCCCc1nnc2sc(-c3ccc4c(c3)OCCO4)nn12", + "Cc1cc(C)nc(SCC(=O)N/N=C/c2cccc(O)c2)n1", + "CCn1cnc2c1CN(S(=O)(=O)c1ccc(C#N)cc1)CC2", + "CC(C)(C)c1nnc2sc(C3COc4ccccc4O3)nn12", + "Cc1cccc(CS(=O)(=O)Nc2cnc3cc(C)nn3c2)c1", + "Cc1nnc(NC(=O)C2CC(=O)N(Cc3ccccc3)C2)s1", + "CCn1cccc1-c1noc(CNC(=O)c2sccc2C)n1", + "O=S(=O)(NC1CC(Cn2cccn2)C1)c1cnc2ccsc2c1", + "CC(C)(C)SCc1nnc2sc(-c3ccc4c(c3)OCO4)nn12", + "Cc1nnc(SCC(=O)NCc2ccc3c(c2)CCC(=O)N3)s1", + "COc1ccc(OC)c2[nH]c(SCc3csc(NC(C)=O)n3)nc12", + "O=C(O)c1ccccc1S(=O)(=O)N1CCN(c2cnccn2)CC1", + "COc1ccccc1Cn1cnc2c(c(S(C)(=O)=O)nn2C)c1=O", + "O=C(Nc1sc2c(c1C(=O)NC1CCS(=O)(=O)C1)CCC2)c1csnn1", + "O=C(O)CC[C@H](NC(=O)CCn1nnc2ccccc2c1=O)C(=O)O", + "CC(C)(C)c1csc(SCC(=O)Nc2cccc3nsnc23)n1", + "NCCC1CN(c2ncnc3[nH]ncc23)c2ccccc21", + "CCc1cc(C(=O)NCc2cccnc2-n2ccnc2)n[nH]1", + "Cc1[nH]nc2ncc(NC(=O)C3CCn4cncc4C3)cc12", + "CN1CCC[C@H]1c1nc(-c2ccnc(-n3ccnc3)c2)no1", + "Cc1cc(C)n(-c2ccc(NC(=O)c3cn(C)cn3)cn2)n1", + "Cn1nc2c(c1C(=O)Nc1ccc3ncnn3c1)CCCC2", + "CCn1nc(C)cc1C(=O)Nc1nc(-c2c[nH]c(C(N)=O)c2)cs1", + "CC(C)(C)OC(=O)c1ccc(-n2[nH]cc(-n3ccnn3)c2=O)nc1", + "O=C(NC1CCN(c2nccs2)CC1)c1ccc2[nH]cnc2n1", + "O=C(NCc1nnc2n1CCCC2)c1cc(-c2cccs2)[nH]n1", + "Cc1occc1-c1nnc2sc(-c3cc(CC(C)C)[nH]n3)nn12", + "CCn1nnc2c(SCC(=O)N(C)c3ccccc3)ncnc21", + "COc1ccnc(N2CCN(c3ncnc4ccsc34)CC2)n1", + "Cc1cc(C(=O)NC2CN(c3ncnc4ccsc34)C2)n(C)n1", + "Cn1ccnc1N1CCN(C(=O)c2ccc3nsnc3c2)CC1", + "O=C(Cc1cccs1)N1CCN(c2cnn3cnnc3c2)CC1", + "Cn1nc(-c2cnccn2)cc1CNC(=O)NCc1cccs1", + "O=C(NNC(=S)Nc1ccccc1)NNC(=S)Nc1ccccc1", + "Cc1cc(C)c(-n2nnnc2SCC(=O)Nc2nccs2)c(C)c1", + "COc1ccc2ccc(=O)oc2c1CC=C(C)C", + "COc1cc2oc(=O)ccc2cc1CC=C(C)C", + "COc1ccc(CCc2cc(OC)cc(=O)o2)cc1", + "C=C(C)C(O)Cc1c(OC)ccc2ccc(=O)oc12", + "COc1cc2ccc(=O)oc2c(CC=C(C)C)c1O", + "COc1ccc2ccc(=O)oc2c1C[C@@H]1OC1(C)C", + "COc1ccc2ccc(=O)oc2c1CC(=O)C(C)C", + "COc1ccc2cc(C(=O)OC(C)C)sc(=O)c2c1OC", + "O=c1ccc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2o1", + "Cc1nn(CCC(=O)NNC(=S)Nc2cccc(Cl)c2)c(C)c1Br", + "OCC1CCN(c2ccc3ccc(Br)cc3n2)CC1", + "C/C(=N\\NC(=O)C1CC12CCC2)c1ccc(Br)cc1", + "CCOc1ccc(CNCc2cccnc2)cc1Br", + "O=C(NCC#CCN1CCCC1)c1ccc(Br)cc1", + "CC(CNCc1ccc(Br)cc1)Oc1ccccn1", + "Cc1noc(C)c1C(=O)NC(C)(C)c1ccccc1Br", + "COc1cc(CNCc2ccncc2)cc(Br)c1OC", + "O=C(NCCC(CCO)c1cccs1)c1cncc(Br)c1", + "CCCOc1cc(S(=O)(=O)NCc2ccncc2)ccc1Br", + "CCCN(C(=O)CC)c1nc(-c2cccc(Br)c2)cs1", + "Brc1ccc(-c2csc(N3CCCCCC3)n2)cc1", + "O=C(Cc1ccc(Br)cc1)NC1CCN(c2cnsn2)CC1", + "Oc1c(C(c2ccc(Br)s2)N2CCCCCC2)sc2ncnn12", + "Cc1nccn1CC1CN(Cc2ccc(Cl)cc2Cl)C1", + "CC(C)(C)C(O)/C(=C\\c1ccc(Cl)cc1Cl)n1cncn1", + "COc1c(C(C#N)N2N=C(C)CC2(C)C)ccc(Cl)c1Cl", + "Clc1ccc2c(c1Cl)OCCCC2NCc1nnnn1C1CC1", + "CO[C@@H]1C[C@@H](c2nnc3n2CCC3)N(c2ncc(Cl)cc2Cl)C1", + "CC(C)(CO)NCc1ccc(-c2ccc(Cl)cc2Cl)o1", + "CC1CC(CC(C)C(=O)Nc2cc(Cl)ccc2Cl)C(=O)O1", + "O=C1CSC(c2cccc(Cl)c2Cl)N1C1CCCCC1", + "CCCCNC(=O)Cc1noc(Cc2ccc(F)cc2Cl)n1", + "C=CC(=O)N1CCN(C(=O)CNc2cc(I)c(Cl)cc2O)CC1", + "O=S(=O)(c1cccc2c(Cl)cccc12)N1CCCNCC1", + "O=C(CCSc1nc2cc(Cl)ccc2o1)N1CCCCC1", + "Cc1cc(Cl)ccc1OC(C)C(=O)Nc1nc(C)c(C)s1", + "O=C(NCCC(O)c1cccc(Cl)c1)NCc1cccs1", + "Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccc(Cl)cn2)c1C", + "O=C(NCCN1CCOCC1)c1sc2ccccc2c1Cl", + "COC(CNC(=O)Nc1ccccc1C)c1ccc(Cl)s1", + "CCCc1cc(=O)nc(SCCOc2ccc(Cl)cc2)[nH]1", + "COc1ccc(N2C(=O)CC(N3CCOCC3)C2=O)cc1Cl", + "CCCC(=O)NCCc1csc(-c2ccc(Cl)cc2)n1", + "O=C(CCC1CCCC1)Nc1nc2ccc(Cl)cc2s1", + "Cc1ccc2c(Cl)c(C(=O)N3CCN(C)CC3)sc2c1", + "CCCCC(=O)Nc1ncc(Cc2ccccc2Cl)s1", + "Cc1nccc(NC2CCN(c3ccc(Cl)cc3)C2)n1", + "CCCCC(C#N)(Cn1cncn1)c1ccc(Cl)cc1", + "Cc1nnc(CNC(=O)C2(c3ccc(Cl)cc3)CC2)n1C", + "CC(O)CC1CCCN1c1nc2cc(Cl)ccn2c1C#N", + "Cn1nncc1C(=O)NC(c1ccc(Cl)cc1)C1CCC1", + "Cn1ncc2c1CCNC2C(=O)NCc1ccc(Cl)cc1", + "C[C@H](NC(=O)c1cnc2n1CCCC2)c1ccc(Cl)cn1", + "Clc1cccc(COc2cncc(N3CCNCC3)n2)c1", + "Cn1nccc1C(=O)N1CCN(c2ccc(Cl)cc2)CC1", + "O=c1[nH]ncc(N2CCN(Cc3ccccc3)CC2)c1Cl", + "O=C(NC1CCCCC1)c1ncn(-c2ccc(Cl)cc2)n1", + "Cc1cc(N(C)C)nc(CNC(=O)c2cccc(Cl)c2)n1", + "COc1cccc(N2CCN(c3ncc(Cl)cn3)CC2)c1", + "Cc1cnn(CC2CN(C(=O)Nc3ccccc3Cl)C2)c1", + "Cn1nc(-c2ccccc2Cl)nc1NC(=O)C1CCOCC1", + "Cc1cc(C(=O)NC(C)(Cn2cccn2)C(N)=O)ccc1Cl", + "O=c1cc(CN2CCN(c3ccc(Cl)cc3)CC2)[nH]c(=O)[nH]1", + "CCn1ncc(/C=N/NC(=O)c2cc(Cl)ccc2OC)c1C", + "COc1ccc(CC(=O)N2CCn3c(C)nnc3C2)cc1Cl", + "Cc1nnc(N2CC(NC(=O)CCc3cccc(Cl)c3)C2)s1", + "Clc1cccc(N2CCN(c3nnc(C4CC4)s3)CC2)c1", + "Cc1ccc(N2CC3CN(c4ncc(Cl)cn4)CC3C2)nn1", + "CN(c1ncc(Cl)cn1)C1CCN(c2ccc3nncn3n2)CC1", + "Cc1cnn(C2CCN(S(=O)(=O)c3cc(F)c(C)cc3F)C2)c1", + "CN(CC1(C)COC1)C(=O)Nc1cccc2nc(C(F)F)sc12", + "Cc1nn(C)c(C)c1S(=O)(=O)N1CCCc2cc(F)c(F)cc21", + "O=C(CNC(=O)c1ccc(F)c(F)c1)NC1CCCCNC1=O", + "CC1CN(C(=O)CNC(=O)c2ccc(F)cc2F)CC(=O)N1C", + "O=C(Nc1cccc(Cc2nn[nH]n2)c1)C1CCCC(F)(F)C1", + "O=C(NCc1nnnn1C1CCCCC1)c1c(F)cccc1F", + "O=C1CN(CC(=O)Nc2nn(CC(F)F)c3ccccc23)CCN1", + "COCc1cn(C2CCN(C(=O)Nc3c(F)cccc3F)C2)nn1", + "CCC(=O)NCc1cn(C(C)c2ccc(C(F)(F)F)cc2)nn1", + "Cc1nc(NC(=O)C(C)(C)c2cccc(C(F)(F)F)c2)nn1C", + "O=C(Nc1ccc(-n2cnnn2)cc1)N1CCCC(OCC(F)(F)F)C1", + "COCC1(O)CCN(C(=O)c2cc(C(F)(F)F)ccc2F)CC1", + "N[C@@H]1CCCC[C@H]1NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1", + "Cc1cc(F)cc2[nH]c(C(=O)NC3(CCO)CC3)cc12", + "NS(=O)(=O)c1ccc(CCNCc2ccc(F)cc2)cc1", + "Cc1n[nH]c(C)c1CCCOc1cc(C(=O)O)ccc1F", + "O=C(CN1CCCCCC1=O)Nc1ccc(F)c(C(=O)O)c1", + "COC(CNC(=O)CN1C(=O)CCC1=O)c1cccc(F)c1", + "COc1ncccc1NS(=O)(=O)c1cc(F)ccc1OC(C)C", + "Cc1nc2n(n1)CC(NC(=O)Cc1ccc(F)cc1)CC2", + "O=C(Cc1cccc(F)c1)Nc1cn[nH]c1C1CCNC1", + "Cn1ccnc1N1CCN(C(=O)c2ccc(F)cc2)CC1", + "COCCN1CCN(c2ncnc3cccc(F)c23)CC1=O", + "Cc1cc(F)ccc1-n1cc(C(=O)NCC2CCCO2)nn1", + "CCc1ncnc(N2CCN(C(=O)c3ccco3)CC2)c1F", + "O=C(O)C(c1ccccc1F)N1CCCC(n2cncn2)C1", + "CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)nc1N", + "O=C(O)C1CCN(Cc2cnnn2-c2ccccc2F)CC1", + "Cn1nccc1C(=O)N1CCC(COc2ccc(F)cn2)C1", + "Cc1nc(N)n(CC(=O)NCc2ccc(F)cc2)c(=O)c1C", + "CCOC(=O)C(C)Sc1nnc2n1CCN2c1ccc(F)cc1", + "Cc1nnc(N2CC(NC(=O)C(C)Oc3ccccc3F)C2)s1", + "Cc1ccc(C(=O)N2CCN(c3nc(C)c(F)c(=O)[nH]3)CC2)s1", + "CSc1nccc(N2CCN(c3ccccc3F)CC2)n1", + "Fc1cncnc1N1CCN(c2cc(C3CC3)ncn2)CC1", + "Cc1ccnc(N2CC3CN(c4ncncc4F)CC3C2)n1", + "CCOC(=O)N1CCN(C(=O)c2nnn(-c3ccc(F)cc3)n2)CC1", + "CN(CC(=O)NCCSc1nncn1C)c1nc2c(F)cccc2s1", + "Cc1ncnc(N2CCN(c3ncnc4c3cnn4C)CC2)c1F", + "O=S(=O)(c1cccc2c(I)cccc12)N1CCCNCC1", + "CCOC(=O)C(N)CSC1CC(=O)N(c2ccc(I)cc2)C1=O", + "Cc1ccccc1N=C(N)Nc1ccccc1C", + "CN(C(=O)c1cc(=O)[nH]c2ccccc12)C1CCNC1", + "COc1ccccc1-c1cc(C(=O)N2CC(C)C2)[nH]n1", + "COc1cc(C)nc(NC(=O)Cc2ccc(C)cc2)n1", + "CC1=C(C(=O)N(C)Cc2nc3ccccc3[nH]2)CCO1", + "Cn1ccc(CN2CCC(C(=O)O)c3ccccc32)n1", + "c1cc2c(cc1-c1[nH]ncc1CNC1CC1)OCCO2", + "Cc1ccc(C(=O)N2CCC(c3cc(O)[nH]n3)C2)cc1", + "CC(NC(=O)C1(O)CC1)c1ccc(-n2ccnc2)cc1", + "CC(C(=O)N1CCc2ccc(O)cc2C1)n1cccn1", + "CCN(C(=O)c1oc(C2CC2)nc1C)c1ccncc1", + "COc1ccccc1C(=O)Nc1n[nH]c(C2CC2)c1C", + "CC1(C)COc2ccc(C(=O)NCc3ccn[nH]3)cc21", + "COc1cccc(C(=O)NC2CCc3nc[nH]c3C2)c1", + "Cc1noc(-c2ccc(C(=O)N3CCCCC3)cc2)n1", + "NCc1ccc(-c2noc(C3CC4CCC3O4)n2)cc1", + "Cn1cc(NC(=O)c2cccc(C3CCOC3)c2)cn1", + "COc1ccc2cc(NC(=O)N3CCCC3)ccc2n1", + "Cc1ccc(-c2cc(C(=O)NC3(CO)CC3)[nH]n2)cc1", + "Cc1ccc(NC(=O)N2CCC[C@H]2c2ccon2)cc1", + "COc1cccc(CC(=O)Nc2cc(C)c(C)nn2)c1", + "CC1(CNC(=O)c2cnc(-c3ccccc3)[nH]2)COC1", + "Cc1n[nH]c(C)c1NC(=O)C1COc2ccccc2C1", + "Cc1nnc(Cc2ccc(C(=O)N3CCCC3)cc2)o1", + "Cc1cccc(C(=O)NCc2noc(C3CC3)n2)c1C", + "Cc1cc(C(=O)NC2COc3ccccc3C2)n(C)n1", + "Cc1ncc2c(n1)CCCC2NC(=O)Cc1ccco1", + "O=C(CC1CCNC1)Nc1cccc(-c2cnco2)c1", + "CN(Cc1nc2c(s1)CCCC2)C(=O)c1ccc[nH]c1=O", + "O=C(N[C@H]1CN2CCC1CC2)c1c[nH]c2ccsc2c1=O", + "O=C(NCc1nccnc1-c1ccsc1)OC1CCCC1", + "O=C(NC1CCC(Oc2cnccn2)CC1)c1cccs1", + "c1cnc(SCCCNCc2ccc3c(c2)OCO3)nc1", + "O=C(NCC1CCCO1)c1csc(Nc2ccccc2)n1", + "Cc1sc(-c2nnc(C3CC3)o2)cc1NC(=O)C1CCC1", + "CCOC(=O)c1cnc(SC)nc1Nc1ccccc1C", + "O=c1nc(SCc2ccncc2)c2c(n1CCO)CCC2", + "Cc1ccc(OC2CCCN(C(=O)c3ccsc3)C2)nn1", + "COc1ccccc1NCC(=O)N/N=C/c1sccc1C", + "CCNC(=O)c1nc(C(=O)NCCc2ccccc2)cs1", + "Cc1ccc(OC2CCN(C(=O)c3csc(C)n3)C2)nc1", + "Cc1ccc(C)c(NC(=O)CSc2nc(=O)cc(C)[nH]2)c1", + "Cc1cccc(-c2nnc(SCC(=O)N3CCCC3)o2)c1", + "Cc1ccc(OC2CCN(C(=O)Cc3cccs3)C2)nn1", + "COc1ccc(/C(C)=N/NC(=S)NCc2ccco2)cc1", + "CSc1nccc(Oc2ccc(N3CCOCC3)cc2)n1", + "O=C(Cc1cccs1)NCCn1nc2c(cc1=O)CCC2", + "CCOC(=O)c1cnc(SCc2ccc(C)cc2)nc1N", + "Cc1cc(C)c(S(=O)(=O)N2Cc3cncnc3C2)c(C)c1", + "Cc1cc(C)c(S(=O)(=O)NCc2cn3ccsc3n2)c(C)c1", + "CCN1CCc2c(sc(NC(=O)c3cccs3)c2C(N)=O)C1", + "NC(=O)C1(O)CCN(C(=O)c2cccc3cc[nH]c23)CC1", + "Cc1nc(COc2cccc(C(=O)N3CCCC3)c2)no1", + "CC(NC(=O)c1ccc(-n2cccn2)cc1)C(C)C(=O)O", + "COc1cccc(C(O)C(=O)N2CCc3cn[nH]c3C2)c1", + "O=C(Cn1c(=O)[nH]c(=O)c2ccccc21)N1CCCCC1", + "COc1ccc2c(c1)CC(C(=O)Nc1cc(C)[nH]n1)CO2", + "O=C(c1cnc2ccccn2c1=O)N(CCO)C1CCC1", + "CC(C)NC(=O)CNC(=O)c1ccnc(-c2ccco2)c1", + "COc1ccc(-c2ccc(=N)n(CCCC(=O)O)n2)cc1", + "CC(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1cc(C)on1", + "O=C(O)CCCCNC(=O)c1ccc(-c2ccn[nH]2)cc1", + "O=C(NCC1COCCO1)c1cccc(Nc2nccs2)c1", + "Cc1nc(C2CCN(C(=O)c3ccc[nH]3)CC2)sc1C(=O)O", + "Cc1ccc(S(=O)(=O)N(C)C2CCNC2=O)c2cccnc12", + "O=C(CN1C(=O)NC2(CCSC2)C1=O)NCc1ccccc1", + "COC(=O)CSc1nc(N2CCOCC2)c2ccccc2n1", + "N#Cc1cc2c(nc1SCC(=O)NCC(=O)O)CCCCC2", + "CN(C)S(=O)(=O)c1ccc(C(=O)NCc2ccccn2)cc1", + "Cc1c(C(=O)N2CCOCC2)sc(NC(=O)C2CC2)c1C#N", + "CC(=O)N1CCN(C(=O)Cc2cc(-c3cccs3)on2)CC1", + "COc1cn(CC(=O)Nc2nc3c(s2)CCC3)c(C)cc1=O", + "Cc1ccc(S(=O)(=O)NCCNC(=O)c2ccccn2)cc1", + "Cc1noc(C)c1CN1c2ccccc2N(C2CC2)S1(=O)=O", + "CS(=O)(=O)C1CCN(C(=O)c2cnc3ccccc3n2)CC1", + "COc1nccnc1OC1CCN(C(=O)Cc2ccsc2)C1", + "Cc1ccc(C(=O)NCCNS(=O)(=O)c2ccccc2)cn1", + "CC(=O)Nc1ccc(NC(=O)CSc2nc(C)c(C)o2)cc1", + "CC(C)NS(=O)(=O)c1ccc(NC(=O)c2ccccn2)cc1", + "CC(=O)N(C(C)=O)n1c(C)nc2sc3c(c2c1=O)CCCC3", + "O=C(CSc1ccc(-c2ccco2)nn1)NCC1CCCO1", + "COc1ccc(Cc2nnc(NC(=O)C3CCCO3)s2)cc1", + "O=C1NC(=O)C2(CCCN(C(=O)Cc3ccc(O)cc3)C2)N1", + "CCn1cc(C(=O)NC(C(=O)O)c2ccc(OC)cc2)cn1", + "COc1ccc(C(NC(=O)c2cc(C)nn2C)C(=O)O)cc1", + "CC(C)(C)C(=O)Nc1nnc(-c2ccc3c(c2)OCCO3)o1", + "COc1ccc(CNC(=O)c2cnc(OC)nc2)c(OC)c1", + "COc1cc(NC(=O)c2cncc(C)n2)cc(OC)c1OC", + "COc1cc(NC(=O)Cc2ccc(OC)c(OC)c2)ncn1", + "CCOCCn1cnc2c(oc3nc(OC)cc(C)c32)c1=O", + "COc1ccc(-c2nnc(CC(=O)N3CCOCC3)o2)cc1", + "COc1ccc(C(=O)NCc2cccnc2OC)c(OC)n1", + "COc1ccc(NC(=O)Cn2cc(OC)c(=O)cc2C)cn1", + "COc1ccc(-c2nc(CNC(=O)C3CCOC3)no2)cc1", + "CCNC(=O)c1ccc(NC(=O)Cc2ccc(S(N)(=O)=O)s2)cc1", + "COc1cc(C(=O)Nc2cnn(CC(=O)O)c2)cc(OC)c1C", + "COc1cc(OC)cc(C(=O)N2CCC3(C2)NC(=O)NC3=O)c1", + "COc1cc(OC)c(OC)cc1/C=N/NC(=O)c1cc(C)on1", + "Cc1c(NC(=O)COCC(=O)O)c(=O)n(-c2ccccc2)n1C", + "Cc1cc(SCC2CCCO2)nc(-c2ccccn2)n1", + "Cc1nc(-c2ccccc2NC(=O)NC2CCC2)cs1", + "O=C(NCc1ccsc1)N1CCCC1c1cccnc1", + "CNC(=O)C1CN(Cc2nc(-c3ccccc3)cs2)C1", + "O=C(c1cnsn1)N1CCCC1CCc1ccccc1", + "CCNc1nc(-c2ccc3c(c2)CC(=O)N3C)c(C)s1", + "Cc1cc(C(=O)NNC(=S)NC(C)c2ccccc2)cs1", + "Cc1ccsc1C1NC(=O)c2c(sc3c2CCN(C)C3)N1", + "O=C(c1cccs1)N1CCC(c2nnc(C3CC3)s2)CC1", + "CCc1cc(C(=O)NNC(=S)NCc2ccccc2)cs1", + "Cc1ccc(C(=O)N2CC3CN(c4nccs4)CC3C2)s1", + "CCNC(=S)NNC(=O)c1csc(C)c1-c1ccccc1", + "C/C(=N\\NC(=S)NCCc1ccccc1)c1cccs1", + "CC(C)n1cnc2c(NCc3ccccc3)ncnc21", + "Cn1ccnc1CNCc1ccc(-n2ccnc2)cc1", + "Cc1cc(C)nc(NCc2nc3ccccc3n2C)n1", + "Cc1ccnn1-c1ccccc1NCc1nccn1C", + "Cc1cc(N)nc(NCCc2c[nH]c3ccccc23)n1", + "CCc1nn(C)c2n[nH]c(NC(=O)c3ccc(C)cc3)c12", + "CC(C)c1noc(CNc2ccccc2-n2cccn2)n1", + "Cc1nc(Cn2cc(CN(C)c3ccccc3)nn2)co1", + "CC(C)Cn1cc(NC(=O)c2ncn3ccccc23)cn1", + "Cn1nnc2c1CC(C(=O)Nc1ccc(C(N)=O)cc1)CC2", + "Cc1noc(-c2ccc(N3CCN(C4CC4)C(=O)C3)nc2)n1", + "Cc1nn(C)cc1CC(=O)Nc1cn(C)nc1-c1ccco1", + "CCc1noc(CN(C)C(=O)c2cc(C)cc3cn[nH]c23)n1", + "COc1ccc(-c2cn(Cc3[nH]ncc3C)nn2)cc1OC", + "COCc1nc2n(n1)CC(Nc1nc3ccccc3o1)CC2", + "CC(O)Cc1cn(CCc2nc3ccccc3c(=O)[nH]2)nn1", + "NC(=O)c1ccc(C(=O)N2CCCC(c3ncc[nH]3)C2)cn1", + "CCn1nncc1C(=O)N1Cc2ccccc2C[C@H]1C(N)=O", + "O=C(CC1CCCC(=O)N1)Nc1cn(-c2ccccc2)nn1", + "COCCn1ccc(NC(=O)c2ccc3c(c2)[nH]c(=O)n3C)n1", + "Cn1nccc1C(=O)Nc1ccc(C(=O)NCCC(N)=O)cc1", + "O=C(c1cnn2c1OCCC2)N1CCC(Oc2cccnn2)C1", + "COc1nn(C)cc1C(=O)NCCn1cc(-c2ccco2)cn1", + "Cn1nc(C(=O)N2CCCC(Oc3cccnn3)C2)ccc1=O", + "O=c1nc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)cn[nH]1", + "Cc1sc2nc(CN3CCN4C(=O)NC(=O)C4C3)[nH]c(=O)c2c1C", + "NC(=O)NC1CCN(Cc2nc(-c3ccc4c(c3)OCO4)no2)C1", + "COC(=O)C1=C(C)Nc2nnnn2C1c1ccc(OC)cc1OC", + "OC[C@H]1O[C@@H](n2cnc3c(NCc4ccco4)ncnc32)[C@H](O)[C@@H]1O", + "COC(=O)Cn1c(NCc2ccco2)nc2c1c(=O)n(C)c(=O)n2C", + "Cc1ncc(NC(=O)c2ccc3nc(C(C)(C)C)cn3n2)s1", + "Cc1cc(C)nc(N(C)NC(=S)NC(=O)c2ccccc2)n1", + "Cc1cc(-c2nn3c(C)nnc3s2)ccc1NC(=O)C(C)C", + "c1ccc2c(c1)[nH]c1nc(SCCN3CCOCC3)nnc12", + "Cc1ccc(OCCSc2nc3ncnc(N)c3[nH]2)cc1C", + "CCn1nnnc1NCc1ccc(OCc2cccs2)cc1", + "COCc1nsc(N2CCN(c3nc4ccccc4s3)CC2)n1", + "O=C(c1ccc2n[nH]nc2c1)N1CCCC(n2cc(CO)nn2)C1", + "COc1cnc(OC2CCN(c3ncnc4nc[nH]c34)CC2)nc1", + "Cn1cnc2ncnc(N3CC4CN(c5nccs5)CC4C3)c21", + "CSc1nc(C)cc(N(C)C2CN(c3nccnc3C#N)C2)n1", + "COc1ccc2cccc(CCNC(C)=O)c2c1", + "COc1cc(C)nc(OC)c1SCc1ccccc1", + "O=C(NCc1cc(-c2ccsc2)cs1)C1CCOCC1", + "Cc1ccc(S(C)=NS(=O)(=O)c2ccc(C)cc2)cc1", + "Cc1ccc(NC(=O)C2C3CCCC32)cc1C(=O)O", + "CC1(C)C2CN(C(=O)c3ccc(C(=O)O)cc3)CC21", + "Cc1c(O)c(=O)ccn1[C@@H](CO)Cc1ccccc1", + "C/C=C/C=C/C(CC(=O)O)Nc1ccc(C=O)cc1", + "O=C1N(Cc2ccccc2)CC2(OCCO2)C12CC2", + "O=C(NCC1(O)CSCCSC1)c1cc2ccccc2o1", + "COc1cccc(S(=O)(=O)N2CCC(c3cccs3)C2)c1", + "O=C(O)CC1CN(C(=O)C2Cc3ccccc32)CCO1", + "O=C(NC(C(=O)O)c1ccc2c(c1)CCO2)C1CCCO1", + "O=C(O)[C@@H]1CCCN1C(=O)Cc1ccc2c(c1)OCCO2", + "CCOC(=O)c1cc(-c2c(OC)cc(OC)cc2OC)no1", + "COc1ccc(S(=O)(=O)N(C)Cc2ccco2)c(CC(=O)O)c1", + "O=C(Cc1cccs1)N1CCSC(c2cccs2)CC1", + "CN1CCCC(=C(c2cccs2)c2cccs2)C1", + "Cc1c(Br)c(Br)c2c3c1nc(N1CCNCC1)n3CCC2", + "O=C(C1CC(F)(F)C1)N1C2CCC1CC(n1cc(Br)cn1)C2", + "Cc1nccn1CC1CN(Cc2ccccc2Br)C1", + "CC(c1ccccc1)N1CC(Cn2cc(Br)cn2)C1", + "Brc1ccc2ncnc(NC3CCCCCC3)c2c1", + "Cc1cnn(CC2CN(Cc3cccc(Br)c3)C2)c1", + "CCCc1cc(C(=O)NC[C@@H](O)c2cccc(Br)c2)n[nH]1", + "O=C(c1ccc(Br)cn1)N1CCN(C(=O)C2CCCO2)CC1", + "Brc1cnn(CC2CN(c3ncnc4c3CCCC4)C2)c1", + "Cc1cncc(N2C3CCC2CC(n2cc(Br)cn2)C3)n1", + "Cc1cc(N2CC(Cn3cc(Br)cn3)C2)nc(C2CC2)n1", + "Cn1cc(-c2cnn3c(N)c(Br)c([C@@H]4CCCNC4)nc23)cn1", + "Cn1cc(-c2cnn3c(N)c(Br)c([C@H]4CCCNC4)nc23)cn1", + "CCOc1c(CNCc2ccco2)cc(Br)cc1OC", + "CN(C)CCNCc1ccc(-c2cc(Cl)cc(Cl)c2)o1", + "CN(C(=S)NC(=O)c1ccc(Cl)cc1Cl)C1CCCCC1", + "O=S(=O)(NCCCCCNS(=O)(=O)c1ccc(Cl)nc1)c1ccc(Cl)nc1", + "O=C(NC(CCO)C1CCOCC1)c1cc(F)c(F)cc1Cl", + "CC(c1ccc(Cl)cc1)N1CCc2c(n(C)[nH]c2=O)C1", + "CCn1cc(Cl)cc1C(=O)NCC(N)c1ccccc1", + "CC(C1CC1)C(O)(Cn1cncn1)c1ccc(Cl)cc1", + "CC(C)(C)C(O)/C(=C\\c1ccc(Cl)cc1)n1cncn1", + "COc1ccc2ncc(Cl)c(NCC(C)(C)C(N)=O)c2c1", + "COc1ccc(CC(C)(O)CNc2ncc(Cl)cn2)cc1", + "O=C(NNC(=O)C1C2CCCCC21)Nc1ccc(Cl)cc1", + "CCOc1nn(CC)cc1C(=O)NCc1ccc(Cl)cc1", + "CCN=C1SC(C(=O)Nc2ccc(Cl)cc2)CC(=O)N1CC", + "CCCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)C2CC2)c1", + "Cc1c(Cl)cccc1S(=O)(=O)N1CC(Cn2ccnc2C)C1", + "CCc1nnc(NC(=O)CCCOc2ccc(Cl)cc2C)s1", + "O=C(c1ccc([N+](=O)[O-])cc1Cl)N1CCN(CC2CC2)CC1", + "C/C(CC(=O)N1CCOCC1)=N\\NC(=O)c1ccc(Cl)cc1", + "CCn1cc(C(=O)Nc2cc(OC)c(Cl)cc2OC)c(C)n1", + "Cc1nn(Cc2ccc(C(=O)N3CCOCC3)o2)c(C)c1Cl", + "O=C(CN1CCN(c2cccc(Cl)c2)C1=O)NC1CCS(=O)(=O)C1", + "CNC1CCCN(C(=O)c2c[nH]cc2-c2ccc(Cl)s2)C1", + "CN(C)C(CNC(=O)Nc1ccc(Cl)cc1)c1cccs1", + "OCCN1CCN(c2nc(-c3ccc(Cl)cc3)cs2)CC1", + "CN(c1ccccn1)C1CCN(c2ncc(Cl)cn2)CC1", + "CC1CCN(C(=O)Cn2nnnc2-c2ccc(Cl)cc2)CC1", + "O=C(NCc1nnnn1C1CCCCC1)c1ccccc1Cl", + "Cc1ccc(NC(=O)NCc2ccnc(N(C)C)n2)cc1Cl", + "Cn1ccnc(N2C3CCC2CC(n2cc(Cl)cn2)C3)c1=O", + "Cc1cc(N2CCC(Oc3ncc(Cl)cn3)CC2)nc(C)n1", + "Cc1nc(N2CC(N3CCNC(=O)C3)C2)c(C#N)c(C)c1Cl", + "CN1CCCN(C(=O)c2cn(-c3cccc(Cl)c3)nn2)CC1", + "CN(C)c1ncc(NC(=O)c2ccccc2Cl)c(N(C)C)n1", + "Cn1cc(C(=O)N2CCC(COc3ccncc3Cl)CC2)nn1", + "CCN(CC)Cc1nnc2sc(Cc3ccc(Cl)cc3)nn12", + "O=C(CCc1cccc(F)c1F)NC1CCCCNC1=O", + "O=C(c1ccc(OC(F)F)cn1)N1CCC2(CCOCC2)C1", + "Cc1cc(CN2CCN(c3cccc(F)c3F)CC2)n[nH]1", + "CO[C@@]1(NC(=O)CSC(F)F)C(=O)N2C(C(=O)O)=C(CSc3nnnn3CCO)CO[C@@H]21", + "CN(C)C(=O)C1CCCN1C(=O)Cc1cccc(C(F)(F)F)n1", + "N[C@@H](CC(=O)NCC(=O)NC1CC1)Cc1cc(F)c(F)cc1F", + "CCc1ccnc(C(=O)NC2CCCN(CC(F)(F)F)C2=O)c1", + "O=C(C1CN(c2cccc(C(F)(F)F)n2)CCO1)N1CCCC1", + "CN1CC(CN2CC(Oc3ccnc(C(F)(F)F)c3)C2)CC1=O", + "O=C(CCC(F)(F)F)NCCN1c2ccccc2N(C2CC2)S1(=O)=O", + "Cc1cc(C(F)(F)F)nc(SCCN2CCCCC2)c1C#N", + "Cc1cccc(C)c1Cn1nnc(C2(C(F)(F)F)CCCN2)n1", + "COCC(NC(=O)c1ccc(OC(F)(F)F)cc1)C1CCCO1", + "CC(CC(=O)O)C1CCCN(S(=O)(=O)c2ccc(F)c(F)c2F)C1", + "CS(=O)(=O)c1cc(CNC(=O)C2(O)CCCC2)cc(C(F)(F)F)c1", + "Cc1ccc(-c2noc(CCC3CCNC3)n2)cc1F", + "CC1(C)CCC(CNc2ncnc3ccc(F)cc23)O1", + "C[C@@H]1CC(=O)NN=C1c1ccc(N2CCOCC2)c(F)c1", + "C[C@H]1CNCCCN1S(=O)(=O)c1cccc2cncc(F)c12", + "CCc1ncnc(Nc2cc(OC)c(OC)c(OC)c2)c1F", + "COc1ccc(CS(=O)(=O)c2nnc3n2CCCCC3)cc1F", + "CN(C1CCN(c2nc3ccc(F)cc3o2)C1)S(=O)(=O)C1CC1", + "CCOc1ccc(S(=O)(=O)N2CC(Cn3ccnc3)C2)cc1F", + "COc1ccc(F)cc1S(=O)(=O)Nc1cnn(C2CCOCC2)c1", + "COCCn1nc(C)c(NS(=O)(=O)c2ccc(C(=O)O)c(F)c2)c1C", + "Cc1ncsc1CN1CCC(COc2ccc(F)cn2)C1", + "Cc1cc(C)nc(C2CN(c3nc(C)nc(C)c3F)C2)n1", + "COCCNC(=O)CSc1nnc2n1CCN2c1ccc(F)cc1", + "Fc1cnc(N2CCN(Cc3csc(C4CC4)n3)CC2)nc1", + "COC(=O)C1CC(OC)CN1C(=O)COc1ccc(F)cc1", + "CCC1C(=O)NCCN1C(=S)NC(=O)c1ccc(C)c(I)c1", + "Cc1nnnn1-c1cccc(NC(=O)NC2CCc3nnnn3CC2)c1", + "Cc1cc(N2CCCCC2)nc2ccccc12", + "C/C=C1\\[C@H]2C=C(C)C[C@]1(N)c1ccc(=O)[nH]c1C2", + "CC=C1[C@H]2C=C(C)C[C@]1(N)c1ccc(=O)[nH]c1C2", + "C/C=C1/[C@H]2C=C(C)C[C@]1(N)c1ccc(=O)[nH]c1C2", + "CC=C1C2C=C(C)CC1(N)c1ccc(=O)[nH]c1C2", + "COc1cccc2c(N3CCC[C@H](O)C3)nccc12", + "O=C1CN(C(=O)C2Cc3ccccc3C2)CCCN1", + "C=C(C)CCNC(=O)C1CC(c2ccccc2)=NO1", + "OC1CCN(Cc2cc(-c3ccccc3)on2)CC1", + "NCC1CCCC1NC(=O)c1cc2ccccc2o1", + "Cc1cc(C(=O)N(C)C(C)CO)c2ccccc2n1", + "Cc1cccc2nc(N3CCOCC4(CC4)C3)oc12", + "CCc1nc(CC(=O)NC(CO)c2ccccc2)cs1", + "O=C(NCC(c1cccs1)N1CCOCC1)c1cccs1", + "O=C(NCC(c1ccoc1)N1CCSCC1)c1ccsc1", + "O=C(NCC1(O)CSCCSC1)c1cc2ccccc2[nH]1", + "CSc1ncccc1C(=O)NCC(C)(O)Cc1ccsc1", + "Cc1nc(-c2cccs2)c(CCC(=O)N2CCOCC2)s1", + "O=S(=O)(NCC1(c2ccsc2)CCCC1)c1cccnc1", + "CS(=O)(=O)C1CCCN(C(=O)c2ccc3cc[nH]c3c2)C1", + "CN(Cc1cnc(-c2ccccc2)o1)C1CCS(=O)(=O)C1", + "CSCC[C@H](NC(=O)c1ccc2ccn(C)c2c1)C(=O)O", + "CSCC[C@H](NC(=O)c1ccc2c(ccn2C)c1)C(=O)O", + "CCOC(=O)C1=C(C)C(c2ccc(OC)cc2)NC(=S)N1", + "CCOC(=O)CCCSc1nc2ccccc2c(=O)n1C", + "CCOc1ncccc1CNS(=O)(=O)Cc1ccccc1", + "CC(C)OC(=O)C1C2NC(=S)N[C@]1(C)Oc1ccccc12", + "COc1cccc(C(CNC(=O)Nc2cccs2)OC)c1", + "CCOc1ccc(CC(=O)Nc2nccs2)cc1OCC", + "COc1ncccc1CN(C)S(=O)(=O)Cc1ccccc1", + "O=C(c1cccs1)N1CCN(CC(O)c2ccco2)CC1", + "CCOC(=O)c1sc2nc3n(c(=O)c2c1C)CCCCC3", + "CNS(=O)(=O)c1ccc(NC(=O)C2CC3C=CC2C3)cc1", + "COCCN(Cc1ccsc1)C(=O)c1cc(C2CC2)on1", + "CC(C)CS(=O)(=O)C1CN(C(=O)c2ccc(C#N)cc2)C1", + "O=C(NCC(c1ccco1)N1CCOCC1)c1ccsc1", + "CCOC(=O)C1C2NC(=S)N(C)[C@]1(C)Oc1ccccc12", + "Cc1ccc(-c2c[nH]cc2C(=O)N2CCC(S(C)(=O)=O)C2)s1", + "CCc1ccc(/C(C)=N/NS(=O)(=O)c2ccc(OC)cc2)s1", + "Cc1ccc(S(=O)(=O)Nc2ccc(CC(=O)N(C)C)cc2)s1", + "CC(C)NS(=O)(=O)c1ccc(NC(=O)Cc2cccs2)cc1", + "COC(=O)c1c(NC(=S)NC(=O)C2CC2)sc2c1CCCC2", + "CCOC(=O)CCCSc1nc2sc3c(c2c(=O)[nH]1)CCC3", + "CC(C)(C)c1csc(NC(=O)CS(=O)(=O)c2ccccc2)n1", + "COc1ccccc1N1CCN(S(=O)(=O)c2cccs2)CC1", + "COc1cccc(CCC(=O)NC2CCC(=O)NC2=O)c1", + "O=C1CCC(NC(=O)CCCOc2ccccc2)C(=O)N1", + "Cc1ccc(OCCC(=O)NC2CCC(=O)NC2=O)cc1", + "Cc1nc(-c2ccc(S(=O)(=O)N3CCC(CO)C3)cc2)co1", + "CC(C)c1cc(NS(=O)(=O)c2cccc3c2OCCC3)no1", + "CNC(=O)C1CCCN(S(=O)(=O)c2cccc3ccoc23)C1", + "Cc1ccc(S(=O)(=O)NCCCNC(=O)c2ccco2)cc1", + "COc1ccc(NC(=O)CSc2nc(C)c(C)o2)cc1OC", + "Cn1cccc(C(=O)NCC(OCCO)c2cccs2)c1=O", + "COC(=O)C1CN(C(=O)c2ccnc(OC3CCSC3)c2)C1", + "CNC(=O)c1c(NC(=O)C2=COCCO2)sc2c1CCCC2", + "COC(=O)c1ccc2c(c1)CCC(NC(=O)C(C)O)C(=O)N2", + "COc1ccc(CC(=O)NC2CCC(=O)NC2=O)cc1OC", + "O=C(O)CCCCCC(=O)N/N=C/c1ccccc1C(=O)O", + "CCOC(=O)NCC1CC(=O)N(c2ccc3c(c2)OCO3)C1", + "COc1ccc(CNC(=O)N2CC3CC2C(=O)O3)cc1OC", + "Cc1cc(C(=O)O)ccc1S(=O)(=O)NC(C)c1c(C)noc1C", + "COC(=O)[C@@H](NS(=O)(=O)c1cnc(-c2ccccc2)o1)C(C)C", + "Cc1c(C(=O)O)oc2ccc(S(=O)(=O)N3CCN(C)CC3)cc12", + "CN(C)C(=O)c1ccc(S(=O)(=O)N(Cc2ccco2)C2CC2)o1", + "COC(=O)c1c(NC(=O)C2CC2)sc2c1CCN(C(=O)OC)C2", + "COC(=O)c1ccc(NC(=O)C2CN(S(=O)(=O)C3CC3)C2)cc1", + "COC(=O)N1CCCc2cc(NC(=O)COCC(=O)O)ccc21", + "CC(=O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O", + "CN(C(=O)c1cc2ccccc2s1)C(CN)C1CC1", + "OC1CCCN(c2ncc(-c3ccccc3)s2)CC1", + "CSc1ccccc1C(=O)Nc1nc(C(C)(C)C)cs1", + "O=C(NCC(c1ccsc1)N1CCCC1)c1cccs1", + "O=C(NCc1cc(-c2ccsc2)cs1)NC1CCCC1", + "O=C(c1cnn2ncccc12)N1CCC2(CCC2)CC1", + "Cc1nc(C2CCN(C(=O)c3ccccc3C)C2)n[nH]1", + "Cc1cccc(C(C)C)c1NC(=O)c1cnc(N)cn1", + "Cc1nc(CC(=O)N2Cc3ccccc3CC2C)n[nH]1", + "CC1(C)CC1C(=O)Nc1ncn(Cc2ccccc2)n1", + "CC1CN(C(=O)c2cnn(-c3ccccc3)c2)CCN1", + "O=C(N[C@@H]1CN2CCC1CC2)c1n[nH]c2ccccc12", + "CC1CCOCCN1C(=O)c1ccnc(-n2cccn2)c1", + "CNC(=O)C1CCCC1NC(=O)c1ccc2[nH]ccc2n1", + "Cc1nc(C(=O)N2CC3OCCN(C)C3C2)ccc1C#N", + "O=C(Cc1ccc2[nH]ncc2c1)NCC(=O)N1CCCC1", + "Cc1nc2n(n1)CC(NC(=O)COc1ccccc1)CC2", + "COc1cccc2c1CCC2(N)C(=O)Nc1ccn(C)n1", + "Cn1cc(C(=O)Nc2ccncc2)c(C2CCOCC2)n1", + "CC1(C)CNC(=O)C1NCc1nnc(-c2ccccc2)o1", + "CC1(C)OCC2CC21NC(=O)c1cnn2ccc(N)cc12", + "Cc1noc(-c2ccc(C)c(NC(=O)N3CCCC3)c2)n1", + "CC(NC(=O)c1ccc2cn[nH]c2c1)C(=O)N1CCCC1", + "CN1CCOC2CN(C(=O)c3ccc4cc[nH]c4n3)CC21", + "COc1ccc2c(c1)CCCCN2C(=O)c1cn(C)nn1", + "Cc1ccc(C(N)=O)cc1NC(=O)c1cnn(C(C)C)c1", + "Cc1noc(C(C)Nc2ccc3c(c2)CCCC(=O)N3)n1", + "CC(=O)NCCN(C)C(=O)c1ccccc1-c1ncc[nH]1", + "Cc1ccc(C(=O)NCC(=O)NCc2ccn(C)n2)cc1", + "Cn1nccc1C1CCCCN1C(=O)c1ccc[nH]c1=O", + "CC1(c2nc(-c3ccnc(N4CCOCC4)c3)no2)CC1", + "CNC(C)Cc1noc(-c2ccc3c(c2)CCC(=O)N3)n1", + "Cc1nc(CNC(=O)N2CCCC2c2ccccc2)no1", + "Cc1ccc(C)c(C(=O)N2CC(n3cc(CO)nn3)C2)c1", + "CNC(=O)C[C@@H]1CN(c2ncc3ccccc3n2)C[C@H]1O", + "Cc1cc(C)n2ncc(C(=O)N3CCOCC34CC4)c2n1", + "COc1ccc(C(=O)N2CCN(c3nc(C)cs3)CC2)cn1", + "COc1ccc(NC(C)=O)cc1Nc1nc(SC)ncc1C", + "O=C(CC1CC1)N1CCC(n2nnc3ccsc3c2=O)CC1", + "CN(C)c1cncc(OC2CCN(C(=O)c3cccs3)C2)n1", + "Cc1cc(N2CCOCC2)nc(CNC(=O)c2cccs2)n1", + "CC(C)(C)c1nnc(SCC(=O)c2ccccc2)n(N)c1=O", + "O=C(NCc1cccs1)N1CCCC(Oc2ccncn2)C1", + "O=C(NCc1cccs1)N1CCC(Oc2cnccn2)CC1", + "Cc1ccc(C)c(S(=O)(=O)N2CC(Nc3ncccn3)C2)c1", + "Cc1cc(OC2CCN(C(=O)Nc3cccs3)C2)nc(C)n1", + "O=S(=O)(Cc1ccccc1)Nc1cnc(N2CCCC2)nc1", + "O=C(CSc1nnc(-c2ccncc2)o1)N1CCCCCC1", + "Cc1ncsc1C(=O)N1CCCC(COc2ncccn2)C1", + "Cc1cnc(OCC2CCCN(C(=O)c3cscn3)C2)nc1", + "Cc1nc(C)c(C(=O)N2CCCC(Oc3cccnn3)C2)s1", + "O=C(Nc1cccs1)N1CCC(c2nnc(C3CC3)o2)CC1", + "CC(=O)Nc1cnn(C2CCN(C(=O)c3cc(C)cs3)C2)c1", + "N#Cc1cccnc1N1CCOC(C(=O)N2CCSCC2)C1", + "Cc1csc2c(N3CCOC(C(=O)NC4CC4)C3)ncnc12", + "O=C(NCc1nccnc1-c1cccs1)NC1CCOCC1", + "COc1ccc(Cc2nn3c(C(C)C)nnc3s2)cc1OC", + "Cc1ccc(OC2CCN(C(=O)Nc3cccs3)CC2)nn1", + "O=C(NCCc1cccs1)c1cc(N2CCOCC2)ncn1", + "N#Cc1cccc(N2CCOC(C(=O)N3CCSCC3)C2)n1", + "Cc1nc(C#N)c(NCC(c2cccs2)N2CCOCC2)o1", + "N#Cc1cncnc1N1CCC([C@@H]2CC[C@H](C(=O)O)O2)CC1", + "CC[C@H](C)[C@H](NC(=O)c1cnn(-c2cccnc2)c1)C(=O)O", + "CCn1ccc(NC(=O)Nc2cccc(CCC(=O)O)c2)n1", + "COc1ccnc(N2CCN(C(=O)c3ncoc3C)CC2)c1", + "COCCN1CC(C(=O)Nc2ccc3[nH]ncc3c2)CC1=O", + "Cc1c(NC(=O)c2c(C(=O)O)cnn2C)cccc1N(C)C", + "CCN(/N=C/c1ccc(OC)cc1)c1cc(=O)n(C)c(=O)[nH]1", + "O=C(NCc1noc(C2CCCC2)n1)c1coc(C2CC2)n1", + "COc1ccc(Cc2n[nH]c(N3CCOCC3)nc2=O)cc1", + "Cc1cc(C(=O)Nc2nn(C)c3c2CC(C)C(=O)N3)c(C)o1", + "CCOC(=O)c1cnc(Nc2ccc(OCC)cc2)nc1N", + "COCC(=O)N1CCCCC1c1nc(-c2cccnc2)no1", + "COc1ccccc1OCC(=O)N1CC(Cn2ccnn2)C1", + "N#Cc1ccncc1N1CCOC(C(=O)N2CCOCC2)C1", + "CCc1ccc(OCC(=O)NNC(=O)c2cc(C)[nH]n2)cc1", + "COCC(=O)NCCCn1nc(-c2cccnc2)ccc1=O", + "COc1ccccc1CNC(=O)Cn1c(N)nc(C)cc1=O", + "Cc1nc(C)n(C(C)CNC(=O)c2ccc3c(c2)OCO3)n1", + "COc1ccc(NC(=O)N2CCc3nc[nH]c3C2)cc1OC", + "O=C(NCc1nccnc1-c1ccoc1)NCC1CCCO1", + "N#Cc1ccnc(N2CCOC(C(=O)N3CCOCC3)C2)c1", + "COc1ccc(C(=O)N2CCN(c3nnc(C)s3)CC2)c(O)c1", + "CS(=O)(=O)C1CCN(C(=O)Cn2cc(-c3ccccc3)nn2)C1", + "CCn1nc(C(=O)Nc2ccnc(S(C)(=O)=O)c2)cc1C1CC1", + "CCC(C#N)(CC)c1nc(Cc2cccc(S(N)(=O)=O)c2)no1", + "CCn1cc(S(=O)(=O)N2CCCc3c(C(N)=O)cccc32)cn1", + "CCCOc1ccc(/C=N/n2c(=S)[nH]nc(C)c2=O)cc1OC", + "CCOc1ccccc1S(=O)(=O)NCCn1ccn2nccc12", + "CNC(=O)NC(=O)Cn1cnc2sc3c(c2c1=O)CCCCC3", + "COC(=O)CSc1nnc(CNC(=O)c2cccc(C)c2)n1C", + "Cn1cc(S(=O)(=O)Nc2ccc(N3CCCCC3=O)cc2)cn1", + "CC(C)OC(=O)c1cccc(NC(=O)CSc2nncn2C)c1", + "CC(=O)c1cccc(S(=O)(=O)N2CCC(n3nccn3)CC2)c1", + "CCOc1cc(-c2nn3cnnc3s2)cc(OCC)c1OCC", + "COc1cc(OC)cc(C(C(=O)O)N2CCn3ncnc3C2)c1", + "Cc1nc2cc[nH]n2c(=O)c1CC(=O)N1CCCC(C(=O)O)C1", + "CCOC(=O)c1ccc(Oc2nc(OC)nc(N(C)C)n2)cc1", + "CCOC(=O)N(C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O", + "O=C(NCCOc1cc(N2CCOCC2)ncn1)c1ccco1", + "COc1ccc(NC(=O)NCCn2ncccc2=O)c(OC)c1", + "CCOC(=O)c1cc(S(=O)(=O)N2CCn3cnnc3C2)ccc1C", + "CS(=O)(=O)N1CCN(C(=O)Cn2c(=O)cnc3ccccc32)CC1", + "CCOC(=O)c1cnc(SC)nc1SCC(=O)Nc1onc(C)c1C", + "Cc1ccc(C)c(C2CCCN2C(=O)Nc2cnns2)c1", + "Cc1nc(N)c2c(C)c(C(=O)N3CCCC4CC43)sc2n1", + "CC(NC(=O)N1Cc2ccccc2CC1C)c1csnn1", + "CCCc1nsc(NC2CCc3ccccc3NC2=O)n1", + "O=C(NCc1nccc(N2CCCCC2)n1)c1cccs1", + "CN(CC1CN(c2ncnc3sccc23)C1)C(=O)C1CC1", + "O=C(c1cccs1)N1CCCC(c2n[nH]c(C3CC3)n2)C1", + "Cc1ccsc1C(=O)Nc1cnc(N2CCCCC2)nc1", + "CSc1nc(C)cc(N2CC(COc3cccnc3)C2)n1", + "CCOc1cccc2sc(NCCCn3ccnc3)nc12", + "Cc1csc2c(N3CCN(C(=O)C4CC4)CC3)ncnc12", + "CCC(C(=O)Nc1nnc2n1CCCS2)c1ccccc1", + "O=C(Cc1ccsc1)NCC1CCCN1c1ncccn1", + "Cc1nc(N2CCCC2)nc(C)c1NC(=O)c1cccs1", + "Cc1nn(C)cc1/C=N/NC(=O)c1csc2c1CCCC2", + "CN(C)c1ccc(/C=N/NC(=S)NCc2ccco2)cc1", + "CSc1nncc(-c2cc3c(c(SC)n2)CCCCC3)n1", + "CCC(CC)Nc1ccc2nnc(-c3ccccn3)n2n1", + "Cc1cnn(C2CCCN(c3ncnc4[nH]ccc34)C2)c1", + "Cc1nn(C)c(C)c1CC(C)c1nc(-c2cnccn2)no1", + "Cc1nn(C)c2ncc(C(=O)Nc3cc(C(C)C)[nH]n3)cc12", + "COC(=O)c1cccn2cc(CSc3nnnn3C(C)(C)C)nc12", + "O=C1CCC(NC(=O)Nc2cn[nH]c2-c2nccs2)C2(CCC2)N1", + "COc1cc2c(cc1NC(=O)NCc1cnn(C)n1)NC(=O)CC2", + "Cc1nsc(NC(=O)N2CCC(c3cnn(C)c3)CC2)c1C#N", + "CCn1c(C2CCN(c3ncnc4ccsc34)CC2)n[nH]c1=O", + "Cc1cc(C)n(C(CNC(=O)c2cn(C)nn2)c2cccs2)n1", + "c1ccc2[nH]c(CSc3nnnn3C3CCCCC3)nc2c1", + "S=c1[nH]nc(Cn2nnc3ccccc32)n1C1CCCCC1", + "Cn1ncnc1CN1CCN(c2nsc3ccccc23)CC1", + "Cc1ncnc(N2CCN(c3ncnc4[nH]ncc34)CC2)c1C", + "Cc1nccc(NCc2nnc3ccc(N4CCCC4)nn23)n1", + "Cc1cc(N2CCN(c3ccc4nncn4n3)CC2)nc(C)n1", + "CN(C)c1ccc(N2CCN(c3nccnc3C#N)CC2)nn1", + "CCc1cc(N2CCN(c3ncnc4nc[nH]c34)CC2)ncn1", + "CNc1ncc(-c2nnnn2-c2ccccc2)c(CN(C)C)n1", + "CN1C[C@@H](NC(=O)c2ccn3nnnc3c2)[C@H](c2cncn2C)C1", + "COc1cc(N2CCN(c3nccn4c(C)nnc34)CC2)ncn1", + "Cc1nnc2ccc(N3CC(N(C)c4nccn(C)c4=O)C3)nn12", + "CNC(=O)c1cnn(-c2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1", + "Cn1cnc2c(N3CCN(c4nc(C5CC5)ns4)CC3)ncnc21", + "C=C1C(=O)O[C@@H]2C[C@H](C)C3=CC(=O)[C@H](O)[C@@]3(C)C[C@H]12", + "C=C1C(=O)O[C@@H]2[C@H]1CCC(C)=C1CCC(=O)O[C@]12C", + "COc1cc(C(C)=O)c(OC)c2c1OC(C)(C)C=C2", + "COc1cc(O)c2c(=O)oc(CC(O)CC(C)O)cc2c1", + "Cc1n[nH]c(C)c1CCCCOc1ccc(Br)cc1", + "CC1=NN(C(=O)c2ccc(Br)cc2)C(O)(C(C)(C)C)C1", + "O=C(NC1CN(C2CCOCC2)C1)c1cccc(Br)c1", + "O=C(C1CCOCC1)N1CCC(Oc2ccncc2Br)C1", + "Cc1cc(C)c(NC(=O)CN(CC(=O)O)CC(=O)O)c(C)c1Br", + "Cc1cc(Br)cc(C)c1S(=O)(=O)N1CCCC(n2cncn2)C1", + "Cn1cc(N2CCC(Nc3ncc(Br)cn3)CC2)c(=O)n(C)c1=O", + "CC(CN1CCCC1=O)NC(=O)NCc1cccc(Cl)c1Cl", + "O=C(N1CCOCC1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1", + "O=C(Nc1ccc(Cl)c(Cl)c1)NC1CN(C2CCOCC2)C1", + "CN1CC(C(=O)NC(C)(C)COc2ncc(Cl)cc2Cl)CC1=O", + "CC(C)Nc1nc2cc(Cl)c(Cl)cc2n1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O", + "O=C(CCCOc1ccc(Cl)cc1Cl)NCC1CCCO1", + "CCN(CC)CCOc1ccc(Cl)c2cccnc12", + "CC(=O)NCC(=O)N1CCSC(c2ccccc2Cl)CC1", + "CCN1CCOC(CC(=O)Nc2ccc(C)c(Cl)c2)C1=O", + "CCOC(=O)C1CCN(C(=O)Nc2ccccc2Cl)CC1", + "O=C(CC(NC1CCCC1)C(=O)O)Nc1cccc(Cl)c1", + "O=C(Nc1ccc(Cl)cc1N1CCOCC1)C1CCCO1", + "O=C(NC1CCc2c(Cl)cccc21)N1CCCS(=O)(=O)CC1", + "O=C(NC1CCCC1)N1CC(S(=O)(=O)c2ccc(Cl)cc2)C1", + "CSCCC(NC(=O)CCNC(=O)c1ccc(Cl)cc1)C(=O)O", + "COC(=O)CCCNC(=O)c1cnc(OC2CCOC2)c(Cl)c1", + "COc1cc2ncnc(N3CCCN(C)CC3)c2cc1Cl", + "O=C(NCCN1CCCCC1)c1cn2cc(Cl)ccc2n1", + "Cc1nc(C)n(C(C)CC(=O)Nc2cc(Cl)ccc2C)n1", + "CCCN1CCN(C(=O)c2cn3cc(Cl)ccc3n2)CC1", + "COc1ccc(CNCc2nnc3n2CCOCC3)c(Cl)c1", + "CC(C)(C)OC(=O)N1CCC(n2ccc3c(Cl)ncnc32)C1", + "Cc1noc(C)c1CCC(=O)N1CC(Cn2cc(Cl)cn2)C1", + "COc1ccc(Cl)cc1NC(=O)C(C)Cn1nc(C)nc1C", + "CN1CC2(CC3CCC(C2)N3c2ncc(Cl)cn2)OCC1=O", + "CC(N)C1CCCN(c2ccc(-c3ccc(Cl)s3)nn2)C1", + "Cc1cnc(N(C)C2CCCN(c3ncc(Cl)cn3)C2)nc1", + "CCn1c(CNc2cccc(Cl)c2)nnc1SCC(=O)NC(=O)NC", + "CN1C(=O)N[C@@H]2CN(CCc3ccc(F)c(F)c3)CC[C@@H]21", + "Cc1cncnc1-c1noc(CC2CCN(CC(F)F)CC2)n1", + "CC(C)(C)N1C[C@@H](C(=O)O)[C@H](c2ccc(F)cc2F)C1", + "CCCCN(C(=O)c1c(F)cccc1F)C1CCS(=O)(=O)C1", + "O=C(O)CCCN1CCOC(c2ccc(OC(F)F)cc2)C1", + "O=S(=O)(c1ccc2c(c1)CCCO2)N1CCOCC1CC(F)F", + "O=C(CCC(F)(F)F)N1CCCC(COc2ccncc2)C1", + "COc1ccccc1NC(=O)CN1CCC(C(F)(F)F)CC1", + "CCN1CCN(Cc2ccc(C(=O)O)cc2C(F)(F)F)CC1", + "O=S(=O)(c1ccc(N2CCC(N3CCCC3)C2)cc1)C(F)(F)F", + "O=C(CN=S(=O)(c1ccccc1)C(F)(F)F)N1CCCCCC1", + "O=S(=O)(C1CC1)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1", + "O=C(CCC(F)(F)F)N1CCN(S(=O)(=O)Cc2ccccc2)CC1", + "O=S(=O)(NC1CN(C2CCOCC2)C1)c1cccc(C(F)(F)F)c1", + "CN(C(=O)CCC(F)(F)F)C1CN(c2cc3c(nn2)CCC3)C1", + "Cc1cc(N2CC3CN(C(=O)CCC(F)(F)F)CC3C2)ncn1", + "O=C1NCCCC1N1CCN(c2ccc(C(F)(F)F)cn2)CC1", + "CC(C)CNC(=O)N1CCN(c2ccnc(C(F)(F)F)c2)C(=O)C1", + "Cc1cc2c(N3CCN(CC(C)(O)C(F)(F)F)CC3)ncnc2s1", + "CCNC(=O)CNC(=O)C(NCC(F)(F)F)c1ccc(F)cc1C", + "CN(C)C(CNS(=O)(=O)Cc1ccc(F)cc1)c1ccsc1", + "Cc1cc(S(=O)(=O)NCC(c2ccsc2)N(C)C)ccc1F", + "COC(=O)CCNC(=O)C1CCN(c2ccccc2F)C1", + "Cc1cc(C(=O)N2CCCN(CC(=O)O)CC2)ccc1F", + "COC(=O)C1CCCCC1(C)NC(=O)c1ccc(F)cn1", + "Cc1cc(S(=O)(=O)NCCC(O)c2cccn2C)ccc1F", + "CC(=O)NCC(=O)N1CCC(c2ccccc2F)S(=O)(=O)CC1", + "Cc1cc(F)ccc1Cn1cc(C2CCCNC2)nn1", + "CC(C)(C)OC(=O)NCc1cn(Cc2ccccc2F)nn1", + "CN1CC2(CC3CCC(C2)N3c2ncncc2F)OCC1=O", + "CCn1cnnc1C1CCCCN1S(=O)(=O)c1ccccc1F", + "Cc1nn(C)cc1S(=O)(=O)N1CCN(c2ccccc2F)CC1", + "CC(C)NC(=O)CN(C)c1nnc(Cc2ccc(F)cc2)s1", + "CC(C)c1nccc(N2CCN(c3ncc(F)cn3)CC2)n1", + "O=C(NCc1nnnn1-c1ccc(F)cc1)NC1CCCCC1", + "COCc1cn(C2CC3CCC(C2)N3c2ncc(F)cn2)nn1", + "CCc1cnc(N2CCN(c3nc(C)c(F)c(=O)[nH]3)CC2)nc1", + "NC(=O)C1(F)CCN(c2ncnc3c2ncn3CC2CCCO2)C1", + "Cc1nc(CN2CCC(c3ccc(O)cc3)CC2)no1", + "Cc1cc(C)nc(-c2noc(C3CCCOCC3)n2)c1", + "CCc1ccccc1OCc1nnc2n1CCOCC2", + "CCc1cccnc1NC(=O)c1cc(C(C)(C)C)on1", + "CC(C)Oc1ccc(C(C)NC(=O)c2cn[nH]c2)cc1", + "Cc1cc(NC(=O)C2OC(C)CC2C)cc2[nH]ncc12", + "COc1ccc2nc(NCC3CCCO3)c(C)nc2c1", + "COCC(C)C(=O)NCc1ccccc1-n1ccnc1", + "CCc1nn(C)cc1C(=O)NCc1ccc(CO)cc1", + "O=C(NCC(O)C1CCCC1)c1cc2cccnc2[nH]1", + "Cc1ccccc1C(C(=O)O)N(C)Cc1cnn(C)c1", + "O=C(CC1CCCO1)NCCc1c[nH]c2ncccc12", + "CCC1COCCN1C(=O)c1ccc2c(c1)ncn2C", + "CC(C)n1c(=O)cc(N[C@@H](C)c2ccccc2)[nH]c1=O", + "Cc1ccccc1CSc1n[nH]c(=O)n1CC1CCCO1", + "O=S(=O)(c1cnc2ccccn12)N1CCCC(C2CC2)C1", + "CCC1(CNC(=O)c2cnc3c(c2)NC(=O)CS3)CCC1", + "COc1ccc2nc(NC(=O)CC3CCNCC3)sc2c1", + "Cc1cccc(S(=O)(=O)N2CCCCC2c2ccn[nH]2)c1", + "Cc1ccc2c(c1)CCC2NS(=O)(=O)c1c(C)cnn1C", + "CCc1cccc(C)c1NS(=O)(=O)c1cnc2n1CCC2", + "COc1ccc2c(c1)N=C1C(CC(=O)N1CCN(C)C)S2", + "CNS(=O)(=O)c1cccnc1Nc1cccc(C(C)C)c1", + "CNC(=O)Cn1c(CO)cnc1SCc1ccccc1C", + "COCCCNC(=O)C1CN(c2nc3ccccc3s2)C1", + "CCCc1noc(C2CC(=O)N(CCc3cccs3)C2)n1", + "COc1ccc2sc(NCCCN3CCCC3=O)nc2c1", + "COc1ccc(CNc2nc(SC)ncc2C)c(OC)c1", + "O=C1NCCN1C(=O)N1CCSC(c2ccccc2)CC1", + "CCCNc1ncnc2sc3c(c12)C(C(=O)OCC)CC3", + "O=c1[nH]c(CN2CCOCC2)nc2sc3c(c12)CCCC3", + "CC(C)(C)c1noc(C2CC(=O)N(Cc3cccs3)C2)n1", + "Cc1sc2ncn(CC(=O)NC3CCCC3)c(=O)c2c1C", + "O=C(Cc1cccs1)Nc1cnn(CC2CCOCC2)c1", + "CC(C)c1nnc(C2CCN(C(=O)c3ccsc3)CC2)o1", + "Cc1ccc(-c2nnc(SCCN3CCOCC3)o2)cc1", + "O=C(Cc1ccsc1)Nc1cnn(CC2CCCCO2)c1", + "CC1CCN(S(=O)(=O)Nc2cccc3cccnc23)CC1", + "Cc1ccc2[nH]c(SCC(=O)N3CCOCC3)nc2c1C", + "CC(=O)Nc1ccc(NC(=S)NC(=O)C2CCCC2)cc1", + "CC(C)c1nnc(NC(=O)CCCOc2ccccc2)s1", + "CCN1CCN(S(=O)(=O)c2cccc3cccnc23)CC1", + "CCn1nc(C(=O)NC(C)(C)CO)c(=O)c2ccccc21", + "COC(=O)c1c(NC(=O)CN(C)C)c2ccccc2n1C", + "CC1CCOCCN1C(=O)c1ccc(-c2cnn(C)c2)o1", + "C[C@H](ONC(=O)C1CC(=O)N(C2CC2)C1)c1ccncc1", + "CCN(CC(C)(C)O)C(=O)c1n[nH]c(=O)c2ccccc12", + "COc1ccc(C(=O)N2CCC3(CC2)CNC(=O)C3)cn1", + "Cc1ccc(C(N)=O)cc1N1C(=O)CN(CC(C)C)C1=O", + "CC(=O)N(C)CC(=O)N1c2ccccc2NC(=O)CC1C", + "COC1C2CC3CN(c4ncc(C)cc4[N+](=O)[O-])C1C3C2", + "CN(C(=O)[C@H]1CCC(=O)N1)[C@H]1CCO[C@@H]1c1cccnc1", + "CCOc1nc2ccc(C(=O)NCC3CCCO3)cc2[nH]1", + "CCc1cnc(C2=NC(C)(C(C)C)C(=O)N2)c(C(=O)O)c1", + "Cc1cc(C(C)O)c2nc(N3CCOCC3)cc(=O)n2c1", + "NC(C(=O)Nc1ccc2c(c1)OCC(=O)N2)C1CCOCC1", + "NC(=O)c1ccc(C(=O)N2CCC(CCC(=O)O)CC2)nc1", + "CC1CCNC(=O)C1NC(=O)COc1ccc(C(N)=O)cc1", + "COCc1cnc(C2=NC(C)(C(C)C)C(=O)N2)c(C(=O)O)c1", + "CCOC(=O)CCC(=O)NCCn1cc(-c2ccoc2)cn1", + "COc1ccccc1C(O)Cn1cnc(C(=O)OC(C)C)n1", + "OC(COc1ccc(-c2nnco2)cc1)CN1CCOCC1", + "CCOC(=O)c1ccccc1NC(=O)CC1NCCNC1=O", + "COc1cc(C(=O)Nc2cc(C)nn2C)cc(OC)c1OC", + "COc1ccc(-c2noc(CNC(=O)C(C)C)n2)cc1OC", + "Cc1cc(C(=O)NCC(c2ccco2)N2CCOCC2)no1", + "COCCNC(=O)CCc1nc(-c2ccc(OC)cc2)no1", + "CC(=O)N/N=C/c1ccc(OCC(=O)N2CCOCC2)cc1", + "Cc1cc(C(=O)N2CCN(CC(O)c3ccco3)CC2)no1", + "CS(=O)(=O)C1CCCN(C(=O)c2ccc3[nH]c(=O)[nH]c3c2)CC1", + "NS(=O)(=O)C1CCN(C(=O)c2ccc(C(=O)NC3CC3)cc2)C1", + "Cc1cnn(C)c1S(=O)(=O)Nc1ccc(CCCC(=O)O)cc1", + "Cc1ccc(S(=O)(=O)Nc2cc(C(C)(C)C)[nH]n2)cc1C(=O)O", + "CC1CCCN(S(=O)(=O)c2cc(-c3nnc(C4CC4)o3)co2)C1", + "CCOCc1nnc(NC(=O)Cc2ccc(OC)c(OC)c2)s1", + "COC(=O)c1ccc(S(=O)(=O)NCCc2cc(C)n(C)n2)cc1", + "CC(O)(CNC(=O)CCCc1ccc2[nH]c(=O)[nH]c2c1)C(=O)O", + "COc1cc(C(=O)O)cc(NS(=O)(=O)c2cnn(C(C)C)c2)c1OC", + "CSCCC(NC(=O)CCNC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O", + "CCNc1cc(-c2nc(C3CCOCC3)cs2)ccn1", + "Cc1cc(C(=O)NC2(C)CCC2)c(C)n1-c1nccs1", + "CCSc1cccnc1C(=O)N1CCC(C)(C#N)CC1", + "Cc1ccc(-c2csc(NC(=O)CCC3CCNC3)n2)s1", + "Cc1csc(CN2CCN(C(=O)Cc3cccs3)CC2)n1", + "O=C(CSC1=NCCS1)N1CCN(c2ccccc2)CC1", + "Cc1ccc2nc(NCCCN)c3ncc(C)n3c2c1", + "Cc1nc(NCC2CC3C=CC2CC3)cc2nncn12", + "Nc1ccc2c(N(CC3CC3)CC3CC3)ncnc2n1", + "CN(C)CCc1c[nH]c2ccc(Cn3cncn3)cc12", + "C[C@@H](N=C(NC#N)Nc1ccc(C#N)cc1)C(C)(C)C", + "CN1CCN(c2cc(-c3ccccc3)nc(N)n2)CC1", + "Cc1nnc(NC(=O)c2cccc(N(C)C)c2)n1C1CC1", + "O=C(CC1CCCCC1)Nc1cccc(-n2cnnn2)c1", + "N#Cc1ccc(N2CCC(NC(=O)NC3CC3)CC2)nc1", + "Cc1cc(NC(=O)N2CCCC2c2cccnc2)n(C)n1", + "C=CC(=O)N1C[C@H](Nc2ncnc3[nH]ccc23)CC[C@@H]1C", + "Cn1ncnc1CN1CCN(Cc2ccccc2)C(=O)C1", + "Cc1cc(NC(=O)NC2CCN(c3ccccn3)CC2)on1", + "Cc1nnccc1C(=O)NCC1(c2cnn(C)c2)CCCO1", + "CCc1cnccc1C(=O)NC[C@H]1CC[C@@H](c2ncn[nH]2)O1", + "CCOc1ccc(-n2ncc(C(=O)N3CCCC3)c2C)nn1", + "Cc1nc(NC(=O)N2CCCC2CO)nn1-c1ccccc1", + "CC(C)Oc1ccc(C(=O)N2CCC(c3nn[nH]n3)C2)cc1", + "COc1cccc(NC(=O)N2CCCC2Cn2cncn2)c1", + "CC1CCOCCN1C(=O)c1cn(Cc2ccccn2)nn1", + "Cn1nncc1NC(=O)N1C[C@H](Cc2ccccc2)[C@@H](O)C1", + "Cc1cn(C)nc1NC(=O)NCCc1cccc(C(N)=O)c1", + "O=C(NCCNc1cc(-n2cccc2)ncn1)C1CCCO1", + "N#Cc1nccnc1OC1CCN(C(=O)NC2CCCC2)C1", + "Cc1n[nH]c(C)c1C(=O)N1CCCC(Oc2cnccn2)C1", + "Cc1cc(C)n(-c2ccc(N3CCCC(C(=O)O)C3)nn2)n1", + "COc1ncc(NC(=O)Nc2cccc(C)c2)c(N(C)C)n1", + "Cc1ccc(OC2CCCN(C(=O)Cn3cccn3)C2)nn1", + "Cn1cnc(N2CCC(COc3cnccn3)CC2)cc1=O", + "CCOC(=O)C1CCN(c2ccc(-n3cccn3)nn2)CC1", + "Cn1cnc(N2CCCC(COc3ncccn3)C2)cc1=O", + "Cc1ccc(OC2CCN(C(=O)c3c(C)n[nH]c3C)C2)nn1", + "COCc1cc(=O)nc(N2CCN(c3ccccn3)CC2)[nH]1", + "Cn1c(N2CCOC(C(=O)NC3CC3)C2)nc2cccnc21", + "Cc1cc(=O)nc(-n2ncc(C(=O)NC3CCCC3)c2C)[nH]1", + "Cc1cc(C(O)CCNc2ncnc3c2ncn3C)c(C)o1", + "Cn1cc(N2CCC(N3C(=O)C4CCCCN4C3=O)C2=O)cn1", + "O=C(O)Cn1ccc(NC(=O)c2cnn(C3CCCCC3)c2)n1", + "Cc1nccc(N[C@@H]2COCC[C@@H]2NC(=O)c2cc(C)on2)n1", + "CCOCC(=O)Nc1cc(C)nn1-c1nc(=O)c2c([nH]1)CCC2", + "Cc1cc(C(=O)N2CCC(Oc3cncc(N(C)C)n3)C2)no1", + "Cc1cc(C)n(C(CNC(=O)N2CCNC2=O)c2ccco2)n1", + "COc1nn(C)cc1C(=O)N1CCCC(Oc2ccncn2)C1", + "Cc1nn(CCNC(=O)N2CCNC2=O)c(C)c1-c1ccco1", + "CCNc1nc(NCC)nc(Oc2ccc(C(=O)OC)cc2)n1", + "CC(C)NC(=O)c1nc(-c2ccnc(N3CCOCC3)c2)no1", + "COc1cnc(OC2CCN(C(=O)c3cncn3C)CC2)nc1", + "Cc1ccc(S(=O)(=O)NCc2nnc3n2CCN(C)C3=O)c(C)c1", + "CC(O)C(=O)N1CCN(C(=O)c2cn(Cc3cccs3)nn2)CC1", + "Cc1ccc(S(=O)(=O)N2CCCC2c2nncn2C)cc1C(N)=O", + "CC(C)(O)CNS(=O)(=O)c1ccc(C#N)cc1NCc1ccn[nH]1", + "CCN(C(=O)c1cnn(-c2ccccn2)c1N)C1CCS(=O)(=O)C1", + "C=CCNC(=O)N1CCN(S(=O)(=O)c2c[nH]c3ncccc23)CC1", + "Cc1noc(C)c1S(=O)(=O)N1CC2CN(c3cnccn3)CC2C1", + "Cc1cc(C)n(C(CNS(=O)(=O)c2cn(C)cn2)c2ccco2)n1", + "CCOc1nccnc1N1CCC(NS(=O)(=O)c2cccnc2)C1", + "Cc1nn(C)c(C)c1C(=O)Nc1ccc2c(c1)N(C)S(=O)(=O)N2C", + "Cc1c(C)n2c3c(=O)n(CC(=O)O)c(=O)n(C)c3nc2n1C(C)C", + "Cc1nc(-n2cccc2)sc1C(=O)N[C@@H](CCCNC(N)=O)C(=O)O", + "Cc1ccc(-n2nnnc2SCC(=O)N2CCCC2)cc1C", + "CCOc1ccc(N2C=Nn3c(nnc3SC(C)C)C2)cc1", + "CN(C)c1cc(N2CCN(C(=O)c3cccs3)CC2)cnn1", + "O=C(CSc1ccc(-n2cccn2)nn1)NC1CCCCC1", + "c1cnc(OCC2CCCN(c3nnc(C4CC4)s3)C2)nc1", + "Cc1cnc(N(C)C2CCCN(C(=O)c3cscn3)C2)nc1", + "Cc1nsc(N2CCC(COc3ccc(C4CC4)nn3)C2)n1", + "CCNc1nc(NCC)nc(SCC(=O)c2ccccc2)n1", + "Cc1cccc(NC(=S)NNC(=O)Cn2nc(C)cc2C)c1", + "c1nnc(N2CCC(COc3ccc(C4CC4)nn3)CC2)s1", + "O=C(Nc1nc(C2CC2)cs1)NC1CCN(c2nccs2)CC1", + "Cc1nc2sc(C(c3cccs3)N3CCN(C)CC3)c(O)n2n1", + "Cc1ccc(NC(=S)NN(C)c2nc(C)cnc2C)cc1", + "Cc1ccnc(N2CC3CN(C(=O)c4cn(C)nn4)CC3C2)n1", + "CC(C)c1nc2ccc(NC(=O)CCCn3cnnn3)cc2[nH]1", + "CC(C)c1nc2cc(NC(=O)CCn3cnnn3)ccc2n1C", + "O=C1CN(C(=O)C2CCN(c3ccc4nncn4n3)CC2)CCN1", + "CS(=O)(=O)N1CCc2c(-c3cnc(N)nc3)nc(N3CCOCC3)nc21", + "CCC(=O)NC[C@@H]1C[C@H]1c1cccc2c1CCO2", + "O=C(OCc1ccccc1)[C@@H]1C[C@@H]2CCC[C@@H]2N1", + "Cc1cc(C)c(S(=O)(=O)n2cc(C)cc2C)c(C)c1", + "Cc1cc(C)c(C)c(S(=O)(=O)NCc2cccs2)c1C", + "CC1(O)CCCN(C(=O)c2ccc3c(c2)CCO3)C1", + "O=C(CCC1CCC1)NCc1ccc(C(=O)O)cc1", + "CCN(CC(=O)O)C(=O)Cc1ccc2c(c1)CCC2", + "Cc1cccc(CC(=O)NC2(C(=O)O)CCCC2)c1", + "CN(CC(=O)O)C(=O)C1(c2ccccc2)CCCC1", + "Cc1cccc(C(=O)N2CCCCC2C(=O)O)c1C", + "Cc1ccccc1C(=O)NC1(C(=O)O)CCCCC1", + "Cc1cccc(C)c1C(=O)N1CCCC(C(=O)O)C1", + "Cc1cc(C)cc(C(=O)N2CCCCC2C(=O)O)c1", + "CC(=O)NC1(C(=O)O)CCC(c2ccccc2)CC1", + "Cc1cc(C)cc(C(=O)N2CCCC(C(=O)O)C2)c1", + "COc1c(C)c(OCC=C(C)C)cc2c1CNC2=O", + "CCOC(=O)CN1C(=O)CC(c2ccccc2)C1C", + "CC1(C2(C(=O)NCc3ccccc3)CC2)OCCO1", + "CCOC(=O)C1CCN(Cc2ccccc2)CC1=O", + "O=C(O)c1ccc(C(=O)N2CCCC2CCCO)cc1", + "CC1CCCN(C(=O)COc2ccccc2)C1C(=O)O", + "CCOC1CC1C(=O)Nc1ccc(CCC(=O)O)cc1", + "CCc1ccccc1C(=O)N1CCC(OC)(C(=O)O)C1", + "Cc1ccc(C(=O)NC2(CC(=O)O)CCOCC2)cc1", + "Cc1ccc(CC(=O)N2CCC3(CC2)CC3C(=O)O)o1", + "CC(CNC(=O)c1cccc(C2CCOC2)c1)C(=O)O", + "C/C(=C\\C(=O)C[C@]12C(=O)O[C@]3(C)CC[C@H]1C[C@H]23)C(N)=O", + "CS(=O)(=O)C1CCN(C(=O)Cc2ccc3c(c2)CCO3)C1", + "CCOC(=O)c1c(NC(=O)C2CCCO2)sc2c1CCC2", + "COC(=O)COCC(=O)N[C@@H]1C[C@@H](C)Oc2ccccc21", + "COc1cc(C)c(C(=O)NCC2CCCO2)cc1C(=O)O", + "CC(C)[C@@H](NC(=O)c1ccc2c(c1)OCCCO2)C(=O)O", + "Cc1coc(C(=O)NC2CCOC3(C2)CC(C(=O)O)C3)c1", + "Cc1cc(OCC(=O)O)ccc1NC(=O)C1CCCOC1", + "Cc1cc(C(=O)N2CC[S+]([O-])CC2)cc(C)c1OCC(=O)O", + "CC(C(=O)N1C[C@@H](C(=O)O)[C@H](c2ccccc2)C1)S(C)(=O)=O", + "CC(C)CS(=O)(=O)C1CN(C(=O)c2ccc3c(c2)OCO3)C1", + "COc1ccc2c(c1)O[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)N2", + "O=C(c1cncc(Br)c1)N1CCC(N2CCCC2)CC1", + "CCOc1ccc(CNCCCn2ccnc2)cc1Br", + "Cc1ccc(C(=O)N(C)C2CCCCC2)cc1Br", + "O=C(CCC1CCCCC1)Nc1cccc(Br)c1", + "Cc1cc(Br)ccc1OCC(=O)NC1CCCCC1", + "Cc1cc(OCC(=O)N2CCC(C)CC2)ccc1Br", + "CC(CN1CCCCC1)OC(=O)c1ccccc1Br", + "CC(C)c1ccc(OCC(=O)N2CCCC2)c(Br)c1", + "CC1CCCC(C)N1C(=O)COc1ccc(Br)cc1", + "CCN(c1cc(Br)cc(C(=O)O)c1C)C1CCOCC1", + "CC(C)N1CCC(NC(=O)c2c(Cl)cccc2Cl)CC1", + "CCN1CCCC1CNC(=O)Cc1c(Cl)cccc1Cl", + "CCN1CCC[C@H]1CNC(=O)c1c(O)c(Cl)cc(Cl)c1OC", + "O=C(NC(CO)CN1CCCCC1)c1cc(F)cc(Cl)c1", + "CCC(CC)(CO)NCc1cn(-c2ccc(F)c(Cl)c2)nn1", + "CCN(CC)CCNC(=O)c1cc(C#N)c(Cl)cc1OC", + "CC(=O)N1CCN(CC(=O)Nc2cc(Cl)ccc2C)CC1", + "CC(C(=O)Nc1ccccc1Cl)N1CCC(O)(C(N)=O)CC1", + "CCCOc1cc(S(=O)(=O)NCCCn2ccnc2)ccc1Cl", + "COC(=O)c1ncc(NC(=O)NCC2CCCC(C)O2)cc1Cl", + "COc1cc(Cl)c(/C=N/NC(=O)CN2CCOCC2)cc1OC", + "O=C(C1CCCN(c2ccncc2Cl)C1)N1CCSCC1", + "Cc1ccc(Cl)cc1N1CCN(Cc2nncn2C)CC1", + "Clc1cnn(C2CC3CCC(C2)N3CCn2cccn2)c1", + "Cc1oncc1CN1CCC(N(C)c2ncc(Cl)cn2)CC1", + "Cn1ncnc1CN1CCC(COc2ccncc2Cl)CC1", + "CCn1nccc1C1CCCN1C(=O)c1c(Cl)cnn1CC", + "O=C(O)CC1CCN(CC(O)c2cccc(Cl)c2)CC1", + "O=C(NS(=O)(=O)c1sccc1Cl)C1CCC2CCCCC2C1", + "Cc1ccc(Cl)cc1S(=O)(=O)N1CCCC(CCC(=O)O)C1", + "CSCC(C)NC(=O)N[C@H]1CCO[C@@H]1c1ccc(F)c(F)c1", + "CCC1(O)CCN(C(=O)Nc2cc(F)c(F)cc2OC)CC1", + "Cc1cc2nccc(NC(=O)NC3CCN(CC(F)F)CC3)n2n1", + "O=C(NCc1ncc(C(F)(F)F)[nH]1)C1CC1C1CCCCC1", + "FC(F)(F)c1cccnc1NC1CCN(C2CCOCC2)C1", + "Cc1cnn(C2CC3CCC(C2)N3C(=O)CCC(F)(F)F)c1", + "CC(C)(C)NC(=O)C1CCN(c2ccnc(C(F)(F)F)c2)C1", + "FC(F)(F)c1ccnc(NC2CCN(C3CCOCC3)C2)c1", + "CC(C)(C)NC(=O)C1CCN(c2cccc(C(F)(F)F)n2)C1", + "Cn1cccc(C(=O)NCC2CCN(CC(F)(F)F)CC2)c1=O", + "Cc1ccc(OCC2CCN(C(=O)CCC(F)(F)F)CC2)nn1", + "Cc1cnc(OCC2CCCN(C(=O)CCC(F)(F)F)C2)nc1", + "FC(F)(F)c1ccnc(OC2CCN(C3CCSCC3)CC2)n1", + "CN(C)CC1CSCCC1(O)c1ccc(C(F)(F)F)cc1", + "CNC(=O)CN1CCN(C(=O)c2cc(C)ccc2F)CC1", + "Cc1cc(F)cc(NC(=O)NC2CCN(CC(=O)O)CC2)c1", + "COCCN1CCC(Nc2nc3cccc(F)c3s2)CC1", + "CC(C)c1noc(CN2CCC(Oc3ncc(F)cn3)CC2)n1", + "CC(O)c1nnc(N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)n1C", + "c1cc2c3c(c1)[C@H]1CCC[C@H]1CN3CCNC2", + "O=C1N[C@@H](Cc2ccccc2)CN2CCCC[C@@H]12", + "O=c1cccc2n1C[C@H]1C[C@@H]2CN2CCCC[C@@H]12", + "C=CCCN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2", + "Cn1ccc(=O)c(C(=O)NC2CCCC3(CC3)C2)c1", + "CC(=O)Nc1cccc(NC(=O)C2CC2(C)C)c1C", + "O=C1NCC2(CCN(CCc3ccccc3)CC2)O1", + "CC(C)CCNC(C(=O)O)c1c[nH]c2ccccc12", + "C[C@H]1CN(C(=O)OCc2ccccc2)[C@]12CCNC2", + "CSCC(C)(C)C(=O)N1CC(=O)Nc2ccccc2C1", + "Cc1cc(C)c(S(=O)(=O)N(C)CCc2nccs2)c(C)c1", + "CCOC(C)C(=O)NC1CCN(c2ccccc2)C1=O", + "CC(C)(O)C(C)(C)NC(=O)Cc1noc2ccccc12", + "Cc1cc(C(=O)N2CCC(CCC(=O)O)CC2)ccn1", + "CC1(C)CCCN1C(=O)NCc1cccc(C(=O)O)c1", + "CC(=O)NC1CCCN(C(C(=O)O)c2ccccc2)C1", + "Cc1cc(C(=O)N2CCC3(CC2)CC3C(=O)O)c(C)[nH]1", + "Cc1cccc(NC(=O)N2CCCC(CC(=O)O)C2)c1", + "CCNC(=O)c1ccc(C)c(NC(=O)[C@H]2CCCO2)c1", + "COc1cccc(CNC(=O)NC2CC3CCC2O3)c1", + "O=C(NC(Cc1ccccn1)C(=O)O)C1CCCCC1", + "CN(C)c1ccc(C(=O)N2CCC(C(=O)O)CC2)cc1", + "COCc1cccc(C(=O)NC2CCCN(C)C2=O)c1", + "CC(C)C[C@H](NC(=O)N1CCc2ccccc21)C(=O)O", + "CC(=O)c1ccc(OCC(=O)N2CCN(C)CC2)cc1", + "CC(C)CC1NC(=O)C(Cc2ccc(O)cc2)NC1=O", + "COC(=O)c1c(NC(=S)NC(=O)C(C)(C)C)sc2c1CCC2", + "CC1CC(NC(=O)NCc2cccc(C(=O)O)c2)C(C)O1", + "O=C(NC1CCOC2(CCOCC2)C1)c1cncc(O)c1", + "CCC1(C(=O)N2CCC(c3cc(C(=O)O)on3)CC2)CC1", + "O=C(O)CN1CCCN(C(=O)OCc2ccccc2)CC1", + "CCOC(=O)C1CNCCN1C(=O)OCc1ccccc1", + "O=C(O)CCC1CCCN(C(=O)CNC(=O)c2cccs2)C1", + "Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NC1CC1", + "CN1CCCc2ccc(S(=O)(=O)NC(=O)C3(C)COC3)cc21", + "CC1CN(C(=O)c2cccc(N3CCCS3(=O)=O)c2)CCO1", + "CC(C)(C)CC(CC(=O)O)NS(=O)(=O)c1ccccc1C#N", + "CC(=O)N1CCc2cc(C)c(S(=O)(=O)N3CCOCC3)cc21", + "O=C(c1ccc(N2CCCCS2(=O)=O)cc1)N1CCOCC1", + "CCOC(=O)c1c(NC(=O)C2CC2)sc(C(=O)N(C)C)c1C", + "CC(C)(C)c1csc(NC(=O)C2C3CCC(O3)C2C(=O)O)n1", + "CC1CS(=O)(=O)N(c2ccc(C(=O)NC(C)(C)C)cc2)C1=O", + "COc1cc(CN2CCNC(=O)C2CC(=O)O)cc(OC)c1", + "CC(=O)NC(CCC(=O)O)C(=O)NCCc1ccc(O)cc1", + "COCCC(C)(O)CNC(=O)Cn1c(=O)oc2ccccc21", + "COc1cccc(CN2CCNC(=O)C2CC(=O)O)c1OC", + "CNC(=O)C1CCCCN1S(=O)(=O)c1cccc2c1OCCO2", + "CC(C)c1ccc(C(=O)O)cc1S(=O)(=O)N1CCNC(=O)CC1", + "CS(=O)(=O)c1ccc(NC(=O)N2CCCC(CC(=O)O)C2)cc1", + "COc1ccc(C(=O)NCC(=O)NC(CCSC)C(=O)O)cc1", + "COC(=O)c1ccccc1NC(=O)N[C@@H](CCSC)C(=O)OC", + "CC1(C)CC(CCC(=O)Nc2ccc(S(N)(=O)=O)cc2)C(=O)O1", + "CCOC(=O)c1sc(NC(=O)C2CCCCC2C(=O)O)nc1C", + "CCN(c1ccccc1)c1cc(=NC)n(C)c(C)n1", + "Cc1nc(C(=O)NC(C)(C)c2nc(C)c(C)s2)c(=O)[nH]c1C", + "CC(C)n1ncnc1CNS(=O)(=O)c1ccc2c(c1)CCC2", + "Cc1nn(C)cc1S(=O)(=O)NCC1Cc2ccccc2CN1", + "Cc1nc(N2CCCC3(CCS(=O)(=O)C3)C2)c2cc[nH]c2n1", + "COc1ccc(NC(=S)NCCCn2ccnc2)cc1OC", + "CC(C)NC(=O)N1CCCC(c2nnc(-c3cccs3)o2)C1", + "CC(C)N(C(=O)CSc1nc(=O)n2ccccc2n1)C(C)C", + "CCc1nc2c(=O)n(CC(=O)N3CCCCC3)nc(C)c2s1", + "CCCSc1n[nH]c(=O)nc1Nc1ccccc1OC(C)C", + "CCOC(=O)c1sc2nccc(N(C)C)c2c1N=CN(C)C", + "O=C(NCc1cccs1)Nc1cnn(CC2CCCCO2)c1", + "COc1cc(CN2CCN(c3cnsn3)CC2)cc(OC)c1", + "Cc1nc(N(C)C)nc(C)c1NS(=O)(=O)Cc1ccccc1", + "Cc1nc2ccccc2nc1N1CCC(N(C)S(C)(=O)=O)C1", + "Cc1ccc(C#N)c(N2CCCC(NS(=O)(=O)C3CC3)C2)n1", + "CCOc1nc(SCCOc2ccccc2)nc(N(C)C)n1", + "COc1ccc(OC)c(CN2CCN(c3nncs3)CC2)c1", + "Cc1ccc(S(=O)(=O)NCc2ccnc(N(C)C)n2)cc1C", + "CC(C)CC(C(=O)Nc1nc(CC(N)=O)cs1)n1cccc1", + "CSCCC(C(=O)Nc1nnc(C2CCCO2)s1)n1cccc1", + "CCCCN1CNc2c(C(=O)OCC)sc3nc(SC)nc1c23", + "CC1CCN(C(=O)C(=O)N2CCc3c(nc[nH]c3=O)C2)CC1", + "Cc1noc(C)c1CNC(=O)c1n[nH]c2c1C[C@H](C)O[C@@H]2C", + "Cc1ccc(N2CCC(NC(=O)C(C)NC(N)=O)C2=O)cc1", + "CC(NC(=O)c1ccc(N2CCNC2=O)cc1)C(=O)N(C)C", + "NC(=O)C1CCCCN1C(=O)Cn1cnc2c(c1=O)CCC2", + "COc1ccc(OC)c(Nc2nc(=O)c(C(C)(C)C)n[nH]2)c1", + "Cc1cncc(C(=O)N2CCN(C(=O)C3CCCO3)CC2)n1", + "Cc1noc(C)c1C(=O)Nc1cnn(CC2CCCCO2)c1", + "COc1cccc(S(=O)(=O)N2C[C@H](c3cn(C)cn3)[C@@H](N)C2)c1", + "CS(=O)(=O)c1cccc(OCc2cn(C3CCNCC3)nn2)c1", + "Cc1cc(C(=O)NC(C)C2(S(C)(=O)=O)CC2)n2nc(C)cc2n1", + "COc1ccc(S(=O)(=O)NCc2nccc(N(C)C)n2)cc1C", + "Cc1cc(OC2CN(S(=O)(=O)c3cn(C(C)C)cn3)C2)ccn1", + "CCOc1ccc(S(=O)(=O)N2CCC(n3ccnn3)CC2)cc1", + "CCOc1ccc(S(=O)(=O)N2CCC(n3nccn3)C2)cc1C", + "Cc1nn(C)c(C)c1S(=O)(=O)N1CCC(Oc2ccccn2)C1", + "Cn1ccnc1S(=O)(=O)C1CCN(C(=O)NCc2cccs2)CC1", + "O=C(O)Cn1cc(NC(=O)C2CC(=O)N(C3CCCC3)C2)cn1", + "Cn1ncc2c(=O)[nH]c(COC(=O)CCC3CCCCO3)nc21", + "CCOC(=O)c1cnn(-c2nc(OCC)cc(OCC)n2)c1C", + "CCOc1ccc(-c2noc(CNC(=O)OC(C)(C)C)n2)cn1", + "COc1nccnc1OC1CCN(C(=O)C2CC(=O)N(C)C2)C1", + "COCCn1c(C)cc(C)c(C(=O)NCc2nc(C)no2)c1=O", + "CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC", + "Cc1nc(-c2cc(S(=O)(=O)NCC(=O)NC3CCCC3)c(C)s2)no1", + "CNC(=O)c1ccc(OC)c(NC(=O)CNC(=O)CNC(C)=O)c1", + "COCCC(=O)N1CCC(NC(=O)c2cnc(C(=O)O)cn2)CC1", + "CC(NS(=O)(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1)C(=O)NC(C)(C)C", + "CCc1sc(C(=O)N2CC(n3nc(C)nc3C)C2)cc1C", + "Cc1cc(C2CCN(C(=O)CCc3cncs3)CC2)n[nH]1", + "COc1nc(C)cc(N(C)Cc2nc3c(s2)CCCC3)n1", + "CC(CNC(=O)C1CCCc2sccc21)c1nncn1C", + "Cc1cscc1NC(=O)N1CCCC(c2ccn(C)n2)C1", + "CC(C)C(C(=O)Nc1c2c(nn1C)CSC2)n1cccc1", + "O=C(NCCCCN1CCCC1)c1ccc2nsnc2c1", + "Cc1nc(C)c(-c2ccc(=O)n(CC3CCNCC3)n2)s1", + "CCn1cnnc1C1CCCCN1C(=O)Cc1ccsc1", + "c1nc(NC2CCN(C3CCOCC3)C2)c2sccc2n1", + "O=C(NCc1cccs1)N1CCC(Cn2ccnc2)CC1", + "Cc1cc(OCC2CCN(c3nnc(C)s3)CC2)ccn1", + "CC(C)n1cnnc1C1CCN(C(=O)c2cccs2)CC1", + "c1cc2sc(NC3CCN(C4CCOCC4)C3)nc2cn1", + "Cn1c(CN2CCOCC2)nnc1SCc1ccccc1", + "Cc1cnc(OC2CCN(Cc3scnc3C)CC2)nc1", + "COCc1nsc(N2CCN(Cc3ccccc3)CC2)n1", + "Cc1nccn1CC1CCN(C(=O)Nc2cccs2)CC1", + "Cc1cc(C)nc(SCC(=O)Nc2nc(C(C)(C)C)cs2)n1", + "CCOc1cc(NC2CCN(c3cnccn3)CC2)ncn1", + "Cc1cc(NC[C@H]2CC[C@@H](c3ncn[nH]3)O2)nc(C2CC2)n1", + "O=C(CCCn1cncn1)N1CCn2nc(C3CC3)cc2C1", + "Cc1nccc(NC(=O)N2CCC(c3cnn(C)c3)CC2)n1", + "CC(=O)N1CCC(Nc2ccc3nnc(C4CC4)n3n2)CC1", + "CC(=O)N1CC2CC(C)N(c3ccc4nnc(C)n4n3)C2C1", + "Cc1cc(N2CCN(Cc3nnc(C4CC4)o3)CC2)ncn1", + "O=C(NCCn1ncc2c(N3CCCC3)ncnc21)C1CC1", + "CC(=O)N1CC2CC(C)N(c3ncnc4ncn(C)c34)C2C1", + "Cc1nc(CN2CCN(c3ccc(C4CC4)nn3)CC2)no1", + "Cc1ncc(NC(=O)N[C@H]2CCC[C@H]2Oc2cnn(C)c2)cn1", + "CN1C[C@@H](NC(=O)c2nc(C3CC3)no2)[C@H](c2cncn2C)C1", + "CNC(=O)CN1CCC(NC(=O)c2cnn3cccnc23)CC1", + "CN(C)C(=O)c1ccnc(NC(=O)c2cn(C(C)(C)C)nn2)c1", + "COc1ccnc(N2CC3CN(Cc4nc(C)no4)CC3C2)n1", + "O=C1C2CCCN2C(=O)N1CN1CCN(c2ncccn2)CC1", + "Cc1nnc2ccc(N3CCOC(C(=O)N4CCCC4)C3)nn12", + "CCc1cnc(OC2CCN(C(=O)c3cn(C)nn3)CC2)nc1", + "CN(C(=O)C1CCCCO1)C1CN(c2ccc3nncn3n2)C1", + "Cc1nnc2c(N3CCOC(C(=O)N4CCSCC4)C3)nccn12", + "Cc1cnn(-c2cc(N3CCN(S(=O)(=O)C4CC4)CC3)ncn2)c1", + "Cc1cc(N2CCOC(C(=O)N3CCSCC3)C2)n2ncnc2n1", + "CN(C)c1nc(CNC(=O)c2ccsc2)nc(N2CCOCC2)n1", + "O=[N+]([O-])OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@@H]1O", + "O=C(Nc1nc2c(s1)CCCC2)c1cn(C2CCNCC2)nn1", + "Cc1nnc(SCC(=O)N2CCN(c3ccccc3)CC2)n1N", + "C=C1CCC[C@]2(C)C[C@@H]3OC(=O)C(C)=C3C[C@@H]12", + "C=C1C(=O)OC[C@@H]1C/C=C(\\C)CC1CC(C)C(=O)O1", + "COc1ccc([C@@H]2OC[C@H]3O[C@H](OC)[C@H](O)[C@@H](O)[C@@H]3O2)cc1", + "CC(C)(N)C(=O)NCC1(Cc2cccc(Br)c2)CC1", + "CC(C)CN1CCN(Cc2nnc(-c3ccc(Br)o3)o2)CC1", + "CN1CCOC(CNC(=O)NCCc2cc(Cl)cc(Cl)c2)C1", + "COCCN1CCC(CNC(=O)Nc2ccc(F)c(Cl)c2)C1", + "CCC1(C(=O)N[C@@H](C)c2ccc(Cl)cn2)CCOCC1", + "COCC(C)C(=O)NC1CCN(c2ccc(Cl)cc2)C1", + "COC1CCN(C2CCN(C(=O)c3ccc(Cl)s3)CC2)C1", + "Cn1cc(Cl)cc1C(=O)N1CCCC(C(C)(C)C(=O)O)C1", + "COCC(C)NC(=O)N1CCOC(c2ccc(Cl)cc2)C1", + "COCC1(O)CCN(C(=O)Nc2ccc(Cl)cc2C)CC1", + "COc1cc(CNC2CCCC2)cc(Cl)c1OCC(N)=O", + "Cc1cc(Cl)ccc1OCCCC(=O)NN1CCOCC1", + "CC(C)(C)OC(=O)Nc1ccc(Cl)cc1N1CCOCC1", + "C[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)NCC1(O)CCCC1", + "CC1CN(C(=O)C(C)NS(=O)(=O)c2cccc(Cl)c2)CC(C)O1", + "CC(C)(C)OC(=O)N1C2CCC1CN(c1ccnc(Cl)n1)C2", + "CCN(CC)S(=O)(=O)NC(c1ccc(Cl)cc1)c1nccn1C", + "COC(=O)CCNC(=O)C(CCSC)NC(=O)c1nc(SC)ncc1Cl", + "CCOc1cccc(NC(=O)NC2(C)CCC(F)(F)CC2)n1", + "COCCCC/C(=N\\OCCN)c1ccc(C(F)(F)F)cc1", + "COCCN1CCC(COc2cccc(C(F)(F)F)n2)CC1", + "CN(C)CC1CSCCCN1S(=O)(=O)c1ccc(OC(F)(F)F)cc1", + "FC(F)(F)c1ccnc(N2CCC(N3CCCCC3)CC2)n1", + "CN(Cc1nnc2n1CC(C(F)(F)F)CC2)C(=O)[C@H]1CC1(C)C", + "Cn1nc(CNC(=O)[C@]23CCCC[C@H]2NCC3)cc1C(F)(F)F", + "CC1CCN(C(=O)NCc2nccc(C(F)(F)F)n2)CC1(C)C", + "CC(C)(C)C(=O)N1CCC(Nc2cc(C(F)(F)F)ncn2)CC1", + "Cc1cnc(N(C)C2CCCN(C(=O)CCC(F)(F)F)C2)nc1", + "Cc1nc(NC2CCN(C3CCOCC3)C2)cc(C(F)(F)F)n1", + "O=C(CN1CCOCC1)N1CCC(n2ccc(C(F)(F)F)n2)CC1", + "CCOc1ncccc1NC(=O)N1CCN(CC(F)(F)F)C(C)C1", + "Cc1cc(C(F)(F)F)nc(N2CCN(C(=O)OC(C)(C)C)CC2)n1", + "CC(C)(C)OC(=O)NC1CCN(c2cc(C(F)(F)F)ncn2)CC1", + "CCOC(=O)CCC(=O)N1CCC(n2nc(C(F)(F)F)n(C)c2=O)CC1", + "CC(C)NC(=O)CNC1CCCOc2ccc(F)cc21", + "CC1CCN(C(=O)CN(c2cccc(F)c2)S(C)(=O)=O)CC1", + "CCCS(=O)(=O)N1CCC(C(=O)Nc2ccccc2F)CC1", + "O=S(=O)(c1cccc(F)c1)N1CCN(CC(O)C2CC2)CC1", + "CCc1ncnc(N2CCN(C(=O)C3CCCO3)CC2)c1F", + "O=C1NCCCCC1N1CCC(Oc2ncc(F)cn2)CC1", + "O=C(NC1CCCC1)N1CCC(Oc2ncc(F)cn2)CC1", + "Cc1ncnc(N2CCN(Cc3nc(C(C)C)no3)CC2)c1F", + "COC(=O)N[C@@H](C)CNc1nccc(-c2cn(C(C)C)nc2I)n1", + "CC(C)(C)OC(=O)N1CCC[C@@H](n2nc(I)c3c(N)ncnc32)C1", + "O=C1CCCN1CCN1CCCC1c1cccnc1", + "Cc1nc(C2CC2)nc(C)c1C(=O)NCC1CCC1", + "O=C(CCc1ccncc1)NC1CC2CCC(C1)N2", + "Cc1cc(CNC(=O)C2CC2)cc(N2CCCC2)n1", + "O=C(NCCc1ccncc1)N1CC(CC2CC2)C1", + "CC1CN(C(=O)c2ccnc(N3CCC(C)C3)c2)C1", + "Cc1ccncc1NC(=O)N1CCC2(CCCC2)C1", + "COc1cc(NC(C)CCCN)c2ncccc2c1", + "CN(C(=O)CC1CC1)c1ccc(N2CCOCC2)nc1", + "Cc1ncccc1C(=O)NCC(=O)NC1CCCCC1", + "Cc1ccnc(NC(=O)CN(C)C(=O)C2CCCC2)c1", + "O=C(COCc1ccccn1)NC12CCCC1NCC2", + "CN1C[C@H]2CN(C(=O)Cc3cncc(O)c3)C[C@@]2(C)C1", + "CC(=O)N1CCN(C(=O)C(N)Cc2ccccc2)CC1", + "CCCCC(CC)COC(=O)c1ncnc2[nH]ccc12", + "Cc1ccncc1NC(=O)C(C(C)C)N1CCCC1=O", + "CCNC(=O)c1ccc(NC(=O)C2(C)CCNC2)cc1", + "CCC1(C)COCCN1C(=O)c1ccnc(C2CC2)n1", + "O=C(C[C@@H]1CNC[C@H]1O)NCc1cncc2c1CCC2", + "CCc1[nH]nc(NC(=O)c2cc(C(C)C)oc2C)c1C", + "CNC(=O)C1CCCN1C(=O)c1ccc(C(C)C)cn1", + "CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C", + "CCc1ccsc1C(=O)N1CCC(N2CCNC2=O)CC1", + "Cc1nc(-c2c[nH]c(C(=O)NC(C)(C)C(C)(C)O)c2)cs1", + "CCOc1ccc2nc(SCCN3CCOCC3)[nH]c2c1", + "CC(C)NCC(=O)N/N=C/c1ccc(OC2CSC2)cc1", + "CCCN1CNC(=S)N(c2ccc(C(=O)OCC)cc2)C1", + "CCOc1ccc2nc(NCCN3CCOCC3)sc2c1", + "Cc1cnc2n(c1=O)C(CC(=O)N1CCC(C)CC1)CS2", + "Cc1cc2ncn(S(=O)(=O)N3CCC(C)CC3)c2cc1C", + "CCCC(=O)NC(=S)Nc1ccccc1N1CCOCC1", + "O=C(CC1CSc2nccc(=O)n21)NC1CCCCCC1", + "O=C(C1CN(Cc2ccncc2)CCO1)N1CCSCC1", + "CCCC(CCC)C(=O)Nc1c(C)nc2sccn2c1=O", + "Cc1sc(NC(=S)NC(=O)C2CCCCC2)c(C(N)=O)c1C", + "Cc1nn(C)c(C)c1S(=O)(=O)N1CCC(c2ccsc2)CC1", + "CC(C)c1nc(S(=O)(=O)N2CCC(c3ccsc3)C2)cn1C", + "Cc1nn(C)c(C)c1S(=O)(=O)N(CCc1cccs1)C1CC1", + "CC(C)(C)NCC(O)CSc1nc(-c2ccc(C(N)=O)s2)cs1", + "COC1(CNc2cc(C)nc3onc(C)c23)CCOCC1", + "C1CC2COC(c3noc(C4CC45CCOC5)n3)CN2C1", + "CCn1nc(C)cc1C(=O)N1CCC2(CC1)CC2C(=O)O", + "CC(=O)N(CC1CCCN1C(=O)Cc1ccon1)C1CC1", + "CC(=O)N1CCc2cc(S(=O)(=O)N3CCCNCC3)ccc21", + "CS(=O)(=O)C1CCN(C(=O)c2cccnc2N2CCCC2)C1", + "Cc1onc(N)c1S(=O)(=O)N(C)c1ccc(C(C)(C)C)cc1", + "CNS(=O)(=O)N1Cc2ccccc2CC1C(=O)N1CCCC1", + "NC(=O)C1(O)CCN(C(=O)c2scnc2C2CCCC2)CC1", + "Cc1nc(C)c(C(=O)N2C(C(=O)N(C)C)C[C@@H]3OCC[C@@H]32)s1", + "O=C(NS(=O)(=O)Cc1ccccn1)[C@H]1C[C@@H]1C1CCNCC1", + "Cc1c(NC(=O)C2CC23CCS(=O)(=O)CC3)n[nH]c1C1CC1", + "Cc1ccc(S(=O)(=O)NC(=O)NN2CC3CCCC3C2)cc1", + "CCOC(=O)c1sc(C)c(C(N)=O)c1NC1=NCCCCC1", + "NC(=O)c1c(NC(=O)CN2CCOCC2)sc2c1CCCC2", + "COc1ccc(OC)c2sc(NCCN3CCOCC3)nc12", + "CCOc1ccc(S(=O)(=O)N(C)Cc2cnn(C)c2C)cc1", + "CCOc1ccc(S(=O)(=O)N(C)Cc2cnn(CC)c2)cc1", + "CC(=O)Nc1ccc(S(=O)(=O)N2CC(N3CCCC3)C2)cc1", + "CC1Cc2nc(SCC(=O)NCC3CCCO3)n(C)c(=O)c2S1", + "CCc1cccnc1C(=O)NC(C)C(=O)N1CCS(=O)(=O)CC1", + "CSCC[C@H](NC(=O)Cn1nc2c(cc1=O)CCCC2)C(=O)O", + "CC(=O)Nc1ccc(S(=O)(=O)NNC(=O)C2CCCCC2)cc1", + "COC(=O)CN1CCC(N2c3ccccc3N(C)S2(=O)=O)CC1", + "CC1CN(C(=O)CN2c3ccccc3N(C)S2(=O)=O)CC(C)O1", + "CC1CCN(S(=O)(=O)c2ccc(-c3nnc(C(C)C)o3)o2)CC1", + "Cc1nn(C)c(C)c1S(=O)(=O)NCC1(O)CCCc2occc21", + "CC1(C(=O)O)CCN(C(=O)C2CCC3(CC2)NC(=O)NC3=O)C1", + "O=C(NCCO)c1cc(C(=O)NCCO)cc(C(=O)NCCO)c1", + "O=C(c1csnn1)N(CCC1CC2CCC1C2)C1CC1", + "CCc1cc(N2CCC(c3ncc[nH]3)CC2)nc(C)n1", + "CN1CCN(c2nc(N(C)C)c3ccccc3n2)CC1", + "CCCC(C)CC(=O)NCc1ccc(-c2nn[nH]n2)cc1", + "Cc1cccnc1OC1CCN(Cc2cn(C)nn2)CC1", + "CN(C)CC(=O)N1CCN(c2cccc3[nH]cnc23)CC1", + "OCc1cccc(-c2cn(CCN3CCCCC3)nn2)n1", + "Cc1nn(C)c(C)c1C(=O)NCc1cccc(N(C)C)n1", + "CC(=O)N1CC[C@@H](C)[C@@H](N(C)c2ncnc3[nH]ccc23)C1", + "O=C(NCCN1CCNC1=O)N[C@@H]1CCCc2cccnc21", + "CCN1CC(C(=O)N2CCc3cnc(N)nc3C2)CCC1=O", + "Cc1cc(C)c(C(=O)NC[C@H]2CC[C@@H](c3n[nH]c(C)n3)O2)[nH]1", + "Cc1nc(NC(=O)N(C)Cc2cnc(C(C)C)nc2)oc1C", + "Cn1ncc2c(N3CC(C)(C)OC4(CCOC4)C3)ncnc21", + "Cc1nccc(N2CCN(C(=O)[C@H]3CCCC(=O)N3)CC2)n1", + "C[C@@H]1CNC[C@H]1c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1", + "CC(C)c1ccc(CNCCNC(=O)c2nonc2N)cc1", + "CCn1nnc(NC(=O)COc2cc(C)ccc2C(C)C)n1", + "CC(C)(C)OC(=O)N1CCN(c2ncnc3cc[nH]c23)CC1", + "CCC(C)c1ccc(OCC(=O)Nc2nnn(CC)n2)cc1", + "COc1cc(N2CCN(Cc3c(C)noc3C)CC2)ncn1", + "CCCCOc1ccc(C(=O)Nc2nnn(CCC)n2)cc1", + "Cc1cc(-c2ccncc2)nn1CCNC(=O)CN(C)S(C)(=O)=O", + "O[C@H]1CC[C@H]2CN(c3nnnn3CCc3cccs3)C[C@H]2C1", + "COC(C)c1nsc(NCc2ccnc(N3CCCC3)c2)n1", + "Cc1ccc(-c2nnc(SCCN3CCOCC3)n2N)cc1", + "COc1ccc(-c2nnc(SCCN3CCCC3)n2N)cc1", + "CSCCC(C(=O)Nc1n[nH]c(C2CCC2)n1)n1cccc1", + "Cc1nc(C)c(CN2CCN(c3ncncc3C)CC2)s1", + "Cc1cnc(N(C)C2CCCN(Cc3cncs3)C2)nc1", + "CN(Cc1nnc2n1CCNC2=O)c1ccnc(C(C)(C)C)n1", + "CCNc1nc(NCC)nc(N/N=C/c2ccc(OC)cc2)n1", + "C[C@H](O)CN1CCN(C(=O)Nc2ccc(-n3cnnn3)cc2)CC1", + "COc1nc(CNC(=O)Cn2cnc(C)c(C)c2=O)nc(N(C)C)n1", + "CC(C)c1cc(-c2nn3c(CN4CCCCC4)nnc3s2)n[nH]1", + "Cc1ccc(C2C(C)CCCN2CC(=O)O)cc1", + "COc1cc(CCO)ccc1NC(=O)C1CC1(C)C", + "CCc1ccc(C(=O)N(CCC(=O)O)C(C)C)cc1", + "CCOC(=O)CN1Cc2ccccc2OC(C)(C)C1", + "O=C(O)C1(NC(CO)Cc2ccccc2)CCCC1", + "CCO[C@H]1CCN[C@@H](c2ccc(C(=O)OC)cc2)C1", + "CCOC1CCNC(c2ccc(C(=O)OC)cc2)C1", + "CCCN1CCc2cc(OC)c(OC)cc2CC1=O", + "CCO[C@H]1CCN[C@H](c2ccc(C(=O)OC)cc2)C1", + "O=C(O)CCC1CCN(C(=O)CCc2cccs2)CC1", + "CC(C)(C)c1ccc(S(=O)(=O)NC(=O)C2CC=CCC2)s1", + "O=C(COCc1ccccc1)NCC1(O)CSCCSC1", + "CCc1oc(C(=O)O)cc1CN1CCC[C@H]2OCC[C@H]21", + "CCC1COCCN1CCOc1cccc(C(=O)O)c1", + "O=C(N[C@H]1CC=CC[C@H]1C(=O)O)[C@@H]1CC[C@H]2C[C@@H]1CO2", + "O=C(O)CCCCCCCNC(=O)c1ccccc1O", + "Cc1ccc(C)c(S(=O)(=O)N2CCCC2CCC(=O)O)c1", + "CS(=O)(=O)C1CCCN(C(=O)Cc2ccc(O)cc2)CC1", + "CC(C)c1ccc(S(=O)(=O)N[C@H]2CC[C@@H](C(=O)O)C2)cc1", + "COc1ccc(C(=O)NS(=O)(=O)C2CCCCC2)c(C)c1", + "CCCCOc1ccc(C(=O)NC2CCS(=O)(=O)C2)cc1", + "CC1CC(C)CN(S(=O)(=O)c2ccc3c(c2)OCCO3)C1", + "CCOC(=O)CCC(=O)N1CCSC(c2ccco2)CC1", + "CC1CCc2sc(C(=O)NS(=O)(=O)CC3CCCO3)cc2C1", + "CCc1ccccc1S(=O)(=O)NC(CC1CCOC1)C(=O)O", + "COc1cccc(S(=O)(=O)N2CCC(CCC(=O)O)CC2)c1", + "Cc1cccc(C(NS(=O)(=O)CC2CCCCO2)C(=O)O)c1", + "COc1ccc(OCC(=O)N(C)C2(C)CCS(=O)(=O)C2)cc1", + "CC(=O)N[C@H]1[C@@H](OCc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1O", + "COc1cc(C(=O)NC(C(=O)O)C(C)C)cc(OC)c1OC", + "COc1ccc(OC)c(S(=O)(=O)NC2(CC(=O)O)CCCC2)c1", + "CN(CC1CCOCC1)S(=O)(=O)c1ccc(OCC(=O)O)cc1", + "COc1ccc(S(=O)(=O)N2CCCC(S(C)(=O)=O)CC2)cc1C(=O)O", + "CC(C)(C)C(=O)N1C2CCC1CC(n1cc(Br)cn1)C2", + "COc1ccc(Br)cc1CNC1CCCCC1C", + "CCOc1c(CNCC2CCCO2)cc(Br)cc1OC", + "COc1cc(Cl)ccc1CNC(=O)NCC1CCCN1C", + "CC(C)(C)CC(=O)N1CCC(Oc2ncc(Cl)cn2)CC1", + "CCN1CCN(C(=O)NCCS(=O)(=O)c2ccc(Cl)cc2)CC1", + "CN(c1ncc(Cl)cn1)C1CCN(C(=O)N2CCOCC2)CC1", + "CCc1cccc(C)c1N(C(=O)CCl)[C@@H](C)COC", + "CCc1cccc(C)c1N(C(=O)CCl)C(C)COC", + "CN(CC1CCCC1)S(=O)(=O)c1cc(Cl)ccc1CS(C)(=O)=O", + "CC(C)(C)C1CCN(c2ncc(S(N)(=O)=O)cc2C(F)(F)F)CC1", + "O=S(=O)(NCCN1CCN(c2ccc(F)cc2)CC1)C1CC1", + "CC(=O)N(C[C@@H](O)CN)c1ccc(N2CCOCC2)c(F)c1", + "CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F", + "NC1CCC(N[C@@H]2C[C@H]2c2ccccc2)CC1", + "c1ccc(CN2CCCCC23CCNC3)cc1", + "c1ccc(CN2CCC3(CCNC3)CC2)cc1", + "C[C@H](N[C@H]1CN2CCC1CC2)c1ccccc1", + "Cc1cccc(C)c1NC(=O)C1CCCCN1C", + "CCN(CC)C(=O)[C@]1(c2ccccc2)C[C@@H]1CN", + "O=C1C=CC[C@@H]2[C@H]3CCCN4CCC[C@@H](CN12)[C@@H]34", + "CCN(CC)C(=O)[C@@]1(c2ccccc2)C[C@H]1CN", + "COc1cc(C(=O)N(C)C2CCNCC2)ccc1C", + "CCOc1ccc(C(=O)N(C)C2CCNCC2)cc1", + "CN(CC1CCCC1)C(=O)Cc1cc(C2CC2)no1", + "O=C(NCc1ccccc1)NC1CCCCC1CO", + "CC1CCN(C(=O)COc2cccc(CN)c2)CC1", + "Cc1cc(C(=O)N(C)CC2CCCCC2)cc(=O)[nH]1", + "Cc1ccc(CC(=O)N(C)CC2(O)CCCC2)cn1", + "CCOC(=O)c1ccc(NC2CCCCC2)c(N)c1", + "O=C1C=CC[C@@H]2[C@H]3CCC[N@+]4([O-])CCC[C@@H](CN12)[C@@H]34", + "CC(C)(C)OC(=O)N1C[C@@H](N)[C@H](c2ccccc2)C1", + "CC(C)(C)OC(=O)NC1CNCC1c1ccccc1", + "CC(C)(C)OC(=O)N1CCNC[C@@H]1c1ccccc1", + "CC(C)(C)OC(=O)N1CCN[C@H](c2ccccc2)C1", + "CC1(C)C[C@H](N)CN(C(=O)OCc2ccccc2)C1", + "CC(C)(C)OC(=O)NCC1CNc2ccccc2C1", + "CC(C)(C)OC(=O)N1CCN[C@@H](c2ccccc2)C1", + "CC(C)(C)OC(=O)N1CCNCC1c1ccccc1", + "CC(C)Oc1cccc(C(=O)NC2(C)CCOCC2)n1", + "CNCCC(=O)N1CCc2cc(OC)c(OC)cc2C1", + "COc1cc(C)c(C(C)NC(=O)N2CCC2)cc1OC", + "Cc1coc(C)c1C(=O)NCC(=O)NC1CCCCC1", + "COCC1(c2noc([C@H]3C[C@@H]3C3CC3)n2)CCOCC1", + "Cc1nc(C(C)C)oc1C(=O)NC1CCOC1C1CC1", + "CC(C)Oc1cncc(C(=O)NC2(C)CCCOC2)c1", + "CCNCc1ccccc1NC(=O)[C@H]1OCCO[C@H]1C", + "CCC(N)(CC)C(=O)NC(CC(=O)O)c1ccccc1", + "CC(C)C[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O", + "CCOC(=O)NCCCC(=O)NCCc1ccccc1", + "CCN(CC)CC(=O)Nc1c(C)cccc1C(=O)OC", + "CCC(C)[C@H](NC(=O)NCc1ccccc1)C(=O)OC", + "CC(C)(C)OC(=O)N1CCCC(c2cccc(=O)[nH]2)C1", + "CC(C(=O)N(C)C1CCCCC1)S(=O)(=O)c1ccccn1", + "O=S(=O)(c1ccc(NC2CCCC2)cc1)N1CCOCC1", + "CC(c1ccc(S(C)(=O)=O)cc1)N(C)C(=O)NC1CCC1", + "CC1CCN(C(=O)c2ccccc2N(C)S(C)(=O)=O)CC1", + "CCc1cccnc1C(=O)N1CCCC(S(C)(=O)=O)CC1", + "O=C(Cn1cccc1)N1CC(S(=O)(=O)C2CCCCC2)C1", + "CCC(=O)N1CCCc2cc(NS(=O)(=O)C(C)C)ccc21", + "CN(Cc1ccccc1)C(=O)C1CCN(S(C)(=O)=O)CC1", + "O=S(=O)(C1CC1)N1CCN(CCOc2ccccc2)CC1", + "CCCCNCC(=O)Nc1sc2c(c1C(=O)O)CCCC2", + "Cc1cnccc1OCC1CCN(S(=O)(=O)C2CC2)CC1", + "CN(c1ccc(C(=O)N2CCCCCC2)cc1)S(C)(=O)=O", + "Cc1cc(C)cc(NC(=O)C2CCN(S(C)(=O)=O)CC2)c1", + "Cc1cccc(OCC2CCCN(S(=O)(=O)C3CC3)C2)n1", + "Cc1cc(C)c(S(=O)(=O)N(C)CC(=O)NC2CC2)c(C)c1", + "CCCNS(=O)(=O)c1cc2c(cc1C)CCN2C(=O)CC", + "CCN(CC)CC(=O)Nc1sc2c(c1C(=O)OC)CCC2", + "CCC1(NC(=O)Cn2c(C)cc(O)cc2=O)CCOCC1", + "CCOCC(=O)N1C[C@H](OC)C[C@H]1COc1cccnc1", + "COc1cc(C(=O)NC2CCCNC2)cc(OC)c1OC", + "Cc1cc(C)cc(C(=O)NOCCCCCC(=O)NO)c1", + "COC(=O)C(Cc1cccc(N)c1)NC(=O)OC(C)(C)C", + "NS(=O)(=O)c1ccccc1CNC(=O)C(O)C1CCCCC1", + "CCNS(=O)(=O)C1CCN(C(C(=O)O)c2ccccc2C)C1", + "CCOc1cccc(S(=O)(=O)N2CCN(C(C)C)C(=O)C2)c1", + "CC(C)Cc1cc(C(=O)NC2(C)CCS(=O)(=O)C2)cc(=O)[nH]1", + "Cc1cc(C(=O)NC2CCCOCC2)cc(S(N)(=O)=O)c1C", + "CN(C)C(=O)c1cccc(S(=O)(=O)NC2CCCOCC2)c1", + "CC(O)c1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1", + "CN(CC1Cc2ccccc2CO1)C(=O)CN(C)S(C)(=O)=O", + "CC(C)CS(=O)(=O)Nc1ccc2c(c1)NC(=O)C(C)(C)CO2", + "COc1ccc(S(=O)(=O)N(C)CC(=O)NC2CCCC2)cc1", + "CCCS(=O)(=O)N1CCc2ccc(NC(=O)OCC)cc2C1", + "COc1cccc(S(=O)(=O)NCC(=O)N2CCCCCC2)c1", + "COc1ccc(C)cc1S(=O)(=O)N(C)CC(=O)N1CCCC1", + "COc1ccc(CNC(=O)C2CCN(S(C)(=O)=O)CC2)cc1", + "CCOC(=O)C1CCc2nc(NC(=O)OC(C)(C)C)sc2C1", + "CC(C)S(=O)(=O)Nc1ccc2c(c1)OCC(C)(C)C(=O)N2C", + "COc1cccc(S(=O)(=O)NCC(=O)N2CCCCC2C)c1", + "COC(=O)[C@@H]1C[C@@H](O)CN1C(=O)C(c1cc(C)no1)C(C)C", + "COc1ccc(NC(=O)NCC2(O)CCOCC2)c(OC)c1", + "CC(NC(=O)C(N)CC(O)C(=O)O)C(O)C12CC1CC=CC2=O", + "CCOC(=O)c1cccc(S(=O)(=O)N2CCCC(NS(C)(=O)=O)C2)c1", + "Cc1ccc(S(=O)(=O)NC(CCC(=O)O)C(=O)O)c(C)c1N(C)S(C)(=O)=O", + "CCCCC(=O)N1CC(N2CCc3sccc3C2)C1", + "CN1CCN(c2ncccc2CNC(=O)C2CC2)CC1", + "C=CCNC(=O)CN1CCc2ccnc(N(C)C)c2C1", + "NC(=O)c1cc(N2CCC(C3CCCN3)CC2)ccn1", + "Cc1ccnc(N2CCC(C(=O)N3CCCC3)CC2)n1", + "Cc1cc(-c2nc(C3CCCCC3)no2)nn1C(C)C", + "Cc1cccc(N2CCC(NC(=O)NC3CC3)CC2)n1", + "O=C(Nc1ccnc(N2CCCCC2)c1)N1CCCC1", + "Nc1ccnc2c1CN(CC(=O)NCC1CCC1)CC2", + "CCOc1cccc(N2CCN(C(=O)NC3CC3)CC2)n1", + "Cc1nccc(N[C@@H]2COCC[C@@H]2NC(=O)C2CC2C)n1", + "CC1CN(c2ccc(CNC(=O)NC3CC3)cn2)CCO1", + "CC(C)c1cc(C(=O)N2CCN(C(=O)C3CC3)CC2)n[nH]1", + "O=C(C1CCN(c2cnccn2)CC1)N1CCC[C@@H]1CO", + "Cc1cc(C2CCCN(C(=O)C3CCC(=O)N3C)C2)n[nH]1", + "Cc1noc(C)c1C(C)(C)NC(=O)c1cnn(C(C)C)c1", + "CO[C@H]1CCN(C(=O)NC2CCN(c3ccccn3)C2)C1", + "CN1CCOC2CCN(C(=O)c3csc(NC4CC4)n3)CC21", + "CSc1nccc(N2CCOC(C(=O)N3CCCCC3)C2)n1", + "Cc1nc2n(c(=O)c1C)C(CC(=O)N1CCN(C)CC1)CS2", + "O=C(NC1CCC(CO)CC1)C1CC(=O)N(c2cn[nH]c2)C1", + "Cc1nc(N2CCOCC2)ccc1NC(=O)N1CC(CO)C1", + "Cc1cc(=O)[nH]c(N2CCCC(NC(=O)OCC3CC3)C2)n1", + "CNC1(CNC(=O)Nc2cccc(NC(=O)OC)c2)CCC1", + "COCC(=O)N1CCN(C(=O)c2cc3n(n2)CCCC3)CC1", + "CCc1cnc2c(c1NC(CC)CO)c(=O)n(C)c(=O)n2C", + "CC(=O)NCC(=O)N1CCCC(Cc2nc(C3CC3)no2)C1", + "CCc1cc(N2CCOC(C(=O)N3CCOCC3)C2)ncn1", + "COCCCS(=O)(=O)N1CCN(c2nccc(C)c2C#N)CC1", + "Cc1cc2c(cc1NC(=O)NC1CCCC1)N(C)S(=O)(=O)N2C", + "CC(=O)C(C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1CCC(C)C", + "Cc1nnc(-c2c(C)[nH]c(C)c2S(=O)(=O)N2CCCC(C)C2)o1", + "Cc1[nH]c2cc(=O)[nH]n2c(=O)c1CCC(=O)N[C@H](CO)C(C)C", + "COc1cncc(OC2CCCN(C(=O)N3CCOCC3)C2)n1", + "COC(=O)c1cncc(N2CCN(C(=O)OC(C)(C)C)CC2)n1", + "CCOC(=O)N1CCC(NC(=O)c2cc3n(n2)CCCO3)CC1", + "CC(NC(=O)C1CCN(C(=O)N(C)C)CC1)c1ncc(C(=O)O)s1", + "CN1CC2(CC3CCC(C2)N3S(=O)(=O)c2cn(C)cn2)OCC1=O", + "O=C(C1CCCN(c2nc(C3CC3)ns2)C1)N1CCSCC1", + "Cc1nc(C2CCCN(c3cc(C(C)C)ncn3)C2)n[nH]1", + "CCNc1nc(NCC)nc(Nc2cc(C)cc(C)c2)n1", + "CCNc1nc(NCC)nc(Nc2ccc(C)c(C)c2)n1", + "CC(C)c1nccc(N2CCCC(n3cc(CO)nn3)C2)n1", + "COc1cccc(-c2cn(CCN3CCN(C)CC3)nn2)n1", + "CCc1cnc(OC2CCN(Cc3ncnn3C)CC2)nc1", + "Cc1ccc(-n2nnnc2CNC(=O)NC(C)(C)C)cc1C", + "CCn1cnnc1C1CCN(C(=O)c2ccnn2CC)CC1", + "Cc1nnc2c(NC3CCN(C4CCOCC4)C3)nccn12", + "Cc1cc(NC2CCN(C3CCOCC3)C2)n2ncnc2n1", + "Cc1nnc(CN2CCC(COc3ncccn3)CC2)n1C", + "CC(=O)N(C)C1CCN(c2c(C)c(C)nc3ncnn23)CC1", + "Cc1cnc(OCC2CCCN(Cc3nncn3C)C2)nc1", + "Cc1oncc1CN1CCN(c2ccc(N(C)C)nn2)CC1", + "Cc1cc(N2CCC(C(=O)NC(C)(C)C)C2)n2ncnc2n1", + "CC(C)(C)c1ccc(N2CCN(Cc3ncon3)CC2)nn1", + "Cn1ncc2c(N3CCC(C(=O)NC(C)(C)C)C3)ncnc21", + "Cc1nnc2c(N3CCC(C(=O)NC(C)(C)C)C3)nccn12", + "CC(C)CNC(=O)c1nc(N2CCCC2)c2cnn(C)c2n1", + "CCC(CC)C(=O)NCCNc1ccc(-n2cccn2)nn1", + "CCNc1nccc(N2CCN(Cc3cnoc3C)CC2)n1", + "CCc1c(C)ncnc1N1CCN(c2nc(COC)ns2)CC1", + "CCN(CC)C(=O)c1nc(N2CCSCC2)c2cnn(C)c2n1", + "CCNc1cc(NCCNC(=O)c2sc(C)nc2C)nc(C)n1", + "Cc1nnc(N2CCN(c3ccc(C(C)(C)C)nn3)CC2)s1", + "C[C@@H]1CCCC2=CC(=O)[C@@H]3[C@@H](C3(C)C)[C@]21C", + "C=C(C)[C@@H]1CCC2=CC(=O)C[C@@H](C)[C@]2(C)C1", + "C/C1=C\\CC(C)(C)/C=C/C(=O)/C(C)=C/CC1", + "CC1=C2C[C@H]3CC[C@@H](C)[C@]2(CC1=O)C3(C)C", + "CC1CCC2C(C(=O)O)=CC3CC(C)(C)CC132", + "CC1=CC(=O)C(=C(C)C)CC2C1CCC2(C)O", + "CC(C)=C1C[C@@]2(C)C(=CC1=O)CC[C@@H](O)[C@@H]2C", + "CC1=C2CC3C(CCC3(C)O)C(C)(O)CC2OC1=O", + "C=C1C(=O)OC2CC(C)=C(C(C)CCCO)C(O)C12", + "C=C(C(=O)O)C1CCC(C)C2CCC(=O)OC2(C)C1", + "CC1(C)CC2C(C1)C(C)(O)C13CC1(COC3=O)C2O", + "C[C@@H]1CC[C@H]2[C@@H](C)C(=O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]32O4", + "C[C@@H]1CCC2[C@@H](C)C(=O)OC3O[C@@]4(C)CCC1[C@]32OO4", + "COc1ccc(CN(C)C2CCN(C)CC2)cc1Br", + "CCOc1ccc(Br)cc1CNCC1CCNCC1", + "CCOc1ccc(CNCCN2CCOCC2)cc1Br", + "CC1CCN(S(=O)(=O)N2CCN(c3ccc(Br)cn3)CC2)CC1", + "CC(C)CS(=O)(=O)N1CCC(COc2ccncc2Cl)CC1", + "CC(C)(C)NC(=O)N1C2CCC1CC(n1cc(Cl)cn1)C2", + "CN(c1ncc(Cl)cn1)C1CCN(CC2CCCO2)CC1", + "CN(c1ncc(Cl)cn1)C1CCN(C(=O)OC(C)(C)C)CC1", + "CCCSc1nc(Cl)c(N)c(N[C@@H]2C[C@H](O)[C@H]3OC(C)(C)O[C@H]32)n1", + "CNC(=O)[C@]12CCOC[C@H]1CN(C(=O)NC1CCC(F)(F)C1)C2", + "CC(C)(C)n1cc(NC(=O)C2CCCN(CC(F)(F)F)C2)cn1", + "CC(C1CCCCC1)N(C)C(=O)Nc1cn(C)nc1C(F)(F)F", + "CC1(C)CC(NS(=O)(=O)c2ccccc2F)CC(C)(C)N1", + "CCOC1CCCN(S(=O)(=O)c2cc(F)ccc2NCCO)C1", + "Cc1nc(N(C)CC2CN(C(=O)OC(C)(C)C)C2)[nH]c(=O)c1F", + "CN(C)c1cccc(C(=O)N(C)C2CCNCC2)c1", + "Cc1cc(C)c(NC(=O)CN2CCNCC2)c(C)c1", + "Cc1ccncc1CCNC(=O)C1CCC(N)CC1", + "CC(CCC1CCCCC1)NC(=O)c1cccnn1", + "CC(C)CC1CCCN1C(=O)CCc1ncccn1", + "CCC(NC(=O)Cc1cncnc1)C1CCCCC1", + "CCNC(=O)N(C)C1CCCN(c2ccccc2)C1", + "CC(C)c1ncncc1C(=O)NC1CCOC(C)(C)C1", + "CC(C(=O)NCc1cccc(O)c1)N1CCN(C)CC1", + "Cc1n[nH]c(C)c1C1COCCN1C(=O)C1CCCC1", + "COC1(CNC(=O)C2CCc3nccn3C2)CCCC1", + "CNCCCC(=O)NC(C)c1cccc(NC(C)=O)c1", + "CC(c1ccccn1)N(C)C(=O)NCC1CCOCC1", + "Cc1noc([C@@H]2[C@H](C(=O)N3CCCCCC3)C2(C)C)n1", + "CCN1CCN(C(=O)NCCc2ccc(O)cc2)CC1", + "Cc1nnccc1C(=O)NC1(CO)CCCCCCC1", + "Cc1cc(NC(=O)NC2CC(C)(C)OC2(C)C)ccn1", + "Cc1cc(C(C)C)nc(N2CCC(CC(=O)O)CC2)n1", + "CCN(CC)CCNC(=O)c1ccc(NC(C)=O)cc1", + "CC1CC(C)C(C(=O)Nc2cc(C3CCCOC3)[nH]n2)O1", + "COc1cc(NC(=O)N2CCC(O)CC(C)(C)C2)ccn1", + "CCOCC1CCCN(C(=O)c2nc(C)c(C)[nH]c2=O)C1", + "COC(C)C(=O)N1CCCCC1c1nnc(C2CCC2)o1", + "CNC(=O)[C@@H](NC(=O)c1ccc(C(C)C)[nH]c1=O)C(C)C", + "Cc1[nH]c(=O)[nH]c(=O)c1CC(=O)N1CC(C)CCCC1C", + "CC1C(=O)NCCN1C(=O)C1CCCN(C(=O)C2CC2)C1", + "COc1ccc(C(=O)NC(CCO)C2CCCCC2)nn1", + "COC(C)c1nc(CNC(=O)N2CCC3(CCO3)CC2)cs1", + "O=S(=O)(c1cccnc1N1CCC(CO)C1)N1CCCCC1", + "CC1(C)S[C@@H]2[C@H](N=CN3CCCCCC3)C(=O)N2[C@H]1C(=O)O", + "CCCCCC1CC(CC(C)C(=O)Nc2nncs2)C(=O)O1", + "O=S1(=O)CCC(CN2CCC(COc3ncccn3)CC2)C1", + "CN1CCN(C(=O)CN(Cc2ccccc2)S(C)(=O)=O)CC1", + "CS(=O)(=O)N1CCC(CNC(=O)NCc2ccccc2)CC1", + "COC(=O)C1CCn2c(nnc2C2(OC(C)C)CCOC2)C1", + "CC(C)(C)c1coc(CNC(=O)N2CCC[C@@H](C(=O)O)C2)n1", + "COCCNC(=O)NCC1CCN(C(=O)c2ccoc2)CC1", + "CCOC(=O)CCC(=O)Nc1cnn(CC2CCOCC2)c1", + "CCOC(=O)c1nn(C)c2c1CN(C(=O)OC(C)(C)C)CC2", + "O=C(NC1CCCCC1)c1cc(S(=O)(=O)N2CCOCC2)c[nH]1", + "CC1CN(C(=O)NCc2cccc(NS(C)(=O)=O)c2)CCCO1", + "Cn1cc(S(=O)(=O)N2CCCCC2C(=O)O)c(C2CCCC2)n1", + "CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC", + "CCN1CCC[C@H]1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC", + "CCOC(=O)c1csc(N2CCN(C(=O)OC(C)(C)C)CC2)n1", + "CC(=O)Nc1ccc(S(=O)(=O)NCCCN2CCOCC2)cc1", + "Cc1c(S(=O)(=O)N2CCOCC2)cc(C(=O)N2CCCC2)n1C", + "Cc1csc(NC(=O)N2CCCC3(CCCCC3)C2)n1", + "CC(CNC(=O)N1CCCC1)N1CCc2sccc2C1", + "CCN(CC)CCOc1nc(SC)nc2sc(C)c(C)c12", + "CCc1c(C(=O)NNC(=S)NC2CCCCC2)csc1C", + "O=C(NCC1CCN(C2CCSC2)CC1)Nc1cccs1", + "CCc1[nH]nc(NC(=O)c2cc(C(C)(C)C)nn2C)c1C", + "O=C1C(N2CCCC(Cn3ccnn3)C2)CCN1C1CC1", + "CNC(=O)CN1CCC(NC(=O)Nc2ccnc(C)c2)CC1", + "CCC(C(=O)N1CC(n2nc(C)nc2C)C1)N1CCCC1=O", + "CCOc1cc(N2CCC(N3CCCNC3=O)CC2)ncn1", + "O=C(NC1CCC(O)CC1)N1CCN(c2cnccn2)CC1", + "CN1CCC(N2CCC(NC(=O)c3cn(C)cn3)CC2)C1=O", + "CC(=O)NC1(C(=O)N2CCC(c3ncn[nH]3)C2)CCCCC1", + "COc1nc(OC)nc(N2CC(N3CC4CCCC4C3)C2)n1", + "CCCCCN1CCCn2c1nc1c2c(=O)n(C)c(=O)n1C", + "COc1cc(N2CCN(CC(=O)N3CCCC3)CC2)ncn1", + "CCC(=O)N1CCN(c2cc(N3CCOCC3)cnn2)CC1", + "O=C(CN1CCC(Nc2ccncn2)CC1)N1CCOCC1", + "CC(C)n1c(N2CCCCC2)nc2c1c(=O)n(C)c(=O)n2C", + "Cc1ccc(OC2CCN(C(=O)N3CCN(C)CC3)C2)nn1", + "CN(C)c1ccc(OC2CCN(C(=O)N3CCOCC3)C2)nn1", + "CCCCn1nnc(NCc2cc(OC)c(OC)c(OC)c2)n1", + "CCCCn1nnnc1NCc1ccc(OC)c(OC)c1OC", + "CSc1nc(NCCCn2ccnc2)cc(C(C)(C)C)n1", + "CC(C)c1ccc(CNCCCSc2nnnn2C)cc1", + "Cc1cn2nc(NCC3(N4CCSCC4)CCCC3)sc2n1", + "CN1CCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2CC(N)=O)CC1", + "CCc1nsc(N2CCN(C(=O)Nc3cn(C)nc3CC)CC2)n1", + "CCc1cc(N2CCN(CCn3nccn3)CC2)nc(SC)n1", + "C=CCc1ccccc1OCC(O)CNC(C)C", + "CCCCc1c(CC=C(C)C)[nH]c(O)c(C)c1=O", + "CCCN1CCC(c2cccc(S(C)(=O)=O)c2)CC1", + "CC(C)=CC1C(C(=O)NC2CC(C(=O)O)C2)C1(C)C", + "CC(NCC(O)C(C)C)c1ccc2c(c1)OCCO2", + "CC(C)(C)CC1CCCN1Cc1ccoc1C(=O)O", + "O=C(O)CC1CCN(C(=O)C2CCC=CCC2)CC1", + "CC1CCC(NC(=O)C2CC=CCC2C(=O)O)CC1", + "C=CCOc1ccccc1OCC(O)CNC(C)C", + "O=C(O)C1CC12CCN(C(=O)CCC1CCCO1)CC2", + "CC1C/C(=C\\CC(CC(N)=O)CC(=O)O)C(=O)C(C)C1", + "COc1cc(N)cc(OCCCC(=O)OC(C)(C)C)c1", + "COc1cc(OC)c(C2CCN(C)CC2O)c(OC)c1", + "CCCOc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1", + "Cc1ccc(C)c(S(=O)(=O)N2CC(S(=O)(=O)CC(C)C)C2)c1", + "C=C1C2=C(C(=O)N1OC)[C@H](O)[C@](C)(O)[C@H](CCCCC)O2", + "CC(C)NC(=O)C1CCCC(NC(=O)C2C(C)C2(F)F)C1", + "CC(NC(=O)C1CCCC1)C(=O)N1CCN(CC(F)(F)F)CC1", + "O=C1CCC[C@@H]2[C@H]3CCCN4CCC[C@H](CN12)[C@@H]34", + "CNCCN1CCC(OCc2ccccc2)CC1", + "O=C1CCC[C@@H]2[C@H]3CCCN4CCC[C@@H](CN12)[C@@H]34", + "Cc1cc(N)c(OC(C)C)cc1C1CCNCC1", + "O=C1CCC[C@H]2[C@@H]3CCCN4CCC[C@@H](CN12)[C@H]34", + "O=C1CCC[C@@H]2[C@H]3CCCN4CCC[C@@H](CN12)[C@H]34", + "CC(C)(C)CC(C)(C)NC(=O)c1ncoc1C1CC1", + "Cc1ccc(C(=O)NCC2(O)CCCCCC2)n1C", + "O=C1CCC[C@@H]2[C@H]3CCC[N+]4([O-])CCC[C@@H](CN12)[C@@H]34", + "O=C1CCC[C@@H]2[C@H]3CCC[N+]4([O-])CCC[C@H](CN12)[C@@H]34", + "CC(C)c1nc(CN2CCCC(CCC(=O)O)C2)cs1", + "CC(C)c1nc(CCNS(=O)(=O)CC2CC3(CC3)C2)cs1", + "COC1(C(=O)O)CCN(Cc2nc(C(C)(C)C)cs2)CC1", + "COC1(CNC(=O)CCc2c(C)noc2C)CCSCC1", + "COCC(OC)C(=O)N1CCC(CSc2nc(C)cs2)CC1", + "Cc1nc(C)c(C(=O)N2CCC(S(=O)(=O)CC(C)C)CC2)s1", + "CCc1ccc(S(=O)(=O)N2CCN(CC(O)C3CC3)CC2)s1", + "COC(=O)[C@@H]1C[C@@H](O)CN1C(=O)C1CCN(C2CC2)CC1", + "CC(C)C(C(=O)N1CC2COCC(C1)O2)N1CCCC1=O", + "CO[C@@H]1C[C@H](COc2cccnc2)N(S(=O)(=O)CC(C)C)C1", + "CCN(CC)CCNC(=O)c1cc(S(C)(=O)=O)ccc1OC", + "CCCCS(=O)(=O)NCC1CCN(C(=O)c2ccoc2)CC1", + "CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O", + "COC1(CNC(=O)c2cc(C)oc2C)CCN(S(C)(=O)=O)CC1", + "CN(C)c1ncccc1CNC(=O)N1CCCCCC1", + "CN(C)CCn1ccc(NC(=O)C2CC23CCCC3)n1", + "CC(CNC(=O)c1ncc2n1CCCC2)N1CCCC1", + "Cc1cc(CCNC(=O)[C@]23CCC[C@H]2NCC3)nn1C", + "CCc1nc(C)cc(NCC2CCN(C(C)=O)CC2)n1", + "CCn1ccnc1CNC(=O)N1CC(C)(C)[C@H]2COC[C@H]21", + "Cn1cc(N2CCC(N3CCC(O)C(C)(C)C3)C2=O)cn1", + "COC1CCCN(C2CCCN(c3cnn(C)c3)C2=O)C1", + "COCCn1ncc(C(=O)N2CC3CCCC3(N)C2)c1C", + "O=C1C(n2cc(CCCO)nn2)CCN1C1CCCCC1", + "CC(C)CCn1ccc(NC(=O)[C@]23CNC[C@H]2COC3)n1", + "O=C(NC1CCC(O)CC1)N1CCC(n2ccnc2)CC1", + "C[C@@H](Cn1cc(C2CC2)nn1)NC(=O)C1(C)CCCOC1", + "CC(C)(C)OC(=O)NC1CCCN(c2ncccc2N)C1", + "O=S(=O)(NC1CCNC12CCC2)c1ccnn1CC1CCC1", + "CC1CCCC(NC(=O)C[S+]([O-])c2n[nH]c(C3CC3)n2)C1C", + "CCCc1nnsc1C(=O)N1CCCN(C2CCOC2)CC1", + "CCCc1nnsc1C(=O)N1CCN(CC(O)C2CC2)CC1", + "COc1nn(C)cc1C(=O)N1CCCN(C2CCSC2)CC1", + "Cc1nc2c(c(N3CCC(N(C)S(C)(=O)=O)CC3)n1)CCC2", + "CCCCCn1c(SC(C)CC)nc2c1c(=O)[nH]c(=O)n2C", + "CON(C)C(=O)[C@H](CCSC)NC(=O)c1cnc2n1CCCC2", + "Cn1cnc(S(=O)(=O)N2CCCN(C(=O)C3CCCC3)CC2)c1", + "COc1nccnc1N(C)CC1CCN(S(=O)(=O)C2CC2)CC1", + "CN(C)S(=O)(=O)N1CCC(CNC(=O)Nc2ccccc2)CC1", + "C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CNS(N)(=O)=O)C3)[C@H](C)[C@H]12", + "CNc1ncc(C(=O)N2CCCC(N3CCCC3)CC2)s1", + "CCN1CCN(C2CCN(C(=O)Cc3cncs3)C2)CC1", + "CSc1nc(C)cc(N2CCC(C(=O)NC(C)(C)C)C2)n1", + "CCC(C)n1nc(NC(=O)Nc2c(C)nn(C)c2C)cc1C", + "Cc1nn(C)c(-n2ccnc2C)c1C(=O)N[C@@H](C)CN(C)C", + "CN1CCN(c2nccc(CNC(=O)N3CCCC3)n2)CC1", + "CC(=O)Nc1cnn(C2CCN(C(=O)N3CCN(C)CC3)C2)c1", + "C/C1=C\\CC[C@H](C)C(=O)C[C@@H](C(C)C)C(=O)C1", + "C=C(/C=C/C(CCC(=O)O)C(C)C)CCC(C)=O", + "CC(C)C(=O)C1(C(C)CC(=O)O)CCC(C)C(=O)C1", + "Cc1nn(CC(=O)NC(CC(C)C)C(=O)N(C)C)c(C)c1Cl", + "CCC1(CO)CCN(C(=O)NCc2cccn2C)CC1", + "Cc1nn(CC(C)C)c(C)c1CC(=O)N1CC(C)(O)C1", + "CCCC(C(=O)N1CCCCC1c1ncon1)C(C)C", + "CC(NC(CCO)C1CCCCC1)c1ccc(=O)[nH]n1", + "CC(C)n1cc(CN2CCCC(CCC(=O)O)C2)cn1", + "CCC1CN(C(=O)CC(C)c2c(C)n[nH]c2C)CC1O", + "CC[C@@H](C)[C@@H](CO)NC(=O)c1n[nH]c2c1CCCCC2", + "CCC(CNS(=O)(=O)N1CCN(C)CC1)c1ccccc1", + "Cc1cc(C)c(N2CCN(S(=O)(=O)N(C)C)CC2)c(C)c1", + "CCO[C@@H]1CN(C(=O)c2coc(C(C)(C)C)n2)C[C@H]1CN", + "Cc1nn(C)cc1S(=O)(=O)NC(=O)CC1CCC(C)(C)CC1", + "O=S(=O)(CCC1CCCOC1)N1CCCC(c2ccn[nH]2)C1", + "CC(C)c1ocnc1CN1CCCC(NS(=O)(=O)C2CC2)C1", + "CC(C)(C)c1ccc(=O)n(CC2CCN(S(C)(=O)=O)CC2)n1", + "O=S(=O)(Nc1cnn(CC2CCOCC2)c1)C1CCCCC1", + "CN(CC1CCCCC1)C(=O)c1nnc(C(C)(C)S(C)(=O)=O)o1", + "COCCCN(C)C(=O)Nc1ccc(S(=O)(=O)N(C)C)c(C)c1", + "O=C(NC1CC1)C(=O)N1CCN(S(=O)(=O)CC2CCCCO2)CC1", + "COc1nccc(C(=O)NCC(C)(C)N2CCN(C)CC2)n1", + "CCNC(=O)N1CCC(NC(=O)c2cc(C(C)C)nn2C)C1", + "CCc1nn(C)cc1NC(=O)C1CCN(C(=O)N(C)C)CC1", + "CCN(CCN(C)C)C(=O)CNCc1cc(C(N)=O)ccn1", + "COCCCNC(=O)N1CCC(Nc2nccnc2OC)CC1", + "CN(C)c1nccnc1OC1CCCN(C(=O)CN(C)S(C)(=O)=O)C1", + "COCCc1ccc(OCC(O)CNC(C)C)cc1", + "CCC(NC(=O)CC1C=CS(=O)(=O)C1)C1CCCCC1", + "CC(C)(C)c1ccc(CNCC2(O)CCS(=O)(=O)CC2)s1", + "COC1(C(=O)NC2CCC(C(=O)O)CC2)CCCCC1", + "COC(=O)C1(NC(=O)C2C(C)(C)C2(C)C)CCOCC1", + "O=C(CC1CCCCCC1)N1CCC(O)(C(=O)O)CC1", + "CC(C(=O)CCCCC(O)C(C)O)C(=O)N1C=CCC1", + "CCN(CC)CCn1ncc(N2CCN(C)CC2)c(Cl)c1=O", + "CC(C)(C)OC(=O)N1CCC(N2CCCCC2)C(F)(F)C1", + "C1CCN2C[C@@H]3C[C@@H](CN4CCCC[C@@H]34)[C@H]2C1", + "C1CCN2CC3C[C@@H](CN4CCCC[C@@H]34)[C@H]2C1", + "CCc1ccc(S(=O)(=O)NCC2CCN(C(C)C)CC2)s1", + "CC(C)C(C(=O)NC1CCC(O)CC1)N1CCCC1=O", + "O=C1CCCCCN1CC(=O)N1CCCCC1CCO", + "CCC1CCC(N(C(=O)C[C@H](N)C(=O)O)C2CC2)CC1", + "CC(NCCC(C)(C)O)c1ccc(S(=O)(=O)N(C)C)cc1", + "CON1CCC(C(=O)N2CCOC(C3CCCO3)C2)CC1", + "CC(C)(C)C(=O)NCC(=O)N1CCC(CCC(=O)O)CC1", + "CC1OC(C)C(C(=O)N2CCCN(CC(=O)O)CC2)C1C", + "COC1CN(C(=O)CSCC(=O)N2CCOCC2)CCC1C", + "CC(=O)N1CCCC(C(=O)N2CCC(C)(C)S(=O)(=O)CC2)C1", + "COC1(CNC(=O)C2CC=CCC2)CCN(S(C)(=O)=O)CC1", + "CNC(=O)CS(=O)(=O)C1CCN(C(=O)CC2CCCC2)CC1", + "CC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H]1O[C@@H]1C(=O)O", + "CC(NC1CCOC2(CCC2)C1)C(C)(C)n1cncn1", + "CCC(CC)(CNC(=O)C1(Cc2cn[nH]n2)CCC1)OC", + "CC(C)N1C(=O)C2(CCCNC2)N=C1NC(=O)OC(C)(C)C", + "COCCn1cc(S(=O)(=O)N2CC(N3CCCC3)CC2C)cn1", + "CCn1cc(S(=O)(=O)N2CCCN(C(=O)C(C)C)CC2)nc1C", + "Cc1nn(C)c(C)c1S(=O)(=O)NC1CCN(C2CCOCC2)C1", + "CCN(CC)S(=O)(=O)c1ccc(N2CCN(CCO)CC2)nc1", + "CCCOc1cc(N2CCN(S(=O)(=O)CCC)CC2)nc(C)n1", + "NC(=O)C1CN(C(=O)NCCC(=O)N2CCCCCC2)CCO1", + "CC(C)CC(C)OC(=O)N1CCOC(Cn2cc(CO)nn2)C1", + "CC(C)c1nc(CN2CCN(CCN3CCNC3=O)CC2)no1", + "COCC(=O)N1CCN(C(=O)NCc2ncnn2C(C)(C)C)CC1", + "O=C(CC1CCCC1)N1CCC(N2CCNCC2)C1", + "CN(C)C(=O)N1CCC(C(=O)NC2CCCCC2)CC1", + "CCCC1CCCCC1CNC(=O)N1CC(=O)N(C)C1", + "CN1CCC(C(=O)NCCN2CCOCC2(C)C)CC1=O", + "CC(C)N1C(=O)CN(C(=O)CC2(C)CCS(=O)(=O)N2)CC1(C)C", + "CC(C)C[C@H](NC(=O)[C@H]1O[C@@H]1C(=O)O)C(=O)NCCCCN=C(N)N", + "CCN1CCN(C(=O)CC2CCN(c3nnnn3C)CC2)CC1", + "NC(N)=NCCC[C@H](N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O", + "COCO[C@H]([C@@H](C)C(=O)O)[C@@H]1CCCN1C(=O)OC(C)(C)C", + "CN(CC1(O)CCCC1)C(=O)NC1CCCCCC1", + "CC(C)(C)OC(=O)N1CCC2(CCC(N)CC2)CC1", + "CC(C)(C)OC(=O)N1CCCC2(CCCC(N)C2)C1", + "CC(C)(C)OC(=O)NC1CCN(C2CCCC2)CC1", + "CC(C)(C)OC(=O)N1CCC2(CCCCC2N)CC1", + "CC(C)C1CN(C(=O)NCCC2(O)CCOCC2)CCO1", + "CS(=O)(=O)C1CCCN(C(=O)NCCC2CCOCC2)CC1", + "CN1CCN(C(=O)CCNC(=O)N2CCCC(CO)C2)CC1", + "CCC(CC)[C@H](NC(C)=O)[C@@H]1[C@H](O)[C@@H](C(=O)O)C[C@H]1N=C(N)N", + "CCC(C)Nc1nc(NC(C)(C)C)nc(N2CCOCC2)n1", + "C=CC(CO)C(CCO)CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O", + "CC(C)(C)N1CCC(NC(=O)NCC2CCCO2)CC1", + "CC(C)CC(=O)N1CCN(C(=O)CCCCCN)CC1", + "CC(C)C(=O)N1CCCN(S(=O)(=O)N2CCCCC2C)CC1", + "CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)NO)C(C)(C)C", + "CC(NCC1CCCCC1NS(C)(=O)=O)C1CCCC1", + "CCOC(=O)N1CCN(CC(O)COC(C)(C)CC)CC1", + "COCCNC(=O)NCC1CCN(C(=O)NC(C)(C)C)CC1", + "O=c1cc(Oc2c(Cl)cccc2Cl)c2ccccc2o1", + "O=C(Nc1ccc(F)cc1F)c1ncn(-c2ccc(F)c(F)c2)n1", + "O=C(O)c1cc(NCc2c(F)c(F)c(C(F)(F)F)c(F)c2F)ccc1O", + "O=C1c2ccccc2-n2c1nc1ccccc1c2=O", + "O=c1oc2cc(O)ccc2c2oc3cc(O)ccc3c12", + "O=C(Nc1nc(-c2ccc(Cl)cc2)cs1)c1cncc(Br)c1", + "O=C(O)c1cc(-c2ccccn2)nc2ccc(Br)cc12", + "Brc1ccc(-c2cn3c(n2)sc2ccccc23)cc1", + "Clc1ccc(OCc2nn3c(-c4ccncc4)nnc3s2)c(Cl)c1", + "Fc1ccc2[nH]cc(-c3nnnn3-c3ccc(Cl)cc3)c2c1", + "O=C(O)Cc1sc2nc3sccc3n2c1-c1ccc(Cl)cc1", + "O=C(Nc1ccc(Cl)cn1)c1cc(=O)c2ccccc2o1", + "N#Cc1ccc(Cl)c(C(=O)Nc2cnn(-c3ncccn3)c2)c1", + "O=C(Nc1cc(F)c(F)cc1C(=O)O)c1ccc(-n2ccnc2)nn1", + "FC(F)(F)c1nc2ccc(-c3nc4ccccc4[nH]3)cc2[nH]1", + "O=C(Nc1ccc(F)c(C(F)(F)F)c1)Nc1nnc(-c2ccncc2)s1", + "O=Nc1c(-c2c(O)[nH]c3cc(Br)ccc23)[nH]c2ccccc12", + "O=C(Nc1nnc(S(=O)(=O)Cc2ccccc2F)s1)c1ccc(Cl)cc1Cl", + "O=C(Nc1cnc2ccccc2c1)c1ccc(Cl)c(Cl)c1", + "O=C(Cn1cnc2ccccc2c1=O)c1ccc(Cl)c(Cl)c1", + "COc1ccc2c(=O)cc(-c3ccc(Cl)cc3Cl)oc2c1", + "FC(F)(F)Oc1ccc(Nc2ccc3cccc(Cl)c3n2)cc1", + "O=C(c1nc(Cc2ccc(Cl)cc2)n2ccccc12)C(F)(F)F", + "O=C(O)c1cc(Nc2ccc(F)cc2)c2cccc(Cl)c2n1", + "Cc1ccc2c(c1)sc1nc(=O)n(-c3ccc(Cl)cc3)c(=O)n12", + "COc1ccc2c(c1)sc1nc(=O)n(-c3cccc(Cl)c3)c(=O)n12", + "O=C1NC(=O)C(c2ccccc2[N+](=O)[O-])=C1Nc1ccc(O)c(Cl)c1", + "O=C(Nc1nc(-c2ccccc2)co1)c1ccc(F)cc1F", + "Fc1ccccc1Nc1nc2nonc2nc1Nc1ccccc1F", + "Fc1cc(F)cc(Nc2ccnc(Nc3cc(F)cc(F)c3)n2)c1", + "FC(F)(F)c1nc(SCc2nc3ccccc3nc2CSc2n[nH]c(C(F)(F)F)n2)n[nH]1", + "Fc1ccc(-c2ccc3c(c2)[nH]c2ccncc23)cn1", + "O=Nc1c(-c2c(O)[nH]c3ccc(F)cc23)[nH]c2ccccc12", + "Cc1sc2nc(-c3nccs3)[nH]c(=O)c2c1-c1ccc(F)cc1", + "Fc1ccccc1-c1oncc1-c1nnnn1-c1ccccc1", + "O=Nc1c(-c2c(O)[nH]c3ccc(I)cc23)[nH]c2ccccc12", + "Oc1cc2nc3ccccc3nc2c2ccccc12", + "O=C1C(c2[nH]c3ccc(S(=O)(=O)O)cc3c2O)=Nc2ccc(S(=O)(=O)O)cc21", + "O=C(Nc1nc2c(ccc3ccccc32)s1)c1cccs1", + "O=C(CSc1nnc(-c2ccccc2Cl)o1)Nc1ccc(Br)cc1", + "O=C(CSc1n[nH]c(-c2ccccc2Cl)n1)c1ccc(Br)cc1", + "Fc1c(Br)cccc1Nc1ncnc2cc3c(cc12)OCCO3", + "O=C1Cc2c([nH]c3ccc(Br)cc23)-c2ccccc2N1", + "O=C(Nc1cccc2ncccc12)c1ccccc1Br", + "O=c1c(Br)cc(-c2ccccn2)cn1-c1ccccc1", + "O=c1nc(-c2ccccc2)cc(-c2ccc(Br)cc2)[nH]1", + "O=C(Nc1ccc(Br)cn1)c1ccc2ccccc2c1", + "Brc1cccc(-c2cc(-c3ccc4c(c3)OCO4)[nH]n2)c1", + "NC(=O)c1cc(Oc2ccc(Br)cc2)nc2ccccc12", + "Cn1cnc2ccc(-c3noc(-c4ccc(Br)cc4)n3)cc21", + "O=C(Nc1n[nH]c2cc(Br)ccc12)c1cc(-c2cccnc2)n[nH]1", + "O=C(c1cc(Cl)sc1Cl)N1CCN(c2nc3c(F)cc(F)cc3s2)CC1", + "O=C(Nc1nc(=O)n(Cc2ccc(Cl)cc2)s1)c1ccc(Cl)cc1", + "O=C(COc1ccccc1)Nc1nnc(-c2cc(Cl)ccc2Cl)o1", + "O=C(NNC(=S)Nc1ccc(Cl)cc1)c1sc2ccccc2c1Cl", + "Cc1ccc2[nH]cc(-c3nnnn3-c3ccc(Cl)c(Cl)c3)c2c1", + "Cn1c(=O)c(-c2ccc(Cl)cc2)c(Cl)c2ccccc21", + "CCOC(=O)c1cnn(-c2ccc(NC(=O)C(Cl)=C(Cl)Cl)cc2)c1C(F)(F)F", + "Cc1nc(C(=O)Nc2cc(F)cc(F)c2)nn1-c1cccc(Cl)c1", + "O=C(NCCc1ncc(C(F)(F)F)cc1Cl)c1ccccc1C(F)(F)F", + "Oc1ccc(-c2nccc(-c3ccc(Cl)cc3)n2)cc1", + "O=C(CSc1nc(=O)c2ccccc2[nH]1)c1ccc(Cl)cc1", + "O=c1[nH]c(Cc2cccc3c2OCO3)nc2cc(Cl)ccc12", + "Clc1cccc(-c2nnc(-c3ccc4c(c3)OCCO4)o2)c1", + "CC(=O)c1nn(-c2ccc(Cl)cc2)cc1C(=O)c1ccco1", + "O=C(Nc1ccc(Cl)c2ncsc12)c1ccc2c(c1)OCCO2", + "O=C(NN=Cc1cccc(Cl)c1)c1csc2ccccc12", + "O=C(Cn1c2ccccc2n2ncnc12)c1ccc(Cl)cc1", + "O=S1(=O)N=C(Nc2nnc(SCc3ccccc3Cl)s2)c2ccccc21", + "Cc1nnc(-c2cccs2)c2cn(-c3cccc(Cl)c3)nc12", + "CCc1nnc2ccc(-c3noc(-c4cc(F)ccc4F)n3)cn12", + "O=C(NCc1ccc(-c2ccsc2)o1)c1c(F)cccc1F", + "Cc1ccc(-c2nnc(-c3ccc(C(F)(F)F)cc3)o2)cc1", + "O=C(Cn1c(C(F)(F)F)nc2ccccc21)c1ccccc1", + "FC(F)(F)c1ccc(C2=N[C@@H]3c4ccccc4C[C@@H]3O2)nc1", + "Cc1ccc2oc(C(=O)Nc3ccc(C(F)(F)F)cc3)cc2n1", + "Cc1cc(C(F)(F)F)nc2sc(C(=O)c3ccccc3)c(N)c12", + "Cc1nc(C(=O)Nc2cccc3ncccc23)cc(C(F)(F)F)n1", + "Cc1ccc(-c2noc(-c3ccccc3NC(=O)C(F)(F)F)n2)cn1", + "O=C(O)c1cccc(-c2csc(Nc3ccccc3F)n2)c1", + "O=C(CSc1ccc(-c2ccco2)nn1)c1ccc(F)cc1", + "CC(=O)c1nn(-c2ccc(F)cc2)cc1C(=O)c1cccs1", + "COc1cc(F)ccc1-c1ccnc2nc(-c3ccco3)nn12", + "Fc1ccc(CSc2nnc3c(n2)[nH]c2ccccc23)cc1", + "Nc1c(-c2nnnn2-c2ccc(F)cc2)cnc2ccccc12", + "O=C(CSc1nc2ccsc2c(=O)n1-c1ccc(F)cc1)Nc1ncn[nH]1", + "N#C/C(=C\\c1cccnc1)c1c[nH]c2ccccc12", + "N=c1cc2oc3cc(N)ccc3nc-2c2ccccc12", + "O=Nc1c(-c2c(O)[nH]c3ccccc23)[nH]c2ccccc12", + "O=C(N/N=C/c1coc2ccccc2c1=O)c1cccnc1", + "O=C(Nc1cc(-c2ccccn2)no1)c1ccc2c(c1)OCO2", + "N#Cc1ccc(-c2cccs2)nc1SCc1ccccn1", + "O=C(Nc1cccc(-c2nn[nH]n2)c1)c1cc2ccccc2o1", + "Cc1cc(-c2nn3c(-c4oc5ccccc5c4C)nnc3s2)no1", + "C1=Nn2c(nnc2-c2ccncc2)SC(c2ccccc2)=C1", + "O=c1c2cnn(-c3ccccc3)c2nnn1/N=C/c1cccnc1", + "O=C(O)c1cc(-c2ccccc2)nc2ccccc12", + "COc1cc2c3c(cc4ccccc4c3c1O)NC2=O", + "O=C(OCC#CCSc1nc2ccccc2s1)c1ccco1", + "O=C(Oc1cccc(NC(=O)c2cccs2)c1)c1ccco1", + "COc1ccc(Br)cc1C(=O)N/N=C/c1cc2c(cc1Cl)OCO2", + "COC(=O)c1cc2c(ncn2C)c(F)c1Nc1ccc(Br)cc1F", + "O=C(Nc1ccc(-c2ccn[nH]2)cc1)c1ccc(Br)cc1", + "O=c1ccc(-c2cccc(Br)c2)nn1Cc1cccnc1", + "O=c1[nH]c2ccc(Br)cc2cc1Cc1ccccc1", + "O=C(NCc1ccco1)c1cccc2c(Br)cccc12", + "O=C(NCc1ccc(-c2ccoc2)cc1)c1ccc(Br)o1", + "Nc1nc2cc(Cl)ccc2cc1Cc1ccc(Cl)cc1", + "O=C(CCN1C(=O)c2ccccc2S1(=O)=O)Nc1cc(Cl)ccc1Cl", + "CN1C(=S)CN=C(c2ccccc2Cl)c2cc(Cl)ccc21", + "O=C(Cn1nc(Cl)nc1Cl)N(c1ccccc1)c1ccccc1", + "O=C(NCc1ccc(F)c(Cl)c1)c1ccc(-n2cccn2)nc1", + "O=C(c1cc(F)ccc1Cl)N1CCc2nc3cc[nH]n3c(=O)c2C1", + "O=C(NNC1CC(=O)N(c2ccc(F)c(Cl)c2)C1=O)c1ccncc1", + "Nc1nc(=O)n(-c2cccc(-c3ccccc3)c2)cc1Cl", + "Clc1ccc2ncnc(NCc3ccc4c(c3)OCO4)c2c1", + "Nc1c(-c2ccc(Cl)cc2)cnn1-c1ccc(C(=O)O)cc1", + "O=C(NCc1cccnc1)c1c[nH]c2ccc(Cl)cc2c1=O", + "Cc1cccnc1NC(=O)c1c[nH]c2c(Cl)cccc2c1=O", + "O=C(NCc1cccnc1)c1cc(-c2ccccc2Cl)on1", + "O=C(c1ccsc1)N1CC(c2nc(-c3cccc(Cl)c3)no2)C1", + "O=C(NNC(=O)c1csc2ccccc12)Nc1cccc(Cl)c1", + "O=C(Nc1c2c(nn1-c1cccc(Cl)c1)CSC2)c1ccco1", + "O=C(c1ccsc1)N1CCc2nc3ccc(Cl)cn3c(=O)c2C1", + "Cc1ccn2c(=O)nc(SCC(=O)c3ccc(Cl)cc3)nc2c1", + "O=C(Cn1cnc(-c2cccs2)cc1=O)Nc1ccccc1Cl", + "Cc1sc(NC(=O)c2cccnc2Cl)nc1-c1ccccc1", + "O=C(NCc1ccccn1)c1sc(Cl)nc1-c1ccccc1", + "Cc1ccsc1C(=O)Nc1cnc(-c2ccc(Cl)cc2)nc1", + "Cc1ccc(-c2ncc(NC(=O)c3ccc(Cl)s3)cn2)cc1", + "Cc1ccc(C(=O)Nc2cnc(-c3cccc(Cl)c3)nc2)s1", + "O=C(Cc1ccccc1)Nc1nnc(-c2ccccc2Cl)s1", + "Cc1nc(Nc2ccc(Cl)cc2)sc1C(=O)c1ccncc1", + "Clc1ccccc1-n1ncc2c(NCc3ccco3)ncnc21", + "O=Cc1cn(Cc2ccc(Cl)cc2)c2ccccc12", + "O=C(NCc1ccc(-c2ccco2)o1)c1ccccc1Cl", + "CN(C(=O)c1sc2ccccc2c1Cl)c1ccccc1", + "Cn1c(=O)c(Sc2ccccc2)c(Cl)c2ccccc21", + "O=C(Cc1cc(-c2ccco2)on1)NCc1c(F)cccc1F", + "Cc1ncnc(C(=O)Nc2nc(-c3ccc(F)cc3F)cs2)c1C", + "O=C(NCc1cccc(C(F)(F)F)c1)c1c[nH]c2ncccc12", + "N#C/C(=C(/N)Sc1ccc(N)cc1)c1ccccc1C(F)(F)F", + "O=C(NCc1cccc(C(F)(F)F)c1)c1ccc2c(c1)OCO2", + "COc1ccc(-c2c(C)nn3c(C(F)(F)F)cc(C)nc23)c(F)c1F", + "O=C(Nc1ccc(SCc2ccccc2F)nn1)c1ccco1", + "CSc1ccccc1-c1nnc(NC(=O)c2ccc(F)cc2)o1", + "O=C(O)CSc1nnc(-c2ccc(F)cc2)n1-c1ccccc1", + "O=C(OC1CN(c2nc3ccc(F)cc3s2)C1)c1cccnc1", + "Fc1ccc(-c2nc3n(c2-c2ccncc2)CCS3)cc1", + "C[C@@]1(c2ncncc2F)NC(=O)c2cc(-c3cn[nH]c3)ccc21", + "Nc1nc(-c2ccco2)c2cnn(Cc3ccccc3F)c2n1", + "Cn1nnc2ccc(-c3noc(Cc4cccc(F)c4)n3)cc21", + "Cc1nnc2ccc(-c3noc(Cc4ccc(F)cc4)n3)cn12", + "O=C(N/N=C/c1cn[nH]c1-c1ccc(F)cc1)c1ccncc1", + "Cc1cc(Oc2cncnc2)cc(C(=O)Nc2ccc(F)cn2)n1", + "CCOC(=O)c1cc(-c2ccc(Oc3ccc(F)cc3)o2)on1", + "Oc1ccc2ccccc2c1N=Nc1ccccc1", + "O=C(Nc1ccccc1NC(=O)c1cccs1)c1cccs1", + "O=C(c1cccs1)N1N=C(c2cccs2)CC1c1ccco1", + "O=C(c1ccco1)N1N=C(c2cccs2)CC1c1cccs1", + "CCOc1ccc2cc(-c3csc(CC#N)n3)c(=O)oc2c1", + "Cc1ccc2c(N)c(C(=O)c3ccc4c(c3)OCO4)sc2n1", + "O=C(Nc1ccc(NC(=O)c2cccs2)cc1)c1ccco1", + "O=C(Nc1ccc2ncsc2c1)C1COc2ccccc2O1", + "COC(=O)c1ccc(C(=O)Nc2ccc3scnc3c2)cc1", + "O=C(NCc1ccoc1)c1cnc(-c2ccc3c(c2)OCO3)s1", + "NS(=O)(=O)c1ccc(NC2=CC(=O)c3ccccc3C2=O)cc1", + "O=c1c2[nH]c3ccccc3c2cnn1Cc1ccccn1", + "O=C(O)CSc1nnc2n(-c3ccccc3)c3ccccc3n12", + "Cc1nnc2sc(COc3ccc4ccccc4c3)nn2c1=O", + "O=C(Cn1cnc2c(sc3ncccc32)c1=O)NCc1ccco1", + "Cc1occc1-c1nnc2sc(C3COc4ccccc4O3)nn12", + "COC(=O)c1ccc(CSc2n[nH]c(=O)c3cc(-c4ccco4)nn23)o1", + "Cc1ccc(-c2nc(-c3cccc(-c4ccn[nH]4)c3)no2)s1", + "O=c1nc(SCc2nc3ccccc3[nH]2)[nH]c2ccccc12", + "c1ccc2c(CSc3ncnc4nc[nH]c34)cccc2c1", + "c1ccc(CNc2ncnc3scc(-c4cccs4)c23)nc1", + "c1ccc(CNc2nc(-c3ccc4nsnc4c3)cs2)cc1", + "Cc1nnc2ccc(C(=O)Nc3cccc4ncccc34)nn12", + "O=C(Cn1nnc2ccccc2c1=O)Nc1nc2ccccc2[nH]1", + "c1ccc2[nH]c(CSc3n[nH]c4nc5ccccc5n34)nc2c1", + "Cc1nc2ccc(-n3c(-c4nonc4N)nc4cnccc43)cc2[nH]1", + "Cc1ccc2oc(-c3ccccc3)cc(=O)c2c1", + "COc1ccccc1-c1coc2cc(O)ccc2c1=O", + "COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1", + "COc1cccc(-c2oc3ccccc3c(=O)c2O)c1", + "COc1ccc(-c2coc3cc(O)ccc3c2=O)cc1", + "COc1c(O)ccc2oc(-c3ccccc3)cc(=O)c12", + "COc1cc2oc(=O)cc(-c3ccccc3)c2cc1O", + "COc1c(C)c(O)cc2c1C(=O)c1ccccc1C2=O", + "COc1ccc(-c2cc(=O)c3ccc(O)cc3o2)cc1", + "COc1ccc2oc(-c3ccccc3)c(O)c(=O)c2c1", + "COc1cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1", + "COc1ccc(-c2coc3cc(O)ccc3c2=O)cc1O", + "COc1c(O)cc2oc(-c3ccccc3)cc(=O)c2c1O", + "COc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1", + "COc1cc2c(=O)c(-c3ccc(O)cc3)coc2cc1O", + "COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1", + "COc1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12", + "COc1cc(O)cc2occ(-c3ccc(O)cc3)c(=O)c12", + "COc1cc2oc(-c3ccccc3)cc(=O)c2c(O)c1O", + "O=C1/C(=C/c2ccc(O)c(O)c2)COc2cc(O)ccc21", + "COc1cc(-c2coc3cc(O)ccc3c2=O)ccc1O", + "COc1cc(O)c2c(=O)c(-c3ccc(O)cc3)coc2c1", + "COc1c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c2c1=O", + "COc1c(O)cc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c1O", + "Cc1c(O)cc2oc(-c3ccc(O)c(O)c3)c(O)c(=O)c2c1O", + "COc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2O)cc1O", + "COc1cc(O)cc2oc(-c3ccc(O)c(O)c3)c(O)c(=O)c12", + "COc1ccc(-c2coc3cc(O)ccc3c2=O)cc1S(=O)(=O)O", + "COc1cc2ncnc(Nc3cc(Br)c(O)c(Br)c3)c2cc1OC", + "Cc1cccc(Cl)c1N1Cc2cc(Br)ccc2OCC1=O", + "N[C@@H](CC(=O)Nc1ccc(Oc2cc(F)c(F)cc2Br)cc1)C(=O)O", + "O=C(NOCC(O)CO)c1cc(Br)c(F)c(F)c1Nc1ccc(I)cc1F", + "N#CCNC(=O)c1nn2c(c1Br)NC(c1ccccc1)CC2C(F)(F)F", + "Brc1ccc(NCc2cccc3ccccc23)nc1", + "CN1C(=O)Cc2cc(NC(=O)c3cccc(Br)c3)ccc21", + "Cc1ccc2nc(C)cc(NC(=O)c3ccc(Br)o3)c2c1", + "O=S(=O)(Cc1ccc(Br)cc1)Nc1cccc2cccnc12", + "Cc1cccc(NS(=O)(=O)c2ccc(Br)c3ccccc23)n1", + "O=C(NCC(c1ccsc1)c1ccco1)c1cncc(Br)c1", + "CCN(C(=O)c1ccco1)c1nc(-c2ccc(Br)cc2)cs1", + "O=C(NCCc1csc(-c2ccccc2)n1)c1ccc(Br)o1", + "CS(=O)(=O)c1ccc(Br)c(C(=O)Nc2ccc3c(c2)C(=O)NC3)c1", + "CCn1nc(C(=O)Nc2cccc3ccccc23)c(Cl)c1Cl", + "O=C(Nc1ccnc(NC(=O)C2CC2)c1)c1c(Cl)cccc1Cl", + "O=C(c1c(Cl)cccc1Cl)N1CCCc2ccccc21", + "CC1Cc2ccccc2N1C(=O)c1ccc(Cl)c(Cl)c1", + "Clc1ccc(C(Cn2ccnc2)OCc2ccsc2Cl)c(Cl)c1", + "O=C(NC1CCc2ncccc2C1)c1cc(F)c(Cl)cc1F", + "Cc1nc2sc(C)c(C)n2c(=O)c1NC(=O)c1c(F)cccc1Cl", + "COc1ccc(C(=O)Cn2c(Cl)nc3ccccc32)cc1", + "Cc1ccc2oc(C(=O)NCc3ccc(Cl)cc3)cc2n1", + "N#Cc1c(N2CCCC2)cc(-c2ccc(Cl)cc2)oc1=O", + "Cc1ccc2oc(C(=O)Nc3cccc(Cl)c3C)cc2n1", + "Cc1coc(-c2cc(NC(=O)c3ccc(Cl)s3)ccc2C)n1", + "O=C(c1ccccc1)N1CC(O)N(c2ccc(Cl)cc2)C1=S", + "O=C(CCSc1nc2ccccc2o1)Nc1ccccc1Cl", + "O=C(NCc1cc(-c2ccco2)cs1)Nc1ccccc1Cl", + "Cc1onc(-c2ccccc2Cl)c1C(=O)NCc1ccsc1", + "Cc1ccc(NC(=O)c2c(O)c3sccc3n(C)c2=O)c(Cl)c1", + "O=S(=O)(NCc1cncc(-c2ccco2)c1)c1ccccc1Cl", + "O=S(=O)(NCc1ccc(-c2ccoc2)nc1)c1ccccc1Cl", + "Cc1cnc(NC(=O)c2ccc(COc3ccccc3Cl)o2)s1", + "O=C(Nc1ccc(Cl)cc1)OCCSc1nc2ccccc2o1", + "Cc1cc2sc(NC(=O)Cc3ccccc3)nc2cc1Cl", + "COc1ccccc1-n1c(-c2ccc(Cl)cc2)c[nH]c1=S", + "Clc1ccc(OCCSc2ncnc3ccccc23)cc1", + "O=c1[nH]c(Cc2ccc(Cl)cc2)nc2sc3c(c12)CCC3", + "O=C(CCc1ccccc1)Nc1nc2ccc(Cl)cc2s1", + "Cn1c(SCC(=O)c2ccc(Cl)cc2)nc2ccccc21", + "Cc1cc(C)c2c(N)c(C(=O)c3cccc(Cl)c3)sc2n1", + "Cc1ccccc1C1=NCC(=S)Nc2ccc(Cl)cc21", + "Cc1nc(SCc2ccc(Cl)cc2)nc2ccccc12", + "NC(=S)c1cn(Cc2ccc(Cl)cc2)c2ccccc12", + "Nc1ccc(-c2cnc(N)c(-c3ccc(Cl)cc3)c2)cn1", + "Cn1cc(C(=O)Nc2ccncc2)c(-c2ccccc2Cl)n1", + "O=C(NCc1ccccc1)c1ncn(-c2ccc(Cl)cc2)n1", + "Cc1ccc(NC(=O)c2n[nH]nc2-c2ccccc2)cc1Cl", + "Cc1c(C(=O)Nc2ccccc2)cnn1-c1cccnc1Cl", + "Cc1nc2ccccn2c1C(=O)N/N=C/c1ccccc1Cl", + "COc1ccc(-c2nc(N)n(C(=O)c3ccccc3Cl)n2)cc1", + "Cn1nc(C(=O)NCc2cc(-c3ccc(Cl)cc3)on2)ccc1=O", + "COc1cnn(-c2cc(Oc3ccc(C)cc3)ncn2)c(=O)c1Cl", + "CCOc1ccc(-c2cc3c(SCC#N)nccn3n2)cc1Cl", + "Cn1c(SCC(=O)c2ccc(Cl)cc2)nnc1-c1cccnc1", + "Cn1nc(-c2cccs2)cc1C(=O)NCc1ccc(F)cc1F", + "Cc1c(C(=O)Nc2cccnc2)nnn1-c1ccc(OC(F)F)cc1", + "COC(=O)c1cnn(-c2cc(Nc3c(F)cccc3F)ncn2)c1C", + "CCc1nn(-c2cc(Nc3c(F)cccc3F)ncn2)c(N)c1C#N", + "O=C1NCCc2cc(OCc3cc(F)ccc3F)ccc21", + "O=C(NCCOC(=O)c1ccc(F)cc1)c1ccc(F)cc1", + "COc1cc(CNC(=O)c2cc(F)ccc2F)ccc1C(=O)O", + "O=C(NCCOc1ccc2c(c1)OCO2)c1c(F)cccc1F", + "FC(F)(F)c1ccc(C2=N[C@@H](Cc3ccccc3)CO2)nc1", + "O=C(Nc1ccccc1C(F)(F)F)C1CN(C(=O)c2cccs2)C1", + "O=C(O)c1ccc(C(=O)NC(CC(F)(F)F)c2ccccc2)nc1", + "O=C(c1ccc(OC(F)(F)F)cc1)N1CCOc2ncccc2C1", + "FC(F)(F)c1cccc(N2CC(n3cnc4ccccc43)C2)n1", + "Cc1nn(C)c2c1C(c1ccc(C(F)(F)F)cc1)C(C#N)=C(N)O2", + "Cc1cc(C)n2nc(C(=O)Nc3ccccc3C(F)(F)F)cc2n1", + "CCc1nc2c(NC(=O)c3ccc(C(F)(F)F)cc3)cccn2n1", + "Cc1coc(NC(=O)c2sc3nc4c(c(C(F)(F)F)c3c2N)CCC4)n1", + "O=c1c2c(nc3cc[nH]n13)CCN(S(=O)(=O)c1ccc(C(F)(F)F)cc1)C2", + "O=C(Nc1cccn2nc(C3CCC3)nc12)c1ccc(C(F)(F)F)s1", + "NC1(C(=O)Nc2ccc(Oc3ccc(C(F)(F)F)cn3)c(F)c2)CC1", + "C/C(=N\\NC(=O)c1cccc(F)c1)c1ccc2c(c1)OCO2", + "O=C(Cc1ccc(F)cc1)NN=Cc1ccc2c(c1)OCO2", + "O=C(Cc1cc(-c2ccc(F)cc2)on1)NCc1ccco1", + "Cc1ccc(-c2noc(CS(=O)(=O)c3ccc(F)cc3)n2)cc1", + "C[S+]([O-])c1cccc(NS(=O)(=O)c2ccc(F)c3ncccc23)c1", + "Cn1c(SCc2ccccc2F)nc2ccccc2c1=O", + "Cc1nc2ccc(NC(=O)Cc3ccc(F)cc3)cc2s1", + "Cn1cnc(-c2cccc(NC(=O)c3ccc(F)cc3)c2)n1", + "COc1ccc(F)cc1C(=O)Nc1cccc(-c2ncn[nH]2)c1", + "Oc1cccc(Nc2ncc(F)c(Nc3cccc(O)c3)n2)c1", + "O=C1C2C(C(=O)N1/N=C/c1ccc(I)o1)C1C=CC2C12CC2", + "O=c1c2c([nH]n1-c1ccccn1)CCc1ccccc1-2", + "CNC(=O)c1ccc(-n2cnc3ccccc3c2=O)cc1", + "Cc1onc(-c2ccccc2)c1C(=O)Nc1ccncc1", + "O=c1cc(-c2nc(-c3ccccc3)no2)cc(C2CC2)[nH]1", + "O=C(c1ccncc1)N1CC(Oc2nc3ccccc3s2)C1", + "Cc1ccc(-c2csc3nc(C)n(-n4cccc4)c(=O)c23)o1", + "Cc1cccc(NC(=S)NC(=O)c2cc3ccccc3o2)n1", + "COC(=O)CSc1cc(C)c(C#N)c2nc3ccccc3n12", + "O=C(c1cccs1)N1CC(c2nc(-c3ccccc3)no2)C1", + "O=C(Nc1nnc(Cc2ccccc2)s1)c1ccccc1O", + "O=C(Nc1ccccc1-c1cn2c(n1)SCC2)c1ccco1", + "COC(=O)Nc1nc2ccc(C(=O)c3ccccc3)cc2[nH]1", + "O=C(NCc1ccsc1)c1cc(-c2ccc3c(c2)OCO3)n[nH]1", + "Cc1ccc(S(=O)(=O)NC(=O)c2csc(-c3ccccn3)n2)cc1", + "Cc1cc(NC(=O)c2cc(-c3ccc4c(c3)OCCO4)on2)no1", + "CC(=O)Oc1c(C(=O)c2nnc(C)o2)c(=O)n(C)c2ccccc12", + "c1ccc(OCCSc2nnc3sc4ccccc4n23)cc1", + "CSc1cccc(C(=O)Nc2nc(-c3ccccn3)cs2)c1", + "CC1=Nn2c(nc3cc(-c4ccc(C)cc4)sc3c2=O)SC1", + "Cn1c(Sc2ccc3ccccc3n2)nc2c1c(=O)[nH]c(=O)n2C", + "COc1cc(OC)cc(-c2nn3c(-c4ccccn4)nnc3s2)c1", + "O=C(NCc1ccc2c(c1)OCO2)c1ccc(-n2cccn2)nn1", + "Cn1ccc2c(C(=O)Nc3cn[nH]c3-c3nccs3)cccc21", + "COc1ccc(Cc2nn3c(-c4cccnc4)nnc3s2)cc1", + "CCOc1ccc(-c2nn3c(-c4cccnc4)nnc3s2)cc1", + "Cc1cn2nc(C(=O)Nc3nc4c(C)cccc4s3)ccc2n1", + "COc1ccc(Cc2nnc3sc(-c4ccccn4)nn23)cc1", + "CCOc1ccccc1-c1nn2c(-c3ccncc3)nnc2s1", + "Cc1nc2ccccn2c1-c1n[nH]c(=S)n1-c1ccccc1", + "Cc1cc(N)n(-c2ncnc3scc(-c4ccccc4)c23)n1", + "c1ccc(Nc2nnc(Cn3cnc4ccccc43)s2)cc1", + "Nc1[nH]nc(Nc2ccccc2)c1-c1nc2ccccc2s1", + "Cc1csc(-c2c(N)nn3c(-c4ccccc4)ccnc23)n1", + "c1ccc(CCc2nn3c(-c4ccccn4)nnc3s2)cc1", + "O=C(Nc1ccnc2ccnn12)c1ccc(Cn2cncn2)cc1", + "O=C(Cn1ccc2ccccc21)Nc1cc(-n2cncn2)ncn1", + "Cc1cccnc1Nc1nc(-c2cccc(-n3cnnn3)c2)cs1", + "COc1ccc2[nH]c(C(=O)c3ccccc3)cc2c1", + "Oc1ccccc1C1=N[C@H]2c3ccccc3C[C@H]2O1", + "COc1cccc(-c2cc(=O)c3ccccc3o2)c1N", + "O=C(Cc1c[nH]c2ncccc12)NCc1cccc(Br)c1", + "C/C(=N\\n1c(C)cc(C)c(C#N)c1=O)c1ccc(Br)cc1", + "Cc1cc(Br)ccc1NC(=O)Nc1c[nH]c2ccccc12", + "COc1cc2ncnc(Nc3cccc(Br)c3)c2cc1OC", + "Cc1cc(OCc2nc(-c3cccnc3)no2)cc(C)c1Br", + "O=c1c(Br)c(NCCc2ccccn2)cnn1-c1ccccn1", + "Cc1noc(COc2ccccc2OCc2onc(C)c2Cl)c1Cl", + "Cc1nc2ccccc2n1C1CN(c2ncc(Cl)cc2Cl)C1", + "Clc1ccc(COc2cccc(CNc3ncn[nH]3)c2)c(Cl)c1", + "Clc1ccc(OCc2ccccc2Cl)c(CNc2ncn[nH]2)c1", + "Clc1cccc(Cl)c1COc1cccc(CNc2ncn[nH]2)c1", + "CN(C)c1ccc(NC(=O)c2cn3cc(Cl)cc(Cl)c3n2)cc1", + "FC(F)(F)c1cnc(Oc2ccc(N3CCOCC3)cc2)c(Cl)c1", + "CC(=O)N1Cc2ccc(NS(=O)(=O)c3cc(F)cc(Cl)c3)cc2C1", + "CCn1c(=O)c(NCc2ccc(F)cc2Cl)nc2ccncc21", + "N#Cc1cnc(N2CCC(COc3ccc(F)cn3)C2)c(Cl)c1", + "N[C@@H](CC(=O)O)Cn1nnc(-c2ccc(Oc3ncc(Cl)cc3F)cc2)n1", + "CCN1CC(c2nc(-c3sc4ccccc4c3Cl)no2)CC1=O", + "O=C(NC[C@@H](O)c1cccc(Cl)c1)c1cn[nH]c1-c1ccsc1", + "O=C(Cc1csc(Nc2cccc(Cl)c2)n1)NCc1ccco1", + "Cc1ccc(OCC(=O)Nc2c(Cl)ccc3nsnc23)cc1C", + "CCOC(=O)c1sc2ncnc(Nc3ccc(Cl)cc3)c2c1C", + "O=S(=O)(c1ccccc1Cl)N1CC(n2cnc3ccccc32)C1", + "CS(=O)(=O)n1nc(-c2ccc(Cl)cc2)nc1SCc1ccccc1", + "Cc1cc(Cl)ccc1OC(C)C(=O)Nc1nnc(-c2cccs2)s1", + "Cc1ccncc1NC(=O)CN1C(=O)COc2ccc(Cl)cc21", + "CCc1ccc(C(=O)N/N=C/c2cc3c(cc2Cl)OCO3)nc1", + "O=C(CCl)NCc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O", + "O=C(c1cc2ccccc2s1)N1CC(Cn2cc(Cl)cn2)C1", + "O=C(c1cccc(Cl)c1)N1CCN=C1SCc1cccnc1", + "Clc1ccc(-c2csc3ncnc(N4CCOCC4)c23)cc1", + "N#Cc1c(NC(=O)Nc2cccc(Cl)c2)sc2c1CCCC2", + "Clc1cccc(Nc2ncnc3sc4c(c23)CCCC4)c1", + "Nn1cc(-c2ccccc2)nc1SCc1ccccc1Cl", + "Clc1ccc2ncnc(N3C4CCC3c3cn[nH]c3C4)c2c1", + "CN(C)c1c(Cl)cccc1NC(=O)c1nnc2ccccc2n1", + "CCc1c(C(=O)Nc2cccnc2Cl)nnn1-c1ccccc1", + "CCn1ccc(C(=O)Nc2cnc(-c3cccc(Cl)c3)nc2)n1", + "Cn1cc(-c2nccnc2CNC(=O)c2ccccc2Cl)cn1", + "CCNC(=O)c1nnn(-c2cccc(Cl)c2)c1-c1cccnc1", + "Cc1c(C(=O)NCc2cccnc2)nnn1-c1cccc(Cl)c1", + "Cc1cccc(NC(=O)c2nnn(-c3ccc(Cl)cc3)n2)c1C", + "O=C(COc1ccc(Cl)cc1)NCc1nnnn1-c1ccccc1", + "O=C(Cn1cccn1)N1CCc2nc3ccc(Cl)cn3c(=O)c2C1", + "NC(=O)c1ccc(NC(=O)c2ccc(Cl)c(N3CCNC3=O)c2)cn1", + "Cn1c(=O)[nH]c(=O)c2cc(C(=O)NCCOc3ncccc3Cl)cnc21", + "C/C(=C/C(=O)c1ccc(Cl)cc1)Nc1cccc(O)c1", + "COc1cccc(NC(=O)/C=C/c2ccc(Cl)cc2)c1", + "O=C1NC(CCSc2ccc(Cl)cc2)Oc2ccccc21", + "COc1c(C(=O)NCc2ccc(C)o2)sc2ccc(Cl)cc12", + "Cc1cc(OC2CN(C(=O)c3c(F)cccc3F)C2)ccn1", + "O=C(c1c(F)cccc1F)N1CC(COc2cccnc2)C1", + "CC1(C)CC(=O)c2sc(NC(=O)c3c(F)cccc3F)nc2C1", + "CCc1nc(-c2cc(S(=O)(=O)Nc3ccc(F)cc3F)c(C)s2)cs1", + "CC1CN(C(=O)c2ccccc2OC(F)F)c2cccnc2O1", + "Fc1cnc(N2CCN(c3ncnc4ccc(F)cc34)CC2)nc1", + "O=C(NOC[C@H](O)CO)c1ccc(F)c(F)c1Nc1ccc(I)cc1F", + "O=C(c1ccc(C(F)(F)F)nc1)N1CCCC1c1cccnc1", + "Cc1nc(C(=O)N2c3ccccc3CC2C)cc(C(F)(F)F)n1", + "COc1nccc(C(=O)N2CCC(C(F)(F)F)c3ccccc32)n1", + "O=C(c1cc(C(F)(F)F)c[nH]c1=O)N(Cc1ccccn1)C1CC1", + "CC(C(=O)N1Cc2ccccc2C1)n1nc(C(F)(F)F)ccc1=O", + "Cc1cc(C(=O)Nc2ccccc2OC(F)(F)F)nc(C2CC2)n1", + "Cc1c(OCC(F)(F)F)ccnc1C[S@@+]([O-])c1nc2ccccc2[nH]1", + "Cc1c(OCC(F)(F)F)ccnc1C[S+]([O-])c1nc2ccccc2[nH]1", + "CCCNC(=O)CSc1nc(-c2ccco2)cc(C(F)(F)F)c1C#N", + "O=C(O)C1CCN(C(=O)c2cccc(-n3ccc(C(F)(F)F)n3)c2)C1", + "O=C(c1cc(C2CC2)on1)N1CC(Oc2ccnc(C(F)(F)F)c2)C1", + "C[C@@H](c1ncncc1F)[C@](O)(Cn1cncn1)c1ccc(F)cc1F", + "CC(c1ncncc1F)[C@](O)(Cn1cncn1)c1ccc(F)cc1F", + "Cc1cc(N2CC(Oc3ccnc(C(F)(F)F)c3)C2)n2nccc2n1", + "Cc1cnn(-c2cc(NCc3ccccc3OC(F)(F)F)ncn2)c1", + "Cc1nc(-n2cccc2)sc1C(=O)N1CCC(c2noc(C(F)(F)F)n2)C1", + "Cn1nc(-c2cccs2)cc1C(=O)NCCn1nc(C(F)(F)F)ccc1=O", + "CN(c1nc2c(C(F)(F)F)cccc2s1)C1CN(c2cnccn2)C1", + "FC(F)(F)c1nc(N2CCOCC2)ncc1-c1nnnn1-c1ccccc1", + "COc1ccc2c(C(=S)N(C)CC(=O)O)cccc2c1C(F)(F)F", + "CC1=CCN(C(=O)c2nnn(-c3ccc(F)cc3)c2C(F)(F)F)CC1", + "O=C(NOCCO)c1ccc2cncn2c1Nc1ccc(I)cc1F", + "Cc1ccc(F)cc1NC(=O)c1ccc2c(c1)ncn2C", + "Cc1ccccc1-n1c(CF)nc2ccc(N)cc2c1=O", + "O=C(c1ccnc(C2CC2)n1)N1CCOc2cccc(F)c21", + "CN(C(=O)CCc1nc(-c2cccs2)no1)c1ccccc1F", + "Cc1nc2scc(C)n2c(=O)c1NC(=O)Cc1ccc(F)cc1", + "C/C(=N\\NC(=O)Cn1nc2ccccc2n1)c1ccc(F)cc1", + "Cc1ccccc1-n1nnc(C(=O)Nc2ccc(F)cc2)c1N", + "Cn1cc(-c2ncccc2CNC(=O)c2cncc(F)c2)cn1", + "O=C(c1[nH]nc2c(=O)[nH]cnc12)N(Cc1ccccc1F)C1CC1", + "O=C(c1[nH]nc2nc[nH]c(=O)c12)N(Cc1ccccc1F)C1CC1", + "COc1ccccc1NC(=O)Cn1nnc(-c2ccccc2F)n1", + "COc1cccc(CNC(=O)c2nnn(-c3ccc(F)cc3)n2)c1", + "CC(NC(=O)Cc1nnc(-c2cnccn2)o1)c1ccc(F)cc1", + "Cc1nc2nc(SCC(=O)Nc3ccc(F)cc3)[nH]c(=O)c2nc1C", + "O=C(Nc1ccncc1F)C1CCCN1c1ncnc2sccc12", + "CN(C(=O)C1COc2ccccc2O1)c1ccc(F)cc1", + "O=C(NC(Cc1ccccc1)C(=O)O)c1ccc(F)cc1", + "COc1cc(NC(=O)c2cccc3c2OCCO3)ccc1F", + "COc1ccc(F)cc1C(=O)NCc1ccc(C(=O)O)cc1", + "CC(=O)c1cccc(NC(=O)CS(=O)(=O)c2ccc(F)cc2)c1", + "Cc1cc2ncc(-c3ccccc3)nc2cc1C", + "Cn1c(Cc2ccccc2)nc(=O)c2ccccc21", + "Cc1ccccc1NS(=O)(=O)c1cccc2ncccc12", + "Cc1ccc(-c2csc3ncnc(SCCC(=O)O)c23)cc1", + "Cc1cccc2sc(N3CC(OC(=O)c4ccsc4)C3)nc12", + "O=C(O)c1ccc(C(=O)N2CCCc3ccccc32)nc1", + "NC(=O)c1cccc(NC(=O)C2COc3ccccc32)c1", + "O=C(O)COc1nn(Cc2ccccc2)c2ccccc12", + "O=C(O)CC(NC(=O)c1ccc2cc[nH]c2c1)c1cccs1", + "Cn1cccc(C(=O)NCc2cc(-c3ccoc3)cs2)c1=O", + "COc1ccc2oc(-c3csc(NC(=O)C4CC4)n3)cc2c1", + "COc1ccc2cc(S(=O)(=O)Nc3ccccn3)ccc2c1", + "COc1ccc(S(=O)(=O)Nc2ccncc2)c2ccccc12", + "Cc1ccc(S(=O)(=O)Cc2nc3ccccc3[nH]c2=O)cc1", + "COc1cccc(C(=O)Nc2ccc3ncsc3c2)c1OC", + "COc1ccc(-c2cnc(C(=O)NCc3cccs3)o2)cc1", + "Cc1ccc(S(=O)(=O)Cc2nc(=O)c3ccccc3[nH]2)cc1", + "COc1ccc(-n2c(C)c([N+](=O)[O-])c3ccc(O)cc32)cc1", + "CC(C)c1ccc2oc3nc(N)c(C(=O)O)cc3c(=O)c2c1", + "O=C(NC(Cc1c[nH]c2ccccc12)C(=O)O)c1ccco1", + "COc1ccccc1C(=O)NN1C(=O)C2C3C=CC(O3)C2C1=O", + "Cc1oc(C(=O)O)cc1S(=O)(=O)N(C)c1cccc2cccnc12", + "CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2C(=O)O)cc1", + "Cc1ccc(C(=O)NCc2cncc(-c3cccs3)c2)s1", + "Cc1csc(SCC(=O)Nc2ccc3ccccc3c2)n1", + "O=C(c1ccsc1)N(Cc1ccsc1)Cc1ccccn1", + "Cc1ccc(C)c(-c2csc(NC(=O)c3cccs3)n2)c1", + "O=C(Cc1ccsc1)NCc1ccnc(-c2cccs2)c1", + "Cc1ccc(C(=O)NCc2cccnc2-c2ccsc2)s1", + "CSc1nc2ccc(NC(=O)c3ccccc3C)cc2s1", + "O=C(NCC1(c2ccsc2)CC1)c1nc2ccccc2s1", + "Cc1csc(C(=O)NCc2cccnc2-c2cccs2)c1", + "O=C(Cc1cccs1)NCc1cccnc1-c1ccsc1", + "O=C(c1ccc2ncsc2c1)N1CCC(c2ccsc2)C1", + "N#Cc1cccc(N2CCC=C(c3ccncc3)C2)n1", + "c1cncc([C@H]2C[C@@H]2Nc2ncnc3ccccc23)c1", + "COc1ccccc1C(=O)Nc1cn[nH]c1-c1ccccn1", + "Cc1[nH]n(-c2ccccn2)c(=O)c1C(=O)Nc1ccccc1", + "O=C1NC(=O)N2CCN(C(=O)c3ccnc4ccccc34)CC12", + "Cc1cn2nc(C(=O)Nc3ccc4c(c3)OCCO4)ccc2n1", + "CC(C(=O)Nc1ccon1)n1nc(-c2ccccc2)ccc1=O", + "O=C(CNC(=O)c1ccco1)N/N=C/c1c[nH]c2ccccc12", + "COCC(=O)Nc1ccccc1-c1nc(-c2cccnc2)no1", + "COCc1nc2ccccc2n1Cc1noc(-c2ccco2)n1", + "O=C(NCc1cnn2ccccc12)Nc1ccc2c(c1)OCO2", + "Cc1ccc(S(=O)(=O)NC(=O)c2cnn(-c3ccccc3)n2)cc1", + "O=S(=O)(c1cnn(-c2ccccc2)c1)N1CCOc2ccncc21", + "COc1cccc(-n2c(SCC(=O)O)nnc2-c2ccccn2)c1", + "CNC(=O)NC(=O)Cn1cnc2sc(-c3ccccc3)cc2c1=O", + "COC(=O)c1sccc1NC(=O)c1ncn(-c2ccc(C)cc2)n1", + "Cc1occc1-c1nnc2sc(CCc3ccccc3)nn12", + "O=C(Cc1cccnc1)NCc1nccnc1-c1ccsc1", + "N#Cc1c(SCC(N)=O)nc2c(c1-c1cccnc1)CCC2", + "O=C(c1ccc(-c2ccsc2)cc1)N1CC(n2nccn2)C1", + "Cn1nnnc1SC(C(=O)c1ccccc1)c1ccccc1", + "CC(C)n1cnc2ccc(-c3noc(-c4cccs4)n3)cc21", + "Cc1cccc2sc(NC(=O)c3cc4c(nn3)CCC4)nc12", + "COCc1nnc2sc(Cc3cccc4ccccc34)nn12", + "O=C(NC1CN(c2ccccn2)C1)c1nc2ccccc2s1", + "O=C(Nn1cnnc1)C(Sc1ccccc1)c1ccccc1", + "O=C(NCc1ccncc1)c1csc(Nc2ccccc2)n1", + "Cc1nc2cc(NC(=O)c3cc4c(nn3)CCC4)ccc2s1", + "NC(=O)c1sc2nc3c(c(-c4cccnc4)c2c1N)CCC3", + "O=C(c1ccc(-c2cccs2)cc1)N1CC(n2ccnn2)C1", + "Cc1csc(NC(=O)CSc2ccc(-c3ccccc3)nn2)n1", + "Cc1occc1-c1nn2c(CSCc3ccccc3)nnc2s1", + "Cc1cc2c(=O)n(C)c(SCc3nc4ccccc4[nH]3)nc2s1", + "c1ccc2c(c1)N=C(NNC1=Nc3ccccc3SC1)CS2", + "Cn1ccnc1C1(CNC(=O)c2cc3cc[nH]c(=O)c3s2)NC(=O)NC1=O", + "CCn1c(SCC(=O)Nc2nnc(-c3cccs3)s2)nnc1-c1cccs1", + "c1cnc2ncnc(NCC(c3ccsc3)n3cccn3)c2c1", + "CN(c1nc2ccccc2s1)C1CN(c2nccnc2C#N)C1", + "Cn1ccnc1Sc1nc2ccccc2nc1Sc1nccn1C", + "O=C1/C(=C\\c2ccco2)CCC/C1=C\\c1ccco1", + "C[C@H](C(=O)O)c1cccc(C(=O)c2ccccc2)c1", + "CC(C(=O)O)c1cccc(C(=O)c2ccccc2)c1", + "COc1cc(O)cc(O)c1C(=O)/C=C/c1ccccc1", + "COc1cc(O)cc2c1C(=O)C[C@@H](c1ccccc1)O2", + "COc1cc(O)ccc1/C=C/C(=O)c1ccc(O)cc1", + "CC(C)=CCOc1c2ccoc2cc2oc(=O)ccc12", + "CC(C)=CCOc1c2occc2cc2ccc(=O)oc12", + "COc1cc(O)ccc1C(=O)/C=C/c1ccc(O)cc1", + "COc1cc(O)c(C(=O)/C=C/c2ccccc2)c(O)c1", + "CC(C)=CCc1c2ccoc2c(O)c2oc(=O)ccc12", + "COc1c(/C=C/C(=O)c2ccc(O)cc2)ccc(O)c1O", + "CC1(C)O[C@@H]1COc1c2occc2cc2ccc(=O)oc12", + "COc1cc(O)c2c(c1)O[C@H](c1ccc(O)cc1)CC2=O", + "C/C(=C/COc1c2occc2cc2ccc(=O)oc12)CO", + "CC1(C)OC1COc1c2occc2cc2ccc(=O)oc12", + "COc1cc(/C=C/C(=O)c2ccc(O)cc2O)ccc1O", + "COc1cc(O)cc(O)c1C(=O)/C=C/c1ccc(O)cc1", + "CC1(C)OC1COc1c2ccoc2cc2oc(=O)ccc12", + "COc1cc(O)c2c(c1)O[C@H](c1cc(O)cc(O)c1)CC2=O", + "COc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)CC2=O", + "COC(=O)c1cc(O)cc(O)c1C(=O)c1c(O)cc(C)cc1O", + "COC(=O)C1c2c(oc3cc(CO)cc(O)c3c2=O)C=CC1O", + "COC(=O)C1=C2C(=O)c3c(O)cc(CO)cc3OC2C(O)C=C1", + "O=C(NC(=S)NCCOCc1ccc(Cl)cc1)c1cncc(Br)c1", + "O=C(c1cncc(Br)c1)N1CCC(COc2ccc(F)cn2)C1", + "O=C(CCc1ccccc1)NNC(=O)c1ccccc1Br", + "Cc1nc(-c2cc(S(=O)(=O)NCc3ccc(Br)cc3)c(C)s2)cs1", + "Cc1cccc(N(C)C(=O)COC(=O)c2cncc(Br)c2)c1", + "O=C(Nc1cccc(N2CCCCC2=O)c1)c1ccc(Br)o1", + "COc1ccc(Br)cc1-c1nnc2n(C)c3c(=O)n(C)c(=O)n(C)c3n12", + "N[C@@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21", + "Clc1cccc(Cl)c1CNc1ccc(CNc2ncn[nH]2)cc1", + "Cc1cc(NC(=O)c2nn(C)cc2Cl)nn1Cc1ccc(Cl)cc1", + "Cc1ccc(C)c(NC(=O)Cc2c(Cl)cccc2Cl)c1", + "Cc1oc(-c2ccc(Cl)cc2Cl)cc1C(=O)N1CCOCC1", + "O=C(c1ccc(COc2cc(Cl)ccc2Cl)o1)N1CCSCC1", + "CN1CCC(OC(=O)c2cc3cc(Cl)cc(Cl)c3oc2=O)CC1", + "Cc1nccc(OC2CCN(C(=O)c3c(F)cccc3Cl)C2)n1", + "Cc1cc(-c2c(C)sc(C)c2S(=O)(=O)Nc2ccc(F)c(Cl)c2)n[nH]1", + "Cc1nn(C)cc1C(=O)Nc1ccn(Cc2c(F)cccc2Cl)n1", + "O=C(Cc1ccc(Cl)cc1)NCCOc1ccc(F)cc1", + "O=C(Cc1c(F)cccc1Cl)N(Cc1ccsc1)C1CC1", + "O=C(Cc1c(F)cccc1Cl)N1CCC(c2ccsc2)C1", + "O=C1CCCN1c1cccc(NS(=O)(=O)c2cccc(Cl)c2)c1", + "O=C(NCCN1Cc2cc(Cl)ccc2OCC1=O)c1ccoc1", + "O=C(Nc1cc2c(cc1Cl)OCO2)c1coc(C2CCOCC2)n1", + "COC(=O)C1CCN2C(=O)N(c3cc4c(cc3Cl)OCO4)C(=O)C2C1", + "Clc1ccc(OCCSCc2nc3ccccc3[nH]2)cc1", + "COc1ccc2c(c1)nc(SCc1ccc(Cl)cc1)n2C", + "O=c1[nH]c2ccccc2n1CCCSc1ccc(Cl)cc1", + "O=C(CSCc1ccc(Cl)cc1)N/N=C/c1ccccc1", + "Cc1ccc(CNC(=O)c2cc3sc(Cl)cc3n2C)cc1", + "Cc1cc(Cl)cc2cc(C(=O)N3Cc4cnn(C)c4C3)[nH]c12", + "CC(NC(=O)c1cn[nH]c1-c1cccc(Cl)c1)c1ccc[nH]1", + "Cc1cc(C)n2nc(C(=O)Nc3cccc(Cl)c3C)cc2n1", + "COC(CNc1ncnc2ncccc12)c1ccccc1Cl", + "CN(c1nc2ccc(Cl)cc2o1)C1CN(c2ccccn2)C1", + "CCc1cc(C(=O)NCc2ccccc2Cl)nc2ccnn12", + "Clc1cnc(N2CCCC(c3nc4ccccc4o3)C2)nc1", + "O=C(c1cc2ccccc2[nH]1)N1CC(Cn2cc(Cl)cn2)C1", + "Clc1cccc(COc2ccccc2CNc2ncn[nH]2)c1", + "Cc1cc(C)n2ncc(C(=O)NCc3ccc(Cl)cc3)c2n1", + "O=C(Nc1cccnc1)NC1CC(=O)N(c2ccc(Cl)cc2)C1", + "Cc1ccc(NC(=O)Cn2c(C)nc3onc(C)c3c2=O)c(Cl)c1", + "O=S(=O)(Nc1ccc(Cl)cn1)c1cc(-c2noc(C3CCCC3)n2)cs1", + "CC(=O)CSc1nnc(C)c2c(C)n(-c3ccccc3Cl)nc12", + "O=C(NCC(c1ccsc1)n1cccn1)Nc1ccccc1Cl", + "CN(CC(=O)NCc1ccncc1)c1nc2c(Cl)cccc2s1", + "Cc1cc(C)n(-c2nccnc2SCc2ccc(Cl)cc2)n1", + "Clc1ccccc1CSc1nncn1NCc1ccccc1", + "Clc1cccc2sc(N3CCN(c4ccccn4)CC3)nc12", + "CN(C(=O)c1c(F)cccc1F)C1CN(c2ccccn2)C1", + "O=C(c1ccccc1SC(F)F)N1CCC(Oc2ccncn2)C1", + "COc1ccnc(C[S+]([O-])c2nc3ccc(OC(F)F)cc3[nH]2)c1OC", + "O=C(c1ccccc1S(=O)(=O)C(F)F)N1CCC(Oc2cccnn2)C1", + "Cc1cc(C)n(-c2ccnc(NCc3ccc(F)cc3F)n2)n1", + "Cn1nc(-c2ccccc2)c2c(NC(=O)[C@H]3C[C@@H]3C(F)F)[nH]nc21", + "Cc1nc(N2CCN(c3nc4ccc(F)cc4o3)CC2)[nH]c(=O)c1F", + "Cn1ncc(C(=O)NCCc2nc(-c3ccccn3)cs2)c1C(F)F", + "FC(F)(F)c1ccccc1CN1CC(Oc2ccncc2)C1", + "O=C(c1cc2ccc(OC(F)(F)F)cc2[nH]1)N1CC2CCC1C2", + "CN1C(=O)NC(c2cccc(C(F)(F)F)c2)C2=C1CCCC2=O", + "O=C(Nc1cc(C(F)(F)F)ccc1N1CCCC1)c1ccco1", + "COC(CNC(=O)Nc1c(F)cccc1F)c1cccc(F)c1", + "Cn1c(C(=O)N2CCC(C(=O)O)C2)cc2cc(C(F)(F)F)ccc21", + "O=C(O)C1CCCN1Cc1coc(-c2ccccc2C(F)(F)F)n1", + "CCC(C(=O)Nc1nc(-c2c(F)cc(F)cc2F)c(C)s1)C(=O)OC", + "O=S(=O)(c1ccccc1)N1CCC(Oc2cc(C(F)(F)F)ccn2)C1", + "COc1cn(CC(=O)Nc2cccc(C(F)(F)F)c2)c(CO)cc1=O", + "O=c1nc(SCc2ccc(C(F)(F)F)cc2)c2c([nH]1)CCCC2", + "O=C(Nc1cc(F)cc(F)c1)N1CCN(c2ncccc2F)CC1", + "Cc1cc(-c2nc(C(C)(C)c3cccc(C(F)(F)F)c3)no2)n[nH]1", + "Cc1ncnc(N2CCN(C(=O)c3c(F)cccc3F)CC2)c1F", + "CCCc1cc(=O)nc2[nH]nc(SCc3cccc(C(F)(F)F)c3)n12", + "FC(F)(F)c1cc2n(n1)CCN(Cc1nncn1-c1ccccc1)C2", + "Cc1c(CNc2cc(C(F)(F)F)nc(-c3cccnc3)n2)cnn1C", + "Cc1cc2c(NC3CN(c4cc(C(F)(F)F)ccn4)C3)nccn2n1", + "Fc1ccccc1N1CCN(c2cc(C(F)(F)F)ccn2)CC1", + "Fc1ccc(N2CCN(c3ncccc3C(F)(F)F)CC2)cc1", + "N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F", + "O=C(Nc1ccncc1)C1(c2ccc(F)cc2)CCC1", + "O=C(NC1CCc2ccccc2OC1)c1ccncc1F", + "O=C(CSc1ccc(F)cc1)N1CC(Oc2ccncc2)C1", + "O=C(NCCCc1cccc(F)c1)c1ccnc(C(=O)O)c1", + "O=C(O)c1coc(CN2CC=C(c3ccc(F)cc3)CC2)n1", + "C[C@H]1COc2c(C3(N)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23", + "Cc1cc(OC2CN(C(=O)Nc3ccccc3F)C2)cc(=O)o1", + "COc1ccc(CSc2nc3ccccc3n2C)cc1F", + "O=C(N/N=C/c1cccc(F)c1)c1csc2c1CCCC2", + "Fc1ccccc1C1CCN(c2ncnc3[nH]ccc23)C1", + "O=C(NCc1cncc(N2CCCC2=O)c1)c1cncc(F)c1", + "COc1ccc2nc(C(=O)NC(C)c3ccc(F)cc3)cn2n1", + "O=C(CCn1ccn2nccc2c1=O)NCc1ccc(F)cc1", + "O=C(Nc1ccccn1)NC1CC(=O)N(c2ccc(F)cc2)C1", + "Cc1cc(C(=O)N2CCN(c3nc4ccc(F)cc4s3)CC2)no1", + "CCCOc1cn(-c2ccc(F)cc2)nc1C(=O)Nc1nccs1", + "CCC(Sc1ccc2nnc(-c3cccc(F)c3)n2n1)C(=O)OC", + "CCOC(=O)c1sc2nc(SC)nc(Nc3ccc(F)cc3)c2c1N", + "Cc1c(F)cccc1NC(=O)c1cn(CC(O)c2ccco2)nn1", + "CN(c1ncnc2ccc(F)cc12)C1CN(c2cnccn2)C1", + "Fc1cnc(N2CCN(c3cnc4ccccc4n3)CC2)nc1", + "Fc1cnc(OC2CCN(c3ncnc4ncccc34)CC2)nc1", + "O=C(c1nc2ncccn2n1)N1CCN(c2ccc(F)cc2)CC1", + "CNC(=O)CN(C)c1ncncc1-c1nc(-c2ccccc2F)no1", + "Cc1nsc(-c2nnc3n2CCN(C(=O)c2ccc(F)cc2)[C@@H]3C)n1", + "C/C(CC(=O)Nc1ccc(I)cc1)=N\\NC(=O)c1cccnc1", + "C[C@@]12N[C@@H](Cc3ccccc31)c1ccccc12", + "C[C@]12N[C@H](Cc3ccccc31)c1ccccc12", + "NC1=NCC2c3ccccc3Cc3ccccc3N12", + "c1cc(-c2noc([C@H]3C[C@@H]3C3CC3)n2)c2cc[nH]c2c1", + "Cc1ccncc1NC(=O)C(C)c1cccc(C#N)c1", + "COc1ccc(Nc2ccn(-c3ccccc3)n2)cc1", + "O=C(NCCc1c[nH]c2ccccc12)c1cccnc1", + "Cc1cc(C)cc(OCc2nc(-c3cccnc3)no2)c1", + "Cc1ccnc2ccc(-c3nc(C4CCCO4)no3)cc12", + "c1ccc(Cc2noc(-c3noc4c3CCCC4)n2)cc1", + "COc1cc(C)ccc1NC(=O)c1cnn2ccccc12", + "O=C1CN(C(=O)CNc2ccccc2)c2ccccc2N1", + "O=c1cc(N2CCOCC2)nc2c3ccccc3ccn12", + "COc1cc2ncnc(Nc3ccccc3)c2cc1OC", + "Cc1cc(N2C(=O)[C@@H]3CC[C@@H](c4ccccc4)N3C2=O)sn1", + "OC1(CNc2ncnc3ccsc23)CCOc2ccccc21", + "COCC(=O)Nc1ccc(-c2nc3cccnc3s2)cc1C", + "CC1Cc2ccccc2N1C(=O)c1cnc2n(c1=O)CCS2", + "Cc1csc2ncc(C(=O)NC(C)c3ccccc3)c(=O)n12", + "Cc1nc(Nc2ccc(C(=O)O)cc2)c2c(C)c(C)sc2n1", + "Cc1nc(C)c(C(=O)NCc2ccc(-c3ccco3)nc2)s1", + "Cc1cc(C)c2sc(NC(=O)COc3ccccc3)nc2n1", + "Cc1noc(C)c1C(=O)NCc1ccnc(-c2cccs2)c1", + "CC(=O)/N=c1/n(C)c2ccccc2n1CC(=O)c1cccs1", + "O=C(NCc1ccnc(-c2ccco2)c1)NCc1cccs1", + "CCN(C(=O)c1cnc2scc(C)n2c1=O)c1ccccc1", + "COc1cccc2sc(N(Cc3cccnc3)C(C)=O)nc12", + "O=S1(=O)N=C(N2CCC(c3ccccn3)C2)c2ccccc21", + "Cc1sc2ncnc(NCc3ccc4c(c3)OCO4)c2c1C", + "O=C(CC1Sc2ccccc2NC1=O)NCc1cccnc1", + "Cc1cccc(NC(=S)N/N=C/c2ccc3c(c2)OCO3)c1", + "Cc1cc(C)c2c(N)c(C(=O)Nc3cccc(O)c3)sc2n1", + "CN(C)c1ccc(C(=O)Nc2cc(-c3cccs3)no2)cc1", + "COc1ccc2nc(NC(=O)Nc3cccc(C)c3)sc2c1", + "O=C(Nc1nc2ccc3scnc3c2s1)[C@H]1OC[C@H]2CCC[C@H]21", + "CCOC(=O)c1cnc(SC)nc1SCc1ccc(C#N)cc1", + "CCOC(=O)c1sc2nc(SC)nc(-c3ccccc3)c2c1N", + "Cc1ccc(OCc2nnc(NC(=O)Cc3cccs3)s2)cc1", + "Cc1ccccc1NCc1nnc(SCC(=O)c2cccs2)o1", + "COC(=O)c1[nH]ncc1NC(=O)c1ccc2c(c1)CCC=C2", + "O=C(O)C1CCCN1C(=O)c1ccc(-c2cncnc2)cc1", + "O=C(NCC1(C(=O)O)CC1)c1ccc(-c2ccccn2)nc1", + "COc1cc2ncnc(Nc3ccc(O)cc3)c2cc1OC", + "COc1cc2ncnc(Nc3cccc(O)c3)c2cc1OC", + "CN(C)/C=C/C(=O)c1ccnc(-c2ccc([N+](=O)[O-])cc2)c1", + "Cc1cc(C(=O)N2CCOc3ccccc3C2C(=O)O)ncn1", + "NC(N)=Nc1ccc(C(=O)Oc2ccc(CC(=O)O)cc2)cc1", + "Cn1c(=O)c2c(=O)c(Cc3ccccc3)c(O)[nH]c2n(C)c1=O", + "Cc1cc(C)c(C(=O)Nc2ccc3c(c2)NC(=O)CO3)c(=O)[nH]1", + "Cc1cc(NC(=O)COc2cccc3c(=O)n(C)ccc23)no1", + "COC(=O)Cn1ccn2nc(-c3cccc(OC)c3)cc2c1=O", + "COc1cc(C=NNC(=O)c2ccncc2)ccc1OC(C)=O", + "O=C(Nc1ccc2c(c1)OCCO2)c1cc2c(nn1)CCOC2", + "O=C(O)CC(NC(=O)Cn1c(=O)[nH]c2ccccc21)c1cccs1", + "O=C1COc2ccc(-c3csc(NC(=O)C4CCCO4)n3)cc2N1", + "COc1ccc(CNc2ncnc3c(C(=O)O)csc23)c(OC)c1", + "CCOC(=O)c1ccc(NS(=O)(=O)c2c[nH]c3ncccc23)cc1", + "COC(=O)C1=NN(C(C)=O)C2C(=O)N(c3cccc(C)c3)C(=O)C12", + "C/C(=N\\NC(=O)CNC(=O)c1ccc2c(c1)OCO2)c1ccco1", + "CC(C)=CCn1cnc2c(-c3ccccc3)nsc2c1=O", + "COc1cccc(Cc2csc(Nc3ccccn3)n2)c1", + "Cc1nc(CC(=O)Nc2nc(-c3ccccc3)c(C)s2)cs1", + "Cc1nc(C)c(C(=O)NCc2cccnc2-c2cccs2)s1", + "CCSc1nnc(NC(=O)Cc2cccc3ccccc23)s1", + "Cc1nc(-c2cccs2)c(CCC(=O)Nc2ccccn2)s1", + "CC(C)n1nc(C#Cc2ccccc2)c2c(N)ncnc21", + "N=C(N)c1ccc(-c2cc3ccc(C(=N)N)cc3[nH]2)cc1", + "Cc1nccn1-c1ccc(CNC(=O)c2cccnc2)cn1", + "Cc1ccc2ncnc(N3Cc4nc(C)[nH]c(=O)c4C3)c2c1", + "O=C(Nc1cccc(-c2ccn[nH]2)c1)c1n[nH]c2c1CCC2", + "CC1=C(C(=O)Nc2cnn(-c3ncccc3C#N)c2)CCC1", + "c1ccc(-c2n[nH]nc2-c2noc(C3CC4(CC4)C3)n2)cc1", + "CC(NC(=O)c1cnn(-c2ccccc2)n1)c1ccccn1", + "Cc1cc(NC(=O)c2cncc(-c3cnn(C)c3)c2)ccn1", + "Cn1cc(C(=O)N2CC(n3ccnn3)C2)c(-c2cccs2)cc1=O", + "COc1ccc(-c2ccnn2-c2ccc(SCC(N)=O)nn2)cc1", + "Cn1cnc2c(NCC(O)c3ccc(-c4cccs4)o3)ncnc21", + "c1ccc2oc(-c3nn4c(CN5CCOCC5)nnc4s3)cc2c1", + "Cc1nc(NC(N)=NS(=O)(=O)c2ccccc2)nc2ccccc12", + "Cn1cnc2c(C(=O)N3CC(Oc4ccccc4)C3)[nH]nc2c1=O", + "COc1ccc(CNC(=O)c2ccnc3c(C(N)=O)cnn23)cc1", + "O=C(CCNc1cnc2cnccn12)Nc1ccc2c(c1)OCO2", + "CC1n2c(=O)c(C(=O)c3nn[nH]n3)c(O)c3cccc(c32)C1(C)C", + "O=C(Nc1ccc2c(c1)OCCCO2)Nc1cn[nH]c1-c1nccs1", + "C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\\OCC(=O)O)c3csc(N)n3)[C@H]2SC1", + "Cc1cc(-c2nn3c(C(C)C)nnc3s2)c2ccccc2n1", + "Cc1ccc(-n2nc3c(SCC#N)nnc(C)c3c2C)cc1", + "CCn1cnc2c(NC(c3cccs3)c3cccs3)ncnc21", + "CC(C)SCc1nnc2sc(-c3cccc4cccnc34)nn12", + "Cc1nc2ccccc2n1C1CN(c2ccc3nncn3n2)C1", + "OCCn1cc(Nc2ccc3nnc(-c4ccccc4)n3n2)cn1", + "Nc1nc(NCCc2ccc(O)cc2)nc2nc(-c3ccco3)nn12", + "CC(C)c1nnc(NC(=O)CSc2nnc3c(n2)[nH]c2ccccc23)s1", + "Cc1cc(NC2CN(c3ncnc4ccsc34)C2)n2nccc2n1", + "c1ccc2sc(N3CCN(c4ncnc5nc[nH]c45)CC3)nc2c1", + "c1cnc(N2CCN(c3nn4nnnc4c4ccccc34)CC2)nc1", + "COc1ccc(/C=C/C(=O)c2ccc(N)cc2)cc1", + "Oc1ccccc1C1=N[C@@H](Cc2ccccc2)CO1", + "Cc1ccc(C2=N[C@@H](c3ccccc3)CO2)c(O)c1", + "O=C(O)c1cccc2c1CN(Cc1ccccc1)C2", + "O=C1N[C@H](C(c2ccccc2)c2ccccc2)CO1", + "COc1ccc(OCCSc2nc3ccccc3s2)cc1", + "O=C(Cc1cccs1)N(Cc1ccoc1)Cc1cccs1", + "O=C(c1cccs1)N(CCc1cccs1)Cc1ccoc1", + "O=C(NC1(C(=O)O)CCC1)c1ccc2ccccc2c1", + "Cc1cccc(C)c1NC(=O)c1ccccc1C(=O)O", + "O=Cc1cc2cc3c4c(c2oc1=O)CCCN4CCC3", + "C[C@H](NC(=O)c1ccccc1C(=O)O)c1ccccc1", + "O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1ccccc1", + "Cc1ccc(C(=O)OCC(=O)N2CCc3ccccc32)s1", + "COc1ccc([C@H]2Sc3ccccc3NC(=O)[C@@H]2O)cc1", + "O=C(Cc1ccsc1)NCC(c1ccco1)c1ccco1", + "O=C(c1ccc(NC(=O)C2CCCO2)cc1)c1cccs1", + "CNC(=O)C1c2ccccc2-c2ccccc2CS1(=O)=O", + "COc1cccc2cc(C(=O)NCCc3ccsc3)oc12", + "COc1ccccc1OCCSc1nc2ccccc2o1", + "Cc1ccc(C(=O)N2CC(CC(=O)O)c3ccccc32)o1", + "O=C(N[C@@H](c1ccccc1)[C@@H](O)C(=O)O)c1ccccc1", + "COc1cc2c(c(OC)c1O)c(=O)c1ccccc1n2C", + "O=C(O)CC1CC(C(=O)c2ccccc2)=C2SCCN2C1=O", + "O=S(=O)(NCC(c1ccccc1)S(=O)(=O)c1cccs1)c1cccs1", + "COc1cc2c(c(O)c1OC)c(=O)c1cccc(O)c1n2C", + "CCOC(=O)c1ccc(Oc2ccc3c(c2)OCO3)c(N)c1", + "COc1cc(OC)cc(C(=O)Nc2ccc3c(c2)OCO3)c1", + "O=C1NCCC1(Sc1ccccc1)Sc1ccccc1", + "Cc1nc(C)c2c(n1)N(Cc1ccc(Br)cc1)C(=O)CC2", + "Cc1sc(-c2c(C#N)c(N)nc3c2CCCCC3)cc1Br", + "Cc1cc(C)n(-c2ccnc(NCc3ccc(Br)cc3)n2)n1", + "O=C(NCCCc1ccccc1)c1ccc(Br)cc1", + "O=C(NCCCc1ccccc1)c1ccccc1Br", + "CNS(=O)(=O)c1cc(C(=O)N2CCc3c(Cl)cc(Cl)cc3C2)c(C)o1", + "COc1ncc(Cl)c(N2CCOC(c3ccc(OC(F)F)cc3)C2)n1", + "O=S(=O)(c1cncc(F)c1)N1CCCC1Cc1ccccc1Cl", + "Cc1noc(C)c1C(C)C(=O)NC(C(=O)O)c1ccc(Cl)c(F)c1", + "Cn1cnc2c(N3CCN(c4ccc(F)c(Cl)c4)CC3)ncnc21", + "OCCNc1nc2ccccc2n1Cc1cccc(Cl)c1", + "O=C(c1ccccc1Cl)N1CCN(c2ccccn2)CC1", + "O=C(Nc1cnc(-c2cccc(Cl)c2)nc1)C1CCCC1", + "N#Cc1nc(-c2ccccc2Cl)oc1NC1CCCCC1", + "O=C(NCc1ccccc1Cl)c1cc2c(nn1)CCCC2", + "CN1C(=O)c2ccccc2NC(c2ccccc2Cl)N1C", + "O=C(c1cccnc1Cl)N1CCN(c2ccccc2)CC1", + "O=C1CN(c2ccncc2Cl)CCN1Cc1ccccc1", + "O=C1CC[C@H](NC(=O)c2cc(Cl)c[nH]2)[C@@H](c2ccccc2)N1", + "Cc1cc(NC(=O)Cn2nc(C3CC3)ccc2=O)ccc1Cl", + "CC(C(=O)Nc1ccccc1Cl)n1nc(C2CC2)ccc1=O", + "COc1ccc(NC(=O)c2cc(C)nc(C3CC3)n2)cc1Cl", + "CCCC(=O)Nc1ccc(Cl)c(NC(=O)c2ccncc2)c1", + "COc1ccc(Cl)cc1NC(=O)c1cc2c(nn1)CCCC2", + "O=C(NCCn1cnc(C2CC2)cc1=O)c1ccc(Cl)cc1", + "O=C(Nc1ccccc1N1CCOCC1)c1cccnc1Cl", + "Cc1ccc(=O)n(CC2CN(C(=O)c3ccccc3Cl)C2)n1", + "O=C(Cn1nc(C2CC2)ccc1=O)NCc1ccc(Cl)cc1", + "CCSC1=NCCN1C(=O)c1c(-c2ccccc2Cl)noc1C", + "O=C(Cc1csc(NC(=O)C2CC2)n1)NCc1ccc(Cl)cc1", + "O=C(NNC(=O)c1csc2c1CCCC2)Nc1cccc(Cl)c1", + "CCC(NC(=O)c1ccnc(C)n1)(C(=O)O)c1ccc(Cl)cc1", + "C/C(=N\\NC(=O)CCC(=O)Nc1ccccc1Cl)c1ccco1", + "O=C(COc1ccccc1Cl)NCCNC(=O)c1cccnc1", + "Cc1ccccc1N1C(=O)c2cc(S(N)(=O)=O)c(Cl)cc2NC1C", + "CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1", + "Cc1nn(C)c(C)c1CNC(=O)c1sc2ccccc2c1Cl", + "N#Cc1ncccc1N1C2CCC1CC(n1cc(Cl)cn1)C2", + "Clc1ccccc1-n1ncc2c(NC3CCCC3)ncnc21", + "Cc1nccn1CC1CN(c2ncnc3ccc(Cl)cc23)C1", + "Cc1nc2ccccc2nc1N1CC(Cn2cc(Cl)cn2)C1", + "Cc1ccccc1Cn1cc(NC(=O)c2nn(C)cc2Cl)cn1", + "Cc1ccc(COc2ccc(Cl)cc2CNc2nn[nH]n2)cc1", + "N#Cc1nccnc1N1CCC(COc2ccncc2Cl)CC1", + "CCn1cc(-c2noc(CNC(=O)Cc3ccccc3Cl)n2)cn1", + "COc1ccc(Cl)cc1C(=O)Nc1nnc(-c2ccnn2C(C)C)o1", + "CCc1nccn1Cc1cn(Cc2cn3cc(Cl)ccc3n2)nn1", + "COC(=O)[C@H](c1ccccc1Cl)N1CCc2sccc2C1", + "COC(=O)C(c1ccccc1Cl)N1CCc2ccsc2C1", + "Oc1ccc(C2CNCCc3c2cc(O)c(O)c3Cl)cc1", + "CCOC(=O)c1cc(-c2cc(Cl)ccc2C(=O)O)n(C)c1C", + "CCNC(=O)c1ccc(CSc2ccc(Cl)cc2)cc1", + "Cc1ccc(NC(=O)CCSc2ccc(Cl)cc2)cc1", + "O=C(c1ccccc1Cl)N1CCC(c2ccsc2)CC1", + "O=C(Cc1ccc(Cl)cc1)NCC1(c2cccs2)CC1", + "Cc1ccc(Cl)cc1NC(=O)c1csc2c1CCCC2", + "CN(Cc1ccccc1)C(=O)CSc1ccc(Cl)cc1", + "Cc1ccc(SCC(=O)NCc2ccc(Cl)cc2)cc1", + "FC(F)Oc1ccc(CN2CC(Oc3ccncc3)C2)cc1", + "FC(F)Oc1ccccc1NC(=S)NCCc1ccccc1", + "CCn1nc(C)n2cc(S(=O)(=O)NCc3ccc(F)cc3F)cc2c1=O", + "Cc1nc(C(F)F)cc(N2CCN(c3ncccc3C#N)CC2)n1", + "CSc1nc(C(F)F)cc(N2CCN(c3ccc(C#N)nc3)CC2)n1", + "Cc1cc(C)cc(NC(N)=Nc2ccccc2C(F)(F)F)c1", + "CC(N)CC(=O)Nc1ccc(Oc2ccc(C(F)(F)F)cc2)nc1", + "Cc1cc(C(=O)NC2CN(c3cc(C(F)(F)F)ccn3)C2)c(C)o1", + "Cc1ccccc1C(=O)N1CCCC(c2nnc(C(F)(F)F)o2)C1", + "COC(=O)C1CCc2nnc(COc3cccc(C(F)(F)F)c3)n2C1", + "O=C(N[C@@H]1C[C@H]2CC[C@@H]1O2)c1ccc2c(c1)[nH]c(=O)n2CC(F)(F)F", + "O=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CCn2nc3c(c2C1)CCC3", + "O=S(=O)(c1cnccc1Nc1cccc(C(F)(F)F)c1)N1CCOCC1", + "O=S(=O)(c1cccnc1)N1CCC(COc2cccc(C(F)(F)F)n2)C1", + "CN(C1CN(c2ccccn2)C1)S(=O)(=O)c1ccccc1OC(F)(F)F", + "COC(=O)C(NC(=O)COc1ccccc1)(Nc1nc(C)cs1)C(F)(F)F", + "O=C1NCCCn2cc(S(=O)(=O)NCc3ccc(OC(F)(F)F)cc3)cc21", + "Cc1sc(-c2ccc(C(F)(F)F)cc2)nc1C(=O)N1CC[C@H](N)C1", + "O=S(=O)(c1cccnc1)N1CC2CN(c3nccc(C(F)(F)F)n3)CC2C1", + "N#Cc1cnc(Nc2cc(NC[C@H]3CNCCO3)c(C(F)(F)F)cn2)cn1", + "Cc1nc(C(=O)NC(CO)Cc2ccccc2)nn1-c1n[nH]c(C(F)(F)F)n1", + "CCC(=O)N(c1nnc(Sc2nn3c(C(F)(F)F)nnc3c(C)c2C)s1)C1CC1", + "CC(O)(CNC(=O)c1ccccc1C(F)(F)F)Cc1ccco1", + "O=C(C1COc2ccccc2C1)N1CCC(C(=O)O)(C(F)(F)F)C1", + "COc1ccc(CN[S+]([O-])c2ccc(OC(F)(F)F)cc2)c(OC)c1", + "O=C1Nc2ccc(F)cc2C1CC(=O)N1CCCC(C(F)(F)F)C1", + "CC(NCc1ccc2cn[nH]c2c1)c1ccccc1F", + "O=C(Cn1nc(-c2ccccc2F)ccc1=O)N1CCCC1", + "Cc1nn(C)c(=O)c(C(=O)N2CCc3cccc(F)c32)c1C", + "O=C(O)c1cccc(N2CCN(c3ccc(F)cc3)CC2)n1", + "O=C(NCc1ccccn1)N1CCOc2cccc(F)c2C1", + "CC(C(=O)Nc1cnc2c(F)cccc2c1)C1CCC(=O)N1", + "CCc1noc(-c2cccn2Cc2ccc(OC)c(F)c2)n1", + "CCn1cc(C#N)c(=O)c2cc(F)c(N3CCOCC3)cc21", + "O=C(Nc1ccc(F)cc1)N1CCC(Oc2ccccn2)C1", + "O=C(O)C1CCCN(c2ccc(-c3ccc(F)cc3)nn2)C1", + "O=C(c1ccc(=O)n(Cc2cccc(F)c2)n1)N1CCCC1", + "O=C(NCCc1ccc(F)cc1)c1cc2c(nn1)CCOC2", + "O=C(NCCCNC(=O)c1ccccn1)c1ccc(F)cc1", + "O=C(Cc1cccc(F)c1)NC1CCc2n[nH]c(=O)cc2C1", + "CN(C)c1ncc(/C=C/c2nc3ccc(OCCF)cc3o2)s1", + "Cc1ccn2cc(CCNS(=O)(=O)c3ccc(F)cc3)nc2c1", + "Cc1cc(S(=O)(=O)N2C3CCC2c2cncnc2C3)ccc1F", + "NC(=O)c1cccc(NC(=O)NCCOc2ccc(F)cc2)c1", + "Cn1nc(CNS(=O)(=O)Cc2cccc(F)c2)cc1-c1ccco1", + "Cc1cc2c(cc1NC(=O)c1cccc(F)c1)N(C)S(=O)(=O)N2C", + "Cc1ccccc1NC(=O)CN1c2cc(F)ccc2N(C)S1(=O)=O", + "CCn1cnc2cc(NS(=O)(=O)c3ccc(OC)c(F)c3)ccc21", + "CC(C)(C)NC(=O)c1csc2nc(-c3ccc(F)cc3)cn12", + "COC(C)(CNc1nc2cnccc2s1)c1ccccc1F", + "Fc1ccc(CCNCc2cn[nH]c2-c2cccs2)cc1", + "Fc1ccc(Sc2ccccc2CNC2=NCCN2)cc1", + "Cc1nnc(C2CCCN(c3ncnc4ccc(F)cc34)C2)o1", + "O=C(c1cncc(F)c1)N1CC2CN(c3ncccn3)CC2C1", + "Fc1cccc(Cn2cc(-c3noc(C4CCCC4)n3)nn2)c1", + "CCc1nc2c(NC(=O)NCc3ccc(F)cc3)cccn2n1", + "Cc1ccc(N2CC(N(C)c3nc4ccc(F)cc4o3)C2)nn1", + "N#Cc1ccnc(OCC2CCCN(c3ncc(F)cn3)C2)c1", + "NC(=O)c1cccc(-c2nc(-c3cn(CCCCF)nn3)cs2)c1", + "Cn1nncc1C(=O)NC1CCc2nnc(-c3ccc(F)cc3)n2C1", + "O=C(COc1ccccc1F)NCC1(c2cccs2)CC1", + "O=C(COc1ccc(F)cc1)N1CCC(c2ccsc2)C1", + "O=C(O)c1ccc(F)c2c1CN(C(=O)C1CC=CC1)CC2", + "CCN(C(=O)c1cc(C(=O)O)co1)C(C)c1ccc(F)cc1", + "O=C(c1cccc(F)c1)N1CCC(S(=O)(=O)Cc2ccco2)C1", + "CC(CC(=O)O)NC(=O)c1ccc(COc2ccc(F)cc2)o1", + "COC(=O)c1cc(C(C)C)sc1NC(=O)c1ccccc1I", + "c1cnn(-c2cc(N3CCN(c4ccc5nncn5n4)CC3)ncn2)c1", + "CC(C)(C)c1cc(NC(=O)c2csc3ccccc23)no1", + "CCOc1ccc(-c2c(C)sc3nc(=O)cc(C)n23)cc1", + "Cc1cc(NC(=O)c2ccsc2)ccc1N1CCCC1=O", + "CCN1C(=O)Cc2cc(C(=O)NCc3cccs3)ccc21", + "CCN1C(=O)Cc2cc(NC(=O)Cc3cccs3)ccc21", + "O=C(NCc1cccs1)C1CC(=O)N(c2ccccc2)C1", + "Cc1ccc2cc(S(=O)(=O)n3nc(C)cc3C)ccc2c1", + "Cc1ccc(C(=O)Nc2sc3c(c2C#N)CCC(C)C3)o1", + "CC(C)(C)C(=O)Nc1nc(-c2cc3ccccc3o2)cs1", + "Cc1ccsc1C(=O)Nc1ccc2c(c1)CCC(=O)N2C", + "COc1ccc(CNC(=O)c2cc3sccc3n2C)cc1", + "Cc1c(NC(=O)c2cccs2)cccc1NC(=O)C1CC1", + "CCn1ccc2sc(C)c(C(=O)NCc3cccs3)c2c1=O", + "CN(Cc1ccccc1)c1nc2c(S(C)(=O)=O)cccc2s1", + "CCOc1ccc2c(c1)nc(SCC(=O)c1cccs1)n2C", + "O=C(Nc1cccc(C(=O)N2CCCC2)c1)c1ccco1", + "COCC(=O)Nc1ccccc1NC(=O)c1ccccc1", + "Cc1cccc(C(=O)NCCc2ccc(C(=O)O)cc2)n1", + "O=C(NO)c1cccc(C(=O)NCCc2ccccc2)c1", + "O=C(NCCCOC(=O)c1ccccc1)c1ccncc1", + "O=C1CCCN1CCN1c2cccc3cccc(c23)S1(=O)=O", + "Cc1cccc(S(=O)(=O)N2CC3C4C=CC(O4)C3C2)c1C#N", + "CC(=O)Nc1cccc(NC(=O)c2cc3c(s2)CCOC3)c1", + "Cc1ccc(CN(C)C(=O)c2c(-c3cccs3)noc2C)o1", + "Cc1ncsc1C(=O)N1C[C@@H](C(=O)O)[C@H](c2ccccc2)C1", + "Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)O", + "COc1ccc(C2CC(c3ccsc3)=NN2C(C)=O)cc1O", + "O=C(c1ccsc1)N1CC(N2C(=O)C3CC=CCC3C2=O)C1", + "Cc1csc(C(=O)NCc2ccc(-c3c(C)noc3C)o2)c1", + "O=C(Nc1ccc(C(=O)N2CCOCC2)cc1)c1cccs1", + "O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)C1CC1", + "Cc1oncc1C(=O)N(CCc1cccs1)Cc1ccoc1", + "Cc1noc(C)c1C(=O)NCC(c1ccco1)c1cccs1", + "Cc1cc(C)nc(SCC(=O)c2ccc3c(c2)OCCO3)n1", + "Cc1noc(C)c1CC(=O)NCc1cc(-c2ccco2)cs1", + "CN1CCOc2ccc(NC(=O)Cc3cccs3)cc2C1=O", + "CC1=CCC(C(=O)O)C(C(=O)Nc2nc3ccccc3s2)C1", + "COC(=O)c1c(NC(=O)c2ccncc2)sc2c1CCCC2", + "CC(Cc1ccoc1)NS(=O)(=O)c1cccc2cccnc12", + "CCc1ccc(S(=O)(=O)NCc2cccnc2-c2ccco2)s1", + "Cc1cc(-c2csc(Nc3ccc(S(C)(=O)=O)cc3)n2)c(C)o1", + "O=C(O)CCc1ccc(NC(=O)c2cc(C3CC3)on2)cc1", + "Cc1noc(C)c1C(=O)NC1(C(=O)O)CCc2ccccc21", + "COc1cccc(CN(C)C(=O)c2ccc(C(=O)O)cn2)c1", + "O=C(O)[C@H]1CC[C@@H]1C(=O)NCc1c[nH]c(=O)c2ccccc12", + "COc1ccc(C=NOC(=O)Nc2ccccc2OC)cc1", + "COc1ccc(/C=N/N=C/c2ccc(OC)c(O)c2)cc1O", + "C/C(=N\\NC(=O)c1cccc(C)c1)c1c(O)cc(C)oc1=O", + "Cc1cc(OC2CCN(C(=O)c3cccnc3)C2)cc(=O)o1", + "CC(=O)Nc1ccc(Oc2ccc(NC(C)=O)cc2O)cc1", + "COC(=O)C1=C(N)OC2=C(C(=O)CCC2)C1c1cccnc1", + "O=C(Nc1ccccc1)C(O)C(O)C(=O)Nc1ccccc1", + "COC(=O)c1cccc2sc(C(=O)N3CC(=O)NC(C)C3)cc12", + "O=C(NOCc1cccnc1)C1CCS(=O)(=O)c2ccccc21", + "Cc1ccc(S(=O)(=O)c2nc(C)oc2NCc2ccco2)cc1", + "COC(=O)c1ccsc1NC(=O)c1ccnc(OCC2CC2)c1", + "CCOC(=O)CSc1nc2sc(C)cc2c(=O)n1Cc1ccco1", + "COc1ccc2cc(C(=O)N3CCOCC3C(=O)O)cnc2c1", + "COc1ccc(C(=O)NCc2ccc(OC)c(C(=O)O)c2)cn1", + "O=C(Cc1cc(-c2ccc3c(c2)OCO3)on1)N1CCOCC1", + "COCCOc1cc(C(=O)Nc2ccc3c(c2)OCO3)ccn1", + "O=C(O)CNC(=O)c1c(O)c2ccccc2n(OCC2CC2)c1=O", + "CC1N=C(c2cccs2)c2c(sc3c2CCCC3)NC1=O", + "CC(C)(CNC(=O)c1ccc2ncsc2c1)c1ccsc1", + "O=C(Cc1cccs1)N1CCN=C1SCc1ccccc1", + "CC1CCc2c(sc3ncnc(SCc4ccco4)c23)C1", + "CC(C)Cc1csc2[nH]c(=S)n(-c3ccccc3)c(=O)c12", + "CCCCc1ccc2nc(NC(=O)c3cccs3)sc2c1", + "CC1CCc2nc(N)c(C#N)c(-c3cccnc3)c2C1", + "Cn1cc(C#N)c(NC(=O)C2CCc3ccccc3C2)n1", + "CCc1cc(Oc2ccc(-n3cccn3)cc2)nc(C)n1", + "O=C(NCC1CC1)c1cc(-c2c[nH]c3ccccc23)n[nH]1", + "CCC(Cc1ccccc1)c1nc(-c2ncccn2)no1", + "C[C@@H](N)c1ccc(C(=O)Nc2ccnc3[nH]ccc23)cc1", + "Cc1nn2c(nc(N3CCCC3)c3ccccc32)c1C=O", + "OC(c1ccccc1)c1cnn(Cc2noc(C3CC3)n2)c1", + "CCn1cc(C(=O)Nc2cc(-c3ncco3)ccc2C)cn1", + "O=C(c1cc(=O)[nH]c(C2CC2)n1)N1CCCc2ncccc21", + "CC(NC(=O)c1cc(C2CC2)on1)c1nc2ccccc2[nH]1", + "COc1ccc(CNC(=O)c2ccc3c(c2)nnn3C)cc1", + "Cc1cc(C2CCCN2C(=O)c2ccc3[nH]ncc3c2)no1", + "Cc1cc(N=Nc2ccc3c(c2)CCC(=O)N3)c(N)cc1O", + "Cc1nn(C2CCS(=O)(=O)C2)c2ncc(-c3ccncc3)cc12", + "COC(=O)CC(C)Sc1ccc2nnc(-c3ccccc3)n2n1", + "Cn1ccc2cccc(S(=O)(=O)Nc3cnc(C4CC4)nc3)c21", + "Cc1ccc(-c2noc(CSc3nc(=O)c(C)c(C)[nH]3)n2)cc1", + "COc1ccccc1CC(=O)NCc1cn(-c2ccsc2)nn1", + "COc1ccc(Cn2cc(CNC(=O)c3cccs3)nn2)cc1", + "Cc1ccc(/C=N/NC(=O)CSc2nc3ccccc3n2C)o1", + "Cn1nc(-c2cccs2)cc1CNC(=O)c1cc(C2CC2)on1", + "Cc1onc(-c2ccccc2)c1C(=O)Nc1nnc(C(C)C)s1", + "Cc1nsc(N2CC3C(=O)N(Cc4ccccc4)C(=O)C3C2)n1", + "Cc1ccc(S(=O)(=O)Nn2nnc(-c3ccccc3)c2C)cc1", + "O=C(NCC(c1cccs1)n1cccn1)c1cc(C2CC2)on1", + "CCn1nccc1C(=O)OC1CN(c2nc3ccccc3s2)C1", + "CCOc1ccc2nc(NC(=O)c3ncnc(C)c3C)sc2c1", + "COc1ncccc1CN(C)C(=O)c1cc(-c2cccs2)[nH]n1", + "CCOc1ccc2nc(NC(=O)c3nc(C)cc(C)n3)sc2c1", + "O=C(CCn1nnc2ccccc2c1=O)NCCc1cccs1", + "CCOc1ccc(NC(=O)CSc2nnc3ccccn23)cc1", + "Cc1ccc2oc(C(=O)N3CCCCC3c3ncon3)cc2n1", + "Cc1cc(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)n[nH]1", + "CC(=O)Nc1ccc(NC(=O)c2ccc(NC(N)=O)cc2)cc1", + "O=C(Cc1ccc2c(c1)OCO2)N1CC(Nc2ccncn2)C1", + "COc1ccc2c(=O)c(C(=O)NCCc3cnc[nH]3)c[nH]c2c1", + "COCC(=O)Nc1ccc(-c2cn3nc(OC)ccc3n2)cc1", + "Cn1cccc(C(=O)NCCn2cc(-c3ccco3)cn2)c1=O", + "Cn1cccc(C(=O)NCC(c2ccco2)n2cccn2)c1=O", + "COc1ccc(NC(=O)c2cccn2Cc2noc(C)n2)cc1", + "CC(=NNC(=O)c1cccnc1)c1ccccc1OCC(N)=O", + "COc1ccc(/C=N/NC(=O)CNC(=O)c2ccncc2)cc1", + "Cc1ccc(S(=O)(=O)Nc2cccc(-n3cn[nH]c3=O)c2C)cc1", + "Cc1csc(CNC(=O)C2CC(C(=O)O)=NN2c2ccccc2)n1", + "CCN(C(=O)c1cccc(Nc2nccs2)c1)C1CC(=O)NC1=O", + "Cc1cc2ncc(C(=O)NC(CC(=O)O)c3cccs3)c(C)n2n1", + "CNS(=O)(=O)CC(=O)Nc1ccc(-n2ncc3ccccc32)cc1", + "CN1C(=O)NC2(CCN(C(=O)c3ccc4ncsc4c3)CC2)C1=O", + "CNC(C)Cc1noc(-c2cnc(-c3ccc4c(c3)OCO4)s2)n1", + "Cn1nccc1CN(C(=O)c1cc2scc(C(=O)O)c2[nH]1)C1CC1", + "CCOc1ncccc1C(=O)Nc1c(C)nc2scc(C)n2c1=O", + "COc1cccc(-c2csc(NC(=O)c3cn(C)nc3OC)n2)c1", + "Cc1cccc(OCC(=O)NC(=S)NNC(=O)c2ccncc2)c1", + "O=C(Nc1ccc2c(c1)OCO2)c1cc(N2CCOCC2)ncn1", + "COc1coc(C(=O)NCCCc2nnc3ccccn23)cc1=O", + "O=C(Nc1ccc2c(c1)OCO2)N1CC(c2nc(C3CC3)no2)C1", + "COC(=O)CCn1nc2c(=O)n(-c3ccc(OC)cc3)ccn2c1=O", + "Cc1cc(C(=O)NCc2ccc(-n3ccnc3)nc2)sc1C", + "Cc1csc(C2CCCN2C(=O)c2ccc3cc[nH]c3n2)n1", + "O=C(Nc1cccs1)N(Cc1cnc2ccccn12)C1CC1", + "CCc1cc(C(=O)NC2CC2)nc2cc(-c3ccsc3)nn12", + "O=C(Cc1ccsc1)Nc1cccn2c(C3CCC3)nnc12", + "Cc1ccc(C)n1CC(=O)Nc1nc(-c2ccccn2)cs1", + "COc1ccc(Sc2nccnc2-n2nc(C)cc2C)cc1", + "O=C(Cc1csc(-c2ccccn2)n1)NCCn1cccc1", + "CCn1ncc(/C=N/NC(=O)c2csc3ccccc23)c1C", + "Cn1cc(-c2cc(CNC(=O)Cc3cccs3)ccn2)cn1", + "Cc1cc(-c2cccnc2)nn1CCNC(=O)c1ccsc1", + "CSc1ccc(C(O)CNc2ncnc3ncccc23)cc1", + "Cn1nc(-c2ccncc2)cc1CNC(=O)Cc1cccs1", + "Cc1cc(C(=O)NCc2cccnc2-c2ccsc2)n(C)n1", + "OC(CNc1ncnc2ncccc12)(c1cccs1)C1CC1", + "c1ccc(OCC2CCN(c3ncnc4sccc34)C2)nc1", + "Cn1cc(-c2cncc(CNC(=O)Cc3ccsc3)c2)cn1", + "CC(=NC1CC1)c1c(C)[nH]n(-c2nc3ccccc3s2)c1=O", + "Cc1nc2sc(-c3ccccc3)cc2c(=O)n1/N=C/N(C)C", + "Cc1c(-c2nn3c(CSC(C)C)nnc3s2)oc2ccccc12", + "CCCNc1ccc2ncc(-c3ccc4[nH]ncc4c3)n2n1", + "c1cnc(NCc2ccc(CNc3ncccn3)cc2)nc1", + "Cc1cc(C)n(-c2cccc(NC(=O)c3nccnc3N)c2)n1", + "CC(C)n1nc(-c2cc3cc(O)ccc3[nH]2)c2c(N)ncnc21", + "Cn1cc(-c2c[nH]c3ncnc(N4CCOCC4)c23)cc1C#N", + "C/C(=N\\NC(=O)c1cc(-c2cccn2C)n[nH]1)c1ccncc1", + "O=C1CN(c2ccc3nncn3n2)CCN1Cc1ccccc1", + "O=C(c1cnn(-c2ccccc2)n1)N1CC(Cn2ccnc2)C1", + "COc1cccc(-c2cc(C(=O)Nc3cnn(CC(N)=O)c3)[nH]n2)c1", + "OCCNc1nc(NCc2ccc3c(c2)OCO3)nc2nccnc12", + "Cc1nn(-c2ncnc3sc4c(c23)CCCCC4)c(N)c1C#N", + "CCn1nc(C)cc1-c1nn2c(-c3ccc(C)cc3)nnc2s1", + "Cn1cnc2c(N3CCN(c4cnccc4C#N)CC3)ncnc21", + "CCN1C(=O)CNc2ncc(-c3ccc(-c4ncn[nH]4)nc3C)nc21", + "COc1cc(O)ccc1CCC(=O)c1ccc(O)cc1", + "COc1c2c(c(OC)c3oc(=O)ccc13)OC(C)(C)C=C2", + "COc1cc(O)cc(O)c1CCC(=O)c1ccc(O)cc1", + "COc1cc(/C=C/c2ccc(OC)c(OC)c2)oc(=O)c1", + "CC(=O)COc1cc(OCC(C)=O)c2c(C)cc(=O)oc2c1", + "CC(C)(O)C(O)COc1c2occc2cc2ccc(=O)oc12", + "Cc1cc(=O)c2c(CC(=O)CC(O)CC(=O)O)cccc2o1", + "COC1=CC(=O)CC(C)C12Oc1cc(OC)cc(O)c1C2=O", + "CC(C)(O)[C@H](O)COc1c2ccoc2cc2oc(=O)ccc12", + "CC(C)(O)[C@H](O)COc1c2occc2cc2ccc(=O)oc12", + "CC(C)(O)[C@@H](O)COc1c2ccoc2cc2oc(=O)ccc12", + "Cc1cc(=O)oc2cc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)ccc12", + "O=C(C[C@@H]1NCCC[C@H]1O)Cn1cnc2cc(Br)c(Cl)cc2c1=O", + "Cn1cccc1CN(C(=O)c1ccccc1Br)C1CC1", + "Cc1ccc(OCCNC(=O)c2cncc(Br)c2)cc1C", + "Cc1cc(C)c(OCC(=O)NCc2cccnc2)c(Br)c1", + "CCCC/C(=N/NC(=O)c1ccc(Br)o1)c1ccccc1", + "CCN1CCN(C(=O)c2cc3cc(Br)ccc3oc2=O)CC1", + "CNC(=S)N/N=C/c1cc(Br)c(OCc2ccncc2)c(OC)c1", + "Clc1cnccc1OCC1CCN(c2ccncc2Cl)CC1", + "O=C(CCc1cccc(Cl)c1)N1CC(Cn2cc(Cl)cn2)C1", + "CC(N)CC(=O)Nc1ccc(=O)n(Cc2ccc(Cl)c(Cl)c2)c1", + "COc1ccc(CCNC(=S)Nc2c(Cl)cncc2Cl)cc1OC", + "CCC(C)n1[nH]c(=O)c2c1NC(=O)CSC2c1ccc(Cl)cc1Cl", + "O=C(NCCN1CC=CC1)Nc1ccn(-c2ccc(Cl)cc2Cl)n1", + "O=C(NC1CCNCC1)c1[nH]ncc1NC(=O)c1c(Cl)cccc1Cl", + "O=C(CCc1ccc(Cl)cc1Cl)N1C2C=CCC1CC2", + "OCCNCc1cccc(OCc2ccc(Cl)cc2Cl)c1", + "CNC(=O)C1CCCCN1C(=O)c1[nH]c2ccc(F)cc2c1Cl", + "CCc1nnc([C@H]2C[C@@H](O)CN2C(=O)COc2ccc(F)c(Cl)c2)o1", + "CC(C)C(Nc1nc2c(cnn2C)c(=O)[nH]1)c1ccc(Cl)cc1F", + "Cc1ncnc(N2CCN(C(=O)Nc3ccccc3Cl)CC2)c1F", + "CC(O)(CNC(=O)Cc1c(F)cccc1Cl)Cc1ccsc1", + "O=C(c1cc2ccc(Cl)cc2[nH]1)N1CC(C2CCOC2)C1", + "O=C(NC1CCCCC1)c1cc(-c2ccccc2Cl)on1", + "Cc1onc(-c2ccccc2Cl)c1C(=O)NC1CCCC1", + "COc1cc2c(cc1OC)CN(c1ccncc1Cl)CC2", + "Cc1cc(Cl)ccc1OC(C)C(=O)NCc1ccccn1", + "CCCCOc1ccc(C(=O)Nc2ccc(Cl)cn2)cc1", + "CCCCOc1cccc(C(=O)Nc2cccnc2Cl)c1", + "Cc1cc(C)c(OCC(=O)Nc2cccc(C)n2)c(Cl)c1", + "CC1(C)CC(=O)C2=C(C1)NC(=O)NC2c1ccccc1Cl", + "CC(=O)c1ccc(CCNC(=O)NCc2ccc(Cl)cc2)s1", + "Cc1nc(C)c(C(=O)N2CCC(S(=O)(=O)c3ccc(Cl)cc3)C2)s1", + "Cc1cc(COCC(=O)N2CC(C)Oc3ccc(Cl)cc32)no1", + "O=C(O)CCCCNC(=O)COc1ccc(Cl)c2cccnc12", + "COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(N)(=O)=O)cc1", + "O=C(Cn1c(=O)oc2cc(Cl)ccc21)N1CCC2(CC1)OCCO2", + "O=C(NC1(C(=O)O)CCOC1)C1CC(=O)N(c2ccccc2Cl)C1", + "COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)NO)cc1", + "O=C(N[C@H]1CN2CCC1CC2)c1cc2cccc(Cl)c2s1", + "CSc1nc2c(c(=O)n1-c1cccc(Cl)c1C)CCCC2", + "O=C(Nc1ccccc1Cl)N(CCc1cccs1)C1CC1", + "O=C(Cc1cccs1)N1CCN(c2cccc(Cl)c2)CC1", + "COc1ccc(CCNC(=S)Nc2cccc(Cl)c2)cc1", + "NC(=O)c1cnc(N2CCC(c3ccccn3)CC2)c(Cl)c1", + "C[C@@H](NC(=O)N1CCc2nccnc2C1)c1cccc(Cl)c1", + "Cc1nc(N2CCN(C)CC2)c2oc3ccc(Cl)cc3c2n1", + "O=C(NCc1nccc(N2CCCC2)n1)c1cccc(Cl)c1", + "CC(C)(C)n1ncc2c(=O)n(Cc3ccccc3Cl)cnc21", + "O=c1cc2c(nn1CC1CN(c3ccncc3Cl)C1)CCC2", + "O=C(NCc1ccccc1Cl)c1ccc(N2CCCC2)nn1", + "O=C(c1ccccc1Cl)N1CCC(Nc2ccncn2)CC1", + "O=C(NCc1ccc(Cl)cc1)NC1CN(c2ccccn2)C1", + "CC(C)CCn1cnc2c(cnn2-c2cccc(Cl)c2)c1=O", + "Cc1cn(-c2ccc(Cl)cc2)nc1NC(=O)C1CCNC(=O)C1", + "CC(C)CNC(=O)c1ccc(NC(=O)c2ccnnc2)cc1Cl", + "CN(Cc1cc(Cl)cn1C)C(=O)c1ccc2[nH]c(=O)n(C)c2c1", + "O=C(NC1CC1)C1CN(c2cnc3cc(Cl)ccc3n2)CCO1", + "Cn1nc(C(=O)N2CCN(c3ccccc3Cl)CC2)ccc1=O", + "Cc1ccc(NC(=O)c2ccc(N3CCOCC3)nn2)cc1Cl", + "O=C(NCc1nccc(N2CCOCC2)n1)c1ccccc1Cl", + "Cc1cc2n(CCNC(=O)COc3ccc(Cl)cc3)ccn2n1", + "COc1ccc(Cl)c2sc(N(CCN(C)C)C(=O)c3ccno3)nc12", + "Cn1ncc2c(Nc3cccc(Cl)c3)nc(N3CCCC3)nc21", + "CN(c1ncc(Cl)cn1)C1CCN(c2ccnc(C#N)c2)CC1", + "Clc1ccccc1Cn1nnc2c(N3CCCCC3)ncnc21", + "Cc1nn(C)cc1C(=O)NCCc1nc(-c2ccc(Cl)cc2)n[nH]1", + "CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3nn(CC)cc3Cl)cc2)s1", + "N[C@@H](Cc1cc(CP(=O)(O)O)cc(-c2ccccc2Cl)c1)C(=O)O", + "CN(C(=O)c1c2c(nn1C)CCCC2)c1cc(F)ccc1F", + "Cc1cc(C(F)F)nn1CC(=O)N1c2ccccc2CC1C", + "Cc1cnn(CC2CN(C(=O)Cc3ccc(F)cc3F)C2)c1", + "Cc1nc(Nc2ccc(F)cc2F)cc(C2CCOCC2)n1", + "Cn1cc(NC(=O)C2(c3ccc(F)cc3F)CCOCC2)cn1", + "O=C(CCc1cccc(F)c1F)N1CCCC(c2n[nH]c(=O)o2)C1", + "CN1C(=O)N(C)C2(CCN(C(=O)c3c(F)cccc3F)CC2)C1=O", + "CCCc1cc(=O)[nH]c(SCC(=O)Nc2ccc(OC(F)F)cc2)n1", + "NC(=O)C1(NC(=O)CN2C(=O)C(F)(F)Oc3ccccc32)CCCC1", + "FC(F)CN1CCC(c2nc(-c3ccn4cncc4c3)no2)CC1", + "Cc1ccc(N2CCN(C(=O)Nc3cc(F)cc(F)c3)CC2)nn1", + "Cc1ccc(N2CC(N(C)C(=O)Nc3c(F)cccc3F)C2)nn1", + "Cc1cc(C(=O)N2CCN(c3nc(C)c(F)c(=O)[nH]3)CC2)ncc1F", + "O=C(O)C1(C(=O)N2CCOC(c3cccc(OC(F)F)c3)C2)CC1", + "OCC1CCCN(c2ccnc3cc(C(F)(F)F)ccc23)C1", + "O=C(NC1CC1)C1CCCN1C(=O)c1cccc(C(F)(F)F)c1", + "O=C1CCC(NC(=O)c2cccc(C(F)F)c2F)C2(CCC2)N1", + "O=C(NC(CC(F)(F)F)c1ccccc1)C1CC(C2CC2)=NO1", + "COc1ccc(NC(=O)c2nc(C(C)C)oc2C)cc1C(F)(F)F", + "FC(F)(F)c1ccnc(N2C3CCC2CC(n2cccn2)C3)c1", + "O=C(c1ncccc1C(F)(F)F)N1CCC(Cc2ncc[nH]2)CC1", + "Cc1cccc(N(C)C(=O)Cn2nc(C(F)(F)F)c3c2CCC3)n1", + "O=C(Cn1ccc(C(F)(F)F)n1)N1CCC(Nc2ccccc2)C1", + "Cc1ncc(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)[nH]1", + "Cc1cccc(C(=O)NCc2nnc3n2CCC(C(F)(F)F)C3)c1", + "Cc1nc(C)n(C2CN(C(=O)Cc3ccccc3C(F)(F)F)C2)n1", + "FC(F)(F)c1cc(N2CCC(COc3cnccn3)CC2)ccn1", + "Cc1ccnc(NC(=O)CCn2nc(C(F)(F)F)cc2C2CC2)c1", + "FC(F)(F)c1ccnc(OC2CCN(Cc3ccccn3)CC2)n1", + "O=C(NCc1nccn1CC(F)(F)F)N[C@@H]1c2ccccc2C[C@@H]1O", + "COc1ccc(Nc2ncc(C(F)(F)F)c(NC3CC3)n2)cc1OC", + "Cn1ccnc(N2CCC(COc3cccc(C(F)(F)F)n3)C2)c1=O", + "CC(NC(=O)Nc1nnc(C2CCCO2)s1)c1cccc(C(F)(F)F)c1", + "FC(F)c1cc(N2CCN(Cc3nnc(C(F)(F)F)o3)CC2)nc(C2CC2)n1", + "O=C(O)c1csc(CN2CCCC2Cc2ccc(F)cc2)n1", + "O=C(NC(c1cccs1)C1CCOCC1)c1cncc(F)c1", + "CC(=O)c1sc(NC(=O)CCCSc2ccc(F)cc2)nc1C", + "Cc1ccn(C)c(=O)c1NC(=O)C(C)Oc1ccc(F)cc1", + "CC1CC(C(=O)Nc2nc(-c3ccccc3F)co2)CCO1", + "COc1ncccc1CN(C)C(=O)COc1ccc(F)cc1", + "Cc1c(OCC(=O)NCc2ccccc2F)c(=O)ccn1C", + "Cc1cc(OC2CN(S(=O)(=O)Cc3ccc(F)cc3)C2)ccn1", + "Cc1cccc(OC2CCN(S(=O)(=O)c3ccc(F)cc3)C2)n1", + "CCC(C)Sc1nc2c(c(=O)n1-c1ccc(F)cc1)SCC2", + "Cc1ccc(CNc2nc3ccc(F)cc3n2C)nc1C", + "COc1cc(NC(=O)N2CCc3cccc(F)c3C2C)ncn1", + "O=C(Cn1ncccc1=O)N1CCN(c2ccc(F)cc2)CC1", + "COc1ncc(C(=O)N2CCN(c3ccccc3F)CC2)cn1", + "Cc1ccc(NC(=O)N2CCC(Oc3ncc(F)cn3)C2)cc1", + "O=C(NC1CC1)C1CN(c2ncnc3ccc(F)cc23)CCO1", + "CN(C)CCCN(C(=O)c1ccno1)c1nc2ccc(F)cc2s1", + "Cc1nnc(N2CC(NC(=O)C3(c4ccc(F)cc4)CC3)C2)s1", + "Fc1ccc(Cc2nnc3sc(C4CCCCC4)nn23)cc1", + "Cn1cc(N2CCN(c3ncnc4c(F)cccc34)CC2)cn1", + "CN1CCN(c2nc(N)c(C#N)c(-c3ccc(F)cc3)n2)CC1", + "Cc1nc(C)c(F)c(N2CCN(c3ccc(C#N)nc3)CC2)n1", + "Cc1ncnc(N2CCN(c3nc4ccccc4[nH]3)CC2)c1F", + "N#Cc1cnc(NC[C@H]2CC[C@@H](c3nc(C4CC4)n[nH]3)O2)c(F)c1", + "Cc1nnc2c(N3CCC(COc4ccc(F)cn4)C3)nccn12", + "Cc1nc(N(C)CC2CN(c3ccc(C#N)cn3)C2)[nH]c(=O)c1F", + "Cc1nc(C)c(F)c(N2CCN(c3ncnc4sccc34)CC2)n1", + "Cc1cccc2nc([C@@H](C)N)n(-c3ccccc3)c12", + "Cc1cccc2nc([C@H](C)N)n(-c3ccccc3)c12", + "c1nc2c(c(NCc3ccc4c(c3)OCO4)n1)CCCC2", + "Cc1nnc(C2Cc3ccccc3CN2C(=O)C2CC2)o1", + "CC1CN(C(=O)c2cncnc2-c2ccccc2)CCO1", + "Cc1cnccc1NC(=O)N[C@@H]1c2ccccc2C[C@@H]1O", + "CC(Oc1ccccc1)C(=O)Nc1nccnc1C1CC1", + "COc1ccc(C)c2c1N(C(=O)c1cnccn1)CCC2", + "O=C(Nc1ccc(Oc2cnccn2)cc1)C1CCCC1", + "CC(C)Cc1noc(-c2cc3ccccc3c(=O)n2C)n1", + "CN(C)CCN1C(=O)c2cccc3cc(N)cc(c23)C1=O", + "CCOC(=O)c1cnc(NC2(c3ccccc3)CC2)nc1", + "O=C1NC(Cc2c[nH]c3ccccc23)C(=O)N2CCCC12", + "CCc1ccc(NS(=O)(=O)c2cc(-c3ccn[nH]3)sc2C)cc1", + "Cc1ccccc1C(=O)NC(=S)Nc1sc(C)c(C)c1C(N)=O", + "CCCc1nnsc1C(=O)N(Cc1ccoc1)Cc1cccs1", + "O=C(Nc1ncc(Oc2ccccc2)cn1)C1CCCCO1", + "CC(c1ccccc1)n1ccc(NC(=O)C2(C(=O)O)CC2)n1", + "O=C(Nc1cccc(-c2noc(C3CCCO3)n2)c1)C1CC1", + "Cc1cc(C(=O)N(CCC(=O)O)Cc2ccccc2)ncn1", + "COC(=O)C1CCn2c(nnc2C2Cc3ccccc3O2)C1", + "Cc1cc(C(=O)NCC(Cc2ccccc2)C(=O)O)ncn1", + "Cc1noc(-c2ccccc2)c1NC(=O)C1CCNC(=O)C1", + "O=S(=O)(Nc1cnc(CC2CC2)nc1)c1ccc2c(c1)COC2", + "Cc1cc(C)c(C(=O)N2CC3CC2C3c2ocnc2C(N)=O)s1", + "COc1cccc2c1N(C(=O)c1csc(NC(C)=O)n1)CCC2", + "N=C(N)SCCc1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1", + "Cn1cc(C(=O)N2CCCC2)cc(NC(=O)c2cccs2)c1=O", + "CN1CCc2nc(NC(=O)c3ccc4c(c3)OCCO4)sc2C1", + "COC(=O)c1ccc(C(=O)NC2CCN(c3nccs3)C2)cc1", + "Cc1ccc(S(=O)(=O)N2c3ccccc3NCC2C(N)=O)cc1", + "CC(=O)Oc1cccc(C(=O)Nc2nnc(C3CCCC3)s2)c1", + "CCOC(=O)c1cnc(SC)nc1NCC(=O)c1ccccc1", + "CCOc1ccc(N2CC(C(=O)Nc3nccs3)CC2=O)cc1", + "CCOc1ccc(S(=O)(=O)Nc2ccn3nccc3c2)cc1C", + "COC(=O)c1cccc(NC(=O)CSc2cc(C)nc(C)n2)c1", + "CC(C(=O)Nc1ccncc1)N1C(=O)C2C3CCC(O3)C2C1=O", + "CCc1n[nH]c(=O)c(C(=O)Nc2ccc(C(=O)O)cc2)c1CC", + "COc1ccc2c(c1)[C@@H](NC(=O)c1cnc(OC)nc1)CCO2", + "O=C(O)CC1CN(C(=O)c2cncn2-c2ccccc2)CCO1", + "Cc1n[nH]c(=O)c(C(=O)N(C)Cc2ccc(C(=O)O)cc2)c1C", + "Cc1nc(-c2ccco2)[nH]c(=O)c1C(=O)N1CC[C@H]2C[C@@]2(O)C1", + "O=C(NCC#CCN1CCOCC1)c1cc(-c2ccco2)on1", + "C/C(=N\\NC(=O)c1ccoc1C)c1ccccc1OCC(N)=O", + "CCOC(=O)c1ccccc1NC(=O)Cn1cnc(C)cc1=O", + "O=C(Cc1ccc2c(c1)OCO2)Nc1cnn(C2CCOC2)c1", + "CCCC(=O)Nc1ccc(C(=O)NNC(=O)c2ccco2)cc1", + "COc1cc(NC(=O)c2cc(C)on2)ccc1N1CCCC1=O", + "COC(=O)c1ccccc1C(=O)N1CCCC1c1nc(C)no1", + "Nc1cc(C2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)no1", + "COc1ccccc1OCC(=O)NNC(=O)Nc1ccccc1", + "Cc1ncc2c(n1)CCC(NS(=O)(=O)c1cccc(C(=O)O)c1)C2", + "O=S(=O)(Nc1ccc(N2CCCC2)nc1)c1cccc2c1OCO2", + "Cc1cccc([N+](=O)[O-])c1S(=O)(=O)N1CCC(c2ccccn2)C1", + "COc1ccc2c(c1)OCCN(C(=O)c1csc(NC(C)=O)n1)C2", + "CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1", + "CC(=O)Nc1ccc(S(=O)(=O)NNC(=O)c2cccc(C)c2)cc1", + "CCOC(=O)c1cnc(SCC(=O)c2ccc(OC)cc2)nc1N", + "CC(=O)c1ccc(S(=O)(=O)N2CCC(Oc3ncccn3)C2)cc1", + "Cc1noc(C)c1C(=O)Nc1ccc(C(=O)NCCC(=O)O)cc1", + "O=C(Nc1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1)c1ccccc1", + "CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc(O)cc3)[C@H]2SC1", + "CCOC(=O)c1csc(NC(=O)C2CC(=O)N(Cc3ccco3)C2)n1", + "NC(=O)CSc1nc(-c2ccccc2)nc2c1CCCC2", + "c1cc2sc(NCC3(c4ccsc4)CCOCC3)nc2cn1", + "Cc1nn(CCNC(=O)c2cccs2)c(C)c1-c1ccsc1", + "Cc1csc(C(=O)NCCn2nc(-c3cccs3)cc2C)c1", + "Cc1cc(C)n(C(CNC(=O)c2cccs2)c2cccs2)n1", + "Cn1c(-c2cccc3cccnc23)nnc1N1CCCC1", + "c1ccc2c(c1)CCCC2CNc1ncnc2[nH]ncc12", + "c1ccc(C2CCN(c3ncnc4[nH]ccc34)CC2)nc1", + "Cc1n[nH]c(C)c1C1CCCN1C(=O)c1ccc(C#N)cn1", + "Cn1nccc1C(=O)NCCc1cnn(-c2ccccc2)c1", + "COc1ccc(C2CCCN2c2ccc3nncn3n2)cc1", + "CC1(C)CN(c2ncnc3[nH]ncc23)Cc2ccccc2O1", + "COc1ccc(Cc2noc(C3CCc4ncnn4C3)n2)cc1", + "Cc1ccc(NC(=O)CCc2c(C)nc3nc[nH]n3c2=O)cc1", + "O=C(Nc1cnc(CC2CC2)nc1)c1cc(=O)[nH]c(C2CC2)n1", + "CC(C)n1nc(-c2ccco2)cc1NC(=O)Cc1cncnc1", + "COc1ccc2c(C)nc(Nc3nc(=O)c(C)c(C)[nH]3)nc2c1", + "O=c1[nH]c(Cc2ccccn2)nc2c1cnn2C1CCOCC1", + "Cn1cnc2c(NCC(O)c3ccc4c(c3)CCO4)ncnc21", + "COc1ccc(CNC(=O)NCc2nnc3ccccn23)cc1", + "CCCn1nnc(NC(=O)COc2ccc3ccccc3c2)n1", + "Cn1cc(NC(=O)CCCc2nc(=O)c3ccccc3[nH]2)cn1", + "Cn1cnc2c(NCC3(O)CCOc4ccccc43)ncnc21", + "COc1ccc(-c2cc(C(=O)Nc3cnn(C)c3)n(C)n2)cc1", + "Cc1nc2ccccc2n1C1CN(c2cc(=O)n(C)c(=O)[nH]2)C1", + "CCCn1nnc(NC(=O)c2cc3ccccc3cc2OC)n1", + "N#Cc1nccnc1OC1CCCN(C(=O)Cn2cccc2)C1", + "N#Cc1cnn(-c2ccccc2)c1NC(=O)CN1CCOCC1", + "Cc1n[nH]c(C)c1NC(=O)CCc1nc(=O)c2ccccc2[nH]1", + "COc1cc(Nc2ncnc3c2ncn3C2CC2)cc(OC)c1", + "CC1(c2cnccn2)NC(=O)N(Cc2noc3c2CCCC3)C1=O", + "CN1C(=O)NC2(CCN(C(=O)c3ccc4c(c3)ncn4C)C2)C1=O", + "CCOC(=O)C(C)n1cnc2c(nnn2Cc2ccccc2)c1=O", + "O=C(Cn1ncn2nc3c(c2c1=O)CCCC3)NCc1ccco1", + "CCOc1ccccc1NC(=O)Cn1cnc2c(cnn2C)c1=O", + "COc1ccc(CCNC(=O)c2nc3ncccn3n2)cc1OC", + "COc1cccc(-c2nnc(NC(=O)c3ccnn3C(C)C)o2)c1", + "O=C(Nc1ccc2c(c1)OCO2)N1CC(n2cc(C3CC3)nn2)C1", + "CC(C)n1nccc1-c1nnc(NC(=O)COc2ccccc2)o1", + "Cn1nc(-c2cccnc2)cc1CNC(=O)CN1C(=O)CCC1=O", + "COCCn1cnc2c(Nc3ccc4c(c3)OCCO4)ncnc21", + "COc1ccccc1-c1noc(CCCC(=O)Nc2nnc(SC)s2)n1", + "COCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(C(=O)O)cc3)c2n1", + "CCC1(Cn2cc(-c3csc(-c4ccccn4)n3)nn2)COC1", + "CC(C)c1nnc2ccc(SCC(=O)Nc3ccccc3)nn12", + "Cc1nn(C)c(C)c1C(=O)NCc1nccnc1-c1ccsc1", + "c1ccc2oc(N3CCN(c4nnc(C5CC5)s4)CC3)nc2c1", + "COc1nccnc1N1CCN(c2nsc3ccccc23)CC1", + "CSc1ccc(NC(=O)CCNc2cnc3cnccn23)cc1", + "Cc1cc2ncc3c(n2n1)CCN(C(=O)NCc1cccs1)C3", + "Cc1nc(-n2cccc2)sc1C(=O)NC1CCn2nccc2C1", + "O=C(NCCn1cc(-c2ccncc2)cn1)NCc1cccs1", + "CN(C)c1cccc(C(=O)NCc2cn(-c3ccsc3)nn2)c1", + "CSc1nc(N)nc(SCC(=O)Nc2c(C)cccc2C)c1C#N", + "CN(c1ccnc(C2CC2)n1)C1CN(c2nccnc2C#N)C1", + "Cc1cc(N2CC(O)(c3cnnn3C)C2)nc(-c2ccccn2)n1", + "O=C1NCCC1n1cc(Nc2nccn3nc(C4CC4)cc23)cn1", + "O=C(NCc1nnc2ccc(N3CCCC3)nn12)c1ccncc1", + "Cc1cncnc1N1CCN(C(=O)c2ccc3nccn3n2)CC1", + "Cc1cc(C)n2nc(C(=O)N3CCC(Oc4ncccn4)C3)nc2n1", + "Cn1ccnc1C(=O)c1cccc(NC(=O)CCCn2cnnn2)c1", + "CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3ncnc4[nH]ccc34)cn2)C1", + "Cc1nsc(N2CCN(c3ccc(-c4cccnc4)nn3)CC2)n1", + "Cn1cnc2c(N3CCN(c4ccn5nccc5n4)CC3)ncnc21", + "Cn1cnc2c(N3CCN(c4ncnc5cc[nH]c45)CC3)ncnc21", + "Cc1ccc(O)c(NC(=O)CCc2ccccc2)c1", + "Oc1cc2c(cc1O)C(c1ccccc1)CNCC2", + "O=C(NC(CO)Cc1ccccc1)c1ccccc1", + "COC(=O)C[C@H](N)c1ccc(-c2ccccc2)cc1", + "O=C(O)CCN1CCc2ccccc2C1c1cccs1", + "COc1ccc(-n2c(C)cc(SC)c(C(C)=O)c2=S)cc1", + "Cc1ccoc1CN1CCc2c(cccc2C(=O)O)C1", + "COc1cccc(CNC(=O)Cc2cccc(O)c2)c1", + "Oc1ccc(CC2NCCc3cc(O)c(O)cc32)cc1", + "O=C(O)CC1CCCCN1C(=O)c1cccc2ccsc12", + "Cc1ccc(C(C)NC(=O)COC(=O)c2cccs2)cc1", + "Cc1ccc(C(=O)OCC(=O)NCCc2ccccc2)s1", + "CCN(C(=O)COC(=O)c1ccc(C)s1)c1ccccc1", + "CC(=O)c1ccc(OCC(O)CSc2ccccn2)cc1", + "Cc1ccc(S(=O)(=O)N(C)CC(=O)c2ccccc2)cc1", + "Cc1ccccc1NC(=O)CCS(=O)(=O)c1ccccc1", + "O=C(Nc1ccc(OCC2CCCO2)cc1)c1cccs1", + "Cc1cccc(CNC(=O)COC(=O)c2ccc(C)s2)c1", + "COC(=O)c1c(NC(=O)Cc2cccs2)sc2c1CCCC2", + "CCOC(=O)c1sc(NC(=O)CSc2ccccc2)cc1C", + "COC(=O)c1c(NC(=O)c2cccs2)sc2c1CCC(C)C2", + "O=C(O)CCCCNC(=O)c1occc1-c1ccccc1", + "Cc1cc(C(=O)N(C)Cc2ccc(C(=O)O)cc2)c(C)o1", + "O[C@H]1[C@H]2c3cc4c(cc3CN3CCC(=C[C@@H]1O)[C@H]23)OCO4", + "OC1C=C2C3CN(Cc4cc5c(cc43)OCO5)C2CC1O", + "CC(C)C(NC(=O)c1cc2ccccc2cc1O)C(=O)O", + "CN(C(=O)c1ccc(S(C)(=O)=O)o1)C1CCc2ccccc21", + "CN(CC1COc2ccccc2O1)C(C(=O)O)c1ccsc1", + "Cc1cc(OC2CCN(C(=O)c3ccc(C)s3)C2)cc(=O)o1", + "Cc1cc(OC2CCN(C(=O)Cc3cccs3)C2)cc(=O)o1", + "COC(=O)CSC1CCN(C(=O)c2cc3ccccc3o2)C1", + "COc1ccc(C)cc1NC(=O)COC(=O)c1sccc1C", + "COc1ccc(OC)c(C2SCC(=O)N2Cc2ccco2)c1", + "CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)C1c1cccs1", + "Cc1ccc(S(=O)(=O)N2CCCC2C(=O)O)c2ccccc12", + "COc1ccc(C)cc1C(=O)NCc1cc(C(=O)O)c(C)o1", + "O=c1oc2c(C3OCCCO3)c(O)ccc2c2c1CNCC2", + "COC(=O)c1ccc(NC(=O)C2CC=CCC2C(=O)O)cc1", + "Cc1cc(C(=O)N2CC(Oc3cc(C)oc(=O)c3)C2)c(C)o1", + "Cc1cc2c(cc1NC(=O)C1CC=CCC1C(=O)O)OCO2", + "COC(=O)C1CC(OC)CN1C(=O)c1cc2ccccc2o1", + "CCOC(=O)c1c(O)cc(=O)n(-c2ccc(OC)cc2)c1C", + "CCOc1coc(C(=O)Nc2cc(C)ccc2OC)cc1=O", + "COc1ccc2c3c(c(=O)oc2c1OCC(N)=O)CCCC3", + "COc1ccc(CN(C)C(=O)c2ccc(C(=O)O)s2)c(OC)c1", + "CCOC(=O)c1nc(C)sc1C(=O)c1ccc(OC)c(OC)c1", + "CSc1cc(C)n(Cc2ccccc2)c(=S)c1C(C)=O", + "Cc1sc(CN(C)C)c2c1C(=O)c1ccccc1CS2", + "CCOC(=O)c1nc(Br)n(C(C)C)c1C(O)c1ccc(Cl)cc1", + "CN(C)c1ccnc(N2CCN(c3ncc(Br)cc3C(F)(F)F)CC2)n1", + "Brc1cccc(C2(CNc3ncccn3)CCOCC2)c1", + "CN(C(=O)C1(Cc2ccccc2Br)CC1)c1ccn(C)n1", + "O=C(CCc1ccccc1Br)N1CC(Cn2ccnc2)C1", + "CCOC(=O)c1nc(N(C)CCc2ccccn2)ccc1Br", + "COc1ccc(Br)c(C(=O)N2CC(Cn3cc(C)cn3)C2)c1", + "CC(C)CN1CC2=C(C1=O)C(c1ccc(Br)cc1)NC(=O)N2", + "Cc1cc(CNC(=O)N2CCOC(c3ccccc3Br)C2)on1", + "COc1cccc(C(=O)N2CC(Cn3cc(Br)cn3)C2)c1OC", + "CN(C)CCN(C(=O)C1=COCCO1)c1nc2ccc(Br)cc2s1", + "Brc1ccc(-c2ccc(CNCC3CCCO3)o2)cc1", + "COCCNC(=O)Cc1c(OC)ccc2cc(Br)ccc12", + "CCOC(=O)C1=NN(c2ccc(Cl)cc2Cl)C(C)(C(=O)OCC)C1", + "Cc1ccc(N2CCN(Cc3ccc(Cl)cc3Cl)CC2)nn1", + "Cc1cc(C(=O)N2CCCN(c3ccc(Cl)c(Cl)c3)CC2)n[nH]1", + "Cc1cc(NC(=O)N2CCOC(c3ccc(Cl)c(Cl)c3)C2)n(C)n1", + "O=C(C1CCCC1)N1CCN=C1SCc1c(F)cccc1Cl", + "Cc1nnc(NC(=O)C(C)(C)c2ccc(Cl)cc2F)n1C1CC1", + "Cc1nc(C2CCN(C(=O)Cc3c(F)cccc3Cl)CC2)n[nH]1", + "CNC(=O)C1CCN(c2ccnc3c(Cl)cccc23)CC1", + "Cc1n[nH]c(C)c1C1CCCN1C(=O)c1ccccc1Cl", + "Cn1cc([C@@H]2C[C@H]2C(=O)NCCc2ccc(Cl)cc2)cn1", + "CCC(CC)c1nc(C#N)c(NCc2ccccc2Cl)o1", + "Cc1ccccc1C1CCCN1C(=O)c1c(Cl)cnn1C", + "CC1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1", + "COc1ccccc1N1CCN(c2ccncc2Cl)CC1", + "CC1COCCN(C(=O)c2cc(-c3ccccc3Cl)n[nH]2)C1", + "COc1ccc2ncc(Cl)c(N(C)CC(=O)NC3CC3)c2c1", + "CC(Oc1ccccc1)C(=O)N1CC(Cn2cc(Cl)cn2)C1", + "Cc1cccc(OCC(=O)N2CC(Cn3cc(Cl)cn3)C2)c1", + "O=C(COc1ccc(Cl)cc1)NCc1cnn2c1CCCC2", + "CCOC(=O)C1CCN(c2nc3ccccc3nc2Cl)CC1", + "O=C(CC1(n2cccc2)CCOCC1)Nc1ccc(Cl)cn1", + "COc1ccccc1CC(=O)N1CC(Cn2cc(Cl)cn2)C1", + "CC1CN(C)c2ccccc2N(S(=O)(=O)c2cncc(Cl)c2)C1", + "Cc1c(Cl)cccc1S(=O)(=O)N(C)C1CN(c2ccccn2)C1", + "COc1ccc(S(=O)(=O)N2CCN(c3ccncc3Cl)CC2)cc1", + "CCOC(=O)c1cnc(SC)nc1NCc1ccc(OC)c(Cl)c1", + "O=C(O)CCN(CC1CCCO1)C(=O)c1cnn2cccc(Cl)c12", + "O=C(O)CNC(=O)CN1CCC(c2nc3cc(Cl)ccc3o2)CC1", + "COC(=O)c1cn(Cc2ccc(Cl)cc2)nc1S(=O)(=O)N1CCSCC1", + "Cc1ncc(CNc2ccc(Cl)cc2C(=O)N2CCCC2)s1", + "CN1CCN(c2c(Cl)cccc2NC(=O)c2cccs2)CC1", + "Cc1csc(CN2CCN(C(=O)c3cccc(Cl)c3)CC2)n1", + "Cc1cnn(C2CC3CCC(C2)N3C(=O)c2ccc(Cl)s2)c1", + "CCC(C)Nc1ncnc2c1cnn2Cc1ccc(Cl)cc1", + "COC(C)(CNc1ncnc2c1cnn2C)c1cccc(Cl)c1", + "COc1ccc(CNc2nc(Cl)nc3c2ncn3C(C)C)cc1", + "Cc1ccc(N2CC(N(C)C(=O)Nc3ccccc3Cl)C2)nn1", + "Clc1cnc(OC2CCN(c3ccnc(C4CC4)n3)CC2)nc1", + "O=c1ccc(C2CC2)nn1C1CCN(c2ncc(Cl)cn2)CC1", + "CCOc1c(Cl)cc(CNc2ccc3nc(C)nn3n2)cc1OC", + "NC(=O)C1(NC(=O)c2cnn(-c3ccc(Cl)cc3)n2)CCCCC1", + "NC(=O)N1CCCN(C(=O)c2ccn(-c3ccc(Cl)cc3)n2)CC1", + "O=C(Cn1cnc(C2CC2)cc1=O)N1CC(Cn2cc(Cl)cn2)C1", + "Cn1nc(C(=O)N2C3CCC2CC(n2cc(Cl)cn2)C3)ccc1=O", + "CS(=O)(=O)N1CCCC(c2nnc3sc(CSc4ccc(Cl)cc4)nn23)C1", + "Cc1cc(Cl)ccc1NC(=S)N1CCN(c2ncccn2)CC1", + "COC(C)(CNC(=O)Cc1ccsc1)c1cccc(Cl)c1", + "COC(CNC(=O)CCc1cccc(Cl)c1)c1ccco1", + "CCC(C)NC(=O)c1ccc(COc2ccc(Cl)cc2)o1", + "COCCN(Cc1ccoc1)C(=O)Cc1ccccc1Cl", + "Cc1ccc(C(CNC(=O)c2ccc(Cl)s2)OCCO)cc1", + "O=C(O)C1CCS(=O)(=O)C12CN(C(=O)CCc1ccccc1Cl)C2", + "CN(C(=O)c1sc2ccccc2c1Cl)C1CCCCC1", + "CC1CCCC(C)N1C(=O)c1sc2ccccc2c1Cl", + "O=C1CCCC(CC(=O)N2CCCc3cc(F)c(F)cc32)N1", + "Cn1cc(C(=O)N2CCC(Cc3ccc(F)c(F)c3)CC2)nn1", + "O=C(CCC1CCNC1)Nc1cc(-c2cc(F)cc(F)c2)[nH]n1", + "CC1CN(Cc2ccn(-c3c(F)cccc3F)n2)CC(=O)N1C", + "Cc1ccccc1CC1CN(C(=O)Nc2cnn(C(F)F)c2)C1", + "CC(NC(=O)C1(c2ccc(F)cc2F)CCCC1)c1ncn[nH]1", + "CCc1ncnc(N2CCC(COc3ccc(F)cn3)C2)c1F", + "CC(=O)N1CCC(NC(=O)Cn2cnc3cc(F)c(F)cc32)CC1", + "CC1COc2ccccc2CN1C(=O)Nc1ccn(CC(F)F)n1", + "O=C(Nc1cc(C2CCCC2)[nH]n1)c1ccc(OCC(F)F)nc1", + "Cc1c(NC(=O)N2CCC(F)(F)C2)c(=O)n(-c2ccccc2)n1C", + "Cc1c(C(=O)N2CCCCC2)nnn1-c1ccc(OC(F)F)cc1", + "CCc1nc(N)n(CC(=O)NCc2ccc(F)cc2F)c(=O)c1C", + "CC(C)NC(=O)N1CCCC1c1nc(-c2ccc(F)cc2F)no1", + "COc1ccc(F)c(C(=O)NC[C@H]2CC[C@@H](c3n[nH]c(C)n3)O2)c1F", + "Cc1c(C(=O)Nc2ccc(OC(F)F)nc2)cnn1C1CCOCC1", + "CCc1nc(N2CC3CN(c4ncc(F)cn4)CC3C2)[nH]c(=O)c1F", + "Cc1nc(N2CCN(c3ncnc(C4CC4)c3F)CC2)[nH]c(=O)c1F", + "Cc1cnn(CC2CN(Cc3ccc(C(F)(F)F)cc3)C2)c1", + "FC(F)(F)c1ccn(-c2ccc(CNC3CCOCC3)cc2)n1", + "Cn1nccc1-c1ccc(CCNC(=O)CCC(F)(F)F)cc1", + "Cc1nccn1CC1CN(Cc2ccc(OC(F)(F)F)cc2)C1", + "O=C(C1CC1)N1CCC2CN(c3ccc(C(F)(F)F)cn3)CC21", + "OCCN1CCN(c2ccnc3cc(C(F)(F)F)ccc23)CC1", + "O=C1CN(C(=O)C2CCN(CC(F)(F)F)CC2)c2ccccc2N1", + "O=C(NC1CCN(c2cccc(OC(F)(F)F)c2)C1=O)N1CCCCO1", + "O=C(CCc1nc(-c2ccoc2)no1)N1CCCC(O)(C(F)(F)F)CC1", + "O=S(=O)(Nc1cnn(CC2CCCCO2)c1)c1ccc(OC(F)(F)F)cc1", + "FC(F)(F)c1ccc(-n2nnnc2CN2CCOC3(CCC3)C2)cc1", + "CN1CCn2nc(NC(=O)NCc3ccccc3C(F)(F)F)cc2C1", + "O=C(O)[C@H]1CCCN(C(=O)CC(c2ccccc2)C(F)(F)F)C1", + "O=C(O)CC1(CC(=O)Nc2ccc(C(F)(F)F)cc2)CCCC1", + "O=C(NC1CCC12CCOCC2)c1cccc(OC(F)(F)F)c1", + "NC(CNC(=O)c1c[nH]cc1-c1ccc(F)cc1)C1CC1", + "Cc1ncc(C(=O)NC2(c3cccc(F)c3)CCOCC2)[nH]1", + "CC(Oc1ccccc1F)C(=O)N1CC(Cn2ccnc2)C1", + "N#Cc1ccc(CN2CCOC(C(=O)NC3CC3)C2)c(F)c1", + "CC(=O)N1CC2CC(C)N(c3nc4ccc(F)cc4o3)C2C1", + "COc1ccc(CNc2ncnc(C3CC3)c2F)c(OC)c1", + "CN(CC1CN(c2nc3ccc(F)cc3o2)C1)C(=O)C1CC1", + "Nc1cc(C2CCN(C(=O)Cc3cccc(F)c3)CC2)no1", + "CC(C)CNC(=O)Cn1cnc(-c2ccc(F)cc2)cc1=O", + "CCc1ncnc(OC2CCN(C(=O)Cc3ccsc3)C2)c1F", + "CC1CCCCN1C(=O)CSc1nnc(-c2ccc(F)cc2)o1", + "Cc1cc(S(=O)(=O)N2CCN(c3ccccn3)CC2)ccc1F", + "COc1cncc(OC2CCN(S(=O)(=O)c3cc(F)ccc3OC)C2)n1", + "Cc1cc(=O)n(CC(=O)N2CCC(Oc3ncc(F)cn3)CC2)cn1", + "CCc1ncnc(N2CCN(c3ncnc4cc[nH]c34)CC2)c1F", + "CCc1ncnc(N2CCCN(c3nccc(C#N)n3)CC2)c1F", + "CC(O)(CNC(=O)Cc1ccc(F)cc1)Cc1ccsc1", + "O=C(C1CC=CCC1)N1CC(S(=O)(=O)c2ccc(F)cc2)C1", + "CC(O)(CNC(=O)COc1ccccc1F)Cc1ccsc1", + "CC(C)(CNC(=O)CSc1ccc(F)cc1)c1ccsc1", + "CSc1ccc(Sc2ccc(F)cc2CN(C)C)cc1", + "CN1Cc2c(N)cccc2C(c2ccccc2)C1", + "Cc1ccc2nc(C)c(C(=O)NCC3CC3)cc2c1", + "CC(C)(C)NC(=O)c1cccc(-c2ccncc2)c1", + "O=C(NC1CCNCC1)c1ccc2ccccc2c1", + "CN1C[C@H](CO)C=C2c3cccc4[nH]cc(c34)C[C@H]21", + "Cc1ccccc1CNC(=O)c1cn(C)c(C)cc1=O", + "CC(=O)N1CC(C(=O)N2C3CCC2c2ccccc23)C1", + "Cc1ccoc1C(=O)NCC1Cc2ccccc2CN1", + "CCc1ocnc1C(=O)N1CC(C)Cc2ccccc21", + "COc1ccc2nc(C(=O)N3CCCCC3)ccc2c1", + "CCN(C(=O)c1ccc2cccnc2c1)C1CCOC1", + "Cc1cc(C(=O)NC2(C)CCCc3ccccc32)no1", + "Cc1cc(C(=O)N2CCC(Cc3ccccc3)C2)no1", + "O=C(c1ccc(OCCCc2cnc[nH]2)cc1)C1CC1", + "CCC(C)C1NC(=O)c2c1n(C)c1ccccc1c2=O", + "Cc1ccc([C@H]2N[C@@H](Cc3ccccc3)C(=O)N2C)o1", + "CC1(NC(=O)c2cnc(-c3ccccc3)s2)CCOCC1", + "Cc1cccc(C2CCCN2C(=O)c2csc(=O)[nH]2)c1C", + "Cc1ccc(CNC(=O)NC2c3ccccc3CC2O)s1", + "O=C(Nc1cccc(OCc2cscn2)c1)C1CCCC1", + "CS(=O)(=O)c1ccccc1N1CCCC1c1cccnc1", + "O=C(Cc1cccnc1)N1CCSC(c2ccco2)CC1", + "O=C(NC(c1cccnc1)C1CCOCC1)c1ccsc1", + "COc1cccc(NC(=O)NCC2(c3cccs3)CC2)c1", + "COc1cccc(NC(=O)N2CCC(c3cccs3)C2)c1", + "Cc1ccc(S(=O)(=O)N2CCc3ccc(N)cc3C2)cc1", + "COC1(CNC(=O)Nc2cccs2)Cc2ccccc2C1", + "O=C(Cc1ccccc1)NCCCNC(=O)c1cccs1", + "Cc1ccc(C(=O)NCCNC(=O)c2cccs2)cc1C", + "CCc1ccc(/C(C)=N/NC(=O)C(O)c2ccccc2)s1", + "O=C(NCC1(c2ccsc2)CC1)c1noc2c1CCCC2", + "CNC(=O)c1ccsc1NC(=O)Cc1ccc(C)cc1C", + "CCOC(=O)c1cc(-c2ccccc2)sc1/N=C/N(C)C", + "Cn1cccc(C(=O)NC2(c3cccs3)CCCC2)c1=O", + "O=C(NCc1cccs1)NCC1Cc2ccccc2CO1", + "CCc1ccc(C(=O)NCCNC(=O)c2cccs2)cc1", + "CCOc1ccc(-c2nc(NC(=O)C3CC3)sc2C)cc1", + "CCOC(=O)c1c(NC(=S)Nc2ccccc2)sc(C)c1C", + "CCc1csc(-c2ccc(S(=O)(=O)NC(CC)c3cccs3)s2)n1", + "CC(C)Oc1ccccc1NC(=O)c1ccn(C)c(=O)c1", + "CCOc1ccc(C(=O)Nc2c(C)ccn(C)c2=O)cc1", + "CC1(C)Oc2ccc(C#N)cc2[C@@H](N2CCCC2=O)[C@@H]1O", + "CC1CCCCN1C(=O)Cn1c(=O)sc2ccccc2c1=O", + "COc1ccccc1S(=O)(=O)N[C@@H]1Cc2ccccc2[C@H]1N", + "Cc1cccnc1CNS(=O)(=O)c1ccc2c(c1)CC(C)O2", + "Cc1nc(S(=O)(=O)N2CCCC3CC32)c(-c2ccccc2)o1", + "COc1c(C)cccc1C(=O)NCCNC(=O)c1cccs1", + "CCOc1ccccc1OCC(=O)N/N=C(\\C)c1cccs1", + "CC(=O)N1CCN(S(=O)(=O)c2cccc3ccccc23)CC1", + "Cn1cccc(C(=O)NCC2(O)CCCc3sccc32)c1=O", + "COc1ccccc1CC(=O)N1CCC(Oc2nccs2)C1", + "CCOC(=O)c1sc(NC(=O)CCc2ccccc2)nc1C", + "Cc1ccc(C)c(S(=O)(=O)N2CC(Oc3ccncc3)C2)c1", + "O=C(c1cc(C2CC2)on1)N1CCC(Oc2ccsc2)CC1", + "Cc1ccc(S(=O)(=O)N2CC(Oc3cccnc3)C2)cc1C", + "CNC(=O)Cc1ccc(NS(=O)(=O)Cc2ccccc2)cc1", + "Cc1cccc2sc(NC(=O)C3CCCCC3C(=O)O)nc12", + "COCCNC(=O)Cc1ccc(NC(=O)c2ccsc2)cc1", + "CCOC(=O)c1c(NC(=O)c2cccnc2)sc(C)c1CC", + "O=C(O)CCN(C(=O)c1cccc2scnc12)C1CCOCC1", + "COc1ccc(C)cc1S(=O)(=O)Nc1ccc(NC(C)=O)cc1", + "CCc1ccc(S(=O)(=O)N[C@@H](C)c2cccnc2)cc1C(=O)O", + "COCc1ncsc1C(=O)N1CC(C)Oc2ccc(OC)cc21", + "CCc1ccccc1S(=O)(=O)N(CC(=O)O)Cc1cccnc1", + "Cc1nc(-c2ccco2)ccc1C(=O)N1CCC(S(C)(=O)=O)C1", + "CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O", + "CCc1c(C(=O)NN2C(=O)C3C4CCC(O4)C3C2=O)csc1C", + "COc1cc(OC)c(OC)cc1/C=N/NC(=O)Cc1cccs1", + "CCOc1ncccc1C(=O)Nc1sc(C)c(C)c1C(=O)OC", + "COc1cc(/C=N/NC(=O)c2sccc2C)cc(OC)c1OC", + "Cc1cc(C(=O)Nc2ccc(N3CCCS3(=O)=O)cc2)c(C)o1", + "COc1cc(C(=O)N/N=C/c2ccsc2C)cc(OC)c1OC", + "COC(=O)c1ccc(N2C(=O)CC(N3CCSCC3)C2=O)cc1", + "O=C(NC(Cc1c[nH]c2ccccc12)C(=O)O)C1CCS(=O)(=O)C1", + "CCOC(=O)Cc1csc(NC(=O)COc2ccc(OC)cc2)n1", + "COc1cccc(C(=O)N[C@H]2C[C@@](N)(C(=O)O)[C@@H]3[C@@H](C(=O)O)[C@@H]32)c1", + "CC1(C)S[C@@H]2[C@H](NC(=O)C(c3ccccc3)S(=O)(=O)O)C(=O)N2[C@H]1C(=O)O", + "CC1(C)CC1C(=O)NCc1csc(-c2ccccc2)n1", + "O=c1cccc2n1CC1CC2CN(Cc2cccs2)C1", + "CSc1nc2c(c(=O)n1-c1cc(C)cc(C)c1)SC(C)C2", + "Cc1ccc(CSCC(=O)N/N=C/c2sccc2C)cc1", + "CCC(C)c1ccccc1NC(=S)NC(=O)c1cccs1", + "CSc1nc2c(c(=O)n1CCc1ccccc1)SC(C)C2", + "O=C(CCSc1nc(-c2ccccc2)cs1)N1CCCC1", + "O=C1NCCCCC1Nc1ccnc(-c2ccccc2)n1", + "Cc1ccccc1C1CCN(C(=O)c2nccnc2N)C1", + "CN(C)c1cccc(C(=O)Nc2nccnc2C2CC2)c1", + "Cn1ccc(CNC(=O)N2C3CCC2c2ccccc23)n1", + "O=C(NCc1nncn1-c1ccccc1)C1CC12CCC2", + "O=C(Nc1cnc(-c2ccccc2)nc1)C1CCNCC1", + "CC1(NC(=O)Nc2cnc(-c3ccccc3)nc2)CCC1", + "O=C(Nc1nnc(C2CCOCC2)s1)N1Cc2ccccc2C1", + "CC(C)(NS(C)(=O)=O)c1cn(-c2cccc3ccccc23)nn1", + "C=CCNC(=O)CNC(=O)c1cccc(-n2ccnc2SC)c1", + "CCc1cc(=O)n2c(n1)SCC2CC(=O)NCc1ccncc1", + "Cc1nc2n(c(=O)c1C)C(CC(=O)NCc1ccccn1)CS2", + "CCc1nnc(NC(=O)C2CC(=O)N(c3cccc(C)c3)C2)s1", + "CC(=O)Nc1c2c(nn1CC(=O)NCc1ccccc1)CSC2", + "CCC(=O)N1c2ccccc2-c2nnc(SC)nc2OC1CC", + "Cc1ccccc1CSc1nc2c(c(=O)n(C)c(=O)n2C)n1C", + "Cc1nnc(N2CC(NC(=O)C3CCc4ccccc4O3)C2)s1", + "Cc1noc(C)c1CC(=O)NCC(c1cccs1)n1cccn1", + "Cc1cc(C)n(C(CNC(=O)Nc2cccs2)c2ccco2)n1", + "Cc1nnc(NC(=O)C2CC(=O)N(C(C)c3ccccc3)C2)s1", + "CCN(CC)C(=O)Cn1nc(-c2cccs2)c2sc(C)nc2c1=O", + "Cn1c(=O)[nH]cc(C(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)c1=O", + "COc1cccn2ncc(C(=O)N3CCN(C4CC4)C(=O)C3)c12", + "Cn1cc(C2CC(C(=O)O)CN(C(=O)c3ccncc3)C2)cn1", + "O=C(c1cncc(O)c1)N1CCCCC1c1noc(C2CC2)n1", + "O=C(NC1CC1)N1CCOC(c2noc(-c3ccccc3)n2)C1", + "O=C(O)[C@H]1CN(C(=O)CCn2ccnn2)C[C@@H]1c1ccccc1", + "CCc1nocc1CN(C)C(=O)c1ccc2[nH]c(=O)n(C)c2c1", + "CC(=O)Nc1ccc(Oc2ccc(NC(C)=O)c(N)c2)cc1N", + "Cc1cc(Nc2ccccc2C(=O)O)nc(N2CCOCC2)n1", + "O=c1oc2ccccc2c2c1nnn2CCCN1CCOCC1", + "CC(C)c1nnc2n1CCN(C(=O)c1ccc3c(c1)OCO3)C2", + "O=C(CNC(=O)c1ccccc1)Nc1cnn(C2CCOC2)c1", + "COCCNC(=O)c1nccnc1NC(=O)c1ccc(C)cc1", + "COc1ccccc1OCC(=O)NC1CN(c2cnccn2)C1", + "Cc1cc(N(C)C)nc(CNC(=O)c2ccc3c(c2)OCO3)n1", + "O=C(COc1ccccc1)Nc1cnc(N2CCOCC2)nc1", + "Cc1noc(C)c1CC(=O)NCCn1cc(-c2ccoc2)cn1", + "Cc1ccc(OC2CCN(C(=O)c3cccn(C)c3=O)C2)nn1", + "CCOC(=O)CCc1c(C)[nH]n(-c2nc3ccccc3[nH]2)c1=O", + "O=C(C1CC1)N1CCc2ccc(S(=O)(=O)NCc3ccn[nH]3)cc21", + "CCn1ncn2cc(S(=O)(=O)Nc3cccc(C)c3C)cc2c1=O", + "CC(=O)NC1=NN(C(C)=O)C2(S1)C(=O)N(C)c1c(C)cc(C)cc12", + "Cn1cc(S(=O)(=O)Nc2ccc3c(c2)N(C(=O)C2CC2)CC3)cn1", + "CCn1ncn2cc(S(=O)(=O)NC(C)c3ccccc3)cc2c1=O", + "Cc1nn(C)c(C)c1C(=O)Nc1ccc(C(=O)NCC(=O)O)cc1", + "O=C(Nc1cnn(CC(=O)N2CCOCC2)c1)c1cccc(O)c1", + "O=C(O)Cn1cc(C(=O)N2CCC(OCc3ccccc3)C2)nn1", + "Cc1cc(OC2CN(C(=O)c3ccc(=O)n(C)n3)C2)cc(=O)n1C", + "Cc1nc(CN2CCC(c3nnc(-c4ccsc4)o3)CC2)cs1", + "CC(C)c1ccc2ncnc(NCc3nccc(N)n3)c2c1", + "Cc1cc(NCc2nnc(-c3ccccc3)n2C)nc(C)n1", + "Cc1cc(Nc2c(C)nn(C)c2C)nc(-c2cccnc2)n1", + "Cc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1CN", + "Cn1nc(C2CCCOC2)cc1NC(=O)c1nccn2ccnc12", + "Cc1cnn(C2CCN(C(=O)c3ccnc4[nH]c(=O)[nH]c34)CC2)c1", + "COc1ncccc1CNC(=O)Nc1cnc2c(c1)c(C)nn2C", + "Cc1ncncc1C(=O)N1CCN(c2ncccc2C(N)=O)CC1", + "COCCNc1nc(Nc2ccc(OC)cc2)c2nccnc2n1", + "CCNC(=O)c1cnn(-c2ccc(-c3nc(CC)no3)cn2)c1C", + "CC(C)NC(=O)Cc1nnc2cc(-c3nc(C4CC4)no3)ccn12", + "COc1cnc(OC2CCN(c3ccc4nccn4n3)CC2)nc1", + "O=C(CN1C(=O)CCC1=O)N1CCN(c2ncnc3[nH]ccc23)CC1", + "Cc1cc(N2CC3CN(c4ncnc5nc[nH]c45)CC3C2)ncn1", + "COc1cc2ccc(=O)oc2c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O", + "COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c2oc(=O)ccc2c1O", + "Cc1ccc(S(=O)(=O)c2c(C)cc(C)cc2C)cc1", + "C=CC(C)(C)c1c(OC)oc2cccc(C)c2c1=O", + "CC1CCC/C=C/C(=O)c2c(O)cc(O)cc2CC(=O)O1", + "COc1c2c(cc3oc(C)cc(=O)c13)O[C@H](C(C)(C)O)C2", + "C=C(C)[C@@H](O)Cc1c(OC)cc2oc(=O)ccc2c1OC", + "COc1c2c(cc3oc(CO)cc(=O)c13)O[C@H](C(C)(C)O)C2", + "Cc1cccc2oc(=O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c12", + "Cc1cc(=O)c2c(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2o1", + "CN(C)CCC(c1ccc(Br)cc1)c1ccccn1", + "CCN1CCn2c3c(c4cc(Br)ccc42)CCCC31", + "CC(=O)n1cc(C[C@H]2CCCN2C)c2cc(Br)ccc21", + "C/C(=N\\NC(=O)C1C2CCCCC21)c1ccc(Br)cc1", + "Brc1ccccc1CN1CCN(Cc2ccco2)CC1", + "Cc1ccc(Br)c(S(=O)(=O)N(C)C2CCCc3nc(C)sc32)c1", + "Brc1ccc(CCN2CCN(c3ccncn3)CC2)cc1", + "Brc1cnn(C2CC3CCC(C2)N3Cc2ccncc2)c1", + "Brc1ccc2ncnc(N3CCN(C4CCC4)CC3)c2c1", + "CCN1CCc2c(sc(NC(=S)NC(=O)c3c(Br)cnn3C)c2C(N)=O)C1", + "Cc1noc(C)c1CN1CCN(c2cccc(Cl)c2Cl)CC1", + "O=C1CCC[C@H](C(=O)N2CCN(c3c(Cl)cccc3Cl)CC2)N1", + "Cc1nc(C)n(C(Oc2ccc(Cl)cc2Cl)C(=O)C(C)(C)C)n1", + "C[C@@H]1CN(c2ncc(-c3cccc(Cl)c3Cl)c(N)n2)C[C@H](C)N1", + "CC1(N)CCN(c2cnc(-c3cccc(Cl)c3Cl)c(N)n2)CC1", + "CCOC(=O)C1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)CC1", + "O=C(NC1CCC(F)(F)CC1)NC1CCOc2c(Cl)cccc21", + "Cn1c(CNC(=O)N2CCC(F)(F)C(CO)C2)nc2cccc(Cl)c21", + "CSC1CC2CCC(C1)N2C(=O)Cc1c(F)cccc1Cl", + "Cc1nc2c(o1)CCCC2N[C@@H](C)c1ccccc1Cl", + "CN(C)CCOC(c1ccc(Cl)cc1)c1ccccn1", + "Cc1c(N2[C@@H]3CC[C@H]2CC(C)(O)C3)ccc(C#N)c1Cl", + "O=C1CC(C(=O)N2CCCC2c2ccc(Cl)cc2)CCN1", + "CC1CN(Cc2cc(-c3ccc(Cl)cc3)no2)C(C)CO1", + "CCn1cc(-c2ccc(Cl)cc2)cc1C(=O)NCCOC", + "COCCCNC(=O)Cc1cccn1-c1cccc(Cl)c1", + "O=C1CC(N2CCCCCC2)C(=O)N1c1ccc(Cl)cc1", + "CC(C)(C)NC(=O)CSCc1cc(-c2ccc(Cl)cc2)no1", + "CC(O)(CNC(=O)NCc1ccc(Cl)cc1)Cc1ccsc1", + "COC(C)(CNC(=O)NCc1cccs1)c1cccc(Cl)c1", + "Cc1ccc(Cl)cc1S(=O)(=O)NC1CCN(Cc2ccsc2)C1", + "COCCCN(C(=O)CCl)c1nc(-c2ccc(OC)cc2)cs1", + "CC1(C)COCCN1C(=O)CCn1c(=O)oc2cc(Cl)ccc21", + "COC(=O)C1=NN(C(=O)c2cccc(Cl)c2)C(O)(C(C)(C)C)C1", + "COC(C)(CNC(=O)CN1C(=O)CCC1=O)c1cccc(Cl)c1", + "CCOc1cc(CNCc2ccco2)cc(Cl)c1OCC(N)=O", + "Cc1nnc(-c2cccc(Cl)c2)nc1N1CCC(C)CC1", + "Clc1ccc2nc(N3CCN(C4CCC4)CC3)cnc2c1", + "N#Cc1cnc(N2CC(N3CC4CCCC4C3)C2)c(Cl)c1", + "Clc1cnn(C2CC3CCC(C2)N3Cc2cccnc2)c1", + "O=C(NCc1cn2cc(Cl)ccc2n1)C1CC12CCNCC2", + "Clc1cccc(-c2nnc(NC3CCN(C4CC4)CC3)o2)c1", + "CC(c1ccc(Cl)cc1)N(C)C(=O)C1CCc2n[nH]nc2C1", + "CCc1cnc(OC2CCN(c3ncccc3Cl)CC2)nc1", + "Cn1ncc(Cl)c1C(=O)N1CCN(Cc2ccccc2)CC1", + "Cc1ccc(OCC2CCN(c3ccncc3Cl)CC2)nn1", + "CCc1cc(=O)nc(N2CCN(c3ccccc3Cl)CC2)[nH]1", + "Cc1cnc(OCC2CCCN(c3ccncc3Cl)C2)nc1", + "Cc1cccc(OCC2CCCN(c3ncc(Cl)cn3)C2)n1", + "Cc1[nH]c(N2CCN(c3cccc(Cl)c3)CC2)nc(=O)c1C", + "Cc1nc(C(=O)NC2CCCCC2)nn1-c1cccc(Cl)c1", + "CCn1nc(C)c(/C=N/NC(=O)Cc2ccc(Cl)cc2)c1C", + "Cc1cc(Cl)ccc1OCC(=O)Nc1cn[nH]c1C1CCNC1", + "O=C(O)Cn1cc(CCN2CCCC2c2cccc(Cl)c2)nn1", + "CC(=O)NC1CCCN(Cc2nc(-c3ccc(Cl)cc3)no2)C1", + "Cc1nc([C@@H]2CC[C@H](CNC(=O)Cc3ccccc3Cl)O2)n[nH]1", + "Cc1c(/C=N/NC(=O)C(C)(C)Oc2ccc(Cl)cc2)cnn1C", + "CC(C)c1nnc2n1CCN(C(=O)COc1cccc(Cl)c1)C2", + "Cc1cc(CNC(=O)COc2ccc(Cl)cc2)nc(N(C)C)n1", + "COc1nn(C)cc1C(=O)N1CCN(c2ccccc2Cl)CC1", + "Cc1noc(C)c1C(=O)N1C2CCC1CC(n1cc(Cl)cn1)C2", + "CCCNC(=O)CSc1cc(NCc2ccc(Cl)cc2)ncn1", + "CC(C)c1c(NCc2cnnn2C)cnn1-c1ccccc1Cl", + "CN(C)CCCNc1ncnc2c1cnn2-c1ccc(Cl)cc1", + "CC(C)n1cnc2c(Nc3cccc(Cl)c3)nc(NCCO)nc21", + "C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1nc(Cl)nc2[nH]ccc12", + "O=C(NCCc1nc2ccccc2[nH]1)C1CCCC(F)(F)C1", + "O=C1CCC[C@H](C(=O)N2CCN(c3cccc(F)c3F)CC2)N1", + "Cc1noc(C(NC(=O)C(C)c2c(F)cccc2F)C(C)C)n1", + "Cc1nc(S(=O)(=O)N2CCSC(c3cc(F)ccc3F)CC2)cn1C", + "CC(C)(C)NC(=O)C1CCN(c2nc3c(F)cc(F)cc3s2)C1", + "O=C(C1CC1)N1CCN(Cc2ccc(C(F)(F)F)cc2)CC1", + "O=C(Cc1cc(C(F)(F)F)ccn1)N1CC(C2CCOCC2)C1", + "Cc1nc(C(F)(F)F)ccc1C(=O)N1CCC(O)C12CCCC2", + "O=C(NC1CC1)C1CN(Cc2cccc(C(F)(F)F)c2)CCO1", + "O=C(O)C(CNC(=O)N1CCC(C(F)(F)F)CC1)c1ccccc1", + "CN(Cc1ccc(OC(F)(F)F)cc1)C(=O)[C@H]1C[C@H]2OCC[C@H]2N1", + "CCC1=NN(C(=O)COc2cc(C)cc(C)c2)C(O)(C(F)(F)F)C1", + "O=C(NCc1ccc(OCC(F)(F)F)nc1)C1CC12CCS(=O)(=O)CC2", + "Cn1cnc2cc(C(=O)NC3CCN(CC(F)(F)F)CC3)ccc21", + "Fc1cccnc1OC1CCN(Cc2cnn(CC(F)F)c2)CC1", + "Cn1c(C(F)(F)F)nn(C2CCN(Cc3ccccc3)CC2)c1=O", + "O=C1CNC(=O)N1CCN1CCN(c2cccc(C(F)(F)F)c2)CC1", + "C[C@H]1CCN1c1nc(N2C[C@@H]3C(CC(=O)O)[C@@H]3C2)cc(C(F)(F)F)n1", + "CN1CC2(CC3CCC(C2)N3c2nccc(C(F)(F)F)n2)OCC1=O", + "C[C@]1(O)CCN(c2nc(N3C[C@H](O)[C@@H](O)C3)cc(C(F)(F)F)c2C#N)C1", + "CC1=C(C(=O)OC(C)C)C(c2ccccc2F)NC(=O)N1C", + "Cn1ncc2c1CCCN(C(=O)NCc1ccc(F)cc1)C2", + "CC1CN(C2CC2)CC1NC(=O)c1ncc2c(F)cccn12", + "Cc1nccn1-c1ccc(F)cc1CNC(=O)N1CCCC1", + "Cc1c(F)cccc1-n1nnc(C(=O)N2CCCCC2)c1C", + "CC(=O)N(C)C1CCN(c2ncnc3cc(F)ccc23)CC1", + "COc1ccc(CN2CCN(c3ncccn3)CC2)cc1F", + "Cc1cc(C)nc(N2CCC(COc3ccc(F)cn3)C2)n1", + "Cc1cc(CCC(=O)N2CC(Cn3ccnn3)C2)ccc1F", + "Cc1cnccc1OCC1CCN(c2ncncc2F)CC1", + "Cn1c(C(C)(C)N)nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O", + "Cc1cc(C)n(-c2ccc(NC(=O)N3CCSCC3)cc2F)n1", + "CCNC(=O)N1CCCC(c2nnc(-c3ccccc3F)s2)C1", + "CSc1ncc(C)c(N2CCN(c3ccc(F)cc3)CC2)n1", + "Cc1c(C(C)NCc2cnn(C)c2)nnn1-c1ccc(F)cc1", + "Cc1ncnc(N2CCN(C(=O)c3cc(C4CC4)[nH]n3)CC2)c1F", + "Cn1cnc(N2CCN(c3ncnc(C4CC4)c3F)CC2)cc1=O", + "Cc1nnnn1-c1ccc(C(=O)N2CCCC2C(=O)N(C)C)c(F)c1", + "COc1ccccc1N1CCN(C(=O)c2c(I)cnn2C)CC1", + "N#CC1(CC(=O)N2CCC(Nc3ccccc3)C2)CC1", + "O=C(c1c[nH]c2cccnc12)N1CCCC1C1CCC1", + "CCC1Cc2ccccc2CN1C(=O)c1cc(C)[nH]n1", + "O=C(c1cccn1Cc1ccccc1)N1CCNCC1", + "Cc1[nH]ncc1C(=O)N1CCC(c2ccccc2)CC1", + "O=C(NCCc1ccc2ncccc2c1)N1CCCC1", + "c1ccc2c(c1)CCC2Cc1nc(C2CCCN2)no1", + "O[C@H]1CCCC[C@@H]1Nc1ccnc(-c2ccccc2)n1", + "CN1CCN(C(=O)Cc2cccc3ncccc23)CC1", + "Cc1ccc(NC(=O)[C@H]2C[C@@H]2c2cncn2C)cc1C", + "Cc1cc(C)n(CCC(=O)N2CCc3ccccc32)n1", + "CC1CC1NC(=O)CCCc1nc2ccccc2c(=O)[nH]1", + "CCc1nocc1CNc1ccc2c(c1)CCCC(=O)N2", + "Nc1noc2cc(CNC(=O)C3CC34CCCC4)ccc12", + "CCc1nn(C)cc1C(=O)NC1c2ccccc2CC1O", + "COc1cccc(C(C)C(=O)N2CCc3[nH]ncc3C2)c1", + "Cc1cc(NC(=O)N2CCC(c3ccccc3C)C2)no1", + "CCn1cc(NC(=O)N[C@@H](C)c2ccccc2)ccc1=O", + "Cc1noc(C)c1C(=O)N1C[C@@H](N)[C@H](c2ccccc2)C1", + "COCc1ccc(-c2noc([C@@H]3C[C@H](N)[C@H]4C[C@H]43)n2)cc1", + "CC(C)(C)C(=O)Nc1ccc(-c2cc(CO)ccn2)cn1", + "Cc1cc(CNC(=O)N2CCCC2c2ccccc2)no1", + "CNC(=O)c1ccc(NC(=O)C(N)Cc2cccs2)c(C)c1", + "NC(=O)C1CCCCC1NC(=O)Cc1nsc2ccccc12", + "Cc1nc(COc2cccc(C(=O)NC3CCNC3)c2)cs1", + "CC(NC(=O)N1CCOCC1)c1nc(-c2ccccc2)cs1", + "Cc1ccc(-c2ncccc2NC(=O)N2CCCC2CO)s1", + "NS(=O)(=O)c1cccnc1NCC1(c2ccccc2)CCC1", + "Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2)cc1", + "CCNC(=O)c1nc(C(=O)NC(C)c2ccc(C)cc2)cs1", + "O=S(=O)(C1CC1)N1CCC(c2ccc3cccnc3n2)CC1", + "Cc1cc(OC2CCCN(C(=O)c3cccs3)C2)nc(C)n1", + "Cc1nccc(OC2CCCN(C(=O)Cc3ccsc3)C2)n1", + "O=C(NCc1ccnc(-c2cccs2)c1)NC1CCOCC1", + "COc1cccc(C(=O)NCC2CCCN2c2nccs2)c1", + "CCN(CC)C(=O)CSc1nc(=O)cc(-c2ccccc2)[nH]1", + "CC(=O)N1CCC(C(=O)Nc2nc3c(C)cccc3s2)CC1", + "O=S(=O)(CCc1ccccc1)NC1CN(c2ccccn2)C1", + "CSc1ccccc1C(=O)Nc1cnn(C2CCOCC2)c1", + "Cc1cccc(CC(=O)N2CCC(Oc3nncs3)CC2)c1", + "O=C(C1CC1)N1CCN(Cc2nc(-c3ccco3)cs2)CC1", + "Nc1ccc(S(=O)(=O)N2CCCCC2c2cccnc2)cc1", + "CC(C)(C)c1ccc(NC(=O)CSc2nccc(=O)[nH]2)cc1", + "COCC(=O)Nc1c2c(nn1-c1ccc(C)cc1C)CSC2", + "COc1ccccc1NC(=O)CCSc1nc(C)cc(C)n1", + "Cc1nc(Nc2ccc(S(C)(=O)=O)cc2)cc(C2CCC2)n1", + "Cc1cccc(C(=O)Nc2ncc(CN3CCOCC3)s2)c1", + "CCc1cc(Nc2ccc(S(C)(=O)=O)cc2)nc(C2CC2)n1", + "CCc1c(C)sc(NC(=O)Nc2ccc(C)cc2)c1C(N)=O", + "CC(=O)NCC(=O)NCc1sc(-c2ccccc2C)nc1C", + "CC(C(=O)NCCc1cccs1)n1nc(C2CC2)ccc1=O", + "Nc1nc2sc3c(c2cc1C(=O)N1CCOCC1)CCCC3", + "CC(=O)Nc1ccc2nc(NC(=O)C3CCCCC3)sc2c1", + "Cc1ccccc1-c1noc(CCC(=O)N2CCOCC2)n1", + "Cc1n[nH]c(C)c1CC(=O)NC(Cc1ccccc1)C(=O)O", + "Cc1cn(C)nc1CN1CCOc2c(cccc2C(=O)O)C1", + "CC(C)n1cc(C(=O)N2CCOc3cc(O)ccc3C2)cn1", + "COCc1nc(OC)cc(N2CC(O)(c3ccccc3)C2)n1", + "COC(=O)C1CCn2c(Cc3ccccc3OC)nnc2C1", + "CCOc1ccc(-c2noc([C@]34CNC[C@H]3COC4)n2)cc1", + "CCc1onc(C)c1NC(=O)N1CCc2ccc(O)cc2C1", + "O=c1cc(C2CCN(C[C@@H](O)c3ccccc3)C2)[nH]c(=O)[nH]1", + "CC1COC(CO)CN1C(=O)c1ccc(-c2cn[nH]c2)cc1", + "O=C(c1cc(-c2ccoc2)n[nH]1)N1CC(C2CCOCC2)C1", + "CC1(C(=O)O)CCCN(C(=O)Cc2cnn3ccccc23)C1", + "Cn1cc([C@H]2CCO[C@H]2C(=O)NOCc2ccccc2)cn1", + "CC1(C)CC(NC(=O)c2cc(-c3ccccc3O)n[nH]2)CO1", + "COc1ccc(NC(=O)C2CN(C)CCO2)c2cccnc12", + "COc1cc(CNC(=O)N2CCOCC2)c2ccccc2n1", + "c1ccc2c(c1)OCC(c1noc(CC3CCNCC3)n1)O2", + "COc1ccc(NC(C)=O)cc1NC(=O)CCn1cccc1", + "O=C(NCc1cncc(-c2ccoc2)c1)NC1CCOCC1", + "COc1cc(=O)n2c(c1C(=O)NCCn1cccc1)CCC2", + "CCCc1ccc(C(=O)N2CC(N3C(=O)CNC3=O)C2)cc1", + "COc1ccc(NC(=O)c2cn3c(n2)CCCC3)c(OC)c1", + "Cc1ccccc1Cn1ccc(NC(=O)CCCC(=O)O)n1", + "COc1cccc(CNCc2cccnc2)c1OCC(N)=O", + "O=C(NCc1cccnc1-c1ccco1)NC1CCOCC1", + "CCOc1ncccc1CN(C)C(=O)c1ccc(OC)nc1", + "COc1ccc(CCNC(=O)c2cncc(C)n2)cc1OC", + "Cc1cc(C)n(CC(C)NC(=O)c2ccc3c(c2)OCO3)n1", + "Nc1cc(C2CCN(C(=O)COc3ccccc3)CC2)no1", + "N#CC1CCN(C(=O)c2cccnc2OC2CCOC2)CC1", + "COc1ccc(CCNC(=O)Cn2cncc(C)c2=O)cc1", + "O=C(c1ccco1)N1CCC(Cc2nc(C3CC3)no2)CC1", + "CCCOc1ccc(CNC(=O)c2cnc(OC)nc2)cc1", + "COc1ccc(CCNC(=O)Cn2nc(C)ccc2=O)cc1", + "COc1cc(N2CCc3cc(OC)c(OC)cc3C2)ncn1", + "COc1cn(CC(=O)NCCc2ccccn2)c(C)cc1=O", + "O=C(NCCn1cccc1)c1ccc(OC2CCOC2)nc1", + "COc1ccc(CNC(=O)C(C)n2nc(C)ccc2=O)cc1", + "COc1ccccc1CCNC(=O)Cn1cnc(C)cc1=O", + "Cc1cc(NC(=O)c2ccc3c(c2)OCCO3)n(C(C)C)n1", + "O=C(NCC(O)c1ccc(-n2cccn2)cc1)C1CCOC1", + "O=C(C[C@H]1NCCC[C@@H]1O)Cn1cnc2ccccc2c1=O", + "O=C(c1ncsc1Nc1ccccc1)N1C[C@H](CO)[C@@H](CO)C1", + "CCOC(=O)c1sc(NC(=O)c2ccc(N(C)C)cc2)nc1C", + "CC1(C)CC(NC(=O)c2ccnc3ccncc23)CCS1(=O)=O", + "Cc1cccn2cc(CC(=O)N3C[C@@H]4CS(=O)(=O)C[C@@H]4C3)nc12", + "NC(=O)C1(O)CCN(C(=O)CCc2nc3ccccc3s2)CC1", + "O=C(NCC1CCCS(=O)(=O)C1)c1ccnn1-c1ccccc1", + "CCS(=O)(=O)N1CCN(C(=O)c2nccc3ccccc23)CC1", + "CCC(=O)N1CCN(S(=O)(=O)c2cccc3cnccc23)CC1", + "O=C(Nc1nc2c(s1)CCCC2)c1coc(C2CCOCC2)n1", + "Cc1ccc(C)c(N(CC(=O)Nc2cccnc2)S(C)(=O)=O)c1", + "CCC1CCc2nc(SCC(=O)NCC(=O)O)c(C#N)cc2C1", + "CN(C)S(=O)(=O)N(CC(=O)Nc1ccccc1)c1ccccc1", + "CCOC(=O)N1CCC(n2c(=S)[nH]c3ccccc3c2=O)CC1", + "CCc1nnc(NC(=O)C2(C)COC(c3ccccc3)OC2)s1", + "Cc1ccc(N(CC(=O)NCc2ccncc2)S(C)(=O)=O)cc1", + "CC(C)(C)NS(=O)(=O)c1ccc(NC(=O)c2ccncc2)cc1", + "CCOC(=O)C1CCc2sc3ncnc(N4CCOCC4)c3c21", + "COC(=O)N1CCC(CNC(=O)c2ccc3ncsc3c2)CC1", + "Cc1cccc(C)c1OCC(=O)Nc1nnc(C2CCCO2)s1", + "CCCc1nc(C)c(C(=O)NS(=O)(=O)N2CCc3ccccc32)s1", + "O=C(O)CCN(CC1CCCO1)C(=O)c1ccc2[nH]ncc2c1", + "Cc1cc(-n2c(C)cc(C(=O)N3CCCC3C(=O)O)c2C)no1", + "Cn1cc(C(=O)NC2CCC(C(=O)O)CC2)c(-c2ccco2)n1", + "Cc1nn(C)cc1CCC(=O)N1CCc2occc2C1C(=O)O", + "CO[C@@H]1C[C@@H](COc2cccnc2)N(C(=O)c2cc(C)on2)C1", + "NC(=O)C1CN(C(=O)c2ccc(C(=O)NC3CC3)cc2)CCO1", + "CC(C)(O)C1CCCN1C(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1", + "O=C(Nc1ccccc1)N1CCC(N2C(=O)COCC2=O)CC1", + "Cc1ccc(NC(=O)COc2c(C)n(CCO)ccc2=O)nc1", + "CC(C)C[C@H](NC(=O)Cn1ncc2ccccc2c1=O)C(=O)O", + "COc1ccc(NC(=O)N2CC(CN3C(=O)CCC3=O)C2)cc1", + "O=C(O)CN1C(=O)NC2(CCN(Cc3ccccc3)CC2)C1=O", + "COc1ccc(CC(=O)NCc2nc(=O)cc(C)[nH]2)cc1OC", + "CCOc1nn(CC)cc1C(=O)Nc1ccc2c(c1)OCCO2", + "Cc1oc(-c2cccs2)nc1CC(=O)N1CCC(O)(C(N)=O)CC1", + "C=CCN(CC=C)S(=O)(=O)c1nc(C(=O)OCC)n2ccccc12", + "COc1cc(C(C)NC(=O)c2ccc(C)nn2)ccc1S(C)(=O)=O", + "CCn1nc(C)c(S(=O)(=O)N2CCc3cc(C(=O)O)ccc32)c1C", + "Cc1[nH]c(C2CCN(S(=O)(=O)c3ccccc3)CC2)nc1C(=O)O", + "CN(c1ccc(C(=O)O)cc1)S(=O)(=O)c1c2c(nn1C)CCCC2", + "CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O", + "CN(C)Cc1ccc(S(=O)(=O)n2ccc(/C=C/C(=O)NO)c2)cc1", + "CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)C3=CCC=CC3)[C@H]2SC1", + "CCOC(=O)c1cs/c(=N\\N=C\\c2ccc(OC)c(OC)c2)n1C", + "Cc1cc(C(=O)NCCN2c3ccccc3N(C)S2(=O)=O)c(C)o1", + "CCCCOc1ccc(/C=N/NC2=NC(=O)C(CC(=O)O)S2)cc1", + "Cc1ccccc1OCC(=O)N1CC(S(=O)(=O)c2nccn2C)C1", + "COC(=O)c1ccc(S(=O)(=O)NCc2cnn3c2CCCC3)cc1", + "COc1cc(NC(=O)N2CCC(Oc3nccs3)C2)cc(OC)c1", + "CC(C)(C)OC(=O)N1CCc2nc(NC(=O)c3ccoc3)sc2C1", + "Cc1nc(N2CCCC2c2ccc3c(c2)OCCO3)sc1S(N)(=O)=O", + "Cc1c(C(=O)O)sc2nc(SCC(N)=O)n(C3CCCCC3)c(=O)c12", + "Cc1cccc(Cn2cc(C(=O)O)c(S(=O)(=O)N3CCSCC3)n2)c1", + "O=C(NC1[C@H]2CN(C(=O)c3coc(=O)[nH]3)C[C@@H]12)C1CC2CCC1O2", + "N[C@H](CCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O", + "N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O", + "COC(=O)CNC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC", + "CCNC(=O)c1nn(-c2ccc(OC)c(OC)c2)c(OC)cc1=O", + "COC(=O)N1CCC(CNC(=O)c2cc(-c3ccco3)on2)CC1", + "COc1cccc(C2CCCN2S(=O)(=O)c2cnn(CC(=O)O)c2)c1", + "CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O", + "CC1(C)SC2C(NC(=O)C(N)c3ccc(O)cc3)C(=O)N2C1C(=O)O", + "COC(=O)C1CCN(C(=O)c2cc3c(=O)n(C)c(=O)n(C)c3s2)CC1", + "COC(=O)c1ccc(OC)c(S(=O)(=O)NC2CCn3nccc3C2)c1", + "CSCC[C@H](NC(=O)[C@H](C)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O", + "O=C(CCC1CCNC1)Nc1ccc(-c2nccs2)cc1", + "CCCc1nnsc1C(=O)N1CCC(c2ccccc2)C1", + "Cc1nc(NC(=O)c2ccccc2)sc1CN1CCCC1", + "O=C(NCc1ccnc(-c2ccsc2)c1)NC1CCCC1", + "CN(C)c1nc(-c2ccccc2)c(C(=O)N2CCCC2)s1", + "O=C(CSc1ncnc2ccccc12)N1CCCCCC1", + "Cc1ccc(NC(=O)Nc2nc3c(s2)CC(C)CC3)cc1", + "O=C(NCCc1cncnc1)C1(c2cccs2)CCCC1", + "CCC(C)c1ccc(NC(=O)CSc2ncccn2)cc1", + "O=C(Nc1ncc(CN2CCCCC2)s1)c1ccccc1", + "O=C(NCC(c1ccsc1)n1cccn1)C1CC=CCC1", + "CN1CCN(c2ccccc2NC(=O)c2cccs2)CC1", + "CCc1ccc(/C=N/NC(=O)c2cccc(N(C)C)c2)s1", + "Cc1cccc(NC(=O)CCSc2nc(C)cc(C)n2)c1", + "O=C(NCc1cncc(-c2cccs2)c1)NC1CCCC1", + "Cc1nc(NC(C)c2ccccc2C)c2cnn(C)c2n1", + "Cc1ccc(-c2nn(C(C)(C)C)c3ncnc(N)c23)cc1", + "Cn1ncc(-c2noc(C(C)(C)Cc3ccccc3)n2)c1N", + "CNc1ccccc1C(=O)N1CCN(c2cnccn2)CC1", + "O=C(c1ccccn1)N1CCC(c2nnc3n2CCC3)CC1", + "CCOCc1ccccc1CNc1ccc2nc(C)nn2n1", + "Cc1cnc2c(cnn2Cc2nc(C3CCCCC3)no2)c1", + "Cc1ccc(C)c(-n2ncc(NCc3noc(C)n3)c2C)c1", + "CN1CCN(c2cc3c(nn2)Oc2ccccc2N3C)CC1", + "CC(C)(C)n1nc(Cc2ccccc2O)c2c(N)ncnc21", + "COc1ncccc1NC(=O)N1CCN(c2ccccn2)CC1", + "CNC(=O)C1CCCCN1C(=O)c1cccc(-c2ncn[nH]2)c1", + "CC(NC(=O)c1ccccc1N1CCCC1=O)c1nncn1C", + "NC(=O)c1cc(C(=O)NCC(N)C2CC2)nn1-c1ccccc1", + "Cc1cc(C(=O)NCc2cccc(N3CCOCC3)n2)cnn1", + "CNC(=O)C1CCCCN1C(=O)c1ccc(-n2cnnc2)cc1", + "O=C(Nc1ccc2n[nH]nc2c1)C1CC(=O)N(C2CCCC2)C1", + "CC(C)n1ncnc1N1C(=O)CN(CCc2ccccc2)C1=O", + "Cc1nc(-c2ncccn2)[nH]c(=O)c1CC(=O)N1CCC(C)C1", + "CCc1ccccc1N1CC(C(=O)Nc2n[nH]c(C)n2)CC1=O", + "O=C(CC1CCCC1)N1CC(c2nc(-c3ncccn3)no2)C1", + "Cc1nc(N2CCOCC2)nc(C)c1NC(=O)c1ccncc1", + "CCC(=O)Nc1nonc1-c1nc2ccccc2n1CC(C)C", + "Nc1nc(N2CCOCC2)ncc1C(=O)NCc1ccccc1", + "Cc1ccc(N2CC3CN(C(=O)c4cc(C)on4)CC3C2)nn1", + "Cc1cnc(C(=O)N2CCC(COc3ncccn3)CC2)cn1", + "O=C(c1cc2n(n1)CCCO2)N1CCN(c2ccccn2)CC1", + "COc1ccc(CN2CCC(NC(=O)c3cnccn3)C2)cn1", + "O=C(c1ccc(OC2CCCC2)nc1)N1CC(n2nccn2)C1", + "CCN(CC)C(=O)Cn1c(=O)c2nnc(C)n2c2ccccc21", + "Cn1nccc1-c1ccc(CCNC(=O)N2CCNC2=O)cc1", + "CC1CN=C2C=C(N3CCN(C(=O)c4ccco4)CC3)N=CN21", + "Cn1cc(C(=O)NCC2CC(=O)N(Cc3ccccc3)C2)nn1", + "CN(C)c1ccnc(CNC(=O)CNC(=O)c2ccccc2)n1", + "CC(C)Oc1ccc(OCCn2cnc3c(N)ncnc32)cc1", + "COc1cc(N2CCN(c3nc(C)cc(C)n3)CC2=O)ccn1", + "CCc1cc2c(N3CCN4C(=O)N(CC)C(=O)C4C3)ncnc2s1", + "CC(C)CN1CC(C(=O)Nc2nnc(-c3cccnc3)s2)CC1=O", + "C/C(CC(=O)Nc1ccccc1C)=N\\NC(=O)Cc1csc(N)n1", + "Cc1ccc(OCCn2c(SCCO)nc3c(N)ncnc32)cc1", + "CCn1cnnc1C1CCCCN1S(=O)(=O)c1cccc(C#N)c1", + "CCCOc1ccc(OCCSc2nc3ncnc(N)c3[nH]2)cc1", + "Cc1cc(C(=O)Nc2nc(C)c(C(=O)N(C)C)s2)nc(C2CC2)n1", + "CCOc1ccccc1-c1nn2c(CN3CCOCC3)nnc2s1", + "Nc1nc(N2CCOCC2)nc(N)c1Cc1ccc2c(c1)OCO2", + "Cn1c(=O)c2c(nc(N)n2CCCOc2ccccc2)n(C)c1=O", + "CCOC(=O)C1CCCN(C(=O)c2nnn(-c3ccccc3)n2)C1", + "O=C(NCc1ccc2c(c1)OCO2)N1CCC(n2nccn2)CC1", + "COc1nc(OC)nc(N2CCN(Cc3ccccc3)C(=O)C2)n1", + "Nc1nc(COc2ccc3c(c2)OCO3)nc(N2CCCCC2)n1", + "Cc1cc(C(=O)N2CCCc3cnc(N4CCOCC4)nc32)no1", + "Cc1cc(CNC(=O)Nc2ccc3c(c2)OCO3)nc(N(C)C)n1", + "CC(=O)CSc1nc(SCC(C)=O)c2cnc(N3CCOCC3)nc2n1", + "COc1ccc(C(=O)NC2CCC(C(=O)O)CC2)cc1-n1cnnn1", + "CCOC(=O)N1CCN(C(=O)Cn2nnc3ccccc3c2=O)CC1", + "O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CC(n2nccn2)C1", + "NC(=O)NCCC[C@H](NC(=O)Cn1c(=O)[nH]c2ccccc2c1=O)C(=O)O", + "Cc1nc(C)c(C(C)N(C)C(=O)Cn2ncc3cccnc32)s1", + "c1ccc(-c2nnc3sc(CCCN4CCOCC4)nn23)cc1", + "CC(C)CC(C(=O)Nc1n[nH]c(-c2cccs2)n1)n1cccc1", + "CC(C)c1nsc(N2CCN(c3nc4ccccc4o3)CC2)n1", + "Cc1nnc(CN2CCN(c3nc4c(C)cccc4s3)CC2)o1", + "CSCCC(C(=O)NCc1nnc2ccccn12)n1cccc1", + "Cc1cc(C)n(CCNC(=O)c2nc(-n3cccc3)sc2C)n1", + "CCc1csc(C2CCCN(c3ncnc4[nH]ccc34)C2)n1", + "Cc1nc(N2CCN(C)CC2)nc2c1Nc1ccccc1S2", + "c1ccc(N2CC3CCN(c4nnc(C5CC5)s4)C3C2)nc1", + "Cc1cc(N)n(-c2nc(C)nc3sc4c(c23)CCC(C)C4)n1", + "Cc1cc(C)c2c(n1)sc1c(N3CCN(C)CC3)ncnc12", + "CN1CCCC(c2nnc3sc(Cc4ccccc4)nn23)C1", + "Cn1nnnc1SCCCNCc1cccc2ccccc12", + "CCc1cc2c(N3CC(Cn4cc(C)cn4)C3)ncnc2s1", + "Cn1cnc2c(NCC3(c4ccsc4)CCCC3)ncnc21", + "Cc1ccsc1CNCCCSc1nnnn1-c1ccccc1", + "c1cnc2c(CN3CCCC(Cn4nccn4)C3)ccnc2n1", + "c1ccc(CN2CCC(Nc3ccc4nnnn4n3)CC2)cc1", + "CN(C)c1ccc(N2CCN(c3cnccc3C#N)CC2)nn1", + "Cc1nc(N2CCN(c3nccn3C)CC2)c2ccncc2n1", + "Cc1nccn1-c1cc(NCc2cccnc2N(C)C)ncn1", + "Cn1cnc2c(NCc3cccnc3N3CCCC3)ncnc21", + "CCNc1ccnc(N2CCN(c3cccnc3C#N)CC2)n1", + "Cn1c(N2CC[C@@H](Nc3ncnn4cccc34)C2)cc(=O)n(C)c1=O", + "CCn1c(-c2nonc2N)nc2c(C#CCO)ncc(OCCCN)c21", + "Cc1cccc(C)c1OCC(O)CSc1ccccn1", + "CCC1(C(=O)N2CCc3c(cccc3C(=O)O)C2)CC1", + "Cc1ccc(CC(=O)NC(CO)c2ccccc2C)o1", + "CN1CC[C@@]23C=C[C@H](O)C[C@@H]2Oc2c(O)ccc(c23)C1", + "CC(C)CNC(=O)/C=C/C=C/c1ccc2c(c1)OCO2", + "Cn1c(=O)c([S+]([O-])C2CCCCC2)c(O)c2ccccc21", + "Cc1cc(C(=O)NC2(c3cccs3)CCOCC2)c(C)o1", + "CSCCC(NCc1ccc(-c2ccccc2)o1)C(=O)O", + "Cc1cc(C(=O)N2CCSC(c3ccco3)CC2)c(C)o1", + "COc1ccc(S(=O)(=O)NCCCc2ccccc2)cc1", + "O=C(c1ccco1)N(CCc1cccs1)C1CCOCC1", + "O=C(NCC(O)c1ccoc1)C1(c2cccs2)CCCC1", + "CC(=O)OC(C)(C)C(=O)NCCc1ccc(-c2cccs2)s1", + "CCc1c(C)sc(NC(=O)c2cccs2)c1C(=O)OC(C)C", + "CC(=O)c1ccc(CCNS(=O)(=O)CCc2ccccc2)s1", + "CC(=O)c1ccc(CCNS(=O)(=O)Cc2cccc(C)c2)s1", + "O=C(O)C1CCCCN1C(=O)c1cccc2c1COCC2", + "COCC1(O)CCN(C(=O)c2coc3ccccc23)CC1", + "O=C(NC1(C(=O)O)CCc2ccccc21)C1CCCCO1", + "Cc1cc(=O)oc2cc(OCC(=O)NCC(C)C)ccc12", + "COc1ccc([C@@H]2C[C@H]2C(=O)NC2CC(C(=O)O)C2)cc1", + "CCOC1CC2(C1)CC2NC(=O)c1cccc(C(=O)O)c1", + "CCOC(=O)c1c(NC(=O)c2ccoc2C)sc(C)c1CC", + "O=C(O)CC1COCCN1C(=O)C1OCCc2ccccc21", + "CCOC(=O)c1ccc(NC(=O)C2CCC(C(=O)O)C2)cc1", + "CCOC(=O)C1CCN(C(=O)c2ccc3c(c2)OCO3)CC1", + "O=C(c1ccc2c(c1)OCO2)N1CCOC2(CCOCC2)C1", + "COc1cccc2cc(C(=O)NCC3(O)CCOCC3)oc12", + "COc1ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)c2ccccc12", + "OC(c1cccs1)(c1cccs1)C1CN2CCC1CC2", + "CCC1CN(Cc2cnn(-c3ccc(Br)cc3)c2)CC1O", + "O=C1C(N2CCC(Oc3ccncc3Br)C2)CCN1C1CC1", + "N[C@@H]1CCCN(c2c(Br)cnc3[nH]cc(NC(=O)C4CC4)c23)C1", + "O=C(Cc1ccc(Br)cc1)NC1CCC12CCOCC2", + "CCOCCCNCc1ccc(-c2ccc(Br)cc2)o1", + "CC(C)(C)NCc1cc(Br)ccc1OCc1cccs1", + "C[C@H]1OCC[C@H]1NC(=O)NC1CC(c2ccc(Cl)c(Cl)c2)C1", + "O=C(C1CN(Cc2ccc(Cl)cc2Cl)CCO1)N1CCCC1", + "CS(=O)(=O)N(CC(=O)N1CCCCCC1)c1ccc(Cl)c(C(F)(F)F)c1", + "O=C(c1c(F)cccc1Cl)N1CCN(CC(O)C2CC2)CC1", + "O=C(NCC1(N2CCOCC2)CCC1)c1c(F)cccc1Cl", + "O=C(NC1CCN(C2CCOCC2)C1)c1ccc(F)cc1Cl", + "COC(=O)N1CCC(CNC(=O)Cc2c(F)cccc2Cl)CC1", + "CN(C)CCN(Cc1ccc(Cl)cc1)c1ccccn1", + "Cc1cc(C)n(CC(C)C(=O)Nc2cc(Cl)ccc2C)n1", + "Cc1c(Cl)cccc1-n1ccnc(NCCC(C)C)c1=O", + "OCCCN1CCN(c2ccnc3cc(Cl)ccc23)CC1", + "Cc1ccc(Cl)c(OCC(O)CN2CCn3cncc3C2)c1", + "CCNc1ccc(Cl)cc1C(=O)N1CCN(C2CC2)C(=O)C1", + "CC(C)C(NCc1cccc(O)c1Cl)c1nc(C2CC2)no1", + "Cn1c(NC(=O)CCC2CCOCC2)nc2c(Cl)cccc21", + "CCCOc1nn(CCC)cc1C(=O)Nc1ccccc1Cl", + "CC(C)(C)NC(=O)C1CCN(c2nc3ccc(Cl)cc3o2)C1", + "O=C(CN1CCCC1=O)N1CCN(c2cccc(Cl)c2)CC1", + "COc1ccc(Cl)cc1NC(=O)CCn1nc(C)c(C)c1C", + "Clc1ccc2nc(NC3CCN(C4CCOCC4)C3)oc2c1", + "CC(C)(Oc1ccc(Cl)cc1)C(=O)NCCCn1ccnc1", + "CC1OC2(CCN(C(=O)NCc3ccccc3Cl)CC2)NC1=O", + "CC1CCN(C(=O)c2cc(N3CCNC3=O)ccc2Cl)CC1O", + "CCN(CC)C(=O)Cc1csc(NS(=O)(=O)c2cccc(Cl)c2C)n1", + "COc1ccc(Cl)c2sc(N3CC(CN(C)S(=O)(=O)C4CC4)C3)nc12", + "CC1CCN(Cc2nnc(SCc3ccc(Cl)cc3)o2)CC1", + "Cc1cc(CNc2ccc(Cl)cn2)nc(N2CCCCC2)n1", + "CN(c1ncc(Cl)cn1)C1CCN(Cc2ccccn2)CC1", + "Cc1ncnc(N2C3CCC2CC(n2cc(Cl)cn2)C3)c1C", + "Cc1c(NC(=O)N2CCC(c3ccc(Cl)cc3)CC2)nnn1C", + "Cc1c(C(=O)NCCN2CCCC2)nnn1-c1cccc(Cl)c1", + "CCn1ncnc1CNc1ccc(Cl)cc1C(=O)N1CCCC1", + "COc1ccc(Cl)cc1-c1nc(N)nc(NC2CCCCC2)n1", + "O=C(NCC1(O)CCOCC1)C1(c2ccc(Cl)cc2)CC1", + "CCC(CO)NCc1ccc(-c2ccc(OC)c(Cl)c2)o1", + "COc1cc(NC(=O)C2CC3CCC2C3)c(OC)cc1Cl", + "COc1cc(NC(=O)C2CCCCC2C(=O)O)c(OC)cc1Cl", + "O=C(CSCc1ccccc1Cl)NC1CC2CCC1C2", + "CC(=O)NC(CC(=O)NC1CCCC1)c1c(F)cccc1F", + "O=C(NCc1ccc2c(c1)COC2)NC1CCC(F)(F)CC1", + "O=C(C1CN(Cc2ccc(F)c(F)c2)CCO1)N1CCOCC1", + "CC1(c2ccc(F)c(F)c2)CC1C(=O)NC1CC(NS(C)(=O)=O)C1", + "FC(F)(F)c1cccnc1N1CC(N2CC3CCCC3C2)C1", + "FC(F)(F)c1cc(N2CC(N3CC4CCCC4C3)C2)ccn1", + "O=C(Nc1ccc(C2CCC2)cn1)N1CCC(O)(C(F)(F)F)CC1", + "CC(C)C(=O)N1CCN(C(=O)Nc2ccccc2C(F)(F)F)CC1", + "O=C(C1CCN(c2ncccc2C(F)(F)F)CC1)N1CCOCC1", + "CC(C(=O)NCCC1=CCCCC1)n1nc(C(F)(F)F)ccc1=O", + "CNC(=O)C[C@@H]1CN(C(=O)NCc2cccc(C(F)(F)F)c2)C[C@H]1O", + "CN1CCCC1C(=O)N1CCN(C(=O)c2ccoc2C(F)(F)F)CC1", + "CCC(=O)N1CCC(NC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1", + "O=C(N1CCOCC1)N1CCC(COc2cccc(C(F)(F)F)n2)C1", + "O=C(NC1CCN(C(=O)CC(F)(F)F)CC1)c1csc(C2CCCO2)n1", + "CC(C)CC(C)c1sccc1NC(=O)c1cn(C)nc1C(F)(F)F", + "O=C(C1CCCN(c2ncccc2C(F)(F)F)C1)N1CCSCC1", + "Cc1nnc(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)n1C", + "CC(NC(=O)c1cc2ncccn2n1)C1CCN(CC(F)(F)F)CC1", + "Cn1cc(-c2cnc(OC3CCN(S(=O)(=O)CCC(F)(F)F)CC3)nc2)cn1", + "CC(C)n1cnc(S(=O)(=O)N2CCC(Oc3nccc(C(F)(F)F)n3)CC2)c1", + "Cn1cc(S(=O)(=O)[C@@](C)(F)C2CCN(C(=O)Nc3ccon3)CC2)c(C(F)F)n1", + "CCN(C)C(=O)C(C)Nc1cc(C)nc2ccc(F)cc12", + "CC(C)c1cnn(CC(=O)NC(C)c2ccc(F)cc2)c1", + "Cc1cc(-c2noc(C(C)N3CCOC(C)C3)n2)ccc1F", + "Cc1ccc(C(=O)N2CCN(C(=O)NC3CC3)CC2)cc1F", + "O=C(NCCCN1CCOCC1)c1cc2cc(F)ccc2[nH]1", + "O=C1NCCCCC1NC(=O)N1CCc2c(F)cccc2C1", + "OCCC1COCCN1Cc1ccn(-c2cccc(F)c2)n1", + "CC(C)c1cc(C(=O)NC(CO)c2ccc(F)cc2)n(C)n1", + "CCC(C)Cc1nc(CC(=O)NCc2ccccc2F)no1", + "O=C(NCC(Cc1cccc(F)c1)N1CCNC1=O)C1CC1", + "Cc1nn(C)c(C)c1S(=O)(=O)N(Cc1ccccc1F)C1CC1", + "Cn1ccc(C2CCCN(S(=O)(=O)Cc3ccccc3F)C2)n1", + "Cc1cc(F)ccc1S(=O)(=O)N1CCCC(c2cnn(C)c2)C1", + "CC(=O)NC[C@H]1CN(c2ccc(N3CCSCC3)c(F)c2)C(=O)O1", + "CC(=O)NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1", + "CCc1ncnc(N2CCC(CNc3ccccn3)C2)c1F", + "CCc1ncnc(NCc2cccnc2N2CCCC2)c1F", + "O=C(Cc1ccc(F)cc1)NCc1nnnn1C1CCCCC1", + "CN(C)c1ccnc(N2CCC(COc3ccc(F)cn3)C2)n1", + "Cn1cnc(CNC(=O)N2CCC[C@H]2COc2ccc(F)cc2)n1", + "CC(=O)N1CCN(c2cc(-c3noc(C(C)(C)F)n3)ccn2)CC1", + "CN(C)S(=O)(=O)N(C)C1CN(c2ncnc(-c3ccccc3)c2F)C1", + "CCS(=O)(=O)c1cc(F)ccc1NC(=O)NC1CCCn2nc(C)nc21", + "O=C(COc1cccc(F)c1)N1CC(C2CCOCC2)C1", + "O=C(O)C(CNC(=O)C1CCCCO1)Cc1cccc(F)c1", + "Cc1ccc(NCCCc2ccccc2)c(N)c1", + "CN(C)CCC(c1ccccc1)c1ccccn1", + "Cc1cc(-c2cc(C)c(N)c(C)c2)cc(C)c1N", + "O=C(CC1CCCCC1)Nc1cccc2[nH]ccc12", + "CC1=C[C@H]2Cc3[nH]c(=O)ccc3[C@]3(C1)NCCC[C@H]23", + "O=C(NC1CCCCNC1=O)c1ccc2c(c1)CCC2", + "Cc1ccc(NC(=O)c2cc(C(C)C)oc2C)c(C)n1", + "O=C(NCCc1ccc2[nH]ccc2c1)C1(O)CCCC1", + "O=C1CC2(CCN(Cc3ccccc3)CC2)CC(=O)N1", + "O=C(NCc1cc2ccccc2s1)NC1CCCC(O)C1", + "Cc1ccc(C)c(S(=O)(=O)N(C)C(C)c2cccnc2)c1", + "Cc1ccc2cccc(S(=O)(=O)NC(C)C3CCC3)c2n1", + "Cc1cc(S(=O)(=O)NCc2cccnc2)c(C)c(C)c1C", + "COC(CNC(=O)NCc1cccs1)c1ccccc1C", + "O=C(O)CCSc1nc2ccccc2n1C1CCCCC1", + "CC1CCCC(C)N1S(=O)(=O)c1cccc2cccnc12", + "O=C(NCCc1ccccc1)NCCC(O)c1ccsc1", + "CC(C)(C)OC(=O)NC(Cc1ccccc1)c1nccs1", + "CC(O)(CCc1ccccc1)CNC(=O)Nc1cccs1", + "Cc1nc(C)c(CN(C)Cc2ccc3c(c2)OCCO3)s1", + "Cc1cc(NC(=O)CSc2ccc(C(C)(C)C)cc2)no1", + "O=C(NCC(O)C1CCCCC1)c1nc2ccccc2s1", + "O=C(CC1Sc2ccccc2NC1=O)NC1CCCCC1", + "CCc1cccc(C)c1NC(=O)CSc1nc(C)c(C)o1", + "CC(Oc1ccc(C(C)(C)C)cc1)C(=O)Nc1nccs1", + "Cc1cc(C)c(C)c(S(=O)(=O)NCc2ccccn2)c1C", + "COc1ccc(CCNC(=O)Cc2sc(C)nc2C)cc1", + "Cc1ccn(S(=O)(=O)c2ccc(C3CCCCC3)cc2)n1", + "O=C(NCC1CCN(Cc2ccco2)CC1)c1cccs1", + "Cc1ccc(S(=O)(=O)Nc2ccccc2N2CCCCC2)s1", + "Cc1csc(C(=O)NCC(c2ccco2)N2CCSCC2)c1", + "CC1OCCC1C(=O)Nc1ccc2c(c1)C(=O)N(C)CC2", + "CO[C@H]1CCN(C(=O)c2ccc(C(=O)NC3CC3)cc2)C1", + "O=C(C1CCCN1C(=O)c1ccccc1)N1CCOCC1", + "O=C(NC1(C(=O)O)CCCCC1)N1CCc2ccccc21", + "CC[C@@H](C)[C@H](NC(=O)c1ccc2c(ccn2C)c1)C(=O)O", + "CC[C@@H](C)[C@H](NC(=O)c1ccc2ccn(C)c2c1)C(=O)O", + "CC(C)C[C@H](NC(=O)c1ccc2ccn(C)c2c1)C(=O)O", + "CC1CN(C(=O)NCCc2ccco2)CC(c2ccsc2)O1", + "O=C(Cc1csc(C2CC2)n1)N[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)O", + "Cc1c(C2CCCCC2)noc1NS(=O)(=O)c1ccccc1", + "CCOC(=O)c1sc(NCCOCc2ccccc2)nc1C", + "CCCOc1ccc(Cc2c(O)nc(SC)[nH]c2=O)cc1C", + "CSCC[C@H](NC(=O)Cc1c(C)[nH]c2ccccc12)C(=O)O", + "COc1ccc(C(C)(C)C)cc1S(=O)(=O)Nc1cccnc1", + "O=S(=O)(NCCN1CCOCC1)c1ccc2ccccc2c1", + "CSC1CC2CCC(C1)N2C(=O)Nc1ccc2c(c1)OCO2", + "Cc1cc(C)c(NC(=O)CN2C(=O)CSC(C)C2=O)c(C)c1", + "O=C(NCc1cccs1)N(Cc1ccco1)C1CCOCC1", + "COC(=O)c1ccccc1NC(=S)NC(=O)C1CCCCC1", + "Cc1ccc(C(CNC(=O)Nc2cccs2)OCCO)cc1", + "Cc1cccc(NC(=S)NC(=O)CC2CC(C)(C)OC2=O)c1", + "Cc1ccccc1NC(=O)NCC(OCCO)c1cccs1", + "CCCS(=O)(=O)N(C)Cc1cccnc1Oc1ccccc1", + "O=C(NC1CCOCC1)N(Cc1ccoc1)Cc1cccs1", + "O=S1(=O)CC(O)C(N2CCC(c3nc4ccccc4s3)CC2)C1", + "Cc1cccc(C(=O)NCC(=O)NCC2(C(=O)O)CCC2)c1", + "CCC(=O)Nc1cccc(C(=O)N2CCCC(C(=O)O)C2)c1", + "NC(=O)Cc1ccc(NC(=O)C2CCCC(C(=O)O)C2)cc1", + "CN(Cc1ccc(C(=O)O)cc1)C(=O)CN1CCCCC1=O", + "COc1cccc(CC2NC(=O)N(C3CCOC3C)C2=O)c1", + "COCC(C)(CC(=O)O)NC(=O)c1cccc2c1ccn2C", + "O=C(Nc1ccccc1C(=O)N1CCOCC1)C1CCCO1", + "COC(=O)C1CCCN1C(=O)c1ccnc(OCC2CC2)c1", + "Cc1occc1C(=O)NCCCCNC(=O)c1ccoc1C", + "CCCCOc1ccc(NC(=O)N2CC3CC2C(=O)O3)cc1", + "Cc1ccc(-c2nc(CC(=O)N3CCOCC3CCO)cs2)o1", + "CNC(=O)C1(NC(=O)C2Cc3ccccc3S2(=O)=O)CCCC1", + "CC1(C)C(=O)Nc2ccc(C(=O)N3CCC(S(C)(=O)=O)C3)cc21", + "CCOC(=O)c1sc(=Nc2ccc(OC)cc2)n(CCO)c1C", + "O=S(=O)(c1ccccc1)N1CCN(CC(O)c2ccco2)CC1", + "CN(C)S(=O)(=O)c1ccc(C(=O)NCCCc2ccccc2)o1", + "O=C(O)CNC(=O)Cc1ccc(NC(=O)C2CCCCO2)cc1", + "NC(=O)C1CCCC(NC(=O)c2ccc(OCC(=O)O)cc2)C1", + "O=C(O)C1CCCN(C(=O)c2ccnc(OC3CCOC3)c2)C1", + "C[C@@]1(C(=O)O)CCCN1C(=O)CNC(=O)OCc1ccccc1", + "CC(C)(C)C(=O)NCC1CN(c2ccc3c(c2)OCO3)C(=O)O1", + "O=C(O)CCCC(=O)Nc1ccccc1C(=O)N1CCOCC1", + "COCCC(C)(O)CNC(=O)CN1C(=O)c2ccccc2C1=O", + "COc1cccc(NC(=O)NCC(C)(O)c2ccco2)c1OC", + "COc1ccc(-c2nc(C3(S(C)(=O)=O)CCCC3)no2)cc1OC", + "C=CCN(CC(=O)O)S(=O)(=O)c1ccc2c(c1)CCCN2C(C)=O", + "CS(=O)(=O)N1CCc2cc(C(=O)N3CCCC(C(=O)O)C3)ccc21", + "CC(C)(C)C1CCc2nc(NC(=O)c3cccs3)sc2C1", + "Cc1nc(-c2cccs2)c(CCC(=O)NC2CCCC2)s1", + "CC(C)c1cc(N2CCCC2c2cccnc2)ncn1", + "c1ccc(-n2cnc(CNC3CC4CCC3C4)n2)cc1", + "c1ccc(NCc2ccnc(N3CCCCC3)c2)nc1", + "Cc1ccc2c(c1)N(Cc1nnc3n1CCOCC3)CC2", + "CCc1ccnc(C(=O)Nc2cc(C3CCCC3)[nH]n2)c1", + "N#Cc1cccc(N2CCN(C(=O)C3CCCC3)CC2)n1", + "CC(C1CC1)n1cc(NC(=O)c2cc[nH]c2C2CC2)cn1", + "Cc1cc(N2CCC(CO)CC2)nc(-c2cccnc2)n1", + "O=C(CCC1CCNC1)Nc1ccc(-n2cccn2)cc1", + "COc1ccc(-c2ccnc(N3CCC(N)CC3)n2)cc1", + "CC(NC(=O)N1CCCC1)c1ccc(-n2ccnc2)cc1", + "CC(C)Oc1nccnc1N1CCCC1c1cccnc1", + "Cn1nncc1C(=O)N1CCCC(C)(c2ccccc2)C1", + "CCc1nc(-c2ccccc2NC(=O)C2CCCC2)n[nH]1", + "Cn1cncc1CNC(=O)N1CCC(c2ccccc2)C1", + "CC(C)n1nccc1C(=O)N1CCCC1c1cccnc1", + "N#Cc1ncc2cc(CO)n(CCC3CCCCC3)c2n1", + "CCCCc1nnc(NC(=O)N2CC(CO)c3ccccc32)s1", + "Cc1ccc(S(=O)(=O)Nc2ccc(N3CCCCC3)nc2)cn1", + "CCNC(=O)N1CCN(C(=O)c2nsc3ccc(C)cc23)CC1", + "O=S(=O)(c1cccc(-c2nnc3n2CCCC3)c1)N1CCCC1", + "COc1cc(N2CCN(Cc3sc(C)nc3C)CC2=O)ccn1", + "CC(C)(C)NC(=O)CSc1nc(=O)c(-c2ccccc2)c(N)[nH]1", + "CN(CC1CN(c2cnc3ccccc3n2)C1)S(=O)(=O)C1CC1", + "CN(CC1CN(c2ncnc3ccccc23)C1)S(=O)(=O)C1CC1", + "CC(C)=NNC1=NC(=O)C(CC(=O)Nc2cc(C)cc(C)c2)S1", + "Cn1nc(C2CCN(C(=O)c3cccs3)CC2)n(C2CC2)c1=O", + "Cc1ccc2nc(NC(=O)CN3CCC(C(N)=O)CC3)sc2c1", + "CCCCOc1ccc(/C=N/NC(=O)c2sc(N)nc2C)cc1", + "CN(C)C(CNC(=O)N1CCNC1=O)c1csc2ccccc12", + "CCOC(=O)c1sc(N2CCN(c3ccccc3)CC2)nc1N", + "Cc1cccn2c(=O)nc(SCC(=O)NC3CCCCC3)nc12", + "Cc1nnc(N2CC(NC(=O)c3ccc(OC(C)C)cc3)C2)s1", + "CN(C1CCN(c2ncnc3ccccc23)C1)S(=O)(=O)C1CC1", + "Cc1cc(C)nc(OC2CCCN(C(=O)c3scnc3C)C2)n1", + "Cc1cc(=O)nc(N2CCC(NC(=O)Cc3cccs3)CC2)[nH]1", + "O=C(NCc1nccs1)C1CCC(C(=O)NCc2nccs2)CC1", + "CCc1ccc(NC(=O)NCc2cn(C)c(=O)[nH]c2=O)cc1C", + "Cn1nccc1CNC(=O)C1CCCCN1C(=O)c1ccco1", + "COCCn1cc(NC(=O)C2NCCOc3ccccc32)cn1", + "CCc1nn(C)cc1NC(=O)Nc1ccc2c(c1)OC(C)(C)O2", + "CC(C)C(NC(=O)c1cccc(=O)n1C)c1nc(C2CC2)no1", + "O=C(Cc1cnn(-c2ccccc2)n1)N1CCOCC1CCO", + "CC(=O)NC(C)(C)c1noc(C2NCCOc3ccccc32)n1", + "COc1cccc(C(=O)N[C@@H]2CC(Cn3ccnc3)C[C@H]2O)n1", + "COc1cncc(C(=O)N[C@H]2CCC[C@H]2Oc2cn[nH]c2)c1C", + "Cc1nn(C)c2ncc(C(=O)N3CCCC(CC(=O)O)C3)cc12", + "Cc1ccc(CC(=O)N2CCCC(c3n[nH]c(=O)[nH]3)C2)cc1O", + "COc1ccccc1C(O)Cn1cc(C(=O)NCC2CC2)nn1", + "CC(C)(C)OC(=O)N1CC(Cc2nc(-c3ccncc3)no2)C1", + "Cn1cnnc1-c1cccc(NC(=O)CC(C)(C)CC(=O)O)c1", + "CCOc1ncc(NC(=O)Nc2ccccc2C)c(OCC)n1", + "COc1ccc(/C=N/NC(=O)Cn2nc(C)cc2C)c(OC)c1", + "COc1ccc(NC(=O)Nc2c(C)nc(OC)nc2C)c(C)c1", + "CC(C)(C)OC(=O)N1CCC(c2nc(-c3ccccn3)no2)C1", + "CCCCCOC(=O)c1ccc(Nc2nc(=O)[nH]nc2C)cc1", + "COc1cc(=O)n(C)cc1C(=O)N1CC(Cn2cc(C)cn2)C1", + "COc1nn(C)cc1C(=O)NCC(=O)Nc1cccc(C)c1C", + "CC(C)(C)OC(=O)N1CCCC1c1nc(-c2ccncc2)no1", + "Cc1noc(C2CCN(C(=O)CN(C)C(=O)c3cccs3)CC2)n1", + "Cc1c(CC(=O)N2CCC(S(C)(=O)=O)C2)nnn1-c1ccccc1", + "Cn1ccc(CNS(=O)(=O)c2ccc3c(c2)C(C)(C)CC(=O)N3)n1", + "COc1ccc(-c2nnc(NC(=O)N3CC(O)C(C)(C)C3)s2)cc1", + "Cc1cc(NC(=O)NC2(C)CCS(=O)(=O)C2)nn1-c1ccccc1", + "CC(Cc1ccsc1)NC(=O)NCc1cn(C2CC2)c(=O)[nH]c1=O", + "CN(C(=O)NCc1ccccc1-n1ccnc1)C1CCS(=O)(=O)C1", + "Cc1nc(C2CC2)oc1C(=O)Nc1nc(CN2CCOCC2)cs1", + "Cc1cccc(Nc2ccncc2S(=O)(=O)NC(=O)NC(C)C)c1", + "CC1(C)Cc2c(sc(NC(=O)c3ccn[nH]3)c2C(N)=O)C(C)(C)O1", + "Cn1nc(C(=O)N2CCN(CC(O)c3cccs3)CC2)ccc1=O", + "Cc1cc(C)c(C(=O)N2CC(S(=O)(=O)c3nncn3C)C2)c(C)c1", + "COc1ccc(S(=O)(=O)NCc2ccnc(N3CCCC3)n2)cc1", + "CCN1C(=O)Cc2cc(NS(=O)(=O)c3c(C)nn(C)c3C)ccc21", + "CN(C)S(=O)(=O)c1ccc(C(=O)N2CC(Cn3ccnc3)C2)cc1", + "CN(CC1CN(c2cc(=O)n3ccccc3n2)C1)S(=O)(=O)C1CC1", + "Cc1cc(C(=O)Nc2sc3c(c2C(N)=O)CCN(C(C)C)C3)no1", + "Cc1cc(N2CCOCC2)nc(CNS(=O)(=O)c2ccccc2)n1", + "CCC(C(=O)N1CC(S(=O)(=O)c2nncn2C)C1)c1ccccc1", + "CCC(C)(C)C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1", + "Cc1cc(SCC(=O)Nc2nc(C)c(C(=O)OCC(C)C)s2)ncn1", + "COCC(N)C(=O)Nc1ccc(OCc2noc(C3CC3)n2)cc1", + "O=C(c1cc(=O)[nH]c(C2CC2)n1)N1CCC(N2CCOC2=O)CC1", + "COc1ccc(/C=N/NC(=O)CCC2C(=O)NN=C2C)c(OC)c1", + "CC(C)C[C@H](NC(=O)[C@H](C)n1nnc2ccccc2c1=O)C(=O)O", + "NC(=O)NCCC[C@@H](NC(=O)Cn1ccc2ccccc21)C(=O)O", + "CC[C@@H](C)[C@H](NC(=O)[C@H](C)n1nnc2ccccc2c1=O)C(=O)O", + "CCOC(=O)c1c(C)nc2cc(C(=O)N3CCOCC3)nn2c1C", + "Cc1cc(C)nc(SCC(=O)Nc2nc3c(s2)CC(C)CC3)n1", + "CC(C)CCSc1nnc(Cn2c(=O)sc3ccccc32)n1C", + "CC1CC(Nc2nc(-c3ccccc3)ns2)CN1C1CC1", + "c1cc2sc(N3CC(N4CC5CCCC5C4)C3)nc2cn1", + "c1nc(N2CC(N3CC4CCCC4C3)C2)c2ccsc2n1", + "CC(C)CCSc1nnc(-c2c[nH]c3ccccc23)n1C", + "Cc1nsc(N2CC3CN(Cc4ccccc4)CC3C2)n1", + "Cc1ncnc(N2CC(N3CCc4sccc4C3)C2)c1C", + "CCCSCc1nnc2sc(C(CC)c3ccccc3)nn12", + "CCCSCc1nnc2sc(Cc3ccc(C)c(C)c3)nn12", + "CC(C)Cn1ncc(Nc2ncnc3[nH]ccc23)c1C1CC1", + "CCN(CC)c1nc(Nc2ccccc2)c2cnn(C)c2n1", + "Cc1ccnc(C(=O)N2CCC(C3CC3)C2c2n[nH]c(=O)n2C)n1", + "CCNC(=O)N1CCN(C(=O)c2cccc(-n3ccnn3)c2)CC1", + "Cc1cc(C(=O)N2CCN(c3ncccc3C(N)=O)CC2)n(C)n1", + "CNC(=O)c1ccn(C2CCCN(c3ccncc3C(N)=O)C2)n1", + "CN1CC(CCNC(=O)Nc2cnn(-c3ccncc3)c2)CC1=O", + "CC(=O)N1CC(C(=O)Nc2cc(C(C)C)nn2-c2ncccn2)C1", + "CCNC(=O)N1CCN(C(=O)Cn2nnc3ccccc3c2=O)CC1", + "COCC(=O)N1CCN(C(=O)Cn2nnnc2-c2ccccc2)CC1", + "NC(=O)c1ccc(C(=O)Nc2cnn(CCN3CCOCC3)c2)nc1", + "CCOC(=O)N1CCC(NC(=O)c2nnn(-c3ccccc3)n2)CC1", + "CC(Sc1nnc(-c2ccco2)n1CCC(N)=O)C(=O)NC(=O)NC1CC1", + "C[C@@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)O)n1nnc2ccccc2c1=O", + "NC(=O)NCCC[C@H](NC(=O)CCn1nnc2ccccc2c1=O)C(=O)O", + "Cc1ccnc(N2CC3CN(c4nc(C5CC5)ns4)CC3C2)n1", + "CCNc1nccc(N2CCN(c3nccn4nccc34)CC2)n1", + "Cc1ccnc(N2CCCN(c3ccc4nnc(C)n4n3)CC2)n1", + "Cc1cc(C)nc(N2CCN(c3ncnc4ncn(C)c34)CC2)n1", + "CCn1cnc2c(N3CCN(c4ccnc(C)n4)CC3)ncnc21", + "CCc1cnc(N2CCN(c3ncnc4c3ncn4C)CC2)nc1", + "CCNc1nc(NCC)n2c(SCC(=O)Nc3ccccc3)nnc2n1", + "COC1=CC(=O)OC(CCc2ccc(OC)c(OC)c2)C1", + "COc1cc2oc(=O)ccc2c(OC)c1C[C@@H](O)C(C)(C)O", + "COCCOCCc1c(C)c2cc(OC)c(O)cc2oc1=O", + "COc1cc(OC)c2c(=O)oc(CC(O)CC(C)O)cc2c1", + "COc1cc2oc(=O)ccc2c(OC)c1C[C@H](O)C(C)(C)O", + "C=CC(C)(C)c1[nH]c2cc(Br)ccc2c1CCNC", + "O=C(c1cccc(Br)c1)N1CCC(N2CCCC2)CC1", + "COc1cc(CNC2CCCCC2)cc(Br)c1OCC#N", + "CC(=O)N1CCCC(CNCc2cnc3ccc(Br)cn23)C1", + "O=C(CCN1CCCCC1)NNC(=S)NC(=O)c1ccc(Br)cc1", + "Cn1c(CCCC(=O)O)nc2cc(N(CCCl)CCCl)ccc21", + "O=C(CCC1CCCCC1)NCc1ccc(Cl)c(Cl)c1", + "CC(Oc1ccc(Cl)cc1Cl)C(=O)NC1CCCCC1C", + "CC(Oc1ccc(Cl)cc1Cl)C(=O)NC1CCCCCC1", + "Cc1nnc(SCC(=O)NC(C)(C)C)n1NCc1c(F)cccc1Cl", + "O=C(CC1CC1)N1CCC(COc2ccncc2Cl)CC1", + "NCCCCCCNS(=O)(=O)c1cccc2c(Cl)cccc12", + "O=C(O)CCC1CCCCN1C(=O)NCc1cccc(Cl)c1", + "CN(C(=O)NCc1cc(Cl)c2c(c1)OCCO2)C1CCCC1", + "CC(C)CC(NC(=O)c1ccc(Cl)cc1)C(=O)NCCC(=O)O", + "CC(C)(C)OC(=O)NCCN1Cc2cc(Cl)ccc2OCC1=O", + "Cc1c(Cl)cc(C(=O)O)cc1S(=O)(=O)NCC1(N2CCOCC2)CC1", + "O=C(CCSc1ccc(Cl)cc1)NN=C1CCCCCC1", + "CC1CCCC(NC(=O)c2cc3sc(Cl)cc3n2C)C1C", + "O=C(CSCc1ccccc1Cl)NN=C1CCCCCC1", + "CC(C)N(C)C(=O)C1CCN(c2ncc(C#N)cc2Cl)CC1", + "Clc1ccc2c(NCCCCN3CCOCC3)ncnc2c1", + "Clc1cnccc1OCC1CCN(CCn2cccn2)CC1", + "O=C1C(N2CCC(Oc3ncc(Cl)cn3)CC2)CCN1C1CC1", + "CCn1ncc(Cl)c1C(=O)N1CCCC1c1cc(C(C)C)no1", + "CCn1c(CN2CCOCC2)nnc1SCc1ccc(Cl)cc1", + "O=C(Nc1cnc2c(c1)CCCC2)N1CCC(F)(F)C(CO)C1", + "CCc1cnc(OC2CCN(C(=O)C3CC(F)(F)C3)CC2)nc1", + "Cc1[nH]nc(C(F)F)c1NC(=O)c1cc(C2CC2)n(C(C)(C)C)n1", + "Cc1nc(CCNC(=O)C2CCCN2S(=O)(=O)c2cnn(C(F)F)c2C)cs1", + "CN(CC1(C)CCOCC1)C(=O)COc1ccc(F)c(F)c1", + "CC(C)(C)C(=O)Nc1cc(C(F)(F)F)ccc1N1CCCC1", + "CC(C)[C@H](NC(=O)N[C@H]1c2ccccc2OC[C@H]1CO)C(F)(F)F", + "Cc1nc(NC(=O)C2CCCN(CC(F)(F)F)C2)cc(C2CC2)n1", + "CC(C)CNC(=O)c1cc2nc(C(C)(C)C)cc(C(F)(F)F)n2n1", + "CC(C)(C)C(=O)N1CC2CN(c3nccc(C(F)(F)F)n3)CC2C1", + "CCNC(=O)C1(CNC(=O)NCc2cnccc2C(F)(F)F)CCC1", + "Cc1cn2nc(OCC3CCN(S(=O)(=O)CCC(F)(F)F)CC3)ccc2n1", + "Cc1cc(N2CCCC(N3CCCC3)C2)n2nc(C(F)(F)F)nc2n1", + "O=C(NC1CCCCCC1)c1ccc(COCC(F)(F)C(F)F)o1", + "CC(=O)N(C)CC(=O)N1CCCC1Cc1cccc(F)c1", + "CC(=O)NCC1CCN(C(=O)c2ccc(F)cc2C)CC1", + "O=C(CSCC(=O)NC1CCCCC1)Nc1ccc(F)cc1", + "Cc1ccc(CNC(=O)CN2CCCCC(O)C2=O)cc1F", + "CC(CC(=O)O)CC(=O)N1CCN(c2ccc(F)cc2)CC1", + "CCS(=O)(=O)N1CCC(C(=O)N2CCc3cc(F)ccc32)CC1", + "Cc1cc(F)cc(S(=O)(=O)N2CCC(C(=O)N3CCCC3)C2)c1", + "O=C(NC1CC1)C1CCN(S(=O)(=O)Cc2ccc(F)cc2)CC1", + "CCN1CCCC1CNc1nnc(Cc2ccccc2F)o1", + "CC(C)(C)c1nnc(N2CCN(c3ccccc3F)CC2)s1", + "CC(C)(C)c1ccc(N2CCN(c3ncc(F)cn3)CC2)nn1", + "Cc1ccnc(N2CCN(c3nc(C(C)C)c(F)c(=O)[nH]3)CC2)n1", + "Cc1nnc(CN2CCN(c3nc(C4CC4)nc(C)c3F)CC2)o1", + "Cc1ncnc(N2CCN(C(=O)c3c(C)nn(C)c3C)CC2)c1F", + "CCN(CC1CCCO1)C(=S)NC(=O)c1ccc(OC)c(I)c1", + "CN(C)CCN(Cc1ccccc1)c1ccccn1", + "O=C(CCCc1nc2ccccc2[nH]1)NC1CCCC1", + "Cc1cccc(OC(C)c2nnc3n2CCCC3)c1C", + "Cc1nn(-c2ccccc2)c(C)c1CC(=O)NC(C)C", + "CC1(C)CCC(NC(=O)c2ccc3cncn3c2)CC1", + "N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCCC(O)C1", + "CCC(=O)N1CCN(CCOc2ccccc2C#N)CC1", + "CC(C)(C)c1ccnc(N2CCOC(c3ccco3)C2)n1", + "COc1ccc(-c2nnc3n2CCCCCC3)c(OC)c1", + "COc1ccc(CNC(=O)c2cnn(C(C)C)c2C)cc1", + "Cc1ccc(C)c(OCc2nc(C3(N)CCCC3)no2)c1", + "CCCCc1ccc(CC(Sc2nnc(N)s2)C(=O)OC)cc1", + "Cc1cccc(C(=O)N2C(C(=O)N(C)C)C[C@@H]3OCC[C@@H]32)n1", + "CCc1cccc2c1OCCC2NC(=O)N1CCNC(=O)C1", + "CC(C)Cc1noc(CN2CC(CO)Oc3ccccc32)n1", + "COC(=O)CCCNC(=O)c1ccc(N2CCC(C)=N2)cc1", + "CC1CCOCCN1C(=O)c1ccc(N2CCNC2=O)cc1", + "COc1ccc2c(C(=O)N3CCCC(C)(OC)C3)cnn2c1", + "CN(C(=O)Cc1ccc([N+](=O)[O-])cc1)C1CN2CCC1CC2", + "NC(=O)NC1(C(=O)N2CCC(c3ccc(O)cc3)CC2)CC1", + "CCCn1c(=O)c(CCCOC(=O)NC)nc2ccccc21", + "O=C(c1nc(C2CCCC2)nc2c1OCCO2)N1CCCC1", + "CC(C)[C@H](NC(=O)NCCc1c[nH]c2ccccc12)C(=O)O", + "COc1ncccc1CN(C)C(=O)CCc1c(C)noc1C", + "O=C(NCC1CCCO1)NC1CC(=O)N(c2ccccc2)C1", + "CCC(C)C(CO)NC(=O)c1nn(C)c(=O)c2ccccc12", + "COc1ccc(OC)c(C(=O)Nc2cc(C)nn2C(C)C)c1", + "CCOc1ncccc1CN(C)C(=O)Cc1c(C)noc1C", + "CC(=O)N1CCC(C(=O)N2CC(Oc3ccncc3)C2)CC1", + "CN1CC(C(=O)N2CCC(Oc3ccccn3)CC2)CC1=O", + "COCc1nc2ccccc2n1CC(=O)NCC1CCCO1", + "CCCCC(=O)Nc1nonc1-c1ccc(OCC)c(C)c1", + "CCOc1ccc(CNc2nc(=O)cc(C)[nH]2)cc1OCC", + "CC(C)c1noc(C2(NC(=O)c3ccoc3)CCCCC2)n1", + "CC(C)(C)OC(=O)N1CCC2(CC1)C(=O)Nc1ncccc12", + "CCC(O)c1nc2ccccc2n1CC(=O)N1CCOCC1", + "COc1ccc(CC(=O)NCCCn2ccnc2)cc1OC", + "COc1cnc(OC2CCN(Cc3ccc(C)o3)CC2)nc1", + "COc1cccc(N2C(=O)CC(N3CCN(C)CC3)C2=O)c1", + "CCS(=O)(=O)N(C)C1CCN(C(=O)c2cccc(C#N)c2)CC1", + "NS(=O)(=O)CC1CCCN1C(=O)NC1C2Cc3ccccc3C21", + "CNC(=O)c1cc(S(=O)(=O)N(C)c2cccc(C)c2C)cn1C", + "CC(C)Oc1ccccc1NS(=O)(=O)c1ccnn1C1CCC1", + "CCOc1ccc(S(=O)(=O)N2CCCC2c2ncc[nH]2)c(C)c1", + "CS(=O)(=O)N[C@@H]1CC(Cn2ccnc2-c2ccccc2)C[C@H]1O", + "Cn1cnc2cc(C(=O)NS(=O)(=O)CC3CCCCC3)ccc21", + "CC(C)n1cnc(S(=O)(=O)NCC2(O)Cc3ccccc3C2)c1", + "O=C(CC1CSc2nc3c(c(=O)n21)CCCC3)N1CCOCC1", + "CCN=C1SC(C(=O)Nc2ccccc2OC)CC(=O)N1CC", + "CSCC[C@H](NC(=O)NCCc1c[nH]c2ccccc12)C(=O)O", + "CCC(CC)C(=O)Nc1nnc(-c2ccc(OC)c(OC)c2)s1", + "Cc1cccc(CS(=O)(=O)Nc2cnn(C3CCOCC3)c2)c1", + "CCOC(=O)CCC(=O)NCCn1nc(-c2cccs2)cc1C", + "CCOC(=O)c1c(NC(=O)Cn2nc(C)cc2C)sc(C)c1C", + "Cc1noc(C)c1C(=O)NCC(c1ccoc1)N1CCSCC1", + "CC(C)c1nnc(C2CCN(S(=O)(=O)c3ccccc3)CC2)o1", + "CCOc1ccccc1S(=O)(=O)NCc1cc(C2CC2)n(C)n1", + "Cn1c(=O)c2cc(C(=O)NC3CCCCCC3)sc2n(C)c1=O", + "CC(=O)Nc1cc(S(=O)(=O)N2CCN(C3CC3)C(=O)C2)ccc1C", + "CCOc1ccc(S(=O)(=O)N2CCOc3c2c(C)nn3C)cc1C", + "CCNS(=O)(=O)c1cc(-c2c(CC)noc2NC(C)=O)ccc1C", + "CCC1=C(C)CN(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)C1=O", + "COC(=O)c1cc(C(C)C)nc2c1c(C)nn2C1CCS(=O)(=O)C1", + "C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SC3CN(C4=NCCS4)C3)[C@H](C)[C@H]12", + "CC(C(=O)Nc1ccc2c(c1)OCO2)N1CCCC(O)(C(N)=O)C1", + "COC(C)(C(=O)O)C(=O)N1CCN(c2ccc(C(N)=O)cc2)CC1", + "Cc1ccc2oc(N3CCN(CCS(=O)(=O)CC(=O)O)CC3)nc2c1", + "COc1ccc(CNC(=O)N2CC3(C2)C(C(N)=O)CCS3(=O)=O)cc1", + "CCOc1ccc(S(=O)(=O)N2CC(S(=O)(=O)c3nccn3C)C2)cc1C", + "COc1ccccc1S(=O)(=O)N1CCC(S(=O)(=O)c2nccn2C)CC1", + "CC(C)CC(NC(=O)CCNC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O", + "Cc1ccc(-c2nc(C(=O)N3CCCCC3C)cs2)n1C", + "CCc1cccc2sc(NCCCN3CCCC3=O)nc12", + "Cc1cc(C)c(-c2nnc(NC(=O)C(C)(C)C)s2)c(C)c1", + "OC1CCN(C2CCN(c3nc4ccccc4s3)CC2)C1", + "Cc1cc(C)c2sc(NC(=O)CCC3CCCC3)nc2n1", + "Cc1cnc(N2CCC(COc3ncccc3C)CC2)s1", + "Cc1nc(CN2CCCC(COc3ccncc3)C2)cs1", + "O=c1[nH]c(NC2CCCCC2)nc2sc3c(c12)CCCC3", + "O=C(NCCCCN1CCCC1)c1nc2ccccc2s1", + "CN(C)CCN(C(=O)C1CCC1)c1nc2ccccc2s1", + "CCC(=O)Nc1nnc(SCc2ccc(C(C)(C)C)cc2)s1", + "Cc1nn(C)c(C)c1C(=O)N1CCSC(c2cccs2)CC1", + "c1ccc2nc(N3CCC(N4CCNCC4)C3)cnc2c1", + "Cc1[nH]ncc1CN(C)c1nc(C2CC2)nc2c1CCC2", + "CC(C)n1cccc1C(=O)N1CCN(c2ncccn2)CC1", + "CN1CCN(c2ccc(-c3noc(CC4CC4)n3)cn2)CC1", + "Cc1nc2n(n1)CC(C(=O)Nc1ccccc1N(C)C)CC2", + "Cc1cc(C)c(CNc2ncnc3c2CN(C)CC3)c(=O)[nH]1", + "Cc1cc(NC(=O)N2CCC(Cc3cnn(C)c3)C2)ccn1", + "CCOc1cccnc1N1CCN(c2cc(C)ncn2)CC1", + "O=C(CCC1CCNCC1)Nc1ccc(-c2ncn[nH]2)cc1", + "CCCc1nccnc1NC(=O)c1cc(C2CC2)nn1CC", + "Cn1ccc(-c2[nH]ncc2C(=O)NC2CC23CCCCC3)n1", + "O=C(c1cn2c(n1)CCCC2)N1CCC(c2ccn[nH]2)CC1", + "O=C(NCC1CC1)C1CCCN(c2ncnc3[nH]ccc23)C1", + "N#Cc1cccnc1N1CCN(C(=O)NCC2CCC2)CC1", + "Cc1cn2nnc(C(=O)N3CCCC3C3CCCC3)c2c(=O)[nH]1", + "CC(C)C(NC(=O)[C@H]1CCCC(=O)N1)c1nnc2ccccn12", + "CN(Cc1cnn(C)c1)C(=O)c1cc(N2CCOCC2)ccn1", + "Cc1cc(C(=O)N2CC(=O)NCC2(C)C)c2c(C)nn(C)c2n1", + "Cn1cc(-c2nc(C3CCCCCN3C(=O)C3CC3)no2)cn1", + "CCOc1cccc(N2CCN(c3nccc(OC)n3)CC2)n1", + "CC(C)(C)C1CCN(C(=O)c2nc3cncnc3[nH]c2=O)CC1", + "CC(C)n1cnnc1C1CCN(C(=O)c2cncc(O)c2)CC1", + "COCCC1(CNC(=O)Nc2cccc(-n3ccnn3)c2)CC1", + "Cc1cnn(CC(=O)NCc2ccncc2O[C@H]2CCNC2)c1", + "C=CCN1CCCC1CNC(=O)c1cc2n[nH]nc2cc1OC", + "C=CCN1CCCC1CNC(=O)c1cc2[nH]nnc2cc1OC", + "COc1cc(NC(=O)CCC2CCCC2)cc(-n2cnnn2)c1", + "Cc1n[nH]c(C)c1CCC(=O)N1CCC(Oc2cccnn2)C1", + "CC(C)(C)c1cn2nc(C(=O)N3CCCC3C(N)=O)ccc2n1", + "COCC(=O)N1CCN(c2cc(-n3cccc3)nc(C)n2)CC1", + "Cc1cc(N(C)C)nc(N2CCN(C(=O)c3ccco3)CC2)n1", + "COc1ccc(C(=O)Nc2cnc(N(C)C)nc2N(C)C)cc1", + "Cn1nccc1-c1ccc(CNC(=O)NC2CCOCC2)cn1", + "COc1ccc(NC(=O)NCc2nccc(N(C)C)n2)c(C)c1", + "COc1ccc(Cc2c(N)nc(N3CCOCC3)nc2N)cc1", + "Cc1ccc(N2CC(N(C)C(=O)Cc3c(C)noc3C)C2)nn1", + "Cc1cnn(C2CC3CCC(C2)N3c2cc(=O)n(C)c(=O)[nH]2)c1", + "Cc1cc(N2CCC(N3CC(=O)N(C4CC4)C3=O)CC2)ncn1", + "Cc1ccc(OCC2CCN(C(=O)c3cc(C)nn3C)C2)nn1", + "Cc1cnn(CC2CN(C(=O)Cn3cnc(C)c(C)c3=O)C2)c1", + "CCOc1ccc(NC(=O)NCc2nccc(N(C)C)n2)cc1", + "CCCc1cc(C(=O)N2CCC(n3cc(C(=O)O)cn3)CC2)n[nH]1", + "Cn1c(=O)c2cc(NC(=O)CCC3CCNC3)cnc2n(C)c1=O", + "Cc1nn(C)c2ncc(NC(=O)N3CCOC4(CCOC4)C3)cc12", + "O=C(Nc1cnn(CCN2CCOCC2)c1)c1cc(C2CC2)on1", + "NC(=O)c1cccnc1N1CCN(C(=O)C2CCNC(=O)C2)CC1", + "CCc1nc(-c2ccc(N3CCN(C(=O)COC)CC3)nc2)no1", + "Cc1cnc2c(c1N1CCC(C(N)=O)CC1)c(=O)n(C)c(=O)n2C", + "Cc1cn2c(nc3c2c(=O)n(CCN2CCCCC2)c(=O)n3C)o1", + "CCOC(=O)C1CCN(C(=O)Nc2ccc3c(c2)nnn3C)CC1", + "CCOc1ccc(C(=O)NCc2nc(OC)nc(N(C)C)n2)cc1", + "O=C(NCCn1cncn1)c1ccccc1S(=O)(=O)N1CCCCC1", + "N#Cc1ccc(N2CC3CCN(S(=O)(=O)N4CCOCC4)C3C2)nc1", + "CC(C)c1nc(S(=O)(=O)NCC(c2ccco2)n2cccn2)cn1C", + "COc1ncc(C)cc1NC(=O)N1C[C@@H](OC)C[C@@H]1c1nnc(C)o1", + "NC(=O)c1ncn([C@@H]2O[C@H](CNCc3ccccc3)[C@@H](O)[C@H]2O)c1N", + "Cc1oc2nc3c(c(=O)n(CCN4CCOCC4)c(=O)n3C)n2c1C", + "COC(=O)Cn1c(C(C)(C)C)cn2c3c(=O)n(C)c(=O)n(C)c3nc12", + "O=C(Nc1cccc2nsnc12)C1CCN(S(=O)(=O)N2CCOCC2)CC1", + "O=C1CC[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(=O)O)N1", + "Cc1nc(C)c(C(=O)Nc2c(C)nc(N3CCCC3)nc2C)s1", + "Cc1nc(NCCNC(=O)c2cccs2)cc(N2CCCC2)n1", + "CC(C)(C)NC(=O)CSc1nnc2n1CCN2c1ccccc1", + "Cc1cc(N2CCCC2)nc(CNC(=O)c2sc(C)nc2C)n1", + "CSc1nc(C)c(C)c(N2CCN(c3ccccn3)CC2)n1", + "CCN(CC)Cc1nnc2sc(CCc3ccccc3)nn12", + "CCNc1nc(NCC)nc(N(C#N)CCOc2ccccc2)n1", + "Cc1cc(N2CCC(NC(=O)c3cnc(N(C)C)cn3)C2=O)n(C)n1", + "CN(C)c1ccc(N2CCN(C(=O)COc3ncccn3)CC2)nn1", + "Cn1c(=O)c2c(ncn2CC(=O)Nc2nnc(CC(C)(C)C)s2)n(C)c1=O", + "NC(N)=NCCC[C@H](NC(=O)CCn1nnc2ccccc2c1=O)C(=O)O", + "CCNc1ccnc(N2CCN(c3nccn4c(C)nnc34)CC2)n1", + "Cc1nnc2ccc(N3CCN(c4cc(N(C)C)ncn4)CC3)nn12", + "CN(C)c1cc(N2CCN(c3ncnc4c3cnn4C)CC2)ncn1", + "Cc1ccc(S(=O)(=O)N(c2nc(N(C)C)nc(N(C)C)n2)n2cnnc2)cc1", + "CCCCCCCc1cc(=O)c2ccccc2[nH]1", + "Cc1cc(C)c(C)c(S(=O)(=O)NCCc2ccsc2)c1C", + "O=C(O)[C@H]1CC=C[C@H](NC(=O)[C@H]2C[C@H]3C=C[C@@H]2CC3)C1", + "Cc1cccc(C(=O)N2CCC(CC(=O)O)CC2)c1C", + "CC(NC(=O)C1CCc2ccccc2C1)C(C)C(=O)O", + "CC(C)(C)CC(=O)N1Cc2ccccc2CC1C(=O)O", + "CC(C)(C)CC(=O)N1CC(CC(=O)O)c2ccccc21", + "Cc1ccccc1CC(=O)N1CCC(CC(=O)O)CC1", + "Cc1ccc(C(=O)N(CCC(=O)O)CC2CC2)cc1C", + "CO[C@H]1CC=C2CCN3CCC4=C(CC(=O)OC4)[C@]23C1", + "COc1ccc([C@@H]2CNC(=O)C2)cc1OC1CCCC1", + "CN1[C@@H]2CC[C@H]1CC(OC(=O)C(O)c1ccccc1)C2", + "COc1ccc(C2CNC(=O)C2)cc1OC1CCCC1", + "CC(C)CNC(=O)CC/C=C/c1ccc2c(c1)OCO2", + "COC(=O)[C@]12CCCN1C[C@H](OCc1ccccc1)C2", + "CC(C)CNC(=O)/C=C/CCc1ccc2c(c1)OCO2", + "Cc1cc(C)c2c(c1)N(C(=O)C1CCS(=O)(=O)C1)CCC2", + "CC1CC2CCCCC2N1C(=O)c1scc2c1OCCO2", + "Cc1cc(C(=O)NCCC(CCO)c2cccs2)c(C)o1", + "O=C(CC1CCCCO1)NCCc1cccc(C(=O)O)c1", + "COc1cccc(CC(=O)NC2CCC(C(=O)O)CC2)c1", + "O=C(O)CCN(Cc1ccccc1)C(=O)C1CCOCC1", + "CO[C@H]1CCCC[C@@H]1NC(=O)c1cccc(CC(=O)O)c1", + "CC(Oc1ccccc1)C(=O)N1CCC(CC(=O)O)CC1", + "COc1cc(OC)cc(C(C(=O)O)N2CC=C(C)CC2)c1", + "COc1ccccc1CC(=O)N1CCC(CC(=O)O)CC1", + "O=C(O)[C@H]1C[C@H]2OCC[C@H]2N1C(=O)[C@H]1C[C@H]2C=C[C@@H]1CC2", + "COc1ccc(OC)c2c1CC[C@](NC(C)=O)(C(C)=O)C2", + "CC1CCCC(C)N1C(=O)COc1ccc(C(=O)O)cc1", + "CCOC(=O)C1CCCN(C(=O)OCc2ccccc2)C1", + "O=C(O)CC1CCCCN1S(=O)(=O)c1ccc2c(c1)CCC2", + "COc1cccc2cc(C(=O)NCC(C)(O)CCSC)oc12", + "COC(=O)CSC1CCN(C(=O)COc2ccc(C)cc2)C1", + "O=C(C1CC=CCC1)N1CCC(S(=O)(=O)Cc2ccco2)C1", + "O=C(O)C1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1", + "CCCOc1ccccc1NC(=O)[C@H]1C[C@@H](C)[C@H](C(=O)O)O1", + "COc1cc(C(=O)O)ccc1CCNC(=O)C1(C)CCCO1", + "CCOc1ccccc1CNC(=O)[C@H]1C[C@@H](C)[C@H](C(=O)O)O1", + "CC1(C)CN(C(=O)c2ccc(OCC(=O)O)cc2)CCCO1", + "COC(=O)C1CCC(CO)N(C(=O)OCc2ccccc2)C1", + "O=C(NCC1(OCCO)CCCC1)c1ccc2c(c1)OCO2", + "COC(=O)C1CC(OC)CN1C(=O)Cc1cccc(OC)c1", + "COC(=O)c1ccc(OC(=O)CCCCCCC(=O)NO)cc1", + "COc1cc(C(=O)O)ccc1S(=O)(=O)N(CC1CCOC1)C1CC1", + "COc1ccc(CC(=O)O)cc1S(=O)(=O)N1CCC2(CCO2)CC1", + "COCCOCCOc1ccc(C2=N[C@@](C)(C(=O)O)CS2)c(O)c1", + "COc1cc(C(=S)N2CCCCC2)cc(Br)c1OC(C)C", + "CC(C)(C)NC(=O)C1CCN(Cc2c(F)cccc2Cl)C1", + "CCN(CC)CCCNc1ccnc2cc(Cl)ccc12", + "CC(C)NC(=O)CN(C)C1CCN(c2ccccc2Cl)C1=O", + "CC(Cc1cccc(Cl)c1)C(=O)N1CCCN(C(N)=O)CC1", + "O=C(NCC1(N2CCOCC2)CCC1)Nc1ccccc1Cl", + "CC[C@H](CO)NC(=O)NC1CCCN(c2ccccc2Cl)C1=O", + "Cc1cc(Cl)ccc1OC(C)C(=O)N1CCCN(C(N)=O)CC1", + "CC(C(=O)Nc1cc([N+](=O)[O-])ccc1Cl)N(C)CC1CCCC1O", + "CC(C)C(=O)NC(=S)Nc1cccc(Cl)c1N1CCCCC1", + "CC(NCC1(c2ccc(Cl)cc2)CCOCC1)c1nnnn1C", + "Cc1ccc(CNC(=O)NCC(C)(C)C)c(-n2cc(Cl)cn2)n1", + "CCCN(CCC)c1nc(N)nc(-c2cc(Cl)ccc2OC)n1", + "Cc1cc(CC(=O)N[C@@H]2CC(Cn3cc(Cl)cn3)C[C@H]2O)n(C)n1", + "CN(c1ncc(Cl)cn1)C1CCN(Cc2nnc3n2CCC3)CC1", + "COc1ccc(Cl)cc1CC(=O)NC1CCCCC1CO", + "COc1cc(NC(=O)CCC2CCCC2)c(OC)cc1Cl", + "COCC(C)Oc1ccc(Cl)cc1S(=O)(=O)NC(=O)C1CCCOC1", + "COc1nc(C)cc(C)c1CNC(=O)C1CCC(F)(F)CC1", + "CN1C[C@@H]2CN(C(=O)NCc3cc(OCC(F)F)ccn3)C[C@@H]2C1", + "C[C@H]1C[C@@H](C(F)F)n2ncc(C(=O)N3CCO[C@H]4CCC[C@H]43)c2N1", + "O=C(Nc1ccc(N2CCCCC2)nc1)N1CCOCC(F)(F)C1", + "CN(C)C(=O)N1CCC(CNC(=O)Nc2c(F)cccc2F)CC1", + "Cn1ncc(C(=O)N2CC3(C)CC2CC(C)(C)C3)c1C(F)(F)F", + "C[C@H]1Cc2c(C(=O)NC3CCC(O)(C(F)(F)F)CC3)n[nH]c2[C@@H](C)O1", + "CCCNC(=O)CN1CCC(Nc2cc(C(F)(F)F)nc3ncnn23)CC1", + "CC1(C(=O)N2CCN(c3ccccc3F)CC2)CCNC1", + "CN(C)C(=O)CCNC(=O)N1CCCC1c1cccc(F)c1", + "CN1CCOC(CNC(=O)NC2CC2c2cccc(F)c2)C1", + "CC(C)CNC(=O)CN1CCN(Cc2ccc(F)cc2)C1=O", + "O=C(Nc1ccccc1F)NC1CCN(C2CCOCC2)C1", + "CCNC(=O)NC1CCCC(OC(=O)Nc2ccc(F)cc2)C1", + "O=C(NC1CCC1)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1", + "COc1cc(C(=O)N(C)C)ccc1NC(=O)N1CCC(F)(CO)C1", + "Fc1ccc(N2CCN(C(=S)NC3CCCC3)CC2)cc1", + "Cc1nc(NCCNS(=O)(=O)c2cc(F)ccc2C)cc(N(C)C)n1", + "CCNc1nccc(N2CCN(c3ncnc(CC)c3F)CC2)n1", + "Cc1[nH]c2ccccc2c1NC(=O)CCC(C)(C)C", + "O=C(NCc1cccnc1)C1CC1C1CCCCC1", + "COc1cccc(CCNC(=O)[C@H]2C[C@H]3OCC[C@H]3N2)c1", + "CC(C(=O)N1CCCN(CC(=O)O)CC1)c1ccccc1", + "COc1c[nH]c(C(=O)N[C@@H]2C[C@H]2C2CCCCC2)cc1=O", + "O=C(CCC1CCCNC1)NCc1ccccc1C(=O)O", + "C[C@H]1OCCO[C@H]1C(=O)N1CCC(c2ccccn2)CC1", + "O=C(O)CCC1CCCN(C(=O)CCc2cccnc2)C1", + "COc1ccccc1N1CCN(C(C(=O)O)C2CC2)CC1", + "COc1ccc(OCC(=O)N2CCN3CCCC3C2)cc1", + "CC1CN(C(=O)c2cccn(C3CC3)c2=O)C(C)C(C)O1", + "Cc1ccc(O)c(C(=O)NCC(=O)NC2CCCCC2)c1", + "COc1cc(C)c(NC(=O)[C@H]2CCCC(=O)N2)c(C)c1C", + "COc1ccccc1C1(CNC(=O)N2CCOCC2)CC1", + "COc1ccc(OC)c(C(=O)N[C@@H]2CN3CCC2CC3)c1", + "C/C(=C/C=C\\C=C\\Cc1cnco1)[C@@H](O)C(C)(C)C(N)=O", + "CCC(C)[C@H](NC(=O)N1CCCc2ccccc21)C(=O)O", + "Cc1ccc(NC(=O)CN2CCC(C(=O)O)CC2)c(C)c1", + "CC(C)(C)OC(=O)CN1C(=O)[C@@H](N)CCc2ccccc21", + "CC(C)(C)OC(=O)N[C@@H](CO)Cc1c[nH]c2ccccc12", + "CS(=O)(=O)N1CCC(C(=O)NC2(c3ccccc3)CC2)CC1", + "Cc1ccccc1S(=O)(=O)NC1CCN(C(=O)C2CC2)CC1", + "NS(=O)(=O)Cc1cccc(C(=O)NC2CC23CCCCC3)c1", + "CCS(=O)(=O)N1CCN(C(=O)C2(c3ccccc3)CC2)CC1", + "CCOc1ccc(C(C)(C)C)cc1S(=O)(=O)n1ccc(C)n1", + "CC1CCc2nc(NC(=O)C3CCCCC3C(=O)O)sc2C1", + "O=C(NC1CCCC1)c1ccc(N2CCCCS2(=O)=O)cc1", + "CC(C)S(=O)(=O)Nc1ccc2c(c1)CN(C(=O)C1CC1)CC2", + "CN(C)C(CNS(=O)(=O)CCc1ccccc1)c1ccco1", + "CC(=O)Nc1ccc(S(=O)(=O)NCC2CC3CCC2C3)cc1", + "CN(c1ccc(C(=O)NC2CC3CCC2C3)cc1)S(C)(=O)=O", + "O=C1CCCN1c1ccc(NS(=O)(=O)C2CCCCC2)cc1", + "COc1cc(NC(=O)[C@H]2CCCC(=O)N2)ccc1OC(C)C", + "NC(=O)C(O)C(Cc1ccccc1)NC(=O)OC1CCCC1", + "Cc1cccc(C(NC(=O)N(C)C2CCOCC2)C(=O)O)c1", + "CC(C)c1ccc(C(=O)NC2(CC(=O)O)CCOCC2)nc1", + "O=C(NCC1COc2ccccc2O1)NC1CCC(O)CC1", + "CC(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)O)C(C)C", + "COc1cc(/C=C/C(=O)NCCCCNC(C)=O)ccc1O", + "O=C(O)CCCC(=O)Nc1ccc(CN2CCOCC2)cc1", + "CCOC(=O)Nc1ccc2c(c1)N(CC)C(=O)C(C)(C)CO2", + "CCCC(=O)Nc1cc(C(=O)OC)ccc1N1CCOCC1", + "CCOC(=O)CCC(=O)N1CCC(Oc2ccc(C)cn2)C1", + "COc1ccc(CN2CCNC(=O)C2CC(=O)O)c(C)c1C", + "COc1cccc(C(=O)N2CCN(C(C)C(=O)O)CC2)c1OC", + "CC(NC(=O)c1ccco1)C(=O)N1CCCC(CCC(=O)O)C1", + "CC(O)(CNC(=O)NC1CCOCC1)c1ccc2c(c1)OCO2", + "COC(=O)CCCNC(=O)c1ccnc(OC2CCOCC2)c1", + "COCCN(CCOC)C(=O)CCn1c(=O)oc2ccccc21", + "COCCOc1cc(C(=O)NC2(C(=O)OC)CCCC2)ccn1", + "CSCCC(NC(=O)OCc1ccccc1)C(=O)NC(C)C(=O)O", + "COC(=O)C(CCSC)NC(=O)CNC(=O)c1ccc(OC)cc1", + "CCn1cnnc1NC(=O)c1ccc(C(C)(C)CC)cc1", + "O=C1CC2(CCN(c3ncnc4c3CCCCC4)C2)CN1", + "Cc1nn(-c2ccccn2)c(C)c1CNCC1CCCO1", + "CCC(C)(C)c1ccc(C(=O)Nc2nc(C)n(C)n2)cc1", + "CC(C)C(CN(C)C)NC(=O)c1nncc2ccccc12", + "CCN(CC)CCNC(=O)c1ccc2cc(N)ccc2n1", + "Cc1nc(C2(NC(=O)c3cccn3C(C)C)CCCC2)no1", + "O=C(CCC1CCNC1)NCCn1c(=O)[nH]c2ccccc21", + "COc1ccc(N(C)C(=O)c2cc(C(C)(C)C)nn2C)cn1", + "COCC1(CNC(=O)c2c[nH]c3ncccc23)CCNCC1", + "CN1C[C@@H]2[C@@H](CCCN2C(=O)c2cnn(C3CCC3)c2)C1=O", + "Cc1cc(C)c2c(OCC(=O)N3CCC3(C)C)nn(C)c2n1", + "CO[C@@H]1C[C@@H](COc2cccnc2)N(Cc2ccnn2C)C1", + "CCn1nncc1C(=O)NC(C)c1ccc(OC(C)C)cc1", + "CCn1c(=O)c(NCCNC(=O)C(C)C)nc2ccccc21", + "CC(c1cccc(O)c1)N(C)C(=O)c1cn(C(C)(C)C)nn1", + "Cn1[nH]c(CN2CCC(COc3ccccc3)CC2)nc1=O", + "Cc1cc(C2CCCN(C(=O)NCCc3ccco3)C2)n[nH]1", + "CNc1ccccc1C(=O)N1CCC(N2CCNC2=O)CC1", + "CCOC(=O)Cc1nc2ccc(N3CCN(C)CC3)cc2[nH]1", + "C=CC(C)(C)c1[nH]cnc1/C=C1\\NC(=O)C(C(C)C)NC1=O", + "O=C(NC1CC1)C1CN(c2ncnc3c2CCCC3)CCO1", + "O=C(NC1CC1)C1CN(c2cc(C3CCC3)ncn2)CCO1", + "O=C(N1CCOCC1)N1CCC2CN(c3ccccn3)CC21", + "Cc1cccc(OCC2CCCN(Cc3noc(C)n3)C2)n1", + "O=C(C1CCCCO1)N1CC2CN(c3ncccn3)CC2C1", + "CC(=O)N1CCC(C(=O)NC2CN(c3ccccn3)C2)CC1", + "Cc1nc(CN2CCC(COc3ccncc3C)CC2)no1", + "Cc1cc(OCC2CCN(Cc3nc(C)no3)CC2)ccn1", + "CCOc1ccc2nc(C(=O)NC3CCCCCC3)cn2n1", + "CC(C)(C)c1cn2nc(C(=O)NCC3CCCO3)ccc2n1", + "CN(C)c1cccc(C(=O)N2CC(N3CCNC(=O)C3)C2)c1", + "Cc1nc(Cn2cccc2C(=O)NC2CCCCCC2)no1", + "COc1ncccc1CNC(=O)CCc1c(C)nn(C)c1C", + "COc1cc2c(cc1OC)CN(Cc1nnc(C)n1C)CC2", + "Cc1noc(C)c1CN1CCCC(c2nc(C3CC3)no2)C1", + "Cc1ccn2cc(C(=O)NCCCN3CCOCC3)nc2c1", + "CCc1onc(C)c1C1CCCN1C(=O)c1ccnn1CC", + "COCCn1nc(C)c(NC(=O)N2CCc3sccc3C2)c1C", + "O=C(N1CCC(n2nc(C3CC3)[nH]c2=O)CC1)C12CSC(C1)C2", + "N#Cc1ccnc(N2CCN(S(=O)(=O)CC3CCCC3)CC2)c1", + "CC(NC(=O)Nc1cc(C2CCCOC2)nn1C)c1cccs1", + "O=S1(=O)N=C(CN2CCN(CC3CC3)CC2)Nc2ccccc21", + "Cc1ccc(CN(C)C(=O)Nc2cc(C3CCCO3)nn2C)s1", + "CCCc1nc(SC2CCCC2)c2c(=O)n(C)c(=O)n(C)c2n1", + "CCn1cccc(-c2nnc(SCC3CCOCC3)n2C)c1=O", + "Cc1cc(C)c(C#N)c(N2CCC(NS(=O)(=O)C3CC3)CC2)n1", + "CCCCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SC", + "Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(n3ccnn3)C2)c1C", + "Cc1ccc(NCCNS(=O)(=O)c2cc(C)c(C)cc2C)nn1", + "CC(C)(C)NC(=O)N1CCCC(c2nnc(-c3ccsc3)o2)C1", + "Cc1nn(CCNC(=O)N2CCOCC2)c(C)c1-c1ccsc1", + "Cc1nc2ccccc2n1C1CCN(S(=O)(=O)N2CCCC2)C1", + "CCOc1ccc(-c2noc(CN(CC(N)=O)C(C)C)n2)cc1", + "Cc1cc(C(=O)NC2CCC(=O)NC2=O)nn1C1CCCCC1", + "COc1cc(C(=O)N2CCCC(C(=O)N3CCCC3)C2)ncn1", + "CC(=O)N1CCCC(C(=O)Nc2cc(C(=O)N(C)C)ccn2)C1", + "COCCc1ccnc(NC(=O)N2CC(NC(=O)C3CC3)C2)c1", + "CCCOCC(=O)N1CCC(n2c(=O)[nH]c3cccnc32)CC1", + "COc1cc2ncnc(N3CCN(CCO)CC3)c2cc1OC", + "CN1CC(C(=O)NC2CCC(Oc3ncccn3)CC2)CC1=O", + "CCOC(=O)N1CCN(c2ncc3c(n2)CC(C)CC3=O)CC1", + "COCCn1c(C)cc(C)c(C(=O)NCCn2cccn2)c1=O", + "Cc1ccc(OC2CCCN(C(=O)C3CC(=O)N(C)C3)C2)nn1", + "CC(C)(C)OC(=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1", + "COc1cc(OC)cc(C(=O)NC(Cn2nccn2)C(C)C)c1", + "CC(C)(C)NC(=O)N1CCC(c2nnc(-c3ccco3)o2)CC1", + "CCCNC(=O)c1nnn(-c2ccc(OCC)cc2)c1COC", + "Cc1nc(C(=O)N2CC[C@@H](NC(=O)C3CCCSC3)C2)cc(=O)[nH]1", + "CN1CCC(N2CCC(NC(=O)c3ccc(C(N)=O)s3)CC2)C1=O", + "CC1(C)CCCCC1CC(=O)NS(=O)(=O)c1ccc2n[nH]nc2c1", + "CCOC(=O)c1sc2nc(CN3CCN(C)CC3)[nH]c(=O)c2c1C", + "CN(C1CCCN(c2nc3ccccc3c(=O)n2C)C1)S(C)(=O)=O", + "COCc1noc(C2CCCCN2CC(=O)NCc2cccs2)n1", + "Cc1nc(S(=O)(=O)N2CCCN(C(=O)Cc3cccs3)CC2)cn1C", + "CCn1cnc(S(=O)(=O)N2CCC(C(=O)NCc3cccs3)CC2)c1", + "COC(=O)c1cccc(NC(=O)CNC2(C(N)=O)CCCCC2)n1", + "Cc1noc(C)c1CN1CCN(C(=O)CN2C(=O)CCC2=O)CC1", + "Cn1c(=O)oc2cc(S(=O)(=O)N3CCC(N4CCNCC4)C3)ccc21", + "CC(C)Nc1ccc(C(=O)N2CC3(C2)C(C(N)=O)CCS3(=O)=O)cn1", + "CCOC(=O)CN1CCCN(S(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)CC1", + "Cc1cnc(C2CCN(C(=O)c3ccn(C(C)C)n3)CC2)s1", + "CCCn1cc(C(=O)N2CCCC(Cc3nccs3)C2)cn1", + "Cc1ccc(C(C)C)c(OCCSc2nc(N)cc(N)n2)c1", + "Cc1nc(C)c(CN2CCC(COc3cnccn3)CC2)s1", + "COc1cccc(NCc2n[nH]c(=S)n2C2CCCCC2)c1", + "Cc1nn(C)c(C)c1C(=O)NC1CCN(Cc2ccsc2)C1", + "COc1cccc(N2CCN(c3nc(C(C)C)ns3)CC2)c1", + "CCOc1ccc(NC(=S)NNC(=S)NC2C=CCCC2)cc1", + "Cn1c(SCC(=O)NCc2cccs2)nnc1C1CCCCC1", + "CCn1c(C(=O)Nc2ccccn2)nnc1N1CCC(OC)CC1", + "COCC1(C)CCN(C(=O)Nc2cnn(-c3ncccn3)c2)CC1", + "CN1CCN(c2cc(N3CCC4(CNC(=O)C4)C3)ncn2)CC1=O", + "COC(=O)N1CCCC(Nc2nnn(C)n2)c2cc(C)cc(C)c21", + "Cc1ncnc(OCC2CCN(C(=O)Cn3cncn3)CC2)c1C", + "CN(CCC#N)C(=O)CCn1cnc2c(cnn2C(C)(C)C)c1=O", + "CC(C)(C)OC(=O)N1CC2CN(c3ccc4nncn4n3)CC2C1", + "CCOc1nccnc1N1CCC(N(C)C(=O)c2ccnn2C)C1", + "Cc1nnc2ccc(N3CCCN(C(=O)C4CCOC4)CC3)nn12", + "CCOC(=O)N1CCN(c2nccnc2-n2nc(C)cc2C)CC1", + "CC(=O)Nc1cnn(C2CCN(C(=O)c3c(C)nn(C)c3C)C2)c1", + "Cn1ncc2c(N3CCCC(C(=O)N4CCSCC4)C3)ncnc21", + "CN(C1CCCCC1)C(c1cnn(C)c1)c1sc2ncnn2c1O", + "CC1OC(=O)C[C@@H]2C(C(=O)O)=CO[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12", + "CCCCOC(=O)c1ccccc1C(=O)OCCCC", + "COc1cc(/C(C)=C/C(C)CCCC(=O)O)oc(=O)c1C", + "CCOc1ccc(Br)cc1CNC1CN2CCC1CC2", + "CC1(C)CC(NC(=O)c2cccc(Br)c2)CC(C)(C)N1", + "CC(C)(C)NC(=O)C1CCN(Cc2ccccc2Br)C1", + "OCC(NCC(O)c1ccc(F)cc1Cl)C1CCCCC1", + "COc1ccc(Cl)cc1CN(C)C(=O)NC1CCCOCC1", + "COC(=O)NCCO[C@@H](c1cccc(Cl)c1)[C@@H]1CCCNC1", + "CC(C)(Oc1ccc(Cl)cc1)C(=O)NCCN1CCOCC1", + "Clc1cnccc1OCC1CCN(CC2COCCO2)CC1", + "CC(C)c1ccc(Cl)c(S(=O)(=O)NC2CCN(CC(=O)O)CC2)c1", + "CC(C)N1CCN(C(=O)c2cc(NC3CC3)ncc2Cl)CC1", + "Cc1c(Cl)cncc1NC(=O)N1CCCN(C(=O)C(C)C)CC1", + "O=C(NC1CCOCC1)N1C2CCC1CC(n1cc(Cl)cn1)C2", + "CC(C)c1noc(CN2CCC(N(C)c3ncc(Cl)cn3)CC2)n1", + "Cc1cc(C(F)F)nn1CC(=O)NC(C)C1CC2CCC1C2", + "Cc1c(C(=O)NC2CCC(F)(F)CC2)cnn1C1CCOCC1", + "Cc1c(C(=O)N2CCCC2)c(C(F)(F)F)nn1C1CCN(C)CC1", + "OC(CN1CCN(Cc2ccccc2F)CC1)C1CC1", + "COCC(C)NC(=O)N1CCC(Cc2ccc(F)cc2)C1", + "O=C(NCC1CCCN(c2ccc(F)cn2)C1)C1CCCN1", + "CC1(CNC(=O)N2CCN(c3ncccc3F)CC2)CCOC1", + "CC(C)c1nc(N2CCN(C(=O)C3CCOC3)CC2)[nH]c(=O)c1F", + "CCc1ncnc(N2CCCC(C(=O)N3CCSCC3)C2)c1F", + "O=C(NCc1ccc2c(c1)CNC2)NC1CCCCC1", + "CC1(C)CCC(C(=O)NC2(c3ncccn3)CCC2)C1", + "O=C(NC1CCCC1)C1CCCN(c2ccccn2)C1", + "O=C(NC1CCCC1)N1CCC(c2ccccn2)CC1", + "CC(=O)N1CCC(CNC(=O)c2cc[nH]c2C2CC2)CC1", + "C[C@@H]1COC[C@@](CO)(CNCc2ccc(C#N)cc2)N1C", + "NC(=O)C(Cc1ccccc1)NC(=O)CCC1CCNC1", + "COc1cc(CCNC(=O)[C@]23CCC[C@H]2NCC3)ccn1", + "NC(=O)CCNC(=O)NC1CCC(c2ccccc2)CC1", + "CC(=O)N1CCC(C(=O)Nc2ccc(C(C)C)nc2)CC1", + "CCN1CCCC1CNC(=O)C(=O)NCc1ccccc1", + "COc1ccc(N2CCN(C(=O)C3CCCC3)CC2)nc1", + "CC1OCCC1(C)NC(=O)Nc1ccc(C2CCC2)cn1", + "COc1cncc(N2CCN(C(=O)C3(SC)CCC3)CC2)c1", + "CCC1CCCCN1C(=O)Cc1csc(NC(=O)C2CC2)n1", + "Cc1ccc(C)c(S(=O)(=O)N(C)Cc2c(C)nn(C)c2C)c1", + "CCCN1C(=O)C(CC(=O)NC(C)CC)Sc2ncccc21", + "CSc1ncccc1C(=O)N1CCCN(C2CCOC2)CC1", + "CCCCCc1nc2sc3c(c2c(=O)n1N)CC(C)(C)OC3", + "O=C(C1CN(Cc2nc3c(s2)CCC3)CCO1)N1CCCC1", + "Cc1ccc2c(c1)NC(=O)C(CC(=O)NCCCN(C)C)S2", + "Cc1cc(C)c(C)c(S(=O)(=O)NCCCn2ccnc2)c1C", + "O=C(c1cccs1)N1CCN(C(=O)N2CCCCCC2)CC1", + "Cc1cc(C)n(C(C)CNS(=O)(=O)c2ccc(C)c(C)c2)n1", + "CSc1ncccc1C(=O)NCC1(N2CCOCC2)CCC1", + "CCCC(=O)NC(=S)Nc1ccc(CN2CCOCC2)cc1", + "NC(=O)c1c(NC(=O)NC2CCCCC2)sc2c1CCCC2", + "COc1c(C)cnc(CN(C)C(=O)C2CC(=O)N(C)C2)c1C", + "O=C(c1ccnn1C1CCCC1)N1CCOCC12CCOC2", + "CCOc1cccc(CC(=O)NC2CCC(=O)NC2(C)C)n1", + "C=CCC1(C(=O)N2CCC(c3nc(C)no3)C2)CCOCC1", + "CCn1cc(C(=O)N2CCCCC2CC(=O)O)c(C2CC2)n1", + "Cc1ccn(CC(=O)N2CCNC(=O)C2CC(C)C)c(=O)c1", + "CNC(=O)NC(=O)CN1CCC(COc2ccccc2)CC1", + "O=C(NCCn1ccc(=O)[nH]c1=O)C1CC1C1CCCCC1", + "CC(C)Oc1ncccc1NC(=O)N1CCOCC2(CC2)C1", + "CC(C(=O)NCC1CCOCC1)n1nc2c(cc1=O)CCC2", + "COc1ncccc1CNC(=O)CC1CCN(C(C)=O)CC1", + "COc1ccc(CNCCCn2ccnc2)c(OC)c1OC", + "CCCOc1ccnc2c1c(=O)n(CCC(C)C)c(=O)n2C", + "CC(C)(C)OC(=O)N1CC(Cn2nc3c(cc2=O)CCC3)C1", + "CC1CCN(C(=O)N2CCN(C(=O)c3ccco3)CC2)CC1", + "COc1cc(OC)c(OC)cc1CNCCCn1ccnc1", + "CC(C)(C)OC(=O)N1CC(Cn2nc(C3CC3)ccc2=O)C1", + "O=C(NCC1(N2CCOCC2)CCC1)c1cc(C2CC2)on1", + "Cc1ccc(OCC2CCN(C(=O)C3CCOC3)CC2)nn1", + "Cn1cccc(C(=O)NCC2(N3CCOCC3)CCC2)c1=O", + "CC(C)(C)OC(=O)N1CCC(C(=O)Nc2ccccc2N)C1", + "CC1CCN(S(=O)(=O)NC2CCN(c3ccccc3)C2=O)CC1", + "Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCN3)CC2)cc1", + "CC1CC(NS(=O)(=O)c2cccc(N3C[C@H]4COC[C@H]4C3)n2)C1", + "CS(=O)(=O)NCC1CCCCN1C(=O)N1CCc2ccccc21", + "Cc1nc(C(C)(C)NS(=O)(=O)c2ccc(C(C)(C)C)cc2)no1", + "CS(=O)(=O)Nc1cccc2c1CCN(C(=O)NCC1CCC1)C2", + "COC(CNS(=O)(=O)c1c(C)nn(C)c1C)c1ccccc1C", + "CCOc1ccc(S(=O)(=O)NCCCn2ccnc2)c(C)c1C", + "CC1CN(CC(=O)Nc2sc3c(c2C(N)=O)CCC3)CC(C)O1", + "Cc1ccc(S(=O)(=O)N2CCN(C(=O)N3CCCC3)CC2)cc1", + "CC(C)c1cc(=O)n2c(n1)SCC2CC(=O)NCC1CCCO1", + "CCN1CCN(S(=O)(=O)c2ccc(N3CCCC3=O)cc2)CC1", + "CCOC(=O)c1ccc(NC(=S)NCCN2CCOCC2)cc1", + "COCCNC(=O)CSc1nc2ccsc2c(=O)n1CCC(C)C", + "O=C(c1cnn2c1OCCC2)N1CCOC2(CCOCC2)CC1", + "CCOC(=O)c1ccc(OC(=O)CCCCCN=C(N)N)cc1", + "COc1cc(CNC(C)(C)CO)ccc1OCc1nc(C)no1", + "CC(C)[C@H](NC(=O)Cn1nc2c(cc1=O)CCCCC2)C(=O)O", + "CC[C@@H](C)[C@H](NC(=O)Cn1nc2c(cc1=O)CCCC2)C(=O)O", + "CC(C)C[C@H](NC(=O)Cn1nc2c(cc1=O)CCCC2)C(=O)O", + "CCOC(=O)CCC(=O)N1CCCC(Oc2ccnc(C)n2)C1", + "COC(=O)c1ccc(N2CCC(NC(=O)OC(C)(C)C)C2)nc1", + "CC(=O)OC(C)(C)C(=O)N1CCC(Oc2ccnc(C)n2)CC1", + "O=C1NCCCN(S(=O)(=O)N2CCOCC2)C1Cc1ccccc1", + "CC(CN1CCCC1=O)NC(=O)NCc1ccc(S(C)(=O)=O)cc1", + "Cc1cc([N+](=O)[O-])c(C)c(S(=O)(=O)N(C)C2CN3CCC2CC3)c1", + "CCCCN(C)S(=O)(=O)c1cc(-c2nnc(C3CCCC3)o2)co1", + "CC1(C)C(=O)NCCN1C(=O)C1CCCCN1S(=O)(=O)c1cccs1", + "CCOC(=O)N1CCN(C(=O)c2ccnc(OCCOC)c2)CC1", + "Cc1noc(C)c1S(=O)(=O)NC(=O)C1CC(=O)N(C2CCCCC2)C1", + "CCOC(=O)C1CCN(S(=O)(=O)c2cc3n(c2)CCCNC3=O)CC1", + "Cc1nc(C)c2c(C)c(CNCC3CCCCO3)sc2n1", + "S=C1NCN(CCc2ccccc2)CN1CC1CCCO1", + "CCCCCOc1ccc(CSc2n[nH]c(CC)n2)cc1", + "CN(C(=O)CSC1CCCC1)C1CN(c2ccccn2)C1", + "Cc1ccc2nc(SCC(=O)N(C(C)C)C(C)C)[nH]c2c1", + "Cc1ccc2sc(NCCCN3CCOCC3)nc2c1C", + "CCN(CC)CC(=O)Nc1sc2c(c1C#N)CCCCC2", + "CC(C)CCSc1nc(N)c2c3c(sc2n1)COC(C)(C)C3", + "CC(C)CCSc1nc(N)c2c3c(sc2n1)CC(C)CC3", + "CCOc1ncnc2c1CN(CCc1cnn(CC)c1)CC2", + "Cc1cc(C2CCN(C(=O)CCc3ccn(C)n3)CC2)n[nH]1", + "CC(C)n1cc(NC(=O)c2cc(C3CCCCC3)[nH]n2)cn1", + "CC(CNC(=O)c1ccc2cc[nH]c2n1)N1CCN(C)CC1", + "CC1CCCN(CCNC(=O)c2c(N)nn3ccccc23)C1", + "OCCN(Cc1nnnn1-c1ccccc1)C1CCCCC1", + "CC1(C)CCC(CNC(=O)Cc2nc3ncccn3n2)CC1", + "c1cc2c(NC3CCN(CC4CCOC4)CC3)ncnn2c1", + "COC1CCN(Cc2cn(CCc3ccccn3)nn2)CC1", + "CCCCCN=C(N)N/N=C/c1c[nH]c2ccc(OC)cc12", + "CC(CC(=O)Nc1ccccc1-c1nn[nH]n1)CC(C)(C)C", + "CC(C)c1noc(CN2C3CCC2CC(n2cccn2)C3)n1", + "CCCCn1nnc(NC(=O)c2ccc(C(C)(C)C)cc2)n1", + "Cc1nc(C)c(C)c(N2CCN(Cc3cc(C)on3)CC2)n1", + "CC(C(=O)Nc1n[nH]c(CCC2CCCC2)n1)n1cccc1", + "Cc1cccnc1OCC1CCN(Cc2nncn2C)CC1", + "Cn1c(N2CCC(C(=O)NC(C)(C)C)C2)nc2cccnc21", + "Cc1cc(OCC2CCN(Cc3ncnn3C)CC2)ccn1", + "Cc1cc(OCC2CCN(CCn3nccn3)CC2)ccn1", + "CC(=O)N(C)C1CCN(c2cc(C)nc3cc(C)nn23)CC1", + "COc1cc(C)nc(N2CCN(Cc3c(C)noc3C)CC2)n1", + "O=C(CC1CCCC(=O)N1)NCc1nnc(C2CC2)n1C1CC1", + "CC(C)OCC(=O)Nc1c(-c2cnn(C)c2)nc2n1CCCC2", + "NC(=O)c1nccnc1N1CCC(CC(=O)N2CCCC2)CC1", + "Cc1nc(C(C)(C)NC(=O)c2cc(C3CCCCC3)[nH]n2)no1", + "C/C(CC(=O)NC1CCCCCC1)=N\\NC(=O)c1cnccn1", + "COCc1cn(C2CC3CCC(C2)N3Cc2coc(C)n2)nn1", + "CC(C)c1noc(CN2CCC(COc3cnccn3)CC2)n1", + "CC(C)(C)n1ncc2c(=O)n(CC(=O)NC3CCCC3)cnc21", + "COc1cnc(OC2CCN(Cc3cn(C)nc3C)CC2)nc1", + "COCc1nc(NC(=O)CC2(n3cccc3)CCCCC2)n[nH]1", + "COc1cnc(OC2CCN(CCn3cc(C)cn3)CC2)nc1", + "CCCn1nccc1NC(=O)NC(CC)C(=O)NCc1cccs1", + "Cc1cc(N2CCC(N(C)S(=O)(=O)C3CC3)C2)n2nc(C)cc2n1", + "CCCCS(=O)(=O)N1CCN(c2ccc(-n3cccc3)nn2)CC1", + "CC1=NNC(=O)C1CCNC(=O)c1nn(C)c2c1C[C@H](C)O[C@@H]2C", + "CCN1CCCC(NC(=O)Nc2ccc(C(=O)N(C)C)cn2)C1=O", + "O=C(CN1CCCCCC1=O)NC1CCN(c2ncc[nH]c2=O)C1", + "CCc1noc(C(C)N2CCN(C(=O)NCc3ccco3)CC2)n1", + "CCc1cc(=O)n(CC(=O)NCCOC)c(-n2nc(C)cc2C)n1", + "Cc1cnc2c(c1NCCN1CCOCC1)c(=O)n(C)c(=O)n2C", + "Cc1cn2c3c(=O)n(CCC(C)C)c(=O)n(C)c3nc2n1CCO", + "OC[C@H]1O[C@@H](n2cnc3c(NC4CCCCC4)ncnc32)[C@H](O)[C@@H]1O", + "Cc1ccc(CNn2cnnc2SCC(=O)NC(C)(C)C)cc1", + "CCc1cc(N2CCN(Cc3csc(C)n3)CC2)nc(SC)n1", + "CCc1cc(N2CCN(c3ccc(N(C)C)nn3)CC2)ncn1", + "Cc1cc(N2CCN(c3ccc(N(C)C)nn3)CC2)nc(C)n1", + "Cc1cc(N(C)C)nc(N2CCN(c3nccnc3C)CC2)n1", + "CCc1cnc(N2CCN(c3ccc(N(C)C)nn3)CC2)nc1", + "CCn1cnnc1C1CCCN(C(=O)c2cnc(N(C)C)cn2)C1", + "Cc1cc(-n2cccn2)nc(N2CCN(C(C)(C)C(N)=O)CC2)n1", + "COc1nc(N(C)Cc2cnn(C)c2)nc2c1cnn2C(C)(C)C", + "CN(C)c1cc(N2CCCC(NC(=O)c3ccnn3C)C2)ncn1", + "CCNc1ccnc(N2CCN(c3cc(=O)n(C)c(=O)n3C)CC2)n1", + "Cc1oncc1C(=O)NCc1nc(N(C)C)nc(N2CCCCC2)n1", + "Oc1ccc2c(c1)C(NC1CCC(O)CC1)CCC2", + "CC1(C)CC(OC(=O)c2ccccc2)CC(C)(C)N1", + "COc1cccc(CCC(=O)N(C)CC2CCCO2)c1", + "CN(Cc1ccc(O)cc1)C(=O)CC1(O)CCCCC1", + "CCC(C(=O)N1C[C@@H](OC)C[C@H]1CO)c1ccccc1", + "CC(C)c1ccc(C(=O)N[C@@H]2CCCC[C@H]2O)c(O)c1", + "CC(C)C(NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)O", + "CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)Cc1ccccc1", + "CCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)OC", + "CC1CCC(N(C)C(=O)CS(=O)(=O)c2ccc(O)cc2)CC1", + "Cc1ccc(CNC(=O)C2(C(C)C)COC2)cc1S(C)(=O)=O", + "CC(=O)OC(C)(C)C(=O)NCC1(c2ccsc2)CCOCC1", + "O=C(C1CCCC1)N1CCC(S(=O)(=O)Cc2ccco2)CC1", + "O=C(N1C[C@H]2COC[C@@]2(C(=O)O)C1)C1(C2CC2)CCOCC1", + "COc1cc(C(=O)OC2CCN(C)CC2)cc(OC)c1OC", + "COc1ccc(CC(=O)NCC2(O)CCOCC2)cc1OC", + "COc1ccc(S(=O)(=O)NC(=O)C2CCCOCC2)c(C)c1C", + "Cc1cc(C(=O)O)cc(S(=O)(=O)N(C)CC2CCCOC2)c1C", + "Cc1cc(C)c(S(=O)(=O)N(C)C2CCOC2)c(C)c1CC(=O)O", + "COc1ccc(S(=O)(=O)N2CCCC3(CCS(=O)(=O)C3)C2)c(C)c1", + "C[C@H]1C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@](C)(O)[C@]1(C)O)[C@H]23", + "CC1C(=O)OCC2=CCN3CCC(OC(=O)C(C)(O)C1(C)O)C23", + "COCCOc1ccc(S(=O)(=O)N2CCCC(C(=O)O)C2)cc1C", + "CC1CCCCN1CCCCOc1ccccc1Br", + "COc1cc(OC)c(CNC2CCCCCC2)cc1Br", + "N[C@@H](CCNCc1ccc(Cl)cc1)C(=O)N1CCCCC1", + "Clc1cnn(C2CC3CCC(C2)N3CC2CCOCC2)c1", + "CC(NC(=O)NCCc1cccc(Cl)c1)C(=O)NC(C)(C)C", + "NC1CCCC1CNC(=O)NCC(CO)c1ccc(Cl)cc1", + "CC1CN(CC(O)COCc2ccc(Cl)cc2)CC(C)O1", + "O=C(NCC1CCCCC1(F)F)N1CCC(c2cnc[nH]2)CC1", + "CC1(C)CC(NCc2nc(C(F)(F)F)n3c2CCCC3)CCO1", + "CC1(C)CCCN(C(=O)NCCNc2nccc(C(F)(F)F)n2)CC1", + "O=C(O)[C@H]1CC[C@@H](C2CCN(C(=O)C3(F)CCOCC3)CC2)O1", + "Cc1ccc(OCCOCCNC2CCCC2)c(I)c1", + "Cc1cc(C(C)(C)C)cc(C)c1CC1=NCCN1", + "CCCN(CCC)CCc1cccc2c1CC(=O)N2", + "Cc1cccc(C)c1NC(=O)CN1CCCCCC1", + "O=S(=O)(c1ccccc1)N1CCCSCC1CN1CCCC1", + "CCOC(=O)c1c(NC(=S)N(C)CC)sc2c1C(C)CCC2", + "Cc1csc(C(=O)NCC2(N3CCSCC3)CCOCC2)c1", + "COc1ccccc1N1CCC(NC(=O)C(C)OC)CC1", + "O=C(NCC[C@H]1CCCC[C@H]1O)N[C@H]1C[C@@H]1c1ccco1", + "CCC1(CO)CCN(C(=O)Nc2cccc(OC)c2)CC1", + "CCOc1ccccc1CNC(=O)N1CCCOC(C)C1", + "CC(C)(C)C(=O)NCc1ccnc(OC2CCOCC2)c1", + "CC(C)(C)NCC(O)COc1cccc2c1CCC(=O)N2", + "CC(C)(C)OC(=O)N1C[C@@H](O)[C@H](NCc2ccccc2)C1", + "CCc1[nH]c(=O)c(C(=O)NC2(CCO)CCOCC2)cc1C", + "CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)O", + "COc1cc(C(=O)NCCN2CCCC2)cc(OC)c1OC", + "Cc1cccc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n1", + "COc1ccc(CNC(=O)NCC2(O)CCCC2)cc1OC", + "COc1ccc(OCC(=O)NCCCN2CCOCC2)cc1", + "O=S(=O)(c1cccc(S(=O)(=O)N2CCCCC2)c1)N1CCCCC1", + "COCCN(Cc1ccccc1)S(=O)(=O)N1CCC(C(=O)O)CC1", + "CC(O)CC1CCCN1C(=O)c1sccc1S(=O)(=O)N1CCOCC1", + "O=C(O)[C@H]1CCCN1C(=O)CCCCC(=O)N1CCC[C@@H]1C(=O)O", + "COc1cc(C(CC(C)C)NC(=O)C(O)CC(N)C(=O)O)oc(=O)c1", + "O=C(c1cccs1)N1CCCSCC1CN1CCCCC1", + "Cc1nn2cc[nH]c(=O)c2c1C(=O)N(CC(C)C)CC(C)C", + "CCCN(CC(C)(C)O)C(=O)Nc1ccn2cc(C)nc2c1", + "Cn1cnc(CNC(=O)[C@H]2CCCC[C@H]2N2CCCC2=O)c1", + "CNc1ccc(NC(=O)C(=O)NC2CCCC(C)C2C)cn1", + "C[C@@H]1COC[C@@](CO)(CNCc2cccc3[nH]ncc23)N1C", + "CN(C)C(=O)[C@H]1CC[C@@H](C2CCN(c3ncccn3)CC2)O1", + "COCC1(c2noc(CCn3cc(C)cn3)n2)CCCCC1", + "CN(C)C1CN(C(=O)Nc2cccc(N3CCOCC3)c2)C1", + "CCCn1c(=O)c2[nH]c(C3CCCC3)nc2n(CCC)c1=O", + "CN1CC(CN2CCCC(COc3ncccn3)C2)CC1=O", + "Cc1cc(N2CC3CN(C(=O)OC(C)(C)C)CC3C2)ncn1", + "COCc1cn(C2CC3CCC(C2)N3C(=O)C2CCC2)nn1", + "CCOC(=O)NC1CCN(c2ncnc3c2CCCC3)CC1", + "CC(C)(C)OC(=O)N1CCN(c2ccc(C3CC3)nn2)CC1", + "CN(C(=O)OC(C)(C)C)C1CN(c2cc3c(nn2)CCC3)C1", + "Cc1cnc(OC2CCN(CC3CC(=O)N(C)C3)CC2)nc1", + "CN(c1ccccn1)C1CCN(C(=O)N2CCOCC2)CC1", + "CCc1cc(=O)n(CC(=O)NCCC2=CCCCC2)c(N)n1", + "Cc1ccc(S(=O)(=O)N2CCC(N3CCNCC3)C2)cc1C(N)=O", + "CC(C)NC(=O)NS(=O)(=O)c1cnccc1NC1CC2CCC1C2", + "CCCCn1nc2ccc(S(=O)(=O)N3CCCCCC3)cn2c1=O", + "C[C@@H]1CN(C(=O)N2CCC(n3ccc(C(=O)O)n3)CC2)C[C@H](C)O1", + "Cc1cc(NC(=O)N2CCC(NC(=O)C3CCOCC3)CC2)on1", + "COc1ncc(NC(=O)NC2CC(C)(C)OC2(C)C)cc1C(N)=O", + "CC[C@@H](C)[C@@H](CO)NC(=O)CCc1c(C)[nH]c2cc(=O)[nH]n2c1=O", + "O=S(=O)(N1CCOCC1)N1CCC(COc2ccc(C3CC3)nn2)C1", + "Cc1ccc(OC2CCN(C(=O)C3CCN(S(C)(=O)=O)CC3)C2)nn1", + "CS(=O)(=O)N1CCC(C(=O)N2CCCC(Oc3cnccn3)C2)CC1", + "Cc1csc(C(C)(C)NC(=O)c2cc(C)n(C(C)(C)C)n2)n1", + "Cc1nsc(NC2CC2)c1C(=O)N1CCC(N2CCCC2)C1", + "Cc1cc(N2CCCC(C(=O)N3CCSCC3)C2)nc(C)n1", + "O=C(NC1CCCCC1)N1CC2CN(c3nccs3)CC2C1", + "CN(C)CCCNCCCNC(=O)c1nc2ccccc2s1", + "CSc1nc(C)cc(N2CC(N3CC4CCCC4C3)C2)n1", + "Cc1nnc2c(N3CCC(NC(=O)OC(C)(C)C)CC3)nccn12", + "COC(=O)C1CCN(CCCNc2nc3c(cnn3C)c(=O)[nH]2)CC1", + "Cc1csc(N2CCN(C(=O)Nc3cnn(C(C)(C)C)c3)CC2)n1", + "Cn1ncnc1C1(O)CCN(c2nc(C3CCCCC3)ns2)CC1", + "Cc1csc(CCNC(=O)CC2(Cn3cnnn3)CCCCC2)n1", + "Cn1cnc2c(N3CCCN(C4CCSCC4)CC3)ncnc21", + "CCNc1cc(C)nc(N2CCN(Cc3csc(C)n3)CC2)n1", + "Cc1cnc(N(C)C2CCCN(c3nc(C(C)C)ns3)C2)nc1", + "Cc1nc(N2CCN(c3nc(C)ns3)CC2)cc(C(C)(C)C)n1", + "CN(C)c1ccnc(N2CCN(c3nccc(N(C)C)n3)CC2)n1", + "Cc1nc(C2CCN(C)CC2)c2n1CCN(C(=O)Cn1cnnn1)C2", + "C=CC1(C)CC(O)C(C(=C)C(=O)OC)C(O)C1C(=C)CO", + "CCOc1c(Cl)cc(CNCCN2CCOCC2)cc1OC", + "O=C(CN1CCN(C(=O)C2CCCC(F)(F)C2)CC1)NC1CC1", + "O=C(NC1CCN(C(=O)C2CC2)CC1)NC1CCC(F)(F)CC1", + "Cc1nn(CC(F)(F)F)c(C)c1CC(=O)NCC1CCCN(C)C1", + "CC(C)N1CCC(CNS(=O)(=O)Cc2ccc(F)cc2)CC1", + "CC(C)(CC(=O)N1CCCC1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N", + "CN1CCC(N(C)C(=O)C(C)(N)c2ccccc2)CC1", + "CCC(C)NC(=O)NCC(C)N1CCc2ccccc21", + "CN(C)N(C)C(=O)[C@@]1(Cc2ccccc2)CCCNC1", + "O=C(NCC1(N2CCCCC2)CCCCC1)c1ccon1", + "CC(C)(N)c1nocc1C(=O)N1CCC2(CCCCC2)C1", + "CCC(CC)n1nc(C)cc1C(=O)N[C@@H]1C=C[C@H](CO)C1", + "CC(C)Oc1ccc(C(=O)NCC(C)N(C)C2CC2)cn1", + "Cc1cnccc1NC(=O)NC(C)(CO)C1CCCCC1", + "CC(C)n1cccc1C(=O)NC1CC(=O)N(C(C)(C)C)C1", + "CCC(=O)N1CCCCC1c1nc(C2CCCCC2)no1", + "CC(C)(CNC(=O)CCn1ccccc1=O)N1CCCC1", + "CCN1CCN(C2CCN(C(=O)Cc3ccco3)C2)CC1", + "CC(C)(C)[C@H]1COC(C(C#N)C2=N[C@@H](C(C)(C)C)CO2)=N1", + "CCN(CC)C(=O)CCC1CCN(C(=O)c2ccsn2)CC1", + "O=C(CCc1nc(C2CCCC2)no1)N1CCOCC1CCO", + "CC(C)(C)c1nnc(C(=O)NCC2CCC3(CCOCC3)O2)o1", + "CCOC(=O)c1cc(C(=O)NCC2(CN(C)C)CCCC2)on1", + "CCc1c(C(=O)N2CCOCC2CCOC)[nH]c(C)c1C(N)=O", + "COc1cccc(CNCCN2CCOCC2)c1OCC(N)=O", + "CCOC(=O)C1CCN(C(=O)c2cn(CC)nc2OCC)CC1", + "O=C(N[C@H]1CS[C@@H](C(=O)O)C1)C1CCN(C(=O)N2CCCC2)CC1", + "Cc1cc(C)n(CC2CC2)c(=O)c1C(=O)NCCS(=O)(=O)N(C)C", + "Cc1nn(C(C)C)c(C)c1S(=O)(=O)NCC(OCCO)c1cccs1", + "COCCN1CCC(N2CCCN(S(=O)(=O)c3cccs3)CC2)C1=O", + "CC(C)C1CC(CC(=O)NS(=O)(=O)c2cnn3c2OCCC3)CCO1", + "CCc1cnc(OC2CCN(C3CCSCC3)CC2)nc1", + "Cc1nc(C)c(CN2CCCC(C(=O)N3CCSCC3)C2)s1", + "CCC(CC)c1cc(N[C@H]2CC[C@H](N)C2)n2nccc2n1", + "CC1(C)CCC(NC(=O)N2CCN(c3ncccn3)CC2)C1", + "O=C(CCC1CCNCC1)N1CCN(c2cnccn2)CC1", + "NC(=O)c1cc(N2CCN(CC3CCCCC3)CC2)ncn1", + "Cn1cnc(CNC(=O)NCC2C3CC4CC(C3)CC2C4)n1", + "Cc1ccc(N2CC(N(C)C(=O)NC3CCCCC3)C2)nn1", + "CCOc1ccc(N2CCN(C(=O)NC3CCCC3)CC2)nn1", + "CC(C)n1ccc(CC(=O)N2CCCC(N3CCNC3=O)C2)n1", + "CCCn1c(N2CCCCCC2)nc2c1c(=O)n(C)c(=O)n2C", + "CC(C)CN1CCn2c1nc1c2c(=O)n(CC(C)C)c(=O)n1C", + "Cc1cc(=O)nc(N2CCC(C(N)=O)(N3CCCCC3)CC2)[nH]1", + "CC(C)n1c(NC2CCCCC2)nc2c1c(=O)n(C)c(=O)n2C", + "CCCCCn1c(N2CCCCC2)nc2c1c(=O)[nH]c(=O)n2C", + "COc1nc(CNC(=O)C2CCCCC2)nc(N2CCCC2)n1", + "COc1nccnc1NC1CCN(C(=O)NC2CCCC2)CC1", + "CCc1nc(CNC(=O)N2CCC(CN3CCNC3=O)CC2)co1", + "COC1(C(=O)NC2CCN(C(=O)c3cn[nH]n3)C(C)C2)CCCOC1", + "Cc1oc(-c2[nH]ncc2C(=O)N(C)C)cc1S(=O)(=O)NCCCN(C)C", + "CCc1cc(NC(=O)NC(C)c2nc(C(C)(C)C)cs2)n(C)n1", + "Cc1nc(C)n(CC2CCCN(C(=O)NC(C)c3cn[nH]c3)C2)n1", + "CCn1nc(C)c(CNC[C@H]2CC[C@@H](c3nc(C4CC4)n[nH]3)O2)n1", + "CCCN(CCC)C1CCc2cccc(O)c2C1", + "CN(C)CC(c1ccc(O)cc1)C1(O)CCCCC1", + "NCC[C@@H](O)c1cccc(OCC2CCCCC2)c1", + "CC(C)[C@@H]1[C@H]2OC(=O)[C@@H]1[C@@H]1CC[C@@H]3CN(C)[C@H]2[C@@]31C", + "CC(=O)Oc1cc(C(C)C)c(OCCN(C)C)cc1C", + "CCCCCCCC(=O)NCc1ccc(O)c(OC)c1", + "COC(=O)CCc1ccc(OCC(O)CNC(C)C)cc1", + "CCOc1cc(S(=O)(=O)NCC2CCCO2)c(OCC)cc1C", + "Cc1nn(C(F)F)c(C)c1CC(=O)NCCC1CCN(C)CC1", + "COC1CCN(Cc2cn(CCC3CCCC3(F)F)nn2)CC1", + "CCCCOc1cccc(CCNCC(=O)N(C)C)c1", + "Cc1cccc(OCC(O)CN2CCN(C)CC2)c1C", + "COCCn1c(C)c(C)sc1=NC(=O)C1C(C)(C)C1(C)C", + "CCS(=O)(=O)NCC1CCN(Cc2ccccc2SC)CC1", + "CCCOc1ccc(C(=O)OCCN(CC)CC)cc1N", + "CCCOc1cc(N)ccc1C(=O)OCCN(CC)CC", + "COCC1(O)CCN(C(=O)c2sc(C)nc2CC(C)C)CC1", + "COCC(C)CS(=O)(=O)N1CCC[C@H]1CCc1ccccn1", + "COc1ccc(CCS(=O)(=O)NCC2CCN(C)CC2)cc1", + "CCOC(=O)c1cc(CC)sc1NC(=O)CCNC(C)(C)C", + "CCC1SC(CC)C(=O)N(CC(=O)NC2CCCCC2)C1=O", + "CC(=O)NCCc1ccc(S(=O)(=O)NC2CCCCCCC2)s1", + "COc1cc(OC)c(OC)cc1CNCCN1CCOCC1", + "COc1cc(C(C)NCC2(O)CCN(C)C2)ccc1S(C)(=O)=O", + "CCC1C(C(=O)O)CCN1S(=O)(=O)C1CN(C(=O)C2CCCC2)C1", + "CC1(C)C[C@@H]1C(=O)N/C(=C\\CCCCSC[C@H](N)C(=O)O)C(=O)O", + "Cc1n[nH]c(C)c1CCC(=O)N1CCC(N2CCCC2)C1", + "Cn1ccc(CNC(=O)N2CCCC3(CCCCC3)C2)n1", + "CN(C)c1ccc(C(C)(C)CNC(=O)N2CCCC2)cn1", + "CCC(C(=O)N1CCn2nncc2C1)C1CCC(C)CC1", + "CNC(=O)C1CCCN(C(=O)Nc2sc(C)nc2CC(C)C)C1", + "Cc1ncnc(N2CCC(S(=O)(=O)N3CCCCC3)CC2)c1C", + "Cn1nc2c(c1CN1CCCN(S(=O)(=O)C3CC3)CC1)CCC2", + "CC(C)c1noc(CN2CCCC(C(=O)N3CCSCC3)C2)n1", + "CC(C)(C)NC(=O)N1CCC(CNC(=O)Nc2cccs2)CC1", + "CC(C)CCc1noc(CNC2C(=O)NCC23CCOCC3)n1", + "Cc1noc(C)c1NC(=O)N1CCCC(CNC(=O)C(C)C)C1", + "Cc1cc(CC(=O)NC2CCN(C(=O)NC(C)(C)C)CC2)no1", + "Cc1cc(N2CCC(N3CC(CO)OC(C)(C)C3)C2=O)n(C)n1", + "CN(C)c1ccc(N2CCN(CC(=O)N3CCCC3)CC2)nn1", + "CN1CCN(C(=O)Cc2[nH]ncc2C(=O)N2CCN(C)CC2)CC1", + "CCn1c([C@@H]2C[C@H](OC)CN2Cc2ccnn2C(C)C)n[nH]c1=O", + "CCCCCC[C@H](O)[C@@H]1CCC2=C(O1)[C@H](O)CCC2=O", + "CO[C@@H]1[C@H](O)CCC2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C", + "CO[C@@H]1[C@H](O)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C", + "CCC(C)CC(=O)OC1C(=O)C(CO)=CC(O)C1C(C)C", + "CC1=CC(=O)CC(C)(C)C1CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O", + "CCC(F)(F)C(C)(C)CN[C@@H]1CC(Cn2ccnc2)C[C@H]1O", + "CC(=O)N1CCC(CNC(=O)N2CCCN(CC(F)(F)F)CC2)CC1", + "CC1(C)CC(NC(=O)CCc2cn[nH]c2)CC(C)(C)C1", + "CCn1nc(C(C)C)cc1C(=O)NC1CCOC(C)(C)C1", + "CC1CCC(n2cnc(C[C@H](CCCN)C(=O)O)c2)CC1", + "COC1(CNC(=O)N2CCN(C3CC3)C(=O)C2)CCCCC1", + "CCn1nc(C)c(CC(=O)NC(C)(C)CCC(=O)OC)c1C", + "CCCCC1CCC(C(=O)Nc2nnc(S(=O)(=O)CCC)s2)CC1", + "Cc1noc([C@H]2CCCO[C@@H]2C2CCN(C[C@@H](O)CO)CC2)n1", + "COCCN1C(=O)CN(C2CCN(C(=O)C(C)(C)C)CC2)C1=O", + "CC1CCCN(C(=O)Cc2csc(SCCN(C)C)n2)C1C", + "Cn1cncc1[C@@H]1CN(CC(=O)N2CCCCCC2)C[C@H]1N", + "CN(Cc1nnc2n1CCC2)C(=O)NC1CCCCCCC1", + "Cc1nn2c(c1C(=O)NCCN1CCCC(C)C1)NCCC2", + "CC1CCCCC1CC(=O)N1CCCC(Cc2nn[nH]n2)C1", + "CO[C@H]1C[C@@H](CN)N(c2cc(N3CCC(C)CC3)ncn2)C1", + "CCn1nc(C)c(CNC(=O)C2NCCC3CCCCC32)n1", + "CC(C)(C)n1cnc(C(=O)NC2CC(N3CCCCC3)C2)n1", + "CCNc1cc(C)nc(N2CCN(C(=O)CC(C)C)CC2)n1", + "Cn1ccnc1N1CCN(CC(=O)NC2CCCCC2)CC1", + "CC(C)N1CCCC(N2CCCC(n3cc(CO)nn3)C2)C1=O", + "Cc1cc(C(=O)N2CCN(C)CC2)nn1CC(=O)NCC(C)C", + "CN1CCN(S(=O)(=O)c2cccnc2N2CCN(CCO)CC2)CC1", + "CCCCS(=O)(=O)N(C)CC(=O)NCc1nccc(N2CCOCC2)n1", + "CCN(CC)c1cc(C)nc2nc(CN3CCN(C)CC3)nn12", + "CCN(CCCCO)C(C)Cc1ccc(OC)cc1", + "C/C=C/CCCCC(=O)C(C)C(=O)N1CCCC1CO", + "O=C(NC1CCS(=O)(=O)CC1)C1CCC2CCCCC2C1", + "CC1(C)C2CCC1(CS(=O)(=O)NC1CCCCC1)C(=O)C2", + "CC(OC(=O)NCC1(CC(=O)O)CCCCC1)OC(=O)C(C)C", + "O=C(CCSCCC(=O)NC1CCCC1)NC1CCCC1", + "O=C(CSC1CCCC1)NC1CCN(C2CCOCC2)C1", + "O=C(CSC1CCCC1)N1CCCN(C2CCOC2)CC1", + "CC(C)CC1C(=O)NCCCN1C(=O)CCC1CCOC1", + "CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1", + "CCOC(=O)C1=CC(OC(CC)CC)C(NC(C)=O)C(N)C1", + "CC(=O)OC(C)(C)C(=O)NCC1CCN(C2CCOC2)CC1", + "CS(=O)(=O)N1CCCCC1C(=O)N1CCC(C2CCOCC2)C1", + "CC(C)C(=O)N1CCCN(C(=O)C2(S(C)(=O)=O)CCCC2)CC1", + "CC(=O)OC(C)(C)C(=O)NCC1(N2CCOCC2)CCSCC1", + "CCCCOC1CC(NC(=O)N2CCOC(C(=O)O)C2)C1(C)C", + "CCC[C@H](NC(=O)OC(C)(C)C)C(OC(C)=O)C(=O)NC1CC1", + "Cn1cc([C@@H]2CN(CCC(C)(C)C3CC3)C[C@H]2N)cn1", + "CC(C)CN1C(=O)C2(CCCNC2)N=C1NC(=O)OC(C)(C)C", + "O=C(N1CCCCCC1)N1CCN(C(=O)N2CCOCC2)CC1", + "O=C1C2CCCN2C(=O)N1CCCCN1CCN(CCO)CC1", + "CCC(C)NC(=O)C1CCN(S(=O)(=O)c2cn(C(C)C)cn2)CC1", + "N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(=O)O", + "CC(C)C(=O)Nc1ccc(SCCN(C(C)C)C(C)C)nn1", + "CCNc1nc(NC(C)C)nc(N(C#N)C(C)C(=O)N(CC)CC)n1", + "CCN(CC)C(=O)CN(C#N)c1nc(NC(C)C)nc(NC(C)C)n1", + "CN(C)C(=O)N1CCC(C(=O)N2CC(CO)OC(C)(C)C2)CC1", + "CC(C)CC(C(=O)O)N1CCN(C(=O)CN2CCOCC2)CC1", + "CC1CCN(C(=O)C(=O)NCC(C)(O)CN2CCOCC2)CC1", + "CC(C)CCCC(C)NC(=O)C1(n2cnnn2)CCCCC1", + "CCc1nn(C)c(CC)c1CNC(=O)N1CCC(CS(N)(=O)=O)CC1", + "CCN(C1CCN(C(=O)C(c2cncn2C)N(C)C)CC1)S(C)(=O)=O", + "CCC1(CC)C(NC(=O)C(N)C2CCOCC2)CC1OC", + "CC1(C)CCCN(C(=O)NCCC2(O)CCOCC2)CC1", + "CCc1nsc(N2CCCN(S(=O)(=O)CCCC(C)(C)C)CC2)n1", + "NCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21", + "CC(C)NC(=O)CN1CCC(O)(CN2CCCCC2)CC1", + "CC1(C)CC(NC(=O)NC2(C)CCCOC2)CC(C)(C)N1", + "CCC(CC)C(=O)N1CCC(NC(=O)N(CC)CC)CC1", + "CCCCC1CCC(C(=O)NCC(C)(O)CC)CC1", + "O=C(O)CCCCCCC[C@H](O)[C@@H](O)CCCCCCO", + "O=C(O)c1cn(-c2ccc(F)cc2)c2cc(Cl)c(F)cc2c1=O", + "N#Cc1cc(Cl)cc(-c2cc(-c3ccc(F)cn3)ncn2)c1", + "O=C1c2ccccc2C(=O)c2oc(-c3cccnc3)nc21", + "O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1ccc(Br)cc1-c1nn[nH]n1", + "O=c1oc2ccc(Br)cc2cc1-c1nc2ccccc2[nH]1", + "O=C(c1ccccn1)c1conc1C(=O)c1ccc(Br)cc1", + "O=C(Nc1cc(=O)oc2ccccc12)c1ccc(Cl)cc1Cl", + "Cc1nc2cc(-c3noc(-c4c(F)cccc4Cl)n3)ccc2o1", + "Oc1c(Cl)c2nc3ccccc3nc2c2ccccc12", + "Clc1ccccc1-n1ncc2c1ncn1nc(-c3ccco3)nc21", + "Clc1ccc2nc(Sc3ncccn3)c(Sc3ncccn3)nc2c1", + "O=c1nc2c(-c3cccc(C(F)(F)F)c3)n[nH]n2c2ccccc12", + "c1coc(-c2nn3c(-c4ccc5ccccc5n4)nnc3s2)c1", + "O=c1c2[nH]c3ccc(F)cc3c2ncn1/N=C/c1ccc(Br)cc1", + "Fc1ccc(Cl)cc1-c1nc(Nc2ccncc2)c2nccnc2n1", + "Fc1ccc(F)c(-c2nc(-c3cccc(-c4ccn[nH]4)c3)no2)c1", + "FC(F)(F)c1cc(-c2ccc3ccccc3c2)nc2ccnn12", + "Cc1nc2cc(-c3noc(-c4ccccc4C(F)(F)F)n3)ccc2o1", + "O=C(O)Cc1nn(Cc2nc3cc(C(F)(F)F)ccc3s2)c(=O)c2nccnc12", + "O=C(Nc1ccc(-n2nc(C(F)(F)F)cc2OC(F)F)cc1)c1ccncc1F", + "O=C(Nc1ccccc1OC(F)(F)F)c1cnn(-c2ccccn2)c1C(F)(F)F", + "O=C(O)c1ccc(-n2[nH]c3c(cnc4c(F)cccc43)c2=O)cc1", + "Fc1cccc(-c2nn3c(-c4cc5ccccc5[nH]4)nnc3s2)c1", + "O=C(Nc1nccs1)c1cccc2c1C(=O)c1ccccc1-2", + "N#Cc1ccsc1C(=O)Nc1ccc2nc(-c3ccco3)[nH]c2c1", + "c1coc(-c2nnc3sc(-c4ccc5ccccc5c4)nn23)c1", + "Cc1ccc2c(Br)cc(Br)c(OC(=O)c3ccccc3)c2n1", + "CC(=O)c1c(Nc2ccc(Cl)cc2)[nH]c2c(Br)ccc(Cl)c2c1=O", + "O=C(Nc1c(S(=O)(=O)c2ccccc2)csc1Br)c1ccccc1Cl", + "O=C(Nc1cccnc1)c1cc(C(=O)c2c(F)cccc2Br)c[nH]1", + "Cc1c(-c2nc(-c3ccccc3)no2)nnn1-c1ccc(Br)cc1F", + "Fc1ccc(Br)cc1-c1noc(CCc2nc(-c3ccccn3)no2)n1", + "O=C1OC(Nc2nc(-c3cccc(Br)c3)cs2)c2ccccc21", + "O=C(O)c1ccccc1C(=O)Nc1ccc(Br)c2cccnc12", + "O=c1cc(-c2ccccc2)oc(-c2ccccc2)c1Br", + "Cc1cc(=O)oc2ccc(OC(=O)c3ccccc3Br)cc12", + "O=C(Nc1ccccc1Cl)c1ccc(Nc2nc(Cl)ncc2F)cc1", + "Cn1c(=O)c(-c2nc3ccccc3[nH]2)c(Cl)c2cc(Cl)ccc21", + "CNC(=O)c1cc(-c2c(F)cccc2F)nc2ccc(Cl)cc12", + "O=C(NCc1cccs1)c1cc2nc(-c3ccco3)cc(C(F)(F)Cl)n2n1", + "FC(F)(F)c1ccc(Nc2nccc(-c3cccc(Cl)c3)n2)cc1", + "Cn1c(Cn2ccc(C(F)(F)F)c(Oc3cc(Cl)cc(C#N)c3)c2=O)n[nH]c1=O", + "O=c1nc(Cc2csc3ccc(Cl)cc23)[nH]c2ccccc12", + "O=C(Nc1cc(Cl)cc2c1[nH]c1cnccc12)c1cccnc1", + "O=C(Nc1ccc(-c2nc3ccncc3[nH]2)cc1)c1cc(Cl)cs1", + "O=C(Nc1ccc(-c2nc3ccncc3[nH]2)cc1)c1csc(Cl)c1", + "O=C(Nc1cnc(-c2ccc(F)cc2)nc1)c1ccc(F)cc1", + "O=C(Nc1cnc(-c2ccccc2)nc1)c1ccc(F)c(F)c1", + "Cc1ccc(-n2nnnc2-c2cnoc2-c2ccc(F)cc2F)cc1", + "Cc1cc(C)c2c(n1)sc1c(=O)n(-c3cccc(C(F)(F)F)c3)nnc12", + "Cc1ccccc1-c1c(C(F)(F)F)oc2cc(O)ccc2c1=O", + "FC(F)(F)C1(C(F)(F)F)N=C(c2ccccc2)NC(c2ccccc2)=N1", + "O=C(O)c1cccc(Nc2ncnc3c2oc2ccccc23)c1", + "O=c1c2ccccc2nc(-c2ccco2)n1/N=C/c1ccco1", + "O=C(Nc1cccc(-c2nc3ncccc3o2)c1)c1ccco1", + "O=C(Oc1coc(CSc2ncccn2)cc1=O)c1ccc([N+](=O)[O-])cc1", + "N#Cc1ccc(C(c2ccc(C#N)cc2)n2cncn2)cc1", + "O=c1ccn(-c2ccccc2)nc1-c1nc(-c2ccncc2)no1", + "Cc1c(-c2nnc3sc(-c4cccnc4)nn23)oc2ccccc12", + "C#CCSc1nc2ccccc2c2nc(-c3cccnc3)nn12", + "N#CCSc1nc2ccccc2c2nc(-c3ccccc3)nn12", + "c1ccc(C2=Nn3c(nnc3-c3nc4ccccc4s3)SC2)cc1", + "N#Cc1c(-c2cccs2)nc(SCc2cccc(-c3nn[nH]n3)c2)[nH]c1=O", + "COc1ccc2oc(=O)c(-c3nc4ccccc4s3)cc2c1", + "FC(F)(F)c1nc2cc3c(cc2n1Cc1ccc(Br)cc1)OCCO3", + "O=C(Cc1ccc(Br)cc1)NS(=O)(=O)c1ccc(F)c2ncccc12", + "O=C(Nc1ccccc1Br)c1cccc2ccccc12", + "O=C(Nc1ncc(-c2cc(C(F)F)nn2-c2c(Cl)cccc2Cl)s1)C1CC1", + "Cc1nc2ccccc2nc1OCC(=O)c1ccc(Cl)c(Cl)c1", + "COc1c(Cl)cc(C(=O)Nc2cccc3ncccc23)cc1Cl", + "Cc1ccc(N=c2oc3c(Cl)cc(Cl)cc3cc2C(N)=O)cc1", + "CC(=O)OC1N=C(c2ccccc2Cl)c2cc(Cl)ccc2NC1=O", + "O=C(N/N=C/c1cn[nH]c1-c1ccccc1)c1ccc(Cl)cc1Cl", + "O=C1CN2NC(=S)N(c3ccc(Cl)cc3)C2=CN1c1ccc(Cl)cc1", + "O=C(CSc1ccc(-c2cccnc2)nn1)Nc1cc(Cl)ccc1Cl", + "CC(C)c1cc(Oc2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)n[nH]c1=O", + "Cc1c(C(N)=O)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1", + "NC(=O)c1nnn(Cc2cc(Cl)c(C(=O)c3ccc(Cl)cc3)c(Cl)c2)c1N", + "Nc1[nH]nc2nc(-c3ccc(NS(=O)(=O)c4cc(Cl)ccc4F)cc3)cnc12", + "O=C(N/N=C/c1ccc(-c2ccc(Cl)cc2)o1)c1cccnc1", + "O=C(Nc1ccc(NC(=O)c2ccco2)c(Cl)c1)c1cccnc1", + "Cc1ccc(-n2nnnc2C(C#N)C(=O)c2cccc(Cl)c2)cc1", + "Cc1ccc(-c2nc3cc(NC(=O)c4ncn[nH]4)ccc3o2)c(Cl)c1", + "O=C(CSc1ccc(Cl)cc1)Nc1ccc(-c2nn3cnnc3s2)cc1", + "Cc1cc(Sc2nnnn2-c2ccccc2)nc2ccc(Cl)cc12", + "CC(=O)c1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O", + "O=C(OCc1ccc(Cl)cc1)c1cc(=O)[nH]c2ccccc12", + "COC(=O)c1ccc(Oc2ccnc3cc(Cl)ccc23)cc1", + "Cc1ccc(Cl)cc1NC(=O)c1cc2ccc(O)cc2oc1=O", + "O=C(CSc1nc2ccccc2o1)OCC(=O)c1ccc(Cl)cc1", + "O=C(NCc1ccnc(-c2ccco2)c1)c1c(F)cccc1F", + "O=C(NCc1ccc(-c2ccoc2)nc1)c1c(F)cccc1F", + "O=C(CN1C(=O)c2ccccc2C(F)(F)C1=O)Nc1ccccc1", + "O=C(COc1ccc(F)c(F)c1)Nc1cnc(-c2cccnc2)nc1", + "C[C@H]1COc2c(F)c(F)cc3c(=O)c(C(=O)Nc4ncccn4)cn1c23", + "FC(F)(F)c1cccc(Nc2ccc(-c3ccccc3)nn2)c1", + "Cc1ccnc(NC(=O)c2c[nH]c3c(C(F)(F)F)cccc3c2=O)c1", + "FC(F)(F)c1nc(N2Cc3cnn(-c4ccccc4)c3C2)c2[nH]cnc2n1", + "Cc1cc(-n2c(=O)ccc3cnc4[nH]ccc4c32)ccc1F", + "Cc1c(-c2ccc3ncccc3c2)nnn1-c1cccnc1F", + "Cc1nc(NC(=O)c2ccc(C#N)cc2F)nn1-c1ccccc1", + "Fc1ccc(-n2ncc3c(SCc4ccccn4)ncnc32)cc1", + "O=C(CSc1nc2ccccc2s1)OCC(=O)c1ccc(F)cc1", + "O=C(c1ccc(I)cc1)c1c[nH]cc1-c1ccccc1", + "O=C(/C=C/c1ccc2ccccc2n1)c1ccncc1", + "Cn1c(O)c(C2=c3ccccc3=NC2=O)c2ccccc21", + "COc1cccc(-c2cc(-c3cccs3)c(C#N)c(=O)[nH]2)c1", + "O=C(Nc1nccs1)c1ccc(C(=O)c2ccccc2)cc1", + "O=C1c2ccccc2C(=O)N1CCSc1nc2ccccc2o1", + "O=C1COc2ccc(NC(=O)c3cc4ccccc4s3)cc2N1", + "O=C(N/N=C/c1ccc2c(c1)OCO2)c1csc2ccccc12", + "COc1ccc2c(c1)sc1nc(O)c(-c3ccccc3)c(=O)n12", + "O=C(Nc1ccc2c(c1)OCO2)c1cc(-c2ccccc2)on1", + "O=C(CN1C(=O)c2ccccc2C1=O)Nc1ccc2c(c1)OCO2", + "O=c1cc(CSc2nc3ccccc3s2)c2ccccc2[nH]1", + "Cc1ccc(-n2cnc3scc(-c4cccs4)c3c2=O)cc1", + "c1ccc(-c2[nH]ncc2-c2ccnc3ccccc23)nc1", + "O=C(Nc1cnc2ccccc2c1)c1ccc2nccn2c1", + "O=c1c2ccccc2ncn1Cc1nnc(-c2ccccc2)o1", + "COc1ccc(-c2noc(-c3cc(-c4cccnc4)on3)n2)cc1", + "Oc1ccc(Sc2ccc3nnc(-c4ccccc4)n3n2)cc1", + "O=C(Nc1ccc2nn(-c3ccccc3)nc2c1)c1cccs1", + "Cc1nnc2sc(-c3ccc(-c4ccccc4)cc3)nn2c1=O", + "O=c1c(-c2ccccc2)nnc2sc(Cc3ccccc3)nn12", + "O=C(CS(=O)(=O)c1ccccc1)c1cc2ccccc2oc1=O", + "COc1cc2c(c3oc(=O)c4c(c13)CCC4=O)[C@@H]1C=CO[C@@H]1O2", + "C=CC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1", + "O=C1NCCN(C(=O)c2nc3cccnc3s2)C1c1cccc(Br)c1", + "Cc1cc(C(=O)N/N=C/c2cc(Br)ccc2OC(=O)c2ccco2)n[nH]1", + "Brc1ccccc1Cc1nnn(Cc2noc(-c3ccccc3)n2)n1", + "C[C@@H](Oc1cncc(-c2cnc(N)nc2)c1)c1c(Cl)ccc(F)c1Cl", + "Cc1cc(C)c2ccc(NC(=O)c3ccc(Cl)cc3Cl)nc2n1", + "COc1ccc(C(=O)CC2(O)C(=O)Nc3c(Cl)ccc(Cl)c32)cc1", + "O=C(NCCc1nc(-c2ccc(Cl)cc2)n[nH]1)c1cc(F)cc(F)c1", + "O=C(c1ccc2nnc(C(F)F)n2c1)N1CCC1c1ccc(Cl)cc1", + "O=C(Nc1ccn(Cc2ccc(Cl)cc2)n1)c1cccc(F)c1", + "O=C(Nc1n[nH]c2ccc(F)cc12)C1CCOc2ccc(Cl)cc21", + "CCOC(=O)c1nc(Nc2ccc(F)c(Cl)c2)c2ccccc2n1", + "C#CCOC(=O)[C@@H](C)Oc1ccc(Oc2ncc(Cl)cc2F)cc1", + "CN(C(=O)Oc1ccnc2cc(Cl)ccc12)c1ccccc1", + "O=C(NCc1ccc(-c2ccco2)nc1)c1ccccc1Cl", + "Cc1nc2ccccc2n(CC(=O)c2ccc(Cl)cc2)c1=O", + "O=C(COc1ccc(Cl)cc1)Nc1cccc2cccnc12", + "O=C(NCc1cncc(-c2ccco2)c1)c1cccc(Cl)c1", + "CN(C(=O)Oc1ccc(Cl)c2cccnc12)c1ccccc1", + "COc1cc2ccccc2cc1C(=O)Nc1ccc(Cl)cn1", + "O=C(Nc1nccs1)c1ccc(COc2ccc(Cl)cc2)cc1", + "Cc1ccc2c(Cl)c(C(=O)Nc3ccc(C(N)=O)cc3)sc2c1", + "O=C(Cn1c(Cl)nc2ccccc21)c1ccc2c(c1)OCCO2", + "CSc1nc2cc3c(cc2n1C(=O)c1cccc(Cl)c1)OCCO3", + "O=C(Nc1ccc(Cl)cc1C(=O)NCc1ccco1)c1ccco1", + "O=C(CSc1ccc2ccccc2c1)Nc1ccc(Cl)cn1", + "O=C(CSc1ccc(Cl)cc1)Nc1cccc2ncccc12", + "Cc1ccc(Sc2cnn(-c3ccccc3)c(=O)c2Cl)cc1", + "O=c1c(SCc2ccccc2)cc(Cl)nn1-c1ccccc1", + "C/C(=N\\NC(=O)c1cccc2ccccc12)c1ccc(Cl)s1", + "Clc1ccc(N/N=C(/c2ccccc2)c2ccccn2)nc1", + "Clc1ccc(N/N=C(\\c2ccccc2)c2ccccn2)nc1", + "Clc1cccc(C(c2ccc3nc[nH]c3c2)n2ccnc2)c1", + "O=C(NCc1ccccn1)c1ccnc(-c2ccc(Cl)cc2)n1", + "O=C(Cn1cnc(-c2ccc(Cl)cc2)cc1=O)Nc1ccncc1", + "Cc1ccc(-c2nnc3sc(Cc4cccc(Cl)c4)nn23)cc1", + "Cn1nc2c3ccccc3n(Cc3ccccc3Cl)c2nc1=S", + "Clc1ccc(C2=CSc3nnc(Cc4ccccc4)n3N2)cc1", + "Cc1ccc(-n2nnnc2-c2cnn(-c3ccc(Cl)cc3)c2)cc1", + "O=C(Nc1ccc(Cl)cc1)c1cc2ccccc2cc1OP(=O)(O)O", + "COc1ccc2c(C)c(-c3ccc(Cl)cc3)c(=O)oc2c1", + "Cc1cc(Oc2coc3cc(O)ccc3c2=O)cc(C)c1Cl", + "Cc1c(C(=O)Nc2cc(F)cc(F)c2)cnn1-c1ccccc1", + "O=C(NCc1ccc(-n2ccnc2)cc1)c1ccc(F)c(F)c1", + "O=C(NCCc1nnc(-c2ccccc2)o1)c1ccc(F)c(F)c1", + "CCOC(=O)c1cnn2ccc(NC(=O)c3c(F)cccc3F)cc12", + "Cc1cc(C(F)F)nc2sc(C(=O)Nc3ccc4c(c3)OCO4)c(N)c12", + "O=C(NC1Cc2ccccc2C1)c1ccc2c(c1)OC(F)(F)O2", + "CCc1nc(=O)c2ccccc2n1-c1cccc(C(F)(F)F)c1", + "CN1C(=O)Cc2cc(NC(=O)c3ccccc3C(F)(F)F)ccc21", + "O=S(=O)(NCc1ccnc(-c2ccsc2)c1)c1ccccc1C(F)(F)F", + "O=C(Cc1cccs1)OC1CN(c2nc3c(C(F)(F)F)cccc3s2)C1", + "COC(=O)c1sc(OCc2ccc3ccccc3n2)cc1NS(=O)(=O)C(F)(F)F", + "C=CCNC(=O)c1cnn2c(C(F)(F)F)cc(-c3ccccc3)nc12", + "O=C(NCc1ccc(F)cc1F)c1cn(Cc2ccc(F)cc2)nn1", + "O=C(NCCc1nnc(-c2ccccc2)o1)c1ccnc(C(F)(F)F)c1", + "COc1ccc2c(NC(=O)Nc3cccc(C(F)(F)F)n3)ccnc2c1", + "O=C(c1cccc(OC(F)(F)F)c1)N1CCc2nc3cc[nH]n3c(=O)c2C1", + "O=C(NCc1nccnc1-c1ccsc1)Nc1ccc(C(F)(F)F)cc1", + "CC(OC(=O)c1ccccc1C(=O)O)c1ccccc1C(F)(F)F", + "COc1ccc(C2=NC(C(F)(F)F)(C(F)(F)F)N=C3C=CC(C)=CN32)cc1", + "O=C(O)c1ccccc1Nc1nc(Nc2ccccc2)ncc1F", + "O=C(Cn1cnc(-c2ccc(F)cc2)cc1=O)Nc1ccccn1", + "O=C(NNS(=O)(=O)c1ccccc1)c1cc(-c2ccnnc2)ccc1F", + "Fc1ccc(Cc2nc3n(n2)N=C(c2ccccc2)CS3)cc1", + "Cc1ccc(-n2nnnc2-c2cn[nH]c2-c2ccc(F)cc2)cc1", + "Cn1cc(/C=C2\\C(=O)Nc3cccnc32)c2ccccc21", + "O=C(NCc1nc2ccccc2[nH]1)c1coc2ccccc12", + "O=C(NN=Cc1c(O)ccc2ccccc12)c1ccncc1", + "CCOC(=O)c1sc2nccc3c2c1N=CN3c1ccccc1", + "Cc1cc(C)c2c(n1)sc1c(=O)n(-c3ccccc3)c(=O)[nH]c12", + "Cc1ccc2nc(NC(=O)c3cc4nc(C)ccc4o3)sc2c1", + "Cc1ccc2c(C)c(C(=O)Nc3nonc3-c3cccs3)oc2c1", + "CCn1c(=O)c(-c2nc(-c3cccs3)no2)c(O)c2ccccc21", + "O=C(O)COc1ccc(NC(=O)c2ccnnc2)c2ccccc12", + "COc1cccc(-c2noc(-c3cccc4c3oc(=O)n4C)n2)c1", + "O=C(O)c1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1", + "c1cncc(-c2nc3cc(NCc4cccs4)ccc3o2)c1", + "Cc1nnc(SCC(=O)n2c3ccccc3c3ccccc32)s1", + "Cc1cccc(-c2[nH]ncc2-c2ccc3ncccc3n2)n1", + "Cc1c[nH]c(=O)n1-c1ccc(-c2nc(-c3cccnc3)no2)cc1", + "O=c1nc(Oc2cnn(Cc3ccccc3)c2)[nH]c2cnccc12", + "Cc1nc2ccc(NC(=O)Nc3ccnc4cccnc34)cc2o1", + "COC(=O)c1cc2c([nH]c3ccccc32)c(-c2ccnc(N)n2)n1", + "Cn1c(C(=O)Nc2cccnc2)cc2c(=O)n3ccccc3nc21", + "O=C(N/N=C/c1cccs1)c1ccc(C(=O)N/N=C/c2cccs2)nc1", + "CCc1nn2c(=O)cc(CSc3nnc(-c4ccc5c(c4)OCO5)o3)nc2s1", + "O=C(Nc1ccccc1)Nc1ccc2nc(-c3cscn3)[nH]c2c1", + "c1ccc(-c2nc(COc3cccc(-n4cnnn4)c3)cs2)cc1", + "Cc1cn2nc(C(=O)Nc3nc(-c4ccccc4)cs3)ccc2n1", + "Cc1sc(NC(=O)CSc2nnc3sc4ccccc4n23)c(C#N)c1C", + "c1cncc(-c2ccc(SCc3cn4ccccc4n3)nn2)c1", + "Cn1nccc1-c1ccnc2nc(-c3c[nH]c4ccccc34)nn12", + "Oc1ccccc1N=Cc1c(O)ccc2ccccc12", + "Oc1cc(O)cc(/C=C/c2ccnc3ccccc23)c1", + "O=C(COc1cccc2c(=O)[nH]ccc12)c1ccccc1", + "Cn1c(-c2ccc3c(c2)OCO3)cc(=O)c2ccccc21", + "COc1c(OC)c(O)c2c3c(cc4ccccc42)NC(=O)c13", + "O=C(CSc1nc2ccccc2o1)c1ccc2c(c1)OCCO2", + "Cn1c(=O)c(Sc2ccccc2C(=O)O)c(O)c2ccccc21", + "C#CC1OC(=O)N(S(=O)(=O)c2ccc(C)cc2)c2ccccc21", + "O=C(OCc1nc2ccccc2s1)c1ccc2c(c1)OCCO2", + "O=C(Nc1ccccc1COC(=O)c1ccco1)c1ccco1", + "CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(Br)cc23)c1F", + "Cn1c(CNC(=O)c2ccco2)nnc1SCC(=O)Nc1c(F)cc(F)cc1Br", + "Cc1oc(-c2cnn(C)c2)nc1C(=O)NC1COc2cc(F)c(Br)cc21", + "CCn1c2ccccc2n2cc(-c3ccc(Br)cc3)nc12", + "O=C(O)CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12", + "Cc1nn(C(=O)c2cccnc2)c(C)c1Sc1ccc(Br)cc1", + "Nc1nc(SCC(=O)c2ccc(Br)cc2)nc2sc3c(c12)CCC3", + "Cc1c(C(=S)Nc2ccccc2)cnn1-c1ccc(Br)cc1", + "Nc1cc2ccc(Br)cc2cc1OCc1ccccc1", + "COc1nc2cc(Br)ccc2cc1Cc1ccccc1", + "CN1C(=O)C(CC(=O)c2ccc(Br)cc2)c2ccccc21", + "O=C(Nc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1", + "CC(C)C(=O)Nc1ncc(-c2cc(C(F)F)nn2-c2c(Cl)cccc2Cl)s1", + "CC1CN(C(=O)Nc2ccc(Cl)c(Cl)c2)C(=Nc2ccc(F)cc2)S1", + "Clc1cc(Cl)cc(-c2ccc(CNCc3ccccn3)o2)c1", + "CC1=NN(C(=O)c2ccccc2Cl)C(O)(c2ccc(Cl)cc2)C1", + "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(Cl)c(Cl)c1", + "COc1c(Cl)cc(NC(=O)c2cnn(-c3ccccn3)c2C)cc1Cl", + "COC(=O)c1cc(O)cc(O)c1Oc1c(Cl)c(C)c(Cl)c(OC)c1C(=O)O", + "O=C(NOCC1CC1)c1ccc(F)c(F)c1Nc1ccc(I)cc1Cl", + "O=C(NCCc1c[nH]c2ccc(Cl)cc12)C(F)(F)c1cccnc1", + "CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(Cl)cc23)c1F", + "O=C(NCC1CCCO1)c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Cl", + "O=S(=O)(NCCc1csc(-c2ccc(F)cc2)n1)c1cccc(Cl)c1", + "Cc1noc(C)c1-c1ccc(CNC(=O)c2c(F)cccc2Cl)o1", + "O=C(COc1ccc(F)cc1Cl)NCc1ccc(-n2ccnc2)nc1", + "O=C(CCc1nc(=O)c2ccccc2[nH]1)Nc1cccc(Cl)c1", + "CCC(=O)Nc1ccccc1-c1nc2cc(Cl)ccc2[nH]c1=O", + "Cc1c(C(=O)OCc2ccccc2Cl)nnn1-c1ccccc1", + "O=C(Cn1cnc2ccccc2c1=O)NCc1ccc(Cl)cc1", + "Cc1ccc(-c2nonc2NC(=O)c2cccc(Cl)c2)cc1C", + "O=C(Cc1cc(-c2ccc(Cl)cc2)on1)NCc1ccccn1", + "CC(=O)c1c(C)nc(SCC(N)=O)c(C#N)c1-c1ccc(Cl)cc1", + "CCOC(=O)c1cnn2ccc(NC(=O)c3ccccc3Cl)cc12", + "O=C(COc1ccc(Cl)cc1)NCc1nccnc1-c1ccoc1", + "Cc1nc2ccccn2c(=O)c1NC(=O)COc1ccc(Cl)cc1", + "Cc1ccn2c(=O)c(C(=O)NCc3ccccc3Cl)c(O)nc2c1", + "O=C(CNc1cccc2ccccc12)N/N=C/c1ccc(Cl)s1", + "O=C(NCc1ccnc(-c2cccs2)c1)Nc1ccccc1Cl", + "O=C(CSc1ncc(-c2ccccc2)[nH]1)Nc1cccc(Cl)c1", + "Cc1ccc(-c2csc(NC(=O)c3cccnc3Cl)n2)c(C)c1", + "Cc1cs/c(=N\\N=C\\c2ccccc2Cl)n1-c1ccccc1", + "N#Cc1cc(N2CC(Cn3cc(Cl)cn3)C2)nc2ccccc12", + "Cc1ccc(C2C=C(c3ccc(Cl)cc3)Nc3nnnn32)cc1", + "Cc1cc(-n2ccnc2)n2nc(C)c(-c3ccc(Cl)cc3)c2n1", + "CC1Cc2ccccc2N1C(=O)c1nnn(-c2ccc(Cl)cc2)n1", + "CCc1nnc2ccc(-c3noc(Cc4cccc(Cl)c4)n3)cn12", + "O=c1c2cnc3nc(-c4ccc(Cl)cc4)nn3c2ccn1CCCO", + "O=C(NC1CCN(c2cccc(Cl)c2)C1=O)c1ccc2[nH]c(=O)[nH]c2n1", + "O=C(Cc1ccccc1Cl)NCc1cc(-c2ccoc2)cs1", + "O=C(Cc1ccccc1Cl)NCc1ccc(-c2cccs2)o1", + "O=C1CC(c2ccccc2Cl)c2cc3c(cc2N1)OCCO3", + "CN1CC(O)=C(c2ccccc2Oc2ccc(Cl)cc2)C1=O", + "COc1cc(NC(=O)c2cc3ccccc3o2)c(OC)cc1Cl", + "Fc1cc(F)c2c(c1)[C@H]1C=CC[C@H]1C(c1cccnc1)N2", + "CC(=O)N1CCc2ccc(NC(=O)c3c(F)cccc3F)cc21", + "COCc1ccc(C(=O)Nc2cc(C)nc3c(F)cc(F)cc23)o1", + "CC1CCc2sc(NC(=O)c3c(F)cccc3F)c(C#N)c2C1", + "O=C(NCCc1ccn(-c2ccc(F)cc2)n1)c1ccc(F)cn1", + "Cn1ncc(NC(=O)Nc2ccc(F)cc2F)c1-c1ccccc1", + "Cc1cc(NC(=O)Nc2ccc(F)c(F)c2)n(-c2ccccc2)n1", + "CC1c2ccccc2CCN1c1ccc(C(F)(F)F)c(C#N)n1", + "Cc1nn2c(C(F)(F)F)c3c(nc2c1-c1ccccc1)CCC3", + "O=C(Cc1c[nH]c2ncccc12)NCc1ccc(C(F)(F)F)cc1", + "O=C(NCCc1ccc(O)cc1)c1ccc2nc(C(F)(F)F)[nH]c2c1", + "Cn1ccc2c(OCC(=O)Nc3ccc(C(F)(F)F)nc3)cccc21", + "Cc1cc(C)n(CC(=O)Nc2ccccc2C(F)(F)F)c(=O)c1C#N", + "Cc1cccc(C(=O)N2N=C(c3ccncc3)CC2(O)C(F)(F)F)c1", + "Cn1ccc2c(OCC(=O)Nc3ccc(C(F)(F)F)cn3)cccc21", + "Cn1nccc1-c1ccc(CNC(=O)c2ccccc2C(F)(F)F)o1", + "O=C(NCCn1cc(-c2ccco2)cn1)c1ccccc1OC(F)(F)F", + "COc1ccc(-c2cc(C(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1F", + "Cc1cc2ncc3c(n2n1)CCN(C(=O)c1ccc(C(F)(F)F)nc1)C3", + "O=C(Nc1cccnc1)c1cnn2c1NC(c1ccco1)CC2C(F)(F)F", + "Cc1cc(NC(=O)c2cccc(C(F)(F)F)c2)n(-c2nc(=O)cc(C)[nH]2)n1", + "N#Cc1nccnc1OC1CCCN(C(=O)c2ccc(C(F)(F)F)nc2)C1", + "Cn1nnnc1-c1cccc(S(=O)(=O)NC(=O)Cc2ccc(C(F)(F)F)cc2)c1", + "O=c1ccc(-c2ccccc2F)nn1Cc1ncc(C2CC2)o1", + "Cn1nccc1-c1ccc(C(N)=O)c(Oc2ccccc2F)c1", + "CCc1nnc(-c2ccc(NC(=O)c3ccc(F)cc3)cc2)o1", + "Cc1cccnc1NC(=O)Cc1cc(-c2ccccc2F)on1", + "O=C(Cc1cc(-c2ccccc2F)on1)NCc1ccccn1", + "O=C(COc1ccccc1)Nc1nnc(Cc2ccc(F)cc2)o1", + "O=C(COc1ccc(F)cc1)NCc1nccnc1-c1ccco1", + "O=C(CCC(=O)Nc1noc2ccccc12)Nc1ccc(F)cc1", + "O=C(Cc1ccc(F)cc1)N1CC(c2nc(-c3ccco3)no2)C1", + "Cc1cccn2c(=O)c(C(=O)NCc3ccc(F)cc3)c(O)nc12", + "Cc1cc(NC(=O)c2cccn(Cc3ccccc3F)c2=O)no1", + "O=C(c1cncc(-n2ccnn2)c1)N1CCCc2ccc(F)cc21", + "O=C(c1nnn(-c2ccc(F)cc2)n1)N1CCc2ccccc2C1", + "CC(C)n1nnc2ccc(-c3noc(-c4ccc(F)cc4)n3)cc21", + "O=C(Cc1ccc(F)cc1)NCc1ccc(-c2cccs2)o1", + "CC(C)c1cc2oc(=O)c(I)c(O)c2c(=O)n1-c1ccccc1", + "Cc1c2ccncc2c(C)c2c1[nH]c1ccccc12", + "O=C(NCc1ccccc1)c1ccc2ncccc2c1", + "CCn1cc(C(=O)O)c(=O)c2ccc(-c3ccncc3)cc21", + "N#C/C(=C\\c1ccc(O)c(O)c1)C(=O)NCc1ccccc1", + "O=C(Nc1ccccc1)C12CC1/C(=N\\O)c1ccccc1O2", + "O=C(N[C@H](C(=O)O)c1ccccc1)c1cc2ccccc2[nH]1", + "COc1cc2c(cc1O)N=C[C@@H]1Cc3ccccc3N1C2=O", + "COC(=O)c1ccccc1NC(=O)c1c[nH]c2ccccc12", + "OC(CNc1nc2ccccc2o1)c1ccc(-c2ccco2)s1", + "Nc1nc(-c2ccc(Oc3ccccc3)cc2)c(CC(=O)O)s1", + "Cc1cc(C)c2nc(NC(=O)c3ccc4c(c3)OCO4)sc2c1", + "O=C(NCc1ccco1)c1cccc(NC(=O)c2cccs2)c1", + "Cc1ccc(O)c(C(=O)CSc2nnc(-c3ccccc3)o2)c1", + "COc1cccc(NC(=S)NC(=O)c2cc3ccccc3o2)c1", + "O=C(Nc1ccccc1C(=O)NCc1ccco1)c1cccs1", + "COC(=O)c1ccc(NC(=O)c2ccc3nc(C)sc3c2)cc1", + "COC(=O)c1sc2ncccc2c1NC(=O)c1cccc(C)c1", + "COC(=O)c1ccc(CSc2nc(=O)c3ccccc3[nH]2)cc1", + "Cc1ccc(NC(=O)c2ccco2)cc1NC(=O)c1ccco1", + "COc1cccc2cc(C(=O)NCc3cccnc3)c(=O)oc12", + "COC(=O)c1ccccc1NC(=O)Cc1noc2ccccc12", + "CS(=O)(=O)Nc1cc2occ(NC=O)c(=O)c2cc1Oc1ccccc1", + "C(#Cc1ccccc1)CNc1ccc(-n2cncn2)cc1", + "N#Cc1ccc2ncnc(NCCc3ccccc3)c2c1", + "O=C(c1cncc2ccccc12)N1CCc2c(nc[nH]c2=O)C1", + "Oc1ccc(-c2cnc3ccc(NCc4ccco4)nn23)cc1", + "COC(=O)c1nn(-c2cccc(C)c2)c2nc3ccccc3n12", + "O=C(Nc1ccc2ncn(C3CC3)c(=O)c2c1)c1cccnc1", + "CC(=O)c1ccc2[nH]cc(/C=N/NC(=O)c3ccncc3)c2c1", + "Cn1ccnc1C(=O)c1ccc(NC(=O)c2ccccn2)cc1", + "CC(=O)c1cccc(NC(=O)c2ccc(-n3cccn3)nc2)c1", + "Cc1ccc(C(=O)O)cc1Nc1nccc(-c2cccnc2)n1", + "c1coc(C(CNc2ncnc3cnccc23)c2ccco2)c1", + "Cc1onc(-c2ccccc2)c1C(=O)N/N=C/c1ccncc1", + "O=c1ccc(-c2noc(CCc3c[nH]c4ccccc34)n2)c[nH]1", + "O=C1CC(c2noc(-c3ccccn3)n2)CN1c1ccccc1", + "Cn1nc(CNC(=O)c2nc3ccccc3s2)cc1-c1ccco1", + "Cn1nccc1-c1ccc(CNC(=O)c2ccc3ncsc3c2)o1", + "O=C(NCC(c1ccco1)n1cccn1)c1ccc2ncsc2c1", + "O=C(c1ccc2c(c1)OCO2)N1CCc2nc3cc[nH]n3c(=O)c2C1", + "Cc1ocnc1CNc1ncnc2sc(-c3ccccc3)cc12", + "O=C(c1csc(-c2cnccn2)n1)N1CCCc2ccccc21", + "N#Cc1cccc(C(=O)NCCn2ccc(-c3cccs3)n2)c1", + "Cn1c(SCc2nc3ccccc3[nH]2)nc(=O)c2ccccc21", + "Cn1c(CSc2nc(=O)c3ccccc3[nH]2)nc2ccccc21", + "O=C(Nc1nc(-c2ccccc2)cs1)c1cc(C2CC2)ncn1", + "COc1ccccc1-c1nnc2sc(Cc3ccccc3)nn12", + "N#Cc1ccccc1Cn1nc(-c2cccs2)n(C2CC2)c1=O", + "c1coc(C(CNc2ncnc3ncccc23)c2ccsc2)c1", + "Cc1nc(CSc2nnc(-c3ccco3)n2-c2ccccc2)cs1", + "Cc1ccc(-n2c(N)c(-c3nc4ccccc4[nH]3)sc2=S)cc1", + "c1ccc(-c2cc(NCc3cccnc3)n3ncnc3n2)cc1", + "Cc1c(-c2nnnn2-c2ccccc2)cnn1-c1ccccc1", + "c1ccc2c(c1)ncn2C1CN(c2ncnc3cnccc23)C1", + "c1ccc(Nc2nc(NCc3ccco3)nc3nccnc23)cc1", + "CCn1nccc1-c1cccc(-c2noc(-c3cnccn3)n2)c1", + "O=C(NCc1nc2ccccc2[nH]1)c1cc(-c2ccncc2)n[nH]1", + "Cc1cc(NC(=O)c2ccc3nccn3n2)n(-c2ccccc2)n1", + "Cn1nc(-c2ccccc2)c2c(NC(=O)c3cncc(O)c3)[nH]nc21", + "O=c1c2nnn(-c3ccccc3)c2ncn1Cc1cnoc1C1CC1", + "COc1ccc2nnc(CNC(=O)c3ccc4ncccc4c3)n2n1", + "Cn1nccc1-c1ccnc2nc(C3COc4ccccc4O3)nn12", + "Nc1nc(COC(=O)c2ccc([N+](=O)[O-])cc2)nc(Nc2ccccc2)n1", + "c1ccc(CNc2nc(-c3cccc(-n4cnnn4)c3)cs2)cc1", + "Cn1cc(-c2ccc3nnc(Sc4ccc5nn(C)cc5c4)n3n2)cn1", + "O=C1OCC(c2ccccc2)=C1Cc1ccccc1", + "O=c1cc(CCc2ccccc2)oc2ccccc12", + "COc1cc(C)c2c(=O)c(-c3ccccc3)coc2c1", + "CC(C(=O)O)c1ccc2c(c1)CC(=O)c1ccccc1S2", + "Cc1ccc2c(=O)c3cccc(CC(=O)O)c3oc2c1C", + "COc1cc(OC)c2c(=O)cc(-c3ccccc3)oc2c1", + "COc1ccc2c(c1)OCc1c-2oc2cc(OC)ccc12", + "COc1ccc(-c2cc(=O)c3ccccc3o2)cc1OC", + "COc1ccc(-c2coc3cc(OC)ccc3c2=O)cc1", + "COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1OC", + "COc1cc2oc(-c3ccc(O)cc3)cc(=O)c2c(O)c1OC", + "COc1ccc(-c2coc3cc(O)c(OC)cc3c2=O)cc1O", + "COc1cc(O)c2c(=O)c(OC)c(-c3ccc(O)cc3)oc2c1", + "COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O)cc3o2)cc1", + "COc1cc(O)c2c(=O)cc(-c3ccc(O)c(OC)c3)oc2c1", + "COc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2OC)cc1", + "COc1cc(OC)c2c(=O)cc(-c3ccc(O)c(O)c3)oc2c1", + "COc1ccc(-c2oc3cc(OC)cc(O)c3c(=O)c2O)cc1", + "COc1ccc(-c2coc3cc(O)c(OC)c(O)c3c2=O)cc1", + "COc1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc(OC)c1O", + "COc1cc(-c2cc(=O)c3c(O)c(OC)c(O)cc3o2)ccc1O", + "COc1cc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c(O)c1OC", + "COc1cc(O)c2c(=O)c(O)c(-c3ccc(OC)c(O)c3)oc2c1", + "COc1cc(-c2oc3cc(O)cc(OC)c3c(=O)c2O)ccc1O", + "COc1ccc(-c2oc3c(OC)c(O)cc(O)c3c(=O)c2O)cc1", + "COc1cc(-c2coc3cc(O)c(OC)c(O)c3c2=O)ccc1O", + "COc1ccc(-c2coc3cc(O)c(OC)c(O)c3c2=O)cc1O", + "COc1c(O)cc2oc(-c3ccc(O)c(O)c3)c(OC)c(=O)c2c1O", + "COc1c(O)ccc(O)c1-c1cc(=O)c2c(O)cc(O)c(OC)c2o1", + "COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O)cc(OC)c1O", + "Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)NOCCO)cc21", + "Cc1ccc(Cl)cc1NC(=O)c1nnn(Cc2cccc(Br)c2)c1N", + "Cn1cnc2c(F)c(Nc3ccc(Br)cc3F)c(C(=O)NOCCO)cc21", + "Cc1cc2cc(CNC(=O)c3ccc(Br)cc3)ccc2[nH]1", + "NS(=O)(=O)c1cccc(NC(=O)C2C3Cc4c(Br)cccc4C32)c1", + "Brc1ccc2nc(N3CC(COc4cccnc4)C3)ncc2c1", + "O=C(c1ccc2ccccc2n1)N1CC(Cn2cc(Br)cn2)C1", + "O=C(c1ccc2[nH]cnc2n1)N1CCOC(c2ccc(Br)cc2)C1", + "O=C(Cn1c2c(c(=O)n3ncnc13)CCCC2)c1ccc(Br)cc1", + "NNC(=O)COc1ccc(Br)cc1-c1ccnn1-c1ccccc1", + "C/C(=N\\NC(=O)c1cc(-c2ccc(C)o2)[nH]n1)c1ccc(Br)cc1", + "O=C1NCCN(C(=O)Cn2ncn3nccc3c2=O)C1c1ccccc1Br", + "Cn1c(SCc2c(Cl)cccc2Cl)nnc1C(O)c1ccccc1", + "Cc1ccc(NC(=O)c2nnn(Cc3ccccc3Cl)c2N)c(Cl)c1", + "Cc1nc2sc3c(c2c(=O)n1NC(=O)c1nn(C)c(C(F)(F)F)c1Cl)CCCC3", + "O=C(c1ccc(C(F)(F)F)s1)N1CCCN(c2nnc3ccc(Cl)cn23)CC1", + "O=C(NCc1cccnc1)C1CC(=O)N(c2ccc(Cl)c(F)c2)C1", + "Cn1nccc1-c1ccc(CNC(=O)Cc2c(F)cccc2Cl)o1", + "COc1ccc(C(=O)Nc2cccc(F)c2Cl)cc1N1CCNC1=O", + "CCc1nc2ccc(Cl)cn2c1C(=O)Nc1ccc(F)c(NC(N)=O)c1", + "Nc1cc(/C=C/C(=O)OCCc2ccc(F)cc2)ccc1Cl", + "COc1cc(N)c2nc(OCc3cccc(Cl)c3)ccc2c1", + "O=C1CCCC2=C1C(c1ccc(Cl)cc1)N1C(=O)CCSC1=N2", + "O=C(NCc1ccc(Cl)cc1)NCc1cc(-c2ccoc2)cs1", + "O=C(NCc1ccc(Cl)cc1)NCc1ccc(-c2ccsc2)o1", + "O=C(COc1ccccc1Cl)NC(=S)N1CCc2ccccc21", + "Cc1coc(C)c1C(=O)Nc1ncc(Cc2ccc(Cl)cc2)s1", + "CN(C(=O)CC1Sc2ccccc2NC1=O)c1ccc(Cl)cc1", + "Cc1cc2c(=O)n(CC(=O)Nc3cc(Cl)ccc3C)ccc2s1", + "Cc1c(-c2ccc(Cl)cc2)oc(=O)c(C#N)c1N1CCOCC1", + "CCOC(=O)c1cn2cccc(OCc3ccc(Cl)cc3)c2n1", + "CCCC(=O)Nc1ccc2c(c1)C(=O)Nc1cc(Cl)ccc1O2", + "O=C1CCN(C(=O)COc2ccc(Cl)cc2)c2ccccc2N1", + "O=C(COc1ccc(Cl)cc1)Nc1ccc2c(c1)CCC(=O)N2", + "Cc1ccc(OCC(=O)N/N=C/c2cc3c(cc2Cl)OCO3)cc1", + "CCc1ccc2c(Cl)c(C(=O)NCc3ccccn3)sc2c1", + "O=C(c1ccccc1Cl)N1CCN=C1SCc1ccccc1", + "Clc1ccc2c(c1)C(C1=NCCN1)c1ccccc1CS2", + "CC(NC(=O)c1cn[nH]c1-c1cccnc1)c1ccc(Cl)cc1", + "Cn1cc(Cl)c(C(=O)N(Cc2ccccc2)c2ccccn2)n1", + "OCCNc1nc(-c2ccccc2)nnc1-c1ccc(Cl)cc1", + "Cn1nc(-c2ccccn2)cc1CNC(=O)c1cccc(Cl)c1", + "Cc1ccn2c(C(=O)NN=Cc3ccc(Cl)cc3)c(C)nc2c1", + "Cc1nn(C)c(C(=O)N/N=C/c2cccc3ccccc23)c1Cl", + "O=C(NCc1ccc(Cl)cc1)c1ccc2nc(C3CC3)cn2n1", + "O=C(Nc1cccc(Cl)c1)N1CC(n2cnc3ccccc32)C1", + "CC(NC(=O)c1ccc(-n2cccn2)nc1)c1ccc(Cl)cc1", + "N#Cc1cnc(N2CCN(Cc3ccccc3)C(=O)C2)c(Cl)c1", + "Cc1ccc2nc(C)c(C(=O)N/N=C/c3cccc(Cl)c3)n2c1", + "Cc1cc(OC2CN(c3ncnc4ccc(Cl)cc34)C2)ccn1", + "N#Cc1nccnc1OC1CCN(C(=O)Cc2ccc(Cl)cc2)C1", + "N#Cc1cccc(C(=O)N2CCC(Oc3ncc(Cl)cn3)CC2)c1", + "Cn1nc(CNC(=O)Nc2ccccc2Cl)c2ccccc2c1=O", + "Cc1ccc(-n2ncc3c2ncn2nc(C4CCCO4)nc32)cc1Cl", + "Cn1cnc2ncn(Cc3nc(CCc4ccc(Cl)cc4)no3)c(=O)c21", + "COC1=CC(=O)C=C(C)C12Oc1c(Cl)c(OC)cc(OC)c1C2=O", + "Cn1c(=O)c(F)c(Nc2ccc(I)cc2F)c2c(=O)n(C[C@@H](O)CO)cnc21", + "Cn1cc(NC(=O)NCc2c(F)cccc2F)c2ccccc21", + "Cc1cc(C(F)F)nn1CC(=O)Nc1cccc2ccccc12", + "O=C(c1cc(C(F)F)ncn1)N1CCC2(C1)OCc1ccccc12", + "CC(NC(=O)c1ccc2cncn2c1)c1cccc(OC(F)F)c1", + "CCn1c(NC(=O)COc2ccc(F)cc2F)nc2ccccc21", + "Cn1ccc2c(cc(C(=O)NCc3cc(F)cc(F)c3)n2C)c1=O", + "O=C(NCCn1cc(-c2ccoc2)cn1)c1ccccc1SC(F)F", + "Cc1noc(C)c1-c1ccc(CNC(=O)Nc2c(F)cccc2F)o1", + "CN(C(=O)Cc1ccc(F)cc1F)C1CN(c2nccnc2C#N)C1", + "O=C(c1c(F)cccc1F)N1CCOC(c2ccccc2)C1", + "O=C(CCc1ccc2c(c1)CCO2)Nc1cc(F)ccc1F", + "CC1(C)Nc2ccccc2C(=O)N1c1cccc(C(F)(F)F)c1", + "COc1ccc(-c2cccnc2)cc1NC(=O)C1(C(F)(F)F)CC1", + "O=C(c1ccc(OCC(F)F)nc1)N1CCC1c1cccc(F)c1", + "Cc1nc(-c2ccccc2)c(C(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)s1", + "CS(=O)(=O)c1ccc2c(c1)N(C(=O)c1ccc(C(F)(F)F)cn1)CCC2", + "COC(=O)C(C)Sc1nc2c(c(=O)n1-c1ccc(OC(F)(F)F)cc1)SCC2", + "Cc1nc2ccccc2n1C1CN(c2cc(C(F)(F)F)ccn2)C1", + "Cc1nc2cc(NC(=O)Nc3cccc(C(F)(F)F)c3)ccc2n1C", + "Cn1c(CCNC(=O)c2ccc(C(F)(F)F)cc2)nc2cccnc21", + "Cc1nnc2sc(C(=O)NCc3ccc(S(=O)(=O)C(F)(F)F)cc3)c(N)c2c1C", + "O=S(=O)(c1ccc(-c2cc(C(F)(F)F)on2)s1)N1CCN(c2ccccn2)CC1", + "FC(F)(F)c1cccc(OCC2CCN(c3nc4cnccc4s3)C2)n1", + "O=C(Nc1ccc(C(F)(F)F)cn1)N1CCN(c2ncccc2C(F)(F)F)CC1", + "CC1=NC(Cc2ccccc2)C(=O)Nc2ccc(F)cc21", + "N[C@@H](Cc1cccc(F)c1)CN1C(=O)c2ccccc2C1=O", + "CS(=O)(=O)Nc1ccc(-c2csc(Cc3ccc(F)cc3)n2)cc1", + "CC(CNC(=O)c1cccc2[nH]c(=O)oc12)c1cccc(F)c1", + "Cn1cc(/C=C/C(=O)c2cccc(F)c2)cc1/C=C/C(=O)NO", + "O=C(COc1cccc2c1CCNC2=O)Nc1ccc(F)cc1", + "Cc1cc(C(=O)NCc2cc(-c3ccc(F)cc3)on2)c(C)o1", + "Cc1cc(F)ccc1S(=O)(=O)NCc1cccnc1-c1ccco1", + "CN(C)c1oc(-c2ccccc2F)nc1S(=O)(=O)c1ccccc1", + "COc1ccc(F)cc1S(=O)(=O)NCc1cccnc1-c1ccsc1", + "Cc1nc(-c2cccs2)sc1CNC(=O)Cc1ccccc1F", + "Cc1nc(SCc2ccc(F)cc2)c2c3c(sc2n1)CCC3", + "O=C(NCCc1ccccc1)c1cn(-c2cccc(F)c2)nn1", + "Cc1ccc(Cc2n[nH]c(Nc3ccccc3F)nc2=O)cc1", + "Fc1ccccc1-c1nc(-c2ccnc(N3CCCC3)c2)no1", + "CCc1c(C(=O)Nc2cccc(F)c2)cnn1-c1ccccn1", + "Cc1cc(NC(=O)c2ccc(F)c(C)n2)n(-c2ccccc2)n1", + "COc1ncccc1CNc1ncnc(-c2ccccc2)c1F", + "Cn1cc(-c2noc(C3(Cc4ccc(F)cc4)CC3)n2)c(=O)[nH]c1=O", + "COc1ccccc1C(=O)NCCn1nnc2ccc(F)cc2c1=O", + "Cc1cc(NC(=O)C(C)n2nc(-c3ccc(F)cc3)ccc2=O)on1", + "Cc1ccc(F)c(NC(=O)Cn2cc(-c3nnc(C)o3)ccc2=O)c1", + "Cn1nnc(-c2ccc(-c3ccc(N4C[C@H](CO)OC4=O)cc3F)cn2)n1", + "Cn1nnc(-c2ccc(-c3ccc(N4C[C@@H](CO)OC4=O)cc3F)cn2)n1", + "Cn1nc2c(c1-c1nnc3sc(-c4ccccc4F)nn13)CCCC2", + "N#Cc1c(NC(=O)c2ccccc2I)sc2c1CCCCC2", + "CN(C(=O)c1cccn(C)c1=O)c1ccc2ccccc2n1", + "Cc1ocnc1C(=O)Nc1ccc(Cc2ccncc2)cc1", + "Cc1noc(C(NC(=O)c2ccccc2)c2ccccc2)n1", + "O=C(O)C(Cc1ccccc1)Nc1ncnc2ccccc12", + "Cc1csc2ncc(C(=O)N3CCCc4ccccc43)c(=O)n12", + "N#Cc1c(/N=C/c2ccc(O)cc2O)sc2c1C1CCN2CC1", + "COc1ncccc1C(=O)NCc1cncc(-c2ccsc2)c1", + "COc1ccc(/C=N/N=C2\\SCC(=O)N2c2ccccc2)cc1", + "COc1ccc(C(=O)NCc2ccnc(-c3cccs3)c2)cn1", + "O=C(Cc1nnc(-c2ccsc2)o1)N1CCc2ccccc2C1", + "COc1ccc(-c2csc(NC(=O)Nc3ccccc3)n2)cc1", + "O=C(c1ccc2ncsc2c1)N1CC(COc2cccnc2)C1", + "CCc1nnc(NC(=O)c2ccc(Oc3ccccc3)cc2)s1", + "Cc1ccc(Cn2cccc(C(=O)Nc3nccs3)c2=O)cc1", + "O=C1CC(c2nc(-c3ccccc3)no2)CN1Cc1cccs1", + "COc1ncccc1C(=O)NCc1cccnc1-c1ccsc1", + "O=C1CC(c2noc(Cc3cccs3)n2)CN1c1ccccc1", + "O=C(c1ccsc1)N1CCC(c2noc(-c3ccccc3)n2)C1", + "Cc1ccccc1OCC(=O)Nc1nc(-c2ccncc2)cs1", + "O=C(NCc1cccnc1-c1cccs1)c1cc(C2CC2)on1", + "CCOc1ccc(-c2cccc(NC(=O)c3cccs3)c2)nn1", + "CSc1ccccc1-c1nnc(NC(=O)Cc2ccccc2)o1", + "O=C(Cc1cccs1)NCc1cccc(-n2ccc(C(=O)O)n2)c1", + "COC(=O)c1ccc(CSc2nc(=O)n3cccc(C)c3n2)cc1", + "CC(C)OC(=O)c1ccc2nc(NC(=O)c3cccnc3)sc2c1", + "Cc1ccn2c(=O)nc(SCC(=O)OCc3ccccc3)nc2c1", + "Cn1nc(-c2ccccc2NS(=O)(=O)c2ccccc2)ccc1=O", + "COC(=O)c1sc(-c2ccccc2)cc1NC(=O)c1ccn(C)n1", + "O=C(O)CCNC(=O)c1ccc(N=Nc2ccc(O)c(C(=O)O)c2)cc1", + "Cc1nc(CNC(=O)c2cncc(-c3ccccc3)c2)cs1", + "CCc1nc2ccc(C(=O)N3Cc4cccnc4C3)cc2s1", + "O=C(CSc1ncnc2ccccc12)NCc1ccccc1", + "Cc1ccsc1/C=N/NC(=O)c1ccc(-n2cccc2)cc1", + "O=C(c1cnc2ccccc2n1)N(Cc1ccsc1)C1CC1", + "CC(=O)Nc1ccc(Nc2nc(-c3ccccc3)cs2)cc1", + "Cc1csc(-c2ccc(CNC(=O)c3cccnc3)cc2)n1", + "Cc1ccc(-c2csc(NC(=O)c3ccncc3)n2)cc1C", + "O=C1CC2Sc3ccccc3N=C2N(Cc2ccccc2)N1", + "Cn1cnnc1SCc1ccc(C(=O)c2ccccc2)cc1", + "O=C(Nc1nc2ccccc2s1)c1cccc2c1CNCC2", + "COc1cccc(-c2ccc(SCc3ccncc3)nn2)c1", + "CCSc1ccc(C(=O)Nc2nc(-c3cccnc3)cs2)cc1", + "CC(O)(CNc1nc2cnccc2s1)c1cc2ccccc2s1", + "Cc1ccc(SCc2nnc(NC(=O)c3ccccc3)s2)cc1", + "CCOc1ccc2nc(SCc3nc4ccccc4[nH]3)sc2c1", + "Cc1cc(SCc2ccccc2)nc(-c2cccnc2)n1", + "Cc1ccccc1CSc1ccc(-c2ccccn2)nn1", + "CCn1c(CSc2nc3ccccc3s2)nc2ccccc21", + "CC1=C(C#N)C(c2ccc3n[nH]c(C)c3c2)C(C#N)=C(C)N1", + "N#Cc1cccc(-c2c[nH]c3ncnc(N4CCOCC4)c23)c1", + "N#Cc1ccc(N2CCN(c3nc4ccccc4o3)CC2)nc1", + "Cc1cn(-c2ccccc2)nc1/C=N/NC(=O)c1ccncc1", + "Cc1cc(NCc2ccc(-c3ccoc3)cc2)n2ncnc2n1", + "N#Cc1nccnc1N1CCCC(c2nc3ccccc3o2)C1", + "O=C(NCCc1c[nH]c2ccccc12)c1ccc2nccn2n1", + "O=C(Cn1nnn(-c2ccccc2)c1=O)N1CCc2ccccc21", + "NC(=O)c1ccccc1Nc1ccnc(Nc2cccc(O)c2)n1", + "Cc1ccccc1OCc1nc(-c2ccc3nnn(C)c3c2)no1", + "O=C(Cn1ncccc1=O)NCc1cccnc1-c1cccnc1", + "O=C(NC1CN(c2cnccn2)C1)c1cc(-c2ccccc2)on1", + "Cn1cccc1-c1noc(CNC(=O)c2ccc3[nH]ccc3c2)n1", + "Nc1c(C(=O)Nc2ccccc2Nc2ccccc2)[nH]c(=O)[nH]c1=O", + "O=c1c2cnn(CCOc3ccccc3)c2ncn1Cc1ccon1", + "Cn1cc(-c2nccnc2CNC(=O)c2ccc3c(c2)OCO3)cn1", + "Cc1cccc(C)c1OCc1nn2c(-c3ccccn3)nnc2s1", + "CC(Sc1nnnn1C)C(=O)n1c2ccccc2c2ccccc21", + "Cc1cc(C(=O)Nc2nc(-c3cccnc3)cs2)nc(C2CC2)n1", + "CCC(Oc1ccccc1)c1nn2c(-c3cccnc3)nnc2s1", + "Cc1ccccc1-n1nc2c(c1NC(=O)c1cnccn1)CSC2", + "c1ccc2oc(N3CCN(c4nc5cnccc5s4)CC3)nc2c1", + "Cc1ccn(-c2cc(-c3cccs3)cc(-n3ccc(C)n3)n2)n1", + "c1ccc(CCCc2nn3c(-c4cccnc4)nnc3s2)cc1", + "N#Cc1cccc(N2CCN(c3nsc4ccccc34)CC2)n1", + "CCCSc1nc2ccccc2c2nc(-c3cccnc3)nn12", + "CCC(c1ccccc1)c1nn2c(-c3ccccn3)nnc2s1", + "Cc1nc2ccccc2n1C1CN(c2nc3cnccc3s2)C1", + "Cc1cccc(/C=N/Nc2nnc3c4ccccc4n(C)c3n2)n1", + "COc1cc2ncnc(-n3nc(-c4ccccn4)nc3N)c2cc1OC", + "Cn1cccc1-c1noc(CNC(=O)c2cnn(-c3ccccc3)n2)n1", + "C[C@@H](c1ccc2nccn2c1)n1nnc2ncc(-c3cnn(C)c3)nc21", + "Cc1ccc(-c2cc(-c3ccc(C)cc3)on2)cc1", + "COc1ccc2c(-c3ccc(O)c(C)c3)ccnc2c1", + "CCOc1ccccc1/C=C1\\C(=O)Nc2ccccc21", + "O=C1C[C@@H](N=C(c2ccccc2)c2ccccc2)CO1", + "c1ccc2c(c1)C[C@H]1NCCc3cc4c(c-2c31)OCO4", + "COc1ccc(C(=O)NC(c2ccsc2)c2cccs2)cc1", + "O=c1cc(N2CCOCC2)oc2c1ccc1ccccc12", + "CC(C(=O)O)c1ccc(N2Cc3ccccc3C2=O)cc1", + "Cc1ccc(CC(=O)NCc2c(C(=O)O)sc3ccccc23)o1", + "COC(=O)c1c(NC(=O)c2ccccc2C(=O)O)sc2c1CCC2", + "O=C(O)CCC(=O)Nc1ccc(Oc2ccc3c(c2)OCO3)cc1", + "COc1ccc(-c2cc(COC(=O)c3ccco3)no2)cc1OC", + "Cc1ccccc1C(=O)NCc1cc(-c2ccsc2)cs1", + "O=C(c1cc2ccccc2s1)N(Cc1ccsc1)C1CC1", + "Cc1ccccc1C(=O)NC(c1ccsc1)c1cccs1", + "O=C(NCC1(c2ccsc2)CC1)c1cc2ccccc2s1", + "Cc1ccc(C(=O)CSc2nc3ccccc3s2)c(C)c1", + "O=C(c1ccc(Br)cc1)N1CCC(Oc2ccc(Cl)cn2)CC1", + "O=C(Nc1ccccc1Br)N[C@@H]1CCN(c2ccc(C(F)(F)F)cn2)C1", + "OCCNCc1cc(Br)ccc1OCc1ccc(F)c(C(F)(F)F)c1", + "O=C(O)Cn1nnc(-c2cc(N3CCC(Oc4cc(F)ccc4Br)CC3)no2)n1", + "CC(C)Nc1nc(-c2ccc(Br)cc2)nc2ccccc12", + "COc1cc2ncnc(N(C)c3cccc(Br)c3)c2cc1OC", + "CCC1=NN(C(=O)c2ccncc2)C(O)(c2ccc(Br)cc2)C1", + "Cc1cc(C)n(Cc2ccc(C(=O)Nc3cccc(Br)c3)o2)n1", + "O=c1[nH]n2c(=O)c3c([nH]c2c1Cc1cccc(Br)c1)CCCC3", + "COc1ccc(Br)c(C(=O)NCC(c2ccco2)n2cccn2)c1", + "Cc1c(C(=O)NC[C@@H](O)c2cccc(Br)c2)cnn1-c1ccc(=O)[nH]n1", + "O=C(Nc1cccc2c1CCCC2)c1ccc(Br)cc1", + "CC(=O)c1ccc(C)cc1NC(C(N)=O)c1c(Cl)cccc1Cl", + "Fc1cccc(Cl)c1CNCCc1c[nH]c2ccccc12", + "O=C(CCc1ccc(F)c(Cl)c1)N1CC(Oc2ccncc2)C1", + "COc1ccc(S(=O)(=O)N2CCN=C2SCc2c(F)cccc2Cl)cc1", + "COCC(=O)N1CCc2c(NS(=O)(=O)c3cc(F)ccc3Cl)cccc21", + "O=C(N/N=C/C1CC2CCC1C2)c1sc2cc(F)ccc2c1Cl", + "Cn1cnc2c(N3CCN(C(=O)c4ccc(Cl)cc4F)CC3)ncnc21", + "Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2", + "Cc1ccc(NC(=O)CCc2ccc3nc[nH]c3c2)cc1Cl", + "N#CCCN(Cc1ccccc1)C(=O)Nc1ccc(Cl)cc1", + "COC(CNc1cc(=O)n2ccccc2n1)c1ccccc1Cl", + "O=C(Nc1ccc(Cl)cc1)Nc1ccc(N2CCCC2=O)cc1", + "Cn1ccc2c(cc(C(=O)NCc3cccc(Cl)c3)n2C)c1=O", + "CNC(=O)C1Cc2ccccc2N1C(=O)Nc1ccccc1Cl", + "CCc1noc(C)c1C(=O)Nc1nc(-c2cccc(Cl)c2)c(C)s1", + "Cn1c(=O)n(C)c2cc(CNc3ccc(Cl)c(C(=O)O)c3)ccc21", + "CN1CCc2c(sc3c2C(=O)NC(c2cc4c(cc2Cl)OCO4)N3)C1", + "CCc1nc(-n2cccc2)sc1C(=O)NCc1ccccc1Cl", + "Cn1nc(-c2cccs2)cc1CNC(=O)Cc1ccccc1Cl", + "N#Cc1cc2c(nc1SCc1ccc(Cl)nc1)CCCCC2", + "O=C(NCc1cccc(Cl)c1)NCc1ccnc(-n2ccnc2)c1", + "Cn1nc(-c2ccccn2)cc1CNC(=O)Nc1ccccc1Cl", + "O=C(NCCNc1cc(-n2cccc2)ncn1)c1ccccc1Cl", + "COc1ccc(Cl)c(-c2ccc(NC(=O)c3ccnn3C)nc2N)c1", + "Cc1cc(NC(=O)c2ccccc2Cl)n(-c2nc(=O)c(C)c(C)[nH]2)n1", + "CC(C)c1c(NCc2nc(C#N)cs2)cnn1-c1ccccc1Cl", + "Cc1cc(C)n(-c2nc(Nc3ccc(Cl)cc3)c3ncn(C)c3n2)n1", + "CN1C[C@@H]2c3ccccc3Oc3ccc(Cl)cc3[C@H]2C1", + "CN1C[C@H]2c3ccccc3Oc3ccc(Cl)cc3[C@@H]2C1", + "O=C(Nc1cc(Cl)ccc1OCc1ccccc1)C1CC1", + "O=C(COc1ccccc1Cl)N1CCCc2ccccc21", + "O=C(CCc1ccc2c(c1)CCO2)Nc1ccccc1Cl", + "Cc1c(Cl)cccc1NC(CC(=O)c1ccccc1)C(=O)O", + "CCCc1cc2c(cc1NC(=O)c1ccccc1Cl)OCO2", + "O=C(O)[C@@H]1CN(C(=O)Cc2ccsc2)C[C@H]1c1ccc(Cl)cc1", + "CC(C)N1C(=O)C(O)(CC(=O)c2ccc(Cl)s2)c2ccccc21", + "O=C(O)C1CCCN(C(=O)c2ccc(-c3ccccc3Cl)o2)C1", + "O=C(Cc1ccc(Cl)cc1)NCCOc1ccc2c(c1)OCO2", + "Cc1cc(C)cc(N2C(=O)CSC2c2ccccc2Cl)c1", + "CCNC(=O)c1ccc(C)c(NC(=O)c2cccc(F)c2F)c1", + "COc1cc(=O)n2c(c1C(=O)Nc1cc(F)cc(F)c1)CCCC2", + "Cn1nc(-c2nc(C3CCCc4ccccc43)no2)cc1OC(F)F", + "FC(F)Oc1cccc(C2CN(c3ncnc4[nH]ccc34)CCO2)c1", + "O=C(CCc1ccccc1F)N1CCN(c2ncc(F)cn2)C(=O)C1", + "Cc1ccnc(NC(=O)CN2CCN(c3ccc(F)c(F)c3)C2=O)c1", + "CN(C)Cc1noc2ccc(NC(=O)Nc3c(F)cccc3F)cc12", + "O=S(=O)(c1cccn2c(SCc3cc(F)cc(F)c3)nnc12)N1CCCC1", + "Cc1nnnn1-c1cc(NC(=O)NCC(O)c2ccc(F)cc2)ccc1F", + "CNC(=O)c1ccc(NC(=O)C(C)c2ccc(C(F)(F)F)cc2)nc1", + "O=C(NCc1cccc(C(F)(F)F)c1)c1ncoc1C1C2CNC1C2", + "Cn1cc(C(=O)NCCc2ccn(-c3ccccc3)n2)c(C(F)(F)F)n1", + "O=C(c1cnc2ccccn12)N1CCC(n2ccc(C(F)(F)F)n2)CC1", + "Cc1nc(N2CC[C@@H](O)C2)ncc1-c1cc(C(F)(F)F)cc2[nH]ncc12", + "O=C1CC(CNC(=O)c2cccc(Nc3nccc(C(F)(F)F)n3)c2)CN1", + "O=C(c1cccc(OC(F)(F)F)c1)N1CCSC(c2ccco2)CC1", + "Cc1cnc(C(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)c(F)c1", + "CN1c2ccc(F)cc2N(CCNC(=O)Nc2ccccc2C(F)(F)F)S1(=O)=O", + "O[C@@H](c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)[C@H]1CCCCN1", + "CC(C)c1cc(-c2ccc(F)c3ccccc23)nc(N)n1", + "CN1C(=O)CC(C(=O)Nc2ccncc2)C1c1ccc(F)cc1", + "COCCNC(=O)c1nc2ccccn2c1-c1ccc(F)cc1", + "CCN1C(=O)Cc2cc(NC(=O)Nc3ccc(F)cc3)ccc21", + "Cn1nc(-c2ccc(F)cc2)cc1C(=O)NCCc1ccoc1", + "COc1ccc(C)nc1Cn1c(Cc2ccc(F)cc2)noc1=O", + "O=C(COc1ccccc1F)NCCn1cc(-c2ccoc2)cn1", + "Cn1nc(CNC(=O)COc2ccccc2F)cc1-c1ccco1", + "COC(=O)C1=C(C)Nc2[nH]c(SC)nc(=O)c2C1c1ccc(F)cc1", + "CCc1ccc(S(=O)(=O)N2CCc3nc4ccc(F)cn4c(=O)c3C2)s1", + "O=c1[nH]ccc2cc(F)c(NS(=O)(=O)c3ccc(N4CC[C@@H](O)C4)s3)cc12", + "Cc1nc(C(=O)NCCn2cccc2)c(-c2ccc(F)cc2)s1", + "CCc1nc2sc(C(=O)Nc3ccc(F)cc3)c(N)c2cc1C", + "Fc1ccc(OCC2CCN(c3nc4ccccc4s3)C2)nc1", + "Cc1cc(C)c(C#N)c(SCCC(=O)Nc2ccc(F)cc2)n1", + "Fc1ccccc1NC(=S)NCCc1c[nH]c2ccccc12", + "Fc1ccc(CNc2ncnc3sc4c(c23)CCCC4)cc1", + "NCc1ccc(Nc2ncc(F)c(Nc3ccccc3)n2)cc1", + "Fc1cnc(N2CC(n3c(C4CC4)nc4ccccc43)C2)nc1", + "Cn1c(CCNC(=O)c2ccc(F)cn2)nnc1-c1ccccc1", + "Cc1ccc(-c2nnn(CC(=O)N(C)c3ccc(F)cc3)n2)cc1", + "Cc1cc(C(=O)Nc2ccc(-n3nc(C)cc3C)c(F)c2)ncn1", + "O=C(NCCn1ccc(-c2ccccn2)n1)Nc1ccc(F)cc1", + "Fc1ccccc1-c1noc(-c2cncnc2N2CCCCC2)n1", + "O=C(NCCc1ccc(F)cc1)c1ccc2nnc(C3CC3)n2n1", + "Cn1nnc(-c2ccc(-c3ccc(N4C[C@H](COP(=O)(O)O)OC4=O)cc3F)cn2)n1", + "CC1(C)CC(=O)c2c(O)cc(=O)n(-c3ccc(F)cc3)c2C1", + "COc1cccc2c1OC(C)C(=O)N(c1ccccc1F)C2", + "CN1C(=O)c2ccccc2NC(=O)C1Cc1ccccc1", + "O=C(O)C(NCc1ccccc1)c1c[nH]c2ccccc12", + "CCOc1ccc2nc(NC(=O)c3ccccc3C)sc2c1", + "COC(=O)c1ccc(CSc2nc(C)cc(C)c2C#N)cc1", + "Cc1cc2nc(SCC(=O)c3ccc(O)cc3)[nH]c2cc1C", + "CC1CC(=O)NC(=S)N1c1ccc(Oc2ccccc2)cc1", + "Cc1ccc(S(=O)(=O)Nc2cnc3ccccc3c2)cc1C", + "Cc1cc(C(=O)NCc2ccnc(-c3ccsc3)c2)c(C)o1", + "Cc1nc(SCC(=O)Nc2cccc3ccccc23)oc1C", + "Cc1ccccc1NC(=O)NCc1cc(-c2ccoc2)cs1", + "Cc1ccc(NS(=O)(=O)c2cccc3cccnc23)c(C)c1", + "Cc1ccccc1OC(C)C(=O)Nc1nc2ccccc2s1", + "Cc1ccc(CC(=O)Nc2cc(-c3ccc(C)s3)no2)cc1", + "CC(Cc1cccs1)NC(=O)c1cc(-c2ccccc2)on1", + "Cc1cc(C)c2c(N)c(C(=O)OCc3ccccc3)sc2n1", + "CCOc1ccc2cccc(NC(=O)Cc3cccs3)c2n1", + "Cc1cc(NCc2cccs2)ccc1NC(=O)c1ccco1", + "Cc1ccc(-c2c(C)s/c(=N\\C(=O)c3ccco3)n2C)cc1", + "Nc1cccc2c1c1c(n2S(=O)(=O)c2ccccc2)CCC1", + "Cc1cc(C)cc(NC(=O)CSc2nc3ccccc3o2)c1", + "O=C(CC1CSc2ccccc2NC1=O)Nc1ccccc1", + "CCSc1ccc(C(=O)N2CC(=O)Nc3ccccc32)cc1", + "CN(Cc1ccccc1)S(=O)(=O)c1cccc2cccnc12", + "CSc1ccc2nc(NC(=O)CCOc3ccccc3)sc2c1", + "Cc1ccc(S(=O)(=O)NCc2csc(-c3ccccc3)n2)cc1", + "Cc1cccc(-c2ncccc2CNS(=O)(=O)c2cccs2)c1", + "Cc1noc(C)c1-c1cc(O)cc(C(O)c2cccnc2)c1", + "COc1ccc(Cn2ccc3ccc(C(=O)NO)cc32)cc1", + "Cc1c[nH]c(/C=C2\\C(=O)Nc3ccccc32)c1CCC(=O)O", + "COc1ccc(-c2c(-c3ccc(O)cc3O)n[nH]c2C)cc1", + "CC(=O)O[C@H]1Cc2ccccc2N(C(N)=O)c2ccccc21", + "CSc1ncccc1C(=O)NCC(O)(c1ccoc1)c1cccs1", + "O=C(O)CC(NC(=O)c1ccc2c(c1)CCC(=O)N2)c1cccs1", + "Cc1cc(C)c(O)c(NC(=S)NC(=O)c2ccc3c(c2)OCO3)c1", + "Cc1ccc(S(=O)(=O)c2nc(-c3ccco3)oc2NC2CC2)cc1", + "Cc1ccc(C(=O)CC2(O)C(=O)N(CC(N)=O)c3ccccc32)s1", + "COc1cc2nc(O)c3c(C)nc(C)c(C(=O)O)c3c2cc1OC", + "CCSc1cccc(C(=O)Nc2ccc3nc(C)sc3c2)c1", + "Cc1ccc(SCC(=O)Nc2ccc3nc(C)sc3c2)cc1", + "CC1CCc2sc3nc(S)n(-c4ccccc4)c(=O)c3c2C1", + "CCN(C(=O)c1cccs1)c1nc(-c2ccc(C)cc2)cs1", + "O=C(c1nc2ccccc2s1)N(CCc1cccs1)C1CC1", + "O=C(c1nc2ccccc2s1)N1CCC(c2ccsc2)CC1", + "O=C(NCCc1ccc(-c2cccs2)s1)Nc1ccccc1", + "O=c1[nH]c(SCc2ccccc2)nc2sc3c(c12)CCCC3", + "Cc1nc(-c2ccccc2)sc1CNC(=O)Cc1cccs1", + "Cc1ccc(CC(=O)Nc2nc(-c3cccs3)cs2)c(C)c1", + "Cc1ccccc1-c1nc(C)c(CNC(=O)c2ccsc2)s1", + "O=C(Nc1cccc2cccnc12)c1cnn2c1CCCC2", + "Cc1cc(C)cc(C(=O)Nc2ccccc2-c2ncn[nH]2)c1", + "CC1Cc2ccccc2N1C(=O)Cn1nnc2ccccc21", + "Cn1ccc(C(=O)Nc2ccc(Cc3ccncc3)cc2)n1", + "Cn1c2cc([S+](C)[O-])sc2c2cnn(Cc3cccc(N)c3)c(=O)c21", + "Cn1cc(C(=O)NCc2ccc(C(N)=O)cc2)c(-c2ccoc2)n1", + "COc1ccc(O)c(C(=O)NCc2ccc(-n3ccnc3)nc2)c1", + "Cc1ccc2c(c1)C(=O)N(C(C)C(=O)Nc1ccnc(C)n1)C2=O", + "Cc1ccc(C(=O)N2CCC(c3noc(-c4ccco4)n3)C2)cn1", + "O=C(c1ccoc1)N1CC(n2cc(COc3ccccc3)nn2)C1", + "COc1cccc2cc(C(=O)NC3CN(c4cnccn4)C3)oc12", + "O=C(c1nnn(-c2ccccc2)c1-c1ccco1)N1CCOCC1", + "CC(=O)Nc1cc2nn(-c3ccc4c(c3)OCCO4)nc2cc1C", + "COc1ccc(-c2nnc(CC(=O)NCc3ccccn3)o2)cc1", + "O=C(c1cccnc1)N1CCC(c2nnc(-c3ccco3)o2)CC1", + "O=C(c1ccc(-n2cccc2)cc1)N1CC(N2C(=O)CNC2=O)C1", + "COCC(=O)Nc1ccc(-n2c(C)nc3ncccc3c2=O)cc1", + "CCOc1ccc(NC(=O)Cc2nnc(-c3ccncc3)o2)cc1", + "Cc1cc(=O)n(CC(=O)NCc2ccc(-c3ccoc3)nc2)cn1", + "O=C(c1ccco1)N1CCCC(c2nc(-c3ccncc3)no2)C1", + "CS(=O)(=O)Cc1ccc(C(=O)Nc2cccc(-c3ncn[nH]3)c2)cc1", + "NC1(c2noc(-c3csc(-c4ccc5c(c4)OCO5)n3)n2)CCCC1", + "Cc1nc(NC(CC(N)=O)C(=O)O)c2cc(-c3ccccc3)sc2n1", + "Cc1noc(C)c1C(=O)Nc1cccc(-n2ncc(C(=O)O)c2C)c1", + "O=C(O)CNC(=O)c1c(=O)cc(CCc2ccccc2)n2[nH]cnc12", + "COC(=O)c1ccc(Nc2ccnc3c2c(=O)n(C)c(=O)n3C)cc1", + "CCn1cccc1-c1noc(CNC(=O)c2ccc3c(c2)OCO3)n1", + "Cc1c(NS(=O)(=O)c2ccccc2[N+](=O)[O-])c(=O)n(-c2ccccc2)n1C", + "O=C1CN(c2ncnc3ccsc23)CCN1Cc1ccccc1", + "O=C(Nc1cccs1)N1CCn2cccc2C1c1ccncc1", + "Cc1cc(C(=O)Nc2ccc3sc(C)nc3c2)nc(C2CC2)n1", + "CSc1ccccc1NC(=O)c1ccc2nc(C3CC3)cn2n1", + "O=C(NCc1cccs1)NCc1cccnc1-c1cccnc1", + "O=C(NCCCc1ccccc1)c1csc(-c2cnccn2)n1", + "O=C1CN(c2nc3cnccc3s2)CCN1Cc1ccccc1", + "Cn1cnnc1SCC(=O)N(c1ccccc1)c1ccccc1", + "O=c1cccc2n1CC1CC2CN(c2nc3cnccc3s2)C1", + "Cc1ccc(-c2cc(C(=O)N/N=C/c3sccc3C)[nH]n2)cc1", + "Cc1ccc(C)c(C(=O)CSc2nnnn2-c2ccccc2)c1", + "C/C(=N\\NC(=O)Cc1cccs1)c1ccc(-n2ccnc2)cc1", + "Cc1nc2cc(NC(=O)c3ncnc4c3CCCC4)ccc2s1", + "O=c1cccc2n1CC1CC2CN(c2ncnc3ccsc23)C1", + "CC(C)(C)c1ccc(-c2nn3c(-c4ccco4)nnc3s2)cc1", + "O=C(NCCc1csc(-c2ccccn2)n1)Nc1ccccc1", + "CCN(Cc1ccccc1)C(=O)c1csc(-c2cnccn2)n1", + "Cc1cc(C(=O)Nc2nc3c(C)cccc3s2)nc(C2CC2)n1", + "O=C(NC(=S)NC1=NN(c2ccccc2)CC1)c1ccccc1", + "O=C(c1ccc(-c2ccsc2)cc1)N1CCC(n2ccnn2)C1", + "CCc1cc2c(s1)-n1c(C)nnc1CN=C2c1ccccc1", + "CCn1c(SCc2nc3ccccc3[nH]2)nc2ccccc21", + "Cn1c(CSc2nc3ccccc3n2C)nc2ccccc21", + "CC(C)(C)c1nnc2sc(-c3cccc4ccccc34)nn12", + "CN(C)N=C1SC(=Nc2ccccc2)C(=Nc2ccccc2)S1", + "CCCSCc1nnc2sc(-c3ccc4ccccc4c3)nn12", + "CCCSCc1nnc2sc(-c3cccc4ccccc34)nn12", + "N#Cc1ccccc1N1CCN(c2ncnc3[nH]ccc23)CC1", + "Cc1cc2c(N3CC(n4cnc5ccccc54)C3)nccn2n1", + "Cn1cnnc1-c1cncc(NS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)c1", + "CCc1cc2c(NCc3ccc(-n4cncn4)cc3)ncnc2s1", + "CCc1nc(Nc2cnn(Cc3ccccn3)c2)c2ccsc2n1", + "CC(C)(C)c1ccc(-c2nnc3sc(-c4cnccn4)nn23)cc1", + "c1ccc2c(N3CCN(c4nccn5nccc45)CC3)nsc2c1", + "c1cc(Nc2cc(C3CC3)[nH]n2)nc(Nc2ccc3nc[nH]c3c2)n1", + "c1coc(-c2ccc(N3CCN(c4ccc5nncn5n4)CC3)nn2)c1", + "COc1ccc(/C=C/C(=O)c2ccc(OC)cc2)cc1", + "COc1ccc(/C=C/C(=O)c2ccccc2)cc1OC", + "COc1cc(O)c(C(=O)/C=C/c2ccccc2)c(OC)c1", + "C=CC(C)(C)c1c2ccoc2c(OC)c2oc(=O)ccc12", + "C=CC(C)(C)c1c2occc2c(OC)c2ccc(=O)oc12", + "COc1c2ccoc2c(CC=C(C)C)c2oc(=O)ccc12", + "COc1ccc(/C=C/C(=O)c2ccc(O)cc2)c(OC)c1", + "COC(=O)c1c(O)cc(C)cc1Oc1c(OC)cc(O)cc1C(=O)O", + "Cc1nn(CC(F)(F)F)cc1Nc1ncc(Br)c(NCc2ccc(S(N)(=O)=O)cc2)n1", + "O=C(Cc1ccc(Br)cc1)NCc1ccc(C2CC2)nc1", + "O=C(Nc1ccccc1N1CCCC1)c1ccccc1Br", + "CCCN1C(=O)c2ccccc2NC1c1ccc(Br)cc1", + "CCCC(=O)Nc1cccc(NC(=O)c2ccccc2Br)c1", + "O=C(c1ccccc1Br)N1CCC(COc2ccccn2)C1", + "CC1CN(C(=O)Cn2cc(Br)ccc2=O)Cc2ccccc2O1", + "COc1ccc2nccc(N3CC(Cn4cc(Br)cn4)C3)c2c1", + "Cc1nc2nc(NC3CN(c4cnccn4)C3)ccc2c(C)c1Br", + "O=C(c1ccc(Br)o1)N1CCN(Cc2nnnn2-c2ccccc2)CC1", + "O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCNCC2)c1O)Nc1cccc(F)c1Cl", + "CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21", + "O=C(Nc1cc(Cl)ccc1Cl)c1c2c(nn1C1CCS(=O)(=O)C1)CCC2", + "CCn1nnc(NCc2ccccc2OCc2ccc(Cl)cc2Cl)n1", + "COc1ccc2c(c1)CN(C)CC2c1ccc(Cl)c(Cl)c1", + "O=C(NCCCCc1ccccc1)c1c(Cl)cccc1Cl", + "CN(CCOC(=O)c1ccc(Cl)cc1Cl)Cc1ccccc1", + "CCC(C(=O)Nc1cc(C(F)(F)F)ccc1Cl)n1c(C)cc(C)nc1=O", + "Cc1ccncc1N1CCN(C(=O)c2cc(Cl)ccc2F)CC1", + "O=C(NCc1ccc(F)cc1)N1CCC(Oc2ccncc2Cl)C1", + "Cc1ccc(C(=O)N2CCCC(Oc3ncc(Cl)cn3)C2)cc1F", + "NC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1", + "CCNC(=S)N/N=C/c1cccc(OCc2c(F)cccc2Cl)c1", + "Fc1ccccc1COc1ccc(Cl)cc1CNC1CC1", + "O=C(Cc1c(F)cccc1Cl)NC1(c2cccs2)CCOCC1", + "OC(CNCc1cc(Cl)c2c(c1)OCCO2)c1ccccc1F", + "C[C@H](NC(=O)CNC(=O)c1cccc(Cl)c1)c1ccccc1", + "O=C(NO)c1ccc(CN2CCCc3cc(Cl)ccc32)cc1", + "Cc1cc(OC2CN(C(=O)Cc3ccc(Cl)cc3)C2)ccn1", + "O=C(Cc1ccc(Cl)cc1)N1CCC(Oc2ccccn2)C1", + "Cc1ccc(NCN2C(=O)C3C4C=CC(C4)C3C2=O)cc1Cl", + "O=C(c1cccnc1Oc1ccccc1Cl)N1CCCCC1", + "COc1ccc2c(c1)CCCN2C(=O)Nc1ccc(Cl)cc1", + "CC1(C)CC(=O)C/C(=N\\NC(=O)c2sc3ccccc3c2Cl)C1", + "CN(C)C(CNC(=O)c1sc2ccccc2c1Cl)c1ccco1", + "Cc1csc(-c2cc(S(=O)(=O)NCCc3ccc(Cl)cc3)c(C)s2)n1", + "CC1(C(=O)O)CCCN(C(=O)c2ccc(Cl)c3cccnc23)C1", + "Cc1ccc(Cl)cc1NC(=O)c1ccnc(OC2CCOC2)c1", + "Cc1ccc(N2CC(C(=O)NCc3ccco3)CC2=O)cc1Cl", + "O=C(CN1C(=O)C2C3CCC(C3)C2C1=O)Nc1cccc(Cl)c1", + "CC(=O)N(CN1C(=O)C2CC=CCC2C1=O)c1cccc(Cl)c1", + "O=C1CCCCN1c1ccc(NS(=O)(=O)c2ccccc2Cl)cc1", + "CCOC(=O)C1CSCCN1C(=O)c1csc(-c2ccccc2Cl)n1", + "CCn1c(C(=O)NCCc2ccccc2)cc2sc(Cl)cc21", + "CC(CNC(=O)c1cc2sc(Cl)cc2n1C)c1ccccc1", + "Clc1ccc2c(c1)N=C(N1CCNCC1)c1ccccc1N2", + "Cc1cc(N2CCCC2)n2ncc(-c3ccccc3Cl)c2n1", + "Cc1cnn(CC2CN(c3ccc4cc(Cl)ccc4n3)C2)c1", + "COC(=O)C(C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccccc1Cl", + "Cc1ccnc(N2CC3CN(c4ncc(C#N)cc4Cl)CC3C2)n1", + "Cc1nn(C)cc1/C=N/NC(=O)c1ccc(Cn2cc(Cl)cn2)cc1", + "COCCn1c2c(=O)n(C)c(=O)n(C)c2n2c(-c3ccc(Cl)cc3)nnc12", + "COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O", + "COC1=CC(=O)C[C@@H](C)[C@@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O", + "CC(C(=O)Nc1cccc(OC(F)F)c1)n1nc2c(cc1=O)CCC2", + "COc1ccc(C(F)(F)C(=O)Nc2ccc3c(c2)N(S(N)(=O)=O)CC3)cc1", + "Cc1nn(C(F)F)c(C)c1C(=O)Nc1ccn(Cc2ccccc2)n1", + "CCc1c(C(=O)n2nc(C)cc2C)nnn1-c1ccc(OC(F)F)cc1", + "CN1C(N)=N[C@](C)(c2cc(NC(=O)c3ccc(F)cn3)ccc2F)CS1(=O)=O", + "CCCCOc1ccc(C(=O)Nc2ccc(F)cc2F)cc1", + "Cc1nc2ncnn2c(N2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)c1C", + "O=C(c1cnc2ccccc2c1)N1CCCC(O)(C(F)(F)F)CC1", + "O=C(NCC1CCCOC1)c1cnc2ccccc2c1C(F)(F)F", + "O=C(Cc1cccc2cccnc12)N1CCC(O)(C(F)(F)F)CC1", + "Cc1ccc(NC(=O)NCC(O)c2ccc(C(F)(F)F)cc2)cc1", + "CC1(C(=O)Nc2nc(-c3cccc(C(F)(F)F)c3)cs2)CCOCC1", + "CN(Cc1ccccc1C(F)(F)F)C(=O)c1cnc(C2CCCO2)s1", + "O=C(c1ccc(-c2cnco2)cc1)N1CCCC(O)(C(F)(F)F)CC1", + "Cc1cc2ccccc2n1CC(=O)N1CCC(C(=O)O)(C(F)(F)F)C1", + "FC(F)(F)c1cc(N2CCC3(CCO3)CC2)nc(-c2ccncc2)n1", + "Cc1cncc(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)n1", + "O=C(c1cn(-c2cccc(C(F)(F)F)c2)nn1)N1CCOCC12CCOC2", + "Cc1c(NC(=O)c2cc(C(F)(F)F)[nH]n2)cccc1C(=O)N1CCOCC1", + "Cc1[nH]nc(C(F)(F)F)c1Cc1sc2c(c1C(=O)O)c(=O)n(C)c(=O)n2C(C)C", + "FC(F)(F)c1cc(N2CCN(Cc3cn4ccccc4n3)CC2)ncn1", + "FC(F)(F)c1ccnc(N2CCN(c3ncnc4c3ncn4C3CC3)CC2)n1", + "Fc1cnc(OCC23CCCC2CN(c2ccc(C(F)(F)F)nn2)C3)nc1", + "Fc1ccc(CN2CCC(Nc3ccc(C(F)(F)F)nn3)CC2)cc1F", + "O=C(c1cc[nH]c(=O)c1)N1CCC(Cc2ccc(F)cc2)C1", + "O=C(Nc1noc2c1CCCC2)C1CC1c1ccc(F)cc1", + "O=C(Nc1ccccc1)N1CCOC(c2ccc(F)cc2)C1", + "COc1cnc(C(=O)N2CCC(c3ccccc3)C2)c(F)c1", + "C[C@@H](NC(=O)CNC(=O)c1cccc(F)c1)c1ccccc1", + "COc1cccc(CNc2ccc3c(c2)C(=O)NCC3)c1F", + "CC(C(=O)Nc1cnc2c(c1)COCC2)c1cccc(F)c1", + "O=C(NCc1cccnc1-c1ccc(F)cc1)C1CCCO1", + "O=C(c1ccccc1F)N1CCC(Oc2ccccn2)CC1", + "O=C(O)c1ccc(N2CCC(Oc3ccc(F)cc3)CC2)nc1", + "O=C1CC2(CCN(C(=O)Cc3coc4cc(F)ccc34)C2)CN1", + "Cc1cc(OC2CN(C(=O)COc3ccc(F)cc3)C2)ccn1", + "O=C1CC[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H](c2ccccc2)N1", + "Cc1ccc(N2CCC(NS(=O)(=O)c3cccc(F)c3)C2=O)cc1", + "CCOC(=O)C1=C(C)N=C2SCCC(=O)N2C1c1cccc(F)c1", + "Cc1cc(S(=O)(=O)Nc2ccc(N3CCCC3=O)cc2)ccc1F", + "COC(CNC(=O)Nc1ccc2c(c1)OCO2)c1cccc(F)c1", + "COc1ccc(NS(=O)(=O)c2ccccc2F)cc1N1CCCC1=O", + "COC(=O)C1CC(Oc2ccccc2F)CN1C(=O)c1cc(C)on1", + "Cc1cccnc1NC(=O)NC1CC(=O)N(c2cccc(F)c2)C1", + "O=C(CN1CCN(c2ccc(F)cc2)C1=O)NCc1ccccn1", + "Cc1ccc(OCC2CCN(c3nc4ccc(F)cc4o3)C2)nn1", + "O=C(NCCn1cc(-c2ccco2)cn1)NCc1ccc(F)cc1", + "O=c1c2nnc(SCC3CCCOC3)n2ccn1-c1ccc(F)cc1", + "Cc1ccccc1OCC(=O)N1CCN(c2ncc(F)cn2)C(=O)C1", + "O=C(CN1C(=O)CCC1=O)N1CCN(c2nc3c(F)cccc3s2)CC1", + "Cc1ccnc(N2CCN(c3ncnc4cc(F)ccc34)CC2)n1", + "N#Cc1cccc(N2CCN(c3ncnc(C4CC4)c3F)CC2)n1", + "Cn1cc(-c2cn(C(C(=O)NC3CC3)c3ccc(F)cc3)nn2)cn1", + "Cc1ccc(NC(=O)c2cn(-c3cc(N(C)C)ncn3)cn2)cc1F", + "Cn1c(N2CCN(c3ncc(F)cn3)CC2)nc2ccccc2c1=O", + "CC(C)Cc1cc(-c2nn3c(COc4ccc(F)cc4)nnc3s2)n[nH]1", + "c1ccc2c(c1)CCC[C@H]2Nc1nc2ccccc2[nH]1", + "CCC(Cc1ccccc1)c1nc(-c2cccnc2)no1", + "CCc1ccc(NC(=O)Nc2c[nH]c3ccccc23)cc1", + "CCCc1c(-c2ccccc2)[nH]n(-c2ccccn2)c1=O", + "Cn1cc(C(=O)[C@@H]2CCc3nc[nH]c3C2)c2ccccc21", + "COc1ccc(N(C)c2nc(C)nc3ccccc23)cc1", + "NC(=O)c1ccc(NC(=O)C2Cc3ccccc3CN2)cc1", + "NC(=O)c1ccc(NC(=O)N2CCc3ccccc3C2)cc1", + "CN(C)CC(=O)Nc1ccc2[nH]c(=O)c3ccccc3c2c1", + "O=C(CNC(=O)c1cccs1)NCCc1c[nH]c2ccccc12", + "COc1cc2ncnc(N3CCc4sccc4C3)c2cc1OC", + "O=C(NCCCNC(=O)c1cccs1)c1cc2ccccc2[nH]1", + "CCCCOc1cccc(C(=O)Nc2ncnc3sccc23)c1", + "CC(=O)Nc1ccc(C2=NN(C(C)=O)C(c3cccs3)C2)cc1", + "COc1ccc(NC(=O)CC(c2ccsc2)n2cccc2)cn1", + "Cc1cccc(C(=O)NC(=S)NNC(=O)Cc2ccccc2)c1", + "COc1ccc(-c2nnc(SC)n2-c2ccccc2)cc1OC", + "Cc1cc(C)cc(OCC(=O)Nc2c(C)ccc3nsnc23)c1", + "COC(=O)CSc1cc(C)nc2c(-c3ccccc3)c(C)nn12", + "COc1ccccc1C(=O)NCCn1ccc(-c2cccs2)n1", + "N#Cc1cccc(N2CCC(S(=O)(=O)c3ccccc3)CC2)n1", + "CC(C)c1nnc(NC(=O)COc2ccc3ccccc3c2)s1", + "CC(=O)Nc1cccc(NC(=S)NC(=O)Cc2ccccc2)c1", + "C/C(=N\\NC(=O)c1cccs1)c1cccc(NC(=O)C2CC2)c1", + "CC1=C(C(=O)Nc2ccccc2)C(c2ccc(C)o2)NC(=S)N1", + "COc1cc2c(cc1OC)CN(c1nc3cnccc3s1)CC2", + "COc1ccccc1C(=O)NCc1cc(-c2cccs2)nn1C", + "CC1(C)Cc2c(sc3nc(-c4ccccc4)n(N)c(=O)c23)CO1", + "Cc1nn(-c2ccccc2)c2sc(C(=O)N3CCOCC3)cc12", + "O=C(CSc1ccccn1)NCc1ccc2c(c1)CCC(=O)N2", + "CC(C)(C)c1ccc(C(=O)Nc2nnc(-c3ccco3)s2)cc1", + "COc1ccc(-c2n[nH]c(=S)n2Cc2ccccc2)cc1OC", + "O=c1c2sccc2n(CC2CCC2)c(=O)n1Cc1ccccn1", + "Cc1cccc(NC2CCN(c3cccc([N+](=O)[O-])c3)C2=O)c1", + "CC(=O)N1CCC(C)(c2nc(-c3cc4ccccc4o3)no2)C1", + "Cc1ccc(C)c(Oc2ccc(CN3C(=O)CNC3=O)cn2)c1", + "Cn1c(C(=O)Nc2ccc(C(=O)NC3CC3)cc2)cccc1=O", + "Cc1ccc2nc(C)cc(C(=O)NC3CCC(=O)NC3=O)c2c1", + "O=C(NCC(C(=O)O)c1ccccc1)c1ccnc(C2CC2)n1", + "Cc1cc(C(=O)N2Cc3ccccc3C[C@H]2C(N)=O)cc(=O)[nH]1", + "CCn1nc(C(=O)NC(C)c2ccco2)c2ccccc2c1=O", + "O=C(Cc1[nH]nc2ccccc12)N1CCOCC1c1ccco1", + "CC(C)Oc1ncccc1C(=O)Nc1ccc2c(c1)CC(=O)N2", + "COc1cc2c(cc1OC)C(c1ccc(N)cc1)=NNC(=O)C2", + "COC(=O)c1cc(-c2c(C)noc2C)cc2[nH]c(C3CC3)nc12", + "COc1cc(Nc2ncnc3ccccc23)cc(OC)c1OC", + "O=C(Nc1cnn(C2CCOCC2)c1)c1cc2ccccc2o1", + "O=C(c1ccc2c(c1)OCO2)N1CCC(Nc2cccnc2)C1", + "COc1ccc(C2CC(=O)c3cnc(NC(C)=O)nc3C2)cc1", + "O=C(CCc1nc(=O)c2ccccc2[nH]1)NCCc1ccco1", + "Cc1cc(C(=O)Nc2ccc3c(c2)OCCO3)nc(C2CC2)n1", + "COc1ccc(CCn2cc(-c3nc(C)no3)ccc2=O)cc1", + "O=C(Nc1ccc2c(c1)OCCO2)c1ncnc2c1CCCC2", + "Cc1noc(C)c1CC(=O)NCc1cc(-c2ccccc2)on1", + "Cc1oncc1CN1CC2C(=O)N(c3ccccc3)C(=O)C2C1", + "CS(=O)(=O)CC(=O)NCc1ccc(-n2cnc3ccccc32)cc1", + "CCCS(=O)(=O)c1ccccc1C(=O)Nc1nc2ccccc2[nH]1", + "CCc1nnc(-c2cccc(S(=O)(=O)NCc3ccccc3)c2)o1", + "CS(=O)(=O)CCC(=O)Nc1ccc(-n2cnc3ccccc32)cc1", + "Cc1ccc(CCc2nc(-c3cc4c([nH]c3=O)CCOC4)no2)s1", + "CCc1nnc([C@H]2C[C@@H](O)CN2C(=O)c2csc3ccccc23)o1", + "COc1ccc2c(-c3ccc(CNS(N)(=O)=O)cc3)ccnc2c1", + "Cc1ccc2nc3sc(C(=O)NCC4CCCO4)cc3c(=O)n2c1", + "N#Cc1cccc(Cn2cc(S(=O)(=O)N3CCCC3)ccc2=O)c1", + "CC(=O)Nc1ccc(S(=O)(=O)n2cnc3cc(C)c(C)cc32)cc1", + "Cc1ccc(S(=O)(=O)N(C)Cc2nc(-c3ccccc3)no2)cc1", + "Cc1sc(NC(=O)C2CC2)nc1-c1ccc2c(c1)N(C)C(=O)CO2", + "CCOC(=O)c1sc(C)c2c(=O)n(CCc3ccccc3)nnc12", + "Cc1c(C(=O)N(C)C)sc2[nH]c(=O)n(Cc3ccccc3)c(=O)c12", + "Cc1ccc(C(=O)NNC(=S)NC(=O)COc2ccccc2)cc1", + "CCOC(=O)c1sc2ncnc(Nc3ccccc3OC)c2c1C", + "CCOC(=O)c1c(NC(=O)c2c(C)cnn2C)sc2ccccc12", + "CN(C)CCN(C(=O)c1cccs1)c1nc2cc3c(cc2s1)OCO3", + "O=C(Cn1cnc2c(oc3ccccc32)c1=O)NC1CCOCC1", + "Cn1c(=O)[nH]c2ccc(C(=O)N3CCOC(c4ccco4)C3)cc21", + "NC(=O)COc1ccc(NC(=O)c2cc(C3CC3)[nH]c(=O)c2)cc1", + "O=C(Cc1coc2ccccc12)NC1(c2ncon2)CCOCC1", + "CCOC(=O)c1oc2ccccc2c1NC(=O)c1cc(C)n(C)n1", + "O=C(NCCOCCn1cccn1)c1cc(=O)c2ccccc2o1", + "Cc1ccc(NC(=O)N/N=C/c2ccc(OCC(=O)O)cc2)cc1", + "O=C(c1cccc2c1OCCO2)N1CCC(Oc2cnccn2)C1", + "O=C(CCCn1nc(-c2ccco2)ccc1=O)NCc1ccco1", + "CCOC(=O)c1c[nH]c2c(cnn2Cc2ccc(OC)cc2)c1=O", + "O=C(c1ccc2c(c1)OCO2)N1CCCC(Oc2ccncn2)C1", + "O=C(NCCn1nc(C2CC2)ccc1=O)c1ccc2c(c1)OCO2", + "COc1ccc(CCn2c(=O)[nH]c3cccnc3c2=O)cc1OC", + "O=C1CC(c2nc(C3CC3)no2)CN1c1ccc2c(c1)OCCO2", + "O=C(C1COc2ccccc2O1)N1CCC(Oc2cccnn2)C1", + "O=C(NCc1ccc2c(c1)OCO2)N1CC(Oc2cccnc2)C1", + "COc1cc(NC(=O)c2n[nH]c3ccccc23)cc(OC)c1OC", + "O=C1CCCN1c1ccc(S(=O)(=O)Nc2cnc3c(c2)CCO3)cc1", + "COc1cc(NC(=O)CSc2nnc(-c3ccoc3C)o2)cc(OC)c1", + "CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CSc3ccncc3)[C@H]2SC1", + "Cc1sc(-c2ccn[nH]2)cc1NC(=O)CCc1ccccc1", + "CCc1cc(C(=O)N/N=C/c2c(C)[nH]c3ccccc23)cs1", + "O=C(CSCc1nc2ccccc2[nH]1)NCc1ccccc1", + "Cc1sc2ncnc(N3CCOCC3)c2c1-c1ccccc1", + "Cn1nccc1-c1ccc(CCNC(=O)c2ccsc2)cc1", + "Oc1ccc2nc(N3CCN(c4ccccc4)CC3)sc2c1", + "CC(=O)N(Cc1cccnc1)c1nc2cc(C)c(C)cc2s1", + "CC(C)(C)c1cc(C(=O)Nc2nc3ccccc3s2)ccn1", + "O=C(CC(c1ccsc1)n1cccc1)NCc1ccccn1", + "Cc1ccc(NC(=O)CSCc2nc3ccccc3[nH]2)cc1", + "CCOc1ccc(-c2csc(Nc3cc(C)ccn3)n2)cc1", + "Nn1c(Cc2ccccc2)nc2sc3c(c2c1=O)CCCC3", + "COc1cccc(C2=NN(C(N)=S)C(c3ccccc3)C2)c1", + "CCC1CCc2c(sc(NC(=O)c3ccncc3)c2C#N)C1", + "CCc1ccc(C(=O)Nc2cc(-c3ccn[nH]3)sc2C)cc1", + "OCCn1c(SCc2ccccc2)nnc1-c1ccccc1", + "Cc1nc(-c2ccccc2)c(C(=O)NCCn2cccc2)s1", + "CSc1ccccc1NC(=O)Nc1cn(C)c2ccccc12", + "Cc1sc(NC(=O)CN2CCc3ccccc32)c(C#N)c1C", + "CCC(C)c1ccccc1NC(=O)c1ccc2nsnc2c1", + "O=c1c2c3c(sc2nnn1CCc1ccccc1)CCCC3", + "O=C(NCC1CCN1Cc1nccs1)c1csc2ccccc12", + "CSc1ccccc1NC(=O)CN(C)c1nc2ccccc2s1", + "CCNC(=S)Nc1ccc(OCc2nc3ccccc3s2)cc1", + "CC1=C(C(=O)Nc2ccccc2C)C(c2cccs2)NC(=S)N1", + "Cc1nc(C)c(C(=O)Nc2nc(-c3ccc(C)c(C)c3)cs2)s1", + "CC(C)(C)c1ccc(-c2nnc(NC(=O)c3cccs3)s2)cc1", + "Cc1ccc(-c2nc(NC(=O)c3sc(C)nc3C)sc2C)cc1", + "Cc1ccccc1NC(=O)CSc1ncnc2sc(C)c(C)c12", + "Cc1nc(C)c(-c2ccc(SCc3ccccc3C)nn2)s1", + "Nc1nc(SCCc2ccccc2)nc2sc3c(c12)CCC3", + "O=C(c1cc(=O)n2[nH]cnc2n1)N1CCC(Cc2ccccc2)C1", + "COC(C(=O)Nc1cccc(-c2nnnn2C)c1)c1ccccc1", + "Cc1cn[nH]c1NC(=O)Nc1ccc(Cn2ccccc2=O)cc1", + "COc1cccc(C(=O)NCCn2ccnc2-c2cnccn2)c1", + "O=C(Cn1cnc2nc3n(c2c1=O)CCC3)NCc1ccccc1", + "CCc1ccccc1NC(=O)COc1ccc(-n2cccn2)nn1", + "O=C(NCCn1ccc(-c2ccccn2)n1)c1cc(C2CC2)on1", + "O=C1NC(Cc2c[nH]c3ccccc23)C(=O)NC1Cc1cnc[nH]1", + "O=C(NCCc1ccc(O)cc1)C(c1ccccc1)n1cnnn1", + "Cc1noc(C)c1CN1CC(O)=C(c2nc3ccccc3[nH]2)C1=N", + "Cn1nc(-c2ccccc2)cc1C(=O)NCCn1ncccc1=O", + "CCOc1cc(C2N=C(N)Nc3nc4ccccc4n32)ccc1O", + "Cn1cc(-c2ncccc2CNC(=O)OCc2ccccn2)cn1", + "N#Cc1nc(COc2ccccc2)oc1NCCCn1ccnc1", + "CCc1ccccc1-n1c(C)cn2c3c(=O)[nH]c(=O)n(C)c3nc12", + "O=C(Cn1cnc2ccccc21)N1CCC(Oc2cnccn2)C1", + "COc1ccccc1CCNC(=O)c1ccc(-n2cccn2)nn1", + "Cc1cccc(NC(=O)COc2cc(-n3cccn3)nc(C)n2)c1", + "COc1cccc(/C=N/NC(=O)C(C)n2nnc3ccccc32)c1", + "COc1ccc(NC(=O)c2ccc3nnc(C4CC4)n3n2)c(C)c1", + "CCOC(=O)c1cnn(-c2cc(Nc3ccccc3)ncn2)c1C", + "COc1cccc(C(=O)Nc2ccc(C)c(-n3cnnn3)c2)c1OC", + "CCOc1nccn2c(CNC(=O)c3ccc(C(C)=O)cc3)nnc12", + "COCc1cc(C)nc(OCC(=O)N/N=C/c2ccncc2)c1C#N", + "COc1cccc(-n2c(C)c(C)n3c4c(=O)[nH]c(=O)n(C)c4nc23)c1", + "CCOc1ncccc1C(=O)N1CCC(Oc2nccnc2C#N)C1", + "COc1cn(CC(=O)Nc2cccc(-c3ncn[nH]3)c2)c(C)cc1=O", + "Cc1nccc(OC2CCN(C(=O)c3cc(-c4ccco4)[nH]n3)C2)n1", + "Cc1ccc(NC(=O)NNC(=O)c2ccc(Cn3cccn3)o2)cc1", + "Cn1cccc1-c1noc(CNC(=O)CNC(=O)c2ccccc2)n1", + "Cc1ncn(CC(=O)NCc2nccnc2-c2ccco2)c(=O)c1C", + "Cc1cc(S(N)(=O)=O)cc(NC(=O)c2cccc(-n3ccnn3)c2)c1C", + "O=[N+]([O-])c1ccc(CSc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1", + "Cc1ncc(NC(=O)N(Cc2nc3ccccc3s2)C2CC2)cn1", + "CCn1c(SCC(=O)Nc2ccccc2)nnc1-c1cccnc1", + "Cc1cccc(NC(=O)CCSc2nnnn2-c2ccccc2)c1", + "Cc1ccc(C)c(NC(=O)CSc2ncnc3nc(C)ncc23)c1", + "c1ccc2c(-c3nn4c(C5CCCCC5)nnc4s3)c[nH]c2c1", + "CC(Cc1csc2ccccc12)Nc1ncnc2c1ncn2C", + "Cc1ccc(N2CCn3c(SCc4ccccn4)nnc32)cc1", + "CCOC(=O)Cc1nnc2c(N(CC)c3ccccc3)nc3nonc3n12", + "CO[C@@]1(NC(=O)C2SC(=C(C(N)=O)C(=O)O)S2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21", + "c1cnn(-c2cc(N3CCN(c4nccn5nccc45)CC3)ncn2)c1", + "c1cnn(-c2cc(N3CCN(c4ncnc5[nH]ccc45)CC3)ncn2)c1", + "Cc1cccc(C(=O)NC2COc3ccccc3C2)c1", + "O=C(NCc1ccccc1)C1OCCc2ccccc21", + "O=C(NCc1ccccc1)C1CCOc2ccccc21", + "Oc1cc2c(cc1O)[C@H]1c3ccccc3CN[C@@H]1CC2", + "CCc1cccc2c1N(C)Cc1cc3c(cc1-2)OCO3", + "O=C(NC1(c2ccccc2)CC1)c1occ2c1CCOC2", + "CC1Oc2ccccc2OC1C(=O)NCc1ccccc1", + "O=C(/C=C/c1ccc(O)cc1)NCCc1ccc(O)cc1", + "COC(=O)C(Cc1ccccc1)NC(=O)c1ccccc1", + "COc1ccccc1OCC#CCNC(=O)Cc1cccs1", + "CCOc1ccc(OCCSc2nc3ccccc3o2)cc1", + "O=C(NCC1(c2ccsc2)CC1)c1cccc2c1OCCO2", + "CC(=O)Nc1ccc(Sc2ccccc2COC(C)=O)cc1", + "Cc1cc(C(=O)NCC(c2ccsc2)c2ccco2)c(C)o1", + "Cc1ccc(S(=O)(=O)CC(=O)N2CCc3ccccc32)cc1", + "CC(O)(CNC(=O)c1cc2ccccc2o1)Cc1ccsc1", + "O=C(c1ccc2c(c1)OCO2)N1CCC(c2cccs2)CC1", + "COc1cccc2cc(C(=O)NC(C)Cc3cccs3)oc12", + "O=S(=O)(c1ccoc1)N1CCCC2(C=Cc3ccccc3O2)C1", + "O=C(CC1OCCc2ccccc21)NS(=O)(=O)c1ccccc1", + "Cc1ccc2c(c1)N(C(=O)COC(=O)c1ccc(C)s1)CCO2", + "CCOC(=O)c1c(NC(C)=O)sc(C(C)=O)c1-c1ccccc1", + "CC(=O)Nc1ccc(C(=O)CS(=O)(=O)c2ccc(C)cc2)cc1", + "CCC(=O)Nc1cc(C(=O)OCC(=O)c2cccs2)ccc1C", + "COc1cccc2c1OCC(NC(=O)c1cc(C)c(C(=O)O)o1)C2", + "CCCCOC(=O)c1ccc(Oc2ccc3c(c2)COB3O)nc1", + "O=C(c1nn2c(c1Br)NC(c1cccs1)CC2C(F)(F)F)N1CCCCC1", + "CC(C)n1c(NCc2ccc(Br)cc2)nc2ccccc21", + "CCCn1c(CNc2ccc(Br)cc2)nc2ccccc21", + "NC(CNC(=O)c1cccnc1Oc1ccc(Br)cc1)C1CC1", + "COc1cc(Br)cc(CNCc2nc3ccccc3[nH]2)c1OC", + "Cc1ccc(OCC2CCN(C(=O)c3cccc(Br)c3)C2)nn1", + "O=C(CSc1nccn(-c2ccc(Br)cc2)c1=O)NC1CCCC1", + "COc1ccc(Br)c(C(=O)N2CCCC(Oc3ccncn3)C2)c1", + "COc1cc2c(cc1NS(=O)(=O)c1ccc(Br)cc1C)n(C)c(=O)n2C", + "Cc1cc2[nH]c(C(=O)Nc3ccccc3Br)c(CN(C)C)c2s1", + "CC(C)c1sc(Br)nc1C(=O)NCCc1c[nH]c2ccccc12", + "O[C@H]1CC(Cn2ccnc2)C[C@@H]1Nc1nccc2c(Br)cncc12", + "Cc1nc(-c2cn3c(n2)-c2ccc(Br)cc2OCC3)n(C(C)C)n1", + "CN(C(=O)c1cncc(Br)c1)C1CN(c2cc3c(nn2)CCC3)C1", + "CN1CCc2cc(Br)c(O)cc2C(c2ccccc2)C1", + "CCc1ccc(NCCC(=O)c2ccc(Br)cc2)cc1", + "O=C(NCCCCc1ccccc1)c1cccc(Br)c1", + "Cc1cc(C)cc(C(=O)Nc2c(C)cc(Br)cc2C)c1", + "CN(CCOC(=O)c1cccc(Br)c1)Cc1ccccc1", + "O=C(c1ccc(Br)o1)N1CCC(Cc2ccccc2)CC1", + "Cc1ccc(OCC(=O)N[C@H](C)c2ccccc2)c(Br)c1", + "O=C(c1ccc(Br)o1)N(Cc1ccccc1)CC1CCC1", + "CN(CC1(O)CCCC1)C(=O)c1csc(-c2ccc(Cl)cc2Cl)n1", + "Cc1ccc(S(=O)(=O)NNC(=O)CCCOc2ccc(Cl)cc2Cl)cc1", + "CC(=O)Nc1cnn(C2CCN(C(=O)COc3ccc(Cl)cc3Cl)C2)c1", + "CC1(N)CCN(c2cnc3c(-c4cccc(Cl)c4Cl)[nH]nc3n2)CC1", + "O=C(NCC1CCN(CC(F)(F)F)C1)c1cc(-c2ccccc2Cl)n[nH]1", + "CN1CCN(c2ncc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cn2)CC1", + "Cc1onc(-c2c(F)cccc2Cl)c1C(=O)NC1CCCC1C", + "O=C(c1c(F)cccc1Cl)N1CCN(CC(O)c2ccco2)CC1", + "O=S(=O)(Cc1cccc(Cl)c1)N1CCC(COc2ccc(F)cn2)C1", + "Cc1cc(CNC(=O)c2ccc(F)cc2Cl)nc(N2CCCC2)n1", + "COc1ccc(NC(=O)N2CCN(c3ccncc3Cl)CC2)cc1F", + "Cc1ncnc(N2CCN(C(=O)COc3cccc(Cl)c3)CC2)c1F", + "Clc1cccc(-c2ccc(CNCCCn3ccnc3)o2)c1", + "CN(C(=O)Cc1ccccc1Cl)C1CN(c2ccccn2)C1", + "C/C(=N\\NC(=O)C(C)Nc1cccc(Cl)c1)c1ccccc1", + "C[S+]([O-])c1cccc(C(=O)N2CCN(c3ccc(Cl)cn3)CC2)c1", + "Cc1c(Cl)cccc1NC(=O)CSc1nc(=O)[nH]c2c1CCCC2", + "O=C(COc1cccc(Cl)c1)NCCn1nc2c(cc1=O)CCC2", + "O=C1NC2=C(C(=O)N(CC3CCCO3)C2)C(c2ccccc2Cl)N1", + "O=C(NCCc1ccncc1)c1cnc(OC2CCOC2)c(Cl)c1", + "Cc1ccccc1OCC(=O)N1CCC(Oc2ncc(Cl)cn2)C1", + "CCOc1ccc(C(=O)NCCNC(=O)c2ccccn2)cc1Cl", + "Cc1cccc(OCC(=O)NNC(=O)Nc2cccc(Cl)c2)c1C", + "Cc1ccc(=O)n(CC2CN(C(=O)COc3cccc(Cl)c3)C2)n1", + "CC(C)N(Cc1ccccn1)S(=O)(=O)c1cc2c(cc1Cl)NC(=O)CO2", + "O=[N+]([O-])c1cc(Cl)ccc1S(=O)(=O)N1CCN(Cc2ccccc2)CC1", + "Clc1ccc(Cn2ncc3c(N4CCCCC4)ncnc32)cc1", + "Cc1cc(Cl)ccc1-n1ncc2c(N3CCCCC3)ncnc21", + "Cc1ccc(Cl)cc1N1CCN(c2nccn3nccc23)CC1", + "CCc1cc(N2CCC(Oc3ccc(Cl)cc3)C2)n2ncnc2n1", + "Clc1cnccc1OCC1CCN(c2nccn3nccc23)CC1", + "CCn1nnnc1NCc1cc(Cl)ccc1OCc1ccccc1", + "CN(c1ncc(Cl)cn1)C1CCN(c2nc3ccccc3o2)CC1", + "Cn1cnc(CNC(=O)CC(c2ccc(Cl)cc2)n2cccc2)n1", + "Nc1ncnc2c1c(COc1cccc(Cl)c1)nn2C1CCOCC1", + "O=C(Nc1cn[nH]c1-c1ccccn1)c1nn(C2CCNCC2)cc1Cl", + "CN1CCc2cc(Cl)c(O)cc2[C@@H](c2ccccc2)C1", + "O=C(Cc1ccccc1Cl)N1CCSC(c2ccco2)CC1", + "O=C(COc1ccc(Cl)cc1)N1CCC(c2ccsc2)CC1", + "CCOc1ccc(CNCc2ccc(C(=O)O)cc2)cc1Cl", + "O=C(Cc1ccccc1Cl)NC1(c2cccs2)CCCC1", + "O=C(CCc1cccc(Cl)c1)N1CCC(c2ccsc2)C1", + "Cc1ccc(SCCC(=O)NCc2ccccc2Cl)cc1", + "O=C(CCc1cccc(Cl)c1)N(Cc1ccsc1)C1CC1", + "CC(Sc1ccc(Cl)cc1)C(=O)NC(C)c1ccccc1", + "CCCCNNC(=O)c1ccc(-c2cccc(F)c2F)cc1", + "COC(CNC(=O)NCc1ccc(F)cc1)c1cccc(F)c1", + "O=S(=O)(Cc1ccc(C(F)F)cc1)NCC1(c2ccccn2)CC1", + "N#Cc1cc(F)c(N2CCC([C@@H]3CC[C@H](C(=O)O)O3)CC2)c(F)c1", + "CC(c1cc(F)ccc1F)N(C)C(=O)c1cnc(C2(C)OCCO2)s1", + "CN(C)C(=O)Cc1ccc(NS(=O)(=O)Cc2cc(F)cc(F)c2)cc1", + "O=C(C1NCc2[nH]ncc21)N1CCC(c2cccc(F)c2F)CC1", + "O=C(c1cc(F)cc(F)c1)N1CCC(c2nncn2C2CC2)CC1", + "O=C(Nc1cnc(N2CCCCCC2)nc1)c1cc(F)ccc1F", + "Cc1cc(NC2CCN(C(=O)c3c(F)cccc3F)CC2)ncn1", + "Cc1ccc(N2CCCC(C(=O)Nc3ccc(F)cc3F)C2)nn1", + "O=C(NO)c1cnc(NC2(c3ccccc3)CCC(F)(F)CC2)nc1", + "O=C(Nc1cc(F)ccc1F)N1CCCC(c2nc(C3CC3)no2)C1", + "CC(=O)Nc1cnn(C2CCN(C(=O)Cc3ccc(F)cc3F)C2)c1", + "Cc1cc(OCC(=O)Nc2ccc(F)cc2F)nc(N2CCCC2)n1", + "Cc1noc(C2CCCN(C(=O)CNC(=O)c3ccc(F)c(F)c3)C2)n1", + "CO[C@H]1C[C@@H](C(N)=O)N(CC(=O)Nc2nc(-c3ccc(F)c(F)c3)cs2)C1", + "FC(F)(F)c1cccc(N2CCN(Cc3ccncc3)CC2)c1", + "CC1CN(C(=O)c2ccnc3ccccc23)CCN1CC(F)(F)F", + "Cc1cc(C(F)(F)F)nc(CCNC(=O)CCc2ccccc2)n1", + "Cc1ccccc1C(=O)NCCn1nc(C(F)(F)F)cc1C1CC1", + "CC(NC(=O)Cn1nc(C(F)(F)F)cc1C1CC1)c1ccccc1", + "O=C(CCc1ccc(C(F)(F)F)cc1)N1CC(Cn2ccnc2)C1", + "Cc1nccn1CC1CN(C(=O)Cc2cccc(C(F)(F)F)c2)C1", + "COCC1(C(=O)Nc2ccn(-c3cccc(C(F)(F)F)c3)n2)CCC1", + "COc1cccc2c1CN(C(=O)C(C)n1ccc(C(F)(F)F)n1)CC2", + "CC(Oc1ccccc1)C(=O)N1CCCC(c2nnc(C(F)(F)F)o2)C1", + "Cc1cc(C)nc(OC2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)C2)n1", + "Cc1ccnc(N2CC3CN(c4ccc(C(F)(F)F)nc4)CC3C2)n1", + "O=C(NCCN1CCN(C(=O)C(F)(F)F)CC1)c1nc(=O)c2ccccc2[nH]1", + "O=C(NCCC(CCO)c1ccsc1)c1cccc(C(F)(F)F)c1", + "O=C(NCC(F)(F)F)C1CCN(Cc2noc(-c3ccc(F)cc3)n2)CC1", + "Cc1ccc(C(=O)N2CCC(F)(c3cccnc3)CC2)cn1", + "COc1cc(C(=O)N2CCCC2Cc2ccc(F)cc2)ncn1", + "Cc1ccc(F)cc1C1(c2noc(CNC(=O)C3CC3)n2)CC1", + "COc1nccc(C(=O)N2CCCC2Cc2cccc(F)c2)n1", + "CCN(CC(=O)Nc1ccc(F)c(C(N)=O)c1)c1ccccc1", + "NC(=O)C1(NC(=O)c2cnc3ccc(F)cc3c2)CCCCC1", + "CC(Oc1ccccc1F)C(=O)NC1CN(c2ccccn2)C1", + "CC(C(=O)NCc1ccccc1F)n1nc(C2CC2)ccc1=O", + "COc1ccccc1NC(C)C(=O)N/N=C/c1ccc(F)cc1", + "O=C(Cc1ccc(F)cc1)N1CCCC(Oc2cnccn2)C1", + "Cc1ccc(F)cc1NC(=O)C(C)n1nc2c(cc1=O)CCC2", + "CSc1ncccc1C(=O)N1CCC(COc2ccc(F)cn2)C1", + "CCCn1cnc2cc(CNS(=O)(=O)c3ccc(F)cc3)ccc21", + "Cc1nn(CCNS(=O)(=O)c2ccccc2F)c(C)c1-c1cccs1", + "O=C(c1ccc(F)c2occc12)N1CCCC(N2CCNC2=O)C1", + "Cc1oc(-c2ccccc2F)nc1C(=O)NC1C(=O)NCCC1C", + "O=C(c1cc(F)cc2ccoc12)N1CCC(N2CCNC2=O)CC1", + "Cc1cc(NC(=O)C2CCN(C(=O)c3ccccc3F)CC2)no1", + "O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O", + "Cc1ccc(OC2CCN(C(=O)COc3ccccc3F)C2)nn1", + "CC(=O)N1CCN(C(=O)Cc2cc(-c3ccc(F)cc3)on2)CC1", + "C[C@H]1OCCN(C(=O)c2csc(Cc3ccccc3F)n2)[C@@H]1C(N)=O", + "CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2SCC4)CC1", + "CN(C(=O)CSc1ccc(F)cc1)C1CN(c2ccccn2)C1", + "Fc1ccc(N2CN(CCc3ccccc3)CNC2=S)cc1", + "CCc1cc(NC(C)c2nnnn2-c2ccccc2)ccc1F", + "Cc1[nH]ncc1C1CCN(c2ncnc3c(F)cccc23)CC1", + "O=C(c1cc2cc(F)ccc2[nH]1)N1CCCC(Cn2ccnn2)C1", + "Cc1cc(N2CC3CN(C(=O)c4ccncc4F)CC3C2)ncn1", + "Cn1cc(C(=O)NC2CCN(c3nc4c(F)cccc4o3)CC2)cn1", + "COc1ccc(Cn2ccc(NC(=O)c3cnn(CCF)c3)n2)cc1", + "Cc1nc(C)c(F)c(N2CCN(c3nc4ccccc4s3)CC2)n1", + "CCc1nnc(C2CCN(c3ncnc4ccc(F)cc34)CC2)s1", + "CC1(NC(=O)c2ccc(-c3ccc(F)cc3)o2)CCOCC1", + "O=C(c1ccccc1F)N(Cc1ccco1)C1CCOCC1", + "O=C(CCc1ccccc1F)NCC1(c2ccsc2)CC1", + "O=C(Cc1ccc(F)cc1)NC1(c2cccs2)CCCC1", + "O=C(Cc1ccc(F)cc1)N1CCC(c2ccsc2)CC1", + "CC(C)(C)c1ccc(-c2nc3ccccc3[nH]2)cc1", + "O=C(NCc1ccccc1)NC1Cc2ccccc2C1", + "C[C@]1(c2ccccc2)C[C@H]1C(=O)NCc1cncc(O)c1", + "COc1ccc(NC(=O)C(c2ccccc2)C2CC2)cn1", + "O=C(N[C@@H]1[C@H]2Cc3ccccc3[C@H]21)C1CC(C2CC2)=NO1", + "O=C(Nc1ccccc1)N1CCOCC1c1ccccc1", + "Cc1cccc(-c2cncc(C(=O)NC3CCOC3)c2)c1", + "O=C(NCc1ccccc1)N1CCOc2ccccc2C1", + "CC(=O)Nc1ccc(Cc2ccc(NC(C)=O)cc2)cc1", + "CC(C)c1ccc(/C=N\\NC(=O)c2ccc(O)cc2)cc1", + "CC(C)c1csc(-c2csc(S(=O)(=O)NCc3ccccc3)c2)n1", + "CCc1ccccc1NS(=O)(=O)c1cc(-c2nc(C)cs2)sc1C", + "Cc1cc(C)cc(NS(=O)(=O)c2cc(-c3nc(C)cs3)sc2C)c1", + "CC(=O)Nc1ccc(NC(=O)COCc2ccccc2)cc1", + "O=C(O)c1cccc2c1OCCN(CCc1cccnc1)C2", + "CCCCN(C(=O)c1cccc(C(=O)O)n1)c1ccccc1", + "Cc1cc(COCC(=O)N2C3CCC2c2ccccc23)no1", + "COCC(NC(=O)c1cc2cccc(C)c2[nH]1)c1ccco1", + "CC1(C)CC(NC(=O)c2cc[nH]c(=O)c2)c2ccccc2O1", + "O=C(O)C1CCCCC1C(=O)Nc1cnc2ccccc2c1", + "COc1ccc(CCNc2nc3c(S(C)(=O)=O)cccc3s2)cc1", + "c1ccc2c(c1)OCC(Cc1noc([C@@H]3C[C@H]4CC[C@@H]3O4)n1)O2", + "Cn1c(C(=O)N2CCCC(C(=O)O)C2)cc(=O)c2ccccc21", + "Cc1ccc(C(=O)N2CCC(c3ocnc3C(=O)O)CC2)cc1", + "O=C(Nc1ccc2c(c1)COC2)c1coc(C2CCOCC2)n1", + "CC(C)(NC(=O)c1cccc(OCc2cccnc2)c1)C(=O)O", + "O=C(NO)c1ccc(CC(=O)N(CCO)c2ccccc2)cc1", + "CCc1c(C(=O)OC)ncc2[nH]c3cc(OC)c(OC)cc3c12", + "COc1c[nH]c(C(=O)N2CCOC(c3ccccc3)C2)cc1=O", + "O=C(NCc1cc(-c2ccc3c(c2)OCCO3)on1)C1CCC1", + "COC(=O)/C(=C/c1cnc(C)n1Cc1ccccc1)CC(=O)O", + "CCOc1ncccc1CN(C)C(=O)c1ccc2c(c1)OCO2", + "O=C(c1cc(-c2ccccc2)on1)N1CCC2(CC1)OCCO2", + "COc1ccc(NC(=O)c2ccco2)cc1N1CCCCC1=O", + "CCOc1ccccc1C(=O)NN1C(=O)C2CC=CCC2C1=O", + "O=C(O)c1cncc(S(=O)(=O)N2CCC(Cc3ccccc3)C2)c1", + "CCS(=O)(=O)c1c[nH]c(=O)c(C(=O)N2CCCc3ccccc32)c1", + "O=C(O)Cc1cccc(C(=O)Nc2ncc(CC3CCCO3)s2)c1", + "Cc1cc(OC2CN(S(=O)(=O)c3ccc4c(c3)CCO4)C2)ccn1", + "CC(C(=O)N1CCOCC1)N1c2cccc3cccc(c23)S1(=O)=O", + "CC(=O)Nc1cccc(NC(=O)CS(=O)(=O)Cc2ccccc2)c1", + "COC(=O)C1C/C(=N\\NS(=O)(=O)c2ccc(C)cc2)c2sccc2C1", + "COC(=O)C1=C(C)N2C(=O)CSC2=NC1c1cc(OC)ccc1OC", + "CC(=O)Nc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1", + "CSc1nc(=O)c2c([nH]1)-c1ccccc1CC21CCCC1", + "S=C1SCN(Cc2ccccc2)CN1Cc1ccccc1", + "c1ccc2c(c1)N=C(N1CCNCC1)c1ccccc1N2", + "O=C(NC1CC(Cn2cccn2)C1)c1cc2ccccn2c1", + "CC(CNC(=O)Nc1ccc2[nH]ncc2c1)c1ccccc1", + "Cc1cccc(N(C)C(=O)c2cc(C)nc3n[nH]c(C)c23)c1", + "CC(c1cnccn1)c1nc(C(C)(C)c2ccccc2)no1", + "Cc1cnn(C)c1-c1nc(C2(c3ccccc3)CCC2)no1", + "O=C(Cn1ccc2ccccc21)NC1CCn2ccnc2C1", + "Cc1[nH]cnc1CN1CCc2c(c3ccccc3n2C)C1=O", + "CCOc1ccc(C(=O)Nc2nc3cccnc3n2CC)cc1", + "OC(c1ccccc1)c1cnn(Cc2nc(CC3CC3)no2)c1", + "O=C(c1ccnc(-c2ccccn2)n1)N1CC[C@H]2CC[C@H](O)[C@H]21", + "O=C(Nc1cnn(CC2CCCO2)c1)c1ccc2[nH]ccc2c1", + "COc1cc(C)cc(CNC(=O)c2cnn3ccc(C)nc23)c1", + "Cn1ccc2c(C(=O)N3CCC(c4ncon4)CC3)cccc21", + "CCn1nc(C2CC2)cc1C(=O)N1CC(=O)Nc2ccccc21", + "CCOC(C(=O)Nc1cnc2n[nH]c(C)c2c1)c1ccccc1", + "CCc1nn(CCO)c(CC)c1Oc1cc(C#N)cc(C#N)c1", + "CCCc1c(C(=O)OCC)cnc2nc(-c3ccccc3)nn12", + "Cc1nn(C)c(C)c1C(=O)NCc1ccc(-c2ccoc2)nc1", + "Cc1cc2cc(CNC(=O)c3cnn4c3OCCC4)ccc2[nH]1", + "CCOc1ccc(C2C3=C(CCCC3=O)Nc3ncnn32)cc1", + "CCCC(=O)Nc1ccc(C(=O)NN=Cc2cccnc2)cc1", + "CCc1cc(C(=O)Nc2cc(C)ccc2OC)nc2ccnn12", + "COc1ccc(-c2[nH]ncc2C(=O)NCCn2cccc2)cc1", + "Cc1onc(-c2ccccc2)c1C(=O)NCCCn1ccnc1", + "Cc1ccc(=O)n(CC(=O)NCCc2c[nH]c3ccccc23)n1", + "Cn1cc(CC(=O)NCCn2ncccc2=O)c2ccccc21", + "CCc1ccccc1NC(=O)c1cccn1Cc1noc(C)n1", + "COC(=O)C(C#N)c1nc2ccccc2nc1N1CCCCC1", + "COc1ccccc1C(CNc1ncnc2cnccc12)OC", + "Cn1cccc1CNC(=O)CCc1nc(=O)c2ccccc2[nH]1", + "CCOc1ncccc1CN(C)C(=O)c1ccc2nc[nH]c2c1", + "Cc1cc(C(=O)NCc2cc(-c3ccncc3)nn2C)c(C)o1", + "CCOc1ccc(CC(=O)Nc2cccn3nc(C)nc23)cc1", + "Cc1cc(C)cc(NC(=O)c2cccn2Cc2noc(C)n2)c1", + "Cc1cc(C(=O)N2CCN(c3ncnc4ccsc34)CC2)c(C)o1", + "COc1ccccc1NC(=O)NCC(c1cccs1)n1cccn1", + "CC(=O)Nc1ccc2nc(NC(=O)CCCn3cccc3)sc2c1", + "Cc1ccc(S(=O)(=O)n2nc(-c3ccc(C)c(C)c3)nc2N)cc1", + "CCCOc1ccc(-c2csc(NC(=O)c3ccn(C)n3)n2)cc1", + "CC(C)Oc1ccc(C(=O)NCc2cn(-c3ccsc3)nn2)cc1", + "c1ccc2c(c1)OCC(c1nn3c(C4CCCCC4)nnc3s1)O2", + "CCc1cc(C(=O)N2CCOCC2)nc2cc(-c3cccs3)nn12", + "Cc1cc(C(=O)NCCn2nc(-c3cccs3)cc2C2CC2)no1", + "Cn1cc(-c2ccc(CCNC(=O)c3cccn(C)c3=O)s2)cn1", + "CCOc1ccc(OCCSc2nnnn2-c2ccccc2)cc1", + "CCn1c(SCC(=O)Nc2ccccc2C)nnc1-c1ccco1", + "Cc1cc(NC(=O)CSc2nc3c(cc2C#N)CCCCC3)no1", + "CCCc1cc(=O)nc(SCC(=O)Nc2sc3c(c2C#N)CCC3)[nH]1", + "NC(=O)c1ccn(-c2ccc(NC(=O)C3CC4CCC3O4)cc2)n1", + "CC(C)Cn1cccc(-c2nc(Cn3ccccc3=O)no2)c1=O", + "O=C1NC(=O)C2(CCCCC2NC(=O)c2cc3ccccc3[nH]2)N1", + "CN(C)CCN1C(=O)c2cccc3cc(NC(N)=O)cc(c23)C1=O", + "O=C(NCc1ccnc(N2CCCC2=O)c1)OCc1cccnc1", + "COc1ccc(CNC(=O)c2ccc3nc(C)cn3n2)c(OC)c1", + "COc1cc(-c2nnn(-c3ccccc3)c2N)cc(OC)c1OC", + "CCOC(=O)CCc1c(C)nc2nc(-c3ccccc3)[nH]n2c1=O", + "COc1ccccc1N1CCN(CC(=O)Nc2cccnc2)C1=O", + "O=C(CCC(=O)Nc1ccccc1)NNC(=O)Nc1ccccc1", + "CC(=O)c1ccc(NC(=O)c2cc(N3CCOCC3)ncn2)cc1", + "O=C1NCCN1C(=O)N1CCC(Oc2cccc3cccnc23)C1", + "O=C(NCCn1cc(-c2ccoc2)cn1)c1noc2c1CCCC2", + "Cc1noc(COC2CCCN(C(=O)c3ccc(C#N)cc3)C2)n1", + "Cc1cc(C(=O)O)nc(N2CCCC(C(=O)c3ccccn3)C2)n1", + "O=C(Cn1c(-c2nnco2)cc2ccccc21)NCC1CCCO1", + "Nc1nc(N[C@H]2C[C@@H]3CC[C@H]2C3)sc1C(=O)c1ccccc1[N+](=O)[O-]", + "CCc1nnc(NC(=O)c2ccc3c(c2)C(=O)N(C(C)(C)C)C3=O)s1", + "CCc1ccccc1S(=O)(=O)N1CCc2nc3cc[nH]n3c(=O)c2C1", + "NCc1ccc(-c2noc(C3CCCN3S(=O)(=O)c3cccs3)n2)cc1", + "O=S(=O)(NC1(c2nc(-c3cccnc3)no2)CCCCC1)c1cccs1", + "O=C(c1ccoc1)N1CCN(C(=O)c2cc(=O)[nH]c(C3CC3)n2)CC1", + "Nc1ncnc2c1ccn2[C@@H]1O[C@H]([C@H](O)c2ccccc2)[C@@H](O)[C@H]1O", + "Cc1nccc(OC2CCN(C(=O)Nc3ccc4c(c3)OCO4)C2)n1", + "Cc1cc(=O)c(OCC(=O)Nc2ccc3nc(CO)[nH]c3c2)cn1C", + "CC(=O)c1sc(Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)nc1C", + "COc1ccc(NC(=O)Cn2ncc3c(c2=O)N(C)C(=O)CS3)c(OC)c1", + "Cc1sc(CCNC(=O)c2ccnn2C)nc1-c1ccccc1", + "Cc1cc(C(=O)NCCc2csc(-c3ccccc3)n2)n(C)n1", + "Cn1cnnc1SCC(=O)n1c2c(c3ccccc31)CCCC2", + "Cc1nc2sccn2c1C(=O)N/N=C/c1ccc(C(C)C)cc1", + "COc1ccc2sc(N3CCN(c4ccccn4)CC3)nc2c1", + "CN(C)c1ccnc2sc(C(=O)NCc3ccccc3)c(N)c12", + "N#Cc1cccnc1N1CCC(CNC(=O)c2cccs2)CC1", + "Cc1nn(C)c(C)c1C(=O)NCc1cncc(-c2cccs2)c1", + "COc1ccc(CSc2ccc(-n3nc(C)cc3C)nn2)cc1", + "CC(C)c1ccc(-c2csc(NC(=O)c3ccnn3C)n2)cc1", + "COc1cccc(N2CCN(c3nc4cnccc4s3)CC2)c1", + "Cc1ccccc1-c1nc(C)c(CNC(=O)Cn2cccn2)s1", + "CCn1c(C2CCN(C(=O)c3ccsc3)C2)nc2cccnc21", + "Cc1cc(C(=O)NC2CCCC2)nc2cc(-c3cccs3)nn12", + "O=C(NC1CCN(c2nccs2)CC1)c1ccc2cc[nH]c2c1", + "Cc1sc(-c2ccn[nH]2)cc1NC(=O)c1cccc(N(C)C)c1", + "CCC(C(=O)NCc1cn(-c2cccs2)nn1)c1ccccc1", + "Cn1cc(C2CCCN(C(=O)c3ccc4ncsc4c3)C2)cn1", + "OCCCn1c(SCc2ccccc2)nnc1-c1cccnc1", + "CC(C)c1nc2ccccc2n1C1CN(C(=O)c2cscn2)C1", + "N#CC[C@@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1", + "N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1", + "c1ccc(N2CC3CN(c4ncnc5nc[nH]c45)CC3C2)cc1", + "c1ccc(N2CC3CN(c4ccc5nncn5n4)CC3C2)cc1", + "N#Cc1ccc(N2CCN(c3ccc(C4CC4)nn3)CC2)nc1", + "c1ccc(N2CC3CCN(c4ccc5nccn5n4)C3C2)nc1", + "c1ncc(-c2ccc(CN3CC(Cn4cncn4)C3)cc2)cn1", + "Cc1cncnc1N1CC2CN(c3cccnc3C#N)CC2C1", + "N#Cc1ccnc(N2CCN(c3cc(C4CC4)ncn3)CC2)c1", + "OCCn1cc(Nc2nc(-c3cccnc3)nc3c2CCC3)cn1", + "O=C(NCCc1ccncc1)NCc1cn(-c2ccccc2)nn1", + "CC(C)c1ncncc1C(=O)Nc1cccc(-c2nncn2C)c1", + "CCn1cnc2c(NCC(=O)N3CCc4ccccc43)ncnc21", + "Cc1ccnc2ccc(C(=O)NC3(c4nn[nH]n4)CCCC3)cc12", + "O=c1[nH]nc(C2C(C3CC3)CCN2c2ncnc3ccccc23)[nH]1", + "NC(=O)c1cnccc1N1CCC(c2nnc3ccccn23)CC1", + "O=C(c1ccc(-n2cccn2)nc1)N1CCCC(c2ccn[nH]2)C1", + "Cc1cc(Nc2ccc(C(N)=O)cc2)nc(-n2nc(C)cc2C)n1", + "Cc1cccc2nnc(N3CCN(C(=O)c4cccnc4)CC3)n12", + "c1cnc(OCC2CCCN(c3ncnc4ncccc34)C2)nc1", + "N#Cc1nccnc1N1CCC(COc2ccc(C3CC3)nn2)C1", + "Cc1nc(NCCNC(=O)c2ccccn2)cc(-n2cccc2)n1", + "O=C(Cn1cncn1)N1CCC(c2ccc3cccnc3n2)CC1", + "CN1CCN(c2ncncc2-c2nc(-c3ccccc3)no2)CC1", + "O=C(NCc1ccnc(N2CCCC2)c1)c1ccc2nccn2n1", + "Cn1ncc2c(N3CCN(Cc4ccccc4)C(=O)C3)ncnc21", + "COc1ccnc(N2CC3CN(c4ccc(C#N)cn4)CC3C2)n1", + "Cc1cc(N2CCN(Cc3ccccc3)C(=O)C2)n2ncnc2n1", + "Cc1nnc2c(N3CC4CC(C3)c3cccc(=O)n3C4)nccn12", + "O=C(Nc1cnn(CC2CCCO2)c1)c1cn(-c2ccccc2)nn1", + "Nc1ncnc2c1ncn2CCC(=O)NC1COc2ccccc2C1", + "Cc1nc2ccc(NC(=O)c3cc(N4CCOCC4)ncn3)cc2[nH]1", + "Cc1noc2ncnc(N3CCN(C(=O)Cc4ccccn4)CC3)c12", + "O=C(CCc1nc(=O)c2ccccc2[nH]1)Nc1n[nH]c(C2CCC2)n1", + "CNC(=O)c1cc(OC2CCN(c3ncnc4[nH]ccc34)C2)ccn1", + "Cn1nccc1C(=O)N1CCCCC1c1nc(-c2ccncc2)no1", + "Cc1cc(=O)c(OCC(=O)Nc2ccccc2-c2nnn(C)n2)cn1C", + "CC1CCCN(c2nc3nonc3nc2Nc2ccc3c(c2)OCO3)C1", + "COCCNc1nc(NCc2ccc3c(c2)OCO3)nc2nccnc12", + "Nc1nc(SCc2ccc([N+](=O)[O-])cc2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1", + "N#Cc1ccc(N2CCN(C(=O)Nc3nc(C4CC4)cs3)CC2)nc1", + "Cc1nnsc1C(=O)N1CCN(C2=NN=C(c3ccccc3)CS2)CC1", + "Cc1cncnc1N1CC2CN(c3nc4cnccc4s3)CC2C1", + "CCN(CC)Cc1nnc2sc(-c3ccc4ccccc4n3)nn12", + "Cc1ccccc1-c1ccc(N2CCN(c3cnsn3)CC2)nn1", + "CCn1nc(C)cc1-c1nn2c(Cc3ccccc3C)nnc2s1", + "CCCc1cc(-c2nn3c(Cc4ccccc4)nnc3s2)n(C)n1", + "c1ccc2[nH]c(-c3nn4c(CN5CCCCC5)nnc4s3)cc2c1", + "c1cc2sc(N3CCN(c4ncnc5c4CCC5)CC3)nc2cn1", + "Cc1cc(N2CCN(c3ncnc4cc[nH]c34)CC2)n2nccc2n1", + "CCn1cnc2c(N3CCN(c4ncccc4C#N)CC3)ncnc21", + "Cc1cc(C)n2nc(SCc3nnc(SCc4ccccc4)n3N)nc2n1", + "COc1ccc(/C=C/c2cc(OC)cc(OC)c2)cc1", + "COc1cccc(OC)c1C(=O)CCc1ccc(O)cc1", + "COc1cccc(OC)c1CCC(=O)c1ccc(O)cc1", + "CCOc1ccc(C(=O)Cc2ccc(S(C)(=O)=O)cc2)cc1", + "O=c1cc(CCc2ccccc2)oc2c1[C@H](O)[C@@H](O)[C@@H](O)[C@@H]2O", + "COC1=CC(=O)C[C@@H](C)[C@]12Oc1cc(OC)cc(OC)c1C2=O", + "COc1ccc2ccc(=O)oc2c1C(OC(C)=O)C(=O)C(C)C", + "COc1c2ccoc2c(CC(O)C(C)(C)O)c2oc(=O)ccc12", + "CC(=O)O[C@H]1Cc2c(cc3oc(C)cc(=O)c3c2O)OC1(C)C", + "COc1c2ccoc2c(OC[C@@H](O)C(C)(C)O)c2oc(=O)ccc12", + "Cc1nc(-c2cn(CCO)c(-c3ccc(Br)cc3F)n2)n(C(C)C)n1", + "CC(c1ccccc1)N1CCC(Oc2ccncc2Br)C1", + "CCC(C)(NC(=O)c1cc(=O)n(C)cc1Br)c1ccccc1", + "CC(=O)C1C(c2ccc(Br)cc2)C2C(C)=NN=C2CC1(C)O", + "O=C1CC2(CCN(C(=O)C3COc4ccc(Br)cc43)CC2)CN1", + "CC12CCCCC1C2C(=O)N/N=C/c1cc2c(cc1Br)OCO2", + "CCCC1CCc2c(sc(NC(=O)c3ccc(Br)o3)c2C(N)=O)C1", + "Cc1ccc(S(=O)(=O)N2CCC(Oc3ncccc3Br)C2)cc1C", + "NC(=O)NCCC[C@@H](NC(=O)Cc1csc(-c2cccc(Br)c2)n1)C(=O)O", + "Cc1cc(C)n(-c2ccc(N3CCN(c4ncc(Br)cn4)CC3)nn2)n1", + "CC(C(=O)NCc1ccc(Cl)cc1Cl)N1C(=O)NC2(CCCC2)C1=O", + "COCCn1c(SCc2ccc(Cl)cc2Cl)nnc1-c1cn(C)nc1OC", + "CS(=O)(=O)N1CCC(NC(=O)c2[nH]ncc2NC(=O)c2c(Cl)cccc2Cl)CC1", + "Cc1nn(C)c2nc(NNC(=O)Nc3cc(Cl)nc(Cl)c3)cc(C(C)C)c12", + "CC(C)N(C(=O)c1cc(F)ccc1Oc1cncnc1Cl)C(C)C", + "CC(C)Oc1cc(Nc2nc(N[C@@H](C)c3ccc(F)cn3)ncc2Cl)[nH]n1", + "N[C@H]1CN(Cc2ccccc2)C[C@@H]1c1ccc(Cl)cc1", + "O=C(Cc1cccn1-c1ccc(Cl)cc1)NC1CCCC1", + "Clc1ccc([C@H](OC2CCNCC2)c2ccccn2)cc1", + "Cc1[nH]c(-c2ccc(Cl)cc2)cc1C(=O)NC1CCCC1", + "Clc1ccccc1Oc1ncccc1CN1CCCCC1", + "NC(CNC(=O)COc1ccc(Cl)c2ccccc12)C1CC1", + "Cc1cc(OC(C)C(=O)NCc2cccnc2)cc(C)c1Cl", + "CC(=O)C1C(c2ccc(Cl)cc2)c2c(n[nH]c2C)CC1(C)O", + "Cc1cc(Cl)ccc1OCCCC(=O)NCc1cccnc1", + "CC1CCCC(C)N1C(=O)c1cc(-c2ccccc2Cl)on1", + "CCOC(=O)C1CCN(c2ccnc3cc(Cl)ccc23)CC1", + "CC(NC(=O)C(C)(C)Oc1ccc(Cl)cc1)c1ccncc1", + "O=S1(=O)CCC2(CCCN(c3ccnc4cc(Cl)ccc34)C2)C1", + "Cc1nc(C(C)C)oc1C(=O)N1CC(C)Oc2c(Cl)cccc21", + "CCOC(=O)c1[nH]c(C)c(C(=O)NCc2cccc(Cl)c2)c1C", + "COC(=O)c1c(NC2CCCCC2)c2cccc(Cl)c2[nH]c1=O", + "CC12CCC(C(=O)N(NC(=O)c3ccccc3Cl)C1=O)C2(C)C", + "COCC(C)Oc1ccc(Cl)cc1S(=O)(=O)NC(=O)c1ccnc(C)c1", + "CC1CCN(c2cc(N)c(C(=O)c3ccc(Cl)cc3)s2)CC1", + "O=C(NCc1ccc(Cl)cc1)N1CCC(c2ccsc2)CC1", + "COc1nccc(C(=O)NCC2CCN(c3ccc(Cl)cc3)C2)n1", + "Cc1cc(C(=O)NC2CCCCNC2=O)nn1-c1ccccc1Cl", + "CC(=O)N1CCC(NC(=O)CCn2cc(Cl)cn2)c2ccccc21", + "COc1cc(NC(=O)N2CCN(c3ccncc3)CC2)ccc1Cl", + "Cc1nccc(N[C@@H]2COCC[C@@H]2NC(=O)c2ccc(Cl)cc2)n1", + "O=C(COc1ccc(Cl)cc1)Nc1cc(N2CCCCC2)ncn1", + "CCN(CC)C(=O)CSc1ncc2c(n1)-c1cc(Cl)ccc1N(C)S2(=O)=O", + "CC1CCC2(CC1)C(Nc1cccc(Cl)c1)=NC(=S)N2CC#N", + "CCc1c(C)ncnc1N1CCN(c2ncc(C#N)cc2Cl)CC1", + "Cc1cc(C(=O)NCC2CCCOC2)nn1-c1ccc(F)cc1F", + "Cn1nc(C(=O)NC2(C)CCCc3ccccc32)cc1OC(F)F", + "CC(C)CCNC(=O)CSc1nccn(-c2ccc(F)c(F)c2)c1=O", + "CC(C)(C)C(=O)Nc1nc(CC(=O)NCc2c(F)cccc2F)cs1", + "Cc1nn(C)c(C)c1C(=O)N(CCC(=O)O)Cc1ccc(F)c(F)c1", + "CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c21", + "C=CCC(F)(F)C(=O)N1CCN(c2cc(-c3cccnc3)[nH]n2)CC1", + "Cc1nc(NC(=O)NCCc2nnn(CCF)n2)sc1-c1ccc(S(C)(=O)=O)c(F)c1", + "OCC(F)(F)CN(Cc1ccccc1)Cc1ccccc1", + "O=C(O)C1c2ccccc2OCCN1C(=O)C1CCC(F)(F)CC1", + "O=C(Nc1ccc(F)c(F)c1F)NC12CC3CC(CC(C3)C1)C2", + "OCCOC1CCN(c2ccnc3cc(C(F)(F)F)ccc23)CC1", + "O=C1CCCC(CC(=O)N2CCc3cccc(C(F)(F)F)c3C2)N1", + "O=C(O)CC1CCCN(C(=O)c2cc(C3CC3)nc(C(F)(F)F)c2)C1", + "Cc1sc(C)c(S(=O)(=O)N2CCC3(CC2)OCCO3)c1-c1cc(C(F)(F)F)on1", + "CN(c1ccccn1)C1CCN(c2ccc(C(F)(F)F)cn2)CC1", + "Cn1nc(-c2cccnc2)cc1C(=O)NC1(C(F)(F)F)CCCCC1", + "O=C(NCC1CCN(CC(F)(F)F)C1)c1cncn1-c1ccccc1", + "Cc1nc2ccccc2n1C1CN(C2CCN(CC(F)(F)F)C2=O)C1", + "CN1CC=C(CNC(=O)c2ccc3c(c2)[nH]c(=O)n3CC(F)(F)F)CC1", + "O=C(CN1CCCCC1c1nc(-c2ccccc2)no1)NCC(F)(F)F", + "O=C(CCn1ccnn1)NC1(c2cccc(OC(F)(F)F)c2)CCOCC1", + "C[C@H]1Cc2c(C(=O)NCCOc3ncccc3C(F)(F)F)n[nH]c2[C@@H](C)O1", + "CN1C(=O)NC2(CCN(CC(=O)Nc3ccccc3C(F)(F)F)CC2)C1=O", + "Cc1cnc(N2CC3CC(C)N(c4nccc(C(F)(F)F)n4)C3C2)nc1", + "CC[C@@H]1CN(C(=O)NCC(F)(F)F)C[C@@H]1c1cnc2cnc3[nH]ccc3n12", + "CC(=O)N1CCN(C(=O)Nc2ccn(-c3ncccc3C(F)(F)F)n2)C(C)C1", + "O=C(NCCn1nc(C(F)(F)F)ccc1=O)c1ccc(N2CCCCC2)nn1", + "CN1CCN(c2cc(NC(=O)Nc3ccc(OC(F)(F)F)cc3)ncn2)CC1", + "N[C@@H]1CN(Cc2ccccc2)C[C@H]1c1ccc(F)cc1", + "C[C@H](NCc1ccc(OCc2ccccc2F)cc1)C(N)=O", + "C[C@H](NCc1ccc(OCc2cccc(F)c2)cc1)C(N)=O", + "O=C(NCc1ccc(F)cc1)NCC(O)Cc1ccccc1", + "CCC1(C)COCCN1C(=O)c1cc(=O)[nH]c2ccc(F)cc12", + "Cc1c(CNC(=O)C2CCN(C)C(=O)C2)oc2ccc(F)cc12", + "COc1ccc(C)cc1NC(=O)NCCOc1ccc(F)cc1", + "CCOc1cn(C)c(C(=O)NCCc2ccc(F)cc2)cc1=O", + "CCNC(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(F)cc1", + "COc1cccc(C(=O)NCCS(=O)(=O)NCc2ccc(F)cc2)c1", + "COc1ccc(Cn2cccc(S(=O)(=O)N3CCCC3)c2=O)cc1F", + "O=C(CCC1CCCC1)Nc1nc(-c2ccc(F)cc2)cs1", + "O=C(NCc1ccc(F)cc1)N1CCC(c2cccs2)CC1", + "Cc1ccc(C)c(NC(=S)NCCc2ccc(F)cc2)c1", + "CC(=O)N1CC2CC(C)N(c3ncnc4cc(F)ccc34)C2C1", + "Cc1nc(C(=O)N2CCN(Cc3cccnc3)CC2)ccc1F", + "O=C(Cc1ccc(F)cc1)N1C2CCC1CC(n1cncn1)C2", + "O=C(NCc1ccc(F)cc1)N1CCn2nc(C3CC3)cc2C1", + "Cc1ccc(CCC(=O)N2CC(Nc3ncccn3)C2)cc1F", + "O=C(NO)c1cnc(NC2(c3cccc(F)c3)CCCCC2)nc1", + "Cc1ccc(OCC2CCN(C(=O)c3cc(C)c(F)cn3)C2)nn1", + "CCc1cnc(OC2CCN(C(=O)c3cncc(F)c3)CC2)nc1", + "Cc1cc(F)cnc1C(=O)NCc1ccnc(N2CCOCC2)c1", + "CCc1ncnc(OC2CCN(C(=O)c3cccnc3C)C2)c1F", + "NC(=O)Nc1cc(-c2cccc(F)c2)sc1C(=O)N[C@H]1CCCNC1", + "CC(C)(C(=O)O)C(=O)N1CCn2c(Cc3ccccc3F)nnc2C1", + "Cc1c(NC(=O)N2CC(=O)N(C)C(C)C2)noc1-c1ccccc1F", + "CC(=O)N1CCN(C(=O)Cn2cnc3cc(F)c(C)cc3c2=O)CC1", + "CC1CN(c2cccc(F)c2)CCN1C(=O)c1cn(C)c(=O)[nH]c1=O", + "CC(Oc1ccc(F)cc1)C(=O)Nc1cc(N2CCOCC2)ncn1", + "CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OCN4C)CC1", + "Cn1ncc(NC(=O)COc2ccc(F)cc2)c(N2CCOCC2)c1=O", + "CC(C)(O)c1ncc(-c2cc([N+](=O)[O-])c(N)c(C3CCCO3)c2F)cn1", + "NC(=O)NCCC[C@@H](NC(=O)Cc1csc(-c2ccccc2F)n1)C(=O)O", + "Cn1c(N2CCCCS2(=O)=O)nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O", + "O=C(Nc1ccc(SCCN2CCCC2)nn1)c1cccc(F)c1", + "Cc1nc2ncnn2c(N2CCC(COc3ccc(F)cn3)C2)c1C", + "Cc1nc(N2CCC(COc3ccc(F)cn3)C2)c2cnn(C)c2n1", + "CN1CCN2c3ncccc3Cc3ccccc3C2C1", + "CN(C)c1ccc2cc3ccc(N(C)C)cc3nc2c1", + "c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1", + "NC(=O)c1cnccc1N1CCC(c2ccccc2)CC1", + "O=C(NC(c1ccccc1)C1CC1)c1cc(C2CC2)[nH]n1", + "O=C(Nc1ccncc1)N1CCC(Cc2ccccc2)C1", + "O=C(CCc1cnccn1)NC1CCc2ccccc2C1", + "Cc1ncc(NC(=O)C2(Cc3ccccc3)CCC2)cn1", + "O=C(Nc1ccncc1)N1CCCCC1c1ccccc1", + "Cc1ccc(N(CC2=NCCN2)c2cccc(O)c2)cc1", + "CC(C)C(=O)Nc1cc(C(=O)NCc2ccccc2)ccn1", + "CN(CC1CC1)C(=O)Cn1ccc(-c2ccccc2)nc1=O", + "COC(=O)c1cc(C)nc(N2CCC(c3ccccc3)C2)n1", + "COc1ccccc1C(=O)NC1CCN(c2ccccn2)C1", + "CN(C)C(=O)c1ccc(N2CCOc3ccccc3C2)nc1", + "Cc1ccc(-c2cccnc2)cc1NC(=O)N1CCOCC1", + "Cn1cc(C(N)=O)cc1C(=O)NC[C@@H]1C[C@H]1c1ccccc1", + "Cc1nnc(-c2ccc(C(=O)N3CCC(C4CC4)C3)cc2)o1", + "COc1ccc(C2CCCN2C(=O)c2cncnc2C)cc1", + "O=C(NCC(=O)N1CCCC1)Nc1ccc2ccccc2c1", + "C[C@H]1Cc2c(C(=O)N3Cc4ccccc4CO3)n[nH]c2[C@@H](C)O1", + "Cn1nc(C(=O)O)cc1C(=O)N1CCC(Cc2ccccc2)C1", + "CN(C)C(=O)C1CCCN1C(=O)c1ocnc1-c1ccccc1", + "O=C(NCC1CC(O)C1)Nc1cccc(Oc2ccccc2)n1", + "CCn1ccc(CC(=O)NC2CC(C(=O)O)c3ccccc32)n1", + "O=C(c1cc2ncccc2o1)N1CCCC(N2CCCC2=O)C1", + "O=C(O)[C@@H]1CCCN(C(=O)c2cnn(Cc3ccccc3)c2)C1", + "COc1cc(CNC(=O)NC2c3ccccc3CC2O)ccn1", + "COc1cccc(N2CCN(C(=O)c3cccc(=O)[nH]3)CC2)c1", + "CC1CCN(C(=O)CNC(=O)c2c[nH]c3ccccc3c2=O)C1", + "O=C(Cc1cn2c(n1)CCCC2)NCc1ccc(C(=O)O)cc1", + "Cc1n[nH]c(C)c1CC(=O)N1Cc2ccccc2C(C(=O)O)C1", + "CCN1C(=O)C(O)(CC(=O)c2c(C)n[nH]c2C)c2ccccc21", + "CCOC(=O)c1cnn2ccc(NC(=O)C3CC=CCC3)cc12", + "O=C(COc1ccccc1)NCCCNC(=O)c1ccccn1", + "COC(=O)c1ccc(C(=O)NCc2cc(C3CC3)n(C)n2)cc1", + "COc1ccc(-c2noc(C3CCCN3C(=O)C3CC3)n2)cc1", + "Cc1ccc(-c2cc(C(=O)N3CCC(C(N)=O)CC3)no2)cc1", + "COc1cccc(C(=O)NCCCNC(=O)c2ccncc2)c1", + "Cc1cnn(CC2CN(C(=O)c3cccc4c3OCCO4)C2)c1", + "COc1ccc(-c2cc(N3CCCC(C(=O)O)C3)ncn2)cc1", + "Cc1ccc(NC(=O)CCC(=O)N/N=C/c2ccco2)c(C)c1", + "O=C(NCC(O)c1ccccn1)c1ccnc(OCC2CC2)c1", + "COc1cc2cc(C(=O)NCCn3cccc3)[nH]c2cc1OC", + "CCOc1ccc(C=NNC(=O)c2ccc(C)nc2)cc1OC", + "COc1ccc(CNC(=O)c2cc(C3CC3)ncn2)c(OC)c1", + "CC(=O)c1c(N2CCOCC2)nc(=O)n(-c2ccccc2)c1C", + "COc1ccccc1C(=O)NCCCNC(=O)c1ccccn1", + "COc1ccc(NC(=O)Cn2nc(C3CC3)ccc2=O)c(C)c1", + "Cc1nc2c([nH]1)CC(C(=O)NCc1ccc3c(c1)OCO3)CC2", + "COc1cc(NC(=O)c2cccnc2)ccc1NC(=O)C(C)C", + "Cc1ncn(CC(=O)NCC2COc3ccccc32)c(=O)c1C", + "CCOc1ccccc1/C=N/NC(=O)Nc1ccc(OC)cc1", + "CCOc1ccccc1NC(=O)Cn1nc(C2CC2)ccc1=O", + "CCc1ccc(N2CC(C(=O)Nc3cc(C)on3)CC2=O)cc1", + "CC(=NNC(=O)CCC(=O)NCc1ccccc1)c1ccco1", + "Cc1ccccc1-c1ccc(=O)n(CC(=O)N2CCOCC2)n1", + "CC(=O)NCC(=O)N(C)Cc1cccnc1Oc1ccccc1", + "COc1ccc(/C(C)=N/NC(=O)Nc2ccccc2)c(OC)c1", + "O=C(COc1ccc2c(c1)NC(=O)CC2)NCCn1cccc1", + "CC1(c2ccccc2)CN(C(=O)Nc2ccc(S(C)(=O)=O)cn2)C1", + "CN(Cc1cccnc1)S(=O)(=O)c1ccc2c(c1)CCCC(=O)N2", + "O=C(Nc1cccnc1)c1cccc(S(=O)(=O)N2CCCCC2)c1", + "Cc1ccc(C(=O)N2CCc3ccc(S(=O)(=O)N(C)C)cc32)cn1", + "O=C(Cn1c(=O)sc2ccccc21)N1CCN(C(=O)C2CC2)CC1", + "Cc1ccc(CC(=O)Nc2cccc(N3CCCS3(=O)=O)c2)cn1", + "COc1ccc2nc([S+]([O-])Cc3ncc(C)c(OC)c3C)[nH]c2c1", + "COc1ccc(S(=O)(=O)N(C)Cc2cnn(C)c2)c2ccccc12", + "CCOc1ccc(NC(=O)CSc2nc(=O)c3c([nH]2)CCC3)cc1", + "Cc1ccc(NC(=O)CCC(=O)NNC(=O)c2cccs2)cc1C", + "Cc1ccc(S(=O)(=O)Nc2ccc3onc(CN(C)C)c3c2)cc1", + "Cc1cccc(CS(=O)(=O)NCC(c2ccco2)n2cccn2)c1", + "CCOC(=O)CCCSc1ccc(NC(=O)c2ccccc2)nn1", + "CC(=O)c1ccc(S(=O)(=O)N2CCn3nc(C4CC4)cc3C2)cc1", + "Cc1ccc(S(=O)(=O)NCCn2cc(-c3ccco3)cn2)cc1C", + "Cc1cc2c(cc1NC(=O)Cc1ccccc1)N(C)S(=O)(=O)N2C", + "COC(=O)c1ccc(C(=O)N2CCC(c3nnc(C)s3)CC2)cc1", + "CC(C(=O)Nc1ccc2c(c1)N(C)S(=O)(=O)N2C)c1ccccc1", + "Cc1cccc(CS(=O)(=O)NCc2ccc(-c3ccnn3C)o2)c1", + "COC(=O)c1c(NC(=O)CNCc2cccnc2)sc2c1CCC2", + "CCC(CC)C(=O)Nc1nc(-c2ccc3c(c2)NC(=O)CO3)cs1", + "CCCCC(=O)NC(=S)Nc1cccc(NC(=O)c2ccco2)c1", + "CCN1CCc2nc(NC(=O)c3ccc(C(=O)OC)cc3)sc2C1", + "O=C(O)CCN(C(=O)c1nccc2cccnc12)C1CCOCC1", + "CON(C)C(=O)c1ccccc1NC(=O)c1noc2c1CCCC2", + "Cc1nn(C)c(C)c1C(=O)N1CCOc2ccccc2C1C(=O)O", + "Cc1cc(C(=O)N2CCN(C(=O)c3ncccc3O)CC2)c(C)o1", + "CCC1CN(C(=O)c2nc(OC)cc(OC)n2)c2ccccc2O1", + "O=C(c1cccc(Oc2cnccn2)c1)N1CCOCC1CCO", + "COc1cc(C2CC(=O)c3cnc(N)nc3C2)cc(OC)c1OC", + "CCOC(=O)c1c(N)[nH]c2cc(-c3c(C)noc3C)c(OC)cc12", + "CC(=O)c1ccc(NC(=O)c2ccn(C(=O)OCC(C)C)n2)cc1", + "Cc1cc(=O)oc2cc(NC(=O)[C@@H]3CCCN3C(=O)CN)ccc12", + "COc1cccc(N2CC(NC(=O)NCc3ccco3)CC2=O)c1", + "COc1ccc(C(=O)N2CCC(Oc3ncccn3)C2)c(OC)c1", + "COC(=O)c1ccc(C(=O)NCc2nn(C)c3c2COCC3)cc1", + "COC(=O)c1ccc(C(=O)Nc2cnn(C3CCOCC3)c2)cc1", + "O=C(Nc1cnn(CC2CCOCC2)c1)c1ccc2c(c1)OCO2", + "COc1cc(C(=O)N/N=C(\\C)c2cccnc2)cc(OC)c1OC", + "COC(=O)C(Cc1ccccc1)NC(=O)c1cnn2c1OCCC2", + "COc1ccc(NC(=O)CCC(=O)N/N=C/c2ccc(C)o2)cc1", + "COc1cc(OC)cc(C(=O)NCCNC(=O)c2ccccn2)c1", + "COCC(=O)N1CCCc2ccc(NC(=O)c3cc(C)on3)cc21", + "COc1ccc(C(=O)N(CN2CCCC2=O)c2nccs2)cc1OC", + "Cc1ccc(=O)n(CC2CN(S(=O)(=O)c3ccc4c(c3)CCO4)C2)n1", + "O=S(=O)(c1ccc2c(c1)CCO2)N1CCCC(Oc2cccnn2)C1", + "COCC(=O)N1CCN(C(=O)c2ccc3c(c2)C(=O)N(C)C3=O)CC1", + "CC1(c2cccc(C(=O)N3CC4COCC(C3)O4)c2)NC(=O)NC1=O", + "COc1ccc2[nH]cc(CCN3C(=O)N[C@@H](CCC(=O)O)C3=O)c2c1", + "COc1cc(OC)c(OC)cc1/C=N/NC(=O)c1ccc(=O)n(C)c1", + "COc1cc(=O)n(C)cc1C(=O)N1CCN(C(=O)c2ccco2)CC1", + "CN1CCN(C(=O)c2cccnc2Sc2ccccc2)CC1", + "CC(C)n1cc2cc(C(=O)NCCc3cccnc3)sc2c1", + "COc1cccc(-c2cn3nc(C4CCCCC4)sc3n2)c1", + "CC(C)C(=O)NC(=S)Nc1ccc(Nc2ccccc2)cc1", + "COc1ccc(/C(C)=N/NC(=S)Nc2cccc(C)c2)cc1", + "O=C(N1CCc2ncncc2C1)C1(c2cccs2)CCCC1", + "CC(=O)c1c(N2CCCC2)nc(=S)n(-c2ccccc2)c1C", + "Cc1ccc(C(=O)NCc2ccc3c(c2)ncn3C(C)C)s1", + "Cc1ccc(C)n1-n1c(C)nc2sc3c(c2c1=O)CCCC3", + "CC(C)n1cnc2cc(CNC(=O)Cc3ccsc3)ccc21", + "N#CCSc1nc2ccccc2c(=O)n1CC1CCCCC1", + "Cc1nc(SCC(=O)Nc2ccccc2)nc2c1CCCC2", + "Cc1noc(C)c1CSc1ncnc2sc3c(c12)CCCCC3", + "Cc1csc(CCNC(=O)CC(c2ccsc2)n2cccc2)n1", + "Cc1nn(C)c(C)c1C(=O)NCCc1ccc(-c2cccs2)s1", + "Cc1nn(CCNC(=O)Cc2ccsc2)c(C)c1-c1cccs1", + "c1ccc(N2CCN(Cc3nc4ccccc4[nH]3)CC2)nc1", + "c1cc(NC2CCNCC2)nc(-c2cnc3ccccn23)c1", + "CC(C)(C#N)c1cc(Cn2cncn2)cc(C(C)(C)C#N)c1", + "Cc1[nH]nc2ncc(C(=O)N(Cc3ccccn3)C(C)C)cc12", + "CC1=NOC(CNc2nc(-c3cccnc3)nc3c2CCC3)C1", + "Cc1c(NC(=O)c2cc(C#N)cc(N(C)C)c2)n[nH]c1C1CC1", + "CC(C)n1nc(-c2nnc3n2CCCC3)c2ccccc2c1=O", + "Cc1cc(C(=O)NCCc2ccn(-c3ccccc3)n2)n(C)n1", + "Cc1nn(C)cc1Cc1nc(C2(c3ccncc3)CCC2)no1", + "c1ccc(-c2ncc(CN3CCCC(n4cncn4)C3)o2)cc1", + "c1ccc(Oc2nc(NC3CCCCC3)c3[nH]cnc3n2)cc1", + "Cc1cccc(-c2nc3nc(CN4CCCC4)cc(=O)n3[nH]2)c1", + "Cc1cccc(CC(=O)NCCCc2cnc3ncnn3c2)c1", + "COc1ccccc1CNc1nccc(-n2nc(C)cc2C)n1", + "Cc1[nH]c2ccccc2c1/C=N/NC(=O)c1cc(C(C)C)[nH]n1", + "Cc1ccc(C#N)c(N2CCC(COc3ncccn3)CC2)n1", + "CCc1nc2c(NC(=O)NCCc3ccccc3)cccn2n1", + "COc1ccccc1CNc1cc(-n2nc(C)cc2C)ncn1", + "Cc1nc2ncnn2c(N2CCOCC2)c1Cc1ccccc1", + "COc1ccnc(N2CCN(Cc3ccc(C#N)cc3)CC2)n1", + "Cc1cc(C)n(CCC(=O)N/N=C/c2c[nH]c3ccccc23)n1", + "Cc1ccc(C)n1CC(=O)Nc1ccc(Cn2cncn2)cc1", + "Cc1ncnc(N2CCN(c3nc4ccccc4o3)CC2)c1C", + "Cc1cccc(CNC(=O)c2cc(N(C)C)n3nccc3n2)c1", + "Cc1nn(C)c(C)c1C(=O)N1CC(n2cnc3ccccc32)C1", + "COc1cccc(N2CCN(c3nccn4nccc34)CC2)c1", + "COc1ccccc1CCNc1cc(-n2cc(C)cn2)ncn1", + "Cc1cc(C(=O)N2CC(n3c(C)nc4ccccc43)C2)nn1C", + "Cc1nn(Cc2ccccc2)c(C)c1NC(=O)c1ccnn1C", + "Cc1ccc(-c2nc3nc(C)cc(N4CCOCC4)n3n2)cc1", + "COc1ccc(CN(C)C2CN(c3nccnc3C#N)C2)cc1", + "Cn1cnc(CCNC(=O)C(c2ccccc2)n2cccc2)n1", + "Cc1cc(C)c2nc(Nc3nc(=O)c(C)c(C)[nH]3)nc(C)c2c1", + "COc1cccc(CCNc2cc(-n3ccnc3C)ncn2)c1", + "CC(C)(C)c1cc(C(=O)NCc2cccnc2)nc2ccnn12", + "Cc1ccc(OCC2CCN(c3ncccc3C#N)CC2)nn1", + "Cc1cnc(OCC2CCCN(c3ccc(C#N)cn3)C2)nc1", + "NC(=O)c1ccc(N2CCCCC2)c(NC(=O)c2ccnnc2)c1", + "O=C(Cc1ccc2cn[nH]c2c1)Nc1cc(C2CCOCC2)[nH]n1", + "Cc1nc(NCC2(O)CCOC2)c2cnn(-c3ccccc3)c2n1", + "CCc1nn(C)c2n[nH]c(NC(=O)C3CCc4cccc(O)c43)c12", + "Nc1nccnc1C(=O)N1CCCN(C(=O)c2ccccc2)CC1", + "Cc1ccc(-n2cnnc2)c(C(=O)N2CCN(C3CC3)C(=O)C2)c1", + "NCCNc1ccc(NCCN)c2c1C(=O)c1ccncc1C2=O", + "Cn1ccc2c(OCC(=O)NCCNc3ncccn3)cccc21", + "Cc1cc(-c2nnc(NC(=O)Cc3ccc(C)c(C)c3)o2)n(C)n1", + "CCCNC(=O)Cn1nc2cc(-c3ccccc3)nc(C)n2c1=O", + "CC(C)n1nnc2ccc(NC(=O)CCn3cccc3)cc2c1=O", + "CCOC(=O)c1nnn2c1nc(N1CCCCC1)c1ccccc12", + "COc1cc2c(cc1OC)CN(c1nccn3c(C)nnc13)CC2", + "COc1cnc(N2CCC(COc3cc(C#N)ccn3)CC2)nc1", + "CC(C)(C)c1cc(NC(=O)c2ccc3nc(C4CC4)cn3n2)on1", + "Cn1c(=O)c2[nH]c(CN3CCc4ccccc4C3)nc2n(C)c1=O", + "CCOc1cccc(CNc2nn[nH]n2)c1OCc1ccccc1", + "COc1ccc(NC(=O)CCNc2cnc3cnccn23)c(C)c1", + "COCc1nc(NC(=O)CC(c2ccccc2)n2cccc2)n[nH]1", + "CC1=C(C(=O)Nc2ccccc2)C(c2cn(C)nc2C)NC(=O)N1", + "COc1cc(CNc2nnn(C)n2)ccc1OCc1ccccc1", + "CCc1cnc2c(c1NCc1ccccn1)c(=O)n(C)c(=O)n2C", + "COc1cc2c(cc1OC)CN(c1cc(C)nc3ncnn13)CC2", + "CCn1c(CCNC(=O)c2ccc(OC)nc2)nc2cccnc21", + "Cc1n[nH]c(C)c1CNC(=O)CCc1nc(=O)c2ccccc2[nH]1", + "COc1cc2c(cc1OC)CN(c1ccc3nnc(C)n3n1)CC2", + "COc1cccc(CNC(=O)CCNc2cnc3cnccn23)c1", + "COc1cc(N2CCCC(COc3cc(C#N)ccn3)C2)ncn1", + "COc1ccc(CCNC(=O)c2c(-n3cnnn3)sc(C)c2C)cc1", + "CC1=C(C(N)=O)C(c2ccc3c(c2)OCO3)n2nc(CCCO)nc2N1", + "OC[C@H]1O[C@@H](n2cnc3c(NCc4ccc(O)cc4)ncnc32)[C@H](O)[C@@H]1O", + "Cc1[nH]ncc1-c1cc2nc([C@@H]3CC4CCN3CC4)[nH]c(=O)c2s1", + "Cc1[nH]ncc1-c1cc2nc([C@H]3CC4CCN3CC4)[nH]c(=O)c2s1", + "O=C(c1nc2ccccc2s1)N1CCN(CCn2cccn2)CC1", + "c1ccc(-c2cc(SCCN3CCOCC3)n3ncnc3n2)cc1", + "CCOc1ccc2nc(N3CCN(c4ncccn4)CC3)sc2c1", + "Cc1ccc(OCC2CCN(c3ncnc4sccc34)CC2)nn1", + "Cc1ccc(NC(=O)C(C)Sc2nc3nc(C)cc(C)n3n2)cc1", + "Cn1c2ccccc2c2nnc(SCC(=O)N3CCCCC3)nc21", + "CC(C)Sc1ccc2nnc(CCNC(=O)c3ccccc3)n2n1", + "CCn1nccc1C(=O)N1CCN(c2nc3ccccc3s2)CC1", + "Cc1cc(-c2cccnc2)nn1CCNC(=O)NCc1cccs1", + "Cc1nnc(N2CC(NC(=O)Cc3cn(C)c4ccccc34)C2)s1", + "c1cnc2ncnc(NCC(c3ccsc3)N3CCOCC3)c2c1", + "O=C(Cc1csc(-c2cccs2)n1)N1CCC(Cn2ccnn2)CC1", + "Cc1cc(C)nc(N2CCN(c3nsc4ccccc34)CC2)n1", + "Cc1nccn1CC1CN(c2ncnc3sc4c(c23)CCC4)C1", + "CCc1cc2c(N3CCN(c4ccccn4)CC3)ncnc2s1", + "Cc1nc(NCc2cnccn2)c2c3c(sc2n1)CC(C)CC3", + "Cn1nnnc1SCCNCc1ccc(-c2ccccc2)cc1", + "CCc1cnc(N2CCN(c3nc4ccccc4s3)CC2)nc1", + "c1nc2c(c(N3CCN(c4ncnc5[nH]ccc45)CC3)n1)CCC2", + "Cc1cnn(-c2cc(N3CCN(c4ccccn4)CC3)ncn2)c1", + "c1ccc(CN2CCN(c3ccc(-n4cccn4)nn3)CC2)nc1", + "CCn1nnnc1-c1cccc(NC(=O)c2cnc3n2CCCC3)c1", + "Cc1nnc2ccc(N3CC(Cn4nc5c(cc4=O)CCC5)C3)nn12", + "Cc1noc(CN2CCN(c3ccc(-c4ccccn4)nn3)CC2)n1", + "Cc1ccc(NC(=O)NCCNc2ccc(-n3cccn3)nn2)cc1", + "CC12CCC(=O)N1c1ccccc1C(=O)N2CC(=O)NCCn1ncnn1", + "NC(N)=NCCC[C@H](NC(=O)c1sccc1NS(=O)(=O)c1cccc2nsnc12)C(=O)O", + "Cc1cc2c(N3CCN(c4ncnc5c4ncn5C)CC3)nccn2n1", + "O=C(NCc1ccsc1)C1(c2ccccc2)CCOCC1", + "O=C(CC1CC1)NCC(O)c1ccc(-c2cccs2)cc1", + "CC(C)n1cccc(C(O)CC(=O)c2ccccc2)c1=S", + "COc1ccc(C2CCN(C(=O)Cc3cccs3)C2)cc1", + "CCOc1ccccc1C(=O)NCC1(c2cccs2)CC1", + "COc1ccccc1CNC(=O)CSc1ccc(C)cc1", + "COC1(CNC(=O)c2ccc(-c3ccsc3)cc2)CCSC1", + "COc1ccc2c3c1O[C@H]1CC(=O)C=C[C@@]31CCN(C)C2", + "O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCCC1", + "CCCCNc1cc(C(=O)O)ccc1Oc1ccccc1", + "COc1cc2c(cc1O)[C@H](Cc1ccc(O)cc1)NCC2", + "O=C(NCC1(Sc2ccccc2)CCOCC1)c1ccco1", + "O=C(CCS(=O)(=O)c1ccc2ccccc2c1)N1CCCC1", + "O=C(CCCS(=O)(=O)c1ccccc1)NCc1ccccc1", + "COc1cc(OC)cc(C(=O)NCCSc2ccccc2)c1", + "COc1ccc(C(=O)NCC2(c3ccsc3)CC2)c(OC)c1", + "Cc1ccc(S(=O)(=O)CCCC(=O)Nc2ccccc2)cc1", + "Cc1sc(C(=O)O)cc1CN(C)CC1COc2ccccc2O1", + "COc1ccc(C(C)NC(=O)COC(=O)c2sccc2C)cc1", + "Cc1ccc(C(=O)N(Cc2ccco2)C2CCS(=O)(=O)C2)cc1", + "COC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)C1c1cccs1", + "CS(=O)(=O)c1cccc(C[C@@H](N)C(=O)OCc2ccccc2)c1", + "Cc1cc(OC2CCN(C(=O)Cc3ccsc3)CC2)cc(=O)o1", + "O=S(=O)(c1ccc2c(c1)OCCO2)N1CCSC(c2cccs2)CC1", + "CCOc1ccc(S(=O)(=O)N(C)Cc2ccccc2)cc1C(=O)O", + "CCc1ccc(S(=O)(=O)N2CC(Oc3cc(C)oc(=O)c3)C2)cc1", + "CCOC(=O)c1sc(NC(=O)c2c(OC)cccc2OC)cc1C", + "COc1cc(C2SCC(=O)N2Cc2ccco2)cc(OC)c1OC", + "CCOCCOC(=O)C1=C(C)NC2(O)c3ccccc3C(=O)C12O", + "COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1cc(C)oc1C", + "COc1ccc(OC)c(S(=O)(=O)NC(Cc2ccccc2)C(=O)O)c1", + "Brc1cccc(C2(CNc3nnc(C4CC4)o3)CCOCC2)c1", + "CC(C)N(C(=O)c1coc(C2CCOCC2)n1)c1ccc(Br)cn1", + "CC(C)C(Oc1ccc(Br)cc1)c1noc(CN2CCCC2=O)n1", + "C[C@H](NC(=O)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1)c1cccs1", + "CN(C)Cc1nc(C(C)(C)NC(=O)c2cc3ccc(Br)cc3[nH]2)no1", + "CC(C)NCCCn1c(Sc2cc(Cl)cc(Cl)c2)nc2c(N)ncnc21", + "O=C(c1cc(Cl)c2c(c1)OCCCO2)N(CC(F)F)CC1CCC1", + "CNc1nc(Nc2cnn([C@H]3CCN(C4COC4)C[C@@H]3F)c2Cl)ncc1C(F)(F)F", + "O=C(c1ccc(F)cc1Cl)N1CC(N2CC3CCCC3C2)C1", + "CC(C)(C)OC(=O)N1CCN(c2ncnc3c(F)cc(Cl)cc23)CC1", + "Clc1cccc(CN2CCN(Cc3cccnc3)CC2)c1", + "Cn1cc(C2CCN(C(=O)COc3ccccc3Cl)CC2)cn1", + "NC(=O)C1CCCN(C(=O)CCn2ccc3cc(Cl)ccc32)C1", + "NC(=O)C1(NC(=O)Cn2ccc3ccc(Cl)cc32)CCCCC1", + "Cc1[nH]nc(C(=O)N2CCC(Oc3ccccc3Cl)CC2)c1C", + "Cc1nc(CN2CC(=O)N(C)C(C)C2)oc1-c1ccc(Cl)cc1", + "CCOc1cc(Cl)ccc1CNC(=O)c1cc(C2CC2)n(C)n1", + "Cc1cc(NC(=O)C2CCC(C)(C)O2)n(-c2ccc(Cl)cc2)n1", + "Cc1c(C(=O)NC2(C)CCOCC2)cnn1-c1ccccc1Cl", + "Cc1cc(C(=O)NCc2ccccc2Cl)n(C2CCOCC2)n1", + "Cc1cc(-c2ccnc(Cl)n2)ccc1CNC(=O)OC(C)(C)C", + "O=C(NCCN1CCN(c2ccc(Cl)cc2)CC1)c1ccco1", + "CCN1CCN(c2c(Cl)cccc2NC(=O)c2ccco2)CC1", + "CC(C)(C)c1csc(C2CN(C(=O)c3ccncc3Cl)CCO2)n1", + "NCC1CN(S(=O)(=O)c2cccc3c(Cl)ccnc23)C2(CCC2)C1", + "O=C(NCC(c1cccs1)N1CCOCC1)Nc1cccc(Cl)c1", + "Cc1ccc(NC(=O)Cc2csc(NC(=O)C(C)(C)C)n2)cc1Cl", + "CC1(C)CNC(=O)CN1C(=O)c1cc(N2CCCC2=O)ccc1Cl", + "O=C(O)C1(C(=O)N2CCC(Nc3ncccc3Cl)CC2)CC=CC1", + "CC1CN(C(=O)CCc2nc(C(C)C)no2)c2cccc(Cl)c2O1", + "CC(=O)Nc1ccc(C(=O)N2CCC3(CC2)CNC(=O)C3)cc1Cl", + "Cc1nnc([C@]23COC[C@H]2CN(CCOc2ccc(Cl)cc2)C3)o1", + "COCCn1cc([C@@H]2OCC[C@H]2NC(=O)c2ccc(Cl)cc2)cn1", + "CN1C(=O)COc2c(C(=O)NC3CN4CCC3CC4)cc(Cl)cc21", + "O=C(COc1ccc(Cl)cc1)Nc1cnn(CC2CCOCC2)c1", + "COCc1noc(C2CCCCN2C(=O)Cc2ccccc2Cl)n1", + "CCCSc1ncc(Cl)c(C(=O)N(Cc2cccs2)C2CCS(=O)(=O)C2)n1", + "O=C(CCc1cccc(Cl)c1)NCC1CCCN1c1nccs1", + "O=C(NCc1ccc(Cl)cc1)NC1CCN(Cc2ccsc2)C1", + "CNC(=O)CN1CCN(c2ccc(-c3ccccc3Cl)nn2)CC1", + "O=C(CN1CCN(c2ccc3cc(Cl)cnc3n2)CC1)NC1CC1", + "Cc1ccc(NC(=O)NCc2ccnc(N3CCCC3)n2)c(Cl)c1", + "CN1CCN(c2cc(NC(=O)Cc3ccc(Cl)cc3)ncn2)CC1", + "Clc1cnc(OC2CCN(c3ncnc4c3CCCC4)CC2)nc1", + "Cc1ccc(N2CC(N(C)C(=O)NCc3ccc(Cl)cc3)C2)nn1", + "Cc1nc(N2CCCC2)nc(C)c1NC(=O)Nc1ccccc1Cl", + "CN(c1ncc(Cl)cn1)C1CCN(C(=O)Cc2cccnc2)CC1", + "Cc1cc(N2CCCC2)nc(CNC(=O)Nc2ccccc2Cl)n1", + "Cc1cc(C)n(-c2ccc(Cl)c(C(=O)NC3CCN(C)C(=O)C3)n2)n1", + "CNc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2OC)ncc1Cl", + "Cc1c(Cl)cccc1-c1ccc(CNCC2CCCO2)o1", + "COc1ccc(-c2ccc(CNCC3CCCO3)o2)cc1Cl", + "COc1ccc(C(NC(=O)CC2=CCCCC2)C(=O)O)cc1Cl", + "CC(C)(CNC(=O)CCc1cccc(Cl)c1)c1ccsc1", + "CC1(C)CCC(NC(=O)c2cc3c(F)cc(F)cc3[nH]2)CC1", + "NC(=O)c1cccc2c1CCCN2C(=O)C1CCC(F)(F)CC1", + "NC(=O)C1Cc2ccccc2N(C(=O)C2CCCC(F)(F)C2)C1", + "CC(C)N1C(=O)CC[C@H]1C(=O)NC1(c2c(F)cccc2F)COC1", + "NC(=O)C1(O)CCN(C(=O)C2(c3ccc(F)cc3F)CCC2)CC1", + "CC(C(=O)Nc1ccc(F)c(F)c1)N1CCCC(n2cccn2)C1", + "Cn1ncc(NC(=O)N2CC(C)(C)C2c2ccccc2)c1C(F)F", + "Cc1cc(-c2nc(C(=O)NC3CCN(CC(F)F)CC3)co2)ccn1", + "CC(C)c1c(C(=O)N2CC[C@H](OC(F)F)C2)cnn1-c1ccccn1", + "CC1CCCCN1C(=O)Cn1cc(COc2cc(F)cc(F)c2)nn1", + "CC(NC(=O)N1CCC2(CC1)NC(=O)N(C)C2=O)c1cccc(F)c1F", + "CS(=O)(=O)n1cc2c(n1)CN([C@H]1CO[C@H](c3cc(F)ccc3F)[C@@H](N)C1)C2", + "CCC(=O)NCc1nc2c(n1C)CN(S(=O)(=O)c1ccc(F)cc1F)CC2", + "CSc1nc(C(F)F)cc(N2CCN(c3ccnc(C4CC4)n3)CC2)n1", + "NC(=O)CN1CCN(C(=O)[C@@H]2C[C@H]2c2ccc(OC(F)(F)F)cc2)CC1", + "Cc1sc(NC(=O)Cn2nc(C(F)(F)F)cc2C)c(C(=O)OC(C)C)c1C", + "Cn1cnc(-c2cccc(NC(=O)C3CCCN(CC(F)(F)F)C3)c2)n1", + "O=C(c1cnn2c1CCCC2)N1CCC(n2ccc(C(F)(F)F)n2)CC1", + "Cc1ccc(Cc2nnn(CC(=O)N3CCCC(C(F)(F)F)C3)n2)cc1", + "CN(C)c1nc(N2CCOCC2)ncc1NS(=O)(=O)c1cccc(C(F)(F)F)c1", + "CSCc1cc(F)ccc1CNC(=O)c1nnn(C2CCNC2)c1C(F)F", + "Nc1cc(C(F)(F)F)c(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cn1", + "O=C(O)CC1CCCN(C(=O)CCc2ccccc2C(F)(F)F)C1", + "COC(=O)CSC1CCN(C(=O)CCc2ccc(C(F)(F)F)cc2)C1", + "O=C(COc1ccccc1OCC(F)(F)F)N1CCOCC12CCOC2", + "O=C(NCC1CCCCN1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F", + "CCc1ncnc(NCC2(c3ccccc3)CC(O)C2)c1F", + "Cc1ccc(C)c(Nc2ncnc(C3CCOCC3)c2F)c1", + "Cc1nccn1CC1CN(C(=O)CCc2ccccc2F)C1", + "Cc1cccc(CN2CCC(COc3ccc(F)cn3)C2)n1", + "Fc1ccc(CN2CCCC(c3nc(C4CC4)no3)C2)cc1", + "CC(c1ccccc1)N1CCC(Oc2ncc(F)cn2)CC1", + "Cc1cc(C(=O)Nc2cc(C3CCOCC3)[nH]n2)cc(C)c1F", + "Cn1c(N2CCC(c3cccc(F)c3)CC2)cc(=O)n(C)c1=O", + "COc1ccc(Cn2cc3c(n2)CC(C)(C)CNC3=O)cc1F", + "COc1ccc(C(C)NC(=O)c2cn3c(n2)CCCC3)cc1F", + "Cc1ccc(CNC(=O)[C@H]2OCC[C@H]2Cn2cccn2)cc1F", + "CC1(C)CC(NC(=O)c2cnn(-c3ccccc3F)c2)CCO1", + "CCN1CCCC1CNC(=O)c1cc(-c2ccccc2F)on1", + "Cc1noc(C2(NC(=O)Cc3ccc(F)cc3)CCCCC2)n1", + "Cc1csc(CN2CCN(C(=O)COc3ccccc3F)CC2)n1", + "CCc1c(C(=O)NCC(C)CC(=O)O)cnn1-c1ccc(F)cc1", + "Cc1noc([C@H]2C[C@H](CNC(=O)Cc3ccc(F)cc3)[C@H](O)C2)n1", + "CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21", + "CCOc1cn(-c2ccc(F)cc2)nc1C(=O)NCC1CCCO1", + "CCOc1ccccc1S(=O)(=O)N1CCC(Oc2ncc(F)cn2)CC1", + "Cc1nc(-c2ccc(F)cc2)sc1C(C)NC(=O)C1CCCN1", + "CNc1snc(C)c1C(=O)N1CCC(Cc2ccc(F)cc2)C1", + "Fc1ccccc1N1CCN(Cc2csc(C3CC3)n2)CC1", + "O=C(NCC1(Cc2ccc(F)cc2)CC1)N1CCn2ncnc2C1", + "Cc1[nH]ncc1CNC(=O)N1CCN(C(=O)c2cccc(F)c2)CC1", + "Cc1nc2n(n1)CCN(C(=O)NC1CCCOc3cc(F)ccc31)C2", + "Cc1cc(N2CCOCC2)nc(CNC(=O)Nc2ccccc2F)n1", + "Cc1ncnc(N2CCN(C(=O)c3onc4c3CCCC4)CC2)c1F", + "CC(=O)N1C[C@H](O)C[C@@H]1C(=O)Nc1nnn(Cc2ccccc2F)c1C", + "O=C(CSc1nnc2n1CCN2c1ccc(F)cc1)N1CCCCC1", + "CC1CCN(Cc2nnc3n2N=C(c2ccc(F)cc2)CS3)CC1", + "Cc1cccc2oc(C(=O)NCC3(CF)CCOCC3)cc12", + "CC1(C(=O)N2CCc3cc(F)c(C(=O)O)cc3C2)CCCOC1", + "COC(=O)C1CC12CCN(C(=O)COc1ccc(F)cc1)CC2", + "Cc1ccncc1NC(=O)CC(C)(C)c1ccccc1", + "c1ccc(C(OC2CCNCC2)c2ccccn2)cc1", + "O=C(NCCc1ccccc1)NCCc1ccccc1", + "CC(C)(C)C(NC(=O)c1cccc(=O)[nH]1)c1ccccc1", + "Cc1c(C(=O)N2CCCCC2CO)cnc2ccccc12", + "O=C(NCC1(O)CCCCC1)c1ccc2ccccc2n1", + "O=C(NCC1(CO)CCCC1)c1ccnc2ccccc12", + "CN1[C@@H]2CC[C@H]1CC(OC(=O)c1c[nH]c3ccccc13)C2", + "CCN(Cc1ccncc1)C(=O)C(CO)c1ccccc1", + "C#CCO[C@@H]1Cc2ccccc2[C@@H]1NC(=O)[C@@H]1CCCN1", + "OCCSc1cccc(-c2cc3c(c(SCCO)n2)CCC3)n1", + "COC1CCC(C(=O)O)(n2cc(-c3ccccc3)cn2)CC1", + "O=C(NC1CCC(CO)CC1)c1coc(-c2ccccc2)n1", + "O=C1CC2(CCN(C(=O)c3ccc4c(c3)COC4)CC2)CN1", + "COCC1(O)CCN(C(=O)c2cccc3cnccc23)CC1", + "COc1ccc2ccccc2c1CNC(=O)N1CCOCC1", + "CCC1(C)COCCN1C(=O)c1ccc(-c2cnco2)cc1", + "C[C@H]1CN(C(=O)CCc2c[nH]c3ccccc23)C[C@@H]1C(=O)O", + "CCN(CC)C(=O)Oc1cc(=O)n2c3c(cccc13)CCC2", + "O=C(Nc1ccc2c(c1)N(C(=O)C1CCCO1)CC2)C1CC1", + "CCOc1cn(C)c(C(=O)Nc2ccccc2CC)cc1=O", + "Cc1[nH]ccc(=O)c1OCC(=O)Nc1ccc(C(C)C)cc1", + "Cc1occc1C(=O)NNC(=O)c1ccc(C(C)(C)C)cc1", + "CC(=O)N(CN1C(=O)C2CCCCC2C1=O)c1ccccc1", + "CCOC(=O)c1cnc2ccc(C)cc2c1N1CCOCC1", + "CCOCCOc1ccccc1NC(=O)Nc1ccccc1", + "CCN(CC)C(=O)c1cccnc1Oc1ccccc1OC", + "COc1ccc2nccc(C(=O)NCC3CCOCC3)c2c1", + "COc1ccc(CN2CC(Oc3ccncc3)C2)cc1OC", + "COc1ccc(CCC(=O)NCc2cccnc2OC)cc1", + "CCCCc1ccc(OCC(=O)N/N=C/c2ccco2)cc1", + "COc1cccc2cc(C(=O)N3CC(N4CCCC4)C3)oc12", + "Cc1ccc(C(=O)NCCCNC(=O)c2ccco2)cc1C", + "COC(CNC(=O)c1cc(C2CC2)on1)c1ccccc1C", + "O=C(c1cccc2c1CCN2C(=O)C1CC1)N1CCOCC1", + "CCCOc1ccc(CNC(=O)c2cccnc2)cc1OC", + "CCOCCOc1ccc(C(=O)NCc2cccnc2)cc1", + "Cc1nc(C2CCCOC2)sc1C(=O)NCc1cccc(O)c1", + "Cc1[nH]c(=O)c(C(=O)NC(C)C[S+](C)[O-])cc1-c1ccccc1", + "COc1ccccc1N1CCN(Cc2ccsc2C(=O)O)CC1", + "CS(=O)(=O)C1CCCN(C(=O)c2cccc3cccnc23)CC1", + "COc1ccc(OCC(=O)Nc2nc3c(s2)CC(C)CC3)cc1", + "CSCCC(NC(=O)c1ccccc1)C(=O)NCc1ccco1", + "COC(=O)[C@H](CCSC)NC(=O)c1cccc(-n2cccc2)c1", + "CC(C)C[C@H](NC(=O)Cc1csc(-c2ccccc2)n1)C(=O)O", + "CCCCOc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1", + "CCOc1ccc(NC(=O)NCCc2ccc(C(C)=O)s2)cc1", + "CC(=O)c1ccc(CCNC(=O)NCCOc2ccccc2)s1", + "CCOC(=O)c1c(NC(=O)Nc2ccccc2C)sc(C)c1C", + "Cc1cc(OC2CN(S(=O)(=O)CCc3ccccc3)C2)ccn1", + "CCCCC(=O)Nc1ccc(NC(=O)c2cccs2)cc1OC", + "CCCCC(=O)Nc1nc(-c2ccccc2)c(C(=O)OCC)s1", + "CCC(C)NC(=O)c1ccccc1NS(=O)(=O)c1ccccc1", + "Cc1csc(C(=O)NCC2CCN(C(=O)c3ccoc3)CC2)c1", + "CCOC(=O)c1c(-c2ccc(OC)cc2)csc1/N=C/N(C)C", + "CCCNC(=O)Nc1cc(-c2ccccc2)sc1C(=O)OCC", + "CCN(c1ccsc1C(=O)N1CCSCC1)S(=O)(=O)c1ccccc1", + "Cc1nc(-c2cc(S(=O)(=O)NC(C)Cc3ccco3)c(C)s2)sc1C", + "Cc1ccc(CNS(=O)(=O)c2cc(-c3nc(C(C)(C)C)cs3)cs2)o1", + "Cc1ccc(C)c(S(=O)(=O)NCC(Cc2ccccn2)C(=O)O)c1", + "Cc1ccc(S(=O)(=O)n2ccc(C(=O)N3CCC(CO)C3)c2)cc1", + "CCC1C(C(=O)O)CCN1S(=O)(=O)c1c(C)ccc2cccnc12", + "CNS(=O)(=O)c1cc(C(=O)N2CCC(c3ccccc3C)C2)co1", + "COc1ccc(C2CCCN2Cc2nc(C(=O)O)cs2)c(OC)c1", + "CCc1cccnc1CNS(=O)(=O)c1cc(C(=O)O)cc(C)c1C", + "COCCCNC(=O)C(C)N1c2cccc3cccc(c23)S1(=O)=O", + "CSCC[C@H](NC(=O)Cn1cc(C(C)=O)c2ccccc21)C(=O)O", + "COc1cc(C(=O)Nc2nc3c(s2)CCCC3)cc(OC)c1OC", + "COC(=O)c1c(NC(=O)c2ccco2)sc2c1CCN(C(C)C)C2", + "CC(C)CS(=O)(=O)Nc1ccc2c(c1)N(C(=O)c1ccco1)CC2", + "COc1ccc(NC(=O)c2csc3c2CCCC3)cc1NS(C)(=O)=O", + "CCOc1ccc(N(C)S(=O)(=O)c2ccsc2C(=O)NC2CC2)cc1", + "Cc1ccc(S(=O)(=O)N2CCc3ccccc32)c(C)c1NS(C)(=O)=O", + "COc1cccc(-c2nc(C)c(C(=O)N[C@@H](CCSC)C(=O)O)s2)c1", + "COc1ccc(OC)c(C2CCCN2Cc2nc(C(=O)O)co2)c1", + "CCOC(=O)C(CC)c1cc2n(c(=O)c1C#N)CCC21OCCO1", + "COc1cc(OC)cc(C(=O)NCCCNC(=O)c2ccco2)c1", + "COc1ccc(NC(=O)Nc2ccc(OC)cc2OC)c(OC)c1", + "CCOc1ccc(S(=O)(=O)Nc2cccc(N3CCCS3(=O)=O)c2)cc1", + "COC(=O)C(O)C1CCN(C(=O)c2cccc3c2oc(=O)n3C)CC1", + "COc1cccc(OC)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O", + "O=C(NCCCN1CC2CC1CS2)c1cc2ccccc2s1", + "Cc1ccccc1NC(=O)N1CCSC(c2cccs2)CC1", + "CN(C)CCCN1c2ccccc2Sc2ccccc21", + "Cc1ncc(CN2CC=C(c3ccccc3)CC2)c(N)n1", + "CNc1nc(C)cc(C(=O)N2CCC(c3ccccc3)C2)n1", + "O=C(Nc1cccc(Cn2ccnc2)c1)N1C2CCC1CC2", + "CC(C)c1ccc(C(=O)N2CCc3nc(N)ncc3C2)cc1", + "O=C(NC1CCc2nnc(Cc3ccccc3)n2C1)C1CC1", + "CC1(C)CCCC1c1nc(Cc2ccc3cn[nH]c3c2)no1", + "CC(=O)N1CCC(Nc2cc(-c3ccccc3)ncn2)CC1", + "O=C(c1ccccc1)N1CCC(Cn2cc(C3CC3)nn2)C1", + "O=C(Nc1cccc(Cn2cccn2)c1)N1C2CCC1COC2", + "Cc1ccccc1C(C(=O)O)N1CCN(c2ncccn2)CC1", + "CNC(=O)c1cccc(C(=O)N2CCCCC2c2ccn[nH]2)c1", + "CCc1nn(C)cc1NC(=O)c1ccc2c(c1)CCN2C(C)=O", + "CCOC(=O)c1nccc(N2CCCC(c3ccncc3)C2)n1", + "O=C(NCc1cccc(O)c1)C1CCN(c2cnccn2)CC1", + "CCOc1ccc(NC(=O)c2cncc(N3CCCC3)n2)cc1", + "CCc1cc(N2CCN(c3ccc(C(=O)O)cn3)CC2)ccn1", + "Cc1cccc(C(=O)NCc2cccc(N3CCOCC3)n2)n1", + "Cc1nc2cc(C(=O)NC3CCNC34CCC4)ccc2c(=O)[nH]1", + "CC(C)n1ccc(CC(=O)N2CCC(=O)Nc3ccccc32)n1", + "Cc1[nH]nc(NC(=O)c2ccc(CN3CCCC3=O)cc2)c1C", + "CC(=O)N1CCC(NC(=O)c2ccccc2-c2cn[nH]c2)CC1", + "CC(=O)N[C@@H](CC(C)C)c1nc(-c2ccc3[nH]ccc3c2)no1", + "COc1ccc(C2CCCN2C(=O)Nc2ccnc(C)n2)cc1", + "CC(=O)N1CCc2cc(C(=O)Nc3c(C)c(C)nn3C)ccc21", + "Cc1nc(-c2cccnc2)[nH]c(=O)c1CC(=O)NC(C)C1CC1", + "O=C(NCCc1nnc2n1CCC2)C1CCOc2ccccc21", + "CCc1cc(=O)nc(-c2cccc(NC(=O)C3CCCN3)c2)[nH]1", + "CN(C)C(=O)c1ccc(C(=O)Nc2cnn(CC3CC3)c2)cc1", + "CC(=O)Nc1c(OCc2cncn2C)n(C)c2c(C)cccc12", + "CCN(CC)c1ccc(/C=N/NC(=O)c2ccncc2)c(O)c1", + "O=C(NCCCCCNC(=O)c1ccccn1)c1ccccn1", + "COc1cnc2c(c1)CCCN2C(=O)C1CC1c1ccnn1C", + "CCC(C)NC(=O)c1cc2c(=O)n3cccc(C)c3nc2n1C", + "CCOc1ccc(-n2nc3c(OCC)nnc(C)c3c2C)cc1", + "CC(NC(=O)c1cc(N2CCOCC2)ncn1)c1ccccc1", + "O=C(N1CC(n2nccn2)C1)C1(c2ccccc2)CCOCC1", + "CCOc1cc(CNC(=O)c2ncnc3c2CCCC3)ccn1", + "CCOc1ccc(CC(=O)NC2CN(c3cnccn3)C2)cc1", + "COc1ccccc1C(=O)NCc1nccc(N2CCCC2)n1", + "Cc1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1C", + "O=C(Cc1cccnc1)N1CCCCC1c1nc(C2CC2)no1", + "O=C(Cn1nnc2ccccc2c1=O)NCCC1=CCCCC1", + "Cc1cnccc1OCC1CCN(C(=O)c2cnccn2)CC1", + "CCN(CC)C(=O)Cn1ccc2ccc(-c3nnc(C)o3)cc21", + "COc1ccc(CCNc2nccn3nc(C)cc23)cc1OC", + "Cc1nc2ccccc2nc1N1CCOC(C(=O)NC2CC2)C1", + "CC(C)Cn1ccc2c(OCC(=O)Nc3ccn[nH]3)cccc21", + "COc1cnc(OC2CCN(C(=O)c3cccnc3SC)CC2)nc1", + "O=S(=O)(c1cccnc1)N1CCC(COc2ccc(C3CC3)nn2)C1", + "COc1cc(NC(=O)c2cc(N3CCOCC3)ncn2)cc(OC)c1", + "COc1cc(C)c(C(=O)N2CCCC2c2nncn2C)cc1C(=O)O", + "CC(Oc1ccc2c(c1)OCO2)C(=O)N1CCC(n2nccn2)CC1", + "Cc1noc(C2(NC(=O)Nc3ccc4c(c3)OCO4)CCCCC2)n1", + "COc1cc(C(=O)NC2CN(c3cnccn3)C2)cc(OC)c1OC", + "COc1nccnc1OC1CCCN(C(=O)c2cccn(C)c2=O)C1", + "Cc1cc(C)n(C(CNC(=O)CN2C(=O)CCC2=O)c2ccco2)n1", + "Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C", + "Cc1cc(C(=O)Nc2nc3c(C)ccc(C)c3s2)n(C(C)C)n1", + "Cc1ccc(C(C)C)c(OCCSc2ncnc3nc[nH]c23)c1", + "CSc1nc(C)cc(N2CCN(Cc3ccccc3)C(=O)C2)n1", + "CC(C)c1sc(-n2cccc2)nc1C(=O)NCCn1cccc1", + "CC(Oc1ccccc1)c1nn2c(C3CCCCC3)nnc2s1", + "CC1CCN(C(=O)CSc2ccc(-c3cccnc3)nn2)CC1", + "O=C(CSc1ccc(-c2ccncc2)nn1)NC1CCCCC1", + "Cc1ccc(C(=O)NC2CCN(c3ncnc4c3CCC4)C2)s1", + "Cc1cc(C)nc(NC(=S)NC(=O)c2ccc(C(C)C)cc2)n1", + "Cc1nnc(N2CC(NC(=O)C3CCCc4ccccc43)C2)s1", + "Cc1nc(C)c(CN2CCN(c3nc4ccccc4o3)CC2)s1", + "O=C(NCCn1ccn2nccc12)C1(c2cccs2)CCCC1", + "Cc1nc(NC(=O)CN(C)c2nc3c(C)ccc(C)c3s2)sc1C", + "Cc1nccc(N2CCN(Cc3nc4ccccc4[nH]3)CC2)n1", + "CN1CCN(c2cc3c(nn2)N2CCN3c3ccccc32)CC1", + "CCc1c(C)ncnc1N1CCN(c2ccc(C#N)nc2)CC1", + "CC1CCN(c2ncnc3c2nnn3Cc2ccccc2)CC1", + "Cc1nc(C)c(C)c(N2CCN(c3cnccc3C#N)CC2)n1", + "Cn1cncc1C1CCN(Cc2ccnc3nccnc23)CC1", + "Cc1cnc(N(C)C2CCCN(c3ncccc3C#N)C2)nc1", + "Cc1cc(N(C)C2CN(c3ccccn3)C2)n2nc(C)cc2n1", + "Cn1cc(CN2CCC3CN(c4ccc(C#N)cn4)CC32)cn1", + "Cc1ccc(C)c(N2CCN(c3ccc4nncn4n3)CC2)c1", + "CCc1cc(N2CCN(c3cc(C#N)ccn3)CC2)nc(C)n1", + "Cc1nccn1CC1CN(c2nccn3nc(C4CC4)cc23)C1", + "CCn1c(C)cc2[nH]nc(NC(=O)c3ccnn3C3CCC3)c2c1=O", + "Cn1nnc(CN2CCC(c3c[nH]c4ccc(C(=O)O)cc34)CC2)n1", + "CCN(CCNC(=O)c1ccn[nH]1)C(=O)c1cc(C)cc2cn[nH]c12", + "COc1c(C)ccc(NC(=O)C(C)n2cnc3c(N)ncnc32)c1C", + "Cc1cc(Nc2cc(N)ncn2)c(=O)n2c1C(=O)NC21CCCCC1", + "Cc1nccn1-c1cc(N2CCC3(CC2)OCCO3)nc2ccnn12", + "O=C(CCNc1ncnc2nc[nH]c12)N[C@@H](CO)Cc1ccccc1", + "OCCNc1nc(N2CCOCC2)c2cnn(-c3ccccc3)c2n1", + "CC1CCCN(C(=O)Cn2c(-c3nonc3N)nc3ccccc32)C1", + "CCCCNC(=O)c1cnn(-c2cc(-c3nc(C)no3)ccn2)c1C", + "Cc1cc(C)n(-c2cc(NCCNC(=O)c3ccco3)nc(C)n2)n1", + "Nc1ccc(CNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1", + "CCOC(=O)Nc1cc(-c2ccc(C)c(NS(C)(=O)=O)c2)nn2c(C)nnc12", + "Cc1nc2c(c(N(C)C3CN(c4ccc5nncn5n4)C3)n1)CCC2", + "N#Cc1nccnc1N1CCN(c2nccc(N3CCCC3)n2)CC1", + "Cc1nc2c(c(N3CCN(c4ncnc5nc[nH]c45)CC3)n1)CCC2", + "CCc1cnc(N2CCN(c3cc(-n4cccn4)ncn3)CC2)nc1", + "Cc1ccnc(N2CC3CN(c4cc(C)nc5ncnn45)CC3C2)n1", + "Cc1cc(C)nc(N2CC3CN(c4ccc5nncn5n4)CC3C2)n1", + "Cc1cc(N2CCN(c3ncnc4[nH]ncc34)CC2)nc(C2CC2)n1", + "Cc1cc(C)nc(N2CCN(c3ccc(-n4cccn4)nn3)CC2)n1", + "Cc1cc(-c2nncc3c(C(C)(C)C)c(OCc4ncnn4C)nn23)no1", + "Cc1ccn(-c2ccc(N3CCN(c4nnc(C5CC5)s4)CC3)nn2)n1", + "COc1cc(CCc2ccccc2O)cc(OC)c1OC", + "COc1c(C)c2c(c(O)c1C/C=C(\\C)CCC(=O)O)C(=O)OC2", + "COCCOCCc1c(C)c2cc(OC)c(O)c(C=O)c2oc1=O", + "COC(=O)[C@]1(O)C[C@@H](O)[C@@H](O)[C@H](OC(=O)/C=C/c2ccc(O)c(O)c2)C1", + "COCc1cn(C2CC3CCC(C2)N3S(=O)(=O)c2ccccc2Br)nn1", + "NC(=O)NCCC[C@@H](NC(=O)CCn1ccc2c(Br)cccc21)C(=O)O", + "O=C(NC1CCC(O)CC1)N1CCOC(c2cc(F)c(Cl)cc2Cl)C1", + "O=C(NCc1cn(CCc2cc(Cl)ccc2Cl)nn1)C1CCNCC1", + "COC1CC2CCC(C1)N2C(=O)CCc1ccc(Cl)c(Cl)c1", + "CC(Oc1ccc(Cl)cc1Cl)C(=O)NCCC1=CCCCC1", + "O=C1CCCN1CCN1CCN(C(=O)c2ccc(Cl)cc2F)CC1", + "Clc1cccc(-c2ccc(CNCC3CCNCC3)o2)c1", + "O=C(NC1CCCCC1)c1cc(NC(=O)C2CC2)ccc1Cl", + "Cc1nn(CC(O)COc2ccc3c(c2)CCC3)c(C)c1Cl", + "CCOc1cc(CNCc2ccccn2)cc(Cl)c1OCC", + "CC(=O)NC(CC(=O)N1CCOCC12CC2)c1ccc(Cl)cc1", + "CC1(C(=O)O)CCC(C(=O)NNC(=O)c2ccccc2Cl)C1(C)C", + "COC(=O)C1CCCN1C(=O)c1cnc(OC2CCOCC2)c(Cl)c1", + "CC1CN(C(=O)Nc2cnn(-c3ccccc3Cl)c2C(C)C)C1", + "CN1CCCC1c1cc(C(=O)NCCc2ccc(Cl)cc2)n[nH]1", + "CNC(=O)CN1CCN(c2ccc3ccc(Cl)c(C)c3n2)CC1", + "Cc1cc(Cl)ccc1CN[C@@H]1CCC(=O)N[C@H]1c1ccnn1C", + "CCc1cnc(N2CCC(COc3ccncc3Cl)CC2)nc1", + "CCCc1c(C(=O)NC2CCCC2)nnn1-c1ccc(Cl)cc1", + "CC(C)(C)NC(=O)C1CCN(c2cnc3cc(Cl)ccc3n2)C1", + "COc1cc(OC)c(NC(=O)CN2CCc3c(ncn3C)C2)cc1Cl", + "Cc1c(Cl)cccc1S(=O)(=O)Nc1nc(CC(=O)N2CCN(C)CC2)cs1", + "CCOC(=O)CNC(=O)N1CCN(Cc2nc3ccc(Cl)cc3o2)CC1", + "COc1ccc(Cl)cc1NC(=O)CN1CCC2(CC1)NC(=O)N(C)C2=O", + "Cc1nc(CN2CCCN(C(=O)Nc3cccc(Cl)c3)CC2)cs1", + "Clc1cnccc1N1CCN(c2cc(N3CCCC3)ncn2)CC1", + "O=C(c1cc(Cl)ccc1-n1cnnn1)N1CCN(CC2CCCO2)CC1", + "Clc1ccccc1Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1", + "CCC(C)c1ccc(NC(=O)Cn2nc(C(F)F)cc2C)cc1", + "CC(NC(=O)NCc1nc(C(C)(C)C)co1)c1cccc(F)c1F", + "CC1(C)NC(=O)N(CCCN2CCCc3cc(F)cc(F)c32)C1=O", + "O=C(c1cnc(C2CC2)[nH]c1=O)N1C2CCC1CC(CC(F)F)C2", + "O=C1CCC[C@H](C(=O)Nc2cc(F)c(F)cc2N2CCCCC2)N1", + "O=C(NC1CC1)C1CCCN(C(=O)c2cccnc2OCC(F)F)C1", + "O=C(NC1CC1)C1CCCN(C(=O)c2cccc(OCC(F)F)n2)C1", + "CCNc1ccnc(N2CCN(Cc3ccc(F)c(F)c3)CC2)n1", + "CCNc1nccc(N2CCN(Cc3ccc(F)cc3F)CC2)n1", + "CCc1cccc(CC(=O)NC[C@]23CNC[C@@]2(C(F)(F)F)C3)c1", + "O=C(C1CN(Cc2ccccc2C(F)(F)F)CCO1)N1CCSCC1", + "Cn1c(C2CCN(S(C)(=O)=O)CC2)nn(Cc2cccc(C(F)(F)F)c2)c1=O", + "O=C(NCc1ccnc(-n2ccnc2)c1)NCC1CCN(CC(F)(F)F)C1", + "O=C(CN1CCC(c2nc(C(F)(F)F)n3c2CNCC3)CC1)Nc1ccon1", + "CCn1cc(S(=O)(=O)N2CC3CN(c4nccc(C(F)(F)F)n4)CC3C2)nc1C", + "CC(=O)NCC1CCN(C(=O)NCc2ccc(F)cc2C(F)(F)F)CC1", + "CN(C)[C@@H]1CCCC[C@H]1NC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1", + "O=C1CC(C(=O)N2CCC(Cc3ccc(F)cc3)C2)CCN1", + "O=C(NC1CC1c1cccc(F)c1)N1C2CCC1C(CO)C2", + "OC(CN1CCN(Cc2ccccc2F)CC1)c1ccco1", + "CN(CC(=O)N1CCCC(C(=O)O)C1)C(=O)Cc1ccccc1F", + "OC[C@@H]1C[C@H](F)CN1Cc1csc(CCc2ccccc2)n1", + "CN1CCC2(CCCN2C(=O)c2cc(F)cc3[nH]cnc23)CC1", + "N#Cc1cc(NC(=O)N2CCC(CN3CCCC3)C2)ccc1F", + "Cn1cc(CCNC(=O)N2CCCC2c2ccc(F)cc2)cn1", + "Cc1cc(C)n(-c2ccc(NC(=O)C3CCN(C)C3)cc2F)n1", + "CCn1ccnc1N1CCN(C(=O)Cc2ccc(F)cc2)CC1", + "CCc1ccc(NC(=O)Nc2cnn(CC3CCCO3)c2)cc1F", + "Fc1ccc(Nc2nc(N3CCCC3)nc(N3CCCC3)n2)cc1", + "Cn1cc(-c2nc(N[C@@H]3CCCC[C@@H]3N)c(F)c3c2C(=O)NC3)cn1", + "Cc1nc(N2CCN(c3cc(C4CCC4)ncn3)CC2)[nH]c(=O)c1F", + "CN1CCCC2CN(C(=O)c3cccc(C#N)c3)CCC21", + "Cc1cc(C(=O)N2CCCC2Cc2ccccc2)n(C)n1", + "O=C(Cc1c[nH]c2ccccc12)NC1CN2CCC1CC2", + "Cc1ccc(-c2nc(CN3C[C@H]4CNC[C@H]4C3)co2)cc1", + "O=C(C1CCC1)N1CCCC1Cn1cnc2ccccc21", + "Cc1n[nH]c(C)c1CCC(=O)N1CC(C)c2ccccc21", + "CC1(C)CCCN1C(=O)c1ccn(Cc2ccccc2)n1", + "CCc1cccc(CC(=O)NC2CCc3[nH]ncc3C2)c1", + "Cc1ccc2c(c1)CCC2NC(=O)Cc1c(C)n[nH]c1C", + "CCc1cccc(CC(=O)NC2CCCc3cn[nH]c32)c1", + "CN(C)C(=O)Nc1cccc(-c2ccc(N(C)C)cc2)c1", + "CC1(C(=O)NCc2ccc3oc(N)nc3c2)CC2CCC1C2", + "Cc1cc(C)c(-c2cc(NC(=O)C3CCOC3)n[nH]2)cc1C", + "COCc1cc(N2CCC(c3ccccc3OC)C2)ncn1", + "Cn1c(=O)cc(N2CCCCC2)n(Cc2ccccc2)c1=O", + "CC(C)c1ccccc1OCC(=O)N1CCc2[nH]ncc2C1", + "CN(Cc1cccc(O)c1)C(=O)C1CCc2cnn(C)c2C1", + "CCC1CN(C(=O)c2cc(Cc3ccccc3)[nH]n2)CCO1", + "COc1cc(C2(C(=O)Nc3cn[nH]c3)CCCC2)ccc1C", + "CC1CCCN(C(=O)c2cccc(-n3cc[nH]c3=O)c2)CC1", + "Cn1cc(CNCC2CCCc3ccc(C(=O)O)cc32)cn1", + "Cc1ncc(-c2ccc(NC(=O)CCC3CCNC3)cc2)o1", + "CC(O)(CCc1ccccc1)C(=O)N1CCCc2[nH]ncc21", + "CN(Cc1cc(-c2ccccc2)n[nH]1)C(=O)C1(O)CCCC1", + "Cc1n[nH]c(C)c1CC(=O)N1Cc2ccccc2OC(C)C1", + "COc1ccc(CC(C)C(=O)Nc2cc(C3CC3)[nH]n2)cc1", + "Cc1cn(-c2ccccc2)nc1NC(=O)C1OC(C)CC1C", + "COC(=O)C1CCc2nnc(Cc3ccccc3C)n2CC1", + "CC1(NC(=O)Cc2cnn(-c3ccccc3)c2)CCOCC1", + "Cc1n[nH]c(C)c1CC(=O)N1CCOC(c2ccccc2)C1", + "Cc1cccc(Cn2nccc2NC(=O)C2CCOCC2)c1", + "CCC1CN(c2ccccc2)CCN1C(=O)c1coc(C)n1", + "NC(=O)C1CCCCN1C(=O)CCc1ccc2[nH]ccc2c1", + "O=C(c1cccc2[nH]cnc12)N1CCOCC2(CCCC2)C1", + "CN1CCOC(c2nc(Cc3ccc4c(c3)CCC4)no2)C1", + "Cc1ccccc1-n1cc(C(=O)NCC2CCCOC2)cn1", + "COc1cccc(C(=O)N2CCCC(c3cncn3C)C2)c1", + "CC(C)n1ccc(CN2CCOc3ccccc3C2C(=O)O)n1", + "COc1cccc(-c2cc(NC(=O)C3CCOCC3)n(C)n2)c1", + "CC(Oc1ccccc1)C(=O)Nc1cnn(CC2CCCO2)c1", + "O=C(c1ccc2cccnn12)N1CCOC2(CCOCC2)CC1", + "Cc1occc1-c1cc(NC(=O)N2CC3CCCCC3C2)no1", + "COC1(C(=O)Nc2cc(C)n(-c3ccccc3)n2)CCOCC1", + "COc1ccc2ccc(NCC3(C(N)=O)CCOCC3)nc2c1", + "CCC(NC(=O)c1cnn(C)c1C)c1ccc2c(c1)OCCO2", + "Cc1cnccc1CCNC(=O)N1CCOC(c2ccco2)C1", + "CCOc1ccc(Nc2ncccc2C(=O)NCC(C)O)cc1", + "CNC(=O)C1CCCCN1C(=O)CCc1nc2ccccc2o1", + "COC1CCCN(C(=O)NCc2coc(-c3ccccc3)n2)C1", + "CN(Cc1nc(C(=O)O)co1)C1CCCN(c2ccccc2)C1", + "COc1nn(C)cc1CNC(=O)C1(c2ccccc2)CC(O)C1", + "CC1Cc2ccccc2N1C(=O)CCCN1C(=O)CN(C)C1=O", + "NC(=O)C1CCN(C2CC(=O)N(Cc3ccccc3)C2=O)CC1", + "Cc1ccccc1C(=O)N1CCC2(CC1)C(=O)N(C)C(=O)N2C", + "O=C(NCC#CCN1CCCCC1)Nc1ccc2c(c1)OCO2", + "O=C(NC1CCOCC1)N(Cc1ccccn1)Cc1ccco1", + "CC(C)(C)c1cc(NC(=O)c2ccnc(OCC3CC3)c2)on1", + "CC(C)CC1NC(=O)C2CC3(O)c4ccccc4NC3N2C1=O", + "Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)C(C)C)no1", + "O=C(NCC1CCCO1)Nc1cc2c3c(c1)CCN3C(=O)CC2", + "CCOc1ncccc1CNC(=O)NCc1cccc(OC)c1", + "COc1ccccc1CCNC(=O)C(C)n1nc(C)ccc1=O", + "Cc1ccccc1OCC(=O)NCc1nn(C)c2c1COCC2", + "CCOC(=O)C1CCN(C(=O)c2cn3cc(C)ccc3n2)CC1", + "COc1ncccc1NC(=O)CC1(n2cccc2)CCOCC1", + "COc1ccc(CNC(=O)Cn2cnc(C(C)C)cc2=O)cc1", + "O=C(c1cc(-c2ccco2)on1)N1CCCN(C2CCC2)CC1", + "Cc1ccc(OC2CCCN(C(=O)c3cc(C)oc3C)C2)nn1", + "CCOC(=O)N1CCN(Cc2cnoc2-c2ccccc2)CC1", + "COc1ccc(CNC(=O)c2cn3c(n2)CCCC3)cc1OC", + "CN(C)C(CNC(=O)c1ccc2c(c1)OCO2)c1cccn1C", + "Cc1cc(OC2CN(C(=O)CCc3c(C)noc3C)C2)ccn1", + "Cc1c[nH]cc1C(=O)N1CCC(c2ccc(S(N)(=O)=O)cc2)CC1", + "NS(=O)(=O)N1CCC(C(=O)NCc2cccc3ccccc23)CC1", + "CS(=O)(=O)C1CCCN(C(=O)c2cnn(-c3ccccc3)c2)CC1", + "Cc1cccc(C2CCCN2S(=O)(=O)c2cnn3c2OCCC3)c1", + "CC1Cc2cc(S(=O)(=O)NC3CC(Cn4cccn4)C3)ccc2O1", + "Cc1c(C(=O)N2CCCC2c2cccn2C)cccc1S(N)(=O)=O", + "CNC(=O)C1CCCCN1C(=O)Cc1nc(-c2ccsc2)oc1C", + "CCc1nnc([C@H]2C[C@@H](O)CN2C(=O)c2csc3c2CCCC3)o1", + "Cc1cc(OC2CCN(C(=O)Nc3cccs3)CC2)cc(=O)n1C", + "O=C1CCC(=O)N1C1CC2CCC(C1)N2C(=O)NCc1cccs1", + "CCCNC(=O)CSC1=Nc2ccccc2NC(CC(=O)OC)=C1", + "CCN=C1SC(CC(=O)Nc2ccc(C(C)=O)cc2)C(=O)N1CC", + "CCc1ccccc1NS(=O)(=O)c1cc2n(c1)CCN(CC)C2=O", + "CCN1CCCn2cc(S(=O)(=O)Nc3cccc(C)c3)cc2C1=O", + "Cc1nc(-c2ccc(S(=O)(=O)N3CC(N4CCCC4)C3)cc2)co1", + "CC(=O)c1cccc(S(=O)(=O)N2CCCC(c3ccn(C)n3)C2)c1", + "Cc1ccc(S(=O)(=O)N2CCC(Oc3cc(C)nc(C)n3)C2)cc1", + "COc1ccc(CN2CCC(NS(=O)(=O)c3ccccc3)C2)cn1", + "CCCc1cc(=O)nc(SCC(=O)Nc2ccc(OCC)cc2)[nH]1", + "Cn1cc(S(=O)(=O)N2CCCCC2)cc1C(=O)Nc1ccccc1", + "CCOC(=O)c1c(NC(=O)c2ccn(CC)n2)sc2c1CCCC2", + "Cc1cc(OC2CCN(S(=O)(=O)c3ccccc3)CC2)nc(C)n1", + "CCCc1cc(C(=O)N/N=C(\\C)c2ccc(NS(C)(=O)=O)cc2)cs1", + "COCC1(O)CCN(C(=O)c2ccccc2-c2nc(C)no2)CC1", + "Cc1noc(C2CCCN(CCOc3cccc(C(=O)O)c3)C2)n1", + "CC(C)Oc1cc(CNC(=O)c2ncoc2C2CCCO2)ccn1", + "CNC(=O)[C@H](CC(C)C)NC(=O)c1ccc(-c2ccco2)[nH]c1=O", + "CCOC1COCCC1NC(=O)c1cccn2c(=O)cc(C)nc12", + "CCC(C)NC(=O)c1nn(-c2ccc(OC)cc2)c(OC)cc1=O", + "COc1cc(NC(=O)Cn2cnc(C(C)C)cc2=O)cc(OC)c1", + "CCOc1ncccc1CN(C)C(=O)c1ccc(OC)nc1OC", + "Cc1cc(C(=O)N2CCC(Oc3cc(C)oc(=O)c3)CC2)n(C)n1", + "CCOc1ccc(C(=O)NCCn2ncccc2=O)cc1OCC", + "CCOC(=O)C1CCN(c2nc(-c3ccc(OC)cc3)no2)CC1", + "CC(N)CC(=O)NCc1cccnc1Oc1cccc(S(C)(=O)=O)c1", + "COc1ccc(C)cc1S(=O)(=O)N(C)CC(=O)NCc1ccncc1", + "O=C1CSc2ccc(S(=O)(=O)N3CCC(C(=O)NC4CC4)CC3)cc2N1", + "CN(C(=O)c1cc(-c2cccs2)n(C2CCS(=O)(=O)C2)n1)C1CCS(=O)(=O)C1", + "CC(C)c1cnc(N2CCN(C(=O)c3ccccc3)CC2)s1", + "O=C(CCC1CCNC1)Nc1ccc2nc(C3CC3)sc2c1", + "CC1(C)CCC(NC(=O)NCc2nccs2)c2ccccc21", + "CCc1nc(CC(=O)N2CCC(c3ccccn3)CC2)cs1", + "O=C(CNC1CCCCC1)Nc1nc(-c2ccccc2)cs1", + "Cc1nc(C)c(CN2CC3CC(C2)c2cccc(=O)n2C3)s1", + "Cc1ccc(-c2nsc(C(=O)N3CCCC(C)C3)c2N)cc1", + "Cn1cc(-c2ccc(CCNC(=O)C3CC=CCC3)s2)cn1", + "O=C(NC1CCn2nccc2C1)C1(c2cccs2)CCCC1", + "Cc1cccc(CC(=O)NCC2CCCN2c2nccs2)c1", + "Cc1nc(C)c(CN2CCN(Cc3ccccc3)C(=O)C2)s1", + "COc1ccccc1N1CCN(/N=C(\\C)c2cccs2)CC1", + "CCc1nnc(C2CCN(C(=O)Cc3ccccc3)CC2)s1", + "Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C", + "CCn1ccnc1CNc1ncc(-c2ccc(OC)cc2)n1C", + "O=c1[nH]c2ccccc2n1C1CCN(CCn2cccn2)CC1", + "CC(CN(C)Cc1nnc2c(=O)n(C)ccn12)c1ccccc1", + "O[C@H]1CC(Cn2cccn2)C[C@@H]1NCc1cccc2cn[nH]c12", + "N[C@H]1C[C@H]2CC(C(=O)Nc3cnn(Cc4cccnc4)c3)C[C@H]21", + "O=C(Nc1ccccc1-c1nn[nH]n1)C1CCC(C2CC2)CC1", + "CCc1cc(N2CCN(C(C)=O)CC2)nc(-c2ccncc2)n1", + "O[C@H]1CC(Cn2cccn2)C[C@@H]1NCc1cc2ccccn2n1", + "CN(C)c1ccc(C2(C(=O)N3CC(n4cncn4)C3)CC2)cc1", + "Cc1nc(NC(C)CN2CCCC2=O)cc(-c2ccccn2)n1", + "O=C(N1CCC(c2nn[nH]n2)C1)C1(c2ccccc2)CCCC1", + "Cn1cncc1CN1CCCC(COc2cc(C#N)ccn2)C1", + "CCC(CNc1cc(C)nc2ncnn12)(OC)c1ccccc1", + "CN(C)c1ncccc1CNC(=O)c1ncnc2c1CCCC2", + "CCCn1nc(C)cc1CN(C)C(=O)c1cn2ccccc2n1", + "O=C1CN(Cc2nnc3n2CCC3)CCN1Cc1ccccc1", + "CC(C)C(Cn1ccnn1)NC(=O)Cn1ccc2ccccc21", + "N#Cc1ccnc(OCC2CCN(CCn3cccn3)CC2)c1", + "c1cnc(OCC2CCN(c3ccnc(C4CC4)n3)CC2)cn1", + "CCc1cc(C(=O)NCc2ccnc(N3CCCC3)c2)ncn1", + "O=c1ccncn1CC1CCN(c2ncnc3c2CCC3)CC1", + "CC(=O)N1CC2CC(C)N(c3nc(C)nc4cnccc34)C2C1", + "CCC(CNc1ncnc2c1ncn2C)(OC)c1ccccc1", + "Cc1cnc(OCC23CCCC2CN(c2ncccn2)C3)nc1", + "Cc1nc(-c2nn(CCN3CCCCC3)c3ccccc23)no1", + "c1cnc(OCC2CCCN(c3ccnc(C4CC4)n3)C2)nc1", + "CN(C)c1ccc(C(=O)Nc2cnc(N3CCCC3)nc2)cc1", + "Cc1cccc(NC(=O)Nc2cc(N3CCCCC3)ncn2)c1", + "CC(=O)N1CCCCC1C(=O)NCc1cccc(-n2cncn2)c1", + "Cc1nn(C)c(=O)c(C(=O)N2CCN(c3ccccn3)CC2)c1C", + "CC(=O)Nc1cccc(NC(=O)CN2Cc3cn[nH]c3C(C)C2)c1", + "Cn1cc(CC2CCN(C(=O)c3cc(=O)[nH]c(C4CC4)n3)C2)cn1", + "Cc1ccccc1C(=O)NCC(=O)N1CCCC(n2cncn2)C1", + "CCc1nc(C(C)NC(=O)c2ccc3c(c2)CCN3C(C)=O)n[nH]1", + "O=C(NCc1cn(-c2ccccc2)nn1)N1CCC2(CCOC2)C1", + "CNC(=O)C1CCCCN1C(=O)Cn1cnc(-c2ccccc2)n1", + "CCNC(=O)CCC(=O)N1CC(n2cc(-c3ccccc3)nn2)C1", + "Cn1nccc1C12CCC(C1)C2C(=O)NCCc1cnc(=O)[nH]c1", + "CN(C)C(=O)C1CCCN1C(=O)c1ccc(Cn2cncn2)cc1", + "O=C(NCc1nnc2n1CCCC2)C1NCCOc2ccccc21", + "COc1nccnc1N1CCC(N(C)C(=O)Cc2cccnc2)C1", + "O=C(c1ccc(N2CCOCC2)cc1)N1CC(Cn2ccnn2)C1", + "COCCN(CCOC)c1ncnc2c1cnn2-c1ccccc1", + "COc1cnc(N2CCC(COc3ccc(C4CC4)nn3)C2)nc1", + "Cc1cccc(-c2nc3nc(C)cc(N(CCO)CCO)n3n2)c1", + "O=C(c1ccco1)N1CCN(c2cnnc(N3CCCC3)c2)CC1", + "Cc1cnc(C(=O)N2CCC(COc3ccc(C)nn3)CC2)cn1", + "COc1ccc(CC(C)(O)CNc2ncnc3c2ncn3C)cc1", + "CCOc1ccc(NC(=NC(C)=O)Nc2nc(C)cc(C)n2)cc1", + "Cc1ccc(N2CC(N(C)C(=O)c3noc4c3CCCC4)C2)nn1", + "Cc1noc(C)c1CC(=O)N1CC2CN(c3cnccn3)CC2C1", + "Cc1ncnc(C(=O)NCc2ccc(N3CCOCC3)nc2)c1C", + "CC1OC2(CC3CCC(C2)N3c2nccnc2C#N)CN(C)C1=O", + "CC(C)Oc1ccc(C(=O)N(C)C2CN(c3cnccn3)C2)cn1", + "COc1ccc(C)cc1NC(=O)Nc1cnc(N2CCCC2)nc1", + "Cc1cc2c(NC(C)c3cccc(S(=O)(=O)N(C)C)c3)nccn2n1", + "CS(=O)(=O)NC1CC(Nc2nc(-c3cccnc3)nc3c2CCC3)C1", + "CNc1nn2c(C)c(N(C)C)c(C)nc2c1S(=O)(=O)c1ccccc1", + "COc1nn(C)cc1C(=O)NCCn1nc(C)c(-c2cccs2)c1C", + "COc1cncc(OC2CCCN(C(=O)c3cc4n(n3)CCCO4)C2)n1", + "COc1cnc(OC2CCN(C(=O)c3cc4n(n3)CCCO4)CC2)nc1", + "CCc1nc(C2CCCCN2c2ncnc3sc(C)c(C)c23)no1", + "CC(C)c1noc(CN2CCN(c3nsc4ccccc34)CC2)n1", + "CCN1CCN(C(c2ccccc2)c2sc3ncnn3c2O)CC1", + "CN(C)CCCN(C(=O)c1ccn(C)n1)c1nc2ccccc2s1", + "Cc1nc(C)c(C(=O)N(C)C2CN(c3cc4c(nn3)CCC4)C2)s1", + "Cc1csc(NC(=O)C2CCCN(c3cc4c(nn3)CCC4)C2)n1", + "CCOc1ccc(-c2nn3c(CN4CCCCC4)nnc3s2)cc1", + "Cc1ccc(C(C)C)c(OCCSc2nc3ncnc(N)c3[nH]2)c1", + "CCC(c1ccccc1)c1nn2c(CN3CCOCC3)nnc2s1", + "CCn1c(SCCc2ccccc2)nnc1-c1cn(C)nc1OC", + "Cc1nc(C(=O)N2CC3CN(c4ncnc(C)c4C)CC3C2)cs1", + "Cc1nc(C2CN(C)CC23CN(c2ccc(C#N)c(C)n2)C3)n[nH]1", + "N#Cc1c(N2CCCC2)nc(N)c2c(N)nc(N3CCCC3)cc12", + "CN(C)c1cc(NC2CCN(c3cc(C#N)ccn3)CC2)ncn1", + "Cc1cc(N2CCN(c3ncncc3C)CC2)n2nc(C)cc2n1", + "CCc1c(C)ncnc1N1CCN(c2nccn3nccc23)CC1", + "CCNc1cc(C)nc(N2CCN(c3cc(C#N)ccn3)CC2)n1", + "NCCn1ncc2c(N3CCN(c4ccccc4)CC3)ncnc21", + "Cc1cnc(OCC2CCCN(c3ncnc4c3cnn4C)C2)nc1", + "Cc1nc(N2CCC(Cn3cnccc3=O)CC2)c2cnn(C)c2n1", + "Cc1cc(OCC2CCN(c3cc(C)nc4ncnn34)CC2)ncn1", + "CCn1ccc(C(=O)N2CCCN(c3nnc4ccccn34)CC2)n1", + "Cc1cc(CN2CC3CN(c4ncnc5c4ncn5C)CC3C2)on1", + "Cc1cnc(OCC2CCCN(c3ccc4nnc(C)n4n3)C2)nc1", + "Cc1cc(CN2CC3CN(c4ccc5nnc(C)n5n4)CC3C2)on1", + "CCn1nnc2c(N3CCN(c4ccccc4OC)CC3)ncnc21", + "CCS(=O)(=O)N1CCN(c2ncnc3c2nnn3Cc2ccccc2)CC1", + "Cc1ccc(S(=O)(=O)N2CCN(c3ncnc4c3nnn4C)CC2)c(C)c1", + "O=[N+]([O-])c1ccc(Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1", + "Cn1cc(-c2nc(C(=O)NC3CCN(c4nccn4C)CC3)cs2)cn1", + "CNCC[C@@H](Oc1ccccc1C)c1ccccc1", + "Cc1cc(C)c(C2=NOC3C4CCC(C4)C23)c(C)c1", + "CN(C)CCOC(c1ccccc1)c1ccccc1", + "CC(C)[C@H](N)C(O)(c1ccccc1)c1ccccc1", + "Cc1cccc(C#C[C@]2(O)CCC[C@H]3NCC[C@H]32)c1", + "O=C(NC1CCC(O)CC1)c1ccc2c(c1)CCC=C2", + "COc1ccc(C2(NC(=O)[C@H]3C[C@@H]3C3CC3)CC2)cc1", + "CCN(CC)C(=O)C(C)Oc1cccc2ccccc12", + "CCOC(=O)[C@@H]1[C@H]2C=C[C@H](C2)N1[C@H](C)c1ccccc1", + "C=C(C(=O)OC1C[C@H]2CC[C@@H](C1)N2C)c1ccccc1", + "Cc1ccc2cc(S(=O)(=O)N3CCC(C)CC3)ccc2c1", + "Cc1ccc2cc(S(=O)(=O)NC3CCCCC3)ccc2c1", + "COCCN(Cc1ccsc1)C(=O)CCc1ccccc1", + "CCOc1ccccc1C(=O)NCC(C)(C)c1ccsc1", + "CCC1CCCCN1S(=O)(=O)c1ccc2ccccc2c1", + "CCCN(Cc1ccsc1)C(=O)C(C)Oc1ccccc1", + "CC(C)CCOc1ccc(C(=O)NCc2cccs2)cc1", + "c1csc(COc2ccc(CNCC3CCCO3)cc2)c1", + "O=C(NCc1cccc2c1OCC2)[C@]12CCC[C@H]1OCC2", + "O=C(O)C1CCC(C(=O)N2CCCc3ccccc32)CC1", + "CC1CC(NC(=O)Cc2coc3ccccc23)CC(C)O1", + "COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(C)C2", + "C[C@@H](NCCc1ccc(O)cc1)[C@@H](O)c1ccc(O)cc1", + "CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3", + "O=C(/C=C/CCc1ccc2c(c1)OCO2)N1CCCCC1", + "COc1ccc(C23CCC(=O)C=C2N(C)CC3)cc1OC", + "COc1ccc2c3c1O[C@H]1C[C@H](O)C=C[C@@]31CCN(C)C2", + "COCc1c(C(=O)NC2(C)CCOCC2)oc2ccccc12", + "O=C1OC(C(=O)NCC2(O)CCCCC2)Cc2ccccc21", + "O=C(NC1(C(=O)O)CCOCC1)c1ccc(C2CCC2)cc1", + "O=C(O)C1c2ccccc2CCN1C(=O)CCC1CCCO1", + "O=C(O)C1CCCN(C(=O)C2CCCc3c(O)cccc32)C1", + "Cc1cc2c(cc1C)OC(C(=O)N1CCCC(C(=O)O)C1)C2", + "CC(Cc1ccc(O)cc1)NCC(O)c1cc(O)cc(O)c1", + "COC1CC2CCC(C1)N2C(=O)Cc1ccc2c(c1)OCO2", + "COc1ccc(NC(=O)C2CC(=O)OC23CCCCC3)cc1", + "O=C(NCC1(OCCO)CCCC1)c1cc2ccccc2o1", + "COC(=O)c1ccc(C(=O)N2C3CCC2CC(OC)C3)cc1", + "CCc1cccc(C)c1NC(=O)C1C2CCC(O2)C1C(=O)O", + "COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CC[N+](C)([O-])C2", + "Cc1ccccc1OCC(=O)NCC(OCCO)c1ccsc1", + "CCOc1ccc2cc(S(=O)(=O)NCC3CCCO3)ccc2c1", + "COC(=O)CCS(=O)(=O)NCC(c1ccco1)S(=O)(=O)c1ccc(C)cc1", + "COc1cccc2c1CCC(NCCc1cccs1)C2", + "CC1CN(C2CC2)CC1NC(=O)N1Cc2ccc(Br)cc2C1", + "CC(C)[C@H]1COC(c2cc(Br)cc(C3=N[C@@H](C(C)C)CO3)n2)=N1", + "NC(=O)C[C@@H]1CN(C(=O)NCC2(c3cccc(Br)c3)CC2)C[C@H]1O", + "Cc1cc(N(C)C)nc(N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)n1", + "Cc1cccc(NC(=O)C23CCC(C)(C2Br)C3(C)C)c1", + "CC(C)(C)C(=O)N1CCC(C(=O)Nc2ccc(Cl)c(Cl)c2)CC1", + "CC(C)(C)c1nnc(CN2CCCC2c2ccccc2Cl)o1", + "CN(C)CCCNC(=O)c1cc(-c2ccc(Cl)cc2)cn1C", + "CC(C)OC1CCC(NC(=O)c2ncc3cc(Cl)ccn23)CC1", + "O=C(CCC1CCNC1)NC1CCN(c2cccc(Cl)c2)C1=O", + "CCC1CCC/C1=N/NC(=O)CCC(=O)Nc1ccccc1Cl", + "Cc1noc(C)c1CN1CCC(COc2ccncc2Cl)CC1", + "CC1CCCN(C(=O)NC2CC(=O)N(c3ccc(Cl)cc3)C2)C1", + "CCCCCCNC(=O)CC1SC(Nc2ccc(Cl)cc2)=NC1=O", + "Cc1sc2ccc(Cl)cc2c1S(=O)(=O)N1CCC(N2CCNCC2)C1", + "CCN(CC)c1nc(SC)nc(Cl)c1Cc1ccc(OC)cc1", + "CCOc1nc(NCc2cc(C)nc(N3CCCC3)c2)ncc1Cl", + "Cc1cc(N(C)C)nc(NCCNC(=O)Cc2ccc(Cl)cc2)n1", + "CCN(CC)c1ccc(/C=N/NC(=O)c2c(Cl)c(C)nn2C)cc1", + "C[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(Cl)nc2n1", + "CC(NS(C)(=O)=O)c1nnc(N2CC=C(c3cccc(Cl)c3)CC2)n1C", + "O=C(c1ccc(O)c(Cl)c1)N1CCC(C2CCOCC2)CC1", + "CCOC(=O)c1ccc(Cl)c(NC(=O)CCC2CCCC2)c1", + "COC(=O)CCCCC1SCC(NC(=O)c2ccccc2)C1Cl", + "COC(=O)C1CC(OC)CN1C(=O)C(C)(C)Oc1ccc(Cl)cc1", + "O=C(NCC1CCOc2ccccc21)NC1CCC(F)(F)CC1", + "Cc1cnccc1OCC1CCN(C(=O)C2CC(F)(F)C2)CC1", + "CC(COc1ccc(F)cc1F)NC(=O)N1CCC2(CCO2)CC1", + "O=C(c1ccc(OC(F)F)nc1)N1CCOC2(CCCCCC2)C1", + "O=C(c1ccnc(OCC(F)F)c1)N1CCN(C(=O)N2CCOCC2)CC1", + "C#CCCCCC(=O)N(C)CC1CCc2nc(C(F)(F)F)cn2C1", + "CN(c1ncccc1C(F)(F)F)C1CCCN(C(=O)CC2CC2)C1", + "CC(C)(NC(=O)C(F)(F)F)C(=O)N1CCC(O)(Cc2ccccn2)CC1", + "CC(C)(C)NC(=O)NC(=O)CN[C@H]1Cc2ccccc2O[C@@H]1C(F)(F)F", + "CN(c1ncccc1C(F)(F)F)C1CCCN(CCn2cccn2)C1", + "COCc1nsc(N2CCC(CN(C)c3cc(C(F)(F)F)ccn3)CC2)n1", + "O=C(CC1CCCCC1)NCC(O)c1ccc(C(F)(F)F)cc1", + "O=C(NC1CCCCCC1)c1cccc(COCC(F)(F)F)c1", + "CCOc1ccc(CC(=O)N(CC(F)(F)F)C2CCOCC2)cc1", + "O=C(Nc1ccccc1F)N1CC(N2CC3CCCC3C2)C1", + "COCCCNC(=O)CCc1cn(C)nc1-c1ccc(F)cc1", + "CCCOc1nn(CCC)cc1C(=O)NCc1ccc(F)cc1", + "O=C(NC1CCCN(c2ccccc2F)C1=O)N1CCCOCC1", + "COc1ccc(CNC(=O)N2CCCC2C(=O)NC2CC2)cc1F", + "COc1ccc(CCNC(=O)N2CCN(C3CC3)C(=O)C2)cc1F", + "CC(C)(C)n1ncnc1CNC(=O)NC1CCc2cc(F)ccc21", + "Cc1nccc(CNC(=O)NC(C)c2cc(F)ccc2N(C)C)n1", + "Cc1nc(C2CCN(CC(=O)NCc3ccc(C)c(F)c3)C2)n[nH]1", + "Cc1nc(C)c(F)c(N2CCN(Cc3ccn(C)c(=O)c3)CC2)n1", + "CCOc1ccc(-c2cn(CC(=O)N3CCN(C)CC3)nn2)cc1F", + "CCNC(=O)N1CCC(Cc2n[nH]c(=O)n2-c2ccccc2F)CC1", + "CCc1ncnc(OCC2CCN(c3nccc(OC)n3)CC2)c1F", + "Cc1c(NC(=O)N2CC(C)OC(CO)C2)nnn1Cc1cccc(F)c1", + "Cc1nc(C)c(F)c(OCC2CCN(c3nc(C4CC4)ns3)CC2)n1", + "Cc1ccc(F)c(OCC(=O)N2CCOC3CCCCC32)c1", + "CC(=O)OC(C)(C)C(=O)N1CCSC(c2ccccc2F)CC1", + "CN(C)CCOC(C)(c1ccccc1)c1ccccn1", + "O=C(N1CCc2ccccc2C1)[C@]12CNC[C@H]1CCOC2", + "Cn1c(C(=O)NC2CCOC(C)(C)C2)cc2ccccc21", + "CC1(C)CC(NC(=O)Cn2ccc3ccccc32)CCO1", + "C=C(C)COCCNC(=O)CCc1c[nH]c2ccccc12", + "CCC(NC(=O)c1ccc(C)cc1C)c1c(C)noc1C", + "Cc1ccc(C(C)C)c(OCCSc2nc(=O)cc(C)[nH]2)c1", + "O=C(NCCC(CCO)c1cccs1)NCc1ccccc1", + "Cc1noc(C)c1CC(=O)NCC1(c2cccs2)CCCC1", + "CN1CCC(CNS(=O)(=O)c2cccc3ccccc23)CC1", + "CCOc1ccc(NC(=O)NCC(C)(C)c2ccsc2)cc1", + "CC(CS(=O)(=O)c1cccc2cccnc12)N1CCCCC1", + "Cc1cc(=O)nc(SCCOc2ccc(C(C)(C)C)cc2)[nH]1", + "Cc1noc(C)c1CCC(=O)N1CCC(c2ccsc2)CC1", + "CC(C)(C)OC(=O)N1CCC(c2nc3ccccc3s2)CC1", + "Cc1ccccc1OCC(=O)NCC(c1cccs1)N(C)C", + "COc1ccc(CCNC(=O)NC(C)Cc2cccs2)cc1", + "Cc1sc2ccn(C)c(=O)c2c1C(=O)NC1CCCCCC1", + "CC(C)c1csc(C2CCCN(Cc3ccsc3C(=O)O)C2)n1", + "COc1ccc(NC(=O)CCSc2nc(C(C)(C)C)cs2)cc1", + "CC1(NC(=O)c2ccc(C(=O)NC3CC3)cc2)CCCOC1", + "CC1(C)C(=O)Nc2ccc(C(=O)NC3CCC(O)CC3)cc21", + "CC(=O)N1CCc2ccccc2C1CC(=O)N1CC(C)(O)C1", + "NC(=O)C1(O)CCN(C(=O)C2(Cc3ccccc3)CC2)CC1", + "O=C(O)C1CCCN(C2CCCN(c3ccccc3)C2=O)C1", + "O=C(c1ccccc1)N1CCN(C(=O)C2CCOCC2)CC1", + "COc1cccc2[nH]cc(CC(=O)N3CCOCC3(C)C)c12", + "O=C(NCCCCN1CCOCC1)c1cc2ccccc2o1", + "CC(/C=C/C(=O)NO)=C\\[C@@H](C)C(=O)c1ccc(N(C)C)cc1", + "COc1cn(CC(=O)NCC2CC3C=CC2C3)c(C)cc1=O", + "COc1ccc(OC)c2c(=O)c(CN3CCCC3)c(C)[nH]c12", + "CC(C)C[C@H](NC(=O)CCn1ccc2ccccc21)C(=O)O", + "CCCCC(NC(=O)CCc1c[nH]c2ccccc12)C(=O)O", + "COc1ccc(/C(C)=N/NC(=O)C2CC23CCC3)c(OC)c1", + "CC(C)(C)OC(=O)N1CCC2(CC1)Cc1ncccc1C2=O", + "Cc1ccccc1OCC(=O)NN=C1CC(=O)CC(C)(C)C1", + "COc1ccc(N2C(=O)CC(N3CCC(C)CC3)C2=O)cc1", + "CCCCCC(=O)N(CN1C(=O)CCC1=O)c1ccccc1", + "COc1ccc(CC(=O)NNC2=CC(=O)CC(C)(C)C2)cc1", + "COc1cc2nccc(N3CCC(CO)CC3)c2cc1OC", + "CCCN(C)C(=O)CCc1cc2cc(OC)ccc2[nH]c1=O", + "O=C(NCCCc1ccccc1)NCCC(O)c1ccoc1", + "CCC1(C)COCCN1S(=O)(=O)c1c(C)ccc2ncccc12", + "CNS(=O)(=O)C1CCN(C(=O)c2ccc3c(c2)CCC=C3)CC1", + "CCOc1ccccc1NC(=O)N(CCOC)Cc1ccsc1", + "CCOc1ccc(C(C)(C)C)cc1S(=O)(=O)Nc1ccncc1", + "CCCCc1ccc(NC(=O)CN2C(=O)CSC(C)C2=O)cc1", + "CCCCOc1ccc(NC(=O)NCC(O)c2cccs2)cc1", + "CCOC(=O)C1CCN(C(=O)c2cc3sc(C)cc3n2C)CC1", + "O=C(NC1(CO)CCOCC1)c1cccc(N2CCCC2=O)c1", + "COc1cccc(C2CN(C(=O)[C@H]3CCCC(=O)N3)CCO2)c1", + "CC(C)C(=O)N1CCCN(C(=O)c2cccc(C(=O)O)c2)CC1", + "CN1CCN(C(=O)c2cccc(OCC3CCCO3)c2)CC1=O", + "Cc1ccc(NC(=O)C2CC(=O)N(CC(C)C)C2)cc1C(=O)O", + "COc1cccc(C(=O)N2CCC3(CC2)CNC(=O)C3)c1OC", + "CCOC(=O)CNC(=O)[C@@H]1CCCN1C(=O)Cc1ccccc1", + "CCCOc1ccccc1N1C(=O)CC(N2CCOCC2)C1=O", + "Cc1ccc(C(=O)NCC(C)(C)CNC(=O)c2ccc(C)o2)o1", + "CC(=O)N1CCc2cc(NC(=O)CC(C)(C)CC(=O)O)ccc21", + "COc1cc(C(=O)N/N=C2\\CC3CCC2C3)cc(OC)c1OC", + "CCOc1ccc(NC(=O)N(CCOC)Cc2ccoc2)cc1", + "COc1cc(C(=O)N/N=C/C2CC=CCC2)cc(OC)c1OC", + "COc1ccccc1C1C(C(C)=O)=C(O)C(=O)N1CCN(C)C", + "COc1cc(NC(=O)N2C3C=CCC2CC3)cc(OC)c1OC", + "CC(O)(CCc1ccccc1)CNC(=O)CN1C(=O)CCC1=O", + "O=C(c1ccc2c(c1)OCO2)N1CCN(CC(O)C2CC2)CC1", + "O=C(C1CCCN1C(=O)OCc1ccccc1)N1CCOCC1", + "COc1cccc2cc(C(=O)N3CCN(CC(C)O)CC3)oc12", + "O=C(O)CCC(=O)Nc1ccccc1C(=O)N1CCCCCC1", + "COc1cc(OC)cc(C(=O)NCC(c2ccco2)N(C)C)c1", + "COc1cc(CNCCOc2ccccn2)cc(OC)c1OC", + "COc1cc(N)ccc1OCCCOc1ccc(N)cc1OC", + "COc1ccc2[nH]cc(CC(=O)N3CCC(CS(C)(=O)=O)C3)c2c1", + "CS(=O)(=O)N1CCC(C(=O)NCC(c2ccco2)c2ccco2)CC1", + "COCCN1CN(S(=O)(=O)c2cc(C(=O)O)cc3c2CCCC3)CC1=O", + "CCCCOC(=O)CSc1nnc(-c2cc(OC)c(OC)c(OC)c2)o1", + "Cc1csc(C(=O)NCC2CCN(Cc3ccsc3)CC2)c1", + "c1nc2n(n1)CC(NCc1ccc(C3CCC3)cc1)CC2", + "CCn1nc(C)c(C(=O)N2CCCCCc3ccccc32)n1", + "N#Cc1ccc(NC(=O)N2CCC3(CCNCC3)CC2)cc1", + "Cc1cc(NC(CN2CCOCC2)c2ccccc2)ncn1", + "CC(=O)Nc1cccc(C(C)NCc2cnc3n2CCC3)c1", + "CC(C)n1cnnc1CNC(=O)c1ccc2c(c1)CCCC2", + "O=C(NC1CCN(CCc2ccccc2)CC1)c1ccn[nH]1", + "CN1CCC(N2CCC(c3c[nH]c4ncccc34)CC2)C1=O", + "Cn1ccnc1C1CCN(C(=O)NCCc2ccccc2)C1", + "CCC(=O)NCc1cccc(-n2cc(C3CCCC3)nn2)c1", + "Cn1cc(CN2CCCNC(=O)C2Cc2ccccc2)cn1", + "Cn1nccc1CN1CCN(C(=O)Cc2ccccc2)CC1", + "O=C(NC1CCN(c2nc3ccccc3[nH]2)CC1)C1CCC1", + "CCN(C(=O)c1ccc(-n2ccnn2)cc1)C1CCCCC1", + "Cn1nccc1CNC(=O)N1CCC(Cc2ccccc2)C1", + "Cc1cc(C(=O)N2CCN(C)C(Cc3ccccc3)C2)n[nH]1", + "O=C(NCCN1CCCC1)c1cccc(Cn2ccnc2)c1", + "CN1CCCC1CNC(=O)NCc1cccc2cccnc12", + "Cc1ccc(C#N)c(N2CCC(C(=O)N3CCCC3)CC2)n1", + "C=CC(=O)Nc1cccc(-c2c[nH]cc2CN(C)CCN)c1", + "Cc1cc(-c2ccccc2)nnc1NCCN1CCOCC1", + "COc1ccc(Nc2cc(NC3CCCCC3)ncn2)cc1", + "Cn1nc(C(=O)NC2CC3CCCC(C2)N3)c2ccccc21", + "CN1C2CCCC1CC(NC(=O)c1n[nH]c3ccccc13)C2", + "CCC(CC)n1nccc1C(=O)N1CC(C)Oc2ncccc21", + "CN(C)C(=O)Cn1ccc2cc(NC(=O)N3CCCC3)ccc21", + "COCc1cccc(NC(=O)N2CCCCC2c2ccn[nH]2)c1", + "Cc1nn(-c2ccccc2)c(C)c1NC(=O)NCC1CCCO1", + "CCCC(=O)N1CCCCC1C(=O)Nc1nc2ccccc2[nH]1", + "Cc1noc(CNC(=O)N2CCCCC2Cc2ccccc2)n1", + "c1ccc(OC2CC2)c(Cn2cc(CN3CCOCC3)nn2)c1", + "COCc1nc(OC)cc(N2CC(C)(C)C2c2cccnc2)n1", + "COCC(C)(C)C(=O)N1CCc2c(nnn2-c2ccccc2)C1", + "Cn1ccnc1-c1cccc(NC(=O)N2CCCC(CO)C2)c1", + "O=C(c1ccc(Cn2ccnn2)o1)N1CCC2(CCCC2)CC1", + "COc1ccnc(Nc2ccc(CN(C(C)=O)C(C)C)cc2)n1", + "CC1CCN(C(=O)Cn2cc(C(O)c3ccccc3)nn2)CC1", + "CC1(C)CCN(C(=O)CCc2nc(-c3ccncc3)no2)CC1", + "Cc1cccc(OCCC(=O)Nc2cn[nH]c2C2CCNC2)c1", + "COc1nn(C)cc1NC(=O)N1CCC(Cc2ccccc2)C1", + "COc1cccc(C2CCCN2C(=O)NCc2cnn(C)c2)c1", + "CCc1cc(C(=O)N2CCC(Cc3cnn(C)c3)C2)cc(=O)[nH]1", + "Cc1nc([C@H]2COC[C@H]2NC(=O)Cc2ccc(C)c(C)c2)n[nH]1", + "CCOCc1nc2c(N)nc3ccccc3c2n1CC(C)(C)O", + "CCC(C)C(CO)NC(=O)c1cccc(Nc2ncccn2)c1", + "COc1cc(OC)nc(N2CCN(c3cccc(C)c3)CC2)n1", + "Cc1cc(C)c(-c2noc(C)n2)c(NC(=O)C2CCCCC2)n1", + "CC(C)Oc1ccc(CNC(=O)C2CCc3nc[nH]c3C2)cn1", + "CC(C)(C)NC(=O)N1CCC(Oc2cnc3ccccc3n2)C1", + "CC[C@@H](C)[C@@H](CO)NC(=O)c1ccc(Nc2ncccn2)cc1", + "CCn1cc(/C=N/NC(=O)COc2cccc(C)c2C)c(C)n1", + "CCOC(=O)N1CCN(c2cc(C)nn2-c2ccccc2)CC1", + "CCN1CCN(c2cc(=O)n(-c3cccc(C)c3)c(=O)[nH]2)CC1", + "COc1nccnc1N1CCCC(COc2ccnc(C)c2)C1", + "CCOc1ccc(NC(=O)N2CC(Cn3cc(C)cn3)C2)cc1", + "CCOc1ccc(C(=O)NCc2cc(C)nc(N(C)C)n2)cc1", + "Cc1nc2ccccc2n1C1CN(C(=O)NCC2CCCO2)C1", + "COc1cc(Nc2ccc(NC(=O)CC(C)C)cc2)nc(C)n1", + "Cc1ccc(OCc2nc(C#N)c(NCCCN(C)C)o2)cc1", + "c1cc(-c2noc(C3CCCCC3)n2)cc(N2CCOCC2)n1", + "COc1nccnc1N1CCC(COc2ncccc2C)CC1", + "Cc1cc(C(=O)NCc2cc(C3CC3)n(C3CCCC3)n2)no1", + "COc1nn(C)cc1C(=O)N1CCN(Cc2ccccc2)CC1", + "CC(C)(O)c1cn(CC2CC(=O)N(Cc3ccccc3)C2)nn1", + "Cc1cc(C(=O)N2CCCC(COc3ccncc3)C2)n(C)n1", + "CCOc1ncccc1CNC(=O)C1CCc2nc(C)[nH]c2C1", + "CCc1nc(N)n(CC(=O)Nc2cccc(C)c2C)c(=O)c1C", + "Cc1cccnc1OCC1CCN(c2cc(=O)n(C)cn2)CC1", + "CCc1cc(=O)n(CC(=O)N(CC)Cc2ccccc2)c(N)n1", + "CC(C)c1noc(CN2CCN(Cc3ccccc3)C(=O)C2)n1", + "NC(=O)C1CCN(CC(=O)N2N=CCC2c2ccccc2)CC1", + "CCOc1ccc(Cc2n[nH]c(NC3CCCC3)nc2=O)cc1", + "Cc1ccc(OCC(=O)N2CCN(c3nccn3C)CC2)cc1", + "Cc1ccc(NC(=O)Nc2cnn(C3CCOCC3)c2)cc1C", + "Cc1cccc(C)c1-n1nnc(C(=O)NCC2CCCO2)c1C", + "CCn1ncc(/C=N/NC(=O)COc2cc(C)cc(C)c2)c1C", + "NC(=O)C1CCCN1C1CCN(C(=O)c2cc3ccsc3[nH]2)CC1", + "O=C(CN1CCc2[nH]cnc2C12CCOCC2)NCc1cccs1", + "Cc1nc2ccccc2nc1N1CCCC(NS(=O)(=O)C2CC2)C1", + "Cc1cc(C)nc(Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)n1", + "CCOc1nccnc1NC1CCN(C(=O)Cc2cccs2)CC1", + "Cc1ccc(C)c(S(=O)(=O)N2CCC(n3cc(C4CC4)nn3)C2)c1", + "CCc1nc2sc(C(c3ccco3)N3CCCC(C)C3)c(O)n2n1", + "Cc1ccc(S(=O)(=O)Nc2c(C)nc(N3CCCC3)nc2C)cc1", + "CN(C)c1nccnc1OC1CCCN(C(=O)Cc2cccs2)C1", + "Cn1c(CCc2ccccc2)nnc1SCC(=O)N1CCOCC1", + "Cc1cc(C)c(C)c(S(=O)(=O)NC2CN(c3cnccn3)C2)c1C", + "CC1CCN(C(=O)Cn2nnc3sc4c(c3c2=O)CCCC4)CC1", + "CCCc1nnsc1C(=O)NC1CCC(Oc2ccccn2)CC1", + "CCc1ccc(S(=O)(=O)NCc2nccc(N3CCCC3)n2)cc1", + "Cc1ccc(N2CC(N(C)S(=O)(=O)CCc3ccccc3)C2)nn1", + "C[C@@H](NC(=O)Cn1cc(C2(O)CCOCC2)nn1)c1ccccc1", + "COc1cc2c(cc1OC)CN(C(=O)Nc1cc(C)nn1C)CC2", + "COc1ccc(Cn2ccc(NC(=O)N3CCOC(C)C3)n2)cc1", + "COc1ccc2c(c1)N(C(=O)c1ncn(C(C)(C)C)n1)CC(C)O2", + "Cn1cnc2c(C(=O)N3CCOCC4(CCOCC4)C3)ccnc21", + "Cc1cc(C)c(CNC(=O)c2n[nH]c3c2C[C@H](C)O[C@@H]3C)c(=O)[nH]1", + "CCOc1ccc(NC(=O)N2CCCC(c3nnc(C)o3)C2)cc1", + "CN(C)C(=O)N1CCC(C(=O)N(C)c2nc3ccccc3o2)CC1", + "CC(C1CC1)n1nccc1NC(=O)c1coc(C2CCOCC2)n1", + "COc1ccccc1CCC(=O)NCc1nnc2n1CCOCC2", + "Cc1ccc(-n2cc(NC(=O)NC3(CO)CCOC3)cn2)c(C)c1", + "Cn1c(=O)n(CCC(=O)N2CCCC(C(N)=O)C2)c2ccccc21", + "COc1cccc(C(=O)N2CCN(C(C)c3nc(C)no3)CC2)c1", + "CCOc1ncccc1-c1noc(C(NC(C)=O)C2CCCC2)n1", + "COc1cc2c(cc1OC)CN(C(=O)NCc1cn[nH]c1C)CC2", + "CCOc1ccc(NC(=O)NC2CCc3[nH]ncc3C2)cc1OC", + "Cc1cc(C)cc(OCC(=O)N2CCC(c3nnc(N)o3)CC2)c1", + "Cc1noc(COc2ccc(NC(=O)CCC3CCNC3)cc2)n1", + "CC(C)Cn1ncnc1CN1CCOc2ccccc2C1C(=O)O", + "Cn1cc(-c2ncccc2CNC(=O)OCC2CCCCO2)cn1", + "COc1ccc(C)cc1NC(=O)N1CCC(c2cc(N)on2)CC1", + "O=C1COCCN1CCN1CCN(c2nc3ccccc3o2)CC1", + "CCOc1cc(CNC(=O)NCc2ccnc(OCC)c2)ccn1", + "CCCOc1ccc(-n2nnc(C(=O)N3CCOCC3)c2C)cc1", + "COc1cc(N2CCCC(COc3cccc(OC)n3)C2)ncn1", + "COCCOc1cc(CNC(=O)C2CCc3nc[nH]c3C2)ccn1", + "Cc1ccc(OCC2CCN(C(=O)Cc3c(C)noc3C)C2)nn1", + "COc1cccc(/C=N/NC(=O)CCc2c(C)n[nH]c2C)c1OC", + "Cc1ccc(C(C)C)c(OCC(=O)NNC(=O)c2cc(C)[nH]n2)c1", + "COCCCNC(=O)N1CCCC1c1nc(-c2ccccc2)no1", + "CC(=O)N1CCC(CNC(=O)NCc2csc(-c3ccco3)n2)CC1", + "CN1CCC2OCCN(S(=O)(=O)c3cnn(-c4ccccc4)c3)C2C1", + "CSCc1cccc(CNC(=O)N[C@H]2CCO[C@H]2c2nc(C)no2)c1", + "CCc1nnc(-c2cc(NC(=O)C3CCN(C(C)=O)CC3)c(C)s2)o1", + "CCC(=O)NCc1ccc(-c2noc(C3CCN(C(C)=O)CC3)n2)s1", + "Cc1cnc2c(c1SCC(=O)NC1CCCC1)c(=O)n(C)c(=O)n2C", + "Cc1cnc(NC(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCCC2)s1", + "Cc1cc(C)cc(NC(=O)c2cn(C)nc2S(=O)(=O)N2CCSCC2)c1", + "Cn1cc(C(=O)NCCc2ccccc2)c(S(=O)(=O)N2CCSCC2)n1", + "CN(C)c1cccc(S(=O)(=O)N2CCCC(n3cc(C(=O)O)cn3)C2)c1", + "CC(NC(=O)N1CCOC2(CCS(=O)(=O)C2)C1)c1nc2ccccc2[nH]1", + "CC1CN(C(=O)CSc2ccnc3c2c(=O)n(C)c(=O)n3C)CC(C)O1", + "CCOC(=O)CNC(=O)CSc1c(CC)cnc2c1c(=O)n(C)c(=O)n2C", + "COc1ccc(OC)c2[nH]c(C(=O)N[C@@H](CCCNC(N)=O)C(=O)O)cc12", + "CCCCCCSc1nnc2c(n1)[nH]c1ccc(CC)cc12", + "Cc1csc2c(N3CC(N4CC5CCCC5C4)C3)ncnc12", + "CC(C)Sc1nncc(-c2cc3c(c(SC(C)C)n2)CCC3)n1", + "CN(c1nnnn1Cc1ccc(CN2CCCC2=O)cc1)C1CC1", + "CCn1nnnc1-c1cccc(NC(=O)N2CCC(C3CC3)C2)c1", + "Cn1ncc(C(=O)N2CCCC(c3ccnc(N)n3)C2)c1C1CC1", + "Cc1nnc2ccc(NCC(c3ccco3)N3CCCCC3)nn12", + "CCC(=O)N1CCN(c2ccc(Nc3cccc(C)n3)nn2)CC1", + "COCCCNc1nc(Nc2ccccc2C)c2cnn(C)c2n1", + "COc1cc(N2CCN(c3cc(C4CCC4)ncn3)CC2)ncn1", + "O=C(NCc1ccncc1)N1CCC(n2nc(C3CC3)[nH]c2=O)CC1", + "Cc1nc2n(n1)CC(NC(=O)N1CC[C@@H](Oc3ccncc3)C1)CC2", + "NC(=O)C1CCCN(c2ccc(C(=O)NCCn3cncn3)cc2)C1", + "Cc1nc(-c2cccc(NC(=O)NC(C)CN3CCCC3=O)c2)n[nH]1", + "CCc1noc(C(C)N2CCN(c3cccc4[nH]c(=O)[nH]c34)CC2)n1", + "CCn1c(NCCCn2nc(C)cc2C)nc2cc(C(=O)O)cnc21", + "Cc1cc(N2C3CCC2CC2(C3)CN(C)C(=O)CO2)n2ncnc2n1", + "Cc1cc(C)n(-c2cc(N3CC(C(=O)N4CCOCC4)C3)ncn2)n1", + "Cc1cnn(-c2cc(N3CCN(C(=O)C4CCCO4)CC3)ncn2)c1", + "CN(C)c1nc(N2CCOCC2)ncc1NC(=O)Nc1ccccc1", + "Cc1ncnc(N2CC3CN(c4cc(=O)n(C)c(=O)[nH]4)CC3C2)c1C", + "O=C(NCC1CCCO1)c1cn(-c2cc(N3CCSCC3)ncn2)cn1", + "O=C(Cn1ncn2nccc2c1=O)NC1CC(=O)N(C2CCCCC2)C1", + "Cc1ncnc(N2CC3CN(c4nc(C5CC5)ns4)CC3C2)c1C", + "CCc1nnc(C2CCN(c3cc(C)nc4cc(C)nn34)CC2)s1", + "CN(C)c1cccc(-c2nn3c(CN4CCCCC4)nnc3s2)c1", + "Cc1cc(N2CCN(c3nc(C)nc(C)c3C)CC2)n2ncnc2n1", + "CC(C)(C)c1ccc(N2CCN(c3ncnc4[nH]ncc34)CC2)nn1", + "CCNc1cc(C)nc(N2CCN(c3ncnc4[nH]ccc34)CC2)n1", + "Cc1nc2c(-c3cnc(N)nc3)nc(N3CCOCC3)nc2n1C(C)C", + "Cn1cc(-c2cnc(OC3CCN(CCn4nccn4)CC3)nc2)cn1", + "C(=N/Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1)\\c1ccccn1", + "CCSc1nc2ncc(-c3ccnc(N4CCN(C)CC4)n3)c(C)n2n1", + "C=C1CCC(OC(C)=O)C2(C)CC3OC(=O)C(C)=C3CC12", + "CC1CCN(C(=O)N2CCN(c3cc(Cl)ccc3Cl)CC2)CC1", + "CN1CCOC(C(=O)N2CCCN(c3ccc(Cl)c(Cl)c3)CC2)C1", + "O=C(NCC1(N2CCOCC2)CCSCC1)Nc1ccc(Cl)c(Cl)c1", + "Cc1ccc(OCCCCCc2c(C)n[nH]c2C)c(Cl)c1", + "CC(C)N(C(=O)COc1ccc(Cl)cc1C(N)=O)C1CCCC1", + "CCN1CCC2(CC1)OCCN2C(=O)c1ccc(OC)c(Cl)c1", + "CCOC(=O)C1CCN(C(=S)Nc2cc(OC)c(Cl)cc2OC)CC1", + "O=C(COc1ccc(Cl)cc1S(=O)(=O)NCC1CCCO1)N1CCOCC1", + "O=C(Cc1ccccc1Cl)N1CCCN(C2CCSC2)CC1", + "O=C(C1CCCN(Cc2ccccc2Cl)C1)N1CCSCC1", + "Cc1ccc(Cl)cc1N1CCN(Cc2nc(C(C)C)no2)CC1", + "CN(c1ncc(Cl)cn1)C1CCN(C(=O)C2CC=CCC2)CC1", + "CC(C)(C)CC(C)(C)NC(=O)c1cc(-n2cnnc2)ccc1Cl", + "CCN(CC)CCn1ncc(NCc2ccccc2)c(Cl)c1=O", + "O=C(CC1CCN(C(=O)Nc2cc(Cl)ccn2)CC1)N1CCCC1", + "Cc1cc(NC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)n(C(C)C)n1", + "CN(C)c1nc(OCCNC(=O)COc2ccccc2Cl)nc(N(C)C)n1", + "CC(C)(C)NC(=O)C1CCN(Cc2cccc(C(F)(F)F)c2)C1", + "CC(C)(C)NC(=O)C1CCN(Cc2ccc(OC(F)(F)F)cc2)C1", + "O=S(=O)(Cc1ccc(C(F)(F)F)cc1)NCC1CCN(S(=O)(=O)C2CC2)CC1", + "O=S(=O)(NCC1(N2CCSCC2)CCOCC1)c1ccccc1OC(F)(F)F", + "NC(=O)NCC1CCCN(C(=O)NCCc2ccccc2C(F)(F)F)C1", + "O=S(=O)(N1CCCCCC1)N1CCC(COc2ccc3nnc(C(F)(F)F)n3n2)C1", + "O=C(CCC1CCNCC1)NC1CC1c1cccc(F)c1", + "CCCCNC(=O)C1CCN(C(=O)c2ccccc2F)CC1", + "O=C(NC1CCCN(c2ccccc2F)C1)C1CCOCC1", + "COc1ccc(F)cc1CNC(=O)N1CCC2(CCC2)CC1", + "O=C(NC1CN(Cc2cccc(F)c2)CCC1CO)C1CC1", + "O=C(COc1ccccc1F)N1CCCN(C2CCSC2)CC1", + "COc1ccc(C(=O)N2CCCN(C3CCSC3)CC2)cc1F", + "O=C(COc1ccc(F)cc1)NC1CCN(C2CCOCC2)C1", + "COc1ccc(CN2CCOC(C(=O)N3CCCC3)C2)cc1F", + "CS(=O)(=O)N1CCCCC1C(=O)N1CCC(F)(c2ccccc2)C1", + "CC(C)CCOc1ccc(NC(=O)N2CCC(C(=O)O)C2)cc1F", + "O=C(CSc1ccc(F)cc1)N1CCCN(C2CCSC2)CC1", + "CCCc1cc(C(=O)NCC(c2cccc(F)c2)N(C)C)n[nH]1", + "COC1CCN(c2nnc(C(C)Oc3ccccc3F)n2C)CC1", + "CC(=O)N1CCCCC1C(=O)N1CCN(c2ccc(F)cn2)CC1", + "Cc1cc(CN2CCC(COc3nc(C)nc(C)c3F)CC2)on1", + "O=C1NCCCCC1NC(=O)N1CCC(Oc2ncccc2F)CC1", + "Cc1ncnc(N2CCN(Cc3c4c(nn3C)CCC4)CC2)c1F", + "CC(C)(C)c1cn(C2CC3CCC(C2)N3c2ncncc2F)nn1", + "CC(C)CN1CCN(C(=O)c2n[nH]nc2Nc2ccccc2F)CC1", + "CCCc1cc(C(=O)N2CCCC(c3nc(C)no3)C2)sc1C", + "NC(=O)NCC1CCCN(C(=O)C2CCSc3ccccc32)C1", + "CCOC(=O)C1=C(C)NC(SC)=NC1c1ccc(N(C)C)cc1", + "Cc1cccc(CS(=O)(=O)NCc2nn(C)c3c2CCCC3)c1", + "COc1ccc(-c2cnc(SCCNC(=O)C(C)(C)C)[nH]2)cc1", + "CC(C)(C)c1nc2ccccc2n1C1CN(S(=O)(=O)C2CC2)C1", + "Cc1ccc(S(=O)(=O)N2CCC(c3cncn3C)CC2)cc1C", + "CCCc1cnc2c(c1SC1CCCC1)c(=O)n(C)c(=O)n2C", + "Cc1ccc(OCCCC(=O)Nc2nnc(C(C)C)s2)c(C)c1", + "CCC(=O)Nc1cccc(NC(=S)NC(=O)C2CCCCC2)c1", + "Cc1sc(NC(=O)c2ccco2)c(CN2CCN(C)CC2)c1C", + "Cc1nn(C)c(C)c1C(=O)NCC1(c2ccsc2)CCOCC1", + "CCCCN1C(=O)C(CC(=O)NCC)SC1=Nc1ccccc1", + "CC1CN(CC(=O)Nc2sc3c(c2C#N)CCCC3)CC(C)O1", + "Cc1sc2nc(SCC(=O)N3CCCCCC3)n(C)c(=O)c2c1C", + "Cc1nc(C)c(CN(C)C2CN(S(=O)(=O)Cc3ccccc3)C2)s1", + "CCc1ccc(S(=O)(=O)N2CCC(c3nnc(CC)s3)CC2)cc1", + "Cn1nc(CN(C2CCCC2)S(=O)(=O)c2cccs2)cc1C1CC1", + "CCc1cccc2sc(N3CCC(N(C)S(=O)(=O)C4CC4)C3)nc12", + "CC(C)C(=O)Nc1cc(C(=O)N2CCOCC2C2CC2)ccn1", + "CC1(O)CCCN(C(=O)NC2CCN(c3ccccc3)C2=O)C1", + "COCC1(c2nc(Cc3ccc(OC)cc3)no2)CCNCC1", + "O=C(CNC(=O)C1(N2CCOCC2)CCC1)Nc1ccccc1", + "NC(=O)CN1CCN(C(=O)C2(c3ccccc3)CCCO2)CC1", + "O=C(NCc1cccc(O)c1)NC1CCN(C(=O)C2CC2)CC1", + "O=C(c1coc(C2CCCC2)n1)N1CCC(N2CCCC2=O)C1", + "COc1cc(C)cc(CNC(=O)NC2CC(=O)N(C3CC3)C2)c1", + "CNC(=O)c1cccc(NC(=O)C2(N3CCOCC3)CCC2)c1", + "CNc1ccccc1C(=O)N1CCN(C(=O)C2CCCO2)CC1", + "CN(C)C(=O)C1C[C@@H]2OCC[C@@H]2N1C(=O)CCc1cccnc1", + "CC(=O)N1CCN(c2cccc(C(=O)O)n2)CC12CCCCC2", + "CC(C)Cc1ncc(NC(=O)C2(C(=O)O)CC3(CCC3)C2)cn1", + "Cc1noc(-c2ccccc2)c1NC(=O)NC(C)(C)C(C)(C)O", + "CC(=O)NC1CCC(NCc2ccc3c(c2)oc(=O)n3C)CC1", + "CC[C@H](C)[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O", + "OC(CNC1CCCCC1)COc1ccc(-c2nnco2)cc1", + "CC1(C)Nc2ccccc2N(CCC(=O)N2CCOCC2)C1=O", + "CCC1(CC)NC(=O)N(CC(=O)Nc2cc(C)cc(C)c2)C1=O", + "CNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C", + "CCC(=O)Nc1ccc(C(=O)NNC(=O)C2CCCCC2)cc1", + "COc1cncc(OC2CCCN(C(=O)C3CC=CCC3)C2)n1", + "COCC(=O)NC1CC(CO)N(Cc2c[nH]c3ccccc23)C1", + "N#Cc1ccnc(OCC2CCN(CC3COCCO3)CC2)c1", + "Cc1ccc(C(=O)N2CCN(C(=O)N3CCOCC3)CC2)cc1", + "Cc1ccc(N2C(=O)CC(NCCN3CCOCC3)C2=O)cc1", + "CCOCC(=O)N(Cc1ccco1)Cc1nn(C)c2c1CCC2", + "COc1ccc(-c2noc(CN3CCC(C)CC3)n2)cc1OC", + "Cc1ccc(C(C)C)c(OCc2nnc3n2CCS(=O)(=O)CC3)c1", + "Cn1cc(S(=O)(=O)N(CCO)c2ccccc2)c(C2CCCC2)n1", + "Cc1nn(C)c(C)c1S(=O)(=O)N1CCC(c2ccc(O)cc2)CC1", + "Cc1ccccc1CSc1nnc(CCNC(=O)OC(C)(C)C)o1", + "CCn1nc(C)c(S(=O)(=O)NCC2Cc3ccccc3CO2)c1C", + "CC(C)(C)c1ccc(S(=O)(=O)Nc2cnn(C3CCOC3)c2)cc1", + "Cc1cc(C)c(C)c(S(=O)(=O)Nc2cnn(C3CCOC3)c2)c1C", + "CN1c2ccccc2N(C2CCN(C(=O)C3CCC3)CC2)S1(=O)=O", + "COC(=O)c1nc(NC(=O)CCCn2cccc2)sc1CC(C)C", + "CCOC(=O)CCC(=O)NCCn1nc(C)c(-c2ccsc2)c1C", + "CC(C)(C)C(=O)NC(=S)Nc1ccc(C(=O)N2CCOCC2)cc1", + "CCCS(=O)(=O)N1CCCn2nc(-c3cccc(OC)c3)cc2C1", + "Cc1ccc(C)c(S(=O)(=O)Nc2cnn(CC3CCOCC3)c2)c1", + "Cc1cc(NC(=O)CCCS(=O)(=O)c2ccccc2)n(C(C)C)n1", + "CCOc1ccccc1S(=O)(=O)N1CCCC(c2cnn(C)c2)C1", + "CCN=C1SC(C(=O)Nc2cccc(OCC)c2)CC(=O)N1CC", + "CC1(C)Cc2cc(S(=O)(=O)NCc3nnc(C(C)(C)C)s3)ccc2O1", + "Cc1oc2ccccc2c1CNC(=O)N1CCC(CS(N)(=O)=O)CC1", + "CC1CCN(S(=O)(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)CC1", + "CCc1nn(C)c(CC)c1S(=O)(=O)NC(C(=O)O)c1cccc(C)c1", + "CSCC[C@H](NC(=O)N1c2ccccc2NC(=O)[C@@H]1C(C)C)C(=O)O", + "O=S(=O)(CCOc1ccccc1)Nc1cnn(CC2CCCCO2)c1", + "COCc1ccccc1S(=O)(=O)N1CCC(C2(C)NC(=O)NC2=O)CC1", + "COc1ccc(-c2c(C)noc2NC(C)=O)cc1S(=O)(=O)NC(C)(C)C", + "COC(=O)N1CCc2ccccc2C1C(=O)N1CCN(S(C)(=O)=O)CC1", + "COc1ccc(OC)c(N2C(SCC(=O)N(C)C)=NC3CS(=O)(=O)CC32)c1", + "COC(=O)C(CC(C)C)NC(=O)CCNC(=O)c1ccc([N+](=O)[O-])cc1", + "COc1ccc(N2C(=O)CCC2=O)cc1S(=O)(=O)NCCN1CCOCC1", + "N[C@@H](CCC(=O)N[C@@H](CSCc1ccc(O)cc1)C(=O)NCC(=O)O)C(=O)O", + "CCSCc1cccc(NC(=O)c2cc(C(C)C)n(C)n2)c1", + "Cc1cc(C)c2nc(NC(=O)CN3CCCCCC3)sc2c1", + "CCc1nc(-n2cccc2)sc1C(=O)NC1CCC(C)CC1", + "CC(C)(C)Cc1nnc(NC(=O)CCCc2ccccc2)s1", + "O=C(NCCCNC1CCCCC1)c1nc2ccccc2s1", + "CCCCCCc1nnc(NC(=O)CCc2ccccc2)s1", + "CC1CN(c2ncnc3sc4c(c23)CCCCC4)CC(C)O1", + "CCCC(=O)N1CCN(c2nc3cc(C)cc(C)c3s2)CC1", + "N#Cc1c(NC(=O)CN2CCCCC2)sc2c1CCCCC2", + "CCc1cnc(OC2CCN(Cc3sccc3C)CC2)nc1", + "COc1ccccc1N1CCN(Cc2sc(C)nc2C)CC1", + "Cc1cc2nc(SCC(=O)N3CCCCCC3)[nH]c2cc1C", + "CCSc1nc(N2CCOCC2)c2c(c1C#N)CC(C)(C)SC2", + "CN(C)c1ccc(NC(=O)CSc2nc(C(C)(C)C)cs2)cc1", + "CN(c1ncnc2sc3c(c12)CCCC3)C1CCCCC1", + "Cc1nc(C)c(CN2CCN(Cc3ccccc3)CC2)s1", + "CC1CCc2c(sc3ncnc(N4CCCCCC4)c23)C1", + "Cc1nc(N2CCCCC2)c2c3c(sc2n1)CC(C)CC3", + "CCOc1cc(N2CCCN(c3ccccn3)CC2)nc(C)n1", + "Cn1ncc2c(N3CCC(C(=O)N4CCCC4)CC3)ccnc21", + "CN1CCN(c2nc3ccccc3nc2N2CCOCC2)CC1", + "Cn1c(Cc2ccccn2)nnc1N1CCC2(CCOCC2)C1", + "Cc1ccc(C2CCN(C(=O)Nc3nc(C)n(C)n3)C2)c(C)c1", + "CN(c1cc(-c2nc(C3(N)CCC3)no2)ccn1)C1CCCC1", + "CN(C)c1ccnc(C(=O)N2CCCCC2c2ccnn2C)c1", + "Cc1cnc(NCc2ccnc(N3CCOC(C)C3)c2)nc1C", + "Cc1cccc(N2CCN(C(=O)Nc3cnn(C)c3)CC2)c1C", + "CCNCc1nc2c(N)nc3ccccc3c2n1CC(C)(C)O", + "CCCCN(C)c1ncc(C(=O)NCc2ccccc2)c(N)n1", + "CCc1cnc(N2CCC(COc3ccc(C)nn3)CC2)nc1", + "Cc1cc(N2CCC(COc3ncnc(C)c3C)CC2)ncn1", + "Cc1nc(C2CC2)nc(N2CCN(Cc3cocn3)CC2)c1C", + "Cc1ccc(-n2nnnc2CNC(=O)CCC2CCCC2)cc1", + "CC(C)(C)c1ccc(NC(=O)N2CC(Cn3ccnn3)C2)cc1", + "Cc1cc(N2CCN(Cc3cnoc3C)CC2)nc(C2CC2)n1", + "Cc1cnc(OC2CCN(c3ccnc(C(C)C)n3)CC2)nc1", + "CC(C)(C)c1ccc(OCC2CCN(c3cnccn3)C2)nn1", + "CC(C)c1ccc(-n2nnc(C(=O)NC3CCCC3)c2N)cc1", + "Cc1cnn(C2CC3CCC(C2)N3C(=O)c2cc(C)n(C)n2)c1", + "Cn1nc(C2CCCOC2)cc1NC(=O)c1cnc2n1CCCC2", + "Cc1c([C@H]2OCC[C@@H]2NC(=O)c2ccnc(N(C)C)c2)cnn1C", + "COCC1(C)CCN(C(=O)Nc2ccc(-n3cccn3)nc2)CC1", + "O=C(N[C@@H]1CC(Cn2cccn2)C[C@H]1O)c1[nH]ncc1C1CCC1", + "Cc1nc2n(n1)CCN(C(=O)NCc1ccc(C(C)(C)O)cc1)C2", + "CC(=O)NCC1CCCN(Cc2noc(-c3cncc(C)c3)n2)C1", + "CCC(CC(=O)N1CCC(O)(c2nn[nH]n2)CC1)c1ccccc1", + "CC(C)n1ccc(C(=O)N(C)c2ccc(N3CCOCC3)nc2)n1", + "COc1ccc(-c2cn(CC(=O)NC3CCCCCC3)nn2)cn1", + "CNC(=O)C1(c2nc(-c3ccc(NC(C)(C)C)cn3)no2)CCC1", + "COc1cccc(C(C)N2CCN(C(=O)c3cnnn3C)CC2)c1", + "COc1cc(NC(=O)[C@@H](N)CCCN=C(N)N)cc2ccccc12", + "CC(C)(C)NC(=O)N1CCN(C(=O)c2cnn3ccccc23)CC1", + "CN1CCN(c2ncc3c(=O)n(CC4CCCO4)ccc3n2)CC1", + "CCOc1ccc(CN2CCC(NC(=O)c3ccnn3C)C2)cn1", + "CCc1cnc(N2CCC(N3CC(=O)N(C4CC4)C3=O)CC2)nc1", + "CCCn1cnnc1C1CCCCN1C(=O)c1ccc(OC)nc1", + "CC(C)c1nnc(C2CCN(CC(=O)Nc3cccnc3)CC2)o1", + "CCOc1ccccc1NC(=O)NCc1cc(C)nc(N(C)C)n1", + "CC(Oc1ccccc1)C(=O)NCc1nnnn1C1CCCCC1", + "Cc1cc(C)n(CCNC(=O)C(C)n2nc3c(cc2=O)CCC3)n1", + "CCCn1cnnc1C1CCN(C(=O)c2ccc(OC)nc2)CC1", + "Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1csc(C(C)(C)C)n1", + "Cc1nn(CCNS(=O)(=O)c2c(C)nn(C)c2C)c(C)c1-c1ccsc1", + "Cc1nn(C)c(=O)c(C(=O)Nc2cc(C3CCCOC3)nn2C)c1C", + "Cc1cc2nccc(NC(=O)N3CC(C)OC4(CCOCC4)C3)n2n1", + "COc1cc(OC)nc(NCc2ccnc(N3CCCC(O)C3)c2)n1", + "COCC(=O)N1CCN(C(=O)c2cnc3c(cnn3C(C)C)c2)CC1", + "Cn1nccc1-c1cncc(CNC(=O)OCCN2CCOCC2)c1", + "CCc1nc(C2CCN(C(=O)c3ccc(OC)nc3OC)CC2)n[nH]1", + "COc1cc(NC(=O)Nc2c(C)nc(N(C)C)nc2C)cc(OC)c1", + "COc1cncc(OC2CCCN(C(=O)c3c(C)nn(C)c3C)C2)n1", + "CCOc1ccccc1NC(=O)N1CCC(n2cc(COC)nn2)C1", + "Cn1cc(-c2cnc(OC3CCN(C4COCC4O)CC3)nc2)cn1", + "Cn1cc(-c2cc(CNC(=O)OCCN3CCOCC3)ccn2)cn1", + "Cc1cc(N2CCOC(C(=O)N3CCOCC3)C2)n2nc(C)cc2n1", + "CCn1cnnc1C1CCCCN1C(=O)c1ccc(OC)nc1OC", + "CCCOc1nccnc1N1CCC(NC(=O)NCc2ccco2)C1", + "CC(C)(C)OC(=O)N1CCCC(Cc2nc(-c3cnccn3)no2)C1", + "Cc1ccnc(OCC23CCCC2CN(S(=O)(=O)c2cnn(C)c2)C3)n1", + "CC(=O)N(CC1CCCO1)c1nc(C)c(C(=O)NCCc2cnc[nH]2)s1", + "CCn1cnc(S(=O)(=O)N2CCC(C(=O)Nc3ncccc3C)CC2)c1", + "Cn1c(=O)c2nc(CCC(=O)NC3CCCCC3)c(=O)[nH]c2n(C)c1=O", + "CCOC(=O)NC1CCN(C(=O)c2cc(C)nc3c2c(=O)[nH]n3C)CC1", + "CC(C)c1cc(NC(=O)C(=O)Nc2cc(C3CCCOC3)nn2C)no1", + "Cc1sc(-c2nnc(C(=O)N3CCCC3)o2)cc1S(=O)(=O)N1CCN(C)CC1", + "CCNc1nccc(N2CCN(c3ccnc(C4CC4)n3)CC2)n1", + "CC(C)c1n[nH]c(CN2CCN(c3cccc4[nH]c(=O)[nH]c34)CC2)n1", + "CCn1cnc2c(N3CCN(Cc4c(C)noc4C)CC3)ncnc21", + "Cc1cc(C)c(NC(=O)C2CC3CCC2C3)c(C)c1", + "CCCCCCCc1cc(=O)c2ccccc2n1C", + "CC1(C)C[C@@H]1C(=O)NC[C@H]1CC[C@H](c2ccccc2)O1", + "CC(C)(O)C1CCCN1C(=O)[C@@H]1C[C@H]1c1ccccc1", + "CC1(O)CCCN(C(=O)c2ccc3c(c2)CCCC3)C1", + "O=C(C1CC=CCC1)N(Cc1cccs1)C1CCOCC1", + "Cc1ccc(S(=O)(=O)NC[Si](C)(C)Cc2ccccc2)cc1", + "COCc1ccc(C(=O)NC23CC4CC(CC(C4)C2)C3)o1", + "CCOc1cc(C(=O)N2CCC3(CCO3)CC2)ccc1C", + "CCOc1ccccc1C(=O)N1CCOC2CCCCC21", + "COC(=O)C1(CN2Cc3ccccc3OC(C)(C)C2)CC1", + "CN1[C@@H]2CC[C@H]1CC(OC(=O)C(CO)c1ccccc1)C2", + "CN1[C@@H]2CC[C@H]1CC(OC(=O)[C@H](CO)c1ccccc1)C2", + "CN1C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2", + "COc1cc2c(cc1OC)C(=O)C(CC1CCNCC1)C2", + "O=C(CCCCc1ccc2c(c1)OCO2)N1CCCCC1", + "COc1ccc2c3c1O[C@H]1C[C@@H](O)CC[C@@]31CCN(C)C2", + "CC1(C)c2ccccc2CCN1C(=O)C1CCS(=O)(=O)CC1", + "CC1CCc2c(sc(NC(=O)C3CC3)c2C(=O)OC(C)C)C1", + "CCc1c(C)sc(NC(=O)C2CC3CCC2C3)c1C(=O)OC", + "CN(c1ccccc1)S(=O)(=O)CC12CCC(CC1=O)C2(C)C", + "Cc1ccccc1C(=O)N1CC(S(=O)(=O)C2CCCCC2)C1", + "Cc1cccc(CC(=O)N2C3CCC2CC(S(C)(=O)=O)C3)c1", + "COc1ccc(OC)c(C2SCC(=O)N2C2CCCCC2)c1", + "COc1cc(CNC(C)(C)CO)ccc1OCc1cccs1", + "CCOC(=O)c1c(NC(=O)C2CC2)sc2c1CCC(CC)C2", + "COc1cc(C)c(C)cc1S(=O)(=O)NCC(C)(C)c1ccsc1", + "CCCN(Cc1ccc(C)cc1)C(=O)C1CCC(C(=O)O)O1", + "CC[C@H]1OCC[C@@H]1C(=O)N[C@H]1CCOc2ccc(OC)cc21", + "CC1(C)OCCC1CNC(=O)c1ccccc1CCC(=O)O", + "CC(C)(C(=O)NC1CCOCC1)c1ccc2c(c1)OCCO2", + "CN1C2CC(OC(=O)C(CO)c3ccccc3)CC1C(O)C2", + "CN1[C@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@@H]1[C@@H](O)C2", + "COc1ccc(C(=O)N2CCOC3CCCCC32)cc1OC", + "CCOC(=O)[C@H]1CC[C@H](C(=O)OCC)N1Cc1ccccc1", + "CCOC(=O)C1CCN(C(=O)Cc2ccc(OC)cc2)CC1", + "CC(Oc1ccccc1)C(=O)N1CC(OCC2CCOC2)C1", + "COC(=O)[C@@H](NC(=O)OCc1ccccc1)C1CCCCC1", + "CCS(=O)(=O)c1ccc(CC(=O)NC2(C(=O)O)CCCCC2)cc1", + "CCCc1cc(C(=O)OC)c(NC(=O)C2CCCCC2C(=O)O)s1", + "CCC(O)(C(=O)OCc1ccccc1NC(=O)CCC(=O)O)C(C)O", + "COc1ccc([C@H]2OC[C@H]3O[C@@H](O[C@H]4[C@@H]2NC[C@@H]4O)[C@H](O)[C@H]3O)cc1", + "CC1(C)CC(NC(=O)C(=O)Nc2ccc(Br)cc2)CC(C)(C)N1", + "CC1CC(NC(=O)Cc2ccc(Br)cc2)CC(C)(C)C1", + "COc1ccc(Cl)cc1NC(=O)NC1CC2CCCC(C1)N2C", + "CC1(C)CC(NC(=O)C(=O)Nc2ccc(Cl)cc2)CC(C)(C)N1", + "O=C(NCc1ccc(Cl)cc1)NC1CCN(C2CCOCC2)C1", + "Cn1cc(CN[C@@H]2CC(Cn3cc(Cl)cn3)C[C@H]2O)c(C2CC2)n1", + "CCOCCCNC(=O)C1CCN(c2nnc3c(Cl)cccn23)CC1", + "CC(NC(=O)C(N)CC1CCCCC1)c1ccc(F)c(F)c1", + "CCC1(CO)CCN(C(=O)N[C@H](C)c2ccc(F)cc2F)CC1", + "CN1CCCC1CNC(=O)NC1CCN(c2ccc(F)cc2F)C1", + "Cc1c(F)cccc1NC(=O)N1CCC(CN2CCCC2)C1", + "CC1CCN(C(=O)N2CCN(c3ccc(F)cc3)CC2)CC1", + "CCOc1ccc(CNC(=O)N2CCCC(C(=O)NC)C2)cc1F", + "COCCN1CCC(NC(=O)C(=O)Nc2ccc(C)cc2F)CC1", + "CCC(CO)N1CCN(C(=O)c2cc(NC(C)=O)ccc2F)CC1", + "O=C(CN1CCN(C(=O)Nc2ccc(F)cn2)CC1)N1CCCCC1", + "CC(C)(C)CC(=O)N(Cc1ccccc1F)C1CCS(=O)(=O)C1", + "O=C(N[C@H]1C[C@@H]1c1ccsc1)N1CCC(OC2CCC2)CC1", + "CCCCN(CCCC)S(=O)(=O)c1cccc2cccnc12", + "O=S(=O)(c1ccc2c(c1)CCCC2)N1CC(N2CCCC2)C1", + "O=S(=O)(c1ccccc1)N1CCN(CC2CC=CCC2)CC1", + "NC(=O)c1c(NC(=O)CCC2CCCC2)sc2c1CCCC2", + "CC(C)(C)c1ccc(C(=O)NC(=S)NCC2CCCO2)cc1", + "CCOC(=O)C1CCCN(C(=S)Nc2cc(C)cc(C)c2)C1", + "CCOC(=O)C1CCN(C(=S)NCCc2ccccc2)CC1", + "COc1cc(=O)[nH]cc1C(=O)N1CCCC1C1CCCCC1", + "CC(O)(CC(=O)N1CCC(Oc2ccccn2)CC1)C1CC1", + "O=C(CCC1CCNC1)NCCc1ccc2c(c1)OCCO2", + "Cc1occc1C(=O)N1CCC(CC(=O)N2CCCC2)CC1", + "CC1CCOCCN1C(=O)Nc1cccc2c1OC(C)(C)C2", + "Cc1cc(C(=O)N2CCN(C3CCOCC3)CC2)ccc1O", + "CCC(NC(=O)C1CCCNC1)c1ccc2c(c1)OCCO2", + "COc1cccc(N2CC3CC2CN3C(=O)OC(C)(C)C)c1", + "Cc1ccc(NC(=O)N2CCOC3(CCOCC3)C2)cc1C", + "CCN1CCOC(CC(=O)Nc2ccc(C(C)C)cc2)C1=O", + "COc1ccccc1N1CC2CC1CN2C(=O)OC(C)(C)C", + "CC(C)N1CCC(CNC(=O)c2ccc3c(c2)OCO3)CC1", + "CC(C)(C)C(=O)NCC(=O)N1CCOC(c2ccccc2)C1", + "O=C(CCC1CCCC1)N1CCN(C(=O)c2ccco2)CC1", + "CC(c1ccccc1)N1CCOC(C(=O)N2CCOCC2)C1", + "COc1ccc(CNC(=O)NC2CCC23CCOCC3)cc1", + "COCCNC(=O)c1cccc(NC(=O)C2CCCCC2)c1", + "COc1cc(CN2CCN(C(=O)C3CC3)CC2)cc(OC)c1", + "O=C(NC1CCS(=O)(=O)C1)N1CCC(Cc2ccccc2)CC1", + "CC(C)c1ccccc1CNC(=O)N1C[C@@H]2CCS(=O)(=O)[C@@H]2C1", + "O=C(NC(c1ccccc1)C1CCCC1)N1CCS(=O)(=O)CC1", + "CS(=O)(=O)c1ccccc1CCNC(=O)[C@]12CCC[C@H]1NCC2", + "CC(=O)NCc1ccc(S(=O)(=O)N2CC3(CCCCC3)C2)cc1", + "CCCCOc1cc(C)c(C(C)C)cc1S(=O)(=O)n1ccnc1", + "CCN(CC)CCOC(=O)CC1(C)Sc2ccccc2NC1=O", + "CC(C)(C)C(=O)NC(=S)Nc1ccc(OCC2CCCO2)cc1", + "CCOC(=O)N1CCN(C(=O)C2(c3cccs3)CCCC2)CC1", + "CCC(=O)N1CCc2cc(C)c(S(=O)(=O)NC3CCCC3)cc21", + "COC(=O)c1c(NC(=O)CNC2CCCCC2)sc2c1CCC2", + "CCS(=O)(=O)N1CCCc2ccc(NC(=O)C3CCCC3)cc21", + "CC1CCCCC1NC(=O)C1COCC(=O)N1Cc1cccs1", + "CCOC(=O)c1c(NC(=S)N2CCOCC2)sc2c1C(C)CCC2", + "CC1CCOCCN1C(=O)c1coc2c1C(=O)NCC(C)(C)C2", + "CC(C)CCOC1CCN(C(=O)c2ccc(C(=O)O)cn2)CC1", + "CC(C)c1ccoc1C(=O)N1CCN(C(=O)C2CCCO2)CC1", + "O=C(NCCc1ccc2c(c1)OCCO2)N1CCCC(CO)C1", + "CN(CC1CCCO1)C(=O)C1CCN(C(=O)c2ccoc2)CC1", + "C=CCc1cc(C(=O)NCCCC(=O)NC)cc(OC)c1OC", + "COc1ccc(COCC(=O)N2CCCC2C(=O)N(C)C)cc1", + "CCc1ccccc1NC(=O)CC(NCC1CCCO1)C(=O)O", + "COc1ccc(NC(=O)C2CCCN2C(=O)OC(C)(C)C)cc1", + "CC(C)C(=O)NCC(c1ccc2c(c1)OCO2)N1CCOCC1", + "CCOc1ccc(NC(=O)CC(C(=O)O)N2CCCCC2)cc1", + "COc1cc(CN2CCOC(C(=O)NC3CC3)C2)cc(OC)c1", + "CN(C)C(=O)c1ccc(S(=O)(=O)NC(=O)C2C(C)(C)C2(C)C)cc1", + "O=C(NCC1CCCO1)C1CCCCN1S(=O)(=O)c1ccccc1", + "CCOC(=O)c1c(NC(=O)CN(CC)CC)sc2c1CCCC2=O", + "COc1ccc(NC(=O)N2CC(OCC3CCOC3)C2)c(OC)c1", + "COCCN1CC(C(=O)NCc2cc(OC)ccc2OC)CC1=O", + "COC(=O)CCCNC(=O)c1ccc(OCC2CCOCC2)nc1", + "COC(=O)N1CCC(CNC(=O)COc2cccc(OC)c2)CC1", + "COC(=O)C(NC(=O)c1ccnc(OC2CCOCC2)c1)C(C)C", + "Cc1cc(S(=O)(=O)N2CCC3OCCN(C)C3C2)cc(C(=O)O)c1C", + "COc1cc(OC)cc(C(=O)N2CCN(C3CCS(=O)(=O)C3)CC2)c1", + "COC(=O)C(C)NC(=O)C(CCSC)NC(=O)OCc1ccccc1", + "COC(=O)C(CCSC)NC(=O)CCNC(=O)c1cccc(OC)c1", + "COc1ccc(C(=O)NCCC(=O)NC(CCSC)C(=O)O)cc1OC", + "CC(CC(=O)N1CCC(c2ccnn2C)CC1)n1cccc1", + "Cc1nc(N2CCC[C@@H](CN3CCOCC3)C2)ccc1C#N", + "CC(NC(=O)N1Cc2cccnc2N2CCC[C@H]2C1)C1CC1", + "COCC1(CNc2nc3ccccc3nc2C)CCNCC1", + "Cc1ccc(C(C)N(C)C(=O)NCc2cc(C)nn2C)cc1", + "Cc1ccc2c(c1)nc(CNC(=O)NCC1CCCC1)n2C", + "CC(C)N1CCC(N(C)C(=O)c2cnc3[nH]ccc3c2)CC1", + "CCCc1ccc(C(=O)NC(Cn2ccnn2)C(C)C)cc1", + "CC(C)c1nc2c(NC(=O)CC3CCCCC3)cccn2n1", + "CC(C)(C)c1cc(C(=O)NC2CCCCC2)nc2ccnn12", + "Cc1cc(C)c(C#N)c(N2CCC(C(=O)NC(C)(C)C)C2)n1", + "Cc1cc(N2CC3CN(C(=O)C4CCCC4)CC3C2)ncn1", + "Cc1cccc(OCC2CCCN(CCn3cccn3)C2)n1", + "Cc1nc(C2CCC2)cc(N2CCN(C(=O)C3CC3)CC2)n1", + "COc1ccccc1N1CCN(CCn2cc(C)cn2)CC1", + "CC(C)(C)c1nc(CC(=O)Nc2nc(CN3CCOCC3)cs2)cs1", + "CC(C)(C)c1cnc(CSc2cnc(NC(=O)C3CCNCC3)s2)o1", + "O=C1CC2(CCN(C(=O)CCc3nnc(C4CCCC4)o3)C2)CN1", + "O=C(NC1CCC(O)CC1)N1CCN(C(=O)c2ccccn2)CC1", + "CN(C)C(=O)c1ccc(CNC(=O)NC2CCCCNC2=O)cc1", + "COc1cncc(C(=O)NC2CN(C3CCCN(C)C3=O)C2)c1C", + "CC(=O)NCC1CCn2ncc(C(=O)N3CCOCC34CC4)c2C1", + "Cc1ccccc1OCC(O)Cn1cc(C(N)C2CCCO2)nn1", + "C[C@@H]1CC(=O)c2ncnc(N3CCN(C(=O)OC(C)(C)C)CC3)c21", + "CC(C)(C)OC(=O)N1CCC(COc2ccc3nccn3n2)CC1", + "CC(C(=O)NCCCN1CCCC1=O)n1nc2c(cc1=O)CCC2", + "CN(CC(=O)N1CCCC(C(=O)O)C1)C(=O)C1CC1c1cnn(C)c1", + "CCOC(=O)N1CCC(NC(=O)Cn2nc(C3CC3)ccc2=O)CC1", + "CCOC(=O)N1CCN(C(=O)C2CCc3nn(C)c(=O)cc3C2)CC1", + "CCc1nc(CN2CCCCC2c2nnc(C3CCC3)o2)cs1", + "Cc1cc(C(=O)NCC2CCN(Cc3cccs3)CC2)n(C)n1", + "CC(C)(C)NC(=O)CN1CCN(c2nsc3ccccc23)CC1", + "CCc1cc2c(N3CCC(C(=O)NC(C)(C)C)C3)ncnc2s1", + "Cc1cc(C)n(CCN2CCN(C(=O)Cc3cccs3)CC2)n1", + "CCCc1nnsc1C(=O)NCCN1CCC(c2cccs2)CC1", + "Cc1ccc(-c2nnc(SCCN3CCCCC3)n2C)cc1", + "CC1CN(C)CCC1N(C)C(=O)Nc1cnn(-c2ccccc2)n1", + "CC(C)n1cc(C(=O)N2CCC(N(C)c3cccnn3)CC2)cn1", + "Cn1nc2c(c1C(=O)N1CCCC(Cn3ccnn3)C1)CCCC2", + "Cc1cc(N2CCN(C(=O)c3ccnn3C)CC2)nc(C(C)C)n1", + "CC1CCCC1NC(=O)N1CCC(Nc2ccc3nccn3n2)C1", + "CC(=O)N1CCN(c2ncnc3c2cnn3C)CC12CCCCC2", + "Cc1cc(C)nc(-n2nccc2NC(=O)N2CC(C)CC2(C)C)n1", + "Cc1ccc(N2CC3CN(Cc4nc(C(C)C)no4)CC3C2)nn1", + "Cc1cnc(OCC2CCCN(Cc3nnc4n3CCC4)C2)nc1", + "Cc1cc(C)nc(N2CCC(C(=O)NCCn3cccn3)CC2)n1", + "CCn1nccc1C(=O)N1CCCCC1c1nncn1CC1CC1", + "COCCC1(NC(=O)NCc2nc(-c3ccccn3)n[nH]2)CCCC1", + "Cn1cc(-c2cncc(N3CCN(C(=O)OC(C)(C)C)CC3)n2)cn1", + "Cc1nn(C)c(C)c1C(=O)N1CCC(Oc2ccc(N(C)C)nn2)C1", + "Cc1nc(-n2nc(C3CC3)cc2NC(=O)NC(C)(C)C)[nH]c(=O)c1C", + "CC(C)c1noc(CN2CCN(c3nc(C4CC4)cc(=O)[nH]3)CC2)n1", + "CCOc1nccnc1NC1CCN(C(=O)c2ccnn2CC)CC1", + "CCc1c(C)ncnc1N1CCN(c2cc(=O)n(C)c(=O)n2C)CC1", + "Cc1nnc(SCC(=O)Nc2ccccc2N2CCN(S(C)(=O)=O)CC2)n1C", + "Cn1cncc1C[C@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(N)=O", + "CC(C)(C)c1nc2c(c(N3CCN(c4cnsn4)CC3)n1)CCC2", + "Cc1nc(CN2CCN(c3nccc(N4CCCC4)n3)CC2)cs1", + "COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1C(=O)C[C@@H]2C", + "COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C2C1C(=O)C[C@H]2C", + "C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC=O", + "C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OC)C1CC=O", + "COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(C)CC(=O)C12O", + "COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2C(C)CC(=O)[C@]12O", + "Cc1occc(=O)c1O[C@@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O", + "CCCCCCCC(=O)/C=C/c1ccc(O)c(OC)c1", + "COc1cc(O)cc2c1C(=O)OC(C)CCCCCCC2", + "C=C1C(=O)O[C@@H]2CC(C)=C([C@@H](C)CCCOC(C)=O)[C@@H](O)[C@H]12", + "C/C=C(\\C)C(=O)O[C@H]1C=C(CO)C(=O)[C@H](OC(C)=O)[C@H]1C(C)C", + "OCC(CNCC(O)c1ccc(F)c(Br)c1)CC1CCCC1", + "Cc1cc(NC(=O)C(C)N2CCCC(C(C)O)C2)ccc1Br", + "O=S(=O)(Cc1ccccc1Cl)NCC1(N2CCSCC2)CCOCC1", + "CCN(CC)c1nc(Nc2ccc(Cl)cc2)nc(N(CC)CC)n1", + "CCCC(CCC)C(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1", + "CC(CN1CCN(C)CC1)NC(=O)NCc1cccc(C(F)(F)F)c1", + "CC(C)(C)c1ccc(N2CC3CN(S(=O)(=O)CCC(F)(F)F)CC3C2)nn1", + "Cc1cc(C(=O)N(C)[C@H](CN2CC(O)C2)C(C)C)ccc1F", + "Nc1ccc(N2CCN([C@@H]3C[C@H]4CC[C@@H]3C4)CC2)cc1", + "O=C(Nc1ccncc1)N1CCCC1CC1CCCCC1", + "O[C@@H]1C[C@H]2CN(CC3CCCC3)Cc3cccnc3N2C1", + "CN(Cc1nccn1C)C(=O)C12CC3CC(CC(C3)C1)C2", + "CC(C)CN1CCN(CCOc2cccc(C#N)c2)CC1", + "CC(C)Oc1ccc(-c2c[nH]cc2CN(C)CCN)cc1", + "Cn1cccc1C(=O)N1CCC(C(=O)N2CCCCC2)CC1", + "COc1cc(C)cnc1C(=O)NCC1CCN(C2CC2)CC1", + "CN1CCN(C(=O)NC2CCC(O)CC2)Cc2ccccc21", + "CCC(CC)n1nc(C(=O)N(C)Cc2ccc(C)o2)cc1C", + "CCn1nc2c(c1C(=O)NCC=CC1CC1)C[C@H](C)O[C@@H]2C", + "COc1ccncc1CNC(=O)N[C@@H]1C[C@H]1C1CCCCC1", + "COC1CCN(C(=O)Nc2cccc(C3CC3)n2)CC1(C)C", + "Cn1nccc1[C@@H]1OCC[C@H]1CN1CC2CC3CC2C1C3O", + "Cc1cncc(CNC(=O)N2CCCC3(CCOCC3)C2)c1", + "CC(O)CCNC(=O)Nc1ccccc1N1CC2CCC1C2", + "CC(NC(=O)N1CCCC1Cc1ccccc1)C(=O)N(C)C", + "N#C[C@@H]1CCCN1C(=O)CNC12CC3CC(CC(O)(C3)C1)C2", + "O=C(CCC1CCCC1)N1CCCC(Oc2cnccn2)C1", + "CN(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCCCC1", + "Cc1cnc(OCC23CCCC2CN(C(=O)C(C)C)C3)nc1", + "Cc1cc(N2CCC(CNC(=O)C3CCOC3)CC2)ccn1", + "CCCOc1ccc(/C=N/NC(=O)CN2CCCCC2)cc1", + "CN(C)CCCNCCCNc1cc(=O)oc2ccccc12", + "Cc1ccc(N2CCN(C(=O)N3CCOCC3)CC2)c(C)c1", + "NC(=O)CCN(Cc1ccccc1)C(=O)NC1CCCCC1", + "Cc1cnccc1OCC1CCN(C2CCCNC2=O)CC1", + "CC(C)CC1C(=O)NCCN1C(=O)c1cc(C(C)C)[nH]c(=O)c1", + "CC(=O)N1CCC(NC(=O)NC(C)Cc2ccc(O)cc2)CC1", + "CCCc1occc1C(=O)N1CCC(N2CCCNC2=O)CC1", + "O=C(c1cnc2n1CCCC2)N1CCOC2(CCOCC2)CC1", + "CCc1n[nH]c(=O)c(CNC(=O)C2CC23CCOCC3)c1CC", + "CCc1cc(C(=O)N(CC(=O)NC)CC2CCC2)cn(C)c1=O", + "COC(=O)C1c2cn[nH]c2CN1C(=O)CCC1CCCCCC1", + "CCCNC(=O)c1cccc(NC(=O)N2CCOCC(C)C2)c1", + "COC(C)C(=O)Nc1cccc(NC(=O)CCC2CCNC2)c1", + "COCc1ccccc1CNC(=O)N1CCCN(C(C)=O)CC1", + "Cc1cnccc1OCC1CCN(C(=O)N2CCOCC2)CC1", + "COc1nccnc1OC1CCN(C(=O)CCC2CCCC2)C1", + "O=C(NCC1(N2CCOCC2)CCC1)c1noc2c1CCCC2", + "CCCC(=O)Nc1cc(C(=O)N2CCCCCC2)cn(C)c1=O", + "CN1CCC(NC(=O)c2ccnc(OC3CCOCC3)c2)CC1", + "COc1ccccc1C(CNC(=O)NC1CC1)N1CCOCC1", + "O=C(c1noc2c1CCCC2)N1CCCN(C2CCOC2)CC1", + "CC(C)(C)OC(=O)N1CCCC1Cn1nc(C2CC2)ccc1=O", + "CC(C)Cc1csc(-c2csc(S(=O)(=O)NCCN3CCOCC3)c2)n1", + "Cc1c(NC(=O)C(C)N2CCCC(C(C)O)C2)cccc1[N+](=O)[O-]", + "O=C(NC1CCC(O)CC1)NC1CCN(C(=O)c2ccco2)CC1", + "CC[C@@H](C)[C@H](NC(=O)Cn1nc2c(cc1=O)CCCCC2)C(=O)O", + "CC(C)C[C@H](NC(=O)Cn1nc2c(cc1=O)CCCCC2)C(=O)O", + "COc1cc(NC(=O)NC2CN(C3CCOCC3)C2)cc(OC)c1", + "COc1cc(/C=N/NC(=O)CN2CCCCC2)cc(OC)c1OC", + "CCOC(=O)CCC(=O)N1CCC(Oc2cc(C)nc(C)n2)CC1", + "Cc1cc(OC2CCCN(C(=O)OC3CCOCC3)C2)nc(C)n1", + "CC(C)(C)OC(=O)N1CCCC(COc2cc(C(N)=O)ccn2)C1", + "CCOC(=O)CCC(=O)N1CCCC(Oc2nc(C)cc(C)n2)C1", + "CC(C)CNC(=O)C1CCN(C(=O)c2ccc(S(C)(=O)=O)nc2)CC1", + "COc1ccc(S(=O)(=O)N2CC(NC(=O)N3CCC(C)CC3)C2)cc1", + "CNS(=O)(=O)C1CCN(C(=O)NC2COc3c(C)cccc3C2)CC1", + "CCNS(=O)(=O)c1ccc(C(=O)N=S2(=O)CCCC3(CCCN3)C2)cc1", + "CCCCC(=O)NC(=S)Nc1ccccc1N1CCCCC1", + "COc1cccc(N2CCN(C(=S)NC3CCCC3)CC2)c1", + "CN1CCN(C(=S)NC(=O)c2ccc(C(C)(C)C)cc2)CC1", + "O=C(Nc1ccccc1)N1CCCN(C2CCSCC2)CC1", + "CC1CCc2c(C(=O)NNC(=S)NC3CCCCC3)csc2C1", + "O=C(C1CCCN(Cc2nc3c(s2)CCC3)C1)N1CCSCC1", + "S=C1NCN(CCc2ccccc2)CN1C1CCCCC1", + "Cc1n[nH]c(C)c1CC(=O)NC1CCCc2cnn(C(C)C)c21", + "O[C@H]1CC(Cn2cccn2)C[C@@H]1NCc1cc(C2CCC2)[nH]n1", + "COC1CCN(c2nnc(-c3ccccn3)n2CC(C)C)CC1", + "CC(C)Cc1cc(N2CCC(O)(c3nccn3C)CC2)ncn1", + "Cc1ccccc1C(O)Cn1cc(CCN2CCNCC2)nn1", + "CC(C)n1ccc(CC(=O)N2CCCC(c3ccnn3C)C2)n1", + "CC(C)C1CCC(C(=O)NCCc2nnc3c(=O)[nH]ccn23)CC1", + "Cc1ncccc1CNC(=O)N1CCC(N2CCCNC2=O)CC1", + "CCC(CC)(CO)CNC(=O)Nc1ncn(Cc2ccccc2)n1", + "COCCn1cc(CNC(=O)c2cnn(C3CCCC3)c2C)cn1", + "CCC(=O)N1CCCCC1C(=O)N1CCN(c2ncccn2)CC1", + "CC1CCC(N2CCCn3c2nc2c3c(=O)n(C)c(=O)n2C)CC1", + "Cc1ccnc(N2CC3CN(C(=O)NC4CCOCC4)CC3C2)n1", + "Cc1cnc(OCC2CCCN(Cc3nc(C(C)C)no3)C2)nc1", + "CCNC(=O)N1CCN(C(=O)c2cc(N3CCOCC3)ccn2)CC1", + "CN1CCN(c2cc(N3CCOC4(CCCOC4)C3)ncn2)CC1=O", + "CCOC(C)c1noc(CN2CCN(c3cncc(OC)c3)CC2)n1", + "Cc1cc(C)n(CCC(=O)N2CCCC(OCc3nc(C)no3)C2)n1", + "CCOc1cc(CNc2ncn[nH]2)ccc1OCC(=O)NC(C)(C)C", + "Cc1nn(CC(=O)NCC2CCCO2)c(=O)c2c1cnn2C(C)(C)C", + "CC(C)(C)OC(=O)N1CCN(c2cncc(N3CCCC3=O)n2)CC1", + "CCCC(CCC)C(=O)NNc1cc(=O)c2c(=O)n(C)c(=O)n(C)c2[nH]1", + "CSc1nc(C)c(C)c(N2CCN(Cc3sc(C)nc3C)CC2)n1", + "CCNc1cc(C)nc(N2CCN(c3ncc(CC)cn3)CC2)n1", + "Cc1nc(C2CC2)nc(N2CCN(CCn3ccnn3)CC2)c1C", + "Cc1nnnn1-c1cccc(NC(=O)NCCN2CCC(C)CC2)c1", + "CN(C)C(C(=O)N1CCCC(c2ccnc(N)n2)C1)c1cncn1C", + "CCN(CC)c1ccc(N2CCN(C(=O)Cn3cccn3)CC2)nn1", + "CCc1ccc(C(=O)C(C)CN2CCCCC2)cc1", + "CC(C)(C)c1ccc(C(=O)NCC2(O)CSCCSC2)cc1", + "CC(Oc1cccc(C(C)(C)C)c1)C(=O)N(C)CCC(=O)O", + "COc1cc(OC)c(C(=O)CCCN2CCCC2)c(OC)c1", + "COc1cccc(OCC(=O)NCC(O)C2CCCCC2)c1", + "CCOc1cc(C(=O)N2CCCC2)cc(OCC)c1OCC", + "COc1ccc(C(=O)OC(C)CN2CCCCC2)cc1OC", + "CCOc1cc(CO)ccc1OCC(=O)NC1CCCCC1", + "COc1cc(C(=O)NC2CCC(C)CC2)cc(OC)c1OC", + "COC(=O)c1ccc(OCC(O)CN2CC(C)OC(C)C2)cc1", + "O=S(=O)(CCCOc1ccc2c(c1)OCO2)NCC1CCCCC1", + "COC(=O)C(CC(C)C)NC(=O)c1cc(OC)c(OC)c(OC)c1", + "COCc1cccc(S(=O)(=O)N2CCC(O)(C(C)(C)C(=O)O)CC2)c1", + "CCC(C(=O)NC1CCN(C)C1c1ccc(Cl)cc1)N(C)C", + "CCN1CCN(c2c(Cl)cccc2NC(=O)C(C)(C)C)CC1", + "Cc1cc(Cl)ccc1OCCOCCN1CCC(C)CC1", + "Cc1cc(N2CCC(N(C)C(=O)COC(F)F)CC2)nc(C(C)C)n1", + "CC1(C)CC(NC(=O)NCc2cccc(F)c2)CC(C)(C)N1", + "CN(CCNC(=O)NCC(O)c1cccc(F)c1)C1CCCC1", + "COc1cc(F)c(NC(=O)N2CCCN(C(C)C)CC2)cc1OC", + "CCCCS(=O)(=O)N1CCC(COCc2ccc(F)cc2)CC1", + "CCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C", + "CCC(C)C(O)C(=O)N1CCCC(Nc2ccccc2)C1", + "CCc1ccc(O)c(NC(=O)CC(C)C2CCCNC2)c1", + "CC(c1cccc(O)c1)N(C)C(=O)NC1CCCCCC1", + "CC(C)c1ccoc1C(=O)NC1CCN(CC2CC2)CC1", + "CN1C[C@@H](NC(=O)OC(C)(C)C)C[C@H](c2ccccc2)C1", + "Cc1ccc(C)c(CN2CCCC(NS(=O)(=O)C3CC3)C2)c1", + "Cc1ccsc1CCC(=O)NC1CCN(C2CCOCC2)C1", + "Cc1ccc(S(=O)(=O)N2CCCN(C3CCC3)CC2)cc1C", + "O=S(=O)(NCC1CCN(C2CCCC2)CC1)c1ccccc1", + "O=C(CC1CCCC1)N1CCN(CC(O)c2cccs2)CC1", + "COCC(O)CN(CCO)CC(O)Cn1ccc2ccccc21", + "COc1ccc(CC(=O)NCCCN2CCOCC2)cc1OC", + "Cc1cc(OC2CCN(C(=O)OC(C)(C)C)CC2)cc(=O)n1C", + "CCOC(=O)N1CCN(CC(O)COCc2ccccc2)CC1", + "COCCN1CCC(NC(=O)c2ccc(OC)cc2OC)CC1", + "CCC[C@@H](C(=O)O)N1C(=O)[C@@H]2C[C@@H]3CCCC[C@@H]3N2C(=O)[C@@H]1C", + "CCN1CCCC1CNC(=O)c1cc(OC)c(OC)c(OC)c1", + "COc1ccc(NC(=O)NCC(O)C2CCCCC2)c(OC)c1", + "CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)ccc1OC", + "COC(=O)[C@H]1CCS[C@@H]2C[C@]3(CCCN3C(=O)OC(C)(C)C)C(=O)N12", + "CC1(N2CCOCC2)CCN(S(=O)(=O)c2cccc(S(C)(=O)=O)c2)CC1", + "CCOCCn1c(N2CCCN(C)CC2)nc2ccccc21", + "CCCc1nc(C)c2c(n1)N(CCN1CCCC1)C(=O)CC2", + "CC(C)N1CCN(c2ccc(C(=O)N3CCCC3)cn2)CC1", + "c1nc(NC2CCN(C3CCOCC3)C2)cc(C2CCC2)n1", + "Cn1nc2c(c1CN1CCN(C(=O)C3CC3)CC1)CCCC2", + "c1nc2c(c(NC3CCN(C4CCOCC4)C3)n1)CCCC2", + "Cc1cc(NC2CCN(C3CCOCC3)C2)nc(C2CC2)n1", + "CO[C@H]1C[C@@H](CNC(=O)C2CCCC2)N(c2cc(C)ncn2)C1", + "CC1CCCCN1C(=O)CN1CCN(C(=O)c2ccc[nH]2)CC1", + "CCCC(=O)N1CCCC1C(=O)N1CCC(c2nccn2C)C1", + "CN1CCn2nc(NC(=O)CCC3CCCCCC3)cc2C1=O", + "CCC1(O)CCN(C(=O)Nc2ccc(N3CCCCC3)nc2)C1", + "COc1ccc(CN2CCN(C(=O)NC3CCCC3)CC2)cn1", + "CC(C)(C)NC(=O)N1CCC(COc2ccc(C3CC3)nn2)C1", + "Cn1nc2c(c1CN1CCOC(C(=O)N3CCCC3)C1)CCC2", + "O=C(c1cccnc1N1CCCCC1)N1CCN(CCO)CC1", + "CC1CN(C(=O)NCc2cccc(N3CCOCC3)n2)C(C)CO1", + "O=C(Nc1cc2n(n1)CCCC2)N1CCC(OC2CCOC2)CC1", + "CCN1C(=O)C[C@H](C(=O)N2CCOC(C)(C)C2)[C@H]1c1nccn1C", + "COc1cc(NC(=O)N2CCN(C3CCOCC3)C[C@H]2C)ccn1", + "CC(C)CN1CC(C(=O)N2CCC(Cc3ncon3)CC2)CC1=O", + "C=CC(C)(CC)C(=O)N1CCC(c2nc(C(=O)OCC)n[nH]2)CC1", + "CNC(=O)CN1CCC(NC(=O)N2CCC(c3ccco3)C2)CC1", + "O=C(c1cn([C@@H]2CC[C@H]2O)nn1)N1CCC(OC2CCCC2)CC1", + "CC(=O)N1CCC(C(=O)Nc2cnn(CC3CCOCC3)c2)CC1", + "CC[C@@H](C)[C@@H](CO)NC(=O)CCc1c(C)nc2cc(=O)[nH]n2c1C", + "Cc1cc(C(=O)N2CCOCC2)nn1CC(=O)NC1CCCCC1", + "O=C1CCOCCN1CCN1CCCC(COc2ncccn2)C1", + "CCCOc1nccnc1NC1CCN(C(=O)C2CCCO2)CC1", + "C/C(=C(/CCO)SSCC1CCCO1)N(C=O)Cc1cnc(C)nc1N", + "CCOC(=O)C1CCC(NC(=O)c2cn(C3CCOCC3)nn2)CC1", + "CC(=O)NCC1CCn2ncc(C(=O)NS(=O)(=O)C3CCCCC3)c2C1", + "CCN1CCN(CCCNC(=O)c2cc3sccc3n2C)CC1", + "CC(C)Cc1cc(N2CCC(Cc3nncn3C)CC2)ncn1", + "Cc1cc(N2CCCC2)n2nc(CN3CCCCC3C)nc2n1", + "CC1CC(C)CN(C(C)(C)CNC(=O)c2ncnc3nc[nH]c23)C1", + "COC1CCN(C2(CNc3cncc4ncnn34)CCCC2)CC1", + "CCN(CC)CCNC(=O)c1cc(N2CCCC2)n2nccc2n1", + "CCn1cnnc1C1CCCCN1C(=O)CCn1nc(C)cc1C", + "CCn1cnnc1C1CCN(C(=O)CCn2nc(C)cc2C)CC1", + "COCCn1cnc2c(N3CCN(C(=O)OC(C)(C)C)CC3)ncnc21", + "Cc1nsc(N2CCN(c3nc(C(C)(C)C)nc(C)c3C)CC2)n1", + "CN(CC[C@H](N)CC(=O)N[C@H]1C=C[C@H](n2ccc(N)nc2=O)O[C@@H]1C(=O)O)C(=N)N", + "C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CCO", + "COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H](CO)[C@@H](O)C(O)[C@H]12", + "CCC(C)/C=C(C)/C=C/C(=O)C1CCC(O)C(C)(O)C1=O", + "CCC(CC)CN(CCC#N)C(=O)c1nn(C(C)(C)C)cc1Br", + "CCOc1cc(CNCC2CCCN2CC)cc(Cl)c1OC", + "CC(C)Cn1ncc(C(=O)NCC2(O)CCCCCC2)c1C(F)F", + "Cc1nc(C)c(F)c(NCC2(N3CCCCC3)CCOCC2)n1", + "CCC(NC1CCN(CC(=O)NC)CC1)c1ccccc1", + "Cn1ncc2c1CCCC2NC(=O)C1CCCC(C)(C)C1", + "CC(C)NC(=O)CCNC1CCCN(C)c2ccccc21", + "CN(CC1CCCCC1)C(=O)Cn1cc(C2CCC2)cn1", + "CC(C)(O)CN1CCN(C(=O)c2cc3c([nH]2)CCCC3)CC1", + "Cc1cc(C)n(CCCC(=O)N2CCC3(CCCO3)CC2)n1", + "CCN(CC)C(=O)C1C2CCC1(c1ccnn1CCOC)C2", + "O=C(NCC1=CCCCC1)NC1CCN(C(=O)C2CC2)CC1", + "Cn1nccc1C1(O)CN(C(=O)CCCC2CCCCC2)C1", + "CNc1cc(=O)n(C2CCCCC2)c(=O)n1C1CCCCC1", + "Cc1cnc(OCC2CCCN(CC3CCOCC3)C2)nc1", + "Cc1noc(C)c1CN1CCN(C(=O)C2CCCCC2)CC1", + "Cn1c(CN2CCCCC2)cc(=O)c(O)c1CN1CCCC1", + "Cc1ccc(=O)n(CC2CCN(CC3CCCOC3)CC2)n1", + "O=S(=O)(C1CC1)N1CCCN(Cc2csc(C3CCCC3)n2)CC1", + "CCn1cc(CNC(=O)CCCC2CCCCC2)c(=O)[nH]c1=O", + "Cc1cc(CC(=O)N2CCC(OCCN3CCCC3)CC2)on1", + "O=C(NCC(c1ccco1)N1CCOCC1)NC1CCCCC1", + "CC[C@@H](C)[C@@H](CO)NC(=O)Cn1nc2c(cc1=O)CCCCC2", + "CCN1CCCC1CNCc1ccc(OCC(N)=O)c(OC)c1", + "Cc1noc(C)c1CCC(=O)N1CCCN(C2CCOC2)CC1", + "CCOC(=O)CCC(=O)N1CCC(Cn2nc(C)cc2C)CC1", + "CCc1noc(COCC(=O)N2CCOC3(CCCCCC3)C2)n1", + "CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC", + "CC(C)OCCCNC(=O)Nc1sc2c(c1C(N)=O)CC(C)(C)OC2", + "CC(C)(C)C(=O)N(CCS(=O)(=O)N1CCOCC1)Cc1ccccn1", + "CS(=O)(=O)N1CCC(C(=O)N2CCN(CC(O)c3cccs3)CC2)CC1", + "CC(C)c1cnn(C)c1CN[C@@H]1CC(Cn2ccnc2)C[C@H]1O", + "CCCCC(=O)N1CCN(c2cnnc(N3CCCC3)c2)CC1", + "Cc1cnc(N(C)C2CCCN(C(=O)NC3CCCC3)C2)nc1", + "CCc1ncc(CNC(=O)N2CCN(C(=O)N3CCCCC3)CC2)o1", + "CN(C)C(=O)Cn1ccc(NC(=O)N2CCC3(CCOCC3)CC2)n1", + "CCc1n[nH]c(=O)c(CNC(=O)N2CCCN(C(C)=O)CC2)c1CC", + "CC(C)CN(CC(C)C)C(=O)CCn1c(=O)c2[nH]cnc2n(C)c1=O", + "Cc1nc(N2CCN(CCn3nccn3)CC2)cc(C(C)(C)C)n1", + "CCCn1nccc1NC(=O)NC1CCCN(c2cc(C)nn2C)C1", + "CN(C)C(=O)NCCN(C)c1ncnc2c1ncn2CC(O)C1CCCO1", + "COc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1", + "Cc1ccc(OC[C@H](O)[C@@H](C)NC(C)C)c2c1CCC2", + "CCCc1ccc(OCC(O)CN2CCCCC2)cc1", + "Cc1sc(C(=O)O)cc1CN1CCCC(C(C)(C)C)CC1", + "Cc1ccc(SCCOCCN2CC(C)OC(C)C2)cc1", + "C/C1=C/CC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)[C@H](CN(C)C)[C@@H]2CC1", + "CCCCCCCCC(=O)NCc1ccc(O)c(OC)c1", + "CCCCOc1ccc(OCCCN2CCOCC2)cc1", + "COc1cc(CNC(=O)CCCCCC(C)C)ccc1O", + "COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(C)(C)C", + "CCCCOc1ccc(S(=O)(=O)N2CCCC2)cc1C(C)C", + "CC(=O)Oc1c(C)cc(OCC(O)CNC(C)C)c(C)c1C", + "CC(C)(C)NCC(O)COc1cccc2c1CC(O)C(O)C2", + "CC(C)(C)NCC(O)COc1cccc2c1C[C@H](O)[C@H](O)C2", + "CCOc1ccc(OCC)c(S(=O)(=O)NC2CCCCCC2)c1", + "CC(=O)N[C@H]1[C@@H](OC(C)C)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O", + "CNC(=O)C1CCCC1NC1[C@H]2CCO[C@H]2C12CCCC2", + "O=C(NCC1(N2CCOCC2)CCSCC1)C1CC=CCC1", + "CCCCOc1cc(C(=O)OCCN(CC)CC)ccc1N", + "CCN1CCCC1CNCc1ccc(OC)c(OC)c1OC", + "O=C(NC1CC2(CCOCC2)C1)NC1CC2(CCOCC2)C1", + "Cc1cc(C)c(C)c(S(=O)(=O)NCCCN2CCOCC2)c1C", + "CCOc1cc(S(=O)(=O)NCCN2CCOCC2)c(OCC)cc1C", + "Cc1nc2c(c(NC(C)C3CCN(C)CC3)n1)CCCC2", + "Cc1[nH]ncc1C(=O)NCC1(N2CCCCC2)CCCCC1", + "c1cn([C@@H]2COC[C@@H]2NC2CCC3(CCCCC3)CC2)nn1", + "Cc1cccnc1CNC(=O)NC1CC(C)(C)NC(C)(C)C1", + "Cc1nc(CNC(=O)[C@H]2CCN(C)[C@@H](C)C2)c2n1CCCC2", + "COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1N", + "CCN(CC)CCCNCc1ccc2c(c1)n(C)c(=O)n2C", + "CCn1nccc1C(=O)N1CCCCC1CCN1CCCC1", + "CN(C)CCOc1cc(CNC(=O)N2CCCC2(C)C)ccn1", + "CN1CC(C(=O)Nc2cc(C(C)(C)C)nn2C(C)(C)C)CC1=O", + "O=C(Cc1nc(C2CCOCC2)n[nH]1)NCCCC1CCCC1", + "CC(O)c1cn(C2CN(C(=O)CCCC3CCCCC3)C2)nn1", + "C1CCN(Cc2n[nH]c3c2COCC3)C(CN2CCOCC2)C1", + "Cc1n[nH]c(C)c1CC(=O)N1CCC(C(=O)NCC(C)C)CC1", + "CN(CC1(O)CCCC1)c1cc(N2CCCC(CO)C2)ncn1", + "CC(C)CN1CCN(C(=O)c2n[nH]c3c2C[C@H](C)O[C@@H]3C)CC1", + "CCOCC1CCCN(C(=O)Nc2cnc(C(C)(C)C)nc2)C1", + "Cc1cnc(N(C)CC2CCN(C(=O)OC(C)(C)C)CC2)nc1", + "CC(C)c1nnc(C2CCN(C(=O)NC3CCCCC3)CC2)o1", + "CC(NC(=O)NCC1CCN(Cc2cccs2)CC1)C(=O)N(C)C", + "CCCCN(C)C(=O)C1CCN(C(=O)c2cn(C)c(=O)n2C)CC1", + "CCCCn1ncc(NC(=O)N2CCOCC2C2CCCO2)c1C", + "CCOC(=O)c1ccnc(CNCC(=O)N(CC)CCN(C)C)c1", + "CN=S1(=O)CCC2(CC1)CN(C(=O)c1nc[nH]c1C(C)(C)C)CCO2", + "CCn1cnc(S(=O)(=O)N2CCC(C(=O)N3CCC(C)CC3)CC2)c1", + "CCOCCCNC(=O)N1CC(c2nc(C)no2)C2(CCOCC2)C1", + "CCCN(C)Cc1nc2nc(C)cc(N3CCCCCC3)n2n1", + "CN1CCN(C(=O)NCc2ccnc(N3CCN(C)CC3)c2)CC1", + "C1CCN(c2nc(N3CCCCC3)nc(N3CCOCC3)n2)CC1", + "CCNc1cc(C)nc(N2CCN(CC(=O)N3CCCC3)CC2)n1", + "CCCCS(=O)(=O)N1CCc2c(c(-c3nnc(SCC)n3CC)nn2C)C1", + "O=C(NCC12CCC(CC1)C2)N1CCC(N2CCCC2)C1", + "CC(NC(=O)N1CCCC1C(=O)NC1CC1)C1CCCCC1", + "C[C@@H]1CN(C(=O)NC2CCC3CCCCC3C2)C[C@H]1C(N)=O", + "C=C(C)Cc1c(C)nn(CCC(=O)N[C@H](CO)C(C)C)c1C", + "CC(NC(=O)N(C)CC1CCOCC1)c1nc(C(C)(C)C)cs1", + "CC(=O)N1CCC(NC(=O)N2CCC(C3CCOC3)C2)C(C)C1", + "CCCn1nc(C)c(C(=O)NCC(CC)(CC)C(=O)OC)c1C", + "CC(C)c1ocnc1CN1CCC(NC(=O)OC(C)(C)C)CC1", + "CC(C)N(CCC(=O)O)C(=O)C1CCCN(C(=O)N2CCCC2)C1", + "COC1(CS(=O)(=O)N[C@@H]2CC(Cn3cccn3)C[C@H]2O)CCCCC1", + "Cc1cc(N2CCCCS2(=O)=O)cc(C)c1S(=O)(=O)NCCCN(C)C", + "CCc1cc(CNC(=O)NC2CCN(C3CCCC3)CC2)[nH]n1", + "CC1CC(C)CN(c2nnc(C3CCC3)n2CC(=O)N(C)C)C1", + "CC1(C)CC(=NNC(=O)c2cc(C(C)(C)C)[nH]n2)CC(C)(C)N1", + "CC(C)CCNC(=O)C1CCN(c2cncnc2N(C)C)CC1", + "CCN(CC)CCNC(=O)c1ccc(N2CCN(C)CC2)nc1", + "CCN(CC)C(=O)Nc1cc(NC(=O)N(CC)CC)c(C)nc1C", + "COCC(=O)N[C@@H]1CN(C(=O)N(C)CC(C)C)C[C@H]1c1nccn1C", + "Cc1noc(CCNC(=O)NCC2(N3CCOCC3)CCCCC2)n1", + "CC(O)(CC(=O)NC1CCOC2(CCCCC2)C1)C1CC1", + "CC(C)S(=O)(=O)CC(=O)N1CC(C)(C)O[C@@]2(C[C@@H]3CC[C@H]2C3)C1", + "CC1(C)CC1C(=O)NCC1(N2CCCCC2)CCOCC1", + "O=C(NCC1(N2CCOCC2)CCCCC1)C1CCCOC1", + "CCCCCC(O)CCC(=O)NNC1=CC(=O)CC(C)(C)C1", + "O=C(CC1CCCS(=O)(=O)C1)N1CCCC1CN1CCCCC1", + "CC(=O)N1CC2(C1)C(C(=O)NC(C)(C)CC(C)(C)C)CCS2(=O)=O", + "CCOCc1nnc(N2CCC(C3CCOC3)C2)n1CC(C)C", + "C1CCC(N=C(NC2CCCCC2)N2CCOCC2)CC1", + "O=C(CN1CCN(CC(O)C2CC2)CC1)N1CCCCCC1", + "CC[C@H](C)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)[C@@H](C)CC", + "O=C(NC1CCCCC1)N1CCCN(C2CCSCC2)CC1", + "COC(C)(C)C(=O)NCC1(N2CCCCC2)CCCCC1", + "CCCCC1CCC(CNC(=O)NCC2CCS(=O)(=O)C2)CC1", + "CC1CCCCC1CCNC(=O)NC1CCCC(S(C)(=O)=O)C1", + "CC1(C)CC(NC(=O)NCC(=O)N2CCCCC2)CC(C)(C)N1", + "CC1CN(C(=O)NC2CC(C)(C)NC(C)(C)C2)CC(C)(C)O1", + "CC1CC(C)CN(S(=O)(=O)N2CCC(N3CCCCC3)CC2)C1", + "CCS(=O)(=O)N1CCC(C(=O)NCCN2C(C)CCCC2C)CC1", + "CCC(C)(C)C1CCC2(CC1)N=C(S)N(CCC(C)C)N2", + "CC1CCC(C(C)C)C(OCC(O)CN2CCOCC2)C1", + "NC[C@H]1O[C@H](O[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1O", + "O=S(=O)(N1CCCCCC1)N1CCCN(S(=O)(=O)N2CCCCCC2)CC1", + "CC1CCC(C(C)C)C(OCC(O)CNC(C)(C)C)C1", + "C/C=C/[C@@H](CC(=O)N(C)OC)O[Si](C(C)C)(C(C)C)C(C)C", + "O=C(Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1)c1ccncc1F", + "O=C1NC(=Nc2c(Cl)cccc2Cl)S/C1=C\\c1ccc2nccnc2c1", + "O=C(NC1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2-c1ccccc1F)c1cccs1", + "FC(F)(F)c1ccc(Nc2nc(-c3c(C(F)(F)F)nc4ccccn34)cs2)cc1", + "O=C(N/N=C/c1ccc(Oc2nc(Cl)ncc2F)cc1)c1cccc(Br)c1", + "N#Cc1c(-c2ccccc2)cc(-c2cc(Br)ccc2O)[nH]c1=O", + "CS(=O)(=O)c1ccc(NC(=O)c2cc(C#N)c(Sc3c(Cl)cncc3Cl)s2)cc1", + "O=C(c1ccccc1Cl)c1nccc2c1[nH]c1ccccc12", + "O=C(Nc1ccn(Cc2c(F)cccc2C(F)(F)F)n1)c1c(F)cccc1F", + "O=C1NC(=O)/C(=C/c2ccc3nccc(-c4ccncc4)c3c2)S1", + "c1ccc(-c2cc(-c3nn4cnnc4s3)c3ccccc3n2)cc1", + "O=C(Nc1ccc2c(=O)c3ccccc3oc2c1)c1cccs1", + "Nc1[nH]ncc1-c1cc(Cl)ccc1Oc1cc(F)c(S(=O)(=O)Nc2cscn2)cc1Cl", + "COc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)Nc1ccc(F)c(Cl)c1", + "COc1ncc(Cl)cc1S(=O)(=O)Nc1ccc(F)c(C#Cc2cnc(N)nc2)c1F", + "O=C(CSc1ccc(-c2ccccn2)nn1)Nc1cc(C(F)(F)F)ccc1Cl", + "C[C@@H](Oc1ccc2c(-c3ccc(F)cc3Cl)cc(=O)oc2c1)C(=O)O", + "N#CCn1nc(-c2ccccc2Cl)c2c1-c1ccccc1C2", + "Cc1cc(-c2nnc(-c3cccc(Cl)c3)o2)c2ccccc2n1", + "O=C(Nc1ccc(Cl)c(-c2nc3ccccc3[nH]2)c1)c1ccco1", + "O=C(Nc1cccc2ncccc12)c1ncn(-c2ccc(Cl)cc2)n1", + "O=C(Nc1cc2nn(-c3ccccc3)nc2cc1Cl)c1cccnc1", + "O=c1[nH]nc(SCc2cccc(F)c2)n2nc(-c3ccc(F)cc3)cc12", + "FC(F)(F)Oc1ccc(-c2ccnc(Nc3ccc4[nH]ncc4c3)n2)cc1", + "O=C(Nc1ccn(Cc2ccc(O)cc2C(F)(F)F)n1)c1c(F)cccc1F", + "O=C(O)c1cc(-c2c[nH]c3ccccc23)nc2ccccc12", + "Cc1c(Sc2nc3ccccc3s2)c(=O)[nH]c2cc3c(cc12)OCO3", + "COc1ccc(-c2noc(-c3cc4ccccc4oc3=O)n2)cc1", + "O=C(OCc1cc(-c2ccco2)on1)c1ccc2ccccc2n1", + "O=C(Nc1ccc(-c2nc3ccccc3o2)c(O)c1)c1ccco1", + "COC(=O)c1ccc2nc(NC(=O)c3cc4ccccc4o3)sc2c1", + "O=C(c1ccncc1)N1c2ccccc2Sc2ccccc21", + "O=c1c2ccccc2nc(S)n1-c1cccc2ccccc12", + "N#Cc1c(-c2cccs2)c2c([nH]c1=O)-c1ccccc1CC2", + "O=C(Nc1nc2ccccc2s1)c1ccc2ccccc2c1", + "O=c1ncnc2[nH]c(-c3ccccc3)c(-c3ccccc3)nc1-2", + "c1ccc(-c2nc3nccc(-c4ccc5c(c4)OCO5)n3n2)cc1", + "O=C(Nc1cc(-c2ccccn2)no1)c1ccc2ccccc2n1", + "O=C(Nc1cc(-c2ccccn2)no1)c1nccc2ccccc12", + "N#Cc1ccccc1CSc1nnc2ccc3ccccc3n12", + "c1cncc(-c2ccnc3nc(-c4c[nH]c5ccccc45)nn23)c1", + "c1ccc(-c2nc(-c3ccccn3)nc(-c3ccccn3)n2)nc1", + "c1ccc(Cn2nnc3c(Sc4nc5ccccc5o4)ncnc32)cc1", + "Cc1coc2c1C(=O)C(=O)c1c-2ccc2c(C)cccc12", + "COc1cc(=O)n(-c2ccccc2)nc1C(=O)Nc1ccc(Br)cc1F", + "O=C(c1ccc(Br)cc1)N1CCc2cc(-c3ccno3)ccc21", + "CC#CC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1", + "Cc1cc(NC(=O)c2cn(-c3ccc(C#N)cc3)cn2)ccc1Br", + "Brc1ccc(OCc2nnc3sc(C4COc5ccccc5O4)nn23)cc1", + "O=C(Nc1cn[nH]c1-c1ccccn1)c1ccn(-c2ccc(Br)cc2)n1", + "COc1ccc2c(=O)cc(-c3cc(Br)cc4c3OCOC4)oc2c1", + "O=C(NCCc1coc(-c2ccc(F)cc2)n1)c1cccc(Cl)c1Cl", + "Clc1ccc(CSc2nnc(-c3cnccn3)n2Cc2ccco2)c(Cl)c1", + "O=C(NC(c1ccccc1)c1nn[nH]n1)c1ccn(-c2ccc(Cl)cc2Cl)n1", + "Clc1ccc(CO/N=C(\\Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1", + "Cc1c[nH]c2nccc(Oc3c(F)cc(Nc4cc(Cl)nc(N)n4)cc3F)c12", + "Cn1c(SCc2nnnn2-c2ccc(C(F)(F)F)cc2)nnc1-c1ccccc1Cl", + "Cc1nc(C#Cc2ccnc(Cl)c2)c(C)n1-c1ccc(F)cc1", + "Cc1nn(-c2ncnc3nc[nH]c23)c2c1C(c1ccc(F)cc1Cl)CC(=O)N2", + "O=C(Nc1ccc(Cl)cn1)c1ccc2c3c(cccc13)CC2", + "O=C(Nc1cccnc1Cl)c1ccc(-c2ccccc2)cc1", + "O=C(Nc1ccc2c3c(cccc13)CC2)c1cccnc1Cl", + "Cc1ccc(C(=O)Oc2cc(Cl)nnc2-c2ccccc2)cc1", + "O=C1NN(c2ccccc2)C(=O)/C1=C/C=C/c1ccccc1Cl", + "NC(=O)c1ccccc1NC(=O)c1cccc2c(Cl)cccc12", + "Cn1c(COC(=O)c2sc3ccccc3c2Cl)nc2ccccc21", + "CC(=O)c1ccc(NC(=O)c2c[nH]c3ccc(Cl)cc3c2=O)cc1", + "O=C(c1cccc(Cl)c1)N1N=C(c2ccco2)CC1c1ccco1", + "Cc1nnc(-c2ccc(Cl)cc2)c2cn(-c3ccccc3)nc12", + "NC1=C(c2nc(=O)c3ccccc3[nH]2)C(=O)CN1c1ccc(Cl)cc1", + "COc1ccc2nc(-c3ccc(Cl)c(NC(=O)c4cccs4)c3)cn2n1", + "CCOC(=O)c1c(C)nc2sc3c(=O)nn[nH]c3c2c1-c1ccc(Cl)cc1", + "O=C(NNS(=O)(=O)c1ccccc1F)c1cc(F)cc(-c2ccccn2)c1", + "CCOC(=O)c1oc2ccccc2c1NC(=O)c1c(F)cccc1F", + "Cc1nc2ccccc2cc1C(=O)Nc1ccc(C(F)(F)F)cc1", + "Cn1c(=O)c(CNC(=O)c2ccc(F)c(F)c2F)cc2ccccc21", + "O=C(NCc1ccc(-c2ccco2)nc1)c1cccc(C(F)(F)F)c1", + "O=C(Nc1ccc(OC(F)F)cc1F)c1cccc(Nc2ncccn2)c1", + "NC(=O)c1cccc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)c1", + "O=C1NC(Nc2nc3ccccc3s2)(C(F)(F)F)C(=O)N1Cc1ccccc1", + "COc1cc(C)c2c(=O)c(Oc3ccccc3)c(C(F)(F)F)oc2c1", + "Cc1c(C#N)cccc1C(=O)Nc1cn[nH]c1-c1ccccc1F", + "Cc1ccccc1-c1noc(-c2cc(-c3ccc(F)cc3)n[nH]2)n1", + "O=C(O)c1ccc(Nc2nc(Nc3cccc(C(=O)O)c3)ncc2F)cc1", + "O=C(O)c1ccc(Nc2nc(Nc3ccc(O)c(C(=O)O)c3)ncc2F)cc1", + "Cc1c(C(=O)Nc2ccc(F)cc2)cnc2nc(-c3cccnc3)nn12", + "O=C(NCCn1nnc2ccc(F)cc2c1=O)c1cnc2ccccc2n1", + "Nc1cc2c3ccccc3ccc2c2ccccc12", + "O=c1c2ccccc2nc2n1CCc1c-2[nH]c2ccccc12", + "O=c1c2cnccc2cc2n1CCc1c-2[nH]c2ccccc12", + "COc1ccc(-c2cc3c(=O)[nH]c4ccccc4c3nn2)cc1", + "O=C(Nc1ncccn1)C1c2ccccc2Oc2ccccc21", + "N#Cc1cccc(C(=O)NCc2ccc(-c3ccoc3)nc2)c1", + "O=c1[nH]c2c(cnn2-c2ccccc2)c(O)c1-c1ccccc1", + "CSc1c2c(oc(=O)c1C#N)-c1cn(-c3ccccc3)nc1CC2", + "Cc1nc2oc(-c3ccccc3)nc2cc1NC(=O)c1ccoc1", + "CC(C(=O)Nc1ccccc1C#N)N1C(=O)c2ccccc2C1=O", + "N#Cc1c(-c2cccs2)[nH]c(SCc2cccc(CC(=O)O)c2)nc1=O", + "O=C1NC(c2ccc3c(c2)OCO3)Nc2c1sc(=S)n2-c1ccccc1", + "N#Cc1ccc(CSc2nc(=O)cc(-c3ccccc3)[nH]2)cc1", + "O=c1c2ccccc2nc2ccc(SCc3ccccc3)nn12", + "Cc1ccc2nsnc2c1NC(=O)c1cccc2ccccc12", + "Cc1sc2nc(-c3ccccn3)[nH]c(=O)c2c1-c1ccccc1", + "O=c1cc(-c2ccccc2)[nH]n1-c1nc(-c2ccccc2)cs1", + "Cc1nc(-c2ccccc2NC(=O)c2cccc(C#N)c2)cs1", + "O=C1NC(=NCc2cccs2)S/C1=C\\c1ccc2ncccc2c1", + "Nc1nonc1C(=O)N/N=C/c1c2ccccc2cc2ccccc12", + "Cc1ccccc1S(=O)(=O)Nc1nc2nc3ccccc3n2cc1C#N", + "Cc1nc(-c2cccc(NC(=O)c3ccc(-c4ncon4)cc3)c2)no1", + "c1ccc(OCc2nnc3sc(-c4cc5ccccc5[nH]4)nn23)cc1", + "Cc1cccc(-c2nnc3sc(Cc4noc5ccccc45)nn23)c1", + "c1ccc(Cc2nnc3sc(Cc4noc5ccccc45)nn23)cc1", + "Nc1[nH]nc2nnc(-c3c(-c4ccccc4)nn4ccccc34)cc12", + "c1ccc2c(c1)OCC(c1nn3c(Cn4nnc5ccccc54)nnc3s1)O2", + "O=C(/C=C/c1ccc2ccccc2c1)c1cccnc1", + "O=C(O)c1c2c(nc3ccccc13)/C(=C/c1ccco1)CC2", + "CCc1cc2c(=O)c(-c3nc4ccccc4s3)coc2cc1O", + "O=C(NCc1cc(-c2ccco2)cs1)c1cc2ccccc2o1", + "O=C(CN1c2cccc3cccc(c23)S1(=O)=O)c1ccccc1", + "O=C(O)c1cc(-c2ccc3c(c2)OCCO3)nc2ccccc12", + "CNC(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl", + "O=C(N=C1SC2CS(=O)(=O)CC2N1c1ccc(Cl)cc1)c1ccc(Br)cc1", + "O=C(NCc1ccccc1Br)c1ccc(-c2cccnc2)nc1", + "O=C(Cc1csc(NC(=O)c2ccccc2)n1)Nc1cccc(Br)c1", + "O=C(NC(=S)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccc(Br)cc1", + "O=C(NCc1cccc2ccccc12)c1ccccc1Br", + "O=C(Cc1ccc2ccccc2c1)Nc1cccc(Br)c1", + "CC(C)N(C(=O)n1cnn(-c2ccc(Cl)cc2Cl)c1=O)c1ccc(F)cc1F", + "CC(=O)N(CN1C(=O)c2cc(Cl)c(Cl)cc2C1=O)c1ccccc1C", + "O=C(CCCN1C(=O)c2ccccc2C1=O)Nc1cccc(Cl)c1Cl", + "Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1", + "Clc1ccc(C(Cn2ccnc2)OCc2c(Cl)cccc2Cl)c(Cl)c1", + "O=C(NCCc1ccn(-c2ccccc2)n1)c1cc(F)c(F)cc1Cl", + "Cc1c(Cl)cccc1NC(=O)Cc1cc(-c2ccc(F)cc2)on1", + "Cc1onc(-c2c(F)cccc2Cl)c1C(=O)NCc1ccccc1", + "COc1cc2c(cc1F)C(c1ccccc1Cl)=NC1=C(C)NNC1=N2", + "O=C(NCCc1nc(-c2ccc3c(c2)OCO3)n[nH]1)c1ccc(F)c(Cl)c1", + "Cn1cc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(F)c(Cl)c2)cn1", + "Cc1nnc2n1-c1ccccc1C(c1ccc(Cl)cc1)=CC2", + "Cc1ccc(-c2cc(CC#N)n(-c3ccc(Cl)cc3)n2)cc1", + "Cc1nnc(-c2cc3ccccc3n2Cc2ccccc2Cl)o1", + "Cc1cccc(-c2nc(C#N)c(NCc3ccccc3Cl)o2)c1", + "O=C(Cc1ccc(Cl)cc1)Nc1cnc(-c2ccccc2)nc1", + "N#Cc1nc(Cc2ccccc2)oc1NCc1ccccc1Cl", + "COc1ccccc1C(=O)Nc1cnc(-c2ccc(Cl)cc2)nc1", + "Cc1cc(C)c2c3c(oc2n1)C(=O)N(c1cccc(Cl)c1)CC(=O)N3", + "O=C(Nc1nnc(SCc2ccccc2Cl)s1)C1COc2ccccc2O1", + "Cc1ccc(C(=O)Oc2ccc(Cl)c3cccnc23)cc1C", + "COc1ccc(Cl)cc1C(=O)Nc1ccc2ccccc2c1", + "CC(=O)c1c(C)c(C(=O)c2ccc(Cl)cc2)n2ccccc12", + "O=C(Nc1cc(Cl)ccc1OCc1ccccc1)c1ccco1", + "COC(=O)C1C(=O)c2ccccc2N=C1SCc1ccccc1Cl", + "O=C(NCc1ccccc1-c1ccsc1)c1cccc(Cl)c1", + "COc1ccc2nccc(C(=O)Nc3cccc(OC(F)F)c3)c2c1", + "COc1cccc2sc(N3CC(OC(=O)c4c(F)cccc4F)C3)nc12", + "Cc1csc(-c2ccc(CNC(=O)c3cc(F)cc(F)c3)cc2)n1", + "Cc1nn2c(CNS(=O)(=O)c3cc(F)cc(F)c3)c(-c3ccccc3)nc2s1", + "O=C(Cc1c[nH]c2ncccc12)N1CCc2c1cccc2C(F)(F)F", + "Cc1cc(C(=O)Nc2ccc(OC(F)F)c(F)c2)nn1-c1ccccc1", + "Cc1cc(=O)n(Cc2cccc(C(F)(F)F)c2)c2ccccc12", + "O=C(NCc1ccc(F)cc1)c1cnc(-c2ccccc2)[nH]c1=O", + "Cn1c(=O)c(C(=O)N/N=C/c2cccc(F)c2)c(O)c2ccccc21", + "Cc1cc2nnc(SCc3ccccc3F)n2c2ccccc12", + "O=C(Nc1cnc(-c2ccncc2F)c(-c2cccnc2)n1)C1CC1", + "C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)C=CSC(N)=N1", + "CSc1nn(-c2ccccc2)c2ncnc(Nc3ccc(F)cc3)c12", + "CC(=O)C1=C(O)C(=O)N(c2ccc(O)cc2)C1c1cccc(F)c1", + "CC(=O)Nc1nonc1-c1nc2ccccc2n1Cc1cccc(I)c1", + "COc1cc(/C=N/n2cnnc2)cc(I)c1OCc1ccccc1C#N", + "O=C(NCc1ccco1)N1c2ccccc2Sc2ccccc21", + "O=C(Nc1ccccc1)c1ccc(NC(=O)c2cccs2)cc1", + "O=C(N/N=C/c1c(O)ccc2ccccc12)c1ccccc1O", + "N#C/C(=C\\c1ccc(O)c(O)c1)C(=O)N1CCc2ccccc21", + "CC(=O)c1cccc(NC(=O)c2ncc(-c3ccccc3)o2)c1", + "O=C(COC(=O)c1cccnc1)Nc1ccc2ccccc2c1", + "COc1ccc(Cn2cnc3c(=O)oc4ccccc4c32)cc1", + "O=C1c2ccccc2C(=O)N1CCc1c[nH]c2ccc(O)cc12", + "COc1ccc(-c2nc3c(=O)n(C)c4ccccc4c3o2)cc1", + "O=C(COC(=O)c1ccc2ccccc2n1)Nc1ccccc1", + "COC(=O)Cn1nc(-c2ccccc2)c2oc3ccccc3c21", + "O=C(Nc1ccc(-c2nc3ccccc3s2)cc1)C1=COCCO1", + "COC(=O)Nc1nc(-c2ccccc2)c(C(=O)c2ccccc2)s1", + "O=C(N/N=C/c1ccc(O)c(O)c1)c1cc2ccccc2cc1O", + "O=C(Nc1cc(O)cc(C(=O)O)c1)Nc1ccc2ccccc2c1", + "O=C(NCc1cc(-c2ccccc2)on1)c1ccc2c(c1)OCO2", + "Cc1ccc(C(=O)COC(=O)c2n[nH]c(=O)c3ccccc23)cc1", + "O=C(c1cc(-c2ccco2)on1)N(Cc1ccoc1)Cc1cccs1", + "CCOC(=O)c1oc2nc(-c3cccs3)cc(-c3ccco3)c2c1N", + "O=C(N/N=C/c1cc(O)c(O)cc1O)c1cc2ccccc2cc1O", + "CC(=O)Nc1nc(-c2ccc3c(c2)Cc2ccccc2-3)cs1", + "O=C(CSc1ccc(-c2ccccc2)nn1)c1ccccc1", + "Cc1cccc(-c2[nH]ncc2-c2ccnc3ccccc23)n1", + "O=C(Nc1cn[nH]c1-c1ccccc1)c1ccc2[nH]ccc2c1", + "N#Cc1nccc(Oc2cccc(-c3ccc(CN)cc3)c2)n1", + "O=C(Nc1nc2ccccc2[nH]1)c1cccc(-n2cccc2)c1", + "c1ccc(CNc2ccc(-c3nc4ncccc4o3)cc2)nc1", + "O=c1c2cnn(-c3ccccc3)c2ncn1Cc1ccccc1", + "N#Cc1cccc(C(=O)N2CC(n3cnc4ccccc43)C2)c1", + "O=C(N/N=C(\\c1ccccc1)c1ccccn1)c1ccccn1", + "N#Cc1cc(N2CC(Oc3ccncc3)C2)nc2ccccc12", + "c1ccc2c(c1)OCCC2c1nc(-c2ccc3nc[nH]c3c2)no1", + "Nc1cccc(-c2cc3c(Oc4cccc(O)c4)ncnc3[nH]2)c1", + "Cc1ccc2[nH]c3c(=O)n(/N=C/c4ccccc4)c(=O)[nH]c3c2c1", + "N#Cc1cccc(-c2cn3c(n2)N(C(=O)c2ccoc2)CCC3)c1", + "O=C(Nc1ccccc1C(=O)Nc1ccccn1)c1cccnc1", + "CCn1cc(-c2nc(-c3ccncc3)no2)c(=O)c2ccccc21", + "O=C(Nc1ccccc1NC(=O)c1cccnc1)c1cccnc1", + "O=C(Nc1ccccc1NC(=O)c1ccncc1)c1ccncc1", + "COc1ccccc1-c1noc(-c2cc(-c3ccccc3)n[nH]2)n1", + "COc1cccc(-c2cc(=O)n3[nH]c(-c4ccccc4)nc3n2)c1", + "O=c1c2ccccc2ncn1CCn1cnc2ccccc2c1=O", + "O=C1c2ccccc2C(=O)N1CCn1ccc(-c2cccnc2)n1", + "N#Cc1ccc(-c2ccc(S(=O)(=O)Nc3cccc(N)n3)cc2)cc1", + "Cc1cc(-c2ccccc2)nc2oc3c(SCC(N)=O)ncnc3c12", + "COc1ccc(C2Nn3c(nnc3-c3cc4ccccc4o3)S2)cc1", + "COc1ccc(-c2noc(-c3cc4ccccc4c(=O)n3C)n2)cn1", + "O=C(Nc1cccc(-c2ccc3c(c2)OCCO3)n1)c1cnccn1", + "CC(NC(=O)Nc1ccc2c(c1)C(=O)NC2=O)c1ccc(C#N)cc1", + "O=C(NCCn1ccc2ccoc2c1=O)c1ccc2nccnc2c1", + "COC(=O)c1ccc(Oc2nc3ccccc3n3c(C)nnc23)cc1", + "O=C(O)c1cccc(Nc2ccnc(Nc3ccccc3C(=O)O)n2)c1", + "O=C(O)c1ccc(Nc2nccc(Nc3cccc(C(=O)O)c3)n2)cc1", + "O=C(O)c1ccc(Nc2ccnc(Nc3cccc(C(=O)O)c3)n2)cc1", + "O=C(O)c1cccc(Nc2ccnc(Nc3cccc(C(=O)O)c3)n2)c1", + "O=C(O)c1cccc(Nc2nccc(Nc3ccccc3C(=O)O)n2)c1", + "O=C(O)c1cccc(Nc2nccc(Nc3ccc(O)c(C(=O)O)c3)n2)c1", + "O=C(O)c1ccc(Nc2nccc(Nc3ccc(O)c(C(=O)O)c3)n2)cc1", + "O=C(O)c1cc(N=Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O", + "Cn1nccc1C(=O)Nc1ccc(-c2nc3ccccc3s2)cc1", + "Cc1c(-c2cccc(NC(=O)c3cccs3)c2)nc2ncccn12", + "Nc1ccc2nc(SCc3ccc(C(=O)Nc4nccs4)cc3)sc2c1", + "Nc1ccc(-c2ccc(-c3ccc(N)cc3)c3nsnc23)cc1", + "c1ccc(CSc2nnc3ccc(-c4ccccc4)nn23)cc1", + "c1ccc(CSc2ccc3nnc(-c4ccccc4)n3n2)cc1", + "CSc1nc(-c2ccccc2)nc(Nc2ccccc2)c1C#N", + "O=C(Nc1ccc(-n2ccnc2)cc1)c1ccc(-n2cnnc2)cc1", + "Cc1ccc(-n2nnc(C(=O)Nc3cccc4ncccc34)n2)cc1", + "O=C(Nc1ccc(Nc2ncccn2)cc1)c1cn[nH]c1-c1ccco1", + "Cn1c(=O)c2nc(-c3ccccn3)c(-c3ccccn3)nc2n(C)c1=O", + "Cc1cc(C)cc(-c2cc3ncnc(-n4ncc(C#N)c4N)c3s2)c1", + "Cc1ccc(-n2ncc3c2ncn2nc(-c4cccs4)nc32)c(C)c1", + "c1ccc(Cc2nn3c(Cn4cnc5ccccc54)nnc3s2)cc1", + "c1ccc2c(c1)nc1[nH]nc(SCCSc3n[nH]c4nc5ccccc5n34)n12", + "C(#CCSc1nnn(-c2ccccc2)n1)CSc1nnn(-c2ccccc2)n1", + "COc1c(C(=O)CC(=O)c2ccccc2)ccc2occc12", + "COc1ccccc1-c1coc2cc(OC(C)=O)ccc2c1=O", + "COc1cc(-c2coc3cc4c(c(O)c3c2=O)OCO4)cc(O)c1OC", + "O=C(c1cccc(Br)c1)N1CCN(c2nc3ccc(Cl)cc3s2)CC1", + "COc1ccc(Br)cc1C(=O)Nc1cccc2nc(C)ccc12", + "CCCn1c(-c2ccc(Br)cc2)nc2nc3ccccc3nc21", + "CCC(=O)N1c2ccc(Br)cc2-c2nnc(SC)nc2OC1c1ccsc1", + "COc1cc(C(=O)NCCc2nc(-c3cccc(Cl)c3)no2)ccc1Cl", + "O=C1C2C3CCC(O3)C2C(=O)N1c1cnn(Cc2ccc(Cl)c(Cl)c2)c1", + "Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)Cn4cc(Cl)c(=O)c(Cl)c4)[C@H]3SC2)s1", + "Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1", + "Clc1ccc(CSC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1", + "O=C(/C=C/c1ccccc1)NC(NC(=S)Nc1ccc(Cl)cc1)C(Cl)(Cl)Cl", + "CC(O)(Cn1cncn1)c1ccc(Oc2ccc(Cl)cc2)cc1C(F)(F)F", + "O=C(Cc1c(F)cccc1Cl)N1CCC(c2noc(-c3ccsc3)n2)C1", + "Cc1nc(C#N)c(N2CCC(c3nc(-c4ccc(Cl)cc4F)no3)CC2)o1", + "C[C@@H]1CN(c2cccnc2F)C(=O)c2cc(COc3ccc(Cl)cn3)nn21", + "Cc1ccc(-c2ncc(Cl)cc2-c2ccc(S(C)(=O)=O)cc2)cn1", + "O=C(Cn1c(=O)oc2ccc(Cl)cc21)N1CCc2ccccc2C1", + "CCOC(=O)c1c(N)c(C(=O)c2ccc(Cl)cc2)n2ccccc12", + "O=C(COc1ccc(Cl)cc1)NCc1cncc(-c2ccco2)c1", + "O=C(COc1ccc(Cl)cc1)NCc1cccnc1-c1ccco1", + "Cc1cc2c(cc1CC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1Cl)OCO2", + "O=c1cnn(Cc2ccccc2)c(Cl)c1SCc1ccccc1", + "Cc1ccccc1CSc1nccn(-c2cccc(Cl)c2)c1=O", + "Cc1ccc(-n2ncc(SCc3ccccc3)c(Cl)c2=O)cc1", + "Cc1nc(-c2cccc(NC(=O)Cc3ccc(Cl)cc3)c2)cs1", + "ClC1CSc2nc(-c3ccccc3)c(-c3ccccc3)n2C1", + "Cc1cc2c(cc1Cl)Nc1cc(-c3ccccc3)nnc1N2C", + "O=C(Nc1ccn(-c2ncccc2Cl)n1)C1CCc2ccccc21", + "CCn1cnc2ccc(-c3noc(Cc4ccc(Cl)cc4)n3)cc21", + "N#Cc1c2n(c3c(=O)n(Cc4ccccc4Cl)cnc13)CCCC2", + "O=C(Cc1ccc(Cl)cc1)NCc1nccnc1-c1cccnc1", + "Cn1cc(Cl)c(C(=O)N/N=C/c2ccc3c4c(cccc24)CC3)n1", + "C[C@H](Nc1ccc(C#N)n(C)c1=O)c1cc2cc(Cl)ccc2[nH]c1=O", + "O=C(NCCNC(=O)c1cccnc1Cl)c1ccc2ccccc2n1", + "CC(Oc1cccc(Cl)c1)c1nc(-c2ccc3ncn(C)c3c2)no1", + "Cc1cc(C)cc(-c2nc3n(n2)N=C(c2ccc(Cl)cc2)CS3)c1", + "Cc1nnc(SCc2nc3ccccc3c(=O)n2-c2ccccc2Cl)n1N", + "O=C(Nc1cccc(Cl)c1)Nc1ncc(CCNc2ncnc3ccsc23)s1", + "C[C@H]1C[C@H](NC(=O)c2ccc(-c3noc(C(F)F)n3)cc2)c2ccsc2S1(=O)=O", + "O=C(NCCn1nc(-c2cccnc2)ccc1=O)Nc1ccc(F)cc1F", + "O=C(Nc1cccc(N2CCCC2=O)c1)c1ccc(C(F)(F)F)cc1", + "CN1C(=O)CCc2cc(NC(=O)c3ccc(C(F)(F)F)cc3)ccc21", + "CCOC(=O)c1cnc2c(C(F)(F)F)cccc2c1NCc1ccco1", + "COc1ccc(C(NC(=O)c2cn(-c3ccccc3)nn2)C(F)(F)F)cc1", + "O=C(CCCn1nnc2ccccc2c1=O)Nc1ccc(C(F)(F)F)cc1", + "O=C(Cc1ccc(OC(F)(F)F)cc1)N1CCc2nc3cc[nH]n3c(=O)c2C1", + "Cc1nn(-c2cccc(C(F)(F)F)c2)c2sc(C(=O)NCC3CNC(=O)O3)cc12", + "O=S(=O)(NCCn1ccn2nc(-c3ccco3)cc12)c1ccc(C(F)(F)F)cc1", + "O=C1C=CN(c2c(F)cc(N3C[C@H](CNc4ccon4)OC3=O)c(F)c2F)CC1", + "Cc1c(O)c2c(=O)n(C3CC3)c(=O)n(-c3ccc(I)cc3F)c2n(C)c1=O", + "O=C(Cc1ccc(F)cc1)NCc1ccc(-c2ccoc2)nc1", + "Cc1c(F)cccc1OC(=O)c1cnn(-c2ccccc2)c1C", + "O=C(NC(Cc1c[nH]c2ccccc12)C(=O)O)c1ccc(F)cc1", + "O=C(COc1ccc(F)cc1)NCc1ccnc(-c2ccco2)c1", + "Cc1cc(SCC(=O)Nc2ccccc2F)nc2ccccc12", + "O=C(CCSc1ccc2ccccc2n1)Nc1ccc(F)cc1", + "Fc1ccc(C2NC(=S)NC3=C2CCc2ccccc23)cc1", + "O=C(c1ccc(F)cn1)N1CCc2c(cnn2-c2ccccc2)C1", + "Oc1ccc(Nc2nc(N3CCc4ccccc43)ncc2F)cc1", + "CCCn1cnc2ccc(-c3noc(-c4ccccc4F)n3)cc21", + "O=C(NC1CC1)c1nc(Nc2ccc(F)cc2)c2ccccc2n1", + "Cc1cc(C)cc(-c2nnc3sc(Cc4ccc(F)cc4)nn23)c1", + "Cn1c(SCc2ccc(F)cc2)nnc1-c1c[nH]c2ccccc12", + "O=C(NCCc1c[nH]c2ccc(F)cc12)c1ccccc1-n1cnnn1", + "COc1cc2c(cc1I)ncc1[nH]c(=O)n([C@H](C)c3ccccn3)c12", + "O=C(NCc1ccccc1)c1cnnc(-c2ccccc2)c1", + "CCCc1nc(-c2nc3scc(-c4ccccc4)c3c(=O)[nH]2)co1", + "Cc1ccc2nc(NC(=O)Cc3noc4ccc(C)cc34)sc2c1", + "O=C(NC1COc2ccccc2C1)c1n[nH]c(=O)c2ccccc12", + "CNC(=O)c1cccc(NC(=O)c2cc3ccccc3[nH]c2=O)c1", + "Cn1ccnc1-c1cccc(NC(=O)c2cccc3c2OCO3)c1", + "COc1cc2c(cc1OC)C(C#N)N(C(=O)c1ccccc1)N=C2", + "O=C(NCC(c1ccco1)n1cccn1)c1cc2ccccc2o1", + "Cn1c(=O)cc(C(=O)Nc2ccc(C(N)=O)cc2)c2ccccc21", + "COC(=O)c1ccccc1NC(=O)c1ccc(-n2cccn2)cc1", + "O=C(NCCn1cc(-c2ccco2)cn1)c1cc2ccccc2o1", + "O=C1CCc2cc(NC(=O)c3ccc4c(c3)OCC(=O)N4)ccc2N1", + "O=C(O)CCC(=O)Nc1ccc2c(cnn2C(=O)c2ccccc2)c1", + "O=C(O)CC(Nc1nc(-c2ccccc2)nc2ccccc12)C(=O)O", + "Cc1ccc2ncc(C(=O)Nc3ccc4c(c3)OCCO4)c(=O)n2c1", + "COc1ncccc1NC(=O)CN1c2cccc3cccc(c23)S1(=O)=O", + "C/C(=N\\NC(=O)c1c(-c2ccccc2)noc1C)c1ccc(C(=O)O)s1", + "COc1cccc(-c2c(C(=O)O)nnn2-c2ccc3c(c2)OCCO3)c1", + "O=C(c1ccc(-c2ccsc2)cc1)N1CCc2ncncc2C1", + "O=C(NCCc1c[nH]c2ccccc12)c1nc2ccccc2s1", + "CC(=O)N1N=C(c2cccs2)CC1c1ccc2ncccc2c1", + "CCCSc1nnc2c3ccccc3c3ccccc3c2n1", + "Cc1cc2ccccc2n1Cc1nnc(-c2ccccc2)s1", + "N#Cc1c(/N=C/c2c[nH]c3ccccc23)sc2c1CCCC2", + "Cc1ccc(Nc2cc(-c3ccccc3)nc3ncnn23)cc1", + "c1ccc2nc(N3CC(n4cnc5ccccc54)C3)cnc2c1", + "Cc1cc(C)n(-c2nc(-c3cccnc3)nc3ccccc23)n1", + "O=C(Nc1ncn[nH]1)c1cn(Cc2ccccc2)c2ccccc12", + "Cc1ccc(-c2oncc2-c2nnnn2-c2ccc(C)cc2)cc1", + "O=C(N/N=C/c1cccnc1)c1[nH]nc2c1CCc1ccccc1-2", + "Cn1ccc(C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)n1", + "Cc1ccn(-c2cccc(NC(=O)c3cc(-c4ccoc4)n[nH]3)c2)n1", + "Cn1ncc2c(=O)[nH]c(Nc3cccc(Oc4ccccc4)c3)nc21", + "Cc1cc2nc3c(=O)n(Cc4ccccc4)c(=O)nc-3[nH]c2cc1N", + "Cn1cnc2cc(-c3noc(CNC(=O)c4ccccc4)n3)ccc21", + "Cc1ccc(-c2nnc(Cc3nc(-c4ccncc4)no3)o2)cc1C", + "O=C(NCCn1nnc2ccccc2c1=O)c1c[nH]c2ccccc12", + "O=C(Cc1csc(-c2ncccn2)n1)NCc1ccc2c(c1)CC(=O)N2", + "O=C(Nn1cnnc1)c1ccc(N2C(=O)C3C4C=CC(C4)C3C2=O)cc1", + "Cn1nc(-c2ccncc2)cc1CNC(=O)c1cc(-c2ccco2)on1", + "O=c1[nH]c2ccc(S(=O)(=O)N3Cc4cnn(-c5ccccc5)c4C3)cc2[nH]1", + "NS(=O)(=O)c1ccc(NC(=O)CSc2nnc3ccc4ccccc4n23)cc1", + "COc1nccnc1NS(=O)(=O)c1ccc(NC(=O)/C=C/c2ccc([N+](=O)[O-])s2)cc1", + "CC(=O)c1nnc(-c2nc3ccccc3s2)n1Nc1ccc(C)cc1", + "Cc1nn2c(CNC(=O)c3cccnc3)c(-c3ccccc3)nc2s1", + "Cc1ccc(-c2cc(C(=O)N/N=C/c3c[nH]c4ccccc34)n[nH]2)s1", + "Cc1ccccc1C(=O)NCc1nnc2ccc(-c3ccsc3)nn12", + "NC1=NC(c2cn[nH]c2-c2ccccc2)n2c(nc3ccccc32)N1", + "c1ccc(Nc2nc(Nc3ccccc3)nc(-n3cccn3)n2)cc1", + "Cc1ccc(SCc2nc3ccccc3cc2C(=O)O)cc1", + "C#CCOc1ccc(-c2nc3ccccc3s2)cc1OCC", + "O=C(Nc1ccccc1OCc1ccccc1)c1cccs1", + "COC(=O)c1c(-c2ccc(-c3ccccc3)cc2)csc1N", + "O=C(O)CCc1nc(-c2ccccc2)c(-c2ccccc2)o1", + "CSc1ccccc1C(=O)OCc1cc(-c2ccccc2)on1", + "Cc1ccccc1C(=O)NCc1ccc(C(=O)c2ccco2)s1", + "O=C(c1cc(=O)c2ccccc2o1)N1CCC(c2cccs2)C1", + "C#CC1(C)OC(=O)N(S(=O)(=O)c2ccc(C)cc2)c2ccccc21", + "C#CC1OC(=O)N(S(=O)(=O)c2ccc(C)cc2)c2cccc(C)c21", + "Cc1cc(OC2CN(C(=O)c3cc4ccccc4s3)C2)cc(=O)o1", + "CN(c1ccccc1C(=O)O)S(=O)(=O)c1cccc2ccccc12", + "COc1ccc(S(=O)(=O)c2csc3c2NC(=O)CC3c2ccsc2)cc1", + "COc1ccc(OCC(=O)Nc2cc(=O)oc3ccccc23)cc1", + "CC1(C(=O)Nc2ccccc2C(=O)O)Cc2ccccc2C(=O)O1", + "O=C(NCCc1ccc(OC(=O)c2ccco2)cc1)c1ccco1", + "O=S(=O)(O)Oc1ccc(C(c2ccc(OS(=O)(=O)O)cc2)c2ccccn2)cc1", + "CN(Cc1ccccc1Br)C(=O)Cc1n[nH]c(=O)c2ccccc12", + "O=C(Cn1cnc2scc(-c3ccc(Br)cc3)c2c1=O)N1CCCC1", + "Cc1cc(Br)cc(C)c1NC(=O)Cn1nc(-c2ccccc2)oc1=S", + "COC(=O)CC[C@@H]1N=C(c2ccccn2)c2cc(Br)ccc2NC1=O", + "Cn1ncc(Cl)c1-c1cc(C(=O)N[C@H](CN)Cc2ccc(F)c(F)c2)oc1Cl", + "CC(=O)N1CCCc2ccc(NC(=O)c3ccc(Cl)cc3Cl)cc21", + "O=S1(=O)CC2N=C(SCc3c(Cl)cccc3Cl)N(c3ccccc3)C2C1", + "Clc1cc2c(NC3CCCC3)nnc(-c3ccncc3)c2cc1Cl", + "Clc1ccc(N2CCN(c3nc4ccccc4nc3Cl)CC2)cc1", + "Cc1c(C(=O)Nc2ccc(CO)cc2)nnn1Cc1ccc(Cl)c(Cl)c1", + "Nc1ccc(-c2cc(Cl)c(Cl)c3[nH]c4c(c23)CN(C(=O)CO)CC4)cn1", + "O=C(CCc1ccc2[nH]ccc2c1)NCc1ccc(F)c(Cl)c1", + "Cc1cc2cc(CNC(=O)c3c(F)cccc3Cl)ccc2n1C", + "CN1C(=O)CCc2cc(NC(=O)Cc3c(F)cccc3Cl)ccc21", + "Cc1cc(-c2cccnc2)nn1CCNC(=O)c1c(F)cccc1Cl", + "Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1", + "CCc1nnc(-c2ccc(=O)n(CC(=O)NCc3ccc(F)c(Cl)c3)c2)o1", + "Cc1nc(Nc2ccc(F)cn2)sc1C(=O)NCCc1ccc(Cl)cc1", + "Cc1cc2n(n1)C(c1ccc(Cl)cc1)Nc1c(C)cccc1-2", + "COc1ccccc1C(C#N)N1CCC(c2ccc(Cl)cc2)=N1", + "O=C(Nc1ccc(Cl)cn1)C(Cc1ccccc1)n1cccc1", + "O=C(NCCc1ccc(Cl)cc1)c1cccn1-c1cccnc1", + "Cc1cc(C(=O)NCc2ccc(Cl)cc2)n(-c2ccccc2)n1", + "O=C(Cc1cccn1-c1cccc(Cl)c1)NCc1ccccn1", + "O=C(Nc1ccc(Cl)nc1)C(Cc1ccccc1)n1cccc1", + "O=C(CC(c1ccccc1)n1cccc1)Nc1ccc(Cl)nc1", + "O=C(CC(c1ccccc1)n1cccc1)Nc1ccc(Cl)cn1", + "COc1ccc(Cl)cc1NC(=O)Nc1cc(C)nc2ccccc12", + "O=c1cccc2n1CC1CC2CN(c2nc3ccc(Cl)cc3o2)C1", + "O=C(COc1ccccc1Cl)Nc1cnn(Cc2ccccc2)c1", + "O=C(c1nc2ccccn2c1-c1ccc(Cl)cc1)N1CCOCC1", + "O=C(CCc1cccc(Cl)c1)NCc1nccnc1-c1ccco1", + "O=C(NCc1ccc(Cl)cc1)NCc1ccc(-c2ccoc2)nc1", + "CCOC(=O)c1cnc2ccc(Cl)cc2c1NCc1cccnc1", + "COc1cc(Cl)cc(C(=O)NCCc2nc(-c3ccccn3)cs2)c1", + "Cc1ccc(C)c(N2C(=O)CS/C2=N\\NC(=O)c2ccccc2Cl)c1", + "Cc1nc(-c2nc3c(s2)CN(C(=O)COc2ccc(Cl)cc2)CC3)cs1", + "COc1cc(Cl)cc(C(=O)NCCc2nnc(-c3ccccc3)o2)c1", + "O=C(c1ccccc1)c1cc(Cl)ccc1NC(=O)C1CCCO1", + "CC(=O)CC1(O)C(=O)N(Cc2ccccc2Cl)c2ccccc21", + "O=C(c1ccc(Cl)cc1)c1ccccc1C(=O)N1CCOCC1", + "O=C(Oc1ccccc1C(=S)N1CCOCC1)c1ccc(Cl)cc1", + "CCOC(=O)[C@@H](C)Oc1ccc(Oc2nc3ccc(Cl)cc3o2)cc1", + "O=C(NCCCc1ccccc1)c1sc2ccccc2c1Cl", + "COc1ccc(NC(=O)c2c(F)cccc2F)cc1N1CCCC1=O", + "Cc1ccc(N2CC(CNC(=O)c3c(F)cccc3F)OC2=O)cc1", + "COC(=O)c1c(NC(=O)c2c(F)cccc2F)sc2c1CCN(C(C)=O)C2", + "Cc1cc(NC(=O)NCc2ccc(F)c(F)c2)nn1-c1ccccc1", + "O=c1[nH]cnc2c(N3CCC(c4ccc(F)c(F)c4)CC3)nccc12", + "Cc1cc(C(F)F)n2ncc(C(=O)N3CCc4ccccc4C3)c2n1", + "Cn1cc(-c2cc(CNC(=O)Cc3ccc(F)cc3F)ccn2)cn1", + "Cc1ccc(F)cc1-n1nnc(C(=O)NCc2ccccc2F)c1C", + "Cc1cc(C)n(-c2ccc(C(=O)NCc3cc(F)cc(F)c3)cn2)n1", + "Cn1c(=O)[nH]c2ncc(-c3cccc(C(=O)NC4(C(F)F)CC4)c3)cc21", + "O=C(c1cnn2cccnc12)N1CCC(Oc2ccc(F)cc2F)CC1", + "NC1=N[C@@]2(c3cc(NC(=O)c4ccc(F)cn4)ccc3F)COC[C@H]2CS1", + "Cc1cc(Nc2nc(N[C@@H](C)c3ccc(F)cc3)c(C#N)cc2F)n[nH]1", + "Cc1cc(C)cc(NC(=O)Cn2c(C(F)(F)F)nc3ccccc32)c1", + "CN(CC(=O)NCc1ccc(OC(F)(F)F)cc1)c1nc2ccccc2s1", + "O=C1NCCN(C(=O)c2cc(C3CC3)on2)C1c1ccc(C(F)(F)F)cc1", + "Cn1c(C(F)(F)F)nc2cncc(C(=O)N(CC3CC3)c3cccnc3)c21", + "Cn1nc(-c2cccnc2)cc1CNC(=O)Nc1ccc(C(F)(F)F)cc1", + "O=C(c1ccc(C(F)(F)F)cc1)N1CCN(c2nnc3ccccn23)CC1", + "O=C(C(O)c1cccc(C(F)(F)F)c1)N1CCc2ccccc2C1", + "CC(C(=O)N[C@H]1CCOc2c(F)cccc21)c1c(F)cccc1F", + "CC(C)(C)c1nc2c3cc[nH]c(=O)c3c3cc(F)ccc3c2[nH]1", + "Cc1ccn2c(NC(=O)C3CC3)c(-c3ccc(F)cc3)nc2c1", + "Cn1c(C2CC(=O)N(c3ccc(F)cc3)C2)nc2ccccc21", + "Cc1ccc(S(=O)(=O)n2ccn(CC(=O)Nc3cccc(F)c3)c2=O)cc1", + "Nc1nnc(CC(=O)N/N=C/c2ccccc2OCc2ccccc2F)s1", + "COC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(F)cc1-n1cnnn1", + "COC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(F)ccc1-n1cnnn1", + "Fc1ccc(-c2csc3ncnc(NCCCn4ccnc4)c23)cc1", + "Cc1nnc2ccc(NCCn3nc(-c4ccc(F)cc4)ccc3=O)nn12", + "COc1c(C(=O)NCc2ccccc2C)sc2cccc(F)c12", + "O=C(Cc1ccc(F)cc1)NCC(c1ccsc1)c1ccco1", + "COc1c(C(=O)NC(C)c2ccccc2)sc2cccc(F)c12", + "O=C(NCC1(c2ccc(F)cc2)CC1)c1ccc2c(c1)OCO2", + "O=C(Cc1ccccc1)NCC(=O)OCC(=O)c1ccc(F)cc1", + "O=C(CCc1ccccc1F)NC(c1ccsc1)c1cccs1", + "O=C1/C(=C/c2ccncc2)CCC/C1=C\\c1ccncc1", + "COC(=O)c1ccccc1SCc1nc2ccccc2nc1C", + "Cc1ccc2nc(NC(=O)Cc3ccc4c(c3)CCO4)sc2c1", + "Cc1ccc(N2C(=O)CCSC23C(=O)Nc2ccccc23)cc1", + "O=C1OCCC1Sc1nc2ccccc2n1Cc1ccccc1", + "CC(=O)Oc1c(/C=N/N(C)c2ccccc2)sc2ccccc12", + "Cc1ccc(-c2ccc(S(=O)(=O)Nc3cccnc3)cc2)cc1", + "O=S(=O)(NCc1cccnc1)c1ccc2cccc3c2c1CC3", + "O=C(Nc1nccs1)c1ccc(OCCc2ccccc2)cc1", + "O=C(Cc1ccsc1)NCc1cccnc1Oc1ccccc1", + "O=C(Nc1nccs1)c1ccccc1OCCc1ccccc1", + "COc1ccccc1C(=O)NCc1cccnc1-c1cccs1", + "COc1ccc(/C=N/NC(=O)c2sccc2C)c2ccccc12", + "O=C(NCCc1cccs1)c1cccc(Oc2ccccn2)c1", + "Cc1ccc(C(=O)Nc2nc(COc3ccccc3)cs2)cc1", + "O=C(Cn1c(=O)n(CC2CS2)c2ccccc21)c1ccccc1", + "c1nc(SCc2ccc3c(c2)OCO3)c2c3c(sc2n1)CCCC3", + "O=C(NC1CCOC1)c1cc(-c2ccco2)nc2ccccc12", + "CN(C(=O)c1c(O)c2ccccc2n(C)c1=O)c1ccccc1", + "Cc1ccc2c(c1)NC(=O)c1cc(NC(=O)C3CC3)ccc1O2", + "O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)C(c2ccc(O)cc2)N1", + "O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1cc2ccccc2[nH]1", + "O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)c1ccccc1", + "CCC(=O)Nc1ccc(-c2nc3c(C)cccc3c(=O)o2)cc1", + "COc1ccc(-c2cncnc2-c2ccc(OC)cc2O)cc1", + "O=C(CN1C(=O)c2ccccc2C1=O)NCCc1ccccc1", + "COc1ccc2oc(=NCc3ccccc3)c(C(N)=O)cc2c1", + "N#Cc1cccc(C(=O)OCC(=O)NCCc2ccccc2)c1", + "COc1ccc(OC(=O)c2cnn(-c3ccccc3)c2C)cc1", + "C#CCOc1ccccc1/C=N/NC(=O)C(O)c1ccccc1", + "O=C1OC2(CCN(C(=O)c3cccnc3)CC2)c2ccccc21", + "COc1ccc(-n2ncc3c2CC(c2ccco2)CC3=O)cc1", + "Cc1oncc1CNC(=O)c1ccc(Oc2ccccc2)cc1", + "COc1cc(OC)cc(C(=O)Nc2cccc3cccnc23)c1", + "O=C(O)c1cccc(-c2ccc(CNCc3cccnc3)o2)c1", + "COc1cccc2cc(C(N)=O)c(=NCc3ccccc3)oc12", + "CC1(C)CC[S+]([O-])c2ccc(C#Cc3ncc(C(=O)O)cn3)cc21", + "Cc1cc(O)c(NC(=S)NC(=O)c2cc3ccccc3o2)cc1C", + "O=C(c1ccco1)N1CCN(c2csc3ccccc3c2=O)CC1", + "Cc1nc2sc(C(=O)c3ccc4c(c3)OCO4)c(N)c2c(C)c1C", + "CNC(=O)c1ccsc1NC(=O)c1cc2ccccc2cc1OC", + "CC(C)(Oc1cc2c(cc1-c1cncc(C#N)c1)CCO2)C(=O)O", + "COc1c(C)c(C(=O)c2ccc(N)c(C(=O)O)c2)n2ccccc12", + "Cc1occc1C(=O)NNC(=O)COc1ccc2ccccc2c1", + "COC(=O)c1ncn(-c2ccc(OC)cc2)c1-c1ccccc1O", + "N#Cc1c(N2CCCCC2)cc(-c2ccc3c(c2)OCO3)oc1=O", + "Cc1cc(C)cc(OCC(=O)NN2C(=O)c3ccccc3C2=O)c1", + "COc1cc(=O)n(-c2ccccc2)cc1C(=O)NCc1ccco1", + "CC(=O)c1ccc(C(=O)NCCn2ccc3ccoc3c2=O)cc1", + "COC(=O)c1ccc(-n2c(C)nc3ccc(OC)cc3c2=O)cc1", + "Cc1cc(OC2CN(C(=O)c3ccc4[nH]ccc4c3)C2)cc(=O)o1", + "O=C(c1ccco1)N1CCN(C(=O)c2cc3ccccc3o2)CC1", + "COc1ccc(NC(=O)c2c[nH]c3ccccc3c2=O)c(OC)c1", + "COc1ccc(C2(C(=O)Nc3cc(-c4ccco4)no3)CC2)cc1", + "COC(=O)c1ccc(Cn2cnc(-c3ccc(C)cc3)cc2=O)o1", + "Cc1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc(C)o2)o1", + "COC(=O)c1cccc(NC(=O)Cc2noc3ccc(C)cc23)c1", + "C[S+]([O-])Cc1cccc(C(=O)NS(=O)(=O)c2cccc3ncccc23)c1", + "CS(=O)(=O)c1cccc(C(=O)OC2CN(c3nc4ccccc4s3)C2)c1", + "Cn1c(CNC(=O)Cc2noc3ccccc23)nc2ccccc21", + "CNC(=O)CNC(=O)c1cc(-c2ccccn2)nc2ccccc12", + "NC(=O)c1cccc(CCNC(=O)c2ccc3nccnc3c2)c1", + "Cc1ccccc1Oc1cc(-n2ncc3c2CCCC3=O)ncn1", + "O=c1c2cnn(CCO)c2ncn1Cc1cccc2ccccc12", + "Cc1cccc(N2CC(c3noc(-c4ccncc4)n3)CC2=O)c1", + "O=C(NCCNC(=O)c1cnccn1)c1ccc2ccccc2c1", + "NC(=O)c1cc(OC2CN(c3ccnc4ccccc34)C2)ccn1", + "O=C(Cn1nc(C2CC2)ccc1=O)Nc1cccc2ncccc12", + "COc1ccc(/C=N/NC(=O)c2cc(-c3ccccc3)n[nH]2)cc1", + "CCn1cnc2ccc(-c3noc(-c4cccc(OC)c4)n3)cc21", + "O=C(NCc1ccccn1)c1ccc(=O)n(Cc2ccccc2)n1", + "Cc1ccc(NC(=O)c2[nH]cnc2C(=O)Nc2ccccc2)cc1", + "CCC(=O)N1N=C(c2ccco2)CC1c1ccc2nccnc2c1", + "Cn1nc(-c2cccc(NC(=O)Nc3ccccc3)c2)ccc1=O", + "NC(=O)c1cc(OC2CN(c3ccc4ccccc4n3)C2)ccn1", + "Cc1cccnc1NC(=O)Cn1cnc(-c2ccccc2)cc1=O", + "Nc1nc(-c2ccccc2)nc(N)c1Cc1ccc2c(c1)OCO2", + "Cc1ccc(C(=O)Nc2sc(Nc3ccccc3)nc2C(N)=O)cc1", + "Cc1nnc(CNCCN2C(=O)c3cccc4cccc(c34)C2=O)s1", + "CN(Cc1ccncc1)C(=O)c1cn[nH]c1-c1ccc2c(c1)OCO2", + "Cn1c(=O)c(CNC(=O)c2cccnc2C(N)=O)cc2ccccc21", + "COc1ccc(Nc2nccc(Nc3cccc(C(=O)O)c3)n2)cc1", + "Cc1cc(Nc2ccccc2C(=O)O)nc(Nc2cccc(O)c2)n1", + "c1cc(-c2noc(-c3ccc4c(c3)OCO4)n2)cc(N2CCCC2)n1", + "Cc1nnc(-c2cc3ccccc3n2CC(=O)NCc2ccco2)o1", + "Cn1cc(-c2ccc(CNC(=O)c3ccc4c(c3)OCO4)cn2)cn1", + "Cc1ccn2c(C(=O)N/N=C/c3ccc4c(c3)OCO4)c(C)nc2c1", + "Cc1cc2ncc3c(n2n1)CCN(C(=O)c1ccc2c(c1)OCO2)C3", + "CS(=O)(=O)c1ccc(-c2cnc(N)c(C(=O)Nc3ccccc3)n2)cc1", + "Cc1ccc(/C=N/NC(=O)c2ccc(C(=O)N/N=C/c3ccc(C)s3)o2)s1", + "O=C(Cn1nnc2ccccc2c1=O)N[C@@H](Cc1ccccc1)C(=O)O", + "O=C(Cn1nnc2ccccc2c1=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O", + "Nc1cc(N)nc(SC(C(=O)c2ccccc2)c2ccccc2)n1", + "Cc1ccc(-n2cnc3c(sc4nccc(N(C)C)c43)c2=O)cc1", + "Cc1ccc(C(=O)Nc2ccc(SCc3cccnc3)nn2)cc1", + "Cc1cc(C)c2c(n1)sc1c(=O)n(Cc3cccnc3)c(C)nc12", + "c1ccc2oc(C3CCCN(c4nc5cnccc5s4)C3)nc2c1", + "Cc1cccc(Nc2ncnc3c2sc2c(C)cc(C)nc23)c1", + "Cc1[nH]c2ccccc2c1C(Nc1nccs1)c1ccncc1", + "Cc1cc(C)n(-c2ncnc3sc(C)c(-c4ccccc4)c23)n1", + "c1ccc(CCc2nn3c(Cc4ccccc4)nnc3s2)cc1", + "CN1CCc2nc3sc(C#N)c(N)c3c(-c3ccccc3)c2C1", + "Cc1cc(C)n(-c2cccc(NC(=O)c3cnn4cccnc34)c2)n1", + "Cc1cc(C)n(-c2ccc(C(=O)Nc3cn4cccnc4n3)cc2)n1", + "Cc1cc(C)n(-c2ccc(NC(=O)c3[nH]nc4ncccc34)cc2)n1", + "N#Cc1cccnc1N1CCN(c2ccc(-c3ccco3)nn2)CC1", + "O=C(NCc1nc2ccccc2[nH]1)c1ccc2nc(C3CC3)cn2n1", + "Cc1cc(C)n2nc(C(=O)NCc3cccnc3-c3ccco3)nc2n1", + "O=C(NCc1cccc(CNC(=O)c2cnccn2)c1)c1cnccn1", + "O=C(NCCn1cc(-c2ccco2)cn1)c1cnn(-c2ccccc2)n1", + "CC1=C(C(=O)OCc2ccccc2)C(c2ccccn2)n2nnnc2N1", + "CC(NC(=O)c1ccccc1)c1nc(-c2ccc3c(c2)nnn3C)no1", + "Cn1nc(C(=O)N2CCc3nc4cc[nH]n4c(=O)c3C2)c2ccccc21", + "O=C(CCc1nc(-c2ccco2)no1)NCc1ccnc(-n2ccnc2)c1", + "Cc1ccc(-c2nnc(SCc3noc(CCC(=O)Nc4nccs4)n3)o2)cc1", + "O=C(c1cnc2ccccn12)N1CCN(c2ncnc3ccsc23)CC1", + "CCn1c2ccccc2n2c(SCc3nc4ccccc4[nH]3)nnc12", + "Nc1nc(SCc2nnc(Nc3ccccc3)s2)nc2sc3c(c12)CCC3", + "CC(C)c1ccc(-c2cc(=O)c3ccccc3o2)cc1", + "CCC(c1ccccc1)c1c(O)c2ccccc2oc1=O", + "CC(C)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1", + "O=C(CCC(=O)c1ccc2c(c1)OCCO2)c1ccccc1", + "COc1ccc(-c2cc(=O)c3c(O)c(OC)c(OC)cc3o2)cc1", + "COc1ccc(-c2coc3cc(O)cc(OC)c3c2=O)cc1OC", + "COc1cc(O)c2c(=O)cc(-c3ccc(OC)c(OC)c3)oc2c1", + "COc1ccc(-c2oc3cc(OC)cc(O)c3c(=O)c2OC)cc1", + "COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O)c(OC)c3o2)cc1", + "COc1ccc(-c2cc(=O)c3c(O)c(OC)c(OC)cc3o2)cc1O", + "COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O)cc3o2)cc1OC", + "COc1cc(O)c2c(=O)c(OC)c(-c3ccc(O)c(OC)c3)oc2c1", + "COc1cc(O)c2c(=O)c(O)c(-c3ccc(OC)c(OC)c3)oc2c1", + "COc1cc(O)c2c(=O)c(OC)c(-c3ccc(OC)c(O)c3)oc2c1", + "COc1cc2c(c(O)c1OC)C(=O)c1c(cc(C)c(O)c1OC)C2=O", + "COc1cc(-c2coc3cc(O)c(OC)c(O)c3c2=O)cc(O)c1OC", + "COc1ccc(-c2oc3cc(O)c(OC)c(O)c3c(=O)c2OC)cc1O", + "COc1cc(-c2cc(=O)c3c(O)c(OC)c(O)cc3o2)cc(O)c1OC", + "COc1cc2oc(-c3ccc(O)c(O)c3)c(OC)c(=O)c2c(O)c1OC", + "FC(F)(F)c1nnc2ccc(NCC3(c4cccc(Br)c4)CCOCC3)nn12", + "Cc1cc2nc3n(c2cc1C)C(CS(=O)(=O)c1ccc(Br)cc1)CS3", + "CCOC(=O)c1c(CSc2ccccn2)n(C)c2cc(Br)c(O)cc12", + "O=C(c1cc2ccccn2c1)N1CCCC(Oc2ncc(Br)cn2)C1", + "N#Cc1ccc(N2CC3CN(S(=O)(=O)c4ccccc4Br)CC3C2)nc1", + "O=C(NCc1ccc(Cl)cc1)NCC1CN(c2ccc(Cl)cc2)C(=O)O1", + "COCc1cnc2c(c1SCc1ccc(Cl)cc1Cl)c(=O)n(C)c(=O)n2C", + "CC1(C)c2cc(Cl)ccc2N(CCc2nn[nH]n2)c2ccc(Cl)cc21", + "O=C(Nc1ccccc1OCC1CCCO1)c1cc(Cl)cc(Cl)c1", + "CC(C)C(=O)Nc1cccc(C(=O)OCc2ccc(Cl)c(Cl)c2)c1", + "O=C(Nc1cnccc1Cl)N1CCN(Cc2ccc3c(c2)OC(F)(F)O3)CC1", + "O=C(c1ccc(C(F)(F)F)nc1)N1CCC(COc2ccncc2Cl)CC1", + "CC(C)n1cnc2cc(CNC(=O)c3c(F)cccc3Cl)ccc21", + "Cc1ccc(C2CC2C(=O)NNC(=S)Nc2ccc(F)c(Cl)c2)cc1", + "COc1ccc(N2Cc3cc(Cl)cc(OC)c3OC(C)C2=O)cc1F", + "C/C(CC(=O)NCc1ccc(Cl)cc1)=N\\NC(=O)c1cccc(I)c1", + "Cc1c(Cl)cccc1-c1ccc(CNCc2ccccn2)o1", + "O=C(CCc1ccc2cc[nH]c2c1)NCc1cccc(Cl)c1", + "C/C(=N\\NC(=O)C1CC1c1ccccc1)c1ccccc1Cl", + "Cc1nc(-c2ccc(Cl)cc2)sc1CCNS(=O)(=O)c1ccccc1", + "CC1(C)COc2cc(NC(=O)c3cccc(Cl)c3)ccc2NC1=O", + "O=C(Nc1ccccc1Cl)N1CCC(c2ccc3c(c2)OCO3)C1", + "COc1ccc(CCC(=O)Nc2nc3ccc(Cl)cc3s2)cc1OC", + "CCOc1cc(S(=O)(=O)n2cc(C)nc2-c2ccccc2)ccc1Cl", + "CCCCc1cc(=O)oc2cc(OCC(=O)Nc3nccs3)c(Cl)cc12", + "O=C(CN1CCCC1)N1c2ccccc2Sc2ccc(Cl)cc21", + "CC1CCc2c(sc3ncn(Cc4ccc(Cl)cc4)c(=O)c23)C1", + "Cc1nc2nccc(C(=O)NC3CC(c4ccc(Cl)cc4)C3)c2[nH]1", + "Cc1[nH]nc2ncc(C(=O)N3CCC[C@H]3c3ccc(Cl)cc3)cc12", + "O=C(c1n[nH]c2ccccc12)N1CCN(c2ccc(Cl)cc2)CC1", + "CCN(Cc1ccccc1)C(=O)c1cn(-c2ccccc2Cl)nn1", + "Cc1cccc(NC(=O)c2nnn(-c3cc(C)ccc3Cl)c2C)c1", + "O=C(NCc1ccc(Cl)cc1)N1CC(n2cnc3ccccc32)C1", + "COc1cc(Cl)cc(C(=O)NCCc2nc(-c3ccccc3)n[nH]2)c1", + "O=C(Cn1nc2ccccn2c1=O)N1CCCC1c1ccccc1Cl", + "COc1cc(Cl)cc(C(=O)NCCc2cnn(-c3ccccc3)n2)c1", + "CCn1cc(Cl)c(C(=O)NCc2cccnc2Oc2ccccc2)n1", + "COc1cc2c(N[C@H](C)c3ccccn3)c(C(N)=O)cnc2cc1Cl", + "Cc1ccc(Cl)cc1S(=O)(=O)N1CC(n2cc(-c3ccccc3)nn2)C1", + "CC(=O)Nc1ccc(NC(=O)CN(C)c2nc3c(Cl)cccc3s2)cc1", + "N#Cc1ccc(N2CC3CCN(S(=O)(=O)c4ccccc4Cl)C3C2)nc1", + "Cc1nc2cc[nH]n2c(=O)c1CC(=O)NC1CCOc2c(Cl)cccc21", + "COc1ccc(Cl)cc1NC(=O)CSc1ccnc2c1c(=O)n(C)c(=O)n2C", + "Cc1noc(C)c1S(=O)(=O)N1CC(n2nc(-c3ccc(Cl)cc3)ccc2=O)C1", + "Cc1ccc(NS(=O)(=O)c2cc(OCC(=O)Nc3nncs3)c(C)cc2Cl)cc1", + "CCc1csc(-n2cc(C(=O)N3CCc4c(Cl)cccc4C3)cn2)n1", + "Cc1c2c(nn1-c1ccc(SCc3ccc(Cl)cc3)nn1)CCC2", + "N#Cc1ccc(CN2CCN(c3ccccc3F)CC2)c(F)c1", + "COc1cc(F)c([C@@H]2CNC(=O)[C@H]2NC(=O)Nc2ccccc2)c(F)c1", + "Cc1noc(C)c1CCC(=O)NCc1cc(-c2ccc(F)cc2F)on1", + "Cn1ncc2c(=O)n(CC(=O)N3CCC(c4c(F)cccc4F)C3)cnc21", + "Cn1ccnc1C1(CNC(=O)c2ccc(OC3CC3(F)F)cc2)NC(=O)NC1=O", + "O=C(c1cccc(-c2c(F)cccc2F)c1)N1CCC[C@H](O)C1", + "O=C(COc1ccc(F)cc1)NCC1(c2ccc(F)cc2)CC1", + "CC1CCc2cc(F)ccc2N1C(=O)COc1ccccc1F", + "OCC12CO[C@H](c3ccc(F)cc3)N1[C@H](c1ccc(F)cc1)OC2", + "O=C(c1cc(F)c(Oc2ccccc2)c(F)c1)N1C[C@@H](O)C[C@H]1CO", + "Cc1cc(OC2CCN(C(=O)c3c(F)cccc3F)CC2)cc(=O)o1", + "CC1CN(C(=O)C(C)c2ccccc2C(F)(F)F)c2cccnc2O1", + "COc1cccc(/C=N/N(C(=O)C(F)(F)F)c2ccc(C)cc2C)c1", + "O=C(c1ccc(OC(F)(F)F)cc1)N1CCCC(Oc2ccncc2)C1", + "COc1ccc(N2CCCS2(=O)=O)cc1NC(=O)c1cccc(C(F)(F)F)c1", + "O=C(c1ccc(OC(F)(F)F)cc1)N1C[C@H]2C[C@@H]1CC2NS(=O)(=O)c1cccs1", + "Cc1nc(N2CCCC(c3nc4ccccc4o3)C2)cc(C(F)(F)F)n1", + "Cc1cc(C)n(C(CNC(=O)c2ccc(C(F)(F)F)nc2)c2ccsc2)n1", + "Cc1nn(CCNC(=O)c2ccc(C(F)(F)F)nc2)c(C)c1-c1ccsc1", + "CC(C)[C@@](O)(c1ccc2cc(OC(F)F)c(OC(F)F)cc2c1)c1cn[nH]n1", + "CC(C)[C@](O)(c1ccc2cc(OC(F)F)c(OC(F)F)cc2c1)c1cn[nH]n1", + "NCc1cc(Oc2cccc(C(=O)N3C[C@@H](O)[C@H](F)C3)c2)nc(C(F)(F)F)c1", + "Cc1[nH]c2ccccc2c1CCNC(=O)c1ccccc1F", + "O=C(Cc1ccc(F)cc1)NCc1ccc(C(=O)O)c(C2CC2)n1", + "COc1ccc(C2CN(c3nc4ccc(F)cc4o3)CCO2)cc1", + "Cc1ccc(CNC(=O)CCc2conc2-c2ccc(F)cc2)o1", + "CN1C(=O)CCc2cc(NC(=O)COc3ccc(F)cc3)ccc21", + "CCCCn1c(SCC(=O)O)nc2cc(-c3ccc(F)cc3)sc2c1=O", + "COC(=O)C1CC(Oc2ccccc2F)CN1C(=O)c1cccnc1", + "CC(=O)NCCSc1c(-c2ccc(F)cc2)[nH]c2ccccc12", + "CCn1c(-c2ccc(OC)c(F)c2)csc1=Nc1ccccc1", + "Cc1cccc(C(=O)NCCc2cnn(-c3ccccc3)n2)c1F", + "Cc1cccc(C(=O)NCCn2cc(-c3ccccc3)nn2)c1F", + "NC(=O)c1cccc2[nH]c(-c3ccc([C@@H]4CCCN4)cc3F)nc12", + "Cn1nccc1-c1cncc(CNC(=O)Cc2ccc(F)cc2)c1", + "Fc1cccc(-c2noc(-c3cccnc3NC3CCCC3)n2)c1", + "Cn1nc(-c2ccccn2)cc1CNC(=O)Cc1ccc(F)cc1", + "Cc1cccc(Nc2nc(=O)c(Cc3ccc(F)cc3)n[nH]2)c1C", + "Fc1cnc(OC2CCN(c3ccc4ccccc4n3)CC2)nc1", + "O=C(NCCc1coc(-c2ccc(F)cc2)n1)c1n[nH]c2c1CCC2", + "Cc1nc(C2CCCCN2C(=O)c2cnc3ccc(F)cc3c2)no1", + "CCc1ncnc(OC2CCN(C(=O)c3cccc(C#N)c3)C2)c1F", + "Cc1ncnc(N2CCN(C(=O)c3cc4ccccc4o3)CC2)c1F", + "O=C(COc1ccc(F)cc1)NCCn1cc(-c2ccncc2)cn1", + "Cn1nc(-c2ccccn2)cc1CNC(=O)COc1ccccc1F", + "Cc1ccn2c(=O)c(NC(=O)Nc3ccc(C)c(F)c3)c(C)nc2c1", + "CCc1ncnc(N2CC3C(=O)N(c4ccccc4)C(=O)C3C2)c1F", + "CCOc1ccnc2c1c(=O)n(CC(=O)Nc1ccccc1F)c(=O)n2C", + "O=C(CN1CC(c2ccccc2)CC1=O)Nc1ccccc1I", + "Cn1cc(NC(=O)C(c2ccccc2)c2ccccc2)cn1", + "Cn1cnc2cc(C(=O)N3CCc4ccccc4C3)ccc21", + "Cc1cccc2cc(C(=O)N3CCc4ncccc4C3)[nH]c12", + "O=C(CCCc1ccccn1)Nc1cnc2ccccc2c1", + "CNC(=O)CCNC(=O)c1ccccc1-c1ccccc1C#N", + "Cc1ccc(OCc2cccc(C(=O)N3CC(C#N)C3)c2)cn1", + "Cc1ccc(-c2ocnc2C(=O)Nc2cc(C)nc(C)c2)cc1", + "Cn1ccc(-c2noc(C(c3ccccc3)C3CC3)n2)cc1=O", + "Cc1ccc(C)c(NC(=O)Cn2cnc3ccccc3c2=O)c1", + "CNC(=O)c1ccc2cc([C@@]3(O)CCn4cncc43)ccc2c1", + "Cc1cccc(OC2CCN(C(=O)c3ccc(C#N)cc3)C2)n1", + "Cc1ccc2c(=O)c(C(=O)Nc3ccc(C)c(C)c3)c[nH]c2n1", + "Cn1cc(/C=N/NC(=O)C(O)c2ccccc2)c2ccccc21", + "O=C(c1cc2ccccn2c1)N1CCC(Oc2ccncc2)C1", + "Cc1nc(OCC(=O)NCc2ccccc2)c2ccccc2n1", + "Cc1cc(C)nc(NC(=O)COc2ccc3ccccc3c2)n1", + "O=C(Nc1cnn(C2CCOC2)c1)c1cccc2ccccc12", + "COc1ccc(-c2c(C(=O)NC3CC3)nc3ccccn23)cc1", + "COc1cc(O)ccc1C1Nc2ccccc2-c2cc(C)nn21", + "COc1ccc(C2Nc3ccccc3NC3=C2C(=O)NC3)cc1", + "CC1CCCc2c1nc(N)c(C#N)c2-c1ccc2c(c1)OCO2", + "COc1ncccc1CN(C)C(=O)c1nccc2ccccc12", + "COc1ccc(C2=Nc3ccccc3N3CCN=C23)cc1OC", + "Cc1cc(NNC(=O)OCc2ccccc2)c2ccccc2n1", + "Cc1cc(C)nc(NC(=O)c2c(-c3ccccc3)noc2C)c1", + "Cc1ccc(-c2cc(CC(=O)NCc3cccnc3)no2)cc1", + "COc1ccc(NC(=O)C(c2ccccc2)n2cccc2)cn1", + "COc1cccc(CC(=O)Nc2ccc(-c3ccn[nH]3)cc2)c1", + "O=C1CN(c2nc3ccccc3o2)CCN1Cc1ccccc1", + "COC(=O)c1cnc2nc(C)ccc2c1NCc1ccccc1", + "CCOc1ccccc1C(=O)Nc1ccc(-c2ccn[nH]2)cc1", + "Cc1cc(C)cc(NC(=O)Cn2cnc3ccccc3c2=O)c1", + "Cc1ccc(OCC(=O)Nc2ncc(-c3ccccn3)s2)c(C)c1", + "Cc1ccc(-c2nc(NC(=O)c3ccc(=O)n(C)c3)sc2C)cc1", + "CC1(C)Cc2nc3nc(S)n(-c4ccccc4)c(=O)c3cc2CO1", + "O=C(Cc1ccsc1)N1CC(c2ccccc2)C(c2ncon2)C1", + "COc1cc2c(-c3ccccc3)c(C)oc2cc1/C=N/NC(N)=S", + "CCOc1ccc(C(=O)NCc2cncc(-c3cccs3)c2)cn1", + "Cc1cc(C)cc(NC(=O)CSc2ccc(-c3ccco3)nn2)c1", + "Cc1ccccc1NC(=O)CCSc1nnc(-c2ccccc2)o1", + "CC(=O)Nc1cccc(Oc2nc(C)nc3sc4c(c23)CCC4)c1", + "Cc1ccccc1OCC(=O)NCc1nccnc1-c1ccsc1", + "CCC(=O)NC(=S)Nc1ccc(-c2nc3cc(C)ccc3o2)cc1", + "Cc1onc(-c2ccccc2)c1C(=O)Nc1nc2c(s1)CCCC2", + "Cc1ccsc1C(=O)N1CCC(c2nc(-c3ccccc3)no2)C1", + "Cc1noc(C2CN(C(=O)c3cccs3)CC2c2ccccc2)n1", + "CCC(=O)Nc1ccc(SCc2nnc(-c3ccccc3)o2)cc1", + "CC(Oc1ccccc1)C(=O)NCc1nccnc1-c1ccsc1", + "Cc1cccc(C)c1NC(=O)CSc1nc(=O)c2ccccc2[nH]1", + "Cc1ccccc1OCc1ccc(-c2nc(C#N)c(N(C)C)o2)o1", + "Cc1ccc(C(=O)OCCn2c(C)nc3ccccc3c2=O)cn1", + "Cc1ccc(-c2noc(C3CC(=O)N(Cc4ccco4)C3)n2)cc1", + "COc1ccc(NC(=O)c2ccc(-n3cccn3)cc2)c(OC)c1", + "COc1ccc2c(=O)c(C(=O)NCCc3ccccn3)c[nH]c2c1", + "COc1ccc(/C=N/n2c(C)nc3ccccc3c2=O)c(OC)c1", + "COc1ccccc1OCC(=O)N/N=C/c1c[nH]c2ccccc12", + "COc1ccccc1NC(=O)C(C)n1cnc2ccccc2c1=O", + "CCCOc1ccccc1C(=O)Nc1nonc1-c1ccccc1", + "Cn1nc(CNC(=O)c2cc(=O)c3ccccc3o2)cc1C1CC1", + "COc1ccccc1CCC(=O)Nc1cc(-c2cccnc2)no1", + "COc1ccc(CNC(=O)c2cnc3ccc(C)cn3c2=O)cc1", + "COc1ccc(NC(=O)c2cccn2-c2cccnc2)cc1OC", + "CCOc1ccc(CC(=O)Nc2cc(-c3cccnc3)no2)cc1", + "COc1cccc(-c2cn3c(n2)N(C(=O)c2ccco2)CCC3)c1", + "O=C(CCc1ccccc1)Nc1nnc(COc2ccccc2)o1", + "Cc1cc(=O)c(OCC(=O)Nc2cccc3cccnc23)cn1C", + "Cc1ccc(S(=O)(=O)NC(=O)c2cc(C)n(-c3ccccc3)n2)cc1", + "Cc1ccc(S(=O)(=O)NC(=O)c2ccn(Cc3ccccc3)n2)cc1", + "Cc1ccc(-c2ccsc2C(=O)N2CCN3C(=O)NC(=O)C3C2)cc1", + "Cn1ccnc1-c1cccc(NC(=O)c2ccc(S(C)(=O)=O)cc2)c1", + "CNC(=O)c1ccc(S(=O)(=O)N(C)c2cccc3cccnc23)cc1", + "Cc1c(N2C(=O)CSC2c2ccco2)c(=O)n(-c2ccccc2)n1C", + "COc1cccc(OC)c1C(=O)Nc1nnc(-c2ccccc2C)s1", + "Cc1c(C(=O)O)cnn1-c1ccc(C(=O)N(C)Cc2ccoc2)cc1", + "COc1ccc(/C(CC2OC(=O)c3ccccc32)=N/NC(N)=O)cc1", + "Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccco2)no1", + "COC(=O)c1ccc(Cn2nc(C3CC3)n(-c3ccccc3)c2=O)o1", + "CNC(=O)C1Cc2ccccc2N1C(=O)Nc1ccc2c(c1)OCO2", + "COc1cccc(C(=O)Nc2ccc(-c3nnc(C)o3)cc2)c1OC", + "Cc1noc(NC(=O)c2c(O)c3cccc4c3n(c2=O)CCC4)c1C", + "Cc1cc(OC2CN(C(=O)Cn3c(=O)oc4ccccc43)C2)ccn1", + "COC(=O)c1ccc(C(=O)NCc2ccc(-c3ccnn3C)o2)cc1", + "COC(=O)c1ccc(C(=O)NCC(c2ccco2)n2cccn2)cc1", + "COC(=O)c1ccc(C(=O)NCCn2cc(-c3ccco3)cn2)cc1", + "COc1ccc(S(=O)(=O)Nc2cccnc2Nc2ccc(O)cc2)cc1", + "COc1cccc2sc(N(C)CC(=O)Nc3ccc4c(c3)OCO4)nc12", + "O=S(=O)(Nc1ccc2c(c1)OCCO2)c1ccc(-c2nnc(C3CCC3)o2)o1", + "CCn1ccc(C(=O)Nc2ccccc2Sc2ccccc2)n1", + "Cc1ccc(C(=O)c2sc(NCc3ccccc3)nc2N)cc1", + "Cc1ccccc1-c1nnc(NC(=O)CCc2ccccc2)s1", + "CCc1ccc(NC(=O)CSc2ncnc3ccccc23)cc1", + "Cc1cccc(NC(=O)NCc2cncc(-c3ccsc3)c2)c1", + "Cc1nc2ccccc2nc1SCC(=O)NCc1ccccc1", + "Nc1c(C(=O)N2CCCC2)sc2nc(-c3ccccc3)ccc12", + "O=C(N/N=C/c1c[nH]c2ccccc12)c1csc2c1CCCC2", + "CN1CCc2nc(SCC(=O)c3ccccc3)c(C#N)cc2C1", + "CCC(Sc1ccccc1)C(=O)Nc1nnc(-c2ccccc2)s1", + "CCc1ccc(-c2ccc(SCc3ccccn3)nn2)cc1", + "CC(C)n1ncc2ccc(NC(=O)c3cc(-c4ccco4)[nH]n3)cc21", + "Cc1ccc(O)cc1Nc1ccnc(Nc2cccc(C(N)=O)c2)n1", + "CN(C)c1nc(N)nc(COc2ccc3oc4ccccc4c3c2)n1", + "Cn1nc2c(cc1=O)CC(NC(=O)c1cnc3ccccc3n1)CC2", + "O=C(c1cccc(-n2cccn2)c1)N1CCC(Oc2ncccn2)C1", + "CCOc1cccc(-c2cc(C(=O)N/N=C/c3cccnc3)[nH]n2)c1", + "Cc1ccc(-c2[nH]ncc2CNS(=O)(=O)c2cccc3nsnc23)cc1C", + "NC(=O)COc1ccc(C(=O)NCc2ccnc(-n3ccnc3)c2)cc1", + "COc1ccc2c3n(c(=NC(=O)c4cccnc4)nc2c1OC)CCN3", + "COC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccc(-n2cnnn2)c1", + "Cc1cc(N=Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)c(N)cc1O", + "O=C1NC(=O)/C(=C\\c2c[nH]c(=O)c(-c3ccc(N4CCNCC4)nc3)c2)S1", + "CCc1nnc2sc(-c3ccc(OC)c(NS(=O)(=O)c4ccccc4)c3)nn12", + "CCn1c(SCc2cccnc2)nnc1-c1c[nH]c2ccccc12", + "Cc1ccccc1CNc1ccc(-c2nn3c(C)nnc3s2)cc1", + "c1ccc2nc(-c3nn4c(C5CCCCC5)nnc4s3)ccc2c1", + "C(#Cc1ccccc1)CNCCSc1nnnn1-c1ccccc1", + "Cc1cccc2sc(N3CCN(c4ncccc4C#N)CC3)nc12", + "CCn1c(SCc2ccccc2C#N)nnc1-c1ccc(N)cc1", + "c1cnc2nc(C3CCN(c4ccc5nncn5n4)CC3)ccc2c1", + "O=C(NCCc1nc2ccccc2[nH]1)C(c1ccccc1)n1cnnn1", + "Cn1ccnc1C1(CNC(=O)c2ccc(-n3cc[nH]c3=O)cc2)NC(=O)NC1=O", + "O=C(O)c1ccc(CCNC(=O)C2Cc3ccccc32)cc1", + "CCC(C(=O)O)c1ccc(N2Cc3ccccc3C2=O)cc1", + "COc1cccc2cc(C(=O)NCC3(c4ccsc4)CC3)oc12", + "O=C1CC2(CCN(C(=O)c3cccs3)CC2)Oc2ccccc21", + "CCOC(=O)c1c(NC(=O)C#Cc2ccccc2)sc(C)c1C", + "CCCN(Cc1ccsc1)C(=O)c1cc(=O)c2ccccc2o1", + "Cc1noc(C)c1C(c1ccccc1)S(=O)(=O)c1ccccc1", + "Cc1ccccc1OCC(=O)NCc1ccc(-c2cccs2)o1", + "O=C(NC1CSCC1OC(=O)c1ccccc1)c1ccccc1", + "CC(Oc1ccccc1)C(=O)NCc1ccc(-c2ccsc2)o1", + "O=C(c1cc2ccccc2o1)N1CCSC(c2ccco2)CC1", + "Cc1csc(C(=O)N2CCC3(CC2)OC(=O)c2ccccc23)c1", + "CCOc1ccc(C(=O)NCc2ccc(-c3ccsc3)o2)cc1", + "O=C(COCc1ccccc1)NCc1cc(-c2ccoc2)cs1", + "COc1cc(OC)c(/C=C2/C(=O)Nc3ccccc32)c(OC)c1", + "CCOC(=O)c1cc2c(n(-c3ccccc3)c1=O)CCCC2=O", + "COC(=O)C(O)(c1ccccc1)C1C(=O)N(C)c2ccccc21", + "CCOC(=O)C1=C(N)Oc2cc(O)ccc2C1c1ccccc1", + "COc1ccc2c(c1OC)C(=O)N(c1ccc(C)c(C)c1)C2=O", + "CC(=O)Oc1ccc(N2C(=O)C3C4C=CC(CC4)C3C2=O)cc1", + "COC(=O)c1ccccc1NC(=O)C1COc2ccccc2C1", + "CC(=O)Oc1ccc(N2C(=O)C3C4C=CC(C4)C3C2=O)c(C)c1", + "COC(=O)c1ccc(-c2ccc(CNCc3ccco3)o2)cc1", + "CCOc1ccc(-c2oncc2-c2ccc(OC)cc2)c(O)c1", + "c1cc2c(cc1CC1NCCc3cc4c(cc31)OCO4)OCO2", + "CCOC(=O)c1cc2ccccc2n1S(=O)(=O)c1ccc(C)cc1", + "COc1cccc(C(=O)NCc2cc(-c3ccoc3)cs2)c1OC", + "COc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1OC", + "O=C1OC(COc2ccccc2[N+](=O)[O-])CC1Cc1ccccc1", + "COc1ccccc1Oc1ccc(N2CC(C(=O)O)CC2=O)cc1", + "O=C(/C=C\\c1ccc(O)cc1)N[C@@H](Cc1ccc(O)cc1)C(=O)O", + "O=C(/C=C/c1ccc(O)cc1)N[C@@H](Cc1ccc(O)cc1)C(=O)O", + "O=C(NCC1COc2ccccc2O1)C1COc2ccccc2O1", + "COc1ccccc1OCC(=O)NCc1ccc(-c2ccco2)o1", + "COC(=O)c1ccc(C)c(NC(=O)C2COc3ccccc3O2)c1", + "CCOC(=O)CN1C(=O)C(O)(CC(=O)c2ccco2)c2ccccc21", + "COC(=O)c1cc(-c2cc3c(cc2C(=O)O)OCO3)n2c1CCCC2", + "CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)N)C(=O)[C@@]12C", + "O=C(c1cc2ccccc2s1)N1CCC(c2ccsc2)CC1", + "CNCc1ccccc1Sc1cccc2ccccc12", + "O=C(Cc1c(F)cccc1Cl)N1C2CCC1CC(n1cc(Br)cn1)C2", + "O=C(CCc1cccc(Cl)c1)N1CCC(Oc2ccncc2Br)C1", + "COc1ccc(Br)c(C(=O)N2CCC(COc3ccc(F)cn3)C2)c1", + "Brc1ccc2nc(N3CCC(COc4cnccn4)CC3)ncc2c1", + "O=C(c1ccc(COc2ccc(Br)cc2)cc1)N1CCCC1", + "O=C(NCCCCNC(=O)c1cccc(Cl)c1)c1cccc(Cl)c1", + "CS(=O)(=O)N1CCCc2ccc(NC(=O)COc3ccc(Cl)cc3Cl)cc21", + "COc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)c(Cl)cc2Cl)cc1", + "CNCCCOc1cc(F)c(-c2c(Cl)nc3ncnn3c2N[C@@H](C)C(F)(F)F)c(F)c1", + "CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O", + "CCC1CCc2nc(N)c(C#N)c(-c3ccccc3Cl)c2C1", + "COc1ncc(C(=O)N2CCN(C3CC3)c3ccccc32)cc1Cl", + "Cn1cccc(C(=O)N2CCN(C3CC3)c3ccc(Cl)cc32)c1=O", + "O=C(CNC(=O)c1cncc(-c2ccc(Cl)cc2)c1)NCC1CC1", + "CC(=O)N1CC(C)(C)c2ccc(NC(=O)c3cccnc3Cl)cc21", + "O=C(Nc1cccc(N2CCCCC2=O)c1)Nc1ccccc1Cl", + "O=C(CCc1cccc(Cl)c1)NCCn1cc(-c2ccoc2)cn1", + "Cc1cc(Cl)ccc1OCC(=O)NCCc1nc2ccccc2[nH]1", + "O=C(Nc1ccc(C(=O)N2CCCC2)cc1)Nc1cccc(Cl)c1", + "Cc1nn(Cc2ccc(C(=O)NCc3ccccc3)o2)c(C)c1Cl", + "CN1C(=O)CCc2cc(NC(=O)NCc3ccc(Cl)cc3)ccc21", + "O=C(NC1CCN(c2ccccc2Cl)C1=O)c1onc2c1CCCC2", + "CO[C@@H]1C[C@H](c2nnc(C)o2)N(C(=O)C2=Cc3cc(Cl)ccc3OC2)C1", + "COC(=O)c1ccccc1C(=O)N1CCCC(Oc2ncc(Cl)cn2)C1", + "Cc1cc(Cn2nnc(C(=O)N3CCC3c3ccc(Cl)cc3)c2C)on1", + "O=c1[nH]c2nc(NCc3ccccc3Cl)ncc2c(=O)n1C1CCCC1", + "Cn1ccnc1C1(CNC(=O)[C@@H]2C[C@H]2c2ccc(Cl)cc2)NC(=O)NC1=O", + "C[C@@H](CO)NC(=O)c1cc(-c2ccc(Cl)cc2)nn(-c2cnn(C)c2)c1=O", + "Cc1cc2nn(CC(=O)N3CCOCC3)c(=O)n2c(-c2cccc(Cl)c2)n1", + "COc1ccc(CCNC(=O)c2nnn(-c3ccc(Cl)cc3)n2)cc1OC", + "O=C(NCCc1cccc(Cl)c1)C1COc2ccccc2C1", + "O=C(CCc1cccc(Cl)c1)NCC1COc2ccccc21", + "O=C(O)[C@H]1CN(Cc2ccccc2)C[C@@H]1c1ccc(Cl)cc1", + "O=C(O)[C@H]1CN(Cc2ccccc2)C[C@H]1c1ccc(Cl)cc1", + "CC(Oc1ccccc1Cl)C(=O)Nc1ccc2c(c1)CCC2", + "Cc1cc(OCC(=O)Nc2ccc3c(c2)CCC3)ccc1Cl", + "O=C(Cc1cc(Cl)ccc1Sc1ccccc1)N1CCOCC1", + "O=C(COc1ccc(Cl)cc1)N1CCOC(c2ccccc2)C1", + "CCc1ccc(C(=O)Nc2cc3c(cc2Cl)OCCCO3)cc1", + "COc1cc(NC(=O)C2CC2c2ccccc2)c(OC)cc1Cl", + "Cc1ccc(C(C)NC(=O)COC(=O)c2cccc(Cl)c2)cc1", + "CCC(CO)NC(=O)c1ccccc1C(=O)c1ccc(Cl)cc1", + "Cc1ccccc1C(=O)OCC(=O)NCCc1ccc(Cl)cc1", + "COC(=O)[C@H](c1ccccc1Cl)N1CCc2sc(OC(C)=O)cc2C1", + "CC(C)(Oc1ccc(Cl)cc1)C(=O)OCCOC(=O)c1cccnc1", + "CN(C)CCOC1=Cc2ccccc2Sc2ccc(Cl)cc21", + "O=C(c1ccccc1Cl)N1CCSC(c2ccccc2)CC1", + "CN(C)CC/C=C1/c2ccccc2Sc2ccc(Cl)cc21", + "CC(C(=O)Nc1ccc2c(c1F)CCNC2)c1ccccc1F", + "O=C(NCCc1cccc(F)c1F)c1cc(=O)[nH]c2c1CCCC2", + "O=C(Nc1ccccc1)C1CCN(S(=O)(=O)c2cccc(F)c2F)CC1", + "CCc1c(C(=O)NNC(=O)C(O)c2cc(F)cc(F)c2)ccc(O)c1C", + "CCc1c(C(=O)NNC(=O)[C@@H](O)c2cc(F)cc(F)c2)ccc(O)c1C", + "CCc1c(C(=O)NNC(=O)[C@H](O)c2cc(F)cc(F)c2)ccc(O)c1C", + "CCCn1c(CCNC(=O)c2cc(F)cc(F)c2)nc2cccnc21", + "O=C(c1ccccc1S(=O)(=O)C(F)F)N1CC2CN(c3cnccn3)CC2C1", + "O=c1[nH]c2ccc(S(=O)(=O)N3CCN(c4ccccc4OC(F)F)CC3)cc2[nH]1", + "O=C(Nc1cc(C(F)(F)F)ccc1N1CCCCC1)c1ccncc1", + "O=C(NCc1cccc(C(F)(F)F)c1)c1csc(C(=O)NC2CCCC2)n1", + "Cc1nn(CCNS(=O)(=O)c2cccc(C(F)(F)F)c2)c(C)c1-c1ccsc1", + "O=C(Nc1ccccc1C(F)(F)F)c1c2c(nn1C1CCS(=O)(=O)C1)CCC2", + "CC(C)c1cc(=O)n2c(n1)SCC2CC(=O)Nc1ccc(OC(F)(F)F)cc1", + "Cc1nn(CCNS(=O)(=O)c2ccc(OC(F)(F)F)cc2)c(C)c1-c1ccco1", + "FC(F)(F)c1ccccc1CNCCCSc1nnnn1-c1ccccc1", + "O=c1ccc(-n2cccn2)nn1CC1CCN(c2nccc(C(F)(F)F)n2)CC1", + "O=C(Cc1ccc(C(F)(F)F)cc1)N1CCSC(c2ccco2)CC1", + "O=C(OCCOCCO)c1ccccc1Nc1cccc(C(F)(F)F)c1", + "COc1ccc(F)cc1S(=O)(=O)N1CCC(COc2cccc(C(F)(F)F)n2)C1", + "O=C(Nc1cccc(F)c1)NC1CCCN(c2ccccc2)C1=O", + "CCc1nc(C)c(-c2nc(C3(c4cc(F)ccc4C)CC3)no2)o1", + "NC(=O)c1cc(NC(=O)NC2(Cc3ccccc3)CC2)ccc1F", + "COC(=O)c1cn2nc(-c3ccc(F)c(C)c3)cc(C(C)C)c2n1", + "C/C(CC(=O)Nc1ccc(F)cc1)=N\\NC(=O)c1ccccc1C", + "Cc1cc(C)c(C(=O)NCCc2c[nH]c3ccc(F)cc23)c(=O)[nH]1", + "O=S(=O)(c1cccs1)N1CCN(Cc2nc(-c3ccc(F)cc3)cs2)CC1", + "O=C(CC1CCCC(=O)N1)Nc1ccc(Oc2ccccc2F)nc1", + "O=C(C(c1ccc(F)cc1)C1CC1)N1CCc2c([nH]c(=O)[nH]c2=O)C1", + "Cc1ccc(NC(=O)c2ccc(F)cn2)cc1C(=O)N1CCOCC1", + "Cn1cc(-c2ccco2)nc1CCNC(=O)COc1ccc(F)cc1", + "Cc1noc(C)c1-c1ccc(CNC(=O)NCc2ccc(F)cc2)o1", + "O=C1CCc2cc(S(=O)(=O)N3CCCC3c3cccnc3)c(F)cc2N1", + "CO[C@H]1C[C@H](c2nnc(C)o2)N(C(=O)c2sc3ccc(F)cc3c2C)C1", + "O=C(CN1c2ccccc2N(C2CC2)S1(=O)=O)NCc1ccc(F)cc1", + "O=C(CCc1csc2nc(C3CC3)cn12)NCc1ccccc1F", + "Cn1cc(-c2cccs2)nc1CCNC(=O)Cc1ccc(F)cc1", + "Cc1ccc(NC(=O)c2sc(-n3cccc3)nc2C(C)C)cc1F", + "Cc1ccccc1OCc1nnc(SCc2ccc(F)cc2)n1C", + "O=C(Cc1ccn(-c2ccc(F)cc2)n1)Nc1cc2n(n1)CCCC2", + "O=C(NC1CCCN(c2ccccc2F)C1)c1cnn2cccnc12", + "Cn1cc(-c2nn(C)cc2C(=O)Nc2ccc(F)c(C3CC3)c2)cn1", + "Cc1cn2nc(C(=O)N3CCN(c4ccccc4F)CC3)ccc2n1", + "Cc1ccnc(N2CC3CN(c4nc5ccc(F)cc5o4)CC3C2)n1", + "CC(C)N(C(=O)c1nn(-c2ccc(F)cc2)ccc1=O)c1cnn(C)c1", + "C[C@H]1CNC(=O)c2cnn3ccc(nc23)N[C@H](C)c2cc(F)ccc2O1", + "COc1ccc(C2CC(c3ccccc3F)N3NN=NC3=N2)cc1OC", + "Cc1cc(NC(=O)Cc2ccc(F)cc2)n(-c2nc(=O)c(C)c(C)[nH]2)n1", + "Fc1c(C2CC2)ncnc1N1CCN(c2ncnc3cnccc23)CC1", + "O=C(Cc1ccc(F)cc1)Nc1cccc(C2OCCCO2)c1", + "COc1ccc(C(=O)NC2(c3ccccc3F)COC2)cc1OC", + "COC(=O)c1ccc(C(=O)NCC(OC)c2cccc(F)c2)cc1", + "N#CC(c1ccccc1)(c1ccccc1)[C@@H]1CCNC1", + "O=C(CN1CCc2ccccc2C1=O)NCc1ccccc1", + "CC1(C)C(=O)Nc2cc(C(=O)NCc3ccccc3)ccc21", + "CC1CN(C(=O)c2cccn(C3CC3)c2=O)c2ccccc21", + "O=Cc1ccc(N2CCN(c3ccc(C=O)cc3)CC2)cc1", + "N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1", + "COCCc1ccc(Oc2ncnc3sc4c(c23)CCC4)cc1", + "CC(C)c1cccc(NC(=O)Cn2ccc3sccc3c2=O)c1", + "Cc1cccc(-c2nc(C)c(CCNC(=O)c3ccco3)s2)c1", + "COc1ccc(Nc2nc(Cc3cccc(OC)c3)cs2)cc1", + "COc1cccc(Oc2ncnc3sc4c(c23)CCCCC4)c1", + "O=C(O)CCn1c(SCCc2ccccc2)nc2ccccc21", + "O=C(Nc1ccc2c(c1)N(C(=O)c1cccs1)CCC2)C1CC1", + "O=C(Nc1ccc2c(c1)CN(C(=O)C1CC1)CC2)c1cccs1", + "Cc1sc2ccn(C)c(=O)c2c1C(=O)NC(C)c1ccccc1", + "COc1ccc(CCC(=O)Nc2nc3ccc(C)cc3s2)cc1", + "CCOC(=O)C1=C(C)NC(=S)NC1c1ccc2ccccc2c1", + "Cc1ccc(-c2nocc2CCC(=O)NCc2cccs2)cc1", + "COc1ccc2cc(C(=O)N(Cc3ccsc3)C3CC3)[nH]c2c1", + "Cc1ccsc1CCC(=O)NCc1cncc(-c2ccoc2)c1", + "COc1ccccc1C(=O)NC(=S)N1CCCc2ccccc21", + "O=C1CN(C(=O)CCCSc2ccccc2)c2ccccc2N1", + "Cc1csc(-c2cc(S(=O)(=O)N3c4ccccc4CC3C)c(C)s2)n1", + "CNC(=O)c1cccc(NC(=O)C2CCOc3ccccc32)c1", + "Cc1ccc(Cc2ccccn2)cc1NC(=O)C1(C(=O)O)CC1", + "COc1ccc(CCNC(=O)c2cc3nc(C)ccc3o2)cc1", + "Cc1ccc2c(c1)CCC(C(=O)Nc1ccc(C(N)=O)cc1)O2", + "CCOC(=O)c1c(C)[nH]c(/C=C2\\C(=O)Nc3ccccc32)c1C", + "Cc1[nH]c(C=C2C(=O)Nc3ccccc32)c(C)c1CCC(=O)O", + "Cc1cc(N2C(=O)C3CCC(c4ccccc4)CC3C2=O)no1", + "COc1cccc(C(=O)N2c3ccccc3NC(=O)CC2C)c1", + "Cc1nc2c(OCc3ccccc3)cccn2c(=O)c1CCO", + "O=C(O)[C@H](Cc1ccccc1)NC(=O)N1CCc2ccccc21", + "COc1ccc2cc(C(C)C(=O)Nc3cc(C)on3)ccc2c1", + "COc1cccc(C(=O)N2CC(C)C(=O)Nc3ccccc32)c1", + "COc1ccc(-c2ccnc3c(OC)ccc(N)c23)cc1OC", + "O=C(COc1ccccc1)NC1CC(=O)N(c2ccccc2)C1", + "O=C(NCc1ccccc1)NCC(c1ccco1)c1ccco1", + "CC1C(=O)NCCN1C(=O)c1ccc(Oc2ccccc2)cc1", + "COc1ccccc1CC(=O)Nc1ccc2c(c1)CCC(=O)N2", + "COc1ccccc1N1C(=O)CC(Nc2ccc(C)cc2)C1=O", + "COc1ccccc1OCC#CCNC(=O)Nc1ccccc1", + "CCc1cc(C(=O)Cc2nc3ccccc3n2C)c(O)cc1O", + "CC(=O)Nc1ccc(C(=O)NCC2COc3ccccc32)cc1", + "Cc1noc(C)c1CC(=O)NCc1ccc(-c2ccoc2)cc1", + "Cc1cc(C)cc(NC(=O)CCn2c(=O)oc3ccccc32)c1", + "COc1ccc(CNC(=O)c2ccc3c(c2)CC(=O)N3C)cc1", + "COc1ccc(-c2n[nH]c(C)c2-c2ccccc2OC)c(O)c1", + "O=C(Nc1ccc2c(c1)CN(C(=O)c1ccco1)CC2)C1CC1", + "CCOc1ccccc1C(=O)N1c2ccccc2CC1C(N)=O", + "O=C(Nc1ccc(N2CCCCC2=O)cc1)Oc1ccccc1", + "COc1ccc(C(C)NC(=O)c2ccc3ncsc3c2)cc1OC", + "COCc1ccccc1NS(=O)(=O)c1cccc2cc(C)cnc12", + "O=C(NCCOc1ccccc1)NCc1cc(-c2ccco2)cs1", + "Cc1ccc(NC(=O)CS(=O)(=O)c2cn(C)c3ccccc23)cc1", + "CCOC(=O)c1sc(C)c2c(=O)n(Cc3ccccc3)c(C)nc12", + "Cc1nc(-c2ccc(NC(=O)C3CC=CCC3C(=O)O)cc2)cs1", + "Cc1cccc(CS(=O)(=O)NCc2cncc(-c3ccoc3)c2)c1", + "Cc1ccc(S(=O)(=O)Cc2nc3cc(C)c(C)cc3[nH]c2=O)cc1", + "CC1=C(C(=O)OCc2ccccc2)C(c2ccsc2)NC(=O)N1C", + "Cc1c(CS(=O)(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C", + "Cc1ccc(S(=O)(=O)NCc2cncc(-c3ccco3)c2)cc1C", + "COC(=O)C1=C(C)NC(=S)NC1c1ccc(OC)c2ccccc12", + "CCc1ccc(C(=O)NC(=S)Nc2ccc3c(c2)OCCO3)cc1", + "COC(=O)c1ccccc1NC(=S)NC(=O)CCc1ccccc1", + "Cc1cccc(CS(=O)(=O)NCc2ccc(-c3ccco3)nc2)c1", + "Cc1nc(C)c(C(=O)N2CCCC3(C2)OC(=O)c2ccccc23)s1", + "COC(=O)c1sc2nc3c(c(-c4ccc(C)o4)c2c1N)CCCC3", + "CCOc1cc(C)ccc1S(=O)(=O)Nc1cccc2cccnc12", + "Cc1ccc(C)c(S(=O)(=O)NCc2ccc(-c3ccco3)nc2)c1", + "CC(C)n1cc2cc(C(=O)NCc3ccc4c(c3)OCO4)sc2c1", + "CC(=O)c1cccc(NC(=O)c2cccnc2OC2CCSC2)c1", + "COc1ccccc1CN(C(=O)c1cncc(C(=O)O)c1)C1CC1", + "CC(=O)Nc1ccc(C(=O)NCCc2ccc(C(=O)O)cc2)cc1", + "COc1cc(C(=O)O)nc(C(=O)NCC2(c3ccccc3)CC2)c1", + "COC(=O)c1cccc(C(=O)N2CCOc3ccccc3C2C)n1", + "COc1ccc(C(NC(=O)c2cc(C(=O)O)ccn2)C2CC2)cc1", + "O=C(CCCCCN1C(=O)c2cccc3cccc(c23)C1=O)NO", + "CC(C)CNC(=O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O", + "CCC(NC(=O)c1ccccc1NC(=O)c1ccccc1)C(=O)O", + "CCOC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1ccco1", + "Cn1c(C(=O)NCC2CCCO2)cc2c(=O)oc3ccccc3c21", + "COc1ccccc1OCC(=O)N1c2ccccc2CC1C(N)=O", + "COc1ccccc1OCC(=O)Nc1ccc2c(c1)CC(=O)N2C", + "O=C(Nc1ccc2c(c1)OCO2)N1CCOC(c2ccccc2)C1", + "Cc1noc(C)c1C(=O)N1CCC2(CC1)OC(=O)c1ccccc12", + "COc1cccc(NC(=O)NCC(c2ccco2)c2ccco2)c1", + "COc1ccc(CNC(=O)NCc2ccc(-c3ccco3)o2)cc1", + "CCOc1ccc(C(=O)NN2C(=O)C3C4C=CC(C4)C3C2=O)cc1", + "CC(O)(CNC(=O)c1cc(-c2ccccc2)on1)Cc1ccco1", + "COc1cc(=O)n2c(c1C(=O)Nc1ccc(C(C)=O)cc1)CCC2", + "Cc1cccc(OCC(=O)Nc2ccc3c(c2)C(=O)NCCO3)c1", + "COc1ccc(CC(=O)N2CC(=O)Nc3ccccc32)cc1OC", + "COc1ccc(NC(=O)Cc2noc3ccc(C)cc23)c(OC)c1", + "O=C(C1=C(O)C(=O)N(CCOCCO)C1c1ccccn1)c1cccs1", + "COC(=O)c1ccc(OC)c(CN2C=NS(=O)(=O)c3ccc(C)cc32)c1", + "COc1ccc(S(=O)(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1", + "O=C(Nc1ccc2c(c1)OCCO2)C1COCC(=O)N1Cc1cccs1", + "Cc1ccc(SCCCn2cnc3ccccc3c2=O)cc1", + "COc1cccc(CSc2nc3c(cc2C#N)CCCC3)c1", + "COc1ccc(-c2csc(Nc3cccc(C)c3C)n2)cc1", + "O=C(NC(=S)N1CCCC1)c1ccc(-c2ccccc2)cc1", + "Cc1ccc(CC(=O)Nc2ccc3sc(C)nc3c2)c(C)c1", + "Cc1ccccc1Cn1cc(SCC(N)=O)c2ccccc21", + "Cn1cc(SCC(=O)NCc2ccccc2)c2ccccc21", + "Cc1cc(C)cc(NC(=O)CSc2c[nH]c3ccccc23)c1", + "Cc1ccc(C(=O)CSc2nc(C)c(C)c(C)c2C#N)cc1", + "Cc1nc(-c2cccs2)c(CCC(=O)N(C)c2ccccc2)s1", + "Cc1ccsc1CCC(=O)NCc1ccnc(-c2ccsc2)c1", + "CCc1cccc(C)c1NC(=O)CSc1nc2ccccc2s1", + "CCc1ccccc1NC(=O)Cc1sc(C)nc1-c1cccs1", + "CCCc1cc(-c2nc(-c3ccc(C)cc3)cs2)ccn1", + "c1ccc(-c2nc(N3CCNCC3)nc3ccccc23)cc1", + "c1ccc(NCc2ccc(CNc3ccccn3)cc2)nc1", + "Cc1cc(N[C@H]2CCC(=O)N[C@@H]2c2ccccc2)ncc1C#N", + "Cn1cnc2c(C(=O)NC3(c4ccccc4)CCC3)ccnc21", + "Cc1ccc(C)c(C(=O)Nc2ccc(-n3ccnc3C)nc2)c1", + "CCn1c(NC(=O)C2Cc3ccccc3C2)nc2cccnc21", + "N#Cc1cnc2ccccc2c1N1CCN(C(=O)C2CC2)CC1", + "Cc1ccc(C2CN(c3ncnc4cnccc34)CCO2)cc1", + "Cc1cc(C)c(NC(=O)c2ccc(-n3cccn3)nc2)c(C)c1", + "Nc1ncc(Cc2ccc(OCc3ccccc3)cc2)c(N)n1", + "CCc1c(C(=O)N(C)c2ccccc2)cnn1-c1ccccn1", + "Cc1ccc(-n2nc(C(=O)N(C)c3ccccc3)nc2C)cc1", + "Cc1ccc(NC(=O)Nc2cc(C)nn2-c2ccccc2)cc1", + "Cc1nc2ccccc2n1C1CN(C(=O)Cc2cccnc2)C1", + "O=C(NCCc1c[nH]c2ccccc12)c1cc(C2CC2)ncn1", + "Nc1cc(=O)nc(N(Cc2ccccc2)Cc2ccccc2)[nH]1", + "COc1ccc(Cc2c(N)nc(-c3ccccc3)nc2N)cc1", + "Cc1ccc(Cc2n[nH]c(N(C)c3ccccc3)nc2=O)cc1", + "CC(=O)c1nnc(-c2ccc(C)cc2)n1Nc1ccc(C)cc1", + "O=C(Cn1c(-c2ccccn2)nc2ccccc21)N1CCCC1", + "O=C(Cc1c[nH]c2ccccc12)NC1CN(c2ccccn2)C1", + "N#Cc1cccc(C(=O)N2C3CCC2CC(n2cccn2)C3)c1", + "Cc1c(C(=O)NC(C)c2ccccc2)cnn1-c1ccccn1", + "O=c1nc(NCCc2ccccc2)[nH]nc1Cc1ccccc1", + "CCc1c(C(=O)NCc2ccccc2)cnn1-c1ccccn1", + "c1ccc(OCC2CCN(c3cnc4ccccc4n3)C2)nc1", + "Cc1ccccc1OCc1nnc(SCC(N)=O)n1-c1ccccc1", + "O=C(c1csc(-n2cccc2)n1)N1CCN(c2ccccc2O)CC1", + "O=C(Cc1cccs1)N1CCC(n2cnc3ncccc3c2=O)CC1", + "CCOc1ccc2nc(NC(=O)c3cc(C)nc(C4CC4)n3)sc2c1", + "O=C(Cc1ccsc1)N1CCCCC1c1nc(-c2ccncc2)no1", + "Cc1ccc(-c2ccc(=O)n(C(C)C(=O)Nc3ncc(C)s3)n2)cc1", + "Cc1cc(-c2nc3ncccc3o2)ccc1NC(=S)NC(=O)C(C)C", + "COc1ccc2c(c1)SCC(NNC1=Nc3ccc(OC)cc3SC1)=N2", + "CC(C)S(=O)(=O)c1ccccc1C(=O)Nc1cccc(-c2ncn[nH]2)c1", + "Cc1c(C(=O)NC(C)c2ccsc2)nnn1-c1ccc2c(c1)OCCO2", + "COc1ccccc1-c1cc(Nc2cccc(CS(N)(=O)=O)c2)ncn1", + "CCOC(=O)CNC(=O)CSc1ncccc1-c1nc2ccccc2[nH]1", + "O=c1ccc2cc(S(=O)(=O)N3CCN(c4ccccn4)CC3)ccc2[nH]1", + "Cc1nc(N(C)C(=O)Cc2ccc(-c3ccccn3)cc2)sc1S(N)(=O)=O", + "CCCN(CC)C(=O)c1cnc2c(ccc3c(=O)c([N+](=O)[O-])c[nH]c32)c1", + "C[C@@H](O)c1nnc(C2CC(NC(=O)c3cc(-c4ccccc4)no3)C2)o1", + "Cc1cc(C)c(C(=O)NCCn2c(=O)c(=O)[nH]c3ccccc32)c(=O)[nH]1", + "COc1cc(OC)cc(C(=O)N2CCc3nc4cc[nH]n4c(=O)c3C2)c1", + "Cc1ccc(NC(=O)CSc2nnc(-c3ccccc3)n2C)cc1", + "O=C(Nc1nc2c(s1)CCCC2)c1cccn1Cc1ccncc1", + "c1cnc2c(c1)CN(c1ncnc3sc4c(c13)CCCC4)CCO2", + "Cc1ccccc1C(=O)NNc1ncnc2sc3c(c12)CCCC3", + "Cc1nc(SCC(=O)Nc2ccccn2)n(-c2ccccc2)c1C", + "Cc1ccc(NC(=O)CSc2ncn(-c3ccccc3)n2)c(C)c1", + "Cc1cnn(CC2CN(C(=O)c3csc(-c4ccccc4)n3)C2)c1", + "CCc1ccccc1NC(=O)Cc1csc(Nc2ccccn2)n1", + "CCn1nc(C(=O)Nc2nc3c(s2)CCc2ccccc2-3)cc1C", + "CCNC(=S)Nn1c(-c2ccc(C)cc2)nc2ccccc2c1=O", + "CN1CCN(C(=O)c2cccnc2-c2nc3ccccc3s2)CC1", + "CCc1cccc(NC(=O)CSc2ncnn2-c2ccccc2)c1", + "Cc1cccc(-c2nc3ccccc3c(=O)n2NC(=S)N(C)C)c1", + "c1ccc(N2CC3CCN(c4nc5ccccc5s4)C3C2)nc1", + "c1ccc(-c2csc(N3CCN(c4ccccn4)CC3)n2)cc1", + "c1cncc(-c2nc3c(c(N4CCc5cn[nH]c5C4)n2)CCC3)c1", + "c1cn(Cc2cc(Cn3ccnc3)cc(Cn3ccnc3)c2)cn1", + "Cc1nc2ccccc2n1C1CN(c2nc3cccnc3n2C)C1", + "O=C(c1ccccc1-n1cnnn1)N1CCN(c2ccccc2)CC1", + "c1cncc(-c2nc3c(c(NCc4nc(C5CC5)no4)n2)CCC3)c1", + "Cc1ncc(C(=O)Nc2ccc(Cn3cncn3)cc2)c(C2CC2)n1", + "Cc1nnc2c(N3CCCC(c4nc5ccccc5o4)C3)nccn12", + "Cc1cc2c(N3CCN(c4nc5ccccc5o4)CC3)nccn2n1", + "Cn1c(N2CCN(c3nc4ccccc4o3)CC2)nc2cccnc21", + "Cc1nc2c3ccccc3[nH]n2c(=O)c1CCC(=O)Nc1cnn(C)c1", + "Cc1cc(NC(=O)CSc2nnc3c4ccccc4n(C(C)C)c3n2)no1", + "c1cc(-c2noc(CN3CCN(Cc4nc(-c5ccsc5)no4)CC3)n2)cs1", + "CCn1c(C2CCN(S(=O)(=O)c3cccc4nsnc34)C2)nc2cccnc21", + "Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](O)c3ccccc3)[C@H]2SC1", + "O=C(O)C1=C(CSc2nnnn2CS(=O)(=O)O)CS[C@@H]2[C@H](NC(=O)[C@H](O)c3ccccc3)C(=O)N12", + "Cc1sc(-n2cnnn2)c(C(=O)NCCc2c[nH]c3ccccc23)c1C", + "CCN(CC)c1ncc(C#N)c(NC(=O)CSc2nc3ccccc3s2)n1", + "Cn1ncc2c(N3CCN(C(=O)c4ccc5nc[nH]c5c4)CC3)ncnc21", + "CCOC(=O)C(C)(C)Oc1cccc2c3ccccc3[s+]([O-])c12", + "CCOC(=O)C(C)(C)Oc1cccc2c1S(=O)(=O)c1ccccc1-2", + "COC(=O)c1cc(O)cc(OC)c1C(=O)c1c(O)cc(C)cc1OC", + "COc1cc(O)c(C(CO)C(O)CO)c2oc3cccc(O)c3c(=O)c12", + "COc1ccc(Cl)cc1C(=O)N1C2CCC1CC(n1cc(Br)cn1)C2", + "O=C(CCc1ccccc1Br)N1CCC(Oc2ncc(F)cn2)CC1", + "CCc1nc(N2CC3CN(C(=O)c4cncc(Br)c4)CC3C2)[nH]c(=O)c1F", + "CC1=C(C(=O)OC(C)C)C(c2cccc(Br)c2)N2C(=O)C(C)SC2=N1", + "COc1ccc(N2CC(CNS(=O)(=O)c3ccc(Br)cc3)CC2=O)cc1", + "CCOc1nn(-c2ncc(CC)cn2)c(C)c1Oc1ccccc1Br", + "Cc1nnc(-c2cc(C)n(CC(=O)Nc3ccc(Br)cc3C)c2C)o1", + "O=C(CSc1ncnc2c1[nH]c1ccc(Br)cc12)NC1CCCCC1", + "CC(C)(C)C(=O)C(=Nc1ccc(Cl)cc1)NNc1ccc(Cl)cc1", + "CN(CC1(O)CCCC1)C(=O)c1ccc(Oc2cccc(Cl)c2Cl)nn1", + "CCc1nnc([C@H]2C[C@@H](O)CN2C(=O)C2CC2c2ccc(Cl)cc2Cl)o1", + "CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc(Cl)c1Cl", + "CCOC(=O)c1cn(CC2CCOCC2)c2cc(Cl)cc(Cl)c2c1=O", + "Cn1cc(C(=O)N2CCN(C(=O)Cc3ccc(Cl)cc3)CC2)c(C(F)F)n1", + "COc1ccc(F)cc1-c1cc(NC(=O)[C@@H]2CCCNC2)ncc1Cl", + "O=C(c1c(F)cccc1Cl)N1CCC(CSCc2ccco2)CC1", + "O=C(CCc1ccc(F)c(Cl)c1)N1CCC(c2cccs2)S(=O)(=O)CC1", + "O=C(c1ccncc1)N1CCCCC(c2ccc(Cl)cc2)C1", + "O=C(Cc1ccccc1)N1CCCC(Oc2ccncc2Cl)C1", + "CCC(=O)Nc1ccc(NC(=O)CCc2ccccc2Cl)cc1", + "Cc1ccccc1C(=O)N1CCCC(Oc2ccncc2Cl)C1", + "O=C(Cc1ccc(Cl)cc1)N1CCC(Oc2ccncc2)CC1", + "CCOCCn1c(COc2ccc(Cl)cc2)nc2ccccc21", + "CC1(C)CC2(CC(c3cccs3)c3cc(Cl)c(O)cc3O2)NC(=S)N1", + "CC1CCN(C(=O)c2cc(Cl)ccc2NC(=O)c2ccco2)CC1", + "O=C(NCc1ccc(Cl)cc1)c1ccc(OCC2CCCO2)nc1", + "O=C(Nc1ccc(Cl)cc1)Nc1cccc(OCC2CCCO2)c1", + "O=C(NCCc1ccc(Cl)cc1)c1ccnc(OC2CCOC2)c1", + "Cc1ccc(Cl)cc1NC(=O)c1ccc(OC2CCOCC2)nc1", + "O=C(NCC1CCN(C(=O)c2ccoc2)CC1)c1ccccc1Cl", + "O=C1CN(CCc2cccs2)C2CS(=O)(=O)CC2N1c1ccc(Cl)cc1", + "CCC(NC(=O)c1cc(C2CC2)on1)(C(=O)OC)c1ccc(Cl)cc1", + "Clc1ccc(N2CCN(Cc3c[nH]c4ncccc34)CC2)cc1", + "CN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1", + "CC(C)c1nc2ccccc2n1C1CN(c2ccncc2Cl)C1", + "O=C(NCCc1c[nH]c2ccc(Cl)cc12)C1CCc2[nH]ncc2C1", + "C[N+]1([O-])CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1", + "Cn1cc(CC(=O)N2CC(Cn3cc(Cl)cn3)C2)c2ccccc21", + "O=C(Nc1ccccc1Cl)N1CCC2CN(c3ccccn3)CC21", + "Cc1cc(OCC2CCN(c3ncc(C#N)cc3Cl)CC2)ccn1", + "CCn1c(CCNC(=O)Cc2ccc(Cl)cc2)nc2cccnc21", + "Cc1ccc(N2CC3CN(C(=O)c4ccccc4Cl)CC3C2)nn1", + "Cc1ccc(-c2c(C(=O)CCl)n(CCCO)c3ncnc(N)c23)cc1", + "Cc1cc(Cl)cc2sc(N(Cc3ccccn3)C(=O)CN(C)S(C)(=O)=O)nc12", + "COc1ccc(Cl)cc1NS(=O)(=O)c1cc(-c2[nH]ncc2C(=O)N(C)C)oc1C", + "CNc1nc(NCc2ccc(NS(C)(=O)=O)cc2Cl)cc(-c2ccccn2)n1", + "O=S(=O)(c1cccc(Cl)c1)N1CCN(c2cnn3c(C4CC4)nnc3c2)CC1", + "COc1ccc(Cl)cc1S(=O)(=O)N1CC2CN(c3ccc4nncn4n3)CC2C1", + "Cc1cc(C)nc(SCc2nnc(SCC(=O)Nc3cccc(Cl)c3)n2C)n1", + "Cn1cc(C(=O)N2CC3(CC(c4ccccc4)C3)C2)c(C(F)F)n1", + "O=C(Nc1cccc(Cn2cccnc2=O)c1)C1CCCC(F)(F)C1", + "Cc1ccc(OCC2CCN(C(=O)c3ccc(F)cc3F)CC2)nn1", + "Cc1cccc(OC2CCN(C(=O)Nc3c(F)cccc3F)CC2)n1", + "Cc1cn(-c2c(F)cccc2F)nc1C(=O)N1CCOCC12CCOC2", + "Cc1cn[nH]c1CNC1CCc2nc(-c3ccc(F)cc3F)cn2C1", + "CCOc1cccc2sc(N3CCN(c4nc(C(F)F)cc(=O)[nH]4)CC3)nc12", + "C[C@H]1C[C@H]2CSC(N)=N[C@@]2(c2nc(NC(=O)c3ccc(OC(F)F)cn3)cs2)CO1", + "COc1cc(OC)c(F)c(COc2cnc(Nc3cnn(CCO)c3)nc2)c1F", + "COc1cc2c(cc1OC)CN(Cc1cc(F)cc(F)c1)CC2", + "COCC(Cc1ccccc1)NC(=O)Cc1cccc(C(F)(F)F)n1", + "O=C(NCC(O)(c1ccccc1)C(F)(F)F)c1coc(C2CCOCC2)n1", + "O=S(=O)(NC1CCNCC1)c1cc(S(=O)(=O)c2ccccc2)ccc1C(F)(F)F", + "CN(C)CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21", + "CNC(=O)C1(NC(=O)c2cccc(-n3nccc3C(F)(F)F)c2)CCCC1", + "CC(=O)NCC1CCN(C(=O)c2ccc(-c3noc(C(F)(F)F)n3)cc2)CC1", + "COCc1nnc([C@]23CC[C@H]2CCN3C(=O)Cc2cc(C(F)(F)F)ccn2)o1", + "COc1cccc(C(=O)N2CCN(c3ccc(C(F)(F)F)nn3)CC2)c1OC", + "CN(C)S(=O)(=O)c1c[nH]c(C(=O)N2CCNC(=O)C2c2ccc(C(F)(F)F)cc2)c1", + "CC[C@@](C)(Nc1ccnc(-c2c[nH]c3ncccc23)n1)C(=O)NCC(F)(F)F", + "C/C(=N\\N1CCN(C)CC1)c1c(C(F)(F)F)[nH]n(-c2nc3ccccc3s2)c1=O", + "N[C@@H](CC(=O)N1CCc2c(nc(C(F)(F)F)nc2C(F)(F)F)C1)CN1CC(F)(F)CCC1=O", + "O=C(c1ccc(Oc2ccc(F)cc2)cc1)N1CCCNCC1", + "O=C(c1ccc[nH]c1=O)N1CCC(Cc2ccc(F)cc2)CC1", + "CC(Cc1ccccc1F)NC(=O)c1cc2c(cn1)OCCC2", + "Cc1ccc(CNC(=O)[C@H]2CCO[C@@H]2c2ccncc2)cc1F", + "NC(=O)[C@@H]1CC[C@H](c2ccc(OCc3ccccc3F)cc2)N1", + "O=C(COc1ccnc2c1CCCC2)NCc1ccccc1F", + "O=C(COc1ccccc1)N1CCN(c2ccccc2F)CC1", + "O=C(NCc1ccc(F)cc1)c1ccnc(OC2CCCC2)c1", + "Cc1cc(C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)ccc1F", + "Cc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1N1CCCCC1=O", + "CC(O)(CNC(=O)NCc1ccc(F)cc1)c1ccc2c(c1)OCO2", + "COc1ccc(F)cc1S(=O)(=O)N1C[C@H]2C[C@@H]1CC2NC(=O)c1cccs1", + "O=S(=O)(c1ccc2c(c1)OCCO2)N1CCC(COc2ccc(F)cn2)C1", + "Cc1cc(F)ccc1[C@H](C)n1cc(CC(O)c2ccccn2)nn1", + "CC(C)(C)c1cn2nc(C(=O)NCc3ccccc3F)ccc2n1", + "COc1ccc(C(C)NC(=O)Cn2nc(C)c3cccnc32)cc1F", + "Cc1ccc(-c2c(C(=O)CF)n(CCCO)c3ncnc(N)c23)cc1", + "Cc1cc(C)c(C(=O)N2CCN(c3ncc(F)cn3)C(=O)C2)c(C)c1", + "CCc1nn(C)cc1NC(=O)Cn1c(-c2ccc(F)cc2)c(C)sc1=O", + "Cc1cc(F)ccc1S(=O)(=O)NCCn1nc(-c2cccnc2)cc1C", + "O=C(CC=Cc1ccccc1F)N[C@H]1CCN(c2cc(=O)[nH]c(=O)[nH]2)C1", + "Cc1oncc1CN1CCCC(c2nnc(-c3ccccc3F)s2)C1", + "CCc1ncnc(N2CC3CN(c4ccc(C#N)nc4)CC3C2)c1F", + "CCc1ncnc(N2CCC3CN(c4ccc(C#N)cn4)CC32)c1F", + "CCc1cc(NC2CCCN(c3ccccc3F)C2=O)n2ncnc2n1", + "O=C(CSc1ncnc2c1nnn2Cc1ccccc1F)NCC1CCCO1", + "CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)[C@H](O)[C@@H]1O", + "O=C1NCc2nccc(N3CCC(c4ccccc4)CC3)c21", + "O=C(Nc1[nH]ncc1-c1ccccc1)[C@H]1C[C@H]2C=C[C@@H]1CC2", + "Cc1cccc(CN(C)C(=O)c2cnn3ccc(C)cc23)c1", + "Cc1nccn1CC1CCc2c(c3ccccc3n2C)C1=O", + "Cn1c(=O)n(CC(=O)N2CCCC2c2ccsc2)c2ccccc21", + "COc1ccc(CNC(=O)c2sc3nc(C)cc(C)c3c2N)cc1", + "CC1CCN(C(=O)CSc2ncnc3c2oc2ccccc23)CC1", + "Cc1cnn(CC2CN(S(=O)(=O)c3cccc4ccccc34)C2)c1", + "Cc1ccc(C)c(S(=O)(=O)N2CC(c3nc4ccccc4[nH]3)C2)c1", + "CCCCc1ccc(NC(=O)c2cnc3scc(C)n3c2=O)cc1", + "CCOc1ccc2ccccc2c1C1NC(=S)NC(C)=C1C(N)=O", + "Cc1noc(C)c1CCC(=O)NCc1cccnc1-c1cccs1", + "CCCc1cc(-c2nc(-c3ccc(NS(C)(=O)=O)cc3)cs2)ccn1", + "O=C(c1nc2ccccc2s1)N1CCN(CC(O)c2cccs2)CC1", + "Cc1ccnc(C(NC(=O)c2ccc(CC(=O)O)cc2)C2CC2)n1", + "COC(C)(c1ccccc1)c1nc(-c2ccc(C)n(C)c2=O)no1", + "CCc1nocc1CN(C)C(=O)c1ccc2c(C)cc(=O)[nH]c2c1", + "COc1ccc(C2CCN(C(=O)c3ccc(C(N)=O)cn3)C2)cc1", + "O=C(O)c1cccc(N2CCCC(C(=O)Nc3ccccc3)C2)n1", + "CN(C)C(=O)c1cccc(NC(=O)NC2COc3ccccc32)c1", + "Cc1nc(C2CC2)oc1C(=O)N1Cc2ccccc2C[C@H]1C(N)=O", + "COc1cccc(Cn2cccc(NC(=O)C3CC=CC3)c2=O)n1", + "CC1CN(C(=O)c2cccc(Oc3ccccn3)c2)CC(=O)N1C", + "CNC(=O)c1cc(C(=O)NC2CC2)cn(Cc2ccccc2)c1=O", + "CCOc1ccc(NC(=O)CC2Nc3ccccc3NC2=O)cc1", + "CN(C(=O)C1COc2ccccc2O1)C1CN(c2ccccn2)C1", + "O=C(NCc1ccccn1)C1COCC(=O)N1Cc1ccccc1", + "N#CCOc1coc(CN2CCN(c3ccccc3)CC2)cc1=O", + "O=C(C1OCCc2ccccc21)N1CCC(Oc2cnccn2)C1", + "COC(=O)N1CCc2ccccc2C1C(=O)NCc1ccncc1", + "COc1ccc2nccc(C(=O)Nc3cc(C(C)(C)C)no3)c2c1", + "COCCOc1cc(C(=O)NCc2c[nH]c3ccccc23)ccn1", + "O=C(c1ccc2c(c1)OCO2)N1C2CCC1CC(n1ccnc1)C2", + "Cc1ccc(C(=O)O)cc1NCc1ccc2c(c1)n(C)c(=O)n2C", + "COc1ccc(NC(=O)Nc2ccc3c(c2)CCN3C(C)=O)cc1", + "COc1ccc(N2CC(C(=O)Nc3cc(C)ccn3)CC2=O)cc1", + "Cc1ccccc1OCC(=O)NCCn1cc(-c2ccco2)cn1", + "O=C(Cn1c(C2CCCO2)nc2ccccc21)NCc1ccco1", + "COC(=O)CCn1ccn2nc(-c3ccc(C)c(C)c3)cc2c1=O", + "Cn1nccc1-c1ccc(CNC(=O)COCc2ccccc2)o1", + "O=C(Nc1onc2c1CCCC2)C1CC(=O)N(c2ccccc2)C1", + "Cc1cccc(NC(=O)C2COCC(=O)N2Cc2ccccc2)n1", + "CC(=O)c1ccc(NC(=O)Cn2nc3c(cc2=O)CCCC3)cc1", + "Cc1cc(NC(=O)CC(C)C)cc(-c2nc3ncccc3o2)c1O", + "CC(Oc1ccccc1)C(=O)NCCn1cc(-c2ccoc2)cn1", + "COc1ccc(/C(C)=N/n2c(C)cc(C)c(C#N)c2=O)c(OC)c1", + "COc1cccc2cc(C(=O)N3CC(Cn4ccnc4C)C3)oc12", + "O=C(CSc1nc2ccsc2c(=O)n1Cc1ccco1)NC1CCCC1", + "CCOC(=O)c1ncn2c1[C@@H]1CCCN1C(=O)c1cc(OC)ccc1-2", + "CC[C@H]1NC(=O)N(c2ccc(Oc3ccc(C)c(OC)c3)nc2)C1=O", + "Cc1cc(=O)c(OCC(=O)Nc2ccc3nc(C(C)C)[nH]c3c2)co1", + "COc1cc(/C=N/n2c(C)cc(C)c(C#N)c2=O)cc(OC)c1OC", + "COc1cc(C(=O)Nc2nc3ccccc3n2C)cc(OC)c1OC", + "CC1CCc2nn(CC(=O)Nc3ccc4c(c3)OCO4)c(=O)cc2C1", + "COC(=O)c1ccc(C(=O)N2CCCC(Oc3ncccn3)C2)cc1", + "CN1C(=O)CN(C2CCN(C(=O)c3cc4ccccc4o3)CC2)C1=O", + "Cc1ccc(C(=O)NCCNC(=O)c2ccc3c(c2)OCCO3)cn1", + "O=C(Cc1ccc2c(c1)OCO2)NCCn1nc2c(cc1=O)CCC2", + "O=C(C1COc2ccccc2O1)N1CCCC(Oc2cnccn2)C1", + "COc1ccc2sc(N(CC3CCCO3)C(=O)c3cc(C)on3)nc2c1", + "COc1ccc(OCc2noc(CNC(=O)c3cc(C)oc3C)n2)cc1", + "C/C=C/C1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc(O)cc3)[C@H]2SC1", + "O=c1[nH]c(NC2CCCCC2)nc2scc(-c3ccccc3)c12", + "CNc1nc(-c2ccccc2)c(-c2ncc(C)c(OC)c2C)s1", + "CCn1c(SCC(=O)Nc2ccc(C)cc2)nc2ccccc21", + "O=C(Cc1cccs1)NCCCn1ccnc1-c1ccccc1", + "O=C(c1ccc(NC(=S)Nc2ccccc2)cc1)N1CCCC1", + "CC1CCCN(C(=O)c2nc3ccccn3c2-c2ccsc2)C1", + "Cn1nc(-c2cccs2)cc1CNC(=O)CCc1ccccc1", + "CC(C)c1nc(-n2cccc2)sc1C(=O)NCc1ccccc1", + "O=C(Nc1ccc(-c2cn3ccsc3n2)cc1)C1CCCCC1", + "COc1cccc2sc(N3CCN(c4ccccc4)CC3)nc12", + "Cc1ccccc1OCCSc1nnc(C)n1-c1ccccc1", + "Cc1nc2ccccn2c1C(=O)N1CCC(c2cccs2)CC1", + "Cc1c(C(=O)NC2CCCC2)sc2nc(-c3ccccc3)cn12", + "O=C(CCc1ccccc1)NCCn1ccc(-c2ccsc2)n1", + "Cc1cccc(-n2c(C)nnc2SCCOc2ccccc2)c1", + "O=C(NCc1cnn2ccccc12)C1(c2cccs2)CCCC1", + "Cn1c(NCc2ccccc2)nc2sc3c(c2c1=O)CCCC3", + "CC(C)(C)C(=O)N(Cc1ccccn1)c1nc2ccccc2s1", + "COc1ccc(NC(=S)NCCc2c[nH]c3ccccc23)cc1", + "Cn1cc(-c2ccc(CCNC(=O)Cc3ccsc3)cc2)cn1", + "Cc1ccc2nc(SCC(=O)Nc3ccc(C)c(C)c3)[nH]c2c1", + "Cc1ccc(NCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc1", + "O=C(NCc1cccs1)N(CCc1cccs1)Cc1cccnc1", + "c1cc(NCc2ccc(C3CCC3)nc2)cc(-c2ncn[nH]2)c1", + "Cc1nnc2c(N3CC4(CC(c5ccccc5)C4)C3)nccn12", + "Cc1cnn(-c2cc(NC3CCCc4ccccc43)ncn2)c1", + "c1ccc(-c2cn(-c3cccc(N4CCCCC4)n3)nn2)cc1", + "CC(C)c1ccc(C2N=C(N)Nc3nc4ccccc4n32)cc1", + "c1ccc2c(c1)CCCC2Nc1ncnc2c1ncn2C1CC1", + "CCN(/C=N/c1cc(C)c(C#N)c2nc3ccccc3n12)CC", + "Cc1cc(C)n(-c2nccnc2N2CCc3ccccc3C2)n1", + "c1ccc2c(c1)ncn2C1CN(c2cc(C3CCC3)ncn2)C1", + "Cc1cc(N2CC(n3cnc4ccccc43)C2)nc(C2CC2)n1", + "O=C(c1ccccc1)N1CCCN(c2ncnc3[nH]ccc23)CC1", + "c1ccc(-c2cc(N3CCC4(CCO4)CC3)n3ncnc3n2)cc1", + "Cc1ccc(Oc2ccc(Nc3cc(C(C)C)ncn3)cc2)nn1", + "O=C(NCc1ccc(-n2cnc3ccccc32)nc1)NC1CCC1", + "CC(C)n1ncnc1CNC(=O)c1cncc(-c2ccccc2)c1", + "O=C(Nc1nc2ccccc2n1C1CCCCC1)c1ccncn1", + "COC1(c2ccnn2C)CN(c2ccnc(-c3ccccc3)n2)C1", + "CCc1cccnc1C(=O)Nc1cccc(-c2nnc(C)n2C)c1", + "Cc1cccc(NC(=O)NC(Cn2nccn2)c2ccccc2)c1", + "Cn1c(N2CCN(Cc3ccccc3)C(=O)C2)nc2cccnc21", + "CCN1CCC(Oc2c(C#N)ncc3[nH]c4ncccc4c23)CC1", + "Cc1ccc(C)c(C(=O)Nc2cnc(-n3nc(C)cc3C)nc2)c1", + "c1ccc(Oc2cccc(CN3CC(Cn4cncn4)C3)c2)nc1", + "Cc1nn(-c2ccccn2)c(C)c1CCNC(=O)c1ccncc1", + "O=C(NCCn1nccn1)NC(c1ccccc1)c1ccccc1", + "N#Cc1ccncc1N1CCC(COc2ccc(C3CC3)nn2)C1", + "CC(C)c1cc(C(=O)NC2CC2)nc2cc(-c3ccccn3)nn12", + "O=C(NCCNc1ncccn1)C(c1ccccc1)n1cccc1", + "Cc1ccccc1NC(=O)NCc1cc(-c2ccncc2)nn1C", + "CN(c1nc2ccccc2o1)C1CN(c2cc3c(nn2)CCC3)C1", + "Cn1cc(CC(=O)N2CC(Nc3ncccn3)C2)c2ccccc21", + "O=C(Cn1cccc1)N1CCC(n2cc(-c3ccccc3)nn2)C1", + "Cn1nc(C(=O)N2CCC(Nc3cccnc3)C2)c2ccccc21", + "N#Cc1ccc(C(=O)NCC2CCN(c3ncccn3)CC2)cc1", + "Cc1nc(C2CCN(C(=O)c3ccc4ncccc4c3)CC2)n[nH]1", + "CCCCn1nnc(NC(=O)c2ccc(-c3ccccc3)cc2)n1", + "Cc1ccc(-n2nnnc2CNC(=O)Cc2ccccc2)cc1C", + "Cc1ccc(NC(=O)c2nnn(Cc3ccccc3)c2N)cc1C", + "CC/C(Cc1ccccc1)=N\\NC(=O)Cn1nc2ccccc2n1", + "CC/C(=N/NC(=O)CCn1nnc2ccccc21)c1ccccc1", + "Cc1ccc(-n2nnc(C(=O)NCc3cccnc3)c2C)c(C)c1", + "COc1cc(N2CCC(c3ccc4cccnc4n3)CC2)ncn1", + "O=C(c1ccc(-n2cccc2)cc1)N1CCCC1Cn1nccn1", + "CC(C)c1nnc2n1CCN(C(=O)c1ccc3ccccc3n1)C2", + "CC(Cc1nc(-c2ccccc2)no1)NC(=O)c1n[nH]c2c1CCC2", + "O=C(NCCc1ccc(O)cc1)Nc1ccn(Cc2ccccn2)n1", + "Cc1ncc(C(=O)Oc2ccc(-c3ncn(C)n3)cc2)c(C(C)C)n1", + "CCc1cc(N2CCC(n3cc(C(=O)O)nn3)C2)c2ccccc2n1", + "CNC(=O)NCCC(=O)Nc1ccc(-n2ncc3ccccc32)cc1", + "Cn1ccnc1C1CCN(C(=O)Cc2n[nH]c(=O)c3ccccc23)C1", + "NC1(C(=O)Nc2ccc3nc(-c4ccccn4)[nH]c3c2)CCOCC1", + "O=C(Cn1cccc1)N1CC(n2cc(COc3ccccc3)nn2)C1", + "CC(C)(C)c1ccc(Oc2nnnn2-c2ccc(C(N)=O)cc2)cc1", + "O=C(N[C@H](CO)Cc1ccccc1)C(c1ccccc1)n1cnnn1", + "CC(Oc1ccccc1)C(=O)NCCn1ccnc1-c1cnccn1", + "Cc1ccc(C(=O)NCCc2ccc(O)cc2)c(-n2cnnn2)c1C", + "CCOc1nccnc1N1CCC(NC(=O)c2ccc(C#N)cc2)C1", + "Cc1cc(C)n(-c2cc(NC(=O)COc3ccccc3C)ncn2)n1", + "CN(C)c1ccc(OC2CCN(C(=O)c3cccc(C#N)c3)C2)nn1", + "Cc1cccc(NC(=O)Cn2nc(-c3ccccn3)n(C)c2=O)c1C", + "Cc1cn2nncc2c(=O)n1CC1CC(=O)N(Cc2ccccc2)C1", + "O=C(c1nnn(Cc2ccccc2)c1-n1cccc1)N1CCOCC1", + "Cc1cc(C(=O)N2CC(C)C(c3nc(-c4ccccc4)no3)C2)n[nH]1", + "Cc1oncc1C(=O)NCCn1nc(-c2ccccn2)cc1C1CC1", + "CCN(C(=O)c1nnn(-c2ccc(OC)cc2)n1)c1ccccc1C", + "Cc1ccc(C(=O)N2CC(Oc3cc(C)nc4ncnn34)C2)c(C)c1", + "CCCn1nnc(NC(=O)c2cccc(OCc3ccccc3)c2)n1", + "Cc1ccc(S(N)(=O)=O)cc1C(=O)N1CCN(c2ncnc3sccc23)CC1", + "CN[C@H]1CN(c2ccc3c(=O)c(C(=O)O)cn(-c4nccs4)c3n2)C[C@@H]1OC", + "Cc1sc(-c2nnc(C(=O)N3CCCC3)o2)cc1S(=O)(=O)NCc1cccnc1", + "CCc1cc2c(N3CCN(C(=O)c4ccccn4)CC3)ncnc2s1", + "c1ccc2oc(-c3nnc4sc(CN5CCCCCC5)nn34)cc2c1", + "Cc1ccc(C(=O)N2CCC(c3nc(-c4ccncc4)n[nH]3)CC2)s1", + "Cn1cnc2ncnc(N3CCN(Cc4ccc(C#N)cc4)CC3)c21", + "COC(C(=O)Nc1[nH]nc2c1c(-c1ccccc1)nn2C)c1cnn(C)c1", + "COc1cccc(OCCCN)c1-c1cc(Nc2cnc(C#N)cn2)n[nH]1", + "CCn1cnc2c(N3CCN(C4=NS(=O)(=O)c5ccccc54)CC3)ncnc21", + "CNC(=O)NC(=O)CSc1nnc(CSc2ccc(C)nn2)n1-c1ccccc1", + "COc1ccc(NC(=O)NCc2cccc(C(N)=O)c2)cc1-n1nnnc1C", + "O=C(CC1OCCc2ccccc21)NCc1ccccc1", + "CC(C)[C@@H]1NC(=O)OC1(c1ccccc1)c1ccccc1", + "O=C(O)[C@@H]1CN(Cc2ccccc2)C[C@H]1c1ccccc1", + "O=C(O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCNC1", + "COc1c(O)cc2c3c1-c1ccccc1C[C@H]3N(C)CC2", + "COc1cc2c3c(c1O)-c1ccccc1C[C@@H]3N(C)CC2", + "CN(C)CCOc1ccc2c(c1)Sc1ccccc1CC2=O", + "Cc1sc2nc(-c3ccc(C(C)(C)C)cc3)oc(=O)c2c1C", + "CC(=O)c1cccc(NC(=O)c2csc3c2CCC(C)C3)c1", + "COc1cccc(CC(=O)N[C@@H]2c3ccccc3C[C@@H]2O)c1", + "COc1ccc(C(O)CNC(=O)/C=C/c2ccccc2)cc1", + "CN1C(=O)[C@@H](O)[C@H](c2ccccc2)[C@@H]1[C@@H](O)c1ccccc1", + "COc1ccc(C2SCC(=O)N2Cc2cccc(OC)c2)cc1", + "CCC1(C)Oc2ccc(NC(=O)c3ccccc3SC)cc2O1", + "O=C(NCc1ccc2c(c1)OCO2)C1(c2cccs2)CCCC1", + "Cc1ccc(SC(C)C(=O)Nc2ccc3c(c2)OCCO3)cc1", + "O=C(CCc1ccccc1)Nc1sc2c(c1C(=O)O)CCCC2", + "Cc1ccc(S(=O)(=O)CC(=O)N2c3ccccc3CC2C)cc1", + "O=C(NCCC(CCO)c1cccs1)c1cc2ccccc2o1", + "COC(=O)c1cc(-c2ccccc2)sc1NC(=O)C1CCCC1", + "O=C(NCC1(c2ccsc2)CCCC1)c1ccc2c(c1)OCO2", + "COC(=O)c1ccc(C(=O)N(CCc2cccs2)C2CC2)cc1", + "CCOC(=O)C1Cc2ccccc2CN1C(=O)c1ccc(SC)s1", + "O=C(O)c1cccc(OCCN2CCOc3ccccc3C2)c1", + "O=C(O)C(Cc1ccccc1)CN(O)C(=O)Cc1ccccc1", + "COc1ccccc1CC(C(=O)O)N(C)C(=O)c1ccccc1", + "COc1cc(/C=C/C(=O)NCCc2ccc(O)cc2)ccc1O", + "COc1ccccc1OCCCn1c(=O)oc2ccc(C)cc21", + "O=C(c1cc(=O)c2ccccc2o1)N1CCOC12CCCCC2", + "CCCOc1cccc(C(=O)Nc2ccc3c(c2)OCCO3)c1", + "O=C(NCCc1ccc2c(c1)OCO2)c1ccccc1CCO", + "CCOC(=O)c1cccc(NC(=O)CCOc2ccccc2)c1", + "COc1cc(CO)ccc1OCC(=O)N1CCc2ccccc21", + "O=C(O)CCC(=O)Nc1cccc(OCCc2ccccc2)c1", + "COc1cc2c(cc1O)-c1c(OC)c(O)cc3c1[C@H](C2)NCC3", + "COc1ccc(CCNC(=O)/C=C/c2ccc(O)c(O)c2)cc1", + "COc1cc2c(cc1O)C[C@@H]1NCCc3cc(O)c(OC)c-2c31", + "COc1cc2c(cc1O)C[C@@H]1NCCc3cc(OC)c(O)c-2c31", + "COc1cc(/C=C/C(=O)NCC(O)c2ccc(O)cc2)ccc1O", + "O=C(O)CCC(=O)Nc1ccc(OCCOc2ccccc2)cc1", + "COc1cccc2cc(C(=O)NCC(C)(O)Cc3ccco3)oc12", + "COc1ccccc1C(CNC(=O)c1ccc2c(c1)OCO2)OC", + "COc1ccc(NC(=O)COC(=O)c2ccc(C)cc2)cc1OC", + "COc1ccccc1CC(=O)N1CC(Oc2cc(C)oc(=O)c2)C1", + "CC(Oc1ccc2c(c1)OCO2)C(=O)NCCOc1ccccc1", + "COc1cc2c(C)c(CC(=O)N3CCOCC3)c(=O)oc2c(C=O)c1O", + "CNCC[C@H](Oc1cccc2ccccc12)c1cccs1", + "O=C(C1CCCc2ccccc21)N1CC(Cn2cc(Br)cn2)C1", + "C/C(CC(=O)NCc1ccco1)=N\\NC(=O)COc1ccc(C)cc1Br", + "COc1cnc(OC2CCN(C(=O)c3cc(OC)ccc3Br)CC2)nc1", + "Cc1ccc(C)c(C(C)NC(=O)Cc2ccc(Br)cc2)c1", + "COc1ccc(C2CCCCN(C(=O)c3cc(Br)cs3)C2)cc1", + "CC(C)(C)OC(=O)N1C2CCC1CN(c1nc(Cl)nc3c(F)c(Cl)ncc13)C2", + "CN1CCN(C(c2cccc(Cl)c2)c2ccccc2Cl)CC1", + "CSCCC(C(=O)N1CCCCC1)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O", + "O=S(=O)(NC1CCCCC1NS(=O)(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1", + "O=C(C1CCC(F)(F)CC1)N1CCCC1c1nc2ccc(Cl)cc2[nH]1", + "Cn1cc(N2CCC(NC(=O)c3cc(F)cc(Cl)c3)CC2)c(=O)n(C)c1=O", + "CCn1nnc2c(N3CCN(CC(=O)Nc4ccc(F)c(Cl)c4)CC3)ncnc21", + "Clc1cccnc1N1CC2CN(Cc3ccccc3)CC2C1", + "CCOc1ccc(C2=CCN(c3cnn(C)c(=O)c3Cl)CC2)cc1", + "CC(Cc1cccc(Cl)c1)C(=O)N1CCc2nn(C)c(=O)cc2C1", + "O=C(Cc1cc(Cl)cc2c1OCC2)N1CCCC(c2ccn[nH]2)C1", + "O=C(CCc1cccc(Cl)c1)NC1(c2ncccn2)CCOCC1", + "Cn1nc(C(=O)N2CCC(Oc3ccccc3Cl)C2)cc1C1CC1", + "O=C(NCc1ccccc1)N1CCC(Oc2ncccc2Cl)CC1", + "O=C(c1ccccc1Cl)N1CCCC(Cc2nc(C3CC3)no2)C1", + "Cc1ccc(OC2CCN(C(=O)NCc3ccc(Cl)cc3)C2)nc1", + "O=C(C1CCCC1)N1CCCC1c1nc(-c2cccc(Cl)c2)no1", + "CC(C(=O)NCCc1ccc(Cl)cc1)n1nc2c(cc1=O)CCC2", + "CC(C)(Oc1ccc(Cl)cc1)C(=O)NC1CN(c2ccccn2)C1", + "Cn1nc2c(cc1=O)CC(NC(=O)CCc1cccc(Cl)c1)CC2", + "Cc1cccc(NC(=O)N2CCC(Oc3ccc(Cl)cn3)CC2)c1", + "O=C(Cn1nc(-c2ccc(Cl)cc2)ccc1=O)N1CCCCCC1", + "Cc1[nH]nc(-c2c(C)sc(C)c2S(=O)(=O)NCc2ccc(Cl)cc2)c1C", + "Cc1cc(-c2c(C)sc(C)c2S(=O)(=O)NCCc2ccc(Cl)cc2)n[nH]1", + "Cc1nn(CCNS(=O)(=O)c2cccc(Cl)c2C)c(C)c1-c1ccsc1", + "COc1ccc(Cl)cc1C(=O)N1CCC(COc2ccc(C)nn2)C1", + "CC1CN(C(=O)Nc2cccnc2-c2ccc(Cl)s2)CC2(CCOC2)O1", + "CCc1nc2ccc(Cl)cn2c1C(=O)N1CCCC(c2ccn[nH]2)C1", + "COCc1nc(NC(=O)CC(Cn2cccc2)c2ccc(Cl)cc2)n[nH]1", + "NC(=O)C1CCN(C(=O)Cc2csc(NC(=O)Nc3ccc(Cl)cc3)n2)CC1", + "CC(O)(CCc1ccccc1)CNC(=O)c1ccc(Cl)cc1", + "CN1C(=O)CC(c2ccc(Cl)cc2)C2=C1CC(C)(C)CC2=O", + "Cc1ccc(CNC(=O)C(C)Oc2ccc(Cl)cc2C)cc1", + "O=C(c1ccsc1)N1CCC(COCc2ccc(Cl)cc2)CC1", + "O=C(COc1ccc(Cl)cc1)NCC1(c2ccsc2)CCCC1", + "O=C(Cc1ccccc1Cl)N(Cc1cccs1)C1CCOCC1", + "O=C(NCCc1ccsc1)C1(c2ccc(Cl)cc2)CCCC1", + "Fc1cccc(F)c1CN1CCCC(COc2ccncc2)C1", + "Cc1c(C(=O)NC2CCC(C(F)F)CC2)[nH]c(=O)c2ccccc12", + "CCc1cc(C(=O)NC(CC)C(O)c2c(F)cccc2F)cc(=O)[nH]1", + "CN1CCN(S(=O)(=O)c2ccccc2OC(F)F)C(c2ccccc2)C1", + "CCCN1Cc2cccc(NS(=O)(=O)c3ccccc3OC(F)F)c2C1", + "O=C(CN1CCn2nc(C3CC3)cc2C1)NCc1cc(F)cc(F)c1", + "O=C(NC(c1ccccc1)C(F)F)N1CCn2nc(C3CC3)cc2C1", + "Cc1cnn(C2CC3CCC(C2)N3C(=O)Nc2c(F)cccc2F)c1", + "Cc1cnc(N(C)C2CCCN(C(=O)c3c(F)cccc3F)C2)nc1", + "O=C(NC1CCN(CC(F)F)CC1)c1cnc(Oc2ccccc2)cn1", + "Cc1cnc(OCC2CCCN(C(=O)Nc3c(F)cccc3F)C2)nc1", + "COc1cc(-c2ccc(C(F)(F)F)cc2)nc(NC2CCCCC2)n1", + "O=C(Cn1nc(C(F)(F)F)c2c1CCCC2)NCCc1ccccc1", + "FC(F)(F)c1cccc(OCC2CCN(Cc3ccccn3)CC2)n1", + "CC(C)C(NC(=O)c1cnn2c1OCCC2)c1cccc(C(F)(F)F)c1", + "Cc1ccc2c(c1)[C@H]1CN(C)CC[C@H]1N2S(=O)(=O)c1c[nH]c(C(F)(F)F)c1", + "NC(C(=O)Nc1ncc(Cc2ccc(C(F)(F)F)cc2)s1)C1CCOCC1", + "COc1ccc(-c2ocnc2C(=O)NCC2CCN(CC(F)(F)F)C2)cc1", + "O=C(CN1C(=O)c2ccccc2C1=O)NCC1CCN(CC(F)(F)F)CC1", + "COc1cc(N2CCN(C(=O)Nc3cccc(C(F)(F)F)c3)CC2)nc(OC)n1", + "Cc1cc(C)nc(NC(=S)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)c1", + "CCc1cc(C(=O)NC2CCN(c3ccccc3F)C2)cc(=O)[nH]1", + "COc1ccccc1N1CCC(NC(=O)Nc2cccc(F)c2)C1", + "O=C(Nc1nn(-c2ccc(F)cc2)c2c1CCC2)C1CCOCC1", + "Cc1cccc(OCC2CCCN(C(=O)c3ccncc3F)C2)n1", + "COc1ccccc1N1CCN(C(=O)c2ccc(F)c(C)n2)CC1", + "O=C(COc1ccccc1F)N1C2CCC1CC(n1cccn1)C2", + "O=C(CCc1csc(NC(=O)c2ccc(F)cc2)n1)NC1CCCC1", + "Cc1nn(CCNS(=O)(=O)Cc2ccccc2F)c(C)c1-c1ccsc1", + "Cc1ccc(=O)n(CC2CN(C(=O)C(C)Oc3ccccc3F)C2)n1", + "CCOc1ccccc1C(=O)NCCN1c2cc(F)ccc2N(C)S1(=O)=O", + "Cc1cccc(OCC(=O)NCCN2c3cc(F)ccc3N(C)S2(=O)=O)c1", + "COC(=O)c1sccc1NC(=O)CN1CCCN(Cc2ccccc2F)S1(=O)=O", + "O=C(c1ccc(F)cc1)N1CCN(Cc2nc(C3CC3)cs2)CC1", + "Cn1cnc2c(N3CCC(Cc4ccc(F)cc4)CC3)ncnc21", + "CC1CC(C)CN(c2ncnc3c2cnn3-c2ccc(F)cc2)C1", + "N#Cc1c(F)cccc1-n1ccc(NC(=O)N2CCC(CCO)CC2)n1", + "Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2cc(F)ccc2C#N)c1=O", + "Cc1c(NC(=O)NC(CCO)c2cccs2)nnn1Cc1ccccc1F", + "O=C(CN1CCCC(c2nc(-c3ccc(F)cc3)no2)C1)N1CCNC1=O", + "CO/N=C1\\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1CN", + "Cc1cc(N2CCN(c3ncnc(C4CC4)c3F)CC2)n2nccc2n1", + "O=C(CSc1nnc(-c2cccc(F)c2)n1C1CCCCC1)Nc1ncn[nH]1", + "CS(=O)(=O)c1ccc(C(O)CN2CCc3ccc(F)cc3C2)cc1", + "Cc1ccc(CN(C(=O)[C@H]2OCCO[C@H]2C)c2ccc(F)cc2)o1", + "O=C(Cc1coc2cc(F)ccc12)N1CCOC2(CCCOC2)C1", + "O=C(Cc1cccs1)N1CCCCC(c2ccc(F)cc2)C1", + "Cn1ncc(I)c1C(=O)N/N=C/c1ccc(OCC(=O)N2CCCC2)cc1", + "NCCN(Cc1ccccc1)C(=O)C1Cc2ccccc21", + "NC(C(=O)N1CCCc2ccccc2C1)c1ccccc1", + "CC(=O)N1CCC(NCc2cccc(O)c2)c2ccccc21", + "CCNC(=O)C(Cc1ccccc1)NC(=O)c1ccccc1", + "COc1cccc(CC(=O)N[C@@H]2Cc3ccccc3[C@H]2N)c1", + "COc1ccc2c(c1)CCN2C(=O)C(C)(C)c1cccnc1", + "CNCc1cccc(NC(=O)C2COc3ccccc3C2)c1", + "COCCn1c(Cc2ccc(OC)cc2)nc2ccccc21", + "Cc1cc2c(cc1C)C1CC(C)(O2)N(Cc2cccs2)C(=O)N1", + "NC(=O)c1csc(C(=O)N2CCCC2CCc2ccccc2)c1", + "COc1ccc2nc3ccc(OC)cc3c(SCCCN)c2c1", + "COc1cccc(N(C)C(=S)Oc2ccc3c(c2)CCCC3)n1", + "COc1ccc(OC)c(NC(=S)N2CCc3ccccc3C2)c1", + "CSc1ccccc1C(=O)N1CCCC(Oc2ccncc2)C1", + "Cc1ccc(CNC(=O)CCSCc2c[nH]c3ccccc23)o1", + "COc1cc(/C=N/NC(=O)CSc2ccccc2C)ccc1C", + "CCN(C(=S)NC(=O)COc1ccc(C)cc1)c1ccccc1", + "CCSc1ccccc1C(=O)N1CC(Oc2ccnc(C)c2)C1", + "O=C(N1CC(Oc2cccnc2)C1)C1(c2cccs2)CCCC1", + "Cc1cc(C)c(S(=O)(=O)N2CCN=C2c2ccccc2)c(C)c1", + "Cc1ccc(NC(=O)CSCC(=O)Nc2ccccc2)c(C)c1", + "Cc1ccc(S(=O)(=O)N(C)CCc2c[nH]c3ccccc23)cc1", + "CC1CCN(C(=O)c2cccc(NC(=O)c3cccs3)c2)CC1", + "CC(=O)Nc1cccc(NC(=O)C2(c3cccs3)CCCC2)c1", + "CN(C)C(=O)c1cc2c(s1)CCC(C(=O)Nc1ccccc1)C2", + "S=C(NCC1CCCO1)Nc1ccc(Oc2ccccc2)cc1", + "Cc1ccc(C)c(CNS(=O)(=O)c2cc(-c3csc(C)n3)sc2C)c1", + "Cc1cc(C(=O)N2CCOCC23CCOC3)nc2ccccc12", + "COc1ccccc1-c1ccc(C(=O)NC2CCOCC2)nc1", + "COc1ccc2c(c1)OCCN(C(=O)c1ncc(C)cc1C)C2", + "Cc1ncc(C(=O)O)cc1C(=O)NCc1ccc(C(C)C)cc1", + "O=C(O)CCN1CCN(C(=O)c2cccc3ccccc23)CC1", + "CC1CN(C(=O)CCn2ccccc2=O)Cc2ccccc2O1", + "N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O", + "Cc1ccc(NC(=O)c2cccnc2OC2CCOC2)cc1C", + "COc1ccc(CC(=O)NNC(=O)CCc2ccccc2)cc1", + "O=C(COc1ccc2ccccc2c1)NNC(=O)C1CCCC1", + "CC1CCCN(C(=O)c2ccccc2NC(=O)c2ccco2)C1", + "O=C(Nc1ccccc1)Nc1ccccc1OCC1CCCO1", + "COc1ccc(CC(C)(O)CNc2nc3ccccc3o2)cc1", + "CC(=O)Nc1ccc(C2(C(=O)NCc3ccco3)CCC2)cc1", + "COCCNC(=O)c1cccc(NC(=O)Cc2ccccc2)c1", + "CC(C)C(=O)N1CCCc2ccc(NC(=O)c3ccco3)cc21", + "CC1=CC(C)(C)N(C(=O)CN2C(=O)CCC2=O)c2ccccc21", + "COc1ccccc1N1CCN(C(=O)Oc2ccccc2)CC1", + "COc1ccc2nc(C3CC3)cc(C(=O)N3CC[S+]([O-])CC3)c2c1", + "NC(CNC(=O)c1ccc(-c2ccc3c(c2)OCCO3)s1)C1CC1", + "COc1cccc(NC(=O)CNC(=O)c2cc3c(s2)CCCC3)c1", + "CC(C)OCC1C(=O)N(c2cccc(-c3cccs3)c2)C(=O)N1C", + "Cc1noc(C)c1CCC(=O)NCC(c1ccsc1)c1ccco1", + "CCOC(=O)c1sc(-c2ccc(OCC(C)C)c(C#N)c2)nc1C", + "CN1C(=O)c2cccc3c(S(=O)(=O)N4CCCCCC4)ccc1c23", + "CCS(=O)(=O)Nc1ccc2c(c1)CN(C(=O)c1ccccc1)CC2", + "Cc1cccc(CS(=O)(=O)Nc2ccc3c(c2)CCC(=O)N3C)c1", + "Cc1noc(C)c1CC(=O)N(CCc1cccs1)Cc1ccoc1", + "CC(=O)N1CCc2cc(S(=O)(=O)NC(C)c3ccccc3)ccc21", + "CN(C)C(CNS(=O)(=O)c1ccc2ccccc2c1)c1ccco1", + "Cc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=O)C2CC2)cc1", + "CNC(=O)C1Cc2ccccc2N1S(=O)(=O)c1ccc(C)cc1C", + "CCc1ccc(NC(=O)c2ccc3c(c2)CCN3S(C)(=O)=O)cc1", + "CCCCOc1ccc(-c2nc(C)c(C(=O)OCC)s2)cc1C#N", + "Cc1ccc(-c2csc(NC(=O)C3CCCCC3C(=O)O)n2)cc1", + "Cc1cc(C)cc(OCC(=O)Nc2sc3c(c2C(N)=O)CCC3)c1", + "Cc1sc(NC(=O)c2ccccc2)c(C(=O)N2CCOCC2)c1C", + "COc1ccc(N2CC(CNC(=O)Cc3cccs3)CC2=O)cc1", + "CN1C(=O)C(C)(C)COc2ccc(NC(=O)Cc3cccs3)cc21", + "Cc1cccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c1", + "CCC(Sc1nc2c(c(=O)n1-c1ccc(C)cc1)SCC2)C(=O)OC", + "COCCn1c(SCC(=O)c2ccccc2)nc2c(c1=O)SC(C)C2", + "O=C(c1cc(Oc2ccccc2)ccn1)N1CCOCC1CCO", + "CC(C)CC(=O)n1cc(C(N)=O)c(=O)cc1C(O)c1ccccc1", + "COc1ccc(CC(=O)N/N=C/c2cccc(OC)c2OC)cc1", + "COc1ccc(CC(=O)NNC(=O)Cc2ccc(OC)cc2)cc1", + "O=C(N[C@H](CO)C(=O)NCc1ccccc1)OCc1ccccc1", + "O=C(O)C1CC=CCC1C(=O)Nc1ccc(N2CCCC2=O)cc1", + "Cc1ccccc1OCC(=O)N1CCN(C(=O)c2ccco2)CC1", + "COCCN(Cc1ccoc1)C(=O)c1cc2ccc(OC)cc2[nH]1", + "CC1=CC(C)(C)Nc2ccc(OC(=O)CN3C(=O)CCC3=O)cc21", + "O=C(CC1CCCC1)NCc1cc(-c2ccc3c(c2)OCO3)on1", + "CCOc1ccccc1NC(=O)c1ccccc1NS(=O)(=O)C1CC1", + "COc1ccc(C(=O)Nc2sc3c(c2C(N)=O)CCCC3)cc1OC", + "COc1ccc(S(=O)(=O)Nc2cccc(N3CCCCC3=O)c2)cc1", + "COc1cc2c(cc1NS(=O)(=O)N1CCCCC1)oc1ccccc12", + "CS(=O)(=O)c1csc(C(=O)N2CCC(NC(=O)c3ccccc3)CC2)c1", + "CCOc1cc(-c2nnc(-c3ccco3)o2)cc(OCC)c1OCC", + "COc1cc(C)n(CCNC(=O)Cc2ccc3c(c2)OCO3)c(=O)c1", + "COc1ccc(OC)c(S(=O)(=O)Nc2cccc(N3CCCC3=O)c2)c1", + "CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2ccc3c(c2)OCO3)cc1", + "CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1", + "N[C@@H](Cc1ccc(O)c(-c2cc(C[C@H](N)C(=O)O)ccc2O)c1)C(=O)O", + "COc1cc(O)cc(C)c1C(=O)O[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O", + "CCc1c(C)nc(SCCOc2ccccc2)c(C#N)c1C", + "Cc1cccc(OCCCSCc2nc3ccccc3[nH]2)c1", + "Cc1sc(NC(=O)C2CC3CCC2C3)nc1-c1ccccc1", + "Cc1cccc(NC(S)=NC(=O)CCc2ccccc2)c1C", + "O=C(c1ccsc1)N1CCC(N2CCc3ccccc3C2)C1", + "Cc1nc(C)c(C(=O)N2CC3(CC(c4ccccc4)C3)C2)s1", + "CC(C)CC(=O)NC(=S)Nc1ccc2c3c(cccc13)CC2", + "CC(=NNC(=O)Cc1cccs1)c1ccc2c(c1)CCCC2", + "CCCSc1nc2sc(C)c(C)c2c(=O)n1-c1cccc(C)c1", + "CN1CCN(C2=Nc3ccccc3Nc3ccccc32)CC1", + "CC(Cc1noc(-c2cnc3n2CCCC3)n1)c1ccccc1", + "Cc1nocc1CNc1ccc(-c2cn3c(n2)CCCC3)cc1", + "O=C(Nc1ccc2c(n1)CCC2)NC(c1ccccn1)C1CC1", + "O[C@H]1CC(Cn2cccn2)C[C@@H]1Nc1ccnc2ccccc12", + "CNC(C)Cc1noc(-c2ccc(-c3ccccc3)nc2C)n1", + "Cn1ccc2c(C(=O)N3CCCC(c4cn[nH]c4)C3)cccc21", + "OC1CCC(Nc2nc(-c3ccccc3)nc3[nH]ccc23)CC1", + "O=c1cccc2n1CC1CC2CN(c2ccnc(C3CC3)n2)C1", + "COc1cccc(CCNc2nccn3nc(C4CC4)cc23)c1", + "N#Cc1cccc(CN2CCC(COc3ncccn3)CC2)c1", + "CCOc1ccccc1-c1c(C#N)c(N)nc2c1CN(C)CC2", + "c1ccc(-c2n[nH]c(C3CCCN(Cc4ccco4)C3)n2)cc1", + "N#Cc1ccnc(OCC2CCN(Cc3cccnc3)CC2)c1", + "CCC(CNc1ncnc2cnccc12)(OC)c1ccccc1", + "O=c1cccc2n1CC1CC2CN(c2ncnc3c2CCC3)C1", + "Cc1cccnc1OCC1CCN(c2cccc(C#N)n2)CC1", + "Cc1ccc(C(=O)Nc2cccn3nc(C(C)C)nc23)cc1C", + "Cc1cc(OCC2CCCN(c3cccnc3C#N)C2)ccn1", + "Cc1ccc(CNC(=O)c2cc(C(C)C)n3nccc3n2)cc1", + "CN(C)c1ccc(C(=O)NCc2nn(C)c3ccccc23)cc1", + "Cc1cc(C)cc(Nc2nc3ccncc3n(C(C)C)c2=O)c1", + "Cc1cnccc1OCC1CCN(c2cccnc2C#N)CC1", + "Cc1cc(C)cc(NC(=O)c2cc(C(C)C)n3nccc3n2)c1", + "CNC(=O)C1CCCN(C(=O)c2cncnc2-c2ccccc2)C1", + "CCOc1cccc(NC(=O)c2cc3cnn(CC)c3nc2C)c1", + "O=C(c1cncc2ccccc12)N1CCC(N2CCNC2=O)CC1", + "O=C1CC2(CCCN(c3nccc(Oc4ccccc4)n3)C2)CN1", + "O=C(Cn1ccccc1=O)N1Cc2ncccc2N2CCC[C@H]2C1", + "Cc1cccc2c(CC(=O)N3CCCCC3c3ncon3)c[nH]c12", + "CN(CC1COCCO1)c1cc(-c2ccccc2)nc2ccnn12", + "O=C(c1cnn2c1OCCC2)N1CCN(C2CC2)c2ccccc21", + "CC(N)CC(=O)Nc1ccc2c(c1)CCN2C(=O)c1cccnc1", + "O=C(c1cnc(-c2ccccn2)nc1)N(CC1CCOC1)C1CC1", + "Cc1ccc(-c2ccc(C(=O)N[C@H]3CC[C@@H](C(N)=O)C3)cc2)nn1", + "COc1cc(CNn2cnnc2)ccc1OCCc1ccccc1", + "CCc1nc(N2CCC(C(N)=O)CC2)c2oc3ccccc3c2n1", + "O=C(Nc1cnn(CC2CCCCO2)c1)c1ccc2[nH]ccc2c1", + "CCc1nc2c(NC(=O)CCc3ccc(OC)cc3)cccn2n1", + "O=C1CCC(C(=O)N2CCC(c3ccc4cccnc4n3)CC2)N1", + "O=C(c1cccnc1)N1CCC(COc2ccc(C3CC3)nn2)C1", + "CC(=O)Nc1cccc2c1ccn2CC(=O)NCCn1cccc1", + "O=C(Nc1ccccc1)N1CCN(C(=O)Nc2ccccc2)CC1", + "Cc1noc(C)c1C(=O)NCCc1ccc(-c2cnn(C)c2)cc1", + "Cc1ccc(N2CC(NC(=O)Nc3cccc(C)n3)CC2=O)cc1", + "COCCn1cc(NC(=O)NCc2ccccn2)c2ccccc21", + "O=C(Cn1ccc2ccccc21)Nc1cnn(C2CCOCC2)c1", + "O=C(NCCc1ccccc1)NCCn1cc(-c2ccco2)cn1", + "O=C(N[C@H]1CCCC[C@@H]1NC(=O)c1ccccn1)c1ccccn1", + "Cc1ccc(-c2cc(CC(=O)NCCCn3ccnc3)no2)cc1", + "Cc1cc(C)c(C(=O)NCCc2nc3ccccc3n2C)c(=O)[nH]1", + "O=C(Cn1cccc1)NCC1CCCN1c1nc2ccccc2o1", + "COc1ncccc1CN(C)C(=O)CCc1nc2ccccc2[nH]1", + "COc1ccc2nccc(C(=O)NCCn3nc(C)cc3C)c2c1", + "O=C(c1cc(N2CCOCC2)ncn1)N1CCc2ccccc2C1", + "C/C(=N\\NC(=O)c1cccnc1)c1ccc(N2CCOCC2)cc1", + "CCOC(=O)C(C)Sc1ncnc2c1cnn2-c1ccc(C)cc1C", + "Cc1cc(C)n(C(CNC(=O)c2cccn(C)c2=O)c2ccsc2)n1", + "CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)Nc1nc(C)c(C)s1", + "CN(C1CCN(c2ccc(C#N)nc2)C1)S(=O)(=O)Cc1ccccc1", + "CCCc1cnc2c(c1SCc1ccccn1)c(=O)n(C)c(=O)n2C", + "CCC(Sc1nc(=O)cc(C)[nH]1)C(=O)Nc1sc2c(c1C#N)CCCC2", + "O=C(NC1CC1)C1CCCN1C(=O)Cn1c(=O)cnc2ccccc21", + "Cc1cnc(CN2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)nc1", + "C#CCCOc1ccc(C(=O)Nc2c(C(N)=O)n[nH]c2C(C)C)cc1", + "O=C1CCc2cc(C(=O)Nc3cnn(CC4CCCO4)c3)ccc2N1", + "CNC(=O)C1(c2nc(-c3ccc(N4CCCC4=O)cc3)no2)CCC1", + "Cc1ccc2[nH]cc(CCC(=O)N3CCN4C(=O)NC(=O)C4C3)c2c1", + "COC(=O)c1ccccc1C(=O)N1CCC(n2cc(C3CC3)nn2)C1", + "Cn1cc(-c2ccc(CCNC(=O)CN3C(=O)CCC3=O)cc2)cn1", + "Cc1cc(C(=O)N(Cc2cc(C3CC3)n(C)n2)Cc2ccco2)no1", + "COc1cn(CC(=O)NCCc2nc3ccccc3[nH]2)c(C)cc1=O", + "COC(=O)c1ccc(NC(=O)c2cc(N3CCCCC3)ncn2)cc1", + "Cc1nc(N2CCCC2)nc(C)c1NC(=O)c1ccc2c(c1)OCO2", + "COc1cn(CC(=O)NCc2nc3ccccc3n2C)c(C)cc1=O", + "Cc1noc(C)c1CC(=O)NCC(O)c1ccc(-n2cccn2)cc1", + "CCOc1ccccc1NC(=O)NCc1ccc(-c2ccnn2C)o1", + "CCOc1ccc(NC(=O)N2CCN(c3cccnc3)C(=O)C2)cc1", + "CCn1cccc1-c1noc(CNC(=O)C(C)Oc2ccccc2)n1", + "COc1ccc(NC(=O)Cn2c(C)cc(-c3nnc(C)o3)c2C)cc1", + "CCn1cccc1-c1noc(CNC(=O)Cc2ccc(OC)cc2)n1", + "Cn1nc(CNC(=O)Cn2c(=O)oc3ccccc32)c2c1CCCC2", + "CC(=O)NCc1ccc(C(=O)N2CCCC2C(=O)Nc2nccs2)cc1", + "Cc1ncc(NS(=O)(=O)c2ccc3c(c2)CCCC(=O)N3)c(C2CC2)n1", + "CC1CN(S(=O)(=O)c2cccc(-c3cn4cccnc4n3)c2)CC(C)O1", + "CC(C)c1cc(C(=O)N2CC3CC2C3c2ocnc2C(N)=O)cc(=O)[nH]1", + "Cc1cc(C(=O)NC2C3CCOC3C23CCC3)nc2[nH]c(=O)[nH]c(=O)c12", + "CCOc1nc(NC(=O)Cc2cc(OC)ccc2OC)cc(N)c1C#N", + "Cc1cc(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2c(C)noc2C)no1", + "O=c1n(CCOc2ccccc2)nc2ccc(S(=O)(=O)N3CCOCC3)cn12", + "O=C(CCn1ccnc1)N1CCCC(c2nc3ccccc3s2)C1", + "Cc1ccc(CC(=O)N2CCN(c3snc(C)c3C#N)CC2)cc1", + "CSc1nc(NCC2CCCO2)c(C#N)c(-c2ccc(C)cc2)n1", + "Cc1nc(NC2CC2)sc1C(=O)NCCc1c[nH]c2ccccc12", + "O=C(CSc1cc(N2CCCC2)ncn1)N1CCc2ccccc21", + "CCC(C(=O)NCCc1csc(-n2cccn2)n1)c1ccccc1", + "c1ccc2oc(N3CCN(Cc4csc(C5CC5)n4)CC3)nc2c1", + "Cc1ccc2nc(N3CCC(COc4cnccn4)CC3)sc2c1", + "Cc1ccc(-n2nnnc2SCCOc2ccc(C)c(C)c2)cc1", + "CC(C)(C)c1cn2nc(C(=O)N3CCc4sccc4C3)ccc2n1", + "CC(C)CC(C(=O)Nc1nc(-c2cccnc2)cs1)n1cccc1", + "Cc1cc2nnc(SCC(=O)N3CCCCC3)n2c2ccccc12", + "Cc1cc(C)n(-c2nc(CCNC(=O)Cc3ccccc3)cs2)n1", + "c1ccc2sc(N3CCN(Cc4cc(C5CC5)on4)CC3)nc2c1", + "Cn1nccc1-c1ccc(CCNC(=O)NCc2cccs2)cc1", + "Cc1cccc(OCC2CCCN(c3ncnc4ccsc34)C2)n1", + "c1ccc(-n2c(SCCN3CCCC3)nnc2-c2ccco2)cc1", + "Cc1ccccc1NC(=O)NCCc1nc(-c2cccs2)cn1C", + "Cc1ccc(C)c2sc(N(C)CC(=O)NCc3cccnc3)nc12", + "Cn1cc(-c2ccc(CCNC(=O)NCc3ccccc3)s2)cn1", + "Cc1nc(C)c(-c2cc(C(=O)NCCCc3ccccc3)n[nH]2)s1", + "CCCc1nc2cccnc2n1C1CCN(C(=O)c2ccsc2)C1", + "Cc1cnccc1OCC1CCN(c2nc3cnccc3s2)CC1", + "Cc1cc(C)c2nc(N(CCn3cccn3)C(=O)C3CC3)sc2c1", + "CC(C)C(Cn1nccn1)NC(=O)c1ccc(-c2ccsc2)cc1", + "CNC1CCCN(C(=O)c2cc3sc(Nc4ccccc4)nc3s2)C1", + "c1ccc(CCN2CCN(c3nc4cnccc4s3)CC2)cc1", + "N#Cc1ncccc1N1CCC(N2CCc3sccc3C2)CC1", + "Cc1sc2ncnc(N3CCN(c4ccccc4)CC3)c2c1C", + "c1ccc(CN2CC3CN(c4ncnc5[nH]ncc45)CC3C2)cc1", + "N#Cc1cccc(N2CCN(c3cc(C4CCC4)ncn3)CC2)n1", + "Cc1ccc(N2CC(N(C)c3nc4ccccc4nc3C)C2)nn1", + "Cn1ncc2c(N3CC4CN(c5ccccc5)CC4C3)ncnc21", + "Cc1ncnc(N2CC3CN(c4cccc(C#N)n4)CC3C2)c1C", + "CCc1nc(C2CN(C(=O)c3ccc(OC)cc3)Cc3cn[nH]c32)n[nH]1", + "Cc1cccc(N2CCN(C(=O)c3[nH]nc4c(=O)[nH]cnc34)CC2)c1C", + "O=C(NCc1nc(-c2ccco2)n[nH]1)N1CCC(c2ccccn2)CC1", + "O=C(C(O)C(O)c1nc2ccccc2[nH]1)N1CCN(c2ncccn2)CC1", + "COCCOc1cc(C(=O)NCc2nnnn2-c2ccc(C)cc2)ccn1", + "Cc1nc(-c2cnn(C)c2)sc1C(=O)N1CCNCC1c1cccnc1", + "Cc1nc(N)sc1-c1ccnc(Nc2ccc(N3CCOCC3)cc2)n1", + "CC(C)Cc1cc(-c2nn3c(CSCc4ccccc4)nnc3s2)n[nH]1", + "c1cn(-c2cc(N3CCN(c4cc(C5CC5)ncn4)CC3)ncn2)cn1", + "Cc1c(C(=O)Nc2[nH]nc3c2c(-c2ccccc2)nn3C)nnn1C(C)C", + "Cc1cc2ncnn2cc1Nc1ncc2c(n1)n(C1CCOCC1)c(=O)n2C", + "COc1cc(/C=C/c2ccc(OC)cc2OC)cc(OC)c1", + "O=C(O)c1ccccc1C(=O)O[C@@H]1C[C@@H]2C[C@H]1[C@H]1CCC[C@@H]21", + "COc1ccc(C(=O)CCc2ccc(OC)c(OC)c2)cc1", + "COc1ccc(/C=C\\c2cc(OC)c(OC)c(OC)c2)cc1O", + "C/C=C/C(=O)c1c(OC)cc2cc(OC)cc(OC)c2c1OC", + "COc1ccc(CC(=O)c2ccc(OC)c(OC)c2)cc1OC", + "COC(=O)CC1CC2(C(=O)c3c(O)cccc3C2(O)C(=O)OC)C(C)O1", + "CC1OC2(CC3CCC(C2)N3c2ncc(C(F)(F)F)cc2Br)CN(C)C1=O", + "CCC(=O)NCc1nc2c(n1C)CN(C(=O)c1cccc(Br)c1)CC2", + "COc1cc(=O)n(C)cc1C(=O)N1CCC(COc2ncc(Br)cn2)CC1", + "CC1CN(CC(=O)Nc2ncc(Cc3ccc(Cl)cc3Cl)s2)CC(C)O1", + "COc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2OC)cc1N1CCNCC1", + "Cc1nc2n(n1)CC(NC(=O)N1CCCC1c1ccc(Cl)c(Cl)c1)CC2", + "Cc1cnn(C2CC3CCC(C2)N3Cc2c(F)cccc2Cl)c1", + "Cc1cc(NC(=O)Cc2ccc(F)c(Cl)c2)n(C2CCCCC2)n1", + "CC1CC(C)CN(c2cnn(Cc3ccc(F)cc3)c(=O)c2Cl)C1", + "Cn1cccc1C(CNC(=O)c1ccc(F)cc1Cl)N1CCCC1", + "Clc1ccc(-c2nc(CN3CCOC4CCCCC43)co2)cc1", + "Cc1onc(-c2ccccc2Cl)c1C(=O)N1CC(C)CC(C)C1", + "Cc1onc(-c2ccccc2Cl)c1C(=O)N1C(C)CCCC1C", + "CCn1cc(-c2ccc(Cl)cc2)cc1C(=O)NCC1CCCO1", + "CCc1ccc(/C(C)=N/NC(=O)C(C)Oc2ccc(Cl)cc2C)s1", + "Cc1cc(OCC(=O)Nc2onc3c2CC(C)CC3)cc(C)c1Cl", + "CCN1CCN(C(=O)c2ccc(COc3cccc(Cl)c3)o2)CC1", + "COc1ccc(NC(=O)CN(CCc2ccccc2)S(C)(=O)=O)cc1Cl", + "Cc1nc(C)c(C(=O)N2CCCCC(c3ccc(Cl)cc3)C2)s1", + "O=C(NCc1cccs1)N1CCCCC(c2ccc(Cl)cc2)C1", + "CN1CCN(CC(C#N)Cc2cc(-c3ccccc3Cl)on2)CC1", + "Cc1cc(N(C)C2CCN(C(=O)c3cccc(Cl)c3)CC2)ncn1", + "O=c1ccc(C2CC2)nn1CC1CCN(c2ccncc2Cl)CC1", + "CC1(Cn2cc(C(=O)NC3(c4ccc(Cl)cc4)CCC3)nn2)COC1", + "Cc1cc(NCCOCCO)n2nc(-c3ccc(Cl)cc3)c(C)c2n1", + "COc1ccc(Cl)cc1NC(=O)C1CCN(c2ccc(C)nn2)CC1", + "Cc1ccc(Cl)cc1S(=O)(=O)N(C)C1CN(c2cc3c(nn2)CCC3)C1", + "COCCNC(=O)C(Cc1ccccc1)NC(=O)c1nc(SC)ncc1Cl", + "COc1ccc(S(=O)(=O)N(C)C2CN(c3ccc(C4CC4)nn3)C2)cc1Cl", + "CCOC(=O)N1CCN(C(=O)Cc2csc(Nc3cccc(Cl)c3)n2)CC1", + "Cc1n[nH]c(C)c1C(C)CC(=O)N1CCc2c(F)ccc(F)c2C1", + "Cc1cnc(OCC2CCCN(Cc3cc(F)cc(F)c3)C2)nc1", + "CC(C)(C)NC(=O)N1CCn2cccc2C1c1ccc(F)c(F)c1", + "CC(C)Cn1ncc(C(=O)Nc2ccc3c(c2)CCN3C(N)=O)c1C(F)F", + "COc1ccc(F)c(F)c1C(=O)c1cnc(NC2CCN(S(C)(=O)=O)CC2)nc1N", + "Cn1cc(Nc2nccc(N3CC4CCC(C3)N4C(=O)[C@@H]3CC3(F)F)n2)cn1", + "O=C(C1CCC(F)(F)CC1)N1CCC(C(=O)O)(c2ccccc2)C1", + "CCOC(=O)CCCSc1nc2c(c(C(F)(F)F)c1C#N)CC(C)CC2", + "O=S(=O)(NCCN1CCC(c2cccs2)CC1)c1ccc(C(F)(F)F)cc1", + "O=C(c1cccc(C(F)(F)F)c1)N1CCC(C(=O)N2CCOCC2)CC1", + "CC(c1nc(C2(c3cccc(C(F)(F)F)c3)CCCCC2)no1)S(C)(=O)=O", + "CN(c1ncccc1C(F)(F)F)C1CCCN(Cc2ccncc2)C1", + "CC(C)Cn1ncc(NC(=O)N2CCc3cc(F)ccc3C2)c1C(F)F", + "Cn1nccc1C1CCCN(CC(=O)Nc2cccc(C(F)(F)F)c2)C1", + "O=C(NCc1ccccc1-n1cccn1)C1CCCN(CC(F)(F)F)C1", + "C/C(CC(C)C)=N\\NC1=NC(=O)C(CC(=O)Nc2cccc(C(F)(F)F)c2)S1", + "C[C@@H](O)[C@@H](C)Oc1nc(Nc2ccc(S(=N)(=O)C3CC3)cc2)ncc1C(F)(F)F", + "CCN1CCC2(CC1)NC(=O)N(CC(=O)Nc1ccc(OC(F)(F)F)cc1)C2=O", + "Nc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)cn1", + "Cc1cc(C(=O)CN2CCCC2)c(C)n1-c1ccc(F)cc1", + "CC1CCCN(C(=O)Cc2cccn2-c2ccc(F)cc2)C1", + "Cc1cc(CC(=O)N2CCCC(c3ccc(F)cc3)CC2)no1", + "Cc1noc(C)c1CN(C)C(=O)C1(c2cccc(F)c2)CCC1", + "OC1CCC([C@@H](O)C[C@@H]2c3c(F)cccc3-c3cncn32)CC1", + "OC1CCC([C@H](O)C[C@H]2c3c(F)cccc3-c3cncn32)CC1", + "OC1CCC([C@@H](O)C[C@H]2c3c(F)cccc3-c3cncn32)CC1", + "Cc1cc(C)cc(OCCNC(=O)NCc2ccc(F)cc2)c1", + "COc1ccccc1CN1CCC(COc2ccc(F)cn2)C1", + "O=C(CCc1ncc(-c2ccccc2F)o1)N1CCOCC1CCO", + "CC(C)N1CC(NC(=O)c2cc(-c3ccc(F)cc3)n(C)n2)CC1=O", + "Cc1nn(-c2ccc(F)cc2)c(C)c1C(=O)N1CC(=O)N(C)C(C)C1", + "Cc1cc(F)ccc1[C@@H](C)NC(=O)Nc1ccc(C(=O)N(C)C)cn1", + "Cc1nccc(OC2CCN(C(=O)NCc3ccc(F)cc3)CC2)n1", + "Cc1cc(OC2CCCN(C(=O)Nc3ccc(F)cc3)C2)nc(C)n1", + "Cc1ncnc(N2CCN(C(=O)COCc3ccccc3)CC2)c1F", + "CCc1ncnc(OC2CCN(C(=O)NCc3ccccc3)C2)c1F", + "CCc1cnc(OC2CCN(C(=O)Nc3ccccc3F)CC2)nc1", + "C/C(=N\\NC(=O)CN1CCN(c2ccc(F)cc2)CC1)c1ccco1", + "CN(C)c1ccc(OC2CCN(C(=O)Cc3ccc(F)cc3)C2)nn1", + "CCOc1ccc(C(=O)NC2CCC(Oc3ncc(F)cn3)CC2)cn1", + "CCOc1cc2ncc(-c3cc(N)nc(F)c3)n2cc1S(=O)(=O)C(C)(C)C", + "OCCNc1nc(NC2CCCC2)nc2c1cnn2-c1ccc(F)cc1", + "Cc1ncnc(N2CCN(C(=O)CC3CSc4ncc(C)c(=O)n43)CC2)c1F", + "O=C(C1CCc2[nH]ncc2C1)N1CCCC1c1ccccc1", + "Cc1ncc(C(=O)N2CCC(Cc3ccccc3)C2)c(C)n1", + "O=C(NCc1ccc(-c2cnc[nH]2)cc1)C1CC12CCCC2", + "CCc1[nH]ccc1C(=O)N1CCN(C2CC2)c2ccccc21", + "CN(C)CC(Cc1ccccc1)NS(=O)(=O)c1ccc(C#N)cc1", + "O=C1CCCN1CC1CCCCN1C(=O)c1ccc2scnc2c1", + "O=C(NC1CC(=O)N(C2CCCCC2)C1)c1cnc2ccsc2c1", + "Cc1cccc2cc(C(=O)N3CSCC3C(=O)NCC3CC3)[nH]c12", + "CC(=O)N1CCC(C(=O)Nc2nc(-c3ccccc3C)cs2)CC1", + "CC(C)(C)c1nc(C(=O)N2Cc3ccccc3C[C@H]2C(N)=O)cs1", + "COCCCOc1ccnc(CSc2nc3ccccc3[nH]2)c1C", + "CCn1cc(CN(C)S(=O)(=O)c2ccc3ccccc3c2)c(C)n1", + "Cc1cc(C)n(C(CNC(=O)c2cc(C)oc2C)c2cccs2)n1", + "Cc1csc(C(=O)N2CCC(COc3ccc(C4CC4)nn3)C2)c1", + "CC1CN(C(=O)Cn2cc(SCC#N)c3ccccc32)CC(C)O1", + "Cc1ccc(C(=O)CSc2ccc(NC(=O)C(C)C)nn2)c(C)c1", + "Cc1ccc(S(=O)(=O)NCCc2cn3cccc(C)c3n2)c(C)c1", + "CC(C)COc1ccc(C(=O)NC(=S)NCc2cccnc2)cc1", + "Cc1ccc(C2=NN(C(=O)CNCCO)C(c3cccs3)C2)cc1", + "CN(C)C(=O)c1cc2c(s1)CCC(C(=O)NCc1ccncc1)C2", + "CC(=O)N1CCC(C(=O)NCc2ccnc(-c3cccs3)c2)CC1", + "O=C(CCNC(=O)N1CCc2sccc2C1)N1CCc2sccc2C1", + "Cc1cccc(NS(=O)(=O)c2c(C)sc(C)c2-c2n[nH]c(C)c2C)c1", + "CCN(CC)C(=O)CSc1nc2ccsc2c(=O)n1CCc1cccs1", + "CCCc1nc(-c2noc(CC(C)c3ccccc3OC)n2)co1", + "CCOc1ccccc1C(=O)N1CCN(C)c2nc(OC)ccc21", + "COc1cccc2c1CCN(C(=O)Nc1c(C)ccn(C)c1=O)C2", + "COc1ccc(C)cc1NC(=O)c1cc(N2CCOCC2)ccn1", + "COc1cc2c(cc1OC)CCN(C(=O)c1ccnnc1C)CC2", + "OCc1ccnc(N2Cc3ccccc3OC3(CCOCC3)C2)n1", + "O=C(C1CC(=O)N(c2ccccc2)C1)N1CCN(C2CC2)C(=O)C1", + "O=C(NCC1COCCO1)c1cnn(-c2ccccc2)c1C1CC1", + "COC(=O)C1CCc2nnc([C@H]3OCC[C@H]3c3ccccc3)n2C1", + "CC(C)n1ccc(C(=O)N2C[C@@H](C(=O)O)[C@H](c3ccccc3)C2)n1", + "CCCOc1nc2ccccc2cc1C(=O)N1CCCNC(=O)C1", + "COc1ccccc1N1CCN(C(=O)c2cccn(C)c2=O)CC1", + "CNC(=O)C1(NC(=O)c2cc3ccccc3c(OC)n2)CCCC1", + "CCCOc1cccc(Oc2cc3c(cc2N)n(C)c(=O)n3C)c1", + "CCCCCC(=O)Nc1ncc2c(n1)CC(c1ccco1)CC2=O", + "CC(C)/C=C1\\NC(=O)C(C(C)C)n2c1nc1c(c2=O)C=CC=CO1", + "CC(C)/C=C1\\NC(=O)C(C(C)C)n2c1nc1c(O)cccc1c2=O", + "CC(C)(C)OC(=O)Nc1ccccc1NC(=O)c1ccc(N)cc1", + "CN1CC2(CC3CCC(C2)N3c2nc3ccccc3o2)OCC1=O", + "O=C(Nc1ccccc1)c1ccc(=O)n(CCN2CCOCC2)c1", + "CCOC(=O)c1c(C)nc(-c2ccccc2)nc1NC(=O)C(C)C", + "Cc1ccc(OCC(=O)NCCCNC(=O)c2cccnc2)cc1", + "COc1ccc(C(=O)N(C)C2CN(c3ccccn3)C2)cc1OC", + "CC(=O)Nc1ccc(NCN2C(=O)C3C4CCC(C4)C3C2=O)cc1", + "CCOc1ccccc1NC(=O)c1cc(C2CCOCC2)ncn1", + "Cc1cccc(NC(=O)c2ccc(OCC3CCOCC3)nc2)n1", + "COc1cc(N2CCN(CCOc3ccccc3)CC2=O)ccn1", + "CC(=NNC(=O)CCC(=O)Nc1ccc(C)c(C)c1)c1ccco1", + "CN(C)c1ccc(C(=O)N2CCN(C(=O)c3ccco3)CC2)cc1", + "COc1ccccc1CC(=O)NCCn1nc(C2CC2)ccc1=O", + "Cc1ccc(OC2CCN(C(=O)c3noc4c3CCCC4)C2)nc1", + "Cc1nccc(OC2CCCN(C(=O)OCc3ccccc3)C2)n1", + "Cc1ccccc1OCC(=O)N1CCCC(Oc2ccncn2)C1", + "COc1cc(=O)n(-c2ccccc2)nc1C(=O)N1CCC(C)CC1", + "COc1cc2c(cc1OC)C(NC(=O)c1n[nH]c3c1CCC3)CC2", + "Cc1cccc(OCC(=O)N2CCC(Oc3cnccn3)CC2)c1", + "COc1ccc(NC(=O)c2c(C)cc(C)n(CC3CC3)c2=O)cn1", + "COc1ncccc1C(=O)N1CCCC(COc2ccncc2)C1", + "Cc1ccc(OCC(=O)NCCNC(=O)c2ccccn2)cc1C", + "Cc1ccccc1OCC(=O)N1CCC(Oc2cccnn2)CC1", + "COc1cc2c(cc1OC)CN(C(=O)c1nc(C)cc(C)n1)CC2", + "COc1cccnc1C(=O)Nc1cccc(CN=S2(=O)CCCC2)c1", + "CN(c1ccccc1)c1ccc(C(=O)NC2CCS(=O)(=O)CC2)cn1", + "N=S1(=O)CCC2(CC1)CN(C(=O)c1ccc3ccncc3c1)CCO2", + "Cc1cc(S(N)(=O)=O)cc(C(=O)N2CCCC2c2ccncc2)c1C", + "Cc1cc(Oc2c(C3CC3)nn(CS(C)(=O)=O)c2C)cc(C)c1C#N", + "COCCCOc1ccnc(C[S+]([O-])c2nc3ccccc3[nH]2)c1C", + "O=C(CN1C(=O)NC2(CCCC2)C1=O)N[C@@H]1c2ccccc2C[C@@H]1O", + "COc1cc(C(=O)N2CCN(C(=O)c3ncoc3C)CC2)ccc1C", + "COC(=O)[C@@H](Cc1c[nH]n(C)c1=O)NC(=O)C1Cc2ccccc2C1", + "COc1cccc(N2CCN(C(=O)c3c[nH]c(=O)cc3OC)CC2)c1", + "COc1ccc(OC)c(C2CCCN2C(=O)c2ccnc(OC)n2)c1", + "CN1CCOc2ccc(NC(=O)c3coc(C4CCOCC4)n3)cc21", + "O=C(NCc1cn(CCO)c(=O)[nH]c1=O)c1ccc2c(c1)CCCC2", + "Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)N1CCOCC1c1ccccc1", + "CCOc1ccc(C2CCCN2C(=O)Cn2ccc(C(=O)O)n2)cc1", + "CC(C)(C)c1noc(C2CC(=O)N(Cc3ccc4c(c3)OCO4)C2)n1", + "COc1cccc(C(=O)N2CCCC(Oc3cccnn3)C2)c1OC", + "CCCCOC(=O)c1ccc(NC(=O)c2cc3n(n2)CCCO3)cc1", + "CCOC(=O)c1cc(NC(=O)Nc2cccc(OC)c2)c(C)nc1C", + "Cc1noc(C)c1C(=O)N1CC(Oc2cc(C)n(C3CC3)c(=O)c2)C1", + "COc1ccc(C(=O)N2CC(Cn3nc(C)ccc3=O)C2)c(OC)c1", + "COc1ccccc1OCC(=O)N1CCCC(Oc2ncccn2)C1", + "COC(=O)c1ccc(C(=O)Nc2cnn(CC3CCCCO3)c2)cc1", + "Cc1c(C(=O)OCC2CCOCC2)nnn1-c1ccc2c(c1)OCCO2", + "COC(=O)C1CC(OC)CN1C(=O)CCn1cnc2ccccc2c1=O", + "O=S(=O)(c1ccc2c(c1)OCCCO2)N1CCCC(Oc2cnccn2)C1", + "Cn1cc(S(=O)(=O)N2CCCCC2)cc1C(=O)Nc1ccc2c(c1)OCO2", + "CC1(C)SCCN(S(=O)(=O)c2ccc(Oc3ccncc3)cc2)[C@H]1C(=O)NO", + "COC(=O)c1nc(C(C)(C)NC(=O)OCc2ccccc2)n(C)c(=O)c1O", + "CC(C)(C)c1ccc(C(=O)NC(=S)Nc2ccc(N)cc2)cc1", + "O=C1CN(Cc2csc(C3CC3)n2)CCN1Cc1ccccc1", + "O=C1CN(Cc2nc3c(s2)CCC3)CCN1Cc1ccccc1", + "O=C(C1CC1)N1CCN(Cc2csc(-c3ccccc3)n2)CC1", + "CSCCC(C(=O)Nc1ccc2c(ccn2C)c1)n1cccc1", + "COc1ccc(NC(=S)N2CCN(c3ccccc3)CC2)cc1", + "O=C(CSCc1ccccc1)N1CC2CN(c3nccs3)CC2C1", + "CCC1(c2ccccc2)NC(=S)N(c2ccc(C)c(C)c2)N1", + "CCc1ccccc1N1CN(Cc2ccccc2)CNC1=S", + "CCOc1ccc2c(c1)CCN(c1ncnc3c1ncn3CC)C2", + "COc1cccc(C2CCCN2c2nc(C)nc3c2cnn3C)c1", + "CCN(CC)C(=O)c1ccc(NCc2cnc3ccnn3c2)cc1", + "Cc1nccn1CC1CCCN1C(=O)c1ccc2c(c1)ncn2C", + "Cc1ccc(-n2nnnc2NCC(O)c2cc(C)cc(C)c2)cc1", + "Cn1cc(C(=O)Nc2cccc(-c3cn[nH]c3)c2)c(C(C)(C)C)n1", + "Cc1cc(C)n(Cc2cccc(C(=O)Nc3c(C)n[nH]c3C)c2)n1", + "CC1=Nc2ccccc2C12CCN(C(=O)Nc1cnn(C)c1)CC2", + "CC(CN(C)C)NC(=O)c1cccc2[nH]c(-c3ccncc3)nc12", + "CCOc1ccc(CNc2ccc(CNc3ncn[nH]3)cc2)cc1", + "CC(C)CC(NC(=O)Nc1ccccc1)c1nnc2ccccn12", + "c1ccc2oc(C3CCCN(Cc4nnc5n4CCC5)C3)nc2c1", + "c1ccn2cc(CN3CCC(COc4cnccn4)CC3)nc2c1", + "CC(C)c1nc2ccccc2n1C1CN(c2cc(=O)n(C)cn2)C1", + "NC(=O)CN1CC2CN(c3ccc(-c4ccccc4)nn3)CC2C1", + "Cc1ccc(OCC2CCN(c3nc4ccccc4n3C)C2)nn1", + "Cc1ccccc1Cn1nc(C)c(NC(=O)c2ccn(C)n2)c1C", + "Cc1nnc(-c2nnc(NCC3CCCCC3)c3ccccc23)o1", + "Cc1ccc(-n2nc3c(N4CCOCC4)nnc(C)c3c2C)cc1", + "Cc1cc2nc(Nc3nc(=O)cc(C(C)C)[nH]3)nc(C)c2cc1C", + "CCn1nnnc1NCc1cccc(OCc2ccc(C)cc2)c1", + "CC(C)CC(C(=O)Nc1cccc(-c2ncn[nH]2)c1)n1cccc1", + "Cc1ncc(-c2ccnc(Nc3ccc(S(C)(=O)=O)cc3)n2)n1C(C)C", + "Cc1ccc(-c2cc(C(=O)Nc3nnc(CC(C)C)s3)[nH]n2)c(O)c1C", + "Cc1ccc(C)c(S(=O)(=O)NCCNc2ccc(-n3cccc3)nn2)c1", + "CCOc1nccn2c(CNC(=O)C3(c4cccs4)CCCC3)nnc12", + "Cc1nc(-n2cccc2)sc1C(=O)Nc1cnn(CC2CCCCO2)c1", + "CCn1nccc1-c1csc(S(=O)(=O)N2CCN(c3ccccn3)CC2)c1", + "COc1ccccc1C(=O)NCC(=O)N1CCn2c(nnc2C2CC2)C1", + "COC(=O)Nc1ccc(NC(=O)C2CCCN(c3cnccn3)C2)cc1", + "CN1C(=O)NC2(CCN(C(=O)c3cc(C#N)cc(N(C)C)c3)CC2)C1=O", + "COc1ncnc(Cn2cc(C(=O)NCCO)c3ncc(C)cc32)c1C", + "CC(C)c1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1", + "Cc1nc(-c2ccc3c(c2)n(CC(=O)NC2CC2)c(=O)n3C(C)C)no1", + "Cc1nn(C2CCS(=O)(=O)C2)c(C)c1NC(=O)c1ccc2c(c1)ncn2C", + "CCNC(=O)Cn1cc(-c2csc(-c3ccc(OCC)c(OC)c3)n2)nn1", + "Cc1noc(CNC(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)n1", + "c1cncc(-c2cn3nc(N4CCOC5(CCCCC5)C4)sc3n2)c1", + "CC(C)CNc1ccnc(NCc2csc(-c3ccccc3)n2)n1", + "Cc1ncsc1CN1CCCCC1c1nncn1-c1ccccc1", + "c1csc(C2CCN(CCNc3ncnc4cnccc34)CC2)c1", + "CCN1CCN(c2nc(Nc3ccccc3)c3nccnc3n2)CC1", + "Cc1nccn1-c1cc(NCc2ccnc(N3CCCC3)c2)ncn1", + "c1nc(C2CCC2)cc(N2CCN(c3ncnc4cc[nH]c34)CC2)n1", + "CN(C)c1cc(N2CCN(c3ncnc4ccccc34)CC2)ncn1", + "Cc1nc(C2CC2)cc(N2CCN(c3nccn4nccc34)CC2)n1", + "Cc1ccnc(N2CCN(c3nccn4nc(C5CC5)cc34)CC2)n1", + "Cc1ccc(NC(=O)C2CCCN(c3ncnc4c3cnn4C)C2)nc1", + "Cc1cnn(-c2cc(NCc3ccnc(N4CCOCC4)c3)ncn2)c1", + "O=C(CCNc1cnc2cnccn12)N1CCN(c2ccccn2)CC1", + "CN(CC1CN(c2ncnc3c2nnn3-c2ccccc2)C1)S(=O)(=O)C1CC1", + "CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3cnn4c(C)nnc4c3)CC2)cc1", + "CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4ccc(N)cc4)ncnc32)[C@H](O)[C@@H]1O", + "CSc1nc2c(c(N3CCN(c4ccn5nccc5n4)CC3)n1)CCC2", + "CCOc1ccc(CNC(=O)c2cc3c(s2)CCCC3)cc1", + "CCOc1ccc(NC(=O)C2(c3cccs3)CCCC2)cc1", + "COc1ccc(CNC(=O)C(C)Sc2ccc(C)cc2)cc1", + "Cc1ccccc1C(=O)N(Cc1cccs1)C1CCOCC1", + "O=C(C1CC=CCC1)N(CCc1cccs1)Cc1ccoc1", + "CN(C)CCOc1cccc2c1Sc1ccccc1CC2O", + "COC1(CNC(=O)c2cccc3ccccc23)CCSCC1", + "CCC(C(=O)NCCc1ccc(C(C)=O)s1)c1ccccc1", + "Cc1ccc(S(=O)(=O)N2CCc3ccccc3C2)c(C)c1C", + "Cc1ccccc1OCC(=O)N1CCC(c2ccsc2)CC1", + "COc1ccccc1C(=O)NCC1(c2ccsc2)CCCC1", + "CC(Oc1ccccc1)C(=O)N1CCC(c2ccsc2)CC1", + "O=C(O)CN(CCc1ccccc1)C(=O)C1CC2C=CC1C2", + "COc1ccc2ccccc2c1CCNC(=O)C1CC(O)C1", + "C=CCN(C(=O)CC1C=CS(=O)(=O)C1)C1CCc2ccccc21", + "CCOc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1C", + "CCOC(=O)c1sc(NC(=O)Cc2ccc(C)c(C)c2)cc1C", + "COc1cccc(C(=O)c2c(N)sc3c2CCC(C)C3)c1OC", + "CN(C)CCC1c2ccccc2C(O)c2ccccc2S1(=O)=O", + "CS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccsc2)C2CC2)cc1", + "Cc1ccc2c(CC(=O)N3CCCC(C(=O)O)C3)coc2c1C", + "CCOc1ccc2ccccc2c1C(=O)N1C[C@H](O)C[C@H](O)C1", + "O=C(NCC1(O)CCCCCC1)c1cc2ccccc2oc1=O", + "Cc1cccc2oc(C(=O)N3CC(C)(C)O[C@H]4COC[C@@H]43)cc12", + "COC1=C[C@]23CCCN2CCc2cc4c(cc2[C@@H]3[C@@H]1O)OCO4", + "CCCCc1ccc(NC(=O)c2cc(=O)c(OCC)co2)cc1", + "COc1ccc(CCC(=O)Nc2cc(OC)ccc2OC)cc1", + "COc1ccc(N2C(=O)C3CC(C)=C(C)CC3C2=O)c(OC)c1", + "COCCNC(=O)c1cccc(OCCOc2ccccc2)c1", + "COc1ccc(CCNC(=O)OCc2ccccc2)cc1OC", + "CCOCCOc1ccccc1C(=O)Nc1ccccc1OC", + "CCOc1ccc(C(=O)NCC(O)(c2ccco2)C2CC2)cc1", + "COC(=O)C1CCN(Cc2cc(=O)oc3cc(C)ccc23)CC1", + "CC1=C(C(=O)OC(C)C)C(c2ccco2)C2=C(CCCC2=O)N1", + "CCCn1c(C)c(C(=O)OCC)c(O)c(-c2ccccc2)c1=O", + "COc1ccc(C2(CNC(=O)c3ccco3)CCOCC2)cc1", + "COc1ccccc1C1(C(=O)NCc2ccco2)CCOCC1", + "CCOC(=O)c1ccc(NC(=O)CCc2ccc(CC)o2)cc1", + "COc1ccc(C(CCO)NC(=O)c2cc3c(s2)CCOC3)cc1", + "CS(=O)(=O)C1CCN(C(=O)Cc2coc3cc4c(cc23)CCC4)C1", + "CC(C)(C)C1CCc2c(sc(NC(=O)c3ccco3)c2C(=O)O)C1", + "COc1cc(C(=O)NCC2(c3cccs3)CC2)cc(OC)c1OC", + "CCOC(=O)c1c(NC(=O)c2ccoc2C)sc2c1CCCCC2", + "COc1cc(OC)cc(C(=O)N2CCC(Oc3ccsc3)CC2)c1", + "COc1cc(NC(=O)CSCc2ccccc2)cc(OC)c1OC", + "Cc1cc(C)c(C(=O)N2CC(S(=O)(=O)Cc3ccco3)C2)c(C)c1", + "Cc1ccc(CCS(=O)(=O)NC2CS(=O)(=O)Cc3ccccc32)cc1", + "Cc1cccc(S(=O)(=O)N2CCCC2CS(=O)(=O)c2ccccc2)c1", + "COc1cc2c(cc1OC)CN(C(C)c1ccc(C(=O)O)o1)CC2", + "COC1C=CC23c4cc5c(cc4COC2(O)CN(C)C3C1)OCO5", + "COc1cc(OC)c(OC)cc1CNCc1ccc2c(c1)OCO2", + "CC12CCC(C(=O)NCc3ccc4c(c3)OCO4)(OC1=O)C2(C)C", + "Cc1cccc(OCc2ccc(C(=O)N(C)C3CCS(=O)(=O)C3)o2)c1", + "Cc1ccc(Sc2ccccc2C2CCNCC2)cc1", + "CCOP(=O)(C(=O)c1c(C)cc(C)cc1C)c1ccccc1", + "COc1ccc(/C=C\\c2cc(OC)c(OC)c(OC)c2)cc1OP(=O)(O)O", + "O=C(CCc1cccc(Br)c1)N[C@@H]1CC(Cn2ccnc2)C[C@H]1O", + "CC(C)(C)OC(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1c1nc2ccc(Br)cc2[nH]1", + "COCCCN1CCc2[nH]c(SCc3cccc(Br)c3)nc(=O)c2C1", + "CCc1nc2sc(C(c3cccc(Br)c3)N3CCN(C)CC3)c(O)n2n1", + "CCN1CCCC1CNCc1ccc(-c2cc(Cl)ccc2Cl)o1", + "CC1(C#N)CCC(N[C@H]2CCO[C@@H]2c2ccc(Cl)c(F)c2)CC1", + "CC(C)(C)n1cc(C(=O)N2CCCC2Cc2c(F)cccc2Cl)nn1", + "CCc1ncnc(N2CCN(C(CO)c3ccc(Cl)cc3)CC2)c1F", + "Cn1nccc1C1CCCCN1C(=O)CCc1cccc(Cl)c1", + "Clc1cnc(OC2CCN(CCCc3ccccc3)CC2)nc1", + "CC(Oc1ccccc1Cl)C(=O)N1CCC(c2ccnn2C)CC1", + "COc1cccc(Cn2cnc3c2CCNC32CCOCC2)c1Cl", + "Cc1cnn(CC2CN(C(=O)C(C)(C)Oc3ccc(Cl)cc3)C2)c1", + "CCC(NC(=O)Cc1c(C)nn(C)c1C)(C(=O)O)c1ccc(Cl)cc1", + "Cc1[nH]c(C(=O)NCc2ccccc2Cl)c(C)c1S(=O)(=O)N1CCCC1", + "COC(=O)c1ccc(OCCN2CCCC(c3nnc(C)s3)C2)c(Cl)c1", + "COc1cc(CNC(=O)c2n[nH]c3c2C[C@H](C)O[C@@H]3C)cc(Cl)c1OC", + "COc1ccc(Cl)c2sc(N(CCCN(C)C)C(=O)C3=COCCO3)nc12", + "COc1ccc(NS(=O)(=O)c2cc3n(c2)CCCN(C(C)C)C3=O)cc1Cl", + "COC(=O)CC[C@H](NC(=O)NCCc1c[nH]c2ccc(Cl)cc12)C(=O)OC", + "Cc1sc(C(C)NC(=O)C2CCCCN2)nc1-c1ccc(Cl)cc1", + "CC(=O)Nc1c(C(=O)N2CCN(CCO)CC2)cnn1-c1ccccc1Cl", + "CC(C)n1cnc(S(=O)(=O)N(C)C2CN(Cc3noc4ccc(Cl)cc34)C2)c1", + "O=S(=O)(c1ccc(Cl)cc1)N1CCN(c2ccc(N3CCOCC3)nn2)CC1", + "COc1cccc([C@@H](C)NCCCc2ccccc2Cl)c1", + "CN(C)CCOC(C)(c1ccccc1)c1ccc(Cl)cc1", + "Clc1ccc(OCCCN2CCCCC2)c2ccccc12", + "CCC(NC[C@H](O)c1ccc(Cl)cc1)c1ccc(OC)cc1", + "CC12CCC(C(=O)NCc3ccccc3Cl)(CC1=O)C2(C)C", + "Cc1c(Cl)cccc1NC(=O)C12CCC(C)(C(=O)C1)C2(C)C", + "Cc1ccc(NC(=O)C23CCC(C)(C(=O)C2)C3(C)C)cc1Cl", + "O=C(Cc1ccc(F)cc1F)N1CC(N2CC3CCCC3C2)C1", + "COc1ccc(C(=O)N2CCC(NC(=O)C3CC3)CC2)cc1OC(F)F", + "Cc1nc(C(F)F)cc(N2CCN(c3cccc(C)c3C)CC2)n1", + "CN(C(=O)c1ccnn1CC(F)F)C1CCCN(c2ccccc2)C1", + "Cc1cc(C)cc(C2CCN(C(=O)Nc3cnn(CC(F)F)c3)C2)c1", + "Cc1ccccc1C1CCN(C(=O)Nc2ccn(CC(F)F)n2)CC1", + "C=C1CCN([C@H](C)[C@](O)(Cn2cncn2)c2ccc(F)cc2F)CC1", + "C[C@@H](Oc1cc(NS(=O)(=O)N2CCC2)nc(SCc2cccc(F)c2F)n1)[C@@H](O)CO", + "O=C(CCC1CCNC1)NC1CC(=O)N(c2cccc(C(F)(F)F)c2)C1", + "O=C(NC1CC1)C1CCCN1C(=O)NCCc1ccc(OC(F)(F)F)cc1", + "CCn1c(=O)c2c(C)c(C(=O)N3CCC(O)CC3)sc2n(CCC(F)(F)F)c1=O", + "CC(NC1CCCC1c1cccc(C(F)(F)F)c1)c1nnnn1C1CC1", + "CN(C)c1ccnc(N2CCN(Cc3ccccc3C(F)(F)F)CC2)n1", + "Cc1nn(C)cc1CN1CCC2CN(c3ccc(C(F)(F)F)cn3)CC21", + "Cc1cnc(C(=O)N2CCn3c(C(F)(F)F)nc(C4CCN(C)CC4)c3C2)o1", + "CC(C)c1nnc([C@]23CC[C@H]2CCN3C(=O)c2ccn(CCC(F)(F)F)n2)o1", + "CC(C)n1cnc(S(=O)(=O)N2CCC3CN(c4ccc(C(F)(F)F)cn4)CC32)c1", + "Cn1cc(CCC(=O)N2CCCC2Cc2cccc(F)c2)cn1", + "Cc1n[nH]c(C)c1CC(=O)N1CCC(c2ccccc2F)CC1", + "CCCCC(=O)N1CCCn2nc(-c3ccc(F)cc3)cc2C1", + "Cc1ccc(C)c(CN2CCC(Oc3ncc(F)cn3)CC2)c1", + "Cn1ccc(CN2CCN(Cc3cccc(F)c3)CC2)cc1=O", + "O=C(CCc1cnc[nH]1)N1CCC(O)(Cc2ccccc2F)CC1", + "COc1ccc(CC(=O)N2CCCC2c2c(C)n[nH]c2C)cc1F", + "COc1cc(OC)cc(N2CCCN(c3cccc(F)n3)CC2)c1", + "N#CC1CCC(N2CCN(C(=O)COc3ccc(F)cc3)CC2)C1", + "CCn1cc(C2CCN(C(C(=O)O)c3ccccc3F)CC2)cn1", + "COc1ccc2c(NC3CCOC4(CCCC4)C3)ncnc2c1F", + "CC(C)NC(=O)C1CC(=O)N(CCc2c[nH]c3ccc(F)cc23)C1", + "CC(C)c1noc(C2(NC(=O)c3ccccc3F)CCCCC2)n1", + "Cc1c(C(C)NC(=O)C2(O)CCOCC2)cnn1-c1ccc(F)cc1", + "COCCn1ccc(C(=O)N2CCO[C@H](c3cccc(F)c3)[C@H]2C)n1", + "O=C(CCOc1ccccc1F)N[C@@H]1CC(Cn2ccnc2)C[C@H]1O", + "CC(=O)NC(Cc1c[nH]c2cc(F)ccc12)C(=O)N1CCC(CO)C1", + "CCn1cc(C(=O)O)c(=O)c2c(N)c(F)c(NC3CCCCC3)cc21", + "CCOCC(=O)N1CCCC(Cc2nc(-c3ccccc3F)no2)C1", + "Cn1cc(C2CS(=O)(=O)CCCN2C(=O)CCc2ccccc2F)cn1", + "CO[C@H]1C[C@@H](C(=O)N2CCCC2)N(S(=O)(=O)Cc2cc(C#N)ccc2F)C1", + "Cc1oc(C2CCN(S(=O)(=O)c3ccccc3F)CC2)nc1C(=O)N(C)C", + "O=C(NCCN1CCC(c2cccs2)CC1)Nc1ccccc1F", + "CN(CC(=O)NCCC1=CCCCC1)c1nc2c(F)cccc2s1", + "Cc1ccc(N2CCCC(NC(=O)NCc3cccc(F)c3)C2)nn1", + "Cc1cc(-c2noc(C(C)Nc3cnn(C(C)(C)C)c3)n2)ccc1F", + "Fc1cncnc1N1CCC(COc2cc(C3CCC3)ncn2)CC1", + "Cc1nc(N2CCN(C)CC2)nc(C)c1NC(=O)c1cccc(F)c1", + "Cc1ccc(NC(=O)Nc2c(C)nc(N3CCCC3)nc2C)cc1F", + "O=S(=O)(N1CCCC1)N1CCN(c2ncnc(-c3ccccc3)c2F)CC1", + "CC(C)(C)n1ncc2c(=O)[nH]c(NCC(O)COc3ccc(F)cc3)nc21", + "COCC(=O)N1CCN(C(=O)NCc2ccc(-n3ccnc3)c(F)c2)CC1", + "CN(C1CN(c2ccc(-c3ccc(F)cc3)nn2)C1)S(=O)(=O)N1CCOCC1", + "O=C(O)CCN(CC1CCCO1)C(=O)C1CCc2cc(F)ccc21", + "COc1ccc([C@@H]2CN(Cc3ccccc3)C[C@H]2N)cc1", + "Cc1noc(C)c1CNC(=O)CC1CCCc2ccccc21", + "Cc1ccc(C(=O)N2CCC(NCc3ccco3)CC2)cc1", + "O=C(NCC1CCOC2(CCC2)C1)c1cc2ccccn2c1", + "O=c1ccccn1CC1(O)CCN(Cc2ccccc2)CC1", + "CC(C)C[C@H](N)C(=O)Nc1ccc(Oc2ccccc2)cc1", + "Cc1[nH]c2ccccc2c1C(=O)N1CCCC(CCC(=O)O)C1", + "Cn1c(=O)cc(C(=O)NC2CCOC(C)(C)C2)c2ccccc21", + "CCc1noc(CC)c1CC(=O)N1c2ccccc2OCC1C", + "COc1c(C(=O)N2CCOCC2CC2CC2)[nH]c2ccccc12", + "CCc1ccc2occ(C(=O)N3CCCCC3C(=O)NC)c2c1", + "CCOc1ccc(Oc2ccc(NC(=O)C(C)CN)cc2)cc1", + "CCCN(Cc1nc(C(=O)O)co1)C1CCc2ccccc2C1", + "Cc1nc(=O)c(-c2ccccc2)c(C)n1CCCCCC(=O)O", + "Cc1ccc2c(CN3CCC(C(N)=O)CC3)cc(=O)oc2c1C", + "N#CCCN(Cc1ccccc1)C(=O)C1CCCCC1C(=O)O", + "COCCOc1cc(C(=O)NCCCc2ccccc2)ccn1", + "COc1cccc(-c2cc(CC(=O)N3CCCCC3C)no2)c1", + "O=C(Cn1ccc2ccccc21)NC1CCC2OCCOC2C1", + "Cc1ccc(C(CNC(=O)c2ccco2)N2CCOCC2)cc1", + "COc1cccc(CCC(=O)N(C)Cc2cccnc2OC)c1", + "COC(=O)c1cn(CC(=O)N2CCCCCC2)c2ccccc12", + "Cc1noc(C)c1CC(=O)N(C)CC1Cc2ccccc2CO1", + "COc1ccccc1C(CNC(=O)Nc1cccc(C)c1)OC", + "CCOc1ccc(NC(=O)NCC(C)(O)c2ccccc2)cc1", + "COc1cccc(CN2CC(Oc3ccnc(C)c3)C2)c1OC", + "COCCOc1cc(C(=O)Nc2ccccc2C(C)C)ccn1", + "CN(C(=O)CCN1C(=O)c2ccccc2C1=O)C1CCCCC1", + "O=C(NCC1(N2CCOCC2)CCC1)c1cc2ccccc2o1", + "COC1CCN(c2ccc(C(=O)NCc3ccco3)cc2)CC1", + "COc1ccc(NC(=O)COc2ccc(C(C)(C)C)cc2)cn1", + "Cc1ccc(C)c(C(C)N(C)C(=O)c2ccc(S(C)(=O)=O)nc2)c1", + "CC(=O)OCC1C(=O)CC2CCCC1N2C(=S)Nc1ccccc1", + "Cc1ccc(N=C2SC(CC(=O)O)C(=O)N2C2CCCCC2)cc1", + "COc1cccc2c(SCC(=O)N3CC(C)OC(C)C3)nccc12", + "Cc1ccc(CNC(=O)CN(Cc2ccccc2)S(C)(=O)=O)cc1", + "CN(Cc1ccccc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O", + "Cc1ccc(C)c(S(=O)(=O)NCC(=O)NCCc2ccccc2)c1", + "Cc1ccc(S(=O)(=O)NCCC(=O)Nc2c(C)cccc2C)cc1", + "Cc1ccc(S(=O)(=O)N2CCCC(Oc3ccncc3)C2)c(C)c1", + "CCC(C(=O)NCCc1ccc(S(N)(=O)=O)cc1)c1ccccc1", + "CCOc1ccc(/C=N/NC(=O)c2csc(C)c2C)c(OCC)c1", + "O=C(NCc1coc2ccccc12)N1CCOC2(CCCOC2)C1", + "CCC(CC)(NC(=O)Cn1ccc2ccccc2c1=O)C(=O)OC", + "COC(=O)c1cc2cc(NC(=O)CCC3CCNCC3)ccc2o1", + "Cc1ccc(CC(=O)N2CCN(C(=O)C3CC3C(=O)O)CC2)cc1", + "CC(=O)c1cn(CC(=O)N[C@@H](CC(C)C)C(=O)O)c2ccccc12", + "CC(=O)C1=C(O)C(=O)N(CCN2CCOCC2)C1c1ccccc1", + "CC(=O)N1CC2(C1)C(C(=O)N1CCc3ccccc3C1)CCS2(=O)=O", + "COC(=O)[C@H](CCSC)NC(=O)Cn1cc(C(C)=O)c2ccccc21", + "CSCC[C@H](NC(=O)CCn1cc(C(C)=O)c2ccccc21)C(=O)O", + "COc1ccccc1-c1nc(CC(=O)N[C@@H](CC(C)C)C(=O)O)cs1", + "O=C(C1CCCCC1)N1CCCC1c1nc2ccccc2s1", + "Cc1ccccc1NC(=O)CN1CCC(c2cccs2)CC1", + "CN(C)c1cccc(C(=O)N2CCC(c3ccsc3)CC2)c1", + "CN(C)Cc1sc2c(c1NC(=O)c1ccccc1)CCCC2", + "O=C(CN1CCC(c2cccs2)CC1)NCc1ccccc1", + "Cc1cccc(CC(=O)NC2CCN(Cc3ccsc3)C2)c1", + "CCCCOc1ccc(NC(=S)Nc2ccc(C)cc2)cc1", + "Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1", + "CC(CN(C)C)CN1c2ccccc2Sc2ccccc21", + "O=C(c1ccnc2nc(CC3CC3)[nH]c12)N1CCOCC12CCC2", + "O=C(N[C@@H]1CC(Cn2cccn2)C[C@H]1O)c1ccnc2c1CCC2", + "Cc1ccc2c(=O)c(C(=O)N3CCC(N4CCCC4)C3)c[nH]c2n1", + "CCOc1cccc(NC(=O)NC2CCN(c3ccccn3)C2)c1", + "Cn1c(C2CCCN2C(=O)[C@H]2CCCC(=O)N2)nc2ccccc21", + "CNc1nc(C)cc(C(=O)N2CCCCc3c(OC)cccc32)n1", + "CCn1c(NC(=O)CCC2CCOCC2)nc2cc(C#N)ccc21", + "CC(C)n1nccc1C(=O)N[C@H]1CCC(=O)N[C@@H]1c1ccccc1", + "Cc1cc(C(=O)N2CCC(NC(=O)c3ccccc3C)CC2)n[nH]1", + "CCc1cc(NC(=O)N2CCCC(C(N)=O)C2)c2ccccc2n1", + "CC(=O)N1CCN(c2nc(C)cc(OCc3ccccc3)n2)CC1", + "CC1(C)CN(C(=O)NCc2nc(C3CC3)no2)C1c1ccccc1", + "Cc1ccccc1CN(C)C(=O)c1ccnc(N2CCOCC2)n1", + "CCc1nocc1CN(C)C(C)c1nnc(-c2cccc(C)c2)o1", + "CC(C)c1nccc(N2CCN(C(=O)c3cccc(O)c3)CC2)n1", + "CCc1nn(C)cc1C(=O)N[C@H]1CCC(=O)N[C@@H]1c1ccccc1", + "CN(C)C(=O)c1ccnc(NC(=O)NC(C)(C)c2ccccc2)c1", + "CNc1ccc(C(=O)NCc2cccc(N3CCOCC3)c2)cn1", + "Cc1cc(C(=O)N2CCCC(C(=O)NC3CC3)C2)c2[nH]ncc2c1", + "COC1(C)CCN(C(=O)c2cccc(Nc3cnccn3)c2)CC1", + "Cc1cccc(-c2nc(C(=O)N3CC(=O)N(C)C(C)C3)c(C)[nH]2)c1", + "O=C(c1ccc2c(c1)CCCC2)N1CCCCC1c1nc(=O)[nH][nH]1", + "NC(=O)c1cnc2[nH]ccc2c1NC1[C@@H]2CC3C[C@H]1CC(O)(C3)C2", + "CC(=O)c1c(C)nn2c3ccccc3n(CCN3CCOCC3)c12", + "CCCN1C(=O)CCc2cc(NC(=O)c3ccn(CC)n3)ccc21", + "CCCCOc1ccc(C(=O)NCCn2ccn3nccc23)cc1", + "CCC(=O)Nc1nn(CC(C)C)c2nc3ccc(OC)cc3cc12", + "O=C(C1CN(c2cnc3ccccc3n2)CCO1)N1CCCCC1", + "Cc1cccc(OC(C)C(=O)Nc2cc(N3CCCC3)ncn2)c1", + "Cc1ccc(-c2nc(C#N)c(NCCCN3CCOCC3)o2)cc1", + "O=C(NCc1ccco1)C1CCCN(c2cc3c(nn2)CCC3)C1", + "O=C(CCc1ccccc1)NCc1nccc(N2CCOCC2)n1", + "CCc1nc(C#N)c(NCC(c2ccccc2)N2CCOCC2)o1", + "Cc1ccc(NC(=O)N2CCCC(COc3ncccn3)C2)cc1", + "Cc1ccc(C)n1CCC(=O)Nc1ccc2c(c1)nc(CO)n2C", + "Cc1noc(C)c1CN1CCC(COc2cc(C#N)ccn2)CC1", + "O=C(CC1CCCC1)N1CCC(c2nc(-c3ccncc3)no2)C1", + "COc1ncccc1C(=O)N1C2CCC1CC(n1cc(C)cn1)C2", + "Cc1cc(C)nc(OC2CCC(NC(=O)c3cccnc3)CC2)n1", + "COc1cccc(CC(=O)N(C)C2CN(c3ccc(C)nn3)C2)c1", + "COc1cc(NC2CCN(C(=O)c3cccc(C)c3)CC2)ncn1", + "CC(C)CCn1ccc2c(OCC(=O)Nc3ncc[nH]3)cccc21", + "COc1cccc(C(=O)NCc2nc(C)cc(N3CCCC3)n2)c1", + "COc1cccc(Cn2nc(C)c3cnn(C(C)(C)C)c3c2=O)c1", + "CC(=O)Nc1ccc(C(=O)N2CCCC(c3cnn(C)c3)C2)cc1", + "O=C(NC1CCN(C2CCOCC2)C1)c1ccc2nccnc2c1", + "Cc1ncnc(OCC2CCN(C(=O)c3ccncc3)CC2)c1C", + "Cc1cccc(-c2nnc(C)c(N3CCC4(CC3)OCCO4)n2)c1", + "Cc1ccnc(N2CC3CN(C(=O)c4cc(C)oc4C)CC3C2)n1", + "O=C(c1ccc(-c2n[nH]c(C3CC3)n2)cc1)N1CCOCC1CCO", + "CCN(c1ccc(NC(=O)c2cnc(C(=O)OC)cn2)cc1)C(C)C", + "COc1ccc(Cn2ccc(NC(=O)C3(C)CCC(=O)NC3)n2)cc1", + "COc1ccc(-n2ccc(C(=O)NC3(C(N)=O)CCCCC3)n2)cc1", + "Cc1cc(C)cc(NC(=O)CN2CCC(c3cc(=O)[nH]c(=O)[nH]3)C2)c1", + "CCOC(=O)c1ccc(NC(=O)N2CCC(c3cnn(C)c3)C2)cc1", + "O=C(N[C@@H]1CC(Cn2cccn2)C[C@H]1O)c1cnc2c(c1)CCCO2", + "COc1ccccc1N1CCC(NC(=O)c2ccc(=O)n(C)n2)CC1", + "CC(C)Oc1ccc(NC(=O)c2cc(C3CC3)n(C)n2)cc1C(N)=O", + "COCCn1cc(CNC(=O)[C@@H]2Cc3ccccc3N2C(C)=O)cn1", + "COc1ccc(OC)c(CNC(=O)c2ccnc(N3CCCC3)n2)c1", + "COc1ccc2[nH]cc(CC(=O)N3CC[C@H]4[C@@H](C3)NC(=O)N4C)c2c1", + "Cc1cc(=O)n(CC(=O)N(C)c2ccccc2)c(N2CCOCC2)n1", + "CC(=O)Nc1ccc(C(=O)Nc2cnn(CC3CCOCC3)c2)cc1", + "CCOc1ccc(NC(=O)N2CCCC(Oc3ncccn3)C2)cc1", + "Cc1onc(-c2ccccc2)c1C(=O)NNC(=O)NC1CCCCC1", + "COc1ccc(CNC(=O)N2CCCC(Oc3cnccn3)C2)cc1", + "CC(C)Oc1ccc(C(=O)Nc2nn(C)c3c2C(C)CC(=O)N3)cc1", + "Cc1cc(C)nc(OC2CCCN(C(=O)c3cc(C4CC4)on3)C2)n1", + "Cc1ccccc1OCc1nc(C#N)c(NCCN2CCOCC2)o1", + "CCOc1ccc(CNC(=O)C(C)n2nc3c(cc2=O)CCC3)cn1", + "CCOCC(=O)N1CCN(c2cc(=O)[nH]nc2-c2ccccc2)CC1", + "COc1cc(OC)cc(C(=O)N(C)C2CN(c3ccc(C)nn3)C2)c1", + "COc1cc(OC)cc(C(=O)NCc2ccnc(N3CCCC3)n2)c1", + "CN1C(=O)NC2(CCN(CC(=O)N3CCc4ccccc43)CC2)C1=O", + "Cc1cccc(OCC2CCCN(C(=O)Cn3ncccc3=O)C2)n1", + "CCOc1cc(CNC(=O)C(C)n2nc(C3CC3)ccc2=O)ccn1", + "CC/C(=N\\NC(=O)Cc1cccn1C)c1ccc(OCC(N)=O)cc1", + "CC(Oc1ccccc1)C(=O)NCc1nccc(N2CCOCC2)n1", + "CC(C)(C)OC(=O)N1CC(Cn2nc(-c3cccnc3)ccc2=O)C1", + "COc1cc(C)c(Sc2cnc(N)s2)cc1C(=O)N1CCN(C(C)=O)CC1", + "CCC1(CC)NC(=O)N(CC(=O)Nc2ccc3c(c2)C(=O)NCC3)C1=O", + "COc1ccccc1N1CCC(NC(=O)c2cn(C)c(=O)[nH]c2=O)CC1", + "O=C(O)CCC1CCCN(C(=O)CCn2nnc3ccccc3c2=O)C1", + "CCn1c(N)c(C(=O)NC)c(=O)c2ccc(C#C[C@@](C)(O)COC)nc21", + "COc1ccc(CC(=O)Nc2cc(N3CCOCC3)ncn2)cc1OC", + "COc1cccc(CC(=O)Nc2cnn(C)c(=O)c2N2CCOCC2)c1", + "Cc1noc(C)c1S(=O)(=O)N(Cc1ccco1)Cc1nn(C)c2c1CCC2", + "COc1ccccc1-c1nc(CC(=O)N[C@H](CCCNC(N)=O)C(=O)O)cs1", + "Cn1cc(S(=O)(=O)N2CCOCC2)cc1C(=O)NS(=O)(=O)N1CCc2ccccc21", + "O=C(C1CC1)N1CCCN(c2nnc(Cc3ccccc3)s2)CC1", + "Cc1ccc(-n2cnnc2SCC(=O)N2CCC(C3CC3)C2)cc1", + "CCOCCSc1nnc(C)c2cnn(-c3ccc(C)c(C)c3)c12", + "CC(C)c1cc(C(=O)NCCn2cc(-c3ccccc3)nn2)n(C)n1", + "Cc1nn(C)c(C)c1CCC(=O)NCc1ccc(-n2ccnc2)nc1", + "COC1CCN(c2nnc(-c3cc(-c4ccccc4)n[nH]3)n2C)CC1", + "CC(C)(C)n1ncc2c(=O)[nH]c(N3CCC(c4ccccn4)C3)nc21", + "O[C@H]1CC(Cn2cccn2)C[C@@H]1NCc1ccc(-n2ccnn2)cc1", + "COCCn1cc(CNc2nc(-c3cccnc3)nc(C)c2C)cn1", + "COc1cccc(N2CCCC(Nc3ncnc4c3cnn4C)C2)c1", + "Cc1c(C(=O)NCCn2cc(-c3ccccc3)nn2)cnn1C(C)C", + "CC[C@@H](N)CNc1ccnc(-c2cc(-c3cnn(C)c3)ccc2O)n1", + "Cc1cncnc1N1CCN(C(=O)c2cc3c(nn2)CCCC3)CC1", + "COc1ccc(-c2nnc3n2CCN(Cc2cn(C)nc2C)C3)cc1", + "Cc1cccc(Nc2nc3nonc3nc2N2CCC(C)CC2)c1C", + "Cc1cccc(OCC2CCCN(c3ncnc4c3ncn4C)C2)n1", + "N#Cc1ccnc(OCC2CCCN(Cc3nnc4n3CCC4)C2)c1", + "CC(C)CC(C(=O)Nc1ccccc1-c1nnn(C)n1)n1cccc1", + "Cc1nc(C)c(C)c(OCC2CCN(c3nccc(C#N)n3)CC2)n1", + "Cc1cccnc1OCC1CCN(c2ncnc3c2cnn3C)CC1", + "Cn1ccc(C(=O)N2CC3CN(c4ccc(C5CC5)nn4)CC3C2)n1", + "CN(C(=O)c1cc(C2CC2)[nH]n1)C1CN(c2cc3c(nn2)CCC3)C1", + "Cc1nnnn1-c1cccc(NC(=O)C(CC(C)C)n2cccc2)c1", + "Cc1cnccc1OCC1CCN(c2ncnc3c2ncn3C)CC1", + "CC(=O)N[C@@H](CC(C)C)c1nc(Cc2nncn2-c2ccccc2)no1", + "O=C(c1cnc(NCc2cnccn2)nc1)N1CCC2(CCOCC2)C1", + "Cc1csc(-c2cc(S(=O)(=O)N3CCN(c4ncccn4)CC3)c(C)n2C)n1", + "CCC1(CC)NC(=O)N(CC(=O)NCc2ccnc(-n3ccnc3)c2)C1=O", + "CC(C)(C)OC(=O)N1CCN(c2ccc3nnc(-c4ccco4)n3n2)CC1", + "Nc1ccc(CCNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1", + "Cc1cc(C)n2nc(C)c(C(=O)NC3CCN(c4nccs4)CC3)c2n1", + "CC(C)(C)c1[nH]ncc1C(=O)N1CCN(c2ncnc3sccc23)CC1", + "c1nnc(N2CCCCC2)c2c1Sc1c(cnnc1N1CCCCC1)S2", + "O=C(CN1CCOCC1)N1CCN(c2nc3ccccc3n3nnnc23)CC1", + "CCOc1ccc(NC(=O)N2CCN(c3ncnc4c3nnn4C)CC2)cc1", + "Cc1ccc(/C=C2\\C(=O)C3(C)CCC2C3(C)C)cc1", + "COc1ccc(CCc2cc(OC)c(OC)c(OC)c2)cc1O", + "COc1ccc(CCc2cc(OC)c(O)c(OC)c2)cc1OC", + "COc1cc(OC)c2c(=O)cc(CC(O)CCCCC(=O)O)oc2c1", + "Cn1c(C(=O)N2CCN(S(=O)(=O)N3CCCC3)CC2)c(Br)c2ccccc21", + "CCn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1C1CCCCC1", + "CC(C)Cn1cc(NC(=O)N2CCN(c3ccc(F)cc3Cl)CC2)cn1", + "O=C(C1CC2CCC1C2)N1CCN(c2cccc(Cl)c2)CC1", + "CC1(C(=O)N2CCC(c3cccc(Cl)c3)CC2)CCC(=O)NC1", + "O=C1CCC(C(=O)NCC2(c3ccc(Cl)cc3)CCCCC2)N1", + "O=C(C1CC=CCC1)N1CCC(COc2ccncc2Cl)CC1", + "CC1CCC(NC(=O)C2CC(=O)N(c3ccc(Cl)cc3)C2)CC1", + "Cc1ccc(N2CC(C(=O)NC3CCCCC3)CC2=O)cc1Cl", + "Cc1nc(N2CC(N3CC4CCCC4C3)C2)c(C#N)c(C)c1Cl", + "Cn1nc2c(c1CN1CCN(c3ccccc3Cl)CC1)CCC2", + "Clc1cnc2nc(NC3CCN(CC4CCOC4)CC3)ccc2c1", + "Cc1c(Cl)c(CN2CCC(NC(=O)c3ccccc3)CC2)nn1C", + "CC(C)(C)c1ccc(=O)n(C2CCN(c3ccncc3Cl)CC2)n1", + "CC(C)c1nc(=O)cc(CN2CCN(c3ccccc3Cl)CC2)[nH]1", + "CCc1nnc(CNc2ccc(C(=O)N3CCCCC3C)c(Cl)c2)o1", + "CC(C)CC(=O)N1CCC(NC(=O)c2cc3cc(Cl)ccn3n2)CC1", + "CCN1CCc2nc(NC(=O)C3CCN(S(=O)(=O)c4ccc(Cl)s4)CC3)sc2C1", + "COc1ccc(Cl)cc1Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1", + "O=C(NCC1Cc2ccccc2CN1)N1CCC2(CC1)CC2(F)F", + "C[C@H](Nc1cc(NS(=O)(=O)N2CCC2)nc(SCc2cccc(F)c2F)n1)[C@@H](O)CO", + "C[C@H]1COCCN1c1nc(-c2cnc(N)cc2C(F)F)nc(N2CCOCC2)n1", + "O=C(c1ccc(OC(F)(F)F)cc1)N1CCCN(C2CCSCC2)CC1", + "CNC(=O)CS(=O)(=O)C1CCN(C(=O)CCc2ccc(C(F)(F)F)cc2)CC1", + "CCOC(=O)C1C(c2cc(OC)c(OC)c(OC)c2)NC(=O)N(C)C1(O)C(F)(F)F", + "CC[C@H](C)C(=O)N1CCC(NC(=O)Nc2ccc(OC(F)(F)F)c(F)c2)CC1", + "CCc1ncnc(N2CC3CN(C4CCN(CC(F)(F)F)C4=O)CC3C2)c1F", + "CN(C)[C@H]1CCCC[C@@H]1NC(=S)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1", + "O=C(NCC1(c2ccc(F)cc2)CC1)[C@]12CNC[C@H]1CCOC2", + "CC1(C)CC1C(=O)N1CCCN(C(=O)c2ccc(F)cc2)CC1", + "Cc1cccc(F)c1CNC(=O)C1CC(=O)N(C2CCCC2)C1", + "CC1(C(=O)NC2CCN(Cc3ccc(F)cc3)C2=O)CCCOC1", + "CS(=O)(=O)CC1CCCN(C(=O)C2CC(=O)N(c3cccc(F)c3)C2)C1", + "CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)CF", + "CN(C)CCN(C)Cc1ccccc1Sc1ccccc1F", + "Fc1cccc2c1CCC2n1cc(CNC2CCCCC2)nn1", + "Cc1cnc(N(C)C2CCCN(Cc3ccccc3F)C2)nc1", + "CC1CN(C(=O)NCCc2cn(C)c3cc(F)ccc23)CC(=O)N1C", + "Cc1nc2cc(F)cc(C(=O)NC(C)CN3CCOCC3)c2nc1C", + "CCCc1c(NC(=O)N2CCC(O)CC2)cnn1-c1cccc(F)c1", + "CCOC(=O)C1CCN(Cc2nnn(-c3ccc(F)cc3)c2C)CC1", + "CC(C)(C)C(=O)N1CCN(Cc2noc(-c3ccc(F)cc3)n2)CC1", + "Cc1cc(S(=O)(=O)NCCOc2cc(N3CCCCC3)ncn2)ccc1F", + "Cc1nc(N2CCN(C(=O)c3ccc(COC(C)C)o3)CC2)[nH]c(=O)c1F", + "CCc1ncnc(N2CC[C@H]3CN(C(=O)c4ccnn4C)C[C@H]3C2)c1F", + "c1ccc2c(c1)CCC2c1noc(CCC2CCCNC2)n1", + "c1ccc(-c2nnc3n2CCCCC3C2CCOCC2)cc1", + "Cc1ccc(C)c(C(=O)NCC2CCCn3cc(C)nc32)c1", + "Cc1ccc(C2CCCCN2C(=O)Cc2ccn(C)n2)cc1", + "COc1ccc(OC2CCN(c3ncc(C)c(C)n3)CC2)cc1", + "COc1ccc(C2CCCN2C(=O)Cc2c(C)n[nH]c2C)cc1", + "Cn1cc(C(=O)N2CC(CO)c3ccccc32)c(C(C)(C)C)n1", + "CN(CCC1CCCCC1)C(=O)c1cc(-c2cccnc2)on1", + "Cc1cc(C)n(Cc2ccc(C(=O)N3CCC(CO)C3)cc2)n1", + "CCC(CC)n1ccc(C(=O)N[C@H]2c3ccccc3C[C@H]2O)n1", + "COc1ccc2c(c1)C(C(=O)NC(C)c1cn(C)nc1C)CC2", + "Cc1nc(C2(NC(=O)CC(C)c3ccccc3)CCCC2)no1", + "COc1c(C)cc(CN(C)C(=O)c2n[nH]c3c2CCC3)cc1C", + "COc1ccc(C2CCN(C(=O)Cc3c(C)n[nH]c3C)C2)cc1", + "Cc1n[nH]c(C)c1CC(=O)NC1CC(C)(C)Oc2ccccc21", + "CCn1nc(C(C)C)cc1C(=O)N1CCc2ccc(O)cc2C1", + "COc1cccc(CC(=O)Nc2cnn(C3CCCC3)c2C)c1", + "c1ccc(-c2cc(CN3CCOC4(CCCOC4)C3)[nH]n2)cc1", + "Cn1nc(C(C)(C)C)cc1C(=O)N1CC(CO)c2ccccc21", + "COC1CCN(C(=O)NCCc2cccc3cccnc23)CC1", + "CCn1nc(C)c(C(=O)NC2COc3c2ccc(C)c3C)c1C", + "Cc1cc(C)c(NC(=O)N2CCCC2c2cc(C)no2)c(C)c1", + "CC(NC(=O)c1cc2ccccn2c1)C(=O)N1CCCCC1C", + "Cc1cc(C)c2ccnc(N3C[C@H](CC(N)=O)[C@@H](O)C3)c2c1C", + "COc1ccc(C2CCCN2c2nc(C)cc(C)n2)c(OC)c1", + "CCc1[nH]c(=O)c(C(=O)N2CCCC2c2cccn2C)cc1C", + "CN1CCC(COc2cnc(-c3cccc(CO)c3)nc2)CC1", + "CCC(CC)C(=O)Nc1nonc1-c1ccc2c(c1)CCCC2", + "COC1CCN(c2ccc(C(=O)NCCn3cccc3)cc2)C1", + "Cc1cccc(CNC(=O)c2ccc(=O)n(CCN(C)C)c2)c1", + "COCc1cc(=O)n(Cc2ccccc2C)c(N2CCCC2)n1", + "O=C(CC1(n2cccc2)CCOCC1)NCCc1ccccn1", + "CCOC(=O)c1nc(NC2CCCCCC2)c2ccccc2n1", + "CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccccc2)[nH]1", + "COc1ccccc1N1CCN(Cc2cc(C3CC3)on2)CC1", + "CCOC(=O)c1nc2ccccc2nc1NC1CCC(C)CC1", + "CCOC(=O)c1nc(N(C)C2CCCCC2)c2ccccc2n1", + "COc1ccc(-c2cc(=O)n(CCN3CCCCC3)cn2)cc1", + "CC(C)(C)OC(=O)N1C[C@H]2C[C@@H]1C(C#N)N2Cc1ccccc1", + "CC(=O)c1ccc(NC(=O)C(C)Cn2nc(C)c(C)c2C)cc1", + "CC(C)CCC(=O)NCCNC(=O)c1ccc2ccccc2n1", + "CCOc1ncccc1CN(C)C(=O)NCCc1ccccc1", + "COCCC1CCN(C(=O)c2cc(-c3ccccc3)n[nH]2)CC1", + "Cc1ccccc1Cn1nc(C)c(NC(=O)C2CCCO2)c1C", + "Cc1noc(C2(NC(=O)Cc3ccccc3C)CCCCC2)n1", + "COc1ccc(C(O)CN2CCN(c3ccccn3)CC2)cc1", + "CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1C(C#N)N2Cc1ccccc1", + "COc1ccc(CC(=O)N2CCCC(c3cnn(C)c3)C2)cc1", + "COc1ccc(C(=O)N2CCN(Cc3cccn3C)CC2)cc1", + "COc1ccc(CCNc2nc(C)nc3c2CCC3)cc1OC", + "COCC1CCN(C(=O)NCc2ccc(-c3csc(C)n3)cc2)C1", + "O=S(=O)(CCC1CC1)N1CCCC1c1ncc(-c2ccccc2)[nH]1", + "Cc1oc(-c2ccsc2)nc1CN1CCC(N2CCCC2=O)CC1", + "O=C1NC(C2CC2)(C2CC2)C(=O)N1Cc1csc(C2CCCC2)n1", + "CC(=O)N(C)C1CCN(C(=O)NCc2csc3ccccc23)CC1", + "Cc1ccc(S(=O)(=O)N2C3CCC2CC(n2ccnc2)C3)c(C)c1", + "CCCCOCCCN1CC(=O)C(c2nc3ccccc3s2)=C1N", + "Cc1nn(C)c(C)c1S(=O)(=O)N1CC2(CC(c3ccccc3)C2)C1", + "Cc1nccn1CC1CN(S(=O)(=O)c2ccc3c(c2)CCCC3)C1", + "Cc1nc(C)c(C(=O)N2CCC(COc3ncccc3C)CC2)s1", + "CCOc1ccc(NC(=O)N2CCN(Cc3ccsc3)CC2)cc1", + "Cc1cccc(S(=O)(=O)NCC2CCN(c3ccccn3)CC2)c1", + "Cc1cc(N2CCC(CNS(=O)(=O)c3ccccc3)CC2)ccn1", + "Cc1nc(CCNC(=O)c2c(C)cc(C)n(CC3CC3)c2=O)cs1", + "Cc1csc(C(=O)NCc2nn(C3CCCC3)c3c2COCC3)c1", + "O=C(NCC1(N2CCOCC2)CCSCC1)c1ccc2ncsc2c1", + "O=S(=O)(C1CC1)N1CCCN(Cc2csc(-c3ccccc3)n2)CC1", + "O=C(NCC(=O)N1CCc2ccccc21)N1CCC2(CCO2)CC1", + "Cn1cncc1[C@@H]1CN(C(=O)[C@H]2C[C@H]3C=C[C@@H]2CC3)C[C@H]1C(=O)O", + "COc1ccc(C)cc1-n1cnc(C(=O)N2CCCC2(C)CO)c1", + "CC1(C)CCC(C(=O)N2CCN(c3nc4ccccc4o3)CC2)O1", + "COc1ccc(C)cc1-n1ccc(C(=O)N(C)CC(O)C2CC2)n1", + "O=C(COCc1ccccc1)N[C@@H]1CC(Cn2ccnc2)C[C@H]1O", + "Cc1cc(COCC(=O)N2c3ccccc3N(C)CCC2C)no1", + "CC(NC(=O)N1C[C@@H](C)O[C@@H](C)C1)c1ncc(-c2ccccc2)o1", + "COc1cc(=O)[nH]cc1C(=O)N1CCCCCC1c1cccn1C", + "Cc1noc(C)c1CC(=O)N1CCC(O)(Cc2ccncc2)CC1", + "COc1ccccc1CCNC(=O)c1n[nH]c2c1C[C@H](C)O[C@@H]2C", + "Cc1ccc2oc(N3CCC(C(=O)N4CCOCC4)CC3)nc2c1", + "CCC(NC(=O)Cc1cccc(C(=O)O)c1)c1c(C)nn(C)c1C", + "CCC(C)n1nc(C(=O)N2CCOc3ccc(OC)cc32)cc1C", + "CCC1(C)COCCN1C(=O)c1cc(=O)n(-c2ccc(C)cc2)[nH]1", + "CN(CCN1CCCC1=O)C(=O)CC1CC(=O)Nc2ccccc21", + "COc1ccc(NC(=O)c2cnc3n2CCCC3)cc1OC(C)C", + "Cc1c(C(=O)NCC(C(=O)O)c2ccccc2)cnn1C(C)(C)C", + "Cc1ccccc1CN[C@@H]1CC(Cn2cc(C(=O)O)cn2)C[C@H]1O", + "CCn1nc(C(C)C)cc1C(=O)N1CCOc2cc(O)ccc2C1", + "Cc1cccc2nc(C(=O)N3CCCC(C(C)(C)C(=O)O)C3)cn12", + "COc1cccc(-c2nc(C(=O)N3CCOCC3(C)C)c(C)[nH]2)c1", + "COc1cccc(-c2cc(C)c(=O)n(CCN3CCOCC3)n2)c1", + "COc1cnc(OC2CCN(C(=O)C3CC4C=CC3C4)CC2)nc1", + "O=C1CCC(C(=O)N2C3CCC2CC(Oc2ccccn2)C3)CN1", + "COc1cc(OC)c2nc(C)c3c(c2c1)CN(C(=O)NC(C)C)C3", + "NCCCCCc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O", + "COc1cc2c(cc1OC)C(NC(=O)CCCn1cccn1)CC2", + "Cc1cc(OC2CCN(C(=O)c3cc(C)oc3C)CC2)nc(C)n1", + "Cc1ccccc1OCC(=O)Nc1cnn(CC2CCCCO2)c1", + "CCc1nc2cc3c(cc2n1CC(=O)N1CCCCC1)OCCO3", + "COc1ccccc1C(=O)N1CCN(Cc2c(C)noc2C)CC1", + "CC(C)(C)OC(=O)N1CCC[C@H]1Cc1nnc(-c2ccccc2)o1", + "COc1cc(Nc2cc(C3CCC3)nc(C)n2)cc(OC)c1OC", + "COc1ccc(C(=O)N2CCCCC2c2ccnn2C)cc1OC", + "COc1ccc(C(N)=O)cc1NC(=O)C(CC(C)C)n1cccc1", + "CCCOc1ccc(CN2CCC(NC(=O)c3ccoc3)C2)cn1", + "CCOC(=O)c1[nH]c2ccccc2c1NC(=O)CN1CCCCC1", + "Cc1cc(OCC2CCCN(C(=O)c3c(C)noc3C)C2)ccn1", + "O=C(NCc1ccccc1)NCC(c1ccco1)N1CCOCC1", + "COc1cccc(CCNC(=O)Cn2cnc(C(C)C)cc2=O)c1", + "CC1(C)CC(=O)CC(=NNC(=O)CCC(=O)Nc2ccccc2)C1", + "O=C(NCCCCN1CCOCC1)c1cc(=O)c2ccccc2[nH]1", + "CCn1cc(C2C(C(=O)OC)=C(C)NC3=C2C(=O)CCC3)c(C)n1", + "COc1cc2c(cc1OC)C(NC(=O)c1cc(C(C)C)[nH]n1)CC2", + "CCCCNc1cc(=O)n(-c2ccccc2C)nc1C(=O)OCC", + "COc1ccccc1CC(=O)Nc1cnn(CC2CCOCC2)c1", + "CC(C)(C)OC(=O)N1CCC(c2nnc(-c3ccccc3)o2)CC1", + "COc1nn(C)cc1C(=O)NCC1(c2ccccc2)CCOCC1", + "Cc1ccc(-c2cc(CC(=O)NCCN3CCOCC3)no2)cc1", + "Cc1c(C2CCN(C(=O)C(C)Oc3ccccc3)CC2)noc1N", + "CCCc1nsc(NCC2(c3ccc4c(c3)OCO4)CCOCC2)n1", + "Cc1nc(C(=O)N2CCS(=O)(=O)C3(CCCCC3)C2)c2ccccn12", + "O=S(=O)(N[C@@H]1CC(Cn2cccn2)C[C@H]1O)c1cccc(C2CC2)c1", + "COc1ccccc1-n1cc(S(=O)(=O)N2CC3(CCCCC3)C2)cn1", + "CS(=O)(=O)N1C2CCC1CC(NC(=O)Cn1ccc3ccccc31)C2", + "CCCc1cc(-c2nc(CC(=O)N[C@H](C(=O)O)C(C)C)cs2)ccn1", + "CCOC(=O)c1c(NC(=O)CSc2nccn2C)sc2c1CCCCC2", + "COC1CCC2OCCN(C(=O)CCc3nc(-c4cccs4)no3)C2C1", + "CCc1ccc(S(C)(=O)=O)cc1C(=O)Nc1cc(C2CCOCC2)[nH]n1", + "COC(=O)c1c(NC(=O)c2cc(C)no2)sc2c1CC(C)(C)NC2(C)C", + "CCC(C)NS(=O)(=O)c1ccc(OCC(=O)NCc2ccncc2)cc1", + "CC(NC(=O)CCCCC(N)=O)c1ccccc1NS(=O)(=O)c1cccs1", + "COC1(CNC(=O)c2csc(-c3ccccc3)n2)CCN(S(C)(=O)=O)CC1", + "CN(C)C(=O)c1csc(S(=O)(=O)N2CCC(C(=O)NCc3cccs3)CC2)c1", + "CN(c1cccc(CCC(=O)O)c1)S(=O)(=O)c1cnn(C2CCOCC2)c1", + "COc1cccc(C(=O)Nc2c3c(nn2C(C)(C)C)CS(=O)(=O)C3)c1OC", + "COc1ccc(C(=O)N2CCC(S(=O)(=O)c3nccn3C)CC2)cc1OC", + "COc1ccc(S(=O)(=O)N2CCCC2C(=O)NCc2csc(C)n2)cc1OC", + "COc1cc2[nH]c(CSCC(=O)N[C@H](C(=O)O)C(C)C)nc(=O)c2cc1OC", + "CC(C)(C)c1nc(CNc2ccc3c(c2)CCCC(=O)N3)cs1", + "Cc1nc2ccccc2n1C1CN(C(=O)CSC2CCCC2)C1", + "Cn1nc(CNC(=O)C2(c3cccs3)CCCC2)cc1C1CC1", + "CC(CC(=O)Nc1nnc(C2CCCCC2)s1)c1ccccc1", + "CCCc1sc(N2CCCC(C(N)=O)C2)nc1-c1ccccc1", + "Cc1cc(C)n(C(CNC(=O)C2CC=CCC2)c2cccs2)n1", + "COc1cccc(N2CCN(Cc3csc(C4CC4)n3)CC2)c1", + "O=C(NCc1ccccc1)NCC(c1ccsc1)N1CCCC1", + "Cc1ccccc1CCC(=O)NC1CCN(c2nccs2)CC1", + "COc1ccccc1N1CCN(Cc2nc3c(s2)CCC3)CC1", + "CC(C)CN1CCN(C(=O)c2ccc(-c3cccs3)nc2)CC1", + "c1ccc(N2CCN(Cc3csc4c3CCCC4)CC2)nc1", + "c1cnc(-c2ccnc(NC3CCC4CCCCC4C3)n2)cn1", + "c1ccc(CN2CCCC(Nc3ncnc4c3CCC4)C2)nc1", + "Cc1cc(C)c2c(n1)nn1c(NC3CCCCC3)cc(C)nc21", + "CC(C)c1nc2ccccc2n1C1CN(CCn2cccn2)C1", + "c1ccc(N2CC3CN(Cc4nnc5n4CCC5)CC3C2)cc1", + "Cc1cc(NC(=O)N[C@H]2Cc3ccccc3[C@H]2C)c(N(C)C)nn1", + "Cc1nccc(CNC(=O)N2CCCCCC2c2ccncc2)n1", + "O=C(CC1CNC2CCCCC12)Nc1cncc(-c2ccn[nH]2)c1", + "Cn1nccc1C1CCN(C(=O)Nc2ccc3c(n2)CCC3)CC1", + "CN1C[C@@H](NC(=O)c2ccc3c(c2)CCN3)[C@H](c2cncn2C)C1", + "CCCc1cc(N2CCOCC2)n2nc3nc(C)cc(C)c3c2n1", + "c1cnc(N2CCOCC2)c(CN2CCC(c3cnccn3)C2)c1", + "Cc1ccccc1NC(=O)N1CCC(N(C)c2ccncn2)CC1", + "Cc1ccc(NC(=O)NCc2nccc(N3CCCC3)n2)c(C)c1", + "Cn1cccc1C(=O)N1CCN(c2cc3c(nn2)CCCC3)CC1", + "O=C(NC1CCCC1)N1CCCC1c1nc(-c2ccccc2)n[nH]1", + "Cc1cc(C)cc(NC(=O)N(C)C2CN(c3ccc(C)nn3)C2)c1", + "CCCNC(=O)c1c(N)n(CC(C)C)c2nc3ccccc3nc12", + "Cc1ccnc(N2CCC(n3nc4c(cc3=O)CCCC4)CC2)n1", + "c1cnc(OCC2CCN(c3cc(C4CCC4)ncn3)CC2)cn1", + "CN(C)CCn1cnc2cc(NC(=O)CCn3cccc3)ccc21", + "O=C(NCc1ccccc1)NCC1CCN(c2ncccn2)CC1", + "Cn1nnc2cc(C(=O)NC3CC(=O)N(C4CCCCC4)C3)ccc21", + "Cc1ccn2ncc(C(=O)N3CCCC(C(=O)NCC4CC4)C3)c2n1", + "CC(C)C(=O)N1CCCN(C(=O)c2ccnc(-n3ccnc3)c2)CC1", + "CNCc1c(C)cc(C(=O)Nc2cn[nH]c2C(=O)NC2CC2)cc1C", + "O=C(NC1CCC(O)CC1)N1CCn2c(nnc2-c2ccccc2)C1", + "Cc1ccccc1C1CCN(C(=O)c2cn(CC(=O)N(C)C)nn2)C1", + "Cc1cc(C(=O)Nc2ccc(C(N)=O)c(N3CCCCC3)c2)n(C)n1", + "CC(C)c1noc(CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)n1", + "CCn1cnc2c1CCN(C(C)C(=O)Nc1ccc(C(N)=O)cc1)C2", + "CN(C(=O)C1CCCN(C(=O)Nc2ccccc2)C1)c1cnn(C)c1", + "COCc1cc(NC(=O)N2CCCCCC2c2ccncc2)ncn1", + "CCc1ccc(C(=O)NCc2nc(OC)nc(N3CCCC3)n2)cc1", + "Cc1ccc(N2CCN(CC(=O)NCCCn3ccnc3)C2=O)cc1", + "CC(C)c1noc(CN2CCCC(COc3cc(C#N)ccn3)C2)n1", + "Cc1noc(C)c1CC(=O)N(C)C1CN(c2cc3c(nn2)CCC3)C1", + "CCOC(=O)c1cnc(N2CCN(Cc3ccccc3)CC2)nc1N", + "Cc1cc(C)n(CCNC(=O)CN2CCN(c3ccccc3)C2=O)n1", + "COc1ccc(-c2nnc3n2CCN(C(=O)C2CCCNC2)C3)cc1", + "CCCOc1ccc(CN2CCN(C(=O)c3cnccn3)CC2)cn1", + "CCCOc1nccnc1N1CCC(NC(=O)Cc2cccnc2)C1", + "CCOC(=O)C1=C(C)Nc2nnnn2C1c1ccc(C(C)(C)C)cc1", + "O=C(C1CN(c2nccn3nc(C4CC4)cc23)CCO1)N1CCCC1", + "Cc1cnn(C2CC3CCC(C2)N3C(=O)Cn2cnc(C)cc2=O)c1", + "CC(C(=O)NCc1cccnc1N(C)C)n1nc2c(cc1=O)CCC2", + "CN(C)c1nc(N2CCCC2)ncc1NC(=O)COc1ccccc1", + "CCOc1nccnc1N1CCC(NC(=O)NCc2ccccc2)C1", + "Cn1cnc(N2CCC(COc3cc(C4CC4)ncn3)CC2)cc1=O", + "Cn1nc2c(c1S(=O)(=O)NCCc1nn(C)c3ccccc13)CCCC2", + "COCCn1ccc(NC(=O)N2CCNC(=O)CC2c2ccccc2)n1", + "Cc1cc(NC(=O)N2CCOC3(CCCOC3)C2)n(-c2ccccn2)n1", + "Cc1noc(C2CCN(C(=O)C(Cc3ccccc3)NC(N)=O)CC2)n1", + "Cc1ccn(-c2ccccc2NC(=O)N2CCN(C(=O)C(C)O)CC2)n1", + "COc1ccccc1-n1ncc(C(=O)N2CCN(CC(N)=O)CC2)c1C", + "CC(C)(C)[C@@H](CO)NC(=O)c1nn(-c2c[n+]([O-])ccn2)c2c1C[C@@H]1C[C@H]21", + "COc1ccc(NC(=O)Nc2cnc(OC)nc2N2CCCC2)c(C)c1", + "Cn1c(N2CC[C@@H](NCc3cc4c(cn3)OCCO4)C2)cc(=O)n(C)c1=O", + "Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1N(C)C", + "c1cc(N2CCN(Cc3nc4c(s3)CCC4)CC2)nnc1C1CC1", + "CSc1nc(C2CC2)cc(N2CCN(Cc3ccccn3)CC2)n1", + "Cc1ccc(Cc2nn3c(C4CCN(C)CC4)nnc3s2)cc1C", + "O=C(NC[C@]12CCC[C@H]1CN(c1ccc3nnnn3n1)C2)C1=CCOCC1", + "COc1ccc(NC(=O)c2cnn(C(C)(C)C)c2C)cc1-n1nnnc1C", + "CC(C)c1nnc(N2CCC(COc3ccc4nnc(C5CC5)n4n3)C2)s1", + "Cc1ccccc1C(OCCN(C)C)c1ccccc1", + "CNCCCCOc1ccccc1Cc1ccccc1", + "CNC(C)Cc1ccccc1Sc1ccc(OC)c(OC)c1", + "O=C(CC1CCCC1)N(CCc1cccs1)Cc1ccoc1", + "CCC(C)c1ccccc1OCC(O)CSc1ccccn1", + "CC(C)(C)c1ccc(C(=O)NCCC(O)c2cccs2)cc1", + "CC(O)(CNC(=O)C1(c2cccs2)CCCC1)Cc1ccsc1", + "CC1(C)C2CCC1(CS(=O)(=O)N1CCc3ccccc31)C(=O)C2", + "CC(C)Oc1ccc(C(=O)NCC(C)(O)Cc2ccsc2)cc1", + "Cc1cc(C)cc(OCCNS(=O)(=O)c2ccc(C)c(C)c2)c1", + "CCOc1ccc2cc(S(=O)(=O)N3CCCCCC3)ccc2c1", + "O=C(O)C(CC(=O)N1CCC2(CCOCC2)C1)c1ccccc1", + "COCC1(C(=O)O)CCN(C(=O)c2ccc3c(c2)CCCC3)C1", + "CC1CC(C(=O)O)CN(C(=O)Cc2ccc3c(c2)CCCO3)C1", + "CCCN1C(=O)C(O)(C2COC(C)(C)CC2=O)c2ccccc21", + "COc1c2c(nc3occc13)C(CC=C(C)C)(OC)C(O)CC2", + "COc1cc2c(cc1OC)[C@@H]1[C@H](O)[C@@H](OC)C=C3CCN(C2)[C@H]31", + "CCCCCCn1c(=O)c(C(=O)OCC)c(O)c2ccccc21", + "CC(=O)C1=C(O)C(=O)N(CCCOC(C)C)C1c1ccccc1", + "O=C(O)C1CC(C2CCN(C(=O)OCc3ccccc3)CC2)C1", + "COc1ccc(C)cc1NC(=O)C12CCC(C)(C(=O)O1)C2(C)C", + "COc1ccc(CCN2C(=O)C3=C(CCCC3)C2O)cc1OC", + "COc1ccc(S(=O)(=O)NCC2(c3cccs3)CCCC2)c(OC)c1", + "O=C(O)COc1cccc(C(=O)N2CCCC3(CCOCC3)C2)c1", + "COc1ccc(NC(=O)C2CC(=O)OC23CCOC(C)(C)C3)cc1", + "CCc1cc(=O)oc2c(CN[C@H](C(=O)O)[C@H](C)CC)c(O)ccc12", + "CC(=O)Oc1ccc(NC(=O)CCC2CCCCC2)c(C(=O)O)c1", + "COC(=O)c1ccccc1NC(=O)C1CCC(C)(C(=O)O)C1(C)C", + "C=C1C/C(=C/C)C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@]1(C)O)[C@H]23", + "COc1ccccc1SC(CCN(C)C)c1ccccc1", + "CC(Cc1csc2ccccc12)NC(=O)CSC1CCCC1", + "CC(C)(C)OC(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)Nc1ccc(Br)cc1N", + "COc1ccc(Br)cc1CNC12CC3CC(CC(C3)C1)C2", + "CN(CC1(O)CCCC1)C(=O)NC1CC(c2ccc(F)c(Cl)c2)C1", + "CC(C)c1ocnc1CN1CCC(COc2ccncc2Cl)CC1", + "CNC(=O)C1(NC(=O)CC(NC(C)=O)c2ccc(Cl)cc2)CCCC1", + "COc1ccc(Cl)cc1NC(=O)CC1SC(=NC(C)C)N(C(C)C)C1=O", + "CC(=O)CCN(CCNC(=O)OC(C)(C)C)c1nc2cc(Cl)ccc2o1", + "CCOC(=O)N1CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)CC1", + "CC(C)(C)c1cn(C2CC3CCC(C2)N3c2ccncc2Cl)nn1", + "O=C(NCCc1cnc2c(Cl)cnn2c1)N1CC(C2CCCCC2)C1", + "CC(C)NC(=O)c1nnc(N2CCC(Oc3ccccc3Cl)CC2)n1C", + "CCOC(=O)CCNC(=O)N1CCN(Cc2nnnn2-c2ccc(Cl)cc2)CC1", + "O=C(Nc1cc(Cl)ccc1OCC1CCCO1)C1CCCCC1", + "COc1cc(Cl)c(S(=O)(=O)N2CC3(CCOCC3)C2C2CC2)cc1OC", + "O=C(NCC1CCN(C2CCCC2)CC1)c1c(F)cccc1F", + "CCN(Cc1c(F)cccc1F)C(=O)C1CCCN1C(=O)C(C)C", + "CN(C)CC1CN(C(=O)c2ccc(F)c(F)c2)CC12CCOCC2", + "O=C(NCC1(N2CCOCC2)CCSCC1)Nc1ccccc1C(F)(F)F", + "O=C(NCC1(N2CCSCC2)CCOCC1)Nc1cccc(C(F)(F)F)c1", + "O=C(NC1CCN(C(=O)c2ccco2)CC1)C1CCCN(CC(F)(F)F)C1", + "O=C(NC1CCN(C(=O)c2ccoc2)CC1)C1CCCN(CC(F)(F)F)C1", + "CC1(C2CCCN(C(=O)Cn3nc(C(F)(F)F)c4c3CCC4)C2)OCCO1", + "O=C(Nc1cn(CC(F)(F)F)nc1C1CC1)N1CCC(N2CCCC2=O)CC1", + "CS(=O)(=O)N1CCC(C(=O)N2CC3CN(c4nccc(C(F)(F)F)n4)CC3C2)CC1", + "CC1(C)CC1C(=O)N1CC2CCCC2(COc2ncc(F)cn2)C1", + "CC(C)CN1C(=O)CC(N2CCN(c3ccc(F)cc3)CC2)C1=O", + "CC1(C)CN(CCNC(=O)C2CC(=O)Nc3cc(F)ccc32)CCO1", + "NC(=O)c1cc(NC(=O)N2CCOCC2C2CCCCC2O)ccc1F", + "Cc1cc(C)n(CCN2CCC3(CC2)OCCc2cc(F)sc23)n1", + "CCN1CCCN(C(=O)Nc2cnn(-c3ccccc3F)c2C)CC1", + "CCc1ncnc(N2CCCN(Cc3ccn(C)c(=O)c3)CC2)c1F", + "CCc1ncnc(N2CC3CN(Cc4sc(C)nc4C)CC3C2)c1F", + "CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCCO)c(I)c(C(=O)NCC(O)CO)c1I", + "O=C(NCC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(N(CCO)C(=O)CO)c1I", + "CC(=O)N1CCC(C(=O)NC2CCC2)(c2ccccc2)CC1", + "CC(C)CCNC(=O)c1cccc2c1CCN2C(=O)C1CC1", + "CC(C)OCCCN1C(=O)CCC1c1c[nH]c2ccccc12", + "Cc1ccc(C(=O)N2CCCC2C(=O)NC2CCCC2)cc1", + "O=C(O)C(Cc1c[nH]c2ccccc12)NCC1CCCCC1", + "CC(C)[C@@H]1COC(c2cccc(C3=N[C@H](C(C)C)CO3)c2)=N1", + "CCN1C(=O)Cc2cc(C(=O)NC3CCCCCC3)ccc21", + "Cc1ccc(N2CC(NC(=O)C3CCCCC3)CC2=O)cc1", + "COc1ccccc1C(=O)N1CC(N2CC3CCCC3C2)C1", + "CCCN1C(=O)Cc2cc(C(=O)N3CCCCCC3)ccc21", + "Cc1ccccc1N1CC(C(=O)N2CCCCCC2)CC1=O", + "Cc1cc(C)cc(C(=O)N2CCCC(C(=O)NC3CC3)C2)c1", + "CC1CCN(C(=O)C2CCCN2C(=O)c2ccccc2)CC1", + "CC(C)Oc1ccc(NC(=O)C(C(C)C)n2cccc2)cc1", + "COc1ccc2ccccc2c1CNCCN1CCOCC1", + "COC1CCCN(C(=O)C2CC(=O)N(Cc3ccccc3)C2)C1", + "O=C(NC1CCC(O)CC1)N1CC=C(c2ccc(O)cc2)CC1", + "COCC(Nc1ccc2nc(C3CC3)oc2c1)C1CCOCC1", + "COc1ccc2occ(C(=O)N3CCN(C)CC3C(C)C)c2c1", + "CNC(=O)c1cccc(C(=O)N2CCC(C3CCOCC3)C2)c1", + "CCc1ccc(O)c(C(=O)N2CCC(NC(=O)C3CC3)CC2)c1", + "CCCC(=O)N1CCCC1C(=O)NC1COc2ccccc2C1", + "NC(=O)C1(c2ccccc2)CCN(C(=O)COCC2CC2)CC1", + "COCCN1C(=O)CCc2cc(NC(=O)C3CCCC3)ccc21", + "CN1CCOc2ccc(NC(=O)CCC3CCCC3)cc2C1=O", + "COc1ccc(CN2CCN(Cc3ccco3)CC2)cc1OC", + "CCOc1ccc(CC(=O)NCC(c2ccco2)N(C)C)cc1", + "COc1cc2c(cc1OC)CN(C1CCN(C3CC3)C1=O)CC2", + "Cn1cc(S(=O)(=O)NC(=O)CCCC2CCCC2)c2ccccc21", + "CCCCOc1ccc(CC/C=C2\\SC(=O)N(CCN)C2=O)cc1", + "CCC1SC(CC)C(=O)N(CC(=O)Nc2cccc(C)c2C)C1=O", + "CSCC[C@@H](CO)NC(=O)c1c[nH]c2c(C(C)C)cccc2c1=O", + "O=C(c1ccc2c(c1)OCO2)N1CCCN(C2CCSCC2)CC1", + "Cc1ccc2cc(S(=O)(=O)NCCCN3CCOCC3)ccc2c1", + "CC(C)(C)C1CCc2c(sc(NC(=O)CCCC(=O)O)c2C#N)C1", + "CCc1c(C)[nH]c(SCCOc2ccc(OC(C)C)cc2)nc1=O", + "CCCOc1ccc(S(=O)(=O)NCc2ccccn2)cc1C(C)C", + "CCCCOC(=O)C(C)n1cnc2sc3c(c2c1=O)CCC(C)C3", + "Cc1noc(C)c1CCC(=O)NCC1(c2ccsc2)CCOCC1", + "O=C(c1cccc2c1OCCO2)N1CCCN(C2CCSC2)CC1", + "COC(=O)c1ccc(C(=O)N2CCCN(C3CCSC3)CC2)cc1", + "Cc1cc2c(cc1S(=O)(=O)N1CCCCC1)N(C(=O)C1CC1)CC2", + "O=C(NCCCc1ccccc1)NCC(OCCO)c1cccs1", + "CCOc1cc(C)c(S(=O)(=O)NCc2ccncc2)cc1C(C)C", + "CCOc1ccccc1NC(=O)NCCC(CCO)c1cccs1", + "COCC1(O)CCN(C(=O)CN2C(=O)CCc3ccccc32)CC1", + "CC(C)(C)c1ccc(C(=O)NCC(=O)NC(C(=O)O)C2CC2)cc1", + "O=C(Cc1cccc(O)c1)N1CCC(C(=O)N2CCOCC2)CC1", + "O=C(CCc1ccc2c(c1)OCCO2)NCC(=O)N1CCCCC1", + "Cc1ccncc1CC(=O)N1CCC([C@@H]2CC[C@H](C(=O)O)O2)CC1", + "CCOCCN1C(=O)NC2c3cc(C)ccc3OC13CCCOC23", + "NC(=O)CC1CN(C(=O)C2(OCc3ccccc3)CCOCC2)C1", + "CC(=O)N1CCC(CNC(=O)CCc2cccc3c2OCO3)CC1", + "COc1ccc2cc(C(=O)NCC3(OCCO)CCCC3)[nH]c2c1", + "COC(=O)c1ccc(NC(=O)CNC(=O)C2CCCCC2)c(C)c1", + "COc1cccc2ccn(CCC(=O)N[C@@H](CC(C)C)C(=O)O)c12", + "CCOC(=O)c1cccc(NC(=O)CNC(=O)C2CCCCC2)c1", + "Cc1c(OCC(=O)NCc2ccco2)c(=O)ccn1CCC(C)C", + "Cc1c(C)c2ccc(OCC(=O)NCCN(C)C)c(C)c2oc1=O", + "CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1C(C(=O)O)N2Cc1ccccc1", + "CCCC(C(=O)N1CCOCC1)N1C(=O)C2C3C=CC(C3)C2C1=O", + "CC(C)(C)OC(=O)N1C[C@H]2C[C@@H]1C(C(=O)O)N2Cc1ccccc1", + "CCOC(=O)C1CCCN(S(=O)(=O)c2cc(-c3nc(C)c(C)s3)sc2C)C1", + "C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O", + "COC(=O)Cc1c[nH]c2ccc(OCC(O)CN3CCOCC3)cc12", + "CCOC(=O)C1CCCN(C(=O)c2c(OC)cc(=O)n3c2CCC3)C1", + "CCCC1=C(C(=O)OCC)C(c2cccc(OC)c2OC)NC(=O)N1", + "COC(=O)C1CCCCN1C(=O)c1ccc(OC2CCOCC2)nc1", + "C=CCC(C)NC(=O)C1CCN(S(=O)(=O)c2ccc(C(=O)O)cc2)CC1", + "CC(C)(C)c1cc(/C=C(\\C#N)C(N)=S)cc(C(C)(C)C)c1O", + "CCCCSc1nc2ccccc2c(=O)n1C1CCCCC1", + "Cc1ccccc1CSC1=NCCN1C(=O)C1CCCCC1", + "NC1CCCC(C(=O)Nc2ccc3nc(N4CCOCC4)sc3c2)C1", + "CC(C)(c1ccccc1)c1nnc(NC(=O)N2CCCC(CO)C2)s1", + "O=C(CSC1CCCC1)NCCn1nc(-c2cccs2)n(C2CC2)c1=O", + "CCc1ccc(C(NC(=O)N2CC3(C2)NC(=O)NC3=O)C(C)C)cc1", + "COc1ccnc(N2CCN(C(=O)c3c(C)noc3C(C)C)CC2)c1", + "CC1(c2cccc(NC(=O)CCC3CCNCC3)c2)NC(=O)NC1=O", + "CC1CCN(C(=O)Nc2ccc(C3=NNC(=O)CO3)cc2)CC1(C)C", + "CN1CCC(CCNC(=O)c2ccc3c(c2)NC(=O)CNC3=O)CC1", + "COC[C@@H]1C[C@H](OC)CN1C(=O)Nc1cnn(Cc2ccccc2)c1", + "Cc1cc(C)cc(OCCC(=O)N2CC(n3cc(C(C)O)nn3)C2)c1", + "CCCn1cccc1C(=O)N1CC[C@H]2CC[C@]21c1nnc(COC)o1", + "Cc1cc(C(=O)NCC(O)c2ccnn2C)ccc1N1CCOCC1", + "CN1CCN(C(=O)C2CCN(C(=O)c3cc4occc4[nH]3)CC2)CC1", + "Cc1c([C@H]2OCC[C@@H]2NC(=O)N[C@H](C)c2cccc(O)c2)cnn1C", + "O=C(NCCN1C(=O)CNC1=O)N1CCC(Cc2ccccc2)CC1", + "Cc1nc(-c2noc(C3CCC(NC(=O)C4CCCC4)CC3)n2)co1", + "CCOC(=O)CN1CCC(c2nn(C)c(=O)n2-c2ccccc2)CC1", + "COCC(=O)N[C@H]1C[C@@H](CO)N(Cc2cn[nH]c2-c2ccccc2)C1", + "CCCCOc1ccc(NC(=O)Nc2cnn(C3CCOC3)c2)cc1", + "COc1ccccc1-c1noc(C2CCCN2C(=O)NCC(C)C)n1", + "CC[C@@H](C)[C@@H](CO)NC(=O)C1CC(=O)N(c2n[nH]c3ccccc23)C1", + "CCOc1ccc(NC(=O)C2CC(=O)NC(N3CCCCC3)=N2)cc1", + "CC(C)(C)OC(=O)NCC(=O)N1CCC(n2cnc3ccccc32)C1", + "Cc1cc(C(=O)N2CCN(C(=O)C3CCCO3)CC2)nc(C2CC2)n1", + "CCOc1ccc(CN2CCC(NC(=O)NCc3ccco3)C2)cn1", + "CN1CC(C(=O)N2CCC(COc3ccc(C4CC4)nn3)C2)CC1=O", + "Cc1ccc(OC2CCCN(C(=O)CCc3c(C)noc3C)C2)nn1", + "CCc1nnc([C@H]2C[C@@H](O)CN2C(=O)c2sc(C3CCCC3)nc2C)o1", + "Cn1cc(CCCNC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)cn1", + "CS(=O)(=O)N1CCC(Cc2nc(-c3nccc4c3CCCC4)no2)CC1", + "CN(C1CCCN(c2nc3c(cc2C#N)COCC3)C1)S(=O)(=O)C1CC1", + "Cn1cnc(S(=O)(=O)N2CCC(C(=O)NCCc3ccccc3)CC2)c1", + "CN(C)c1ccc(CNC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)cn1", + "NC(=O)COc1cccc(CNC(=O)N2CCCC2C(=O)NC2CC2)c1", + "CC(C)(C)OC(=O)N1CCC(OCc2nc(-c3ccncc3)no2)CC1", + "CCn1c(N2CCCC(C(=O)NCc3ccco3)C2)cc(=O)n(C)c1=O", + "Cc1cc(-c2ccc(S(=O)(=O)N3CCC(C(=O)N4CCCC4)CC3)o2)n[nH]1", + "COc1cccc(CNC(=O)C2CCN(S(=O)(=O)c3cn(C)cn3)CC2)c1", + "CCCCn1c(=O)[nH]c2c(C(=O)N3CCC(C(=O)OCC)CC3)snc2c1=O", + "COC(=O)c1ccc(Cn2nc(C3CCN(S(C)(=O)=O)CC3)n(C)c2=O)cc1", + "CCn1cc(C(=O)Nc2cc(OC)cc(OC)c2)c(S(=O)(=O)N2CCSCC2)n1", + "CCNc1ncc(C(=O)N2CCN(c3ccccc3)CC2CC)s1", + "Cc1cnc(NC(=O)NC2CCN(CCc3ccccc3)CC2)s1", + "CC1CN(c2nnc(-c3ccccc3)n2CC2CCCO2)CCS1", + "CC(C)(C)NC(=O)C1CCN(c2ncnc3sc4c(c23)CCC4)C1", + "CCSc1ccccc1C(=O)N1CCN(c2nccn2CC)CC1", + "CC(C)NC(=O)N1CCN(Cc2nc(-c3ccccc3)cs2)CC1", + "CC(C)N1CCC(N2CCN(c3nc4ccccc4s3)CC2)C1=O", + "Cc1nnc(C2CCN(CC(=O)Nc3ccc(C)c(C)c3)CC2)s1", + "Cc1cc(C)nc(N2CCC(N3CCc4sccc4C3)CC2)n1", + "CCCC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]2[C@H]1OC(=O)CCC", + "CCCC(=O)Nc1nc(=O)c2ncn([C@@H]3O[C@@H]4COP(=O)(O)O[C@H]4[C@H]3OC(=O)CCC)c2[nH]1", + "CCc1cc(N2CC3CN(c4ncnc(C)c4C)CC3C2)ncn1", + "Cc1cc(NC2CCN(c3ncnc4c3CCCC4)CC2)ncn1", + "CCC(C)n1ncc2c(C(=O)Nc3c(C)nn(C)c3C)cc(C)nc21", + "CCc1cc(N2CCC(NC(=O)c3cc4n(n3)CCC4)CC2)ncn1", + "CC(C)n1cc(NC(=O)N2Cc3ncccc3N3CCC[C@H]3C2)cn1", + "CN1CCN(C(=O)c2cncc(-n3ccnn3)c2)C2(CCCCC2)C1", + "Cc1cccc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)ncc2C(N)=O)c1", + "CC[C@@H](C)Nc1nc(C)nc2c(-c3ccc(OC)nc3C)c(C)nn12", + "CC1CCCCC1NC(=O)C1CN(c2cc(-n3ccnc3)ncn2)C1", + "Cc1nc(N2CCN(C)CC2)nc(C)c1NC(=O)Nc1ccccc1", + "Cc1cccc(NC(=O)N2CCN(c3cnnc(N(C)C)c3)CC2)c1", + "CCc1ccccc1NC(=O)Nc1cc(N2CCN(C)CC2)ncn1", + "CCCC(CCC)C(=O)Nc1c(C#N)cnn1-c1nc(C)cc(C)n1", + "CC(C)(C)C(=O)N1CCN(c2ccc(Nc3ccccn3)nn2)CC1", + "CN(C)C(=O)c1ccc(C(=O)N2CCC(c3nc(N)n(C)n3)CC2)cc1", + "NC(=O)CCN(Cc1ccccc1)C(=O)c1cn(C2CCNCC2)nn1", + "CN(C)c1ncccc1C(=O)NC[C@H]1CC[C@@H](c2nc(C3CC3)n[nH]2)O1", + "Cc1cn[nH]c1C(=O)N1CCN(C(=O)c2[nH]ncc2C)[C@@H]2CCCC[C@H]21", + "CCOC(=O)N1CCN(C(=O)CSc2ccc(-n3nc(C)cc3C)nn2)CC1", + "CCSc1nc(NCC(C)C)c2cnn(CCNC(=O)c3cccs3)c2n1", + "CSc1nc(C)c(C)c(N2CCN(c3ccnc(C4CC4)n3)CC2)n1", + "O=C(/C=C/c1ccc(O)cc1)OC[C@@H](O)COC1OC(CO)C(O)C(O)C1O", + "Cc1occc(=O)c1O[C@@H]1O[C@H](COC(=O)CC(C)(O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]1O", + "C/C=C/CCC1Cc2cc(O)c(CCCC)c(O)c2C(=O)O1", + "CCCCOc1ccc2c(C)cc(=O)oc2c1OCCCC", + "CN1CCCC1C1CCCN1C(=O)CC(O)c1ccc(Cl)cc1", + "CC(O)CC1CCCN1C(=O)C1CCN(c2ccccc2Cl)C1", + "COc1ccc2c(c1Cl)C(NC1CCN(C(C)=O)CC1)CCC2", + "CC(C)CNC(=O)c1ccc(Cl)c(NC(=O)CC2CCCC2)c1", + "CNCCC1CCN(C(=O)Cc2cc(Cl)c3c(c2)OCCO3)CC1", + "COC(=O)CCCNC(=O)C(CC(C)C)NC(=O)c1ccc(Cl)cc1", + "COCC1CCN(C(=O)NC2CCN(C)C2c2ccc(F)c(F)c2)C1", + "CCC(C(=O)NCC1CCN(CC(F)(F)F)CC1)c1ccccc1", + "CC(CCNC(=O)N1CC(C(C)(C)O)C1)c1cccc(C(F)(F)F)c1", + "CC(CC1CCOC1)NC(=O)NCc1ccc(COCC(F)(F)F)cc1", + "CC(O)CN1CCN(C(=O)C(C)(O)c2ccccc2C(F)(F)F)CC1C", + "COC1(CNC(=O)CCc2ccc(C(F)(F)F)cc2)CCN(S(C)(=O)=O)CC1", + "O=C(NCc1ccnc(N2CCCC2)c1)NC1CCC(C(F)(F)F)CC1", + "CC(C)c1ncnc(N(C)C2CCCN(C(=O)C3CC(F)(F)C3)C2)c1F", + "CCCN(CCC)C(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1cnn(C)c1)N2", + "CC(C)(C(=O)NC1CCCOc2cc(F)ccc21)N1CCOCC1", + "CCN(CC)C(=O)CCC(=O)N1CCC(Oc2cccc(F)c2)C1", + "CC1CN(C(C)(C)CNc2ncnc3ccc(F)cc23)CC(C)O1", + "O=C(NCC1CCCO1)N1CC2CCCC2(COc2ncc(F)cn2)C1", + "NC(=O)N1CCCC(CNC(=O)[C@@H]2C[C@@H](O)CN2S(=O)(=O)c2ccc(F)cc2)C1", + "Cc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)N(C)CC3", + "CN(Cc1ccccc1)C(=O)CNC(=O)C1CC12CCNCC2", + "COc1ccc(C(=O)N2CC3CCCC3(N)C2)c2c1CNCC2", + "CN1CCC(C(=O)N2CCC(Cc3cccnc3)CC2)CC1=O", + "CC(C)c1ccc(-c2noc(C3CN(C(C)C)CCO3)n2)cc1", + "CCc1ccnc(C(=O)N2CCC(C(=O)N3CCCC3)CC2)c1", + "CN(c1ccccc1)C1CCN(C(=O)C2CCNC(=O)C2)CC1", + "CCN1CCN(C(=O)Cc2cccc(N3CCCC3=O)c2)CC1", + "Cc1cccc(C)c1CCNC(=O)N1CCN(C2CC2)C(=O)C1", + "Cc1cccc(-c2nnc(C(C)N(C)CC3CCOCC3)o2)c1", + "N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C12CC3CC(CC(O)(C3)C1)C2", + "Cc1cccc(C)c1N1CCN(C(=O)CN2CCCC2=O)CC1", + "CCn1cc(NC(=O)N2CCCCC2CCO)c2ccccc21", + "COc1ccccc1N1CCN(C2CCN(C3CC3)C2=O)CC1", + "CCOc1ccc(C(=O)N2CC(N3CC4CCCC4C3)C2)cn1", + "Cc1cccnc1OCC1CCN(Cc2c(C)noc2C)CC1", + "Cc1ccc(N2CCC(NC(=O)NC3CCCC3)C2=O)cc1C", + "Cc1cc2c(cc1C)NC(CC(=O)NC1CCCCC1)C(=O)N2", + "Cc1ccc(NC(=O)NC2CCCCC2)cc1NC(=O)C1CC1", + "O=C(CN1CCCCC1CCO)NCCc1nc2ccccc2s1", + "CCCCC(CC)C(=O)Nc1nnc(Cc2ccc(OC)cc2)s1", + "CC(C)Sc1nc(N2CCOCC2)c2c(c1C#N)CC(C)(C)OC2", + "CCn1ccc2sc(C)c(C(=O)N3CCN(C(C)C)CC3)c2c1=O", + "CC(C)(C)c1csc(NC(=O)CC2(n3cccc3)CCOCC2)n1", + "CC(C)C(=O)NC(=S)Nc1ccc(C(=O)N2CCCCCC2)cc1", + "CCc1nccn1CC1CCN(S(=O)(=O)c2ccc(C)cc2)CC1", + "CCOc1ccc2nc(N3CCC(C(=O)NC(C)(C)C)C3)sc2c1", + "CCN1C(=O)C(CC(=O)NC2CCCCCC2)Sc2ncccc21", + "CCCCC(=O)Nc1nnc(COc2ccc(C(C)(C)C)cc2)s1", + "CCCCS(=O)(=O)N1CCCC(c2nnc(Cc3ccccc3)s2)C1", + "CC1CN(CC(=O)Nc2ccccc2N2CCCC2=O)CCCO1", + "CNc1ccccc1C(=O)N1CCC(C(=O)N2CCOCC2)CC1", + "CCOc1ccccc1N1CCN(C(=O)[C@H]2CCCC(=O)N2)CC1", + "O=C(NCc1cccc(N2CCCC2=O)c1)N1CCCC(CO)C1", + "O=C1CC(c2ccccc2)N(C(=O)NC2CCC(O)CC2)CCN1", + "CCOC(=O)c1cccnc1N1CCC(C(=O)N2CCCC2)CC1", + "COc1ccc(OC)c(CNC2CCCc3c2cnn3CCO)c1", + "CC(C(=O)N1CCCCC1C(=O)N1CCOCC1)c1cccnc1", + "O=C(NCc1ccc(OCC2CC2)nc1)N1CCC2(CCO2)CC1", + "Cc1ccc2c(c1)C(NC(=O)NCC1CCC(C(N)=O)O1)C(C)C2", + "CNC(=O)c1ccc(NC(=O)CNC(=O)CCC2CCCC2)cc1", + "CCOc1ccc([C@@H]2C[C@H]2NC(=O)N2CC(=O)N(C)C(C)C2)cc1", + "CN1CC2(CC3CCC(C2)N3Cc2ccn(C)c(=O)c2)OCC1=O", + "CC(C)(C)OC(=O)N1CC(Nc2ccccc2NC(=O)C2CC2)C1", + "CN1CCCC2(CCN(S(=O)(=O)c3ccc4c(c3)CCC(=O)N4)C2)C1", + "Cc1ccccc1-n1ncc(C(=O)N(C)CC(C)(C)S(C)(=O)=O)c1C", + "O=C(CN1CCN(C(=O)[C@H]2C[C@@H]2c2ccsc2)CC1)N1CCOCC1", + "O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCc1ccc(O)cc1", + "CC[C@H](C)C(=O)Nc1nc(-c2ccc(S(=O)(=O)N(CC)CC)cc2)cs1", + "COc1ccc(C(CNS(=O)(=O)c2cccs2)N2CCN(C)CC2)cc1", + "CC(C)(C)c1csc(-c2csc(S(=O)(=O)NCCCN3CCCC3=O)c2)n1", + "CCC(C)(C)NS(=O)(=O)c1cc(-c2nc(C)c(C(=O)N3CCCC3)s2)cs1", + "COC(=O)c1c(NC(=O)CN2CCCN(C(C)=O)CC2)sc2c1CCC2", + "O=C(NCC(=O)N1CCN(C2CCS(=O)(=O)CC2)CC1)c1ccccc1", + "CCOC(=O)CCC(=O)N1CCC(N2c3ccccc3N(C)S2(=O)=O)CC1", + "CC(=O)N1CCN(S(=O)(=O)c2ccc(N3C(=O)C(C)(C)CS3(=O)=O)cc2C)CC1", + "Cc1ccc(C)c2sc(N3CCN(C(=O)C(C)(C)C)CC3)nc12", + "Cc1cc(OCC2CCCN(Cc3sc(C)nc3C)C2)ccn1", + "CC1CCN(CC(=O)Nc2sc3c(c2C#N)C(C)CCC3)CC1", + "CCCSc1nc(N2CCCCC2)c2c(c1C#N)CCCC2", + "CCC1CCc2c(sc3ncnc(N4CCC(C)CC4)c23)C1", + "c1cc2c(NC3CCN(CC4CCCC4)CC3)ncnc2cn1", + "CCNc1ccnc(N2CCN(CCc3ccccc3)CC2)n1", + "CC(c1ccccc1)N1CCN(c2ccc(N(C)C)nn2)CC1", + "CCCN1CCN(c2nc(-c3cccc(C)c3)nnc2C)CC1", + "Cc1cccc(N2CCN(Cc3nnc4n3CCC4)CC2)c1C", + "CCN1CCCN(C(=O)Nc2cnn(Cc3ccccc3)c2)CC1", + "CC(C)n1ncnc1CN1CCCNC(=O)C1Cc1ccccc1", + "CCN1CCC(NC(=O)Nc2ccnn2-c2ccccc2C)CC1", + "Cc1c(C(=O)NCc2ncccc2N(C)C)cnn1C1CCCC1", + "CN1CCN(C(=O)Nc2cnn(C(C)(C)C)c2)Cc2ccccc21", + "Cn1ccc(NC(=O)NC2CCN(CCc3ccccc3)CC2)n1", + "CNc1ccccc1C(=O)N1CCCC(c2nncn2C(C)C)C1", + "CCN1CCCC(NC(=O)c2cn(CCc3ccccc3)nn2)C1", + "CCc1cncc(C(=O)NC2CCCN(c3cc(C)nn3C)C2)c1", + "CC(C)(C)C(=O)N1CCC(Cn2cc(-c3ccccn3)nn2)CC1", + "CCN(CC)c1ccc(/C=N/NC(=O)Cn2nc(C)cc2C)cc1", + "Cc1ccc(CNC(=O)CN2CCN(c3nccn3C)CC2)cc1", + "c1cn2nc(C3CC3)cc2c(NC2CCN(C3CCOCC3)C2)n1", + "CCN(CC)c1nc(C(=O)NCC2CC2)nc2nc(C)cc(C)c12", + "O=c1ccc(-n2cccn2)nn1CC1CCN(C2CCCC2)CC1", + "CCc1nn(C)cc1C(=O)N1CC[C@H]2CC[C@]21c1nnc(C(C)C)o1", + "COCCN1CCC(NC(=O)c2cnn(-c3ccccc3)c2N)CC1", + "CCc1c[nH]c2ncnc(N3CCC(C(=O)N4CCOCC4)CC3)c12", + "Cc1nc2n(n1)CC(NC(=O)Nc1cccc(OCC(C)C)c1)CC2", + "CC(C)(C)C(=O)NCc1nc(-c2ccc(N3CCCCC3)nc2)no1", + "CCN(C(=O)c1cc(=O)n(-c2nc(C)cc(C)n2)[nH]1)C1CCCCC1", + "CCN(CC)C[C@]12COC[C@H]1CN(C(=O)c1nnn3ccccc13)C2", + "O=C(CCc1nc(C2CCCC2)no1)N1CCC(n2cccn2)CC1", + "CCC(C)Oc1ccc(NC(=O)N2CCCn3nc(N)cc3C2)cc1", + "CCOc1ncccc1NC(=O)N1CCn2nc(C(C)(C)C)cc2C1", + "Cc1nc(-c2cccc(NC(=O)NCCC3CCN(C)CC3)c2)no1", + "CN(C)C(=O)N1CCN(C(=O)Cc2[nH]nc3ccccc23)C(C)(C)C1", + "O=C(NCC1(N2CCCCC2)CCOCC1)c1ccc2[nH]cnc2n1", + "CCNC(=O)NCc1nn(CCN2CCCC2)c(=O)c2ccccc12", + "CCCCN(C)C(=O)c1nc(-c2ccnc(N3CCCCC3)c2)no1", + "CCCCOc1ccc(NC(=O)N2CCC(n3ccnn3)CC2)cc1", + "CC(C)(C)OC(=O)N1CCCN(c2cc(-c3ccncc3)[nH]n2)CC1", + "Cc1noc(C)c1CCC(=O)N1CCC(c2nc(C3CC3)n[nH]2)CC1", + "Cc1nc(NCCNC(=O)C(C)Oc2ccccc2)cc(N(C)C)n1", + "Cc1ccc(OCC2CCN(C(=O)c3cc(C(C)(C)C)[nH]n3)C2)nn1", + "CC(C)(C)OC(=O)N1CCC(c2nnc3ccc(C4CC4)nn23)CC1", + "CC(=O)NCC1CCn2ncc(C(=O)Nc3ncc(C(C)(C)C)s3)c2C1", + "CCn1c(SCC(N)=O)nnc1C(NC(=O)c1cccc(C)c1)C(C)C", + "Cc1cc2c(c(NC(=O)CC(C)N3CCCCC3=O)nn2C)c(=O)n1C", + "Cc1noc(C2(C)CCN(C(=O)c3n[nH]c4c3C[C@H](C)O[C@@H]4C)CC2)n1", + "COc1cccc(C2CCN(C(=O)NCc3nc(N(C)C)no3)CC2)c1", + "COc1ccc(CC(C)CNC(=O)N2CCn3cnnc3C2)cc1OC", + "CCCOc1nccnc1NC1CCN(C(=O)NCc2ccco2)CC1", + "CCCOc1nccnc1N1CCC(NC(=O)Cc2c(C)noc2C)C1", + "COc1ccc(OCCNC(=O)C2CCC(Cn3cnnn3)CC2)cc1", + "Cc1nc(-c2ncccn2)sc1C(=O)NCC1CCCN(C(C)C)C1", + "CSc1nc(C2CCC2)cc(N2CCN(Cc3cc(C)on3)CC2)n1", + "Cc1nc(C)c(CN2CCN(c3ncnc4c3CCCC4)CC2)s1", + "CCCc1cc2c(N3CCN(C4=NCC(C)(C)S4)CC3)ncnc2s1", + "CC(C)c1cc2c(N3CCN(C4=NCC(C)(C)S4)CC3)ncnc2s1", + "Cc1ccc(C)c(-n2ncc(NCc3nnnn3C(C)(C)C)c2C)c1", + "CCc1cc(N2CCN(c3nccc(N4CCCC4)n3)CC2)ncn1", + "Cc1ccc(N2CCN(c3nc(C)cc(N4CCCC4)n3)CC2)nn1", + "Cc1ncnc(N2CCN(c3ccnc(N4CCCC4)n3)CC2)c1C", + "Cc1ccc(Nc2cc(N[C@@H]3CCCC[C@@H]3N)nnc2C(N)=O)nc1C", + "CC(CO)(CO)Cn1cnc2c(N3CCCC(c4ccn[nH]4)C3)ncnc21", + "CCCCC(CC)CN1C(=O)C(O)=C(C(C)=O)C1c1cccs1", + "CCCCOC(=O)c1c(NC(=O)C2CCC2)sc2c1CCCC2", + "CCCCOc1ccc2cc(S(=O)(=O)NCC(C)C)ccc2c1", + "Cc1ccccc1CCC(=O)N1C2CCC1CC(S(C)(=O)=O)C2", + "Cc1ccc(NS(=O)(=O)CC23CCC(CC2=O)C3(C)C)cc1C", + "CC(C)(C)[Si](C)(C)Oc1ccc2oc(=O)c3c(c2c1)CCCN3", + "O=C(O)c1ccccc1OCCN1CCCC2(CCOCC2)C1", + "COCCOc1ccc(C(=O)N2CCC(OCC3CC3)C2)cc1", + "CC(C)[C@H](NC(=O)Cc1ccc2c(c1)CCC(C)(C)O2)C(=O)O", + "COc1cc(C(=O)NCCC2=CCCCC2)cc(OC)c1OC", + "CC1CCN(CC(C)OC(=O)c2ccc3c(c2)OCCO3)CC1", + "O=C(O)CCC(=O)Nc1ccc(OCCC2CCCCC2)cc1", + "CCCOC(=O)C1C2C=CC3(CN(C4CCCCC4)C(=O)C13)O2", + "CSC1(CNC(=O)[C@H]2OCCO[C@H]2c2ccccc2)CCOCC1", + "CCOC(=O)c1c(NC(=O)CCC2CCCC2)sc(C(C)=O)c1C", + "CSCC[C@H](NC(=O)Cc1ccc2c(c1)CCC(C)(C)O2)C(=O)O", + "CCOc1cc(C(=O)N(C)CC2CCCCO2)ccc1OCC(=O)O", + "COc1cc(OC)c(C2CCN(C)CC2OC(C)=O)c(O)c1C(C)=O", + "Cc1ccc(SCCC(=O)NCCC2=CCCCC2)cc1", + "CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12", + "CCN(CCO)CCCC(C)Nc1ccnc2cc(Cl)ccc12", + "O=C(NCC1CCN(C2CCCC2)CC1)Nc1ccccc1Cl", + "Cc1ccc(N2CCN(C(=O)N3CCCCCC3)CC2)cc1Cl", + "CCC(=O)N1CCCN(C(C)C(=O)Nc2cccc(Cl)c2C)CC1", + "CN(C)CCCNC(=O)C1CCN(C(=O)c2ccccc2Cl)CC1", + "COCC1(O)CCN(C(=O)NC2CCN(c3cccc(Cl)c3)C2)CC1", + "COCCCN1CCC(NC(=O)c2cc(Cl)c(N)c3c2OCC3)CC1", + "CS(=O)(=O)N1CCC(C(=O)N2CCC(COc3ccncc3Cl)CC2)CC1", + "COc1ccc(CNC(=O)N2CCCC(C)(OC)CC2)cc1OC(F)F", + "O=C(CN1CCC(Nc2cc(C(F)(F)F)ncn2)CC1)N1CCCCCC1", + "CN1CCN(CC#CCOC2CCN(Cc3nnc(C(F)(F)F)o3)CC2)CC1", + "COc1nccnc1N(C)CC1CCN(C2CCN(CC(F)(F)F)C2=O)CC1", + "O=C(CN1CCNCC12CCCCC2)NCc1ccc(F)cc1", + "CN(C)C(=O)CCNC(=O)N1CCC(Cc2cccc(F)c2)CC1", + "CC(C)Oc1cnccc1NC(=O)N1C2CCC1CC(CCF)C2", + "CC(O)C1CCN(C(=O)NC2CCCN(c3ccccc3F)C2)C1", + "CCC(CC)NC(=O)NCC1CC(=O)N(Cc2ccc(F)cc2)C1", + "CN1CCCCC1CN1CCN(S(=O)(=O)c2cc(F)cc(C(=O)O)c2)CC1", + "NC(=O)c1ccc(CNC2CCCCC23CCCC3)cc1", + "NC1CCC(C(=O)N2CCC(Oc3ccccc3)CC2)CC1", + "CC(C)c1ccc(CNC(=O)[C@]23CCOC[C@H]2CNC3)cc1", + "CN(C(=O)NC1CCC(O)CC1)C1CCc2ccccc2C1", + "CCOc1ccccc1OCCCCCc1c(C)n[nH]c1C", + "Cc1ccc2c(c1)c(C)c(C)n2CC(O)CN1CCOCC1", + "CC(C)(C)OC(=O)N1CCCC12CN(Cc1ccccc1)C2", + "CC(C)(C)OC(=O)N1CCC2(CN(Cc3ccccc3)C2)C1", + "Cc1ccc(N2CCOCC2)c(NC(=O)C2CCCCC2)c1", + "Cc1cccc(CC(=O)N2CCCN(C3CCOC3)CC2)c1", + "Cc1cc(NC(=O)CC(C)(C)C)ccc1N1CCCCC1=O", + "CC(C)(C)OC(=O)N[C@@H]1CN(Cc2ccccc2)CC12CC2", + "Cc1ccccc1C1CC(C)N(S(=O)(=O)CC(C)(C)CC#N)C1", + "CCCCN(CCCC)C(=O)CCn1c(=O)sc2ccccc21", + "CN(C)C(=O)c1cc2c(s1)CCC(C(=O)N1CCCCCC1)C2", + "Cc1ccc(C)c(CN2CCOC(C(=O)N3CCSCC3)C2)c1", + "CC(Oc1ccccc1)C(=O)N1CCCN(C2CCSC2)CC1", + "COc1ccc(C)cc1NC(=O)C(=O)NCC(O)C1CCCCC1", + "CC(C)C1CN(C(C)C(=O)NCc2ccc(C(=O)O)cc2)CCO1", + "O=C(OCc1ccccc1)N1CCCC(O)(CN2CCOCC2)C1", + "CCCN(CCC)C(=O)C(CCC(=O)O)NC(=O)c1ccccc1", + "COc1ccccc1OCC(=O)N1CCCN(C2CCOC2)CC1", + "COc1cc(OC)cc(C(=O)NCC2(N3CCOCC3)CCC2)c1", + "COc1cc(C)c(S(=O)(=O)N2CCN(C3CC3)C(=O)C2)cc1C(C)C", + "CCS(=O)(=O)N1CCC(NC(=O)C2(c3ccccc3OC)CC2)CC1", + "CCCN(CCC)C(=O)C1CCC(=O)N1S(=O)(=O)c1ccc(C)cc1", + "COc1cccc(C(CNC(=O)N2CCC(C)(C(=O)O)CC2)OC)c1", + "COC(=O)C(CC(C)C)NC(=O)CCNC(=O)c1cccc(OC)c1", + "COc1cc2c(cc1OC)CN(C(=O)N[C@@H](CC(C)C)C(=O)O)CC2", + "COC(=O)CCNC(=O)C(CC(C)C)NC(=O)c1ccc(OC)cc1", + "COC(=O)C(CC(C)C)NC(=O)CCNC(=O)c1ccc(OC)cc1", + "COC(=O)c1ccc(OC)c(S(=O)(=O)N2CCCN(C3CCSC3)CC2)c1", + "CCOC(=O)C1CCN(S(=O)(=O)CCNC(=O)c2ccc(OC)cc2)CC1", + "C[C@H](O)C(O)(C(=O)OCc1ccccc1NC(=O)CCC(N)C(=O)O)[C@H](C)O", + "CC(O)C(O)(C(=O)OCc1cc(O)ccc1NC(=O)CCC(N)C(=O)O)C(C)O", + "CC(c1ccccc1)N1CCCC(C(=O)N2CCSCC2)C1", + "Cc1cc(C)cc(CSCC(=O)NN=C2CCCCCC2)c1", + "O=C(CSCc1ccccc1)N1CCCN(C2CCSC2)CC1", + "O=C(CN1C[C@H]2CCC[C@@]2(c2nnc(C3CC3)o2)C1)NCC1CC1", + "Cn1cc(C2CCCN2C(=O)NC2C3CCOC3C23CCC3)cn1", + "CN1CCN(C(=O)c2ccc(CNC(=O)N3CCCC3)cc2)CC1", + "Cc1ncnc(N2CC3CN(C(=O)C4CCOCC4)CC3C2)c1C", + "Cc1nc(C2CC2)nc(N2CCN(C(=O)C3CCCO3)CC2)c1C", + "CN1CCN(C(=O)NCC2CC(=O)N(Cc3ccccc3)C2)CC1", + "O=C1CCOCCN1CCN1CCC2CN(c3ccccn3)CC21", + "CC(C)(C)c1ccc(NC(=O)N2CC(N3CCNC(=O)C3)C2)cc1", + "Cc1cc(N2C3CCC2CC2(C3)CN(C)C(=O)C(C)O2)nc(C)n1", + "CC(C)(C)OC(=O)N1CC2CN(c3cc4c(nn3)CCC4)CC2C1", + "NC(=O)NC(Cc1ccccc1)C(=O)NCC1CN2CCCC2CO1", + "O=C(O)C(C(=O)N1CCN(CCc2cnccn2)CC1)C1CCCC1", + "COc1ccccc1N1CCN(C(=O)NC2CCCCNC2=O)CC1", + "CC(=O)N1CCCN(C(=O)Nc2ccc(C(=O)NC(C)C)cc2)CC1", + "COc1ccnc(NCC23CC(NC(=O)[C@H]4C[C@@H]4C)(C2)C(C)(C)O3)n1", + "COC(=O)C1CCN(CCCNC(=O)c2cc3c(ccn3C)[nH]2)CC1", + "CC(=O)Nc1cccc(NC(=O)N2CCCN(C(=O)C(C)C)CC2)c1", + "CC(C)(C(=O)N1CCN(C(=O)c2ccccn2)CC1)N1CCOCC1", + "CC(C)(C(=O)N1CCN(C(=O)c2cccnc2)CC1)N1CCOCC1", + "CC(=O)NC1(C(=O)Nc2ccc(N3CCOCC3)cn2)CCCCC1", + "CCCCC(CC)C(=O)Nc1ccc(N2CCOCC2)c2nonc12", + "Cc1ncnc(OCC2CCN(C(=O)C3CCC(=O)NC3)CC2)c1C", + "CC(C)C(=O)Nc1ncccc1C(=O)NC1CN(C(=O)OC(C)(C)C)C1", + "CC(C)C(=O)Nc1cc(C(=O)N2CCN(C3CCS(=O)(=O)C3)CC2)ccn1", + "Cc1nn(CCNC(=O)C2CCN(S(C)(=O)=O)CC2)c(C)c1-c1ccco1", + "N[C@@H](CCCCNC(=O)OCc1ccc([N+](=O)[O-])cc1)C(=O)N1CCCC1", + "CC1(C)CC(NCc2csc(-c3ccccn3)n2)CC(C)(C)N1", + "CCCCN1CN=C(Nc2nc(C)c3cc(CC)ccc3n2)NC1", + "CCc1c(C)nc(C)nc1N1CCN(c2nc(C)cc(C)n2)CC1", + "Cc1nc(N2CCN(c3ncncc3C)CC2)cc(C(C)(C)C)n1", + "CCCc1c(NC(=O)N[C@@H](CCC)C(N)=O)cnn1-c1cc(C)ccn1", + "Cc1nc(N2CCOCC2)cc(N2CCN(Cc3cnoc3C)CC2)n1", + "CCOc1cc(NC[C@@H]2CC(=O)N(CCOC)[C@H]2c2cnn(C)c2)ncn1", + "COc1ccc2nnc(CNC(=O)C3CCCN(C(=O)OC(C)(C)C)C3)n2n1", + "CCCn1cnc2c(NCc3ccc(C)s3)nc(N[C@H](CC)CO)nc21", + "COC(=O)CC[C@@]1(C)C(C)=CC(=O)[C@]23COC[C@H]2CCC[C@@H]31", + "CCCCCCCC(=O)c1c(O)cc(O)cc1CC(=O)OCC", + "COc1cc(OC)c(C(=O)OC2CC(C)CC(C)C2)cc1OC", + "Cc1cc(C(=O)NC(CCO)C2CCCCC2)c(C)n1CC(F)(F)F", + "CN(C)C1CCC2C(C1)OCCN2S(=O)(=O)CCc1ccc(F)cc1", + "CC(=O)N1CCCN(c2ccc(F)cc2NC(=O)NC(C)(C)CO)CC1", + "CN1CCOC(CNC(=O)c2ccccc2N2CCCCC2)C1", + "CCN(CC)c1ccc(C(=O)N2CCN3CCOCC3C2)cc1", + "CC1COCCN(C(=O)Nc2ccccc2N2CCCCC2)C1", + "O=C(NCCc1cccnc1)N1CCC(C2CCOCC2)CC1", + "CC(O)c1cccc(N2CCC(C(=O)N3CCCCC3)CC2)n1", + "CC(C)c1cncc(NC(=O)C2CCC(C(=O)N(C)C)CC2)c1", + "CCc1cccnc1NC(=O)C1CCCN1C(=O)CC(C)(C)C", + "CC(C)[C@H](N)C(=O)N1CCC2(CC1)CNCc1ccccc1O2", + "Cc1cccc(NC(=O)NC2CCN(CC3CCOC3)CC2)c1", + "CCc1nc(C(C)C)ccc1C(=O)N1CCCN(C(C)=O)CC1", + "COC(=O)[C@H](CC1C=NC=N1)NCC12CC3CC(CC(C3)C1)C2", + "Cc1ccc(NC(=O)C(=O)NC2CC(C)(C)NC(C)(C)C2)cc1", + "CCCOc1ccc(CN2CCC(NC(=O)C3CCC3)C2)cn1", + "O=C1CCCN1CC(=O)N1N=C2CCCCC2C12CCCCC2", + "CN(C)c1cccc(C(=O)N2CCCN(C3CCOC3)CC2)c1", + "CCCCNC(=O)c1cccc(NC(=O)NC2CCCCC2)c1", + "O=c1ccc(C2CC2)nn1CC1CN(CC2(O)CCCCC2)C1", + "c1nc(OCC2CCN(CC3CCOC3)CC2)cc(C2CC2)n1", + "Cc1ccc(OC2CCN(C(=O)CCC3CCCC3)CC2)nn1", + "O=c1ccc(C2CC2)nn1C1CCN(CC2CCOCC2)CC1", + "CCCOc1ccc(CN2CCN(C(=O)C3CCC3)CC2)cn1", + "Cc1ccc(NC(=O)N2CCCN(C3CCOC3)CC2)cc1C", + "Cc1cccnc1OCC1CCN(C2CCCCNC2=O)CC1", + "O=C(NCCc1ccccc1)N1CCN(CC(O)C2CC2)CC1", + "CCCCC1CCC(c2nc(C#N)c(N3CCOCC3)o2)CC1", + "CN(C)c1cccc(C(=O)NCC2(N3CCOCC3)CCC2)c1", + "CC(C)c1csc(-c2ccc(S(=O)(=O)NCCN3CCCCC3C)s2)n1", + "CCOC1(C)CCN(C(=O)c2cc(N3CCOCC3)ccn2)CC1", + "COC(=O)C(c1cccnc1)N1CCC(CO)(NCC2CC2)CC1", + "COCC(C)NC(=O)C1CCCN(C(=O)Nc2cccc(C)c2)C1", + "CCOc1ccccc1CNC(=O)NC1CCC(C(=O)NC)CC1", + "CC(C)c1noc([C@]23CCC[C@H]2CN(CC2(CC(=O)O)CC2)C3)n1", + "O=C(NCCN1CCOCC1)N1CCCOC(c2ccccc2)C1", + "Cc1cccc(C(CNC(=O)N2CCOCC2)N2CCOCC2)c1", + "CCOC(=O)N1CCC(NCCNC(=O)c2ccccc2C)CC1", + "Cc1cc(OCC2CCCN(C(=O)NC3CCOCC3)C2)ccn1", + "O=C(NCCCN1CCOCC1)c1ccnc(OC2CCCC2)c1", + "CC(C)(C)C(=O)Nc1ccccc1C(=O)NCCN1CCOCC1", + "COc1c(C)cnc(CN2CCOC(C(=O)N3CCCC3)C2)c1C", + "CC(C)(C)OC(=O)N1CCC(COc2cc3c(nn2)CCC3)CC1", + "CCOc1ncccc1CN(C)C(=O)CC1CCN(C(C)=O)CC1", + "CCOc1ccc(/C=N/NC(=O)CN2CCCCC2)cc1OCC", + "CN(C)c1ccc(C2(C(=O)NCCN3CCS(=O)(=O)CC3)CC2)cc1", + "Cc1c(S(=O)(=O)N2CCN(CC(C)(C)O)CC2)c2ccccc2n1C", + "CCCSc1nc(NCCOCCO)c2sc3c(c2n1)COC(C)(C)C3", + "CCOC(=O)C1CCN(c2cc(=O)n(C3CCCCC3)c(=O)[nH]2)CC1", + "CC(C)(C)OC(=O)N1CC[C@@H](NC(=O)OCc2ccccc2)[C@@H](N)C1", + "CCOCC(=O)NCC1CCN(C(=O)Nc2ccccc2OC)CC1", + "CC(C)(C)OC(=O)N1CC[C@H](NC(=O)OCc2ccccc2)[C@H](N)C1", + "COC(=O)[C@H](Cc1ccccc1)NC(=O)NCCNC(=O)OC(C)(C)C", + "COC(=O)[C@H](CCCCn1cccc1CCC(=O)O)NC(=O)CNC(C)=O", + "COC(=O)c1ccc(OC)c(S(=O)(=O)NCC2CCN(C(=O)N(C)C)CC2)c1", + "COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCCN1CCOCC1", + "Cc1cnn(C2CC3CCC(C2)N3C(=O)CSC2CCCC2)c1", + "O=C(CC1CCCC1)N1CCN(Cc2nc(C3CC3)cs2)CC1", + "O=C(NC1CCCC12CC2)N1CC(Cn2cnnc2)C2(CCC2)C1", + "Cc1cccnc1OC1CCN(Cc2nnc(C(C)C)n2C)CC1", + "COc1ccc(C2(CNC(C)c3nnnn3C)CCCCC2)cc1", + "Cc1noc(C2CCN(Cc3cn(C)nc3C3CCCC3)CC2)n1", + "CC(C)(C)NC(=O)N1CC2CN(c3ccc(C4CC4)nn3)CC2C1", + "Cc1nc(N2CCN(Cc3coc(C)n3)CC2)cc(C(C)(C)C)n1", + "CC(C)c1nc(N2CCCC3(C2)NC(=O)NC3=O)cc(C(C)(C)C)n1", + "Cc1cc(N2C[C@H]3OC(=O)N(C4CCN(C(C)C)CC4)[C@H]3C2)ncn1", + "Cc1nc(CN2CCC(COc3ccc(C(C)(C)C)nn3)CC2)no1", + "O=C(C1CCN(C(=O)N2CCCC2)CC1)N1CCC(c2n[nH]c(=O)o2)CC1", + "COC(=O)C1CN(C(=O)NCc2ccnc(N3CCN(C)CC3)c2)CCO1", + "Cc1nc(C)c(CN2CCN(c3ccc(C(C)(C)C)nn3)CC2)s1", + "CCn1nc(C)cc1C(=O)NCCCN1CCN(c2ncccn2)CC1", + "CC(NC(=O)OC(C)(C)C)C(=O)NCc1nnc2ccc(N3CCCC3)nn12", + "CC(C)C(O)CC(=O)N1CCC(Cc2ccccc2)CC1", + "COc1ccc(NC(=O)[C@@H]2C[C@H](C)CC[C@H]2C(C)C)cc1", + "CCCCOc1ccc(C(=O)CCN2CCCCC2)cc1", + "CC1CCCN(CC(O)COc2ccc3c(c2)CCC3)C1", + "COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1O", + "COc1cc(CNC(=O)CCCC/C=C\\C(C)C)ccc1O", + "CC(CN1CCOCC1)OC(=O)c1ccc(C(C)(C)C)cc1", + "C=CCc1ccccc1OCC(O)CN1CC(C)OC(C)C1", + "CCCOC(=O)c1c(NC(=O)C2CCCCC2)sc(C)c1CC", + "CC(C)CC(CO)NC(=O)CC(O)CC(=O)Cc1ccccc1", + "COc1cc(C(C)=O)ccc1OCC(O)CN1CCCCCC1", + "COCCC(C)(O)CNC(=O)C1(c2ccccc2)CCOCC1", + "COc1cc(C2NCCC3(OCCO3)C2(C)C)cc(OC)c1OC", + "CC(C)(O)CC(CO)NC(=O)CC(O)CC(=O)Cc1ccccc1", + "CC(C)(C)OC(=O)N1C[C@@H](CO)O[C@@H](COCc2ccccc2)C1", + "CCOc1cc(C(=O)NCC2CCCO2)cc(OCC)c1OCC", + "Cc1ccc(SCCC(=O)NCCSC2CCCCC2)cc1", + "CCCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C", + "CCCCN1CCCCC1C(=O)Nc1c(C)cccc1C", + "Cc1ccccc1C(C)(C)CNC(=O)NC1CCCOCC1", + "O=C(CCC1CCCCCC1)N1CCC(c2cnco2)CC1", + "Cc1cc(OCC2CCCN(CC3CCCCO3)C2)ccn1", + "Cc1cnccc1OCC1CCN(CC2CCCOC2)CC1", + "COCCN1CCC(NC(=O)CCCc2ccccc2)CC1", + "COc1cc(CN2CCN(C3CCCC3)CC2)cc(OC)c1", + "CC(C)(C)NC(=O)C1CCN(CCCOc2ccccc2)C1", + "Cc1cc2c(o1)CC(C)(C)CC2NC(=O)NC1CCC(O)CC1", + "COCCN1CCCN(C(=O)C(C)c2cccc(OC)c2)CC1", + "CO[C@@H]([C@@H]1CCCN1)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1", + "Cc1ccc(C(C)C)c(OCC(=O)N2CCN(CCO)CC2)c1", + "COc1cc(CN2CCC(C(=O)NC(C)(C)C)C2)cc(OC)c1", + "CC(C)(C)c1ccc(OCC(=O)NCCN2CCOCC2)cc1", + "CC1CCN(CC[C@H]2CCCN2S(=O)(=O)c2cccc(O)c2)CC1", + "CCOC(=O)c1cc(CC)sc1NC(=O)CCNC1CCCCC1", + "CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(C(C)=O)c1", + "CCOc1cc(OCC)cc(C(=O)NCCCN2CCOCC2)c1", + "CC(C)c1nc(NCCCN(C)C)c(C#N)c2c1CCCC2", + "CN1CCCC(N2CCN(C(=O)NCc3ccccc3)CC2)C1", + "Cc1cc(N2CCN(C(=O)[C@H]3CC3(C)C)CC2)nc(C(C)C)n1", + "Cn1nc(C2CC2)nc1CNC1(CO)C2CC3CC(C2)CC1C3", + "Cc1cc(C)nc(N2CCN(C(=O)C3C(C)(C)C3(C)C)CC2)n1", + "CCN1CCN(C2CCN(C(=O)CCc3ccccn3)C2)CC1", + "O=C(CC1CCCC1)N1CCCCC1c1nncn1CC1CC1", + "CCOC(=O)C1CCC(NC(=O)N2CCC(c3cnn(C)c3)C2)CC1", + "CCN1CCN(C(=O)CC2CCN(C(=O)c3ocnc3C)CC2)CC1", + "COc1nn(C)cc1C(=O)N1CCC(C(=O)N2CCCC(C)C2)CC1", + "CNC(=O)NCC(=O)NCC1CCN(CC(O)c2ccccc2)CC1", + "O=C(C(O)C1CCOCC1)N1CCC(c2nnc3n2CCCC3)CC1", + "Cc1ccc(NC(=O)NC(C)[C@@H]2C[C@H](C(=O)O)C2(C)C)c(N(C)C)n1", + "Cc1cc(=O)c(OCC(=O)N2CCCN(S(=O)(=O)N3CCCC3)CC2)cn1C", + "Cc1nccc(CNC(=O)Nc2cc(C(C)(C)C)nn2C(C)(C)C)n1", + "CC(NC(=O)NC1CC(C)(C)NC(C)(C)C1)c1nnc2ccccn12", + "CCN(CC)CC(=O)NCC1CC(Nc2ncnc3cc(C)[nH]c23)C1", + "Cc1c(NC(=O)N2CCC(c3ccnn3C)CC2)cnn1CC(C)C", + "CC(C)c1noc(CN2CCN(c3ccc(C(C)(C)C)nn3)CC2)n1", + "CCc1cc(N2CCN(Cc3nnc(C)o3)CC2)nc(C(C)(C)C)n1", + "Cn1cc(C(=O)Nc2cnn(CCN3CCOCC3)c2)c(C(C)(C)C)n1", + "Cn1c(=O)[nH]c(=O)c2c1nc(N1CCCCC1)n2CCN1CCCCC1", + "COCCc1nsc(NC[C@@H]2CC(=O)N(C(C)(C)C)[C@H]2c2cnn(C)c2)n1", + "CC1CCC(NC(=O)CN2CCN(c3ncnc4c3nnn4C)CC2)CC1", + "CC/C=C\\C[C@H]1C(=O)C=C[C@@H]1CCCCCCCC(=O)O", + "CC/C=C/CC1=C(CCCCCCCC(=O)O)CCC1=O", + "Cc1n[nH]c(C)c1CC(C)C(=O)NC1CCCC12CCOCC2", + "CCCc1nc(C)c(CNC(=O)N[C@@H]2C[C@H]2C2CCCCC2)o1", + "CC(=O)N1CCC(NC(=O)NC23CC4CC(CC(C4)C2)C3)CC1", + "COc1c(N)ccc2c1CCC[C@H](N1CCN(CCO)CC1)C2", + "CCCCNC(=O)CC1CCN(C(=O)c2[nH]c(C)cc2C)CC1", + "CN1CCN(CC#CCOC2CCN(C(=O)C3CC3)CC2)CC1", + "CC(C)N1CCC(CNC(=O)NCCOc2ccccc2)CC1", + "CCCCOc1ccc(NC(=O)NCC2CCN(C)CC2)cc1", + "CC(C)(C)c1ccc(=O)n(CC2CN(C3CCCCC3O)C2)n1", + "CCN1CCCC1CNC(=O)CC1(n2cccc2)CCOCC1", + "CC(C)(C)c1csc(C2CN(C(=O)NC3CCCCC3)CCO2)n1", + "CC(C)c1cc(C(=O)NCC2(N3CCCCC3)CCOCC2)no1", + "O=C(CC1CC2CCC(C1)N2)N1CCN(C(=O)C2CCCO2)CC1", + "Cc1nc(C)c(C)c(OCC2CCN(C(=O)OC(C)(C)C)CC2)n1", + "Cc1nn(C(C)C)c(C)c1S(=O)(=O)N1CC2(CCOCC2)C1C1CC1", + "Cc1csc(=O)n1CCC(=O)N1CCC(CCN2CCOCC2)CC1", + "CC(C)C(=O)NCCS(=O)(=O)N1CCN(CCc2ccccc2)CC1", + "CN(C)C(=O)Oc1cc(OC(=O)N(C)C)cc(C(O)CNC(C)(C)C)c1", + "COCCn1c(C)cc(C)c(C(=O)N2CCN(S(=O)(=O)C(C)C)CC2)c1=O", + "Cn1cc(N2CCN(C(=O)C3CC4CCCC(C3)C4N)CC2)cn1", + "CC(C)(C)c1ncc(NC(=O)N2CCCC(N3CCCC3)C2)cn1", + "CCCN1CCN(C(=O)C2CCCN(c3nccc(C)n3)C2)CC1", + "CC(C)(C)C(=O)N1CCN(c2ccc(N3CCCCC3)nn2)CC1", + "CN(CCN1CCOCC1)C(=O)C1CCC(Nc2cnccn2)CC1", + "CN(Cc1nnc2n1CCN(C)C2=O)C(=O)CC1CCC(C)(C)CC1", + "CCC(C)(OC)C(=O)N1CCc2nc(N3CCN(C)CC3)ncc2C1", + "CC(C)(O)CN1CCN(C(=O)Nc2cccnc2N2CCCC2)CC1", + "CN1CCC(N2CCN(S(=O)(=O)c3cc4n(c3)CCCNC4=O)CC2)CC1", + "CC(C)(C)NC[C@H](O)COc1ccccc1C1CCCC1", + "CC(C)(C)NC[C@@H](O)COc1ccccc1C1CCCC1", + "Cc1cc(C)c(C)c(OCC(O)CN2CCCCC2C)c1", + "CC(C)(C)c1ccc(OCC(O)CNC2CCCC2)cc1", + "CC(C)NCC(O)COc1ccc(CCOCC2CC2)cc1", + "COc1cc(CNC(=O)CCCCCCC(C)C)ccc1O", + "CC(C)NC[C@H](O)COc1ccc(CCOCC2CC2)cc1", + "Cc1ccc(C(C)C)c(OCC(O)CNCC2CCCO2)c1", + "CCCCCCCCCC(=O)NCc1ccc(O)c(OC)c1", + "Cc1cccc(S(=O)(=O)N(C)[C@H](C)CCN2CCC(C)CC2)c1", + "CCCN1CCCc2cc(CCNS(=O)(=O)CC(C)C)ccc21", + "CCC(C)N1CCN(Cc2cc(OC)c(OC)c(OC)c2)CC1", + "CCOc1ccc(CNCCCN2CCOCC2)cc1OCC", + "CN(CC(=O)N(C)C1C2CC3CC(C2)CC1C3)C1CCS(=O)(=O)C1", + "CC1(CNC(=O)C2CCCOC2)CCN(C(=O)C2CCCOC2)C1", + "O=C(CCC1CCCCC1)N1CCN(C(=O)C2CCS(=O)(=O)C2)CC1", + "O=C(NC1CCC(C(=O)NS(=O)(=O)CC2CCC2)CC1)C1CCCC1", + "COCc1nc(C)cc(NC2CCN(CC3CCCC3)CC2)n1", + "CC(C)(C)C(=O)N1CCCC(Cn2cc(C3CCCC3)nn2)C1", + "Cc1nccn1CCCC(=O)N1CCC(CN2CCCC2)CC1", + "CC1CCN(C(=O)Nc2cc(C(C)(C)C)nn2C)CC12CCC2", + "CC1CC(C)CN(C(C)(C)CNC(=O)NCc2cccnc2)C1", + "Cc1nccn1CC1CCCN1C(=O)CC1(CN)CCCCC1", + "CCC(OC1CCCCC1)C(=O)NC(C)c1nnc2n1CCCC2", + "Cc1cc(C)n(CC(=O)NCC2(N3CCOCC3)CCCCC2)n1", + "CC[C@@H](C)[C@@H](CO)NC(=O)C1CCCN(c2nc(C)cc(C)n2)C1", + "Cc1noc([C@H]2C[C@H](O)CN2CC2CCN(C(=O)CC(C)C)CC2)n1", + "CCc1onc(C)c1NC(=O)NCC1(N2CCOCC2)CCCCC1", + "COCCn1nc(C2CCCN(C(=O)CC(C)C)C2)n(C2CC2)c1=O", + "CCC(CC)n1nc(C(=O)N2CCN(C3CCS(=O)(=O)C3)CC2)cc1C", + "Cn1cc(NC(=O)N2CCCC(CS(C)(=O)=O)C2)c(C2CCCCC2)n1", + "CCn1cnc(S(=O)(=O)N2CCC(C(=O)NC3CCCCCC3)CC2)c1", + "CN(CC1CCN(C(=O)OC(C)(C)C)CC1)c1cc(=O)n(C)c(=O)n1C", + "CCn1cc(N2CCCC(NC(=O)OC(C)(C)C)C2)c(=O)n(CC)c1=O", + "CC1CCN(C(=O)c2cc(S(=O)(=O)N(C)CC(=O)NC(C)C)cn2C)CC1", + "CN(C)C(=O)Cn1cc(C(=O)NCC2(N3CCOCC3)CCCCC2)nn1", + "CC(=C\\C(=O)O)/C=C(\\C)CC(C)CCCCC(O)C(CO)C(=O)O", + "Cc1noc(C)c1C(C)CNC(=O)N(C)C1CCC(C)(C)CC1", + "NC(=O)C1(N2CCCCC2)CCN(C(=O)C2CCCCC2)CC1", + "CC(C)COC(C)c1noc(CN(C)C(=O)C2C(C)(C)C2(C)C)n1", + "CN(C)c1cccc(CNC(=O)NC2CCN(C(C)(C)C)CC2)n1", + "c1c(CN2CCC(NC3CCOCC3)CC2)nnn1C1CCCC1", + "CC1Nc2ccnn2C(C)C1CCC(=O)NCC(C)N1CCOCC1", + "CC(C)(C)n1cc(NC(=O)N2CCC[C@@H](CN3CCOCC3)C2)cn1", + "CCC(C)n1nc(NC(=O)N2CCCN(C(=O)C(C)C)CC2)cc1C", + "C[C@@H](O)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)[C@@H](C)O", + "CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1", + "O=C(CC1CCCCC1)N1CCCSCC1CN1CCOCC1", + "CC(C)CC1C(=O)NCCCN1C(=O)COC1CCC(C)CC1", + "CN(CC1(O)CCCC1)C(=O)NC1CCOC2(CCCCC2)C1", + "COCC1CN(C(=O)NCC2(C3CCC3)CCC2)CC(C)(C)O1", + "CCOC(=O)CN1CCC(OC2CC(NC(=O)OC(C)(C)C)C2)CC1", + "CS(=O)(=O)N1CCC[C@@H]1CNC(=O)NCC1(N)C2CC3CC(C2)CC1C3", + "CCC(C)[C@H](NC(=O)N1CCN(C(=O)N[C@H](C(=O)O)C(C)CC)CC1)C(=O)O", + "O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O", + "CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@H](C)Cl)N(C)C1", + "O=C(CN1CCC[C@@H]1CO)NCC1(N2CCOCC2)CCCCC1", + "C[C@@H]1CN(C(=O)NCC2CCOC3(CCC3)C2)C[C@H](C)N1CCO", + "CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](OP(=O)(O)O)[C@@H](O)[C@H]2O)[C@H](C)Cl)N(C)C1", + "CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](C)O)N(C)C1", + "CS(=O)(=O)NCC1CCCCN1C(=O)NCC1(N2CCSCC2)CCCC1", + "CCCCOC(=O)CCCCCCCCC(=O)OCCCC", + "N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)[C@H](O)[C@H]2N)[C@@H](CO)O[C@H]1O", + "CCCCCCCCCCCCN1CCCCCC1=O", + "CCCCCCCC/C=C\\CCCCCCCC(N)=O", + "CCCCCCCCCCCCCCCC(=O)NCCO", + "CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)CO", + "CCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)CO", + "CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](N)CO", + "CCCCCCCCCCCCCCC(O)C(O)C(N)CO", + "O=c1c2c(-c3ccc(Cl)cc3)csc2ncn1/N=C/c1c(F)cccc1F", + "O=C(Nc1ccc(Oc2ccc(Cl)cc2)c(Cl)c1)c1cc(I)cc(I)c1O", + "N#Cc1c(-c2ccccc2Cl)c2c([nH]c1=O)-c1ccccc1OC2", + "FC(F)(F)c1cc(Oc2ccc(-n3ncc4ccccc43)cc2)n2ncnc2n1", + "O=[N+]([O-])c1ccc2c(c1)nc(-c1ccccc1)c1cc([N+](=O)[O-])ccc12", + "N#Cc1cccc(-n2ccc(-c3nc(-c4n[nH]c5ccccc45)no3)n2)c1", + "Brc1cncc(-c2nnc3sc(Cc4cccc5ccccc45)nn23)c1", + "Nc1ncc(C#Cc2c(F)ccc(NS(=O)(=O)c3cc(Cl)cc(CO)c3Cl)c2F)cn1", + "Cc1[nH]n(-c2nc3c(Cl)c(Cl)ccc3[nH]2)c(=O)c1C1OC(=O)c2ccccc21", + "Clc1ccccc1-c1noc(Cc2nc(-c3ccc4c(c3)OCO4)cs2)n1", + "Clc1cccc2c(-c3nnnn3-c3ccc4ccccc4c3)c[nH]c12", + "N#Cc1c(N)nc2sc(C(=O)Nc3ccc(Cl)cc3)c(N)c2c1-c1cccs1", + "Fc1ccc(Nc2nc(-c3ccncc3)nc3ccccc23)cc1F", + "Nc1c(C(=O)Nc2ccc(F)c(F)c2)sc2nc(-c3ccncc3)ccc12", + "O=C(c1cc(-c2ccco2)on1)N1CC(Oc2nc3c(C(F)(F)F)cccc3s2)C1", + "NC(=O)c1ccc(N(C(N)=O)c2c(F)cccc2F)nc1-c1ccc(F)cc1F", + "O=S(=O)(c1ccc2nncn2c1)N(Cc1cc(F)cc(F)c1)c1cc(F)cc(F)c1", + "CC1=NN=C(c2cc3c(F)cccc3s2)c2cc3oc(=O)[nH]c3cc2C1", + "O=C(Nc1ccccc1-c1nc2ccccc2s1)c1ccnc(F)c1", + "c1ccc(-c2ccc(-c3nn4c(-c5ccccc5)nnc4s3)o2)cc1", + "N#Cc1sc2nnc(-c3ccccc3)c(-c3ccccc3)c2c1N", + "COc1cc2cc(Oc3ccc4ccc(=O)oc4c3)c(=O)oc2cc1O", + "Oc1cccc(-c2nc3cnc(Br)cn3c2Nc2ccc3c(c2)OCO3)c1", + "O=C(N/N=C(/c1ccccc1)c1cccnc1)c1ccc(Cl)cc1Cl", + "O=C1/C(=C/c2ccc(Cl)c(Cl)c2)CNC/C1=C\\c1ccc(Cl)c(Cl)c1", + "Cc1nc(C#Cc2ccnc(Cl)c2)c(C)n1-c1ccc(OC(F)(F)F)cc1", + "Fc1ccc(Cl)c(COc2cccc3onc(Nc4cccnc4)c23)c1", + "O=C(CSc1ncnc2c1nnn2Cc1ccc(F)cc1)c1ccc(Cl)cc1", + "O=C(Nc1ccncc1)c1ccccc1C(=O)c1ccc(Cl)cc1", + "Cn1c2c(c3cc(O)ccc31)C(=O)C(Nc1ccc(Cl)cc1)=CC2=O", + "Cc1nc2c(sc(=S)n2-c2ccccc2)c(=O)n1/N=C/c1ccc(Cl)cc1", + "COc1c(Cl)ccc2oc3cc4c(c(OC)c3c(=O)c12)[C@H]1C=CO[C@H]1O4", + "CN(c1ccc(F)cc1)S(=O)(=O)c1ccsc1-c1nc(-c2cccc(F)c2)no1", + "COc1ccc(OC)c(-c2cc(C(F)(F)F)c3c(n2)sc2c(=O)cc(O)[nH]c23)c1", + "COc1cc(C(F)(F)F)ccc1-c1ncnc2cc(S(=O)(=O)Nc3nccs3)ccc12", + "Cn1c(C(=O)Nc2ccccc2F)cc2c(=O)oc3ccccc3c21", + "O=C(CSc1ccc(-c2ccc3c(c2)OCO3)nn1)c1ccc(F)cc1", + "O=C(Nc1ccc(-c2cn3cccnc3n2)cc1)c1ccccc1F", + "Cc1c(-c2nn3c(-c4cccc(F)c4)nnc3s2)cnn1-c1ccccc1", + "O=C(Nc1nnc(-c2ccccc2)o1)c1ccc2ccccc2c1", + "O=C(Oc1ccc(NC2=NS(=O)(=O)c3ccccc32)cc1)c1cccnc1", + "O=C(Nc1ccc2nc(-c3ccco3)[nH]c2c1)c1cccn2ccnc12", + "O=c1nc[nH]c2c(-c3nc4ccccc4[nH]3)c(Nc3ccccc3)sc12", + "O=C(CSc1nc2ccccc2o1)c1ccc2ccccc2c1", + "CCOC(=O)c1c2c3c(cccc3[nH]c1=O)C(=O)c1ccccc1-2", + "Cn1c(=O)c2c(O)c(-c3ccccc3)c(=O)oc2c2ccccc21", + "O=c1c2c3c(ccc2cc2n1CCc1cc4c(cc1-2)OCO4)OCO3", + "O=C(Nc1ccc(F)cc1)c1cnc(SCc2cc(OC(F)(F)F)ccc2B(O)O)nc1", + "COc1cc(/C=N/NC(=O)c2cc3cc(Br)ccc3o2)cc(Cl)c1OCC(=O)O", + "CNC(=O)c1cc(C#N)cc(C)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl", + "C[C@H]1Cc2c([nH]c3cc(Cl)c(F)cc23)[C@@]2(N1)C(=O)Nc1ccc(Cl)cc12", + "O=C1CSC(N/N=C/c2cn(Cc3ccc(Cl)cc3Cl)c3ccccc23)=N1", + "Clc1cccc(-n2nnnc2NCc2ccccc2Oc2ccccn2)c1Cl", + "O=C1CC(c2nc(-c3ccccc3Cl)no2)CN1Cc1ccc(F)cc1F", + "CC1=NN(c2ccccc2)C(=O)C1/C(=N/NC(=O)c1ccc(Cl)cc1)C(F)(F)F", + "COc1ccc(-n2ccnc(SCC(=O)c3ccc(F)cc3)c2=O)cc1Cl", + "COc1cc(OC)nc(Oc2ccccc2C(=O)Oc2ccc(F)cc2Cl)n1", + "O=C(OC1CCN(c2ccccc2Cl)C1=O)c1n[nH]c(=O)c2ccccc12", + "Nn1c(Cc2ccccc2)nc2scc(-c3ccc(Cl)cc3)c2c1=O", + "Cc1[nH]nc2ncc(C(=O)Nc3ccc(Oc4ccncc4)c(Cl)c3)cc12", + "O=C(Nc1ccc2c(c1)OCCO2)c1cccc2c(Cl)cccc12", + "CC(C(=O)c1ccc(F)cc1)n1cnc(-c2ccc(F)cc2)cc1=O", + "O=C(CNC(=O)c1ccccc1)OCc1cc(-c2ccc(F)cc2F)on1", + "C=CC(=O)Nc1cc(NC(=O)c2cnn(-c3ccccc3F)c2)ccc1F", + "Cc1nnc(-c2cc3ccccc3n2CC(=O)Nc2ccc(F)cc2F)o1", + "Cn1ncnc1[C@H]1c2n[nH]c(=O)c3cc(F)cc(c23)N[C@@H]1c1ccc(F)cc1", + "O=C(NCCc1csc(-c2ccc(C(F)(F)F)cc2)n1)c1ccc(F)cc1", + "Cc1ccc(-c2cc(-c3ccc(F)cc3)nc(N)c2C#N)cc1", + "O=c1c2cc(-c3ccccc3)nn2ccn1Cc1ccccc1F", + "Cc1oc(-c2ccccc2)nc1Cc1noc(-c2cccc(F)c2)n1", + "Cc1nc(-c2cccc(-c3noc(COc4ccc(F)cc4)n3)c2)cs1", + "O=C(Nc1nccs1)C(c1cc(F)ccc1O)N1Cc2ccccc2C1=O", + "O=C(c1cc(=O)c2ccccc2o1)N1CC(S(=O)(=O)c2ccc(F)cc2)C1", + "COc1nc2c(c(-c3ccco3)c1C#N)CCc1ccccc1-2", + "CC(=O)Nc1ccc2oc(-c3cccc4ccccc34)nc2c1", + "Cc1ccc2cccc(NC(=O)c3cc4ccccc4o3)c2n1", + "CC(=O)COc1nc(-c2ccccc2)cc(-c2cccs2)c1C#N", + "Cc1ccsc1/C=N/NC(=O)c1cc2c(ccc3ccccc32)o1", + "COc1ccc(-c2csc3[nH]c(=S)n(-c4ccccc4)c(=O)c23)cc1", + "O=C1CC2c3ccccc3C1C1C(=O)N(c3cccnc3)C(=O)C21", + "Cc1ccc2nc(-c3ccc(NC(=O)c4ccco4)cc3)oc2c1", + "O=C(NCc1ccc(-c2ccco2)nc1)c1cc2ccccc2o1", + "O=C(NCc1cncc(-c2ccoc2)c1)c1cc2ccccc2o1", + "CN1C(=O)c2cc(NC(=O)c3ccco3)ccc2Oc2ccccc21", + "O=C(Nc1ccc(O)c(C(=O)O)c1)c1cccc(NC(=O)c2ccco2)c1", + "O=C(Nc1ccc2ncccc2c1)Nc1ccc2ncccc2c1", + "O=C(Nc1ccc2ccccc2c1)c1ccc(-n2cccn2)nc1", + "O=C(N(c1ccccc1)c1ccccc1)n1nnc2ccccc21", + "c1ccc2c(c1)OCC(c1nn3c(C4COc5ccccc5O4)nnc3s1)O2", + "O=C(O)c1cc(Nc2ccccc2C(=O)O)nc(Nc2ccccc2C(=O)O)n1", + "COc1cccc(-c2cc3nc(-c4cccnc4)c(C#N)c(N)n3n2)c1", + "CCOC(=O)c1nnn2c1nc(Sc1nc3ccccc3[nH]1)c1ccccc12", + "O=c1cc(CSc2nnnn2-c2ccccc2)nc2nc(-c3ccccc3)[nH]n12", + "C[C@@H]1CC(=O)c2c(ccc3c2C(=O)c2cccc(O)c2C3=O)C1", + "CC1(O)CC(=O)c2c(cc(O)c3c2C(=O)c2cccc(O)c2C3=O)C1", + "O=C(CNc1ccc2ccccc2c1)N/N=C/c1cc(Br)c(O)c(Br)c1O", + "CC(=O)c1nn(-c2cccc(C)c2)cc1C(=O)c1cccc(Br)c1", + "CC(=O)N1N=C(c2ccc(Br)cc2)CC1c1ccc2nccnc2c1", + "Cc1ccccc1Cn1nc2c(=O)n(-c3ccc(Br)cc3)ccn2c1=O", + "Cc1cc(/C(=C\\Nc2ccc(Cl)cc2)C(=O)Nc2ccc(Cl)cc2)on1", + "COc1ccc(NC(=O)c2cccnc2)cc1NS(=O)(=O)c1ccc(Cl)c(Cl)c1", + "O=C(CSc1cc(NCc2ccc(Cl)cc2)ncn1)Nc1cc(F)ccc1F", + "COc1ccc(Cl)cc1C(=O)N1CCc2nc3ccc(F)cn3c(=O)c2C1", + "O=C(Nc1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1", + "O=c1c(SCc2cccc(Cl)c2)nccn1-c1ccc2c(c1)OCCO2", + "O=C(NC(Cc1cc(=O)[nH]c2ccccc12)C(=O)O)c1ccc(Cl)cc1", + "O=C(NC(Cc1cc(=O)[nH]c2ccccc12)C(=O)O)c1ccccc1Cl", + "Nc1n[nH]c2cc(-c3ccc(=O)n(Cc4cccc(Cl)c4)c3)ccc12", + "COc1c(Cl)cc2c([nH]c3cnccc32)c1NC(=O)c1cccnc1C", + "O=C(c1cccnc1)N1CC(n2nc(-c3ccc(Cl)cc3)ccc2=O)C1", + "N#Cc1nc(-c2ccco2)oc1N1CCN(C(=O)c2cccc(Cl)c2)CC1", + "CS(=O)(=O)c1ccc2nc(NC(=O)c3cccc(Cn4cc(Cl)cn4)c3)sc2c1", + "CCOC(=O)c1cn(Cc2ccccc2)c2cc(F)c(F)cc2c1=O", + "N#Cc1cc(C(=O)Nc2cccc(CN3CCCC3=O)c2)cnc1C(F)(F)F", + "NC1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)C1", + "O=C(Cn1cnc2ccccc2c1=O)N1CC(Oc2ccnc(C(F)(F)F)c2)C1", + "O=S(=O)(NCCOc1ccc(-c2ccc(F)cc2)nn1)c1ccccc1C(F)(F)F", + "Cc1ccsc1C1CC(c2ccc(F)cc2)=NN1C(=O)c1ccco1", + "NC(=O)CN1C(=O)C(=O)C(=C(O)c2ccccc2)C1c1ccccc1F", + "Cc1cc(C(=O)Nc2ccc3c(c2)C(=O)NC3)nn1-c1ccc(F)cc1", + "Cc1nnc(-c2ccc3ccn(CC(=O)Nc4ccccc4F)c3c2)o1", + "Fc1ccc(OCc2nnc3sc(Cc4ccc5c(c4)OCCO5)nn23)cc1", + "COc1nc(N)c(C#N)c(-c2ccccc2)c1-c1ccccc1", + "CC(=O)Nc1ccc(-c2cn3ccc4ccccc4c3n2)cc1", + "COc1cccc(-c2cc(-c3ccccc3)nc(N)c2C#N)c1", + "Cc1cc(C)n(N=Cc2ccc3ccccc3c2)c(=O)c1C#N", + "CCc1c(-c2ccccc2)nnc2c1c(=O)[nH]c1ccccc12", + "Cc1c(C#N)c(N)c(C(=O)c2ccccc2)n1-c1ccccc1", + "O=C(NN=Cc1ccc2c3c(cccc13)CC2)c1cccnc1", + "Cc1[nH]n2c(=O)cc(-c3ccccc3)nc2c1-c1ccccc1", + "CN1C2=C3N=c4ccccc4=C3CCN2C(=O)c2ccccc21", + "Cn1cc(C2=C(c3cccc(N)c3)C(=O)NC2=O)c2ccccc21", + "O=C(NCc1ccc(-c2ccoc2)nc1)c1c[nH]c2ccccc12", + "COc1cccc(-c2cc3nc(-c4ccccc4)cc(=O)n3[nH]2)c1", + "O=C(Nc1cccc(NC(=O)c2ccccc2)n1)c1ccccc1", + "O=C(NC(c1ccccc1)c1nc2ccccc2[nH]1)c1ccco1", + "O=C(CN1C(=O)c2cccc3cccc1c23)NCc1cccnc1", + "O=C(N/N=C(\\N=Cc1ccco1)c1ccccc1)c1ccccc1", + "O=C(Nc1ccc(NC(=O)c2cccnc2)cc1)c1ccccc1", + "COC(=O)c1ccc(Cn2c(-c3nnco3)cc3ccccc32)cc1", + "CCOc1nc(-c2ccccc2)ccc1-c1noc(-c2ccco2)n1", + "c1ccc(-c2nc3cc(-c4noc(C5CCOC5)n4)ccc3o2)cc1", + "COc1ccccc1NC(=O)Cn1cnc2scc(-c3cccs3)c2c1=O", + "COc1cc(/C=C(\\C#N)C(N)=O)cc(CSc2nc3ccccc3s2)c1O", + "Cn1nc(-c2ccc(NC(=O)c3ccc4c(c3)OCO4)cc2)ccc1=O", + "O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)CNC/C1=C\\c1ccc([N+](=O)[O-])cc1", + "Cc1cc([N+](=O)[O-])c(NS(=O)(=O)c2cccc(C(=O)O)c2)cc1-c1cccnc1", + "Nn1cnc2scc(-c3ccc(Cc4ccccc4)cc3)c2c1=O", + "Cc1ccc(-c2csc3c(=O)n(Cc4ccccn4)cnc23)cc1", + "COc1ccccc1-c1ccc(C#N)c(SCc2ccncc2)n1", + "Cc1ccc(-c2nnc(CSc3nccc4ccccc34)o2)cc1", + "Cc1cc(C)c2sc(NC(=O)c3ccc4ccccc4c3)nc2n1", + "Cc1ccc(NC(=O)CSc2nc3ccccc3cc2C#N)cc1", + "Cc1[nH]c2ccccc2c1/C=N/NC(=O)c1csc2ccccc12", + "Cc1ccc(Sc2c(-c3ccccc3)nc3ncccn23)cc1", + "C(=N/c1nc2ccccc2n1Cc1ccccc1)\\c1cccs1", + "c1ccc(CNc2nnc(-c3cccs3)c3ccccc23)cc1", + "O=C(NCc1ccnc(-n2ccnc2)c1)c1cncc2ccccc12", + "O=C(c1cc(-n2cccc2)ccn1)N1CCn2c1nc1ccccc12", + "O=C(NCc1cn(-c2cccnc2)nn1)c1cccc2ccccc12", + "O=C(Nc1cccc2ncccc12)c1ccc2nc(C3CC3)cn2n1", + "N#Cc1cccc(C(=O)N2CC(n3cc(-c4ccccc4)nn3)C2)c1", + "Cc1cccc(-c2cc3nc(-c4ccc(C)o4)c(C#N)c(N)n3n2)c1", + "COc1ccc(-n2cc(C(=O)Nc3cnc4ccccc4c3)nn2)cc1", + "CC(=O)Nc1cccc(-c2nc(-c3cccc(-c4ccn[nH]4)c3)no2)c1", + "O=C(NCCn1nnc2ccccc2c1=O)c1ccc2ncccc2c1", + "Cc1ccc(-n2nnnc2-c2cnc3cc4c(cc3c2C)OCO4)cc1", + "N#Cc1nccnc1OC1CCN(C(=O)c2nccc3ccccc23)C1", + "O=C(NCc1cccnc1Oc1ccccc1)c1cnn2cccnc12", + "O=C(CN1C(=O)c2ccccc2C1=O)NCc1cccnc1-n1ccnc1", + "O=C(Nc1nc2ccncc2[nH]1)c1ccc(NS(=O)(=O)c2ccccc2)cc1", + "Cc1nn(-c2ccccc2)c2nc3c(cc12)C(=O)NC(c1cccs1)N3", + "Cc1cccc(-c2nc3nc(C)cc(Nc4cccc5nsnc45)n3n2)c1", + "COc1ccc2cc(C(=O)/C=C/c3cccnc3)ccc2c1", + "CCS(=O)(=O)c1ccc2oc(-c3ccc4ccccc4c3)nc2c1", + "O=C1OCCC1Sc1nc(-c2ccccc2)c(-c2ccccc2)o1", + "Cc1cc(SCC(=O)c2ccc3c(c2)OCO3)nc2ccccc12", + "COc1ccc(N2C=C3C(=O)c4ccccc4OC3SCC2=O)cc1", + "CC(=O)CC(c1ccc([N+](=O)[O-])cc1)c1c(O)c2ccccc2oc1=O", + "O=C(c1cccs1)N1c2ccccc2CCc2ccccc21", + "COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCCn1ccnn1", + "Cn1nc(-c2ccc(NC(=O)Cc3ccc(Br)cc3)cc2)ccc1=O", + "O=C(CSc1nccn(-c2ccc(Br)cc2)c1=O)NCc1ccccc1", + "Cc1ccc(-n2nc3c(c2NC(=O)c2ccccc2Br)C[S+]([O-])C3)cc1", + "CCS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3ccccc3Br)cc2)nn1", + "Cn1ncc(Br)c1C(=O)Oc1cccc(/C=N/NC(=O)CSc2ccccn2)c1", + "CCc1nnc2c(SCC(=O)Nc3ccccc3Br)nc3ccccc3n12", + "Brc1cc2c(cc1[C@@H]1Nc3ccccc3[C@@H]3C=CC[C@@H]31)OCO2", + "O=C(NCCCNC(=O)c1cccs1)c1ccc(-c2ccc(Cl)c(Cl)c2)o1", + "OCc1cnc(SCc2ccc(Cl)cc2Cl)n1Cc1ccc2c(c1)OCO2", + "N#Cc1cc2c(nc1SCC(=O)Nc1cc(Cl)ccc1Cl)C1CCN2CC1", + "Cn1cc2c3c(cccc31)CN(C(=O)c1cc(F)ccc1Cl)CC2", + "COc1ccc(-n2ccnc(SCc3ccc(F)cc3Cl)c2=O)cc1OC", + "O=C(Nc1cccc(NCc2ccncc2)c1)c1ccccc1Cl", + "O=c1c(NCc2ccccc2Cl)nccn1-c1ccc2c(c1)OCCO2", + "O=C(NCc1ccccn1)c1ccc(NS(=O)(=O)c2cccc(Cl)c2)cc1", + "COc1ccc(-c2noc(CN3C(=O)COc4ccc(Cl)cc43)n2)c(OC)c1", + "O=C(CSc1ccc(-c2ccc(Cl)cc2)nn1)NCc1ccccc1", + "Cc1cc(C)n(-c2nc3ccccc3nc2Nc2ccccc2Cl)n1", + "Cc1cc(NCc2cccnc2)n2ncc(-c3ccc(Cl)cc3)c2n1", + "COc1ccc(Cl)cc1Nc1nc(N)nc(-c2oc3ccccc3c2C)n1", + "Cc1ccc(C(=O)Nc2nnc(CC(=O)N/N=C/c3ccc(Cl)cc3)s2)cc1", + "CC(O)(C#Cc1ccc2c(c1)N(c1nc(N)ncc1Cl)CC2)c1nccs1", + "Cc1nn(-c2nc(CC(=O)Nc3nc(-c4ccccc4)cs3)cs2)c(C)c1Cl", + "O=C(NCCc1cccc(Cl)c1)c1cccc2ccccc12", + "Cc1cccc(C)c1NC(=O)C1=Cc2cc(Cl)ccc2OC=C1", + "Cc1cc(OCC(=O)Nc2cccc3ccccc23)ccc1Cl", + "O=C(NCCOc1ccccc1)c1ccc(-c2ccc(Cl)cc2)o1", + "CN(C(=O)c1ccc(COc2ccccc2Cl)o1)c1ccccc1", + "CCOC(=O)c1cnc2cc(Cl)ccc2c1OCc1ccccc1", + "Clc1cccc(-c2ccc(CNCc3ccc4c(c3)OCO4)o2)c1", + "Cc1cccc(C(=O)Nc2ccc(-c3ccc(CO)o3)c(Cl)c2)c1", + "COc1cc(OC)c(NC(=O)c2cccc3ccccc23)cc1Cl", + "COc1cc(NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)cc(OC)c1", + "COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1", + "Cc1cc(OCc2nc(-c3ccccc3Cl)cs2)ccc1OCC(=O)O", + "O=C(Cc1cccn1-c1ccccc1)NCc1cc(F)ccc1F", + "O=C(Cc1cccn1-c1ccc(F)cc1)NCc1ccc(F)cc1", + "O=C1CCc2cc(C(=O)N3CCOc4cccc(F)c4C3)c(F)cc2N1", + "CN(C)S(=O)(=O)c1ccc(C(=O)OCc2cc(-c3ccc(F)cc3F)on2)cc1", + "O=C(Cn1cc(-c2nc(C3CC3)no2)ccc1=O)NCc1ccc(F)cc1F", + "O=C(NCCn1ncc2c(NCc3ccco3)ncnc21)c1ccc(F)cc1F", + "OCC1CN(Cc2nc(-c3cccc(C(F)(F)F)c3)no2)c2ccccc21", + "CCNC(=O)c1ccc(NC(=O)c2cc3c(C(F)(F)F)cc(C)nc3o2)cc1", + "Cc1cc(Oc2ncccc2C(F)(F)F)ccc1-c1c(C)c(=O)[nH]c(=O)n1C", + "CCOc1ccc(-c2cccc(NS(=O)(=O)c3ccc(OC(F)(F)F)cc3)c2)nn1", + "O=c1ccc(-c2ccccc2)nn1CCNS(=O)(=O)c1ccc(OC(F)(F)F)cc1", + "Cc1sc(CCNC(=O)c2ccc(C(F)(F)F)nc2)nc1-c1ccccc1", + "COC(=O)CC1c2cccc(F)c2NC(=O)N1c1cc(C(F)(F)F)ccc1OC", + "Cc1cc(-n2nc(Cc3cc(F)cc(C(F)(F)F)c3)nc2C)ccc1C(N)=O", + "O=C(NC1CCc2ccc(F)cc21)c1cn[nH]c1-c1ccccc1", + "O=C1Cc2cc(CCCc3nc(-c4ccc(F)cc4)no3)ccc2N1", + "CN(C(=O)c1ccc(=O)n(Cc2ccccc2)n1)c1ccc(F)cc1", + "Cc1cccc(OCc2nc(C#N)c(NCc3ccc(F)cc3)o2)c1", + "CN(C(=O)c1ccc(=O)n(Cc2ccc(F)cc2)n1)c1ccccc1", + "Cc1nc2ccc(NC(=O)C3CC3)cc2c(=O)n1-c1ccc(F)cc1", + "Cc1ccccc1-n1ncc2c(NCc3ccc(F)cc3)ncnc21", + "CCc1c(O)cc(-c2ccc(F)cc2)n(-c2ccccc2)c1=O", + "c1ccc2c3ccn4cc5c(cc4c-3nc2c1)CCCC5", + "O=C(Nc1cnc2ccccc2c1)C1CCOc2ccccc21", + "OCc1ccc(-c2nn(Cc3ccccc3)c3ccccc23)o1", + "O=C(Cc1ccc2c(c1)CCO2)Nc1cccc2cccnc12", + "CC(=O)c1nn(-c2ccccc2)cc1C(=O)c1ccc(C)cc1", + "O=C(Nc1cccnc1)c1ccc(OCc2ccccc2)cc1", + "C/C(=N\\NC(=O)c1ccc(-c2ccccc2)cc1)c1ccco1", + "COc1ccc2nccc(C(=O)N3Cc4ccccc4C3)c2c1", + "COc1ccc(C=Nc2ccccc2C(N)=O)c2ccccc12", + "O=C(Nc1ccc(Cc2ccncc2)cc1)c1ccccc1O", + "COc1ccc(-c2c[nH]c3nccc(-c4ccsc4)c23)c(OC)c1", + "Cc1cccc(NC(=O)c2cccc(NC(=O)c3cccs3)c2)c1", + "N#Cc1cccc(C(=O)N(CCc2cccs2)Cc2ccco2)c1", + "Cc1cccc(C(=O)N2N=C(c3ccco3)CC2c2cccs2)c1", + "CC(=O)Nc1ccc(C(=O)CSc2cccc3cccnc23)cc1", + "CC(=O)c1ccc(NC(=O)CSc2nccc3ccccc23)cc1", + "CC1Oc2ccccc2C1NC(=O)c1c[nH]c(=O)c2ccccc12", + "Cc1ccc(/C=N/NC(=O)c2ccccc2Oc2ccccc2)o1", + "COc1ccccc1C(=O)N1CCn2c1cc1ccccc1c2=O", + "COc1ccc(NC(=O)c2ccccc2Oc2ccccc2)cn1", + "O=C1c2ccccc2C(=O)N1CC(=O)N1CCCc2ccccc21", + "Cc1nc(=O)c(-c2ccccc2)c(C)n1-c1cccc(C(=O)O)c1", + "Cc1ccc2cccc(NC(=O)c3ccc4c(c3)OCCO4)c2n1", + "O=C(Nc1ccc2c(c1)OCCO2)Nc1cccc2ccccc12", + "Cc1nc(C(=O)NCC(=O)O)c(O)c2ccc(Oc3ccccc3)cc12", + "O=C(O)CNC(=O)c1c(O)c2ccccc2n(Cc2ccccc2)c1=O", + "O=C(CC1(O)C(=O)Nc2ccccc21)CC1(O)C(=O)Nc2ccccc21", + "Cc1ccc(S(=O)(=O)CC(=O)Nc2nc(-c3ccc4c(c3)OCO4)cs2)cc1", + "Cc1ccc(C2Nc3ccccc3C(=O)N2c2ccccc2)s1", + "O=C(CSc1ccccn1)N(c1ccccc1)c1ccccc1", + "Cc1ccc(/C=N/NC(=O)c2ccc(-c3ccccc3)cc2)s1", + "O=C(Nc1ccncc1)C(Sc1ccccc1)c1ccccc1", + "c1cncc(CNc2ccc(-c3cn4ccccc4n3)cc2)c1", + "c1cncc(CNc2cccc(-c3nc4ccccc4[nH]3)c2)c1", + "Cc1ccc(-n2c(C)nc3ncnc(-c4ccccc4)c32)cc1", + "c1ccc(CNc2c(-c3ccccc3)nc3ncccn23)cc1", + "O=C(Cn1ccc2ccccc21)Nc1ccc(-c2ccn[nH]2)cc1", + "N#Cc1ccccc1Cn1nc(C2CC2)n(-c2ccccc2)c1=O", + "Cn1cc(/C=N/NC(=O)c2cccc3cc[nH]c23)c2ccccc21", + "CC(Cc1nc(-c2ccccc2)no1)NC(=O)c1cccc(C#N)c1", + "Cn1c(C(=O)NCc2ccccc2)cc2c(=O)n3ccccc3nc21", + "Cn1cc(/C=N/NC(=O)COc2ccccc2C#N)c2ccccc21", + "Cc1ccc2ncc3c(=O)n(CC(=O)Nc4ccccc4)[nH]c3c2c1", + "Cc1cc(C(=O)Nc2cccc(-c3nc4ccccc4o3)c2)n(C)n1", + "CC(=O)c1nnc(-c2oc3ccccc3c2C)n1Nc1ccccc1", + "Cc1ccc(-n2nnnc2SCc2cc(=O)oc3cc(C)ccc23)cc1", + "Cc1cccc(N2C(=O)CC(Sc3nnc(Nc4ccccc4)s3)C2=O)c1", + "Cc1ccc(NC(=O)c2ccc3[nH]c(=O)n(C)c3c2)cc1-c1ncco1", + "Cn1cc(Oc2ccccc2C(=O)Nc2ccc3c(c2)CC(=O)N3)cn1", + "Cc1nc(-c2cccc(NC(=O)c3cc(-c4ccco4)[nH]n3)c2)oc1C", + "Oc1cccc(-c2nc(N3CCOCC3)c3oc4ncccc4c3n2)c1", + "Cc1noc(C)c1-c1ccc2[nH]c(=O)n3c2c1OC[C@@H]3c1ccccn1", + "O=C(c1ccc2c(c1)OCO2)N1CCn2c(nnc2-c2ccccc2)C1", + "Cc1nn(-c2ccccc2)c2[nH]cc(C(=O)NCc3ccco3)c(=O)c12", + "Cc1cc(Nc2ccccc2C(=O)O)nc(Nc2ccc(C(=O)O)cc2)n1", + "Cc1cc(Nc2ccccc2C(=O)O)nc(Nc2cccc(C(=O)O)c2)n1", + "O=C(Nc1cc(-c2ccncc2)[nH]n1)c1ccc(Cn2cccn2)cc1", + "Cc1nc(-c2cccc(NC(=O)c3ccc(-n4ccnc4)cc3)c2)n[nH]1", + "NC(=O)c1ccc(-c2cnn3ccc(NCc4cccnc4)nc23)cc1", + "O=C(c1cc(-c2ccccc2)n[nH]1)N1CCc2nc3cc[nH]n3c(=O)c2C1", + "COc1nc(C)cnc1NS(=O)(=O)c1cccnc1-c1ccc(-c2nnco2)cc1", + "O=C(NC1CN(c2ncnc3ccsc23)C1)c1cccc(-n2cccn2)c1", + "OCCn1cc(-c2cnc3nnn(Cc4ccc5ncccc5c4)c3n2)cn1", + "Cc1ccc(S(=O)(=O)CC(=O)c2ccc3ccccc3c2)cc1", + "CCOC(=O)COc1ccc2c(=O)cc(-c3ccccc3)oc2c1", + "Cc1c(O)c(C)c2occ(Cc3ccc4c(c3)OCO4)c(=O)c2c1O", + "COc1ccc(-c2oc3cc4c(c(OC)c3c(=O)c2OC)OCO4)cc1", + "CC1(C)OB(O)c2cc(NC(=O)c3ccc(-n4cccn4)cc3Cl)ccc21", + "O=C(CCCn1c(=O)[nH]c2ccc(Br)cc2c1=O)NCc1cccc(Cl)c1", + "CC(NS(C)(=O)=O)c1nnc2n1-c1ccc(Br)cc1C(c1ccccc1Cl)=NC2", + "O=C(Nc1cc2c3c(c1)CCC(=O)N3CCC2)c1ccccc1Br", + "CN1C(=O)C2(CCN(C(=O)c3cccc(Br)c3)C2)c2ccccc21", + "COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1ccc(Br)cc1", + "COC(=O)N1CCc2ccc(Br)cc2C1C(=O)Nc1ccc2c(c1)OCO2", + "COc1cc(OC)c(/C=N/NC(=O)c2cc3cc(Br)ccc3o2)c(OC)c1", + "Brc1ccc(-c2nnc3sc(CNCCc4ccccc4)cn23)cc1", + "O=C(c1cncc(Br)c1)N1CCN(C(=O)c2cc(-c3ccncc3)n[nH]2)CC1", + "Fc1ccc(Nc2nc(Nc3cccc(Cl)c3)nc(N3CCOCC3)n2)cc1Cl", + "CN1CC(c2nc3ccccc3n2Cc2ccc(Cl)c(Cl)c2)CC1=O", + "O=S(=O)(c1ccc(Cl)cc1)N1CCN(c2ccnc3cc(Cl)ccc23)CC1", + "Cc1ccc(C(=O)NCCCNC(=O)c2sc3cc(Cl)ccc3c2Cl)cn1", + "CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(=S)[nH]c(=O)c1C2c1ccc(Cl)cc1Cl", + "O=C(CSc1ncc(CO)n1Cc1ccc(Cl)cc1)Nc1cccc(Cl)c1", + "CC1COC(Cn2cncn2)(c2ccc(Oc3ccc(Cl)cc3)cc2Cl)O1", + "CCOc1ccc(NC(=O)C2CC(=O)N=C(Nc3ccc(Cl)c(Cl)c3)S2)cc1", + "Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O", + "O=C(NC[C@@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1cc(Cl)c(Cl)s1", + "O=C(NC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1cc(Cl)c(Cl)s1", + "Cn1c(=O)c2c(nc(NCc3ccco3)n2Cc2ccc(Cl)cc2Cl)n(C)c1=O", + "CS(=O)(=O)N1CCC(c2nnc3sc(-c4ccc(-c5ccc(Cl)cc5Cl)o4)nn23)CC1", + "COCCOc1nc(-c2ccc(Cl)c(Cl)c2)n(-c2ccc(NC(=O)CCl)cc2)n1", + "COc1ccc(Cl)cc1C(=O)N1CCN(C(=O)c2ccc(F)cc2F)CC1", + "CCCCNC(=O)c1nnn(-c2cc(C(F)(F)F)ccc2Cl)c1-c1cccnc1", + "Cc1nn(Cc2ccc(C(=O)Nc3ccccc3F)cc2)c(C)c1Cl", + "COCc1nc2cc(NC3CCN(c4ccc(F)c(Cl)c4)C3=O)ccc2o1", + "Fc1ccc(N2CCN(c3nc(-c4ccc(Cl)cc4)cs3)CC2)cc1", + "N#Cc1cc(CN2CCC(Nc3ncnc4sc(Cl)cc34)CC2)ccc1F", + "Cc1ccc(-c2ccc(=O)n(Cc3ccccc3Cl)n2)c(C)c1", + "Cc1ccccc1NC(=O)Cc1cccn1-c1ccc(Cl)cc1", + "CC(C)c1c(O)cc(-c2ccncc2)n(-c2ccc(Cl)cc2)c1=O", + "Cc1ccc2cc(CN(C)C(=O)c3cccc(Cl)c3)c(=O)[nH]c2c1", + "CCOc1ccc(-c2cc(=O)n(Cc3ccccc3Cl)cn2)cc1", + "O=C(Nc1cccc(Cl)c1N1CCCC1)c1cc2ccccc2o1", + "CCOC(=O)c1cnc2c(Cl)cccc2c1NCc1ccccc1", + "CC(C)NC(=O)c1cccc(NC(=O)c2sc3ccccc3c2Cl)c1", + "CCN(C(=O)c1c(O)c2c(Cl)cccc2n(C)c1=O)c1ccccc1", + "Cc1ccc(-c2cc(NC(=O)C(C)Oc3ccccc3Cl)on2)cc1", + "CC(=O)Nc1cccc2c1c(Sc1ccc(Cl)cc1)c(C)n2CC(=O)O", + "O=c1[nH]c(SCCOc2ccc(Cl)cc2)nc(O)c1Cc1ccccc1", + "CCOC(=O)[C@@H](C)Oc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1", + "O=C(OCC(O)CO)c1ccccc1Nc1ccnc2cc(Cl)ccc12", + "O=C(COc1ccc(Cl)cc1)NC(Cc1c[nH]c2ccccc12)C(=O)O", + "COc1cccc(-c2cc(CNC(=O)c3cc(Cl)ccc3OC)no2)c1", + "CCOc1ccc(-c2csc(NC(=O)CS(=O)(=O)c3ccc(Cl)cc3)n2)cc1", + "CCNC(=O)c1noc(-c2cc(Cl)c(O)cc2O)c1-c1ccc(OC)cc1", + "Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)O)c1nnc(C)n1-2", + "O=C(CCCn1cccc1)Nc1nc(-c2cc3c(cc2Cl)NC(=O)C3)cs1", + "COC(=O)c1sccc1NC(=O)N1CCCC1c1nc(-c2cccc(Cl)c2)no1", + "COc1ccc(Cl)cc1S(=O)(=O)N1CC(n2nc(-c3ccncc3)ccc2=O)C1", + "Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC=O)c1nnc(C)n1-2", + "O=C(Nc1ccn(-c2ncccc2Cl)n1)C1CCCN1C(=O)c1ccncc1", + "CC(=O)c1cc(C(=O)N[C@@H](C)Cn2ccc(-c3ccc(C#N)c(Cl)c3)n2)[nH]n1", + "Cn1cc(-c2ccc(CCNC(=O)c3c(F)cccc3F)cc2)cn1", + "C[C@H]1CO[C@@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12", + "COC(=O)N1CCc2ccc(F)cc2C1C(=O)NCc1c(F)cccc1F", + "Cc1c(CC(=O)O)c2cccnc2n1Cc1ccc(S(C)(=O)=O)cc1C(F)(F)F", + "N#Cc1ccnc(OC2CCCN(C(=O)Nc3ccc(C(F)(F)F)cc3)C2)c1", + "O=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CCC(n2cc(-c3ccccc3)nn2)C1", + "O=C(Cn1ncc2c(c1=O)N(CC1CC1)C(=O)CS2)Nc1ccccc1C(F)(F)F", + "O=C(NCCCn1nc(-c2ccco2)ccc1=O)Nc1ccc(OC(F)(F)F)cc1", + "COc1c(C)cnc2c1c(=O)n(CC(=O)Nc1ccc(OC(F)(F)F)cc1)c(=O)n2C", + "NC(=O)c1cnccc1N1CCC(c2nc3cc(C(F)(F)F)ccc3s2)CC1", + "FC(F)(F)c1nnc2ccc(N3CCCN(c4cnc5ccccc5n4)CC3)nn12", + "O=C(NC1CCN(c2nnc3ccc(C(F)(F)F)cn23)CC1)c1cccc(F)c1", + "CC(C)(O)CNc1nc(Nc2ccnc(C(F)(F)F)c2)nc(-c2cccc(C(F)(F)F)n2)n1", + "COc1cccc(N2CCc3c(C)nc4c(F)cccc4c32)c1", + "CCc1nc2ccccc2c(C(=O)Nc2ccc(F)cc2)c1C", + "CC1C(=O)N2CCCc3cc(NC(=O)c4ccccc4F)cc1c32", + "O=C(c1ccc(F)cc1)N1CCC(c2nc3ccccc3o2)CC1", + "COc1ccc2nccc(C(=O)NCCc3ccc(F)cc3)c2c1", + "CCOc1ccc(-n2ccnc(SCc3ccccc3F)c2=O)cc1", + "CC(Oc1ccccc1F)C(=O)NCc1cncc(-c2ccco2)c1", + "Cc1cc(F)cc2c1CN(S(=O)(=O)c1ccc3[nH]c(=O)ccc3c1)CC2", + "COc1cccc(CNC(=O)CSc2ncc(-c3ccc(F)cc3)o2)c1", + "Cn1cc(OCc2ccc(F)cc2)c(=O)cc1C(=O)NCc1ccco1", + "CN(Cc1ccco1)C(=O)c1cccc(S(=O)(=O)Nc2ccccc2F)c1", + "O=C(c1cc(-c2ccc(F)cc2)c[nH]1)N1CC(S(=O)(=O)Cc2ccco2)C1", + "COc1cccc2sc(N3CC(OC(=O)COc4ccc(F)cc4)C3)nc12", + "Cc1csc(-c2ccc(CNC(=O)Cc3cccc(F)c3)cc2)n1", + "Fc1ccc(-c2csc(N3CCC(c4ccccc4)C3)n2)cc1", + "CNS(=O)(=O)c1ccc(CNc2ccc3nnc(-c4ccccc4F)n3n2)cc1", + "COC(=O)Nc1c(N)nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc1N", + "CC1CN(C(=O)c2cn[nH]c2-c2ccccc2)c2ccccc21", + "CN1c2ccccc2C(=O)N2CCc3c([nH]c4ccccc34)[C@H]21", + "c1ccc(Cn2c(NCc3ccco3)nc3ccccc32)cc1", + "CCc1ccc(C(=O)N/N=C/c2ccc3ccccc3c2)nc1", + "CCc1ccc(C(=O)NN=Cc2cccc3ccccc23)nc1", + "Cc1cc(C)nc(NC(=O)c2ccc(-c3ccccc3)cc2)n1", + "O=C(N/N=C1\\CCCc2ccccc21)c1c[nH]c2ccccc12", + "Nc1ccccc1C(=O)Nc1ccc(Nc2ccccc2)cc1", + "COc1ccccc1-c1cc(CNc2nc3cc(C)ccc3o2)on1", + "Cc1ccc(CNc2ncnc3ccc(-c4ccc(CO)o4)cc23)o1", + "Cc1ccccc1Cn1ccc(NC(=O)c2ccc3c(c2)OCO3)n1", + "NC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc3c(c2)OCO3)N1", + "CC(NC(=O)c1ccccc1C(=O)O)c1ccc(-n2ccnc2)cc1", + "CC(=O)Nc1ccc(C(=O)NCc2cncc(-c3ccco3)c2)cc1", + "Cc1ccc(NC(=O)N2N=C(c3ccco3)CC2c2ccco2)cc1", + "CCn1nccc1C(=O)Nc1cc2oc3ccccc3c2cc1OC", + "COc1cccc(C=Nc2ccccc2C(=O)Nc2nccs2)c1OC", + "CCOC(=O)N1C=CC(C)=CC2C(N3C(=O)c4ccccc4C3=O)C(=O)N21", + "CS(=O)(=O)c1cc(NC(=O)c2ccc(Cn3cccn3)cc2)cc(C(=O)O)c1", + "O=C(O)c1ccccc1NC(=O)C1CCCN1C(=O)c1ccc([N+](=O)[O-])cc1", + "COc1ccc(CN(c2nccs2)S(=O)(=O)c2ccc3[nH]c(=O)oc3c2)c(OC)c1", + "O=c1[nH]c2ccccc2n1CCCSc1cccc2cccnc12", + "Cn1cccc1CN(Cc1cccs1)C(=O)c1cccc(C#N)c1", + "Cc1nc(-c2ccccc2)nc2c1CCC(=O)N2Cc1cccs1", + "Cn1c(CCNC(=O)c2cccc(C#N)c2)nnc1-c1ccccc1", + "Cc1nc(-c2cccnc2)nc2c1CCC(=O)N2Cc1ccncc1", + "O=C(NCCc1nnc2ccccn12)Nc1cccc2ccccc12", + "Cc1ccc(-n2ncc3c(=O)n(Cc4ccccn4)cnc32)c(C)c1", + "Cc1nc2ccccc2n1C1CN(c2cc(=O)n3ccccc3n2)C1", + "Cc1cc(-c2ccncc2)nn1CCNC(=O)c1cccc(C#N)c1", + "Cc1cccn2cc(-c3ccccc3NC(=O)Cn3cccn3)nc12", + "Cc1c(N=Cc2nc3ccccc3[nH]2)c(=O)n(-c2ccccc2)n1C", + "CCOc1ccccc1Nc1ncnc2c1cnn2-c1ccccc1", + "Cc1cnc(-c2nc(-c3cccc(-n4c(C)c[nH]c4=O)c3)no2)c(C)c1", + "Cc1oc(-c2ccccc2)nc1CCNC(=O)c1cnn2ccncc12", + "CC1(C)C(=O)Nc2ccc(C(=O)Nc3ccc(-n4cnnc4)cc3)cc21", + "N=C(N)c1ccc2cc(OC(=O)c3ccc(N=C(N)N)cc3)ccc2c1", + "Cc1cccc2c1ncn1c(=O)n(CC(=O)NCc3ccccc3)nc21", + "O=C(Cc1c[nH]c2ccccc12)N1CCc2nc3cc[nH]n3c(=O)c2C1", + "CCC(C(=O)Nc1nc2ccccc2[nH]1)n1cnc2ccccc2c1=O", + "COc1cc2ncc(-c3nnnn3-c3ccccc3)c(C)c2cc1OC", + "CNC(=O)c1cccc(N2CC(O)=C(c3nc4ccccc4[nH]3)C2=N)c1", + "N#Cc1c(N)nc(SCC(N)=O)c(C#N)c1-c1ccc(OCC2CC2)cc1", + "Nc1nc2cc(-c3ccc4ncc(C(=O)N5CCOCC5)n4c3)ccc2o1", + "O=C(CCC(=O)N1CC(c2nc(-c3cnccn3)no2)C1)c1ccccc1", + "Cn1nc(-c2cccnc2)cc1CNC(=O)Cn1c(=O)oc2ccccc21", + "COc1ccc2nc(C)cc(SCC(=O)Nc3csc4nc(=O)c(C)nn34)c2c1", + "CCOC(=O)c1nn(-c2cccc(OC)c2)c2nnc(Cc3cccs3)c(=O)n12", + "Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(-c3ccccc3)nn2)n(C)c1=O", + "O=C(NCc1ccco1)C(Sc1ccccc1)c1ccccc1", + "CCOC(=O)c1cc2ccccc2nc1CSc1ccccc1", + "O=c1cc(N2CCOCC2)oc2c(-c3ccccc3)cccc12", + "CC(C)(C)C(=O)Nc1ccc2c(c1)C(=O)C(=O)c1ccccc1-2", + "CCOc1ccc(NC(=O)c2cc3ccccc3cc2O)cc1", + "CC(C)c1ccccc1NC(=O)c1cc2ccccc2c(=O)o1", + "CC(=O)C1=C(O)C(=O)N(Cc2ccccc2)C1c1ccccc1", + "CCc1ccc(-n2cc(C(=O)OC)c3ccccc3c2=O)cc1", + "COc1ccc(C(=O)NCc2ccc(-c3ccoc3)cc2)cc1", + "CCOC(=O)c1cn(Cc2ccccc2)c2ccccc2c1=O", + "O=C(NCc1ccco1)c1cccc(OCc2ccccc2)c1", + "O=C(NCCc1ccoc1)c1ccc(Oc2ccccc2)cc1", + "Cc1cc(C)c(NC(=O)c2cc3ccccc3c(=O)o2)c(C)c1", + "CCc1cc(C(=O)OC)c(NC(=O)c2cccc3ccccc23)s1", + "Cc1cccc(NC(=O)CS(=O)(=O)c2ccc3ccccc3c2)c1", + "COC(=O)c1sc2ccccc2c1NC(=O)CCc1ccccc1", + "O=C(c1c(-c2ccccc2)oc2ccc(O)cc12)N1CCOCC1", + "COc1cccc(OC)c1C(=O)Oc1cccc2ccc(C)nc12", + "CC(C)Oc1ccc(C(=O)Nc2cc(=O)oc3ccccc23)cc1", + "O=c1cc(O)c2c(=O)n(-c3ccccc3)c3c(c2o1)CCCCC3", + "COc1ccc(NC(=O)C2=Cc3ccccc3OC=C2)c(OC)c1", + "CCOC(=O)c1ccc(NC(=O)C2=Cc3ccccc3OC2)cc1", + "Cc1cc(=O)oc2cc(NC(=O)C(C)Oc3ccccc3)ccc12", + "CC(Cc1cc2ccccc2o1)NC(=O)c1ccc2c(c1)OCO2", + "c1cc2c(c3c1CC1c4cc5c(cc4CCN1C3)OCO5)OCO2", + "COc1ccc(N(C(=O)c2ccccc2C)S(=O)(=O)c2cccs2)cc1", + "O=C(O)c1ccc(NC(=O)C2CC2c2ccc3c(c2)OCCO3)cc1", + "COc1ccc(-c2noc(CC(=O)O)c2-c2ccc(OC)cc2)cc1", + "CCOc1ccccc1NC(=O)c1cc(=O)c2cc(OC)ccc2o1", + "O=c1cc(N2CCOCC2)oc2c(-c3ccc4c(c3)OCCO4)csc12", + "CCCc1c2oc(C(=O)O)cc(=O)c2cc2c(=O)cc(C(=O)O)n(CC)c12", + "COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2ccc3c(c2)OCCO3)c1", + "Cc1cccc(N(C)C(=S)Oc2ccc3ccccc3c2)c1", + "O=C(NCC1(c2cccs2)CC1)c1cccc2ccccc12", + "Cc1ccc(C(=O)CSc2cc(C)c3ccccc3n2)cc1", + "O=C(CCC(=O)N1CCC(Oc2ccc(Br)cn2)C1)c1ccc(Cl)cc1", + "CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(Cl)c(Br)c3)ncnc2cn1", + "O=C(Nc1ccc(I)cc1)N1CCC(n2c(=O)[nH]c3c(Br)cccc32)CC1", + "Cc1ccccc1C(=O)Oc1ccc(Br)cc1C(=S)N1CCCC1", + "COc1ccc(Br)c(C(=O)N(CCc2cccs2)Cc2ccoc2)c1", + "CC(Oc1ccc(Cl)cc1Cl)C(=O)N/N=C1/CCCc2ccccc21", + "Cc1cc(C)c(C(=O)CSc2nnc(-c3ccc(Cl)cc3Cl)n2N)c(C)c1", + "N[C@@H]1CN(c2c(F)cc3c(=O)c(C(=O)O)cn([C@@H]4C[C@@H]4F)c3c2Cl)CC12CC2", + "O=C(Nc1c(F)cccc1F)N1CCN(Cc2nnnn2-c2ccc(Cl)cc2)CC1", + "COC(=O)CCNC(=O)C(C)Sc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Cl", + "Cc1cc(NC(=O)c2c(F)cccc2Cl)ccc1N1CCCCC1=O", + "O=C(Nc1ccc(CC(=O)N2CCOCC2)cc1)c1ccc(F)cc1Cl", + "COc1ccc(Cl)cc1C(=O)NCC1CC(=O)N(c2ccc(F)cc2)C1", + "O=C(Cc1c[nH]c2ncccc12)NC1(c2ccc(Cl)cc2)CCC1", + "CC(NC(=O)Cc1cccn1-c1cccc(Cl)c1)c1cccnc1", + "Cc1c(C(=O)NC(C)c2ccc(Cl)cc2)cnn1-c1ccccc1", + "CC(NC(=O)c1cc(-c2ccc(Cl)cc2)cn1C)c1cccnc1", + "Cc1c(Cl)c(C(=O)NC(c2ccccc2)c2ccccc2)nn1C", + "CCn1cc(-c2ccc(Cl)cc2)cc1C(=O)NCc1cccnc1", + "COc1cccc(NCC(=O)Nc2ncc(Cc3cccc(Cl)c3)s2)c1", + "Cn1c(=O)[nH]c2cc(C(=O)N3CCC(Oc4ccccc4Cl)C3)ccc21", + "O=C(CCC(=O)Nc1noc2ccccc12)NCCc1ccc(Cl)cc1", + "O=C(NC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1ccc(Cl)s1", + "O=C(NC[C@@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1ccc(Cl)s1", + "Cn1ncc(C(=O)NCCc2c[nH]c3ccc(Cl)cc23)c1-n1cccc1", + "CNC(=O)NC(=O)CSc1nnc(Cc2ccccc2)n1-c1ccc(Cl)cc1", + "Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(N)=O)c1nnc(C)n1-2", + "O=C1C=C(NCc2ccccc2)CC(c2ccc(Cl)cc2)C1", + "COc1ccc(C2CC(=O)C=C(Nc3ccc(Cl)cc3)C2)cc1", + "O=C(NCCc1cccs1)c1ccc(CS(=O)(=O)Cc2ccccc2Cl)o1", + "Cc1ccc(N2CCC(NC(=O)c3cc(F)cc(F)c3)C2=O)cc1C", + "Fc1ccc(C2(c3noc(CCc4cnccn4)n3)CCCC2)c(F)c1", + "Cc1cc(NC(=O)Nc2ccc(N(C)C)cc2)c2cc(F)cc(F)c2n1", + "COc1cc(F)ccc1-c1cc(Nc2cc(CS(C)(=N)=O)ccn2)ncc1F", + "O=C(NC1CC1)c1ccc(N2CCc3cccc(C(F)(F)F)c3C2)nc1", + "Cc1ccn2c(C(=O)N(C)Cc3cccc(C(F)(F)F)c3)c(C)nc2c1", + "O=C(NCC1CC(=O)N(c2ccccc2)C1)Nc1ccccc1C(F)(F)F", + "Cc1ccc(N2CC(CNC(=O)Nc3ccccc3C(F)(F)F)OC2=O)cc1", + "Cc1sc2nc(C)n(NC(=O)c3ccc(COCC(F)(F)F)cc3)c(=O)c2c1C", + "COc1ccc(OC)c(NC(=O)CN(C)c2nc3c(C(F)(F)F)cccc3s2)c1", + "COc1cccc(N2CCN(S(=O)(=O)c3cc(-c4cc(C(F)(F)F)on4)cs3)CC2)c1", + "CC(=O)Nc1ccc(OC[C@](C)(O)C(=O)Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)cc1", + "Cc1nn(CCNC(=O)c2ccccc2C(F)(F)F)c(C)c1-c1cccs1", + "O=C(Nc1cccc(OC(F)(F)F)c1)N1CCCC(c2nnc3ccccn23)C1", + "Cc1cc(C)n(-c2ccc(=O)n(CCNC(=O)c3cccc(C(F)(F)F)c3)n2)n1", + "C[C@H]1OC[C@]2(c3cc(NC(=O)c4cnc(C(F)F)cn4)ccc3F)N=C(N)SC[C@H]12", + "Cc1nnc(-c2ccc(N3CCC(Oc4ccccc4C(F)(F)F)CC3)nn2)s1", + "O=C(Cn1nnc2ccccc21)N1CC2CN(c3nccc(C(F)(F)F)n3)CC2C1", + "Cc1cc(=O)c(C(=O)N2CCCC(c3nn[nH]n3)C2)nn1-c1ccccc1C(F)(F)F", + "COc1ccc(-n2nnc(C(=O)N3CCN(c4ccc(C(F)(F)F)cn4)CC3)n2)cc1", + "CN(Cc1cccc(O)c1)C(=O)C1CC1c1ccccc1OC(F)(F)F", + "O=C(Nc1ccc(OCC2CCCO2)cc1)c1cccc(C(F)(F)F)c1", + "O=C1CC(CNS(=O)(=O)c2cccc(C(F)(F)F)c2)CN1Cc1ccc(F)cc1", + "O=S(=O)(Cc1cc(F)ccc1F)N1CCC2CN(c3ccc(C(F)(F)F)cn3)CC21", + "COC(=O)c1nc(C(F)(F)F)n2c1CN(C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F)CC2", + "CNCc1ccc(-c2[nH]c3cc(F)cc4c3c2CCNC4=O)cc1", + "Fc1ccccc1CCNCc1cccc(Oc2ncccn2)c1", + "FC1(c2nc(-c3ccccc3)no2)CCN(Cc2ccccc2)C1", + "N#Cc1ccc(C(=O)Nc2ccccc2N2CCCCC2)c(F)c1", + "N#Cc1ccc(CN2CC3CC(C2)c2cccc(=O)n2C3)c(F)c1", + "N#Cc1ccc(CN2CCN(Cc3ccccc3)C(=O)C2)c(F)c1", + "CCn1cc(-c2ccc(F)cc2)cc1C(=O)NCc1ccccn1", + "O=C(CCc1c(-c2ccc(F)cc2)nc2ccccn12)NC1CC1", + "COc1cccc(C(=O)N(C)Cc2ccn(-c3ccccc3)n2)c1F", + "O=C(NCc1ccco1)C1CCCN1c1ccnc2c(F)cccc12", + "COc1ccc(C(=O)NCCc2ccn(-c3ccccc3)n2)c(F)c1", + "Cn1cc(C(=O)N[C@H](CC(N)=O)c2ccccc2)c2cc(F)ccc21", + "CC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1ccc(F)cc1", + "O=C(c1ccoc1)N1CCCC(c2cc(-c3ccc(F)cc3)n[nH]2)C1", + "Cn1nccc1-c1ccc(CNC(=O)C2(c3ccc(F)cc3)CC2)o1", + "Cc1cc(CCC(=O)NCc2nccnc2-c2ccoc2)ccc1F", + "Cc1ccc(C)c(NC(=O)Cn2[nH]c(-c3ccc(F)cc3)cc2=O)c1", + "COc1ccc(C(=O)NCC(C)c2nc(-c3ccccc3)no2)c(F)c1", + "COc1ccc(-c2ccc(C)c(NS(=O)(=O)c3ccc(OC)c(F)c3)c2)nn1", + "Cc1nn(C2CCS(=O)(=O)C2)c(C)c1NC(=O)c1cc(=O)c2ccc(F)cc2o1", + "Cc1ccc2c(c1)C(=O)N(C(C)C(=O)Nc1ccc(F)c(NS(C)(=O)=O)c1)C2=O", + "O=C(c1cccc(-n2cnnn2)c1)N1CCCC1Cc1ccc(F)cc1", + "Cc1ncnc(N2CCN(C(=O)c3nccc4ccccc34)CC2)c1F", + "O=C(CCc1nc(-c2ncccn2)no1)N1CCCC1c1cccc(F)c1", + "Cn1c(N2CCO[C@@H](c3ccc(F)cc3)C2)nc(-c2ccncn2)cc1=O", + "Cc1cc(=O)n(CC(=O)NCCn2nc(-c3ccc(F)cc3)ccc2=O)cn1", + "CCOC(=O)c1cnn(-c2nnc(C)c3c(C)n(-c4ccccc4F)nc23)c1N", + "Fc1ccccc1COc1cccc(CNCc2ccco2)c1", + "Fc1ccc(COc2ccccc2CNCc2ccco2)cc1", + "COc1ccc(CNCc2ccc(-c3ccc(F)cc3)o2)cc1", + "O=C(NCC1(c2ccc(F)cc2)CC1)C1COc2ccccc2O1", + "O=C(CCc1ccccc1F)NCC(c1ccco1)c1ccco1", + "COc1cccc2cc(C(=O)NCC(OC)c3cccc(F)c3)oc12", + "c1nn(C2CCOCC2)cc1Nc1ncc2nnn(-c3ccc4cn[nH]c4c3)c2n1", + "Cc1c(C#N)cccc1C(=O)N1CCC(c2ccccc2)C1", + "Cc1ccc(-c2ccccc2)cc1NCc1ccc(=O)[nH]c1", + "Cc1nc2c(C(=O)NC3(c4ccccc4)CCC3)cccc2o1", + "O=C(Cc1c[nH]c2ccccc12)N[C@@H]1c2ccccc2C[C@@H]1O", + "O=c1cc(N2CCNCC2)oc2c(-c3ccccc3)cccc12", + "Nc1ccccc1NC1=C2C(=O)c3ccccc3OC2CCC1", + "CCOc1ccc(C(=O)Nc2cccc3ccc(C)nc23)cc1", + "Cc1ccc(-c2cc(CNC(=O)Cc3ccccc3)no2)cc1", + "c1ccc([C@H]2COC(CC3=N[C@@H](c4ccccc4)CO3)=N2)cc1", + "CCOc1ccc2ccccc2c1C(=O)Nc1cc(C)ccn1", + "Cc1cccc(OCC(=O)Nc2cccc3nc(C)ccc23)c1", + "CCOc1ccc2ccccc2c1C(=O)NCc1cccnc1", + "CCOC(=O)c1cn(Cc2ccccc2)nc1-c1ccccc1", + "O=C(Cc1cccc2ccccc12)Nc1onc2c1CCCC2", + "Cn1cc(C2c3ccccc3C(=O)N2CCO)c2ccccc21", + "CCc1ccccc1NC(=O)c1ccnc2ccc(OC)cc12", + "Cc1cc(C)cc(OCC(=O)Nc2cccc3cccnc23)c1", + "CN(CC1Cc2ccccc2CO1)C(=O)c1ccc(C#N)cc1", + "COc1cccc(C(=O)NCCc2csc(-c3ccccc3)n2)c1", + "CCOC(=O)c1ccc(N(C)c2csc(-c3ccccc3)n2)cc1", + "CC(Oc1ccccc1)C(=O)NCc1ccnc(-c2ccsc2)c1", + "CCc1cccc(C)c1NC(=S)NC(=O)c1cc2ccccc2o1", + "CC(Oc1ccccc1)C(=O)NCc1cncc(-c2cccs2)c1", + "Cc1ccccc1OCC(=O)NCc1cncc(-c2ccsc2)c1", + "CCC(Sc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)O", + "Cc1nc(-c2ccc(NC(=O)C(C)Oc3ccccc3)cc2)cs1", + "COC(=O)C(Sc1nc2c(cc1C#N)CCCC2)c1ccccc1", + "Cc1ccc(C)c(C(=O)CSc2nnc(-c3ccccc3C)o2)c1", + "CN(Cc1cccnc1Oc1ccccc1)C(=O)Cc1cccs1", + "Cc1nc(SCC(=O)N(c2ccccc2)c2ccccc2)oc1C", + "Cc1nc(C(=O)N2CC(OCc3cccc4ccccc34)C2)co1", + "N#C/C(=C\\c1ccc(O)c(O)c1)C(=O)NCCCc1ccccc1", + "COc1cc2ccccc2cc1C(=O)Nc1onc2c1CCCC2", + "Cn1c(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc2ccccc21", + "Cn1ccc2cc(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)ccc21", + "Cn1ccc2ccc(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)cc21", + "COc1ccccc1CC(=O)NCc1ccc(-c2ccco2)nc1", + "O=C(COc1ccc2oc3c(c2c1)CCCC3)Nc1ccccn1", + "N#CCCN(CC1COc2ccccc2O1)C(=O)c1ccccc1", + "COC(=O)c1cccc(NC(=O)CCc2cccc3[nH]ccc23)c1", + "COc1ccc2c(c1OC)C(=O)N1N=C(c3ccc(C)cc3)CC21", + "CCc1ccccc1NC(=O)c1ncc(-c2ccc(OC)cc2)o1", + "Cc1ccc(C)c(OCc2ccc(C(=O)Nc3ccncc3)o2)c1", + "COc1cc2c(cc1OC)C(C#N)N(C(=O)c1ccccc1)CC2", + "CC(=O)Nc1ccc(NC(=O)c2oc3ccc(C)cc3c2C)cc1", + "COc1cc(OC)cc(C(=O)Nc2cccc3nc(C)ccc23)c1", + "COc1cccc2c(=O)cc(C)n(CC(=O)Nc3ccccc3)c12", + "N#Cc1ccccc1NC(=O)c1ccc(OCC2CCCO2)cc1", + "COc1cc(Cn2cnc(-c3ccccc3)cc2=O)cc(OC)c1", + "Cn1ccnc1CC(O)(c1ccccc1)c1ccc2c(c1)OCO2", + "COc1cccc(OC)c1C(=O)Nc1ccccc1-n1cccc1", + "O=C(CCn1c(=O)oc2ccccc21)N1CCc2ccccc2C1", + "CC(C)(C)c1ccc(C(=O)NN2C(=O)c3ccccc3C2=O)cc1", + "O=C(c1ccoc1)N1CCC(Oc2cccc3cccnc23)CC1", + "O=C(/C=C/c1ccc(O)cc1)NCCc1c[nH]c2ccc(O)cc12", + "COC(=O)c1ccc(CSc2nc3sc4c(c3c(=O)n2C)CCC4)cc1", + "Cc1ccc(C2COCCN2C(=O)c2c[nH]c(=O)c3ccccc23)o1", + "CCC(=O)Nc1ccc(NC(=O)CC2OC(=O)c3ccccc32)cc1", + "O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)OCc1ccccc1", + "COc1ccc(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)cc1", + "CCCOC(=O)c1ccc(OCc2nnc(-c3ccccc3)o2)cc1", + "CN1C(=O)c2ccccc2Oc2ccc(C(=O)N3CCOCC3)cc21", + "Cc1ccccc1NC(=O)NCC#CCOc1ccc2c(c1)OCO2", + "Cn1cccc(C(=O)N2CCC3(CC2)OC(=O)c2ccccc23)c1=O", + "Cc1cc(NC(=O)c2ccc3c(c2)OCO3)ccc1N1CCCC1=O", + "COc1cc(OC)cc(C(=O)NCc2ccc(-c3ccoc3)nc2)c1", + "CC1(C)C(=O)N(CC(=O)Nc2ccc3c(c2)OCO3)c2ccccc21", + "COc1cc(OC)cc(C(=O)NCc2cncc(-c3ccco3)c2)c1", + "CCc1ccc(C(=O)COc2ccc(CC3SC(=O)NC3=O)cc2)nc1", + "CCC(=O)NS(=O)(=O)c1ccc(-c2c(-c3ccccc3)noc2C)cc1", + "COc1ccc(C2=NN(C(=O)C3CC3C(=O)O)C(c3ccco3)C2)cc1", + "COc1ccc(OC)c2[nH]c(C(=O)N[C@H](C(=O)O)c3ccccc3)cc12", + "COc1cccc(N2CC(C(=O)Nc3cccc(C(=O)O)c3)CC2=O)c1", + "CSc1ccccc1C(=O)NCC1CN(c2ccc3c(c2)OCO3)C(=O)O1", + "COC(=O)c1sccc1S(=O)(=O)Nc1ccc(Nc2ccccc2)cc1OC", + "COc1ccc(OC)c2[nH]c(C(=O)N[C@@H](C(=O)O)c3ccc(O)cc3)cc12", + "C1=C(c2ccc(-c3ccccc3)cc2)N2CCCCN=C2S1", + "Cc1cc(C)c2c(c1)CCCN2C(=O)c1nnc2ccccc2n1", + "Cc1ccc(CNC(=O)c2ccc(-c3cncnc3)nc2)cc1C", + "Cc1ccc(C(=O)N2CCCn3cc(-c4ccccc4)nc32)cn1", + "CC(C)n1cnc2cc(CNC(=O)c3ccc(C#N)cc3)ccc21", + "O=C(Cc1cccc2ccccc12)NCCn1ccn2nccc12", + "O=C1CN(c2cnc3ccccc3n2)CCN1Cc1ccccc1", + "O=c1cccc2n1CC1CC2CN(c2cnc3ccccc3n2)C1", + "CC(C)c1nc2ccc(NC(=O)c3cccc4[nH]ccc34)cc2[nH]1", + "O=C(NCCn1ccc2ccccc21)Nc1c[nH]c2ccccc12", + "N#Cc1cccc(CN2CCN(c3nc4ccccc4o3)CC2)c1", + "CNC(=O)C1=C(C)Nc2nc3ccccc3n2C1c1ccccc1", + "Cc1ccc2ncc(C(=O)NC(C)c3ccc4c(c3)CC(=O)N4)n2c1", + "CC(C)[C@H](c1nc(-c2cccnc2)no1)N1Cc2ccccc2C1=O", + "O=C(CNC(=O)C1CC1)Nc1ccc(-n2cnc3ccccc32)cc1", + "COc1ccc(-c2nc3ccc(C4=NNC(=O)CC4C)cc3[nH]2)cc1", + "OCCn1cc(-c2ccc3c(c2)CC/C3=N\\O)c(-c2ccncc2)n1", + "COc1ccc(-c2nc(CCn3c(C)nc4ccccc43)no2)cc1", + "Cc1cc(C)cc(OCC(=O)N/N=C/c2cnc3ccccc3n2)c1", + "Cc1cc(C)cc(Nc2nccc(Nc3ccc(C(=O)O)cc3)n2)c1", + "Cc1ccc(-c2cc(=O)n(CC(=O)NCc3ccncc3)cn2)cc1", + "CCC(=O)Nc1ccc(C(=O)N/N=C/c2c[nH]c3ccccc23)cc1", + "O=C(COc1ccc(-c2ccccc2)cc1)N1CC(n2nccn2)C1", + "Cc1ccc(-c2nnc(C)c(NCc3ccc4c(c3)OCO4)n2)cc1", + "Cc1ccccc1NC(=O)N1CC(c2nc(-c3ccccc3)no2)C1", + "N#Cc1ccnc(OCC2CCN(c3nc4ccccc4o3)CC2)c1", + "COc1ccnc(C[S+]([O-])c2nc3ccc(-n4cccc4)cc3[nH]2)c1C", + "Cc1ccc(NC(=O)CSc2nc(=O)cc(N)n2-c2ccccc2)cc1", + "COc1ccc(NC(=S)NNC(=O)c2cc(-c3ccccc3)sc2N)cc1", + "Cc1noc(C)c1CC(=O)Nc1cccc(C(=O)Nc2ccccn2)c1", + "O=C(NCCC(c1ccccc1)c1ccccc1)c1n[nH]c(=O)[nH]c1=O", + "COCOc1ccc(NC(=O)c2cccc(Nc3cnccn3)c2)cc1", + "Cc1nc(-c2noc(C3CC(=O)N(c4ccc5c(c4)CCC5)C3)n2)co1", + "C=C(C)C(=O)Nc1cccc(-c2ncnc3[nH]cc(C(=O)OCC)c23)c1", + "COc1cccc(-c2cc(NCc3ccc4c(c3)OCO4)nc(N)n2)c1", + "COc1ccc(-c2noc(C3CCCN3C(=O)c3ccncc3)n2)cc1", + "COc1ccc(-c2cc(=O)n(CC(=O)Nc3cccc(C)n3)cn2)cc1", + "CCOc1ccccc1NC(=O)C1CC(=O)n2c(nc3ccccc32)N1", + "CSc1nc2ccc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc2s1", + "O=C(O)c1cccc(C(=O)CCC2OC(n3cnc4c(=O)nc[nH]c43)C(O)C2O)c1", + "CCOc1ccc(Nc2nc(-c3c(C)nc4ccccn34)cs2)cc1", + "Cc1ccc(CNC(=O)CSc2ccc(-c3ccncc3)nn2)cc1", + "Cc1ccc2nc(CSc3nc4c(cc3C#N)CCCC4)[nH]c2c1", + "N#Cc1ccc(CN2CCN(c3nc4ccccc4s3)CC2)cc1", + "Cc1ccc2nc(CNc3cc(-c4ccccn4)nc(C)n3)cn2c1", + "c1ccc(-c2nccn2CCCNc2ncnc3ncccc23)cc1", + "Cc1ccccc1Nc1nc(Nc2ccccc2)nc2c1cnn2C", + "c1cnc2nc(C3CCN(c4nccn5nccc45)CC3)ccc2c1", + "Cc1ccc(-n2ncc3c(NCc4ccccn4)ncnc32)cc1C", + "Cc1cc(C)n(Cc2cccc(C(=O)Nc3cn4cccnc4n3)c2)n1", + "c1cnc2[nH]cc(Cc3nc(-c4ccnc(N5CCCC5)c4)no3)c2c1", + "Cn1cc(-c2ccc(CNC(=O)Cn3cnc4ccccc43)cn2)cn1", + "O=C(NCCc1c[nH]c2ccccc12)[C@@H](c1ccccc1)n1cnnn1", + "CC1=C(C(=O)Nc2ccccc2C)C(c2cccnc2)n2ncnc2N1", + "Cn1c(CCNC(=O)c2cc(-c3ccccn3)n[nH]2)nc2ccccc21", + "NC(=O)N1CCc2cc(NC(=O)c3ccccc3Cn3cncn3)ccc21", + "COc1ccc(NC(=O)CCc2c[nH]c3ccccc23)cc1-n1cnnn1", + "CCc1nnc(NC(=O)COc2ccc(C)cc2-n2nc3ccccc3n2)s1", + "CO/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(/C=C\\c3scnc3C)CS[C@H]12)c1csc(N)n1", + "CCC(C)n1ncc2c(-c3nc(-c4cnc5cnccn45)no3)cc(C)nc21", + "Cc1nc2ncnn2c(N2CC(n3nc(-c4ccncc4)ccc3=O)C2)c1C", + "O=c1c2cc(O)ccc2oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12", + "O=c1c2cc(O)ccc2oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12", + "O=c1c2cc(O)c(O)cc2oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12", + "O=c1c2cc(O)c(O)cc2oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12", + "O=c1c2c(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2oc2c(O)ccc(O)c12", + "CCOc1cc(-c2ccc(O)cc2)cc(=O)c2c(C)oc(C)c12", + "O=c1c(C2OCC3(CO2)CC2C=CC3C2)coc2ccccc12", + "COc1c(C(=O)CC(OC)c2ccccc2)ccc2occc12", + "CC1Cc2ccc3c(c2C(O)C1)C(=O)c1cccc(O)c1C3O", + "CCCCOc1ccc(-c2cc3ccc(O)cc3oc2=O)cc1", + "CC(C)=CCc1c(O)cc(-c2cc3ccc(O)cc3o2)cc1O", + "COc1cccc(OCCOc2ccc3c(C)cc(=O)oc3c2)c1", + "COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)cc1", + "COc1cc(OC)c2c(=O)cc(-c3ccc(OC)c(OC)c3)oc2c1", + "COc1ccc(-c2cc(=O)c3c(OC)cc(OC)c(OC)c3o2)cc1", + "CC1CC(=O)C2=C(C1)C1OC1C1(O)C2C(=O)c2cccc(O)c2C1O", + "COc1ccc(-c2oc3cc(OC)cc(OC)c3c(=O)c2OC)cc1", + "Cc1c(O)c(C)c2c(c1O)C(=O)[C@H](Cc1ccc3c(c1)OCO3)CO2", + "COc1cc(O)c2c(=O)c(OC)c(-c3ccc(OC)c(OC)c3)oc2c1", + "COc1cc2c(c(OC)c1OC)C(=O)c1c(cc(C)c(O)c1OC)C2=O", + "COc1ccc(-c2cc(=O)c3c(O)c(OC)c(OC)c(OC)c3o2)cc1", + "COc1ccc(-c2cc(=O)c3c(O)c(OC)c(OC)cc3o2)cc1OC", + "COc1cc(-c2oc3cc(OC)c(OC)c(O)c3c(=O)c2OC)ccc1O", + "COc1ccc(-c2oc3cc(OC)c(OC)c(O)c3c(=O)c2OC)cc1O", + "COc1cccc(O)c1-c1cc(=O)c2c(O)c(OC)c(OC)c(OC)c2o1", + "Brc1cccc(C2(CNC(c3cccnc3)c3ncc[nH]3)CC2)c1", + "O=C(Cn1c(=O)n(C2CCCC2)c2ncccc21)Nc1ccc(Br)cc1", + "O=C(NCc1ccc(F)cc1)C1CCN(S(=O)(=O)c2cc(Cl)cc(Cl)c2)CC1", + "O=C(NC(=S)Nc1ccc(CN2CCOCC2)cc1)c1cccc(Cl)c1Cl", + "CO[C@H](c1c(NC(=O)Nc2cnc(-n3nccn3)c(Cl)c2)cnc2cc(Cl)nn12)[C@@H](C)OC", + "CCOc1cc2ncnc(NCc3c(F)cccc3Cl)c2cc1OCC", + "CCOC(=O)N(C)Cc1nc2ccccc2n1Cc1c(F)cccc1Cl", + "COc1ccc(OC)c(-c2noc(CN(Cc3c(F)cccc3Cl)S(C)(=O)=O)n2)c1", + "O=C(NCc1ccc(F)c(Cl)c1)C1CCN(c2nnc3ccccn23)CC1", + "COCc1nnc(N2CC(Oc3ccc(F)cc3Cl)C2)n1-c1ccc(OC)nc1", + "Clc1ccc2c(c1)CCc1cccnc1C2=C1CCNCC1", + "CC/C(=N/NC(=O)C1CC1c1ccccc1)c1cccc(Cl)c1", + "Cc1ccc(Cl)cc1C(=O)N1CCN(C(=O)c2ccccc2)CC1", + "CCc1ccc(NC2CC(=O)N(c3ccc(Cl)cc3C)C2=O)cc1", + "CCN1C(=O)CCc2cc(NC(=O)Cc3ccccc3Cl)ccc21", + "Cc1cccc(C(=O)N(CN2CCCC2=O)c2cccc(Cl)c2)c1", + "CC1(C)C(=O)N(CC(=O)NCc2ccccc2Cl)c2ccccc21", + "Cc1ccc(N2C(=O)CC(NCCc3ccc(Cl)cc3)C2=O)cc1", + "Cc1c(Cl)cccc1N1CC(C(=O)NCc2ccccc2)CC1=O", + "O=C(Nc1ccccc1)c1ccc(Cl)c(NC(=O)C2CCCC2)c1", + "CCOc1ccc2c(c1)C(NC(C)=O)C(=O)N2Cc1cccc(Cl)c1", + "COc1ccc(NC(=O)Cc2ccc(Cl)cc2)cc1N1CCCC1=O", + "Cc1ccccc1OCC(=O)NCC1CN(c2cccc(Cl)c2)C(=O)O1", + "O=C(O)c1cccc(NC(=O)N2CCC(Oc3ccccc3Cl)CC2)c1", + "Clc1cccc(C2(CNC(c3ccccc3)c3ncn[nH]3)CC2)c1", + "CCN(CC)c1nc(-c2ccc(Cl)cc2)nnc1-c1ccccc1", + "CCCOc1ccc(NC(=O)c2cncc(-c3cnn(C)c3)c2)cc1Cl", + "Cn1nc(-c2cccs2)cc1C(=O)N1CCCC(Oc2ccncc2Cl)C1", + "CC(NC(=O)c1cn[nH]c1-c1ccc(Cl)cc1)c1cccc(NS(C)(=O)=O)c1", + "CCC1(C)Cc2c(sc3nnn(CC(=O)Nc4cccc(Cl)c4)c(=O)c23)CO1", + "CN1CCN(NC(=O)c2cc(-c3ccc(Cl)s3)nc3ccccc23)CC1", + "Cc1ccc(NC(=O)C(C)Sc2nnc(C)n2-c2cccc(Cl)c2)cc1", + "C[C@H](CN(C)C)Oc1nc(Nc2cc3cccc(Cl)c3cn2)cnc1C#N", + "Cc1nc(NCCNC(=O)c2ccc(Cl)cc2)cc(Nc2ccccn2)n1", + "Cn1ncc2c1CCN(C(=O)c1ccc(Cn3cc(Cl)cn3)cc1)C2C(N)=O", + "CC(O)c1cc(C(=O)N[C@@H](C)Cn2ccc(-c3ccc(C#N)c(Cl)c3)n2)n[nH]1", + "O=C(COc1ccc(Cl)cc1)N1CCN(c2cc(-n3cccn3)ncn2)CC1", + "COc1ccc(/C=N/NC(=O)CSc2nnnn2-c2ccc(Cl)cc2)c(OC)c1OC", + "O=C(Nc1ccc2c(n1)CCC2)N1CC(O)CC1c1ccc(F)c(F)c1", + "Cc1ccc(N2CC(CNC(=O)Nc3c(F)cccc3F)CC2=O)cc1", + "Cc1nn(CCNC(=O)c2ccccc2SC(F)F)c(C)c1-c1ccco1", + "Cc1nn(CCNC(=O)c2ccccc2S(=O)(=O)C(F)F)c(C)c1-c1ccsc1", + "O=C(NCC(=O)N1CCN(c2ccccn2)CC1)c1ccc(OC(F)(F)F)cc1", + "O=C(c1cc(-c2ccco2)on1)N(CCn1ccc(C(F)(F)F)n1)C1CCCC1", + "COc1ccccc1-c1ccc(N2CC(N(C)Cc3nnc(C(F)(F)F)o3)C2)nn1", + "Nc1nnc(CCCCc2ccc(NC(=O)Cc3cccc(OC(F)(F)F)c3)nn2)s1", + "O=C(NCC1CCCC12NC(=O)NC2=O)Nc1ccn(-c2cccc(C(F)(F)F)c2)n1", + "COc1ccccc1NC(=O)N1CCC(COc2ccc3nnc(C(F)(F)F)n3n2)C1", + "Fc1ccccc1CN1CCCC(c2nc3ccccc3o2)C1", + "Cc1cccc(-c2nc(C)c(CCNS(=O)(=O)c3ccccc3F)s2)c1", + "O=C(COc1ccc(F)cc1)N[C@H]1CCC(=O)N[C@@H]1c1ccccc1", + "O=C(O)c1cccc(C(=O)N2CCCCC2Cc2ccc(F)cc2)n1", + "CC(C)(O)COc1ccc2c(Oc3ccc(N)cc3F)ccnc2c1", + "Cc1ccccc1OCC(=O)NC1CC(=O)N(c2ccc(F)cc2)C1", + "CN1C(=O)C(C)(C)COc2cc(NC(=O)c3cccc(F)c3)ccc21", + "Cc1noc(C)c1-c1ccc(CNC(=O)CCc2ccccc2F)o1", + "COCCNc1oc(-c2ccc(OC)cc2)nc1S(=O)(=O)c1ccc(F)cc1", + "Cc1ccc(Cn2c(CO)cnc2SCc2ccccc2F)cc1", + "O=C(c1cnn2cccnc12)N1CCC(Cc2cccc(F)c2)CC1", + "NCc1ccc2nc(C(=O)N3CCCC3c3ccc(F)cc3)cn2c1", + "Cc1cc(C(=O)N2CCc3cc(F)cc(C)c3C2)c2c(C)[nH]nc2n1", + "CCc1nc(-c2ccccc2NC(=O)C(C)Oc2ccccc2F)n[nH]1", + "CCCNC(=O)c1nnc2c(-c3c(F)cccc3OC)cccc2c1N", + "Cc1noc(C)c1CC(=O)N1CCCn2cc(-c3ccccc3F)nc21", + "Cc1cc2c(F)c(Oc3ncnn4cc(OC[C@@H](C)O)c(C)c34)ccc2[nH]1", + "CCOC(=O)c1cn(CC)c2cc(-n3cc(C4CC4)nn3)c(F)cc2c1=O", + "Cn1cccc1C(=O)N1CCC(n2c(=O)[nH]c3ccc(F)cc3c2=O)CC1", + "Cc1oc(-c2[nH]ncc2C(=O)N2CCOCC2)cc1S(=O)(=O)Nc1cccc(F)c1", + "Cc1cc(I)ccc1NC(=O)C1CC(O)CN1C(=O)Oc1ccccc1", + "CN1CCC2=C(C1)c1ccccc1Cc1ccccc12", + "Nc1ccc(C(c2ccc(N)cc2)c2ccc(N)cc2)cc1", + "Cc1cc(C(=O)NCCOc2ccccc2-c2ccccc2)n[nH]1", + "O=C(C1CC(c2ccccc2)=NO1)N1CCCC1c1cccnc1", + "O=c1[nH]c2ccccc2c(=O)n1CCN1CCc2ccccc2C1", + "Cc1ccc(C(=O)N2CCCCC2c2nc3ccccc3o2)nc1", + "CN(CCNC(=O)c1cc(=O)[nH]c2ccccc12)c1ccccc1", + "CNC(C)Cc1noc(-c2oc3c(ccc4ccccc43)c2C)n1", + "CCn1ccnc(Nc2ccc(OCc3ccccc3)cc2)c1=O", + "O=C(O)c1cccc2cn(-c3ccc([C@@H]4CCCNC4)cc3)nc12", + "O=C(/C=C/N1C[C@H]2C[C@@H]1CN2c1ccccn1)c1ccccc1O", + "C[C@H](NC(=O)CCc1nc2ccccc2c(=O)[nH]1)c1ccccc1", + "NC[C@@H](C(=O)Nc1ccc2cnccc2c1)c1ccc(CO)cc1", + "COc1ncccc1NC(=O)CC(c1ccccc1)n1cccc1", + "O=C(Cn1cccc1)N1CCC(Oc2ccc3ccccc3n2)C1", + "COc1ccc(-c2c(C(=O)N3CCCC3)nc3ccccn23)cc1", + "O=C(Nc1ccc(-c2nc3ncccc3o2)cc1)C1CCCCC1", + "O=C(COCc1ccccc1)N1CC(n2cnc3ccccc32)C1", + "C/C(=N\\NC(=O)c1cccc(N2CCCC2=O)c1)c1ccccc1", + "Cc1ccc(NC(=O)Cc2nn(C)c(=O)c3ccccc23)c(C)c1", + "CCOc1ncccc1CN(C)C(=O)c1ccc2ccccc2n1", + "c1ccc2c(c1)ncn2C1CN(Cc2ccc3c(c2)OCCO3)C1", + "COc1ccc(-c2cn3c4ccccc4nc3n2CCCO)cc1", + "O=C(NCCc1ccccc1)NCc1ccc(-c2ccco2)nc1", + "COc1ccc(CCC(=O)N/N=C/c2c[nH]c3ccccc23)cc1", + "CCOC(=O)c1nc(NC(C)c2ccccc2)c2ccccc2n1", + "CC(C)Oc1ccc(C(=O)Nc2cccc(-c3ccn[nH]3)c2)cc1", + "O=C(COc1ccccc1)NCCn1cc(-c2ccccc2)cn1", + "Cc1cccc(-c2cc3n(n2)CCCN(C(=O)c2ccoc2)C3)c1", + "COc1ccc(C(C#N)N2CCC(c3ccccc3)=N2)cc1OC", + "COc1ccccc1CNC(=O)c1cc(C)nn1-c1ccccc1", + "CCc1ccccc1NC(=O)COc1nc(C)nc2ccccc12", + "CC(C)(C)c1ccc(C(=O)Nc2cc(-c3ccccn3)no2)cc1", + "C[C@H](NC(=O)OCc1ccccc1)c1ncc(-c2ccccc2)[nH]1", + "COc1cc2c(cc1OC)CN(c1cnc3ccccc3n1)CC2", + "CCCc1cc(C(=O)N/N=C/c2ccc(C)o2)c2ccccc2n1", + "OC(CNCc1cccc(Oc2ncccn2)c1)c1ccccc1", + "O=C(Cn1cnc2ccccc21)NCC1Cc2ccccc2CO1", + "Cc1ccc(OC2CCN(C(=O)c3ccc4cc[nH]c4c3)C2)nc1", + "O=C(Cc1ccsc1)N[C@H]1CCN(C(=O)c2ccc3cc[nH]c3c2)C1", + "O=S(=O)(c1ccccc1)c1cnc2c(N3CCNCC3)cccc2c1", + "O=C(NCC(c1ccsc1)N1CCC1)c1cc(-c2ccccc2)on1", + "O=C(Cc1csc(-c2ccccn2)n1)N[C@H](CO)Cc1ccccc1", + "Cc1oc(-c2ccccc2)nc1CSc1nc(=O)c2c([nH]1)CCCC2", + "CSc1nc2ccsc2c(=O)n1CC1CC(=O)N(Cc2ccccc2)C1", + "CNC(=O)Cc1ccc(NS(=O)(=O)c2c(C)ccc3cccnc23)cc1", + "CC(=O)N1CCC(C(=O)Nc2nc(-c3cc4ccccc4o3)cs2)CC1", + "CCCOc1ccc(S(=O)(=O)Nc2cccc(-c3cccnc3)n2)cc1", + "Cc1onc(N)c1S(=O)(=O)N1Cc2ccccc2C(c2ccccc2)C1", + "COc1ccc(C2(C(=O)Nc3cc(-c4nnc(C)o4)sc3C)CC2)cc1", + "O=C(COc1ccccc1)NCCCn1nc(-c2cccs2)ccc1=O", + "CCNS(=O)(=O)c1ccc(NC(=O)Nc2cccc3ccccc23)cc1", + "O=C(c1ccc2cc[nH]c2c1)N1C[C@H]2C[C@@H]1CC2NS(=O)(=O)c1cccs1", + "COc1cccc(N2CC(=O)N(NC(=O)CSc3ccccc3)CC2=O)c1", + "COc1cc(OC)cc(C(=O)NCCOc2ccc(-c3cccs3)nn2)c1", + "Cc1oc(C(=O)NCc2cccnc2)cc1S(=O)(=O)N(C)c1ccccc1", + "O=C(NC1C[C@H]2C[C@@H]1N(C(=O)Nc1ccc3c(c1)OCO3)C2)c1cccs1", + "Cn1nc(-c2ccccc2)cc1C(=O)N1CC(S(=O)(=O)Cc2ccco2)C1", + "COc1ccc(C(=O)CSc2c(C)cnc3c2c(=O)n(C)c(=O)n3C)cc1", + "CN(C)S(=O)(=O)c1ccc(C(=O)NCc2ccnc(-c3ccco3)c2)cc1", + "COc1cc(C(=O)Nc2nnc(Cc3ccccc3)s2)cc(OC)c1OC", + "COC(=O)c1ccc(S(=O)(=O)Nc2cc(C)nn2-c2ccccc2)cc1OC", + "COc1cccc(C2C3=C(COC3=O)Nc3c2c(=O)n(C)c(=O)n3C)c1OC", + "O=C(c1cccc(N2C(=O)CCS2(=O)=O)c1)N1CCN(C(=O)c2ccco2)CC1", + "Cc1cccc(NC(=O)Cc2csc(Nc3ccccc3)n2)c1C", + "Cc1cccc2sc(N(Cc3cccnc3)C(=O)C3CCC3)nc12", + "Cc1cc2nc(SCC(=O)N3CCc4ccccc43)[nH]c2cc1C", + "Cc1cccc(C(=O)Nc2nnc(-c3c(C)cc(C)cc3C)s2)c1", + "Cn1c(CCc2ccccc2)nnc1SCC(=O)c1ccccc1", + "CN(C)c1cccc(C(=O)NCc2ccnc(-c3ccsc3)c2)c1", + "Cn1cc(C2CN(C(=O)Cc3cccs3)Cc3ccccc32)cn1", + "CNC(=O)CSc1ncc(-c2ccccc2)n1-c1ccccc1C", + "CCC(C(=O)NCc1nccnc1-c1cccs1)c1ccccc1", + "Cc1ccc2nsnc2c1NC(=O)C1(c2ccccc2)CCCC1", + "CC1=C(C(=O)Nc2ccccc2)C(c2ccccc2)NC(=S)N1C", + "CN(C)c1cccc(C(=O)NCc2cncc(-c3cccs3)c2)c1", + "CCC(C(=O)N(C)c1nnc(-c2ccccc2)s1)c1ccccc1", + "CN(C)c1cccc(C(=O)NCc2cccnc2-c2cccs2)c1", + "Cc1cccc(-n2nc3c(c2NC(=O)Cc2cccs2)CSC3)c1C", + "N#Cc1c(N2CCCC2)cc(-c2cccnc2)c2c1CCCS2", + "CC(C)(C)n1nc(-c2cccc3ccccc23)c2c(N)ncnc21", + "c1ccc(N2CC3CCN(c4cnc5ccccc5n4)C3C2)nc1", + "O=C(Cn1cnnn1)N1CCc2ccccc2C1Cc1ccccc1", + "Cc1cncc(CCC(=O)Nc2ccc(Nc3ncccn3)cc2)c1", + "O=C(Nc1cccc(-c2ccn[nH]2)c1)c1ccc(N2CCCC2)nc1", + "Cn1ncc2c(N3CCCC4(C=Cc5ccccc5O4)C3)ncnc21", + "COCCCNc1nc2c(-c3ccccc3)nnn2c2ccccc12", + "Cn1ncc(C(=O)NCCc2c[nH]c3ccccc23)c1-n1cccc1", + "Cc1ccc(-c2cc3n(n2)CCCN(C(=O)c2cnccn2)C3)cc1", + "Cc1cc(NC(=O)c2ncnc3c2CCCC3)n(-c2ccccc2)n1", + "Cc1ccc(N2CC(N(C)C(=O)c3nccc4ccccc34)C2)nn1", + "Cn1c(N2CCCC(c3nc4ccccc4o3)C2)nc2cccnc21", + "Cc1cc(C(=O)Nc2cc(C)nn2-c2ccccc2)nc(C2CC2)n1", + "Cc1cc(C)n(Cc2cccc(C(=O)N/N=C/c3cccnc3)c2)n1", + "c1ccc2oc(N3CCN(Cc4cn5ccccc5n4)CC3)nc2c1", + "Cc1cc(C)cc(-c2cc(NC(=O)c3ccc(NC(N)=O)cc3)n[nH]2)c1", + "CC(C)C(=O)Nc1cccc(NC(=O)c2cccc(-c3ncn[nH]3)c2)c1", + "O=C(Cc1n[nH]c(=O)c2ccccc12)NC1CCN(c2ccccn2)C1", + "O=C(Cc1ccccc1)N1CCCC(c2nc(-c3cnccn3)no2)C1", + "CCn1nc(C)cc1C(=O)Nc1cccc(C(=O)Nc2ccccn2)c1", + "Cc1ncn(CC(=O)NCc2ccc(-c3cccnc3)nc2)c(=O)c1C", + "Cc1ccc(NC(=O)N2CC(c3nc(-c4cccnc4)no3)C2)cc1C", + "Cc1c(NC(=O)c2cc3c(nn2)CCC3)c(=O)n(-c2ccccc2)n1C", + "Cc1ccc(C(=O)N2CCCCC2c2nc(-c3cccnc3)no2)cn1", + "Cc1ccc(OC2CCCN(C(=O)c3cnc4ccccc4n3)C2)nn1", + "Cc1noc(-c2cccnc2N2CCC(NC(=O)c3ccccc3)C2)n1", + "Cn1c(=O)c2c(NCCc3c[nH]c4ccccc34)ccnc2n(C)c1=O", + "Cn1nc(-c2ccccc2)cc1C(=O)N1CCC(Oc2ccncn2)C1", + "Cc1ccccc1NC(=O)Cn1nc(-c2cccnc2)n(C2CC2)c1=O", + "O=C(NCc1csc(-c2ccccc2)n1)c1ccc(N2CCOCC2)nn1", + "O=S(=O)(c1ccccc1)c1nnn2c1nc(N1CCCCCC1)c1sccc12", + "CN1CC(c2nc(-c3cccc(OCc4cccnc4)c3)no2)NCC1=O", + "COc1cc(=O)n(-c2ccccc2)cc1C(=O)N1CCC(n2nccn2)C1", + "COc1cc(OC)cc(-c2nc(-c3ccc4nnn(C(C)C)c4c3)no2)c1", + "CC(NS(=O)(=O)c1cc2c3c(c1)CC(=O)N3CCC2)c1nnc2ccccn12", + "Cn1cnnc1-c1ccc(NS(=O)(=O)c2ccc(N3CCCC3=O)cc2)cc1", + "CCOc1ncc(NC(=O)c2ccc(Oc3ncccn3)cc2)c(OCC)n1", + "Cc1nc(NCc2ccccc2Cn2ccnc2)c2c(C)csc2n1", + "CSc1nn2c(C)cc(C)nc2c1-c1cc(-c2ccc(C)cc2)n[nH]1", + "CN(C)C(CNc1ncnc2cnccc12)c1csc2ccccc12", + "CN1CCC(c2nnc3sc(-c4ccc5ccccc5c4)nn23)CC1", + "Cc1ccc(NCc2nnc(SCC#N)n2-c2ccccc2)c(C)c1", + "Cc1cc(N2CCC(c3ccc4cccnc4n3)CC2)n2ncnc2n1", + "Cc1nnc2c(N3CCC(c4ccc5cccnc5n4)CC3)nccn12", + "Cn1c(N2CCC3CN(c4ccc(C#N)cn4)CC32)nc2cccnc21", + "Cn1c(N2CC3CN(c4nccc(C#N)n4)CC3C2)nc2ccccc21", + "Cc1cc(N(C)C2CN(c3ccc4nncn4n3)C2)c2ccccc2n1", + "Cn1cnc2ncnc(N3CCN(c4ccnc5ccccc45)CC3)c21", + "Cc1cc(NC(=O)Cn2cnc3c(cnn3C)c2=O)n(Cc2ccccc2)n1", + "Cc1cc(C)nc(NS(=O)(=O)c2ccc(Nc3nc(-c4sc(N)nc4C)cs3)cc2)n1", + "Nc1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[nH]1", + "COc1ccc(CNCc2cccc3ccccc23)cc1", + "O=C(CCCc1ccccc1)NCc1ccc(-c2ccsc2)o1", + "O=C(CCc1ccccc1)NCC(c1ccco1)c1cccs1", + "COc1ccc2c(c1)c(C(=O)CSc1ccccc1)c(C)n2C", + "O=S(=O)(c1cccc(-c2ccccc2)c1)N1C2C=CCC1CC2", + "CCC(C(=O)NCc1cc(-c2ccoc2)cs1)c1ccccc1", + "O=C(O)C1CCN(C(=O)C2CC2c2ccc3ccccc3c2)C1", + "O=c1c(CCCOCc2ccccc2)c(O)[nH]c2ccccc12", + "O=C(c1ccc(Oc2ccccc2)cc1)N1C2CCC1COC2", + "Cc1ccc(OC(=O)C2CC(=O)N(c3ccc(C)cc3)C2)cc1", + "O=C(CCN1Cc2ccccc2C1)c1ccc2c(c1)OCCO2", + "Cc1ccc(OC(=O)CCC(=O)N2CCc3ccccc32)cc1", + "CC(=O)OC1C(=O)N(Cc2ccccc2)C1c1ccc(C)cc1", + "COCCN(Cc1ccoc1)C(=O)c1cccc2ccccc12", + "CCC(C(=O)NCc1ccc(-c2ccoc2)o1)c1ccccc1", + "CCOc1ccccc1N1C(=O)C2C3C=CC(C4CC34)C2C1=O", + "COc1ccc2c(=O)c(-c3c(C)cc(C)cc3C)c(O)[nH]c2c1", + "COc1cccc(CC(=O)NCC(c2ccco2)c2cccs2)c1", + "COc1cccc2cc(C(=O)N3CCC(c4ccsc4)CC3)oc12", + "CC(Oc1ccccc1)C(=O)NCCc1ccc(-c2ccoc2)s1", + "CCOc1ccc(CC(=O)NCc2cc(-c3ccco3)cs2)cc1", + "Cc1cc(C(=O)NCC(O)c2ccc(-c3ccsc3)cc2)c(C)o1", + "CC(Oc1ccccc1)C(=O)N(Cc1ccoc1)Cc1cccs1", + "Cc1ccc(C(=O)NCC(O)c2cc(-c3ccco3)cs2)c(C)c1", + "CCOc1ccccc1C(=O)N(Cc1ccoc1)Cc1cccs1", + "CC(Oc1ccccc1)C(=O)NCC(c1ccsc1)c1ccco1", + "CC(C)(C)c1ccc(C2NC(=O)C(O)=C2C(=O)c2cccs2)cc1", + "O=C(O)c1ccc(OCCNC(=O)C2CCc3ccccc32)cc1", + "C[C@@H](C(=O)O)N(C)C(=O)OCC1c2ccccc2-c2ccccc21", + "CCOC(=O)c1cc2c(=O)c3cc(C(C)C)ccc3oc2nc1C", + "CN(CC1Cc2ccccc2CO1)C(=O)c1ccc2c(c1)OCO2", + "COc1ccc(CCNc2cc(=O)oc3ccccc23)cc1OC", + "O=C(OCc1cc(-c2cc3ccccc3o2)on1)C1CCCCC1", + "COc1cccc(C(=O)NCC(OC)c2cc3ccccc3o2)c1", + "O=C(Nc1ccc2c(c1)OCO2)C1(c2ccccc2)CCOCC1", + "O=C(NCC(O)(c1ccccc1)C1CC1)c1ccc2c(c1)OCO2", + "CC(Cc1ccc2c(c1)CCO2)NC(=O)c1ccc2c(c1)OCO2", + "Cc1ccccc1NC(=O)CCC(=O)OCC(=O)c1ccccc1", + "COC1(CNC(=O)c2ccc3c(c2)OCO3)Cc2ccccc2C1", + "COc1ccc(N2C(=O)C(OC(C)=O)C2c2ccc(C)cc2)cc1", + "COc1cccc2cc(C(=O)NCCC(O)c3ccccc3)oc12", + "COC(=O)c1ccc(NC(=O)CCc2ccc3c(c2)CCO3)cc1", + "COc1ccc(OC)c(C(=O)N2CCc3c(cccc3C(=O)O)C2)c1", + "COc1cc(OC)cc(C(=O)NCC(c2ccco2)c2ccco2)c1", + "CC(C)OC(=O)c1ccc(NC(=O)c2ccc3c(c2)OCCO3)cc1", + "COC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O", + "COc1ccc(C(=O)COC(=O)CN2C(=O)C3CC=CCC3C2=O)cc1", + "O=C(C[C@H](NC(=O)OCc1ccccc1)C(=O)O)OCc1ccccc1", + "COC(=O)c1ccc(C(=O)OC)c(NC(=O)Cc2ccc(OC)cc2)c1", + "COc1ccc(S(=O)(=O)n2cc(CCC(=O)O)c3cc(OC)ccc32)cc1", + "COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2ccc(SC)cc2OC)c1", + "CN1CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1", + "c1ccc(COc2cccc(CNCc3cccs3)c2)cc1", + "CN1CCC(=C2c3ccccc3Sc3ccccc32)CC1", + "O=C(c1cc2n(n1)C(C(F)(F)F)CC(c1ccc(Br)cc1)N2)N1CCCCC1", + "CCOP(=O)(Cc1ccc(C(=O)Nc2ccc(Br)cc2C#N)cc1)OCC", + "Cn1cc(Br)cc(NC(=O)N2CC3(CCC3)C2c2ccccc2)c1=O", + "COc1ccc(Nc2cc(C)nc3c(C)cc(Br)c(N)c23)cc1OC", + "O=C(c1cncc(Br)c1)N1CC2CN(c3cc(C4CC4)ncn3)CC2C1", + "O=C(Nc1cncnc1N1CCCC1)C1CC(=O)N(c2cccc(Br)c2)C1", + "CC(NC(=O)c1ccc(Br)cc1)c1ccc2c(c1)CCCC2", + "O=C(Cc1ccccc1Cl)N1CCC(COc2ccncc2Cl)CC1", + "CC(=O)Nc1cccc(/C(C)=N/NC(=O)CN(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)c1", + "COc1cc(/C=N/NC(=O)N/N=C/c2cc(Cl)c(OC)c(OC)c2)cc(Cl)c1OC", + "Cc1cnc(NC(=O)CSc2n[nH]c(C(NC(=O)c3ccc(Cl)cc3Cl)C(C)C)n2)s1", + "Clc1ccc(Cn2c(CN3CCCC3)nc3ccccc32)cc1", + "O=C(COc1ccc(Cl)cc1)N1CCC2CN(c3ccccn3)CC21", + "CCc1cc(-c2csc(S(=O)(=O)N3CCN(c4ccc(Cl)cc4)CC3)c2)on1", + "Cc1cccc(C2CC2)c1Oc1nnc(Cl)cc1OC(=O)N1CCOCC1", + "COc1ccc(-c2noc(CN(C(C)C)S(=O)(=O)c3ccc(Cl)cc3)n2)cc1", + "C/C(=N\\NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)c1cc(Cl)ccc1O", + "Cn1cc(C2CCCCN2C(=O)c2cn(-c3cccc(Cl)c3)cn2)cn1", + "O=S(=O)(c1ccccc1Cl)N1CCC(COc2ccc3nnc(C4CC4)n3n2)C1", + "Cc1ccc(NC(=O)C2CCCN(c3ccc(-n4cncn4)nn3)C2)c(Cl)c1", + "COc1ccc(Cl)cc1NC(=O)C1CCCN(c2cc(-n3cncn3)ncn2)C1", + "O=C(NCC1(c2ccccc2)CCCC1)c1ccc(Cl)cc1", + "C=CCN1CCc2c(cc(O)c(O)c2Cl)C(c2ccccc2)C1", + "Cc1cc(OCC(=O)N2c3ccccc3CC2C)cc(C)c1Cl", + "O=C(Cc1ccc(Cl)cc1)Nc1ccccc1OCC1CCCO1", + "O=C(NCC1CCCO1)c1ccc(COc2ccc(Cl)cc2)cc1", + "COc1cccc2c1N(S(=O)(=O)c1ccc(Cl)cc1)C(C)(C)C=C2C", + "O=C(N1CC(S(=O)(=O)c2ccc(Cl)cc2)C1)C1(c2cccs2)CCCC1", + "CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(=O)O", + "O=C(c1cc(OCC(F)F)ccn1)N1CCC(Cc2ccccc2)C1", + "CC(C(=O)NC(C)(C)C(=O)Nc1ccccc1)c1c(F)cccc1F", + "CC(C)(CNC(=O)c1cccc(F)c1)CNC(=O)c1cccc(F)c1", + "Cc1cccnc1OCC1CCN(C(=O)c2c(F)cccc2F)CC1", + "CC(C)(CNC(=O)c1ccccc1F)CNC(=O)c1ccccc1F", + "O=C(CC(NCCc1ccccc1)C(=O)O)Nc1ccc(OC(F)F)cc1", + "O=C(NCCc1cnc(C2CC2)nc1)N1CCc2c(F)ccc(F)c2C1", + "Cc1ncnc(N2CCN(C(=O)C3(c4ccc(F)cc4)CC3)CC2)c1F", + "CC(NC(=O)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)c1c(F)cncc1F", + "Cc1nc(N2CC3CN(C(=O)COc4ccccc4F)CC3C2)[nH]c(=O)c1F", + "Cn1c(=O)c(Oc2ccc(F)cc2F)cc2cnc(NC(CCO)CCO)nc21", + "CN(C1CN(c2ccc3nnc(C4CCC4)n3n2)C1)S(=O)(=O)c1cc(F)cc(F)c1", + "COc1cc(F)c(F)c(Nc2ccc(I)cc2F)c1NS(=O)(=O)C1(C[C@H](O)CO)CC1", + "O=C(Cn1nc(C(F)(F)F)c2c1CCCC2)N1CCCc2ccccc21", + "O=C(Cc1ccc(C(F)(F)F)cc1)N1CCc2[nH]cnc2C12CCOCC2", + "O=C(Cc1cccnc1)N1CCCC(COc2ncccc2C(F)(F)F)C1", + "O=C(Nc1cccn(CC(F)(F)F)c1=O)N1CCOC(Cc2ccccc2)C1", + "O=C(NC(CN1CCOCC1)c1ccccc1)c1cc(C(F)(F)F)c[nH]c1=O", + "C[C@@H]1CN(c2c(F)c(F)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@H](C)N1", + "O=C(c1cc(C2CC2)on1)N1CCC(COc2ncccc2C(F)(F)F)CC1", + "O=C(c1ccccc1C(F)(F)F)N1CCC(N2CC(=O)N(C3CC3)C2=O)CC1", + "CC(C)(C)c1nc2ccccc2n1C1CN(c2nccc(C(F)(F)F)n2)C1", + "CC1CN=C2C=C(N3CCN(C(=O)c4cccc(OC(F)(F)F)c4)CC3)N=CN21", + "COCCn1ccc2c(OCC(=O)N3CCn4c(nnc4C(F)(F)F)C3)cccc21", + "COc1ccc(-n2nnnc2-c2cnc(N3C(C)COCC3C)nc2C(F)(F)F)cc1", + "CC(Cc1cccc(C(F)(F)F)c1)NCCOC(=O)c1ccccc1", + "O=C(CSc1nc(-c2ccc(F)cc2)cc(C(F)(F)F)n1)NCCN1CCOCC1", + "NC(=O)c1ccc(NC(=O)N2CCCC2Cc2ccc(F)cc2)cc1", + "CCC(=O)N1CCc2ccc(NC(=O)Nc3ccccc3F)cc2C1", + "Cc1ccc(=O)n(CC2CN(C(=O)C3(c4ccc(F)cc4)CC3)C2)n1", + "O=C(CN1CCOCC1)N1N=C(c2cccc(F)c2)CC1c1cccs1", + "O=C(N[C@H]1C[C@@H]2C[C@H]1N(C(=O)NCc1cccc(F)c1)C2)c1cccs1", + "CN1C[C@@H]2C[C@H]1CN2c1cc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1", + "COc1ccccc1CNC(=O)NC1CC(=O)N(c2cccc(F)c2)C1", + "CCCCN(C)S(=O)(=O)c1ccccc1-c1nc(-c2ccc(F)cc2)no1", + "O=C(N1CC2CN(c3nccs3)CC2C1)C1(c2ccc(F)cc2)CC1", + "Nc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCCCC2)n1", + "CCc1ncnc(N2CC(n3c(C4CC4)nc4ccccc43)C2)c1F", + "CCc1ncnc(N2CCC(c3ccc4cccnc4n3)CC2)c1F", + "COc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCNCC2)n1", + "Cc1ncnc(N2CCN(C(=O)Cn3ccc4ccccc43)CC2)c1F", + "CCc1ccc(Cn2nnc(C(=O)NCc3ccc(F)cc3)c2N)cc1", + "CCNc1nc(C(N)=O)c(NC(=O)c2cc(-c3ccc(F)cc3)n(C)c2C)s1", + "O=C(Cn1nc2c(=O)n(-c3cccc(F)c3)ccn2c1=O)NC1CCCCC1", + "Fc1ccc(Nc2nc(N/N=C/c3ccco3)nc(N3CCCCC3)n2)cc1", + "O=C(C(CO)c1ccccc1)N(Cc1ccccc1F)C1CC1", + "CCCOc1cccc2c1CCN(Cc1ccc(F)cc1)C2=O", + "Cc1cc(OC2CCN(C(=O)CCc3ccccc3F)C2)cc(=O)o1", + "CC1CCN(C(=O)c2cc(=O)c(OCc3ccc(F)cc3)co2)CC1", + "O=C(Cc1ccc(F)cc1)N1CCSC(c2ccccc2)CC1", + "CCOC(=O)N1CCN(C(=O)c2cc(I)ccc2NC(=O)c2ccco2)CC1", + "CN1CCc2c(c3ccccc3n2Cc2ccccc2)C1", + "O=C(c1cccc2c1OCCN2)N1CCC(c2ccccc2)C1", + "CN(Cc1cccc(O)c1)C(=O)CCc1c[nH]c2ccccc12", + "COc1ccc(/C=C2\\CCCN=C2c2cccnc2)c(OC)c1", + "CCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O", + "CCCCN(C(=O)c1cc2nc(C)ccc2o1)c1ccccc1", + "CN(C)CCOC(=O)C1c2ccccc2C=Cc2ncccc21", + "CC(O)c1ccc(-c2ccc(CNCc3ccccn3)o2)cc1", + "c1ccc2c(CCNCc3ccc4c(c3)OCCO4)c[nH]c2c1", + "Cc1ccc(NC(=O)c2ccccc2NC(=O)C2CC2)cc1C", + "O=C(COc1ccc2ccccc2c1)N/N=C/C1CC=CCC1", + "CCOc1ccccc1NC(=O)CCc1cccc2[nH]ccc12", + "COc1ccc(CC(=O)NCCn2ccc3ccccc32)cc1", + "O=C(NCCc1ccccc1)c1ccccc1NC(=O)C1CC1", + "O=C(CCc1ccccc1)Nc1cccc(N2CCCC2=O)c1", + "CCOc1ccc(CNc2cccc3cccnc23)cc1OC", + "COc1ccc(C)cc1NC(=O)CCc1cccc2[nH]ccc12", + "CCC1C(=O)NCCN1C(=O)c1ccc(-c2ccccc2)cc1", + "O=C(CCCc1ccccc1)Nc1ccc2c(c1)CCC(=O)N2", + "O=C(c1ccccc1)N1CCCN(C(=O)c2ccccc2)CC1", + "CCCCNC(=O)c1cc(-c2ccc(C)o2)nc2ccccc12", + "Cc1ccccc1CC(=O)NC1CCN(c2ccccc2)C1=O", + "Cc1c(NC(=O)CC(C)C)cccc1-c1nc2ccccc2o1", + "CC(NC(=O)c1ccc(NC(=O)C2CC2)cc1)c1ccccc1", + "O=C(CCCc1ccccc1)Nc1ccc2c(c1)C(=O)NCC2", + "CCN(C(=O)c1cccc(NC(=O)C2CC2)c1)c1ccccc1", + "Cc1ccc(C)c(OCC(=O)NCc2sc(-c3cccs3)nc2C)c1", + "CCN(CC)S(=O)(=O)c1cccc(-c2csc(-c3ccccc3)n2)c1", + "COc1ccc2c(c1OC)C(C)=NC(Cc1ccccc1)C(=O)N2", + "COc1cc(CC(=O)Nc2cccc3c2CCNC3=O)ccc1C", + "C[C@H](NC(=O)CN1C(=O)CCOc2ccccc21)c1ccccc1", + "O=C(Nc1cnc2c(c1)COCC2)c1cccc(C2CCOC2)c1", + "COc1ccccc1C1CCCN1C(=O)c1cccc(C(N)=O)c1", + "O=C(c1cncc(-c2ccc3c(c2)CCO3)c1)N1CCC[C@@H]1CO", + "COc1cccc(C(=O)N[C@H]2CCC(=O)N[C@@H]2c2ccccc2)c1", + "CC(CNC(=O)c1ccc2c(c1)C(=O)NCCO2)c1ccccc1", + "CNC(=O)c1cccc(NC(=O)CC2OCCc3ccccc32)c1", + "O=C(c1cc(=O)[nH]c2c1CCCC2)N1CCOc2ccccc2C1", + "O=C(OC1C[C@@H]2CC3C[C@H](C1)N2CC3=O)c1c[nH]c2ccccc12", + "CC(C)(OCc1nn(Cc2ccccc2)c2ccccc12)C(=O)O", + "Cc1ccc(OCC(=O)N/N=C2\\CCOc3c(C)cccc32)cc1", + "COc1ccccc1NC1C=CC(=O)C1Nc1ccccc1OC", + "O=C(O)CC/C(=N/NC(=O)CCc1ccccc1)c1ccccc1", + "COc1ccc(CC(C)(O)CNC(=O)c2cccc(C#N)c2)cc1", + "CCCCN1C(=O)C(O)(CC(=O)c2cccnc2)c2ccccc21", + "COc1ccc(NC(=O)CN2C(=O)C(C)(C)c3ccccc32)cc1", + "CCC1=NN(C(=O)c2ccc(OC)cc2)C(O)(c2ccccc2)C1", + "CCn1c2ccccc2c2cc(NC(=O)CCCC(=O)O)ccc21", + "CC(=O)N(CN1C(=O)C2C3C=CC(C3)C2C1=O)c1ccc(C)cc1", + "COc1cccc(C(CNC(=O)c2cc3ccccc3[nH]2)OC)c1", + "COc1ccccc1C(=O)NC1CCN(c2ccc(C)cc2)C1=O", + "CCOC(=O)c1cnc2c(ccc3ccccc32)c1NCCOC", + "COc1ccccc1C1(C(=O)N2CC(Oc3ccncc3)C2)CC1", + "CCOc1ccc(CC(=O)Nc2ccc3c(c2)CC(=O)N3C)cc1", + "CN1CCN(C(=O)c2ccccc2-c2ccccc2C(=O)O)CC1", + "CCc1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1", + "O=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCc2ccccc21", + "O=C(O)c1cncc(C(=O)N2CCC(COCc3ccccc3)C2)c1", + "CCc1cc(C(=O)Nc2ccc3c(c2)OC2(CCCC2)O3)cc(=O)[nH]1", + "CCOc1nc(C(=O)N2CCCC3(C=Cc4ccccc4O3)C2)co1", + "COc1cccc(CC2CCCN2C(=O)c2cncc(C(=O)O)c2)c1", + "O=C(NC(c1cccnc1)C1CCOCC1)c1ccc2c(c1)OCO2", + "CCOc1ccc(-c2n[nH]c(C)c2Oc2cccc(OC)c2)c(O)c1", + "COc1ccc(OCC(=O)Nc2ccc(N3CCCC3=O)cc2)cc1", + "CC(NC(=O)OCc1ccccc1)C(=O)NCC(=O)c1ccccc1", + "CCOc1ccc(C(=O)Nc2ccc3c(c2)CC(=O)N3)cc1OCC", + "COC(=O)N1CCc2ccc(NC(=O)COc3ccccc3)cc2C1", + "CCCCOc1ccc(C(=O)NCc2cc(-c3ccco3)on2)cc1", + "COC(=O)c1ccccc1C(=O)N1CCC(Oc2cccnc2)CC1", + "Cc1cc(=O)oc(C)c1C(=O)Nc1ccccc1C(=O)N1CCCC1", + "CC(=O)c1cccc(NC(=O)c2ccc(OC3CCOCC3)nc2)c1", + "COC(=O)c1ccccc1N(C)C(=O)c1ccnc(OCC2CC2)c1", + "Cc1ccc(OCCCC(=O)Nc2ccc3c(c2)NC(=O)CO3)cc1", + "CC(=O)c1ccc(NC(=O)c2ccnc(OC3CCOCC3)c2)cc1", + "Cc1noc(C)c1-c1ccc(CNC(=O)C(C)Oc2ccccc2)o1", + "CCc1ccc(C2CC(c3ccco3)=NN2C(=O)CCC(=O)O)cc1", + "CCOc1ccc(-c2[nH]ncc2-c2ccc(OC)c(OC)c2)c(O)c1", + "COc1cc(N)c(-c2ccc3cc(OC)c(OC)cc3n2)cc1OC", + "CCCc1ccc(OCc2ccc(C(=O)Nc3cc(C)on3)o2)cc1", + "Cc1ccccc1CS(=O)(=O)NC(=O)CN1CCc2ccccc2C1=O", + "COCCNc1oc(-c2ccccc2C)nc1S(=O)(=O)c1ccccc1", + "O=C(CNC(=O)c1cccnc1OC1CCSC1)OCc1ccccc1", + "CN(C)C(=O)c1cc2c(s1)CCC(C(=O)Nc1ccc3c(c1)OCO3)C2", + "CC(C)(C)c1csc(-c2csc(S(=O)(=O)NCc3ccc4c(c3)OCO4)c2)n1", + "CCOc1cc2c(cc1CNC(=O)c1cccc(C(=O)O)n1)OC(C)C2", + "CCOC(=O)C1=C(N)OC(C)=C(C(C)=O)C12C(=O)N(C)c1ccccc12", + "COc1ccc(NC(=O)COc2cccc3c2CCNC3=O)c(OC)c1", + "O=C(NC1C[C@@H]2C[C@H]1CN2S(=O)(=O)c1ccc2c(c1)OCCO2)c1cccs1", + "CSc1ncccc1C(=O)N1CC2(CC(c3ccccc3)C2)C1", + "CN(C)C(CNC(=O)c1cccc2ccccc12)c1cccs1", + "COc1ccccc1CSc1nc2c(cc1C#N)CCCCC2", + "CCCCC(=O)NCc1ccc(-c2nc3ccccc3s2)cc1", + "O=C(NCC1(c2ccsc2)CCCC1)c1cc2ccccc2[nH]1", + "Cc1ccc2[nH]cc(CCNC(=O)CSc3ccccc3)c2c1", + "Cn1c(C(O)C2(c3cccnc3)SCCCS2)cc2ccccc21", + "O=C(Cn1ccc2ccccc21)N1CCSC(c2cccs2)CC1", + "CC(C)[C@@H]1CN2C(=N[C@@H]1c1ccccc1)Sc1ccccc12", + "c1ccc2cc(CN3CCN(c4ccncn4)CC3)ccc2c1", + "N#Cc1ccc(N2CC3CN(Cc4ccccc4)CC3C2)nc1", + "CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2[nH]1", + "Cc1ccc(Nc2cc(Nc3ccc(C)cc3)nc(C)n2)cc1", + "O=C(NCC1(Cc2ccccc2)CCC1)c1nccn2ccnc12", + "C[C@H](NC(=O)NCc1ccccc1-n1ccnc1)c1ccccc1", + "CN1CCCC1C(=O)Nc1ccc(-c2nc3ccccc3[nH]2)cc1", + "Cc1nc2ccccn2c1CNC(=O)NCC1Cc2ccccc21", + "CNc1ccc(-c2nc(N3CCOCC3)cc3ccccc23)cn1", + "CC1CN(C(=O)c2cnc3nc[nH]c3c2)CCC1c1ccccc1", + "Cc1ccccc1C1CCN(C(=O)c2ccc3n[nH]nc3c2)CC1", + "Cn1c(C(=O)NC2CCN(c3ccccn3)C2)cc2ccccc21", + "NC(=O)c1cccc2cn(-c3ccc([C@@H]4CCCNC4)cc3)nc12", + "NC(=O)c1cccc2cn(-c3ccc([C@H]4CCCNC4)cc3)nc12", + "CN(C)Cc1ccc(-c2nc3cccc4c3n2CCNC4=O)cc1", + "O=C(Nc1ccccc1)N1CCN(c2cccc3[nH]ccc23)CC1", + "NC(=O)c1cccc2cn(-c3ccc(C4CCCNC4)cc3)nc12", + "CC(C)c1cc(N2CCOCC2)n2c(nc3ccccc32)c1C#N", + "O=C(NCCc1c[nH]c2ccccc12)c1ncnc2c1CCCC2", + "c1ccc2c(N3CCC(COc4cnccn4)CC3)ccnc2c1", + "CCCc1c(C(=O)N(C)c2ccccc2)nnn1-c1ccccc1", + "CC(=O)Nc1ccc(CN2CC(n3cnc4ccccc43)C2)cc1", + "O=C(Cn1ccc2ccccc21)NC1CCN(c2ccccn2)C1", + "CN(C)c1ccc(C(=O)Nc2ccc(Cn3ccnc3)cc2)cc1", + "O=C(NCc1cccc2ccccc12)NC1CCn2nccc2C1", + "Cc1cc(C)c(NC(=O)c2cnn(-c3ccccn3)c2C)c(C)c1", + "O=C(NCc1cnn2c1CCCC2)c1ccc(-n2cccc2)cc1", + "c1ccc(-c2oncc2CN2CCN(c3ccccn3)CC2)cc1", + "c1ccc2c(N3CCCC(COc4ccncc4)C3)ncnc2c1", + "c1cnc(OCC2CCN(c3ccc4ccccc4n3)CC2)nc1", + "CC(C)(C)c1cn2nc(C(=O)N3Cc4ccccc4C3)ccc2n1", + "Cn1c(C2CCCCN2C(=O)c2ccccn2)nc2ccccc21", + "COc1ccccc1N1CCN(c2cnc3ccccc3n2)CC1", + "c1ccc2oc(C3CCCN(c4ncnc5c4CCC5)C3)nc2c1", + "Cc1cccc(CC(=O)NCCn2ccc(-c3ccccn3)n2)c1", + "O=C1CN(Cc2cn3ccccc3n2)CCN1Cc1ccccc1", + "c1ccc(-c2nnc(CN3CCN(c4ccccc4)CC3)o2)cc1", + "c1ccc2oc(C3CCCN(c4ccnc(C5CC5)n4)C3)nc2c1", + "O=C(Nc1ccn(Cc2ccccc2)n1)c1noc2c1CCCCC2", + "CCc1noc2ncc(C(=O)N3CCC(c4ccccn4)CC3)cc12", + "CC(C)CN1CC(c2nc(-c3nccc4ccccc34)no2)CC1=O", + "CC(C)n1ncc2cc(C(=O)N3CCc4ccc(O)cc4C3)cnc21", + "c1cc(N2CCCCC2)ccc1-c1noc(-c2cc(C3CC3)on2)n1", + "Nc1nnc(CN[C@@H]2C[C@H]2c2ccc(OCc3ccccc3)cc2)o1", + "CC(C)(C)c1[nH]cnc1/C=c1\\[nH]c(=O)/c(=C/c2ccccc2)[nH]c1=O", + "Oc1cccc(Nc2nc(NCC3CCCO3)c3ccccc3n2)c1", + "c1ccc2oc(N3CCC(COc4ccc(C5CC5)nn4)C3)nc2c1", + "Cn1nccc1-c1ccc(CCNC(=O)c2cc(C3CC3)on2)cc1", + "CC(C)CCC(=O)Nc1ccccc1-c1nc(-c2ccncc2)no1", + "Cc1cccc(NC(=O)N2CCC(Oc3ncccc3C#N)CC2)c1", + "Cc1ccccc1OCC(=O)NCCn1ccc(-c2ccccn2)n1", + "Cn1cc(-c2ccc(CCNC(=O)c3cccn(C)c3=O)cc2)cn1", + "CC(Oc1ccccc1)C(=O)NCc1cc(-c2ccncc2)nn1C", + "Cc1ccc2oc(N3CCN(C(=O)Cc4ccccc4)CC3)nc2n1", + "CCn1cnc2cc(NC(=O)c3ccc(N(C)C)cc3)ccc2c1=O", + "Cc1cccc(OCc2nc(-c3ccnc(N4CCCC4)c3)no2)c1", + "Cc1ccc(C)c(C(=O)N2CCN(c3nc4cccnc4o3)CC2)c1", + "Cc1noc(C2(NC(=O)c3ccc4ccccc4n3)CCCCC2)n1", + "CCOc1ccc(C(=O)NC(Cn2nccn2)c2ccccc2)cc1", + "CCn1ccc(C(=O)N(C)Cc2cccnc2Oc2ccccc2)n1", + "CCOc1ccccc1C(=O)NCc1cc(-c2ccncc2)nn1C", + "Cc1ccc(Cc2nc(-c3ccnc(N4CCOCC4)c3)no2)cc1", + "COc1ccccc1C(=O)NCCn1nc(-c2cccnc2)cc1C", + "c1ccc(CCc2nc(-c3ccnc(N4CCOCC4)c3)no2)cc1", + "Cc1cnc2c(c1N1CCc3ccccc3C1)c(=O)n(C)c(=O)n2C", + "O=C1NCCCN(C(=O)Cc2csc3nccn23)C1Cc1ccccc1", + "CC1(C)COCCN1C(=O)c1csc(-c2cnn(-c3ccccc3)c2)n1", + "O=S(=O)(Nc1ccc(Cn2cncn2)cc1)c1ccc2c(c1)CCCC2", + "Cc1cc(C2CCCN2C(=O)CCn2cnc3ccccc3c2=O)no1", + "Cc1cccc(N2CCN(C(=O)c3ccc4oc(=O)[nH]c4n3)CC2)c1C", + "CC(C)c1nc(C2CN(C(=O)c3ccc4ccccc4n3)CCO2)no1", + "CC1Cn2nc(C(=O)O)cc2CN1C(=O)CCc1c[nH]c2ccccc12", + "CNC(=O)N1N=C(c2ccc(N)cc2)c2cc3c(cc2CC1C)OCO3", + "CNC(=O)CNc1cnc2ccc(-c3ccc(OC)c(OC)c3)cc2n1", + "O=C(NCC(O)c1ccc(-n2cccn2)cc1)c1noc2c1CCCC2", + "COC(=O)c1ccc(C(=O)NCCc2csc(-n3nc(C)cc3C)n2)cc1", + "Cn1c(N2CCN(C(=O)c3ccco3)CC2)nc2sc3c(c2c1=O)CCC3", + "COc1ccc(-c2noc(C3CCCN3C(=O)c3sc(C)nc3C)n2)cc1", + "COc1ccc(CCNC(=O)Cn2nnc3ccccc3c2=O)cc1OC", + "Cc1ccc(C(=O)Cn2cnc3c(cnn3C3CCS(=O)(=O)C3)c2=O)c(C)c1", + "COCCNC(=O)Nc1c(C(=O)OC)sc2nc(-c3ccccc3)nc(C)c12", + "Cc1ccc2nc(C)c(NC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)c(=O)n2c1", + "COc1cccc(CNC(=O)Cn2ncc3c(c2=O)N(C2CC2)C(=O)CS3)c1", + "O=C(c1ccoc1)N1CCN(S(=O)(=O)c2cc(-c3noc(C4CCC4)n3)cs2)CC1", + "O=C(CN1CCN(c2nc3ccccc3s2)CC1)Nc1ccccc1", + "Cc1[nH]ncc1CCCNCc1ccc(-c2nc3ccccc3s2)o1", + "CCc1cc2c(Nc3ccc(CN4CCCC4=O)cc3)ncnc2s1", + "c1ccc(CN2CC3CN(c4nc5cnccc5s4)CC3C2)cc1", + "Cc1ccnc(N2CCN(c3ccc(-c4ccccc4)nn3)CC2)n1", + "Cc1nccc(N2CCN(c3cc(-c4ccccc4)ncn3)CC2)n1", + "O=C(Nc1ccc(-c2cnc[nH]2)cc1)C1CCN(c2cnccn2)CC1", + "CN(Cc1cccc(C#N)c1)C(=O)c1cc(C(C)(C)C)n2ncnc2n1", + "CN(C(=O)c1n[nH]c2ccccc12)C1CN(c2cc3c(nn2)CCC3)C1", + "Cc1ccccc1C(=O)N1CCN(c2cc(-n3cccn3)ncn2)CC1", + "Cn1c(N2CC3CN(C(=O)c4cnccn4)CC3C2)nc2ccccc21", + "c1cnc2c(N3CCCCC3)nc(NCc3ccc4c(c3)OCO4)nc2n1", + "Cn1nnnc1-c1cccc(NC(=O)CCC(=O)N2CCc3sccc3C2)c1", + "Cc1ccc(NC(=O)c2ccnc3c2nnn3C)cc1C(=O)N1CCOCC1", + "O=C(c1cccc(-c2noc(=O)[nH]2)c1)N1CCC(c2nnc3n2CCC3)CC1", + "O=C(Cn1nc2c(N3CCSCC3)nccn2c1=O)Nc1ccc2c(c1)OCCO2", + "O=C(CN1CCN(c2ccnc(-c3nccs3)n2)CC1)Nc1ccccc1", + "Cc1cccc(C)c1-n1nnnc1SCSc1nnnn1-c1c(C)cccc1C", + "O=C(c1ccc(O)cc1)c1c(O)cc(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O", + "COc1c2ccoc2cc2oc(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(=O)c12", + "CCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1", + "C=CC(C)(C)c1c2c(c(O)c3ccc(=O)oc13)C=CC(C)(C)O2", + "CC(C)=CC(=O)O[C@H]1Cc2cc3ccc(=O)oc3cc2OC1(C)C", + "COc1ccccc1C(=O)C(CCC(=O)O)c1ccccc1OC", + "C/C=C(/C)C(=O)OC(C)(C)C1Cc2cc3ccc(=O)oc3cc2O1", + "CC1CC(=O)C2=C(CCC3(O)C2C(=O)c2cccc(O)c2C3O)C1", + "C/C=C(/C)C(=O)OC1Cc2c(ccc3ccc(=O)oc23)OC1(C)C", + "CC(C)=CC(=O)OC(C)(C)C1Cc2cc3ccc(=O)oc3cc2O1", + "COc1ccc(C(=O)C(CCC(=O)O)c2ccc(OC)cc2)cc1", + "C/C=C(/C)C(=O)O[C@H]1Cc2cc3ccc(=O)oc3cc2OC1(C)C", + "OC(CN1CCNCC1)Cn1c2ccc(Br)cc2c2cc(Br)ccc21", + "CCOC(=O)C1CCCN(Cc2cn3c(-c4ccc(Br)cc4)nnc3s2)C1", + "COc1ccc(N2CC(C(=O)N3CC(Cn4cc(Br)cn4)C3)CC2=O)cc1", + "Cc1nn(-c2ccc(N3CCN(C(=O)c4ccc(Br)o4)CC3)nn2)c(C)c1C", + "O=C(CCCCCn1cc(Nc2ncc(Cl)c(Nc3ccc(Cl)cc3)n2)cn1)NO", + "CC(C)Cn1ncc(C(=O)NC2CCN(c3ccc(Cl)cc3)C2=O)c1C(F)F", + "C[C@@H]1COCCN1c1cc(=O)n2c(n1)N(Cc1cncc(Cl)c1)[C@@H](C(F)(F)F)CC2", + "C[C@@H]1COCCN1c1cc(=O)n2c(n1)N(Cc1cncc(Cl)c1)[C@H](C(F)(F)F)CC2", + "Cc1cc(C(=O)N[C@H]2CCO[C@@H]2c2ccnn2CC2CC2)c(Cl)cc1F", + "COC(=O)C(CC(C)C)NC(=O)c1nc(SCc2ccc(F)cc2)ncc1Cl", + "CC1CCN(c2cc(N)cc(C(=O)c3ccc(Cl)cc3)c2)CC1", + "O=C(Cc1ccc(Cl)cc1)Nc1ccccc1N1CCCCC1", + "Oc1cc2c(cc1O)CN(C(=S)NCCc1ccc(Cl)cc1)CCC2", + "Cc1ccc(S(=O)(=O)NCC2CC(=O)N(c3ccc(Cl)cc3)C2)c(C)c1", + "CC(Sc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1", + "O=S(=O)(c1ccc2c(c1)CCO2)N1CCC(COc2ccncc2Cl)CC1", + "O=S(=O)(Cc1ccccc1Cl)N1CCN(Cc2ccc3c(c2)OCO3)CC1", + "CN1CCN(C2Cc3ccccc3[S+]([O-])c3ccc(Cl)cc32)CC1", + "Clc1cccc(CN=C2Nc3ccccc3NC23CCNCC3)c1", + "Cn1c(CN2CCN(c3cccc(Cl)c3)CC2)nc2ccccc21", + "CNc1ccc(Cl)c(C(=O)NC2CCN(C(=O)c3ccncc3)CC2)c1", + "Cc1nc2cc(=O)[nH]n2c(C)c1CCC(=O)N(C)Cc1ccc(Cl)cc1", + "CNC(=O)C1CCN(C(=O)c2cc(C)nc(-c3ccc(Cl)cc3)n2)CC1", + "Cc1cc(OCC(=O)N2CC3CN(c4ncccn4)CC3C2)ccc1Cl", + "O=C(CCCSc1ccc(NC(=O)C2CC2)nn1)NCc1ccccc1Cl", + "CCOC(=O)C1=C(C)NC(=O)NC1c1c(C)nn(-c2ccc(C)cc2)c1Cl", + "NC1=C(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)CN1CCS(=O)(=O)N1CCSCC1", + "Cn1c(=O)c2c(ncn2CCOC(=O)C(C)(C)Oc2ccc(Cl)cc2)n(C)c1=O", + "CN1C[C@@H]2CN(c3ncnc4c3cnn4Cc3cccc(Cl)c3)C[C@@H]2C1", + "O=C(CCc1nnc(-c2ccc(Cl)cc2)o1)N1CCC(Cn2ccnn2)CC1", + "COc1ccc(Cl)cc1S(=O)(=O)N1CC2CN(c3ncnc4c3ncn4C)CC2C1", + "COc1ccc(S(=O)(=O)N2CCN(c3cc(-n4cccn4)nc(C)n3)CC2)cc1Cl", + "CC1CCN(C(=O)CSc2ncnc3c2nnn3Cc2ccc(Cl)cc2)CC1", + "Cc1cnn(C2CC3CCC(C2)N3C(=O)Cc2ccc(F)cc2F)c1", + "O=C(CC1CC(F)(F)C1)N1CCC(n2cnc3ccccc3c2=O)CC1", + "Cc1cc(OC2CCCN(C(=O)c3ccccc3SC(F)F)C2)nc(C)n1", + "FC(F)c1nc2ccccc2n1-c1nc(N2CCOCC2)nc(N2CCOCC2)n1", + "O=C(NCC1CCN(CC(F)(F)F)CC1)c1cccc2ccccc12", + "CN(C1CN(c2ccc(C3CC3)nn2)C1)S(=O)(=O)Cc1cccc(C(F)(F)F)c1", + "O=C(Nc1ccn(CC(=O)N2CCOCC2)n1)c1ccccc1CCC(F)(F)F", + "NC(=O)C1CCN(C(=O)CCCSc2nc(-c3ccco3)cc(C(F)(F)F)n2)CC1", + "O=C1NCCCn2cc(S(=O)(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)cc21", + "CCNc1nc(Nc2cc(F)c(C(=O)N3CCOCC3)cc2OC)ncc1C(F)(F)F", + "NC(=O)c1c(F)cccc1N1CCC(Cc2ccccc2)CC1", + "Cc1cc(=O)[nH]cc1C(=O)N1CCCC(c2ccc(F)cc2)CC1", + "CC(NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCCF", + "CC(Cc1ccccc1F)NC(=O)N[C@H]1Cc2ccccc2[C@@H]1O", + "COc1ccc(C2CCN(C(=O)NCc3ccc(F)cc3)C2)cc1", + "COc1ccccc1N1CCN(C(=O)Cc2cccc(F)c2)CC1", + "COc1ccccc1CC(=O)N1CCN(c2ccc(F)cc2)CC1", + "Cc1ccc(CNC(=O)c2coc3c2C(=O)NCC(C)(C)C3)cc1F", + "Fc1ccc(OCC2CCN(Cc3ccc4c(c3)OCCO4)C2)nc1", + "O=C(NCc1ccccc1)C1CCN(S(=O)(=O)c2ccccc2F)CC1", + "Cc1ccc(S(=O)(=O)NCC2CC(=O)N(c3ccc(F)cc3)C2)cc1C", + "Cc1cc(S(=O)(=O)N2CC(Oc3cc(C)n(C4CC4)c(=O)c3)C2)ccc1F", + "Cc1cc(F)ccc1S(=O)(=O)Nc1ccc2c(c1)N(C)C(=O)C(C)(C)CO2", + "CCOc1ccc(S(=O)(=O)Nc2cc(F)cc(N3CCOCC3)c2)cc1C(=O)O", + "CC1CCC(Nc2c(-c3cccc(F)c3)nc3ncccn23)CC1", + "CC1CC(=O)c2cnc(N3CCN(c4ccc(F)cc4)CC3)nc2C1", + "CC(C)Cn1c(CCNC(=O)c2ccccc2F)nc2cccnc21", + "Cn1nc(-c2ccc(F)cc2)cc1C(=O)NCC#CCN1CCCC1", + "O=C(Nc1ccc(Oc2ccc(F)cc2)nc1)N1CCN2CCOCC2C1", + "O=C(NC1CCOCC1)N1CC(n2nc(-c3cccc(F)c3)ccc2=O)C1", + "O=C(COc1ccc(F)cc1)NCC(=O)N1CCN(c2ccccn2)CC1", + "O=C1N=C(N2CCCCN2)S/C1=C\\c1ccc(F)cc1OC(=O)N1CCCC1", + "Cc1[nH]c(-c2nnc(C3CCC3)o2)c(C)c1S(=O)(=O)NCc1ccccc1F", + "O=S(=O)(Cc1ccccc1)N1CCN(Cc2nnnn2-c2cccc(F)c2)CC1", + "CC(C)c1cc(C(=O)N(C)Cc2cccc3ccccc23)n[nH]1", + "CN1CCC(=C2c3ccccc3CCn3c(C=O)cnc32)CC1", + "CCn1nc(CNC(=O)c2cc(C)cc(C)c2)c2ccccc21", + "CC(NC(=O)N1CCC2Cc3ncccc3C21)c1ccccc1", + "CC(C)C(=O)NC(Cc1ccccc1)c1nc2ccccc2[nH]1", + "O=C(NC1CN(c2ccccn2)C1)C1CCCc2ccccc21", + "N#Cc1ccc(CN2CCCC(COc3ccncc3)C2)cc1", + "CC(=O)NCCc1nc2ccccc2n1CCc1ccccc1", + "Cc1ccc2nc(NC(C)(C)CO)nc(-c3ccccc3)c2c1", + "CCCn1c(CNC(=O)c2cccc(C)c2)nc2ccccc21", + "CCCC(=O)Nc1cc(-c2nc3ccc(C)cc3[nH]2)ccc1C", + "CC(C)c1cc(C(=O)NCCn2cccc2)c2ccccc2n1", + "Cc1cccc(NC(=O)C2CCCN2C(=O)Cc2ccccc2)n1", + "CC1(C)CN(C(=O)Nc2cccc(C(N)=O)c2)C1c1ccccc1", + "Cc1ccc(C(=O)N2CCCC(C(=O)Nc3ccncc3)C2)cc1", + "CNCCc1ccccc1C(=O)Nc1ccc2c(c1)CCC(=O)N2", + "Cc1ccc(NC2CCCN(c3ccccc3)C2=O)cc1C(N)=O", + "CCC(=O)N=c1n(C)c2ccccc2n1CCOc1ccccc1", + "CN(C)c1ccc(/C=N/N2C(=O)C3C4C=CC(CC4)C3C2=O)cc1", + "C=CC(C)(C)c1[nH]c2ccccc2c1/C=C1\\NC(=O)[C@H](C)NC1=O", + "Cc1cc(OCC2CCCN(c3nc4ccccc4o3)C2)ccn1", + "Cc1nn(C)cc1CN(C)C(=O)COc1ccc2ccccc2c1", + "c1ccc(OCCN2CCN(c3nc4ccccc4o3)CC2)cc1", + "O=C(Nc1cccc(C(=O)NC2CCCCC2)c1)c1cccnc1", + "Cc1ccnc(NC(=O)c2cccc(NC(=O)C3CCCC3)c2)c1", + "CCC(C(=O)NCc1cc(-c2ccco2)n(C)n1)c1ccccc1", + "COc1ccccc1C(=O)NCc1ccc2c(c1)ncn2C(C)C", + "CC(C)C(NC(=O)c1ccccc1)C(=O)N/N=C/c1ccccc1", + "CCOc1ccccc1NC(=O)Nc1cn(CC)c2ccccc12", + "COc1cc2c(cc1OC)CN(Cc1cn3ccccc3n1)CC2", + "O=C(Nc1ccccc1C(=O)N1CCCCCC1)c1ccncc1", + "O=C(Nc1ccccc1C(=O)NC1CCCCC1)c1ccncc1", + "Cc1cc(C)cc(NC(=O)NC2CCN(c3ccccc3)C2=O)c1", + "CC1CCN(C(=O)c2ccccc2NC(=O)c2cccnc2)CC1", + "C/C(=N\\NC(=O)CCC(=O)Nc1ccccc1)c1ccc(C)cc1", + "Cc1ccn2cc(C(=O)NCc3ccc(OC(C)C)cc3)nc2c1", + "CCNC(=O)C1Cc2ccccc2N1C(=O)NCc1ccccc1", + "Cc1cc(=O)n(CC(=O)N2CC3(CC(c4ccccc4)C3)C2)cn1", + "CN1CCN(C2CC(=O)N(c3cccc4ccccc34)C2=O)CC1", + "COCCn1ccc2c(NC(=O)NCc3ccccc3)cccc21", + "COc1cc(N2CCN(C3Cc4ccccc4C3)CC2=O)ccn1", + "COc1ccc(-c2nc(SCC(Cc3ccccc3)OC)n[nH]2)cc1", + "CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(-n3ccnc3)cc2)cc1", + "COc1cccc(CN2CCC(c3nnc(-c4ccsc4)o3)CC2)c1", + "Cn1cc(C2CCCN(S(=O)(=O)c3cccc4ccccc34)C2)cn1", + "O=C(CN1CCCC1)N1N=C(c2cccs2)CC1c1ccc(O)cc1", + "COc1ccc(C2CCN(C(=O)Nc3ccc(C(N)=O)cc3)C2)cc1", + "CCc1cc(C(=O)N2CCN(C(=O)c3ccccc3)CC2)cc(=O)[nH]1", + "O=C(O)c1cccc(NCc2cccc(NC(=O)C3CCCC3)c2)n1", + "O=C(CCCc1c[nH]c2ccccc12)NCC(=O)NCc1ccco1", + "COc1ccc2c(c1)CCN2C(=O)c1ccnc(NC(=O)C(C)C)c1", + "O=C(NC(Cc1cccnc1)C(=O)NC1CCOC1)c1ccccc1", + "NC(=O)COc1ccc(NC(=O)N2CCCC2c2ccccc2)cc1", + "CN1C(=O)CCc2cc(NC(=O)NCC(O)c3ccccc3)ccc21", + "O=C(NCCNC(=O)c1ccccc1)NC1c2ccccc2CC1O", + "Cc1nccc(OC2CCN(C(=O)CCC(=O)c3ccccc3)C2)n1", + "Cc1oncc1C(=O)Nc1ccc2c(c1)N(C(=O)C1CCCC1)CC2", + "Cc1ccc(OC2CCN(C(=O)C3Cc4ccccc4CO3)C2)nn1", + "CCCCOc1cccc(OCC(=O)Nc2nc3ccccc3[nH]2)c1", + "CCOC(=O)C1CCN(c2c(C#N)cnc3cc(OC)ccc23)CC1", + "CCOc1ccccc1C(=O)NCCc1nc(-c2ccco2)cn1C", + "Cc1cc(-c2ccc(OCCC(C)C)cc2)nc2cc(C(=O)O)nn12", + "CC(C)Oc1ccc(C(=O)NCc2cc(-c3ccco3)n(C)n2)cc1", + "CC(=O)Nc1cccc(NC(=O)c2ccnc(OC3CCCC3)c2)c1", + "CC(=O)N1CCC(Cn2cnc3scc(-c4ccc(C)o4)c3c2=O)CC1", + "COc1cc(C2CC(c3ccccc3)=NN2C(N)=S)cc(OC)c1OC", + "CN(C)S(=O)(=O)c1ccc2c(c1)/C(=C/c1cc3c([nH]1)CCCC3)C(=O)N2", + "CN(C1CCN(c2nc3ccccc3o2)C1)S(=O)(=O)Cc1ccccc1", + "O=S(=O)(Nc1cnn(CC2CCOCC2)c1)c1cccc2ccccc12", + "Cc1cc(C)c(S(=O)(=O)NCCn2nc(-c3cccs3)ccc2=O)cc1C", + "CN(C)C(=O)N1CCN(S(=O)(=O)c2ccc3oc4ccccc4c3c2)CC1", + "COc1ccc(S(=O)(=O)NCCc2c[nH]c3ccccc23)cc1NC(C)=O", + "COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc2nonc12", + "COc1cnc(OC2CCN(C(=O)c3cccc4c3OCCO4)CC2)nc1", + "O=C(Nc1cccc([N+](=O)[O-])c1)c1cccc(S(=O)(=O)N2CCCCCC2)c1", + "CCCc1cnc2c(c1SCc1ccc(C(=O)OC)o1)c(=O)n(C)c(=O)n2C", + "Cc1ccc(S(=O)(=O)Cc2noc(CCNS(=O)(=O)c3ccc(C)cc3)n2)cc1", + "Cc1ccc(C)c(CSc2nc(=O)c(C#N)c(C3CCCC3)[nH]2)c1", + "CC1CCN(C(=O)Cc2csc3nc(-c4ccccc4)cn23)CC1", + "CCc1ccc(NC(=O)c2sc(-c3cccn3CC)nc2C)cc1", + "Cc1cccc2[nH]c(SCC(=O)N(c3ccccc3)C(C)C)nc12", + "CCC(C(=O)NCCc1ncc(-c2cccs2)[nH]1)c1ccccc1", + "Cc1cc(C)c(NC(=O)CSCc2nc3ccccc3[nH]2)c(C)c1", + "Cc1ccc2c(N)c(C(=O)Nc3ccc(C(C)(C)C)cc3)sc2n1", + "Cc1nn(CCNC(=O)Cc2cccs2)c(C)c1-c1ccccc1", + "Cc1cc(C)c(C#N)c(SCCC(=O)NCCc2ccccc2)n1", + "CCC(C(=O)NCC(c1ccsc1)n1cccn1)c1ccccc1", + "Cn1cc(-c2cccs2)nc1CCNC(=O)CCc1ccccc1", + "Cc1ccc(C2CC2C(=O)NNC(=S)NCc2ccccc2)cc1", + "CC(CN(C)C)CN1c2ccccc2Sc2ccc(C#N)cc21", + "CCN(Cc1ccccc1)c1ncnc2sc3c(c12)CCCC3", + "Cc1nnc(N2CCN(C(=O)c3cccc4ccccc34)CC2)n1C", + "CC(c1ccccc1)n1ccc(NC(=O)c2n[nH]c3c2CCCC3)n1", + "O=C(NC(CN1CCCC1)c1ccccc1)c1cnn2ccncc12", + "CC(C)(C)C(NC(=O)c1ccnc(-n2cncn2)c1)c1ccccc1", + "c1cnc(-n2cccn2)c(-c2noc(C3CC3C3CCCCC3)n2)c1", + "Cc1cc(C(=O)N2C[C@H](c3cn(C)cn3)[C@@H](N)C2)nc2ccccc12", + "O=C(Cc1[nH]nc2ccccc12)Nc1cc(C2CC3CCC2C3)[nH]n1", + "Cc1ccc(C(=O)N2CCC(Nc3ncnn4cccc34)CC2)cc1", + "OC(c1ncc[nH]1)C1CCN(c2cnc(-c3ccccc3)cn2)CC1", + "Cc1cc(C)c2nc(Nc3nc(=O)c4c([nH]3)CCCC4)nc(C)c2c1", + "c1ccc2c(-c3nnc(C4CC4)o3)nnc(NC3CCCCC3)c2c1", + "Cc1cnccc1OCC1CCN(c2ncnc3cnccc23)CC1", + "CCC(C(=O)NCCn1ccnc1-c1ncccn1)c1ccccc1", + "CC(C(=O)N1CCC(c2ccc3cccnc3n2)CC1)n1cccn1", + "c1cnc(OCC2CCCN(Cc3ccc4nccnc4c3)C2)cn1", + "CN(C)c1cccc(C(=O)NCc2cc(-c3cccnc3)nn2C)c1", + "Cc1cc(OCC2CCN(c3ncnc4ncccc34)CC2)ccn1", + "Cc1cnc(OCC2CCCN(c3cnc4ccccc4n3)C2)nc1", + "Cc1ccc(N2CC(N(C)C(=O)Cc3c[nH]c4ccccc34)C2)nn1", + "Cc1ccc(Nc2n[nH]nc2C(=O)N(C)Cc2ccccc2)cc1C", + "Cc1cccc(-c2noc(-c3ccc(N4CCN(C)CC4)nc3)n2)c1", + "CC1CCN(c2nnc(-c3nc(C4CC4)no3)c3ccccc23)CC1", + "CCC(C(=O)NCCn1ccc(-c2cnccn2)n1)c1ccccc1", + "c1ccc2oc(N3CCN(c4ncnc5c4CCCC5)CC3)nc2c1", + "Cc1nnc(N2CCC(COc3cnccn3)CC2)c2ccccc12", + "CCc1ccc2nc(Nc3nc(=O)c4c([nH]3)CCCC4)nc(C)c2c1", + "O=C(N[C@@H]1CC(Cn2cccn2)C[C@H]1O)c1cccc(-c2ccn[nH]2)c1", + "COc1cccc(CCNC(=O)NCc2ccc(-n3ccnc3)nc2)c1", + "O=C(C1CC1)N1CCCC(c2nc(Cc3ccc4[nH]ncc4c3)no2)C1", + "CCn1c(=O)n(CC(=O)Nc2cnc(CC3CC3)nc2)c2ccccc21", + "Cc1ccc(-c2[nH]nc(NC(=O)c3ccc(NCC4CC4)nc3)c2C)o1", + "CC(O)(CCc1ccccc1)C(=O)NCc1nc(-c2ccccn2)n[nH]1", + "O=C(c1cccc(NCc2cnc3ccnn3c2)c1)N1CCCC(O)C1", + "Cc1cc(C(=O)NCC(C)C)ccc1NC(=O)c1ccc2[nH]ncc2n1", + "COCCn1nnc2c1CCN(C(=O)c1cnc3ccccc3c1C)C2", + "CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1", + "COc1ccc(CCNC(=O)[C@H](Cc2ccccc2)n2cnnn2)cc1", + "Cc1cccc(N2C(=O)CC(N3CCN(c4ncccn4)CC3)C2=O)c1", + "CN(C)c1cncc(OC2CCN(C(=O)c3ccc4[nH]ccc4c3)C2)n1", + "Cc1ccc(CNC(=O)C2CCN(c3cnc4nccnc4c3)CC2)o1", + "Cc1ccc(OC2CCCN(C(=O)c3c(C)nc4ccccn34)C2)nn1", + "CCCCCOc1nc(N)nc2nc(SCC(=O)c3ccccc3)cnc12", + "Cc1cc(OC2CCN(C(=O)c3sc(-n4cccc4)nc3C)C2)nc(C)n1", + "Cc1ccc(-n2ncc3c(C)nnc(SCC(=O)N4CCOCC4)c32)cc1", + "COc1ccc(-c2cc3ncnc(NNC(=S)NCC4CCCO4)c3s2)cc1", + "Cc1ccc(-n2[nH]c(C(=O)N3CCC(c4nc(C)no4)CC3)cc2=O)cc1", + "CC1CCCCCN1C(=O)c1cc(-c2ccco2)n2cnc(C(N)=O)c2n1", + "Nc1nc(C2CC2)ncc1C(=O)Nc1cccc(C(=O)N2CCOCC2)c1", + "Cc1noc(C)c1CC(=O)N1CCC(c2nc(-c3ccccn3)no2)CC1", + "O=C(CN1C(=O)NC2(CCCCC2)C1=O)Nc1cccc(-c2cn[nH]c2)c1", + "COc1ccc2c(c1)-c1nn(CCCN(C)C)c3ccc([N+](=O)[O-])c(c13)N2", + "CCOC(=O)c1c(C)oc2ncnc(N3CCN(c4ccccn4)CC3)c12", + "Cn1c(=O)c2nc(SCC(=O)N3CCCc4ccccc43)n(C)c2n(C)c1=O", + "Cc1nn(C)c(C)c1S(=O)(=O)N1CC(n2nc(-c3ccccc3)ccc2=O)C1", + "OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCc5ccccc54)ncnc32)[C@H](O)[C@@H]1O", + "COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC", + "CCC(CS(=O)(=O)c1ccccc1)NC(=O)c1cnn(-c2ccc(=O)[nH]n2)c1C", + "N#Cc1c(N2CCOCC2)n[nH]c1NC(=O)c1ccc(S(=O)(=O)CC2CC2)cc1", + "O=C(Cn1nnnc1-c1ccsc1)N1CCC(Cc2ccccc2)CC1", + "Cn1cc(-c2ncc(C(=O)N3C[C@@H](CN)[C@H](c4ccccc4)C3)s2)cn1", + "Cn1cc(-c2nc(C(=O)N3C[C@@H](CN)[C@H](c4ccccc4)C3)cs2)cn1", + "c1cnc(OCC2CCN(c3ncnc4sc5c(c34)CCC5)CC2)cn1", + "CCn1c(NCCSc2nc3ccccc3n2C)nc2ccccc21", + "CCc1cnc(N2CCN(c3ccc(-c4ccncc4)nn3)CC2)nc1", + "Cc1nnc2cc(N3CCN(C(=O)Nc4ccc5c(c4)OCCO5)CC3)cnn12", + "CC1=C(C(=O)Nc2cccc(-c3n[nH]c(C4CC4)n3)c2)C(C)n2nnnc2N1C", + "CCC(=O)NC1Cc2ccccc2C(c2ccccc2)C1", + "CN(C)CC/C=C1\\c2ccccc2COc2ccccc21", + "CC1CC(C(=O)N=S(=O)(c2ccccc2)c2ccccc2)CCO1", + "CC1(C)CN(C(=O)c2ccc(S(C)(=O)=O)cc2)C1c1ccccc1", + "Cc1cccc(CC(=O)N2CCC(S(=O)(=O)c3ccccc3)C2)c1", + "CCOc1cc(CNCc2ccco2)ccc1OCc1cccs1", + "CCOC(=O)c1c(NC(=O)c2cccc(C)c2)sc2c1CCCC2", + "COc1cc2c(cc1O)C[C@H]1c3c(cc(O)c(OC)c3-2)CCN1C", + "COC1=C[C@@]23CCN(C)[C@@H](Cc4ccc(OC)c(O)c42)C3=CC1=O", + "CCOc1cccc(C2CC(=O)Nc3cc(OC)c(OC)cc32)c1", + "COc1cc2c3c(c1OC)-c1c(ccc(O)c1OC)C[C@@H]3NCC2", + "COc1cc2c(cc1O)CC1NCCc3cc(OC)c(OC)c-2c31", + "COC(=O)c1ccccc1NC(=O)c1ccc(OCC(C)C)cc1", + "COc1ccccc1OCC(=O)N1CCOC(c2ccccc2)C1", + "CCOC(=O)c1c(C)n(CCO)c2c1cc(OC)c1ccccc12", + "COc1cccc(C(=O)NCC2Cc3ccccc3CO2)c1OC", + "COc1ccc(C(C)NC(=O)Cc2ccc3c(c2)OCCO3)cc1", + "CCCCOc1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1", + "Cc1coc(C)c1C(=O)CC1(O)C(=O)N(C(C)C)c2ccccc21", + "O=C(COc1ccccc1)Nc1cccc(OCC2CCCO2)c1", + "O=C(c1ccc(OCCOc2ccccc2)cc1)N1CCOCC1", + "Cc1cc(C)cc(OC(C)C(=O)Nc2ccc3c(c2)OCCO3)c1", + "COc1cc2c(cc1O)C1Cc3ccc(OC)c(O)c3CN1CC2", + "COC(=O)c1cc(C)sc1NC(=O)c1ccc(OC2CCCC2)cc1", + "O=C(O)c1ccc(OCC(O)CN2CCOc3ccccc3C2)cc1", + "COc1ccc(C(CO)N(C)C(=O)c2cc(C(=O)O)ccc2C)cc1", + "COc1cccc(CC(=O)N2CCC(Oc3cc(C)oc(=O)c3)C2)c1", + "CCOc1ccccc1C(=O)N1CCC(Oc2cc(C)oc(=O)c2)C1", + "COc1cc(/C=C/C(=O)NCCc2ccc(O)cc2)cc(OC)c1O", + "COc1cc(C(=O)NC(Cc2ccccc2)C(=O)O)cc(OC)c1OC", + "CC(C)(C)c1ccc(CN2C(=O)CSc3ccccc32)cc1", + "CC1SC(c2ccccc2)N(c2ccc(C(C)C)cc2)C1=O", + "O=C(NC1CCCc2ccccc21)c1csc2c1CCCC2", + "CN1CCC(=C2c3ccccc3CCc3sccc32)CC1", + "CCSc1ncc(Cl)c(C(=O)NC(CC(C)C)C(=O)Nc2ccc(Br)cc2)n1", + "CCn1nc(C(=O)N2CCC(C)(c3ccc(Br)cc3)CC2)ccc1=O", + "Brc1cnc(OCC2CCCN(Cc3ccc4c(c3)OCCO4)C2)nc1", + "CCCCn1c(C)c(C(=O)OCC)c2cc(OCc3nnco3)c(Br)cc21", + "C/C(=N\\NC(=O)c1c(Br)c(C)nn1C)c1cccc(NC(=O)C2CCC2)c1", + "COc1ccc(Br)c(C(=O)NCC(OCCO)c2ccc(C)cc2)c1", + "O=C(C1CC(=O)N(c2cc(Cl)cc(Cl)c2)C1)N1CC(C2CCOCC2)C1", + "CCOc1c(Cl)cc(C(=O)NCC(c2ccco2)N2CCOCC2)cc1Cl", + "CC(C)CC(CN(C)C(=O)c1ccncc1Cl)NC(=O)c1ccncc1Cl", + "CN1C[C@@H]2C(CN(Cc3ccc(F)c(Cl)c3)C(=O)c3cn(C)cn3)[C@@H]2C1", + "CCSc1ncc(Cl)c(C(=O)NC(CC(C)C)C(=O)Nc2ccc(F)cc2)n1", + "CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2ccc(F)cc2)n1", + "CC(=O)NC1CCC(NC(=O)c2cc(-c3ccc(Cl)cc3)c[nH]2)CC1", + "O=C(CC1CCCC1)NCCn1nc(-c2ccc(Cl)cc2)ccc1=O", + "NC(=O)C1CCCN1C1CCN(C(=O)c2cc3c(Cl)cccc3s2)CC1", + "COc1ccc(Cl)cc1C(=O)N1CCN(Cc2nc(C3CC3)cs2)CC1", + "CCN(CC(=O)N(C)C)C(=O)c1ccc(=O)n(Cc2ccccc2Cl)c1", + "CCOC(=O)CCNC(=O)N1CCn2cccc2C1c1ccc(Cl)cc1", + "Cc1cc2c(cc1NC(=O)C(C)(C)Oc1ccc(Cl)cc1)N(C)S(=O)(=O)N2C", + "N#CNC(=NCCCCCCOc1ccc(Cl)cc1)Nc1ccncc1", + "O=c1n(CCCN2CCN(c3cccc(Cl)c3)CC2)nc2ccccn12", + "Cc1cc(C)nc(Nc2ccc(Cl)c(C(=O)N(C)C3CCN(C)C3=O)c2)n1", + "Cn1nnnc1SCCCNCc1ccccc1OCc1ccccc1Cl", + "C=CC(=O)N1C[C@H](COc2nc(Nc3cnn(C)c3)nc3[nH]cc(Cl)c23)[C@@H](OC)C1", + "Clc1ccc(COc2ccccc2CNCC2CCCO2)cc1", + "Clc1cc(CNCC2CCCO2)ccc1OCc1ccccc1", + "COC(C)(CNC(=O)C(C)Oc1ccccc1)c1cccc(Cl)c1", + "Cc1cc(OCc2ccc(C(=O)NC3CCCCC3)o2)ccc1Cl", + "CC(C)S(=O)(=O)NC[C@H](C)c1ccc(NC(=O)c2cc(F)cc(F)c2)cc1", + "CC(C)C(=O)N1CCN(C(=O)NCc2cc(-c3ccc(F)cc3F)on2)CC1", + "C[C@@H]1CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@H](C)N1", + "CCOC(=O)c1c(NC(=O)Cn2nc(C(F)(F)F)cc2C)sc2c1CCC(C)C2", + "COCCN(CC(=O)N(C)C)C(=O)c1nc(-c2cccc(C(F)(F)F)c2)oc1C", + "O=C(NC1CCN(CC(F)F)CC1)c1nnn(-c2ccc(F)cc2)c1C1CC1", + "Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccnc(C(C)(C)C(F)(F)F)c1", + "COc1ccc(NC(=O)N2CCC(Nc3cc(C(F)(F)F)ncn3)CC2)cc1OC", + "CN(CC1CCN(C(=O)c2cn(C)nc2C(F)F)CC1)c1cc(C(F)(F)F)ccn1", + "O=C(CCCN1CCN(c2ccccn2)CC1)c1ccc(F)cc1", + "Cc1ccc(-n2ccnc(NCCC3=CCCCC3)c2=O)cc1F", + "COc1cc(C)cnc1C(=O)N1CCN(c2cccc(F)c2)CC1C", + "O=C(NCC1CCN1C1CCOCC1)c1cc(F)c2ncccc2c1", + "Cn1nc(C(=O)N(Cc2ccccc2F)C2CCCCC2)ccc1=O", + "Cc1cc(OCC(=O)N2CCC(C)CC2)nc(-c2ccc(F)cc2)n1", + "Cc1ccc(O)c(NC(=O)CN2CCN(c3ccc(F)cc3)CC2)c1", + "CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1", + "COc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)NC1CCCCCC1", + "Cc1cc(F)ccc1S(=O)(=O)N1CCC(COc2ccc(C3CC3)nn2)C1", + "CC(=O)N1CCc2sc(S(=O)(=O)N3CCN(c4ccccc4F)CC3)cc2C1", + "CCOc1ccc(S(=O)(=O)NCC(c2ccsc2)n2nc(C)cc2C)cc1F", + "CC(C)Sc1ccc(CC(=O)Nc2cc3c(cc2F)N(C)S(=O)(=O)N3C)cc1", + "COc1c(N2CCNC(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12", + "CCOC(=O)N1CCC(Nc2c(C(=O)OC)c(=O)[nH]c3ccc(F)cc23)CC1", + "COc1ccc(CCNC(=O)CN2c3cc(F)ccc3N(C)S2(=O)=O)cc1OC", + "N#CC1C(=O)NC(N2CCN(c3ccccc3F)CC2)=NC12CCCC2", + "O=C1NCCCc2nn(CC(=O)N3CCN(c4ccccc4F)CC3)cc21", + "O=C(c1cccc(F)c1)N1CCN(c2cc(N3CCOCC3)ncn2)CC1", + "CC(=O)NCC(=O)NC1CCN(c2ccc(-c3cccc(F)c3)nn2)CC1", + "Cc1nc(C(=O)N(C)C)nc(N2CC[C@@H](Nc3ncc(C#N)cc3F)C2)c1C", + "COc1ccc(CCCC(=O)Nc2cccc(F)c2C)c(C)c1", + "Fc1ccccc1COc1cccc(CNCC2CCCO2)c1", + "O=C(NCCC(CCO)c1cccs1)C1(c2ccc(F)cc2)CC1", + "COC(CNC(=O)C1(c2cccs2)CCCC1)c1cccc(F)c1", + "CC(C)c1ccoc1C(=O)NC1(c2cccc(F)c2)CCOCC1", + "Cc1cc(C)cc(OCCNC(=O)C(C)Oc2ccccc2F)c1", + "CN1CCC(C(O)c2ccccc2Sc2ccccc2F)CC1", + "Cc1ccc(C(=CCN2CCCC2)c2ccccn2)cc1", + "Cc1ccc(/C(=C\\CN2CCCC2)c2ccccn2)cc1", + "Cc1ccccc1CN(C(=O)c1[nH]ccc1C1CC1)C1CC1", + "Cc1cc(C)c(NC(=O)[C@H]2C[C@@H]2c2ccccc2C)c(C)n1", + "O=C(Nc1ccccc1Cc1ccccc1)C1CCNCC1", + "C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccccc12", + "C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccccc12", + "CC[C@]12CCCN3CCc4c(n(c5ccccc45)C(=O)C1)[C@@H]32", + "NC1(CNC(=O)c2ccc(OCc3ccccc3)cc2)CCC1", + "Cc1cccc(CCNC(=O)N2CCc3ccc(O)cc3C2)c1", + "C[C@H]1CC[C@H](O)CN1C(=O)c1nc2ccccc2cc1C1CC1", + "COc1ccccc1N1CCN(C(=O)Cc2ccccc2)CC1", + "CC[C@]12CN3CC[C@H]1C[C@H]3[C@H](c1ccnc3ccc(O)cc13)O2", + "CCOc1ccc(C(CN)c2c[nH]c3ccccc23)cc1OC", + "O=C(Cc1ccccc1)NCCCNC(=O)Cc1ccccc1", + "CN(C(=O)c1ccc(NC(=O)C(C)(C)C)cc1)c1ccccc1", + "Cc1cc2ncn(CC(O)COCc3ccccc3)c2cc1C", + "CCOc1ccc(C(=O)Nc2ccccc2N2CCCC2)cc1", + "COc1ccc(CN2CC3CC(C2)c2cccc(=O)n2C3)cc1", + "CC(=O)Nc1ccc(Cc2ccc(C)c(NC(C)=O)c2)cc1C", + "O=C(NC1CC1)C1CN(Cc2cccc3ccccc23)CCO1", + "Cc1ccccc1C(=O)NCC(C)NC(=O)c1ccccc1C", + "CC(=O)NC(Cc1ccccc1)C(=O)NC(C)c1ccccc1", + "O=C(N[C@@H](c1ccccc1)[C@H](O)c1ccccc1)[C@@H]1CCCN1", + "O=C(CCc1ccccc1)Nc1ccccc1N1CCOCC1", + "CC(C)(C)c1ccc(C(=O)N2CC(Oc3ccncc3)C2)cc1", + "CCOc1ncccc1CN(C)C(=O)C1(c2ccccc2)CC1", + "COC(C(=O)N/N=C/c1ccc(C)c(C)c1C)c1ccccc1", + "Cc1cccc(C(=O)NCC(C)NC(=O)c2cccc(C)c2)c1", + "COc1cccc(CN2CCN(Cc3ccccc3)C(=O)C2)c1", + "O=C(CC1=CCCCC1)NC(Cc1c[nH]c2ccccc12)C(=O)O", + "COc1cccc(OCC(=O)N2CCN(C)c3ccccc3C2)c1", + "COc1cc(OC)cc(C(=O)N2CCC(Nc3ccccc3)C2)c1", + "CCC1=N[C@H]2C[C@@]3(C(=O)N(OC)c4ccccc43)[C@H]3C[C@@H]1[C@@H]2CO3", + "CC1Cc2cc(-c3cc(CC(=O)NC4CCCC4)no3)ccc2O1", + "CN1CCN(C(=O)c2cc(=O)c3ccccc3o2)C2(CCCC2)C1", + "CN(C(=O)c1ccco1)c1ccccc1C(=O)NC1CCCCC1", + "COc1ccc(CC(=O)N2CCC(Oc3ccc(C)cn3)C2)cc1", + "COc1ccccc1CCNC(=O)c1ccnc(OCC2CC2)c1", + "COc1ccc(C2(C(=O)N(C)Cc3cccnc3OC)CC2)cc1", + "CCOc1ccc(NC(=O)NCC2(O)Cc3ccccc3C2)cc1", + "CN(C(=O)c1ccc(OCC2CCOCC2)nc1)c1ccccc1", + "COc1cccc(OCC2CCCN(C(=O)c3ccccc3)C2)n1", + "CCOc1ncccc1CNC(=O)C1(c2ccc(OC)cc2)CC1", + "CCCCN(CC)C(=O)c1cc2c(=O)oc3ccccc3c2n1C", + "CC(NC(=O)c1ccc(OC2CCOCC2)nc1)c1ccccc1", + "COCCN1C(=O)CN(Cc2ccc(C)cc2)C(=O)C1c1cccs1", + "O=C1CCCN1c1ccc(S(=O)(=O)NCc2csc3c2CCCC3)cc1", + "O=C(Nc1ccc2c(c1)CCCN2S(=O)(=O)c1cccs1)C1CCCC1", + "O=C(C1CCCCN1S(=O)(=O)c1cccs1)N1CCc2ccccc2C1", + "Cc1oc(-c2ccccc2)nc1C(=O)N1CCOC2(CCCOC2)C1", + "COc1cc2c(cc1OC)CCN(C(C(=O)O)c1cccnc1)CC2", + "O=C(NC1(CCO)CCOCC1)c1noc2c1CCc1ccccc1-2", + "COc1ccc(C(=O)NCC(=O)Nc2cc(C)cc(C)c2)cc1OC", + "CCOc1cc(/C=N/Nc2ccccc2C(=O)O)ccc1OC(C)C", + "COc1cn(CC(=O)N2CCOC(c3ccccc3)C2)c(C)cc1=O", + "CC(O)(CCc1ccccc1)CNC(=O)Nc1ccc2c(c1)OCO2", + "COC[C@@H](NC(=O)OCc1ccccc1)C(=O)NCc1ccccc1", + "CCOC(=O)C1CCCN(C(=O)c2cc(-c3ccc(C)cc3)on2)C1", + "CC(C)C(C(=O)N1CCC(C)(C(=O)O)C1)N1C(=O)c2ccccc2C1=O", + "COC(=O)C1CCN(C(=O)Cc2cc(-c3ccc(OC)cc3)on2)CC1", + "COc1cc(C)c(C)cc1S(=O)(=O)Nc1ccc2c(c1)C(=O)N(C)CCO2", + "CCOc1ccccc1C(=O)Nc1cc(N2CCCS2(=O)=O)ccc1OC", + "COc1ccc(OC)c(S(=O)(=O)NCC2CC(=O)N(c3ccccc3)C2)c1", + "COc1ccc(S(=O)(=O)Nc2ccc(N3CCCC3=O)c(C)c2)cc1OC", + "COc1ccc(NS(=O)(=O)c2cc3c(s2)CCN(C(=O)C2CC2)C3)cc1OC", + "COc1cc(OC)cc(C(=O)N2C[C@H]3C[C@@H]2CC3NS(=O)(=O)c2cccs2)c1", + "CCc1ccc(-c2csc(NC(=O)C3CC4CCC3C4)n2)cc1", + "O=C(c1ccc(-c2csc(C3CC3)n2)cc1)N1CCCCCC1", + "Cc1ccc(Sc2ccccc2C(=O)N2CCN(C)CC2)cc1", + "S=C(NCC1(c2ccccc2)CCOCC1)Nc1ccccc1", + "CCn1c(C(=O)NC(C)CCc2ccccc2)cc2sccc21", + "O=C(NCC(c1ccsc1)N1CCc2ccccc2C1)C1CC1", + "CCn1c(SCCOc2ccc(C)c(C)c2)nc2ccccc21", + "CN1CCCC(CN2c3ccccc3Sc3ccccc32)C1", + "Cc1cccc2c1Sc1ccccc1CC2N1CCNCC1", + "Cn1cnnc1C1CCN(C(=O)c2ccc3c(c2)CCC=C3)CC1", + "CC(=O)Nc1ccc(Nc2cc(C3CCC3)nc(C3CC3)n2)cc1", + "Cc1ccc(OCC2CCN(Cc3ccc(C#N)cc3)CC2)nn1", + "COc1ccccc1N1CCN(c2nc(C)cc(C)c2C#N)CC1", + "CCC(C)C(NC(=O)Nc1ccccc1)c1nc2ccccc2[nH]1", + "CC(C)C(Cn1ccnn1)NC(=O)Cc1cccc2ccccc12", + "CCN(CC)c1ccc(/C=N/n2c(C)cc(C)c(C#N)c2=O)cc1", + "O=C(NCCN1CCc2ccccc2C1)c1cc(C2CC2)ncn1", + "COc1cccc(N2CCN(c3nc4ccccc4n3C)CC2)c1", + "O=c1cccc2n1CC1CC2CN(c2cc(C3CCC3)ncn2)C1", + "O=C1CN(c2ncnc3c2CCCC3)CCN1Cc1ccccc1", + "CC(C)(C)NC(=O)C1CCN(c2cc(C#N)c3ccccc3n2)C1", + "Cc1c(-c2cccc(NC(=O)CC(C)(C)C)c2)nc2ncccn12", + "Cc1ccccc1CC(=O)N1CC2CN(c3ncccn3)CC2C1", + "Cc1nc2c(-c3ccccc3)cnn2c(NCC2CCCO2)c1C", + "O=C1CN(c2cc(C3CCC3)ncn2)CCN1Cc1ccccc1", + "CCn1nccc1-c1cccc(-c2noc(C3CCCCC3)n2)c1", + "O=C(NCc1ccc(N2CCCC2=O)cc1)C1CCn2cncc2C1", + "O=C1CC2(CCN(C(=O)CCc3cnn(-c4ccccc4)c3)C2)CN1", + "O=C(NC(CO)Cc1c[nH]c2ccccc12)C1CCc2nccn2C1", + "COc1nn(C)cc1CNC(=O)NC(C)c1cccc2ccccc12", + "COc1ccnc(N2CCN(C(C)c3nc4ccccc4o3)CC2)c1", + "CC(=O)N1CCC(C(=O)N2CC(n3cccn3)Cc3ccccc32)C1", + "Cc1ccc2[nH]c(C(=O)NC3CCCc4c3cnn4CCO)cc2c1", + "O=C(Nc1cc(C2CCCC2)[nH]n1)C1CC(=O)N(c2ccccc2)C1", + "CCn1cc(C(=O)N2CCCC(c3nc(C)no3)C2)c2ccccc21", + "CCNC(=O)c1ccc(NC(=O)N2CCCC2c2cccnc2)cc1", + "CNC(=O)c1ccc(C(=O)N2CCN(C)CC2c2ccccc2)cn1", + "O=C1CCC[C@H](C(=O)Nc2ccc(-c3ncc4n3CCCC4)cc2)N1", + "CN1CCN(C(=O)c2ccc(CNC(N)=O)cc2)Cc2ccccc21", + "CCn1c(=O)c2ccnn2c2ccc(C(=O)N3CCC(C)CC3)cc21", + "CCOCCCNc1ccc(-c2nnc(-c3ccc(C)cc3)o2)cn1", + "CCOc1cccc(CNc2nc3ccncc3n(C(C)C)c2=O)c1", + "Cc1nc2ccc(NC(=O)CC3(n4cccc4)CCOCC3)cc2[nH]1", + "Cc1cc(C)cc(NC(=O)Cn2c(C)cc(-c3nnc(C)o3)c2C)c1", + "Cc1ccc(N2CC(C(=O)Nc3c4c(nn3C)CCC4)CC2=O)cc1", + "CCCC(=O)NCCn1c(=O)n(Cc2ccccc2)c2cccnc21", + "Cc1ccc(N2CC(NC(=O)NCc3ccccn3)CC2=O)cc1C", + "CCOc1ccc(CC(=O)NCCc2nc3cccnc3n2C)cc1", + "CN(C)Cc1noc2ccc(NC(=O)NCCc3ccccc3)cc12", + "CCn1cccc1-c1noc(CNC(=O)CCc2cccc(C)c2)n1", + "Cc1cnn(C)c1S(=O)(=O)N(C)C(C)c1cccc(-c2ccncc2)c1", + "Cc1ccccc1N1CCN(CC2=NS(=O)(=O)c3ccccc3N2)CC1", + "COc1ccc2[nH]cc(CC(=O)NC3CCN(c4nccs4)CC3)c2c1", + "CC(C)Oc1ccc(OCCSc2nnc(-c3ccccc3)n2N)cc1", + "COc1ccc(-n2c(N(C)C)nc3cc(C(=O)NCC4CC4)sc32)cc1", + "Cc1cccc(N2CCN(C(=O)c3csc(C(=O)NC4CC4)n3)CC2)c1", + "CCn1c(C2CCN(S(=O)(=O)c3cccc(C)c3)C2)nc2cccnc21", + "CCc1nnc([C@H]2C[C@@H](O)CN2C(=O)Cn2cc(C)c3ccccc32)o1", + "CCNC(=O)N1CCN(C(=O)c2cnccc2Oc2ccccc2)CC1", + "Cc1oncc1C(=O)Nc1ccc(NC(=O)C2CC23CCNCC3)cc1", + "COc1cccc(CC2CCN(C(=O)c3nccnc3C(N)=O)CC2)c1", + "CC1CCCc2cc(-c3noc(C4CC(=O)N(C5CC5)C4)n3)c(=O)[nH]c21", + "C[C@H]1Cc2ccccc2N1C(=O)Cc1nc(=O)cc(N2CCOCC2)[nH]1", + "Cc1nc(C2CCC2)sc1CC(=O)N1CC2CC1C2c1ocnc1C(N)=O", + "CC1Oc2ccccc2N(CC(=O)NC2CCN(c3nccs3)CC2)C1=O", + "COC(=O)CCc1sc(Nc2c(C)n[nH]c2C)nc1-c1ccc(OC)cc1", + "Cc1nc2ccccn2c1C(=O)NNS(=O)(=O)c1ccc(C(C)(C)C)cc1", + "CCOc1cc(C2C3=C(CCCC3=O)Nc3nc(SCC)nn32)ccc1O", + "COc1ccc2sc(N3CCC(N4CC(=O)N(C5CC5)C4=O)CC3)nc2c1", + "Cc1ccc(C)c(Cn2nc3ccc(S(=O)(=O)N4CCSCC4)cn3c2=O)c1", + "O=C(CCn1ccnc1)Nc1cccc(C(=O)N2CCCCC2C(=O)O)c1", + "Cc1nc(C(=O)N2CC3(CCN(C(=O)c4ccn(C)c(=O)c4)C3)C2)c(C)o1", + "Cc1cc(C(=O)Nc2ccc(C(=O)N3CCC(C(=O)O)CC3)cc2)nn1C", + "Cc1noc(C2CCCN(C(=O)CCN3C(=O)COc4ccccc43)C2)n1", + "COc1ccc2c(=O)n(CC(=O)N3CCN(C(=O)C4CC4)CC3)cnc2c1", + "COc1ccc(NC(C)=O)cc1NC(=O)c1ccnc(NC(=O)C(C)C)c1", + "CCOc1ccccc1CNC(=O)Cn1c(CC)nc2onc(C)c2c1=O", + "O=C(c1ccnc(OC2CCOC2)c1)N1CCC(Oc2cnccn2)CC1", + "CC[C@@H](C)[C@H](NC(=O)CCc1nc(-c2ccc3cc[nH]c3c2)no1)C(=O)O", + "CC[C@@H](C)[C@H](NC(=O)CCc1nc(-c2cccc3[nH]ccc23)no1)C(=O)O", + "Cc1[nH]c2cc(=O)[nH]n2c(=O)c1CCC(=O)N[C@H](CO)Cc1ccccc1", + "Cc1nccc(OC2CCN(C(=O)CNC(=O)OCc3ccccc3)C2)n1", + "COC(=O)c1ccccc1C(=O)N1CCC(Oc2ccc(N(C)C)nn2)C1", + "O=C(NCc1ccncc1)Nc1ccc(S(=O)(=O)N2CC3CCC(C2)O3)cc1", + "CCN(c1ccccc1)S(=O)(=O)c1cc(-c2[nH]ncc2C(=O)N(C)C)oc1C", + "CCOc1cccc2sc(N(Cc3ccccn3)C(=O)CN(C)S(C)(=O)=O)nc12", + "CC(C)(Cc1nc(-c2ccc(O)cn2)no1)C(=O)NC1=C(C(=O)O)CCCC1", + "CCOc1ccc(NS(=O)(=O)c2cc(-c3[nH]ncc3C(=O)N(C)C)oc2C)cc1", + "COc1ccccc1CNS(=O)(=O)c1cc(-c2[nH]ncc2C(=O)N(C)C)oc1C", + "COc1ccc(-c2c(C)nn3c2NC(=O)CCC3=O)cc1S(=O)(=O)N1CCOCC1", + "CSc1nnc2c(n1)OC(C1CC=C(C)CC1C)Nc1ccccc1-2", + "Cc1cc(C(=O)N2CCC(c3nc(-c4ccccc4)n[nH]3)CC2)nn1C", + "CC(CNC(=O)c1cnc2c(c1)nnn2C)N1CCc2ccccc2C1", + "Cc1c(C(=O)N2CCC(C)(CN)C2)nnn1-c1ccc2ncccc2c1", + "CC(=O)N1CCC(CNc2ncnc3c2ncn3-c2ccccc2)CC1", + "Cn1ccc(Nc2ccc(C(=O)N3CCC(c4ncc[nH]4)CC3)cc2)n1", + "Cn1cc(-c2ncccc2C(=O)N2CCC(c3ccnn3C)CC2)cn1", + "CCC(C(=O)Nc1cnn(-c2ncc(N(C)C)cn2)c1)c1ccccc1", + "CN1CCN(c2cc(NC(=O)Cn3ccc4ccccc43)ncn2)CC1", + "Cc1ncc(CC(=O)N2CCC(Oc3ncc(-c4cnn(C)c4)cn3)CC2)s1", + "Cn1c(N2CC[C@@H](NC(=O)Cc3cn4ccccc4n3)C2)cc(=O)n(C)c1=O", + "Cn1c(N2CC[C@@H](NC(=O)Cn3cnc4ccccc43)C2)cc(=O)n(C)c1=O", + "CC(C)n1ncnc1-c1cn2c(n1)-c1ccc(O[C@@H](C)C(N)=O)cc1OCC2", + "COc1cc(-c2nnc3sc(-c4cc(CC(C)C)[nH]n4)nn23)cc(OC)c1OC", + "COc1ccc(NC(=O)Cn2nc3nc(N4CCSCC4)ccn3c2=O)cc1OC", + "O=C(c1ccnn1C1CCCC1)N1CCN(c2ncnc3ccsc23)CC1", + "CNc1ncc(CN2CCCC(c3nc(=O)cc(-c4cccs4)[nH]3)C2)cn1", + "Cc1ccsc1CCC(=O)N1CC2CN(c3ccc4nncn4n3)CC2C1", + "Cc1ccc(-c2nnn(CC(=O)NC3CCCN(c4cccnn4)C3)n2)cc1", + "Cc1nc(CN2CCN(c3ccc(C(=O)Nc4ccccc4)nn3)CC2)n[nH]1", + "CO/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cn3ccc(=N)n3CCO)CS[C@H]12)c1csc(N)n1", + "COc1cc(-c2c(C)cc(O)cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)oc(=O)c1", + "CC(=O)Cc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(CO)cc(=O)c12", + "CC(C)C1=Cc2ccc3c(c2C(=O)C1=O)CCCC3(C)C", + "Cc1ccc(S(=O)(=O)CCCCCC(=O)c2ccccc2)cc1", + "CC1=CC(=O)CC2C1(O)CCC(C)C21CC(c2ccoc2)OC1=O", + "COc1cc(OC)c2c(c1)OC(c1ccc(OC)c(OC)c1)C(O)C2", + "COc1cc(O)c(C(=O)CCc2ccc(OC)c(OC)c2)c(OC)c1", + "CCCCCCOC(=O)c1cc(=O)c(O)c2c(O)c(O)c(OC)cc2c1", + "COc1cc(OC)c(/C=C/S(=O)(=O)Cc2ccc(OC)c(O)c2)c(OC)c1", + "CC(=O)c1c(C)cc2cccc(O)c2c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O", + "CC1CCNC(=O)C1NC(=O)C1CCCCN1C(=O)c1ccc(Br)c(F)c1", + "COc1ccc(Br)c(C(=O)N2C3CCC2CC2(C3)CN(C)C(=O)CO2)c1", + "NC(=O)C1CCCN1C1CCN(C(=O)c2cc3c(Br)cccc3[nH]2)CC1", + "O=C1CC(C2CCCCN2C(=O)NC2CCc3c2ccc(Cl)c3Cl)CN1", + "O=C(C1CC1c1ccc(Cl)cc1Cl)N1CCCC(N2CCNCC2=O)C1", + "O=C(O)CC1CCC2(CC1)CCN(c1cc(OC(F)(F)F)ccc1Cl)CC2", + "CN1CCN(C(CNS(=O)(=O)c2ccc(Cl)cc2)c2ccc(F)cc2)CC1", + "CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc21", + "ClC1(CNc2ccccc2)CCN(Cc2ccccc2)CC1", + "Cc1cc(C(=O)CN2CCCCC2)c(C)n1-c1ccc(Cl)cc1", + "CCOc1ccccc1CN1CCN(c2ccc(Cl)cc2)CC1", + "COC(C)(CNC(=O)Nc1ccc(C)c(C)c1)c1cccc(Cl)c1", + "O=C(Cc1ccc(Cl)cc1)NCC1CCN(Cc2ccco2)CC1", + "COc1ccc(Cl)cc1S(=O)(=O)N1CCC(COc2ccncc2C)CC1", + "COc1ccccc1C1(CNC(=O)N2CCC(n3cc(Cl)cn3)C2)CC1", + "CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2ccccc2)n1", + "CCCc1nc(C(=O)N2CCOCC23CCOC3)nn1-c1ccccc1Cl", + "CN(CC(=O)NC1CC1)C(=O)C1CCN(c2noc3ccc(Cl)cc23)CC1", + "COCCCNC(=O)C(Cc1ccccc1)NC(=O)c1nc(SC)ncc1Cl", + "O=C(Cc1ccccc1Cl)NCCS(=O)(=O)N1CCN(c2ccccn2)CC1", + "Cc1cc(Cl)ccc1NC(=O)N1CCN(C2=CC3=NC(C)CN3C=N2)CC1", + "Cn1c(CN2CCC(C3(C)NC(=O)NC3=O)CC2)nnc1-c1ccc(Cl)cc1", + "CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(O)C(O)C2=CO1", + "CC1OC2(CC3CCC(C2)N3S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CN(C)C1=O", + "FC(F)(F)c1nc(NC2CCN(CC3CCCO3)CC2)c2ccccc2n1", + "CCCCOc1ccc(NC(=O)N2CCC(c3nnc(C(F)(F)F)o3)CC2)cc1", + "OC(CN1CCN(Cc2ccccc2)CC1)c1ccc(F)cc1", + "CN(C)C(CNC(=O)CCc1ccccc1)c1ccc(F)cc1", + "CCn1cc(-c2ccc(F)cc2)cc1C(=O)N1CCCCCC1", + "O=c1[nH]c(CSC2CCC(O)CC2)nc2cc(OCC3CC3)cc(F)c12", + "O=S(=O)(CCCOc1ccc(F)cc1)N1CCN(c2ccccc2)CC1", + "CC(C)(C)C(=O)NCCc1ccc(S(=O)(=O)N2CCc3cc(F)ccc32)s1", + "CCOc1cc(F)ccc1NC(=O)C(C)N1C(=O)C2CCCCC2C1=O", + "COc1ccc(F)cc1S(=O)(=O)N1CCC(COc2ncccc2C)CC1", + "Cc1cc(NC(=O)C2CCN(C3CC3)CC2)n(-c2ccccc2F)n1", + "O=C(NC1CCN(CC2CC2)CC1)c1ccn(-c2ccc(F)cc2)n1", + "Cc1ccc(C(=O)NCC2CCN(c3ncc(F)cn3)CC2)c(C)c1", + "Cc1ccc(N2CC(N(C)C(=O)CCc3ccc(F)c(C)c3)C2)nn1", + "Cc1n[nH]c(C)c1CC(=O)N1CCCN(C(=O)c2ccc(F)cc2)CC1", + "CCc1c(C(=O)N2CCCN(C(=O)c3ccc(F)cc3)CC2)cnn1C", + "O=C(C1CCN(c2ccc(F)cc2)C1=O)N1CCC(N2CCNC2=O)CC1", + "O=S(=O)(N1CCOCC1)N1CCC(COc2ccc(-c3cccc(F)c3)nn2)C1", + "CCOC(=O)C1=CN(CC(=O)N2CCN(c3ccc(F)cc3)CC2)S(=O)(=O)N=C1C", + "COc1ccc2c(N3CCCN(Cc4cnn(C)c4)CC3)ncnc2c1F", + "COc1ccc2c(NC3CCCN(c4cc(C)nn4C)C3)ncnc2c1F", + "CC1CN=C2C=C(N3CCN(C(=O)NCc4cccc(F)c4)CC3)N=CN21", + "O=C(NC(Cc1ccccn1)c1ccccc1)N1CCCCC1", + "CCc1cccnc1C(=O)N1CCN(c2cccc(C)c2)CC1", + "CC(C)Oc1ccc(Cc2ccc(NC3=NCCN3)cc2)cc1", + "CN(C)CCCOc1nn(Cc2ccccc2)c2ccccc12", + "O=C(C1CCC1)N1CCC(c2cnn(-c3ccccc3)c2)CC1", + "Cc1nc2ccc(NC(=O)CC3CC4CCC3C4)cc2nc1C", + "O=C(C1CCc2nc[nH]c2C1)N1CCC(Cc2ccccc2)C1", + "O=C(Nc1ccc(Nc2ccccc2)cc1)NC1CCCCC1", + "O=C(c1cc(C2CC2)[nH]n1)N1CCC(Cc2ccccc2)CC1", + "Cc1cccc(NC(=O)N2CCN(Cc3ccccc3)CC2)c1", + "CCCCn1c(NCc2ccc(OC)cc2)nc2ccccc21", + "CCC(C(=O)N(C)C1CN(c2ccccn2)C1)c1ccccc1", + "Cn1nccc1-c1ccc(CCNC(=O)C2CC=CCC2)cc1", + "c1cnc(OCC2CCCN(C3Cc4ccccc4C3)C2)nc1", + "Cc1ncnc(C(=O)N2CCC(Cc3ccccc3)CC2)c1C", + "O=c1c(N2CCC(Cc3ccccc3)CC2)nccn1C1CC1", + "COc1ccc(/C(C)=N/N2CCN(c3ccccc3)CC2)cc1", + "CC1CN(C(=O)C2CCCc3sc(Nc4ccccc4)nc32)CCO1", + "O=C(NCc1csc(-c2ccccc2)n1)NC1CCCC2OCCC12", + "O=S1(=Nc2ccccc2)CCC2(CC1)CN(c1ccccn1)CCO2", + "COCCn1c(C)cc(C(=O)CSc2nc(C)cc(C)c2C#N)c1C", + "Cc1noc(C)c1CC(=O)NCC(c1csc2ccccc12)N(C)C", + "CCc1nc2ccccc2c(C(=O)NCC(=O)N2CCOCC2)c1C", + "COc1ccc(NC(=O)NC(CC2CCOC2)c2ccccc2)cn1", + "CCOC1CCCN(C(=O)Cn2cnc(-c3ccccc3)cc2=O)C1", + "COc1ccc2c(c1)CCCN2C(=O)c1n[nH]c2c1C[C@H](C)O[C@@H]2C", + "CCCC(=O)N1CCCC(C(=O)Nc2cccc3c(=O)[nH]ccc23)C1", + "O=C(NCCNC(=O)N1CCCC1Cc1ccccc1)c1ccco1", + "Cc1cccc2c1CCN(C(=O)C1CCC3(CC1)NC(=O)NC3=O)C2", + "COc1ncnc(OC)c1C(=O)N1CCC(Cc2ccccc2)CC1", + "COCC(=O)N1CCN(C(=O)c2c[nH]cc2Cc2ccccc2)CC1", + "c1cc2c(cc1-c1noc(CC3CCN(C4CCC4)CC3)n1)OCO2", + "Cc1oc2nc3c(c(NC(=O)CN4CCCC4=O)c2c1C)CCCC3", + "CCCCN(Cc1ccc(C(=O)NO)cc1)C(=O)Nc1ccccc1", + "CC(C)N1CCC(N2CC3C(=O)N(c4ccccc4)C(=O)C3C2)C1=O", + "CC(C)Oc1ccc(C(=O)NC2CCc3nn(C)c(=O)cc3C2)cc1", + "Cc1c(OCC(=O)N2CCN(c3ccccc3)CC2)c(=O)ccn1C", + "COc1cn(CC(=O)N2CCN(c3ccccc3)CC2)c(C)cc1=O", + "Cc1cc(C)cc(OCCNC(=O)Cn2nc(C3CC3)ccc2=O)c1", + "CC(=O)c1cccc(NC(=O)Cn2c(C)nc(C(C)(C)C)cc2=O)c1", + "Cc1cnc(OC2CCN(C(=O)C(C)Oc3ccccc3)CC2)nc1", + "Cc1cc(OC2CCCN(C(=O)COc3ccccc3)C2)nc(C)n1", + "Cc1cccc(OCC(=O)NCCCNC(=O)c2ccc(C)nc2)c1", + "COc1ccccc1C(=O)N1CCCC(COc2ncc(C)cn2)C1", + "Cc1ccc(C(C)C)c(OCC(=O)NNC(=O)Nc2ccccc2)c1", + "CCOc1ccccc1NC(=O)N1CCC(Oc2ccc(C)cn2)C1", + "CNC(=O)c1cccc(NC(=O)CC2(n3cccc3)CCOCC2)c1", + "CCCCOc1ccc(/C=N/NC(=O)c2cccnc2)cc1OCC", + "CC(C)c1ccc(OCC(=O)N2CCC(Oc3ncccn3)C2)cc1", + "CCOc1ccccc1CN1CCN(c2ccnc(OC)c2)C(=O)C1", + "O=C(c1cc2occc2s1)N1CCN(C(=O)C2CC23CCNCC3)CC1", + "O=C(CCSCc1nc(=O)c2ccccc2[nH]1)N1C2CCC1CC(O)C2", + "O=C(Nc1cccnc1)Nc1cccc(CS(=O)(=O)C2CCCCC2)c1", + "Cc1cccc(C2CCCN2C(=O)NCc2ccc(S(C)(=O)=O)cc2)n1", + "CS(=O)(=O)c1ccc2ncnc(N3CC4(CCOCC4)C3C3CC3)c2c1", + "O=S(=O)(c1ccccc1)N1CC2CN(Cc3cc(C4CC4)on3)CC2C1", + "CCOc1cccc2sc(N(CCCN(C)C)C(=O)c3ccco3)nc12", + "CCOC(=O)C1CCCN(CC(=O)Nc2nc(-c3ccccc3)cs2)C1", + "COc1ccccc1-n1ccnc(SCC(=O)NC2CCCCC2)c1=O", + "CCOC(=O)N1CCC(NC(=O)c2c(OC)cnc3ccccc23)CC1", + "CCOC(=O)C1CCCN(C(=O)CCn2cnc3ccccc3c2=O)C1", + "COc1ccccc1-c1nn(C)cc1C(=O)NC1CCC(C(=O)O)CC1", + "O=C(CCC1CCOC1)N1CCOCC1c1noc(-c2ccccc2)n1", + "CC(=O)N1c2ccccc2C2(O)CC3C(=O)NC(CC(C)C)C(=O)N3C12", + "CCOc1ccc(-c2cc(=O)n(CC(=O)NCC3CCCO3)cn2)cc1", + "COc1ccc(CCC(=O)Nc2cc3c(cc2C)N(C)S(=O)(=O)N3C)cc1", + "Cc1ccc(S(=O)(=O)CCc2noc(C(=O)N3CCC4(CC3)OCCO4)n2)cc1", + "Nc1cccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c1", + "COc1ccc(N2C(=O)C(C)CS2(=O)=O)cc1S(=O)(=O)N(C)CCc1ccncc1", + "Cc1c(CCC(=O)N[C@H](CCCNC(N)=O)C(=O)O)c(=O)oc2cc(O)ccc12", + "Cc1cc(O)c2c(C)c(CC(=O)N[C@H](CCCNC(N)=O)C(=O)O)c(=O)oc2c1", + "O=C(C1CCCN(c2ccnc3ccccc23)C1)N1CCSCC1", + "CC(C)(C)C1CCc2c(sc3c2C(=O)NC(c2cccnc2)N3)C1", + "Cc1cccc(-c2nc3c(c(SCC(=O)N(C)C)n2)CCCC3)c1", + "Cc1ccc(-c2ccc(SCC(=O)N3CCCCC3)nn2)c(C)c1", + "Cc1ccc(C)c(NC(=O)CSc2nc(C)c3c(n2)CCCC3)c1", + "CCN(CC)CCNC(=O)N1c2ccccc2Sc2ccccc21", + "O=C(N1CCn2nc3c(c2C1)CCC3)C1(c2cccs2)CCCC1", + "C/C(=C(\\CCOP(=O)(O)O)SC(=O)c1ccccc1)N(C=O)Cc1cnc(C)nc1N", + "C/C(=C(/CCOP(=O)(O)O)SC(=O)c1ccccc1)N(C=O)Cc1cnc(C)nc1N", + "CC(C)c1cc(NCCN(C)C)n2c(nc3ccccc32)c1C#N", + "Cc1nn(C)cc1CN1CC(n2c(C3CC3)nc3ccccc32)C1", + "Cc1cccc(N2CCN(c3nc4cccnc4n3C)CC2)c1C", + "Cc1cnc(N(C)C2CCCN(Cc3cccc(C#N)c3)C2)nc1", + "Cc1cc2c(N3CCN(CCc4ccccc4)CC3)nccn2n1", + "Cc1nnc(N2CCC(C)CC2)c2nn(-c3ccccc3)c(C)c12", + "CCc1cnc(N2CC(n3c(C(C)C)nc4ccccc43)C2)nc1", + "O=C(NCCc1c[nH]c2ccccc12)N1CCCCC1c1ncc[nH]1", + "CCc1nc2ccccc2n1CC(=O)N1CCCCC1c1ncc[nH]1", + "O=C(Nc1ccc(-c2ccccc2)nn1)N1CCC(N2CCCC2)C1", + "Cc1ccc(Cn2cc(CN3CCN(c4ccccc4)CC3)nn2)o1", + "O=C(C1CC12CCNCC2)N1CCn2c(nnc2-c2ccccc2)C1", + "CN(CC1CCCCC1O)c1ccc2nnc(-c3ccccc3)n2n1", + "O[C@H]1CC(Cn2cccn2)C[C@@H]1NCc1ccnn1-c1ccccc1", + "Cc1ccc(C2(CNc3nc4[nH]ncc4c(=O)[nH]3)CCCC2)c(C)c1", + "N#Cc1ccc2ncnc(NC3CCC(N4CCOCC4)CC3)c2c1", + "CCCCn1nnc(NCc2ccc(OCc3ccccc3)cc2)n1", + "CN(C)c1cccc(C(=O)N2CC3CN(c4ncccn4)CC3C2)c1", + "Cc1nc(Nc2nc(=O)cc(CCC(C)C)[nH]2)nc2c(C)cccc12", + "CCCCNC(=O)Cc1c(C)nc2nc(-c3ccccc3)nn2c1C", + "CCn1cnnc1C1CCCCN1C(=O)Cc1c[nH]c2ccccc12", + "CC(C)c1noc(CN2CC(n3c(C4CC4)nc4ccccc43)C2)n1", + "Cc1cc(C(=O)N2CCN(Cc3cccnc3)CC2)nc(C2CC2)n1", + "Cc1cccc(OCC2CCCN(c3nc4cccnc4n3C)C2)n1", + "Cc1cc(CN2CC3CN(c4nc5ccccc5n4C)CC3C2)no1", + "Cc1nc(-c2cccnc2)nc2c1CCC(=O)N2CCN1CCCC1", + "Cc1ccnc(N2CC3CN(C(=O)Nc4ccccc4C)CC3C2)n1", + "Cc1cc2c(N3CCC(COc4ccncc4C)CC3)nccn2n1", + "CC(C)(C)c1ccc(OCC2CCN(c3cccnc3C#N)C2)nn1", + "Cc1cc(C)c(C)c(S(=O)(=O)N(C)C2CN(c3nccnc3C#N)C2)c1C", + "Cn1c(C2C(C3CC3)CCN2C(=O)c2cnc3c(c2)CCOC3)n[nH]c1=O", + "COc1cc2nc(CN3CCCC(n4ccnc4)C3)[nH]c(=O)c2cc1OC", + "COc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC", + "CCC(C)c1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1", + "Cc1cc(C)cc(Oc2nccn3c(=O)n(CC(=O)NC(C)(C)C)nc23)c1", + "O=C1CC(Cn2cc(C(=O)N3CCOCC3)nn2)CN1Cc1ccccc1", + "COc1nn(C)cc1C(=O)N(Cc1ccco1)Cc1nn(C)c2c1CCC2", + "Cc1ccc(OCC2CCN(C(=O)CC3CSc4ncc(C)c(=O)n43)C2)nn1", + "O=C1c2ccccc2S(=O)(=O)N1CCCCN1CCN(c2ncccn2)CC1", + "COCCn1nc(C(=O)N2CC(=O)Nc3cnccc32)c2c1[C@H](C)O[C@H](C)C2", + "COc1cc2ncn(CC(=O)NCCn3nc(C)cc3C)c(=O)c2cc1OC", + "CN(C)c1cncc(OC2CCN(C(=O)NCc3ccc4c(c3)OCO4)C2)n1", + "CCOc1ccc(N2CCn3c2nnc(C(=O)NCC2CCCO2)c3=O)cc1", + "Cc1cc(C(=O)NC2(c3nccs3)CCCC2)c2cnn(C(C)C)c2n1", + "Cc1cnn(CC2CN(c3nc(C)nc4sc5c(c34)CCCC5)C2)c1", + "Cc1cc(N2CCN(c3cnccc3C#N)CC2)nc(N2CCCC2)n1", + "CCNc1ccnc(N2CCN(c3nc4ccccc4nc3C)CC2)n1", + "Cc1nc(C2CC2)nc(N2CCN(c3ncnc4[nH]ccc34)CC2)c1C", + "CCc1cnc(N2CCC(c3nnc4ccc(C5CC5)nn34)CC2)nc1", + "Cc1nnnn1C(Cc1ccccc1)C(=O)NCc1cccc(N(C)C)n1", + "Cn1nccc1C1CCCN(C(=O)Nc2ccn(Cc3ccncc3)n2)C1", + "Cc1[nH]ncc1C1CCN(C(=O)Nc2cccc(-c3ncn(C)n3)c2)CC1", + "Cc1cc(N2CCN(C(=O)c3ccc(N(C)C)cc3)CC2)nc2nncn12", + "O=C(Nc1cn[nH]c1-c1nc2ccc(CN3CCOCC3)cc2[nH]1)NC1CC1", + "COc1ccc(CCC(=O)N2CCN(c3ncnc4c3nnn4C)CC2)cc1", + "NC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cccc(-n2nccn2)c1", + "CN(C)CC1CCOC1(c1ccccc1)c1ccccc1", + "CN1CCC(OC(c2ccccc2)c2ccccc2)CC1", + "CC(C)Cc1ccc(C(C)C(=O)OCc2ccccn2)cc1", + "CN(C)CCCC1c2ccccc2-c2ccccc2CS1(=O)=O", + "Cc1cc(C)c(NC(=O)C2(c3cccs3)CCOCC2)c(C)c1", + "COc1cccc(CCNC(=O)C2(c3cccs3)CCCC2)c1", + "Cc1ccc(-c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1", + "O=C(CCc1ccccc1)N(Cc1cccs1)C1CCOCC1", + "CC(C)Oc1ccc(C(=O)N2CCC(c3ccsc3)CC2)cc1", + "CC(Oc1ccccc1)C(=O)NCC1(c2ccsc2)CCCC1", + "CCOCCCNC(=O)C(Sc1ccccc1)c1ccccc1", + "COc1ccc(C2CCCCN(C(=O)Cc3ccsc3)C2)cc1", + "O=C(NCC(O)C1CCCCC1)c1ccc(-c2ccsc2)cc1", + "CN(C)CCCOc1ccc2c(c1)Sc1ccccc1CC2O", + "Cc1ccc(C)c(C(=O)NCC2(c3ccsc3)CCOCC2)c1", + "O=C(N1CCC(c2cccs2)S(=O)(=O)CC1)C1(c2cccs2)CCCC1", + "COC1=C[C@@H]2[C@@H]3Cc4ccc(OC)c(O)c4[C@]2(CCN3C)CC1=O", + "CCC(CO)NCc1ccc(OCc2ccc3c(c2)OCO3)cc1", + "CCOc1ccc(CNCc2ccc3c(c2)OCO3)cc1OCC", + "CC12CCC(C(=O)Nc3ccc4c(c3)OCCO4)(CC1=O)C2(C)C", + "COc1ccc(CCNCc2ccc3c(c2)OCCO3)cc1OC", + "CC(C)(CC(=O)O)CC(=O)Nc1ccc2oc3c(c2c1)CCCC3", + "COc1ccc2c(C)c(CCC(=O)N3CCCC3)c(=O)oc2c1C", + "COc1ccc2c3c1O[C@H]1C[C@@H](OC(C)=O)C=C[C@@]31CCN(C)C2", + "COc1ccc(S(=O)(=O)NC2(C)CCOC2C2CC2)c2ccccc12", + "CCOC(=O)c1c(N2C(=O)C3CC(C)=C(C)CC3C2=O)sc(C)c1C", + "Cc1cc(C)c(C)c(S(=O)(=O)NC(Cc2ccccc2)C(=O)O)c1C", + "CCOC(=O)CCC(=O)N1CCC2(CC1)CC(=O)c1ccccc1O2", + "COc1ccc(CC(=O)N2CCC(S(=O)(=O)Cc3ccco3)C2)cc1OC", + "COCCOc1ccc(C(=O)N2CCC(S(=O)(=O)Cc3ccco3)C2)cc1", + "Cc1cccc(CC(=O)NCC2(c3ccsc3)CCCC2)c1", + "CSc1ccc(OC2CCN(Cc3ccccc3)CC2)cc1", + "Cc1cc(C)c(NC(=O)CSCc2ccccc2C)c(C)c1", + "c1ccc(SCCOCCN2CCc3ccccc3C2)cc1", + "O=C(CCCc1ccccc1)N(CCc1cccs1)C1CC1", + "COc1cc(OC)c(/C=C/S(=O)(=O)Cc2ccc(OC)c(OP(=O)(O)O)c2)c(OC)c1", + "Brc1cnn(C2CC3CCC(C2)N3CCCOc2ccccc2)c1", + "CC1CCN(S(=O)(=O)c2cc(C(=O)NCc3ccc(Br)cc3)n(C)c2)CC1", + "COC(=O)N1CCc2ccc(Br)cc2C1C(=O)NCCCN1CCCC1=O", + "CN(CCc1ccc(Cl)c(Cl)c1)CC(O)COc1ccc(NS(C)(=O)=O)cc1", + "COCCN1C(=O)CN(C2CCN(CC(=O)Nc3ccc(Cl)c(Cl)c3)CC2)C1=O", + "CCCCc1c(C)nc(-c2ccc(Cl)cc2)nc1N1CCOCC1", + "CCOC(=O)C1CCCN(C(=O)CN2CCN(c3cccc(Cl)c3)C2=O)C1", + "CCCC(C)NC(=O)C1CCCN(c2cnc3cc(F)c(F)cc3n2)C1", + "CC(=O)N1C[C@H](O)C[C@@H]1C(=O)N[C@H]1CN(CC(F)(F)F)C[C@@H]1c1ccccc1", + "CC(C)N(CC(N)=O)C(=O)C1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1", + "CN1CCC(C(=O)N2CCCC(c3nc4ccc(F)cc4o3)C2)CC1", + "Cn1cc(-c2ccc(F)c(C(=O)NCC3(C)CCCCC3O)c2)cn1", + "CC(C)CC(C(=O)Nc1ccc(F)c(C(=O)N(C)C)c1)n1cccc1", + "Cc1cc(CCC(=O)N2CCC(S(=O)(=O)c3nccn3C)CC2)ccc1F", + "Cc1nc(C(N)=O)nc(N2CC[C@@H](NC(C)c3ccccc3F)C2)c1C", + "NC(=O)C1CC(C(=O)N2CCC(N3CCCC3)C2)=NN1c1ccc(F)cc1", + "Cn1ccc(N2CCCC(NC(=O)NC(CO)Cc3ccc(F)cc3)C2=O)n1", + "COc1cc(CNC(C)(C)C)ccc1OCc1ccccc1F", + "CN(C)CCCN1c2ccccc2CCc2ccccc21", + "CCN(CC)Cc1ccc(C(=O)NC2Cc3ccccc3C2)o1", + "CCc1ccc(CN2CCCNC(=O)C2Cc2ccccc2)o1", + "Cc1cc(C)cc(Oc2ccc(CNC(=O)[C@H](C)N)cc2C)c1", + "O=C(C1CCCCC1)N1CC(=O)N2CCc3ccccc3C2C1", + "CC1(C)CCc2cc(CC(=O)NCCn3cccc3)ccc2O1", + "O=c1cc(N2CCC(N3CCCCC3)CC2)c2ccccc2o1", + "Cc1ccc(-c2cc(C(=O)N3C(C)CC(C)CC3C)no2)cc1", + "O=C(CCc1conc1-c1ccccc1)NCC1CCCCC1", + "COc1ccc(C2CCCCN(C(=O)Cn3cccc3)C2)cc1", + "COc1ccccc1CN1CCCC(COc2ccncc2)C1", + "COCCN1CCC(NC(=O)c2ccc3ccccc3c2)CC1", + "COCCC1(c2nc(C3CCOc4ccccc43)no2)CCCC1", + "CC(=O)N(C)C1CCN(C(=O)CCc2cc3ccccc3o2)CC1", + "COc1ccc2c(c1)c(C(=O)NCC(O)C1CC1)c(C)n2C1CC1", + "CC1(C)COc2c(C(=O)N3CCC4(CC3)CNC(=O)C4)cccc21", + "COCCc1ccc(Oc2ccc(NC(=O)CC(C)N)cc2)cc1", + "CN(CC(O)CN1C(=O)CC2(CCc3ccccc32)C1=O)C1CC1", + "O=C(NCC1C2COCC12)C(c1ccccc1)N1CCCCC1=O", + "O=C(c1c[nH]cc1Cc1ccccc1)N1CCC(OCCO)CC1", + "COc1ccc(C2CCN(C(=O)CCc3c(C)noc3C)C2)cc1", + "CCC(CC(=O)Nc1c(C)ccn(C)c1=O)c1ccc(OC)cc1", + "CC(CCc1ccccc1)NCC(O)c1ccc(O)c(C(N)=O)c1", + "COC(=O)c1cn(CC(=O)N2C(C)CCCC2C)c2ccccc12", + "C/C(=N\\NC(=O)c1cc(C(C)C)cc(C(C)C)c1O)c1ccco1", + "O=C(CCCCCN1C(=O)c2ccccc2C1=O)NC1CCCC1", + "CC(C)(C)c1ccc(C(=O)NCCCNC(=O)c2ccco2)cc1", + "CC(CN1CCN(Cc2ccccc2)CC1)OC(=O)c1ccco1", + "CCN1CCC2(CC1)OCCN2C(=O)c1oc2ccccc2c1C", + "CC(C)CN1C(=O)c2ccc(C(=O)NC3CCCCC3)cc2C1=O", + "CC(C)(C)OC(=O)NCCCOc1ccc(-c2ccccn2)cc1", + "CCCCOc1ccccc1C(=O)Nc1onc2c1CC(C)CC2", + "CC(C)CC(C(=O)Nc1ccc2c(c1)OCCCO2)n1cccc1", + "Cc1noc(C)c1CC(=O)NCC1(c2ccccc2)CCOCC1", + "COC(=O)c1cn(CC(=O)NC2CCCCCC2)c2ccccc12", + "Cc1ccc(OCC(=O)NCC(c2ccco2)N2CCCC2)cc1", + "COc1ccc2sc(N(CC3CCCO3)C(=O)C3CCCC3)nc2c1", + "CCN(CC)CCC(=O)Nc1sc(-c2ccccc2)cc1C(=O)OC", + "CSCC[C@H](NC(=O)Cc1csc(-c2ccc(C(C)C)cc2)n1)C(=O)O", + "CCOC(=O)c1nc(-c2ccccc2)oc1CN(C)[C@@H]1CCC[C@H]1O", + "COc1cccc(C(O)CNC(=O)NC(C)c2cccc(OC)c2)c1", + "CCCc1occc1C(=O)N1CCN(C(=O)c2cc(C)oc2C)CC1", + "O=C1COc2cccc(C(=O)N3CCCC(C4CCOCC4)C3)c2N1", + "CC(NC(=O)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1)C1CCC1", + "CC(=O)c1cn(CCC(=O)N[C@@H](CC(C)C)C(=O)O)c2ccccc12", + "Cc1ccccc1OCC(=O)N1CCN(CC(O)c2ccco2)CC1", + "Cc1c(NC(=O)C2CC2)cccc1NC(=O)C1CCCCC1C(=O)O", + "COc1ccc(C2NC(=O)NC(C)=C2C(=O)OC2CCCC2C)cc1", + "CCCc1ccc(C(=O)N2CCC(N3C(=O)COCC3=O)CC2)cc1", + "CCOc1cc(C(=O)NCc2ccccn2)cc(OCC)c1OCC", + "CCOc1ccccc1NC(=O)N(Cc1ccco1)C1CCOCC1", + "COc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3ccc(C)s3)C2)cc1C", + "CC(C)CS(=O)(=O)Nc1ccc2c(c1)CCCN2S(=O)(=O)c1ccccc1", + "O=C(O)C1CCN(C(=O)c2ccc(NC(=O)C3CCCOC3)cc2)CC1", + "CCCOc1ccc(C(=O)Nc2cccc(NS(C)(=O)=O)c2)cc1OCC", + "COc1ccc(-c2nc(CC(=O)N[C@@H](CC(C)C)C(=O)O)cs2)cc1OC", + "COc1ccc(-c2nc(C)c(C(=O)N[C@@H](CC(C)C)C(=O)O)s2)cc1OC", + "COc1cccc(-c2nc(CC(=O)N[C@@H](CC(C)C)C(=O)O)cs2)c1OC", + "COc1ccc2c(c1)N(C[C@H](C)CN(C)C)c1ccccc1S2", + "COc1ccc2c(c1)N(CC(C)CN(C)C)c1ccccc1S2", + "CC(C)(C)c1ccc(OCCNC(=S)Nc2ccccc2)cc1", + "CN(C)c1ccc(C(=O)NCC2(c3cccs3)CCCC2)cc1", + "Cc1cc(CN2Cc3ccccc3CC2C(=O)N2CCCC2)n[nH]1", + "Cc1cn(-c2ccccc2)nc1NC(=O)N(C)C(C1CC1)C1CC1", + "CC=Cc1cn([C@H]2CN(C(=O)[C@H](C)c3ccccc3)C[C@H]2C)nn1", + "CC(C)c1[nH]ccc1C(=O)N1Cc2ncccc2N2CCC[C@H]2C1", + "O=C(CCc1ccccc1)N1CCC(c2nncn2C2CC2)CC1", + "CN1Cc2ccccc2C(NC(=O)c2ccnn2C2CCCC2)C1", + "CC(C)C1CN(c2nc(-c3ccccn3)nc3c2CCC3)CCO1", + "CN(C(=O)Cn1nnc2c1CCCC2)C1CCCc2ccccc21", + "Cc1nnccc1NC(=O)N1CCC(CCc2ccccc2)CC1", + "Cc1cccc(N2CCN(C(=O)c3ncnc(C)c3C)CC2)c1C", + "CCC(Nc1ccc(C)cc1C)C(=O)N/N=C/c1cccc(C)n1", + "CC(=O)Nc1ccc(CN2C3CCC2CC(n2cccn2)C3)cc1", + "O=c1c(N2CCN(CCc3ccccc3)CC2)nccn1C1CC1", + "Cc1ccc(NC(=O)N2C3CCC2CC(n2cccn2)C3)cc1C", + "Cc1cccc(OCC2CCCN(c3cc(C4CC4)ncn3)C2)n1", + "c1cc(OCC2CCCN(c3cc(C4CCC4)ncn3)C2)ccn1", + "Cc1cccc(N2CCN(C(=O)c3cc(C4CC4)[nH]n3)CC2)c1C", + "O=C(NCCCc1ccccc1)NC1CCN(c2ccccn2)C1", + "Cc1cccnc1OCC1CCN(c2ncnc3c2CCC3)CC1", + "COc1cccc(N2CCN(c3cc(C4CCC4)ncn3)CC2)c1", + "CCNC(=O)CN1CC=C(c2cnn(-c3ccc(C)cc3)c2)CC1", + "c1ccc(CN2CCC(COc3ccc(C4CC4)nn3)CC2)nc1", + "Cc1nc2c(c(N3CCCC(COc4ccncc4)C3)n1)CCC2", + "Cc1nn(-c2ccccc2)c(C)c1/C=N/NC(=O)C1CCCCC1", + "Cc1ccc(CC(=O)NC2CCCN(c3nc(C)cc(=O)[nH]3)C2)cc1", + "Cc1ccnc(N2CCN(C(=O)c3cccc(OC(C)C)n3)CC2)c1", + "Cn1cc(NC(=O)N2CCOC3(CCCC3)C2)c(-c2ccccc2)n1", + "Cc1cnc(C(=O)N2CCCCC2c2nnc(C3CCC3)o2)c(C)c1", + "O=C(N[C@@H]1CC(Cn2cccn2)C[C@H]1O)c1ccc(C2CCC2)nc1", + "COCc1nc2n(n1)CCCC2NC(=O)C(c1ccccc1)C1CC1", + "O=C(N[C@@H]1CC(Cn2ccnc2)C[C@H]1O)c1cc2c(cn1)CCCC2", + "O=C(N[C@@H]1CC(Cn2cccn2)C[C@H]1O)N1CCCc2ccccc21", + "CNC(=O)c1cc2cc(NC(=O)C3CCN(C4CC4)CC3)ccc2[nH]1", + "Cc1c(CCC(=O)N2CCN(C(=O)c3ccccc3)CC2)cnn1C", + "O=C(NCc1cnn(Cc2ccccc2)c1)N1CCOCC2(CC2)C1", + "CC(=O)NC1(C(=O)Nc2cc(C)n(-c3ccccc3)n2)CCCCC1", + "O=C(NC1CC1)C(c1ccccc1)n1cc(C2(O)CCCCC2)nn1", + "CC(C)(C)C(=O)N1CCN(C(=O)c2ccccc2-n2cccn2)CC1", + "Cc1cc(NC(=O)NC2C3CCOC3C23CCCC3)cn2ccnc12", + "O=C(COC1CCCCC1)N1CCc2[nH]cnc2C1c1cccnc1", + "O=C(NC1CCOC2(CCCCC2)C1)c1cccnc1-n1cccn1", + "CC(Cn1ncc2ccccc2c1=O)NC(=O)NC1CC2CCC1C2", + "O=C(Nc1cn[nH]c1C1CCCN(C2CCOC2)C1)c1ccccc1", + "CCOc1ccc(C(=O)NC2CCCN(c3ccc(C)nn3)C2)cc1", + "Cc1cc(NC(=O)NC2CC3(CCCC3)Oc3ccccc32)n(C)n1", + "CC(C)C(C)(C)NC(=O)CN1Cc2c(cnn2-c2ccccc2)C1=O", + "Cc1cc(C)cc(OCC(=O)N2CCN(c3ccnc(C)n3)CC2)c1", + "CCN1CC[C@H]2OCCN(C(=O)c3ccccc3-n3cccn3)[C@H]2C1", + "N=C(N)c1ccc(OCCCCCOc2ccc(C(=N)N)cc2)cc1", + "O=c1ccc(-c2cccnc2)nn1CC1CN(C2CCCCC2O)C1", + "CC(C)CC(=O)N1CCc2cc(CNC(=O)c3ccnn3C)ccc21", + "CC(C)c1cccc(NC(=O)C2CCCN(c3cn[nH]c(=O)c3)C2)c1", + "Cn1c(N2CC3CN(Cc4ccccc4)CC3C2)cc(=O)n(C)c1=O", + "O=C(NCC1CCCO1)N1CCC(c2ccc3cccnc3n2)CC1", + "Cc1cc(C)c2ccc(N3CCOC(C(=O)N4CCCC4)C3)nc2n1", + "Cc1ccc(NC(=O)N2CCC(Oc3cc(C)nc(C)n3)CC2)cc1", + "CCc1nn2c(NCCOCCO)cc(C)nc2c1-c1ccccc1", + "CC(C)Oc1ccc(C(=O)N2CCC(n3cc(C4CC4)nn3)C2)cc1", + "CCCCc1ccc(NC(=O)c2ccc(N3CCOCC3)nn2)cc1", + "CCOc1ccc(C(=O)NCc2ccnc(N3CCCCC3)n2)cc1", + "Cc1ccc(C)c(C(=O)NCc2nc(C)cc(N3CCOCC3)n2)c1", + "CCOc1ccc(CN2CCN(C(=O)Cc3cccnc3)CC2)cn1", + "Cc1n[nH]c(C)c1CNC(=O)COc1cccc2c1ccn2C(C)C", + "Cc1cc(C)cc(NC(=O)N2CCCC(Oc3ccnc(C)n3)C2)c1", + "Cc1cc(CNC(=O)COc2ccccc2)nc(N2CCCCC2)n1", + "CCCOc1ccc(CCC(=O)N2CC(Nc3ncccn3)C2)cc1", + "Cc1cnn(CC2CN(C(=O)c3ccc(OC4CCCC4)nc3)C2)c1", + "CC(Oc1ccccc1)C(=O)NCC1CCN(c2cnccn2)CC1", + "Cc1cc(OC2CCN(C(=O)NCc3ccccc3)CC2)nc(C)n1", + "Cc1cc(OC2CCN(C(=O)Nc3ccc(C)c(C)c3)C2)nc(C)n1", + "Cc1cccc(NC(=O)N2CCCC(Oc3nc(C)cc(C)n3)C2)c1", + "CCOc1ccccc1C(=O)N1CCC(c2nc(C3CC3)n[nH]2)CC1", + "CN1CC2(CC3CCC(C2)N3Cc2cn3ccccc3n2)OCC1=O", + "O=C(NCC1CCN(Cc2cccs2)CC1)c1cc(=O)[nH]c(C2CC2)n1", + "CC(c1ccccc1)C(NC(=O)c1csc(N2CCCCC2)n1)C(N)=O", + "CN(C)C(=O)C(Cc1ccccc1)NC(=O)C1CCCN1c1nccs1", + "Cc1csc(NC(=O)C2CCN(C(=O)N(C)Cc3ccccc3)CC2)n1", + "Cc1cccc(C(c2sc3nc(C)nn3c2O)N2CC(C)OC(C)C2)c1", + "CC(C)N(C(=O)CSc1ccc(NC(=O)c2ccccc2)nn1)C(C)C", + "COCC(=O)N1CCN(C(=O)c2cccc(NCc3nc(C)cs3)c2)CC1", + "N#Cc1ccc(N2CCC(C(=O)N(C3CC3)C3CCS(=O)(=O)C3)CC2)nc1", + "O=S(=O)(CCc1ccccc1)N1CCCc2cnc(N3CCOCC3)nc21", + "COc1ccc(C)c2sc(N(CCCN(C)C)C(=O)c3cc(C)no3)nc12", + "Cc1cc(C)nc(NC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)n1", + "CC(C)C(NC(=O)c1ccccc1)C(=O)NCc1cc(=O)n(C)c(=O)n1C", + "CCC1(C)NC(=O)N(CC(=O)Nc2ccc3c(c2)CCCN3C(C)=O)C1=O", + "O=C(c1cc(=O)[nH]c(C2CC2)n1)N1C[C@H]2COC[C@@]2(C(=O)N2CCCC2)C1", + "O=C(O)CCNC(=O)N1CCN(C(=O)CCc2c[nH]c3ccccc23)CC1", + "CC(C)[C@H](NC(=O)N1CCN(C(=O)c2cc3ccccc3[nH]2)CC1)C(=O)O", + "COc1ccc(CCNC(=O)N2CCC(Oc3nccnc3OC)C2)cc1", + "CCOC(=O)c1cccc(NC(=O)CSc2nnc(C)n2CC2CCCO2)c1", + "Cc1cc(C(=O)N2CCC(c3nc(C(=O)N4CCSCC4)c(C)o3)CC2)no1", + "CSCC[C@H](NC(=O)N1CCN(C(=O)c2c[nH]c3ccccc23)CC1)C(=O)O", + "O=c1ccc(-c2ccccc2)nn1C1CCN(S(=O)(=O)N2CCOCC2)CC1", + "Cc1noc(C2CCCCN2C(=O)CCN2C(=O)C3C4CCC(O4)C3C2=O)n1", + "CCOC(=O)C(C)NC(=O)N1CCC(n2c(=O)[nH]c3ccccc3c2=O)CC1", + "CCNC(=O)Nc1ccc(OCC(=O)NCc2cc(OC)cc(OC)c2)nc1", + "COc1ccc(CNC(=O)N2CCC(Oc3nccnc3OC)C2)cc1OC", + "CC(=O)c1cn(CCC(=O)N[C@H](CCCNC(N)=O)C(=O)O)c2ccccc12", + "CCCCOC(=O)c1ccc(NC(=O)CNC(=O)c2cn(C)nc2OC)cc1", + "CCn1cnc(S(=O)(=O)N2CCC(C(=O)NCc3ccc4c(c3)OCO4)CC2)c1", + "COCCN1CC(C(=O)Nc2nc3ccc(S(=O)(=O)N4CCCC4)cc3s2)CC1=O", + "O=C(NCc1ccncc1)N1CCC(c2nc3c(s2)CCCC3)CC1", + "CC(C)(c1ccccc1)c1nnc(NC(=O)C2CC23CCNCC3)s1", + "OCCC1CN(C(=S)Nc2ccccc2)CCN1Cc1ccncc1", + "CSc1ncccc1C(=O)NCC1CCN(c2ccnc(C)c2)CC1", + "Cc1cccc(C)c1NC1=NC(=S)N(CC#N)C12CCC(C)CC2", + "c1nc(C2CC2)cc(N2CCC(N3CCc4sccc4C3)CC2)n1", + "CCN(CC)c1ccc(C=NNC(=S)Nc2cccc(C)c2)cc1", + "CCN(CC)c1ccc(/C=N/NC(=S)NCc2ccccc2)cc1", + "CCc1cc(N2CCC(NCc3ccc4nc[nH]c4c3)CC2)ncn1", + "Cc1ccc(C)c(-n2ncc(NCc3nnc4n3CCCC4)c2C)c1", + "Cc1ccc(Nc2nc(N3CCCCC3)nc3c2cnn3C)c(C)c1", + "CC1CC(C)CN(c2nc(Nc3ccccc3)c3cnn(C)c3n2)C1", + "Cc1c(CN2CCC(c3nncn3-c3ccccc3)CC2)cnn1C", + "CC(C)(C)c1cn(C2CC3CCC(C2)N3c2cccc(C#N)n2)nn1", + "CCN1CCN(Cc2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)CC1C", + "Cc1cc(C)nc(NC(=NC2CCCC2)NC(=O)Nc2ccccc2)n1", + "Cc1cc(NC(=O)N2CCCC(N3CCCC3=O)C2)n(-c2ccccn2)n1", + "CN1C(=O)CC(C(=O)N2CCN(c3nccn3C)CC2)C1c1cccnc1", + "Cc1cc(C)n(-c2ccc(C(=O)N3CCC(N4CCNC4=O)CC3)cn2)n1", + "CCn1nc2c(c1C(=O)NCc1nnc3ccc(C)cn13)C[C@H](C)O[C@@H]2C", + "COc1cccc(Nc2ncnn3ccc(CN4CC[C@@H](N)[C@H](O)C4)c23)c1", + "Cc1cnc2c(C(=O)NCCO)cn(Cc3ncnc(N(C)C)c3C)c2c1", + "Cc1c([C@H]2OCC[C@@H]2NC(=O)c2cc(N3CCNC(=O)C3)ccn2)cnn1C", + "CCn1c(N2CCC(c3nc(C(C)C)no3)CC2)nc2cc(C(=O)O)cnc21", + "Cc1c(C(=O)NC(C)Cc2nc3ccccc3s2)nnn1C1CCNCC1", + "CN1CC(c2ccnc(N3CCCC3)n2)C2(C1)CN(C(=O)c1nccs1)C2", + "CCc1cc(=O)n2nc(N(C)CC3CCN(c4ccncc4)CC3)sc2n1", + "Cc1nc(C)c(-c2ccc(N3CCN(Cc4c(C)noc4C)CC3)nn2)s1", + "CSc1nc(N2CCCCC2)c2cnn(CCNC(=O)Cc3cccs3)c2n1", + "CCc1cc(N2CCCC(c3nc4c(s3)CCCC4)C2)n2ncnc2n1", + "Cc1cc(C)n(-c2cc(N3CCN(c4ncnc(C)c4C)CC3)ncn2)n1", + "Cc1nc(C2CCOCC2)cc(N2CCN(c3ncnc4nc[nH]c34)CC2)n1", + "Cc1cc(N2CCOCC2)nc(N2CCN(c3ccn4nccc4n3)CC2)n1", + "COc1cc(C)c2c(OC)c(C)c(=O)oc2c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O", + "C=CC1(C)C=C2C(=O)OC(=O)C3=C(CCCC3(C)C)C2(O)CC1", + "C=C(C)C(=O)O[C@H]1[C@@H]2[C@H](C)C(=O)O[C@@H]2C[C@@H](C)[C@@H]2C=CC(=O)[C@]21C", + "CC(/C=C/C1=CC2=CC(=O)C(C)(O)C(O)C2=CO1)=C\\C(C)CCO", + "CC(=O)O[C@H]1CC[C@H](C)[C@@]2(C)[C@H](OC(C)=O)c3c(C)coc3C(=O)[C@H]12", + "CC1=CC(=O)[C@@H](O)[C@]2(C)C3[C@@H](O)[C@@H]4OC(=O)[C@@H]([C@H]4C)[C@]3(C)C(=O)C[C@@H]12", + "CC1=CC(=O)[C@@H](O)[C@@]2(C)[C@H]1CC(=O)[C@@]1(C)[C@H]3C(=O)O[C@H]([C@@H]3C)[C@H](O)[C@@H]12", + "COC(=O)c1c(C)cc(OC2=C(C)C(=O)C(O)C(C)(OC)C2O)c(C)c1O", + "COC(=O)c1c(C)cc(O)c(C)c1OC1C(=O)C(C)=C(O)C(O)C1(C)OC", + "CC1CCCC(SCC(O)C(=O)O)CC(=O)c2c(O)cc(O)cc2CC(=O)O1", + "CC(C)Cc1cc(=O)c2c(O)cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2o1", + "CCN1CCN(C(CNS(=O)(=O)c2ccc(Br)cc2)c2cccnc2)CC1", + "O=C(Cc1c(Cl)cccc1C(=O)N1CCCCC1)N1CCCCC1", + "CCCCCNCc1ccc(OCc2ccc(Cl)nc2)c(OC)c1", + "COc1ccccc1N1CCC(NC(=O)Cn2nc(C)c(Cl)c2C)CC1", + "COc1ccc(S(=O)(=O)N2CCCC(c3nnc4n3CCCCC4)C2)cc1Cl", + "CC[C@H](C)[C@H](NC(C)=O)C(=O)NC1CC(c2ccc(C(F)(F)F)cc2)C1", + "Cn1c(OCC2CCC(C(F)(F)F)CC2)nn2c(C3CCOCC3)ncc2c1=O", + "O=C(NC1CCc2c(F)cccc21)NC1CCCC12CCOCC2", + "CC(Oc1ccccc1F)C(=O)N1CC(N2CC3CCCC3C2)C1", + "CC(C)C(C(=O)N1CCOC(c2cccc(F)c2)C1)N1CCCC1=O", + "O=C(NCc1ccc(F)cc1)C1CCN(C(=O)C2(O)CCCC2)CC1", + "COCCN1CC(C(=O)N2CCCC2Cc2cccc(F)c2)CC1=O", + "O=C(Nc1cc(F)ccc1OCC1CC1)N1CCC(C2CCOC2)C1", + "CC(C)C(=O)NCC1CCCN(Cc2nc(-c3ccc(F)cc3)no2)C1", + "CCc1nc(N2CC3CN(C(=O)C4CC=CCC4)CC3C2)[nH]c(=O)c1F", + "Cc1ccccc1CC1CCCN1C(=O)Cc1c(C)n[nH]c1C", + "c1ccc(-n2ccnc2)c(CNC2CCOC3(CCCC3)C2)c1", + "CCc1ccc(C2CN(C(=O)c3cc(C)[nH]c3C)CCN2)cc1", + "Cc1n[nH]c(C)c1C(C)CC(=O)N1CC(C)C1c1ccccc1", + "Cn1ccc2ccc(NC(=O)N3CC4CCCCCCC43)cc21", + "Cn1c(C2CCC(CNC(=O)C3CC3)CC2)nc2ccccc21", + "CCCCCc1nc(N)c(C#N)c(-c2ccco2)c1CCCC", + "CCn1cc(-c2ccccc2)cc1C(=O)NCCN1CCCC1", + "O=C(C1CCCCC1)N1CCCC(c2nc3ccccc3[nH]2)C1", + "CCNC(=O)N1CCCC1c1nc(-c2ccccc2)c(C(C)C)o1", + "CC(C)c1ccc(CCC(=O)NCc2cnc3n2CCOC3)cc1", + "CC1(C)CCC(C(=O)NCCc2nnc(-c3ccccc3)o2)CC1", + "O[C@H]1CC(Cn2cccn2)C[C@@H]1NCc1ccc(OC2CC2)cc1", + "CC(C)CC1CC(NC(=O)c2cn[nH]c2-c2ccccc2)CCO1", + "COCc1c(C(=O)N2CC(C)CC(C)C2)cnn1-c1ccccc1", + "O=c1c2ccccc2nc(N2CCC3CCCCC3C2)n1CCO", + "CCC1(CO)CCN(C(=O)Cc2ccn(-c3ccccc3)n2)CC1", + "Cn1ccc2ccc(NC(=O)N3CCC(C(C)(C)C)C3)cc2c1=O", + "CCc1onc(C)c1NC(=O)NCC1CCc2ccccc2CC1", + "Cc1cccc(CCc2nc(CC(=O)NC3CCCCC3)no2)c1", + "CCOc1ccc(CC(=O)N2CCC(c3ccnn3C)CC2)cc1", + "CC(C)(C)NC(=O)NCC(c1ccco1)N1CCc2ccccc21", + "COc1ccc(CN2CCN(Cc3ccncc3)CC2)c(OC)c1", + "Cc1ccc(-c2ccc(=O)n(CC(=O)NCCC(C)C)n2)cc1C", + "CN(C)CCN(C(=O)c1ccc2ccccc2n1)C1CCOCC1", + "COc1cccc(CN2CCN(Cc3cccnc3)CC2)c1OC", + "Cn1cc(-c2ccccc2)cc1C(=O)NCCCN1CCOCC1", + "Cc1nc(C(=O)N2CCN(Cc3ccc(C)c(C)c3)CC2)c(C)o1", + "CCOc1ccc(CC(=O)NC2CCC(n3cccn3)CC2)cc1", + "COc1cc(CN2C3CCC2CC(n2cccn2)C3)cc(OC)c1", + "O=c1c2ccccc2ncn1CC1CCN(CC2CCCO2)CC1", + "Cc1c(NC(=O)CCC2CCCC2)c(=O)n(-c2ccccc2)n1C", + "CC(C)(C)OC(=O)N1CCCC(c2ncc(-c3ccccc3)[nH]2)C1", + "CC(=O)Nc1ccc(C(=O)N2CC(N3CC4CCCC4C3)C2)cc1", + "CC(C)(C)c1nc(CCNC(=O)N[C@H]2c3ccccc3C[C@H]2O)cs1", + "CCc1ccc(-c2nc(C)c(C(=O)NCCN3CCOCC3)s2)cc1", + "CCOc1ccc(CC(=O)N2CCN(Cc3nc(C)cs3)CC2)cc1", + "Cc1c(C(=O)N2CCN(CC(C)O)CC2)c2ccccc2n(C)c1=O", + "COc1ccc(C2CCCN2Cc2n[nH]c3c2COCC3)c(OC)c1", + "Cc1ccc(CN2CC(C(=O)N3CCNC(=O)C3(C)C)CC2=O)cc1", + "Cc1cccn2cc(CC(=O)N3CC(C)OC4(CCOCC4)C3)nc12", + "CC(C)(C)c1ccc(C2CCCN2C(=O)C[C@@H]2NC(=O)NC2=O)cc1", + "CCN(CC)C(=O)CCCNC(=O)Cc1cc2ccccc2c(=O)[nH]1", + "CCOc1ccc(C2(CNC(=O)c3ccn(C)n3)CCOCC2)cc1", + "O=C(C(NC(=O)N1CCCC2CC21)c1ccccc1)N1CCOCC1", + "COc1cc(C)c(C(=O)N2CCCC2c2c(C)n[nH]c2C)cc1OC", + "COc1cc(CC(=O)N2CCOCC2c2c(C)n[nH]c2C)ccc1C", + "Cc1c(C)c2c(c(C)c1O)CCC(C)(C(=O)NCCn1cccn1)O2", + "COc1ccc(OC)c(-c2ccc(=O)n(CCN3CCCCC3)n2)c1", + "COC(=O)[C@H](CC(C)C)NC(=O)N1CCc2c([nH]c3ccccc23)C1", + "CC(Oc1ccccc1)C(=O)N1CCC(c2nnc(C(C)C)o2)CC1", + "COc1ccccc1N1CCN(C(=O)c2nc(C(C)C)oc2C)CC1", + "CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cnn(CC)c1C", + "COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1cnn(C)c1C", + "Cc1ccc(CNC(=O)CN2C(=O)NC3(CCCCC3C)C2=O)cc1", + "COc1cc2c(cc1OC)C(CC(=O)O)N(Cc1cn(C)nc1C)CC2", + "CC(=O)N1C[C@H](O)C[C@@H]1C(=O)NC(C)c1ccc(NC(=O)C2CC2)cc1", + "CC(=O)NC1CCC(NC(=O)CN2C(=O)C3C4C=CC(C4)C3C2=O)CC1", + "COc1ccc(CNC(=O)N2CCN(CC(O)c3ccco3)CC2)cc1", + "O=C(NCC1CC(=O)N(c2ccc3c(c2)OCO3)C1)NC1CCCCC1", + "CCOc1ccc(C2NC(=O)NC(CN3CCSCC3)=C2C(=O)OC)cc1", + "O=C(Cn1c(=O)oc2ccccc21)NCC1(N2CCOCC2)CCSCC1", + "COc1cccc(C(=O)NCC(=O)NC2CCC(=O)NC2C2CCCO2)c1", + "CC[C@@H](C)[C@H](NC(=O)[C@H](C(C)C)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O", + "CC(C)C[C@H](NC(=O)[C@H](C(C)C)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O", + "Cc1ccc(-c2nc(CC(=O)NCC3CCN(C)CC3)cs2)cc1", + "CSc1ccc(CCC(=O)N2CCCC(c3cnn(C)c3)C2)cc1", + "Cc1cccnc1OCC1CCN(Cc2nc3c(s2)CCC3)CC1", + "CCC(C(=O)Nc1c2c(nn1C(C)(C)C)CSC2)c1ccccc1", + "Cc1cccc(OCC2CCCN(Cc3csc(C4CC4)n3)C2)n1", + "CCOc1ccc(-c2ccc(SCCN3CCCCC3)nn2)cc1", + "Cn1nc(CN(C(=O)Cc2cccs2)C2CCCC2)c2c1CCC2", + "CCC1CCc2nc3sc(C(=O)NC4CCCC4)c(N)c3cc2C1", + "Cn1cc(-c2ccc(CCNC(=O)CSC3CCCC3)cc2)cn1", + "Cn1nc(CNC(=O)C2(c3cccs3)CCCC2)c2c1CCCC2", + "Cn1nc(CN(C(=O)Cc2cccs2)C2CCCC2)cc1C1CC1", + "CC1CCN(C(=O)CSc2ncnc3sc4c(c23)CCC(C)C4)CC1", + "Cc1ccc(C)c(-n2ncc(NC(C)c3cc(C)n(C)n3)c2C)c1", + "Cc1ccc(Nc2cccc(C(=O)NCC3(C)CCNCC3)c2)nn1", + "Cc1cc(C)c(NC(=O)CN2CCN(c3cccnn3)CC2)c(C)c1", + "O=C(Cc1ccc(-n2cnnc2)cc1)N1CCC2(CCNCC2)CC1", + "Cc1ccccc1CC(C)NC(=O)N1CCN(c2cnccn2)CC1", + "O=C(C(c1ccccc1)n1cccn1)N1CCC(N2CCNCC2)C1", + "CC(NCCCC1(C#N)CCOCC1)c1ccc(-n2cncn2)cc1", + "CCC(NC(=O)N1CCN(c2cccnn2)CC1)c1ccc(C)cc1", + "CC1CCN(C(=O)Nc2cnn(Cc3ccccn3)c2)CC12CCC2", + "Cc1nc2n(n1)CCCC2NC(=O)C(C)N1CCc2ccccc2C1", + "CC(C)c1nccc(N2CCC(COc3ccc(C4CC4)nn3)C2)n1", + "CN1CCN(C(=O)N2CCC(c3ccc4cccnc4n3)CC2)CC1", + "Cc1cc(NC2CCN(C(=O)Nc3ccc(C)c(C)c3)CC2)ncn1", + "CCCC(=O)Nc1ccc(Nc2nc(C)cc(N3CCCC3)n2)cc1", + "CC1CCCN(C(=O)C2CCCN(c3cnc4nccnc4c3)C2)C1", + "Cc1ccc(-c2nnn(CC(=O)NC3CCCC34CCOCC4)n2)cc1", + "Cc1nc(C2CC2)nc(C)c1C(=O)N[C@@H]1CC(Cn2cccn2)C[C@H]1O", + "Cc1ccc(CC(=O)N2CCN(C(=O)Nc3cc(C)nn3C)CC2)cc1", + "CC(C)(C)c1nn(-c2ccccc2)cc1C(=O)NC1CCN(C(N)=O)C1", + "CCCOc1nccnc1N1CCC(N(C)C(=O)c2ccc(C)nc2)C1", + "Cc1ccc(S(=O)(=O)N2CCN(C3=CC4=NC(C)CN4C=N3)CC2)cc1C", + "COc1ccc(C(C)NC(=O)N2CCN(c3ncccn3)CC2)cc1OC", + "COc1cc(N(C2CC2)C2CCN(C(=O)c3c(C)noc3C)CC2)ncn1", + "Cc1ccc(N2CCn3c2nnc(C(=O)NCCCOC(C)C)c3=O)cc1", + "O=C(C1CCCCO1)N1CCC(COc2ccc3nnc(C4CC4)n3n2)C1", + "Cc1cc(C)n(-c2nc3c(c(=O)n2CC(=O)N2CCOCC2)CCCC3)n1", + "CCC1CN2C=NC(N3CCN(S(=O)(=O)c4cccc(OC)c4)CC3)=CC2=N1", + "COc1ccc(C(=O)NNC(=O)CSc2nnc(C3CCCCC3)n2C)cc1", + "COc1cc2nc(N3CCN(C(=O)C4CCCO4)CC3)nc(N)c2cc1OC", + "COc1cc2nc(N3CCN(C(=O)[C@H]4CCCO4)CC3)nc(N)c2cc1OC", + "COc1cc2nc(N3CCN(C(=O)[C@@H]4CCCO4)CC3)nc(N)c2cc1OC", + "CC(C)C[C@H](CO)Nc1nc(S[C@@H](C)c2ccccc2)nc2nc(N)sc12", + "Cn1ncc2c(NCc3ccccc3)nc(N3CCN(CCO)CC3)nc21", + "Cc1ccccc1Nc1nc(N2CCN(CCO)CC2)nc2c1cnn2C", + "Cc1cc2ncc(C(=O)NCC(C)(C)NCC(=O)N3CCC[C@H]3C#N)cn2n1", + "Cc1sc2nc(N3CCN(CC(=O)N4CCOCC4)CC3)n3ncnc3c2c1C", + "Cc1nn(C)c(C)c1S(=O)(=O)N1CCC(COc2ccc3nnc(C4CC4)n3n2)C1", + "CC1CCCN(C(C)CS(=O)(=O)c2ccc3ccccc3c2)C1", + "CC(C)c1ccccc1C(=O)NC1CCOC2(C1)CC(C(=O)O)C2", + "CCc1ccccc1CC(=O)NC1CCOC2(C1)CC(C(=O)O)C2", + "Cc1cc(=O)oc2cc(OCC(O)CN3CCC(C)CC3)ccc12", + "COc1ccc(S(=O)(=O)C2CCN(C(=O)C3CC=CCC3)CC2)cc1", + "CCCc1cc(=O)oc2c(CN[C@H](CC(C)C)C(=O)O)c(O)ccc12", + "CCN(CC)C(=O)COc1ccc2oc(C)c(C(=O)OC(C)C)c2c1", + "CCOC(=O)c1c(C)oc2c(CN3CCCCC3)cc(OC)c(O)c12", + "COc1cc(C(=O)OC2(C(=O)O)CC3CCC(C2)N3C)cc(OC)c1OC", + "CCCN(CCc1cccs1)[C@H]1CCc2c(O)cccc2C1", + "CCCN(CCc1cccs1)C1CCc2c(O)cccc2C1", + "O=C(CSC1CCCC1)N1CC2(CC(c3ccccc3)C2)C1", + "CCCN(CCc1cccs1)[C@@H]1CCc2c(O)cccc2C1", + "CC(C)(C)CCN1C[C@@H]2C(CNC(=O)c3cc(Cl)cc(Cl)c3)[C@@H]2C1", + "Cc1cc(Cl)c(C(=O)NC2CCN(C3CCN(C)C3=O)CC2)cc1C", + "Cn1cc(CCNC(=O)NC2CCC(CO)CC2)c2ccc(Cl)cc21", + "CC(C)C1(CO)CCCN(CCc2nc(-c3cccc(Cl)c3)no2)C1", + "Cc1ccc(Cl)cc1NC(=O)N1CCC(CC(=O)N2CCCC2)CC1", + "CCC(NC(=O)C1CCN(C(=O)N(C)C)CC1)(C(=O)O)c1ccc(Cl)cc1", + "O=C(Nc1cc(Cl)ccc1OCC1CCCO1)N1CCN2CCOCC2C1", + "Clc1nc(N2CCOCC2)c2sc(CN3CCN(CC4CC4)CC3)cc2n1", + "CCN1CC2(CCN(CCc3cc(F)ccc3F)CC2)O[C@H](C)C1=O", + "CCOC(=O)N1CCN(c2nc(F)c3c(c2F)S(=O)(=O)CCN3CC2CCCO2)CC1", + "CC(C)(C)OC[C@@H]1C(=O)NCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F", + "O=C(NC1CC1)C(c1ccc(F)cc1)N1CCC(N2CCCC2)C1", + "CCC(C)[C@H](NC(=O)OC(C)(C)C)c1nnc(SCc2ccc(F)cc2)o1", + "CC(C)CCn1cc(C(=O)N2CCN(c3cccc(F)c3)CC2C)nn1", + "CCn1nc(C)c(NC(=O)NC2CCCN(c3ccccc3F)C2)c1C", + "CCc1ncnc(N2CC3CN(Cc4ncoc4C(C)C)CC3C2)c1F", + "COC(=O)c1cc([C@@H]2CCN(C(=O)OC(C)(C)C)C[C@H]2CO)ccc1F", + "C[S+]([O-])Cc1ccccc1NC(=O)NC1CC2CC1C1CCCC21", + "N=S1(=O)CCCC2(CCCN2C(=O)c2cccc(C3CCC3)c2)C1", + "CCCN(CCC)C(=O)c1sc(COc2ccc(C)cc2)nc1C", + "CCCn1ccc2sc(C)c(C(=O)NCC3CCCCC3)c2c1=O", + "Cc1sc2ccn(CC(C)C)c(=O)c2c1C(=O)N1CCCCCC1", + "CC(=O)N1CCC(C(=O)N2CCSC(c3ccccc3)CC2)CC1", + "CC1(C)CC(NS(=O)(=O)c2cccc3ccccc23)CC(C)(C)N1", + "COc1ccccc1CC1CCCN1C(=O)C1CCN(C)C(=O)C1", + "CC1(C)C2OCCCC2C1(N)C(=O)N[C@H]1c2ccccc2C[C@H]1O", + "O=C(O)C1CCN(C(=O)N2CCC(Cc3ccccc3)CC2)CC1", + "CC(C)CC1C(=O)NCCN1C(=O)c1ccc(OCC2CC2)cc1", + "CNC(=O)C1CCN(C(=O)COc2ccc3c(c2)CCCC3)CC1", + "CC(C(=O)NC1CCCC1)N1C[C@H](C(=O)O)[C@@H](c2ccccc2)C1", + "O=C(Cc1ccccc1)NCCC(=O)N1CCOC2CCCCC21", + "Cc1ccccc1C(=O)NCC(=O)N1CCC(C2CCOCC2)C1", + "COc1ccc(CNC(=O)NC23CC4CC(CC(C4)C2)C3)cc1O", + "CC(=O)N1CCN(C(=O)c2occ3c2CCC3)CC12CCCCC2", + "COc1ccc(CC2CCCN(C(=O)C3CCNC(=O)C3)C2)cc1", + "COc1ccc2[nH]c(C(=O)N3CCC(CC(C)(C)O)CC3)cc2c1", + "CC1CC(NC(=O)CCn2c(=O)oc3ccccc32)CC(C)(C)C1", + "CCOc1ccc(N2C(=O)CC(N3CCCCC3CC)C2=O)cc1", + "COc1ccc(N2CC(CNC(=O)C3CCCCC3)CC2=O)cc1", + "CC(O)c1ccc(-c2ccc(CNCCN3CCOCC3)o2)cc1", + "COc1cc(NC(=O)C2CCCCC2)ccc1N1CCCCC1=O", + "Cc1cc(-c2cc(C)c(NCCCS(=O)(=O)O)c(C)c2)cc(C)c1N", + "CC(C)C(=O)N1CCC(C(=O)N(CC(=O)O)Cc2ccccc2)CC1", + "CC(C)C(=O)NC1CCCN(C(=O)CCc2ccccc2C(=O)O)C1", + "COc1cccc(CNCc2ccco2)c1OCC(=O)NC(C)(C)C", + "CC(C)(C)C(=O)N1CCC(C(=O)Nc2ccc3c(c2)OCCO3)CC1", + "CCOC(=O)C1CCN(C(=O)c2ccnc(OC3CCCC3)c2)CC1", + "COc1cc(C)c(C)cc1S(=O)(=O)NCC(c1cccs1)N1CCOCC1", + "CCOC(=O)C1CCN(S(=O)(=O)c2cc(-c3nc(C(C)(C)C)cs3)cs2)CC1", + "COC(=O)[C@@H]1C[C@@H](NC(=O)OC(C)(C)C)CN1C(=O)OCc1ccccc1", + "CCN(CC)S(=O)(=O)c1ccc(OC)c(NS(=O)(=O)c2cc(OC)ccc2OC)c1", + "Cc1ccc(CSc2nc(=O)c(CCC(C)C)c(C)[nH]2)c(C)c1", + "CCCCCc1c(C)[nH]c(SCc2cc(C)ccc2C)nc1=O", + "CN(C)C(CNC(=O)CSC1CCCC1)c1csc2ccccc12", + "CCCN1C[C@H](CSC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21", + "CN1CCC(N2CC(n3c(C4CC4)nc4ccccc43)C2)CC1", + "Cc1nc(C)c(C)c(N2CCN(CCc3ccccc3)CC2)n1", + "CCc1nn(C)cc1NC(=O)N1CCC(c2ccccc2C)CC1", + "Cn1nncc1CNC(=O)c1ccc2c(c1)C(C)(C)CCC2(C)C", + "CCc1ccc2c(c1)CCN(C(=O)NCc1ccn(C(C)C)n1)C2", + "C[C@H](NC(=O)NC1CCC2CCCC2C1)c1nc2ccccc2[nH]1", + "Cc1cccc(C)c1NC(=O)c1cnn(CCN2CCCCC2)c1", + "Cc1nc(NCCC2CC(C)OC(C)C2)cc(-c2ccccn2)n1", + "Cc1cccc(N2CCN(C(=O)Cc3c(C)n[nH]c3C)CC2)c1C", + "CC(C)N1CCC(NC(=O)c2cn(C)nc2-c2ccccc2)CC1", + "CCc1cccc(CC(=O)NC[C@H]2CNC[C@@H]2c2cncn2C)c1", + "CCC(NC(=O)CCC1CCNC1)c1ncc(-c2ccccc2)[nH]1", + "Cc1cc(C)n(-c2ccc(CC(=O)N3CC(CN)CC3C)cc2)n1", + "Cc1n[nH]c(C)c1C(C)CC(=O)N1CCN(c2ccccc2)CC1", + "CCC(Cc1ccccc1)NC(=O)N1CCCC1c1cnn(C)c1", + "O[C@H]1CC(Cn2ccnc2)C[C@@H]1NCc1cccc2c1NCCC2", + "CN(C)CCCNC(=O)c1ccccc1-c1n[nH]c2c1CCCC2", + "Cc1cc(C)c2ccc(N3CCC(C(=O)NC(C)(C)C)C3)nc2n1", + "Cc1cc(C)c2ccc(NC3CCN(C4CCOCC4)C3)nc2n1", + "CN1CCN(CCNC(=O)c2cc(-c3ccccc3)cn2C)CC1", + "CCCCc1ccc(-n2nnc(C(=O)NC3CCCC3)c2C)cc1", + "Cc1ccn2cc(C(=O)N3CCC(N4CCCCC4)CC3)nc2c1", + "CCc1cc(NC(=O)N2CCCC2Cc2cccc(OC)c2)n(C)n1", + "CN1N=C(C(=O)NCC2CCN(CCc3ccccc3)C2)CCC1=O", + "CN1CCN(C(=O)C2CCCN2C(=O)[C@H]2C[C@@H]2c2ccncc2)CC1", + "CC(=O)N(C)C1CCN(C(=O)NCCc2cccc3[nH]ccc23)CC1", + "COc1cccc2c1CCCC(NC(=O)NCCc1cnn(C)c1)C2", + "COc1cc(OC)cc(N2CCCN(c3cc(C)nc(C)n3)CC2)c1", + "Cc1nc2c(NC(=O)N3CCCC4(CCN(C)CC4)C3)cccc2o1", + "CCn1c(CCNC(=O)N2CCC3(CCO3)CC2)nc2ccccc21", + "Cc1ccc(N2CCC(C(=O)N3CCN(C4CC4)C(=O)C3)CC2)nc1", + "CCn1ncc2ccc(NC(=O)N3CCCC3C3CCOCC3)cc21", + "Cc1ccc(C(CNC(=O)c2cnn(C)c2C2CC2)N2CCCC2)o1", + "Cc1ccc(NC(=O)C(C)Nc2cnn(CC3CCCO3)c2)cc1C", + "Cc1cc(CCC(=O)N[C@@H]2CC(Cn3cccn3)C[C@H]2O)cc(C)n1", + "Cc1ccc(-n2nnc(CC(=O)N3CCCC3C(C)(C)O)c2C)cc1", + "CC(C)c1cccc(OCC(=O)N2CCC(c3nncn3C)CC2)c1", + "CCc1nc2ccccc2n1C1CCN(C(=O)C(C)NC(C)=O)CC1", + "CC1CCCC(NC(=O)CCCn2nnc3ccccc3c2=O)C1C", + "CCOC(=O)c1c(C)nc2n(CCN(CC)CC)c3ccccc3n12", + "Cc1cnn(C2CC3CCC(C2)N3C(=O)CCc2c(C)noc2C)c1", + "CC(C)c1nnc(C2CCN(CC(=O)NCc3ccccc3)CC2)o1", + "CCN(CC)c1ccc(C(=O)N2CCC(c3cc(N)on3)CC2)cc1", + "Cc1cc(N2CCN(C(=O)OC(C)(C)C)CC2)n(-c2ccccc2)n1", + "CCc1nccn1CC1CCN(C(=O)Nc2ccccc2OC)CC1", + "CCCCOc1ccc(NC(=O)NCc2cnn3c2CCCC3)cc1", + "CC(C)(C)OC(=O)N1CCCN(c2[nH]ncc2-c2ccccc2)CC1", + "CCCCOc1ccc(NC(=O)NCc2cc(C3CC3)n(C)n2)cc1", + "CN(C)CCOc1ccc(NC(=O)c2n[nH]c3c2CCCCC3)cc1", + "CC(CNC(=O)c1ccc2c(c1)NC(=O)CCN2C)N1CCCCC1=O", + "CCOc1ccccc1C(=O)N1CCN(Cc2nc(C(C)C)no2)CC1", + "COCc1cc(=O)n(Cc2ncc(C)c(OC)c2C)c(N2CCCC2)n1", + "CCOc1nn(CC)cc1C(=O)N1CCN(c2ccccc2OC)CC1", + "Cc1cccnc1OC1CCN(S(=O)(=O)c2c3c(nn2C)CCCC3)CC1", + "COc1cc2nc(C)sc2cc1NC(=O)N1CCCC1CN1CCOCC1", + "CCNS(=O)(=O)c1ccc(C)c(C(=O)N2CCCCC2c2ccnn2C)c1", + "Cn1cnc(S(=O)(=O)N2CCCN(C(=O)CCCc3ccccc3)CC2)c1", + "CCCCOc1ccc(S(=O)(=O)N2CCN(c3ncncc3C)CC2)cc1", + "Cc1csc(-c2cc(S(=O)(=O)NC3CCCC3)cn2CC(=O)N2CCCC2)n1", + "CCOc1ccc(CNC(=O)N2CCCC(c3nc(C)no3)C2)cc1OC", + "COc1ccccc1N1CCC(NC(=O)CN2C(=O)NC(C)(C)C2=O)CC1", + "CCOC(=O)C1CCCN(c2c(CC)cnc3c2c(=O)n(C)c(=O)n3C)C1", + "O=C(C1CC(=O)N(C2CCOCC2)C1)N1CCCC(Oc2cnccn2)C1", + "COc1ccc(C)c2sc(N3CCN(C(=O)C4CCCN4S(C)(=O)=O)CC3)nc12", + "Cc1nc2ccc(C(=O)NC3CCN(C4CCN(C)CC4)C3)cc2s1", + "CC(C)N1CCN(C2CCN(C(=O)c3nccc4ccsc34)C2)CC1", + "O=C(Nc1cccc(Cn2cncn2)c1)N1CCCC(N2CCCC2)C1", + "Cc1cc(C)n(-c2cncc(N3CCC(C(=O)N4CCCC4)CC3)n2)n1", + "CCc1cc(NC2CCN(CC(=O)NC)CC2)nc(-c2ccncc2)n1", + "CCCn1cnc2c(NCc3ccccc3)nc(N[C@H](CC)CO)nc21", + "CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1", + "O=C(CN1CCN(Cc2nc(-c3ccccn3)no2)CC1)N1CCCCC1", + "Cc1nn(C)c(C)c1CC(=O)N[C@@H]1CC(=O)N(C2CC2)[C@H]1c1ccnn1C", + "Cc1nc2ccccc2n1CCNC(=O)N1CCC(N2CCNC2=O)CC1", + "CCN1CCN(C2CCN(C(=O)Nc3ccc(C)c4cn[nH]c34)CC2)C1=O", + "O=C(NC1CCOCC1)N1CCC(c2nnc3ccc(C4CC4)nn23)CC1", + "COc1ccc(NC(=O)c2cnc(N3CCN(C(C)C)CC3)nc2N)cc1", + "Cc1ccc(C)c(Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c1", + "Cc1cccc(Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c1C", + "Cc1cc(C)cc(Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c1", + "CC(C)(C)OC(=O)N1CCN(c2cccc(-n3cc(C4CC4)nn3)n2)CC1", + "Cc1cn2nc(OCC3CCN(Cc4nc(C(C)C)no4)CC3)ccc2n1", + "COCCCn1c(C(=O)NCCCn2ccnc2)cc2c(=O)n(C)c(=O)n(C)c21", + "Cc1nc(N2CCN(c3ncnc4ncn(C)c34)CC2)cc(C(C)(C)C)n1", + "O=C(CC1(Cn2cnnn2)CCCCC1)NCCCc1nnc2ccccn12", + "S=C(NCc1ccccc1)NNc1nc(N2CCCC2)nc(N2CCCC2)n1", + "CCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21", + "C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C)C(=O)CC[C@@H]12", + "CS/C=C/C(=O)O[C@@H]1CCC2=CC(=O)C(=C(C)C)C[C@]2(C)[C@H]1C", + "CN1CCN(CC#CCOC2CCN(c3ccncc3Br)CC2)CC1", + "CN(C)CC1CCN(C(=O)NC[C@@H]2C[C@H]2c2ccc(Cl)cc2Cl)CC1", + "CC1(C)CCC(CN2CCNCC2)=C(c2ccc(Cl)cc2)C1", + "CC(C)(Oc1ccc(Cl)cc1)C(=O)NCC1(N2CCOCC2)CCC1", + "COC(=O)C(CCSC)NC(=O)C(CC(C)C)NC(=O)c1ccc(Cl)cc1", + "COC(=O)CC(NC(=O)[C@@H](NC(=O)OC(C)C)C(C)C)c1ccc(Cl)cc1", + "COC(=O)C[C@H](NC(=O)[C@@H](NC(=O)OC(C)C)C(C)C)c1ccc(Cl)cc1", + "COc1ccc(Cl)cc1N1CCC(NC(=O)N2CCC(CC(N)=O)CC2)C1", + "CCC(C)C(O)C(C)(O)/C=C/C1=CC2=C(Cl)C(=O)C(C)(O)C(O)C2CO1", + "CCC[C@H](N[C@H]1CCc2cc(F)cc(F)c2C1)C(=O)OC(C)(C)C", + "CN(CC1CCN(C(=O)NCC2CCCO2)CC1)c1cc(C(F)(F)F)ccn1", + "CC(C)C(=O)NC1CCCN(C(=O)C(C)(C)c2ccccc2F)C1", + "CC1CCC(NC(=O)CN2CCN(C(=O)c3cc(F)c[nH]c3=O)CC2)CC1", + "NC(=O)c1ccc(F)c(NC(=O)NCC2(N3CCOCC3)CCCCC2)c1", + "CC(C)C(=O)NCCNC(=O)C1CCCN(C(=O)Nc2ccccc2F)C1", + "COc1cc2c(cc1OC)CCN(Cc1cnn(C(C)C)c1)CC2", + "CCCC(=O)N1CCCC(C(=O)N2CCCC2c2ccncc2)C1", + "CCc1ccccc1C(=O)NC1CCN(C2CCN(C)C2=O)CC1", + "NC(=O)N1CCCC(C(=O)N2CCCC(c3ccccc3)CC2)C1", + "O=C(CC1CCN(C(=O)NCc2ccccc2)CC1)N1CCCC1", + "O=C(c1cncc(C(=O)N2CCCCCC2)c1)N1CCCCCC1", + "CCC(CNC(=O)[C@H]1CCCC(=O)N1)N1CCc2ccccc2C1", + "O=C(c1ccc(CN2CCOCC2)cc1)N1CCN(C2CC2)CC1", + "COc1cc2c(cc1OCCCN1CCCC1)N=C(N)C21CCC1", + "Cc1cccc(OCC2CCCN(C3CCN(C4CC4)C3=O)C2)n1", + "Cc1ccc(C(=O)N2CCC(C(N)=O)(N3CCCCC3)CC2)cc1", + "COCCn1cc(NC(=O)NC2CCCCC2C)c2ccccc21", + "CCOc1ccc(NC(=O)N2CC(N3CC4CCCC4C3)C2)cc1", + "CC(C)C[C@@H]1COC(c2cccc(C3=N[C@H](CC(C)C)CO3)n2)=N1", + "Cc1cc(OCC2CCN(C3CCN(C4CC4)C3=O)CC2)ccn1", + "CC(C)(C)c1ccc(OCC2CCN(C(=O)C3CC=CC3)C2)nn1", + "Cc1[nH]c2ccc(N(C)C)cc2c(=O)c1CN1CC(C)OC(C)C1", + "O=C(Nc1cccc(C(=O)N2CCCCC2)c1)NC1CCCCC1", + "CCCCN1N=C(C(=O)N2CCCCCC2)S(=O)(=O)c2ccc(C)cc21", + "CCN(CC)C(=O)CSc1nc2sc3c(c2c(=O)n1CCCOC)CCC3", + "CCOc1ccccc1C(=O)N(C)Cc1nc(C(C)OCC(C)C)no1", + "CCOc1cc(NC(=O)N2CCC(NC(=O)C3CC3)CC2)ccc1OC", + "CC(C(=O)NC1CCN(CC(=O)N(C)C)CC1)c1ccc2c(c1)OCO2", + "CC(C)[C@H](O)C(=O)N[C@@H](C)C(=O)N[C@@H]1C(=O)N(C)CCc2ccccc21", + "Cc1ccc(CNC(=O)CN2CCOC(C(=O)N3CCOCC3)C2)cc1", + "C[C@]12CN(C(=O)COC3CCCC3)C[C@H]1CN(S(=O)(=O)c1cccnc1)C2", + "CNC(=O)CS(=O)(=O)c1cn(CC(=O)N(C(C)C)C(C)C)c2ccccc12", + "CCCN(CCC)C(=O)Cn1cnc2sc(C(=O)OC(C)C)c(C)c2c1=O", + "CCCCS(=O)(=O)N1CCC2(CC1)NC(=O)N(CCOc1ccccc1)C2=O", + "CCN(CC)C(=O)C1CCCN1S(=O)(=O)c1cc2c(cc1C)NC(=O)C(C)O2", + "CN(CCOc1ccc(NS(C)(=O)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1", + "COCCN1CCC(NCc2ccc(-c3scnc3C)cc2)CC1", + "CC(C)(C)CC(C)(C)NC(=O)CSc1ncc(-c2ccccc2)[nH]1", + "CCSC1=NC2(CCNCC2)N=C1c1ccc(C(C)(C)C)cc1", + "Cc1ccc(CNc2nccc(C(C)(C)C)n2)c(N2CCCC2)n1", + "Cc1ccccc1N1CCN(CCc2nnc3n2CCCC3)CC1", + "CC(C)(C)c1cn(C2CC3CCC(C2)N3Cc2ccccn2)nn1", + "Cc1cc(N(C)C)nc(N2CCN(C(C)c3ccccc3)CC2)n1", + "CC(C)N(C)CC1CCN(C(=O)c2n[nH]nc2-c2ccccc2)CC1", + "CC1(C)CN(C(=O)NCc2ccccc2Cn2cccn2)CCCN1", + "Cc1cc(C)c2c(c1)CN(C(=O)NCc1ncnn1C(C)(C)C)CC2", + "CC(c1nnnn1C1CCCCC1)N1CCOC(c2ccccc2)C1", + "CCc1c(NC(=O)N[C@H]2CCCc3cccnc32)cnn1CC(C)C", + "CC(C)n1ccc(CC(=O)N2CCc3nc(C(C)(C)C)ncc3C2)n1", + "CCc1nc2cc(N3CCCC(C(=O)N(C)C)C3)cnc2nc1CC", + "Cn1nc2c(c1CN1CCC(COc3cnccn3)CC1)CCCC2", + "CCc1cnc(N2CCC(COc3ccc(C(C)(C)C)nn3)C2)nc1", + "O=C(CCC1CCCC1)N1CCCN(c2nnc3ccccn23)CC1", + "CCN(CC)C(=O)c1nc(N2CCCCC2)c2c(C)cc(C)nc2n1", + "COC1(C)CC(N(C)C(=O)NCc2ncnn2-c2ccccc2)C1(C)C", + "O=C(CCc1n[nH]c2c1CCCC2)N[C@@H]1CC(Cn2cccn2)C[C@H]1O", + "CCc1nc(C#N)cc(N2CCC([C@@H]3CC[C@H](C(=O)N(C)C)O3)CC2)n1", + "COCCn1ccc(NC(=O)N(C)C2CCCN(c3ccccc3)C2)n1", + "CC(C(=O)N1CCC(COc2ccc(C(C)(C)C)nn2)C1)n1cccn1", + "Cc1nc(-c2ccn(C)n2)sc1CC(=O)N1CCC(N2CCOCC2)CC1", + "COCc1cnc(OC)c(CN[C@@H]2CCN(c3cc(=O)n(C)c(=O)n3C)C2)c1", + "COc1cc2nc(N(C)CCCNC(=O)C3CCCO3)nc(N)c2cc1OC", + "CN(Cc1nc(-c2ccc(N3CCSCC3)nc2)no1)C1CCCCC1", + "CSc1nc(C2CC2)cc(N2CCN(Cc3ncoc3C(C)C)CC2)n1", + "COc1nccnc1N(C)CC1CCN(Cc2nc3c(s2)CCC3)CC1", + "CCOc1ccnc(N[C@@H]2CCN(c3nc(C(=O)N(C)C)nc(C)c3C)C2)n1", + "CN(C)c1cc(N2C[C@H](O)C[C@@H]2CNC(=O)C2CC(n3ccnc3)C2)ncn1", + "CCC(Oc1ccccc1)C(=O)NC(C)C1CC2CCC1C2", + "COc1ccccc1C1CCCN1C(=O)CC1(O)CCCCC1", + "CC(C)C1CCC(C(=O)N[C@H](Cc2ccccc2)C(=O)O)CC1", + "COc1cc2c(cc1OC)C1CC(=O)C(CC(C)C)CN1CC2", + "O=C(OCCN1CCOCC1)C1(c2ccccc2)CCCCC1", + "COc1cc2c(cc1OC)[C@H]1CC(=O)[C@H](CC(C)C)CN1CC2", + "CCOC(=O)C12CCC(O)CC1CCN(Cc1ccccc1)C2", + "COc1ccccc1C1(CNC(=O)C2CCCC2)CCOCC1", + "CCCCC1CN2CCc3cc(OC)c(OC)cc3C2CC1=O", + "CCCCC1CCC(C(=O)NCc2ccc3c(c2)OCO3)CC1", + "COc1cc2c(cc1OC)C1C(CC(C)C)C(=O)CCN1CC2", + "O=C(CC1CCCS(=O)(=O)C1)N1CCC(Cc2ccccc2)CC1", + "Cc1cccc(C2(C(=O)N3CCCC(S(C)(=O)=O)C3)CCCC2)c1", + "CCOC(=O)c1c(NC(=O)C2CCCCC2)sc2c1CCC(C)C2", + "CC1(CO)CCCN(C(=O)c2ccc(OC3CCOCC3)cc2)C1", + "COc1cc(/C=C/C(=O)N2CCCCCCC2)cc(OC)c1OC", + "CC(C)C[C@H](NC(=O)Cc1ccc2c(c1)CCC(C)(C)O2)C(=O)O", + "CC[C@@H](C)[C@H](NC(=O)Cc1ccc2c(c1)CCC(C)(C)O2)C(=O)O", + "CCOC(=O)CCC(=O)NCC1(c2ccc(OC)cc2)CCCC1", + "CCOC1CC2(CCN(S(=O)(=O)CCc3ccc4c(c3)CCO4)C2)C1", + "CC[C@H](C(=O)N1CCCC[C@H]1C(=O)O)c1cc(OC)c(OC)c(OC)c1", + "CC(C)(C)[Si](OCCCN)(c1ccccc1)c1ccccc1", + "Cn1c(CCCCCCC(=O)NO)nc2cc(N(CCCl)CCCl)ccc21", + "O=S(=O)(Cc1c(F)cccc1Cl)N1CCC(CN2CCCCCC2)CC1", + "O=c1cc(CN2CCCCCC2)oc(CN2CCN(CC(F)(F)F)CC2)c1O", + "CC(NC(=O)CN1CCC(Cc2cccc(F)c2)CC1)C(=O)N(C)C", + "CC(CN1CCOCC1)NC(=O)N1CCCC1Cc1ccc(F)cc1", + "COc1ccccc1C(CNC(=O)N1CCC(F)(CO)C1)N1CCCC1", + "CN(C)CCCn1c2c(c3ccccc31)CCCCCC2", + "CCN(CC)C(C)C(=O)Nc1c2c(cc3c1CCC3)CCC2", + "O=C(CCN1CCCCC1)Nc1ccc(C2CCCC2)cc1", + "CCCC(CCC)C(=O)NCCc1c[nH]c2ccc(C)cc12", + "O=C(CCC1CCCCC1)Nc1cccc(N2CCCC2)c1", + "CC(C)(C)C(=O)NCCC(=O)N1CCCC1Cc1ccccc1", + "COC1CCCC1C(=O)N1CCC(CN)(c2ccccc2)CC1", + "O=C(CCC1CCNC1)N1CCC(COCc2ccccc2)C1", + "CC(C)CC(C)C(=O)N[C@H]1CCN(C(=O)C2C=CC=CC=C2)C1", + "O=C(c1cc(C2CC2)on1)N(C1CCCCC1)C1CCCCC1", + "CC(C)C[C@H](NC(=O)Cc1ccccc1)C(=O)N1CCCCC1", + "CCC(C(=O)N1CCCN(C2CCOC2)CC1)c1ccccc1", + "CN(CCCO)C1CCN(C(=O)C2(O)Cc3ccccc3C2)CC1", + "CCC(NC(=O)N1CC2COCC(C1)O2)c1ccc(C(C)C)cc1", + "O=C(NC1CCC2CCCCC2C1)c1coc(C2CCOCC2)n1", + "COc1cccc(C2CCN(C(=O)NC3CCC(O)CC3)CC2)c1", + "COc1cc(CNC(=O)NC2CCCC23CCOCC3)ccc1C", + "CC1(C)CC(NC(=O)N2CCC(c3ccc(O)cc3)CC2)CCO1", + "CC(C)Oc1ccc(C(=O)N2CCCN(C3CCOC3)CC2)cc1", + "CC(C)(C)c1ccc(OCC(=O)NNC(=O)C2CCCCC2)cc1", + "CC(C)C(NC(=O)OCc1ccccc1)C(=O)NC1CCCCC1", + "CCS(=O)(=O)c1ccc(C(=O)N2CCCC2CN2CCCCC2)cc1", + "CS(=O)(=O)N1CCC[C@@H]1CNC(=O)C1CCC(c2ccccc2)CC1", + "CC1CCCCN1C(=O)c1ccc(S(=O)(=O)N2CCCCC2C)cc1", + "COC(=O)N1CCC(CNC(=O)Cc2ccc(SC(C)C)cc2)CC1", + "COc1ccc(CC(=O)N2CCCN(C3CCSC3)CC2)cc1OC", + "CS(=O)(=O)c1ccc(CCC(=O)N2CCCN(C3CCSC3)CC2)cc1", + "CS(=O)(=O)c1ccc(CNC(=O)N2CCC(C3CCOCC3)CC2)cc1", + "CC(=O)Nc1cc(S(=O)(=O)N2CCCC(CC3CCOC3)C2)ccc1C", + "COC(=O)C(CC(C)C)NC(=O)CCNC(=O)c1ccc(OC)c(OC)c1", + "CN(C(=S)NC(=O)c1ccc(C(C)(C)C)cc1)C1CCCCC1", + "CC(c1nc(C(C)(C)C)no1)N1C[C@@H](CN)[C@H](c2ccccc2)C1", + "O=C(CN1CCCC1c1ccn[nH]1)NC1C2CC3CC(C2)CC1C3", + "CCn1c(Cc2ccccc2C)nnc1N1CCCC(C)(OC)C1", + "O=C(C1CCCCC1)N1CCC(N(c2ccncn2)C2CC2)CC1", + "COc1cccc2c1CN(C(=O)NC1CCN(CC(=O)N(C)C)CC1)C2", + "COc1ccnc(N2CCN(C(=O)C3CC(=O)N(CC(C)C)C3)CC2)c1", + "COCCn1nc2c(c1C(=O)NCCc1nc(C)oc1C)C[C@H](C)O[C@@H]2C", + "CC1CN(CC2CCCN2C(=O)CNC(=O)c2ncccc2O)CC(C)O1", + "CCOC(=O)N1CCN(C(=O)CCc2ccnc(N3CCOCC3)c2)CC1", + "CN1c2ccccc2N(CCNC(=O)C2CCCN2C(=O)OC(C)(C)C)S1(=O)=O", + "CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CSC(=NC(C)C)NC(C)C)[C@H]2SC1", + "Cc1ncnc(N2CC3CN(C(=O)CSC4CCCC4)CC3C2)c1C", + "CC(C)N1CCN(C2CCN(C(=O)Nc3cnn4ccccc34)C2)CC1", + "CCOc1ccc(Nc2nc(N)nc(CN3CC(C)CC(C)C3)n2)cc1", + "O=C(Nc1cnc(N2CCNCC2)nc1)C1CC(=O)N(C2CCCCC2)C1", + "CC(NC(=O)NC(c1nccn1C)c1nccn1C)[C@@H]1C[C@H](C(=O)O)C1(C)C", + "CC(C)n1c(N2CCN(C(=O)c3ccnn3C)CC2)cc(=O)n(C(C)C)c1=O", + "Cc1cc(C)n(-c2cc(OCC3CCN(S(=O)(=O)N4CCCC4)CC3)ncn2)n1", + "CSc1nc(C)c(C)c(N2CCN(Cc3c4c(nn3C)CCC4)CC2)n1", + "CCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(OCCN(C)C)nc3)c2n1", + "CCC(C)C(O)C(C)(O)/C=C/C1=CC2=CC(=O)C(C)(O)C(O)C2CO1", + "CCCCCn1c(CCCNC(=O)C(C)C)nc2ccccc21", + "Cc1cccc(N2CCN(C(=O)N3CCC(C)CC3)CC2)c1C", + "CC(C)(C)C(=O)NCCc1nc(C23CC4CC(CC(C4)C2)C3)no1", + "O=C(CC1CCCC1)NC1CCC(c2nc(CC3CC3)no2)CC1", + "CCCN1CCC(CNC(=O)NC(C)C2COc3ccccc32)C1", + "CC(C)Oc1cccc(CNC(=O)CNC2CCNC23CCC3)c1", + "CCOCc1ccc(CNC(=O)CNC2CCNC23CCC3)cc1", + "COc1cccc(N2CCN(C(=O)CCC3CCNCC3)CC2)c1", + "Cc1cc(C2CCCN2CC(=O)N2CCCC3CCCCC32)no1", + "CC(C)c1ccc(NC(=O)CCC(=O)NCCN2CCCC2)cc1", + "O=c1cc(C2CC2)ncn1CC1CCN(CC2CCOCC2)CC1", + "CCN(CC)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCCCC1", + "Cc1cnccc1OCC1CCN(C(=O)NC2CCCCC2)CC1", + "Cc1ncn(CC2CCN(C(=O)CC3CCCC3)CC2)c(=O)c1C", + "Cc1ccc(CNC(=O)CN2CCN(CC(O)C3CC3)CC2)cc1", + "CCN(CC)C(=O)CN1CCCN(C(=O)c2ccccc2OC)CC1", + "Cc1ccc(CNC(=O)NC2CCC3(CCOCC3)CC2)c(=O)n1C", + "CC(C)(O)CN1CCN(C(=O)c2ccccc2N2CCOCC2)CC1", + "CC(NC(=O)OC(C)(C)C)C1CCC(C(=O)Nc2ccncc2)CC1", + "CCOc1ccccc1NC(=O)N1CCC(N2CCC(OC)C2)CC1", + "CC(NC(=O)c1ccoc1)C(=O)NCC1(N2CCOCC2)CCCCC1", + "CCS(=O)(=O)Nc1ccc(NC(=O)NC2C(C)C(OC)C23CCC3)cc1C", + "Cc1ccc(NC(=O)NCC2CCN(C3CCSC3)CC2)cc1C", + "Cc1cc(N2CCC(CNC(=O)CSC3CCCC3)CC2)ccn1", + "Cc1c(C(=O)NC23CC4CC(CC(C4)C2)C3)nnn1C1CCNCC1", + "CCC(CC)n1nc(C)cc1C(=O)N(C)C1CCCc2c1cnn2C", + "O=C(C1CCN(c2cc(N3CCCCC3)ncn2)CC1)N1CCCC1", + "O=C1NCCCN1C1CCN(c2cncc(OC3CCCCC3)n2)CC1", + "O=C(Cc1n[nH]c2c1CCCC2)NC1CCCN(C(=O)N2CCCC2)C1", + "Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NCC(C)N1CCN(C)CC1", + "CCN1CCC2CCC(C1)N2C(=O)Nc1ccc(N2CCOCC2)cn1", + "Cc1noc(C2CCN(C(=O)C3CCN(C(=O)N4CCCC4)CC3)CC2)n1", + "COCCn1nc(C)c(CN(C)C(=O)c2n[nH]c3c2C[C@H](C)O[C@@H]3C)c1C", + "Cn1nc(N2CCC(OC(=O)N3CCN(C4CCC4)CC3)CC2)ccc1=O", + "CCNc1cc(C)nc(N2CCN(c3ccc(C(C)(C)C)nn3)CC2)n1", + "Cc1cc(C)n(Cc2nnc(N3CCC(N4CCCCC4=O)CC3)n2C)n1", + "CCc1noc(CN(C)C(=O)c2nc(C)c(C)c(N3CC[C@@H](N(C)C)C3)n2)n1", + "OC(CCN1CCCC1)(c1ccccc1)C1CCCCC1", + "C=CCc1ccccc1OCC(O)CN1C(C)CCCC1C", + "CC1CCC(C(C)C)C(OC(=O)NC(C)c2ccccc2)C1", + "Cc1cc(C2OCCO2)c(C)cc1CNC1CCOC(C)(C)C1", + "COCC(CC(C)C)NCC1CCCc2ccc(C(=O)O)cc21", + "COc1cc2c(cc1OC)[C@H]1C[C@@H](O)[C@H](CC(C)C)CN1CC2", + "CCC(=O)c1ccc(OCC(O)CNC2CCCCCC2)cc1", + "COCCN(CC1(C)CCOCC1)C(=O)C(C)Oc1ccccc1", + "Cc1cn(C2CCCCC2)nc1NC(=O)NC(C)C1CCC(F)(F)CC1", + "CCCCCCCOc1ccc(CCC(N)(CO)CO)cc1C(F)(F)F", + "CN1CCN(C(CNC(=O)CC(C)(C)C)c2ccc(F)cc2)CC1", + "CC(C)(C)n1cc(CN(Cc2cn(CC(=O)O)nn2)Cc2cn(C(C)(C)C)nn2)nn1", + "COc1ccc(C)cc1C(C)NC(=O)C(N)CC1CCCCC1", + "CC(C)Cc1ccc(C(C)C(=O)NCCN2CCOCC2)cc1", + "OCCN1CCN(CC(O)c2ccc(C3CCCC3)cc2)CC1", + "COc1ccc(CNC(=O)N2CCCCC2CSC(C)(C)C)cc1", + "CCOc1ccc(CC(=O)NCC2CCN(CCOC)CC2)cc1", + "CCCCOc1ccc(CNC(=O)NC2CCCCC2)cc1OC", + "Cc1cc(C)c(S(=O)(=O)NCC2(N3CCOCC3)CCSCC2)cc1C", + "CN(C)c1cccc(C(=O)N2CCCCC2CSC(C)(C)C)c1", + "CSc1ncc(C)c(OCC2CCN(C3CCN(C(C)C)C3=O)CC2)n1", + "CNC1CCCN(C(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCCC2)C1", + "COCC1(c2noc(C3CCN(C(=O)N4CCCC4)CC3)n2)CCOCC1", + "CCC(=O)N1C[C@H]2OC(=O)N(C3CCN(CC(=O)N(C)C4CC4)CC3)[C@H]2C1", + "Cc1cc(OC2CCN(C(=O)C(C)NC(=O)OC(C)(C)C)CC2)nc(C)n1", + "CC(C)OC(=O)OCOP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)OCOC(=O)OC(C)C", + "Cc1cc(N2CCC(C)CC2)n2nc(CN3CCCC(C)C3)nc2n1", + "CN(C1CN(c2ccc3nnc(C(C)(C)C)n3n2)C1)S(=O)(=O)C1CCCCC1", + "Cc1cc(N2CCCC(NC(=O)N(C)Cc3cnc(N(C)C)nc3)C2)n(C)n1", + "COC1=C(OC)C(=O)C(CCCCCCCCCCO)=C(C)C1=O", + "CC1=CC(=O)CC(C)(C)[C@H]1/C=C/C(CO)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O", + "CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/C(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O", + "CC1=CC(=O)CC(C)(CO)C1(O)/C=C/C(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O", + "CC(C)Oc1ccc(C(C)NC(=O)N2CCN(C(C)C)CC2)cc1", + "Cn1cccc1C1CCCCCN1C(=O)CNC(=O)CC(C)(C)C", + "Cc1cc(C)c(C(=O)NCC2(N3CCCCC3)CCN(C)CC2)o1", + "CC(C)CCn1ncc(NC(=O)C2CC23CCOCC3)c1C(C)C", + "CC(C)(C)c1ccc(OCC2CCN(CC3CCOC3)CC2)nn1", + "CC(C)(C)NC(=O)COc1ccc(CNCC2CCNCC2)cc1", + "CC(C)c1noc(C2(NC(=O)CCC3CCCC3)CCCCC2)n1", + "CC(C)(CNC(=O)NC1CCN(C(=O)C2CC2)CC1)C1=CCOCC1", + "CC1CC(C)(C)CC2(C1)NC(=O)N(CC(=O)NC(C)(CO)C1CC1)C2=O", + "Cc1ccc(S(=O)(=O)NC(C(=O)NCC2(C)CCN(C)CC2)C(C)O)cc1", + "CC(C)[C@@H]1C(=O)N(S(C)(=O)=O)[C@@H]2CCN(C(=O)/C=C/CN3CCCCC3)[C@H]21", + "CN(C)c1cc(N(C2CC2)C2CCN(C(=O)C(C)(C)C)CC2)ncn1", + "CN1CCC(N2CCC(CCNC(=O)c3ccc(C(N)=O)[nH]3)CC2)CC1", + "O=C(NC1CCOC2(CCCCC2)C1)N1CCCC(Cn2ccnn2)C1", + "COCCN1CCC(NC(=O)N2CCc3cnc(C(C)C)nc3C2)CC1", + "CC(C)CC(=O)Nc1n[nH]c2c1CN(C(=O)C1CCN(C)CC1)C2(C)C", + "CNC(=O)c1nc(C)c(C)c(N2CC[C@@H](NCC3(OC)CCOCC3)C2)n1", + "CCCN1CCC2(CC1)NC(=O)N(CC(=O)N1CCN(C(=O)OCC)CC1)C2=O", + "Cc1nnc(N2CCC(OCC#CCN3CCN(C(C)C)CC3)CC2)s1", + "CC(C)Nc1nc(N2CCN(C3CCCCC3)CC2)nc2c1cnn2C", + "CC(C)[Si](OC1CCCC(=O)c2cccnc21)(C(C)C)C(C)C", + "COc1cc(CNC(=O)CCCCCCCC(C)C)ccc1O", + "C[C@H]1[C@H](N2CCS(=O)(=O)CC2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3", + "CC(C)(C)c1ccccc1OCCCCCN1CCNCC1", + "Cc1ccc(C)c(OCCCCCN2CCN(C)CC2)c1C", + "CCC[C@H](N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21)C(=O)OCC", + "CC1CC(C)CN(C(C)(C)CNC(=O)NCCc2ccccn2)C1", + "Cc1cc(N2CCC(C)(O)CC2)nc(C(C)N2CCC(C)(O)CC2)n1", + "CC(C)Cn1c([C@H]2CCCO2)nnc1N1CC(C)OC2(CCOCC2)C1", + "CC(C)c1nccn1CC1CCN(C(=O)C2CCN(S(C)(=O)=O)CC2)CC1", + "CC(C)CCNC(=O)Cn1c(NCCC(C)C)nc2c1c(=O)n(C)c(=O)n2C", + "CN(C)CCCN(CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O", + "COC(=O)C(CO)C(O)CCCCC(C)C/C(C)=C/C(C)=C/C(=O)O", + "CC1=CC(=O)CC(C)(C)C1CCC(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O", + "CC1=C(CCC(C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)CCC1=O", + "CC1=CC(=O)CC(C)(C)[C@@]1(O)CC[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O", + "CC1(C)CC(NC(=O)C23CCC(C)(C2Br)C3(C)C)CC(C)(C)N1", + "CC(C)CC1NC(=O)C(C)NC(=O)C(CC(C)C)OC(=O)CCCNC1=O", + "Cc1cc(NC(=O)CN2CCCC(CN3CCCCCC3)C2)n(C)n1", + "CC(C)(C)c1nnc(CNC(=O)NCC2(N3CCOCC3)CCCCC2)s1", + "CC(C)N1CCN(C2CCN(C(=O)NC3CCc4ncnn4C3)CC2)CC1", + "CCCCCCCCc1ccc(CCC(N)(CO)CO)cc1", + "CC(C)(C)CCC1(O)CC(C(=O)N2CCOC3(CCS(=N)(=O)CC3)C2)C1", + "CN1C2CCC1CN(C(=O)C(=O)NCC(C)(C)N1CCCCC1)CC2", + "C1CCC(C(CC2CCCCN2)C2CCCCC2)CC1", + "CC1CN(C)CCN1CC1CCN(C(=O)CC2CCCC2)CC1", + "CC1CCCC(NC(=O)CN2CCN(CCC3CCOC3)CC2)C1", + "CCCCC[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)N1CCC[C@H]1CO)C(C)C", + "CCN(CC)CCOC(=O)C1(C2CCCCC2)CCCCC1", + "O=C(O)CCCCCCCCCCCNC(=O)NC1CCCCC1", + "CC(CNC(=O)NCC1(N2CCOCC2)CCCCC1)N1CCOCC1", + "CCC(CCO[C@@H]1O[C@H](CO[C@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O", + "CC(C)(CCCCCC(O)CCCCCC(C)(C)C(=O)O)C(=O)O", + "CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3OC(CN)=CC[C@H]3N)[C@@H](N)C[C@H]2N)OC[C@]1(C)O", + "CCCCCCCCCCCCNC(=O)NC1CCCCC1", + "CC(C)(C)C1CCC(OCC(O)CN2CCN(CCO)CC2)CC1", + "CCCCCCCCCCCCCCCC(=O)NC(C)C", + "O=c1ncn2nc(Sc3ccc(F)cc3F)ccc2c1-c1c(Cl)cccc1Cl", + "O=C(Nc1ccc2c(=O)c3cccc(Cl)c3oc2c1)c1cccc(F)c1", + "O=C(Oc1c(-c2ccco2)oc2ccccc2c1=O)c1ccccc1I", + "N=C1/C(=C\\c2coc3ccccc3c2=O)C(=O)N=C2SC(c3ccncc3)=NN12", + "N#Cc1c2nc3ccccc3nc2n2ccc(NC(=O)c3cccs3)cc12", + "O=C(Oc1cccc(NC2=NS(=O)(=O)c3ccccc32)c1)c1ccc(Cl)cc1Cl", + "O=c1[nH]c(-c2ccnc(-n3cccn3)c2)nc2cc(-c3ccc(F)cc3)sc12", + "O=C(O)c1cc(-c2cc(C(=O)O)c3ccccc3n2)nc2ccccc12", + "N#Cc1c(-c2ccc3c(c2)OCO3)c2c([nH]c1=O)-c1ccccc1OC2", + "O=C(Oc1ccccc1)c1cc2c(ccc3ccccc32)oc1=O", + "O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccccc21", + "O=C1OC2(c3ccccc31)c1ccc(O)c(O)c1Oc1c2ccc(O)c1O", + "CS(=O)(=O)Nc1ccc2oc3c(OC(F)F)ccc(C(=O)Nc4c(Cl)cncc4Cl)c3c2c1", + "COc1ncc(-c2ccc3ncc(Cl)c(=O)n3c2)cc1NS(=O)(=O)c1ccc(F)cc1F", + "CN1C(=O)c2cccnc2Sc2cc(NC(=O)c3c(F)cccc3Cl)ccc21", + "O=C(Cn1cnc2scc(-c3ccccc3Cl)c2c1=O)c1ccccc1", + "Fc1ccc(-c2nc(-c3ccccc3F)[nH]c2-c2ccncc2)cc1", + "O=C(Cc1nnc(-c2ccc3ncccc3c2)o1)Nc1ccc(OC(F)(F)F)cc1", + "O=C1C(=O)N(c2nccs2)C(c2ccccc2F)C1=C(O)c1ccccc1", + "O=C(Nc1cccc(-c2nc(-c3cccnc3)no2)c1)c1ccc(F)cc1", + "Cc1ccc(-c2c(C#N)c(N)n3c(nc4ccccc43)c2C#N)cc1", + "N#Cc1ccc(-c2cnc3[nH]cc(NC(=O)c4cccnc4)c3c2)cc1", + "Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21", + "Nc1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21", + "O=C1NCc2c1cc1ccc3c(c1c2-c1ccc2c(c1)OCO2)OCO3", + "Cn1c(=O)c2c3c(ccc2c2ccc4cc5c(cc4c21)OCO5)OCO3", + "Fc1ccc(-c2nc3cnc(Br)cn3c2Nc2ccc3c(c2)OCCO3)cc1", + "Cn1c(=O)[nH]c(=O)c2c1n1c(-c3ccc(Br)cc3)nnc1n2Cc1ccc(F)cc1", + "Cc1cc(NC(=O)CN2C(=O)c3ccccc3C2=O)c2cc(Br)ccc2n1", + "CS(=O)(=O)Nc1cc(-c2ccc3ncnc(Nc4ccc(F)c(Cl)c4)c3c2)cnc1Cl", + "COCCn1c(-c2ccc(Cl)cc2Cl)nc2oc3ccccc3c(=O)c2c1=O", + "Clc1cccc(Nc2nnc(-c3ccccc3)c3ccccc23)c1", + "Oc1cc(-c2nc(-c3ccccc3)[nH]c2-c2ccncc2)ccc1Cl", + "NC(=O)c1ccc2nc(-c3ccc(Oc4ccc(Cl)cc4)cc3)[nH]c2c1", + "COc1ccc(C(=O)N2c3ccccc3Sc3ccc(Cl)cc32)cc1", + "O=C(Nc1ccccc1)c1ccc(NC(=O)c2cc(F)ccc2F)cc1", + "O=C(c1cc2c(F)ccc(F)c2[nH]1)N1Cc2cnn(-c3ccccc3)c2C1", + "Fc1ccc(CNc2ncccc2-c2nc(-c3cccc(F)c3)no2)cc1", + "FC(F)(F)c1ccccc1-c1nc(NCc2cccs2)c2ccccc2n1", + "O=C(CSc1nc2[nH]ncc2c(=O)n1-c1ccccc1)Nc1cccc(C(F)(F)F)c1", + "Cc1ccc(-n2nnnc2-c2cnc(-c3ccc(C(N)=O)cc3)nc2C(F)(F)F)cc1", + "Oc1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1", + "O=C(Cc1coc2ccc3ccccc3c12)Nc1ccccc1F", + "O=C1c2ccccc2C(O)(c2ccccc2)N1c1ccc(I)cc1", + "COC(=O)c1cccc(Oc2ncnc3sc(-c4ccccc4)cc23)c1", + "O=C(Nc1ccc(Oc2ccccc2)cc1)c1cccc([N+](=O)[O-])c1C(=O)O", + "c1ccc(C(=N/N=C2/N=Nc3ccccc32)c2ccccc2)cc1", + "CCc1nc2cc(-c3noc(-c4nccc5ccccc45)n3)ccc2o1", + "Cc1cc(NC(=O)c2cc3ccccc3o2)n(-c2nc3ccccc3s2)n1", + "O=C(O)c1ccccc1C(=O)c1ccc2c3c(cccc13)CC2", + "O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21", + "O=C(O)c1ccccc1C(=O)c1ccc(O)c(-c2ccccc2)c1", + "NCCN1C(=O)c2cccc3c(Sc4ccc(Br)cc4)ccc(c23)C1=O", + "O=C(N/N=C/c1ccc(COc2ccc(Br)cc2)o1)c1ccc2c(c1)OCO2", + "CC(C)(C#N)c1ccc(-n2c(=O)[nH]c3cnc4ccc(Br)cc4c32)cc1", + "COC(=O)c1ccccc1Nc1c(-c2ccccc2)nc2cnc(Br)cn12", + "Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc(N)c1Br", + "Nn1c(SCC(=O)Nc2ccc3ccccc3c2)nnc1-c1ccc(Cl)c(Cl)c1", + "Clc1ccc(C(Cn2ccnc2)OCc2csc3c(Cl)cccc23)c(Cl)c1", + "O=C(Cc1c(F)cccc1F)Nc1cc(OCc2ccc(Cl)cc2)ccn1", + "O=C(c1nn(-c2ccc(F)cc2)ccc1=O)N1CCCc2cc(Cl)ccc21", + "CCn1c(SCC(=O)Nc2ccc(F)c(Cl)c2)nc2c(oc3ccccc32)c1=O", + "Cc1cc(Cl)ccc1NC(=O)CN1C(=O)c2cccc3cccc1c23", + "Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1", + "Clc1ccc(-c2nc(NCc3cccnc3)c3ccccc3n2)cc1", + "O=C1CC(c2cccc(Cl)c2)Cc2c1cnn2-c1nc2ccccc2[nH]1", + "Cc1nc(-c2ccccc2)sc1C(=O)Nc1c(C)nc2ccc(Cl)cn2c1=O", + "COc1ccc(-c2nc3c4cnn(-c5ccccc5Cl)c4ncn3n2)cc1OC", + "CCN1C(=O)c2cc(S(=O)(=O)Nc3cc(F)ccc3F)ccc2Oc2cccnc21", + "NC(=O)C(c1ccccc1)(c1ccc(F)cc1)c1ccc(F)cc1", + "O=C(Nc1c(F)cccc1F)C(c1ccccc1)c1ccccc1", + "COc1ccc2cc(C3SCC(=O)N3c3ccc(F)cc3F)ccc2c1", + "O=C(NC1COc2cc(F)cc(F)c21)c1occc1COc1ccccc1", + "O=C(Cc1cccc(C(F)(F)F)c1)N/N=C/c1cccn1-c1ccc(I)cc1", + "CCOC(=O)c1cnc2ccc(OC(F)(F)F)cc2c1Nc1ccccc1C(=O)O", + "CC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N[C@H]1c1ccc(C#N)nc1", + "CC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N[C@@H]1c1ccc(C#N)nc1", + "Cc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)NCc4ccco4)cc3n2)cc1", + "NC1[C@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)C[C@@H]12", + "COc1ccc2nc(-c3ccc(NS(=O)(=O)c4cccc(C(F)(F)F)c4)cc3)cn2n1", + "CC1(c2ccc(CNC(=O)c3cc4c(C(F)(F)F)cc(=O)[nH]c4o3)cc2)NC(=O)NC1=O", + "CN(C(=O)Cn1cnc2c(nnn2-c2ccc(OC(F)(F)F)cc2)c1=O)c1ccccc1", + "Cn1cc2cc(C(F)(F)c3nnc4ccc(-c5cnn(C6CC6)c5)nn34)c(F)cc2n1", + "O=C(Nc1ccc2c(c1)N(C(=O)c1cccs1)CC2)c1ccc(F)cc1", + "COc1ccc2oc(-c3csc(NC(=O)Cc4ccc(F)cc4)n3)cc2c1", + "COc1ccc(Nc2oc(-c3ccco3)nc2S(=O)(=O)c2ccc(F)cc2)cc1", + "O=C(O)c1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1", + "CC(=O)N(C)c1cc(-c2ccnc3c(C(=O)c4cccs4)cnn23)ccc1F", + "O=C(Cn1nnc2ccccc21)c1ccc(-c2ccccc2)cc1", + "Cc1ccc(-n2c(-c3cccnc3)nc3ccccc3c2=O)cc1", + "N#CCC(=O)c1nn(-c2ccccc2)c2c1CCc1ccccc1-2", + "O=C(N/N=C/c1c[nH]c2ccccc12)c1cccc2ccccc12", + "O=C(NNc1c2ccccc2nc2ccccc12)c1ccc(O)cc1", + "Cc1cccc(-c2nc3cc(NC(=O)c4ccccn4)ccc3o2)c1", + "c1ccc(-c2nc3ccccn3c2Nc2ccc3c(c2)OCO3)cc1", + "O=C(Cc1cccc2ccccc12)Nc1cc(-c2ccccn2)no1", + "O=C(NCc1n[nH]c(=O)c2ccccc12)c1ccc2ccccc2c1", + "O=C(Nc1ccc(N2Cc3ccccc3C2=O)cc1)c1cccnc1", + "c1cnc2nc(-c3ccc(NCc4ccc5c(c4)OCO5)cc3)oc2c1", + "c1coc(CN(Cc2ccco2)c2ncnc3c2oc2ccccc23)c1", + "Nc1c(S(=O)(=O)O)cc(Nc2cccc(S(N)(=O)=O)c2)c2c1C(=O)c1ccccc1C2=O", + "C(=N\\Nc1nc2ccccc2s1)\\c1cccc(Oc2ccccc2)c1", + "Cc1ccc2nc(-c3ccc(NC(=O)c4cccnc4)cc3)sc2c1", + "c1cc(Nc2nc3ccccc3[nH]2)cc(-c2nc3ccccc3[nH]2)c1", + "O=C(Nc1ccccc1)c1cccc(C(=O)Nc2ccc3nncn3c2)c1", + "C#CCNC(=O)c1cc(-c2cccnc2)nc2c1cnn2Cc1ccco1", + "Cn1nccc1-c1ccccc1Oc1ccc(S(=O)(=O)Nc2nccs2)cc1C#N", + "O=C(O)c1ccccc1C(=O)Nc1ccc(-c2ccccc2)cc1", + "O=C1Nc2ccccc2C1(c1ccc(O)cc1)c1ccc(O)cc1", + "O=C(NCc1ccc(-c2ccoc2)o1)c1cccc2ccccc12", + "O=C(CC1(O)C(=O)Nc2ccccc21)c1ccc2ccccc2c1", + "O=C1/C(=C/c2ccc(O)c(Br)c2)CCC/C1=C\\c1ccc(O)c(Br)c1", + "O=C(NCCCn1ccnc1)c1cnn2c(C(F)(F)F)cc(-c3ccc(Br)cc3)nc12", + "Cn1cc(C(=O)N[C@@H]2C[C@H]2c2ccc(Br)c(F)c2)c2ccccc2c1=O", + "O=C(N/N=C/c1ccncc1)c1ccc(COc2ccccc2Br)cc1", + "OC[C@H]1O[C@H](Sc2ccc(Cl)c(Cl)c2)[C@H](O)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O", + "O=C(NCc1ccccn1)c1ccc(COc2cc(Cl)ccc2Cl)cc1", + "O=C(Cc1csc(-c2c(Cl)cccc2Cl)n1)N[C@@H](Cc1ccccc1)C(=O)O", + "O=C(COc1ccc(Cl)cc1)NCCc1csc2nc(-c3ccc(F)cc3)nn12", + "CCOc1ccc(-n2ccn3c(=O)n(Cc4c(F)cccc4Cl)nc3c2=O)cc1", + "COc1ccc(Cl)cc1N1CC(c2nc(-c3ccc4c(c3)OCO4)no2)CC1=O", + "O=C1CCCC2=C1C(c1ccccc1Cl)N1NC(c3ccncc3)=NC1=N2", + "O=C(NCc1cccnc1)c1cccn1Cc1noc(-c2ccc(Cl)cc2)n1", + "CCOC(=O)c1cnc2cc(Cl)ccc2c1Sc1nnc(-c2ccncc2)n1C", + "CNC(=O)c1cc(COc2nnc(Nc3ccc(Cl)cc3)c3ccoc23)ccn1", + "CN(CC(=O)O)c1ncc(-c2nnnn2-c2ccccc2)c(-c2ccc(Cl)cc2)n1", + "COc1ccc(Cl)cc1NC(=O)c1cc(=O)c(OCc2ccccc2)co1", + "O=C1NCCN(C(=O)c2ccc3cc[nH]c3c2)C1c1ccc(OC(F)(F)F)cc1", + "O=C(COc1ccc(F)cc1)N1CCCC1c1nc(-c2ccc(F)cc2F)no1", + "O=C(c1ccc2c(c1)OCO2)N1CCN(c2nc3c(C(F)(F)F)cccc3s2)CC1", + "Cc1cc(C(=O)N2CCC(F)(c3cccc(C(F)(F)F)c3)C2)nc2[nH]c(=O)[nH]c(=O)c12", + "Cc1ccc(N2C(=O)N(Cc3ccccc3)S(=O)(=O)c3cccnc32)cc1F", + "Cc1ccc(N2C(=O)N(Cc3ccccc3F)S(=O)(=O)c3cccnc32)cc1", + "O=C(Cn1nnc2ccccc21)NCc1ccc(Oc2cccnc2)c(F)c1", + "COc1ccc(C(=O)Nc2ccc(F)c(-n3nnnc3C)c2)c2ccccc12", + "O=C(CCn1ccnn1)Nc1ccc(Oc2ccc(F)cc2)c2ccncc12", + "CCOC(=O)c1nn(-c2ccccc2F)c2nc(Nc3ccccc3)cc(=O)n12", + "CS(=O)(=O)c1cc(CNC(=O)c2cncc3c2cnn3-c2ccc(F)cc2)ccn1", + "O=C(Cc1cccc(F)c1)Nc1ccccc1Oc1ccccc1", + "CC(=O)Nc1ccccc1-c1cccc2c1[nH]c1ccccc12", + "Oc1ccc(-c2nc3ccccc3n2Cc2ccccc2)cc1", + "c1ccc(COc2ccc(-c3nc4ccccc4[nH]3)cc2)cc1", + "CC(C)(Sc1ccncc1-c1ccc(C#N)c2ccccc12)C(=O)O", + "CCOc1ccc(-n2c(-c3cccs3)nc3ccccc3c2=O)cc1", + "Cc1cccc2sc(NC(=O)COc3ccc4ccccc4c3)nc12", + "Cc1ccc2nc(NC(=O)COc3cccc4ccccc34)sc2c1", + "Cc1ccc(OC(=O)c2cc3c(C)nn(-c4ccccc4)c3s2)cc1", + "O=[N+]([O-])c1ccc(Oc2ccc3c(c2)CCC(c2ccccc2)O3)nc1", + "CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1", + "O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)c1cc2ccccc2o1", + "Cc1cc(C)c2oc(-c3cc(NC(=O)c4ccco4)ccc3O)nc2c1", + "Cc1nc2ccccc2c(=O)n1CCOC(=O)c1cc2ccccc2o1", + "COc1ccc2c(=O)c3c(=O)n(-c4ccc(C)cc4)c(C)nc3oc2c1", + "COc1ccccc1NC(=O)c1ccccc1Sc1ccc([N+](=O)[O-])cc1", + "O=S(=O)(c1ccccc1)c1nc(-c2ccco2)oc1NCc1ccccc1", + "O=C(CSc1nccn(-c2ccc3c(c2)OCCO3)c1=O)c1ccccc1", + "CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(O)ccc3nc2-1", + "CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(O)cccc3nc2-1", + "CN1C(=O)c2cccc3c(S(=O)(=O)N(C)c4ccccc4C(=O)O)ccc1c23", + "N#Cc1c(NC(=O)c2cccc3ccccc23)sc2c1CCCC2", + "c1ccc(N2N=C3N(c4ccccc4)C2N3c2ccccc2)cc1", + "CNC(=O)c1ccc(-c2cnc3cnc(-c4ccccc4)cn23)cc1", + "COc1cccc(Nc2cc(C)c(C#N)c3nc4ccccc4n23)c1", + "Cc1c(C(=O)Nc2ccc3ccccc3c2)cnn1-c1ccccn1", + "Cc1ccc(-n2cnc(C(=O)Nc3ccc4ccccc4c3)n2)cc1", + "COc1cccc(-c2cc(-c3ccccc3)nc3ncnc(N)c23)c1", + "CC1=C2C(=NC(=O)C(C#N)C2c2cccc(Oc3ccccc3)c2)NN1", + "O=C1NCc2nc3ccccc3c(=O)n2C1Cc1c[nH]c2ccccc12", + "Cc1cccc(-c2noc(Cn3nc(-c4ccccc4)ccc3=O)n2)c1", + "CCc1nc2cc(-c3noc(Cc4c[nH]c5ccccc45)n3)ccc2o1", + "Cc1cc(NC(=O)c2cc(-c3ccccc3)on2)n(-c2ccccc2)n1", + "CCOC(=O)c1cnc2nc(-c3ccccc3)nn2c1-c1ccccc1", + "O=C(c1cc2ccccc2[nH]1)N1CC(c2nc(-c3ccccc3)no2)C1", + "O=S(=O)(Nc1cc(-c2cccnc2)[nH]n1)c1cccc(-c2ccccc2)c1", + "Nc1ccc(S(=O)(=O)c2ccc(Nc3ncnc4ccccc34)cc2)cc1", + "Cn1ccc(C(=O)Nc2nc(-c3ccc(-c4ccccc4)cc3)cs2)n1", + "Cc1ccccc1-n1nc2c(c1NC(=O)c1nc3ccccc3s1)CSC2", + "Cc1nc2ccc(-n3ncc(C(=O)c4cc5ccccc5[nH]4)c3N)cc2[nH]1", + "O=c1ccc(-c2ccncc2)nn1C1CN(c2cnc3ccccc3n2)C1", + "N#CC(c1ccnc(NCCc2cccnc2)n1)c1nc2ccccc2s1", + "CC1(C)C=Cc2c(ccc3c(=O)cc(-c4ccccc4)oc23)O1", + "O=c1oc2c(c(O)c1Cc1ccccc1)-c1ccccc1CC2", + "Cc1coc2cc3oc(=O)c(Cc4ccccc4)c(C)c3cc12", + "CC1(C)C=Cc2cc(-c3coc4cc(O)ccc4c3=O)ccc2O1", + "O=C(Oc1ccc2c3c(c(=O)oc2c1)CCCC3)c1ccccc1", + "CC(C)=CCc1cc2c(cc1O)oc(=O)c1c3ccc(O)cc3oc21", + "CC1(C)C=Cc2c(cc3oc(-c4ccc(O)cc4)cc(=O)c3c2O)O1", + "COc1cccc2c1C(=O)c1ccc3c(c1C2=O)C(=O)CC(C)(O)C3", + "Cc1ccc(C(=O)COC(=O)c2cc3ccccc3oc2=O)cc1C", + "CC1(C)C=Cc2c(ccc(-c3coc4cc(O)ccc4c3=O)c2O)O1", + "COc1c(OC(C)=O)cc(OC(C)=O)c2c(=O)cc(-c3ccccc3)oc12", + "COc1ccc(C(=O)Nc2cccnc2)cc1COc1ccccc1Br", + "O=C(COc1ccc2ccccc2c1Br)NC(=S)Nc1cccc(CO)c1", + "COc1ccc(NC(=S)NC(=O)c2cccc3c(Br)cccc23)c(OC)c1", + "COCc1cc(C)nc2sc(C(=O)Nc3cc(Br)cc4cccnc34)c(N)c12", + "COc1ccc(Nc2c(-c3ccccc3O)nc3cnc(Br)cn23)cc1OC", + "COc1ccc(C(=O)Nc2nccnc2C(=O)NCc2ccc(Br)cc2)cc1", + "CC(=O)NC1=NN(C(C)=O)C2(S1)C(=O)N(Cc1ccccc1)c1ccc(Br)cc12", + "COc1ccc(C(=O)CS(=O)(=O)c2ccc(Br)c3ccccc23)cc1OC", + "O=C(Nc1ccc(F)cc1F)N1CCC(n2cnc3cc(Cl)ccc3c2=O)CC1", + "O=C(NC1CCOC1c1ccc(Cl)c(F)c1)C1CC1c1c(F)cccc1F", + "C[C@@H](CO)NC(=O)c1cc(-c2ccc(Cl)cc2)nn(-c2cccc(F)c2)c1=O", + "O=C(CC(c1ccccc1)c1ccccc1)Nc1cccnc1Cl", + "O=C(Cc1csc(-c2ccc(Cl)cc2)n1)N[C@@H](Cc1ccccc1)C(=O)O", + "O=C(Nc1ccc(Cl)c(N2CCCS2(=O)=O)c1)c1cccc2ccccc12", + "COc1cc(Cl)cc2c1OC=CC(C(=O)Nc1ccc(NC(C)=O)cc1)=C2", + "COC(=O)C(Cc1cc(=O)[nH]c2ccccc12)NC(=O)c1ccc(Cl)cc1", + "Cc1nn(Cc2ccccc2)c(=O)c2nn(-c3ccc(Cl)cc3)c(C)c12", + "Cc1c(Cl)ccc2sc(N(Cc3ccccn3)C(=O)CN3C(=O)CCC3=O)nc12", + "COC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C(=O)O)c2C)-n2c(C)nnc21", + "COc1ccc2nc(-c3ccc(OC)c(NS(=O)(=O)c4ccccc4Cl)c3)cn2n1", + "COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc(Cl)cc1-n1cnnn1", + "O=C(c1ccc(F)cc1)N1CCC[C@@H](c2nc(-c3ccc(F)cc3)no2)C1", + "O=C(Cc1ccc(F)cc1)NCCOc1ccc(-c2ccc(F)cc2)nn1", + "O=C(O)c1cn(-c2ccc(F)cc2)c2cc(N3CCNCC3)c(F)cc2c1=O", + "COc1ccc(-c2ccc(=O)n(CCNC(=O)c3c(F)cccc3F)n2)cc1", + "Cc1ccc(-n2nc3c(c2NC(=O)c2ccccc2S(=O)(=O)C(F)F)CSC3)cc1", + "Cn1ncc(NC(=O)C(c2ccccc2)n2cnc3ccccc32)c1C(F)F", + "Cc1c(-c2nc(Cc3cccc(F)c3)no2)nnn1CCOc1ccc(F)cc1", + "O=C(N[C@H]1CCc2cc(F)cc(F)c2NC1=O)c1n[nH]c(Cc2ccccc2)n1", + "CC[S+]([O-])c1nc(-c2cccc(OCc3ccccc3)c2)cc(C(F)(F)F)n1", + "OCc1cnc(SCc2cccc(C(F)(F)F)c2)n1Cc1ccc2c(c1)OCO2", + "COc1cccc2c1c(O)c(C(=O)N(C)c1ccc(C(F)(F)F)cc1)c(=O)n2C", + "C[C@@H](CO)NC(=O)c1cc(-c2ccc(OC(F)(F)F)cc2)nc(-c2cccnc2)n1", + "O=C(NCCO)c1cccc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)c1", + "COc1ccc(NC(=O)N2CCCC2c2nc(-c3ccc(F)cc3F)no2)cc1F", + "O=C(c1ccc(C(F)(F)F)cc1)N1CCN(c2ccc(-c3cccs3)nn2)CC1", + "O=C1CCCC2=C1C(c1ccccc1C(F)(F)F)C1=C(CCCC1=O)O2", + "Cc1noc2c1N=C(c1ccc(F)cc1)CC(c1ccccc1)C2", + "Cc1cc(-c2ccc3c(c2)CCN3C(=O)Cc2ccc(F)cc2)on1", + "O=C(Nc1ncc(Cc2ccc(F)cc2)s1)C1COc2ccccc2C1", + "O=C(c1ccc(F)cc1)N1CCc2nc(COc3ccccc3)oc2C1", + "COc1ccc(OC)c(-c2ccc(NC(=O)c3ccncc3F)cc2)c1", + "COc1cccc2c1OCC(NC(=O)c1cc(=O)[nH]c3ccc(F)cc13)C2", + "CCOC(=O)C1CCc2sc3ncn(CC(=O)c4ccc(F)cc4)c(=O)c3c21", + "COc1ccc(OC)c(C(=O)CSc2nccn(-c3cccc(F)c3)c2=O)c1", + "O=C(c1ccc(-n2cncn2)cc1)N1CC=C(c2ccc(F)cc2)CC1", + "Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)ncc1C1CC1", + "Cc1ncccc1-c1cnc(NCc2c(F)ccc3c2CCO3)n2cnnc12", + "CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\\c1ccc([S+](C)[O-])cc1", + "Cc1ccc(C(=O)COc2ccc3c(C)c(C)c(=O)oc3c2I)cc1", + "O=C(CCc1ccc2ccccc2n1)Nc1cccc2cc[nH]c12", + "Cc1cc(C)c2[nH]c(=O)c(-c3[nH]cnc3-c3ccccc3)cc2c1", + "C/C(=N\\n1c(C)cc(C)c(C#N)c1=O)c1ccc2ccccc2c1", + "O=C(Cc1ccccc1)N/N=C(\\c1ccccc1)c1cccnc1", + "COc1ccccc1-c1ccnc2c(-c3ccccc3)c(C)nn12", + "NC(=O)c1cccc2c1CCCN2C(=O)c1cccc2cccnc12", + "Cc1oc(-c2ccccc2)nc1CCNC(=O)c1cccc(C#N)c1", + "COc1ccc(/C=N/n2c(C)cc(C)c(C#N)c2=O)c2ccccc12", + "Cc1cccc(C(=O)N(C(=O)c2cccc(C)c2)c2ncccn2)c1", + "Cc1cc(NC(=O)c2ccncc2)ccc1NC(=O)c1ccccc1", + "CCc1nc2cc(-c3noc(C4(c5ccccc5)CC4)n3)ccc2o1", + "CN(C(=O)c1ccc(NC(=O)c2ccncc2)cc1)c1ccccc1", + "CCOC(=O)Nc1cccc(-c2nccc3c2[nH]c2ccccc23)c1", + "Cc1ccc(-c2c(C(=O)NCc3ccco3)nc3ccccn23)cc1", + "CCc1ccc2nc(N(Cc3ccccn3)C(=O)c3ccco3)sc2c1", + "O=C(CSc1ccccn1)N/N=C/c1cccc(Oc2ccccc2)c1", + "CCC(=O)Nc1nnc(SCC(=O)c2ccc3c(c2)Cc2ccccc2-3)s1", + "CC(C)(C)c1nc2ccccc2c(=O)n1N1C(=O)c2ccccc2C1=O", + "COc1ccc(C(=O)Cn2c(-c3nnc(C)o3)cc3ccccc32)cc1", + "COc1ccc(OC)c(NC(=O)c2sc3nc(-c4cccs4)ccc3c2N)c1", + "CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(N)cccc3nc2-1", + "Cn1c(COc2ccc(CC3SC(=O)NC3=O)cc2)nc2ccccc2c1=O", + "CCOc1ccc(-c2nc(-c3ccc(NS(=O)(=O)c4cccs4)cc3)no2)cc1", + "O=C(NCCc1coc(-c2ccccc2)n1)c1ccccc1-n1cncn1", + "Cc1c(C(=O)NCc2nccnc2-c2ccco2)cnn1-c1ccccc1", + "Nc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccccc2)cc1", + "O=C(Cn1nnc2ccccc2c1=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O", + "Cc1cccc(NC(=O)Nc2ccc(-c3csc4ncnc(N)c34)cc2)c1", + "O=C(c1ccc2nsnc2c1)N1CC(n2c(C3CC3)nc3ccccc32)C1", + "O=C(CCSc1nnnn1-c1ccccc1)Nc1cccc2ccccc12", + "O=C1CCCc2c1c1ccccc1c(=O)n2Cc1ccccc1", + "COc1ccc(C(=Nc2ccccc2)Oc2ccccc2)cc1", + "COc1cccc(C(=O)Nc2cccc(-c3ccccc3)c2)c1", + "O=C(Nc1ccccc1)c1ccc(COc2ccccc2)cc1", + "COc1ccc2ccccc2c1C=Nc1cccc(C(C)=O)c1", + "CC(=O)c1c(O)cc(=O)n(-c2ccccc2)c1-c1ccc(C)cc1", + "O=C(CC1c2ccccc2Oc2ccccc21)NCc1ccco1", + "O=C(Nc1ccc(O)cc1)c1ccccc1OCc1ccccc1", + "CC(=O)c1c(O)c(C)c(-c2ccccc2)n(-c2ccccc2)c1=O", + "COc1ccccc1Oc1ccc(NC(=O)c2ccccc2)cc1", + "O=C(COc1ccccc1)Nc1ccc(Oc2ccccc2)cc1", + "Cc1ccc(C(=O)COC(=O)c2cc(=O)[nH]c3ccc(C)cc23)cc1", + "CN1CCc2cc3c(cc2[C@H]1[C@@H]1OC(=O)c2c1ccc1c2OCO1)OCO3", + "CN1CCc2cc3c(cc2C1C1OC(=O)c2c1ccc1c2OCO1)OCO3", + "COc1c(B(O)O)cccc1-c1nc2ccc3[nH]ncc3c2c2c1CCC2", + "N#CC1C(=O)Nc2sc(C(=O)c3ccc(Br)cc3)c(N)c2C12CCCCC2", + "Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2cccc(Br)c2)no1", + "Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2Br)no1", + "O=C(CSc1ccc(Br)cc1)Nc1cn(CCc2ccccc2)nc1C(=O)O", + "Cc1ccc2[nH]c(-c3nc(CCN(C)C(=O)c4cncc(Br)c4)no3)cc2c1", + "Cc1cc(Cl)ccc1CN(Cc1ccc(Cl)cc1)Cc1ccc([N+](=O)[O-])s1", + "COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)COc1ccc(Cl)cc1Cl", + "O=S1(=O)CC2N=C(SCc3ccc(Cl)c(Cl)c3)N(c3ccc4c(c3)OCCO4)C2C1", + "O=C(Cc1ccc(Cl)c(Cl)c1)N1CCC(c2nc(-c3ccccn3)no2)CC1", + "COc1cc(C2C=C(c3ccc(Cl)cc3Cl)Nc3ncnn32)cc(OC)c1OC", + "O=C(CCc1ccc2ccccc2n1)NCC(=O)Nc1ccc(Cl)cc1", + "CN(C1CCN(c2ccccc2Cl)C1=O)S(=O)(=O)c1cccc2cnccc12", + "COc1ccc(-n2ccnc(SCC(=O)NCc3ccccc3Cl)c2=O)cc1", + "COc1ccc(NC(=O)c2nc(SCc3ccccc3)ncc2Cl)c(OC)c1", + "COc1ccc(NC(=O)CSc2nc(=O)cc(CSc3ccc(Cl)cc3)[nH]2)cc1", + "O=C(c1cc(=O)[nH]c2ccc(Cl)cc12)N1CCN(S(=O)(=O)c2ccccc2)CC1", + "CCOC(=O)CN(C(=O)CSc1nnc(-c2ccccc2)o1)c1ccc(Cl)cc1", + "O=C(O)CNC(=O)C1=C(O)CCN(Cc2ccc(Oc3ccc(Cl)cc3)nc2)C1=O", + "COc1ccc(CNc2nc(N)c(C#N)c(-c3ccc(Cl)cc3)n2)cc1OC", + "O=C(Cc1c[nH]c2ccccc12)N1CCN(S(=O)(=O)c2ccc(Cl)c3nonc23)CC1", + "C[C@H](NC(=O)c1sccc1OCc1ccc(Cl)cc1)c1ccccc1", + "O=C(NCc1oc2ccc(Cl)cc2c1-c1ccccc1)C1CCOC1", + "Cc1cc(OCc2nc(-c3ccccc3Cl)cs2)ccc1CCC(=O)O", + "COc1cccc2cc(CNC(=O)C3(S(=O)(=O)c4ccc(Cl)cc4)CC3)oc12", + "C[C@@H]1Cc2c(Cl)cc(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)c(O)c2C(=O)O1", + "COC(=O)c1scc(-c2ccccc2)c1S(=O)(=O)Nc1cc(Cl)c(OC)cc1OC", + "COc1cccc(CCNC(=O)Cc2cc(-c3ccc(F)cc3F)on2)c1", + "Cc1ccc(S(=O)(=O)Nc2cc(F)c(F)cc2NS(=O)(=O)c2ccc(C)cc2)cc1", + "Cc1c(C(=O)N[C@@H]2C[C@H]2c2cccc(F)c2)nnn1Cc1ccc(F)cc1", + "N#Cc1cc(N2CCC(C(=O)N3N=CC[C@H]3c3cc(F)cc(F)c3)CC2)ncn1", + "Cn1cc(S(=O)(=O)N2Cc3ccccc3C(c3ccccc3)C2)c(C(F)(F)F)n1", + "Cc1sc(-c2cc(C(F)(F)F)[nH]n2)cc1S(=O)(=O)N1CC=C(c2ccccc2)CC1", + "O=C(NC1(C(F)(F)F)N=C(c2ccccc2)N(C2CCCC2)C1=O)c1ccco1", + "O=C(Cn1c(C(F)(F)F)nc2ccccc21)NCc1ccc2c(c1)OCCCO2", + "Cc1cccc(S(=O)(=O)N2CCCC2c2nc(-c3cccc(C(F)(F)F)c3)no2)c1", + "O=C(Cn1c(=O)oc2ccccc21)N1CCC(COc2cccc(C(F)(F)F)n2)C1", + "O=C(NCC1CC(=O)N(c2ccc3c(c2)OCO3)C1)Nc1cccc(C(F)(F)F)c1", + "O=C(NCCCn1nc(-c2ccncc2)ccc1=O)Nc1ccccc1C(F)(F)F", + "O=C(Nc1ccc(C(F)(F)F)cc1)N1CCN(c2ccc(-c3ccco3)nn2)CC1", + "CCOC(=O)c1cnn(-c2cc(Oc3ccc(NC(C)=O)cc3)nc(SC)n2)c1C(F)(F)F", + "Cn1ncc(-c2nn(C)c3ncnc(N4CCC4)c23)c1-c1ccc(C(F)(F)F)cc1", + "Cc1cccc(-c2cncc(C(=O)N[C@H](C)c3ncccc3F)c2)c1", + "O=C(Cc1ccccc1F)N1CCc2[nH]cnc2C1c1ccccc1", + "Cn1cc(C2CN(C(=O)c3ccccc3F)Cc3ccccc32)cn1", + "O=C(c1ccc2ccccc2n1)N1CCC(COc2ccc(F)cn2)C1", + "O=S(=O)(c1ccc2c(c1)-c1oncc1CO2)N1CCN(c2ccc(F)cc2)CC1", + "CN1C(=O)c2cccc(NC(=O)C3CCCN3S(=O)(=O)c3ccc(F)cc3)c2C1=O", + "Cc1cccc(-c2[nH]ncc2-c2ccc(F)c(-c3cnn(CCO)c3)c2)n1", + "COc1cccc(-c2cc(F)ccc2[C@H]2Cc3nc(N)nc(C)c3C(=O)N2)n1", + "O=C(c1cncc(O)c1)N1CCN(c2ncnc(-c3ccccc3)c2F)CC1", + "COc1ccc(C2=NOC(CNC(=O)c3cn[nH]c3-c3ccncc3)C2)cc1F", + "CNC(=O)c1cc(Nc2ccc(Oc3ccnc(C(=O)NC)c3)cc2F)ccn1", + "Cn1c(=O)n(Cc2ccccc2F)c(=O)c2c1nc1n2CCN1Cc1ccco1", + "Cc1cc(C)c2c(N)c(C(=O)NN3CC(=O)N(c4ccccc4F)CC3=O)sc2n1", + "Cn1nc(-c2ccc(F)cc2)cc1C(=O)NCCn1ccc(-c2ccsc2)n1", + "CC(C)c1cc(O)c(-c2ccccc2)c(=O)n1-c1ccc(F)cc1", + "O=C1OC2(CCCN(C(=O)CSc3ccc(F)cc3)C2)c2ccccc21", + "COc1cccc(-c2ccc(NC(=O)C3=C(C(=O)O)CCC3)c(F)c2)c1", + "CCC1Oc2ccccc2C(=O)N(CC(=O)c2cc(F)ccc2OC)C1=O", + "Cc1ccc(N(Cc2ccccc2)C(=O)c2ccncc2)cc1", + "O=C(CCc1ccccc1)N/N=C/c1cccc2ccccc12", + "Cc1ccc(NC(=O)Cc2ccc(-c3ccccc3)cc2)nc1", + "O=C(c1cccnc1)N(Cc1ccccc1)Cc1ccccc1", + "CCN(CC)c1ccc2cc(-c3nc4ccccc4s3)c(=O)oc2c1", + "Cc1ccc(C(=O)COC(=O)c2ccc3nc(C)c(C)nc3c2)cc1", + "Cc1[nH]c2ccccc2c1C1c2ccccc2C(=O)N1CCC(=O)O", + "CC(=O)Oc1ccccc1-n1c(C)nc(=O)c(-c2ccccc2)c1C", + "CCc1ccc(C(=O)Nc2cccc(NC(=O)c3ccco3)c2)cc1", + "CCOc1ccc(-c2cc(=O)n(CC(=O)c3ccccc3)cn2)cc1", + "Cc1cc(C)cc(NC(=O)c2ccc(NC(=O)c3ccco3)cc2)c1", + "O=C(Nc1cccc(OCCOc2ccccc2)c1)c1cccnc1", + "CC(C)c1oc2cc(O)ccc2c(=O)c1-c1nc2ccccc2n1C", + "Cc1ccc(NC(=O)c2ccco2)cc1NC(=O)Cc1ccccc1", + "COc1ccc(S(=O)(=O)Nc2ccccc2/C=C/c2ccncc2)cc1", + "O=C(Cc1csc(-c2ccccc2)n1)N[C@@H](Cc1ccccc1)C(=O)O", + "Cc1ccc(-c2csc(NC(=O)c3ccc4c(c3)OCCO4)n2)c(C)c1", + "CCOC(=O)COc1ccccc1C(=O)c1cnn(-c2ccccc2)c1", + "O=C(COc1ccccc1)Nc1cccc(C(=O)NCc2ccco2)c1", + "Cc1ccccc1N1CC(C(=O)OCc2cc(-c3ccco3)on2)CC1=O", + "O=C(/C=C/c1ccc(O)c(O)c1)NC(Cc1c[nH]c2ccccc12)C(=O)O", + "Cc1ccc(NC(=O)c2ccc(CSc3ccccn3)cc2)cc1", + "S=C(NCc1ccccc1)Nc1ccc(-c2ccccc2)cc1", + "Cc1cc(C)n2c(Nc3ccccc3)c(-c3ccccc3)nc2n1", + "Cc1ccc(-c2nnc(C)c3nn(-c4ccc(C)cc4)cc23)cc1", + "Cc1nc2ccccc2n1C1CN(c2ccnc3ccccc23)C1", + "CNC(=O)c1cc2cc(NC(=O)Cc3c[nH]c4ccccc34)ccc2[nH]1", + "CN(C)C(=O)Cc1ccc(Nc2ncnc3c2oc2ccccc23)cc1", + "O=C(NC1CCN(C(=O)c2ccncc2)C1)c1ccc2ccccc2n1", + "Cc1ccc2c(Cn3nnnc3CCc3ccccc3)cc(=O)oc2c1", + "O=C(c1ccc(Oc2ccccc2)cc1)N1CC(Nc2ncccn2)C1", + "Cn1cc(CC(=O)NCc2nccnc2-c2ccco2)c2ccccc21", + "Cc1ccnc(NC(=O)c2cccc(NC(=O)c3cccnc3)c2C)c1", + "Cn1c(=O)c2c(nc(-c3ccccc3)n2C)n(Cc2ccccc2)c1=O", + "CC(=O)N1c2nc(-c3ccccc3)cn2N(C(C)=O)C1c1ccccc1", + "Cn1cc(CC(=O)NCc2nc(-c3ccccc3)no2)c2ccccc21", + "O=C(Cn1c(-c2nnco2)cc2ccccc21)NCCc1ccccc1", + "CC(=O)Nc1ccc(C=NNC(=O)c2cc3ccccc3nc2C)cc1", + "O=C1CN(C(=O)N(c2ccccc2)c2ccccc2)CCN1c1nccs1", + "COCCNC(=O)Nc1ccc2nc(-c3cccs3)c(-c3cccs3)nc2c1", + "N#Cc1c(/N=C/c2cccn2-c2ccc(S(N)(=O)=O)cc2)sc2c1CCCC2", + "Cc1cc2ccccc2nc1C(=O)N1CC2CC1C2c1ocnc1C(N)=O", + "Cc1ccc(S(=O)(=O)c2c(Nc3ccccc3)[nH]n3c(=O)cc(C)nc23)cc1", + "COc1ccccc1CNc1nc2ccccc2nc1NS(=O)(=O)c1cccs1", + "CCc1nc(-c2cccc(-c3noc(CNS(=O)(=O)c4ccccc4)n3)c2)cs1", + "O=C(N=C(NC(=O)OCc1ccccc1)n1cccn1)OCc1ccccc1", + "O=C(Nc1ccc2c(c1)OCO2)Nc1ccc2nc3n(c(=O)c2c1)CCCC3", + "O=C(CCc1nc(-c2ccco2)no1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O", + "COc1cccc(-c2nc3c(c(S(C)(=O)=O)nn3-c3ccccc3)c(=O)[nH]2)c1OC", + "CCNC(=S)Nc1ccc(-c2nccc3c2[nH]c2ccccc23)cc1", + "Cc1ncn(-c2ccc(NC(=O)c3cc(-c4ccccn4)n[nH]3)cc2)c1C", + "N[C@H](Cc1c[nH]c2ccccc12)C(=O)N/N=C/c1ccc2nccnc2c1", + "N#Cc1cccc(N2CCC(Oc3ncc(-c4ccncc4)cn3)CC2)n1", + "COc1ccc(Nc2nc(NCc3ccccc3)c3nccnc3n2)cc1", + "NC(=O)C[C@H](Nc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)c1ccccc1", + "COc1cccc(-c2cc(NC(=O)c3cccc(-n4cccn4)n3)n(C)n2)c1", + "Cc1ccc(C)c(NC(=O)Cn2cnc(-c3noc(-c4ccncc4)n3)c2)c1", + "CCn1c(=O)[nH]c2cc(C(=O)Nc3cnn(Cc4cccnc4)c3)ccc2c1=O", + "COc1ccc(-c2cc3nccn3c(Nc3ncccc3C(N)=O)n2)cc1OC", + "COc1ccc(Cn2cc(C(=O)N=Nc3c(O)[nH]c4c(C)cccc34)nn2)cc1", + "COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccccc1-n1cnnn1", + "COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1cccc(-n2cnnn2)c1", + "O=c1c(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12", + "O=c1c(O[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12", + "O=c1c(O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12", + "CC1(C)C=Cc2c(ccc(C(=O)/C=C/c3ccccc3)c2O)O1", + "COc1cc2ccccc2cc1C(=O)Oc1ccc(C)c(C)c1", + "COc1ccc(C(=O)Cc2ccc3ccccc3c2)c(OC)c1", + "CC(C)=CCc1cc(-c2coc3cc(O)ccc3c2=O)ccc1O", + "CC(C)=CCc1cc2c(=O)cc(-c3ccc(O)cc3)oc2cc1O", + "CCC(Oc1ccc2c(C)cc(=O)oc2c1)C(=O)c1ccccc1", + "CC1(C)C=Cc2c(ccc(C(=O)/C=C/c3ccc(O)cc3)c2O)O1", + "COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)cc2)ccc1O", + "Cc1cc(=O)oc2cc(OC(=O)c3ccc(OC(C)C)cc3)ccc12", + "CCOC(=O)c1ccc(COc2ccc3c(C)cc(=O)oc3c2)cc1", + "CC1(C)CCc2c(cc3occ(-c4ccc(O)cc4)c(=O)c3c2O)O1", + "CC(C)=CCc1c(O)cc(O)c2c(=O)c(-c3ccc(O)cc3)coc12", + "CC(C)=CCc1c(O)cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc12", + "CC(C)=CCc1c(O)cc2occ(-c3ccc(O)cc3)c(=O)c2c1O", + "COc1cc(-c2coc3cc4c(c(OC)c3c2=O)OCO4)cc(OC)c1OC", + "COc1c(C2=CC(=O)CC(OC)C(=O)O2)cc(O)c(-c2ccc(O)cc2)c1O", + "COc1cc(-c2ccc(O)cc2)c(OC)c(O)c1C1=CC(=O)OC1CC(=O)O", + "COc1cc(C2=CC(=O)OC2CC(=O)O)c(OC)c(O)c1-c1ccc(O)cc1", + "COc1cc(C2Oc3cc4oc(=O)ccc4cc3OC2CO)cc(OC)c1O", + "COc1cc([C@H]2Oc3c(OC)cc4ccc(=O)oc4c3O[C@@H]2CO)ccc1O", + "O=C(CCn1ccc2c(Br)cccc21)N[C@@H](Cc1ccccc1)C(=O)O", + "CCOC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1ccccc1Br", + "O=C(CCn1ccc2cc(Br)ccc21)N[C@@H](Cc1ccccc1)C(=O)O", + "COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)COc1ccc(Br)cc1", + "CC1=C(C(=O)OCCOc2ccccc2)C(c2ccc(Br)cc2)NC(=O)N1", + "COc1cc(OC)c(/C=N/N2C(=O)C3C(C2=O)C2C=CC3C23CC3)cc1Br", + "COc1ccc(/C=N/NS(=O)(=O)c2ccc(Br)cc2)cc1CSCc1ccco1", + "O=C(Cn1cc(-c2nc(-c3cccc(Br)c3)no2)ccc1=O)NC1CCCC1", + "O=C(NC(CO)c1ccccc1)C1CC(=O)N(c2n[nH]c3cc(Br)ccc23)C1", + "Cn1c(=O)c2c(nc(NCc3cccnc3)n2Cc2cccc(Br)c2)n(C)c1=O", + "O=C(c1ccc(F)cc1)N1CCCN(C(=O)C(O)c2ccc(Cl)cc2F)CC1", + "O=C(c1ccccc1OC(F)F)N1CCN(C(=O)[C@H](O)c2ccccc2Cl)CC1", + "O=C(c1cccc(Cl)c1F)N1CCN(Cc2cccc(Nc3nccs3)n2)CC1", + "CC(=O)c1ccc2c(c1)[C@H](NC(=O)c1ccc(F)c(Cl)c1)[C@H](O)C(C)(C)O2", + "COC(=O)C1CC(Oc2ccccc2F)CN1C(=O)c1cc(Cl)ccc1OC", + "Clc1ccccc1COc1ccccc1CNCc1ccncc1", + "Clc1ccccc1COc1cccc(CNCc2cccnc2)c1", + "Clc1ccc(OCc2ccccc2)c(CNCc2ccncc2)c1", + "Clc1ccccc1COc1ccc(CNCc2ccccn2)cc1", + "Clc1cc(CNCc2cccnc2)ccc1OCc1ccccc1", + "Clc1ccc(COc2cccc(CNCc3ccccn3)c2)cc1", + "COc1ccc(NC(=O)c2ccc(NC3=C(C)C(=O)CC3)c(Cl)c2)cc1", + "CCOC(=O)c1c(NCc2ccc(C)cc2)c2ccc(Cl)cc2[nH]c1=O", + "O=C(O)CC(CNC(=O)Cc1c[nH]c2ccccc12)c1ccc(Cl)cc1", + "CCC(=O)c1cc(-c2ccc(Cl)cc2)n(-c2ccc(S(N)(=O)=O)cc2)c1C", + "CN(C)CCc1nnc2cc(-c3ccccc3)c3cc(Cl)ccc3n12", + "COc1ccc(Cl)cc1NC(=O)N(C)c1ccc(Oc2ccc(C)nn2)cc1", + "O=C(COc1ccc(Cl)cc1)N1CC(n2cc(COc3ccccc3)nn2)C1", + "COC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(CO)c2C)-n2c(C)nnc21", + "COCCCn1c(N)c(S(=O)(=O)c2ccc(Cl)cc2)c2nc3ccccc3nc21", + "O=C(Nc1nc(CC(=O)N2CCN(c3cccc(Cl)c3)CC2)cs1)c1ccco1", + "COC(=O)c1ccc2nc(C3CCN(c4ncnc5[nH]cc(Cl)c45)CC3)[nH]c2c1", + "Cc1ccc2nc(NS(=O)(=O)c3ccc(Cl)cc3)c(Nc3c(C)n[nH]c3C)nc2c1", + "COc1ccc(C2C(C(=O)Nc3ccc(Cl)cc3)=C(C)Nc3nnnn32)c(OC)c1", + "Cn1c(=O)c(C(=O)N2CCN(c3ccccn3)CC2)nn(-c2ccc(Cl)cc2)c1=O", + "Cc1nn(C)c(C)c1/C=N/NC(=O)c1nc2nc(-c3ccc(Cl)cc3)cc(C)n2n1", + "O=C(NC1CCN(c2ccccc2F)C1=O)N1CCc2cc(F)ccc2C1", + "COc1ccc(SCC(=O)N2CCN(c3nc4c(F)cc(F)cc4s3)CC2)cc1", + "O=C(Cc1cccc(F)c1)NCC(=O)N1CCNC(=O)C1c1ccccc1F", + "Cc1nc2c(O[C@H]3CCOc4cc(F)cc(F)c43)cc(C(=O)N(C)C)cc2[nH]1", + "CNC(=O)CSc1ncc(-c2ccc(OC)cc2)n1-c1ccc(OC(F)F)cc1", + "C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12", + "O=C(Nc1ccc(OC(F)F)cc1)NC1CC(=O)N(c2ccc3c(c2)OCCO3)C1", + "O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F", + "Cn1c(=O)c2cc(C(=O)NC3CCN(c4ccc(F)cc4F)C3)cnc2n(C)c1=O", + "Cc1nc(Nc2ccc(F)cn2)sc1C(=O)N1CCN(c2ccc(F)cc2)CC1", + "O=C(NOCCO)c1cc(CN2OCCCC2=O)c(F)c(F)c1Nc1ccc(I)cc1F", + "O=C(O)c1ccccc1NC(=O)N1CCC(c2ccccc2C(F)(F)F)CC1", + "COc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N1CCCCC1=O", + "CO/N=C(/C(=O)OC)c1ccccc1CO/N=C(\\C)c1cccc(C(F)(F)F)c1", + "CC1=NN(C(=O)c2ccc(COc3ccc4c(c3)CCC4)o2)C(O)(C(F)(F)F)C1", + "Cc1oc(-c2cccc(C(F)(F)F)c2)nc1C(=O)NC1CCCc2nn(C)cc21", + "O=C(NCc1cccc(C(F)(F)F)c1)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1", + "O=C(CSc1nc2ccccc2[nH]1)N1CCN(c2cccc(C(F)(F)F)c2)CC1", + "Cn1cc(C(=O)N2CCN(c3ncnc(-c4ccccc4)c3F)CC2)c(C(F)F)n1", + "Cn1nc(C(=O)N2CCCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)c2ccccc21", + "O=C(NCC1CC(=O)N(Cc2ccc(F)cc2)C1)Nc1ccc(C(F)(F)F)cc1", + "Fc1ccc2c(CCNCc3cccc(OCC(F)(F)C(F)F)c3)c[nH]c2c1", + "O=C(CN1CCN(c2ccccc2)CC1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1", + "Fc1ccccc1COc1ccccc1CNCc1cccnc1", + "O=C(NCC#CCN1CCc2ccccc2C1)c1cccc(F)c1", + "Fc1ccc(COc2cccc3ccc(N4CCOCC4)nc23)cc1", + "COC(=O)N1CCc2ccc(F)cc2C1C(=O)NCc1ccc2c(c1)OCO2", + "Cc1cc(C)n(-c2ccc(NC(=O)[C@@H]3C[C@H]3c3ccc(F)cc3)cn2)n1", + "Cc1cc(-c2noc(C(C)Nc3ccc4c(c3)CCC(=O)N4)n2)ccc1F", + "O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCNCC1", + "O=C(NCC(=O)N1CCC(c2noc3cc(F)ccc23)CC1)c1cccnc1", + "Cn1c(=O)c2cc(C(=O)N3CCOC(c4ccccc4F)C3)cnc2n(C)c1=O", + "N#Cc1c(N2C[C@@H]3NCCO[C@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12", + "COCCn1c(SCc2ccccc2F)nnc1-c1c[nH]c2ccccc12", + "O=C(c1csc(Nc2ccccc2)n1)N1CCN(c2ccccc2F)CC1", + "COC(=O)N(C)c1c(N)nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc1N", + "COc1ccc2c(c1)CCC1C2=NN(C(C)=O)C1c1cccc(I)c1", + "CC1=CC(=C(c2ccc(N)cc2)c2ccc(N)cc2)C=CC1=N", + "C/C(=N\\N(c1ccccc1)c1ccccc1)c1ccc(N)cc1", + "CC1Cc2ccccc2N(C(=O)Cc2n[nH]c(=O)c3ccccc23)C1", + "COC(CNC(=O)c1cnc(-c2ccccc2)nc1)c1ccccc1", + "COc1ccc(CC(=O)N2CC(c3cnc4ccccc4n3)C2)cc1", + "O=C(Nc1cnn(Cc2ccccc2)c1)C1CCOc2ccccc21", + "CC(C)c1nc2cc(NC(=O)Cc3c[nH]c4ccccc34)ccc2o1", + "O=C1NC(Cc2c[nH]c3ccccc23)C(=O)NC1Cc1ccccc1", + "Cc1ccc(NC(=O)c2cc(C)n(C)n2)c(C(=O)c2ccccc2)c1", + "Cc1ncnc(C(=O)Nc2ccc(OCc3ccccc3)cc2)c1C", + "Cn1nc(C(=O)N(Cc2ccccc2)Cc2ccccc2)ccc1=O", + "Cc1cccc(C(=O)Nc2ccc(C(=O)n3nc(C)cc3C)cc2)c1", + "CCOc1ccccc1/C=N/NC(=O)c1cc2ccccc2nc1C", + "Cc1ccccc1C(=O)Nc1ccccc1Cc1nc(C2CC2)no1", + "CCn1cc(C(=O)Nc2ccccc2C(=O)c2ccccc2)c(C)n1", + "COc1c(C#N)cc(C#N)cc1OCCCN1Cc2ccccc2C1", + "CC(NC(=O)Cn1cnc(-c2ccccc2)cc1=O)c1ccccc1", + "Cc1ccc(Oc2ccc(N(C)C(=O)Cc3ccccc3)cc2)nn1", + "CCCCn1c(=O)c(-c2nc3ccccc3[nH]2)c(O)c2ccccc21", + "Cc1ccccc1-c1nnc(CSc2ccc(NC(=O)C3CC3)cc2)o1", + "CC(Cc1ccco1)N1CC(=O)C(c2nc(-c3ccccc3)cs2)=C1N", + "O=C(O)[C@H]1CCO[C@@H]1c1cncc(-c2cccc(Cn3cccn3)c2)c1", + "COc1ccccc1CCC(=O)Nc1cnc(-c2cccc(O)c2)nc1", + "COc1ccccc1-c1cc2n(n1)Cc1ccc(NC(C)=O)cc1OC2", + "Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2)no1", + "Cn1nccc1-c1ccc(CCNC(=O)c2ccc3c(c2)OCO3)cc1", + "Cc1ccc(Oc2ccc(NC(=O)C(C)Oc3ccccc3)cc2)nn1", + "CCOc1ccc(C(=O)Nc2ccc(Oc3ccc(C)nn3)cc2)cc1", + "CC(Oc1ccccc1)C(=O)N1CCc2nc3ccccn3c(=O)c2C1", + "CNC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc3c(c2)OCO3)N1", + "CCOC(=O)c1cccc(NC(=O)c2cc(C)nn2-c2ccccc2)c1", + "CCc1nc2cc(-c3noc(CCc4ccccc4OC)n3)ccc2o1", + "CCc1nc(OCC(=O)Nc2cccc(C(C)=O)c2)c2ccccc2n1", + "Cc1nn(CCNC(=O)c2cc3ccccc3o2)c(C)c1-c1ccco1", + "COC(=O)c1ccc(C(=O)N(Cc2cnc3ccccn23)C2CC2)cc1", + "CSCC[C@H](NC(=O)c1cc(-c2ccccn2)nc2ccccc12)C(=O)O", + "COC(=O)c1ccc2c(=O)n(-c3ccccc3)c(N3CCSCC3)nc2c1", + "Cc1ccccc1-n1ccnc1SCC(=O)NCc1ccc2c(c1)OCO2", + "COC(=O)[C@@H](Cc1ccccc1)NC(=O)c1snnc1-c1ccc(OC)cc1", + "O=S(=O)(Nc1ccccc1-c1cn2c(n1)CCCC2)c1ccc2c(c1)OCO2", + "CCOc1ccc(NC(=O)CSc2ccc(S(=O)(=O)c3ccccc3)nn2)cc1", + "COc1cncc(OC2CCCN(C(=O)c3cc(=O)c4ccccc4o3)C2)n1", + "COC(=O)c1ccc(S(=O)(=O)Nc2ccccc2Cc2nc(C3CC3)no2)cc1", + "Cn1ccc2cc(NC(=O)CC(c3ccsc3)n3cccc3)ccc21", + "CN1CCc2c(sc3c2C(=O)NC(c2ccc4ccccc4c2)N3)C1", + "O=C(c1cc2c(s1)-c1ccsc1CC2)N1CCN(c2ccccn2)CC1", + "c1ccc(Sc2cccc3ccccc23)c(CNC2=NCCN2)c1", + "Cc1cc(C)c(Nc2ccnc(Nc3ccc(C#N)cc3)n2)c(C)c1", + "N#Cc1ccc(CN2CCCC2c2nc(-c3ccccc3)n[nH]2)cc1", + "Cc1ccc2c(Nc3cccc(C)c3C)c(-c3nc(C)no3)cnc2n1", + "Cc1nc(-c2cc3cccc(C)c3nc2NCCc2ccccn2)no1", + "CCn1c(CCNC(=O)c2ccc3ccccc3n2)nc2cccnc21", + "Cn1nccc1-c1ccc(CNC(=O)Cn2ccc3ccccc32)cn1", + "Cc1cc(N2CC3C(=O)N(Cc4ccccc4)C(=O)C3C2)n2nccc2n1", + "CN1C(=O)[C@@H](NC(=O)c2n[nH]c(Cc3ccccc3)n2)COc2ccccc21", + "COc1ccc(-c2cc3nccn3c(Nc3ncccc3CO)n2)cc1OC", + "COc1ccc(Cn2c(=O)n(C)c(=O)c3c(Nc4ccccc4)[nH]nc32)cc1", + "Cc1ccc(S(=O)(=O)N2CCCC2c2nc(-c3n[nH]c4ccccc34)no2)cc1", + "CC(=O)N1N=C(c2ccccc2NS(C)(=O)=O)CC1c1cccc2nccnc12", + "O=C(Cc1c[nH]c2ccccc12)N1CCN(S(=O)(=O)c2cccc3nsnc23)CC1", + "O=C(Cc1c[nH]c2ccccc12)N1CCN(S(=O)(=O)c2cccc3nonc23)CC1", + "Cc1cccc2sc(N3CCN(c4cc(=O)n5ccccc5n4)CC3)nc12", + "Cn1cc(CCn2cnc(-c3cnn(C)c3)c2-c2ccc(C#N)cc2)cn1", + "Cc1cc(N2CCN(C(=O)c3nccc4ccccc34)CC2)nc2nncn12", + "COc1ccc(-n2nnc(C(=O)NCc3ccnc(-n4ccnc4)c3)c2C)cc1", + "COc1ccc(CCCn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1", + "CC(Oc1ccc(-c2ccccc2)cc1)C(=O)NCc1cccs1", + "O=C(COc1ccc2ccccc2c1)NCCc1cccc(O)c1", + "CC(COc1ccc(Oc2ccccc2)cc1)Oc1ccccn1", + "Cc1ccc(C(=O)CC(C(=O)O)c2c[nH]c3ccccc23)c(C)c1", + "Oc1ccc(-c2cc(OC3CCCC3)c3ccccc3n2)cc1O", + "CCOC(=O)c1cccc(Nc2cc(OC)cc3ccccc23)c1", + "COc1ccc2ccccc2c1CNCc1ccc2c(c1)OCO2", + "O=C(c1ccc(COc2cccc3ccccc23)o1)N1CCCC1", + "CCc1oc(-c2ccccc2)cc1C(=O)Nc1ccc(OC)cc1", + "CCC(C)c1ccc(NC(=O)c2cc3ccccc3c(=O)o2)cc1", + "CC(=O)C1=C(O)C(=O)N(C(C)c2ccccc2)C1c1ccccc1", + "CCOC(=O)c1cc2ccccc2nc1COc1ccccc1C", + "Cc1c(C(=O)c2ccccc2)oc2cc(NC(=O)C(C)C)ccc12", + "COc1ccc(CC(=O)Nc2cccc3ccccc23)cc1OC", + "COc1ccc2ccccc2c1CNCc1ccc(C(=O)O)cc1", + "CC(Oc1ccccc1)C(=O)NCc1ccc(-c2ccoc2)cc1", + "COCCOc1ccccc1C(=O)Nc1cccc2ccccc12", + "CCCCc1cc(C(=O)OCC(=O)c2cccs2)c2ccccc2n1", + "COc1ccccc1C1(C(=O)NCc2cc(-c3ccoc3)cs2)CC1", + "O=C(O)c1ccccc1-c1ccccc1C(=O)NC1CC2CCC1O2", + "COC(=O)c1cc(OCc2ccccc2C)c2cc(OC)ccc2n1", + "COc1cc(OC)c(C(=O)Nc2cccc3ccccc23)cc1OC", + "COc1cc(C(=O)Nc2ccc3ccccc3c2)cc(OC)c1OC", + "Cc1ccc(-c2cc(COC(=O)COc3ccccc3C)no2)cc1", + "O=C(Cc1ccc(-c2ccccc2)cc1)NCCc1cccs1", + "O=C(Cc1cccc2ccccc12)NCC1(c2ccsc2)CC1", + "O=C(Cc1cccs1)N(Cc1ccccc1)Cc1ccccc1", + "O=C(/C=C/c1ccc(Br)cc1)N1CCN(Cc2ccc(Cl)cc2)CC1", + "CN1CCN(c2ccc(/C=C(\\C#N)c3ccccc3Br)cc2)CC1", + "O=C(NCCc1ccc(O)cc1)C1CCC2=Nc3ccc(Br)cc3CN21", + "COc1cc(CNCc2ccccn2)cc(Br)c1OCc1cccnc1", + "Cc1ccc(N2CC(C(=O)N/N=C/c3ccc(Br)cc3)CC2=O)c(C)c1", + "Cc1cccc2c(=O)n(C)c(CCC(=O)NCc3ccc(Br)cc3)nc12", + "O=C(OCCN1CCN(C2=NS(=O)(=O)c3ccccc32)CC1)c1ccccc1Br", + "NC(=O)C1CCN(C(=O)CN2c3ccc(Br)cc3-c3ccccc3S2(=O)=O)CC1", + "CCOc1ccc(Br)cc1S(=O)(=O)NCCn1nc(-c2ccccc2)ccc1=O", + "CC(=O)Nc1onc(C)c1-c1ccc(C)c(S(=O)(=O)NCc2ccc(Br)cc2)c1", + "O=C(c1noc2c1CCCC2)N1CCn2c(Cc3cccc(Br)c3)nnc2C1", + "COc1cc(Br)c(Cc2nccc3cc(OC)c(OC)cc23)cc1OC", + "O=C(COc1ccc(Cl)cc1Cl)Nc1ccc(C(=O)N2CCCCC2)cc1", + "CN1C(=O)C(C)(C)COc2cc(NC(=O)COc3ccc(Cl)cc3Cl)ccc21", + "Clc1cccc(Cl)c1CSc1nnc(CN2CCOCC2)n1-c1ccccc1", + "O=C(c1cc(S(=O)(=O)Nc2ccccc2F)c(F)cc1Cl)N1CCN2CCC[C@@H]2C1", + "O=C1CN(CCc2ccccc2F)C2CS(=O)(=O)CC2N1c1cccc(Cl)c1", + "CC(NC(=O)C1CCN(c2ccc(C#N)cn2)CC1)c1ccc(Cl)c(F)c1", + "CNC(=O)CNC(=O)c1cccc(NC2CCN(c3ccc(Cl)c(F)c3)C2=O)c1", + "COc1ccc(F)c2[nH]c(C(=O)NC3CCN(C(=O)c4cc(Cl)c[nH]4)CC3)cc12", + "Cc1csc(-c2cc(S(=O)(=O)Nc3cc(F)ccc3Cl)cn2CC(=O)N2CCCC2)n1", + "COc1ccc(Cl)cc1C(=O)N1CCN(Cc2nnnn2-c2cccc(F)c2)CC1", + "Clc1ccc(-c2nn(Cc3ccccc3)c3c2CCNCC3)cc1", + "Clc1ccc(C2(c3ccc(-c4cn[nH]c4)cc3)CCNCC2)cc1", + "O=C(NCCn1cnc2ccsc2c1=O)C1(c2ccc(Cl)cc2)CCCC1", + "COc1ccc(Cl)cc1C(=O)N(Cc1nc(-c2ccccc2)no1)C(C)C", + "COc1ccc(Cl)c2sc(N3CCN(C(=O)COc4ccccc4)CC3)nc12", + "CNC(=S)N(Cc1ccc(OC)cc1)C1CC(=O)N(c2ccc(Cl)cc2)C1=O", + "COc1ccc(NC(=O)CSc2nccn2Cc2ccc(Cl)cc2)c(OC)c1", + "O=C(CN1N=C(c2ccccc2)c2cc(Cl)ccc2S1(=O)=O)NC1CCCC1", + "CCOc1ccc(-c2ccc(OCCNS(=O)(=O)c3ccccc3Cl)nn2)cc1", + "COc1ccc(Cl)cc1NS(=O)(=O)c1cc(-c2c(C)noc2NC(C)=O)ccc1OC", + "NC(=O)c1cnc(NCCc2ccc(O)c(Cl)c2)nc1NCc1ccccc1", + "O=C(CO)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncn2)CC1", + "CC(c1ccccc1Cl)N1CCN(c2cc3nc[nH]c(=O)c3cc2[N+](=O)[O-])CC1", + "O=C(NCc1ccc2c(c1)OCO2)C1CCCN(c2nnc3c(Cl)cccn23)C1", + "O=C(Cc1csc(Nc2cccc(Cl)c2)n1)N1CCN(c2ccccn2)CC1", + "CC(=O)c1cccc(NC(=O)C2(c3ccc(Cl)cc3)CCCC2)c1", + "CC(Cc1cc2ccccc2o1)NC(=O)CCc1cccc(Cl)c1", + "Cc1ccc(CC(=O)N2CCN(C(=O)c3ccc(F)cc3F)CC2)cc1", + "O=C(NCCc1c(F)cccc1F)C1CCCN1C(=O)c1ccccc1", + "Cc1noc(C)c1CNC(c1cccc(S(C)(=O)=O)c1)c1cc(F)ccc1F", + "Cc1ccc(S(=O)(=O)CCCN2C(=O)NC(C)(c3ccc(F)cc3F)C2=O)cc1", + "O=C(Nc1ccc(N2CCN(C3CCCC3)C2=O)nc1)c1cc(F)cc(F)c1", + "COC(=O)[C@H](CCSC)NC(=O)c1cnn(-c2ccc(F)cc2F)c1-n1cccc1", + "Cc1oc(-c2[nH]ncc2C(=O)N2CCCC2)cc1S(=O)(=O)NCc1cc(F)ccc1F", + "CCC(C(=O)N1CCN(c2ccnc(C(F)(F)F)c2)C(=O)C1)c1ccccc1", + "O=C(c1cccc(C(F)(F)F)c1)N1CCC(n2nc(C3CC3)ccc2=O)CC1", + "CC(C)Oc1cncc(C(=O)N2CCNC(=O)C2c2ccc(C(F)(F)F)cc2)c1", + "COc1ccc(CCC(=O)N2CCN(c3ccnc(C(F)(F)F)c3)C(=O)C2)cc1", + "O=S(=O)(c1ccc2c(c1)CCO2)N1CCC2CN(c3ccc(C(F)(F)F)cn3)CC21", + "C[C@H](NCc1nc2ccc(Oc3cc(F)c(F)c(F)c3)nc2n1C1CCC1)C(N)=O", + "Cn1c(C(F)(F)F)nn(C2CCN(C(=O)c3ccc(-n4cccc4)cc3)CC2)c1=O", + "CN(c1ncccc1C(F)(F)F)C1CCCN(C(=O)c2cc(-c3ccco3)[nH]n2)C1", + "Cc1nc(N2CC3CC(C)N(c4nccc(C(F)(F)F)n4)C3C2)c2ccncc2n1", + "Cc1cccn2c(CC(=O)NCC3(c4ccc(F)cc4)CC3)cnc12", + "CC1CCCCN1c1ccc(NC(=O)c2ccc(C#N)cc2F)cc1", + "Fc1ccc(OCC2CCN(Cc3ccnc4ccccc34)C2)nc1", + "Cc1cc(N2CCN(c3ccc(F)cc3)CC2)nc2cc(O)ccc12", + "CNC(=O)c1cccc(NC(=O)C2CC(=O)N(c3ccc(F)c(C)c3)C2)c1", + "COc1cc(F)cc(CNC(=O)N2CCC3(C2)C(=O)Nc2ccccc23)c1", + "Fc1c(-c2ccccc2)ncnc1N1CCN(Cc2ccncc2)CC1", + "CCOC(=O)CN(C)C(=O)c1nnn(Cc2ccccc2F)c1-c1ccncc1", + "Cc1[nH]c(-n2nc(C3CC3)cc2NC(=O)COc2ccccc2F)nc(=O)c1C", + "CN1c2ccc(F)cc2N(CCNC(=O)c2ccc(Cn3ccnc3)cc2)S1(=O)=O", + "COc1ccc(-c2ncnc(N3CCN(S(=O)(=O)c4cccnc4)CC3)c2F)cc1", + "Cc1cccc(NCC2CCCN2C(=O)c2csc(-c3ncccc3F)n2)n1", + "Cn1c(=O)c2sccc2n2c(CN3CCC(Cc4ccc(F)cc4)C3)nnc12", + "CCN1Cc2c(ccc(F)c2C#N)O[C@@H](C)CNC(=O)c2c(N)nn3ccc1nc23", + "Cc1nc(S(=O)(=O)N2CCc3c(c(-c4nnc(-c5ccccc5F)o4)nn3C)C2)cn1C", + "O=C(Cc1ccc(F)cc1)N1CC2(CC(c3ccccc3)C2)C1", + "COc1ccc2ccccc2c1CNCCc1ccccc1F", + "CC(NCc1ccc(-c2ccc(F)cc2)o1)C(O)c1ccccc1", + "CC(=O)Oc1cc2c(s1)CCN(C(C(=O)C1CC1)c1ccccc1F)C2", + "Cc1ccc(N)cc1C(=O)N[C@H](C)c1cccc2ccccc12", + "CCC1C/C(=C\\c2cccnc2)C(=O)/C(=C/c2cccnc2)C1", + "O=C(NCc1ccccc1)C(Cc1ccccc1)n1cccc1", + "Cc1[nH]c2ccccc2c1C1CCC(=O)N1Cc1ccccc1", + "C(#CCn1c2ccccc2c2ccccc21)CN1CCOCC1", + "Cc1cc(NCc2ccccc2)cc(=O)n1Cc1ccccc1", + "Cc1ccc(CN2CCc3[nH]c4ccccc4c(=O)c3C2)cc1", + "COc1ccccc1Nc1c2c(nc3ccccc13)CCCC2", + "Cn1cc(C2CCC(=O)N2Cc2ccccc2)c2ccccc21", + "N#CC1OC2(CCN(Cc3ccccc3)CC2)c2ccccc21", + "Cc1c(C)n2c3c(cc(NC(=O)c4ccccc4)cc13)CCC2", + "CN1CCN(c2cc3ccccc3c(=O)c3ccccc23)CC1", + "Cc1ccc2cccc(NC(=O)c3ccc(OC(C)C)cc3)c2n1", + "COc1cccc(-c2[nH]c3ccccc3c2C2CCC(=O)N2C)c1", + "O=C(CN1CCCCC1)Nc1cccc2c1C(=O)c1ccccc1-2", + "CC(C)COc1ccc(C(=O)Nc2cccc3ncccc23)cc1", + "COc1cc2c(cc1OC)CN(c1ccnc3ccccc13)CC2", + "Cc1ccc(C2Nc3ccccc3NC3=C2C(=O)OC(C)C3)cc1", + "Cc1ccc(OC(C)C(=O)Nc2cccc3cccnc23)c(C)c1", + "Cc1ccccc1CNC(=O)CCc1conc1-c1ccccc1", + "COc1cccc(-c2ccc(=O)n(Cc3cc(C)ccc3C)n2)c1", + "COc1ccc(CCC(=O)Nc2cccc3ccc(C)nc23)cc1", + "CCCCc1c(O)cc(-c2ccncc2)n(-c2ccccc2)c1=O", + "CCc1ccccc1N1C(=O)CC(N2CCc3ccccc32)C1=O", + "CCOC(=O)c1cnc2ccccc2c1NCCc1ccccc1", + "CCC(C(=O)NCc1ccc(-c2ccoc2)nc1)c1ccccc1", + "O=C(Nc1ccccc1N1CCCCC1)c1cc2ccccc2o1", + "CCCc1ccc(C(=O)NCc2ccc(-c3ccoc3)nc2)cc1", + "O=C(CCC(=O)c1ccccc1)NCCc1c[nH]c2ccccc12", + "Cc1ccc2c(NC(=O)c3ccc(OC(C)C)cc3)cccc2n1", + "O=C(NCCc1ccc(O)cc1)C(c1ccccc1)n1cccc1", + "Cc1cc(C)c(NC(=O)COc2cccc3cccnc23)c(C)c1", + "COc1ccc2c(c1)C1=NN(C(C)=O)C(c3ccccc3)C1CC2", + "O=C1CCCN1c1ccc(NC(=O)C2(c3ccccc3)CC2)cc1", + "CCOC(=O)c1cccc(Nc2cc(C)nc3ccc(C)cc23)c1", + "COc1ccc2cc(C(C)C(=O)NCc3ccccn3)ccc2c1", + "CCC(Oc1ccccc1)C(=O)Nc1nc(-c2ccccc2)c(C)s1", + "O=S(=O)(NCc1cccnc1-c1cccs1)c1ccc2c(c1)CCCC2", + "CCOc1ccc(Sc2c(NC(C)=O)c3ccccc3n2C(C)=O)cc1", + "Cc1cc(=O)[nH]c2c(C)cc(S(=O)(=O)N3CCc4ccccc4C3)cc12", + "Cc1cccc2sc(N3CC(OC(=O)C(C)Oc4ccccc4)C3)nc12", + "COc1cc(C)n(CCNC(=O)c2ccc(-c3ccsc3)cc2)c(=O)c1", + "COc1cc(NC(=O)NCc2ccccc2-c2ccsc2)cc(OC)c1", + "NC(=O)C1CCN(C(=O)c2ccccc2-c2ccccc2C(=O)O)CC1", + "O=C(O)c1cccc(C(=O)Nc2cccc(C(=O)N3CCCCC3)c2)c1", + "COc1ccccc1OCCN(C)C(=O)c1cc(=O)[nH]c2ccccc12", + "COc1cc(-c2cc(-c3cccc(O)c3)cnc2N)cc(OC)c1OC", + "COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1ccccc1OC", + "COc1ccc2c(ccn2CC(=O)N[C@@H](Cc2ccccc2)C(=O)O)c1", + "Cc1ccccc1OCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O", + "COC(=O)c1ccc(C(=O)Nc2ccccc2C(=O)N2CCCC2)cc1", + "COc1cc(/C=C/C(=O)NCCc2c[nH]c3ccc(O)cc23)ccc1O", + "COCCn1c(C)cc(C)c(C(=O)Nc2ccc3occc(=O)c3c2)c1=O", + "COc1ccc(OCC(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)cc1", + "COc1ccc(-c2nc(CCNC(=O)c3cccc(S(C)(=O)=O)c3)co2)cc1", + "COc1cc2cc(C(=O)N[C@H](C(=O)O)c3ccccc3)[nH]c2c(OC)c1OC", + "CCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(NCc2ccc3c(c2)OCO3)s1", + "Cc1ccc(C(=O)NCCc2sc(-c3ccccc3)nc2C)cc1", + "CCN(C(=O)Cc1ccccc1)c1nc(-c2ccc(C)cc2)cs1", + "Cc1cc(C)c(NC(=O)CSc2nccc3ccccc23)c(C)c1", + "CC1CCc2nc(NC(=O)Cc3cccc4ccccc34)sc2C1", + "CCC(C(=O)NCc1ccnc(-c2cccs2)c1)c1ccccc1", + "CN=C(SCC(=O)c1ccccc1)c1c(C)n(C)c2ccccc12", + "CCN(C(=O)CCc1ccccc1)c1nc(-c2ccccc2)cs1", + "CCC(C(=O)NCc1cccnc1-c1ccsc1)c1ccccc1", + "CC(C)c1ccc(-c2c(N)nnc3c4ccccc4n(C)c23)cc1", + "CCCCn1c(-c2cccc(C)c2)nc2nc3ccccc3nc21", + "CCC(C)n1c(-c2ccc(C)cc2)nc2nc3ccccc3nc21", + "c1ccc(N2CC3CCN(c4nccc5ccccc45)C3C2)nc1", + "O=C(NC1CCc2nc[nH]c2C1)c1cc(C2CC2)nc2ccccc12", + "O=C1CCCc2cc(NCc3ccn(-c4ccccc4)n3)ccc2N1", + "Cc1ccccc1C1(C(=O)NCc2ccc(-n3ccnc3)nc2)CC1", + "Cc1ccc2oc(N3CCC(c4nc5ccccc5[nH]4)CC3)nc2c1", + "Cc1cnn(C2CCN(C(=O)c3cncc(-c4ccccc4)c3)C2)c1", + "CC(c1cccc(C#N)c1)N(C)C(=O)CCc1[nH]nc2ccccc12", + "O=C(c1ccc(/C=C/c2n[nH]c3ccccc23)cc1)N1CCNCC1", + "CCCCc1nnc(-c2cc3ccccc3n2Cc2ccccn2)o1", + "Cc1ccc(-c2nc3n(C)c4ccccc4n3c2CCC(N)=O)cc1", + "Cc1ccc(-c2ccc(C(=O)N3CC(Cn4ccnn4)C3)cc2)cc1", + "Cc1ccc(-n2nnc(C(=O)NCc3ccccc3)c2C2CC2)cc1", + "Cc1cc(C)c(C(=O)NCc2nccnc2-c2cccnc2)c(C)c1", + "Cn1cc(C(=O)NCCc2nc3ccccc3n2C)c2ccccc21", + "Cc1cc(N(C)CC2COc3ccccc3O2)nc(-c2cccnc2)n1", + "O=C(NC1CCN(C(=O)c2ccccc2)CC1)c1cc2cccn2cn1", + "Cc1nn(-c2ccccc2)c2ncc(C(=O)N3CCOCC34CC4)cc12", + "O=C(NC(CN1CCCC1=O)c1ccccc1)c1cccc2cn[nH]c12", + "Cc1ccncc1C(=O)N1CCC(n2cnc3ccccc3c2=O)CC1", + "CC(NC(=O)c1ccc(Nc2ncccn2)cc1)C(O)c1ccccc1", + "O=C(NC1CC(Cn2cccn2)C1)c1ccc(Oc2cccnc2)cc1", + "CCc1c(-c2ccc(C(=O)NC)nc2)cnc(N)c1-c1ccc(O)cc1", + "CCCn1cnc2ccc(-c3noc(C(C)Oc4ccccc4)n3)cc21", + "CN(C)c1cccc(-c2nc(C3CC(=O)N(c4ccccc4)C3)no2)c1", + "CCCn1cnc2cc(-c3noc(COc4cccc(C)c4)n3)ccc21", + "Cc1ccc(NC(=O)N2CC(c3nc(Cc4ccccc4)no3)C2)cc1", + "Cc1ccc(C(=O)Nc2c(C(=O)N(C)C)cnn2-c2ccccc2)cc1", + "Cc1ccccc1NC(=O)c1cc(C(=O)Nc2ccccc2C)n(C)n1", + "Cc1cccc(NC(=O)Nc2nccn(-c3cc(C)cc(C)c3)c2=O)c1", + "Cc1cc(NC(=O)C(C)n2nc3c(cc2=O)CCC3)c2ccccc2n1", + "Cn1cc(-c2ncccc2CNC(=O)CCC(=O)c2ccccc2)cn1", + "CCc1cc(=O)n(CC(=O)Nc2ccccc2C)c(-c2ccncc2)n1", + "Cc1[nH]c2ccccc2c1/C=N/NC(=O)CCC(=O)Nc1ccccc1", + "Cc1ccc(NC(=O)c2cc(C(=O)Nc3ccc(C)cc3)n(C)n2)cc1", + "Cc1cc(N2CC3C(=O)N(c4ccccc4)C(=O)C3C2)nc(C2CC2)n1", + "Cn1cccc(C(=O)N2CC(n3c(C4CC4)nc4ccccc43)C2)c1=O", + "Cc1ccccc1CC(=O)N1CCC(c2nc(-c3ccncc3)no2)C1", + "CN(C)C(=O)c1ccc(CNC(=O)c2ncsc2Nc2ccccc2)cc1", + "COc1ccc(N(C)c2nnc(-c3ccc(NC(=O)C4CC4)cc3)s2)cc1", + "O=C(Oc1nsnc1N1CCCCC1)N(c1ccccc1)c1ccccc1", + "Cc1nc(-c2ccccc2NC(=O)CC2CSc3nc(C)c(C)c(=O)n32)cs1", + "COc1ccc2c(c1)CC(C(=O)NCc1ccnc(-n3ccnc3)c1)CO2", + "COc1ccccc1Cn1cnc2cc(C(=O)N3CCNC(=O)C3)ccc21", + "Cc1nccn1-c1ccnc(C(=O)NCCc2ccc3c(c2)OCCO3)c1", + "CCOC(=O)c1ccc(NC(=O)NCc2ccc(-n3cccn3)cc2)cc1", + "CC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc3c(ccn3C)c2)c(O)cc1O", + "CON=C(N)c1ccc(-c2ccc(-c3ccc(C(N)=NOC)cc3)o2)cc1", + "Cc1nn(-c2ccccc2)nc1C(=O)Nc1cccc(C2OCCCO2)c1", + "COc1ccc(C(=O)N2CCN(c3ccc(-c4ccco4)nn3)CC2)cc1", + "COc1ccccc1OCc1nc(-c2ccc3ncn(C(C)C)c3c2)no1", + "COc1cc(N2CCOCC2)ccc1NC(=O)c1csc(-c2cccnc2)n1", + "Cc1cc(NC(=O)C2CCCC2)n(-c2nc(-c3ccc4c(c3)OCO4)cs2)n1", + "Cc1cccc(-c2noc(C3CCCN3C(=O)CNC(=O)c3cccs3)n2)c1", + "COc1ccc(NC(=O)CSc2cc(-c3ccccn3)nc(C)n2)cc1OC", + "CCOc1ccc2nc(N(CCCn3ccnc3)C(=O)c3ccco3)sc2c1", + "COc1ccccc1-c1noc(C2CCCN2C(=O)CSc2ccncc2)n1", + "COc1ccccc1N1CC(C(=O)N2CCC(=O)Nc3ccncc32)CC1=O", + "O=C(N[C@H]1CCCC[C@H]1C(=O)O)c1c[nH]n2c(=O)cc(-c3ccccc3)nc12", + "COCCn1c(=O)c2cc(C(=O)NC(C)c3ccco3)nn2c2ccccc21", + "CCOc1ccccc1C(=O)N1CCN(C(=O)c2cnc3sccn3c2=O)CC1", + "COc1ccc(OC)c(-c2nnc3n2N=C(c2ccc(OC)c(OC)c2)CS3)c1", + "CCn1c(=O)n(CC)c2cc(NC3=C(C(N)=O)S(=O)(=O)c4ccccc43)ccc21", + "C/C(=N\\NC(=O)c1c(-c2ccccc2)noc1C)c1ccc(NS(C)(=O)=O)cc1", + "COc1ccc(OC)c(S(=O)(=O)NCc2c(-c3ccccc3)nc3sc(C)nn23)c1", + "Cn1c(=O)n(C)c2cc(S(=O)(=O)NC(Cc3c[nH]c4ccccc34)C(=O)O)ccc21", + "Cc1nc(-n2cnc3cc(C)c(C)cc32)c2c3c(sc2n1)CCCC3", + "Cc1ccccc1Nc1nc(NCc2ccccc2)nc2c1cnn2C", + "Cc1ccc(Nc2nc(Nc3ccccc3C)c3cnn(C)c3n2)cc1", + "Cc1ccc(Nc2nc(Nc3ccccc3)nc3c2cnn3C)c(C)c1", + "Cc1ccc(Nc2nc(Nc3ccccc3)c3cnn(C)c3n2)cc1C", + "Cc1cc(N2CC(n3c(C4CC4)nc4ccccc43)C2)n2nccc2n1", + "Cn1c(N2CCC(c3ccc4cccnc4n3)CC2)nc2cccnc21", + "CN1CCN(c2nc3ccccc3c3nc(-c4ccccc4)nn23)CC1", + "Cc1cc(-c2ccccc2)nnc1C(=O)N1CCN(c2ncccn2)CC1", + "O=C(NCCc1c[nH]c2ccccc12)C(Cn1cnnn1)c1ccccc1", + "O=C(NCc1cccnc1-n1ccnc1)Nc1cccc(C(=O)NC2CC2)c1", + "O=C(O)c1cccc(Nc2nc(Nc3ccccc3)nc(N3CCCC3)n2)c1", + "COc1ccc(NC(=O)CCCc2c[nH]c3ccccc23)cc1-n1cnnn1", + "COc1cc(OC)cc(-n2nnc(-c3nsc(Nc4ccccc4OC)n3)c2C)c1", + "COC(=O)c1ccc(NC(=O)Cn2cnc3nc(N4CCCC4)ncc3c2=O)cc1", + "Cc1nnc(-c2sc(NC(=O)[C@H](C(C)C)n3c(=O)[nH]c4ccccc4c3=O)nc2C)o1", + "CO/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nc(C)c(CC(=O)O)s3)CS[C@H]12)c1csc(N)n1", + "CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nc(C)c(CC(=O)O)s3)CS[C@H]12)c1csc(N)n1", + "COc1ccc(Nc2nc(Nc3ccc(OC)cc3)nc(Sc3nncn3C)n2)cc1", + "COc1c(O)ccc2c(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)cc3oc12", + "COc1cc(O)c2c(=O)c3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc(O)c3oc2c1", + "COc1cc2c(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)cc3oc2cc1O", + "CC(C)=CCc1c(O)ccc(C(=O)/C=C/c2ccc(O)cc2)c1O", + "CC(C)=CCc1cc2c(cc1O)O[C@H](c1ccc(O)cc1)CC2=O", + "CC(C)=CCc1c(O)ccc2c1O[C@H](c1ccc(O)cc1)CC2=O", + "CC(C)=CCc1cc(C2CC(=O)c3ccc(O)cc3O2)ccc1O", + "CC(C)=CCc1cc(C(=O)/C=C/c2ccc(O)cc2)c(O)cc1O", + "CC(C)=CCc1c(O)cc(O)c2c1O[C@H](c1ccc(O)cc1)CC2=O", + "CCCc1cc2c(=O)c(-c3ccc(C(=O)OCC)o3)coc2cc1OC", + "COC1=C(O)c2c(O)c3c(c4c(C)cc(O)c(c24)C1=O)OC(C)C3(C)C", + "COc1cc(C(=O)/C(C)=C(/C)C(=O)c2ccc(O)c(OC)c2)ccc1O", + "Cc1ccc(Br)c(C(=O)N2CCC(C(=O)N(C)c3ccccc3)C2)c1", + "CC(=O)c1c(C)nn(CC(O)COc2ccc3cc(Br)ccc3c2)c1C", + "Cc1ccc(-n2nnnc2CN2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)cc1", + "O=C(CCc1ccc(F)c(Cl)c1)N1CCC2CN(c3ccccn3)CC21", + "O=C(NCc1ccc(Cl)cc1)NCC1CC(=O)N(Cc2ccc(F)cc2)C1", + "COc1ccc(F)cc1C(=O)N1CCN(C(C(N)=O)c2ccc(Cl)cc2)CC1", + "CCOC(=O)c1c(NC(=O)C2CC(=O)N(c3ccc(Cl)cc3)C2)sc(C)c1C", + "O=S1(=O)C[C@H](NCCc2c[nH]c3ccccc23)[C@@H](S(=O)(=O)c2ccc(Cl)cc2)C1", + "O=C(Nc1ccccc1C(=O)O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl", + "Cc1ccc(Cl)cc1N1CCC(CNC(=O)c2c[nH]c3ncccc23)C1", + "CC(C)c1c(NC(=O)Nc2ccc(Cl)cc2)c(=O)n(-c2ccccc2)n1C", + "O=C(NCc1ccccc1)N1CCN(Cc2nc3cc(Cl)ccc3o2)CC1", + "COC(=O)[C@H](CCSC)NC(=O)c1cnn(-c2ccc(Cl)cc2)c1-n1cccc1", + "CCCNC(=O)Nc1ccc(Oc2ncnc3cc(OC)c(OC)cc23)cc1Cl", + "COc1ccc(-n2nnc(C(=O)N3CCN(c4cc(Cl)ccc4C)CC3)n2)cc1", + "CC(C)OC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1", + "COc1ccc(-c2ccc(C(=O)NCCC3(O)CCC3)c(F)c2)c(F)c1", + "COc1ccc(C(=O)O)cc1S(=O)(=O)Nc1cc(C(F)(F)F)ccc1N1CCCCC1", + "O=c1[nH]c2ccccc2n1CCN1CCN(c2cccc(C(F)(F)F)c2)CC1", + "Cc1nc(C(=O)N2CC3CN(Cc4ccccc4)CC3C2)cc(C(F)(F)F)n1", + "O=C(Cn1nc(C(=O)N2CCOCC2)cc1C1CC1)Nc1cccc(C(F)(F)F)c1", + "COc1cccc(N2CCN(S(=O)(=O)c3cc(-c4cc(C(F)(F)F)[nH]n4)sc3C)CC2)c1", + "Cc1nc(NCc2cnn(Cc3ccc(C(F)(F)F)nc3)c2)nc2c1NC(=O)[C@H](C)N2C", + "CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3nccnc3N(C)S(C)(=O)=O)n2)cc1", + "O=C(NCC1(c2cc(F)cc(C(F)(F)F)c2)CC1)Nc1cc(C2CCOCC2)on1", + "CN(C)CCC[C@@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21", + "CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21", + "Cc1ccc(F)cc1NC(=O)C1CCCN1C(=O)Cc1ccccc1", + "Cc1ccc(CN2CC(C(=O)CNc3ccc(F)cc3)CC2=O)cc1", + "COc1cc(CSc2ncc(CO)n2Cc2ccc(F)cc2)cc(OC)c1", + "COCCCNC(=O)Cn1cc(S(=O)(=O)c2ccc(F)cc2)c2ccccc21", + "COc1ccc(F)cc1S(=O)(=O)N1C[C@H]2CC(NC(=O)c3ccccc3)[C@@H]1C2", + "O=S1(=O)C[C@H](NCCc2c[nH]c3ccccc23)[C@@H](S(=O)(=O)c2ccc(F)cc2)C1", + "Cc1ccc(F)cc1C1(c2noc(C3CCc4cnn(C)c4C3)n2)CC1", + "CC(C(=O)N1CCNC(c2cccc(F)c2)C1)n1cnc2ccccc21", + "Cc1c(C(C)NC(=O)c2onc3c2CCCC3)cnn1-c1ccc(F)cc1", + "O=C(Nc1ccc(F)cc1)NC1CCN(C(=O)N2CCc3ccccc32)C1", + "Cc1c(C(=O)N2CCCC(c3n[nH]c(C4CC4)n3)C2)oc2ccc(F)cc12", + "COc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCC(O)CC2)n1", + "Cc1cc(CN2CCC(COc3ccc(-c4cccc(F)c4)nn3)C2)no1", + "COc1cc(F)ccc1N1CCN(C(=O)c2ccc3[nH]c(=O)n(C)c3c2)CC1", + "Cn1c(=O)oc2cc(NC(=O)NCC3CCN(c4ccc(F)cc4)C3)ccc21", + "COC(=O)[C@H](CCSC)NC(=O)c1cnn(-c2ccc(F)cc2)c1-n1cccc1", + "COC(=O)[C@H](CCSC)NC(=O)c1cnn(-c2ccccc2F)c1-n1cccc1", + "C[C@@H]1CCc2ncc(F)cc2[C@H]2CCCN2c2ccn3ncc(c3n2)C(=O)N1", + "Cn1c(N2CC[C@@H](Nc3nccc(-c4ccccc4F)n3)C2)cc(=O)n(C)c1=O", + "Cc1nnc(C(=O)NC(C)(C)c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)o1", + "CN(C)CCC=C1c2ccccc2C=Cc2ccccc21", + "C[C@@H](N[C@H](C)c1cccc2ccccc12)c1ccccc1", + "Cc1nn(-c2cc(C)c3ccccc3n2)c2c1C1C(C2)C1(C)C", + "Cc1ccc(-c2nnc(N3CCCC3)c3ccccc23)cc1C", + "Cc1nc2ccccc2n1C1CN(C2Cc3ccccc3C2)C1", + "CC1CCCCN1c1nc(-c2ccccc2)nc2ccccc12", + "O=C1CC(CC(=O)N(Cc2ccccn2)C2CC2)c2ccccc2N1", + "O=C(N[C@@H]1CC(Cn2ccnc2)C[C@H]1O)c1ccc2ccccc2c1", + "O=C(Nc1cccc(OCc2cn3ccccc3n2)c1)C1CCCC1", + "COC1CCCN(C(=O)c2ccc(-n3cnc4ccccc43)cc2)C1", + "O=C1NCCN1c1cccc(NC(=O)C2(c3ccccc3)CCC2)c1", + "COc1cccc(C2CCN(c3ncnc4ccccc34)C2)c1OC", + "CN1CCc2c(c3ccccc3n2Cc2ccc(C(=O)NO)cc2)C1", + "Cc1cccc(-c2[nH]c(C(C)(C)C)nc2-c2ccc3c(c2)OCO3)n1", + "CCOc1ccc(N2CC(c3nc4ccc(C)cc4[nH]3)CC2=O)cc1", + "CCC(C(=O)Nc1c(C)nc2ccc(C)cn2c1=O)c1ccccc1", + "CN1CCN(C(=O)c2cc3cc(Oc4ccccc4)ccc3[nH]2)CC1", + "CCC(C(=O)Nc1ccccc1Cc1nc(C)no1)c1ccccc1", + "Cc1ccc2nc(NCC(=O)OC(C)C)nc(-c3ccccc3)c2c1", + "Cc1c(NC(=O)C2CCCCC2)cccc1-c1nc2ncccc2o1", + "Cc1c(/C=N/NC(=O)C(C)Oc2ccccc2)c2ccccc2n1C", + "Cc1cccc(OCC2CCCN(C(=O)c3cccc(C#N)c3)C2)n1", + "Cc1ccc(-c2cc(=O)n(CC(=O)Nc3ccc(C)c(C)c3)[nH]2)cc1", + "c1ccc(COc2ccc(-c3noc(CN4CCCC4)n3)cc2)cc1", + "CCc1nc(OCC(=O)N(CC)c2ccccc2)c2ccccc2n1", + "Cc1ccc(C(=O)N2CCC(N=C3NS(=O)(=O)c4ccccc43)CC2)cc1", + "CCOc1ccccc1S(=O)(=O)Nc1cccc(-c2cnc3n2CCC3)c1", + "CCOc1ccccc1C(=O)N1CCC(c2nnc(-c3ccsc3)o2)CC1", + "O=c1ccc(-c2ccccc2)nn1CCNS(=O)(=O)CCc1ccccc1", + "O=C(NCCn1cnc2ccsc2c1=O)C1(c2ccccc2)CCOCC1", + "COC(=O)c1c(NC(=O)c2nc3ccccc3s2)sc2c1CCN(C(C)C)C2", + "O=S(=O)(c1ccc2c(c1)CCCC2)N1CC(c2nc(Cc3cccs3)no2)C1", + "COc1cc(CNC(=O)c2nn(C)c(=O)c3ccccc23)cc(OC)c1OC", + "CN1C(=O)C(C)(C)Oc2c(-c3cn(C)c(=O)c4[nH]ccc34)cc(S(C)(=O)=O)cc21", + "CS(=O)(=O)Nc1ccc(CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1", + "COc1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4[nH]c(=O)sc4c3)CC2)c1", + "CCOC(=O)OC(C)OC1=C(C(=O)Nc2ccccn2)N(C)S(=O)(=O)c2ccccc21", + "O=C(NCC1CCCN(c2nccs2)C1)c1ccc(-c2cccs2)cc1", + "CC(C)(C)n1nc(Cc2cccc3ccccc23)c2c(N)ncnc21", + "CN1CCN(c2nnc(-c3ccccc3)c(-c3ccccc3)n2)CC1", + "c1cnc2nc(C3CCN(c4ccnc(C5CC5)n4)CC3)ccc2c1", + "CCCc1cc(-n2ccnc2CC)n2ncc(-c3ccccc3)c2n1", + "c1ccc2c(N3CCN(c4ccc(C5CC5)nn4)CC3)ccnc2c1", + "Cc1cccc(-c2nnc3n2CC(C(=O)Nc2cc(C)ccn2)CC3)c1", + "CCC1c2ccccc2CCN1C(=O)Cc1ccc(-n2cnnn2)cc1", + "CC1CCC(c2ccccc2)N(C(=O)c2cccc(-n3cncn3)n2)C1", + "Cc1ccc2nc(C(=O)N3CCN(c4ccnc(C)n4)CC3)ccc2c1", + "O=C(NCc1ccnc(-n2cccn2)c1)N(Cc1ccccc1)C1CC1", + "O=C(Cc1[nH]nc2ccccc12)N1Cc2ncccc2N2CCC[C@H]2C1", + "O=C1CC(c2ccccc2)N(Cc2ncnn2-c2ccccc2)CCN1", + "CC1(c2ccccc2)CC(NC(=O)Cc2ccc(-n3cnnn3)cc2)C1", + "CC(C)C(NC(=O)Cc1c[nH]c2ccccc12)c1nnc2ccccn12", + "CC(C)CC(NC(=O)c1c[nH]c2ccccc12)c1nnc2ccccn12", + "CN(C(=O)c1ccc(Cn2ccnc2)cc1)C1CN(c2ccccn2)C1", + "CN(C(=O)c1cc(-c2ccccc2)nn1C)C1CN(c2ccccn2)C1", + "Cn1nc(C(=O)N2CCC3CN(c4ccccn4)CC32)c2ccccc21", + "O=C(c1nnn(Cc2ccccc2)c1-c1ccncc1)N1CCCCC1", + "Cc1cc2ncc(CCCNC(=O)Cn3ccc4ccccc43)cn2n1", + "c1ccc(-c2cc(OCC3CCN(c4cnccn4)CC3)ncn2)cc1", + "CC(C)n1cnc2cc(CNC(=O)c3nn(C)c4ccccc34)ccc21", + "CC(C)(C)c1cc(C(=O)Nc2cccc(C(=O)Nc3ccncc3)c2)n[nH]1", + "Cc1cccc(Oc2ccc(C(=O)NC3CCc4nnc(C)n4C3)nc2)c1", + "Cc1nc(-c2cc3ccccc3nc2N2CCN(C(=O)C3CC3)CC2)no1", + "CC(Nc1nc(-c2cccnc2)nc2c1CCC2)c1cccc(S(N)(=O)=O)c1", + "Cc1nnc(CNCCN2C(=O)c3cccc4c(N(C)C)ccc(c34)C2=O)s1", + "CSc1ccccc1C(=O)N1CCN(c2ccc3nnn(C)c(=O)c3c2)CC1", + "O=C(CNC(=O)c1ccccc1)NC1CCN(c2nc3cccnc3s2)CC1", + "Cc1c(C(=O)N2CCN(c3ccccn3)CC2)sc2nc3n(c(=O)c12)CCC3", + "O=C(c1csc(-c2ccc3c(c2)OCCO3)n1)N1CCCC(Cn2ccnn2)C1", + "COc1ccccc1-c1ccc(N2CCN(S(=O)(=O)c3cccnc3)CC2)nn1", + "Cc1cn2nc(C(=O)Nc3ccc4c(c3)OCCO4)cc2c(N2CCSCC2)n1", + "Nn1c(SCC(=O)NC(=O)NCc2ccccc2)nc2sc3c(c2c1=O)CCCC3", + "O=C(Nc1nc2ccccc2n1CCN1CCOCC1)c1cccc([N+](=O)[O-])c1", + "COc1ccccc1-n1nnc(C(=O)NCC2COCCO2)c1-c1ccccn1", + "CSCCC(NC(=O)Cc1c[nH]c2ccccc12)c1nnc2ccccn12", + "Cc1ccc(N2CC(N(C)C(=O)c3sc(-c4ccccc4)nc3C)C2)nn1", + "CCc1nc(-n2nnc3cc(C)c(C)cc32)c2c3c(sc2n1)CCCC3", + "Cn1cc(-c2nn(C)cc2C(=O)NCc2cccc(Cn3cccn3)c2)cn1", + "C[C@@H]1COCCN1c1cc(-c2ccnn2C)c2ccnc(-c3ccn[nH]3)c2n1", + "Cc1ccnc(N2CC3CN(C(=O)c4cnn(-c5ccccc5)n4)CC3C2)n1", + "Cn1cnc2ncnc(N3CCC(N4CC(=O)N(c5ccccc5)C4=O)CC3)c21", + "Cc1ccc(Nc2nccc(N(C)c3ccc4c(C)[nH]nc4c3)n2)cc1S(N)(=O)=O", + "Cn1cc(C(CO)Nc2nc(-c3cnccn3)nc3sc4c(c23)CCCC4)cn1", + "CC1=CC(C)(C)Nc2ccc(OC(=O)c3cccc(C)c3)cc21", + "O=C(Cc1coc2ccc3ccccc3c12)NC1CCCCC1", + "CC(C)(C)N(Cc1ccccc1)C(=O)c1cc2ccccc2o1", + "CC(Cc1csc2ccccc12)NC(=O)C(C)Oc1ccccc1", + "CC(Cc1cc2ccccc2o1)NC(=O)CSCc1ccccc1", + "CCCOc1ccn2c(C(C)=O)cc(-c3cccc(OC)c3)c2c1", + "COc1ccccc1C(=O)Oc1ccc2c(c1)C(C)=CC(C)(C)N2", + "COc1ccc(C2CC(=O)N(c3ccc(C)cc3C)C(=O)C2)cc1", + "COC(=O)C1CCCN(C(=O)c2ccc(-c3ccccc3)cc2)C1", + "COc1ccc(CCc2cc(=O)c3ccccc3n2C)cc1OC", + "O=C(Nc1cccc(C2OCCCO2)c1)C1(c2ccccc2)CC1", + "CC(CN(C)Cc1ccccc1)OC(=O)c1cc2ccccc2o1", + "CCOc1ccccc1C(=O)NC(C)Cc1cc2ccccc2o1", + "CCOc1ccc2ccccc2c1C(=O)NC(C)Cc1ccoc1", + "CCOC(=O)C1CCCN1C(=O)c1ccc(-c2ccccc2)cc1", + "CN1CCC(OC(=O)C2c3ccccc3Oc3ccccc32)CC1", + "O=C(O)C1CCCCC1C(=O)Nc1ccccc1-c1ccccc1", + "COc1ccc(CNC(=O)c2oc3c(C)c(C)ccc3c2C)cc1", + "O=C(NCC1(O)CSCCSC1)C1c2ccccc2Oc2ccccc21", + "COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC", + "Cc1cccc(OCC(=O)N(Cc2ccco2)Cc2ccc(C)o2)c1", + "CCOC(=O)COc1cccc2c1CCN(Cc1ccccc1)C2=O", + "Cc1ccc(NC(=O)CCCC(=O)OCC(=O)c2ccccc2)cc1", + "CCCC(=O)Nc1ccc2c(c1)C(=O)CC(c1ccc(OC)cc1)O2", + "CC(Oc1ccccc1)C(=O)N1CCC(c2ccc3c(c2)OCO3)C1", + "COC(=O)c1ccc(C(=O)NC(C)Cc2ccc3c(c2)CCO3)cc1", + "CCOc1ccccc1C(=O)NCC(C)(O)c1cc2ccccc2o1", + "CC(C)c1ccc(OCC(=O)NCc2ccc(-c3ccco3)o2)cc1", + "COC(=O)c1ccc(C(=O)NCC2(O)CCc3ccccc3C2)cc1", + "COc1ccc2c(c1OC)CC1c3c(cc4c(c3-2)OCO4)CCN1C", + "COc1cc2c(cc1OC)C1Cc3ccc4c(c3CN1CC2)OCO4", + "COc1cc2c(cc1OC)-c1c3c(cc4c1[C@@H](C2)N(C)CC4)OCO3", + "CS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccsc2)Cc2ccco2)cc1", + "CC(C)C[C@@H](NCc1c(O)ccc2c1oc(=O)c1ccccc12)C(=O)O", + "O=C(Cc1ccc2c(c1)OCCCO2)N[C@@H](Cc1ccccc1)C(=O)O", + "O=C(OCc1ccccc1)[C@@H]1C[C@@H](O)CN1C(=O)OCc1ccccc1", + "COc1cc2c(cc1O)C1(Cc3ccc4c(c3C1O)OCO4)[N+](C)([O-])CC2", + "Cc1ccc(NC(=O)C2(NC(=O)c3ccccn3)CCCCC2)cc1Br", + "CNC(=O)N1N=C(c2ccc(Br)cc2)c2cc(OC)c(OC)cc2C[C@@H]1C", + "CNC(=O)N1N=C(c2ccc(Br)cc2)c2cc(OC)c(OC)cc2CC1C", + "Cc1cc(C)n(C(CNC(=O)CCc2ccccc2Br)c2cccs2)n1", + "Cc1ccc(CNCC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)nc1", + "CC(NC(=O)Cc1c(F)cccc1Cl)C(=O)N1CCN(c2ccccn2)CC1", + "CC(C)(C)NCc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1O", + "CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O", + "CNC(=O)c1cccc(NC(=O)N2CCC(Oc3ccccc3Cl)CC2)c1", + "CCOc1ccccc1NC(=O)NCC1CC(=O)N(c2ccc(Cl)cc2)C1", + "O=C(NC1CC(=O)N(c2ccc(Cl)cc2)C1)N(CCO)Cc1ccccc1", + "COc1ccc(NS(=O)(=O)c2sc3ccc(Cl)cc3c2C)cc1N1CCNCC1", + "Cc1ccc(Cl)cc1N1CCC(CNC(=O)c2c(C)nn3cccnc23)C1", + "O=C(CCc1ccccc1)N1CCCN(c2nnc3ccc(Cl)cn23)CC1", + "CCc1ccc(C(=O)N2CCCN(c3nnc4ccc(Cl)cn34)CC2)cc1", + "Cc1cc(C)n(-c2nc(C)c(C)c(=O)n2CC(=O)NCc2ccccc2Cl)n1", + "Cc1ccc(NC(=O)Cn2nc3ccc(SC4CCCCC4)nn3c2=O)c(Cl)c1", + "Cc1nc(-c2nnn(-c3ccc(Cl)cc3)c2C)sc1C(=O)NC1CCCCC1", + "Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCNCC2)n1", + "O=C(c1ccc(Cl)cc1)N(Cc1ccccc1)C1CCCCC1", + "CC1CCCCN1C(=O)c1cccc(COc2ccccc2Cl)c1", + "Cc1cc(OCC(=O)NC2CCCc3ccccc32)cc(C)c1Cl", + "O=C(c1ccc(Cl)cc1)N1CCC(CCOc2ccccc2)CC1", + "CC(NC(=O)COc1ccc(Cl)cc1)c1ccc2c(c1)CCCC2", + "Cc1cc(Cl)ccc1OCCCC(=O)N1CCCc2ccccc21", + "Cc1ccccc1CCC(=O)N1CCC(S(=O)(=O)c2ccc(Cl)cc2)C1", + "Cc1ccc2c(c1CCC(=O)O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C2", + "CC(Oc1ccccc1)C(=O)N1CCC(c2ccccc2Cl)S(=O)(=O)CC1", + "Cc1ccc(C)c(S(=O)(=O)N2CCCC2CNC(=O)c2c(F)cccc2F)c1", + "O=C(NC1CC1)c1ccc(N2CCC(NCc3ccc(F)c(F)c3)C2)nc1", + "CON(C)C(=O)N1N=C(c2cc(F)ccc2F)S[C@]1(CCCN)c1ccccc1", + "CON(C)C(=O)N1N=C(c2cc(F)ccc2F)S[C@@]1(CCCN)c1ccccc1", + "CCc1c[nH]c2ncnc(N3CC[C@](N)(CNC(=O)c4ccc(F)cc4F)C3)c12", + "CN(C)c1cccc(C(=O)N2CCC(COc3cccc(C(F)(F)F)n3)C2)c1", + "O=S(=O)(CCc1ccccc1)N1CCC2CN(c3ccc(C(F)(F)F)cn3)CC21", + "COc1ccc(S(=O)(=O)N2CC3CN(c4ccc(C(F)(F)F)cn4)CC3C2)cc1C", + "CCOC(=O)C1CCN(C(=O)Cc2csc(Nc3cccc(C(F)(F)F)c3)n2)CC1", + "O=C(NCCS(=O)(=O)N1CCN(c2ccccc2)CC1)c1ccccc1C(F)(F)F", + "CC1CCCN(C(=O)C(C)Sc2nc(-c3ccccc3)cc(C(F)(F)F)n2)C1", + "CN1CCC(CNc2ccc3ncc(-c4cccc(OC(F)(F)F)c4)n3n2)CC1", + "Cc1cc(N2CCN(CCO)CC2)n2nc(C(F)(F)F)c(-c3ccccc3)c2n1", + "Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CC[C@@H](N)[C@H](F)CC1", + "Fc1ccc(N2CCN(c3nc4c(c(C(F)(F)F)n3)CCCCC4)CC2)cc1", + "O=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2ccc(C(F)(F)F)cc2N2CCCC2)CC1", + "Cc1ncc2c(n1)CCN(C(=O)C1(c3cccc(F)c3)CCCC1)C2", + "Oc1ccc2nc(CN3CCC(Cc4ccccc4F)CC3)[nH]c2c1", + "Cc1cc(OCC2CCCN(Cc3ccc(C#N)cc3F)C2)ccn1", + "Cc1cnccc1OCC1CCN(Cc2ccc(C#N)cc2F)CC1", + "Cn1nc(-c2ccc(F)cc2)cc1C(=O)NCCC(CCO)c1cccs1", + "CCN(CC)c1nc2sc(C(=O)N3CCC(O)(c4ccc(F)cc4)C3)cc2s1", + "COc1cccc(NC(=O)NCC2CC(=O)N(c3ccc(F)cc3)C2)c1OC", + "CC(C)c1nnc2ccc(NC(=O)NC3CC(c4cccc(F)c4)C3)cn12", + "Cn1ccc(-c2cc(C(=O)NC3CCCN(c4cccc(F)c4)C3)[nH]n2)c1", + "CNC(=O)CCCN(C)C(=O)c1cnn(-c2ccccc2F)c1-n1cccc1", + "CC(=O)Nc1cn[nH]c1C1CCCN(C(=O)Cc2c[nH]c3cc(F)ccc23)C1", + "CN1CC(C(=O)N2CCN(c3ncnc(-c4ccccc4)c3F)CC2)CC1=O", + "CCCc1cc(=O)n(CC(=O)Nc2cccc(F)c2)c(-n2nc(C)cc2C)n1", + "Cc1cc(NC(=O)N2CCCC(c3ccnc(N)n3)C2)nn1-c1cccc(F)c1", + "O=C(CCCN1CCc2ccccc2CC1)c1ccc(F)cc1", + "O=C([C@@H](O)Cc1ccccc1)N1CCC(c2ccc(F)cc2)CC1", + "O=C(CCCN1CCOC(c2ccccc2)C1)c1ccc(F)cc1", + "CN1CC[C@@H](c2ccc(F)cc2)[C@H](COc2ccc3c(c2)OCO3)C1", + "CSCC[C@H](NC(=O)C(C)c1ccc(-c2ccccc2)c(F)c1)C(=O)O", + "CCOc1cc(=O)n2c(c1C(=O)OCc1ccccc1F)CCCCC2", + "CN1CCC(=C2c3ccccc3CCc3cccnc32)CC1", + "C=C[C@@]12CN(C)[C@H]3C[C@@]14C(=Nc1ccccc14)[C@H]1C[C@@H]2[C@@H]3CO1", + "Cc1cccc(CC(=O)NCCn2c(C)cc3ccccc32)c1", + "CCCCc1nc2ccccc2c(=O)n1CCc1ccccc1", + "Cc1cc2cc(CNC(=O)CCCc3ccccc3)ccc2[nH]1", + "C=C[C@@]12CN(C)C3CC14C(=Nc1ccccc14)[C@H]1C[C@@H]2C3CO1", + "COc1cc(O)cc(C)c1C(=O)O[C@H]1[C@@H](OC(C)=O)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1CO", + "Cc1ccccc1C1CC(N(C(=O)c2cncc(O)c2)C2CC2)C1", + "Cc1ccccc1C1CC(N(C(=O)c2ncccc2O)C2CC2)C1", + "CC[C@@]12C=C(C(=O)O)n3c4c(c5ccccc53)CCN(CCC1)[C@H]42", + "C=C[C@]12CN(C)[C@@H]3[C@H]4CO[C@H](C[C@H]41)[C@]1(C(=O)Nc4ccccc41)[C@@H]32", + "Cc1ccc2[nH]c(CNCCCOc3ccccc3)cc(=O)c2c1", + "C/C=C1/CN2CC[C@]34C(=Nc5ccccc53)[C@@H]2C[C@@H]1[C@H]4C(=O)OC", + "CC(C)NC(=O)[C@H](Cc1ccccc1)N1Cc2ccccc2C1=O", + "Cc1cccc(C)c1NC(=O)C1CC(=O)N(Cc2ccccc2)C1", + "Cc1ccccc1OCCn1c(C2CCCO2)nc2ccccc21", + "C/C(=N\\NC(=O)c1ccc(OC2CCCC2)cc1)c1ccccc1", + "Cc1ccc(N2CC(C(=O)NC(C)c3ccccc3)CC2=O)cc1", + "CCOc1ccc(CNC(=O)CCc2cccc3[nH]ccc23)cc1", + "CC1CN(C(=O)c2ccccc2)C(C)CN1C(=O)c1ccccc1", + "Cc1c(C)c(C)n(C(=O)c2ccc(C(C)(C)C)cc2)c(=O)c1C#N", + "CC(CNC(Cc1c[nH]c2ccccc12)C(=O)O)c1ccccc1", + "CCCCCCNC(=O)c1cc(-c2ccco2)nc2ccccc12", + "Cc1cc(C)cc(C(=O)Nc2cccc(N3CCCCC3=O)c2)c1", + "COc1ccccc1NC(=O)c1ccccc1N=C1CCCCC1", + "C/C(=N\\NC(=O)COc1ccc(C)cc1)c1ccc2c(c1)CCC2", + "CC12CCC(C(=O)Nc3cccc4cccnc34)(CC1=O)C2(C)C", + "O=C(CCc1ccccc1)Nc1ccc(CC(=O)NC2CC2)cc1", + "Cc1nc2ccccc2n1CC(O)COc1ccc2c(c1)CCC2", + "O=C(Cc1ccccc1)N1CCN(C(=O)Cc2ccccc2)CC1", + "CC(C)c1ccc(-c2nc(=O)n(C(C)C)c3ccc(O)cc23)cc1", + "Cc1ccc(N2C(=O)CC(NCC(C)c3ccccc3)C2=O)cc1", + "Cc1ccc(NC(=O)CN2CC(c3ccccc3)CC2=O)cc1C", + "CCN1CCN(C(=O)c2ccccc2C(=O)c2ccccc2)CC1", + "CCCCc1c(OC)n(-c2ccccc2)n(-c2ccccc2)c1=O", + "Cc1csc(-c2csc(S(=O)(=O)N3CCC(Cc4ccccc4)CC3)c2)n1", + "CC(=O)N1CCc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2CC1", + "Cc1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(=O)N2CCC2)cc1", + "COc1ccccc1S(=O)(=O)NCC#CCN1CCc2ccccc2C1", + "Cc1ccc(N2C(=O)N(c3cccc(C)c3C)C3CS(=O)(=O)CC32)cc1", + "COc1ccc(S(=O)(=O)NCCc2sc(-c3ccccc3)nc2C)cc1C", + "COc1ccccc1N(C)S(=O)(=O)c1ccc2c(c1)N(C(=O)C1CC1)CC2", + "CCOc1ccc(C(CO)N(C)S(=O)(=O)c2cccc3cnccc23)cc1", + "CN(C)C(=O)c1cccc(C(=O)NC2CC(S(=O)(=O)c3ccccc3)C2)c1", + "O=C(O)c1ccc(C(=O)NC2CCN(C(=O)CCc3ccccc3)CC2)s1", + "CCN(CC)C(=O)c1ccc(OCc2csc(-c3ccco3)n2)c(OC)c1", + "CN(C)C(=O)C1c2ccccc2-c2ccccc2C(C(=O)N(C)C)S1(=O)=O", + "O=S1(=O)C[C@H](NCCc2c[nH]c3ccccc23)[C@@H](S(=O)(=O)c2ccccc2)C1", + "CS(=O)(=O)c1ccc2nc(N(Cc3ccco3)C(=O)C3CCCCC3)sc2c1", + "COc1ccc(S(C)(=O)=O)cc1C(=O)NC1CCN(Cc2ccccc2)C1=O", + "CCOC(=O)C1CSC(Cc2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)N1", + "CCCS(=O)(=O)N1CCCc2ccc(NC(=O)c3ccc4c(c3)OCO4)cc21", + "O=C(Oc1ccc2cccc(OC(=O)N3CCOCC3)c2c1)N1CCOCC1", + "COc1cc(N2CC(CNC(=O)c3ccccc3)OC2=O)cc(OC)c1OC", + "COc1cc(NS(=O)(=O)c2ccc(-c3c(C)noc3C)cc2)cc(OC)c1OC", + "COc1cc(NS(=O)(=O)c2ccc3c(c2)OCCO3)ccc1N1CCCCC1=O", + "Cc1cc(C)c(NC(=O)CSc2cn(C)c3ccccc23)c(C)c1", + "CC1CCN(CC(=O)N2c3ccccc3Sc3ccccc32)CC1", + "CC(Cc1csc2ccccc12)NC(=O)c1cccc(N(C)C)c1", + "c1ccc2c(c1)Sc1ccccc1N2CC1CN2CCC1CC2", + "CN(C)CCCC1c2ccccc2Sc2ccccc2C1C#N", + "CCN(CC)CC#CCN1c2ccccc2Sc2ccccc21", + "NCC1CCN(c2nccc(-c3ccc4ccccc4c3)n2)CC1", + "CC(Nc1nc(N2CCCC2)nc2ccccc12)c1ccccc1", + "CCCc1cc(NC2CCCC2)n2c(nc3ccccc32)c1C#N", + "c1ccc(CN2CCC(Nc3ncnc4ccccc34)CC2)cc1", + "N#Cc1cc(N2CC(N3CC4CCCC4C3)C2)nc2ccccc12", + "c1ccc(CCN2CCN(c3ncnc4ccccc34)CC2)cc1", + "Cc1ccc2cc(C)c(N3CCN(c4ccccn4)CC3)nc2c1", + "C[C@H](NC(=O)C(Cc1c[nH]c2ccccc12)NC(N)=O)c1ccccc1", + "O=C(CC1CC2CCC(C1)N2)Nc1ccc2nc(-c3ccco3)[nH]c2c1", + "Cc1cc(C(=O)N2CCC(CO)(c3ccccc3)C2)c2c(C)[nH]nc2n1", + "Cc1cc(N2CCC(NC(=O)c3cc4ccccc4o3)CC2)nc(C)n1", + "Cc1cccc(CCNC(=O)N(C)Cc2nc3ccccc3c(=O)[nH]2)c1", + "O=C(Nc1cccnc1)c1ccc(NC(=O)C2CC23CCNCC3)cc1", + "Cc1cc2ccc(C(=O)NCc3cccc(N4CCOCC4)n3)cn2c1", + "Nc1c(-c2ccc(C3CCC(CC(=O)O)CC3)cc2)cnc2ccnn12", + "COc1cccc(Nc2nc(NCC3CCCO3)c3ccccc3n2)c1", + "Cc1cc(C)n(CCC(=O)NCc2cccnc2Oc2ccccc2)n1", + "COc1ccc(CN2CCN(C(=O)c3c[nH]c4ccccc34)CC2)cn1", + "COc1cc2c(cc1OC)CN(c1nccn3nc(C4CC4)cc13)CC2", + "COc1cc(C(=O)N2CCC(c3nc4cccnc4n3C)C2)ccc1C", + "Cc1oc(-c2ccccc2)nc1CC(=O)Nc1ncc(C2CCNCC2)s1", + "CCc1ccccc1-n1c(COc2ccccc2C)nnc1SCC(N)=O", + "Cc1nc2c3ccccc3nn2c(C)c1CCC(=O)N1CCCC1C(=O)O", + "Cc1oc2ncn(C)c(=O)c2c1C(=O)N1C[C@@H](CN)[C@H](c2ccccc2)C1", + "CCc1nnc([C@H]2C[C@@H](O)CN2C(=O)c2cc3ccc(C)cc3nc2C)o1", + "COc1ccc(COc2ccc(Cc3cnc(N)nc3N)cc2OC)cc1", + "CCCNC(=O)N1N=C(c2ccc(N)cc2)c2cc3c(cc2C1C)OCO3", + "COc1ccc(OC)c(NC(=O)c2c3c(nc4c2c(C)nn4C)CCC3)c1", + "COc1ccc(Cc2n[nH]c(Nc3cc(C)cc(C)c3)nc2=O)cc1OC", + "COC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(C)nc2c1c(C)nn2C", + "O=C(NCc1ccccc1)Nc1ccc2onc(CN3CCOCC3)c2c1", + "O=C(NCc1nc2ccccc2n1CC(=O)N1CCCCC1)c1ccco1", + "CNC(=O)c1cc(Oc2ccc3nc(N[C@@H]4CCCC[C@H]4O)sc3c2)ccn1", + "Cn1cnc(S(=O)(=O)N2CCCN(C(=O)c3cccc4ccccc34)CC2)c1", + "Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCCCn2ccnc2)cc1", + "CS(=O)(=O)N1CCCCC1C(=O)N(Cc1ccccn1)c1nc2ccccc2s1", + "COc1cccc(CNC(=O)C2CCCN(S(=O)(=O)c3cccc4nsnc34)C2)c1", + "CN(C)C(=O)COC(=O)Cc1ccc(OC(=O)c2ccc(N=C(N)N)cc2)cc1", + "CCOC(=O)c1sc(NC(=O)[C@H](C(C)C)n2c(=O)[nH]c3ccccc3c2=O)nc1C", + "COc1ccc2[nH]cc(CCNC(=O)c3sc(NC(=O)CCC(=O)O)nc3C)c2c1", + "COC(=O)c1cc(S(=O)(=O)N2CCCC2C(=O)Nc2nc3ccc(OC)cc3s2)cn1C", + "Cc1nc(-c2cc3c(s2)CCN(C(=O)C2CCc4cnn(C)c4C2)C3)cs1", + "CCCCCSc1nnc2n(-c3ccccc3)c(=O)c3c(C)c(C)sc3n12", + "c1ccc2nc(N3CCN(c4cc(C5CCC5)ncn4)CC3)cnc2c1", + "Cc1nc2ccccc2nc1N1CCN(c2ncnc3c2CCC3)CC1", + "Cc1nc2ccccc2nc1N1CCN(c2ccc(C3CC3)nn2)CC1", + "Cc1ccc(C)c(-n2ncc3c2ncn2nc(C4CCCCC4)nc32)c1", + "CCCc1cc(NCc2cccnc2)n2nc3nc(C)cc(C)c3c2n1", + "CC(C)(C)c1nc2ccccc2n1C1CN(c2nccn3nccc23)C1", + "Cc1cccc(-c2nnc(C)c(N3CCN(c4ccccn4)CC3)n2)c1", + "Cn1nc(C(=O)Nc2nc3ccccc3nc2N2CCCC2)cc1C1CC1", + "O=C1CC(CNc2ncnc3c2ncn3C2CC2)CN1Cc1ccccc1", + "CO[C@H]1C[C@@H](CNC(=O)c2cnc3cnccc3c2)N(c2cc(C)ncn2)C1", + "CCOc1cn(-c2ccccc2)nc1C(=O)N1CCN(c2ncccn2)CC1", + "Cc1cccc(C)c1NC(=O)CNC(=O)NCc1ccnc(-n2ccnc2)c1", + "O=C(CN1CCC(OCc2ccccc2)C1)Nc1cccc(-c2nn[nH]n2)c1", + "O=C(Nc1cccn(Cc2ccccc2)c1=O)N1CCC(n2ccnn2)CC1", + "CCn1nccc1C(=O)Nc1cc(-c2cc3c(OC)cccc3n2CC)[nH]n1", + "O=C(OCc1ccccc1)N1CCN(C(c2ccccc2)c2nn[nH]n2)CC1", + "COc1ccccc1NC(=O)NCCn1nc(-c2cnccn2)cc1C1CC1", + "OC[C@H]1O[C@@H](n2cnc3c(NCCc4c[nH]c5ccccc45)ncnc32)[C@H](O)[C@@H]1O", + "CN(C)c1nc2ncn3c(=O)n(CC(=O)N4CCN(c5ccccc5)CC4)nc3c2s1", + "CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1", + "COc1ccc(C(=O)CC(=O)c2ccc(C(C)(C)C)cc2)cc1", + "CC(=O)OC1C(c2ccccc2)CCC(c2ccccc2)C1O", + "COc1ccc(C(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)cc1OC", + "COc1cc(OC)c(C(=O)/C=C/c2ccc(OC)c(OC)c2)c(OC)c1", + "C=C1COC(c2c(OC)ccc3ccc(=O)oc23)C1OC(=O)CC(C)C", + "COc1cc2c(cc1OC)C1Oc3c(cc(OC)c(OC)c3OC)C1CO2", + "COC1=C(OC)C(=O)C(C2COc3c(cc(OC)c(OC)c3OC)C2)=CC1=O", + "COc1cc2c(c(OC)c1OC)OCC1c3cc(O)c(OC)c(OC)c3OC21", + "OC[C@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O)c(O)c3)c2)[C@H](O)[C@@H](O)[C@@H]1O", + "OCC1OC(Oc2cc(O)c3c(c2)OC(c2ccc(O)cc2)C(O)C3)C(O)C1O", + "OC[C@H]1O[C@@H](Oc2c(O)cc(O)cc2C=Cc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O", + "CC(C)(Oc1ccc(Br)cc1)C(=O)Nc1ccccc1N1CCOCC1", + "CN(Cc1ccccc1)C(=S)NC(=O)c1ccc(C(C)(C)C)c(Br)c1", + "O=C(NCc1cnc2n1CCCC2)C1CCCN1C(=O)c1ccc(Br)cc1", + "O=C(NCCN1CCN(C(=O)COc2ccc(Br)cc2)CC1)c1ccccn1", + "Cc1csc2c(N[C@@H](C)CN3CCN(S(=O)(=O)c4ccc(Cl)c(Cl)c4)CC3)ncnc12", + "O=C(NCCCS(=O)(=O)N1CCN(c2ccc(F)cc2)CC1)c1ccc(Cl)cc1", + "OC(CN1CCC(Cc2ccc(F)cc2)CC1)c1ccc(Cl)cc1", + "CCC(C(=O)N1CCN(c2cccc(Cl)c2)CC1)c1ccccc1", + "Cc1cc(C)c(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)c(C)c1", + "Cc1cc(OC(C)C(=O)N/N=C/CC(C)c2ccccc2)ccc1Cl", + "O=C(N1CCC(Oc2ccncc2Cl)CC1)C1(c2cccs2)CCCC1", + "CCCS(=O)(=O)N1CCCc2cc(NC(=O)c3cc(Cl)ccc3OC)ccc21", + "O=C(COc1ccc(S(=O)(=O)NCc2ccccc2)cc1Cl)NCC1CCCO1", + "CC(C)n1cc2c(n1)C(NC(=O)Cc1c[nH]c3cccc(Cl)c13)CCC2", + "Cc1cc(-c2c(C)sc(C)c2S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)n[nH]1", + "C/C(=N\\NC(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1)c1cc(Cl)ccc1O", + "COc1ccc(Cl)cc1C(=O)NCCn1ncc2c(N3CCCC3)nc(SC)nc21", + "Cn1c(=O)n(Cc2ccc(Cl)cc2)c(=O)c2c1nc(CN1CCOCC1)n2CC(N)=O", + "CC(OCCN1CCCC1)(c1ccc(F)cc1)c1ccc(F)cc1", + "CCOC(=O)c1ccc(-c2ccc(CN3CCC(O)(C(F)F)CC3)o2)cc1", + "CC(C)c1ccc(CC(=O)N[C@H](C)c2ccc(OCC(F)(F)F)cn2)cc1", + "CCC(=O)NCc1nc2c(n1CC)CN(C(=O)c1ccccc1C(F)(F)F)CC2", + "O=S(=O)(Cc1ccccc1)N1CCC(N(c2cc(C(F)(F)F)ncn2)C2CC2)CC1", + "O=C(c1cccc(C(F)(F)F)c1)N1CCN(c2nc(CN3CCOCC3)cs2)CC1", + "O=c1nc(N2CCN(CC3CCCCC3)CC2)sc2c([N+](=O)[O-])cc(C(F)(F)F)cc12", + "Cc1cc(C(F)(F)F)nn1CC(=O)Nc1sc2c(c1C#N)CCC(C(C)(C)C)C2", + "Cc1cc(C)nc(NC(=S)N2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)c1", + "CC(C)(C)c1ccc2nnc(C3CCN(c4ncccc4C(F)(F)F)CC3)n2n1", + "CC(C)n1c(N2CC3CN(Cc4nnc(C(F)(F)F)o4)CC3C2)nc2ccccc21", + "C[C@@H](COCCC(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1)Nc1cn[nH]c(=O)c1C(F)(F)F", + "COCc1ccc(C(=O)NC2CCCN(c3ccccc3F)C2)cc1", + "Cc1ccc(-c2ccc(C(=O)NCCC(=O)N(C)C)c(F)c2)cc1C", + "COc1ccccc1N1CCC(NC(=O)Cc2ccccc2F)CC1", + "Cc1cccnc1OCC1CCN(C(=O)Cc2ccc(F)cc2)CC1", + "CCC(Oc1ccccc1)C(=O)N1CCN(c2ccc(F)cc2)CC1", + "COc1ccc(NC(=O)N2CCSC(c3ccccc3F)CC2)cc1OC", + "Cc1cc(F)ccc1S(=O)(=O)Nc1ccc2c(c1)N(C(=O)C(C)(C)C)CC2", + "Cc1ccc(S(=O)(=O)NCC2CC(=O)N(Cc3ccc(F)cc3)C2)c(C)c1", + "COc1cccc(NC(=O)N2CCC(S(=O)(=O)c3ccc(F)cc3)CC2)c1OC", + "Cn1c(CN2CCN(Cc3cccc(F)c3)CC2)nc2ccccc21", + "Cc1nc2c(c(C)c1CC(=O)NC(C)(C)c1ccc(F)cc1)c(=O)[nH]n2C", + "CCNCCNC(=O)c1c(C)[nH]c(/C=C2\\C(=O)Nc3ccc(F)cc32)c1C", + "CC#CC(=O)N[C@H]1CCCN(c2c(F)cc(C(N)=O)c3[nH]c(C)c(C)c23)C1", + "Cc1c(-c2cccc(S(=O)(=O)N(C)C)c2)c2ncccc2n1C/C(F)=C/CN", + "O=C(COc1ccccc1F)N1CCN(C(=O)c2cnn3c2CCCC3)CC1", + "COc1cccc(NC(=O)N2CC3CCCC3(COc3ncc(F)cn3)C2)c1", + "COCCCn1c(C(=O)Nc2ccc(C)c(F)c2)cc2c(=O)n(C)c(=O)n(C)c21", + "Cc1cnn(CCN2CCN(c3ncnc(-c4ccccc4)c3F)CC2)c1", + "COc1ccc(-c2ncnc(N3CC(N(C)S(=O)(=O)c4c(C)n[nH]c4C)C3)c2F)cc1", + "N#CC[C@H]1CN(Cc2ccccc2)CCN1Cc1ccccc1", + "N[C@@H]1c2ccccc2C[C@H]1NC(=O)C1(c2cccnc2)CCCC1", + "C=CCc1cccc(CNc2nc3ccccc3n2CCC)c1O", + "CC[C@]1(c2ccccc2)C2=C(CC(C)(C)CC2=O)Nc2[nH]ncc21", + "CC[C@@]1(c2ccccc2)C2=C(CC(C)(C)CC2=O)Nc2[nH]ncc21", + "CCc1nc2cc(CNC(=O)Cc3ccccc3C)ccc2n1C", + "c1ccc(Cc2nc3ccccc3n2CCN2CCOCC2)cc1", + "Cc1ccccc1CN1CCCC(COc2cc(C#N)ccn2)C1", + "CC(C)(C)NC(=O)CCc1ccc2nc(-c3ccccc3)[nH]c2c1", + "CCCCOc1ccc(-c2c(C#N)c(N)nc3c2CCCC3)cc1", + "COc1ccc(CN2CCCC(c3nc4ccccc4[nH]3)C2)cc1", + "CC(c1ccccc1)N1CCC(COc2cc(C#N)ccn2)CC1", + "Cc1ccc(N(C(=O)Nc2ccccc2C)C2=NCCC2)cc1C", + "Cc1cccn2cc(CCNC(=O)CCCc3ccccc3)nc12", + "c1ccc(COc2cccc(CNCCCn3ccnc3)c2)cc1", + "O=C(CN1CCN(c2ccccc2)CC1)N1CCc2ccccc21", + "CC(CCc1ccccc1)NC(=O)Nc1cn(C)c2ccccc12", + "CC(NC(=O)C1(C)CCC(=O)NC1)c1ccc(-c2cccnc2)cc1", + "CN(CCCc1cc(-c2ccccc2)no1)C(=O)C1(C#N)CCCC1", + "COc1ccc(NC(=O)N2CC3(CCC3)C2c2ccccc2)c(C)n1", + "Cc1ccc(CC(=O)N2CCC(NC(=O)c3ccccc3)CC2)cn1", + "CCc1ccc2occ(C(=O)N3CCCC3c3cn(C)nc3C)c2c1", + "CC(=O)Nc1cc(C(=O)N2CCN(c3ccccc3)CC2)ccc1C", + "O=C(c1cnc(OCC2CC2)cn1)N1CCCC1Cc1ccccc1", + "COc1ccc2c(c1)CCN(C(=O)Nc1ccc3c(n1)CCC3)CC2", + "O=C(c1ccc(C2CC2)[nH]c1=O)N1CCCCCC1c1ccncc1", + "Cc1cc(OCCN2CCOCC2)nn1-c1ccc2ccccc2c1", + "CN1CC[C@@]2(C)c3cc(OC(=O)Nc4ccccc4)ccc3N(C)[C@@H]12", + "CCOC(=O)c1cnc2cc(-c3ccc(C(C)(C)C)cc3)nn2c1C", + "CC(=O)N1CCN(c2ccccc2NC(=O)Cc2ccccc2)CC1", + "c1ccc(N2CC3CCN(Cc4ccc5c(c4)OCCO5)C3C2)nc1", + "Cc1ccccc1CC(=O)N1CC(Cn2nc(C3CC3)ccc2=O)C1", + "CC1=NN(C(=O)c2ccc(C(C)(C)C)cc2)C(O)(c2cccnc2)C1", + "CCC(=O)N1CCCc2ccc(NC(=O)Nc3cccc(C)c3)cc21", + "Cc1ccc(N2CCC(NC(=O)Nc3ccccc3C)C2=O)cc1C", + "CCCn1c(CCNC(=O)c2ccccc2OC)nc2ccccc21", + "CCN1C(=O)Cc2cc(NC(=O)NCCCc3ccccc3)ccc21", + "CC(C(=O)NC1CCCc2ccccc21)n1nc2c(cc1=O)CCC2", + "Cc1cc(=O)[nH]c2cc(NC(=O)C(CC(C)C)n3cccc3)ccc12", + "CCc1ccc(N(C(=O)Nc2ccccc2OC)C2=NCCC2)cc1", + "Cc1ccc(Cn2c(=O)n(CCC(C)C)c(=O)c3cccnc32)cc1", + "Cc1ccc(N2CC(CNC(=O)NCc3ccccc3)CC2=O)cc1", + "CCOc1ccc(-c2cc3c(=O)n(CC4CCCC4)ccn3n2)cc1", + "CC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)cc1", + "CCc1c(C#N)c(SCc2c(C)noc2C)nc2c1C(=O)CC(C)(C)C2", + "CCN(CC)C(=O)c1sc2nc(-c3ccco3)c3c(c2c1N)CCCC3", + "Cc1csc(-c2csc(S(=O)(=O)N3CCN(c4cccc(C)c4C)CC3)c2)n1", + "COc1ccc(C)cc1N1CC(C(=O)NCc2cccc(C)n2)CC1=O", + "CCn1ccnc1[C@H]1OCCC[C@@H]1NC(=O)c1oc2ccccc2c1C", + "COc1ccc(N(C)C(=O)C2CCCN2C(=O)Cc2ccccc2)cn1", + "O=C(c1ccc2c(n1)OCCO2)N1CCN(CCc2ccccc2)CC1", + "CCc1ccc2occ(C(=O)N3CCCCC3c3noc(CC)n3)c2c1", + "COc1ccccc1C(=O)NCC(=O)NC1CN(C)Cc2ccccc21", + "Cc1ccoc1CN(C)C(=O)c1ccc2c(c1)[nH]c(=O)n2C1CCCC1", + "COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN(C)C", + "COc1cc(CN2CCN(c3nc4ccccc4o3)CC2)cc(OC)c1", + "O=C(Nc1ccccc1)NC1CCCC(OC(=O)Nc2ccccc2)C1", + "COc1cc2c(cc1OC)CN(C(=O)c1cc3c(nn1)CCCC3)CC2", + "O=C(Cc1csc(-c2ccc3c(c2)OCO3)n1)N1CCC(N2CCCC2)C1", + "CN1Cc2ccccc2C(NC(=O)c2cc3c(c(S(N)(=O)=O)c2)CCC3)C1", + "O=S(=O)(CC1CC(c2ccccc2)=NN1c1ccccc1)N1CCOCC1", + "COc1ccc(C)cc1NC(=O)N1C[C@H]2CC(NC(=O)c3cccs3)[C@@H]1C2", + "Cc1ccc(N2CC(C(=O)N3CCC(Oc4nccs4)C3)CC2=O)cc1C", + "Cc1cccnc1OCC1CCN(c2nc3c(S(C)(=O)=O)cccc3s2)CC1", + "CN(C)CCCN(C(=O)CS(=O)(=O)c1ccccc1)c1nc2ccccc2s1", + "Cc1ccc(N2CCN(S(=O)(=O)c3cc(-c4cc(C)no4)cs3)CC2)c(C)c1", + "COc1ccc(C)cc1S(=O)(=O)N1CCN(Cc2nc(-c3cccs3)cs2)CC1", + "COc1cc(C)c(C(C)NC(=O)c2ccc3[nH]c(=O)n(C)c3c2)cc1OC", + "CCc1nnc([C@H]2C[C@@H](O)CN2C(=O)Cc2coc3cc(C)c(C)cc23)o1", + "N#CC1(CCCN2C(=O)NC3(CCOc4ccccc43)C2=O)CCOCC1", + "CCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)cc1NC(=O)C1CCCC1", + "O=C(Cn1nc2c(cc1=O)CCCCC2)N[C@@H](Cc1ccccc1)C(=O)O", + "CCOc1cn2c(cc1=O)C(=O)N(CCNC(=O)c1ccccc1C)CC2", + "COc1ccc2nccc(C(=O)N3CCN(C(=O)C4CCCO4)CC3)c2c1", + "Cc1ccc(C(=O)Nc2cc(C(=O)N3CCOCC3)cn(C)c2=O)cc1C", + "COc1cc(S(=O)(=O)NC(C)c2ccc(-n3ccnc3)cc2)c(OC)cc1C", + "CCOc1ccc(NC(C)=O)cc1S(=O)(=O)NCCc1c[nH]c2ccccc12", + "CN1C(=O)c2cc(S(=O)(=O)NC3CCCCCC3)ccc2Oc2cccnc21", + "CC(C)S(=O)(=O)c1ccc(CC(=O)NCc2ccc(-c3ccnn3C)o2)cc1", + "Cc1cc(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)C(=O)NCC4)CC2)c(C)o1", + "COC(=O)c1cc(S(=O)(=O)N2CCCC2C(=O)Nc2ccc3c(c2)OCCO3)cn1C", + "CCc1ccccc1NC(=O)CSC1=NC(C)(C)Nc2ccccc21", + "CN1CCC(CN(C)c2nc(-c3cccnc3)nc3ccccc23)C1", + "CC(Nc1nc(N2CCNCC2)nc2ccccc12)c1ccccc1", + "Cc1nc(C)c(C)c(N2CCN(c3ccnc4ccccc34)CC2)n1", + "c1ccc(Cn2cnnc2C2CCCN(Cc3ccccn3)C2)cc1", + "Cc1nc2c(c(N3CCN(Cc4ccc(C#N)cc4)CC3)n1)CCC2", + "Cc1cnn(-c2cc(N3CCC(Cc4ccccc4)CC3)ncn2)c1", + "CCC(C)(N=Cc1ccccc1)c1nnnn1-c1c(C)cccc1C", + "Cc1cc2ncnc(N3CC4CN(Cc5ccccc5)CC4C3)c2[nH]1", + "Cc1cc(C(=O)N2CCC(c3nc(-c4ccccc4)n[nH]3)CC2)c(C)[nH]1", + "Cc1cccc(N2CCN(C(=O)c3ccc4c(c3)nnn4C)CC2)c1C", + "NC(Cc1[nH]nc2ccccc12)C(=O)NCc1cccc2c1CCCN2", + "Cc1cnc2c(cnn2CC(=O)NCCN2CCc3ccccc3C2)c1", + "CC(C)c1ccc(C(=O)N2CCN(c3cccc4nncn34)CC2)cc1", + "Cn1nc(-c2ccccc2)cc1C(=O)N1CCC(c2ccnn2C)CC1", + "Cc1cc(C)n2nc(CC(=O)N3CCCC3c3ccccc3C)nc2n1", + "CC(C)c1ccc(CC(=O)N2CCN(c3ccc(C#N)nn3)CC2)cc1", + "Cc1ccccc1-c1nc2nc(C)c(CC(=O)N3CCCC3)c(C)n2n1", + "Cc1ccc(C)c(Cn2nnc(C(=O)Nc3cccc(C)c3C)c2N)c1", + "Cc1ccc(-c2nc3cnccn3c2NCCC(=O)NCC2CC2)cc1", + "CCc1ccc(C2CC(c3ccccc3OC)n3nc(N)nc3N2)cc1", + "O=C(CN1CCN(c2ccccn2)CC1)N1N=CCC1c1ccccc1", + "CCc1cc(N2CCN(c3nc4ccccc4o3)CC2)nc(C2CC2)n1", + "CCC(C(=O)NCCNc1ccc(-n2cccc2)nn1)c1ccccc1", + "Cn1nc(-c2cccnc2)cc1CNC(=O)NCCCc1ccccc1", + "Cc1cc(C)c2ccc(N3CCC(COc4cnccn4)CC3)nc2n1", + "c1ccc2[nH]c(N3CCC(COc4ccc(C5CC5)nn4)CC3)nc2c1", + "CN(C)c1ncc2c(n1)CCC(NC(=O)Cn1ccc3ccccc31)C2", + "Cc1ccc(C)c(N2CCN(C(=O)c3cc(C)n4nccc4n3)CC2)c1", + "CC(C(=O)N1CCC(Nc2cccn3ncnc23)CC1)c1ccccc1", + "Cc1[nH]ncc1C1CCN(C(=O)Nc2ccc3ccc(=O)n(C)c3c2)CC1", + "Cc1nc([C@H]2COC[C@H]2NCc2ccc(Oc3cccnc3)c(C)c2)n[nH]1", + "Cc1nn(C)c(C)c1-c1cc(C(=O)N2CCOC(c3ccccc3)C2)[nH]n1", + "O=C(NC1CC1)c1ccc(C(=O)N2CCCN(c3cccnn3)CC2)cc1", + "Cc1cc(C2CCCN(C(=O)Cn3cc(C(N)=O)c4ccccc43)C2)n[nH]1", + "CN1CCC(N(Cc2ccco2)C(=O)c2cccc(-n3cccn3)n2)CC1", + "Cc1oc(-c2cnn(C)c2)nc1C(=O)N1C[C@@H](CN)[C@H](c2ccccc2)C1", + "O=C(Nc1ccc(N2CCCC2)nc1)NC1CC(=O)N(c2ccccc2)C1", + "Cn1nc(C(C)(C)C)cc1NC(=O)Nc1ccc(Oc2ccncc2)cc1", + "CCc1noc(C2(NC(=O)c3cc(-c4ccccc4)n[nH]3)CCCCC2)n1", + "CCN(CC)C(=O)N1CCc2nc3cc(-c4ccccc4)[nH]n3c(=O)c2C1", + "N#Cc1nccnc1OC1CCCN(C(=O)NCCCc2ccccc2)C1", + "CNc1c(C(=O)NCCc2ccccc2N2CCOCC2)sc2nccnc12", + "CN(C)C(=O)N1CCC(C(=O)Nc2ncc(Cc3ccc(C#N)cc3)s2)CC1", + "O=C(CCCN1C(=O)CSc2ncccc21)N1CCN(c2ccccn2)CC1", + "COc1ccccc1-n1ncc2c(C)nnc(SCC(=O)N3CCCCC3)c21", + "Cn1nc(C2CCCN(C(=O)NCc3cccs3)C2)n(-c2ccccc2)c1=O", + "CC(=O)N1CCN(C(=O)c2cc(C(C)C)n(-c3nc4ccccc4s3)n2)CC1", + "CCCc1noc(-c2cccnc2N2CCCN(C(=O)c3cccs3)CC2)n1", + "CCc1nc2c(=O)n(CC(=O)N3CCN(c4ccccc4)CC3)nc(C)c2s1", + "COc1ccc(-c2nnc3ccc(SCC(=O)N4CCC(C)CC4)nn23)cc1", + "COc1ccc2c(=O)n(CC3CCN(c4nnc(C5CC5)s4)CC3)cnc2c1", + "CC1CC(C)CC2(C1)NC(=O)N(CC(=O)Nc1ccc3nccnc3c1)C2=O", + "COc1ccc(CCNC(=O)[C@H](Cc2ccccc2)n2cnnn2)cc1OC", + "CCC1CN2C=NC(N3CCN(C(=O)c4ccc5c(c4)OCO5)CC3)=CC2=N1", + "C=CS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)cc1", + "Cc1cc(-c2cccnc2)nn1CCNC(=O)c1ccc(S(=O)(=O)N(C)C)cc1", + "Cc1csc(NC(=O)CN2CCC3(CC2)NC(=O)N(Cc2ccccc2)C3=O)n1", + "O=S(=O)(c1cc(-c2noc(C3CCCC3)n2)cs1)N1CCN(c2ccccn2)CC1", + "CCc1nnc([C@H]2C[C@@H](O)CN2C(=O)C2=NN(c3cccc(C)c3)C(=O)CC2)o1", + "CCOc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2OC)nc2[nH]ccc12", + "CCn1cnc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(-c4ccno4)c3)CC2)c1", + "CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCNC3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O", + "CC(C)(C)c1csc(CNc2nc(-c3cccnc3)nc3c2CCC3)n1", + "Cc1nc(C2CCCN(c3nc(-c4cccnc4)nc4c3CCC4)C2)n[nH]1", + "Cc1cc(C)n(-c2ccc(=O)n(CC3CN(c4ncnc5c4CCC5)C3)n2)n1", + "c1ccc(N2CCN(c3nc(N4CCOCC4)c4nccnc4n3)CC2)cc1", + "Nc1nc(=O)c2c([nH]1)NC[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2C=O", + "Nc1nc(=O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2C=O", + "O=C(NC1CCCCC1)C(O)(c1ccccc1)c1ccccc1", + "COc1ccccc1C(=O)N1CCC(Cc2ccccc2)CC1", + "COc1cccc(C(=O)NC(c2ccccc2)C2CCCC2)c1", + "Cc1cccc(CC(=O)NCC2(O)CCc3ccccc3C2)c1", + "O=C(COc1ccc2ccccc2c1)NCCC1=CCCCC1", + "CCCOc1ccc(C2CC(=O)Nc3cc(C)c(C)cc32)cc1", + "CC(NC(=O)C1(c2ccccc2)CCOCC1)c1ccccc1", + "Cc1cccc(OC(C)C(=O)NC2CCCc3ccccc32)c1", + "O=C(COc1ccccc1)NCC1(c2ccccc2)CCCC1", + "COc1cc(CCN(C)C)c2ccc3ccccc3c2c1OC", + "COc1ccc2c(c1)C(C1CCN(C)CC1)Oc1ccccc1S2", + "O=C(Cc1ccc(O)cc1)N1CCCC1CC(O)c1ccccc1", + "CCc1ccc(CCNC(=O)c2ccc(C3(O)COC3)cc2)cc1", + "Cc1cccc(-c2cccc(C(=O)N3C[C@H](CO)[C@@H](CO)C3)c2)c1", + "COC1CCC(C(=O)c2ccc3nc4c(cc3c2)CCCO4)CC1", + "COc1cc2c(cc1OC)CN(C(=O)c1cccc(C)c1C)CC2", + "Cc1cccc(C)c1NC(=O)c1ccc(OCC2CCCO2)cc1", + "Cc1cc(C)c(-c2c(O)[nH]c3c(c2=O)C(=O)CC(C)(C)C3)c(C)c1", + "Cc1cccc(C)c1OCCNC(=O)CCC(=O)c1ccccc1", + "CCC(COC(=O)c1ccccc1C)NC(=O)c1ccccc1C", + "CC(C)Oc1ccc(C(=O)NCC2(O)Cc3ccccc3C2)cc1", + "COc1ccc(CCNC(=O)C2C[C@H]2c2ccccc2)cc1OC", + "CC(C)c1cccc(C(C)C)c1NC(=O)c1ccc2c(c1)OCO2", + "Cc1ccc(-c2ccc(OCC(=O)NCC3CCCO3)cc2)cc1", + "O=C(CCc1ccccc1)Nc1ccc(OCC2CCCO2)cc1", + "Cc1ccc(C(CC(=O)N2CCOCC2)c2ccccc2)c(O)c1", + "CCN(CC)CCOC(=O)C1c2ccccc2Oc2ccccc21", + "CC(C)Cc1ccc(C(C)C(=O)Nc2ccc3c(c2)OCO3)cc1", + "c1cc2c(s1)CCOC21CCN(Cc2ccc3c(c2)OCCO3)CC1", + "COC(=O)c1c(NC(=O)C(C)SCc2ccccc2)sc2c1CCCC2", + "CC1CN(CCOc2cccc(C(=O)O)c2)CC(c2ccccc2)O1", + "COc1cc2c(cc1O)CCN1Cc3c(ccc(OC)c3OC)CC21", + "COc1ccc2c(c1O)-c1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3", + "Cc1cc(C)cc(NC(=O)Cc2ccc(OC(C)(C)C(=O)O)cc2)c1", + "COc1cc2c3c(c1OC)-c1c(ccc(O)c1OC)C[C@@H]3N(C)CC2", + "CCC(C)c1ccc(OCC(=O)Nc2ccc3c(c2)OCCO3)cc1", + "COC(=O)c1cccc(NC(=O)CCCOc2ccc(C)cc2C)c1", + "CCC(C(=O)NCCC(O)c1ccc2c(c1)OCO2)c1ccccc1", + "COc1cc(OC)cc(C(=O)NCC2(O)CCc3ccccc3C2)c1", + "COc1cc(C(=O)N2c3ccccc3CCC2C)cc(OC)c1OC", + "CCCCOc1ccc(C(=O)NCC2COc3ccccc3O2)cc1", + "CCOC(=O)c1ccccc1NC(=O)CCCOc1ccccc1C", + "COc1cccc(CNC(=O)COc2cccc3c2OC(C)(C)C3)c1", + "CC(C)COC(=O)c1ccccc1N1C(=O)C2C3CCC(C3)C2C1=O", + "COc1cc2c(cc1O)CCN1Cc3c(ccc(OC)c3OC)C[C@H]21", + "COc1ccc(OC)c(C(C)NC(=O)CCc2ccc(C(=O)O)cc2)c1", + "COc1cc2c(cc1O)C[C@H]1c3c(cc(OC)c(OC)c3-2)CC[N+]1(C)[O-]", + "COc1ccccc1Oc1ccc(S(=O)(=O)NC2(C(=O)O)CCCCC2)cc1", + "CCCc1cc(=O)oc2c(C)c(OCC(=O)N[C@@H](CCC(=O)O)C(=O)O)ccc12", + "O=C(c1ccc(CSc2ccccc2)cc1)N1CCCCCC1", + "Cc1ccccc1C(=O)N1CCSC(c2ccccc2C)CC1", + "Cc1ccsc1CCC(=O)N1CC2(CC(c3ccccc3)C2)C1", + "NC(=O)c1c(OCc2c(F)cc(Br)cc2F)nsc1NC(=O)NCCCCN1CCCC1", + "O=C(c1ccccc1Br)N1CCN(c2ccc(N3CCCCC3)nn2)CC1", + "Clc1ccc(CCNC2CCN(Cc3ccccc3)CC2)c(Cl)c1", + "CC1(C)OC2OC(C(=O)NNC(=O)COc3ccc(Cl)cc3Cl)C3OC(C)(C)OC3C2O1", + "CN(C)CCn1c2c(c(SCC(=O)Nc3ccc(Cl)c(Cl)c3)nc1=O)CCCC2", + "CC(C)[C@@](C)(O)[C@@H]1CN(c2nc(-c3[nH]nc4ncccc34)c(F)cc2Cl)CCN1", + "CNC(=O)C1CCCN(C(=O)NC(C)c2ccc(Cl)c3ccccc23)C1", + "COc1cc(N)c(Cl)cc1C(=O)NC1CCN(Cc2ccccc2)CC1", + "COc1ccc(CCN2CN=C(SCc3ccc(Cl)cc3)NC2)cc1OC", + "Cn1c(C(=O)N2CCCC(C(=O)N3CCOCC3)C2)c(Cl)c2ccccc21", + "O=C(c1cc(S(=O)(=O)N2CCCC2Cc2ccccc2Cl)c[nH]1)N1CCCC1", + "CC1(c2ccc(Cl)cc2)CCN(C(=O)NCc2ncccc2S(C)(=O)=O)CC1", + "CCCS(=O)(=O)N1CCCc2cc(NC(=O)NCc3ccc(Cl)cc3)ccc21", + "CCOC(=O)N1CCC(CN(Cc2ccc(Cl)cc2)Cc2ccc([N+](=O)[O-])s2)C1", + "O=C(COc1ccc(Cl)cc1)NCCS(=O)(=O)N1CCN(c2ccccc2)CC1", + "C[C@@H]1CCN(Cc2ccccc2)C[C@@H]1N(C)c1nc(Cl)nc2[nH]ccc12", + "C[C@H]1CCN(Cc2ccccc2)C[C@H]1N(C)c1nc(Cl)nc2[nH]ccc12", + "COc1ccc(Cl)cc1NC(=O)N1CCC(N(c2ccncn2)C2CC2)CC1", + "COc1nn(C)cc1C(=O)N(CCN1CCOCC1)c1nc2c(C)cc(Cl)cc2s1", + "Clc1ccc(C(OCCN2CCCCC2)c2ccccc2)cc1", + "CC(C)(O)C1CCC(NC(=O)c2cnc3cc(OC(F)F)ccc3c2)CC1", + "CC1OC2(CC3CCC(C2)N3C(=O)c2ccccc2S(=O)(=O)C(F)F)CN(C)C1=O", + "Cc1ccc(CN2CCNCC2)cc1NC(=O)CNc1ccc(F)c(F)c1", + "Cn1nc(-c2ccc(F)cc2F)cc1NC(=O)N1CCCC2(CCOCC2)C1", + "O=C(C1CC(F)(F)C1)N1CCC(COc2ccc3nc(C4CC4)cn3n2)CC1", + "CN(C)CCCn1c2c(c(SCC(=O)Nc3ccc(F)cc3F)nc1=O)CCC2", + "NC(=O)c1cc(F)cc2c1C(=O)N(C1CCN(C3CCC(F)(F)CC3)CC1)C2", + "FC(F)(F)c1cccc(CN2CCN(c3nccc(N4CCOCC4)n3)CC2)c1", + "CC(C)(C)OC(=O)N1CCC(C(=O)NCC(=O)c2ccc(F)c(C(F)(F)F)c2)CC1", + "CCN(CC)CCN1C(=O)c2ccccc2NC1c1cccc(F)c1", + "Cc1ccccc1N1CCN(CCC(=O)Nc2ccc(F)cc2)CC1", + "CC1(N)CCCCC1C(=O)NCc1ccc(Oc2cccnc2)c(F)c1", + "Cn1cc2c(n1)CCCC2NC(=O)C1(c2cccc(F)c2)CCOCC1", + "CC(C)(NC(=O)O[C@@H]1CN2CCC1CC2)c1csc(-c2ccc(F)cc2)n1", + "O=C(Cc1cc(=O)nc(SCc2ccc(F)cc2)[nH]1)NCC1CCCCC1", + "CCCNC(=O)C(C)NC(=O)NCc1cccc(Oc2ccccc2F)c1", + "CCN(CC)S(=O)(=O)c1cc(C(=O)NC(C)C(=O)Nc2ccccc2)ccc1F", + "Cc1nc(C(=O)N2CCCc3cc(F)ccc32)nc(N2CC[C@@H](N)C2)c1C", + "O=C(CN1CCN(c2ccc(C3CC3)nn2)CC1)NCc1ccc(F)cc1", + "CCCCN(CC)C(=O)CSc1nnc2c(=O)n(Cc3ccccc3F)ccn12", + "CCc1ncnc(N(C)CC2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)c1F", + "COC(=O)N1CCN(Cc2cccc(NC(=O)Nc3ccc(C)nc3)c2F)CC1", + "CCN(CCCC(=O)c1ccc(F)cc1)CCc1ccccc1", + "CC1CCc2cc(F)ccc2N1C(=O)C12CCC(C)(C(=O)O1)C2(C)C", + "COc1ccc(SCC2CN(C)CCC2c2ccc(F)cc2)cc1", + "Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(=O)(O)O[C@@H]2C3O)c(=O)[nH]1", + "CC1CC(CN)CN1C(=O)Cc1ccc(-c2ccccc2)cc1", + "CCC(C)c1ccc(Cn2c(C(C)O)nc3ccccc32)cc1", + "CN1CCN(C(=O)C(C)(c2ccccc2)c2ccccc2)CC1", + "CC(C(=O)N1CCN(Cc2ccccc2)CC1)c1ccccc1", + "COc1cc(C(=O)N2CCC(Cc3cccnc3)CC2)ccc1C", + "O=C(c1nccc2ccccc12)N1CCC(C2CCOCC2)CC1", + "CCC1(CO)CCN(C(=O)c2cncc(-c3ccccc3)c2)CC1", + "CC(O)c1ccc(CNC(=O)N2CCC(c3ccccc3)C2)cc1", + "C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12", + "C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12", + "C=C[C@H]1CNCC[C@H]1CCC(=O)c1ccnc2ccc(OC)cc12", + "CCC(=O)N(CCN(C(=O)CC)c1ccccc1)c1ccccc1", + "CCC(=O)Nc1ccc(-c2ccc(NC(=O)CC)c(C)c2)cc1C", + "C=C[C@H]1CN2CC[C@H]1C[C@@H]2C(O)c1ccnc2ccc(OC)cc12", + "CCN(C(=O)c1ccnc(OC2CCCC2)c1)c1ccccc1C", + "CCC(C)Cn1c(COc2ccc(OC)cc2)nc2ccccc21", + "CC1CCN(c2ccccc2NC(=O)COc2ccccc2)CC1", + "O=C(CCC1CCCC1)Nc1ncccc1OCc1ccccc1", + "CCc1nc2ccccc2n1CC(O)COc1ccc(C)c(C)c1", + "Cc1cccc(OCC(=O)Nc2ccccc2N2CCCC2)c1C", + "CC(C)(C)c1ccc(C(=O)NNC(=O)CCc2ccccc2)cc1", + "Cc1onc(-c2ccccc2)c1C(=O)NC(C)C1CC2CCC1C2", + "Cc1ccc(C)c(C(=O)N2CCCC(COc3ccncc3)C2)c1", + "CCCCC/C(=N/NC(=O)COc1ccccc1)c1ccccc1", + "COC(=O)C1(Nc2ccccc2)CCN(Cc2ccccc2)CC1", + "COCn1c(COc2cc(C)ccc2C(C)C)nc2ccccc21", + "O=C(NCC1(N2CCOCC2)CCC1)c1cccc2ccccc12", + "COc1ccc(C(=O)Nc2ccc(N3CCCCC3C)cc2)cc1", + "COc1ccc(-c2ncccc2CNC(=O)CC2CCCC2)cc1", + "CN(Cc1ccccc1)C(=O)CCC(=O)N(C)Cc1ccccc1", + "OC(CNCC1CCCO1)Cn1c2ccccc2c2ccccc21", + "Cc1cccc(NC(=O)CCCCC(=O)Nc2cccc(C)c2)c1", + "Cc1cccc(CC(=O)N2CCCC(COc3ccncc3)C2)c1", + "Cc1cc(C)cc(NC(=O)CCC(=O)Nc2cc(C)cc(C)c2)c1", + "CC(CCc1ccccc1)NC(=O)N1CCS(=O)(=O)c2ccccc2C1", + "Cc1cc(C(C)(C)C)cc(C)c1S(=O)(=O)N1CC(=O)Nc2ccccc21", + "COc1ccc(NC(=O)C(CCSC)NC(=O)c2ccc(C)cc2)cc1", + "CC1CN(C(=O)NCc2ccc(S(C)(=O)=O)cc2)CC(c2ccccc2)O1", + "CN(C)C(CNS(=O)(=O)c1cc(C(=O)O)cc2c1CCC2)c1ccccc1", + "COC(=O)c1ccc(-c2nc(CN3CCOC(C4CCCO4)C3)cs2)cc1", + "COc1c(C)cc(S(=O)(=O)Nc2ccc(CC(=O)NC3CC3)cc2)cc1C", + "COc1ccc(NS(=O)(=O)c2c(C)cc(C)cc2C)cc1N1CCCC1=O", + "COc1ccc(CCC(=O)Nc2ccc(N3CCCCS3(=O)=O)cc2)cc1", + "CCOc1ccc(CC(=O)N2C[C@H]3C[C@@H]2CC3NS(=O)(=O)c2cccs2)cc1", + "COc1cc(C(=O)Nc2cccc(OCC(=O)N(C)C)c2)cc(OC)c1C", + "COc1cccc(Oc2ccc(C(=O)NC3(CCO)CCOCC3)nc2)c1", + "CC(C)CC(=O)NCCn1cc(C(=O)O)c(=O)cc1C(O)c1ccccc1", + "CC(C)(O)c1coc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)c1", + "COc1cc(C(=O)Nc2sc3c(c2C(N)=O)CCCCC3)cc(OC)c1OC", + "COc1ccc(S(=O)(=O)Nc2ccc(C)c(N3CCCCC3=O)c2)c(OC)c1", + "CCOc1cccc(C(=O)Nc2ccc(S(=O)(=O)NCC3CCCO3)cc2)c1", + "COc1ccc(CC(=O)Nc2cc(N3CCCS3(=O)=O)ccc2C)cc1OC", + "COc1ccc(CCC(=O)Nc2cc(N3CCCS3(=O)=O)ccc2OC)cc1", + "CCS(=O)(=O)N1CCCc2cc(NC(=O)COc3ccccc3OC)ccc21", + "CCOC(=O)N1CCC2(CC1)OC(=O)C(C)=C2C(=O)Nc1cccc(OC)c1", + "CC(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)C1c1ccc2c(c1)OCO2", + "CCOC(=O)c1c(OCc2ccccc2)c(=O)ccn1NC(=O)OC(C)(C)C", + "CN(C)CCCSc1ccccc1NC(=O)/C=C/c1ccccc1", + "CCC(=O)c1ccc2c(c1)N(CCCN(C)C)c1ccccc1S2", + "CCN(CC)CCNc1ccc(C)c2sc3ccccc3c(=O)c12", + "CC(C)Sc1nc(=O)c2c([nH]1)-c1ccccc1CC2C1CCCC1", + "Cc1cccc(COc2ccc(C(=S)N3CCN(C)CC3)cc2)c1", + "CCCc1ccc(C(=O)N2CC(N3CCc4sccc4C3)C2)cc1", + "Cc1ccc(SCCC(=O)N2CCN(c3ccccc3)CC2)cc1", + "CSc1ccc2c(c1)C(N1CCN(C)CC1)Cc1ccccc1S2", + "Cn1nc2c(c1CNC(=O)c1cccc(C(=O)NC3CC3)c1)CCCC2", + "O=C(NC1CCCN(C(=O)c2ccccc2)C1)c1n[nH]c2c1CCCC2", + "Cc1nn(Cc2ncc(-c3ccccc3)o2)c(C)c1C1COCCN1C", + "Cc1ccc(C(=O)NCC2CC2)cc1NC(=O)c1cnn2c1CCCC2", + "CC(NC(=O)NC1CCCN(Cc2ccccc2)C1=O)c1ccccn1", + "Cc1cnn(-c2ccc(C(=O)N3CCC(NC(=O)C4CC4)CC3)cc2)c1", + "O=C(c1cnc(OCc2ccccc2)cn1)N1CCN(CC2CC2)CC1", + "CN1CCC(N2CCC(NC(=O)c3nccc4ccccc34)CC2)C1=O", + "c1nc(N2CCCC2)cc(N2CCCC2c2ccc3c(c2)OCCO3)n1", + "COc1ccc2[nH]cc(CC(=O)N3CCCCC3c3ccnn3C)c2c1", + "O=C(Nc1cc2n(n1)CCC2)c1cccc(NC(=O)C2CCCCC2)c1", + "Cc1cc(CN[C@@H]2CC(Cn3ccnc3-c3ccccc3)C[C@H]2O)no1", + "Cc1oc(-c2ccc(NC(=O)CC(C)(C)C)cc2)nc1Cn1cccn1", + "Cc1cccc(Cn2c(=O)n(CCNC(=O)C(C)C)c3ncccc32)c1", + "COc1ccccc1N1CCN(C(=O)c2cc(C)nc(C3CC3)n2)CC1", + "CC1(C)CC1C(=O)N1CCC(Oc2ncc(-c3ccncc3)cn2)CC1", + "Cc1csc(N2CCN(C(=O)c3ccc(C(=O)NC4CC4)cc3)CC2C)n1", + "COc1ccccc1NC(=O)CSc1nnc2c(n1)C1(C)CCC2C1(C)C", + "O=C(c1ccc(OC2CCCC2)nc1)N1CC2CN(c3nccs3)CC2C1", + "NS(=O)(=O)c1ccc(NC(=S)N2CCN(C/C=C/c3ccccc3)CC2)cc1", + "CC(C)(C)c1csc(-c2csc(S(=O)(=O)N3CCN(c4ccccn4)CC3)c2)n1", + "CCn1ccnc1[C@H]1OCCC[C@@H]1NC(=O)c1ccc2c(c1)CCC(=O)N2", + "O=C1CCc2cc(CC(=O)N[C@@H]3CC(Cn4cccn4)C[C@H]3O)ccc2N1", + "CC(=O)NC(c1nc(-c2ccc(C(=O)NC3CC3)cc2)no1)C1CCCC1", + "CCc1cccc2c(CC(=O)N3C[C@@H](OC)C[C@@H]3c3nnc(C)o3)c[nH]c12", + "O=C(NCc1ccc2c(n1)CCCC2)N1CCN(C(=O)c2ccco2)CC1", + "CCC(C)NC(=O)Cn1c(=O)cc(-c2nc(C(C)C)no2)c2ccccc21", + "O=C(NCc1cccnc1N1CCCC1)c1cccnc1OC1CCOC1", + "Cc1cnc(OCC23CCCC2CN(C(=O)c2cc(C4CC4)on2)C3)nc1", + "CCc1cccc(C)c1NC(=O)Cn1c(=O)n(CC(C)C)c(=O)c2nscc21", + "Cc1ccc(NS(=O)(=O)c2c(-c3nc(C4CCC4)no3)c(C)n(C)c2C)cc1", + "COc1ccc(C)c2sc(N(CC3CCCO3)C(=O)c3cc(C)n(C)n3)nc12", + "O=C(NCC1CC1)C1CCCN(C(=O)Cn2nc(-c3ccccc3)oc2=O)C1", + "CCn1c(=O)c2c(nc(/C=C/c3ccc(OC)c(OC)c3)n2C)n(CC)c1=O", + "Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)NCCc2csc(-c3cccs3)n2)CC1", + "Cc1nc(-c2cc(S(=O)(=O)N3CCC(C(=O)NCCc4cccs4)CC3)c(C)s2)no1", + "CCN(CC)CCN(C(=O)CN1C(=O)CCC1=O)c1nc2cc3c(cc2s1)OCO3", + "COc1cnc(OC2CCN(S(=O)(=O)c3ccc4c(c3)CCN4C(C)=O)CC2)nc1", + "CSc1ccc(CN2CCCC(Nc3ccc4[nH]ncc4c3)C2)cc1", + "Cn1ccnc1C1CCN(Cc2nnn(-c3ccccc3)c2C2CC2)C1", + "CC(C)n1cnnc1C1CCN(c2ccnc(-c3ccccc3)n2)CC1", + "c1ccc(CCCN2CCN(c3cc(-n4cccn4)ncn3)CC2)cc1", + "Cc1nccn1-c1cc(N2CCN(CCc3ccccc3)CC2)ncn1", + "CC(C)(C)c1ccc(N2CC3CN(c4ccc(C#N)nc4)CC3C2)nn1", + "Cc1cnn(-c2cc(N3CCN(c4cccc(C)c4C)CC3)ncn2)c1", + "Cc1nc(N2CCN(CCc3ccccc3)CC2)cc(-n2cccn2)n1", + "Cc1nc(C)c(C)c(N2CCN(c3nc4ccccc4nc3C)CC2)n1", + "Cc1ccc(C)c(CN2CCN(c3ccc(-n4cccn4)nn3)CC2)c1", + "CC(C)n1c(N2CC3CN(c4ccncn4)CC3C2)nc2ccccc21", + "c1ccc(-c2noc(CCN3CCCC(c4n[nH]c(C5CC5)n4)C3)n2)cc1", + "CC(C)(C(=O)N1CCC(c2nc(-c3ccccc3)n[nH]2)CC1)c1cnc[nH]1", + "O=C(CCNc1cnc2cnccn12)NCCN1CCc2ccccc2C1", + "COc1ccc(Nc2ncnc3c2cnn3C)cc1NC(=O)C1CCCCC1", + "Cn1cc(C(=O)NCC2CCN(c3ccncc3)CC2)c(=O)c2cnn(C)c21", + "Cc1nnc(Cn2nnc(C(=O)N3CCC(Cc4ccccc4)CC3)c2C)o1", + "Cc1cc(NC(=O)Cn2nc3n(c2=O)CCCCC3)n(Cc2ccccc2)n1", + "O=C(Nc1ccccc1N1CCCC1=O)NC1CCCN(c2ncccn2)C1", + "Cc1cccc(OCC(=O)N2CCN(c3cc(C)n4c(C)nnc4n3)CC2)c1", + "C[C@@H]1COCCN1c1cc(C2([S@@](C)(=N)=O)CC2)nc(-c2ccnc3[nH]ccc23)n1", + "C[C@@H]1COCCN1c1cc(C2([S@](C)(=N)=O)CC2)nc(-c2ccnc3[nH]ccc23)n1", + "CCOc1cccc(CNC(=O)c2nc(N3CCSCC3)c3cn(C)nc3n2)c1", + "Cc1cccc(C(=O)NC(c2nnc(SCC(=O)Nc3nccs3)n2C)C(C)C)c1", + "COc1ncccc1-c1cnn2ccc(N3CCN(C(=O)OC(C)C)CC3)nc12", + "COc1cc(OC)cc(-c2cc3cnc(N)nc3nc2NC(=O)NC(C)(C)C)c1", + "O=C(CN1CCC(Cn2ccnn2)CC1)NC(c1ccccc1)c1nccs1", + "CC(C)(C)c1ccc(N2CC3CN(c4nc5cnccc5s4)CC3C2)nn1", + "Cc1ncn(CC(=O)N2CC3CN(c4ncnc5c4ncn5C)CC3C2)c(=O)c1C", + "CC(C)(O)[C@@H]1Cc2cc3ccc(=O)oc3c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2O1", + "O=c1ccc2ccc(O[C@@H]3O[C@H](CO[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc2o1", + "O=c1ccc2ccc(O[C@@H]3O[C@H](CO[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc2o1", + "C=C1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)C=CC(=O)C=C12", + "CC(C)c1ccc2c(c1O)CC[C@H]1C3=C(CC[C@]21C)C(=O)OC3", + "COc1cc(OC/C=C(\\C)CCC=C(C)C)c2ccc(=O)oc2c1", + "COc1cc(C=O)ccc1OC(C)Cc1cc(OC)c(OC)c(OC)c1", + "COc1cc2oc(=O)ccc2cc1C(OC(=O)C=C(C)C)C(O)C(C)(C)O", + "COc1cc2oc(=O)ccc2cc1C(O)C(OC(=O)C=C(C)C)C(C)(C)O", + "COc1cc(C(=O)O)ccc1OC(C)Cc1cc(OC)c(OC)c(OC)c1", + "CCO[C@@H](Cc1ccc(OCCc2ccc(OS(C)(=O)=O)cc2)cc1)C(=O)O", + "COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(O)c(C(C)=O)c(C)cc2c1", + "CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1Cc2cc3ccc(=O)oc3cc2O1", + "COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2cc(C)c(C(C)=O)c(O)c12", + "CCCCn1ccc(N2CCC(c3ccccc3)CC2)c(Cl)c1=O", + "Clc1ccccc1COc1ccc(CNCC2CCNCC2)cc1", + "CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl", + "CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)[C@@H]1c1ccccc1Cl", + "CC(C)(C)c1ccc(NC(=O)N2CCN(c3ncccc3Cl)CC2)cc1", + "O=c1cc(N2CCN(c3cccc(Cl)c3)CC2)[nH]c(=O)n1C1CCCCC1", + "Cc1cnc(-c2cc(N3CCN(C(=O)CCS(C)(=O)=O)CC3)ncc2Cl)c(C)c1", + "CCn1c(CNC(=O)C2CCC2)nc2c1CN(S(=O)(=O)c1ccc(Cl)cc1)CC2", + "CCN1CCCn2cc(S(=O)(=O)N3CCN(c4ccc(Cl)cc4)CC3)cc2C1=O", + "O=C(CC1(Cn2cnnn2)CCCCC1)NCCc1c[nH]c2ccc(Cl)cc12", + "CC(C)[C@H](CO)Nc1nc(Nc2ccc(C(=O)O)c(Cl)c2)c2ncn(C(C)C)c2n1", + "CCc1n[nH]c(C(=O)N2C[C@H](NC(=O)CCc3cn[nH]c3)[C@@H](c3cnn(C)c3)C2)c1Cl", + "CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(O)C(=O)C2(O)C(OC)O1", + "Fc1ccccc1COc1ccccc1CNCC1CCNCC1", + "CNc1ccc(/C=C/c2ccc(OCCOCCOCCF)nc2)cc1", + "O=C(O)c1ccc(C(=O)N2CCC(NC(=O)C3CCCCC3)CC2)c(F)c1", + "O=C(C1CC(=O)N(c2ccc(F)cc2)C1)N1CCOCC2(CCOCC2)C1", + "CC(CCN1CCN(c2ccc(F)cc2)CC1)NC(=O)c1cccnc1", + "Cc1nc2cc(F)ccc2c(=O)n1CC1CCN(C2CCCNC2=O)CC1", + "Cn1c(C2C(C3CC3)CCN2C(=O)COCCc2cccc(F)c2)n[nH]c1=O", + "CCOC(=O)N1CCN(C(=O)CSc2ncc(CO)n2Cc2ccc(F)cc2)CC1", + "Cn1cc(S(=O)(=O)N2CCOCC2)cc1C(=O)N1CCN(c2ccc(F)cc2)CC1", + "Cc1ccc(CNC(=O)CN2CCN(c3ccccc3)CC2)cc1", + "O=C(CCc1ncc[nH]1)N1C2CCC1CC(Cc1ccccc1)C2", + "Cc1ccc(C)c(C(=O)NCC2CCN(c3ccncc3)CC2)c1", + "CCc1ccc(CC(=O)N2CCC(c3nccc(C)n3)CC2)cc1", + "CC(CCc1ccccc1)NCc1ccc2c(c1)n(C)c(=O)n2C", + "O=C(CC1CCCC1)N1CC(n2c(C3CC3)nc3ccccc32)C1", + "O=C(Nc1cccc(CCc2ccccn2)c1)NC1CCCCC1", + "O=c1ccc(C2CC2)nn1CC1CCN(Cc2ccccc2)CC1", + "CCc1cnc(OC2CCN(C3Cc4ccccc4C3)CC2)nc1", + "O=C(Cc1c[nH]c2ccccc12)N1CC(N2CC3CCCC3C2)C1", + "O=C1NCCCN(Cc2noc3c2CCCC3)C1Cc1ccccc1", + "Cn1nc(C2CC2)cc1CNC(=O)[C@@H]1CCCO[C@H]1c1ccccc1", + "CN(C)C(=O)N1CCC(C(=O)NCc2cccc3ccccc23)CC1", + "COc1ccccc1CC1CCCN1C(=O)NCCc1cccnc1", + "CN(CC1(O)CCCC1)C(=O)c1nn(-c2ccccc2)c2c1CCC2", + "O=C(Nc1ccc2c(c1)C(=O)NCC2)NC1CC2CC1C1CCCC21", + "COc1cccc2c1C(C(=O)NCc1cnn(CC3CCC3)c1)CC2", + "COc1cnccc1N1CCN(C(=O)[C@@H](C)Cc2ccccc2)CC1", + "COc1ccc(C2(C(=O)N3CCC(c4cnn(C)c4)C3)CCC2)cc1", + "COc1ccc(CNC(=O)NC2CCC(c3ccccc3)CC2)cn1", + "COc1ccc(C2(NC(=O)c3cc(C)n(C(C)C4CC4)n3)CC2)cc1", + "CN1CCC(CNC(=O)CNC(=O)c2ccc3ccccc3c2)CC1", + "CC[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1", + "Cc1ccc(C(=O)NCCCCCC(=O)Nc2ccccc2N)cc1", + "Cc1ccc(NC(=O)CCCCCC(=O)Nc2ccccc2N)cc1", + "Nc1ccccc1NC(=O)CCCCCCC(=O)Nc1ccccc1", + "COc1ccc2c(ccn2CCCNC(=O)Cn2c(C)ccc2C)c1", + "COc1ccc(C(=O)NCc2cc(C3CC3)n(C3CCCC3)n2)cc1", + "CCC(C(=O)N1CCC(c2nnc(C3CC3)o2)CC1)c1ccccc1", + "CCC(C)C(C(=O)NCCn1cccc1)N1Cc2ccccc2C1=O", + "Cc1cc(C)nc(OC2CCCN(C(=O)CCc3ccccc3)C2)n1", + "Cc1ccc(CC(=O)N2CCCC(COc3ncc(C)cn3)C2)cc1", + "CCc1ccc(NC(=O)c2ccc(=O)n(CCN3CCCC3)c2)cc1", + "COc1ccc(CN2CCN(C(=O)CCc3ccccc3)CC2)cn1", + "Cc1cc(C)cc(NC(=O)N2CCCC(COc3ccncc3)C2)c1", + "Cc1cccnc1OCC1CCN(C(=O)NCc2ccccc2)CC1", + "Cc1cccc(CCC(=O)N2CCC(Oc3cc(C)nc(C)n3)C2)c1", + "COc1ccccc1NC(=O)NCCc1ccc2c(c1)CCCN2C", + "CC/C(Cc1ccccc1)=N\\NC(=O)C(C)Nc1ccccc1OC", + "Cc1cccc(OCC2CCCN(C(=O)NCc3ccccc3)C2)n1", + "Cc1ccccc1OCC(=O)NCC1CCN(c2ccncc2)CC1", + "CCNC(=O)c1cc(NC(=O)N2CCCC2c2cccc(C)c2)c(C)s1", + "COc1ccccc1-c1nnc(C2CCN(C(=O)C3CCCC3)CC2)s1", + "CCC(CC)C(=O)Nc1nc(-c2ccc3c(c2)N(CC)C(=O)CO3)c(C)s1", + "Cc1ccc(C)c(S(=O)(=O)NCC(=O)N2CCN(c3ccccc3)CC2)c1", + "O=C(NCc1ccccn1)C1CN(S(=O)(=O)c2cccs2)CC12CCCCC2", + "COc1ccc(CCS(=O)(=O)NCC(c2ccsc2)n2nc(C)cc2C)cc1", + "CCOC(=O)CCC(=O)N1CCC(c2nnc(-c3ccccc3OC)s2)CC1", + "COc1cccc(CCC(=O)N2CCC(n3cc(C(=O)O)cn3)CC2)c1OC", + "O=C(CCN1C(=O)NC2(CCCC2)C1=O)NCCc1ccc2c(c1)OCCO2", + "COc1ccc(C(=O)N2CCC(Oc3cc(C)nc(C)n3)C2)c(OC)c1OC", + "CC(C)(O)CS(=O)(=O)Nc1ccc2c(c1)CCN(C(=O)COc1cccnc1)C2", + "Cc1oc(C)c(S(N)(=O)=O)c1C(=O)NCC(C(=O)N1CCOCC1)c1ccccc1", + "CCOC(=O)C1CCN(S(=O)(=O)c2ccc3onc(C(=O)N4CCCC4)c3c2)CC1", + "COc1cc2oc(=O)cc(C)c2cc1CCC(=O)N[C@@H](CCCNC(N)=O)C(=O)O", + "Cc1sc(NC(=O)CCC2CCNC2)nc1-c1ccc2c(c1)CCC2", + "O=C(Nc1nc2c(s1)CN(Cc1ccccc1)CC2)C1CCCCC1", + "CCC(C)NC(=O)c1ccc(-c2ccc(N3CCSCC3)nc2)cc1", + "Cc1cc(C(C)Nc2ccc(-c3cn4c(n3)CCCC4)cc2)nn1C", + "CC(C)(C)c1ccnc(-c2cc(C(C)(C)C)cc(C(N)=NC#N)n2)c1", + "c1cc(CN2CCN(c3nc(C4CC4)nc4c3CCC4)CC2)ccn1", + "Cc1n[nH]c(C)c1C1CCCN1C(=O)NCCc1c[nH]c2ccccc12", + "Cn1nc2c(c1CN1CCN(c3nc4ccccc4o3)CC1)CCCC2", + "CC(C)C(=O)Nc1cc(C(=O)Nc2cccnc2N2CCCCC2)ccn1", + "CCn1cnnc1C1CCN(C(=O)Cc2c[nH]c3ccc(OC)cc23)CC1", + "O=C(NCc1ccc(C(=O)N2CCCCC2)cc1)N1CCn2cncc2C1", + "Cc1ccc(-n2nc(NC(=O)N3CCCC3C(=O)NC3CC3)cc2C)cc1", + "O=C(NC1CC1)C1CCCN1C(=O)NCc1cnn(Cc2ccccc2)c1", + "Cc1c(C(=O)NC2CCN(C(=O)C3CC3)CC2C)cnn1-c1ccncc1", + "O=c1ccc2cc(OCCCCc3nnnn3C3CCCCC3)ccc2[nH]1", + "CCC1CN2C=NC(N3CCN(C(=O)COc4ccccc4)CC3)=CC2=N1", + "Cc1cc(C2CCCN(C(=O)CCn3cnc4sc(C)c(C)c4c3=O)C2)n[nH]1", + "O=C1CCCN1Cc1cn(C2CN(C(=O)C3(c4cccs4)CCCC3)C2)nn1", + "CCCCN(C)S(=O)(=O)c1c(C)nn(-c2ccc(-c3ccccc3)nn2)c1C", + "CN(C1=NS(=O)(=O)c2ccccc21)C1CCN(Cc2c3c(nn2C)CCC3)C1", + "Cc1cc(N2CCC(N(C)S(=O)(=O)Cc3ccccc3)C2)n2nc(C)cc2n1", + "CC(C)CCn1c(SCC(=O)N(C)c2ccccc2)nc2cn(C)nc2c1=O", + "O=C(CSc1ccc(N2CCCC(C(=O)NC3CC3)C2)nn1)NCc1cccs1", + "O=S(=O)(c1cccs1)N1CCCC2(C1)Nc1cccnc1N=C2NC1CCCC1", + "CCn1nc(C)cc1C(=O)Nc1ccccc1C(=O)N1CCC(C(N)=O)CC1", + "CC1CCCN(C(=O)C(Cc2cn(-c3cncc(C(=O)O)c3)nn2)C2CC2)C1", + "COc1ccccc1CC1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2C)CC1", + "O=C(Nc1ccc(C(=O)N2CCCCCC2)cc1)c1cn(C2CCOC2)nn1", + "O=C(Cn1nc2n(c1=O)CCCCC2)NCC(=O)N1CCc2ccccc2C1", + "O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cc(NC2COC2)ncn1", + "Cc1c(C)n2c3c(=O)n(CCC(C)C)c(=O)n(C)c3nc2n1Cc1ccco1", + "CCCNC(=O)CSc1nc2c(c(=O)n(Cc3ccc(C)cc3)c(=O)n2C)n1C", + "Cc1ccc2nc(NC(=O)C3CCN(S(=O)(=O)c4cn(C(C)C)cn4)CC3)sc2c1", + "CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)O)cc3OC)nc2N1C(C)C", + "Cn1c(=O)c2c(SCC(=O)NCc3ccco3)nc(CC(C)(C)C)nc2n(C)c1=O", + "COc1ccc(N2CCN(C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)CC2)nn1", + "Cc1cc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)sc1CC[C@@H]1CNc2[nH]c(N)nc(=O)c2C1", + "CO/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(C)CS[C@H]12)c1csc(N)n1", + "c1cc(CN2CCCN(c3ccc4nnc(C5CCC5)n4n3)CC2)ccn1", + "CCc1ccc(NC(=O)N2CCN(c3cnn4c(CC)nnc4c3)CC2)cc1", + "Cn1nnc2c(N3CCN(C(=O)c4ccc(C(C)(C)C)cc4)CC3)ncnc21", + "Cc1cc(N2CCCC(NC(=O)c3cnc4c(cnn4C(C)C)c3)C2=O)n(C)n1", + "Cc1cc(C)n(-c2cc(OCC3CCN(C(=O)c4cncn4C)CC3)ncn2)n1", + "O=C(C1CCCN1c1nnc(N2CCCC2=O)s1)N1CCN(c2ccccn2)CC1", + "CCOc1ccc(C(=O)N2CCN(c3ncnc4c3nnn4C)CC2)cc1OCC", + "O[C@@H]1CCC[C@@H](N(Cc2ccccc2)Cc2ccccc2)C1", + "CCN(CC)CCOC(=O)C(c1ccccc1)c1ccccc1", + "C[C@]12CCC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@]2(O)CC#N", + "Cc1cccc(C)c1OCC(O)CN1CCc2ccccc2C1", + "COc1ccc2cc(C(C)C(=O)NC3CCCCC3)ccc2c1", + "CC(C)CC(C(=O)O)N(Cc1ccccc1)Cc1ccccc1", + "CCOc1ccc2ccccc2c1C(=O)NC1CCCCCC1", + "COc1ccc(CCCC(=O)Nc2cc(C)ccc2C)cc1C", + "CCC(Oc1cccc(C)c1)C(=O)Nc1c(C)cc(C)cc1C", + "Cc1ccc(OCCCC(=O)NCCc2ccccc2)c(C)c1", + "Cc1ccsc1C(=CCCN1CCC[C@@H](C(=O)O)C1)c1sccc1C", + "CCN(CC)CCOC(=O)C(O)(c1ccccc1)c1ccccc1", + "C[C@@H]([C@@H](O)c1ccc(O)cc1)N1CCC(O)(c2ccccc2)CC1", + "CCc1ccc(OCCCC(=O)Nc2cc(C)ccc2OC)cc1", + "COc1cccc(CC(=O)NCC(C)(O)CCc2ccccc2)c1", + "OC[C@H]1CN(Cc2ccccc2)C[C@@H](COCc2ccccc2)O1", + "CCC(C(=O)NCC(OC)c1ccccc1OC)c1ccccc1", + "COc1ccc(CC(=O)NCCCCc2ccccc2)cc1OC", + "CCc1ccc(OCC2NCCc3cc(OC)c(OC)cc32)cc1", + "CC(C)(C)NCc1ccc(OCC2COc3ccccc3O2)cc1", + "Cc1ccccc1OCC(=O)N1CCC(CSCc2ccco2)CC1", + "CS(=O)(=O)c1ccc(CCC(=O)NCC2(c3cccs3)CCCC2)cc1", + "COc1ccc(CC2NCCc3cc(OC)c(OC)cc32)cc1OC", + "COc1ccc(C2CC(=O)N(C)C3=C2C(=O)CC(C)(C)C3)cc1OC", + "COc1ccc(CCC(=O)N(Cc2ccco2)C2CCOCC2)cc1", + "COc1ccc(CCC(=O)NCC(OC)c2cccc(OC)c2)cc1", + "COc1cc(OC)c(OC)cc1CNCC1OCCc2ccccc21", + "CCCCCC(=O)Oc1ccccc1N1C(=O)C2CCCCC2C1=O", + "CCOc1ccc(OCc2ccc(C(=O)N3CCC(C)CC3)o2)cc1", + "COCCCN1C(=O)C(O)=C(C(=O)C2CC2)C1c1ccc(OC)c(OC)c1", + "CCCC(C)NC(=O)C1CCCN(C(=O)c2ccc(Br)cc2-n2cncn2)C1", + "COc1ccc(-c2nc(C)c(Cl)c(OCCCN3CCCCC3)n2)cc1", + "CC(C)N1CC(NC(=O)C2CCCN(C(=O)c3ccc(Cl)cc3)C2)CC1=O", + "CC(C)(C)OC(=O)N1CCC([C@@](C)(O)c2ccc3cnc(Cl)cc3n2)CC1", + "Cn1c(C(=O)N2CCCC2)nnc1N1CCC(C)(c2cccc(Cl)c2)CC1", + "CCCn1cc(C(=O)NCc2ccc(F)cc2F)c(S(=O)(=O)N2CCC(C)CC2)n1", + "O=C(Cc1ccccc1)N1CCCC(C(=O)N2CCN(CC(F)(F)F)CC2)C1", + "O=C1C(N2CCCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)CCN1CC1CC1", + "O=C1C(N2CCN(c3nc(C4CC4)nc4c3CCC4)CC2)CCN1CC(F)(F)F", + "CCCN1CCN(C(=O)c2cc(-c3ccc(F)cc3)cn2CC)CC1", + "CC1CCCCN1CCNC(=O)Cc1cccn1-c1ccc(F)cc1", + "O=C(NCC1(c2ccc(F)cc2)CC1)NC1CCN(C(=O)C2CC2)CC1", + "COC1CCCC1CNC(=O)C1CCN(c2ccc(C#N)cc2F)CC1", + "Cc1n[nH]c(C)c1CCC(=O)N1CCC(CO)(Cc2ccc(F)cc2)C1", + "CCCOc1cn(-c2ccc(F)cc2)nc1C(=O)NC1CCCCC1C", + "COCCN1CCC(NC(=O)C(C)(C)c2csc(-c3ccccc3F)n2)C1", + "COCC(NC(=O)N1CCN(c2ccc(F)c(OC)c2)CC1)c1ccc(C)o1", + "CS(=O)(=O)NCC1CCCCN1C(=O)C1CSC2(c3ccc(F)cc3)CCC(=O)N12", + "Cc1nn(-c2ccc(F)cc2)cc1CNC(=O)NC1CCN2CCCCC12", + "CC1(C)CC(NC(=O)N2CCC(Cn3ccnn3)CC2)c2ccc(F)cc2O1", + "Cc1noc(C2CCN(CC(=O)N3CCN(c4ccccc4F)CC3)CC2)n1", + "CCCn1cc(CNC(=O)CN2CCN(Cc3ccc(F)cc3)C2=O)c(C)n1", + "Cn1cnc(S(=O)(=O)N2CCC(C(=O)N3CCN(c4ccc(F)cc4)CC3)CC2)c1", + "CC(CN(C)C)CN1c2ccccc2CCc2ccccc21", + "O=C(NCC1(C2CC2)CC1)C1CCCN1C(=O)Cc1ccccc1", + "CC[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12", + "CC[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12", + "CC[C@H]1[C@@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@]45C[C@@H]([C@H]2[C@H]5O)N3[C@@H]1O", + "CC(C)c1ccc(OCC(=O)N(Cc2cccn2C)C2CC2)cc1", + "CCC1C2CC3C4N(C)c5ccccc5C45CC(C2C5O)N3C1O", + "CC[C@H]1C2CC3[C@@H]4N(C)c5ccccc5[C@]45C[C@@H]([C@H]2[C@H]5O)N3[C@@H]1O", + "CC[C@H]1C2CC3[C@@H]4N(C)c5ccccc5[C@]45C[C@@H]([C@H]2[C@H]5O)N3[C@H]1O", + "Cc1ccc(OCC(O)CN2CCN(c3ccccc3)CC2)cc1", + "CCCCCCc1ccc(/C(C)=N/NC(=O)c2ccoc2C)cc1", + "CCOc1ncccc1C(=O)Nc1c(C(C)C)cccc1C(C)C", + "CC(=O)N1CCC(C(=O)N2CC3(CC(c4ccccc4)C3)C2)CC1", + "O=C(C1CCc2ccccc2O1)N1CC(N2CC3CCCC3C2)C1", + "O=C(C1CSCN1C(=O)CC1CCc2ccccc2C1)N1CCCC1", + "CN(C(=O)CCCOc1ccc2[nH]c(=O)ccc2c1)C1CCCCC1", + "Cc1cccc(C)c1OCC(=O)NCC(c1ccco1)N1CCCC1", + "CCOC(=O)c1c(C)c(C(=O)NC(C)c2ccccc2)c(C)n1CC", + "O=C(O)CC1(CNC(=O)CCc2c[nH]c3ccccc23)CCCCC1", + "CCOc1ccccc1C(=O)NCC1CCN(Cc2ccco2)CC1", + "CCc1ccc(C2NC(=O)NC(C)=C2C(=O)OC2CCCCC2)cc1", + "CCOC(=O)c1cnc2ccc(OCC)cc2c1NC1CCCCC1", + "CCCC(NCc1ccc(OCC(N)=O)c(OC)c1)c1ccccc1", + "COC1CCN(C2CCN(S(=O)(=O)c3cccc4ccccc34)CC2)C1", + "COc1ccccc1OCc1ccc(C(=O)NCC2CCCN(C)C2)o1", + "COC(=O)c1ccnc(C(=O)N2CC(C)(C)O[C@@]3(C[C@@H]4CC[C@H]3C4)C2)c1", + "COc1ccc(C(=O)NCc2ccc(OCCN(C)C)cc2)cc1OC", + "COc1cc(C(=O)NCC(c2ccccc2)N(C)C)cc(OC)c1OC", + "CC(Oc1ccc2c(c1)OCO2)C(=O)N1CC(N2CC3CCCC3C2)C1", + "COc1cccc2cc(C(=O)NCC3(N4CCOCC4)CCSCC3)oc12", + "CCCN1C(=O)C(C)(C)COc2ccc(NS(=O)(=O)c3ccc(CC)s3)cc21", + "Cc1c(CC(=O)NCCCN2CCOCC2)c(=O)oc2c(C)c(O)ccc12", + "Cn1ccnc1[C@@H]1OCC[C@H]1C(=O)N1CCCN(c2ccccc2)CC1", + "COc1ccc(Cn2cc(C(=O)N3CCC(N4CCCC4)C3)cn2)cc1", + "Cc1cccc(N2CC(C(=O)Nc3ccnn3C(C)(C)C)CC2=O)c1C", + "O=C(C1CCCC2CC21)N1CCC2(C1)CN(c1ncc3c(n1)COC3)C2", + "CC(C)n1cnc(C(=O)NC2CCN(C(=O)CCc3ccccc3)C2)c1", + "CCC(C(=O)NC1CCCN(c2cccnn2)C1)c1ccc(OC)cc1", + "O=C(C1CCc2[nH]ncc2C1)N1CCN(CCOc2ccccc2)CC1", + "O=C(NC(Cc1ccccc1)c1nnc(N2CCCCCC2)o1)C1CC1", + "Cc1cccc(N(C)C(=O)Cn2c(N3CCCCC3)nc(C)cc2=O)c1", + "Cc1cnc(N(C)C2CCCN(C(=O)COc3ccccc3C)C2)nc1", + "CCN(CC)C(CNC(=O)c1sc2nccn2c1C)c1cccc(OC)c1", + "COCCCNc1c(-c2cccc(C)c2)nc2sc(C(=O)N(C)C)c(C)n12", + "CN(C)CCn1c2c(c(SCC(=O)NCc3ccccc3)nc1=O)CCC2", + "O=C(NC1CC1)C1CCCN1C(=O)NCc1ccc(N2CCCC2=O)cc1", + "CC(C)c1cc(C(=O)Nc2ccc(NC(=O)CCN(C)C)cc2)cc(=O)[nH]1", + "Cn1c(=O)[nH]c2ccc(C(=O)NC3CCN(C(=O)C4CCCCC4)C3)cc21", + "CNC(=O)C1CCCCN1C(=O)c1ccc2c(c1)[nH]c(=O)n2C1CCCC1", + "Cn1cc(C2CN(C(=O)OCCN3CCOCC3)Cc3ccccc32)cn1", + "Cc1cnc(OCC23CCCC2CN(C(=O)Cc2c(C)noc2C)C3)nc1", + "CN1C(=O)NC(c2ccc(O)cc2)C2=C1CN(CCN1CCCCC1)C2=O", + "Cc1c(NC(=O)CNC(=O)C2CCCCC2)c(=O)n(-c2ccccc2)n1C", + "O=C(NC1CCN(c2ccccn2)CC1)C1CCCCN1S(=O)(=O)c1cccs1", + "CCOc1ccccc1C(=O)N1CCCC1C(=O)Nc1cnn(CCOC)c1", + "CCc1nnc([C@H]2C[C@@H](O)CN2C(=O)c2ccnc(OC3CCCCC3)c2)o1", + "COC(=O)[C@H](C)NC(=O)N1CCN(C(=O)CCc2c[nH]c3ccccc23)CC1", + "CC[C@@H](C)[C@H](NC(=O)N1CCN(C(=O)c2cc3ccccc3[nH]2)CC1)C(=O)O", + "CC(C)c1ccc(-c2nc(CC(=O)N[C@H](CCCNC(N)=O)C(=O)O)cs2)cc1", + "COC(=O)[C@H](CCSC)NC(=O)N1CCN(C(=O)c2c[nH]c3ccccc23)CC1", + "CCOc1ccc(S(=O)(=O)N2CC3CN(c4nccc(OC)n4)CC3C2)cc1C", + "CCc1cc(=O)oc2cc(OC(C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)ccc12", + "c1c(OCC2CCN(Cc3nc4c(s3)CCC4)CC2)nnc2c1CCC2", + "CN1CCC(N2CCN(C(=O)c3ccc(-c4cccs4)nc3)CC2)CC1", + "Cc1c(C)c(CSc2nccn2C)c(C)c(C)c1CSc1nccn1C", + "Cc1nc2ccnn2c(C)c1CCC(=O)N1CCCC1c1c(C)n[nH]c1C", + "Cc1nn(C(C)C)c(C)c1S(=O)(=O)N1CCC2CN(c3ccc(C#N)cn3)CC21", + "CN1C(=O)C[C@H](C(=O)NCc2cccnc2N2CCOCC2)[C@H]1c1nccn1C", + "O=C(CCc1nc(-c2ncccn2)no1)N1CCN(C(=O)C2CCCCC2)CC1", + "Cc1nc(N2CCN(Cc3ccccc3)CC2)nc(N2CCOCC2)c1[N+](=O)[O-]", + "Cc1ccn(-c2ccc(N3CCN(c4ccc(C(C)(C)C)nn4)CC3)nn2)n1", + "COc1ccc(NC(=O)N2CCN(c3nc(N)nc4c3cnn4C)[C@@H](C)C2)c(C)c1", + "CCn1nnc2c(N3CCN(C(=O)NCc4ccc(OC)c(OC)c4)CC3)ncnc21", + "CCN(Cc1cc(Nc2nc(C)cn3c(-c4cn[nH]c4)cnc23)sn1)C(C)(C)CO", + "C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C", + "CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)C(C)(C)CCC1=O", + "COc1cc(CCC(O)CC(O)CCc2ccccc2)ccc1O", + "C=CC(C)(C)c1cc2cc(CC(O)C(C)(C)O)c(OC)cc2oc1=O", + "C=C1C(=O)[C@]23C[C@H]1C[C@@H](O)[C@H]2[C@@]12CO[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2OC3=O", + "C=C1C(=O)[C@@]23C(=O)O[C@H]4CCC(C)(C)[C@H]5[C@H](O)OC[C@@]45[C@@H]2CC[C@@H]1[C@H]3O", + "C=C1C(=O)O[C@@H]2[C@H]1CC(=O)[C@H](C)[C@@](O)(C(=O)/C=C/C)[C@H]2OC(=O)C(C)CC", + "CCn1ccnc1CN1CCCN(C(C)C(=O)Nc2cccc(Cl)c2Cl)CC1", + "CCC(O)(C(=O)N1CCC(C(=O)N2CCOCC2)CC1)c1cccc(Cl)c1", + "Cc1cc(C)n(CCN2CCCN(C(=O)COc3ccc(Cl)cc3)CC2)n1", + "COc1ccc(Cl)cc1S(=O)(=O)N1C2CCC1CC(n1cc(C(C)(C)C)nn1)C2", + "CC1=C(c2ccc(Cl)cc2)S(=O)(=O)N=C1N1CCC(NC(=O)NC(C)(C)C)CC1", + "C[C@]1(O)CCC[C@@H]1n1c(=O)c(C(F)F)cc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc21", + "C[C@@]1(O)CCC[C@H]1n1c(=O)c(C(F)F)cc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc21", + "C[C@@H]1COCCN1c1nc(-c2cnc(N)cc2C(F)F)nc(N2[C@H](C)COC[C@@H]2C)n1", + "O=C(CCC1CCCC1)NCC1CC(=O)N(Cc2ccc(F)cc2)C1", + "Cc1cc(F)ccc1-c1ccc(CNCC(C)(O)CN2CCOCC2)o1", + "CC1Cc2cc(F)ccc2C(C)N1C(=O)CCC(=O)N1CCC(O)CC1", + "CC(O)C(=O)N1CCN(C(=O)C2(c3ccc(F)cc3)CCCCC2)CC1", + "O=C(N1CCC(N2CCS(=O)(=O)CC2)CC1)C1(c2cccc(F)c2)CCC1", + "O=C(NC12CCCC1N(c1cc(F)ncn1)CCC2)C1CC2CCCC21", + "COCCN1CCCC1CNC(=O)CCc1nc(-c2ccc(C)c(F)c2)no1", + "CC1CCCN(CCCNC(=O)c2nc(CCS(=O)(=O)c3ccc(F)cc3)no2)C1", + "CCN(CC)CCCC(C)Nc1c(C#N)c(SC)nc2ccc(F)cc12", + "CN1CCC(C2CCN(C(=O)NCc3nc(-c4ccc(F)cc4)n[nH]3)C2)CC1", + "CCN(CCCc1ccccc1)CCCc1ccccc1", + "Cc1ccccc1C1(C(=O)N2CCCC(N3CCNC3=O)C2)CCC1", + "Cc1nc(-c2ccccc2)oc1CN1CCN(CC2CCCO2)CC1", + "CCOc1cc2nccc(N3C[C@H]4CN(C)C[C@H]4C3)c2cc1OCC", + "CC(C)C1CCCN(C(=O)NCc2cc3ccccc3n(C)c2=O)C1", + "CCc1nc2ccc(C(=O)NC3CCC(CO)CC3)cc2nc1CC", + "O=C1NCc2c(NC(=O)N3CCCC4(CCCCC4)CC3)cccc21", + "COc1ccc(C(NC(=O)C2CCCCCC2)c2nccn2C)cc1", + "CC1(CNC(=O)N2CC(=O)NC3CCCCC32)Cc2ccccc2C1", + "O=C(Nc1ccccc1N1CCCC1)NC1C2CCOC2C12CCC2", + "COc1c(CN)cc(CN)cc1OCCCN1Cc2ccccc2C1", + "CCn1cc(-c2ccc(OC)cc2)cc1C(=O)N1CCCN(C)CC1", + "CCC(CC)C(=O)N1CCC(Cc2nnc(-c3ccccc3)o2)CC1", + "CC(C)c1ccc(OCC(=O)N2CCC(c3cncn3C)CC2)cc1", + "CC(C)(C)c1nc2ccccc2n1C1CN(C(=O)C2CCCCO2)C1", + "Cc1noc(C)c1CN1CCN(C(=O)CCCc2ccccc2)CC1", + "Cc1cc2c(cc1C)N(CC(=O)NC(C)(C)C)C(=O)C1CCCC1=N2", + "Cc1cc(C(=O)N2CCOCC2)ccc1NC(=O)N1CCC(C2CC2)C1", + "COc1ccccc1C1(C(=O)N2CCN3C(=O)NCC3C2)CCCCC1", + "Cc1ccccc1-c1noc(C(C)N2CCOCC3(CCOCC3)C2)n1", + "O=C(CN1CCOc2ccccc21)N1CCC(C(=O)N2CCCC2)CC1", + "O=C(c1ccc(=O)[nH]c1)N1CCN(C(=O)C2CC2C2CCCCC2)CC1", + "O=C(NCC(=O)N1CC(N2CC3CCCC3C2)C1)OCc1ccccc1", + "O=C(NCC1CCCO1)c1cccc(NC(=S)NC(=O)C2CCCCC2)c1", + "CCC(=O)N1CCCCC1C(=O)NC1CC(=O)N(c2cccc(OC)c2)C1", + "CCC(C)N(CC(=O)OC)C(=O)c1nn(-c2ccc(C(C)C)cc2)cc1O", + "Cc1cccc2sc(N(CC3CCCO3)C(=O)C3CCN(S(C)(=O)=O)CC3)nc12", + "COc1cccc(NC(=O)N2C3CCC2CC2(C3)CN(C)C(=O)CO2)c1OC", + "COCCN1CCC(N2CCCN(C(=O)c3ccc4c(c3)OCO4)CC2)C1=O", + "Cc1cc(C(=O)NCCCSC2CCCCC2)n(-c2ccccc2)n1", + "Cc1cc(C)n(CC2CCN(C(=O)CSCc3ccccc3)CC2)n1", + "CC(c1ccccc1)N1CCN(c2cc(N3CCCC3)ncn2)CC1", + "CCCCNc1cc(C)nc2nc(-c3ccc(C(C)(C)C)cc3)nn12", + "CC1CCN(C(=O)Nc2ccn(CCc3ccncc3)n2)CC12CCC2", + "CC1CCCCN1C(=O)CN1CCn2c(Cc3ccccc3)nnc2C1", + "CC(=O)NC1CCCN(C(=O)c2cc(C3CC3)nc3c2cnn3C(C)C)C1", + "CC1CCN(c2ccc(C(=O)Nc3cnn(CC4CCCO4)c3)cn2)CC1", + "CCC(C(=O)Nc1ncn(CC(=O)N2CCCCCC2)n1)c1ccccc1", + "CC(CC(=O)NCc1cccnc1-n1ccnc1)NC(=O)C1CCCCC1", + "CN(C(=O)N1CCC(c2nc(-c3ccccc3)n[nH]2)CC1)C1CCOCC1", + "CC(C(=O)NC1CC1)N1CCN(CCc2nc(-c3ccccc3)no2)CC1", + "Cc1noc(C2CCCN(C(=O)NCCN3CCc4ccccc4C3)C2)n1", + "Cc1noc(C2CCCN(C(=O)NCC3CCN(c4ccccc4)C3)C2)n1", + "CN(C)CCn1ccc(NC(=O)C2CCCN2C(=O)Cc2ccccc2)n1", + "Cn1cc(C(=O)Nc2ccc(N3CCOCC3)cn2)c(C2CCCCC2)n1", + "O=C1CCc2cc(OCCCCc3nnnn3C3CCCCC3)ccc2N1", + "CCOc1ccccc1C(=O)NCC(=O)N1CCC(c2nncn2CC)CC1", + "O=C(CCc1nc(-c2ccccn2)no1)N1CCC(CN2CCOCC2)CC1", + "Cc1cn2c3c(=O)n(CC(=O)C(C)(C)C)c(=O)n(C)c3nc2n1C1CCCC1", + "CCNc1cc(C)nc(N2CCN(C(=O)c3ccc(OC)c(OC)c3)CC2)n1", + "NC(=O)C1CCN(C(=O)CCn2cnc3cc(S(=O)(=O)N4CCCC4)ccc32)CC1", + "COCCn1c(N[C@@H](CO)c2ccc(OC)c(OC)c2)nc2c1c(=O)n(C)c(=O)n2C", + "Cc1nc2c(c(C)nn2C)c(C)c1CC(=O)N1CCCC(Cn2ccnn2)C1", + "Cc1nc(C(=O)N2CCn3nc(C4CC4)cc3C2)nc(N2CC[C@@H](N)C2)c1C", + "Cc1ccc(Nc2nc(N3CCN(CCO)CC3)nc3c2cnn3C)cc1C", + "O=C(CN1CCN(C(=O)NCc2cccnc2-n2ccnc2)CC1)N1CCCC1", + "CC(=O)N1CCN(CC#CCOC2CCN(c3ccc4nncn4n3)CC2)CC1", + "Cc1cc(C)nc(SCCn2c(N3CCC(C)CC3)nc3c2c(=O)[nH]c(=O)n3C)n1", + "CCS(=O)(=O)N1CCN(c2ccc(Nc3ncc(C(N)=O)c(NC4CC4)n3)cc2)CC1", + "CS(=O)(=O)N1CCN(Cc2cn3cc(-c4cnc(N)nc4)nc(N4CCOCC4)c3n2)CC1", + "COc1ccc(C2CC(=O)C=C(NC3CCCCCC3)C2)cc1", + "Cc1ccc(NCC(O)COc2cc(C)ccc2C(C)C)cc1", + "OC(CC#CCN1CCOCC1)(c1ccccc1)C1CCCC1", + "Cc1ccc(OCC(O)CN(CCO)Cc2ccccc2)c(C)c1", + "CCCCc1ccc(NC(=O)C23CCC(C)(C(=O)O2)C3(C)C)cc1", + "COc1ccc(CCNCC(O)COc2cccc(C)c2)cc1OC", + "COc1ccc(C(O)C(C)NC(C)C(O)c2ccc(OC)cc2)cc1", + "CCOC(=O)CO[C@H]1C[C@@H](NC(=O)OCc2ccccc2)[C@@H]2OC(C)(C)O[C@@H]21", + "CC(C)(CNC(=O)N1CCOC2(CCOCC2)CC1)c1ccc(Cl)c(Cl)c1", + "COCCN1CCC(N2CCCN(C(=O)c3cc(Cl)ccc3OC)CC2)C1=O", + "FC(F)Oc1cc2c(cc1CNC1CCC(N3CCCCC3)CC1)OCO2", + "Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)NCC1CCC(F)(F)CC1", + "CC(C)(C)c1ccc(N2CC3CN(C4CCN(CC(F)(F)F)C4=O)CC3C2)nn1", + "Cc1nc(N2CCN(C(=O)C3CCCN3C(=O)OC(C)(C)C)CC2)cc(C(F)(F)F)n1", + "O=C(NC1CCN(CC2CC2)CC1)N1CCOC(c2cccc(F)c2)C1", + "CC(C(=O)N(C)Cc1cccc(F)c1)N1CCC(N2CCCC2=O)CC1", + "O=C(NCC(c1ccccc1F)N1CCOCC1)N1CCC(C2CC2)C1", + "COCCN1C2CCC1CC(N(C)C(=O)c1ccc(NC(C)=O)c(F)c1)C2", + "CC(=O)Nc1cc(C(=O)N2CCC(CCN3CCOCC3)CC2)ccc1F", + "CCCN1CCC(CNC(=O)NCc2ccc(-n3ccnc3C)c(F)c2)C1", + "CCc1cccc(CC)c1C(OCCN(C)C)c1ccncc1", + "O=C(CCN1CCCCC1)Nc1c2c(cc3c1CCC3)CCC2", + "CCCCc1ccc2[nH]c(C)c(CN3CCCCC3)c(=O)c2c1", + "CCc1ccc2[nH]c(C)c(CN3CCCCC3CC)c(=O)c2c1", + "Cc1cccc(N2CCN(C(=O)C3CC4CCC3C4)CC2)c1C", + "CCCCC/C(=N/NC(=O)C1C2CCCCC21)c1ccccc1", + "CC(C)c1ccc(S(=O)(=O)NCC2CCN(Cc3cccs3)CC2)cc1", + "CCc1cccc2c1OCCC2NC(=O)C1(NC(C)=O)CCCCC1", + "CC(C)COc1cccc(C(=O)N2CCCCC2C2CNC(=O)C2)c1", + "O=C(NCCC(=O)N1CCCCC1)C1CC(OCc2ccccc2)C1", + "O=C(c1ccccc1OCC1CC1)N1CCN(C2CCOCC2)CC1", + "COc1ccc(C2(C(=O)N3CCC(N(C)C(C)=O)CC3)CCC2)cc1", + "CC1CC(CO)CN(C(=O)C(=O)NC2CC(C)(C)c3ccccc32)C1", + "OC(COc1ccc2cc[nH]c2c1)CN1CCC2(CCOCC2)CC1", + "Cc1ccc(CN2C(=O)CCC2C(=O)N2CCCC2CC(C)O)cc1", + "Cc1c(C(NC(=O)NC2CCC(O)CC2)C(C)C)oc2ccccc12", + "CC(C)NC(=O)c1ccccc1OCC1CCN(C(=O)C2CC2)CC1", + "CCCC(=O)N1CCCC(COc2ccc(C(=O)NC3CC3)cc2)C1", + "Cc1ccc(C(C)C)c(OCC(=O)N/N=C2\\CC(=O)CC(C)(C)C2)c1", + "CC(C)CN(CC(C)C)C(=O)CCCN1C(=O)c2ccccc2C1=O", + "CC(C)NC(=O)c1ccc(OCC2CCCN(C(=O)C3CC3)C2)cc1", + "CCCCCOC(=O)C1=C(C)NC(=S)NC1c1ccccc1OCCC", + "CC1CC(NS(=O)(=O)c2cc3c4c(c2)CCN4C(=O)CC3)CC(C)(C)C1", + "O=C(NC1CCCCC1)C1CCc2sc(C(=O)N3CCOCC3)cc2C1", + "CC(C)N(C)C(=O)C1CCN(C(=O)CCc2ccc(C(=O)O)cc2)CC1", + "CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)OCCCc1cccnc1", + "O=C(NCC1(N2CCOCC2)CCCCC1)C1COc2ccccc2O1", + "Cc1ccc(C(=O)CCC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1", + "COc1cccc(N2C(=O)CN(C3CCCCCC3)C3CS(=O)(=O)CC32)c1", + "CC1OC2(CC3CCC(C2)N3S(=O)(=O)CCc2ccccc2)CN(C)C1=O", + "Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)C12CCC(C)(C(=O)C1)C2(C)C", + "COc1ccc(CCNC(=O)C(=O)NC2CC3(COC(C)C3)C2)cc1OC", + "CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O", + "CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC(C(=O)O)CC1", + "CCOc1ccccc1OCCN[C@H](C)Cc1ccc(OC)c(S(N)(=O)=O)c1", + "CCCCS(=O)(=O)Nc1ccc2c(c1)c1c(n2S(=O)(=O)CCCC)CCCC1=O", + "CCC(C(=O)Nc1ccc(C)cc1)N1CCC(c2ccn(C)n2)CC1", + "CC(C)c1ccccc1NC(=O)CN1CCC(Cc2cnn(C)c2)C1", + "Cc1cc(C)n(-c2ccc(CNC3CCCC34CCOCC4)cn2)n1", + "CN(C)C1CCCN(CC(=O)NCCc2cccc3cccnc23)C1", + "CCC(CC)C(=O)N1CCN(c2nccn2-c2ccc(C)cc2)CC1", + "Cc1cc(C)n(CCN2CCCN(C(=O)c3ccccc3C)CC2)n1", + "CC(NC(=O)[C@@H](N)Cc1cn(Cc2ccccc2)cn1)C1CCOCC1", + "CCn1ncc2cc(C(=O)NC3CCC4(CCOCC4)CC3)c(C)nc21", + "CCNC(=O)CCCC(=O)N1CCCC(c2nc3ccc(C)cc3[nH]2)C1", + "Cc1ccc2nc(CNC(=O)NC3CCC4(CCOCC4)CC3)cn2c1", + "O=C(NCCc1c[nH]c2ccccc12)N1CCC[C@H]1CN1CCOCC1", + "CC(C)C1CN(C(=O)C2CCN(c3ccc(C#N)cn3)CC2)CCCO1", + "O=C(C1CN(C(=O)C2CCCCC2)C1)N1CCC(c2ccncn2)CC1", + "Cc1nc(N2CCCC(C(=O)NC3CCCC3)C2)c2c(C)c(C)oc2n1", + "COc1cc(CN2CCCC(N(C)c3ncc(C)cn3)C2)cc(OC)c1", + "CC(C)C(=O)N1CCCN(C(=O)Nc2ccccc2N2CCCC2=O)CC1", + "Cc1cc(C)nc(OC2CCC(NC(=O)CCc3c(C)noc3C)CC2)n1", + "O=C(N/N=C/C1CCCCC1)c1ccc(C(=O)N/N=C/C2CCCCC2)o1", + "CN1CC(C(=O)N2CCC(COc3cc(C4CCC4)ncn3)CC2)CC1=O", + "Cc1nc(-c2c(C)c(C)nn(C)c2=O)sc1C(=O)NCC(O)C1CCCCC1", + "CN1CCC(Oc2ccc(CNS(=O)(=O)c3cn4c(n3)CCCC4)cc2)CC1", + "Cn1cc(S(=O)(=O)N2CCCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)cn1", + "O=C(NCC1(O)CCCCCC1)Nc1ccc2nc(N3CCOCC3)oc2c1", + "COc1ccc(CNC(=O)CN2CCC(N3C(=O)O[C@H]4CNC[C@H]43)CC2)cc1", + "O=C(CCc1nc(-c2ccco2)no1)N1CCC(CCN2CCOCC2)CC1", + "COc1cc(C)ccc1C(=O)N1CCC2(NC(=O)CCNC(N)=O)CCCC12", + "CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)NO)CC(C)C", + "Cc1nc(-c2nnn(C)c2CO)ccc1O[C@H]1CCC[C@H](C(=O)OC(C)C)C1", + "COCCCNC(=O)NC1CCN(C2=NS(=O)(=O)C(c3ccccc3)=C2C)CC1", + "COc1ccccc1CNC(=O)C1CCN(S(=O)(=O)c2cn(C(C)C)cn2)CC1", + "CCCCOc1ccc(C(=O)N2CCCN(S(=O)(=O)c3cn(C)cn3)CC2)cc1", + "CCOc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3cn(CC)cn3)CC2)cc1", + "Cc1sc(-c2noc(C(C)C)n2)cc1S(=O)(=O)N1CCC(C(=O)N2CCOCC2)CC1", + "Cc1nc(NC2CCN(C3CCOCC3)C2)c2c3c(sc2n1)CCCC3", + "Cc1cc(N2CCN(C(=O)c3cccnc3N(C)C)CC2)nc(C(C)C)n1", + "CC[C@H](CO)Nc1nc(N(C)Cc2ccccc2)c2ncn(C(C)C)c2n1", + "CN(C)c1ncn(-c2cccc(NC(=O)N3CCC(C4CCOCC4)C3)c2)n1", + "C[C@H]1Cc2c(C(=O)N3CCC(n4nnc5c4CCCC5)CC3)n[nH]c2[C@@H](C)O1", + "CC(C)C(=O)Nc1ccc(NC(=O)N2CCN(Cc3nccn3C)CC2)cc1", + "CCC1CN2C=NC(N3CCN(C(=O)CCc4c(C)noc4C)CC3)=CC2=N1", + "Cc1nc(NCCNC(=O)Nc2cccc(C)c2C)cc(N2CCOCC2)n1", + "CC(C)c1cc(NC(=O)N2CCOC3(CCOCC3)CC2)n(-c2ncccn2)n1", + "COc1ccc(CNc2nc(N(CCO)CCO)nc3c2ncn3C(C)C)cc1", + "CCS(=O)(=O)N1CCC(NC(=O)N2CCCC2c2nc(-c3ccccc3)n[nH]2)CC1", + "CC1CC(O)C2(C)C(C(=O)O)=CCCC2C1(C)CCc1ccoc1", + "CC(C)=C1C[C@@]2(C)C(=CC1=O)CC[C@@H](OC(=O)/C(C)=C/CO)[C@@H]2C", + "CCCCC1CCC(C(C)OC(=O)c2ccccc2C(=O)O)CC1", + "C/C=C(/C)C(=O)O[C@H]1C=C(CO)C(=O)[C@H](OC(=O)/C(C)=C/CO)[C@H]1C(C)C", + "O=C(NCCNC(=O)N1CCCC1CN1CCCCC1)c1ccccc1Cl", + "CCS(=O)(=O)Nc1ccc2c(c1)nc(C(C)(C)C)n2CC1CCC(F)(F)CC1", + "CCCCC1CCN(CCCN2C(=O)COc3cc(F)ccc32)CC1", + "COC(C)(C(=O)NC1CCN(CC2CCOC2)CC1)c1ccccc1F", + "O=C(Nc1cc(F)cc(N2CCOCC2)c1)N1CCC(C2CCCN2)CC1", + "CCN1CCN(C2CCN(C(=O)NC(C)Cc3ccccc3F)CC2)C1=O", + "O=C(NCCN1CCCCC1)NC1CCN(C(=O)c2ccccc2F)CC1", + "CC(C)CN1CCN(C(=O)CN2CCN(Cc3ccccc3F)C2=O)CC1", + "O=C(c1cccc(N2CCCC2)c1)N1CCCC(C2CCNC2)C1", + "CN1CCCC2(CCN(CC(=O)Nc3ccc4c(c3)CCC4)C2)C1", + "CN1CCCC(NC(=O)N2[C@@H]3CC[C@H]2CC(c2ccccc2)C3)C1", + "CCC(C)NC(=O)C(C)N1CCC(c2c[nH]c3ccccc23)CC1", + "CC1=C/C(=N/NC(=O)C(C)Nc2c(C)cccc2C)CC(C)(C)C1", + "COc1cc(C(=O)OCCCCN=C(N)N)cc(OC)c1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O", + "Cc1ccc(C(=O)N2CCC(C(=O)N3CCC(C)CC3)CC2)c(C)n1", + "CC(C)C1CCCN1C(=O)NC1CCN(C(=O)c2ccccc2)CC1", + "Cc1ccc(C(=O)NC(C(=O)N2CCN3CCCC3C2)C(C)C)cc1", + "CN(CC12CC3CC(CC(C3)C1)C2)C(=O)c1cn[nH]c1C1CCOC1", + "COc1ccc(C2CCN(C(=O)NC3CCN(C4CC4)CC3)C2)cc1", + "O=C(NCCC(=O)N1CCCCC1)NCC1CCCc2ccccc21", + "O=C1CCCCCCN1CC(=O)N1CCCCCC1c1ccncc1", + "CC1(C)CC1C(=O)N1CCC(c2nccc(C3CCOCC3)n2)CC1", + "CC(NC(=O)N1CCCC1c1ccccc1)C(=O)N1CCCCC1C", + "Cc1nc(CC2CCN(CC(OC(C)C)c3ccccc3)CC2)no1", + "CC(C)C(=O)N1CCC(C(=O)NC2CN(C)Cc3ccccc32)CC1", + "CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1", + "CCCN1CCN(C(=O)CN2C(=O)C(C)(C)c3cc(C)ccc32)CC1", + "CCCCN=C1SC(CC(=O)Nc2cccc(C)c2)C(=O)N1CCCC", + "COc1ccc2sc(N(CCCN(C)C)C(=O)C3CCCCC3)nc2c1", + "COc1cccc2c1CCC2NC(=O)N1CCC[C@H]1CN1CCOCC1", + "CCOc1ccc(N2CC(NC(=O)NC3CCCCC3C)CC2=O)cc1", + "C[C@H](Cc1cccc2c1cnn2C1CCCCO1)NC(=O)OC(C)(C)C", + "O=C(CSc1nc(=O)n(CC2CCCO2)c2c1CCCC2)NC1CCCC1", + "O=C(NC1CCCC1)C1CCN(S(=O)(=O)c2cc(C(=O)N3CCCC3)cs2)CC1", + "COc1ccc(OC)c(S(=O)(=O)N2CCCC(c3nnc(CC(C)(C)C)o3)C2)c1", + "CCCN(CCC)C(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)NC(=O)CO3)CC1", + "c1cc(CNC(c2ncc[nH]2)C2CCCCC2)cc(N2CCCC2)n1", + "CCCN1CCC(N2CCC[C@H]2c2nc(-c3ccccc3)n[nH]2)CC1", + "CCn1cnnc1C1CCN(CC(=O)N(c2ccccc2)C(C)C)CC1", + "CCCc1cc(NC(=O)N2Cc3ccccc3N(C)CC2CC)n(C)n1", + "Cc1ccc(C(C)(C)C(=O)N2CCC(c3nc(N(C)C)n[nH]3)CC2)cc1", + "COc1ccc(CCN2CCN(c3nc(C)cc(N(C)C)n3)CC2)cc1", + "COc1c(C)cnc(CN2CCCC(N(C)c3ncc(C)cn3)C2)c1C", + "CC(C)(C)NC(=O)c1cccc(NC(=O)N2CCC(N3CCNC3=O)CC2)c1", + "CCCc1nc(C(=O)NC[C@@H]2CC(=O)N(C(C)(C)C)[C@H]2c2cnn(C)c2)co1", + "CC(CNC(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1)N1CCOCC1", + "Cn1cncc1[C@H]1[C@H](C(=O)N2CCCC(CC(N)=O)C2)CCC(=O)N1C1CC1", + "COc1ccccc1N1CCN(CCCNc2cc(=O)n(C)c(=O)n2C)CC1", + "CC(C)c1nc(S(=O)(=O)N2CCC(COc3cc4c(nn3)CCC4)CC2)cn1C", + "CCn1cnc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(C)c(N(C)C)c3)CC2)c1", + "CN(CCNC(=O)c1nnc(-c2ccc(S(=O)(=O)N(C)C)cc2)o1)C1CCCCC1", + "CCCN1CCN(S(=O)(=O)c2cc(-c3[nH]ncc3C(=O)N3CCCC3)oc2C)CC1", + "Cc1scc2nc(C(=O)N3CCN(C4CCCCC4)CC3)nc(N(C)C)c12", + "CCCn1cc(CN2CCCN(C(=O)Nc3ccc(C4CC4)nn3)CC2)cn1", + "Cc1nc(N2CCN(CC(=O)N3CCC(C)CC3)CC2)cc(-n2cccn2)n1", + "CNC(=O)c1nc(C)c(C)c(N2CC[C@@H](NCc3nn(C)c4c3COCC4)C2)n1", + "Cn1cc2c(N3CCSCC3)nc(C(=O)N3CCN(C4CCCC4)CC3)nc2n1", + "NC(=O)C(O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1", + "OC(COCC1CC2CCC1C2)CN1CCc2ccccc2C1", + "CCCCCCC/C=C/C=C/C(=O)NCCc1ccc(O)cc1", + "CCN(CC#CCC(O)(c1ccccc1)C1CCCC1)CCO", + "COc1ccc(C2CCCCN(C(=O)CSC3CCCC3)C2)cc1", + "CCC(C)(C#CCN1CCOCC1)OCCOCc1ccccc1", + "CCC(C)(C)C1CCc2c(sc(NC(=O)C3CCCO3)c2C(=O)OC)C1", + "CCc1ccc(S(=O)(=O)C2CS(=O)(=O)CC2NCCC2=CCCCC2)cc1", + "C[C@@H](C(=O)OCc1ccccc1)[C@@H](O)[C@@H]1CCCN1C(=O)OC(C)(C)C", + "C[C@H](C(=O)OCc1ccccc1)[C@@H](O)[C@@H]1CCCN1C(=O)OC(C)(C)C", + "COC(=O)C1CCN(S(=O)(=O)CCCOc2cccc3c2OC(C)(C)C3)CC1", + "CN(C)CCSSCCNC(=O)C1CCN(C(=O)CSc2ccc(Cl)cc2)CC1", + "CCOc1c(F)cccc1C(=O)N1CCC(CN2CCN(C)CC2)CC1", + "CCc1ncnc(N2CCC(OCC#CCN3CCN(C)CC3)CC2)c1F", + "CCCC(CCC)C(=O)Nc1c2c(nc3c1CCC3)CCCC2", + "CCC1CCC(C(=O)N2CCN(Cc3ccccc3)CC2)CC1", + "CN1CCN(CCCC(=O)c2ccc(C3CCCC3)cc2)CC1", + "O=C(CCc1ccccc1)NCC1CCN(C2CCCC2)CC1", + "CCOc1ccc2ccccc2c1CNCCCN(CC)CC", + "CCN(CC)CC1CCN(C(=O)[C@H]2C[C@@H]2c2cccc(O)c2)CC1", + "CC(C)(C)CC(=O)NCC(=O)N1CCCC1CCc1ccccc1", + "O=C(C1CC2CCC1C2)N1CCN(C(=O)C2CC3CCC2C3)CC1", + "CC(C)NC(=O)C1(c2ccc(NC(=O)C(C)C)cc2)CCCCC1", + "COC1CCN(C2CCN(C(=O)Cc3cccc(C)c3)CC2)CC1", + "CCCC1CCC(C(=O)Nc2ccccc2N2CCOCC2)CC1", + "Cc1cccc(OCC(=O)NCC2CCN(C3CCCC3)CC2)c1", + "O=C(NCC1(N2CCSCC2)CCOCC1)C1(c2cccs2)CCCC1", + "O=C(N[C@H]1COC[C@H]1NC(=O)C1CCC=CCC1)C1CCC=CCC1", + "COCc1cccc(CNC(=O)CC2(N3CCOCC3)CCCC2)c1", + "CCN1CCN(C(=O)COc2cccc(C(C)C)c2)CC12CCOC2", + "CC1CN(C(=O)NCC2(c3ccccc3)CCOCC2)CC(C)(C)O1", + "COc1ccc(CCC(=O)N2CCC(N3CCC(OC)C3)CC2)cc1", + "COc1cc(OC)cc(C(=O)NCC2CCN(C3CCCC3)CC2)c1", + "CC(C)c1ccc(OCC(=O)N2CCCN(C3CCOC3)CC2)cc1", + "COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NCCC(C)(C)C", + "CCCc1ccc(C(=O)NCC2CCN(C3CCSC3)CC2)cc1", + "CC(=O)N1CCCN(C(=O)NCC(c2ccccc2)N2CCCC2)CC1", + "CC(NC(=O)CC1CCCCC1)C(=O)NC1CCN(c2ccccn2)C1", + "CN(C(=O)C1CC2(CCC2)C1)C1CCCN(C(=O)Cc2ccn[nH]2)CC1", + "CC(=O)NC1CCCN(C(=O)CN2CCCN(c3ccccc3)CC2)C1", + "CNC(=O)CN1CCC(NC(=O)N2CCC(c3ccccc3)CC2)CC1", + "Cc1ccc(-c2noc(CN3CCN(CC(O)C(C)(C)C)CC3)n2)cc1", + "CCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1CCN(CC)CC", + "CCCCCOC1CCC(NC(=O)c2cnn3c(C)cc(C)nc23)CC1", + "Cc1ccc(N2CC(NC(=O)N(C)C3CCN(C)CC3)CC2=O)cc1C", + "Cc1cc(=O)n(CC(=O)NCCC2=CCCCC2)c(N2CCCCC2)n1", + "O=C(NCC1CCCN(CC(=O)N2CCc3sccc3C2)C1)C1CCCN1", + "Cc1sc2nc(CSC(C)C(=O)NCCN3CCCC(C)C3)[nH]c(=O)c2c1C", + "CNC(=O)C1CCCN1C(=O)NCC(c1cccc(OC)c1)N1CCCC1", + "O=C(Cn1nc2c(c1NC(=O)CC1CCCCC1)CSC2)NCC1CCCO1", + "CCC(C)(C)C1CCc2sc3ncnc(N4CCN(C)CC4)c3c2C1", + "CN(C)C(CNC(=O)NCc1ccc(-n2ccnc2)nc1)C1CCCCC1", + "Cc1cc(N2CCN(C(=O)c3cn[nH]c3C(C)(C)C)CC2)nc(C(C)C)n1", + "Cc1nn(-c2nccnc2N2CCC(NC(=O)OC(C)(C)C)CC2)c(C)c1C", + "CC(C)[C@@H]1CN(c2nc(Nc3cc(C(C)(C)C)[nH]n3)c3cc[nH]c3n2)CCN1", + "CC1=CC(=O)CC2C1(C)CCC(C)C2(C)CC/C(C)=C/C(=O)O", + "C[C@]12CCC[C@@]3(COC1=O)[C@@H]1CC[C@@H]4C[C@@]1(CC[C@@H]32)C[C@@]4(C)O", + "CC1C2=CC(=O)OC2(O)CC2C1CCC1C(C)(C)CCC(O)C21C", + "CC(C)c1ccc(OCC(=O)NC2CC(C)(C)NC(C)(C)C2)c(Br)c1", + "CC(C)(CC1CCCN(C(=O)[C@H]2C3CCC(CC3)[C@@H]2C(F)(F)F)C1)C(N)=O", + "COc1ccc(CC(=O)NCC2(N3CCCCC3)CCCCC2)nc1", + "CC1(O)CCCN(C(=O)NC2CCN(CCc3ccccc3)CC2)C1", + "CN(C(=O)NCC1CCN(CCc2ccccc2)C1)C1CCOCC1", + "CC1(C)CC(NC(=O)NC2CCCOc3ccccc32)CC(C)(C)N1", + "CC(C)(C)c1ccc(NC(=O)NCC2(N3CCOCC3)CCC2)cc1", + "CCCN(CCC)C(=O)c1ccc(NC(=O)NC2CCCCC2)cc1", + "CC(C)CN1CCN(C(=O)C2CCc3sc(C(=O)N(C)C)cc3C2)CC1", + "CCCCCCCCCCCCc1ccc(S(=O)(=O)Nc2nncs2)cc1", + "COc1ccccc1N1CCC(NC(=O)N2CCCC2CC(C)O)CC1", + "COc1cccc2c1CCN(CC(=O)NCC(C)(C)N1CCOCC1)C2", + "COc1ccc(C)cc1C(C)NC(=O)N1CCN(C2CCOCC2)CC1", + "COc1ccc(C(CNC(=O)N2CCOC(C)(C)C2)N2CCCC2)cc1", + "COc1cccc(CCCNC(=O)N2CCN(C(=O)C(C)(C)C)CC2)c1", + "COCc1ccc(CNC(=O)N2CCC(CN3CCOCC3)CC2)cc1", + "COc1ccc(CC2CCN(C(=O)NCCNC(=O)C(C)C)CC2)cc1", + "COc1ccc(CNC(=O)NCC2(N3CCOCC3)CCSCC2)cc1OC", + "CC1CCC(NC(=O)C2CCN(S(=O)(=O)c3cc(C(=O)N(C)C)cs3)CC2)CC1", + "CCCCNC(=O)C1CCN(c2nc(NC(C)=O)c(C(=O)N3CCCC3)s2)CC1", + "OC(CCN1CCCCC1)(c1ccccc1)C1CCCCC1", + "CCN(CC)CCOC(=O)C(c1ccccc1)C1CCCCC1", + "CCCCCCOc1ccc(C(=O)N2CC(C)CC(C)C2)cc1", + "Cc1cccc(C)c1OCC(O)CNC1CCCC12CCOCC2", + "CCN(CC)CCOCCOC(=O)C1(c2ccccc2)CCCC1", + "C=C(C)C1CCC(C)C12CC(O)C1(C)OC1C2OC(=O)C(N)CCC(=O)O", + "CC(C)(C)NC(=O)COc1ccc(CNC2CCCCCC2)cc1", + "CCCCOc1ccc(C(=O)NCC2CCN(C(C)C)CC2)cc1", + "Cc1cc(N)c(OC(C)C)cc1C1CCN(C(=O)OC(C)(C)C)CC1", + "CCCCN(CCCC)SN(C)C(=O)Oc1cccc2c1OC(C)(C)C2", + "OC(COc1ccc(OCC(O)CN2CCOCC2)cc1)CN1CCOCC1", + "CC(C(=O)N(C)C1CCCCC1)n1cnc2c1CCNC21CCOCC1", + "COCc1cccc(NC(=O)NC2CCN(C3CCN(C)CC3)CC2)c1", + "Cc1noc(C)c1CN1CCC(OCC#CCN2CCN(C)CC2)CC1", + "CC(C)n1cnc(S(=O)(=O)N2CCC(C(=O)NCCC3=CCCCC3)CC2)c1", + "CC(C)(C)C(=O)OCOP(=O)(COCCn1cnc2c(N)ncnc21)OCOC(=O)C(C)(C)C", + "N[C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)O", + "CC1=C(CCC(C)CC(=O)O)[C@@]2(C)CCCC(C)(C)C2CC1=O", + "CC1=CC(=O)CC2C1(C)CCC(C)C2(C)CCC(C)CC(=O)O", + "CC1=CC(=O)CC2[C@@]1(C)CC[C@@H](C)[C@]2(C)CCC(C)CC(=O)O", + "CC1=CCC2C(C)(C)CCC[C@]2(C)[C@@]12CC[C@](C)(CC(=O)O)O2", + "CC1CCN(C(CNC(=O)N2CCC(O)C(C)(C)C2)c2cccs2)CC1", + "CC(C)(C)c1ccc(=O)n(CC2CCN(CC3(O)CCOCC3)CC2)n1", + "CCCN1C[C@@H](NS(=O)(=O)N(CC)CC)C[C@@H]2Cc3c(O)cccc3C[C@H]21", + "CCCCc1ccc(NC(=S)NC2CC(C)(C)NC(C)(C)C2)cc1", + "CCC(CC)NC(=O)CCC1CCN(c2cc(NC3CC3)ncn2)CC1", + "CCC1(C)CN(C(=O)NC[C@@H]2CC(=O)N(CCOC)[C@H]2c2cnn(C)c2C)C1", + "O=C(NC1CCCCC1NC(=O)C1CCCCC1)C1CCCCC1", + "CCOc1cc(S(=O)(=O)NC2CC(C)(C)NC(C)(C)C2)c(OCC)cc1C", + "CC1=CC(=O)C2C(C)(C)CCC[C@@]2(C)C1CC[C@@](C)(O)[C@H](O)CO", + "CC(O)CC1CCC(C(C)C(=O)OC(C)CC2CCC(C(C)C(=O)O)O2)O1", + "OCC1=C[C@H](N[C@H]2C[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O", + "C=C1CC[C@H]2[C@H](CN)[C@@H]([C@@]3(C)CC[C@H](O)C[C@@H]3CO)CC[C@]12C", + "CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1", + "CCOC(=O)N1CCN(CC(O)COC2CC3CCC2(C)C3(C)C)CC1", + "CC[C@@H](C)[C@H](NC(=O)N1CCN(C(=O)N[C@@H](C(=O)OC)[C@@H](C)CC)CC1)C(=O)OC", + "CN[C@H]1C[C@@H](N)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H]3OC4(O[C@H]23)O[C@H]([C@@H](N)CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H]1O", + "CCCC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O", + "CCOCC1(COCC)CCC(c2[nH]ncc2CN(C)CCNC)CC1", + "CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)CCCN=C(N)N", + "CC(C)CCC(O)CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O", + "CCCCCCCC/C=C\\CCCCCCCC(=O)NCCO", + "CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(C)=O", + "O=C1OC2(c3ccccc31)c1cc(I)c(O)c(I)c1Oc1c2cc(I)c(O)c1I", + "Nc1ccc(C#Cc2cnn3c(C(F)(F)F)cc(-c4ccc(C(F)(F)F)cc4)nc23)cn1", + "Fc1ccc(-c2c3cccc(C(F)(F)F)c3nn2Cc2ccc(F)cc2Cl)cc1", + "O=c1c2ccccc2oc2nc(-c3ccco3)n(-c3ccccc3)c(=O)c12", + "O=C(O)c1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21", + "O=C(O)c1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21", + "O=c1c2cnn(-c3ccccc3)c2nc(-c2ccco2)n1-c1ccc(Br)cc1", + "O=C(Cn1cccc(-c2nc(-c3ccccc3Cl)no2)c1=O)c1ccc(F)cc1", + "O=C1OC(OC(=O)c2cccnc2Nc2cccc(C(F)(F)F)c2)c2ccccc21", + "Cn1ncc2c3[nH]n(-c4ccc(F)cc4)c(=O)c3c(-c3cccc(C(F)(F)F)c3)nc21", + "O=C1Nc2ccccc2-c2nc3ccccc3c(=O)n2-c2c(O)cccc21", + "Cc1ccccc1-c1c2nccc(-c3ccc(F)cc3F)c2cc[n+]1[O-]", + "COc1ccc(-c2noc(-c3ccc(NC(=O)c4cc(F)cc(F)c4)cc3O)n2)cn1", + "CC(OC(=O)c1ccc(Cc2c(O)c3ccccc3oc2=O)cc1)(C(F)(F)F)C(F)(F)F", + "Cc1c(C#N)c2c3ccccc3ccn2c1C(=O)c1ccccc1", + "c1ccc2c(c1)C(=NNc1nncc3ccccc13)c1ccccc1-2", + "c1ccc(-c2nc3nccc(-c4cccc5ccccc45)n3n2)cc1", + "O=C(c1cnc(C(=O)c2c[nH]c3cc(O)ccc23)[nH]1)c1c[nH]c2ccccc12", + "O=c1c(N=Nc2nccs2)c(-c2ccccc2)[nH]n1-c1nc(-c2ccccc2)cs1", + "O=C(NN1C(=O)c2cc(Br)ccc2NC1c1ccc2c(c1)OCO2)c1ccncc1", + "O=C(O)Cc1ccc(Cc2cc(-c3cccc(Cl)c3)nc(C(F)(F)F)c2)cc1", + "CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)cc[n+]1[O-]", + "O=C(Nc1ccc(NC(=S)NC(=O)c2ccccc2F)cc1)c1cccc(Cl)c1", + "Nc1c(S(=O)(=O)c2cccc(Cl)c2)c2nc3ccccc3nc2n1Cc1ccco1", + "Cc1nc(-c2ccc(-c3noc(CN4C(=O)COc5ccc(Cl)cc54)n3)cc2)cs1", + "Cc1c(C(=O)Nc2ccc(-n3cncn3)c(Cl)c2)nnn1-c1cccc2ncccc12", + "O=C(NCc1ccc(S(=O)(=O)c2cc(F)cc(F)c2)cc1)c1ccc2nccn2c1", + "O=S(=O)(NCc1ccc(F)cc1)c1ccccc1-c1nc(-c2ccc(F)cc2)no1", + "Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4cnc(C5CC5)nc4)cc23)c1F", + "Cc1c(F)cccc1NC(=O)c1nnn(-c2ccccc2F)c1-c1ccncc1", + "O=C(c1nnn(-c2ccc(C(F)(F)F)cc2)n1)N(Cc1ccccc1)c1ccccn1", + "CNC(=O)c1ccc(N2C(=S)N(c3cnc(C#N)c(C(F)(F)F)c3)C(=O)C23CCC3)cc1F", + "Cc1ccccc1NC(=O)c1cc(C#N)c2c3ccccc3ccn12", + "COc1ccc2ccccc2c1-c1nnc2ccc3ccccc3n12", + "N#Cc1ccc(C=Nc2ccccc2C(=O)Nc2ccccc2)cc1", + "Cc1ccc2c(c1)N(Cc1ccc(C#N)cc1)C(=O)c1cccnc1O2", + "N#Cc1ccccc1CN1N=C(c2ccccc2)c2ccccc2S1(=O)=O", + "O=C(C1=NN(c2ccccc2)C2(SCC(=O)N2c2ccccc2)S1)c1cccs1", + "O=C(O)c1ccc(-n2nc(-c3ccccc3O)nc2-c2ccccc2O)cc1", + "O=C(Nc1cccc(NC(=O)c2ccc3c(c2)OCO3)n1)c1ccc2c(c1)OCO2", + "c1ccc(-c2nn(-c3ccccc3)cc2-n2nnc3ccccc32)cc1", + "c1ccc(-c2ccc(-n3nnnc3-c3c[nH]c4ccccc34)cc2)cc1", + "N#Cc1c(N)nc2c(C(N)=O)c(Nc3ccccc3)sc2c1-c1ccccc1", + "Cc1ccc2nc(-c3ccc(-c4ccccc4)cc3)oc(=O)c2c1", + "Cc1ccc(NC(=O)c2cccc3c2-c2ccccc2C3=O)cc1", + "Cc1cccc(NC(=O)c2cccc3c2C(=O)c2ccccc2-3)c1", + "O=C(Nc1ccc2c3c(cccc13)CC2)c1cc2ccccc2o1", + "COc1cccc2cc(C(=O)CC3(O)C(=O)N(C)c4ccc(Br)cc43)c(=O)oc12", + "CSc1cccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)c1", + "FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cc1", + "CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1", + "O=C(NCc1ccco1)c1ccc2c(c1)N(Cc1c(F)cccc1Cl)C(=O)CS2", + "O=C(Nc1ccc2c(c1)OCCO2)c1cccn(Cc2c(F)cccc2Cl)c1=O", + "COC(=O)c1cccc(-n2ccn3c(=O)n(Cc4c(F)cccc4Cl)nc3c2=O)c1C", + "CCOC(=O)c1c(Nc2ccccc2Cl)oc(/C=C2\\C=Nc3ncccc32)c1O", + "COc1cccc(OC)c1-c1cc(C(=O)O)nn1-c1ccnc2cc(Cl)ccc12", + "COCCn1c(NC(=O)c2ccccc2Cl)c(C#N)c2nc3ccccc3nc21", + "CNC(=O)c1cc(C(=O)c2ccc3nc(Nc4ccc(Cl)cc4)[nH]c3c2)ccn1", + "O=C(Nc1ccc(Cl)c(C(=O)O)c1)c1ccc(OCc2ccccc2)cc1", + "O=C1CC(c2ccccc2)CC2=C1C(c1cc(F)cc(F)c1)n1ncnc1N2", + "O=C(Nc1ccc(N2CCN(c3ccccc3)C2=O)nc1)c1cc(F)cc(F)c1", + "Cc1c(C(=O)Nc2cccc3ccccc23)nnn1-c1ccc(OC(F)F)cc1", + "O=C1c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2OCCN1Cc1ncccn1", + "COc1ccncc1C(=O)NC(=O)Nc1ccc(-c2ccccc2)c(C(F)(F)F)c1", + "COc1cccc(-c2cc3c(=O)n(Cc4ccccc4OC(F)(F)F)ccn3n2)c1", + "O=C1CC(c2nc(-c3ccc(C(F)(F)F)cc3)no2)CN1c1ccc2c(c1)OCCO2", + "CCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)cc1OCc1cccc(C(F)(F)F)c1", + "CC1=C(C(=O)Nc2cc3cn[nH]c3cc2F)C(c2ccc(C(F)(F)F)cc2)CC(=O)N1", + "NC(=O)[C@](O)(CNc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F)C(F)(F)F", + "Fc1ccc(COc2cccc(-c3[nH]ncc3-c3ccncc3)c2)cc1", + "Cc1cc(-c2nc3ccccc3[nH]2)ccc1NC(=O)c1ccccc1F", + "NC(=O)c1cc(-c2ccc(F)cc2)c2ccc(CN3C(=O)CCC3=O)cc2n1", + "O=C(CSc1ccc(F)cc1)Nc1ccccc1Cc1nc(-c2ccco2)no1", + "Cn1cc(OCc2ccc(F)cc2)c(=O)cc1C(=O)Nc1nc2ccccc2s1", + "Cc1cc(-c2ccccc2)nc2c(C(=O)N/N=C/c3cccc(F)c3)cnn12", + "O=C(Cn1ncn2nc(-c3ccc(F)cc3)cc2c1=O)Nc1ccc2c(c1)OCCO2", + "C[C@H](Nc1ncnc2nc[nH]c12)c1cc2ccc(F)cc2nc1-c1ccccn1", + "C[C@H](Nc1ncnc2nc[nH]c12)c1nc2ccc(F)cc2c(=O)n1-c1ccccc1", + "CCOc1nc2c(c(-c3ccccc3)c1C#N)Cc1ccccc1-2", + "O=c1n(-c2ccccc2)cc(-c2ccccc2)n1-c1ccccc1", + "O=C(NCc1cncc(-c2ccco2)c1)c1cccc2ccccc12", + "COc1cc2ccccc2cc1C(=O)Nc1cccc2ncccc12", + "O=C(COc1cccc2ccccc12)Nc1cccc2cccnc12", + "Cc1c(C(=O)Oc2cccc3ccccc23)cnn1-c1ccccc1", + "CC1SC2(C(=O)Nc3ccccc32)N(c2ccc3ccccc3c2)C1=O", + "O=S(=O)(Nc1ccc(-c2ccccc2)cc1)c1cccc2cccnc12", + "COC(=O)c1ccccc1-c1c2ccc(=N)cc-2oc2cc(N)ccc12", + "O=C(O)c1cccc(-c2ccc(-c3nc4sc5c(c4c(=O)[nH]3)CCCC5)o2)c1", + "COC(=O)c1ccc(C(=O)N(Cc2ccco2)c2nc3ccccc3s2)cc1", + "O=S(=O)(c1ccccc1)c1nc(-c2cccs2)oc1NCc1ccc2c(c1)OCO2", + "O=C(Nc1ccc2c(O)cc(S(=O)(=O)O)cc2c1)Nc1ccc2c(O)cc(S(=O)(=O)O)cc2c1", + "O=C1NCCc2[nH]c(-c3ccnc(-c4cnc5ccccc5c4)c3)cc21", + "c1ccc(CCn2c(-c3ccco3)nc3nc4ccccc4nc32)cc1", + "O=C(c1ccc2[nH]c(=O)[nH]c2n1)N1Cc2ccccc2-c2ccccc2C1", + "COc1ccc2cc(C#N)c(SCC(=O)Nc3nc4cc(C)ccc4s3)nc2c1", + "N#Cc1cc2c(nc1SCC(=O)Nc1nc(-c3ccccc3)cs1)CCCC2=O", + "CC(=O)c1oc2nc3c(c(C)nn3-c3ccccc3)c(-c3ccco3)c2c1N", + "CN1C(=O)c2cccc3c(S(=O)(=O)Nc4cc(-c5ccccc5)[nH]n4)ccc1c23", + "O=C(Nc1cccc(Cn2nc3ccccn3c2=O)c1)c1ccc2cncn2c1", + "CC(=O)Oc1ccc(-c2oc3cc(OC(C)=O)cc(O)c3c(=O)c2OC(C)=O)cc1", + "O=C(NCC(c1ccccc1)c1c[nH]c2ccccc12)c1ccc(Br)o1", + "O=C(NCC(c1ccc(Br)cc1)c1c[nH]c2ccccc12)c1ccco1", + "CCn1c(C(=O)N(C)c2ccc(Br)cc2)cc2c(=O)oc3ccccc3c21", + "O=C(Nc1ccc2c(c1)N(C(=O)c1ccco1)CCC2)c1ccccc1Br", + "NC(=O)c1ccc(NC(=O)COc2ccc(-c3ccccc3)cc2Br)cc1", + "CCOc1cc(/C=N/NC(=O)c2ccc(Br)cc2)ccc1OC(=O)c1cccs1", + "O=S(=O)(c1ccc(-c2ccc(Cl)c(Cl)c2)cc1)N1C2CCC1c1cncnc1C2", + "Cc1nnc(SCC(=O)N/N=C/c2cn[nH]c2-c2ccc(Cl)c(Cl)c2)n1-c1ccccc1", + "C=CC(=O)N1CCN(c2ncnc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1", + "O=C(CSc1nc2c(c(=O)n1Cc1ccccc1)SCC2)c1ccc(Cl)cc1", + "O=C(NCc1cc2ccccc2[nH]1)c1ccc(COc2ccccc2Cl)o1", + "O=C(COCC(=O)Nc1ccc(Cl)cc1C(=O)O)Nc1cccc(-c2ccoc2)c1", + "O=C(c1cccc2[nH]ccc12)N1CCCC1c1nc(-c2cccc(Cl)c2)no1", + "O=C(NCc1cccc(Cl)c1)c1cccn1Cc1nc(-c2ccccc2)no1", + "COc1cc(C(C)=O)ccc1Oc1ncnc2c1cnn2-c1cc(Cl)ccc1C", + "COc1ccc(Cl)cc1NC(=O)Cn1nc(-c2ccccc2)c2sc(C)nc2c1=O", + "Cc1nn(-c2ccccc2)cc1C1C=C(c2ccc(Cl)cc2)N=C2N=CNN21", + "CC(NC(=O)c1nnn(-c2ccccc2Cl)c1-c1ccccn1)c1cccnc1", + "O=C(CC1Nc2cccc3cccc(c23)NC1=O)Nc1ccc(OC(F)F)cc1", + "Cc1nn(-c2nc3ccccc3n2C)c2c1C(c1cccc(F)c1F)CC(=O)N2", + "CC(C)c1cc(=O)nc(-n2nc(-c3ccco3)cc2NC(=O)c2ccc(F)cc2F)[nH]1", + "Cc1ccc(-n2ncc3c(=O)n(Cc4cccc(C(F)(F)F)c4)cnc32)c(C)c1", + "O=c1c2nc(N3CCCC3)sc2c(-c2ccco2)nn1Cc1ccc(C(F)(F)F)cc1", + "CCc1nn2c(CNC(=O)c3ccc(C(F)(F)F)cc3)c(-c3ccccc3)nc2s1", + "CCn1cc2nc(SCc3cc(F)cc(F)c3)n(Cc3ccccc3F)c(=O)c2n1", + "Cc1cc(SCc2sc(-c3ccc(C(F)(F)F)c(F)c3)nc2C)ccc1OCC(=O)O", + "CN1CCCn2c1cc(OCc1cc(F)c(Oc3ccc(C(F)(F)F)nc3)c(F)c1)nc2=O", + "Cc1c(Cc2ccc3ccccc3n2)c2cc(F)ccc2n1CC(=O)O", + "Cc1ccc(C2CC(c3ccccc3)=NN2C(=O)c2ccc(F)cc2)o1", + "O=C(NCC1CN(c2ccc(F)cc2)C(=O)O1)c1cccc2ccccc12", + "O=C(COc1ccccc1F)Nc1c2c(nn1-c1nc3ccccc3s1)CCC2", + "COC(=O)c1ccc(Cn2nc(C3CC3)c3cnn(-c4ccc(F)cc4)c3c2=O)o1", + "O=C(Cn1cc(-c2ccc(F)cc2)cn1)NCc1cncc(-c2ccsc2)c1", + "O=C(c1ccco1)N1CCN(c2ncncc2-c2nc(-c3ccccc3F)no2)CC1", + "Cc1ccc2nc(-c3ccccc3)nc(-c3ccc(N)cc3)c2c1", + "Cc1cccc(-c2nnc(-c3ccccc3)n2-c2ccccc2)c1", + "c1ccc(C2=NN3C(C2)c2ccccc2OC3c2cccnc2)cc1", + "O=C(NCc1cnn2ccccc12)c1ccc(-c2ccccc2)cc1", + "O=C(NCc1ncccn1)c1ccc2c(c1)CC(c1ccccc1)OC2=O", + "O=C(c1c[nH]c(=O)c2ccccc12)N1CCC2(C1)C(=O)Nc1ccccc12", + "C[C@H](Nc1cc2c(-c3ccc4c(c3)OCO4)noc2cn1)c1ccccc1", + "COC(=O)c1sc2ncnc(Nc3ccc(Oc4ccccc4)cc3)c2c1C", + "O=C(NC(Cc1ccccc1)C(=O)O)c1ccc2nc(-n3cccc3)sc2c1", + "COc1ccc(-n2c(C)nc3ccc(NC(=O)c4cccs4)cc3c2=O)cc1", + "Cc1ccc(C)c(-c2csc(Cc3nc(-c4ccc5c(c4)OCO5)no3)n2)c1", + "O=C1NCC(=O)N2[C@H](c3ccc4c(c3)OCO4)c3[nH]c4ccccc4c3C[C@H]12", + "NS(=O)(=O)c1ccc(CNC(=O)c2ccccc2-c2ncc(-c3ccccc3)o2)s1", + "O=C(CSc1nc2ccc(N3C(=O)c4ccccc4C3=O)cc2s1)N1CCOCC1", + "CN1C(=O)c2cc(S(=O)(=O)Nc3ccc4c(c3)OCCO4)ccc2Oc2cccnc21", + "c1ccc(N=c2scc(-c3ccccc3)n2Cc2cccnc2)cc1", + "c1ccc(Cn2c3ccccc3n3c(Nc4ccccc4)nnc23)cc1", + "O=C1Nc2cc3[nH]nc(-c4ccncc4)c3cc2CN1Cc1ccccc1", + "O=C(O)Cn1cnc2c(NC(=O)OC(c3ccccc3)c3ccccc3)ncnc21", + "Cc1c(C(=O)Nc2cccc(C(=O)Nc3ccncc3)c2)cnn1-c1ccc(=O)[nH]n1", + "Cn1cc(-c2cnc3cnn(S(=O)(=O)c4cnc5ccc(-c6cnn(C)c6)cn45)c3c2)cn1", + "CC(=O)c1ccc(C(=O)Nc2ccccc2-c2ccccc2)cc1", + "CN(C(=O)Cc1coc2ccc3ccccc3c12)c1ccccc1", + "Oc1ccccc1C1=N[C@@H](c2ccccc2)[C@@H](c2ccccc2)O1", + "N#Cc1c(OCc2ccccc2)cccc1OCc1ccccc1", + "O=C1C2C(C(=O)N1c1ccc3ccccc3c1)C1C=CC2C12CC2", + "Cc1cccc2c1NC(=O)C2(c1ccc(O)cc1)c1ccc(O)cc1", + "C/C(=C\\C(=O)Nc1ccccc1C(=O)O)c1ccc2ccccc2c1", + "Cc1ccc(O)c(C(=O)c2cnc3c(c2)COc2ccc(C)cc2-3)c1", + "O=C1CC(c2ccccc2)Cc2[nH]c(=O)c(-c3ccccc3)c(O)c21", + "CN(C(=O)Oc1ccc(C(=O)c2ccccc2)cc1)c1ccccc1", + "CN1C(=O)C(O)(CC(=O)c2cccc3ccccc23)c2ccccc21", + "Cc1ccc(C(=O)C(OC(=O)c2ccncc2)c2ccccc2)cc1", + "Cc1ccc(NC(=O)c2ccccc2)cc1OC(=O)c1ccccc1", + "Cc1cccc(OCC(=O)Nc2ccc3oc4ccccc4c3c2)c1", + "CN(C(=O)c1ccccc1-c1ccccc1C(=O)O)c1ccccc1", + "O=c1cc(-c2cccc3c2Sc2ccccc2S3)oc(N2CCOCC2)c1", + "Cc1ccc(Oc2ccc(NC(=O)c3ccccc3C(=O)O)cc2)cc1", + "c1cc2c(cc1Cc1cncc(Cc3ccc4c(c3)OCO4)c1)OCO2", + "COc1cc(OC)cc(C(=O)Nc2ccc3c(c2)oc2ccccc23)c1", + "COc1ccccc1C(=O)Nc1ccc2c(c1)COc1ccccc1O2", + "Cc1ccc(C(=O)Nc2cccc(C(=O)OCC(=O)c3cccs3)c2)cc1", + "Cc1ccc(C(O)=C2C(=O)C(=O)N(Cc3ccco3)C2c2cccs2)cc1", + "CCCCn1c(=O)nc2n(-c3cccc(Br)c3)c3ccccc3cc-2c1=O", + "CC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1cc3c(cc1Br)OCO3)N2", + "Cn1c(=O)c(-c2nc3ccc(N4CCOCC4)cc3[nH]2)c(Cl)c2cc(Cl)ccc21", + "CSc1ncc(Cl)c(C(=O)NC(Cc2ccccc2)C(=O)Nc2ccc(Cl)cc2)n1", + "COCC(C)OC(=O)c1c(N)n(-c2cc(Cl)cc(Cl)c2)c2nc3ccccc3nc12", + "O=C(Cn1nc(N2CCOCC2)c2ccccc2c1=O)Nc1ccc(Cl)cc1C(F)(F)F", + "CCn1c(CO)nn(-c2cc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc3c(F)cccc3Cl)cc2F)c1=O", + "CSc1ncc(Cl)c(C(=O)NC(Cc2ccccc2)C(=O)Nc2ccc(F)cc2)n1", + "NC(=O)c1nc(-c2c(F)cccc2Cl)oc1Nc1ccc(C(=O)N2CCOCC2)cc1", + "Cn1nccc1Nc1nccc(-c2ccn([C@H](CO)c3ccc(Cl)c(F)c3)c(=O)c2)n1", + "COc1ccc(-c2nn(Cc3cccc(Cl)c3)c(=O)c3nc(C)sc23)cc1OC", + "COc1ccc(-c2cn3c(CC(=O)Nc4ccc(OC)c(Cl)c4)csc3n2)cc1", + "Cc1sc(NC(=O)COc2ccc(Cl)cc2)nc1-c1ccc2c(c1)NC(=O)C(C)O2", + "COCCn1c(SCC(=O)Nc2ccccc2Cl)nc2c(oc3ccccc32)c1=O", + "CC(C)n1c(=O)[nH]c2cc(-c3noc(CN4C(=O)COc5ccc(Cl)cc54)n3)ccc21", + "O=C(NCCc1cccc(Cl)c1)c1ccc(-c2ccccc2)cc1", + "O=C(NCc1ccccc1Cl)C(c1ccccc1)c1ccccc1", + "O=C(Cc1ccc(Cl)cc1)NC(c1ccccc1)c1ccccc1", + "O=C(O)C(Cc1ccccc1)NS(=O)(=O)c1ccc(Oc2ccccc2Cl)cc1", + "COc1ccc2c(c1)c(CC(=O)OCC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1", + "O=C(Nc1ccc(-c2ccc(N3CCCC3)nn2)cc1)c1ccc(F)cc1F", + "COc1ccc(CN(c2cccc(F)n2)S(=O)(=O)c2cc3cn[nH]c3cc2F)c(OC)c1", + "O=C(c1cc(=O)c2ccccc2[nH]1)N1CCN(c2cccc(C(F)(F)F)c2)CC1", + "Cc1ccc2ncccc2c1S(=O)(=O)N1CCNC(=O)C1c1ccc(C(F)(F)F)cc1", + "O=C(Nc1cccc(C(F)(F)F)c1)Nc1cc(S(=O)(=O)NC2CC2)ccc1-c1ccsc1", + "O=C(NCc1c(F)cc(F)cc1F)c1cn2c(c(O)c1=O)C(=O)N1[C@H]3CC[C@H](C3)O[C@@H]1C2", + "O=C(Nc1cccc(Nc2cc(Nc3cccc(C(F)(F)F)c3)ncn2)c1)C1CC1", + "O=C(Nc1cccc(Nc2nccc(Nc3cccc(C(F)(F)F)c3)n2)c1)C1CC1", + "Cc1ccc2nc(C3CCCN3C(=O)c3cn(-c4ccc(C(F)(F)F)cn4)nn3)[nH]c2c1", + "Cc1cc(SCc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O", + "O=C1NCC2(CCN(C(=O)C(F)(F)c3cc(F)cc(F)c3)CC2)Oc2ccccc21", + "CC(=O)N1Cc2cc(S(C)(=O)=O)ccc2[C@@H]1C(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1", + "Cc1ccnc(Oc2ccc(NC(=O)C3CC3c3ccc(F)cc3)cc2)n1", + "Cn1nc(-c2ccc(F)cc2)cc1C(=O)NCC(O)c1ccc(-c2cccs2)s1", + "O=C(c1cnc(OCc2ccccc2)cn1)N1CCOc2cccc(F)c2C1", + "O=C(Cn1ccc2ccc(F)cc21)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O", + "COC(=O)N1CCc2ccc(F)cc2C1C(=O)Nc1cccc2cccnc12", + "O=C(Cn1nc(-c2ccccc2F)ccc1=O)N[C@@H](Cc1ccccc1)C(=O)O", + "Cc1c(C(=O)NC(CO)c2ccc(F)cc2)nnn1-c1cccc2cnccc12", + "Cc1cccc(OCc2ccc(C(=O)Nc3ccc(F)cc3)cc2)c1", + "CN(C)c1ccc(/C=C2/C(=O)Nc3ccccc32)c2ccccc12", + "OC(c1ccccc1)c1nc2ccccc2n1Cc1ccccc1", + "CC1=Nc2ccccc2C(O)(c2ccccc2)N1c1ccccc1", + "O=C(NCC(c1ccccc1)c1c[nH]c2ccccc12)c1ccco1", + "CN1C(=O)CCc2cc(NC(=O)c3cccc4ccccc34)ccc21", + "Cc1cc(C)nc(NC(=O)C2c3ccccc3Oc3ccccc32)c1", + "Cc1cccc(O)c1NC(=O)c1cncc(-c2ccc3c(c2)CCO3)c1", + "Cc1cc(N2C(=O)c3ccccc3C2=O)ccc1C(=O)N1CC=CCC1", + "CCOC(=O)CC1(C#N)c2ccccc2C=CN1C(=O)c1ccccc1", + "Cc1ccc(C(=O)C(OC(=O)c2cnccn2)c2ccccc2)cc1C", + "O=C(O)c1ccccc1N/N=C/c1ccccc1OCc1ccccc1", + "Cc1cccc(-c2ncccc2CNC(=O)c2ccc3c(c2)OCO3)c1", + "CCOc1ccc(NC(=O)c2oc3ccccc3c2C)c2cccnc12", + "CN(Cc1ccccc1)C(=O)c1cc2c(=O)oc3ccccc3c2n1C", + "CC(=O)Nc1cccc(OC(=O)N(c2ccccc2)c2ccccc2)c1", + "O=C(O)Cn1c(SCCOc2cccc3ccccc23)nc2ccccc21", + "O=S(=O)(c1ccccc1)c1nc(-c2ccco2)oc1NCCc1ccccc1", + "COc1ccc(CN(C2=NS(=O)(=O)c3ccccc32)c2ccc(O)cc2)cc1", + "CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C(=O)c3ccccc3)cc2)cc1", + "CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(OC)cccc3nc2-1", + "CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(OC)ccc3nc2-1", + "O=C(NCC(c1ccccc1)c1c[nH]c2ccccc12)c1cccs1", + "Cc1ccc2nc(NCc3cccnc3)nc(-c3ccccc3)c2c1", + "CCc1c(C(=O)Nc2cccc3ccccc23)cnn1-c1ccccn1", + "Cc1cc(C)n(C(=O)c2cnn(-c3ccccc3)c2-c2ccccc2)n1", + "O=C(NCc1ccccc1)Nc1c(-c2ccccc2)nc2ccccn12", + "Cc1cc2ncc3c(n2n1)CCN(C(=O)c1cccc2ccccc12)C3", + "Cc1ccn2cc(-c3cccc(NC(=O)Nc4ccccc4)c3)nc2c1", + "CCc1c(C(=O)Nc2ccc3ccccc3c2)nnn1-c1ccccc1", + "Cc1cc(C)n(-c2nc(-c3ccccc3)cc(-c3ccccc3O)n2)n1", + "Cc1ccc2nc(C)c(C(=O)N/N=C/c3c[nH]c4ccccc34)cc2c1", + "Nc1ncccc1-c1cc(Cc2ccc(COc3ccccn3)cc2)no1", + "COc1ccccc1NC(=O)c1ccc(Cn2nnc3ccccc32)cc1", + "O=C(Cc1nnc(-c2ccc3ncccc3c2)o1)NCCc1ccccc1", + "Cc1ccccc1Cn1ccc(NC(=O)c2cc(-c3ccccc3)on2)n1", + "Cc1ccccc1-n1nc2c(c1-n1cccc1)CN(C(=O)c1ccco1)C2", + "Cc1cccc(C(=O)Nc2ccc(C(=O)N/N=C/c3cccnc3)cc2)c1", + "COc1ccc2c(n1)c(CCNC(=O)c1ccco1)c1n2Cc2cccnc2-1", + "Cc1ccccc1-n1ncc2c(=O)n(CC(=O)OCc3ccccc3)cnc21", + "Cc1ccc(-c2ccc3nn(Cc4ccc5c(c4)OCO5)c(=O)n3n2)cc1C", + "Cc1c(NC(=O)c2cc(-c3ccccc3)on2)c(=O)n(-c2ccccc2)n1C", + "CS(=O)(=O)N1N=C(c2ccco2)CC1c1cn(-c2ccccc2)nc1-c1cccs1", + "O=C(Cn1cnc2ccccc2c1=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O", + "O=C(CCc1nc(-c2cccc3[nH]ccc23)no1)N[C@H](C(=O)O)c1ccccc1", + "O=C(CCc1nc(-c2ccc3cc[nH]c3c2)no1)N[C@H](C(=O)O)c1ccccc1", + "Nc1ccc(-c2nc(-c3ccc(N)cc3)nc(-c3ccc(N)cc3)n2)cc1", + "Cc1nccn1-c1ccc(C(=O)N(Cc2ccccc2)c2ccccn2)nn1", + "Cc1c(C(=O)N2CC(c3nc(-c4ccncc4)no3)C2)cnn1-c1ccccc1", + "COc1ccc(-c2nc3c4cnn(-c5ccccc5C)c4ncn3n2)cc1OC", + "O=C(CSc1nnc2ccc(-c3cccnc3)nn12)N1CCCc2ccccc21", + "O=C(O)[C@H]1O[C@@H](Oc2cc(O)c3c(=O)cc(-c4ccccc4)oc3c2)[C@H](O)[C@@H](O)[C@@H]1O", + "O=C(O)[C@H]1O[C@@H](Oc2cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@@H](O)[C@@H]1O", + "O=C(O)[C@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc(=O)c3c(O)c2O)[C@H](O)[C@@H](O)[C@@H]1O", + "O=C(O)[C@H]1O[C@@H](Oc2cc(-c3cc(=O)c4c(O)cc(O)cc4o3)ccc2O)[C@H](O)[C@@H](O)[C@@H]1O", + "O=C(O)[C@H]1O[C@@H](Oc2cc(O)c3c(=O)cc(-c4ccc(O)c(O)c4)oc3c2)[C@H](O)[C@@H](O)[C@@H]1O", + "O=C(O)[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@@H]1O", + "O=C(O)[C@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@@H]1O", + "O=C(O)[C@H]1O[C@@H](Oc2c(O)cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc23)[C@H](O)[C@@H](O)[C@@H]1O", + "O=C(c1ccccc1)C1C2C=CC(C2)C1C(=O)c1ccccc1", + "Cc1ccc(C(=O)COc2ccccc2-c2ccccc2)cc1", + "COc1ccccc1C(=O)Oc1ccc(-c2ccc(C)cc2)cc1", + "O=c1ccc2c(OCCCCOc3ccccc3)c3ccoc3cc2o1", + "O=C(OCC12OC1C=CC(OC(=O)c1ccccc1)C2O)c1ccccc1", + "COc1c(CC=C(C)C)c(O)cc2oc(=O)c3c4ccc(O)cc4oc3c12", + "CC1=CC(CC2(C)OC2COc2c3occc3cc3ccc(=O)oc23)OC1=O", + "COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O", + "O=C(c1c[nH]c2ccc(Br)cc12)C1CCCN1C(=O)OCc1ccccc1", + "O=C(c1c[nH]c2ccc(Br)cc12)[C@@H]1CCCN1C(=O)OCc1ccccc1", + "CC(NC(=O)CSc1nnc(-c2cc3cc(Br)ccc3o2)n1C)c1ccccc1", + "NC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccccc12", + "NC(=O)c1cccc2c(N[C@H](CN3CCC3)c3ccc(Cl)c(C(F)(F)F)c3)ncnc12", + "O=C(NCc1nn(C2CCCC2)c(=O)c2ccccc12)c1c(F)cccc1Cl", + "COc1ccc(Nc2c(C(=O)N3CCSCC3)cnc3ccc(F)cc23)cc1Cl", + "CS(=O)(=O)c1cc(F)cc2c3c(n(Cc4ccc(Cl)cc4)c12)[C@@H](CC(=O)O)CC3", + "CS(=O)(=O)c1cc(F)cc2c3c(n(Cc4ccc(Cl)cc4)c12)C(CC(=O)O)CC3", + "Cc1cc(S(=O)(=O)C(CNC(=O)Cc2ccc(Cl)cc2)c2ccco2)ccc1F", + "Cc1ccc(NC(=O)c2ccco2)cc1NC(=O)COc1ccc(Cl)cc1C", + "CCOC(=O)c1nn(-c2ccccc2Cl)c(=O)cc1OCc1ccc(C)cc1", + "COc1cccc(/C=N/NS(=O)(=O)c2ccccc2)c1OCc1cccc(Cl)c1", + "COc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3)c2)cc1", + "COc1cccc(C(=O)NCCc2csc3nc(-c4ccc(Cl)cc4)nn23)c1OC", + "COc1cccc(C(=O)N(CCn2cccn2)c2nc3c(Cl)cccc3s2)c1OC", + "Cc1onc(-c2ccccc2)c1C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1", + "COc1cc2nccc(Oc3ccc(NC(=O)NC4CC4)c(Cl)c3)c2cc1C(N)=O", + "O=C1COc2ccc(Cl)cc2N1Cc1nc(-c2ccc(N3CCOCC3)cc2)no1", + "Cn1ccnc1SCC(=O)N1N=C(c2ccccc2)CC1c1ccc(Cl)cc1", + "O=C(c1cc(-c2ccc(Cl)cc2)n[nH]1)N1CCCC(c2nnc3ccccn23)C1", + "CCn1cc(Cl)c(C(=O)N2CCc3c(nc4cc(-c5ccccc5)[nH]n4c3=O)C2)n1", + "O=C(COc1ccc(Cl)cc1)N1CCN(c2ccc3nnc(-c4ccco4)n3n2)CC1", + "O=C(OCC1=CC(Cl)C(O)C(OC(=O)c2ccccc2)C1O)c1ccccc1", + "O=C(c1cnc2ccc(F)cc2c1Nc1cccc(F)c1)N1CCCCC1", + "CN(Cc1cc2ccccc2[nH]1)C(=O)C1CC(=O)N(c2c(F)cccc2F)C1", + "O=C(NC1(c2ccc(F)cc2)CCOCC1)c1ccn(-c2ccccc2F)n1", + "O=C(c1ccc(F)cc1)N1CCCC(c2nnc(Cc3ccc(F)cc3)o2)C1", + "O=C(NCc1ccc(Oc2cccnc2)c(F)c1)NCC(O)c1ccc(F)cc1", + "CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2)CC1", + "COc1ncc(F)cc1CNc1ccc(Cc2c[nH]c3ncc(C)cc23)c(F)n1", + "CC1=C(c2cnc(NC(=O)c3c(F)cccc3F)cn2)CN(c2ncc(C)s2)CC1", + "Cc1nn(C)c2nc(-c3ccccc3)cc(C(=O)N3CCn4c(nnc4C(F)F)C3)c12", + "CCOc1ccc(Oc2ccc(OCc3cc(F)ccc3F)cc2)c(N)c1", + "O=C(Nc1ccc2c(c1)N(C(=O)C1CC1)CCC2)c1ccc(C(F)(F)F)cc1", + "COc1cc(C(=O)Nc2cc(OC(F)(F)F)ccc2-n2cncn2)ccc1OCC1CC1", + "O=C(c1ccc(N2C(=O)CCC2=O)cc1)N1CCC(Oc2nccc(C(F)(F)F)n2)CC1", + "Cc1cc(CSc2ccccc2C(=O)NCCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])on1", + "O=C(Cn1cnc2ncccc2c1=O)N1CC2CN(c3ccc(C(F)(F)F)cn3)CC2C1", + "COc1ccc(-n2c(SCc3ccccc3F)nc3c(c2=O)SCC3)cc1OC", + "O=C(Cc1ccc(F)cc1)Nc1ccc2c(c1)N(S(=O)(=O)c1cccs1)CCC2", + "Nc1cc(F)ccc1NC(=O)/C=C/c1cnn(C/C=C/c2ccccc2)c1", + "Cc1nn(Cc2ccc(F)cc2)c2sc(C(=O)NCCc3ccc(=O)[nH]c3)cc12", + "Cc1nc2c(NCc3cccc(S(C)(=O)=O)c3)nccn2c1-c1ccc(O)c(F)c1", + "O=C(CCNc1c(-c2ccc(F)cc2)nc2cnccn12)NCc1ccccn1", + "C[C@H]1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)CN(C)C(=O)c2ccc(F)cc21", + "OCCNc1nc(NCc2ccc3c(c2)OCO3)nc2c1cnn2-c1ccc(F)cc1", + "CNc1cc(Nc2cccn(-c3ccccn3)c2=O)nn2c(C(=O)N[C@@H]3C[C@@H]3F)cnc12", + "N#Cc1nc(C2CC2c2ccccc2)oc1NCCc1ccccc1", + "C/C(=N\\NC(=O)C(c1ccccc1)c1ccccc1)c1ccccn1", + "O=C(c1ccc2nccnc2c1)N1CC2(CC(c3ccccc3)C2)C1", + "c1ccc(Nc2nc3ccccc3n2CCOc2ccccc2)cc1", + "C/C(=N\\NC(=O)Nc1ccccc1)c1ccc(-c2ccccc2)cc1", + "Cc1ccnc2ccc(C(=O)N3Cc4ccccc4C[C@H]3C(N)=O)cc12", + "CC[C@H]1COC(c2ccccc2NC(=O)c2ccc3ccccc3n2)=N1", + "Cn1cc(CCNC(=O)c2cc(=O)[nH]c3ccccc23)c2ccccc21", + "CC(NC(=O)c1ccccc1NC(=O)c1cccnc1)c1ccccc1", + "CCOc1ccc(C(=O)N/N=C(\\c2ccccc2)c2ccccn2)cc1", + "CC(=O)N1CCc2cc(NC(=O)Nc3cccc4ccccc34)ccc21", + "CCc1c(-c2ccccc2)nc(N)c(C#N)c1-c1ccc(O)c(OC)c1", + "Cc1cc(NC(=O)Nc2ccccc2)ccc1NC(=O)c1ccccc1", + "CN(C(=O)c1cccc(NC(=O)Nc2ccccc2)c1)c1ccccc1", + "Cc1cc(C)c(-c2c(O)c3cnn(-c4ccccc4)c3[nH]c2=O)c(C)c1", + "COc1ccc(-c2nc(N(C)Cc3ccco3)c3ccccc3n2)cc1", + "Cn1nc(CNC(=O)Cc2cccc3ccccc23)cc1-c1ccco1", + "O=C(c1ccc(-c2ccccc2)cc1)N1CC(c2nc(C3CC3)no2)C1", + "COc1ccc(-c2csc3nc(CNc4ccccc4C)[nH]c(=O)c23)cc1", + "CC(C)NC(=O)Cn1cc(C(=O)c2cc3cccnc3s2)c2ccccc21", + "O=C(Nc1nc(CC(=O)N2CCCc3ccccc32)cs1)c1ccccc1", + "CCc1ccc(S(=O)(=O)Nc2cc(-c3cccs3)nn2-c2ccccc2)cc1", + "CC(C)N1C(=O)c2cccnc2Sc2cc(NC(=O)Cc3ccsc3)ccc21", + "COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccccc12", + "Cc1cc(C(=O)O)ccc1-c1ccc(/C=N/NC(=S)NCc2ccccc2)o1", + "CCOc1ccccc1S(=O)(=O)Nc1cccc(-c2nc3cccnc3s2)c1C", + "CN1C(=O)[C@@H](NC(=O)c2cc(Cc3ccccc3)on2)COc2ccccc21", + "O=C(CN1Cc2ccccc2C1=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O", + "O=C(Cn1nc(-c2ccccc2)ccc1=O)N[C@@H](Cc1ccccc1)C(=O)O", + "CC(Oc1ccc2c(c1)OCO2)C(=O)NCc1cccnc1-c1ccncc1", + "O=C(CCn1c(=O)sc2ccccc21)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O", + "O=C(N[C@H](Cc1ccccc1)C(=O)Nc1nccs1)C1COc2ccccc2O1", + "Cc1ccc(-c2noc(-c3cccc(S(=O)(=O)NCc4ccc(C)o4)c3)n2)cc1", + "COc1ccc(OC)c(NS(=O)(=O)c2ccc3c(c2)C(=O)N(C)c2ncccc2O3)c1", + "Cc1ccnc(SCC(=O)N2c3ccccc3CCc3ccccc32)n1", + "O=C(CSc1ccncc1)N1CCc2cc(-c3csc(C4CC4)n3)ccc21", + "C1=Cc2ccccc2C(N=C2SCCN2C2=NCCS2)c2ccccc21", + "CN1CCc2nc(SCc3ccccc3)c(C#N)c(-c3cccs3)c2C1", + "O=C(Nc1ccc(Cn2ccnc2)cc1)c1cccc(Cn2ccnc2)c1", + "Cc1ccc(N(C)C(=O)c2cc(C)n3nc(-c4ccccn4)cc3n2)cc1", + "O=C(NCCc1c[nH]c2ccccc12)c1cccc(Nc2ncccn2)c1", + "N#Cc1ccnc(N2CCC(n3nc(-c4ccccc4)ccc3=O)CC2)c1", + "Cc1ccc(NC(=O)Nc2c(-c3ccncc3)nc3ccccn23)cc1C", + "NC(=O)c1cnn2c(C(=O)N3C4C=C(c5ccccc5)CC3CC4)ccnc12", + "Cc1ccc2oc(Nc3ncc(C(=O)Nc4ccccc4C)c(C)n3)nc2c1", + "C[C@@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)n1nnc2ccccc2c1=O", + "COc1cc(C(=O)c2ccc(-c3csc(N)n3)cc2-n2cncn2)cc(OC)c1OC", + "O=C(NCCc1cccs1)c1nnn(Cc2ccccc2)c1-c1ccncc1", + "Cc1ncc(C)n2nc([C@@H]3C[C@H]3c3nc4c5cccnc5ccn4c3C)nc12", + "Cc1cc(C)nc(NS(=O)(=O)c2ccc(Nc3nc(-c4c(C)nc5sccn45)cs3)cc2)n1", + "Cc1ccc(CNC(=O)c2ccc(-c3ccccc3)cc2)cc1", + "Cc1ccc(C(=O)Nc2cccc(C(O)c3ccccc3)c2)cc1", + "COc1ccc(CNC(=O)c2ccccc2-c2ccccc2)cc1", + "O=c1c(-c2ccccc2)c(O)c2c(n1-c1ccccc1)CCCC2", + "O=C(c1ccc2ccccc2c1)N1CCOC(c2ccccc2)C1", + "COc1ccc(CC(=O)N(c2ccccc2)c2ccccc2)cc1", + "O=C(O)c1ccc(CNCc2ccc(-c3ccccc3)cc2)cc1", + "O=C1C=CC2C(c3cccc4c3OCO4)CC1N2Cc1ccccc1", + "COc1ccc(C2CC(=O)Nc3ccc4ccccc4c32)c(OC)c1", + "CC(Oc1ccccc1)C(=O)Nc1ccccc1Oc1ccccc1", + "Cc1ccc2nc(C)cc(C(=O)OC(C)C(=O)c3ccccc3)c2c1", + "O=C(NCC(O)c1ccc(-c2cccs2)cc1)c1cccc2c1OCCO2", + "COc1ccc(S(=O)(=O)C2CN(C(=O)c3ccc(-c4cccs4)cc3)C2)cc1", + "O=C(Cc1cc(=O)oc2cc(O)ccc12)N[C@H](CSCc1ccccc1)C(=O)O", + "COc1cccc(C(=O)OCc2cc(-c3ccc4c(c3)OCCO4)on2)c1OC", + "COC(=O)C1=C(C)Nc2nc3cc(C)c(C)cc3n2C1c1cccc(Br)c1", + "COc1ccccc1C(O)(C(=O)NNc1cccc(Br)n1)c1ccccc1OC", + "COc1cc(C2NC(=S)NC(c3ccccc3)=C2C(C)=O)cc(Br)c1OCC(N)=O", + "Cc1cc2c(cc(C(=O)N[C@H](CO)c3ccc(S(=O)(=O)CC(=O)O)cc3)n2C)c(Cl)c1Cl", + "CS(=O)(=O)CCCn1c(Cn2c(=O)n(CC(F)(F)F)c3ccncc32)cc2cc(Cl)ccc21", + "O=C(c1cn(-c2ccccc2Cl)nn1)N1CCC(C(O)c2ccc(F)cc2)CC1", + "CC(Nc1ccc2c(c1)CCCC(=O)N2)c1ncc(-c2ccc(Cl)cc2)o1", + "Cc1ccc(Cl)cc1N1CCN(C(=O)c2cc(-c3ccccc3)on2)CC1", + "COc1ccc(CCC(=O)Nc2c3c(nn2-c2ccc(Cl)cc2)CSC3)cc1", + "CC(=O)N1CCN(c2ccccc2NC(=O)c2sc3ccccc3c2Cl)CC1", + "Cc1[nH]nc(-c2ccc(Cl)cc2)c1CC(=O)N[C@@H](Cc1ccccc1)C(=O)O", + "COc1ccc(CCN2CC3=C(C2=O)C(c2ccccc2Cl)NC(=O)N3)cc1", + "COCCn1c(SCC(=O)Nc2ccccc2Cl)nc2cc(C(=O)OC)ccc2c1=O", + "CC(C)Oc1cc(Cl)ccc1CNc1cc(-c2ccccc2)nc2ncnn12", + "O=C(NC1CCN(c2ccc(-c3ccccc3Cl)nn2)CC1)c1ccccn1", + "Cc1cc(C)c(OCC(=O)NCc2ccc(-c3nn4c(C)nnc4s3)cc2)c(Cl)c1", + "Cc1ccc(S(=O)(=O)c2nnn3c2nc(N2CCCC2)c2cc(Cl)ccc23)cc1C", + "O=C(NCC1CCCN(C(=O)c2n[nH]c3ccccc3c2=O)C1)c1ccncc1Cl", + "NC(=O)C1CCN(C(c2cccc(Cl)c2)c2sc3nc(-c4ccco4)nn3c2O)CC1", + "O=C(C1=C(N2CCCC2)CCc2ccccc21)c1ccccc1Cl", + "CN1CC[C@@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@@H]1CO", + "CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1", + "COc1ccc(S(=O)(=O)C(CNC(=O)COc2ccc(Cl)cc2)c2ccco2)cc1", + "COC(=O)c1cc(OC)c(OC)cc1NC(=O)C1(C)Cc2cc(Cl)ccc2C(=O)O1", + "O=C(Cn1c(=O)nc(NC2CCCC2)c2ccccc21)Nc1cc(F)cc(F)c1", + "O=C(CN1CCCCC1c1nc(-c2cccc(F)c2)no1)Nc1ccccc1F", + "CCN1C(=O)C(CC(=O)Nc2cccc(C)c2)SC1=Nc1cccc(C(F)(F)F)c1", + "COc1cc2c(cc1OC)CN(C(=O)CSc1nc(C)cc(C(F)(F)F)c1C#N)CC2", + "CCOc1ccc(-c2ccc(=O)n(CCNS(=O)(=O)c3ccccc3C(F)(F)F)n2)cc1", + "Cn1cc(-n2cc(C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc2=O)cn1", + "CC(C)c1cc(=O)nc(-n2nc(C3CC3)cc2NC(=O)c2ccccc2C(F)(F)F)[nH]1", + "CN(c1ncccc1CNc1nc(Nc2ccc3c(c2)CC(=O)N3)ncc1C(F)(F)F)S(C)(=O)=O", + "O=C(O[C@H]1CN2CCC1CC2)N(Cc1cc(F)c(F)c(F)c1)c1cccc(F)c1", + "O=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2cccc(Oc3ccccc3)c2)CC1", + "Cc1nc2ccccc2n1C1CN(C(=O)C2(c3ccc(F)cc3)CC2)C1", + "Cc1nn(CC(=O)NC2CCOc3ccc(F)cc32)cc1-c1ccccc1", + "O=C(Cc1n[nH]c(=O)c2ccccc12)N1CCCC1Cc1ccc(F)cc1", + "O=C(NCC1(c2ccccc2)CCOCC1)c1cc(F)cc2nccnc12", + "NC(=O)c1cn(CC(=O)N2CCCC2c2ccc(F)cc2)c2ccccc12", + "Cc1cc(F)ccc1-n1ccc(C(=O)N2CCc3ccccc3C2CO)n1", + "Cc1nccn1CC1CN(C(=O)c2cccc(Oc3ccc(F)cc3)c2)C1", + "CCCOc1cn(-c2ccc(F)cc2)nc1C(=O)N1CCc2ccccc21", + "COc1cc2c(cc1F)CCC2NC(=O)Cn1c(C)nc2ccccc2c1=O", + "O=C(C1Cc2cc(F)ccc2O1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1", + "CCC(C)N(C)C(=O)c1cc2ccccc2c(-c2cc([N+](=O)[O-])ccc2F)n1", + "CCCOc1cn(-c2ccc(F)cc2)nc1C(=O)Nc1cccc(C(C)=O)c1", + "CN1CCOc2ccc(NC(=O)C3CC(=O)N(c4ccc(F)cc4)C3)cc2C1=O", + "CCCOc1cn(-c2ccc(F)cc2)nc1C(=O)NCc1ccc2c(c1)OCO2", + "CCOc1ccc2ccccc2c1C(=O)Nc1cc2c(cc1F)N(C)S(=O)(=O)N2C", + "Cc1oc(=O)oc1CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)c2n3C(C)S2)CC1", + "O=C(c1ccc2nccnc2c1)N1CC2CCCC2(COc2ncc(F)cn2)C1", + "COc1ccc(-c2ncnc(N3CCN(C(=O)c4ccccn4)CC3)c2F)cc1", + "Cc1cc(C(=O)NCCn2nc(-c3ccc(F)cc3)ccc2=O)nc(C2CC2)n1", + "COc1cc2nc(NC(=O)CN3C(=O)NC(C)(c4ccc(F)cc4)C3=O)[nH]c2cc1OC", + "N#Cc1ccc(C(=O)NCCN2CCN(c3nc4ccc(F)cc4s3)CC2)cc1", + "C[C@H](Nc1cc(-c2cnn(C)c2)cc(Nc2cnccn2)n1)c1ccc(F)cc1", + "COc1ccc(S(=O)(=O)C(CNC(=O)COc2ccccc2F)c2cccs2)cc1", + "c1ccc2c(CNCCc3c[nH]c4ccccc34)cccc2c1", + "Cc1ccc(-c2cc(C(=O)NC3CC3)c3ccccc3n2)c(C)c1", + "CC(=O)Nc1ccc(NCc2ccc(-c3ccccc3)cc2)cc1", + "OCCCc1nc2ccccc2n1Cc1cccc2ccccc12", + "O=C(Cc1cccc2ccccc12)NCc1ccc(C2CC2)nc1", + "CCc1ccccc1COc1ccccc1C(=O)Nc1cccnc1", + "COc1cccc([C@@H](C)NC(=O)c2ccc(-c3ccncc3)cc2)c1", + "CC(=O)Nc1cccc2ccc3c(c12)CN(Cc1ccccc1)CO3", + "COCc1nc2ccccc2n1CCOc1cccc2ccccc12", + "CC(=NCc1ccccc1)c1c(O)c2cccc3c2n(c1=O)CCC3", + "CN(C)C(=O)c1ccccc1NC(=O)Cc1cccc2ccccc12", + "Cc1cccc(CC(=O)NCc2cccc(Oc3ccccn3)c2)c1", + "Cc1cc(O)c(-c2ccc([C@@H](C)CN)cc2)c2c1[nH]c(=O)c1sccc12", + "O=C(Oc1c(/C=N/N2CCCCC2)sc2ccccc12)c1ccccc1", + "CC1CN(C(=O)CCN2C(=O)c3ccccc3C2=O)Cc2ccccc21", + "CCN(CC)c1ccc2cc(-c3nc4cc(C)ccc4o3)c(=O)oc2c1", + "CCN(CC)c1cc2oc(=O)c(-c3nc4ccccc4o3)cc2cc1C", + "CCC(C(=O)Nc1ccccc1NC(=O)c1ccco1)c1ccccc1", + "COc1ccccc1C(=O)N1CCC(Oc2cccc3cccnc23)C1", + "CCOc1cccc(/C=N/NC(=O)COc2ccc3ccccc3c2)c1", + "COC(=O)c1ccc2[nH]c3c(c2c1)CCN(C(=O)Cc1ccccc1)C3", + "C/C(=N\\NC(=O)C(O)(c1ccccc1)c1ccccc1)c1ccc(C)o1", + "CC(Oc1ccccc1)C(=O)Nc1ncccc1OCc1ccccc1", + "Cc1ccc(-n2cccc2CC(=O)NCc2ccc3c(c2)OCO3)cc1", + "Cc1ccc(CC(=O)OCCNC(=O)c2ccc3ccccc3n2)cc1", + "COc1ccc(OCC(=O)Nc2ccc(SCc3cccnc3)cc2)cc1", + "CSc1ccc(Cn2nc(-c3ccc4c(c3)OCCCO4)ccc2=O)cc1", + "COc1ccc(CC(=O)Nc2nc3c(s2)CCc2ccccc2-3)cc1OC", + "COc1ccc(C(=O)N2CCc3cc(-c4csc(C)n4)ccc32)c(OC)c1", + "Cc1ccccc1C(=O)Nc1sc2c(c1C(=O)NCc1ccco1)CCC2", + "CC(=O)c1cn(CC(=O)N[C@@H](Cc2ccccc2)C(=O)O)c2ccccc12", + "O=C(Cc1ccc2c(c1)CCO2)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O", + "CC(C)(C)C(=O)COC(=O)c1cccc(-c2nnc(-c3ccccc3)o2)c1", + "COc1ccc(Cn2c(=O)n(C(C)C)c(=O)c3oc4ccccc4c32)cc1", + "COc1ccc(NC(=O)CCc2ccccc2)cc1NC(=O)c1ccco1", + "Cc1ccc(OCC(=O)Nc2ccc(NC(=O)c3ccco3)c(C)c2)cc1", + "COc1ccc(CC(=O)Nc2cccc(C(=O)NCc3ccco3)c2)cc1", + "COc1ccc(-c2nc(NC(=O)CSc3ccccc3)sc2CCC(=O)O)cc1", + "COC(=O)c1ccc(CSc2nc3c(c(=O)n2-c2cc(C)cc(C)c2)SCC3)o1", + "CCn1c(SCC(=O)c2ccc3c(c2)OCCO3)nc2sc3c(c2c1=O)CCC3", + "CC1=C(C(=O)OCCc2ccccc2)C(c2ccc3c(c2)OCO3)NC(=O)N1", + "COC(=O)c1ccc(S(=O)(=O)N2CCC(Oc3ccc4ccccc4n3)C2)cc1", + "CCC(=O)OCc1cnc(C)c2oc(=O)c(C(=O)Nc3ccccc3OC)cc12", + "CCN(C(=S)NC(=O)Cc1cccc2ccccc12)c1ccccc1", + "c1ccc2c(CCNc3ccc(Nc4ccncc4)cc3)c[nH]c2c1", + "C(#Cc1nc2ncccc2nc1OCCN1CCCC1)c1ccccc1", + "Cc1ccc(-c2nc3ccccc3c(=O)n2CCCn2ccnc2)cc1", + "Cc1cnn(-c2ccccc2)c1C(=O)NCCc1c[nH]c2ccccc12", + "CCc1cccc(C)c1Nc1c(-c2ccccc2O)nc2cnccn12", + "Cn1cc(C(=O)N2CCCC2c2nc3ccccc3[nH]2)c2ccccc21", + "Cc1ccc(-c2nc(C)c3c(n2)N(Cc2ccccn2)C(=O)CC3)cc1", + "Cn1nccc1-c1ccc(CCNC(=O)c2cc3ccccc3[nH]2)cc1", + "CN(C)CCNC(=O)c1cccn2c(=O)c3cc4ccccc4cc3nc12", + "CCC(C)Sc1nnc(-c2nn(Cc3ccccc3)c(=O)c3ccccc23)o1", + "O=C(c1cc2ccccn2c1)N1CCCC(Cc2nc(-c3ccsc3)no2)C1", + "O=C(c1csc(-c2ccccc2)n1)N1CC(Cn2nc(C3CC3)ccc2=O)C1", + "CC(C)CC(NC(=O)c1cc2ccccc2c(=O)s1)c1nnc2ccccn12", + "CC(C)(C)c1ccc(-c2nnc3sc(-c4ccc5c(c4)OCCO5)nn23)cc1", + "Cn1nc(CN(Cc2ccco2)C(=O)c2nc3ccccc3s2)c2c1CCC2", + "COC(=O)c1cc(C(=O)N2CCN(C)c3ccccc32)n(-c2ccccc2)n1", + "O=C(CCC1Cc2ccccc2NC1=O)Nc1c(-c2ccccc2)[nH][nH]c1=O", + "Nc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1", + "O=C1COc2ccc(C(=O)N3CCCCC3c3nc4ccccc4[nH]3)cc2N1", + "O=C(c1ccc2c(c1)OCO2)N1CCN(c2cc(-c3ccccc3)[nH]n2)CC1", + "Cc1nc(NS(=O)(=O)c2ccccc2)sc1C(=O)NCCc1c[nH]c2ccccc12", + "CS(=O)(=O)c1cccc(C(=O)N(CCCn2ccnc2)c2nc3ccccc3s2)c1", + "COc1cccc(C2CC(c3cccs3)=NN2C(=O)CSc2ncccn2)c1OC", + "Cc1ccc(S(=O)(=O)NC(C)c2nc(-c3ccc(-c4csc(C)n4)cc3)no2)cc1", + "COc1ccccc1NC(=O)Cc1noc([C@@H]2Cc3ccccc3N2C(C)=O)n1", + "CN1C(=O)COc2cc(NC(=O)CCCc3nc(=O)c4ccccc4[nH]3)ccc21", + "COc1cc(=O)n(-c2ccccc2)nc1C(=O)N1CCN(C(=O)c2ccco2)CC1", + "COC(=O)c1ccc(CN(c2cccc(C)c2)S(=O)(=O)c2cccn3c(C)nnc23)o1", + "Cc1c(C(=O)NCc2ccc(-n3ccnc3)nc2)cnn1Cc1ccccc1", + "O=C(NC1CCCc2c1[nH]c1ccccc21)[C@H](c1ccccc1)n1cnnn1", + "Cc1nc(N2CCN(c3ccccn3)CC2)nc2oc(-c3ccccc3)nc12", + "O=C1COCC(CC2CN(C(=O)c3cccc(-n4cnnn4)c3)c3ccccc32)N1", + "COc1ccc(-n2ncc3c(N4CCN(C(=O)c5ccco5)CC4)ncnc32)cc1", + "O=c1cc(-c2ccc(O)cc2)oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12", + "O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12", + "O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12", + "O=c1cc(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12", + "O=c1c(-c2ccc(O)c(O)c2)coc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12", + "O=c1c(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)coc2cc(O)cc(O)c12", + "O=c1cc(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)oc2cc(O)cc(O)c12", + "C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O", + "O=c1cc(-c2ccc(O)cc2)oc2cc(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12", + "O=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12", + "COc1c2c(c(O)c3c(=O)c4c(OC)c(OS(=O)(=O)O)ccc4oc13)C1CCCC(C)(O2)O1", + "O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12", + "O=c1c(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12", + "O=c1c(O)c(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c2)oc2cc(O)cc(O)c12", + "O=c1c(O)c(-c2ccc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)oc2cc(O)cc(O)c12", + "O=C1C[C@@H](c2ccc(O)c(O)c2)Oc2cc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c21", + "O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12", + "O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c(O)c12", + "O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c(O)c12", + "O=c1c(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12", + "O=c1c(O)c(-c2ccc(O)c(O)c2)oc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12", + "O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12", + "COc1c(O)cc2c(c1O)[C@@H]1O[C@H](COC(=O)c3cc(O)c(O)c(O)c3)[C@@H](O)[C@H](O)[C@H]1OC2=O", + "COc1cc2c(c3c1C(=O)CC(c1ccccc1)O3)C1C(O2)C1(C)C", + "COc1cc2c(c3c1C(=O)C[C@H](c1ccccc1)O3)C=CC(C)(C)O2", + "COc1ccc(/C=C/C(=O)c2ccc3c(c2O)C=CC(C)(C)O3)cc1", + "C=C(C)/C=C/C/C(C)=C/COc1c2ccoc2cc2oc(=O)ccc12", + "COc1c2c(c(O)c3c(=O)c4c(OC)cccc4oc13)C1CCCC(C)(O2)O1", + "O=C(OCC1(O)C(O)C=CC(OC(=O)c2ccccc2)C1O)c1ccccc1", + "COc1cc([C@@H]2c3cc4c(cc3C[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O", + "COc1cc(C2c3cc4c(c(O)c3CC3COC(=O)C32)OCO4)cc(OC)c1O", + "COc1c2c(c(O)c3c(=O)c4c(OC)c(O)ccc4oc13)C1CCCC(C)(O2)O1", + "O=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12", + "O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc12", + "O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12", + "CC1CN(c2nc(-c3ccc(Cl)cc3)nnc2-c2ccc(Br)cc2)CC(C)N1", + "COc1ccc(C(=O)N2CCN(C(=O)/C=C/c3ccc(Br)cc3)CC2)cc1", + "Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)c1cc(Cc2ccccc2)[nH]n1", + "O=C(Cc1ccccc1Br)NC1(c2nc(-c3ccncc3)no2)CCCCC1", + "COc1cccc(-c2cc(C(=O)N3CCC(Oc4ncccc4Br)C3)n(C)n2)c1", + "CC(NC(=O)CSc1nnc(CC(=O)Nc2ccc(Cl)c(Cl)c2)n1C)c1ccccc1", + "CNc1nc(-c2cc(C(=O)N3CCN(Cc4ccc(Cl)cc4)CC3)c(Cl)cn2)cs1", + "O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN(Cc2ccc(Cl)cc2)C1", + "N#Cc1cc(Cl)ccc1N1CCC(C(=O)NCCc2ccccc2F)CC1", + "CC(C)C(=O)Nc1nc2n(n1)C(c1ccc(F)cc1)CC(c1ccc(Cl)cc1)N2", + "CCC(C)N(C)C(=O)c1cc2ccccc2c(-c2ccccc2Cl)n1", + "OC1(c2cc3ccccc3nc2Cl)CCN(Cc2ccccc2)CC1", + "CN1C2C=C(N(C(=O)c3ccc(Cl)cc3)c3ccccc3)CC1CC2", + "COc1cc(Cl)ccc1C(=O)N1C[C@H]2CC(NC(=O)c3ccccc3)[C@@H]1C2", + "COc1ccc(-c2nc(C)c(CCNC(=O)c3cccc(Cl)c3)s2)cc1OC", + "COc1ccc(Cl)cc1C(=O)N(CC1CCCO1)c1nc2c(OC)cccc2s1", + "O=C(CS(=O)(=O)c1cn(Cc2ccc(Cl)cc2)c2ccccc12)N1CCOCC1", + "COc1cc(C(=O)NCCc2csc(-c3ccc(Cl)cc3)n2)cc(OC)c1OC", + "CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(Cl)c4[C@@H](O)[C@H]3C[C@@H]12", + "O=C(NCCc1ccccc1)N1CCCC1c1nc(-c2cccc(Cl)c2)no1", + "Cc1cc2cc(CNC(=O)NC3CC(=O)N(c4ccc(Cl)cc4)C3)ccc2[nH]1", + "Cc1cc(OCc2nnc(SCC(=O)N3CCc4ccccc43)n2C)ccc1Cl", + "COc1ccc(CC(=O)N/N=C/c2c(C)nn(-c3ccccc3)c2Cl)cc1OC", + "Cc1cc(OCC(=O)NCCCn2nc(-c3ccncc3)ccc2=O)ccc1Cl", + "CCOc1cccc(NC(=O)C2CC(=O)N=C(N/N=C(\\C)c3ccc(Cl)cc3)S2)c1", + "COc1ccc(Cl)cc1S(=O)(=O)N1CCN(c2ccc(-c3ccccc3)nn2)CC1", + "COc1ccc(-c2ccc(=O)n(CCNC(=O)Nc3ccccc3Cl)n2)cc1OC", + "COc1ccc(/C=N/NC(=O)c2ccn(Cc3ccc(Cl)cc3)n2)c(OC)c1OC", + "COc1ccc2cc(/C=N/NC(=O)CN(c3cccc(C)c3)S(C)(=O)=O)c(Cl)nc2c1", + "O=C1Cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc2N1", + "Fc1cc(F)c2c(c1)C[C@@H](n1c(CCNCc3ccccc3)c[nH]c1=S)CO2", + "O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)(C2CCCCN2)C1", + "O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1", + "O=C1Nc2ccccc2C2(CCN(CCc3ccc(C(F)(F)F)cc3)CC2)O1", + "O=C(CN1CCC(c2nc3ccccc3[nH]2)CC1)Nc1ccccc1C(F)(F)F", + "Cc1nnc2ccc(N3CC4CN(C(=O)Cc5cccc(C(F)(F)F)c5)CC4C3)nn12", + "CCOC(=O)Cn1c(-c2cc(C)ccc2C)csc1=Nc1ccc(F)cc1", + "O=C1CCCc2cc(C(=O)N3CCOC(c4ccc(F)cc4)C3)ccc2N1", + "O=C(Cc1cccc(C(=O)O)c1)NC1CCN(C(=O)c2ccccc2F)CC1", + "CC1Oc2c(cccc2C(=O)NC2(c3ccc(F)cc3)CCOCC2)NC1=O", + "O=C(NCCc1c[nH]c2ccccc12)NC1CC(=O)N(c2ccc(F)cc2)C1", + "COc1cn(-c2ccc(F)cc2)nc1C(=O)N1CCN(c2ccccc2)CC1", + "CCc1c(C(=O)N2CCC2c2cccc(F)c2)cnc2c1c(=O)n(C)c(=O)n2C", + "O=C(Nc1cccc(F)c1)C1CCN(C(=O)Cn2c(=O)[nH]c3ccccc32)CC1", + "CCOc1cn(-c2ccc(F)cc2)nc1C(=O)N1CCN(C(=O)c2ccco2)CC1", + "CN(C)S(=O)(=O)c1ccc(C(=O)NCCOc2ccc(-c3ccc(F)cc3)nn2)cc1", + "CN1CCN(c2ccc3nc(-c4c(N)c5c(F)cccc5[nH]c4=O)[nH]c3c2)CC1", + "CCn1c(CN(c2ccc(F)cc2)S(C)(=O)=O)nnc1SCc1nnc(-c2ccccc2)o1", + "Cc1nc(N(C)C2CN(c3ccc(-c4ccc(F)cc4)nn3)C2)c2cnn(C)c2n1", + "CN(C/C=C/c1ccccc1)Cc1cccc2ccccc12", + "CN1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1", + "CCn1c2ccccc2c2cc(CNCc3ccccn3)ccc21", + "Cc1cc(C)nc(NC(=O)CC(c2ccccc2)c2ccccc2)n1", + "Cc1ccc(C(C)NC(=O)c2ccc(-c3cccnc3)nc2)c(C)c1", + "Cc1ccc2nc(C(=O)N3CCCC3)cc(Nc3ccccc3)c2c1", + "CCCc1ccc(C(=O)NCc2cccnc2-c2ccncc2)cc1", + "Cn1nc2c(c1NC(=O)c1ccc(Cc3ccccc3)cc1)CCC2", + "COc1ccccc1C1(C(=O)NCc2nccn2-c2ccccc2)CC1", + "O=C(c1nccc2cccnc12)N(Cc1ccccc1)CC1CCCO1", + "O=C(NCc1cccc2cc[nH]c12)N1CCC2(C1)OCc1ccccc12", + "Cc1cc(C)cc(C(C)NC(=O)c2ccc(=O)n(-c3ccccc3)n2)c1", + "CC1(C)CN(C(=O)Cn2c(=O)cnc3ccccc32)C1c1ccccc1", + "CCN(CC)c1ccc2cc(-c3nc4ccccc4n3C)c(=O)oc2c1", + "Cc1ccc(=O)n(C(C)C(=O)NC(c2ccccc2)c2ccccc2)n1", + "CC(=O)Nc1cc(C(=O)NC(C)c2ccccc2)c2ccc(C)nc2c1", + "Cc1ccc(C(=O)NCCCNC(=O)c2cccc3ccccc23)cn1", + "CC(Oc1ccccc1)C(=O)Nc1cccc(-c2cnc3n2CCC3)c1", + "Cc1ccccc1C1NC(=O)NC2=C1C(=O)N(CCc1ccccc1)C2", + "CCOc1ccc(C(=O)Nc2cccc(-c3cnc4n3CCC4)c2)cc1", + "CCOc1ccc2ccccc2c1/C=N/NC(=O)c1ccc(CC)cn1", + "Cc1ccc(Cn2nc(C(=O)NC(C)c3ccccc3)ccc2=O)cc1", + "CC(=O)c1ccc(C(=O)N2CCC(n3c(C)nc4ccccc43)C2)cc1", + "Cc1ccc(C)c(Cn2cccc(C(=O)Nc3cccc(C)n3)c2=O)c1", + "N[C@@H]1CCCN(c2c(/C=C3\\SC(=O)NC3=O)cccc2-c2ccccc2)C1", + "CC1=C(C(=O)Nc2cccc(C)n2)C(c2ccsc2)C2=C(CCCC2=O)N1", + "O=C(CSc1nccn(-c2cccc3ccccc23)c1=O)NC1CCCC1", + "Cn1c(=O)ccn(CC(=O)N2CCCC2c2cccc3ccccc23)c1=O", + "O=C(Nc1ccc2c(c1)C(=O)NCC2)c1ccc(CN2CCCC2=O)cc1", + "CN(C(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12)C1CCOC1", + "CNc1ncc(-c2ccc3c(=O)c(C(=O)O)cn(C4CC4)c3c2C)cc1C", + "COc1cc(C)c2c(n1)oc1c(=O)n(CCCCc3ccccc3)cnc12", + "Cc1cc(C)c(C(=O)Cn2cccc(-c3nc(C4CC4)no3)c2=O)cc1C", + "CC1(C)C=CN2C(=O)C3=CCCN3C(=O)[C@@H]2C[C@@]12Nc1ccccc1C2=O", + "CC(C)C[C@H](NC(=O)c1cc(-c2ccccn2)nc2ccccc12)C(=O)O", + "COc1cccc(C2(NC(=O)CCn3c(=O)[nH]c(=O)c4ccccc43)CC2)c1", + "COc1ccc(C2CCCN2C(=O)Cn2c(=O)[nH]c3ccccc3c2=O)cc1", + "C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCO)cc23)c1", + "COc1ccccc1OCC(=O)Nc1c(C#N)c(C)c(C)n1Cc1ccco1", + "CCN(CC)C(=O)c1ccccc1NC(=O)CN1C(=O)c2ccccc2C1=O", + "O=C(Cc1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCOCC1", + "O=C(CN1C(=O)CSc2ccccc21)Nc1ccccc1C(=O)N1CCOCC1", + "CCCCC(=O)Nc1ccc(SCc2nnc(-c3ccc4c(c3)OCO4)o2)cc1", + "CCCN1C(=O)c2cc(S(=O)(=O)NCCc3cccs3)ccc2Oc2cccnc21", + "CCS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3c(OC)cccc3OC)cc2)nn1", + "COc1ccc(-c2c(C)noc2NC(C)=O)cc1S(=O)(=O)N1CCc2ccccc21", + "O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O", + "COc1cc(NC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c(C(=O)O)cc1OC", + "Cc1nn(C(C)c2ccccc2)c2c1C(c1ccccc1)SCC(=O)N2", + "CCC(C(=O)Nc1cccc(-c2cn3c(n2)SCC3)c1)c1ccccc1", + "Cc1cccc(-c2[nH]c(C(C)(C)C)nc2-c2ccc3nccnc3c2)n1", + "CCc1ccc(Nc2ncnc3c2cnn3Cc2ccc(C)cc2)cc1", + "CCCc1cc(Nc2ccncc2)n2nc(C)c(-c3ccccc3)c2n1", + "Cc1nnc(NCCc2ccccc2)c2nn(-c3ccccc3)c(C)c12", + "Cc1cc(C)c(C#N)c(N2CC(n3c(C4CC4)nc4ccccc43)C2)n1", + "Cc1ccc(Nc2c(-c3ccc(N(C)C)cc3)nc3ncccn23)cc1", + "Cc1nc2ccccc2n1C1CN(c2nc3c(cc2C#N)CCCC3)C1", + "CN(C(=O)Cc1cccnc1)C1CN(c2ccc(-c3ccccc3)nn2)C1", + "Nc1nccc(C2CCCN(C(=O)c3ccc(Oc4cccnc4)cc3)C2)n1", + "O=C(CCC1Cc2ccccc2NC1=O)NCc1ccc(-n2ccnc2)nc1", + "OC1CCC(Oc2cccc3cnc(Nc4ccc5nc[nH]c5c4)nc23)CC1", + "O=c1c2cnc(N3CCOCC3)nc2ccn1CCc1c[nH]c2ccccc12", + "O=C(c1cc2nc(-c3ccccc3)cc(=O)n2[nH]1)N1CCN(C(=O)C2CC2)CC1", + "Cc1c(NC(=O)c2ccc(-n3cnnc3)cc2)cccc1C(=O)N1CCOCC1", + "CC(C(=O)Nc1cc(OCc2ccccc2)ncn1)n1nc(C2CC2)ccc1=O", + "Cc1cc(C(=O)NCCc2c[nH]c3ccccc23)c2c(=O)n(C)c(=O)n(C)c2n1", + "O=S(=O)(c1cccc2cccnc12)N1CCC(COc2ccc3nccn3n2)CC1", + "COc1cccc2cc(C(=O)NCCn3nc(-n4nc(C)cc4C)ccc3=O)oc12", + "COc1ccc(-c2cnc3ccc(NCc4ccc(S(N)(=O)=O)cc4)nn23)cc1OC", + "COCCn1c(C(=O)N2CCC(Oc3nccs3)C2)cc2c(=O)n3ccccc3nc21", + "O=C(CCc1c[nH]c2ccccc12)N1CCN(S(=O)(=O)c2cccc3nonc23)CC1", + "COc1cc(C(=O)Nc2ccc(-c3nn4c(C)nnc4s3)cc2C)cc(OC)c1OC", + "CCc1nnc2sc(-c3ccc(NC(=O)c4cc(OC)c(OC)c(OC)c4)cc3)nn12", + "O=C(CSc1nnc2n1CCN2c1ccccc1)N1CCCc2ccccc21", + "CCC(NC(=O)c1nnn(Cc2ccccc2)c1-n1cccc1)c1cccs1", + "c1ccc(-n2nnnc2SCCNCc2ccc(OCc3cccs3)cc2)cc1", + "CC(=O)CSc1nnc(-c2sc3nc(C)cc(C)c3c2N)n1Cc1ccccc1", + "Cn1c(C(=O)NCCNC(=O)c2c(-n3cnnn3)sc3c2CCC3)cc2ccccc21", + "O=S(=O)(c1ccccc1)N1CCCN(c2ccc3nnc(-c4cccnc4)n3n2)CC1", + "O=C(NCc1cccc(Cn2cncn2)c1)C1CCCN1c1ncnc2sccc12", + "O=c1cc(-c2cccs2)nc([C@H]2CCCN(Cc3cn(-c4ncccn4)cn3)C2)[nH]1", + "CCOC(=O)c1ccc(C#Cc2ccc3c(c2)C(C)(C)CCS3)nc1", + "COc1cccc(C(CNC(=O)c2cccc3ccccc23)OC)c1", + "CC1CCCCC1NC(=O)c1cc2c(ccc3ccccc32)oc1=O", + "Cc1ccc(C)c(C(=O)N2CCC3(CC(=O)c4ccccc4O3)C2)c1", + "Cc1ccc(O)c(C(CC(=O)NCc2ccco2)c2ccccc2)c1", + "CCCCCN1C(=O)C2(COc3cc4c(cc32)OCO4)c2ccccc21", + "Cc1ccccc1-c1cc(=O)oc2cc(OC(C)C(=O)N(C)C)ccc12", + "Cc1cc2occ(CC(=O)NC(Cc3ccccc3)C(=O)O)c2cc1C", + "Cn1cc(-c2cc(S(C)(=O)=O)ccc2OCC2CC2)c2ccccc2c1=O", + "CN1Cc2c(ccc3c2OCO3)[C@@]2(C)[C@@H](O)Cc3cc4c(cc3[C@@H]12)OCO4", + "COc1cc2c(cc1OC)-c1cc3ccc(OC)c(OC)c3c(=O)n1CC2", + "COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2cc3c(cc2CCN1C)OCO3", + "COc1ccc(-c2ccc(S(=O)(=O)N3CC(S(=O)(=O)Cc4ccco4)C3)cc2)cc1", + "Cc1cc(Br)cc(C)c1OCC(=O)N/N=C/c1c(C)n(C)c2ccccc12", + "Cc1sc2ncn(CC(=O)N3CCC(C)CC3)c(=O)c2c1-c1ccc(Br)cc1", + "NC(=O)C1CCN(c2nnc(-c3cccc(Br)c3)n2Cc2ccccc2)CC1", + "C[C@@H](Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl", + "C[C@H](Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl", + "CC(C)Nc1cc(-c2c[nH]c(C(=O)N[C@H](CO)c3cccc(Cl)c3)c2)c(Cl)cn1", + "CCN(CC)c1ccc(/C=N/NC(=O)c2nonc2N)c(OCc2ccc(Cl)cc2Cl)c1", + "COCCOC(=O)N1CCN(S(=O)(=O)c2cc(F)c(Oc3ccc(Cl)cc3)c(F)c2)C(C(=O)NO)C1", + "Cc1ccc(C(=O)NC(=O)OCCN2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1", + "CC(=O)NC1CCC(NC(=O)c2c(F)cccc2Sc2ccc(Cl)cc2)CC1", + "O=C(c1cc(N2CCNC2=O)ccc1F)N1CCCN(c2ccccc2Cl)CC1", + "O=C(NCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1)c1ccc(F)cc1", + "Cc1cc(C)cc(Nc2nc(Nc3ccc(F)c(Cl)c3)nc(N3CCOCC3)n2)c1", + "N#Cc1ccc(O[C@@H]2c3ccccc3C[C@H]2N2CCC[C@@H](N)C2)c(Cl)c1", + "O=C1Nc2ccccc2CCC1N1CCN(C(=O)c2cccc(Cl)c2)CC1", + "CC(C)(C)c1ccc(Cn2nc(-c3ccc(Cl)cc3)cc2C(=O)NO)cc1", + "CCc1nn(C)c(C(=O)NCc2ccc(Oc3ccc(C)cc3)cc2)c1Cl", + "O=C(NCCn1cc(-c2ccco2)cn1)C1(c2ccc(Cl)cc2)CCCC1", + "O=S(=O)(NCC1CCCN(c2nccs2)C1)c1cccc(-c2ccc(Cl)cc2)c1", + "O=C(NCCc1c[nH]c2ccccc12)c1ccc(Cl)c(N2CCCCS2(=O)=O)c1", + "CCCc1ccc(S(=O)(=O)N2CCCC2c2nc(-c3ccc(Cl)cc3)no2)cc1", + "CC(Oc1ccccc1Cl)C(=O)Nc1ccc2onc(CN3CCOCC3)c2c1", + "COc1ccc(-c2nnc(-c3ccc(Cl)c(S(=O)(=O)N4CCC(C)CC4)c3)o2)cc1", + "O=C(CNC(=O)OCc1ccccc1)NCCN1Cc2cc(Cl)ccc2OCC1=O", + "COCCCN1C(=O)C(CC(=O)Nc2ccc(Cl)cc2)S/C1=N\\S(=O)(=O)c1ccccc1", + "CC(NC(=O)N1CCn2c(Cc3ccccc3Cl)nnc2C1)c1ccccc1", + "Cc1cc(NC(=O)C2(c3ccc(Cl)cc3)CCCC2)n(-c2nc(=O)cc(C)[nH]2)n1", + "CCC(C(=O)N1CCN(c2cccc(Cl)c2)CC1)n1nnc2ccccc2c1=O", + "CCN(CC)c1nc2c(S(=O)(=O)c3ccc(Cl)cc3)nnn2c2cc(OC)c(OC)cc12", + "O=C(Nc1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12)N1CC[C@H](O)C1", + "O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@H]1CCN(Cc2ccccc2)C1", + "O=C(COCc1ccccc1)N1CCC2CN(c3ccc(C(F)(F)F)cn3)CC21", + "O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN(Cc2ccccc2)C1", + "COc1ccc(-c2c(C#N)c(N)nc3c2CCCCC3)cc1COCC(F)(F)F", + "CCOc1ccc(N2CC(CNC(=O)Nc3ccc(C(F)(F)F)cc3)CC2=O)cc1", + "CN(c1ncccc1C(F)(F)F)C1CCCN(C(=O)c2cccc3c2OCCO3)C1", + "O=C(c1ccc(C(F)(F)F)s1)N1CCC2(C1)Nc1cccnc1N=C2NC1CCCC1", + "O=C(Cc1ccc(OC(F)(F)F)cc1)NC1CCC(O)(c2ccccc2)CC1", + "O=c1nc(N2CCC(CN3CCC(C(F)(F)F)CC3)CC2)sc2c([N+](=O)[O-])cc(C(F)(F)F)cc12", + "CN1CCC(c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)CC1", + "CN1CCC(c2c[nH]c3ccc(NC(=O)c4ccc(F)cc4)cc23)CC1", + "CN(C)C1CCc2[nH]c3ccc(NC(=O)c4ccc(F)cc4)cc3c2C1", + "CN(C)[C@@H]1CCc2[nH]c3ccc(NC(=O)c4ccc(F)cc4)cc3c2C1", + "Cn1nc(CN(Cc2ccco2)C(=O)CSc2ccc(F)cc2)c2c1CCC2", + "NC(=O)C1CCN(c2ccccc2NC(=O)C2Cc3cc(F)ccc3O2)CC1", + "O=C(CN1CCN(c2ccc(F)cc2)C1=O)NCC1Cc2ccccc2CO1", + "COc1ccc(NC(=O)CSC2=NC(C)(C)N=C2c2cccc(F)c2)cc1OC", + "CC1(C)Oc2ccc(NC(=O)C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2O1", + "CCn1c(=O)c2ccccc2n(CC(=O)NC(C)c2cc(F)ccc2OC)c1=O", + "NC(=O)C1(CNC(=O)c2cccc(NC(=O)c3ccc(F)cc3)c2)CCOCC1", + "Cc1ccc(NC(=O)C2CCCN2S(=O)(=O)c2cc3c(cc2C)NC(=O)CO3)cc1F", + "O=C(CCc1cncnc1)N1CCCCC1c1ncc(-c2cccc(F)c2)[nH]1", + "Cc1noc(-c2ccc(N3CCCC(C(=O)NCc4ccc(F)cc4)C3)nc2)n1", + "CCc1nc2sc(C(c3ccco3)N3CCN(c4ccccc4F)CC3)c(O)n2n1", + "O=C(CSc1cc(N2CCN(c3ccccc3F)CC2)ncn1)NCc1cccs1", + "Fc1c(-c2ccccc2)ncnc1N1CCN(Cc2csc(C3CC3)n2)CC1", + "O=C(Cc1ccc(-c2ccccc2)cc1)N1C2CCC1CC(F)C2", + "COc1ccc2c(c1)C(c1ccc(F)cc1)=C(CN1CCCC1)CO2", + "O=C(CCCN1CCC2(CC1)CC(=O)c1ccsc12)c1ccc(F)cc1", + "O=C(NC1CCC12CCOCC2)c1cccc(Oc2ccc(F)cc2)c1", + "CC(CNCc1ccc(-c2ccccc2)cc1)Oc1ccccn1", + "Cc1ccc(COc2ccc(CNCc3cccnc3)cc2)cc1", + "Cc1ccc(-n2cccc2CC(=O)N(C)Cc2ccccc2)cc1", + "O=C(NCC#CCN1CCCC1)c1ccc(-c2ccccc2)cc1", + "CN1CCN(C(=O)C2c3ccccc3C=Cc3ccccc32)CC1", + "CCc1nc2ccccc2c(C(=O)Nc2c(C)cccc2C)c1C", + "CC1(OCC(=O)Nc2c(-c3ccccc3)[nH]c3ccccc23)CCC1", + "N#Cc1ccc(OCCNC2CC3(CCC3)Oc3ccccc32)cc1", + "CC(=O)N1C=Cc2ccccc2C1CC(=O)NC(C)c1ccccc1", + "O=C(NC[C@@H]1C[C@H]1c1ccccc1)C1CC(=O)N(c2ccccc2)C1", + "N#CCc1ccc(OCc2cccc(NC(=O)C3CCCC3)c2)cc1", + "O=C1C[C@@H]2OCC=C3CN4CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46", + "Cc1onc(-c2ccccc2)c1C(=O)NC(C)CCc1ccccc1", + "Cc1ccc(-c2cc(C(=O)N3CCCCCC3)c3ccccc3n2)o1", + "Cc1ccc2cccc(NC(=O)C(C)Oc3ccc(C)c(C)c3)c2n1", + "Cc1ccc(C(C)C)c(OCC(=O)Nc2cccc3ncccc23)c1", + "Cc1ccc(N2C(=O)CC(N3CCc4ccccc4C3)C2=O)cc1C", + "CC(C)(C)c1ccc(OCC(=O)Nc2cccc3ncccc23)cc1", + "c1ccc(C[C@H]2COC(CC3=N[C@@H](Cc4ccccc4)CO3)=N2)cc1", + "Cc1ccc(S(=O)(=O)c2cnc3ccccc3c2N2CCCC2)cc1C", + "COc1ccccc1-c1cccc2cc(C(=O)NC3CCNCC3)oc12", + "CC(C)c1cc(C(=O)N2CC(OCc3cccc4ccccc34)C2)no1", + "NC(=O)c1ccccc1CCC(=O)N1Cc2ccc(O)cc2C2(CC2)C1", + "CCc1cccc2c1c(O)c(C(=O)N(CC)c1ccccc1)c(=O)n2C", + "CCOC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1ccc(C)cc1", + "COc1ccc(OC)c(CNC(=O)c2cc(-c3ccccc3)cn2C)c1", + "O=C(COc1ccccc1)Nc1ccc2c(c1)N(C(=O)C1CC1)CCC2", + "CSCC[C@H](NC(=O)c1ccc2ccn(Cc3ccccc3)c2c1)C(=O)O", + "CSCC[C@H](NC(=O)Cn1c(-c2ccccc2)cc2ccccc21)C(=O)O", + "O=C(c1cc(-c2ccccc2)on1)N1CCC(CSCc2ccco2)CC1", + "Cc1oc(C)c(S(N)(=O)=O)c1C(=O)N(C)Cc1ccccc1-c1ccccc1", + "O=C(C(c1ccccc1)n1sc2ccccc2c1=O)N1C[C@H](CO)[C@@H](CO)C1", + "COc1ccc(OC)c(S(=O)(=O)Nc2cccc(CCc3ccccn3)c2)c1", + "CN(CC1CCCO1)S(=O)(=O)c1ccc(C(=O)Nc2ccc3sccc3c2)cc1", + "O=C(NCCc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cc2ccccc2s1", + "CC(C)S(=O)(=O)c1ccc(CC(=O)OC2CN(c3nc4ccccc4s3)C2)cc1", + "COc1ccccc1CN(CC1CCCO1)C(=O)c1cccc2[nH]c(=O)oc12", + "COC(=O)C1=C(C)NC(=O)NC1c1ccc(OCc2ccccc2)c(OC)c1", + "CCOc1ccc2ccccc2c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O", + "CCOC(=O)c1ccccc1NS(=O)(=O)c1cc2c3c(c1)CCC(=O)N3CCC2", + "CCOC(=O)c1cc2cc(S(=O)(=O)N3CCC(OCc4ccncc4)C3)ccc2s1", + "CCOc1ccc(-c2cc(C(=O)N(Cc3cccs3)C3CCS(=O)(=O)C3)no2)cc1", + "COc1ccc2cc(N(C)C(=O)C3=NOC4C(O)C=CC(O)C4(O)C3)c(=O)oc2c1OC", + "Cc1ccc2scc(N3CCN(Cc4ccccc4)CC3)c(=O)c2c1", + "Cc1ccc(-c2cc(N3CCCC3)c(C#N)c3c2CSCC3)cc1", + "Cc1nc2ccccc2nc1N1CC2CN(c3ccccc3)CC2C1", + "CC(C)c1nc2ccccc2n1C1CN(Cc2cccc(C#N)c2)C1", + "c1ccc(N2CC3CCN(Cc4ccnc5ccccc45)C3C2)nc1", + "NC1CCN(c2cnc(-c3ccccc3)c(-c3ccccc3)n2)CC1", + "Cc1ccc(CC(NC(=O)c2n[nH]c3c2CCC3)c2ccccn2)cc1", + "O=C(Cc1ccc2[nH]ncc2c1)N1CC2CN(c3ccccc3)CC2C1", + "O=C(c1ncn(-c2ccccc2)n1)N1CCC(Cc2ccccc2)CC1", + "Cc1ccccc1C1CC(N(C(=O)c2cnc3nccn3c2)C2CC2)C1", + "CC1(c2ccccc2)CCN(C(=O)c2ccc(-n3cncn3)cc2)CC1", + "O=C(c1ccc(-n2cccc2)cc1)N1C2CCC1CC(n1cccn1)C2", + "CCc1ccc(-n2nnc(C(=O)N3CCCc4ccccc43)c2C)cc1", + "CCC(C(=O)N1CC(n2cc(-c3ccccc3)nn2)C1)c1ccccc1", + "CC(C)c1ccc(/C=N/NC(=O)c2cccc(Cn3cccn3)c2)cc1", + "Cn1cc(-c2ccncc2)cc1C(=O)N1CCN(c2ccccc2)CC1", + "CC(C)n1cnc2cc(CNC(=O)Cc3c[nH]c4ccccc34)ccc21", + "CC(CCc1ccccc1)N1CC(O)=C(c2nc3ccccc3[nH]2)C1=N", + "CCn1cc(NC(=O)NCc2ccc3[nH]c(C)cc3c2)c2ccccc21", + "COc1nc(C(=O)N2CCN(c3cnccc3C)CC2)cc2ccccc12", + "Cn1c(=O)ccc2ccc(NC(=O)NCCN3CCc4ccccc43)cc21", + "Cn1cc(C(=O)NCC2(C(O)c3ccccc3)CC2)c(-c2cccnc2)n1", + "C[C@@H]1CN(C(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)C[C@H](C)O1", + "CCc1ccc(C2CNCCN2C(=O)c2n[nH]c(=O)c3ccccc23)cc1", + "O=C(c1onc2c1CCCC2)N1CCN(c2ccc3ccccc3n2)CC1", + "Cc1cc(C)cc(C(=O)NCC(=O)NCc2ccccc2-n2ccnc2)c1", + "O=C(c1ccc(-n2cnnc2)cc1)N1CCC(C(O)c2ccccc2)CC1", + "CC(=O)c1ccc(N/N=C(/C(N)=O)C2=NC(C)(C)Cc3ccccc32)cc1", + "Cc1noc2nc(C(C)C)cc(C(=O)NCCc3c[nH]c4ccccc34)c12", + "Cc1cc(C(=O)N2CCCC(c3nc4ccccc4o3)C2)nc(C2CC2)n1", + "COc1ccc2nccc(C(=O)N3CCN(Cc4cccnc4)CC3)c2c1", + "Cc1ccc(NC(=O)N2CCCC2c2nc(-c3ccccc3C)no2)cc1", + "Nn1c(COc2ccccc2)nnc1SCC(=O)c1ccc2c(c1)CCCC2", + "CCC(C)Sc1nnc(Cn2c(=O)sc3ccccc32)n1-c1ccc(OC)cc1", + "CCOc1cccc2sc(N(CCn3nc(C)cc3C)C(=O)c3cccs3)nc12", + "O=C(Cn1c(=O)[nH]c2ccccc21)N1CCCN(C(=O)c2ccccc2)CC1", + "CCOc1ncc(C)c2c1[C@H](c1ccc(C#N)cc1OC)C(C(N)=O)=C(C)N2", + "O=C(N[C@H](CO)Cc1ccccc1)C1CC(=O)N(c2n[nH]c3ccccc23)C1", + "COc1ccc2nc(C(=O)N3CCN(c4ccccn4)CC3)cc(OC)c2c1", + "CCOC(=O)CCC(=O)Nc1ccc(-c2nnc(N(C)c3ccccc3)s2)cc1", + "O=C(Nc1cccc(C(=O)N2CCN(c3ccccn3)CC2)c1)C1=CSCCO1", + "COc1cccc(C(=O)N2CCN(c3ccc(-c4cccs4)nn3)CC2)c1OC", + "CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)c1ccccc1", + "Cc1cc(C)n(C(CNS(=O)(=O)c2ccc(-c3coc(C)n3)cc2)c2cccs2)n1", + "Cn1cc2c(n1)C(O)CC1(CCN(C(=O)c3ccc(-c4cnco4)cc3)CC1)O2", + "CCC(C)C(NC(=O)c1ccc2c(c1)OCO2)C(=O)Nc1nc2ccccc2[nH]1", + "COc1cccc(N2CC(C(=O)NCc3cc(-c4ccco4)n(C)n3)CC2=O)c1", + "CCOc1ccccc1C(=O)N1CCC(n2c(=O)[nH]c3ncccc3c2=O)CC1", + "COc1cccc(NC(=O)N2CCC(Oc3cnc4ccccc4n3)C2)c1OC", + "O=C(C1CCN(S(=O)(=O)c2cccc3nonc23)CC1)N1CCc2ccccc2C1", + "CSCC[C@@H](NC(=O)C1COc2ccccc2O1)C(=O)Nc1nc2ccccc2[nH]1", + "O=C(CN1CCC(c2nc(-c3cccs3)no2)CC1)NCc1ccc2c(c1)OCO2", + "Cc1nn(CC(=O)N2CCC3(CC2)OCCO3)c(=O)c2nc(-c3ccccc3)sc12", + "CC(C)(C)S(=O)(=O)c1cc2c(Nc3ccc4scnc4c3)ncnc2cc1OCCO", + "COc1cccc2c(Nc3ccc(S(N)(=O)=O)cc3)cc(C(=O)N3CCSCC3)nc12", + "Cc1nc(COc2ccc(C(=O)Nc3ccc(S(=O)(=O)N(C)C4CC4)cc3)cc2)no1", + "Cc1nc(=O)c2cc(CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)ccc2[nH]1", + "CCc1c(NCc2ncnn2-c2ccccc2)cnn1-c1ccccc1C", + "Cc1ccc(CNc2nc(Nc3ccc(C)cc3)c3cnn(C)c3n2)cc1", + "CN1CC[C@@H](NC(=O)Nc2ccc(C#N)cc2)C[C@@H]1c1nc2ccccc2[nH]1", + "Nc1ncc(-c2cccc(N3CCNCC3)c2)cc1C(=O)Nc1ccncc1", + "O=C(c1cnn2c(-c3ccccc3)ccnc12)N1CCC(N2CCNC2=O)CC1", + "O=C(NCc1ccc(-n2ccnc2)nc1)Nc1ccc(CN2CCCC2=O)cc1", + "O=C(NCc1nnnn1-c1ccccc1)C1CCCCN1C(=O)c1ccccc1", + "Cc1ccc(N2CC(N(C)C(=O)c3ccc(=O)n(Cc4ccccc4)n3)C2)nn1", + "COc1ccc(-c2cc3c4nnc(CCC(=O)N5CCCC5)n4ccn3n2)cc1", + "CC(C)C(NC(=O)c1cccs1)c1nnc(SCC(=O)Nc2nc3ccccc3s2)n1C", + "COc1cccc2cc(-c3nc(C4CCC(C(=O)O)CC4)n4ncnc(N)c34)[nH]c12", + "O=C(CCCn1ncn2c(cc3occc32)c1=O)N1CCN(c2ccccn2)CC1", + "Cc1ccc(N2CCN(C(=O)CCC(=O)Nc3ccc4[nH]c(=O)[nH]c4n3)CC2=O)cc1", + "Cc1cc(C)nc(N2CC3CN(C(=O)c4c(-n5nccn5)cccc4[N+](=O)[O-])CC3C2)n1", + "O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c21", + "O=C(/C=C/c1ccc(O)c(O)c1)c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1O", + "C[C@@H]1O[C@@H](O[C@H]2C(=O)c3c(O)cc(O)cc3O[C@@H]2c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O", + "O=C1C[C@@H](c2ccc(O)c(O)c2)Oc2c1ccc(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c2O", + "O=C1c2c(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2O[C@H](c2ccc(O)c(O)c2)[C@H]1O", + "O=C1CCCC2=C1C(CCc1ccccc1)C1=C(CCCC1=O)O2", + "Cc1c(Cc2ccccc2)c(=O)oc2c(C)c(OC(C)C)ccc12", + "COc1cc(O)c(CC=C(C)C)c(O)c1C(=O)/C=C/c1ccc(O)cc1", + "COc1c(/C=C/C(=O)c2ccc(O)c(CC=C(C)C)c2)ccc(O)c1O", + "COc1cc(O)c(CC=C(C)C)c2c1C(=O)C[C@@H](c1ccc(O)cc1)O2", + "C/C=C/c1cc(OC)c2c(c1)C(C)C(c1cc(OC)c3c(c1)OCO3)O2", + "COc1ccc(C2CC(=O)c3c(cc(O)c(CC=C(C)C)c3O)O2)cc1", + "COc1cc(O)c(CC=C(C)C)c(O)c1C(=O)C=Cc1ccc(O)cc1", + "COc1cc(O)c(CC=C(C)C)c2c1C(=O)CC(c1ccc(O)cc1)O2", + "CC(C)=CCOc1c2ccoc2c(OCC=C(C)C)c2oc(=O)ccc12", + "COc1cc(/C=C/C(=O)CC(=O)CCc2ccc(O)c(OC)c2)ccc1O", + "COc1cc(/C=C/C(O)=C/C(=O)CCc2ccc(O)c(OC)c2)ccc1O", + "O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc21", + "COc1cc(-c2cc(=O)c3c(O)c(OC)c(OC)c(OC)c3o2)cc(OC)c1OC", + "O=C(/C=C/c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1)c1ccc(O)cc1O", + "O=C(/C=C/c1ccc(O)cc1)c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1O", + "CC(Oc1ccc(Cl)cc1Br)C(=O)Nc1ccccc1C(=O)N1CCN(C)CC1", + "O=C(CCCN1CCC(O)(c2ccc(Br)cc2)CC1)c1ccc(F)cc1", + "COC(=O)N1CCc2ccc(Br)cc2C1C(=O)Nc1c(C)cc(C)cc1C", + "COc1ccc(Br)c(C(=O)NCC2CCN(C(=O)Oc3ccccc3)CC2)c1", + "CCNC(=O)c1cc2c(-c3cc(OCCN4CCCC4)c(Cl)cc3Cl)nc(N)nc2s1", + "CCN1CCN(c2ncc(-c3cc(=O)nc(Nc4cc(Cl)cc(Cl)c4)[nH]3)c(C)n2)CC1", + "CCCC(=O)OCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc(Cl)c1Cl", + "O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1", + "O=S1(=O)CC2N=C(SCCCc3ccccc3)N(Cc3ccccc3Cl)C2C1", + "O=C1CCCc2cc(C(=O)N(CCCO)Cc3cccc(Cl)c3)ccc2N1", + "O=C(c1cc2c([nH]c1=O)CCCC2)N1CCCC(Oc2ccccc2Cl)C1", + "CCCN1C(=O)C(C)(C)COc2ccc(NC(=O)c3ccc(Cl)cc3)cc21", + "Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)OC(C)(C)C)C(=O)N2", + "COC(=O)C(Cc1ccccc1)NC(=O)c1cnc(OC2CCOCC2)c(Cl)c1", + "CCN1CCN(C(c2cccnc2)c2cc(Cl)c3cccnc3c2O)CC1", + "Cc1nn(CCNC(=O)NCc2ccc(Cl)cc2)c(C)c1-c1ccccc1", + "CCCN1CCc2[nH]c(SCc3nc(-c4cccc(Cl)c4)oc3C)nc(=O)c2C1", + "COc1cc2ncnc(N3CCC(COc4ccncc4Cl)CC3)c2cc1OC", + "Cc1ccc(Cl)cc1N1CCC(CNC(=O)c2nc(S(C)(=O)=O)n3ccccc23)C1", + "O=c1c2ccccc2c(CNS(=O)(=O)c2cccc(Cl)c2)nn1CCN1CCCC1", + "CCCc1cnc2c(c1SCC(=O)NCc1ccccc1Cl)c(=O)n(C)c(=O)n2C", + "Cn1ncc2cc(-c3cnc(N)c(Cl)c3N3CCC4(CCNC4=O)CC3)ccc21", + "Cc1cc(C)cc(Nc2nc(Nc3cccc(Cl)c3)nc(N3CCOCC3)n2)c1", + "COc1ccc(Nc2nc(Nc3cc(Cl)ccc3C)nc(N3CCOCC3)n2)cc1", + "CC(Oc1ccccc1)C(=O)N1CCN(Cc2nnnn2-c2ccc(Cl)cc2)CC1", + "Cc1nn(-c2nc(=O)c(C)c(C)[nH]2)c(C)c1CCC(=O)NCc1c(F)cccc1F", + "CCOC(=O)c1c(NC(=O)c2nc3nc(C)cc(C(F)F)n3n2)sc2c1CCC(CC)C2", + "CCOc1ccccc1NC(=O)N1CCN(Cc2nnnn2-c2ccc(F)c(F)c2)CC1", + "O=c1nc(SCc2ccc(C(F)(F)F)cc2)c2c(n1CC1CCCO1)CCCC2", + "CC1(C)CC(=O)C2=C(C1)N(CC1CCCO1)C(=O)C2(NC(=O)c1cccs1)C(F)(F)F", + "O=C(NC1CCN(c2cc3c(nn2)CCCC3)CC1)c1cccc(C(F)(F)F)c1", + "CC(=O)N1CCC(C(=O)N2CCCC2c2nc(-c3cccc(C(F)(F)F)c3)no2)CC1", + "COc1cccc(NC(=O)N2CCC3CN(c4ccc(C(F)(F)F)cn4)CC32)c1OC", + "Cc1ccc(N2CC(C(=O)N3CCC(c4nnc(C(F)(F)F)o4)CC3)CC2=O)cc1C", + "COc1ccc(-n2nnnc2C(F)(F)F)cc1CN[C@H]1CCCN[C@H]1c1ccccc1", + "OC1CCC(Nc2ncc3nc(Nc4c(F)cc(F)cc4F)n([C@H]4CCOC4)c3n2)CC1", + "Cc1cc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCCc2c[nH]c3ccccc23)ccc1F", + "Cc1ccncc1N1CCN(C(=O)c2cc(N3CCCC3=O)ccc2F)CC1", + "CC(CCc1ccccc1)NC(=O)C(C)Sc1n[nH]c(-c2ccccc2F)n1", + "Cc1nc(C2CC2)nc(N2CCN(c3nc4c(cc3C#N)CCC4)CC2)c1F", + "Cc1cc(C)n(-c2cc(N3CC(C(=O)NCCc4ccc(F)cc4)C3)ncn2)n1", + "Cn1cc(-c2cnc(OC3CCN(C(=O)NCc4ccc(F)cc4)CC3)nc2)cn1", + "Cn1c(=O)[nH]c(=O)c2[nH]c(CCC(=O)N3CCC(C(=O)Nc4cccc(F)c4)CC3)nc21", + "CCOc1cccc(F)c1C#Cc1cn([C@@H]2O[C@H](CNS(N)(=O)=O)[C@@H](O)[C@H]2O)c2ncnc(N)c12", + "COc1cc2c(cc1OC)C(Nc1ccc(I)cc1)=NC1(CCCC1)C2", + "CCOc1ccc(C(=O)Oc2c(I)c(OCC)cc(OCC)c2C(C)=O)cc1", + "Cc1cnn(CC2CN(C(c3ccccc3)c3ccccc3)C2)c1", + "CCc1ccc(NC(=O)N2CCCC2C(C#N)c2ccccc2)cc1", + "COc1ccc(-c2nnc3n2C(C)(C)Cc2cc(C)c(C)cc2-3)cc1", + "Cc1ccc(C(=O)N2CCCC(c3nc4ccccc4[nH]3)C2)cc1C", + "COc1ccc(-c2nc(N3CCCC(C)C3)c3ccccc3n2)cc1", + "Cc1c(C(=O)Nc2ccc(C(C)(C)C)cc2)cnn1-c1ccccc1", + "CCn1cc2c3c(cccc31)CN(C(=O)NCc1ccccc1)CC2", + "C/C(=N\\N1CCN(Cc2cccc3ccccc23)CC1)c1ccco1", + "Cc1cc(NC(=O)C(c2ccccc2)c2ccccc2)n(C(C)C)n1", + "CCCn1cc(-c2ccncc2)cc1C(=O)NC(C)c1ccccc1", + "CCn1cc(-c2ccncc2)cc1C(=O)NCc1cc(C)ccc1C", + "CCCN(CCC)C(=O)c1cc(-c2ccccn2)nc2ccccc12", + "Cc1ccccc1C(=O)NCCn1nc(C)c(-c2ccccc2)c1C", + "Cc1ccccc1NC(=O)NCC#CCN1CCc2ccccc2C1", + "Cc1ccccc1C1CC(N(C(=O)c2cnc3n(c2=O)CCS3)C2CC2)C1", + "CC(C)n1cnc(S(=O)(=O)N2Cc3ccccc3C(c3ccccc3)C2)c1", + "Cc1ccc(NC(=O)C2C3NC(=S)N(C)C2(C)Oc2ccccc23)c(C)c1", + "COCCNC(=O)CSc1nc(-c2ccc(C)cc2)[nH]c1-c1ccccc1", + "CCN1C(=O)c2cccnc2Sc2cc(NC(=O)C3CCCCC3)ccc21", + "O=S(=O)(Cc1ccccc1)N1CCN(Cc2nc(-c3ccccc3)cs2)CC1", + "CN1CCN(C(=O)CC2Oc3ccccc3NC2=O)C(c2ccccc2)C1", + "CNC(=O)c1ccc2c(c1)ncn2-c1ccc(CC(=O)OC(C)(C)C)cc1", + "COC(=O)c1cc(CN[C@@H](C)c2ncc(-c3ccccc3)[nH]2)ccc1OC", + "Cc1ccn2c(=O)c(NC(=O)C(C)Oc3ccc(C)c(C)c3)c(C)nc2c1", + "COCCOc1cc(C(=O)N2CCC(C#N)(c3ccccc3)CC2)ccn1", + "CC(C)c1oc(C2CCCN2S(=O)(=O)c2ccccn2)nc1-c1ccccc1", + "Cc1ccc(S(=O)(=O)N2CCC(n3cnc4ccc(C)cc4c3=O)CC2)cc1", + "CC(=O)c1ccc(S(=O)(=O)NCCn2nc(C)c(-c3ccccc3)c2C)cc1", + "COc1ccc(-c2cc3n(n2)CCCN(C(=O)Cc2cccs2)C3)cc1OC", + "COc1ccc(OC)c(Nc2nc(CC(=O)Nc3cccc(C)c3C)cs2)c1", + "Cc1ccc(Nc2nc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)cs2)cc1C", + "CC1=C(c2ccccc2)S(=O)(=O)N=C1N1CCCN(C(=O)Cc2cccs2)CC1", + "CC(C)c1csc(NC(=O)c2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)n1", + "COc1cc2c(cc1NC(=O)C/C(C)=N/NC(=O)C(C)C)oc1ccccc12", + "COc1ccc(C2C(C(=O)NCc3ccncc3)OCC(=O)N2C2CC2)cc1", + "CCOc1ccc(NC(=O)C2=NN(c3ccccc3)C(=O)CC2)cc1OCC", + "CC(C)[C@H]1C(=O)Nc2ccccc2N1C(=O)N[C@@H](Cc1ccccc1)C(=O)O", + "COC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(C(C)C)nc2onc(C)c12", + "O=C(NCCc1ccccc1)NCC1CC(=O)N(c2ccc3c(c2)OCO3)C1", + "COc1ccc(OC2CCN(C(=O)Nc3nc4c(OC)cccc4s3)CC2)cc1", + "CN(C)CCN(C(=O)CCOc1ccccc1)c1nc2cc3c(cc2s1)OCO3", + "Cc1cccc(CN2N=C(C(=O)N3CCOCC3)S(=O)(=O)c3ccc(C)cc32)c1", + "CN(C)S(=O)(=O)c1ccc(C(=O)Nc2ccc3c(c2)N(C(=O)C2CC2)CC3)cc1", + "CCCCOc1ccccc1C(=O)Nc1nonc1-c1ccc(OC)c(OC)c1", + "CN1c2ccccc2N(C2CCN(C(=O)c3cccc4c3OCCO4)CC2)S1(=O)=O", + "COc1ccc(-c2c(C)noc2NC(C)=O)cc1S(=O)(=O)N(C)c1ccc(C)cc1", + "COc1ccc2c(c1)C1(CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)C1)C(=O)N2C", + "Cc1oc(=O)oc1COC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1(C)C", + "N#Cc1ccc2c(c1)N(CCCN1CCC(O)CC1)c1ccccc1S2", + "CC(C)(C)S(=O)(=O)c1cc2c(Nc3ccc4scnc4c3)ncnc2cc1OCCOP(=O)(O)O", + "Cc1cccn2cc(-c3ccc(NC(C)c4cc(C)n(C)n4)cc3)nc12", + "CC(C)CC(NC(=O)Cc1c[nH]c2ccccc12)c1nnc2ccccn12", + "O=C(c1cncs1)N1CCC(Cc2cn(CCc3ccccc3)nn2)(C(=O)O)CC1", + "Cc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3cnn(-c4ccccc4)c3)C2)nc1", + "O=C(Nc1nc2cccc(-c3ccc(CN4CCS(=O)(=O)CC4)cc3)n2n1)C1CC1", + "CCCCNS(=O)(=O)c1ccc(OC)c(-c2nnc3c4ccccc4c(C)nn23)c1", + "CCC(CO)NS(=O)(=O)c1cc(-c2nnc3c4ccccc4c(C)nn23)ccc1C", + "Cc1nc2ccccn2c1C(=O)N1CCC(N2c3ccccc3N(C)S2(=O)=O)CC1", + "COc1ccc(S(=O)(=O)N(C)c2nc3ccccc3n3c(CC(C)C)nnc23)cc1", + "O=C(c1ccc(NC2=NC3CS(=O)(=O)CC3S2)cc1)N1CCN(c2ccccn2)CC1", + "Cc1noc(C)c1-c1ccc(-c2cc(C(N)=O)c(NC(N)=O)s2)c(O[C@H]2CCNC2)c1", + "CCC(CC)C(c1ccc(Nc2nc3ccccc3s2)cc1)n1cncn1", + "CCc1nc(C#N)c(N2CCN(c3cc(Nc4ccc(C)cc4)ncn3)CC2)o1", + "Cc1cn2nc(OCC3CCN(C(=O)Cn4nnc5ccccc54)CC3)ccc2n1", + "Cc1ccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1S(N)(=O)=O", + "CN1CCN(S(=O)(=O)c2ccc(-c3cnc(N)c(C(=O)Nc4cccnc4)n3)cc2)CC1", + "Cc1cccc(-c2nc3sc(N4CCCCC4)nn3c2NC(=O)c2ccnn2C)c1", + "O=C(Cc1cccs1)NCCn1ncc2c(N3CCN(c4ncccn4)CC3)ncnc21", + "CN(C)[C@@H](CCOc1cccc2ccccc12)c1ccccc1", + "O=C(C1CC=CCC1)N(Cc1ccccc1)Cc1ccccc1", + "CC12CCCC(=O)C1C(c1ccccc1)NC2c1ccccc1", + "CC1(C)CC(=O)C=C(N(Cc2ccccc2)c2ccccc2)C1", + "O=C(C1CC1(c1ccccc1)c1ccccc1)N1CCCCC1", + "O=C(CCCc1ccccc1)NCCCc1cc2ccccc2o1", + "COc1ccc(CCNCc2c(OC)ccc3ccccc23)cc1", + "COc1ccc2c(c1)C(=O)N(Cc1ccccc1)C1CCCCC21", + "CC1CC(C)CN(C(=O)C2c3ccccc3Oc3ccccc32)C1", + "O=C1c2ccccc2C(O)(Cc2ccccc2)N1C1CCCCC1", + "O=C(CC1CCCC(CC(=O)c2ccccc2)N1)c1ccccc1", + "CC(Oc1ccccc1)C(=O)N1CC2(CC(c3ccccc3)C2)C1", + "CC1CCC(N2C(=O)c3ccccc3C2(O)c2ccccc2)CC1", + "CCOc1ccc2ccccc2c1CNCC(O)c1ccccc1", + "Cc1ccc(C2CC(=O)N(c3ccc(C(C)C)cc3)C(=O)C2)cc1", + "O=C(CCC1CCCC1)Nc1ccc(C(=O)c2ccccc2)cc1", + "COc1cccc(C2(NC(=O)C3CCCc4c(O)cccc43)CC2)c1", + "CC(C)(C)c1ccc(/C=C/C(=O)Nc2ccc3c(c2)OCCO3)cc1", + "CN(C)CC/C=C1/c2ccccc2COc2ccc(CC(=O)O)cc21", + "CCCCCc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1", + "O=C(NC1CCC2OCCOC2C1)c1ccc(-c2ccccc2)cc1", + "Cc1ccc(N2CC(C(=O)Oc3cc(C)ccc3C)CC2=O)c(C)c1", + "CN1C(CC(=O)c2ccccc2)CC(O)C1CC(=O)c1ccccc1", + "Cc1ccc(OC(=O)C2CC(=O)N(c3ccc(C)c(C)c3)C2)cc1C", + "COc1cc(OC)cc(C(=O)N2CC3(CC(c4ccccc4)C3)C2)c1", + "CCCN1CC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccc(C)cc2)C1=O", + "COc1ccc(C(=S)N2CCCCC2)cc1OC(=O)c1cccc(C)c1", + "CC(C)[C@@H](C(=O)O)N(C)C(=O)OCC1c2ccccc2-c2ccccc21", + "CC(=O)SCC(Cc1ccccc1)C(=O)NCC(=O)OCc1ccccc1", + "COc1ccccc1CC(=O)N1CCSC(c2ccc3c(c2)OCO3)CC1", + "CCOC(=O)c1c(N2C(=O)C3C4C=CC(C4)C3C2=O)sc2c1CCC(C)C2", + "COC(=O)CSC1CCN(C(=O)c2ccc(-c3cccc(OC)c3)cc2)C1", + "COc1ccc(CC(=O)N(CCc2cccs2)Cc2ccco2)cc1OC", + "COc1ccc(CN2C[C@@H]3c4ccc(OC)cc4OC[C@]3(C(=O)O)C2)cc1", + "COc1cc2c(cc1O)C1(OC)Cc3ccc4c(c3C1N(C)CC2)OCO4", + "COc1ccc2c(c1OC)CN(C)CCc1cc3c(cc1C(=O)C2)OCO3", + "COc1c(O)cc2c(c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2", + "Cc1coc2c1c(C)cc1oc(=O)c(CC(=O)NC3(C)CCS(=O)(=O)C3)c(C)c12", + "O=S(=O)(c1ccc2c(c1)OCCCO2)N1CCSC(c2ccc3c(c2)OCO3)CC1", + "CCc1noc(-c2cccnc2N2CCCN(Cc3ccc(Br)cc3)CC2)n1", + "CCCCNC(=O)c1c(C)c2c(=O)n(CC(=O)Nc3ccc(Br)cc3)ncn2c1C", + "CCOC(=O)C1(Cc2ccccc2Br)CCN(S(=O)(=O)c2ccccc2)CC1", + "NC(=O)c1ccc(CNC(=O)NC[C@H]2CN(Cc3ccc(Cl)c(Cl)c3)CCO2)cc1", + "CCC(C)(C)C(=O)OC1=C(c2ccc(Cl)cc2Cl)C(=O)OC12CCCCC2", + "C[C@@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)COc1ccc(Cl)cc1NC(N)=O", + "COc1ccc(CCNC(=O)NC2CC(=O)N(c3ccc(Cl)cc3)C2)cc1OC", + "CC1CCN(C(=O)c2cc(NC(=O)COc3ccc(Cl)cc3)c(=O)n(C)c2)CC1", + "CCC1CC(C(=O)Nc2ccc(C)c(S(=O)(=O)Nc3ccc(Cl)cc3)c2)CC(=O)N1", + "COc1cc(C(=O)NC(=S)Nc2cccc(Cl)c2N2CCCC2)cc(OC)c1OC", + "CCN(CC)S(=O)(=O)c1ccc(C(=O)NC2CC(=O)N(c3ccc(Cl)cc3)C2)cc1", + "O=C(CCCc1ccccc1)NC1CCN(c2nnc3ccc(Cl)cn23)CC1", + "CC(C)CNC(=O)c1ccc(NC(=O)c2cnc3c(cnn3C(C)C)c2)cc1Cl", + "O=C(CC1CCCC1)NCCn1ncc2c(=O)n(Cc3cccc(Cl)c3)cnc21", + "COc1cc(NC(=O)C2CCCN(c3nnc4ccc(Cl)cn34)C2)cc(OC)c1OC", + "CC(C)(O)CNc1ncc(-c2ccnc(Nc3ccnc(Cl)c3)n2)c(CC2CC2)n1", + "O=C(CC1CCCC1)N1CCN(c2ncnc3c2nnn3-c2ccc(Cl)cc2)CC1", + "CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2=CN1", + "CC(NC(=O)N1CCC(c2ccc(O)cc2)CC1)c1cccc(OC(F)F)c1", + "O=C(NCc1ccc(Oc2ccccc2F)c(F)c1)N1CCC(OCCO)CC1", + "O=C(NCc1noc2c1CCCC2)NC1CCCN(Cc2ccc(F)cc2F)C1=O", + "CCC(C(=O)NCCc1nc2c(c(C(F)(F)F)n1)CCCC2)c1ccccc1", + "Cn1nc(CN(C(=O)c2ccc(OC(F)(F)F)cc2)C2CCCC2)cc1C1CC1", + "Cn1c(CNC(=O)C2CCC2)nc2c1CN(C(=O)Nc1ccc(C(F)(F)F)cc1)CC2", + "Cc1[nH]nc(C(F)(F)F)c1Cc1sc2c(c1C(=O)N1C[C@](C)(O)CO1)c(=O)n(C)c(=O)n2C(C)C", + "CNc1nc(C)nc(N[C@H]2CCC[C@@H](C(=O)NCc3ccc(C#N)cc3C(F)(F)F)C2)n1", + "CC(C)(C)NC(=O)c1cncn1C1CCN(c2ccc(-c3nnc(C(F)(F)F)o3)cn2)CC1", + "COc1ccc(-c2cccc(F)c2NCCCn2cnc(C)c2)cc1OC", + "CCc1cnccc1CNC(=O)C1CC(O)CN1C(=O)Cc1ccccc1F", + "COc1ccc(CCNC(=O)NCC2CC(=O)N(c3ccc(F)cc3)C2)cc1", + "CC(C)(C)c1ccc(NC(=O)NCC2CN(c3ccc(F)cc3)C(=O)O2)cc1", + "CCN(CC)S(=O)(=O)c1ccc(C(=O)N2CCN=C2SCc2cccc(F)c2)cc1", + "COc1ccc(CNC(=O)N2C[C@@H]3CN(S(=O)(=O)c4cccc(F)c4)C[C@H](C2)O3)cc1", + "CC(NC(=O)c1cn2ccccc2n1)c1cc(F)ccc1N1CCN(C)CC1", + "COc1ccc(CN2CCC(Oc3ncc(-c4cnn(C)c4)cn3)CC2)cc1F", + "CC(C)OC(=O)N1CCC(Oc2ncnc3c2cnn3-c2ccc(S(C)(=O)=O)cc2F)CC1", + "CC(C)c1noc(C2CCN(c3ncnc(Nc4ccc(S(C)(=O)=O)cc4F)c3[N+](=O)[O-])CC2)n1", + "CN1CCN(CC2c3ccccc3C=Cc3ccccc32)CC1", + "CC(C)C/C(=N\\NC(=O)C1CC1c1ccccc1)c1ccccc1", + "C/C(=N\\NC(=O)Cc1cccc2ccccc12)C1CC2CCC1C2", + "CC(NC(=O)C1=CCN(Cc2ccccc2)CC1)c1ccccc1", + "COc1cc(C)c(C(=O)O[C@H]2[C@@H](OC(C)=O)[C@H](n3ccc(=O)[nH]c3=O)O[C@@H]2CO)c(OC)c1", + "CC(C)Oc1cccc(CN(C)C(=O)Cc2c[nH]c3ccccc23)c1", + "CC(=O)c1ccc2c(c1)c1cc(C(C)=O)ccc1n2CCNC(C)C", + "CC[C@]12C=CCN3CC[C@]4(C(=C(C(=O)OC)C1)Nc1ccccc14)[C@@H]32", + "CCC1=C[C@@H]2CN3CCc4c([nH]c5ccccc45)[C@@](C(=O)OC)(C2)[C@@H]13", + "Cc1[nH]c2c(ccc3ccccc32)c(=O)c1CN1CC(C)OC(C)C1", + "CCC1=CC2CN3CCc4c([nH]c5ccccc45)[C@@](C(=O)OC)(C2)[C@@H]13", + "COc1ccc(C(CNC(=O)C(C)C)c2c[nH]c3ccccc23)cc1", + "CCN1C(=O)CCc2cc(NC(=O)CCCc3ccccc3)ccc21", + "CC(C)Oc1ccc(C(=O)N2CC3(CC(c4ccccc4)C3)C2)cn1", + "Cc1nn(CC(O)COc2ccc(-c3ccccc3)cc2)c(C)c1C", + "Cc1ccc(C(=O)N2CCCN(C(=O)c3ccc(C)cc3)CC2)cc1", + "CC12CCC(C(=O)Nc3ccccc3-n3cccc3)(CC1=O)C2(C)C", + "Cc1cccc(CC(=O)Nc2ccc(C)c(N3CCCCC3=O)c2)c1", + "Cc1cc(NC(=O)CCc2ccccc2)ccc1N1CCCCC1=O", + "CCOc1ccc(CC(=O)NCc2ccc3c(c2)cc(C)n3C)cc1", + "CN(C(=O)c1cccc(NC(=O)c2ccccc2)c1)C1CCCCC1", + "CC(C)Oc1ccc2ccccc2c1CNCCOc1ccccn1", + "Cc1ccc(NC(=O)C2CC(=O)N(c3ccc(C)cc3C)C2)c(C)c1", + "CC(C)c1ccc(C(=O)Nc2ccc(C(=O)N3CCCC3)cc2)cc1", + "Cc1cccc(C(=O)N2CCCN(C(=O)c3cccc(C)c3)CC2)c1", + "CCC1=C[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@](C(=O)OC)(C2)[C@@H]13", + "COc1cc(C)c2c(c1)CCC/C2=N\\NC(=O)CSc1ccccc1C", + "O=C(NCCCc1ccccc1)N(CCc1cccs1)Cc1ccco1", + "O=C1CCCCN1c1cccc(NS(=O)(=O)c2ccc3c(c2)CCCC3)c1", + "Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCCN3C(=O)C2CC2)cc1C", + "CC(C)c1ccc(-c2csc(NC(=O)C3C4CCC(C4)C3C(=O)O)n2)cc1", + "COc1ccc(-c2ccccc2C)c(C(=O)N2C[C@H](CC(N)=O)[C@@H](O)C2)c1", + "COC(=O)c1cncc(C(=O)N2CCC(C(O)c3ccccc3C)CC2)c1", + "CCOc1ccc(-c2cn(C)nc2-c2cc(OC)c(OC)c(OC)c2)cc1", + "COC(=O)C1=CO[C@@H](C)[C@H]2CN3CC[C@]4(C(=O)Nc5ccccc54)[C@@H]3C[C@H]12", + "CC1(C)OC(C(=O)NCc2ccccc2)C(C(=O)NCc2ccccc2)O1", + "Cc1ccc(C(C)C)cc1OCC(=O)N/N=C/c1ccc2c(c1)OCCO2", + "COC(=O)C1=COC(C)C2CN3CCC4(C(=O)Nc5ccccc54)C3CC12", + "COc1cc2c(cc1OC)N1C(=O)C[C@@]34C=CC[N@+]5([O-])CC[C@H]2[C@H](CC3)[C@@]145", + "C/C=C1/C[N+](C)([O-])C2Cc3c([nH]c4ccccc34)C(=O)CC1C2C(=O)OC", + "COC(=O)CCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C)cc1", + "CCOc1ccccc1C(=O)N(CN1CCCC1=O)c1ccccc1OC", + "COc1cc(NC(=O)COc2cccc(C)c2)ccc1N1CCCCC1=O", + "C/C=C1/CN2[C@H]3Cc4c([nH]c5ccccc45)[C@]2(O)C[C@@H]1[C@@]3(CO)C(=O)OC", + "CC(C)c1cccc(S(=O)(=O)NC(=O)CCC2Cc3ccccc3NC2=O)c1", + "CCN(CC)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)c1ccc2c(c1)CCO2", + "Cc1cc(C)c(C)c(S(=O)(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)c1C", + "COc1cccc(CC(=O)N2C[C@H]3C[C@@H]2CC3NS(=O)(=O)c2ccccc2)c1", + "COc1ccccc1CCNS(=O)(=O)c1cc2c3c(c1)CCC(=O)N3CCC2", + "Cc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCCc2c[nH]c3ccccc23)cc1", + "COc1ccc(NC(=O)COc2ccc(C(=O)N3CCCC3)cc2OC)cc1", + "CC(=O)Nc1c(C)cc(C)c(CNC(=O)COc2ccc3c(c2)OCO3)c1C", + "COc1ccc(C(=O)NCCCC(=O)NC(Cc2ccccc2)C(=O)O)cc1", + "COC(=O)CCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(OC)cc1", + "COC(=O)C(Cc1ccccc1)NC(=O)CCNC(=O)c1cccc(OC)c1", + "COCCOc1ccccc1C(=O)Nc1ccc(C(=O)N2CCOCC2)cc1", + "CCCn1cc(S(=O)(=O)CC(=O)Nc2ccc(OC)cc2OC)c2ccccc21", + "CCOC(=O)c1cc(CC)sc1NC(=O)C1CC(=O)N(c2ccc(OC)cc2)C1", + "Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCCO4)CC2)cc1", + "COc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCCc2c[nH]c3ccccc23)cc1", + "Cn1cc(CNCC2(O)CCCc3ccccc32)c(-c2ccncc2)n1", + "Cc1nc2ccnn2c(C)c1C(=O)N1CCCC(c2ccccc2)CC1", + "CCC1CN(c2ccccc2)CCN1C(=O)Cc1c[nH]c2ncccc12", + "CCc1ccc(C2CNCCN2C(=O)c2nc(C)n3ccccc23)cc1", + "CC(C)(C)n1cnc(C(=O)NCC(c2ccccc2)c2ccccc2)n1", + "Cn1nc(CN(C(=O)c2cccc(C#N)c2)C2CCCC2)c2c1CCC2", + "Cn1c(C2CCCCN2C(=O)NCc2ccccc2)nc2ccccc21", + "Cc1ccn2cc(C(=O)N3CCN(c4cccc(C)c4C)CC3)nc2c1", + "Cc1nn2c(NCC3CCCO3)c3c(nc2c1-c1ccccc1)CCC3", + "Cc1nn(-c2ccccn2)c(C)c1CCNC(=O)CCc1ccccc1", + "Cc1cc(C)c2ccc(N3CCCC(COc4ccncc4)C3)nc2n1", + "Cc1nc2c([nH]1)CC(C(=O)N1CCC(C#N)(c3ccccc3)CC1)CC2", + "Cc1ccc(-c2nc(N)n(C(=O)c3ccc(C(C)(C)C)cc3)n2)cc1C", + "Cc1ccc(NC(=O)N2CC(n3c(C(C)C)nc4ccccc43)C2)cc1", + "Cc1ccn2cc(C(=O)NC3CCN(Cc4ccccc4)CC3)nc2c1", + "Cc1cc(C)n(-c2ccc(C(=O)NCc3ccc(C(C)C)cc3)cn2)n1", + "Cc1ccc(-n2cc(C(=O)NC(C)CCc3ccccc3)nn2)cc1C", + "Cc1ccn2cc(-c3ccc(NC(=O)CCC4CCCC4)cc3)nc2n1", + "Cc1nc(NC(=O)N2CC(=O)NC3CCCCC32)ccc1-c1ccccc1", + "Cc1cc(C(C)Nc2ccccc2)c2nc(N3CCOCC3)cc(=O)n2c1", + "Cc1c(C(O)c2ccccc2)c(OC(C)C)nn1-c1ncc(C2CC2)cn1", + "N#Cc1c(C2CCNCC2)cc(-c2c(O)cccc2OCC2CC2)nc1N", + "OC[C@@H]1C[C@@H](n2ccc3c(N[C@H]4CCc5ccccc54)ncnc32)C[C@@H]1O", + "Cc1ccc(NC(=O)CSc2nc(N)c3c4c(sc3n2)COC(C(C)C)C4)cc1", + "COc1ccc(CNC(=O)N2CCN(Cc3nc(-c4cccs4)cs3)CC2)cc1", + "NC(=O)NCc1ccc(C(=O)NCC2CC(=O)N(Cc3ccccc3)C2)cc1", + "CCC(=O)N1CCCN(C(=O)c2cccc(NC(=O)c3cccnc3)c2)CC1", + "COc1ccc2[nH]cc(CC(=O)N3CCN(C(=O)c4cccn4C)CC3)c2c1", + "Cc1cc(C)c2cc(C(=O)N3CCC(n4ncc(C(=O)O)c4C)CC3)[nH]c2c1", + "O=C(CCNC(=O)C1CC(=O)N(Cc2ccccc2)C1)NCc1cccnc1", + "CC1(C)C(=O)Nc2cc(C(=O)NCc3cccc(N4CCOCC4)n3)ccc21", + "COc1ccccc1C(=O)Nc1cc2c(cc1N1CCCC1)n(C)c(=O)n2C", + "CCOc1cc(CNC(=O)c2cn(-c3ccc(C)c(C)c3)nn2)ccc1OC", + "COc1ccc(-c2cc3nc4c(c(=O)n3[nH]2)CN(C(=O)CC(C)C)CC4)cc1", + "C[C@@H]1COCCN1c1cc(C2(S(C)(=O)=O)CC2)nc(-c2cccc3[nH]ccc23)n1", + "CN(CC(=O)NC1CCCC1)S(=O)(=O)c1ccc2nc(-c3ccccc3)[nH]c2c1", + "COc1cccc(NC(=O)NCCn2nc(-c3ccsc3)cc2C2CC2)c1OC", + "CCOc1ccc(NC(=O)CSc2nnc(Cc3ccc(OC)cc3)n2C)cc1", + "COc1ccc(CNC(=O)CSc2nnc(COc3ccccc3C)n2C)cc1", + "CN(C1CCN(c2nc3ccccc3c(=O)n2C)C1)S(=O)(=O)Cc1ccccc1", + "CCn1cnc(S(=O)(=O)N2CCC(C(=O)Nc3cccc4ccccc34)CC2)c1", + "O=S(=O)(c1ccc(-c2cnc(C3CCCC3)o2)s1)N1CCN(c2ccccn2)CC1", + "Cc1ccc(-c2cc(C(=O)N(C)C3CCN(C(=O)c4cc(C)oc4C)C3)[nH]n2)o1", + "Cc1ccc(C(=O)Nc2cccc(CNC(=O)N3CCOC(C(N)=O)C3)c2)cc1", + "Nc1ncnc2c1C(=O)N(c1ccc(C3CCC(CC(=O)O)CC3)cc1)CCO2", + "COc1ccc(OC)c(NC(=O)Cn2c(=O)n(C3CCCC3)c3ncccc32)c1", + "CCOC(=O)C1CCCN(C(=O)Cn2ccc3ccc(-c4nnc(C)o4)cc32)C1", + "COc1ccc(OC)c(NC(=O)CCCCCn2nnc3ccccc3c2=O)c1", + "Cc1cc(C)nc(OC2CCC(NC(=O)Cn3c(=O)oc4ccccc43)CC2)n1", + "Cn1c(=O)c2cc(C(=O)NCc3ccccc3)n(CC3CCCO3)c2n(C)c1=O", + "Cc1ccc(S(=O)(=O)N2C(=O)CCC2C(=O)N2CCN(c3ccccn3)CC2)cc1", + "CCCCN(C)S(=O)(=O)c1ccc(NC(=O)Cn2cnc3ccccc3c2=O)cc1", + "CN1C(=O)Cc2cc(S(=O)(=O)CCC(=O)N3CCN(c4ccccn4)CC3)ccc21", + "CCC(C)NC(=O)Cn1cccc(-c2nc(-c3ccc(OC)c(OC)c3)no2)c1=O", + "COc1ccc(NS(=O)(=O)c2cc(-c3[nH]ncc3C(=O)N3CCCC3)oc2C)c(C)c1", + "CCS(=O)(=O)c1ccc(Oc2cc(O[C@@H](C)CO)cc(C(=O)Nc3ccn(C)n3)c2)cn1", + "Cc1ccc(CNC(=O)c2c(C)sc3ncnc(N4CCCCC4)c23)cc1", + "O=C(Cc1cccs1)N(CCn1ccc(-c2ccncc2)n1)C1CCCC1", + "CC(C)Cc1ccc(C(C)c2nc3nccc(-c4ccnn4C)n3n2)cc1", + "C[C@H]1Cc2c(C(=O)N3CCn4c(Cc5ccccc5)nnc4C3)n[nH]c2[C@@H](C)O1", + "CCN1CCN(C(=O)c2ccc(NC(=O)c3nc(C)nc4[nH]ccc34)cc2)CC1", + "Cc1coc(-c2ccc(C)c(NC(=O)N3CCCC(c4ccnc(N)n4)C3)c2)n1", + "Cc1ccc(N2CCCC(NC(=O)c3ccc(-n4c(C)c[nH]c4=O)cc3)C2)nn1", + "COC1C2CC3CN(C(=O)Nc4c(-c5cnn(C)c5)nc5ccccn45)C1C3C2", + "Cc1nc(N2CCN(C(=O)C(C)Oc3ccccc3)CC2)cc(-n2cccn2)n1", + "COc1cccc(-c2cc(C(=O)N(C)C3CN(c4ccc(C)nn4)C3)n(C)n2)c1", + "CCc1cc(CC)n(-c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2C)n1", + "CCc1ccc(S(=O)(=O)c2cnc(N3CCN(c4ccccn4)CC3)nc2N)cc1", + "O=C(NCCc1c[nH]c2ccccc12)C1CCCN1c1nnc(N2CCCC2=O)s1", + "COc1cc(C(=O)N2CCN(C(=O)c3nc4nc(C)cc(C)n4n3)CC2)ccc1C", + "Cc1oc2ncnc(N3CCOCC3)c2c1C(=O)N1CCN(c2ccccn2)CC1", + "Cn1cc(-c2cnc(OC3CCN(C(=O)c4noc5c4CCCC5)CC3)nc2)cn1", + "COc1ccc(OC)c(Nc2nc(CC(=O)N3CCN(c4ncccn4)CC3)cs2)c1", + "COc1ccccc1-c1cc(C(=O)N2CCN(c3cc(=O)n(C)c(=O)n3C)CC2)[nH]n1", + "Cc1cc(C)n(-c2cc(N3CCN(Cc4cn5ccccc5n4)CC3)ncn2)n1", + "CN1C(=O)c2ccccc2N(C)c2nc(Nc3cnn(C4CCNCC4)c3)ncc21", + "OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)O[C@@H](c2ccc(O)cc2)[C@H](O)C3)[C@H](O)[C@@H](O)[C@@H]1O", + "O=C(c1ccc(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O)C(O)Cc1ccc(O)cc1", + "O=C(CCc1ccc(O)cc1)c1c(O)cc(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O", + "C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21CC", + "C=CCC1=CC(OC)(C(C)Cc2ccc3c(c2)OCO3)C(OC)=CC1=O", + "COc1cc(CCc2ccccc2)c(C(=O)O)c2c1CC(C(C)(C)O)O2", + "C=CCc1cc(OC)c(O)c(C(C)C(=O)c2ccc(OC)c(OC)c2)c1", + "C=CC(C)(C)c1cc2cc3c(cc2oc1=O)OC(C(C)(C)OC(C)=O)C3", + "COc1cc2c(cc1O)C(=O)[C@@H](C)[C@@H](C)[C@@H]2c1ccc(OC)c(OC)c1", + "C=CCC1=C[C@]2(OC)C(=CC1=O)O[C@H](c1ccc(OC)c(OC)c1)[C@H]2C", + "COc1cc(C[C@H]2C(=O)OC[C@@H]2Cc2ccc(OC)c(OC)c2)ccc1O", + "CC(C)CC(=O)OC(COc1c2occc2cc2ccc(=O)oc12)C(C)(C)O", + "CC(=O)O[C@H]1C[C@@H]2C(=O)O[C@H](c3ccoc3)C[C@@]2(C)[C@@H]2C[C@@H]3C[C@@H](C(=O)O3)[C@@H]12", + "COC(=O)c1cc(OC)cc(OC)c1C(=O)c1coc(CC(C)OC)c(OC)c1=O", + "COc1ccc(/C=C/c2cc(O)cc(O)c2)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O", + "Cc1ccc(C(CNC(=O)c2c(F)cccc2Cl)N2CCN(C)CC2)cc1", + "O=C(O)COCCN1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1", + "O=C(O)CCCN1CCC(O[C@@H](c2ccc(Cl)cc2)c2ccccn2)CC1", + "O=C(O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1", + "CN1c2ccccc2C(NCCCCCCC(=O)O)c2ccc(Cl)cc2S1(=O)=O", + "COc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)NCCc2ccccc2)CC1", + "O=C(COc1ccc(S(=O)(=O)NCc2ccccc2)cc1Cl)N1CCCCCC1", + "COc1ccc(C)cc1NC(=O)CC1CCCCN1S(=O)(=O)c1ccc(Cl)cc1", + "Cc1ccccc1CSCCNC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1", + "CN1CCC(N2CCC(NC(=O)Cc3coc(-c4ccc(Cl)cc4)n3)CC2)C1=O", + "Nc1cc(C(F)F)c(-c2nc(N3[C@@H]4CC[C@H]3COC4)nc(N3[C@@H]4CC[C@H]3COC4)n2)cn1", + "COc1ccccc1NC(=O)CN1CCCC(N(C)c2ncccc2C(F)(F)F)C1", + "Cc1nc2ccccc2c(=O)n1CC1CCN(C2CCN(CC(F)(F)F)C2=O)CC1", + "CCC(=O)N1CC[C@H](Nc2ncnc3c2CN(c2cnc(OC)c(C(F)(F)F)c2)CC3)C1", + "CCCN1CCCc2cc(CCNC(=O)c3ccccc3F)ccc21", + "Cc1cc(C)c(S(=O)(=O)N2CCCC(C(=O)Nc3ccccc3F)C2)c(C)c1", + "Cc1[nH]nc(-c2c(C)sc(C)c2S(=O)(=O)N2CCN(c3ccccc3F)CC2)c1C", + "COc1ccc(-c2ncnc(N3CC(N(C)C(=O)C4CCCCO4)C3)c2F)cc1", + "Cc1ncnc(N2CCN(C(=O)COc3cccc4c3OC(C)(C)C4)CC2)c1F", + "COc1cn(CC(=O)Nc2cccc(F)c2)c(CN2CCN(C(C)=O)CC2)cc1=O", + "COc1ccc(F)cc1S(=O)(=O)N1CCC(COc2ccc3nc(C)c(C)n3n2)CC1", + "O=C(CSc1ccc(F)cc1)NC1CCN(c2cc3c(nn2)CCCC3)CC1", + "CCc1ncnc(N(C)CC2CCN(c3ncnc4ccccc34)CC2)c1F", + "CCn1nc(C)c(S(=O)(=O)N(C)C2CN(c3ccc(-c4ccc(F)cc4)nn3)C2)c1C", + "CN(C/C=C/C#CC(C)(C)C)Cc1cccc2ccccc12", + "CN(C)CCC=C1c2ccccc2C(C)(C)c2ccccc21", + "Cc1ccc2c(c1)c1c(n2CCc2ccc(C)nc2)CCN(C)C1", + "CC(=O)NCCc1nc2ccccc2n1Cc1c(C)cc(C)cc1C", + "CC(C)Cn1c(C(C)NC(=O)Cc2ccccc2)nc2ccccc21", + "CC(C)C(=O)NCCc1nc2ccccc2n1C(C)c1ccccc1", + "Cc1ccnc2ccc(C(=O)N3CC(N4CC5CCCC5C4)C3)cc12", + "C/C(=N\\NC(=O)c1ccccc1C)c1ccc(N2CCCCC2)cc1", + "Cc1cc(C(=O)N2CCC(Cc3ccccc3)CC2)nc(C2CC2)n1", + "c1ccc(OCCn2c(CN3CCCCC3)nc3ccccc32)cc1", + "O=C(c1cccc(OCc2cccnc2)c1)N1CC[C@@H]2CNC[C@@H]2CC1", + "Cc1cccc2c(CCN3C(=O)C4CC5CCCCC5N4C3=O)c[nH]c12", + "Cc1ccc(Cc2ccccn2)cc1NC(=O)N1CCOC2(CCC2)C1", + "O=C(CN1CCCCCCC1=O)NC(c1ccccc1)c1ccccn1", + "CNC(=O)c1ccc(Oc2ccc3c(c2)CCN(C2CCC2)CC3)nc1", + "Cc1nc2cc(C(=O)NC(C)C3CCCCO3)ccc2n1Cc1ccsc1", + "OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1", + "Cc1nn(CCNC(=O)c2ccc(OC(C)C)cc2)c(C)c1-c1cccs1", + "CCOC(=O)c1ccc(NC(=S)N2CCN(Cc3ccccc3)CC2)cc1", + "COc1ccc(CCC(=O)NCCn2nc(C)c(-c3cccs3)c2C)cc1", + "COc1ccc(SCC(=O)N(CCN(C)C)c2nc3c(C)cccc3s2)cc1", + "CCc1ccc2nc(N(CCCN3CCOCC3)C(=O)c3cccs3)sc2c1", + "O=C(Nc1sc2c(c1C(=O)NC1CCC(O)CC1)CCCC2)c1cccnc1", + "CN=S1(=O)CCCC2(CCCN2C(=O)c2cccc(Oc3ccccn3)c2)C1", + "[O-][S+]1c2ccccc2N=C(N2CCN(CCOCCO)CC2)c2ccccc21", + "COc1ccc(CCS(=O)(=O)NCCc2ccc(-c3ccnn3C)cc2)cc1", + "Cc1nn(CCNS(=O)(=O)c2ccc3c(c2)CCCC3)c(C)c1-c1ccco1", + "COc1cc(C)c(C)cc1S(=O)(=O)NCCc1ccc(-c2ccnn2C)cc1", + "COc1ccc(CC(=O)NCCn2nc(C)c(-c3ccsc3)c2C)cc1OC", + "CCc1ccc(S(=O)(=O)N2CCCC(Cc3nc(-c4ccccc4C)no3)C2)s1", + "O=C(C1CC1)N1CCc2sc(S(=O)(=O)N3CCN(c4ccccc4)CC3)cc2C1", + "Cc1nc(-c2ccccc2)oc1C(=O)N1CCCCC1C(=O)N1CCOCC1", + "COc1ccccc1CN(CCO)C(=O)c1ccc2c(c1)NC(=O)C(C)N2C", + "CCCc1nc(C)cc(N2C[C@@H]3c4cccc(OC)c4OC[C@]3(C(=O)O)C2)n1", + "COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)c2cccc(OC)c2)c1", + "CCCC(=O)Nc1ccc2c(c1)CN(C(=O)c1ccco1)C(C(=O)N(C)C)C2", + "COc1ccc(NC(=O)NCC2CC(=O)N(c3ccc(C)cc3)C2)cc1OC", + "CCc1ccccc1NC(=O)NC1CC(=O)N(c2ccc(OC)c(OC)c2)C1", + "CCCc1cc(=O)oc2cc(OC(C)C(=O)NCCCn3ccnc3)ccc12", + "CCCc1cnc2c(c1SCc1cc(OC)cc(OC)c1)c(=O)n(C)c(=O)n2C", + "CCCN1C(=O)c2cc(S(=O)(=O)N3CCCCC3C)ccc2Oc2cccnc21", + "Cc1ccc(S(=O)(=O)N(C)c2c(C)ccc(S(=O)(=O)n3nc(C)cc3C)c2C)cc1", + "CN(C)C(=O)c1csc(S(=O)(=O)N2CCC(C(=O)N3CCc4ccccc43)CC2)c1", + "CCOc1ccc(-n2c(SCC(=O)NCC3CCCO3)nc3c(c2=O)SCC3)cc1", + "CCOC(=O)C1CCN(C(=O)c2nn(-c3ccc(C)cc3)c(=O)cc2OC)CC1", + "COc1cccc(NC(=O)Nc2ccc3c(c2)N(C)C(=O)C(C)(C)CO3)c1OC", + "CCOC(=O)c1c(NC(=O)CN2CCN(C(=O)c3ccco3)CC2)sc2c1CCC2", + "CC(C(=O)Nc1ccccc1C(=O)N1CCOCC1)N(c1ccccc1)S(C)(=O)=O", + "COc1cc(NC(=O)N2C[C@H]3C[C@@H]2CC3NS(=O)(=O)c2ccccc2)cc(OC)c1", + "CCOC(=O)c1cc(S(=O)(=O)N2CCCC2C(=O)N2CCc3ccccc32)cn1C", + "COc1ccc(N2CCCCS2(=O)=O)cc1S(=O)(=O)NCCc1c[nH]c2ccccc12", + "COc1ccc(N(C(C)C(=O)N/N=C/c2ccc(OC3CSC3)cc2)S(C)(=O)=O)cc1", + "CCC1Oc2ccc(S(=O)(=O)N3CCC(C(=O)NCc4ccco4)CC3)cc2NC1=O", + "CC(C)(C)c1nc2ccccc2n1C1CN(c2ccnc(C3CC3)n2)C1", + "Cc1cc(N2CC3CN(Cc4ccccc4)CC3C2)n2nc(C)cc2n1", + "Cc1nn(-c2ccccc2)c(C)c1CN1CCN(c2ccccn2)CC1", + "Cc1nc2c(c(N3CC(n4c(C(C)C)nc5ccccc54)C3)n1)CCC2", + "Cc1nc(C2CC2)nc(N2CCN(Cc3ccc(C#N)cc3)CC2)c1C", + "Cn1cc(C(=O)Nc2cnn(Cc3ccccc3)c2)c(C2CCCCC2)n1", + "CCc1c(C(=O)NC2CCCc3nn(C)cc32)cnn1Cc1ccccc1", + "Cc1nc2ncnn2c(C)c1CCC(=O)N1CC(C)(C)C1c1ccccc1", + "O=C(Nc1ccc2[nH]ncc2c1)C1CCn2c(cnc2C2CCCCC2)C1", + "Cc1cc(C)cc(-n2nc(C(=O)N3CCCCC3c3cn[nH]c3)cc2C)c1", + "CCN(CC)C(=O)c1ccc(NCc2ccc(-n3cncn3)c(C)c2)cc1", + "c1ccc(-n2nnnc2Oc2cccc(CNC3CCCCCC3)c2)cc1", + "Cc1cc(CC(=O)N[C@@H]2CC(Cn3ccnc3-c3ccccc3)C[C@H]2O)n[nH]1", + "C[C@H]1Cc2c(C(=O)N3CCC(c4c[nH]c5ncccc45)CC3)n[nH]c2[C@@H](C)O1", + "CC(=O)N1CCN(Cc2cn(CCOc3cccc4ccccc34)nn2)CC1", + "CN(C)c1cc(CNC(=O)c2ccc3c(c2)[nH]c(=O)n3C2CCCC2)ccn1", + "C[C@@H]1CN(c2cc(-c3n[nH]c4ccc(OC5(C)CC5)cc34)ncn2)C[C@H](C)O1", + "CCOc1ncccc1C(=O)N1CC2CN(c3ccc(C4CC4)nn3)CC2C1", + "CC(=O)c1ccc(N2CCN(C(=O)c3cc(N4CCCC4)ncn3)CC2)cc1", + "CCCOc1cn(-c2ccccc2)nc1C(=O)NC1CCN(c2nccs2)CC1", + "Cc1ccc(-n2nc(C)c(S(=O)(=O)N3CCN(c4ccccn4)CC3)c2C)cc1", + "CCc1ccc(-c2ccc(-n3nc(C)c(S(=O)(=O)N4CCCC4)c3C)nn2)cc1", + "COc1ccccc1N1CC(C(=O)NC2CCCN(c3ncccn3)C2)CC1=O", + "Cn1cnc2c1c(=O)n(CC(=O)N1CCCCC1Cc1ccccc1)c(=O)n2C", + "Cc1cn2nc(OCC3CCN(C(=O)c4noc5c4CCCC5)CC3)ccc2n1", + "Cc1c(CCC(=O)NCC2CCCO2)c(=O)n2nc(-c3ccccc3)nc2n1C", + "CCCc1cc(=O)nc(-n2nc(C)cc2NC(=O)CCc2ccc(OC)cc2)[nH]1", + "O=C(Cn1c(=O)n(-c2ccccc2)c2ncccc21)NCCCN1CCOCC1", + "Cc1ccc(-n2c(=O)[nH]c3c(C(=O)NCCN4CCOCC4)cn(C)c3c2=O)cc1", + "COc1ccc2cc(C(=O)NC3CCN(c4cn(C)c(=O)n(C)c4=O)CC3)[nH]c2c1", + "COc1ccc(NC(=O)Cn2c(-n3nc(C)cc3C)nc(C)c(C)c2=O)c(OC)c1", + "NS(=O)(=O)OC[C@@H]1C[C@@H](n2ccc3c(N[C@H]4CCc5ccccc54)ncnc32)C[C@@H]1O", + "COc1cnc(OC2CCN(C(=O)CC3CSc4nc5c(c(=O)n43)CCC5)CC2)nc1", + "Cc1oc(-c2[nH]ncc2C(=O)N(C)C)cc1S(=O)(=O)N1CCN(c2ccccc2)CC1", + "CCOC(=O)N1CCN(C(=O)CSc2nc3c([nH]c4ccccc43)c(=O)n2CC)CC1", + "Cc1cc(Nc2cc(N3CCN(C)CC3)nc(/C=C/c3ccccc3)n2)n[nH]1", + "C(=N/Nc1cc(N2CCCC2)nc(N2CCCC2)n1)\\c1c[nH]c2ccccc12", + "Cc1ccccc1Nc1nc(Nc2ccccc2C)nc(N2CCNCC2)n1", + "c1ccc(CN2CCN(c3nc(N4CCOCC4)c4nccnc4n3)CC2)cc1", + "Cc1nnc2ccc(N3CC4CN(C(=O)c5ccc(OC(C)C)nc5)CC4C3)nn12", + "CCn1ncc2c(NC3CCOCC3)c(-c3nnc(Cc4sc(C)nc4C)o3)cnc21", + "COCCn1cnc2c(N3CCN(c4nc5c(OC)ccc(C)c5s4)CC3)ncnc21", + "COc1ccc(CNC(=O)N2CC3CN(c4ccc5nncn5n4)CC3C2)cc1OC", + "COc1cccc(NC(=O)N2CCN(Cc3nnnn3-c3ccccc3)CC2)c1OC", + "CCCc1nnc(NC(=O)C(CC)Sc2nnc3c4ccccc4n(CCC)c3n2)s1", + "CN1C2CCC1CC(OC(c1ccccc1)c1ccccc1)C2", + "CN1[C@@H]2CC[C@H]1CC(OC(c1ccccc1)c1ccccc1)C2", + "CC(NC(=O)CCc1ccccc1)c1ccc2c(c1)CCCC2", + "CC(C(=O)NC1CCCCC1)(c1ccccc1)c1ccccc1", + "CC(O)(CCc1ccccc1)C(=O)NC1CCCOc2ccccc21", + "OCCN(CC#CCC(O)(c1ccccc1)c1ccccc1)CCO", + "CCCc1cc2c(cc1NC(=O)c1ccc(C(C)(C)C)cc1)OCO2", + "Cc1cc(C)c(-c2c(O)c3c(n(C)c2=O)CC(C)(C)CC3=O)c(C)c1", + "COC(=O)c1ccc(C(=O)CC(Nc2ccc(C)cc2)C(C)C)cc1", + "CC1CCN(C(=O)c2cccc(OCCOc3ccccc3)c2)CC1", + "CCC(NC(=O)c1ccc(OCC2CCCO2)cc1)c1ccccc1", + "CC(C)(C)C(=O)CC(NC(=O)OCc1ccccc1)c1ccccc1", + "COc1cc2c(cc1OC)[C@@H]1Cc3ccc(OC)c(OC)c3CN1CC2", + "COc1cc2c(cc1OC)C1Cc3ccc(OC)c(OC)c3CN1CC2", + "CCCOc1ccc(C(=O)NCC2OCCc3ccccc32)cc1OC", + "COc1cc2c(cc1OC)-c1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3", + "COc1cc2c(cc1OC)[C@H]1Cc3ccc(OC)c(OC)c3CN1CC2", + "CCc1cccc(CC)c1NC(=O)COC(=O)C1C2CC3OC(=O)C1C3C2", + "CCCCCOC(=O)c1ccc(NC(=O)C2C3CC4OC(=O)C2C4C3)cc1", + "CC(C)(C)Oc1ccc(C[C@H](NC(=O)OCc2ccccc2)C(=O)O)cc1", + "COc1cc2c(cc1OC)[C@@H]1Cc3ccc(OC)c(OC)c3C[N@@+]1([O-])CC2", + "CN[C@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(OC)c(=O)cc21", + "CC(=O)NC1C(Oc2cccc3ccccc23)OC2COC(C)(C)OC2C1O", + "COc1cc(C(=O)Nc2ccc(C(=O)OCC(C)C)cc2)cc(OC)c1OC", + "CCCCc1cc(=O)oc2c(C)c(OCC(=O)N[C@@H](CCC(=O)O)C(=O)O)ccc12", + "CN1CCCC(OC2c3ccccc3CSc3ccccc32)CC1", + "Cc1ccc2c(c1)C(OC1CCN(C)CC1)c1ccccc1CS2", + "Fc1ccccc1COc1ccc(Br)cc1CNCCCN1CCOCC1", + "CC(C)(C)OC(=O)Nc1cc(Br)c(NC[C@@H](O)COCc2ccccc2)cc1F", + "Cc1nc(N2CCC3(CC2)CO[C@@H](C)[C@H]3N)c(CO)nc1-c1cccc(Cl)c1Cl", + "Cc1ccc(CNC(=O)CCC2CCCN(C(=O)Nc3ccc(Cl)cc3)C2)o1", + "OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1", + "Cc1nn(-c2ccc(Cl)cc2)c(NC(=O)C(C)Cc2c(C)nn(C)c2C)c1C", + "CC(=O)N1CCN(CC#CCOC2CCN(c3ncc(C#N)cc3Cl)CC2)CC1", + "Cn1nc2c(c1NC(=O)CCCC(=O)N1CCN(c3cccc(Cl)c3)CC1)CSC2", + "O=C(NCCCN1CCCC1=O)c1csc(N2CCN(c3ccc(Cl)cc3)CC2)n1", + "CN1CCC[C@@H]1CCO[C@](C)(c1ccccc1)c1ccc(Cl)cc1", + "CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(O)C(=O)C2=CN1CCO", + "Cn1ccnc1[C@@H]1CN(CCCc2c(F)cccc2F)C[C@H]1NC(=O)C1CC1", + "CC(C)n1ncc2cnc(Nc3cc(C4CCNC4)nc(N4CCC(F)(F)C4)n3)cc21", + "O=C(c1ccccc1OC(F)(F)F)N1CCCN(C2CCN(CC3CC3)C2=O)CC1", + "FC(F)(F)c1cccc(N2CCN(C3CCN(Cc4cccs4)CC3)CC2)c1", + "Cc1nc(N2CCOCC2)cc(N2CCN(Cc3ccc(OC(F)(F)F)cc3)CC2)n1", + "Cn1c(CCNC(=O)C23CC4CC(CC(C4)C2)C3)nc2ccc(F)cc21", + "COc1ccccc1C(=O)NC(C)c1cc(F)ccc1N1CCN(C)CC1", + "COCc1cc(N2CCCC(C(=O)NCC3CC3)C2)c2cc(F)ccc2n1", + "COc1ccccc1C(=O)NCC(c1ccc(F)cc1)N1CCN(C)CC1", + "COc1ccc(-c2nc(C)c(C(=O)N(C)C3CCC(NC(C)=O)CC3)s2)c(F)c1", + "CCN(CC)C(=O)c1ccc(S(=O)(=O)Nc2cc(F)cc(N3CCOCC3)c2)cc1", + "CC(=O)NC(Cc1c[nH]c2cc(F)ccc12)C(=O)Nc1cc(CC(C)(C)C)[nH]n1", + "CN1CCCC(C(=O)N2CCN(c3nc(-c4ccccc4)c(F)c(=O)[nH]3)CC2)C1", + "CC(C)(C)OC(=O)NC1CCN(C(c2cccc(F)c2)c2sc3ncnn3c2O)CC1", + "CC(C1CC1)N(Cc1ccccc1)C(=O)CC(N)c1ccccc1", + "Cc1ccc(C(=O)NCCc2ccc3c(c2)CCCN3C)cc1C", + "Cc1ccc(NCC(O)Cn2c(C)c(C)c3ccccc32)cc1C", + "Cc1ccc(C(=O)Nc2ccc(CN3CCCCC3)cc2)cc1C", + "Cc1ccccc1CCC(=O)NCC1CCCN1c1ccccc1", + "c1ccc(COc2ccccc2CNC2CN3CCC2CC3)cc1", + "CCc1ccc(CC(C)(C)/C=N/NC(=O)Cc2ccccc2)cc1", + "Cc1cc(C)cc(C(=O)NC2CCN(Cc3ccccc3)CC2)c1", + "Cc1cccc(C(CNC(=O)c2sccc2C2CC2)N2CCOCC2)c1", + "Cc1ccc(Cc2nc(C(=O)NC3CCOC4(CCCC4)C3)cs2)cc1", + "Cc1ccc(Cn2cccc(NC(=O)CC3(O)CCCCC3)c2=O)cc1", + "COC(=O)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O", + "COC(=O)[C@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@H]2CC[C@@H]1O", + "CC[C@]12CCCN3CCc4c(n(c5ccccc45)[C@@](O)(C(=O)OC)C1)[C@@H]32", + "COC(=O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC21", + "COC(=O)C1=C2Nc3ccccc3C23CCN2CCCC(C(C)O)(C1)C23", + "COCCCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C)cc1", + "CCOC(=O)C1CCN(C(=O)Cc2cccn2-c2ccc(C)cc2)CC1", + "COc1ccccc1CC(=O)N1CCCC(COc2cccc(C)n2)C1", + "CS(=O)(=O)N(CC(=O)NC1CCCCC1)c1ccc2c3c(cccc13)CC2", + "CCOC(=O)c1c(NC(=S)NCc2ccccc2)sc2c1CC(C)(CC)OC2", + "Cc1cc2occ(C(=O)NC3CC(N(CC(=O)O)CC4CC4)C3)c2cc1C", + "Cc1ccccc1CC(C)(C)NCC(O)c1ccc(O)c2c1OCC(=O)N2", + "O=C(C1CCCC1)N1CCN(C(=O)C2CC2c2ccc3c(c2)OCO3)CC1", + "C[C@H]1C[C@H](NC(=O)NCC2(c3ccccc3)CCOCC2)c2ccsc2S1(=O)=O", + "CC(=O)N1CCc2ccc(S(=O)(=O)N3CCOCC3c3ccc(C)o3)cc2CC1", + "COc1ccccc1C(CNS(=O)(=O)c1ccc2c(c1)OCO2)N1CCCCC1", + "O=S(=O)(CCc1ccccc1)NCC(c1ccc2c(c1)OCO2)N1CCOCC1", + "COc1cccc(N2CCN(S(=O)(=O)CCCOc3ccc4c(c3)OCO4)CC2)c1", + "COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1", + "CSc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2", + "CCn1c(CN2CCN(Cc3ccccc3)CC2)nc2ccccc21", + "Cc1ccc(CC(=O)N2CCN(CC(=O)Nc3nc4c(s3)CCC4)CC2)cc1", + "CC(C)(/C=N/NC(=O)CSc1ccc2ccccc2n1)CN1CCCCC1=O", + "CC(=O)N(CC(C)C)c1nc(C)c(C(=O)NCCc2c[nH]c3ccccc23)s1", + "NC(=O)NCC1CCCN(C(=O)NCc2ccccc2Oc2ccccc2)C1", + "COc1cccc(C(=O)NCC(=O)NCC2CCN(c3ccncc3)CC2)c1", + "O=C(Cn1c(=O)ccn(Cc2ccccc2)c1=O)N1CCC(N2CCCC2)C1", + "COCCn1ccc2c(C(=O)N[C@@H]3CC(Cn4cccn4)C[C@H]3O)cccc21", + "CCOc1noc2cc(OCCC3CCN(c4ccc(C)nn4)CC3)ccc12", + "CCCCN(C)C(=O)Cn1c(CN(C)C(=O)c2ccco2)nc2ccccc21", + "CCOc1ccccc1NC(=O)Cn1nc(C2CC2)cc1C(=O)N1CCCC1", + "Cc1ccc(N2CC(N(C)C(=O)COc3cccc4c3OC(C)(C)C4)C2)nn1", + "COc1cnc(OC2CCN(CC(=O)N3CCCc4ccccc43)CC2)nc1", + "COc1ccc(CC(=O)N2CC3CN(c4nccc(C)n4)CC3C2)cc1OC", + "Cc1ccc(C)c(Cn2nc3c(S(=O)(=O)N4CCCCCC4)cccn3c2=O)c1", + "O=C(CSc1nc(=O)n(Cc2ccncc2)c2c1CCCC2)NCC1CCCO1", + "Cc1ccc(C)c(Cn2nc(C3CCN(S(C)(=O)=O)CC3)n(-c3cccs3)c2=O)c1", + "COc1cccc(C(=O)NCC(=O)N2CCCCC2c2nnc(C3CCC3)o2)c1", + "COc1cccc(OC)c1C(=O)NCc1cccnc1N1CCC(C(N)=O)CC1", + "COC(=O)c1ccc(N2CCN(C(=O)c3cn[nH]c3C3CCCO3)C(C)C2)cc1", + "Cn1cc([C@H]2[C@H](CNC(=O)c3cccc(C(=O)O)c3)CC(=O)N2C(C)(C)C)cn1", + "CCOc1ncccc1C(=O)N1CCN(C(=O)c2cccnc2OCC)C(C)C1", + "CC(=O)Nc1cnn(C2CCN(C(=O)COc3cccc4c3OC(C)(C)C4)C2)c1", + "COc1ccc(CNC(=O)NCC(c2ccco2)n2nc(C)cc2C)cc1OC", + "COc1cc(C(C)=O)ccc1OCC(=O)Nc1cc(N2CCC(C)CC2)ncn1", + "CCCCCOC(=O)CSc1nc2c(c(=O)n(Cc3ccccc3)c(=O)n2C)n1C", + "CN(C)S(=O)(=O)c1ccc(C(=O)N2CCC(n3nc(C4CC4)ccc3=O)CC2)cc1", + "c1ccc2c(c1)ncn2CC1CCCN1c1cc(N2CCCCC2)ncn1", + "Cc1cc(C)n(-c2cc(N3CCN(C(C)c4ccccc4)CC3)ncn2)n1", + "Cc1nc(NCCNC(=O)CCCc2ccccc2)cc(-n2ccnc2C)n1", + "O=C(CCC(=O)N1CCC(c2ccccc2)=N1)N1CCCC(Cn2ccnn2)C1", + "Cn1cc(CNCC2CCN(c3ncc(C(=O)NO)cn3)CC2)c2ccccc21", + "CCCCOc1ccc(C(=O)NCCNc2cc(-n3ccnc3C)ncn2)cc1", + "CCOc1nn(CC)cc1-c1nnc(SCC(=O)N2CCc3ccccc32)n1CC", + "CN(CCNc1ccc2ncc(-c3ccc(C(N)=O)cc3)n2n1)C(=O)OC(C)(C)C", + "Cc1[nH]c2ccccc2c1C[C@H](NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](C)C(=O)O", + "CC(C)(C)n1ncc2c(=O)n(CCC(=O)N3CCN(C(=O)c4ccco4)CC3)cnc21", + "Cc1nc(C(=O)NC2CCN(c3nccs3)CC2)nn1-c1ccccc1C(C)C", + "CC1c2nnc(C3CCCC3)n2CCN1C(=O)Nc1ccn(Cc2ccncc2)n1", + "CSc1ccccc1Nc1nc(N2CCNCC2)nc2c(NCC3CC3)ncnc12", + "Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C(C)(C)OC1OC(CO)C(O)C(O)C1O)C3", + "Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3", + "COc1cc2ccc(=O)oc2cc1O[C@@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O", + "COc1cc2ccc(=O)oc2cc1O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O", + "O=c1ccc2c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c(OC3OC(CO)C(O)C(O)C3O)c2o1", + "C#C[C@]1(O)C=C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CC", + "C=CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21C", + "COc1cc(C)c(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)c(C)c1C", + "Cc1cc(N2CCN(C)CC2)nc(N2CCN(C(=O)c3ccc(Br)cc3)CC2)n1", + "CN1CCN(CC#CCOC2CCN(C(=O)c3c(F)cccc3Cl)CC2)CC1", + "OCCOCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1", + "CN1CC2(CC3CCC(C2)N3C(=O)C(C)(C)Oc2ccc(Cl)cc2)OCC1=O", + "CCSc1ncc(Cl)c(C(=O)NC(CC(C)C)C(=O)NCc2ccc(C)cc2)n1", + "CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)NCc2ccc(C)cc2)n1", + "CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2ccc(C)cc2C)n1", + "CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2ccc(CC)cc2)n1", + "CCOc1ccc(NC(=O)C(CC(C)C)NC(=O)c2nc(SCC)ncc2Cl)cc1", + "Cc1[nH]c(C(=O)N2CCN(c3cccc(Cl)c3)CC2)c(C)c1S(=O)(=O)N1CCOCC1", + "CC[C@H](C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)[C@](C)(O)[C@H](OC(C)=O)[C@H]2CO1", + "CC(=O)N1CCN(CC#CCOC2CCN(c3cccc(C(F)(F)F)n3)CC2)CC1", + "COc1ccc(OC)c(-c2cc(C(=O)NCC3CCN(CC(F)(F)F)CC3)n(C)n2)c1", + "O=C(c1ccc(F)cc1)N1CCCC(C(=O)N2CCOC3CCCCC32)C1", + "CC(C)S(=O)(=O)c1ccc(CC(=O)NCC2CCN(c3ncc(F)cn3)CC2)cc1", + "CC(C)(C)N1CCC(c2ccccc2)(c2ccccc2)CC1", + "CCn1c2ccccc2c2cc(CNCC3CCNCC3)ccc21", + "COc1ccccc1N1CCC(CNC(=O)c2cc3c([nH]2)CCCC3)C1", + "CCC(CC)(CO)CNc1ncccc1C(=O)N1CCc2ccccc21", + "COc1ccc(C)cc1CN(C)C(=O)NCC1(c2ccccn2)CCC1", + "Cc1ccc(C)c(OCCNC2CCN(C(=O)c3ccncc3)CC2)c1", + "Cc1ccc(NC(=O)CCCCCCC(=O)Nc2ccccc2N)cc1", + "Cc1cc(N2CCOCC2)nc2ccc(NC(=O)C3CCCCC3)cc12", + "COc1cc2nccc(N3CC(N4CC5CCCC5C4)C3)c2cc1OC", + "CN(C)CC1CN(C(=O)c2ccc3ccccc3n2)CC12CCOCC2", + "CCOC(=O)c1sc(-c2ccc(C)cc2)cc1NC(=S)N1CCCN(C)CC1", + "O=C(NCc1noc2c1CCCC2)N1CCOC(CCc2ccccc2)C1", + "CCc1cccc2c(CC(=O)N3CCC4(CC3)NC(=O)C(CC)O4)c[nH]c12", + "Cc1ccc(C)c(OCC(=O)N2CC[C@H]3CC[C@]32c2nnc(C(C)C)o2)c1", + "CC(NC(=O)C1CCC1)C(=O)N1CCOCC1Cc1c[nH]c2ccccc12", + "Cc1occc1C(=O)NC1CCN(C(=O)C(c2ccccc2)N(C)C)CC1", + "CCOC(=O)c1ccc(OCCC2CCN(c3ccc(C)nn3)CC2)cc1", + "CC1CCCC(=O)N1c1ccc(N2CCC=C(N3CCOCC3)C2=O)cc1", + "CN(C)C(=O)c1cccc(CCNC2CCCc3ccc(S(N)(=O)=O)cc32)c1", + "Cc1cccc(CCN2CCC(C(=O)c3ccc(NS(C)(=O)=O)cc3)CC2)n1", + "Cc1cccc(N(CC(=O)N/N=C/c2ccc(C)c(C)c2C)S(C)(=O)=O)c1C", + "CNC(=O)C[C@@H]1CN(C(=O)NCCc2ccc(OC)c3ccccc23)C[C@H]1O", + "Cc1ccc2c(c1)C(=O)N(CC(=O)N(CCC1CCCCC1)CC(N)=O)C2=O", + "CCOc1ccccc1NC(=O)CN1CCC(NC(=O)c2ccoc2C)CC1", + "CCS(=O)(=O)N(C)C1CCN(C(=O)c2nc(-c3ccccc3)oc2C2CC2)CC1", + "CCS(=O)(=O)N1CCC(NC(=O)NCc2cccc(Oc3ccccc3)c2)CC1", + "CC1CN(CCNC(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3)c2)CCO1", + "CC(C)Oc1ccc(C(=O)Nc2nc3c(s2)CN(C(=O)OC(C)(C)C)CC3)cc1", + "CCCS(=O)(=O)N1CCc2ccc(NC(=O)NCCOc3ccccc3)cc2C1", + "CCCS(=O)(=O)N1CCCc2cc(NC(=O)Nc3ccccc3OCC)ccc21", + "COc1ccc(-c2c(C)noc2NC(C)=O)cc1S(=O)(=O)NCCC1=CCCCC1", + "CC(C)OCc1ccc(C(=O)N2CCC(N3c4ccccc4N(C)S3(=O)=O)CC2)o1", + "COc1ccc(N2CCCCS2(=O)=O)cc1S(=O)(=O)N1CCN(c2ccccc2)CC1", + "CCOc1ccc(S(=O)(=O)C2CS(=O)(=O)CC2N2CCN(c3ccccn3)CC2)cc1", + "COc1ccc(NC(=O)Cn2cc(OC)c(=O)cc2CN2CCOCC2)cc1OC", + "CCOc1ccc(N(C)C(=O)C2CCCN2S(=O)(=O)c2cc(C(=O)OC)n(C)c2)cc1", + "CCOc1cc(C(=O)Nc2ccc3c(c2)N(C)S(=O)(=O)N3C)cc(OCC)c1OCC", + "CCOC(=O)OC(C)OC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1(C)C", + "CC(C)N(CCCNC(=O)c1cc2sccc2n1C)Cc1ccccc1", + "CC(C)c1ccc2c(c1)C(N1CCN(C)CC1)Cc1cccnc1S2", + "NCCCCN(Cc1nc2ccccc2[nH]1)[C@H]1CCCc2cccnc21", + "Cc1c(C)n(CCc2ccccc2)c2ncnc(N3CCN(C)CC3)c12", + "CCc1cc(N2CCC(C(=O)N3CCCC3)CC2)nc(-c2ccccn2)n1", + "C=CCCC(NC(=O)N1CCN(c2nccnc2C)CC1)c1ccccc1", + "CCOc1ccc(-n2nnc(-c3nc(C)c(C(=O)NCCC(C)C)s3)c2C)cc1", + "CCn1nc(C)c2nc(SCC(=O)NC3CCCCC3)n(Cc3cccs3)c(=O)c21", + "COCCCNC(=O)CSc1nnc(-c2c[nH]c3ccccc23)n1CC1CCCO1", + "Cc1c[nH]c(=O)n1-c1ccc(C(=O)N2CCN(CC(=O)N3CCOCC3)CC2)cc1", + "Cn1nc(C2CCN(CC(=O)NCc3ccc4c(c3)OCO4)CC2)n(C2CC2)c1=O", + "Cc1cnc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)cn1", + "COc1ccc(OC)c2sc(N(CCCN3CCOCC3)C(=O)c3ccn(C)n3)nc12", + "Cc1n[nH]c(C)c1Cc1sc2c(c1C(=O)N1C[C@H](O)CO1)c(=O)n(C)c(=O)n2CC(C)C", + "COCC1=C(C(=O)OC(C)OC(=O)OC(C)C)N2C(=O)[C@@H](NC(=O)/C(=N\\OC)c3csc(N)n3)[C@H]2SC1", + "Cn1ncc2c(N3CCCCC3)nc(N3CCN(c4ccccc4)CC3)nc21", + "Cc1cc(C)cc(C(C)NC(=O)N2CCN(c3ncnc4c3cnn4C)CC2)c1", + "c1nc2nc(Nc3ccc(N4CCOCC4)cc3)nc(NC3CCCCC3)c2[nH]1", + "Cc1nc(N2CCC(COc3cc(C4CCC4)ncn3)CC2)c2cnn(C)c2n1", + "CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OC[C@H]3CCCNC3)c21", + "CC(C)n1nnc2cc(S(=O)(=O)N(C)CC(=O)N3CCN(c4ccccn4)CC3)ccc21", + "OC(CCCN1CCCCC1)(c1ccccc1)c1ccccc1", + "CC(COc1ccccc1Cc1ccccc1)N1CCCCC1", + "Cc1cc(C)cc(C(O)(c2cc(C)cc(C)c2)[C@@H]2CCCN2)c1", + "CC1C(c2ccccc2)N(C)C(c2ccccc2)C(C)C1(C)O", + "CC(C)C(NC(=O)C(c1ccccc1)C(C)C)c1ccccc1", + "CC(C)Cc1ccc(C(C)C(=O)NC(C)c2ccccc2)cc1", + "CCc1ccccc1OC[C@@H](O)CN[C@H]1CCCc2ccccc21", + "CC(C(O)c1ccc(O)cc1)N1CCC(Cc2ccccc2)CC1", + "OC(COc1ccccc1-c1ccccc1)CN1CCCCCC1", + "Cc1ccc(C(NC2CCCCC2)c2cccc(S(C)(=O)=O)c2)cc1", + "O=C(CC1(c2ccccc2)C2CC3CC1CC(C2)C3O)N1CC(O)C1", + "CCCNCC(O)COc1ccccc1C(=O)CCc1ccccc1", + "O=C(/C=C/CCCC/C=C/c1ccc2c(c1)OCO2)N1CCCCC1", + "CCOc1cccc(CNCC2CCCO2)c1OCc1ccccc1", + "COc1ccc(CC(=O)N2CCC(CSCc3ccco3)CC2)cc1OC", + "CCc1cc(=O)oc2c(C)c(OC(C)C(=O)N[C@@H](CC(C)C)C(=O)O)ccc12", + "CCCc1cc(=O)oc2cc(OC(C)C(=O)N[C@@H](CC(C)C)C(=O)O)ccc12", + "COc1ccc2c(C)c(CCC(=O)N[C@H](CC(C)C)C(=O)O)c(=O)oc2c1C", + "Cc1c(C)c2ccc(OC(C)C(=O)N[C@@H](CC(C)C)C(=O)O)c(C)c2oc1=O", + "CC1CN(C(=O)C2CC23CCNCC3)CCN1C(=O)Cc1cccc(Cl)c1", + "Cc1c(Cl)ccc2sc(N(CCN3CCOCC3)C(=O)C3CCCCC3)nc12", + "CC1CN(C(=O)Cn2cc(NC(=O)NCC(C)(O)c3cccc(Cl)c3)cn2)CC(C)O1", + "CCCn1cc(C(=O)NCC(=O)OCC)c(S(=O)(=O)N2CCN(c3ccccc3Cl)CC2)n1", + "C#CCNc1nc(NCCNC(=O)CCl)nc(N(C)CCCCc2ccccc2)n1", + "O=S(=O)(c1cc(Cl)ccc1OCC1CCC1)N1CC2(CCOCC2)C1C1CC1", + "CCCOc1ccc(S(=O)(=O)NCCN2CCN(c3ccc(F)cc3)CC2)cc1", + "CC1CC(C)CC2(C1)NC(=O)N(CC(=O)NC(C)C(O)c1ccc(F)cc1)C2=O", + "OC(CN1CCCCCC1)CN(c1ccccc1)c1ccccc1", + "CCN(CC)c1ccc(NC(=O)CCCc2ccccc2)c(C)c1", + "CC1(C)CCC(NC(=O)C2CC23CCOc2ccccc23)(C(N)=O)CC1", + "OCCOCCN1CCN(Cc2cccc(Oc3ccccc3)c2)CC1", + "O=C(NC1CC1)c1cccc(OCC2CCCN(C(=O)C3CCC3)C2)c1", + "CCOc1ccc(N2C(=O)CC(N3CCCC4CCCCC43)C2=O)cc1", + "COc1cccc(OCC(O)CN2CCN(Cc3ccccc3)CC2)c1", + "Cc1ccc(S(=O)(=O)NC(CCN2CCC(O)CC2)c2ccccc2)cc1", + "CCCCC1CCC(C(=O)NNS(=O)(=O)c2ccc3ccccc3c2)CC1", + "COc1cc(C(=O)NCc2ccc(OCCN(C)C)cc2)cc(OC)c1OC", + "c1ccc(N2CCN(Cc3cccnc3N3CCCCC3)CC2)cc1", + "CCCn1ncc(C(=O)NCC2CCN(c3ccccc3)C2)c1C1CC1", + "O=C(Cc1cnn2c1CCCC2)N1CCN(CCc2ccccc2)CC1", + "CCCCCCc1ccc(/C(C)=N/NC(=O)c2n[nH]c3c2CCC3)cc1", + "O=C(Cn1cc(CC2(O)CCC2)nn1)N1CCC(Cc2ccccc2)CC1", + "Cc1ccccc1C(=O)NC1CCN(C(=O)c2cnn(C(C)(C)C)c2)CC1", + "COc1cc(C)nc(N2CCN(C(=O)CC(C)(C)c3ccccc3)CC2)n1", + "Cc1ccc(C(CNc2oc(C(C)(C)C)nc2C#N)N2CCOCC2)cc1", + "Cc1ccc2c(C(=O)NC3CCN(C)CC3)cc(NC(=O)C(C)C)cc2n1", + "CCN(CC)c1ncc2c(n1)CCC(C(=O)NCc1cccc(OC)c1)C2", + "CCOC(=O)c1nc(N2CCN(C3CCCCC3)CC2)c2ccccc2n1", + "CC(C)C1CCC(C(=O)N[C@H](Cc2ccccc2)C(=O)Nc2nncs2)CC1", + "Cc1cccc(NC(=O)CSc2nc(=O)n(CCN(C)C)c3c2CCC3)c1C", + "CCOc1ccccc1C(=O)N1CCCC1C(=O)NC(C)c1cn(C)nc1C", + "COCCn1ccc(NC(=O)C2CCCN(C(=O)c3cc(C)cc(C)c3)C2)n1", + "O=C(Nc1ccccn1)C1CCN(C(=O)C2CCN(C(=O)C3CC3)CC2)CC1", + "COc1ccccc1C(=O)NC(C(=O)N1CCC(c2nccn2C)C1)C(C)C", + "O=C(c1ccc(CN[C@@H]2CC(Cn3cccn3)C[C@H]2O)cc1)N1CCOCC1", + "CCc1ccc(OCC(=O)Nc2cnn(CC)c(=O)c2N2CCCCC2)cc1", + "CCOc1ccc(-c2ccc(=O)n(CCNC(=O)NC3CCCCC3)n2)cc1", + "CC(C)CN1CCn2cc(S(=O)(=O)N3CCN(c4ccccc4)CC3)cc2C1=O", + "CC(C)n1cnc(S(=O)(=O)N2CCC(C(=O)N3CCc4ccccc4C3)CC2)c1", + "O=S(=O)(N1CCCCCC1)N1CCC(COc2ccc(-c3ccccc3)nn2)C1", + "CCn1cnc(S(=O)(=O)N2CCC(C(=O)Nc3cccc4c3CCCC4)CC2)c1", + "COc1cc(CNC(=O)CC2CCN(c3ccnc(OC)n3)CC2)cc(OC)c1", + "CCCN(CCC)S(=O)(=O)c1cc(-c2c(C)nn3c2NC(=O)CCC3=O)ccc1OC", + "COC(=O)C(C)NC(=O)N1CCCN(C2=NS(=O)(=O)C(c3ccc(C)cc3)=C2C)CC1", + "CCOC(=O)CNC(=O)NC1CCN(C2=NS(=O)(=O)C(c3ccc(C)cc3)=C2C)CC1", + "Cc1c(CC(=O)NCCCC[C@H](NC(=O)[C@@H](C)N)C(=O)O)c(=O)oc2cc(N)ccc12", + "Cc1nccc(N2CCN(C(=O)NC3CCCN(c4ccccc4)C3)CC2)n1", + "O=C(c1ccc(NCC2CC2)nc1)N1CCCCC1c1nnc2n1CCCC2", + "CCc1cnn2c(NCc3cccnc3)cc(N3CCCC[C@H]3CCO)nc12", + "Cc1c(C)n(Cc2ccncc2)c2ncnc(NCCCN3CCOCC3)c12", + "NC(=O)c1cc(C2CCCN(C(=O)c3ccc(N4CCCCCC4)nc3)C2)[nH]n1", + "CC(C)c1nc(CN[C@@H]2CCN(c3cc(=O)n(C)c(=O)n3C)C2)c2ccccn12", + "CNc1ncnc2cc(C(=O)N3CCN(CC(=O)N4CCCCC4)CC3)ccc12", + "O=C(NC1CCN(C(=O)CCc2ccccc2)CC1)C1CCc2nnnn2CC1", + "CCc1cnn2c(NCc3ccc[n+]([O-])c3)cc(N3CCCC[C@H]3CCO)nc12", + "CC(=O)N1CCN(CC#CCOC2CCN(c3nccn4nccc34)CC2)CC1", + "CNC(=O)Cn1nc(NC(=O)NC(C)c2ccc(OCC(=O)NC3CC3)cc2)cc1C", + "CC[C@@H](NC(=O)Nc1cnn(CC(=O)N2CC(C)OC(C)C2)c1)c1cccc([N+](=O)[O-])c1", + "CCc1c(C)nc(C2CC2)nc1N1CCN(c2c(C)c(C)nc3ncnn23)CC1", + "COc1ccc(CCNC(=O)CN2CCN(c3ncnc4c3nnn4C)CC2)cc1OC", + "Cc1c(CN2CCN(S(C)(=O)=O)CC2)sc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc12", + "O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1[C@@H](O)[C@H](OC2CCCCC2O)O[C@H](CO)[C@H]1O", + "O=C(/C=C/c1ccc(O)c(O)c1)OC[C@H]1O[C@@H](OC2CCCCC2O)[C@H](O)[C@@H](O)[C@@H]1O", + "COc1cc2oc(=O)ccc2cc1C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(O)C(C)(C)O", + "CC1CC(=O)C2=C(O1)OC1(C)CCC3C(C)(C)C=CC(=O)C3(C)C1C2", + "C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO", + "CC1CC(=O)C2=C(O1)OC1(C)CCC3C(C)(C)C4OC4C(=O)C3(C)C1C2", + "CCC(C)/C=C(C)/C=C/C1=CC2=CC(=O)C(C)(O)C(OC(C)=O)C2CO1", + "CO[C@H]1c2cc(C(C)C)c(O)c(O)c2[C@@]23CCCC(C)(C)C2[C@@H]1OC3=O", + "CC12CCC3C(C)(C)C(O)CCC3(C)C1Cc1c(oc(C(=O)O)cc1=O)O2", + "O=C(c1ccc(Cl)c(N2CCCC2)n1)N1CCCCC12CC1CCC(C2)N1", + "CCN1CCN(CC#CCOC2CCN(c3cc(C(F)(F)F)ccn3)CC2)CC1", + "OC(COc1ccccc1F)CN1CCCC(c2nnc3n2CCCCC3)C1", + "CC(C)N(CCC(C(N)=O)(c1ccccc1)c1ccccn1)C(C)C", + "CCN(CC)C(=O)C1C=C(c2ccccc2)C=CN=C1N(CC)CC", + "Cc1ccc(-n2cccc2CC(=O)NCCCN2CCCCC2)cc1", + "CC(C)Oc1cccc(CC(=O)NC2CCCc3cn(C(C)C)nc32)c1", + "COCCn1cc(C(=O)N2CCCC2CN2CCCC2)c2ccccc21", + "Cc1nn(-c2ccccc2)cc1CNCC1CCC2(CCOCC2)C1O", + "CCCc1ccc(OCC(O)CN2CCN(c3ccccn3)CC2)cc1", + "COc1ccc(CCNC(=O)NCC2CCN(Cc3ccsc3)CC2)cc1", + "CC(C)Sc1ccc(CC(=O)N2CCC(c3nnc(C(C)C)o3)CC2)cc1", + "Cc1ccc(-c2nnc(CN3CCC(OCC4CCCCO4)CC3)o2)cc1", + "CCc1oc2ccccc2c1CN(C)C(=O)[C@@H]1CCCN1C(=O)NC(C)C", + "CC(=O)NCC12CC(C(=O)NCCc3ccccc3)(C1)C1(CCNCC1)O2", + "Cc1nc2c(n1CCO)CCC(NC(=O)Cc1cccc(OC(C)C)c1)C2", + "CCN1CCN(C2CCN(C(=O)c3cccc(C4CCOC4)c3)CC2)C1=O", + "COc1cccc2cc(C(=O)N3CCN(CC4CCCCN4C)CC3)oc12", + "CC(C)OCc1ccccc1CC(=O)N[C@@H]1CC(Cn2cccn2)C[C@H]1O", + "CCC(CC)C(=O)N1CCCn2nc(-c3ccc(OC)c(OC)c3)cc2C1", + "CC(C)c1cc(C(C)C)c(S(=O)(=O)NNC(=O)c2ccncc2)c(C(C)C)c1", + "CC1(C)C(=O)NCCN1C(=O)C1CCCN(C(=O)CCOc2ccccc2)C1", + "CCOC(=O)c1sc2nc3c(cc2c1NC(=O)CNCC(C)C)COC(C)(C)C3", + "CCOC(=O)C1CCN(C(=O)NC2CC(=O)N(c3ccc(OC)c(OC)c3)C2)CC1", + "C[C@@H](NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1cccc(OC2CCCC2)c1", + "CO[C@@H]1C[C@@H](c2nncn2C)N(C(=O)N2CCC(Cc3ccccc3)CC2)C1", + "COc1cc(OC)cc(C(NCc2cnn(C(C)(C)C)c2)c2nccn2C)c1", + "O=C1[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C(=O)N1CCCCN1CCN(c2ncccn2)CC1", + "Cc1noc(C2CCN(CC(=O)Nc3ccccc3C(=O)NCC(C)C)CC2)n1", + "COc1ccc(C2CCCN2C(=O)Nc2cnn(CCN3CCOCC3)c2)cc1", + "Cc1nn(C)c(C)c1CCCN(C)C(=O)COc1ccc(NC(=O)C2CC2)cn1", + "Cc1ccnc(N2CC3CN(C(=O)C4CC(=O)N(C5CCOCC5)C4)CC3C2)n1", + "CC1CCCN(c2ccc(-c3noc(CN4CCC5(CC4)OCCO5)n3)cn2)C1", + "Cc1noc(C)c1S(=O)(=O)N1CCC(COc2ccc3nc(C(C)(C)C)cn3n2)CC1", + "CC(C)C(=O)Nc1nc2cc(NC(=O)C3CCN(S(=O)(=O)N4CCCC4)CC3)ccc2s1", + "CCC1CCCCN1c1cc(SCC(=O)Nc2ccc(N(C)C)cc2)ncn1", + "CCN1CCN(CC#CCOC2CCN(c3nc4cnccc4s3)CC2)CC1", + "CC(C)OC(=O)[C@H](C)N[P@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)Oc1ccccc1", + "Cc1nnc(NCCCN2CCN(C)CC2)c2nn(-c3ccccc3)c(C)c12", + "COCCCNc1nc(N2CCN(Cc3ccccc3)CC2)nc2c1cnn2C", + "CCN1CCN(c2ncc(C(=O)N3CCN(c4ccccn4)CC3)c(C)n2)CC1", + "CC(=O)N1CCN(CC#CCOC2CCN(c3ncnc4c3ncn4C)CC2)CC1", + "CC(C)c1ocnc1CN1CCN(c2ncnc3c2ncn3CC2CCCO2)CC1", + "CC(C)NC(=O)CN1CCN(c2ncc(C(=O)NCc3ccccc3)c(N)n2)CC1", + "C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/O)CC[C@@H]4[C@H]3CC[C@@]21CC", + "O=C(CCCCCC/C=C/c1ccc2c(c1)OCO2)N1CCCCC1", + "Cc1cc(OC(=O)C2CCCCC2)ccc1NC(=O)C1CCCCC1", + "C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COP(=O)(O)O", + "CCCCCN(CCCOC)C(=O)C(CCC(=O)O)NC(=O)c1ccc(Cl)c(Cl)c1", + "NC(=O)C1(N2CCCCC2)CCN(CCCC(=O)c2ccc(F)cc2)CC1", + "CN(C)c1ccc(C=NCC23CC4CCC(CC(C4)C2)C3)cc1", + "CCC(CC)Nc1cc(C)nc(Oc2c(C)cc(C)cc2C)c1C", + "Cc1[nH]c2ccc(OCC(C)C)cc2c(=O)c1CN1CCC(C)CC1", + "Cc1ccc(C)c(CN2C3CCC2CC2(C3)CN(C)C(=O)C(C)O2)c1", + "O=C(N1CCC(Cc2ccccc2)CC1)N1CCOC2(CCCOC2)C1", + "COc1ccc(CCC(=O)N2CC(N3CC4CCCC4C3)C2)c(OC)c1", + "COc1ccc(C(=O)N2CCCC2C(=O)NC[C@H]2CCO[C@@H]2C(C)C)cc1", + "COc1cc(CCN)c(Cc2cc(OC)c(OC)cc2CCN)cc1OC", + "O=C(CC1CC2CCC1C2)NCc1ccccc1CS(=O)(=O)N1CCOCC1", + "CC(C)C[C@@H](C(=O)N[C@H](C(=O)OC1CCCC1)c1ccccc1)[C@H](O)C(=O)NO", + "Cc1c(CCC(=O)NC2CCN(CCc3ccccc3)CC2)cnn1C", + "CC(C)c1cc(C(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)nn1C(C)(C)C", + "Cc1ccc2[nH]c(C(=O)N3CCN(CC4CCCCN4C)CC3)cc2c1", + "COCCn1c(CCc2ccccc2)nnc1SCC(=O)N1CCCCC1C", + "Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCn3nc(C)c(C)c3C)CC2)cc1C", + "CCc1nc(-c2csc(S(=O)(=O)N3CCCC(C(=O)NC4CCC(C)CC4)C3)c2)no1", + "COc1cc(O)c(C(=O)Nc2nc(C(=O)NCCN(C(C)C)C(C)C)cs2)cc1OC", + "CC(C)(C)c1ccc(OCC2CCN(Cc3csc(C4CC4)n3)CC2)nn1", + "Cn1nccc1[C@@H]1CN(C(=O)CCN2CCN(c3ccccc3)CC2)C[C@H]1N", + "CC(C)N1CCN(CC#CCOC2CCN(c3nccnc3C#N)CC2)CC1", + "CC(=O)N1CCC(CN(C)C(=O)c2cn(-c3nc(C)cc(C)n3)nc2C(C)C)C1", + "Cc1cc(N2CCN(C(=O)c3n[nH]c4c3C[C@H](C)O[C@@H]4C)CC2)nc(C(C)C)n1", + "Nc1ncnc2c1ncn2C[C@H]1CC[C@@H](C(=O)N2CCCC3(CCCCC3)C2)O1", + "O=C(Nc1ccc(OCCN2CCCCC2)cc1)C1(n2cnnn2)CCCCC1", + "Cc1nc(C2CC2)nc(N2CCN(Cc3nnc(C4CCOCC4)o3)CC2)c1C", + "CC(C)n1cnc(S(=O)(=O)N2CCCC(C(=O)N3CCN(c4ccccn4)CC3)C2)c1", + "CC(C)C(=O)OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(N)nc2=O)[C@H](OC(=O)C(C)C)[C@@H]1OC(=O)C(C)C", + "CC1=CC(=O)CC(C)(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C1(O)/C=C/C(C)=C/C(=O)O", + "C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)OCC[C@H]21", + "CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C", + "CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C", + "C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO", + "C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO", + "C/C(=C\\CCC(C)C1=CCC2(C)OC3=C(CC12)C(=O)C(O)CC3)CO", + "C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO", + "CCCCCCCCC/C(=C\\C1=C(C)C(=O)C(OC)=C(OC)C1=O)C(=O)O", + "CCn1ccc2ccc(CCC(=O)N3CCN(CC(C)C)CC3)cc21", + "O=C(CC1CCCCC1)NC1CCC(C(=O)NCc2ccccn2)CC1", + "CNC(=O)C1CCN(CC(=O)N2CCC(Cc3ccccc3)CC2)CC1", + "Cc1cc(C)cc(CC(C)NC(=O)N2CCCCC2C2CNC(=O)C2)c1", + "O=C(NC1CCCCC1)N[C@@H](Cc1ccccc1)C(=O)N1CCCCC1", + "O=C(NCC1(N2CCOCC2)CCCCC1)NC1COc2ccccc2C1", + "O=C(CN1CCN(C(=O)[C@@H](O)Cc2ccccc2)CC1)N1CCCCCC1", + "O=C(NCc1ccc(OC2CCCC2)cc1)N1CCC(N2CCOCC2)C1", + "COc1ccc2c(c1)n(CCN)c(=O)n2C(=O)[C@@H]1C[C@H](C)CC[C@H]1C(C)C", + "O=C(Nc1ccc(C(=O)N2CCCCCC2)cc1)N1CCC(OCCO)CC1", + "COc1cccc(NC(=O)NC2CC3CCC(C2)N3C2CCOCC2)c1OC", + "COc1cc(/C=N/NC(=O)C2CCC(C(C)(C)C)CC2)ccc1OCC(N)=O", + "COCCN1CCC(N2CCCN(C(=O)COc3cccc(C)c3)CC2)C1=O", + "NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O", + "O=C(NCc1ccccc1N1CCCC1)N1CCN(C(=O)N2CCCC2)CC1", + "COc1cccc2ncnc(N3CCN(CC4CN(C(C)C)CCO4)CC3)c12", + "O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ncccn2)CC1", + "COc1cc2nc(NC3CC3)nc(NC3CCN(C(C)C)CC3)c2cc1OC", + "c1nc(NC2CCC(N3CCOCC3)CC2)c2c(C3CCOCC3)c[nH]c2n1", + "O=C(C1CCN(c2cnc(N3CCSCC3)nc2)CC1)N1CCC2(CC1)OCCO2", + "Cc1cc(C)n(-c2cc(N3CCN(CC(=O)N4CCC(C)CC4)CC3)ncn2)n1", + "CCCCCCCCCCCc1cc(=O)c2ccccc2n1C", + "CN(C)C(=O)NC1CCC(CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1", + "O=C(CCC1CCCC1)NCCCS(=O)(=O)N1CCN(c2ccc(F)cc2)CC1", + "OCCN1CCN(CCCc2c3c(cc4c2CCC4)CCC3)CC1", + "COC1CCN(C2CCN(C(=O)CCCCc3ccccc3)CC2)C1", + "CC[C@H](C)[C@H](NC(=O)C(C)N1CCC(Cc2ccccc2)CC1)C(=O)O", + "C[C@]12CC/C(=N\\OCCN)C[C@@H]1C(=O)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12", + "Cc1cc(C)cc(OCC(=O)N2CCCCC2CCN2CCOCC2)c1", + "CC(C)(C)c1ccc(C2(NC(=O)CN3CCS(=O)(=O)CC3)CCCC2)cc1", + "COC(=O)C(CC(C)C)NC(=O)CCNC(=O)c1ccc(C(C)(C)C)cc1", + "COC(=O)CCNC(=O)C(CC(C)C)NC(=O)c1ccc(C(C)(C)C)cc1", + "O=C(CCNC(=O)N1CCN(CCc2ccccc2)CC1)N1CCCCC1", + "CC(=O)Nc1cccc(CNC(=O)NCC2(N3CCOCC3)CCCCC2)c1", + "CN(C)c1ncccc1OC1CCN(C(=O)C2COCCN2CC2CCC2)C1", + "CC(=O)Nc1ccc(C(=O)NCCCN2CCOCC2)c(N2CCCCC2)c1", + "CC(C)(C)C(=O)Nc1ccc(C(=O)NCCNC(=O)NC2CCCCC2)cc1", + "Cc1ccc(C(=O)N2CCN(CC(=O)N3CCCCCC3)CC2)cc1NS(C)(=O)=O", + "CC(C)CCn1c(CN2CCN(C(=O)C3CC3)CC2)nc2c1c(=O)n(C)c(=O)n2C", + "Cc1noc2ncn(CC(=O)NCCCN3CCN(C4CCCCC4)CC3)c(=O)c12", + "CC(=C/C(=O)O)/C=C/[C@]1(O)[C@@]2(C)CO[C@]1(C)C[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C2", + "CCCCCCCCC/C=C/C(=O)CCc1ccc(O)c(OC)c1", + "CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", + "Cc1cccc(NC(=O)N2CCC(CN3CCCC(C)C3)CC2)c1C", + "CC(C)N1CCN(c2ccc(C(=O)NCC3CCCCC3O)cc2)CC1", + "Cc1ccccc1OCC(=O)N1CCC(CN2CCN(C)CC2C)CC1", + "CC1CCN(CCCNC(=O)C2CCc3sc(C(=O)N(C)C)cc3C2)CC1", + "CCOC1CC(CNC(=O)N(C)Cc2cccc(C)c2)(N2CCOCC2)C1", + "COc1ccc(OC)c(CC(=O)N2CCN(CC3CCCCN3C)CC2)c1", + "CCOC(=O)c1ccc(N2CCCN(C(=O)C(C)C(CC)CC)CC2)nc1", + "CCN(CC)S(=O)(=O)c1ccc(C(=O)N2CCCN(C3CCSCC3)CC2)cc1", + "CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2C(=O)[C@@H](N=CN3CCCCCC3)[C@H]2SC1(C)C", + "Cc1nc(CN2CCC(CNC(=O)c3cn(C)nc3C(C)(C)C)CC2)oc1C", + "CC(C)(C)OC(=O)N1CCC(CC(=O)N2C3CCC2CC(n2cncn2)C3)CC1", + "CCCCC1CCC(C(=O)NCCc2ccc(OC)c(OC)c2)CC1", + "O=C(NCC12CC3CC(CC(C3)C1)C2)N1CCC2(CC1)CCS(=O)(=O)CC2", + "Cc1nn(C)c(C)c1[C@H]1[C@H](NC2CCC3(CCCC3)CC2)CC(=O)N1C", + "CCCCC1CCC(c2nc(C#N)c(NCCCN3CCOCC3)o2)CC1", + "COc1ccccc1N1CCC(NC(=O)NCCN2CCOC(C)(C)C2)CC1", + "CN(Cc1ccccc1)C(=O)[C@@H](NC(=S)N[C@@H]1CCCC[C@H]1N)C(C)(C)C", + "Cc1cc(C)n(Cc2nnc(N3CCC(C(C)(C)C)C3)n2CC2CCCO2)n1", + "Cc1nc(N2CCCC2)cc(N2CCN(CC(=O)N3CCCCCC3)CC2)n1", + "CC1CC(C)CN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2CCN2CCOCC2)C1", + "CCNc1cc(N2CCCC(CCC(=O)N3CCN(C(=O)OCC)CC3)C2)ncn1", + "CC(C)N1CCN(CCCN2CCN(Cc3nc(-c4cccs4)no3)CC2)CC1", + "CC(=O)OC(CCCCCCCCCC(C)O)Cc1cc(O)cc(O)c1", + "CCC(CC1CCC(C(C)C(=O)O)O1)OC(=O)C(C)C1CCC(CC(C)=O)O1", + "CC1=C2CC(O)(C(C)(C)O)C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC(C)C2CC1=O", + "c1cc2nc(c1)CN[C@@H]1CCCC[C@H]1NCCN[C@@H]1CCCC[C@H]1NC2", + "COc1nccc(N2CCC(CC(=O)NCCCN3CCC(C)CC3)CC2)n1", + "CCNc1cc(N2CCC(CCC(=O)N3CCC(COC)CC3)CC2)ncn1", + "CCC(C)(C)c1ccc(CC(C)CN2C[C@@H](C)O[C@@H](C)C2)cc1", + "CCC(C)CC(C)/C=C/CCC(O)C(Cc1ccc(O)cc1)NC", + "CC1(C)O[C@H]2[C@H](CN(Cc3ccccc3)[C@@H]2CO[Si](C)(C)C(C)(C)C)O1", + "COc1ccc(OC)c(COCC(O)CN2C(C)(C)CC(O)CC2(C)C)c1", + "COC1/C=C/C(C)(O)C(SCC(N)C(=O)O)CC(=O)OC(C)C(C)CC/C=C/1C", + "CCCCC(=O)N1CC2(CC)CN(C(=O)CCCC)CC(CC)(C1)C2=O", + "CCN(CC)c1cc(CCC(=O)NCCN(C)C2CCCCC2)ccn1", + "CN(C)CCN1CCC(NC(=O)NCC2CCN(c3ccncc3)CC2)CC1", + "CCC(O)CC1CCC(C(C)C(=O)OC(C)CC2CCC(C(C)C(=O)O)O2)O1", + "CC(C(=O)N1CCCCCC1)N1CCCN(Cc2nccn2C(C)C)CC1", + "CCC1(CC)CCC(NC(=O)NC[C@H]2OCCN(C)[C@@H]2c2cnn(C)c2)CC1", + "CCC(OC1CCCC1)C(=O)NCC1(N2CCCCC2)CCN(C)CC1", + "CCCCCCC(=O)CCCCCC/C=C/C[C@@H](O)[C@H](O)[C@@](N)(CO)C(=O)O", + "CC(C)CCCCC(CC(=O)NC(CO)C(=O)O)OC(=O)CC(O)CCC(C)C", + "CN[C@@H]1[C@@H](O[C@H]2O[C@H](CO)[C@@H](N)[C@H](O)[C@H]2O)O[C@H]2C[C@@H](N)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](N)C[C@@H]3N)O[C@@H]2[C@@H]1O", + "CCN[C@@H]1C[C@H](N)[C@@H](O[C@H]2OC(CN)=CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1OC[C@](C)(O)[C@H](NC)[C@H]1O", + "CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](N=C(N)N)[C@@H](O)[C@@H]3N=C(N)N)O[C@@H](C)[C@]2(O)CO)O[C@@H](CO)[C@H](O)[C@H]1O", + "CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CC(C)C)C(N)=O", + "CCCCC(CC)CN1CN(CC(CC)CCCC)CC(C)(N)C1", + "O=C(c1cc2ccccc2oc1=O)c1coc2c1cc(O)c1ccccc12", + "Cc1nc2ccccc2c(=O)n1-n1c(-c2ccccc2)cc(C(F)(F)F)c(C#N)c1=O", + "O=C(c1ccco1)c1cn(-c2ccccc2)nc1C(=O)c1nc2ccccc2s1", + "O=C(Nc1ccc2[nH]nc(-c3ccc4[nH]ccc4c3)c2c1)c1c(Cl)cccc1Cl", + "O=C(O)c1ccc(-c2cnc3ncc(Cc4ccc5ncccc5c4)n3n2)cc1F", + "O=c1c2ccccc2n2c(-c3ccc(Br)cc3)nnc2n1Cc1ccccc1", + "Cc1ccc(C(=O)Nc2ccc(Oc3ccnc4cc(Cl)ccc34)c(F)c2)c(=O)[nH]1", + "O=c1c2ncccc2n(Cc2c(F)cccc2Cl)c(=O)n1Cc1ccc2c(c1)OCO2", + "O=C(Nc1ccc(Cl)cc1CN1C(=O)c2ccccc2C1=O)c1ccccc1O", + "Cc1cccc(-n2c(-c3ccco3)nc3c(cnn3-c3ccccc3Cl)c2=O)c1", + "O=C(NC(c1cccc(F)c1)c1ccccn1)c1cc(=O)[nH]c2ccc(F)cc12", + "CC(=O)Oc1ccc2c(=O)c(-c3cnn(-c4ccccc4)c3)c(C(F)(F)F)oc2c1C", + "Nc1nccc(Oc2ccc3c(C(=O)Nc4cccc(C(F)(F)F)c4)cccc3c2)n1", + "Cc1nc2ncccc2c(=O)n1-c1cccc(NC(=O)c2ccccc2C(F)(F)F)c1", + "Nc1c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc2n1-c1ccc(F)cc1", + "O=c1c2[nH]c3ccccc3c2nc(SCc2ccccn2)n1-c1ccccc1F", + "Cc1ccc(-n2nnnc2-c2cnc(-c3cccs3)nc2-c2ccccc2F)cc1", + "N#Cc1nc(-c2cccc3ccccc23)oc1NCc1ccc2c(c1)OCO2", + "NC(=O)c1ccc(-c2cc(-c3ccc([N+](=O)[O-])cc3)nc(-c3ccco3)c2)cc1", + "O=C(Oc1cccc2cccnc12)c1ccc2c3c(cccc13)CC2", + "O=C(c1ccccc1)c1c(-c2ccccc2)[nH]c2ccccc2c1=O", + "O=C(Nc1ccncc1)C(=O)c1cn(Cc2ccc(Cl)cc2)c2ccccc12", + "O=c1nc(Sc2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)[nH]c2c1CCC2", + "CS(=O)(=O)c1cccc(C(=O)N(Cc2ccccc2)c2nc3c(F)cc(F)cc3s2)c1", + "C#Cc1cc(F)c(NC(=O)C(=O)N2CC=C(c3c[nH]c4ncccc34)CC2)c(F)c1", + "O=C(c1nccc2ccccc12)N1CCCC1c1nc(-c2ccc(F)cc2F)no1", + "O=C(N[C@@H](C1CC1)C(F)(F)F)c1cc(-c2cnn3cc(-c4ccc(F)cc4)cnc23)cs1", + "O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCn2nc(C(F)(F)F)nc2C1", + "O=C(c1nnn(-c2ccccc2F)c1-c1ccccn1)N1CCc2ccccc21", + "NC(=O)c1cc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccncc2)ccc1F", + "O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cc(F)cc13)CNCC2", + "COc1ccc2[nH]c3c(-c4cccc5ccccc45)nccc3c2c1", + "Cc1ccn2c(C(=O)C(=O)c3ccccc3)c(-c3ccccc3)nc2c1", + "CC(=O)c1nn(-c2ccccc2)cc1C(=O)c1cccc2ccccc12", + "O=C(O)c1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1", + "O=C(COc1cccc(-c2cnc3ccccc3n2)c1)c1ccccc1", + "O=C(OCc1ccccc1)c1cccc(-c2nnc(-c3ccccc3)o2)c1", + "O=C1c2ccccc2C2(O)N(c3ccccc3)C(=S)N(c3ccccc3)C12O", + "O=C(Nc1nc(-c2ccc(O)c(O)c2)c(-c2ccccc2)s1)c1ccc(O)c(O)c1", + "Cc1ccc(-c2nnc(-n3cnc4ccccc43)c3ccccc23)cc1", + "COc1ccc(-c2cnc3c(-c4cccc5ncccc45)cnn3c2)cc1", + "O=C(Nc1cc(-c2ccccc2)nn1-c1ccccc1)c1ccc([N+](=O)[O-])cc1", + "NC(=O)c1ccc(-c2nc(-c3ccc4c(c3)OCO4)c(-c3ccccn3)[nH]2)cc1", + "O=C(NC(=S)Nc1cccc2c(NC(=S)NC(=O)c3ccco3)cccc12)c1ccco1", + "COc1ccc(-n2ncc3c(=O)n(Cc4nc(-c5ccc6c(c5)OCO6)no4)cnc32)cc1", + "O=c1[nH]ncc(N/N=C\\c2c(OCc3ccccc3)ccc3ccccc23)c1Br", + "Cc1cc(OCc2nc3ccccc3s2)ccc1NC(=O)Nc1ccc(Cl)c(Cl)c1", + "O=C(Cc1csc(-c2c(Cl)cccc2Cl)n1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O", + "C[C@H](NC(=O)c1cc(Cl)ccc1Oc1ccc(F)cc1)c1ccc(C(=O)O)cc1", + "Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1", + "CC(=O)Nc1ccc(NC(=O)c2nc3ccccn3c2-c2ccc(Cl)cc2)cc1", + "Cn1nc(CC(=O)Nc2ccc(Oc3ccncc3)c(Cl)c2)c2ccccc2c1=O", + "COc1ccc(-c2nnc(COc3ccc(NC(=O)c4cccnc4Cl)cc3)o2)cc1", + "Cc1oc(-c2ccccc2)nc1Cn1c(=O)n(C2CC2)c(=O)c2cc(F)c(F)cc21", + "Cc1nc2scc(-c3cccc(NC(=O)COc4ccc(F)cc4F)c3)n2c(=O)c1C", + "C[C@@H](c1nc(-c2ccc(C#N)cc2)cs1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F", + "C[C@@H](c1nc(-c2ccc(C#N)cc2)cs1)[C@](O)(Cn1cncn1)c1cc(F)ccc1F", + "O=C1CC(C(=O)Nc2c(F)cccc2Oc2ccccc2)c2ccccc2N1", + "CN(Cc1cc(=O)[nH]c2ccccc12)C(=O)c1ccc(-c2ccc(F)cc2)o1", + "O=C(Nc1ccccc1F)N[C@H]1N=C(c2ccccc2)c2ccccc2NC1=O", + "O=C(Nc1ccccc1F)NC1N=C(c2ccccc2)c2ccccc2NC1=O", + "O=C(c1ccc2cc[nH]c2c1)N1CCc2c([nH]c(-c3ccc(F)cc3)nc2=O)C1", + "Cc1nc2c(=O)n(CC(=O)N3CCc4ccccc43)nc(-c3ccc(F)cc3)c2s1", + "O=c1c2ccccc2nc(/C=C/c2cccnc2)n1Cc1ccccc1", + "N#Cc1nc(-c2cccc3ccccc23)oc1NCCc1ccccc1", + "Cc1cccc(NC(=O)c2cc(-c3ccncc3)nc3ccccc23)c1", + "CC(=O)Nc1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1", + "O=C(c1cnc2sccn2c1=O)N1Cc2ccccc2C(c2ccccc2)C1", + "CO/C=C(/C(=O)OC)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1", + "O=C(Nc1cnn(CC2COc3ccccc3O2)c1)c1cc(=O)c2ccccc2o1", + "Cc1cc(/C=c2/sc3nc4ccccc4n3c2=O)c(C)n1-c1ccccc1", + "O=C(Cc1csc(-c2cccc(Br)c2)n1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O", + "O=C(NCc1ccc2c(c1)OCO2)c1ccc(COc2ccc(Br)cc2)cc1", + "O=C(CN(Cc1ccccc1Cl)S(=O)(=O)c1ccc(Cl)cc1)N/N=C/c1ccc(F)cc1", + "O=C(c1ccc(-c2c(Cl)cccc2Cl)o1)N1CC2CC(C1)c1cccc(=O)n1C2", + "O=C1CCC(N2Cc3cc(CNC(=O)C(F)(F)c4ccc(Cl)cc4)ccc3C2=O)C(=O)N1", + "COc1ccc(Cl)cc1C(=O)N/N=C/c1ccc2c(c1)c1ccccc1n2C", + "O=C(Cc1csc(-c2ccc(Cl)cc2)n1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O", + "Cc1nc(-c2ccccc2Cl)sc1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O", + "O=C(Cc1csc(-c2ccccc2Cl)n1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O", + "O=C(Cc1csc(-c2cccc(Cl)c2)n1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O", + "CC(Oc1cccc(Cl)c1)C(=O)Nc1ccc2c(c1)Sc1ncccc1C(=O)N2C", + "COc1cc(C(=O)Nc2ccc(Cl)c(-c3nc4ncccc4o3)c2)cc(OC)c1OC", + "Cc1nnc(C[C@@H]2C=C(c3ccc(Cl)cc3)c3ccccc3-n3c(C)nnc32)o1", + "O=C(NCc1nnnn1-c1ccc(Cl)cc1)C(c1ccccc1)c1ccccc1", + "CNC(=O)c1ccc(-c2cnc3cnc(C(=O)N(C)c4ccc(Cl)cc4)cn23)cc1", + "O=C(CSc1nc2ccccc2n1Cc1ccc(Cl)cc1)N/N=C/c1ccccn1", + "CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1cccc(Cl)c1", + "Cc1cc(C)cc(NC(=O)c2cnn3c2NC(C(=O)O)=CC3c2ccc(F)cc2F)c1", + "CC(C)S(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4cccnc4)cc23)c1F", + "COc1cccc(Oc2ccc(C(F)(F)F)cc2NC(=O)c2ccc(O)c(OC)c2)c1", + "C[C@H](NC(=O)c1c(C(F)F)nn(C)c1Oc1cccc(C(F)(F)F)c1)c1ccc(C(=O)O)cc1", + "CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1", + "O=C(CCc1ccccc1)Nc1c(-c2ccc(F)cc2)nc2ccccn12", + "NC(=O)c1cccc(Oc2ccc(NC(=O)[C@@H]3C[C@H]3c3ccc(F)cc3)cn2)c1", + "Cc1ccc(S(C)(=O)=O)cc1C(=O)Nc1ccc(-c2nc3c(F)cccc3[nH]2)cc1", + "Cc1nc(-c2ccccc2F)sc1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O", + "O=C(Cc1csc(-c2ccc(F)cc2)n1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O", + "COc1ccc(C)cc1NS(=O)(=O)c1ccccc1-c1nc(-c2ccc(F)cc2)no1", + "COc1ccc(S(=O)(=O)Nc2ccc(-n3c(C)nc4ccccc4c3=O)cc2)cc1F", + "NC(=O)c1cccc(CCNC(=O)c2nc(-c3cccs3)n(-c3cccc(F)c3)n2)c1", + "CS(=O)(=O)c1cc(C2(NC(=O)c3cncc4c3cnn4-c3ccc(F)cc3)CC2)ccn1", + "Cc1cccc(-c2[nH]c(CNc3ccccc3F)nc2-c2ccc3ncnn3c2)n1", + "CC[C@H](Nc1ncnc2nc[nH]c12)c1nc2cccc(F)c2c(=O)n1-c1ccccc1", + "c1ccc(-c2ccc(C(c3ccccc3)n3ccnc3)cc2)cc1", + "c1ccc(C2=NN(c3ccccc3)C3c4ccccc4CC23)cc1", + "Cc1cccc(-n2c(-c3ccccc3C)nc3ccccc3c2=O)c1", + "Cc1cccc(-n2c(-c3ccccc3)nc3ccccc3c2=O)c1C", + "CC1=NN(c2ccccc2)C(=O)C(c2ccccc2)(c2ccccc2)O1", + "Cc1ccc(S(=O)(=O)CC(=O)Nc2nc(-c3ccc4ccccc4c3)cs2)cc1", + "CCOC(=O)c1ccc(COc2ccc(-c3cnc4ccccc4n3)cc2)o1", + "COc1ccccc1-c1c(NC(=O)c2ccco2)n(C)c2ccccc2c1=O", + "O=C1C(c2cccs2)N(Cc2ccc3c(c2)OCO3)C(=O)CN1c1ccccc1", + "COc1cccc(C(=O)CSc2nsc(SCC(=O)c3cccc(OC)c3)c2C#N)c1", + "O=C(Nc1ccc2c(c1)N(C(=O)c1ccco1)CCC2)c1ccc2c(c1)OCO2", + "O=C(NCCc1ccncc1)c1cc(-c2ccncc2)nc2ccccc12", + "O=C(NCCc1ccncc1)c1cc(-c2ccccn2)nc2ccccc12", + "O=C(c1coc(-c2ccccc2)n1)N1CC(n2cccn2)Cc2ccccc21", + "Cn1nc(-c2ccccc2NC(=O)c2ccc(-n3cccc3)cc2)ccc1=O", + "Cc1cc(C)c2oc(-c3cccc(NC(=S)NC(=O)c4cccnc4)c3)nc2c1", + "O=C(NC(=S)Nc1ccccc1NC(=S)NC(=O)c1ccccc1)c1ccccc1", + "O=C(Cn1c(=O)n(Cc2ccncc2)c(=O)c2ncccc21)OCc1ccccc1", + "COc1cccc2cc(C(=O)N3CC(n4nc(-c5ccncc5)ccc4=O)C3)oc12", + "COC(=O)Nc1sc(-c2nc(-c3ccccc3)c(NC(=O)OC)s2)nc1-c1ccccc1", + "COc1ccc(-c2ccnc3cc(C(=O)Nc4ccc5c(c4)OCO5)nn23)cc1OC", + "CNC(=O)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1", + "Cc1cc(/C=C/C#N)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1", + "Cc1noc2nc(-c3ccco3)cc(C(=O)NCc3ccccc3Cn3cncn3)c12", + "O=C(CSc1nnc2c3cc(-c4ccccc4)nn3ccn12)NCc1ccccc1", + "c1ccc(CSc2nnc(Cn3nnc4ccccc43)n2-c2ccccc2)cc1", + "O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@H]1c1ccc(O)c(O)c1)c1cc(O)c(O)c(O)c1", + "O=C(Oc1cc(O)c2c(c1)O[C@@H](c1ccc(O)c(O)c1)[C@H](O)C2)c1cc(O)c(O)c(O)c1", + "O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1)c1cc(O)c(O)c(O)c1", + "O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@H]1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1", + "O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1", + "Cc1cc2oc(=O)c(C)c(C)c2c2c1C(=O)CC(c1ccc3c(c1)OCO3)O2", + "CC(=O)Oc1ccc(-c2coc3cc4c(c(O)c3c2=O)C=CC(C)(C)O4)cc1", + "COc1cc2c(cc1-c1coc3c4c(ccc3c1=O)OC(C)(C)C=C4)OCO2", + "COc1cc(-c2c3c(c(O)c4cc5c(cc24)OCO5)COC3=O)cc(OC)c1OC", + "COc1cccc(NCC(F)Cn2c3ccc(Br)cc3c3cc(Br)ccc32)c1", + "CNC(=O)c1ccc(C)c(-n2c(C)cc(OCc3ccc(F)cc3F)c(Br)c2=O)c1", + "COc1cccc(-n2nc3c(=O)n(CC(=O)c4ccc(Br)cc4)nc(C)c3c2C)c1", + "CCOC(=O)c1nn(-c2ccccc2C)c(=O)cc1OCC(=O)Nc1ccc(Cl)c(Cl)c1", + "COc1ccc(C(=O)NCCc2nnc3ccc(SCc4ccc(Cl)cc4Cl)nn23)cc1", + "CN1CC[C@@H](c2c(O)cc(O)c3c(=O)cc(-c4ccc(C(F)(F)F)cc4Cl)oc23)[C@@H]1CO", + "CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccc(C(F)(F)F)cc4Cl)oc23)[C@H]1CO", + "Cc1cccc(Cn2cnc3c(cnn3CCNC(=O)c3c(F)cccc3Cl)c2=O)c1", + "CC(=O)Oc1cc(C)cc2oc(=O)c(CC(=O)NCc3c(F)cccc3Cl)c(C)c12", + "O=S1(=O)CC2N=C(SCc3cccc4ccccc34)N(c3ccc(Cl)cc3)C2C1", + "COc1ccc(Cl)cc1C(=O)Nc1ccc2c(c1)CCCN2C(=O)c1ccco1", + "COc1ccc(Cl)cc1N(CC(=O)Nc1ccc2c(c1)OCO2)S(=O)(=O)c1ccccc1", + "CN(C(=O)c1ccc2ncccc2c1)C1CN(Cc2noc3ccc(Cl)cc23)C1", + "Cc1ccc2nc3sc(C(=O)N4CCN(c5cccc(Cl)c5)CC4)cc3c(=O)n2c1", + "COc1c(C)cnc(Cn2cccc(-c3nc(-c4ccccc4Cl)no3)c2=O)c1C", + "COc1ccc(-c2cc3c(=O)n(CC(=O)Nc4cc(Cl)ccc4OC)ccn3n2)cc1", + "COc1cc(CNc2cccc(-c3nc4ncccc4o3)c2)cc(Cl)c1OCC(N)=O", + "COc1cc(CNc2ccc(Cl)c(-c3nc4ncccc4o3)c2)ccc1OCC(N)=O", + "COc1cc2nccc(Oc3ccc(NC(=O)Nc4cc(C)on4)c(Cl)c3)c2cc1OC", + "COc1ccc(-c2nnc(-c3ccc(C)c(S(=O)(=O)Nc4ccc(Cl)cn4)c3)o2)cc1OC", + "Clc1ccc(-c2nnc(-c3cccnc3N3CCN(c4ccccn4)CC3)o2)cc1", + "C[C@@H]1COC(Nc2ccc3ncnc(Nc4ccc(OCc5nccs5)c(Cl)c4)c3c2)=N1", + "CS(=O)(=O)c1ccc(C(=O)C2=C(Sc3ccccc3)C3CCC(C3)C2=O)c(Cl)c1", + "Cc1ccc(N2CC(C(=O)NCc3cc(-c4ccc(F)cc4F)on3)CC2=O)cc1", + "CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3[nH]ccc23)c1", + "CC(=O)Nc1cc(Oc2ccc3c(nc(Nc4ccc(F)cc4F)n3C)c2C)ccn1", + "O=C(c1nnn(C2CC2)c1C(F)(F)F)N1Cc2ccccc2C(c2ccccc2)C1", + "O=C(Nc1cc(F)cc(F)c1)C1CCCN(c2ccnc(-c3ccc(F)cc3)n2)C1", + "Cc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1ccc(Oc3cccnc3C)nc1)CC2", + "O=C(Nc1cccc(-c2ccc(N3CCOCC3)nn2)c1)c1cccc(C(F)(F)F)c1", + "CC(=O)Nc1cccc(NC(=O)C(C)Sc2nc(-c3ccccc3)cc(C(F)(F)F)n2)c1", + "Cn1c(-c2n[nH]c(=O)c3ccccc23)nnc1N1CCC(c2ccc(C(F)(F)F)cc2)C1", + "COc1ccccc1-c1cc(C(F)(F)F)nc(S(=O)(=O)CCCC(=O)Nc2ccccc2F)n1", + "CC(C)n1nc(-c2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)cc2)c2c(N)ncnc21", + "O=C(COc1ccccc1F)Nc1ccc2c(c1)CN(C(=O)c1cccs1)CC2", + "Cn1ccnc1C(NC(=O)C1CC1c1ccc(C#N)cc1)c1ccccc1F", + "COc1cc(NC(=O)Cn2c(=O)n(-c3ccc(F)cc3)c3ncccc32)cc(OC)c1", + "OCC1(F)CCN(c2nc(-c3ccccn3)nc3scc(-c4ccccc4)c23)C1", + "Cc1ccc(C2Nc3ccc(I)cc3C(=O)N2NC(=O)c2ccncc2)c(C)c1", + "N#Cc1ccc(C2N(c3ccccc3)CCN2c2ccccc2)cc1", + "COc1ccc(-n2cnc3nc4c(c(-c5ccccc5)c32)CCC4)cc1", + "O=C(Cc1ccccc1)NC(c1ccccc1)c1nc2ccccc2[nH]1", + "CCn1cnc2cc(NC(=O)c3ccccc3-c3ccccc3)ccc21", + "Cc1nc2ccc(NC(=O)Cc3cccc4ccccc34)cc2nc1C", + "Cc1cccc(C(=O)Nc2c(-c3ccccc3)nc3cc(C)ccn23)c1", + "CN(Cc1cc2ccccc2[nH]1)C(=O)c1cnccc1Oc1ccccc1", + "O=C1c2ccccc2C(=O)c2c1cccc2-c1cnn(C2CCNCC2)c1", + "COc1ccccc1-c1nc(=Nc2ccccc2)sn1-c1ccccc1OC", + "CC(C)c1ccc(NC(=O)c2cccs2)c(-c2nc3ccccc3[nH]c2=O)c1", + "COc1ccc(-c2cn3c(C)c(C(=O)N4CCc5ccccc54)sc3n2)cc1", + "COc1cc2ncnc(Nc3ccc(Oc4ccccc4)cc3)c2cc1OC", + "COc1ccc(CC2S/C(=N\\N=C\\c3ccco3)N(c3ccccc3)C2=O)cc1", + "O=C(Cc1csc(-c2ccccc2)n1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O", + "Cc1ccccc1-c1nnc(COc2ccc(NC(=O)Cc3cccs3)cc2)o1", + "CCS(=O)(=O)c1ccccc1C(=O)Nc1ccccc1-c1nc2ccccc2[nH]1", + "CN1CC(=O)N2[C@H](c3ccc4c(c3)OCO4)c3[nH]c4ccccc4c3C[C@@H]2C1=O", + "COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1cc(=O)[nH]c2ccccc12", + "O=C(N[C@@H](Cc1ccccc1)C(=O)Nc1ccc2c(c1)OCO2)c1cccnc1", + "CCOc1ccc(-c2[nH]nc3nc(-c4cccc(OC)c4)cc(C(=O)O)c23)cc1", + "COc1cccc(OC)c1C(=O)NCc1ccc(-c2nc3ncccc3o2)cc1", + "CCOc1ccccc1NC(=O)c1cccc(NS(=O)(=O)c2ccc(C#N)cc2)c1", + "Cc1c(CC(=O)NCCc2nc(-c3ccccc3)no2)c(=O)oc2cc(O)ccc12", + "COc1cc(NC2=NS(=O)(=O)c3ccccc32)c(OC)cc1NC(=O)c1ccccc1", + "COc1cc2ncn(-c3cc(OCc4ccccc4S(C)(=O)=O)c(C#N)s3)c2cc1OC", + "Cc1ccccc1-c1noc(-c2sccc2S(=O)(=O)N(C)c2ccc3c(c2)OCCO3)n1", + "O=C1c2ccccc2C(=O)N1C[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1", + "Cc1cccc(-c2nn3c(c2-c2ccnc4ccc(C(N)=O)cc24)CCC3)n1", + "O=C(c1cnc2ccccc2n1)N1CCC(c2ccc3cccnc3n2)CC1", + "CC1(c2cccc(-c3noc(CN4CCc5ccccc5C4=O)n3)c2)NC(=O)NC1=O", + "Cc1cc(NC(=O)c2ccco2)sc1C(=O)NC(C(=O)Nc1cn[nH]c1)c1ccccc1", + "O=C(O)CNC(=O)CC1S/C(=N\\N=C\\c2c(-c3ccccc3)[nH]c3ccccc23)NC1=O", + "Cc1cccc(-c2nnc(-c3nc(NCCc4cnc[nH]4)c4ccccc4n3)o2)c1", + "Cc1ccccc1-n1c(Cn2ncc3c(N)ncnc32)nc2cccc(C)c2c1=O", + "COc1ccccc1-c1nc(Cn2nnc(-c3nc(-c4ccccn4)no3)c2C)c(C)o1", + "O=C(CCc1ccccc1)Nc1ccc2c(c1)Cc1ccccc1-2", + "CCc1ccccc1NC(=O)c1ccc(C(=O)c2ccccc2)cc1", + "CC(NC(=O)C1c2ccccc2Oc2ccccc21)c1ccccc1", + "COc1ccccc1CC(=O)Nc1ccc2c(c1)Cc1ccccc1-2", + "COc1ccc(NC(=O)C2(C)c3ccccc3-c3ccccc32)cc1", + "COc1ccc(/C=C/C(=O)NO)c(-c2ccc(-c3ccccc3)cc2)c1", + "COC(=O)c1ccccc1OC(=Nc1ccc(C)cc1)c1ccccc1", + "COc1cccc(C(=O)Nc2ccc3c(c2)Cc2ccccc2-3)c1OC", + "CCOC(=O)c1ccc(N(C(=O)c2ccccc2)c2ccccc2)cc1", + "Cc1cccc(C(=O)Nc2cccc(OC(=O)c3cccc(C)c3)c2)c1", + "CCOc1ccccc1NC(=O)c1ccccc1C(=O)c1ccccc1", + "Cc1ccccc1C(=O)Nc1ccc(OC(=O)c2ccccc2C)cc1", + "Cc1ccc(N2CC(C(=O)Oc3cccc4ccccc34)CC2=O)cc1", + "CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1", + "COc1ccc(CC(=O)OCc2cc(-c3cc4ccccc4o3)on2)cc1OC", + "COc1cc(Br)cc2cc(C(=O)N3CCN(c4ccc(C)c(Cl)c4)CC3)c(=O)oc12", + "CC1(C)Cc2c(ccc3ccccc23)C(NNC(=O)c2ccc(Br)cc2)=N1", + "O=C(CCn1ccc2c(Br)cccc21)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O", + "O=C(CCn1ccc2ccc(Br)cc21)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O", + "C/C(=N\\NS(=O)(=O)c1ccc(Br)cc1)c1ccc(NC(=O)c2ccccc2C)cc1", + "CCOC(=O)c1nn(-c2cccc(Br)c2)c(=O)cc1OCC(=O)NCc1ccccc1", + "COc1ccc(Br)cc1NC(=O)Nc1cccc2c1ccn2Cc1ccnc(N)c1", + "CCN(C(=O)CO)[C@H]1CN(C(=Nc2cccc(OC(F)F)c2)NC#N)N=C1c1ccc(Cl)c(Cl)c1", + "COc1ccc(N2C(=O)C3CCCCC3C2=O)cc1NC(=O)c1ccc(Cl)cc1Cl", + "O=S(=O)(c1ccc(-c2ccc(Cl)cc2)cc1)N1CCN(c2ccccc2F)CC1", + "O=C(Cc1ccc(F)cc1)N1CCN(c2ccc(=O)n(-c3cccc(Cl)c3)n2)CC1", + "O=C(Cn1cnc(-c2ccccc2)cc1=O)N1CCN(c2ccc(F)c(Cl)c2)CC1", + "O=C(N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1Cl)c1cccnc1", + "COc1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2cccnc2)cc1Cl", + "C[C@H](NC(=O)C(Cc1cc(=O)[nH]c2ccccc12)NC(=O)c1ccc(Cl)cc1)C(=O)O", + "N#Cc1ccc(Cn2cncc2CN2CCN(c3cccc(Cl)c3)C(=O)C2)cc1", + "Cn1c(=O)[nH]c(=O)c2c1nc(N1CCc3ccccc3C1)n2Cc1ccccc1Cl", + "O=C(Cn1nc(C(=O)N2CCCCC2)c2ccccc21)Nc1nc2ccc(Cl)cc2s1", + "C#CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C)c2C)-n2c(C)nnc21", + "O=C(Cc1c[nH]c2ccc(F)cc12)NC1CCCN(Cc2ccc(F)cc2F)C1=O", + "Nc1ncc(-c2ccc(C(=O)N3CCNCC3)cc2)nc1-c1ccc(C(F)(F)F)cc1", + "CC(C)(C(=O)NCC(F)(F)C(F)(F)F)C(=O)N[C@@H]1C(=O)Nc2ccccc2-c2ccccc21", + "Cc1[nH]c2ccccc2c1C1=C(NCCc2ccc(F)cc2)C(=O)N(C)C1=O", + "Cc1ccc2c(c1)CCCN2C(=O)c1ccc(=O)n(Cc2ccc(F)cc2)n1", + "CC(C)Cn1c(-c2ccc(F)cc2)nc2c(c(=O)c3ccccc3n2C)c1=O", + "O=C(c1cccc(F)c1)N1CCCN(C(=O)c2ncsc2-c2ccccc2)CC1", + "O=C(c1ccc(-c2nc3ccc(F)cc3o2)cc1)N1CCN(C(=O)C2(O)CC2)CC1", + "COc1ccccc1CCNC(=O)CSc1nnc2ccc(-c3ccc(F)cc3)nn12", + "COc1ccc(CCNc2ncc3c(=O)n(-c4cccc(F)c4)c(=O)[nH]c3n2)cc1OC", + "CCc1csc(-c2ccc(N3CCN(C(=O)c4ccc(C#N)cc4F)CC3)nc2)n1", + "Cc1ccc(C)c(C(NC(=O)c2ccc(F)cc2)c2ccccc2)c1", + "O=C(CCCc1ccc(-c2ccccc2F)cc1)Nc1ccc(O)cc1", + "O=C(c1cccc(Oc2ccc(F)cc2)c1)N1CCC(c2cccs2)S(=O)(=O)CC1", + "Cc1ccc(C(O)=C2C(=O)C(=O)N(C3CCS(=O)(=O)C3)C2c2ccccc2F)cc1", + "N[C@H](c1cccc2ccccc12)[C@H](N)c1cccc2ccccc12", + "N[C@@H](c1ccc2ccccc2c1)[C@@H](N)c1ccc2ccccc2c1", + "CC(C)Cc1nc2ccccc2c(=O)n1-c1cccc2ccccc12", + "O=C(c1ccccc1)C1N(c2ccccc2)CCN1c1ccccc1", + "CCCCc1nc2ccccc2c(=O)n1-c1ccc2ccccc2c1", + "NC(=O)c1ccccc1NC(=O)c1ccccc1CCc1ccccc1", + "CCn1c2ccccc2c2cc(NC(=O)COc3ccccc3)ccc21", + "CN(C(=O)c1ccccc1)c1ccccc1C(=O)NCc1ccccc1", + "Cc1ccc(NC(=O)c2cccc(NC(=O)Cc3ccccc3)c2)cc1", + "CC1CN(C(=O)Cc2cccc3ccccc23)c2ccccc2NC1=O", + "Cc1ccc(C2=NN(C(=O)c3ccccc3C)C(c3ccco3)C2)cc1", + "COc1ccc(CN2C(=O)C(N)c3ccccc3-c3ccccc32)cc1", + "Cc1cccc(C)c1NC(=O)c1ccccc1NC(=O)c1ccccc1", + "Cc1ccc(C(=O)Nc2cccc(NC(=O)c3ccc(C)cc3)c2)cc1", + "Cc1ccccc1C(=O)Nc1ccccc1NC(=O)c1ccccc1C", + "CC(=O)N(C)c1ccc(NC(=O)c2ccc(-c3ccccc3)cc2)cc1", + "Cc1ccccc1C(=O)Nc1cccc(NC(=O)Cc2ccccc2)c1", + "Cc1ccccc1N1CC(C(=O)Nc2ccc3ccccc3c2)CC1=O", + "COc1ccc(C(CNC(=O)c2cccs2)c2c[nH]c3ccccc23)cc1", + "CCOc1ccccc1C(=O)Nc1cccc(NC(=O)c2ccccc2)c1", + "COc1ccccc1C(=O)Nc1cccc(NC(=O)c2cccc(C)c2)c1", + "COc1ccc(C(CNC(=O)c2ccco2)c2c[nH]c3ccccc23)cc1", + "CCc1nc2ccc(C(=O)N3CCC4(CC3)OC(=O)c3ccccc34)cc2s1", + "CCc1c2c(nc3ccccc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC", + "COc1cc(/C=N/Nc2ccccc2C(=O)O)ccc1OCc1ccccc1", + "COc1ccccc1NC(=O)c1ccc(C(=O)Nc2ccccc2OC)cc1", + "COc1cccc(/C=N/Nc2ccccc2C(=O)O)c1OCc1ccccc1", + "COc1cccc(C(=O)Nc2ccccc2NC(=O)c2cccc(OC)c2)c1", + "O=C(Nc1cccc(NC(=O)C2C3CC4OC(=O)C2C4C3)c1)c1ccccc1", + "CC(=O)c1cccc(NC(=O)c2cc(=O)c(OCc3ccccc3)cn2C)c1", + "O=C(NC(=S)Nc1ccccc1O)c1ccccc1OCCOc1ccccc1", + "Cc1ccc(C)c2sc(N(Cc3ccco3)C(=O)c3cccc(S(C)(=O)=O)c3)nc12", + "CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC", + "CC1(C)CC(=O)c2c(O)cc(OCC(=O)Nc3cccc4ncccc34)cc2O1", + "COc1ccc(S(=O)(=O)N(C(C)=O)c2ccccc2/C=C/c2cc[n+]([O-])cc2)cc1", + "Cc1oc2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2c1C(=O)OC(C)C", + "CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)C(OCCO)c2cc3ccccc3nc2-1", + "CCn1cc(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)c(=O)c2cc3c(cc21)OCO3", + "c1ccc(CNc2nc(NCc3ccccc3)c3ccccc3n2)cc1", + "CCN(CC)c1cc(-c2ccccc2)c(C#N)c2nc3ccccc3n12", + "c1ccc(N2CCN(N=C3c4ccccc4-c4ccccc43)CC2)nc1", + "Nc1ccc2ncnc(NCCc3ccc(Oc4ccccc4)cc3)c2c1", + "CN(C)C(=O)Cn1cc(-c2ccc(-c3cncc4ccccc34)cc2)cn1", + "c1ccc(CCc2nc3nccc(-c4ccc5c(c4)OCCCO5)n3n2)cc1", + "COc1cccc(NC(=O)Nc2cc(-c3cn4ccccc4n3)ccc2C)c1", + "O=C1NC(Cc2c[nH]c3ccccc23)C(=O)NC1Cc1c[nH]c2ccccc12", + "Cc1ccc2nc3c(cc(C(=O)N4CCc5ccccc5C4)n3C)c(=O)n2c1", + "Cc1cccc(NC(=O)Cn2c(=O)n(-c3ccccc3)c3ncccc32)c1C", + "COc1ccc(C2(c3nc(-c4cccc(-c5ccnn5C)c4)no3)CC2)cc1", + "COc1ccc(CNC(=O)Nc2ccccc2-c2cn3ccccc3n2)cc1", + "COc1ccc(NC(=O)CSc2cc(C)nc3c(-c4ccccc4)cnn23)cc1", + "O=C(Cn1c(=O)n(CCc2ccccc2)c(=O)c2ncccc21)NCc1ccco1", + "COc1ccc(OC)c(NC(=O)Cn2cccc2-c2nnc(-c3ccccc3)o2)c1", + "O=C(CC1COc2ccccc2O1)N1CC(n2nc(-c3ccncc3)ccc2=O)C1", + "CCOc1ccc(-c2noc(Cn3nc(-c4cccc(OC)c4)ccc3=O)n2)cc1", + "O=C(CCSc1nc(=O)c2ccccc2[nH]1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O", + "COc1ccc(-c2cc3nc4c(c(=O)n3[nH]2)CN(S(=O)(=O)c2ccccc2)CC4)cc1", + "COc1ccc(-c2nnc(CSc3nc4cc(C(=O)NC5CC5)ccc4s3)o2)cc1OC", + "O=C(c1csc(-c2cc3ccccc3[nH]2)n1)N1CCN(c2ccccc2)CC1", + "c1cncc(Oc2ccc(-c3noc(C4CCCN(c5cnccn5)C4)n3)cc2)c1", + "Cc1cccc(-n2ncc3c(=O)n4c(nc32)SCC4CC(=O)Nc2cccc(C)n2)c1", + "CC(C)(O)c1nc(-c2cccc(CNC(=O)c3cnc(-c4ccccn4)nc3)c2)no1", + "O=C1COc2ccccc2N1Cc1nc(-c2ccc3c(c2)nnn3C2CCCC2)no1", + "Cc1cnc(NC(=O)c2cc(Oc3cnc(C(=O)N(C)C)nc3)c3cc(C)oc3c2)cn1", + "COc1c(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccccc3)cc(=O)c2c1O", + "COc1c(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c2c(=O)cc(-c3ccccc3)oc12", + "COC(=O)[C@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc(=O)c3c(O)c2O)[C@H](O)[C@@H](O)[C@@H]1O", + "COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2OC2OC(C(=O)O)C(O)C(O)C2O)ccc1O", + "Cc1c(C(=O)O)c(O)cc2c1C(=O)c1c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c(O)c1C2=O", + "C/C=C/C1=CC2=CC(=O)C(C)(OC(=O)c3c(C)cc(O)cc3OC)C(=O)C2=CO1", + "COc1cc([C@@H]2c3cc4c(cc3C(=O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC", + "COc1cc(OC)c(OC)cc1/C=N/NC(=O)COc1ccc2ccccc2c1Br", + "Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(I)cc1", + "Cc1cc(C)c(CN2CCc3c(Cl)cc(-c4c(C)noc4C)c(Cl)c3C2=O)c(=O)[nH]1", + "O=C(CCN1CCN(C(=O)OCc2cc(Cl)cc(Cl)c2)CC1)c1ccc2[nH]c(=O)oc2c1", + "Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1", + "O=C1C(NC(=O)C2(c3ccc(F)cc3)CCOCC2)CCN1c1ccc(Cl)c(F)c1", + "Cc1ccc(C)c(NC(=O)N2CCc3c(c(=O)c4ccc(Cl)c(F)c4n3C)C2)c1", + "O=C(O)C1(Cc2cccc(Nc3nccs3)n2)CCC(Oc2cccc(Cl)c2F)CC1", + "O=C(c1ccc(Cl)cc1)N1CCC(=Cc2ccc(C3=NCCO3)cc2)CC1", + "O=C(Nc1ccc(CN2CCOCC2)cc1)c1ccc(-c2cccc(Cl)c2)o1", + "CCOC(=O)C1=C(N)N(c2ccc(Cl)cc2)C2=C(C(=O)CCC2)C1c1cccs1", + "CS(=O)(=O)N(Cc1ccc(C(=O)NCc2ccccc2Cl)cc1)c1ccccc1", + "CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2cc[n+]([O-])cc2)cc1", + "CC(C(=O)Nc1cc(Cl)ccc1Oc1ccccc1)N(c1ccccc1)S(C)(=O)=O", + "CCOC(=O)c1cc2cc(NC(=O)C3CCCN3S(=O)(=O)c3ccc(Cl)cc3)ccc2s1", + "COC(=O)N(CC(=O)O)Cc1cccc(OCc2nc(-c3ccc(Cl)cc3)oc2C)c1", + "C=C1c2c(Cl)ccc(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12", + "CC(=O)Nc1cccc2c(C(=O)N3CCN(c4ccccc4Cl)CC3)ccnc12", + "COc1ccccc1C(=O)N1CCN(c2ccc(=O)n(-c3cccc(Cl)c3)n2)CC1", + "Cc1nn(CCNC(=O)c2c(-c3ccccc3Cl)noc2C)c(C)c1-c1ccco1", + "CC(NC(=O)c1ccccc1)C(=O)N1CCCC1c1nc(-c2cccc(Cl)c2)no1", + "CC(C)Oc1ncc(-c2nc(-c3cccc4c3ccn4CCCC(=O)O)no2)cc1Cl", + "NC(=O)NCCC[C@@H](NC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12)C(=O)O", + "CCCCc1nc(Cl)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1", + "COc1ccc(Cn2nc3[nH]c(=O)n(C)c(=O)c3c2-c2ccnc(NC3CC3)c2Cl)cc1", + "CN1CCN(c2ccc(-c3ccncc3-c3cc(F)c(O)c(F)c3)cc2)CC1", + "O=C(CSc1ncc(CO)n1Cc1c(F)cccc1F)N1CCCc2ccccc21", + "CC1=C(c2ccccc2)S(=O)(=O)N=C1N1CCCN(C(=O)c2cc(F)cc(F)c2)CC1", + "Nc1nccc(C2CCCN(C(=O)c3cccc(NS(=O)(=O)c4ccc(F)c(F)c4)c3)C2)n1", + "Cn1cc(C(=O)N2CC3CN(c4ccc(C(F)(F)F)cn4)CC3C2)c2ccccc21", + "C[C@@H]1CN(Cc2cn[nH]c2-c2ccc(C#N)cc2)CCN1c1ccc(C(F)(F)F)cn1", + "Cc1cccc(Nc2ccc(N3CCN(C(=O)c4cccc(C(F)(F)F)c4)CC3)nn2)n1", + "C=CC(=O)Nc1cc(C)ccc1Nc1nc(Nc2cc(OC)ncc2C)ncc1C(F)(F)F", + "CCOc1cc(=O)[nH]cc1-c1ccc(CC(=O)Nc2cc(C(C)(C)C(F)(F)F)on2)c(F)c1", + "CC1C(Cc2ccccc2)CCN1C(=O)c1cc(F)c2[nH]c(=O)ccc2c1", + "COC(=O)C1CC(Oc2ccccc2F)CN1C(=O)Cc1c[nH]c2ccccc12", + "Cc1cc(CN)cc(C)c1-c1ncn(C)c1-c1ccnc2cc(F)ccc12", + "Cc1cccc(NC(=O)N2CCc3nc(-c4ccc(F)cc4)ncc3C2)c1C", + "COc1ccc(-c2ccc(N3CCN(C(=O)c4cccc(F)c4)CC3)nn2)cc1", + "CN1c2ccc(F)cc2N(CCNC(=O)N(c2ccccc2)c2ccccc2)S1(=O)=O", + "NC(=O)NCCC[C@@H](NC(=O)c1cc(-c2ccc(F)cc2)nc2ccccc12)C(=O)O", + "NC(=O)c1cnc(-c2ccc(C3(N)CCC3)cc2)c(-c2ccccc2)c1", + "O=C(NCc1cccs1)Nc1ccc2c(c1)N(C(=O)c1ccccc1)CCC2", + "Cc1nc(SCCCCN2C(=O)c3ccccc3C2=O)c2c3c(sc2n1)CCC3", + "Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CCC(=O)N3)oc2ccccc12", + "COc1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2cccnc2)cc1", + "O=C(NCc1cccc2ccccc12)NCC1CN(c2ccccc2)C(=O)O1", + "COc1ccc(C2CC(c3ccccc3)=NN2c2ccc(S(N)(=O)=O)cc2)cc1", + "O=C(Nc1ccccc1C(=O)NC1CCCCNC1=O)c1cc2ccccc2s1", + "CCOC(=O)c1cnc2ccc(OCC)cc2c1Sc1nc(C)cc(C)c1C#N", + "C#Cc1cccc(Nc2ncnc3cc4c(cc23)OCCOCCOCCO4)c1", + "COc1ccc2c(ccn2CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c1", + "COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN1Cc2ccccc2C1=O", + "Cc1ccc(CNS(=O)(=O)c2ccc3c(c2)C(=O)N(C)c2ncccc2O3)cc1C", + "Cc1ccc(NC(=O)CSc2nccn(-c3ccc4c(c3)OCCO4)c2=O)c(C)c1", + "CCN1C(=O)c2cc(S(=O)(=O)NCc3cccc(C)c3)ccc2Oc2cccnc21", + "CNCCn1c(=O)c2cc(OC)c(OC)cc2c2cnc3cc4c(cc3c21)OCO4", + "O=C1CCc2ccc(OCC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)cc2N1", + "CCOC(=O)c1ccc(NC(=O)c2nn(-c3ccc(C)cc3)c(=O)cc2OC)cc1", + "COc1ccccc1CCNC(=O)Cn1nc(-c2ccc3c(c2)OCO3)ccc1=O", + "CCCN1C(=O)c2cc(S(=O)(=O)Nc3ccccc3OC)ccc2Oc2cccnc21", + "O=C(NCCc1c[nH]c2ccccc12)C1CC(=O)N(c2n[nH]c3ccccc23)C1", + "N#Cc1ccnc(OCC2CCCN(C(=O)c3cccc(-n4cccn4)c3)C2)c1", + "COc1ccc(C)cc1NC(=O)c1nnn(Cc2ccccc2)c1-n1cccc1", + "Cc1ccc(-n2nnnc2CNC(=O)COc2ccc3ccccc3c2)cc1C", + "CCC(NC(=O)c1nnn(-c2ccccc2OC)c1-c1ccccn1)c1cccs1", + "Nc1c(C(=O)N2CCN(C3c4ccccc4-c4ccccc43)CC2)[nH]c(=O)[nH]c1=O", + "CC(C)c1nc(-c2ccc(C(=O)NCc3noc(COc4ccccc4)n3)cc2)no1", + "COc1ccc(-c2nc(CNC(=O)c3ccc(-c4noc(C(C)C)n4)cc3)no2)cc1", + "Cc1cc(/C=N/NC(=O)c2ccncc2)c(C)n1-c1sc2c(c1C#N)CCCC2", + "Cc1ccc(C(=O)Nc2ccc3c(c2)nc(CSc2nccc(C)n2)n3C)cc1", + "Cc1ccc(C(=O)c2cn(CC3CCC3)c3ccccc3c2=O)cc1", + "CN(Cc1ccccc1)C(=O)c1ccc(OCc2ccccc2)cc1", + "Cc1cccc(NC(=O)COc2ccc(-c3ccccc3)cc2)c1C", + "CCOc1ccccc1NC(=O)Cc1ccc(-c2ccccc2)cc1", + "CCCOc1ccc(C(=O)Nc2ccc3c4c(cccc24)CC3)cc1", + "Cc1ccc(-c2ccc(OCC(=O)Nc3cccc(C)c3)cc2)cc1", + "CCc1ccc(NC(=O)COc2ccccc2-c2ccccc2)cc1", + "O=C(O)CCc1ccc(NCc2cccc(Oc3ccccc3)c2)cc1", + "CCCCc1c(O)[nH]c(-c2ccccc2)c(C(=O)c2ccccc2)c1=O", + "Cc1c(Cc2ccccc2)c(=O)oc2c3c(ccc12)OCN(C1CC1)C3", + "CCOc1ccc(C(=O)CCC(=O)Nc2cccc3ccccc23)cc1", + "Cc1ccccc1C1CCN(C(=O)c2cc(=O)c3ccccc3o2)CCS1", + "COC(=O)C(O)c1c(C)nc2ccccc2c1-c1ccc2c(c1)CCCO2", + "O=C1C2C3c4ccccc4C(c4ccccc43)C2C(=O)N1C(CO)(CO)CO", + "Cc1c(CCC(=O)N[C@H](Cc2ccccc2)C(=O)O)c(=O)oc2cc(O)ccc12", + "COc1ccc2c(C)c(CCC(=O)NC(C(=O)O)c3ccccc3)c(=O)oc2c1", + "CSCC[C@@H](NC(=O)COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1)C(=O)O", + "CC(C)(C)c1ccc(-c2nc3nc(CNc4ccc(Br)cc4)cc(=O)n3[nH]2)cc1", + "O=C1/C(=C/c2ccccc2)C(NC2CCCCC2)c2cc(Br)ccc21", + "O=C(NCc1ccc2c(c1)CCCN2C(=O)C1CCC1)c1cc(F)ccc1Cl", + "CCN1CCN(c2nc3cc(C(=O)OC)ccc3c(=O)n2-c2ccc(F)c(Cl)c2)CC1", + "COc1ccc(Cl)cc1NC(=O)N1CCCC(c2nnc(Cc3ccc(F)cc3)o2)C1", + "O=C(CN1CCC2(CC1)NC(=O)N(Cc1ccc(Cl)cc1)C2=O)Nc1ccccc1F", + "CCCc1nn(C)c(C(=O)Nc2ccc(C(=O)c3ccc(C)cc3)cc2)c1Cl", + "CCOC(=O)C1CCN(c2nc(-c3ccc(Cl)cc3)nc3ccccc23)CC1", + "Cc1ccc2c(c1)c(=O)c1c(n2C)CCN(CC(=O)Nc2ccccc2Cl)C1", + "CCOc1ccc2nc(Cl)c(C3CC(c4ccc(C)cc4)=NN3S(C)(=O)=O)cc2c1", + "O=c1ccc(-c2ccc(Cl)cc2)nn1CCNS(=O)(=O)c1ccc2c(c1)CCCC2", + "COc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCc3ccc(Cl)cn3)cc2)cc1", + "O=C(CS(=O)(=O)c1cn(CC(=O)N2CCCC2)c2ccccc12)Nc1cccc(Cl)c1", + "Cc1cc(C)c2c(n1)oc1c(N3CCN(Cc4ccc(Cl)cc4)CC3)ncnc12", + "Cc1ccccc1-c1ccc(N2CCN(C(=O)Nc3ccccc3Cl)CC2)nn1", + "CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc21", + "CCNC(=O)C[C@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc21", + "Cc1nnc2n1-c1sc(CCC(=O)N3CCOCC3)cc1C(c1ccccc1Cl)=NC2", + "COc1ccc(Cl)cc1NC(=O)C1CCCN(C(=O)c2cc(-c3ccccn3)n[nH]2)C1", + "CCc1nnc(NC(=O)CSc2nnc(CNc3ccc(C)c(Cl)c3)n2-c2ccccc2)s1", + "COc1cc(NC(=O)COc2cc3oc(=O)c(C)c(C)c3cc2Cl)cc(OC)c1OC", + "CNC(=O)c1cn(Cc2cc(F)cc(F)c2)c2cc(C(C)(C)C)ccc2c1=O", + "Cn1cc(CNc2cccc(CN3CCCC3=O)c2)c(-c2cc(F)ccc2F)n1", + "CCCn1c(=O)c(N2CCN(C(=O)c3cc(F)cc(F)c3)CC2)nc2ccccc21", + "O=C(CN1CCCCC1c1nc(-c2ccc(F)cc2)no1)NCc1ccc(F)cc1", + "CCn1cc(-c2cccc(C(F)(F)F)c2)c2sc(C(N)=NC3CCS(=O)(=O)CC3)cc2c1=O", + "COCCOc1ccc(C2NC(=O)NC(C)=C2C(=O)Nc2ccccc2C(F)(F)F)cc1", + "CCc1c(C(=O)N(CC)CC(=O)Nc2c(F)cccc2F)nnn1Cc1ccc(F)cc1", + "O=C(c1ccc(C(F)(F)F)nc1)N1CCC(COc2ccc3nc(C4CC4)cn3n2)CC1", + "O=C(Nc1ccc(CN2CCCC2=O)cc1)C1CC(=O)N(c2ccccc2F)C1", + "O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1", + "COC1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1", + "COC(=O)c1c(NCCN2CCCc3ccccc32)c2cc(F)ccc2[nH]c1=O", + "CC(C)c1ccc(OCC(=O)N2CCc3nc4ccc(F)cn4c(=O)c3C2)cc1", + "COc1cccc(C(=O)CSc2nnc(-c3ccc(F)cc3)n2CC2CCCO2)c1", + "COc1ccc(CN(C(=O)c2cc(S(=O)(=O)Nc3ccccc3F)c[nH]2)C2CC2)cc1", + "CNC(=O)c1cccc(Nc2nccc(N3CC(Oc4ccc(F)cc4C)C3)n2)c1", + "NC(=O)c1cc(NC(=O)N2CCCCCC2c2noc(-c3ccccc3)n2)ccc1F", + "C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCOC)cc3)ncc2F)c1", + "CCCc1nc2c3cc(OC)c(OC)cc3n(CC(=O)Nc3ccc(F)cc3)c(=O)n2n1", + "Cc1cn2c3c(=O)n(CC(=O)c4ccc(F)cc4)c(=O)n(C)c3nc2n1CC1CCCO1", + "C[C@@H]1CN2c3c(cc4c(N5C(=O)OC[C@@H]5C)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1", + "Cc1[nH]ncc1C1CCN(Cc2nc3cc(-c4ccc(F)cc4)sc3c(=O)[nH]2)CC1", + "Cn1ncc2c(N3CCN(c4ccccc4)CC3)nc(Nc3cccc(F)c3)nc21", + "COc1ccc(-c2ncnc(N3CCN(c4nccn5nc(C)cc45)CC3)c2F)cc1", + "COc1ccc(C(=O)NCC(c2cccs2)S(=O)(=O)c2ccc(F)c(C)c2)c(OC)c1", + "COc1cccc(C(=O)NCC(c2ccco2)S(=O)(=O)c2ccc(F)c(C)c2)c1OC", + "C[C@@H]1CCCN1CCc1cc2cc(-c3ccc(C#N)cc3)ccc2o1", + "Cc1c(-c2ccccc2)nc2ccccc2c1C(=O)N1CCCCC1", + "Cc1ccc2nc(-c3ccccc3)cc(C(=O)N3CCCCC3)c2c1", + "CCC(C(=O)Nc1ccc(Cc2ccncc2)cc1)c1ccccc1", + "Cc1ccc(NCC(O)Cn2c3ccccc3c3ccccc32)cc1", + "CC(=O)Nc1ccc(C)c(C(=O)N[C@H](C)c2cccc3ccccc23)c1", + "CCc1ccc(-c2cc(C(=O)N3CCOCC3)c3ccccc3n2)cc1", + "Cc1ccc(-c2cc(C(=O)N3CCOCC3)c3cccc(C)c3n2)cc1", + "CC(C)C(=O)Nc1cccc(NC(=O)Cc2cccc3ccccc23)c1", + "Cc1ccc(OCC(=O)Nc2ccc(Cc3ccncc3)cc2)cc1C", + "CCOc1ccc(C(Cc2ccccc2)NC(=O)c2ccncc2)cc1", + "Cc1ccc(OCc2ccc(C(=O)NCc3cccnc3)cc2)cc1C", + "CCCOc1cccc(C(=O)Nc2ccc(Cc3ccncc3)cc2)c1", + "COc1cc(/C=N/N(c2ccccc2)c2ccccc2)cc(OC)c1OC", + "COc1cc(CC(=O)N2CCc3cc(-c4csc(C)n4)ccc32)cc(OC)c1", + "CC(=O)c1ccc(OCC(=O)NCc2sc(-c3ccccc3C)nc2C)cc1", + "Cc1ccc(COc2cccc(/C=N/NS(=O)(=O)c3ccc(C)cc3)c2)cc1", + "CC(C)(C(=O)NCc1cccc2c1CCOC2)N1C(=O)c2ccccc2C1=O", + "O=c1nc(OC[C@@H]2COCCO2)cc2n1CCc1cc(C#CC3CC3)ccc1-2", + "COC(c1ccccc1)(c1ccccc1)[C@H](Oc1nc(C)cc(C)n1)C(=O)O", + "CC(=O)c1cn(CCC(=O)N[C@@H](Cc2ccccc2)C(=O)O)c2ccccc12", + "O=C(CCc1ccc2c(c1)CCO2)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O", + "CC(=O)Nc1ccc(CC(=O)N2CCCC3(C2)OC(=O)c2ccccc23)cc1", + "COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)NCc2ccccc2)cc1", + "COc1ccc(S(=O)(=O)N2CCN=C2Cc2cccc3ccccc23)cc1OC", + "Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)CN(C(=O)c2ccco2)CC3)c(C)c1", + "COc1ccc(N2CCCS2(=O)=O)cc1NC(=O)Cc1cccc2ccccc12", + "CN(C)CCN1C(=O)C(=O)C(=C(O)c2ccccc2)C1c1ccc2c(c1)OCO2", + "COC(=O)c1ccc(NC(=O)CCCCCN2C(=O)c3ccccc3C2=O)cc1", + "O=C(NCC(=O)N1CCC2(CC1)OC(=O)c1ccccc12)OCc1ccccc1", + "CCCOc1cccc(C(=O)Nc2cc(NC(=O)c3ccco3)ccc2OC)c1", + "COc1cccc(-c2nc(CC(=O)N[C@@H](Cc3ccccc3)C(=O)O)cs2)c1OC", + "COc1ccc(-c2nc(CC(=O)N[C@@H](Cc3ccccc3)C(=O)O)cs2)cc1OC", + "COc1ccc(C)cc1S(=O)(=O)Nc1ccc2c(c1)N(C(=O)c1ccco1)CCC2", + "COc1ccc(C(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2cccs2)CCC3)c(OC)c1", + "COc1cc(OC)nc(O[C@H](C(=O)O)C(OC)(c2ccccc2)c2ccccc2)n1", + "COC(=O)c1sccc1S(=O)(=O)N(CC(=O)Nc1ccccc1OC)c1ccc(C)cc1", + "C=C1c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12", + "CCn1/c(=N\\N=c2\\ccc3ccccc3n2CC)ccc2ccccc21", + "Cc1cc(C#N)ccc1C(=O)N1CCC(Cc2nc3ccccc3[nH]2)CC1", + "CC(C)OC(=O)N[C@H]1Cc2c(n(Cc3ccccn3)c3ccc(C#N)cc23)C1", + "CCc1cc(-c2[nH]nc(N)c2-c2nc(C)cs2)c(O)cc1OCc1ccccc1", + "Cc1cc(C)nc(SCc2ccc(C(=O)NCCc3c[nH]c4ccccc34)o2)n1", + "CCc1nn2c(CNS(=O)(=O)c3ccc4c(c3)CCC4)c(-c3ccccc3)nc2s1", + "CC1Oc2ccccc2N(CC(=O)NCc2ccccc2Cn2ccnc2)C1=O", + "Cc1c(NC(=O)c2cnn(-c3ccccc3)c2)cccc1C(=O)N1CCOCC1", + "O=C1Nc2ccccc2OC1CC(=O)N1CCC(c2c[nH]c3ncccc23)CC1", + "COCc1cc(=O)n(CC(=O)Nc2ccc3c(c2)CCC3)c(-c2ccncc2)n1", + "O=C(N1CC(c2nc(-c3ccncc3)no2)C1)C1(c2ccccc2)CCOCC1", + "CC(C)Oc1ccc(C(=O)N2CC(n3nc(-c4ccccc4)ccc3=O)C2)cn1", + "Cc1nn(CCNC(=O)Cn2c(=O)oc3ccccc32)c(C)c1-c1ccccc1", + "O=C(NCCc1c[nH]c2ccccc12)c1cc(-c2cccs2)n(C2CCS(=O)(=O)C2)n1", + "O=C1Nc2ccc(CN3C(=O)CSC3=O)cc2/C1=C/c1cc(CN2CCOCC2)c[nH]1", + "COc1ccc2nc(N(CCn3cccn3)C(=O)COc3ccccc3OC)sc2c1", + "COC(=O)c1cccc(C(=O)NC2CCN(C(=O)c3cc(-c4cccs4)[nH]n3)CC2)c1", + "COc1ccc(S(=O)(=O)c2c(N)n(CC3CCCO3)c3nc4ccccc4nc23)cc1", + "COc1ccc(N2CC(c3nnc(NC(=O)COc4ccc(C)cc4)o3)CC2=O)cc1", + "COc1ccc(-c2noc(C3CCCN3C(=O)Nc3ccc4c(c3)OCCO4)n2)cc1", + "Cn1ccc(C(=O)N2CCCCC2C(=O)Nc2nc3cc4c(cc3s2)OCCO4)cc1=O", + "CCc1nccn1S(=O)(=O)c1ccc(Oc2ccc(S(=O)(=O)n3ccnc3CC)cc2)cc1", + "Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCCNC1", + "Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2[C@@H]1CCCNC1", + "C[C@@H]1CC(=O)Nc2cccc(-c3ccc4c(c3)c(-c3cnn(C)c3)nn4C)c2N1", + "COc1ccc(Nc2nc(N3CCOCC3)c3cnn(-c4ccccc4)c3n2)cc1", + "CCOc1ccccc1N1CCN(c2ncncc2-c2nc(-c3cccs3)no2)CC1", + "C=CC(=O)N1CC[C@H](n2nc(C#Cc3cc(OC)cc(OC)c3)c3c(N)ncnc32)C1", + "COc1cc(Nc2nc(NCc3ccccc3)c3nccnc3n2)cc(OC)c1OC", + "CCn1c(CSc2nc(C)cc(C)n2)nc2cc(NC(=O)c3cccnc3)ccc21", + "Cc1csc(-c2ccc(N3CCN(C(=O)c4nn(C)c5ccccc45)CC3)nc2)n1", + "C(=N/NC1=NCCN1)\\c1c2ccccc2c(/C=N/NC2=NCCN2)c2ccccc12", + "COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccc(O)cc3)cc(=O)c2c1O", + "COc1c(O)cc2c(c1O)C(=O)OC(C)C2Oc1cc2c(c(O)c1OC)C(=O)OC(C)C2O", + "COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(-c3ccc(O)c(O)c3)cc(=O)oc2c1", + "COc1cc(O)c2c(=O)c(-c3ccc(O)cc3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)coc2c1", + "COc1cc(O)c2c(=O)c(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(-c3ccc(O)cc3)oc2c1O", + "COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2occ(-c3ccc(O)cc3)c(=O)c2c1O", + "COc1cc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c(O)c1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O", + "COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O", + "COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1O", + "COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O", + "COc1c(-c2ccc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)oc2cc(O)cc(O)c2c1=O", + "COc1c(O)cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1O", + "COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2OC2OC(CO)C(O)C(O)C2O)ccc1O", + "COc1cc(O)c2c(=O)c(OC3OC(CO)C(O)C(O)C3O)c(-c3ccc(O)c(O)c3)oc2c1", + "COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c1O", + "COc1ccc(/C=C/C(=O)c2ccc(OC)c3c2OC(C)(C)C=C3)cc1", + "COc1cc([C@@H]2c3cc4c(cc3[C@H](O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC", + "COc1cc(C2c3cc4c(c(O)c3CC3COC(=O)C32)OCO4)cc(OC)c1OC", + "COc1ccc2oc3c(OC)c4c(c(O)c3c(=O)c2c1OC)C1CCCC(C)(O4)O1", + "COc1cc([C@@H]2c3cc4c(cc3[C@@H](O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC", + "COc1ccc(-c2coc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3c2=O)cc1", + "COc1ccc(-c2coc3c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)ccc3c2=O)cc1", + "Brc1ccc(-c2cn3c4ccccc4nc3n2CCCN2CCOCC2)cc1", + "CC1(C)c2nc(-c3ccc(F)cc3)c(Nc3ccc(Cl)cc3)n2CCN1C(=O)CN", + "COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC(=O)N1CCN(C)C[C@H]1C", + "CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1", + "O=C(CCc1c[nH]c2ccccc12)N1CCC(O)(c2ccc(Cl)cc2)CC1", + "CCN1C(=O)NC(c2ccc(Cl)cc2)C(C(=O)OCCOc2ccccc2)=C1C", + "CCOC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)COc1ccc(Cl)c(C)c1", + "O=C(Cn1cc(S(=O)(=O)Cc2ccccc2Cl)c2ccccc21)NCC1CCCO1", + "CCOC(=O)c1cc(-c2ccc(OC)cc2)nn1C[C@H](O)COc1ccc(Cl)cc1", + "CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12", + "Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCN(Cc2nc(C3CC3)cs2)CC1", + "O=C(CSc1ccccc1)N1CCCN(Cc2nc(-c3ccc(Cl)cc3)no2)CC1", + "COc1cc(Cl)ccc1C(=O)N1CCN(c2ccc(-c3nc(C)c(C)s3)cn2)CC1", + "COc1ccc(NC(=O)Cn2c(Nc3cc(C)cc(C)c3)nc(C)cc2=O)cc1Cl", + "CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1", + "Cc1cc(Nc2ccccc2)nc(N2CCN(C(=O)Nc3ccc(Cl)cc3)CC2)n1", + "CN1CC(C(=O)N2CCCN(c3ccc(F)c(F)c3)CC2)c2ccccc2C1=O", + "NC(=O)c1c(NC(=O)C2CCCN(C(=O)c3cc(F)cc(F)c3)C2)sc2c1CCCC2", + "CCN(CC)C(=O)Cn1cc(S(=O)(=O)CC(=O)Nc2ccc(F)cc2F)c2ccccc21", + "CN(C)C(=O)c1cccnc1N1CCC(c2ncc(-c3ccc(F)c(F)c3)[nH]2)CC1", + "CC1(C)c2nc(-c3ccc(F)cc3)c(Nc3ccc(F)cc3)n2CCN1C(=O)CN", + "FC(F)(F)c1c(N2CCC(c3ccccc3)CC2)ccn2c(CC3CC3)nnc12", + "Cn1nc(C2CCN(Cc3cccc(C(F)(F)F)c3)CC2)n(-c2ccccc2)c1=O", + "C[C@H](NC(=O)CCC(F)(F)F)C(=O)N[C@@H]1C(=O)N(CCO)c2ncccc2-c2ccccc21", + "CC1(N)CCN(c2cccnc2NC(=O)c2nc(-c3ncccc3C(F)(F)F)cnc2N)CC1", + "Cc1ncoc1-c1nnc(SCCCN2C[C@@H]3C[C@]3(c3ccc(C(F)(F)F)cc3F)C2)n1C", + "O=C(CN1CCC(CN2Cc3ccccc3C2=O)CC1)c1ccc(F)cc1", + "O=C(NCCc1c[nH]c2ccc(F)cc12)C1(c2ccccc2)CCOCC1", + "CC(=O)N1c2ccc(S(=O)(=O)N3CC4(CCC4)c4c(F)cccc43)cc2CC1C", + "COc1ccc(F)cc1S(=O)(=O)NCC(c1cccs1)N1CCc2ccccc2C1", + "Cc1nc(Nc2ccc(F)cc2)nc(N2CCc3ccccc3C2C)c1C", + "C[C@@H](c1ccc(-c2ccccc2)c(F)c1)c1cc(/N=C(\\N)N2CCOCC2)on1", + "CCOc1ccccc1C(=O)N1CCN(c2nccn2-c2ccccc2F)CC1", + "O=C(Cn1nc(C(=O)N2CCOCC2)cc1-c1cccs1)NCCc1ccc(F)cc1", + "COc1ccc(F)cc1S(=O)(=O)N1CCN(c2ccc(-c3ccccc3C)nn2)CC1", + "CCS(=O)(=O)N1CCCc2cc(NC(=O)c3cc(-c4ccc(F)cc4)nn3C)ccc21", + "CC(Cc1ccccc1)NC(c1ccccc1)c1ccccc1", + "CC1=CC(=C(c2ccc(N)c(C)c2)c2ccc(N)c(C)c2)C=CC1=N", + "CCCC(=O)N(Cc1cccc2[nH]ccc12)Cc1cccc2[nH]ccc12", + "Cc1ccccc1Cn1cc(-c2ccncc2)cc1C(=O)NCC1CC1", + "Cc1cccc(CC(=O)N2CC(n3c(C4CC4)nc4ccccc43)C2)c1", + "Cc1nccn1CC1CN(C(=O)C(c2ccccc2)c2ccccc2)C1", + "Cc1cccc(-c2cc(C(=O)N3CCN(C)CC3)c3ccccc3n2)c1", + "Cc1ccc(NC(=O)N2CCn3cccc3C2c2ccccc2)cc1C", + "CC1CN(C(=O)CCCc2nc3ccccc3c(=O)[nH]2)Cc2ccccc21", + "Cn1c(=O)ccc2ccc(NC(=O)NC3(C)CCCc4ccccc43)cc21", + "Cc1ccccc1-c1noc(CN2CCOC3(CCc4ccccc43)C2)n1", + "CCN(C(=O)Cn1nc(-c2ccc(C)c(C)c2)ccc1=O)c1ccccc1", + "CC(C)CC(C(=O)Nc1cccc2[nH]ccc12)N1Cc2ccccc2C1=O", + "COCCn1cc(C(=O)NCCc2c[nH]c3ccccc23)c2ccccc21", + "CC(C)C[C@@H](C(=O)Nc1ccc2[nH]ccc2c1)N1Cc2ccccc2C1=O", + "COCCn1c(C(=O)NCCc2c[nH]c3ccccc23)cc2ccccc21", + "CCc1ccc(C(C)NC(=O)c2ccnc3c(NC(C)=O)cccc23)cc1", + "CC(C)CCN1C(=O)CCc2cc(NC(=O)c3ccc(C#N)cc3)ccc21", + "Cc1cccc(-c2noc(C3CCCN3C(=O)C(C)c3ccccc3)n2)c1", + "O=C1N=C(N2CCN(CCO)CC2)S/C1=C\\c1ccc(-c2ccccc2)cc1", + "Cc1cccc(NC2=NC(=S)N(c3cccc(C(=O)O)c3)C23CCCCC3)c1", + "COc1cccc(Nc2cc(C(=O)N3CCSCC3)nc3ccc(C)cc23)c1", + "CC(=O)Nc1c(C)ccc(CNC(=O)CSc2nc(-c3ccccc3)cs2)c1C", + "CN1C(=O)c2ccc(C(=O)N3CCC(N(C)c4ccccc4)CC3)cc2C1=O", + "O=C1Cc2cc(CCCC(=O)Nc3ccccc3N3CCCC3=O)ccc2N1", + "COc1cn(CC(=O)N2CC=C(c3c[nH]c4ccccc34)CC2)c(C)cc1=O", + "Cc1cccc(-c2cc3ccc(N(C)C)cc3c(NC(=O)CCC(=O)O)n2)c1", + "CC(C)Cn1nc(CC(=O)NCC(=O)c2ccccc2)c2ccccc2c1=O", + "CCCc1nnc(-c2cc3ccccc3n2Cc2cc(OC)cc(OC)c2)o1", + "O=C(COc1ccccc1)N1CCC(Cc2nnc(-c3ccccc3)o2)CC1", + "COc1ccccc1N1CCN(C(=O)c2cc(-c3ccc(C)cc3)on2)CC1", + "COc1ccc(CCC(=O)NCCn2nc(-c3ccccc3)ccc2=O)cc1", + "NC(=O)C1CCN(C2CC(=O)N(c3ccccc3Sc3ccccc3)C2=O)CC1", + "Cc1cc(C)c2sc(N3CCN(C(=O)c4ccc5c(c4)OCCO5)CC3)nc2c1", + "CC(C)(C)OC(=O)N1CCc2cccc(C(=O)Nc3nc4ccccc4s3)c2C1", + "COc1cccc(C(=O)Nc2c3c(nn2-c2cc(C)cc(C)c2)CSC3)c1OC", + "O=C(CSc1nc(-c2ccccc2)[nH]c1S(=O)(=O)c1ccccc1)N1CCCCC1", + "CC(=O)NS(=O)(=O)c1ccc(N=c2ssc3c2-c2cc(C)ccc2N(C)C3(C)C)cc1", + "C=CCOc1cc(OC)ccc1C(=O)NC(C)c1nc(Cc2ccccc2)no1", + "C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1", + "Cc1ccc2c(c1)C(=O)NC1(CCN(C(=O)c3ccc4c(c3)OCO4)CC1)N2C", + "C=C(C)COc1ccc(-c2nc(N)ncc2Oc2ccccc2OCC)c(O)c1", + "CC(C)C[C@H](NC(=O)Cn1nc(-c2cccc3ccccc23)ccc1=O)C(=O)O", + "COc1ccccc1CCNC(=O)c1nn(-c2ccccc2C)c(=O)cc1OC", + "COC(=O)c1ccc(N=C2SC(C(=O)NCCc3ccccc3)CC(=O)N2C)cc1", + "Cc1cc2c(cc1S(=O)(=O)N1CCCC1C(=O)N1CCc3ccccc31)OCC(=O)N2", + "O=c1c2ccccc2ncn1CC1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1", + "CN(C)CCCN(C(=O)C1COc2ccccc2O1)c1nc2cc3c(cc2s1)OCO3", + "COc1cc(NC(=O)C2C3C=C[C@]4(CN(c5cc(C)on5)C(=O)C24)O3)cc(OC)c1OC", + "Cc1nc(NCc2cccc(N3CCCCC3=O)c2)cc(-c2ccccn2)n1", + "CC1(C)CNc2cc(NC(=O)c3cccnc3NCc3ccncc3)ccc21", + "CCn1nnc(NCc2c(OCc3ccc(C)cc3)ccc3ccccc23)n1", + "CC(C)CC(N)c1noc(-c2nn(Cc3ccccc3)c(=O)c3ccccc23)n1", + "O=C(O)CCNc1cc(N2CCc3ccccc3CC2)nc(-c2ccccn2)n1", + "CC1(C)CN(C(=O)c2ccc(-c3cccc4nc(NC(=O)C5CC5)nn34)cc2)C1", + "O=C(O)CCNc1cc(N2CCc3ccccc3CC2)nc(-c2cccnc2)n1", + "COc1cccc(C2N=C(Nc3ccc(C)cc3C)Nc3nc(C)cc(=O)n32)c1", + "C=CC(C)(C)[C@@]12C[C@H]3C(=O)N/C(=C\\c4cnc[nH]4)C(=O)N3[C@@H]1Nc1ccccc12", + "O=C(O)c1ccccc1Nc1ccnc(Nc2ccc(N3CCCCC3)cc2)n1", + "O=C(O)c1cccc(Nc2ccnc(Nc3ccc(N4CCCCC4)cc3)n2)c1", + "CC(C)[C@@H](C(=O)NCCc1c[nH]c2ccccc12)n1nnc2ccccc2c1=O", + "O=C(c1cnc2ccccc2n1)N1CCC(COc2ccc(C3CC3)nn2)CC1", + "CCC(Sc1nnc2c3ccccc3n(CC)c2n1)C(=O)Nc1ccccc1OC", + "CSc1cccc(NC(=O)C2CCN(C(=O)c3cc(-c4ccncc4)n[nH]3)CC2)c1", + "COc1cccc2cc(-c3nnc(SCC(=O)Nc4ccccc4C(C)C)n3N)oc12", + "CC1(c2ccc(CNC(=O)Nc3ccc(N4CCCC4=O)cc3)cc2)NC(=O)NC1=O", + "O=C(NCC(=O)N1CC(n2cc(COc3ccccc3)nn2)C1)OCc1ccccc1", + "Cc1ccccc1-c1nc2cnccn2c1NCCC(=O)NC(C)c1cccs1", + "CCn1c(SCC(=O)NCCc2ccccc2)nnc1-c1c[nH]c2ccccc12", + "CN1CCN(c2nc(Nc3ccccc3)c3cnn(-c4ccccc4)c3n2)CC1", + "Cc1ccc(-c2nn(C(C)(C)CNC(=O)c3ccncc3)c3ncnc(N)c23)cc1", + "CCn1nnc2c(N3CCN(C(=O)COc4ccc5ccccc5c4)CC3)ncnc21", + "Cc1cc(C)n(-c2ccc(=O)n(CCNC(=O)CCn3cnc4ccccc4c3=O)n2)n1", + "Cn1c(=O)c2c(ncn2CC(=O)Nc2ccccc2-c2cn3c(n2)CCCC3)n(C)c1=O", + "Cc1cc(C)n(-c2cc(NCCNC(=O)c3sc(-c4ccccc4)nc3C)ncn2)n1", + "CCn1c(SCC(=O)Nc2nnc(SCc3cccc(C)c3)s2)nnc1-c1ccc(N)cc1", + "O=C1/C(=C/c2ccccc2)C(NC2CCCCC2)c2ccccc21", + "O=C1/C(=C\\c2ccccc2)C(NC2CCCCC2)c2ccccc21", + "Cc1cccc(CCC(=O)N[C@H](C)c2cccc3ccccc23)c1", + "CC(NCc1ccc(-c2ccccc2)cc1)C(O)c1ccccc1", + "CCOc1ccc(CNC(c2ccccc2)c2ccccc2)cc1", + "CC(O)(CCc1ccccc1)CNC(=O)c1cccc2ccccc12", + "CCCCc1c(O)cc(-c2ccccc2)n(Cc2ccccc2)c1=O", + "O=C(O)CN(C(=O)OCC1c2ccccc2-c2ccccc21)C1CCCC1", + "CCCc1cc(=O)oc2c(CN[C@H](Cc3ccccc3)C(=O)O)c(O)ccc12", + "CC(C)C[C@@H](NCc1c(O)ccc2c(-c3ccccc3)cc(=O)oc12)C(=O)O", + "CCOCCn1ccc2c(OCC(=O)c3ccc(OC)cc3)cccc2c1=O", + "COc1oc(C2C/C(=C/C(C)=C/c3ccc([N+](=O)[O-])cc3)CO2)c(C)c(=O)c1C", + "COC(=O)c1c(C)oc2ccc(N(C(=O)C3CCCCC3)S(=O)(=O)c3cccs3)cc12", + "COc1ccc(S(=O)(=O)C(CNC(=O)c2cccc(OC)c2OC)c2cccs2)cc1", + "COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CCN1C", + "COc1ccc2c(c1OC)C(=O)OC2C1c2c(cc3c(c2OC)OCO3)CCN1C", + "COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC1CCN(C)CC1", + "COc1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)NC2CCCCC2)cc1Br", + "COc1ccc(Cl)cc1C(=O)N1CC(C)N(C(=O)c2cc(Cl)ccc2OC)CC1C", + "NC(=O)[C@H]1CCN(c2ncnc(N)c2F)C[C@@H]1N1CCC[C@@H](Nc2cc(Cl)cc(C(F)(F)F)c2)C1=O", + "CC(C)c1ccc(Nc2nc(Nc3ccc(F)c(Cl)c3)nc(N3CCOCC3)n2)cc1", + "CN1CCCC(n2nc(Cc3ccc(Cl)cc3)c3ccccc3c2=O)CC1", + "Cc1cccc(NC(=O)CCc2nc3cc(Cl)ccc3n(CC(C)C)c2=O)c1", + "CN1C(=O)C2CCCCN2c2ccc(C(=O)NCCc3ccc(Cl)cc3)cc21", + "O=C(C1CC(=O)N(c2ccc(Cl)cc2)C1)N1CCC(CSc2ccccn2)CC1", + "Cn1cc(-c2cccs2)nc1CCNC(=O)C1(c2ccc(Cl)cc2)CCCC1", + "O=c1[nH]c2ccccc2n1CCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1", + "CCn1c(=O)c(N2CCN(C(=O)COc3ccc(Cl)cc3C)CC2)nc2ccncc21", + "O=C(C1CCCN(c2nc3cccnc3s2)C1)N1CCN(c2cccc(Cl)c2)CC1", + "COc1ccc(C(=O)CC(SCC(NC(C)=O)C(=O)O)c2ccc(Cl)cc2)cc1OC", + "CC1CN(C(=O)C2(c3ccc(F)cc3F)CCOCC2)CCN1c1nccn2cnnc12", + "CC(C)Oc1ccc(C(=O)N2CCN(Cc3nnnn3-c3ccc(F)c(F)c3)CC2)cc1", + "CNC(=O)N1CCCC(c2cccc(C(=O)NCc3ccc(C(F)(F)F)cc3)c2)C1", + "COc1ccc(CC(=O)N2CCC3CN(c4ccc(C(F)(F)F)cn4)CC32)cc1C", + "Cn1c(CN2CCN(CC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)nc2ccccc21", + "O=C(CCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1", + "CCN1CCN(c2c(S(=O)(=O)c3ccc(C)cc3)cnc3ccc(F)cc23)CC1", + "CCS(=O)(=O)N1CCCc2cc(NC(=O)C3CC(=O)N(c4ccc(F)cc4)C3)ccc21", + "CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2ccccn2c1C(=O)N/N=C/c1cccc(F)c1", + "CN1CC(C(=O)N2CCCN(c3ccc4nnc(-c5cccc(F)c5)n4n3)CC2)CC1=O", + "CCn1nccc1C(=O)NC1CCN(c2nc3c(s2)c(C)nn3-c2ccc(F)cc2)CC1", + "c1ccc(-c2cc(CCC3CCNCC3)c3ccccc3n2)cc1", + "CCn1cc2c3c(cccc31)CN(C(=O)Cc1ccccc1C)CC2", + "Cc1ccc(-c2cc(C(=O)N(C)Cc3ccccc3)c(C)[nH]2)cc1C", + "Cc1cc(NCCc2ccccc2)cc(=O)n1CCc1ccccc1", + "O=C(O)CN(CC(=O)O)c1ccccc1OCCOc1ccccc1N(CC(=O)O)CC(=O)O", + "Cc1ccc(C)c2c(C)c(C(=O)N3C[C@@H](N)[C@H](c4ccccc4)C3)oc12", + "CCn1cc(C(=O)NCC2(C(O)c3ccccc3)CC2)c2ccccc21", + "O=C(NCc1ccc(CN2CCCC2=O)cc1)c1cccc2c1CCC2", + "CN(CCC=C1c2ccccc2COc2ccccc21)C1CCNC1=O", + "Oc1c(CN2CCCC2)cc(COCc2ccccc2)c2cccnc12", + "Cc1ccc(/C(=C\\CN2CCCC2)c2cccc(/C=C/C(=O)O)n2)cc1", + "COc1ccc(-c2cc(C(O)C3CCCCN3)c3ccccc3n2)cc1", + "COc1cccc(CN2C(=O)C3CCCC3=Nc3cc(C)c(C)cc32)c1", + "O=C(NCCc1c[nH]c2ccccc12)C1(c2ccccc2)CCOCC1", + "CCOC(=O)c1cnc2c(C)cc(C)cc2c1NCCc1ccccc1", + "O=C1CC(N2CCC(Cc3ccccc3)CC2)C(=O)N1c1ccccc1", + "CCCC(=O)N(Cc1cc2ccccc2[nH]c1=O)c1ccc(C)c(C)c1", + "CCOc1cccc(CNCc2ccccn2)c1OCc1ccccc1", + "CN(C)C(CNC(=O)COc1ccc2ccccc2c1)c1ccccc1", + "CCCn1cc2c3c(cccc31)CN(C(=O)c1ccc(OC)cc1)CC2", + "COC(CNC(=O)NC(c1ccccc1)c1ccccc1)c1ccc(C)s1", + "COc1ccccc1C1(CNC(=O)C2CN(C)C(=O)c3ccccc32)CC1", + "Cc1ccc(C(=O)N2CCC(NC(=O)C3Cc4ccccc4O3)CC2)cc1", + "COc1ccc2c(c1)C(C(=O)N1CCNC(=O)C1c1ccccc1C)CC2", + "Cc1ccccc1C(=O)NC1CCN(C(=O)C2COc3ccccc32)CC1", + "CCOc1ccccc1CCNC(=O)/C=C/c1c[nH]c2c(OC)cccc12", + "COc1ccc(C(=O)N2N=C3CC(C)(C)OCC3C2c2ccccc2)cc1", + "COc1ccc2oc(-c3ccc(CNC(=O)C4CCCCC4)cc3)nc2c1", + "CC(C)c1cccc2c(=O)c(C(=O)N[C@H](CO)Cc3ccccc3)c[nH]c12", + "COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1c(C)cc(C)cc1C", + "COc1ccc(CCn2c(C)nc(=O)c(-c3ccccc3)c2C)cc1OC", + "CCOc1ccccc1C(=O)Nc1ccc2c(c1)CCCN2C(=O)C1CC1", + "Cc1ccc(-c2csc3ncn(CC(=O)OC4CCCCC4)c(=O)c23)cc1C", + "CCC1CCc2nc3sc(C(=O)c4cc(OC)ccc4OC)c(N)c3cc2C1", + "COC(=O)[C@H](CCSC)NC(=O)c1cc2ccccc2n1Cc1ccccc1", + "c1cc2c(cc1OC1CCCCO1)nnc1cc(OC3CCCCO3)ccc12", + "CC(C)[C@H](NC(=O)Cn1ccc2cc(OCc3ccccc3)ccc21)C(=O)O", + "CC(C)[C@H](NC(=O)Cn1ccc2ccc(OCc3ccccc3)cc21)C(=O)O", + "CN1CC[C@]23C(=O)C[C@H]4C(=CCO[C@H]5CC(=O)N(c6c(O)cccc62)[C@H]3[C@H]54)C1", + "CCC1(C)Cc2c(sc3nc(SCC(=O)OC)n(Cc4ccccc4)c(=O)c23)CO1", + "CCOc1cc([C@H](CS(C)(=O)=O)N2C(=O)c3cccc(NC(C)=O)c3C2=O)ccc1OC", + "CCOc1cc([C@@H](CS(C)(=O)=O)N2C(=O)c3cccc(NC(C)=O)c3C2=O)ccc1OC", + "CCOc1cc(C(CS(C)(=O)=O)N2C(=O)c3cccc(NC(C)=O)c3C2=O)ccc1OC", + "C[C@H]1c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21", + "CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12", + "CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12", + "NCC1CCN(c2cnc(-c3ccccc3)c(-c3ccccc3)n2)CC1", + "c1ccc(-c2cn3c4ccccc4nc3n2CCN2CCCCC2)cc1", + "Cc1cccc(C)c1NC(=O)CNC(=O)c1cnn(Cc2ccccc2)c1C", + "CN(C)c1cccc(CCc2nc(C3CC(=O)N(c4ccccc4)C3)no2)c1", + "N#Cc1ccc(OC2CCN(C(=O)NC(c3ccccc3)C3CCC3)C2)nc1", + "Cc1cc(C)nc(Nc2ccc(C(=O)N[C@H](CO)Cc3ccccc3)cc2)n1", + "CC(=O)c1cccc(NC(=O)Cn2cc(-c3ccc(C)cc3)c(N(C)C)n2)c1", + "Cn1ccc(CN2CCC(n3nc(-c4ccccc4)ccc3=O)CC2)cc1=O", + "CC(C)c1ccc(-c2nc(C(=O)NCCC(=O)NCc3cccnc3)cs2)cc1", + "CN(CC1CCN(c2ccncc2)CC1)C(=O)c1cccc(Oc2nccs2)c1", + "COc1ccccc1-c1ccc(N2CCC(NC(=O)Cc3ccsc3)CC2)nn1", + "COc1ccccc1N1CCN(C(=O)Cc2csc(Nc3ccccc3)n2)CC1", + "CCc1nn2c(CNS(=O)(=O)Cc3ccc(C)c(C)c3)c(-c3ccccc3)nc2s1", + "COc1ccccc1CNC(=O)C1CCCN(C(=O)c2ccc3[nH]ncc3c2)C1", + "CN(Cc1ccc(C(=O)NC2CC2)cc1)C(=O)c1cccc(N2CCNC2=O)c1", + "COc1cccc(C(=O)NCC(=O)N2CCC(c3c[nH]c4ncccc34)CC2)c1", + "Cc1cnc(OCC23CCCC2CN(C(=O)Cc2noc4ccccc24)C3)nc1", + "COc1cccc(-c2noc(C3CCCN3C(=O)Nc3cc(C)cc(C)c3)n2)c1", + "CCOc1ccc(CC(=O)N2CC(C)C(c3nc(-c4cccnc4)no3)C2)cc1", + "CC(=O)Nc1nc2ccc(-c3cnc(C)c(NC(=O)OC4CCCCC4)c3)cc2s1", + "N#Cc1cc2c(nc1N1CC3CN(S(=O)(=O)Cc4ccccc4)CC3C1)CCOC2", + "CS(=O)(=O)N1CCN(c2ccccc2NC(=O)CSc2nc(-c3ccccc3)cs2)CC1", + "O=C1CCCCN1C1CCN(S(=O)(=O)c2cnc3onc(-c4ccccc4)c3c2)CC1", + "CCOc1ccc(C(=O)Cn2nc3n(CCC(C)C)c(=O)c4sccc4n3c2=O)cc1", + "COCCNC(=O)c1c(NC(=O)c2cc(-c3ccccc3O)n[nH]2)sc2c1CCCC2", + "COc1ccc(C)cc1NC(=O)Cn1nc(C(=O)N2CCOCC2)cc1-c1cccs1", + "CCOC(=O)C1CCN(C(=O)Cn2nc(C)c3sc(-c4ccccc4)nc3c2=O)CC1", + "O=C(c1ccco1)N1CCN(c2ccc3cc(S(=O)(=O)N4CCCC4)ccc3n2)CC1", + "Cc1nc(-c2cc(S(=O)(=O)N3CCC(C(=O)N4CCc5ccccc54)CC3)c(C)s2)no1", + "COc1ccc(C2C(C(=O)Nc3cccc(C(=O)NC(N)=O)c3)CCC(=O)N2C)cc1", + "Cc1cc(C)cc(OCC(=O)Nc2nonc2NC(=O)COc2cc(C)cc(C)c2)c1", + "COC(=O)C1CCN(C(=O)c2cn(C)c3c(=O)n(Cc4ccccc4)c(=O)[nH]c23)CC1", + "COc1cc(C(=O)N2CCC(n3cnc4ncccc4c3=O)CC2)cc(OC)c1OC", + "c1cc(OCCN2CCCCC2)cc(-c2n[nH]c3ccc(-c4ncn[nH]4)cc23)c1", + "C[C@H]1CCCN1Cc1nc2ccc(NC(=O)c3ccc4c(cnn4C)c3)cc2[nH]1", + "Cn1nc2c(c1NC(=O)C(=O)N1CCc3c(cnn3-c3ccccc3)C1)CCCC2", + "Cc1ccnc(Nc2ccc(N3CCN(C(=O)COc4ccccc4)CC3)nn2)c1", + "CCc1ccccc1-n1nnnc1SCC(=O)NCCc1c[nH]c2cc(OC)ccc12", + "COc1ccc2c(CCNC(=O)C(C)Sc3nnnn3-c3cccc(C)c3)c[nH]c2c1", + "CC1CCCN(c2nn3c(C(=O)NCCc4c[nH]c5ccccc45)cc(=O)nc3s2)C1", + "COc1ccc(C2C(C(=O)NCc3nnnn3-c3ccccc3)CCC(=O)N2C)cc1", + "Nc1c(C(=O)NCc2ccco2)c2nc3ccccc3nc2n1CCN1CCOCC1", + "COC(=O)c1ccc(Nc2nc(Nc3cccc(OC)c3)nc(N3CCOCC3)n2)cc1", + "CCOC(=O)N1CCN(C(=O)c2nnn(-c3ccccc3OC)c2-c2ccccn2)CC1", + "c1ccc(Cn2c(CSc3nnnn3C3CCCCC3)nc3ccccc32)cc1", + "Cc1cc(C)n(-c2cc(OCC3CCN(c4ncnc5cnccc45)CC3)ncn2)n1", + "O=C(CCc1nnc2ccc(NCc3ccco3)nn12)N1CCN(c2ccccn2)CC1", + "CCc1cnc(N2CCC(c3nc(COc4ccc(-n5cnnn5)cc4)cs3)CC2)nc1", + "CN(C)c1nc(N)nc(CSc2nnc(CCc3ccccc3O)n2-c2ccccc2)n1", + "COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1", + "COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1", + "COc1cc(OC)c2c(c1CC=C(C)C)O[C@H](c1ccccc1)CC2=O", + "CSc1ccc(C(=O)/C=C/c2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1", + "COc1c2c(cc3c1-c1c(cc4c(c1OC)OCO4)CC(C)C(C)C3)OCO2", + "COc1c2c(cc3c1-c1c(cc4c(c1OC)OCO4)C[C@H](C)[C@H](C)C3)OCO2", + "C=CC1(C)CC(=O)C(C(CO)COC(C)=O)C12C(=O)Oc1cccc(C)c1C2=O", + "C/C=C/C1=CC2=C(CO1)C(=O)C(C)(OC(=O)c1c(C)cc(O)cc1OC)C(O)C2", + "C/C=C/C1=CC2=C(CO1)C(=O)C(C)(O)C(OC(=O)c1c(C)cc(OC)cc1O)C2", + "COC1=C(OC)C(=O)[C@@]23C(=C1)C[C@@H](C)[C@@]2(C)[C@@H](O)c1cc2c(c(OC)c13)OCO2", + "C/C=C/C1=CC2=C(CO1)C(=O)[C@](C)(O)[C@H](OC(=O)c1c(O)cc(OC)c(O)c1C)C2", + "C/C=C(\\C)C(=O)OC(COc1c2occc2c(OC)c2ccc(=O)oc12)C(C)(C)O", + "C=C1C(=O)OC2C=C(C)C3=CC(=O)C(C)(CC(OC(=O)/C(C)=C/COC(C)=O)C12)O3", + "COC1(CC(O)C(=O)O)C(=O)c2c(O)c3c(c4c(C)cc(O)c1c24)OC(C)C3(C)C", + "COc1cc(-c2oc3c(OC)c(OC)cc(OC)c3c(=O)c2OC)cc(OC)c1OC", + "COc1c(O)ccc2c1C(=O)c1c(O)cc(C)cc1[C@@H]2[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O", + "COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2c1C(=O)C[C@@H](c1ccccc1)O2", + "COc1ccc(-c2oc3c(OC)c(OC)c(OC)c(OC)c3c(=O)c2OC)cc1OC", + "CCOC(=O)c1c(CSc2ccccc2)n(C)c2cc(Br)c(O)c(CN(C)C)c12", + "COc1cccc(/C=N/NC(=O)C2CCN(Cc3ccc(F)cc3Cl)CC2)c1OC", + "Cc1cnc(NC2CCOCC2)nc1-n1cnc(C(=O)N[C@H](CN)c2cc(F)cc(Cl)c2)c1", + "OCCN1CCN(CC/C=C2/c3ccccc3Sc3ccc(Cl)cc32)CC1", + "Cc1ccc(Nc2nc(Nc3cc(Cl)ccc3C)nc(N3CCOCC3)n2)cc1C", + "Cc1cc(C)n(-c2cc(N3CCN(C(=O)COc4ccc(Cl)cc4)CC3)nc(C)n2)n1", + "Cc1cc(OC2CCN(C(=O)CCc3ccc(C(F)(F)F)cc3)CC2)cc(=O)n1C", + "CC(C)(O)C1CCC(Nc2ccc3ncc(-c4cccc(C(F)(F)F)c4)n3n2)CC1", + "CC1(C(=O)NCc2cccc(F)c2)CCCN(C(=O)CSc2ccccc2)C1", + "O=C(NCC1(C(O)c2ccccc2)CC1)c1cc(F)ccc1N1CCOCC1", + "Cc1cccc(OCC(=O)NC2CCCC(OC(=O)Nc3ccc(F)cc3)C2)c1", + "CN(CCOc1ccccc1F)C(=O)[C@@H]1C[C@@H](O)CN1C(=O)OCc1ccccc1", + "COc1ccc(C(=O)NC2CCCC(OC(=O)Nc3ccc(F)cc3)C2)c(OC)c1", + "COc1cc(C(=O)OCC(=O)N2CCN(c3ccccc3F)CC2)cc(OC)c1OC", + "Cc1[nH]c(/C=C2\\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NCCN1CCCC1", + "Cc1cc(-c2nc(-c3ccc(F)cc3)no2)c(C)n1CC(=O)N1CCCC(C)C1", + "Cc1nc2cc(F)ccc2c(=O)n1CC1CCN(Cc2cc(C3CC3)on2)CC1", + "CCCCN1CCN(S(=O)(=O)c2ccccc2-c2nc(-c3ccc(F)cc3)no2)CC1", + "CC1CCCCN1CCNS(=O)(=O)c1ccccc1-c1nc(-c2ccc(F)cc2)no1", + "COCCOc1cc(F)c2c(Nc3ccc(NC(=O)OC(C)(C)C)cc3)ncnc2c1", + "CC(=O)N1CCc2c(c(Nc3ccc(-c4cnn(C)c4)cc3F)nn2[C@H]2CCOC2)C1", + "CCOc1ccc(-n2nnnc2CN2CCN(C(=O)COc3ccccc3F)CC2)cc1", + "CCOCCn1c(=O)c2c(nc(-n3nc(C)cc3C)n2Cc2ccccc2F)n(C)c1=O", + "COc1cc(N2CCOCC2)ccc1Nc1ncc(F)c(Nc2ccccc2NS(C)(=O)=O)n1", + "Cn1cccc1C(CNC(=O)c1ccc2ccccc2c1)N1CCCC1", + "CCC(C(=O)NCCc1ccc(-c2ccnn2C)cc1)c1ccccc1", + "O=C(CCCc1ccccc1)NCCCn1ccnc1-c1ccccc1", + "Cn1ccc2cc(CCC(=O)N3CCN(c4ccccc4)CC3)ccc21", + "Cc1nc2ccccc2n1C1CCN(C(=O)CCCc2ccccc2)C1", + "Cc1ccccc1C1(C(=O)NC2CCN(C(=O)c3ccncc3)CC2)CC1", + "CCOc1cccc2[nH]cc(CC(=O)NCC3(c4ccccn4)CCC3)c12", + "O=C(CCC1CCNC1)Nc1ccc(C(=O)N2CCc3ccccc32)cc1", + "O=C1C(c2cccnc2)N(CC2CCCCC2)C(=O)CN1c1ccccc1", + "O=C(c1cc2c(s1)CCCCC2)N1CCC(n2c(=O)[nH]c3ccccc32)CC1", + "CC(C)CN1C(=O)CSC(C(=O)N2Cc3ccccc3C2)C1c1ccncc1", + "Cc1cc(C)c(NC(=O)CC2SC(Nc3ccc(C)c(C)c3)=NC2=O)c(C)c1", + "COc1cccc(-c2cc3nc(SCCN4CCCC4)n(C4CC4)c(=O)c3s2)c1", + "COc1ccccc1N1CCN(C(=O)CCc2sc(C)nc2-c2cccs2)CC1", + "COc1ccc(C(=O)Nc2ccccc2C(=O)N2CCN3CCCC3C2)cc1", + "O=C(NCc1cccc(NC(=O)C2CCC2)c1)NC1c2ccccc2CC1O", + "CN(C)C(=O)Cc1ccc(NC(=O)C2CCCN2C(=O)c2ccccc2)cc1", + "O=C(NCc1ccccc1)C1CCN(C(=O)NC2COc3ccccc32)CC1", + "COc1ccccc1C(NC(=O)N1CCN(C2CC2)C(=O)C1)c1ccccc1", + "COc1ccc(OCCN2CCN(C(=O)c3cc4ccccc4[nH]3)CC2)cc1", + "O=C(/C=C/c1ccc(CN(CCO)CCc2c[nH]c3ccccc23)cc1)NO", + "CCc1ccc(NC(=O)c2c(C)oc3ncn(C4CCCCC4)c(=O)c23)cc1", + "Cc1cc(NC(=O)CN2CC(C)CC(C)C2)nc2c1c(=O)oc1ccccc12", + "COc1ccc2c3c([nH]c2c1)C(C=C(C)C)N1C(=O)C2CCCN2C(=O)C1C3", + "COc1ccc(CNC(=O)[C@H](NC(=O)c2cc3ccccc3[nH]2)C(C)C)cc1", + "CCCN(c1ccc(OCC)cc1)c1nc(C(=O)OCC)nc2ccccc12", + "COc1ccc2c(c1)C1(CCN(C(=O)NCCc3ccccc3)C1)C(=O)N2C", + "CCc1ccc(NC(=O)Cn2c(C(C)C)nc3cc4c(cc32)OCCO4)cc1", + "COc1ccc(-c2csc3ncnc(N4CCOCC5(CCOCC5)C4)c23)cc1", + "Cc1cccc(-c2noc(C3CCCN3S(=O)(=O)c3cc(C)c(C)cc3C)n2)c1", + "COc1ccc(CN2C(=O)CS/C2=N\\N=C(/C)c2ccc(OC(C)C)cc2)cc1", + "Cc1cc(C)c(NC(=O)CSc2nnc(COc3c(C)cccc3C)o2)c(C)c1", + "COc1ccc2sc(N(CCN3CCOCC3)C(=O)c3ccc(SC)cc3)nc2c1", + "O=C(NCc1ccc2c(c1)OCCO2)NC1CCN(C(=O)c2ccccc2)CC1", + "CCOc1ccccc1C(=O)N1CCCC1C(=O)Nc1cccc(C(=O)NC)c1", + "COc1ccc(C(=O)N2CCCC2)cc1NC(=O)N[C@H]1c2ccccc2C[C@H]1O", + "O=C(NC1CCN(C(=O)c2ccoc2)CC1)C1CCCN1C(=O)c1ccccc1", + "CCOC1CC(NC(=O)c2cccc(NC(=O)c3cccnc3)c2)C12CCCO2", + "O=C1Nc2nc(-c3c(O)cccc3OCC3CC3)cc([C@@H]3CCCNC3)c2CO1", + "COc1ccc(C(=O)N2CCN(c3ccc4c(c3)CCC(=O)N4)CC2)cc1OC", + "COc1cc(NC(=O)Nc2ccc3c(c2)CCCN3C(=O)C2CC2)cc(OC)c1", + "O=C(CC1NC(=O)N(CCc2ccccc2)C1=O)N[C@H](CO)Cc1ccccc1", + "COc1ccc(-c2nnc(-c3ccc(C)c(S(=O)(=O)N4CCCCCC4)c3)o2)cc1", + "CC(=O)c1ccc(N2CCN(C(=O)c3cccc(N4CCCS4(=O)=O)c3)CC2)cc1", + "O=C(NC1CC(=O)N(C2CCCCC2)C1)c1ncoc1-c1ccc2c(c1)OCCO2", + "Cc1oc(C2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)nc1C(=O)N1CCCC1", + "COc1cccc(-c2noc(C3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)n2)c1OC", + "COc1ccccc1-c1nnc(-c2ccc(OC)c(S(=O)(=O)N3CCCCCC3)c2)o1", + "CC(=O)Nc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCCc2c[nH]c3ccccc23)cc1", + "CCOc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc4[nH]c(=O)sc4c3)CC2)cc1", + "COC(=O)c1cc(OC)c(OC)cc1NC(=O)NCCc1c[nH]c2ccc(OC)cc12", + "COc1ccc(N2C(=O)C(C)(C)CS2(=O)=O)cc1S(=O)(=O)NCCc1c[nH]c2ccccc12", + "C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)Nc4cccc(C(=O)O)c4)C3)[C@H](C)[C@H]12", + "O=C(CN1CCCCC1)N1N=C2c3ccccc3CCC2C1c1cccs1", + "CCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccc(CN)cc1", + "CN1CCN(C=Nc2nc3c(c(-c4ccccc4)c2C#N)CCCC3)CC1", + "O=C(c1ccc(NCC2CC2)nc1)N1CCC(c2c[nH]c3ncccc23)CC1", + "O=C(c1ccnn1C1CCCC1)N1CCN(c2cncc3ccccc23)CC1", + "Cc1cncn1C1CCN(C(=O)c2cn(CCCC#N)c3ccccc23)CC1", + "Cc1cc(C)c2c(N3CCCC3)nc(C(=O)N(C)Cc3ccccc3)nc2n1", + "CN(C)CCCn1cnc2cc(NC(=O)Cc3c[nH]c4ccccc34)ccc21", + "Cc1[nH]c2ccccc2c1CC(=O)NC(CC(C)C)c1nnc2ccccn12", + "Cc1cc(C)nc(NC(Cc2ccccc2)C(=O)NCCc2ccncc2)n1", + "O=C(NC1CCN(c2cc3c(nn2)CCCC3)CC1)c1cccc2[nH]ccc12", + "NCCOc1ccc(Nc2ncc3ccc(=O)n(C4CC5CCC4C5)c3n2)cc1", + "Cc1ccc2cc(CCC(=O)N3CCCN(c4ncccn4)CC3)c(=O)[nH]c2c1", + "O=C1CN(C2CCN(c3cc(C4CCC4)ncn3)CC2)C(=O)N1c1ccccc1", + "C=CC(C)(C)C12CC3C(=O)NC(Cc4cnc[nH]4)C(=O)N3C1Nc1ccccc12", + "CCOC(=O)c1nc2cc(C)c(C)cc2nc1N1CCN(c2ccccn2)CC1", + "Cc1cnc(OCC23CCCC2CN(C(=O)c2nn(C)c4ccccc24)C3)nc1", + "Cc1cc(C)n(-c2nc(-c3ccccc3)cc(=O)n2CC(=O)NCC2CCCO2)n1", + "COc1cc(=O)n(C)cc1C(=O)N1CC2CN(c3nc4ccccc4n3C)CC2C1", + "Cc1ccc2nc(N3CCS(=O)(=O)c4ccccc4C3)nc(NCC3(N)COC3)c2c1", + "CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=S)N1CCN(c2ccccn2)CC1", + "COc1ccc(CCNC(=O)CSc2nnc3n2CCN3c2ccccc2)cc1OC", + "CN1C(=O)C[C@@H](CNC(=O)CCCN2C(=O)c3ccccc3C2=O)[C@@H]1c1nccn1C", + "CC(=O)N1CCC(NC(=O)C2CCCCN2C(=O)c2ccc(=O)[nH]n2)c2ccccc21", + "CNC(=O)Nc1cc(Oc2cncc(C)c2)c(-c2ccc(OCC(C)(C)O)nc2)cn1", + "COC(=O)c1ccc(COc2ccc(-c3nnn(CC(=O)NC(C)(C)C)n3)cc2)cc1", + "COc1ccc(-c2cc3nc4c(c(=O)n3[nH]2)CCN(C(=O)NCC2CCCO2)C4)cc1", + "Cc1ccccc1OCC(O)Cn1c(NCc2ccco2)nc2c1c(=O)n(C)c(=O)n2C", + "O=C(C1CCN(c2nc3ccc(-c4cccnc4)nc3s2)CC1)N1CCCCC1", + "CC(C)C(NC(=O)c1ccccc1-n1cnnn1)c1nc2ccccc2n1C(C)C", + "CCOc1ccccc1NC(=O)N1CCN(c2ccc(Nc3cccnc3)nn2)CC1", + "COc1ccc(C)cc1NC(=O)N1CCN(c2ccc(Nc3ccccn3)nn2)CC1", + "COc1ccc2c(=O)n(CC3CCN(c4c(C)c(C)nc5ncnn45)CC3)cnc2c1", + "CN1CCN(Cc2ccc(NC(=O)c3[nH]ncc3Nc3ncnc4[nH]ccc34)cc2)CC1", + "OC(CC#CCN1CCCCC1)(c1ccccc1)c1ccccc1", + "O=C(NCCC1=CCCCC1)C(c1ccccc1)c1ccccc1", + "O=C(O)C1CCCN(CCC=C(c2ccccc2)c2ccccc2)C1", + "COc1ccc(CNCCC(c2ccc(C)cc2)c2ccco2)cc1", + "CC1(C)CCC(C)(C)c2cc(C(=O)Nc3ccc(C(=O)O)cc3)ccc21", + "CC1(C)CCC(C)(C)c2cc(NC(=O)c3ccc(C(=O)O)cc3)ccc21", + "CC(NC(=O)C1(c2ccccc2)CCCC1)C1COc2ccccc2O1", + "Cc1cccc(C2(NC(=O)C3CCS(=O)(=O)c4ccccc43)CCCC2)c1", + "COC(=O)c1ccccc1C(=O)c1ccc(OCCN2CCCCC2)cc1", + "CC[C@H](C)[C@@H](C(=O)O)N(C)C(=O)OCC1c2ccccc2-c2ccccc21", + "CC1(C)CCc2cc(CC(=O)N[C@@H](Cc3ccccc3)C(=O)O)ccc2O1", + "COC(=O)c1ccccc1NC(=O)COc1ccc(C2CCCCC2)cc1", + "C[C@H](C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)CCC(=O)O)C(=O)O", + "COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2", + "COc1cc(CNC2CN3CCC2CC3)ccc1OCc1c(F)cccc1Cl", + "O=C(COc1coc(CN2CCN(c3cccc(Cl)c3)CC2)cc1=O)N1CCCC1", + "COc1cc(NC(=O)Cn2c3ccc(Cl)cc3c(=O)n2C(C)(C)C)cc(OC)c1OC", + "Clc1ccc(-c2cc3c(N4CCN(C5CCCCC5)CC4)nccn3n2)cc1", + "CCOC(=O)COc1ccc2c(c1)C[C@@H](NC[C@H](O)c1cccc(Cl)c1)CC2", + "Fc1ccc(C2CCCN(CCN3CCCC3)c3cc(F)ccc32)cc1", + "CC(=O)Nc1sc2c(c1C(c1ccc(OC(F)F)cc1)N1CCOCC1)CCCC2", + "O=c1[nH]c(N2CCC3(CC2)CN(CCO)c2cc(F)cc(F)c23)nc2c1CCCC2", + "CC(C)Cn1ncc2cc(Oc3ccc(F)cc3F)c(C(=O)NCCN(C)C)cc21", + "O=C(CSc1nc(=O)n(CCN2CCOCC2)c2c1CCCC2)Nc1ccc(F)c(F)c1", + "CC(C)n1c(N2CC3CN(C(=O)c4cn(C)nc4C(F)F)CC3C2)nc2ccccc21", + "C[C@H](NC(=O)[C@H]1CNC[C@@H]1c1ccc(C(F)(F)F)cc1)c1ccc(N(C)C)cc1", + "CC(C)(C(=O)N1CCC(CNC(=O)c2ccccn2)CC1)c1ccc(F)cc1", + "O=C1NCN(c2ccccc2)C12CCN(CCCOc1ccc(F)cc1)CC2", + "Cc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc(C(=O)NCC(C)(C)C)cn1", + "COc1cccc(CNC(=O)N2CCC(C(=O)NCc3ccc(F)cc3)CC2)c1", + "O=C(NCc1ccc(Oc2cccnc2)c(F)c1)N1CCC(C2CCOCC2)C1", + "O=C(Nc1ccc(SCCCC(=O)N2CCN(c3ccccc3F)CC2)nn1)C1CC1", + "CC1CCN(C(=O)C2CCCN(C(=O)c3nnc(C(=O)Nc4ccc(F)cc4)s3)C2)CC1", + "COCCn1c(C(=O)N2CCN(c3ccccc3F)CC2)cc2c(=O)n(C)c(=O)n(C)c21", + "COc1ccc(CCNC(=O)N2CCN(Cc3nnnn3-c3cccc(F)c3)CC2)cc1", + "Cc1cc(C)cc(C(O)CNC(=O)C2(c3ccc(F)cc3)CCOCC2)c1", + "CCOC(=O)C1=C[C@]2(CC)CCCN3CCc4c(n1c1ccccc41)[C@@H]32", + "CCCCNc1ccc(NCCCC)c2c1C(=O)c1ccccc1C2=O", + "Cc1cccc(CC(=O)Nc2ccc3c(c2)N(C(=O)C(C)(C)C)CC3)c1", + "CC(=O)N(c1ccccc1)C1CC(C)N(C(=O)C(C)C)c2ccccc21", + "O=C(Cc1ccccc1)N[C@@H](Cc1ccccc1)C(=O)N1CCCCC1", + "COCC1CCN(C(=O)c2ccc(C(=O)NCc3cccc(C)c3)cc2)C1", + "CCC1Oc2cc(C(C)NCCc3ccc4c(c3)CCO4)ccc2NC1=O", + "C/C=C1/CN2CCc3c([nH]c4ccccc34)[C@@H]2C[C@@H]1/C(=C/OC)C(=O)OC", + "COc1ccc(CCCOC(Cn2ccnc2)c2ccc(OC)cc2)cc1", + "CC1=CC(C)(C)N(C(=O)CN2C(=O)C3CCCCC3C2=O)c2ccccc21", + "CCOc1ccc(C(=O)Nc2ccc3c(c2)N(C(=O)C(C)C)CCC3)cc1", + "CCc1cccc(OCC(=O)Nc2cccc(C(=O)N3CCCCC3)c2)c1", + "COc1ccc(NC(=O)c2ccc(C(C)(C)C)cc2)cc1N1CCCC1=O", + "C=C[C@H]1CN2CCc3c([nH]c4ccccc34)[C@H]2C[C@@H]1/C(=C\\OC)C(=O)OC", + "CC1(CNC(=O)c2ccc(CN3CCCCC3=O)cc2)OCCc2sccc21", + "Cc1ccc(N2CC(CNS(=O)(=O)c3ccc4c(c3)CCCC4)CC2=O)cc1", + "O=C(c1ccccc1)N1CCCc2ccc(NS(=O)(=O)C3CCCCC3)cc21", + "COCC1(O)CCN(C(=O)c2ccsc2NC(=O)c2ccc3c(c2)CCC3)CC1", + "COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1", + "CCc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCCc2c[nH]c3ccccc23)cc1", + "COc1ccc(OCC(=O)N2CCc3cc(S(=O)(=O)NC4CCCC4)ccc32)cc1", + "CCOC(=O)c1c(NC(=O)Cc2ccc3c(c2)OCO3)sc2c1CCN(C(C)C)C2", + "COC(=O)c1c(NC(=O)Cc2ccc3c(c2)OCO3)sc2c1CC(C)(C)NC2(C)C", + "COc1ccc(C(=O)N2CCc3cc(S(=O)(=O)NC4CCCC4)ccc32)c(OC)c1", + "CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)C2CCCCC2C(=O)O)cc1", + "COC1(CNC(=O)C2c3ccccc3Oc3ccccc32)CCN(S(C)(=O)=O)CC1", + "O=C(CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1)N1CCCCCC1", + "COc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCCc2c[nH]c3ccccc23)cc1C", + "CCOc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCCc2c[nH]c3ccccc23)cc1", + "CC(C)(C)c1ccc(=O)n(C2CCN(C(=O)c3cccc4[nH]ccc34)CC2)n1", + "Cc1nc(NC(=O)CN2CCc3ccccc3C2)nc2c1C(=O)CC(C)(C)C2", + "O=C(NCCn1cccc1)C1CCC(Cn2cnc3ccccc3c2=O)CC1", + "Cc1nn(Cc2ccccc2)c(C)c1C1COCCN1C(=O)CCc1cncs1", + "CCCN1CCN(C(=O)c2ccc3c(c2)Sc2ncccc2C(=O)N3CC)CC1", + "CC(C)N1C(=O)c2cccnc2Sc2cc(C(=O)N3CCCN(C)CC3)ccc21", + "O=C(CNC(=O)C1CCCN(C(=O)c2ccncc2)C1)NCCc1ccccc1", + "Cc1ccc(N2CCCC(NC(=O)c3cccnc3N3CCOCC3)C2=O)cc1", + "O=C(CCNC(=O)C1CCCN1C(=O)Cc1ccccc1)NCc1cccnc1", + "CN1CCCC1C(=O)N1CCN(C(=O)c2ccc(Oc3ccccc3)cn2)CC1", + "CCCc1ccc(OCC(=O)N(Cc2nc(-c3cccnc3)no2)C(C)C)cc1", + "COc1ccccc1C(=O)Nc1cc2c(cc1N1CCCCC1)n(C)c(=O)n2C", + "CC1(C)Oc2ncnc(N)c2N=C1c1ccc(C2CCC(CC(=O)O)CC2)cc1", + "Cc1ccc(N2CCN(CC(=O)N3CCC(Oc4ccc(C)cn4)C3)C2=O)cc1", + "COC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(C(C)C)nc2c1c(C)nn2C", + "CCc1cnc(OC2CCN(C(=O)C3CC(=O)N(c4ccccc4)C3)CC2)nc1", + "COc1ccc(CNC(=O)N(Cc2ccco2)Cc2nn(C)c3c2CCC3)cc1", + "CC(=O)N(CC1CCCO1)c1nc(C)c(C(=O)NCCc2c[nH]c3ccccc23)s1", + "CCN1CCCC1CNS(=O)(=O)c1ccccc1-c1nc(-c2ccc(C)cc2)no1", + "CC1CCN(CCNS(=O)(=O)c2ccccc2-c2nc(-c3ccccc3)no2)CC1", + "COc1ccc(NS(=O)(=O)c2cc(-c3nc(C)c(C(=O)N4CCCC4)s3)n(C)c2)c(OC)c1", + "Cc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3cc(-c4noc(C5CC5)n4)sc3C)CC2)o1", + "CN1CCC(CNC(=O)c2ccccc2SCc2cn3ccccc3n2)CC1", + "CCn1cc(-c2nn(C)cc2C(=O)NC2CCCN(c3ccc(C)cc3)C2=O)cn1", + "CCCNC(=O)c1cn2ncnc(Nc3cc(C(=O)NC4CC4)ccc3C)c2c1C", + "CC[C@H](Nc1cc(C)nc2c(-c3ccc(OC)cc3C)c(C)nn12)c1nc(C)no1", + "COCCNc1nc2ccc(C#CC3(O)CCCCC3)cc2n1-c1ccnc(N)n1", + "Cc1ccn(CC(C)NC(=O)c2cc3c(=O)n(CC(C)C)c4ccccc4n3n2)n1", + "CC(C)n1c(N2CC3CN(C(=O)Cn4ncccc4=O)CC3C2)nc2ccccc21", + "COc1ccccc1-c1cc(C(=O)N2CCCC(N(C)c3ncc(C)cn3)C2)[nH]n1", + "Cc1cc(C)n(-c2cc(OCC3CCN(C(=O)Nc4ccccc4)CC3)ncn2)n1", + "COc1ccc(CCC(=O)N2CCN(c3cnn4c(C5CC5)nnc4c3)CC2)cc1", + "CC(C)OCCCNC(=O)CCc1nnc2c3cc(-c4ccccc4)nn3ccn12", + "CCn1cc(S(=O)(=O)N2CC3CN(c4ccc(-c5ccccc5)nn4)CC3C2)nc1C", + "O=S(=O)(c1ccc2c(c1)CCCC2)N1CCN(Cc2nnnn2-c2ccccc2)CC1", + "O=C(CN1CCCCCC1)Nc1ccc(NC(=O)Cn2nc3ccccn3c2=O)cc1", + "COc1ccc(NC(=O)c2cn(-c3cc(N4CCCC(C)C4)ncn3)cn2)c(OC)c1", + "COc1ccccc1NC(=O)N1CCC(n2nc(-n3nc(C)cc3C)ccc2=O)CC1", + "COc1cc(C(=O)N2CC3CN(c4ncnc5c4ncn5C)CC3C2)cc(OC)c1OC", + "Cn1c(=O)c2c(nc3n2CC(C(C)(C)C)=NN3CC(=O)OCc2ccccc2)n(C)c1=O", + "O=C(C1CCN(S(=O)(=O)c2ccc(-c3ccn[nH]3)o2)CC1)N1CCN(c2ccccn2)CC1", + "CCCCCc1c(C)nn(-c2nc(CC(=O)Nc3nc4ccccc4[nH]3)cs2)c1C", + "CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](O)COc1c2ccoc2cc2oc(=O)ccc12", + "CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(O)COc1c2ccoc2cc2oc(=O)ccc12", + "COc1cc2c(c(OC)c1CC=C(C)C)C[C@H](c1ccc(O)cc1O)CO2", + "COC1=C(C)C(=O)c2c(cc(O)c3c2OC(C)C3(C)CCC=C(C)C)C1=O", + "CCCc1c(OCCCOc2ccc(OCC(=O)O)cc2)ccc(C(C)=O)c1O", + "COc1cc(C(=O)COCC(=O)c2cc(OC)c(C)cc2OC)c(OC)cc1C", + "CCCC1=CC2=C(CO1)C(=O)C(C)(OC(=O)c1c(C)cc(OC)cc1O)C(O)C2", + "CCCC1=CC2=C(CO1)C(=O)C(C)(O)C(OC(=O)c1c(C)cc(OC)cc1O)C2", + "COc1c(C)c(O)c(C)c(C)c1C(=O)Oc1c(C)c(C)c(C(=O)O)c(OC)c1C", + "C=CC[C@]12C[C@@H](OC)C(=O)C(OC)=C1O[C@@H](c1cc(OC)c3c(c1)OCO3)[C@@H]2C", + "CC(C)C(=O)OC1c2cc3ccc(=O)oc3cc2OC1C(C)(C)OC(=O)C(C)C", + "CCCC(=O)c1c(O)c(C)c(O)c(CC2=C(O)C(C)(C)C(=O)C(C(C)=O)=C2O)c1O", + "COC(=O)N[C@@H](C)CNc1nccc(-c2cn(C(C)C)nc2-c2cc(Cl)cc(NS(C)(=O)=O)c2F)n1", + "Cc1ccc(N(CC(=O)NC2CCCCC2)S(=O)(=O)c2ccc(Cl)cc2)cc1C", + "CN(c1ncc(Cl)cn1)C1CCN(C(=O)COc2cccc3c2OC(C)(C)C3)CC1", + "CC(C)C[C@@H](C(=O)Nc1ccn(C[C@@H](O)CO)n1)N1CC(Oc2ccccc2Cl)=CC1=O", + "Cc1nc(N2CCN(C)CC2)c2nc(-c3ccccc3Cl)n(C3CCOCC3)c2n1", + "O=C(CCC1CCN(c2cc(NC3CC3)ncn2)CC1)NCc1cc(F)ccc1F", + "CC(F)(F)c1ccc(Cn2cc(CCNC(=O)C34CCC(C(=O)O)(CC3)CC4)nn2)nc1", + "CN(C)CCCn1c2c(c(SCC(=O)Nc3ccc(OC(F)(F)F)cc3)nc1=O)CCCC2", + "O=C(c1cc2n(n1)CCCO2)N1CCC(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)CC1", + "CC(C)(C(=O)NCc1ccc(OCc2cccc(F)c2)cc1)N1CCOCC1", + "CCN(C)C(=O)c1cccc(S(=O)(=O)N2CCC(O)(Cc3ccccc3F)CC2)c1", + "CN(C(=O)c1cc2cccnc2cc1F)C1CCN(CC(=O)N2CCCC2)CC1", + "CCN(CC)C(=O)Cc1c(-c2ccc(OCCF)cc2)nn2c(C)cc(C)nc12", + "CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\\C(=O)Nc3ccc(F)cc32)c1C", + "CC(C)Sc1nc(N2CCCC2)c2cnn(CCNC(=O)Cc3ccc(F)cc3)c2n1", + "CC(NC(=O)CC1CC2CCC(C1)N2)c1ccc(-c2ccncc2)cc1", + "CC(C)C[C@H](NC(=O)CCCc1ccccc1)c1nc2ccccc2[nH]1", + "CCN[C@H](C)CNC(=O)c1ccccc1SCC(=O)N1CCc2ccccc21", + "CC1CCN(C(=O)c2cc3c(s2)CCC(C(=O)NCc2cccnc2)C3)CC1", + "NC(=O)c1c(NC(=O)C2CCCCC2)sc2c1CCN(Cc1ccccc1)C2", + "CCCCOc1ccc(C(=O)NCCn2nc(C)c(-c3ccsc3)c2C)cc1", + "COC(=O)CC1CCC(c2ccc(-c3nc(C(N)=O)c(C)nc3C)cc2)CC1", + "COc1ccc2[nH]cc(CCNC(=O)CC3(n4cccc4)CCOCC3)c2c1", + "COCCCn1c(C)cc(C)c(C(=O)NCCc2c[nH]c3ccccc23)c1=O", + "Cc1cc(C)c2c(c1)N(CC(=O)N1c3ccc(S(N)(=O)=O)cc3CC1C)CCC2", + "COCCOC1CCC(Nc2cc(=O)n(C)c3ccc(-c4cncs4)cc23)CC1", + "O=C(Nc1ccc2c(c1)CCCN2S(=O)(=O)c1ccccc1)NC1CCCCC1", + "CC(C)Sc1ccc(CC(=O)NCCN2c3ccccc3N(C3CC3)S2(=O)=O)cc1", + "Cc1cc(Oc2ccncc2)ccc1NC(=O)NCC12CCC(CO)(CC1)OC2", + "COc1cc(CNC(=O)N2CCCC2Cc2ccccc2)ccc1OCC(N)=O", + "Cc1cc(C)c(C(=O)N2CCC(CC(=O)NCc3ccc4c(c3)OCO4)CC2)[nH]1", + "CCOC(=O)Nc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1", + "COC(=O)c1cc(S(=O)(=O)N2CCCC2C(=O)Nc2cccc3c2CCCC3)cn1C", + "CCOc1ccccc1NC(=O)N1CC2CN(S(=O)(=O)c3ccc(C)cc3)CC(C1)O2", + "CCCCN1C(SCC(=O)NCc2cccc(OC)c2OC)=NS(=O)(=O)c2ccccc21", + "O=C(COc1coc(CN2CCN(C(=O)c3ccco3)CC2)cc1=O)N1CCCCC1", + "COc1ccc(-c2nc(NCCN3CCN(C)CC3)c3ccccc3n2)cc1", + "Cc1onc(-c2ccccc2)c1-c1nnc(CN2CCN(C3CCCC3)CC2)o1", + "Cc1nc2cc(=O)[nH]n2c(C)c1CC(=O)N1CCN(CCc2ccccc2)CC1", + "CN1CCN(c2ccc(NC(=O)c3ccc(C#N)o3)c(N3CCCCC3)c2)CC1", + "C[C@@H]1CN(Cc2ccccc2)C[C@H]1c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1", + "CC1(C)CC(Oc2ccc(-c3ccc(-c4cn[nH]c4)cc3O)nn2)CC(C)(C)N1", + "CCn1cccc1-c1noc(CNC(=O)c2ccc(CN3CCCCC3)cc2)n1", + "Cc1cccc(NC(=O)COc2cc(C(C)(C)C)nn2-c2nc(C)cc(C)n2)c1", + "O=C(NCC1CCCO1)N1CC2CN(c3ccc(-c4ccccc4)nn3)CC2C1", + "CCCc1cc(=O)n(CC(=O)NCCc2ccccc2)c(-n2nc(C)cc2C)n1", + "C[C@H]1CN(Cc2ccccc2)C[C@@H]1c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1", + "CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(O)cc4)CC3)cc2)c1=O", + "CCN(CC)c1ccc(N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)nn1", + "COc1ccccc1C(=O)Nc1cc2c(cc1N1CCNC[C@H]1C)n(C)c(=O)n2C", + "Cc1noc(-c2ccc(N3CCCC(C(=O)NC(C)CCc4ccco4)C3)nc2)n1", + "CCCCOc1ccc(C(=O)NCCn2nc(-n3nc(C)cc3C)ccc2=O)cc1", + "Cc1ccc(-n2nc(C)c3sc(N(C)CC(=O)N4CCC5(CC4)OCCO5)nc32)cc1", + "Cc1cc(C)n(-c2ccc(=O)n(C3CCN(S(=O)(=O)CCc4ccccc4)CC3)n2)n1", + "COc1cc(C)c(S(=O)(=O)N2CCC(c3nnc4ccc(C5CC5)nn34)CC2)cc1C", + "COc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)NCC2CCCO2)cc1", + "CC(C)CN1C(=O)CSc2cnn(CC(=O)N3CCN(c4ccccc4)CC3)c(=O)c21", + "Cc1nn(C)c(C)c1S(=O)(=O)N1CCC(COc2cc(-c3ccccc3)ncn2)CC1", + "Cn1c(=O)c2cc(C(=O)Nc3ccc(CCN4CCOCC4)cc3)n(C)c2n(C)c1=O", + "COc1ccc(-c2cc3c(C)nc(N)nc3n(C3CCC(OCCO)CC3)c2=O)cn1", + "CCOc1ccc(NC(=O)Cn2c(N3CCOCC3)nc3cc(C)n(C)c3c2=O)cc1", + "O=C(NC1CCCCC1)C1CCN(c2nccn3nc(-c4cccs4)cc23)CC1", + "Cc1cc(N2CCN(c3nc4ccccc4nc3C)CC2)nc(N2CCCC2)n1", + "Cc1cc(C)nc(N2CCCC(C(=O)Nc3n[nH]c(CCc4ccccc4)n3)C2)n1", + "Cn1nccc1Nc1nccc(-c2cc3c(s2)C(C)(C)N(CCN2CCOCC2)C3=O)n1", + "CCOC(=O)CSc1nc2ccc(Nc3nc(N4CCCC4)nc(N4CCCC4)n3)cc2s1", + "Cc1c(C)n2c3c(=O)n(C)c(=O)n(C)c3nc2n1CCN1CCN(C(=O)c2ccco2)CC1", + "CCN(CC)C(=O)CSc1nc2ccccc2c2nc(CCn3nc(C)cc3C)nn12", + "C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=Cc5oncc5C[C@]4(C)[C@H]3CC[C@@]21C", + "CN1[C@@H](CC(=O)c2ccccc2)CCC[C@H]1C[C@H](O)c1ccccc1", + "CCCOc1ccc(C(=O)N2CCC(Cc3ccccc3)CC2)cc1", + "CC(C)(C)C(=O)N1CCCC1C(O)(c1ccccc1)c1ccccc1", + "CCC(=O)N([C@H]1CCc2c(cccc2OC)C1)[C@H](C)c1ccccc1", + "CCS(=O)(=O)c1ccc(C(C)NC(=O)C2(c3cccc(C)c3)CCC2)cc1", + "COc1cc2c(cc1OC)[C@H]1[C@@H](C)c3ccc(OC)c(OC)c3CN1CC2", + "CCOC(=O)c1cc(NC(=O)C(C)c2ccc(CC(C)C)cc2)ccc1O", + "CCc1ccc(OC(C)C(=O)Nc2cccc(OCC3CCCO3)c2)cc1", + "CCCCOc1ccc(C(=O)Nc2ccccc2OCC2CCCO2)cc1", + "CN(CCOc1ccc(-c2ccc3c(c2)OCO3)cc1C(C)(C)C)CC(=O)O", + "COc1ccc(CCNC(=O)COc2cccc3c2OC(C)(C)C3)cc1OC", + "COc1cc2c(cc1OC)C1CCCCC1OC2c1cccc(NS(C)(=O)=O)c1", + "COCCCOc1cc2c(cc1OC)-c1cc(=O)c(C(=O)O)cn1[C@H](C(C)C)C2", + "CCOC(=O)c1c(NC(=O)c2cc(OC)c(OC)c(OC)c2)sc2c1CC(C)(C)OC2", + "CCCCC1(C2CCCC2)Cc2cc(OCCCC(=O)O)c(Cl)c(Cl)c2C1=O", + "COc1ccc(C(CNC(=O)COc2ccc(Cl)cc2)N2CCN(C)CC2)cc1", + "CC(=O)N[C@@H]1CCC[C@H](C(=O)Nc2cc(-c3cnn4c3CC(C)(C)C4)c(Cl)cn2)C1", + "C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO", + "C[C@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO", + "Cc1ccc(C(=O)NCC(c2ccc(F)cc2)N2CCN(C)CC2)cc1C", + "O=C(NC1CCCCCC1)C1CC(=O)N(CCc2c[nH]c3ccc(F)cc23)C1", + "CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O", + "O=C(CN1CCCN(c2ccnc(Cc3ccc(F)cc3)n2)CC1)N1CCCC1", + "COc1ncc(Nc2ncc([C@@H](C)N3CCN(S(C)(=O)=O)CC3)cc2-c2nc(C)nc(N)n2)cc1F", + "COc1cccc([C@H](O)C2CCN(CCc3ccc(F)cc3)CC2)c1OC", + "CC(/C=N/NC(=O)Cc1ccccc1)Cc1ccc(C(C)(C)C)cc1", + "CC(C)(C)NC(=O)C1CCN(C(c2ccccc2)c2ccccc2)C1", + "COc1cccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)c1C", + "CC[C@H]1CN2CCc3c([nH]c4ccccc34)[C@H]2C[C@@H]1/C(=C\\OC)C(=O)OC", + "CC(C)(C)c1ccc(CN(C(=O)Nc2ccccc2)C2CCS(=O)(=O)C2)cc1", + "Cc1cc(C)c(S(=O)(=O)Nc2ccc3c(c2)N(C(=O)C(C)C)CCC3)cc1C", + "CCN(CC)S(=O)(=O)c1ccc(CNC(=O)C2(O)CCc3ccccc3C2)cc1", + "CCS(=O)(=O)c1ccc(C(C)NC(=O)N2CCCc3cc(OC)ccc3C2)cc1", + "COCCOC(=O)C1=C(C)N=C2SC(C)C(=O)N2C1c1ccc(C(C)(C)C)cc1", + "CCCS(=O)(=O)N1CCCc2cc(NC(=O)Cc3ccc(OCC)cc3)ccc21", + "CS(=O)(=O)c1nc(-c2cc3c(c(S(C)(=O)=O)n2)CCCCC3)cc2c1CCCCC2", + "Cc1cc(=O)oc2c3c(cc(OCC(=O)N4CCN(C)CC4)c12)OC(C)(C)CC3", + "CCC1CN2CCC3(C(=O)Nc4cccc(O)c43)C2CC1/C(=C/OC)C(=O)OC", + "COc1ccc(CCS(=O)(=O)NCC2CCN(C(=O)Oc3ccccc3)CC2)cc1", + "CCCOc1ccc(S(=O)(=O)Nc2ccc3c(c2)N(C(=O)COC)CCC3)cc1C", + "CCOc1cc(C(=O)Nc2ccc(N3CCCS3(=O)=O)cc2)cc(OCC)c1OCC", + "Cc1c(CCC(=O)NCC(=O)N[C@H](CC(C)C)C(=O)O)c(=O)oc2c(C)c(O)ccc12", + "Cc1ccc(CC2CCCN2C(=O)NC2CCCc3nc(C)ncc32)cc1", + "O=C(NCc1cccnc1N1CCOCC1)N1CCCC1Cc1ccccc1", + "CC1(C)CCc2[nH]c(=O)c(C(=O)NCc3ccc(N4CCCC4)nc3)cc2C1", + "O=C(NCc1ccc(Cn2ccccc2=O)cc1)N1CCN2CCCCC2C1", + "CN(C)c1ccc(C2(C(=O)NCc3cccnc3N3CCOCC3)CC2)cc1", + "O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1ccnc(NC2CCC2)c1", + "Cc1cccc(C2CC(=O)c3c(C)nc(N4CCN(CCO)CC4)nc3C2)c1", + "Cc1ccc(N(C)C(=O)N2CCN(C(=O)N(C)c3ccc(C)cc3)CC2)cc1", + "Cc1ccc(C)c(C(=O)N2CCC(c3cc4n(n3)CCCN(C)C4=O)CC2)c1", + "CCOc1ccccc1CNC1CCN(c2ccc(C(=O)NC3CC3)cn2)C1", + "CCC(C(=O)N1CCN(C(=O)c2cc3n(n2)CCCC3)CC1)c1ccccc1", + "CC1CC(C)CN(C(=O)CSC2=Nc3ccccc3C3=NC(C(C)C)C(=O)N23)C1", + "CCCOc1ccc(-c2nc(SC)nc(N3CCC(C)CC3)c2C#N)cc1OC", + "CC(C(=O)N1CCN(C(=O)c2ccco2)CC1)N1C[C@@H](N)[C@H](c2ccccc2)C1", + "COc1cccc(CNC(=O)N2CCN(C(=O)N(C)Cc3ccccc3)CC2)c1", + "Cc1ccc(NC(=O)NCC(c2ccc3c(c2)OCO3)N2CCN(C)CC2)cc1", + "CC(C)C(NC(=O)N1CCN(c2ccccc2)CC1)C(=O)Nc1ccc(O)cc1", + "CC(C)Oc1ccc(C(=O)N2CCN(C(=O)c3cnn4c3CCCC4)CC2)cc1", + "CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)C1c1ccncc1", + "CCN(Cc1ccccc1)S(=O)(=O)c1c(C)c(-c2nnc(C3CCC3)o2)n(C)c1C", + "O=C(c1cc2n(n1)CCCC2)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1", + "Cc1nnc(-c2c(S(=O)(=O)N3CCC(Cc4ccccc4)CC3)c(C)n(C)c2C)o1", + "NC(N)=NCCC[C@H](NC(=O)COCC(c1ccccc1)c1ccccc1)C(=O)O", + "CCc1nn2c(c1-c1ccc(C)c(S(=O)(=O)N3CCCCCC3)c1)NC(=O)CCC2=O", + "Cc1sc(-c2noc(C(C)C)n2)cc1S(=O)(=O)N1CCC(C(=O)N(C)Cc2ccco2)CC1", + "O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c21", + "C[N+](C)([O-])CCNc1ccc(NCC[N+](C)(C)[O-])c2c1C(=O)c1c(O)ccc(O)c1C2=O", + "CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O)cccc12", + "Cn1c(=O)c2ccccc2n2c(CN3CCC(C(=O)N4CCCCC4)CC3)nnc12", + "CCCc1cc(N2CCN(C(=O)C(C)Oc3ccccc3)CC2)nc2nnc(C)n12", + "Cc1cn2nc(C(=O)NCCN3CCN(c4cccc(C)c4C)CC3)cc2c(=O)[nH]1", + "Cc1cc2nn(CC(=O)N(C)C3CCCCC3)c(=O)n2c(Nc2ccccc2C)n1", + "CC(=O)N1CCC(c2nc(-c3ccc4c(c3)ncn4CCN3CCCC3)no2)CC1", + "CC1CN(c2ncnc3c2cnn3CCNC(=O)CCc2ccccc2)CC(C)O1", + "CCOc1cc(CNCC2CCNCC2)ccc1Oc1nnnn1-c1ccccc1", + "CSc1ccc(CNC(=O)Cn2nc3c(N4CC(C)CC(C)C4)nccn3c2=O)cc1", + "CCN(CC)c1nc2ccsc2c(=O)n1CCC(=O)N1CCN(c2ccccn2)CC1", + "CC(C)Nc1cccnc1N1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1", + "CCC(C)n1nnc2cc(S(=O)(=O)N3CCC(C(=O)NCc4cccnc4)CC3)ccc21", + "Cc1cc(N2CCC(COc3ccc4nc(C(C)(C)C)cn4n3)CC2)n2ncnc2n1", + "COc1c2c(cc3oc(C)cc(=O)c13)O[C@H](C(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C2", + "COc1c2c(cc3oc(CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(=O)c13)O[C@H](C(C)(C)O)C2", + "CC(CO[C@@H]1O[C@H](COC(=O)/C=C/c2ccc(O)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O)C1(O)COC(=O)C1", + "C#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C", + "C[C@]12CCC(=O)C=C1C=C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]21CCC(=O)O1", + "COc1ccc([C@H]2O[C@@H](c3ccc(OC)c(OC)c3)[C@@H](C)[C@@H]2C)cc1OC", + "C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(=O)C[C@]2(C)[C@@]1(O)C(=O)CO", + "COc1ccc(C2OC(c3ccc(OC)c(OC)c3)C(C)C2C)cc1OC", + "COc1ccc([C@@H]2O[C@@H](c3ccc(OC)c(OC)c3)[C@@H](C)[C@@H]2C)cc1OC", + "C=CCc1ccc(OC(C)Cc2cc(OC)c(OC)c(OC)c2)c(OC)c1", + "COc1ccc([C@H]2O[C@@H](c3ccc(OC)c(OC)c3)[C@H](C)[C@@H]2C)cc1OC", + "CCCC(CC(=O)O)c1c2c(c(O)c3c1OC(C)C(C)C3=O)C=CC(C)(C)O2", + "COc1cc(=O)oc(/C=C/C=C/C=C/C=C/[C@@]2(C)O[C@@H](C)[C@@](C)(O)[C@@H]2O)c1C", + "COc1c(C)c2c(c(O)c1C/C=C(\\C)CC/C=C(\\C)CCC(=O)O)C(=O)OC2", + "CCCC(CC(=O)O)c1c(O)c2c(c3c1OC(C)(C)C=C3)O[C@H](C)[C@H](C)C2=O", + "COc1cc(C2OC(c3cc(OC)c(O)c(OC)c3)C(C)C2C)cc(OC)c1O", + "COc1cc(=O)oc(/C=C/C=C/C=C/[C@H]2O[C@H]3O[C@H](C)[C@](C)(O)[C@@]3(C)[C@H]2O)c1C", + "Cc1nn(-c2ccc(Cl)cc2)c(C)c1S(=O)(=O)N1CCC(C(=O)NCC2CCCO2)CC1", + "CSc1ncc(Cl)c(C(=O)NCC(c2ccc(C(C)(C)C)cc2)N2CCCC2)n1", + "C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO", + "O=C1CC(NC(=O)C2(c3ccc(F)cc3F)CCCC2)CN1CCN1CCOCC1", + "CC(C(=O)N1CC(=O)Nc2cc(C(F)(F)F)ccc21)N1CCCC2(CCN(C)CC2)C1", + "CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O)Oc1ccccc1", + "CN1CCN(CC#CCOC2CCN(Cc3ccc(C#N)cc3F)CC2)CC1", + "CC1CCN(S(=O)(=O)c2cc(C(=O)N3CCN(c4ccccc4F)CC3)n(C)c2)CC1", + "O=C(C1CC(=O)N(C2CCOCC2)C1)N1CC2CCCC2(COc2ncc(F)cn2)C1", + "CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C", + "C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@H]1C(=O)CO", + "O=C(C1CC12CCCc1ccccc12)N1CCCC(N2CCNCC2=O)C1", + "CCn1ccnc1[C@@H]1OCC[C@H]1C(=O)NC1(c2cccc(C)c2)CCCC1", + "CC(C)NC(=O)CSc1ccccc1C(=O)N(C)CCN(C)c1ccccc1", + "COc1ccccc1CN(CC1CCCO1)C(=O)c1c2c(nn1C)CCCC2", + "O=C(Cn1ccc(=O)c2ccccc21)NCC1(N2CCOCC2)CCCCC1", + "COc1cc(NC(=O)c2cc(C)n(C3CCCCC3)c2C)ccc1NC(C)=O", + "CC(Oc1ccc(C(=O)Nc2c(C(C)C)cccc2C(C)C)cc1)C(=O)NN", + "Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)NCc3ccc(C)nc3)CC2)c(C)c1", + "O=C(CSc1cn(CC(=O)N2CCOCC2)c2ccccc12)N1CCCCCC1", + "CCC(=O)N1CCc2sc(S(=O)(=O)N3CCN(c4cc(C)ccc4C)CC3)cc2C1", + "COc1ccc(C2(C(=O)N[C@@H]3CC(Cn4ccnc4)C[C@H]3O)CCOCC2)cc1", + "COc1ccc(CN2CCC(NC(=O)c3c(C)cc(C)[nH]c3=O)CC2)cc1OC", + "CC[C@@H](C)[C@H](NC(=O)C1CCC(Cn2c(=O)[nH]c3ccccc3c2=O)CC1)C(=O)O", + "CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC(C(=O)O)CC1", + "CC(C)C[C@H](NC(=O)C1CCC(Cn2c(=O)[nH]c3ccccc3c2=O)CC1)C(=O)O", + "COC(=O)c1c(C)[nH]c(C(=O)N2CCC(CC(=O)NCc3ccc(C)o3)CC2)c1C", + "CCc1ccc(-c2ccc(C(=O)N(CC(=O)NC)CC3CCN(S(C)(=O)=O)C3)o2)cc1", + "COc1cccc(OC)c1C(=O)NCCS(=O)(=O)N1CCN(Cc2ccccc2)CC1", + "CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N1CCC(C(=O)NCc2ccccc2)CC1", + "COc1ccc(CC(=O)NCCS(=O)(=O)N2CCN(c3ccccc3)CC2)cc1OC", + "COc1cc(OC)cc(C(=O)NCCCS(=O)(=O)N2CCN(c3ccccc3)CC2)c1", + "CCSc1ccc2c(c1)N(CCCN1CCN(C)CC1)c1ccccc1S2", + "O=C(CC1CCc2ccccc2C1)N1CCC(c2nnc3n2CCNC3)CC1", + "CCCCOc1ccc(-c2cc3c(N4CCN(CC)CC4)nccn3n2)cc1", + "CN(C)CCN1CC(C(=O)N2CCN(c3ccnc4ccccc34)CC2)CC1=O", + "CCc1cccc(CC(=O)N2CCN(c3cc(N4CCOCC4)ncn3)CC2)c1", + "O=C(c1nnc(N2CCC3(CCOC3)C2)n1CCc1ccccc1)N1CCCC1", + "CC(C)n1c(N2CC3CN(C(=O)C4CCC(=O)NC4)CC3C2)nc2ccccc21", + "COc1cccc(NC(=O)CCC2CCN(c3cc(NC4CC4)ncn3)CC2)c1", + "CC(=O)Nc1ccc(SCCCC(=O)N2CCN(CCc3ccccc3)CC2)nn1", + "CCC(CC)C(=O)N1CCC(NC(=O)Nc2ccc(Oc3cccnc3)nc2)CC1", + "COc1cccc(/C=N/N2CCN(c3ccncc3S(=O)(=O)N3CCCCC3)CC2)c1", + "Cc1nnc(-c2c(S(=O)(=O)NC3CCN(Cc4ccccc4)CC3)c(C)n(C)c2C)o1", + "COc1ccc(C(=O)NC2CCN(c3ccc(N4CCSCC4)nn3)CC2)c(OC)c1", + "COc1cccc(N2CCN(c3cc(SCC(=O)NCC4CCCO4)ncn3)CC2)c1", + "CCOC(=O)C1CCCN(C(=O)C2CCCN(c3ccc(-c4nc(C)no4)cn3)C2)C1", + "CCOC(=O)/C=C/C(=O)N(CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OCc1ccccc1", + "Cc1cc(N2CCOCC2)ccc1Nc1nc(NC2CCCCC2)c2[nH]cnc2n1", + "COc1ccc(C[C@H](N)C(=O)N[C@H]2[C@@H](O)[C@H](n3cnc4c(N(C)C)ncnc43)O[C@@H]2CO)cc1", + "CN(C(=O)c1ccc(N2CCCC2)nn1)C1CN(c2ccc3nnc(C(C)(C)C)n3n2)C1", + "CCCCc1cc(=O)oc2c(C)c(OC(C)C(=O)N[C@@H](CCSC)C(=O)O)ccc12", + "CCC(C)C(C(=O)O)N1Cc2c(OCC=C(C)C)c(C)c(OC)c(C(=O)O)c2C1=O", + "COc1ccc(CC(=O)N2CCCN(C3CCN(CC4CC4)C3=O)CC2)cc1Cl", + "Nn1c(SCC(=O)N(C2CCCCC2)C2CCCCC2)nnc1-c1ccc(Cl)cc1", + "COC(=O)C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)CF", + "Cc1nn(-c2ccc(F)cc2)c(C)c1S(=O)(=O)N1CCC(C(=O)N2CCN(C)CC2)CC1", + "C[C@@H]1CCC[C@H](C)N1CCCC(O)(c1ccccc1)c1ccccn1", + "Cc1[nH]c2c(C)cccc2c(=O)c1CN1CC2(C)CC1CC(C)(C)C2", + "OCCCN1CCN(CCCOc2ccccc2-c2ccccc2)CC1", + "CCOc1ccc2ccccc2c1C(=O)NCC1CCN(C(C)C)CC1", + "CCC(C)CNCC(=O)N1CCc2sccc2C1COc1cccc(C)c1", + "O=C(CCC1CCCC1)NCC(=O)N1CCCC2(C1)OCc1ccccc12", + "COc1ccc(OC)c(C2NC(=S)NC(C)=C2C(=O)OC2CCC(C)C(C)C2)c1", + "CCOC(=O)C(CCc1ccccc1)N[C@@H](C)C(=O)N1CC2(C[C@H]1C(=O)O)SCCS2", + "O=C(CC1(n2cccc2)CCCCC1)N1CCN(Cc2cccnc2)CC1", + "COc1ccccc1C1(C(=O)NCc2nnc3n2CCCCC3)CCCCC1", + "COc1ccc(C(CNC(=O)Nc2cccc(C)c2)N2CCN(C)CC2)cc1", + "CCOc1ccc(C(=O)N2CCN(c3nc(CN4CCCCC4)cs3)CC2)cc1", + "CC1(O)CCN(C2CCN(C(=O)CCNC(=O)c3cc4ccccc4[nH]3)CC2)C1", + "CC(C)c1ccc(Cn2nccc2NC(=O)N2CCOC3(CCCOC3)C2)cc1", + "C[C@H](NC(=O)[C@H]1NCC[C@@H]1O)c1ccc(-c2noc(CCC3CCCC3)n2)cc1", + "CC(C)(C)OC(=O)N1CCCC(C(=O)N2CCC(n3cnc4ccccc43)C2)C1", + "Cc1ccc(C(CN2CCOCC2)NC(=O)C(=O)NCCc2sc(C)nc2C)cc1", + "Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@H](O)CN2C(=O)[C@@H](N)C(C)(C)C)cc1", + "CC1=C(c2ccccc2)S(=O)(=O)N=C1N1CCCN(C(=O)NC2CCCCC2)CC1", + "CCN1CCCn2cc(S(=O)(=O)NC3CCN(Cc4ccccc4)CC3)cc2C1=O", + "CCOC(=O)C1CCC(CNC(=O)N2CCCn3nc(-c4cccs4)cc3C2)CC1", + "Cc1nn(Cc2ccc(C(=O)NCC3CC3)cc2)c(C)c1S(=O)(=O)N1CCCCC1", + "CC[C@H](C)[C@H](NC(C)=O)C(=O)N1CCC(c2noc(-c3ccccc3OC)n2)CC1", + "Cc1ccccc1OCCNC(=O)Nc1cccc(S(=O)(=O)N2CCCN(C)CC2)c1", + "CCc1nc(-c2ccc(S(=O)(=O)N3CCC(C(=O)NC4CCCCC4)CC3)cc2)no1", + "Cc1sc(-c2noc(C3CCC3)n2)cc1S(=O)(=O)N1CCC(C(=O)N2CCCCC2)CC1", + "CCOc1ccc(-c2noc(N3CCC(C(=O)NCC4CCCO4)CC3)n2)cc1OC", + "O=C(NCc1ccco1)C1CCCN(S(=O)(=O)c2c[nH]c(C(=O)N3CCCCCC3)c2)C1", + "CC1CCC(NS(=O)(=O)c2ccc3c(c2)c(=O)n(CC(=O)N2CCCC2)c(=O)n3C)CC1", + "CC(C)(C)OC(=O)Nc1ccc(-c2cc(C(=O)NCCCCCCC(=O)NO)no2)cc1", + "CC(C)c1cnn2c(NCc3ccccc3)cc(NC[C@H]3CCNC[C@@H]3O)nc12", + "Cc1cc(C)n(-c2ccnc(N3CCC(C(=O)N4CCC5(CC4)OCCO5)CC3)n2)n1", + "CCCc1nn(C)c2c(=O)nc(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)[nH]c12", + "Cc1cc(N2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)n(-c2ccccc2)n1", + "C=C[C@@H]1C2=CCOC(=O)C2=CO[C@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O", + "C[C@]12CCC(=O)C=C1C=C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)CCC(=O)O", + "COc1ccc(CC(C)C(C)Cc2ccc(OC)c(OC)c2)cc1OC", + "CC(C)=CCCC(C)(O)C1Cc2cc(C(=O)O)cc(CC=C(C)C)c2O1", + "C[C@H]1C[C@@H]2[C@H]([C@@H](O)C[C@@]3(C)[C@H]2CC[C@]3(O)C(=O)CO)[C@@]2(C)C=CC(=O)C=C12", + "C=C1C(=O)C23C(O)C1CCC2C12COC3(O)C(O)C1C(C)(C)CCC2OC(C)=O", + "C=CC1(C)CC(OC(=O)/C(C)=C\\COC(C)=O)C(C(=C)C(=O)O)C(O)C1C(=C)CO", + "CC(C)N1CCN(CC#CCOC2CCN(c3ccc(C(F)(F)F)nc3)CC2)CC1", + "CN(C(=O)NCC1(N)C2CC3CC(C2)CC1C3)C1Cc2ccccc2C1", + "CCCCN1CCC(CNC(=O)c2c3n(c4ccccc24)CCCO3)CC1", + "O=C(Nc1cc(C(=O)N2CCCC2)ccc1N1CCCC1)C1CCCCC1", + "CC1CCCC(NC(=O)C2CCCN(C(=O)c3cc4sccc4n3C)C2)C1C", + "Cc1cc(C)c(C(=O)N2CCC(CC(=O)NC(c3cccs3)C(C)C)CC2)[nH]1", + "O=C(CCc1ccccc1)N1CCC(NC(=O)N2CCC3(CCO3)CC2)CC1", + "CC(NC(=O)NC(CO)CC(O)C(C)(C)C)c1ccc(-c2ccncc2)cc1", + "Cc1cc(C)cc(C2(C(=O)N3CCN(C(=O)CN4CCOCC4)CC3)CC2)c1", + "COc1ccc2[nH]c(=O)c(CCC(=O)NCCCN3CCCC(C)C3)cc2c1", + "COc1ccc(CN2CCN(C(=O)Cn3c(C)ccc3C)CC2)c(OC)c1OC", + "COc1cc(OC)cc(C(=O)N2CCCN(C3CCN(CC4CC4)C3=O)CC2)c1", + "C[C@@H](O)[C@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(SC3CN(C4=NCCS4)C3)[C@H](C)[C@H]12", + "Cc1ccccc1CC(=O)N1CCN(Cc2nncn2C2CCCCC2)CC1", + "COc1ccccc1CNC(=O)CN1CCC(c2nc(C)n3c2CNCC3)CC1", + "CCOc1ccc(CN2CCc3nc(N4CCN(C)CC4)ncc3C2)cc1OC", + "CCOc1ccc(NC(=O)N2C3CCC2CC(n2cc(C(C)(C)C)nn2)C3)cc1", + "CCCCN(C(=O)Cn1nc(C(=O)N2CCN(C)CC2)cc1C)c1ccccc1", + "CCNc1cc(N2CCC(CCC(=O)NCc3ccc(OC)cc3)CC2)ncn1", + "Cc1ccc(S(=O)(=O)c2cnc(N3CCN(C4CCCCC4)CC3)nc2N)cc1C", + "COc1ccc(-c2noc(N3CCC(C(=O)NCCN4CCOCC4)CC3)n2)cc1OC", + "Cc1cc(N2CCC(N(C)C(=O)C3CCCN(c4ncccn4)C3)CC2)nc(C)n1", + "CC(C)c1cc(CNc2nc(Nc3cc(C4CC4)[nH]n3)cc(N3CCN(C)CC3)n2)on1", + "Cc1ccc(O)c([C@H](CCN(C(C)C)C(C)C)c2ccccc2)c1", + "COc1cccc(CC2(C(=O)NC3CCCCC3O)CC3CCC2C3)c1", + "CCN(CC)CC#CCOC(=O)C(O)(c1ccccc1)C1CCCCC1", + "C=C1[C@H]2C[C@@]3([C@@H]1O)[C@@H](CC2=O)[C@]12[C@@H]4C[C@H]3[C@H]1N(CC)C[C@]4(C)CC[C@@H]2O", + "CCCCCN(CCCCC)C(=O)C(CCC(=O)O)NC(=O)c1ccc(Cl)c(Cl)c1", + "CC(NC(=O)C(F)(F)C(F)(F)C(=O)NC(C)C1CC2CCC1C2)C1CC2CCC1C2", + "CC1CCCC(C)N1C(=O)c1ccc(C(=O)N2C(C)CCCC2C)cc1", + "CC(C)C1CCC(C(=O)N[C@H](Cc2ccccc2)C(=O)NC2CC2)CC1", + "Cc1ccc(N2CCCC2)c(C(=O)NC2CCN(C3CCN(C)C3=O)CC2)c1", + "Cn1nccc1C1=CC2CCC(C1)N2C(=O)CC1(N2CCOCC2)CCCC1", + "CCN(CC)CCNC(=O)c1ccc(CN2CC(=O)N3CCCCC3C2=O)cc1", + "CN1CCN(CC#CCOC2CCN(C(=O)c3noc4c3CCCC4)CC2)CC1", + "CCN(C1CCCCC1)S(=O)(=O)c1ccc(C(=O)Nc2cc(C)nn2C(C)C)cc1", + "Cc1nn(Cc2ccc(C(=O)NC(C)C)cc2)c(C)c1S(=O)(=O)N1CCC(C)CC1", + "CCOC(=O)c1cnc(SC)nc1N1CC(=O)N(C(=O)OC(C)(C)C)CC12CCCCC2", + "COc1ccc(CCNC(=O)C2CCN(S(=O)(=O)c3cn(C(C)C)cn3)CC2)cc1OC", + "CCNc1cc(N2CCCC(CCC(=O)N(C)CCc3ccccn3)C2)ncn1", + "CC(C)N1CCN(CC#CCOC2CCN(c3ccc4nccn4n3)CC2)CC1", + "CCc1cc(CC)n(-c2nc3c(c(=O)n(CC(=O)C(C)(C)C)c(=O)n3C)n2C(C)C)n1", + "CC(=O)[C@H]1CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C", + "CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C", + "CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C", + "CC(=O)OC/C(=C/C(=O)O)CC[C@@H]1C(C)=CC(=O)[C@@H]2C(C)(C)CCC[C@@]12C", + "CC(=O)NC(CC(=O)N1CCCC1CN1CCCCC1)c1ccc(C)cc1", + "CC(CN1CCCCC1)NC(=O)NC1c2ccccc2CC12CCOCC2", + "Cc1c(C)c(C)c(S(=O)(=O)NCC(c2cccn2C)N2CCCC2)c(C)c1C", + "CN1CCC(CCNC(=O)C2CCc3sc(C(=O)N4CCCC4)cc3C2)CC1", + "O=C(CCc1ccc(CN[C@H](C(=O)OC2CCCC2)C2CCCCC2)cn1)NO", + "Cc1[nH]c(C(=O)N2CCC(CC(=O)N3CCCC3)CC2)c(C)c1C(=O)OC(C)C", + "CCn1c(C)c(C(C)=O)c2cc(OCC(O)CN3CCN(CCO)CC3)ccc21", + "CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC(CC(=O)NCC3CCCO3)CC2)c1C", + "CCc1nc(C)cc(N2CCC3(NC(=O)CN4CCCCCC4=O)CCCC23)n1", + "O=C(CCNC(=O)N1CCC(N2CCCC2)C1)N1CCN(c2ccccc2)CC1", + "CC(C)(C)c1cn2nc(OCC3CCN(C(=O)NC4CCOCC4)CC3)ccc2n1", + "CCCN1CCN(C(=O)C2CCN(S(=O)(=O)c3cc(-c4noc(CC)n4)sc3C)CC2)CC1", + "Cc1cc(C)nc(-n2nc(C)cc2NC(=O)CN2CCCC3(CCN(C)CC3)C2)n1", + "C=C1C2CCC3(C4C[C@H]5C6(CCC[C@@]5(C)CN(CC)C46)[C@H]3[C@H]2O)[C@@H]1O", + "C=C1C2CC3(C1O)C1CC4C5(C)CCC(O)C4(C1N(CC)C5)C3CC2O", + "CC[C@@H]1[C@H]2CCCCN3[C@H]2[C@@H](C[C@H]3[C@@H]2C[C@H](C)C(=O)O2)[C@H]2[C@@H]1OC(=O)[C@H]2C", + "CC[C@@H]1[C@H]2CCCCN3[C@H]2[C@H](C[C@H]3[C@@H]2C[C@H](C)C(=O)O2)[C@@H]2[C@H]1OC(=O)[C@H]2C", + "CC(=O)N[C@@H](C(=O)O[C@H]1CCC(C)(C)[C@@H]2CCC3=C(COC3=O)[C@@]12C)C(C)C", + "CC(=O)NC(C(=O)OC1CCC(C)(C)C2CC=C3C(=O)OCC3C12C)C(C)C", + "CC(=O)NC(C(=O)O[C@H]1CCC(C)(C)[C@@H]2CC=C3C(=O)OCC3(O)[C@@]12C)C(C)C", + "CC(=O)NC(C(=O)OC1CCC(C)(C)C2CC=C3C(=O)OCC3(O)C12C)C(C)C", + "Cc1ccc(S(=O)(=O)N/N=C2\\C(C)CCC3(O)C(C)CCC(C(C)C)C23)cc1", + "CCN(CC)C(=O)c1cccc(NC(=O)CN2CCCC(N3CCCC3)C2)c1", + "CC1CCN(C2CCC(NC(=O)C(Cc3ccccc3)NC(N)=O)CC2)CC1", + "COc1cccc(CCNC(=O)N2CCN(C3CC4CCC(C3)N4C)CC2)c1", + "C/C=C/C=C/C=C/C(=O)N(C)C(C(=O)NC(C)C(=O)N1CCCC1C(N)=O)C(C)C", + "COC(=O)c1c(C)[nH]c(C(=O)N2CCC(CC(=O)NCCN3CCOCC3)CC2)c1C", + "CCC(C)NC(=O)CN1CCN(C(=O)c2ccc(S(=O)(=O)NCC3CCCO3)cc2)CC1", + "CCc1nn(C)cc1C(=O)N(Cc1cc(C)nc(N2CCCCC2)n1)CC(C)C", + "CCN(CC)c1nc(C(=O)N2CCN(CC(C)C)CC2)nc2nc(C)cc(C)c12", + "C=C(CCO)C(=O)OCC1OCC(OC(=O)C(=C)CCO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(O)C1O", + "CC(=O)OCC1=CC(=O)CC2C1(C)CCC(C)C2(C)CCC(C)CC(=O)O", + "CC(=O)OCC1=CCC2C(C)(C)CCCC2(C)C12CCC(C)(CC(=O)O)O2", + "CC(=O)O[C@@H]1C(=O)C(C)=C(CCC(C)CC(=O)O)[C@@]2(C)CCCC(C)(C)C12", + "CC(=O)OC(CCCCCCCCCC(C)O)Cc1cc(O)cc(O)c1C(=O)O", + "CC(=O)O[C@@H]1C[C@]23C[C@@](C)(O)[C@H](CC[C@H]2[C@@](C)(O)[C@@H]2[C@@H]4O[C@@H]4C(C)(C)[C@@]12O)[C@H]3O", + "CC1CC(OCC(O)CN2CCN(c3ccccc3F)CC2)CC(C)(C)C1", + "CC(C)CC(C(=O)Nc1ccc(C2CCCC2)cc1)N1CCN(C)CC1", + "Cc1[nH]c(C(=O)N2CCC(CC(=O)NC3CCCCCC3)CC2)c(C)c1C", + "CC1CC(CNC(=O)NCC2CCN(CC(O)c3ccccc3)CC2)CCO1", + "CC1CCN(C(CNC(=O)c2ccc3c(c2)CCCN3S(C)(=O)=O)C(C)C)CC1", + "COCCN1CCC(N2CCCN(S(=O)(=O)c3c(C)c(C)cc(C)c3C)CC2)C1=O", + "CN1CCN(CC#CCOC2CCN(Cc3c4c(nn3C)CCC4)CC2)CC1", + "Cc1cc(CN(CC(C)C)C(=O)C2CCN(C)C(=O)C2)nc(N2CCCCC2)n1", + "CCCNc1cc(N2CCC(CCC(=O)NCc3c(C)nn(C)c3C)CC2)ncn1", + "CCN1C[C@]2(C)CC[C@H](O)[C@@]34C5C[C@@H]6[C@@H](OC)C[C@@](O)(C5[C@H]6O)[C@@H](CC23)C14", + "CCOc1cc(CNC2CCC(C)CC2)ccc1OCC(=O)NC(C)(C)C", + "CC(C)(N)CNC(=O)CC1CCC2(CC1)OOC1(O2)C2CC3CC(C2)CC1C3", + "CCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O", + "NC(=O)C1CCN(c2nnc(C3CCCC3)n2CCC(=O)N2CCCCCC2)CC1", + "CCOC(=O)c1sc2nc(CN(C)C)nc(N(C)CCCN3CCN(C)CC3)c2c1C", + "CCCCNc1ncc2c(Br)cn(C3CCC(O[Si](C)(C)C(C)(C)C)CC3)c2n1", + "O=C(NC1CCN(C2CCCCC2)CC1)NC1C2CCOC2C12CCCC2", + "CCCCCCCCCCCCCCC(=O)NCc1ccccc1", + "CC(C)=CCC/C(C)=C/CNCCNC1C2CC3CC(C2)CC1C3", + "CCC(O)CC1CCC(C(C)C(=O)OC(CC)CC2CCC(C(C)C(=O)O)O2)O1", + "CCC(C)CCC(O)CC(=O)OC(CCCCC(C)C)CC(=O)NC(CO)C(=O)O", + "CCCCCCC(O)CCCCCC/C=C/[C@H](O)[C@@H](OC(C)=O)[C@H](O)[C@H](N)C(=O)O", + "CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO", + "NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O", + "N#Cc1cccc(C#N)c1-c1nc2c3ccccc3c3cc(Cl)ccc3c2[nH]1", + "O=C(Cn1c(=O)n2nc(-c3cccc(F)c3)nc2c2ccccc21)c1cccc(Cl)c1", + "O=c1c2cnn(-c3ccccc3)c2nc(-c2ccccc2F)n1-c1ccc(F)cc1", + "O=c1c2cnn(-c3ccc(Cl)cc3)c2nc(-c2ccco2)n1-c1ccc2c(c1)OCCO2", + "Cc1c(-c2ccc(-c3ccccc3F)cc2)nc2ccc(F)cc2c1C(=O)O", + "O=C(Cc1ccccc1[N+](=O)[O-])Nc1ccc(-c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2F)cc1", + "O=C(Nc1ccc(F)cc1F)C(NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1", + "O=C(Nc1ccc(F)cc1F)[C@H](NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1", + "O=c1cc(Cn2nc3c(-c4nc(-c5ccccc5)no4)cccn3c2=O)nc2ccccn12", + "c1ccc(Cn2c(Sc3ncnc4c3sc3ncccc34)nnc2-c2ccncc2)cc1", + "Cc1ccc2c(Nc3cccc(Cl)c3F)nccc2c1NC(=O)c1csc2c(N)ncnc12", + "O=C(O)c1ccc(-c2nc(C(=O)c3c(Cl)cccc3C3CC3)n3cccnc23)cc1O", + "O=C(Nc1cccc(C(F)(F)F)c1)c1cccc2cc(Oc3cc(CO)ncn3)ccc12", + "Cn1c(=O)oc2cc(-n3cc(C(=O)O)c(=O)n([C@@H]4CCc5c4cccc5C(F)(F)F)c3=O)ccc21", + "O[C@@](Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2ccc(OCC(F)(F)F)cc2)cn1", + "O=C(CSc1nnc(-c2cccc(F)c2)o1)Nc1ccccc1C(=O)c1ccccc1", + "O=C(O)c1cc(=O)c2c(OCC(O)COc3cccc4oc(C(=O)O)cc(=O)c34)cccc2o1", + "COc1cc2c(cc1OC)CN(C(=O)c1c(Sc3c(Cl)cccc3Cl)cc(C(F)(F)F)[nH]c1=O)C2", + "COc1ncc2cc(C(=O)Nc3cc(C(=O)NCc4cccc(Cl)c4)ccc3Cl)c(=O)[nH]c2n1", + "Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)n4c(C)nc5ccccc54)c3n2)cc1", + "Nc1ccc(SCC(=O)Nc2ccc3nc(NC(=O)c4ccc(C(F)(F)F)cc4)sc3c2)cc1", + "CN(c1ccc(C(F)(F)F)cc1)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccccn3)cs2)cc1", + "O=C(Cn1c(=O)n(Cc2ccccc2)c(=O)c2ncccc21)Nc1ccc(OC(F)(F)F)cc1", + "O=C(CSc1nnc(-c2ccncc2)n1-c1cccc(C(F)(F)F)c1)NC(=O)Nc1ccccc1", + "CNC(=O)c1ccc(-c2cnc3ncc(Cc4ccc5ncccc5c4)n3n2)cc1F", + "c1ccc([C@H]2N=C(c3ccc4cccnc4n3)O[C@@H]2c2ccccc2)cc1", + "COc1cccc(N=c2oc3cc(O)ccc3cc2-c2nc3ccccc3[nH]2)c1", + "N#Cc1nc(Cc2cccc3ccccc23)oc1NCc1ccc2c(c1)OCO2", + "O=C(N[C@@H](C(=O)O)c1ccccc1)c1cc(-c2ccccn2)nc2ccccc12", + "O=C1NC(=O)C2C1Sc1c(sc(=O)n1Cc1ccccc1)C2c1c[nH]c2ccccc12", + "Cc1cc(/C=C(\\C#N)C(=O)Nc2cccc(Br)c2)c(C)n1-c1ccc(C(=O)O)cc1", + "O=C(NC(NC(=S)Nc1ccc(F)c([N+](=O)[O-])c1)C(Cl)(Cl)Cl)C(c1ccccc1)c1ccccc1", + "CCn1cc(-n2c(C3CC3)c(Sc3cccc(C(=O)O)c3F)c3ccc(Cl)c(F)c32)cn1", + "Cc1nc2ccc(Cl)cn2c(=O)c1NC(=O)C(c1ccccc1)c1ccccc1", + "O=C(N/N=C/c1ccc(Cl)cc1)c1ccc(N2C(=O)CSC2c2ccccc2)cc1", + "O=C(NCCn1ncc2c(=O)n(Cc3cccc(Cl)c3)cnc21)c1cc2ccccc2o1", + "COc1ccc(-n2c(C)nc3ccc(NC(=O)Nc4cc(F)ccc4F)cc3c2=O)cc1", + "O=C(COc1ccc(F)c(F)c1)N1CCc2c(nc3cc(-c4ccccc4)[nH]n3c2=O)C1", + "O=C(NCCOc1ccc(-c2ccc(F)cc2)nn1)c1ccc2ccccc2c1", + "O=C(NCc1ccccc1F)c1ccc2c(c1)Sc1ncccc1C(=O)N2C1CC1", + "CC(Oc1ccccc1F)C(=O)Nc1ccc(-c2nc(-c3ccccc3)no2)cc1", + "CC[C@H](Nc1ncnc2nc[nH]c12)c1oc2ccccc2c(=O)c1-c1cccc(F)c1", + "Cc1ccc(-n2c(-c3ccccc3)cc(-c3ccccc3)nc2=O)cc1", + "Cc1ccc(C(=O)CSc2nccn(-c3cccc4ccccc34)c2=O)cc1", + "Nc1c(C(=O)c2ccccc2)sc2nc3c(c(-c4ccccc4)c12)COCC3", + "COc1ccccc1-n1c(/C=C/c2ccc(O)c(O)c2)nc2ccccc2c1=O", + "O=C(NCc1ccc(-c2nc3ccccc3o2)cc1)c1ccc2c(c1)OCCO2", + "COc1ccc(C(=O)c2oc3cc(NC(=O)c4ccncc4)ccc3c2C)cc1", + "CCOc1ccccc1-c1cc(=O)c2ccc(NC(=O)c3ccncc3)cc2o1", + "O=C(CC1(O)C(=O)N(Cc2ccc3c(c2)OCO3)c2ccccc21)c1ccccn1", + "O=C(c1cnc2[nH]c(=O)[nH]c(=O)c2c1)N1Cc2ccccc2C(c2ccccc2)C1", + "NC(=O)c1ccc(-c2nc(-c3ccc4c(c3)OCCO4)c(-c3ccccn3)[nH]2)cc1", + "O=C1COc2ccc(S(=O)(=O)Nc3ccc4ncn(Cc5ccccc5)c(=O)c4c3)cc2N1", + "O=C1C(Cc2ccccc2)N=C2c3ccccc3N=C(SCc3ccncc3)N12", + "NS(=O)(=O)c1ccc(Nc2nc(-c3cccc(-c4ccccc4)c3)c3[nH]cnc3n2)cc1", + "O=C(Nc1ccccc1Br)C1CC(=O)N(c2ccc3c4c(cccc24)CC3)C1", + "O=C(Nc1ccc(Cl)cc1)C1CN(C(=O)c2cccc(-c3ccco3)c2)CC(F)(F)C1", + "C/C(=N\\NC(=O)COc1ccccc1Cl)c1ccc(NC(=O)c2cccc(F)c2)cc1", + "CC(OC(=O)C1CC(=O)N(c2nc(-c3ccc(Cl)cc3)cs2)C1)C(=O)c1ccccc1", + "Cc1c(CC(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)c(=O)oc2cc(O)c(Cl)cc12", + "O=C(O)c1cc(Cl)ccc1S(=O)(=O)NCCCCN1C(=O)c2cccc3cccc(c23)C1=O", + "O=C(c1ccco1)N1CCN(c2nc(-c3ccc(Cl)cc3)nc3ccccc23)CC1", + "Cn1nc(CC(=O)Nc2cc(S(=O)(=O)Nc3cccc(Cl)c3)ccc2O)c2ccccc2c1=O", + "Cc1c(NC(=O)Cn2cnc3c(=O)n(C)c(=O)n(C)c32)cccc1-c1nc2cc(Cl)ccc2o1", + "O=C(NCc1ccco1)c1cn(Cc2ccc(F)cc2)nc1OCc1ccc(F)cc1", + "O=C(Nc1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12)Oc1ccccc1", + "O=C(NCCOc1ccccc1)c1ccccc1NC(=O)c1ccccc1C(F)(F)F", + "CC(C)(CNC(=O)c1cccc(-c2noc(C(F)(F)F)n2)c1)c1coc(-c2ccccc2)n1", + "Fc1cccc(-n2cnc3c(NCc4nc5c(F)c(F)ccc5[nH]4)nc(N4CCOCC4)nc32)c1", + "O=C(NCC1[C@H]2CN(C(=O)OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C[C@@H]12)c1ccc2n[nH]nc2c1", + "O=C(NCC(c1ccccc1)c1c[nH]c2ccccc12)c1ccc(F)cc1", + "O=C(NCC(c1ccccc1)c1c[nH]c2ccccc12)c1ccccc1F", + "C[C@@H](Oc1ccc(CNC(=O)c2cccnc2Oc2ccc3c(c2)OCO3)c(F)c1)C(=O)O", + "C#CCNC(=O)c1cccc(-c2noc(C3CC(=O)N(C)C3c3ccc(F)cc3)n2)c1", + "CC(C)(O)c1ccc2c(c1)ncn2-c1cccc(-c2ccccc2C#N)c1", + "O=C(NCCc1ccccc1)c1cc(-c2cccnc2)nc2ccccc12", + "O=C1NC(=O)C(c2cn3c4c(cccc24)CCC3)C1c1c[nH]c2ccccc12", + "c1ccc([C@H]2COC(c3cccc(C4=N[C@@H](c5ccccc5)CO4)n3)=N2)cc1", + "COc1ccc(-c2c(NC(=O)c3cccs3)n(-c3ccccc3)nc(C)c2=O)cc1", + "O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)C(c1ccccc1)c1ccccc1", + "O=C(Nc1nc(-c2ccccc2)cs1)C1Cc2ccccc2CN1S(=O)(=O)c1cccs1", + "CC(C)Cc1nnc(N2C(=O)c3oc4ccccc4c(=O)c3C2c2ccc(O)cc2)s1", + "CN1C(=O)c2cccc3c(S(=O)(=O)NC(Cc4c[nH]c5ccccc45)C(=O)O)ccc1c23", + "COc1cccc(OC)c1C(=O)NC(=S)Nc1ccc(-c2nc3ccccc3o2)c(O)c1", + "Nc1cc2c3c(c1)C(c1ccccc1)=N[C@@H](NC(=O)c1cccnc1)C(=O)N3CC2", + "O=C(NC(Cc1ccccc1)c1nc2ccccc2[nH]1)c1cc(-c2ccco2)[nH]n1", + "COC(=O)Nc1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2cccnc2)cc1", + "O=C(O)c1ccc(Cn2cc(-c3ccc(C(=O)NCc4cccnc4)cc3)nn2)cc1", + "CCOc1ccc(-c2noc(-c3c(O)c4cnn(-c5ccc(C)cc5)c4[nH]c3=O)n2)cc1", + "O=C(Cc1csc(-n2cccc2)n1)NC(c1ccccc1)c1nc2ccccc2[nH]1", + "COc1ccc(C(=C2C(=O)Nc3ccccc32)c2ccc(OC)cc2)cc1", + "CCOC(=O)Cc1cc(-c2ccccc2O)nc2ccc3ccccc3c12", + "FC(F)(F)Oc1ccc(Oc2ccnc(N3CCC(NC(=S)Nc4cccnc4)CC3)c2Cl)c(Cl)c1", + "CN=C(NS(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1", + "Cn1c(=O)n(CCCO)c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1", + "O=c1[nH]c(CS(=O)(=O)c2ccc(Cl)cc2)nc2sc3c(c12)CCN(Cc1ccccc1)C3", + "O=C(O)C[C@H](NC(=O)C(Cc1cc(=O)[nH]c2ccccc12)NC(=O)c1ccc(Cl)cc1)C(=O)O", + "Cc1nn(Cc2cccc(C(=O)N/N=C/c3cccc4cccnc34)c2)c(C)c1Cl", + "Cc1nn(CC(=O)N2CCCc3ccccc32)c(=O)c2c1cnn2-c1cccc(Cl)c1", + "COc1ccc(C(C)NC(=O)c2nnn(-c3ccc(Cl)cc3)c2-c2cccnc2)cc1", + "O=C(c1cc2ccccc2[nH]1)N1CCN(c2ccc(=O)n(-c3ccc(Cl)cc3)n2)CC1", + "O=C(NCCc1c[nH]c2ccc(Cl)cc12)c1cccc(NC(=O)c2nnc(C3CC3)s2)c1", + "COc1ccc(NC(=O)CSc2nc3nccnc3c(=O)n2Cc2ccc(C)cc2)cc1Cl", + "C[C@H]1NCc2cc(-c3ccc4c(=O)c(C(=O)O)cn(C5CC5)c4c3OC(F)F)ccc21", + "C[C@@H](c1nc(-c2ccc(C#N)cc2)cs1)[C@@](Cn1cncn1)(OCOP(=O)(O)O)c1ccc(F)cc1F", + "N#Cc1ccc(N2CCCN(C(=O)c3ccn(-c4cccc(C(F)(F)F)c4)n3)CC2)cc1", + "CC(C)(C)c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)c(-c2ccnc(N)n2)s1", + "COc1cc(Cn2c(=O)n(Cc3ccc(F)cc3)c(=O)c3ncccc32)cc(OC)c1", + "O=C(Cn1c(=O)n(-c2ccc(F)cc2)c(=O)c2oc3ccccc3c21)NCC1CCCO1", + "Cc1c[nH]c(=O)n1-c1cccc(C(=O)N2CCc3c(ncn3-c3ccc(F)cc3)C2)c1", + "Cc1nc(-c2noc(-c3ccc(F)cc3)n2)cn1CC(=O)Nc1ccc2c(c1)CCC2", + "O=C(CCc1nnc2c3cc(-c4ccc(F)cc4)nn3ccn12)NCCc1cccnc1", + "COc1ccc2cc(OCC3(C(=O)O)CN(C(=O)c4ccc(F)cc4)C3)ccc2c1", + "O=C1C2C3C=CC(C4CC34)C2C(=O)N1c1ccc(Cc2ccncc2)cc1", + "CC1Cc2cc(C3Nc4ccccc4C(=O)N3c3ccccc3)ccc2O1", + "c1ccc2c(c1)C[C@H]1OC(C3(C4=N[C@H]5c6ccccc6C[C@H]5O4)CC3)=N[C@@H]21", + "Oc1ccc(-c2csc(=Nc3ccccc3)n2CCc2ccccc2)c(O)c1", + "COc1cc2nccc(Nc3cccc(Oc4ccccc4)c3)c2cc1OC", + "O=C1C(CC[S+]([O-])c2ccccc2)C(=O)N(c2ccccc2)N1c1ccccc1", + "CC(=O)N1c2ccccc2NC2=C(C(=O)CC(c3ccco3)C2)C1c1ccco1", + "CCN(C(=O)c1cccc(NC(=O)c2ccccc2C(=O)O)c1)c1ccccc1", + "Cc1ccc(C(=O)N(C)c2ccccc2)cc1NC(=O)c1ccc2c(c1)OCO2", + "COc1ccc2oc(-c3cccc(NC(=O)COc4ccccc4)c3C)nc2c1", + "CCc1ccc(OCC(=O)Nc2ccc(-c3nc4ccccc4o3)c(O)c2)cc1", + "CC1(C)CC(=O)c2c(oc3ccc(NS(=O)(=O)c4cccc5cccnc45)cc23)C1", + "CCC(=O)O[C@]1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1", + "O=C(O)c1ccc(NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)c2ccccc2)cc1", + "COc1ccc(C)c2sc(N(Cc3ccco3)C(=O)Cc3ccc4c(c3)OCO4)nc12", + "Cc1c(CC(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)c(=O)oc2cc(O)ccc12", + "Cc1nc2nccc(C(=O)N3CCc4ccccc4[C@@H]3c3ccccc3)c2[nH]1", + "Cc1ccc(Nc2c(C(N)=O)cnc3cc(-c4ccncc4)ccc23)cc1C", + "COc1ccc(-c2c(C)sc(=NC(=O)c3ccccc3)n2-c2cnc(SC)nc2)cc1", + "Cc1ccnc(NC(c2ccccc2[N+](=O)[O-])c2ccc3ccc(C)nc3c2O)c1", + "CN1C(=O)C(c2c(-c3ccccc3)[nH]c3c2c(=O)n(C)c(=O)n3C)c2ccccc21", + "CCOc1ccccc1C(=O)Nc1ccc(-n2c(C)nc3ncccc3c2=O)cc1", + "COc1ccc(CCn2c(C)c3c(=O)n(-c4nc5ccccc5s4)[nH]c3cc2=O)cc1", + "COc1cc(-c2noc(-c3ccccc3NC(=O)c3cccnc3)n2)cc(OC)c1OC", + "O=C(CSc1nnc(Cc2cccs2)n1-c1ccccc1)N1CCc2ccccc21", + "COc1cccc2c(NCc3ccccc3)nc(-n3c(N)nc4ccccc43)nc12", + "C=CC(=O)N[C@H]1C=C(C)c2c(-c3cnc4ccccc4c3)c3c(N)ncnc3n2C1", + "Nc1ccccc1NC(=O)c1ccc(CNc2nccc(-c3cccnc3)n2)cc1", + "Cc1cc(-c2ncc(CC(=O)Nc3ccc(-c4cnccn4)cn3)cc2C)ccn1", + "COc1cc(C(=O)O[C@@H]2Cc3c(O)cc(O)cc3O[C@@H]2c2cc(O)c(O)c(O)c2)cc(O)c1O", + "CCc1ccc(C(=O)COC(=O)c2ccccc2-c2ccccc2)cc1", + "COc1cc(O)c(Cc2ccccc2O)c(O)c1C(=O)/C=C/c1ccccc1", + "Cc1ccc(C(=O)NC(Cc2ccccc2)C(=O)Nc2ccc(Br)cc2)cc1", + "C=CC(=O)N1CCC(Oc2cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc2OC)CC1", + "O=C(/C=C/c1ccc(Cl)cc1)N1CCC2(CC1)CN(Cc1ccc(Cl)c(Cl)c1)C(=O)O2", + "O=C(Nc1ccc(Cl)cc1)C1CCCN(C(=O)c2cccc(-c3ccco3)c2)C1", + "COc1ccc(S(=O)(=O)N2CCCc3cc(NC(=O)c4ccccc4Cl)ccc32)cc1", + "COC(=O)c1ccc([C@H]2c3[nH]c4ccccc4c3C[C@H](C(=O)OC)N2C(=O)CCl)cc1", + "O=C(Nc1cccc(OC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)c1)c1ccco1", + "COc1ccccc1-c1nc(C2CCN(C(=O)c3cc4cc(Cl)ccc4[nH]3)CC2)no1", + "Cc1[nH]nc(-c2ccc(Cl)cc2)c1CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O", + "COc1ccc(C(C)NC(=O)Cn2cccc2-c2nc(-c3cccc(Cl)c3)no2)cc1", + "CCOc1ccc(CC(=O)Nc2cc(-c3cn4nc(OC)ccc4n3)ccc2Cl)cc1", + "COc1ccccc1CCNC(=O)c1cn(C)c2c(=O)n(-c3ccc(Cl)cc3)c(=O)[nH]c12", + "Cc1cc(CNC(=O)c2cncc(C(=O)NCc3ccc(F)c(C)c3)c2)ccc1F", + "CCn1c(CCc2ccccc2NS(=O)(=O)c2cc(F)ccc2F)nc2ccccc21", + "Nc1ccc(C2CCN(C(=O)c3ccc(Oc4ccc(C(F)(F)F)cc4)cc3)CC2)nn1", + "O=C(c1ccc(C(F)(F)F)nc1)N1CCC(Cn2nc(-c3ccccc3)ccc2=O)CC1", + "N#Cc1cc2cc(CN3CCC(Nc4ncnc5sc(CC(F)(F)F)cc45)CC3)ccc2[nH]1", + "O=C(CF)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccc2ccccc12", + "O=C1CCc2cc(NS(=O)(=O)Cc3ccccc3F)ccc2N1Cc1ccccc1", + "O=C(NC1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cc(=O)c2cc(F)ccc2o1", + "CCc1c(-c2ccc(F)cc2)nn2c1NC(=O)C2CC(=O)Nc1ccccc1C(=O)OC", + "Cc1cccc(CC(=O)N2CCc3c2ccc(-c2cn(C)c4ncnc(N)c24)c3F)n1", + "O=C(c1cccc2ccccc12)N1CCN(Cc2nnnn2-c2cccc(F)c2)CC1", + "Cc1cccc(NC(=O)C2CCCN(c3ncnc4onc(-c5ccc(F)cc5)c34)C2)n1", + "O=C(O)c1cc(I)ccc1NC(=O)[C@H](Cc1ccccc1)NCc1ccccc1", + "O=C(NCCc1nc2ccccc2[nH]1)C(c1ccccc1)c1ccccc1", + "Cc1ccc(-c2ccc(/C=N/NC3=NC(=O)C(Cc4cccc(C)c4)S3)o2)cc1", + "COc1ccc2nc(N(Cc3ccncc3)C(=O)CCc3ccccc3)sc2c1", + "COc1cc2ncnc(Nc3ccc(Oc4ccccc4)cc3C)c2cc1OC", + "O=C1OC2(CCCN(C(=O)c3ccc(Cn4ccnc4)cc3)C2)c2ccccc21", + "O=C(Cc1c[nH]c2ccccc12)NCC(c1cccnc1)S(=O)(=O)c1ccccc1", + "CC(C)CC(C(=O)Nc1nc(-c2ccccc2)cs1)N1C(=O)c2ccccc2C1=O", + "CCc1ccccc1N(C)S(=O)(=O)c1ccccc1-c1nc(-c2ccccc2)no1", + "COc1cccc(CCC(=O)Nc2ccc3c(c2)Sc2ncccc2C(=O)N3C)c1", + "COc1cc(-c2nc3cccc(C)n3c2Nc2ccc3c(c2)OCCO3)ccc1O", + "O=C(N[C@@H](Cc1ccccc1)C(=O)Nc1ccc2c(c1)OCCO2)c1cccnc1", + "Cc1cc(=O)n(CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c2ccccc12", + "O=C(N[C@H](Cc1ccccc1)C(=O)Nc1ccccn1)C1COc2ccccc2O1", + "COc1cccc(-c2nc(CC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)cs2)c1", + "COc1ccc(-c2nc(CC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)cs2)cc1", + "COc1ccccc1-c1nc(CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cs1", + "COc1ccc(C)cc1NC(=O)CN1N=C(c2ccccc2)c2ccccc2S1(=O)=O", + "O=C(NC1CCc2ccccc21)c1nnn(Cc2ccccc2)c1-n1cccc1", + "O=C(c1cccc(Nc2c(-c3ccccc3)nc3cnccn23)c1)N1CCOCC1", + "Cc1nc(-c2ccccc2)cc2nn(CC(=O)N3CCCc4ccccc43)c(=O)n12", + "COc1cc2c(cc1-c1c(C)noc1C)ncc1[nH]c(=O)n([C@H](C)c3ccccn3)c12", + "CCOc1ccc(NC(=O)Cc2nnc3ccc(C(=O)Nc4ccccc4)cn23)cc1", + "O=C(Cn1nc(-c2ccco2)ccc1=O)Nc1ccccc1-c1cn2c(n1)CCCC2", + "COCc1cc2nn(CC(=O)N3CCc4ccccc43)c(=O)n2c(-c2ccccc2)n1", + "Cn1cc(-c2ccc(S(=O)(=O)n3ccc(/C=C/C(=O)Nc4ccccc4N)c3)cc2)cn1", + "S=C(NCc1ccc2c(c1)OCO2)N1CCN(c2ncnc3c2oc2ccccc23)CC1", + "COc1ccc(CNC(=O)c2cc(-c3cncc(C)c3)ncc2-c2nccs2)nc1OC", + "COC(=O)c1cccc(C#Cc2cccc(NC(=O)N3CCn4nnc(CO)c4C3)c2)c1", + "COc1ccccc1/C=N/NC(=O)c1cccc(C(=O)N/N=C/c2ccccc2OC)n1", + "Cc1ccc(NC(=O)CSc2ccc(-c3ccc(-n4cccn4)cc3)nn2)c(C)c1", + "Cc1csc(-c2ccc(N3CCN(C(=O)c4ccc5ccccc5n4)CC3)nc2)n1", + "Cc1nc(C)c2c(n1)N(Cc1ccc(-c3ccccc3-c3nn[nH]n3)cc1)C(=O)CC2", + "O=C(C[C@@H]1NC(=O)c2ccccc2NC1=O)Nc1n[nH]c(CCc2c[nH]c3ccccc23)n1", + "Cc1nn(C)c2nc(-c3cccs3)cc(C(=O)NCc3ccccc3Cn3cncn3)c12", + "O=C(C(c1ccccc1)c1ccccc1)N1CCCc2ccccc21", + "O=C(NC(c1ccccc1)c1ccccc1)C1CC1c1ccccc1", + "CC(=O)c1cccc(NC(=O)c2ccccc2CCc2ccccc2)c1", + "CC(=O)c1cccc(NC(=O)C(C)(c2ccccc2)c2ccccc2)c1", + "COc1cccc(C(=O)Oc2cccc(N3C(=O)C4C5CCC(C5)C4C3=O)c2)c1", + "CCc1cc2c(=O)c(-c3ccc4c(c3)OCCCO4)c(C)oc2cc1OCC#N", + "COc1cc(C(=O)Oc2ccc3c(OC)c4ccoc4nc3c2OC)cc(OC)c1OC", + "Cc1cc(Nc2nc(CC3(C(=O)O)CCN(C(=O)c4cccc(Cl)c4Cl)CC3)ccc2F)n[nH]1", + "Cc1ccncc1N1CCN(C(=O)c2cn(C3CC3)c3cc(Cl)c(F)cc3c2=O)CC1", + "NC(=O)c1ccc(Oc2ccc(CN3CCC[C@H]3c3cccnc3)cc2)c(Cl)c1", + "Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1ccc2c(c1)OCC(C)(C)C(=O)N2C", + "CCC(NC(=O)C(Cc1cc(=O)[nH]c2ccccc12)NC(=O)c1ccc(Cl)cc1)C(=O)O", + "O=c1[nH]c2ccc(Cl)cc2c(N[C@@H]2CN3CCC2CC3)c1-c1nc2ccccc2[nH]1", + "Cc1cccc(-c2nc(Cn3nnc(C(=O)NCc4cccc(Cl)c4)c3C)c(C)o2)c1", + "Cc1nn(C)c(C)c1CNC(=O)c1[nH]c2ccccc2c1NC(=O)c1ccc(Cl)cc1", + "O=C(NCc1ccco1)C1CCCN(c2nccn3nc(-c4ccccc4Cl)cc23)C1", + "COc1ccc(NC(=O)c2ccc(C(=N)N(C)C)cc2)c(C(=O)Nc2ccc(Cl)cn2)c1", + "CC(C)(Oc1ccc(CCNC(=O)c2ccc(-c3ccc(Cl)cc3)o2)cc1)C(=O)O", + "CC(OC(=O)CCN1C(=O)C2C3C=CC(C4CC34)C2C1=O)C(=O)c1cccc(Cl)c1", + "CC[C@@H](Oc1nc(Oc2cc(C)cc(-c3cccc(CN)c3)c2)c(F)cc1F)C(=O)O", + "O=C1C2=C(CCN(Cc3ccccc3)C2)N2CCN=C2N1Cc1ccc(F)cc1F", + "O=C(c1ccc(-n2ccc(C(F)(F)F)n2)cc1)N1CCC(C(O)c2ccccc2)CC1", + "CC(C)(C)c1ccccc1Oc1ncccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1", + "Cc1cc2c(cc1CNC(=O)Cn1c(C(F)(F)F)nc3cc4c(cc31)OCCO4)OCCCO2", + "CN1CCN(c2ccc(-c3cccc(NC(=O)c4ccc(C(F)(F)F)cc4)c3)nn2)CC1", + "CCc1nc2sc(C(c3ccc(F)c(F)c3)N3CCN(c4ccc(F)cc4)CC3)c(O)n2n1", + "Cc1cc([C@H](C)Nc2nccc(N3C(=O)OC[C@@H]3[C@H](C)F)n2)ncc1-c1ccnc(C(F)(F)F)c1", + "O=C(NCC1(c2ccccc2)CCCC1)C(=O)Nc1cnc2c(F)cccc2c1", + "CCCCOc1ccccc1-c1cc2c(=O)n(Cc3cccc(F)c3)ccn2n1", + "O=C(c1ccc(F)cc1)N1CCCN(C(=O)c2csc(Cc3ccccc3)n2)CC1", + "Cc1[nH]c(SCc2ccccc2F)nc(=O)c1CC(=O)N1CCc2ccccc2C1", + "COc1cc(CCC(=O)NCC(c2ccc(F)cc2)c2c[nH]c3ccccc23)on1", + "COc1cc(=O)n(-c2ccccc2C)nc1C(=O)N1c2ccc(F)cc2CCC1C", + "COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C1CC(=O)N(c2ccc(F)cc2)C1", + "COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C1CC(=O)N(c2ccccc2F)C1", + "CCOC(=O)c1ccccc1NC(=O)CCCn1nc(-c2ccc(F)cc2)ccc1=O", + "Cc1c(C(=O)N2CCOc3ccc(-c4ccc(N)nc4)cc3C2)ccc(S(C)(=O)=O)c1F", + "COc1cc(C(C)=O)ccc1OCC(=O)NCCn1nc(-c2ccc(F)cc2)ccc1=O", + "CCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)cc1OCC(=O)Nc1ccc(OC)cc1OC", + "O=C(CCNc1ncccn1)NCC(c1ccc(F)cc1)c1c[nH]c2ccccc12", + "O=C(NCCCn1ccnc1)c1nn(-c2ccc(F)cc2)cc1OCc1ccccc1", + "COc1ccc(NC(=O)C2CCN(C(=O)c3nnc(C(=O)Nc4ccc(F)cc4)s3)CC2)cc1", + "COCCOc1cnc2ccn([C@H](C)c3nnc4c(F)cc(-c5cnn(C)c5)cn34)c(=O)c2c1", + "COc1ccc(OC)c(CN(C(C)=O)c2cc(F)ccc2Oc2ccccc2)c1", + "COc1cccc(CNCc2ccc(C(=O)O)cc2)c1OCc1ccccc1F", + "O=C(CCc1ccccc1)NNC(=O)C(c1ccccc1)c1ccccc1", + "O=C(Cc1cccc2ccccc12)Nc1cccc(N2CCCCC2=O)c1", + "O=C(NCc1cccc2ccccc12)N1CCC(c2ccc3c(c2)OCO3)C1", + "CC(=O)N1CCCc2ccc(NC(=O)COc3ccc4ccccc4c3)cc21", + "COc1cc(NC(=O)c2cccc3ccccc23)ccc1N1CCCCC1=O", + "CC(=O)Nc1ccc(-c2cc(C(=O)c3ccccc3)sc2N2CCOCC2)cc1", + "O=C(Nc1ccc(N2CCCCS2(=O)=O)cc1)c1ccc(-c2ccccc2)cc1", + "O=S1(=O)c2ccccc2NC(c2cccc(OC3CSC3)c2)N1Cc1ccccc1", + "CCc1ccc(C(=O)N2CCN(C(=O)c3coc(=O)c4ccccc34)CC2)cc1", + "Cc1ccc(C(=O)c2cnc3cc4c(cc3c2N2CCOCC2)OCO4)cc1C", + "CCOc1cc(/C=N/Nc2ccccc2C(=O)O)ccc1OCc1ccccc1", + "COc1cccc(OC)c1C(=O)Nc1cccc(NC(=O)c2ccccc2C)c1", + "CCN1C(=O)c2ccccc2Oc2ccc(C(=O)NC(C)Cc3ccco3)cc21", + "O=C(Cc1ccc2c(c1)OCO2)N1CCC(Oc2cccc3cccnc23)CC1", + "COc1ccc(CC(=O)Nc2ccc3c(c2)N(C(=O)c2cccs2)CC3)cc1OC", + "COc1cccc(C(=O)Nc2ccc3c(c2)N(C(=O)c2cccs2)CCC3)c1OC", + "COc1ccc(N2CCN(C(=O)c3cc4c(s3)-c3ccccc3S(=O)(=O)C4)CC2)cc1", + "COc1ccc(OC)c2sc(N(CC3CCCO3)C(=O)c3cc4ccccc4o3)nc12", + "COCCn1c(-c2cc(OC)c(OC)c(OC)c2)nc2oc3ccccc3c(=O)c2c1=O", + "CC(NC(=O)c1cccc2c1CCN2C(=O)Nc1ccccc1)c1cccnc1", + "O=C(c1ccc2c(c1)n(Cc1ccccc1)c(=O)c1ccnn12)N1CCCCC1", + "CC1(C)CC(=O)C2=C(C1)Nc1nc(-c3ccccc3)nn1C2c1cccc(O)c1", + "COc1ccccc1-c1csc(C2CCN(C(=O)c3cn4ccccc4n3)CC2)n1", + "NC(=O)c1cc(C(=O)N2CCOC3(CCc4ccccc43)C2)nn1-c1ccccc1", + "CC(NC(=O)c1cn(C)c2c(=O)n(Cc3ccccc3)c(=O)[nH]c12)c1ccccc1", + "CCOC(=O)c1nn(-c2ccccc2)c(=O)cc1NCCc1c[nH]c2ccccc12", + "CSc1nc(Oc2cc(C)cc(C(C)C)c2)cc(-n2[nH]c(=O)c3ccccc3c2=O)n1", + "COc1ccc(OC)c(-c2cc(C(=O)NCc3cncc(-c4cccs4)c3)n(C)n2)c1", + "COc1ccc2c(=O)n(CC3CCN(C(=O)c4nc5ccccc5s4)CC3)cnc2c1", + "Cc1nc(-c2ccc(S(=O)(=O)N3CCC(c4ccc5cccnc5n4)CC3)cc2)co1", + "COc1ccc(C2=NN(C(=O)CSc3ncccn3)C(c3ccc(OC)cc3)C2)cc1", + "Cc1cc(C)c2nc(N(CCn3cccn3)C(=O)c3ccc4c(c3)OCCO4)sc2c1", + "COc1ccccc1CNC(=O)CSc1nc2c(-c3ccccc3)c[nH]c2c(=O)n1C", + "O=C(CNC(=O)c1ccccc1)NCCSc1ccc(C(=O)Nc2ccccc2)cn1", + "CC(=O)Nc1nc(-c2cccc(NS(=O)(=O)c3cccc4c(N(C)C)cccc34)c2)cs1", + "COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CSCc1nc(=O)c2ccccc2[nH]1", + "Cc1ccc(S(=O)(=O)N/N=C2/C/C(=N\\NS(=O)(=O)c3ccc(C)cc3)c3ccccc32)cc1", + "CC1(C)NC2N(C1=O)c1ccccc1C2(O)CC(C(=O)O)n1cnc2ccccc2c1=O", + "COc1cc(OC)c2c(C)c(CC(=O)Nc3ccc(Cn4cncn4)cc3)c(=O)oc2c1", + "CCOC(=O)C1(C)C=C(Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)C(=O)N1c1ccccc1", + "CC1(C)C(=O)N2c3ccccc3C(O)(CC(C(=O)O)n3cnc4ccccc4c3=O)C2N1O", + "N#Cc1ccc(-c2nc(-c3ccc4c(c3)ncn4CCN3CCCCC3)no2)cc1", + "Cc1cc(NC(=O)c2nn(C)c3ccccc23)ccc1NC(=O)c1cnc2n1CCC2", + "Cc1cc(NC(=O)c2nn(C)c3ccccc23)ccc1NC(=O)c1cnn2c1CCC2", + "CN(C)C(=O)Cn1ccc(NC(=O)c2cc(-c3ccccc3)n(-c3ccccc3)n2)n1", + "N#CCNC(=O)c1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1", + "O=C(Cc1c[nH]c2ccccc12)N1CCN(C(=O)c2cc(-c3ccncc3)n[nH]2)CC1", + "Cc1[nH]c2ccc(-c3nnc(SCC(=O)NCCc4nc5ccccc5[nH]4)o3)cc2c1C", + "Cc1nn(CC(=O)N2CCN(c3ccccn3)CC2)c(=O)c2nc(-c3ccccc3)sc12", + "COc1cccc(NC(=O)C2CCN(c3nc4ccc(-c5cncnc5)nc4s3)CC2)c1", + "Cn1cc(-c2cnc(OC3CCN(C(=O)c4nc(-c5ccccc5)cs4)CC3)nc2)cn1", + "O=C(c1ccc(-c2noc(C3CC3)n2)cc1)N1CCCN(c2nc3ncccc3o2)CC1", + "COc1c2ccc(C(=O)N3CC(Cn4nc(-c5cccnc5)ccc4=O)C3)cc2nn1C", + "Nc1c(Cc2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c(=O)[nH]c(=O)n1Cc1ccccc1", + "O=C(O)CNc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2cccnc2)n1", + "Cc1c(C#N)cccc1-c1cc(-c2cn(Cc3cccc(C(C)(C)O)n3)nn2)nc(N)n1", + "Cc1ccccc1-n1c([C@H](C)Nc2nc(N)nc3nc[nH]c23)nc2cccc(C)c2c1=O", + "COc1cc2c(cc1-c1coc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3c1=O)OCO2", + "COc1c2c(cc3occ(-c4ccc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc4)c(=O)c13)OCO2", + "COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1", + "COc1cc(-c2oc3cc(OC4OC(C(=O)O)C(O)C(O)C4O)cc(O)c3c(=O)c2OC)ccc1O", + "CC(=O)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@@H]1O", + "C=C(C)[C@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(OC)c(OC)cc4[C@@H]2C3=O)O1", + "COc1cc2c(cc1OC)[C@@H]1C(=O)c3ccc4c(c3O[C@@H]1CO2)C=CC(C)(C)O4", + "C=C(C)[C@H]1Cc2c(ccc3c2O[C@@H]2C(O)Oc4cc(OC)c(OC)cc4[C@@H]2C3=O)O1", + "C=C(C)[C@@H]1Cc2c(ccc3c2O[C@H]2COc4cc(OC)c(OC)cc4[C@@]2(O)C3=O)O1", + "Cc1cc(Br)ccc1NC(=O)C1CCN(C(=O)c2cccn2-c2cccnc2)CC1", + "COc1nc(NCCc2ccc(Cl)cc2Cl)cc(-c2cccc(C(C)(C)C(=O)O)c2)n1", + "CN(CCNc1ccnc2cc(Cl)ccc12)CCNc1ccnc2cc(Cl)ccc12", + "COc1cc2c(cc1Cc1cccc(Cl)c1F)c(=O)c(C(=O)O)cn2[C@H](CO)C(C)C", + "O=C(O)c1cccc(-c2cccc(NCCNC[C@H](O)c3cccc(Cl)c3)c2)c1", + "COc1cc(NCC(O)Cn2c3ccccc3c3ccccc32)c(OC)cc1Cl", + "COc1ccc2c(c1)c(CC(=O)N1CCOCC1)c(C)n2C(=O)c1ccc(Cl)cc1", + "Cc1noc(-c2ccc(CSCCC(=O)O)cc2)c1NC(=O)OC(C)c1ccccc1Cl", + "Cc1ccc(NC(=O)COc2cc(C)nc(N3CCc4ccccc4C3)n2)c(Cl)c1", + "CCSc1ncc(Cl)c(C(=O)NC(Cc2ccccc2)C(=O)Nc2ccc(OC)cc2)n1", + "CCOc1ccc(NC(=O)C(Cc2ccccc2)NC(=O)c2nc(SC)ncc2Cl)cc1", + "COc1ccc(-n2nccn2)c(C(=O)N2CCC[C@@]2(C)c2nc3c(C)c(Cl)ccc3[nH]2)c1", + "CC(=O)Nc1ccc2c(c1)CN(C(=O)c1c(F)cccc1F)C(C(=O)N1CCCC1)C2", + "COc1cc2nc(C(=O)N3CCCCC3)cc(Nc3ccc(F)c(F)c3)c2cc1OC", + "COc1cccc(C2(c3noc(C(F)(F)c4ccccc4OCC(=O)N(C)C)n3)CC2)c1", + "CN1CCN(c2ccc(-c3cccc(NC(=O)COc4ccc(F)cc4F)c3)nn2)CC1", + "COc1cc(/C=C/C(=O)NCCn2c(C(F)(F)F)cc3ccccc32)cc(OC)c1OC", + "CC1(C(=O)NCc2ccc3c(c2)OCO3)CCN(C(=O)c2ccccc2C(F)(F)F)CC1", + "COc1ccc(C2CC(C(F)(F)F)n3ncc(C(=O)NCCc4ccccc4)c3N2)cc1", + "COc1ccc(C(CC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)NC(=O)C(F)(F)F)cc1", + "COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N(C)Cc4cnn(C)c4C)cc3n2)cc1OC", + "O=S(=O)(c1ccc(F)cc1)N(CCO)CC(O)Cn1c2ccccc2c2ccccc21", + "COc1ccc2c(c1)c(C(=O)Nc1cc(C(=O)OC(C)(C)C)ccc1F)cn2C(C)=O", + "COc1ccc(NC(=O)Cn2cc(OCc3ccccc3F)c(=O)cc2C)c(OC)c1", + "COC(=O)c1ccc(COc2coc(CN3CCN(c4ccccc4F)CC3)cc2=O)o1", + "Cn1cc(CCNC(=O)CCc2c(-c3ccccc3)[nH]c3ccc(F)cc23)cn1", + "O=C(Nc1c(C(=O)N2CCCCCC2)cnn1-c1ccccc1)c1cccc(F)c1", + "COc1ccc2c(=O)n(CC3CCN(Cc4ccc(C#N)cc4F)CC3)cnc2c1", + "CC(NC(=O)c1ccc(Oc2nccnc2N2CCSCC2)cc1)c1ccc(F)cc1", + "CCC(SC1=Nc2ccccc2C2=NC(C(C)C)C(=O)N12)C(=O)Nc1ccc(F)cc1", + "O=C(Nc1nc(CCC(=O)N2CCN(c3ccccc3)CC2)cs1)c1ccc(F)cc1", + "O=C(c1ccccc1)C1CCN(C(=O)c2cn(CC(O)c3ccccc3F)nn2)CC1", + "CCOc1cc(C2C(C(=O)OC)=C(C)Nc3ncnn32)ccc1OCc1ccccc1F", + "O=C(NCCn1nc(-c2ccc(F)cc2)ccc1=O)c1ccc(S(=O)(=O)N2CCCC2)cc1", + "CCc1cc(Nc2nc(-c3ccc(-n4cnc(C)c4)c(F)c3)cs2)c(C)cc1C", + "COc1nc(-c2cc(C)c(N[C@@H](C)c3ccc(F)cc3)nn2)ccc1-n1cnc(C)c1", + "COc1ccc(-c2ncnc(N3CCN(Cc4nc5ccccc5[nH]4)CC3)c2F)cc1", + "CC(Nc1nc(N2CCOCC2)c2cnn(-c3ccc(F)cc3)c2n1)c1ccccc1", + "CCc1ccc(NC(=O)Cn2nc3cc(C)nc(Nc4ccc(F)c(C)c4)n3c2=O)cc1", + "COC(=O)c1cccc(NC(=O)NC2CCN(c3ccnc(Nc4ccc(F)cc4)n3)C2)c1", + "O/N=c1\\cc(-c2cc3sccc3cn2)oc2ccc(CCCN3CCOCC3)cc12", + "CS(=O)(=O)N1CCCc2cc(C(=O)Nc3ccc(Cc4ccncc4)cc3)ccc21", + "CCN1C(=O)COc2ccc(-c3csc(NC(=O)CCc4ccc(C)cc4)n3)cc21", + "CCN1C(=O)COc2ccc(-c3nc(NC(=O)CCc4ccccc4)sc3C)cc21", + "COc1ccc(C)cc1NC(=O)c1ccc(C(=O)Nc2cc(C)ccc2OC)nc1", + "COc1ccc2c(ccn2CCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c1", + "CC(C)CN1C(=O)CCc2cc(NC(=O)CN3C(=O)c4ccccc4C3=O)ccc21", + "COc1ccc(OCC(=O)Nc2c(C#N)c(C)c(C)n2-c2ccc(OC)cc2)cc1", + "Cc1ccc(C)c2sc(OC3CCN(C(=O)Cn4c(=O)oc5ccccc54)CC3)nc12", + "Cc1ccccc1NC(=O)c1sc(NC(=O)c2ccncc2)c(C(=O)OC(C)C)c1C", + "CCOc1ccccc1NC(=O)Cc1csc2nc(-c3ccc(OC)c(OC)c3)cn12", + "COc1ccc(OC)c(-c2cc(C(=O)N(Cc3ccsc3)Cc3ccco3)n(C)n2)c1", + "COc1ccc(S(=O)(=O)Nc2cc(-c3cn4ccc(C)cc4n3)ccc2C)cc1OC", + "CCOC(=O)c1c(NC(=O)CC2Nc3cccc4cccc(c34)NC2=O)sc(C)c1C", + "COc1ccc2[nH]cc(CCNC(=O)c3ccc(NC(=O)C4=CSCCO4)cc3)c2c1", + "COc1ccc(Cc2nnc(C3CCN(C(=O)c4ccc5c(c4)OCO5)CC3)s2)cc1", + "CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(O)ccc3nc2-1", + "O=c1nc(OCC2COCCO2)cc2n1CCc1cc(OCc3ccccn3)ccc1-2", + "COC(=O)c1ccc(NC(=O)CCCn2nc(-c3cccc(OC)c3)ccc2=O)cc1", + "COc1ccc(-c2ccc(=O)n(CC(=O)N[C@@H](Cc3ccccc3)C(=O)O)n2)cc1OC", + "CCOc1ccc(-c2ccc(=O)n(CCNC(=O)COc3ccc4c(c3)OCO4)n2)cc1", + "Cc1ccccc1N1CCN(c2nccn3nc(-c4ccccc4)cc23)CC1", + "O=C(Cn1ncc2c(=O)[nH]cnc21)NC(CCCc1ccccc1)c1ccccc1", + "Cc1nc2cc[nH]n2c(=O)c1CC(=O)N(Cc1ccccc1)C(C)c1ccccn1", + "CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cccc4c(N)nccc34)cc2)no1", + "CCN(Cc1ccccc1)C(=O)Cn1c(=O)n(C)c2cnc(-c3ccccc3)nc21", + "Cc1ccc(Nc2nc(C(=O)NCCc3c(C)noc3C)nc3ccccc23)cc1", + "CC(=O)c1cccc(NC(=O)Nc2cccc(-c3ccc(N4CCCC4)nn3)c2)c1", + "CCCc1nnc2c(=O)n(CC(=O)N3CCCc4ccccc43)c3ccccc3n12", + "Cn1c(=O)c2ccc(C(=O)N3CCC(c4ccc5cccnc5n4)CC3)cc2n1C", + "COc1ccc(C(NC(=O)NCc2nc(-c3ccco3)n[nH]2)c2ccc(C)cc2)cc1", + "CCOc1ccc2ccccc2c1C(=O)Nc1cc(C)nn1-c1nc(=O)cc(CC)[nH]1", + "COc1ccc2c(=O)n(CC3CCN(c4cc(=O)n5ccccc5n4)CC3)cnc2c1", + "O=C(Cn1nc(-c2ccccc2)c2sc(N3CCCCC3)nc2c1=O)NCc1ccco1", + "CC1=C(c2ccccc2)S(=O)(=O)N=C1N1CCCN(C(=O)Nc2cccc(C#N)c2)CC1", + "Cc1ccc(-c2cc(C(=O)NCC3CCCC34NC(=O)NC4=O)c3c(C)noc3n2)cc1", + "CCOc1ccc(-c2cc3c(=O)n(CC(=O)NCc4cccc(OC)c4)ncn3n2)cc1", + "C=CC(C)(C)C12C=C(O)C(=O)N3/C(=C\\c4cnc[nH]4)C(=O)NC31N(OC)c1ccccc12", + "O=C(COc1ccc2c(c1)OCO2)Nc1cc(N2CCN(c3ccccc3)CC2)ncn1", + "O=C(NCc1ccc2c(c1)OCO2)C1CCCN(C(=O)c2cc(-c3ccncc3)n[nH]2)C1", + "COc1ccc(-c2nnc(SCC(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)o2)cc1OC", + "Cc1ccc(SCc2cc(=O)nc(Nc3nc(C)c4cc(C)c(C)cc4n3)[nH]2)cc1", + "Cc1ccc(C)c(-n2ncc(NCc3nnc4n(C)c(=O)c5ccccc5n34)c2C)c1", + "Cc1cccc(/C=N/Nc2cc(N3CCOCC3)n3nc(-c4ccncc4)cc3n2)c1", + "COc1nn(C)cc1C(=O)N1CCC(c2ccc3cc(-c4cncnc4)cnc3n2)CC1", + "CN1CCN(c2nc(Nc3ccc4c(c3)OCO4)c3cnn(-c4ccccc4)c3n2)CC1", + "COc1ccc(-c2cc3c(=O)n(CC(=O)N4CCN(c5ccccn5)CC4)ncn3n2)cc1", + "C#CCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1", + "CC(Oc1ccccc1)C(=O)N(Cc1ccccc1)Cc1ccccc1", + "CN(Cc1cccc2ccccc12)C(=O)c1ccc2c(c1)CC(C)(C)O2", + "COc1ccc(C)cc1C(=O)NC(c1ccccc1)c1cccc(S(C)(=O)=O)c1", + "NC(C(=O)O)C(O)c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1", + "CC(=O)O[C@H]1Cc2cc3c(cc2[C@H]2N(C)Cc4c(ccc5c4OCO5)[C@@]12C)OCO3", + "COc1ccc2c(=O)c(Oc3ccc(C(=O)NCC4CCCO4)cc3)c(C)oc2c1", + "CCc1cc2c(C)cc(=O)oc2cc1OCC(=O)N[C@@H](Cc1ccccc1)C(=O)O", + "CC(C)C[C@H](NC(=O)COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1)C(=O)O", + "Cc1c(CCC(=O)N[C@H](Cc2ccc(O)cc2)C(=O)O)c(=O)oc2c(C)c(O)ccc12", + "CCOC(=O)CS(=O)(=O)c1ccc([C@@H](CO)NC(=O)c2cc3c(Cl)c(Cl)c(C)cc3n2C)cc1", + "CC(C)c1cnc(-c2cc(Cl)ccc2F)cc1Nc1ccncc1C(=O)NC(CO)CO", + "COc1ccc(Cl)cc1C(=O)N1CCC(Cn2ccnc2-c2ccccc2)CC1", + "O=C(CCc1ccccc1)N1CCC(O)(Cn2cnc3cc(Cl)ccc3c2=O)CC1", + "COc1ccc(Cl)cc1NC(=O)CSc1cn(CC(=O)N2CCCC2)c2ccccc12", + "Cc1c(CC(=O)N2CCN(CCc3ccccn3)CC2)c(=O)oc2cc(O)c(Cl)cc12", + "COc1ccc(-c2ccc(=O)n(CCNC(=O)COc3cc(C)c(Cl)c(C)c3)n2)cc1", + "COc1ccc(-c2ccc(=O)n(CCCC(=O)Nc3cccc(Cl)c3C)n2)cc1OC", + "O=C1C(=O)N(CCCN2CCOCC2)C(c2cccnc2)/C1=C(\\O)c1ccc(Cl)cc1", + "O=C(N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)N1C[C@@H](O)[C@@H](O)C1)c1cc2cc(Cl)ccc2[nH]1", + "Cn1cc(-c2ccc(-c3cncc(Cl)c3N3CCC4(CCNC4=O)CC3)cc2)cn1", + "O=C(C1Cc2ccccc2CN1C(=O)Cc1ccc(C(F)F)cc1)N1CCCC1", + "CCOc1ccccc1C(=O)NCc1coc(-c2ccc(OC(F)F)c(OC(C)C)c2)n1", + "Cc1nn(-c2ccc(F)cc2)c(C)c1S(=O)(=O)N1CCC(C(=O)Nc2ccccc2F)CC1", + "CCN1CCN(C(c2ccc(C(F)(F)F)cc2)c2ccc3cccnc3c2O)CC1", + "Cc1cc(C)c(CNC(=O)c2c(C)cn(Cc3ccc(C(F)(F)F)cc3)c2C)c(=O)[nH]1", + "CN(CC1CCN(C(=O)c2cccc(-n3cccn3)c2)CC1)c1cc(C(F)(F)F)ccn1", + "Cc1cc(NC(=O)CN2CCc3[nH]c4c(C)c(C)ccc4c(=O)c3C2)ccc1F", + "COCCn1cc(CC(=O)NCCc2c[nH]c3ccc(F)cc23)c2ccccc21", + "CC(C)Cc1ccc(-c2nc(-c3ccc(CN4CC(C(=O)O)C4)c(F)c3)no2)cc1", + "COc1ccccc1OCC(=O)N1CCN(Cc2nc(-c3ccc(F)cc3)cs2)CC1", + "C[C@@H](N)COc1ccc(-c2cnc3ccc(N[C@H](C)c4cccc(F)c4)nn23)cc1", + "Cn1c(=O)n(Cc2ccccc2F)c(=O)c2c(N3CCN(C(=O)C4CC4)CC3)ccnc21", + "Cn1ncc2c(NCc3ccccc3)nc(N3CCN(c4ccc(F)cc4)CC3)nc21", + "CCn1c2ccccc2c2cc(CNCc3ccccc3OC)ccc21", + "CC(C)(C)c1ccc(C(=O)Nc2ccc(Nc3ccccc3)cc2)cc1", + "CC(CCc1ccccn1)(CCc1ccccn1)C(=O)c1ccccc1", + "C#CCOc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=O)n2C(C)C", + "c1ccc([C@@H]2COC(C3(C4=N[C@H](c5ccccc5)CO4)CCCC3)=N2)cc1", + "CC(C)COc1ccc(C(=O)N(Cc2ccccc2)c2ccccn2)cc1", + "Cc1cc(O)c(-c2ccc([C@@H](C)CN(C)C)cc2)c2c1[nH]c(=O)c1sccc12", + "COc1ccc(CC(=O)NCC(c2cccs2)N2CCc3ccccc32)cc1", + "CC12CCC(C(=O)N(CNc3ccc4c(c3)oc3ccccc34)C1=O)C2(C)C", + "O=C(NC1CCCCC1)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O", + "CS(=O)(=O)c1cccc(NC(=O)N2CCC(c3cccc4ccccc34)CC2)c1", + "CC(=O)c1sc2nc(C)c3c(c2c1N)CC(C)(O)C(C(C)=O)C3c1ccccc1", + "CC(C)c1ccc(-c2nc(CC(=O)N[C@@H](Cc3ccccc3)C(=O)O)cs2)cc1", + "CCCCc1ncc(/C=C(\\Cc2cccs2)C(=O)O)n1Cc1ccc(C(=O)O)cc1", + "CCCC1=C(C(=O)OCC)C(c2c(OC)ccc3ccccc23)N2C(=O)CSC2=N1", + "Cc1ccc2c(c1)cc(S(=O)(=O)c1ccccc1)c(=O)n2CC(=O)N1CCCCC1", + "COC(=O)[C@H](CCSC)NC(=O)c1cc(-c2cccc(OC)c2)nc2ccccc12", + "CCOc1ccc2ccccc2c1C(=O)Nc1ccc(N2CCCCS2(=O)=O)cc1", + "COc1ccc(N(C(=O)C2CCCCC2)S(=O)(=O)c2cccc3cccnc23)cc1", + "CN(C)S(=O)(=O)c1ccc(NC(=O)c2ccc(OCCc3ccccc3)cc2)cc1", + "O=S(=O)(NCC(c1ccsc1)N1CCc2ccccc2C1)c1ccc2c(c1)OCCO2", + "COc1cc2c(cc1OC)CN(C(=O)CCc1c[nH]c3ccccc13)C(C(=O)O)C2", + "CC(Oc1coc(CN2CCN(C(=O)c3ccco3)CC2)cc1=O)c1ccccc1", + "N#Cc1ccccc1-c1ccc(CN[C@@H]2CC(Cn3cccn3)C[C@H]2O)cc1", + "Cc1nc(-c2ccc(C(=O)N3[C@@H]4CC[C@H]3CC(c3ccccc3)C4)cc2)n[nH]1", + "CN1C/C=C/CCOc2cccc(c2)-c2ccnc(n2)Nc2cccc(c2)C1", + "c1ccc(CNc2nc(N3CCOc4ccccc43)nc3c2CCCC3)cc1", + "O=C(CCn1ccc2ccccc21)N1CCCCC1c1nc2ccccc2[nH]1", + "Cc1ccc(Cc2ccccn2)cc1NC(=O)c1cncc(N2CCOCC2)c1", + "CC(=O)N1CCc2cc(C(=O)N(C)Cc3nccn3Cc3ccccc3)ccc21", + "CCn1cc(C(=O)NC(C)Cc2c[nH]c3ccccc23)c(=O)c2ccc(C)nc21", + "CCN(C(=O)c1cc2c(=O)n(CC(C)C)c3ccccc3n2n1)c1ccccc1", + "O=C(CC(c1ccccc1)c1ccccc1)Nc1cc(N2CCOCC2)ncn1", + "COc1ccccc1-c1ccc(SCC(=O)N2CCN(c3ccccc3)CC2)nn1", + "Cc1ccccc1CN(c1ccc(C(C)C)cc1)S(=O)(=O)c1cccn2cnnc12", + "CCc1csc(-c2ccc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc2)n1", + "COCCNC(=O)CSc1nc2c([nH]c3ccccc32)c(=O)n1-c1cccc(C)c1C", + "Cc1ccc(NC(=O)c2cnc(SCC(=O)NCc3ccccc3)n(C)c2=O)cc1C", + "O=C(Cc1csc(Nc2ccccc2)n1)N1CCN(Cc2ccc3c(c2)OCO3)CC1", + "COc1ccc2nc(-c3ccc(C)c(NS(=O)(=O)c4cc(C)c(C)cc4C)c3)cn2n1", + "COc1ccccc1CNC(=O)CSc1nc(=O)n(Cc2ccccn2)c2c1CCC2", + "Cn1c(=O)oc2ccc(-c3ccc(C[C@@H](C#N)NC(=O)[C@@H]4CNCCCO4)cc3)cc21", + "COc1ccc(CCNC(=O)Cn2c(-c3nnc(C)o3)cc3ccccc32)cc1OC", + "O=C(Cn1cc(-c2ccccc2)c(N2CCOCC2)n1)Nc1ccc2c(c1)OCCO2", + "Cc1ccccc1-c1noc(N2CCC(C(=O)NCc3ccc4c(c3)OCO4)CC2)n1", + "CCOC(=O)c1nc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)c2ccccc2n1", + "CCOc1ccc(S(=O)(=O)Nc2ccc(-c3cn4ccc(C)nc4n3)cc2)c(OCC)c1", + "CC(C)(C)OC(=O)CN1C(=O)C(Sc2nnc(-c3ccncc3)o2)CCc2ccccc21", + "Cn1c(=O)[nH]c(=O)c2c1nc(SCCc1ccccc1)n2CC(O)COc1ccccc1", + "CCOC(=O)c1cccc(NC(=O)Cn2c(=O)c(CCC(=O)NC)nc3ccccc32)c1", + "COc1cc(NS(=O)(=O)c2cc(-c3cnn4c(C)cc(C)nc34)ccc2OC)cc(OC)c1", + "Cc1cnc(-c2ccccc2C(C)C)nc1NCc1ccc(-n2ccnn2)cc1", + "Cc1ccc(C)c(-n2ncc3c(N4CCN(c5ccccc5)CC4)ncnc32)c1", + "O=C(Nc1ccccc1)N1CCC(Nc2nc(-c3cccnc3)nc3c2CCC3)C1", + "Cc1cc(C)nc(NC(Cc2ccccc2)C(=O)NCc2nc3ccccc3[nH]2)n1", + "Cc1ccc(-c2nc3cnccn3c2NCCC(=O)NC(C)c2ccccn2)cc1", + "CC(C)CC(NC(=O)Cc1ccc(-c2ccccc2)cc1)c1nc(-c2ncn[nH]2)no1", + "CN1c2ccccc2C(=O)Nc2cnc(Nc3ccc(N4CCC(O)CC4)cc3)nc21", + "O=C(CCc1nnc2c3cc(-c4ccccc4)nn3ccn12)N1CCC2(CC1)OCCO2", + "COc1ccccc1-c1ccc(=O)n(C2CN(C(=O)c3ccc(N4CCCC4)nn3)C2)n1", + "COc1ccc(-c2nnc(SCC(=O)CSc3nnc(-c4ccc(OC)cc4)n3C)n2C)cc1", + "O=C(Nc1ccc2[nH]nc(NC(=O)C3CCn4ccnc4C3)c2c1)C1CCn2ccnc2C1", + "Cc1nnc2ccc(N3CCCN(C(=O)Cn4nc(-c5ccccc5)ccc4=O)CC3)nn12", + "COc1ccc(-c2nc(N3CCOCC3)c3sc(CN(C)c4ncc(C(=O)NO)cn4)cc3n2)cn1", + "COc1cc(O)c2c(=O)cc(-c3cccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3O)oc2c1OC", + "COc1cc(-c2cc(=O)c3c(O)c(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)ccc1O", + "COc1cc(-c2cc(=O)c3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)cc3o2)cc(OC)c1O", + "COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2c(c1O)C(=O)c1c(cc(C)c(O)c1OC)C2=O", + "Cc1cc(/C=C2\\CC/C(=C\\c3cc(C)c(O)c(C)c3)C2=O)cc(C)c1O", + "CC1=C(OC(C)C)C2(OC(C)C(c3ccccc3)(c3ccccc3)O2)C1=O", + "CC12CCC3C1C(c1c(cc(O)c(C(=O)c4ccccc4)c1O)O2)C3(C)C", + "CC(C)=CCC/C(C)=C/COc1ccc2oc3cc(O)cc(O)c3c(=O)c2c1", + "CC(C)=CCc1c(O)c(CC=C(C)C)c2oc3c(O)cccc3c(=O)c2c1O", + "CC(C)=CCc1c(O)cc2oc3cc(O)c(O)c(CC=C(C)C)c3c(=O)c2c1O", + "COc1ccc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(OC)c(OC)c2)cc1OC", + "CCCCCOC(=O)COc1ccc2c(=O)c(-c3ccccc3OC)coc2c1", + "COc1cc2c(cc1OC)[C@@H]1C(=O)c3ccc4c(c3O[C@@H]1CO2)C[C@H](C(C)C)O4", + "NC1CCC(Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC1", + "CNC(=O)CN1CCC(Oc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)CC1", + "CN1C(=O)CCc2cc(C(=O)NCC3(c4ccc(Cl)cc4)CCOCC3)ccc21", + "CC1CCN(C(=O)CS(=O)(=O)c2cn(Cc3ccccc3Cl)c3ccccc23)CC1", + "CCCN=C1S/C(=C\\c2ccc(OC[C@H](O)CO)c(Cl)c2)C(=O)N1c1ccccc1C", + "Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@H](CC(=O)OC(C)(C)C)c1nnc(C)n1-2", + "Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)OC(C)(C)C)c1nnc(C)n1-2", + "COc1ccc(NC(=O)CSC2=NC3(CCN(C)CC3)N=C2c2ccccc2)cc1Cl", + "COc1ccc(CC(=O)N2CCN(c3nccn3-c3cccc(Cl)c3)CC2)cc1OC", + "CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2OC)ncc1Cl", + "CN(C)c1ccc(-c2nc3ncc(Cl)c(N4CCN(CC(=O)Nc5nccs5)CC4)c3[nH]2)cc1", + "CCOC(=O)N1CCC2(CC1)N=C(c1ccccc1O)CC(c1cc(F)ccc1F)N2", + "OCCN1CCN(CC/C=C2/c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1", + "OCCN1CCN(CC/C=C2\\c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1", + "COc1cc2nc(C)nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)c2cc1O[C@H]1CCOC1", + "CCN(Cc1ccccc1C(F)(F)F)C(=O)C1CCN(S(=O)(=O)c2ccc3[nH]ncc3c2)CC1", + "O=C([C@@H](Cc1cccc(C(F)(F)F)c1)NS(=O)(=O)c1cc(F)c2c(c1)CCNC2)N1CCCC1", + "C[C@@H](NC(=O)c1ccc(F)cc1)c1ccc2c(c1)CCN2C(=O)C1CCOCC1", + "C[C@H](NC(=O)c1ccc(F)cc1)c1ccc2c(c1)CCN2C(=O)C1CCOCC1", + "CC(NC(=O)c1ccc(F)cc1)c1ccc2c(c1)CCN2C(=O)C1CCOCC1", + "CCCN(CCC)C(=O)c1cnn(-c2ccccc2)c1NC(=O)c1cccc(F)c1", + "CCOc1ccccc1NC(=O)CN1CCC(c2nnc(-c3ccc(F)cc3)o2)CC1", + "COc1cc(OC)cc(C2(F)CCN(C(=O)c3ccc(=O)n(-c4cnn(C)c4)c3)CC2)c1", + "O=C(NC1CC(=O)N(c2ccc3c(c2)OCCO3)C1)N1CCN(c2ccc(F)cc2)CC1", + "COc1ccc(NC(=O)N2CCC(Cn3cnc4cc(F)ccc4c3=O)CC2)c(OC)c1", + "COc1ccc(C(=O)c2c(C)n(CCN3CCOCC3)c3cc(I)ccc23)cc1", + "O=C(C1CCCc2ccccc21)N1CCC(c2c[nH]c3ncccc23)CC1", + "C#CCNc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=O)n2C(C)C", + "O=C(Cc1cccn1-c1ccccc1)NCCN1CCc2ccccc2C1", + "O=C(Cc1cc2ccccc2[nH]c1=O)N1CCN(CCc2ccccc2)CC1", + "Cc1ccn(-c2ccc(C(=O)N3CCC(COc4ccccc4)CC3)cc2)n1", + "COc1cccc2ccn(CCC(=O)NCCc3cn(C)c4ccccc34)c12", + "CCOC(=O)c1nc(N2CCC(Cc3ccccc3)CC2)c2ccccc2n1", + "Cc1ccc(-c2nc(C)cc(OCC(=O)Nc3c(C)cc(C)cc3C)n2)cc1", + "O=C(NC1CCCC1)c1cn(Cc2ccccc2)nc1OCc1ccccc1", + "Cc1ccc(C(=O)N2CCC(NC(=O)Cc3ccc4c(c3)NC(=O)C4)CC2)cc1", + "O=C(CCc1nc2ccccc2c(=O)[nH]1)N1CCC(COc2ccccc2)CC1", + "CCOc1ccccc1N1CCN(C(=O)Cc2cc3ccccc3c(=O)[nH]2)CC1", + "COc1ccc2cc(C(=O)N3CCC(O)(Cc4ccncc4)CC3)c(C)nc2c1", + "CCC(=O)N[C@H]1CC[C@@H](C(=O)N(C)c2ccc(-c3nc4ccccc4o3)cc2)C1", + "COc1nc(-c2cccc3c2OCCO3)ccc1Nc1ccc(CN(C)C)cc1", + "Cc1cccc(C)c1OCc1cc(C(=O)N2CCC(c3ccncc3)CC2)no1", + "CCC1=Nc2ccccc2N=C(NC(=O)C2CC2)C1c1ccc(OC)c(OC)c1", + "N#Cc1cccnc1OC1CCN(C(=O)C2(c3ccccc3)CCOCC2)CC1", + "COCCn1c(C(=O)NCCc2c[nH]c3ccc(OC)cc23)cc2ccccc21", + "O=C(CCCCCn1c(=O)[nH]c2ccccc2c1=O)N1CCc2ccccc2C1", + "CCOC(=O)Cc1ccc(NC(=O)N2CCc3cn(C)c4cccc(c34)C2)cc1", + "CC(C)(C)c1ccc(S(=O)(=O)NCc2ccc(C(=O)Nc3cccnc3)cc2)cc1", + "Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccc(C(=O)NCc3ccccn3)cc2)c1C", + "COc1ccc(C2CCCN2C(=O)CCc2nc(=O)c3ccccc3[nH]2)cc1OC", + "CCN1CCN(c2ccc(C(=O)OC)cc2NC(=O)c2cc3ccccc3o2)CC1", + "O=C(Nc1ccccc1C(=O)NCCCN1CCOCC1)c1cc2ccccc2o1", + "COc1cc(CC(=O)N2CCCC2c2nc(-c3ccc(C)cc3)no2)cc(OC)c1", + "COc1ccc(S(=O)(=O)NCCCC(=O)Nc2ccc(Sc3ccc(N)cc3)cc2)cc1", + "COc1ccc(-c2csc(NC(=O)[C@H]3CCCCN3S(=O)(=O)c3ccc(C)cc3)n2)cc1", + "O=C(O)[C@H](Cc1ccccc1)NC(=O)N1CCN(C(=O)C2COc3ccccc3O2)CC1", + "COc1cccc(CNC(=O)Cn2nc(-c3cc(OC)c(OC)c(OC)c3)ccc2=O)c1", + "COc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4[nH]c(=O)ccc4c3)CC2)c(OC)c1", + "O=C(NCCc1ccccn1)c1cccc(N2CCNC(c3ccccc3)C2)n1", + "Cc1ccc(N2CC(N(C)C(=O)NC(c3ccccc3)c3ccccc3)C2)nn1", + "Cc1ccc(Nc2ccc(N3CCN(C(=O)Cc4ccccc4)CC3)nn2)cc1", + "O=C(NCCc1cccnc1)c1cccnc1N1CCNC(c2ccccc2)C1", + "Cc1cc(C)cc(C(=O)NCC(=O)N2CCCC2c2nc(-c3ccccc3)n[nH]2)c1", + "Cc1cc(C)c(N2CC(C(=O)NCc3ccnc(-n4ccnc4)c3)CC2=O)c(C)c1", + "CCN(CCNC(=O)c1cc2c(=O)n(CC)c3ccccc3n2n1)c1ccccc1", + "Cc1noc(C)c1CC(=O)N1CC2CN(c3ccc(-c4ccccc4)nn3)CC2C1", + "COc1cc(OC)cc(-c2cccc(NC(=O)C3CCN(c4cnccn4)CC3)n2)c1", + "COCCn1cc(CC(=O)Nc2n[nH]c(Cc3ccc(OC)cc3)n2)c2ccccc21", + "CCc1ccc(-n2nnc(C(=O)N3CCC4(CC3)OCCO4)c2-c2cccnc2)cc1", + "COc1ccc(N2CCn3c2nnc(C(=O)NC(C)CCc2ccccc2)c3=O)cc1", + "CC(=O)Nc1ccc(NC(=O)Cn2nc(C(=O)N3CCCCC3)c3ccccc32)cc1", + "O=S(=O)(NCC1CC1)c1ccc(Nc2nccc(N3CCCc4cc(O)ccc43)n2)cc1", + "CCN(C(=O)CSc1nc2cc(OC)c(OC)cc2c2nc(C)nn12)c1cccc(C)c1", + "Cc1cc(C)c(S(=O)(=O)c2nnn3c2nc(NCC2CCCO2)c2ccccc23)c(C)c1", + "CCC(C)NC(=O)CSc1nc2cc(OC)c(OC)cc2c2nc(-c3ccccc3)nn12", + "COc1cc(NC(=O)Nc2cccc(-c3ccc(N4CCOCC4)nn3)c2)cc(OC)c1", + "Cn1ncc2c(Nc3ccccc3)nc(N3CCN(Cc4ccccc4)CC3)nc21", + "Cc1nc(-c2cnc(NC(C)C)n(C)c2=O)ccc1Oc1ccnc(-c2cnn(C)c2)c1", + "CC(=O)c1ccc(N2CCN(C(=O)C3CN(c4cc(-n5cccn5)ncn4)C3)CC2)cc1", + "O=C(NCCn1ncc2c(N3CCCCCC3)ncnc21)c1cc(-c2ccccc2)on1", + "CCC(C(=O)N1CCN(c2ncccn2)CC1)n1c2ccccc2c2cnn(C)c(=O)c21", + "Cn1cc(-c2cnc(OC3CCN(C(=O)c4ccc5c(=O)n(C)n(C)c5c4)CC3)nc2)cn1", + "CSCC[C@H](NC(=O)c1ccc(Nc2nc(C)cc(C)n2)cc1)c1nnc2ccccn12", + "Nc1cncc(-c2cn3ccnc3c(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)n1", + "CNc1ccc(-c2nc(N3CCOCC3)c3sc(CN(C)c4ncc(C(=O)NO)cn4)cc3n2)cn1", + "CC(NC(=O)C1c2ccccc2Oc2ccccc21)C1CC2CCC1C2", + "CC(=O)N(c1ccc2oc3c(c2c1)CCCC3)S(=O)(=O)c1cc(C)c(C)cc1C", + "COc1ccc(CN(C(=O)Cc2cccs2)c2cc(OC)c(OC)c(OC)c2)cc1", + "O=C(c1ccc(Cl)cc1)N1CCC(N2CCC(Oc3ccccc3F)CC2)CC1", + "NC(=O)C1(c2ccccc2)CCN(C(=O)NC2CCN(c3ccc(Cl)c(F)c3)C2)CC1", + "CC(C)(C)N1CC(c2nc3ccccc3n2CCOc2ccccc2Cl)CC1=O", + "Cc1cc(C)n(C(CNC(=O)C2(c3ccc(Cl)cc3)CCCC2)c2ccco2)n1", + "O=C1NCCN(C(=O)NCC2(c3cccc(Cl)c3)CCOCC2)C1c1ccccc1", + "CC(NC(=O)C1CCN(C(=O)N2CCOc3ccc(Cl)cc32)CC1)c1ccccc1", + "CCN(CC)C(=O)Cn1cc(S(=O)(=O)CC(=O)NCc2ccccc2Cl)c2ccccc21", + "COc1ccc(CNc2nc(N3CCC[C@H]3CO)ncc2C(=O)NCc2ncccn2)cc1Cl", + "O=C(O)COCC1CCC(COC(=O)N(c2ccccc2)c2ccc(Cl)cc2)CC1", + "C/C=C/C=C/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(=O)CC(O)CC(C)O)C(=O)C2=CN1", + "N#Cc1ccnc(Nc2cc(C3CCN(C4COC4)CC3)cc(N3CCC(F)(F)C3)n2)c1", + "CC(C)(C)c1ccc2nnc(C3CCN(C(=O)Cc4cccc(C(F)(F)F)c4)CC3)n2n1", + "O=C(CCCN1CCC2(CC1)C(=O)NCN2c1ccccc1)c1ccc(F)cc1", + "O=C(NCCN1CCCCC1)c1ccc2c(c1)N(C(=O)c1ccc(F)cc1)CC2", + "Cc1ccc(S(=O)(=O)NCC(c2ccco2)N2CCN(c3ccccc3F)CC2)cc1", + "CC(C)(C)c1cc(-c2ccc(F)cc2)nn2cc(C(=O)N3CCNC(=O)C3(C)C)nc12", + "Cc1[nH]c(/C=C2\\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)N[C@H]1CCN(C(=O)N(C)C)C1", + "COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)N(COP(=O)(O)O)C(=O)C(C)(C)O4)n2)cc(OC)c1OC", + "O=C(NCCCNc1nc(Nc2cccc(NC(=O)N3CCCC3)c2)ncc1I)c1cccs1", + "CN(C)c1ccc(C(c2ccccc2)c2ccc(N(C)C)cc2)cc1", + "O=C1CCC(c2ccccc2)(C2CCN(Cc3ccccc3)CC2)C(=O)N1", + "O=C1CC[C@](c2ccccc2)(C2CCN(Cc3ccccc3)CC2)C(=O)N1", + "O=C(O[C@H]1CN2CCC1CC2)N1CCc2ccccc2[C@@H]1c1ccccc1", + "O=C1CC[C@@](c2ccccc2)(C2CCN(Cc3ccccc3)CC2)C(=O)N1", + "O=C(OC1CN2CCC1CC2)N1CCc2ccccc2C1c1ccccc1", + "O=C(Nc1ccc2c(c1)CCC(=O)N2Cc1ccccc1)C1CCCCC1", + "CC1=C(C(=O)OC2CCCCCC2)C(c2cccc3ccccc23)NC(=O)N1", + "COc1ccc2[nH]cc(CCNC(=O)C3(c4ccccc4)CCOCC3)c2c1", + "CCOc1ccc(CC(=O)Nc2ccc3c(c2)CCCN3C(=O)C2CC2)cc1", + "COc1cc(/C=C/C(=O)NCCn2c(C)cc3ccccc32)cc(OC)c1OC", + "COc1cc2c(cc1OC)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43", + "CC(C)[C@H](NC(=O)CCn1ccc2ccc(OCc3ccccc3)cc21)C(=O)O", + "CCOC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)COc1ccc(CC)cc1", + "Cc1oc2c(C)c3oc(=O)c(CC(=O)N4CCC(C(N)=O)CC4)c(C)c3cc2c1C", + "CC(C)c1ccc(OCC(=O)NCC2CC(=O)N(c3ccc4c(c3)OCO4)C2)cc1", + "COc1cc(C(=O)Nc2ccc3c(c2)N(C(=O)C2CC2)CCC3)cc(OC)c1OC", + "COc1ccc(CC(C)NS(=O)(=O)c2cc3c4c(c2)c(C)cc(=O)n4CC3)cc1OC", + "COc1ccc(N2C[C@H](CN3CCC(O)(c4ccc5c(c4)OCO5)CC3)OC2=O)cc1", + "COc1ccccc1N(CC(O)CN(c1ccccc1)S(C)(=O)=O)S(=O)(=O)c1ccccc1", + "Cc1cc(C)n(Cc2cccc(C(=O)N3C[C@@H](N)[C@H](c4ccccc4)C3)c2)n1", + "CC(C)C[C@H](NC(=O)Cc1cn(C)c2ccccc12)c1nc2ccccc2[nH]1", + "Cc1cc(N2CCC(NC(=O)C(Oc3ccccc3)c3ccccc3)CC2)n[nH]1", + "CCC(CC)n1ccc2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(C#N)cc21", + "CCOc1ccccc1C(=O)NCCn1nc(-c2ccncc2)c2c1CCCC2", + "Cc1cc(C)cc(NC(=O)N2CCC(n3cnc4ccc(C)cc4c3=O)CC2)c1", + "COc1ccc(CCC(=O)Nc2ccc3ncnc(N4CCCCC4)c3c2)cc1", + "Cc1cn2nc(OCC3CCN(C(=O)C4(c5ccccc5)CC4)CC3)ccc2n1", + "O=C(Nc1sc2c(c1CN1CCN(c3ccccn3)CC1)CCCC2)c1ccco1", + "Cn1c(CNC(=O)C2CCc3sc(C(=O)N4CCCC4)cc3C2)nc2ccccc21", + "Cc1ccccc1-c1ccc(N2CCN(S(=O)(=O)CCc3ccccc3)CC2)nn1", + "Cc1ccc(-n2c(N3CCC(C(=O)NCC4CC4)CC3)nc3ccsc3c2=O)cc1", + "O=C(Nc1ccc(C(=O)N2CCCC2)cc1)C(=O)N1CCN(c2ccccc2)CC1", + "CC1CCN(C(=O)c2cc(-c3ccc4c(c3)OCCO4)nc3c2cnn3C(C)C)C1", + "CO[C@@H](C)Cn1c(=O)n(C)c2cnc3ccc(-c4cncc(C(C)(C)O)c4)cc3c21", + "COc1ccccc1OCC(=O)N1CC2CN(c3nc4ccccc4n3C)CC2C1", + "CCOc1ccc(N2CC(NC(=O)NCCn3ccc4ccccc43)CC2=O)cc1", + "CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1cn(-c2ccccc2)nn1", + "CCc1cccc(C)c1NC(=O)Cn1nc(N2CCOCC2)c2ccccc2c1=O", + "CC(C)n1c(-c2cccc(C(=O)N3CCC4(CC3)OCCO4)c2)nc2cccnc21", + "COc1ccc(-n2c(=O)n(C)c(=O)c3cc(C(=O)NC4CCCCCC4)cnc32)cc1", + "CCOc1ccc(-c2ccc(=O)n(CCNC(=O)Nc3cc(C)ccc3OC)n2)cc1", + "COc1cc(=O)n(C)cc1C(=O)N1CCC(Cn2c(C)nc3ccccc3c2=O)CC1", + "COc1ccc2ccccc2c1C1NC(=O)NC2=C1C(=O)N(CCN1CCOCC1)C2", + "Cc1cn2nc(OCC3CCN(C(=O)CC4COc5ccccc5O4)CC3)ccc2n1", + "CCN(Cc1cccnc1)C(=O)CN(c1ccc(OC)nc1)S(=O)(=O)c1ccccc1C", + "COc1ccc(S(=O)(=O)N2CCCC2C(=O)N2CCN(c3nc4ccccc4s3)CC2)cc1", + "NC(=O)NCCC[C@@H](NC(=O)Cn1ccc2cc(OCc3ccccc3)ccc21)C(=O)O", + "NC(=O)NCCC[C@@H](NC(=O)Cn1ccc2ccc(OCc3ccccc3)cc21)C(=O)O", + "O=C(CCn1c(=O)c2ccccc2n(CC(=O)NC2CCCC2)c1=O)NCc1ccco1", + "CCNC(=O)CCc1nc2ccccc2n(CC(=O)Nc2cc(OC)cc(OC)c2)c1=O", + "Cc1cccc(/C=N/Nc2cc(N3CCOCC3)nc(OCCc3ccccn3)n2)c1", + "COc1ccccc1NC(=O)Nc1cccc(-c2ccc(N3CCN(C)CC3)nn2)c1", + "Cn1cc(-c2cnc(OC3CCN(CC(=O)N4CCc5ccccc54)CC3)nc2)cn1", + "Cc1ccc(C(=O)NC2CCN(c3nnc4ccccn34)CC2)cc1N1CCCC1=O", + "Cn1c(=O)c2c(SCC(=O)N3CCN(c4ccccc4)CC3)nc(C3CC3)nc2n(C)c1=O", + "Cc1ccc(-c2noc(C(=O)N3CCCC3)n2)cc1S(=O)(=O)N1CCN(c2ccccn2)CC1", + "Cc1cc(Cn2c(=O)n(Cc3cnc(C)s3)c(=O)c3cc(S(=O)(=O)NC4(C)CC4)ccc32)n(C)n1", + "Cc1ccc(N2CCn3c(SCC(=O)N4CCN(c5ccccc5)CC4)nnc32)cc1", + "Cc1cn2nc(OCC3CCN(C(=O)c4ccc(-n5nc(C)cc5C)nn4)CC3)ccc2n1", + "CC1(C)CC(=O)C(C2C3=C(CC(C)(C)CC3=O)Oc3ccccc32)C(=O)C1", + "CC(=O)OCC(=O)C1=CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@]12C", + "CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccc(O)cc1O", + "CC[C@H](C)/C=C(C)/C=C/C1=CC2=CC(=O)[C@]3(C)OC(=O)[C@@H](C(C)=O)[C@@H]3C2=CO1", + "CC(C)=CCc1c(O)cc2oc3cc(O)c(O)c(CCC(C)(C)O)c3c(=O)c2c1O", + "C=CCN(C)CCCCCCOc1ccc(C(=O)c2ccc(Br)cc2)c(F)c1", + "COC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)c1ccc(Cl)cc1", + "COc1cc(OC)c(NC(=O)C2CCCN(C(=O)c3cc(C)cc(C)c3)C2)cc1Cl", + "CC(/C=C/C1(C)C(C)C=CC(=O)C1C)=C\\Cc1c(O)c(Cl)c(C)c(C=O)c1O", + "OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(O[C@H]4CCOC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O", + "CC(C)[C@H](NC(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)C(=O)O", + "COc1ccc(C2CC(C(F)(F)F)n3ncc(C(=O)N(C)Cc4cnn(C)c4C)c3N2)cc1OC", + "CCN(CC)S(=O)(=O)c1ccc(OC)c(N2CCN(C(=O)c3ccc(F)cc3C(F)(F)F)CC2)c1", + "CC(O)(CNC(=O)C1CCCN(C(=O)Cc2ccccc2)C1)c1ccc(F)cc1", + "Cc1cccc(OCC(=O)N2CCCC(C)(C(=O)NCc3cccc(F)c3)C2)c1", + "CCC(C(=O)NC1CCCC(OC(=O)Nc2ccc(F)cc2)C1)c1ccccc1", + "O=C(C1CCCN1C(=O)Cc1ccccc1)N1CCCN(c2ncccc2F)CC1", + "Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2", + "CC(C)(C)n1c(=O)c2ccc(F)cc2n1CC(=O)N1CCN(c2ccccc2)CC1", + "COc1cc2nnc(C(N)=O)c(Nc3ccc(C)cc3F)c2cc1N1CCN(CCO)CC1", + "O=C(Nc1ccc(F)c(NC(=O)C2CCCCC2)c1)C1CCN(c2ccc3nnnn3n2)CC1", + "O=C(CC(c1cccc2ccccc12)n1cccc1)NCCS(=O)(=O)N1CCSCC1", + "Cc1ccc(Cn2nc(CCCc3ccc(OC(C)(C)C(=O)O)cc3)[nH]c2=O)cc1", + "CCOc1ccc(-c2nc(-c3cccc4c3CCC4NCCO)no2)cc1OCC", + "Cc1c(OC(C)C(=O)NCCCn2ccnc2)ccc2c3c(c(=O)oc12)CCCC3", + "COc1ccc(CNC(=O)c2ccc3c(c2)N(C)C(=O)C2CCCCN32)c(OC)c1", + "CCOC(=O)c1nc(NCCc2ccc(OCC)c(OCC)c2)c2ccccc2n1", + "COC(=O)CCNC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)c1ccc(C)cc1", + "O=C(Cn1c2c(c(=O)n(C3CCCCC3)c1=O)CCC2)Nc1ccc2c(c1)OCCO2", + "CC(C)(C)OC(=O)NCCCC#Cc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O", + "CCOC(=O)c1c(NC(=O)CN2CCc3ccccc32)sc2c1CCN(C(=O)OCC)C2", + "COc1ccc(-c2ccc(=O)n(CCNS(=O)(=O)c3cc(C)c(OC)c(C)c3C)n2)cc1", + "CCOC(=O)c1sc2nc(CN3CCc4cc(OC)c(OC)cc4C3C)[nH]c(=O)c2c1C", + "COc1cccc(Oc2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)ncnc2OCCO)c1", + "N[C@@H](CCC(=O)N[C@@H](CSCc1ccccc1)C(=O)N[C@@H](C(=O)O)c1ccccc1)C(=O)O", + "CCN(CC)C(=O)c1cc(NS(=O)(=O)c2ccc3[nH]c(=O)cc(C)c3c2)c(OC)c(OC)c1", + "CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O", + "Cc1nn(-c2ccccc2)c(C)c1/C=N/N1CCN(Cc2ccccc2)CC1", + "CN(C)c1ccc(C2(C(=O)N3CCCC(c4nnc5ccccn45)C3)CC2)cc1", + "Cc1nc2cc(NC(=O)Cc3c[nH]c4ccccc34)ccc2n1CCCN(C)C", + "Cc1nc2ccccc2c(=O)n1CC1CCN(c2cc(C3CCC3)ncn2)CC1", + "CCCC(NC(=O)c1cnc2snc(C)c2c1)C(=O)Nc1cccc(N2CCCC2)c1", + "CCCn1c(CCc2cccc(NS(=O)(=O)c3cnn(CC)c3)c2)nc2ccccc21", + "CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccccc1N1CCOCC1", + "CC(NC(=O)Cn1nc(C(=O)N2CCN(C)CC2)cc1-c1cccs1)c1ccccc1", + "Cc1cccc(N2CCN(c3ncc(S(=O)(=O)c4ccc(C)c(C)c4)c(N)n3)CC2)c1", + "CCc1cccc(C)c1NC(=O)CSc1nnc(CNC(=O)c2cccc(C)c2)n1C", + "COc1ccc(C(C)NC(=O)C2CCN(c3cnc4nccnc4c3)CC2)cc1OC", + "CCCCOc1ccc(C(=O)N2CCN(c3nc4ccncc4n(C)c3=O)CC2)cc1", + "CCCOc1ccccc1NC(=NS(=O)(=O)c1ccc(C)cc1)Nc1nc(C)cc(C)n1", + "CCc1cnc2c(c1SCC(=O)N1CCN(c3ccccc3)CC1)c(=O)n(C)c(=O)n2C", + "CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c2ccccc2)C(=O)C1=O", + "CCOc1ccc2cc(-c3nn(CC4CCN(C)CC4)c4ncnc(N)c34)ccc2n1", + "CS(=O)(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1", + "CC1(c2ccccc2)CC(C)(C)N(C(=O)C2CCCO2)c2ccccc21", + "CCCCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O", + "CC1(CNC(=O)c2cccc(S(=O)(=O)Cc3ccccc3)c2)CCOC1C1CC1", + "CCOC(=O)c1ccc(NC(=O)C2(c3ccc(OC)c(OC)c3)CCCC2)cc1", + "COc1ccccc1C1(C(=O)NCCC(O)c2ccc3c(c2)OCO3)CCOCC1", + "CNS(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2OC)ncc1Br", + "CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)C1c1cc(Br)c(OC)c(OCC)c1", + "NC(=O)CCN1CCN(CCOC2Cc3cc(Cl)ccc3Sc3ccccc32)CC1", + "COc1cccc(CNC(=O)C2(C)CCN(C(=O)Nc3ccc(C)c(Cl)c3)CC2)c1", + "COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1", + "CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C[C@H](OCCO)[C@@H](O)[C@H]3O)c2n1", + "O=C(c1cnn2c1OCCC2)N1CCC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)CC1", + "CCCNC(=O)C1CCCN(c2ccc(SCC(=O)NCc3ccc(C(F)(F)F)cc3)nn2)C1", + "Cc1ccc(CNC(=O)C2(C)CCN(C(=O)Nc3ccc(C)c(F)c3)CC2)cc1", + "CC1(C(=O)NCc2ccc(F)cc2)CCCN(C(=O)NCCc2ccccc2)C1", + "COc1ccc(C(NC(=O)NCCc2c[nH]c3ccc(F)cc23)C(C)C)cc1OC", + "CCc1ncnc(N(C)CC2CCN(C(=O)c3[nH]c4ccccc4c3OC)CC2)c1F", + "CCOC(=O)N1CCN(C(=O)C2CCCN(c3ccc(-c4ccc(F)cc4)nn3)C2)CC1", + "CN(C)CCCNC(=O)C1CCN(c2nc3ccc(-c4ccccc4F)nc3s2)CC1", + "CC(C)(C)c1ccc(NC(=O)N2CCN(Cc3nnnn3-c3ccc(F)cc3)CC2)cc1", + "CCN(CC)C(=O)c1ccc(C(=C2CCNCC2)c2ccccc2)cc1", + "Cc1cccc(C(=O)NC2(C)CCN(C(=O)c3cccc(C)c3C)C2)c1C", + "O=C(O)c1ccc(CN2CCC(CN[C@@H]3C[C@H]3c3ccccc3)CC2)cc1", + "Cc1ccc(C(=O)N2CCN(C(=O)c3ccc(C)c(C)c3)C(C)C2)cc1C", + "CCC(CC)C(=O)NCC(c1ccc(OC)cc1)c1c[nH]c2ccccc12", + "CC(C)c1cccc(OC(C(=O)N2CCC(C(N)=O)CC2)c2ccccc2)c1", + "CCOc1ccc(C(CNC(=O)C(C)C)c2c[nH]c3ccccc23)cc1OC", + "CC(CC(=O)O)CC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1", + "CCN1C(=O)CCc2cc(NS(=O)(=O)c3ccc(C4CCCCC4)cc3)ccc21", + "CCOC(=O)c1c(NC(=O)C2CC2c2ccc(C(C)(C)C)cc2)sc(C(N)=O)c1C", + "COC(=O)C(CCSC)NC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C)cc1", + "COc1ccc(C2(CNC(=O)N[C@@H](Cc3ccccc3)C(=O)O)CCOCC2)cc1", + "CCOc1cc(C(=O)Nc2cccc(N3CCCC3=O)c2)cc(OCC)c1OCC", + "CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CS[C@H](c2cccs2)CN(CC(=O)O)C1=O", + "CCOc1cc(NC(=O)c2ccccc2)c(OCC)cc1NC(=O)CC1CCS(=O)(=O)C1", + "COc1cc(NC(=O)C2C3C=C[C@]4(CN(CC5CCCO5)C(=O)C24)O3)cc(OC)c1OC", + "CNC(=O)c1cc(C(=O)NC)cc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c(C)c2)c1", + "CCc1cccc2c(C3CCN(c4ncccc4C(=O)N(C)C)CC3)c[nH]c12", + "CCn1c(CN(C)C2CCCN(c3ccccc3)C2)nc2cc(C(=O)O)ccc21", + "C=CCc1cccc(/C=N/NC(=O)CN2CCN(Cc3ccccc3)CC2)c1O", + "CCC(CN1CCOCC1)Nc1nc(-c2ccc(OC)cc2)nc2ccccc12", + "O=C(NC1CCCCCC1)C1CCCN(c2ncnc3c2oc2ccccc23)C1", + "CN(C)CCOc1cccc(CNC(=O)N2CCCC2c2nc3ccccc3s2)c1", + "COc1ccc(C(=O)NCCN2CCN(c3nc4c(C)c(C)ccc4s3)CC2)cc1", + "COc1ccc(-c2nc(N3CCN(CCO)CC3)c3c4c(sc3n2)CCCC4)cc1", + "CCN(CC)C(=O)C1CCN(c2nc3ccc(-c4cccc(OC)c4)nc3s2)CC1", + "O=C(C1CC(=O)N(C2CCOCC2)C1)N1CCC(c2ccc3cccnc3n2)CC1", + "Cc1ccc(N2CN(CC(=O)NCCC3=CCCCC3)S(=O)(=O)c3cccnc32)cc1", + "Cc1ccc(-n2nc(C)c(S(=O)(=O)N3CCC(C(=O)NCc4cccs4)CC3)c2C)cc1", + "CC(=O)Nc1ccc(NC(=O)Cn2c3c(c(=O)n(C4CCCCC4)c2=O)CCC3)cc1", + "CCOC(=O)C1CCCN(C(=O)c2cc3c(=O)n(CC(C)C)c4ccccc4n3n2)C1", + "CCCCOC(=O)c1ccc(NC(=O)c2cc3c(=O)n(C)c(=O)n(C)c3n2CCC)cc1", + "CN(C)CCCNc1c(SCc2ccccc2)cnn(Cc2ccccc2)c1=O", + "CCCn1c(CCc2ccccc2)nnc1SCC(=O)Nc1c(C)cccc1C", + "c1cc2c(N3CCNCC3)nc(-c3ccnc(NC4CCCCC4)c3)cc2cn1", + "Cc1ccc(-c2ccc(=O)n(Cc3noc(C(=O)NCCN4CCC(C)CC4)n3)n2)cc1", + "CCOc1ccc(Nc2nc(Nc3ccc(OCC)cc3)nc(N3CCOCC3)n2)cc1", + "Cc1cn2c3c(=O)n(C)c(=O)n(C)c3nc2n1-c1ccc(OCCN2CCCCC2)cc1", + "CSc1ccc(NC(=O)N2CCC3(C2)Nc2cccnc2N=C3NC2CCCC2)cc1", + "CC(C)c1cnn2c(NCc3ccccc3-n3cccn3)nc(OC3CCCNC3)nc12", + "CCn1c(C(=O)N(C2CC2)C2CC2)cc2c3c(ncn3C)c(Nc3cc(C)n(C)n3)nc21", + "Cc1cc(N2CCC(COc3cc(-n4nc(C)cc4C)ncn3)CC2)n2nc(C)cc2n1", + "COc1c(OCCCN2CCOCC2)ccc2c3n(c(=NC(=O)c4cnc(N)nc4)nc12)CCN3", + "Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1", + "COc1ccc(C2COc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3C2)c(O)c1OC", + "C[C@]12C[C@@H](O)[C@@H]3C[C@@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@]3(COC(=O)c1ccccc1)C(=O)O2", + "C[C@@]12C[C@]3(O)O[C@H](O1)[C@]1(COC(=O)c4ccccc4)[C@H]3C[C@@]12O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O", + "COC(=O)C1=C[C@@H](O)[C@@H](O)[C@H](O[C@@H]2O[C@H](COC(=O)/C=C/c3ccccc3)[C@@H](O)[C@H](O)[C@H]2O)C1", + "CC1C(OC(=O)c2ccccc2)C(O)C2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3O)C12", + "COc1cc2c(c(OC)c1OC)-c1c(cc3c(c1OC)OCO3)C[C@H](C)[C@H](C)C2", + "COc1cc2c(c(OC)c1OC)-c1c(cc3c(c1OC)OCO3)CC(C)C(C)C2", + "CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(=O)C[C@@]21C", + "COc1cc([C@H]2O[C@H](c3cc(OC)c4c(c3)OCO4)[C@H](C)[C@H]2C)cc(OC)c1OC", + "COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CCN(CCCOc2ccc(F)cc2)C[C@@H]1OC", + "Cc1ncc(Cl)cc1NCc1ccc(C(=O)NC(CC2CCCC2)C(=O)NC2CC2)s1", + "Cn1cc(N2CCC(NC(=O)C3(c4ccc(Cl)cc4)CCCC3)CC2)c(=O)n(C)c1=O", + "CC[C@H](NC(=O)[C@H](CS(=O)(=O)CC1CC1)N[C@@H](c1ccc(F)cc1)C(F)(F)F)C(=O)C(=O)NC1CC1", + "CNc1ncc2cc(-c3cc(NC(=O)NCCC(C)(C)C)c(F)cc3C)c(C)nc2n1", + "CC(C)C(=O)NCC1CCCN(C(=O)c2c3c(nc4ccccc24)CCC3)C1", + "CCN(C)c1ccccc1NC(=O)N1CC2(CCOCC2)C1c1ccccc1", + "CCN(CC)c1ccc(NC(=O)CN2C(=O)C(C)(C)c3ccccc32)c(C)c1", + "CCCCOc1ccc(CNC(=O)CCc2ccc3nc(CC)[nH]c3c2)cc1", + "CC(=O)c1ccc2c(c1)N(CCCN1CCN(CCO)CC1)c1ccccc1S2", + "Cc1cccc(N2CCN(C(=O)C3CCc4sc(C(=O)N(C)C)cc4C3)CC2)c1", + "CSc1cccc(NC(=O)N2CCCC(C)(C(=O)NCc3ccc(C)cc3)C2)c1", + "CN1CCN(CC/C=C2/c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1", + "CC(NC(=O)C(c1ccccc1)N1CCC(O)CC1)C(=O)NCc1ccccc1", + "CCOC(=O)Nc1ccc2c(c1)N(C(=O)CN(CC)CC)c1ccccc1CC2", + "O=C(NC1CCCC1)C1CC(=O)N(c2ccc3c(c2)CCN3C(=O)C2CCC2)C1", + "COc1ccccc1CC(=O)N1CCC(Cn2nc3c(cc2=O)CCCC3)CC1", + "CN(C)S(=O)(=O)c1cccc2c1CCN(C(=O)NCC1(Cc3ccccc3)CC1)C2", + "CN(C1CCCCC1)S(=O)(=O)c1ccc(NC(=S)NC(=O)CCc2ccccc2)cc1", + "C=CC(C)(C)C12C=C(OC)C(=O)N3C(C(C)C)C(=O)NC31N(OC)c1ccccc12", + "CCOC(=O)c1c(C)[nH]c(CCC(=O)NCCc2c[nH]c3ccc(OC)cc23)c1C", + "COc1ccc(CCNC(=O)NC2CCCC(OC(=O)Nc3ccccc3)C2)cc1", + "CC(C)(C)c1ccc(OCC2CCN(C(=O)CC3COc4ccccc4O3)C2)nn1", + "CC(C)c1ccc(OCC(=O)N2CCC(N3c4ccccc4N(C)S3(=O)=O)CC2)cc1", + "CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2ccnc2)cc1", + "CC(C)CCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCCC3)cc2)cc1C(N)=O", + "Cc1cc([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](CC(=O)O)c2ccccc2)C(C)C)on1", + "CC(C)(C#N)c1ccc(NC(=O)NC2CCCc3cn(C4CCCC4)nc32)cc1", + "CCN(Cc1ccccc1)c1ccc(-c2noc(CN3CCCC(C)C3)n2)cn1", + "Cc1ccc(-c2cc3c(N4CCC(C(=O)NC(C)C)CC4)nccn3n2)c(C)c1", + "CN1CCN(CC#CCOC2CCN(C(=O)c3cnc4ccccc4n3)CC2)CC1", + "COc1ccc([C@H](CC(=O)O)N2CCN(CCCc3ccc4c(n3)NCCC4)C2=O)cn1", + "NC(=O)C1CCN(C(=O)CCC(=O)N2CCN(C(=O)c3c[nH]c4ccccc34)CC2)CC1", + "CCN(Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1)C(=O)NCCN1CCc2sccc2C1", + "CCc1ccccc1NC(=O)C1CCCCN1S(=O)(=O)c1ccc2c(c1)nnn2CCOC", + "CC/C=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(COC(N)=O)CS[C@H]12)c1csc(N)n1", + "CC1CCN(c2ncc(C#N)c(NC(=O)CN3CCN(c4ccccc4)CC3)n2)CC1", + "Cc1c[nH]c2ncnc(N3CCC(CN)(C(=O)Nc4cccc(OC(=O)N(C)C)c4)CC3)c12", + "CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCc4ccc(CCC(=O)O)cc4)nc32)[C@H](O)[C@@H]1O", + "CCOC(=O)C1CCC(N(Cc2ccccc2)Cc2ccccc2)CC1", + "CCCOC(C(=O)OC1CCN(C)CC1)(c1ccccc1)c1ccccc1", + "CN(C)S(=O)(=O)c1ccc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)s1", + "COC1=C(C)C(=O)O[C@]12C(=O)C(C)=C1CCCCN3[C@H]([C@@H]4C[C@H](C)C(=O)O4)CC[C@@]132", + "CN(C)CC1CCCCC1C1(O)c2ccccc2CSc2ccccc21", + "CCN(CC)CCC[C@@H](C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12", + "CCN(CC)CCC[C@H](C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12", + "CCN1CCN(c2cc(-c3ccc(F)cc3)c3c(n2)CCCCCC3)CC1", + "C=CC(C)(C)c1[nH]c2cccc3c2c1C[C@@H]1[C@@H]3[C@@H](OC(C)=O)[C@H](C)CN1C", + "CCOc1ccc2ccccc2c1C(=O)NCC1(N2CCSCC2)CCOCC1", + "COC1CCN(C2CCN(S(=O)(=O)c3ccc(Oc4cccc(C)c4)cc3)CC2)C1", + "Cc1cc(C(C)(C)C)cc(S(=O)(=O)Nc2ccc(C(=O)N3CCOCC3)cc2)c1C", + "CCCCOc1ccc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1C", + "COc1ccc(OC(=O)CN2CCN(Cc3cc(OC)c(OC)c(OC)c3)CC2)cc1", + "O=C(C1CCN(c2ccc3cccc(O)c3n2)CC1)N1CCC(N2CCCC2)C1", + "Cc1cc(C)c(CNC(=O)N2CCN(C(C(N)=O)c3ccccc3)CC2)c(C)c1", + "COc1ccccc1C1(C(=O)NC2CCCN(c3ccn(C)n3)C2=O)CCCCC1", + "CCc1ccc(-c2nn(C)c(=O)c3c2CCCC3)cc1S(=O)(=O)N1CCC(C(N)=O)CC1", + "CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)S", + "CCC1(CC)NC(=O)N(CC(=O)N2CC(C(=O)N3CCCCC3)Oc3ccccc32)C1=O", + "CC(C)(C)OC(=O)N1CCCC(C(=O)Nc2cnn(CC3COc4ccccc4O3)c2)C1", + "COc1ccc(NC(=O)N2CCC(c3nc(C(=O)N4CCOCC4)c(C)o3)CC2)c(C)c1", + "COc1ccc(Cc2nc3c4c(C)c(C)n(CCCN(C)C)c4ncn3n2)cc1OC", + "CCCn1c(=O)c2ccc(C(=O)NC3CCCC3)cc2n2c(SCC(=O)NC(C)C)nnc12", + "COc1cc(C(=O)NCCn2ncc3c(N4CC(C)OC(C)C4)ncnc32)cc(OC)c1OC", + "O=C(NCCn1ncc2c(N3CCCCCC3)ncnc21)C1(c2cccs2)CCCC1", + "Cc1c(CN2CCN(C(=O)[C@H](C)O)CC2)sc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc12", + "CCOC(=O)/C=C(C)/C=C/C=C(C)/C=C/c1c(C)cc(OC)c(C)c1C", + "CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C", + "CC[C@H]1CN(c2nc(N)c(C(N)=O)nc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1", + "CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C", + "Cc1ccc(-n2cccc2CC(=O)N2CCC(N3CCCCC3)CC2)cc1", + "CC1(C2CC2)CCN(C(=O)C(=O)Nc2ccc(N3CC4CCC3C4)cc2)CC1", + "c1cc(C2=N[C@@H](C3CCCCC3)CO2)nc(C2=N[C@@H](C3CCCCC3)CO2)c1", + "CC(C)(C)OC(=O)NC1CCC(NCc2cccc(-c3ccncc3)c2)CC1", + "O=C(Cn1c(C2CCCCC2)nc2ccccc21)N1CCOC2(CCOCC2)C1", + "COc1ccc(CNC(=O)C2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)cn1", + "COc1cc2c(cc1OC)CN(C(=O)[C@@H](NCc1ccncc1)C(C)(C)C)CC2", + "CN1CCN(C(=O)c2c(NC(=O)c3ccco3)sc3c2CCC(C(C)(C)C)C3)CC1", + "COC(=O)c1sc2nc(C)c3c(c2c1NC(=O)CN1CCC(C)CC1)CC(C)(C)OC3", + "CC(C)C(=O)Nc1ccc(S(=O)(=O)NCCCN2CCOC(c3ccccc3)C2)cc1", + "COc1ccc(CCC(=O)NCCCS(=O)(=O)N2CCN(c3ccccc3)CC2)cc1", + "COc1ccccc1N1CCN(S(=O)(=O)CCNC(=O)CCCc2ccccc2)CC1", + "CCc1ccc(C(CNS(=O)(=O)c2ccc(N3C(=O)C(C)(C)CS3(=O)=O)cc2)N(C)C)cc1", + "CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCC(C)CC3)c2)cc1", + "O=C(NC1CCN(CCc2ccccc2)CC1)N1CCN(c2ccccn2)CC1", + "CN(C)C[C@H]1C[C@@H](O)CN1c1cc(N2CCC(=Cc3ccccc3)CC2)ncn1", + "Cc1ccc2c(c1)[C@@H](NC(=O)NC1CCN(c3cc(C)nc(C)n3)CC1)CCC2", + "CN1CCN(CC#CCOC2CCN(c3nc4c(cc3C#N)CCC4)CC2)CC1", + "CC(C)CN1CCN(C(=O)c2cc3c(=O)n(CC(C)C)c4ccccc4n3n2)CC1", + "COc1ccccc1NC(=O)C1CCN(c2cnc(N3CCCCCC3)nc2)CC1", + "COc1ccccc1CC(C)CC(=O)N1CCN(c2nnc(C)c(C)c2C(N)=O)CC1", + "Cc1n[nH]c(C)c1CNC(=O)C(Cc1cn(C)c2ccccc12)NC(=O)OC(C)(C)C", + "CC(C)OCc1ccc(C(=O)N2CCC(c3nnc4ccc(C(C)(C)C)nn34)CC2)o1", + "CCCNc1cc(N2CCC(CCC(=O)Nc3ccc4c(c3)OCCO4)CC2)ncn1", + "Cc1[nH]cnc1CN1CCN(C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](Cc2ccccc2)C1=O", + "Cc1ccc(C(C)C)c(OCC(O)Cn2c(N3CCCC3)nc3c2c(=O)[nH]c(=O)n3C)c1", + "O=C(NCCN1CCCCC1)C1CCN(c2nccnc2Sc2ccccc2)CC1", + "CC(C)CC(=O)NCCn1ncc2c(N3CCN(Cc4ccccc4)CC3)ncnc21", + "CCCC(C(=O)OCCN(CC)CC)(c1ccccc1)c1ccccc1", + "C#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=C/C(=N/O)CC[C@@H]4[C@H]3CC[C@@]21CC", + "C[C@@H]1CCC2C(C)(C)[C@H](O)CC[C@]2(C)[C@@]12Cc1c(O)cc3c(c1O2)CNC3=O", + "C[C@@H]1CC[C@H]2C(C)(C)[C@H](O)[C@H](O)C[C@]2(C)[C@@]12Cc1c(O)cc3c(c1O2)CNC3=O", + "CCCCc1cc(=O)oc2c(C)c(OC(C)C(=O)N[C@@H](CC(C)C)C(=O)O)ccc12", + "COc1c(C)c2c(c(O)c1C/C=C(\\C)CCC(=O)OCCN1CCOCC1)C(=O)OC2", + "C[C@]12CC[C@@H]3c4ccc(OC(=O)N(CCCl)CCCl)cc4CC[C@H]3[C@@H]1CC[C@@H]2OP(=O)(O)O", + "CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)C2(C)C", + "CCCC(=O)N1CCCC(C(=O)N2CCC(N3CCc4cc(F)ccc43)CC2)C1", + "CCCC(CCC)C(=O)N1CCCN(C2=NS(=O)(=O)C(c3ccc(F)cc3)=C2C)CC1", + "CCc1cccc(CC)c1NC(=O)CCc1ccc(S(=O)(=O)NC(C)(C)C)cc1", + "COc1ccc(N(CC(O)CN2CCC(C)CC2)S(=O)(=O)c2ccc(C)cc2)cc1", + "CC1=C(C)CC(C(=O)NNC(=O)c2csc3c2CCC(C(C)(C)C)C3)C(C(=O)O)C1", + "CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCC[C@@H]21", + "COc1ccc(OC)c(COCC(O)CN2CCN(c3ccccc3OC)CC2)c1", + "COc1cc(S(=O)(=O)N2CCCN(S(=O)(=O)c3cc(OC)c(C)cc3C)CC2)c(C)cc1C", + "Cc1ccc(-c2cc(C(=O)N3CCN(C4CCN(C)CC4)CC3)n(C)c2)cc1", + "CC(C)C1CCC(C(=O)N[C@H](Cc2ccccc2)C(=O)Nc2cnn(C)c2)CC1", + "COc1ccc(CCNC(=O)N(Cc2cc(C3CC3)n(C)n2)C2CCCC2)cc1", + "COCCCNC(=O)C1CCN(c2ccc(Sc3ccc(C(C)C)cc3)nn2)CC1", + "Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](N)C(C)(C)C)cc1", + "CC(C)(C)C1CCc2c(sc3nc(CCC(=O)N4CCC(C(N)=O)CC4)[nH]c(=O)c23)C1", + "COc1ccc(C(=O)N2CCN(c3nc(CN4CCC(C)CC4)cs3)CC2)c(OC)c1", + "Cc1csc(-c2cc(S(=O)(=O)NCCC3=CCCCC3)cn2CC(=O)N2CCCCC2)n1", + "Cc1ccccc1-c1noc(CC2CCCN(C(=O)C(C)NC(=O)OC(C)(C)C)C2)n1", + "Cc1sc(-c2noc(C3CC3)n2)cc1S(=O)(=O)N1CCC(C(=O)NC2CCC(C)CC2)CC1", + "O=C(CN1C(=O)C2CCCCN2c2ccc(S(=O)(=O)N3CCCC3)cc21)NCC1COCCO1", + "CC(NC(=O)C1CCN(c2cncnc2N2CCN(C)CC2)CC1)c1ccccc1", + "CCCc1nc(C)c2c(=O)nc(-c3cc(S(=O)(=O)N4CCN(CC)CC4)ccc3OCC)[nH]n12", + "CCCc1nn(C)c2c(=O)nc(-c3cc(S(=O)(=O)N4CCN(CCO)CC4)ccc3OCC)[nH]c12", + "COc1cc([N+](=O)[O-])ccc1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCC(=O)N1", + "CC(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C", + "C/C(=C\\Cc1c(O)cc(C)c(C=O)c1O)CC[C@@]1(C)[C@H](C)CCC(=O)[C@@H]1C", + "C[C@]12CC[C@H](O)CC1=CC[C@@H]1C2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O", + "CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C", + "CCCC(CC(=O)O)c1c(OC)c(CC=C(C)C)c(O)c2c1OC(C)C(C)C2=O", + "CC1CCC2C(C)(C)C(O)C(O)CC2(C)C12Cc1c(O)cc(CO)c(C=O)c1O2", + "CC(=O)OC1CC(=O)C2(C)C3CC4=C(OC(C)CC4=O)OC3(C)CCC2C1(C)C", + "C=CC1(C)CC(OC(=O)C(=C)C(O)COC(C)=O)C(C(=C)C(=O)OC)C(O)C1C(=C)CO", + "NCCNC(=O)C(CN)(CCCc1ccccc1)CCCc1ccccc1", + "O[C@H]1CC(Cn2cccn2)C[C@@H]1NCc1ccccc1COC1CCCCC1", + "CN1CCN(CC#CCOC2CCN(Cc3ccc4c(c3)CCO4)CC2)CC1", + "COc1cccc(CC(NC(=O)C2CCCN(C(=O)N3CCCC3)C2)C2CC2)c1", + "CCOc1cccc2sc(N(CCCN3CCOCC3)C(=O)C3CCCCC3)nc12", + "CCNC(=O)N1CCCC(c2cccc(C(=O)N3CCC(C(=O)OCC)CC3)c2)C1", + "CCOc1ccc(CCNC(=O)c2cc(S(=O)(=O)N3CCCC3)c(C)n2C)cc1OCC", + "CCCn1nc(C(=O)N2CCCCC2)c2c1CCC(NCCc1ccncc1)C2", + "Cc1nc2cc(NC(=O)C(CC(C)C)n3cccc3)ccc2n1CCCN(C)C", + "CCCN1CCN(c2ccc(C(=O)NC3(C(=O)NCC#N)CCCCC3)cc2)CC1", + "CCCNc1cc(N2CCC(CCC(=O)Nc3ccc(OCC)cc3)CC2)ncn1", + "CCCNc1cc(N2CCC(CCC(=O)NCc3ccccc3OC)CC2)ncn1", + "Cc1c(C(=O)N2CCC(C)CC2)c(S(=O)(=O)N2CCN(c3ccccn3)CC2)c(C)n1C", + "CCn1cnc(S(=O)(=O)N2CCC(C(=O)N3CCN(c4cc(C)ccc4C)CC3)CC2)c1", + "CC(CCNC(=O)c1nnc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)o1)N1CCCCCC1", + "O=C(CN1CCN(Cc2nc(-c3ccc(N4CCCCC4)nc3)no2)CC1)N1CCCC1", + "CCCC/C=C\\CCCCCCCc1cc(=O)c2ccccc2n1C", + "CCN(C/C=C\\c1ccc(C2CCCCC2)c(Cl)c1)C1CCCCC1", + "CC(C)C1CCC(C(=O)N[C@H](Cc2ccccc2)C(=O)N2CCOCC2)CC1", + "CC(C)C[C@H](NP(=O)(O)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O", + "Cc1ccccc1N1CCN(CC(=O)N2CCC(C(=O)N3CCCC3)CC2)CC1", + "CN(CCCNC(=O)c1ccc2c(c1)NC(=O)C1CCCCN21)C1CCCCC1", + "CCn1c(COc2ccc(C(C)C)cc2)nnc1SCC(=O)NC1CCCCC1C", + "CC(=O)Nc1ccc(CNC(=O)C2CCC(NC(=O)CC3CCCCC3)CC2)cn1", + "CCCCN(CCNC(=O)C1CCCN(c2nnc(N3CCCC3=O)s2)C1)Cc1cccs1", + "COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2C(CO)=CC[C@H]12", + "C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O", + "C=C1C(=O)OC2CC(C)=C(C(C)CCCOC(C)=O)C(OC(=O)CC(C)CC)C12", + "Cc1[nH]c(C(=O)N2CCC(CC(=O)NCCC3=CCCCC3)CC2)c(C)c1C", + "O=C(NCCCN1CCOCC1)C1CCc2sc(C(=O)N3CCCCCC3)cc2C1", + "CCN1CCN(CC#CCOC2CCN(c3ncnc4c3CCCC4)CC2)CC1", + "COc1cc2nc(N3CCCC3)nc(NCCCCCN3CCCC3)c2cc1OC", + "CCCCNC(=O)c1cn(CCC)nc1S(=O)(=O)N1CCN(c2ccccc2OCC)CC1", + "CCCCCCCCCCCCCc1cc(=O)c2ccccc2n1C", + "CCC(CC)CC1(C(=O)Nc2ccccc2SC(=O)C(C)C)CCCCC1", + "CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C", + "CCCCCCCC(=O)N[C@H](CN1CCCC1)[C@H](O)c1ccc2c(c1)OCCO2", + "NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCCN)C(=O)O", + "CC1CNc2c(cccc2S(=O)(=O)N[C@@H](CCCN=C(N)N)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O)C1", + "CCN(CC)CCNC(=S)Nc1ccc2nc(N3CCN(CC)CC3)cc(C)c2c1", + "CCNCCS(=O)(=O)NC[C@@]1(c2ccccc2)SC(NC(=O)C(C)(C)C)=NN1C(=O)C(C)(C)C", + "CCNCCS(=O)(=O)NCC1(c2ccccc2)SC(NC(=O)C(C)(C)C)=NN1C(=O)C(C)(C)C", + "CCN1C[C@]2(O)CC[C@H](OC)[C@@]34[C@@H]2C[C@@H]([C@@H]13)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@]1(O)[C@H]2OC", + "Cc1[nH]c(C(=O)N2CCC(CC(=O)NCCN3CCCCCC3)CC2)c(C)c1C", + "CC(C)CN1CCN(C(=O)CCC2CCN(c3cc(NC4CC4)ncn3)CC2)CC1", + "CCC(C)[C@@H]1NC(=O)[C@@H](C(C)CC)NC(=O)[C@H](C(C)C)NC(=O)[C@H]2CSSC[C@@H](NC1=O)C(=O)N2", + "CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]([C@H](O)[C@@H](O)C=O)[C@H](O)CO)[C@@H]2O)(C(=O)O)C[C@@H]1O", + "O=C(O)CCCCCCCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2", + "CCCCN1CCN(C(=O)CCC2CCN(c3cc(NCCC)ncn3)CC2)CC1", + "CCCNc1cc(N2CCCC(CCC(=O)NCCN3CCCCCC3)C2)ncn1", + "CCC(C)CC(C)CC(CO)CC(C)/C=C(C)/C=C(/CC(C)C(=O)O)C(=O)O", + "CC(/C=C(/CC(C)C(=O)O)C(=O)O)=C\\C(C)CC(CO)CC(C)CC(C)C(C)O", + "CCC(C)C(O)C(=O)OC(C(=O)OC(C(=O)OCC(O)C(O)C(O)C(O)CO)C(C)CC)C(C)C", + "CC(C)(C)NC(=O)N(CCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO)C1CCCCC1", + "CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OCCN", + "O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2cccc3cccc1c23", + "Fc1ccc(-c2nc(-c3ccc4ccccc4c3F)[nH]c2-c2ccncc2)cc1", + "Nc1ccc(-c2ccc3ncc4ccc(=O)n(-c5cccc(C(F)(F)F)c5)c4c3c2)cn1", + "O=C(O)Cc1ccc2oc(-c3ccc(NC(=O)/C=C/c4ccc(Br)cc4)c(F)c3)nc2c1", + "CC1=C(C(=O)Nc2cc3cn[nH]c3cc2F)C(c2ccc(Cl)cc2F)N=C(c2ccnc(Cl)c2)N1", + "O=C(c1ccccc1)c1cn(Cc2ccc(Cl)cc2)c2cc3c(cc2c1=O)OCO3", + "Cc1c(NC(=O)c2cc(C(N)=O)nc3cc(F)ccc23)c(C(F)(F)F)nn1Cc1ccc(C#N)cc1", + "Cn1c(Nc2ccc(C(F)(F)F)cc2)nc2cc(Oc3ccnc(-c4ncc(C(F)(F)F)[nH]4)c3)ccc21", + "O=C(Oc1ccc(N(C(=O)c2ccncc2)S(=O)(=O)c2ccc(F)cc2)cc1)c1ccncc1", + "C[C@@H](c1ccc(F)cc1)n1nnc2cnc3ccc(-c4ccc5ocnc5c4)cc3c21", + "c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1", + "c1cc(-c2sc(-c3ccncc3)c(-c3ccncc3)c2-c2ccncc2)ccn1", + "c1cc(-c2nc3ccc(-c4ccc5nc(-c6ccncc6)[nH]c5c4)cc3[nH]2)ccn1", + "O=C(OC(C(=O)c1ccccc1)c1ccccc1)c1cc2ccccc2oc1=O", + "CCC(=O)NS(=O)(=O)c1ccc(NC(=O)Cc2ccc(Br)c(Oc3cc(Cl)cc(C#N)c3)c2F)c(Cl)c1", + "Cc1cc([C@]23c4ccccc4C(=O)N2CCN3C(=O)c2ccc(F)c(F)c2)ccc1Cl", + "Cc1cc([C@@]23c4ccccc4C(=O)N2CCN3C(=O)c2ccc(F)c(F)c2)ccc1Cl", + "CCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)c1cc2nc(-c3ccco3)cc(C(F)(F)Cl)n2n1", + "CN1C(=O)c2ccccc2-n2c(nc3ccccc3c2=O)/C1=C/c1ccccc1", + "N#Cc1ccccc1COc1ccc(/C=N/NC(=O)c2cc3ccccc3o2)cc1", + "CN1C(=O)c2ccccc2-n2c(nc3ccccc3c2=O)[C@@]12O[C@H]2c1ccccc1", + "COc1ccc2nc(/C=C/c3cccc([N+](=O)[O-])c3)n(-c3ccc(C(=O)O)cc3)c(=O)c2c1", + "N#Cc1c(-c2ccccc2)c(-c2ccccc2)nn(CC(=O)N/N=C/c2ccco2)c1=O", + "Nc1nccc(Oc2ccc(NC(=O)c3cn(COP(=O)(O)O)cc(-c4ccc(F)cc4)c3=O)cc2F)c1Cl", + "C=CC(=O)Nc1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1", + "Cc1ccc(Oc2nc3cc(-c4ccc5c(ccn5C)c4)c(Cl)cc3[nH]2)cc1C(=O)O", + "COc1ccc(Cn2c(=O)c3cccnc3n(Cc3cc(=O)n4cc(Cl)ccc4n3)c2=O)cc1", + "Cc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1cccc(C(=O)O)c1", + "Cc1ccc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2C(=O)Nc2nc(-c3ccccc3)cs2)cc1", + "O=C(Nc1cccnc1)c1cc(-c2ccnc(F)c2)ccc1OCc1ccccc1", + "N#CCCn1cc(C(=O)Nc2ccc(F)c(C(N)=O)c2)c(-c2cccc3ccccc23)n1", + "N#Cc1c[nH]c2cc(OCc3ccccc3)c(OCc3ccccc3)cc2c1=O", + "O=c1nc(N2CCOCC2)oc2c(-c3cccc4c3sc3ccccc34)cccc12", + "Cn1c2ccccc2c2c3c(c4c5ccccc5n(CCC#N)c4c21)CNC3=O", + "Cc1ccccc1C(=O)Nc1ccc(-c2ccc3nnc(-c4ccccn4)n3n2)cc1", + "COc1ccc(-c2nc3ccccc3c3nnc(SCc4cn5ccccc5n4)n23)cc1", + "O=C(Cn1cccc(-c2nc(-c3ccc(Cl)cc3)no2)c1=O)N1CCCc2ccccc21", + "O=C(Cn1c(=O)n(Cc2ccc(Cl)cc2)c(=O)c2ncccc21)Nc1ccc2c(c1)OCCO2", + "NC(=O)Nc1ccc(CNC(=O)c2ccccc2-c2ncc(-c3ccc(F)cc3)o2)cc1", + "Cc1ccc(C)c(N2C(=O)N(Cc3nnc(-c4ccc(F)cc4)o3)c3ccccc3S2(=O)=O)c1", + "Nc1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1", + "N#Cc1ccccc1-c1ccccc1C(=O)NCC(=O)N1CCc2ccccc21", + "Cc1ccc(-c2cc(C(=O)Nc3ccccc3C(N)=O)c3ccccc3n2)cc1", + "O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1cc(-c2ccccn2)nc2ccccc12", + "Cn1nc(CNC(=O)c2ccccc2C(=O)c2ccccc2)c2ccccc2c1=O", + "Cn1c(SCC(=O)c2ccc(-c3ccccc3)cc2)nnc1-c1ccc2c(c1)OCO2", + "CC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C\\c1ccc(-c2cc(C)c(C)cc2[N+](=O)[O-])o1", + "O=C(NC(=S)Nc1ncccc1OC(=O)c1ccc2c(c1)OCCO2)c1ccc2c(c1)OCCO2", + "CC(C(=O)Nc1ccccc1-c1cn2ccccc2n1)n1nc(-c2cccs2)ccc1=O", + "CC(=O)Oc1ccc(C2(c3ccc(OC(C)=O)cc3)C(=O)Nc3ccccc32)cc1", + "O=C(O)CNC(=O)c1c(-c2ccccc2)oc2ccc(OCc3ccccc3)cc12", + "CS(=O)(=O)Nc1ccc(-c2coc3cc(OCc4cccc(C(=O)O)c4)ccc3c2=O)cc1", + "Cc1cnc(Nc2ccc(F)cc2Cl)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2cccc(Cl)c2)c1", + "Clc1ccc(C(Cn2ccnc2)OCc2ccc(Sc3ccccc3)cc2)c(Cl)c1", + "COc1cccc(C(=O)c2c(N)c(C(=O)Nc3cccc(Cl)c3C)c3ccccn23)c1", + "O=C(CCc1c(-c2ccc(Cl)cc2)nc2ccccn12)NCc1ccc2c(c1)OCO2", + "O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2Oc1nc2nc(-c3ccc(-c4ccccc4)cc3)c(Cl)cc2[nH]1", + "Cc1noc2c1-c1ccc(-c3cnn(C)c3)cc1C(c1ccc(Cl)cc1)=N[C@H]2CC(N)=O", + "COc1ccc(CNC(=O)c2cc(-c3cncc(Cl)c3)cnc2-c2ccccn2)nc1OC", + "CC1=C(C(=O)Nc2cccnc2)C(c2cccnc2)n2nc(SCc3ccccc3Cl)nc2N1", + "O=C1NCCc2c(OCC(=O)N3N=C(c4cccs4)CC3c3ccc(F)cc3)cccc21", + "CCOC(=O)c1sc(N2C(=O)C(=O)C(=C(O)c3ccc(C)c(F)c3)C2c2cccnc2)nc1C", + "CC(NC(=O)c1cn[nH]c1-c1ccccc1F)c1ccc(NC(=O)c2ccncc2)cc1", + "O=C(Cc1cn(-c2ccccc2)nc1-c1ccc(F)cc1)NCC(=O)Nc1cccnc1", + "O=C(CSc1nnc2ccc3ccccc3n12)N1CCC(c2noc3ccc(F)cc23)CC1", + "CCOc1cccc2cc(C(N)=O)c(=Nc3ccc(-c4ccccc4)cc3)oc12", + "O=C(Cn1c2ccccc2c(=O)c2ccccc21)N[C@@H](Cc1ccccc1)C(=O)O", + "O=C(COc1ccc2ccccc2c1)Nc1ccccc1C(=O)NCc1ccco1", + "Cc1ccc(C#Cc2ccc(S(=O)(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)s2)cc1", + "COC(=O)c1ccc(Oc2cn[nH]c2-c2ccc(OCc3ccccc3)cc2O)cc1", + "CCN1C(=O)c2ccccc2Oc2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc21", + "COc1ccc(OC)c(C(=O)c2oc3cc(NC(=O)c4ccccn4)ccc3c2C)c1", + "CC(C)Oc1ccc(-c2cnc3c(-c4ccnc5ccccc45)cnn3c2)cc1", + "O=C(NC(Cc1c[nH]c2ccccc12)c1nc2ccccc2[nH]1)c1ccccc1", + "CN(/N=C/c1ccc(O)c(O)c1)c1nc(-c2ccccc2)cc(-c2ccccc2)n1", + "Cc1ccccc1NC(=O)c1cnn(-c2ccccc2)c1NC(=O)c1ccccc1", + "CC(=O)Nc1ccc(C(=O)CSc2nnc(-c3ccccc3)n2-c2ccccc2)cc1", + "CCN1C(=O)c2cccnc2Sc2cc(CNC(=O)c3cccc4[nH]ccc34)ccc21", + "O=C(CN1C(=O)c2cccnc2Oc2ccccc21)NCCc1c[nH]c2ccccc12", + "Cc1ccc2sc(N(Cc3ccccn3)C(=O)Cn3c(=O)oc4ccccc43)nc2c1C", + "CCCN1C(=O)COc2ccc(-c3noc(-c4cccc(NC(=O)c5ccco5)c4)n3)cc21", + "O=C(NC(Cc1ccccc1)c1nc2ccccc2[nH]1)c1cc(-c2ccccn2)n[nH]1", + "Cc1ccc(-c2cc(C(=O)NCc3nncn3-c3ccccc3)c3c(C)noc3n2)cc1", + "COc1ccc(-n2c(SCc3nc(-c4ccc(C)cc4)no3)nnc2-c2ccncc2)cc1", + "COc1ccn2c(C(=O)Nc3ccc(NC(=O)c4cc5ccccn5n4)cc3C)cnc2c1", + "CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1", + "O=c1ccc2ccc(Oc3cc4cc(O)c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc4oc3=O)cc2o1", + "CCn1c(=O)c(-c2cc(NC(=O)Nc3ccccc3)c(F)cc2Br)cc2cnc(NC)cc21", + "COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1", + "COc1ccc([C@@H](O)c2cc(-c3ncnc4cc(N5CCOCC5)ccc34)c(F)cc2Cl)nn1", + "COc1ccc(Cn2c(=O)c3ncccc3n(CC(=O)NCc3ccccc3Cl)c2=O)cc1", + "O=C(c1cc(F)ccc1F)N1CCC2(C1)Nc1cccnc1N=C2NCc1ccccc1", + "O=C1[C@H](CC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(O)cc2)N1c1ccc(F)cc1", + "O=C1c2ccc(Nc3ccc(F)cc3F)cc2CCc2ccc(OC[C@H](O)CO)cc21", + "O=C(Cn1cc(S(=O)(=O)N2CCCC2)ccc1=O)c1ccc(-c2cccc(C(F)(F)F)c2)cc1", + "Cn1c(CNc2cccc(C(=O)NCc3ccccc3C(F)(F)F)c2)nnc1-c1ccncc1", + "CCOCCn1cc(C(=O)Nc2ccc(-n3nc(-c4cccnc4)cc3C(F)(F)F)cn2)ccc1=O", + "COc1ccc(C(CNC(=O)c2ccccc2F)c2c[nH]c3ccccc23)cc1", + "O=C(COc1ccc(F)cc1)NCC(c1ccccc1)c1c[nH]c2ccccc12", + "CC(C(=O)Nc1cc(C#N)ccc1CCCC(=O)O)c1ccc(F)c2ccccc12", + "Cc1nc(C(=O)N2CCC[C@H]2Cc2nnc(-c3ccccc3)o2)c(-c2ccccc2F)s1", + "CCC(Sc1nc2ncccc2c(=O)n1Cc1ccccc1)C(=O)Nc1ccc(F)cc1", + "COc1ccc(C2C3=C(CCCC3=O)Nc3c(C(=O)Nc4ccc(F)cc4)cnn32)cc1", + "O=C(CSc1nnc(Cc2ccccc2)n1Cc1ccccc1)Nc1ccc(F)cc1", + "Cc1[nH]c2ccccc2c1C(c1ccccn1)c1c(C)[nH]c2ccccc12", + "Cc1cc(NC(=O)c2cccn(Cc3ccccc3C)c2=O)c2ccccc2n1", + "Cc1ccccc1N(Cc1cc2cccc(C)c2[nH]c1=O)C(=O)c1cccnc1", + "O=C(NCCc1c[nH]c2ccccc12)c1cc2occc2n1Cc1ccccc1", + "O=C(N[C@H](CO)Cc1ccccc1)c1cc(-c2ccncc2)nc2ccccc12", + "O=C(N[C@H](CO)Cc1ccccc1)c1cc(-c2ccccn2)nc2ccccc12", + "Cc1nc2cccc(C)n2c(=O)c1NC(=O)Cc1ccc(-c2ccccc2)cc1", + "N#Cc1c(NC(=O)C2COc3ccccc3O2)sc2c1CCN(Cc1ccccc1)C2", + "COc1ccccc1NC(=O)CC1SC(=Nc2ccccc2)N(c2ccccc2)C1=O", + "O=C(NO)c1ccc(Cn2c(=O)n(CCc3ccccc3)c(=O)c3ccccc32)cc1", + "COc1ccc(Oc2cnc(N)nc2-c2ccc(OCc3ccccc3)cc2O)cc1", + "COc1ccc(CNC(=O)c2nn(-c3ccccc3)c3ccccc3c2=O)c(OC)c1", + "CCOc1c(C(=O)OC)sc2ccc(NC(=O)c3[nH]nc4c3CCc3ccccc3-4)cc12", + "CCN1C(=O)c2cccnc2Sc2cc(CNC(=O)C3COc4ccccc4O3)ccc21", + "CCOc1ccc(-c2nc(Cn3cnc4c(oc5ccccc54)c3=O)c(C)o2)cc1OC", + "COC(=O)c1ccc(Cn2c(=O)n(Cc3ccc(OC)cc3)c(=O)c3ncccc32)cc1", + "COc1cccc(CNC(=O)c2nc3scc(COCc4ccc(C(=O)O)cc4)c3c(=O)[nH]2)c1", + "CCc1nc(-c2cccc(C)c2)c(-c2ccnc(NC(=O)c3ccccc3)c2)s1", + "O=C(NCCc1csc(-c2ccncc2)n1)C(c1ccccc1)c1ccccc1", + "O=C(NCCc1csc(-c2ccccn2)n1)C(c1ccccc1)c1ccccc1", + "O=C(NCCc1csc(-c2cccnc2)n1)C(c1ccccc1)c1ccccc1", + "O=C(c1cc(-c2cnc3[nH]ccc3c2)ccn1)N1CC2(CCC2)C1c1cccnc1", + "Cc1nn(-c2ccccc2)c2sc(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc12", + "COc1cccc(CSc2nc3nccnc3c(=O)n2CCc2c[nH]c3ccccc23)c1", + "C[C@H]1C(=O)N2c3ccccc3[C@@]3(O)C[C@@H]4C(=O)N[C@](C)(c5nc6ccccc6c(=O)n54)N1[C@@H]23", + "CC1NC2N(C1=O)c1ccccc1C21CC2C(=O)N(C)C(O1)c1nc3ccccc3c(=O)n12", + "Cc1cc(C)n(-c2nc(-c3ccccc3)cc(=O)n2CC(=O)Nc2ccc3c(c2)OCO3)n1", + "CCOC(=O)c1cccc(NC(=O)c2nnn(-c3ccccc3OC)c2-c2ccccn2)c1", + "COc1ccccc1-c1ccc(=O)n(CC(=O)Nc2ccccc2-c2ccc(=O)n(C)n2)n1", + "CCOc1cccc(-c2noc(Cn3ccn4nc(-c5cccc(OC)c5)cc4c3=O)n2)c1", + "CC1(c2cccc(CNC(=O)CN3C(=O)Cn4c(cc5ccccc54)C3=O)c2)NC(=O)NC1=O", + "COc1ccc(-c2cn3c4c(=O)n(C)c(=O)n(C)c4nc3n2-c2cccc3c2OCCO3)cc1", + "Cc1[nH]c(=O)c(C#N)c(C)c1CSc1nnc(-c2ccccc2)n1Cc1ccccc1", + "c1ccc2[nH]c(CN(Cc3nc4ccccc4[nH]3)Cc3nc4ccccc4[nH]3)nc2c1", + "COc1cc(-c2c(NC(=O)c3ccco3)oc3c(C)cccc3c2=O)cc(OC)c1OC", + "O=C(Nc1ccncc1)c1cn(Cc2ccc(Cl)c(Cl)c2)c(=O)c2cnn(C3CCNCC3)c12", + "COc1ccc(C(=O)c2cn(C(C)C)c3ncnc(N)c23)cc1NC(=O)Nc1ccc(Cl)cc1Cl", + "O=S(=O)(NCCCN1c2ccccc2CCc2ccc(Cl)cc21)c1ccc(OC(F)(F)F)cc1", + "Cc1ccc(C(=O)Nc2ccc(C(=O)NCCNC(=O)c3ccccc3Cl)cc2)cc1", + "CCc1ccc(NC(=O)N2CCc3nc4cc(-c5ccccc5Cl)[nH]n4c(=O)c3C2)cc1", + "Clc1cccc(-c2cc3c(N4CCN(Cc5ccc6c(c5)OCO6)CC4)nccn3n2)c1", + "COc1ccc(-c2cc(N3CCC(C(=O)Nc4cc(Cl)ccc4C#N)CC3)ncn2)cc1", + "NC(=O)c1ccc(Oc2ccc(CN3CCC[C@H]3c3cccc(F)c3)cc2)c(F)c1", + "CC(C)NC(=O)c1ccc(-c2nc3cc(NS(=O)(=O)c4cc(F)cc(F)c4)ccc3n2C)cc1", + "CCN(C)S(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4cnc(C5CC5)nc4)cc23)c1F", + "Cc1nc(N2CCN(c3ccccn3)CC2)c2c(C)c(C(=O)Nc3ccc(F)cc3F)sc2n1", + "CCc1ncnc(OC2CCN(C(=O)c3ccccc3C(=O)c3ccccc3)C2)c1F", + "COc1ccc(OC)c(NC(=O)CCc2c(-c3ccc(F)cc3)nc3ccccn23)c1", + "CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](N)CC3", + "O=C(CSc1nc2c(oc3ccccc32)c(=O)n1CC1CCCO1)NCc1ccc(F)cc1", + "Cc1ccc(-n2nc(C(=O)Nc3cccc(C4(C)NC(=O)NC4=O)c3)c3c2CCC3)c(F)c1", + "COc1ccc(-c2cc3nc4c(c(=O)n3[nH]2)CN(C(=O)NCc2cccc(F)c2)CC4)cc1", + "O=C(Cc1c(Sc2cccc(F)c2)[nH]c2ccccc12)N1CCN(c2ncccn2)CC1", + "CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CC(=O)O)c(F)c1)C2", + "COc1ccccc1C(=O)NCC(c1ccccc1)c1c[nH]c2ccccc12", + "O=C(COc1ccccc1)NCC(c1ccccc1)c1c[nH]c2ccccc12", + "COc1cccc(C(=O)NCC(c2ccccc2)c2c[nH]c3ccccc23)c1", + "CN(C(=O)COc1ccccc1)C(c1ccccc1)c1c[nH]c2ccccc12", + "COc1ccc(C(CNC(=O)c2ccccc2)c2c[nH]c3ccccc23)cc1", + "O=C(Nc1ccc2c(c1)CN(C(=O)C1CC1)CC2)c1ccc2ccccc2c1", + "COC(=O)C(Cc1ccccc1)NC(=O)c1cc2occc2n1Cc1ccccc1", + "Cc1ccc(S(=O)(=O)CCCC(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)cc1", + "CC(/C=C1\\SC(=S)N(CCCC(=O)Nc2ccc(C(=O)O)c(O)c2)C1=O)=C\\c1ccccc1", + "Cc1cc(O)c2c(C)c(CC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)c(=O)oc2c1", + "CCc1cc(=O)oc2cc(OCC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)ccc12", + "COc1ccc2c(C)c(CC(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)c(=O)oc2c1", + "Cc1cc(=O)oc2cc(OC(C)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)ccc12", + "COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)COc1ccc2c(C)cc(=O)oc2c1", + "Cc1c(C)c2ccc(OCC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)cc2oc1=O", + "COc1ccc(CN(C(=O)CCN2C(=O)c3ccccc3S2(=O)=O)c2ccccc2O)cc1", + "O=C(NCCn1cc(-c2cccnc2)cn1)C(c1ccccc1)c1ccccc1", + "CN(C)C(=O)Cc1ccc(NC(=O)c2ccc(-n3cnc4ccccc43)cc2)cc1", + "O=C(NCc1cccc2ccccc12)N1CCC(Oc2cnc3ccccc3n2)C1", + "Cc1ccc(OCC(=O)NC(=S)Nc2cc(-c3nc4ncccc4o3)ccc2C)cc1C", + "O=C(Nc1nc(CN2CCc3ccccc3C2)cs1)c1ccc(N2C(=O)CCC2=O)cc1", + "O=C(Nc1nc2c(s1)CN(Cc1ccccc1)CC2)c1cccc(N2C(=O)CCC2=O)c1", + "COC(=O)c1ccc(Cn2nc(-c3ccccc3)c3sc(N4CCCC4)nc3c2=O)cc1", + "O=S(=O)(Nc1ccccc1Cc1nc(-c2cccnc2)no1)c1ccc2c(c1)CCCC2", + "CCN1C(=O)c2cccnc2Sc2cc(CNC(=O)c3ccc(NC(C)=O)cc3)ccc21", + "COc1ccc(C(=O)NCC(=O)Nc2ccc(-n3cnc4ccccc43)cc2)cc1OC", + "COc1ccc(C(=O)Nc2ccc(-n3c(C)nc4ncccc4c3=O)cc2C)cc1OC", + "O=C(NCc1ccc2c(c1)CCC2)c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1", + "COc1ccc(-c2cn(CC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)c(=O)cn2)cc1", + "COc1ccc2nc(-c3ccc(C)c(NC(=O)C(C)Oc4ccc5c(c4)OCO5)c3)cn2n1", + "COc1ccc(NC(=O)c2cnc3c(c2)c(=O)n(C)c(=O)n3-c2ccc(C)cc2)c(OC)c1", + "Cn1c(=O)c2cc(C(=O)Nc3ccc4c(c3)OCCO4)n(Cc3ccccc3)c2n(C)c1=O", + "Cc1ccc(NC(=O)CCn2c(=O)[nH]c(=O)c3ccccc32)cc1NS(=O)(=O)c1ccccc1", + "O=C(O)COc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2cccnc2)c1", + "O=C(c1ccc(-c2ccccc2)cc1)N1CCN(c2ccc(-n3cccn3)nn2)CC1", + "Cc1nc2ccccn2c(=O)c1Cc1nnc(SCc2cc(=O)c3cccc(C)c3[nH]2)n1C", + "CCOc1ccccc1-c1noc(Cn2cnc3c(cnn3-c3ccc(CC)cc3)c2=O)n1", + "Cc1nc(-c2ccccc2)sc1C(=O)N1CCN(c2ccc(-c3ccncc3)nn2)CC1", + "Cn1c(=O)[nH]c2ccc(C(=O)NCCC3CN(c4ncnc5[nH]ncc45)c4ccccc43)cc21", + "O=C(O)CC(=O)OC[C@H]1O[C@@H](Oc2cc(O)c3c(=O)c(-c4ccc(O)cc4)coc3c2)[C@H](O)[C@@H](O)[C@@H]1O", + "O=C(O)CC(=O)OC[C@H]1O[C@@H](Oc2cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@@H](O)[C@@H]1O", + "O=C(O)CC(=O)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@@H]1O", + "COc1ccc(COc2cc3oc(=O)c4cc(C(C)O)ccc4c3cc2OC)cc1", + "CCOc1ccc(C(CNC(=O)c2ccc(Br)o2)c2c[nH]c3ccccc23)cc1OC", + "O=C(Nc1cccc(Br)c1)N1CCN(Cc2nc3cccnc3n2-c2ccccc2)CC1", + "CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C", + "COc1cccc(N2CC(C)Cn3c2nc2c3c(=O)n(Cc3c(F)cccc3Cl)c(=O)n2C)c1", + "Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)OCCO3)Cc2ccc(Cl)cc2)cc1", + "O=C1CC(c2cccc(Cl)c2)Cc2nc(N3CCN(c4ccccc4)CC3)ncc21", + "COc1cc(OC)cc(C(=O)Nc2ccc(Cl)c(-c3nc4ccc(N(C)C)cc4[nH]3)c2)c1", + "O=C1CN(C(=O)c2cccc(NC(=O)CC(c3ccc(Cl)cc3)n3cccc3)c2)CCN1", + "COc1cc2ncc(C#N)c(N3CCC(C(=O)Nc4cccc(Cl)c4)CC3)c2cc1OC", + "COc1ccc(-c2c(-c3ccc(C#N)c(F)c3)nc(N3CCC(N)CC3)n(C)c2=O)cc1F", + "O=C1C2=C(CCN(Cc3ccccc3)C2)N2CCN=C2N1Cc1ccc(C(F)(F)F)cc1", + "CC(C)c1ccc(NC(=O)c2c(-c3cc(F)ccc3F)ccnc2N2CC[C@H](F)C2)cn1", + "C[C@@H]1C[C@H](N)C[C@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C1", + "O=C(Nc1cccnc1)N1CCC(Cc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)CC1", + "NC(=O)c1cc(-c2ccc(S(=O)(=O)C3CCC(Nc4ccc(C(F)(F)F)cn4)CC3)cc2)ccn1", + "Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2[nH]c(C#N)cc12", + "O=C(C[C@@H](C(F)F)n1ccc(F)n1)N1CCC(O)(Cn2cnc3c(cnn3-c3ccc(F)cc3)c2=O)CC1", + "O=C(C[C@H](C(F)F)n1ccc(F)n1)N1CCC(O)(Cn2cnc3c(cnn3-c3ccc(F)cc3)c2=O)CC1", + "Cc1ccc(S(=O)(=O)N2CCCc3cc(NC(=O)Cc4ccc(F)cc4)ccc32)cc1", + "COc1ccccc1N1CCN(C(=O)c2sc3nc(-c4ccc(F)cc4)cn3c2C)CC1", + "O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(C(=O)C2CC2)CC1", + "CC1=C(C(=O)OC(C)C)C(c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)NC(=O)N1", + "COc1cccc(-c2nc(COC(=O)c3nnn(-c4ccc(C)c(F)c4)c3C)c(C)o2)c1OC", + "Cc1nn(-c2ccc(F)cc2)c(-n2cccc2)c1C(=O)N1CCN(c2ccccn2)CC1", + "Cc1ccc(-c2ncc(OC[C@@H]3CCNC3)cc2-c2ccc(C#N)cc2)cc1", + "CCOc1ccc2c(c1)C(c1ccc(OC)cc1)=NNC(c1ccc(C)cc1)=N2", + "O=C(Nc1ccc(CNC(=O)c2ccccc2OCC2CC2)cc1)c1ccncc1", + "Cc1nccc(OC2CCN(C(=O)c3ccccc3C(=O)c3ccccc3)CC2)n1", + "COc1ccc(OC)c(/C=N/NC(=O)CCn2c3ccccc3c3ccccc32)c1", + "Cc1ccc(-c2csc(Cn3nc(CC4OCCCO4)c4ccccc4c3=O)n2)cc1", + "Cc1ccc(C)c(OC(C)C(=O)Nc2ccc(-c3csc4nc(C)cc(=O)n34)cc2)c1", + "Cc1ccc(-c2nc(NC(=O)C(C(C)C)N3C(=O)c4ccccc4C3=O)sc2C)cc1", + "CCN1C(=O)c2cccnc2Sc2cc(CNC(=O)COc3cccc(C)c3)ccc21", + "Cc1ccc(S(=O)(=O)CCCC(=O)Nc2ccccc2-c2nc3ccccc3[nH]2)cc1", + "COc1ccccc1-c1ccc(=O)n(C2CN(C(=O)C3OCCc4ccccc43)C2)n1", + "COc1ccc2cc(C(=O)N[C@@H](Cc3ccccc3)C(=O)NCc3ccco3)[nH]c2c1", + "COc1ccc(OC)c(-c2cc(C(=O)NCc3ccc(-c4ccoc4)cc3)n(C)n2)c1", + "CNC(=O)c1c(NC(=O)c2ccc(-c3ccccc3)cc2)sc2c1CCN(C(=O)OC)C2", + "COc1ccccc1OCC(=O)Nc1ccc2c(c1)Sc1ncccc1C(=O)N2C(C)C", + "O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCN(Cc2cccc(Oc3ccccc3)c2)CC1", + "Cc1ccccc1N1CCN(C(=O)c2ccc(-n3cnc4ccccc43)nc2)CC1", + "Cc1[nH]nc2ccc(-c3cncc(OC[C@@H](N)Cc4c[nH]c5ccccc45)c3)cc12", + "Cc1c(C(=O)N2CCC(c3ccc4cccnc4n3)CC2)cnn1-c1ccccc1", + "Cc1cc2c(C(N)=O)cccc2n1-c1nc2c(c(NCc3ccccc3)n1)COCC2", + "CCc1cccc(NC(=O)N2CCc3nc4cc(-c5ccccc5)[nH]n4c(=O)c3C2)c1", + "O=C(c1ccc(CN2C(=O)CSc3ncccc32)cc1)N1CCN(c2ccccn2)CC1", + "Cc1cccc(CC(=O)Nc2cc(-c3cccs3)nn2-c2nc(=O)c3c([nH]2)CCCC3)c1", + "COc1cc(Nc2ncc3ccn(-c4cccc(CCC#N)c4)c3n2)cc(OC)c1OC", + "COc1ccc(OC)c(NC(=O)c2ccc(CSc3nnc(N)n3-c3ccccc3)cc2)c1", + "COCCOc1cnc(Sc2cc(C)c(-c3csc(NC(=O)c4ccncc4)n3)c(C)c2)cn1", + "C[C@@H]1N[C@H]2N(C1=O)c1ccccc1[C@@]2(O)C[C@@H]1C(=O)N[C@@H](C)c2nc3ccccc3c(=O)n21", + "COc1cc(NC(=O)N2CCc3c(nc4cc(-c5ccccc5)[nH]n4c3=O)C2)cc(OC)c1", + "COc1ccc(-c2nnc(COc3ccc(NC(=O)c4n[nH]c5c4CCCC5)cc3)o2)cc1", + "CCOc1ccc(-n2ccc(=O)c(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)n2)cc1", + "COc1ccccc1-c1nc(SCC(=O)Nc2ccccc2C)c2c(=O)n(C)c(=O)n(C)c2n1", + "CC(C)n1cnc2c(NCCc3ccc(O)cc3)nc(-c3csc4ccccc34)nc21", + "Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc2nc(N3CCNCC3)ccc2c1", + "O=C(c1ccc2nc[nH]c2c1)N1CCN(c2nc(-c3ccccn3)nc3c2CCC3)CC1", + "O=C(Cn1cnc2c(nnn2-c2ccccc2)c1=O)NCc1ccccc1CN1CCCC1=O", + "COc1cnc(-n2cnc(C)n2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12", + "CCC(Oc1cccc(NC(=O)c2cccc(OC)c2)c1)C(=O)c1ccccc1", + "C=CC(=O)N[C@H]1CCOC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1", + "C[C@@H](C(=O)Nc1ccc(Cl)cc1)C1CCC(c2ccnc3ccc(F)cc23)CC1", + "COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C1CC(=O)N(Cc2ccc(Cl)cc2)C1", + "Cc1nc2c(cnn2-c2ccccc2Cl)c(=O)n1-c1ccc(N2CCC(C)CC2)cc1", + "Cc1ccc(CN2CCc3ncn(CC(=O)NCc4ccc(F)cc4F)c(=O)c3C2)cc1", + "CC(=O)N1CCN(C(=O)c2cn(Cc3ccc(F)cc3)nc2OCc2ccc(F)cc2)CC1", + "CCOc1cc(F)c(Cn2nc(-c3ncc(OC)c(Nc4ccncc4)n3)c(C)c2OC)c(F)c1", + "COC[C@H]1Cn2cc(-c3nc(Nc4ccnn4C)ncc3C)nc2C(=O)N1Cc1ccc(F)c(F)c1", + "Cc1nc2ccccc2c(=O)n1CC1CCN(C(=O)Cc2cccc(C(F)(F)F)c2)CC1", + "Cn1c(-c2ccccc2C(F)(F)F)nnc1C12CCC(c3noc(C4CC(F)(F)C4)n3)(CC1)CC2", + "Fc1ccc(-c2cncc(CN3CCN(c4cccc5c4OCCO5)CC3)c2)cc1", + "Cc1c(Cc2ccc(-n3cccn3)cc2)cc2c(c1F)CN([C@H]1COCC[C@@H]1O)C2=O", + "Cc1cc(F)c(C(=O)Nc2cccc(-c3nncn3C(C)C)n2)cc1-n1cnc(C2CC2)c1", + "c1ccc(CN2CCN(c3ccc4c(c3)Cc3ccccc3-4)CC2)cc1", + "O=C(c1coc(C2CCOCC2)n1)N1Cc2ccccc2C(c2ccccc2)C1", + "CN(Cc1ccc(O)cc1)C(=O)CC(NC(=O)c1ccccc1)c1ccccc1", + "COc1ccc(/C=C2\\CN(C)C/C(=C\\c3c[nH]c4ccccc34)C2=O)cc1OC", + "Cc1ccc(OCC(O)Cn2c(COc3ccccc3)nc3ccccc32)cc1", + "COc1ccc(NC(=O)C(Cc2ccccc2)NC(=O)c2ccc(C)cc2)cc1", + "Cc1cc(NC(=O)COc2ccc3ccccc3c2)ccc1N1CCCCC1=O", + "CC1(C)Cc2cccc(OCc3ccc(C(=O)NCc4ccccn4)cc3)c2O1", + "COc1cc2c(cc1OC)/C(=N/NC(=O)Cc1cccc3ccccc13)CCC2", + "CCc1cc2c(=O)c(-c3nc4ccccc4s3)coc2c(CN2CCCCC2)c1O", + "CCOc1ccc(C(CNC(=O)c2cccs2)c2c[nH]c3ccccc23)cc1OC", + "COc1ccc(CCC(=O)Nc2ccc3c(c2)CN(C(=O)c2cccs2)CC3)cc1", + "O=C(c1ccco1)N1CCc2ccc(NC(=O)C3(c4cccs4)CCCC3)cc2C1", + "Cc1ccc(C)c(S(=O)(=O)Nc2ccc3c(c2)CCCN3C(=O)c2ccccc2)c1", + "CCOc1cc(NC(=O)c2ccccc2)c(OCC)cc1NC(=O)c1ccccc1", + "CCOc1ccc(C(CNC(=O)c2ccco2)c2c[nH]c3ccccc23)cc1OC", + "Cc1ccc(OCC(=O)Nc2ccc(NC(=O)COc3ccc(C)cc3)cc2)cc1", + "COc1ccc(OC(C)C(=O)Nc2ccccc2C(=O)NCc2ccccc2)cc1", + "CCOc1ccc2ccccc2c1C(=O)Nc1ccc(N2CCCC2=O)c(OC)c1", + "COc1ccc(-c2cc(C(=O)N3CCN(C(=O)c4cccc(O)c4)CC3)sc2C)cc1", + "CCc1c2c(nc3sc(C(=O)c4ccc5c(c4)OCCO5)c(N)c13)CC(C)(C)CC2=O", + "O=C(c1ccccc1)N1CCCc2cc(NS(=O)(=O)CCOc3ccccc3)ccc21", + "COc1ccc(-n2c3c(c(=O)n(-c4ccc(OC)cc4)c2=S)C(C)=CC(C)(C)O3)cc1", + "CC(=O)Nc1ccc(C)cc1N(CC(=O)c1ccccc1)S(=O)(=O)c1ccc(C)cc1", + "COc1ccc(CC(=O)Nc2ccc3c(c2)CN(C(=O)c2ccco2)CC3)cc1OC", + "COC(=O)c1ccccc1NC(=O)C(Cc1ccccc1)NS(=O)(=O)c1ccc(C)cc1", + "Cc1ccc(/C=C2\\SC(=S)N(CCCCCC(=O)Nc3ccc(C(=O)O)c(O)c3)C2=O)cc1", + "COc1ccc(NC(=O)c2cccc(C(=O)Nc3ccc(OC)cc3OC)c2)c(OC)c1", + "COc1ccc(OC)c(NC(=O)c2ccc(C(=O)Nc3cc(OC)ccc3OC)cc2)c1", + "CN1CCN(c2ccc(Nc3c4ccccc4nc4ccccc34)cc2)CC1", + "Cc1ccc(Oc2ccnc3cc(-c4cnn(C5CCNCC5)c4)ccc23)cc1", + "Cc1cc(C)c(-c2n[nH]c(C)c2C)cc1C(=O)N1CC(c2ccc(C#N)cc2)C1", + "Cn1cc(CC(=O)N2CCC(c3ccc4cccnc4n3)CC2)c2ccccc21", + "CC(=O)N(Cc1ccccc1)c1nc(C)c(C(=O)NCCc2c[nH]c3ccccc23)s1", + "O=C(c1ccccc1)N1CCc2sc(C(=O)N3CCN(c4ccccn4)CC3)cc2C1", + "CCN(C(=O)Cn1c(C(C)NC(=O)c2ccco2)nc2ccccc21)c1ccccc1", + "CCC(C(=O)Nc1cc(-c2cn3nc(OC)ccc3n2)ccc1OC)c1ccccc1", + "COc1ccc(-c2n[nH]c(C)c2CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1", + "CC(C)Cc1nnc(-c2cc3ccccc3n2CC(=O)NCc2ccc3c(c2)OCO3)o1", + "O=C(c1ccco1)N1CCN(C(=O)c2cccn2CC(=O)N2CCc3ccccc32)CC1", + "COc1ccc(C(C)NC(=O)Cn2c(=O)n(-c3ccccc3)c3ncccc32)cc1OC", + "COc1cc(Oc2ccnc3cc(OC)c(OC)cc23)ccc1NC(=O)NC(C)c1nccs1", + "CCn1c(=O)[nH]c2cc(C(=O)N3CCC(C(=O)Nc4ccc5c(c4)OCO5)CC3)ccc2c1=O", + "COC(=O)C(CC1(O)c2ccccc2N2C(=O)C(C)(C)N(O)C21)n1cnc2ccccc2c1=O", + "COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)Cn1cnc2cc(OC)c(OC)cc2c1=O", + "CN(CCc1ccc(Nc2ncc(-c3cccnc3)s2)cc1)Cc1ccccc1", + "O=C(Cc1ccccc1)Nc1nnc(CCSCCc2nnc(NC(=O)Cc3ccccc3)s2)s1", + "COc1cc2c(=O)c(-c3ccc(O)cc3)coc2cc1O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1O", + "COc1cc(O)c2c(=O)c(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(-c3ccc(O)cc3)oc2c1OC(C)=O", + "COC(=O)[C@H]1O[C@@H](Oc2cc3oc(-c4ccc(OC)cc4)cc(=O)c3c(O)c2OC)[C@H](O)[C@@H](O)[C@@H]1O", + "COc1cc(O)c2c(=O)c(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(-c3ccc(O)c(O)c3)oc2c1OC(C)=O", + "COc1c(O)cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](OC(C)=O)[C@@H](O)[C@H]2O)cc1O", + "C/C=C(\\C)c1cc(OC)c(C)c2c1Oc1c(CO)c(O)cc(/C(C)=C/C(=O)O)c1C(=O)O2", + "COc1cc2c(Nc3ccc(Cl)c(Cl)c3F)ncnc2cc1OCC1C[C@@H]2CN(C)C[C@@H]2C1", + "COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCCCC1", + "CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1", + "C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1", + "CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)COc1cccc(Cl)c1C#N", + "O=c1cc(CN2CCN(Cc3ccccc3)CC2)occ1OCc1cccc(Cl)c1", + "CC1Cc2cc(C(O)=C3C(=O)C(=O)N(CCN(C)C)C3c3cccc(Cl)c3)ccc2O1", + "CC(C)Cn1nc(CC(=O)NCCc2c[nH]c3ccc(Cl)cc23)c2ccccc2c1=O", + "CCSc1ncc(Cl)c(C(=O)NC(Cc2ccccc2)C(=O)NCc2ccc(C)cc2)n1", + "CCOc1ccc(NC(=O)C(Cc2ccccc2)NC(=O)c2nc(SCC)ncc2Cl)cc1", + "CCCSc1ncc(Cl)c(C(=O)NC(Cc2ccccc2)C(=O)Nc2ccc(OC)cc2)n1", + "COc1cc(N2CCC(N)CC2)ccc1Nc1ncc(Cl)c(-c2c[nH]c3ccccc23)n1", + "C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2Cl)c1", + "C[C@@H](Nc1cc(F)cc(F)c1)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12", + "CC(C)OCCCn1c(=O)c2ccccc2n2c(CCC(=O)Nc3ccc(F)c(F)c3)nnc12", + "O=C(N(CCc1ccccc1)C1CCCCC1)n1ncc(-c2ccc(OC(F)(F)F)cc2)n1", + "Cc1ncc(CCCN(C)C)cc1Nc1ncc2c(n1)-c1ccc(C(F)(F)F)cc1NC(=S)C2", + "Cc1ccc(-c2ncccn2)c(C(=O)N2C[C@H](COc3ccc(F)cn3)CC[C@H]2C)c1", + "Cc1nc2c(C)cccn2c(=O)c1CCN1CCC(c2noc3cc(F)ccc23)CC1", + "COc1ccc(CCC(=O)N2CCN(c3ccc(-c4ccc(F)cc4)nn3)CC2)cc1", + "O=C(NCc1ccn[nH]1)c1cc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)ccc1F", + "COc1ccccc1CN1C(=O)N[C@@H](CCC(=O)NCCc2c[nH]c3ccc(F)cc23)C1=O", + "CN(c1nccc(=O)[nH]1)C1CCN(c2nc3ccccc3n2Cc2ccc(F)cc2)CC1", + "CC(C)c1nnc2c(=O)n(CC(=O)N3CCN(c4ccc(F)cc4)CC3)c3ccccc3n12", + "CC(C)Oc1ccc(C(=O)NCCn2ncc3c(NCc4ccc(F)cc4)ncnc32)cc1", + "COc1ccc2ccccc2c1/C=N/NC(=O)CCC(=O)Nc1cc(C)ccc1C", + "CCOC(=O)c1nn(-c2ccccc2)c(=O)cc1OCC(=O)Nc1ccc(C(C)C)cc1", + "CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)N1CCOCC1)c1cccc2ccccc12", + "CCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)cc1OCC(=O)NCc1ccccc1OC", + "c1cc(-c2cnn3cc(-c4ccc(OCCN5CCCCC5)cc4)cnc23)ccn1", + "Cc1cc(C)cc(Nc2c(-c3ccc(N4CCOCC4)cc3)nc3cnccn23)c1", + "Cc1ccc(-n2ncc3c(=O)n(-c4ccc(CN5CCCC5)cc4)c(C)nc32)cc1", + "CCn1c(CSc2nccc(C)n2)nc2cc(NC(=O)COc3cccc(C)c3)ccc21", + "Cc1ccccc1-c1noc(CC2CCCN(C(=O)c3cc(-c4cccs4)nn3C)C2)n1", + "C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c(C(N)=O)c2N)C1", + "C=CCCn1cc(-c2cc(C(=O)N3CCOCC3)cc3c2ncn3C)c2cc[nH]c2c1=O", + "N#Cc1ccc(CN2CCC(NC(=O)CC3NC(=O)c4ccccc4NC3=O)CC2)cc1", + "C[C@H](NC(=O)[C@@H](C)n1cnc2ccccc2c1=O)C(=O)NCCc1c[nH]c2ccccc12", + "COCCNC(=O)Cc1c(C)n(Cc2ccccc2)c2nc(-c3ccccc3)nn2c1=O", + "CCOC(=O)c1c(NC(=O)CSc2nnc3c(n2)[nH]c2c(C)cc(C)cc23)sc2c1CCCC2", + "CN1C(=O)NC2(CCN(C(=O)Nc3cccc(C(=O)N4CCc5ccccc54)c3)CC2)C1=O", + "COc1cccc(C(O)CN(Cc2ccccc2)C(=O)Cn2cnc3c(cnn3C)c2=O)c1", + "COc1cc2ncnc(Oc3ccc(CC(=O)Nc4cnn(C(C)C)c4)cc3)c2cc1OC", + "CCOc1ccc(-c2nc(Cn3nnc(C(=O)Nc4ccccc4OC)c3C)c(C)o2)cc1", + "Cc1cc(C(=O)N2CCCCC2)c2c(=O)n(Cc3nc(-c4cccs4)oc3C)c(=O)n(C)c2n1", + "CN(C[C@@H]1COCCO1)S(=O)(=O)Nc1ccc2ccc3ncc(-c4cnn(C)c4)cc3c(=O)c2c1", + "Cc1cncc(-c2nc(NCCc3c[nH]c4ccccc34)c3ncn(C(C)C)c3n2)c1", + "c1ccc(CNc2nc(N3CCN(Cc4ccccc4)CC3)nc3nccnc23)cc1", + "CCn1nnc2c(N3CCN(C(=O)Cc4ccc(-c5ccccc5)cc4)CC3)ncnc21", + "COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3cc(C4CC4)nn3C)c12", + "COc1ccccc1CC(=O)N1CCCN(c2ccc3nnc(-c4cccnc4)n3n2)CC1", + "CC(c1ccccc1)N1CCC1C(O)(c1ccccc1)c1ccccc1", + "COc1cccc(OC)c1C(=O)NCCC(c1ccccc1)c1ccccc1", + "Cc1c(-c2ccccc2)oc2c(C(=O)OCCN3CCCCC3)cccc2c1=O", + "O=C(O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)OCC1c2ccccc2-c2ccccc21", + "COc1ccc(C(=O)CC(Sc2ccccc2N)c2ccc(OC)c(OC)c2)cc1", + "CSCC[C@H](NC(=O)COc1ccc2c(C)c(Cc3ccccc3)c(=O)oc2c1)C(=O)O", + "Cc1c(CCC(=O)N[C@H](CSCc2ccccc2)C(=O)O)c(=O)oc2c(C)c(O)ccc12", + "CO[C@]12C[C@@H](COC(=O)c3cncc(Br)c3)CN(C)[C@@H]1Cc1cn(C)c3cccc2c13", + "Cc1cc(Nc2ccc(F)c(C[C@@]3(C(=O)O)CCN(Cc4cccc(Cl)c4F)[C@H](C)C3)n2)n[nH]1", + "O=C1NCCN1CCN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(Cl)cc23)CC1", + "CCOC(=O)c1cnc2c(C)cc(Cl)cc2c1N1CCN(Cc2ccccc2)CC1", + "Cn1cccc1C(CNC(=O)COc1ccc(Cl)cc1)N1CCc2ccccc2C1", + "O=C(COc1ccc(Cl)cc1)NCC(c1ccco1)N1CCN(c2ccccc2)CC1", + "O=C(CCCCCCNC(=O)c1cnc(N(c2ccccc2)c2ccccc2Cl)nc1)NO", + "O=C(c1ccc(OCC2CCCN(C(=O)c3ccc(F)c(F)c3)C2)cc1)N1CCOCC1", + "CNC(=O)c1cc(F)c(-c2nc3cc(C)ccn3c2C[C@@H]2CCCN(C(=O)OC)C2)c(F)c1", + "C[C@H](NC(=O)CCc1ccc(F)c(F)c1)c1cncc(N2CCN(c3ccccn3)CC2)n1", + "CN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4ccnc(N)n4)cc3)cc2C(F)(F)F)CC1", + "Cc1cccc(CC(=O)N2CCC(Cn3c(C)nc4cc(F)ccc4c3=O)CC2)c1", + "O=C(NCC(c1ccco1)N1CCN(c2ccc(F)cc2)CC1)OCc1ccccc1", + "O=C(NCCCN1CCOCC1)c1ccc(OCc2nnc(C(=O)Nc3ccccc3F)s2)cc1", + "COCCOc1cc(F)c2c(Nc3ccc(NC(=O)Cn4cc(C(C)C)nn4)cc3)ncnc2c1", + "Cc1cccc(Cn2nnc(-c3nnc(SCc4ccc(F)cc4)n3CC3CCCO3)c2N)c1", + "O=C1CCCc2cc(C(=O)N3CC(c4ccccc4)C4CCCC43)ccc2N1", + "C[C@@H](N[C@H]1CCN(c2ccc(CC(=O)O)cc2)C1)c1cccc2ccccc12", + "Cc1ccc(COc2cn(CC(=O)NCCc3ccccc3)c(C)cc2=O)cc1", + "NC(=O)c1cccc(Oc2ccc(NC(=O)C34CC5CC(CC(O)(C5)C3)C4)cc2)c1", + "COc1ccccc1OCCNC[C@H](O)COc1cccc2[nH]c3ccccc3c12", + "COc1ccccc1OCCNC[C@@H](O)COc1cccc2[nH]c3ccccc3c12", + "COc1ccccc1OCCNCC(O)COc1cccc2[nH]c3ccccc3c12", + "CC1(C)CCc2cc(CC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)ccc2O1", + "COc1cc(C(=O)NCC(c2cccs2)N2CCc3ccccc32)cc(OC)c1OC", + "COc1ccc(NC(=O)c2ccco2)cc1NC(=O)COc1cc(C)ccc1C(C)C", + "COc1ccc(C(=O)N2CCn3cccc3C2c2cc(OC)c(OC)c(OC)c2)cc1", + "CCN(C(=O)c1cc2n(n1)CCCO2)C(c1cccnc1)c1ccc2c(c1)CCC2", + "CC(C)Cn1cc(C#N)c2cc(Oc3ccc(NC(=O)[C@@H]4CCCN4)cc3)ccc21", + "CC(C)c1ccc(-c2cc3c(=O)n(CCC(=O)NCCc4cccs4)ccn3n2)cc1", + "CCn1nc(C)c2nc(SCc3cccc(OC)c3)n(CCc3ccccc3)c(=O)c21", + "COc1ccc2c(c1)cc(C(=O)N[C@@H](C)C(=O)NCCc1c[nH]c3ccccc13)n2C", + "COc1ccc(-c2n[nH]c(C)c2CC(=O)NCCc2c[nH]c3ccc(OC)cc23)cc1", + "COc1ccc(CCNc2cc(C)nc3cc(-c4ccccc4OC)nn23)cc1OC", + "O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCN(CC2CC2)CC1", + "Cc1ccc(S(=O)(=O)N2CCN(CC(=O)N/N=C/c3cccc4ccccc34)CC2)cc1", + "C#Cc1cccc(Nc2ncnc3cc(OC)c(OCCCCCCC(=O)NO)cc23)c1", + "Cc1cc2ccccc2n1CCNC(=O)CN1CCN(c2ccc3c(c2)OCCO3)C1=O", + "Cc1ccccc1-c1noc(CC2CCCN(C(=O)NCc3ccc4c(c3)OCO4)C2)n1", + "COC(=O)c1ccc(C(=O)NCc2nn(CCN3CCCC3)c(=O)c3ccccc23)cc1", + "COC(=O)c1ccc2c(=O)n(CCc3ccccc3)c(N3CCC(C(N)=O)CC3)nc2c1", + "COCCOC(=O)c1c(N)n(CCc2ccc(OC)c(OC)c2)c2nc3ccccc3nc12", + "Cc1cccc(C)c1N(CC(=O)Nc1ccc(-c2ncon2)cc1)C(=O)C1CCS(=O)(=O)CC1", + "CCOC(=O)N1CCN(C(=O)C2C3C=C[C@]4(CN(c5nc6cc(OC)ccc6s5)C(=O)C24)O3)CC1", + "Cc1c(C(=O)N2Cc3nn(C(C)(C)C)c(-n4cccc4)c3C2)cnn1-c1ccccc1", + "COc1ccc([C@H](C)Nc2nnc(-c3ccc(-n4cnc(C)c4)c(OC)n3)cc2C)cc1", + "COc1ccc(-c2cc3nc(C)cc(N4CCN(c5ccccn5)CC4)n3n2)cc1OC", + "Cc1ccc(-c2ccc3ncc4c(c3n2)n(C2CCN(C(=O)[C@H](C)O)CC2)c(=O)n4C)cn1", + "CCCc1nc(C(C)(C)O)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1", + "CC(C)(C)OC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NNc1ncnc2ccccc12", + "COc1cc(OC)cc(C(=O)NCCn2ncc3c(NCCc4ccccc4)ncnc32)c1", + "Cc1ccc(Nc2nc(C)cc(N3CCN(C(=O)Nc4ccc5c(c4)OCO5)CC3)n2)cc1", + "CCn1cnc(S(=O)(=O)N2CCCC(C(=O)Nc3ccc(-c4nc5ccccc5[nH]4)cc3)C2)c1", + "Cc1nc(-n2cccc2)sc1C(=O)N1CCN(CCn2ccnc2-c2ccccc2)CC1", + "COC(=O)c1cc(OC)cc(OC)c1C(=O)c1c(OC)cc2c(c1O)C1CCC(O)C(C)(O2)O1", + "COc1cc(-c2oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c(O)c3c(=O)c2OC)ccc1O", + "COc1ccc(-c2oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c(O)c3c(=O)c2OC)cc1O", + "COc1cc(OC)c(-c2coc3cc(OC4OC(CO)C(O)C(O)C4O)c(OC)c(O)c3c2=O)cc1O", + "COc1cc(-c2coc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c(O)c3c2=O)cc(O)c1OC", + "O=C(/C=C/c1ccc(O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O", + "COc1c(O)cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C", + "COc1c(O)cc2c(=O)c3c(O)cc(O)c(CC=C(C)C)c3oc2c1CC=C(C)C", + "COc1c(O)cc2oc3cc4c(c(O)c3c(=O)c2c1CC=C(C)C)CCC(C)(C)O4", + "COc1c(O)cc2oc3cc(O)c4c(c3c(=O)c2c1CC=C(C)C)OC(C)(C)CC4", + "COC(=O)c1cc(OC)cc(OC)c1C(=O)c1c(OC)cc2c(c1O)C1CCCC(C)(O2)O1", + "COc1ccc(CCNCc2ccc(OCc3ccc(Cl)nc3)c(OC)c2)cc1OC", + "CCN1C(=O)N(c2c(F)c(OC)cc(OC)c2F)Cc2cnc3[nH]c(CN4CCOCC4)cc3c21", + "CC1=C(C(=O)OCC2CCCO2)C(c2ccc(F)c(F)c2)C2=C(CC(C)(C)CC2=O)N1", + "CN1CCN(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3CCO)CC4)c2)CC1", + "CNC(=O)c1cn(C[C@H](F)CCc2ccc(NC(=O)Cc3cc(OC4CC(F)(F)C4)cc(C)n3)nn2)nn1", + "CN(C)C1(c2ccccc2)CCC2(CC1)OCCc1c2[nH]c2ccc(F)cc12", + "CC1(C)C(=O)N(CCN2CCC(C(=O)c3ccc(F)cc3)CC2)c2ccccc21", + "Cc1ccccc1C1(C(=O)NC2CCCN(c3ccccc3F)C2=O)CCOCC1", + "COc1cc(C(C)=O)ccc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1", + "O=C(CN1CCC(F)(CO)C1)NCc1cn(Cc2ccccc2)nc1-c1ccccc1", + "O=C(c1cnn(-c2cccc(F)c2)c1C1CCNCC1)N1CCN(c2ccccn2)CC1", + "O=C(C1CC1)N1CCN(C(=O)C(c2ccccc2)N2CCc3ccccc32)CC1", + "COc1ccc(CCC(=O)N(c2nccc3ccccc23)[C@@H]2CCCNC2)cc1", + "Cc1cccc(C(=O)Nc2c(C(=O)N3CCC(C)CC3)[nH]c3ccc(C)cc23)c1", + "Cc1ccc(C2C3C(=O)N(c4c(C)cc(C)cc4C)C(=O)C3N3CCCN23)cc1", + "Cc1ccc2cc(CCC(=O)NCCN3CCc4ccccc4C3)c(=O)[nH]c2c1", + "CC(C)(COCc1ccccc1)NC(=O)Nc1ccc(=O)n(Cc2ccccc2)c1", + "COc1ccc2[nH]cc(CCNC(=O)[C@H](C(C)C)N3Cc4ccccc4C3=O)c2c1", + "COc1ccc(C(=O)Nc2sc(C)c(C)c2C(c2ccccn2)N2CCOCC2)cc1", + "COc1ccc(OC)c(NC(=O)CSC2=NC3(CCCC3)N=C2c2ccc(C)cc2)c1", + "Cc1ccc(S(=O)(=O)N(CC(=O)NCCSc2ccccn2)c2cc(C)cc(C)c2)cc1", + "CCN(CC)Cc1ccc2cc(COC(=O)Nc3ccc(C(=O)NO)cc3)ccc2c1", + "CC(C)CCn1cnc2ccc(NC(=O)Cc3ccc4c(c3)OCCCO4)cc2c1=O", + "O=C(NCC(=O)N1CCc2ccccc2C1)[C@@H]1C[C@@H](O)CN1C(=O)OCc1ccccc1", + "C[C@@H](O)[C@H](NC(=O)c1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1)C(=O)NO", + "CCOc1ccccc1CNC(=O)C1CCN(S(=O)(=O)c2ccc3[nH]c(=O)ccc3c2)CC1", + "CCn1cc(C(=O)NC(C)C(=O)NC(C)CCc2ccco2)c(=O)c2cc3c(cc21)OCO3", + "CC(C)C(NC(=O)c1ccc(O)cc1)C(=O)N1CCCC1C(=O)Nc1c(O)cccc1C(=O)O", + "CC(C)Oc1ccc(S(=O)(=O)N2CCN(c3ccc(-c4ncco4)c(OCC(=O)O)c3)CC2)cc1", + "Cc1n[nH]c(C)c1CCC(=O)NC(Cc1ccccc1)c1nc2ccccc2n1C", + "CCNc1cc(C)nc(N2CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)n1", + "CCOC(=O)CCNc1cc(N2CCc3ccccc3CC2)nc(-c2ccccn2)n1", + "COCCOc1ccc2c(c1)ncn2-c1ccc2cccc(N3CCC(N)CC3)c2n1", + "COc1c2ccc(C(=O)N3CC(n4c(C(C)(C)C)nc5ccccc54)C3)cc2nn1C", + "CCN1CCN(c2nc3ccccc3nc2C(C#N)S(=O)(=O)c2cc(C)ccc2C)CC1", + "COc1ccc(C)c2sc(N(CCN(C)C)C(=O)c3cnn(-c4ccccc4)c3C)nc12", + "O=C(c1cc(-c2cccs2)[nH]n1)N1CCCN(C2CCN(Cc3ccccc3)C2=O)CC1", + "O=C(CCCCCCNC(=O)c1cnc(N(c2ccccc2)c2ccccc2)nc1)NO", + "COc1ccc(NC(=O)Nc2cccc(-c3ccc(N4CCCCC4)nn3)c2)c(OC)c1", + "COc1cc(OC)cc(C(=O)Nc2ccc(-c3ccc(N4CCN(C)CC4)nn3)cc2)c1", + "CCCc1nn(C)c2c(=O)nc(-c3cc(S(=O)(=O)Nc4ccc(C)cc4)ccc3OCC)[nH]c12", + "CCC(Sc1nc2nccnc2c(=O)n1Cc1ccc2c(c1)OCO2)C(=O)NC1CCCCC1", + "Cc1cccc(Nc2nc(N3CCN(Cc4ccccc4)CC3)nc3c2cnn3C)c1", + "Cc1ccc(Nc2nc(N3CCN(Cc4ccccc4)CC3)nc3c2cnn3C)cc1", + "COc1cccc(Nc2nc(N3CCN(c4ccccc4OC)CC3)nc3c2cnn3C)c1", + "Cc1ccc(C)c(-c2cc3c4nnc(CCC(=O)N5CCC(C(N)=O)CC5)n4ccn3n2)c1", + "Cc1nc(-c2cn3c(n2)-c2ccc(-c4cnn(C(C)(C)C(=O)O)c4)cc2OCC3)n(C(C)C)n1", + "COCCNc1cc(NC(=O)N2CCCc3cc(CN4CCOCC4=O)c(C=O)nc32)ncc1C#N", + "O=C(OC1C2CCC1C1CN(CCc3ccccc3)CC12)c1ccccc1", + "Cc1c(Cc2ccccc2)c(=O)oc2c(CN[C@@H](CC(C)C)C(=O)O)c(O)ccc12", + "O=C(CC1C(=O)Nc2ccccc21)OC[C@H]1O[C@@H](OCCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O", + "Fc1ccc2c(c1)Sc1ccc(Cl)cc1CC2N1CCN(CCC2OCCCO2)CC1", + "COc1ccc2c(c1)c(CN1CCC(C(=O)NCc3ccccc3Cl)CC1)cn2C", + "COc1cc(OC)c(NC(=O)Nc2ccc3nc(N4CCN(C)CC4)cc(C)c3c2)cc1Cl", + "CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2=CN1C(C)C(=O)O", + "COc1cc(C)c2c(Oc3cccc(C(F)(F)F)c3)c(OC)cc(NC(C)CCCN)c2n1", + "C[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@H](c2ccc(NC3CN(CCCF)C3)cn2)N1CC(F)(F)F", + "CN1CCN2c3c(cccc31)[C@@H]1CN(CCCC(=O)c3ccc(F)cc3)CC[C@@H]12", + "CC(NC(=O)C1CCN(Cc2cn(C)c3ccccc23)CC1)c1ccc(F)cc1", + "Cc1cc(C)nc(-n2nc(C)c(CC(=O)NC3(c4ccc(F)cc4)CCOCC3)c2C)n1", + "COc1cccc2c1C(C(=O)N1CCN(C(=O)Cc3ccccc3C)CC1)CC2", + "CCc1cc2c(cc1CC)CC(NC[C@H](O)c1ccc(O)c3[nH]c(=O)ccc13)C2", + "COc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1", + "CC(C)(C)c1cc(C(C)(C)C)c(NC(=O)c2c[nH]c3ccccc3c2=O)cc1O", + "CCN(CC)C(=O)c1ccc(C2=CC3(CCNCC3)Oc3cccc(O)c32)cc1", + "O=C(Nc1ccc(C(=O)OCC2CCCN3CCCCC23)cc1)c1ccccc1", + "COc1ccccc1C(=O)N1CCC(COc2ccccc2C(=O)NC2CC2)CC1", + "CC1CCN(C(=O)c2cc3c(s2)CCC(C(=O)Nc2ccc4c(c2)OCCO4)C3)CC1", + "CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCc2ccccc2N(CC(=O)O)C1=O", + "COc1ccc(-c2coc3cc(OCCN4CCN(C)CC4)ccc3c2=O)cc1OC", + "COCCn1ccc2c(OCC(=O)NC3CCc4cc(OC)c(OC)cc43)cccc21", + "Cc1cc(C)c(NC(=O)CN2CCN(c3ccnc4ccccc34)CC2)c(C)c1", + "CC(C)CC(C(=O)NCCCc1nc2ccccc2[nH]1)N1Cc2ccccc2C1=O", + "CCN(CC)CCn1c2ccccc2n2c(C(C)=O)c(-c3ccc(OC)cc3)nc12", + "CCN(CC)c1nc2cc(C(=O)NCC3CC3)ccc2c(=O)n1Cc1ccccc1", + "O=C(NC1CCCC1)N1CCN(Cc2nc3cc(-c4ccccc4)ccc3o2)CC1", + "Cc1ccc(NC(=O)Cn2nc(N3CCCCCC3)c3ccccc3c2=O)c(C)c1", + "O=C(NCCC1=CCCCC1)C1CCCN(c2ncnc3c2oc2ccccc23)C1", + "Cc1ccc(CNC(=O)c2ccc(-n3ccnc3SCC(=O)NC(C)(C)C)cc2)cc1", + "CC(C)c1ccc(C(=O)NC(Cc2ccccc2)c2nnc(N3CCSCC3)o2)cc1", + "O=C(Cc1ccc(-n2c(=O)[nH]c3ccsc3c2=O)cc1)N1CCC(N2CCCCC2)CC1", + "Cc1ccc(C)c2sc(N3CCN(C(=O)c4ccc(S(=O)(=O)N5CCCC5)cc4)CC3)nc12", + "COc1cccc(C(=O)Nc2ccc(OCCN3CCOCC3)c(-c3ccnn3C)c2)c1", + "COc1ccc2c(c1)C[C@H](C(=O)Nc1ccc(-c3cn[nH]c3)cc1OCCN(C)C)CO2", + "CC(=O)Nc1cccc(NC(=O)C2CCC(C(=O)Nc3cccc(NC(C)=O)c3)CC2)c1", + "COc1ccc(N2CC(NC(=O)NCCn3c(C)cc4ccccc43)CC2=O)cc1OC", + "CC(C)CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4nccnc34)cc2)CC1", + "O=C(O)[C@H](Cc1ccccc1)NC(=O)N1CCN(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)CC1", + "CN1CCN(c2ncc(Sc3cccc(NC(=O)CN)c3)c(OCc3ccccc3)n2)CC1", + "O=c1ccc2ncc(=O)n3c2n1C[C@H]3CN1CCC(NCc2cc3c(cn2)OCCC3)CC1", + "Cc1cc2cc(Oc3ccnc(Nc4cccc(CS(=O)(=O)NCCN(C)C)c4)n3)ccc2[nH]1", + "COC(=O)C1(O)C(OC(C)=O)CCC2C3(CC(c4ccoc4)OC3=O)C(C)=CCC21C(=O)OC", + "C/C=C(\\C)C(=O)OC1C[C@@]2(COC(C)=O)O[C@H]2/C=C\\[C@@]2(C)O[C@@H]2[C@H]2OC(=O)C(COC(C)=O)=C12", + "O=C(/C=C/c1ccccc1)OC[C@]12O[C@H]1[C@@H](O)[C@@H]1C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]12", + "O=C(/C=C/c1ccc(O)cc1)OC[C@]12O[C@H]1[C@@H](O)[C@@H]1C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]12", + "CCC/C=C1\\OC(=O)C2=C1CC[C@H]1[C@H]3C=C4C(=O)O/C(=C\\CCC)[C@@]4(CC3)[C@@H]21", + "C=CC(C)(C)c1cc2c(O)c3c(c(C(C)(C)C=C)c2oc1=O)OC(C)(C)C=C3", + "COc1ccc(/C=C/C(=O)c2c(OC)cc(OC)c(CC=C(C)C)c2OC)cc1", + "Cc1ccc(CNC(=O)N2CCC[C@]3(CCN(Cc4ccc(Cl)c(Cl)c4)C3)C2)cc1", + "CC(C)(Cc1c[nH]c2ccc(Cl)cc12)NCCOc1ccccc1OCC1CC1", + "CC(C)NC(=O)c1ccccc1OCC1CCN(C(=O)Cc2ccccc2Cl)CC1", + "CNC(=O)COc1cc2cc(Nc3nc(N4C[C@H](C)C[C@H](C)C4)ncc3Cl)ccc2n(C)c1=O", + "CN1CCN(CCCNc2ncc(Cl)c(-c3cc4c(C(=O)NC5CC5)cccc4s3)n2)CC1", + "COc1cc(C(C)O)ccc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1", + "COc1cc(C(=O)N2CCCC(C)(C(=O)NCc3ccc(F)cc3)C2)cc(OC)c1OC", + "CCC(CC)N1CCN(Cc2nc3ccccc3c(=O)n2-c2ccc(F)cc2)CC1", + "COc1ccc(NC(=O)N2CCCN(C3CCN(Cc4ccc(F)cc4)C3=O)CC2)cc1", + "CC(C)(C)Cn1c(N)nc2ccc(-c3[nH]c(C(C)(C)C)nc3-c3ccc(F)cc3)nc21", + "COc1ccc(-c2ncnc(N3CCN(Cc4c5c(nn4C)CCCC5)CC3)c2F)cc1", + "CC1CCN(c2ccc(-c3noc(CN4CCN(c5ccccc5F)CC4)n3)cn2)CC1", + "COc1ccc(OC)c(NC(=O)N2CCc3cn(CC(C)C)c4cccc(c34)C2)c1", + "CCCCOc1ccc(CNC(=O)C2CCN(C(=O)c3cc4ccsc4[nH]3)CC2)cc1", + "COc1ccc(C2CC(c3cccc(NS(C)(=O)=O)c3)=NN2C(=O)C2CCCCC2)cc1", + "COc1cccc(CNC(=O)C2(C)CCCN(C(=O)Nc3ccc4c(c3)OCCO4)C2)c1", + "COc1cc(CS(=O)(=O)c2nc3ccccc3n2CC(=O)N2CC(C)OC(C)C2)cc(OC)c1", + "CC1CCN(C(CNC(=O)c2ccccc2Cn2cncn2)c2ccccc2)CC1", + "O=C(NCc1cccc(Cn2cnc3ccccc32)c1)NC1CCN2CCCC2C1", + "Cc1nn(C)cc1CN1CCC(c2ccc(C(=O)Nc3ccccc3N)cc2)CC1", + "Cc1nc2cc(NC(=O)CCc3c[nH]c4ccccc34)ccc2n1CCCN(C)C", + "Cc1ccc(-c2cc3c(N4CCCC(C(=O)NCC5CC5)C4)nccn3n2)c(C)c1", + "O=C(Cn1cccc1-c1nnc(-c2ccccc2)o1)N1CCN(C2CCCCC2)CC1", + "CC(C)(C)c1ccc2nnc(C3CCN(C(=O)C4COc5ccccc5C4)CC3)n2n1", + "Cn1c(=O)n(C)c2nc(NC(=O)CCC(=O)N3CCC(C)(c4ccccc4)CC3)ccc21", + "Cc1nn(C(C)(C)C)c2nc(C(C)C)cc(C(=O)Nc3ccc4c(c3)OCC(=O)N4C)c12", + "CCc1ccc2occ(C(=O)NC3CCCN(c4cc(N5CCOCC5)ncn4)C3)c2c1", + "CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)[C@H](C(=O)O)C(C)C", + "CC(C)(O)c1cc(Nc2cc(Oc3cn(C4CC4)nc3C3CCOCC3)ccn2)ccn1", + "O=C(Nc1ccccc1)Nc1ccc(NC(=O)N2CCCC(C(=O)NCC3CC3)C2)cc1", + "Cc1cccc(N2CCN(C(=O)C3CCN(S(=O)(=O)c4cccc5nsnc45)CC3)CC2)c1C", + "COc1cccc(NC(=O)N(Cc2nnc3n2CCCCC3)c2ccc(OC)c(OC)c2)c1", + "COc1ccc(CCNC(=O)Cn2c(-n3nc(C)cc3C)nc3c(c2=O)CCC3)cc1OC", + "CCOC(=O)c1ccc(NC(=O)CSc2cc(N3CCC(C(=O)NC4CC4)CC3)ncn2)cc1", + "CCOc1ccc(NS(=O)(=O)c2cc(C(=O)N3CCN(c4cccc(C)c4)C(C)C3)n[nH]2)cc1", + "CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N1CCC(C(=O)N2CCn3c2nc2ccccc23)CC1", + "CN1CCC(NC(=O)C2CCN(c3nc4ccc(-c5ccccc5)nc4s3)CC2)CC1", + "CCN(CC)c1ccc(-c2nc3cc(C(=O)NC)ccc3n2Cc2ccn(CC)n2)cn1", + "COC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(C(=O)OC)CC4)c3n2)cc1", + "C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3cccnc3)=CC[C@@H]12", + "CN(CC#CCC(O)(c1ccccc1)C1CCCC1)Cc1ccccc1", + "Cc1cc2c(cc1C1(c3ccc(C(=O)O)cn3)CC1)C(C)(C)CCC2(C)C", + "CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2Cc1ccccc1", + "COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2", + "CCOC(=O)[C@H](C)C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)CCC(=O)O", + "CCOC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)[C@@H](N)Cc1ccc(N(CCCl)CCCl)cc1", + "CN1CCN(Cc2ccc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)N(C)C)n3)cc2)CC1", + "CN1CCc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)N(C)C)CC[C@@H]3NC(=O)C(=O)Nc3ccc(Cl)cn3)sc2C1", + "CC(C)(C)C(NC1=NC(=S)N(CC#N)C12CCCCC2)C(Oc1ccc(Cl)cc1)n1cncn1", + "CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1", + "FC(F)(F)c1ccc(OC2CCN(C3CCN(CCOc4ccccc4)CC3)CC2)nc1", + "Cc1cc(Nc2ncc(F)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n2)ccc1N1CCN(C)CC1", + "CCN1CC(CCN2CCOCC2)C(c2ccccc2)(c2ccccc2)C1=O", + "CC(=O)c1ccc2c(c1)N(CCCN1CCC(CCO)CC1)c1ccccc1S2", + "Cc1cc(C)cc(C(=O)N(NC(=O)c2ccc3c(c2C)CCCO3)C(C)(C)C)c1", + "CCOc1ccc(C(CNC(=O)CC(C)C)c2c[nH]c3ccccc23)cc1OC", + "CC(C)(C)c1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCCc2c[nH]c3ccccc23)cc1", + "COC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)c1ccc(OC)cc1", + "COc1ccccc1C1(CNC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)CCOCC1", + "COc1ccc(C2c3cc(OC)c(OC)cc3CCN2C(=O)N[C@@H](CCSC)C(=O)O)cc1", + "Cc1ccc(N=C(C(=Nc2ccc(C)cc2)N2CCOCC2)N2CCOCC2)cc1", + "Cc1ccc2[nH]cc(CCNC(=O)C3CCCN(C(=O)c4[nH]c(C)cc4C)C3)c2c1", + "CCCCN(CCCNc1nc(C(=O)OCC)nc2ccccc12)c1ccccc1", + "O=C(Nc1ccc(SCCCC(=O)N2CCC(Cc3ccccc3)CC2)nn1)C1CC1", + "O=C(c1cc2c(s1)CCC(C(=O)N1CCN(c3ccccn3)CC1)C2)N1CCCCC1", + "CC(=O)Nc1cn[nH]c1C1CCCN(C(=O)Cc2coc3cc(C)c(C(C)C)cc23)C1", + "Cc1cc(O)cc(=O)n1CCCC(=O)N1CCCC1c1nc2ccccc2n1C(C)C", + "CCCCc1nc(N2CCN(C(=O)c3ccco3)CC2)c(C#N)c2c1COC(C)(C)C2", + "CCOC(=O)CC1(NC(=O)N2CCc3c([nH]c(-c4ccccc4)nc3=O)C2)CCCCC1", + "CCCC(NC(=O)Cc1ccc(OCC)c(OCC)c1)C(=O)Nc1nc2ccccc2[nH]1", + "CCN(CC)S(=O)(=O)c1ccc(-n2cnc(C(=O)Nc3cc(C(C)(C)C)ccc3O)c2)cc1", + "CCOC(=O)c1ccccc1NC(=O)CSc1nc(=O)n(CCN2CCOCC2)c2c1CCC2", + "Cn1c(N2CCN(c3nc(C(C)(C)C)nc4c3CCC4)CC2)nc2ccccc2c1=O", + "C=CC(=O)Nc1cccc(Nc2cc(N3CCCC[C@H]3CCO)nc3c(CC)cnn23)c1", + "CCC[C@H](Nc1nc(-c2ccc(NC(=O)NCC)c(OC)c2)ncc1C)c1cccnc1", + "CN1CCN(c2nc(-c3ccc(C(=O)NC4(C(=O)NCC#N)CCCCC4)cc3)cs2)CC1", + "CC1CC(=O)[C@]2(O)C(C(=O)OCCc3ccc(O)cc3)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12", + "CC1CC(=O)[C@]2(O)C(C(=O)OCCc3ccc(O)c(O)c3)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12", + "COc1cc2ccc(=O)oc2cc1O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](OC(C)=O)[C@H]1O", + "C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CCOC(=O)c1cc(O)c(O)c(O)c1", + "COc1cc2ccc(=O)oc2cc1O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1OC(C)=O", + "CC1=CCC2C(C)(C)C(O)CCC2(C)C1COc1ccc2ccc(=O)oc2c1", + "C=C1CC[C@@H]2C(C)(C)[C@H](O)CC[C@@]2(C)[C@@H]1COc1ccc2ccc(=O)oc2c1", + "C=C1CC[C@@H]2C(C)(C)[C@@H](O)CC[C@@]2(C)[C@H]1COc1ccc2ccc(=O)oc2c1", + "COc1ccccc1C1C2=C(CC(C)(C)CC2=O)OC2(O)CC(C)(C)CC(=O)C12", + "COC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@@]23O[C@@H]2C[C@@]2(C)[C@@H](CC[C@@]24CCC(=O)O4)[C@H]13", + "CCC(C)/C=C(C)/C=C/C1=CC2=CC(=O)C3(C)OC(C)(O)C(C(=O)OC)C3C2=CO1", + "CC(=O)OC[C@@]12C(=O)C[C@@H](C)[C@]3(C[C@@H](c4ccoc4)O[C@H]3OC(C)=O)[C@H]1CCC[C@]21CO1", + "COc1cc([C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC", + "C[C@@H]1CN(c2ncc(Cl)c(Nc3ccc4c(c3)n(CCC(C)(C)O)c(=O)n4C)n2)C[C@H](C)C1(F)F", + "CCOC(=O)O[C@]1(C(=O)OCCl)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C", + "CC(C)(C)c1ccc(S(=O)(=O)N(C[C@H](O)[C@@H](N)c2ccc(OC(F)(F)F)cc2)C2CCC2)cc1", + "CN(C)CCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1", + "CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1", + "CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C", + "CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1", + "CCN(CC)C(=O)c1ccc(CNC(=O)N2CC(C)(C)C2c2ccccc2)cc1", + "CN(C)C(=O)c1cc2c(s1)CCC(C(=O)NC1CCN(Cc3ccccc3)CC1)C2", + "CC(C)c1cc(C(=O)N2Cc3ccc(CN4CCN(C)CC4)cc3C2)c(O)cc1O", + "CC[C@@H](C)[C@H](NC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)C(=O)O", + "COc1ccc(CCNC(=O)C2CCN(CC(=O)Nc3ccc(C)cc3)CC2)cc1", + "COc1cccc(CNC(=O)C2(C)CCCN(C(=O)Nc3cc(OC)cc(OC)c3)C2)c1", + "O=C(NCC1CC1)c1cc(N2CC[C@H](O)C2)nc(N2CCC[C@@H](c3ccccc3)C2)n1", + "CCN(CC)CC1CCCCN1CC(=O)N1c2ccccc2C(=O)Nc2cccnc21", + "CCN(C(=O)c1ccccc1OC)c1cc2c(cc1N1CCNC[C@H]1C)n(C)c(=O)n2C", + "CCOC(=O)N1CCC(NC(=O)c2ccnc(N3CCNC(c4ccccc4)C3)c2)CC1", + "CC1CCN(c2nc(C(=O)N3CCN(Cc4ccccc4)CC3)nc3c2cnn3C)CC1", + "C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3cccnc3)=CC[C@@H]12", + "Cc1ccc(C(=O)Oc2ccc(C(CN(C)C)C3(O)CCCCC3)cc2)cc1", + "CCc1ccc(CN(C(=O)c2ccc(C(C)(C)C)cc2)C2CCS(=O)(=O)C2)cc1", + "CCCCCCOC(=O)c1ccccc1C(=O)c1ccc(N(CC)CC)cc1O", + "CCOc1ccc(/C=C2\\NCCc3cc(OCC)c(OCC)cc32)cc1OCC", + "COc1cccc(CCc2ccccc2OCC(CN(C)C)OC(=O)CCC(=O)O)c1", + "C=C1CC23C[C@H]4[C@@H]5[C@@]6(C)C[C@H](OC(C)=O)C[C@]57C(N4C6)[C@@]2(O)[C@H](OC(C)=O)[C@H]1[C@@H](O)[C@H]37", + "Cc1ccc(Cl)cc1N1CCN(C(=O)CCc2ccc(S(=O)(=O)NCC(C)C)cc2)CC1", + "CC(C)N1CCN(CC#CCOC2CCN(c3ncnc4ccc(Cl)cc34)CC2)CC1", + "CC(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)C[C@H]3O)CC1)c1ccc(Cl)cc1", + "CCOC(CN1CCN(CC(C)C(=O)c2ccccc2)CC1)c1ccccc1", + "O=C(NCCC1=CCCCC1)c1cccc(C(=O)NCCC2=CCCCC2)c1", + "Cc1ccc(S(=O)(=O)N(CC(=O)NC2CCCCCC2)Cc2cccc(C)c2)cc1", + "C/C=C(\\NC(=O)c1cccc(NC=O)c1O)C(=O)OC(C)C(OC(=O)C(C)CC)C(CC)C(=O)O", + "O=C(CCc1c[nH]c2ccccc12)N1CCCN(C2CCN(CC3CC3)C2=O)CC1", + "CC(=O)N1CCC(Nc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ncn2)CC1", + "CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CCN(C2COC2)C3)cc1", + "COc1cc(OC2CCN(C)CC2)ccc1Nc1ncc2c(n1)n(C1CCCC1)c(=O)n2C", + "CC1NC(=O)CNC(=O)C(C(C)C)NC(=O)C(C)NC(=O)C(Cc2c[nH]c3ccccc23)NC1=O", + "CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC1=O", + "CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C", + "C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)C[C@H]3O[C@]132", + "COc1cc2c(c(OC)c1OC)-c1c(cc(OC)c(OC)c1OC)C[C@H](C)[C@H](C)C2", + "CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1", + "C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2C(=O)[C@@H](O)[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O", + "C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2C(=O)[C@H](O)[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O", + "COCC(Cc1ccc(OC)c(OC)c1)C(COC)Cc1cc(OC)c2c(c1)OCO2", + "COc1cc2c(c(OC)c1OC)-c1c(cc(OC)c(OC)c1OC)C[C@](C)(O)[C@@H](C)C2", + "COc1cc(C2OC(c3cc(OC)c(OC)c(OC)c3)C(C)C2C)cc(OC)c1OC", + "COC[C@@H](Cc1ccc(OC)c(OC)c1)[C@@H](COC)Cc1cc(OC)c2c(c1)OCO2", + "C=CCC1=CC2(OC)C(=O)C(OC)(OC)C1C1C(OC)(OC)C(=O)C(OC)=CC12CC=C", + "C=CCC12C=C(OC)C(=O)C(OC)(OC)[C@H]1[C@H]1C(/C=C/C)=C[C@]2(OC)C(=O)C1(OC)OC", + "OCc1cc([C@@H](O)CNCCCCCCOCCOCc2c(Cl)cccc2Cl)ccc1O", + "CCO[C@@H]1OC(=O)C[C@@H]1NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1ccc(N)c(Cl)c1)C(C)(C)C", + "C#Cc1ccc(C(=O)N2CCC3(NC(=O)C(CCCC)C(C)C)CCCC23)nc1", + "CCc1ccc(CNC(=O)CC2CCN(C(=O)c3[nH]c(C)c(C)c3C)CC2)cc1", + "CCCCCn1c(SCC(=O)C(C)(C)C)nc2cc(C(=O)N3CCCC3)ccc2c1=O", + "COc1ccccc1OCC(O)CN1CCN(CC(=O)Nc2c(C)cccc2C)CC1", + "CC1Oc2ccccc2OC1C(=O)N1CCC(OCC#CCN2CCN(C)CC2)CC1", + "COc1ccccc1OCCN1CCN(C(=O)CC2(n3cccc3)CCOCC2)CC1", + "Cc1ccc(-c2ccc(N3CCCC(C(=O)NCCCN4CCOCC4)C3)nn2)cc1", + "Cc1cc(C)nc(N2CCCC(C(=O)Nc3ccccc3OCCN3CCOCC3)C2)n1", + "Cc1cc(N2CCN([C@H]3C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C3)CC2)n(-c2ccccc2)n1", + "Cc1cc(C)c(CNC(=O)C2CCN(c3cnc(N4CCSCC4)nc3)CC2)c(C)c1", + "CCN(CC)CCOC(=O)C(Cc1cccc2ccccc12)CC1CCCO1", + "CC(C)CNC(=O)/C=C/C=C/CCCCCC/C=C/c1ccc2c(c1)OCO2", + "CC(C)(C)Oc1cc(CCC(C)(C)N2Cc3ccc(S(C)(=O)=O)cc3C2)ccc1O", + "Nc1nc(OCc2cc(Br)cs2)c2ncn(CCCCCCCCO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2n1", + "CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@@](C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)(C(C)C)C1", + "N[C@H]1CCCCNc2nc(ncc2C(=O)NCc2ccc(F)cc2)NCCCCCCNC1=O", + "CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1", + "O=C(c1ccc(OCC2CCCCC2)cc1)N1CC2(CCNCC2)[C@H]2COC[C@H]21", + "CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@H]2CCCC[C@@H]21", + "Cc1nn(-c2ccccc2)c(C)c1S(=O)(=O)N1CCC(C(=O)NC2CCCCCC2)CC1", + "CCC1=C(C)CN(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCC(C)CC3)cc2)C1=O", + "CC1CCN(Cc2csc(N3CCN(C(=O)CCCc4ccccc4)CC3)n2)CC1", + "Cc1ccc(C)c(CN2CCN(c3nc4c(c(=O)[nH]c(=O)n4C)n3CCC(C)C)CC2)c1", + "CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)Nc1ccc2c(C)cc(=O)oc2c1", + "CC(C)c1ccc(-c2cn3nc(N4CCC(CN5CCN(C)CC5)CC4)sc3n2)cc1", + "C/C(=C(/CCO)SS/C(CCO)=C(\\C)N(C=O)Cc1cnc(C)nc1N)N(C=O)Cc1cnc(C)nc1N", + "C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O", + "CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C", + "C[C@]12CC[C@H](O)C[C@@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O", + "C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2[C@H](O)C[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O", + "C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@@H](O)CC[C@@]43CO)[C@@]1(O)CC[C@@H]2c1ccc(=O)oc1", + "COC[C@@H](Cc1ccc(OC)c(OC)c1)[C@@H](COC)Cc1ccc(OC)c(OC)c1", + "CCOc1ccc(C2(CNC(=O)c3c(C)nn(C(C)(C)C)c3C)CCOCC2)cc1", + "CCOCCCNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C1CCC(C)CC1", + "CC1(C)CC(=O)C(C(=S)Nc2ccccc2)=C(NC2CC(C)(C)NC(C)(C)C2)C1", + "CCCN1CCN(c2ncc3c(n2)CCN(Cc2ccc(OC(C)C)cc2)C3)CC1", + "CC(C)Cn1c(=O)[nH]c(=O)c2c(C(=O)N3CCCC34CCN(C)CC4)cc(C(C)C)nc21", + "CC(C)CN(C(=O)C1CN(Cc2nc3ccccc3c(=O)[nH]2)CCO1)C1CCN(C)CC1", + "CCCN1CCN(c2ncc3c(n2)CCN(Cc2ccc(OC)c(OC)c2OC)C3)CC1", + "CCN1CCCC1CNC(=O)C1CCN(Cc2nc(-c3ccc(OC)c(OC)c3)no2)CC1", + "CCOC(=O)CN[C@@H](C(=O)N1CC[C@H]1C(=O)NCc1ccc(C(N)=NO)cc1)C1CCCCC1", + "CCN(CC)CCCC(C)Nc1nc(C)cc(Nc2ccc3nc(C)cc(N)c3c2)n1", + "OC(COCCC12CC3CC(CC(C3)C1)C2)CN1CCc2ccccc2C1", + "CCOC(=O)c1c(NC(=O)CN2CC3(C)CC2CC(C)(C)C3)sc2c1CCC(C)C2", + "Cc1cc(C)c(C)c(S(=O)(=O)NCCN(CCO)S(=O)(=O)c2c(C)c(C)cc(C)c2C)c1C", + "CCN1CCN(C(=O)CC2CCN(C(=O)C3(c4cccnc4)CCCC3)CC2)CC1", + "CCCN(CCC)Cc1ccc(CNC(=O)C2CCCN(c3nnc(N4CCCC4=O)s3)C2)o1", + "CCNCCN(CC)c1nc(Nc2ccc3ncoc3c2)nc(N[C@@H](C)C2CCCCC2)n1", + "CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21", + "CN1CCN(C2CCC(NC(=O)C3CCC(c4ccccc4)CC3)CC2)CC1", + "CCOC(=O)C1CCC(CNC(=O)NC2CCN(c3ncnc4c3CCCC4)CC2)CC1", + "CC1=CC2/C=C(\\C)CCC(O)C(O)C(O)CC(=O)C23C(=O)NC(CC(C)C)C3C1C", + "CCCCCCCCC(=O)N[C@H](CN1CCCC1)[C@H](O)c1ccc2c(c1)OCCO2", + "COc1cc2c(cc1OC)[C@H]1C[C@@H](OC(=O)[C@@H](N)C(C)C)[C@H](CC(C)C)CN1CC2", + "COC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)c1ccc(C(C)(C)C)cc1", + "CN1CCN(Cc2c3c(c(CN4CCN(C)CC4)c4c2CCC4)CCC3)CC1", + "CC1=CC(=O)CC(C)(C)C1/C=C/C(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@](O)(CO)[C@H]1O", + "CC1=CC(=O)CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O", + "CCN1CC2(COC)CCC(OC)C34C5CC6C(OC)CC(O)(C(CC23)C14)C5C6O", + "CCN1CC2(COC)CCC(O)C34C5CC6C(O)C5C(O)(C(O)C6OC)C(C(OC)C23)C14", + "CC1=CC(=O)CC(C)(C)C1CCC(C)O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O", + "CCCCCCCCCCCCCCCC(=O)NCc1cccc(OC)c1", + "CCCCCCCCCCCCCCCC(=O)NCc1ccc(O)c(OC)c1", + "CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCCCCCNCCCCN", + "OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O", + "CCOP(=O)(OCC)C(=Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)P(=O)(OCC)OCC", + "CCCCC/C=C/C(CCCCCCC/C=C/C=C/C(=O)NCC(C)C)OO", + "CC1=C(CCCCCCCCCCCCCCCO)C(C)(C)CCC1=O", + "O=C(O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2F)=NC3)cc1", + "CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cc(C(=O)O)ccc21", + "CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2ccc(C(=O)O)cc21", + "O=C(N/N=C/c1ccc(Sc2nc3ccccc3c(=O)n2-c2ccccc2)o1)c1ccncc1", + "Cn1c(=O)[nH]c(=O)c2c(C3C(=O)Nc4ccccc43)c(-c3ccc4ccccc4c3)[nH]c21", + "O=C(c1cnn2cc(Br)ccc12)N1CCN(C(=O)c2ccc(Br)cc2)[C@@H](c2ccc(Cl)cc2)C1", + "CCOc1ccn(-c2ccc(F)cc2)c(=O)c1C(=O)Nc1ccc(Oc2ccnc(N)c2Cl)c(F)c1", + "O=C(Cc1ccc(F)cc1)Nc1c(C(=O)Nc2ccc3c(c2)OCCO3)oc2ccccc12", + "Cc1cc(-c2ncc(CNC(=O)c3ccc4c(c3)[nH]c3ccccc34)cc2F)ccn1", + "COc1ccc(C2=NN(C(=O)c3ccccc3F)C(c3ccc4nccnc4c3)C2)cc1", + "O=C(Nc1cccc2cccnc12)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3C2)cc1", + "O=C1c2[nH]nc(-c3ccccc3O)c2C(c2ccc(O)cc2)N1Cc1ccc2c(c1)OCO2", + "CCC(Sc1nnc2c(n1)[nH]c1ccccc12)C(=O)N1c2ccccc2Sc2ccccc21", + "O=C(Oc1c(-c2ccccc2)c(=O)n2c3c(cccc13)CCC2)c1ccccc1", + "O=c1cc(N2CCOCC2)oc2c(-c3cccc4c3sc3ccccc34)cccc12", + "Cn1c(SCC(=O)N2N=C(c3ccc(F)cc3)CC2c2ccc(F)cc2)nnc1-c1ccncc1", + "CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3F)cc2)cc1", + "COc1ccc(OC)c(-c2cc(C(=O)N/N=C/c3ccc(F)cc3)c3ccccc3n2)c1", + "N#Cc1c(-c2ccc(F)cc2)cc(-c2ccccc2)nc1SCC(=O)N1CCCC1C(=O)O", + "O=C(NCCn1ncc2c(=O)n(Cc3ccc(F)cc3)cnc21)c1cccc2ccccc12", + "Cn1cc(-c2ccc3c(Nc4cccc(NC(=O)Nc5cccc(F)c5)c4)ncnc3c2)cn1", + "COc1cc(C(=O)Nc2ccc3oc(-c4ccccc4F)cc(=O)c3c2)cc(OC)c1OC", + "CN(C)C(=O)OC1=C(c2cccc3ccccc23)Oc2ccccc2-n2cccc21", + "O=C(Nc1ccccc1-c1ccccc1)c1c(O)c2cccc3c2n(c1=O)CCC3", + "COc1ccc(OC)c(C2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)c1", + "Cn1cc(-c2ccncc2)c(-c2ccc(OCc3ccc4ccccc4n3)cc2)n1", + "Cc1ncc(NC(=O)NC2c3ccccc3-c3ccccc32)c(-c2ccccc2)n1", + "O=C(NCCc1c[nH]c2ccccc12)c1cc(-c2ccncc2)nc2ccccc12", + "O=C(NCCc1c[nH]c2ccccc12)c1cc(-c2ccccn2)nc2ccccc12", + "O=C(NCCc1c[nH]c2ccccc12)c1cc(-c2cccnc2)nc2ccccc12", + "O=C(CSc1nc2c(c(=O)n1-c1ccccc1)SCC2)Nc1ccc(-c2ccccc2)cn1", + "COc1ccc(OC)c(C2C(C#N)=C(N)Oc3n[nH]c(-c4ccc5ccccc5c4)c32)c1", + "CCOC(=O)c1cccc(NC(=O)c2cnc(-c3ccccc3)nc2-c2ccncc2)c1", + "CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nc(=O)o[nH]2)cc1", + "Cc1c(C)n(Cc2cccnc2)c2ncn3nc(-c4cc5ccccc5cc4O)nc3c12", + "Cn1cc(/C=N/NC(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)c2ccccc21", + "COc1cc(C2Oc3ccc(-c4cc(=O)c5c(O)cc(O)cc5o4)cc3OC2CO)ccc1O", + "O=C(c1ccc(Cl)cc1)N1CCN(c2ccc(-c3ccc4ccccc4c3)nn2)CC1", + "O=C(c1ccc(-c2cccc(Cl)c2)cc1)N1CC(n2cc(COc3ccccc3)nn2)C1", + "CC(C)(O)c1ccccc1-c1ccc2nc(/C=C/c3ccc(C(F)(F)F)cc3)[nH]c2c1", + "O=C(NCC1(c2nc(-c3ccccc3)cs2)CCOCC1)c1cccc(-c2noc(C(F)(F)F)n2)c1", + "COc1ccc(-c2cc3c4nnc(CCC(=O)NCc5ccccc5C(F)(F)F)n4ccn3n2)cc1", + "COc1cccc([C@@H](Oc2ccc3c(cnn3-c3ccc(F)cc3)c2)[C@H](C)NC(=O)C(F)(F)F)c1", + "O=C(COc1cccc2c1CCN(Cc1ccc(F)cc1)C2=O)Nc1ccc2c(c1)OCO2", + "CCOc1ccc(NC(=O)c2cnn(-c3ccccc3)c2NC(=O)c2ccccc2F)cc1", + "COc1cccc(C(=O)N/N=C(/c2ccccc2F)c2c(C)[nH]n(-c3ccccc3)c2=O)c1", + "COc1ccccc1-n1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)c1ccccc1", + "CCOC(=O)c1ccccc1NC(=O)Cn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2ncccc21", + "Nc1ncc(-c2cnn(CCO)c2)c2scc(-c3ccc(NC(=O)Nc4cccc(F)c4)cc3)c12", + "Cc1cc(-c2ccc(CC(=O)Nc3ccc(-c4cccnc4)cc3)cc2)ccn1", + "CCOc1nc2cccc(C(=O)OC)c2n1Cc1ccc(-c2ccccc2C#N)cc1", + "COc1ccc(CCn2c(-c3cccs3)nc3c(c(=O)c4ccccc4n3C)c2=O)cc1", + "CC1Oc2ccc(NC(=O)c3cccc(NC(=O)C4Cc5ccccc5O4)c3)cc2NC1=O", + "Cc1nc2ccc(NC(=O)C(C)Oc3ccc4c(c3)OCO4)cc2c(=O)n1-c1ccccc1", + "c1ccc(Cc2nn[nH]n2)c(COc2ccc(OCc3ccc4ccccc4n3)cc2)c1", + "Cc1c(C(=O)NCCc2ccccc2)nnn1-c1ccc2noc(-c3ccccc3)c2c1", + "Cn1ccnc1C(NC(=O)c1cnc2sc(Cc3ccccc3)cn2c1=O)c1ccccc1", + "Cc1cc(NC(=O)C2c3ccccc3Oc3ccccc32)n(-c2nc(=O)c3c([nH]2)CCC3)n1", + "Cn1cc(-c2cnc3ccc4ccc(CS(=O)(=O)NCc5ccccn5)cc4c(=O)c3c2)cn1", + "COc1ccccc1C(=O)NC(c1ccccc1)c1c(O)ccc2ccccc12", + "Cc1nc(F)ccc1-c1cc(Cn2ccn(C)c2=N)cc(C(=O)NCc2ccc(Cl)c(Cl)c2)c1", + "Cc1ccn(-c2cc(Cl)ccc2[C@@H](Oc2cc(-c3ccc(C[C@H](N)C(=O)O)cc3)nc(N)n2)C(F)(F)F)n1", + "Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)Nc1ccc(O)cc1)c1nnc(C)n1-2", + "COc1ccc(CCn2c(=O)c3ncccc3n(Cc3cccc(C(F)(F)F)c3)c2=O)cc1OC", + "CCn1cc(-c2ccc3c(c2)CCN3C(=O)Cc2cccc(OC(F)(F)F)c2)c2c(N)ncnc21", + "Cc1c(-c2ccnn2C)cc(C(=O)NCc2ccc(S(C)(=O)=O)cn2)c(=O)n1-c1cccc(C(F)(F)F)c1", + "CN(c1ccc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1)c1ccnc(Nc2cccc(S(N)(=O)=O)c2)n1", + "C/C(=N\\NC(=O)C1CC1c1ccccc1)c1cccc(NC(=O)c2ccccc2F)c1", + "Cc1c(CC(=O)N(C)C2CCS(=O)(=O)C2)c(=O)oc2cc3occ(-c4ccc(F)cc4)c3cc12", + "O=C(C(c1ccccc1)c1ccccc1)N1CCc2[nH]c3ccccc3c2C1", + "O=C(NCCCc1ccccc1)c1cccc(-c2cc(O)c3ncccc3c2)c1", + "CC[C@H](NC(=O)c1c(O)c(-c2ccccc2)nc2ccccc12)c1ccccc1", + "O=C(O)c1ccc(-c2c[nH]c3ncc(-c4ccccc4)cc23)cc1C1CCCC1", + "O=C(COc1ccc2c3c(c(=O)oc2c1)CCC3)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O", + "O=C(NCCc1csc(-c2ccccc2)n1)C(c1ccccc1)c1ccccc1", + "O=C(Cn1ccc2ccccc21)NC(Cc1ccccc1)c1nc2ccccc2[nH]1", + "COc1ccccc1C1C(C(=O)Nc2ccccc2)=C(C)Nc2nc3ccccc3n21", + "COc1cc(CNC(=O)c2cnc(-c3ccccc3)nc2-c2ccncc2)cc(OC)c1", + "Cc1ccc(-n2[nH]c(C)c(N=Nc3cccc(-c4cccc(C(=O)O)c4)c3O)c2=O)cc1C", + "COc1ccc(-c2ncc(C(=O)Nc3ccc(OC)cc3OC)c(-c3ccncc3)n2)cc1", + "Cc1ccccc1NC(=O)c1cnn2c1NC1=C(C(=O)CCC1)C2c1ccc(C(=O)O)cc1", + "COc1ccc(-n2c(C)nc3ccc(NC(=O)CNC(=O)c4ccccc4)cc3c2=O)cc1", + "COC(=O)c1ccc(NC(=O)Cn2c(=O)n(CCc3ccccc3)c(=O)c3ncccc32)cc1", + "c1cc(-c2cnn3cc(-c4ccc(N5CCNCC5)cc4)cnc23)c2cccnc2c1", + "c1ccc2c(-c3cnn4cc(-c5ccc(N6CCNCC6)cc5)cnc34)ccnc2c1", + "CN1CCN(c2nc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c3ccccc3n2)CC1", + "COc1ccccc1-n1nnc(C(=O)NCCc2c[nH]c3ccccc23)c1-c1ccccn1", + "Cc1nc(-c2ccc(NC(=O)CN3C(=O)NC(C)(c4ccc5ccccc5c4)C3=O)cc2)n[nH]1", + "CC#CC(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1", + "CCSc1nnc2c(n1)OC(c1cn(C(C)=O)nc1-c1ccccc1)N(C(C)=O)c1ccccc1-2", + "CCOC(=O)c1ccccc1NC(=O)CSc1nnc2c3cc(-c4ccc(C)cc4)nn3ccn12", + "Cc1ccc(-n2[nH]c(C)c(N=Nc3cccc(-c4cccc(-c5nn[nH]n5)c4)c3O)c2=O)cc1C", + "COC(CC(c1c(O)cc2cc(C)oc(=O)c2c1O)c1c(O)cc2cc(C)oc(=O)c2c1O)C(=O)O", + "CCn1c(=O)c(-c2ccc(Cl)cc2Cl)cc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc21", + "N#Cc1ccc(COC[C@H]2O[C@@H](n3c(NCc4ccc(Cl)c(Cl)c4)nc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1", + "Fc1cccc(-c2noc(-c3ccc(N4CCN(CCOc5ccc(Cl)cc5)CC4)nc3)n2)c1", + "CNC(=O)[C@H](C)Cn1cnc2ccc(-c3cnc(OC)c(NS(=O)(=O)c4ccc(F)cc4Cl)c3)cc2c1=O", + "O=C1N[C@@](c2ccc(N3CCOCC3)cc2)(c2ccsc2)CC(O)=C1Sc1ccccc1Cl", + "O=C1N[C@](c2ccc(N3CCOCC3)cc2)(c2ccsc2)CC(O)=C1Sc1ccccc1Cl", + "O=C1CC(c2ccc(N3CCOCC3)cc2)(c2ccsc2)NC(=O)C1Sc1ccccc1Cl", + "COc1cc2cc(C(=O)N3C[C@@H](CCl)c4c3cc(O)c3ccccc43)[nH]c2c(OC)c1OC", + "O=C(c1ccc(Oc2ccccc2)cc1Cl)c1c[nH]c2ncnc(N[C@@H]3CC[C@@H](CO)OC3)c12", + "CN1CCN(c2ccc3nc(-c4ccc5nc(-c6ccc(Cl)cc6)[nH]c5c4)[nH]c3c2)CC1", + "O=C(CCCc1nnc2c(=O)n(-c3ccc(Cl)cc3)ccn12)NCCc1c[nH]c2ccccc12", + "FC(F)(F)c1ccc(/C=C/c2nc(COc3ccc(CCCCn4ccnn4)cc3)co2)cc1", + "Cn1cc(-c2ccc(S(=O)(=O)[C@@H]3C[C@@H](C(=O)NC4(C#N)CC4)N(C(=O)C4(C(F)(F)F)CC4)C3)c(C(F)(F)F)c2)cn1", + "O=C(NCc1ccc(-c2ccccc2)cc1)C1CC(O)CN1C(=O)c1ccc(F)cc1", + "COc1ccc(C(CNC(=O)COc2ccc(F)cc2)c2c[nH]c3ccccc23)cc1", + "O=C(c1ccc2c(c1)N(Cc1ccc(F)cc1)C(=O)CO2)N1CCN(c2ccccn2)CC1", + "O=C(NCCN1CCOCC1)Nc1nc2ccc(Sc3nnc4ccc(-c5ccc(F)cc5)nn34)cc2s1", + "CN1CCN(c2ccc3nc(-c4ccc5nc(-c6ccccc6I)[nH]c5c4)[nH]c3c2)CC1", + "CN1CCN(c2ccc3nc(-c4ccc5nc(-c6ccc(I)cc6)[nH]c5c4)[nH]c3c2)CC1", + "CN(C)c1ccc(CN(C(=O)c2cccc3ccccc23)c2ccccn2)cc1", + "COC(=O)c1ccc2c(c1)nc(NC(=O)c1ccccc1)n2CCCc1ccccc1", + "CCc1cccc(C)c1NC(=O)COc1ccccc1C(=O)Nc1ccc(C#N)cc1", + "Cc1ccc(-c2c(NC(=O)c3ccco3)n(-c3ccc(C)c(C)c3)nc(C)c2=O)cc1", + "CCOc1cc(C2C(C#N)=C(N)Oc3cc(N)ccc32)ccc1OCc1ccccc1", + "COc1ccc(Cn2c(SCC(=O)N3CCCc4ccccc43)nc3ccsc3c2=O)cc1", + "Cc1cc2c(cc1N1C(=O)c3cccc4c(CCCO)ccc(c34)C1=O)n(C)c(=O)n2C", + "COc1ccc(-c2cc(C(=O)N/N=C(\\C)c3ccc(C)o3)c3ccccc3n2)c(OC)c1", + "COc1ccc(-c2cnc(N)nc2-c2ccc(OCc3ccccc3)cc2O)cc1OC", + "COc1ccc(Oc2c(C)nc(N)nc2-c2ccc(OCc3ccccc3)cc2O)cc1", + "COc1cc(OC)cc(C(=O)Nc2ccc(-n3c(C)nc4ccccc4c3=O)cc2C)c1", + "CCc1ccc2nc(Nc3ncc4c(n3)CC(c3ccccc3)CC4=O)nc(C)c2c1", + "O=C(NC1CCOCC1)c1ccc(-c2cc(-c3cn[nH]c3-c3ccccn3)ccn2)cc1", + "O=C(OCc1ccccc1)c1nc2ccccc2nc1N1CCN(c2ccccn2)CC1", + "O=C(c1ccccc1)C1CCN(C(=O)c2nnn(-c3ccccc3)c2-n2cccc2)CC1", + "Cn1cc(C2=C(c3cn(CCCSC(=N)N)c4ccccc34)C(=O)NC2=O)c2ccccc21", + "N#CC(c1ccnc(OCc2ccc(CN3CCOCC3)cc2)n1)c1nc2ccccc2s1", + "N#Cc1ccc2c(c1)CN(S(=O)(=O)c1cccs1)[C@H](Cc1ccccc1)CN2Cc1cnc[nH]1", + "CC(=O)N1CCC(c2nccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)CC1", + "COc1ccc(NC(=O)C2=C(C)Nc3nc(-c4cccs4)nn3C2c2ccccc2OC)cc1", + "COc1cc(NC(=O)c2nn(-c3ccccc3)nc2C)c(OC)cc1NC(=O)c1ccccc1", + "CCOc1ccc(-c2noc(Cn3ccn4nc(-c5ccccc5C)cc4c3=O)n2)cc1OC", + "Cc1cc(-c2cc(C(=O)NCc3cccc(C4(C)NC(=O)NC4=O)c3)c3c(C)noc3n2)c(C)o1", + "O=C(Nc1ccccc1-c1cn2c(CN3CCNCC3)csc2n1)c1cnc2ccccc2n1", + "N#Cc1cnn(-c2nc(N3CCc4ccccc4C3)nc(N3CCc4ccccc4C3)n2)c1N", + "OC(c1ccc2ccccc2c1)(c1ccc2ccccc2c1)[C@H]1CCCN1", + "COc1ccc(S(=O)(=O)C(CNC(=O)Cc2cccc3ccccc23)c2cccs2)cc1", + "COc1cc(-n2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)ccc1OCCN1CCCC1", + "COC(=O)c1ccc(N2CCN(C(C)=O)CC2)c(NC(=O)c2ccc(-c3cccc(Cl)c3)o2)c1", + "O=C(O)CC1CCC(c2ccc(-c3ccc(Nc4ccc(C(F)(F)F)nc4)cn3)cc2)CC1", + "COC(=O)C1=C(N)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CC(C)(C)C2)C1c1cccnc1", + "CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(F)(F)F)C1=O", + "O=C(Cn1nc(-c2ccc(F)cc2)c2sc(N3CCCC3)nc2c1=O)NCCc1ccccc1", + "O=C(CC(c1ccccc1)c1ccccc1)NCCc1c[nH]c2ccccc12", + "O=C(CNC(=O)c1ccc(-c2ccccc2)cc1)NC1CCCc2ccccc21", + "CCOc1ccc(C(=O)NCC(c2ccccc2)c2c[nH]c3ccccc23)cc1", + "CCOc1ccccc1C(=O)NCC(c1ccccc1)c1c[nH]c2ccccc12", + "COc1ccc2[nH]cc(CCNC(=O)C(c3ccccc3)c3ccccc3)c2c1", + "Cc1cccc(OCC(=O)NCC(c2ccccc2)c2c[nH]c3ccccc23)c1", + "Cc1ccc(OCC(=O)NCC(c2ccccc2)c2c[nH]c3ccccc23)cc1", + "Cc1ccccc1OCC(=O)NCC(c1ccccc1)c1c[nH]c2ccccc12", + "O=C(c1ccccc1)c1ccccc1NC(=O)[C@@H]1CCCN1Cc1ccccc1", + "CC(=O)N1CCCc2cc(NC(=O)Cc3ccc(-c4ccccc4)cc3)ccc21", + "Cc1ccc(S(=O)(=O)N2CC[C@@H](C(C#N)(c3ccccc3)c3ccccc3)C2)cc1", + "COc1ccccc1OCC(=O)NCC(c1ccccc1)c1c[nH]c2ccccc12", + "COc1ccc(OCC(=O)NCC(c2ccccc2)c2c[nH]c3ccccc23)cc1", + "COc1ccc(C(CNC(=O)c2ccccc2OC)c2c[nH]c3ccccc23)cc1", + "COc1ccc(C(CNC(=O)c2cccc(OC)c2)c2c[nH]c3ccccc23)cc1", + "CCN1C(=O)c2ccccc2Oc2ccc(C(=O)NCC(C)c3ccccc3)cc21", + "O=C(Nc1ccccc1C(=O)N1CCOCC1)c1ccc(CSc2ccccc2)cc1", + "CC(C)Oc1ccc(CNC(=O)c2ccc3c(c2)N(C)C(=O)c2ccccc2O3)cc1", + "O=C(COc1ccc(-c2ccccc2)cc1)Nc1ccc(C(=O)N2CCOCC2)cc1", + "COc1ccc(NC2=CC(c3cccc(OC)c3)N(c3ccc(OC)cc3)C2=O)cc1", + "O=C(COc1coc(CN2CCc3ccccc3C2)cc1=O)N1CCc2ccccc21", + "CCOC(=O)Cn1cccc1-c1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)s1", + "COc1ccc(OC)c(C2C3=C(CC(c4ccccc4O)CC3=O)Nc3onc(C)c32)c1", + "COc1cccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)C2COc3ccccc3O2)c1", + "CCOC(=O)COc1ccccc1C1CC(c2ccc(OC)cc2)=NN1C(=O)c1cccs1", + "Cc1c(C)c2ccc(OCC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)c(C)c2oc1=O", + "COc1cc(C)cc2oc(=O)c(CC(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)c(C)c12", + "Cc1cc(OCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c2c(C)c(C)c(=O)oc2c1", + "CCc1cc(=O)oc2c(C)c(OCC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)ccc12", + "Cc1c(C)c2ccc(OC(C)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)cc2oc1=O", + "CCCc1cc(=O)oc2cc(OCC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)ccc12", + "CCc1cc(=O)oc2cc(OC(C)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)ccc12", + "COc1ccc2c(C)c(CC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)c(=O)oc2c1OC", + "COc1cc(OC)c2c(C)c(CC(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)c(=O)oc2c1", + "CCc1cc(=O)oc2c(C)c(OCC(=O)NC(Cc3c[nH]c4ccc(O)cc34)C(=O)O)ccc12", + "Cc1cc(OCC(=O)NC(Cc2c[nH]c3ccc(O)cc23)C(=O)O)c2c(C)c(C)c(=O)oc2c1", + "COc1cc2oc(=O)c(CC(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)c(C)c2cc1OC", + "CN(C)Cc1cccc(N=C(c2ccccc2)c2c(O)[nH]c3cc(C(N)=O)ccc23)c1", + "CN(C)CCCn1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c2ccccc21", + "CC(C)Cn1c(=O)c(-c2ccc(C(=O)NCc3ccncc3)cc2)nc2ccccc21", + "CCC(NC(=O)c1ccc2c(c1)nc1n2CCN(Cc2ccccc2)C1=O)c1cccs1", + "O=C(Cn1cnc2c(sc3nc(-c4ccccc4)ccc32)c1=O)NCCC1=CCCCC1", + "COc1ccc(N2C(=O)C(CC(=O)Nc3cccc(C)c3)N(Cc3ccncc3)C2=S)cc1", + "CN1CCN(c2ccc3nc(-c4ccc5nc(-c6cccc(O)c6)[nH]c5c4)[nH]c3c2)CC1", + "CN1CCN(c2ccc3nc(-c4ccc5nc(-c6ccc(O)cc6)[nH]c5c4)[nH]c3c2)CC1", + "C=CC(=O)N1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1", + "C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1", + "O=C(NCc1ccc(N2CCCC2=O)cc1)c1nnn(Cc2ccccc2)c1-n1cccc1", + "CC(Oc1ccc(-c2cnc3ccccc3n2)cc1)C(=O)N1CCN(c2ncccn2)CC1", + "COc1ccc2[nH]cc(CCNC(=O)c3nnn(Cc4ccccc4)c3-n3cccc3)c2c1", + "CCOc1cccc(CNC(=O)CCc2nnc3c4cc(-c5ccccc5)nn4ccn23)c1", + "C=CC(=O)N1CCC[C@H](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1", + "CCc1ccccc1NC(=O)Cn1nc2n(C)c(=O)c3c(c(-c4ccccc4)cn3C)n2c1=O", + "O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](OC(=O)/C=C/c2ccc(O)c(O)c2)(C(=O)O)C[C@@H](O)[C@H]1O", + "O=C(/C=C/c1ccc(O)c(O)c1)O[C@H]1[C@H](O)C[C@](O)(C(=O)O)C[C@H]1OC(=O)/C=C/c1ccc(O)c(O)c1", + "CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@H](O)[C@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)O[C@H]1C", + "COc1ccc(-c2coc3cc(O[C@@H]4O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]4O)ccc3c2=O)cc1", + "O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1CC(O)(C(=O)O)C[C@@H](OC(=O)/C=C/c2ccc(O)c(O)c2)C1O", + "O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1[C@H](O)C[C@@](O)(C(=O)O)C[C@H]1OC(=O)/C=C/c1ccc(O)c(O)c1", + "O=C(/C=C/c1ccc(O)c(O)c1)OC1[C@H](O)CC(OC(=O)/C=C/c2ccc(O)c(O)c2)(C(=O)O)C[C@H]1O", + "O=C(O)CC(=O)OC[C@H]1O[C@@H](Oc2ccc3c(c2)OC[C@H]2c4cc5c(cc4O[C@@H]32)OCO5)[C@H](O)[C@@H](O)[C@@H]1O", + "CCC(C)C(=O)c1c2c(c3oc(=O)cc(-c4ccccc4)c3c1O)C=CC(C)(C)O2", + "CC(C)=CCc1c(-c2ccc(O)cc2O)oc2c3c(cc(O)c2c1=O)OC(C)(C)C=C3", + "CC(C)=CCc1c2c(c(O)c3c(=O)c(-c4ccc(O)c(O)c4)coc13)C=CC(C)(C)O2", + "CC(C)=CCc1c2c(c(O)c3c(=O)c(-c4ccc(O)cc4O)coc13)C=CC(C)(C)O2", + "CC(C)=CCc1c2c(c3occ(-c4ccc(O)c(O)c4)c(=O)c3c1O)C=CC(C)(C)O2", + "CC(C)=CCc1c2c(c3occ(-c4ccc(O)cc4O)c(=O)c3c1O)C=CC(C)(C)O2", + "CC(C)=CCc1c(-c2ccc(O)c3c2OC(C)(C)C=C3)oc2cc(O)cc(O)c2c1=O", + "CC(C)=CCc1c2c(c(O)c3c1OC1Oc4cc(O)ccc4C1(O)C3=O)C=CC(C)(C)O2", + "C[C@@H](Oc1cc(C(=O)Nc2ccc(C(=O)N3CCN(C)CC3)cc2)nnc1N)c1c(Cl)ccc(F)c1Cl", + "CCNC1(C(N)=O)CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1", + "C[C@]1(C(=O)N(CCCC(=O)O)Cc2cccc(Cl)c2)CCN1C(=O)c1csc2ccccc12", + "Cc1ccc(-n2nc(N3CCCC(C(=O)NCc4ccc5c(c4)OCO5)C3)ccc2=O)cc1Cl", + "COC(=O)C1CCN(C(=O)c2cn(Cc3cccc(F)c3)nc2OCc2cccc(F)c2)CC1", + "C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(/C=C/C(=O)O)cc2F)N1CC(C)(C)F", + "Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cc(OCCO)nc(N2CCOCC2)c1", + "C[C@]1(COc2ccc(N3CCC(Oc4ccc(OC(F)(F)F)cc4)CC3)cc2)Cn2cc([N+](=O)[O-])nc2O1", + "CCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)cc1OCC(=O)N1CCN(c2ccccc2)CC1", + "OC(CNCCc1c[nH]c2ccccc12)Cn1c2ccccc2c2ccccc21", + "C/C(=N\\N1C(=O)CN(Cc2ccccc2)C1c1ccc(C)cc1)c1ccccc1", + "Cc1ccc(C)c(Oc2ccncc2C(=O)N2CCN(C3CC3)c3ccccc32)c1", + "Cc1ccc(Cc2cc3c(=O)n([C@H]4CCCC[C@@H]4O)cnc3c3ccccc23)cn1", + "CN1CCN(C(=O)c2ccccc2NC(=O)c2ccc(-c3ccccc3)cc2)CC1", + "O=C(Nc1nc2ccc(NC(=O)C34CC5CC(CC(C5)C3)C4)cc2s1)c1ccccc1", + "CCOc1cc(C(Nc2cc(C)ccn2)c2ccc3cccnc3c2O)ccc1OC", + "COc1ccc(N2CC(NC(=O)N(Cc3ccccc3)c3ccccc3)CC2=O)cc1", + "CC(C)c1ccc(-c2nc(CC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)cs2)cc1", + "CCc1sc(NC(=O)c2cc3c([nH]c2=O)CCCC3=O)nc1-c1ccc2c(c1)CCCC2", + "CCc1cccc(CC)c1NC(=O)Cn1cnc2scc(-c3ccc(OC)cc3)c2c1=O", + "COc1cccc(COc2cn(C)c(C(=O)NCCc3c[nH]c4ccccc34)cc2=O)c1", + "CCN(CC)C(=O)c1sc(NC(=O)C2c3ccccc3Oc3ccccc32)c(C(N)=O)c1C", + "COc1ccc(/C=N/NC(=O)c2csc3c2CCCC3)cc1COc1ccccc1C(N)=O", + "CCOc1cc(NC(=O)c2ccc(C)c([N+](=O)[O-])c2)c(OCC)cc1NC(=O)c1ccccc1", + "O=C(Cn1cc(-c2ccccc2)c2ncnc(N3CCCCC3)c21)Nc1ccccc1", + "CCC(Sc1nc(=O)cc(N)n1CCc1ccccc1)C(=O)Nc1nc(-c2ccccc2)cs1", + "Cc1ccc2nc(-c3cccnc3)cc(C(=O)N3CCCC3CC3(C)NC(=O)NC3=O)c2c1", + "COc1ccccc1N1CCN(C(=O)c2c[nH]c3c(c(C)nn3-c3ccccc3)c2=O)CC1", + "COc1ccc(-c2cc3nc4c(c(=O)n3[nH]2)CCN(C(=O)Nc2ccc(C)cc2C)C4)cc1", + "NS(=O)(=O)c1cccc(CNC(=O)NCc2cn(Cc3ccccc3)nc2-c2ccccc2)c1", + "COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(N4CCCCC4=O)cc2)CC3)cc1", + "CC(C)n1c([C@H](C)Nc2ncnc(N)c2C#N)cc2cccc(-c3ccc(=O)n(C)c3)c2c1=O", + "CN1CCN(c2ccc3nc(-c4ccc5nc(-c6ccc(S(N)(=O)=O)cc6)[nH]c5c4)[nH]c3c2)CC1", + "CCn1nc(C2CC2)cc1Nc1nc(C(=O)O)nc2[nH]c3cc(-c4c(C)noc4C)c(OC)cc3c12", + "COC(=O)C1=C(C(=O)OC)[C@@]2([C@@H](Cc3ccc(C)cc3)Nc3ccccc3)C=C[C@@H]1O2", + "COc1ccc(C2CCCN2C(=O)c2cc(=O)c(OCc3ccccc3)co2)c(OC)c1", + "COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCN1CC2(CC2)C2(C1)OCCO2", + "O=c1c2cccn2c2ccccc2n1CCCN1CCC(c2ccc(Cl)cc2)CC1", + "O=C(CN(C1CCCCC1)S(=O)(=O)c1ccc(Cl)cc1)NN=Cc1cccc2ccccc12", + "COc1cc(OC)c(-c2cn3ccc(N4CC[C@H](NCc5ccncc5)C4)cc3n2)cc1Cl", + "Clc1ccc(Cc2nc3nc4c(c(N5CCN(c6ccccn6)CC5)n3n2)CCCC4)cc1", + "CN(C)c1nc(Cc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)nc(N(C)C)c1CC(=O)O", + "CNC(=O)c1ccccc1Nc1cc(Nc2ccc(N3CCOCC3)cc2OC)ncc1C(F)(F)F", + "Cc1ccc(-c2c(C(F)(F)F)nn3c(N4CCN(c5nc(C)cc(C)n5)CC4)cc(C)nc23)cc1", + "Cc1ccc2c(NC[C@](O)(CC(C)(C)c3cc(F)cc4c3OCC4)C(F)(F)F)cccc2n1", + "Cc1ccc2c(NC[C@@](O)(CC(C)(C)c3cc(F)cc4c3OCC4)C(F)(F)F)cccc2n1", + "COc1cc(/C=C2\\CCCN([C@@H](C)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1", + "O=C(Nc1sc2c(c1CN1CCN(C(=O)c3ccco3)CC1)CCCC2)c1ccccc1F", + "Cc1ccc(-n2cc3c(C)nn(CCCC(=O)NCCc4ccc(F)cc4)c(=O)c3n2)cc1", + "Cn1c(=O)[nH]c(=O)c2c1nc(N1CCC(Cc3ccccc3)CC1)n2Cc1ccccc1F", + "O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H](CO)Cc1ccccc1)c1ccccc1", + "O=C(Cc1ccc(NC(=O)C2(c3ccccc3)CCOCC2)cc1)NCc1cccs1", + "CCN1/C(=C/C=C/c2oc3ccccc3[n+]2CCCCCC(=O)[O-])Oc2ccccc21", + "CCOc1ccc(NC(=O)C(Cc2ccccc2)NC(=O)c2ccc(OC)cc2)cc1", + "CCOc1ccccc1NC(=O)c1cccc(NC(=O)COc2c(C)cccc2C)c1", + "CCOc1ccc(C)cc1S(=O)(=O)Nc1ccc2c(c1)CCC(=O)N2Cc1ccccc1", + "COc1ccc(CCS(=O)(=O)Nc2ccc3c(c2)N(C(=O)c2ccccc2)CCC3)cc1", + "COC(=O)CC1c2cc(OC)c(OC)cc2CCN1C(=O)c1cc(C)c2ccccc2n1", + "COc1ccc(C2(CNC(=O)c3ccc(NC(=O)c4ccco4)cc3)CCOCC2)cc1", + "Cc1cc(C)c(S(=O)(=O)n2c(=O)n(S(=O)(=O)c3cc(C)c(C)cc3C)c3ccccc32)cc1C", + "O=C(NC1CCCc2ccccc21)c1ccc(-n2nc(N3CCCC3)ccc2=O)cc1", + "CCCCCn1c(SCC#N)nc2cc(C(=O)N3CCc4ccccc4C3)ccc2c1=O", + "O=C(CCC(=O)N1CCCC1c1nc2ccccc2s1)NCCc1c[nH]c2ccccc12", + "CN(C(=O)CSC1=Nc2ccccc2C2=NC(c3ccccc3)C(=O)N12)C1CCCCC1", + "O=C(NCC(=O)N1CCc2ccccc2C1)c1ccc2c(=O)n3c(nc2c1)CCCCC3", + "Cc1cccc(-c2[nH]c(C34CCC(C(N)=O)(CC3)CC4)nc2-c2ccc3c(c2)OCO3)n1", + "CC(=O)Nc1ccc(CCc2nc3ccc(C(=O)NC(C)Cc4ccco4)cc3[nH]2)cc1", + "CCN(CC)c1nc2cc(C(=O)NCc3ccc(C)o3)ccc2c(=O)n1-c1ccccc1", + "Cn1c(=O)c2c(ncn2CCCOC2c3ccccc3CCc3ccccc32)n(C)c1=O", + "COc1cccc(N2CC(C(=O)N3CCC(c4ccc5cccnc5n4)CC3)CC2=O)c1", + "COc1ccc(CC(=O)Nc2ccc(-c3nc(Cn4nc(C)cc4C)c(C)o3)cc2)cc1", + "Cc1c(/C(O)=C2\\C(=O)C(=O)N(CCN(C)C)C2c2ccccc2)cnn1-c1ccccc1", + "CC1Oc2ccccc2OC1C(=O)Nc1ccc(-c2ccc(N3CCCCC3)nn2)cc1", + "CC(=O)Nc1ccc(-c2noc(C3CCN(C(=O)C4(c5ccccc5)CC4)CC3)n2)cc1", + "CCCCCOc1ccc(C2Nc3ccccc3C(=O)N2NC(=O)c2ccncc2)cc1", + "Cc1ccc(-c2cc(C(=O)NCCc3c[nH]c4ccccc34)nn2C2CCS(=O)(=O)C2)cc1", + "COC(=O)[C@H](Cc1cccc(C(=N)N)c1)[C@@H](C)NC(=O)c1ccc(-c2cc[n+]([O-])cc2)cc1", + "COc1cc(NC(=O)NCC(c2cccnc2)c2c[nH]c3ccccc23)cc(OC)c1OC", + "COc1ccc(C)cc1-n1c(SCC(=O)NCC2CCCO2)nc2c([nH]c3ccccc32)c1=O", + "C#Cc1cccc(Nc2ncnc3cc(OC)c(NC(=O)N4C[C@H]5CCN(C)[C@H]5C4)cc23)c1", + "COc1ccc(NC(=O)N2CCC3(C2)Nc2cccnc2N=C3NCc2ccccc2)cc1", + "COc1cnc(-n2cnc(C)n2)c2c1c(C(=O)C(=O)N1CCN(C(=O)c3ccccc3)CC1)cn2COP(=O)(O)O", + "Cc1nc(-c2cnn(C)c2)nc2c1[nH]c1ncc(-c3ccc(N4CCN(C)CC4)cc3)cc12", + "CCc1cc(C(N)=O)ccc1-n1nc(C(C)C)c2c(-n3cnc(-c4cnn(C)c4)c3)ccnc21", + "O=C(Cc1ccccc1)Nc1nnc(NC2CCN(c3nnc(NC(=O)Cc4ccccc4)s3)CC2)s1", + "O=c1cc(-c2ccc(O)cc2)oc2c(C3OCC(O)C(O)C3O)c(O)c(C3OCC(O)C(O)C3O)c(O)c12", + "COc1cc(CC(Oc2ccc3ccc(=O)oc3c2)C(=O)O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1O", + "O=c1c(O[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12", + "CC(C)=CCC/C(C)=C/Cc1cc(-c2coc3cc(O)ccc3c2=O)ccc1O", + "CC(C)=CCc1cc(-c2coc3c(CC=C(C)C)c(O)ccc3c2=O)ccc1O", + "CC(C)=CCc1cc(-c2cc(=O)c3cc(CC=C(C)C)c(O)cc3o2)ccc1O", + "CC(C)=CCc1c(O)c(CC=C(C)C)c2occ(-c3ccc(O)cc3)c(=O)c2c1O", + "CC(C)=CCc1cc(-c2coc3c(CC=C(C)C)c(O)cc(O)c3c2=O)ccc1O", + "CC(C)=CCc1c(-c2ccc(O)cc2O)oc2c(CC=C(C)C)c(O)cc(O)c2c1=O", + "CC(Cc1ccc(O)c(O)c1)C(C)Cc1ccc(O)c(OC(=O)c2ccc(O)cc2)c1", + "CC(C)=CCc1c(O)c(CC=C(C)C)c2occ(-c3ccc(O)cc3O)c(=O)c2c1O", + "C[C@@H]1C(=O)c2c(O)c3c(c(C(CC(=O)O)c4ccccc4)c2O[C@@H]1C)OC(C)(C)C=C3", + "C[C@@H]1Oc2c(c(O)c3c(c2C(CC(=O)O)c2ccccc2)OC(C)(C)C=C3)C(=O)[C@H]1C", + "CC(C)=CCc1c(O)c(CC=C(C)C)c2occ(-c3ccc(O)c(O)c3)c(=O)c2c1O", + "CC(C)=CCc1cc(-c2cc(=O)c3c(O)cc(O)c(CC=C(C)C)c3o2)cc(O)c1O", + "C=C(C)C(O)Cc1c(O)cc(O)c2c(=O)c(CC=C(C)C)c(-c3ccc(O)cc3O)oc12", + "CCOC(=O)c1[nH]c2cc(Cl)ccc2c1C(C(=O)NC(C)(C)C)N(C=O)Cc1ccc(Cl)cc1", + "C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc2Cl)c1", + "C[C@H](NP(=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(F)(F)[C@@H]1O)Oc1ccccc1)C(=O)OCc1ccccc1", + "COc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ncnc2cc1OCCCN1CCCC1", + "CC(C)Oc1ccc(F)c(-c2cnc(N)c(C(=O)Nc3cnccc3N3CCC[C@@H](C(=O)O)C3)n2)c1", + "COc1ccccc1N1CCN(CCN(C(=O)c2ccc(I)cc2)c2ccccn2)CC1", + "O=c1ccc2ccc(OCCCCN3CCN(c4cccc5sccc45)CC3)cc2[nH]1", + "Cc1nc(C(=O)NC2CC3(CCN(C)CC3)Oc3ccccc32)c(-c2ccccc2)o1", + "Cc1ccc2c(c1)C1(CCN(CCc3nc(-c4ccccc4)oc3C)CC1)OC(=O)N2", + "COc1ccc2[nH]cc(CCNC(=O)c3cn(CC(C)C)c(=O)c4ccccc34)c2c1", + "CCC1(c2ccc(NC(=O)CCCc3c[nH]c4ccccc34)cc2)CCC(=O)NC1=O", + "CCOCCCn1c(SCC(=O)NCc2ccc(C)cc2)nc2c(sc3ccccc32)c1=O", + "CC1Cc2cc(-c3ccc(CNC(=O)C4CCC5(CC4)NC(=O)NC5=O)cc3)ccc2O1", + "CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2CCNC(C)C", + "O=C(NC1CC1)C(=O)C(Cc1ccccc1)NC(=O)[C@H]1CCC(=O)N1Cc1ccccc1", + "COc1ccc(C2(C(=O)N3CCCC(c4noc(-c5cccc(OC)c5)n4)C3)CC2)cc1", + "O=C(N[C@@H](Cc1ccccc1)C(=O)O)C1CCC(Cn2cnc3ccccc3c2=O)CC1", + "O=C1CC[C@H](N2Cc3c(OCc4ccc(CN5CCOCC5)cc4)cccc3C2=O)C(=O)N1", + "CCCOc1ccc(C(O)=C2C(=O)C(=O)N(CCCn3ccnc3)C2c2ccc(C)o2)cc1", + "O=C(N[C@@H](Cc1ccccc1)C(=O)O)C1CCC(Cn2c(=O)[nH]c3ccccc3c2=O)CC1", + "O=C(N[C@@H](Cc1ccc(O)cc1)C(=O)O)C1CCC(Cn2cnc3ccccc3c2=O)CC1", + "CCCCn1c(-c2cc(OC)c(OC)c(OC)c2)nc2c(c(=O)c3ccccc3n2C)c1=O", + "CCc1noc(NC(C)=O)c1-c1ccc(OC)c(S(=O)(=O)N2CC=C(c3ccccc3)CC2)c1", + "C1=Cc2ccccc2C(=C2CCN(CCCCc3nn[nH]n3)CC2)c2ccccc21", + "O=C(c1cccc(-c2nccnc2N2CCCC2)c1)N1CCN(c2ccccc2)CC1", + "Cn1cnnc1-c1cccc(NC(=O)C2CC3CCCCC3N2C(=O)c2ccccc2)c1", + "COc1ccccc1N1CCN(c2nc3c(c(Nc4ccccc4)n2)C(=O)CCC3)CC1", + "CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)COc4ccccc4)cc3n2)cc1", + "CCCc1nnc(-c2cc3ccccc3n2CC(=O)N2CCN(c3ccccc3)CC2)o1", + "CCOc1ccc(CC(=O)NCCn2ncc3c(=O)n(Cc4ccccc4C)cnc32)cc1", + "COc1ccc2[nH]cc(CCNC(=O)c3cccc(NC(=O)c4nnc(CC(C)C)s4)c3)c2c1", + "CC[C@H](CC#N)OC(=O)N[C@@H](C)c1cccc(NC(=O)Nc2ccc(-c3cnco3)c(OC)c2)c1", + "CCC(Sc1nc2ccccc2c2nc(CCn3nc(C)cc3C)nn12)C(=O)NCc1ccco1", + "Cc1ccc(NC(=O)Nc2nnc(Sc3ncnc4cc(OCCCN5CCOCC5)ccc34)s2)cc1", + "CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)C(=O)C1=O", + "CC/C(=C(\\c1ccccc1)c1ccc(OCCNC)cc1)c1ccccc1", + "COc1cc(C2Oc3c(OC)cc(/C=C/C(=O)NC(CCC(=O)O)C(=O)O)cc3C2CO)ccc1O", + "Cc1nc2ccccc2c(-c2ccc3c(c2)CCCO3)c1C(OC(C)(C)C)C(=O)O", + "Cc1cccc(NC(=O)COC(=O)C2C3CCC(C3)C2C(=O)c2ccccc2)c1C", + "CCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccccc3)C2)C1c1ccco1", + "O=C(C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)OC1CCCCC1", + "COc1ccc(OCC(O)CN(C(=O)c2ccc(OC)cc2)c2ccc(OC)cc2)cc1", + "Cc1c(Cc2ccccc2)c(=O)oc2cc(OCC(=O)N[C@@H](CC(C)C)C(=O)O)ccc12", + "CCCCc1cc(=O)oc2c(C)c(OCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)ccc12", + "CCCC(NC(=O)COc1ccc2c(C)c(Cc3ccccc3)c(=O)oc2c1C)C(=O)O", + "CC[C@@H](C)[C@H](NC(=O)COc1ccc2c(C)c(Cc3ccccc3)c(=O)oc2c1)C(=O)O", + "CCCc1cc(=O)oc2c(C)c(OC(C)C(=O)N[C@@H](Cc3ccccc3)C(=O)O)ccc12", + "CCCCc1cc(=O)oc2c(C)c(OC(C)C(=O)N[C@H](C(=O)O)c3ccccc3)ccc12", + "COC(=O)C1=C(C)NC2=C(C(=O)CC(c3cccs3)C2)C1c1ccc(OC)c(OC)c1OC", + "COc1ccc2c(C)c(CCC(=O)N[C@H](CSCc3ccccc3)C(=O)O)c(=O)oc2c1C", + "CC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1NC1CCC(CN(C)C)CC1", + "CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2=CN1C(CC(=O)O)C(=O)O", + "C/C=C/C=C/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(=O)CC(O)CC(C)O)C(=O)C2=CN1CC(=O)O", + "CC(C)n1c(CO)nc2c(F)cc(-c3nc(Nc4ccc(CN5CCNCC5)cn4)ncc3F)cc21", + "CN1CCN(C(CNC(=O)COc2ccc3ccccc3c2)c2ccc(F)cc2)CC1", + "c1ccc(C[C@@H]2COC(C3(C4=N[C@H](Cc5ccccc5)CO4)CCCC3)=N2)cc1", + "Cc1ccc(C2(C)CC(C)(C)N(C(=O)CN3C(=O)CCC3=O)c3ccccc32)cc1", + "COc1ccc(CN(C(=O)c2ccc(OCC(C)C)cc2)c2ccccn2)cc1OC", + "CC1=C(C(=O)OC2CCCC2C)C(c2ccccc2OCc2ccccc2)NC(=O)N1", + "COc1ccc(/C(=N\\NS(=O)(=O)c2ccc(C)cc2)c2ccc(OCC(C)C)cc2)cc1", + "CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2CC[Si](C)(C)C", + "COc1ccc(-c2c(NC(=O)CN3CCC(C)CC3)oc3ccccc3c2=O)cc1OC", + "CCOC(=O)C(CC(C)C)NC(=O)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O", + "CC(C)(C)c1ccc(CN(Cc2cccc(OCC(=O)O)c2)S(=O)(=O)c2cccnc2)cc1", + "COC(=O)C(CCCCN1C(=O)C2C3C=CC(C3)C2C1=O)N1C(=O)C2C3C=CC(C3)C2C1=O", + "CCOc1c2c(c(CSc3nc4ccccc4c(=O)n3CC)c(OCC)c1OCC)C(=O)OC2", + "CCOC(=O)C1CCCN(c2c(S(=O)(=O)c3ccccc3)cnc3cc(OC)c(OC)cc23)C1", + "Cc1[nH]c(-c2ccccc2)nc1C(=O)NC1CC2(CCN(C)CC2)Oc2ccccc21", + "O=C(Cn1nc(N2CCCCCC2)c2ccccc2c1=O)NC1CCc2ccccc21", + "CNCc1ccccc1-c1csc([C@@H](C)Nc2nc(C)nc3cc(OC)c(OC)cc23)c1", + "COc1ccccc1NC(=O)CSc1nccnc1N1CCC(Cc2ccccc2)CC1", + "COc1ccc(-n2c(C(C)(C)C)csc2=Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1", + "Cc1cc(C)c(NC(=O)CSc2nc(=O)n(Cc3ccncc3)c3c2CCCC3)c(C)c1", + "COc1ccc(-c2noc(C3CCN(CC(=O)Nc4ccc5c(c4)CCC5)CC3)n2)cc1", + "COc1ccc(CC(=O)N2CCN(c3ccc(-c4ccccc4C)nn3)CC2)cc1OC", + "COc1ccccc1C(=O)NC1CCN(C(=O)c2cc(-c3ccc(C)cc3C)n[nH]2)CC1", + "CC(C)C1NC(=O)C(CC2(O)c3ccccc3N3C(=O)C(Cc4ccccc4)NC32)NC1=O", + "COc1ccc(OC)c2c1cc(C(=O)N[C@@H](C)C(=O)NCCc1c[nH]c3ccccc13)n2C", + "CCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)cc1N1CCN(c2ccccc2OC)CC1", + "COc1ccccc1-c1noc(CCCC(=O)Nc2ccc(C(=O)N3CCCCC3)cc2)n1", + "COc1ccc(-n2nc(N3CCCC(C(=O)NCc4cccc(OC)c4)C3)ccc2=O)cc1", + "CC(NC(=O)C1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1)C(=O)N1CCCc2ccccc21", + "Cc1cc(N2C[C@@H](C)N[C@@H](C)C2)ncc1-c1ccc(-c2nc(=O)c3ccn(C)c3[nH]2)cc1", + "CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1", + "CCN(CCCNC(=O)CCc1nnc2ccc(-c3ccccc3)nn12)c1ccccc1", + "Cc1cc(C)nc(NC(Cc2ccccc2)C(=O)NCCc2nc3ccccc3n2C)n1", + "COc1ccc(Nc2nc(N3CCC(Cc4ccccc4)CC3)nc3c2cnn3C)cc1", + "O=C(Nc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1)[C@@H]1CCCN1", + "Cc1noc(C)c1CC(=O)N1CCCC2(C1)Nc1cccnc1N=C2NCc1ccccc1", + "Cn1c(=O)c2[nH]c(CN3CCN(C(c4ccccc4)c4ccccc4)CC3)nc2n(C)c1=O", + "O=C(NC1CC1)C1CCCN(c2nc3ncn(CC(=O)N4CCc5ccccc5C4)c(=O)c3s2)C1", + "NCc1cccc(CNc2ncnc3c(N4CCN(Cc5ccccc5)CC4)ncnc23)c1", + "C=C1C(O)CC2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3OC(=O)/C=C/c3ccc(O)cc3)C12", + "COc1cc(C(=O)OC[C@H]2O[C@@H](Oc3ccccc3/C=C/C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1OC", + "O=c1c2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12", + "CC(C)=CCC/C(C)=C/Cc1c(O)ccc(C(=O)/C=C/c2ccc(O)cc2)c1O", + "CC(C)=CCc1cc([C@@H]2CC(=O)c3ccc(O)c(CC=C(C)C)c3O2)ccc1O", + "COc1ccccc1-n1nc(C2CC(C)(C)OC(C)(C)C2)cc1-c1ccc(Cl)cc1", + "CN1CCN(C(=O)C2CCN(C(=O)c3cc4occc4n3Cc3ccc(Cl)cc3)CC2)CC1", + "CCOc1ccc(NC(=O)CC2C(=O)NC3CCCCC3N2C(=O)Nc2cccc(Cl)c2)cc1", + "CCC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc2Cl)c1", + "Fc1ccc(COc2ccc3ccccc3c2CNCCCN2CCOCC2)cc1", + "CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1", + "Cc1nc2ccccc2c(-c2ccccc2)c1CC(=O)N(C)C1CCN(C)CC1", + "Cc1ccc(-c2nn(Cc3ccccc3)cc2C(=O)N2CCCC(C)(CO)C2)cc1", + "CN1C[C@H](CNC(=O)OCc2ccccc2)C[C@@H]2c3cccc4c3c(cn4C)C[C@H]21", + "Cc1ccc(CC2CCN(C(=O)c3ccc(C4(C)NC(=O)NC4=O)cc3)CC2)cc1C", + "COc1nc(OCc2cccc(-c3ccccc3)c2C)ccc1CNCCNC(C)=O", + "COc1cc(-c2cc(-c3ccc(N4CCNCC4)cc3)cnc2C)cc(OC)c1OC", + "CC(C)N(CCCCOCC(=O)O)c1cnc(-c2ccccc2)c(-c2ccccc2)n1", + "COc1ccc2[nH]cc(CCNC(=O)[C@H](CC(C)C)N3Cc4ccccc4C3=O)c2c1", + "CC(C)(C)c1ccc(=O)n(C2CCN(C(=O)COc3ccc4ccccc4c3)CC2)n1", + "CC(C)c1ccc(NC(=O)C2CC(=O)N(c3cccc(NC(=O)C4CCC4)c3)C2)cc1", + "CSCC[C@@H](NC(=O)c1cc2ccccc2o1)C(=O)N1CCN(Cc2ccccc2)CC1", + "CCc1cc(CN2CCN(Cc3ccccc3)CC2)c(NC(=O)c2ccccc2)s1", + "COCC1CCN(c2nnc(-c3cn(C)c4ccccc34)n2CCc2ccccc2)C1", + "Cc1ccc2c(N3CCN(CCc4cccc(N5CCNC5=O)c4)CC3)cccc2n1", + "O=C(C1CCCN(c2cnc3nccnc3c2)C1)N1CCC(Cc2ccccc2)CC1", + "CC(=O)N1CCN(CC#CCOC2CCN(c3nc4ccccc4cc3C#N)CC2)CC1", + "CCC(C(=O)N1CCCN(c2ncccc2-c2nc(C3CC3)no2)CC1)c1ccccc1", + "O=C(Cn1cc(-c2ccccc2)c(N2CCOCC2)n1)N1CCN(c2ccccc2)CC1", + "O=C(Nc1cccc(C(=O)N2CCC[C@@H](CN3CCOCC3)C2)c1)c1ccc2nc[nH]c2c1", + "Cn1cc(-c2cnc(OC3CCN(C(=O)C4(c5ccccc5)CCOCC4)CC3)nc2)cn1", + "CCC(=O)N1CCc2cc(N3CC(C(=O)N4CCN(c5ccccn5)CC4)CC3=O)ccc21", + "O=C(NCCCN1CCCc2ccccc21)c1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)o1", + "CC(=O)Nc1ccc(NC(=O)C2CCN(S(=O)(=O)c3c(C)nn(-c4ccccc4)c3C)CC2)cc1", + "O=C(NC1CCN(Cc2ccccc2)CC1)c1csc(-c2ccc(N3CCCC3)nc2)n1", + "Cc1ccc(Nc2nc(N3CCN(Cc4ccccc4)CC3)nc3c2cnn3C)cc1C", + "O=C(c1ccnc(N2CCNC(c3ccccc3)C2)c1)N1CCCN(c2ncccn2)CC1", + "COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C", + "CCO[C@@H](Cc1ccc(OCCn2c(C)ccc2-c2ccc(SC)cc2)cc1)C(=O)O", + "COCCCNC(=O)C(C)Oc1cc(C)cc2oc(=O)c(Cc3ccccc3)c(C)c12", + "CC1CCN(c2ccc(NC(=O)c3ccc(CN4CCOCC4)cc3)cc2C(F)(F)F)CC1", + "Cc1ccc(CNC(=O)C2CCN(C(=O)NC3CC(c4ccccc4)C3)CC2)cc1F", + "Cc1cccc(CC(=O)N2CCCN(C3CCN(Cc4ccc(F)cc4)C3=O)CC2)c1", + "CC(C)c1cc(/C=C(\\C#N)C(=O)NCCCc2ccccc2)cc(C(C)C)c1O", + "CCC(CC)(C1=N[C@@H](Cc2ccccc2)CO1)C1=N[C@@H](Cc2ccccc2)CO1", + "OC(COc1ccc2oc3c(c2c1)CCCC3)CN1CCN(c2ccccc2)CC1", + "CC(C)COc1ccc(C(=O)N(Cc2ccc(N(C)C)cc2)Cc2ccco2)cc1", + "CCO[C@H]1CCN(Cc2c(OC)cc(C)c3[nH]ccc23)[C@H](c2ccc(C(=O)O)cc2)C1", + "O=C(COc1ccccc1)N1CCCC(COc2ccc(C(=O)N3CCCC3)cc2)C1", + "CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O", + "CC1=C(C(=O)OC2CCCCC2)C(c2ccc([N+](=O)[O-])cc2)C2=C(CC(C)(C)CC2=O)N1", + "Cc1nc2cc(C(=O)N3CCCC(C4CCCNC4)C3)ccc2n1-c1ccccc1", + "COc1ccc(-c2nc(N3CCN(C4CCCCC4)CC3)c3ccccc3n2)cc1", + "O=C(CCc1nc2ccccc2c(=O)[nH]1)N1CCCN(CCCc2ccccc2)CC1", + "Cc1cc(NC(=O)NCCN2CCC(O)(Cc3ccccc3)CC2)c2ccccc2n1", + "CCCn1c(=O)c(-c2ccc(C(=O)NCCCN3CCCC3)cc2)nc2ccccc21", + "COc1cccc(-c2cn(CC(=O)NCc3ccc(C)c(C)c3)nc2N2CCOCC2)c1", + "COc1cccc(CNC(=O)CN2CCC3(CC2)N=C(c2ccc(C)c(C)c2)C(=O)N3)c1", + "CC(C)c1ccc(OCC(=O)N2CCC(c3nn(C)c(=O)n3-c3ccccc3)CC2)cc1", + "COC(=O)[C@H](CCSC)NC(=O)c1ccc(CNCc2cnc[nH]2)cc1-c1ccccc1C", + "CCc1cc2c3c([nH]c2cc1S(=O)(=O)N1CCN(c2ccccn2)CC1)CC(C)(C)CC3=O", + "Cc1nn(-c2ccccc2)c(C)c1S(=O)(=O)N1CCC(C(=O)NCCc2ccccc2)CC1", + "COC[C@@H](C)n1c(C2CCOCC2)nc2cnc3cc(-c4c(C)noc4C)c(OC)cc3c21", + "COCCCNC(=O)CCn1c(=O)c2ccccc2n(CC(=O)Nc2ccc(C)cc2C)c1=O", + "COc1cc2ncn(CC(=O)N[C@H](C(=O)NCCc3ccccc3)C(C)C)c(=O)c2cc1OC", + "COc1ccc(N=C2SC(C(=O)Nc3ccc(OC)cc3)CC(=O)N2CCN2CCOCC2)cc1", + "CN(C)S(=O)(=O)c1ccc(C(O)=C2C(=O)C(=O)N(CCN3CCCCC3)C2c2cccnc2)cc1", + "COc1cc2ncn(CC(=O)N[C@H](C(=O)NCCc3ccc(O)cc3)C(C)C)c(=O)c2cc1OC", + "CCn1c2ccccc2c2cc(Nc3ccnc(NCCCN4CCOCC4)n3)ccc21", + "O=C(C1CCCN(c2ncnc3c2nc2n3CCCCC2)C1)N1CCCc2ccccc21", + "Cc1c(C(=O)N2CC3CN(c4ccc(C(C)(C)C)nn4)CC3C2)cnn1-c1ccccc1", + "Cc1cc(C(=O)NC(C)C)ccc1NC(=O)c1nnn(-c2cccc3c2CCN(C)C3)c1C", + "COc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1", + "NC(N)=NCCC[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)Nc1ccc2ccccc2c1", + "Cc1ccc(-n2cc(C(=O)N3CCC(NC(=O)c4cccc(N(C)C)c4)CC3)nn2)cc1C", + "CNC(=O)c1cccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)c1", + "Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3cnn(C4CCC5(CC4)OCCO5)c3n2)cc1", + "CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CCN(c2ncccn2)C3)cc1", + "COCCNc1cc(NC(=O)N2CCCc3cc(CN4CCN(C)CC4=O)c(C=O)nc32)ncc1C#N", + "Cc1nc(Nc2n[nH]c3c2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)C3(C)C)c2sccc2n1", + "C[C@@H]1[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC=C(C(=O)O)[C@H]2C[C@@H]1OC(=O)/C=C/c1ccc(O)cc1", + "C=C[C@@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)O)[C@H]1CCOC(=O)/C=C/c1ccc(O)c(O)c1", + "CC(=O)OC1C(C)C2C(OC3OC(CO)C(O)C(O)C3O)OC=C(C(=O)O)C2C1OC(=O)c1ccccc1", + "C=C1C2(C)CC3C(C)(O)C4=CC(=O)OC(C)(C)C4=CCC3(C)C13C(=O)OC(C)C3(O)C2=O", + "C=C1C(=O)O[C@H]2C1[C@H](OC(=O)/C(=C/CO)COC(=O)/C(C)=C/CO)CC(=C)[C@@H]1CC(=O)[C@@H](C)[C@@H]12", + "CCC(=O)O[C@]1(C(=O)CCl)[C@@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C", + "CCC(C)[C@H](NC(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)C(=O)OC", + "CCC(=O)O[C@]1(C(=O)SCF)[C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C", + "COc1cccc(CC(=O)N2CCC(N3CCC(Oc4ccccc4F)CC3)CC2)c1", + "CN1CCN(CC#CCOC2CCN(C(=O)c3cccc4ccccc34)CC2)CC1", + "O=C(NC1CCN(Cc2ccccc2)CC1)C1CC(=O)N(CCc2ccccc2)C1", + "O=C(NCCc1ccccc1)c1ccc(NC(=O)N2CCC(C3CCOCC3)C2)cc1", + "CC(C)(C)c1c(C(=O)NC2C3CC4CC(C3)CC2C4)cnn1-c1ccc(C(=O)O)cc1", + "CC(=O)Nc1ccc(C(=O)N(C)C2(C(=O)Nc3c(C)cccc3C)CCCCC2)cc1", + "CC(C)(C)OC(=O)N1CCC(C(CO)n2c(-c3ccccc3)nc3ccccc32)CC1", + "O=C(c1cccc(-c2ccc(N3CCCCCC3)nc2)c1)N1CCC2(CC1)OCCO2", + "CN(C)c1ccc(C(=O)N2CCCC(COc3ccc(C(=O)NC4CC4)cc3)C2)cc1", + "O=S1(=O)CCN(Cc2cc(NCC3CCOCC3)c3[nH]c(-c4ccccc4)cc3c2)CC1", + "COc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n([C@H](C)C2CCOCC2)c2ccccc12", + "CC1(C)CC(c2cccc(N3CCOCC3)c2)Nc2ccc(C(=O)NS(=O)(=O)C3CC3)cc21", + "CCc1cc(-c2noc(-c3cc(OC)nc(C4CCCC4)c3)n2)cc(C)c1OC[C@@H](O)CO", + "COc1ccc(C(CNC(=O)c2cccc(N3C(=O)CCS3(=O)=O)c2)N2CCC(C)CC2)cc1", + "Cc1c(CC(=O)N[C@H](CCCNC(N)=O)C(=O)O)c(=O)oc2c(C)c3occ(C(C)(C)C)c3cc12", + "COc1ccc2[nH]cc(CN3CCCC4(CCN(c5nc(C)cc(C)n5)CC4)C3=O)c2c1", + "CCn1cc(C2C(C(=O)Nc3cc(C)ccn3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c(C)n1", + "CC(=O)c1ccc(N2CCN(C(=O)C3CCN(c4cc5c(nn4)CCC5)CC3)CC2)cc1", + "Cc1ccc2nc(COc3ccccc3C(=O)NCCCN3CCCC(C(N)=O)C3)cn2c1", + "Cc1ccc(NC(=O)Nc2ccc(NC(=O)N3CCC(C(=O)NCC4CC4)CC3)cc2)cc1", + "COc1cc(OC)cc(C(=O)N2CCCC3(C2)Nc2cccnc2N=C3NC2CCCC2)c1", + "CCc1nc2cc(N3CCCC(C(=O)Nc4ccc(OC)cc4OC)C3)cnc2nc1CC", + "CCOC(=O)C1CCN(C(=O)C2CCN(c3ncnc4c3sc3nc(C)cc(C)c34)CC2)CC1", + "Cc1ccc(C(=O)Nc2cnc(N3CCC(C(N)=O)(N4CCCCC4)CC3)c(C(=O)O)c2)cc1", + "COc1ccc(-c2ccc3c(N4CCOCC4)nc(N4C[C@@H](C)O[C@@H](C)C4)nc3n2)cc1CO", + "O=C(NCCN1CCOCC1)Nc1ccc(C(=O)/C=C/c2cccc(N3CCOCC3)n2)cc1", + "COc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)cc1CO", + "COc1cc(N(C)CCN(C)C)c(N)cc1Nc1nccc(-c2cn(C)c3ccccc23)n1", + "Cc1nnc2ccc(N3CCC(OCC#CCN4CCN(c5ccccc5)CC4)CC3)nn12", + "COc1nn(C)cc1Nc1nccc(-c2c[nH]c3c(NC(=O)[C@@H](C)N4CCN(C)CC4)cccc23)n1", + "CC(=O)OCC(=O)[C@@]12N=C(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C", + "CCC(=O)O[C@]1(C(=O)CCl)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C", + "CCc1nn(CCCN2CCN(c3cccc(Cl)c3)CC2)c(=O)n1CCOc1ccccc1", + "C[C@H](Cc1cc2c(c(C(N)=O)c1)N(CCCO)CC2)NCCOc1ccccc1OCC(F)(F)F", + "CC(=O)N1CCN(CCOc2ccc(C3CCN(C4=Nn5c(nnc5C(F)(F)F)CC4)CC3)cc2)CC1", + "CCc1cc(F)c2nc(N3CCC(NC4CCOCC4)CC3)c(-c3nc(C)no3)c(C)c2c1", + "CC[C@]12C=CCN3CC[C@@]4(c5ccc(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)OC)[C@@H]1OC(C)=O)[C@@H]32", + "COc1ccc(C2c3cc(OC)c(OC)cc3CCN2C(=O)N[C@@H](CC(C)C)C(=O)O)cc1", + "Cc1ccccc1CN1CCC(N2CCC(n3c(=O)[nH]c4ccccc43)CC2)CC1", + "Cc1[nH]c(C(=O)N2CCC(CC(=O)NCCc3c[nH]c4ccccc34)CC2)c(C)c1C", + "COc1cccc(Oc2nccnc2N2CCC(C(=O)NCCC3=CCCCC3)CC2)c1", + "COc1cccc(C(=O)N2CCC3(C2)NCc2ccccc2N=C3NC(C)(C)C)c1OC", + "COc1ccc(-n2c(NCCCN3CCOCC3)nc3sc4c(c3c2=O)CCCCC4)cc1", + "COC[C@H](NC(=O)c1cnc(C)s1)C(=O)N[C@@H](COC)C(=O)N[C@@H](Cc1ccccc1)C(=O)[C@@]1(C)CO1", + "CN1CCN(c2ccc(-n3cc(-c4ccncc4OCC4CCNCC4)cn3)cc2)CC1", + "Cc1cc(C)nc(-n2nc(C(C)(C)C)cc2OCC(=O)N2CCN(c3ccccc3)CC2)n1", + "CCOc1ccc(-n2nnnc2CN2CCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)cc1", + "CC(C)CCNC(=O)C1(C)Cn2nc(C(=O)NCCc3c[nH]c4ccccc34)cc2C(=O)N1C", + "CNC(=O)c1nn(C)c2c1C(C)(C)Cc1cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc1-2", + "COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C\\CO)[C@@H]1CC(=O)OCCc1ccc(O)cc1", + "COc1c2c(c(C)c3c1C(=O)OC3)O[C@@]1(C)CCC3(C(C)(C)O)OC(=O)CC[C@]3(C)[C@H]1C2", + "C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)O", + "COc1c2c(c(C)c3c1C(=O)OC3)OC1(C)CC(O)C34OC(O)(CCC3(C)C1C2)OC4(C)C", + "COC(=O)C1(C)CCC(OC(C)=O)C2(C)c3c(O)cc(C(C)C)cc3C(=O)C(OC(C)=O)C12", + "CCC1NC(=O)C2C(Cl)C(Cl)CN2C(=O)C(CC)NC(=O)CC(c2ccccc2)NC(=O)C(CO)NC1=O", + "CCC1NC(=O)C2C(Cl)C(Cl)CN2C(=O)C(C(C)O)NC(=O)CC(c2ccccc2)NC(=O)C(CO)NC1=O", + "CC(C)C1CCC(C(=O)N[C@H](Cc2ccccc2)C(=O)NCc2ccccn2)CC1", + "CC(C)C1CCC(C(=O)N[C@H](Cc2ccccc2)C(=O)NCc2cccnc2)CC1", + "Cc1cccc(OC(C)C(=O)N2CCC(Cn3nc4c(cc3=O)CCCC4)CC2)c1C", + "CCC(C)[C@H](NC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)C(=O)OC", + "CC1CN(CC2CCN(Cc3ccccc3)CC2)C(=O)N(c2cccc(C(=N)N)c2)C1", + "CNC(=O)N1N=C(c2ccc(N3CCN(C)CC3)cc2)c2cc(OC)c(OC)cc2C[C@@H]1C", + "CNC(=O)N1N=C(c2ccc(N3CCN(C)CC3)cc2)c2cc(OC)c(OC)cc2CC1C", + "CCC(NC(=O)CC(NC(=O)C(CO)NC(=O)C(CC)NC(=O)c1ccc[nH]1)c1ccccc1)C(=O)O", + "CCCCNc1ncc(C(=O)NCc2ccc(-n3ccnc3)cc2)c(NC2CCC(O)CC2)n1", + "COc1nnc2ccc(N3CCC(c4ccc(OCCN5CCN(C)C(=O)[C@H]5C)cc4)CC3)nn12", + "O=C(/C=C/C=C/CCCCCC/C=C/c1ccc2c(c1)OCO2)N1CCCCC1", + "CC(C)c1ccc(CN(C(=O)c2ccc(C(C)(C)C)cc2)C2CCS(=O)(=O)C2)cc1", + "CC(=O)OC1CC2(C)C(CCC(C)C23Cc2c(O)cc4c(c2O3)CNC4=O)C(C)(C)C1O", + "CC(=O)O[C@@H]1C(O)C[C@@]2(C)C(CC[C@@H](C)C23Cc2c(O)cc4c(c2O3)CNC4=O)C1(C)C", + "CC(=O)OC1C[C@@]2(C)[C@@H](CC[C@@H](C)[C@]23Cc2c(O)cc4c(c2O3)CNC4=O)C(C)(C)[C@@H]1O", + "CC(C)OC(=O)CCC/C=C\\C[C@@H]1[C@@H](/C=C/C(F)(F)COc2ccccc2)[C@H](O)C[C@@H]1O", + "CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C2CCN(C)CC2)cc1", + "CCN(CC)CCOc1ccc2c(c1)C(=O)c1cc(OCCN(CC)CC)ccc1-2", + "CCOc1cc(C(=O)NCCc2ccc3c(c2)CCCN3C)cc(OCC)c1OCC", + "Cc1cc(OC(C)C(=O)NC2CC(C)(C)NC(C)(C)C2)c2c3c(c(=O)oc2c1)CCC3", + "CC(C)N1CCN(CC#CCOC2CCN(c3ccnc4ccccc34)CC2)CC1", + "COc1ccccc1N1CCN(CCN(C(=O)C2CCCCC2)c2ccccn2)CC1", + "CN(C)CCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)cc1", + "CCCCN1CCN(C(=O)C2CC(=O)N(c3ccc4c(c3)CCN4C(=O)C3CC3)C2)CC1", + "CC(=O)N1CCc2cc(N3CC(C(=O)N4CCN(C5CCCCC5)CC4)CC3=O)ccc21", + "CC(C)c1ccc(S(=O)(=O)Nc2cnc(N3CCCC(CN4CCCC4)C3)c(C(=O)O)c2)cc1", + "COc1ccc(C)cc1NC(=O)CSc1nc(=O)n(CCCN2CCOCC2)c2c1CCCC2", + "CC(=O)N1CCN(Cc2ccc([C@H](C)Nc3nccc(N4C(=O)OC[C@@H]4C(C)C)n3)cc2)CC1", + "CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1)C1CCCCC1", + "CO[C@@H]1[C@H](OP(=O)(OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C[C@@H]2O)SCOC(=O)OC(C)C)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O", + "CNc1nc(-c2ccc3c(N)n[nH]c3c2)cc(N2C[C@@H](C(=O)NC3CCCCC3)CC[C@H]2C)n1", + "CN1C(=O)c2cc(C(=O)N3CCN(c4ncccn4)CC3)nn2CC1(C)C(=O)NC1CCCCCC1", + "CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1", + "C/C=C(/C)C(=O)O[C@H]1C(C)=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]12O)[C@H]1[C@@H](C[C@H]3C)C1(C)C", + "CC(=O)OC1C(O)CC2(C)C(CCC(C)C23Cc2c(O)cc(CO)c(C=O)c2O3)C1(C)C", + "C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)O", + "COc1c2c(c(C)c3c1C(=O)OC3)OC1(C)CC(O)C(C(C)(C)O)C(C)(CCC(=O)O)C1C2", + "COc1c2c(c(C)c3c1C(=O)OC3)O[C@@]1(C)CC(O)C(C(C)(C)O)[C@](C)(CCC(=O)O)[C@H]1C2", + "CCN(CC)Cc1ccc(C(=O)N(CCc2ccccc2OC)[C@@H]2CCNC2)cc1", + "CN1CCN(CC#CCOC2CCN(C(=O)C3CCCc4ccccc43)CC2)CC1", + "COc1ccc2[nH]cc(CCNC(=O)CC3CCN(C(=O)C4CCCCC4)CC3)c2c1", + "CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1", + "Cc1nnc(N2CCC(OCC#CCN3CCN(C(C)C)CC3)CC2)c2ccccc12", + "Cc1cc(N2CCCC2)nc(N2CCN(CC(=O)N3CCN(c4ccccc4)CC3)CC2)n1", + "COc1ccc(C2(CCNCc3ccc(OC)c(OC)c3)CCOC(C)(C)C2)cc1", + "CC1CCC(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C2CCC(O)CC2)CC1", + "C[C@@H]1CCC2C(C)(C)[C@H](O)CC[C@]2(C)[C@@]12Cc1c(O)cc3c(c1O2)CN(CCO)C3=O", + "C/C=C(\\C)C1C=CC2CC(C)CC(C)C2C1/C(O)=C1/C(=O)NC(CC(C)(O)C(=O)O)C1=O", + "CC(C)CN(C[C@@H](OP(=O)(O)O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1", + "CC(C)n1c(=O)c(C(=O)NC2C[C@H]3CC[C@@H](C2)N3C[C@@H](O)CN(C)S(C)(=O)=O)cc2ccccc21", + "CCCOc1ccc(S(=O)(=O)NCCC2CCCN2C)cc1-c1nc2c(CCC)nn(C)c2c(=O)[nH]1", + "OC/C=C/C#CC#C/C=C/CCC(CCO)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O", + "Cc1ncc(F)c(Nc2n[nH]c3c2CN(C(=O)N2C[C@@H](C)N(CC4CCOCC4)C[C@@H]2C)C3(C)C)n1", + "CC1CCN(C(=O)C2c3ccccc3CCN2CC(=O)NCC2CCCCC2)CC1", + "CC(C)C1CCC(C(=O)N[C@H](Cc2ccccc2)C(=O)N2CCC(C(N)=O)CC2)CC1", + "CCOc1cc2c(cc1CNC(=O)N1CCC(CC(=O)NC3CCCC3)CC1)OC(C)C2", + "CCCCCCCCCCCCC(=O)NNC(=O)c1c(O)c2ccccc2n(CC)c1=O", + "C[C@@H](O)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@@]1(Cc1ccccc1)C(=O)N[C@H](C(N)=O)[C@@H](C)O", + "CC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)NCc1ccccc1", + "CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C=C(C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", + "OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O", + "CC(C)C1CCC(C(=O)N[C@H](Cc2ccccc2)C(=O)NCC2CCOCC2)CC1", + "CCC(CC)C(=O)N1CCCC(COc2ccc(C(=O)N3CCC(C)CC3)cc2)C1", + "CNCCN(C)Cc1cn[nH]c1-c1ccc(OC2CC(OCCC3CCOCC3)C2)cc1", + "CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21", + "CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O", + "CC1(C)OC[C@@H](COC(=O)CCc2ccc(OC[C@@H](O)CNCCNC(=O)N3CCOCC3)cc2)O1", + "CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)NCc1ccccc1", + "COC1CCCCC(C)=CC2C=C(C)C(C)C3C(CC(C)C)NC(=O)C23C(=O)C1", + "COC1CC(=O)C23C(=O)NC(CC(C)C)C2C(C)C(C)=CC3/C=C(\\C)CCC(O)C1O", + "COC(=O)/C=C/C(O)C(O)CC/C(C)=C/C1C=C(C)C(C)C2C(CC(C)C)NC(=O)C12O", + "O=C(C1CCN(c2cncnc2N2CCCCC2)CC1)N1CCC(N2CCCCC2)CC1", + "CC(=O)N[C@@H]1C[C@H](NC(C)(C)C)CC[C@@H]1N1CC[C@H](Nc2ncnc3cc(C(C)(C)C)nn23)C1=O", + "CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@H]21", + "CCN(CC)CCO[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1", + "CCN1C[C@]2(COC)CC[C@H](O)[C@@]34C5C[C@@H]6[C@@H](OC)C[C@@](O)(C5[C@H]6OC)[C@@](O)([C@@H](OC)C23)[C@@H]14", + "CCN1C[C@]2(COC)[C@H](O)C[C@H](OC)[C@]34C1[C@H]([C@H](OC)[C@H]23)[C@]1(O)[C@H]2[C@@H](O)[C@](O)(C[C@H]24)[C@@H](OC)[C@@H]1O", + "C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O", + "O=C1CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCNC(=O)CCC(=O)N(O)CCCCN1", + "CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCC(=O)O", + "CC[C@H](C)[C@H](N)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)O)[C@@H](C)CC", + "CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN", + "O=C(CNC(=O)c1ccc(C2=NOC(c3cc(Cl)cc(C(F)(F)F)c3)(C(F)(F)F)C2)c2ccccc12)NCC(F)(F)F", + "O=C1c2ccccc2C(Cc2ccnc(F)c2)(Cc2ccnc(F)c2)c2ccccc21", + "Cc1ccc2c(Nc3ccc(Cl)cc3)nccc2c1Nc1ncccc1-c1ncnc2nc[nH]c12", + "FC(F)(F)Cn1cc(-c2ccncc2)c(-c2ccc(OCc3ccc4ccccc4n3)cc2)n1", + "Cc1cnc(-c2ccc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3F)c3c2C(=O)NC3)[nH]1", + "O=C(Cn1cc(C(=O)c2ccccc2)c(=O)c2cc3c(cc21)OCCO3)Nc1ccc(F)cc1", + "COc1cc2nccc(Oc3ccc(NC(=O)Cc4ccc(Cl)c(C(F)(F)F)c4)cc3)c2cc1OC", + "COC(=O)C1NC(c2ccc(F)cc2)(c2ccc(F)cc2)C2C(=O)N(c3ccccc3)C(=O)C12", + "Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C", + "Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12", + "O=C1c2ccccc2C(Cc2ccncc2)(Cc2ccncc2)c2ccccc21", + "COc1ccc(-c2cc(=O)n3c4ccccc4n(CC(=O)Nc4ccc5c(c4)OCO5)c3n2)cc1", + "O=C(Cn1nnc(-c2ccncc2)c1-c1ccccc1)Nc1ccc(-c2ccccc2)cn1", + "O=C(/C=C/c1ccc(O)c2oc(-c3ccc(O)c(O)c3)cc12)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O", + "Cn1cc(-c2ccc3c(c2)ncn3-c2cc(NS(=O)(=O)C3CC3)cc(-c3ccc(F)cc3F)c2)cn1", + "Cn1cc(-c2cc(Oc3cc(F)c(NC(=O)C4(C(=O)Nc5ccccc5)CC4)cc3F)ccn2)cn1", + "O=C(Nc1cc(Oc2cc(F)c(NC(=O)C3(C(=O)Nc4ccc(F)cc4)CC3)cc2F)ccn1)C1CC1", + "CC(=O)N(Cc1ccc(F)cc1)C1=C(NCc2ccccc2)C(=O)c2ccccc2C1=O", + "O=C(NCCCc1cn[nH]c1)c1ccc(-c2ccncc2)c(C#Cc2ccc(F)cc2)c1", + "CCc1nn2c(nnc3c(=O)n(CCc4c[nH]c5ccccc45)ccc32)c1-c1ccc(F)cc1", + "COc1ccc2cc(-c3nc(-c4ccc([S+](C)[O-])cc4)[nH]c3-c3ccncc3)ccc2c1", + "O=C(c1ccncc1)N(NC(=O)C(O)(c1ccccc1)c1ccccc1)c1ccccc1", + "O=C(c1ccccc1)c1ccccc1C(=O)N1CCC(Oc2cnc3ccccc3n2)C1", + "O=C(Cn1ncn2nc(-c3cccc4ccccc34)cc2c1=O)N1CCCc2ccccc21", + "Cc1ccc(Nc2cc(-c3cccc(N4C(=O)c5ccccc5C4=O)c3)ncn2)cc1NS(C)(=O)=O", + "CCc1ccc(-c2noc(CSc3nc4cc5c(cc4c(=O)n3Cc3ccncc3)OCO5)n2)cc1", + "O=C(COc1ccc2c(-c3ccccc3)cc(=O)oc2c1)NC(Cc1ccccc1)C(=O)O", + "C#CCN(Cc1cc2c(=O)nc(C)[nH]c2cc1Br)c1ccc(C(=O)NCc2cccnc2)cc1", + "C=CC(=O)Nc1cccc(C)c1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1", + "CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)c(C(=O)NCc3ccccn3)c2)NC(=O)N1", + "C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(Oc4ccnc(C(=O)NC)c4)cc3)ncc2F)c1", + "O=C1OC(c2ccccc2)Cc2cc(C(=O)N3CCC(c4ccccc4F)C3)ccc21", + "COC(=O)C(Cc1ccccc1)NC(=O)c1cc(-c2ccccc2)nc2ccccc12", + "COc1cc(=O)n(-c2ccccc2)cc1C(=O)NC(c1ccccc1)c1ccccc1", + "CCOC(=O)c1nn(-c2cccc(OC)c2)c(-c2ccccc2)c1C(=O)c1ccccc1", + "Cc1coc2cc3oc(=O)c(CC(=O)N[C@H](Cc4c[nH]c5ccccc45)C(=O)O)c(C)c3cc12", + "COc1ccc2[nH]cc(CCNC(=O)c3cc(-c4ccccn4)nc4ccccc34)c2c1", + "O=C(N[C@@H](c1ccccc1)[C@@H](NC(=O)c1ccccn1)c1ccccc1)c1ccccn1", + "Cc1noc(C)c1-c1cnc2c(-c3ccc(C(=O)O)cc3)cn([C@@H](C)c3ccccn3)c2c1", + "Cc1ccc(C2Nc3ccccc3-n3c(-c4ccccc4)c4c(=O)n(C)c(=O)n(C)c4c32)o1", + "N#Cc1nc(-c2cccc3ccccc23)oc1N1CCN(Cc2ccc3c(c2)OCO3)CC1", + "N#Cc1cccnc1N1CCN(C(=O)c2cccc(Cc3n[nH]c(=O)c4ccccc34)c2)CC1", + "COc1cc(OC)cc(-n2c(N)c(-c3nc4ccccc4n3C)c3nc4ccccc4nc32)c1", + "CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(-c3cnc(C)nc3)cc12", + "O=C(Nc1ccc(C2=NCCN2)cc1)c1ccc(C(=O)Nc2ccc(C3=NCCN3)cc2)c(Cl)c1", + "C[C@H](NC(=O)[C@@H](O)c1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21", + "N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)c3ccnc(C(F)(F)F)c3F)CC2)C1", + "CC(=O)Nc1cccc(-n2c(=O)n(C3CC3)c(=O)c3c(Nc4ccc(I)cc4F)n(C)c(=O)c(C)c32)c1", + "Fc1ccc(Nc2nc(Nc3ccc(-c4nc5ccccc5[nH]4)cc3)nc(N3CCOCC3)n2)cc1", + "O=C(O)[C@@H](Cc1ccccc1)Nc1cc(-c2ccc(OCc3ccccc3)cc2)ncn1", + "COc1ccc(C(=O)c2sc(N3CCN(C(=O)c4ccco4)CC3)nc2-c2ccccc2)cc1", + "Cc1noc(C)c1-c1cc(C(O)(c2ccccn2)c2ccccn2)c2nc(C3CC3)[nH]c2c1", + "COc1ccccc1-n1nnc(C(=O)N2CC=C(c3ccccc3)CC2)c1-c1ccccn1", + "CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12", + "CC1(C)C=Cc2cc(CCn3c4ccccc4c4ccccc43)cc(C=O)c2O1", + "CNC1(c2ccc(OC)cc2)Oc2ccccc2C(C#Cc2ccccc2)=C1C", + "COc1ccccc1Cn1cc(C(=O)c2ccc(C)c(C)c2)c(=O)c2ccccc21", + "O=C(O)C[C@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21", + "COc1cc(C(=O)OC(c2ccccc2)c2nccc3ccccc23)cc(OC)c1OC", + "COc1ncc(-c2nc3c(n2C(C)C)[C@H](c2ccc(Cl)cc2)N(c2cc(Cl)cn(C)c2=O)C3=O)c(OC)n1", + "CN1CCCN(C(=O)c2cccc(-c3ccc(/C=C4/C(=O)Nc5ccc(Cl)cc54)o3)c2)CC1", + "Clc1ccc(OCCN2CCN(c3nc4ccccc4c4nc(-c5ccncc5)nn34)CC2)cc1", + "CC(Oc1ccc2ncc(/C=C/C(=O)O)c(C3CC3)c2c1)c1c(Cl)cccc1C1CC1", + "CCOC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccc(Cl)cc3)C2)C1c1ccc2c(c1)OCO2", + "COc1cc(/C=C2\\CC[C@H]3COC[C@@H](c4cc(F)c(F)c(F)c4)N3C2=O)ccc1-n1cnc(C)c1", + "O=C(Cc1cccc(OC(F)(F)F)c1)Nc1ccc(CCCCc2nnc(NC(=O)Cc3ccccn3)[se]2)nn1", + "CN(C(=O)c1ccc(F)cc1C(F)(F)F)C1CCN(c2nnc(-c3ccnn3C)c3ccccc23)CC1", + "OC(c1ccc(-c2ccc(CN3CCN(Cc4ccncc4)CC3)cc2)c(F)c1)(C(F)(F)F)C(F)(F)F", + "O=C(NCc1ccc(F)cc1)N1CCN2C(=O)OC(c3ccccc3)(c3ccccc3)C2C1", + "O=C(O)c1cnc(CN(Cc2ccc(F)cc2)Cc2ccc(OCc3ccccc3)cc2)[nH]1", + "O=C(c1ccc2c(ccn2-c2ccc(F)cc2)c1)N1CC(N2CCN(C(=O)c3nccs3)CC2)C1", + "CC[C@H](NC(=O)c1c(C)c(-c2ccccc2)nc2ccccc12)c1ccccc1", + "O=C1OC2(CCN(C(=O)NC(c3ccccc3)c3ccccc3)CC2)c2ccccc21", + "O=C(Nc1ccccc1)Nc1ccc(-c2ccc(C(=O)[C@@H]3CCC[C@H]3C(=O)O)cc2)cc1", + "COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](c1ccccc1)N1Cc2ccccc2C1=O", + "O=S(=O)(c1ccccc1)N(CCN(c1ccccc1)S(=O)(=O)c1ccccc1)c1ccccc1", + "Cc1c(OCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)ccc2c3c(c(=O)oc12)CCC3", + "O=C(COc1ccc2c3c(c(=O)oc2c1)CCCC3)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O", + "CC(Oc1ccc2c3c(c(=O)oc2c1)CCC3)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O", + "COC(=O)c1sc(N2C(=O)C(=O)C(=C(O)c3ccc(OC)c(C)c3)C2c2ccc(C)cc2)nc1C", + "Cn1cc(C2=C(c3c4n(c5ccccc35)CCC(CN)C4)C(=O)NC2=O)c2ccccc21", + "O=C(C(c1ccccc1)c1ccccc1)N1CCN(c2ccc(-c3ccco3)nn2)CC1", + "O=C(c1n[nH]c(=O)c2ccccc12)N1CCN(C(c2ccccc2)c2ccccc2)CC1", + "COCCn1c(C(=O)NC(c2ccccc2)c2nc3ccccc3[nH]2)cc2ccccc21", + "CNc1nc(-c2cccc(NC(=O)c3ccc(C(=O)OC)cc3)c2)c2cc(OC)c(OC)cc2n1", + "CC(C)NC(=O)COc1cccc(-c2nc(Nc3ccc4[nH]ncc4c3)c3ccccc3n2)c1", + "CC1=C(C(=O)Nc2ccccc2C)C(c2ccccc2OCc2ccccc2)n2nnnc2N1", + "N=C(N)c1ccc2nc(-c3cc(CC(=O)N[C@@H](CC(=O)O)C(=O)O)cc(-c4cc(S(N)(=O)=O)ccc4O)c3O)[nH]c2c1", + "Cc1cc(Nc2ncnc3ccc(NC4=NC(C)(C)CO4)cc23)ccc1Oc1ccn2ncnc2c1", + "O=C(O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1c1c(O)cc(O)c(C(=O)c2ccc(O)cc2)c1O)c1ccc(O)cc1", + "O=C(OC1C(c2c(O)cc(O)c(C(=O)c3ccc(O)cc3)c2O)OC(CO)C(O)C1O)c1cc(O)c(O)c(O)c1", + "O=C(O)[C@H](Cc1ccc(Nc2nccc3ccncc23)cc1)NC1=C(Br)C(=O)C12CCCCC2", + "CCN1CCC(n2cc(CNc3cc(Cl)c4ncc(C#N)c(Nc5ccc(F)c(Cl)c5)c4c3)nn2)CC1", + "CC(C)(O)CC(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)c21", + "Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(O)c3cc(Cl)ccc32)c(C)c1", + "CC(C)[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)cccc1F", + "COc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(S(=O)(=O)Cc3cccc([N+](=O)[O-])c3F)cc2F)nc1N1CCOCC1", + "O=C(CSc1nc2c(c(C(F)(F)F)n1)CCc1ccccc1-2)N1CCN(Cc2ccccc2)CC1", + "COc1ccc([C@@H](Oc2ccc3c(cnn3-c3ccc(F)cc3)c2)[C@H](C)NC(=O)C2CC2)cn1", + "COc1ccc(C(C)NC(=O)CCc2nnc3c4cc(-c5ccc(F)cc5)nn4ccn23)cc1OC", + "CCc1ccc(OCc2ccccc2C(=O)Nc2ccc3nc(C)cc(N)c3c2)cc1", + "C=CC(=O)N1CCC(c2ccc(C(N)=O)c(-c3ccc(Oc4ccccc4)cc3)n2)CC1", + "CC[C@H](NC(=O)c1c(NS(C)(=O)=O)c(-c2ccccc2)nc2ccccc12)c1ccccc1", + "CNC(=O)c1cccc2cc(Oc3ccnc4cc(OCC5(N)CC5)c(OC)cc34)ccc12", + "COc1ccc(C2C(C(=O)Nc3nc4ccccc4s3)=C(C)NC3=C2C(=O)CCC3)c(OC)c1", + "Cc1ccc(C)c(Cn2c(C(O)c3ccncc3)nc3ccc(-c4cnn(C)c4)cc32)c1", + "CN1CCN(c2ccc(-c3ccc(NC(=O)c4cccc5ccccc45)cc3)nn2)CC1", + "O=C(Nc1cc(C2CC2)nn1-c1ccccc1)NC(Cn1ccccc1=O)c1ccccc1", + "CC(=O)N1CCC(NC(=O)c2cc(-c3ccccc3)nc3c2c(C)nn3C)c2ccccc21", + "O=C(NCCc1c[nH]c2ccccc12)C1CCN(c2ncnc3c2oc2ccccc23)CC1", + "Cc1cc(C)n(-c2nc(-c3ccccc3)cc(=O)n2CC(=O)N2CCCc3ccccc32)n1", + "Cc1cccc(C(=O)Nc2c(C(=O)N3CCN(c4ccccn4)CC3)[nH]c3ccccc23)c1", + "C=CC(=O)N1CCC[C@@H](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)nccc32)C1", + "Cc1c(C)n2c3c(=O)n(CC(=O)c4ccccc4)c(=O)n(C)c3nc2n1C(C)c1ccccc1", + "CCOc1cc(C2CC(=O)Nc3c2c(-c2ccccc2)nn3-c2nc(C)cc(C)n2)ccc1O", + "COc1ccccc1C(=O)Nc1ccc(-c2nnc(SCC(=O)Nc3ccc(C)cc3)n2C)cc1", + "Cc1nn(-c2ccccc2)c2c1-c1sc(C(=O)N3CCN(c4ccccn4)CC3)cc1CC2", + "CSCC[C@@H](NC(=O)Cc1c(C)c2cc3c(-c4ccccc4)c(C)oc3cc2oc1=O)C(=O)O", + "CSCC[C@@H](NC(=O)Cc1c(C)c2cc3c(-c4ccc(C)cc4)coc3cc2oc1=O)C(=O)O", + "NC(CCl)=NCCC[C@H](NC(=O)c1ccc(-c2ccccc2)cc1)c1nc2ccccc2[nH]1", + "Cc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(OCCN4CCCC4)cc3)nc12", + "COc1ccc(OCC2c3cc(OC)c(OC)cc3CCN2C(=O)c2cccc(Cl)c2)cc1", + "C#CCOc1c(Cl)cc(C2C3=C(CCCC3=O)N(CCC(=O)O)C3=C2C(=O)CCC3)cc1OC", + "Fc1ccc(C(c2ccc(F)cc2)N2CCN(C/C=C/c3ccccc3)CC2)cc1", + "Cc1c(C(=O)Nc2ccc(N3C[C@@H](C)O[C@@H](C)C3)nc2)cccc1-c1ccc(OC(F)(F)F)cc1", + "CC(C)C(=O)N1CCC(c2cn(C)c3ncc(NC(=O)c4cccc(C#N)c4)c(C(F)(F)F)c23)CC1", + "NC(=O)[C@@H](CC1CC1)[C@@H](CCC(F)(F)F)C(=O)N[C@H]1N=C(c2ccccc2)c2cccc(F)c2NC1=O", + "COc1ccc2[nH]cc(CCNC(=O)c3cc4n(n3)CCCN(Cc3ccc(F)cc3)C4=O)c2c1", + "C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)c(F)c3)nc3[nH]ccc23)c1", + "Oc1ccc2c3c1O[C@H]1c4[nH]c5ccccc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314", + "COc1ccc(C(CNC(=O)COc2ccc(C)cc2)c2c[nH]c3ccccc23)cc1", + "COc1ccc(C(CNC(=O)COc2cccc(C)c2)c2c[nH]c3ccccc23)cc1", + "CCOc1ccccc1C(=O)NCC(c1ccc(OC)cc1)c1c[nH]c2ccccc12", + "CCOc1cccc(C(=O)NCC(c2ccc(OC)cc2)c2c[nH]c3ccccc23)c1", + "COc1ccc(C(CNC(=O)COc2ccccc2C)c2c[nH]c3ccccc23)cc1", + "O=C(C(c1ccccc1)c1ccccc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1", + "CCOc1ccc(C(CNC(=O)c2ccccc2)c2c[nH]c3ccccc23)cc1OC", + "CCOc1ccc(C(=O)NCC(c2ccc(OC)cc2)c2c[nH]c3ccccc23)cc1", + "O=C(NCC1CCCO1)c1cccc(NC(=O)C(c2ccccc2)c2ccccc2)c1", + "COc1ccc(OCC(=O)NCC(c2ccc(OC)cc2)c2c[nH]c3ccccc23)cc1", + "COc1ccc(C(CNC(=O)COc2ccccc2OC)c2c[nH]c3ccccc23)cc1", + "COc1cc(C(=O)NCC(c2ccccc2)c2c[nH]c3ccccc23)cc(OC)c1OC", + "O=C(O)[C@H]1CCCC[C@H]1C(=O)N1CCc2ccccc2[C@H]1CN1C(=O)c2ccccc2C1=O", + "COc1ccc(C(=O)Nc2ccc3c(c2)CN(C(=O)c2ccccc2)CC3)c(OC)c1OC", + "COc1cc(C(=O)N(Cc2ccco2)Cc2cc3ccc(C)cc3[nH]c2=O)cc(OC)c1OC", + "CCCc1cc(=O)oc2cc(C)cc(OCC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)c12", + "CCCc1cc(=O)oc2c(C)c(OCC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)ccc12", + "CCCCc1cc(=O)oc2cc(OCC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)ccc12", + "CCCc1cc(=O)oc2cc(OC(C)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)ccc12", + "Cc1c(C)c2ccc(OC(C)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)c(C)c2oc1=O", + "CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)Oc3ccc4c(c3)CCC4)c3ccccc3)C(=O)N2[C@H]1C(=O)O", + "CCc1cc(=O)oc2c(C)c(OC(C)C(=O)NC(Cc3c[nH]c4ccc(O)cc34)C(=O)O)ccc12", + "O=C(COc1ccc2c3c(c(=O)oc2c1)CCCC3)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O", + "CCCCc1cc(=O)oc2cc(OCC(=O)NC(Cc3c[nH]c4ccc(O)cc34)C(=O)O)ccc12", + "c1ccc(-c2ccc(CNCCNCc3ccc(-c4ccccn4)cc3)cc2)nc1", + "CNC(=O)c1ccc2c(C(=Nc3cccc(CN(C)C)c3)c3ccccc3)c(O)[nH]c2c1", + "COc1ccc2c(c1)c(C1=C(c3c[nH]c4ccccc34)C(=O)NC1=O)cn2CCCN(C)C", + "N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5oc(C(=O)O)cc5c4)CC3)c2c1", + "O=C(c1ccccc1)c1ccccc1C(=O)N1CCN(C(=O)c2cc3n(n2)CCCC3)CC1", + "COc1cccc(NC(=O)c2cnn3c2NC2=C(C(=O)CC(C)(C)C2)C3c2ccccc2)c1", + "CCOC(=O)c1ccccc1NC(=O)NCC(c1cccnc1)c1cn(C)c2ccccc12", + "C/C(=C(\\CCOC(=O)c1ccccc1)SC(=O)c1ccccc1)N(C=O)Cc1cnc(C)nc1N", + "COc1cccc(NC(=O)C2CCCN(c3nc4ccsc4c(=O)n3-c3cccc(OC)c3)C2)c1", + "Cc1ccc(-c2nc3ccc(-c4nc5ccc(N6CCN(C)CC6)cc5[nH]4)cc3[nH]2)cc1", + "COc1ccc(-c2nc3ccc(-c4nc5ccc(N6CCN(C)CC6)cc5[nH]4)cc3[nH]2)cc1", + "C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3ccsc23)c1", + "COc1cc(O)ccc1-c1coc2c(CC=C(C)C)c3c(c(O)c2c1=O)C=CC(C)(C)O3", + "C[C@@H]1CN(C(=O)c2ccc(NC(=O)c3cc(O[C@H](C)c4c(Cl)ccc(F)c4Cl)c(N)nn3)cc2)C[C@H](C)N1", + "CCN(CC)CCOc1ccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)cc1", + "CN(C)C(=O)CCSC(SCCC(=O)O)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1", + "COc1ccc2nc3cc(Cl)ccc3c(Nc3ccc(O)c(CN4CCN(C)CC4)c3)c2c1", + "CC(C)(CO)c1cc2cc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)c(F)cc2n1C[C@@H](O)CO", + "C[C@H](NC(=O)C(=O)Nc1ccccc1C(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F", + "C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(NC4CN(CCF)C4)cc3OC)ncc2C(F)(F)F)c1", + "O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)CN(CC(F)(F)F)C1=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1", + "Cn1cc(-c2cc3c(N4CCN(c5ncc([C@@](C)(N)c6ccc(F)cc6)cn5)CC4)ncnn3c2)cn1", + "Cc1cc(C)cc([C@@H]2CCCN2Cc2ccc(Oc3ccc(C(N)=O)cc3F)cc2)c1", + "O=C(c1nccc2ccccc12)N1CCCN(C2CCN(Cc3ccc(F)cc3)C2=O)CC1", + "COc1ccc(-c2noc(-c3cn(C)c4cc(N5CCC(C)CC5)c(F)cc4c3=O)n2)c(OC)c1", + "O=C(c1nn(-c2ccc(CN3CCOCC3)cc2)c2c1CS(=O)(=O)c1c(F)cccc1-2)N1CCOCC1", + "CC1(C)CCN(CCOc2ccc3[nH]ccc3c2)c2ccc(-c3cccnc3)cc21", + "CC(=O)Nc1ccc(C(=O)N2CCN(c3ccc(C)cc3)CC2c2ccccc2)cc1", + "O=C1COC2(CCN(S(=O)(=O)c3ccc(-c4ccc5cccnc5c4)cc3)CC2)CN1C1CC1", + "COc1c(-c2ccc3cc(NS(C)(=O)=O)ccc3c2)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C", + "CS(=O)(=O)N(Cc1ccccc1)c1ccccc1C(=O)Nc1ccccc1C(=O)N1CCOCC1", + "Cc1c(Cc2ccccc2)c(NCCN2CCOCC2)n2c(nc3ccccc32)c1C#N", + "OC(COc1ccccc1)CN1CCN(c2nc(-c3cccnc3)nc3ccccc23)CC1", + "c1ccc(-c2nn3c(c2-c2ccnc4cc(OCCN5CCOCC5)ccc24)CCC3)nc1", + "N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5oc(C(N)=O)cc5c4)CC3)c2c1", + "O=C(NCCCN1CCOCC1)c1cc(-c2ccccc2)nc2n[nH]c(-c3ccccc3)c12", + "COc1ccc(-n2ncc(C(=O)N3CCN(Cc4ccccc4)CC3)c2-n2cccc2)cc1", + "O=C(Cn1c(=O)n(-c2ccccc2)c2ncccc21)NC1CCN(Cc2ccccc2)CC1", + "COc1ccccc1C(=O)N1CCCC2(C1)Nc1cccnc1N=C2NCc1ccccc1", + "N#Cc1cc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)ccc1OC1CCOCC1", + "COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(N4CC(C)CCC4=O)cc2)CC3)cc1", + "COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(N4C(=O)CCCC4C)cc2)CC3)cc1", + "CCn1c(SC(C)C(=O)NC(c2ccccc2)c2ccccc2)nnc1-c1ccc(N)cc1", + "Cc1ccc(C)c(Nc2nc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)nc3nccnc23)c1", + "COc1ccc(C(=O)N2CCc3cc(OC)c(OC)cc3C2c2ccccc2)cc1OC", + "Cc1c(OC(C)C(=O)N[C@@H](Cc2ccccc2)C(=O)O)ccc2c3c(c(=O)oc12)CCCC3", + "Cc1cc(=O)oc2c3c(cc(OCC(=O)N[C@H](Cc4ccccc4)C(=O)O)c12)OC(C)(C)CC3", + "CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O", + "Cc1ccc(Cl)cc1N1CCN(C(=O)c2ccc(N(Cc3ccccc3)S(C)(=O)=O)cc2)CC1", + "Cc1c(C(=O)Nc2cccc(C(F)(F)F)c2)cc(-c2ccccc2)n1CCCN1CCOCC1", + "CCC[C@H](Oc1cc(C)c(-n2cc(C(F)(F)F)cn2)c(C)c1)c1ccc(C(=O)NCCC(=O)O)cc1", + "CC(C)(C)OC(=O)N1CCN(C(=O)n2cc(-c3ccc(OC(F)(F)F)cc3)nn2)C(Cc2ccccc2)C1", + "CC(C)(C)OC(=O)N1CCN(C(=O)n2ncc(-c3ccc(OC(F)(F)F)cc3)n2)C(Cc2ccccc2)C1", + "Cc1ccc2c(c1)C(=O)N(CCCC(=O)N1CCC(C(=O)NCc3ccc(F)cc3)CC1)C2=O", + "O=C(C1CCN(c2ccc(-c3ccccc3)nn2)CC1)N1CCN(c2ccccc2F)CC1", + "Fc1ccccc1N1CCN(c2ncc3c(n2)CCN(Cc2ccc4c(c2)OCCO4)C3)CC1", + "O=C(C1CCN(c2ncccc2-c2nc(-c3cccc(F)c3)no2)CC1)N1CCC2(CC1)OCCO2", + "C(=C/c1ccccc1)\\CN1CCN(C(c2ccccc2)c2ccccc2)CC1", + "Cc1cccc(C)c1OCC(=O)Nc1cccc(NC(=O)COc2c(C)cccc2C)c1", + "Cc1cc(=O)oc2cc(OC(C)C)c(CCC(=O)NCCc3c[nH]c4ccccc34)cc12", + "CCOc1cc(NC(=O)c2ccccc2)c(OCC)cc1NC(=O)CCc1ccccc1", + "CCOc1ccccc1NC(=O)c1ccc(OCC(=O)Nc2ccccc2C(C)C)cc1", + "Cc1cc(C)cc(Oc2coc3cc(OCC(O)Cn4nc(C)c(C)c4C)ccc3c2=O)c1", + "COc1cccc(CN(C(=O)c2cc(-c3ccc4c(c3)CCCC4)on2)C2CCS(=O)(=O)C2)c1", + "C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3Cc4c([nH]c5ccccc5c4=O)[C@@H]3C[C@H]21", + "CC#Cc1cncc(-c2ccc3c(c2)[C@]2(N=C(C)C(N)=N2)C2(CCC(OC)CC2)C3)c1", + "CC#Cc1cncc(-c2ccc3c(c2)[C@@]2(N=C(C)C(N)=N2)C2(CCC(OC)CC2)C3)c1", + "Cc1ccccc1-c1ccc(N2CCC(C(=O)N3c4ccccc4CC3C)CC2)nn1", + "Cc1cc(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)nc(C2CC2)n1", + "Nc1ccccc1NC(=O)c1ccc(CCCC(=O)Nc2ccc([C@@H]3C[C@H]3N)cc2)cc1", + "COc1ccc2[nH]cc(/C=C3\\C(=O)Nc4ccc(NC(=O)CCN5CCCCC5)cc43)c2c1", + "Cc1ccc(-c2noc(C3CCCN3C(=O)C3CC(=O)N(c4ccc(C)c(C)c4)C3)n2)cc1", + "Cc1ccc(-c2cc(C(=O)NCCc3c[nH]c4ccccc34)nn2C2CCS(=O)(=O)C2)cc1C", + "COCCCNC(=O)c1cc(-c2ccc(OC)c(OC)c2)nc2n[nH]c(-c3ccc(OC)cc3)c12", + "COC(=O)C(CC1(O)c2ccccc2N2C(=O)C(CC(C)C)NC21)n1cnc2ccccc2c1=O", + "CCCCOc1ccc(-c2ccc(=O)n(Cc3nc(-c4cc(OC)c(OC)c(OC)c4)no3)n2)cc1", + "c1ccc(CN(CCN(Cc2ccccn2)Cc2ccccn2)Cc2ccccn2)nc1", + "CC(C)N1CCN(Cc2cnc(-c3cc(-c4cccc5[nH]ccc45)cc4[nH]ncc34)o2)CC1", + "Cc1nnc2ccc(N3CCCN(C(=O)CC(c4ccccc4)c4ccccc4)CC3)nn12", + "CCCCOc1ccc(-c2cc3c4nnc(CCC(=O)NCCc5cccs5)n4ccn3n2)cc1", + "CC(C)OC(=O)CNc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2cccnc2)n1", + "COc1cc(C(=O)c2ccc(-c3csc(NC(=O)[C@@H](N)C(C)C)n3)cc2-n2cncn2)cc(OC)c1OC", + "Cc1nc(Nc2cnn(C3CCNCC3)c2)nc2c1N(C)C(=O)c1cc3ccccc3cc1N2C", + "CCn1nc(C2CC2)cc1Nc1nc(C(=O)NC)nc2[nH]c3cc(-c4c(C)noc4C)c(OC)cc3c12", + "CC(C)=CCc1c(O)cc(O)c2c(=O)c(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(-c3ccc(O)cc3)oc12", + "O=c1c(O[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12", + "O=c1cc(-c2ccc(O)c(O)c2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12", + "O=c1cc(-c2ccc(O)c(O)c2)c2c(OC3OC(COC4OCC(O)C(O)C4O)C(O)C(O)C3O)cc(O)cc2o1", + "O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O[C@@H]3O[C@H](COC4OCC(O)C(O)C4O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12", + "O=c1cc(-c2ccc(O)c(O)c2)c2c(O[C@@H]3O[C@H](CO[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)cc2o1", + "O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12", + "C=CC(C)(C)c1cc(C2COc3cc4c(c(O)c3C2=O)C=CC(C)(C)O4)c(OC)cc1O", + "COc1c(C2COc3cc4c(c(O)c3C2=O)C=CC(C)(C)O4)ccc(O)c1CC=C(C)C", + "COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl", + "COc1ccc(S(=O)(=O)N(CCO)c2ccccc2CN(C)C/C=C/c2ccc(Cl)cc2)cc1", + "COC(=O)c1ccc2c(=O)n(-c3ccc(Cl)cc3)c(N3CCN(C4CCCCC4)CC3)nc2c1", + "C=CCNc1nc(NCC=C)nc(N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)n1", + "CC(C)c1nc2c(c(=O)n1CC(=O)NCc1ccc(F)cc1)CCN(Cc1ccccc1)C2", + "O=C(Cc1ccc(-c2ccc(OCCN3CCOCC3)cc2)cn1)NCc1ccccc1", + "C=CC(C)(C)c1[nH]c2cc3c(cc2c1CC1NC(=O)C2=CCCN2C1=O)C=CC(C)(C)O3", + "CC1(C)C=Cc2c(ccc3c2N=C2C(C)(C)[C@@H]4C[C@]56CCCN5C(=O)[C@@]4(C[C@]23O)NC6=O)O1", + "COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)N1Cc2ccccc2C1=O", + "CC(C)Cn1c(=O)c(-c2ccc(C(=O)N3CCC4(CC3)OCCO4)cc2)nc2ccccc21", + "CC1(C)C=Cc2c(ccc3c2[N+]([O-])=C2C3(O)CC34NC(=O)C5(CCCN5C3=O)CC4C2(C)C)O1", + "COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1", + "O=C(C1CCCN(c2ccc(-c3ccccc3)nn2)C1)N1CCN(c2ccccc2)CC1", + "CC1(COc2ccc3c(c2)ncn3-c2ccc3cccc(N4CCC(N)CC4)c3n2)COC1", + "Nc1nc(NCC2CCC(CNS(=O)(=O)c3cccc4ccccc34)CC2)nc2ccccc12", + "CCc1cccc(NC(=O)CCc2c(C)nc3nc(-c4cc(OC)cc(OC)c4)nn3c2C)c1", + "CCc1nc2c(C)nc(C)cc2n1-c1ccc(CCNC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1", + "COc1cc(C(=O)Nc2ccccc2-c2cn3c(CN4CCNCC4)csc3n2)cc(OC)c1OC", + "CC/C(=C(\\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1", + "CC/C(=C(\\c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1", + "COc1ccc(N2C(=O)C(OCc3ccccc3)C2C2=C(C)CC3C2C3(C)C)cc1", + "CC(C)COc1ccc(C(=O)N(Cc2cccc3ccccc23)C2CCS(=O)(=O)C2)cc1", + "Cc1cc(C)c2oc(C(=O)N(Cc3ccc(C(C)C)cc3)C3CCS(=O)(=O)C3)cc(=O)c2c1", + "Cc1c(Cc2ccccc2)c(=O)oc2c(C)c(OCC(=O)N[C@@H](CC(C)C)C(=O)O)ccc12", + "COCC1OC(OC2OC(=O)C(C(O)c3ccccc3)=C2c2ccccc2)C(NC(C)=O)C(O)C1O", + "CCCCN(CCCC)CCC(O)c1cc2c(Cl)cc(Cl)cc2c2cc(C(F)(F)F)ccc12", + "C=CC(=O)N1CCN(CCCn2c(=O)c(-c3c(Cl)c(OC)cc(OC)c3Cl)cc3cnc(NC)nc32)CC1", + "CCc1cc(C(c2ccc(Cl)cc2)N2CCN(CCO)CC2)c(NC(=O)c2ccccc2)s1", + "C=CC(=O)Nc1cccc(CNc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc2Cl)c1", + "CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2=CN1C(CCC(=O)O)C(=O)O", + "C[C@H]1C[C@@H](n2c(Nc3ccc(OC(F)(F)F)cc3)nc3cc(CCC(=O)O)ccc32)CC(C)(C)C1", + "CCN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4cc(NC)ncn4)cc3)cc2C(F)(F)F)CC1", + "O=C(C1CCN(Cc2cc3ccccc3n2Cc2cccc(F)c2)CC1)N1CCCC1", + "CCN(CCO)CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2c1", + "CN(C)c1ccc(CN(CC2CCCO2)C(=O)Cc2cccc3ccccc23)cc1", + "Cc1ccccc1-n1ncc(C(=O)NC2CC3(CCN(C)CC3)Oc3ccccc32)c1C", + "NC(=O)C1CCCN(c2ccc(C(=O)N3CCC(c4cc5ccccc5[nH]4)CC3)cc2)C1", + "Cc1cc(C)cc(Oc2cc(N3CCC(C(=O)NCCc4ccccc4)CC3)ncn2)c1", + "CCc1ccc(Oc2nccnc2N2CCC(C(=O)NC(C)c3ccccc3)CC2)cc1", + "Cc1nn(-c2ccccc2)c(C)c1S(=O)(=O)N1CCC(C(=O)N2CCc3ccccc3C2)CC1", + "Cc1cc(C)cc(C(=O)N2CCCC(C(=O)NCc3cccc(C4(C)NC(=O)NC4=O)c3)C2)c1", + "COc1cc2c(cc1OC)CC(=O)N(CCC(=O)NC(c1nc3ccccc3[nH]1)C(C)C)C=C2", + "Cc1ccc(S(=O)(=O)N2CCCC(C(=O)N3CCCC3c3nc(-c4ccccc4C)no3)C2)cc1", + "C[C@@H]1CCNC(=O)c2cc3ccc(C(=O)Nc4nc5ccccc5n4CCCN(C)C)cc3n21", + "CO[C@@H](C(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2C1)c1ccccc1", + "CCOc1cc(N2CCC(O)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C", + "COc1ccc(CC(=O)NC(/N=C(\\NC#N)Nc2cccc3ncccc23)C(C)(C)C)cc1OC", + "CN(c1ccnc(Nc2cc(N3CCOCC3)cc(N3CCOCC3)c2)n1)c1cccc2[nH]ncc12", + "COC(=O)C1=COC(O[C@@H]2O[C@H](COC(=O)/C=C/c3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]2O)C2C(CO)=CCC12", + "O=C(/C=C/c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@](O)(CO)[C@H]2O)cc1)c1ccc(O)cc1O", + "O=C(/C=C/c1ccc(O)cc1)c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@](O)(CO)[C@H]2O)cc1O", + "COC(=O)C[C@@H]1C(C(=O)O)=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C1=C\\COC(=O)/C=C/c1ccc(O)cc1", + "COc1cc(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c2c(O)c3c(=O)cc(C)oc3cc2c1", + "Cc1cc(=O)c2c(O)c3c(O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc(O)cc3cc2o1", + "C=C(C)[C@H](CC=C(C)C)Cc1c(O)cc(OC)c2c1O[C@H](c1ccc(O)cc1O)CC2=O", + "COc1c(C2COc3cc(O)c(CC=C(C)C)c(O)c3C2=O)ccc(O)c1CC=C(C)C", + "C=CC(C)(C)c1cc(C2COc3cc(O)c(CC=C(C)C)c(O)c3C2=O)c(OC)cc1O", + "C=C(C)C(CC=C(C)C)Cc1c(O)cc(O)c2c1OC(c1ccc(O)cc1OC)CC2=O", + "C=C(C)[C@H](CC=C(C)C)Cc1c(O)cc(O)c2c1O[C@H](c1ccc(O)cc1OC)CC2=O", + "C=C(C)[C@H](CC=C(C)C)Cc1c(O)cc(OC)c2c1O[C@H](c1ccc(O)cc1O)[C@@H](O)C2=O", + "CC1(C)OC2CC(=O)OCC23C1CC(=O)C1(C)C2=CC(=O)OC(c4ccoc4)C2(C)CCC13", + "CCCCCc1cc2cc(O)cc(Oc3c(O)cc(O)c(C(=O)O)c3CCCCC)c2c(=O)o1", + "CCCCCC(=O)Cc1cc(O)cc2c1C(=O)Oc1cc(O)c(C(=O)O)c(CCCCC)c1O2", + "CC/C=C/C=C/C1(C)OC(OC)=C(C(=O)C2C(C)C(=O)c3cc(OC)c(O)c(O)c3C2(C)O)C1=O", + "CCN1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1", + "Cc1cc(C(=O)Nc2nc3cccc(Cl)c3n2[C@@H]2CCCCN(C(=O)/C=C/CN(C)C)C2)ccn1", + "COc1ccc(C2(O)CCC(N3CC[C@@H](NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)cn1", + "CC1CCN(C(=O)c2ccc(OCC3CCCN(C(=O)c4ccccc4F)C3)cc2)CC1", + "O=C(CCC(=O)N1CCC(N2CCC(Oc3ccccc3F)CC2)CC1)c1ccccc1", + "COc1ccccc1C1CCN(c2nc(C3(F)CC3)nc3ccc(N(C)CCO)cc23)CC1", + "Cn1cncc1CN(CCN(CC1CCCCC1)S(=O)(=O)c1ccccn1)c1ccc(C#N)cc1F", + "CCN(CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2c1)CCOP(=O)(O)O", + "O=C1NCN(c2ccccc2)C12CCN([C@H]1CC[C@@H]3CCCc4cccc1c43)CC2", + "CC(C)(C)NC(=O)[C@@H](c1cccnc1)N(C(=O)c1ccco1)c1ccc(C(C)(C)C)cc1", + "C=CC(C)(C)c1[nH]c2cc3c(cc2c1CC1NC(=O)C2CCCN2C1=O)C=CC(C)(C)O3", + "CC(=O)NCCCOc1ccc(C(=O)N2CCC(N3C(=O)CCc4ccccc43)CC2)cc1", + "C=CC(C)(C)C1(CC2NC(=O)C3CCCN3C2=O)C(=O)Nc2cc3c(cc21)C=CC(C)(C)O3", + "C=CC(C)(C)C12Nc3c(ccc4c3OC(C)(C)C=C4)C1(O)CC1C(=O)N3CCCC3C(=O)N12", + "CCN(CC)c1ccc(CN(C(=O)c2cc(OC)c(OC)c(OC)c2)c2ccccn2)cc1", + "CCC(=O)Nc1ccc2c(c1)CN(C(=O)c1ccccc1OC)C(C(=O)N1CCCCC1)C2", + "CC(NC(=O)C1Cc2ccccc2CN1C(=O)OC(C)(C)C)C(=O)Nc1ccc2c(c1)OCCO2", + "CCOc1cccc(CN2CCc3nc(N4CCN(c5ccccc5)CC4)ncc3C2)c1", + "CN(C)CCCOc1ccc(-c2ccc3ncc4c(c3c2)n(C2CCOCC2)c(=O)n4C)cn1", + "CCOC(=O)C(C)(C)n1cc(-c2ccc3c(c2)OCCn2cc(-c4nc(C)nn4C(C)C)nc2-3)cn1", + "COc1cc(N2CCC(O)CC2)ccc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)c2[nH]cnc2n1", + "CC(C)(C)c1cc(Br)cc([C@H](CC(=O)O)NC(=O)CNC(=O)c2cc(O)cc(NC3=NCC(O)CN3)c2)c1", + "CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C", + "CC(=O)OCC(=O)[C@@]1(OC(C)=O)[C@@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C", + "C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(n3cnc4ccccc43)=CC[C@@H]12", + "CC(C)CN1C(=O)c2ccccc2C(C(=O)NCCc2ccccc2)C12CCCC2", + "CC(C)(CC1Cc2ccccc2C1)NC[C@@H](O)COc1cc(CCC(=O)O)ccc1C#N", + "CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N(CC(=O)O)C1Cc2ccccc2C1", + "CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CCCNC(=O)OC(C)(C)C)C(=O)O", + "COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C(=O)O)C(C)C)c(=O)cc1[C@@H](NC(C)=O)CC2", + "Cc1ccccc1Cn1cc(-c2ccncc2)cc1C(=O)N1CCN(CC(C)C)CC1", + "CCCCN1CC(c2nc3ccccc3n2CC(=O)N(c2ccccc2)C(C)C)CC1=O", + "Cc1cc(C)cc(NC(=O)CN2CCC(C(=O)NCCc3c[nH]c4ccccc34)CC2)c1", + "COc1cc(CNC(=O)C2CCN(c3nc(C4CCC4)nc4csc(C)c34)CC2)cc(OC)c1", + "Cc1cc(C)c(NC(=O)C2CCN(S(=O)(=O)c3c(C)nn(-c4ccccc4)c3C)CC2)c(C)c1", + "Cc1ccc2[nH]cc(CCNC(=O)c3ccc(N4CCCC4)c(S(=O)(=O)N4CCCC4)c3)c2c1", + "CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)CN1CCN(c2ccc(C)cc2C)CC1", + "COC(=O)c1[nH]c2cccc(OC)c2c1NC(=O)CCN1CCN(c2cccc(C)c2)C(C)C1", + "COC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCN(C(=O)N[C@@H](Cc2ccccc2)C(=O)OC)CC1", + "CCNS(=O)(=O)NC(=O)c1csc(CN(CCCc2ccccc2)C(=O)c2cc(OC)c(C)c(OC)c2)n1", + "Cc1cc(C)nc(-n2nc(C)c(CC(=O)N3CCN(CC=Cc4ccccc4)CC3)c2C)n1", + "Cc1ccc(C)c(-c2cc(C(=O)NC3CCN(c4nc(C)nc5c4CCCC5)CC3)[nH]n2)c1", + "NC(=O)C1CCCN(c2ccc(C(=O)Nc3ccc(N4CCN(C(=O)C5CC5)CC4)nc3)cc2)C1", + "COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H](C)[C@@H](OC(=O)/C=C/c3ccccc3)[C@@H](O)[C@H]12", + "CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2ccc(F)cc2)cs1)C1CCCCC1", + "Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)c(O)c1", + "COc1ccccc1CCC(=O)N1CCCN(C2CCN(Cc3ccccc3)C2=O)CC1", + "CCN(CC)CC(=O)OC1CCN(c2ccc(/C=C(\\C#N)c3ccc(OC)c(OC)c3)s2)CC1", + "CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC(C(C)C(=O)NCc3ccc4c(c3)OCO4)CC2)c1C", + "CC(C)C1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2nnc3ccccn23)CC1", + "CCOC(=O)c1nc(NCCCN2CCN(c3cc(C)ccc3C)CC2)c2ccccc2n1", + "CCOc1ccc(CC(=O)N2CCC3(CC2)Nc2cccnc2N=C3NC2CCCC2)cc1", + "COc1cc(CCc2cc(NC(=O)c3ccc(N4C[C@@H](C)N[C@@H](C)C4)cc3)n[nH]2)cc(OC)c1", + "CC1CCN(S(=O)(=O)c2ccc3c(ccn3CCC(=O)N3CCN(c4ccccn4)CC3)c2)CC1", + "CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(c4cccnc4)=CC[C@@H]32)C1", + "CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)Nc2ccc(O)cc2)C(C)(C)CCC1", + "CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccccc1/C=C/C(=O)OC(C)(C)C", + "Cc1cc(C)c(CNC(=O)c2cc(Cl)c3c(c2C)O[C@@](C)(C2CCC(N(C)C)CC2)O3)c(=O)[nH]1", + "COc1cc(N2CCC(N(C)C)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1", + "CC(CN1CCN(CC(c2ccc(F)cc2)N2CCCC2)CC1)C(=O)c1ccccc1", + "COCc1c(C(C)C)nc(C(C)C)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c1-c1ccc(F)cc1", + "Cc1cccc(CC(=O)N2CCC(N3CCCC3COCc3ccccc3)CC2)c1", + "NC(=O)C1CCCN(c2ccc(C(=O)NC3CCN(CCc4ccccc4)CC3)cc2)C1", + "CC1(C)Cc2c(CN3CCC4(CC3)CCN(C(=O)c3ccc(N)cn3)CC4)cccc2O1", + "O=C(CC1CCCCC1)NC(Cc1ccccc1)C(=O)N1CCN(c2ccccn2)CC1", + "CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc([N+](=O)[O-])cc1)C(C)C", + "NC(N)=NCCCCC(=O)Nc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(=O)O)cc1", + "CC(C)N1CCN(c2ccc(Nc3ncc4cc5n(c4n3)C3(CCCCC3)CNC5=O)nc2)CC1", + "COc1cc(C2c3cc(O)c(OC)cc3CC(CO)C2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O", + "COc1cc(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c2c(O)c(C(C)=O)c(C)cc2c1", + "CC(=O)O[C@H]1[C@H]2O[C@]23[C@@H]2CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]2CC[C@]3(C)[C@H]1c1ccc(=O)oc1", + "COC(=O)C12C(=O)C(C)=C(O)C1(C)C(C)=CC1C34CCC(OC3=O)C(C)(C)C4CCC12C", + "CC(=O)OC1CCC2(C)C(COc3ccc4ccc(=O)oc4c3)C(C)(O)CCC2C1(C)C", + "C[C@H]1C[C@@H]2[C@H]([C@@H](O)C[C@@]3(C)[C@H]2CC[C@]3(O)C(=O)COC(=O)CCC(=O)O)[C@@]2(C)C=CC(=O)C=C12", + "COc1c2c(c(C)c3c1C(=O)OC3)O[C@@]1(C)C[C@@H](O)[C@]34O[C@](OC)(CC[C@]3(C)[C@H]1C2)OC4(C)C", + "COc1c2c(c(C)c3c1C(=O)OC3)OC1(C)CC(O)C34OC(OC)(CCC3(C)C1C2)OC4(C)CO", + "COc1c2c(c(C)c3c1C(=O)OC3)OC1(C)CC(O)C34OC(OC)(CC(O)C3(C)C1C2)OC4(C)C", + "COc1c2c(c(C)c3c1C(=O)OC3)OC1(C)CC(O)C34OC(OC)(OC3(C)C)C(O)CC4(C)C1C2", + "CC(=O)O[C@H]1[C@H](C)[C@@H](O)[C@H]2[C@@H]1C=C(C(=O)O)[C@H]1C[C@@H]3[C@H]([C@H]21)[C@H]1C(=O)O[C@@H]2CC[C@@]3(C)O[C@]1(O)[C@@H]2C", + "CC(C)OC(=O)CCC/C=C\\C[C@@H]1[C@@H](/C=C/[C@@H](O)COc2cccc(C(F)(F)F)c2)[C@H](O)C[C@@H]1O", + "CN(C)[C@H]1CN(C2CCc3cccc(F)c32)C[C@@H]1c1ccc(N2CCN(S(C)(=O)=O)CC2)cc1", + "Cc1ccc(NC(=O)Nc2cc([C@H]3C[C@H]3C(=O)O)ccc2N(CC(C)C)CC(C)C)cc1", + "COc1ccc2c3c([nH]c2c1)[C@H](CC(C)C)N1C(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)[C@@H]1C3", + "O=C(C1CCCN(c2ccc(-c3ccccc3)nn2)C1)N1CCN(C2CCCCC2)CC1", + "CCN(CC)S(=O)(=O)N1CCC(C(=O)Nc2cccc(CCc3nc4ccc(C)cc4[nH]3)c2)CC1", + "CCOC(=O)c1[nH]c(C)c(C(=O)N2CCC(CC(=O)N3CCN(c4ccccn4)CC3)CC2)c1C", + "C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCO", + "CC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](Cc1ccccc1)C(N)=O", + "CCN(CC)CCCNC(=O)C1CCCN(c2nnc(C)c3c(C)n(-c4ccc(Cl)cc4)nc23)C1", + "CCn1c(N2CCCC(C(=O)NCC3CCN(Cc4cccc(F)c4)CC3)C2)cc(=O)n(C)c1=O", + "COc1ccc(CCNCCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC", + "CC(C)c1c2cc(-c3ccnc(NC4CCC(NC5CCOCC5)CC4)n3)ccc2nn1C", + "O=C(NC1CCN(Cc2ccccc2)CC1)C1CCN(c2cncnc2N2CCCC2)CC1", + "CN1CCC(N2CCN(C(=O)c3ccnc(N4CCNC(c5ccccc5)C4)c3)CC2)CC1", + "O=C(NCCCNc1nc(Nc2cccc(CN3CCOCC3)c2)ncc1C1CC1)C1CCC1", + "CCOc1cc(N2CCC(O)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)CCC(=O)N2C", + "CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CCN(C(=O)OC(C)(C)C)C3)cc1", + "CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(COC(=O)c2cc(O)c(O)c(O)c2)C(O)C(O)C1O", + "CC(=O)O[C@H]1C[C@]2(O)[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1c1ccc(=O)oc1", + "COC(=O)CCC1(C)C(C(C)(C)O)C(O)CC2(C)Oc3c(C)c4c(c(OC)c3CC21)C(=O)OC4", + "CCN1CCN(CCNC(=O)c2cccc(-c3ccc(N4CCCCCC4)nc3)c2)CC1", + "Cc1ccc(-c2ccc(N3CCCC(C(=O)NCCN(C)C4CCCCC4)C3)nn2)cc1", + "C=CCN1C[C@H](C(=O)N(CCCN(C)C)C(=O)NCC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21", + "Cc1c(C)c(NCC(=O)N(C)C2CCN(Cc3ccc(C(N)=O)cc3)CC2)c(C)c(C)c1N", + "CCCOc1ccc(S(=O)(=O)N2CCN(CCO)CC2)cc1-c1nc(=O)c2c([nH]1)c(CCC)cn2CC", + "Nc1cc(CN2CCOCCOCCN(Cc3cccc(C(=O)O)n3)CCOCCOCC2)nc(C(=O)O)c1", + "CC(C)C(=O)Oc1ccc(CO)cc1[C@H](CCN(C(C)C)C(C)C)c1ccccc1", + "CC(C)CNC(=O)/C=C/C=C/CCCCCCCC/C=C/c1ccc2c(c1)OCO2", + "COC1CCC(N(C(=O)C2CCC(C)CC2)c2cc(C3=CCCCC3)sc2C(=O)O)CC1", + "CCOC(=O)OC[C@H]1O[C@@H](Oc2nn(C(C)C)c(C)c2Cc2ccc(OC(C)C)cc2)[C@H](O)[C@@H](O)[C@@H]1O", + "CC(C)CNc1nc(N2CCN(CC3CCCOC3)CC2)ncc1C(=O)NCc1ccccc1", + "NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)C12CC3CC(CC(C3)C1)C2", + "COc1cc(-c2nn(CCN3CCC(N(C)C)CC3)c3ncnc(N)c23)ccc1NC(=O)OC(C)(C)C", + "COC(=O)C12C(=O)C(C)=C(O)C1(C)C(C)=CC1C3(CO)CCC(O)C(C)(C)C3CCC12C", + "CC(=O)O[C@H]1[C@H](OC(=O)C(C)C)[C@]2(C)OC3(CC[C@]2(C)[C@H]2CCC[C@]4(CO4)[C@]12C)COC(=O)C3", + "CC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)NCc1cccc(OC)c1", + "C/C(=C\\c1csc(C)n1)[C@@H]1C[C@@H]2O[C@@H]2CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1", + "Cc1cc(OCCCNCCC(N)=O)ccc1Cc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)n[nH]c1C(C)C", + "C/C(=C\\CCC(C)CCO)C(=O)OC1(C)CCC2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3O)C21", + "C/C(=C\\CCC(C)CCO)C(=O)OC[C@H]1O[C@@H](O[C@@H]2OC=C(C(=O)O)[C@H]3CC[C@](C)(O)[C@@H]23)C(O)[C@@H](O)C1O", + "C/C(=C\\CCC(C)CCO)C(=O)O[C@@H]1[C@@H](O)[C@H](OC2OC=C(C(=O)O)C3CCC(C)(O)C23)O[C@H](CO)[C@H]1O", + "CN[C@H](CNC(=O)N1CCC[C@@H]([C@@H](OCCNC(=O)OC)c2cccc(Cl)c2)C1)C[C@H]1CCCOC1", + "CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)NCc1cccc(OC)c1", + "CCCCCCCCCCCCCCCC(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2C#N)c(=O)n1", + "Cc1ccccc1N1CCN(S(=O)(=O)CC23CCC(C[C@@H]2NC(=O)[C@@H](N)CCS(C)(=O)=O)C3(C)C)CC1", + "COc1cc2c(NC3CCN(C)CC3)nc(N3CCCN(C)CC3)nc2cc1OCCCN(C)C", + "CCCCCCCC/C=C\\CCCCCCCC(=O)NCc1cccc(OC)c1", + "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", + "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C", + "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", + "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", + "CC(O)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C)C(=O)NC(C(=O)O)C(C)C)C(C)C)C(C)C)C(C)C", + "CCCCCCCCCCCCCCCCCC(=O)NCc1cccc(OC)c1", + "C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", + "C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C", + "C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", + "C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", + "C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", + "C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C", + "C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C", + "O=C1CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCNC(=O)CCC(=O)N(O)CCCCCN1", + "CC(C)(C)OC(=O)CN1CCNCCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC1", + "CCCCCC(O)CC(O)CC(=O)OC(CCCCC)CC(O)CC(=O)OCC(O)C(O)C(O)C(O)CO", + "CCCCC(CC)CN=C(N)NC(N)=NCCCCCCN=C(N)NC(N)=NCC(CC)CCCC", + "N#Cc1c(Oc2ccc(F)c(NC(=O)Cc3cccc(C(F)(F)F)c3)c2)ccc2nc(NC(=O)C3CC3)sc12", + "Cc1ccc(Oc2nc3cc(-c4ccc(-c5ccccc5)cc4)c(Cl)cc3[nH]2)cc1C(=O)O", + "Cc1ccc2c(Nc3cccc(OC(F)(F)F)c3)nccc2c1Nc1ncccc1-c1ncnc2nc[nH]c12", + "COc1cc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2OC)=NC3)ccc1C(=O)O", + "Nc1ccc(Oc2ccc(C(c3ccc(Oc4ccc(N)cc4)cc3)(C(F)(F)F)C(F)(F)F)cc2)cc1", + "COc1ccc(C(=O)O[C@H]2C=COC=C3C=C4C(=O)N(C)C(=O)C(=O)N4[C@@H]32)cc1Oc1cc(C=O)ccc1O", + "O=C(Nc1ccccc1)c1ccc(Nc2nnc(-c3ccc(O)cc3)c3ccccc23)cc1", + "Cc1ccc(F)cc1C(=O)Nc1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)c(Cl)c1", + "CN1C(=O)C(Cc2ccc3ccccc3c2)N=C(c2ccc(O)cc2)c2cc(Cl)ccc21", + "CCc1cc2c(cc1-c1cccc(S(=O)(=O)F)c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O", + "C[C@@H](NC(=O)c1cccc(-c2cnc(-c3cc4ccccc4cn3)[nH]2)c1)c1ccc(F)cc1", + "Cc1ccc(N(Cc2ccccc2OC(=O)c2cccnc2)C2=NS(=O)(=O)c3ccccc32)cc1", + "c1ccc(-c2ccc(CNc3nc(-c4ccccn4)nnc3-c3ccccc3)cc2)cc1", + "O=C(OCC(=O)c1cccc2ccccc12)c1cccc(N2C(=O)C3CC=CCC3C2=O)c1", + "COc1ccc(Br)cc1S(=O)(=O)NC(=O)/C=C/c1ccccc1Cc1ccc2ccccc2c1", + "CC(C)N=c1cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1", + "Cn1cncc1[C@@](N)(c1ccc(Cl)cc1)c1ccc2c(c1)c(-c1cccc(Cl)c1)cc(=O)n2C", + "Cn1cncc1[C@](N)(c1ccc(Cl)cc1)c1ccc2c(c1)c(-c1cccc(Cl)c1)cc(=O)n2C", + "Cn1nc(C(=O)N(Cc2ccccc2)Cc2ccc(C(=O)O)cc2)c2c1-c1cc(Cl)ccc1OC2", + "Nc1nc(OC(c2ccc(-c3cccc(F)c3)cc2)C(F)(F)F)cc(-c2ccc(C[C@H](N)C(=O)O)cc2)n1", + "COc1ccc2c(Cc3ccccc3F)c3n(c(=O)c2c1OC)CCc1cc2c(cc1-3)OCO2", + "COc1ccc(C(=O)O[C@H]2C=COC=C3[C@@H](O)C45SSSS[C@@H](C(=O)N4[C@@H]32)N(C)C5=O)cc1Oc1cc(C=O)ccc1O", + "O=C(C1=C(c2ccccc2)SCCO1)N(Cc1cccc2ccccc12)c1ccccn1", + "COc1ccc(C(CNC(=O)c2cc3ccccc3oc2=O)c2c[nH]c3ccccc23)cc1", + "COc1ccc(C(=O)NN2C(=O)C3C4c5ccccc5C(C)(c5ccccc54)C3C2=O)cc1", + "Cn1ncc2c1-c1c(Oc3ccc(OCc4ccc5ccccc5n4)cc3)sc(C(N)=O)c1CC2", + "COC(=O)OCOc1c2n(ccc1=O)N([C@@H]1c3ccccc3SCc3c1ccc(F)c3F)[C@@H]1COCCN1C2=O", + "CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc4[nH]c(=O)cnc34)cc2F)n(-c2cccc(F)c2)n1", + "CNC(=O)c1cc2c(Oc3ccc(NC(=S)NC(=O)Cc4ccccc4)cc3F)ccnc2cc1OC", + "CN(Cc1cccc(-c2ccncc2)c1)C(=O)Oc1ccc(-c2ccc(C(N)=O)cc2)cc1", + "Cc1ccccc1NC(=O)C1CCc2ccccc2N1C(=O)c1ccc2c(c1)C(=O)N(C)C2=O", + "COc1cccc(Cn2c(SCC(=O)NCc3ccccc3)nc3c(oc4ccccc43)c2=O)c1", + "N#Cc1nc(CNC(=O)c2ccccc2C(=O)NCc2ccccc2)oc1NCc1ccccc1", + "CCn1c2ccccc2c2nnc(SCC(=O)OCC(=O)N(c3ccccc3)c3ccccc3)nc21", + "O=C(Nc1cccc2c(=O)cc(-c3nn[nH]n3)oc12)c1ccc(OCCCCc2ccccc2)cc1", + "Cn1cc(-c2cnc(N)c3c(-c4ccc5c(c4)CCN5C(=O)Cc4ccccc4)csc23)cn1", + "Cc1cc(Nc2ccc(NC(=O)c3ccc(Nc4ccnc5ccccc45)cc3)cc2)nc(N)n1", + "COc1cnccc1Nc1nc(-c2nn(Cc3c(F)cc(OCCO)cc3F)c3ccccc23)ncc1OC", + "O=C(Nc1cc(C(F)(F)F)ccc1N1CCN(Cc2ccccn2)CC1)c1ccc(-c2ccncc2)o1", + "CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc4[nH]c(=O)cnc34)cc2F)n(-c2ccccc2)n1", + "Cc1oc2cc3oc(=O)c(CC(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)O)c(C)c3cc2c1C", + "O=C(Nc1ccccc1-c1cn2c(CN3CC[C@@H](O)C3)csc2n1)c1ccc2ccccc2c1", + "N#Cc1nc(Cc2cccc3ccccc23)oc1N1CCN(Cc2ccc3c(c2)OCO3)CC1", + "Cc1oc(-c2ccc(OC(C)C)cc2)nc1Cn1ccn2nc(-c3ccc4c(c3)OCO4)cc2c1=O", + "Nc1ncccc1-c1nc2ccc(-c3ccccc3)nc2n1-c1ccc(C2(N)CCC2)cc1", + "COC(=O)CCCCC(=O)NCCN1C(=O)c2cccc3c(Sc4ccc(Br)cc4)ccc(c23)C1=O", + "C[C@H](NC(=O)C(C)(C)Oc1ccc(C(F)(F)F)cn1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1", + "C[C@@H](NC(=O)C(C)(C)Oc1ccc(C(F)(F)F)cn1)[C@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1", + "O=C(c1ccc(-c2ccc(Cl)cc2)o1)N(Cc1ccccn1)c1ccc(N2CCNCC2)cc1", + "Cc1nc2sccn2c(=O)c1CCN1CCC(=C(c2ccc(F)cc2)c2ccc(F)cc2)CC1", + "Cc1cc(Nc2ncc3c(n2)N(C)C(=O)N(c2cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc2C)C3)n(C)n1", + "N#Cc1cc2cc(CN3CCC(Nc4ncnc5sc(CC(F)(F)F)cc45)CC3)c(O)cc2n1Cc1cn[nH]c1", + "O=c1cc(CN2CCN(c3ccccc3F)CC2)occ1OCc1cccc2ccccc12", + "CCOC(=O)c1ccc(-n2cc(Cc3cnc(OCC)nc3)c(=O)nc2SCc2ccc(F)cc2)cc1", + "CN1C(=O)c2ccccc2C(C(=O)NCCc2c[nH]c3ccccc23)C1c1ccccc1", + "O=C(Cn1cnc(-c2ccccc2)cc1=O)NCCC(c1ccccc1)c1ccccc1", + "Cc1cccc(N2C(=O)NC(CCC(=O)N3Cc4ccccc4-c4ccccc4C3)C2=O)c1", + "COc1cccc(C(=O)N(C(=O)c2cccc(OC)c2)c2c(C)n(C)n(-c3ccccc3)c2=O)c1", + "N#Cc1c(N2CCN(c3ncccn3)CC2)cc(-c2cc3ccccc3o2)c2c1CCCC2", + "Cc1nn(-c2ccccc2)c2nc(C(=O)N3CCC(C4C(=O)Nc5ccccc54)CC3)ccc12", + "Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1Nc1ccc2ncn(C)c(=O)c2c1", + "COc1ccc2c(Nc3cc(NC(=O)c4cccc(C(C)(C)C#N)c4)ccc3C)ncnc2c1", + "COc1ccc2[nH]cc(CCNC(=O)CCc3c(C)c(C#N)c4[nH]c5ccccc5n4c3=O)c2c1", + "COc1cc(C(=O)NC(c2ccccc2)c2c(O)ccc3ccccc23)cc(OC)c1OC", + "Cc1ccc(C)c(CN2C(=O)C(O)(CC(=O)c3ccc4c(c3)OCCO4)c3ccccc32)c1", + "CC1(C)Oc2ccc(C[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)cc2O1", + "CC(C)(C)OC(=O)N1CC2(CC2)C[C@H]1c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(Br)ccc2-3)[nH]1", + "CCN(CC)c1ccc2cc(C(=O)N3CCN(C(=O)C4=Cc5c(Br)cccc5S4(=O)=O)CC3)c(=O)oc2c1", + "CCOC(=O)[C@@H](N)Cc1ccc(-c2cc(O[C@H](c3ccc(Cl)cc3-n3ccc(C)n3)C(F)(F)F)nc(N)n2)cc1", + "O=C1CC(N2CCN(C(c3ccccc3)c3ccccc3)CC2)C(=O)N1c1ccccc1Cl", + "CCOC(=O)CN(Cc1cccs1)C(=O)[C@H](NS(=O)(=O)c1cc2ccc(=O)[nH]c2cc1Cl)c1ccccc1OC", + "COCc1c(-c2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)c(F)c2)c2c(N)ncnn2c1CN1CCOCC1", + "Cc1c(C(=O)c2cccc3ccccc23)c2cccc3c2n1[C@H](CN1CCOCC1)CO3", + "CC(Oc1ccc2c3c(c(=O)oc2c1)CCCC3)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O", + "Cc1cc(OC(C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c2c3c(c(=O)oc2c1)CCC3", + "Cc1c(OCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)ccc2c3c(c(=O)oc12)CCCC3", + "Cc1cc(OCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c2c3c(c(=O)oc2c1)CCCC3", + "CCN1C(=O)C2(C(=C(O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CC2CCCO2)c2ccccc21", + "Cn1c(SCC(=O)N2CCC[C@H]2C(=O)Nc2ccccc2-c2ccccc2)nc2ccccc21", + "Cc1cc(Oc2ccc3nc(COc4ccc(CC5SC(=O)NC5=O)cc4)n(C)c3c2)cc(C)c1N", + "COc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(S(=O)(=O)c4cccc(C(=O)N(C)C)c4)cc23)c1", + "O=C(Nc1cccc(Cn2nc3ccccn3c2=O)c1)N1CCCC(c2cc3ccccc3[nH]2)C1", + "CCOC(=O)CCN(C(=O)c1ccc2c(c1)nc(CNc1ccc(C#N)cc1)n2C)c1ccccn1", + "O=C(OCC1OC(Oc2ccc(/C=C\\c3cc(O)cc(O)c3)cc2)C(O)C(O)C1O)c1cc(O)c(O)c(O)c1", + "O=C(O)[C@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(=O)cc(-c5ccc(O)c(O)c5)oc4c3)O[C@H](C(=O)O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O", + "CN(C)c1ccc(C2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)cc1Br", + "N#Cc1cnc2c(Cl)cc(NCc3cn(CCN4CCCCCC4)nn3)cc2c1Nc1ccc(F)c(Cl)c1", + "COC(=O)c1ccccc1NC(=O)CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1", + "O=C(O)[C@H](Cc1ccccc1)NC(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1", + "C=CC(=O)N(C)CCOc1c(N)ncnc1-c1cc(F)cc(NC(=O)c2ccc(C3CC3)cc2F)c1C", + "COc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(S(=O)(=O)Cc3cccc([N+](=O)[O-])c3F)cc2F)nc1N1CCCCC1", + "CCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)ccc1OC)C(=O)NCc1ccccc1", + "O=S(=O)(N[C@H]1CCC[C@@H](N2c3ccccc3CCc3ccccc32)[C@@H]1O)c1ccc(OC(F)(F)F)cc1", + "O=C(CCc1cn(Cc2ccccc2F)c2ccccc12)N1CCN(c2ccccn2)CC1", + "Cc1c(NC(=O)OC[C@@H]2COCCN2)cn2ncnc(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c12", + "O=C(Cc1c[nH]c2ccccc12)N1CCN(C(c2ccccc2)c2ccccc2)CC1", + "Cc1[nH]c2ccccc2c1CC(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)c1ccccc1", + "CCOc1ccccc1OCC(=O)N/N=C/c1c(C)n(Cc2ccccc2)c2ccccc12", + "CN1CCN(Cc2ccc(-c3cnc4[nH]cc(-c5ccc6[nH]ccc6c5)c4c3)cc2)CC1", + "CN(C)CCOc1ccc(-c2nc(-c3ccc4c(c3)CC/C4=N/O)c(-c3ccncc3)[nH]2)cc1", + "CC(C)CCn1c(SCc2cc(=O)n3ccccc3n2)nc2c(-c3ccccc3)cn(C)c2c1=O", + "COCC(=O)NC/C=C/c1ccc2ncnc(Nc3ccc(Oc4ccc(C)nc4)c(C)c3)c2c1", + "Cc1ccc(-c2nn(-c3ccccc3)cc2C2CC(c3ccco3)=NN2C(=O)CNCCO)cc1", + "COc1ccc(C(=O)NC2(C(=O)O)Cc3ccccc3C2)cc1OCCc1cccc(C)c1", + "CC1(C)CC(=O)c2c(O)cc(OCC(=O)NCC(c3ccccc3)c3ccccc3)cc2O1", + "CCCCOc1ccccc1C1C(C(=O)OCc2ccccc2)=C(N)Oc2cc(C)oc(=O)c21", + "Cc1oc2cc3oc(=O)c(CC(=O)N[C@H](CC(C)C)C(=O)O)c(C)c3cc2c1-c1ccccc1", + "COc1ccc([C@@]23Oc4cc(OC)cc(OC)c4[C@]2(O)[C@H](O)[C@H](C(N)=O)[C@H]3c2ccccc2)cc1", + "Cc1c(C2(c3cc(C(C)C)c(O)c(Br)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c(O)c1Br", + "C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1C#CC(C)(C)N1CCN(C)CC1", + "Fc1cc(-c2cccc3ncc(-c4cnn(C5CCNCC5)c4)nc23)cc(F)c1CN1CCOCC1", + "C[C@@H](Oc1cc(-n2cnc3ccc(CN4CCN(C)CC4)cc32)sc1C(N)=O)c1ccccc1C(F)(F)F", + "C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3OC)ncc2C(F)(F)F)c1", + "O=C(c1cc2ccccc2n1Cc1ccccc1F)N1CCC2C(CCC(=O)N2C2CC2)C1", + "O=C(COc1ccc(C(=O)c2ccccc2)cc1)NC1CCN(Cc2ccccc2)CC1", + "COc1ccccc1N1C(=O)CSC1c1cccc(C(=O)NCCCCc2ccccc2)c1", + "CC(=O)OCC(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)c1ccccc1", + "COC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C)cc1", + "COc1ccc(CCNC(=O)[C@H](Cc2ccccc2)N2Cc3ccccc3C2=O)cc1OC", + "CCOc1ccc(C(CNC(=O)c2cccc(OC)c2)c2c[nH]c3ccccc23)cc1OC", + "CCOc1ccc(C(CNC(=O)c2ccc(OC)cc2)c2c[nH]c3ccccc23)cc1OC", + "CCOc1ccc(C(CNC(=O)c2ccccc2OC)c2c[nH]c3ccccc23)cc1OC", + "CC(=O)OC[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1", + "COc1cc2c(cc1OC)C(c1ccccc1)N(C(=O)N[C@H](Cc1ccccc1)C(=O)O)CC2", + "COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC/C=C/c2ccccc2)C1c1cccc([N+](=O)[O-])c1", + "Cc1c(OCC(=O)N[C@@H](Cc2ccccc2)C(=O)NCCC(=O)O)ccc2c3c(c(=O)oc12)CCC3", + "O=C(O)CCCNC(=O)[C@H](Cc1ccccc1)NC(=O)COc1ccc2c3c(c(=O)oc2c1)CCC3", + "Cc1cc(OCC(=O)N[C@@H](Cc2ccccc2)C(=O)NCCC(=O)O)c2c3c(c(=O)oc2c1)CCC3", + "Cc1cc(OCc2nnc(SC3CCCC3)n2-c2cccnc2)ccc1-c1ccc(S(C)(=O)=O)cc1", + "COc1ccc(NC(=O)N2CCN(Cc3nc4cc(-c5ccccc5)ccc4o3)CC2)c(OC)c1", + "COc1ccc(-c2nc3ccc(-c4nc5ccc(N6CCN(C)CC6)cc5[nH]4)cc3[nH]2)cc1OC", + "CN1CCN(c2ccc(C(=O)Nc3cc(-c4cccc(NS(=O)(=O)c5ccccc5)c4)[nH]n3)cc2)CC1", + "COc1ccccc1-c1noc(CCc2nnc3ccc(N4CCN(Cc5ccccc5)CC4)nn23)n1", + "COc1cc(/C=C/C(=O)O[C@@H]2[C@H](O)C[C@@](O)(C(=O)O)C[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)cc(OC)c1O", + "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)C(=O)[C@@H](C)O[C@H]2c2c(O)cc3oc(-c4ccc(O)cc4)cc(=O)c3c2O)[C@H](O)[C@H](O)[C@H]1O", + "C#CCNS(=O)(=O)c1ccc(CCN(Cc2cc(Cl)ccc2OCCC)C(=O)Cc2ccsc2)cc1", + "Cc1c(C(=O)Nc2ccc(N3CCC(N4CCOCC4)CC3)c(C#N)c2)cnn1-c1ccc(Cl)cc1", + "C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)SCF", + "COc1cc2c(cc1OC)C(c1ccc(F)cc1)N(C(=O)NC(C)C(=O)NCc1ccccn1)CC2", + "CNC(=O)c1c(F)cccc1Nc1nc(Nc2cc3c(cc2OC)CCN3C(=O)CN(C)C)nc2[nH]ccc12", + "Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(N(C)C)c3ccccc32)cc1", + "O=C1Nc2ccccc2C1C1CCN(C(=O)C2CC(=O)N(c3ccc4c(c3)CCC4)C2)CC1", + "CCOc1ccc(N2CC(CNC(=O)NC(c3ccccc3)c3ccccc3)CC2=O)cc1", + "O=C(CN1CCC(O)CC1)Nc1ccc(Oc2ccc3c(c2)CCC(c2ccccc2)O3)nc1", + "CCOc1ccc(NC(=O)C(Cc2ccccc2)NC(=O)CNC(=O)c2ccc(C)cc2)cc1", + "COC(=O)C1=C(C)NC(C)=C(C(=O)O[C@H]2CCN(Cc3ccccc3)C2)[C@H]1c1cccc([N+](=O)[O-])c1", + "N#CC(CCCN1CCN(/N=C/c2cccnc2)CC1)(c1ccccc1)c1ccccc1", + "Cc1ccc2[nH]cc(CCNC(=O)CCC(=O)N3CCSc4c3c(C)nn4-c3ccccc3)c2c1", + "C=CC(=O)N1CCC(C2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1", + "C=CC(=O)N1CCC([C@@H]2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1", + "CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(C(C)=O)cc4)cc3)nc2n(CCC)c1=O", + "CC(C)C1(O)NC(=O)C(CC2(O)c3ccccc3N3C(=O)C(C)(C)NC32)n2c1nc1ccccc1c2=O", + "COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCO", + "COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1", + "COc1cc(C(=O)OCc2cccc(COC(=O)c3cc(OC)c(OC)c(OC)c3)n2)cc(OC)c1OC", + "COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1", + "COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@@H](O)[C@H](C)O1", + "c1ccc(C(O[C@@H]2CCCN(CCc3ccc4c(c3)OCO4)C2)c2ccccc2)cc1", + "CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(-c2ccccc2)cc1", + "CCC(=O)N(CCC(c1ccc2c(c1)OCO2)c1ccccc1OC)Cc1ccccc1", + "CCOc1ccc(C2C(C(=O)OC)=C(C)NC3=C2C(=O)CC(c2ccc(OC)cc2)C3)cc1", + "C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)CCl", + "C[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)c1cc2c(C(=O)C(=O)N(C)C)cn(C)c2cc1Cl", + "C=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C", + "COc1ccc(CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c(OC)c1OC", + "C[C@H](c1ccnc(Nc2nc3ccc(-c4cc(N(C)C)ncn4)cc3[nH]2)c1)N1CCN(C(=O)CC(F)(F)F)CC1", + "CNCCOc1ccccc1C1(Nc2nccn(-c3cc(C(=O)NC4CC4)cc(F)c3C)c2=O)CC1", + "COc1cc([N+](=O)[O-])ccc1S(=O)(=O)N1C[C@@H](CN2CCN(c3ccccn3)CC2)[C@H](c2cccc(F)c2)C1", + "C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C2C(=O)N3C(C(=O)O)Cc4c([nH]c5ccccc45)C3CC21", + "O=C(NCC(O)(c1ccccc1)C1CCOCC1)NC(c1ccccc1)c1ccccc1", + "COc1ccc(CCNC(=O)COc2coc(CN3c4ccccc4CC3C)cc2=O)cc1OC", + "C=CC1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)C1Cc1nccc2c1[nH]c1ccccc12", + "O=c1[nH]c2ccccc2n1CCCN1CCN(C(c2ccccc2)c2ccccc2)CC1", + "COc1ccc(-c2oc3c(CC=C(C)C)c(O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1", + "COc1ccc(-c2oc3c(CC=C(C)C)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c(=O)c2O)cc1", + "COc1cc(C2Oc3c(OC)cc(/C=C/C(=O)OC4CC(O)(C(=O)O)CC(O)C4O)cc3C2CO)ccc1O", + "C[C@@H]1O[C@@H](Oc2ccc(-c3coc4cc(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)ccc4c3=O)cc2)[C@H](O)[C@H](O)[C@H]1O", + "CC1OC(c2c(O)cc3oc(-c4ccc(O)cc4)cc(=O)c3c2O)C(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)C(O)C1O", + "C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(=O)cc(-c5ccccc5)oc4c3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O", + "COc1ccc(-c2coc3cc(OC4OC(CO)C(O)C(O)C4O[C@H]4OC[C@](O)(CO)[C@H]4O)ccc3c2=O)cc1", + "C[C@@H]1O[C@@H](Oc2ccc(-c3coc4cc(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)cc(O)c4c3=O)cc2)[C@H](O)[C@H](O)[C@H]1O", + "COc1ccc(-c2coc3cc(O[C@@H]4O[C@H](CO[C@@H]5OC[C@](O)(CO)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)ccc3c2=O)cc1", + "O=c1cc(-c2ccccc2)oc2cc(O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(O)c(O)c12", + "C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O", + "C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O", + "O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12", + "COc1cc(OC2OC(COC3OCC(O)(CO)C3O)C(O)C(O)C2O)c2c(-c3ccc(O)c(O)c3)cc(=O)oc2c1", + "O=c1cc(-c2ccc(O)cc2)oc2c(C3OC(CO)C(O)C(O)C3OC3OC(CO)C(O)C(O)C3O)c(O)cc(O)c12", + "C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O", + "O=c1cc(-c2ccc(O)cc2)oc2c(C3OC(CO)C(O)C(O)C3O)c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12", + "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)O[C@H](CO)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O", + "O=c1c(-c2ccc(O)cc2)coc2c(C3OC(CO)C(O)C(O)C3O)c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12", + "CC1OC(OCC2OC(Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)C(O)C(O)C2O)C(O)C(O)C1O", + "C[C@@H]1O[C@@H](OC2C(Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)OC(CO)C(O)C2O)[C@H](O)[C@H](O)[C@H]1O", + "C[C@@H]1O[C@@H](OC2C(Oc3cc(O)c4c(=O)cc(-c5ccc(O)c(O)c5)oc4c3)OC(CO)C(O)C2O)[C@H](O)[C@H](O)[C@H]1O", + "C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)cc5)oc4c3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O", + "O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)c(O)cc(O)c12", + "C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4c(=O)cc(-c5ccc(O)c(O)c5)oc4c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O", + "C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O", + "C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O", + "COc1cc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@](O)(CO)[C@H]4O)cc3o2)ccc1O", + "COc1c(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc2occ(-c3ccc(O)cc3)c(=O)c2c1O", + "O=c1cc(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12", + "C[C@H]1O[C@@H](O[C@H]2[C@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)O[C@@H](CO)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O", + "O=c1cc(-c2ccc(O)cc2)oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12", + "C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(=O)cc(-c5ccc(O)c(O)c5)oc4c3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O", + "C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O", + "COc1cc(O)c2c(=O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c(-c3ccc(O)c(O)c3)oc2c1", + "O=c1c(OC2OC(CO)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12", + "O=c1cc(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)oc2cc(O)cc(O)c12", + "C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O", + "C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O", + "C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O", + "O=c1cc(-c2ccc(O)c(O)c2)oc2c(C3OC(CO)C(O)C(O)C3OC3OC(CO)C(O)C(O)C3O)c(O)cc(O)c12", + "O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12", + "O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12", + "C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)cc4)oc3c2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O", + "C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O", + "O=c1c(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12", + "C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2O)[C@H](O)[C@H](O)[C@H]1O", + "O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12", + "O=c1c(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12", + "O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c2)oc2cc(O)cc(O)c12", + "O=c1c(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12", + "O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12", + "CC(C)=CCOc1ccc(/C=C/C(=O)c2ccc(OCC=C(C)C)cc2OCC(=O)O)cc1", + "COC(=O)C[C@H]1[C@]2(C)C3=C(C)C(c4ccoc4)C[C@@H]3O[C@@H]2[C@@H]2OC(=O)[C@]3(C)C=CC(=O)[C@@]1(C)[C@@H]23", + "C/C=C(/C)C(=O)O[C@H]1c2cc3c(c4c2[C@@]2(CO4)C(=O)C(OC)=C(OC)C=C2C[C@@H](C)[C@H]1C)OCO3", + "NC(=O)N1CCC(CC(=O)N2CCC([C@H]3c4ncc(Br)cc4CCc4cc(Cl)cc(Br)c43)CC2)CC1", + "C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(NC3CN(CCCF)C3)cc2F)N1CC(F)(F)CO", + "Cc1ccccc1C(C(=O)NC1CCCCC1)N(C(=O)Cn1ccnc1C)c1cccc(F)c1", + "O=C(NCCN1CCCC1)c1cc(-c2ccc(CN3CCOCC3)cc2)nc2ccc(F)cc12", + "CCc1cc(O)c(F)cc1-c1ccc2c(-c3nc4c([nH]3)CN(C3CCN(C)CC3)CC4)n[nH]c2c1", + "O=C(NCCN1CCc2ccccc2C1)c1ccnc(N2CCNC(c3ccccc3)C2)c1", + "Cc1ccc(S(=O)(=O)n2ccc3c(N(C)[C@H]4CN(Cc5ccccc5)CC[C@H]4C)ncnc32)cc1", + "COc1cc(C(=O)N2CC[C@@H](O)[C@@H](N)C2)cc2nc(-c3cc4ccccc4n3CC3CC3)n(C)c12", + "C=CC(=O)Nc1cc(Nc2nccc(-c3c[nH]c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C", + "C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCNC", + "C#CCN1CCN(c2ccc(Nc3ncc4c(C)c(C(C)=O)c(=O)n(C5CCCC5)c4n3)nc2)CC1", + "CN(C)CCOc1ccc(/C(=C(/CCCO)c2ccccc2)c2ccc(O)cc2)cc1", + "Cc1cc(CS(=O)(=O)c2ccccc2)cc(OCc2ccc(CN3CCC[C@@H]3CO)cc2)c1", + "COc1ccc(OCC(O)CN(C(=O)c2ccc(OC(C)C)cc2)c2ccc(OC)cc2)cc1", + "CN1CCN(CCOc2cc(OC3CCOCC3)c3c(Nc4c(Cl)ccc5c4OCO5)ncnc3c2)CC1", + "C/C=C/C=C/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(=O)CC(O)CC(C)O)C(=O)C2=CN1CCCC(=O)O", + "CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCOCC2)C1", + "CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1", + "CCN1CCN(Cc2cnc(Nc3cc(-c4cc(F)c5nc(C)n(C(C)C)c5c4)c(F)cn3)nc2)CC1", + "CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(CO)n(C(C)C)c5c4)n3)nc2)CC1", + "O=C(NCC1CCCO1)C1CCN(Cc2cc3ccccc3n2Cc2ccc(F)cc2)CC1", + "CC(C)n1c(=O)n(C)c2cnc3cc(F)c(-c4ccc(OCCCN5CCCCC5)nc4)cc3c21", + "COC1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CCC(c2nc(C)cc(Nc3cc(C)[nH]n3)n2)CC1", + "CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2cc(S(=O)(=O)O)ccc2S(=O)(=O)[O-])cc1", + "Cc1ccc(NC(=O)Cn2c(C(C)C)nc3c(c2=O)CN(Cc2ccccc2)CC3)cc1C", + "COc1ccc(Cc2nc(=O)c3c(C)nc([C@@H](CCCc4ccccc4)[C@@H](C)O)n3[nH]2)cc1OC", + "COc1ccc(Cc2nc(=O)c3c(C)nc([C@H](CCCc4ccccc4)[C@H](C)O)n3[nH]2)cc1OC", + "Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N[C@@H]2CCN(C(=O)[C@H](C)N)C[C@H]2C)c2ccccc12", + "COc1ccc(OC)c(C2C(=C(O)c3c(C)nc4c(C)cccn34)C(=O)C(=O)N2CCCN(C)C)c1", + "CCN1CCN(Cc2ccc(-c3cc4c(N[C@H](C)c5ccccc5)ncnc4[nH]3)cc2)CC1", + "COc1cc(C(=O)N2C[C@H](N)CC[C@@H]2C)cc2nc(-c3cc4cccnc4n3CC3CC3)n(C)c12", + "COc1ccc(-c2oc3c(CCC(C)(C)O)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c(=O)c2O)cc1", + "C[C@@H]1O[C@@H](OCc2cc(O)c3c(c2)[C@H]([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2cccc(O)c2C3=O)[C@H](O)[C@H](O)[C@H]1O", + "O=C(OCC1OC(Oc2ccc(O)cc2COC(=O)C2(O)C(O)CCC(O)C2O)C(O)C(O)C1O)c1ccccc1", + "C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](c3c(O)cc4c(c3O)C(=O)C[C@@H](c3ccc(O)cc3)O4)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O", + "C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4c(c3)OC(c3ccc(O)cc3)CC4=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O", + "C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(O)cc3)CC4=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O", + "C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(O)c(O)c3)CC4=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O", + "C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)cc4c3C(=O)C(O)(Cc3ccc(O)cc3)O4)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O", + "COc1cc(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c2c(O)c3c(=O)oc(C)cc3cc2c1", + "C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(O)c(O)c3)CC4=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O", + "COc1cc(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c2c(c1)cc(O)c1c(=O)cc(C)oc12", + "COc1cc(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c2c(O)c3c(=O)cc(C)oc3cc2c1", + "O=C1C([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C(O)/C(=C(O)/C=C/c2ccc(O)cc2)C(=O)C1(O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O", + "C=C(C)[C@H](CC=C(C)C)Cc1c(O)cc(OC)c2c1O[C@H](c1ccc(O)cc1OC)CC2=O", + "CNC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCOCC2)C1", + "CC(C)CCNC(=O)C1(C)CCc2ccccc2C(=O)N1CCc1c[nH]c2ccccc12", + "CC1CCN(C(=O)C2CCN(C(=O)Nc3cccc(-c4ccc5c(c4)CCO5)c3)CC2)CC1", + "COc1ccc2c(c1)C(=O)N(CCc1ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc1)C(=O)C2(C)C", + "Nc1c(C(=O)NCc2ccc(C(=O)NCCCC3CCCCC3)cc2)cnn1-c1ccccc1", + "CC(C)(C)c1ccc(N(C(=O)c2cnc[nH]2)C(C(=O)NC2CCCCC2)c2cccnc2)cc1", + "Cn1nc(CC(=O)Nc2ccc(CN3CCN(C(=O)OC(C)(C)C)CC3)cc2)c2ccccc2c1=O", + "CNC(=O)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3cnn(C4CCC5(CC4)OCCO5)c3n2)cc1", + "Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3OC(n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C", + "COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2c(c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NC(C)=O)CC2", + "COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2c(c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2", + "COc1c2ccoc2nc2c(OC)c(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3OC(C)=O)ccc12", + "Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCN1CCN(C)CC1)c1nnc(C)n1-2", + "CCCC(=O)O[C@]1(C(=O)COC(C)=O)CC[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C", + "CN1C(=O)C(F)=C[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](C(=O)NCc5nc6ncccc6[nH]5)CC[C@H]4[C@@H]3CC[C@@H]12", + "CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2cc(OC)c(OC)cc2C[C@H]1C(=O)O", + "Cc1cc(C(=O)N2CCCCc3ccccc32)ccc1CNC(=O)N1CCC[C@H]1C(=O)N(C)C", + "CCC1CCCCN1CCCNC(=O)c1ccc2c(=O)n(Cc3ccc(OC)cc3)c(=O)[nH]c2c1", + "COC(=O)c1c(C)[nH]c(C(=O)N2CCC(CC(=O)NCCc3c[nH]c4ccc(C)cc34)CC2)c1C", + "CC[C@H](C)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)N1CCOCC1)c1coc(C)n1", + "COc1ccc(C(=O)C2CCN(CC(=O)N(Cc3nc4c(c(=O)[nH]3)COCC4)CC3CC3)CC2)cc1", + "C#CCOCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C", + "COc1cc2nc(N3CCN(C(=O)OCc4ccccc4)[C@H](C(=O)NC(C)(C)C)C3)nc(N)c2cc1OC", + "COc1cc(/C=C/C(=O)OC[C@H]2O[C@@H](OC3OC=C(C(=O)O)C4C(O)CC(C)(O)C34)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O", + "CC(C)(O[C@@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C(O)COc1c2ccoc2cc2oc(=O)ccc12", + "C=C1[C@@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)C[C@]13O[C@H]1CC(=O)C(C)(C)[C@H](CC(=O)OC)[C@]12C", + "C=C1C(=O)O[C@H]2C=C(C)[C@@H](OC(C)=O)C/C=C(\\C)C[C@@H](OC(=O)/C(=C/C)COC(=O)/C(=C/C)CO)[C@@H]12", + "CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2=CN1C(CCCN=C(N)N)C(=O)O", + "COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2C", + "COc1cc(C(=O)N(CCC2CCCN2C)C/C(C)=C/c2ccccc2F)cc(OC)c1OC", + "Cc1ccc(C23CC4CC(CC(C(=O)N5CCC6(CC5)NC(=O)N(C)C6=O)(C4)C2)C3)cc1C", + "CCC(=O)N1CCOc2c(cc(-c3cc(OC)cc(OC)c3)cc2C(=O)N[C@H]2CCCN(C)C2)C1", + "Cc1c(CCC(=O)N(C)CC(=O)N2CCN(C)CC2)c(=O)oc2cc3occ(C(C)(C)C)c3cc12", + "CC1(C)CC=C(c2nc(C3CC(C)(C)OC(C)(C)C3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1", + "Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)cc2)cc1", + "CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O", + "CCC(CC)COC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)Oc1ccccc1", + "C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1C[C@@H]1c2cc(O)c(O)cc2CCN1C(C)=O", + "CCCCC(=O)OCC(=O)[C@H]1[C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C", + "CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N2CCCCC2)ccc1C(=O)O", + "COC(=O)C(CC(C)C)NC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1", + "COC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)c1ccc(C(C)(C)C)cc1", + "COc1cc2c(cc1OC)CC(=O)N(CCCN(C)C[C@H]1Cc3cc(OC)c(OC)cc31)CC2", + "CCC(=O)N1CCOc2c(cc(-c3ccc(OC)c(OC)c3)cc2OC[C@H]2CCCN(C)C2)C1", + "COc1cc2c(cc1OC)CC(=O)N(CCCN(C)CC1Cc3cc(OC)c(OC)cc31)CC2", + "COc1ccc(CNC(=O)[C@H](Cc2ccccc2)NC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1", + "CCc1ccc(-c2cc(C(=O)N3CCCN(c4cc(=O)n(C(C)C)c(=O)n4C(C)C)CC3)[nH]n2)cc1", + "Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1", + "CN1CCN(c2ccccc2NC(=O)C2CCCN(c3ncnc4c3nc3n4CCCCC3)C2)CC1", + "NC(N)=NCCC[C@H](NC(=O)[C@@H]1CCCCN1C(=O)[C@H](N)Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1", + "COc1c2c(cc3oc(C)cc(=O)c13)O[C@H](C(C)(C)O[C@@H]1O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]1O)C2", + "C/C=C(\\C)C(=O)OC1C(C)C2(O)C3C=C(C)C(=O)C3CC(CO)=CC2C2C(C)(C)C12OC(C)=O", + "CCCCC(=O)O[C@]1(C(=O)CO)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C", + "CCc1ccccc1NC(=O)c1c(NC(=O)CN2CCOCC2)sc2c1CCC(C(C)(C)C)C2", + "CCC(CC)C(=O)N1CCc2c(c(C(=O)N3CCCC(C(=O)Nc4ccccc4C)C3)nn2C)C1", + "CCCN1C(=O)c2c(C(=O)NCc3ccc(OC(C)C)cc3)ncn2CC1(C)C(=O)NC1CCCC1", + "C[C@@H]1CCC2C(C)(C)[C@H](O)[C@H](O)C[C@]2(C)[C@@]12Cc1c(O)cc3c(c1O2)CN(CCCC(=O)O)C3=O", + "N[C@@H](CCC(=O)N[C@@H](CSCc1ccc(Br)cc1)C(=O)NCC(=O)OC1CCCC1)C(=O)OC1CCCC1", + "COc1ccc(CCN(C)CCC[C@@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC", + "COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC", + "COc1ccc(CCN(C)CCC[C@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC", + "Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)cc1", + "CN(C(=O)[C@@H](NC(=S)N[C@H]1CCCC[C@@H]1N)C(C)(C)C)C(c1ccccc1)c1ccccc1", + "C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC(=O)[C@]3(C)[C@H]1[C@@H]2C", + "CC(C)(C)CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C", + "CC(C)c1cccc(C(C)C)c1NC(=O)NCC1(c2ccc(N(C)C)cc2)CCCC1", + "Cc1c([C@H](C)[C@@H]2NC[C@@H](C)C[C@H]2O)ccc2c1C[C@H]1[C@H]2CC=C2C[C@@H](O)CC[C@@]21C", + "CC1=C2C(=O)[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]2CC[C@]12O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C", + "CC1=C2C(=O)C3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]2CC[C@]12O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C", + "CCCCN1C(=O)C(=C/C=C/C2C(=O)N(CCCC)C(=O)N(CCCC)C2=O)C(=O)N(CCCC)C1=O", + "CC(C)[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C", + "C=C(CCO)C(=O)OCC1OCC(OC(=O)C(=C)CCO[C@@H]2O[C@H](COC(=O)C(=C)CCO)[C@@H](O)[C@H](O)[C@H]2O)C(O)C1O", + "C[C@H]1CC[C@@]2(OC1)O[C@H]1CC3C4CC[C@H]5C[C@@H](O)[C@H](O)C[C@]5(C)C4=CC(=O)[C@]3(C)[C@H]1[C@@H]2C", + "CCC[C@H](N[C@H]1CCc2cc(F)cc(F)c2C1)C(=O)Nc1cn(C(C)(C)CNCC(C)(C)C)cn1", + "CCOC(=O)c1[nH]c(C)c(CCC(=O)N2CCCC(C(=O)NCCc3c(C)nn(CC)c3C)C2)c1C", + "NCCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O", + "NCCCC[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O", + "CC1=C2C[C@H]3[C@@H](CC(=O)[C@H]4C[C@@H](O)CC[C@@]43C)[C@@H]2CC[C@]12O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C", + "CC1=CC2/C=C(\\C)CCC3OC(C)(C)OC3CCC(=O)C23C(=O)NC(CC(C)C)C3C1C", + "CC1=C2[C@@H](CC[C@]13O[C@@H]1C[C@H](C)CN[C@H]1[C@H]3C)[C@@H]1CC(=O)[C@H]3C[C@@H](O)CC[C@]3(C)[C@H]1[C@H]2O", + "C/C1=C/C[C@@H](/C(C)=C/c2csc(C)n2)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCC1", + "CC1=CC2/C=C(\\C)CCC(O)C3OC(C)(C)OC3CC(=O)OC23C(=O)NC(CC(C)C)C3C1C", + "C/C(=C\\c1csc(C)n1)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1", + "O=C(CCC/C=C\\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O)OCCCCO[N+](=O)[O-]", + "COC(/C=C/CC/C=C/C(=O)O)C(O)C(C)C(O)/C(C)=C/C(C)C(=O)CCCC1CC(=O)NC(=O)C1", + "CC(=O)O[C@@H](C)/C=C\\C(=O)N[C@@H]1C[C@H](C)[C@H](C/C=C(C)/C=C/[C@H]2O[C@](C)(O)C[C@@]3(CO3)[C@@H]2O)O[C@@H]1C", + "CCN1C[C@]2(C)CC[C@H](OC)[C@@]34C1[C@]1(OCO[C@@]15C[C@H](OC)[C@H]1C[C@]3(O)[C@@H]5[C@H]1OC)[C@@H](OC(C)=O)[C@H]24", + "CC12CCC(C(=O)NCCCCCNC(=O)C34CCC(C)(C(=O)C3)C4(C)C)(CC1=O)C2(C)C", + "C/C(=C\\c1csc(C)n1)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)N1", + "CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC(CC(=O)N3CCN(C4CCCCC4)CC3)CC2)c1C", + "CC1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O)C[C@@H](O)[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C", + "CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(F)(F)[C@@H]1O", + "CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\\C)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1", + "C[C@H]1CC[C@@H]2[C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]34C)N2C1", + "C[C@@H]1CC[C@@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C", + "COC(/C=C/CC/C=C/C(=O)O)C(O)C(C)C(O)/C(C)=C/C(C)C(=O)CCCC(CC(N)=O)CC(=O)O", + "CCOC(=O)c1[nH]c(C)c(CCC(=O)N2CCCC(C(=O)NCCCN3CCCCCC3)C2)c1C", + "CCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCCCCCC(N)=O)[C@@H](C)CC", + "CCCCCCCCCc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)cc(O)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O", + "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", + "CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C", + "CC(C)(O)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C", + "CC(C)(O)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)C3CC[C@]12C", + "CC(O)(CO)CCC(O)C(C)(O)C1CCC2(O)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C", + "CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@@H](O)[C@@H]1O", + "CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C", + "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=C/C(=N\\O)CC[C@]4(C)[C@H]3CC[C@]12C", + "C[C@H]1CC[C@@H]2N(C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](C[C@H](O)[C@H]5C[C@@H](O)CC[C@@]54C)[C@@H]3CC[C@@H]1[C@]2(C)O", + "C[C@H]1CC[C@@H]2N(C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](C[C@@H](O)[C@H]5C[C@@H](O)CC[C@@]54C)[C@@H]3CC[C@@H]1[C@]2(C)O", + "O=C1CCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN1", + "O=C1CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN1", + "CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](N)CC[C@]4(C)[C@H]3CC[C@]12C", + "Nc1cc(N2CCN(CCP(=O)(O)O)CC2)nc(NCC2CCC(CNCCCNC3CCCCC3)CC2)n1", + "O=C(c1ccccc1Cl)c1cccnc1-c1nnn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1-c1ccncc1", + "O=C(O)c1ccc(N2C(=O)/C(=C\\c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)C=C2c2ccccc2)cc1", + "O=C(c1ccc2ccccc2c1)c1nn(-c2ccccc2)c2nc(=O)cc(-c3ccccc3)n12", + "Cc1csc(-c2nnc(Nc3ccc(Oc4ncccc4-c4ccnc(N)n4)cc3)c3ccccc23)c1", + "N[C@@H](Cc1ccccc1)C(=O)N1C/C(=C/c2ccc(Cl)c(Cl)c2)C(=O)/C(=C\\c2ccc(Cl)c(Cl)c2)C1", + "N#Cc1ccnc(N2C(=O)CC[C@H]2C(=O)N(c2cncc(F)c2)[C@@H](C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)c1", + "N#Cc1ccnc(N2C(=O)CC[C@H]2C(=O)N(c2cncc(F)c2)[C@H](C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)c1", + "O=C(N[C@@H](COc1ccc2[nH]c(=O)[nH]c2c1)c1ccccc1)c1cccn(Cc2ccc(F)c(F)c2)c1=O", + "Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1ccc2c(-c3cnn(C4CC4)c3)n[nH]c2c1", + "O=C(COc1ccc2c(-c3ccccc3)cc(=O)oc2c1)NC(Cc1c[nH]c2ccc(O)cc12)C(=O)O", + "COc1cc(/C=N/NC(=O)COc2cccc3ccccc23)ccc1OC(=O)c1ccc2c(c1)OCO2", + "Cc1ccc2occ(/C=N/NC(=O)COc3ccccc3-c3ccnn3-c3ccccc3)c(=O)c2c1", + "Oc1ccc(/C=C/c2cc(O)cc3c2[C@H](c2cc(O)cc(O)c2)[C@H](c2ccc(O)cc2)O3)cc1", + "O=C1Nc2ccccc2C1C1CCN(C(=O)c2cccc(N3C(=O)c4ccccc4C3=O)c2)CC1", + "Cc1ccccc1-n1c(Cn2nc(-c3cccc(O)c3)c3c(N)ncnc32)nc2cccc(C)c2c1=O", + "Cc1ccc(Nc2ncc3c(n2)N(C)C(=O)N(c2cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc2C)C3)cn1", + "COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1OC", + "COc1ccc(C(=O)OC2C=COC=C3C2N2C(=O)C4(OC)SSSSC2(C(=O)N4C)C3O)cc1Oc1cc(C=O)ccc1O", + "C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1O", + "O=C(OCC1OC(Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)C(O)C(O)C1O)c1cc(O)c(O)c(O)c1", + "C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](O)[C@H]1O", + "O=C(OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1", + "O=C(O[C@H]1[C@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)O[C@H](CO)[C@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1", + "C[C@@H]1O[C@@H](Oc2c(-c3cc(O)c(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](O)[C@H]1O", + "O=C(OC[C@H]1O[C@@H](Oc2c(-c3cc(O)c(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@H]1O)c1cc(O)c(O)c(O)c1", + "O=C(OCC1(O)C(OC(=O)c2ccccc2)C=CC(OC(=O)c2ccccc2)C1O)c1ccccc1", + "O=c1c2ccccc2nc(S)n1CCN1CCC(=C(c2ccc(F)cc2)c2ccc(F)cc2)CC1", + "Cc1nc(CC2(C(F)(F)F)CC2)cn1C(c1ccccc1)(c1ccccc1)c1ccccc1", + "COc1ccc2nccc(C(=O)CC[C@@H]3CCN(CC#Cc4cc(F)cc(F)c4F)C[C@@H]3C(=O)O)c2c1", + "COc1cccc(-c2ccc([C@@H](Oc3cc(-c4ccc(C[C@H](N)C(=O)O)cc4)nc(N)n3)C(F)(F)F)cc2)c1", + "COc1ccc(-c2ccc3ncc4c(c3c2)n(-c2ccc(N3CCNCC3)c(C(F)(F)F)c2)c(=O)n4C)cn1", + "O=C(CCC1NC(=O)c2ccccc2NC1=O)NCC(c1ccc(F)cc1)c1c[nH]c2ccccc12", + "O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cc(F)cc13)CN(C(=O)N1CCCCC1)CC2", + "COc1ccc2cc(-c3c(-c4ccncc4)nc(-c4ccc(S(C)(=O)=O)cc4C)n3C)ccc2c1", + "COC(=O)[C@H](Cc1ccc(-n2c(=O)c3cc(N(C)C)ccc3n(C)c2=O)cc1)NC(=O)c1c(Cl)cccc1Cl", + "O=C(N[C@@H]1CNCCC[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1", + "O=C(Nc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)C(c1ccccc1)c1ccccc1", + "CCCCOC(=O)c1ccc(NC(=O)C(Cc2ccccc2)N2C(=O)c3ccccc3C2=O)cc1", + "Cc1oc2cc3oc(=O)c(CCC(=O)N[C@H](Cc4c[nH]c5ccccc45)C(=O)O)c(C)c3cc2c1C", + "O=C(Nc1cccc(C(=O)N2CCC(c3c[nH]c4ncccc34)CC2)c1)C1Cc2ccccc2O1", + "CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4", + "O=C(CCC1NC(=O)c2ccccc2NC1=O)NCC(c1ccccc1)c1c[nH]c2ccccc12", + "COc1cccc(CNC(=O)Cn2c3ccccc3c3ncn(Cc4ccccc4)c(=O)c32)c1OC", + "O=C(CC1NC(=O)c2ccccc2NC1=O)NCCc1c[nH]c2ccc(OCc3ccccc3)cc12", + "COc1ccc(-c2csc(NC(=O)[C@H](Cc3c[nH]c4ccccc34)NS(=O)(=O)c3ccc(C)cc3)n2)cc1", + "Cn1cc(C(=O)O)c2ccc(N3CCC(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)CC3)cc21", + "COc1nc(Nc2cc(S(C)(=O)=O)ccc2N[C@@H](c2cccc3c2OC(F)(F)O3)c2ncccc2Cl)nc(N2CCNCC2)n1", + "OC1(c2ccc(Cl)c(C(F)(F)F)c2)CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1", + "CCc1ccc(N2C(=O)CC(N(CCc3ccc(OC)cc3)C(=O)c3ccc(Cl)cc3)C2=O)cc1", + "Cc1ccc(NCCN(C)CCNc2ccnc3cc(Cl)ccc23)c2c(=O)c3ccccc3sc12", + "Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2Cc1cn[nH]c1", + "O=C(Cc1cccc2ccccc12)N1CCC(Cn2nc(-c3ccccc3)ccc2=O)CC1", + "COC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccccc1", + "CCc1cc2c(cc1-c1cnn(CC(=O)N(C)C)c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O", + "C=Cc1cc(C(=O)Nc2ccc(C(=N)N)cc2)c(-c2ccc(C(=O)NCC3CC3)nc2C(=O)O)cc1OC", + "CN(C)C/C=C/C(=O)Nc1cccc(C(=O)Nc2ccc(Nc3nccc(-c4cccnc4)n3)cc2)c1", + "Cc1cc(C)nc(SCC(=O)Nc2ncc(Cc3cccc(OCc4cn(Cc5ccccc5)nn4)c3)s2)n1", + "O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12", + "CNC1CCC(N(Cc2cccc(-c3ccncc3)c2)C(=O)c2sc3ccccc3c2Cl)CC1", + "O=C1Nc2ccccc2C2(CCN(C[C@H](Cc3ccccc3)Nc3nc4ccc(F)cc4s3)CC2)N1", + "O=C1Nc2ccccc2C2(CCN(C[C@@H](Cc3ccccc3)Nc3nc4ccc(F)cc4s3)CC2)N1", + "CC1=C(c2cccc(O)c2)[C@H](c2ccc(OCCN3CC(CF)C3)cc2)Oc2ccc(O)cc21", + "O=C(c1ccc(C(=O)N2CCC(c3ccccc3)C2)cc1)N1CCC(c2ccccc2)C1", + "CN(CCc1nc2ccccc2n1CC(=O)Nc1ccc2c(c1)CCC2)C(=O)c1ccccc1", + "CC(C)C(C(=O)NC(Cc1ccccc1)c1nc2ccccc2[nH]1)N1Cc2ccccc2C1=O", + "CN(C)C[C@@H]1CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCO1", + "O=C(OC[C@H]1O[C@@H](Oc2cc(O)c(C(=O)CCc3ccc(O)cc3)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1", + "COC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(OC)cc(OC)cc3O[C@@]2(c2ccc(OC)cc2)[C@@H]1c1ccccc1", + "CCOC(=O)[C@H](Cc1ccc(Nc2nccc3ccncc23)cc1)NC1=C(Br)C(=O)C12CCCCC2", + "CC(C)(O)c1cn(-c2ccc(-c3cccc(S(C)(=O)=O)c3)cc2)c(C(C)(C)c2ccccc2Cl)n1", + "O=c1[nH]c2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1", + "COC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1", + "Cc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cnc(OC2CCOCC2)c(N2CCOCC2)c1", + "O=C(Nc1cc(-c2cccc(CN3CCOCC3)c2)ccc1N1CCOCC1)c1c[nH]c(=O)cc1C(F)(F)F", + "COCCC(=O)N1C[C@@H]2C[C@H](C1)c1ccc(NC(=O)c3ccc(-c4ccccc4)cc3)c(=O)n1C2", + "COc1nc2c(c(C)nn2-c2ccccc2)c(C)c1CCC(=O)NCCc1c[nH]c2ccccc12", + "CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc(CN3CCCc4cccc(OC)c43)s2)cc1", + "COc1cc(/C=C/c2ccc(NC(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)cc2)cc(OC)c1", + "Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(COc2ccc(-c3cc(=O)[nH][s+]3[O-])cc2)c1", + "CN(C)C/C=C/C(=O)Nc1cccc(S(=O)(=O)N2CCC(NC(=O)c3[nH]ncc3NC(=O)c3c(Cl)cc(Cl)cc3Cl)CC2)c1", + "Cc1[nH]c(/C=C2\\C(=O)Nc3ccc(S(=O)(=O)N(C)c4cccc(Cl)c4)cc32)c(C)c1C(=O)N1CCN(C)CC1", + "CC(=O)Nc1cc(Oc2ccc3c(c2)CCN3C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)ncn1", + "CN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4cc(NC(=O)C5CC5)ncn4)cc3)cc2C(F)(F)F)CC1", + "CCNC(=O)c1cc2c(-c3cc(C(C)(C)O)ccc3Oc3c(C)cc(F)cc3C)cn(C)c(=O)c2[nH]1", + "NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1", + "NC(=O)C(c1ccccc1)(c1ccccc1)C1CCN(CCc2ccc3c(c2)CCO3)C1", + "N#Cc1ccc2c(c1)CCN(CCC1CCC(NC(=O)c3ccnc4ccccc34)CC1)C2", + "COc1cc(C(=O)N2CCC3(CC2)CC(=O)c2c(cnn2C(C)C)C3)cc(-c2ccc(C(=O)O)cc2)n1", + "COC(=O)C(CC1(OC(=O)C(C)C)c2ccccc2N2C(=O)C(C)(C)N(O)C21)n1cnc2ccccc2c1=O", + "CN1CCN(C(=O)C(C)(C)c2ccc(C(=O)Nc3cn4cc(-c5ccncc5)ccc4n3)cc2)CC1", + "CNc1cccc(NC(=O)N[C@@H]2N=C(c3ccccn3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)c1", + "CNc1cccc(NC(=O)NC2N=C(c3ccccn3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)c1", + "C=CC(=O)Nc1cccc(-n2c(=O)cc(C)c3cnc(Nc4ccc(OCCN(C)C)cc4OC)nc32)c1", + "Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nc(-c2cccnc2)cs1", + "c1cncc(CN2CCC(n3ncc4c(N5CCOCC5)nc(-c5ccc6[nH]ccc6c5)nc43)CC2)c1", + "COc1cc2c(=O)c(-c3ccc4c(c3)OCO4)coc2cc1O[C@@H]1O[C@H](CO[C@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O", + "O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc3c(c(O)c12)OCO3", + "CCCc1cc(C(=O)N[C@H](Cc2ccc(-c3cccc(OC(F)(F)F)c3)nc2)C(=O)N[C@@H]2CCNC2)sc1C", + "C[C@H](c1ccc2ccc(OC3CCC(C(F)(F)F)CC3)c(C(F)(F)F)c2c1)N1C2CCC1CC(C(=O)O)C2", + "COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1", + "CCOc1cc(OCC)cc(C(=O)Nc2ccccc2N2CCN(C(=O)c3ccccc3)CC2)c1", + "COC(=O)C1=C(C)NC(C)=C(C(=O)O[C@@H]2CCCN(Cc3ccccc3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1", + "COc1ccccc1[C@H](Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCOCC1", + "Nc1ncnc2c1c(-c1cccc(OCc3ccccc3)c1)cn2C1CC(CN2CCCC2)C1", + "COc1cccc(N2CCN(C(=O)CCn3ccn4nc(-c5ccc(C)c(C)c5)cc4c3=O)CC2)c1", + "Cc1cc(=O)oc2cc(NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OCc3ccccc3)ccc12", + "Cc1cc(N(C)C)ccc1-c1nc2ccc(-c3nc4ccc(N5CCN(C)CC5)cc4[nH]3)cc2[nH]1", + "COc1cc(C(=O)N(CCCc2ccccc2)Cc2ccc(CC(=O)O)cc2)cc(OC)c1C", + "CC(C)[C@]1(C(=O)N2CCc3ccc(C(F)(F)F)cc3C2)CC[C@@H](N[C@@H]2CCc3cc(Br)ccc32)C1", + "CC(C)C[C@H](NC(=O)c1cc2ccccc2s1)C(=O)N1CCN(C(=O)[C@H](CO)NS(=O)(=O)c2ccc(Cl)cc2Cl)CC1", + "CCn1c(=O)c(-c2ccc(-c3cncc(C)n3)cc2Cl)cc2cnc(NCCC3CCN(C)CC3)nc21", + "Fc1ccc(C(OCCN2CCN(CCCc3ccccc3)CC2)c2ccc(F)cc2)cc1", + "C1=C/COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2cccc(c2)COC/1", + "CCS(=O)(=O)c1cccc(-c2cc(C(=O)NC3CCN(C)CC3)c(C)c3[nH]c4ncc(C)cc4c23)c1", + "COc1ccc2cc(C(=O)N3CCC(CC(=O)NCCc4c[nH]c5ccc(OC)cc45)CC3)[nH]c2c1", + "Cc1cc(C)cc(N2C(=O)CC(N3CCN(C4CC(=O)N(c5cc(C)cc(C)c5)C4=O)CC3)C2=O)c1", + "Cc1cccn2c(=O)c3cc(C(=O)NCCCN4CCOCC4)c(=N)n(CCc4ccccc4)c3nc12", + "NCCNC(=O)Cc1ccc(NC(=O)Cc2ccc(Nc3ncnc4c3ncn4[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cc2)cc1", + "COc1ccc(-c2cc(=O)c3c(O)cc(O)c(C4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)c3o2)cc1", + "COc1ccc(-c2coc3c(OC)c(O[C@@H]4O[C@H](CO[C@@H]5OC[C@](O)(CO)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)ccc3c2=O)cc1", + "COc1ccc(-c2coc3cc(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O)cc(O)c3c2=O)cc1", + "COc1ccc(-c2coc3cc(O[C@@H]4O[C@H](CO[C@@H]5OC[C@](O)(CO)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)c(OC)cc3c2=O)cc1", + "COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1", + "COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1O", + "COc1cc2oc(-c3ccc(O)cc3)cc(=O)c2c(O)c1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O", + "COc1cc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)cc3o2)ccc1O", + "COc1cc(O)c2c(=O)c(-c3ccc(OC4OC(COC5OCC(O)(CO)C5O)C(O)C(O)C4O)c(OC)c3)coc2c1", + "COc1ccc(-c2oc3cc(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1", + "COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)cc3o2)cc1O", + "COc1ccc(-c2coc3cc(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c(O)c3c2=O)cc1", + "COc1cc(O)c2c(=O)c(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(-c3ccc(O)c(O)c3)oc2c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O", + "C/C=C/C=C/C1=C2C(=O)C3(C)C4C(C(=O)CC(O)/C=C/C)=C(O1)C1(C)C2C2(C)OC1(O)C4(C)OC23O", + "CC(C)(C)c1ccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)cc1", + "CCCS(=O)(=O)Nc1ccc(F)c(-n2cc(-c3cncnc3)c3nc(N(C)C4CCN(CC)CC4)ccc32)c1F", + "CCCCN1C(=O)c2ccccc2C(C(=O)NCCc2c[nH]c3ccccc23)C12CCCC2", + "COCc1ccc(-c2ccc(N(C[C@@H](N)[C@@H](C)OC)C(=O)[C@@H]3C[C@H]3c3ccccn3)cc2)cc1", + "CC(C)(C)c1ccc(S(=O)(=O)NCc2ccc(C(=O)N3CCN(c4ccccc4)CC3)cc2)cc1", + "CC1Cc2ccccc2N1C1CCN(C(=O)C2CCCN(C(=O)c3ccc4[nH]ncc4c3)C2)CC1", + "CCN(CC)c1ncnc2c(-c3ccccc3)cn(CC(=O)NCCc3ccc(OC)c(OC)c3)c12", + "Cc1ccc(Sc2nccnc2N2CCCC(C(=O)N3CCN(c4cccc(C)c4)CC3)C2)cc1", + "Cc1cc(C(=O)N2Cc3cnn(C)c3Nc3ccccc32)ccc1CNC(=O)N1CCC[C@H]1C(=S)N(C)C", + "C=CC(=O)Nc1ccc(C(=O)Nc2n[nH]c3c2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)C3(C)C)cc1", + "Cc1cc(=O)oc2cc(NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)CNC(=O)OCc3ccccc3)ccc12", + "CCOc1cc(CN2CC3(CC(N4CCC(C(=O)O)CC4)=NO3)C2)cc(OCC)c1-c1ccc(F)cc1", + "c1ccc(CCCN2CCN(CCOC(c3ccccc3)c3ccccc3)CC2)cc1", + "C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1C[C@@H]1N[C@H](C(=O)O)Cc2c1[nH]c1ccccc21", + "Cc1ccc(Cn2cc(-c3ccncc3)cc2C(=O)N2CCN(C3CCCCC3)CC2)cc1", + "CCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc(C(=O)N4CCCC4)cc3)cc2N=C(N)C1", + "CC(C)c1ccc(NC(=O)CN2C(=O)C3CCCCN3c3ccc(C(=O)N4CCOCC4)cc32)cc1", + "COc1cc2c(c(OC)c1OC)-c1c3cc4c(c1OC[C@@H](C)[C@@](C)(O)C(=O)O[C@@H]2[C@@](C)(O)[C@@H](C)C3)OCO4", + "COc1ccc(C2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1", + "COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)cc3O2)cc1", + "COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1", + "COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1O", + "COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)cc3O2)cc1O", + "COc1ccc(C2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1O", + "COC(=O)C[C@H]1[C@]2(C)C3=C(C)[C@H](c4ccoc4)C[C@H]3O[C@@H]2[C@H](O)C2[C@](C)(C(=O)OC)C=CC(=O)[C@@]21C", + "C/C=C/C=C/C(O)=C1/C(=O)[C@]2(C)C(=O)[C@@](C)(O)[C@H]1[C@H]([C@@]1(C)OC(=O)C(C)=C1O)[C@H]2C(=O)CC/C=C/C", + "CCN(CC)CCCNc1cc2nc3n(c(=O)c2cc1F)CC/C3=C\\c1ccc(C(C)C)cc1", + "CC(=O)OCC(=O)[C@@]12OC3(CCCC3)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C", + "COc1ccc(C(=O)N(C2CCCC2)C2(C(=O)NCc3ccccc3)CCN(C(C)=O)CC2)cc1", + "C[C@H]1CCN2C[C@]34C[C@@]5(C(=O)Nc6c5ccc5c6OC=CC(C)(C)O5)C(C)(C)C3C[C@]12C(=O)N4C", + "CC1CCN2CC34CC5(C(=O)Nc6c5ccc5c6C(=O)CC(C)(C)O5)C(C)(C)C3CC12C(=O)N4C", + "CN1C(=O)[C@]23CC4C(C)(C)[C@@]5(C[C@@]41CN2CC[C@@]3(C)O)C(=O)Nc1c5ccc2c1OC=CC(C)(C)O2", + "CC1=C\\[C@@H](O)CC(=O)Cc2nc(co2)C(=O)N2CCC=C2C(=O)O[C@H](C(C)C)[C@H](C)/C=C/C(=O)NC\\C=C\\1", + "CN1N=C2CCN(C(=O)[C@@H](COCc3ccccc3)NC(=O)C(C)(C)N)C[C@@]2(Cc2ccccc2)C1=O", + "CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C", + "CC(C)=CCCC1(C)Oc2cc3c(c4c2C2C(O4)C(C)(O)CCC21)CN(C(CCC(=O)O)C(=O)O)C3=O", + "C[C@@H]1CN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)C[C@H](C)C1(O)c1ccccc1", + "CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1CC1=NCCc2cc(O)c(OC)cc21", + "CCN(CC)C(=O)c1ccc(-c2cc(NCCCN3CCCCC3)c3ccccc3n2)cc1", + "O=C1C2C3CCC(C3)C2C(=O)N1C[C@@H]1CCCC[C@H]1CN1CCN(c2nsc3ccccc23)CC1", + "O=C1[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C(=O)N1C[C@@H]1CCCC[C@H]1CN1CCN(c2nsc3ccccc23)CC1", + "C[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc3c(NO)c4ccc(S(=O)(=O)N5C[C@H](C)C[C@H](C)C5)cc4c(N=O)c3c2)C1", + "CN1CCCC1=NC(=Nc1ccccc1)N1CCN(C(N=C2CCCN2C)=Nc2ccccc2)CC1", + "COc1c2c(c(C)c3c1C(=O)OC3)OC1(C)CC(O)C34OC(OC)(CC(OC(C)=O)C3(C)C1C2)OC4(C)C", + "COC(=O)[C@@]12OC[C@]34[C@H]([C@@H](O)[C@@H]1O)[C@@]1(C)CC(=O)C(O)=C(C)[C@@H]1C[C@H]3OC(=O)[C@H](OC(=O)/C=C(\\C)C(C)C)[C@@H]24", + "C[C@@]1(C(=O)O)CC[C@]2(C)CC[C@]3(C)C4=CC(=O)c5cc(O)c(O)cc5[C@]4(C)CC[C@@]3(C)[C@@H]2C1", + "COC(=O)[C@]12C(=O)C(C)=C(O)[C@@]1(C)C(C)=CC1[C@@]34CC[C@@H](OC(C)=O)C(C)(C)C3[C@H](C[C@]12C)OC4=O", + "C/C=C(/C)C(=O)Oc1c(OC)c(OC)cc2c1-c1c(cc(OC)c(OC)c1OC)C[C@](C)(O)[C@@H](C)C2", + "C/C=C(\\C)C(=O)Oc1c(OC)c(OC)cc2c1-c1c(cc(OC)c(OC)c1OC)C[C@](C)(O)[C@@H](C)C2", + "COc1c2c(c(C)c3c1C(=O)OC3)O[C@@]1(C)C[C@@H](OC(C)=O)[C@]34O[C@](OC)(CC[C@]3(C)[C@H]1C2)OC4(C)C", + "C[C@H]1CN(Cc2c(Cl)cccc2C(F)(F)F)C[C@@]1(CC(=O)O)C(=O)NC1CCN(CC2=CCCCC2)CC1", + "COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](O)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\\C)C2", + "CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@@]21C", + "COc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCC(C(C)(C)O)CC4)cc(F)cc23)cc1NS(C)(=O)=O", + "CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C", + "CCOCCn1c(C2CCN(CCc3ccc(C(C)(C)C(=O)O)cc3)CC2)nc2ccccc21", + "O=C(Nc1ncc(SCCN2CCCC2)s1)[C@]1(c2ccc(S(=O)(=O)C3CC3)cc2)C[C@H]1C1CCCCC1", + "O=C(CCCCCCC(=O)Nc1ccc(CN[C@H](C(=O)OC2CCCC2)c2ccccc2)cc1)NO", + "CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O", + "CC(C)=CCC/C(C)=C/CC/C(C)=C/Cc1c(O)cc2c(c1O)CN(C(CCC(=O)O)C(=O)O)C2=O", + "C[C@@H]1CCC2C(C)(C)[C@H](O)CC[C@]2(C)[C@@]12Cc1c(O)cc3c(c1O2)CN([C@@H](CCC(=O)O)C(=O)O)C3=O", + "CC1CCC2C(C)(C)[C@@H](O)CC[C@]2(C)C12Cc1c(O)cc3c(c1O2)CN(C(CCC(=O)O)C(=O)O)C3=O", + "CC(C)=CCC/C(C)=C/CCC1(C)Oc2c(c(O)cc3c2CN(C(CCC(=O)O)C(=O)O)C3=O)CC1O", + "CC1CCC2C(C)(C)[C@H](O)CC[C@]2(C)C12Cc1c(O)cc3c(c1O2)CN(C(CCC(=O)O)C(=O)O)C3=O", + "COC(=O)C[C@](O)(CCC(C)(C)O)C(=O)O[C@@H]1C(OC)=C[C@]23CCCN2CCc2cc4c(cc2[C@H]13)OCO4", + "COC[C@@H](c1ccc(C(F)(F)F)cc1)N1CCN(C2(C)CCN(C(=O)c3c(C)ncnc3C)CC2)C[C@@H]1C", + "CC1CCC2C(C)(C)C(O)CCC2(C)C12Cc1c(O)cc3c(c1O2)CN(C(CCC(N)=O)C(=O)O)C3=O", + "CCCC[C@]1(CC)CS(=O)(=O)c2cc(CNC(CC(=O)O)CC(=O)O)c(OC)cc2[C@@H](c2ccccc2)N1", + "COc1cc2c(NC3CCN(C)CC3)cc(-c3ccc(C)o3)nc2cc1OCCCN1CCCC1", + "Cc1cc(NCCCN(C)C)c2ccc3c(ccc4c(NCCCN(C)C)cc(C)nc43)c2n1", + "COc1cc2nc(N3CCCN(C)CC3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC", + "CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O", + "C[C@@H]1CN(C(=O)Nc2ccc(-c3nc(N4CCOCC4)c4cnn(CCCCCCC(=O)NO)c4n3)cc2)CCO1", + "C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1C[C@H]1O[C@@H](C3CCCCC3)O[C@]12C(=O)CO", + "CC1=C(CO)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)C1", + "COC(=O)[C@@]12C(=O)C(C)C(=O)[C@]1(C)C(C)=C[C@H]1[C@]3(C=O)CC[C@H](OC(C)=O)C(C)(C)[C@H]3CC[C@@]12C", + "CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)NCCNC(=O)c1cccnc1", + "CC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@H]1Cc2ccc(O)cc2CN1", + "Cc1cc2nc(NCCCO)n(CC(=O)c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c2cc1C", + "CCCC[Sn](CCCC)(CCCC)c1ccc(-c2nc3cccc4c3n2CCNC4=O)cc1", + "CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1", + "CC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@@H]1C(=O)N1C[C@@H](O)C[C@@H]1C(=O)NCC(=O)N[C@H](C)C(=O)NCC(N)=O", + "CC(C)[C@@H](C(=O)O)N1Cc2c(cc(O)c3c2O[C@]2(C3)[C@H](C)CCC3C(C)(C)[C@H](O)[C@H](O)C[C@@]32C)C1=O", + "CC(C)N(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@H]1O[C@@H](n2cc(Br)c3c(N)ncnc32)[C@H](O)[C@@H]1O", + "CCCCNc1ncc2c(-c3ccc(CN4CCN(C)CC4)cc3)cn(C3CCC(O)CC3)c2n1", + "CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)Oc5oc(C)cc(=O)c5C[C@H]4[C@]3(C)CC[C@H]2C1(C)C", + "CC1=C(CO)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)CCC(=O)[C@]6(C)[C@H]4CC[C@]23C)C1", + "CCCC(=O)O[C@]1(C(=O)COC(=O)CC)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C", + "CCN(CC)CCCCNc1ncc2cc(-c3cc(OC)cc(OC)c3)c(NC(=O)NC(C)(C)C)nc2n1", + "CC(C)N(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@H]1O[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1O", + "Cc1cc(C)c(OCC(O)CN2CCN(CC(O)COc3c(C)cc(C)cc3C)CC2)c(C)c1", + "NCCCN(CCCCNCCCNC(=O)CCc1ccc(O)c(O)c1)C(=O)CCc1ccc(O)c(O)c1", + "O=C(CCc1ccc(O)c(O)c1)NCCCNCCCCNCCCNC(=O)CCc1ccc(O)c(O)c1", + "CC(=O)OC12CC(C)C(O)C1/C=C(/COC1OC(CO)C(O)C(O)C1O)CCC1C(/C=C(\\C)C2=O)C1(C)C", + "CCN1C[C@]2(COC)CC[C@H](O)[C@@]34C5C[C@@H]6[C@@H](OC)C[C@@](OC(C)=O)(C5[C@@H]6OC(C)=O)[C@H]([C@H](OC)C23)[C@@H]14", + "CC(C)[C@H](NC(=O)c1ccncc1C(=O)NC1CCCCCCC1)C(=O)NC1CCCCCCC1", + "Cc1cc(OCCCNCC(C)(C)C(N)=O)ccc1Cc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)n[nH]c1C(C)C", + "C=C(C[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C)C(C)C", + "C=C[C@]1(C)C[C@@H](OC(=O)CS[C@@H]2CC[C@@H](N)C[C@H]2O)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O", + "CC(C)[C@@H](C)C[C@@H](O)[C@](C)(O)C1CC[C@@]2(O)C3=CC(=O)C4C[C@@H](O)[C@@H](O)C[C@]4(C)C3CC[C@]12C", + "CC(C)[C@@H](C)C[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C", + "C[C@H](C[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)C3CC[C@]12C)C(C)(C)O", + "CC(C)[C@](C)(O)C[C@@H](O)[C@](C)(O)C1CC[C@@]2(O)C3=CC(=O)C4C[C@@H](O)[C@@H](O)C[C@]4(C)C3CC[C@]12C", + "CC(CC(O)C(C)(O)C1CCC2(O)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C)C(C)(O)CO", + "CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](C)C[C@@H](C)C(=O)/C=C/[C@]1(C)O", + "CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C", + "CC(C)[C@@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C", + "C=C1NC(=O)C(C(C)O)NC(=O)C(C(C)C)NC(=O)C(C)C(O)C(C)C(CCCCCCCCC)OC1=O", + "CCCCCCCCCCC(C)C1OC(=O)C(CO)NC(=O)C(C(C)O)NC(=O)C(C(C)C)NC(=O)C1C", + "CCCCCCCCCC1OC(=O)C(CO)NC(=O)C(C(C)O)NC(=O)C(C(C)C)NC(=O)C(C)C(O)C1C", + "CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CO)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(N)=O)C(C)C", + "CC(O)C(O)CCCCCCCCCCCCCCCCC(OC1OC(CO)C(O)C(O)C1O)C(C)O", + "O=C(O)c1cccc(CN2C(=O)/C(=C(\\c3ccccc3)c3ccc(Cl)cc3)c3ccccc32)c1", + "COc1ccc(-n2c(SCCCN3C(=O)c4cccc5cccc(c45)C3=O)nnc2-c2ccncc2)cc1", + "O=C(c1ccccc1)c1ccc2nc(NC(=O)c3csc(C4CCN(c5ncnc6ccsc56)CC4)n3)[nH]c2c1", + "O=C(OC(C(=O)c1ccccc1)c1ccccc1)c1cccc(N2C(=O)C3CC=CCC3C2=O)c1", + "Cc1c(CC(=O)N[C@H](Cc2ccccc2)C(=O)O)c(=O)oc2cc3occ(-c4ccccc4)c3cc12", + "CS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1", + "Cc1ccc(CN(Cc2ccc(-c3ccccc3S(=O)(=O)NC#N)cc2)C(=O)c2ccccc2Cl)cc1", + "CN(C)Cc1ccc(-c2cnn3c(-c4cccc(NC(=O)c5cccc(C(F)(F)F)c5)c4)ccnc23)cc1", + "CC(C)CC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cccc(F)c6)cncc5[nH]4)c3c2)c1", + "CC(Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O", + "C=CC(=O)Nc1cc(-n2c(=O)ccc3cnc4ccc(-c5ccc(NS(C)(=O)=O)cc5)cc4c32)ccc1C", + "Cc1ccccc1C(=O)N1CCc2cc(-c3nc(NC(=O)Cc4ccc5c(c4)OCO5)sc3C)ccc21", + "CCOC(=O)c1ccccc1N1C(=O)C2C(C1=O)C1(C)c3ccccc3C2(C)c2ccccc21", + "CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1", + "O=C(O)CCSC(SCCc1ccccc1)c1ccc(/C=C/c2ccnc3cc(Cl)ccc23)cc1", + "O=C(Nc1nccs1)C(c1cc(F)ccc1O)N1Cc2ccc(-c3ccc(N4CCNCC4)cc3)cc2C1=O", + "COc1cc(S(C)(=O)=O)ccc1Nc1nc2ccc(-c3ccc(NC(=O)[C@H](C)c4ccc(F)cc4)cc3)cn2n1", + "CN1C(=O)c2c(nn(Cc3ccc(-c4cccc(F)n4)cc3)c2Nc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12", + "Cc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1", + "CC1(C)CN(c2ccccc2)C(=O)C1OC(=O)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O", + "COc1ncc(-c2ccc3nccc(C#CCN4CCN(S(C)(=O)=O)CC4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F", + "Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12", + "Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2[nH]ncc2c1", + "Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2ccnn2c1", + "CN(CC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)O)cc1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F", + "CN(CC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)O)c(O)c1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F", + "O=C(O)c1ccc(CN2C[C@@H]3C[C@H]2CN3Cc2ccc(Oc3ccc(-c4ncco4)cc3)cc2)cc1", + "Cc1cc(Nc2ncnc3ccc(-c4ccc(CNCCS(C)(=O)=O)o4)cc23)ccc1Oc1ccn2ncnc2c1", + "CC(C)OC(=O)[C@@H](Cc1ccccc1)NC(=O)COc1ccc2c(-c3ccccc3)cc(=O)oc2c1", + "CC(C)(O)c1cn(-c2ccc(-c3cc(F)c(CO)c(S(C)(=O)=O)c3)cc2F)c(C(C)(C)c2c(Cl)cccc2Cl)n1", + "C=CC(=O)Nc1cccc(-c2cccc3cnc(Nc4ccc(N5CCN(CCO)CC5)c(F)c4F)nc23)c1", + "CCNC(=O)C#Cc1ccc2c(C(=Nc3ccc(CN(C)C)cc3)c3ccccc3)c(O)[nH]c2c1", + "COc1ccc(C(CNC(=O)CCC2NC(=O)c3ccccc3NC2=O)c2c[nH]c3ccccc23)cc1", + "COc1cccc(C(C2C(=O)N(c3ccccc3)N=C2C)C2C(=O)N(c3ccccc3)N=C2C)c1OC", + "O=C(c1cccc(N2Cc3cccc(Cl)c3C2=O)c1)N1CCC2(CC1)CCN(c1ccncc1)CC2", + "C=CC(=O)Nc1cc2c(Nc3ccc(OCc4ccccn4)c(Cl)c3)ncnc2cc1OCCN1CCOCC1", + "O=C(O)c1cn(C2CC2)c2cc(N3CCC(O)(COc4ccc(N5C[C@H](CO)OC5=O)cc4F)CC3)c(F)cc2c1=O", + "Fc1ccc(C(CCCNCC2CCc3[nH]c4ccc(F)cc4c3C2)c2ccc(F)cc2)cc1", + "Cc1ncc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cccnc2)n1", + "C[C@H](NP(=O)(OC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@@H]1O)Oc1cccc2ccccc12)C(=O)OCc1ccccc1", + "COCCNCCc1cccc(Nc2ncc3c(n2)-c2ccccc2[C@H](c2ccccc2F)C3)c1", + "Cc1cc(NC(=O)c2cccc(NC(=O)/C=C/CN(C)C)c2)ccc1Nc1nccc(-c2cccnc2)n1", + "Cc1c(Cl)cccc1S(=O)(=O)Nc1nc(NCCc2ccccc2)nc2c1CN(Cc1ccccc1)CC2", + "N[C@@H](CC(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)C(=O)N1Cc2ccccc2C1", + "Cc1ncccc1NC(=O)c1ccc2c(c1)CC[C@@H]1C[C@@](OP(=O)(O)O)(C(F)(F)F)CC[C@@]21Cc1ccccc1", + "CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(Oc4ccnc5[nH]ccc45)c3)cc2C(F)(F)F)CC1", + "Cc1ccc(C(NC(=O)Cc2ccc(OCc3c(C)noc3C)cc2)c2ccccc2)c(C)c1", + "CN1CCN(c2ccc3nc(-c4ccc5nc(-c6cccc(OCCCC(=O)O)c6)[nH]c5c4)[nH]c3c2)CC1", + "CCCc1nc(C(C)(C)O)c(C(=O)OCc2oc(=O)oc2C)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1", + "CCn1c(-c2nonc2N)nc2cnc(Oc3cccc(NC(=O)c4ccc(OCCN5CCOCC5)cc4)c3)cc21", + "CC(=O)O[C@@H]1[C@@H](O)[C@H](C)O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(=O)cc(-c5ccc(O)c(O)c5)oc4c3)O[C@H](C(=O)O)[C@@H](O)[C@@H]2O)[C@@H]1O", + "COc1cc(F)cc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3ccc(-c4nc(NC5CCOCC5)ncc4Cl)cc3C2=O)c1", + "O=C1NCN(c2ccccc2)C12CCN(CCCC(c1ccc(F)cc1)c1ccc(F)cc1)CC2", + "CNC(=O)[C@@H](c1ccccc1)N1CCc2cc(OC)c(OC)cc2[C@@H]1CCc1ccc(C(F)(F)F)cc1", + "O=C(NCC(=O)N1CC[C@H](NC2CCC(O)(c3ccc(-c4ncccn4)cn3)CC2)C1)c1cccc(C(F)(F)F)c1", + "CN1CCN(Cc2ccc(NC(=O)Cc3ccc(Oc4cc(NC(=O)C5CC5)ncn4)cc3)cc2C(F)(F)F)CC1", + "COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)ncnc2cc1OCCCN1CCOCC1", + "COc1ccc(CN2C3CC2CN(c2ccc(-c4cc(OCC(C)(C)O)cn5ncc(C#N)c45)cn2)C3)cn1", + "CS(=O)(=O)c1cccc(NC(=O)N(Cc2ccc(C(=O)Nc3nn[nH]n3)cc2)c2ccc(C3CCCCC3)cc2)c1", + "CC1=C(c2ccc(O)cc2)C(c2ccc(OCCN3CCCCC3)cc2)Oc2cc(O)ccc21", + "CCCCCCO[C@@H](C)c1cccc(-c2csc(NC(=O)c3cc(Cl)c(/C=C(\\C)C(=O)O)c(Cl)c3)n2)c1OC", + "COc1ccc2nc3cc(Cl)ccc3c(Nc3cc(CN4CCCC4)c(O)c(CN4CCCC4)c3)c2n1", + "Cc1ccc(NC(=O)C(C)C)cc1C1CCN(Cc2ccc(Oc3ccc(F)c(F)c3)cc2)CC1", + "CN1CCN(c2ccc(-c3cccc(CN4CCOCC4)c3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)CC1", + "Cc1cc(N2C(=O)NC(=O)C2(C)C)cc(C)c1CCS(=O)(=O)N1CCC2(CC1)N=C(c1ccc(OC(F)(F)F)cc1)NC2=O", + "CCS(=O)(=O)Nc1ccc2[nH]c(O)c(C(=Nc3ccc(CN4CCCCC4)cc3)c3ccccc3)c2c1", + "Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)N2Cc3ccccc3C2=O)cc1", + "CCNC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2c(-c3ccccc3)nc(OC)c2C=O)cc1", + "CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCOCC5)ccc34)cc2)no1", + "Cc1cc(-c2ccc3c(c2)CC[C@H]3N2CC3(CCN(C(=O)Cc4cn5cc(C)sc5n4)CC3)C2)ncn1", + "COc1cc(C)c2c(=O)cc(C[C@@H](C)O)oc2c1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC(=O)/C=C/c1ccc(O)cc1", + "CC(=O)O[C@@H]1[C@@H](O)[C@H](C)O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)cc(O)c3c2=O)[C@@H]1O", + "CC(=O)O[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2c(-c3ccc(O)cc3)oc3cc(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)cc(O)c3c2=O)O[C@H]1C", + "COc1c(OC2OC(COC3OCC(O)(CO)C3O)C(O)C(O)C2O)cc2occ(-c3ccc4c(c3)OCO4)c(=O)c2c1OC", + "Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(COc2ccc3c(c2)OC[C@H]3CC(=O)O)c1", + "CN(C)C(=O)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1", + "CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@H]1C(=O)O[C@H](C)[C@H]1[C@H]2/C=C/c1ccc(-c2cccc(F)c2)cn1", + "NC1CCC(Nc2nc(Nc3ccc(C(=O)N4CCCCC4)cc3)c3ncn(-c4cccc(F)c4)c3n2)CC1", + "COc1ccccc1Oc1cccc(CN2CCC3(CC2)C(=O)NCN3CCc2ccccc2)c1", + "CCN(CC)Cc1ccc(OC)c(-c2cc3c(-c4ccc(C(=O)O)c(C(C)C)c4)ccnc3[nH]2)c1", + "CC(C)(C)c1cc(-c2cc(-c3ccc(C(=O)O)cc3)ccc2OCCO)ccc1N1CCCC1", + "COc1cc(OCc2cccc(-c3ccccc3)c2C)cc(OC)c1CN1CCCC[C@H]1C(=O)O", + "COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OP(=O)(O)O", + "CC(C)(C)C[C@H]1N[C@@H](C(=O)NC2CCC(O)CC2)[C@H](c2cccc(Cl)c2F)[C@@]12C(=O)Nc1cc(Cl)ccc12", + "CC(C)(C)C[C@@H]1N[C@@H](C(=O)NC2CCC(O)CC2)[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12", + "O=C(Nc1nc(-c2cc(Cl)cs2)c(N2CCN(C3CCCCC3)CC2)s1)c1cnc(N2CCC(C(=O)O)CC2)c(Cl)c1", + "Cc1ccc(Cn2nc(C(=O)N[C@@H]3C(C)(C)[C@@H]4CC[C@@]3(C)C4)cc2-c2ccc(Cl)c(C)c2)cc1", + "COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(-c2c[nH]c3ccccc23)n1", + "CCO[C@H]1CN(C2CCC(O)(c3ccc4c(c3)OCO4)CC2)C[C@@H]1NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1", + "CC(C)(C)OC(=O)[C@H](CCc1ccccc1)NC(=O)c1ccc(N)c(CCc2ccc(O)cc2)c1", + "CN1CCN(C2CCC(n3cc(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc43)CC2)CC1", + "CCOc1nc2c(c(C)nn2-c2cccc(C)c2)c(C)c1CCC(=O)N1CCN(c2ccccn2)CC1", + "COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1", + "COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)cc3o2)cc1", + "COc1ccc(-c2coc3c(OC)c(OC)cc(OC4OC(CO)C(O)C(O)C4OC4OCC(O)C(O)C4O)c3c2=O)cc1", + "COc1cc(O)c2c(=O)c(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(-c3ccc(OC)c(O)c3)oc2c1", + "COc1cc2occ(-c3ccc(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(O)C4O)c(O)c3)c(=O)c2c(OC)c1O", + "COc1cc(-c2oc3cc(O)c(OC)c(O)c3c(=O)c2O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)ccc1O", + "COc1cc(-c2oc3c(OC)c(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O", + "CCc1cc(/C(C)=N/OCc2ccc(C3CCCCC3)c(C(F)(F)F)c2)ccc1CN1CC(C(=O)O)C1", + "CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)NCC1CC(=O)N(Cc2ccccc2)C1)OCC3", + "Cc1ccc(NC(=O)Nc2cc(-c3ccccc3-c3nn[nH]n3)ccc2N(CC(C)C)CC(C)C)cc1", + "CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C", + "CC(=O)OC[C@]1(C)[C@@H](OC(C)=O)CC[C@]2(C)C3Cc4c(cc(-c5cccnc5)oc4=O)O[C@]3(C)CC[C@@H]12", + "CC(=O)OCC1(C)C(OC(C)=O)CCC2(C)C1CC(O)C1(C)Oc3cc(-c4cccnc4)oc(=O)c3C(O)C21", + "CC(=O)c1nc(-c2ccc(C[C@@H](CNC(=O)CN(C)C)NC(=O)c3ccc(OC(C)C)c(Cl)c3)cc2)cn1C", + "CC(C)(C)C1CCC(N(Cc2ccc(C(=O)NCCC(=O)O)cc2)C(=O)Nc2ccc(OC(F)(F)F)cc2)CC1", + "CC(C)(C)C(=O)CN1C(=O)[C@H](NC(=O)Nc2cccc(C(=O)O)c2)CN(C2CCCCC2)c2ccccc21", + "CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1sc(-c2ncco2)nc1-c1ccccc1)C1CCCCC1", + "COC(=O)/C=C/C12COC(C)(C)C1C(O)C(OC(C)=O)C1(C)C2CCC2(C)C(c3ccoc3)OC(=O)C3OC321", + "C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OCCc3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O", + "COc1ccc(/C=C/C(=O)c2c(O)cc(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc2OC)cc1O", + "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O", + "C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OCCc3ccc(O)c(O)c3)[C@H](O)[C@@H](OC(=O)/C=C/c3ccc(O)c(O)c3)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O", + "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](COC(=O)/C=C/c3ccc(O)c(O)c3)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O", + "C[C@@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](COC(=O)/C=C/c3ccc(O)c(O)c3)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O", + "C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OCCc3ccc(O)c(O)c3)[C@H](OC(=O)/C=C/c3ccc(O)c(O)c3)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O", + "COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1OC", + "O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1[C@@H](O)[C@H](OCCc2ccc(O)c(O)c2)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O", + "O=C(/C=C/c1ccc(O)c(O)c1)OC[C@H]1O[C@@H](OCCc2ccc(O)c(O)c2)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O", + "CC(=O)OC1C(OC(=O)c2ccccc2)C2C(=C(C)CCC2(C)C)C23CCC(C)(C2)C(=O)CC13", + "CNC[C@@H](O)COc1ccc(Cl)c(-c2nc(-c3c(C)noc3C)c(C)c(N3CC4(CCN(C(=O)OC)CC4)C3)n2)c1", + "CNc1ccc2oc(C[C@H]3O[C@@]4(CC[C@H]3C)O[C@H]([C@H](C)C(=O)c3ccc[nH]3)[C@H](C)C[C@H]4C)nc2c1C(=O)O", + "CCc1cc(CC[C@]2(C3CCCC3)CC(O)=C(Cc3nc4nc(C)cc(C)n4n3)C(=O)O2)cc(CC)n1", + "CC[C@@H](C)Nc1cc(C(=O)NC2CC3CCC(C2)N3c2ccc(C(=O)C3CC3)cn2)c(C)cc1C(N)=O", + "CN(C)C(=O)c1cc2cnc(Nc3ccc(NC(=O)CCCCCCCN=C=S)cc3)nc2n1C1CCCC1", + "CC(=O)N1CCc2ccc(O)c(OC3OC(COC4OCC(O)(CO)C4O)C(O)C(O)C3O)c2C1Cc1ccc(O)cc1", + "CCOC(=O)c1ccc(NC(=O)/C=C(C)\\C=C\\C=C(C)\\C=C\\C2=C(C)CCCC2(C)C)cc1", + "C=C1[C@@H](C)[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23OC(=O)/C=C/[C@H](O)CCC[C@@H](C)C/C=C/[C@H]3[C@@H]1O", + "CC(=O)O[C@@H]1C=C2[C@H](CC[C@@]3(C)[C@@]2(O)CC[C@H]2Cc4c([nH]c5ccccc45)[C@@]23C)O[C@@H]1C(C)(C)O", + "O=C1COc2c(CCNCCN(C(=O)CCNCCc3ccc(Cl)c(Cl)c3)C3CCCCC3)ccc(O)c2N1", + "COCC(=O)O[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2[C@@H]1C(C)C", + "CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1", + "CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)O)CC[C@]3(C)CC[C@]12C", + "COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1", + "CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O", + "COC(=O)C[C@](O)(CCCC(C)(C)O)C(=O)O[C@@H]1C(OC)=C[C@]23CCCN2CCc2cc4c(cc2[C@H]13)OCO4", + "CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2cc(OC)c(OC)cc21", + "CCC1C[N+]2([O-])CCc3cc(OC)c(OC)cc3C2CC1CC1NCCc2cc(OC)c(OC)cc21", + "CN(C)c1cc(CNCC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O", + "COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncnc(Nc2ccccc2S(=O)(=O)C(C)C)n1", + "CC1CCC2(C)C(C(=O)O)=CCCC2C1(C)CCC(CCO)COC(=O)/C=C/c1ccc(O)c(O)c1", + "Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1", + "CC1(C)CC(C(=O)NC(CCN2C3CCC2CC2(C3)CN(C3CC3)C(=O)CO2)c2ccccc2)C1", + "COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](NCCCCCCN3C(=O)CCC3=O)CC[C@@H]12", + "CC1CCC2C(C)(C)C(O)CCC2(C)C12Cc1c(O)cc3c(c1O2)CN(C(CCCN=C(N)N)C(=O)O)C3=O", + "CCc1ccn2ccnc2c1N1CCCN([C@@H](CC(N)=O)C2CCN(C(=O)[C@H]3C[C@@H]4CC[C@H]3O4)CC2)CC1", + "C=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)[C@@H](C)[C@@H]1CC3)C(C)C(=O)O", + "CC(C)C1CCC(CO)=CC1/C=C(\\CO)C(=O)OCC1(O)CCC(C(C)C)C2C=C(C(=O)O)COC(=O)C21", + "Cc1cc(=O)oc2cc(NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)ccc12", + "COc1cc2c(NC3CCN(C(C)C)CC3)nc(N3CCC(F)(F)CC3)nc2cc1OCCCN1CCCC1", + "CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(OC)c2)nc1NC1CCOCC1", + "C[C@@H]1O[C@@H](O[C@H]2C[C@@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@H](O)[C@H](O)[C@H]1O", + "CC(C)(Sc1ccc(CCN(CCCCC2CCCCC2)C(=O)NC2CCCCC2)cc1)C(=O)O", + "CC(=O)O[C@@H]1C[C@H]2C(=O)C=C3[C@H](CC[C@]4(C)[C@@H]([C@@](C)(O)[C@H](O)CCC(C)(C)O)CC[C@@]34O)[C@@]2(C)C[C@@H]1O", + "CC(=O)O[C@H]1C[C@@]2(C)[C@@H](C[C@H]1O)C(=O)C=C1[C@@H]2CC[C@]2(C)[C@@H]([C@@](C)(O)[C@H](O)CCC(C)(C)O)CC[C@@]12O", + "C=CCC1OC(=O)CCNC(=O)C(C)N(C)C(=O)C(C(C)C)N(C)C(=O)C(C(C)CC)NC(=O)C2CCCN2C1=O", + "CC[C@@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(O)CCl)OC(=O)CCNC(=O)[C@H](C)N(C)C(=O)[C@H](C(C)C)N(C)C1=O", + "CCC(C)C1NC(=O)C2CCCN2C(=O)C(CC(O)CO)OC(=O)CCNC(=O)C(C)N(C)C(=O)C(C(C)C)N(C)C1=O", + "CCC(C)/C=C/C=C/CC(C)CC(C)/C=C/C=C/C(O)C(CO)C(=O)NC(CCCCN=C(N)N)C(=O)O", + "CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@H](CC(C)C)NC=O", + "CC(C)CCCCC(CC(=O)NC(CO)C(=O)O)OC(=O)CC(CCC(C)C)OC(=O)CC(O)CCC(C)C", + "CCCCCCCCCCC(C)C(O)C(C)C(=O)NC(C(=O)NC(C(=O)NC(CO)C(=O)OC)C(C)O)C(C)C", + "CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CO)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(N)=O", + "O=C(O)CP(=O)(O)O", + "NCCS(=O)(=O)O", + "NCCP(=O)(O)O", + "O=c1c(-c2c(O)cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12", + "O=c1cc(-c2ccc(Oc3c(O)cc4oc(-c5ccc(O)cc5)cc(=O)c4c3O)cc2)oc2cc(O)cc(O)c12", + "O=C1c2c(O)cc(O)cc2O[C@H](c2ccc(O)c(O)c2)[C@H]1c1c(O)cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc12", + "Cc1ccc(C(=O)Nc2ccc(Oc3cc4cnn(C)c4cc3-c3cn[nH]c3)c(F)c2)c(=O)n1-c1ccc(F)cc1", + "FC(F)(F)Oc1ccc2nc(-c3ccc(OCCOCCOc4ccc(-c5nc6ccc(OC(F)(F)F)cc6[nH]5)nc4)cn3)[nH]c2c1", + "CC(C)(C#N)c1ccc(N2C(=O)OCc3cnc4ccc(-c5cnc6ccccc6c5)cc4c32)cc1", + "O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O)c(-c3c(O)cc(O)c4c3O[C@H](c3ccc(O)cc3)CC4=O)c(O)c21", + "O=C1c2c(O)cc(O)cc2OC(c2ccc(O)cc2)C1C1C(=O)c2c(O)cc(O)cc2OC1c1ccc(O)cc1", + "O=C(c1c(O)cc(O)cc1O)C(c1coc2cc(O)cc(O)c2c1=O)C(c1ccc(O)cc1)c1ccc(O)cc1", + "O=c1cc(-c2ccc(O)cc2)oc2cc(Oc3cc(O)c4c(c3O)O[C@H](c3ccc(O)cc3)[C@@H](O)C4)cc(O)c12", + "O=C1C[C@H](c2ccc(O)cc2)Oc2c1c(O)cc(O)c2[C@@H]1C(=O)c2c(O)cc(O)cc2O[C@H]1c1ccc(O)cc1", + "O=C1c2c(O)cc(O)cc2O[C@@H](c2ccc(O)cc2)[C@H]1[C@@H]1C(=O)c2c(O)cc(O)cc2O[C@@H]1c1ccc(O)cc1", + "O=C1c2c(O)cc(O)cc2O[C@H](c2ccc(O)cc2)[C@@H]1[C@@H]1C(=O)c2c(O)cc(O)cc2O[C@H]1c1ccc(O)cc1", + "O=C1Oc2cc(O)c3c(c2C12c1c(O)cc(O)cc1OC2c1ccc(O)c(O)c1)OC(c1ccc(O)c(O)c1)C(O)C3", + "Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4cnc5ccccc5c4)ccc3ncc21", + "CCOc1nc2cccc(C(=O)OCc3oc(=O)oc3C)c2n1Cc1ccc(-c2ccccc2-c2nc(=O)o[nH]2)cc1", + "C[C@H](NC(=O)c1c(N)nn2cccnc12)c1cc2cccc(C#Cc3cnn(C)c3)c2c(=O)n1-c1ccccc1", + "O=C1c2c(O)cc(O)cc2OC(c2ccc(O)cc2)C1c1c(O)cc(O)c2c1OC(c1ccc(O)cc1)C(O)C2", + "Oc1cc(O)c2c(c1)O[C@@]1(c3ccc(O)c(O)c3)Oc3cc(O)c4c(c3[C@@H]2[C@H]1O)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C4", + "Oc1cc(O)c2c(c1)O[C@@]1(c3ccc(O)c(O)c3)Oc3cc(O)c4c(c3[C@@H]2[C@H]1O)O[C@H](c1ccc(O)c(O)c1)[C@H](O)C4", + "Oc1cc(O)c2c(c1)OC1(c3ccc(O)c(O)c3)Oc3cc(O)c4c(c3C2C1O)OC(c1ccc(O)c(O)c1)C(O)C4", + "COc1c(O)c2c(=O)cc(OC)c3c4c(OC)cc(=O)c5c(O)c(OC)c6c(c(c1CC(C)=C6C(C)=O)c23)c54", + "CCc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(C#Cc2ccc(C(F)(F)F)cc2)s1", + "Cc1onc(-c2c(Cl)cccc2Cl)c1CNc1cccc(C(=O)c2cn(CCCC(=O)O)c3ccccc23)c1", + "CCOc1cn(-c2ccc(F)cc2C)nc1C(=O)Nc1ccc(Oc2ccnc3cc(OC)c(OC)cc23)c(F)c1", + "O=C1c2ccccc2C(=O)c2c(NCCc3ccc(O)cc3)ccc(NCCc3ccc(O)cc3)c21", + "O=C(NCC1CCCO1)c1cccc(N2C(=O)C3C4c5ccccc5C(c5ccccc54)C3C2=O)c1", + "NS(=O)(=O)c1ccc(Cc2c(-c3cccc(-c4ccccc4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1", + "COc1c(O)c2c(=O)cc(OC)c3c4c(OC)cc(=O)c5c(O)c(OC)c6c(c(c1CC(C)(O)C6C(C)=O)c23)c54", + "Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)[C@H]2c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2", + "Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)[C@@H]2c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2", + "Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)[C@H]2c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2", + "O=C(/C=C/c1ccc(O)cc1)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1c1c(O)cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc12", + "O=C(/C=C/c1ccc(O)cc1)OCC1OC(Oc2ccc3c(=O)cc(-c4ccc(O)c(O)c4)oc3c2O)C(O)C(O)C1O", + "O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@@H]1O", + "O=C(/C=C/c1ccc(O)cc1)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1c1c(O)cc(O)c2c(=O)cc(-c3ccc(O)c(O)c3)oc12", + "C[C@@H](C1CCCCC1)n1c(-c2cc3c(cc2Br)OCO3)nc2cc(C(=O)Nc3ccc(C#N)cc3)ccc21", + "CC#C/C(=N\\OC[C@H]1COCCN1)c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1", + "CNCc1ccc(C)c(NC(=O)c2ccc(Nc3nc(-c4ccccc4)c4ccccc4n3)cc2)c1", + "C=C(Oc1cc(C(=O)OCC2OC(n3ccc(=O)[nH]c3=O)C(OC(C)=O)C2OC(=O)c2c(C)cc(O)cc2OC)ccc1O)C(=O)O", + "CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CC(=O)NS(=O)(=O)c3ccccc3)cc1)C2", + "CN1C(=O)[C@@]23C[C@]4([C@]56C[C@@]78SS[C@@](CO)(C(=O)N7[C@H]5Nc5ccccc56)N(C)C8=O)c5ccccc5N[C@@H]4N2C(=O)[C@]1(CO)SS3", + "CCCCc1nc2cc(-c3cccnc3)c(C)nc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1", + "CCc1ccc(C(=O)Nc2cc(CN3CCN(C)CC3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2ccnn2c1", + "CC(=O)Nc1cc(Oc2ccc3c(C(=O)Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)cccc3c2)ncn1", + "CN(C)C(=O)/C=C/CNCCOc1ccc(/C(=C(/CC(F)(F)F)c2ccccc2)c2ccc3n[nH]c(F)c3c2)cn1", + "CN(CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1)c1ccccn1", + "CNC(=O)CCc1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)nn1-c1ccc(N2CCNCC2)cc1", + "O=C(COc1ccc2ccccc2c1)NC1CCCCC1NC(=O)COc1ccc2ccccc2c1", + "O=C1C=CC(O)(CC(=O)OC[C@H]2O[C@@H](OC(=O)CC3(O)C=CC(=O)C=C3)[C@H](OC(=O)Cc3ccccc3)[C@@H](O)[C@@H]2O)C=C1", + "CCN1CCN(Cc2ccc(C(=O)Nc3ccc(C)c(Oc4ccc5c(c4)CC(=O)N5)c3)cc2C(F)(F)F)CC1", + "Cc1ccc(NC(=O)c2ccc(CN3CC[C@H](N(C)C)C3)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cncnc2)n1", + "Cc1nc(Nc2ncc(C(=O)Nc3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3C)s2)cc(N2CCN(CCO)CC2)n1", + "COc1cc2c(cc1OC)CN(S(=O)(=O)c1ccc(OC)c(N3CCN(C(=O)c4ccc(F)cc4C(F)(F)F)CC3)c1)CC2", + "Cc1ccccc1C(C(=O)NC1CCCCC1)N(C(=O)Cn1cnc2ccccc21)c1cccc(F)c1", + "COc1ccc([C@H]2N[C@H](C(=O)O)Cc3c2[nH]c2ccccc32)cc1CN1CCN(c2ccccc2F)CC1", + "COc1c(C)cc(NC(=O)c2nn(Cc3ccc(F)cc3)c3c2CN(C(=O)c2ccc[nH]2)C[C@]3(C)C(N)=O)cc1C", + "O=C(C(c1ccccc1)c1ccccc1)N1CCN(CC(O)COc2cccc3ncccc23)CC1", + "COc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)Oc3cc(C)c(C(=O)NC(C)C(=O)O)c(O)c3)c(OC)c2)c(OC)c1", + "CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C/c1ccc(Cl)cc1", + "COC1CCC(n2c([C@@H]3CCCC(=O)N3c3ccc(F)c(F)c3)nc3cc(-c4c(C)noc4C)ccc32)CC1", + "Cc1ccccc1-c1cc(N2CCN(C)CC2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1", + "COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CN)cc1", + "C[C@@]12C[C@]3(O)O[C@H](O1)[C@]1(COC(=O)c4ccccc4)[C@H]3C[C@@]12O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@H]1O", + "C[C@]12C[C@@H](O)[C@@H]3C[C@@]1(O[C@@H]1O[C@H](COC(=O)c4ccccc4)[C@@H](O)[C@H](O)[C@H]1O)[C@]3(COC(=O)c1ccccc1)C(=O)O2", + "COc1cc([C@](O)(CCN(C)C)[C@@H](c2cc3cc(Br)ccc3nc2OC)c2cccc(OC)c2F)cc(OC)n1", + "CCc1nc2c(C)cc(N3CCN(CC(=O)N4CC(O)C4)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1", + "C[C@@H]1CN(CC(=O)Nc2ccc3c(c2)Cc2cccc(-c4cc(=O)cc(N5CCOCC5)o4)c2S3)C[C@H](C)O1", + "C=CC(=O)N1CCC[C@@H](n2nc(-c3cccc(C(=O)Nc4ccc(C(C)C)c(C)c4)c3)c3c(N)ncnc32)C1", + "C=C(C)[C@]1(O)CC[C@]2(C)[C@H](CC=C(C)[C@]23Oc2cc(-c4cccnc4)oc(=O)c2[C@@H]3O)[C@@]12CCC(=O)OC2", + "C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O", + "Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCN3CCCCCC3)cc2)c2ccc(O)cc12", + "N#Cc1ccc(CNC(=O)CCCCCN2CCN(c3ccccc3-c3ccccc3)CC2)cc1", + "CCc1cc2c(cc1N1CCC(N3CCOCC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O", + "O=C(C1CCN(Cc2cnn(-c3ccccc3)c2-n2cccc2)CC1)N1CCN(c2ccccc2)CC1", + "Nc1nc(Nc2ccc3c(c2)CC[C@@H](N2CCCC2)CC3)nn1-c1cc2c(nn1)-c1ccccc1CCC2", + "C=CC(=O)Nc1cc(Nc2nccc(-n3cc(CN(C)C)c(-c4ccccc4)n3)n2)c(OC)cc1N1CCOCC1", + "C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)/C=C/c3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](OC(=O)/C=C/c2ccccc2)[C@H]1O", + "C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)/C=C/c3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](OC(=O)/C=C/c2ccccc2)[C@H](O)[C@H]1O", + "COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](COC(C)=O)[C@@H](O)[C@@H](O)[C@H]4O)c(O)c3o2)cc1", + "COC(=O)C1(Cc2ccc(O)c(CC=C(C)C)c2)OC(=O)C(OC)=C1c1cc(O)c(O)c(CC=C(C)C)c1", + "O=C(c1c2ccccc2cc2ccccc12)N1CCC(N2CCC[C@@H](C(=O)N3CCOCC3)C2)CC1", + "C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C4CC4)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C", + "COc1ccc2c(c1)C(C(=O)N(Cc1ccc(N(C)C)cc1)c1ccc(C(C)C)cc1)CCC2", + "COC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)C12CC3CC(CC(C3)C1)C2", + "CC1=CC(=O)C2(OC3OC(C)C(O)C(OC(=O)/C=C/c4ccccc4)C3O)C=COC(OC3OC(CO)C(O)C(O)C3O)C12", + "COc1cc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc(OC)c1OC", + "COC(=O)C[C@H]1[C@]2(C)C3=C(C)[C@H](c4ccoc4)C[C@H]3O[C@@H]2[C@H](OC(C)=O)C2[C@](C)(C(=O)OC)C=CC(=O)[C@@]21C", + "CCCc1ccc(-c2ccc(N(C[C@@H](N)[C@@H](C)CC)C(=O)[C@@H]3C[C@H]3c3ccccn3)cc2)cc1", + "CC(C)(C)NS(=O)(=O)c1cccc2c(NC(=O)[C@H](Cc3ccccc3)NC(=O)C3CCCCC3)cccc12", + "COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C1CCC1)C(=O)N(c1c(C)cccc1C)C2", + "CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C", + "CCN(CC)C(=O)CC(C)(C(=O)/C=C/c1ccc(OC)c(OC)c1)C(=O)/C=C/c1ccc(OC)c(OC)c1", + "CNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(c2OC)CCC[C@H](N2CCN(CCO)CC2)C3)ncc1Cl", + "CC(C)[C@H]1c2ccc(F)cc2CC[C@@]1(CCN(C)CCCc1nc2ccccc2[nH]1)OC(=O)C1CC1", + "COC1CC(=O)C23C(=O)NC(Cc4c[nH]c5ccccc45)C2C(C)C2(C)OC2C3C=CCC(C)CC1O", + "COc1ccc(-c2cnn3c(N)c(-c4ccccc4)c(NC4CC(C)(C)N(C)C(C)(C)C4)nc23)cc1OC", + "CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccc(N3CCN(C)CC3)nc2)nc2c1cnn2C(C)C", + "COc1cc(/C=C/C(=O)OC[C@H]2O[C@@H](OCCc3ccc(O)c(O)c3)[C@H](O)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H]2O)ccc1O", + "C[C@@H]1O[C@@H](O[C@H]2[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)[C@H](O)[C@H](OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H]1O", + "C[C@@H]1O[C@@H](O[C@H]2[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)[C@H](OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H]1O", + "C=C(C(=O)O)[C@@H]1CC[C@@]2(C)C=CC(=O)[C@@H](CCC3(O)C(=O)C=C[C@]4(C)CC[C@@H](C(=C)C(=O)O)C[C@@H]34)[C@@H]2C1", + "COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1", + "COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=CC(=O)C(O)=C5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1", + "CC(CC(=O)CC(C)C1CC(=O)C2(C)C3=C(C(=O)C(O)C12C)C1(C)CCC(=O)C(C)(C)C1CC3=O)C(=O)O", + "COC(=O)CC[C@H](NC(=O)[C@H](CC(=O)OC)NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)OC)C(=O)CF)C(C)C", + "CC(C)(C)CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C", + "CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)NCCc1ccc(O)c(O)c1", + "CCc1c(O)cc(O)c(C(=O)c2ccc(OCCN3CCOCC3)c(OC)c2)c1CC(=O)N(CCOC)CCOC", + "CC(C)N(C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C1CC(CCc2nc3ccc(C(C)(C)C)cc3[nH]2)C1", + "C=CC(=O)N1CC[C@@H](Oc2nc(Nc3ccc(N4CCC(N5CCN(C)CC5)CC4)cc3)c(C(N)=O)nc2CC)C1", + "CCCC(=O)O[C@@H]1[C@@H]2[C@@H](OC(C)=O)[C@]3(C)C(=O)[C@H]4[C@@H](OC(C)=O)C(C)(C)C[C@H]4[C@]3(C)C(=O)[C@@]2(OC(C)=O)C[C@@H]1C", + "C/C=C(\\C)C(=O)O[C@@H]1[C@@H](C)[C@]2(O)[C@@H]3C=C(C)C(=O)[C@H]3CC(CO)=C[C@H]2C2C(C)(C)[C@@]21OC(=O)C(C)CC", + "CC(=CC(=O)CC(C)C(=O)O)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3O", + "C/C(=C\\C(=O)CC(C)C(=O)O)[C@H]1C[C@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)C1C[C@@H]3O", + "C[C@@H]1O[C@@H](O[C@@H]2C=C3CC[C@@H]4[C@H](CC[C@]5(C)[C@@H](c6ccc(=O)oc6)CC[C@]45O)[C@@]3(C)CC2)[C@H](O)[C@H](O)[C@H]1O", + "CC(CC(=O)C[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3=O)C(=O)O", + "O=C(OCOC(=O)[C@H]1CCCN1C(=O)CCCCC(=O)N1CCC[C@@H]1C(=O)OCOC(=O)OC1CCOCC1)OC1CCOCC1", + "C=CCCCCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C", + "CC(CC(=O)C[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O", + "CC(CC(=O)C[C@](C)(O)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O", + "NC(N)=NCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)O", + "CCC(=O)O[C@@H](O[P@](=O)(CCCCc1ccccc1)CC(=O)N1C[C@H](C2CCCCC2)C[C@H]1C(=O)O)C(C)C", + "C[C@@H]1CC[C@@]23CC[C@]4(C)[C@@](C=CC5[C@@]6(C)CC[C@H](O)C(C)(C)C6CC[C@]54C)(OC2=O)C3[C@H]1C", + "C[C@H]1[C@H](C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@@H](O)[C@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@H]12", + "CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12", + "CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12", + "CC1(C)C2CC[C@]3(C)C(C(=O)C=C4[C@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1O", + "C[C@H](CC(=O)C[C@@H](C)[C@H]1C[C@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O", + "COc1cc2c(NC3CCN(C(C)C)CC3)nc(C3CCCCC3)nc2cc1OCCCN1CCCC1", + "C=C[C@]1(C)C[C@@H](OC(=O)CSC2C[C@H]3CC[C@@H](C2)N3C)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O", + "CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)[C@@H](C)O", + "C[C@H]1[C@H](C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12", + "CC(C(O)/C=C/C(C)(C)O)C1CCC2(C)C3C(=O)C=C4C(CCC(O)C4(C)C)C3(C)CCC12C", + "CC1(C)CC[C@]2(C(=O)O)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O)C(CO)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1", + "CCC(C)C1NC(=O)C2CCCN2C(=O)C(CC(C)C(=O)O)OC(=O)CCNC(=O)C(C)N(C)C(=O)C(C(C)C)N(C)C1=O", + "CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O", + "CC1(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]3(C)C[C@H](O)[C@@]2(CO)[C@@H](O)[C@@H]1O", + "CCC(C)C1NC(=O)C2CCCN2C(=O)C(CC(C)C)OC(=O)CCNC(=O)C(C)N(C)C(=O)C(C(C)C)N(C)C1=O", + "CCC(C)C1NC(=O)C2C(C)CCN2C(=O)C(CC(O)CO)OC(=O)CCNC(=O)C(C)N(C)C(=O)C(C(C)C)N(C)C1=O", + "O=C[C@H](O)[C@@H](O)[C@H](O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO", + "CC1(C)CCC[C@](C)([C@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]2[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4[C@H](O)C[C@]23C)O1", + "CC(C)=CCC[C@@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O)C[C@]12C", + "COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC", + "CCCCNc1ccc(C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOC)cc1", + "CCC(C)C(O)C(=O)OC(C(=O)OC(C(=O)OC(C(=O)OCC(O)C(O)C(O)C(O)CO)C(C)CC)C(C)CC)C(C)CC", + "CCCCCC(O)CC(O)CC(=O)OC(CCCCC)CC(O)CC(=O)OC(CC(=O)O)CC(O)CCCCC", + "CC(O)C(CCCCCCCCCCCCCCCCC(O)C(C)NCC(=O)O)OC1OC(CO)C(O)C(O)C1O", + "COc1cc(O)c2c(=O)c(-c3c(O)cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc34)c(-c3ccc(O)cc3)oc2c1", + "COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1-c1c(O)cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc12", + "Cc1c(C(=O)Nc2ccc(Oc3ccnc4[nH]cc(-c5ccccc5)c34)c(F)c2)c(=O)n(-c2ccc(F)cc2)n1C", + "O=C(N[C@H]1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](Cc2ccc(Cl)cc2)C1)c1ccnc2ccccc12", + "CC(C)Oc1ccc(-c2nn([C@@H](C)c3oc4ccc(F)cc4c(=O)c3-c3cccc(F)c3)c3ncnc(N)c23)cc1F", + "COc1ccc(C2Oc3cc(O)cc(O)c3C(=O)C2C2C(=O)c3c(O)cc(O)cc3OC2c2ccc(O)cc2)cc1", + "COc1ncc(-c2ccc3c(Nc4cc(Oc5cc(F)cc(F)c5)cc(C(=O)O)c4)c(S(=O)(=O)NC4CC4)cnc3c2)c(OC)n1", + "COc1cc2nccc(Oc3ccc(NC(=O)c4cn(C(C)C)c(=O)n(-c5ccc(F)cc5)c4=O)cc3F)c2cc1OC", + "CCc1c(-c2ccccc2)c(-c2ccccc2)nn1-c1ccccc1-c1cccc(OCC(=O)O)c1", + "Cc1c(-c2ccc(C(N)=O)c3[nH]c4cc(C(C)(C)O)ccc4c23)cccc1-n1cnc2ccccc2c1=O", + "COCCNCc1ccc(-c2cc3nccc(Oc4ccc(NC(=S)NC(=O)Cc5ccc(F)cc5)cc4F)c3s2)nc1", + "CC(=O)N1CCC(c2cc(-c3ccc(NC(=O)c4cccn(-c5ccc(F)cc5)c4=O)cc3F)c3c(N)ncnn23)CC1", + "CCOC(=O)C1=C(C)NC(c2ccccc2)=C(C(=O)OCc2ccccc2)C1C#Cc1ccccc1", + "CN(C)C/C=C/C(=O)Nc1cccc(C(=O)Nc2cccc(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)c2)c1", + "CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)c2)cc1", + "COc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@](C#N)(c2ccc(Cl)cc2F)[C@H]1c1cccc(Cl)c1F", + "Cc1ccc2c(NS(=O)(=O)c3ccccc3Cl)cccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCNC2)n1", + "O=C(CN1C(=O)C2(CCCC2)NC[C@H]1c1cc(F)cc(F)c1)Nc1ccc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21", + "Cc1c(C(=O)Nc2ccc(Oc3ccnc4cc(OCC(C)(C)O)ccc34)c(F)c2)c(=O)n(-c2ccccc2)n1C", + "COc1ccc2c(Oc3ccc(NC(=O)c4c(C)n(CC(C)(C)O)n(-c5ccccc5)c4=O)cc3F)ccnc2c1", + "NCc1ccc(OCCCc2sc(-c3ccc4c(c3)/C(=N/Nc3nc5ccccc5s3)CCC4)nc2C(=O)O)cc1", + "CC1(C)Oc2cc(N3CCN(C(=O)OCc4ccccc4)CC3)c([N+](=O)[O-])cc2-c2c1cnn2-c1ccc(C(=O)O)cc1", + "CCN(CC)CCC(=O)N1N=C(c2c(-c3ccccc3)c3cc(Br)ccc3[nH]c2=O)CC1c1ccc(Br)cc1", + "O=C(O)c1ccc2c(c1)CCCC(c1ccc(Cl)cc1Cl)=C2c1ccc(O[C@H]2CCN(CCCF)C2)cc1", + "N#Cc1ccc(COc2cccc(C3CCN(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1", + "CC(C)(C)OC(=O)n1cc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c2ccccc21", + "N=c1c2c(-c3ccccc3)c(-c3ccccc3)n(Cc3ccccc3)c2ncn1C1CCC(O)CC1", + "CN1C(=O)[C@]2(Cc3cn([C@@]45C[C@@]67SS[C@@](CO)(C(=O)N6[C@H]4Nc4ccccc45)N(C)C7=O)c4ccccc34)SS[C@@]1(CO)C(=O)N2C", + "Cc1cccc(C)c1-n1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n2c3ccccc3nc12", + "COc1cc2cc(Oc3ccc4ccc(=O)oc4c3)c(=O)oc2cc1OC1OC(COC(=O)CC(C)(O)CC(=O)O)C(O)C(O)C1O", + "COc1cc(C(N)=O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F", + "CCN1CCN(C(=O)Cc2ccc(Nc3ncc(F)c(Nc4ccc(C(=O)Nc5ccccc5Cl)cc4)n3)cc2)CC1", + "O=C(NCCN1CCOCC1)c1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)ccnc2[nH]1", + "CC(=O)NC[C@H]1CN(c2ccc(OCC3(O)CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)c(F)c2)C(=O)O1", + "CN(C)C(=O)c1cc2cnc(Nc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)nc2n1C1CCCC1", + "c1ccc2c(Oc3nc(Nc4ccc(N5CCOCC5)cc4)c4ncn(C5CCCCC5)c4n3)cccc2c1", + "COC(=O)C1C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3O)C12", + "CC(O)(CC(=O)O)CC(=O)OC1[C@H](OC(=O)/C=C/c2ccc(O)c(O)c2)CC(O)(C(=O)O)C[C@H]1OC(=O)/C=C/c1ccc(O)c(O)c1", + "Cc1ccc(C(=O)N(CCCN)[C@@H](c2oc3cc(Cl)ccc3c(=O)c2Cc2ccccc2)C(C)C)cc1", + "CCC[C@@]1(CCc2ccccc2)CC(O)=C([C@H](CC)c2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cn3)c2)C(=O)O1", + "Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)NCc2cc(F)ccc2Oc2ccc3c(cnn3CCO)c2)cc1", + "Cc1cc(/C(O)=C2\\C(=O)C(=O)N(CCCN3CCOCC3)C2c2ccncc2)ccc1OCc1ccccc1", + "COc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cc1cn(C)c2ccc(NC(=O)OC3CCCC3)cc12", + "CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\\C(=O)Nc3ccc(-c4csc(-c5ccccc5)n4)cc32)c1C", + "COC(=O)c1ccc2c(C(=Nc3ccc(N(C)C(=O)CN4CCN(C)CC4)cc3)c3ccccc3)c(O)[nH]c2c1", + "COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\\Nc1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1)c1ccccc1", + "CCOC(=O)c1ccc(CN(Cc2ccc(-c3cccc(S(C)(=O)=O)c3)cc2)S(=O)(=O)c2c(C)cc(C)cc2C)o1", + "CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)cc(F)c5)cc34)c(NC3CCOCC3)c2)CC1", + "CC(=O)NCCc1cccc2ccc(OCCCOc3ccc4cccc(CCNC(C)=O)c4c3)cc12", + "CCN(C)C(=O)c1ccc2c(C(=Nc3ccc(CN4CCCCC4)cc3)c3ccccc3)c(O)[nH]c2c1", + "CC/C(=C(/c1ccc(OCCNC/C=C/C(=O)N(C)C)cc1)c1ccc2[nH]ncc2c1)c1ccccc1", + "COc1c(C)c(OC(=O)c2c(C)c(C)c(OC(=O)c3c(C)cc(O)c(C)c3O)c(C)c2OC)c(C)c(C)c1C(=O)O", + "CC(=O)NC1(c2ccccc2)CCN(CC[C@H](CN(C)C(=O)c2ccccc2)c2ccc(Cl)c(Cl)c2)CC1", + "Cc1cc(C)c2c(c1)[C@@H](N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1)CCCN2CC1CCC(C(=O)O)CC1", + "Cc1cc(C)c(NC(=O)N(Cc2ccc3c(c2)Cc2ccccc2-3)C2CCCCCC2)c(C)c1", + "CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C", + "Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)cc1", + "CC(=O)OC[C@@]1(C)[C@@H]2C[C@H](OC(C)=O)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](O)[C@@H]3[C@@]2(C)CC[C@@H]1OC(C)=O", + "CC(=O)OCC1(C)C(OC(C)=O)CCC2(C)C1CC(OC(C)=O)C1(C)Oc3cc(-c4cccnc4)oc(=O)c3CC21", + "CN1CCC(c2ccccc2CC(C)(C)Nc2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1", + "CCN1/C(=C\\C=C\\C2=[N+](CCCCCC(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)[O-])ccc21", + "Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(N4CCN(C)CC4)nc3)cc3c2c(C)cn3C(C)C)c(=O)[nH]1", + "CC[C@H](C)n1cc(C)c2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(-c3ccc(N4CCNCC4)nc3)cc21", + "COc1cc(C(=O)N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C", + "CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](O)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O", + "CC(=O)O[C@H]1C(=O)[C@]2(C)C(O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](O)C(C)=C1C2(C)C", + "CC(=O)O[C@H]1[C@H](OCCc2ccc(O)c(O)c2)O[C@H](COC(=O)/C=C/c2ccc(O)c(O)c2)[C@@H](O)[C@@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O", + "CC(=O)O[C@H]1[C@H](OCCc2ccc(O)c(O)c2)O[C@H](CO)[C@@H](OC(=O)/C=C/c2ccc(O)c(O)c2)[C@@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O", + "COc1cc(/C=C/C(=O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@]2(CO)O[C@H]2O[C@H](COC(=O)c3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1OC", + "CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H](CC(=O)[C@@H](NC(=O)c1cc(C)on1)C(C)C)Cc1ccc(F)cc1", + "Cc1cccc(C)c1N1Cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2N(C2CCCCC2)C1=O", + "CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccnc(N3CCN(C)CC3)c2)cc2c1cnn2C(C)C", + "CCC[C@@H](NC(=O)N1C(=O)C(CC)(CC)[C@@H]1Oc1ccc(C(=O)N2CCN(C)CC2)cc1)c1ccc2c(c1)OCO2", + "COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)cc1", + "CN1CCC(c2ccccc2CC(C)(C)Nc2nc(N3CCOCC3)nc(-n3c(S(C)(=O)=O)nc4ccccc43)n2)CC1", + "COc1cc(/C=C/C(=O)OC2C(CO)OC(OCCc3ccc(O)c(OC)c3)C(O)C2OC2OC(C)C(O)C(O)C2O)ccc1O", + "COC(=O)C[C@H]1C(C)(C)[C@H](OC(=O)C(C)C)C2CC3=C4CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CCC3[C@@]1(C)C2=O", + "CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)NCCNC(=O)c1ccccc1O", + "C[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2cccc(O)c2)cs1)C1CCCCC1)N(C)C(=O)OC(C)(C)C", + "CN(C)N(C)C(=O)[C@@]1(Cc2ccccc2)CCCN(C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)C1", + "CCN1C(C)(C)CC(Oc2ccc(C(=O)Nc3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3)nc2)CC1(C)C", + "COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCCN1CCCCC1", + "CC(C)C[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O", + "NCCOCCOCCNC(=O)Cc1ccc(Nc2nc(NCc3ccc(F)cc3)nc(NCC3CCCCC3)n2)cc1", + "CC1NC(=O)CNC(=O)C(C(C)C)NC(=O)C2CCCN2C(=O)C(C(C)C)NC(=O)C(Cc2c[nH]c3ccccc23)NC1=O", + "COC[C@@]12CCC(OC)C34C(C(C(OC)[C@@H]31)[C@]1(O)[C@@H]3[C@H]4C[C@@](O)([C@@H]3OC(=O)c3ccccc3)[C@@H](OC)[C@@H]1O)N(C)C2", + "COC[C@@]12CC[C@H](OC)[C@]34C([C@H]([C@H](OC)[C@H]13)[C@]1(O)[C@H]3[C@@H](OC(=O)c5ccccc5)[C@](O)(C[C@H]34)[C@@H](OC)[C@@H]1O)N(C)C2", + "COc1cc(C(=O)OCCCN2CCCN(CCCOC(=O)c3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1OC", + "CCC(C)C1NC(=O)C(Cc2ccccc2)NC(=O)C(CCCCCC(=O)C(C)O)NC(=O)C2CCCCN2C1=O", + "CCC(C)C1NC(=O)C(Cc2ccccc2)NC(=O)C(CCCCCC(=O)C(O)CO)NC(=O)C2CCCCN2C1=O", + "C/C=C(\\C)C(O)C(C)/C=C(C)/C=C/C/C(C)=C/Cc1nc(OC)c(OC)c(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)c1C", + "CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO", + "C=C[C@]1(C)C[C@@H](OC(=O)CSC(C)(C)CNC(=O)[C@H](N)C(C)C)C2(C)[C@H](C)CCC3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O", + "CCCCCCCCCCCCCC(=O)N[C@H](COC(=O)CN(C)C)[C@H](OC(=O)CN(C)C)c1ccc([N+](=O)[O-])cc1", + "COc1cc(O)c2c(=O)cc(-c3ccc(OC)c(-c4c(O)cc(O)c5c(=O)cc(-c6ccc(O)cc6)oc45)c3)oc2c1", + "COc1ccc(-c2cc(=O)c3c(O)cc(O)c(-c4cc(-c5cc(=O)c6c(O)cc(O)cc6o5)ccc4OC)c3o2)cc1", + "O=C(Nc1cccc(-c2nc(-c3ccc(NC(=O)c4cccnc4)cc3Cl)no2)c1)Nc1ccc(NC(=O)C2CC2)c(C(F)(F)F)c1", + "Cc1nc2c([nH]1)CCN(C(=O)c1ccc(NC(=O)c3ccccc3-c3ccccc3)cc1)c1ccccc1-2", + "COc1cc2nccc(Oc3ccc(NC(=O)c4cc5c(n(-c6ccccc6)c4=O)CCCC5=O)nc3)c2cc1OC", + "COc1ccc2cc(-c3cc(-c4cc(Cl)cc(Cl)c4)nn3[C@@H](C)c3ccc(C(=O)NCCC(=O)O)cc3)ccc2c1", + "CCOc1ccc(-n2c([C@@H](C)N(Cc3cccnc3)C(=O)Cc3ccc(OC(F)(F)F)cc3)nc3ncccc3c2=O)cc1", + "Cc1cccc(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(CC(=O)c3ccccc3C)C2=O)c1", + "Cn1cc(C2=C(c3cn(C4CCN(Cc5ccccn5)CC4)c4ccccc34)C(=O)NC2=O)c2ccccc21", + "COc1ccc2c(c1OCc1ccccc1)C[C@@H](C(=O)O)N(C(=O)C(c1ccccc1)c1ccccc1)C2", + "Cc1c(-c2c(F)cc(C(N)=O)c3[nH]c4c(c23)CC[C@H](C(C)(C)O)C4)cccc1-n1c(=O)c2cccc(F)c2n(C)c1=O", + "COc1cccc(-c2c(C)n(Cc3c(F)cccc3C(F)(F)F)c(=O)n(C[C@H](NCCCC(=O)O)c3ccccc3)c2=O)c1F", + "N#Cc1ccc(N2CCN(Cc3ccc(COc4cccc5c4CN([C@H]4CCC(=O)NC4=O)C5=O)cc3)CC2)c(F)c1", + "O=C(N[C@H](COC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)Cc1ccccc1)c1ccccc1", + "Cc1cc(C(=O)NC(C)(C)C)cc(C#Cc2ccc3c4c(oc3c2)C(C)(C)c2cc(NS(C)(=O)=O)ccc2C4=O)n1", + "C[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(cnn2-c2cccc(C(=O)N[C@@H]3CCOC3)c2)c1)c1ccc2c(c1)OCCO2", + "CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(NC(=O)c4cncc(-c5cccs5)c4)c3)cc2C(F)(F)F)CC1", + "O=C(CC(c1ccccc1)c1ccccc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1", + "Cc1nc(-c2ccc(-c3ccc(C(=O)N4CCc5cc6c(cc54)C4(CCN(C)CC4)CO6)cc3)c(C)c2)no1", + "Cc1ccc(NC(=O)c2ccc3c(c2)OCCO3)cc1NC(=O)c1ccc2nc(OCCN3CCCC3)ccc2c1", + "COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](c6cccs6)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O", + "CCOc1c2c(c(OCC)c3ncccc13)CN(c1ccc(CS(=O)(=O)NC(=O)Cc3ccccc3OC)cc1C)C2=O", + "Cc1[nH]c(/C=C2\\C(=O)Nc3ccc(S(=O)(=O)Cc4c(Cl)cccc4Cl)cc32)c(C)c1C(=O)N1CCC[C@@H]1CN1CCCC1", + "CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(Oc4ncnc5cc(OC)c(OC)cc45)c3)cc2C(F)(F)F)CC1", + "COc1ccc(-c2cccc(C(=O)N(C)C)c2)cc1S(=O)(=O)Nc1cccc(NCCNC(=O)c2cccc(C)c2)c1", + "C=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)C[C@@H]1CC#N", + "COc1ccc(CN2CCC(c3ccc4nc(C(=O)N5CCN(Cc6ccc(C(F)(F)F)cc6)CC5)[nH]c4c3)CC2)cn1", + "COc1cc2c(cc1N1C[C@@H](C)N[C@@H](C)C1)N(C(=O)c1ccc(-c3ccc(-c4noc(C)n4)cc3C)cc1)CC2", + "COc1cc(-c2nc(NC(=O)c3cc4cc(C)cc(C)c4n3CC(=O)O)sc2CCC2CCCCC2)c(OC)cc1Cl", + "Cc1cc(O[C@@H](CCC(F)(F)F)c2ccc(C(=O)NCCC(=O)O)cc2)cc(C)c1-c1ccc(C(C)(C)C)cc1", + "CN1CCN(c2ccc3nc(-c4ccc5nc(-c6cccc(OCCCC(=O)NCCCN=[N+]=[N-])c6)[nH]c5c4)[nH]c3c2)CC1", + "COC(=O)/C=C/c1cccc(N(Cc2ccc(-c3ccc(N(C)C)cc3)cc2)C(=O)C2CCCCC2)c1", + "CC1=C[C@@H](C)CC=C[C@H]2[C@@H]3O[C@]3(C)[C@@H](C)[C@H]3[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@]32C(=O)C=CC(=O)[C@@H]1O", + "C=C1[C@@H](C)[C@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@]23C(=O)C=CC(=O)[C@H](O)/C(C)=C\\[C@@H](C)CC=C[C@H]3[C@@H]1O", + "CCCCc1nc2ccc(NC(=O)NC3CCCCC3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1", + "COc1ccc(N(C(=O)Oc2c(C)cccc2C)c2ccnc(Nc3ccc(N4CCN(C)CC4)cc3)n2)c(OC)c1", + "COc1ccc(C2(CNC(=O)[C@](C)(Cc3c[nH]c4ccccc34)NC(=O)Nc3ccc([N+](=O)[O-])cc3)CCCCC2)nc1", + "Cc1cccc(Cn2nc(C3CC3)c3c(NC(=O)c4cnc5cc(OCCN6CCN(C)CC6)ccn45)cccc32)n1", + "C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OCC3(C)C=Cc4c(cc5occ(-c6ccc(O)cc6)c(=O)c5c4O)O3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O", + "Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(CN4CCOCC4)cc3)cc3c2cnn3C2CCCC2)c(=O)[nH]1", + "COc1ccc(N(C(=O)Nc2c(C)cccc2C)c2cc(Nc3ccc(N4CCN(C)CC4)cc3)ncn2)c(OC)c1", + "CCCCCCOC(=O)/N=C(\\N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)O)c4ccccn4)ccc3n2C)cc1", + "CCCCc1nc(-c2ccc(OCCCN(CC)CC)cc2)cn1-c1ccc(Oc2ccc(Cl)cc2)cc1", + "COc1ccc(C23C=C4C5CC6(O)CC7N(CCC57c5ccc(OC)c(OC)c5)C4(CC2NCC3)O6)cc1OC", + "COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5ccccc5c4CCN3C[C@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC", + "CC(C)=CCc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c2c(=O)c(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(-c3ccc(O)cc3)oc12", + "O=c1cc(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c12", + "C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@@H](CO)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O", + "C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O", + "O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12", + "O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12", + "C=CC(=O)Nc1cc(Nc2ncc(C(=O)OC(C)C)c(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C", + "CC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)[C@@H]3[C@@H](O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1[C@@H](C)[C@H](C)C(=O)O[C@@H]([C@H](O)[C@@H]2OC(C)=O)[C@]4(C)O", + "CC(C)(C)c1ccc(C(=O)CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1", + "CC(C)(C(=O)O)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1", + "COc1ccc(CCN(C)CCCOc2ccc(S(=O)(=O)c3c(C(C)C)n(C)c4ccccc34)cc2)cc1OC", + "Cc1ccc(S(=O)(=O)OCCOCCOCCOc2ccc(/C=C/c3ccc(N(C)C(=O)OC(C)(C)C)cc3)cn2)cc1", + "CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2noc(C)c2C)c(COCC)c1", + "COC(=O)C1=COC(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](COC(=O)/C=C\\c4ccc(O)cc4)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)C2C(CO)=CCC12", + "C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)OC(c3ccc(O)cc3)CC4=O)O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O", + "C=C1CC[C@H]2[C@@H](/C=C(/C)C(=O)[C@@]3(OC(C)=O)C[C@H](C)[C@H](OC(=O)Cc4ccccc4)[C@@H]3C1OC(C)=O)C2(C)C", + "COc1ccc2c3c4n(c2c1)[C@@H](C=C(C)C)OOC(C)(C)C[C@@H]4N1C(=O)[C@@H]2CCCN2C(=O)[C@]1(O)[C@H]3OCC=C(C)C", + "COc1cc(C)c(Sc2cnc(NC(=O)c3ccc(CNC(C)C(C)(C)C)cc3)s2)cc1C(=O)N1CCN(C(C)=O)CC1", + "CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCC(C)(C)CC3)cc2)cc1[N+](=O)[O-]", + "CC(=O)O[C@@H]1[C@H](OC(C)=O)C[C@@]2(C)C(CC[C@@H](C)[C@]23Cc2c(O)cc4c(c2O3)CN([C@@H](CCC(=O)O)C(=O)O)C4=O)C1(C)C", + "CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1", + "CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C(=O)N1CCC2(C=Cc3ccccc32)CC1", + "Cc1ccc(CCCO)c(NCc2ccc3nc(NCCCN4CCOCC4)n(Cc4nc(C)ccc4O)c3c2)c1", + "CC(=O)O[C@@H]1C(=O)C2=C(C(=O)C[C@H]3C(C)(C)C(=O)CC[C@]23C)[C@]2(C)C(=O)C[C@H]([C@H](C)CC(=O)CC(C)C(=O)O)[C@@]12C", + "CC[C@H](COc1cccnc1C1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)N2CCCC2)CC1)N1CCCC1", + "COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)C(C)C)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\\C)C2", + "O=C(c1ccc(C(=O)N2CCC(N3CCCC3)CC2)c(Nc2ccccc2)c1)N1CCC(N2CCCC2)CC1", + "CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CC(C)C)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O", + "CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O", + "COC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2", + "CCN1C[C@]2(OC(=O)c3ccccc3NC(C)=O)CC[C@H](OC)[C@]34C1[C@](O)(C[C@H]23)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@]1(O)[C@H]2OC", + "CC(=O)OC1CC(C(C)(C)O)OC2CCC3(C)OC4=C(C(=O)C=C5C(C)C(OC(C)=O)C6(C)C(C)OC546)C(O)C3C12C", + "COc1cc(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c2c(O)c(C(C)=O)c(C)cc2c1", + "CC(C)C(=O)OCC(=O)[C@@]12O[C@H](C3CCCCC3)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C", + "CC(C)C[C@@H]1NC(=O)[C@@H]2C[C@@]34C[C@@H]5[C@@]6(C)CCCC(C)(C)C6CC[C@@]5(C)N(c5ccccc53)[C@H]4N2C1=O", + "CNCCc1ccc(OC)c(Cc2cc(CCNC)cc(Cc3cc(CCNC)ccc3OC)c2OC)c1", + "Cc1c(O)cccc1C(=O)NC(CSc1ccccc1)C(O)CN1CC2CCCCC2CC1C(=O)NC(C)(C)C", + "Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C", + "CCN1C[C@]2(COC)[C@H](O)C[C@H](OC)[C@]34C1[C@H]([C@H](OC)[C@H]23)[C@]1(O)[C@H]2[C@@H](OC(=O)c3ccccc3)[C@](O)(C[C@H]24)[C@@H](OC)[C@@H]1O", + "CC[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\\C)C[C@@H](C)/C=C/C=C3\\CO[C@@H]4/C(=N\\O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2", + "C/C(=C(\\CCOC(=O)C(C)C)SS/C(CCOC(=O)C(C)C)=C(/C)N(C=O)Cc1cnc(C)nc1N)N(C=O)Cc1cnc(C)nc1N", + "CC(=O)OC(C)(C)/C=C/C(=O)C(C)(O)C1C(O)CC2(C)C3CC=C(C(C)(C)C(=O)O)C(CC(=O)O)C3(C)C(=O)CC12C", + "C[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](CCCCCCCCC[S+]([O-])CCCC(F)(F)C(F)(F)F)[C@H]3[C@@H]1CC[C@@H]2O", + "CCOC(=O)N1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)CC1", + "CO[C@H]1/C=C\\C=C(/C)C(=O)NC2=CC(=O)C(NCCN(C)C)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\\C)[C@@H]1OC(N)=O)C2=O", + "CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2C(=O)C=C2[C@@H]4[C@@H](C)[C@H](C)CC[C@]4(C)CC[C@]23C)[C@@]1(C)C(=O)O", + "CC(=O)O[C@@H](C[C@@H](C)C1=C2C[C@H](O)[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1=O)[C@H]1OC1(C)C", + "CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)[C@@H](OC(C)=O)C[C@]43O)C2)O[C@@H](C)[C@@H]1O", + "CC(=O)O[C@@H](C[C@@H](C)C1=C2C[C@H](O)[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1)[C@H]1OC1(C)C", + "CCCCCCCCCCCC(=O)O[C@@]12C[C@@H](C)[C@]3(O)C4C=C(C)C(=O)[C@@]4(O)[C@H](O)[C@@]4(CO)O[C@H]4[C@H]3[C@@H]1C2(C)C", + "CC(=O)OC(C)(C)CCC(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)[C@@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C", + "CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)CN)C(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)NCC(=O)O)C(C)C", + "CCC(C)C(OC(C)=O)C(=O)OC(C(=O)OC(C(=O)OC(C(=O)OCC(O)C(O)C(O)C(O)CO)C(C)CC)C(C)CC)C(C)CC", + "CCCCCCCCCCCCCCCC(=O)NCCCC[C@@H](N)C(=O)NCCCNCCCCNCCCN", + "COc1ccc(-c2cc(=O)c3c(O)cc(O)c(-c4cc(-c5cc(=O)c6c(O)cc(OC)cc6o5)ccc4OC)c3o2)cc1", + "C[C@@H]1O[C@@H](Oc2ccc3ccc(=O)oc3c2-c2c(O)ccc3cc(Oc4ccc5ccc(=O)oc5c4)c(=O)oc23)[C@H](O)[C@H](O)[C@H]1O", + "COc1ccc(-c2nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n(Cc3ccc(C(N)=O)cc3)c2-c2ccc(OC)cc2)cc1", + "O=C(O)c1cc(C(=O)O)c(C(=O)N(Cc2cccc(Oc3ccccc3)c2)[C@H]2CCCc3ccccc32)cc1C(=O)O", + "COCCNCc1ccc(-c2cc3nccc(Oc4ccc(NC(=O)C5(C(=O)Nc6ccc(F)cc6)CC5)cc4F)c3s2)nc1", + "NCCCOc1cc2ccccc2cc1C(=O)NCCOc1cc2ccccc2cc1C(=O)Nc1ccc(Cl)cc1O", + "Cc1cc(-c2cc(OC(=O)c3ccccc3)ccc2Cl)cc2nnc(Nc3ccc(OCCN4CCCC4)cc3)nc12", + "CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1", + "O=C(NN1CCCCC1)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(C#Cc3ccc(C(F)(F)F)cc3)s2)c1CNS(=O)(=O)N1CCCC1", + "O=C(O)Cc1cccc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)c1", + "O=C1[C@H](Cc2ccc(O)cc2)N2C(=O)CCN(C(=O)NCc3ccccc3)[C@H]2CN1Cc1cccc2ccccc12", + "CCOC(=O)c1ccc(NC(=O)O[C@H]2[C@H](OC(=O)Nc3ccc4c(c3)OCO4)[C@@H](OC(=O)Nc3ccc4c(c3)OCO4)[C@@H](OC)O[C@@H]2CO)cc1", + "O=C(Nc1ccc2[nH]nc(-c3ccncc3)c2c1)[C@@H]1CCN(CC(=O)N2CCN(c3ccc(-c4ncccn4)cc3)CC2)C1", + "CC1=C(C(=O)OC(C)C)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OC2CN(C(c3ccccc3)c3ccccc3)C2)=C(N)N1", + "CO[C@@H]1[C@]2(O)C(=O)N3/C=C\\C(C)(C)c4[nH]c5ccccc5c4/C=C\\3C(=O)N2[C@]23[C@H](CO)C(C)(C)N2c2ccccc2[C@]13O", + "CC(C)CCNC(=O)c1ccc2c(c1)nc(Nc1n[nH]c3ccc(-c4ccccc4OC(F)(F)F)cc13)n2C1CCC(O)CC1", + "C[C@H]1[C@H]2N(C(=O)CN(C)N2C(=O)NCc2ccccc2)[C@@H](Cc2ccc(OP(=O)(O)O)cc2)C(=O)N1Cc1cccc2cccnc12", + "C=CC(=O)Nc1cc(Nc2ncc(C(=O)Nc3cc(NC(=O)c4cc(OC)c(OC)c(OC)c4)ccc3C)c(NC)n2)ccc1C", + "CC(C)c1ccccc1Cc1cc(C(=O)Nc2ccc(S(=O)(=O)c3ccccc3C(C)(C)C)cc2)c(O)c(O)c1O", + "COc1cc(CN(CCc2ccccn2)C(=O)CCCCc2ccccc2)ccc1OCc1ccccc1", + "C=CCN1CC(=O)N2[C@@H](Cc3ccc(OP(=O)(O)O)cc3)C(=O)N(Cc3cccc4cn(C)nc34)C[C@@H]2N1C(=O)NCc1ccccc1", + "COc1c(C2OCC(OC(C)=O)C(OC(C)=O)C2OC(C)=O)c(O)cc2oc(-c3ccc(OC4OC(CO)C(O)C(O)C4O)cc3)cc(=O)c12", + "CN1CCN(C2CCN(C(=O)Nc3cc(Oc4ccc(NC(=O)C5(C(=O)Nc6ccc(F)cc6)CC5)c(F)c4)ccn3)CC2)CC1", + "CCc1c2c(nc3ccc(OC(=O)N4CCC(N5CCCCC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC", + "O=C(CC[C@H](NC(=O)OCc1ccccc1)C(=O)O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1", + "C/C=C\\NC(=O)C1NC(=O)C(CC(N)=O)NC(=O)C(NC(=O)C(=O)C(C)CC)Cc2ccc(O)c(c2)-c2cccc3c2NC(=O)C3(O)C1O", + "C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4cccc(C)c24)C3)C[C@@H]1CC#N", + "COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC", + "CN1CCN(c2ccc3nc(-c4ccc5nc(-c6cc(C(C)(C)C)c(O)c(C(C)(C)C)c6)[nH]c5c4)[nH]c3c2)CC1", + "O=C(O)Cn1nnc(-c2ccc(CN(CCCCOc3ccc(CN4CCCC4)cc3)CCc3ccccc3)cc2)n1", + "COc1ccc(-c2oc3c(CC=C(C)C)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1", + "COc1ccc(-c2oc3c(CC=C(C)C)c(O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1", + "C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc4c3)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O", + "C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)OC(c3ccc(O)cc3)CC4=O)O[C@H](COC(=O)CC(C)(O)CC(=O)O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O", + "C[C@@H]1O[C@@H](OCC2OC(Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)C(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C(O)C2O)[C@H](O)[C@H](O)[C@H]1O", + "CC1OC(OCC2OC(Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O", + "C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O", + "C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc4c3)O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O", + "C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O", + "C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O", + "C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(OC4OC(CO)C(O)C(O)C4O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O", + "O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12", + "O=c1c(OC2OC(CO)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12", + "O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12", + "CCCCCCCCCCCC(=O)c1c(O)cc(O)c(C2CC(c3ccc(O)cc3)Oc3cc(O)ccc32)c1O", + "CC(=O)OCC1=CCC2C(C=C(C)C(=O)C3(OC(C)=O)CC(C)C(OC(=O)c4ccccc4)C3C1OC(C)=O)C2(C)C", + "CCC(=O)NC1CCC(N2C(=O)N(c3ccccc3Cl)Cc3cnc(Nc4ccc(N5CCN(C)CC5)c(C)c4)nc32)CC1", + "CC(=O)O[C@@H]1[C@H]2[C@@H](OC(=O)c3ccccc3)[C@@H](C)C[C@]2(O)[C@H](OC(C)=O)[C@@]2(C)[C@@H]3CC(C)(C)C(=O)[C@]3(OC(C)=O)C[C@@]12C", + "C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(OCCO)c(OCCO)c4)oc4cc(OCCO)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O", + "CC(C)CN(CC(=O)N1CCN(CC(OCc2ccc3ccccc3c2)c2ccc(Cl)cc2Cl)CC1)CC(C)C", + "CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccc(N3CCN(C(C)C)CC3)nc2)cc2c1cnn2C(C)C", + "CC(C)NC(=O)C1CCC(n2c(NC(=O)c3ccc(F)cc3)nc3ccc(CN4CCC(C(C)(C)O)CC4)cc32)CC1", + "CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)OC)C(c1ccccc1)c1ccccc1)C1CCCCC1", + "NC(N)=NCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CCC(=O)c1ccccc1)C(=O)NCC1CCCCC1", + "COC[C@@]12CC[C@H](OC)[C@]34C([C@H]([C@H](OC)[C@H]13)[C@]1(OC(C)=O)[C@H]3[C@@H](OC(=O)c5ccccc5)[C@](O)(C[C@H]34)[C@@H](OC)[C@@H]1O)N(C)C2", + "COC[C@@]12CC[C@H](OC)[C@@]34[C@@H]5C[C@@]6(O)[C@H](OC(=O)c7ccccc7)[C@@H]5[C@@](OC(C)=O)([C@@H]([C@H](OC)[C@H]13)[C@H]4N(C)C2)[C@@H](O)[C@@H]6OC", + "COC[C@]12CN(C)[C@@H]3[C@@H]4[C@H](OC)[C@H]1[C@@]3([C@@H](OC)C[C@H]2O)[C@@H]1C[C@@]2(O)[C@H](OC(=O)c3ccccc3)[C@@H]1[C@]4(OC(C)=O)[C@@H](O)[C@@H]2OC", + "CCC(C)(OC(C)=O)C(=O)O[C@H]1[C@H](OC(C)=O)C[C@@H]2[C@@](C)([C@@H]3C[C@H]4C=CO[C@H]4O3)[C@H](C)C[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@@]12CO2", + "CCN1CC2(COC)C(O)CC(OC)C34C5CC6(O)C(OC)CC(O)(C5C6OC(=O)c5ccc(OC)cc5)C(C(OC)C23)C14", + "C[C@@H]1C/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@H]3O[C@@H]3/C=C/C(=O)O1)C[C@H](O)[C@H]2C(=O)O", + "COc1cc(/C=C/CCCN2CCCN(CCC/C=C/c3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1OC", + "Cc1c([C@H](C)[C@@H]2NC[C@@H](C)C[C@H]2O)ccc2c1C[C@H]1[C@H]2CC=C2C[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@@]21C", + "CC1=C2C(=O)[C@H]3[C@@H](CC=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]43C)[C@@H]2CC[C@]12O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C", + "C=C(CCC1=C(C)[C@H]2[C@H](CC3[C@@H]4CC=C5C[C@@H](O)C[C@@H](O)[C@]5(C)C4[C@H](O)C[C@@]32C)O1)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O", + "C=C(CCO)C(=O)OCC1OCC(OC(=O)C(=C)CCO[C@@H]2O[C@H](COC(=O)C(=C)CCO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)C(O)C1O", + "CC(O)(C(=O)C1CC1(CO)COC1OC(CO)C(O)C(O)C1O)C1C(O)CC2C3CC=C4CC(O)CC(O)C4(C)C3C(O)CC21C", + "CC1CCC2C(C)C3CCC4C(CC5C4CC(=O)C4CCC(OC6OC(CO)C(O)C(O)C6O)CC45C)C3CN2C1", + "C[C@H]1CC[C@@H]2N(C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](CC(=O)[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]54C)[C@@H]3CC[C@H]1[C@]2(C)O", + "C[C@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)O", + "O=C(CCCCCCC(=O)Nc1ccc(CNC(=O)OCCOCCOCCOC(=O)NCCOCCOCCCCCCCl)cc1)NO", + "CC12CC(c3ccc(O)cc3O1)C13OC1(c1ccc(O)cc1O)Oc1cc(-c4cc5ccc(O)cc5o4)cc(O)c1C3C2=O", + "CC1=C[C@H]2c3c(O)cc(-c4cc5ccc(O)cc5o4)cc3O[C@@]3(c4ccc(O)cc4O)Oc4cc(O)ccc4[C@H](C1)[C@@H]23", + "COc1ccc(C(=O)c2ccccc2-c2ccc3c(c2)S(=O)(=O)Cc2cc(C(=O)NCc4ccc(C)cc4)sc2-3)cc1", + "Cc1ccc2cc(-c3c(C)ccc(C(=O)c4c(-c5ccccc5)n(C)n(-c5ccccc5)c4=O)c3N)ccc2n1", + "O=c1[nH]c2ccccc2n1C1CCN(Cc2ccc(-c3[nH]c4cc5ncnc5cc4nc3-c3ccccc3)cc2)CC1", + "COc1ccc2c(C(=O)Nc3ccc(NC(=O)c4nn(C5CCN(C(=O)CC(C)(C)C#N)CC5)c5ccc(F)cc45)cc3Cl)cnn2c1", + "C[C@H](CCOc1cccc(CC(=O)O)c1)N(Cc1cccc(C(F)(F)F)c1Cl)CC(c1ccccc1)c1ccccc1", + "COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cccc4c(=O)c5cccc(OC)c5[nH]c34)cc1)CC2", + "COc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)ccnc2cc1OCCCN1CCOCC1", + "C=Cc1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)O)C(CCC(=O)O)=C4C)c(C)c3C=C", + "Cc1ccc(NC(=O)c2ccc(CN(CCN(C)C)C(=O)c3cccnc3)cc2)cc1Nc1nccc(-c2cccnc2)n1", + "CC(C)(C)Sc1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2ccc(OCc3ccc4ccccc4n3)cc12", + "CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21c2ccccc2C(=O)N1c1ccccc1B(O)O", + "C=CC(=O)Nc1ccc(CN(C(=O)Nc2c(Cl)c(OC)cc(OC)c2Cl)c2cc(Nc3ccc(N4CCN(C)CC4)cc3)ncn2)cc1", + "CCN(CC)C(=O)C(c1ccccc1)N1CCN(c2ccc(NC(=O)c3ccccc3-c3cccnc3)cc2F)CC1", + "COC(=O)CN(c1ccc(CN(c2ccc(OCc3ccc(C)cc3)c(C(=O)OC)c2)S(=O)(=O)Cc2ccccc2)cc1)S(C)(=O)=O", + "CC1=C(C(=O)OCCN(Cc2ccccc2)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C(P2(=O)OCC(C)(C)CO2)=C(C)N1", + "NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1", + "COc1cc(-c2c(C)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)/C=C/c2ccc(O)cc2)oc(=O)c1", + "COc1cc(-c2nn(C3CCC(N4CCN(C(C)=O)CC4)CC3)c3ncnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C", + "COc1cc(O)c2c(=O)c(OC3OC(COC(=O)CC(C)(O)CC(=O)O)C(OC4OC(C)C(O)C(O)C4O)C(O)C3O)c(-c3ccc(O)cc3)oc2c1", + "COc1cc(C2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](COC(=O)CC(C)(O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)cc3O2)ccc1O", + "COc1cc(O)c2c(=O)c(OC3OC(CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H]4O)C(O)C(O)C3O)c(-c3ccc(O)cc3)oc2c1", + "COc1cc(O)c2c(=O)c(OC3OC(CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)C(O)C(O)C3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(-c3ccc(O)cc3)oc2c1", + "COc1cc(O)c2c(=O)c(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H]4O)[C@H](O)[C@H](O)[C@H]3O)c(-c3ccc(O)c(O)c3)oc2c1", + "COc1c(O)cc2oc(-c3ccc(O)cc3)c(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(=O)c2c1O", + "COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)ccc1O", + "COc1cc(-c2oc3cc(O)c(OC)c(O)c3c(=O)c2O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@](O)(CO)[C@H]2O)ccc1O", + "Cc1cc(CCC[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)N[C@H](C)c2ccccc2)C(C)(C)C)ccc1-c1ccccc1", + "CCN(CC)CCOc1ccc(Nc2nc(-c3ccccc3NC(=O)CCN3CCN(C)CC3)nc3ccccc23)cc1", + "CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(NC(=O)CCC(=O)O)c1", + "CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)OC", + "CCC(C)N1c2ccccc2C(=O)N(C)c2cnc(Nc3ccc(C(=O)N4CCC(N5CCN(C)CC5)CC4)cc3OC)nc21", + "CC(=O)O[C@H]1[C@H]2[C@H]([C@@H]3[C@@H](O)[C@@H]4[C@H]([C@H](C)C=C5OC(=O)[C@@](C)(O)[C@@]54C)[C@@]3(C)[C@H]1OC(C)=O)[C@@H](O)C(=O)[C@H]1C[C@@H]3O[C@@H]3[C@H](OC(C)=O)[C@]21C", + "COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO[C@@H]3O[C@H](COC(=O)/C=C/c4cc(OC)c(O)c(OC)c4)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2C(CO)=CC[C@H]12", + "COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C2=CCOC(=O)CC3C(C(=O)OC)=COC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C3=CCOC(=O)CC12", + "C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1C/C=C(/C=O)[C@@H]1C(C(=O)OC)=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1C=C", + "CCN1C[C@]2(COC)[C@H](O)C[C@H](OC)[C@@]34[C@@H]5C[C@]6(O)[C@@H](OC)C[C@@](OC(C)=O)([C@H]5[C@H]6OC(=O)c5ccccc5)[C@@H]([C@H](OC)[C@H]23)[C@@H]14", + "CCN1C[C@]2(COC)CC[C@H](OC)[C@]34C1[C@H]([C@H](OC)[C@H]23)[C@]1(OC(C)=O)[C@H]2[C@@H](OC(=O)c3ccccc3)[C@](O)(C[C@H]24)[C@@H](OC)[C@@H]1O", + "CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC1=O", + "CCN(CC)CCS(=O)(=O)[C@@H]1CCN2C(=O)c3coc(n3)CC(=O)C[C@H](O)/C=C(C)/C=C/CNC(=O)/C=C/[C@@H](C)[C@@H](C(C)C)OC(=O)[C@@H]12", + "CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCC(N5CCN(CC6CC6)CC5)CC4)cc3OC)nc2N1C(C)C", + "CC1(C)[C@@H](OC(=O)CCC(=O)O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12", + "C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](OCCOCCOCCOCCOCCOCCOCCOC)CC[C@@]3(O)[C@H]1C5", + "CC[C@@H](C(=O)[C@@H](C)[C@@H](O)[C@H](C)CCc1ccc(C)c(O)c1C(=O)O)[C@H]1O[C@](CC)([C@H]2CC[C@](O)(CC)[C@H](C)O2)C[C@@H]1C", + "CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(N)=O)C(=O)O", + "CC[C@@H](C)[C@H]1C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N1C", + "CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@H](C[C@@H](C)C[C@H](O)CCCCCC[C@H](O)[C@H](C)N)OC(=O)CC(CC(=O)O)C(=O)O", + "CCCCCC(=O)O[C@@H]1[C@H](OC[C@H](O)[C@H](O)CO)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(=O)CCCCCCCCCCCCCO", + "CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@@H](O)[C@@H]([C@H](NC(=O)[C@@H]2C[C@@H](CCC)CN2C)[C@H](C)Cl)O[C@@H]1SC", + "CC(C)CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)O)C(C)C)C(C)C", + "CC(O)C(CCCCCCCCCCCCCCCCC(O)C(C)OC1OC(CO)C(O)C(O)C1O)OC1OC(CO)C(O)C(O)C1O", + "O=C(OCC1OC(Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)C(OC(=O)c2cc(O)c(O)c(O)c2)C(O)C1O)c1cc(O)c(O)c(O)c1", + "CO[C@@H]1[C@H](N(C)C(=O)c2ccccc2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4", + "CN(C)CC#Cc1ccc(OCCCc2sc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)c(F)c1", + "CC(C)(Oc1ccc(NC(=O)Nc2ccc(Cc3ccc(NC(=O)Nc4ccc(OC(C)(C)C(=O)O)cc4)c(Cl)c3)cc2Cl)cc1)C(=O)O", + "Cc1c2c(nn1C)CSCc1cc(n(C)n1)CSc1cc(c3ccccc3c1)OCCCc1c(C(=O)O)n(C)c3c-2c(Cl)ccc13", + "CN1CCN(c2ccc(Nc3cc(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4CO)cn(C)c3=O)nc2)CC1", + "CCC(=O)NC[C@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)N/C(C)=C\\C(=O)c1ccc(C(F)(F)F)cc1", + "CC1CC(OC2OC(COC(=O)/C=C/c3ccc(O)cc3)C(OC(=O)/C=C/c3ccc(O)cc3)C(O)C2O)Cc2cc(O)cc(O)c21", + "CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@H]5CO[C@](Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O", + "COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)C1c1cccc([N+](=O)[O-])c1", + "C=CC(=O)Nc1ccc(CN2C(=O)N(c3cc(OC)cc(OC)c3)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)cc1", + "CCn1c(CCCc2ccc(-c3ccc(NS(=O)(=O)c4ccccc4)cn3)cc2)nn(Cc2ccc(C(C)(C)C)cc2)c1=O", + "CC(=O)N1CCC2(CC1)c1cc(C#C[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)ccc1-c1ccc(C#C[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc12", + "COc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)Oc3cc(C)c(C(=O)NC(C)C(=O)O)c(O)c3)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)c(OC)c1", + "CC(C)[C@@]1(NC(=O)[C@@H]2C[C@@H]3c4cccc5[nH]cc(c45)C[C@H]3N(C)C2)O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O", + "CCOC(=O)Oc1c(OC)cc(C(=O)O[C@@H]2C[C@@H]3CN4CCc5c([nH]c6cc(OC)ccc56)[C@H]4C[C@@H]3[C@H](C(=O)OC)[C@H]2OC)cc1OC", + "CCN1C(=CC=CC=CC=CC2=[N+](CCCCCC(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)[O-])ccc21", + "COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC", + "CC(=O)OCC1OC(Oc2c(-c3ccc(O)cc3)oc3cc(OC4OC(CO)C(O)C(O)C4O)cc(O)c3c2=O)C(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)C(O)C1O", + "CN(CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)C(=O)c1ccc(CN2CCC(C(N)=O)CC2)cc1", + "COc1cc(-c2oc3cc(O)c(OC)c(O)c3c(=O)c2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)ccc1O", + "C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2ncc(OC)c3ccc(Cl)cc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1", + "CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4cccc(F)c4C3)CN2C1=O", + "CC(=O)OC1C(O)/C(C)=C\\C2C(OC(=O)c3ccccc3)C(C)CC2(OC(C)=O)C(OC(C)=O)C(C)C=CC(C)(C)C1OC(C)=O", + "CCC(CC)(NC(=O)C(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NC1(C(=O)NC(c2ccc(F)cc2)c2ccc(F)cc2)CCCC1", + "NC(=O)[C@@H]1CSSCCC(=O)N[C@@H](CCCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=O)N1", + "CCN1C[C@]2(COC)CC[C@H](OC)[C@]34C1[C@H]([C@H](OC)[C@H]23)[C@@]1(OC(C)=O)C[C@H](OC)[C@@]2(O)C[C@@H]4[C@@H]1[C@H]2OC(=O)c1ccc(OC)cc1", + "CCN1CC2(COC)C(O)CC(OC)C34C5CC6(O)C(OC)CC(OC(C)=O)(C5C6OC(=O)c5ccc(OC)cc5)C(C(OC)C23)C14", + "CCN1C[C@]2(COC)[C@H](O)C[C@H](OC)[C@]34C1[C@H]([C@H](OC)[C@H]23)[C@@]1(OC(C)=O)C[C@H](OC)[C@@]2(O)C[C@@H]4[C@@H]1[C@H]2OC(=O)c1ccc(OC)cc1", + "CCN(c1cc(C#CCN2CCOCC2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCC(N(C)CCOC)CC1", + "CC(C)CC1OC(=O)C2CCCN2C(=O)CCNC(=O)C(Cc2ccccc2)NC(=O)C(C(C)C)N(C)C(=O)C(C(C)C)N(C)C1=O", + "C=C(C)C(O)CCC(C)(O)C1(O)CCC2(C)C1C(OC(C)=O)CC1C3(C)CCC(OC(=O)CC(=O)O)C(C)(C)C3CCC12C", + "C[C@@H]1C[C@H]2O[C@@]3(O[C@@H]2C(C)(C)O)[C@H](O)[C@@]2(C)[C@@H]4CC[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]56C[C@@]46CC[C@]2(C)[C@@H]13", + "CC[C@@H](C)[C@H]1C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](CC(C)C)C(=O)N1C", + "O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(=O)c(O)c2c(O)c(O)cc([C@H]3Oc4cc(O)cc(O)c4C[C@H]3O)c2c1)c1cc(O)c(O)c(O)c1", + "O=C(/C=C/c1ccc(O)c2c1[C@H](C(=O)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O)[C@@H](c1ccc(O)c(O)c1)O2)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O", + "O=C(O[C@H](Cc1ccc(O)c(O)c1)C(=O)O)C1=Cc2cc(O)c(O)cc2[C@@H](c2ccc(O)c(O)c2)[C@@H]1C(=O)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O", + "Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3C[C@H](O)C[C@@H]3C(=O)O)cc2Cl)cccc1-c1ccc2c(c1)OCCO2", + "OC[C@H](Cc1ccccc1)Nc1nc(Oc2ccc3c(c2)CCC3)nc2c1ncn2Cc1ccc(-c2ccccc2)cc1", + "C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O[C@@H]2O[C@H](COC(=O)/C=C/c3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O", + "O=C(/C=C/c1ccc(O)cc1)O[C@H]1[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c2=O)O[C@H](CO)[C@@H](O)[C@@H]1O", + "CC1OC(OCC2OC(Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)C(O)C(O)C2OC(=O)/C=C/c2ccc(O)cc2)C(O)C(O)C1O", + "C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O[C@@H]2O[C@H](COC(=O)/C=C/c3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O", + "Cc1c(F)cccc1CCCCOc1ccc(C#Cc2ccc(F)c3c(CCCC(=O)O)c(C)n(CCCC(=O)O)c23)cc1", + "CCN(CC)CCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1c(SCc2ccc(F)cc2)nc(=O)c2c1CCC2", + "O=C(O)CCCCN(CCc1ccccc1OCc1ccc(CCc2ccccc2)cc1)Cc1ccc(C(=O)O)cc1", + "COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)(C)CN(C)CCC(c2ccccc2)c2ccccc2)C1c1cccc([N+](=O)[O-])c1", + "CN1CCN(C(=O)c2ccc(-n3nc(-c4ccc(C(=O)O)cc4)cc3-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc2)CC1", + "Cc1cn(CCN2CCN(c3ccccc3-c3cc(C#N)cc(C(=O)NCCCN4CCCC4)c3)CC2)c2ccccc12", + "CC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1[C@@H](C)[C@H](C)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@]4(C)O", + "CC(C)C1NC(=O)CNC(=O)C2CCCN2C(=O)C(Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)C(Cc2ccc(O)cc2)NC(=O)CNC1=O", + "CC(C)C1NC(=O)CNC(=O)C2CCCN2C(=O)C(Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)C(C(O)c2ccc(O)cc2)NC(=O)CNC1=O", + "CCOc1cc(C(=O)N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)c1ccccc1C(=O)N2C", + "CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O", + "CO[C@H]1/C=C/C=C/C=C/C[C@H](OC(=O)[C@@H](C)NC(=O)C2CCCCC2)[C@H](C)[C@@H](O)C(C)=CCCC2=C(O)C(=O)C=C(NC(=O)C1)C2=O", + "COc1cc(/C=C/C(=O)O[C@H]2[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O", + "COc1cc(CCO[C@@H]2O[C@H](CO[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](OC(=O)/C=C/c3ccc(O)c(O)c3)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2O)ccc1O", + "CCN1C[C@]2(COC)[C@H](OC(C)=O)C[C@H](OC)C34C1C([C@H](OC)[C@@H]32)[C@]1(OC(C)=O)[C@@H]2[C@H]4C[C@@](O)([C@@H]2OC(=O)c2ccccc2)[C@@H](OC)[C@@H]1O", + "CCN1C[C@@]2(COC)[C@H]3[C@@H](OC)[C@H]4[C@@H]1[C@]3([C@@H](OC)C[C@H]2OC(C)=O)[C@@H]1C[C@@]2(O)[C@H](OC(=O)c3ccccc3)[C@@H]1[C@]4(OC(C)=O)[C@@H](O)[C@@H]2OC", + "CO[C@H]1/C=C/C=C/C=C/C[C@H](OC(=O)[C@@H](C)NC(=O)C2CCCCC2)[C@H](C)[C@@H](O)/C(C)=C\\CCc2cc(O)cc(c2)NC(=O)C1", + "CCCCCCCCCCCC(=O)OCN1C(=O)CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc21", + "CC1(C)[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12", + "C=CC(C)(O)CC/C=C(\\C)C(=O)O[C@@H]1[C@@H](O)[C@H](OC(C)(C=C)CC/C=C(\\C)C(=O)O)O[C@H](CO)[C@H]1OC(=O)/C(C)=C/CCC(C)(O)C=C", + "CC(C)CC1OC(=O)C2C(C)CCN2C(=O)CCNC(=O)C(Cc2ccccc2)NC(=O)C(C(C)C)N(C)C(=O)C(C(C)C)N(C)C1=O", + "COC1C(O)C(C)OC(OC2C(CO)O[C@@H](O[C@@H]3CC4CCC5C(CC[C@]6(C)[C@@H](C7=CC(=O)OC7)CC[C@]56O)[C@@]4(C)[C@H](O)C3)C(O)C2O)C1O", + "CC(=C\\C(=O)O)/C=C(\\C)CC(C)CCCCC(O)C(CO)C(=O)OC(CCCCC(C)C/C(C)=C/C(C)=C/C(=O)O)C(CO)C(=O)O", + "CC1(C)CC[C@]2(C(=O)O)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(CO)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1", + "C[C@H]1O[C@@H](O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3C=C[C@]35OC[C@@]6(CCC(C)(C)C[C@H]63)[C@@H](O)C[C@]54C)[C@@]2(C)CO)[C@H](O)[C@@H](O)[C@H]1O", + "COc1cc2c(NC3CCN(C4CCCCC4)CC3)nc(N3CCCN(C(C)C)CC3)nc2cc1OCCCN1CCCCC1", + "C=C(C)[C@@H]1CC[C@]2(C(=O)OCC(N)(CO)CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12", + "OC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO", + "CCCC[C@@H](C)[C@@H](OC(=O)C[C@H](CC(=O)O)C(=O)O)[C@H](C[C@@H](C)C[C@H](O)CCCC[C@@H](O)C[C@H](O)[C@H](C)NC(C)=O)OC(=O)C[C@H](CC(=O)O)C(=O)O", + "CCCCCCCCN=c1ccn(CCCCCCCCCCn2ccc(=NCCCCCCCC)cc2)cc1", + "CC(C)(O)[C@H]1CC[C@@](C)([C@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]2[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C[C@]23C)O1", + "CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C", + "CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O)C[C@]12C", + "CC(C)=CCC[C@@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C", + "CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)c1ccco1)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN)C(N)=O", + "CC[C@@H](C)[C@H]1C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H]([C@H](C)CC)C(=O)O[C@H](C(C)C)C(=O)N1C", + "[N-]=[N+]=NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)NCCCCCC(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21", + "CCCCCC(O)CC(O)CC(=O)OC(CCCCC)CC(O)CC(=O)OC(CCCCC)CC(O)CC(=O)OCC(O)C(O)C(O)C(O)CO", + "O=S(=O)(O)c1ccc(N=C2C=CC(=C(c3ccc(Nc4ccc(S(=O)(=O)O)cc4)cc3)c3ccc(Nc4ccc(S(=O)(=O)O)cc4)cc3)C=C2)cc1", + "COC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)[C@H]1c2c(/C=C/C(=O)O[C@H](Cc3ccc(O)c(O)c3)C(=O)O)ccc(O)c2O[C@@H]1c1ccc(O)c(O)c1", + "COC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)/C=C/c1ccc(O)c2c1[C@H](C(=O)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O)[C@@H](c1ccc(O)c(O)c1)O2", + "CS[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccc(OC(C)C)nc4)c3c2)CCN(CC(=O)N2CC=C(c3ccc(-c4ncn(C)n4)cc3)CC2)C1", + "COc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)Oc3cc(C)c(C(=O)NC(C)C(=O)O)c(O)c3)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(C)=O)c2)c(OC)c1", + "CC[C@@H]([C@H](C)O)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cncn6)(c6ccc(F)cc6F)C5)cc4)CC3)cc2)c1=O", + "COC(=O)CC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)OC)C(=O)CF", + "CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)ccc2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OCCCO)c21", + "C=C1Cc2c(Cl)cc3[nH]c4c5c3c2[C@@]2(O)[C@@H]1C[C@@H]2C(C)(C)O[C@H]5C1CC[C@@]2(O)[C@@]35O[C@@H]3[C@H]3OC(C)(C)[C@H]3O[C@H]5CC[C@]2(C)[C@@]41C", + "C=C(C)[C@H]1O[C@H]2CC[C@@]3(C)[C@@](O)(CC[C@H]4[C@@H]5OC(C)(C)[C@H]6C[C@@H]7C(=C)Cc8c(Cl)cc9[nH]c(c5c9c8[C@@]76O)[C@@]43C)[C@]23O[C@@H]3[C@H]1O", + "Cc1c(C)n(CCCN2CCN(C)CC2)c2ccc(Oc3cccc(C(=O)N4CCN(CCc5ccc(F)cc5)CC4)c3)cc12", + "Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N1CCCNC1=O", + "CCCCC1(CCCC)CN(c2ccccc2)c2cc(SC)c(OCC(=O)N[C@@H](C(=O)N[C@@H](CC)C(=O)O)c3ccc(O)cc3)cc2S(=O)(=O)N1", + "CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1", + "CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCNC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O", + "CCN1C[C@]2(COC(=O)c3ccccc3N3C(=O)C[C@H](C)C3=O)CC[C@H](OC)[C@]34C1[C@](O)([C@@H](OC)[C@H]23)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@@H]1[C@H]2OC", + "CO/N=C1\\C[C@]2(C[C@@H]3C[C@@H](C/C=C(\\C)C[C@@H](C)/C=C/C=C4\\CO[C@@H]5[C@H](O)C(C)=C[C@@H](C(=O)O3)[C@]45O)O2)O[C@H](/C(C)=C/C(C)C)[C@H]1C", + "CC(=O)O[C@@H]1C[C@@]23C[C@@]24CC[C@H](OC2OC[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@@H]4CC[C@H]3[C@]2(C)CC3OC4(C[C@@H](C)C3[C@@]12C)OCC1(C)OC14", + "CC(=O)O[C@@H]1C[C@@]23C[C@@]24CC[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@@H]4CC[C@H]3[C@]2(C)C[C@@H]3O[C@]4(C[C@@H](C)[C@@H]3[C@@]12C)OC[C@@]1(C)O[C@@H]41", + "CC(=O)O[C@H](C[C@@H](C)[C@H]1C(=O)[C@H](O)[C@@]2(C)[C@@H]3CCC4C(C)(C)[C@@H](O[C@@H]5OC[C@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]12C)[C@@H]1OC1(C)C", + "CC(=O)O[C@H](C[C@@H](C)[C@H]1C(=O)[C@H](O)[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]12C)[C@@H]1OC1(C)C", + "COc1cc2c(NC3CCN(CC4CCCCC4)CC3)nc(N3CCCN(C(C)C)CC3)nc2cc1OCCCN1CCCCC1", + "CC(C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O", + "CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O", + "COC(=O)C(Cc1ccc(O)c(O)c1)OC(=O)C=Cc1ccc(O)c2c1C(C(=O)OC(Cc1ccc(O)c(O)c1)C(=O)OC)C(c1ccc(O)c(O)c1)O2", + "CN([C@@H](Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1)C(=O)N1CCN(c2ccccc2)CC1)S(=O)(=O)c1cccc2cnccc12", + "COc1cc2c(cc1OC)CN(CCc1ccc(-n3nnc(-c4cc(OC)c(OC)cc4NC(=O)c4cc(=O)c5ccccc5o4)n3)cc1)CC2", + "Cc1cc(N2CCN(c3ccc(C(=O)Nc4ccc(F)cc4)cc3)CC2)ccc1OC[C@@H]1CO[C@@](Cn2cncn2)(c2ccc(F)cc2F)C1", + "COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cc(OC)c(OC)cc3NC(=O)c3cnc4ccccc4c3)cc1)CC2", + "Cc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cnn1CC12CC3CC(CC(C3)C1)C2", + "COc1cc([C@@H]2c3c(cc(OC)c(O)c3OC)C=C(C(=O)NCCc3ccc(O)cc3)[C@H]2C(=O)NCCc2ccc(O)cc2)cc(OC)c1O", + "COc1cc(/C=C/C(=O)OC[C@H]2O[C@@H](O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3c3c(OC)cc4oc(-c5ccc(O)cc5)cc(=O)c4c3O)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O", + "C=CC1=C(C)C2=NC1=CC1=NC(=CC3=C(C)C(=C(O)O)C(=N3)C(CC(=O)N[C@@H](CC(=O)O)C(=O)O)=C3NC(=C2)[C@@H](C)[C@@H]3CCC(=O)O)C(CC)=C1C", + "COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3", + "COc1cc2c3c(c1OC)Oc1ccc(cc1)C[C@@H]1c4c(cc(OC)c(OC)c4Oc4ccc(cc4)C[C@H]3N(C)CC2)CCN1C", + "COc1ccc2cc1Oc1ccc(cc1)C[C@@H]1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)cc3c1[C@@H](C2)N(C)CC3", + "C=C1[C@H](OC(=O)c2ccccc2)C[C@H]2[C@@H](/C=C(\\C)C(=O)[C@@]3(OC(C)=O)C[C@H](C)[C@H](OC(=O)c4ccccc4)[C@@H]3[C@H]1OC(C)=O)C2(C)C", + "CCOc1ccc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OCc5ccc(C)cn5)ccc43)cc2)cn1", + "COc1cc(Cl)c(C(=O)N[C@@H](CNC2CCC(N)CC2)Cc2ccc(C#N)cc2)cc1-c1ccc(CN[C@H](C)c2ccc(C)cc2)o1", + "COc1ccc(C[C@@H]2c3cc(Oc4cc(C[C@@H]5c6cc(OC)c(OC)cc6CCN5C)ccc4O)c(OC)cc3CCN2C)cc1", + "COc1cc2c(cc1OC)[C@@H](Cc1ccc(Oc3cc(C[C@@H]4c5cc(OC)c(OC)cc5CCN4C)ccc3O)cc1)N(C)CC2", + "CC(C)(C)[C@@H]1NC(=O)O[C@@H]2CCC[C@H]2OC/C=C/C(F)(F)c2nc3ccccc3nc2O[C@@H]2C[C@@H](C(=O)N[C@]3(C(=O)NS(=O)(=O)C4(C)CC4)C[C@H]3C(F)F)N(C2)C1=O", + "CC(C)=CCC/C(C)=C/Cc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)C1=C[C@@H]3C[C@H]4C(C)(C)O[C@@](C/C=C(/C)C(=O)O)(C3=O)[C@@]14O2", + "COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CCC(N4CCN(C)C(=O)C4)CC3)cc1)C(=O)C2", + "COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\\CCCCN(C)C(=O)[C@@H]4C3)cc(-c3nc(C(C)C)cs3)nc2c1C", + "COc1ccc(-c2oc3c(CC=C(C)C)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)cc1", + "CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1CC(O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1", + "CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1", + "C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1C[C@H]1CCCCCc1nc3ccc(OC)cc3nc1O2)C(=O)NS(=O)(=O)C1CC1", + "C=C(C)[C@@H](CC=C(C)C)C[C@@]12C[C@@H](CC=C(C)C)C(C)(C)[C@@](CC=C(C)C)(C(=O)/C(=C(\\O)c3ccc(O)c(O)c3)C1=O)C2=O", + "COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C", + "COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCC(C)(C)S)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\\C)C2", + "COc1cc(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c2c(O)c(C(C)=O)c(C)cc2c1", + "CCC(C)C1NC(=O)C2CCCN2C(=O)C(NC(C)=O)C(C)OC(=O)C(Cc2ccc(OC)cc2)N(C)C(=O)C2CCCN2C(=O)C(C(C)C)NC1=O", + "CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)C1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C", + "C=C(CCO)C(=O)OCC1OCC(OC(=O)C(=C)CCO[C@@H]2O[C@H](COC(=O)C(=C)CCO[C@@H]3O[C@H](COC(=O)C(=C)CCO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)C(O)C1O", + "C=C1CC[C@@]2(OC1)O[C@H]1CC3[C@@H]4CC=C5C[C@@H](O)C[C@@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@]5(C)C4CC[C@]3(C)[C@H]1[C@@H]2C", + "C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]2CC[C@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C3", + "C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]2CC[C@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3", + "C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]2CC[C@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3", + "CC(=O)NC1C(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(C(=O)O)C(O)CC34C)C2(C)C)OC(CO)C(O)C1O", + "CC(=O)N[C@H]1[C@H](O[C@H]2CC[C@]3(C)C4CC=C5[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)[C@H](O)C[C@@]5(C)[C@]4(C)CC[C@H]3C2(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O", + "CC(=O)OC1CC2(C)C3=CCC4(C)C5C(O)C(O)C(C(C)C)C5(C)CCC4(C)C3CCC2C(C)(C)C1OC1OC(CO)C(O)C(O)C1O", + "CC1CCC2(OC1)OC1CC3C4CCC5C[C@@H](O[C@@H]6O[C@H](CO[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)C4CC[C@]3(C)C1C2C", + "CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)[C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)O", + "CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(C)=O)C(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(N)=O)C(C)C", + "CC(=O)NC1C(OC(C)(C)C2CCC3(C)C=C(C4CCC5C4(C)CC(O)C4OC(C(C)(C)O)CCC45C)CCC3O2)OC(CO)C(O)C1O", + "CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@H]2OC(=O)O[C@@]21C", + "CCC(C)C(OC(C)=O)C(=O)OC(C(=O)OC(C(=O)OC(C(=O)OC(C(=O)OCC(O)C(O)C(O)C(O)CO)C(C)CC)C(C)CC)C(C)CC)C(C)CC", + "CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O", + "O=C(NC1CCN(CCCCC2(C(=O)NCC(F)(F)F)c3ccccc3-c3ccccc32)CC1)c1ccccc1-c1ccc(C(F)(F)F)cc1", + "CCOC(=O)[C@]1(c2ccccc2)N=C(c2ccc(OC)cc2)N(Cc2ccccc2)[C@@H]1c1ccc(NCc2ccccc2)cc1", + "Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCCC(=O)NCc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)c1nnc(C)n1-2", + "COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)c(OC)c3c1[C@H](C2)N(C)CC3", + "C[C@@H]1O[C@@H](O[C@H]2[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)[C@H](O)[C@H](OC(=O)/C=C/c2ccc(O)cc2)[C@H]1OC(=O)/C=C/c1ccc(O)cc1", + "CC1(C)CC[C@]2(C(=O)n3cnc(-c4ccccn4)c3)CC[C@]3(C)[C@H](C(=O)C=C4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1", + "CC1(C)CC[C@]2(C(=O)n3cnc(-c4cccnc4)c3)CC[C@]3(C)[C@H](C(=O)C=C4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1", + "C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3F)C(=O)N(Cc3cccc(N4CC(N5CCN(CC)CC5)C4)n3)C[C@@H]2N1C(=O)NCc1ccccc1", + "CCCCCCOC(C)C1=C(C)C2=NC1=CC1=NC(=CC3=C(C)C4=C(O)CC(=C5NC(=C2)[C@@H](C)[C@@H]5CCC(=O)O)C4=N3)C(CC)=C1C", + "COc1cc(OC2OC(CO)C(O)C(O)C2O)cc2c1C(c1c(O)cc(O)c(CC=C(C)C)c1OC1OC(CO)C(O)C(O)C1O)C(O)C(c1ccc(O)cc1)O2", + "COc1ccc(-c2oc3c(CC=C(C)C)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1", + "COc1ccc(-c2oc3c(CC=C(C)C)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1", + "COc1ccc(-c2oc3c(CC=C(C)C)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)cc1", + "C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O", + "C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O", + "O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCOCCOCCOCCOCCC(=O)NCCC(=O)N1Cc2ccccc2C#Cc2ccccc21", + "CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O", + "COc1cc(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c2c(O)c3c(=O)cc(C)oc3cc2c1", + "CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O", + "CC(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NC(CO)C(=O)NC(CO)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(CCC(=O)O)C(=O)NC(CCC(N)=O)C(=O)O", + "CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)c1nccs1)OC)N(C)C(=O)[C@@H](NC(=O)C(C)(C)N)C(C)C", + "C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C[C@@H](O[C@@H]6O[C@H](C)[C@H](O)[C@H](O)[C@H]6O)[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C", + "C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C", + "CC(=O)C1=CCC2C3CCC4CC(O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CCC4(C)C3CCC12C", + "C[C@@H]1CC[C@@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C", + "C[C@@H]1CCC2(NC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@@H](CO)[C@H](O[C@@H]7O[C@H](C)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C", + "CC1CCC2(NC1)OC1C(=O)C3C4CCC5CC(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CCC5(C)C4CCC3(C)C1C2C", + "CC(=O)N[C@H]1[C@H](O[C@@H]2O[C@@H](C[C@@H](O)[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)[C@H](O)[C@H](O)[C@H]2NC(=O)/C=C/CCCCCCCCCCC(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O", + "COCC1OC(OC(C)(C)C2CCC3(C)C=C(C4CCC5C4(C)CC(O)C4OC(C(C)(C)O)CCC45C)CCC3O2)C(NC(C)=O)C(O)C1O", + "CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@@H](NC)C(C)C)C(C)C", + "CC(OC(=O)C(NC(=O)C(C)OC(=O)C(NC(=O)C(O)C(C)C)C(C)C)C(C)C)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OCC(O)CO)C(C)C)C(C)C)C(C)C", + "NCCC(O)(P(=O)(O)O)P(=O)(O)O", + "N[C@@H](CCl)C(=O)O", + "Nc1nc(N)nc(N)n1", + "NC(N)=NCC(=O)O", + "NC(COP(=O)(O)O)C(=O)O", + "NCCCS(=O)(=O)O", + "CC(C)=CCc1c(-c2ccc(O)cc2O)oc2c([C@H]3C=C(C)C[C@@H](c4ccc(O)cc4O)[C@@H]3C(=O)c3ccc(O)cc3O)c(O)cc(O)c2c1=O", + "CC(C)=CC[C@]12Oc3cc(O)c([C@H]4C=C(C)C[C@H](c5ccc(O)cc5O)[C@H]4C(=O)c4ccc(O)cc4O)c(O)c3C(=O)[C@@]1(O)Oc1cc(O)ccc12", + "c1ccc(Cn2c(-c3ccc(OC[C@H](C4CCNCC4)n4c(-c5ccccc5)nc5ccccc54)cc3)nc3ccccc32)cc1", + "COCCN1CCC(N(Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)C(=O)Cn2c(SCc3cccc(F)c3F)cc(=O)c3ccccc32)CC1", + "C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O[C@@H]4O[C@H](COC(=O)C(CC(=O)O)OC(=O)/C=C/c5ccc(O)cc5)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O", + "Oc1ccc2c3c1O[C@H]1c4[nH]c5c(c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314)C[C@@]1(O)[C@H]2Cc3ccc(O)c4c3[C@@]1(CCN2CC1CC1)[C@H]5O4", + "Cc1cnc(C(=O)N[C@H]2CCCCC/C=C\\[C@@H]3C[C@@]3(C(=O)NS(=O)(=O)C3CC3)NC(=O)[C@@H]3C[C@@H](Oc4nc5ccccc5c5ccccc45)CN3C2=O)cn1", + "CC1=CC=C/C=C/[C@H](C)[C@@H](O)CC(=O)/C(C)=C/C[C@H](O)/C=C/[C@H](C)[C@H](O)[C@@H](C)/C=C(\\C)C(=O)c2c(O)c(C)cc3c2C(=O)C=C(NC1=O)C3=O", + "NCCCC[C@H](NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)/C=C/c1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O", + "C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O", + "CC[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]3C[C@H]3CCCCC(F)(F)c3nc4ccc(OC)cc4nc3O2)[C@@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2(C)CC2)C[C@H]1C(F)F", + "COc1c(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc2oc(-c3ccc(O)cc3)c(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(=O)c2c1O", + "CC(C)c1nc(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1", + "CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccccc2)NC1=O", + "CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](C)N)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)O", + "CC1=C(C)C(=O)OC(C(C)C2CCC3C4CC=C5CC(OC6OC(COC7OC(CO)C(O)C(O)C7O)C(O)C(O)C6O)CC(O)C5(C)C4CCC23C)C1", + "CC1=C(C)C(=O)OC(C(C)(O)C2CCC3C4CC=C5CC(OC6OC(COC7OC(CO)C(O)C(O)C7O)C(O)C(O)C6O)CC(O)C5(C)C4CCC32C)C1", + "CC1=C(CO)CC(C(C)C2CCC3C4CC=C5CC(OC6OC(COC7OC(CO)C(O)C(O)C7O)C(O)C(O)C6O)CC(O)C5(C)C4CCC23C)OC1=O", + "CCCCCCCCCCCCCC/C=C/C(=O)N[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@@H](C[C@@H](O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O", + "CCCCCC(O)CC(=O)O[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OCC(O)CCCCCCCCCCCC(O)CC(=O)O)O[C@@H]2COC(C)=O)O[C@H](CO)[C@@H](O)[C@@H]1OC(C)=O", + "CCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)O[C@H](C)C[C@@H]1N(C)C", + "CC(CCCCCC(CCCCCCCCCCCC(CC(=O)O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O", + "CCCN1C[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@H]1C", + "CCn1nc(C2CC2)cc1Nc1nc(C(=O)NCCCc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)nc2[nH]c3cc(-c4c(C)noc4C)c(OC)cc3c12", + "O=C(CCCCCCC(=O)Nc1ccc([C@H]2O[C@@H](CSc3nc(-c4ccccc4)c(-c4ccccc4)o3)C[C@@H](c3ccc(CO)cc3)O2)cc1)NO", + "CC1=C(C)C(=O)C(C(C)(C)CC(=O)N(CCCCSC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)Cc2cccc(-c3ccc(Cl)cc3)c2)=C(C)C1=O", + "CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1CCC(C)C(=O)O[C@@H]([C@H](OC(=O)c1ccoc1)[C@@H]2OC(C)=O)C4(C)O", + "CCCCOCCOc1ccc(-c2ccc3c(c2)/C=C(/C(=O)Nc2ccc([S@@+]([O-])Cc4cncn4CCC)cc2)CCCN3CC(C)C)cc1", + "CC(=O)O[C@@H]1[C@@H](O)[C@@H](O)[C@H](O[C@H]2[C@H](Oc3c(-c4ccc(O)cc4)oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc(O)c4c3=O)O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@@H]2O)O[C@H]1C", + "CC1NC(=O)CCCNC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(C)NC(=O)C(C(C)C)NC(=O)C(C(C)c2ccccc2)NC(=O)C(C(C)C)NC1=O", + "CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)O", + "CC(C)C1=CC(=O)[C@@](C)([C@H]2[C@H](O)C[C@@]3(C)[C@@H]4CC=C5[C@@H](CC[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C5(C)C)[C@]4(C)C(=O)C[C@]23C)O1", + "NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O", + "C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O", + "C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12", + "CC[C@@H]1C[C@H]2CC[C@H](O2)[C@H](C)C(=O)O[C@@H](C)C[C@@H]2CC[C@@H](O2)[C@@H](C)C(=O)O[C@H](C)C[C@H]2CC[C@H](O2)[C@H](C)C(=O)O[C@@H](C)C[C@@H]2CC[C@@H](O2)[C@@H](C)C(=O)O1", + "CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CCC(O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)C5CC[C@]43C)[C@@H]2C1", + "CC(CCC(O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1CC[C@@]2(C)C3[C@@H](O)CC4C(C)(C)C=CC(=O)[C@@]45C[C@@]35CC[C@]12C", + "CCC(=O)O[C@@H]1CC(=O)O[C@H](C)C/C=C/C=C/[C@H](O)[C@H](C)C[C@H](CC=O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@H]1OC", + "CC(C)(O)[C@@H]1CC[C@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]56C[C@@]46CC[C@]23C)O1", + "CC(C)(O)[C@@H]1CC[C@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]56C[C@@]46CC[C@]23C)O1", + "CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]1CC[C@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]56C[C@@]46CC[C@]23C)O1", + "CC(C)(O)[C@H]1CC[C@@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]56C[C@@]46CC[C@]23C)O1", + "C=CC(C)(O)CC/C=C(\\C)CC/C=C(\\C)COC1OC(C)C(OC2OC(C)C(OC3OC(C)C(OC4OC(C)C(OC(C)=O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C1O", + "CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O)C[C@]12C", + "CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O)C[C@]12C", + "CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN2CCCCC2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCC1", + "CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)/C(=N\\OCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O", + "COC(=O)CC(CCCCCCCCCCCC(CCCCCC(C)OC1OC(CO)C(O)C(O)C1O)OC1OC(CO)C(O)C(O)C1O)OC1OC(CO)C(O)C(O)C1O", + "O=C(O[C@@H]1[C@@H](O)[C@H](Oc2cc(O)c3c(c2)O[C@H](c2ccccc2)CC3=O)O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)O[C@@H]12)c1cc(O)c(O)c(O)c1", + "CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2)cc1[N+](=O)[O-]", + "Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCCCCCNC(=O)COc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)c1nnc(C)n1-2", + "C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@H]2OC(=O)/C=C/c2ccc(O)cc2)[C@H](O)[C@H](O)[C@H]1O", + "C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3c(-c4ccc(O)cc4)oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5OC(=O)/C=C/c5ccc(O)cc5)cc(O)c4c3=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O", + "C[C@@H](NC(=O)[C@@H](CC(=O)N1CCC(N2CCCCC2)CC1)N1C(=O)[C@@H](N2C(=O)OC[C@@H]2c2ccccc2)[C@H]1/C=C/c1ccccc1)c1ccccc1", + "CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OCCCN3CCOCC3)c21", + "COc1ccc2cc(S(=O)(=O)N[C@H](CC(=O)N[C@H](Cc3ccc(CN4[C@H](C)CCC[C@@H]4C)cc3)C(=O)N(C)C(C)C)c3ccc4c(c3)OCO4)ccc2c1", + "COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@H](c2cc(OC)c(OC)c(OC)c2)C2CCCCC2)c2cccc(OCC(=O)O)c2)cc1OC", + "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@@H](O[C@]4(CO)O[C@H](CO)[C@@H](O)[C@@H]4OC(=O)/C=C/c4ccc(O)cc4)O[C@H](CO)[C@H]3OC(=O)/C=C/c3ccc(O)cc3)O[C@H]2C)[C@H](O)[C@H](O)[C@H]1O", + "COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(CCC(=O)OC[C@H]2O[C@@H](Oc3cc(OC)c(C4OC(=O)C(C)(O)C4O)cc3CCC(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)cc1C1OC(=O)C(C)(O)C1O", + "CC[C@H](NC(=O)[C@H](C)NC)C(=O)N1C[C@@H](O)C[C@H]1Cc1c(-c2[nH]c3cc(F)ccc3c2C[C@@H]2C[C@H](O)CN2C(=O)[C@H](CC)NC(=O)[C@H](C)NC)[nH]c2cc(F)ccc12", + "CC(C)CC1NC(=O)C(C(C)c2ccccc2)NC(=O)C(C(C)C)NC(=O)C(C)NC(=O)CCCNC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(C)NC1=O", + "CC(=O)OC[C@H]1O[C@@H](O[C@@](CC(=O)OCc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)(CC(C)C)C(=O)OCc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)[C@H](O)[C@@H](O)[C@@H]1O", + "CC1(C)[C@@H](O[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12", + "CC1(C)[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12", + "CC(C)C1=CC(=O)[C@@](C)([C@H]2[C@H](O)C[C@@]3(C)[C@@H]4CC=C5[C@@H](CC[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C5(C)C)[C@]4(C)C(=O)C[C@]23C)O1", + "C/C=C(\\C)C(=O)O[C@@H]1[C@@H](OC(C)=O)[C@]2(C)[C@H](C(C)=O)CC[C@@]23O[C@]32CC[C@H]3C[C@@H](O[C@H]4C[C@@H](OC)[C@H](O[C@@H]5O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]5O)[C@@H](C)O4)CC[C@]3(C)[C@@H]12", + "CC1(CO)CC(O)C2(C)CCC3(C)C(=CCC4C5(C=O)CCC(OC6OC(C(=O)O)C(O)C(O)C6OC6OC(C(=O)O)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1", + "CNCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O)C(C)C)C(C)C", + "COC1CC(O[C@H]2CC[C@@]3(C)C(CCC4C3CC[C@]3(C)C(C5=CC(=O)OC5)CCC43O)C2)OC(C)C1OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O", + "CC[C@@H]1C[C@H]2CC[C@H](O2)[C@H](C)C(=O)O[C@@H](C)C[C@@H]2CC[C@@H](O2)[C@@H](C)C(=O)O[C@H](CC)C[C@H]2CC[C@H](O2)[C@H](C)C(=O)O[C@@H](C)C[C@@H]2CC[C@@H](O2)[C@@H](C)C(=O)O1", + "C[C@H]1O[C@@H](O[C@H]2CC[C@]3(C)[C@H]4C=C[C@]56OC[C@@]7(CCC(C)(C)C[C@H]75)[C@@H](O)C[C@@]6(C)[C@]4(C)CC[C@H]3C2(C)C)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O", + "C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3C=C[C@]35OC[C@@]6(CCC(C)(C)C[C@H]63)[C@@H](O)C[C@]54C)[C@]2(C)CO)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O", + "C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3C=C[C@]35OC[C@@]6(CCC(C)(C)C[C@H]63)[C@H](O)C[C@]54C)[C@]2(C)CO)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O", + "C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3C=CC3=C5CC(C)(C)CC[C@]5(CO)[C@@H](O)C[C@]34C)[C@]2(C)CO)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O", + "C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3C=CC3=C5CC(C)(C)CC[C@]5(CO)[C@H](O)C[C@]34C)[C@]2(C)CO)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O", + "CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)C5CC[C@]43C)[C@@H]2C1", + "CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1OC(C)=O", + "OC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO", + "CC(C)CC(=O)O[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](C)[C@@H](N[C@H]3C=C(CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O[C@H]5O[C@H](CO)[C@@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O", + "CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C", + "CC(C)=CCC[C@@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C", + "CC(C)=CCCC(C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)C3CC[C@]12C", + "CC(C)=CCC[C@@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C[C@]12C", + "CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C", + "CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@@H]2N[C@@H](COCCOC)O[C@H]([C@H]2C)[C@]1(C)O", + "O=C(c1cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2CN2CCOCC2)OCO3)n2c1CCCC2)N(c1ccccc1)c1ccc(O)cc1", + "Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOc2ccc(-c3cc(Nc4ccc(OC(F)(F)F)cc4)ncn3)cc2)C(C)(C)C)cc1", + "CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(CCCCNC(=O)COc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cn3)nc2n(C2CCCC2)c1=O", + "CC(C)(C)S(=O)(=O)c1cc2c(Nc3ccc4scnc4c3)ccnc2cc1OCCOCCOCCOCCOCC(=O)Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O", + "COc1cc(-c2cc(=O)c3c(O)c(C4OC(CO)C(O)C(OC5OC(CO)C(O)C(O)C5OC5OC(CO)C(O)C(O)C5O)C4OC(=O)/C=C/c4ccc(O)cc4)c(O)cc3o2)ccc1O", + "COc1cc(-c2cc(=O)c3c(O)c(C4OC(CO)C(O)C(OC5OC(CO)C(O)C(O)C5OC5OC(CO)C(O)C(O)C5O)C4OC(=O)/C=C/c4ccc(O)c(O)c4)c(O)cc3o2)ccc1O", + "CC(=O)OCC12C(OC(C)=O)C(OC(C)=O)C3C(OC(C)=O)C14OC3(C)COC(=O)c1cccnc1CCC(C)C(=O)OC(C(OC(=O)c1ccccc1)C2OC(C)=O)C4(C)O", + "CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c(nc6cc(C)ccn65)c4c3C2=O)NC(=O)/C(C)=C\\C=C\\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C", + "C/C=C1/CN(C)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3cc4[nH]c5c(c4cc3OC)CCN3C[C@H]4C[C@H](CC)[C@H]3[C@@]5(C(=O)OC)C4)C[C@@H]1C2C(=O)OC", + "CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C", + "CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\\C=C\\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C", + "C/C=C/C=C/[C@@H]1O[C@](O)([C@H](CC)C(=O)NC/C=C/C=C(\\C)[C@@H](OC)[C@@H](C)C2OC(/C=C/C=C/C=C(\\C)C(=O)c3c(O)[nH]ccc3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)C1(C)C", + "C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OC)C1CC(=O)OCC1C(C)C(O)CC1C(CO)COC(=O)CC1C(C(=O)O)=COC(OC2OC(CO)C(O)C(O)C2O)/C1=C\\C", + "CO[C@H]1C[C@H](O[C@@H]2/C(C)=C/C[C@@H]3C[C@@H](C[C@]4(CC[C@H](C)[C@@H](C5CCCCC5)O4)O3)OC(=O)[C@@H]3C=C(C)/C(=N/O)[C@H]4OC/C(=C\\C=C\\[C@@H]2C)[C@]43O)O[C@@H](C)[C@@H]1O", + "CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cc(-c4cccc(N)c4)nn3)C(=O)O[C@]12C", + "CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cnc(-c4cccnc4)c3)C(=O)O[C@]12C", + "CC[C@H](C)C1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O", + "CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O", + "CCN(CC)CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N[C@@H](CO)C(=O)OC", + "CCOc1ccc(C[C@H]2NC(=O)CCSSC[C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)C([C@@H](C)O)NC(=O)[C@H]([C@@H](C)CC)NC2=O)cc1", + "CCC(C)C(=O)O[C@H]1[C@H](O)[C@@]2(COC(C)=O)C(CC1(C)C)C1=CCC3[C@@]4(C)CC[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)[C@@](C)(CO)C4CC[C@@]3(C)[C@]1(C)C[C@@H]2O", + "CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O", + "CC[C@H]1C[C@@H]2CC[C@@H](O2)[C@@H](C)C(=O)O[C@H](CC)C[C@H]2CC[C@H](O2)[C@H](C)C(=O)O[C@@H](C)C[C@@H]2CC[C@@H](O2)[C@@H](C)C(=O)O[C@H](CC)C[C@H]2CC[C@H](O2)[C@H](C)C(=O)O1", + "CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O[C@H]2CC[C@H](N(C)C)[C@@H](C)O2)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1O", + "CCOC(=O)CCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)O[C@H](C)C[C@@H]1N(C)C", + "Oc1cccc(-c2c3nc(c(-c4cccc(O)c4)c4ccc([nH]4)c(-c4cccc(O)c4)c4nc(c(-c5cccc(O)c5)c5ccc2[nH]5)CC4)C=C3)c1", + "CCn1nc(C2CC2)cc1Nc1nc(C(=O)NCCCCNC(=O)COc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)nc2[nH]c3cc(-c4c(C)noc4C)c(OC)cc3c12", + "CCc1cc(Nc2nccc(-c3c(-c4ccc(OC)c(C(=O)Nc5c(F)cccc5F)c4)nc4ccccn34)n2)c(OC)cc1N1CCC(N2CCN(S(C)(=O)=O)CC2)CC1", + "Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(C(=O)COCCOCCOCCNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)Cc3ccccc3)CC2)n1", + "CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)O", + "C/C=C/C=C/[C@@H]1O[C@](O)([C@H](CC)C(=O)NC/C=C/C=C(\\C)[C@@H](OC)[C@@H](C)[C@@H]2O[C@H](/C=C/C=C/C=C(\\C)C(=O)c3c(O)ccn(C)c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)C1(C)C", + "CC(=O)OC1CC(C)(C(=O)O)CC2C3=CC(=O)C4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6OC6OC(C(=O)O)C(O)C(O)C6O)C(C)(C)C5CCC4(C)C3(C)CCC12C", + "C=C1CCC2(OC1)OC1CC3C4CC=C5CC(O)CC(O[C@@H]6OC[C@H](OC(=O)C(O)C(C)CC)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C5(C)C4CCC3(C)C1C2C", + "CC(=O)O[C@@H](C[C@@H]1C=C(C)C(=O)O1)[C@H](C)[C@H]1CCC2[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)C(C)(C)C3CC[C@@]2(C)[C@@]12COC(=O)C2", + "C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](CO)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C", + "C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O)C[C@@H](O[C@@H]6O[C@H](C)[C@H](O)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C", + "C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C", + "C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](CO)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@]1(O)[C@@H]2C", + "C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@]1(O)[C@@H]2C", + "C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]2CC[C@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C3", + "Oc1cc(O)c2c(c1)O[C@@]1(c3ccc(O)c(O)c3)Oc3cc(O)c4c(c3[C@@H]2[C@H]1O)O[C@H](c1ccc(O)c(O)c1)[C@H](O)[C@H]4c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2", + "CC(C)=CCc1c(O)ccc(C(=O)[C@@H]2[C@@H](c3c(O)cc(O)c4c(=O)c(CC=C(C)C)c(-c5ccc(O)cc5O)oc34)C=C(C)C[C@H]2c2ccc(O)cc2O)c1O", + "CN(CCO)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCC([C@@H](O)c4ccccc4-c4ccc(Cl)cc4)CC3)cc2)cc1S(=O)(=O)C(F)(F)F", + "CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1", + "C/C=C(\\C)C(=O)N[C@@H](c1ccccc1)[C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C", + "CC[C@H]1NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@@H](C)OC(=O)[C@H](c2ccccc2)NC(=O)[C@@H]2CC(=O)CCN2C(=O)[C@H](Cc2ccc(N(C)C)cc2)N(C)C(=O)[C@@H]2CCCN2C1=O", + "CC(C)[C@H]1OC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](C(C)C)OC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](C(C)C)OC(=O)[C@H](Cc2ccccc2)N(C)C1=O", + "CO[C@H]1C(=O)[C@]2(C)[C@@H](OC)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c3ccccc3)C(C)=C1C2(C)C", + "CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)CCCSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O", + "CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]([C@@]6(C)CC[C@@H](C(C)(C)O)O6)[C@@H](O)C[C@@]3(C)[C@@H]5C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]4C2(C)C)OC[C@H]1O", + "C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C", + "CC(=O)O[C@H]1[C@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]([C@@]6(C)CC[C@@H](C(C)(C)O)O6)[C@@H](O)C[C@@]3(C)[C@@H]5C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]4C2(C)C)OC[C@@H](OC(C)=O)[C@@H]1O", + "C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C", + "C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@@H]5C4CC[C@@]4(C)C5C[C@@H]5O[C@]6(CC[C@@](C)(CO)O6)[C@@H](C)[C@@H]54)C3)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O", + "C[C@@H]1CC[C@@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C", + "CC1CCC2(NC1)OC1CC3C4CC=C5CC(O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CCC5(C)C4CCC3(C)C1C2C", + "C[C@H]1CC[C@@H]2[C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC=C6CC(O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H]7O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)CC[C@]6(C)[C@H]5CC[C@]34C)N2C1", + "CC[C@H]1/C=C/C=C/C[C@@H](C)[C@H](O)[C@@](C)(O)C(=O)[C@@H](C)[C@H](O)[C@@H](C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)/C=C/C(=O)O[C@@H]2[C@H](C)[C@H](CC1)O[C@]1(CC[C@H](C)[C@H](C[C@@H](C)O)O1)[C@H]2C", + "C[C@H]1CC[C@@]2(OC1)O[C@H]1CC3[C@@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)C4CC[C@]3(C)[C@H]1[C@@H]2C", + "CC1=C(CCC(C)COC2OC(CO)C(O)C(O)C2O)OC2CC3C4CCC5CC(OC6OC(CO)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)CCC5(C)C4CCC3(C)C12", + "CC(C)=CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCC/C(C)=C/CC/C(C)=C/CO", + "CC(C)=CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)C(O)CC/C(C)=C/CC/C(C)=C/CO", + "Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)Nc1ccc(OCCOCCOCCOCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)cc1)c1nnc(C)n1-2", + "Cc1cc(C)n2c1C=C1C=CC(CCC(=O)NCCN3CCN(C/C=C/C(=O)N4CCCC(n5nc(-c6ccc(Oc7ccccc7)cc6)c6c(N)ncnc65)C4)CC3)=[N+]1[B-]2(F)F", + "CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2=CN1CCCCN1C=C2C(=O)C(C)(OC(C)=O)C(=O)C(Cl)=C2C=C1/C=C/C(C)=C/C(C)CC", + "O=C(O)Cc1cccc(-c2cc(CCCCCCc3ccc(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)c(-c4cccc(CC(=O)O)c4)c3)ccc2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)c1", + "CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1", + "CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1", + "CCCCCC(=O)N[C@@H](c1ccccc1)[C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C", + "CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1", + "COc1ccc(CC2C(=O)NC(C)C(=O)N(C)C3Cc4ccc(cc4)Oc4cc(ccc4OC4OC(CO)C(O)C(O)C4O)CC(C(=O)NC(C)C(=O)NC(C)C(=O)N2C)N(C)C3=O)cc1", + "CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c(c4c3C2=O)=NC2(CCN(CC(C)C)CC2)N=5)NC(=O)/C(C)=C\\C=C\\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C", + "CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C2=NC3(CCN(CC(C)C)CC3)NC2=C(NC(=O)/C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O", + "NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O", + "NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O", + "NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O", + "CC(C)=C[C@@H]1CO[C@]23C[C@]4(CO2)[C@H](CC[C@@H]2[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](COS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](CO)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]24C)[C@H]3[C@@]1(C)O", + "CC(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)O", + "CC(C)=C(C)CC(O)C(C)C1CCC2C3C4OC4C4(O)CC(OC5OC(CO)C(OC6OC(CO)C(OC7OC(CO)C(O)C(O)C7O)C(O)C6O)C(O)C5O)CC(O)C4(C)C3CCC12C", + "C=C[C@](C)(CC[C@@]1(C)[C@H](C)C[C@H](O[C@@H]2O[C@@H](C)[C@H](O[C@@H]3O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@@]2(C)C(C)=CCC[C@H]12)O[C@@H]1O[C@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H]1O", + "CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC", + "CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN2C[C@H](C)C[C@H](C)C2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC", + "COc1ccccc1-c1nccc(COc2ccccc2C[C@@H](Oc2ncnc3sc(-c4ccc(F)cc4)c(-c4ccc(OCCN5CCN(C)CC5)c(Cl)c4C)c23)C(=O)O)n1", + "CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O", + "CC(=O)O[C@H]1C(=O)[C@]2(C)[C@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C", + "C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](OC(=O)/C=C/c3ccc(O)cc3)[C@@H](O[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O", + "CC1(C)CCC(c2ccc(Cl)cc2)=C(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(N[C@H](CCN5CCOCC5)CSc5ccccc5)c(S(=O)(=O)C(F)(F)F)c4)cc3)CC2)C1", + "CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC2CCCCC2)NC(=O)[C@@H]2CCCN2C1=O", + "C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4C=CC4=C6[C@]7(CC[C@](C)(OC7=O)[C@@]6(C)O)CC[C@]45C)C3(C)C)OC[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O", + "CC(C)CCCCCCCCCC1CC(=O)NC(CC(N)=O)C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(CC(N)=O)C(=O)NC(CO)C(=O)NC(CCC(=O)O)C(=O)NC(CO)C(=O)NC(C(C)O)C(=O)N1", + "CC1OC(OC2C(OC3C(O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5C(=O)C=C5C7CC(C)(C)CC(O)[C@]7(C)CC[C@]56C)C4(C)C)OC(C(=O)O)C(O)C3O)OCC(O)C2O)C(O)C(O)C1O", + "C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5[C@@H]7CC(C)(C)C[C@@H](O)[C@]7(C)CC[C@]56C)[C@@]4(C)CO)O[C@H](C(=O)O)[C@@H](O)[C@@H]3O)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O", + "C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O", + "COCC1OC(OC(C)(C)C2CCC3(C)C=C(C4CCC5C4(C)CC(O)C4OC(C(C)(C)OC6OC(CO)C(O)C(O)C6NC(C)=O)CCC45C)CCC3O2)C(NC(C)=O)C(O)C1O", + "CC(C)=CCC[C@@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C", + "CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C", + "CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C", + "O=C1CCC(N2Cc3c(C#CCCCNC(=O)c4ccc(NC(=O)[C@@H]5NC6(CCCCC6)[C@@]6(C(=O)Nc7cc(Cl)ccc76)[C@H]5c5cccc(Cl)c5F)cc4)cccc3C2=O)C(=O)N1", + "C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3c(-c4ccc(O)cc4)oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H]5OC(=O)/C=C/c5ccc(O)cc5)cc(O)c4c3=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O", + "COc1ccc(CC2C(=O)NC(C)C(=O)N(C)C3Cc4ccc(cc4)Oc4cc(ccc4OC4OC(CO)C(O)C(O)C4O)CC(C(=O)NC(C)C(=O)NC(CCC(=O)O)C(=O)N2C)N(C)C3=O)cc1", + "CC[C@H](C)[C@H](NC(=O)[C@@H](N)CC(C)C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(N)=O", + "CC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2([C@@H](O)CN(CCN(C)C)Cc2ccc(Cl)cc2)CC1=O", + "C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5[C@@H]7CC(C)(C)CC(=O)[C@]7(C)CC[C@]56C)[C@@]4(C)CO)O[C@H](C(=O)O)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O", + "CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(C)(C)C5CC[C@]43C)C2C1", + "C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5[C@@H]7CC(C)(C)C[C@@H](O)[C@]7(C)CC[C@]56C)[C@@]4(C)CO)O[C@H](C(=O)O)[C@@H](O)[C@@H]3O)O[C@H](C(=O)O)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O", + "CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1", + "C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5[C@@H]7CC(C)(C(=O)O)C[C@@H](O)[C@]7(C)CC[C@]56C)[C@@]4(C)CO)O[C@H](C(=O)O)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O", + "C=C(C)[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)[C@H](C[C@@H](O)[C@@H]4[C@@]5(C)[C@@H](CC(=O)O)OC(C)(C)[C@@H]5CC[C@]43C)[C@@H]12", + "COC(=O)[C@@]1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6OC[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1", + "CC(=O)N[C@H]1[C@H](O[C@H]2CC[C@@]3(C)C(CC[C@]4(C)C3CC=C3C5CC(C)(C)CC[C@]5(C(=O)O)[C@H](O)C[C@]34C)C2(C)C)O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O", + "C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5[C@@H]7CC(C)(C)C[C@@H](O)[C@]7(C)CC[C@]56C)[C@@]4(C)CO)O[C@H](C(=O)O)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O", + "C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3C=CC3=C5CC(C)(C)CC[C@]5(CO)[C@@H](O)C[C@]34C)[C@]2(C)CO)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O", + "C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)[C@@H](CC[C@]6(C)[C@@H]5CC=C5[C@@H]7CC(C)(C)C[C@@H](O)[C@]7(C)CC[C@]56C)[C@@]4(C)CO)O[C@H](C(=O)O)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O", + "C[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5CC[C@]43C)C2[C@H]1C", + "CC1(C)C[C@@H](O)[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1", + "C[C@H]1[C@H](C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@H]12", + "C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]7[C@H](O)C[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O", + "C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CCC6[C@@]7(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C7[C@H](O)C[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O", + "C[C@H]1[C@H](C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5[C@H](O)C[C@]43C)[C@H]12", + "OC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]9CO)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO", + "CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C", + "CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)CC1[C@@]3(C)CC[C@H](O)C(C)(C)C3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C[C@]12C", + "C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C", + "C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C", + "CC(C)=CCCC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CC(O)C(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC12C", + "CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3[C@@H](O)C[C@]12C", + "C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C", + "C[C@@H](CO)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H]5CC[C@]43C)[C@H]2O)CO1", + "C/C(=C/CC[C@]1(CO)CC[C@]2(C)[C@H](CC[C@@H]3[C@@]4(C)CC[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@](C)(CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4CC[C@]32C)[C@H]1O)CO", + "C[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@H]2O)CO1", + "COC(=O)N[C@H](C(=O)N1CC2(CC2)C[C@H]1c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(-c4ccc5nc([C@@H]6[C@H]7CC[C@H](C7)N6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)ccc2-3)[nH]1)C(C)C", + "COC[C@H]1C[C@@H](c2ncc(-c3ccc4c(c3)COc3cc5c(ccc6[nH]c([C@@H]7CC[C@H](C)N7C(=O)[C@@H](NC(=O)OC)C(C)C)nc65)cc3-4)[nH]2)N(C(=O)[C@H](NC(=O)OC)c2ccccc2)C1", + "COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)O[C@@H](c2ccccc2)n2c-3cc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc32)[nH]1)C(C)C", + "CC(=O)OC1C(C)OC(OC2C(C)OC(OC3C(C)OC(c4c(O)cc(OC5OC(CO)C(O)C5O)c(C(=O)CCc5ccc(O)cc5)c4O)C(O)C3O)C(O)C2OC(=O)/C=C/c2ccc(O)cc2)C(O)C1O", + "CC(=O)OC1C(OC2C(C)OC(Oc3cc(O)c(C4OCC(O)C(O)C4OC4OC(C)C(O)C(O)C4O)c(O)c3C(=O)CCc3ccc(O)cc3)C(OC(=O)/C=C/c3ccc(O)cc3)C2O)OC(C)C(O)C1O", + "CSCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O", + "C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](N)Cc2ccccc2)CSSC[C@@H](C(=O)N[C@H](CO)[C@@H](C)O)NC1=O", + "CC(C)CCCCCCCCCC1CC(=O)NC(CC(N)=O)C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(CC(N)=O)C(=O)NC(CCC(N)=O)C(=O)N2CCCC2C(=O)NC(CC(N)=O)C(=O)NC(CO)C(=O)N1", + "CC(=O)O[C@H]1C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)O[C@H](C)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O", + "CC(=O)N[C@H]1[C@H](O[C@H]2CC[C@@]3(C)C(CC[C@]4(C)C3CC=C3C5CC(C)(C)CC[C@]5(C(=O)O)C(O)C[C@]34C)C2(C)C)O[C@H](CO[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O", + "CNC[C@H](N)C(=O)O", + "NC(=O)CNCCS(=O)(=O)O", + "CN(CC(=O)O)C(N)=NP(=O)(O)O", + "CN(C)C(=N)N=C(N)N", + "NC(CO)(CO)CO", + "CCOP(=O)(O)OCC", + "Nc1n[nH]c(Cl)cc1=O", + "Nc1nc2[nH][nH]nc-2c(=O)n1", + "O=C(O)Cn1cncn1", + "Cn1nncc1C(=O)O", + "Cn1cnc(C(=O)O)n1", + "Cn1cc(C(=O)O)nn1", + "O=C(O)Cn1cnnc1", + "O=C(O)Cn1ccnn1", + "O=C(O)C1CSCN1", + "N[C@@H](CC(=O)O)C(=O)O", + "N[C@H](CC(=O)O)C(=O)O", + "NC1CCSC1=O", + "NC(=O)NCCC(=O)O", + "NCC(=O)NCC(=O)O", + "NC(=O)C[C@H](N)C(=O)O", + "CN(CC(=O)O)C(=N)N", + "C[C@H](O)[C@@H](N)C(=O)O", + "CC(O)C(N)C(=O)O", + "N[C@@H](CCO)C(=O)O", + "C[C@@H](O)[C@@H](N)C(=O)O", + "CC(=O)O[C@@]12CO[C@@H]1C[C@H](O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C", + "Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(C(=O)CCCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)(C)C)CC2)n1", + "COc1cc(C)c(C(=O)OC2C(C)OC(OC3CCC(C)C4C3C=C(C)C3C(C)=CCCC(C)=CC5(C)C=C(C(=O)O)C(C)CC56OC(=O)/C(=C(\\O)C34C)C6=O)C(O)C2O)c(OC)c1", + "COC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc([C@@H]2CC[C@@H](c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)cc3)N2c2ccc(C(C)(C)C)cc2)cc1)C(C)C", + "CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O", + "CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O", + "CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)O", + "CC(C)CCCCCCCCCCC1CC(=O)NC(CC(N)=O)C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(CC(N)=O)C(=O)NC(CCC(N)=O)C(=O)N2CCCC2C(=O)NC(CC(N)=O)C(=O)NC(CO)C(=O)N1", + "C[C@H]1CC[C@@]2(OC1)O[C@H]1CC3C4CC[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)C[C@]5(C)C4=CC(=O)[C@]3(C)[C@H]1[C@@H]2C", + "CCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@H]([C@H](O)CC(N)=O)NC(=O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O", + "CC[C@H](C)C[C@H](C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@H]([C@H](O)CC(N)=O)NC(=O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O", + "C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC(=O)[C@]3(C)[C@H]1[C@@H]2C", + "C[C@H]1CC[C@@]2(OC1)O[C@H]1CC3[C@@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)CC[C@]5(C)C4CC[C@]3(C)[C@H]1[C@@H]2C", + "C[C@H]1CC[C@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C", + "C=C[C@](C)(CC[C@@]1(C)[C@H](C)C[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@@]2(C)C(C)=CCC[C@H]12)O[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O", + "CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(=O)c(c5oc6cc(N7CCN(CC(C)C)CC7)cc(=O)c6nc5c4c3=C2O)NC(=O)/C(C)=C\\C=C\\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C", + "CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCC(=O)N1)C(C)C)C(N)=O", + "CCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@H]([C@H](O)CC(N)=O)NC(=O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O", + "C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C", + "CC1=C(CC[C@@H](C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12", + "CC(C)=CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O", + "CC(C)=CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)C(O)CC/C(C)=C/CC/C(C)=C/CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O", + "CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCCNC(=O)[C@H](CCCN=C(N)N)NC(=O)OCc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cccnc1)C(=O)O", + "NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](NC(=O)CNC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O", + "CC(C)C[C@H]1C(=O)O[C@H](Cc2ccccc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](Cc2ccccc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N1C", + "CC(=O)OC[C@@]12[C@H](O)C[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@](C)(CO)C5CC[C@]43C)[C@@H]1CC(C)(C)[C@@H](OC(C)=O)[C@@H]2O", + "CC(C)=C[C@H]1C[C@](C)(O)[C@@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1", + "CC1(C)CC[C@]2(C(=O)O)[C@H](O)C[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1", + "C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)C[C@@H](O)[C@@H](O)[C@@](C)(CO)C6[C@H](O)C[C@@]5(C)[C@]3(C)CC4)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@@H]2O)[C@H]1O", + "CC1(C=O)CCC23COC4(CCC5C6(C)CCC(OC7OCC(OC8OC(CO)C(O)C(O)C8OC8OCC(O)C(O)C8O)C(O)C7OC7OC(CO)C(O)C(O)C7O)C(C)(C)C6CCC5(C)C4(C)CC2O)C3C1", + "CC(C)=CCC[C@@](O)(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C=O)CC[C@H](O[C@@H]4OC[C@H](O)[C@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C", + "CC1(C)CC[C@]23CO[C@@]4(CCC5[C@@]6(C)CC[C@H](O[C@@H]7OC[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(CO)C6CC[C@@]5(C)[C@]4(C)C[C@H]2O)[C@@H]3C1", + "CC1(C)C[C@H]2C3=CCC4[C@@]5(C)CC[C@H](OC6OC(C(=O)O)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)[C@](C)(CO)C5CC[C@@]4(C)C3(C)CC[C@@]2(C)[C@H](OC2OCC(O)C(OC3OC(CO)C(O)C(O)C3O)C2O)[C@@H]1O", + "CC[C@H]1OC(=O)C[C@@H](OC(C)=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC", + "C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CO[C@@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC[C@]57OC[C@@]8(CC[C@](C)(CO)CC85)[C@H](O)C[C@]76C)C4(C)C)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O", + "CC1(C)CC[C@]2(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)C[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1", + "CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)C1[C@H](O)CC1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)C3CC[C@]12C", + "CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)C1[C@H](O)CC1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)C3CC[C@]12C", + "CC(C)CCCCCCCCC[C@@H]1CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O1", + "CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H](N)Cc2ccc3ccccc3c2)CSSC[C@@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC1=O", + "C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O[C@H]4[C@H](OC5CCC6(C)C(CCC7(C)C6CC=C6C8CC(C)(C(=O)O)CCC8(C)CCC67C)C5(C)C)O[C@H](C(=O)O)[C@@H](O)[C@@H]4O)O[C@H](C(=O)O)[C@H](O)[C@@H]3O)O[C@H](C(=O)O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O", + "CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCC(=O)N1)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(N)=O", + "CC(=C\\C(=O)O)/C=C(\\C)CC(C)CCCCC(OC(=O)C(CO)C(CCCCC(C)C/C(C)=C/C(C)=C/C(=O)O)OC(=O)/C=C(C)/C=C(\\C)CC(C)CCCCC(O)C(CO)C(=O)O)C(CO)C(=O)O", + "CC(=O)O[C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O[C@H]4[C@H](O[C@H]5CC[C@@]6(C)C(CC[C@]7(C)C6CC=C6[C@@H]8CC(C)(C)CC[C@]8(C(=O)O)CC[C@]67C)[C@]5(C)CO)O[C@H](CO)[C@@H](O)[C@@H]4O)OC[C@@H](O)[C@@H]3O)O[C@H]2C)OC[C@H]1O", + "CC1(C)CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(OC7OC(CO)C(O)C(O)C7O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(C)(C)C5CCC43C)C2C1", + "CC(=O)NC1C(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(C(=O)OC5OC(CO)C(O)C(O)C5O)CCC34C)C2(C)C)OC(COC2OCC(O)C(O)C2OC2OCC(O)C(O)C2O)C(O)C1O", + "C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4C=C[C@]46OC[C@@]7(CCC(C)(C)C[C@H]74)[C@@H](O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)C[C@]65C)[C@]3(C)CO)O[C@H](CO)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O", + "C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4C=C[C@]46OC[C@@]7(CCC(C)(C)C[C@H]74)[C@@H](O)C[C@]65C)[C@]3(C)CO)O[C@H](CO)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O", + "CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C", + "CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C1CC[C@]2(C)[C@@H]1[C@H](O)CC1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C", + "C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O[C@@H]5O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C", + "C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@H]3CC=C4[C@@H](CC[C@H](O[C@@H]5O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C", + "C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C", + "C[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H]5CC[C@]43C)[C@H]2O)CO1", + "CC(=O)N1c2ccc(-c3ccc(C(=O)NCCOCCOCCOCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)C(C)(C)C)cc3)cc2[C@H](Nc2ccc(Cl)cc2)C[C@@H]1C", + "C/C=C(\\C)C(=O)O[C@H]1[C@H](O)[C@]2(COC(C)=O)[C@H](O)C[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@](C)(CO)C5CC[C@]43C)[C@@H]2CC1(C)C", + "C/C=C(/C)C(=O)O[C@H]1[C@H](O)[C@]2(COC(C)=O)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2CC1(C)C", + "C/C=C(\\C)C(=O)O[C@H]1[C@H](OC(C)=O)[C@]2(CO)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2CC1(C)C", + "C/C=C(/C)C(=O)O[C@H]1[C@H](OC(C)=O)[C@]2(CO)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2CC1(C)C", + "C/C=C(\\C)C(=O)O[C@H]1[C@H](O)[C@]2(COC(C)=O)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2CC1(C)C", + "CC(=O)N[C@H]1[C@H](O[C@H]2CC[C@@]3(C)C(CC[C@]4(C)C3CC=C3[C@@H]5CC(C)(C)CC[C@]5(C(=O)OC5OCC(O)C(O)C5O)CC[C@]34C)C2(C)C)O[C@H](COC2OC(C)C(O)C(OC3OC(C)C(O)C(O)C3O)C2O)[C@@H](O)[C@@H]1O", + "COC1CC(O[C@H]2CC[C@@]3(C)C(=CCC4C3[C@H](O)[C@@H](O)[C@]3(C)[C@@H]([C@H](C)O)CC[C@]43O)C2)OC(C)C1OC1CC(OC)C(OC2CC(OC)C(OC3OC(C)C(OC4OC(CO)C(O)C(O)C4O)C(OC)C3O)C(C)O2)C(C)O1", + "CC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@]4(C)[C@H]5C[C@@H](O)[C@@H]6[C@@H]([C@](C)(CCC=C(C)C)O[C@@H]7O[C@H](CO[C@@H]8O[C@@H](CO)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)CC[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O", + "COC1CC(O[C@H]2CC[C@@]3(C)C(=CC[C@]4(O)C3[C@H](O)[C@@H](O)[C@]3(C)[C@@H]([C@H](C)O)CC[C@@]34O)C2)OC(C)C1OC1CC(OC)C(OC2CC(OC)C(OC3OC(C)C(OC4OC(CO)C(O)C(O)C4O)C(OC)C3O)C(C)O2)C(C)O1", + "CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1", + "C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H]2CC[C@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3", + "C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]2CC[C@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3", + "C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](OCCC(CO[C@@H]6O[C@H](CO)[C@@H](O[C@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)CO[C@@H]6O[C@H](CO)[C@@H](O[C@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C", + "C[C@@H]1CC[C@@]2(OC1)O[C@H]1[C@@H](O)[C@H]3[C@@H]4CC[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C", + "CC(=O)N1c2ccc(-c3ccc(C(=O)NCCOCCOCCOCCOCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)C(C)(C)C)cc3)cc2[C@H](Nc2ccc(Cl)cc2)C[C@@H]1C", + "CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H](N)Cc2ccccc2)CSSC[C@@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)NC1=O", + "CC[C@H](C)[C@H]1NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](C)O)[C@@H](C)OC(=O)[C@H](Cc2ccc(OC)cc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)C(=O)[C@H](C(C)C)OC(=O)C[C@@H]1O", + "C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@@H]5C4CC[C@@]4(C)C5C[C@@H]5OC6(CC[C@@](C)(CO[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)O6)[C@@H](C)[C@@H]54)C3)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O", + "C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)C(CO)(CO)[C@@H]6CC[C@@]5(C)[C@]3(C)C[C@H]4O)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H]1O", + "CN=C(N)NCCCCC/C=C(/C)CC(C)C1OC(=O)C(C)C(O)/C=C/C(C)C(O)CC(O)C(C)C(O)CCC(C)C(O)CC2(O)OC(CC(OC(=O)CC(=O)O)CC(O)CC(O)C(C)C(O)/C(C)=C/CCC1C)CC(O)C2O", + "NCCCC[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](c2ccccc2)NC(=O)[C@@H]2C[C@@H](OC(=O)NCCN)CN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(OCc3ccccc3)cc2)NC1=O", + "CCCCCOc1ccc(-c2ccc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)[C@@H]5[C@@H](O)[C@@H](C)CN5C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@H](O)[C@@H](O)c5ccc(O)cc5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H]([C@@H](C)O)NC4=O)cc3)cc2)cc1", + "CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1OCC#CC#CCO[C@@H]1Cc2ccccc2[C@@H]1NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C1CCCCC1)C1CCCCC1", + "C=C1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1", + "CC1OC(OC2C(OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CC(O)C(OC7OC(CO)C(O)C(O)C7O)C(C)(CO)C6CCC5(C)C3(C)CC4)OC(CO)C(O)C2O)C(O)C(OC2OCC(O)(CO)C2O)C1OC1OCC(O)C(O)C1O", + "C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)C(CO)(CO)[C@@H]6CC[C@@]5(C)[C@]3(C)C[C@H]4O)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O", + "CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)CC1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)C3CC[C@]12C", + "CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C", + "CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C", + "CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2OC[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C", + "CC(C)=CCCC(C)(OC1OC(COC2OC(CO)C(O)C(OC3OCC(O)C(O)C3O)C2O)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC12C", + "CC(C)=CCCC(C)(OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4OC4OCC(O)C(O)C4O)C(C)(C)C3CCC12C", + "CC(C)C[C@H](NC(=O)[C@@H](COC(C)(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)NNC(N)=O", + "CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(C(=O)O)C5CC[C@]43C)[C@@H]2C1", + "CC1(C)CC2C3=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(CO)C5CCC4(C)C3(C)CCC2(C)C(OC2OCC(O)C(OC3OC(CO)C(O)C(O)C3O)C2O)C1O", + "CC1(C)C[C@H]2C3=CCC4[C@@]5(C)CC[C@H](O[C@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@](C)(CO)C5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)[C@H](O[C@@H]2OC[C@H](O)[C@H](OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@@H]1O", + "NC(=O)CC[C@@H](N)C(=O)O", + "NC(=O)CC[C@H](N)C(=O)O", + "NC(=O)CCC(N)C(=O)O", + "NC(N)=NCCCC(=O)O", + "CSCC[C@H](N)C(=O)O", + "CSCCC(N)C(=O)O", + "C[Se]CCC(N)C(=O)O", + "C[Se]CC[C@H](N)C(=O)O", + "C[S+]([O-])CC[C@H](N)C(=O)O", + "C[S+]([O-])CCC(N)C(=O)O", + "C[S+]([O-])CC[C@@H](N)C(=O)O", + "CC(=O)NCCCS(=O)(=O)O", + "NCCC[C@@H](N)C(=O)O", + "NCCC[C@H](N)C(=O)O", + "CNC(=O)CSP(=S)(OC)OC", + "CP(=O)(O)CCC(N)C(=O)O", + "NCCCNCCS", + "NCCCNCCSP(=O)(O)O", + "O=C(O)c1ocnc1C(F)F", + "O=C(O)c1nc[nH]c1C(F)(F)F", + "Nc1nc(C(=O)O)c(C(F)(F)F)s1", + "Nc1nnc(Sc2ncc([N+](=O)[O-])s2)s1", + "COc1cc(Cl)nnc1Cl", + "O=c1cc(O)c(Cl)c[nH]1", + "O=C(O)c1c[nH]ncc1=O", + "O=C(O)c1n[nH]ccc1=O", + "c1ncc2[nH]cnc2n1", + "O=c1ncnc2[nH][nH]cc1-2", + "O=c1nc[nH]c2nc[nH]c12", + "Sc1ncnc2nc[nH]c12", + "COc1cnnc(Cl)c1", + "Nc1ncnc2nc[nH]c12", + "Nc1nc(=O)n2ccnc2[nH]1", + "Nc1[nH]c(=O)nc2nc[nH]c12", + "O=C(O)Cc1nccs1", + "O=C(O)Cc1cncs1", + "O=C(O)c1csc(CO)n1", + "COc1cc(Cl)nnc1N", + "Cc1nnc(CC(=O)O)s1", + "CNc1nc(C(=O)O)cs1", + "CNc1ncc(C(=O)O)s1", + "Cn1cc(C(=O)O)[nH]c1=O", + "Cn1[nH]cc(C(=O)O)c1=O", + "Cn1c(C(=O)O)c[nH]c1=O", + "O=C(O)CC1=NNC(=O)C1", + "O=C(O)CCn1cncn1", + "Cn1nncc1CC(=O)O", + "Cc1nnn(C)c1C(=O)O", + "Cn1ncnc1CC(=O)O", + "O=C(O)CCn1ccnn1", + "Cc1c(C(=O)O)nnn1C", + "CCn1nncc1C(=O)O", + "Cc1ncc([N+](=O)[O-])n1C", + "Cn1cnn(CC(=O)O)c1=O", + "Nc1ncnc(N)c1NC=O", + "O=C1CC[C@@H](C(=O)O)N1", + "N[C@@H](CNC(=O)C(=O)O)C(=O)O", + "CC(=O)N=c1sc(S(N)(=O)=O)nn1C", + "N#CCCCSC(=N)N", + "O=C(O)[C@H]1CCCN1", + "O=C(O)C1CC(O)CN1", + "NCC(=O)CCC(=O)O", + "N[C@@H](CCC(=O)O)C(=O)O", + "CN[C@H](CC(=O)O)C(=O)O", + "NC(CCC(=O)O)C(=O)O", + "N[C@H](CCC(=O)O)C(=O)O", + "C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O[C@@H]5O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)C(=O)C[C@]12C", + "C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O[C@@H]5O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C", + "C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C", + "CC[C@@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]([C@H](C)CC)OC(=O)[C@H](C(C)(C)O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C1=O", + "CC(=O)OC1C(OC(=O)C(C)C)C2(CO)C(CC1(C)C)C1=CCC3C4(C)CCC(OC5OC(C)C(OC6OC(C(=O)O)C(O)C(OC7OC(CO)C(O)C(O)C7OC7OC(CO)C(O)C(O)C7O)C6O)C(O)C5O)C(C)(C)C4CCC3(C)C1(C)C(O)C2O", + "CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@@H](O)[C@@](C)(C(=O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C5CC[C@]43C)[C@@H]2C1", + "C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CCC6[C@@]7(C)C[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@](C)(C(=O)O)C7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O", + "CC(=O)O[C@H]1CC(C)(C)CC2[C@]13CO[C@@]21CCC2[C@@]4(C)CC[C@H](O[C@@H]5OC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6OC[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@](C)(CO)C4CC[C@@]2(C)[C@]1(C)C[C@H]3O", + "C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C", + "C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C", + "CCCC[C@@H](C)[C@@H](O)C1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C", + "CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3cn(CCCCc4ccc(CCCCn5cc([C@@H](NC(=O)[C@@H]6CC[C@@H]7CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N76)c6ccccc6)nn5)cc4)nn3)N2C1=O", + "Cc1c2oc3c(C)ccc(C(=O)NC4C(=O)NC(C(C)C)C(=O)N5CCCC5C(=O)N(C)CC(=O)N(C)C(C(C)C)C(=O)OC4C)c3nc-2c(C(=O)NC2C(=O)NC(C(C)C)C(=O)N3CCCC3C(=O)N(C)CC(=O)N(C)C(C(C)C)C(=O)OC2C)c(N)c1=O", + "CC(=O)O[C@@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](OC(=O)[C@]23CCC(C)(C)C[C@H]2C2=CCC4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(C(=O)O)C5CC[C@@]4(C)[C@]2(C)CC3)O[C@@H]1C", + "CC1OC(OC2C(OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CC(O)C(OC7OC(COC8OC(CO)C(O)C(O)C8O)C(O)C(O)C7O)C(CO)(CO)C6CCC5(C)C3(C)CC4O)OCC(O)C2O)C(O)C(O)C1OC1OCC(O)C(OC2OCC(O)(CO)C2O)C1O", + "C=C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C", + "CC1OC2OC3C(OCC(O)C3O)OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CC(O)C(OC7OC(CO)C(O)C(O)C7OC7OCC(OC(=O)CC(C)(O)CC(=O)OC1C(OC1OCC(O)C(O)C1O)C2O)C(O)C7O)C(C)(CO)C6CCC5(C)C3(C)CC4O", + "CC1OC2OC3C(OCC(O)C3O)OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CC(O)C(OC7OC(CO)C(O)C(O)C7OC7OC(COC(=O)CC(C)(O)CC(=O)OC1C(OC1OCC(O)C(O)C1O)C2O)C(O)C(O)C7O)C(C)(CO)C6CCC5(C)C3(C)CC4O", + "C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)C(CO)(CO)[C@@H]6CC[C@@]5(C)[C@]3(C)C[C@H]4O)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O", + "C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@]4(C)[C@H]5CC=C6[C@@H]7CC(C)(C)CC[C@]7(C(=O)O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O[C@@H]9O[C@@H](C)[C@H](O)[C@@H](O)[C@H]9O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)CC[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)OC[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O", + "C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O[C@H]4CC[C@]5(C)[C@H]6CC=C7[C@@H]8CC(C)(C)CC[C@]8(C(=O)O[C@@H]8O[C@H](CO[C@@H]9O[C@H](CO)[C@@H](O[C@@H]%10O[C@@H](C)[C@H](O)[C@@H](O)[C@H]%10O)[C@H](O)[C@H]9O)[C@@H](O)[C@H](O)[C@H]8O)CC[C@@]7(C)[C@]6(C)CC[C@H]5C4(C)C)OC[C@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O", + "C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H]1O", + "CC(=O)O[C@@H]1[C@H](O[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@H](OC(=O)[C@]23CCC(C)(C)C[C@H]2C2=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@@](C)(C=O)C5CC[C@@]4(C)[C@]2(C)C[C@H]3O)O[C@@H]1C", + "CC1OC(OC2C(C)OC(OC3C(OC(=O)C45CCC(C)(C)CC4C4=CCC6C7(C)CCC(OC8OC(C(=O)O)C(O)C(O)C8OC8OC(CO)C(O)C(OC9OC(C)C(O)C(O)C9O)C8O)C(C)(CO)C7CCC6(C)C4(C)CC5)OC(CO)C(O)C3O)C(O)C2O)C(O)C(O)C1O", + "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5[C@@H]7CC(C)(C)CC[C@]7(C(=O)O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7O[C@@H](C)[C@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@@H](O)[C@H]7O)CC[C@]56C)[C@@]4(C)CO)O[C@H](C(=O)O)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O", + "CC(=O)OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3[C@H](O)C(C)(C)C[C@H]4C5=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]8O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O)[C@H]8O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@](C)(CO)[C@@H]7CC[C@@]6(C)[C@]5(C)CC[C@@]34C)OC[C@@H]2O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O", + "NC(=O)CN1CCCC1=O", + "CC1=NCC[C@@H](C(=O)O)N1", + "NC(=O)N[C@@H](CCC(=O)O)C(=O)O", + "Nc1nc(N)nc(NC2CC2)n1", + "CN(C)/N=N/c1nc[nH]c1C(N)=O", + "N[C@H](CO)Cc1cnc[nH]1", + "C=CCSC[C@H](N)C(=O)O", + "CO[C@H]1CN[C@H](C(=O)O)C1", + "CC1(C(=O)O)CC(O)CN1", + "CNC1(C(=O)O)CCOC1", + "COC(=O)CCC(=O)CN", + "O=C(O)C1CCCCN1O", + "C=CC[S+]([O-])C[C@H](N)C(=O)O", + "O=C(O)CCN1CCCS1(=O)=O", + "C[S+]([O-])CCCCN=C=S", + "C[S@@+]([O-])CCCCN=C=S", + "O=C(O)CCC(CP(=O)(O)O)C(=O)O", + "NCCC[C@](N)(C(=O)O)C(F)F", + "NCCCC(N)(C(=O)O)C(F)F", + "CN(C)NC(=O)CCC(=O)O", + "[N-]=[N+]=NCCCC[C@H](N)C(=O)O", + "NC(=O)NCCCC(N)C(=O)O", + "C[C@@H]1N=C(N)NC(N(C)C)=N1", + "N=C(N=C(N)N)N1CCOCC1", + "CC(C)C[C@H](N)C(=O)O", + "CC(C)C(N)CC(=O)O", + "CC[C@H](C)[C@H](N)C(=O)O", + "CC(C)C[C@@H](N)C(=O)O", + "CC[C@@H](C)[C@H](N)C(=O)O", + "NCCCCCC(=O)O", + "CC[C@@H](C)[C@@H](N)C(=O)O", + "OC[C@H]1NCC[C@@H](O)[C@@H]1O", + "C[C@@H]([C@H](C)O)[C@H](N)C(=O)O", + "CC(O)[C@H](C)[C@H](N)C(=O)O", + "N[C@@H](CSCCCO)C(=O)O", + "OC[C@H]1NC[C@H](O)[C@@H](O)[C@@H]1O", + "OC[C@H]1NC[C@H](O)[C@@H](O)[C@H]1O", + "N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O", + "N[C@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO", + "N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO", + "N[C@@H]([C@H](O)[C@H](O)CO)[C@@H](O)C=O", + "N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O", + "N[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@H](O)CO", + "NCC(O)CCC(N)C(=O)O", + "CCCCN=C(N)N=C(N)N", + "O=S(=O)(O)CCNC(CO)(CO)CO", + "FC(F)(F)COc1cnnc(Cl)c1", + "O=C(O)c1c[nH]cc(F)c1=O", + "O=C(O)c1cc(F)c[nH]c1=O", + "O=C(O)c1csc2nccn12", + "O=C(O)c1cn2ccnc2s1", + "O=C(O)c1csc2cncn12", + "Nc1[nH]cnc2ncc(Br)c1-2", + "Clc1cc2c(nn1)OCCO2", + "Cc1csc(C(F)(F)C(=O)O)n1", + "O=C(O)CN1N=C(C(F)(F)F)CC1=O", + "Cc1nn2cc(C(=O)O)nc2s1", + "O=C(O)c1cccnc1", + "O=C(O)c1ccncc1", + "O=C(O)c1ccc[n+]([O-])c1", + "O=C(O)c1ncccc1O", + "FCCOc1cnnc(Cl)c1", + "Cc1[nH]nc(C(F)F)c1C(=O)O", + "Cn1nc(C(=O)O)cc1OC(F)F", + "O=C(O)/C=C/c1cnc[nH]1", + "NC(=O)c1ccc[n+]([O-])c1", + "O=C(O)/C=C\\c1cnc[nH]1", + "Cc1cc(C(=O)O)nc(=O)[nH]1", + "O=C(O)Cn1cccnc1=O", + "Cc1cc(=O)c(C(=O)O)n[nH]1", + "O=C(O)Cn1cnccc1=O", + "COc1cnnc(C(=O)O)c1", + "O=C(O)Cc1ccn[nH]c1=O", + "O=C(O)c1cc2n(n1)CCO2", + "O=C(O)c1cnn2c1OCC2", + "Cn1cnc(C(=O)O)cc1=O", + "NC(=S)c1ccncc1", + "Cn1c(=O)[nH]c2nc[nH]c2c1=O", + "Cn1c(=O)[nH]c(=O)c2[nH]cnc21", + "Cn1nnc2c(C(N)=O)ncn2c1=O", + "Cc1occc(=O)c1O", + "NCc1ccnc(Cl)c1", + "Cc1nn(CC(=O)O)cc1Cl", + "O=C(O)CCn1cc(Cl)cn1", + "COc1cc(Cl)nnc1OC", + "Cc1c(Cl)cnn1CC(=O)O", + "CCc1[nH]nc(C(=O)O)c1Cl", + "NNC(=O)c1ccncc1", + "NC(=O)c1ccc(N)nc1", + "CNc1cnc(C(=O)O)cn1", + "O=C(O)c1cnn2c1NCC2", + "O=C(O)c1cn(C2CC2)nn1", + "O=C(O)CNc1ncccn1", + "C=CCn1cc(C(=O)O)nn1", + "Cn1cnc2nc[nH]c2c1=N", + "Cn1cnc(=N)c2[nH]cnc21", + "OCc1ccc(O)cn1", + "Cc1nsc(C)c1C(=O)O", + "Cc1ncc(CC(=O)O)s1", + "Cc1nc(C)c(C(=O)O)s1", + "O=C(O)CCc1nccs1", + "O=C(O)CCc1cscn1", + "CCc1ncsc1C(=O)O", + "Cc1nc(CC(=O)O)cs1", + "COCc1ncsc1C(=O)O", + "CC(O)c1ncc(C(=O)O)s1", + "COCc1nc(C(=O)O)cs1", + "COCc1ncc(C(=O)O)s1", + "COc1nsc(OC)c1C(=O)O", + "NC(N)=NC(=O)c1nc(Cl)c(N)nc1N", + "CCc1[nH]ncc1C(=O)O", + "Cc1n[nH]c(C)c1C(=O)O", + "O=C(O)CCn1cccn1", + "Cn1cncc1CC(=O)O", + "Cc1cnn(CC(=O)O)c1", + "CCn1nccc1C(=O)O", + "Cc1ncn(C)c1C(=O)O", + "CCn1ccc(C(=O)O)n1", + "Cn1ccc(CC(=O)O)n1", + "Cc1nn(C)cc1C(=O)O", + "CCn1cc(C(=O)O)cn1", + "Cc1cc(C(=O)O)n(C)n1", + "Cc1cc(CC(=O)O)n[nH]1", + "Cc1cn(C)nc1C(=O)O", + "CCc1cc(C(=O)O)n[nH]1", + "O=C(O)CCn1ccnc1", + "Cn1cc(CC(=O)O)cn1", + "Cc1ncc(C(=O)O)n1C", + "Cc1cnn(C)c1C(=O)O", + "CCc1ncc(C(=O)O)[nH]1", + "Cn1nccc1CC(=O)O", + "CC(C(=O)O)n1cccn1", + "Cc1c(C(=O)O)cnn1C", + "O=c1[nH]oc2c1CCNC2", + "CNc1snc(C)c1C(=O)O", + "CCNc1scnc1C(=O)O", + "Cc1csc(NCC(=O)O)n1", + "CCNc1ncc(C(=O)O)s1", + "CCc1nc(N)sc1C(=O)O", + "CCNc1nc(C(=O)O)cs1", + "Nc1nc(CCC(=O)O)cs1", + "Nc1ncc(CCC(=O)O)s1", + "COc1cc(C(=O)O)nn1C", + "Cn1cc(C(O)C(=O)O)cn1", + "CN1N=C(CC(=O)O)CC1=O", + "CCn1[nH]c(C(=O)O)cc1=O", + "Cn1cncc1C(O)C(=O)O", + "CN(C)c1ncc(C(=O)O)o1", + "CCn1c(C(=O)O)c[nH]c1=O", + "COc1c(C(=O)O)cnn1C", + "O=C(O)C1=NC2=NCCCN2N1", + "O=C(O)Cn1nnnc1C1CC1", + "Cn1c([N+](=O)[O-])cnc1COC(N)=O", + "O=C(O)C1CN(CC(F)F)C1", + "CC(C)n1cc(C(=O)O)nn1", + "CCn1nnc(C)c1C(=O)O", + "Cn1cc(CCC(=O)O)nn1", + "N[C@@H](Cc1cnc[nH]1)C(=O)O", + "Cn1cnn(CCC(=O)O)c1=O", + "Cc1nn(CC(=O)O)c(=O)n1C", + "Cc1ncc([N+](=O)[O-])n1CCO", + "O=C(O)C12CC(CN1)C2", + "O=C(O)C1=CCCNC1", + "O=C(O)C1=CCNCC1", + "O=C1O[C@H]([C@@H](O)CO)C(O)=C1OP(=O)(O)O", + "CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1cccnc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](CCCNC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O", + "Cc1ncc([N+](=O)[O-])n1C[C@H](O)CCl", + "Cc1ncc([N+](=O)[O-])n1CC(O)CCl", + "O=C(O)C1CCN(CC(F)(F)F)C1", + "Cc1ncc(S(=O)(=O)N(C)CC(=O)O)s1", + "CC(=O)NCCc1cnc[nH]1", + "CC(C)C(C(=O)O)c1ncn[nH]1", + "CC(C)(C)n1cc(C(=O)O)nn1", + "Cc1nnc(CCC(=O)O)n1C", + "CCc1c(C(=O)O)nnn1CC", + "Cc1nc(C)n(CCC(=O)O)n1", + "Cc1c(C(=O)O)nnn1C(C)C", + "Cn1cncc1C[C@H](N)C(=O)O", + "Cn1cnc(C[C@H](N)C(=O)O)c1", + "COC(=O)[C@@H](N)Cc1cnc[nH]1", + "Cc1ncc([N+](=O)[O-])n1CC(C)O", + "COC(=O)C1=CCCNC1", + "CN1CCC=C(C(=O)O)C1", + "CC1CC1C(=O)NCC(=O)O", + "CN(C)C(=O)[C@@H]1C[C@@H]1C(=O)O", + "CC(C(=O)O)C1CCC(=O)N1", + "O=C(O)CC1CCCC(=O)N1", + "CN1C(=O)CCC1CC(=O)O", + "CCN1CC(C(=O)O)CC1=O", + "O=C(O)CCC1CCC(=O)N1", + "O=C(O)CNC(=O)C1CCC1", + "CNC(=O)C1(C(=O)O)CCC1", + "O=C(O)CC1CCC(=O)NC1", + "O=C(O)CN1CCCCC1=O", + "O=C(O)CCN1CCCC1=O", + "CN(C)C(=O)C1(C(=O)O)CC1", + "O=C1CCCCC(C(=O)O)N1", + "CC(=O)N1CCC(C(=O)O)C1", + "CC1(C)SC[C@H](C(=O)O)NC1=O", + "CC(=O)N1CC(OCC(=O)O)C1", + "CC(=O)N1C[C@H](O)C[C@@H]1C(=O)O", + "CC(=O)N1C[C@@H](O)C[C@@H]1C(=O)O", + "N[C@]1(C(=O)O)CC[C@H](C(=O)O)C1", + "CC(=O)N1C[C@H](O)C[C@H]1C(=O)O", + "O=C(O)CCC1=NCCCN1", + "NCC(=O)N1CCC[C@H]1C(=O)O", + "O=C(O)CNC(=O)[C@@H]1CCCN1", + "N[C@@H](CCC(=O)NCC(=O)O)C(=O)O", + "CCC(C)SSc1ncc[nH]1", + "Cn1cc(S(=O)(=O)N2CC(N)C2)cn1", + "CO[C@H]1C[C@@H](C(=O)O)N(C)C1", + "COC1(C(N)C(=O)O)CCC1", + "C[C@@H]1CN(C)C[C@H](C(=O)O)O1", + "COC1(C)CN(CC(=O)O)C1", + "CSCCC(NC(C)=O)C(=O)O", + "CO[C@@H]1C[C@@H](C(=O)O)N(S(C)(=O)=O)C1", + "NC(CCCC(N)C(=O)O)C(=O)O", + "CCC(C)(C)N=C(N)NC#N", + "Cc1nc(S(=O)(=O)NCCN)cn1C", + "CC(N)=NCCC[C@H](N)C(=O)O", + "NC(=O)NCCCC[C@H](N)C(=O)O", + "COC(=O)[C@@H](N)CCCN=C(N)N[N+](=O)[O-]", + "CC(=O)NCCCCCN", + "NC(N)=NCCCC[C@H](N)C(=O)O", + "CN=C(N)NCCC[C@H](N)C(=O)O", + "CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO", + "CCCCP(=O)(O)CCCN", + "O=C(O)c1cnc2ncc(Cl)cn12", + "O=C(O)c1cn2cc(Cl)cnc2n1", + "O=C(O)c1cnc2ncnn2c1C(F)F", + "O=C(O)c1cc(C(F)(F)F)c[nH]c1=O", + "O=C(O)c1ccc(C(F)(F)F)[nH]c1=O", + "O=C(O)c1ncnc2sccc12", + "O=C(O)c1ccnc2ncsc12", + "O=C(O)Cc1ncc(Cl)cc1Cl", + "Nc1nc2cc(Cl)ccc2o1", + "O=C(O)c1ccc(C(F)F)nc1", + "Nc1nccc(C(F)(F)F)c1C(=O)O", + "Nc1nnc(SCC(=O)Nc2nnc(C(F)(F)F)s2)s1", + "O=c1[nH][nH]c2cc(F)ccc12", + "O=C(O)c1cnc2nc[nH]c2c1", + "O=C(O)c1ncnc2[nH]ccc12", + "O=C(O)c1ccc2nncn2c1", + "O=C(O)c1cccc2nncn12", + "O=C(O)c1cnn2ncccc12", + "O=C(O)c1cnn2ccncc12", + "O=C(O)c1nccn2ccnc12", + "O=C(O)c1cnn2cccnc12", + "O=C(O)c1cnc2nccn2c1", + "O=C(O)c1cnc2cccnn12", + "O=C(O)c1ccc2cncnn12", + "O=C(O)c1cn2cccnc2n1", + "N#Cc1c[nH]c2[nH]c(N)nc(=O)c12", + "Nc1nc(=O)c2nc(C(=O)O)cnc2[nH]1", + "O=C(O)c1cc(=O)cc(C(=O)O)[nH]1", + "O=C1NCC(O)n2c1cc(Br)c2Br", + "COC(=O)c1cc(N)nc(Cl)c1I", + "Cc1c(Cl)cncc1C(=O)O", + "COc1ccc(Cl)c(C(=O)O)n1", + "COc1nccc(C(=O)O)c1Cl", + "O=C(O)Cc1cncc(F)c1", + "O=C(O)Cc1ccc(F)cn1", + "c1ccc2[nH]cnc2c1", + "Cc1c(C(=O)O)sc2nccn12", + "O=C([O-])Cc1c[n+]2ccsc2[nH]1", + "Cc1csc2ncc(C(=O)O)n12", + "Cc1c(C(=O)O)sc2cncn12", + "O=C(O)Cc1csc2nccn12", + "Cc1nc2sccn2c1C(=O)O", + "O=C(O)c1cnc2n(c1=O)CCS2", + "c1cncc(-c2cn[nH]n2)c1", + "Cc1nc2ncnn2cc1C(=O)O", + "Cn1nnc2c(C(=O)O)ccnc21", + "Cc1ccn2nc(C(=O)O)nc2n1", + "O=C(O)Cc1nc2ncccn2n1", + "Cn1ncc2c(C(=O)O)ncnc21", + "Nc1n[n+]([O-])c2ccccc2[n+]1[O-]", + "O=C1NCC(O)n2cc(Br)cc21", + "CN1CCOc2c(Cl)nnc(Cl)c21", + "O=C(O)c1n[nH]c(C2CC2)c1Cl", + "Cc1cc(C(F)(F)F)nn1CC(=O)O", + "CSc1n[nH]c(-c2ccco2)n1", + "CSc1nsc(SCC(=O)Nc2nncs2)n1", + "COC(=O)c1cccnc1", + "O=C(O)c1cnc(C2CC2)s1", + "O=C(O)c1nc2c(s1)CCC2", + "O=C(O)c1scnc1C1CC1", + "O=C(O)c1csc(C2CC2)n1", + "O=C(O)c1ncsc1C1CC1", + "Cc1cc(=O)[nH]cc1C(=O)O", + "Cn1ccc(C(=O)O)cc1=O", + "Cc1cc(C(=O)O)[nH]c(=O)c1", + "Cn1cccc(C(=O)O)c1=O", + "O=C(O)c1coc(C2CC2)n1", + "O=C(O)c1ncc(C2CC2)o1", + "O=C(O)Cc1ccc(=O)[nH]c1", + "Cn1cc(C(=O)O)ccc1=O", + "Cc1c[nH]cc(C(=O)O)c1=O", + "Cn1c(C(=O)O)cccc1=O", + "Cc1cc(C(=O)O)cc(=O)[nH]1", + "CC1=NC(=O)C=CC1C(=O)O", + "Cc1ccc(C(=O)O)c(=O)[nH]1", + "O=C(O)Cn1ccccc1=O", + "Nc1ccc(O)c(C(=O)O)c1", + "Nc1c(O)cccc1C(=O)O", + "Nc1cc(C(=O)O)ccc1O", + "COC(=O)c1ccc(O)cn1", + "COc1cc[nH]c(=O)c1C(=O)O", + "Cc1nn(C)c(C(F)F)c1C(=O)O", + "Cc1cc(C(F)F)n(CC(=O)O)n1", + "Cc1c(C(=O)O)c(C(F)F)nn1C", + "Cc1cc(C(F)F)nn1CC(=O)O", + "N[C@@H](Cn1cc(F)c(=O)[nH]c1=O)C(=O)O", + "COCn1ncnc1-n1cc(I)cn1", + "CC(C)(C(=O)O)c1csc(I)n1", + "N=C(N)c1ccccc1", + "NC(=O)c1cccc(N)c1", + "CNC(=O)c1cccnc1", + "Cc1ccc(C(N)=O)cn1", + "O=C(O)CCc1cnccn1", + "O=C(O)c1cn[nH]c1C1CC1", + "O=C(O)c1cnc2n1CCC2", + "Cc1cc(C(=O)O)c(C)nn1", + "O=C(O)C1CCc2nccn21", + "C=CCn1ccnc1C(=O)O", + "O=C(O)c1cc(C2CC2)[nH]n1", + "O=C(O)c1cc2n(n1)CCC2", + "O=C(O)c1cnn2c1CCC2", + "O=C(O)c1n[nH]c2c1CCC2", + "Cn1cc(C(N)=O)ccc1=O", + "COc1ccc(C(N)=O)cn1", + "Cc1n[nH]c(=O)c(C(=O)O)c1C", + "O=C(O)c1cc2n(n1)CCCO2", + "O=C(O)CCn1cnccc1=O", + "O=C(O)c1cnc2n1CCOC2", + "O=C(O)c1cnn2c1OCCC2", + "Cc1ccc(=O)n(CC(=O)O)n1", + "Cn1c(=O)c2[nH]cnc2n(C)c1=O", + "Cn1c(=O)[nH]c2ncn(C)c2c1=O", + "Cn1c(=O)c2[nH]c(=O)[nH]c2n(C)c1=O", + "C1Cc2[nH]nc(-c3nn[nH]n3)c2C1", + "CCc1occc(=O)c1O", + "Cc1cc(O)c(C)c(=O)o1", + "Cc1nn(C(C)C(=O)O)cc1Cl", + "CCC(C(=O)O)n1cc(Cl)cn1", + "CC(Cn1cc(Cl)cn1)C(=O)O", + "CC(C)(C(=O)O)n1cc(Cl)cn1", + "Cc1nn(CC(=O)O)c(C)c1Cl", + "Cn1cc(Cl)c(CCC(=O)O)n1", + "Cc1c(Cl)cnn1C(C)C(=O)O", + "Cc1nnc2n1CC(C(=O)O)C2", + "O=C(O)Cc1nc(C2CC2)n[nH]1", + "CN(C)c1ccc(C(=O)O)nn1", + "CN(C)c1cnc(C(=O)O)cn1", + "O=C(O)Cn1cc(C2CC2)nn1", + "CNc1nc(C)cc(C(=O)O)n1", + "O=C(O)C1CCc2nncn2C1", + "CN(CC(=O)O)c1cnccn1", + "CCNc1cncc(C(=O)O)n1", + "O=C(O)C1CCCc2ncnn21", + "Cc1cc(NCC(=O)O)ncn1", + "O=C(O)c1cn(CC2CC2)nn1", + "O=C(O)C1CC(n2ccnn2)C1", + "O=C(O)C1CCCn2ncnc21", + "O=C(O)c1cnn2c1NCCC2", + "O=C(O)c1cn(C2CCC2)nn1", + "O=C(O)[C@@H]1Cc2nc[nH]c2CN1", + "CCn1cnc2c(N)ncnc21", + "CN(C)c1ncnc2nc[nH]c12", + "CSc1nnc(NC(=O)CSc2nnnn2C)s1", + "NCc1ccccc1O", + "Cc1c(O)c(=O)ccn1C", + "O=C1CCC2CCC(=O)N12", + "CCc1nc(CC(=O)O)cs1", + "CC(C)c1nc(C(=O)O)cs1", + "CC(C)c1scnc1C(=O)O", + "CC(C)c1ncc(C(=O)O)s1", + "CC(C)c1ncsc1C(=O)O", + "Cc1nc(C)c(CC(=O)O)s1", + "CC(C)c1csc(C(=O)O)n1", + "CCc1nc(C)c(C(=O)O)s1", + "Cc1ncsc1CCC(=O)O", + "Cc1csc(CCC(=O)O)n1", + "Cc1nc(CC(=O)O)c(C)s1", + "Cc1noc(C)c1CC(=O)O", + "CCc1nc(C)c(C(=O)O)o1", + "CCCc1coc(C(=O)O)n1", + "CCc1nc(C(=O)O)c(C)o1", + "COCc1nc(C)c(C(=O)O)s1", + "COC(C)c1ncc(C(=O)O)s1", + "COC(C)c1nc(C(=O)O)cs1", + "CCOc1oc(C)nc1C(=O)O", + "CP(C)(=O)c1csc(C(=O)O)c1", + "CP(C)(=O)c1ccc(C(=O)O)s1", + "C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@@H]4CO[C@@H](O[C@@H]5[C@@H](O)[C@H](C)O[C@@H](O[C@H]6[C@H](O[C@H]7CC[C@]8(C)[C@H]9CC=C%10[C@@H]%11CC(C)(C)CC[C@]%11(C(=O)O[C@@H]%11O[C@H](CO[C@@H]%12O[C@H](CO)[C@@H](O[C@@H]%13O[C@@H](C)[C@H](O)[C@@H](O)[C@H]%13O)[C@H](O)[C@H]%12O)[C@@H](O)[C@H](O)[C@H]%11O)CC[C@@]%10(C)[C@]9(C)CC[C@H]8C7(C)C)OC[C@H](O)[C@@H]6O)[C@@H]5O)[C@H](O)[C@@H]4O)O[C@@H]3CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O", + "C[C@H](CO)Nc1cc(I)c(Cl)cn1", + "NCCNC(=O)c1ccc(Cl)cn1", + "CN1COCN(Cc2cnc(Cl)s2)/C1=N/[N+](=O)[O-]", + "O=C(O)CN1CC(C(F)(F)F)CCC1=O", + "Nc1nc(=O)n([C@@H]2CS[C@H](CO)O2)cc1F", + "NCCc1ccc(S(=O)(=O)F)cc1", + "CC(C)n1nc(I)c2c(N)ncnc21", + "NC(=O)NCc1ccccc1", + "Cn1cc(C(=O)O)c(C2CC2)n1", + "O=C(O)C1CCc2cn[nH]c2C1", + "O=C(O)c1cc2n(n1)CCCC2", + "O=C(O)c1n[nH]c2c1CCCC2", + "Cc1nccc(CCC(=O)O)n1", + "Cn1nc(C(=O)O)cc1C1CC1", + "Cn1nc2c(c1C(=O)O)CCC2", + "O=C(O)c1cn2c(n1)CCCC2", + "O=C(O)c1ccnn1CC1CC1", + "Cn1ncc(C2CC2)c1C(=O)O", + "CC(C)(C(=O)O)c1cncnc1", + "O=C(O)Cn1ccc(C2CC2)n1", + "O=C(O)c1ncn2c1CCCC2", + "Cn1ncc(C(=O)O)c1C1CC1", + "O=C(O)C1CCn2cncc2C1", + "O=C(O)Cn1cc(C2CC2)cn1", + "O=C(O)C1CCCn2ccnc21", + "O=C(O)C1CCCc2[nH]ncc21", + "O=C(O)C1CCc2[nH]ncc2C1", + "O=C(O)c1cnn2c1CCCC2", + "O=C(O)C1CCn2ccnc2C1", + "O=C(O)C1CCCc2[nH]cnc21", + "Cc1nc(C)c(C(=O)O)nc1C", + "Cc1nsc(NC2CC2)c1C(=O)O", + "Nc1nc2c(s1)CCCC2C(=O)O", + "Cc1nc(NC2CC2)sc1C(=O)O", + "CC(=O)NS(=O)(=O)c1ccc(N)cc1", + "CN(CC(=O)O)S(=O)(=O)c1cccnc1", + "CCc1cc(C(=N)S)ccn1", + "CC1=C(C(=O)O)Cn2ncnc2N1C", + "Cn1c(=O)c2c(ncn2C)n(C)c1=O", + "Cc1ncc(-c2csc(N=C(N)N)n2)[nH]1", + "Cc1ncc(COP(=O)(O)O)c(C=O)c1O", + "Cc1nn(C(C)C(=O)O)c(C)c1Cl", + "Cc1nn(CCC(=O)O)c(C)c1Cl", + "CCC(C)n1cc(Cl)c(C(=O)O)n1", + "CC(CO)CNC(=O)Nc1nnc(SC(F)(F)F)s1", + "NCCc1ccccc1", + "CNCc1ccccc1", + "Cn1nc(C2CC2)nc1CC(=O)O", + "Cc1cc(C)nc(NCC(=O)O)n1", + "O=C(O)CN1CCn2ccnc2C1", + "O=C(O)Cn1nnc2c1CCCC2", + "Cn1nnc2c1CC(C(=O)O)CC2", + "Cc1nnc2n1CC(C(=O)O)CC2", + "O=C(O)C1CCc2nncn2CC1", + "Cc1nc2n(n1)CC(C(=O)O)CC2", + "O=C(O)Cn1nc2n(c1=O)CCCC2", + "CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O", + "Nc1ccn([C@@H]2CS[C@H](CO)O2)c(=O)n1", + "NC(N)=NC(N)=Nc1ccccc1", + "NCCc1cccc(O)c1", + "NCCc1ccc(O)cc1", + "NCC(O)c1ccccc1", + "Cc1cc(C(=O)O)c(C)n1C", + "CCc1c(C(=O)O)ccn1C", + "CC(C)Cc1nc(C(=O)O)cs1", + "CC(C)(C)c1ncsc1C(=O)O", + "CC(C)(C)c1ocnc1C(=O)O", + "O=C(O)C1(C(=O)NC2CC2)CC1", + "Cc1nc(C(C)C)oc1C(=O)O", + "CC(C)(C)c1ncc(C(=O)O)o1", + "CCCc1nc(C)c(C(=O)O)o1", + "Cc1noc(C)c1CCC(=O)O", + "Cc1noc(C)c1C(C)C(=O)O", + "O=C(O)C1CCC2CCC(=O)N21", + "Cc1oc(C(C)C)nc1C(=O)O", + "Cc1ncc(CO)c(CO)c1O", + "NCCc1cc(O)c(O)c(O)c1", + "CNCCc1ccccn1", + "Cc1nc(C)c(C)nc1C", + "O=C(O)CN1CCN(C2CC2)C1=O", + "Cc1nn(CCO)c(C)c1C(=O)O", + "Cc1nn(C)c(C)c1OCC(=O)O", + "CN(C)S(=O)(=O)c1cc(C(=O)O)n(C)c1", + "O=C1N[C@@H]2[C@@H](O)[C@@H](O)[C@H](O)[C@@H](CO)N2C1=O", + "Nc1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1", + "NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1", + "Nc1ncnc2c1ncn2CCOCP(=O)(O)O", + "CC(C)c1nc(CC(=O)O)n(C)n1", + "CCS(=O)(=O)CCn1c([N+](=O)[O-])cnc1C", + "Nc1nc(N)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1", + "CN1C2CCC1CC(=O)C2", + "O=C(O)C12CCC(CC1)NC2", + "O=C(O)C12CCCN1CCC2", + "O=C(O)C1(NC2CC2)CCC1", + "O=C(O)C1C2CCC1CNC2", + "COC(=O)C1=CCCN(C)C1", + "CN1[C@@H]2CC(O)C[C@H]1[C@@H]1O[C@@H]12", + "NC1(C(=O)O)CC2CCC1C2", + "CN(C)C(=O)[C@@H]1CC[C@H](C(=O)O)O1", + "O=C(O)CNC(=O)C1CCOCC1", + "CC(=O)N1CCCC(O)(C(=O)O)C1", + "CO[C@H]1C[C@H](C(=O)O)N(C(C)=O)C1", + "CC(=O)NC(C)C(=O)CCC(=O)O", + "NC1(C(=O)O)CN2CCC1CC2", + "CNC(=O)NC1(C(=O)O)CCCC1", + "C[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O", + "Nc1ccn(C[C@@H](CO)OCP(=O)(O)O)c(=O)n1", + "NCc1nnc(N2CCCCC2)o1", + "CC(C(=O)O)n1nnnc1C(C)(C)C", + "Cc1nnc(CN2CCNCC2)s1", + "CCN(CC)C(=O)CSc1n[nH]c(=S)n1N", + "CCNc1nc(NCC)nc(SC)n1", + "NC(N)=Nc1nc(CSCCC(N)=NS(N)(=O)=O)cs1", + "O[C@H]1[C@H](O)[C@@H](O)CN2CC[C@H](O)[C@H]12", + "CCCS(=O)(=O)N1CCCC1C(=O)O", + "CC(C)(C(=O)O)N1CCS(=O)(=O)CC1", + "C[S+]([O-])CCCCCCN=C=S", + "CC(C)[C@H](N)C(=O)N[C@@H](C)C(=O)O", + "CC(=O)NCCCC[C@H](N)C(=O)O", + "CC(C)C[C@H](NC(=O)CN)C(=O)O", + "CC(=O)N[C@@H](CCCCN)C(=O)O", + "CC(=O)N[C@@H](CCCN=C(N)N)C(=O)O", + "CCC[C@H]1CCCCN1", + "CC(N)=NCCSCC[C@H](N)C(=O)O", + "CCCC(CCC)C(N)=O", + "NCCCCCCCC(=O)O", + "OCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO", + "CCCCN(CCCC)N=O", + "CCCCS(=N)(=O)CCC(N)C(=O)O", + "CCCCS(=N)(=O)CC[C@H](N)C(=O)O", + "O=S(=O)(O)CCN1CCN(CCS(=O)(=O)O)CC1", + "CN(C)C(N)=NCCC[C@H](N)C(=O)O", + "CN=C(NC)NCCC[C@H](N)C(=O)O", + "CC(N)CCCC(C)(C)O", + "C1CNCCNCCNCCN1", + "Nc1nnc(Sc2ncc(C(F)(F)F)cc2Cl)s1", + "O=C(O)c1nnc2c(C(F)(F)F)cccn12", + "O=C(O)c1ncn2cc(Cl)ccc12", + "O=C(O)c1cc2c(Cl)cccn2n1", + "O=C(O)c1cnc2ccnn2c1C(F)F", + "O=C(O)c1ccc2nnc(C(F)F)n2c1", + "O=C(O)c1c(C(F)F)nc2cnccn12", + "Nc1nc2ccc(OC(F)(F)F)cc2s1", + "O=C(O)c1cc2nc[nH]c2cc1F", + "O=C(O)c1cc(F)cc2[nH]cnc12", + "O=C(O)c1ncn(-c2ncccc2F)n1", + "O=C(O)c1cnc2c(I)c[nH]c2c1", + "O=C(O)c1nnc2ccccc2n1", + "O=C(O)c1ccc2nccnc2n1", + "O=C(O)c1csc(-c2cnccn2)n1", + "O=C(O)c1cnc2sccc2c1", + "O=C(O)c1cccc2cnsc12", + "O=C(O)c1cc2ccncc2s1", + "O=C(O)c1cncc2sccc12", + "O=C(O)c1ccc2ncsc2c1", + "O=C(O)c1cc2sccc2cn1", + "O=C(O)c1ccc2scnc2c1", + "O=C(O)c1ccc2sccc2n1", + "O=C(O)c1cc2cccnc2s1", + "O=C(O)c1nccc2ccsc12", + "O=C(O)c1cccc2scnc12", + "O=C(O)c1cnc2ccsc2c1", + "O=C(O)c1csc2cccnc12", + "O=C(O)c1nc2ccccc2s1", + "O=C(O)c1cc2cnccc2o1", + "O=C(O)c1nccc2occc12", + "O=C(O)c1csc(-c2ccco2)n1", + "O=C(O)c1cc2cc[nH]c(=O)c2s1", + "O=C(O)c1cc2ccsc2c(=O)[nH]1", + "O=C(O)c1cnc(-c2ccoc2)s1", + "CS(=O)(=O)c1nc2cc(I)c(Cl)cc2[nH]1", + "O=C(O)c1cccn(CC(F)(F)F)c1=O", + "O=C(O)Cn1cc(C(F)(F)F)ccc1=O", + "COC(=O)c1cnc2n[nH]c(I)c2c1", + "O=c1nc[nH]c2ccccc12", + "O=C(O)c1cc2cccn2cn1", + "O=C(O)c1ccn2cncc2c1", + "O=C(O)c1ccc2[nH]ncc2c1", + "O=C(O)c1n[nH]c2ccccc12", + "O=C(O)c1ccc2[nH]ccc2n1", + "O=C(O)c1cn2ccccc2n1", + "O=C(O)c1ccn2ccnc2c1", + "O=C(O)c1cccc2cn[nH]c12", + "O=C(O)c1ccc2cc[nH]c2n1", + "O=C(O)c1cccc2[nH]cnc12", + "O=C(O)c1c[nH]c2cccnc12", + "O=C(O)c1cnn2ccccc12", + "O=C(O)c1cccc2[nH]ncc12", + "O=C(O)c1c[nH]c2ncccc12", + "O=C(O)c1cccc2nccn12", + "O=C(O)c1ccc2cncn2c1", + "O=C(O)c1cnc2[nH]ccc2c1", + "O=C(O)c1ccc2nc[nH]c2c1", + "O=C(O)c1ccc2cn[nH]c2c1", + "O=C(O)c1ccc2nccn2c1", + "O=C(O)c1cccn2ccnc12", + "O=C(O)c1ccc2cccnn12", + "O=C(O)c1cccc2[nH]c(=O)[nH]c12", + "O=C1Cc2c(C(=O)O)ccnc2N1", + "O=C(O)c1cc(-c2ccco2)[nH]n1", + "O=C(O)c1ccc2nc(O)cn2c1", + "O=C(O)c1ccc2[nH][nH]c(=O)c2c1", + "O=C(O)c1ccc2[nH]c(=O)[nH]c2c1", + "O=C(O)c1ccnc(-n2cncn2)c1", + "CSc1nc2ccc(Br)cc2[nH]1", + "NC(C(=O)O)c1ccc(Cl)c(F)c1", + "CC1=NS(=O)(=O)c2cc(Cl)ccc2N1", + "O=C(O)c1nn(Cn2cccn2)cc1Cl", + "O=C(O)CNc1ccc(C(F)(F)F)cn1", + "Cn1cc(I)c(C(=O)Nc2ccon2)n1", + "Cn1cc(I)c(C(=O)Nc2nccs2)n1", + "Cn1ncc(I)c1C(=O)Nc1nccs1", + "Nc1nnnn1/N=C/c1cccc(I)c1", + "Cn1cnc2c(C(=O)O)ccnc21", + "Cn1nnc2cc(C(=O)O)ccc21", + "Cc1cnc2c(C(=O)O)cnn2c1", + "Cc1nnc2ccc(C(=O)O)cn12", + "Cn1cnc2cc(C(=O)O)cnc21", + "Cn1c(C(=O)O)nc2ncccc21", + "Cn1nnc2cccc(C(=O)O)c21", + "Cc1c(C(=O)O)cnc2ccnn12", + "Cc1nc2ncccn2c1C(=O)O", + "Cc1nn2cccnc2c1C(=O)O", + "Cn1cnc2ccc(C(=O)O)nc21", + "Cn1ncc2cc(C(=O)O)cnc21", + "Cn1nnc2ccc(C(=O)O)cc21", + "Cc1cn2ccnc(C(=O)O)c2n1", + "O=C(O)Cn1ncc2cccnc21", + "Cn1cnc2cncc(C(=O)O)c21", + "Cc1ccnc2c(C(=O)O)cnn12", + "O=C(O)Cn1nnc2ccccc21", + "Nc1cccc2c(=O)[nH][nH]c(=O)c12", + "Cn1cc(-c2nc(C(=O)O)cs2)cn1", + "Cn1cc(-c2ncc(C(=O)O)s2)cn1", + "O=C(O)Cn1ncn2cccc2c1=O", + "O=C1OCCN1/N=C/c1ccc([N+](=O)[O-])o1", + "OC(Cc1ccncc1)C(Cl)(Cl)Cl", + "O=C(O)CNc1ccccc1Cl", + "O=C(O)CNc1ccc(Cl)cc1", + "NC(C(=O)O)c1ccc(Cl)cc1", + "CCOc1ccc(Cl)c(C(=O)O)n1", + "O=C(O)c1cncnc1C1CC1", + "COc1ccn(C)c(=O)c1C#N", + "Cc1nn(C)c2sc(C(=O)O)cc12", + "CNC(=O)c1ccc(C(=O)O)cn1", + "CNC(=O)c1cccc(C(=O)O)n1", + "O=C(O)CNC(=O)c1ccccn1", + "CC(=O)Nc1cccc(C(=O)O)n1", + "O=C(O)CNC(=O)c1cccnc1", + "CC(=O)Nc1ccc(C(=O)O)nc1", + "COc1ccc2[nH]c(=S)[nH]c2c1", + "CSC1=N[S@@+]([O-])c2ccccc2N1", + "NNc1nncc2ccccc12", + "Cn1ccc(-n2cnc(C(=O)O)c2)n1", + "CCOc1cc(C(=O)O)oc(=O)c1", + "CN(C)c1ncc(C(=O)O)cc1Cl", + "CN(CC(=O)O)c1ccc(Cl)cn1", + "O=C(O)C1CCc2nnc(C(F)F)n2C1", + "Cc1cc(C(F)(F)F)nn1CCC(=O)O", + "O=C(NCCO[N+](=O)[O-])c1cccnc1", + "Cn1/c(=N/N)sc2ccccc21", + "C/C=C\\n1cnc2c(N)ncnc21", + "C/C=C/n1cnc2c(N)ncnc21", + "Cc1nn(C)c(-n2cncn2)c1C(=O)O", + "Cc1nc2c(=O)n(C)c(=O)nc-2n(C)n1", + "O=C(O)c1cc2n(c1)CCC2", + "Cc1ncccc1CC(=O)O", + "NCc1ccc(C(=O)O)cc1", + "COC(=O)c1ccccc1N", + "CC(=O)Nc1cccc(O)c1", + "O=C(O)c1cc2c(s1)CCNC2", + "O=C(O)c1nc2c(s1)CCCC2", + "O=C(O)C1NCCc2sccc21", + "O=C(O)C1CCCc2scnc21", + "Cc1nc(C2CC2)sc1C(=O)O", + "Cc1cc(C2(C(=O)O)CC2)on1", + "CCc1cc(C(=O)O)cc(=O)[nH]1", + "Cc1cc(=O)c(C(=O)O)cn1C", + "Cc1cc(=O)[nH]c(C)c1C(=O)O", + "Cc1oc(C2CC2)nc1C(=O)O", + "Cc1ccc(C(=O)O)c(=O)n1C", + "CC(Oc1cccnc1)C(=O)O", + "CCc1c[nH]c(=O)c(C(=O)O)c1", + "COc1cc(C)cnc1C(=O)O", + "O=C(O)Cc1cc(C2CC2)no1", + "O=C(O)c1coc(C2CCC2)n1", + "Cc1ccn(CC(=O)O)c(=O)c1", + "CC(O)(C(=O)O)c1ccccn1", + "O=C(O)c1ncoc1C1CCC1", + "Cc1cccn(CC(=O)O)c1=O", + "O=C(O)c1coc(CC2CC2)n1", + "O=C(O)CCc1ccc(=O)[nH]c1", + "O=C(O)CCn1ccccc1=O", + "Cc1nc(C2CC2)oc1C(=O)O", + "Cc1ncc(CO)c(C=O)c1O", + "N[C@H](C(=O)O)c1ccc(O)cc1", + "CC(=O)Nc1ccc(O)c(O)c1", + "O=C(O)c1cnc(C2CCCO2)s1", + "O=C(O)c1csc(C2CCCO2)n1", + "Cc1cc(O)cc(=O)n1CC(=O)O", + "NC(C(=O)O)c1cc(O)cc(O)c1", + "Cc1ncc(CO)c(C(=O)O)c1O", + "O=C1CN(c2cncc(Br)c2)CCN1", + "Nc1cc(Cl)c(NC2=NCCN2)c(Cl)c1", + "O=C(O)c1nc(N2CCCC2)ncc1Cl", + "CNC(C(=O)O)c1ccccc1Cl", + "CC(N)(C(=O)O)c1ccc(Cl)cc1", + "CC(N)(C(=O)O)c1ccccc1Cl", + "NC(Cc1ccc(Cl)cc1)C(=O)O", + "NC(Cc1ccccc1Cl)C(=O)O", + "O=C(O)c1c(C(F)F)nc2n1CCCC2", + "O=C(O)Cn1nc(C(F)F)c2c1CCC2", + "CC(N)(C(=O)O)c1cccc(F)c1", + "NC(Cc1ccc(F)cc1)C(=O)O", + "CC(N)(C(=O)O)c1ccccc1F", + "NC(CC(=O)O)c1cccc(F)c1", + "CNC(C(=O)O)c1ccc(F)cc1", + "N[C@@H](Cc1ccc(O)c(I)c1)C(=O)O", + "Cc1cc2cc(N)ccc2[nH]1", + "Cc1cc2nc[nH]c2cc1C", + "c1cncc(C2=NCCC2)c1", + "CCc1nc2sc(C)cn2c1C(=O)O", + "CN(C)C(=O)c1cccc(C(=O)O)n1", + "CN(C)C(=O)c1ccc(C(=O)O)nc1", + "O=C(O)CNC(=O)Nc1ccccc1", + "Nc1ccc(C(=O)NCC(=O)O)cc1", + "O=C(O)Cc1csc(N2CCCC2=O)n1", + "CCOc1ccc2nc(S(N)(=O)=O)sc2c1", + "N[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O", + "O=c1ccn2c(n1)O[C@H]1[C@H](O)[C@@H](CO)O[C@H]12", + "Cc1nn(C)c(-n2cccn2)c1C(=O)O", + "Cn1cc(-c2ccn(CC(=O)O)n2)cn1", + "Cn1cc(-c2nn(C)cc2C(=O)O)cn1", + "[N-]=[N+]=Nc1ccc(C[C@H](N)C(=O)O)cc1", + "Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1", + "CSc1nsc(SCC(=O)Nc2cc(C)on2)n1", + "Cn1c(=O)c2c(ncn2CC(=O)O)n(C)c1=O", + "CSc1nnc(NC(=O)CSc2nc(C)cs2)s1", + "Nc1n[nH]c(N)c1N=Nc1ccc(O)cc1", + "COc1cccc(OC)c1C(=O)O", + "COC(=O)c1cc(Br)cn1CC(F)(F)CN", + "CC(C(=O)O)n1cc(Cl)c(C2CC2)n1", + "N=C1CCCN1Cc1nc(O)nc(O)c1Cl", + "Cc1cc(C(F)(F)F)nn1CC(C)C(=O)O", + "CCC(C(=O)O)n1nc(C(F)(F)F)cc1C", + "Cc1cn(C(C)(C)C(=O)O)nc1C(F)(F)F", + "OC1CCCN(c2ncc(C(F)(F)F)s2)C1", + "Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2F)cc1I", + "[N-]=[N+]=N[C@]1(CO)O[C@@H](n2ccc(N)nc2=O)[C@@H](F)[C@@H]1O", + "N[C@@H]1C[C@H]1c1ccccc1", + "NCC(=O)Nc1ccc(C(N)=O)cc1", + "O=C(O)c1cc(N2CCCC2)ncn1", + "O=C(O)C1CCCN1c1ncccn1", + "Cc1cc2n(n1)CCC(=O)N2CC(=O)O", + "Cn1cc(N2CC(C(=O)O)CC2=O)cn1", + "Cn1ccc(N2CC(C(=O)O)CC2=O)n1", + "N=c1ccn2c(n1)O[C@H]1[C@H](O)[C@@H](CO)O[C@H]12", + "Nc1ncnc2c1ncn2C1CCCO1", + "C[C@H](O)[C@H](O)c1cnc2[nH]c(N)nc(=O)c2n1", + "Nc1nc(=O)c2nc([C@H](O)[C@H](O)CO)cnc2[nH]1", + "CCc1nnc(NC(=O)CSc2nc(SC)ns2)s1", + "CN(C)c1ccc(C=O)cc1", + "C[C@@](N)(C(=O)O)c1ccccc1", + "CNCc1ccc(C(=O)O)cc1", + "Cc1c(C(=O)O)ccn1C1CC1", + "N[C@@H](CC(=O)O)c1ccccc1", + "CNC(C(=O)O)c1ccccc1", + "C[C@](N)(C(=O)O)c1ccccc1", + "NCc1ccccc1CC(=O)O", + "Cc1ccc(NCC(=O)O)cc1", + "O=C(O)c1cc2n(c1)CCCC2", + "N[C@H](CC(=O)O)c1ccccc1", + "Cc1ccc(C(=O)O)cc1CN", + "O=C(O)c1ccn2c1CCCC2", + "CCOC(=O)c1ccc(N)cc1", + "CCOc1ccccc1C(N)=O", + "N[C@@H](Cc1ccccc1)C(=O)O", + "CCOC(=O)c1cccc(N)c1", + "N[C@H](Cc1ccccc1)C(=O)O", + "Cc1nc2c(s1)CCCC2C(=O)O", + "O=C(O)CN1CCc2sccc2C1", + "O=C(O)c1scnc1C1CCCC1", + "CN1CCc2cc(C(=O)O)sc2C1", + "Cc1nc(CC2CC2)sc1C(=O)O", + "Cc1nc(C2CC2)sc1CC(=O)O", + "Cc1nc(CC2CC2)oc1C(=O)O", + "CCOc1nccc(C)c1C(=O)O", + "CCc1cc(C(=O)O)cn(C)c1=O", + "CC(C)c1cc(C(=O)O)cc(=O)[nH]1", + "CC(C)c1ccc(C(=O)O)c(=O)[nH]1", + "CC(C)Oc1cncc(C(=O)O)c1", + "Cc1cc(C)n(C)c(=O)c1C(=O)O", + "O=C(O)c1coc(C2CCCC2)n1", + "N[C@H](Cc1ccc(O)cc1)C(=O)O", + "N[C@@H](Cc1ccc(O)cc1)C(=O)O", + "COc1ccc(C(N)=O)cc1OC", + "Cc1nc(C2CCOC2)sc1C(=O)O", + "Cc1nc(C2CCCO2)sc1C(=O)O", + "O=C(O)Cc1csc(C2CCOC2)n1", + "Cc1cc(O)cc(=O)n1C(C)C(=O)O", + "CC(O)(Cn1ccccc1=O)C(=O)O", + "Cc1cc(O)cc(=O)n1CCC(=O)O", + "NC(Cc1ccc(O)c(O)c1)C(=O)O", + "CN(C)S(=O)(=O)c1ccccc1C(=O)O", + "N[C@H](C(=O)O)[C@H](O)c1ccc(O)c(O)c1", + "CNC(=O)c1nc(C(C)C)ncc1Br", + "Cc1[nH]nc(C(=O)N2CC(C)C2)c1Br", + "OC1(CNc2ncncc2Br)CCC1", + "CC(C)NC(=O)c1cc(N)ncc1Br", + "CC(C)(CO)NC(=O)c1ccc(Br)o1", + "COc1nc(C)nc(Cl)c1NC1=NCCN1", + "CN(C)c1n[nH]c(CNS(=O)(=O)c2sccc2Cl)n1", + "Cn1ncc(C(=O)O)c1C1CCC1", + "Cn1nc(C(=O)O)c2c1CCCC2", + "CC1CCn2ncc(C(=O)O)c2C1", + "Cc1ncc2n1CCC(C(=O)O)C2", + "Cc1nc2c([nH]1)CC(C(=O)O)CC2", + "O=C(O)c1n[nH]c2c1CCCCC2", + "Cn1cc(C(=O)O)c(C2CCC2)n1", + "CC(C(=O)O)n1ccc(C2CC2)n1", + "Cn1nc2c(c1C(=O)O)CCCC2", + "CC1CCc2nc(C(=O)O)cn2C1", + "CCn1ncc(C(=O)O)c1C1CC1", + "Cn1cc2c(n1)CCCC2C(=O)O", + "CCn1cc(C(=O)O)c(C2CC2)n1", + "O=C([O-])C[n+]1c[nH]c2c1CCCC2", + "O=C(O)Cc1n[nH]c2c1CCCC2", + "CC1CCc2[nH]nc(C(=O)O)c2C1", + "CCn1nc(C2CC2)cc1C(=O)O", + "Cn1ncc2c1CC(C(=O)O)CC2", + "Cc1nc(C(=O)O)c2n1CCCC2", + "O=C(O)c1cnn(C2CCCC2)c1", + "O=C(O)c1ccn(C2CCCC2)n1", + "O=C(O)CC1CCn2cncc2C1", + "CC1CCCc2nc(C(=O)O)cn21", + "O=C(O)c1ccnn1C1CCCC1", + "CC1CCCc2ncc(C(=O)O)n21", + "Cn1ncc(C2CCC2)c1C(=O)O", + "Nc1ccc(C[C@H](N)C(=O)O)cc1", + "O=C(O)C1CCN(c2nccs2)CC1", + "O=C(O)c1csc(NC2CCCC2)n1", + "O=C(O)C1CCCN(c2nccs2)C1", + "O=C(O)c1csc(N2CCCCC2)n1", + "Cn1cc(C(=O)O)c(C2CCOC2)n1", + "O=C(O)[C@@H]1CC[C@H](Cn2ccnc2)O1", + "Cn1cc([C@@H]2CCO[C@@H]2C(=O)O)cn1", + "Cc1noc([C@@H]2[C@H](C(=O)O)C2(C)C)n1", + "Cn1c(C(=O)O)c2n(c1=O)CCCC2", + "Cc1nn(C2CCOC2)cc1C(=O)O", + "Cn1nc(C(=O)O)cc1C1CCCO1", + "O=C(O)CC1SC(N2CCCC2)=NC1=O", + "O=C1CC[C@@H](C(=O)N2CSC[C@H]2C(=O)O)N1", + "CCOc1ccc(S(=O)(=O)NCC(=O)O)cn1", + "CCCc1cc(C(N)=S)ccn1", + "CC1=C(C(=O)O)C(C)n2ncnc2N1C", + "[N-]=[N+]=N[C@]1(CO)O[C@@H](n2ccc(N)nc2=O)[C@@H](O)[C@@H]1O", + "[N-]=[N+]=N[C@]1(CO)O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O", + "Cc1nc(NC(CO)CO)ccc1Br", + "Cc1nn(C(C)CC(=O)O)c(C)c1Br", + "CN1CCN(S(=O)(=O)c2ccc(Br)s2)CC1", + "Cc1nn(CC(C)C(=O)O)c(C)c1Cl", + "Cc1ncc(CNC(=O)N(CCCl)N=O)c(N)n1", + "OCc1cn(C2CCCCO2)nc1I", + "O=c1c2c(c1=O)N(CCP(=O)(O)O)CCCN2", + "O=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1", + "NC1CCN(c2cccnc2)C1", + "CC(C)NNC(=O)c1ccncc1", + "O=C(O)[C@@H]1CCCC[C@@H]1n1cncn1", + "CN1CCCC1c1cc(C(=O)O)n[nH]1", + "O=C(O)C1CCC(c2ncn[nH]2)CC1", + "O=C(O)c1ccn(C2CCCNC2)n1", + "O=C(O)Cn1nc2n(c1=O)CCCCC2", + "Cn1cc([C@@H]2OCCC[C@H]2C(=O)O)nn1", + "Nc1ccn([C@H]2CC[C@@H](CO)O2)c(=O)n1", + "CC(=O)Nc1ncc(S(=O)(=O)NCC2CC2)s1", + "Nc1ccn([C@@H]2C[C@@H](O)[C@H](CO)O2)c(=O)n1", + "Nc1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1", + "NC(=O)c1n[nH]c([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1O", + "Cc1[nH]ncc1CNS(=O)(=O)c1cn(C)cn1", + "Nc1nc(=O)c2ncn(COC(CO)CO)c2[nH]1", + "Nc1ncnc(N[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1[N+](=O)[O-]", + "CNCCc1ccc(O)cc1", + "CCn1c(C)cc(C(=O)O)c1C", + "Cc1c(C(=O)O)ccn1C(C)C", + "COc1cc(CCN)ccc1O", + "CNC[C@H](O)c1cccc(O)c1", + "CNCC(O)c1ccc(O)cc1", + "CC(=O)C1=C(C)NC(C)CC1=O", + "Cc1nc(CC(C)C)sc1C(=O)O", + "CC(C)(C)c1nc(CC(=O)O)cs1", + "CC(C)(C)Cc1ncc(C(=O)O)s1", + "Cc1nc(CC(C)C)c(C(=O)O)s1", + "Cc1nc(C(C)(C)C)sc1C(=O)O", + "O=C(O)C1CC(=O)N(CC2CC2)C1", + "Cc1noc(C)c1C(C)CC(=O)O", + "O=C1CC2CCC(C(=O)O)CC2N1", + "O=C(O)C1(C(=O)N2CCCC2)CC1", + "Cc1noc(C)c1CC(C)C(=O)O", + "CCC(C(=O)O)c1c(C)noc1C", + "Cc1nc(CC(C)C)oc1C(=O)O", + "Cc1noc(C)c1C(C)(C)C(=O)O", + "O=C(O)C1(C(=O)NC2CC2)CCC1", + "CNCC(O)c1ccc(O)c(O)c1", + "COCc1c(CO)cnc(C)c1O", + "COC(C)(C)c1nc(C)c(C(=O)O)s1", + "O=C(O)[C@H]1CSC2(CCCC2)C(=O)N1", + "Cc1ccc(S(=O)(=O)N(C)CCC(=O)O)s1", + "CN1CCN(NS(=O)(=O)c2ccc(Br)s2)CC1", + "CCC(C)NC(=O)c1nn(C)cc1I", + "Cc1nn(C)c(C)c1C(C)C(=O)O", + "CCn1cc(C(=O)O)c(C(C)C)n1", + "Cc1nn(C(C)(C)C)cc1C(=O)O", + "Cn1nc(C(C)(C)C)cc1C(=O)O", + "Cc1cc(C)n(C(C)CC(=O)O)n1", + "Cc1n[nH]c(C)c1CC(C)C(=O)O", + "Cc1cnn(C(C(=O)O)C(C)C)c1", + "Cc1c(C(=O)O)cnn1C(C)(C)C", + "Cc1nn(CCC(=O)O)c(C)c1C", + "Cc1cc(C)n(CC(C)C(=O)O)n1", + "Cc1c(C(=O)O)cnn1CC(C)C", + "CC(C)(C)n1cc(CC(=O)O)cn1", + "CCC(C)n1nc(C(=O)O)cc1C", + "CCC(C)n1ncc(C(=O)O)c1C", + "Cc1n[nH]c(C)c1C(C)CC(=O)O", + "CCn1nc(C)c(CC(=O)O)c1C", + "Cn1cc(C(=O)O)c(C(C)(C)C)n1", + "O=S(=O)(c1cccs1)N1CCCNCC1", + "Nc1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)n1", + "Cc1nccc(N2CCNCC2)n1", + "CCn1cnc(C(=O)NC)c1C(=O)NC", + "N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O", + "NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1N", + "C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)O", + "C[C@@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)O", + "Nc1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1", + "CN(C(C)(C)C(=O)O)S(=O)(=O)c1ccnn1C", + "CCN(CCC(=O)O)S(=O)(=O)c1cn(C)cn1", + "Cc1nn(C)c(C)c1S(=O)(=O)N(C)CC(=O)O", + "COCCn1cc(S(=O)(=O)N(C)CC(=O)O)cn1", + "C#CC(C)(C)N1CN=C(SC)NC1", + "N=c1nc(N2CCCCC2)cc(N)n1O", + "O=C(O)C1CC2CCCCN2C1", + "O=C(O)C1CCCC2CCCN21", + "O=C(O)C1CCN1C1CCCC1", + "O=C(O)C1C2CCCC1CNC2", + "NC1(C(=O)O)CC2CCC1CC2", + "O=C(O)C1CCC2CCNC2C1", + "O=C(O)C1(N2CCOCC2)CCC1", + "CC(C)CN1CC(C(=O)O)CC1=O", + "CCC(=O)N1CCCC(C(=O)O)C1", + "CCC(=O)N[C@@H]1CC[C@H](C(=O)O)C1", + "CC(C)C(C(=O)O)N1CCCC1=O", + "CCC(=O)N1CCCCC1C(=O)O", + "O=C(O)CNC(=O)C1CCCCC1", + "CC(=O)N1CCCCC1CC(=O)O", + "CC(NC(=O)C1CCCC1)C(=O)O", + "CC(C)C(=O)N1CCCC1C(=O)O", + "O=C(O)CN1CCCCCCC1=O", + "CC(C)(C)N1CC(C(=O)O)CC1=O", + "CC(=O)NC(C(=O)O)C1CCCC1", + "CC(CC(=O)O)N1CCCCC1=O", + "CC(=O)NC1CCC(C(=O)O)CC1", + "O=C(O)C1NCCC1C1CCCO1", + "O=C1C2CCN(CC2)C1(CO)CO", + "CC(NC(=O)C1CCOCC1)C(=O)O", + "CC(=O)NC(C(=O)O)C1CCOCC1", + "COC1CCCCN(CC(=O)O)C1=O", + "CCNc1nc(Cl)nc(NC(C)(C)C)n1", + "O=C(O)C1CCCN1C1CCNC1", + "CCNC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2S1", + "Cn1c(CO)nnc1C1CCCNC1", + "CN=C(S)NCCSCc1nc[nH]c1C", + "CN1CCNC(=O)C12CCNCC2", + "CC1(C)CC(=O)CC(C)(C)N1", + "N[C@H](CC1CCCCC1)C(=O)O", + "CC(C)(C(=O)O)C1CCCNC1", + "CN(C)C1CCCC(C(=O)O)C1", + "CC(C)(C(=O)O)N1CCCCC1", + "CC1CCCC(C(N)C(=O)O)C1", + "CC1CNCCC1CCC(=O)O", + "C[C@](N)(C(=O)O)C1CCCCC1", + "C[C@@](N)(C(=O)O)C1CCCCC1", + "NC1CCCCC1CCC(=O)O", + "CC1(C)CCC(C)(CC(=O)O)N1", + "NCC1(CC(=O)O)CCCCC1", + "CNC1(CC(=O)O)CCCCC1", + "CCC1CCC(N)(C(=O)O)CC1", + "COC(=O)C(NC(=O)C(C)O)C(C)C", + "CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)O", + "O=P1(N(CCCl)CCCl)OCCCN1CCCl", + "COC(=O)CCN1CCCC(N)C1", + "CC(=O)NCCCCCNC(C)=O", + "CC(C)C[C@H](NC(=O)[C@H](C)N)C(=O)O", + "CC(C)C[C@H](N)C(=O)N[C@@H](C)C(=O)O", + "CNS(=O)(=O)N1CCC(C(=O)O)(C(C)C)C1", + "CC1CCCCN1S(=O)(=O)N(C)CC(=O)O", + "CN(C)c1nc(N(C)C)nc(N(C)C)n1", + "CC(C)(CO)C(O)C(=O)NCCCO", + "CC(C)(CO)[C@@H](O)C(=O)NCCCO", + "O=S(=O)(O)CC(O)CN1CCN(CCO)CC1", + "O=C(O)c1cn2cc(Br)cc(C(F)(F)F)c2n1", + "O=C(O)c1ncc2cc(Cl)c(F)cc2n1", + "Oc1c(Br)cc(Br)c2cccnc12", + "Oc1c(Cl)cc(Cl)c2cccnc12", + "O=C(O)c1cn(-c2cccc(Cl)c2F)nn1", + "Oc1c(I)cc(Cl)c2cccnc12", + "O=C(O)c1csc(-c2ncccc2Cl)n1", + "O=C(O)c1ccc2nc(C(F)(F)F)[nH]c2c1", + "O=C(O)c1cccn2cc(C(F)(F)F)nc12", + "O=C(O)c1ccc2nc(C(F)(F)F)cn2c1", + "O=C(O)c1c(C(F)(F)F)nc2ccccn12", + "O=C(O)c1ccn2cc(C(F)(F)F)nc2c1", + "O=C(O)c1ccn(-c2nccc(C(F)(F)F)n2)n1", + "O=C(O)c1ccnc2cc(F)cnc12", + "O=C(O)c1cc(F)cc2nccnc12", + "O=C(O)c1cc2ccc(F)cc2nn1", + "O=C(O)c1csc(-c2ncccc2F)n1", + "Oc1c(I)cc(I)c2cccnc12", + "O=S(=O)(Nc1nccs1)c1cc(Cl)ccc1Cl", + "Oc1ccc(Cl)c2cccnc12", + "O=C(O)c1ccc2nc(C(F)F)[nH]c2c1", + "Cc1cc(C(F)(F)F)n2nc(C(=O)O)cc2n1", + "Cc1cc(C(F)(F)F)n2ncc(C(=O)O)c2n1", + "Cn1c(C(F)(F)F)nc2cncc(C(=O)O)c21", + "O=C(O)c1cn(-c2ccc(F)cc2)nn1", + "O=C(O)c1ccc(-n2cncn2)c(F)c1", + "O=C(O)c1cnnn1-c1cccc(F)c1", + "O=C(O)c1c[nH]c2cccc(F)c12", + "CC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I", + "O=C(O)c1ccnc2ncccc12", + "O=C(O)c1ccc2cnccc2n1", + "O=C(O)c1cnc2cccnc2c1", + "O=C(O)c1cc2ccccc2nn1", + "O=C(O)c1ccc2cccnc2n1", + "O=C(O)c1ccc2ccncc2n1", + "O=C(O)c1ccc2nccnc2c1", + "O=C(O)c1ccnc2ccncc12", + "O=C(O)c1cccc2nccnc12", + "O=C(O)c1cnc2cnccc2c1", + "O=C(O)c1ccc(-c2cscn2)nc1", + "O=C(O)c1csc(-c2ccccn2)n1", + "O=C(O)CN1C(=O)c2ccncc2C1=O", + "O=c1ccoc2cc(O)ccc12", + "CSc1n[nH]c(-c2ccc(Cl)cc2Cl)n1", + "Nc1nc(N)nc(-c2cc(Cl)ccc2Cl)n1", + "Nc1nnc(-c2cccc(Cl)c2Cl)c(N)n1", + "O=C(O)CNC(=O)c1c(F)cccc1Cl", + "O=C(O)c1ccc(Cn2cc(Cl)cn2)o1", + "Cc1cc(C(F)F)n2ncc(C(=O)O)c2n1", + "Cn1ncc2nc(C(F)F)c(C(=O)O)cc21", + "O=C(O)CNC(=O)c1c(F)cccc1F", + "COC(=O)c1ccc2ncc(I)n2c1", + "COC(=O)c1cccc2n[nH]c(I)c12", + "c1ccc2cnccc2c1", + "O=C(O)c1csc(Nc2ccccn2)n1", + "Cc1cccc2sc3nncn3c12", + "Cn1cnc([N+](=O)[O-])c1Sc1ncnc2nc[nH]c12", + "O=Cc1c[nH]c2ccccc12", + "Oc1cccc2cccnc12", + "O=C(O)c1ccn2ccccc12", + "O=c1[nH]ccc2c(O)cccc12", + "Oc1cnc2c(O)cccc2c1", + "Cc1nc2ccc(C(=O)O)cc2s1", + "O=C(O)Cc1ccc2ncsc2c1", + "O=C(O)Cc1nsc2ccccc12", + "Cc1nc2cc(C(=O)O)ccc2o1", + "Cc1nc2ccc(C(=O)O)cc2o1", + "O=C(O)Cn1sc2ccccc2c1=O", + "O=C(O)Cc1csc(-c2ccco2)n1", + "O=C(O)Cn1sc(=O)c2ccccc21", + "Cc1sc(-c2ccco2)nc1C(=O)O", + "Cc1nc(-c2cc(C(=O)O)co2)cs1", + "Cc1ccc(-c2nc(C(=O)O)cs2)o1", + "COc1ccc2c(C(=O)O)nsc2c1", + "Nc1ncnc(Nc2ccc(Cl)cc2)n1", + "Clc1ccc2nsnc2c1NC1=NCCN1", + "CC(=O)Nc1c(Cl)cccc1C(=O)O", + "CC(=O)Nc1ccc(Cl)c(C(=O)O)c1", + "O=C(O)C1(c2ccc(F)cn2)CC1", + "Nc1nc(N)nc(-c2ccc(I)cc2)n1", + "Cc1ccc2ncc(C(=O)O)n2c1", + "Cc1cccc2ncc(C(=O)O)n12", + "O=C(O)Cc1ccc2nc[nH]c2c1", + "Cn1cnc2cc(C(=O)O)ccc21", + "Cc1ncc2ccc(C(=O)O)cn12", + "Cc1nc2ccc(C(=O)O)cc2[nH]1", + "Cc1[nH]nc2ccc(C(=O)O)cc12", + "O=C(O)Cc1c[nH]c2cnccc12", + "O=C(O)Cc1ccc2cn[nH]c2c1", + "O=C(O)Cc1[nH]nc2ccccc12", + "O=C(O)Cc1c[nH]c2ncccc12", + "O=C(O)Cn1ncc2ccccc21", + "O=C(O)Cc1cnn2ccccc12", + "Cn1cnc2c(C(=O)O)cccc21", + "Cc1ccn2c(C(=O)O)cnc2c1", + "Cc1ncn2ccc(C(=O)O)cc12", + "Cc1c(C(=O)O)ccc2cncn12", + "Cc1nc(C(=O)O)c2ccccn12", + "Cc1cnc2cc(C(=O)O)ccn12", + "Cn1nc2ccccc2c1C(=O)O", + "Cc1cccn2ncc(C(=O)O)c12", + "O=C(O)Cc1ccc2[nH]ncc2c1", + "O=C(O)Cn1cnc2ccccc21", + "Cc1ccn2cnc(C(=O)O)c2c1", + "Cc1ccn2ncc(C(=O)O)c2c1", + "Cc1nc2c(C(=O)O)cccc2[nH]1", + "Cc1cc(C(=O)O)c2[nH]ncc2c1", + "Cn1cnc2cccc(C(=O)O)c21", + "Cc1ccc2[nH]nc(C(=O)O)c2c1", + "Cc1ccn2cc(C(=O)O)nc2c1", + "Cc1nc(=O)c2cccc(O)c2[nH]1", + "Nc1nc2ccc(CC(=O)O)cc2s1", + "O=C(O)c1ccc(Cn2cccn2)s1", + "O=C(O)c1cc(Cn2cccn2)cs1", + "Cc1nc(-c2c[nH]cc2C(=O)O)cs1", + "O=C(O)c1c(C2CC2)nc2sccn12", + "O=C(O)CNc1nc2ccccc2s1", + "Cc1nc(-c2c[nH]c(C(=O)O)c2)cs1", + "Cc1ncsc1-c1c[nH]cc1C(=O)O", + "COc1ccn2ccnc2c1C(=O)O", + "Cn1c(=O)[nH]c2ccc(C(=O)O)cc21", + "O=C(O)Cn1c(=O)[nH]c2ccccc21", + "COc1ccc2c(C(=O)O)cnn2c1", + "O=C(O)Cc1ccc2[nH]c(=O)[nH]c2c1", + "O=C(O)c1ccc(Cn2cccn2)o1", + "Cn1c(=O)[nH]c2cc(C(=O)O)ccc21", + "Cn1ncc2c(O)cc(C(=O)O)cc21", + "COc1cccc2c(C(=O)O)cnn12", + "Cn1cc(-c2ccc(C(=O)O)o2)cn1", + "O=C(O)Cn1[nH]c2ccccc2c1=O", + "COc1ccn2c(C(=O)O)cnc2c1", + "Cn1cc(-c2ccoc2C(=O)O)cn1", + "Cn1ncc2cc(C(=O)O)cc(O)c21", + "Cc1sc2ncc(C(=O)O)c(=O)n2c1C", + "O=C(O)CCn1cnc2ccsc2c1=O", + "Cc1oc2ncn(C)c(=O)c2c1C(=O)O", + "NC(=O)c1sc(-c2ccsc2)cc1N", + "Cc1nn(-c2cccnc2)nc1C(=O)O", + "O=C(O)c1cn(-c2nc(C3CC3)ns2)cn1", + "CC(=O)C(=O)c1ccccc1", + "O=C(O)CCC(=O)Nc1ccc(Br)cn1", + "Clc1cccc(Cl)c1NC1=NCCN1", + "NC(N)=NC(=O)Cc1c(Cl)cccc1Cl", + "NC(Cc1c(F)cccc1Cl)C(=O)O", + "O=C(O)CNC(=O)Nc1cccc(Cl)c1", + "N[C@@H]1C[C@H]1c1ccc(F)c(F)c1", + "N[C@H](CC(=O)O)c1c(F)cccc1F", + "CNC(C(=O)O)c1ccc(F)cc1F", + "N[C@H](CC(=O)O)c1ccc(F)cc1F", + "CNC(C(=O)O)c1cc(F)ccc1F", + "CC(N)(C(=O)O)c1cc(F)ccc1F", + "O=C(O)C1CCCn2cc(C(F)(F)F)nc21", + "O=C(O)Cn1nc(C(F)(F)F)c2c1CCC2", + "O=C(O)c1c(C(F)(F)F)nc2n1CCCC2", + "O=C(O)CNC(=O)Nc1ccccc1F", + "Cc1nc2ccnn2c(C)c1C(=O)O", + "Cc1cc(C)n2nc(C(=O)O)cc2n1", + "Cc1cc(C(=O)O)n2nc(C)cc2n1", + "Cn1cccc1-c1cc(C(=O)O)[nH]n1", + "CCn1nnc2cc(C(=O)O)ccc21", + "Cc1cnc2c(cnn2CC(=O)O)c1", + "Cc1cc(C(=O)O)c2cnn(C)c2n1", + "Cc1cnc2nn(CC(=O)O)cc2c1", + "Cc1cc2ncc(C(=O)O)c(C)n2n1", + "Cc1nn(C)c2ncc(C(=O)O)cc12", + "Cc1cc(C)n2ncc(C(=O)O)c2n1", + "Cc1nn(CC(=O)O)c2ncccc12", + "Cn1cc(-c2c[nH]cc2C(=O)O)cn1", + "Cc1nn(C)c2nc(C(=O)O)ccc12", + "Cn1ccc(-c2cc(C(=O)O)[nH]n2)c1", + "COC(=O)Nc1nc2ccccc2[nH]1", + "Cc1nc(-c2cnn(C)c2)sc1C(=O)O", + "CCc1csc(-n2cc(C(=O)O)cn2)n1", + "C[C@H](Nc1ncnc2sccc12)C(=O)O", + "O=C(O)CCn1nc2ccccn2c1=O", + "[N-]=[N+]=N[C@]1(CO)O[C@@H]2[C@@H](Oc3nc(=O)ccn32)[C@@H]1O", + "Cc1cc(C)n2nc(SCC#N)nc2n1", + "NC(=O)/C=C/c1ccccc1", + "O=C(O)c1cncc(C2CC2)c1", + "O=C(O)c1ccc2c(c1)CNC2", + "O=C(O)C1Cc2cccnc2C1", + "O=C(O)C1CNc2ccccc21", + "O=C(O)c1cccc2c1NCC2", + "O=C(O)C1Cc2ccncc2C1", + "O=C(O)c1cc2c([nH]c1=O)CCC2", + "O=C(O)CNC(=O)c1ccccc1", + "O=C(O)c1cc(C2CC2)[nH]c(=O)c1", + "CC(=O)Nc1cccc(C(=O)O)c1", + "O=C(O)c1ccc(=O)n(C2CC2)c1", + "CNC(=O)c1cccc(C(=O)O)c1", + "O=C(O)c1cc2c(cn1)OCCC2", + "O=C(O)c1c(O)cc(=O)n2c1CCC2", + "O=C(O)c1cnc2c(c1)CCS(=O)(=O)C2", + "Cc1nn(C(=O)c2nn(C)cc2Cl)c(C)c1Br", + "CSc1nc(=O)c(-c2ccccc2N)n[nH]1", + "O=C(c1ccc(Br)cn1)N1CC(CO)C1", + "FC(F)(F)c1ccc(N2CCNCC2)nc1Cl", + "Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F", + "O=C(O)c1cc2c(s1)CN(C1CC1)C2", + "O=C(O)c1sc(C2CC2)nc1C1CC1", + "O=C(O)C1C2CCC1(c1cscn1)C2", + "Cc1nnc(N2CC(Cn3cc(Br)cn3)C2)s1", + "O=C(CCCl)NCc1ccccc1", + "COC(=O)c1c[nH]c2c(c1=O)CNCC2", + "CC(C)C(=O)Nc1cc(C(=O)O)ccn1", + "O=C(O)c1ccc(OC2CCCC2)nn1", + "CN(C)C(=O)Nc1cccc(C(=O)O)c1", + "Cc1nc(C(=O)N(C)C)ccc1C(=O)O", + "Cc1cccc(NC(=O)NCC(=O)O)c1", + "O=C(O)Cn1ncc2c(c1=O)CCCC2", + "Nc1ccccc1C(=O)C[C@H](N)C(=O)O", + "Nc1ccccc1C(=O)C[C@@H](N)C(=O)O", + "Nc1ccccc1C(=O)CC(N)C(=O)O", + "N#C[C@H]1[C@H](O)[C@@H](CO)O[C@H]1n1ccc(N)nc1=O", + "O=c1nc[nH]c2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1", + "OC[C@H]1O[C@@H](n2cnc3cncnc32)[C@H](O)[C@@H]1O", + "C[C@]1(Cn2ccnn2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O", + "CN1c2cc(O)c(N=NC(N)=O)cc2CC1S(=O)(=O)O", + "COC(=O)c1nc(NC(=O)OC(C)(C)C)sc1Br", + "C/C(=C\\CNc1ncnc2nc[nH]c12)CO", + "O=C(Nc1nc(C2CC2)ns1)NC1CCNC1=O", + "COCCS(=O)(=O)NC(=O)C(C)n1ccc(C(F)(F)F)n1", + "Cn1ncc(I)c1C(=O)NC1CCCC1", + "Cc1nc(N2CCOCC2)sc1CC(=O)O", + "CC(C)(C)C(=O)Nc1nc(CC(=O)O)cs1", + "CN(C)CCc1ccc(O)cc1", + "CC(C)COc1ccccc1N", + "O=C(O)C1CCCN(C(=O)C2CC2)C1", + "O=C(O)C1CC(=O)N(C2CCCC2)C1", + "O=C(O)C1CCN(C(=O)C2CC2)CC1", + "CC(C)(C)c1cnc(CCC(=O)O)o1", + "O=C1CC(C(=O)O)C2CCCCC2N1", + "Cc1nc(C(C)(C)C)oc1CC(=O)O", + "O=C1CCCCC2(C(=O)O)CCCN12", + "N[C@]12CC[C@H]1CN(C(=O)NCCC(F)(F)F)C2", + "CC(=O)N[C@@H](CSSC[C@H](NC(C)=O)C(=O)O)C(=O)O", + "Nc1nc(=O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(N)[nH]1", + "CN=C(NC#N)NCCSCc1csc(N=C(N)N)n1", + "CCn1cc(S(=O)(=O)N(C)[C@@H](C)C(=O)O)nc1C", + "O=C(O)C1CCC2CCCCC2N1", + "O=C(O)C1CN(C2CCCCC2)C1", + "Cc1cc(S(=O)(=O)N(CCO)CCO)sc1C", + "O=C(O)[C@@H]1CC[C@H](NS(=O)(=O)N2CCCC2)C1", + "O=C(NC1CCCS(=O)(=O)C1)N1CCOCC1", + "CC1CCC(C(C)C)C(N)C1", + "OCC(CO)N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O", + "CC[C@@H](CO)NCCN[C@@H](CC)CO", + "O=C(O)c1cc(=O)c2ccc(Cl)cc2o1", + "O=C(O)c1cc(F)cc2ccncc12", + "O=C(O)c1cc(F)cc2cccnc12", + "O=C(O)c1cnc2c(F)cccc2c1", + "O=C(O)c1c(F)ccc2ccncc12", + "O=C(O)c1ccc(F)c2ccncc12", + "O=C(O)c1cnc2ccc(F)cc2c1", + "O=C(O)c1cnc(-c2ccccc2F)s1", + "O=C(Nc1ccn[nH]1)c1c(F)cccc1F", + "Clc1ccccc1Cn1cc(I)cn1", + "O=C(O)CCc1nc2cc(Cl)ccc2s1", + "Cc1ccc2oc(=O)ccc2c1", + "Nc1nnc(CSCc2ccc(Cl)cc2Cl)s1", + "COc1cc(S(=O)(=O)Nc2nccs2)ccc1Cl", + "c1coc(CNc2ncnc3nc[nH]c23)c1", + "CCn1ncc(Br)c1C(=O)Nc1ccc(Cl)cn1", + "Cc1c(Br)c(C(=O)Nc2cccnc2Cl)nn1C", + "OC(Cn1ccnc1)c1ccc(Cl)cc1Cl", + "CNc1cc(-c2cccc(Cl)c2Cl)nc(N)n1", + "Cc1nc(N)nc(N)c1-c1ccc(Cl)c(Cl)c1", + "CCc1nc(C(=O)O)nn1-c1ccccc1Cl", + "CCc1c(C(=O)O)nnn1-c1cccc(Cl)c1", + "Cc1c(CC(=O)O)nnn1-c1cccc(Cl)c1", + "Cc1cc(C)n(-c2ccc(Cl)c(C(=O)O)n2)n1", + "CC1=NC(C)C(=O)Nc2cc(Br)ccc21", + "CC(O)C(=O)N/N=C/c1cc2c(cc1Br)OCO2", + "Cc1nnc(N2CC(NC(=O)c3ccc(Br)o3)C2)s1", + "COc1cc(S(=O)(=O)Nc2nccs2)c(OC)cc1Cl", + "O=C(c1ccnc(OCC(F)(F)F)c1)N1CC(O)C1", + "Cc1nnc(N2CC(Nc3nccc(C(F)(F)F)n3)C2)s1", + "Cc1ccc2nc(C)ccc2c1", + "Cc1cc2ccccc2n1CC(=O)O", + "O=C(O)c1ccc(N2CC=CC2)cc1", + "O=C(O)CCn1ccc2ccccc21", + "C#Cc1ccc(C[C@H](N)C(=O)O)cc1", + "CN(CCC(=O)O)C(=O)c1cc(O)ccc1Cl", + "FC(F)(F)COc1nc(OCC(F)(F)F)nc(N2CCOCC2)n1", + "FC(F)(F)Oc1ccc(N2CCNCC2)cc1", + "CCC(C(=O)O)n1nc(C(F)(F)F)c2c1CCC2", + "Nc1ncnc2c1c(I)cn2[C@H]1C[C@H](O)[C@@H](CO)O1", + "C#CCN(C)Cc1ccccc1", + "CSCCNc1nc(-c2cccnc2)cs1", + "CC1(C)N=C(N)N=C(N)N1c1ccc(Cl)cc1", + "COC(=O)Nc1ccc(C)c(NC(=O)OC)c1", + "Nc1ncnc2c1ccn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O", + "Nc1nccc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O", + "Cn1c(=O)c2c(ncn2CC2OCCO2)n(C)c1=O", + "O=c1nc[nH]c2c([C@@H]3N[C@H](CO)[C@@H](O)[C@H]3O)c[nH]c12", + "CSCC1OC(n2cnc3c(=O)nc[nH]c32)C(O)C1O", + "Cn1cnc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1=O", + "COCC1OC(n2cnc3c(=O)nc[nH]c32)C(O)C1O", + "CSc1n[nH]c(NCc2cccc(C)c2)n1", + "C/C(=N\\NC(=S)N1CCC1)c1ccccn1", + "CC/C=C/c1c(OC)cc(=O)oc1C", + "CC(C)Cc1sc(N)nc1-c1ccc(P(=O)(O)O)o1", + "O=C(O)c1ccnc(N2CCCNCC2)c1", + "CN1CCN(c2cc(C(=O)O)ccn2)CC1", + "O=C(O)c1ccc(N2CCCNCC2)nc1", + "O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCCNCC1", + "CC(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1", + "CC(C)(C)n1nc(C(=O)O)cc1C1CC1", + "Cc1c(C(=O)O)cnn1C1CCCCC1", + "Cn1cc(C(=O)O)c(C2CCCCC2)n1", + "Cc1cc(C(=O)O)nn1C1CCCCC1", + "CC(C)c1nc2c([nH]1)CC(C(=O)O)CC2", + "CCc1c(C(=O)O)cnn1C1CCCC1", + "Cc1nn2c(S(=O)(=O)N3CCCCC3)c(C)nc2s1", + "Nc1nn(CC(=O)NC2CCCCC2)cc1Br", + "CCN1CCN(C(=O)c2nn(C)cc2Br)CC1", + "COP(=O)(OC)OC(c1ccc(Cl)cc1)P(=O)(OC)OC", + "CCOC(=O)c1c(S(=O)(=O)N2CCOCC2)n[nH]c1C", + "C=CCOC(=O)N1C[C@@H](SC(C)=O)C[C@H]1CO", + "CCN(c1nc(N)c(C(=O)N=C(N)N)nc1Cl)C(C)C", + "O=C(O)C1CCN(C(=O)N2CCCC2)CC1", + "O=C(O)C1CCCN(C(=O)N2CCCC2)C1", + "C=CCSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O", + "CCC(=O)N1CCC(NS(=O)(=O)c2ccnn2C)C1", + "Cc1cc(CS(=O)(=O)N2CCN(S(C)(=O)=O)[C@@H](C)C2)on1", + "O=C(O)c1cc(-c2ccccc2Cl)ncn1", + "O=C(O)c1cnc(-c2ccccc2Cl)nc1", + "Cc1nnc2sc(COc3ccc(Cl)cc3Cl)nn12", + "O=C(O)Cc1csc(-c2ccccc2Cl)n1", + "O=C(O)Cc1csc(-c2cccc(Cl)c2)n1", + "Cc1oc(-c2ccc(Cl)cc2)nc1C(=O)O", + "O=C(O)Cc1coc(-c2ccc(Cl)cc2)n1", + "Cn1cc(C(=O)O)c(=O)c2cc(Cl)ccc21", + "Cc1cc(I)ccc1-n1[nH]c(C(F)(F)F)cc1=O", + "O=C(O)c1cnnc(-c2ccccc2)c1", + "O=C(O)Cc1cc(=O)n(-c2ccc(F)cc2)[nH]1", + "Cc1c(C(=O)O)cnc2ccccc12", + "Cc1ccc2cccc(C(=O)O)c2n1", + "Cc1nc2ccccc2cc1C(=O)O", + "O=C(O)Cc1cnc2ccccc2c1", + "O=C(O)Cc1cncc2ccccc12", + "Cc1ccnc2ccc(C(=O)O)cc12", + "O=C(O)Cc1ccc2cnccc2c1", + "Cc1cc(C(=O)O)nc2ccccc12", + "Cc1cc(C(=O)O)c2ccccc2n1", + "Cc1cc2cccc(C(=O)O)c2cn1", + "O=C(O)c1[nH]ccc1-c1ccccc1", + "O=C(O)Cc1cccc2cccnc12", + "Cc1ccc2nc(C(=O)O)ccc2c1", + "Cc1ccc(C(=O)O)c2cccnc12", + "O=C(O)c1c[nH]cc1-c1ccccc1", + "Cc1ccc2cc(C(=O)O)ccc2n1", + "O=S(=O)(NCc1ccncc1)c1cc(Cl)ccc1Cl", + "Cc1cc(Cl)c(Sc2ccncc2S(N)(=O)=O)c(Cl)c1", + "C[C@@H](NC(=O)c1ccn2cc(C(F)(F)F)nc2c1)C(=O)O", + "O=C1OCCN1c1nnc(SCc2ccc(F)cc2)s1", + "Cc1nc2ccc(NC(=O)c3cncnc3)cn2n1", + "Nc1nc(N)c2nc(-c3cccc(O)c3)cnc2n1", + "CCOC(=O)c1cc2ccccc2oc1=O", + "CCOC(=O)c1cnc2ccc(OC)nc2c1Br", + "NNC(=O)c1ccc(COc2ccccc2Br)o1", + "CC(Cn1cnc2ccc(Br)cc2c1=O)C(=O)O", + "C/C(=N\\NC(=O)c1ccc(Br)o1)c1ccc(C)o1", + "O=C(NCCNC(=O)c1cccs1)c1ccc(Br)o1", + "O=C(Nc1nccs1)C1C2CC3C(OC(=O)C31)C2Br", + "O=C(c1ccc(Br)o1)N1CCC(Oc2nccs2)C1", + "Cn1ccnc1SCC(=O)Nc1cc(Cl)cc(Cl)c1", + "Cn1ccnc1SCC(=O)Nc1cc(Cl)ccc1Cl", + "CSc1nc(=O)c(-c2cc(Cl)ccc2NC(C)=O)n[nH]1", + "Cc1cc(C)n(-c2ccc(C(=O)O)cc2F)n1", + "Cc1nn(-c2ccc(F)cc2)c(C)c1C(=O)O", + "O=S(=O)(Cc1ccc(F)cc1)Nc1cccnc1", + "Clc1cnccc1N1CC(Cn2cc(Br)cn2)C1", + "CCC(=O)NCc1cn(-c2ccc(Br)cc2Cl)nn1", + "CC(=O)NC1=NN(C(C)=O)C(c2ccc(Br)cc2)S1", + "CCc1nnc(SCC(=O)Nc2cccc(Br)c2)o1", + "CCC(CC#N)NC(=O)c1nnc2ccc(Br)cn12", + "Cc1nn(C)c(C(=O)N/N=C/c2cccnc2)c1Br", + "C/C(=N\\NC(=O)c1nn(C)cc1Br)c1ccncc1", + "O=C(c1cnccn1)N1CC(Cn2cc(Br)cn2)C1", + "Cn1ncc(-c2nc3cc(Cl)ccc3n2C)c1N", + "O=C(O)C1CC(=O)N(Cc2ccc(Cl)cc2)C1", + "O=C(O)C1CC(=O)N(Cc2ccccc2Cl)C1", + "CN1C(=O)CC(C(=O)O)C1c1cccc(Cl)c1", + "Cc1ccc(Cl)cc1N1CC(C(=O)O)CC1=O", + "CC(=O)NC(C)(C(=O)O)c1cccc(C(F)(F)F)c1", + "O=C(O)c1cc(C(F)(F)F)ccc1N1CCOCC1", + "O=C(O)C1CC(O)CN1C(=O)c1ccc(F)cc1", + "CSc1nc(O)c(Cc2ccccc2)c(=O)[nH]1", + "CSc1ccc(C(=O)c2[nH]c(=O)[nH]c2C)cc1", + "Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1", + "O=C(NC1CCCC1)c1cc(I)ccc1Cl", + "CC(C)n1cnc(S(=O)(=O)Nc2ccc(F)c(F)c2)c1", + "CC1CN(c2ncccc2C(F)(F)F)CC1C(=O)O", + "O=C(O)C1CCCN(c2ncccc2C(F)(F)F)C1", + "O=C(O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1", + "CCCn1nnc(NC(=S)NC(=O)c2ccc(F)cc2)n1", + "O=C(c1cscn1)N1CCN(c2ncccn2)CC1", + "Cc1ccc2[nH]c(C)c(CC(=O)O)c2c1", + "Cn1cc(CCC(=O)O)c2ccccc21", + "Cc1ccc2c(ccn2CCC(=O)O)c1", + "CC(C(=O)O)c1cn(C)c2ccccc12", + "Cc1ccc2c(CCC(=O)O)c[nH]c2c1", + "Cc1cccc2[nH]cc(CCC(=O)O)c12", + "CCc1cccc2c(CC(=O)O)c[nH]c12", + "Cc1cccc2c(CCC(=O)O)c[nH]c12", + "CC1=Nc2cccc(C(=O)O)c2C1(C)C", + "CCn1cc(CC(=O)O)c2ccccc21", + "CC(O)(CN1Cc2ccccc2C1=O)C(=O)O", + "COc1ccc(N2CC(C(=O)O)CC2=O)cc1", + "COc1cc(OC)c2cc(C(=O)O)n(C)c2c1", + "O=C(O)c1cccc(NC(=O)C2CCCO2)c1", + "COc1ccccc1N1CC(C(=O)O)CC1=O", + "COC(=O)CC1CC(c2ccc(O)cc2)=NO1", + "CCS(=O)(=O)N1CCN=C1SCc1c(F)cccc1Cl", + "CS(=O)(=O)CCC(N)c1nc(-c2ccc(Cl)cc2)no1", + "Cc1ccc(C(=O)NCC(C)(O)C(=O)O)cc1Cl", + "Nc1ncc2c(n1)CCN(C(=O)[C@H]1C[C@@H]1C(F)F)C2", + "Cc1nsc(N2CCN(c3nc(C(F)F)cc(=O)[nH]3)CC2)n1", + "CC(C)C(C(=O)O)n1cnc2ccccc21", + "CN(C)Cc1c[nH]c2ccc(C(=O)O)cc12", + "CN(C)Cc1c[nH]c2cc(C(=O)O)ccc12", + "CC(C)(Cc1nc2ccccc2[nH]1)C(=O)O", + "CN[C@@H](Cc1c[nH]c2ccccc12)C(=O)O", + "CC(=O)NCCc1c[nH]c2ccc(O)cc12", + "Cn1cc(C[C@H](N)C(=O)O)c2ccccc21", + "O=CN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2", + "O=C(O)C1CCCCN1C(=O)c1cccnc1", + "CC1Nc2ccc(C(=O)O)cc2NC(=O)C1C", + "O=C(O)C1CCN(C(=O)c2cccnc2)CC1", + "O=C(O)C1CCCN(C(=O)c2ccccn2)C1", + "CCN1C(=O)C[C@H](C(=O)O)[C@H]1c1cccnc1", + "Cc1nc2onc(C)c2c(C)c1CCC(=O)O", + "O=C(O)C1CCCN(C(=O)c2ccncc2)C1", + "O=C(O)CNC(=O)N1CCc2ccccc2C1", + "CC1(NC(=O)c2cccc(C(=O)O)n2)CCC1", + "O=C(O)C1CCN(C(=O)c2ccccn2)CC1", + "CC(C)(C)Cc1noc2ncc(C(=O)O)cc12", + "O=C(O)CN1CCC(c2ccccc2)NC1=O", + "O=C(O)C1CCCN1C(=O)Nc1ccccc1", + "COc1ccc2[nH]cc(CC(N)C(=O)O)c2c1", + "COc1cccc2sc(OC3CN(S(C)(=O)=O)C3)nc12", + "Cn1nncc1NS(=O)(=O)c1ccc2c(c1)CCCO2", + "O=S(=O)(NCc1cn(-c2ccc(O)cc2)nn1)C1CC1", + "COc1ccc(Cl)cc1NC(=O)[C@@H]1CCCN1", + "O=C(O)Cn1cc(NC(=O)C2CCC(F)(F)CC2)cn1", + "Cn1c(=O)cc(N2CC[C@H](NC(=O)OCC(F)(F)F)C2)[nH]c1=O", + "CCc1ncnc(NCc2sc(C)nc2C)c1F", + "CN(c1cnccn1)S(=O)(=O)c1cnn(C2CCC2)c1", + "CC1CN(C(=O)c2nccnc2C(N)=O)CC(=O)N1C", + "O=C(Cc1ccn[nH]1)N1CCC(c2n[nH]c(=O)o2)CC1", + "O=C(NCc1nc(=O)[nH][nH]1)c1coc(C2CCCC2)n1", + "C=C1[C@H](CO)[C@@H](O)C[C@@H]1n1cnc2c(=O)nc(N)[nH]c21", + "COC1(c2ccc(C(=O)O)cn2)CCOCC1", + "Cc1ccoc1C(=O)NC1CCC(C(=O)O)C1", + "Cc1ccc(C(=O)N2CCC(C)(C(=O)O)C2)o1", + "Cc1occc1C(=O)NC1(C(=O)O)CCCC1", + "CCOc1cc(NC(C)=O)ccc1C(=O)OC", + "COc1ccc(CC(NC(C)=O)C(=O)O)cc1", + "C[C@H](O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O", + "Cn1cc(Br)c(C(=O)N2CCOC3(CCOC3)C2)n1", + "CCOC(=O)N1CCCC(Oc2ncc(Br)cn2)C1", + "Brc1sc(CNCC2CCOC2)c2c1OCCO2", + "CCN(C)C(=O)CS(=O)(=O)Cc1ccc(Br)cc1", + "OCC(O)Cn1cnc(Cl)c2nc(N3CCOCC3)nc1-2", + "NCC1CC(=O)N(Cc2ccccc2)C1", + "CN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2", + "Cc1nn(C)c(C)c1C(=O)NC1CCC(=O)NC1=O", + "CCc1nnc(NC(=O)N(C)C(C)c2cccs2)s1", + "CC(C)C(NC(=O)c1csc(C2CC2)n1)c1nn[nH]n1", + "Cc1cc(C)nc(N2CCC(C(=O)O)CC2)n1", + "COCCc1nsc(N[C@@H](C)CNC(=O)c2ccsn2)n1", + "Brc1cnn(CC2CN(CC3COCCO3)C2)c1", + "CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(Br)[nH]1", + "CCNc1ncc(S(=O)(=O)N(C)CCOC)cc1C(F)(F)F", + "Cc1c(S(=O)(=O)N2CCCC(O)(C(F)(F)F)CC2)cnn1C", + "CC1CC(C)CN(C(=O)c2nn(C)cc2I)C1", + "Cc1nsc(N2CCOC(C(=O)N3CCSCC3)C2)n1", + "CCC(NC(=O)N1CCS(=O)(=O)CC1)c1nc(C)cs1", + "COc1nn(C)cc1C(=O)NCC1(O)CSCCSC1", + "O=C(CC1(O)CCCCC1)NCCc1nc(=O)o[nH]1", + "CO[C@H]1C[C@@H](C(N)=O)N(C(=O)C2CC(=O)N(C)C2)C1", + "O=C(NCC1CCN(CC(F)(F)F)C1)N1CCS(=O)(=O)CC1", + "CC1(C)COC(=O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O", + "CC1(C(=O)N2CCC(CS(C)(=O)=O)CC2)COC1", + "O=C(NS(=O)(=O)CC1CCCCO1)C1CCCC1", + "CO[C@@H]1CCN(C(=O)C(C)(C)S(=O)(=O)C2CC2)C1", + "CS/C=C/C(=O)NCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O", + "CCC(C)OC(=O)N1CCCCC1CCO", + "CC1(CNC(=O)OC(C)(C)C)CCNCC1", + "O=C(Nc1ccc(Cl)nc1)c1ccc(F)c(F)c1", + "O=C(Nc1ccccn1)c1cc(Br)ccc1Cl", + "O=C1CSC(c2ccc(Cl)cc2Cl)N1c1nccs1", + "CCOc1c(Br)ccc2c1sc1nc[nH]c(=O)c12", + "O=C(Nc1cccnc1)Nc1cc(Cl)ccc1Cl", + "O=C(Cn1nnnc1-c1ccc(Cl)cc1)Nc1nccs1", + "O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1ccc(O)cc1", + "Cc1ccsc1C(=O)N/N=C/c1c(Cl)cccc1Cl", + "C/C(=N\\NC(=O)c1cccs1)c1cc(Cl)ccc1Cl", + "O=C(Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1)C1CC1", + "O=C(Nc1cnccc1C(=O)O)c1ccccc1", + "O=C(O)c1ccc(NC(=O)c2ccccn2)cc1", + "Cn1cc(C(=O)O)c(-c2coc3ccccc23)n1", + "O=C(O)c1ccccc1C(=O)Nc1ccccn1", + "O=C(O)c1oc2ccccc2c1Cn1cccn1", + "O=C(O)c1cccc(NC(=O)c2cccnc2)c1", + "S=C(Nc1ccccc1)Nc1ccccc1Br", + "Cc1c(Cl)c(C(=O)Nc2ccc(C(F)(F)F)cc2)nn1C", + "OC(CNc1ncc(Cl)cn1)(c1ccccc1)C(F)(F)F", + "Clc1cnc(NC2CN(c3ncnc4ccsc34)C2)nc1", + "Cc1csc(SCC(=O)Nc2nc3ccccc3s2)n1", + "CCn1c(Sc2ncc(C#N)c(N)n2)nnc1-c1ccco1", + "COC(=O)C1=C(C)NC(=O)NC1c1c(Cl)cccc1Cl", + "Cc1nn(C)cc1/C=N/NC(=O)c1cc(Cl)ccc1Cl", + "O=C1CSC(N2CCN(c3ccc(Cl)c(Cl)c3)CC2)=N1", + "Cc1nn(Cc2ccccc2Cl)c(C)c1C(=O)O", + "Cc1nn(Cc2ccc(Cl)cc2)c(C)c1C(=O)O", + "CN(C(C(=O)O)c1c(F)cccc1F)S(=O)(=O)c1cn(C)cn1", + "O=C(O)C1CN(S(=O)(=O)c2c[nH]c3ncccc23)CCC1(F)F", + "Cn1cc(CC(NS(=O)(=O)c2ccc(F)cc2F)C(=O)O)cn1", + "COc1coc(C(=O)Nc2nnc(C3CCCO3)s2)cc1=O", + "O=C(O)CCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1", + "Cc1nc(CSc2ncnc3sc(C)c(C)c23)cs1", + "CC(=O)Nc1nnc(CC(=O)N/N=C/c2ccccc2)s1", + "CCC(C)NC(=O)NC1(C(F)(F)F)Oc2ccc(Cl)cc2O1", + "O=C(O)CC1C(=O)NCCN1Cc1ccc(F)cc1Cl", + "O=C(O)CC1C(=O)NCCN1Cc1c(F)cccc1Cl", + "Clc1ccc(-c2noc(C3CCNCC3)n2)cc1", + "Cn1nc(C(=O)N2CC(Cn3cc(Cl)cn3)C2)ccc1=O", + "CCn1c(CNc2ccc(Cl)cc2)nnc1SCC#N", + "O=C1CCC2CN(C(=O)c3coc(C(F)(F)F)n3)CCC2N1", + "O=C(O)CC1CCCN1S(=O)(=O)c1cccc(C(F)(F)F)c1", + "O=C(O)C1CCCN1Cc1nc2c(F)cccc2[nH]1", + "COc1ccc(F)cc1S(=O)(=O)NCCn1ncccc1=O", + "COc1ncc(NS(=O)(=O)Cc2ccccc2F)c(OC)n1", + "CSc1nc(=O)c(Cc2ccccc2)c(C)[nH]1", + "NC(=O)NC(=O)CSc1ncnc2sc3c(c12)CCCC3", + "COc1cccc(NC(=O)CSc2nc(=O)cc(N)[nH]2)c1", + "CNC(=O)NC(=O)CSc1nnc(Cc2ccccc2)o1", + "O=S(=O)(c1ccc2c(c1)CCO2)N1CC(n2nccn2)C1", + "O=C(NCCNS(=O)(=O)c1ccccc1)c1cnccn1", + "Cc1cc(S(=O)(=O)Nc2cnn(CC(N)=O)c2)ccc1C(=O)O", + "Cc1ccc(C(=O)NC(=S)N2CCCC2)cc1Br", + "C#CCN(C)CCCOc1ccc(Cl)cc1Cl", + "CC(C)N1C(=O)CC(NC(=O)Nc2cncc(Cl)c2)C1=O", + "COCCc1nc(CNc2ccc(Cl)cc2C(N)=O)no1", + "COCCOc1ccc(CNc2cn[nH]c(=O)c2Cl)cn1", + "COc1ccnc(N2CCN(c3ncc(Cl)cn3)CC2)n1", + "O=C(Cn1cccc(C(F)(F)F)c1=O)NCC1CCCO1", + "COC1CCN(C(=O)c2cc(C(F)(F)F)c[nH]c2=O)CC1", + "CSc1nccc(N2CCN(c3ncncc3F)CC2)n1", + "CNC(=O)CSc1nc2sc3c(c2c(=O)[nH]1)CCCC3", + "CCOC(=O)C(Cc1ccccc1)Sc1nnc(N)s1", + "CSc1ncc(C)c(Nc2ccc(S(C)(=O)=O)cc2)n1", + "O=S(=O)(NC1CCN(c2nccs2)C1)c1ccccc1", + "CCOCc1nnc(NC(=O)CSc2ccccc2)s1", + "COCc1nnc(NC(=O)CSc2ccc(C)cc2)s1", + "Cc1noc(CCNC(=O)c2c(-n3cnnn3)sc(C)c2C)n1", + "O=C(NCC1(O)CCOCC1)c1cccc(Br)c1", + "Cc1ccc(OCC(=O)N2CCOCC2)c(Br)c1", + "Cc1nsc(N2C3CCC2CC(n2cc(Cl)cn2)C3)n1", + "O=C1Nc2ccccc2CC12CCNCC2", + "c1ccc(C2CC2)c(OCC2=NCCN2)c1", + "Cc1ccc2c(c1)NC(=O)C21CCNCC1", + "Cc1ccc2c(c1)C1(CCNCC1)C(=O)N2", + "COc1ccc2c3c([nH]c2c1)C(C)NCC3", + "O=C(O)c1csc(CCNC(=O)C2CC=CCC2)n1", + "O=C(O)C1CC2CCCCC2N1C(=O)c1cscn1", + "CSc1nc(SC)c2c3c(sc2n1)COC(C)(C)C3", + "O=c1[nH]nc(CNc2nc(C3CC3)nc3c2CCC3)[nH]1", + "Cc1cc(CN(C)c2c(C)c(C)nc3ncnn23)no1", + "C[C@H]1C[C@]2(C(=O)Nc3nn[nH]c3-c3ccnn3C)C[C@H]12", + "O=C1CCCN1C1CCN(c2ncnc3nc[nH]c23)C1", + "CC(OCC1CC1)C(=O)Nc1ncnn1-c1ncccn1", + "CNC(=O)NC(=O)CSc1c2c(nc3ncnn13)CCCC2", + "CNC(=O)NC(=O)CSc1nnc(-c2ccc(C)cc2)n1N", + "CCOCC(=O)N1CCC(Oc2ncccc2Br)C1", + "COc1cc(CNC2CC2)cc(Br)c1OCC(N)=O", + "O=C(Nc1nnc(CC(F)(F)F)s1)N1CCCC1C1CCCO1", + "CN(C)CC(=O)N1CCN(C(=O)c2csc(C(F)(F)F)n2)CC1", + "CCc1nn(C)cc1NC(=O)NCc1cc(C(F)(F)F)nn1C", + "O=C(NCC1COCCO1)c1cc(=O)[nH]c(C2CC2)n1", + "O=C(NCCC(=O)N1CCOCC1)c1ncccc1O", + "O=C(CCn1[nH]c(=O)ccc1=O)N1CC[C@H]2C[C@@]2(O)C1", + "C[C@H]1CN(C(=O)c2cnc3[nH]c(=O)[nH]c3c2)CCN1S(C)(=O)=O", + "CCCCOC(=O)Nc1ccc(S(=O)(=O)Nn2cnnc2)cc1", + "O=C(O)C(c1ccccc1)C1CCNCC1", + "O=C(O)c1cccc(CN2CCCCC2)c1", + "Cc1ccc(C2(C(=O)O)CCNCC2)cc1", + "Cc1cccc(C2(C(=O)O)CCNCC2)c1", + "CC(CC(=O)O)N1CCCc2ccccc21", + "O=C(O)c1ccc(CN2CCCCC2)cc1", + "CN1CCC(c2ccccc2)CC1C(=O)O", + "CC1(C)CCC(N)(C(=O)O)c2ccccc21", + "CC(C)C1CC(N)(C(=O)O)c2ccccc21", + "CN1CCC[C@H]1COC(=O)c1ccccc1", + "C=C(C)CNc1ccc(C(C)C(=O)O)cc1", + "COC(=O)c1cccc(C2CCNCC2)c1", + "COC(=O)c1ccc(C2CCNCC2)cc1", + "COc1ccc(C(=O)C2CCNCC2)cc1", + "CCOCC1CCN(C(=O)Nc2ccncc2Br)C1", + "Cn1cccc(C(=O)NCC2(O)CSCCSC2)c1=O", + "CC(C)C(=O)N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1", + "COCC(C)(CC(=O)O)NC(=O)c1ccc(=O)n(C)c1", + "NC(=O)NC(=O)CCN1CCN(C(=O)c2ccsc2)CC1", + "CCC(C)NC(=O)Cn1ncc2c(c1=O)N(C)C(=O)CS2", + "O=C(NC1CCOCC1)N1CCN(c2nccs2)C(=O)C1", + "O=S(=O)(NCCn1cc(-c2ccoc2)cn1)N1CCCC1", + "Cc1ccc(N2CC(N(C)S(=O)(=O)c3nccn3C)C2)nn1", + "Cc1nn(C)c(C)c1S(=O)(=O)NC1CN(c2cnccn2)C1", + "Cc1nccn1-c1ccc(N2CCN(S(C)(=O)=O)CC2)nn1", + "CC(=O)Nc1nnc(CCCCCc2nnc(NC(C)=O)s2)s1", + "CSc1ncc(Br)c(N2CCN(C3CCC3)CC2)n1", + "CN(c1ncc(Cl)cn1)C1CCN(S(=O)(=O)C2CC2)CC1", + "Cc1cc(NC(=O)N2CCCC(O)(C(F)(F)F)CC2)n(C)n1", + "CC1(C)CC(NC(=O)Nc2ccn(CC(F)(F)F)n2)CCO1", + "CC1(C)CC(NC(=O)Nc2cnn(CC(F)(F)F)c2)CCO1", + "CC(C)(C)OC(=O)NCc1nnc2n1CC(C(F)(F)F)CC2", + "CC(NC(=O)c1cnc(NC2CC2)s1)C1CCOC1", + "CNC(=O)c1cccc(NC(=O)[C@H](N)CCSC)c1", + "N[C@@H]1c2ccccc2C[C@H]1NS(=O)(=O)N1CCCC1", + "CC(C)C(=O)Nc1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1", + "CC(C)C(=O)OC[C@H]1O[C@@H](n2ccc(NO)nc2=O)[C@H](O)[C@@H]1O", + "CN(C)c1ncnc2c1ncn2CC1CCCOC1", + "CCc1nn(C)cc1NC(=O)c1ccn(C(C)C)n1", + "Cc1cnn(CC(=O)Nc2cnn(C(C)(C)C)c2)c1", + "COC1CC(Nc2ncnc3c2cnn3C)C1(C)C", + "CCn1cnc2c(NC3CCC(O)CC3)ncnc21", + "COCc1nc2n(n1)CC(NC(=O)Nc1cnn(C)c1)CC2", + "CCOc1ccc(Oc2nc(N(C)C)nc(N(C)C)n2)nn1", + "CN(C)c1nc(CNC(=O)Nc2cccs2)nc(N(C)C)n1", + "O=C(O)CNC(=O)C12CC3CC(CC(C3)C1)C2", + "O=C(O)C1(C(=O)N2CC3CCCCC3C2)CC1", + "O=C(O)c1sccc1CN1CCCCCC1CO", + "Cc1cc(C(=O)NCC2(O)CSCCSC2)c(C)o1", + "Cc1nnc(N2CCCC(C(=O)N3CCSCC3)C2)s1", + "CCC(CC)Nc1ncnc2c1nnn2CC1CC1", + "CNCc1cn(Cc2ccn(C3CCCC3)n2)nn1", + "CN(CC1CCNCC1)c1ncnc2c1cnn2C", + "COCC1(CNc2cc(C)nc3ncnn23)CCCN1", + "CNC(=O)CN1CCN(C(=O)Nc2ccnnc2C)CC1", + "CC(=O)C(C)CCCCCC1C=CC(=O)O1", + "Cc1nn(C)c(C)c1CNc1nc(C(C)(C)C)ns1", + "CO[C@@H]([C@@H]1OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O)[C@H](O)CO", + "O=C(CCn1cncn1)N1CCN(S(=O)(=O)N2CCOCC2)CC1", + "CC(O)C(C)CCCCCC1C=CC(=O)O1", + "CC(C)n1cnc(S(=O)(=O)NC2CCCC2(C)C)c1", + "C/C=C/C=C(\\C)C(=O)NC(CO)C(C)(O)CC", + "CCC(CC)C1CC(NS(=O)(=O)c2cn(C)nn2)CCO1", + "CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1", + "CCCCNC(=O)NC(=O)CN1CCCC(O)(C(N)=O)C1", + "CC1CCN(S(=O)(=O)N2CCCN(CCO)CC2)CC1", + "O=C(Nc1cc(Cl)ccc1C(F)(F)F)c1ccncc1", + "Cc1nnc2sc(-c3cnn(-c4ccccn4)c3C(F)(F)F)nn12", + "O=C(O)c1cccnc1Nc1cccc(C(F)(F)F)c1", + "CCOC(=O)c1nc2nc(-c3cccs3)cc(C(F)(F)F)n2n1", + "Cc1ccc([N+](=O)[O-])cc1Oc1ncnc2ccsc12", + "O=C1Nc2ccc(S(=O)(=O)Nc3ncn[nH]3)c3cccc1c23", + "Cc1nn(Cc2ccc(Cl)cc2Cl)c2sc(C(=O)O)cc12", + "O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1", + "O=C(Nc1nc2ccccc2s1)Nc1ccccc1Cl", + "Cc1nnc(NC(=O)c2nn(-c3ccc(Cl)cc3)ccc2=O)s1", + "FC(F)(F)c1cccc(-n2cccc2/C=N/n2cnnc2)c1", + "Cc1cnc(NC(=O)c2c[nH]c3c(F)cccc3c2=O)s1", + "O=C(Nc1nnc(Cc2cccs2)o1)c1ccc(F)cc1", + "Cc1c(O)c(O)cc2oc3cc(O)cc(O)c3c(=O)c12", + "O=C1NC(c2cccc(Br)c2)Nc2ccccc21", + "O=C(NC1=NCCS1)c1cccc2c(Br)cccc12", + "Cc1sc2ncn(C)c(=O)c2c1-c1ccc(Br)cc1", + "Brc1ccc(SCc2cn3ccccc3n2)cc1", + "O=C(O)CNC(=O)c1ncc(-c2cccc(Cl)c2)cc1O", + "O=C(NCc1cccc(Cl)c1)c1cc2ncccn2n1", + "Cc1c(Nc2ncccc2C(=O)O)cccc1C(F)(F)F", + "CNc1cc2c(Nc3cccc(Br)c3)ncnc2cn1", + "Brc1ccccc1Nc1ncnc2c1ncn2C1CC1", + "Brc1cnc(N2CC(n3cnc4ccccc43)C2)nc1", + "Cc1cc(OC(=O)c2ccccc2Br)cc(=O)n1C", + "CCC(=O)Nc1ccc(OC(=O)c2ccc(Br)o2)cc1", + "O=C(CCc1ccco1)Nc1cc(Br)cc(C(=O)O)c1", + "O=C(NCCNC(=O)c1ccc(Cl)cc1Cl)c1cnccn1", + "O=C(Nc1ccc(Cl)cc1)c1cnn2c1NCCC2C(F)(F)F", + "Cn1nnc2cc(NC(=O)Nc3ccc(Cl)cc3)ccc21", + "FC(F)COc1ncccc1-c1noc(CCc2nccs2)n1", + "Cc1cc2ncc(NS(=O)(=O)Cc3cc(F)ccc3F)cn2n1", + "O=C(O)c1cccc(CNC(=O)c2ccccn2)c1", + "Cc1cccc(C(=O)O)c1NC(=O)c1ccncc1", + "O=C(O)C1CC1C(=O)Nc1ccc2ncccc2c1", + "O=C(O)C[C@H](C(=O)O)[C@H]1c2c(cc(O)c(O)c2O)C(=O)O[C@@H]1C(=O)O", + "O=C(NCC1(c2ccsc2)CC1)c1cncc(Br)c1", + "Cc1cc(C)nc(SCC(=O)c2ccc(Br)cc2)n1", + "O=C(CCSc1ccccn1)Nc1ccc(Br)cc1", + "COc1cnc(N(C)C(=O)Cc2c(Cl)cccc2Cl)nc1", + "O=C(C(O)c1cc(Cl)cc(Cl)c1)N1CCc2[nH]ncc2C1", + "Cc1cc(C)nc(NC(=O)COc2ccc(Cl)cc2Cl)n1", + "O=C(O)C1CC=CCC1C(=O)Nc1cc(Cl)ccc1Cl", + "FC(F)c1nc(N2CCOC(C(F)F)C2)c2ccccc2n1", + "CN1c2ccc(NC(=O)c3cncc(F)c3)cc2N(C)S1(=O)=O", + "CC(=O)N1CC(C#N)C2(C1)C(=O)Nc1ccccc12", + "O=C(O)C1CC2CCC1N2C(=O)c1ncnc2ccsc12", + "O=C(c1ccc2nccnc2c1)N1CC2CC1CS2(=O)=O", + "COc1ccccc1NS(=O)(=O)c1c[nH]c2ncccc12", + "Cc1nc(SCC2=NNC(=O)c3ccccc3O2)oc1C", + "CC1c2ccsc2CCN1c1ccc(C#N)cn1", + "Cc1ccc(-n2cc(C(=O)O)ccc2=O)cc1C", + "Cc1cc(=O)n(-c2ccccc2)c(C)c1C(=O)O", + "Cc1cccc(Cn2cccc(C(=O)O)c2=O)c1", + "Cc1cccc(Nc2cc(Cl)nc(SCC(=O)O)n2)c1C", + "Cc1csc(C(=O)N2CCC(Oc3ncc(Cl)cn3)C2)c1", + "CCC(=O)Nc1c2c(nn1-c1cccc(Cl)c1)C[S+]([O-])C2", + "O=C(Nc1ccccc1Cl)N1CCC(Oc2nccs2)C1", + "Cc1sc(NC(=O)Nc2ccc(Cl)cc2)c(C(N)=O)c1C", + "O=C(c1ccc(Cl)s1)N1CCCC(Oc2cnccn2)C1", + "Clc1ccc(-c2csc(NN=C3CCCC3)n2)cc1", + "CC(C)c1nc(NC(=O)c2cc3c(Cl)cccc3[nH]2)n[nH]1", + "CCn1cnc2c(Nc3cc(Cl)ccc3OC)ncnc21", + "O=C(NC1CN(c2ncnc3ccsc23)C1)C1CC(F)(F)C1", + "CC(=O)N1CCN(C(=O)c2cncc3[nH]c(C(F)(F)F)nc23)CC1", + "O=C(O)C1CCN(C(=O)CSc2ccc3nnc(C(F)(F)F)n3n2)CC1", + "O=C(O)CC1(NC(=O)c2cccc(C(F)(F)F)c2)CCC1", + "COC(=O)c1ccc(C(=O)N2CC(OCC(F)(F)F)C2)cc1", + "CSc1ccc(CNc2cnc3[nH]ncc3c2)cc1", + "CCn1cc(C(=O)Nc2ccc(-n3ccnn3)cc2)cn1", + "Cc1nc(-c2cccc(NC(=O)c3cnn(C)c3)c2)n[nH]1", + "OCCNc1nc(Nc2ccccc2)nc2nccnc12", + "Cc1cc(C)n(CCC(=O)Nc2cc(Cl)cc(Cl)c2)n1", + "CCn1nc(C)c(NC(=O)c2c(Cl)cccc2Cl)c1C", + "CCCc1cc(C(=O)Nc2cccc(Cl)c2Cl)n(C)n1", + "Cc1nn(CCNC(=O)c2ccccc2Cl)c(C)c1Cl", + "Cc1nc(N2CCC(C(F)(F)F)CC2)c(C#N)c(C)c1Cl", + "Cc1ccc(N2CC(N(C)c3nccc(C(F)(F)F)n3)C2)nn1", + "Cc1nc(N2CCN(c3cnccn3)CC2)cc(C(F)(F)F)n1", + "Cc1nc(N(C)C2CN(c3cnccn3)C2)cc(C(F)(F)F)n1", + "C[C@@H]1C(=O)N(c2ccc3c(c2)NC(=O)CC3)C(=O)N1C", + "O=C(O)C1CCCN1C(=O)Cc1[nH]nc2ccccc12", + "O=C(c1ccccc1)N1CCC(c2n[nH]c(=O)o2)CC1", + "O=C(O)CCCCNC(=O)c1ccc2nccnc2c1", + "Cn1nccc1C(=O)NCC(C(=O)O)c1ccccc1", + "COC(=O)c1[nH]ncc1NC(=O)[C@H](C)c1ccccc1", + "O=C1CCC(NC(=O)C2CCc3cccnc32)C(=O)N1", + "COC(=O)c1n[nH]c2ccc(C(=O)N3CCCC3)cc12", + "Cn1nc(C(=O)N2CCC(C(=O)O)C2)c2ccccc21", + "CN1C(=O)CCC(N2Cc3c(N)cccc3C2=O)C1=O", + "COc1c(C)cnc(CSc2nc3sccc3[nH]2)c1C", + "CCSc1nnc(NC(=O)C2CC2c2ccccc2)s1", + "COCC1(Cc2nc(-c3cccn4ncnc34)no2)CC1", + "CCn1ncc2ncn(Cc3ccn(C)c(=O)c3)c(=O)c21", + "O=C1CN(C(=O)c2cn[nH]c2-c2ccncc2)CCCN1", + "c1csc(C2CCN(c3ncnc4[nH]ccc34)CC2)n1", + "CN(C)C(=S)NN=C(c1ccccn1)c1ccccn1", + "Cc1nnc(N2CCN(c3nsc4ccccc34)CC2)s1", + "Brc1cnn(C2CC3CCC(C2)N3c2ncccn2)c1", + "COc1cc(CNCc2ccco2)cc(Br)c1OC", + "COC(=O)CSC1CCN(C(=O)c2cccc(Br)c2)C1", + "COC1(C)CN(C(=O)Cn2nnc(-c3ccc(Cl)cc3)n2)C1", + "COc1nc(CNC(=O)c2ccccc2Cl)nc(N(C)C)n1", + "CN(c1ncc(Cl)cn1)C1CCN(C(=O)c2ccno2)CC1", + "COc1cnc(OC2CCN(c3ncc(Cl)cn3)CC2)nc1", + "Cc1nc(N2CC(Cn3cc(Cl)cn3)C2)c2cnn(C)c2n1", + "O=C(CCCn1cnnn1)NCCn1cnc2cc(Cl)ccc21", + "COc1ccc2[nH]cc(C3=CCNCC3)c2c1", + "COc1c2n(cc(C(=O)O)c1=O)C[C@@H]1OCC[C@@H](C)N1C2=O", + "Cc1ccn2ncc(C(=O)NCc3cnn(C)c3C)c2n1", + "Cc1noc(C2CCCN(c3ncnc4[nH]ccc34)C2)n1", + "Cn1ncc2c(Nc3ccccc3)nc(NCCO)nc21", + "OCCN(CCc1nc2cc(Br)ccc2o1)C1CC1", + "O=C(C1CCC1)N1CCC(Oc2ccc(Br)cn2)C1", + "CCNC(=O)N1CCN(C(=O)c2cc(Cl)ccc2F)CC1", + "Cc1[nH]nc(NC(=O)c2cccn(CC(C)C)c2=O)c1Cl", + "CCCNC(=O)c1nnn(-c2ccc(OC)c(Cl)c2)c1C", + "Cc1noc(C)c1C1CCCN1C(=O)c1c(Cl)cnn1C", + "CCOc1ncccc1CNC(=O)c1nn(CC)cc1Cl", + "CCc1cc(C2CCCN2C(=O)c2c(Cl)cnn2C)on1", + "Clc1cnc(NCC(c2ccsc2)N2CCOCC2)nc1", + "Cc1nsc(N2CCC(COc3ccncc3Cl)CC2)n1", + "O=C(NCC1(O)CSCCSC1)Nc1ccc(C(F)(F)F)cc1", + "CC(C)C1C(=O)NCCN1C(=O)Nc1ccc(C(F)(F)F)nc1", + "Cc1nc(N2CCOC(C(=O)NC3CC3)C2)cc(C(F)(F)F)n1", + "CS(=O)(=O)Nc1cc(C(=O)N2CCOCC23CC3)ccc1F", + "c1nc(NC2CCC2)c2c3c(sc2n1)CCCC3", + "NC(=O)NC(=O)c1cccc(NC(=O)CN2CCCNC2=O)c1", + "COc1nc(CNC(=O)c2ccoc2)nc(N2CCOCC2)n1", + "CC(C)c1nn(C)cc1-c1noc(CCc2cscn2)n1", + "Cc1nccc(NC(=O)N2CCC(c3nccs3)CC2)n1", + "Cn1cc(Cn2cc(CC(C)(O)c3cccs3)nn2)cn1", + "O=C(CN1CCN(c2ccccn2)CC1)Nc1nccs1", + "Cn1cnc(C(=O)N2CC3CN(c4nccs4)CC3C2)c1", + "CC(NC(=O)CSc1nc(N)cc(N)n1)c1ccccc1", + "Cc1cnn(CCC(=O)NNC(=S)Nc2ccccc2)c1", + "Cc1csc2c(N3CC(N4CCNC(=O)C4)C3)ncnc12", + "COCCc1nnc2sc(-c3ccc(N(C)C)cc3)nn12", + "Cc1ccn(CC(=O)NNC(=S)NCc2ccccc2)n1", + "CC(C)c1nc2ccc(NCc3cnnn3C)cc2s1", + "Cc1c(Br)cc(F)cc1C(=O)N(CC(N)=O)CC(C)C", + "C[C@@H](NC(=O)N1CCOC(C(N)=O)C1)c1ccc(Br)cc1", + "CC(Cc1ccccc1Cl)C(=O)NC(C)(C)c1nn[nH]n1", + "CCC1C(=O)NCCN1CC(=O)Nc1cccc(F)c1", + "Cc1nc(-c2ccc(S(=O)(=O)N3CCC(C)CC3)s2)cs1", + "Cc1csc(-c2csc(S(=O)(=O)N3CCCCCC3)c2)n1", + "Cc1cnn(C)c1S(=O)(=O)NCC(Cc1ccccn1)C(=O)O", + "Cc1ccc(-c2noc(C3CCN(S(C)(=O)=O)CC3)n2)c(=O)[nH]1", + "Cn1cc(S(=O)(=O)N2CCCN(C(=O)c3ccco3)CC2)cn1", + "Cn1ncc2c(=O)n(CC(=O)N3CCOCC3C3CC3)nnc21", + "COCc1nsc(N2CC3CN(c4cnccn4)CC3C2)n1", + "Cc1c(Br)ccc(F)c1C(=O)N(C)CC(C)(CO)CO", + "CC(O)(CN1C[C@H](O)C[C@H]1CO)c1ccc(Br)cc1F", + "CC(C)(C)OC(=O)N1CCC[C@@H]1c1cncc(Br)c1", + "O=C(O)c1cc(Br)cc(NCCCN2CCCC2)c1", + "O=C(NCCCN1CCOCC1)c1ccccc1Br", + "O=C(O)C(CNS(=O)(=O)N1CCCC1)Cc1ccc(Cl)cc1", + "CCCCN(C)S(=O)(=O)c1ccc(NC(=O)CC(F)(F)F)cc1", + "CC(C)S(=O)(=O)N1CCC(COc2cccc(C(F)(F)F)n2)C1", + "CC(C)[C@H](NC(=O)N1CCc2c(ncn(C)c2=O)C1)C(F)(F)F", + "Cc1c[nH]c(=O)c(CNC(=O)NC2CCN(CC(F)(F)F)C2)c1", + "CC1CN(C(=O)NCc2ccc(C(N)=O)o2)CCN1CC(F)(F)F", + "COc1ccc(S(=O)(=O)N2CC(N3CCCC3)C2)cc1F", + "C[C@@H](CO)NS(=O)(=O)c1cc(F)ccc1NCc1ccn(C)n1", + "CCN(CC)CCc1nc(-c2ccccc2)no1", + "Cc1cc(C(=O)N(CCC(=O)O)CC2CCCO2)ncn1", + "NC(=O)NCCCC(NC(=O)Cc1ccccc1)C(=O)O", + "O=C(CCN1C[C@H](O)C[C@H]1CO)Nc1ccccc1[N+](=O)[O-]", + "CC(C)c1nc(C2CN(C(=O)C3(C(=O)O)CC3)CCO2)no1", + "NC(=O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1", + "CN(Cc1cc(Br)cc(Br)c1N)C1CCCCC1", + "Clc1cccc(Cl)c1CNCCCN1CCOCC1", + "COc1c(Cl)cc(Cl)cc1CNCC1CCNCC1", + "CCCCn1nnnc1NCc1cc(Cl)c(OC)c(OC)c1", + "Cn1ncc(NC(=O)N2CCOC(C3CCCO3)C2)c1C(F)F", + "CCCC[C@](C)(CO)Nc1nc(N)nc2cc(F)cnc12", + "COC1(CC(=O)Nc2cccc(CN)c2)CCC1", + "CCC1CN(C)c2ccccc2CN1CC(=O)O", + "Cc1cc(C(=O)O)c(C)n1C1CN2CCC1CC2", + "CC(C)NCC(O)COc1cccc2[nH]ccc12", + "CC(C)[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O", + "CC(C)(C)OC(=O)N(CCC(=O)O)Cc1cccnc1", + "CCOC(=O)C(NC(=O)OC(C)(C)C)c1ccncc1", + "Cc1cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)ccn1", + "CC(C)(C)OC(=O)Nc1ccc(C(N)CC(=O)O)cc1", + "O=C(C1CN(c2nnc(C3CC3)s2)CCO1)N1CCSCC1", + "Cc1sc2nc(SCC(=O)NCCOCCO)nc(N)c2c1C", + "CCC1CCC2(CC1)NC(=O)N(CC(=O)Nc1ncn[nH]1)C2=O", + "CCn1nnc2c(=O)n(CC(=O)N3CC(C)OC(C)C3)cnc21", + "COc1ccnc(N2CCN(S(=O)(=O)C3CCOC3)CC2)c1", + "CN(c1cccc(CNC(=O)NC2(C)COC2)c1)S(C)(=O)=O", + "CCOc1ccncc1S(=O)(=O)N1CCCN(C(C)=O)CC1", + "CN(C)S(=O)(=O)Nc1cccc(OC(=O)N2CCCCC2)c1", + "CCOC(=O)NCC1CCN(S(=O)(=O)c2cccnc2)CC1", + "Cc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)sc1C(=O)O", + "CCN1CCCn2cc(S(=O)(=O)N3CCOCC3)cc2C1=O", + "CCOC(=O)NS(=O)(=O)c1cnccc1NC1CCCCC1", + "COc1ccc(S(N)(=O)=O)cc1C(=O)NC1CCN(C)CC1", + "CCCN1CCC(CNc2nccc3[nH]cnc23)C1", + "CC(C)c1nccc(Nc2cnn(C(C)(C)C)c2)n1", + "CC(C)(C)c1ccc2nnc(C3CCNCC3)n2n1", + "C[C@@H]1CCN(C)C[C@@H]1N(C)c1ncnc2[nH]ccc12", + "O=C(NC1CCC(F)(F)CC1)NC1CC12CCOCC2", + "O=C(Nc1n[nH]nc1C(=O)N1CCCC1)N1CCCCCC1", + "CC(C(=O)NC(N)=O)N1CCCC(c2n[nH]c(C3CC3)n2)C1", + "Cc1nc(C(C)(C)NC(=O)Nc2cnn(C(C)(C)C)c2)no1", + "CCN(CCO)c1nc(N2CCOCC2)c2cnn(C)c2n1", + "O=C(NCC1CCCC(C(F)(F)F)C1)NC[C@H]1CCCO1", + "Cn1cc(CN2CCS(=O)(=O)CC2)c(C2CCCC2)n1", + "CC1CCN(S(=O)(=O)N(C)C(C)c2ccccn2)CC1", + "CCC(CC)n1nc(C)cc1C(=O)N1CC[S+]([O-])CC1", + "CC(C)(C)c1cnc(NC(=O)NC2CC(O)C2(C)C)s1", + "CCc1c(C(=O)N2CC[S+]([O-])CC2)cnn1CC(C)C", + "CC(C)C(C)NC(=O)C1CCN(C(=O)c2cn[nH]n2)CC1", + "COCC(N)Cc1cn(Cc2coc(C(C)(C)C)n2)nn1", + "CO[C@H]1CCN(C(=O)Nc2ncn(C3CCCCC3)n2)C1", + "CCNC(=O)CN1CCCN(C(=O)c2ccnn2C)CC1", + "CC(C)NC(=O)CN1CCN(C(=O)c2cn(C)cn2)CC1", + "CCn1ccnc1N1CCN(CC(=O)NCCOC)CC1", + "CCCC1(C(=O)N2CCCC(S(C)(=O)=O)CC2)CC1", + "COC(=O)[C@H](C)[C@@H](O)[C@@H]1CCCN1C(=O)OC(C)(C)C", + "CO[C@H]([C@@H](C)C(=O)O)[C@@H]1CCCN1C(=O)OC(C)(C)C", + "CC(C)(C)OC(=O)C[C@H]1C[C@@H](CCN)OC(C)(C)O1", + "CC(=O)NCCCCCCCCCC(C)(C)O", + "O=C(O)c1ccc2nc(-c3ccccc3Br)sc2c1", + "O=C(Nc1cccn2ncnc12)c1ccccc1C(F)(F)F", + "O=C(Nc1cccn2cnnc12)c1cccc(C(F)(F)F)c1", + "Fc1cccc(Cl)c1CSc1nnc(-c2ccccc2)o1", + "O=C(NCc1cccnc1)c1sc2cc(F)ccc2c1Cl", + "O=C(Cc1ccc(F)cc1)Nc1nc2c(Cl)cccc2s1", + "Cc1ccc(-c2nnc3sc(-c4cccs4)nn3c2=O)cc1", + "O=c1nc(SCc2cccc3nsnc23)[nH]c2ccccc12", + "Cc1cc(Sc2ncn[nH]2)n2c(nc3ccccc32)c1C#N", + "Cc1c(-c2ccnc3ncnn23)sc2nc3ccccc3n12", + "CNC(=O)c1cc2c(Oc3ccc(Br)cc3)cncc2s1", + "Brc1ccc(Nc2nc(-c3ccccc3)cs2)cc1", + "O=C(Nc1cc2c(cc1Cl)OCCO2)c1ccccc1F", + "O=C(Cc1nc(-c2ccccn2)n[nH]1)Nc1cc(F)ccc1F", + "O=C(Nc1ccc(F)c(F)c1)c1ccc2nnc(C3CC3)n2n1", + "O=C(Nc1cccc(NC(=O)c2cccs2)n1)c1cccs1", + "O=C(NCC1CN(c2ccc(Cl)c(Cl)c2)C(=O)O1)c1cccs1", + "NNC(=O)c1nn(Cc2ccc(Cl)cc2Cl)c2ccccc12", + "Clc1ccc(C2CC(c3ccco3)n3ncnc3N2)cc1Cl", + "O=C1CCCC2=C1C(c1ccc(Cl)cc1Cl)n1ncnc1N2", + "Cn1cc(C(F)(F)F)nc1-c1cc(C(=O)NC2CC2)c(Cl)cc1F", + "Cc1nc2scc(C)n2c(=O)c1NC(=O)c1ccc(Cl)cc1", + "CCc1nnc(NC(=O)c2ccc(-c3ccccc3Cl)o2)s1", + "Cc1cc(N)n(-c2ncnc3c2cnn3-c2cccc(Cl)c2)n1", + "c1cc(Cc2csc(Nc3ccc4c(c3)OCO4)n2)cs1", + "Cc1cccc(-c2nnc(SCC(=O)c3cccs3)o2)c1", + "CSc1nc(N)nc(SCC(=O)c2ccc3c(c2)OCO3)c1C#N", + "O=C1/C(=C/c2cccs2)CC/C1=C\\c1cccs1", + "Cc1ccc2nc(SCc3ccc(Br)cc3)[nH]c2c1", + "O=C(NCC1(c2ccsc2)CC1)c1ccc(F)cc1Cl", + "O=C(c1ccc(F)cc1Cl)N1CCC(c2cccs2)C1", + "O=C(NCC1(c2cccs2)CC1)c1c(F)cccc1Cl", + "O=C(O)CN(C(=O)c1ccnc2cc(Cl)ccc12)C1CC1", + "COC(=O)c1cccc(C(=O)Nc2ccc(C)c(Cl)c2)n1", + "Cc1ccc(Nc2nc(N)c3ccccc3n2)cc1Cl", + "CC(C)c1cc(-c2nnc3sc(-c4ccccc4Cl)nn23)n[nH]1", + "Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=S)Nc1c(F)cccc1F", + "O=C(c1ccco1)N1CCN=C1SCc1cccc(F)c1", + "COC(=O)Cn1cnc2c(cnn2Cc2ccccc2F)c1=O", + "N[C@@H](Cc1ccc(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O", + "N[C@@H](Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1)C(=O)O", + "COC(=O)CSc1nnc(-c2ccccc2)c2sc(C)nc12", + "O=C(CSCc1ccc2nsnc2c1)Nc1ccccc1", + "Cc1ccc(C(=O)NCc2nccnc2-c2ccsc2)s1", + "Cc1cc(SCC(=O)Nc2nccs2)nc2ccccc12", + "Cc1sc(NC(=S)NC(=O)c2ccccc2)c(C#N)c1C", + "O=C(Cc1cccs1)Nc1nnc(Cc2ccccc2)s1", + "O=C(Cc1cccs1)NCc1nccnc1-c1cccs1", + "Cc1cccc(Nc2nc(-c3ccncc3)cs2)c1", + "Cc1c(Br)c(C(=O)NCc2cc3cc(Cl)ccc3[nH]2)nn1C", + "Brc1ccc(CNCc2nc3ccccc3[nH]2)cc1", + "O=C(NCC1(c2ccsc2)CC1)Nc1ccc(Cl)c(Cl)c1", + "O=C(c1cccs1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1", + "CCOC(=O)c1nn(-c2ccc(F)cc2Cl)c(C)c1C(C)=O", + "CC(C)n1ncc2c(=O)n(Cc3cccc(Cl)c3F)cnc21", + "COc1ccc(C(=O)N2CCc3sc(Cl)cc3C2)cc1", + "O=C(O)[C@H](c1ccccc1Cl)N1CCc2sccc2C1", + "Cc1cc(CC(=O)O)n(C)c1C(=O)c1ccc(Cl)cc1", + "COc1cc(OC(F)F)ccc1-c1cnc2c(S(N)(=O)=O)c(C)nn2c1", + "CN(Cc1ccccc1C(F)(F)F)C(=O)Cn1cc(C(=O)O)cn1", + "O=C(Nc1ccc(C(F)(F)F)nc1)c1coc(C2CCOCC2)n1", + "O=C(Cc1n[nH]c(=O)c2ccccc12)N1CCOC(C(F)(F)F)C1", + "Cc1c(C(=O)N2CCC[C@H]2C(=O)O)oc2c(F)cccc12", + "O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1cccnc1", + "O=C(NC(Cc1ccccc1)C(=O)O)c1cccnc1", + "Cc1sc2nc(CS(=O)(=O)c3ccccc3)[nH]c(=O)c2c1C", + "CCOc1ccc(NS(=O)(=O)c2ccc3ncsc3c2)cc1", + "CCOc1ccc(S(=O)(=O)Nc2nccs2)c2ccccc12", + "O=C(O)COc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O", + "COc1ccccc1-c1noc(-c2cnc(C)nc2C)n1", + "C/C(=C1/C(=O)Nc2ccc(NC(N)=O)cc21)c1ccc[nH]1", + "O=C(NCCn1ccnc1)c1c[nH]c(=O)c2ccccc12", + "Cc1cccc(Cn2nc(C)c3c([N+](=O)[O-])cccc32)n1", + "NC(=O)c1cccc(C(=O)NC(C(N)=O)c2ccccc2)n1", + "COc1ccc(C(=O)c2ccc(C)cc2)c(O)c1", + "CC(C)c1cc(Br)c(NC(=O)Nc2cccnc2)c(Br)c1", + "Cc1cc(C)n(-c2nnc(C)n2/N=C/c2ccc(Br)cc2)n1", + "CCCNC(=O)NS(=O)(=O)c1cnccc1Sc1ccc(Cl)c(Cl)c1", + "CC(C)NC(=O)c1ccc(COc2cc(Cl)ccc2Cl)o1", + "Cn1ncc(NC(=O)N2CC(c3ccc(Cl)cc3)C2)c1C(F)F", + "COC(CNC(=O)Cc1c(F)cccc1Cl)c1ccco1", + "Cc1cc(C(=O)Nc2ccc(OCC(=O)O)c(Cl)c2)c(C)[nH]1", + "CCC(NC(=O)c1ncoc1C)(C(=O)O)c1ccc(Cl)cc1", + "COc1cc(C(=O)Nc2cccc(Cl)n2)cc(OC)c1OC", + "Cc1ccc(C(=O)NC(=S)Nc2nc(C)cc(C)n2)c(Cl)c1", + "Cc1ccc(NC(=S)NNC(=O)Nc2ccc(Cl)cc2)cc1", + "O=C(O)c1cccc(C(=O)NC[C@]23OCCC[C@H]2C3(F)F)c1", + "O=C(c1cc(O)ccc1C(F)(F)F)N1CCN(C2CC2)C(=O)C1", + "COC(CNC(=O)Nc1ccccc1C(F)(F)F)c1ccco1", + "CC(NC(=O)Nc1csnc1-c1ccccc1)C(=O)NCC(F)(F)F", + "Cc1cc(C(=O)NCC2CC2)c2ccc(F)cc2n1", + "O=S(=O)(c1cccnc1)N(Cc1ccc(F)cc1)C1CC1", + "CC1OCCC1C(=O)Nc1ncc(-c2ccc(F)cc2)s1", + "O=C(NCCCNC(=O)c1ccccc1F)c1cccs1", + "CC(NC(=S)Nc1ccc(F)cc1)c1ccccc1", + "Cc1ccc(F)c(CNc2cnc3n[nH]c(C)c3c2)c1", + "CSc1nc(C)cc(-n2cnc(SCc3ccccc3)n2)n1", + "CCNC(=S)NNc1ncnc2scc(-c3ccccc3)c12", + "CCCSCc1nnc2sc(-c3cc4ccccc4[nH]3)nn12", + "COC(=O)c1sccc1NC(=O)c1ccc(OC)c(OC)c1", + "O=S(=O)(NC1CCN(c2ccccn2)C1)c1cccc(Cl)c1", + "COc1cc(NC(=S)NCc2cccnc2)c(OC)cc1Cl", + "O=C(Cc1cccs1)N1CCCC(Oc2ncc(Cl)cn2)C1", + "O=S(=O)(c1ccccc1)C1CCN(c2ncc(Cl)cn2)CC1", + "O=C(CC1CC(c2ccc(F)cc2F)=NO1)N1CCOCC1", + "CCCNc1c(F)cc2c(=O)c(C(=O)O)cn(CC)c2c1F", + "Cc1nnc(N2CCC3CN(c4ccc(C(F)(F)F)cn4)CC32)s1", + "COc1ccccc1C1SC(C)C(=O)N1c1ncc(C)s1", + "Cc1ccccc1C1CC(c2cccs2)=NN1S(C)(=O)=O", + "CC1CN(C(=O)c2cccs2)CCN1C(=O)c1cccs1", + "O=C(NCc1cccs1)c1cccnc1OC1CCSC1", + "O=C(NC(=S)N(CCO)Cc1ccccc1)c1cccs1", + "O=C(CSc1nc(-c2ccccc2)cs1)N1CCOCC1", + "O=C(O)c1cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)cs1", + "CCOC(=O)NS(=O)(=O)c1cnccc1Sc1cccc(C)c1", + "COc1ccc(C(NC(=O)Cc2cc(C)on2)C(=O)O)cc1", + "COc1cccc(C(CC(=O)O)NC(=O)c2ncoc2C)c1", + "CCOc1ccc(NC(=O)CCc2ocnc2C(=O)O)cc1", + "COC(=O)C1C2c3ccccc3O[C@]1(C)NC(=O)N2C(C)=O", + "O=C(O)CCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O", + "COc1ccc(C(C)=O)c(Oc2cc(=O)n(C)c(=O)n2C)c1", + "COC(=O)c1cc(C)ccc1Oc1cc(=O)n(C)c(=O)n1C", + "CSc1ncccc1C(=O)NCC1(c2ccsc2)CC1", + "CSc1nc(=S)n(Cc2ccccc2)c(C)c1C(C)=O", + "CCSc1nc(=S)n(-c2ccccc2)c(C)c1C(C)=O", + "Cc1ccc(/C=N/c2sc3c(c2C(N)=O)CCCC3)s1", + "CCc1cc2c(cc(C(=O)NCc3cccs3)n2C)s1", + "O=C(c1ccccn1)N1CCSC(c2cccs2)CC1", + "O=C(c1ccsc1)N1CC(N2CCc3sccc3C2)C1", + "CCNC(=O)C1CN(C(=O)c2nnc(-c3ccccc3)o2)C1", + "CC(C)n1cc(NC(=O)c2ccc3c(c2)NC(=O)CO3)cn1", + "Cc1cccc(-n2cc(C(=O)N3CCC(C(=O)O)C3)nn2)c1", + "COc1ccc(Cc2nc(Cn3ccnc3)no2)cc1OC", + "COc1cccc(-c2noc(Cn3ccnc3C)n2)c1OC", + "Cc1cc(C)n(CCNC(=O)c2cc(-c3ccco3)on2)n1", + "O=C(c1ccc[nH]c1=O)N1CCC(Oc2cnccn2)CC1", + "COc1cccc(C(=O)NCCNC(=O)c2cnccn2)c1", + "O=C1OCCN1C1CCN(c2cc(=O)n3ccccc3n2)C1", + "CCn1cc(/C=N/NC(=O)c2ccc3c(c2)OCO3)c(C)n1", + "Cc1cnc2c(c1NCc1ccco1)c(=O)n(C)c(=O)n2C", + "CN(C)c1nccc(CNC(=O)c2ccc3c(c2)OCO3)n1", + "COc1nc(OC)c2c(COCc3ccccc3)[nH]nc2n1", + "CC(C(=O)Nc1ncccc1O)n1nc2c(cc1=O)CCC2", + "CC(=O)N1Cc2ccc(S(=O)(=O)Nc3cnc(C)nc3)cc2C1", + "Cc1nnc(N2CC(NC(=O)c3cccc4c3OCCO4)C2)s1", + "CCOc1ccc(S(=O)(=O)Nc2cnc3ccnn3c2)cc1C", + "Cc1ccc(NS(=O)(=O)c2cc3c(=O)n(C)ncn3c2)cc1C", + "CN1c2ccccc2N(CCNC(=O)c2ccccn2)S1(=O)=O", + "CCOc1cccc(-c2nn3c(=O)c(C)nnc3s2)c1OCC", + "COC(=O)c1ccc(NC(=O)Nc2c3c(nn2C)CSC3)cc1", + "COc1nc(CNC(=O)c2ccc(C(C)=O)cc2)nc(OC)n1", + "Cn1nc(C(=O)N2CCN(C(=O)c3ccco3)CC2)ccc1=O", + "O=C(CN1C(=O)CCC1=O)NCC(c1ccco1)n1cccn1", + "CCN(CCO)c1ncnc2c(-c3ccccc3)nsc12", + "CC1CCc2c(sc(NC(=O)c3ccn(C)n3)c2C#N)C1", + "Cc1nc(C)c(C(=O)NCc2ccc3c(c2)ncn3C)s1", + "Cc1ccc(C(=O)NCCc2nc3cccnc3n2C)s1", + "Cc1ccsc1C(=O)Nc1cccn2nc(C(C)C)nc12", + "CCOc1ccc(-c2ccc3nnc(SCC)n3n2)cc1", + "CCCc1cc(=O)nc(SCc2nc3ccccc3[nH]2)[nH]1", + "Cc1cc(C)n(CCNC(=O)c2nc3ccccc3s2)n1", + "O=C(Cc1csc(-n2cccc2)n1)NCCn1cccc1", + "CCn1cc(NC(=O)Nc2nc(C)cs2)c2ccccc21", + "CC(O)(CNc1ncnc2cnccc12)Cc1ccsc1", + "N#CCSc1nc(NCC2CCCO2)c2ccccc2n1", + "Cn1ccnc1Sc1ncnc2sc3c(c12)CCCCC3", + "O=C1NCCN1C(=O)N1CC(n2cc(-c3ccccc3)nn2)C1", + "Cc1nccn1-c1cc(NCCNC(=O)c2ccco2)ncn1", + "COc1ccc(CNc2cc(-n3cncn3)ncn2)c(OC)c1", + "CC(C)c1nc(NC(=O)Cn2cnc3ccccc3c2=O)n[nH]1", + "Cc1cc(=O)[nH]c2cc(NC(=O)CCCn3cnnn3)ccc12", + "Cc1csc2c(N3CCN(c4ncccn4)CC3)ncnc12", + "c1ccc(-n2nnnc2SCCNCc2ccccn2)cc1", + "Cc1nc2ccccn2c1-c1nnc2sc(C(C)(C)C)nn12", + "CSc1ncc(C#N)c(N(C)C2CN(c3ccccn3)C2)n1", + "Cc1cc(=O)oc2cc(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)ccc12", + "O=c1ccc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2o1", + "O=c1ccc2ccc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2o1", + "O=c1ccc2cc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2o1", + "O=C(NCCN1CCCC1)c1cc(Br)c2nccnc2c1", + "Cc1ccc(Br)cc1C(=O)N1CCCC1c1nncn1C", + "Cn1cc(CCNC(=O)c2cc(Br)cnc2C2CC2)cn1", + "O=C(NC1CN2CCC1CC2)c1cc(Br)cc2[nH]cnc12", + "Cc1ncnc(N2CCC(Oc3ccncc3Br)C2)c1C", + "CCc1cnc(N2CCC(Oc3ccncc3Br)C2)nc1", + "O=C(NCc1ccccc1)N1CC(Cn2cc(Br)cn2)C1", + "O=C(Cc1c[nH]c2cc(Cl)ccc12)NCC1CCOC1", + "CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1ccnc1", + "Fc1ccc(OCC2CCN(c3nc(C4CC4)ns3)C2)nc1", + "CC(C)(C)NS(=O)(=O)c1cncc(-c2cc(F)c3nc(N)nn3c2)c1", + "O=C(Nc1cnc2ccccc2c1)NC1CCCC1", + "O=C(NC1CCNCC1)c1cccc2cccnc12", + "CNC(=O)c1ccc(C)c(NCc2ccncc2)c1", + "Cc1n[nH]c(C)c1NC(=O)c1ccc2c(c1)CCC2", + "CN(C)C(=O)c1ccc(NCc2ccncc2)cc1", + "O=C(Nc1cccc2ccccc12)NC1CCNC1", + "CNc1cc(C(=O)N2CCCC2)c2ccccc2n1", + "Cc1nc2ccc(NC(=O)C3CC4CC4C3)cc2[nH]1", + "O=C(NCc1ccc2ncccc2c1)NCC1CC1", + "Cc1ccccc1NC(=O)Cn1ccnc1C1CC1", + "CC(C)(C)[C@@H]1COC(c2ccc3cccnc3n2)=N1", + "C=CCCC(=O)Nc1nc(-c2ccc(NS(C)(=O)=O)cc2)cs1", + "Cn1cnc(S(=O)(=O)N(CCc2cccs2)Cc2ccco2)c1", + "Cc1ccc(C(=O)Nc2nccs2)cc1S(=O)(=O)N1CCCC1", + "CCOC(=O)c1cnn2c1N(S(=O)(=O)c1cccc(C)c1)CC2", + "Cn1cc(NS(=O)(=O)c2ccc(CC(=O)O)cc2)c(C2CC2)n1", + "Cc1cnn(C)c1S(=O)(=O)N1CCc2ccc(C(=O)O)cc2C1", + "COc1ccc(C)cc1S(=O)(=O)N1CCc2nc[nH]c(=O)c2C1", + "Cc1ccc(CNS(=O)(=O)c2ccc(-c3n[nH]c(C)c3C)o2)o1", + "COc1cc(=O)n(C)cc1C(=O)N1CCC(Oc2nccs2)C1", + "COc1ccccc1CN(C1CC1)S(=O)(=O)c1[nH]ncc1C(=O)O", + "O=S(=O)(Nc1cccc2cn[nH]c12)c1ccnn1CC1CCC1", + "CO[C@H]1C[C@H](c2nnc(C)o2)N(c2ncnc3sc(C)cc23)C1", + "NC(=O)C1CCN(C(=O)c2snc(-c3ccccn3)c2N)CC1", + "CCn1nccc1C(=O)NCCn1c(C)nc2sccc2c1=O", + "Cc1noc(C2CCCCN2Cc2nc(-c3cccs3)no2)n1", + "Cc1nnsc1CNc1ncnc2sc3c(c12)CCC(C)C3", + "CCc1nnc(C2CCN(c3ncnc4ccsc34)CC2)s1", + "CS(=O)(=O)c1cc(NC(=O)CC2C=CCC2)cc(C(=O)O)c1", + "COC(=O)c1cc(C)sc1NC(=O)C1CC=CCC1C(=O)O", + "C[C@@H](c1nc(C2(c3ccccc3Br)CC2)no1)N(C)C", + "Cc1nc2nc(N3CCC(O)CC3)ccc2c(C)c1Br", + "Brc1cnn(CC2CN(CCOc3ccccc3)C2)c1", + "COc1ccc(CN2CC(Cn3cc(Br)cn3)C2)cc1", + "Cc1ccc(C(C)NC(=O)c2nn(C)c(C)c2Br)cc1", + "Cc1nc(C)c(CN2CCC(Oc3ccncc3Br)C2)s1", + "Brc1ccc(CN2CCCC(COc3ncccn3)C2)s1", + "CC(C)c1nc(N2CCN(c3ncncc3F)CC2)[nH]c(=O)c1F", + "Cc1cc(C)nc(N2CCN(c3nc(C(F)F)cc(=O)[nH]3)CC2)n1", + "CN(C)c1ncc(NC(=O)Nc2cc(F)cc(F)c2)c(N(C)C)n1", + "Cc1c(N2CCC3(CCO3)CC2)nn2c(C(F)(F)F)nnc2c1C", + "Cc1cc(CN2CCN(c3cc(C(F)(F)F)nc(C)n3)CC2)on1", + "CC(NC(=O)C1CCNc2c1nnn2C)c1ccc(F)cc1", + "CCc1ncnc(NCCn2cnc(C3CC3)cc2=O)c1F", + "Cc1cc(N(C)C)nc(CNC(=O)Nc2ccccc2F)n1", + "Cc1cnc(OCC2CCCN(c3ncc(F)cn3)C2)nc1", + "CCc1cnc(OC2CCN(c3ncc(F)cn3)CC2)nc1", + "Cn1cnnc1N1CCN(C(C(=O)O)c2ccc(F)cc2)CC1", + "CC1COCCCN1C(=O)Nc1ccn(-c2ncccc2F)n1", + "O=c1[nH]c(N2CCN(Cc3cocn3)CC2)nc(C2CC2)c1F", + "O=C1CN(C2CCN(c3ncncc3F)CC2)C(=O)N1C1CC1", + "O=C1CC(C(=O)NC2c3ccccc3CC2O)CCN1", + "CC1OC2(CCN(C(=O)c3ccccc3)CC2)NC1=O", + "O=C(CC1CCNC1=O)NC1(c2ccccc2)COC1", + "CCOC(=O)c1cc2cc(N3CCNCC3)ccc2o1", + "CC(C)[C@H](NC(=O)c1ccc2ccn(C)c2c1)C(=O)O", + "CC(C)C[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)O", + "CCCCC(NC(=O)c1cc2ccccc2[nH]1)C(=O)O", + "CC(C)[C@H](NC(=O)c1ccc2c(ccn2C)c1)C(=O)O", + "CCC(NC(=O)CCc1c[nH]c2ccccc12)C(=O)O", + "CC1=C2[C@H]3OC(=O)[C@@H](C)[C@@H]3CC[C@@]2(C)C=CC1=O", + "C/C1=C/CCC2=CC(OC2=O)C(C)(C)C=CC1=O", + "C/C1=C\\CC[C@]2(C)O[C@H]2C(=O)c2c(C)coc2C1", + "Cc1cc(S(=O)(=O)O)c2c(C)ccc(C(C)C)cc1-2", + "O=C(CN1CCC(C(F)(F)F)CC1)NCc1ccccc1", + "Cc1cc(C(F)(F)F)ccc1S(=O)(=O)NC1CCN(CC(=O)O)CC1", + "CCNC(=O)N1CCC(c2nc3c(F)cccc3[nH]2)CC1", + "N#Cc1cccnc1N1CCCC1C1CCCOC1", + "Cc1cccn2c(NC(=O)C(C)C3CCC3)cnc12", + "OC1CCN(Cc2ccn(-c3ccccc3)n2)CC1", + "CN(C(=O)C1CCCC1)c1nc2ccccc2n1C", + "CC1CCCN(C(=O)c2cccc3ncn(C)c23)C1", + "COc1ccc(-c2nc(C)nn2C2CCCC2)cc1", + "c1ccc(CNc2nnc(CC3CCCC3)o2)cc1", + "CC(C(=O)N1c2ccncc2N2CCC1C2)C1CC1", + "CC(=O)NCc1cn(-c2ccccc2)nc1C(C)C", + "Cc1cccc(N(C)S(=O)(=O)c2cnn3c2OCCC3)c1C", + "CN(c1ccn(C)n1)S(=O)(=O)c1ccc2c(c1)CC(C)(C)O2", + "O=C(Cn1cnc2sccc2c1=O)NCC1(O)CCCCC1", + "NS(=O)(=O)CC1CCCN(C(=O)c2cc3ccccc3[nH]2)C1", + "CC1Cc2cc(S(=O)(=O)N(C)Cc3cnn(C)c3)ccc2O1", + "CS(=O)(=O)c1ccc(-c2noc(CCC3CCNC3)n2)cc1", + "Cc1n[nH]c(C)c1NS(=O)(=O)c1ccc2c(c1)CC(C)(C)O2", + "CS(=O)(=O)N1CCCC(NC(=O)c2cc3ccccc3[nH]2)C1", + "Cc1noc(C2CCCN(Cc3cc(C(=O)O)sc3C)C2)n1", + "Cc1cc(C)cc(-c2noc(CC3CNCCS3(=O)=O)n2)c1", + "CCOC(=O)c1sc(C)c2c(=O)n(C3CCCCC3)nnc12", + "CCCS(=O)(=O)Nc1cccc(-c2ccc(OCC)nn2)c1", + "Cc1nc(-n2cccc2)sc1C(=O)N[C@@H](CC(C)C)C(=O)O", + "COC(=O)c1c(NC(=O)c2c(C)nn(C)c2C)sc(C)c1C", + "CCn1cc(C(=O)Nc2sc(C)c(C)c2C(=O)OC)c(C)n1", + "COCc1nsc(N2CCc3cc(OC)c(OC)cc3C2)n1", + "CC1CCN(C(=O)C2=NN(C)c3ccccc3S2(=O)=O)CC1", + "Cc1ccc(S(=O)(=O)NCCCn2ncccc2=O)c(C)c1", + "CCN(c1nc(C)cc(OC)n1)S(=O)(=O)c1ccc(C)cc1", + "CCOC(=O)c1c(NC(=O)c2ccnn2CC)sc(C)c1C", + "Cc1noc(COC2CCCN(C(=O)Cc3ccsc3)C2)n1", + "Cn1ccc(-c2nc(CN3CCC(c4ncn[nH]4)CC3)cs2)n1", + "CCOc1ccc(OCC)c(S(=O)(=O)NCc2cccs2)c1", + "CC(=O)N(CC(=O)O)CC1(c2ccc(Cl)s2)CCCCC1", + "CC1(C)OCCC1NC(=O)NCc1ccc(C(F)F)cc1", + "CC1(C)CN(C(=O)C2CC2)CCN1S(=O)(=O)c1cncc(F)c1", + "O=C(C1CCCN1S(=O)(=O)c1ccccc1F)N1CCNCC1", + "CN1c2ccc(F)cc2N(CCNC(=O)C2CCCC2)S1(=O)=O", + "CN1c2ccc(F)cc2N(CC(=O)NC2CCCCC2)S1(=O)=O", + "Cc1cccc(C2(C(=O)N3CCC(S(N)(=O)=O)C3)CC2)c1", + "CC1(C)C2CCC1(CS(=O)(=O)Nc1ccccn1)C(=O)C2", + "O=S(=O)(c1ccc2c(c1)CCO2)N1CC(N2CCCC2)C1", + "CCOC(=O)c1ccc(NC(=S)N2CCC(O)CC2)cc1", + "CN(C)CCCOC(=O)CC1Sc2ccccc2NC1=O", + "CCCn1ccc2sc(C)c(C(=O)NCCOC)c2c1=O", + "COCCN(Cc1ccsc1)C(=O)Cc1c(C)noc1C", + "Cc1ccc(NC(=O)CSCC(=O)N2CCOCC2)cc1", + "O=C(c1cccnc1)N1CC(S(=O)(=O)C2CCCCC2)C1", + "Cn1nnc2cc(C(=O)NC3CCOC(C)(C)C3)ccc21", + "COc1cccnc1N(C)C(=O)c1cc(C(C)C)nn1C", + "CN(C)c1ccc(C(=O)N2CCN(C3CC3)C(=O)C2)cn1", + "Cn1c(CNC(=O)CN2CCOCC2)nc2ccccc21", + "CCc1[nH]c(=O)c(C(=O)N(C)CCn2cccn2)cc1C", + "CC1COCCN1CCNC(=O)c1cn2ccccc2n1", + "CNCCN(C)C(=O)c1cn[nH]c1-c1ccc(OC)cc1", + "CNC(=O)NC1CN(C(=O)N[C@@H]2C[C@H]2c2ccccc2)C1", + "Cc1nnc2ccc(C(=O)NC3CCOC(C)(C)C3)cn12", + "O=C1NCCN1Cc1ccccc1NC(=O)N1CCCC1", + "CC[C@@H](C)[C@@H](CO)NC(=O)c1cc(-c2ccccn2)n[nH]1", + "Cc1cc(C(=O)N2CCN(c3nccn3C)CC2)c(C)o1", + "Cn1cnc2c(N3CCOC(C(=O)N4CCOCC4)C3)ncnc21", + "C=C1C(=O)O[C@@]23[C@H]1CC[C@@H](C)[C@@H]2CC[C@@]1(C)O[C@@H]31", + "C=C(C(=O)O)[C@@H]1CC[C@H](C)[C@@H]2CC(=O)C(C)=C2C1", + "C=C1C(=O)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3", + "O=C(CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(O)cc1", + "CC(CN1CCN(C)CC1)OC(=O)c1cccc(Br)c1", + "CC1CN(C(=O)CCCNS(=O)(=O)c2ccc(F)cc2)CCO1", + "O=C(O)CC1(NC(=O)C2CCc3cncn3C2)CCCOC1", + "CN(C)[C@H]1CN(C(=O)c2ccc(OCC(N)=O)cc2)C[C@@H]1O", + "CCOCCn1c(=O)c2c(OCC)c(C)cnc2n(C)c1=O", + "COc1cn2c(cc1=O)C(=O)N(CCNC(=O)C(C)C)CC2", + "COC(=O)N1CCC(CNC(=O)c2cc(C3CC3)on2)CC1", + "COc1cc(N2CCN(C(=O)OC(C)(C)C)CC2=O)ccn1", + "CN1CCN(S(=O)(=O)c2ccc(NC(=O)CCC(=O)O)cc2)CC1", + "CCCC(C)c1cc(NS(=O)(=O)c2cc(C(=O)OC)oc2C)n[nH]1", + "NC(=O)C1(O)CCN(c2nn3cc(C4CCCC4)nc3s2)CC1", + "Cc1ccnc(N2CCN(S(=O)(=O)c3c(C)cnn3C)CC2)c1", + "CNC(=O)CN1CCC(NC(=O)c2sc3nccn3c2C)CC1", + "Cc1nc(N2CCC(N(C)S(C)(=O)=O)CC2)c2ccncc2n1", + "Cn1ccc2c(N3CCCC(NS(=O)(=O)C4CC4)C3)ncnc21", + "Cc1cnn(C2CC3CCC(C2)N3S(=O)(=O)c2cn(C)cn2)c1", + "Cc1nn(C)c(C)c1S(=O)(=O)N(C)C1CN(c2ccccn2)C1", + "Cn1c(N2CCCC(NS(=O)(=O)C3CC3)C2)nc2cccnc21", + "Cc1cc2ncnc(N3CC(CN(C)S(=O)(=O)C4CC4)C3)c2[nH]1", + "Cn1c(C2C(C3CC3)CCN2C(=O)N2CCCC2=O)n[nH]c1=O", + "COc1cn(CC(=O)Nc2n[nH]c(CC(C)C)n2)c(C)cc1=O", + "CC1CCN(C(=O)Cn2cnc3c(cnn3CCO)c2=O)CC1", + "NC(=O)C1CN(C(=O)Nc2ccc(N3CCOCC3)nc2)CCO1", + "OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@@H]1O", + "CC1CN(C(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)CC(C)O1", + "CN1CCC(N2CCC(N(C)c3ncc(Cl)cn3)CC2)C1=O", + "CCC(C)n1ncc(NC(=O)N2CCC(F)(F)C2)c1C1CC1", + "CC1CC(NS(=O)(=O)c2cc(F)ccc2NCC(=O)N(C)C)C1", + "CCN(CC)S(=O)(=O)c1cc(-c2nc(C(C)C)cs2)sc1C", + "CC(C)CNS(=O)(=O)c1cc(-c2nc(CC(C)C)cs2)cs1", + "CSCC1CCC(NC(=O)c2ncccc2S(C)(=O)=O)CC1", + "CCOc1ccccc1NC(=O)NCC1(O)CSCCSC1", + "CN(CC(=O)N1CCSC(c2ccccc2)CC1)S(C)(=O)=O", + "CC(C)c1cc(NC(=O)N2CCC(Cn3ccnn3)CC2)no1", + "COc1nccnc1N(C)CC1CCN(Cc2ncon2)CC1", + "CCCCn1c(=O)[nH]c(=O)c2c1nc(CN1CCNC(=O)C1)n2C", + "CN(C)c1nccnc1OC1CCCN(C(=O)N2CCNC2=O)C1", + "Cc1cc(=O)n(CC(=O)NCc2nc(N(C)C)nc(N(C)C)n2)cn1", + "NC(=O)CC[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O", + "C=CCOCC(O)Cn1c(NCC(C)O)nc2c1c(=O)[nH]c(=O)n2C", + "C1=C2CCCN[C@H]2[C@@H]2C[C@H]1[C@H]1CCCCN1C2", + "COCC1(O)CCN(C(=O)NC2CCc3[nH]ncc3C2)CC1", + "CCC(O)CN1CCN(C(=O)Nc2cccc(OC)n2)CC1", + "CCNC(=O)N1CCCCC1c1nnc(C2CCOCC2)o1", + "O=C(Nc1cnn(CC2CCCO2)c1)NC1CCC(O)CC1", + "Cn1cncc1C1CCN(C(=O)NCC2COCCO2)CC1", + "COC1(C)CCCN(C(=O)Nc2ccc(OC(C)C)nn2)C1", + "CC(C)(C)n1cc(CNC(=O)NCC2CCC2)c(=O)[nH]c1=O", + "Cc1cc(NC(=O)CN2CCN(CC(O)C3CC3)CC2)no1", + "COC(=O)c1c(NC(=O)NCCCC(C)C)nc2n1CCOC2", + "NC(=O)c1noc([C@H](CCCC2CCCCC2)CC(=O)NO)n1", + "CCOC(=O)n1nc(N)c2c1C(C)(C)N(C(=O)OC(C)(C)C)C2", + "COCCNC(=O)N1CCC(N2CC(=O)N(C3CC3)C2=O)CC1", + "CCC1CCCCC1NC(=O)NC1CCCC(N)C1", + "O=c1oc2ccccc2c(O)c1Sc1ccc(Cl)cc1", + "O=c1oc2cccnc2c(=O)n1Cc1cccc(C(F)(F)F)c1", + "O=C(Nc1nc2ccccc2s1)c1ccccc1C(F)(F)F", + "O=Nc1c2[nH]c3ccccc3nc-2c2ccccc12", + "Cc1ccccc1Cc1nnc2sc(-c3cc(F)c(Cl)nc3Cl)nn12", + "Clc1ccc2c(c1)C(c1ccccc1Cl)=NCc1nncn1-2", + "Fc1cc(F)cc(-c2[nH]ncc2-c2nnnn2-c2ccccc2)c1", + "O=C(Nc1ccncc1)c1cnn(-c2ccccc2F)c1C(F)(F)F", + "Cc1nnc2n1-c1ccccc1C(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)=CC2", + "O=c1c(-c2ccc3c(c2)OCO3)coc2cc(O)ccc12", + "O=C(NCc1ccco1)c1ccc(-c2ccc(Cl)c(Cl)c2)o1", + "CS(=O)(=O)c1ccc2c(c1)sc1nc(-c3ccc(Cl)cc3)cn12", + "Clc1cccc(CSc2nnc3ccc(-c4ccco4)nn23)c1", + "Clc1ccccc1-c1[nH]ncc1-c1nnnn1-c1ccccc1", + "O=C(NNc1nc2cc(F)ccc2n2cccc12)c1cnccn1", + "O=c1c2nnn(-c3cccc(F)c3)c2ncn1Cc1cccnc1", + "c1ccc(-c2noc(Cc3nc(-c4cccs4)cs3)n2)cc1", + "CN1C(=O)CN=C(c2ccc(Cl)cc2)c2cc(Cl)ccc21", + "Cc1nc2ccccc2n(Cc2c(Cl)cccc2Cl)c1=O", + "Clc1ccc(-c2nnc(CCc3ccccc3)o2)c(Cl)c1", + "Clc1ccc(CSc2ccc(-c3ccccn3)nn2)cc1", + "Clc1ccc(-c2ccc(SCc3cccnc3)nn2)cc1", + "Cc1nc(C(=O)Nc2cccc(-c3ccn[nH]3)c2)cc(C(F)(F)F)n1", + "COC(=O)Nc1nc2ccc(C(=O)c3ccc(F)cc3)cc2[nH]1", + "NC(=O)c1nc(-c2ccccc2)oc1Oc1ccccc1", + "COc1c(OC)c2nccc3c4ccccc4n(c1=O)c23", + "O=[N+]([O-])c1ccc2nc(COCc3nc4ccc([N+](=O)[O-])cc4[nH]3)[nH]c2c1", + "COc1cccc2oc(-c3ccccc3)cc(=O)c12", + "COc1ccc2c(=O)c(-c3ccccc3)coc2c1", + "COc1ccc2oc(-c3ccccc3)cc(=O)c2c1", + "COc1ccc(-c2cc(=O)c3ccccc3o2)cc1", + "COc1ccccc1-c1cc(=O)c2ccccc2o1", + "COc1c(-c2ccccc2)oc2ccccc2c1=O", + "COc1ccc2c(=O)cc(-c3ccccc3)oc2c1", + "COc1c(O)cc2oc(-c3ccc(O)cc3)cc(=O)c2c1O", + "COc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2O)cc1", + "COc1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)ccc1O", + "COc1c(O)cc2occ(-c3ccc(O)cc3)c(=O)c2c1O", + "COc1cc(O)cc2occ(-c3ccc(O)cc3O)c(=O)c12", + "COc1cc(CO)cc2c1C(=O)c1c(O)cc(O)cc1C2=O", + "COc1c(-c2ccc(O)cc2)oc2cc(O)cc(O)c2c1=O", + "COc1ccc(-c2cc(=O)c3c(O)c(O)c(O)cc3o2)cc1", + "COc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1O", + "COc1cc(O)c2c(=O)c(O)c(-c3ccc(O)cc3)oc2c1", + "O=C(NC[C@@H](O)c1cccc(Cl)c1)c1cn[nH]c1-c1ccc(Cl)s1", + "O=C(O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl", + "O=C(Cc1ccccc1Cl)NCc1cc(-c2ccco2)on1", + "O=C(Nc1ccc2c(c1)C(=O)NCCO2)c1cccc(Cl)c1", + "COc1cc(C)c2c(N)c(C(=O)c3ccc(Cl)cc3)oc2n1", + "COC(=O)COc1cccn2cc(-c3ccc(Cl)cc3)nc12", + "Clc1ccccc1C1Nn2c(Cc3ccccc3)nnc2S1", + "COC1=C(Cl)[C@](C)(O)c2c(oc(=O)c3c(O)cc(OC)cc23)C1=O", + "Cc1cccn2cc(C(=O)NCc3cc(F)cc(F)c3)nc12", + "Cn1cc(NC(=O)Nc2ccc(F)c(F)c2)c2ccccc21", + "O=C(NCc1cccc(O)c1)c1cc2cc(F)ccc2[nH]1", + "Cc1sc2ncnc(SCC(=O)c3ccccc3F)c2c1C", + "CCc1cc2c(SCC(=O)c3ccc(F)cc3)ncnc2s1", + "Cc1nc2cc(NC(=O)CSc3ccc(F)cc3)ccc2s1", + "Cn1nc2ccccc2c1-c1noc(-c2ccn(C)c(=O)c2)n1", + "Cn1nccc1C(=O)NCc1ccc(-c2nc(-c3cccs3)no2)s1", + "COc1cc2ncnc(Nc3ccc(O)c(Br)c3)c2cc1OC", + "NS(=O)(=O)c1cc(C(=O)OCCNC(=O)c2ccccc2)c(Cl)cc1Cl", + "Cn1cc(C(=O)NCCc2nc(-c3ccc(Cl)cc3)no2)c(C(F)F)n1", + "Cc1ccnc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(F)c(Cl)nc21", + "Cc1cc(C2CCCN2c2cnc3cc(F)c(F)cc3n2)no1", + "Cn1nc(-c2cccs2)cc1CNS(=O)(=O)c1ccc(OC(F)(F)F)cc1", + "FC(F)(F)c1ccccc1CNCc1ccc2c(c1)OCO2", + "COC(=O)CN1C(=O)N(c2ccc(C)c(F)c2)c2ncccc2S1(=O)=O", + "COc1ccc(-c2nc(Cc3ccccc3)no2)cc1", + "Cc1cccc2cc(C(=O)NCc3cccnc3)oc12", + "O=C(CN1Cc2ccccc2C1=O)Nc1ccccc1", + "COc1cc2ncc(-c3ccccc3)nc2cc1OC", + "COc1ccc(/C=C(/C#N)c2cccnc2)cc1OC", + "Cc1cc2ncc(-c3ccc(O)c(O)c3)nc2cc1C", + "Cc1nc2cc(NC(=O)c3ccccc3S(C)(=O)=O)ccc2s1", + "c1cc(-c2nc(C3(c4ccncc4)CCC3)no2)ccn1", + "O=C(NCc1ccccc1)c1cc(-c2ccncc2)n[nH]1", + "Cc1[nH]nc2ncc(NCc3ccc4occc4c3)cc12", + "CC1=NN(c2ccccc2)C(=O)C1N=Nc1ccccc1", + "CC(C)c1c(-c2ccccc2)nc2c(C#N)c[nH]n2c1=O", + "c1ccc(-c2nc(CCNc3ncnc4[nH]ncc34)co2)cc1", + "CCc1nn(-c2cc(Oc3ccccc3)ncn2)c(N)c1C#N", + "O=C(c1cnccn1)N1CCn2c(nnc2-c2ccccc2)C1", + "Nc1c(C(=O)N/N=C/c2cccnc2)cnn1-c1ccccc1", + "COc1ccc(/C=C/C(=O)c2ccccc2)cc1", + "COc1ccc(C(=O)/C=C/c2ccccc2)cc1", + "CNC(=O)Cn1cc(Nc2cc(Oc3ccccc3Br)ncn2)cn1", + "O=C(Cn1cnc2c(c1=O)CCCC2)Nc1ccc(Cl)c(Cl)c1", + "Cc1cc(S(=O)(=O)n2c(C)nc3ccccc32)c(C)cc1Cl", + "O=C(NCC1CC(=O)N(c2ccc(Cl)cc2)C1)c1cccs1", + "CCc1nc(C)cn1S(=O)(=O)c1ccc(Cl)c2ccccc12", + "O=C(c1ccc(OC(F)F)nc1)N1CCCC1c1ccncc1", + "O=C(c1cc2ccncc2c(=O)[nH]1)N1CCC2(CC1)CC2(F)F", + "O=C(Nc1cccc(OC(F)F)c1)c1ncnc2c1CCCC2", + "CNC(=O)Cc1ccc(NC(=O)Nc2c(F)cccc2F)cc1", + "O=C(c1ccccc1F)N1CCC(Oc2ncc(F)cn2)CC1", + "Cn1nncc1C(=O)Nc1ccc(OCc2ccncc2)cc1", + "Cc1onc(-c2ccccc2)c1C(=O)Nc1nncn1C1CC1", + "O=C(Nc1cn[nH]c1-c1ccccn1)c1noc2c1CCCC2", + "CCc1cccc(NC(=O)Cc2nnc(-c3cnccn3)o2)c1", + "c1ccc(-c2nc(-c3ccnc(N4CCOCC4)c3)no2)nc1", + "O=C(NCCOc1ccccc1)c1ccc(-n2cccn2)nn1", + "COc1ccccc1/C=N/NC(=O)Cn1nc2ccccc2n1", + "O=C(NCCc1ccccc1)Nc1ccc2[nH]nnc(=O)c2c1", + "COc1cc(N2CCN(c3ccc(C#N)cn3)CC2=O)ccn1", + "CCOC(=O)c1cnn(-c2ccc(-c3ccccc3)nn2)c1N", + "O=C(NCc1cccnc1)NCc1nccnc1-c1ccco1", + "O=c1nc(-c2ccccc2)[nH]c2nc(N3CCOCC3)ncc12", + "CCOc1ncccc1S(=O)(=O)NC(=O)c1ccc(-n2cnnc2)cc1", + "Cc1cnc(C(=O)NCCc2nc(-c3ccccn3)cs2)cn1", + "O=C(CNc1nc(-c2ccccn2)nc2sccc12)NC1CC1", + "CN(C)c1ncc(NC(=O)c2nc(-c3ccccc3)cs2)cn1", + "O=C(c1ccc2snnc2c1)N1CCN(c2ccccn2)CC1", + "Cc1occc1-c1nnc2sc(-c3cccc(N(C)C)c3)nn12", + "Cc1nnc(N2CC(NC(=O)c3ccc4ccccc4n3)C2)s1", + "Cn1cnc2c(NCC(c3ccsc3)c3ccco3)ncnc21", + "O=C(Cc1cccnc1)NC1CN(c2ncnc3ccsc23)C1", + "COc1c(O)ccc2c(=O)c3c(O)cc(O)c(OC)c3n(C)c12", + "CC(NC(=O)c1cccs1)c1cc2c(cc1Br)OCCCO2", + "CC1CN(C(=O)c2cc3cc(Br)ccc3oc2=O)CC(C)O1", + "O=C(Nc1ccccc1Cl)N1CCN(c2cnn3cnnc3c2)CC1", + "CC(C)n1cnc2c(NCc3cccc(C(F)(F)F)c3)ncnc21", + "CN(C)C=Nc1cc(=O)n(C2CC2)c(=O)n1-c1ccc(I)cc1F", + "Cc1cc(CNC(=O)[C@@H]2C[C@H]2c2ccc(F)cc2)ncn1", + "O=C(c1cccc(I)c1)N1CCN(c2ccccn2)CC1", + "Cc1ccc(-c2cn3c4c(sc3n2)CCCC4)cc1", + "COc1ccccc1Nc1nc(-c2sc(NC(C)=O)nc2C)cs1", + "COc1ccc(NC(=O)C(C)(C)Oc2ccc(Cl)cc2)cn1", + "COc1ccc(CCNC(=O)c2cccnc2Cl)cc1OC", + "O=C(Cc1ccc(Cl)cc1)NCCCNC(=O)c1ccco1", + "O=C(CSc1ccc(N2CCCC2)nn1)Nc1ccc(Cl)cc1", + "Cc1nc2sc(C(c3ccccc3Cl)N3CCCC3)c(O)n2n1", + "Cc1cc(C(=O)NOCCO)c(Nc2ccc(I)cc2F)n(C)c1=O", + "CCC(Sc1ncnc2c1nnn2-c1ccc(OC)cc1)C(=O)OC", + "CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(COC(C)=O)CSC12)c1csc(N)n1", + "CO/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1", + "CO/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]12)c1csc(N)n1", + "CC(C)(Cc1ccccc1Cl)NC(=O)Cn1ccc(C(=O)O)n1", + "CCC(NC(=O)C(C)n1cccn1)(C(=O)O)c1ccc(Cl)cc1", + "Cc1nn(C)c(C)c1C(=O)NC(CC(=O)O)c1cccc(Cl)c1", + "CCCC(C(=O)NCc1cc(=O)[nH]c(=O)[nH]1)c1ccc(Cl)cc1", + "COc1ccc(Cl)cc1-c1cc(NC(=O)CC2CCOC2)n[nH]1", + "O=C(Nc1cc(-c2cccc(Cl)c2)on1)NC1CCC(O)CC1", + "O=C(C1CN(c2nc3cc(Cl)ccc3o2)CCO1)N1CCCC1", + "Cc1cnc2n(c1=O)C(CC(=O)N1CC(Cn3cc(Cl)cn3)C1)CS2", + "COc1ccc(S(=O)(=O)N2CCC(S(=O)(=O)Cc3ccco3)C2)cc1Cl", + "Cc1cc(CNc2nccc(C(F)(F)F)n2)cc(N2CCCC2)n1", + "Cc1ncnc(N2CCN(c3ccc(C(F)(F)F)nc3)CC2)c1C", + "O=C(c1nc(C(F)(F)F)n2c1CCCC2)N1CCN(c2nccs2)CC1", + "CCCc1nnsc1C(=O)NCCc1nc(C2CC2)cc(C(F)(F)F)n1", + "O=C(CCc1ccccc1F)NC1CCN(c2nccs2)C1", + "Cc1cc(=O)n(Cc2cccc(F)c2)c(N2CCSCC2)n1", + "Cc1cnc(C(=O)N2CCN(c3ncncc3C)CC2)c(F)c1", + "CCCCn1nnnc1NCc1ccc(-c2ccc(F)cc2)o1", + "Cc1nnc2ccc(N3CCN(c4ncnc5c4ncn5C)CC3)nn12", + "CSC(=Nc1ccc(C)cc1)Nc1ccc(C)cc1", + "Cc1cc(N2CC3COCC(C2)O3)nc(-c2cccnc2)n1", + "CN(Cc1cccc(=O)[nH]1)C(=O)Nc1cccc(C2CC2)n1", + "NC(=O)C1(O)CCN(c2ccnc(-c3ccccc3)n2)CC1", + "O=C(Cc1noc(C2CC23CCNC3)n1)Nc1ccccc1", + "Cc1cnc(NCCN2Cc3ccccc3OCC2=O)nc1", + "Cc1n[nH]c(C)c1NC(=O)C1CC(=O)N(c2ccccc2)C1", + "O=C1NCCC1(c1nc(-c2ccncc2)no1)C1CCCC1", + "O=c1c2[nH]c3ccccc3c2cnn1CCN1CCOCC1", + "O=C(NC12CCCC1NCC2)c1coc(-c2ccccn2)n1", + "O=C(Nc1cnn(Cc2ccncc2)c1)C1CC12CCOC2", + "CC(C)[C@@H](C(=O)Nc1cn[nH]c1)N1Cc2ccccc2C1=O", + "O=C(c1cccc(Cn2ccnn2)c1)N1C[C@H]2COC[C@H]2C1", + "O=C(CCNNC(=O)c1ccncc1)NCc1ccccc1", + "COCc1cncc(-c2cnc3c(c2)CCCN3C(N)=O)c1", + "O=C(NCC(=O)N1CCCC1)Nc1ccc2cnccc2c1", + "c1cnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc1", + "CN1CCN(c2nc(C(=O)O)cc(-c3ccccc3)n2)CC1", + "CCSc1nnc(NC(=O)C2CCC(=O)N2S(=O)(=O)c2ccc(C)cc2)s1", + "c1nc(N2CCC(c3nncn3C3CC3)CC2)c2ccsc2n1", + "CCc1nc(N2CCN(c3ncccn3)CC2)c2ccsc2n1", + "CCN(CC)Cc1nnc2sc(-c3c[nH]c4ccccc34)nn12", + "C=CC(C)(C)c1cc2cc(OC)c(OC)cc2oc1=O", + "COc1cc2oc(=O)ccc2c(OC)c1CC=C(C)C", + "CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1", + "CN(C)CC[C@@H](c1ccc(Cl)cc1)c1ccccn1", + "O=C(NCCn1cccn1)c1ccc(N2CCCCS2(=O)=O)cc1Cl", + "CN(c1ncc(Cl)cn1)C1CCN(c2ncnc3c2ncn3C)CC1", + "CC1(NC(=O)NCc2ccc(-n3ccnc3)c(F)c2)CCOC1", + "O=C(Nc1cnn(-c2ccccc2F)c1)NC1CCC(O)CC1", + "Cc1cc(N2CCC(Oc3ncccc3F)CC2)nc(CO)n1", + "CCn1cnnc1NC(=O)C1(c2cccc(F)c2)CCOCC1", + "Cn1nc(NC(=O)N2CCCC2CO)cc1-c1ccc(F)cc1", + "Cn1c(N2CCN(c3ccccc3F)CC2)cc(=O)n(C)c1=O", + "Cc1cc(F)ccc1C(O)Cn1cc(CN2CCCC2=O)nn1", + "CSCc1cnc(CNc2ccc3c(c2)CCCC(=O)N3)s1", + "Cc1ccc(C)c(NC(=S)NNC(=O)c2csc(C)c2C)c1", + "CCc1c(C(=O)NNC(=S)NCc2ccccc2)csc1C", + "CCc1c(C(=O)NNC(=S)Nc2ccccc2C)csc1C", + "CCSc1nnc(NC(=O)C2(c3ccccc3)CCCC2)s1", + "O=C(Cc1cccs1)NCC1(c2cccs2)CCOCC1", + "O=C(NCCc1ccc(-c2ccsc2)s1)C1CCOCC1", + "CSCCC(O)CNC(=O)c1ccc(-c2ccsc2)cc1", + "Cc1ccc(C)c(S(=O)(=O)N2CCC(c3cccs3)C2)c1", + "Cc1csc(C(=O)NC(c2cccs2)C2CCOCC2)c1", + "COc1ccc(S(=O)(=O)NC2(c3noc(C)n3)CCCCC2)cc1Br", + "O=S(=O)(NCCN1CCN(c2ccc(Cl)cc2)CC1)c1cccs1", + "COC(=O)C1CCN(c2nnnn2CCc2ccc(Cl)cc2)CC1", + "Cn1cnnc1NC(=O)CSc1cccc(Cl)c1N1CCCCC1", + "O=C(C1CCC1)N1CCC(c2ccccc2Cl)S(=O)(=O)CC1", + "CC(C)(C)c1ncnc(N2CCN(c3ncncc3F)CC2)c1F", + "O=C(CCc1ccccc1)N(CC(F)(F)F)C1CCOCC1", + "CNC(=O)NC1CN(c2nc(-c3ccncc3)nc(C)c2C)C1", + "Cc1cc(C)n2ncc(-c3noc(CCC4CCNC4)n3)c2n1", + "C[C@@H]1CN(Cc2cn(-c3ccc4nc[nH]c4c3)nn2)C[C@H](C)O1", + "CNc1nc(C)cc(C(=O)N2CCN(c3ccccn3)CC2)n1", + "NC(=O)c1cnccc1N1CCC(c2nnc3n2CCC3)CC1", + "COc1ccc2[nH]c(CN3CCC(c4ncc[nH]4)CC3)nc2n1", + "C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12", + "Cc1nn(C)c(C)c1-c1cc(C(=O)NCCn2cccc2)[nH]n1", + "Cc1cc(C)cc(Nc2nc(NCCO)c3cnn(C)c3n2)c1", + "COc1cc(N2CCN(c3ccnc(C4CC4)n3)CC2)ncn1", + "COc1ccnc(N2CCN(c3cc(C4CC4)ncn3)CC2)n1", + "CN(C)c1nc(N2CCCC2)ncc1NC(=O)c1cccnc1", + "CC(C(=O)N1CC2CN(c3ncccn3)CC2C1)n1cccn1", + "O=C(c1cnccn1)N1CCCCC1c1nncn1CC1CC1", + "O=C(Nc1cnn(-c2ncncc2N2CCCCC2)c1)C1CC1", + "CC(C)n1ccc2c(NC(=O)CCCn3cnnn3)cccc21", + "CN(C(=O)c1ccnn1C)C1CN(c2cc3c(nn2)CCC3)C1", + "Cc1cc(N(C)C)nc(N2CCN(c3ccc(Cl)cn3)CC2)n1", + "CSc1nc(C)cc(N2CCC(N(C)c3ncc(Cl)cn3)CC2)n1", + "O=C(Nc1cc(F)ccc1F)N1CCCC(N2CCCC2)C1", + "CN(C(=O)C1CCC(F)(F)CC1)C1CN(c2ccccn2)C1", + "CC1(C)CCCNC1C(=O)NCc1ccccc1OC(F)(F)F", + "CC(C)CC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1", + "Cc1cccnc1OCC1CCN(C(=O)CCC(F)(F)F)CC1", + "CCOc1ccc(NC(=O)CN2CCC(C(F)(F)F)CC2)cc1", + "CCS(=O)(=O)N1CCC(NC(=O)NCc2ccc(F)cc2C(F)(F)F)CC1", + "CC(C)c1nc(N2CCN(C(=O)Cn3cccn3)CC2)[nH]c(=O)c1F", + "CC(C)c1nc(N2CCN(C(=O)c3cn(C)cn3)CC2)[nH]c(=O)c1F", + "CCC(CC)c1nnc(NC(=O)CS(=O)(=O)Cc2ccccc2)s1", + "Cc1cc(C)c2sc(NC(=O)C3CCCCN3S(C)(=O)=O)nc2c1", + "O=C(CCCSc1nc2sc3c(c2c(=O)[nH]1)CCCC3)NCCO", + "COc1ccc2sc(N3CCCN(S(=O)(=O)C4CC4)CC3)nc2c1", + "COCc1ccoc1C(=O)N[C@@H]1CC(Cn2cccn2)C[C@H]1O", + "COCc1ccc(C(=O)N[C@@H]2CC(Cn3ccnc3)C[C@H]2O)o1", + "COC(=O)c1cnc2c(c1)CCCN2C(=O)N1CCCC(O)C1", + "COc1ccc(C(=O)NC2(C)CCOC2)cc1N1CCNC1=O", + "CC(C)N(C)C(=O)N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O", + "Nc1cc(C(=O)N2CCOCC2)cc(C(=O)N2CCOCC2)c1", + "COc1cc(C(C)=O)ccc1OCC(O)Cn1nc(C)nc1C", + "Cc1ccn2c(=O)c(C(=O)NCCCOC(C)C)c(O)nc2c1", + "COc1cc(C(=O)NCCCn2ccnc2)cc(OC)c1OC", + "CCC(CC)C(=O)Nc1nonc1-c1ccc(OC)c(OC)c1", + "OC1CN(CCCOCCc2ccc3sccc3c2)C1", + "O=C(CCn1cc(Br)cn1)NC12CC3CC(CC(C3)C1)C2", + "O=C(Nc1ccn(CC(=O)N2CCOCC2)n1)C1CCC(F)(F)CC1", + "CC1CN(C(=O)c2ccncc2C(F)(F)F)CCN1CC(C)(C)O", + "CC1CCN(CCCC(=O)c2ccc(F)cc2)CC1", + "Cc1ccccc1CC(C)(C)NC(=O)C1CCC(=O)N1", + "Cc1cccc(C)c1CCNC(=O)C1CCNC(=O)C1", + "CCc1cc(NC(=O)C2(C)CCC(=O)NC2)ccc1C", + "O=C(NCC1CCOCC1)NC1(c2ccccc2)CC1", + "COC1(CC(=O)N[C@@H]2Cc3ccccc3[C@H]2N)CCC1", + "N[C@@H]1CN(C(=O)C2CCOCC2)C[C@H]1c1ccccc1", + "CC[C@@H](C)[C@@H](CO)NC(=O)c1ccc2ccn(C)c2c1", + "COc1cc(OC2C(C)(C)C(N)C2(C)C)ccc1C#N", + "NC12CCCC(NC(=O)OCc3ccccc3)(CC1)C2", + "O=C(O)C1CCCN(S(=O)(=O)N(Cc2ccccc2)C2CC2)C1", + "C=C1CCN(C(=O)c2ccc(OC)c(S(=O)(=O)N(C)C)c2)CC1", + "COc1c(C)cc(S(=O)(=O)N2CCN(C(=O)C3CC3)C2)cc1C", + "CC(=O)N1CCCC(C(=O)NS(=O)(=O)c2ccc(C)c(C)c2)C1", + "COc1ccc(C2NC(C(=O)O)CS2)cc1CN1CCOCC1", + "CSCCC(NC(=O)CCNC(=O)c1ccc(C)cc1)C(=O)O", + "CC(C)S(=O)(=O)c1cccc(C(=O)N2CCNC(=O)C2(C)C)c1", + "CC(=O)NCC(=O)N1CCC(S(=O)(=O)Cc2ccccc2)CC1", + "CC(C)CS(=O)(=O)C1CN(C(=O)CNC(=O)c2ccccc2)C1", + "CCOc1cc(C(=O)NC2=NCCS2)cc(OCC)c1OCC", + "CN1CCOc2ccc(NS(=O)(=O)C3CCCCC3)cc2C1=O", + "COc1ccc(N2CCCS2(=O)=O)cc1NC(=O)C1CCCC1", + "CC(C)C(=O)N1CCc2cc(S(=O)(=O)N3CCOCC3)ccc21", + "COc1cc(C(=O)NC(=S)N2CCCCC2)cc(OC)c1OC", + "COC(=O)c1cc(OC)c(OC)cc1NC(=S)N1CCCCC1", + "Cc1oc(C(=O)N2CCC[C@H](C(=O)O)C2)cc1S(=O)(=O)N1CCCC1", + "CC(NC(=O)C1(C(=O)O)CCOCC1)c1cccc(NS(C)(=O)=O)c1", + "NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1", + "NC(=O)C1CCCN1C(=O)C(Cc1cnc[nH]1)NC(=O)C1CCC(=O)N1", + "COc1cc(NC(=S)NC2CCCCCC2)c(OC)cc1Cl", + "Cc1cc(F)ccc1S(=O)(=O)NC1CCN(C2CCOCC2)C1", + "c1ccc(-n2nnnc2SCCNCC2CCCCC2)cc1", + "O=S(=O)(CCO)c1ccc(CNC2CCC23CCC3)cc1", + "CC(C)(C)NC(=O)c1ccc(S(=O)(=O)C2CCCC2)cc1", + "CCc1cccc(CC(=O)N2CCC(CS(C)(=O)=O)C2)c1", + "Cc1cccc(CC(=O)N2CC(S(=O)(=O)CC(C)C)C2)c1", + "CCC(C(=O)N1CCC(S(C)(=O)=O)CC1)c1ccccc1", + "CN(CC1COCCO1)C(=O)C1(c2cccs2)CCCC1", + "CCCCOc1ccc(C(=S)N2CCOCC2)cc1OC", + "O=C(NCC1(O)CCOCC1)C1(c2cccs2)CCCC1", + "CC1C(=O)OCC2=CC[N+]3([O-])CCC(OC(=O)C(C)(O)C1(C)O)C23", + "CS(=O)(=O)NCC1CCCCN1C(=O)NCCc1ccc(Cl)cc1", + "Cc1c(C(=O)N2CCC(F)(F)C(CO)C2)nnn1CC1CCCC1", + "CCn1nccc1[C@@H]1OCC[C@H]1C(=O)N1CCN(CC(F)F)CC1", + "O=S(=O)(c1ccccc1O)N1CCC(CN2CCCC2)CC1", + "CN(CC(=O)N1CCCCC(c2ccccc2)C1)S(C)(=O)=O", + "O=S(=O)(Cc1ccccc1)N1CCN(CC(O)C2CC2)CC1", + "COc1cccc(CN2CCCC(NS(=O)(=O)C3CC3)C2)c1", + "O=S(=O)(CCc1ccccc1)NC1CN(C2CCOCC2)C1", + "Cc1cccc(N(CC(=O)NC2CCCC2)S(C)(=O)=O)c1C", + "COC1(CNC(=O)NCCOc2ccccc2)CCSCC1", + "CN(c1ccc(C(=O)NC2CCCCCC2)cc1)S(C)(=O)=O", + "CCOC(=O)c1c(NC(=O)NC2CCCCC2)sc(C)c1C", + "COc1cccc(N2CCN(CC3CCS(=O)(=O)C3)CC2)c1", + "CC(C)(C)c1ccc(NC(=O)N2CCC(S(C)(=O)=O)C2)cc1", + "CCN1C(=O)CCc2cc(NS(=O)(=O)CCOC(C)C)ccc21", + "CN(C1CCCCC1)S(=O)(=O)Nc1cccc(CCC(=O)O)c1", + "CC(C)NS(=O)(=O)c1ccc(C(=O)N2CCC(C)C(O)C2)cc1", + "CCOC(=O)c1cc(CC)sc1NC(=O)CCN1CCOCC1", + "Cc1ccc(N(CC(=O)NCC2CCCO2)S(C)(=O)=O)cc1C", + "CC(C)(C)C(=O)Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1", + "CCCNS(=O)(=O)c1ccc(CCC(=O)N2CCOCC2)cc1", + "Cn1ncc(C2CC2)c1CNC(=O)C1NCC12CCCC2", + "CC(C)(C)c1cc2c(N3CCC(CO)CC3)nccn2n1", + "COCCN1CCC(NCc2ccc3nc[nH]c3c2)CC1", + "O=C(N[C@@H]1C[C@H]1C1CCCCC1)C1CCCn2ncnc21", + "CCC1(C)CCN(C(=O)c2cnc(C3CC3)nc2N)CC1", + "O=C(CCc1cnccn1)NC1CCN(CC2CC2)CC1", + "COc1cncc(N2CCN(CC(=O)N3CCOCC3)CC2)c1", + "Cn1cc(N2CC(C(=O)N3CCOCC3(C)C)CCC2=O)cn1", + "CCN1C(=O)C2CN(Cc3nc(C(C)(C)C)co3)CCN2C1=O", + "CC(NC(=O)C1CCCCC1)C(=O)NCc1nc(C2CC2)no1", + "COC(=O)c1nccc(NCCNC(=O)CC2CCCCC2)n1", + "CCNC(=O)CN1CCCN(C(=O)c2cccn(C)c2=O)CC1", + "CC(NC(=O)CNC(C)(C(N)=O)c1ccccc1)C(=O)N(C)C", + "CCc1cnc(OC2CCN(C(=O)N3CCOCC3)CC2)nc1", + "Cc1cc(=O)n(CC(=O)NC2CCCC2)c(N2CCOCC2)n1", + "Cc1cnc(OC2CCN(C(=O)NCC3CCCO3)CC2)nc1", + "O=C(c1ccc(N2CCN(CCO)CC2)nc1)N1CCOCC1", + "Cc1cnc(OCC2CCCN(C(=O)N3CCOCC3)C2)nc1", + "COc1nn(C)cc1C(=O)N1CCC(C(=O)N2CCCC2)CC1", + "CC(C)(C)OC(=O)N1CCN(c2nc(C3CC3)cc(=O)[nH]2)CC1", + "Cc1cc(C)n(-c2ccnc(NC3CCN(S(C)(=O)=O)CC3C)n2)n1", + "CC(C)c1nnc(CNc2ccc(S(=O)(=O)N3CCCC3)cn2)n1C", + "C[C@@H]1CC[C@H](O)/C=C/C(=O)O[C@H](C)CC[C@H](O)/C=C/C(=O)O1", + "CC(C)(C)n1cc(C(=O)NC2(C(=O)O)CCCCCC2)cn1", + "CCc1nc(CNC(=O)NC2CCOC23CCCCC3)co1", + "COCC(C)(C)C(=O)N1CCCC(c2noc(C3CC3)n2)C1", + "COCC1(O)CCN(C(=O)c2ccn(C3CCCC3)n2)CC1", + "COc1cc(NC2CCCN(C(=O)N(C)C)C2)cc(OC)c1", + "Cc1cnc(COCC(=O)N2CCC3(CCCN3C)CC2)o1", + "COc1ccc(CNC(=O)N2CCC(O)CC(C)(C)C2)nc1", + "CN(C)c1ccc(C(=O)NCCCCCCC(=O)NO)cc1", + "CC1CCCCC12NC(=O)N(CC(=O)NC1CCCC1)C2=O", + "Cc1ccc(OCC2CCN(C(=O)OC(C)(C)C)CC2)nn1", + "CC(=O)Nc1ccc(OCC(O)CN2CCN(C)CC2)cc1", + "COc1ccccc1N1CCN(S(=O)(=O)N2CCC(C)C2)CC1", + "CC(C)NS(=O)(=O)c1ccc(NC(=O)NC2CCCCC2)cc1", + "Cc1ccc(OC2CCCN(S(=O)(=O)C3CCCCC3)C2)nn1", + "Cc1noc(C)c1C(=O)NCC1(N2CCSCC2)CCOCC1", + "CC(C)(C)c1ccc(OCC2CCN(S(=O)(=O)C3CC3)C2)nn1", + "CCCCOc1ccc(CNC2(C)CCS(=O)(=O)C2)cc1", + "CCCCOc1ccc(S(=O)(=O)N2CCCCCC2)cc1", + "COc1c(C)cc(S(=O)(=O)N2CCCCCC2)c(C)c1C", + "CCOc1ccc(S(=O)(=O)N(CC)C2CCCCC2)cc1", + "COCCCNS(=O)(=O)c1ccc(C2CCCCC2)cc1", + "COc1c(C)cc(S(=O)(=O)N2CC(C)CC(C)C2)cc1C", + "COCCn1c(C2CCC2)nnc1N1CCOC2(CCC2)C1", + "CCN(CC)CC1CCN(C(=O)Nc2ccn(C)c(=O)c2)C1", + "CC(C)(C(=O)Nc1cc(C2CCCC2)[nH]n1)N1CCOCC1", + "CC1CCCC(C(=O)N2CCCC(O)(Cn3ccnn3)C2)C1", + "Cc1nc(C(=O)NCC2(N3CCCCC3)CCCCC2)no1", + "CC(C)[C@H](N)C(=O)NCC(=O)NCCN(C)c1ccccc1", + "Cc1cc(NC(=O)CN2CCN(CC3(C)CCC3)CC2)no1", + "Cc1cnc(N(C)C2CCCN(CC3COCCO3)C2)nc1", + "COc1ccc(CN2CCN(C(=O)NC(C)(C)C)CC2)cn1", + "Cc1nc2c([nH]1)CC(C(=O)NCCCN1CCOCC1)CC2", + "Cc1nn(C)c(C)c1C(=O)NCC1(N2CCOCC2)CCC1", + "CN(C)c1ccc(NC(=O)CN2CCN(CCO)CC2)cc1", + "CCC(C)C(C(=O)Nc1n[nH]c(CCC2CCCC2)n1)n1cnnn1", + "CCNc1nc(NCC)n2c(SCC(=O)NC3CCCCC3)nnc2n1", + "CC12CC3CC(C1)CC(C(=O)N1CCN(S(N)(=O)=O)CC1)(C3)C2", + "Cc1nc(C2(NCCSC3CCCCC3)CCCC2)no1", + "CCCCC(CC)C(=O)Nc1nnc(CC2CCCC2)s1", + "CCOC(=O)c1cn(CCN2CCN(C(=O)OC(C)(C)C)CC2)nn1", + "Cc1nc(CN2CCN(C(=O)NC3CCN(C)CC3)CC2)cs1", + "CCCCn1ncc(NC(=O)NCC2CCOC(C)C2)c1C", + "NC(=O)CC1CCN(C(=O)NC2CCN(C3CC3)CC2)CC1", + "CC(C)CC(=O)N1CCC(NC(=O)NC2CCOCC2)CC1", + "CNC(=O)C1CCC(NC(=O)NC2CCCCC2CO)CC1", + "COCC1(O)CCN(C(=O)NC2CCN(C3CC3)CC2)CC1", + "NC(N)=NCCC[C@H](N)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)O", + "CC1(C)CCC(C)(C)N(C(=O)COC2CCNCC2)C1", + "FC(F)(F)c1nnc2c(Sc3ccccc3)nc3ccc(Cl)cc3n12", + "Fc1ccc(-c2nc(-c3cn(-c4ccc(F)cc4)nn3)no2)cc1", + "Cc1cc(C(F)(F)F)nc2sc(C(=O)c3ccc(F)cc3F)c(N)c12", + "O=C(O)Cc1nn(Cc2nc3cc(C(F)(F)F)ccc3s2)c(=O)c2cscc12", + "Brc1ccc(-c2cn3c(ccc4ccccc43)n2)cc1", + "COc1ccc(C(=O)c2c[nH]c3cc(F)c(F)cc3c2=O)cc1", + "O=c1c2cc(-c3ccccc3)sc2ncn1N=Cc1ccco1", + "COc1cccc2c1cc1c3c(cc4c(c32)OCO4)C(=O)N1", + "O=C(OCc1cc(-c2ccco2)on1)c1cc2ccccc2o1", + "O=C1CC2Sc3ccccc3N=C2N1Cc1c(Cl)cccc1Cl", + "Cc1cc(=O)n(Cc2ccc(Cl)cc2Cl)c2ccccc12", + "OC(Cc1ccc2ccccc2n1)c1ccc(Cl)c(Cl)c1", + "COC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1c(Cl)cccc1Cl", + "Cc1cc(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)n(-c2ccccc2)n1", + "Fc1cc(CNc2ncnc3[nH]ncc23)ccc1Oc1cccnc1", + "Cc1ccc2ncnc(Oc3ccc(-n4cncn4)cc3)c2c1", + "Nc1ncnc2n[nH]c(-c3ccc(Oc4ccccc4)cc3)c12", + "COc1ccc(-c2nc3nccc(-c4ccncc4)n3n2)cc1", + "COc1ccc(-c2nc3nccc(-c4cccnc4)n3n2)cc1", + "Cc1ccc(-n2nnnc2-c2c[nH]c3ccccc3c2=O)cc1", + "Cc1ccc(-c2nc(-c3ccc(-n4cccn4)nc3)no2)cc1", + "O=c1c2nnn(Cc3ccccc3)c2ncn1-c1ccccc1", + "c1ccc(OCc2nc3nccc(-c4cccnc4)n3n2)cc1", + "Cn1cc(-c2nnnn2-c2ccccc2)c(=O)c2ccccc21", + "Cc1nc(-c2ccccc2)sc1C(=O)OCC(=O)c1cccs1", + "CC1(C)OB(O)c2cc(NC(=O)c3ccc(F)cc3C(F)(F)F)ccc21", + "CCN1C(=O)Cc2cc(NC(=O)c3c(F)cccc3Cl)ccc21", + "O=C(NCc1cccc(Cl)c1)c1cccn1-c1cccnc1", + "O=c1c(Cl)c(NCc2ccccc2)cnn1-c1ccccc1", + "C/C(=N\\NC(=O)c1ccc(Cl)cc1)c1ccc2[nH]ccc2c1", + "CCc1nc2ccccc2c(=O)n1/N=C/c1ccc(Cl)cc1", + "Cc1nc2ccc(NC(=O)c3ccc(Cl)cc3)cc2nc1C", + "N#Cc1cnc(N2CCN(c3nc4ccccc4s3)CC2)c(Cl)c1", + "Clc1cccc(N2C=Nn3c(nnc3SCc3ccccc3)C2)c1", + "CCOC(=O)Cn1cc(-c2nc(-c3ccccc3F)no2)ccc1=O", + "O=C(Nc1cc(C2CC2)[nH]n1)c1ccc(=O)n(-c2ccc(F)cc2)n1", + "Cc1cc(=O)nc(SCC(=O)c2cccc3ccccc23)[nH]1", + "Cn1c2c(s/c1=N/C(=O)c1ccco1)CCc1ccccc1-2", + "c1ccc2c(c1)CCN(c1nc3cc4c(cc3s1)OCO4)C2", + "Cc1nnc(SC(C(=O)O)c2ccccc2)c2ccccc12", + "O=C(Nc1cc(-c2ccsc2)no1)C1(c2ccccc2)CC1", + "COc1ccc(NC(=O)c2ccc(-c3ccsc3)nc2)cc1", + "Cc1cc(S(=O)(=O)Nc2cccc(C(=O)O)c2)c2ncccc2c1", + "Cc1cc(C(=O)O)ccc1NS(=O)(=O)c1ccc2ncccc2c1", + "COC(=O)c1sccc1NC(=O)COc1cccc2cccnc12", + "Cc1ccccc1-c1nsc(SCC(=O)c2ccccc2)n1", + "NC(=O)CSc1nnc(CN2c3ccccc3Sc3ccccc32)o1", + "c1ccc(CCc2nc3nccc(-c4ccsc4)n3n2)cc1", + "Cc1cccc(-c2nc3n(n2)N=C(c2ccccc2)CS3)c1", + "C1=C(c2ccccc2)Sc2nnc(-c3ccccc3)n2NC1", + "Cc1nc(-n2cnc3ccccc32)c2c3c(sc2n1)CCC3", + "Cn1c2ccccc2c2nnc(SCc3ccccc3)nc21", + "Cc1nc(SCc2nc3ccccc3[nH]2)c2ccccc2n1", + "Cc1cc(C)n(-c2ncnc3sc(-c4ccccc4)cc23)n1", + "Cc1ccc(NC(=O)c2nnn(Cc3ccc(F)cc3)c2N)c(Br)c1", + "CC(Sc1nc2ccccc2[nH]1)C(=O)N/N=C/c1cc(Br)ccc1O", + "CCc1ccc(NC(=O)COC(=O)c2c(F)cccc2F)cc1", + "Cc1ccc(-n2cnc(N)c2C(=O)c2ccccc2)cc1", + "Cc1ccc2c(c1)C(=O)N(C(C)C(=O)Nc1cccnc1)C2=O", + "O=C(NCC(C(=O)O)c1ccccc1)c1cnn2ccccc12", + "COc1ccc(NC(=O)c2cnc3c(C)cccn3c2=O)cc1", + "COc1ncccc1C(=O)NCc1ccnc(-c2ccco2)c1", + "COc1ccc(C2(c3nc(-c4ccc(=O)[nH]c4)no3)CC2)cc1", + "Cc1ccc2nc(C(=O)NCc3ccc4c(c3)OCO4)cn2c1", + "Cn1nc(CNC(=O)c2ccc3c(c2)OCO3)c2ccccc21", + "COc1ccccc1NC(=O)c1cnc2ccc(C)cn2c1=O", + "O=C(CCn1c(=O)oc2ccccc21)N/N=C/c1ccccc1", + "O=C1c2ccccc2C(=O)N1CCn1nc(C2CC2)ccc1=O", + "Cn1cccc(C(=O)NCc2cc(-c3ccccc3)on2)c1=O", + "O=C1CC(c2noc(-c3ccco3)n2)CN1Cc1ccccc1", + "O=C(NCCNC(=O)c1cc2ccccc2o1)c1ccccn1", + "O=C1CC2(CCN(C(=O)c3cnccn3)C2)Oc2ccccc21", + "COc1ccc(-c2cc(CNC(=O)c3ccncc3)no2)cc1", + "COC(=O)c1ccccc1NC(=O)CSc1[nH]c(=O)cc(C)c1C#N", + "COc1cc(OC)cc(C(=O)Nc2ccc3sccc3c2)c1", + "COc1cccc2cc(C(=O)Nc3ccccc3SC)oc12", + "CC(=O)Nc1ccc(OC2(C)OC(=O)c3ccccc3O2)cc1", + "CC(=O)Nc1ccc(OC(=O)c2ccccc2OC(C)=O)cc1", + "CCOC(=O)c1ccccc1NC(=O)c1ccc2c(c1)OCO2", + "CCOC(=O)c1oc2ccc(NC(=O)c3ccco3)cc2c1C", + "COc1cc(OC)cc(C(=O)Nc2ccc3c(c2)COC3=O)c1", + "O=C(NCCC(O)c1ccco1)c1cc(=O)c2ccccc2o1", + "Cc1cc(OC2CN(C(=O)COc3ccc(Cl)cc3)C2)cc(=O)o1", + "COc1cc2oc(=O)c(CC(=O)NC3C=CS(=O)(=O)C3)c(C)c2cc1Cl", + "O=C(NCC(O)Cc1ccccc1)c1cccc(C(F)(F)F)c1", + "O=C(Cc1ccccc1)NCCOc1cccc(C(F)(F)F)c1", + "O=C1CCC(NC(=O)CCc2ncc(-c3ccc(F)cc3)o2)C(=O)N1", + "O=C(NCc1ccc(F)cc1)N1CCc2nc3cc[nH]n3c(=O)c2C1", + "Cc1ccc(-n2nnc(C(=O)NCCOc3ccc(F)cc3)n2)cc1", + "CN(C(=O)COc1ccc(F)cc1)C1CN(c2nccnc2C#N)C1", + "Cc1sc(-n2cnnn2)c(C(=O)NCc2cc(F)cc3c2OCOC3)c1C", + "Cc1ncc(-c2ccc(NS(=O)(=O)c3ccccc3C)cc2)o1", + "COc1ccc(-c2noc(CSc3ccccc3)n2)cc1OC", + "CCOC(=O)c1sc2nc(Cc3ccccc3)[nH]c(=O)c2c1C", + "COc1cccc(C(=O)Cn2cnc3sc(C)c(C)c3c2=O)c1", + "Cc1cc(C)c(C(=O)CSc2nnc(-c3ccco3)o2)c(C)c1", + "COc1cccc2sc(N(Cc3ccco3)C(=O)C3CC3)nc12", + "CCOc1ccc(S(=O)(=O)Nc2cccc3cccnc23)cc1", + "c1coc(Cn2ccnc2SCC2COc3ccccc3O2)c1", + "Cc1ccc(S(=O)(=O)N(Cc2ccco2)c2ccccn2)cc1", + "COc1ccc(-c2cc(CC(=O)NCc3cccs3)no2)cc1", + "CCOC(=O)c1cccc(Oc2ncnc3sc(C)c(C)c23)c1", + "COc1ccc(S(=O)(=O)NCc2ccccn2)c2ccccc12", + "O=C1OC2(CCN(C(=O)Nc3cccs3)CC2)c2ccccc21", + "COc1ccccc1NC(=O)CC1Sc2ccccc2NC1=O", + "Cc1ccc2nc(NC(=O)C3C4CC5OC(=O)C3C5C4)sc2c1", + "COc1ccccc1CNC(=O)Cc1cc(-c2cccs2)on1", + "O=C(NCC(c1ccco1)c1cccs1)c1cc(C2CC2)on1", + "O=C(c1cc(-c2ccco2)on1)N1CCC(c2cccs2)CC1", + "CCOC(=O)c1sc(C)c2c(=O)n(Cc3ccccc3)cnc12", + "O=C(Cn1c(=O)oc2ccccc21)NCC1(c2ccsc2)CC1", + "CC(Oc1ccccc1)C(=O)NCc1cc(-c2cccs2)on1", + "CCOc1ccc2cc(S(=O)(=O)Nc3ccncc3)ccc2c1", + "COc1ccc(CC(=O)NCc2cc(-c3cccs3)on2)cc1", + "O=C(N/N=C/c1cccc(OC2CSC2)c1)c1ccccc1O", + "COc1ccc2[nH]cc(CCNC(=O)c3cc(=O)cco3)c2c1", + "COc1c(C)cccc1C(=O)Nc1ccc2c(c1)NC(=O)CO2", + "COC(=O)c1ccc(C(=O)N2CC(Oc3cccnc3)C2)cc1", + "O=C(Nc1ccccc1)OCC1CN(c2ccccc2)C(=O)O1", + "CCOC(=O)c1c2ccc(OCC(N)=O)cc2n2ccccc12", + "COc1ccc(-c2nc3ccc(NC(C)=O)cc3o2)cc1OC", + "COc1ccc(OC)c(NC(=O)Cc2noc3ccccc23)c1", + "O=C(c1cccc2c1OCCO2)N1CC(Oc2ccncc2)C1", + "Cc1ccccc1OCC(=O)NCc1cc(-c2ccco2)on1", + "CC(=O)Nc1ccc(NC(=O)c2cccc3ncn(C)c23)cc1", + "COCC#CCn1cnc2c(cnn2-c2ccc(C)cc2)c1=O", + "Cc1c(NC(=O)c2cccnc2)c(=O)n(-c2ccccc2)n1C", + "Cc1cc2ncn(CCc3noc(-c4ccco4)n3)c2cc1C", + "OC(CNc1ncnc2ncccc12)c1ccc2c(c1)CCO2", + "CN(C)c1cccc(C(=O)Nc2cc(-c3cccnc3)no2)c1", + "COc1ccccc1NC(=O)Cn1cc(-c2ccccc2)nn1", + "COc1ccc(-c2cc(C(=O)Nc3ccccn3)n(C)n2)cc1", + "O=C(NCCn1cccc1)c1[nH]nc2c1COc1ccccc1-2", + "O=C(CCCc1nc(=O)c2ccccc2[nH]1)Nc1ccncc1", + "O=C(NCCn1ncccc1=O)c1ccc(-n2cccc2)cc1", + "Cc1cc(C)n(-c2ccc(C(=O)Nc3ccc(O)cc3)cn2)n1", + "COc1ccc(C(=O)Nc2cccn3nc(C4CC4)nc23)cc1", + "O=C(NCCCn1cnc2ccccc2c1=O)c1ccncc1", + "Cn1nccc1C(=O)NCc1cccnc1Oc1ccccc1", + "O=C(c1cc(-c2ccccc2)on1)N1CC(Cn2ccnc2)C1", + "NC(=O)Cn1c(CNC(=O)c2ccccc2)nc2ccccc21", + "COc1cc2ccccc2cc1C(=O)N1CC(n2nccn2)C1", + "CC(=O)Nc1cc(NC(C)=O)cc(-c2nc3ccccc3[nH]2)c1", + "O=c1ccc(-c2ccncc2)nn1CC1CN(c2ncccn2)C1", + "O=C(NC1CN(c2ccccn2)C1)c1cnn(-c2ccccc2)n1", + "c1ccc2oc(C3CCCN(c4ccc5nncn5n4)C3)nc2c1", + "COc1cc(O)c(C(=O)/C=C/c2ccc(O)cc2)c(OC)c1", + "COc1cc(O)c(O)c(OC)c1C(=O)/C=C/c1ccccc1", + "COc1cc(OC)c2cc(OC)c3c(=O)cc(C)oc3c2c1", + "COc1c2ccoc2c(OCC=C(C)C)c2oc(=O)ccc12", + "O=C(COC(=O)C1C2CC3OC(=O)C1C3C2)c1ccccc1", + "COc1c2occc2c(OCC=C(C)C)c2ccc(=O)oc12", + "COc1ccc2c(c1OC)OC1c3ccc(O)cc3OCC21", + "COc1ccc([C@@H]2CC(=O)c3c(O)cc(OC)cc3O2)cc1", + "COc1c2ccoc2c(OC[C@H]2OC2(C)C)c2oc(=O)ccc12", + "C=C(C)C(O)COc1c2ccoc2c(OC)c2oc(=O)ccc12", + "COc1ccc(C(=O)COc2ccc3c(c2)OCO3)cc1OC", + "CCN=C1Nc2ccc(Cl)cc2C(C)(c2ccccc2)O1", + "O=C(Cc1ccc(Cl)cc1)NCc1cncc(C2CC2)c1", + "O=C(Nc1ccc(Cl)cc1)NC1CCCc2ccccc21", + "Clc1ccc(OCCCCn2cnc3ccccc32)cc1", + "CC1CNc2ccccc2N(Cc2ccccc2Cl)C1=O", + "Cc1cc(C)c(/C=N/NC(=O)c2cccc(Cl)c2)c(C)c1", + "O=C(Nc1ccc(Cl)cc1)N1CCC(c2ccccc2)C1", + "CCc1nc2ccc(Cl)cn2c1C(=O)NCc1cc(C)ccn1", + "O=C(c1cc2cc(Cl)ccc2[nH]1)N1CCCCC1c1ncc[nH]1", + "CN1C(=O)c2ccccc2N(C2CCCC2)c2nc(Cl)ncc21", + "COc1ccccc1N1CCN(c2ncc(C#N)cc2Cl)CC1", + "CC(C)(C)C(=O)Nc1cc2nn(-c3ccccc3)nc2cc1Cl", + "COC(C)(CNc1ncnc2cnccc12)c1cccc(Cl)c1", + "Cc1nc(N2CC(COc3cccnc3)C2)c(C#N)c(C)c1Cl", + "N#Cc1cccc(CN2CCC(Oc3ncc(Cl)cn3)CC2)c1", + "O=C(c1ccccc1S(=O)(=O)C(F)F)N(CCc1cccs1)C1CC1", + "Fc1ccc(OCCNc2nccn3nc(C4CC4)cc23)cc1", + "COC(C)(CNc1ncnc2ncccc12)c1ccccc1F", + "CC(=O)N[C@@H](CSc1nc2c(=O)[nH]c(N)nc2n1Cc1ccc(F)cc1)C(=O)O", + "c1ccc(-c2nn[nH]n2)c(Nc2cccc3c2CCCC3)c1", + "Cc1cc(N)nc(Nc2ccc(Nc3ccccc3)cc2)n1", + "Cc1ccc(C)c(N/C=C/C(=O)c2ccccc2)c1", + "O=C(/C=C/c1ccccc1)NCCc1ccccc1", + "CCOc1ccc(C(=O)NCc2cccc(C(=O)O)c2)cc1", + "O=C(O)Cc1occc1C(=O)N1CCc2ccccc2CC1", + "COC(=O)[C@H](O)[C@@H](NC(=O)c1ccccc1)c1ccccc1", + "O=C(/C=C/c1ccc(O)cc1)NCC(O)c1ccc(O)cc1", + "O=C(O)CC(NC(=O)OCc1ccccc1)c1ccccc1", + "COc1ccc(C(=O)NC(Cc2ccccc2)C(=O)O)cc1", + "O[C@@H]1[C@H](O)COC[C@H]1N1c2ccccc2Oc2ccccc21", + "O=C(/C=C/c1ccc(O)c(O)c1)NCCc1ccc(O)cc1", + "O=C(O)c1cccc(CCNS(=O)(=O)c2ccc3c(c2)CCO3)c1", + "c1csc(CNCc2ccc(OCc3cccs3)cc2)c1", + "COc1cc2c(cc1OC)C(c1ccc(Cl)cc1)NCC2", + "O=C(Oc1ccc2ccccc2c1Cl)N1CCCCCC1", + "CC(Oc1ccccc1Cl)C(=O)NCCc1ccccc1", + "O=C(COc1ccc(Cl)cc1)NCCCc1ccccc1", + "COc1ccc(CCC(=O)NCc2ccccc2Cl)cc1", + "CN(C(=O)C(C)(C)Oc1ccc(Cl)cc1)c1ccccc1", + "O=C(Nc1nnc(C2CCOCC2)s1)N[C@@H]1C[C@H]1c1c(F)cccc1F", + "FC(F)(F)c1cc(N2CCN(C3COC3)CC2)nc(-c2cccnc2)n1", + "O=C(c1cn(-c2ccccc2C(F)(F)F)nn1)N1CCN2CCCC2C1", + "CN1CCN(c2ncc(NC(=O)c3ccc(C(F)(F)F)cc3)cn2)CC1", + "FC(F)(F)c1cccc(-c2ccc(CNCC3CCCO3)o2)c1", + "Cn1ncc2c(=O)n(CC(=O)N3CCN(c4cncc(F)c4)CC3)cnc21", + "Cc1ccc(S(=O)(=O)N2CCC[C@H]2c2ccc(F)cc2)cc1", + "O=C(NCc1ccc(F)cc1)C1(c2cccs2)CCOCC1", + "Cc1ccc(C(=O)N2CCSC(c3ccco3)CC2)cc1F", + "O=C(NCC1(c2ccc(F)cc2)CCOCC1)c1ccsc1", + "COc1ccc(C(=O)NC2(c3cccs3)CCCC2)cc1F", + "O=S(=O)(c1ccccc1)C1CCN(S(=O)(=O)Cc2cccc(F)c2)C1", + "CN(Cc1ccsc1C(=O)O)C1CCN(c2ccccc2)C1=O", + "Cc1nc(CNC(=O)C2CCCc3ccccc32)sc1C(=O)O", + "CCN(CC)CC(=O)Nc1scc2c1c(=O)oc1ccccc12", + "COC(=O)CSC1CCN(C(=O)c2ccc3ccccc3n2)C1", + "CC(=O)Nc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1", + "CC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)c2ccccc21", + "COc1c(C)cc(S(=O)(=O)n2cnc3ccccc32)c(C)c1C", + "CCOC(=O)Nc1ccc2c(c1)CCCN2C(=O)c1cccs1", + "O=C1CC(CNS(=O)(=O)c2ccccc2)CN1c1ccccc1", + "Cc1ccc(S(=O)(=O)NC2CC(=O)N(c3ccccc3)C2)cc1", + "Cc1cc(OC2CN(C(=O)c3ccsc3)C2)cc(=O)n1C1CC1", + "CCCCOc1ccc2cc(S(=O)(=O)n3cccn3)ccc2c1", + "CCOc1ccc(S(=O)(=O)n2ccnc2CC)c2ccccc12", + "CCCc1nc(C(=O)N2CCOc3ccccc3C2C(=O)O)co1", + "Cc1cc(C2(NC(=O)c3cccc(C(=O)O)c3)CCOCC2)on1", + "CCOc1cn(C)c(C(=O)NCc2ccc3c(c2)OCO3)cc1=O", + "CCc1nc(Nc2nc3ccccc3s2)nc2c1CCCC2", + "c1ccc2c(N3CCN(Cc4ccncc4)CC3)nsc2c1", + "Cc1cccc(N2CCN(c3ncnc4ccsc34)CC2)c1", + "Cc1ccc(CSc2nnc(-c3ccc(N)cc3)n2C)cc1", + "CN(C)C(=O)Cc1ccccc1NC(=O)Nc1cn[nH]c1-c1nccs1", + "O=C(CN1CCN(c2cnccn2)CC1)Nc1nc(-c2ccco2)cs1", + "COc1cc(NC(=O)C2CCCN(c3ncnc4sccc34)C2)ncn1", + "c1csc(-c2[nH]ncc2CN2CCN(c3cnn4cnnc4c3)CC2)c1", + "C[C@H](Oc1ccc(Br)cc1)C(=O)Nc1cnn(CC(=O)NC2CC2)c1", + "COc1ccc(Br)c(C(=O)N2CCC(n3cc(NC(C)=O)cn3)C2)c1", + "O=C(CN1CCN(c2cnc3cc(Cl)c(Cl)cc3n2)CC1)NC1CC1", + "Cc1nnc(CNC(=O)C2CCCN2C(=O)c2cc(Cl)ccc2Cl)n1C", + "Cn1c(=O)n(CCC(C)(C)O)c2cc(Nc3nc(Cl)ncc3Cl)ccc21", + "CC(C)CN1CCn2cc(S(=O)(=O)Nc3ccc(Cl)cc3F)cc2C1=O", + "Cc1ccc(Cl)cc1NC(=O)c1cc(S(=O)(=O)N2CCCC2)c(C)o1", + "Cn1nnc2c1CCC(NC(=O)[C@H]1C[C@@H]1c1ccc(Cl)cc1)C2", + "CC1(C)CN(C(=O)C2CCc3nncn3C2)c2cccc(Cl)c21", + "O=c1c(N2CCN(c3ccccc3Cl)CC2)nccn1C1CC1", + "O=C(Cc1ccc(Cl)cc1)Nc1cnc(N2CCCCC2)nc1", + "O=C(c1cc(C2CC2)[nH]n1)N1CCN(c2ccc(Cl)cc2)CC1", + "O=C(Cc1ccc(Cl)cc1)N1C2CCC1CC(n1ccnn1)C2", + "CCCCOc1nnc(C)c2c(C)n(-c3ccccc3Cl)nc12", + "CC(NC(=O)CC1C=CCC1)c1nc2ccccc2n1C(F)F", + "O=C(C1CCC(F)(F)CC1)N1CC(n2cnc3ccccc32)C1", + "Fc1ccc(F)c(CN2CCC(COc3cnccn3)CC2)c1", + "Cc1nc(NC2CCCCC2)sc1C(=O)Nc1ccc(F)cc1F", + "Cc1ncnc(N(C)C2CCCN(S(=O)(=O)c3cc(F)cc(F)c3)C2)c1F", + "Cc1nc(NC(=O)C2CCCOC2)sc1Cc1ccc(F)cc1", + "CCC(Oc1ccc(F)cc1)C(=O)Nc1nc2c(s1)CCCC2", + "Cc1ccc(CCC(=O)N2CCC(Oc3nccs3)C2)cc1F", + "COc1cc(NC(=S)NCCc2ccc(F)cc2)cc(OC)c1", + "O=C(COc1ccc(F)cc1)NC1CCN(Cc2ccsc2)C1", + "CCCSc1nnc(NC(=O)c2oc3c(C)c(C)ccc3c2C)s1", + "COC(=O)C(C)(Cn1cnc2ccccc21)NC(=O)Cn1cccn1", + "Cn1ccc(-c2cc(C(=O)N3CCN(Cc4ccco4)CC3)no2)n1", + "COc1ccc(Cn2nnc(C(=O)NCc3cc(C)on3)c2C)cc1", + "CN1C(=O)CC(C(=O)Nc2cccc(C(N)=O)c2)C1c1ccnn1C", + "Cc1cc(=O)nc(-n2nc(-c3ccco3)cc2NC(=O)C(C)(C)C)[nH]1", + "COc1cn(CC(=O)NCCc2nnc3ccccn23)c(C)cc1=O", + "CCCn1c(C(=O)Nc2cccnc2)cc2c(=O)n(C)c(=O)n(C)c21", + "COc1cc(OC)nc(N2CCN(c3nc4ccccc4o3)CC2)n1", + "Cc1noc(CCNC(=O)CCCc2nc(=O)c3ccccc3[nH]2)n1", + "Cc1noc(C2CCN(C(=O)CCc3nnc(-c4ccsc4)o3)CC2)n1", + "CN(C)S(=O)(=O)N1CCc2c(nc3cc(-c4ccccc4)[nH]n3c2=O)C1", + "Cn1cnc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(C#N)c3)CC2)c1", + "Cc1cnn(C2CCCN(C(=O)c3ccnc4c(C(N)=O)cnn34)C2)c1", + "O=C(Cc1ccc(-n2cnnn2)cc1)Nc1cnn(CC2CCCO2)c1", + "CC(NC(=O)CCCNC(=O)c1cnccn1)c1nnc2ccccn12", + "Cc1cc(C)n2nc(C(=O)N3CCCC(Oc4cccnn4)C3)nc2n1", + "COc1cccc(C2CCCN2Cc2cc(C(=O)O)co2)c1", + "O=C(C1OC1/C=C/c1ccc2c(c1)OCO2)N1CCCCC1", + "CC(=O)c1cccc(NC(=O)C2C3CCC(C3)C2C(=O)O)c1", + "CCOC(=O)c1oc2ccccc2c1NC(=O)C1CCCC1", + "CCc1cccc(CC)c1NC(=O)COC(=O)c1ccco1", + "CCOc1coc(C(=O)NCCCc2ccccc2)cc1=O", + "COC(=O)c1c(O)cc(C(C)(C)C)n(-c2ccccc2)c1=O", + "COc1cccc2cc(C(=O)NC3CCCCC3)c(=O)oc12", + "COC(=O)C(C)CNC(=O)C1CCCN1C(=O)c1cc(Cl)cc(Cl)c1", + "Cc1n[nH]c(C)c1CC(=O)NC1CC(c2cccc(Cl)c2)C1", + "Clc1ccc(Cc2noc(CC3CC4CCC(C3)N4)n2)cc1", + "CN1CCN(C(=O)Cc2cccn2-c2cccc(Cl)c2)CC1", + "Clc1cnccc1OCC1CCN(Cc2ccccn2)CC1", + "Cn1cncc1C1CCCN(C(=O)Cc2ccccc2Cl)C1", + "Clc1ccc2oc(N3CC(N4CC5CCCC5C4)C3)nc2c1", + "CS(=O)(=O)CC1CCN(C(=O)c2cn(-c3cccc(Cl)c3)cn2)CC1", + "CN1CCCn2cc(S(=O)(=O)NCCc3ccc(Cl)cc3)cc2C1=O", + "O=C1COc2cc(S(=O)(=O)N3CCCC3C(=O)N3CCOCC3)c(Cl)cc2N1", + "CCC1CN2C=NC(N3CCN(C(=O)c4ccc(Cl)s4)CC3)=CC2=N1", + "CCCCNc1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1ccccc1", + "O=C(CC1CCS(=O)(=O)C1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O", + "CCc1ccc2nc(C)cc(C(=O)N3CCSCC3)c2c1", + "O=C(NCC1(c2cccs2)CCCC1)Nc1ccccc1", + "COc1ccccc1CNC(=S)NCCc1ccccc1", + "CCSc1nc(=O)n(CCc2ccccc2)c2c1CCC2", + "O=C(NC1CCCCCC1)c1ccc(-c2ccsc2)nc1", + "Cc1nc(-c2ccc(C(=O)NC3CCCCC3)cc2)cs1", + "CN1CCCc2cc(CCNC(=O)c3cccs3)ccc21", + "Cc1nc(-c2cccc(NC(=O)C3CCCCC3)c2)cs1", + "CC(C)(C)c1ccc(SCC(=O)Nc2ccccn2)cc1", + "Cc1ccc(CNC(=O)c2cc3c(s2)N(C)CCC3)cc1", + "Cc1cc(C)cc(C(=O)Nc2nc3c(s2)CC(C)CC3)c1", + "COc1cc[nH]c(=O)c1C(=O)Nc1cc(C2CC3CCC2C3)[nH]n1", + "Cc1cc(=O)nc(-c2ccc(NC(=O)CC3COCCN3)cc2)[nH]1", + "COc1cccc(C(=O)NCC(=O)NC2CCc3cn[nH]c3C2)c1", + "NC(=O)C1(NC(=O)Cn2ncc3ccccc3c2=O)CCCCC1", + "Cc1ccc(NC(=O)c2cn(C)cn2)cc1C(=O)N1CCOCC1", + "Cn1nc(-c2ccncc2)cc1C(=O)N1CCCCC1CC(=O)O", + "O=C1CC(C(=O)N2CCN(C(=O)C3CC3)CC2)c2cccnc2N1", + "COc1cccc(CCCN2C(=O)N[C@@H](Cc3cnc[nH]3)C2=O)c1", + "COCCN1C(=O)N[C@@H]2CN(C(=O)c3cccc(C#N)c3)CC[C@@H]21", + "Cn1cccc(C(=O)N2CCC(COc3ncccn3)CC2)c1=O", + "CC(C)Oc1ncccc1CNC(=O)c1cc2c(nn1)CCOC2", + "Cc1noc(C)c1CCC(=O)NCCn1cc(-c2ccco2)cn1", + "O=C(c1cccc(Cn2cncn2)c1)N1CCC2(CC1)OCCO2", + "CCn1cnnc1C1CCN(C(=O)c2ccc3c(c2)OCO3)CC1", + "CCOc1ncccc1C(=O)N1CCC(Oc2ccc(C)nn2)C1", + "O=C(Nc1ccc2c(c1)OCO2)N1CCC(Cn2cccn2)CC1", + "Cc1cccc(OC2CCN(C(=O)c3cc4n(n3)CCCO4)C2)n1", + "Cc1ccc(OC2CCN(C(=O)c3cc(C4CC4)on3)CC2)nn1", + "COc1cc(=O)n(C)cc1C(=O)N(C)C1CN(c2ccccn2)C1", + "COc1cccc(CNC(=O)c2cc(N3CCOCC3)ncn2)c1", + "Cc1cc(N2CCC(NC(=O)c3ccc4c(c3)OCO4)CC2)n[nH]1", + "CC(=O)N1CCC(C(=O)NCc2nccnc2-c2ccco2)CC1", + "Cn1nc(CNC(=O)Nc2ccc3c(c2)OCO3)c2c1CCCC2", + "COc1ccc(OC)c2c1cc(C(=O)NCCn1ccnc1)n2C", + "Cc1noc(CNC(=O)COc2cccc3c2ccn3C(C)C)n1", + "CCOC(=O)Cc1ccc(NC(=O)N2CCc3nc[nH]c3C2)cc1", + "Cc1noc(C)c1CCC(=O)NCc1ccc(-c2ccnn2C)o1", + "COc1nccnc1OC1CCCN(C(=O)Cc2cccnc2)C1", + "CC(C)Oc1ccc(C(=O)NCCNC(=O)c2cnccn2)cc1", + "Cc1nc(-c2ccccc2)sc1C(=O)N[C@@H](CCCNC(N)=O)C(=O)O", + "NC(=O)NCCC[C@@H](NC(=O)Cc1csc(-c2ccccc2)n1)C(=O)O", + "CCn1c(SC(C)C)nnc1-c1cc(-c2ccccc2)sc1N", + "O=C(CCc1nc(-c2cccs2)no1)N1CCC(Cn2ccnn2)CC1", + "CC(C)(O)c1cc2nc(-c3cnc(N)nc3)nc(N3CCOCC3)c2s1", + "CCn1cc(S(=O)(=O)N2CCCn3nc(-c4ccncc4)cc3C2)cn1", + "Cc1ccc(CNC(=O)c2nc(N3CCSCC3)c3cnn(C)c3n2)o1", + "CCn1c([C@@H]2C[C@H](OC)CN2C(=O)c2ccc3nccn3c2)n[nH]c1=O", + "COCc1noc(C2CCCCN2Cc2nc(-c3ccccn3)no2)n1", + "Cc1cc(N2CC3CN(c4nccs4)CC3C2)n2nc(C)cc2n1", + "CC(=O)O[C@@H]1c2c(C)coc2C(=O)[C@@]23O[C@@H]2CC[C@H](C)[C@@]13C", + "COc1cc(CCc2cc(OC)c(O)c(OC)c2)ccc1O", + "CC(=O)Nc1cc(C(=O)NC2CCC(CO)CC2)cc(C(F)(F)F)c1", + "CN(C)c1ccc(NC(=O)C(C)(C)C)c(Cc2nnc(C(F)(F)F)o2)c1", + "CC(C)c1ocnc1CN1CCC(Oc2nccc(C(F)(F)F)n2)CC1", + "CN(C)c1cccc(-c2nn3c(C4CCCCC4)nnc3s2)c1", + "c1cnc(N2CC3CN(Cc4nc5c(s4)CCC5)CC3C2)nc1", + "Cc1cc(C)cc(NC(=S)N2CCN(c3ncccn3)CC2)c1", + "c1ccc(-c2nnc3sc(CCN4CCCCCC4)nn23)cc1", + "c1ccc(CCc2nn3c(CN4CCCCC4)nnc3s2)cc1", + "Cn1cc(-c2cnc(OC3CCN(S(=O)(=O)c4nccn4C)CC3)nc2)cn1", + "COc1ccc(S(=O)(=O)N2CCCC(C)C2)c2ccccc12", + "COc1ccc2cc(S(=O)(=O)N3CCCCC3C)ccc2c1", + "CS(=O)(=O)c1ccc(CCC(=O)N2C3C=CCC2CC3)cc1", + "COc1ccc(OCC(=O)NCC(C)(C)c2ccsc2)cc1", + "CC(O)c1ccc(C2(CNC(=O)c3ccco3)CCCC2)s1", + "COC(CNC(=O)C(C)Oc1ccccc1)c1ccc(C)s1", + "O=C(CSC1CCCC1)NCC(c1ccco1)c1ccco1", + "NC(=O)C1CN(C(=O)NCC2(c3ccc(Cl)cc3)CCC2)CCO1", + "CCOC(=O)C1CCN(C(=O)C(C)Oc2cccc(Cl)c2)CC1", + "O=C(NCC1CCN(CC(F)(F)F)C1)NC1c2ccccc2CC1O", + "CCOc1ccc(S(=O)(=O)Nc2cnn(CC3CCOCC3)c2)cc1F", + "CCCCCOc1ccccc1/C(=C\\SC)n1ccnc1", + "CCSc1nc2ccccc2c(=O)n1C1CCC(C)CC1", + "CN(Cc1csc(-c2ccccc2)n1)CC1CCCCO1", + "CCCCC(=O)Nc1ccc(NCc2ccc(C)s2)cc1", + "Cc1ccc(C(=O)NCC(c2ccsc2)N(C)C)cc1C", + "Cc1ccccc1C(=O)NC(=S)NCCC1=CCCCC1", + "Cn1cc(SCC(=O)NC2CCCCC2)c2ccccc21", + "Cc1ccc(CNc2cccc(NC(=O)CC(C)C)c2)s1", + "CCN1CCC(CNC(=O)c2nc(-c3ccccc3)ns2)CC1", + "CNc1nc(C(=O)N2CCN(c3cccc(C)c3C)CC2)cs1", + "Cc1cc(C)cc(-c2nnc(NC(=O)CCC3CCNC3)s2)c1", + "CNC(=O)[C@@H]1Cc2ccccc2CN1Cc1cnc(N(C)C)s1", + "O=C(Cc1cccs1)N1CCCCC1c1nncn1CC1CC1", + "Cc1cnccc1OCC1CCN(c2nc(C3CC3)ns2)CC1", + "Cc1ccnc(Nc2nc(C)c(C(=O)N3CCC(C)CC3)s2)c1", + "CCCCCCSc1nnc2c(n1)OC(C)Nc1ccccc1-2", + "CC(C)c1nnc2sc(COc3ccc(C(C)(C)C)cc3)nn12", + "Cc1ccccc1Cc1n[nH]c(SCCN2CCCC2)nc1=O", + "Nc1nc(SCC(=O)N2CCCCC2)nc2sc3c(c12)CCCC3", + "C=C1CCC(OC(C)=O)C2(C)CC3(O)OC(=O)C(C)=C3CC12", + "O=C(NCCN1CCOCC1)c1cc(S(=O)(=O)C2CCS(=O)(=O)C2)ccc1F", + "O=C(NC1CN2CCC1CC2)C1CCNc2ccccc21", + "COc1ccc(CN(CCN(C)C)c2ccccn2)cc1", + "CCOc1ccc(N(CC)C(=O)c2c(C)nn(C)c2C)cc1", + "O=C(Nc1ccncc1)C1CCCCC1C(=O)N1CCCC1", + "CCc1onc(C)c1NC(=O)NC(C)c1cc(C)cc(C)c1", + "O=C1CCN(CC(=O)NC2CCCc3ccccc32)CCN1", + "Cc1cccc2[nH]cc(CCNC(=O)NC3CCOCC3)c12", + "CCC1(CO)CCN(c2nc(-c3ccc(C)cc3)no2)CC1", + "CC1(C)CCC(NC(=O)N2CCNC(=O)C2)c2ccccc21", + "CCc1cccnc1C(=O)NC1CCN(C(=O)C2CC2)CC1", + "CCC1(CO)CCN(C(=O)Cn2cc3ccccc3n2)CC1", + "CNC(=O)Cc1ccc(NC(=O)N2CCCC2C2CC2)cc1", + "CCCC(CCC)C(=O)NCc1n[nH]c(=O)c2ccccc12", + "Cc1ccc(C(=O)N2CCN(C(=O)CN3CCCC3)C2)cc1", + "CC(C)(C)OC(=O)N1CCCC(c2nc3ccccc3[nH]2)C1", + "CCN(CC)CCCNC(=O)c1cc(-c2ccccc2)on1", + "COc1ccc(C(C)(C)C)cc1NC(=O)c1cnn(C)c1C", + "CCCc1ccc(C(=O)N2CC(N3CCNC(=O)C3)C2)cc1", + "Cn1c(C2CCN(C(=O)OC(C)(C)C)C2)nc2ccccc21", + "c1ccc2oc(N3CCN(CC4CCCOC4)CC3)nc2c1", + "CCOCC(=O)N1CC(n2c(C(C)C)nc3ccccc32)C1", + "CCCCC(=O)N/N=C(\\C)c1cccc(NC(=O)C2CC2)c1", + "CCCC(C)C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O", + "CCCCCOc1ccc(C(=O)Nc2cc(C)nn2C)cc1", + "N#Cc1ccnc(OCC2CCCN(CC3CCCO3)C2)c1", + "CCOc1ccc(NC(=O)CC(C)n2nc(C)cc2C)cc1", + "COc1ccc(NC(=O)NCC#CCN2CCCCC2)cc1", + "CCc1csc(-n2cc(C(=O)N3CCC4OCCN(C)C4C3)cn2)n1", + "O=C(CC1CCN(c2nnc(-c3ccon3)s2)CC1)NC1CCCC1", + "Cc1nc(NC2CCCC2CNS(C)(=O)=O)cc(-c2ccccn2)n1", + "CC(=O)N(c1nc(C)c(C(=O)NCCc2cnc[nH]2)s1)C1CCCC1", + "CC1N=C(C(=O)NCCN2CCS(=O)(=O)CC2)NN(c2ccccc2)C1=O", + "O=C(NC1CCCCC1)N1CCN(c2ncnc3sccc23)CC1", + "CCC(Oc1ccccc1)c1nn2c(CN(CC)CC)nnc2s1", + "CCCc1nnsc1C(=O)NCC1CCN(c2ccncc2)CC1", + "CC1CCCCC1NC(=O)CSc1nnc(-c2ccccc2)n1N", + "Cn1c(N2CCCC(C(=O)N3CCSCC3)C2)nc2cccnc21", + "CC1CCCC(C)N1C(=O)CSc1nnc(-c2ccccc2)n1N", + "Cc1cc(C)n(-c2cc(SCC(=O)NC3CCCCC3)ncn2)n1", + "Cc1cnc(N(C)C2CCCN(C(=O)c3sc(C)nc3C)C2)nc1", + "CC(C)(C)c1cn(C2CC3CCC(C2)N3C(=O)c2cscn2)nn1", + "CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O", + "COc1cc(C(=O)NC2CCOC(C)(C)C2)cc2c1OCCO2", + "Cc1cc(C(=O)NC(C)C2CCCO2)cc(C)c1OCC(=O)O", + "O=C(O)c1ccc(OCC(O)CN2CCOCC23CCC3)cc1", + "CC[C@@H](C)[C@H](NC(=O)Cc1ccc2c(c1)OCCCO2)C(=O)O", + "COc1ccc(C2(CNC(=O)CCC(=O)O)CCOCC2)cc1", + "COc1cc(NC(=O)N2CCCC(CNC(C)=O)C2)c(OC)cc1Cl", + "O=C(CCOCCCc1ccc(Cl)cc1)N1CCCCC1", + "Cc1cc(OCC(=O)NC2CCCCC2C)cc(C)c1Cl", + "CC(C)(C)S(=O)(=O)NC1CCC(C(=O)Nc2ccc(C(F)(F)F)cn2)CC1", + "O=C(COC1CCNCC1)N1CCN(c2ccc(F)cc2)CC1", + "CC(=O)N1CCC(CN(C)C(=O)NCc2ccc(F)c(C)c2)C1", + "O=C(NCc1ccc(F)cc1)NCC1(N2CCOCC2)CCC1", + "COC(=O)C(c1ccc(F)cc1)N(C)CCC1CCOCC1", + "O=C(C1CCCCO1)N1CCC(Cc2cccnc2)CC1", + "COCC1(C(=O)Nc2cnc3c(c2)CCC3)CCCCC1", + "Cc1ccc(CCC(=O)NC2CCCCNC2=O)c(C)c1", + "CCCC1(CO)CCN(C(=O)c2cccnc2C2CC2)C1", + "COc1ccccc1C1CCCN1CC(=O)NCC1CC1", + "CC1(C)COCCN1CC(=O)Nc1ccc2c(c1)CCC2", + "NC(=O)c1ccc(OCCCN2CC3CCCC3C2)cc1", + "CC(C)(C)OC(=O)[C@@]12CNC[C@@H]1CN(c1ccccc1)C2", + "COc1c(C)cnc(CN(C)C(=O)c2c(C)nn(C)c2C)c1C", + "Cc1ccnc(C2CCN(C(=O)C3(C)CCC(=O)NC3)CC2)n1", + "Cc1cccc(C(=O)N2CCN(C(=O)CN3CCCC3)CC2)n1", + "COCc1cn(-c2ccc(CNC(=O)CC(C)(C)C)cc2)nn1", + "CN(C)c1ccnc(C(=O)N2CCC(N3CCCC3=O)CC2)c1", + "CN(CC(=O)N1CCOCC1)c1nc(C2CC2)nc2c1CCC2", + "Cn1cc(NC(=O)NCCCN2CCOCC2)c2ccccc21", + "Cc1ccc(-n2cc(C(=O)NCCCOC(C)C)nn2)cc1C", + "CN(c1cc(C#N)ccn1)C1CCN(C(=O)OC(C)(C)C)CC1", + "Cc1ccc(N2CC3CN(C(=O)C4CCOCC4)CC3C2)nn1", + "COc1ccccc1N1CCN(Cc2nc(C(C)C)no2)CC1", + "Cc1nc2ccccc2n1CC(=O)NCCCN1CCOCC1", + "CCc1ncnc(N(C)CC2CCN(Cc3noc(C)n3)CC2)c1F", + "Cc1nc(CN2CCN(c3nc(C(C)(C)C)nc(C)c3F)CC2)no1", + "O=C(NCCc1nc2c(s1)CCCC2)N1CCC2(CCO2)CC1", + "CN(C)CCc1c[nH]c2ccc(CS(=O)(=O)N3CCCC3)cc12", + "CN(C)c1cccc2c(S(=O)(=O)NCCCCCN)cccc12", + "CNS(=O)(=O)CCc1ccc2[nH]cc(C3CCN(C)CC3)c2c1", + "Cn1cccc(C(=O)N2CCCN(C3CCSCC3)CC2)c1=O", + "Cc1cccc(CS(=O)(=O)NCC(c2cccn2C)N(C)C)c1", + "CCN(CC)CCNC(=O)CC1CSc2ccccc2NC1=O", + "CCCCN1CCN(S(=O)(=O)c2cc(-c3nc(C)c(C)s3)cs2)CC1", + "CCCCCNC(=O)CC(C)CC1=NS(=O)(=O)c2ccccc2N1", + "CCC(CNS(=O)(=O)c1c(C)nn(C)c1C)(OC)c1ccccc1", + "O=C(Nc1nncs1)C1CCN(C(=O)NCC2CC3CCC2C3)CC1", + "Cc1ccc(C2CCN(c3nnc(C(C)NS(C)(=O)=O)n3C)C2)cc1", + "CCc1nn(C)c(OC)c1CNC(=O)N1CCN(c2cccs2)CC1", + "Cn1cnc(S(=O)(=O)NCc2nn(C3CCCC3)c3c2CCCC3)c1", + "CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1", + "CC(C)(C)NC[C@H](O)COc1cccc2c1CCCC2=O", + "CC[C@@H]1[C@H]2CCCCN3C(=O)C[C@H]([C@@H]4[C@H]1OC(=O)[C@H]4C)[C@@H]23", + "CC(C)CC(NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)O", + "Cc1ccc(S(=O)(=O)CC(=O)NC2CCCCCC2)cc1C", + "CS(=O)(=O)CCC(=O)N1CCC(CCc2ccccc2)CC1", + "CCc1c(C)sc(NC(=O)C2C(C)(C)C2(C)C)c1C(=O)OC", + "CCOC(=O)c1cc(C(C)C)sc1NC(=O)C1CCCCC1", + "CCOc1ccc(CC(=O)NCC2(OC)CCSCC2)cc1", + "O=S(=O)(NCC1CCCO1)c1ccc(C2CCCCC2)cc1", + "CC(C)COC(=O)N1CCC(S(=O)(=O)Cc2ccccc2)CC1", + "CN(c1ncc(Cl)cn1)C1CCN(C(=O)C2CCN(S(C)(=O)=O)CC2)CC1", + "Clc1ccc(CCCOCCCN2CCCCC2)cc1", + "CCC(NC(=O)C1CCCN(S(C)(=O)=O)C1)c1ccc(C)cc1", + "CN(CCO)S(=O)(=O)c1ccccc1CNC1CCC12CCC2", + "CCN(CC)C(=O)C1CCN(S(=O)(=O)Cc2ccccc2)CC1", + "CCN(CC)S(=O)(=O)c1ccc(C(=O)NC2CCCCC2)cc1", + "CC(C)(C)c1ccc(S(=O)(=O)NCC(=O)N2CCCCC2)cc1", + "Cc1cccc(N(CC(=O)N2CCCCCC2)S(C)(=O)=O)c1C", + "Cc1ccc(C)c(NC(=O)CN(C2CCCCC2)S(C)(=O)=O)c1", + "CCc1ccc(S(=O)(=O)N2CCC(N3CCC(O)C3)CC2)cc1", + "Cc1ccc(C)c(S(=O)(=O)NCC2(N3CCOCC3)CCC2)c1", + "CC(NC(=O)CN(C1CCCCC1)S(C)(=O)=O)c1ccccc1", + "CC(=O)OC1C=C(CO)C(=O)C(OC(=O)CC(C)C)C1C(C)C", + "CCOc1cc(CNCC2CCNCC2)cc(Br)c1OCC", + "O=C(NCc1nccn1C(F)F)NCC1(N2CCOCC2)CCCCC1", + "CC(C)c1ncnc(N(C)CC2CN(C(=O)OC(C)(C)C)C2)c1F", + "CCc1ccc(CNC(=O)N2CCCC(N3CCCC3)C2)s1", + "CCN1CCCC(N2CC(NC(=O)Cc3cc(C)nn3C)C2)C1=O", + "CN(C)C(=O)N1CCN(C(=O)C2CCn3cncc3C2)C(C)(C)C1", + "CCCC(=O)N1CCCC1C(=O)NCc1nnc2n1CCCCC2", + "COC(C)c1noc(CN2CCCN(C3CCC(C#N)C3)CC2)n1", + "CN(CCCO)C1CCN(C(=O)Nc2ccc(C3CC3)nn2)CC1", + "Cc1cc(N(C)C2CCN(CC(=O)N3CCOCC3)CC2)ncn1", + "CN1CCCC(C(=O)N2CCC(Oc3ccc(N(C)C)nn3)C2)C1", + "CC(NC1CC(=O)N(CCN2CCOCC2)C1)C1(C)CCCO1", + "CC1(C)CC(NC(=O)N2CCN(C(=O)C(C)(C)C)CC2)CCO1", + "CCCCCCCCCCCCCC(=O)OCC(O)CO", + "CCC(C)(C)OCC(O)CN1C(C)(C)CC(O)CC1(C)C", + "O=C(NC(=Nc1cc(C(F)(F)F)[nH]n1)Nc1cc(F)cc(Cl)c1)c1cccc(Cl)c1", + "Nc1nc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CC(O)C4)c(Cl)c32)c(F)cc1F", + "Cc1ccnc(-c2nc3scc(-c4ccccc4Cl)c3c(=O)[nH]2)c1", + "O=c1[nH]c(=S)[nH]c2nc(-c3ccccc3)c(-c3ccccc3)nc12", + "Cc1nn(-c2ccccc2)c2[nH]c(=O)c(C#N)c(-c3cccs3)c12", + "CCc1nc2oc3ccc(Br)cc3c(=O)c2c(=O)n1Cc1ccco1", + "CC(ONC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)Nc1ccc(Cl)cc1", + "CCc1nc2cc(-c3noc(-c4ccc5c(c4)OCO5)n3)ccc2o1", + "Cn1cc(-c2ccc3nnc(Sc4ccc5ncccc5c4)n3n2)cn1", + "O=C(NC[C@@H](O)c1cccc(Cl)c1)c1cn[nH]c1-c1c(F)cccc1F", + "Clc1ccc(-n2ncc3c(NCc4ccccc4)ncnc32)cc1", + "O=C(c1cnccn1)N1CCCC1c1nc(-c2cccc(C(F)(F)F)c2)no1", + "O=S(=O)(CC1CSc2ncnc3ncn1c23)c1ccc2ccccc2c1", + "Cc1cccc2c3c(ccc12)C1=C(C(=O)C3=O)[C@@H](C)CO1", + "O=C(O)c1cc2ccccc2cc1OCc1ccccc1", + "COc1c(OC(C)=O)cc(O)c2c(=O)cc(-c3ccccc3)oc12", + "O=C(NCCc1cnn(-c2ccccc2)c1)c1cccc(F)c1F", + "Cc1ccc(F)cc1C(=O)NCc1ccc(-n2ccnc2)c(F)c1", + "CCOC(=O)c1cnc2nc(C)ccc2c1Nc1ccc(F)c(F)c1", + "Cc1c(NC(=O)c2cc(F)cc(F)c2)c(=O)n(-c2ccccc2)n1C", + "CC1CCc2cc(F)ccc2N1C(=O)c1cccc(C(F)(F)F)c1", + "O=C(Nc1nnc(-c2ccc(F)cc2)o1)N1CCc2ccccc2C1", + "Cc1cccc(NC(=O)c2ccc(=O)n(Cc3cccc(F)c3)n2)n1", + "CSc1nc(Nc2ccccc2)c2cnn(-c3ccccc3)c2n1", + "Cn1ncc(Cl)c1-c1cc(C(=O)N[C@H](CN)Cc2ccc(F)c(F)c2)sc1Cl", + "Cn1c(CNC(=O)c2ccccc2)nnc1SCc1ccc(Cl)c(Cl)c1", + "Cc1cc2cc(NC(=O)C(=O)NCc3ccc(F)cc3)ccc2[nH]1", + "CN(CC1COc2ccccc2O1)c1ncnc2ccc(F)cc12", + "COc1cc2c(cc1OC)-c1[nH]nc(Nc3cccc(F)c3)c1C2", + "Cc1ccc(NC(=O)CNC(=O)c2c[nH]c3ccccc23)cc1F", + "CCc1cc(C2CC2)nc(NC(=O)c2cc3cc(F)ccc3o2)n1", + "Cc1ccc(CC(=O)Nc2nnc(Cc3ccc(F)cc3)o2)cc1", + "Cc1ccc(C)c(-c2nnc(NC(=O)Cc3ccc(F)cc3)o2)c1", + "COC(=O)c1cnc2nc(C)ccc2c1Nc1cc(F)ccc1C", + "CN1C(=O)NC(c2ccc(F)cc2)C2=C1CN(Cc1ccco1)C2=O", + "Cc1nc2ccccn2c(=O)c1NC(=O)C(C)Oc1ccccc1F", + "COc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(I)cc23)c1", + "CCOc1ccccc1-c1nnc(COc2ccc3c(c2)OCO3)o1", + "CC1(C)C=Cc2c(ccc(C(=O)/C=C/c3cccs3)c2O)O1", + "O=C(OCC(=O)N1CCN(c2ccc(F)cc2)CC1)c1cncc(Br)c1", + "O=C(NCC1CCOCC1)c1cnc(Nc2ccc(Cl)cc2Cl)nc1C(F)(F)F", + "Cc1ccc(NS(=O)(=O)c2ccn(C)n2)cc1S(=O)(=O)Nc1cccc(C(F)(F)F)c1", + "O=C(c1ccc(C2CC2)[nH]c1=O)N1CCCc2cc(F)ccc21", + "Cc1cc(F)ccc1C(=O)N1Cc2ccccc2C[C@H]1C(N)=O", + "CN(Cc1ccco1)C(=O)Cc1cccn1-c1ccc(F)cc1", + "Cc1ccc(NC(=O)c2ccc(F)cc2)cc1NC(=O)C1CC1", + "CC(=O)Nc1cccc(NC(=O)C2(c3ccc(F)cc3)CC2)c1", + "O=C(NCC1CC(=O)N(c2ccccc2)C1)c1ccccc1F", + "O=C(O)C(Cc1c[nH]c2ccccc12)NCc1ccccc1F", + "O=C(Nc1ccc(F)cc1)N1CCC(c2nnc(-c3ccco3)s2)CC1", + "O=C(NCc1cccc(F)c1)N1CCC(c2noc(-c3cccs3)n2)C1", + "CCc1ccc(C(=O)NC(=S)Nc2nc3ccc(OC)cc3s2)cc1", + "COc1cccc2c(C)nc(Nc3nc(=O)cc(CSc4nnc(C)s4)[nH]3)nc12", + "Cc1ccccc1-c1nc2sc3c(c2c(=O)o1)CCC(C)C3", + "Cc1ccccc1C(=O)NCCc1ccc(-c2ccoc2)s1", + "O=c1oc(CCc2ccccc2)nc2sc3c(c12)CCCC3", + "CCCCOC(=O)c1cc(-c2cccs2)nc2ccccc12", + "O=C(/C=C/c1ccc(O)c(O)c1)N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O", + "COc1cc(C(=O)OCc2cc(-c3ccco3)on2)cc(OC)c1OC", + "CCCc1cc(=O)nc(-n2nc(C)cc2NC(=O)c2ccccc2Br)[nH]1", + "Cc1nc(C(C)C)ccc1C(=O)Nc1ccn(-c2ncccc2Cl)n1", + "OCCCNc1cc(-c2ccnc(Nc3cccc(Cl)c3)n2)ccn1", + "O=C(NC(=S)Nc1ccc(Cl)cn1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1", + "O=C(CCSCCC(=O)Nc1cccc(F)c1)Nc1cccc(F)c1", + "Cc1cc2nccc(NC(=O)NCc3ccc(COCC(F)(F)F)cc3)n2n1", + "CC(C)(C)n1ncc2c(=O)n(CC(=O)Nc3ccccc3C(F)(F)F)cnc21", + "O=C(Nc1cc(N2CCCCC2)ncn1)NC1(C(F)(F)F)Oc2ccccc2O1", + "Cc1ncnc(N2CCN(C(=O)Cc3cccc(C(F)(F)F)c3)CC2)c1F", + "Cc1nnc(SCCCc2ccccc2)n1-c1ccc(F)cc1", + "COc1cc(F)ccc1-c1ncnc(Nc2cccc(CS(C)(=N)=O)c2)n1", + "COc1cc(F)ccc1-c1ncnc(Nc2cccc(C[S@@](C)(=N)=O)c2)n1", + "COc1cc(F)ccc1-c1ncnc(Nc2cccc(C[S@](C)(=N)=O)c2)n1", + "O=C(CSc1nnc2ccc(-c3ccc(F)cc3)nn12)NCC1CCCO1", + "Fc1ccc(COc2ccccc2C(=S)N2CCCC2)cc1", + "Cc1ccc(S(=O)(=O)c2nc(-c3cccs3)oc2N2CCOCC2)cc1", + "O=C(NC(C(=O)O)c1ccc2c(c1)CCO2)c1noc2c1CCCC2", + "CCOC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1", + "Cc1cc(OC2CN(C(=O)c3ccc4c(c3)OCO4)C2)cc(=O)n1C", + "COC(=O)c1ccccc1NC(=O)c1ccnc(OC2CCOC2)c1", + "CCOC(=O)C1=C(N)OC(C)=C(C(C)=O)C12C(=O)Nc1ccccc12", + "O=C(c1ccc2c(c1)OCO2)N1C[C@H]2C[C@@H]1CC2NS(=O)(=O)c1cccs1", + "Cc1cc(C(=O)N2CCc3[nH]cnc3C2c2cccnc2)oc1C", + "CN(C(=O)c1cc(=O)[nH]c2ncn(C)c12)C1Cc2ccccc2C1", + "Cc1cccc(C)c1NC(=O)CNC(=O)c1ccc2[nH]ncc2c1", + "CN(Cc1ccccn1)C(=O)CCc1nc2ccccc2c(=O)[nH]1", + "Cn1nc2c(c1C(=O)N(Cc1ccco1)c1ccccn1)CCC2", + "Cc1cc2[nH]c(=O)c(C(=O)N3CCC(c4ccccc4)C3)cn2n1", + "CCCn1c(NC(=O)c2cccc(C(N)=O)c2)nc2ccccc21", + "COc1c2ccc(C(=O)N3CCCc4cnccc43)cc2nn1C", + "Cc1cccc(NC(=O)Nc2c(C)nc3ccccn3c2=O)c1C", + "O=C(NCCn1cnc(C2CC2)cc1=O)c1ccc2cc[nH]c2c1", + "Cc1noc(C2CN(C(=O)NCc3cccc4ccccc34)C2)n1", + "CCc1ccc(CNC(=O)Cc2nnc(-c3ccccn3)o2)cc1", + "CC(Cc1ccco1)N1CC(O)=C(c2nc3ccccc3[nH]2)C1=N", + "O=C(c1cc2ccccc2[nH]1)N1CCCC(Oc2cnccn2)C1", + "O=C(Cn1cc(-c2ccccc2)ncc1=O)NCCn1cccc1", + "COc1cc(N2CCN(Cc3cccc(C#N)c3)CC2=O)ccn1", + "c1ccc(OCCNCc2cccc(Oc3ncccn3)c2)nc1", + "COc1ccc(C(=O)NCc2cncc(-c3cnn(C)c3)c2)cc1", + "COc1ccccc1C(=O)Nc1cccn2nc(C3CCC3)nc12", + "Cc1ccc(=O)n(CC2CN(C(=O)c3ccc4cc[nH]c4c3)C2)n1", + "COc1cccc(C(=O)NCc2ccnc(-c3cnn(C)c3)c2)c1", + "O=C(NC(CO)Cc1ccccc1)c1cc(-c2ccccn2)n[nH]1", + "Cc1nc(Cn2cccc2C(=O)N2c3ccccc3CC2C)no1", + "Cc1cc(-c2ccccc2)nc2cc(C(=O)N3CCOCC3)nn12", + "COc1ccc(/C=N/NC(=O)CCc2nc3ccccc3[nH]2)cc1", + "O=C1CC(Cn2ccn3nccc3c2=O)CN1Cc1ccccc1", + "COc1ccc2cc(C(=O)NC3CN(c4ccccn4)C3)[nH]c2c1", + "Cc1ccc(OC2CCN(C(=O)c3cc4ccccc4[nH]3)C2)nn1", + "Cc1cc(C(=O)N2CC(n3cc(-c4ccccc4)nn3)C2)c(C)o1", + "O=C(c1ccc2[nH]ccc2c1)N1CCC(Oc2cccnn2)CC1", + "O=C(NCCc1ccccc1)NCc1nccnc1-c1ccoc1", + "N#Cc1cc2ccccc2nc1N1CCOC(C(=O)NC2CC2)C1", + "O=C(Cc1c[nH]c2ccccc12)N1CCC(Oc2cnccn2)C1", + "COc1ccc(C(=O)NCCn2ccnc2-c2cccnc2)cc1", + "Nc1cc(C2CCN(C(=O)c3nccc4ccccc34)CC2)no1", + "COc1ccccc1C=NNC(=O)c1c(C)nc2ccc(C)cn12", + "O=C(c1c[nH]c2ccccc12)N1CCCC(Oc2cccnn2)C1", + "c1ccc(NCC2CCN(c3nc4ccccc4n4nnnc34)C2)nc1", + "Cc1ccn(-c2ccc(N3CCN(c4cccnc4C#N)CC3)nn2)n1", + "Cc1nc(N2CCN(c3cnccc3C#N)CC2)cc(-n2cccn2)n1", + "Cc1nnc2c(N3CCC4CN(c5ccc(C#N)cn5)CC43)nccn12", + "Cn1cnc2c(N3CC4CN(c5ncccc5C#N)CC4C3)ncnc21", + "Cc1nnc2ccc(N3CC4CN(c5cccnc5C#N)CC4C3)nn12", + "COc1ccc(/C=C/C(=O)c2c(O)cc(OC)cc2OC)cc1", + "COc1ccc(CC(=O)OCC(=O)c2ccc(OC)cc2)cc1", + "COc1ccc2c(c1)OC(c1ccc(OC)c(OC)c1)CC2=O", + "CCOc1ccc(C(=O)c2ccccc2C(=O)O)cc1OCC", + "COc1ccc(C2CC(=O)c3c(OC)cc(OC)cc3O2)cc1", + "CCn1cnnc1C1CCN(C(=O)c2cc3c(Cl)c(Cl)ccc3[nH]2)CC1", + "CN1CCC(Nc2ncc3ncnc(Nc4ccc(F)c(Cl)c4)c3n2)CC1", + "O=C(c1coc(C2CCOCC2)n1)N1CCCSc2ccc(Cl)cc21", + "CCN1C(=O)CCc2cc(NS(=O)(=O)Cc3cccc(Cl)c3)ccc21", + "COc1ccc(Cl)cc1C(=O)Nc1ccc(N2CCCCS2(=O)=O)cc1", + "Cc1cccc(OCC(=O)Nc2ccc(Cl)c(N3CCCS3(=O)=O)c2)c1", + "COCCn1cc(C(=O)NC(C)c2cccc(C(F)(F)F)c2)ccc1=O", + "COc1ccc(OCCCn2nc(C3CC3)cc(C(F)(F)F)c2=O)cc1", + "Cc1nc(-c2ccc(OC(F)(F)F)cc2)sc1C(=O)N[C@@H](CCCNC(N)=O)C(=O)O", + "Cn1cnc2c(N3CCN(c4cc(C(F)(F)F)nc(C5CC5)n4)CC3)ncnc21", + "CC1CC2CN(c3ncnc4c3cnn4C)CC2N1c1nccc(C(F)(F)F)n1", + "Cn1c(N2CC3CN(c4ccc5nnc(C(F)(F)F)n5n4)CC3C2)cc(=O)n(C)c1=O", + "O=C(NCC(CO)Cc1cccnc1)C1Cc2cc(F)ccc2O1", + "O=C(Nc1ccc(=O)n(Cc2cccc(F)c2)c1)C1CCCOC1", + "CN(C(=O)C1CCN(C(=O)c2ccoc2)CC1)c1ccccc1F", + "O=C(c1coc(C2CCOCC2)n1)N1CCCc2ccc(F)cc21", + "COc1cc(=O)n2c(c1C(=O)NCc1ccc(F)cc1)CCCC2", + "COc1ccc(C(=O)N2CCC(Oc3ccc(C)cn3)C2)cc1F", + "CC(C)(C)c1ccc(CSc2nnnn2-c2ccccc2F)cc1", + "Cc1c(C(=O)NCc2cccc(N(C)C)n2)oc2ccccc12", + "Cc1ccc(C(=O)N2Cc3ccccc3C[C@H]2C(N)=O)c(C)n1", + "Cc1ccc(N2CCN(C(=O)c3ccc(C)nc3)CC2=O)cc1", + "O=C(NC1CCCN(C(=O)c2ccccc2)C1)c1ccccn1", + "CC(=O)N(C(C)=O)c1ccc(N=Nc2ccccc2C)cc1C", + "NC(=O)c1cc(OC2CN(C3Cc4ccccc4C3)C2)ccn1", + "O=C(N/N=C/c1ccccn1)c1ccc(OC2CCCC2)cc1", + "Cc1nc2c(O)cc(C(=O)N(C)C)cc2n1Cc1ccccc1", + "O=C(NCC1CC(=O)N(Cc2ccccc2)C1)c1cccnc1", + "COc1cccc(CCNC(=O)Nc2c[nH]c3ccccc23)c1", + "Cn1c(C2CCCCN2C(=O)c2ccco2)nc2ccccc21", + "COc1ccccc1N1CCN(c2nc3ccccc3o2)CC1", + "CC(=O)Nc1ccc(C(=O)NCc2ccc(C3CC3)nc2)cc1", + "O=C(Nc1cccc(C(=O)N2CCCCC2)c1)c1ccncc1", + "O=C(Cn1ncccc1=O)N1CC2(CC(c3ccccc3)C2)C1", + "Cc1ccc(NC(=O)Nc2ccccc2)cc1N1CCCC1=O", + "COc1ccccc1NC(=O)NCCc1c[nH]c2ccccc12", + "Cc1ccc(-c2cc(N3CCN(C)CC3)c(C#N)c(=O)o2)cc1", + "COc1ccc(CCNc2cnc3ccccc3n2)cc1OC", + "O=C(NC1CCCc2ccccc21)c1cc2c(nn1)CCOC2", + "Cn1ccc2c(OCC(=O)NCCc3ccncc3)cccc21", + "O=C(CC1Nc2ccccc2NC1=O)NCCc1ccccc1", + "CCN(C(=O)Cn1c(CO)nc2ccccc21)c1ccccc1", + "CC1=NN(C(=O)Cc2ccc(C)cc2)C(O)(c2cccnc2)C1", + "Cc1c(NC(=O)Nc2ccccc2)cccc1NC(=O)C1CC1", + "CCOc1ccc(/C=N/c2nc3ccccc3n2CC)c(O)c1", + "COc1ccccc1NC(=O)C1C(C)N=C2N=CNN2C1c1cccs1", + "CC(=O)C(C)n1c(=O)c2c(nc3n(Cc4ccco4)c(C)cn23)n(C)c1=O", + "O=S(=O)(Nc1cccc2c1OCCC2)c1ccc2c(c1)CCCO2", + "Cc1ccc(-c2ccc(S(=O)(=O)N3CCCC3C(=O)O)cc2)cc1", + "CC(=O)c1cccc(NC(=O)CCCS(=O)(=O)c2ccccc2)c1", + "CCOc1cc2c(cc1CNC(=O)c1ccc(C(=O)O)o1)OC(C)C2", + "COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1cccc(OC)c1", + "CC1=C(C(=O)OCC2CCCO2)C2(O)C(=O)c3ccccc3C2(O)N1", + "O=S1(=O)C[C@H](NCc2ccc3c(c2)OCO3)[C@@H](S(=O)(=O)c2ccccc2)C1", + "CN(C)C(CNC(=O)Cc1ccc(Cl)cc1)c1ccc(F)cc1", + "Cn1ncc(C(=O)NC2CCN(c3ccc(Cl)c(F)c3)C2)c1C1CC1", + "Cc1nnc2n1CC(C(=O)NCC1(c3ccc(F)cc3Cl)CC1)CC2", + "COc1cc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCC3)cc(OC)c1OC", + "O=C(CN1C(=O)CCC1=O)N1CCC(COc2cccc(C(F)(F)F)n2)CC1", + "COCC1(C(=O)O)CCN(C(=O)c2cc(-c3ccc(F)cc3)n[nH]2)CC1", + "C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23", + "CC[C@@H]1[C@H](F)C(=O)N[C@@H]1COc1nccc2cc(C(N)=O)c(OC)cc12", + "CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23", + "COC(=O)C1CCN(C(=O)c2nn(-c3ccc(F)cc3)cc2OC)CC1", + "CC(=O)C1=C(O)C(=O)N(C2CCCCC2)C1c1ccc(F)cc1", + "Cc1cc(C)cc(OCC(=O)NCCOc2ccc(F)cc2)c1", + "CCOC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)-c2oncc2CO3)CC1", + "Cc1cnc2cc(C(=O)NC3CCCN(c4ncccn4)C3)ccn12", + "CCn1cnc2c(Nc3ccc(N(C(C)=O)C4CC4)cc3)ncnc21", + "Cc1ccccc1C(=O)NC1CCN(c2ncnc3nc[nH]c23)CC1", + "COc1ccccc1-c1ccc(N2CCC(n3ccnn3)CC2)nn1", + "Cc1cc(C)n(-c2ccc(-c3noc(C4CC45CCNC5)n3)cn2)n1", + "Cc1cc(=O)n(C2CCCC2)c2nc(NCc3cnccn3)ncc12", + "CCN1CCc2c(cccc2NC(=O)c2ccc3nnc(C)n3n2)C1", + "Cc1ccc(N2CC(N(C)C(=O)c3nn(C)c4ccccc34)C2)nn1", + "Cc1nc(NCCNC(=O)Cc2ccccc2)cc(-n2cccn2)n1", + "CCc1ccc(C(=O)NCCNc2cc(-n3cccn3)ncn2)cc1", + "Cc1ccccc1-c1ccc(N2CCN(Cc3nnco3)CC2)nn1", + "Cc1ccnc(OCC23CCCC2CN(c2nccc(C#N)n2)C3)n1", + "Cc1ccccc1-n1ncc2c(N3CCC(C(N)=O)CC3)ncnc21", + "CC(=O)N1CCCN(c2cc(-c3ccccc3)nc3ncnn23)CC1", + "Clc1ccc2nc(N3CC(N4CC5CCCC5C4)C3)cnc2c1", + "Cc1cc(C2CCCN2C(=O)CNC(=O)NCc2ccc(Cl)cc2)no1", + "Cc1nnc2n1CC(C(=O)O)N(C(=O)CC(C)Cc1ccc(Cl)cc1)C2", + "CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)C1CCC(F)(F)CC1", + "Cc1nn(C)c(C)c1C(=O)NC1(c2ccc(F)cc2F)CCOCC1", + "CC1(O)CN(C(=O)c2cn(C(C)(C)C)nc2-c2ccc(F)cc2F)C1", + "O=C(CCc1ccccc1)NCc1nc(C2CCC(F)(F)CC2)no1", + "Cn1cccc1C(CNC(=O)c1c(F)cccc1F)N1CCOCC1", + "CC(C)CN1CCn2cc(S(=O)(=O)NCc3ccc(F)cc3F)cc2C1=O", + "Cn1c(C(=O)N2CCOCC2CCO)ccc1-c1ccc(F)cc1", + "O=C(C1CCCOC1)N1CCC(c2noc3cc(F)ccc23)CC1", + "Cc1cc(=O)c(OCc2ccccc2F)cn1CC(=O)NC(C)C", + "Cc1sc(NC(=O)c2ccccc2F)c(CN2CCCC2)c1C", + "Cn1ncc2c(=O)[nH]c(NCC(c3ccc(F)cc3)N3CCOCC3)nc21", + "O=C(NCC1CNC1)c1sccc1S(=O)(=O)N1CCc2ccccc2C1", + "Cc1ccc(S(=O)(=O)N2CCCC2C(=O)Nc2nc3c(s2)CCC3)cc1", + "Cc1cc(CNc2ccc(C)c(C#N)n2)cc(N2CCCC2)n1", + "CC(C)N1CC(C)(C)N=C1C(C#N)c1cnnc2ccccc12", + "Cc1ccc(C(CNc2ncnc3ncccc23)N(C)C)cc1", + "c1cnc2nc(C3CCN(CCn4cccn4)CC3)ccc2c1", + "Cc1cc(N2CCCCC2C)n2nc(-c3ccccc3)nc2n1", + "COc1ccc(Nc2ncnc3c2ncn3C)cc1OC1CCCC1", + "Cn1cc(-c2ccc(C(=O)N3CCC(c4ccnn4C)CC3)o2)cn1", + "CN1C(=O)N(c2ccnn2Cc2ccccn2)C(=O)C12CCCCC2", + "O=C(Cc1c[nH]c2cccnc12)N[C@@H]1CC(Cn2cccn2)C[C@H]1O", + "C=CCNC(=O)CN1CCN(C(=O)c2nccc3cccnc23)CC1", + "COc1ccc(C2(CNc3ncnc4[nH]ncc34)CCOCC2)cc1", + "COc1cccc2c(N[C@@H]3CC(Cn4ccnc4)C[C@H]3O)ncnc12", + "CCCN(CC1COc2ccccc2O1)c1ncnc2c1ncn2C", + "CN(C)CCCNc1ccn2ncc(-c3ccc4c(c3)OCO4)c2n1", + "Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O", + "CCOc1ccc2nnc(CNC(=O)CCc3cccc(C)c3)n2n1", + "CCc1ccc(CN(C(C)=O)c2nc3nc(C)c(C)c(=O)n3[nH]2)cc1", + "C/C(=N\\NC(=O)c1ccn(C)n1)c1ccc(NC(=O)C2CCC2)cc1", + "Cc1noc(CN2CCC(Cn3cnc4ccccc4c3=O)CC2)n1", + "Cc1cc(C)cc(N2CC(C)Cn3c2nc2c3c(=O)[nH]c(=O)n2C)c1", + "Cc1noc(C)c1CN1CCCCC1c1nc(-c2cccnc2)no1", + "CCOc1cc(CNc2nnnn2C)ccc1OCc1ccccc1", + "CCOc1cccc(CNc2nn[nH]n2)c1OCc1ccc(C)cc1", + "CCOc1ccc2nc(Nc3nc(=O)c(CC)c(C)[nH]3)nc(C)c2c1", + "Cc1noc(C)c1CN1CCCC(c2nc(-c3ccncc3)no2)C1", + "CCn1cccc1-c1noc(CNC(=O)c2ccc(N(C)C)cc2)n1", + "O=C(NCC(=O)N1CCC(Cn2ccnn2)CC1)c1ccc2c(c1)OCO2", + "Cc1noc(C2CCN(C(=O)Nc3ccc4c(c3)NC(=O)C(C)O4)CC2)n1", + "OC[C@H]1O[C@@H](n2cnc3c(NCCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O", + "CCN1C(=O)COc2cc(-c3noc(C(=O)N4CCN(C)CC4)n3)ccc21", + "CCSc1nnc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)sc(=O)n4C)CC2)s1", + "CC1CN=C2C=C(N3CCN(S(=O)(=O)Cc4cccc(Cl)c4)CC3)N=CN21", + "Cc1cc(N(C)C2CN(c3nc(C(C)C)c(F)c(=O)[nH]3)C2)n2nccc2n1", + "CNCCCN1c2ccccc2CCc2ccccc21", + "CCOc1ccccc1C(=O)NCCN1CCc2sccc2C1", + "Cc1cccc(OCC(=O)N(C)C2CCCc3nc(C)sc32)c1", + "COc1cccc(N(C)C(=S)Oc2cccc(C(C)(C)C)c2)n1", + "CCCC1CC(C)(c2csc(Nc3ccc(C)cc3)n2)OC1=O", + "CCOC(=O)C(C#N)(CCN(C)C)c1csc2ccc(C)cc12", + "CC(C)(C)C1CCc2c(sc3c2C(=O)NC(c2ccco2)N3)C1", + "Cc1ccccc1NC(=O)NCC1(c2cccs2)CCOCC1", + "Cc1c(Cc2ccccc2)sc(NC(=O)C(C)(C)C)c1C(N)=O", + "CC1CN(Cc2ccc(NC(=O)c3cccs3)cc2)CC(C)O1", + "CCCCOc1cccc(/C=N/NC(=O)c2csc(C)c2C)c1", + "O=C(NCc1nc(C2CCCCC2)cs1)OCc1ccccc1", + "CCOc1ccc(NC(=O)N2CCC(c3cccs3)CC2)cc1", + "CCN1CCCc2cc(C(=O)NCc3cccc(OC)c3)sc21", + "CN(C)c1cccc(C(=O)NCC2(O)CCCc3sccc32)c1", + "Cc1scc(C(=O)N/N=C/c2ccc(OCC(C)C)cc2)c1C", + "CCCN(CCC)C(=O)c1ccccc1NC(=O)c1cccs1", + "Cc1[nH]c2ccc(OC(=O)N3CCOCC3)cc2c1C(=O)OC(C)C", + "COC(=O)N1CCC(CNC(=O)c2cc3cccc(OC)c3o2)CC1", + "COc1ccccc1OCCNC(=O)Cn1cc(OC)c(=O)cc1C", + "COc1ccc(N2CCCS2(=O)=O)cc1NS(=O)(=O)c1ccc(C)cc1C", + "CN(C)c1cccc(C(=O)N2CCSC(c3cccs3)CC2)c1", + "CC(C)(C)C1CCc2c(C(=O)N/N=C/c3cccs3)csc2C1", + "Cc1nnccc1C(=O)N1CCN(CCc2ccccc2)CC1", + "Cn1nc(C(=O)N2CCC(c3ccccn3)CC2)cc1C1CC1", + "CCc1cc(NC(=O)C(C)c2cn(C)c3ccccc23)n(C)n1", + "Cc1c(C(=O)N2CC=C(c3ccccc3)CC2)nnn1C(C)C", + "CN(C)C(=O)c1cccnc1N1CCC(c2ccccn2)CC1", + "Cn1cc(C(=O)Nc2ccc([C@@H]3C[C@H]3NCC3CC3)cc2)cn1", + "COc1ccccc1-c1c(C)nn2c(NC(C)C)cc(C)nc12", + "CC(C)CC(C(=O)NCc1nc2ccccc2[nH]1)n1cccc1", + "Cc1cc(N2CCC(COc3ccccn3)C2)nc(C2CC2)n1", + "CC1(C)CC1C(=O)N1CC2CN(c3ccc(C#N)cn3)CC2C1", + "CC(C)(C)c1ccc(C(=O)N2CC(Nc3ccncn3)C2)cc1", + "Cc1nc(C2CCN(C(=O)C3(c4ccccc4)CC3)CC2)n[nH]1", + "CC(C)Cc1nc2ccc(NC(=O)C(C)n3cccc3)cc2[nH]1", + "O=c1ccc(C2CC2)nn1C1CCN(Cc2cccnc2)CC1", + "Cc1ccc(N(C)C(=O)N2CCN(c3ccccn3)CC2)cc1", + "O=C(CCc1ccccc1)N1CCC(Nc2ccncn2)CC1", + "Cc1ccc(-n2cc(C(=O)NCCC3=CCCCC3)nn2)cc1", + "CC(C)(C)c1cc(Nc2ccc(C(N)=O)cc2)nc(C2CC2)n1", + "Cc1ccccc1-c1cc(N2CCN(C)CC2)ncc1C(N)=O", + "COc1ccccc1N1CCN(c2ccnc(C3CC3)n2)CC1", + "Cc1ccc(NC(=O)N(C)C2CN(c3ccccn3)C2)cc1C", + "O=C(Cc1csc(-c2ccccn2)n1)NCC1CN2CCCC2CO1", + "O=C(Cc1ccsc1)N1CCN(C(=O)c2cnn3c2CCCC3)CC1", + "CCSc1ccccc1C(=O)N1CCC(n2cc(NC(C)=O)cn2)C1", + "Cc1c(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)n[nH]c1C1CC1", + "CC(=O)c1cn(CC(=O)N[C@H](CCCNC(N)=O)C(=O)O)c2ccccc12", + "CCCN(CCC)c1nc(SC)nc(-c2ccccc2)c1C#N", + "c1ccc(N2CC3CCN(Cc4csc(C5CC5)n4)C3C2)nc1", + "Cc1cc(C(C)(C)C)cc(C)c1CSc1ncnc2nc[nH]c12", + "Cc1ccc(NC(=S)N2CCN(c3ccccn3)CC2)c(C)c1", + "CCc1cc(-c2nnc(SCCSc3nnc(-c4cc(CC)nn4C)o3)o2)n(C)n1", + "COC1CCCN(C(=O)C2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)C1", + "O=C(C(O)C1(O)CCC1)N1CCC(Cc2cc(F)ccc2F)CC1", + "Cc1nn(C)c(C)c1S(=O)(=O)N1CCC(COc2cccc(C(F)(F)F)n2)CC1", + "CCc1ccc(NC(=O)N2CCC3(C2)NC(=O)N(C(C)C)C3=O)cc1F", + "CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)CO)CC3)c(F)c2)C(=O)O1", + "CCc1ncnc(N(C)CC2CCN(c3ncnc4nc[nH]c34)CC2)c1F", + "COc1cc(OC)cc(C(C(=O)O)N2CCCC(c3nc(C)no3)C2)c1", + "COc1ccc(NC(=O)C(C)N2C(=O)NC3(CCCC3)C2=O)cc1OC", + "CC(C)C[C@H](NC(=O)CCCn1c(=O)[nH]c2ccccc2c1=O)C(=O)O", + "CC(C)[C@H](NC(=O)[C@H](C(C)C)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O", + "O=C(NCc1nnc(-c2ccccc2)s1)N1CCC(N2CCCC2)C1", + "O=C(NC1CCCN(c2cc(N3CCCC3)ncn2)C1)c1ccsc1", + "CCc1c(C(=O)Nc2cccc(-c3nnnn3C)c2)cnn1C(C)(C)C", + "CCCc1cc(NC(=O)N2CCN(c3ccc(C#N)cn3)CC2)n(C)n1", + "Cc1c(C(C)NC(=O)N2CCN(c3ccc(C#N)cn3)CC2)cnn1C", + "Cn1ncc2c(Nc3ccccc3)nc(N3CCN(CCO)CC3)nc21", + "COc1cccc2c1CCN(C(=O)C1CC13CCS(=O)(=O)CC3)C2", + "COc1ccc(C2(C(=O)N3C[C@H]4CCS(=O)(=O)[C@H]4C3)CCC2)cc1", + "CCOc1ccc(CC(=O)NCC(OCCO)c2ccsc2)cc1", + "COc1cccc(C(=O)NCCC(CCO)c2cccs2)c1OC", + "CCOc1ccc(C(=O)NCC(OC)c2ccsc2)cc1OCC", + "COc1cc(C(=O)NCC(C)(C)c2ccsc2)cc(OC)c1OC", + "CC(C)CS(=O)(=O)C1CCCN(C(=O)c2cc3ccccc3o2)C1", + "COc1cc(NS(=O)(=O)c2c(C)c(C)cc(C)c2C)cc(OC)c1", + "Cc1ccc(Cl)cc1N1CCN(S(=O)(=O)CCN2C(=O)CCCC2=O)CC1", + "Cc1cc(OCC(=O)NCCC2=CCCCC2)cc(C)c1Cl", + "Cc1cc(N2CCN(C3CCN(CC(F)(F)F)C3=O)CC2)nc(C2CC2)n1", + "CC(C)(C)n1cc(NC(=O)N2CCCc3ccccc3C2)cn1", + "Cc1[nH]ncc1CNC(=O)NC1CCC(c2ccccc2)CC1", + "Cc1cc(NC(=O)N(Cc2ccccn2)CC(C)C)cc(C)n1", + "CCc1cccc(CN[C@H]2CCC(=O)N[C@@H]2c2cnn(C)c2)c1", + "CC(C)CC(NC(=O)C1CCn2ncnc2C1)c1ccccc1", + "Cc1cc(C)n(-c2ccccc2NC(=O)CCC2CCNC2)n1", + "CCc1ccc(CCNC(=O)C2CCCc3nnn(C)c32)cc1", + "CC(C)c1nn(C)cc1C(=O)N1C[C@@H](N)[C@H](c2ccccc2)C1", + "Cc1ccc2ncnc(NC3CCN(C4CCOC4)CC3)c2c1", + "CN1C2CCCC1CC(NC(=O)c1nn(C)c3ccccc13)C2", + "CN1[C@@H]2CCC[C@H]1CC(NC(=O)c1nn(C)c3ccccc13)C2", + "CC(C)c1nc2ccccc2n1C1CN(C2CCCNC2=O)C1", + "CCN1CCCC1CNCc1cccc(Oc2ncccn2)c1", + "Cn1nccc1-c1ccc(CCNC(=O)NC2CCCC2)cc1", + "Cc1ccc(C)c(N2CCN(c3nc(=O)c(C)c(C)[nH]3)CC2)c1", + "O=C(c1c[nH]c2ncccc12)N1CCN(C2CCCCC2)CC1", + "Cc1cc(N2CCC(COc3ccncc3C)CC2)nc(C)n1", + "Cc1cc(C)nc(N2CCC(COc3ncccc3C)CC2)n1", + "CCc1cnc(N2CCCC(COc3ccnc(C)c3)C2)nc1", + "CC(C)c1noc(CN2CC3CN(c4ccccc4)CC3C2)n1", + "CN(C)c1cccc(C(=O)N2CCCCC2c2ccnn2C)c1", + "Cc1cccc(OCC2CCCN(c3nc(C)cc(C)n3)C2)n1", + "Cc1cc(OCC2CCN(c3ncnc(C)c3C)CC2)ccn1", + "COc1ccnc(N2CCN(C(=O)c3cc[nH]c3C(C)C)CC2)c1", + "O=C(NCc1cnn2ccccc12)NC1CCOC2(CCCC2)C1", + "CC1CCN(c2nnc(-c3ccc4c(c3)OCCO4)n2C)CC1C", + "Cc1ccc(C(=O)NC(C(=O)Nc2cc(C)nn2C)C(C)C)cc1", + "COc1cccc2c1CCC2(N)C(=O)NCc1ccn(C(C)C)n1", + "CCCOc1ccc2c(c1)CCN(C(=O)Cc1cn(CC)nn1)C2", + "CC(C)COC1CCN(C(=O)c2ccccc2-n2ccnn2)CC1", + "CCc1ccc(O)c(C(=O)NC2CCN(c3nccn3C)CC2)c1", + "CCN1CC[C@H]2OCCN(C(=O)Cc3ccc4cn[nH]c4c3)[C@H]2C1", + "Cc1ccccc1Cc1noc(C2CCN(C(=O)N(C)C)CC2)n1", + "O=C(N[C@@H]1CC(Cn2cccn2)C[C@H]1O)c1cc2n(c1)CCCC2", + "CCCNC(=O)C1CCCN(C(=O)Cc2ccc3cn[nH]c3c2)C1", + "COc1ccc(-c2noc(C(C)N3CCC4(CCNC4)C3)n2)cc1", + "CC(C)c1noc(CN2CCCNC(=O)C2Cc2ccccc2)n1", + "CCC(C)C(=O)N1CCCC(C(=O)NCc2ccnc(C#N)c2)C1", + "CCOc1ccccc1CCNC(=O)C1CCc2nc(C)nn2C1", + "COCCC(=O)N1CCCC(c2nncn2Cc2ccccc2)C1", + "O=C(Cn1c(CN2CCOCC2)nc2ccccc21)N1CCCC1", + "Cc1c(NC(=O)N2CCC(C)CC2)c(=O)n(-c2ccccc2)n1C", + "CN(C)C(=O)N1CCC(CNC(=O)c2cc3ccccc3[nH]2)CC1", + "CN1CC2(CC3CCC(C2)N3c2ccnc(C3CC3)n2)OCC1=O", + "CCCOc1ccc(CCC(=O)N2CCC(n3ccnn3)C2)cc1", + "Cc1cc(N2CCC(NC(=O)C(C)Oc3ccccc3)CC2)n[nH]1", + "O=C(NCCCc1ccccc1)Nc1cnn(C2CCOCC2)c1", + "O=C(NCCCNC1CCCCC1)c1nc(=O)c2ccccc2[nH]1", + "CC(C)(C)OC(=O)N1CCN(c2cc(-c3ccccc3)[nH]n2)CC1", + "CCOc1ccc(CN2CCN(C(=O)c3cccn3C)CC2)cn1", + "COc1cccc(CCC(=O)N2CCC(c3n[nH]c(C)n3)CC2)c1", + "CCOc1ccc(CC(=O)N2CCC(c3nncn3C)CC2)cc1", + "COc1ccc(CCC(=O)N2CCCC(c3n[nH]c(C)n3)C2)cc1", + "Cc1cc(C)c(C#N)c(N2CCOC(C(=O)N3CCCCC3)C2)n1", + "O=C1C2CCCN2C(=O)N1CCN1CCN(c2ccccc2)CC1", + "CC(C)Oc1ccc(C(=O)N2CCCC(c3cnn(C)c3)C2)cn1", + "CCn1cc(NC(=O)NCCCN2CCCC2=O)c2ccccc21", + "Cc1c(C2CCN(C(=O)NCCc3ccccc3)CC2)noc1N", + "CCc1cnc(N2CCCC(COc3cccc(OC)n3)C2)nc1", + "COCCC(=O)N1CCCCC1c1nncn1Cc1ccccc1", + "CCn1ccnc1N1CCN(C(=O)C(C)Oc2ccccc2)CC1", + "Cc1ccc(C2(COC(=O)C(C)C)CO2)c(OC(=O)C(C)C)c1", + "O=C(CCc1ccccc1Br)N1CCCN(C2CCOC2)CC1", + "CC(O)C(NC(=O)C1CCCC1)C(=O)NCC(O)c1ccccc1F", + "NC(=O)C1(O)CCN(C(=O)c2ccnc(OC3CCCCC3)c2)CC1", + "COCC1(O)CCN(C(C)C(=O)N2CC(=O)Nc3ccccc32)CC1", + "COc1ccccc1N1CC(C(=O)NCC2CN(C)CCO2)CC1=O", + "CCCCOc1ccc(C(C)NC(=O)c2cc(=O)[nH]n2C)cc1OC", + "CCOc1nn(CC)cc1C(=O)NCCc1ccc(OC)c(OC)c1", + "COc1ccc(N2CC(CNC(=O)NC3CCCCC3)OC2=O)cc1", + "CCOC(=O)N/N=C1/CCN(Cc2ccccc2)CC1C(=O)OCC", + "CCCCCn1c(=O)[nH]c2cc(C(=O)NCCCOC)ccc2c1=O", + "CN(C)C(=O)N1CCC(CNC(=O)c2cccc3c2OCCO3)CC1", + "CCOC(=O)N1CCC(NC(=O)c2ccnc(OCC3CC3)c2)CC1", + "CC(C)(C)OC(=O)N1CCCC1C(=O)N1CC(Oc2cccnc2)C1", + "CCOC(=O)N1CCC(NC(=O)c2c(OC)cc(=O)n3c2CCC3)CC1", + "CC1(CCN2CCCCC2)C(=O)CCc2ccccc21", + "CCCCCCCCCc1cc(=O)c2ccccc2[nH]1", + "O=C(C1CCCOC1)N1CCC(OCc2ccccc2)CC1", + "COc1ccc([C@@H]2C[C@H]2C(=O)N2CC[C@H](C)O[C@H](C)C2)cc1", + "O=C(OCCN1CCOCC1)C1(c2ccccc2)CCCC1", + "CC(=O)OC(C)(C)C(=O)N1CCCCC(c2ccccc2)C1", + "CCCCC(=O)Nc1ccc(C(=O)OC2CCCCC2)cc1", + "COc1ccc(C2(C(=O)N3CCCCC3)CCOCC2)cc1", + "CC(CCc1ccccc1)NC(=O)C1CCCCC1C(=O)O", + "CCOC(=O)c1ccccc1NC(=O)CCC1CCCCC1", + "Cc1ccc(C(C)C)c(OCC(O)CNCc2ccco2)c1", + "CCOC(=O)c1ccc(NC(=O)CCC2CCCCC2)cc1", + "COc1ccc(C2CCCCN(C(=O)C3CCOC3)C2)cc1", + "COCCOc1ccc(C(=O)NCCC2=CCCCC2)cc1", + "Cc1ccc(NC(=O)C2CCC(C)(C(=O)O)C2(C)C)cc1C", + "CCOc1ccccc1CNC(=O)CN1CCCCCCC1=O", + "COc1ccccc1C1CCN(C(=O)NC2CCC(O)CC2)C1", + "COc1ccc(C2CCCN2C(=O)NCC2CCOCC2)cc1", + "CNC(=O)C1CN(C(=O)C(Cc2ccccc2)C(C)C)CCO1", + "Cc1cc(CCNC(=O)N2CCC3(CCOC3)C2)cc(C)c1O", + "CC1(CNC(=O)NCC2OCCc3ccccc32)CCOCC1", + "COCC(NC(=O)N1CCOCC2(CCC2)C1)c1ccccc1", + "CC(C)(C)C(=O)NCC(=O)N1CCOC(Cc2ccccc2)C1", + "COc1ccc(CC(=O)N2CCN(CC(O)C3CC3)CC2)cc1", + "Cc1cnccc1OCC1CCN(C(=O)C2CCCCO2)CC1", + "COCCN1C(=O)CCc2cc(NC(=O)CC(C)(C)C)ccc21", + "CC(C(=O)N1CCN(C(=O)OC(C)(C)C)CC1)c1ccccc1", + "O=C(Nc1ccc(OCC2CCCO2)cc1)NC1CCCCC1", + "O=C(Nc1ccccc1OCC1CCCO1)NC1CCCCC1", + "CC(C)(C)OC(=O)N1CCC2(CC1)CC(N)c1ccccc1O2", + "CCOc1ccccc1C(=O)N1CCN(CC(O)C2CC2)CC1", + "O=C(COCc1ccccc1)N1CCCN(C2CCOC2)CC1", + "CC(C)(C)OC(=O)N1CCC(C(=O)NCc2ccccc2)CC1", + "CCCC(=O)N1CCC(C(=O)Nc2ccc(OCC)cc2)CC1", + "Cc1ccccc1CC(=O)N1CCN(C(=O)OC(C)(C)C)CC1", + "COCCCn1c(SCC(N)=O)nnc1-c1ccc(C(C)(C)C)cc1", + "CCCCN(CCCC)C(=O)CSc1nc2sc(C)c(C)c2c(=O)[nH]1", + "CC(C)(C)OC(=O)NCCCNC(=O)c1ccnc(OC2CCSC2)c1", + "CC(=O)N1CCN(CC#CCOC2CCN(c3nc(C)ns3)CC2)CC1", + "CCCCOc1ccc(S(=O)(=O)Nc2cnc(N(C)C)nc2N(C)C)cc1", + "CCN1CCCCC1CNC(=O)NCC(CO)c1ccc(F)cc1", + "Cc1nn(CCO)c(C)c1CN[C@@H]1CCN(c2cc(=O)n(C)c(=O)n2C)C1", + "COCCN1CCN(C(=O)Nc2ccc(N3CCN(S(C)(=O)=O)CC3)nc2)CC1=O", + "CCCNC(=O)[C@H]1O[C@@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)CC", + "O=C(NC1CCC2(CCOCC2)CC1)[C@]12CCC[C@H]1NCC2", + "CCCCN(CCCC)CCCOC(=O)c1ccc(N)cc1", + "CC(C)[C@H]1COC(C2(C3=N[C@@H](C(C)C)CO3)CCCCC2)=N1", + "CC12CCC(C(=O)NCCN3CCCCC3)(CC1=O)C2(C)C", + "Cc1ccc(C(C)C)c(OCCOCCN2CCNCC2)c1", + "O=C(C1CCC(C(=O)N2CCCCC2)CC1)N1CCCCC1", + "CC(C)(C)C(=O)N1CCN(c2nc(CN3CCCCC3)cs2)CC1", + "O=C(NCCN1CCC(O)CC1)C1CCCC2CCCCC21", + "O=C(CC1CCCC1)NCC1CCN(C2CCOCC2)CC1", + "C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@@H]([C@H](O)[C@@H](O)C=O)[C@H](O)CO)O[C@H](CO)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O", + "NCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21", + "NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1O", + "Fc1ccc(Oc2cc(-c3nc(-c4cnc5cnccn45)no3)ccn2)c(F)c1", + "O=C(O)c1ccc2c3c1cccc3c(=O)n1c3ccccc3nc21", + "O=C(Nc1nc2ccc3scnc3c2s1)c1ccc2ccccc2c1", + "Brc1cc2c(cc1/C=N/c1c(-c3ccco3)nc3ccccn13)OCO2", + "O=c1cc(-c2ccccc2)oc2c1ccc1ccccc12", + "O=c1cc(-c2ccccc2)oc2ccc3ccccc3c12", + "Cc1c(C#N)c(N)c(C(=O)c2ccc(Br)cc2)n1-c1ccc(Cl)cc1", + "Fc1ccccc1-c1noc(-c2cncnc2NCc2ccccc2Br)n1", + "O=S(=O)(c1cccn2cnnc12)N(Cc1ccccc1F)c1ccc(F)c(F)c1", + "O=S(=O)(O)c1ccc2cc(N=Nc3cc(S(=O)(=O)O)c4cccnc4c3O)ccc2c1", + "CS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)c(Cl)c1", + "O=C(Cc1ccccc1Cl)Nc1ccc(-c2ccc3nncn3n2)cc1", + "N#Cc1cnc(N2CC(n3nc(-c4ccccc4)ccc3=O)C2)c(Cl)c1", + "COc1cccc(-c2cc(F)c(Nc3ncccc3C(=O)O)c(F)c2)c1", + "COc1ccc(-c2cc(C(F)(F)F)n3nc(-c4cccs4)cc3n2)cc1OC", + "Cc1cc(-c2cccnc2)c(C#N)c(SCc2cccc(F)c2)n1", + "Cc1cccc(OC(=O)c2sc3nc(-c4ccco4)ccc3c2N)c1", + "O=C1NC2CCc3nc4ccccc4c(=O)n3C2=Nc2ccccc21", + "Cc1cc(-c2nc3ncccc3o2)ccc1NC(=O)c1cccnc1", + "CCc1nc2cc(-c3noc(-c4cccc5[nH]ccc45)n3)ccc2o1", + "Cc1sc2ncn(/N=C/c3ccccn3)c(=O)c2c1-c1ccccc1", + "c1ccc(CCc2nnc3sc(-c4cc5ccccc5o4)nn23)cc1", + "Cc1c(-c2nnc3n2N=C(c2ccccc2)CS3)oc2ccccc12", + "c1ccc(Cc2nnc3n2N=C(c2cc4ccccc4o2)CS3)cc1", + "Cc1nc(-c2ccccc2NC(=O)c2ccc3nccnc3c2)cs1", + "Cc1ccccc1-c1cc(C(=O)Nc2nncs2)c2ccccc2n1", + "O=C(NCCn1nc(-c2ccc(F)cc2)ccc1=O)c1cccc(Br)c1", + "O=C(O)CCCc1nc(-c2ccc(Cl)c(Cl)c2)c(-c2ccccc2)o1", + "O=C(CC1(O)C(=O)Nc2c(Cl)ccc(Cl)c21)c1ccc(C2CC2)cc1", + "O=C(NCCc1coc(-c2ccc(F)cc2)n1)C(F)(F)c1ccccc1", + "O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(-c3ccc(OC(F)(F)F)cc3)nc1)C2", + "Cc1c(C#N)cccc1C(=O)Nc1ccc(-n2ccnc2C)c(F)c1", + "Cn1nccc1-c1cccc(-c2noc(Cc3ccccc3F)n2)c1", + "Cn1ccc(Cn2cnc3cc(-c4ccccc4)sc3c2=O)cc1=O", + "O=C(Cc1noc2ccccc12)NCc1cccnc1-c1cccs1", + "Cn1c(SCc2cc(=O)[nH]c3ccccc23)nc2ccccc2c1=O", + "Cc1cc2nnc(SCc3ccc4c(c3)OCO4)n2c2ccccc12", + "Cc1cccc2sc(N(Cc3ccccc3)C(=O)c3ccno3)nc12", + "c1ccc(-c2nc3c(c(-n4ccc5cnccc54)n2)CCC3)nc1", + "Cc1cc(NCc2ccccn2)n2c(nc3ccccc32)c1C#N", + "Cn1c2ccccc2n2c(SCc3cnc4ccccc4c3)nnc12", + "O=C(NCc1ccsc1)C1c2ccccc2Oc2ccccc21", + "COC(=O)Nc1c(N)nc(-c2nn(Cc3ccccc3F)c3ncc(F)cc23)nc1N", + "Cn1cc(C(=O)Nc2ccc3c(c2)OCCO3)c2ccccc2c1=O", + "Cn1c(=O)cc(C(=O)Nc2ccc3c(c2)OCCO3)c2ccccc21", + "Cc1ccc(-c2cc(C(=O)NCc3ccc4c(c3)OCO4)no2)cc1", + "Cn1nc(-c2ccccc2)c2c(=S)n(Cc3ccccc3)ncc21", + "O=C(/C=C/c1ccc(O)cc1)CC(=O)/C=C/c1ccc(O)cc1", + "CC(=O)Oc1ccc2c(=O)c(-c3ccccc3)c(C)oc2c1C", + "CCc1cc2c(C)cc(=O)oc2cc1OC(=O)c1ccccc1", + "Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O", + "CC(C)Cn1c(-c2cccc(Cl)c2)nc2nc3ccccc3nc21", + "COc1ccc(N2CC(CNC(=O)c3cccc(C(F)(F)F)c3)OC2=O)cc1", + "COC(=O)N1CCc2ccc(F)cc2C1C(=O)Nc1cccc(OC(F)F)c1", + "Fc1cccc2oc(N3CCCCC3c3nc4ccccc4[nH]3)nc12", + "N#Cc1ccc(C(=O)N/N=C/c2ccc(N3CCCC3)cc2)c(F)c1", + "O=C(c1ccc(-c2ccc(F)cc2)s1)N1CCN(c2cccnn2)CC1", + "O=C(NCCc1csc(-c2ccc(F)cc2)n1)c1cc2c(nn1)CCC2", + "CCOc1ccc2c(=O)c(Oc3ccc(F)cc3)c(C)oc2c1C", + "NC(=O)c1cccc(NC(=O)c2c(-n3cccc3)sc3c2CCC3)c1", + "CC(=O)Nc1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1", + "Cc1ccccc1C(=O)Nc1ccccc1NC(=O)Nc1cccs1", + "CC(C)S(=O)(=O)c1ccc2nccc(Nc3ccc4scnc4c3)c2c1", + "Cc1cccc(CS(=O)(=O)Nc2ccccc2-c2cn3ccsc3n2)c1", + "C[C@H](N=C(NC#N)Nc1cccc2ncccc12)c1ccccc1", + "N#Cc1cnc(N(Cc2ccccc2)Cc2ccccc2)nc1N", + "N#Cc1ccnc(N2CC(n3c(C4CC4)nc4ccccc43)C2)c1", + "Cc1cc(-c2ccncc2)c(C#N)c(SCC(=O)n2nc(C)cc2C)n1", + "CSc1nnc(CNC(=O)COc2ccc(Cl)cc2Cl)n1-c1cccc(C)c1", + "O=C(c1ccc2nnc(C3CC3)n2n1)N1CCN(c2ccc(F)c(Cl)c2)CC1", + "CCNC(=O)c1[nH]nc(-c2cc(Cl)c(O)cc2O)c1-c1ccc(OC)cc1", + "COC(=O)N(OC)c1ccccc1COc1ccn(-c2ccc(Cl)cc2)n1", + "COc1cccc2cc(C(=O)N3CCCC(Oc4ncc(Cl)cn4)C3)oc12", + "O=C1Nc2nc(Cl)ccc2C2(CCN(C(=O)OCc3ccccc3)CC2)O1", + "COc1ccc(-c2cnc(S(=O)(=O)CC(=O)Nc3cccc(Cl)c3)n2C)cc1", + "Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc2onc(C(=O)N3CCCC3)c2c1", + "NC(=O)c1ccn(-c2cnc(NCC3(c4ncccc4F)CC(F)C3)nc2)c1", + "Fc1cccc(Nc2nc(Nc3ccccc3F)nc(N3CCOCC3)n2)c1", + "Cc1cccc(CS(=O)(=O)N2CCc3nc4ccc(F)cn4c(=O)c3C2)c1", + "O=C(C1CCCC1)N(Cc1cccnc1)c1nc2ccc(F)cc2s1", + "CCN1CCc2nc3sc(C(=O)c4ccc(F)cc4)c(N)c3cc2C1", + "Cc1cc(C)c(-c2csc(NC(=O)c3ccccc3)n2)c(C)c1", + "CCC(C(=O)Nc1nc(-c2ccccc2)cs1)c1ccccc1", + "S=c1nc(-c2ccccc2)n(Cc2ccco2)c2c1CCCC2", + "Cc1cs/c(=N\\C(=O)c2ccccc2)n1CCc1ccccc1", + "Cn1cc(SCC(=O)N2CCc3ccccc32)c2ccccc21", + "Cc1cc(C)c(/C=N/NC(=O)c2csc3ccccc23)c(C)c1", + "Cc1nc(SCC(=O)c2ccccc2)c(C#N)c2c1CCCC2", + "COc1ccc(-c2ccc(SCc3ccccc3C)nn2)cc1", + "CC(C/C=N/NC(=O)c1csc2ccccc12)c1ccccc1", + "Cc1cccc(C)c1NC(=O)CSc1cccc2cccnc12", + "Cc1nc(-c2ccc(NC(=O)c3ccc(C)c(C)c3)cc2)cs1", + "NC(=O)C1CCN(S(=O)(=O)c2cnn(-c3ccccc3)c2)c2ccccc21", + "O=C1CCCc2cc(NS(=O)(=O)c3cnn(-c4ccccc4)c3)ccc2N1", + "C[C@@H](c1ccc2[nH]c(=O)sc2c1)c1ccn(-c2ccc(OCCO)cn2)n1", + "CCOCc1nnc(NC(=O)c2cccc(NC(=O)c3ccccc3)c2)s1", + "COc1ccccc1-c1ccc(=O)n(C2CN(C(=O)c3scnc3C)C2)n1", + "CN(C)c1ccc(N=Nc2ccc(C(=O)ON3C(=O)CCC3=O)cc2)cc1", + "COc1ccc(OC)c(N2CC(c3nc(-c4ccccn4)no3)CC2=O)c1", + "C[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)n1nnc2ccccc2c1=O", + "NC(=O)CCNC(=O)c1ccc(NC(=O)c2csc(Nc3ccccn3)n2)cc1", + "COc1ccccc1N=c1scc(-c2ccc(Br)cc2)n1CCCO", + "COc1ccc(OCC(O)Cn2cnc(-c3ccc(Br)cc3)c2)cc1", + "Cn1cc(-c2cnc(OC3CCN(C(=O)c4cncc(Br)c4)CC3)nc2)cn1", + "COc1ccccc1N1CCN(C(=O)c2nnn(-c3ccc(Br)cc3)n2)CC1", + "O=C(Nc1ccc(Cl)cc1)N1CCN(c2cccc3[nH]ccc23)CC1", + "Cn1cc(C(=O)NC2CCCC2)c2[nH]c(=O)n(-c3ccc(Cl)cc3)c(=O)c21", + "Cc1nc2cncc(N3CCN(Cc4nc5ccc(Cl)cc5c(=O)[nH]4)CC3)n2n1", + "Cc1nc2ccccc2n1C1CN(Cc2ccc(OC(F)F)cc2)C1", + "O=C(NCc1nc2c(c(=O)[nH]1)COCC2)C1(c2c(F)cccc2F)CCC1", + "O=c1cccc2n1CC1CC2CN(Cc2cccc(C(F)(F)F)c2)C1", + "CCS(=O)(=O)N1CCCc2cc(NC(=O)c3ccccc3C(F)(F)F)ccc21", + "Cc1ccc(N2CC(CNS(=O)(=O)c3cccc(C(F)(F)F)c3)CC2=O)cc1", + "COC(=O)C1CCC(NC(=O)c2cc(-c3ccccc3C(F)(F)F)on2)CC1", + "Cc1cc2n(n1)C(C(F)(F)F)CCN2C(=O)c1cccc(N2CCCC2=O)c1", + "CC1CCCC(C)N1C(=O)c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1", + "CN(c1ncccc1C(F)(F)F)C1CCCN(C(=O)Nc2c(F)cccc2F)C1", + "CC(=O)Nc1cccc2c1CCCN2C(=O)Cc1cccc(F)c1", + "O=C(Cc1cccc(F)c1)N[C@H]1CCC(=O)N[C@@H]1c1ccccc1", + "Cc1ccc(NC(=O)Cc2ccc(F)cc2)cc1N1CCCC1=O", + "COc1ccc2[nH]cc(CCNC(=O)Cc3ccc(F)cc3)c2c1", + "O=C(Nc1ccc(CC(=O)N2CCCC2)cc1)c1cccc(F)c1", + "CC(C)c1ccc(NC2CC(=O)N(c3ccc(F)cc3)C2=O)cc1", + "O=C(CCc1ccccc1)NC1CC(=O)N(c2ccc(F)cc2)C1", + "O=C(Cc1ccc(F)cc1)Nc1ccc(N2CCCCC2=O)cc1", + "COc1cc2c(cc1OC)CN(Cc1ccc(C#N)cc1F)CC2", + "COC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)c1ccc(F)cc1", + "COc1ccc(NC(=O)COc2ccccc2F)cc1N1CCCC1=O", + "O=C(c1cnc2ccccn12)N1CCC(Cc2ccccc2)C1", + "CCN(C)C(=O)c1cc(-c2ccccc2)n(-c2ccccc2)n1", + "Cc1cccnc1-c1noc(CC2CCCc3ccccc32)n1", + "Cc1nc2c(C(=O)NC3(c4ccccc4)CCC3)cccc2[nH]1", + "O=C(Cc1ccc2ccccc2c1)Nc1cc(C2CCC2)[nH]n1", + "COc1ccccc1C(C#N)N1N=C(C)CC1c1ccccc1", + "Cc1ccc(CNCc2cccc(Oc3ncccn3)c2)cc1", + "Cc1ccc(C)c(NC(=O)c2cc(C)nn2-c2ccccc2)c1", + "Cc1ccn(CC(O)Cn2c3ccccc3c3ccccc32)n1", + "CN(Cc1ccccc1)Cc1cc(=O)nc(-c2ccccc2)[nH]1", + "O=C(NCCCn1ccnc1)c1ccc(-c2ccccc2)cc1", + "CC(C)c1cccc(NC(=O)c2ccc(-n3cccn3)cc2)c1", + "CCc1ccccc1NC(=O)c1cnn(-c2ccccc2)c1C", + "O=C(Cc1cccc2ccccc12)N1CC(Cn2ccnc2)C1", + "Cc1cc(C)c(NC(=O)c2cc3ccccc3nc2N)c(C)c1", + "Cc1ccc(C)c(C(=O)NCc2ccc(-n3ccnc3)cc2)c1", + "Cc1ccc(-n2cccc2CC(=O)NCc2ccncc2)cc1", + "Cc1ccc(/C=N/NC(=O)Cc2c[nH]c3ccccc23)c(C)c1", + "CC(=O)Nc1nc2c(c(-c3ccccc3)c1C#N)CCCCC2", + "Cc1cc(C(=O)NC(C)c2ccccc2)n(-c2ccccc2)n1", + "Cc1cccc(N2CC(c3nc4ccccc4[nH]3)CC2=O)c1C", + "CCc1cccc(C)c1NC(=O)c1ccc(-n2cccn2)cc1", + "CCCCc1ccc(NC(=O)c2ccc3nccnc3c2)cc1", + "CCc1c(C#N)c(S[C@@H](C(N)=O)c2ccccc2)nc(N(C)C)c1C#N", + "CC(C)(C)c1ccc(OCc2nn3c(-c4cccnc4)nnc3s2)cc1", + "CSCCC(NC(=O)c1c[nH]c2ccccc12)c1nnc2ccccn12", + "CCn1cc(C2CC(=O)Nc3c2c(C)nn3-c2nc3ccccc3[nH]2)cn1", + "CC1=C(C(=O)OCC(C)C)C(c2ccc(Cl)cc2Cl)N2C(=O)CCSC2=N1", + "O=C(c1ccnc(-c2ccc(Cl)cc2)n1)N1CCOC2(CCOCC2)C1", + "Cn1nc(CNC(=O)C(C)(C)Oc2ccc(Cl)cc2)cc1-c1ccco1", + "O=C(N[C@@H]1CC(Cn2ccnc2)C[C@H]1O)c1cn[nH]c1-c1ccc(Cl)cc1", + "COc1cccc(NC(=O)C2CCN(c3nnc4c(Cl)cccn34)CC2)c1", + "NS(=O)(=O)c1cc(C(=O)N2CCCCC2Cc2ccc(F)cc2)ccc1F", + "Cc1cc2nc3n(c(=O)c2n1Cc1ccc(F)cc1)CCCCC3", + "CCOc1ccc(C(=O)N2CCOC(c3cccc(F)c3)C2)cc1", + "COc1cccc(OC)c1C(=O)N1CCC(c2cccc(F)c2)C1", + "Fc1ccc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)cc1", + "COc1ccc(C(=O)NCC(O)(c2ccccc2)C2CC2)cc1F", + "CCc1c(C)nc(SCC(=O)Nc2nc(-c3ccc(OC)cc3)cs2)[nH]c1=O", + "Cn1cc(C(=O)N2CCCCC2Cc2ccccc2Br)ccc1=O", + "CC(C)(C(=O)NCc1cc2c([nH]c1=O)CCC2)c1ccccc1Br", + "COc1ccc(Br)cc1C1C(C(=O)OC(C)C)=C(C)N=C2SCCC(=O)N21", + "COC(=O)CCNC(=O)C(Cc1ccccc1)NC(=O)c1nc(SC)ncc1Cl", + "COc1ccc(Cl)cc1NC(=O)NCCN1c2ccccc2N(C2CC2)S1(=O)=O", + "CNc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2OC)nc2[nH]cc(Cl)c12", + "COc1ccc(CCNC(=O)NCC(O)c2ccc(C(F)(F)F)cc2)cc1", + "CCc1cncnc1N1CCN(Cc2nc3ccc(C(F)(F)F)cc3[nH]2)CC1", + "Cc1nnc(NC(=O)CN2CCC3(CC2)NC(=O)N(Cc2ccc(F)cc2)C3=O)s1", + "O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(I)cc1", + "CNCCCC1c2ccccc2C=Cc2ccccc21", + "CNCCC=C1c2ccccc2CCc2ccccc21", + "COC(=O)Cc1cc(=O)n(-c2ccc(C(=O)N3C4CCC3CC4)cc2)[nH]1", + "Cc1ncc([N+](=O)[O-])cc1C(=O)N1CC(c2ccccc2)OCC1(C)C", + "COc1ccc(C2=C(C(C)=O)C(C)Nc3c2c(=O)n(C)c(=O)n3C)cc1", + "O=C(Cn1nc2c(cc1=O)CCCC2)N[C@@H](Cc1ccccc1)C(=O)O", + "CC(=O)Nc1cccc2c(C(=O)N3CCC4(CC3)OCCO4)ccnc12", + "Cc1cc(C(=O)N2CCN(c3nc4c(S(C)(=O)=O)cccc4s3)CC2)c(C)o1", + "COc1cc2c3c(c1OC)-c1ccccc1C[C@H]3N(C)CC2", + "O=C(c1ccc(OCc2ccccc2)cc1)C1CCNCC1", + "CCc1ccc(C2SCC(=O)N2Cc2ccc(OC)cc2)cc1", + "COc1ccc(CN2CCC(Oc3nccc(C(F)(F)F)n3)CC2)cc1OC", + "CCc1ncnc(N(C)CC2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)c1F", + "CCS(=O)(=O)C1CCN(C(=O)c2cnccc2Oc2ccccc2)CC1", + "COc1ccc(-c2cncc(C(=O)NCC3CCS(=O)(=O)CC3)c2)cc1", + "CCOc1ccccc1C(=O)N1CCc2c(cccc2S(=O)(=O)NC)C1", + "O=C(Cc1ccccc1)Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1", + "COc1ccc(C2=NN(S(C)(=O)=O)C(c3cccc(C)c3)C2)cc1OC", + "CCOc1ccc(CC(=O)Nc2ccc(N3CCCS3(=O)=O)cc2)cc1", + "COc1cc(C)c(C)cc1S(=O)(=O)Nc1ccc(N2CCCC2=O)cc1", + "COc1ccc(NS(=O)(=O)CCc2ccccc2)cc1N1CCCC1=O", + "CC(C)=CCC/C(C)=C/COc1ccc2ccc(=O)oc2c1", + "CC(C)=CCC/C(C)=C/Cc1cc2ccc(=O)oc2cc1O", + "CC(C)=CCc1c2c(cc3ccc(=O)oc13)CC(C(C)(C)O)O2", + "CC1=CC(=O)C[C@H]2[C@@H]1CC[C@@H](C)[C@]21CO[C@H](c2ccoc2)C1=O", + "C=CC(C)(C)c1cc2cc3c(cc2oc1=O)O[C@H](C(C)(C)O)C3", + "Cc1ccccc1CNC(=O)C1(C)CCN(S(=O)(=O)c2ccc(Br)s2)CC1", + "Cc1nc(-c2ccc(F)cc2)nc(OCCCN2CCCCC2)c1Cl", + "CC(Oc1ccccc1C(F)(F)F)C(=O)N1CCC(NC(=O)C2CC2)CC1", + "O=C(NC1CCN(C(=O)c2ccccc2C(F)(F)F)CC1)C1CCOCC1", + "Cc1ccc(C(C)C)c(OCC(=O)NNC2=C(C(=O)C(F)(F)F)CCC2)c1", + "COc1cc(C)n(CCNC(=O)CCc2ccc(F)c(C)c2)c(=O)c1", + "CC1=C(C(=O)OCC2CCCCC2)C(c2ccccc2F)NC(=O)N1", + "Cc1nc(C(C)C)ccc1C(=O)N1CCC(Oc2ccccn2)C1", + "Cc1nc(-c2ccccc2)ncc1C(=O)NC1CCC(CO)CC1", + "O=C(CCC1CCNC1)Nc1ccc(OCc2ccncc2)cc1", + "CC(C)c1cc(C(=O)N[C@@H]2C=C[C@H](CO)C2)nn1-c1ccccc1", + "CNC(=O)C1CCN(C(=O)CCc2ccc3ccccc3n2)CC1", + "Cc1ccc(O)cc1C(=O)N1CCCC2c3ncn(C)c3CCC21", + "O=C(NCC1(C(O)c2ccccc2)CC1)c1n[nH]c2c1CCCC2", + "O=C(c1cc(C2CC2)oc1C1CC1)N1CCCC(c2ccn[nH]2)C1", + "CCN(CCNC(=O)c1ccc(-c2ccccc2)[nH]c1=O)C1CC1", + "O=C(C1CCCC1)N1CC2CCC2(Nc2nc3ccccc3o2)C1", + "Nc1ccccc1NC(=O)CCCCCC(=O)Nc1ccccc1", + "COc1ccc2c(c1)CCN(C(=O)C1CCc3nc(C)[nH]c3C1)C2", + "C=CC(C)(C)c1[nH]c2ccccc2c1C[C@@H]1NC(=O)[C@H](C)NC1=O", + "CC(C)c1ccc(C(=O)NCCCNC(=O)c2ccncc2)cc1", + "CCC(C(=O)N1CC(Cn2nc(C)ccc2=O)C1)c1ccccc1", + "CC(C)c1ccc(OCC(=O)NC2CN(c3ccccn3)C2)cc1", + "CC(C)n1cccc1CNC(=O)COc1cccc2c1ccn2C", + "O=C(Cn1cnc2c(c1=O)CCCC2)NCCCc1ccccc1", + "CCC(C(=O)NCCn1cnc(C2CC2)cc1=O)c1ccccc1", + "CC(C)(C)c1ccc(C(=O)NCCNC(=O)c2ccccn2)cc1", + "CCOc1ncccc1C(=O)N1CCN(Cc2ccccc2)CC1", + "CCCN(CCC)C(=O)c1ccc(NC(=O)c2ccncc2)cc1", + "O=C(C1CCOCC1)N1CC(n2c(C3CC3)nc3ccccc32)C1", + "COc1cc2c(cc1OC)CN(c1ncnc3c1CCCC3)CC2", + "O=C(C1CCCC1)N1CCC(c2noc(-c3ccccc3)n2)CC1", + "CC(Oc1ccccc1)C(=O)N1C2CCC1CC(n1cccn1)C2", + "O=C(NCc1ccccc1)c1ccc(=O)n(CCN2CCCC2)c1", + "Cc1cc(OCC2CCN(C(=O)Cc3cccnc3)CC2)ccn1", + "COc1cccc(-c2cn3c(n2)N(C(=O)C2CCCC2)CCC3)c1", + "O=C(NCCN1CCOCC1)N(c1ccccc1)c1ccccc1", + "Cc1cc(C)nc(OC2CCCN(C(=O)c3ccccc3C)C2)n1", + "CC(C)Oc1ccc(Cl)cc1C(=O)NC(c1nc(C2CC2)no1)C(C)C", + "CC(C)OC(=O)NC1CCN(Cc2cc(Cl)c3cccnc3c2O)CC1", + "Cc1c(Cl)c(OCC(=O)N2CCN(C)CC2)nc2sc(C(=O)NC3CC3)c(N)c12", + "O=C(C1CC1c1c(F)cccc1F)N1CCC(N2CCS(=O)(=O)CC2)CC1", + "CCCc1nc(C(=O)NCC(c2ccc(F)cc2)N2CCOCC2)co1", + "CCC1(CC)NC(=O)N(CC(=O)N[C@@H]2CCCc3ccc(F)cc32)C1=O", + "CC(NC(=O)C1CCCC1CN)c1cccc2ccccc12", + "O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2", + "CCC12CCCN3CCc4c(n(c5ccccc45)C(O)C1)C32", + "CCN(CC)CC(O)Cn1c2ccccc2c2ccccc21", + "O=C(CCc1ccccc1Br)N1CC(N2CC3CCCC3C2)C1", + "CCCOc1ccc(C(=O)NS(=O)(=O)c2cnn3c2OCCC3)c(OCCC)c1", + "Cc1cccc(C2(CNC(=O)CC3C=CS(=O)(=O)C3)CCCC2)c1", + "CCOc1ccc2cc(S(=O)(=O)N3CC(C)CC(C)C3)ccc2c1", + "COc1ccc(CCC(=O)NCCC(CCO)c2cccs2)cc1", + "CCN(C1CCCCC1)S(=O)(=O)c1ccc(OC)c2ccccc12", + "CCC(CC)n1nc(C)cc1C(=O)N1CCCC(n2ccc(C(F)(F)F)n2)C1", + "CC(C)c1ncnc(N(C)C2CCCN(Cc3ccccn3)C2)c1F", + "O=C(CS(=O)(=O)C1CCCC1)N1CCCN(C(=O)c2ccccc2)CC1", + "CSc1cc2c(cc1NC(=O)N1CCC(C3CCOCC3)C1)OCCO2", + "CCCOc1ccc2cc(S(=O)(=O)N3CCN(CCO)CC3)ccc2c1", + "CC(C)CCn1ccc2c(OCC(=O)NC3CCS(=O)(=O)C3)cccc21", + "CC(C)C[C@@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)C(=O)O", + "O=C(O)c1ccccc1C1CCN(C(=O)NCC2CCCCS2(=O)=O)CC1", + "CCCc1cc(C(=O)Nc2ccc(CS(=O)(=O)N3CCOCC3)cc2)n(C)n1", + "CC1CCN(CCNC(=O)c2nc(CCS(=O)(=O)c3ccccc3)no2)CC1", + "Cn1cc([C@H]2OCCC[C@@H]2NC(=O)Nc2ccc(N3CCOCC3)nc2)cn1", + "CC(C)C(O)P(=O)(OCc1ccccc1)c1ccc(N(C)C)cc1", + "C=C(COC(=O)C(O)C(O)CO)C12OC1C1(C)C(=CC2=O)C(O)C(O)CC1C", + "CC(C)(C)c1cc(N2CCN(Cc3csc(C4CC4)n3)CC2)ncn1", + "C[S+]([O-])Cc1cccc(NC(=O)C2CCC3CCCCC3C2)c1", + "CCOC(=O)C1CCN(CC(O)COc2ccc(C(C)=O)cc2)CC1", + "CCOC(=O)C1CCCN(C(=O)c2ccc(OCC)c(OCC)c2)C1", + "COCCN(C(=O)C1CC(C)(C)Oc2ccccc21)C1CCS(=O)(=O)C1", + "CCc1c(C)sc(NC(=O)C2CCCCC2C(=O)O)c1C(=O)OC(C)C", + "CC(C)(O)CN1CCN(C(=O)NC2CC(c3ccc(Cl)cc3)C2)CC1", + "Cc1ccc(C)c(C(=O)NCC2(N3CCOCC3)CCSCC2)c1", + "Cc1ccccc1OCC(=O)N1CCCN(C2CCSCC2)CC1", + "CN(C)C(=O)c1cc2c(s1)CCC(C(=O)NC1CCCCCC1)C2", + "Cc1cccc(CC(=O)NCC2(N3CCOCC3)CCSCC2)c1", + "CC1(C)Cc2nc(Cn3cc(C4(O)CCOCC4)nn3)sc2C(C)(C)C1", + "CN1CCN(CC#CCOC2CCN(c3nc(C4CC4)ns3)CC2)CC1", + "CCC1(C)CN(C(=O)NCc2cc(C)nc(N3CCCC3)c2)CCO1", + "Cn1cc(CN2CCN(C(=O)C3CCCO3)CC2)c(C2CCCC2)n1", + "CN(C)c1cccc(CNC(=O)C2CCCN(C(=O)C(C)(C)C)C2)n1", + "CC(C)(C)c1cn(C2CC3CCC(C2)N3C(=O)C2CCOCC2)nn1", + "CCOc1cc(C(=O)N2CCC(N3CCN(C)CC3)CC2)ccc1N", + "COc1cccc(OC)c1OCCOCCN1CC(C)CC(C)C1", + "CN(CC12CC3CC(CC(C3)C1)C2)C(=O)CN1CCC(N)CC1", + "Fc1ccc(-c2nc(-c3c(F)cccc3F)[nH]c2-c2ccncc2)cc1", + "O=C(Nc1cnn(Cc2ccc(C(F)(F)F)cc2C(F)(F)F)c1)c1cc(-c2ccco2)on1", + "CCc1nc2cc(-c3noc(-c4cc5ccccc5oc4=O)n3)ccc2o1", + "O=C(CCCCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I", + "N=c1ccc2c(-c3ccccc3C(=O)O)c3ccc(N)cc3oc-2c1", + "FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1", + "O=C(OCCN(C1=NS(=O)(=O)c2ccccc21)c1ccc(Cl)cc1)c1cccs1", + "COc1c(C(=O)Nc2ccc3c(c2)OCCO3)cc2ccccc2c1Br", + "CC(=O)C1=NN(c2cccc(Cl)c2C)C2C(=O)N(c3ccccc3)C(=O)C12", + "Cc1nnc2ccc(S(=O)(=O)N(Cc3ccccc3)c3cc(F)cc(F)c3)cn12", + "O=[N+]([O-])c1ccc(CNc2nc(NCc3cccc(C(F)(F)F)c3)nc3nc[nH]c23)cc1", + "O=C(c1nc2nc(-c3ccco3)cc(C(F)(F)F)n2n1)N1CCN(c2ccccn2)CC1", + "COC(=O)c1cc(OCC(=O)Nc2ccc(Br)cc2)c2cc(C)ccc2n1", + "COc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)O)c1nnc(C)n1-2", + "O=C(Cn1c(=O)cnc2cc(C(=O)NC3CC3)ccc21)Nc1ccc(Cl)cc1", + "O=c1oc2cc(OCc3ccccc3Cl)ccc2c2c1CCCC2", + "COC(=O)c1ccc2c(=O)n(-c3cc(F)cc(F)c3)c(N3CCOCC3)nc2c1", + "COc1ccc(N2C(=O)c3cc(I)ccc3NC2c2ccc(C)o2)cc1", + "c1ccc2nc(CNCc3ccc4ccccc4n3)ccc2c1", + "Cc1ccc2nc(-c3ccc(NC(=O)Cc4cccs4)cc3)[nH]c2c1", + "Cc1ccccc1NC(=O)c1cc2c(C)nn(-c3ccccc3)c2s1", + "Cc1cccc2cc3c(N)c(C(=O)NCc4ccccc4)sc3nc12", + "Cc1ccnc(NC(=S)NC(=O)c2ccc(-c3ccccc3)cc2)c1", + "Cc1cccc(NCc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)c1", + "Cc1ccc(C(=O)Nc2cccc(-c3cn4ccsc4n3)c2)cc1C", + "CCC1SC(N/N=C/c2c3ccccc3cc3ccccc23)=NC1=O", + "Cc1ccc(C(=O)CSc2nnc3ccc4ccccc4n23)cc1C", + "Cc1cc(C)nc(Nc2nc(-c3ccccc3)c3ccccc3n2)n1", + "Cc1ccc2c(=O)nc(Nc3nc(C)cc(-c4ccccc4)n3)[nH]c2c1", + "CCc1ccc(-c2cc(C(=O)Nn3cnnc3)c3ccccc3n2)cc1", + "c1coc(-c2ccnc3nc(CCCc4c[nH]c5ccccc45)nn23)c1", + "Cc1cncc(C(=O)Nc2cccc(-c3cn4cccc(C)c4n3)c2)n1", + "Cc1cc(-c2ccccc2)nc2cc(C(=O)NCc3cccnc3)nn12", + "O=C(c1nc2ncccn2n1)N(Cc1ccccc1)Cc1ccccc1", + "COc1ccc2cc3n(c(=O)c2c1OC)CCc1cc2c(cc1-3)OCO2", + "CCOC(=O)c1c(-c2ccc(OC)cc2)oc2ccc(OCC#N)cc12", + "CNCc1cc(Oc2ccc3c(ccn3C(=O)Nc3cc(C(F)(F)F)n(C)n3)c2)ncn1", + "Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2cccc(F)c2)no1", + "Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2F)no1", + "Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccc(F)cc2)no1", + "O=C(c1cc(-c2ccccc2)on1)N1CCC(COc2ccc(F)cn2)C1", + "COC(=O)c1ccc2c(=O)n(-c3ccc(C)c(F)c3)c(N3CCSC3)nc2c1", + "CCOc1cn(-c2ccc(F)cc2)nc1C(=O)Nc1ccc2c(c1)OCCO2", + "CC1Cc2ccccc2C1NC(=O)c1c[nH]c(=O)c2ccccc12", + "COc1c(C(=O)N2CC=C(c3ccccc3)C2)[nH]c2ccccc12", + "CCN(CC)c1ccc2nc3c4ccccc4c(=O)cc-3oc2c1", + "Cc1ccc(Oc2ccc(NC(=O)c3ccncc3)cc2)cc1C", + "OC(COc1ccccn1)Cn1c2ccccc2c2ccccc21", + "Cc1ccc(-c2cc(C(=O)N3CCc4ccccc4C3)no2)cc1", + "COc1ccc(NC(=O)C(c2ccccc2)c2ccccc2)cn1", + "COc1ccc(C(=O)NN(c2ccccc2)c2ccccc2)cc1", + "O=C(Cc1cc(-c2ccccc2)on1)N1CCc2ccccc2C1", + "COc1cc(C)ccc1C(=O)N/N=C/c1cccc2ccccc12", + "O=C(Nc1onc2c1CCCC2)c1ccc(-c2ccccc2)cc1", + "Cc1ccc(-c2cc(C(=O)N3CCCc4ccccc43)no2)cc1", + "Cc1ccc(NC(=O)c2cccc(Oc3ccccn3)c2)cc1C", + "COc1cccc(-c2cc(C(=O)NC3CC3)c3ccccc3n2)c1", + "COc1cccc(C(=O)N(Cc2ccccc2)c2ccccn2)c1", + "COc1ccc(-c2cc3nc4c(c(=O)n3[nH]2)CCN(S(=O)(=O)c2cccs2)C4)cc1", + "CCOC(=O)Cc1csc(NC(=O)c2sc3nc4ccc(OC)cc4cc3c2N)n1", + "Cc1nn2c(CNS(=O)(=O)c3ccc4c(c3)OCCO4)c(-c3ccccc3)nc2s1", + "COc1cccc(OC)c1C(=O)NC(=S)Nc1cccc(-c2nn3c(C)nnc3s2)c1", + "COc1ccc(CCNC(=O)c2cc(-c3ccccc3Cl)on2)cc1OC", + "COCCN(C)c1ccc(NC(=O)c2nc(-c3ccccc3)oc2C(F)(F)F)cn1", + "CCCCCn1c(-c2ccc(F)cc2)nc2nc3ccccc3nc21", + "O=C(NO)c1cnc(N2C[C@@H]3C(NCc4ccc5cc(F)ccc5n4)[C@@H]3C2)nc1", + "CCCc1noc(-c2ccc3nnc(CC(=O)Nc4ccc(C)cc4F)n3c2)n1", + "O=C(Cn1ncccc1=O)N1CCN(c2ncnc(-c3ccccc3)c2F)CC1", + "CN(C(=O)c1ccn(C)n1)C1CN(c2ccc3nnc(-c4cccc(F)c4)n3n2)C1", + "CC(C)(C)S(=O)(=O)c1cc2c(Nc3ccc4scnc4c3)ccnc2cc1O", + "O=C(NC(CO)C1CC1)c1ccc2c(=O)n(-c3ccccc3)c(=O)[nH]c2c1", + "COc1cc(C(N)=O)nc(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)c1", + "Cc1ccc(-c2cc(C(=O)N3CCN(C(=O)c4ccco4)CC3)no2)cc1", + "CCOc1ccccc1-c1noc(CN2C(=O)C(C)Oc3ccccc32)n1", + "O=C(CC(c1ccsc1)n1cccc1)NCCc1nc(-c2ccccn2)no1", + "Oc1cc2c(cc1O)C(Cc1cccc3ccccc13)NCC2", + "CCOc1ccc(N=Cc2c(OC)ccc3ccccc23)cc1", + "CCC(Oc1ccccc1)C(=O)Nc1cccc2ccccc12", + "O=C(NCCc1ccoc1)C(c1ccccc1)c1ccccc1", + "CCOc1ccc(NC(=O)Cc2cccc3ccccc23)cc1", + "Cc1ccc(C)c(NC(=O)C2=Cc3ccc(C)cc3OC=C2)c1", + "Cc1ccc(CNC(=O)COc2cccc3ccccc23)cc1", + "CC1CCN(C(=O)c2ccc3c(c2)C(=O)c2ccccc2-3)CC1", + "Cc1ccc2cccc(OCC(=O)c3ccc(C)c(C)c3)c2n1", + "O=C(NCCC(O)c1ccccc1)c1cccc2ccccc12", + "COc1c(C(=O)Nc2ccc(C)cc2C)ccc2ccccc12", + "CCN(C(=O)COc1cccc2ccccc12)c1ccccc1", + "COc1ccc(CNC(=O)Cc2cccc3ccccc23)cc1", + "CC(NC(=O)COc1cccc2ccccc12)c1ccccc1", + "CC(C)Oc1ccc(C(=O)Nc2ccc3ccccc3c2)cc1", + "Cc1ccc(OC(C)C(=O)Nc2cccc3ccccc23)cc1", + "CCN(C(=O)COc1ccc2ccccc2c1)c1ccccc1", + "CC(C)(C)C(=O)N1CCc2ccc(NC(=O)c3ccc(F)cc3Cl)cc21", + "O=C1NCCN1c1ccc(C(=O)N2CCCC2c2cccc(Cl)c2)cc1", + "O=C1c2ccccc2C(=O)N1CCN1CCN(c2cccc(Cl)c2)CC1", + "CCOc1ccccc1-n1ccnc(NCCc2ccc(Cl)cc2)c1=O", + "O=S(=O)(c1cccc(Cl)c1)N1CCN(c2ccc(-c3noc(C4CC4)n3)cn2)CC1", + "O=C(NOCc1ccc(F)cc1)C1CCCN(C(=O)c2ccc(F)cc2)C1", + "O=C(Cc1cccc(C(F)(F)F)c1)N1CCC2CN(c3ccccn3)CC21", + "CC(C)(C[C@@](O)(Cc1cc2ccncc2[nH]1)C(F)(F)F)c1cc(F)ccc1O", + "COc1ccc(-c2nc(NC(=O)CS(=O)(=O)c3ccc(C)cc3)sc2C)cc1", + "Cc1ccc(Nc2nc3c(N)nnc(N)c3nc2Nc2ccc(C)cc2)cc1", + "COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)cc1OC", + "COc1ccc(-c2cc(=O)c3c(OC)cc(OC)c(OC)c3o2)cc1OC", + "COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2)cc1", + "CCCCCC(O)c1c(O)cc2c(c1O)C(=O)c1c(O)cc(O)cc1C2=O", + "COc1cc(C(=O)C2(C)OC2(C)C(=O)c2ccc(O)c(OC)c2)ccc1O", + "COc1cc(OC)c2c(=O)c(OC)c(-c3ccc(OC)c(OC)c3)oc2c1", + "COc1cc(OC)c2c(=O)cc(-c3cc(OC)c(OC)c(OC)c3)oc2c1", + "CS(=O)(=O)N1CCN(C(=O)C2(c3cccc(Br)c3)CC2)Cc2ccccc21", + "O=C(NC(=S)N1CCOCC1)c1ccc(OCCc2ccccc2)c(Br)c1", + "Cc1cc(OC(=O)c2ccc(Cl)cc2Cl)c(C)cc1CN1CCOCC1", + "O=C(NCCn1nc(-c2cnccn2)cc1C1CC1)NCc1ccc(Cl)cc1", + "Cc1ccc(OCC(=O)NCC2CC(=O)N(c3ccc(F)cc3)C2)cc1", + "COc1ccccc1C(=O)NCC1CC(=O)N(Cc2ccc(F)cc2)C1", + "O=C(COc1ccccc1)NCC1CC(=O)N(Cc2ccc(F)cc2)C1", + "COC(=O)C1CC(Oc2ccccc2F)CN1C(=O)Nc1cccc(C)c1", + "COc1cc(OC)cc(C(=O)NCC2CC(=O)N(c3ccc(F)cc3)C2)c1", + "O=C(COc1ccc(F)cc1)NCC(=O)N1CCOC(c2ccccc2)C1", + "Cn1c(=O)oc2ccc(CNC(=O)NC[C@H]3C[C@@H]3c3ccccc3)cc21", + "COc1cccc(CN(C)C(=O)c2cc(C3CC3)nc3onc(C)c23)c1", + "O=C1CCCN1CCC1CN(C(=O)c2cc[nH]c(=O)c2)c2ccccc21", + "CC(C)(C(=O)Nc1ccc(CC2NC(=O)NC2=O)cc1)c1ccccc1", + "COc1ccc2cccc(CC(=O)N3CCCCC3c3ncon3)c2c1", + "Cc1nc2cc(NC(=O)N3CCOC(Cc4ccccc4)C3)ccc2o1", + "O=C1CC(N2CCN(c3ccc(O)cc3)CC2)C(=O)N1c1ccccc1", + "CC(COc1ccncc1)(COc1ccncc1)COc1ccncc1", + "Cn1cnc2cc(CCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)ccc21", + "COc1ccccc1C(=O)N1CCCC(COc2cc(C#N)ccn2)C1", + "O=C(c1cn[nH]c1-c1cc2ccccc2o1)N1CCOC2(CCCOC2)C1", + "CC(=O)Nc1ccc(N2C[C@]34C=CC(O3)C(C(=O)NC3CC3)C4C2=O)cc1", + "CC(C)C[C@H](NC(=O)Nc1cccc(-c2nc3ccccc3o2)c1)C(=O)O", + "COc1ccc(C2CCCN2C(=O)c2cc3c(=O)n(C)c(=O)n(C)c3s2)cc1", + "CCOC(=O)c1sc(C)c2c(=O)n(CC(=O)Nc3ccc(C)cc3)c(C)nc12", + "COc1cccc(S(=O)(=O)N2CCCC(n3cnc4ccccc4c3=O)C2)c1", + "Cc1cccc(NC(=O)c2cc(-c3ccco3)n(C3CCS(=O)(=O)C3)n2)c1C", + "COc1ccc2[nH]c(C)c(-c3csc(NC(=O)C4CC(=O)OC4(C)C)n3)c2c1", + "CCOC(=O)c1cccc(NS(=O)(=O)c2cc(-c3cc(C)[nH]n3)ccc2C)c1", + "COc1ccc(S(=O)(=O)CCc2nnc(NC(=O)c3ccc(OC)c(OC)c3)s2)cc1", + "COc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)NCCc1c[nH]c2ccccc12", + "COc1ccc(S(=O)(=O)N(C)CCO)cc1-c1nnc2c3ccccc3c(C)nn12", + "Cc1ccc(-c2nc(N)nc3c2nnn3Cc2cccc(CO[C@H]3CCOC3)n2)o1", + "NCc1ccccc1CC(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3CC(=O)O)CS[C@H]12", + "Nc1nc(=O)c2c([nH]1)NCC1CN(c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)C(=O)N21", + "CCCOc1ccn2c(C(C)=O)cc(-c3ccccc3S(C)(=O)=O)c2c1", + "CN(C)CCN(C(=O)CCc1ccccc1)c1nc2c(Cl)cccc2s1", + "Cc1ccc(S(=O)(=O)N2CCN(Cc3nnnn3-c3ccc(F)c(F)c3)CC2)c(C)c1", + "O=C(c1nccc(N2CCOCC2)n1)N1CCC(c2cccc(C(F)(F)F)n2)CC1", + "O=C(CN1C(=O)CCCc2ccccc21)NCCOc1ccccc1", + "CNC(=O)C1CN(C(=O)Cc2cc(C)ccc2C)c2ccccc2O1", + "COc1cc(C)cc(CNC(=O)[C@@H]2Cc3ccccc3N2C(C)=O)c1", + "Cc1ccc(NC(=O)C2CCCN2C(=O)Cc2ccccc2)c(O)c1", + "CNC(=O)c1cccc(CCNC(=O)c2cccc3c2CCOC3)c1", + "Cc1cc(CN2CCC(c3c[nH]c4ccccc34)CC2)oc1C(=O)O", + "O=C(O)C12CCC(C(=O)NCCc3cnc4ccccc4c3)(CC1)C2", + "COc1cccc(C(CNC(C)=O)c2c[nH]c3ccccc23)c1OC", + "Cc1ccc(Oc2ccccc2CNC(=O)C2CCNC(=O)C2)cc1", + "CN(C(=O)c1cc2c(=O)oc3ccccc3c2n1C)C1CCCCC1", + "COc1ccc2c(c1)N1C(=O)C[C@@]34C=CC[N@+]5([O-])CC[C@H]2[C@H](CC3)[C@@]145", + "CC(=O)N1CCc2ccc(NC(=O)c3ccc(OC(C)C)cc3)cc21", + "CC(=O)OC(COc1cccc(C)c1)Cn1c(C)nc2ccccc21", + "Cc1cccc(OCC(=O)Nc2cccc(NC(=O)C3CC3)c2C)c1", + "CC(NC(=O)C(C)N1C(=O)C2C3C=CC(C3)C2C1=O)c1ccccc1", + "Cc1ccc(NC(=O)COc2ccccc2C)cc1NC(=O)C1CC1", + "CCOc1ccc(CC(=O)Nc2cccc(N3CCCC3=O)c2)cc1", + "CCOc1ccccc1C(=O)Nc1cccc(NC(=O)C2CC2)c1C", + "Cc1cccc(C)c1N1CCN(C(=O)c2ccc3c(c2)OCO3)CC1", + "COC(=O)c1cccc(CNC(=O)CN2CCc3ccccc3C2)c1", + "Cc1ccc(C)c(NC(=O)C(C)N2C(=O)C3C4C=CC(C4)C3C2=O)c1", + "CCOc1ccc(N2C(=O)CC(N(C)Cc3ccccc3)C2=O)cc1", + "Cc1ccccc1OCC(=O)NCC1CC(=O)N(c2ccccc2)C1", + "CCOc1ccccc1C(=O)Nc1ccc(C)c(N2CCCC2=O)c1", + "CC=C1CN2C3CC45c6ccccc6NC4(O3)C2CC1C5C(=O)OC", + "NC(=O)c1cccc(-c2cc(OC(=O)NC3CCCCC3)ccc2O)c1", + "COc1cccc(CCC(=O)NC2Cc3ccccc3NC2=O)c1OC", + "COC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)c1ccc(C)cc1", + "CC1CN(C(=O)C2CN(C(=O)c3ccco3)c3ccccc3O2)CC(C)O1", + "COC(=O)c1c(C)nc(C)c(C(=O)OCC(C)C)c1-c1ccccc1N=O", + "COc1cc(OC)c2c(=O)nc(-c3cc(C)c(OCCO)c(C)c3)[nH]c2c1", + "COc1ccc(C(=O)CCNc2ccc3c(c2)OC(C)C(=O)N3)cc1OC", + "COC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)c1ccc(OC)cc1", + "COC(=O)c1ccc(NC(=O)c2ccnc(OCC3CCOCC3)c2)cc1", + "COc1cc(OC)cc(C(=O)Nc2ccc(N3CCCC3=O)c(OC)c2)c1", + "NC(=O)c1ccccc1NC(=O)CCCCC(=O)Nc1ccccc1C(N)=O", + "Cc1nc(Cc2ccccc2)sc1C(=O)NC1CCCc2nn(C)cc21", + "c1ccc(-c2nc(=NCCN3CCOCC3)sn2-c2ccccc2)cc1", + "O=C(NCCn1cc(-c2cccnc2)cn1)C1(c2cccs2)CCCC1", + "O=C(CC(c1cccs1)n1cccc1)N1CCN(c2ccccn2)CC1", + "COc1c(F)cccc1C(=O)N1C[C@@H](C)CC[C@H]1CNc1ccc(Br)cn1", + "COc1cc(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)nc2c(F)cc(F)cc12", + "NCC1CCCn2ncc(C(=O)N(Cc3ccccc3C(F)(F)F)C3CC3)c21", + "O=C(NCC1CCN(C2CC2)CC1)c1cnn(-c2ccccc2)c1C(F)(F)F", + "O=C(c1ccc(C(F)(F)F)cc1N1CCCC1)N1CCC(c2cn[nH]c2)CC1", + "O=C(NCCCc1ccccc1)NCC1(c2ccc(F)cc2)CC1", + "CC(C)n1cnc(S(=O)(=O)N2CCN(c3ncnc(-c4ccccc4)c3F)CC2)c1", + "O=C(NC1CCN(c2nnc3ccccn23)CC1)c1cc2c(s1)CCCC2", + "O=C(CSc1ccncc1)N1CC2CN(c3ccc(C4CC4)nn3)CC2C1", + "Cc1ccc(-c2nc3sc(N4CCCCC4)nn3c2NC(=O)C2CC2)cc1", + "Cc1cccc2nnc(N3CCN(C(=O)c4cc5c(s4)CCCC5)CC3)n12", + "CC(C)Oc1ccc(C(=O)N2CCN(c3ccc(-n4cncn4)nn3)CC2)cc1", + "CCOC(=O)c1ccc(CNC(=O)C2(C)COC(c3ccccc3)OC2)o1", + "C/C(=N\\NC(=O)c1nn(C)c(C)c1Br)c1ccc(NC(=O)C2CCCC2)cc1", + "Cc1nc2c(c(N3CC4CN(C(=O)c5cn(C)nc5C(F)F)CC4C3)n1)CCC2", + "Cc1c(CCC(=O)NC2(c3cccc(OC(F)(F)F)c3)CCOCC2)cnn1C", + "Cn1nc(C2CCN(CC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)n(C2CC2)c1=O", + "CC(C)C1CN(C(=O)C(Cc2ccccc2)NC(=O)c2cccs2)C1", + "CCN(CC)CCNc1ccc(CO)c2sc3ccccc3c(=O)c12", + "O=C(c1ccc(-c2ccsc2)cc1)N1CCCN(C2CCOC2)CC1", + "COCC1(O)CCN(C(=O)c2cc(C3CC3)nc3ccccc23)CC1", + "CC(C)Oc1ccccc1CNC(=O)N[C@H]1c2ccccc2C[C@H]1O", + "O=C(COc1ccc(OCc2ccccc2)cc1)N1CCCNCC1", + "COc1ccc2nc(C)c(C(=O)N3CCOCC4(CCC4)C3)cc2c1", + "COCC1(C(=O)Nc2ccc(Oc3ccc(C)cc3)cc2)CCNC1", + "COc1ccc(CC2CCN(C(=O)C(O)c3cccnc3)CC2)cc1", + "Cc1ccc2cc(C(=O)N3CC(C)OC4(CCOCC4)C3)ccc2n1", + "COc1cc(OC)c(OC)cc1CNCCc1c[nH]c2ccccc12", + "Cc1cc(C)cc(C(=O)N2CCCC(C(=O)NCc3ccco3)C2)c1", + "CCc1cccc(C)c1NC(=O)CC(NCc1ccccc1)C(=O)O", + "CC(C)(CC(=O)O)CC(=O)Nc1cccc(CCc2ccncc2)c1", + "COC(=O)N1CCC(CNC(=O)Cc2cccc3ccccc23)CC1", + "Cc1ccc(C)c(NC(=O)CC(NCCc2ccccc2)C(=O)O)c1", + "CC(=O)Nc1cccc(NC(=O)C(C)Oc2ccc(C(C)C)cc2)c1", + "CCCOc1ccccc1C(=O)N(CCC(N)=O)Cc1ccccc1", + "CCN(C(=O)c1ccnc(OCC2CCOCC2)c1)c1ccccc1", + "COc1ccc(CC(=O)N2CCCC(Oc3ccncc3)C2)cc1C", + "CC(C)Oc1ccc(C(=O)Nc2ccccc2N2CCOCC2)cc1", + "O=C1CCCCCN1C(=O)c1cccc(C(=O)N2CCCCCC2=O)c1", + "COc1ccc(/C(C)=N/N=C(\\C)c2ccc(OC)cc2OC)c(OC)c1", + "Cc1nccn1-c1ncccc1CNC(c1ccccc1)C(C)C", + "Cc1ccc(N2CCN(Cc3nc4ccccc4[nH]3)CC2)cc1C", + "CC(C)(C)c1cc(N2CCCC2)n2ncc(-c3ccccc3)c2n1", + "CC(C)(C)c1nc2ccccc2n1C1CN(Cc2cccnc2)C1", + "c1ccc(N2CCN(c3nc(C4CC4)nc4c3CCC4)CC2)cc1", + "C[C@@H]1CC[C@]2(C)C3(C)CC[C@@]2(OC3=O)[C@@]12C[C@H](c1ccoc1)OC2=O", + "CCOc1cc(C(=O)c2ccccc2OCC)c(OCC)cc1OC", + "CCOc1cc(C2NC(=O)N(C)C(C)=C2C(=O)OCC2CCCO2)cc(Cl)c1O", + "CC(O)c1cc(Cl)ccc1Sc1ccccc1CN1CCN(C)CC1", + "CCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)NCc2ccc(C)cc2)n1", + "CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2cccc(C)c2)n1", + "CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2ccccc2C)n1", + "CCCOc1cc(N2CCN(C(=O)c3cc(Cl)ccc3OC)CC2)nc(C)n1", + "CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2ccccc2OC)n1", + "CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2cccc(OC)c2)n1", + "CN1CCN(C(CNC(=O)c2cccc(C(F)(F)F)c2)c2cccn2C)CC1", + "CC(C)n1c(N2CC3CN(C(=O)CCC(F)(F)F)CC3C2)nc2ccccc21", + "NCC1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1", + "O=C(COc1ccc(F)cc1)N1CCN(c2nc(CN3CCOCC3)cs2)CC1", + "CO[C@@H]1C[C@@H](COc2cccnc2)N(CC(=O)NCc2ccccc2)C1", + "O=C1c2ccccc2C(=O)N1CCN1CCCC(N2CCCCC2=O)C1", + "COCC1(CNC(=O)c2cnccc2N(C)C)OCCc2ccccc21", + "Cc1cccc(Oc2ccc(NC(=O)NC3(C)CCOCC3)cn2)c1C", + "CCn1nc(C(=O)N2CCOc3ccccc3C2)c2c1[C@H](C)O[C@H](C)C2", + "Cc1cc(C(=O)N2CCOC3(CCOCC3)CC2)ccc1-n1cccn1", + "COc1ccc(NC(=O)CN2CCC(c3ccccn3)CC2)cc1OC", + "O=C(C1CCCCN1Cc1cc(-c2ccccc2)no1)N1CCOCC1", + "COc1ccc(C2CCCN2C(=O)c2cnc3n2CCCC3)c(OC)c1", + "CC1(C(=O)NC2CC(=O)N(C3CC3c3ccccc3)C2)CCC(=O)NC1", + "COc1ccc2c(C)cc(N3CCOC(C(=O)N4CCCC4)C3)nc2c1", + "Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)C2CCCCC2)no1", + "O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCCC1=CCCCC1", + "CC(C)(C)n1nc(C2CCC(=O)C2)cc1NC(=O)OCc1ccccc1", + "CCOc1ccc(OCC)c(NS(=O)(=O)c2c(C)sc(C)c2-c2cc(C)[nH]n2)c1", + "CC1(C)C2CCC1(CS(=O)(=O)N1CCN(c3cc(Cl)ccc3Cl)CC1)C(=O)C2", + "Cc1ccc(-c2cc(C(=O)NC3CCC(C)CC3)c(C)[nH]2)cc1", + "CCN(CC)c1ccc(C=Nc2c(C)cc(C)cc2C)c(O)c1", + "CCCCCNc1c2c(nc3ccccc13)CC(C)(C)CC2=O", + "CC(C)Cc1ccc(C(C)C(=O)NCCc2ccccn2)cc1", + "c1ccc(COc2cccc(CNCC3CCNCC3)c2)cc1", + "CC(C)(C)NC(=O)C1CCN(Cc2cccc3ccccc23)C1", + "CCn1cc(-c2ccc(C)cc2)cc1C(=O)N1CCCC(C)C1", + "c1ccc(-c2ccc(CNCCCN3CCOCC3)cc2)cc1", + "CO[C@H]1CNCC[C@H]1N(Cc1ccccc1)Cc1ccccc1", + "Cc1ccc(C(O)CN2CCN(c3ccccc3C)CC2)cc1", + "Cc1ccc(C(O)CN2CCN(c3ccccc3)CC2)c(C)c1", + "COc1ccc(CN2CCN(c3ccccc3C)CC2)cc1C", + "O=S(=O)(NCC(c1cccs1)N1CCOCC1)c1ccc2c(c1)CCCC2", + "Cc1cc(N2C[C@]34C=CC(O3)C(C(=O)NCCCN3CCOCC3)C4C2=O)no1", + "Cc1sc(CC(=O)N2CCC(O)(Cc3ccncc3)CC2)nc1C(C)C", + "CCc1csc(CC(=O)NC(CN2CCOCC2)c2ccc(C)cc2)n1", + "O=C1CCCN1Cc1ccc(C(=O)N2CCCC(N3CCCS3(=O)=O)C2)cc1", + "CCOc1ccc(CNS(=O)(=O)c2cc(C(=O)N3CCCC3)n(C)c2C)cc1", + "COc1ccc(OC)c(NC(=O)c2cc(S(=O)(=O)N3CCCC(C)C3)cn2C)c1", + "CCc1noc(NC(C)=O)c1-c1ccc(OC)c(S(=O)(=O)N2CCC(C)CC2)c1", + "CC1Oc2ccc(S(=O)(=O)N3CCC(C(=O)NC4CCCC4)CC3)cc2NC1=O", + "COc1ccc(OC)c(CNC(=O)c2[nH]c(C)c(S(=O)(=O)N3CCCC3)c2C)c1", + "CCC1Oc2ccc(S(=O)(=O)N3CCC(C(=O)N4CCCC4)CC3)cc2NC1=O", + "CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1C(=O)N(C)C[C@H]1C(=O)O", + "CCOC(=O)c1oc2cccc(OCC(O)CN3CCCCC3)c2c1C", + "CCCCc1cc(=O)oc2c(CN[C@H](C(=O)O)[C@H](C)CC)c(O)ccc12", + "O=C(NCC(=O)N1CCC(CCN2CCOCC2)CC1)c1cccc(Cl)c1", + "CC(=O)N1CCN(C(=O)NCCc2ccc(Cl)cc2)CCC12CCOCC2", + "CC(=O)N1CCC(CNC(=O)N2CCC(O)(Cc3cccc(Cl)c3)C2)CC1", + "CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCc1ccc(O)cc1", + "CC/C=C\\CC1C(=O)C=CC1(CCCCC1CCC(=O)O1)OC(C)=O", + "CC(CC(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)/C=C/c1ccc(O)cc1", + "Cc1nc2c(c(N(C)C[C@@H]3C[C@H](F)CN3Cc3nccn3C)n1)CCCC2", + "CCOc1ccc(C(=O)NCC(=O)N2CCN3CCCC3C2)cc1OCC", + "CC1CN(C(=O)OC(C)(C)C)CCN1C(=O)c1ccnc(OCC2CC2)c1", + "O=C(NCCN1CCc2ccccc2C1)N1CCC(N2CCNC2=O)CC1", + "Cc1nc(C(=O)N2CC=CCC23CCOCC3)nc(N2CC[C@@H](N)C2)c1C", + "CC(=O)NC[C@@H]1CN(C(=O)c2ccn(C(C)C)c2C)C[C@H]1c1cncn1C", + "CC(C)C(CNC(=O)NCc1ccccc1-n1ccnc1)N1CCOCC1", + "CCC(C)n1ncc(C(=O)Nc2ccnc(OCCN(C)C)c2)c1C1CC1", + "O=C(CC1(n2cccc2)CCOCC1)Nc1n[nH]c(CCC2CCCC2)n1", + "Cn1c(N2CC3CN(S(=O)(=O)N4CCCCCC4)CC3C2)nc2ccccc21", + "COCC1(O)CCN(C(=O)C2(c3ccc(C)cc3)CCOCC2)CC1", + "CCOC(=O)C1(Cc2ccccc2)CCCN(C(=O)OC(C)(C)C)C1", + "COc1cc(C)c(C(C)NC(=O)CN2CCOC3(CCC3)C2)cc1OC", + "CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C=O)CC(C)C", + "CCCC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1", + "COC(=O)Cc1ccc(CN2CCN(C(=O)OC(C)(C)C)[C@@H](C)C2)cc1", + "CCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1N[C@H](C)c1ccccc1", + "CN(C)CC1CCN(C(=O)C(C)(C)Cc2nc3ccccc3[nH]2)CC1", + "O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCCCCC(=O)ON1C(=O)CC(S(=O)(=O)O)C1=O", + "O=c1occ(CN2CCOCC2)c(O)c1CN1CCN(C2CCOCC2)CC1", + "O=C(CN1CCC(N(c2ccncn2)C2CC2)CC1)N1CCCCCC1", + "CCN1CCN(CC#CCOC2CCN(c3cncc(C)n3)CC2)CC1", + "CC1(C)CN(C(=O)COCC(=O)N2CC(C)(C)[C@H]3COC[C@H]32)[C@H]2COC[C@H]21", + "CN1CCC(C(=O)NCC2CCC3(CC2)CC3)C(c2ccnn2C)C1", + "CCn1cc(C2CCN(C(=O)NCCC3=CCCCCC3)CC2)cn1", + "CC(C)(C)c1ccc(N2CC3CN(CC4CCCOC4)CC3C2)nn1", + "CC(C)(C)c1cc(CN2CCCCC2)cc(C(C)(C)C)c1O", + "CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)O", + "CCCCCCCC/C=C\\CCCCCCCC(=O)NCC(=O)O", + "N#Cc1cnc2cnc(NCc3cccnc3)cc2c1Nc1ccc(F)c(Cl)c1", + "OC(CNc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F)(C(F)(F)F)C(F)(F)F", + "CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1", + "O=c1c2ccccc2nc(Cc2ccccc2)n1-c1ccccc1Cl", + "O=C(Cn1c(-c2ccccn2)nc2ccccc21)Nc1ccc(OC(F)(F)F)cc1", + "O=C(NCc1ccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)c1cnc2[nH]ncc2c1", + "Cc1ccccc1-c1cc2oc(=O)cc(O)c2c(=O)n1-c1ccccc1", + "Cc1cc(NC(=O)c2ccco2)ccc1-c1cc2ccccc2oc1=O", + "Cc1c(NC(=O)c2cc3cc(Br)ccc3oc2=O)c(=O)n(-c2ccccc2)n1C", + "O=C(Cn1nnnc1-c1ccc(Br)cc1)N(c1ccccc1)c1ccccc1", + "C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1", + "Cc1ccc(-c2cc3c(=O)[nH]nc(SCc4cc(=O)n5ccccc5n4)n3n2)cc1", + "COc1cc2c(O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3", + "Nc1c(C(=O)NCCc2ccc(Cl)cc2)sc2nc(-c3ccncc3)ccc12", + "CC(=NNC(=O)c1cccc(F)c1)c1ccc(-c2ccccc2)cc1", + "Fc1ccc(OCc2nc3ccccc3n2Cc2ccccc2)cc1", + "Cc1nc(-c2cccc(NC(=O)c3cccc4cccnc34)c2)oc1C", + "c1cc(NCc2ccc3c(c2)OCO3)cc(-c2nc3ccccc3[nH]2)c1", + "Cc1ccc(-c2cc(C(=O)O)c3c(-c4ccc(C)cc4)[nH]nc3n2)cc1", + "Cc1nc2cccc(C)n2c(=O)c1NC(=O)c1ccc2ccccc2c1", + "N#Cc1ccc2[nH]cc(CCCCN3C(=O)c4ccccc4C3=O)c2c1", + "Cc1cc(C)cc(C(=O)Nc2ccc(-c3nc4ncccc4o3)cc2)c1", + "Cc1cc(/C=C2\\SC(=O)N(c3ccccc3)C2=O)c(C)n1-c1cccnc1", + "O=C(NCCNC(=O)c1cccc2ccccc12)c1nc2ccccc2s1", + "CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)CSc1nnc(-c2ccco2)o1", + "OC(CNc1ccccc1)Cn1c2ccc(Br)cc2c2cc(Br)ccc21", + "O=C(c1cccs1)N(Cc1ccc(-c2cccc(C(F)(F)F)c2)o1)C1CCS(=O)(=O)C1", + "CNS(=O)(=O)Nc1nccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1F", + "COc1cccc(-c2nnc(SCCOc3ccc4c(C)cc(=O)oc4c3)o2)c1", + "COc1ccc(-c2ccc(C(=O)O)o2)c(NC(=S)NC(=O)c2ccccc2C)c1", + "COCCOC(=O)C1=C(N)Oc2c(c(=O)sc3ccccc23)C1c1cccnc1", + "CNc1nc(C)c(-c2nc3ccccc3c(=O)n2-c2ccc(C(C)=O)cc2)s1", + "O=C(c1ccco1)N1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1", + "O=S(=O)(Nc1ccc(OCc2ccncc2)cc1)c1cnn(-c2ccccc2)c1", + "Cc1nc(-c2ccccc2)sc1C(=O)NCCn1nc(-c2ccco2)ccc1=O", + "Cc1cc2nnc(SCC(=O)Nc3ccc4c(c3)OCCO4)n2c2ccccc12", + "Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)COc3ccc(Br)cc3Cl)cc2)n1", + "O=C(c1ccc(Br)cc1)N1CCN(c2ccc(-c3ccccc3)nn2)CC1", + "C[C@@H](Oc1ccc2[nH]nc(/C=C/c3cnn(CCO)c3)c2c1)c1c(Cl)cncc1Cl", + "Cc1nc(C(NC(=O)C2CC2c2ccc(C(F)(F)F)cc2)c2ccccc2)n[nH]1", + "COc1ccc(C(=O)N2CCCn3nc(-c4ccc(C(F)(F)F)cc4)cc3C2)cn1", + "O=C(NC1(c2nc(-c3ccncc3)no2)CCCCC1)c1ccc(C(F)(F)F)cc1", + "COc1ccc2nccc(C(=O)N3CCN(c4ccc(C(F)(F)F)cn4)CC3)c2c1", + "O=C(Cn1c(=O)oc2ccccc21)N1CC2CN(c3ccc(C(F)(F)F)cn3)CC2C1", + "Cn1cc(-c2ccc(F)c(C(F)(F)F)c2)nc1C1CCN(c2ncnc3[nH]ncc23)CC1", + "Cc1ccc(S(=O)(=O)N/N=C/c2ccc(OCc3ccccc3F)cc2)cc1", + "COc1cccc(CNc2ccc(S(=O)(=O)Nc3nc4ccccc4s3)cc2)c1O", + "Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC3=NS(=O)(=O)c4ccccc43)cc2)c1", + "CCCc1cc(NCc2cccnc2)n2c(nc3ccccc32)c1C#N", + "Cc1nccn1-c1cc(NC(c2ccccc2)c2ccccc2)ncn1", + "Cc1cc(C)cc(NS(=O)(=O)c2ccc3c(c2)Cc2ccccc2-3)c1", + "O=C(O)c1cc(N(Cc2ccccc2O)Cc2cc(O)ccc2O)ccc1O", + "Cc1c(CC(=O)N[C@H](Cc2ccccc2)C(=O)O)c(=O)oc2cc(O)ccc12", + "CCOc1ccc(CC(=O)OCc2cc(-c3ccc4c(c3)OCO4)on2)cc1", + "COc1cccc2cc(C(=O)Nc3ccc(C(=O)OC(C)C)cc3)c(=O)oc12", + "CC1CS(=O)(=O)N(c2ccc(C(=O)NCCc3c[nH]c4ccccc34)c(Cl)c2)C1=O", + "COc1ccc(Cl)c2sc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc12", + "CCCC(C(=O)O)c1c(C)nc2ccc(Cl)cc2c1-c1ccccc1", + "C[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2ncc(C(F)(F)F)cc2F)CC1)C(F)(F)F", + "CN(c1ccsc1C(=O)Nc1ccc2c(c1)CCC2)S(=O)(=O)c1ccccc1", + "CN(C)CCN(C(=O)c1ccc(C#N)cc1)c1nc2cc3c(cc2s1)OCCO3", + "CCOc1ccc(-c2noc(CSc3nccn3-c3ccccc3)n2)cc1OC", + "O=C(Cn1c(=O)oc2ccccc21)NCCn1nc(-c2cccs2)cc1C1CC1", + "O=C(Nc1ccc2nc(N3CCOCC3)[nH]c2c1)c1cn[nH]c1-c1ccccc1", + "O=C(Cn1ncc2ccccc21)N1CCC(c2nc(-c3ccccn3)no2)CC1", + "O=C(CCCc1nc(=O)c2ccccc2[nH]1)Nc1ccc(Cn2cncn2)cc1", + "Cn1nnc(-c2ccc(OCC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)cc2)n1", + "O=c1cc(-c2ccc(O)c(O)c2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12", + "O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12", + "C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)cc4)oc3c2O)[C@H](O)[C@H](O)[C@H]1O", + "O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12", + "O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12", + "O=c1cc(-c2ccc(O)c(O)c2)oc2c(C3OC(CO)C(O)C(O)C3O)c(O)cc(O)c12", + "COc1c(-c2ccc(O)c(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c2)oc2cc(O)cc(O)c2c1=O", + "O=c1c(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12", + "O=c1cc(-c2ccc(O)c(O)c2)oc2c(C3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12", + "O=c1cc(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c2)oc2cc(O)cc(O)c12", + "O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12", + "C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc3c2)[C@H](O)[C@H](O)[C@H]1O", + "O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12", + "C#CCOc1ccc(C(=O)c2ccc(OCCCCC(=O)O)cc2)cc1", + "COc1c(CC=C(C)C)c(O)cc2oc(=O)c(-c3ccc(O)cc3O)cc12", + "COc1ccc(-c2oc3c4c(cc(O)c3c(=O)c2O)OC(C)(C)CC4)cc1", + "COc1ccc(-c2oc3c(CC=C(C)C)c(O)cc(O)c3c(=O)c2O)cc1", + "COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O", + "COc1cc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(O)c(OC)c2)ccc1O", + "CCCCc1nc(Cl)c(C(=O)OC)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)s1", + "O=C(CCNC(=O)c1ccc(OC(F)(F)F)cc1)N[C@@H]1CCCc2ccccc21", + "CCOc1ccccc1C(=O)N(CN1CCCC1=O)c1cccc(C(F)(F)F)c1", + "COc1cc(Cc2noc(C3(Cc4ccccc4F)CC3)n2)ccc1S(C)(=O)=O", + "CN(C1CCc2c(c3ccccc3n2CC(=O)O)C1)S(=O)(=O)c1ccc(F)cc1", + "CN([C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1)S(=O)(=O)c1ccc(F)cc1", + "O=C(O)CCn1c2c(c3ccccc31)C[C@H](NS(=O)(=O)c1ccc(F)cc1)CC2", + "CCOC(=O)C1CCc2sc(NC(=O)C(c3ccccc3)n3cccc3)nc21", + "CC/C(CC(c1ccccc1)c1c(O)c2ccccc2oc1=O)=N\\NC(N)=S", + "COC(=O)[C@H](CCSC)NC(=O)c1cc(-c2ccccn2)nc2ccccc12", + "COc1cccc2cc(C(=O)NCCn3nc(C)c(-c4ccsc4)c3C)oc12", + "COc1cccc2cc(C(=O)NCC(c3ccsc3)n3nc(C)cc3C)oc12", + "Cc1cccc(-n2ccnc2SCC(=O)Nc2ccc3c(c2)OCCO3)c1C", + "COc1ccccc1-n1ccnc(SCC(=O)Nc2cc(C)ccc2C)c1=O", + "O=C1NCCCn2cc(S(=O)(=O)N(Cc3ccccc3)c3ccccc3)cc21", + "O=C(Nc1cnc2c(c1)COCC2)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1", + "CC(C)[C@@H](C(=O)N[C@H](C(=O)O)c1ccccc1)n1c(=O)[nH]c2ccccc2c1=O", + "O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N[C@@H](Cc1ccccc1)C(=O)O", + "COC(=O)c1ccccc1NC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC", + "COc1cc(NC(=O)c2nn(-c3ccc(C)cc3)c(=O)cc2OC)cc(OC)c1", + "O=C1c2ccccc2C(=O)N1C[C@H](O)CNc1ccc(N2CCOCC2=O)cc1", + "O=C(c1ccc(N2CCN(c3ncccn3)CC2)nn1)N1CCc2ccccc21", + "CCc1cc(-c2nc(-c3cnc4cnccn34)no2)c2c(CC(C)(C)C)noc2n1", + "Cc1nnc(-c2ccc3ccn(CC(=O)N4CCN(c5ncccn5)CC4)c3c2)o1", + "COc1cccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2CC2CCCO2)c1", + "Cn1c(=O)[nH]c2ccc(C(=O)NCC3(c4ccccc4Cl)CCOCC3)cc21", + "CCOc1ccc(C(=O)N2CCC3(CC2)NC(=O)c2cccc(Cl)c2N3)cc1", + "Cc1ccc(-n2nnnc2CN2CCN(C(=O)c3ccccc3SC(F)F)CC2)cc1", + "Cn1c(CNC(=O)C2(c3ccccc3)CCOCC2)nc2cc(F)ccc21", + "Cn1cc(CC(=O)N2CCC(COc3ccc(F)cn3)C2)c2ccccc21", + "CC1=C(c2ccc(F)cc2)S(=O)(=O)N=C1N1CCCN(C(=O)Cc2ccsc2)CC1", + "O=C(Cc1ccc(F)cc1)N1C2CCC1CC(S(=O)(=O)c1ccccc1)C2", + "N#Cc1c2c(c3c(c1NC(=O)CSc1ncccn1)CCCC3)CCCC2", + "COc1c(/C=C/C(=O)c2ccc(O)cc2)ccc(O)c1CC=C(C)C", + "COc1cc2c(cc1CC=C(C)C)C(=O)C[C@@H](c1ccc(O)cc1)O2", + "CC(C)=CCC/C(C)=C/COc1c2ccoc2cc2oc(=O)ccc12", + "CCOc1ccc2c(C)c(Cc3ccccc3)c(=O)oc2c1OCC", + "C=CC(C)(C)c1cc(/C=C/C(=O)c2ccc(OC)cc2)c(O)cc1O", + "C=C(C)[C@H](C)c1cc(/C=C/C(=O)c2ccc(O)cc2)c(OC)cc1O", + "CC(C)=CCC/C(C)=C/COc1c2occc2cc2ccc(=O)oc12", + "C=CC(C)(C)c1cc(/C=C/C(=O)c2ccc(O)cc2)c(OC)cc1O", + "COc1ccc(C(=O)/C=C/c2ccc(O)cc2)c(O)c1CC=C(C)C", + "NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2ccn(Cc3cccc(Br)c3)n2)C[C@@H]1O", + "O=C(Nc1ccc(CP(=O)(O)O)cc1)C1CCN(C(=O)OCc2cc(Cl)cc(Cl)c2)CC1", + "CSc1ccc(CNC(=O)C2CCCN(C(=O)c3ccccc3Cl)C2)cc1", + "CC(C)c1cc(C(=O)N/N=C/c2cc3c(cc2Cl)OCO3)c(O)c(C(C)C)c1", + "CC(NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)CF", + "CCOC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(F)cc3)CC2)c1", + "Cc1ccc(C(C)N(C)C(=O)NCc2cc(-c3ccccc3)on2)cc1", + "C[C@@H]1CC[C@H](O)CN1C(=O)Nc1c(-c2ccccc2)[nH]c2ccccc12", + "O=C1Cc2cc(CNC(=O)NC3CCCCc4ccccc43)ccc2N1", + "Cc1cc(=O)c(-c2noc(C(c3ccccc3)C(C)C)n2)c2n1CCC2", + "CC1CCc2ccccc2N1C(=O)CNc1ccc2c(c1)C(=O)NCC2", + "Cc1noc(CN2CCC(O)(c3ccc(-c4ccccc4)cc3)CC2)n1", + "CCCCCCn1c(O)c(N=NC(=O)c2ccccc2)c2ccccc21", + "CN(C)CCCNC(=O)c1ccc(-c2cc(O)c3ncccc3c2)cc1", + "Cc1[nH]c2ccccc2c1CCNCc1ccc(/C=C/C(=O)NO)cc1", + "CCOc1ccc(-n2ccnc(NCCCc3ccccc3)c2=O)cc1", + "CC(C)CCC(=O)Nc1ccccc1-c1nc(Cc2ccccc2)no1", + "Cc1ccc(N2CC(NC(=O)N3CCCc4ccccc43)CC2=O)cc1", + "Cc1nc2ccccc2c(=O)n1-c1cccc(NC(=O)CC(C)(C)C)c1", + "CC(Oc1ccccc1)C(=O)NCCc1ccc(-c2cnn(C)c2)cc1", + "Cc1cc(C)c2c(CN3CCN(c4ccccn4)CC3)cc(=O)oc2c1", + "CCOC(=O)c1nc(N(Cc2ccccc2)C(C)C)c2ccccc2n1", + "CCCCc1ccc(NC(=O)Cc2nn(C)c(=O)c3ccccc23)cc1", + "CCn1cc(-c2ccc(OC)cc2)cc1C(=O)NC(C)c1cccnc1", + "Cc1c(NC(=O)C(C)(C)c2ccccc2)c(=O)n(-c2ccccc2)n1C", + "Cc1cc(OCC2CCN(C(=O)c3cc4ccccc4[nH]3)CC2)ccn1", + "COC(=O)c1ccc(CN2N=C(C(=O)N3CCC(C)CC3)S(=O)(=O)c3ccccc32)o1", + "COc1ccc(N2C(=O)C(C)CS2(=O)=O)cc1S(=O)(=O)NCCc1c[nH]c2ccccc12", + "CCOc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)NCCc1c[nH]c2ccccc12", + "Cn1cc(NC(=O)N2CCN(C(=O)Cc3ccccc3)CC2)c(-c2ccco2)n1", + "Cc1c(NC(=O)c2cnc3c(c2)c(C)nn3C)cccc1C(=O)N1CCOCC1", + "CC(Oc1ccccc1)C(=O)NCCn1nc(-c2cccnc2)n(C2CC2)c1=O", + "CCOc1ccccc1NC(=O)N1CC(C)C(c2nc(-c3cccnc3)no2)C1", + "COc1cn(CC(=O)Nc2ccc(OC(F)(F)F)cc2)c(CN2CCCCC2)cc1=O", + "Fc1ccc(OCCCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1", + "COc1c(N2CC3CCCNC3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12", + "CCc1cccc(-n2nnnc2N2CCN(C(=O)Nc3ccc(C)c(F)c3)CC2)c1", + "NC(=O)C1CCN(c2nc(N3CCOCC3)c3cnn(-c4ccc(F)cc4)c3n2)CC1", + "CC(NC(=O)C1CCCN1C(=O)Cc1ccccc1)c1cccc(O)c1", + "CC(=O)N1CCc2cc(C(=O)NCC(O)c3cc(C)cc(C)c3)ccc21", + "CCOc1ccccc1C(=O)NCC(=O)NC1CC(c2ccccc2)C1", + "COC(=O)C1=CO[C@@H](C)[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12", + "COc1cc2c(cc1OC)N1C(=O)C[C@]34C=CCN5CC[C@@H]2[C@@H](CC3)[C@]514", + "COc1ccc(N2CC(CNC(=O)c3ccc(C)c(C)c3)CC2=O)cc1", + "COc1cccc(C(=O)Nc2ccc3c(c2)CCC(=O)N3CC(C)C)c1", + "COc1ccc(CCC(=O)Nc2ccc3c(c2)N(C(C)=O)CCC3)cc1", + "COc1ccc(N2CC(CNC(=O)CCc3ccccc3)CC2=O)cc1", + "COc1cc(CN2CCCC(c3nc4ccccc4o3)C2)cc(OC)c1", + "O=C(NCC1CCN(CCc2ccccc2)C1)c1ccc(-n2cnnn2)cc1", + "CC(C)c1nccc(N2CCN(c3cc(=O)[nH]nc3-c3ccccc3)CC2)n1", + "CCCNc1ccc2ncc(-c3ccc4c(cnn4C4CCCCO4)c3)n2n1", + "COc1cccc(Nc2nc(Nc3cccc(C)c3)nc(N3CCCC3)n2)c1", + "Cc1ccccc1Nc1nc(Nc2ccccc2C)nc(N2CCOCC2)n1", + "Cc1cc(C)c2c(N3CCCCC3)nc(C(=O)NCc3cccnc3)nc2n1", + "COc1ccccc1-c1c(C)nn2c(NCCCn3ccnc3)cc(C)nc12", + "O=C(c1nnc(-c2csc(S(=O)(=O)N3CCN(c4ccccn4)CC3)c2)o1)N1CCCCC1", + "CC(C)CC(NC(=O)c1ccc(Cl)cc1)C(=O)NCCC(=O)O/N=C(\\N)c1cccs1", + "FC(F)(F)c1nc(N2CCN(Cc3ccccc3)CC2)nc2c1CCCCC2", + "Cc1nc(-c2cc(S(=O)(=O)N3CCN(c4cccc(C)c4C)CC3)c(C)s2)cs1", + "COc1cc(C(=O)Nc2cc(C(=O)N3CCOCC3)cn(C)c2=O)cc(OC)c1OC", + "CC1CCCN(Cc2csc(NC(=O)c3cccc(Cn4ccnc4)c3)n2)C1", + "COc1ccc(Cl)cc1C(=O)N1CCN(c2nc(C)cc(N3CCOCC3)n2)CC1", + "COc1ccc(-c2ncnc(N3CCN(C(=O)NC4CCOCC4)CC3)c2F)cc1", + "CCc1ccc(C2CCCN(C(=O)CCc3ccc(=O)[nH]c3)C2)cc1", + "Cc1cccc(C(O)(C(=O)NN2CCCCC2)c2cccc(C)c2)c1", + "CCC1CC2CN3CCc4c([nH]c5ccccc45)C(C(=O)OC)(C2)C13", + "CC(NC(=O)CCCC(=O)NC(C)c1ccccc1)c1ccccc1", + "Cc1cccc(NC(=O)CCCC(=O)Nc2cccc(C)c2C)c1C", + "Cc1ccccc1CCC(=O)NC(c1cccnc1)C1CCOCC1", + "CC(C)c1ccccc1NC(=O)c1ccc(CN2CCOCC2)cc1", + "CCC(O)c1nc2ccccc2n1CCCCOc1ccc(C)cc1", + "Cc1ccc(NC(=O)CCCC(=O)Nc2ccc(C)c(C)c2)cc1C", + "CC(Oc1ccccc1)C(=O)NC1CCN(Cc2ccccc2)CC1", + "CC(C)(C)OC(=O)NCc1cccc2c1CN(Cc1ccccc1)C2", + "CCN(C(=O)CCCC(=O)N(CC)c1ccccc1)c1ccccc1", + "CCc1ccc(OCCCNS(=O)(=O)c2ccc(C3CNC(=O)C3)cc2)cc1", + "O=S(=O)(CCc1ccccc1)NCC(c1ccc2c(c1)OCO2)N1CCCC1", + "COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCCN3C(=O)C(C)C)cc1C", + "COc1ccccc1NC(=O)c1ccc(S(=O)(=O)N(C)C2CCCCC2)cc1", + "Cc1ccc(C)c(S(=O)(=O)NC2CCCC(OC(=O)Nc3ccccc3)C2)c1", + "CCOc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NC2CCCCC2)cc1", + "CCCCOc1ccc(C(=O)Nc2cc(N3CCCS3(=O)=O)ccc2C)cc1", + "CCCCOc1ccc(C(=O)Nc2ccc(N3CCCCS3(=O)=O)cc2)cc1", + "Cc1c(C)c(C)c(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(C)CCO3)c(C)c1C", + "CCOc1ccc(CNC(=O)C2CCCCN2C(=O)c2ccco2)cc1OC", + "COc1ccc(CC(C)(C)NC[C@H](O)c2cc(O)cc3c2OCC(=O)N3)cc1", + "Cc1cc(C)cc(NC(=S)N2CCC(Cc3ccccc3)CC2)c1", + "c1ccc(CN2CCN(C3CCCSc4ccccc43)CC2)cc1", + "CCc1nnc2ccc(N3CC4CN(C(=O)Cn5cnc(C)c(C)c5=O)CC4C3)nn12", + "O=C(/C=C/c1ccc(O)c(O)c1)OC1C(O)C=CC(OC2OC(CO)C(O)C(O)C2O)C1O", + "CCNc1cc(N2CCCC(CCC(=O)NCc3cc(F)cc(F)c3)C2)ncn1", + "O=C(CN1CCC2(CC1)NC(=O)N(Cc1ccc(F)cc1)C2=O)NCC1CCCO1", + "C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F", + "O=C(NCC1(Cc2ccccc2)CCCCC1)[C@H]1C[C@@H]1c1c[nH]cn1", + "Cc1cc(OC2CN(C3CCN(Cc4ccccc4)CC3)C2)ccn1", + "CCn1c2ccccc2c2cc(CNCCN3CCOCC3)ccc21", + "CCN(CCNC(=O)c1nc(N2CCSCC2)c2cnn(C)c2n1)c1ccccc1", + "O=C(NCCC(CCO)c1cccs1)C1(c2ccccc2)CCOCC1", + "CCOc1cc(C)c(C(C)C)cc1S(=O)(=O)N1CCCc2ccccc21", + "O=C(C1CCCO1)N1CCC(N2CCC(Oc3ccc(C(F)(F)F)cn3)CC2)CC1", + "OCCOCCN1CCN(C(c2ccccc2)c2ccccc2)CC1", + "Cc1ccc(COc2ccccc2CNCCN2CCOCC2)cc1", + "CC1(C)CC(NC(=O)COc2ccc3ccccc3c2)CC(C)(C)N1", + "Cc1cc(C)c(C(=O)NCC2CCN(Cc3ccco3)CC2)c(C)c1", + "CN1CCC(C(=O)N(Cc2ccc3c(c2)OCO3)C2CCCCC2)CC1=O", + "O=C(O)c1ccc(CC(=O)N2CCC(NC(=O)C3CCCCC3)CC2)cc1", + "COc1ccc2c(c1)OCCN(C(=O)C1CC(=O)N(C3CCCCC3)C1)C2", + "COCCOc1cc2nccc(Nc3n[nH]c(C)c3C)c2cc1S(=O)(=O)C(C)(C)C", + "CCc1ccc(OCC(O)Cn2c(SC(C)CC)nc3c2c(=O)[nH]c(=O)n3C)cc1", + "COc1ccc(C(c2sc3ncnn3c2O)N(C)C2CCCCC2)c(OC)c1OC", + "CC1CCN(S(=O)(=O)c2ccc(-c3nnc(C(=O)N4CCCCCC4)o3)cc2)CC1", + "COc1ccc(CC(=O)NCCCS(=O)(=O)N2CCN(c3ccccn3)CC2)cc1", + "Cc1ccc(CN(Cc2cc(=O)n3nc(C(C)C)sc3n2)CC(C)C)cc1", + "CCc1cccc(C)c1NC(=O)CSc1nccnc1N1CCCC(C)C1", + "CCc1nnc2cc(N3CCN(Cc4ccc(C(C)C)cc4)CC3)cnn12", + "CC(=O)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]12C", + "C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CC", + "CC(=O)C1=CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C", + "C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CC", + "C/C=C1\\C(=O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C", + "CCOC(=O)CNC(=O)[C@H](CSC(=O)N(O)c1ccc(Br)cc1)NC(=O)CC[C@H](N)C(=O)OCC", + "CC(C)(C)c1cn(C2CC3CCC(C2)N3CCc2ccccc2)nn1", + "CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)C(=O)NCC(N)=O", + "COC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)c1ccc(OC)cc1", + "CNC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)[C@H](C)N(O)C=O)C(C)(C)C", + "CCCCCCCC(=O)OC[C@@H](O)[C@@H](OC)[C@@H]1OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O", + "Fc1ccccc1-c1c(-c2nnnn2-c2ccccc2)cnn1-c1cccc(Cl)c1", + "O=C(NCc1ccc(F)cc1F)c1ccc(Cn2c(C(F)(F)F)nc3cccnc32)cc1", + "COc1ccccc1-c1cc(=O)c2cc(NC(=O)c3ccccn3)ccc2o1", + "O=C(Nc1ccc2c(c1)CN(C(=O)c1ccco1)CC2)c1ccc(OC(F)(F)F)cc1", + "Cc1ccc(-n2c(=O)c3ccccc3c3ccccc3c2=O)c(C)c1", + "Cc1cnc(-c2cnc(NCCNc3ccc(C#N)cn3)nc2-c2ccc(Cl)cc2Cl)[nH]1", + "Cn1c(=O)c2c(n(C)c1=O)n1c(-c3c(F)cccc3Cl)nnc1n2CCc1ccccc1", + "N#Cc1cnc2ccc(F)cc2c1N1CCC(C(=O)Nc2ccc(F)cc2)CC1", + "COc1cc2ncn(-c3cc(OCc4ccccc4C(F)(F)F)c(C(N)=O)s3)c2cc1OC", + "N#Cc1ccc(Cn2ccc(NC(=O)Cc3ccc(C4(C(F)(F)F)CC4)cc3)n2)nc1", + "CSc1ncccc1C(=O)Nc1cccc(OCc2nnc(-c3ccccc3)o2)c1", + "O=C(CSc1ccncc1)Nc1ccc(OCc2nnc(-c3ccccc3)o2)cc1", + "COc1ccc2nc(N(CCn3cccn3)C(=O)c3cc4ccccc4o3)sc2c1", + "O=C(CCc1c(-c2ccc(Br)cc2)nc2ccccn12)NCc1cccnc1", + "Nc1ncnc2nc(-c3ccc(N4CCOCC4)nc3)cc(-c3cccc(Br)c3)c12", + "Cc1noc(C)c1-c1ccc(C(=O)N2[C@@H](c3ccccc3Cl)SC[C@H]2C(=O)O)cc1", + "Cc1ccc2c(c1)N(C)C(=O)c1cc(NS(=O)(=O)Cc3ccccc3Cl)ccc1O2", + "O=C1OC2(CCC(C(=O)Nc3ccn(-c4ccccc4F)n3)CC2)c2cnccc21", + "Cc1ccc(C(=O)NC2CC2)cc1-n1ncc(C(=O)c2cccc(C#N)c2)c1N", + "c1ccc(-c2nc3nc4c(c(Nc5ccc6c(c5)OCO6)n3n2)CCCC4)cc1", + "O=C(NCCn1nc(-c2ccccc2)ccc1=O)c1cc(-c2ccccc2)n[nH]1", + "COC(=O)C1=C(N)OC2=C(C(=O)CCC2)C1c1ccc(COc2ccccc2Br)o1", + "Clc1ccc(Nc2nc3ccccc3c3nc(C4CCCCC4)[nH]c23)cc1Cl", + "Cn1c(=O)n(CCCO)c(=O)c2c1nc(Oc1cccc(Cl)c1)n2Cc1ccc(Cl)cc1", + "Cc1onc(C(=O)N2CCN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)CC2)c1[N+](=O)[O-]", + "Cc1ccnn1-c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)cc1", + "Cc1cc(C(=O)N2CCCC(c3nc(-c4cccc(F)c4)no3)C2)c2[nH]ncc2c1", + "Nc1ncc(C(=O)NC2CN(C(=O)C3CC3)C2)c2ccc(-c3cccc(F)c3)nc12", + "O=C(NCCc1c[nH]c2ccccc12)C1CC(=O)N(c2n[nH]c3cccc(F)c23)C1", + "Cc1sc2ncnc(N3CCN(c4ccccn4)CC3)c2c1-c1ccc(F)cc1", + "O=C(NCc1ccccc1)NC1c2ccccc2CSc2ccccc21", + "COc1ccc(OC)c(-c2noc(Cn3c(=O)n(C4CC4)c(=O)c4ccccc43)n2)c1", + "Cc1nc(Nc2ccc(NC(=O)Cc3ccccc3)cc2)cc(-n2ccnc2)n1", + "O=c1cc(N2CCN(c3cnc4ccccc4n3)CC2)c(-c2ccccc2)n[nH]1", + "Cc1ccc(C(=O)C(CC(=O)c2ccsc2)S(=O)(=O)c2ccc(C)cc2)cc1", + "O=C(Nc1nc(CC(=O)N2CCN(c3ccccc3Cl)CC2)cs1)c1ccccc1", + "COc1ccc(Cl)cc1NC(=O)CSc1nccc(N2CCc3ccccc3C2)n1", + "COc1ccc(NC(=O)C(Cc2ccccc2)NC(=O)c2nc(SC)ncc2Cl)cc1", + "Cc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cn(CCO)c1-c1ccccc1C(F)(F)F", + "Cc1cccc(C2=NC3(CCN(C(=O)Nc4ccccc4C(F)(F)F)CC3)NC2=O)c1", + "Cc1ccc(-c2ccc(=O)n(CCCNC(=O)Nc3cccc(C(F)(F)F)c3)n2)cc1", + "O=C(NCc1ccco1)c1cc(C2CCN(C(=O)c3cccc(C(F)(F)F)c3)CC2)[nH]n1", + "CCOc1ccc(-c2ccc(=O)n(CCNC(=O)Nc3ccc(C(F)(F)F)cc3)n2)cc1", + "COc1ccc(C(F)(F)F)cc1NC(=O)C1CCCN(c2ccc(-c3ccco3)nn2)C1", + "CCOC(=O)COc1cc(-c2ccc(F)cc2)nc2ccc(NC(=O)COC)cc12", + "Cc1c(C(=O)CSc2n[nH]c(COc3ccccc3)n2)c(=O)n(-c2ccccc2)n1C", + "Cc1c(NC(=O)CSc2nnc(Cc3ccccc3)o2)c(=O)n(-c2ccccc2)n1C", + "CC1(NC(=O)COc2ccc3c(-c4ccccc4)cc(=O)oc3c2)CCS(=O)(=O)C1", + "COc1cc(C(=O)NCCn2nc(-c3ccc(Cl)cc3)ccc2=O)cc(OC)c1OC", + "C[C@@H](NCCCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12", + "COc1ccc(CNC(=O)CSc2nc3c(c(C(F)(F)F)c2C#N)CCCCC3)cc1", + "Cc1c(Cn2c(C)nc3c(C(=O)O)cc(N4CCOCC4)cc32)cccc1C(F)(F)F", + "Cn1c2c(c(=O)n(C)c1=O)C(c1ccc(C(F)(F)F)cc1)C1=C(CC(C)(C)CC1=O)N2", + "O=C(NCCOc1ccc(-c2ccc(F)cc2)nn1)C1(c2cccs2)CCCC1", + "O=C1CC(C(=O)N2CCc3nc4ccccn4c(=O)c3C2)CN1CCc1cccs1", + "COc1ccnc2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)c12", + "NC(=O)NCCC[C@@H](NC(=O)c1cc(-c2ccccc2)nc2ccccc12)C(=O)O", + "CCCc1[nH]n(-c2nc3ccccc3s2)c(=O)c1C=NCCc1ccccc1", + "Cc1ccc(NC(=O)N2CCN(c3nc(N)nc4sc(-c5cccnc5)nc34)CC2)cc1", + "COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1", + "COc1ccc(-c2coc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3c2=O)cc1O", + "COc1cc2c(=O)c(-c3ccc(O)cc3)coc2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O", + "COc1cc(-c2coc3c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)ccc3c2=O)ccc1O", + "COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2occ(-c3ccc(O)cc3)c(=O)c12", + "COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c2c(=O)cc(-c3ccccc3)oc12", + "COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccccc3)cc(=O)c2c1O", + "COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)cc3o2)cc1", + "COc1cc2oc(-c3ccc(O)cc3)cc(=O)c2c(O)c1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O", + "CCOc1ccc(C(=O)CCC(=O)OCC(=O)c2ccc3c(c2)OCCO3)cc1", + "COC1C=C(COC(=O)c2ccccc2)C(O)C(OC(=O)c2ccccc2)C1O", + "COc1cc([C@@H]2c3cc4c(cc3C[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC", + "Nc1nc2cc(CC[C@H]3C[C@@H](n4ccc5c(N)ncnc54)[C@H](O)[C@@H]3O)ccc2cc1Br", + "Cc1nn(C)cc1-c1nc2ncc(Cl)c(N3CCN(Cc4ccc(Cl)cc4)CC3)c2[nH]1", + "Cc1nn(-c2ncccc2CO)cc1CN1CCC2(CC1)OCC(F)(F)c1cc(Cl)sc12", + "Cc1nccn1-c1ncccc1CNC(=O)C1(c2ccccc2Cl)CCOCC1", + "O=C(NC1CCN(c2nnc3ccc(Cl)cn23)CC1)c1ccc(N2CCCC2=O)cc1", + "COc1ccc2[nH]cc(CCNC(=O)CC(Cn3cnnn3)c3ccc(Cl)cc3)c2c1", + "Cc1cc(-c2nnc(C3CCC3)o2)c(C)n1CC(=O)NCc1ccccc1C(F)(F)F", + "CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(CNCc4cn[nH]n4)cc3)c(F)c2)C(=O)O1", + "COc1ccc(-c2ncnc(N3CCN(C(=O)Cn4cnc(C)cc4=O)CC3)c2F)cc1", + "COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)NC(=O)C(C)(C)O4)n2)cc(OC)c1OC", + "COC(=O)[C@H](Cc1ccccc1)NC(=O)CC[C@H]1NC(=O)c2ccccc2NC1=O", + "COc1ccc(-c2noc(C3CCCN3C(=O)c3c(OC)cccc3OC)n2)cc1", + "COC(=O)c1ccc2c(=O)n(Cc3ccc(OC)cc3)c(N3CCOCC3)nc2c1", + "COc1ccccc1C1(C(=O)NC(C)Cc2csc3ccccc23)CC1", + "Cc1ccc(C)c(NC(=O)COc2ccc3oc4c(c3c2)CCCC4)c1", + "CC12CCC(C(=O)N(c3ccccc3)c3ccccc3)(OC1=O)C2(C)C", + "CCC(C(=O)NCC(O)c1ccc(-c2ccco2)cc1)c1ccccc1", + "CN(C)CCOC(=O)c1ccc(COc2cccc3ccccc23)cc1", + "O=C(Nc1ccc(Cl)c(Cl)c1)C1CCC(N2C(=O)C3C4CCC(C4)C3C2=O)CC1", + "COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1", + "COc1cc(C(=O)N2CCC3(CC2)NC(=O)c2ccc(Cl)cc2N3)cc(OC)c1OC", + "CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCNCC3)cc2)ncc1Cl", + "COCCN(C(=O)c1cc(OC)c(OC)c(OC)c1)c1nc(-c2ccccc2)cs1", + "CCOC(=O)c1c(CC(C)C)csc1NC(=O)c1cccc(N2C(=O)CCC2=O)c1", + "CCN1C(C(=O)N2CCOCC2)=C(OCc2ccccc2)c2ccccc2S1(=O)=O", + "COc1ccc(OC)c(S(=O)(=O)NCC(c2ccco2)N2CCc3ccccc32)c1", + "Cc1cccn2cc(-c3ccc(NC(=O)C4CC45CCNCC5)cc3)nc12", + "CN(c1ccccc1)C1CCN(C(=O)c2ccnn2-c2ccccc2)CC1", + "Cc1ccccc1C1(C(=O)Nc2ccn(CCc3ccncc3)n2)CCC1", + "Cc1c(C(=O)NC(C)c2ccc3c(c2)CCCC3)cnn1-c1ccncc1", + "CC(C)[C@H](NC(=O)Cc1cn(C)c2ccccc12)c1nc2ccccc2[nH]1", + "O=C(NCCc1cnc[nH]1)C1CN(C(c2ccccc2)c2ccccc2)C1", + "Cc1cc(C)c2nc(C)cc(C(=O)N3CCN(c4ccccn4)CC3)c2c1", + "CN(C)CCOc1cc(-c2cn[nH]c2)ccc1NC(=O)C1COc2ccccc2O1", + "Cc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc(N3CCOCC3)cc(=O)n2c1", + "COc1cc(-c2cc(-c3ccncc3)nc(N3CCOCC3)n2)cc(OC)c1OC", + "NC(=O)NCCC[C@@H](NC(=O)Cn1c(-c2ccccc2)cc2ccccc21)C(=O)O", + "COc1ccc(-c2noc(C3CCCN3C(=O)NCc3cccc(OC)c3)n2)cc1", + "COc1nn(C)cc1C(=O)NCC(=O)NCc1ccc(OCc2ccccc2)cc1", + "CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)NC2CC3CCC2C3)cc1", + "O[C@@H](CNC[C@H](O)[C@H]1CCc2cc(F)ccc2O1)[C@@H]1CCc2cc(F)ccc2O1", + "CC[C@@H](C)n1cc(C)c2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(Br)cc21", + "CCC(C)n1cc(C)c2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(Br)cc21", + "Cc1cc(Cl)ccc1N(CC(=O)NN=C1CCCCCC1)S(=O)(=O)c1ccccc1", + "CC(C)(C)c1ccc(=O)n(CC2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)n1", + "Cc1c(C)n(CC(O)CN2CCc3ccccc3C2)c2ccccc12", + "CN(C)CCNCc1c(OCc2ccccc2)ccc2ccccc12", + "CN1CCC[C@@H]1Cc1c[nH]c2ccc(CCS(=O)(=O)c3ccccc3)cc12", + "O=C(O)CCCCCCCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O", + "COc1cc(C(=O)NCCC(=O)NC(Cc2ccccc2)C(=O)O)cc(OC)c1OC", + "Cc1ccc(N2CC(C(=O)N3CCN(c4ncnc5c4nnn5C)CC3)CC2=O)cc1C", + "CCc1ccc(Cc2ccc3c(c2)[C@]2(OC3)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1", + "COc1cc(OC)c2c(c1CC(O)C(C)(C)O)OC(c1ccccc1)CC2=O", + "COc1cc(/C=C/C=O)ccc1OC(C)Cc1cc(OC)c(OC)c(OC)c1", + "CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2(O)C(OC)O1", + "Cc1nc2c(C(=O)NC3CCCN(c4cc(N5CCOCC5)ncn4)C3)cccc2[nH]1", + "CCc1ccc(C(C)NS(=O)(=O)c2cc3c(s2)CCN(C(=O)C2CCC2)C3)cc1", + "CC[C@H]1CN2CC[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C[C@@H]1/C(=C\\OC)C(=O)OC", + "CC[C@H]1CN2CC[C@]3(C(=O)Nc4ccccc43)[C@@H]2C[C@@H]1/C(=C\\OC)C(=O)OC", + "CC[C@@H]1CN2CC[C@]3(C(=O)Nc4ccccc43)[C@@H]2C[C@@H]1/C(=C\\OC)C(=O)OC", + "CC[C@@H]1CN2CC[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C[C@@H]1/C(=C\\OC)C(=O)OC", + "CCOc1cc(NC(=O)C(C)(C)C)c(OCC)cc1NC(=O)c1ccccc1", + "COc1cccc(C(=O)NCCCN2CCOC(c3ccccc3)C2)c1OC", + "COc1cc(CCc2ccc(OCC=C(C)C)cc2)cc(OC)c1OC", + "C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO", + "C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO", + "O=C(C[S+]([O-])Cc1ccco1)NC/C=C\\COc1cc(CN2CCCCC2)ccn1", + "COC1(CNC(=O)NC(c2ccccc2)c2ccccc2)CCN(S(C)(=O)=O)CC1", + "Cc1ccc([C@H](N=C2NS(=O)(=O)N=C2Nc2ccc(C)c(C(=O)N(C)C)c2O)C(C)(C)C)o1", + "C[C@@H](CN1CCC(Cc2ccccc2)CC1)[C@@H](O)c1ccc(O)cc1", + "CC(CN1CCC(Cc2ccccc2)CC1)C(O)c1ccc(O)cc1", + "CCOc1ccc(CNCC2(c3ccccc3)CCCC2)cc1OC", + "CC1CC(C)CN(CC(O)COc2ccc(-c3ccccc3)cc2)C1", + "C[C@H](CN1CCC(Cc2ccccc2)CC1)[C@H](O)c1ccc(O)cc1", + "CN1[C@@H](C[C@@H](O)c2ccccc2)CCC[C@H]1C[C@H](O)c1ccccc1", + "CC(C(=O)Nc1ccccc1C(F)(F)F)N1CCCN(Cc2nccn2C(C)C)CC1", + "C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O", + "C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O", + "CCCCOc1nc(N)c2c(n1)N(Cc1cccc(CN3CCCC3)c1)CC(=O)N2", + "CN(C)c1cc2c(cc1Sc1nc3c(N)nccc3n1CCNCC(C)(C)C)OCO2", + "CC(=O)Nc1nsc(N2CCC(C(=O)N3CCN(c4cc(C)ccc4C)CC3)CC2)n1", + "COCCn1cnc2c(N3CC4CN(C(=O)c5cc(C(C)(C)C)[nH]n5)CC4C3)ncnc21", + "CN1CCN(CC#CCOC2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)CC1", + "CCn1nc(C2CCN(C(=O)CCO)CC2)nc1-c1cnc(N)c(-c2nnc(C(C)(C)C)o2)n1", + "CC(C)N(CC[C@H](c1ccccc1)c1cc(CO)ccc1O)C(C)C", + "CCCC(NC(CCC)C(O)c1ccccc1)C(O)c1ccccc1", + "CC(C)N1CCC(CC(=O)N2CCc3c(c(-c4nc(C5CC5)no4)nn3C)C2)CC1", + "Cc1cc(C)c2c(N3CCOCC3)nc(C(=O)NCCCN3CCCCC3)nc2n1", + "CC1CCN(CC2CCCN(C(=O)CNC(=O)COc3ccccc3)C2)CC1", + "C[C@H]1OCC(=O)N(Cc2ccccc2)[C@@H]1C(=O)NC1CC(C)(C)NC(C)(C)C1", + "CCCCNC(=O)c1ccccc1NC(=O)C1CCN(C(=O)C(C)(C)C)CC1", + "CC(C)C(=O)Nc1ccc(C(=O)NCCNC(=O)CCC2CCCCC2)cc1", + "CC(C)C1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)CO)CC1", + "NCCCNCCCCNCCCNC(=O)Cc1cccc2ccccc12", + "CC(C)N1CCN(CC#CCOC2CCN(c3cc(=O)n(C)c(=O)n3C)CC2)CC1", + "C=C1CCC2C(C)(C)CC(=O)CC2(C)C1CCC(C)CCOC(C)=O", + "[O-][n+]1cccc(-c2nc3c(Cl)cccc3cc2[C@@H](Nc2ncnc3cccnc23)C(F)(F)F)c1", + "O=C(Nc1cccc(-c2ccc3nnc(-c4ccncc4)n3n2)c1)c1c(F)cccc1F", + "N#Cc1cccc(C(=O)Nc2cc(-c3ccccc3)nn2-c2ccccc2)c1", + "COC(=O)COc1cc(-c2cccc(Cl)c2)nc2ccc(NC(=O)c3ccco3)cc12", + "O=C(c1ccc2nc[nH]c2c1)N1CCc2c(nc3cc(-c4ccccc4Cl)[nH]n3c2=O)C1", + "Cc1nc2ccccc2c(=O)n1-c1cccc(NC(=O)c2ccc3c(c2)OCO3)c1", + "CN1C(=O)c2cccc3c(S(=O)(=O)Nc4ccc(Oc5ccncc5)cc4)ccc1c23", + "O=C(Cc1cccnc1)NCc1cn(-c2ccccc2)nc1-c1ccc(F)cc1", + "CCc1ccccc1N1C(=O)c2ccc(Oc3ccccc3OC)cc2C1=O", + "O=C(NCc1ccc(NC(=O)c2cc3c([nH]c2=O)CCC3)cc1)c1ccc(Br)cc1", + "O=C(NCC1(c2ccc(Cl)cc2)CC1)c1ccc(NC(=O)c2ccncc2)cc1", + "COC(=O)c1ccc(COc2cccc3c2CCN(Cc2ccc(Cl)cc2)C3=O)o1", + "O=C(CSc1ccccc1)N1CCc2nc3cc(-c4ccccc4)[nH]n3c(=O)c2C1", + "O=C(c1n[nH]c2c1CCCC2)N1CCc2c(nc3cc(-c4ccccc4Cl)[nH]n3c2=O)C1", + "C[C@@H](O[C@H]1OCCN(Cc2nc(=O)[nH][nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1", + "c1ccc(-c2oc3ncnc(NC[C@@H]4CCCO4)c3c2-c2ccccc2)cc1", + "CC1(CC(=O)Nc2ccccc2)Nc2ccccc2C(=O)N1c1ccccc1", + "COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C)cn2)nc(-c2ccncc2)nc1OC", + "CCOC(=O)c1nn(-c2ccccc2Cl)c(=O)cc1OCC(=O)Nc1cc(C)ccc1OC", + "O=C(c1cccc(NS(=O)(=O)c2cccc(F)c2)c1)N1CCN(c2ccccc2)CC1", + "O=C(NCc1ccc(F)cc1)Nc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)CCC2", + "Nc1nonc1C(=O)NCCNCc1c(OCc2ccccc2F)ccc2ccccc12", + "O=C(CC1CCCC1)Nc1c(C(=O)Nc2ccc3c(c2)OCO3)oc2ccccc12", + "Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2C1CCCC1", + "c1ccc(Nc2c(-c3ccc(N4CCOCC4)cc3)nc3ccccn23)cc1", + "O=C(NCc1ccc(C(=O)N2CCc3c(nc[nH]c3=O)C2)cc1)OCc1ccccc1", + "COc1ccc2c(C)c(CCC(=O)Nc3ccc(Cn4cncn4)cc3)c(=O)oc2c1", + "O=C(CCCn1cnc2ccccc2c1=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O", + "COc1ccc(OC)c(NC(=O)Cn2c(=O)n(-c3ccc(C)cc3)c3ncccc32)c1", + "COc1ccc(-c2nnc(-c3cccnc3NCc3cccc(OC)c3OC)o2)cc1", + "CCCc1nnc(-c2cc3ccccc3n2CC(=O)Nc2ccc3c(c2)OCCO3)o1", + "CC(C)Cn1c(=O)c2cc(C(=O)Nc3ccc4c(c3)OCCO4)nn2c2ccccc21", + "CCOc1ccc(-c2ccc(=O)n(CCNC(=O)Cc3noc4ccccc34)n2)cc1", + "CCOc1ccccc1C1C=C(C(=O)O)Nc2c(C(=O)Nc3cccc(C)c3)cnn21", + "COc1cc(C(=O)Nc2ccc(-c3cn4ccc(C)nc4n3)cc2)cc(OC)c1OC", + "O=C(COc1ccc2c(c1)OCO2)Nc1ccc(-c2ccc(N3CCCC3)nn2)cc1", + "CCCSc1ncc(Cl)c(C(=O)NC(Cc2ccccc2)C(=O)Nc2ccccc2)n1", + "CSc1ncc(Cl)c(C(=O)NC(Cc2ccccc2)C(=O)NCc2ccc(C)cc2)n1", + "CC(=O)Nc1ccc(NC(=O)c2ccoc2CN2c3ccccc3CC2C)cc1", + "O=C1COCC(CC2CN(C(=O)Cn3ccc4ccccc43)c3ccccc32)N1", + "Cc1ccc(NC(=O)c2cccc(N(C)C)c2)cc1NC(=O)c1ccc(O)cc1", + "CC1=CCC(C(=O)O)C(C(=O)Nc2ccc(-c3cn4cccc(C)c4n3)cc2)C1", + "COc1cc(CCC(=O)NCC(c2ccccc2)c2c[nH]c3ccccc23)on1", + "CC(=O)c1ccc(NC(=O)COc2cccc3ccc(N4CCCC4)nc23)cc1", + "CCCn1cc(-c2nc(-c3ccccc3OCC)no2)c(=O)c2cc(C)ccc21", + "Cc1cc(C)nc(NC(Cc2ccccc2)C(=O)Nc2cccc3[nH]ccc23)n1", + "O=C(CCNc1ncccn1)NCC(c1ccccc1)c1c[nH]c2ccccc12", + "Cc1ccc2nc(N3CCN(C)CC3)c(-c3noc(-c4ccccc4)n3)cc2c1", + "O=C(NCCOc1ccc2nnc(-c3ccccc3)n2n1)C1(c2cccs2)CCCC1", + "Cc1ccc2[nH]cc(CCNC(=O)CCc3nnc(C(=O)Nc4ccccc4)s3)c2c1", + "Cn1nc(-c2ccccc2)cc1C(=O)N1CCCC(Cc2nc(-c3ccsc3)no2)C1", + "CC(C)(C)CC(=O)Nc1cc(-c2cccs2)nn1-c1nc(=O)cc(-c2ccccc2)[nH]1", + "COc1ccccc1-n1ncc2c(C)nnc(SCC(=O)Nc3cccc(C)c3C)c21", + "CCOC(=O)c1c(NC(=O)CSc2nnc3c4ccccc4n(CC)c3n2)sc2c1CCC2", + "CC(NC(=O)C(C)(c1ccccc1)c1ccccc1)c1ccccc1", + "Cc1ccc(CNC(=O)CC(c2ccccc2)c2ccccc2)cc1", + "O=C(CC(c1ccccc1)c1ccccc1)NCCc1ccccc1", + "CCOc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc(Cl)c1OCC(=O)O", + "CCCN1CCN(c2cc(C(=O)O)c3cc(NS(=O)(=O)c4cc(F)ccc4F)ccc3n2)CC1", + "O=S1(=O)c2cccc3cccc(c23)N1CCCN1CCN(c2ccc(F)cc2)CC1", + "CCc1c(C#N)c(SCCC(=O)Nc2ccc(F)cc2)nc2c1C(=O)CC(C)(C)C2", + "COc1ccc(-c2cc(C(=O)N[C@@H](CCSC)C(=O)O)c3ccccc3n2)cc1OC", + "COc1ccc(-c2ccc(S(=O)(=O)N3CC(Oc4cc(C)n(C)c(=O)c4)C3)cc2)cc1", + "COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)CCc3ccccc3)cc2)c1", + "Cc1ccccc1NC(S)=NCCOc1ccccc1Cc1ccccc1", + "CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@@H]4NCCO)no2)cc1C#N", + "CCOc1ccc(Cc2nc(-c3cccc(-c4ccnn4C)c3)no2)cc1OCC", + "CC1CCN(c2ccc(-c3noc(CN4C(=O)COc5ccccc54)n3)cc2)CC1", + "COc1cc(NC(=O)Nc2cccc(CNC(=O)O[C@H]3CCOC3)c2)ccc1-c1cnco1", + "Cc1c(CN2CCN(C)CC2)cc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1", + "CC(C)NC(=O)N1CC[C@H](N=C2Nc3cc(F)ccc3N(CC(F)F)c3ccc(Cl)cc32)C1", + "CC(=O)NCC(=O)N1[C@@H]2CC[C@H]1c1ccc(Nc3ncc(C(F)(F)F)c(NC4CCC4)n3)cc12", + "CCCn1cc(-c2ccncc2)cc1C(=O)N1CCN(c2ccc(F)cc2)CC1", + "O=C1CCC(c2ccccc2)(C2CCN(Cc3ccc(I)cc3)CC2)C(=O)N1", + "CC(NCCC(c1ccccc1)c1ccccc1)c1ccccc1", + "COc1ccc(-c2sc(NC(=O)C3CCCC3)nc2C)cc1S(=O)(=O)Nc1ccc(O)cc1", + "CC(=O)c1cccc(N=c2scc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2CCO)c1", + "COc1cccc(CC(=O)N2Cc3ccc(S(=O)(=O)Nc4cnn(C5CCC5)n4)cc3C2)c1", + "COc1cc2nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc(N)c2cc1OC", + "COc1ccc(Nc2nc(N3CCN(c4ccccc4)CC3)c3cnn(C)c3n2)cc1", + "COc1ccccc1N1CCN(c2nc(Nc3ccccc3)c3cnn(C)c3n2)CC1", + "Cc1ccc2c(c1)C(O)(CC(=O)c1ccc(C3CCCCC3)cc1)C(=O)N2", + "OCCNCc1ccc(OCc2ccccc2)c(OCc2ccccc2)c1", + "COc1ccc(CCC(=O)N2CCCC3(C2)OC(=O)c2ccccc23)c(OC)c1", + "O=C(NCc1cc2c([nH]c1=O)CCC2)NC(c1cccc(C(F)(F)F)c1)C1CCOCC1", + "CCc1ccc(-c2nc(CSCC(=O)NCCc3ccccc3)c(C)o2)cc1", + "CCn1ccc2sc(C)c(C(=O)N3CCC(Cc4ccccc4)CC3)c2c1=O", + "CC(=O)N1CCc2ccc(S(=O)(=O)Nc3cc(-c4cc(C)cc(C)c4)[nH]n3)cc2CC1", + "COc1ccc(CC(=O)N2CCN(c3ccc(-c4nc(C)cs4)cn3)CC2)cc1OC", + "COc1ccc(-c2ccc3nc(N4CCC(C(=O)N5CCOCC5)CC4)sc3n2)cc1", + "CCn1c(C(=O)NCCc2c[nH]c3ccccc23)cc2cc(S(=O)(=O)N(C)C)ccc21", + "COc1ccc(S(=O)(=O)Nc2ccc(CN3CCN(c4ccccn4)CC3)cc2)cc1", + "COc1ccc(OCC(=O)N2CCN(c3ccc(-c4nc(C)c(C)s4)cn3)CC2)cc1", + "Cn1c(=O)c2c(SCC(=O)N3CCC(Cc4ccccc4)CC3)ccnc2n(C)c1=O", + "O=C(/C=C/c1ccc(O)c(O)c1)OC[C@H]1O[C@@H](OCCc2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O", + "O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1", + "Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2O", + "O=C(c1ccc(N2CCOCC2)cc1)N1CC2CCCC2(COc2ncc(F)cn2)C1", + "COc1cc2nc(-c3cc(F)ccc3O)nc(N[C@@H]3CNC[C@H]3C(C)(C)O)c2cc1OC", + "Cc1[nH]c(/C=C2\\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NC[C@H](O)CN1CCOCC1", + "Cc1[nH]c(/C=C2\\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NCC(O)CN1CCOCC1", + "CN(Cc1c2c(nn1C)CCCC2)C1CN(c2ccc(-c3ccc(F)cc3)nn2)C1", + "CC(C)N(CCCCO)c1cnc(-c2ccccc2)c(-c2ccccc2)n1", + "Cc1ccc(NC(=O)C2CCCN(C(=O)C3(c4ccccc4)CCC3)C2)nc1", + "O=C(NC1CCCCCC1CO)C(c1ccccc1)n1cnc2ccccc21", + "O=C(N[C@H]1C[C@@H]1c1cccnc1)C1CCN(C(=O)CCc2ccccc2)CC1", + "COc1nc(OCc2cccc(-c3ccccc3)c2C)ccc1CNCCN", + "Cc1ccc(C(C)C)c(OC(C)C(=O)Nc2ccnn2Cc2ccccc2)c1", + "O=C(Nc1ccc2c(c1)CN(C(=O)c1ccccc1)CC2)NC1CCCCC1", + "CC(NS(=O)(=O)c1ccccc1)C(c1cccs1)N1CCN(c2ccccc2)CC1", + "COc1cccc(CC2CCCN2C(=O)Nc2ccc(-n3nc(C)cc3C)nc2)c1", + "Cc1cc(C(=O)NC2CC3(CCN(C)CC3)Oc3ccccc32)c2c(C)[nH]nc2n1", + "COc1ccnc(N2CCC3(CCCN(Cc4c[nH]c5ccccc45)C3=O)CC2)n1", + "Cc1nc2ccc(C(=O)N3CCC4(CC3)CC(=O)c3c(cnn3C(C)C)C4)cc2[nH]1", + "NC(=O)C1(N2CCCCC2)CCN(C(=O)c2cc3ccc4cccnc4c3[nH]2)CC1", + "COc1ccc(-c2nc3cnccn3c2NCCC(=O)N2CCC3(CC2)OCCO3)cc1", + "CCOC(=O)N1CCN(C(=O)C2CCN(c3ncnc4c3oc3ccccc34)CC2)CC1", + "CNS(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2OC)ncc1Cl", + "O=C(COc1coc(CN2CCN(c3ccccc3F)CC2)cc1=O)NC1CCCC1", + "COC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1", + "COc1ccccc1OC(C)C(=O)Nc1cccc(C(=O)N2CCC(C)CC2)c1", + "CC(C)c1ccccc1OCC(=O)Nc1ccc(C(=O)NCC2CCCO2)cc1", + "CCCCOc1ccc(C(=O)Nc2ccc(OC)c(N3CCCCC3=O)c2)cc1", + "COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C", + "Cc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1CNC(=O)N1CC(OC(C)C)C1", + "NC(=O)C1CCN(C(=O)CCc2nnc3c(N4CCCCC4)nc4ccccc4n23)CC1", + "O=C1[C@H]2CCCC[C@H]2C(=O)N1CCCCN1CCN(c2nsc3ccccc23)CC1", + "O=C(NCCN1CCCCC1)c1ccc(-c2ccc(N3CCSCC3)nc2)cc1", + "CCCN1CCN(C(=O)c2ccc(-c3ccc(N4CCSCC4)nc3)cc2)CC1", + "CSc1cc(C)nc(SC)c1NC(=O)CN1CCN(CCSc2nc3ccccc3[nH]2)CC1", + "CC[C@H]1O[C@@H]2O[C@H](/C=C/C=C/C=C/c3oc(=O)cc(OC)c3C)[C@H](O)[C@]2(C)[C@@]1(C)O", + "CCCCCNC(=O)N1CCC(CN(Cc2ccc(Cl)cc2)Cc2ccc([N+](=O)[O-])s2)C1", + "CN(C)[C@@H]1CCCC[C@H]1NC(=S)N[C@@H](c1ccccc1)[C@H](O)c1ccccc1", + "CN(C)[C@H]1CCCC[C@@H]1NC(=S)N[C@@H](c1ccccc1)[C@H](O)c1ccccc1", + "CN1CCN(CC#CCOC2CCN(Cc3csc4ccccc34)CC2)CC1", + "CC(=O)N1CCN(Cc2nnc(C(=O)NCc3ccc(C)cc3)s2)CC12CCCCC2", + "CN1CCN(C(=O)c2cc(-c3cccs3)n(CC(=O)NCCC3=CCCCC3)n2)CC1", + "COc1ccccc1N1CCN(c2cc(SCC(=O)NC3CCCCC3)ncn2)CC1", + "OC1(CN2CCC(COc3noc4cccc(O[C@@H]5CCOC5)c34)CC2)CCOCC1", + "CN1CC2(CC3CCC(C2)N3CC(=O)N2CCN(c3ccccc3)CC2)OCC1=O", + "CCCN(CCN1CCN(c2ccccc2OC)CC1)C1CCc2ncsc2C1", + "CC(=O)N1CCN(c2c(C)cnc3c2c(=O)n(CC(=O)N(C(C)C)C(C)C)c(=O)n3C)CC1", + "CC1CN(C2CCCCC2)c2nc3c(c(=O)n(CCN4CCCCC4)c(=O)n3C)n2C1", + "C=CC(C)(CC/C=C(\\C)C(=O)OC)OC1OC(COC(=O)CC(C)(O)CC(=O)O)C(O)C(O)C1O", + "CC(C)C(C(=O)N(C)C(C)C(N)=O)N(C)C(=O)C1CCCN1C(=O)/C=C/C=C/C(O)C(C)O", + "O=C(c1ccc(N2C(=O)CCC2=O)cc1)N(Cc1ccccn1)c1nc2ccccc2s1", + "CCOc1ccccc1NC(=O)Cn1c(=O)nc(-c2ccccc2F)c2cc(Cl)ccc21", + "Cc1noc2nc(-c3ccc(F)cc3)cc(C(=O)N3CCOC(c4cccc(F)c4)C3)c12", + "O=C(O)Cn1c2c(c3cc(F)ccc31)CN(C(=O)c1cccc3ccccc13)CC2", + "O=C(c1cc(Cn2c(=O)[nH]c(=O)c3c(F)cccc32)ccc1F)N1CCN(c2ncccn2)CC1", + "COc1ccc(C(=O)Nc2ccc3nc(C)n(-c4ccc(F)cc4)c(=O)c3c2)c(OC)c1", + "Fc1cccc(-c2nnc(C(c3cccc(Cl)c3)N3CCN(c4ccccn4)CC3)o2)c1", + "O=C(COc1ccc(Cl)cc1)Nc1ccc2c(c1)N(C(=O)c1ccccc1)CCC2", + "O=C(Nc1ccc2nc(-c3cccc(F)c3)[nH]c2c1)C1CCN(c2ccc3nncn3n2)CC1", + "COc1cc(Cl)c(C)cc1NC(=O)Cn1c(=O)n(CCc2ccccc2)c(=O)c2nccnc21", + "Cc1cc(=O)oc2cc(OC(C)C(=O)NC(Cc3c[nH]c4ccc(O)cc34)C(=O)O)ccc12", + "CN1CCN(c2cc(-c3ccncc3)c(-c3ccc4ccccc4c3)nn2)CC1", + "CNC(=O)NC(=O)CSc1nnc(-c2nn(-c3ccccc3)c3c2CCc2ccccc2-3)n1C", + "CO[C@@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)c2ccsc12)C(=O)O", + "Cc1cc(-c2nc(CN3CCNCC3)no2)cc2c1C(=O)N(Cc1ccc(OC(F)(F)F)cc1)C2", + "O=C(CCc1nc2ncccc2[nH]1)N(Cc1ccccc1)CC(O)c1ccccc1", + "Cc1[nH]nc2c1C(c1cc(CO)cc(-c3ccccc3)c1)(C(C)C)C(C#N)=C(N)O2", + "Cc1[nH]nc2c1[C@@](c1cc(CO)cc(-c3ccccc3)c1)(C(C)C)C(C#N)=C(N)O2", + "Cc1nc2c(N3CCCCC3)c(-c3ccccc3)[nH]n2c(=O)c1-c1ccc(O)cc1", + "CCOc1ccc(Nc2nc3ccccc3nc2Nc2ccc(OCC)cc2)cc1", + "Cc1ccc(-n2[nH]c3c(cnc4ccc(C(=O)NC5CCCCC5)cc43)c2=O)cc1", + "Cc1cc(C)c2nc(N(CCCn3ccnc3)C(=O)C3COc4ccccc4O3)sc2c1", + "COCCn1c(SCC(=O)N2CCCc3ccccc32)nc2c([nH]c3ccccc32)c1=O", + "CN(C)C(=O)/C(C#N)=C/c1ccc(-c2nc3cnc4[nH]ccc4c3n2C2CCCCC2)o1", + "Cc1ccc(CNC(=O)CCc2nnc3c4cc(-c5ccc(C)c(C)c5)nn4ccn23)o1", + "O=C(CCCNC(=O)c1cnccn1)NC(Cc1ccccc1)c1nc2ccccc2[nH]1", + "COc1ccc(-c2cc3nc4c(c(=O)n3[nH]2)CN(C(=O)c2n[nH]c3c2CCCC3)CC4)cc1", + "COc1ccc(S(=O)(=O)Nc2ccccc2CN(C)C/C=C/c2ccc(Cl)cc2)cc1", + "O=C(CCn1nnc2cc(-c3noc(COc4ccc(F)cc4)n3)ccc21)N1CCCCCC1", + "Cc1cnc2n(c1=O)C(CC(=O)NCCC(c1ccccc1)c1ccccc1)CS2", + "CCN(Cc1ccccc1)C(=O)Cc1csc2nc(-c3ccc(OC)c(OC)c3)cn12", + "Cc1ccc(N2CCCS2(=O)=O)cc1NC(=O)NC(c1ccccc1)c1ccccc1", + "COc1ccccc1CCNC(=O)C1CCCc2sc(NC(=O)c3ccccc3)nc21", + "Cc1cc(C)c2[nH]c3c(c(=O)c2c1)CN(CC(=O)Nc1ccc2c(c1)OCCO2)CC3", + "COC(=O)c1ccccc1C(=O)N1CCCC(Cc2nc(-c3ccccc3C)no2)C1", + "COCCNC(=O)c1ccc2c(=O)n(CC(C)C)c(SCC(=O)c3ccc(F)cc3)nc2c1", + "O=C(N=c1scc(-c2ccc(C3CCCCC3)cc2)n1CCO)c1ccccc1", + "CCCCN(Cc1ccccc1)C(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1", + "CCCCC1(COC(=O)CCC(=O)O)C(=O)N(c2ccccc2)N(c2ccccc2)C1=O", + "COc1cc(C/C(=C/NC(C)=O)N(CC(=O)Cc2ccccc2)C(C)=O)cc2c1OCO2", + "O=C(C1CC1c1ccc2ccccc2c1)N1CCn2c(nnc2C2CCCC2)C1", + "Cc1ccccc1CN1C2=NCCN2C(=O)C2=C1CCN(Cc1ccccc1)C2", + "CN1CCN(c2cccc(Nc3nc4c(-c5ccc(S(C)(=O)=O)cc5)cccn4n3)c2)CC1", + "O=c1c2cc(O)ccc2oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)c(O)c12", + "O=C(CN1CCc2ccccc2C1C(=O)N1CCCCC1)NCc1ccc(F)cc1Cl", + "O=C(NCCN1CCS(=O)(=O)CC1)C1CC(=O)N(c2ccc3c(c2)Cc2ccccc2-3)C1", + "Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)N2CCN(CC(=O)Nc3cccc4c3CNC4=O)CC2)[C@@H](O)[C@H]1O", + "COc1ccc(C2CCCN2C(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)cc1OC", + "COCCCNC(=O)C1CCC(=O)N(c2ccc3c(c2)OCO3)C1c1ccc(OC)cc1", + "COC(=O)c1cnc(N2CCN(c3nnc(Cc4ccccc4)c(C)c3C)C[C@H]2C)cn1", + "O=C(Cn1ccnc1-c1ccnc(N2CCSCC2)c1)N1CCN(c2ccccc2)CC1", + "Cc1nc(-c2cn3c(n2)-c2ccc(-c4cnn(C(C)(C)C(N)=O)c4)cc2OCC3)n(C(C)C)n1", + "N#CCC1CCN(c2nc(Nc3ccc(N4CCC(O)CC4)cc3)c3c(=O)[nH]ncc3n2)CC1", + "CC(=O)OC[C@@]12C(=O)C[C@@H](C)[C@]3(C[C@@H](c4ccoc4)OC3=O)[C@H]1CC[C@H](OC(C)=O)[C@]21CO1", + "OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(OCCOC4CC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O", + "CON(C)Cc1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O", + "CCOc1ccc(C2(CNC(=O)NC3CCc4c(O)cccc43)CCOCC2)cc1", + "COC(=O)C(CC(C)C)NC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C)cc1", + "COC(=O)C(Cc1ccccc1)NC(=O)CCNC(=O)c1ccc(C(C)(C)C)cc1", + "COC(=O)CCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1", + "CC1(C)Cc2cccc(OCc3ccc(C(=O)NCCN4CCOCC4)cc3)c2O1", + "COc1ccc(C(=O)N2CCCC2COc2ccc(C(=O)NC(C)C)cc2)c(C)c1", + "CCCCOc1ccc(C(=O)NCC2CCN(C(=O)Oc3ccccc3)CC2)cc1", + "C[C@]12CCC(=O)C=C1[C@@H]1C[C@@H]1[C@H]1[C@@H]3[C@@H]4C[C@@H]4[C@@]4(CCC(=O)O4)[C@@]3(C)CC[C@@H]12", + "CC(C)=CCC/C(C)=C/COc1ccc2ccc(=O)oc2c1CC=C(C)C", + "CC(C)=CCC/C(C)=C/CC/C(C)=C/COc1ccc2ccc(=O)oc2c1", + "O=C(NS(=O)(=O)N1CCC1)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F", + "CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC(C(=O)NCC(=O)O)CC1", + "CC(C)(C)NC1=Nc2ccccc2CNC12CCN(C(=O)c1n[nH]c3c1CCCC3)C2", + "COCCNC1CCC(Nc2cc(-c3csc(NCC4(C#N)CCOCC4)n3)c(Cl)cn2)CC1", + "COc1c(C)c(C(C)(O)C(O)/C(C)=C/C(C)=C/C2(C)OC(C)C3(C)OC23)oc(=O)c1C", + "O=C(CC1CCCCC1)N1CCCN(C2CCN(Cc3ccccc3)C2=O)CC1", + "CCC(CC)C(=O)N1CCC(NC(=O)N2CCN(CC(=O)Nc3ccccc3Cl)CC2)CC1", + "OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1", + "COc1ccc(CCNC(=O)C2CCN(S(=O)(=O)N(CC(C)C)CC(C)C)CC2)cc1OC", + "CS(=O)(=O)c1ccc(-c2nnc(/C=C/c3nnc(-c4ccc(C#N)cc4)o3)n2-c2ccccc2Cl)nc1", + "O=c1cc(-c2ccc([N+](=O)[O-])cc2)nc2c(-c3ccc(Cl)cc3)c(Cc3ccccc3)[nH]n12", + "COc1ncc(-c2ccc3nccc(-c4ccnnc4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F", + "O=C1CCc2c(Oc3ccc4c(c3)[C@@H]3[C@H](O4)[C@H]3c3nc4ccc(C(F)(F)F)cc4[nH]3)ccnc2N1", + "C/C(=N\\NC(=O)C(NC(=O)c1ccccc1)c1n[nH]c(=O)c2ccccc12)c1cccc(Br)c1", + "O=C(NCc1ccc(F)cc1F)c1ccc2c(c1)nc1n2CCN(Cc2ccccc2)C1=O", + "O=C(Cn1nc(-c2ccc3ccccc3c2)ccc1=O)N[C@@H](Cc1ccccc1)C(=O)O", + "O=C(Cn1nc(-c2cccc3ccccc23)ccc1=O)N[C@@H](Cc1ccccc1)C(=O)O", + "O=C1c2[nH]nc(-c3ccccc3O)c2C(c2cccc(Oc3ccccc3)c2)N1CCO", + "Nc1ccc(C(=O)Nc2cccc(-c3nc(N4CCOCC4)c4oc5ncccc5c4n3)c2)cn1", + "O=C(O)[C@@H](Cc1ccccc1)NCc1c(O)ccc2c(-c3ccccc3)cc(=O)oc12", + "CN1CCN(c2nc3c(F)cccc3c(=O)n2-c2ccc(Oc3ccc(F)cc3)cc2)CC1", + "CC1Cc2ccccc2N1S(=O)(=O)c1ccc(F)c(C(=O)Nc2ccc3c(c2)CCC(=O)N3)c1", + "O=C1Cc2cc(-c3c(-c4ccc(F)cc4)nn4c(N5CCC(O)CC5)nccc34)ccc2N1", + "O=C(O)c1ccc(CN(CC2CC2)C(=O)c2ccc(Oc3ccccc3F)cc2)cc1", + "C[C@@](Cc1ccccc1F)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O", + "CN(C)c1ccc2c(c1)Oc1cc(N(C)C)ccc1C21OC(=O)c2cc(C(=O)O)ccc21", + "COc1cc(C2Oc3cc(C4Oc5cc(O)cc(O)c5C(=O)C4O)ccc3OC2CO)ccc1O", + "COc1ccc(CCn2c(=O)c3ncccc3n(CC(=O)Nc3ccc(F)cc3)c2=O)cc1OC", + "CN1CCN(c2ccc3nc(-c4ccc5nc(-c6ccc(O)c(I)c6)[nH]c5c4)[nH]c3c2)CC1", + "COC(=O)c1ccccc1NC(=O)CSc1nc2c(oc3ccccc32)c(=O)n1C1CCCC1", + "CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](Cc1ccccc1)C(=O)O", + "COc1ccc(CC(=O)Nc2ccc(/C(C)=N/NC(=O)Cc3ccc(Br)cc3)cc2)cc1", + "C/C(=N\\N1CCN(C2c3ccccc3-c3ccccc32)CC1)c1ccc(F)cc1", + "O=C(O)C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1", + "O=C(C1CC1)N1CC[C@@H](Cc2n[nH]c(=O)n2-c2ccc(-c3ccc4occc4c3)cc2)C1", + "N#Cc1nc(C2CC2c2ccccc2)oc1N1CCN(Cc2ccc3c(c2)OCO3)CC1", + "CN1CCC(Nc2nc(Nc3ccc(Oc4ccccc4)cc3)c3c(=O)[nH]cc(Br)c3n2)CC1", + "COc1ccc(Cl)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(NC(=O)C(C)(C)N)c2)c1", + "Cc1cc(N2CCOCC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12", + "CCC(CC)(C1=N[C@H]2c3ccccc3C[C@H]2O1)C1=N[C@H]2c3ccccc3C[C@H]2O1", + "CCOc1ccc(C(C)=O)cc1Cc1c(O)nc(SCc2cc(C(C)=O)ccc2OC)[nH]c1=O", + "COc1cc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2c2cc(C)on2)ccc1OCCC(C)C", + "Cc1c(C(=O)Nc2ccc(CN)cc2)ncnc1N1CCC(C#N)(c2ccccc2)CC1", + "Cc1ccc(-n2nnnc2CN2CCN(C(=O)Cc3cccc4ccccc34)CC2)cc1", + "OC(CN1CCN(c2cccc(Cl)c2)CC1)C(c1ccccc1)c1ccccc1", + "O=c1cc(CN2CCOCC2)occ1OCCCCCSc1ccnc2cc(C(F)(F)F)ccc12", + "CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1", + "Cc1nc2ccccc2cc1C(=O)NC1CC2(CCN(C)CC2)Oc2ccccc21", + "CC(C)CC(C(=O)N1CCc2[nH]c3ccccc3c2C1)N1Cc2ccccc2C1=O", + "CC(=O)Nc1ccc(CC(=O)N2CCCC(c3nc(-c4ccc(NC(C)=O)cc4)no3)C2)cc1", + "CCOC(=O)C1=C(NC(=O)Cc2ccccc2)c2ccccc2CC12CCCC2", + "CN1CCN(c2cnc3c(C4CCN(C(=O)c5ccc(OC(F)(F)F)cc5N)CC4)ncnc3c2)CC1", + "COc1ccccc1CN1CCc2nc(N3CCN(c4ccccc4F)CC3)ncc2C1", + "CO/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(/C=C\\c3scnc3C)CS[C@H]12)c1csc(N)n1", + "COc1cc2c(=O)c3c(O)c([C@@H]4O[C@H](CO[C@@H]5OC[C@](O)(CO)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)c(O)cc3oc2cc1O", + "COc1cc2c(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@](O)(CO)[C@H]4O)c(O)cc3oc2cc1O", + "COCCOc1ccc(N2CCN(CCn3ncc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)cc1", + "Cc1cc(Cl)ccc1OC(C)C(=O)N1CCCN(C(=O)C(C)Oc2ccc(Cl)cc2C)CC1", + "CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OCOC(=O)[C@@H]1N2C(=O)CC2S(=O)(=O)C1(C)C", + "CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OCOC(=O)[C@@H]1N2C(=O)C[C@H]2S(=O)(=O)C1(C)C", + "Cc1cccc(C(=O)NCCc2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)n2C)c1", + "COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C/C(=O)O)C1CC(=O)OCCc1ccc(O)c(O)c1", + "CN(C)c1ccc(C(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)cc1", + "O=C(CCc1ccccc1)N1CCCC2(C1)Nc1cccnc1N=C2NC1CCCC1", + "Cc1cccc(CCNC(=S)Nc2ccc3nc(N4CCN(C)CC4)cc(C)c3c2)c1", + "C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)NCC(=O)O)CC[C@@]1(C)c1cccc(O)c1", + "CC1CN(CC(Cc2ccccc2)C(=O)NCC(=O)O)CC[C@]1(C)c1cccc(O)c1", + "COC(=O)CCCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1", + "CC(C)(C)CC(C)(C)c1ccc(OCC(=O)NNC(=O)C2COc3ccccc3O2)cc1", + "CCOc1ccc(CCNC(=O)C2CCCN2C(=O)OCc2ccccc2)cc1OCC", + "CCN(CC)C(=O)C1CCC(=O)N(c2ccc(OC)cc2)C1c1ccc(OC)c(OC)c1", + "COc1cccc(OCC(=O)Nc2ccc3c(c2)N(CCC(C)C)C(=O)C(C)(C)CO3)c1", + "CC(C)CCCCCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O", + "CCCCC/C=C/C(CCCCCCC/C=C/C=C/C(=O)N1CCCCC1)OO", + "O=C(Nc1ccc2ncccc2c1)C(=O)c1cn(Cc2ccc(Cl)cc2)c2ccccc12", + "O=C1/C(=C/c2ccc(O)c(Br)c2)CN(Cc2ccccc2)C/C1=C\\c1ccc(O)c(Br)c1", + "O=C1N(c2ccccc2)c2ccccc2C1(Cc1ccncc1)Cc1ccncc1", + "Cc1cc(C(=O)Nc2cc(Nc3ccc4c(/C=C/c5ccccn5)n[nH]c4c3)ccc2F)n(C)n1", + "COc1ccc(C2CC(c3c(O)cc(C)oc3=O)=Nc3c(C(=O)Nc4ccccc4)cnn32)cc1", + "COc1ccccc1-c1c(C)oc2cc(OCC(=O)OCc3ccccc3)ccc2c1=O", + "O=C1c2[nH]nc(-c3ccccc3O)c2C(c2cccc(Oc3ccccc3)c2)N1CCCO", + "O=C(NCc1ccc2c(c1)OCO2)c1cn(Cc2ccccc2)nc1OCc1ccccc1", + "COc1ccc(/C=N/NC(=O)COc2ccccc2)cc1COc1cccc2cccnc12", + "CC1(O)CC(c2nc(-c3ccc4ccc(-c5ccccc5)nc4c3)c3c(N)nccn23)C1", + "CC(C)[C@H](NC(=O)c1cc(-c2cccnc2)nc2ccccc12)c1nc2ccccc2[nH]1", + "COc1ccc(NC(=O)c2cc(C)nc3cc(C)nn23)cc1OCc1ccc2ccccc2n1", + "CCc1ccc(NC(=O)C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C(=O)O)cc1", + "NS(=O)(=O)c1ccc(-n2nc(CCCNC(=O)Nc3ccc(C(F)(F)F)cc3)cc2-c2ccccc2)cc1", + "O=C(NCc1ccc2c(c1)OCO2)C1CCCN(c2nccn3nc(-c4ccc(F)cc4)cc23)C1", + "Cc1cc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1ccnc(N2CCN(C3CC3)CC2)c1", + "O=C1Cc2cc(S(=O)(=O)NCCC(c3ccccc3)c3ccccc3)cc3c2N1CCC3", + "COC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(NS(=O)(=O)O)cc1)c1csc(-c2cccs2)n1", + "C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3ccoc23)c1", + "Cc1nc(N2CCN(Cc3ccccc3)CC2)nc2c1C(=O)CC(c1ccc(Cl)cc1)C2", + "CC(=O)c1cccc(NC(=O)Cn2nc(-c3cc(C)ccc3C)c3c(c2=O)CCCC3)c1", + "COc1ccc(N2CC(NC(=O)NC(c3ccccc3)c3ccccc3)CC2=O)cc1OC", + "Cc1oc2cc3oc(=O)c(CCC(=O)N4CCN(c5ccccn5)CC4)c(C)c3cc2c1C", + "COc1cn2c(cc1=O)C(=O)N(CCNC(=O)CC(c1ccccc1)c1ccccc1)CC2", + "Nc1cccc(Nc2nc(N3CCCCC3)nc(N(c3ccccc3)c3ccccc3)n2)c1", + "CCN(CC)CCOc1ccc(/C(=C(/Cl)c2ccccc2)c2ccccc2)cc1", + "CN(C)CCOc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1", + "CCn1c2ccccc2c2cc(/C=N/NC(=O)C(NC(=O)Cc3cccs3)C(C)C)ccc21", + "O=c1c(OC2OC(CO)C(O)C(O)C2O[C@H]2OC[C@](O)(CO)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12", + "O=C(NC1CCCCC1)c1ccc2ccnc(N3CCN(c4ccccc4F)CC3)c2c1", + "Cc1cc(C)cc(-n2ccn3c(CCCC(=O)N4CCN(c5ccccn5)CC4)nnc3c2=O)c1", + "COc1cc2c(-c3cnn4cc(N5CCC(N6CCN(C)CC6)CC5)cnc34)ccnc2cc1F", + "CC(C)Oc1ccc(C(=O)NCC(c2cccc3ccccc23)N2CCOCC2)cc1", + "C=C[C@H]1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)[C@H]3C[C@H]21", + "C=C[C@H]1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)C3CC21", + "C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]21", + "COc1ccc2c(c1)cc(C(=O)N[C@H](C(=O)NCCc1c[nH]c3ccccc13)C(C)C)n2C", + "Cc1nc2ccccc2c(=O)n1CC1CCN(C(=O)c2ccc(N3CCOCC3)cc2)CC1", + "COc1ccc(CCNC(=O)C2CCN(c3ccc(-c4ccccc4)nn3)CC2)cc1OC", + "CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCOCC2)cc1", + "CSc1ccc(CNC(=O)CSc2nccc(N3CCN(c4cc(C)ccc4C)CC3)n2)cc1", + "Cc1nn(-c2ccc3nnc(C)n3n2)c(C)c1CCC(=O)N1CCC(Cc2ccccc2)CC1", + "CCCC(=O)O[C@]1(C(=O)CCl)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(=O)C[C@@]21C", + "CNC(=O)COc1cc2cc(Nc3nc(N4CCC(C(=O)N(C)C)CC4)ncc3Cl)cc(OC)c2n(C)c1=O", + "O=C([C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)c1ccc2ccccc2c1)N1CCCC(O)CC1", + "COC(=O)[C@@]12OC[C@]34[C@H]([C@@H](O)[C@@H]1O)[C@@]1(C)CC(=O)C(O)=C(C)[C@@H]1C[C@H]3OC(=O)[C@H](OC(=O)C=C(C)C)[C@@H]24", + "Cc1cc(=O)c2c(O)cc(O[C@@H]3O[C@H](COC(=O)C4=CC[C@H](C(C)(C)O)CC4)[C@@H](O)[C@H](O)[C@H]3O)cc2o1", + "COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(C)C(OC(=O)/C=C/c3ccc(O)cc3)C(O)C12", + "COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(C)C(OC(C)=O)C(OC(=O)c3ccccc3)C12", + "COc1cc(/C=C/C(=O)O[C@H]2C[C@@H]3C(C(=O)O)=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@H]2C)ccc1O", + "OC[C@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3O)c2)[C@H](O)[C@@H](O)[C@@H]1O", + "COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(COC(=O)/C=C/c3ccc(O)cc3)C(O)C(O)C12", + "COc1cccc2cc3c(c(O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)c12)C(C)OC3=O", + "COc1c(CC=C(C)C)c(O)cc2c1C[C@H](c1ccc(O)c(CC=C(C)C)c1O)CO2", + "CCC(C)C(C(=O)Nc1cccc(OCCN2CCOCC2)c1)N1Cc2ccccc2C1=O", + "O=C(CNC(=O)[C@H](COP(=O)(O)O)NC(=O)CCc1c[nH]c2ccccc12)NCCCCc1ccccc1", + "COc1cc(CNC(=O)C2(C)CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1", + "Cc1c(OCC(=O)N[C@@H](CC(C)C)C(=O)NCCCC(=O)O)ccc2c3c(c(=O)oc12)CCCC3", + "CC(=O)O[C@H]1[C@H]2O[C@]23[C@@H]2CC[C@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]2CC[C@]3(C)[C@H]1c1ccc(=O)oc1", + "CO[C@@H]1[C@H](OC(=O)/C=C/C=C/C=C/C=C/C(=O)O)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C", + "COC1C(OC(=O)/C=C/C=C/C=C/C=C/C(=O)O)CCC2(CO2)C1C1(C)OC1CC=C(C)C", + "Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1", + "C/C(=C\\C(=O)OCCCCCCCCC(=O)O)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O", + "CC(O)C(CCCCCCCCCCCCCCCCC(=O)O)OC1OC(CO)C(O)C(O)C1O", + "COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2c(-c3ccccc3)c(-c3ccccc3)n[nH]c2=O)c1", + "O=C(Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2oc3ccccc3c21)NCc1ccccc1", + "COc1ccc(CCN2C(=O)c3[nH]nc(-c4ccccc4O)c3C2c2ccccc2F)cc1OC", + "COc1ccc(-c2nc(CN3C(=O)C(O)(c4ccc(C)cc4)c4ccccc43)c(C)o2)cc1", + "CC(=O)N1CC(C(=O)N2c3ccccc3CCC2C(=O)Nc2ccccc2)Oc2ccccc21", + "Cc1nc2sccn2c(=O)c1CCN1CCC(=C(c2ccccc2)c2ccc(F)cc2)CC1", + "COc1cccc(C(=O)Nc2cccc(OC(=O)C3CC(=O)N(c4cc(C)cc(C)c4)C3)c2)c1", + "Cc1nn(C)c2nc(-c3ccccc3)cc(C(=O)N3CCOC4(CCc5ccccc54)C3)c12", + "COCCn1cc(C(=O)NC(Cc2ccccc2)c2nc3ccccc3[nH]2)c2ccccc21", + "N#Cc1nc(Cc2cccc3ccccc23)oc1NCC(c1ccccc1)N1CCOCC1", + "COCCn1cc(CC(=O)NC(c2ccccc2)c2nc3ccccc3[nH]2)c2ccccc21", + "COC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(OC)cc(O)cc3O[C@@]2(c2ccc(OC)cc2)[C@@H]1c1ccccc1", + "COc1ccc([C@@]23Oc4cc(OC)cc(OC)c4[C@]2(O)[C@H](O)[C@H](C(=O)O)[C@H]3c2ccccc2)cc1", + "COc1cc2c(cc1OC)C(c1ccc(F)cc1)N(C(=O)N[C@@H](Cc1ccccc1)C(=O)O)CC2", + "Cc1cnc(CNC(=O)c2c(=O)c3ccc(N4CCCN(C)CC4)nc3n3c2sc2ccccc23)cn1", + "O=C(NCc1ccccc1)C(C1CCNCC1)n1c(-c2ccccc2)nc2ccccc21", + "Cc1ccc(CNC(=O)c2cccc(CNC(=O)Nc3ccc4c(c3)CCC(=O)N4C)c2)cc1", + "C=CS(=O)(=O)Nc1ccccc1-c1ccc(C(=O)N2CCC(O)(Cn3cnc4c(cnn4C)c3=O)CC2)cc1", + "COc1cc(/C=C/C(=O)O[C@@H]2[C@H](O)C[C@@](O)(C(=O)O)C[C@H]2OC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O", + "Cc1nc(-c2cc(C(=O)N3CCC(c4ccc(C#N)cc4)CC3)c(C)cc2C2CCC2)n[nH]1", + "Nc1ncnc2c1c(-c1cccc(OCc3ccccc3)c1)cn2C1CC(CN2CCC2)C1", + "CN(C)c1ccc(C(CNc2oc(Cc3cccc4ccccc34)nc2C#N)N(C)C)cc1", + "CCOC(=O)CCN(C(=O)c1ccc2c(c1)nc(CNc1ccc(C(=N)N)cc1)n2C)c1ccccn1", + "CCOC(=O)[C@@]12CCCC=C1N(Cc1ccc(-c3ccccc3)cc1)C(=O)[C@H]2CC(=O)NC", + "OC(COc1ccc(-c2ccccc2)cc1)CN1CCN(Cc2ccc3c(c2)OCO3)CC1", + "O=C(CCCCCCC(=O)N/N=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1)NO", + "COCCN1C(=O)c2ccccc2C(C(=O)NCCc2c[nH]c3ccccc23)C12CCCC2", + "CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OCc2cc(-c3ccsc3)cs2)c1", + "C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1", + "COC(=O)[C@@H](O)[C@H]1[C@@]2(C)CC3(O)[C@@H](C(=O)[C@H]2O)[C@]24O[C@]25CC(=O)O[C@@H](c2ccoc2)[C@]5(C)CCC4[C@]13C", + "Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(C#N)CC2)C(C)(C)C)cc1", + "COc1cc2c(c(OC)c1CC=C(C)C)C[C@H](c1ccc(O)c(CC=C(C)C)c1O)CO2", + "CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2=CN1CCCCC(N)C(=O)O", + "CCOC(=O)[C@@H](N)CCC(=O)N[C@@H](CSCc1ccccc1)C(=O)N[C@@H](C(=O)OCC)c1ccccc1", + "CC(C)(N)C(=O)N[C@H](COCc1ccccc1)C(=O)N1CCC2(CC1)CN(S(C)(=O)=O)c1ccccc12", + "CCS(=O)(=O)N1CCC(C(C)n2c(C)c(C(=O)NCc3c(OC)cc(C)[nH]c3=O)c3ccccc32)CC1", + "CCC[C@@H](N(NC(=O)c1cccc(OC)c1CC)C(=O)c1cc(C)cc(C)c1)C(C)(C)C", + "NC1CCC(Nc2nc(Nc3ccc(CN4CCOCC4)cc3)c3ncn(C4CCCC4)c3n2)CC1", + "C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)CCC1CCCC1", + "C#C[C@]1(OC(=O)CCCCCC)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C", + "CCCCCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C", + "C[C@H]1CC[C@@H]2N(C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](CC(=O)[C@H]5C[C@@H](O)CC[C@@]54C)[C@@H]3CC[C@H]1[C@]2(C)O", + "C[C@H]1CC[C@@H]2N(C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](CC(=O)[C@H]5C[C@@H](O)CC[C@@]54C)[C@@H]3CC[C@@H]1[C@]2(C)O", + "C[C@H]1CC[C@@H]2N(C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](CC(=O)[C@H]5C[C@H](O)CC[C@@]54C)[C@@H]3CC[C@H]1[C@]2(C)O", + "C[C@H]1CC[C@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C", + "C[C@H]1CC[C@H]2[C@H](C)[C@@H]3CC[C@@H]4[C@@H](C[C@H]5[C@H]4C[C@@H](O)[C@H]4C[C@@H](O)CC[C@@]45C)[C@@H]3CN2C1", + "Cc1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2F)cc1Nc1ccc2c(c1)NC(=O)/C2=C\\c1ccc[nH]1", + "O=C(O)c1ccnc(N2CC(O)(c3ccc(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)cc3Cl)C2)c1", + "CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(/C=C/c2cccc(C(=O)O)c2)c(Cl)c1", + "Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1", + "Cc1cnc(Cl)nc1-c1ccc(N(Cc2ccc(CNC(=O)C(F)F)cc2)C(=O)c2ccc(O)cc2O)cc1", + "CC(C)(C)c1nc(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)c3ccccc23)c2c(N)nccn12", + "CN1C(=O)c2ccccc2C(C(=O)NCCc2c[nH]c3ccccc23)C1c1ccc2c(c1)OCO2", + "CCOc1ccc(-c2ccc(=O)n(CCNC(=O)C3c4ccccc4Oc4ccccc43)n2)cc1", + "COc1cccc2c1OC1(C)CC2NC(=O)N1c1cccc(C(=O)N2CCN(c3ccccn3)CC2)c1", + "CC1(C)C(=O)N([C@H]2CCc3c(O)cccc32)c2nc(Nc3cccc(CN4CCCC4)c3)ncc21", + "COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)ccc1O", + "COc1cc(O)c2c(=O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)oc2c1", + "COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)ccc1O", + "COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)ccc1O", + "COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2OC2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)ccc1O", + "CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)C(=CC(=O)[C@H]3c3ccoc3)[C@@]21C", + "COc1c(Nc2ncc(Cl)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n2)ccc2c1CC[C@@H](N1CCOCC1)CC2", + "Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1", + "C/C1=C\\[C@@H](C)C[C@@H](C)[C@@H](Cc2cnco2)OC(=O)/C(C)=C/[C@@H](C)C[C@@H](C)[C@@H](Cc2cnco2)OC1=O", + "c1cc(C2CCC3(CC2)OOC2(O3)C3CC4CC(C3)CC2C4)ccc1OCCN1CCOCC1", + "CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1", + "CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)NCCS(=O)(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12", + "c1cc(CN2CCCNCCNCCCNCC2)ccc1CN1CCCNCCNCCCNCC1", + "CC(N)C(O)CCCCCCCCCCCCCCCCC(O)C(C)OC1OC(CO)C(O)C(O)C1O", + "Cc1cc(-c2ncc(-c3cccnc3)cc2/C=C/c2ccccc2)cnc1-c1cccnc1", + "O=C(O)c1cc(F)c2nc(N3[C@@H]4CC[C@H]3CC(OCc3c(-c5ccccc5OC(F)(F)F)noc3C3CC3)C4)sc2c1", + "Cc1c(NC(=O)c2cccn(-c3ccc(F)cc3)c2=O)ccc(Oc2ccnc(NC(=O)C3CC3)c2)c1C", + "CONC(=O)Nc1ccc(-c2sc3c(c2CN(C)C)c(=O)n(-c2ccc(OC)nn2)c(=O)n3Cc2c(F)cccc2F)cc1", + "CCn1c(=O)c(-c2ccc(-c3cncs3)cc2Cl)cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21", + "Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1", + "Cc1nnc(N2CCC(C(=O)NCCc3c[nH]c4ccccc34)CC2)c2nn(-c3ccccc3)c(C)c12", + "CC(C)(N)CC(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)C1=O", + "Cc1cccc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3ccc(-c4nc(NC5CCOCC5)ncc4Cl)cc3C2=O)c1", + "Cc1ccc(-n2cc(C3=CCN(CC(=O)NC4CCN(Cc5ccccc5)CC4)CC3)cn2)cc1", + "CCC1=C(C[C@H]2NCCc3cc(OC)c(OC)cc32)C[C@H]2c3cc(OC)c(OC)cc3CCN2C1", + "CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1CC1=NCCc2cc(OC)c(OC)cc21", + "COc1cc(C(=O)OCC2(O)COC(OCC3OC(Oc4c(OC)cc(CO)cc4OC)C(O)C(O)C3O)C2O)cc(OC)c1O", + "C=C1C(OC2OC(CO)C(O)C(O)C2O)CC2C(C)(C)C(O)CCC2(C)C1CC/C(C)=C\\COC(=O)CC(=O)O", + "CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc4ncccc4c3)c(F)c2)ccn1", + "O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2ccc(/C=C/C(=O)c3ccc(O)cc3O)cc2)[C@H](O)[C@@H](O)[C@@H]1O", + "CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C", + "COc1ccc(C2=NC(c3ccc(Cl)cc3)C(c3ccc(Cl)cc3)N2C(=O)N2CCNC(=O)C2)c(OC(C)C)c1", + "COc1ccc(C2=N[C@@H](c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N2C(=O)N2CCNC(=O)C2)c(OC(C)C)c1", + "COc1ccc(C2=N[C@H](c3ccc(Cl)cc3)[C@H](c3ccc(Cl)cc3)N2C(=O)N2CCNC(=O)C2)c(OC(C)C)c1", + "c1ccc(Cn2cc(CN(Cc3cn(Cc4ccccc4)nn3)Cc3cn(Cc4ccccc4)nn3)nn2)cc1", + "CN(C(=O)C1C2C3C=CC(C4C(=O)N(Cc5ccccc5)C(=O)C34)C12)C1CC(c2ccccc2)C1", + "CC1C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3O)C12", + "Cc1ccc(C(=O)N(CCCN)[C@@H](c2nc3cc(Cl)ccc3c(=O)n2Cc2ccccc2)C(C)C)cc1", + "CC(C)=CC(=O)CCC(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1", + "COc1c(NC(=O)C(=O)c2ccc(OCCN3CCOCC3)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O", + "CC(=O)O[C@H]1CC[C@@]2(C)C(CC[C@@H](C)[C@]23Cc2c(O)cc4c(c2O3)CN([C@@H](CCC(=O)O)C(=O)O)C4=O)C1(C)C", + "CC(CC(O)C(O)C(C)(C)O)C1=C2C=CC3C4(C)CCC(=O)C(C)(C)C4CCC3(C)C2(C)CC1=O", + "CO[C@H]1[C@H](O)[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)O[C@@H](C)[C@@H]1O", + "CC1(CO)CC(O)[C@]2(C(=O)O)CCC34CC3(C=CC3[C@]5(C)C(CC[C@]34C)C(C)(CO)[C@@H](O)[C@H](O)[C@@H]5O)C2C1", + "CO[C@H]1C[C@H](O[C@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@H](C)[C@H]1O", + "CC(C)(O)[C@@H]1CC[C@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)[C@@H](O)CC[C@@]56C[C@@]46CC[C@]23C)O1", + "C=C1/C(=C\\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)[C@@H](OCCCO)[C@@H]1O", + "CC(C)(O)[C@@H]1CC[C@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)[C@@H](O)CC[C@]5(C)C4=CC[C@]23C)O1", + "CC(C)(O)[C@H]1CC[C@@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)[C@@H](O)CC[C@@]56C[C@@]46CC[C@]23C)O1", + "COc1ccc(C2Oc3cc(O)cc(O)c3C(=O)C2c2c(O)cc3c(c2O)CC(O)C(c2ccc(O)cc2)O3)cc1", + "COc1ccc(C2Nc3cccc(O)c3C(=O)N2Cc2ccccc2)cc1COc1ccc(NC(C)=O)cc1", + "Cc1ccc([C@@H](NC(=O)Cc2ccc3oc([C@H](O)c4c(C)noc4C)cc3c2)c2ccccc2)c(C)c1", + "Cc1ccc([C@@H](NC(=O)Cc2ccc3oc([C@@H](O)c4c(C)noc4C)cc3c2)c2ccccc2)c(C)c1", + "COc1ccc(C(CC(=O)N2CCCC2)c2c(OC)cc(OC)c3c(-c4ccccc4)cc(=O)oc23)cc1", + "COC[C@]12CN(C)C3[C@@H]4[C@H](OC)[C@H]1[C@@]3([C@@H](OC)C[C@H]2O)[C@@H]1C[C@@]2(O)[C@H](OC(=O)c3ccccc3)[C@@H]1[C@]4(O)[C@@H](O)[C@@H]2OC", + "CC(=O)NC(C(=O)NC(C(=O)NC(CC(C)C)C(O)CC(=O)NC(C)C(=O)NC(CC(C)CO)C(O)CC(=O)O)C(C)C)C(C)C", + "CCOc1ccc(-n2c([C@@H](C)N(Cc3cccnc3)C(=O)Cc3ccc(F)c(C(F)(F)F)c3)nc3ncccc3c2=O)cc1", + "COc1nc2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2ccccc12", + "COc1cccc(OC)c1-c1cc(C(=O)NC2(C(=O)O)C3CC4CC(C3)CC2C4)nn1-c1ccnc2cc(Cl)ccc12", + "CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(/C=C/c4cnc5[nH]ccc5c4OC)c3)cc2C(F)(F)F)CC1", + "COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H]2[C@H](O[C@@H]3[C@@H](OC)OCCN32)[C@H](C)O1", + "NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1", + "COc1ccc2c(c1)C=C1Cn3c-2c(C2CCCCC2)c2ccc(cc23)C(=O)NS(=O)(=O)N(C)CCOCCN(C)C1=O", + "CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]c(Br)c(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12", + "CCOc1cc(C(=O)N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc2c(n1)N(S(C)(=O)=O)c1ccccc1C(=O)N2C", + "CCCOc1cc(OCCCCN(C)C)cc(Oc2cc3c(cc2NS(=O)(=O)c2ccc(OC)c(OC)c2)n(C)c(=O)n3C)c1", + "CCCCCCCCCC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1", + "CCN1C[C@]2(OC(=O)c3ccccc3NC(C)=O)CC[C@H](OC)[C@]34C1[C@H](C[C@H]23)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@]1(O)[C@H]2OC", + "C=CC1=C(C)C2=NC1=CC1=NC(=CC3=C(C)C4=C(O)CC(=C5NC(=C2)[C@@H](C)[C@@H]5CCC(=O)O)C4=N3)C(CC)=C1C", + "CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O", + "CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@H](O)C[C@H](O)CC(=O)O", + "CC(C)NCC(O)COC(Cn1c2ccccc2c2ccccc21)Cn1c2ccccc2c2ccccc21", + "O=C1CCC(N2C(=O)c3cccc(OCCCCCOc4ccc(CC(=O)Nc5cc(C6CCC6)[nH]n5)cc4)c3C2=O)C(=O)N1", + "Cc1c(NC(=O)c2cc3c(s2)CCCC3)cccc1-c1cn(C)c(=O)c(Nc2ccc(C3C(=O)N(C)CCN3C)cc2)n1", + "Cc1c(NC(=O)c2cc3c(s2)CCCC3)cccc1-c1cn(C)c(=O)c(Nc2ccc([C@@H]3C(=O)N(C)CCN3C)cc2)n1", + "Cc1c(NC(=O)c2cc3c(s2)CCCC3)cccc1-c1cn(C)c(=O)c(Nc2ccc([C@H]3C(=O)N(C)CCN3C)cc2)n1", + "COc1ccc(-c2oc3c(CC=C(C)C)c(O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1", + "CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C(=O)NCc1cccc(C(=O)N2CCC(CN)CC2)c1", + "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)[C@H](CC(=O)O)NC(=O)CC[C@H](N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", + "Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cn(C)c(=O)c(Nc2ccc(C(=O)N3CCOCC3)cc2)n1", + "CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1", + "O=C(O)c1ccc(OCCCc2ccc(OCCCCOC3CCCCC3)cc2)c(C(=O)N[C@H]2CCC[C@H](C(=O)O)C2)c1", + "CCC(=O)N1CCN(c2ccc(-n3c(=O)ccc4cnc5ccc(-c6cnc7ccccc7c6)cc5c43)cc2C(F)(F)F)CC1", + "CC(C)Oc1ccc(C(=O)Cn2ccnc2)cc1-n1c(CN2CCN(C(=O)COc3ccc(Cl)cc3)CC2)nc2ccccc2c1=O", + "COc1ccc(/C=C/C(=O)OC[C@H]2O[C@@H](OC(CCc3ccc(O)cc3)CC(=O)CCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)cc1OC", + "COc1ccc(C(=O)O[C@H]2CC[C@@]3(C)[C@@H]4CC[C@H]5[C@]6(O)C[C@H](O)[C@@]7(O)[C@@H](CN8C[C@@H](C)CC[C@H]8[C@@]7(C)O)[C@]6(O)C[C@@]53O[C@]24O)cc1OC", + "CCCCC(C)C(OC(=O)CC(CC(=O)O)C(=O)O)C(CC(C)CCCCCCC(O)CC(O)C(C)NC(C)=O)OC(=O)CC(CC(=O)O)C(=O)O", + "CC(O)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)O)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C", + "CCN(Cc1cccc(S(=O)(=O)[O-])c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)O)c3)C=C2)c2ccccc2S(=O)(=O)O)cc1", + "O=C(NC1(c2ccccc2)CC1)c1c(CN2CCC(N3CCCCC3)CC2)c(-c2cccc(C(F)(F)F)c2)nc2cc(Br)ccc12", + "COc1cc2c3cc1Oc1c(OC)c(OC)cc4c1[C@@H](Cc1ccc(O)c(c1)Oc1ccc(cc1)C[C@@H]3N(C)CC2)N(C)CC4", + "COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(O)c(OC)cc3c1[C@H](C2)N(C)CC3", + "COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(O)c(OC)cc3c1[C@@H](C2)N(C)CC3", + "CC(=O)OC1C(OCCc2ccc(O)c(O)c2)OC(COC2OC(C)C(O)C(O)C2O)C(OC(=O)/C=C/c2ccc(O)c(O)c2)C1OC1OC(C)C(O)C(O)C1O", + "Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCNC(=O)COc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)c1nnc(C)n1-2", + "O=C(OCC1OC(Oc2ccc(O)cc2COC(=O)C2(O)C(O)CCC(=O)C2OC(=O)C2C=CCC2)C(OC(=O)C2C=CCC2)C(O)C1O)C1C=CCC1", + "CCOc1cc(C(C)(C)C)ccc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)N1CCN(CCCS(C)(=O)=O)CC1", + "CC(O)(CC(=O)NCC(=O)O)CC(=O)OC1C(O)CC2(C)C3=C(CCC2C1(C)C)C1(C)CCC(C(CO)CCC(O)C(C)(C)O)C1(C)C(O)C3", + "CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)/C(=N\\OC)[C@H](C)[C@@H](O)[C@]1(C)O", + "CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O", + "C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](OC(=O)/C=C/c2ccc(O)cc2)[C@H]1OC(=O)/C=C/c1ccc(O)cc1", + "Cc1c(-c2c(-c3ccc(F)o3)sc3ncnc(O[C@H](Cc4ccccc4OCc4ccnn4CC(F)(F)F)C(=O)O)c23)ccc(OCCN2CCN(C)CC2)c1Cl", + "C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C", + "COc1cc(-c2ccc(-n3nc(-c4ccccc4)n[n+]3-c3ccc([N+](=O)[O-])cc3)c(OC)c2)ccc1-n1nc(-c2ccccc2)n[n+]1-c1ccc([N+](=O)[O-])cc1", + "COc1cc(NC(=O)CCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)c(Cl)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12", + "COc1cnc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OC[C@@H]5Cc6ccccc6N5C(C)=O)ccc43)cc2)nc1", + "CCOc1cc(C(C)(C)C)ccc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)N1CCN(CC(=O)N2CCOCC2)CC1", + "COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C", + "CC(C)=CCc1cc(C(O)C2NC(=O)CNC(=O)C(Cc3c[nH]c4ccccc34)NC(=O)C3CCCN3C(=O)CNC(=O)C(C(C)C)NC(=O)CNC2=O)ccc1O", + "CC[C@H]1CCC[C@H](O[C@H]2CC[C@H](N(C)C)[C@@H](C)O2)[C@@H](C)C(=O)C2=C[C@@H]3[C@@H](C=C[C@@H]4C[C@@H](O[C@@H]5O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]5OC)C[C@@H]34)[C@@H]2CC(=O)O1", + "CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N(C)C)[C@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4CCC(=O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)[C@H]1C(=O)OC", + "C=CC(C)(O)CC/C=C(\\C)C(=O)O[C@@H]1[C@@H](O)[C@H](OC(C)(C=C)CC/C=C(\\C)C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@H]1OC(=O)/C(C)=C/CCC(C)(O)C=C", + "CO[C@@H]1CC(OC2CCC3(C)C(CCC45CCC(C6=CC(=O)OC6)C(C)(CCC43)C5=O)C2)O[C@H](C)[C@@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O", + "CC1(C)CC[C@]2(C(=O)OC3OC(CO)C(O)C(O)C3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](OC6OC(C(=O)O)C(O)C(O)C6O)C(CO)(CO)C5CC[C@]43C)[C@@H]2C1", + "CC1(C)CCC2(C(=O)OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C(=O)O)C5CCC43C)C2C1O", + "C[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)[C@@H]2[C@]1(C)O", + "CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(N)=O)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1", + "CC[C@@H]1/C=C(\\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC", + "CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C", + "CC(=O)O[C@@]12CO[C@@H]1C[C@@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C", + "Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(CC(=O)NCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1", + "C[C@@H]1CC[C@@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C", + "C[C@H]1CC[C@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C", + "Cc1nn(C)c(COc2ccc(N3CCN(S(=O)(=O)N(C)C)CC3)cc2)c1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(=O)O)n(CCN3CCOCC3)c12", + "COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@H](c2cc(OC)c(OC)c(OC)c2)C2CCCCC2)c2cccc(OCCN3CCOCC3)c2)cc1OC", + "C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O", + "CC1(C)CCC2(C(=O)OC3OCC(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(COC7OCC(O)C(O)C7O)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1", + "CC1(C)CC[C@]23CO[C@@]4(CCC5[C@@]6(C)CC[C@H](O[C@@H]7OC[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@@](C)(CO)C6CC[C@@]5(C)[C@]4(C)CC2=O)[C@@H]3C1", + "CC(C)=C[C@@H]1CO[C@]23C[C@]4(CO2)[C@H](CC[C@@H]2[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](CO)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]24C)[C@H]3[C@@]1(C)O", + "O=c1cc(Cl)[nH]nc1Cl", + "Nc1[nH]c(=O)ncc1F", + "O=C(O)Cc1csnn1", + "Nc1cc(=O)[nH]c(N)n1", + "COc1cc(C)c(C(=O)NC2C(C)OC(OC3CCC(C)C4C3C=C(C)C3C(C)=CCCC(C)=CC5(C)C=C(C(=O)O)C(C)CC56OC(=O)/C(=C(\\O)C34C)C6=O)C(O)C2(C)O)c(O)c1", + "C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C", + "CC1=C(CC[C@@H](C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]2C[C@H]3[C@@H]4CC=C5CC(O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12", + "CC1=C(CC[C@@H](C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12", + "C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)O", + "CC(=O)N[C@H]1[C@H](O[C@H]2CC[C@@]3(C)C(CC[C@]4(C)C3CC=C3C5CC(C)(C)CC[C@]5(C(=O)O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C[C@]34C)C2(C)C)O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O", + "CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1", + "CC(C)=C[C@H]1C[C@](C)(O)[C@@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1", + "C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)[C@@H]4CC=C4[C@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)CC[C@]45C)C3(C)CO)OC[C@H](O)[C@@H]2O[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O", + "C=C(C)[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12", + "C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@]4(C)[C@H]5CC=C6[C@@H]7CC(C)(C)CC[C@]7(C(=O)O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O[C@@H]9O[C@@H](C)[C@H](O)[C@@H](O)[C@H]9O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)CC[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O", + "C=C(C)[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12", + "C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O", + "C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4C6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O", + "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](OC(=O)[C@]56CCC(C)(C)C[C@H]5C5=CCC7[C@@]8(C)C[C@H](O)[C@H](O[C@@H]9O[C@@H](C)[C@H](O)[C@@H](O)[C@H]9O)[C@@](C)(CO)C8CC[C@@]7(C)[C@]5(C)C[C@H]6O)O[C@H](C)[C@H](O)[C@@H]4O)O[C@H]3C)OC[C@H]2O)[C@H](O)[C@H](O)[C@H]1O", + "C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)C(C)(C)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O", + "C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CCC6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@H]8O)[C@@](C)(CO)C7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O", + "C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](C(=O)O)O[C@@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC[C@]57OC[C@@]8(CCC(C)(C)CC85)[C@H](O)C[C@]76C)C4(C)C)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)O[C@H](CO)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O", + "C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O", + "C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@](C)(CO)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O", + "NC(=NCC[C@H](N)C(=O)O)NO", + "NC(N)=NOCC[C@H](N)C(=O)O", + "Nc1nc(S)c2[nH]cnc2n1", + "CC1OC2OC3C(OCC(O)C3O)OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CC(O)C(OC7OC(CO)C(O)C(O)C7OC7OCC(OC(=O)CC(C)(O)CC(=O)OC1C(OC1OCC(O)C(O)C1O)C2O)C(O)C7O)C(C)(CO)C6CCC5(C)C3(C)CC4", + "C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@@]34C=C[C@]5(C)C(=CC[C@@H]6[C@@]7(C)C[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O[C@@H]8OC[C@H](OC(=O)C[C@@](C)(O)CC(=O)O)[C@H](O)[C@H]8O)C(C)(C)C7CC[C@]65C)[C@H]3CC(C)(C)CC4)OC[C@H](O)[C@@H]2O[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O", + "C=C(C)[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12", + "C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)C(CO)(CO)[C@@H]6CC[C@@]5(C)[C@]3(C)C[C@H]4O)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H]1O", + "CN1C[C@H](F)C[C@H]1C(=O)O", + "CN1CC(CC(=O)O)C1", + "CNC1(C(=O)O)CCC1", + "CC1CCNC1C(=O)O", + "CN(C)C1(C(=O)O)CC1", + "O=C(O)CN1CCCC1", + "O=C(O)[C@H]1CCCCN1", + "CN(CC(=O)O)C1CC1", + "O=C(O)[C@@H]1CCCCN1", + "C=CC(N)CCC(=O)O", + "O=C(O)C1CCCCN1", + "NC1(C(=O)O)CCCC1", + "CN1CCC[C@H]1C(=O)O", + "S=P(N1CC1)(N1CC1)N1CC1", + "NCCCCCC(O)(P(=O)(O)O)P(=O)(O)O", + "Nn1nnc2ccccc21", + "O=C(O)C1CSc2cnnn2C1", + "CNc1nc(=O)c2[nH]cnc2[nH]1", + "Cc1ncsc1CCCl", + "O=C(O)CC1CCC(=O)N1", + "CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCCCCCCNC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C1CCCCC1)C(c1ccccc1)c1ccccc1)C(c1ccccc1)c1ccccc1)C1CCCCC1", + "CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C", + "CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1cccnc1)C(=O)N[C@@H](CO)C(=O)N(C)[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O", + "C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)CC[C@H](O[C@@H]7O[C@H](CO[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)C(C)(C)C6CC[C@@]5(C)[C@]3(C)C[C@H]4O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O", + "CCC(C)(NC(=O)C(CCC(N)=O)NC(=O)C1CC(O)CN1C(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(Cc1ccccc1)NC(C)=O)C(C)C)C(=O)N1CC(O)CC1C(=O)NC(C)(C)C(=O)NC(CO)Cc1ccccc1", + "CN(C)C(C(=O)O)c1cscn1", + "CC(C)(C)c1nnc(C(=O)O)s1", + "Cc1nc(N(C)C)sc1C(=O)O", + "CCNc1nc(C)c(C(=O)O)s1", + "Cc1csc(NC(C)C(=O)O)n1", + "CC(C)c1sc(N)nc1C(=O)O", + "NCc1ccc(S(N)(=O)=O)cc1", + "CCOC(=O)n1ccn(C)c1=S", + "NCCSSc1ccccn1", + "CC(=O)N[C@@H](CCC(N)=O)C(=O)O", + "CC1CN(C(C)C(=O)O)C1", + "NC(C(=O)O)C1CCCC1", + "CC1(C(=O)O)CCCNC1", + "CC1CCNC(C(=O)O)C1", + "NC1(C(=O)O)CCCCC1", + "CC(C1CC1)C(N)C(=O)O", + "CCC1NCCC1C(=O)O", + "NCC1(C(=O)O)CCCC1", + "CC1NCCCC1C(=O)O", + "O=C(O)C1CCCCCN1", + "CN1CCCC[C@H]1C(=O)O", + "O=C(O)CNC1CCCC1", + "NC(CC1CCC1)C(=O)O", + "CN1CCCC[C@@H]1C(=O)O", + "CN(CC(=O)O)C1CCC1", + "C=C(C)C(=O)NCC(C)O", + "N[C@@H](CCSC[C@H](N)C(=O)O)C(=O)O", + "NCCCCNCCCN", + "O=C(O)c1cnc2sccn2c1=O", + "N#CSc1cc(SC#N)c(N)nc1N", + "COc1cc[nH]c(=O)c1C#N", + "O=C(O)c1cn([C@@H]2COC[C@@H]2F)nn1", + "Cc1cc(C(F)F)nn1C(C)C(=O)O", + "Cc1nn(C(F)F)c(C)c1CC(=O)O", + "CCn1nc(C)c(C(=O)O)c1C(F)F", + "NC(N)=NCc1cccc(I)c1", + "Cn1cc(OC2(C(=O)O)CC2)cn1", + "O=C(O)c1cn(C2CCOC2)cn1", + "Cc1nn(C)c(=O)c(C(=O)O)c1C", + "Cc1nc(=O)[nH]c(C)c1CC(=O)O", + "Cc1oc(=O)c(C)c(O)c1C", + "COC(C)c1nc(C)c(C(=O)O)s1", + "Nc1ncn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1", + "CCC(=O)N1CCC(C(=O)O)C1", + "CC(NC(=O)C1CCC1)C(=O)O", + "O=C(O)CNC(=O)C1CCCC1", + "CC(=O)N1CCC(C)(C(=O)O)C1", + "CC(=O)N1CCC(C(=O)O)CC1", + "CC(=O)NC1(C(=O)O)CCCC1", + "CN1CC(C)(C(=O)O)CCC1=O", + "O=C(O)CN1CCCCCC1=O", + "CCC(C(=O)O)N1CCCC1=O", + "O=C(O)CC1CCCCNC1=O", + "CC(C(=O)O)N1CCCCC1=O", + "CC(=O)N1CCCC(C(=O)O)C1", + "CC(C)C1(C(=O)O)CNC(=O)C1", + "CC1(CCC(=O)O)CCC(=O)N1", + "O=C(O)CC1CCCCC(=O)N1", + "CCN1C(=O)CCC1CC(=O)O", + "CC(=O)NC(C)(C(=O)O)C1CC1", + "CC(C)N1CC(C(=O)O)CC1=O", + "CC(CC(=O)O)N1CCCC1=O", + "CC(=O)N1CCCCC1C(=O)O", + "C[C@]12CCCN1S(=O)(=O)[C@H](C(=O)O)C2", + "CCOP(=O)(Cc1csc(N)n1)OCC", + "CN1C2CCC1CC(O)C2", + "CN1[C@@H]2CC[C@H]1CC(O)C2", + "CC1CCC(C(=O)O)NC1C", + "CC1CCC(C)N1CC(=O)O", + "CC(NC1CCCC1)C(=O)O", + "NC1(C(=O)O)CCCCCC1", + "CN1CCCCC1CC(=O)O", + "CC1(C)CCCNC1C(=O)O", + "CC1CCN(CC(=O)O)CC1", + "O=C(O)CNC1CCCCC1", + "CN(C)C1(C(=O)O)CCCC1", + "CC(C)(C)N1CCC1C(=O)O", + "CC1CCC(C(=O)O)C(C)N1", + "CC1CCC(N)(C(=O)O)CC1", + "CC1CCCC(N)(C(=O)O)C1", + "CC1(C)CCNC(C(=O)O)C1", + "CC1CCCCC1(N)C(=O)O", + "NCC1(CC(=O)O)CCCC1", + "CN1CCCC1CCC(=O)O", + "NCC1CCC(C(=O)O)CC1", + "CC(=O)NCCCCCC(=O)O", + "CC(=O)NC(CC(C)C)C(=O)O", + "CC(=O)N[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)CO", + "O=C(O)c1nc2cc(Cl)ccc2s1", + "O=C(O)c1csc2cc(Cl)cnc12", + "O=C(O)c1csc2ncc(Cl)cc12", + "O=C(O)c1cc2c(Cl)cncc2s1", + "O=C(O)c1sc2ncccc2c1Cl", + "Cc1csc2ncc(C(=O)O)c(=O)n12", + "CNc1ccc(C(=O)O)cc1F", + "CC(C(=O)O)c1ncccc1F", + "CNc1ccc(F)cc1C(=O)O", + "O=C(O)CCc1cncc(F)c1", + "Cn1nnnc1Sc1ccc(Sc2nnnn2C)nn1", + "Cc1nn(CCO)c(C(F)(F)F)c1C(=O)O", + "CC(C)(N)c1nc(-c2ccc(Br)o2)no1", + "Clc1ccc(OC[C@H]2CCN2)cn1", + "CCOC(=O)C(C)(C)c1csc(I)n1", + "O=C(O)c1cn(CC(=O)N2CCCC2)nn1", + "Cn1c(=O)c2c(ncn2CCO)n(C)c1=O", + "CNC[C@@H]1OCCc2ccsc21", + "Cc1cc([C@@H]2CCCN2C)on1", + "O=[N+]([O-])c1cncn1CCN1CCOCC1", + "O=C(O)C1CCC(C2CCCO2)O1", + "NS(=O)(=O)c1cnc(NC2CCCC(O)C2)s1", + "NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)O", + "CC(C)(C)O[C@H]1CN[C@H](C(=O)O)C1", + "CC(C)(C)C(=O)NCCCC(=O)O", + "Cn1ncc2ccc(F)c(C(=O)O)c21", + "O=C(O)c1cc2c(cc1Cl)NCC2", + "O=C(O)c1cc(C2CC2)c(Cl)cn1", + "CC(O)(Cn1cc(C(F)(F)F)ccc1=O)C(=O)O", + "NC(=O)Cc1c[nH]c2ccccc12", + "CC1=NN(c2ccccc2)C(=O)C1", + "CNC(=O)c1cc2ccccc2[nH]1", + "Cc1nnc(SCC#CCSc2nnc(C)s2)s1", + "COCCn1cc(-c2cncc(Br)c2)nn1", + "Cc1sc(C)c(C2C=CNC=N2)c1I", + "COC(=O)c1sccc1NC(=O)CSc1nnnn1C", + "Nc1nc(=O)c2nc(Br)n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1", + "NC1CN(c2nc3ccccc3[nH]2)C1", + "OC[C@H]1O[C@@H](n2cnc3c(=S)nc[nH]c32)[C@H](O)[C@@H]1O", + "CC(=O)c1ccc(O)c(CCO)c1", + "CS(=O)(=O)CCC(N)c1nc(-c2ccco2)no1", + "CS(=O)(=O)Nc1nnc(NC(=O)C2CCCC(F)(F)C2)s1", + "CC(C)(C(=O)O)n1ccc(C2CC2)n1", + "Cc1c(C(=O)O)cnn1C1CCCC1", + "CC(C)n1ncc(C(=O)O)c1C1CC1", + "Cc1cc(C(=O)O)nn1C(C)C1CC1", + "O=C(O)CCn1ncc2c1CCCC2", + "O=C(O)C1CCCCC1n1cccn1", + "Cc1cn2c(n1)C(C)CC(C(=O)O)C2", + "O=C(O)c1cnn(C2CCCCC2)c1", + "CC1CCCn2c(CC(=O)O)cnc21", + "CCc1cn2c(n1)CC(C(=O)O)CC2", + "O=C(O)c1cn[nH]c1C1CCCCC1", + "O=C(O)c1cc(C2CCCCC2)[nH]n1", + "O=C(O)Cc1ccn(C2CCCC2)n1", + "O=C(O)c1ccn(C2CCCCC2)n1", + "NC(=O)OC[C@H](N)Cc1ccccc1", + "CN1CCN(c2ccc(C(=O)O)nn2)CC1", + "CN1CCN(c2cnc(C(=O)O)cn2)CC1", + "CC(C)Cn1c(=O)n(C)c(=O)c2[nH]cnc21", + "Cc1cn([C@@H]2O[C@H](CO)[C@@H](N=[N+]=[N-])[C@H]2O)c(=O)nc1N", + "Cc1nnc(NC(=O)N(C)Cc2cnn(C)c2)s1", + "CCC1(C(=O)O)CCN(S(=O)(=O)c2cnc[nH]2)C1", + "C=CCN1CCc2nc(N)sc2CC1", + "NC(=O)C1CCN(C(=O)CSc2nnc(N)s2)CC1", + "Cc1nn(C(C)C)c(C)c1CC(=O)O", + "CCc1c(C(=O)O)cnn1C(C)(C)C", + "Cc1cc(C)n(C(C(=O)O)C(C)C)n1", + "Cc1c(C(=O)O)cnn1C(C)C(C)C", + "Cc1nn(C(C)(C)C)c(C)c1C(=O)O", + "Cc1nn(C(C)CC(=O)O)c(C)c1C", + "CC(C)(C)Cc1cn[nH]c1CC(=O)O", + "Cc1cc(C)n(C(C)C(C)C(=O)O)n1", + "O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21", + "NC1CCCN(C(=O)C2CCC2)C1", + "O=C(O)c1cnn(-c2ncccc2Cl)c1C(F)F", + "Cn1ncc(Cl)c1C(=O)Nc1ccc(Br)cn1", + "Cc1cc(Br)c(O)c2ncccc12", + "O=C(O)CNC(=O)c1ccccc1C(F)(F)F", + "Cc1nn(CC(=O)O)c2nc(C(F)F)ccc12", + "O=C(O)CCc1nc2c(F)cccc2[nH]1", + "CC1SC(N/N=C/c2cccc(Br)c2)=NC1=O", + "C/C(=N\\NC1=NC(=O)CS1)c1ccc(Br)cc1", + "O=C(O)C1CC(=O)N(c2ccccc2Br)C1", + "Cc1n[nH]c(SCC(=O)Nc2ccc(Cl)cn2)nc1=O", + "CCc1nc(C(=O)O)nn1-c1ccccc1F", + "Cc1c(C(=O)O)nnn1Cc1ccc(F)cc1", + "Cn1cc(-c2cccc(C(=O)O)c2)cn1", + "O=C(O)c1ccc2nc(C3CC3)cn2c1", + "O=C(O)c1ccc2nc3n(c2c1)CCC3", + "O=C(O)c1cccn1Cc1cccnc1", + "Cn1nc(-c2ccccc2)cc1C(=O)O", + "CNc1cc(C(=O)O)c2ccccc2n1", + "O=C(O)Cc1cnn(-c2ccccc2)c1", + "Cc1ccccc1-n1cc(C(=O)O)cn1", + "Cc1ccccc1-c1cc(C(=O)O)[nH]n1", + "O=C(O)Cn1ccc(-c2ccccc2)n1", + "Cc1c(C(=O)O)cnn1-c1ccccc1", + "Cc1cc(C(=O)O)ccc1-n1cccn1", + "Cn1cc(-c2ccccc2)nc1C(=O)O", + "Cc1c(-c2ccccc2)n[nH]c1C(=O)O", + "Cc1cc(C(=O)O)nn1-c1ccccc1", + "Cn1ncc(C(=O)O)c1-c1ccccc1", + "Cc1cn(-c2ccccc2)nc1C(=O)O", + "Cc1ccc(-n2ccnc2)c(C(=O)O)c1", + "O=C(O)c1cc(Cc2ccccc2)[nH]n1", + "O=C(O)c1ccc(Cn2ccnc2)cc1", + "Cc1ccn(-c2ccccc2C(=O)O)n1", + "Cc1ccn(-c2ccc(C(=O)O)cc2)n1", + "Cc1nnc2ccc(C(=O)O)cc2c1C", + "O=C(O)c1cccc(Cn2cccn2)c1", + "O=C(O)c1cccn1Cc1ccncc1", + "Cc1nn(-c2ccccc2)cc1C(=O)O", + "O=C(O)Cc1ccn(-c2ccccc2)n1", + "O=C(O)Cc1ccc(-n2cccn2)cc1", + "O=C(O)Cc1cn[nH]c1-c1ccccc1", + "Cc1ccn(-c2cccc(C(=O)O)c2)n1", + "O=C(O)C(c1ccccc1)n1cccn1", + "O=C(O)c1cccn1Cc1ccccn1", + "Cc1cc(-n2ccnc2)ccc1C(=O)O", + "Cc1ccnn1-c1ccc(C(=O)O)cc1", + "O=C(O)Cn1cncc1-c1ccccc1", + "Cc1cnn(-c2ccc(C(=O)O)cc2)c1", + "Cn1nc(C(=O)O)cc1-c1ccccc1", + "Cc1nc2ccc(C(=O)O)cc2nc1C", + "Cc1cccc(Oc2cnc(=O)[nH]c2)c1", + "O=c1c2ccccc2nc2n1CCC2O", + "O=c1c2ccccc2nc2n1CC[C@@H]2O", + "Cc1cc(Sc2nnc(C)s2)nc(Sc2nnc(C)s2)n1", + "COc1cc2ccc(=O)oc2cc1OC", + "Cc1cc(O)cc2c(=O)oc(CO)cc12", + "COc1ccc2ccc(=O)oc2c1OC", + "COc1cc(OC)c2ccc(=O)oc2c1", + "COc1cc(O)c2c(=O)cc(C)oc2c1", + "COc1ccc2c(C)cc(=O)oc2c1O", + "Cc1cc(S(=O)(=O)Nc2nccs2)c(C)cc1Br", + "CCSc1nc(=O)c(-c2cc(Br)ccc2N)n[nH]1", + "Cn1ccnc1SCC(=O)Nc1ccc(Br)cn1", + "Cc1c(Br)c(C(=O)N/N=C/c2ccsc2)nn1C", + "CC(=O)Cn1nc(Br)nc1Sc1ccccc1N", + "C/C(=N\\NC(=O)c1cc(C)[nH]n1)c1ccc(Br)s1", + "OCc1cn(CCOc2c(Cl)cccc2Cl)nn1", + "O=C(O)C1CCCN1c1ncnc2sccc12", + "Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1", + "COc1c(S(=O)(=O)N2CCN=C2C)ccc(Cl)c1Cl", + "NCCNS(=O)(=O)c1ccc(Cl)c2ccncc12", + "O=C(Nc1cccn(CC(F)(F)F)c1=O)NC1CC1", + "O=C(Nc1ccc(C(F)(F)F)nc1)N1CCS(=O)(=O)CC1", + "O=C(O)c1ccccc1OC1CCC1", + "O=C(NCC1COCCO1)c1ncccc1Br", + "CCC1C(=O)NCCN1C(=O)c1ccc(Br)o1", + "NC(=O)C1CCN(C(=O)c2ccc(Br)o2)CC1", + "O=C(CC1CCS(=O)(=O)C1)Nc1ccc(Br)cn1", + "O=C(NCC(=O)N1CCOCC1)c1csc(Br)c1", + "NC(=O)C1CCCN(C(=O)c2cc(C(F)(F)F)[nH]n2)C1", + "O=C1CCC[C@H](C(=O)Nc2cnn(CC(F)(F)F)c2)N1", + "Cc1cc(=O)c(COC(=O)C2CNC(=O)C2)n[nH]1", + "C#Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1N", + "Cn1c(=O)[nH]cc(C(=O)N2CCCC2C(=O)O)c1=O", + "C#C[C@@]1(O)[C@@H](CO)O[C@@H](n2ccc(N)nc2=O)[C@@H]1O", + "N[C@@H](CCC(=O)Nc1ccc([N+](=O)[O-])cc1)C(=O)O", + "CSc1nnc(NC(=O)CSc2nc(C)cc(C)n2)s1", + "Cc1nc(C)c(Br)c(NCCc2ccn[nH]2)n1", + "Cc1nn(C)c(C(=O)NCc2cnn(C)c2)c1Br", + "Cn1nnc(C(O)CNCc2ccc(Br)cc2)n1", + "Cc1nc(CN2CC(Cn3cc(Br)cn3)C2)no1", + "CN(C)C(C)(C(=O)O)c1ccc(F)cc1", + "Cc1[nH]c2ccc(O)cc2c1CCN", + "O=c1cccc2n1C[C@@H]1CNC[C@H]2C1", + "c1cnc2c(c1)COC21CCNCC1", + "CSC1=NCCN1Cc1ccccc1", + "CCCCn1nnc(NC(=S)NC(=O)c2cccs2)n1", + "Cc1c(O)c2c(oc1=O)C(C)(O)C(C)OC2", + "CC(C)(C)/[N+]([O-])=C/c1ccccc1", + "CCN(CC)c1ccc(C=O)cc1", + "CCC[C@@H](O)[C@H](O)c1cc(OC)cc(=O)o1", + "COc1cc(=O)oc(C(C)C(C)O)c1CO", + "CC(C)(C)OC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O", + "CCOCCCNC(=S)NNC(=O)c1nn(C)cc1Cl", + "CC(C)CC1COCCN1C(=O)Nc1cnns1", + "Cc1nnsc1C(=O)N1CCN(CC(C)O)CC1", + "COCC(=O)N1CCN(S(=O)(=O)c2cn(C)cn2)CC1", + "Cc1nn(C)cc1C(C)NS(=O)(=O)N1CCOCC1", + "Cc1nc(S(=O)(=O)N2CCCN(S(C)(=O)=O)CC2)cn1C", + "C[C@@H]1CN[C@@H](C)CN1C(=O)OC(C)(C)C", + "CC1(C)CN(C(=O)OC(C)(C)C)CCN1", + "CC(C)(C)OC(=O)N1CCC(CN)CC1", + "CC(=O)NCCCCNCCCNC(C)=O", + "O=C(O)c1cnc2ccccc2c1C(F)(F)F", + "O=C(O)c1cncc2c(C(F)(F)F)cccc12", + "O=C1c2ncccc2-c2cccnc21", + "O=C(Nc1[nH]c(=O)ncc1I)c1ccccc1", + "CCOC(=O)c1nc2c(C#N)cccn2c1I", + "O=C(O)CSc1nnc(-c2ccc3c(c2)OCO3)o1", + "O=C(O)c1ccoc1S(=O)(=O)c1ccccc1", + "COCc1nc2nccc(-c3ccc(Br)s3)n2n1", + "O=C(O)c1cc2nc(C3CC3)cc(C(F)F)n2n1", + "O=C(O)c1cnn2c(C(F)F)cc(C3CC3)nc12", + "Cc1cc(F)ccc1-n1ccc(C(=O)O)n1", + "Cc1cc(C(=O)O)nn1-c1cccc(F)c1", + "Cc1cc(C(=O)O)nn1-c1ccc(F)cc1", + "Cc1nc2cc(F)cc(C(=O)O)c2nc1C", + "Cc1nn(-c2cccc(F)c2)cc1C(=O)O", + "Cn1cc(-c2ccc(F)c(C(=O)O)c2)cn1", + "Cc1c(C(=O)O)cnn1-c1ccccc1F", + "Cc1cn(-c2ccc(F)cc2)nc1C(=O)O", + "O=C(O)Cc1ccn(-c2ccc(F)cc2)n1", + "Cn1cncc1-c1cc(F)ccc1C(=O)O", + "Cc1nn(-c2ccc(F)cc2)cc1C(=O)O", + "O=C1NCCSc2c1sc1ccc(O)cc21", + "CCOC(=O)c1c[nH]c2c(I)cccc2c1=O", + "O=C(O)c1nc2ccccc2nc1C1CC1", + "O=C(O)c1cccc(Nc2ccncc2)c1", + "O=C(O)c1ccc(Nc2cccnc2)cc1", + "Cc1ccc(-c2ccc(C(=O)O)cc2)nn1", + "Nc1c(C(=O)O)ccnc1-c1ccccc1", + "Nc1ncc(C(=O)O)cc1-c1ccccc1", + "Cc1cc(NC(=O)c2cscn2)ccc1C(=O)O", + "Cc1csc(NC(=O)CSc2nnc(-c3ccco3)o2)n1", + "COc1ccccc1/C=N/NC(=O)c1[nH]ncc1Br", + "O=C(NC1CN(c2cnccn2)C1)c1ccc(Br)o1", + "Cc1nnc(N2CC(Nc3ncc(C(F)(F)F)cc3Cl)C2)s1", + "Clc1ccc(SCCNc2ccc3nnnn3n2)cc1", + "O=C(O)C1CCN(C(=O)c2ccc(C(F)(F)F)cn2)C1", + "COC(=O)Nc1nc(SCc2cccc(C(F)(F)F)c2)n[nH]1", + "COC(=O)c1sccc1NC(=O)CSc1ncccn1", + "COc1nonc1NC(=O)CSc1nc2ccccc2[nH]1", + "CCn1cc(Cl)c(C(=O)Nc2ccsc2C(=O)OC)n1", + "COc1ccc(NC(=O)CSc2nnc(C)o2)cc1Cl", + "CC(C(=O)Nc1cnn(C)c1)n1nc(C(F)(F)F)ccc1=O", + "Cc1cc(NC(=O)C(C)n2nc(C(F)(F)F)ccc2=O)n[nH]1", + "NCCNC(=O)c1ncsc1-c1cccc(F)c1", + "COc1cccc(NC(=O)c2nn(C)cc2I)c1", + "Oc1ccccc1NCc1ccccn1", + "CC1=NCCc2c1[nH]c1cc(O)ccc21", + "COc1ccc(CNC(=O)Nc2ncc([N+](=O)[O-])s2)cc1", + "Cc1ccnc(Nc2nc(-c3cn[nH]c3)c(C)s2)n1", + "COc1cc2ccc(=O)oc2c(OC)c1OC", + "CC1=CC2=C(C=O)C(=O)[C@](C)(O)[C@@H](O)C2=CO1", + "C/C=C/c1cc(O)c(C(=O)C(=O)CC)c(=O)o1", + "O=C(Cc1c(F)cccc1Cl)N1CC(CO)C1", + "CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1", + "CN(C)c1cccc(-n2c(C(F)(F)F)nn(C)c2=S)c1", + "CSc1ncc(C#N)c(N2CCC(C(F)(F)F)CC2)n1", + "FC(F)(F)c1ccnc(NC[C@H]2CC[C@@H](c3ncn[nH]3)O2)n1", + "Cc1cc(C)nc(Nc2ccccc2)n1", + "Cc1c(CNC(=O)c2ccc(C(=O)O)o2)cnn1C", + "O=C(O)C1CC2CCC1N2C(=O)c1ccsc1", + "O=C(NC1(C(=O)O)CC1)c1cc2c(s1)CCC2", + "O=C(O)C1CSC(Cc2ccccc2)C(=O)N1", + "CC(C)[C@@H](C(=O)O)n1sc2ccccc2c1=O", + "CC(=O)N[C@@H](CC(=O)O)c1ccc2c(c1)OCO2", + "NCC1CCCN1C(=O)c1ccc(Br)cc1F", + "Brc1cnn(CC2CN(c3nc(C4CC4)ns3)C2)c1", + "Cc1nc(N2CCC[C@@H](C(=O)O)C2)cc(C(F)(F)F)n1", + "CN(C[C@H](O)CO)C(=O)c1ccc(C(F)F)c(F)c1", + "O=C1CNC[C@@H]2c3ccccc3CCN12", + "CC(=O)NCCc1c[nH]c2ccccc12", + "Cc1cc(S(=O)(=O)NCc2nncn2C)ccc1C(=O)O", + "COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1", + "COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC", + "Cc1nc(CN2CC(Cn3cc(Br)cn3)C2)cs1", + "CCN(CC)c1cc(Cl)nc(Nc2cc(Cl)nc(N)n2)n1", + "Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)NCC1CCCO1", + "Cn1nnnc1SCCCNCc1c(F)cccc1Cl", + "CNS(=O)(=O)CCn1cc(-c2ccc(OC)cc2Cl)nn1", + "O=C(O)c1cn(CC2CCCCN2)cc1C(F)(F)F", + "O=C(NC1CC1)C1CN(Cc2nnc(C(F)(F)F)o2)CCO1", + "CC(=O)Nc1ccc(S(=O)(=O)NCCn2cncn2)cc1", + "O=C(NC1CC1)N1CCC(c2noc(C(F)F)n2)CC1", + "CN(c1ccnc(C(F)(F)F)c1)C1CCNCC1", + "O=C(CC1CC1)NS(=O)(=O)N1CCc2sccc2C1", + "CN(C)C(CNS(=O)(=O)c1cccs1)c1ccco1", + "CNC(=O)C1CCCN1S(=O)(=O)c1c(C)csc1C(=O)O", + "Cc1occc(=O)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O", + "CCCNC(=O)C1CCCN(c2nc(C(F)(F)F)ns2)C1", + "Cc1cnc(C(C)NC(=O)[C@H]2CCCC(=O)N2)s1", + "COc1cnc(NC(=O)NCC2CC=CCC2)s1", + "CCOC(=O)c1sc(NC(=O)NCC2CC2)nc1C", + "CC(=O)Nc1cc(C2CC2)nn1C1CCS(=O)(=O)C1", + "O=C(O)c1cc(CCNC(=O)C2CCSCC2)[nH]n1", + "CC(C)c1ccc(C(=O)N=C(N)N)cc1S(C)(=O)=O", + "NS(=O)(=O)c1ccc(NC(=S)NCC2CCCO2)cc1", + "CC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1ccc(N)nc1=O", + "CCC(C)(C)N=C(NC#N)Nc1cccnc1", + "C[C@@H]1CNCCN1C(=O)Cn1cnc2c(N)ncnc21", + "CCc1cccc(S(=O)(=O)N=S2(=O)CCCC2)c1", + "O=C(O)C1CC=CCC1C(=O)N1CCOCC1", + "CCOC(=O)[C@@](C)(N)Cc1ccc(O)c(O)c1", + "COc1cc(C(NC(C)=O)C(C)C)oc(=O)c1", + "Cc1cc2c(c(=O)[nH]1)OC(C(O)CC(C)C)O2", + "CCCCc1ccc(N=CNO)c(C)c1", + "COCCCNC(=O)c1nc(NC(C)C)ncc1Br", + "CC(C)(C)OC(=O)NCCCNc1ncc(Br)cn1", + "CCOC1(C(=O)N2CC(OC(F)F)C2)CCCC1", + "CCn1cc(S(=O)(=O)N2CCOC(CC(=O)O)C2)nc1C", + "CCOC(=O)c1cn(CC)nc1S(=O)(=O)N1CCOCC1", + "CC(C)[C@@H](CO)NC(=O)[C@H](C)n1cccc1", + "O=C(O)C1CCCN(C(=O)NC2CCCC2)C1", + "CN1CCN(C(=O)[C@@H]2[C@@H](C(=O)O)C2(C)C)CC1", + "O=C(O)C1CCCN1C(=O)NC1CCCCC1", + "C[C@@H](O)CNS(=O)(=O)c1ccc(C(C)(C)C)nc1", + "CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1", + "CN=S(=O)(c1ccc(NS(=O)(=O)CCOC)cc1)N(C)C", + "O=C(O)c1ccnc(Oc2ccc(F)cc2F)c1", + "O=S(=O)(c1cccc(C(F)(F)F)c1)c1ccc(O)cn1", + "Nc1nccc(-c2c[nH]c3ccc(Br)cc23)n1", + "Cn1cc(Br)c(C(=O)Nc2nc3ccccc3s2)n1", + "Cc1nn(-c2cccc(Cl)c2)c(C(F)F)c1C(=O)O", + "Cc1nn(-c2ccccc2Cl)c(C(F)F)c1C(=O)O", + "Cc1nnc2sc(COc3ccccc3Cl)nn2c1=O", + "O=S(=O)(Nc1cccn2ncnc12)c1ccc(Cl)cc1", + "O=S(=O)(Nc1cccn2ncnc12)c1ccccc1Cl", + "Nc1cccnc1S(=O)(=O)c1cccc(C(F)(F)F)c1", + "O=C(O)c1cc(-c2ccc3c(c2)CCO3)on1", + "O=C(O)c1cccc(NC(=O)c2ccco2)c1", + "O=C(Nc1ccccc1C(=O)O)c1ccco1", + "O=C(O)CSc1cccnc1Sc1ccc(Cl)cc1", + "O=c1cc(O)cc(/C=C/c2ccc(O)c(O)c2)o1", + "COc1c2ccoc2c(OC)c2oc(=O)ccc12", + "S=C(NCc1ccncc1)Nc1ccc(Cl)cc1Cl", + "SC(=NCc1cccnc1)Nc1ccc(Cl)c(Cl)c1", + "Cn1c(Nc2ccc(Cl)c(C(F)(F)F)c2)cc(=O)n(C)c1=O", + "O=c1cc(CSCc2cccc(C(F)(F)F)c2)[nH]c(=O)[nH]1", + "Cc1ncsc1-c1nc2ccccc2n1CC(=O)O", + "CN1C(C(=O)Nc2ccccn2)=C(O)c2sccc2S1(=O)=O", + "O=C(NCc1ccccn1)Nc1nnc(-c2ccco2)o1", + "O=C(NC1(C(=O)O)CC1)c1cc2ccccc2o1", + "Cc1ccc(C(=O)O)cc1NC(=O)c1ccco1", + "COc1ccccc1-c1ccc(C(=O)O)c(=O)[nH]1", + "O=C(O)c1c[nH]cc1-c1ccc2c(c1)OCCO2", + "COc1ccccc1-n1cc(C(=O)O)ccc1=O", + "Cc1cccc(C(=O)O)c1NC(=O)c1ccco1", + "Cc1cc2c(=O)n(NC(=O)c3nn(C)cc3Br)c(C)nc2s1", + "COc1ccc(Br)cc1C(=O)NCc1cccs1", + "COc1ccc(Br)c(C(=O)NCc2ccsc2)c1", + "O=C(NCC1(c2ccsc2)CC1)c1ccc(Br)o1", + "COc1ccccc1CNC(=O)c1ccc(Br)o1", + "CCOC(=O)c1c(C)nsc1Nc1cc(Cl)ccc1Cl", + "Cc1nc(SCC(=O)Nc2ccc(Cl)cc2Cl)oc1C", + "O=C(CCCOc1ccc(Cl)cc1Cl)Nc1nccs1", + "COc1c(S(=O)(=O)NCc2cccnc2)ccc(Cl)c1Cl", + "Cn1c(C(F)(F)F)nn(CCNC(=O)c2ccccc2Cl)c1=O", + "Cc1nnc(N2CC(NC(=O)c3cc(F)cc(Cl)c3)C2)s1", + "COc1ccc(Cl)cc1-c1cc(=O)[nH]c(=S)n1CC(N)=O", + "C/C(=N\\NC1=NC(=O)C(CC(=O)O)S1)c1ccc(Cl)cc1", + "O=C(CSCc1cc(=O)[nH]c(=O)[nH]1)Nc1ccc(Cl)cc1", + "O=C(O)c1nc(-c2ccccc2)n2c1COCC2", + "N#Cc1cccc(CN2C(=O)CCC2C(=O)O)c1", + "Cc1cc(C(=O)NCC(=O)O)nc2ccccc12", + "O=C(Cn1cnnn1)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nncs3)CS[C@H]12", + "CC(=O)N(Cc1cc(F)ccc1Br)c1cnn(C)c1", + "SC(=NCCc1ccccn1)Nc1ccc(Br)cn1", + "Cc1cc(NC(=O)COc2ccc(Cl)cc2Cl)n(C)n1", + "O=C(NCc1cccs1)N1CCc2sc(Cl)cc2C1", + "CCc1c(C(=O)N/N=C/c2ccc(Cl)s2)csc1C", + "O=C(CN1CCN(c2ccc(F)cc2)C1=O)NCC(F)(F)F", + "CO/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1csc(N)n1", + "CNc1nc(-c2cccc(-c3csc(NC)n3)n2)cs1", + "CSc1cccc2sc(N3CC(n4nccn4)C3)nc12", + "Brc1cnc(N2CCC(c3ccsc3)CC2)nc1", + "O=C(c1nc2ncc(Br)cn2n1)N1CCOCC12CCOC2", + "Cc1cnn(C)c1S(=O)(=O)NC(C)c1cc(F)c(Cl)cc1Cl", + "Cc1n[nH]c(C)c1S(=O)(=O)N1CCOc2ccc(Cl)cc21", + "Cc1nnc2c(N3CC(Cn4cc(Cl)cn4)C3)nccn12", + "CN(Cc1ncnn1CC(F)F)S(=O)(=O)c1ccc(C(=O)O)cc1", + "Nc1cc2c(cc1N)C1CC2CN(C(=O)C(F)(F)F)C1", + "O=C1OCCN1C1CCN(c2cccc(C(F)(F)F)n2)C1", + "O=C(O)C1CN(Cc2ccccc2)CC1C(F)(F)F", + "O=C(c1cn[nH]n1)N1CCN(c2ccc(F)cc2)CC1", + "CC1=NNC(=O)C(CC(=O)Nc2ccc(I)cc2)C1", + "CO[C@H](C)C(=O)Nc1nc2cc3c(cc2s1)OCCO3", + "Cc1sc(-c2ccco2)nc1C(=O)N(C)C(C)C(=O)O", + "COc1ccc(O)c(C(=O)N2CCn3cnnc3C2)c1", + "NC(=O)CCC(Nc1ncnc2ccccc12)C(=O)O", + "COC(=O)c1ccc(S(=O)(=O)N2CC(n3ccnn3)C2)cc1", + "O=S(=O)(c1ccc2c(c1)OCCO2)N1CC(n2ccnn2)C1", + "Cc1ccc(Cl)cc1S(=O)(=O)N1CCC(n2ccnn2)C1", + "O=S(=O)(c1cccc(C(F)F)c1)N1CCN(c2ncn[nH]2)CC1", + "Cc1scc(C(=O)NS(=O)(=O)c2cnc3n2CCC3)c1C", + "CS(=O)(=O)CCNC(=O)Nc1cc(-c2ccccc2)ns1", + "Cn1ccnc1S(=O)(=O)C1CN(C(=O)Cc2ccsc2)C1", + "Cc1c(S(=O)(=O)N2CCc3sccc3C2C(=O)O)cnn1C", + "CCS(=O)(=O)c1nnc(NC(=O)Cc2ccc(OC)cc2)s1", + "O=C(O)[C@H]1CCCN1C(=O)C1SCCc2sccc21", + "CCNc1nc(NCC)nc(Nc2ccc(Cl)c(Cl)c2)n1", + "O=C(NCC1CCN(CC(F)(F)F)C1)Nc1cncc(Cl)c1", + "COc1ccc(NS(=O)(=O)c2cn(C(C)C)cn2)cc1Cl", + "Cn1nccc1C1(O)CCN(c2ncncc2Cl)CC1", + "CCC(C(=O)O)N(C)C(=O)c1ccc(C)cc1Cl", + "CC(C)(C)C(=O)NCc1ccc(Cl)c(C(=O)O)c1", + "CC(C)CC(NC(=O)c1ccccc1Cl)C(=O)O", + "CCOc1cc(C(=S)N2CCOCC2)cc(Cl)c1O", + "CS(=O)(=O)C1CCN(C(=O)Cc2ccccc2Cl)C1", + "COc1ccc(S(=O)(=O)NC(=O)C2CCC(F)(F)CC2)cn1", + "Cn1c(=O)c2[nH]c(CN3CCC(O)(C(F)(F)F)C3)nc2n(C)c1=O", + "CN1c2ccc(F)cc2N(CC(=O)N2CCOCC2)S1(=O)=O", + "CCC(C)N(CC(=O)O)C(=O)c1ccc(F)cc1", + "Cc1cc(F)ccc1C(=O)NCC(C)(C)C(=O)O", + "CCC1CN(C(=O)c2ccc(O)cc2F)CCO1", + "O=C(COc1ccc(F)cc1)N1CCCC1CO", + "CC(C)[C@H](NC(=O)Nc1ccccc1C(=O)O)C(=O)O", + "Cc1occc1-c1nn2c(CSC(C)(C)C)nnc2s1", + "CCc1cccc(C)c1NC(=O)CSc1nnc(N)s1", + "CC(C)(C)c1csc(NC(=O)CSc2ncccn2)n1", + "CCOC(=O)c1cn2cc(Br)nc(NC(C)CC)c2n1", + "CCOc1cc(CNc2ncn[nH]2)cc(Br)c1OCC", + "NCC1CCN(CC(=O)Nc2cc(Cl)ccc2Cl)C1", + "O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1", + "COc1cc(Cl)ccc1C(=O)NC1CCNCC1", + "CN1CCN(C(C(=O)O)c2cccc(Cl)c2)CC1", + "O=C(NCCN1CCOCC1)c1ccc(Cl)cc1", + "Cc1nn(C)c2nc(N3CCC(O)CC3)cc(Cl)c12", + "CC(C)Cc1sc(Cl)nc1C(=O)NCCc1cnc[nH]1", + "COc1ccc(C)nc1NC(=O)N1CC[C@@H](OC(F)F)C1", + "Cc1csc(C(=O)NCC2(O)CCC(F)(F)CC2)c1", + "CCn1cc(S(=O)(=O)NC(CC(=O)O)c2ccsc2)nc1C", + "Cn1ccnc1S(=O)(=O)N1CC2CN(c3nccs3)CC2C1", + "Cc1nc2ccc(NC(=O)N3C[C@@H](O)C[C@H]3CO)cn2n1", + "CCC(CC)(CNC(=O)c1nc2ncccn2n1)C(=O)O", + "Cc1noc(C)c1NC(=O)Cn1nc2n(c1=O)CCCC2", + "Cn1nnnc1-c1cccc(S(=O)(=O)N2CCC(CO)C2)c1", + "CCOc1ccc2nc(NC(N)=NS(C)(=O)=O)nc(C)c2c1", + "C[C@H]1[C@H](NC(=O)/C(=N\\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O", + "O=S(=O)(c1ccccc1)C1CCN(S(=O)(=O)C2CC2)C1", + "N[C@@H]1c2ccccc2CC12CCNCC2", + "c1ccc(CN2CC3(CCCN3)C2)cc1", + "COc1cncc(S(=O)(=O)NCC2(C(=O)O)CCOCC2)c1", + "COC(C)(C(=O)O)C(=O)NCc1ccccc1NS(C)(=O)=O", + "COc1ccc(S(=O)(=O)NC(C)(C)CC(=O)O)cc1C(N)=O", + "Cc1cc(=O)c(OCC(=O)N2CCN(S(C)(=O)=O)CC2)co1", + "N#Cc1ccc(N2CCC(CCN)CC2)cn1", + "Cc1cc(S(N)(=O)=O)sc1C(=O)NCCCn1ccnc1C", + "COc1cc(S(=O)(=O)NC2CCCNC2)c(OC)cc1Br", + "Cc1nn(C)c(C(=O)NNC(=S)NC2CCCCC2)c1Cl", + "Cc1[nH]ccc1C(=O)N1CCCC(S(C)(=O)=O)CC1", + "CCCNC(C)C(=O)Nc1c(C)csc1C(=O)OC", + "CC(C)[C@H](N)C(=O)OCCOCn1cnc2c(=O)nc(N)[nH]c21", + "C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)O", + "CSCC(C)(O)CNc1ccc(S(=O)(=O)NCC2CC2)nn1", + "Cc1nc(C)c(C(C)N(C)S(=O)(=O)N2CCCCC2)s1", + "CCC1CN(C)CCCN1S(=O)(=O)c1nc(C)c(C)s1", + "CCCCS(=O)(=O)N1CCC(c2nnc(CC)s2)CC1", + "Cc1nnc(N2C[C@@H](C)N(CCO)[C@@H](C)C2)nc1C", + "CC(CN(C)C(=O)C1CCCC1(C)C)c1nn[nH]n1", + "NCCn1cc(C(=O)NCCC2CCCCC2)nn1", + "CCCCCCNc1nc(Cl)nc(NC(C)(C)CO)n1", + "CC(C)CC(C)(CN)NS(=O)(=O)c1cn(C)c(=O)n(C)c1=O", + "Cc1onc(N)c1S(=O)(=O)N1CCN(CC(C)(C)O)C(C)C1", + "CCNC(=O)C1CC(C)CCC1C(C)C", + "O=C(Nc1ncc(Cl)cc1Cl)c1ccc2c(c1)OCO2", + "Clc1cccc(Cl)c1CSc1nnc(-c2cnccn2)s1", + "O=C1c2ccccc2C(=O)N1CSc1ccc(Cl)nn1", + "O=C(Nc1nc2c(Cl)cccc2s1)c1ccc[nH]c1=O", + "O=c1c2cc(O)c(O)cc2oc2cc(O)cc(O)c12", + "COC(=O)c1nccnc1NC(=O)c1cc(Cl)ccc1F", + "O=C(O)c1cn(C2CC2)c2cc(Cl)c(F)cc2c1=O", + "CNc1ncc(-c2nnnn2-c2ccc(F)cc2)c(C(F)(F)F)n1", + "NC(=O)Cn1cnc2c(-c3ccc(F)cc3)nsc2c1=O", + "O=c1c2ccccc2[se]n1-c1ccccc1", + "O=C(O)c1ccccc1Nc1cc(Cl)ccc1C(=O)O", + "Cc1oncc1-c1nn2c(Cc3ccccc3F)nnc2s1", + "O=C(Nc1ccc(Br)cn1)c1ccc2c(c1)OCCO2", + "O=C(CSc1ccccn1)N/N=C/c1ccc(Cl)c(Cl)c1", + "Cc1ccnc(NC(=S)NC(=O)c2cc(I)ccc2Cl)c1", + "FC(F)[C@@H]1Oc2ccccc2C[C@H]1c1nc(-c2ncn[nH]2)no1", + "O=C(c1cncc(F)c1)N1CCN(c2ncc(F)cn2)C(=O)C1", + "FC(F)(F)c1cccc(CNc2cc(-n3cncn3)ncn2)c1", + "COc1ccc(Nc2nc(-c3ccoc3)cs2)cc1F", + "Cc1cccc(C#Cc2ccccc2)n1", + "O=C(CSc1ccc2ccccc2c1)Nc1nncs1", + "Cc1sc2nc3n(c(=O)c2c1C)N=C(c1cccs1)CS3", + "COc1ccc(-c2nnc3sc(-c4cnoc4C)nn23)cc1", + "O=C(CSc1nnc(-c2cccnc2)o1)Nc1ccccn1", + "COc1cc(-c2nc3ccccc3s2)ccc1O", + "O=C1CCC(c2noc(-c3cc(Br)cc4[nH]c(=O)[nH]c34)n2)CN1", + "S=c1nc(-c2ccc(Br)cc2)oc2c1CCCC2", + "O=C(NC1CN(c2cnccn2)C1)c1cc(F)cc(Cl)c1", + "Cc1cc(C(=O)N2CCc3cc(F)ccc32)ncn1", + "Cn1nccc1-c1ccc(F)cc1OCc1ccon1", + "CCCc1nc(-c2nc3cccc(F)c3c(=O)[nH]2)co1", + "CC1CCc2cc(F)cc3c(=O)c(C(=O)O)cn1c23", + "Nc1ccc(/C=C/c2cccc(C(=O)O)n2)cc1", + "CC(C)c1nc2c([nH]1)C(=O)C(=O)c1ccccc1-2", + "O=C(O)CCc1nccc2c1[nH]c1ccccc12", + "Cc1cc(=O)oc2c(C)c(OCc3n[nH]c(=S)o3)ccc12", + "CCOC(=O)c1cnc2sc3cc(OC)ccc3n2c1=O", + "S=c1[nH]cc(-c2ccccc2)n1Cc1ccco1", + "Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1", + "COc1ccc(C(=O)CSc2ncnc3nc[nH]c23)cc1", + "N#Cc1cccc(NC(=O)OCCSc2ncccn2)c1", + "Cc1cc(=O)nc(SCC(=O)Nc2ccccc2C#N)[nH]1", + "O=c1[nH]c2ccccc2c(=O)n1CCSc1ncccn1", + "O=S(=O)(Nc1ccccn1)c1ccc(-n2cccn2)cc1", + "Nc1nc(-c2ccccc2)nn1S(=O)(=O)c1ccccc1", + "Cc1oc(C(=O)O)cc1S(=O)(=O)Nc1ccccc1-n1ccnn1", + "Cc1ccc2[nH]c(N)nc(=O)c2c1Sc1ccncc1", + "O=c1c2sc(Nc3ccccc3)nc2nc2n1CCCS2", + "CC(C)c1nc2c(NC(=O)c3ccc(Br)o3)cccn2n1", + "CCn1ncn2cc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2c1=O", + "CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(Cl)c1", + "O=C(Nc1ccccc1C(F)(F)F)N1CCn2cncc2C1", + "O=C(Nc1ccccc1C(F)(F)F)N1CCc2nc[nH]c2C1", + "O=C(c1ccc(C(F)(F)F)nc1)N1CC(Cn2ccnc2)C1", + "O=C(NC1CCCn2ncnc21)c1ccccc1OC(F)(F)F", + "COc1cc(CNC(=O)c2cc(C(F)(F)F)nc(C)n2)ccn1", + "O=C(c1ccoc1)N1CCN(c2ccc(C(F)(F)F)nn2)CC1", + "COc1ccnc(N2CC(Oc3ccnc(C(F)(F)F)c3)C2)n1", + "O=C(NCCn1nc(C(F)(F)F)ccc1=O)Nc1ccccc1", + "Cc1nnc2n1CCN(C(=O)c1ccc(OC(F)(F)F)cc1)C2", + "Cc1ccc(NC(=O)C(C)n2nc(C(F)(F)F)ccc2=O)nc1", + "CC(C(=O)NCc1ccncc1)n1nc(C(F)(F)F)ccc1=O", + "O=C(Cc1cccnc1)NCCn1nc(C(F)(F)F)ccc1=O", + "Cn1ccnc(N2CC(Oc3ccnc(C(F)(F)F)c3)C2)c1=O", + "Cc1nc2c(NS(=O)(=O)c3ccc(F)c(C)c3)cccn2n1", + "Cc1csc(C(=O)N2CCN(c3ncc(F)cn3)C(=O)C2)c1", + "Cc1cc(NC(=O)CN(C)c2nc3c(F)cccc3s2)no1", + "Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1", + "COc1cc(Cl)ccc1C(=O)N1CCc2nc[nH]c2C1", + "O=C(NCc1ccc(Cl)cc1)c1cn2c(n1)COCC2", + "O=C(NCC1CC1)c1cc(-c2ccn[nH]2)ccc1F", + "O=C(Nc1ccccc1F)c1cn2c(n1)CCCC2", + "CN1CCc2nc(NC(=O)c3cccc(F)c3)sc2C1", + "O=C(c1cccc(Nc2ncccn2)c1)N1CC(O)C1", + "O=C(NO)c1cnc(NC2(c3ccccc3)CC2)nc1", + "Cn1cnc2c1c(=O)n(Cc1ccccc1)c(=O)n2C", + "O=C(O)C1c2ccccc2OCCN1C(=O)Cn1nccn1", + "O=C(O)CC[C@H](NC(=O)Cn1nnc2ccccc2c1=O)C(=O)O", + "CCOC(=O)C1C2NC(=S)N[C@]1(C)Oc1ccc(Br)cc12", + "Cc1c(C(=O)N2CCNCC2)oc2c(Cl)cccc12", + "Cc1noc(C)c1CNC(=O)Cc1cccc(Cl)c1", + "Cn1cc(Cl)cc1C(=O)Nc1ccc(CCO)cc1", + "Cc1cc(N2CC(Cn3cc(Cl)cn3)C2)n2nccc2n1", + "Cn1ccc2c(N3CC(Cn4cc(Cl)cn4)C3)ncnc21", + "CC(=O)N1CCC(C(=O)c2ccc(F)cc2F)CC1", + "Cc1ccc(C(F)(F)F)cc1NC(=O)N1CCC(C(=O)O)C1", + "CC1(C)C(C(F)(F)F)CCN1C(=O)c1ccnc(C(=O)O)c1", + "O=C(O)CC1C(=O)NCCN1Cc1ccccc1C(F)(F)F", + "O=C(O)CC1C(=O)NCCN1Cc1cccc(C(F)(F)F)c1", + "Cn1cnnc1S(=O)(=O)C1CN(C(=O)Cc2ccc(F)cc2)C1", + "CCOCCn1cc(-c2cnc3ccccc3n2)nn1", + "Cc1nc(NC(=O)C(C)(C)C#N)nn1-c1ccccc1", + "COCCNC(=O)c1nnn2c1c(=O)[nH]c1cc(C)ccc12", + "COc1ccc(OC2CCN(C(=O)c3cnccn3)C2)nn1", + "O=C(Cn1ncccc1=O)N1CCC(Oc2cnccn2)C1", + "COC(=O)C1=C(C)Nc2nnnn2C1c1cccc(OC)c1", + "CS(=O)(=O)N1CCN(c2ccc3cc(Cl)ccc3n2)CC1", + "O=C(Nc1cccc(Cl)c1)C1C2CCCCC21", + "O=C(NCCC(=O)N1CCOCC1)c1c(F)ccc(O)c1F", + "O=C(CC(C(=O)O)N1CCOCC1)Nc1ccc(F)cc1F", + "Cn1cc(-c2ccc(CCNC(=O)CCC(F)(F)F)s2)cn1", + "O=C(NC1CCN(CC(F)(F)F)CC1)c1cnn2ccncc12", + "Cn1cc(NC(=O)c2ccnn2C2CCCC2)c(C(F)(F)F)n1", + "Cc1cc(C(F)(F)F)nc(N2CCN(Cc3cocn3)CC2)n1", + "Cc1oncc1CN1CCN(c2nccc(C(F)(F)F)n2)CC1", + "Cc1cc(C)n(CCNC(=O)c2cc(C(F)(F)F)nc(C)n2)n1", + "Cn1ccnc(N2CCC(Oc3ncc(F)cn3)CC2)c1=O", + "Cc1ncsc1C(=O)N1CCN(c2ncnc(C)c2F)CC1", + "Cc1nn(C)cc1CNC(=O)COc1ccc(I)cc1", + "CC(=O)CSc1nc(SCC(C)=O)c2c(C)c(C)sc2n1", + "COc1ccc(C2CCN(C(=O)c3cn[nH]n3)C2)cc1", + "O=C(NOCc1cccnc1)C1CCCc2cn[nH]c21", + "Cn1cc(CN2Cc3ccccc3CC2C(=O)O)nn1", + "CNC(=O)c1ccc(C)c(NC(=O)c2ccnn2C)c1", + "CC(C(=O)N1CCCc2cccc(O)c21)n1cncn1", + "CC1CN(c2nc(-c3ccccc3)no2)CC(=O)N1C", + "Cc1ccc(-c2nnco2)cc1NC(=O)N1CCCC1", + "CC(=O)N1CCN(C(=O)c2ccc(C#N)c(C)n2)CC1", + "O=C(NCCc1n[nH]c(=O)[nH]1)[C@@H]1C[C@H]1c1ccccc1", + "Cc1nnc(-c2ccc(NC(=O)N3CCCC3)cc2)o1", + "CCc1cccnc1-c1noc(C2CN(C(C)=O)C2)n1", + "O=C(NC(Cc1ccccc1)c1n[nH]c(=O)[nH]1)C1CC1", + "CC(=O)NC1CCN(C(=O)c2ccc3nc[nH]c3c2)C1", + "CO[C@@H]1CCN(C(=O)c2cccc(-n3ccnn3)c2)C1", + "COC(C(=O)Nc1cn(-c2ccccc2)nn1)C1CC1", + "Cc1noc(C(C)Nc2ccc3c(c2)C(=O)NCC3)n1", + "O=C(c1ccc[nH]c1=O)N1CCCC(c2ccn[nH]2)C1", + "CCOC(=O)c1ccc(Nc2nc(C)cc(N)n2)cc1", + "COC(=O)C1CCc2nnc(CNC(=O)c3ccco3)n2C1", + "Cc1cc(=O)c(OCC(=O)NCCNc2ncccn2)co1", + "Cn1c(=O)[nH]c2c(C(=O)N3CCC4(CC3)OCCO4)snc2c1=O", + "O=C(N[C@H]1CN2CCC1CC2)c1ccc(Cl)cc1", + "NS(=O)(=O)c1ccc(N2CCCC(OCC(F)(F)F)C2)c(C(=O)O)c1", + "CNC(=O)C1CCS(=O)(=O)C12CN(C(=O)c1n[nH]c(C(F)(F)F)c1C)C2", + "CCC1C(=O)NCCN1S(=O)(=O)c1ccc2nc(C)sc2c1", + "Cn1cc(C(=O)N2CCC(S(C)(=O)=O)C2)c(-c2cccs2)n1", + "Cc1cc(C)nc(OC2CCN(S(=O)(=O)c3cccs3)C2)n1", + "Cc1ccc(OC2CCCN(S(=O)(=O)c3cccs3)C2)nn1", + "Cc1ccc(S(=O)(=O)N2CCCC(Oc3ncccn3)C2)s1", + "CC(C)(C)n1nc2c(c1NC(=O)c1cccs1)CS(=O)(=O)C2", + "Cn1ccnc1S(=O)(=O)C1CCN(C(=O)c2ccsc2)CC1", + "NCC(=O)N1C[C@H](NC(=O)c2ccccc2)C[C@H]1C(=O)O", + "NC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1", + "CCC(=O)NC(C)C(=O)Nc1cccc(-c2n[nH]c(=O)[nH]2)c1", + "CCn1cc(C(=O)O)c(=O)c2cnc(N3CCNCC3)nc21", + "COc1nn(C)cc1C(=O)NCC(=O)NCc1cccnc1", + "COc1nc(OC)nc(N2CC(COc3cccnc3)C2)n1", + "Cc1cn2c3c(=O)[nH]c(=O)n(C)c3nc2n1CC1CCCO1", + "CC(=O)Cn1c(C)c(C)n2c3c(=O)n(C)c(=O)n(C)c3nc12", + "COc1nn(C)cc1C(=O)N1CCC(Oc2cccnn2)C1", + "c1csc(-c2nn3c(CN4CCCCCC4)nnc3s2)c1", + "CCN(C[C@@H](C)O)C(=O)c1ccc2sccc2c1", + "CS(=O)(=O)c1ccc(CNC(=O)C2(C(=O)O)CC=CCC2)s1", + "CCCCN(CC)c1ncnc2ccc(Br)cc12", + "CC1(C)COC(C(C)(C)c2ccc(Br)cc2)=N1", + "COc1cc(C(=O)NC2CCCC2)cc(OC)c1Br", + "COc1ccc(Br)c(C(=O)NCC2(O)CCCC2)c1", + "CCCOc1ccc(Br)cc1C(=O)N1CCOCC1", + "O=C(CSC1CCCC1)N1CCc2sc(Cl)cc2C1", + "CCS(=O)(=O)CC(=O)N1CCCC1c1cccc(F)c1", + "Cc1csc(C(C)NC(=O)c2occc2C(C)C)n1", + "O=C(NS(=O)(=O)Cc1cccnc1)C1CCC2CC2C1", + "CS(=O)(=O)C1CCN(C(=O)c2ccnc(C3CC3)c2)C1", + "Cc1ccc(S(=O)(=O)Cc2noc(C(C)C)n2)cc1C", + "Cc1ccc(S(=O)(=O)Nc2cc(C(C)C)on2)c(C)c1", + "CC1CC1C(=O)Nc1ccc(C(=O)N=S(C)(C)=O)cc1", + "Cc1cc(NC2CN(c3nnc(C)s3)C2)nc(C2CC2)n1", + "Cc1ccnc(N2CCN(c3nnc(C4CC4)s3)CC2)n1", + "CN1CCN(C)C(CNC(=O)c2c(O)cc(Cl)cc2Cl)C1", + "C[C@H](O)CN1CCN(C(=O)Nc2cc(F)cc(Cl)c2)CC1", + "CCC1(O)CCN(C(=O)NCc2cccc(Cl)c2)C1", + "Cc1ccc(C(=O)NCC2CN(C)CCO2)cc1Cl", + "O=C(NCCCN1CCOCC1)c1ccc(Cl)cc1", + "CC(C)(C)OC(=O)N1CCc2cc(N)c(Cl)cc2C1", + "CN(Cc1ccc(Cl)cc1)C(=O)CC1(C)CCS(=O)(=O)N1", + "O=S(=O)(NC1CN(C2CCOCC2)C1)c1ccccc1Cl", + "CC(=O)OC(C)(C)C(=O)Nc1ccc2c(c1)N(C)S(=O)(=O)N2C", + "Cc1cc(=O)[nH]c(N[C@@H]2CC(Cn3cccn3)C[C@H]2O)n1", + "COc1ccc(Cn2nnnc2N2CCCOCC2)cc1", + "COc1cc(C)nc(N2CC(OC)(c3ccnn3C)C2)n1", + "Cc1cc(C(=O)N2CCC(c3nc(C)no3)CC2)n(C)n1", + "C[C@@H]1COCCN1Cc1cn(-c2ccnc(CO)c2)nn1", + "Cn1cnc(C(=O)NCC2(c3cnn(C)c3)CCCO2)c1", + "COc1ccccc1Cn1cc(CNC(=O)N(C)C)nn1", + "COCCc1nc(-c2cnc(C3CCCC3)nc2N)no1", + "Cc1noc(C(C)NC(=O)c2c3c(nn2C)CCCC3)n1", + "COC(=O)C1CCc2nnc(Cn3nc(C)cc3C)n2C1", + "CC(C)(O)C(C)(C)NC(=O)c1ccc(-n2cncn2)nc1", + "COCCN1CCN(c2nccc3c(=O)[nH]cnc23)CC1", + "OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCOC4)ncnc32)[C@H](O)[C@@H]1O", + "COc1cc(OC)cc(C(C(=O)O)N2CCOCC2)c1", + "Cc1cc(C(=O)NCC2(C(=O)O)CCOCC2)c(C)o1", + "Cc1nc(N2CCN(CC3CC3)CC2)ccc1Br", + "CN(c1ncc(Cl)cn1)C1CCN(Cc2ncnn2C)CC1", + "O=C(NCCCCc1ccc(Cl)s1)C(O)C1(O)CCC1", + "Cc1noc(C(F)(F)F)c1C(=O)NCC(C)(C)N1CCOCC1", + "CC(C)N1CCC(NC(=O)c2ccc(F)cn2)CC1", + "NCCC1CCN(C(=O)Nc2cccc(F)c2)CC1", + "CCCCNC(=S)Nc1sc2c(c1C(=O)OC)CCC2", + "COc1cc(C)cc(CNC(=O)N2CCOCC2)c1", + "COC(=O)c1cccc(N(C)CC2CCCC2O)n1", + "Cc1cc(=O)c(C(=O)NC(C)(C)CO)cn1C1CC1", + "CNC(=O)CC1CCN(C(=O)Cc2ccoc2)CC1", + "CC(C)C1CN(C(=O)c2ncccc2O)CCCO1", + "CC(C)c1cc(C(=O)NC2(C)CCOC2)cc(=O)[nH]1", + "O=C(CCCCCCC(=O)Nc1ccccc1)NO", + "CC(C)[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O", + "CC(C)C(N)C(=O)NC(Cc1ccccc1)C(=O)O", + "CC(C)(C)OC(=O)N1CCc2nc(CO)ccc2C1", + "COc1cc(/C=C/C(=O)NCCCCN)ccc1O", + "CCNc1cc(C)nc(N2CCN(c3nccs3)CC2)n1", + "CC(C)(C)c1nnc(N2CCN(c3ncccn3)CC2)s1", + "CC(C)Cc1cc(-c2nn3c(CC(C)C)nnc3s2)n[nH]1", + "CC(C)Cc1cc(-c2nn3c(C(C)(C)C)nnc3s2)n[nH]1", + "CCCNC(=O)C1CCCN(C(=O)c2csnc2C)C1", + "CC(CNC(=O)N1CCC2(CCO2)CC1)c1nccs1", + "O=C(N1CCN(Cc2cscn2)CC1)C1(O)CCCC1", + "CC(C)c1ncc(C(=O)N[C@@H](C)C(=O)N2CCCC2)s1", + "Cc1nn(C)c(=O)c(C(=O)N2CC(C)SC(C)C2)c1C", + "CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1", + "CC(C)c1cc(C(=O)NNC(=S)NCC2CCCO2)cs1", + "Cc1cn2c(S(=O)(=O)N3CCCCC3)c(C(C)C)nc2s1", + "CCc1c(C(=O)NNC(=S)NCC2CCCO2)csc1C", + "CCN(C)C(=O)NCCc1ccc(OC)c(OC)c1", + "Cc1occc1C(=O)NCCN1CCOC(C)(C)C1", + "CC1CC(C)C(C(=O)N2CCC3(CNC(=O)C3)C2)O1", + "O=C(O)C1C2CCC(C2)N1C(=O)NC1CCCCC1", + "CC(=O)Nc1ccc(OCC(O)CNC(C)C)cc1", + "CC(C)NC[C@@H](O)COc1ccc(CC(N)=O)cc1", + "CC(C)NCC(O)COc1ccc(CC(N)=O)cc1", + "COc1ccc(CN2CCNCC2)c(OC)c1OC", + "COc1ccccc1[C@H](CN)NC(=O)OC(C)(C)C", + "CSC1=NC2(CCCCC2)C2=C(CCCC2)N1", + "CCN(CC)CCNS(=O)(=O)c1c(C)c(C)cc2nsnc12", + "CC(C)Sc1nnc(CCCCc2nnc(SC(C)C)o2)o1", + "C[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)O", + "CN1CCN(CCNC(=O)c2cc(Cl)c[nH]2)CC1(C)C", + "CCCCCCNC(N)=NCc1ccccc1", + "Cc1nc(C)c(CN2CCCC(NS(=O)(=O)C3CC3)C2)s1", + "Cn1c(N2CC[C@@H](NS(=O)(=O)N3CCCC3)C2)cc(=O)n(C)c1=O", + "CCC(C(=O)O)N(C)C(=O)CC1CC2CCC1C2", + "CC1CC(C)N(C(=O)C2CCC(C(=O)O)CC2)C1", + "O=C(O)C1CCC(NC(=O)C2CCCCCC2)C1", + "CC1(C)C(C(=O)N2CCC(C(=O)O)CC2)C1(C)C", + "Cn1nncc1S(=O)(=O)N1CCCC(CNC(=O)C(C)(C)C)C1", + "CN1CCN(S(=O)(=O)N[C@@H]2CC(Cn3cccn3)C[C@H]2O)CC1", + "CCn1nc(C)c(NC(=O)N2CCCN(S(C)(=O)=O)CC2)c1C", + "Cc1c(C(C)NC(=O)NC2CCN(S(C)(=O)=O)CC2)cnn1C", + "CCOC(=O)C1CCN(C(=O)COC(C)CC)CC1", + "CCCCCCCC(=O)C(C)NC(=O)CCC(=O)O", + "CC(C)(C)OC(=O)NCC1(CC(=O)O)CCCCC1", + "CC(C)(NS(C)(=O)=O)C(=O)N1CCC2(CCCC2)CC1", + "CC1(C)C(C(=O)NCC2CCN(S(C)(=O)=O)C2)C1(C)C", + "CC1CC(C)CN(C(=O)C2CCCN(S(C)(=O)=O)C2)C1", + "O=S(=O)(NC1CCN(CC2CCOCC2)CC1)C1CC1", + "CCCS(=O)(=O)N1CCN(C(=O)CC(C)(C)CC(=O)O)CC1", + "CC1(C)CCN(S(=O)(=O)N2CCOC(C)(C)C2)C(C(=O)O)C1", + "NCCNC(=O)NCC1(N)C2CC3CC(C2)CC1C3", + "CC(N(C)Cc1nnc2n1CCCCC2)C(C)(C)O", + "CNC(=O)C1CN(S(=O)(=O)CC(C(C)C)C(C)C)CCO1", + "CC(O)CN(CCN(CC(C)O)CC(C)O)CC(C)O", + "COC(=O)c1cc(C(F)(F)F)nc(SCc2cccs2)c1C#N", + "O=C(OCc1nc2ccccc2s1)c1cccc(Br)c1", + "Clc1cccc(Nc2nccc(-c3ccnc(Cl)c3)n2)c1", + "Cc1cncc(C(=O)Nc2nc(-c3ccc(F)cc3F)cs2)n1", + "Cn1cc(NC(=O)c2ccc3ncccc3c2)c(C(F)(F)F)n1", + "Cc1nc2c(NC(=O)c3cccc(C(F)(F)F)c3)cccn2n1", + "N#Cc1ncccc1N1CC(Oc2ccnc(C(F)(F)F)c2)C1", + "Cn1/c(=N/N=C/c2ccc(Br)cc2)sc2ccccc21", + "CC(Cc1nc2c(cnn2-c2ccccc2Cl)c(=O)[nH]1)C(F)(F)F", + "C[C@H](Cc1nc2c(cnn2-c2ccccc2Cl)c(=O)[nH]1)C(F)(F)F", + "C[C@@H](Cc1nc2c(cnn2-c2ccccc2Cl)c(=O)[nH]1)C(F)(F)F", + "O=C(Nc1cnc(-c2ccc(Cl)s2)nc1)N1CC2CC2(C(F)(F)F)C1", + "O=C(CSc1ccc(Cl)cc1)Nc1ccc2c(c1)OCO2", + "Cc1ccc(Cl)c2c1NC(=O)C2(O)CC(=O)c1ccco1", + "O=C(O)c1cc(NCc2ccc3c(c2)OCO3)ccc1Cl", + "O=C(O)c1nn(-c2ccc(F)cc2F)c2c1[C@@H]1CC[C@H]2C1", + "O=C(O)c1nn(-c2ccc(F)cc2F)c2c1C1CCC2C1", + "Fc1cc(F)cc(NC(=S)NCc2ccc3c(c2)OCO3)c1", + "O=S(=O)(Nc1ccc(Cn2cncn2)cc1)c1cc(F)cc(F)c1", + "CSC1(C(=O)Nc2ccc3oc(C(F)(F)F)cc(=O)c3c2)CC1", + "N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O", + "COc1cc2oc3c(c(=O)c2c(C(=O)O)c1O)COC(C)=C3", + "COC(=O)c1cccnc1COc1ccc(Cl)cc1C(N)=O", + "N#CC1(CC(=O)Nc2ccn(-c3ccccc3Cl)n2)CC1", + "O=C(Cc1c[nH]c2ncccc12)NCc1cc(Cl)ccn1", + "CC(NC(=O)c1ccc(Cl)cc1)c1nnc2ccccn12", + "Cc1cc(C)n(-c2nccnc2Oc2ccc(Cl)cc2)n1", + "Clc1ccccc1C1CC(c2ccco2)n2ncnc2N1", + "Cc1cn2nc(C(=O)NCc3ccccc3Cl)ccc2n1", + "Cn1nnc2cc(CNC(=O)c3cccc(Cl)c3)ccc21", + "Clc1ccc2c(c1)C=Nc1c(ncnc1N1CCOCC1)O2", + "Cc1ccc2c(Cl)c(C)c(-n3nc(C)c(C#N)c3N)nc2n1", + "CN(CC(=O)Nc1cccnc1)c1nc2c(F)cccc2s1", + "Fc1ccccc1OCCSc1nnnn1-c1ccccc1", + "O=C(NCc1cc2ccccc2[nH]1)c1cc[nH]c(=O)c1", + "COC(=O)Nc1nc2ccc([S+]([O-])c3ccccc3)cc2[nH]1", + "CCOC(=O)c1c[nH]c2ccc3c(SC)ncnc3c2c1=O", + "COc1ccccc1C(=O)Nc1nnc(Cc2cccs2)o1", + "O=C(CCCN1C(=O)c2ccccc2C1=O)Nc1nccs1", + "Cc1ccccc1NC(=O)CSc1nnc(-c2ccco2)o1", + "CCOC(=O)c1sc2nc(-c3ccncc3)[nH]c(=O)c2c1C", + "CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O", + "CN(c1ncnc2ccsc12)C1CN(c2nccnc2C#N)C1", + "c1ccc(-c2csc(CCNc3ccc4nnnn4n3)n2)cc1", + "CCOC(=O)Cc1csc(NC(=S)NC(=O)c2ccccc2Br)n1", + "Brc1ccc2ncnc(N3CC(Cn4ccnc4)C3)c2c1", + "Cc1cnn(-c2cc(NCc3ccc(Br)cc3)ncn2)c1", + "CCOc1ncccc1CNC(=O)c1cc(F)ccc1Cl", + "COc1ccc(S(=O)(=O)N2CCN(c3ncc(F)cn3)C(=O)C2)cc1Cl", + "COc1ccc(CNc2cc(-c3ccco3)[nH]n2)cc1Cl", + "O=C(Cc1ccccc1Cl)NNC(=O)Nc1ccccc1", + "COC(CNc1ncnc2ccc(Cl)cc12)c1ccco1", + "COc1ccc(Cl)cc1NC(=O)c1cc(C2CC2)ncn1", + "Cc1ccc(NC(=O)c2cc3c(nn2)CCOC3)c(Cl)c1", + "Cc1ccccc1C(=O)NNC(=O)Nc1ccc(Cl)cc1", + "O=C(Nc1ccccc1Cl)N1CC(Oc2ccncc2)C1", + "O=C(Cc1ccccc1)NNC(=O)Nc1cccc(Cl)c1", + "O=S(=O)(NCC(c1ccsc1)n1cccn1)c1ccccc1Cl", + "O=C(O)C1CCCN1S(=O)(=O)c1cccc2cccc(Cl)c12", + "NC(=O)C1(F)CCN(c2ncnc(-c3ccccc3)c2F)C1", + "O=C(Nc1cnc(N2CCCC2)nc1)c1cc(F)cc(F)c1", + "O=C(Cc1ccc(F)cc1F)NC1CN(c2cnccn2)C1", + "Fc1ccc(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)nc1", + "Fc1ccc(N2CCN(c3nccc(C(F)(F)F)n3)CC2)cc1", + "Fc1cnc(N2CCC(COc3cccc(C(F)(F)F)n3)C2)nc1", + "Cc1cccc(NS(=O)(=O)c2cccs2)c1NS(=O)(=O)c1cccs1", + "Cc1nc(-c2cnc(-c3ccc(Br)cc3F)[nH]2)n(C(C)C)n1", + "Cc1cc(C)c(/C=N/NC(=O)c2ccc(Br)o2)c(C)c1", + "COc1c(C)cc(Br)cc1C(=O)NCc1cccnc1", + "COc1cn(C)c(C(=O)NCc2ccc(Cl)cc2)cc1=O", + "O=C(c1ccco1)N1CCC(Oc2ccncc2Cl)CC1", + "COc1ccc(NC(=O)COc2ccc(Cl)cc2C)cn1", + "O=C(Nc1ccccc1Cl)N1CCC(c2cc(=O)[nH]c(=O)[nH]2)C1", + "Cn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCOCC3)cc21", + "CNc1nc(C)c(-c2nc(Nc3cccc(S(N)(=O)=O)c3)ncc2F)s1", + "Cn1c(=O)c2c(ncn2CCC(=O)Nc2ccncc2F)n(C)c1=O", + "CCOc1ncccc1NC(=O)c1cnn2ccc(C)nc12", + "CC1(C)CC(c2nc(-c3ncn[nH]3)no2)c2ccccc2O1", + "COc1ccc(-c2noc(C3CCc4[nH]ncc4C3)n2)cn1", + "O=C(c1cc2c(=O)nc[nH]c2cn1)N1CCN(C2CC2)C(=O)C1", + "CCC(C(=O)OC)n1cnc2c(nnn2-c2ccccc2)c1=O", + "CCCCn1c(=O)c(C(=O)c2nn[nH]n2)c(O)c2ccccc21", + "CC(C)c1ccc2c(c1)c(O)c(C(=O)c1nn[nH]n1)c(=O)n2C", + "CCOC(=O)c1ccc(-c2ccc(CNc3nn[nH]n3)o2)cc1", + "CCn1nnc2c(=O)n(CC(=O)c3ccc(OC)cc3)cnc21", + "Cc1csc(Nc2ccc(NC(=O)c3ccn(C)n3)cc2)n1", + "Cc1nc2c(c(=O)[nH]1)CN(c1ncnc3sc(C)c(C)c13)C2", + "Cc1nc(-c2cccc(NC(=O)c3sc(C)nc3C)c2)n[nH]1", + "C/C(=N\\NC(=O)CCn1nnc2ccccc21)c1cccs1", + "O=C(Cc1ccsc1)NCCn1ccc(-c2cnccn2)n1", + "O=C(c1cccs1)N1CCN(c2nnc3ccccn23)CC1", + "Cc1cc(C)n(-c2ccc(C(=O)NCc3cccs3)nn2)n1", + "Cc1cc(CNC(=O)c2cc(-c3cccs3)nn2C)ncn1", + "CCn1nc(C(=O)Nc2nc(-c3cccnc3)cs2)cc1C", + "Cc1cccc(C)c1NC(=O)CSc1ncnc2nc[nH]c12", + "Cc1cc(NCc2cn(-c3cccs3)nn2)n2nc(C)cc2n1", + "CC(C)Cc1cc(-c2nnc3sc(-c4ccncc4)nn23)n[nH]1", + "CN1CCC(NC(=O)Nc2cnn(-c3ccccc3Br)c2)C1=O", + "Clc1cccc(CNCCCOc2ccccn2)c1Cl", + "CC(CNCc1ccc(Cl)c(Cl)c1)Oc1ccccn1", + "CCOc1c(Cl)cc(Cl)cc1CNCc1cccnc1", + "CC(CNCc1cccc(Cl)c1Cl)Oc1ccccn1", + "CN1CCN(c2ncc(-c3cc(Cl)cc(Cl)c3Cl)c(N)n2)CC1", + "Cc1noc(C2CCCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)C2)n1", + "CCOc1cccc(S(=O)(=O)NC(=O)C(C)n2ccc(C(F)(F)F)n2)c1", + "O=C(CN1CCOC(c2cccc(F)c2)C1)Nc1nccs1", + "O=C(Nc1ncc(Cc2cccc(F)c2)s1)N1CCOCC1", + "O=C(Nc1cc(-c2ccccc2)on1)C1CCCOC1", + "O=C(O)CC1CCCN1C(=O)c1ccc2cc[nH]c2c1", + "O=C1CN(C(=O)[C@@H]2C[C@H]3CC[C@@H]2O3)c2ccccc2N1", + "CCc1cccc2c1N(C(=O)c1cc(OC)no1)CC2", + "O=C(O)c1cn(CC(=O)N2CCCC2)c2ccccc12", + "O=C(NCC1CCCO1)c1c[nH]c2ccccc2c1=O", + "CN(C)C(=O)COc1ccc(Oc2ccccn2)cc1", + "CC(=O)c1ccc2cc(NC[C@H](N)C(=O)O)ccc2c1", + "CN1C(=O)C2CCCN2C(=O)/C1=C/c1ccc(O)cc1", + "O=c1[nH]c2ccc(S(=O)(=O)N3CCN(c4cccnn4)CC3)cc2[nH]1", + "Cc1nnc(N2CCN(c3ccc(-c4cccs4)nn3)CC2)s1", + "c1cnc(N2CCN(c3cc(-n4ccnc4)ncn3)CC2)nc1", + "O=C(Cn1nnc(-c2ccccc2)n1)NC1CCc2ncnn2C1", + "C=C(C)C(O)C(O)c1c(OC)ccc2ccc(=O)oc12", + "COC1=CC(=O)O[C@@H](CCc2ccc3c(c2)OCO3)C1", + "Cc1cc(=O)c2c(O)c3c(cc2o1)O[C@H](C(C)(C)O)C3", + "Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)[C@@H](O)C3", + "CC(C)(O)[C@@H]1Cc2c(cc3oc(CO)cc(=O)c3c2O)O1", + "Cc1nc(C)c(CCNCc2cn3ccc(Br)cc3n2)s1", + "CCCC1COC(Cn2cncn2)(c2ccc(Cl)cc2Cl)O1", + "COCCN(Cc1ccoc1)C(=O)Nc1ccccc1Cl", + "COCC(C)NC(=O)c1c(-c2ccccc2Cl)noc1C", + "Cc1cc(NC(=O)CCCOc2ccc(Cl)cc2C)no1", + "COCCCNC(=O)Cc1cc(-c2ccc(Cl)cc2)on1", + "Cn1c(C(F)F)nc2cc(C(=O)N3CCCS(=O)(=O)CC3)ccc21", + "CCOC(=O)c1sc2nc(C(C)(C)C)cc(C(F)(F)F)c2c1N", + "CC(CN1CCCC1=O)NC(=O)c1ccc(OC(F)(F)F)cc1", + "Cc1cc(CNC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)on1", + "CC(C(=O)NC1(C#N)CCCCC1)n1nc(C(F)(F)F)ccc1=O", + "CC(C)c1noc(CN2CC(Oc3ccnc(C(F)(F)F)c3)C2)n1", + "CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21", + "Cc1ncnc(N2CCN(C(=O)c3ccc(=O)n(C)n3)CC2)c1F", + "O=C1C(N2CCOCC2)=CCCN1c1ccc(I)cc1", + "Cc1ccc(C(=O)NCCn2ccnc2)c(-n2cnnn2)c1C", + "COc1ccnc(N2CCN(c3ncnc4[nH]ccc34)CC2)n1", + "Cc1cc(C)n(CCNC(=O)c2nnn(-c3ccccc3)n2)n1", + "COc1cc(N2CCN(c3ccn4nccc4n3)CC2)ncn1", + "Cc1cc(C(=O)N(C)C2CN(c3nccnc3C#N)C2)nn1C", + "CO[C@@]1(NC(=O)CSCC#N)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21", + "O=C(NCCC1=CCCCC1)c1ccccc1Br", + "O=C(NC1CC1)C1CN(Cc2c(F)cccc2Cl)CCO1", + "CC1(C)O[C@H]2[C@H](n3ccc4c(Cl)ncnc43)O[C@H](CO)[C@@]2(C)O1", + "COC(=O)CSC1CCN(C(=O)Cc2ccccc2Cl)C1", + "CN(C)C(CNS(=O)(=O)Cc1cc(F)ccc1F)c1ccco1", + "OC1CC2CCC(C1)N2Cc1ccc(OC(F)(F)F)cc1", + "CC1(CNC(=O)c2cccc(C(F)(F)F)c2)CCOCC1", + "CC1CN(C(=O)c2c(O)cccc2F)CC2(CCOC2)O1", + "CN(C)c1cccc(S(=O)(=O)NC(CC(=O)O)c2cccs2)c1", + "NC(=O)c1ccc(C(=O)N2CCCC(Cn3ccnn3)C2)nc1", + "CC(C)c1n[nH]c(CNC(=O)c2ccc3[nH]c(=O)n(C)c3c2)n1", + "CNC(=O)CN1CCN(C(=O)c2nnc3ccccc3n2)CC1", + "Cn1nncc1C(=O)N1CCN(c2ccc(C(N)=O)cc2)CC1", + "Cc1nn(CCNC(=O)c2cn(C)nn2)c(C)c1-c1ccco1", + "O=C(COc1ncccn1)NCc1nccc(N2CCCC2)n1", + "COc1nccnc1NC1CCN(C(=O)c2cnccn2)CC1", + "Cn1c(=O)cc(N2CC3CN(c4ccncn4)CC3C2)[nH]c1=O", + "COc1ccc(NC(=O)CN2CCCC2(C)C(=O)O)cc1Cl", + "O=C(O)CCN(Cc1ccc(Cl)cc1)C(=O)N1CCOCC1", + "Cn1c(C(=O)NC2CCCCCC2)cc2sc(Cl)cc21", + "CN(c1ncc(Cl)cn1)C1CCN(c2nccn(C)c2=O)CC1", + "CC(C)(C)OC(=O)N1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1", + "O=C(NC1CC(c2ccccc2F)C1)N1CC(CO)C1", + "Cc1nc(C2CCCN(Cc3nc(C(=O)O)cs3)C2)sc1C", + "CC1(C)CN(c2ncnc3sc4c(c23)CCC4)CCS1(=O)=O", + "CS(=O)(=O)c1ccc(N2CCN(Cc3cccs3)CC2)nc1", + "Cc1cc(C)c(S(=O)(=O)N2CCC=C(c3cnn(C)c3)C2)s1", + "O=S(=O)(Cc1ccccc1)NCC1CCCN1c1nccs1", + "CC1CCN(Cc2nnc(SCC(=O)c3cccs3)o2)CC1", + "CN(CC1CN(c2nc3ccccc3s2)C1)S(=O)(=O)C1CC1", + "Cc1cc2c(=O)n(C)c(SCC(=O)NC3CCCC3)nc2s1", + "Cn1cnc(S(=O)(=O)N2CCSC(c3ccccc3)CC2)c1", + "C=CCNc1n[nH]c(-c2cccc(S(=O)(=O)N3CCCC3)c2)n1", + "CN(C)c1ccc(OC2CCN(C(=O)Nc3cccs3)C2)nn1", + "CCOc1ccc(NC(=S)NNC(=O)c2cc(C)n(C)n2)cc1", + "Cc1cccc(C)c1-n1nnnc1SCC(=O)N1CCOCC1", + "Cc1noc(C)c1CS(=O)(=O)c1ccc(C(C)C)cc1", + "O=S(=O)(NC1CCCN(Cc2c(F)cccc2Cl)C1)C1CC1", + "C[C@@H]1COC[C@@](CO)(CNC(=O)c2ccnc(C(F)(F)F)c2)N1C", + "Cn1cc(CC(=O)N2CCCC(CCC(=O)O)C2)c(C(F)(F)F)n1", + "Cn1nc(C(F)(F)F)cc1CC(=O)N1CCCC(CCC(=O)O)C1", + "CC(C)NS(=O)(=O)N1CCN(c2ncnc3c(F)cccc23)CC1", + "COc1ccc(OCCNC(=O)N2CCOC(C(=O)O)C2)cc1", + "Cc1ccc(C(=O)N2CCC(n3ccnc3)CC2)n1C", + "CCc1cnccc1C(C)NC(=O)c1cc(C)nn1C", + "CN(Cc1ncn[nH]1)C(=O)c1ccccc1C(C)(C)C", + "CCc1cccnc1NC(=O)c1cc(C(C)C)n(C)n1", + "CC(c1ccncc1)N(C)C(=O)c1ccn(C(C)C)n1", + "COc1ccc2nc(N3CCN(C)CC3)c(C)nc2c1", + "Cn1cc(NC(=O)NC(C)(C)C)c(-c2ccccc2)n1", + "CC1CN(Cc2nc(Cc3ccccc3)no2)CCN1", + "O=c1[nH]c2cccnc2n1C1CCCN(CC2CC2)C1", + "O=C(Cn1ncc2cccnc21)N1CCCCCCC1", + "Cc1nn(C)c(C)c1C(C)C(=O)NCc1cccnc1", + "c1cc(N2CCN(c3nccs3)CC2)nc(N2CCCC2)n1", + "CN(C)CC(=O)N1CCN(C(=O)c2ccc(-n3cnnn3)cn2)CC1", + "CC(C)c1ccc(Cl)c(S(=O)(=O)NC2CCCCNC2=O)c1", + "CN(C)C(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1", + "O=S(=O)(NCC1(N2CCOCC2)CCC1)c1ccccc1Cl", + "CC1CCN(C(=O)CCNS(=O)(=O)c2ccc(Cl)cc2)CC1", + "O=S(=O)(c1cccc(Cl)c1)N1CCCN(C2CCOC2)CC1", + "CC1CCN(C(=O)CN(c2ccccc2Cl)S(C)(=O)=O)CC1", + "COc1c(C)cnc(CN2CCC(C(F)(F)F)CC2)c1C", + "FC(F)(F)c1ccccc1CNCCCN1CCOCC1", + "Cc1nnc(N2CCN(c3ncnc(C(C)(C)C)c3F)CC2)s1", + "C/C(=C\\CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)CO", + "OC[C@H]1O[C@@H](n2cnc3c(N[C@H]4CCC[C@@H]4O)ncnc32)[C@H](O)[C@@H]1O", + "COC(=O)C(C)n1c(CN2CCOCC2)nc2c1c(=O)[nH]c(=O)n2C", + "COc1c(C)c(OCC(O)C(C)(C)O)cc2c1CNC2=O", + "COc1cc(S(=O)(=O)N(C)C2CCCCC2)c(OC)cc1Cl", + "COC(=O)c1ccc(S(=O)(=O)NC2CCCNC2C)cc1OC", + "CC(=O)Nc1cc(S(=O)(=O)NC(CC(C)C)C(=O)O)ccc1C", + "COc1ccc(C)cc1S(=O)(=O)N1CCN(CCC(=O)O)CC1", + "Cc1cc(C(=O)O)ccc1S(=O)(=O)NCCN1CCCOCC1", + "COc1ccc(C(=O)O)c(S(=O)(=O)NCC2CC(N(C)C)C2)c1", + "COc1ccccc1S(=O)(=O)N1C[C@H](O)[C@@H](N2CCOCC2)C1", + "COc1cccc(CCNS(=O)(=O)N2CCC(C(=O)O)CC2)c1", + "COc1ccc(S(=O)(=O)N2CCCN(CC(=O)O)CC2)cc1C", + "O=C(Cc1ccsc1)N1CCCN(C2CCSC2)CC1", + "O=C(c1cccs1)N1CCCN(C2CCSCC2)CC1", + "CCNC(=O)CNc1nc(C)nc2scc(CC(C)C)c12", + "Cc1nc(C(C)(C)NC(=O)c2c(C)nn(C)c2C)sc1C", + "Cc1nc(Cn2nc(C)c(C3COCCN3C)c2C)cs1", + "Cc1sc2ncnc(NCCCN3CCOCC3)c2c1C", + "Cc1cc(C)nc(SCC(=O)NN=C2CCCCCC2)n1", + "CCSc1nnc(NC(=O)C2CCN(S(=O)(=O)c3cn(CC)cn3)CC2)s1", + "Cc1noc(CC2CCCN(C(=O)N[C@@H](C(C)C)C(F)(F)F)C2)n1", + "Cc1sc(=O)n(CC(=O)N2CCC(N3CCCC3)C2)c1C", + "O=C(CN1CCOC2(CCCCCC2)C1)Nc1nccs1", + "CC(NC(=O)[C@H]1CCCC(=O)N1)c1nc(C(C)(C)C)cs1", + "Cc1ccc(CNC(=O)C2CCN(C(=O)N(C)C)CC2)s1", + "CN(C)c1ccc(S(=O)(=O)N2CCCC2C2CCC2)cn1", + "Cc1csc(C(=O)NCC2CCN(C(=O)N(C)C)CC2)c1", + "CCc1c(C)[nH]c(SCC(=O)NC2CCCCC2)nc1=O", + "Cc1cn2c(S(=O)(=O)NC3CCCCC3)c(C(C)C)nc2s1", + "CCOC(=O)c1c(NC(=S)N2CCN(C)CC2)sc(C)c1C", + "CCN(CC)CCNc1nc2c(C)ccc(C)c2s1", + "Nc1ncnc2c1ncn2C1OC(COP(=O)(O)OP(=O)(O)OCC(O)C(O)C(O)C=O)C(O)C1O", + "CNS(=O)(=O)CC1CCC(N(C)c2ncnc3[nH]ccc23)CC1", + "Cc1cc(N2CC3CN(S(=O)(=O)N4CCCC4)CC3C2)ncn1", + "CCn1cc(S(=O)(=O)N2CCCC(c3ccn(C)n3)C2)nc1C", + "Cc1nc(C2CCN(C(=O)Nc3cnn(CCN(C)C)c3)C2)no1", + "CCOC(OCC)P(=O)(O)CCCNCc1ccc(Cl)c(Cl)c1", + "CCC1CCCN(C(=O)CCc2cc(OC)no2)CC1", + "CC(C)(O)C1CCN(Cc2noc3c2COCC3)CC1", + "CC1CC(C(=O)N2CCC(C3CCOC3)C2)CC(=O)N1", + "CC(C)(NS(C)(=O)=O)C(=O)NCC(c1cccs1)N1CCOCC1", + "CC(C)Oc1cc(N2CCN(C3CCNC3)CC2)ncn1", + "CCn1nc(C)c(C(=O)N2CCC3(CCCN3C)CC2)n1", + "Cc1nc([C@@H]2CN(S(=O)(=O)N3CCCCC3)C[C@H]2C2CC2)n[nH]1", + "C1CN(c2nc(N3CCOCC3)nc(N3CCOCC3)n2)CCN1", + "O=C(NC1CCOC1)NC1CCC2CCCCC2C1", + "CC1(C)CN(C(=O)NCC2=CCCCC2)CCC1O", + "CC(C)[C@H]1COC(C(C)(C)C2=N[C@@H](C(C)C)CO2)=N1", + "O=C(C1CCCC1)N1CCN(CC(O)C2CC2)CC1", + "CC(C)[C@@H]1COC(C(C)(C)C2=N[C@H](C(C)C)CO2)=N1", + "C=CCn1c(CS(C)(=O)=O)nnc1N1CCC(C(C)(C)C)C1", + "CCN(CC)C(=O)C(C)N(C#N)c1nc(N(C)C)nc(N(C)C)n1", + "CC1=CCC2C(C)(CO)CCCC2(CO)C1CO", + "CCN(C(=O)Cn1nnnc1C(C)(C)C)C1CCCCC1", + "CC(C)(C(=O)NCC1CCC(CN)CC1)n1ccc(N)n1", + "CCN(CC)C(=O)CN1CCN(c2nccn2CC)CC1", + "CC(NC(=O)CC1(O)CCCCC1)C1CCOCC1", + "O=S(=O)(CCC1CCOC1)NC1CCCC12CCOCC2", + "O=S(=O)(C1CCCCC1)N1CCC(N2CCOCC2)CC1", + "CC(C)(C)NC(=O)C1CCN(CC2CCS(=O)(=O)CC2)C1", + "CS(=O)(=O)N1CCC(CNC(=O)CCC2CCCC2)CC1", + "CC(C)CS(=O)(=O)C1CCN(C(=O)NC2CCCC2)CC1", + "Fc1ccccc1-c1nn2c(-c3ccccc3Br)nnc2s1", + "Clc1ccc2oc(Cc3nc4cc(Cl)ccc4o3)nc2c1", + "c1csc(-c2nnc3sc(-c4cc5ccccc5o4)nn23)c1", + "O=c1cc(Nc2cc(Cl)cc(Cl)c2)c2ccccc2o1", + "O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(Cl)ccc1OP(=O)(O)O", + "O=C(Nc1ccccc1)c1sc2cc3c(cc2c1Cl)OCO3", + "Cc1ccc(C(=O)CSc2nc3cc(Cl)ccc3o2)cc1", + "Cn1c(=O)c(Sc2ccc(Cl)cc2)c(O)c2ccccc21", + "O=C(O)c1nnn(-c2ccc3c(c2)OCCO3)c1-c1ccccn1", + "Cc1ccc(-c2nn3cnnc3s2)cc1NC(=O)c1cccnc1", + "Cc1nnc2sc(-c3cccc(NC(=O)c4cccnc4)c3)nn12", + "Cc1ccc(C2C=NN(c3ccc(Br)cc3)C2=O)cc1", + "COc1cc2ncnc(Nc3ccc(Cl)cc3F)c2cc1OC", + "Cn1nc(CNC(=O)c2ccc(F)cc2Cl)cc1-c1ccco1", + "O=C(COc1cccc(Cl)c1)N/N=C/c1ccc2c(c1)OCO2", + "O=C(NCCc1csc(-c2ccc(Cl)cc2)n1)c1cccs1", + "O=c1ccc(-c2ccncc2)nn1C1CN(c2ncc(Cl)cn2)C1", + "CN(c1nc2cc(Cl)ccc2o1)C1CN(c2nccnc2C#N)C1", + "Cc1[nH]nc2cc(NC(=O)c3cccc(OC(F)F)c3)ccc12", + "COC(=O)c1cc2c(ncn2C)c(F)c1Nc1ccccc1F", + "Cc1cc(C(=O)Nc2cccc(C(F)(F)F)c2F)nc(C2CC2)n1", + "Cc1cccc(CSc2nnc3sc4ccccc4n23)c1", + "N#CCN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccc2nncn2c1", + "Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnc2ccc(Br)cn12", + "O=C(c1ccccc1Br)N1CCCc2ccccc21", + "O=C(c1ccccc1Br)N1CCc2ccccc2C1", + "O=C(c1ccc(Br)cc1)N1CCc2ccccc2C1", + "Cc1ccc(C(=O)C(C)OC(=O)c2ccc(Br)cn2)cc1", + "Cc1cc(NC(=O)c2ccc(Br)cc2)cc2c1OCCO2", + "CCC(=O)Nc1ccc(OC(=O)c2ccccc2Br)cc1", + "O=C(CCCS(=O)(=O)c1ccc(F)cc1)Nc1cccc(Cl)c1Cl", + "O=C(CCc1ccccc1)N/N=C/c1cccc(Cl)c1Cl", + "CNC(=O)c1cc(Cl)ccc1NCc1ccc(C#N)cc1", + "CC(C)(Oc1ccc(Cl)cc1)c1nc(-c2ccncc2)no1", + "COc1cc2ncnc(Nc3cccc(Cl)c3)c2cc1OC", + "CN1C(=O)Cc2cc(NC(=O)Nc3cccc(Cl)c3)ccc21", + "Clc1ccc2oc(N3CC(COc4cccnc4)C3)nc2c1", + "COc1cc(Cl)ccc1C(=O)NCCn1cnc2ccsc2c1=O", + "Cc1csc(CCNC(=O)c2sc(Cl)nc2-c2ccccc2)n1", + "COc1ccc(Cl)cc1NC(=O)c1ccc2c(c1)OCCO2", + "O=C(NCC1(c2cccs2)CC1)c1ccccc1C(F)(F)F", + "Cc1c(C(=O)N2CCOCC2c2ncon2)sc2cccc(F)c12", + "CCOC(=O)CNc1ncncc1-c1nc(-c2ccccc2F)no1", + "N#Cc1ccccc1S(=O)(=O)NCCc1cccc(C(=O)O)c1", + "O=S(=O)(Nc1cc(-c2ccoc2)no1)c1ccc2c(c1)CCC2", + "CC(=O)c1ccc(NC(=O)CSc2ncccc2C(=O)O)cc1", + "Cc1nc(-c2ncccn2)sc1C(=O)OC(C)c1ccncc1", + "O=C(NCc1cccc(O)c1)Nc1nc(-c2ccncc2)cs1", + "Cc1n[nH]c(SCC(=O)Nc2ccc3ccccc3c2)nc1=O", + "COc1ccc(Cc2nn3c(-c4ccoc4C)nnc3s2)cc1", + "Cc1nnsc1C(=O)NCc1cccc(Oc2ccccn2)c1", + "CC(=O)c1sc(NC(=O)c2ccnn2C)nc1-c1ccccc1", + "CCC(=O)Nc1nc2ccc(NC(=O)c3cccnc3)cc2s1", + "Cn1nc(C(=O)NCc2cccnc2-c2cccs2)ccc1=O", + "Cn1nnnc1SCC(=O)c1ccc(Oc2ccccc2)cc1", + "O=C(c1cc(-c2cccs2)[nH]n1)N1CC(Oc2cccnc2)C1", + "COc1ccc(CC(=O)Nc2nnc(-c3cccnc3)s2)cc1", + "O=C(NCc1nccnc1-c1cccs1)OCc1cccnc1", + "Cc1ocnc1C(=O)NCc1cccc(-n2ccc(C(=O)O)n2)c1", + "O=C(NC(C(=O)O)n1nnc2ccccc21)OCc1ccccc1", + "CC(=O)N1CC(c2nc(CN3C(=O)c4ccccc4C3=O)no2)C1", + "CCc1cc(-c2csc(S(=O)(=O)Nc3ccc(C)cc3Br)c2)on1", + "Cc1ccc(Cn2nc(Br)nc2Sc2ccccc2N)cc1", + "O=C(Nc1cccc(Cl)c1N1CCCC1)c1cccnc1Cl", + "O=C(COc1ccc(Cl)cc1Cl)N1CCC(Oc2ccncn2)C1", + "O=C(Cc1c(F)cccc1Cl)NC1CN(c2ccccn2)C1", + "Cc1ccncc1NC(=O)Cc1cc(Cl)c2c(c1)OCCO2", + "CSc1nc2ccc(S(=O)(=O)NCCOc3ccc(Cl)cc3)cc2s1", + "Clc1ccc(C2CCCN2c2ncnc3[nH]ccc23)cc1", + "COC(=O)Cn1c(Sc2cccc(Cl)c2)nc2c(=O)n(C)c(=O)n(C)c21", + "Cc1nn(CC(F)(F)F)cc1C(=O)Nc1ccc2c(c1)C(=O)NCC2", + "C[C@]12CCCN1CC1=NNC(=O)c3cc(F)cc4[nH]c2c1c34", + "O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1COP(=O)(O)O", + "Cc1nc(-c2cccs2)ccc1C(=O)NC1CCC(=O)NC1=O", + "O=C(Nc1ccc2ncsc2c1)c1coc(C2CCOCC2)n1", + "Cc1csc(-c2cccc(C(=O)NC3CCC(=O)NC3=O)c2)n1", + "COC(=O)CNC(=O)c1csc(-c2cc3ccccc3n2C)n1", + "Cc1nn(-c2ccc(NS(C)(=O)=O)cc2)c(=O)c2ccccc12", + "COc1cccc(NC(=O)NC(=S)NC(=O)c2ccccc2)c1", + "COC(=O)c1cccc(C(=O)NC(=S)NCc2cccnc2)c1", + "Cc1nc2scc(C)n2c(=O)c1NC(=O)COc1ccccc1", + "O=C(NC(=S)NCc1cccnc1)c1ccc2c(c1)OCCO2", + "COC(=O)c1sc2ccccc2c1NC(=O)c1c(C)cnn1C", + "COc1ccc(C(=O)Nc2c(C)ccc3nsnc23)c(OC)c1", + "CS(=O)(=O)Nc1ccc2ncn(Cc3ccccc3)c(=O)c2c1", + "Cc1cccc(NC(=S)NNC(=O)c2ccc3c(c2)OCO3)c1", + "COc1ccc(N2C(=O)CC(Sc3nccc(C)n3)C2=O)cc1", + "CCOC(=O)c1cnn2ccc(NC(=O)c3cc(C)cs3)cc12", + "COc1cc(CSc2nc(=O)n3ccccc3n2)cc(OC)c1", + "O=C(Cc1cccs1)NCCn1nc(-c2ccco2)ccc1=O", + "Cc1cc(C(=O)N2CC(c3nc(-c4ccsc4)no3)C2)c(C)o1", + "O=C(c1ccc(Br)o1)N1CCC(COc2ccncc2Cl)CC1", + "O=C(Cc1cccnc1)N1CCC(Oc2ccncc2Br)C1", + "O=C(CCC(=O)N/N=C/c1ccc(Br)s1)NCc1ccccc1", + "COc1ccc(CC(=O)NNC(=S)Nc2ccccc2)cc1Br", + "O=C(CCCOc1ccc(Cl)cc1Cl)NCc1ccncc1", + "Cc1ccc(NC(=O)CCCOc2ccc(Cl)cc2Cl)nc1", + "Cc1cc(C)nc(NC2=NCCN2C(=O)Nc2ccc(Cl)c(Cl)c2)n1", + "O=C(CN1CCC(c2nnc(C(F)(F)F)o2)CC1)Nc1cccc(Cl)c1", + "COc1ncccc1CN(C)C(=O)Cc1c(F)cccc1Cl", + "COc1cc2c(cc1OC)CN(c1ncc(Cl)cc1F)CC2", + "Cc1cccc2sc(N3CCN(c4ncc(Cl)cn4)CC3)nc12", + "COC(=O)[C@H](c1ccccc1Cl)N1CCC2SC(=O)C=C2C1", + "CCc1c(C)sc(NC(=O)c2ccc(Cl)cc2)c1C(=O)OC", + "CCOC(=O)C1CCCN1C(=O)c1sc2ccccc2c1Cl", + "Cc1ccc(S(=O)(=O)CCC(=O)Nc2ccc(Cl)cc2)cc1", + "CC(=O)c1ccc(CCNC(=O)COc2ccc(Cl)cc2)s1", + "O=C(Nc1cc(Cl)ccc1OCC1CCCO1)c1cccs1", + "NC(=O)COc1c(F)cc(SCCNS(=O)(=O)c2ccccc2)cc1F", + "O=C(NC1(C(F)F)CC1)c1nc(C2CC2)n(-c2ccccc2)n1", + "Cc1cc(-c2nc(-c3ccc(F)c(F)c3)no2)nn1C(C)(C)C", + "O=C(CC(F)(F)F)Nc1cccc(-c2cn3c(n2)CCCC3)c1", + "Cc1cc(N2CCC(Oc3ccc(C(F)(F)F)cn3)C2)ccn1", + "O=C(NCc1cccc(C(F)(F)F)c1)c1cc2n(n1)CCCC2", + "NC(=O)C1CCN(c2ccnc3cc(C(F)(F)F)ccc23)CC1", + "O=C(NCc1ccccc1C(F)(F)F)c1cn2c(n1)CCCC2", + "Cc1cccc(CN2CC(Oc3ccnc(C(F)(F)F)c3)C2)n1", + "Cc1cnn(CC2CN(C(=O)c3ccccc3C(F)(F)F)C2)c1", + "COc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)N1CCOCC1", + "Cc1ccc(C(=O)N[C@H]2c3ccccc3C[C@H]2O)cn1", + "O=C(O)c1cccc(N2CCC(c3ccccc3)C2)n1", + "CN(C(=O)c1ccccc1OC1CC1)c1ccccn1", + "CC(C)Oc1ccccc1-c1cnc2c(c1)CC(=O)N2", + "O=C(N[C@@H]1C=C[C@H](CO)C1)c1cccc2cnccc12", + "c1cnn(-c2cc(-c3noc([C@]45CNC[C@H]4COC5)n3)ccn2)c1", + "Cc1noc(CCN2CC(O)=C(c3nc4ccccc4[nH]3)C2=N)n1", + "Cn1nccc1-c1cncc(CNC(=O)Cn2ncccc2=O)c1", + "COc1ncccc1NC(=O)C(Cc1ccccc1)n1cnnn1", + "COc1cccc(/C=N/NC(=O)c2nc3nc(C)cc(C)n3n2)c1", + "COc1ccccc1-c1cc(C(=O)N2CC(n3nccn3)C2)[nH]n1", + "Cn1cc(-c2cc(CNC(=O)Cn3ncccc3=O)ccn2)cn1", + "O=C(Cn1nnc2ccccc21)NNC(=S)NCc1ccccc1", + "Cc1nnc(N2CC(NC(=O)c3cccc(-n4cccn4)c3)C2)s1", + "Cc1nc(-n2cccc2)sc1C(=O)N1CC(Nc2ncccn2)C1", + "c1ccc2c(-c3nn4c(CN5CCOCC5)nnc4s3)c[nH]c2c1", + "Cn1nnc2c(SCC(=O)N3CCCc4ccccc43)ncnc21", + "O=S(=O)(Cc1ccc(F)cc1)N1CCCC(Oc2ncc(Br)cn2)C1", + "Clc1cccc(N2CCN(Cc3ccncc3)CC2)c1Cl", + "O=C(CSCc1c(Cl)cccc1Cl)NCCSCc1ccco1", + "CCCCc1ccc(-n2nc3cc(N)c(Cl)cc3n2)cc1", + "Cc1cc(N(C)C)n2nc(-c3ccc(Cl)cc3)c(C)c2n1", + "Clc1cnccc1N1CCC2CN(c3ccccn3)CC21", + "O=C(NC1CCC(C(=O)O)CC1)c1cnnn1-c1ccccc1Cl", + "COc1cc(N2CCN(C(=O)c3cc(O)ccc3Cl)CC2)ncn1", + "COCC(=O)N1CCc2cc(NC(=O)Cn3cc(Cl)cn3)ccc21", + "COc1cc(C(=O)NC2CCN(c3cc(=O)[nH]cn3)C2)ccc1Cl", + "CC(C)n1c(Oc2ccccc2Cl)nc2c1c(=O)n(C)c(=O)n2C", + "Cc1cc(OCC(=O)NCCNC(=O)c2cnccn2)ccc1Cl", + "COC(F)(C(=O)Nc1sc(C(=O)N2CCCCC2)c(C)c1C#N)C(F)(F)F", + "COc1ccc(C(C)NC(=O)c2c[nH]c(=O)cc2OC)cc1F", + "COC(=O)C1C(c2cccc(F)c2)c2c([nH][nH]c2=O)CC1(C)O", + "COc1cn(CC(=O)NCc2ccc(F)cc2)c(CO)cc1=O", + "Cc1ccc(CNC(=O)c2nn(C)c3ccc(F)cc23)n1C", + "Cc1cc(F)ccc1NC(=O)c1ccc(N2CCCC2)nn1", + "Cc1cc(C)n(C(C)c2nc(-c3ccc(F)c(C)c3)no2)n1", + "Cc1nc(C(=O)N2CCN(c3ccccn3)CC2)ccc1F", + "O=C(C1CC1)N1CCN(c2ncnc3ccc(F)cc23)CC1", + "Cc1ccc(NC(=O)c2cc(N3CCCC3)ncn2)cc1F", + "O=C(Nc1ncnc(-c2ccccc2)c1F)C1CCNCC1", + "Cc1nnc(OC(C)C)c2nn(-c3ccccc3F)c(C)c12", + "COC(C)c1noc(COc2ccc(F)cc2-c2ccnn2C)n1", + "O=C(c1ccnnc1)N1CCC(Cc2ccccc2)C1", + "Cc1cccc(C(=O)N[C@@H]2Cc3ccccc3[C@H]2N)n1", + "Cc1cncc(C(=O)N[C@@H]2Cc3ccccc3[C@H]2N)c1", + "CC(C)c1cc(-c2cncn2C)c2cccc(O)c2n1", + "CCNC(=O)C1Cc2ccccc2N1C(=O)Nc1cccs1", + "COc1c(C)cccc1C(=O)NC(=S)Nc1cccc(C)n1", + "COc1ccc(CCNc2ncnc3sccc23)cc1OC", + "CNC(=O)Cc1ccc(NC(=O)c2cccnc2SC)cc1", + "Cc1ccc(N2CC(C(=O)Nc3nccs3)CC2=O)c(C)c1", + "Cc1cccc(C)c1NC(=O)CC1CSc2nccc(=O)n21", + "COc1ccccc1C(CNc1ncnc2ccsc12)OC", + "CCC(=O)Nc1ccc(C(=O)N/N=C/c2sccc2C)cc1", + "Cc1cc(C)cc(N2CC(C(=O)Nc3nccs3)CC2=O)c1", + "O=c1c2cc(-c3cccs3)nn2ccn1CC1CCCOC1", + "O=C(Cn1c(NCCCO)nc2ccccc21)c1cccs1", + "Cc1cc(C(=O)NCCn2ccc(-c3cccs3)n2)c(C)o1", + "Cc1nn(CCNC(=O)c2ccco2)c(C)c1-c1cccs1", + "CSCc1ccc(C(=O)Nc2nnn(Cc3ccncc3)c2C)o1", + "Cc1ccc(C)c2sc(N3CC(OC(=O)c4cn(C)nn4)C3)nc12", + "Cn1c(-c2ccccn2)nn(CCNC(=O)Cc2cccs2)c1=O", + "Cc1cc(C)n(-c2ccc(=O)n(CCNC(=O)c3cccs3)n2)n1", + "CSc1nnc(CSc2ncccn2)n1CCc1ccccc1", + "C[C@](N)(c1ccc(Cl)cc1)[C@](C)(N)c1ccc(Cl)cc1", + "O=C(Nc1cnn(Cc2nnc3n2CCCC3)c1)c1ccnn1CC(F)F", + "C[C@H]1Cc2c(C(=O)N3CCc4[nH]nc(C(F)(F)F)c4C3)n[nH]c2[C@@H](C)O1", + "O=C(c1ccc(C(F)(F)F)cc1)N1CCOC2CCCCC21", + "O=C(COc1ccccc1F)N1CCCCCC1c1ncon1", + "O=C(NC1CCC(O)CC1)c1nn(-c2ccccc2F)cc1O", + "CN1CC(=O)N(CC(=O)N2CCCC2c2ccc(F)cc2)C1=O", + "Cc1noc(C2CCN(C(C(=O)O)c3ccccc3F)CC2)n1", + "CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21", + "O=C(NCC(=O)N1CCC1)C1CC(=O)N(c2ccc(F)cc2)C1", + "O=C(NCCN1CCOCC1)c1c[nH]c2c(F)cccc2c1=O", + "Cc1ccc(NC(=O)CCc2c(C)[nH]c(=O)n(C)c2=O)cc1F", + "NC(=O)C1CCN(C2CC(=O)N(c3cccc(F)c3)C2=O)CC1", + "Cc1ccc(=O)n(C(C)C(=O)NCCOc2ccc(F)cc2)n1", + "Cc1ccc(C(=O)N2CCC(N3C(=O)CNC3=O)CC2)cc1F", + "O=C(COc1ccc(F)cc1)Nc1cnn(C2CCOCC2)c1", + "O=C(O)CNC(=O)c1ccc(NC(=O)CC2C=CCC2)cc1", + "Cc1noc(C)c1CN1CCOc2ccccc2C1C(=O)O", + "Cc1nc(CN2CCOc3ccccc3C2C(=O)O)oc1C", + "O=C1CCCCN1c1cccc(NC(=O)C2(C(=O)O)CC2)c1", + "O=C(NC1CCCCC1NC(=O)c1ccco1)c1ccco1", + "COc1ccc(OCC(=O)N/N=C(\\C)c2ccc(C)o2)cc1", + "COc1cc(OC)c(C(=O)NCc2cccnc2)cc1OC", + "Cc1ccc(OCC(=O)NCCNC(=O)c2ccco2)cc1", + "CCOC(=O)c1nn(-c2cccc(OC)c2)c(C)c1C(C)=O", + "COc1cc(C(=O)NCc2ccccn2)cc(OC)c1OC", + "COc1ccccc1CNC(=O)c1cc(=O)c(OC)cn1C", + "O=C(O)C(c1ccsc1)N1CCN(S(=O)(=O)c2ccccc2)CC1", + "O=C(O)c1sccc1CN1CCN(S(=O)(=O)c2ccccc2)CC1", + "COc1ccc(C2=NN(S(C)(=O)=O)C(c3cccs3)C2)c(OC)c1", + "O=C(O)CCN(C(=O)c1nccc2occc12)C1CCOCC1", + "COc1cc(CCC(=O)N[C@@H](Cc2ccccc2)C(=O)O)on1", + "COc1ccc(CNC(=O)c2cc(=O)c(OC)c[nH]2)cc1OC", + "COc1cc(C(=O)Nc2onc3c2CCC3)cc(OC)c1OC", + "COc1ccc(NC(=O)c2cc(OC)c(OC)c(OC)c2)cn1", + "O=C(CSc1ccc(-c2ccncc2)nn1)N1CCCCC1", + "CCCc1cc(=O)nc(SCc2nc3ccccc3n2C)[nH]1", + "COc1ccccc1-c1nnc2n1N=CC=C(C(C)(C)C)S2", + "c1coc(Cn2ccnc2SCc2n[nH]c3c2CCCC3)c1", + "CC(C)CNc1nc(C(=O)Nc2cccc3[nH]ccc23)cs1", + "O=C(CC(c1ccsc1)n1cccc1)NCCn1cccn1", + "CC(=O)N(CCn1nc(C)cc1C)c1nc2ccccc2s1", + "O=C(CC(c1ccsc1)n1cccc1)NCCn1ccnc1", + "O=C(CSc1ccc(-c2ccccn2)nn1)N1CCCCC1", + "c1ccc2c(c1)ccc1nnc(SCCN3CCOCC3)n12", + "CCn1c(C)nnc1SCc1nc(-c2ccccc2)oc1C", + "Cc1nc(C(=O)N2CCC3CN(c4ccccn4)CC32)cs1", + "O=C1CN(c2nnc(C3CC3)s2)CCN1Cc1ccccc1", + "N#Cc1sc2nc(N3CCOCC3)c3c(c2c1N)CCCC3", + "CCOc1ccc2nc(N3CC(Cn4ccnc4)C3)sc2c1", + "Cc1cc(C(=O)Nc2nc3c(s2)CCCC3)nc(C2CC2)n1", + "Cc1n[nH]c(C)c1NC(=O)CC(c1ccsc1)n1cccc1", + "O=C(CC(c1ccsc1)n1cccc1)NCCc1cnc[nH]1", + "Cc1ccc(C)c(CSc2n[nH]c3nc(=O)c(C)c(C)n23)c1", + "Cc1ccc(-c2cc(C(=O)N(C)Cc3n[nH]c(C)n3)[nH]n2)cc1", + "CC(=O)N1CCN(c2nn3c(C)nnc3c3ccccc23)CC1", + "CC(NC(=O)CCn1cnc2c(N)ncnc21)c1ccccc1", + "Cc1cncnc1N1CCN(c2cccc3[nH]c(=O)[nH]c23)CC1", + "Cc1cc(NC(=O)Nc2ccc(Cn3ccnc3)cc2)nn1C", + "c1cc(OCC2CCCN(c3ccc4nncn4n3)C2)ccn1", + "CCOc1ccc(CNc2cc(-n3ccnc3C)ncn2)cn1", + "COc1ccc(Nc2nc(N3CCCC3)nc3[nH]ncc23)cc1", + "COc1ccccc1N1CCN(c2ncc(C#N)c(N)n2)CC1", + "Cn1cc(-c2ccc(CCNC(=O)c3cn(C)nn3)cc2)cn1", + "Cc1cccc(COc2ccc(CNn3nnnc3N)cc2)c1", + "Cc1nnc(CN2CC3CN(c4ccc(C#N)cn4)CC3C2)o1", + "O=C(c1cc(C2CC2)ncn1)N1CCN(c2ncccn2)CC1", + "Cc1ccc(=O)n(CC2CN(c3ncnc4cc(C)[nH]c34)C2)n1", + "Cc1cc(C)n(CCNC(=O)c2cc(-c3ccccn3)n[nH]2)n1", + "O=C(c1cc2c(nn1)CCC2)N1CCN(c2ncccn2)CC1", + "CCCc1c(C)nc2ncnn2c1SCC(=O)Nc1ccccn1", + "Cc1nc(CN2CCN(c3ccc(-c4cccs4)nn3)CC2)no1", + "CC(C)c1nnc2n1CCN(C(=O)c1cc(-c3cccs3)[nH]n1)C2", + "Cc1cc(C)n(-c2ccc(NCCNC(=O)c3cccs3)nn2)n1", + "CCn1nnc2c(SCC(=O)NCCc3ccccc3)ncnc21", + "Cc1nc(C)c(C(=O)NCCNc2cc(-n3cccc3)ncn2)s1", + "Cn1nnnc1-c1cccc(NC(=O)c2cn(CC3(C)COC3)nn2)c1", + "CN(C(=O)CN1CCCC1=O)C1CCOc2ccc(Br)cc21", + "CC(C)(C)C(=O)NCCC(=O)Nc1nc(-c2ccc(Br)cn2)cs1", + "Cc1nc(C)c(C(=O)N2CCCC(COc3ncc(Br)cn3)C2)s1", + "Cc1cc(CNC(=O)N2CCN(c3ccc(F)cc3Cl)CC2)n[nH]1", + "CNC(=O)C1CN(C(=O)c2c(Cl)cccc2OCC2CC2)C1", + "CC(=O)C1=C(O)C(=O)N(CCN(C)C)C1c1ccc(Cl)cc1", + "COC(=O)c1c(NCCC(C)C)c2cccc(Cl)c2[nH]c1=O", + "O=C(C1CCCC1)N1CCN=C1SCc1ccc(Cl)cc1", + "Clc1cnc(N2CCC(N3CCc4sccc4C3)CC2)nc1", + "O=C(NC1(CCO)CCOCC1)c1cccc2[nH]c(C(F)F)nc12", + "O=S(=O)(Cc1cc(F)ccc1F)Nc1cnn(CC2CCCCO2)c1", + "FC(F)c1nnc2ccc(N3CC4(CCOCC4)C3C3CC3)nn12", + "O=C(Nc1cn(Cc2ccccc2)nn1)N1CCCCC1C(F)F", + "Cc1cnc(C2CCN(C(=O)c3cn(CC(F)(F)F)nc3C)CC2)s1", + "Cn1nccc1-c1ccc(N2CCC(C(=O)NCC(F)(F)F)CC2)nn1", + "CCc1nnc(NC(=O)NC2(c3ccc(F)cc3)CCOCC2)s1", + "Cn1c(C2C(C3CC3)CCN2c2ncnn3cccc23)n[nH]c1=O", + "CCn1cc(NC(=O)N2CCN(c3ccc(C#N)cn3)CC2)cn1", + "O[C@H]1CC(Cn2cccn2)C[C@@H]1Nc1nccc(-n2ccnc2)n1", + "Cn1nc(C2CCN(c3nccc(C#N)n3)CC2)n(C2CC2)c1=O", + "Cn1ncnc1CN1CCC(Cc2nc(-c3ccncc3)no2)C1", + "Cc1cc(C)n(CCNC(=O)c2ccc(C)c(-n3cnnn3)c2)n1", + "COc1cc(N2CCN(c3ncnc4cc(C)[nH]c34)CC2)ncn1", + "Cc1oncc1CN1CCN(c2cc(-n3cccn3)ncn2)CC1", + "O=C(CCCn1cnnn1)N1CCCC1c1nc2ccccc2[nH]1", + "Cc1nnc2c(N3CCCC(COc4ncccn4)C3)nccn12", + "COc1ccnc(N2CCN(c3nccn4nc(C)cc34)CC2)n1", + "CC1(C)CC(C(=O)NCc2coc3ccccc23)C1", + "CCC(=O)NC/C=C1/CCc2ccc3c(c21)CCO3", + "NCCc1ccc(C(=O)NC[C@]23CNC[C@@]2(C(F)(F)F)C3)cc1", + "O=C(CN1CCCCCC1)N/N=C/c1cccc(C(F)(F)F)c1", + "COc1cc(F)cc(CNC(=O)N2CCN(C3CC3)C(=O)C2)c1", + "O=C(NC1CC(=O)N(c2cccc(F)c2)C1)N1CCC(O)CC1", + "Cc1cnc(C(=O)N2CCN(C(=O)C3CCCO3)CC2)c(F)c1", + "O=C(O)CS(=O)(=O)CCN1CCC(c2nc3ccccc3s2)CC1", + "Cc1sc(C(=O)O)cc1CN(C)C(C)c1ccc(S(N)(=O)=O)cc1", + "Cc1ncc(CSSCc2cnc(C)c(O)c2CO)c(CO)c1O", + "Cc1onc(-c2cccnc2)c1C(=O)N1CCCN(C)CC1", + "COc1nc(C)ccc1C(=O)N1CCC(n2ccnc2)CC1", + "O=C(NCc1nc(-c2ccccc2)no1)N1CCCCCC1", + "CCCn1c(NC(=O)[C@H]2CCCC(=O)N2)nc2ccccc21", + "CN(C(=O)NCc1noc(-c2ccccc2)n1)C1CCCC1", + "COc1cccc(N2CCN(C(=O)c3[nH]ncc3C)CC2)c1", + "c1cncc(OC2CCN(Cc3n[nH]c4c3COCC4)C2)c1", + "O=C(Nc1ccc(-n2ccc(=O)[nH]2)cc1)N1CCCCCC1", + "CCC1(C)COCCN1C(=O)c1cc(-n2cccn2)ccn1", + "O=C(N1CCCC1)N1CCN(c2nc3ccccc3o2)CC1", + "COc1cccc(NC(=O)NC2CCCc3nn(C)cc32)c1", + "Cn1cc(-c2cncc(C(=O)NC3CCC(O)CC3)c2)cn1", + "CC(C)CC1C(=O)NCCN1C(=O)c1cc2cnccc2[nH]1", + "c1ccc(-n2ncnc2CN2CCOC3(CCOC3)C2)cc1", + "CC(C)c1ccoc1C(=O)N1CCN(c2cccnn2)CC1", + "Cc1noc(CCNC(=O)NC2CCCc3ccccc32)n1", + "C[C@H](NC(=O)C1CCN(C)C(=O)C1)c1nc2ccccc2[nH]1", + "Cn1cc(-c2ccoc2C(=O)N2CC3CCCC3(N)C2)cn1", + "CCN1CC(C(=O)NCc2nc3ccccc3n2C)CC1=O", + "OC1c2ccccc2CC1n1cc(CN2CCOCC2)nn1", + "Cc1nonc1C(=O)N1CCN(C)C(Cc2ccccc2)C1", + "O=C(NC1CCC(CO)CC1)c1ccc(-c2cn[nH]c2)cn1", + "CC(C)(C)n1cc(C(=O)N2CC(CO)c3ccccc32)nn1", + "O=C(O)C1CCCCN1Cc1cn(Cc2ccccc2)nn1", + "Cc1nc(-c2ccccc2NC(=O)N2CCCCCC2)no1", + "CC(=O)N(C)CC(=O)N1CCCc2c1ccc1c2ncn1C", + "CCC1(C)COCCN1C(=O)c1ccc(-n2cnnc2)cc1", + "CC(C)n1cnnc1CNC(=O)C1CCOc2ccccc21", + "Cc1nc2ccccc2n1CC(=O)N1CC(=O)NCC1(C)C", + "CC(C)c1cc(C(=O)N2CCN(c3ccccn3)CC2)no1", + "CCOc1ccc(C(=O)N2CC(Cn3ccnc3C)C2)cn1", + "O=C(NC1CCN(c2cc(C3CC3)[nH]n2)CC1)c1ccco1", + "COc1ccc(CC(=O)NCc2ccnc(N(C)C)n2)cc1", + "COc1cccc(C(=O)N2CCn3c(nnc3C(C)C)C2)c1", + "CCn1c(=O)c(C(=O)N2CCN(C)CC2)nc2ccccc21", + "CCN1CCN(C(=O)Cn2cnc3ccccc3c2=O)CC1", + "O=C(NC1CCOCC1)N1CC(n2cnc3ccccc32)C1", + "Cc1cc(OC2CN(C(=O)c3c(C)nn(C)c3C)C2)ccn1", + "COc1ccccc1CCC(=O)N1CCn2c(C)nnc2C1", + "Cc1cc(C(=O)Nc2cc(C(C)(C)C)no2)nc(C2CC2)n1", + "CCOc1ncccc1CNC(=O)c1n[nH]c2c1CCCC2", + "Cn1ccnc(N2CCCC(COc3ccncc3)C2)c1=O", + "CCn1nc(C)c(/C=N/NC(=O)c2cccc(OC)c2)c1C", + "COc1ncccc1CN(C)C(=O)c1n[nH]c2c1CCCC2", + "COc1ccc(/C=N/NC(=O)c2cc(C(C)(C)C)[nH]n2)cc1", + "Cc1cc(OC2CCN(C(=O)Cn3cccc3)C2)nc(C)n1", + "COc1ccccc1N1CCN(c2nccn(C)c2=O)CC1", + "CCn1ncc(/C=N/NC(=O)Cc2ccc(OC)cc2)c1C", + "Cc1cc(C(=O)NCC2CCN(c3ccccn3)CC2)no1", + "Cc1ccc(NC(=O)NCCCn2ncccc2=O)c(C)c1", + "Cn1nc2c(c1CNC(=O)c1noc3c1CCCC3)CCC2", + "O=C(Cn1cccc1)NC1CCC(Oc2ncccn2)CC1", + "Cc1nn2c3ccccc3n(C)c2c1C(=O)OCCN(C)C", + "CC(=O)c1cccc(NC(=O)CC(C)n2nc(C)nc2C)c1", + "O=C(Nc1ccccc1)Nc1cnn(CC2CCOCC2)c1", + "O=C(CNC(=O)C1CCCCC1)Nc1nc2ccccc2[nH]1", + "CC(C)c1nnc(C2CCN(C(=O)c3ccccn3)CC2)o1", + "CCN1CCC(NC(=O)c2cnc(-c3ccccn3)s2)CC1", + "Cc1cccc(NC(=O)C2CCCN(Cc3cscn3)C2)n1", + "CCc1nc(N2CCN3C(=O)CCC3C2)c2scc(C)c2n1", + "CN1CCC(N(C)Cc2csc(Nc3ccccc3)n2)C1=O", + "O=C(CN1CCC(Cc2cccnc2)CC1)Nc1nccs1", + "CN(C)c1ncc2c(n1)CCC(NC(=O)Cc1cccs1)C2", + "O=C(N1CC(Cn2cncn2)C1)C1(c2cccs2)CCCC1", + "O=C(NCCN1CCN(c2ccccn2)CC1)c1cccs1", + "O=C1NCCCC1N1CCN(c2nsc3ccccc23)CC1", + "CCCCc1nnc2sc(COc3ccc(C)c(C)c3)nn12", + "COCCn1c(SC(C)C)nnc1-c1c[nH]c2ccccc12", + "CCCc1ccc(C(=O)N2CCN(c3cnsn3)CC2)cc1", + "O=C(NCC1CCN(c2ccccn2)CC1)Nc1cccs1", + "COc1ccccc1N1CCN(c2nnc(C3CC3)s2)CC1", + "Cc1csc(C(=O)N2CCC(Nc3cc(C)ncn3)CC2)c1", + "N#Cc1ccnc(N2CCCC(C(=O)N3CCSCC3)C2)c1", + "Cc1nc(C)c(CN2C3CCC2CC(n2cc(Cl)cn2)C3)s1", + "CC1OCCN(Cc2nc3sc4c(c3c(=O)[nH]2)CCC4)C1C", + "COCCN1CCCC(NC(=O)c2cc3ccncc3s2)C1", + "CC(c1nc2ccccc2s1)N1CCN(CCC(=O)O)CC1", + "Cc1cc(S(=O)(=O)NC(C)CCc2ccccc2)cnc1N", + "CC1CCCN(S(=O)(=O)c2cnn(Cc3ccccc3)c2)C1", + "Cc1cncc2cccc(S(=O)(=O)N3CCCNC[C@@H]3C)c12", + "Cc1nn(CCNC(=O)C2CCOC2)c(C)c1-c1cccs1", + "CN1CCN(C(=O)CC2CSc3ccccc3NC2=O)CC1", + "COc1ccc(CNCCCSc2ncccn2)c(OC)c1", + "CC(C)(C)c1ccc(S(=O)(=O)N2CCc3nc[nH]c3C2)cc1", + "CC(C)CC(=O)Nc1ccc(NC(=S)NC(=O)C2CC2)cc1", + "Cc1cc(C)c(C)c(S(=O)(=O)N2CCc3nc[nH]c3C2)c1C", + "COc1ccccc1CC(=O)Nc1nnc(CC(C)(C)C)s1", + "Cc1cnn(CC2CN(S(=O)(=O)CCc3ccccc3)C2)c1", + "CC(Oc1ccccc1)C(=O)Nc1nnc(CC(C)(C)C)s1", + "CCOCC(=O)NCCn1nc(-c2cccs2)cc1C1CC1", + "O=C1CN(C2CN(C(=O)CSCc3ccccc3)C2)CCN1", + "CN(C1CCN(Cc2ccc(C#N)cc2)C1)S(=O)(=O)C1CC1", + "COc1ccccc1-c1nnc(SCC(=O)C(C)(C)C)n1C", + "COc1ccc(CCNCc2cnc(SC)nc2)cc1OC", + "CCC(C)NC(=O)CCCn1nc(-c2cccs2)ccc1=O", + "CC1(C)Cc2c(sc(NC(=O)N3CCCCC3)c2C#N)CO1", + "CCN(CC)C(=O)c1cccc(NC(=S)NC(=O)C2CC2)c1", + "CC(C)(C)OC(=O)N1CCN(c2nc3ccccc3s2)CC1", + "N#Cc1cccc(CN2CCCN(S(=O)(=O)C3CC3)CC2)c1", + "CC(C)(C)NC(=O)c1ccc(NC(=S)NC(=O)C2CC2)cc1", + "CCOC(=O)c1sc2ncnc(N3CCCC(C)C3)c2c1C", + "CN1CCN(C(CNC(=O)c2ccco2)c2ccsc2)CC1", + "N#Cc1c(NC(=O)CN2CCC(NC(N)=O)C2)sc2c1CCCC2", + "Cc1ccc(NC(=O)NCc2nc3c(s2)COCC3)c(N(C)C)n1", + "CCCCNc1cc(C#N)ccc1S(=O)(=O)NCCc1cn[nH]c1", + "CC(=O)N1CCN(C(=O)CCNc2ncnc3scc(C)c23)CC1", + "CN(C)S(=O)(=O)N(C)C1CN(c2ccc(-c3ccccc3)nn2)C1", + "Cc1ncsc1C(=O)N1CCCC(Oc2nccnc2N(C)C)C1", + "CC(C)c1ccc(-n2nnnc2SCC(=O)N2CCOCC2)cc1", + "Cc1cc2c(N3CCOC(C(=O)N4CCSCC4)C3)nccn2n1", + "Cc1cc(CNC(=O)c2sc(C)nc2C)nc(N2CCOCC2)n1", + "CC(=O)N(C)C1CCN(C(=O)Nc2nc(-c3sccc3C)ns2)CC1", + "CO[C@@]1(NC(=O)CSC[C@@H](N)C(=O)O)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21", + "CC(C)NC[C@H](O)COc1cccc2ccccc12", + "CCC(=O)NCC[C@@H]1CCc2ccc3c(c21)CCO3", + "CCCCCCCc1cc(=O)c2ccccc2n1O", + "CC(C)NCC(O)COc1cccc2ccccc12", + "CC(C)NC[C@@H](O)COc1cccc2ccccc12", + "c1ccc(CN2CC3CCC(C2)C32OCCO2)cc1", + "CCC(=O)NCCC1CCc2ccc3c(c21)CCO3", + "CCCCCCCc1[nH]c2ccccc2c(=O)c1O", + "CC1C(C(=O)O)CCN1S(=O)(=O)c1ccc2c(c1)CC(C)(C)O2", + "CS(=O)(=O)CCc1ccc(NC(=O)C2(C(=O)O)CCCC2)cc1", + "CCOC(=O)CC(=O)N1CCSC1COc1ccccc1OC", + "CC(C)CN(C(=O)c1ccc2c(c1)OCO2)C1CCS(=O)(=O)C1", + "COC(=O)c1c(NC(=O)CCCC(=O)O)sc2c1CCCCC2", + "CC(C)(C)C(O)(CCc1ccc(Cl)cc1)Cn1cncn1", + "O=C(NCCN1CCN(c2ccc(Cl)cc2)CC1)C1CC1", + "Cc1ccc(Cl)cc1N1CCN(C(=O)N2CCCC2)CC1", + "CC(CCCNCCO)Nc1ccnc2cc(Cl)ccc12", + "CNS(=O)(=O)C1CCN(Cc2nnc(-c3ccc(Cl)cc3)n2C)CC1", + "CC(=O)N1CCC2(CC1)CC2N(Cc1ccsc1)C(C)=O", + "Cc1oc(-c2cccs2)nc1CN1CCCC(CCO)C1", + "CCn1ccc2sc(C)c(C(=O)NCCC(C)C)c2c1=O", + "Cc1ccc(SCCC(=O)N2CCC(C(N)=O)CC2)cc1", + "Cc1nc(C)c(CCNS(=O)(=O)c2cc(C)c(C)cc2C)s1", + "COC(=O)c1c(NC(=S)N2CCCC(C)C2)sc2c1CCC2", + "CC(=O)N1CN(C2CCS(=O)(=O)C2)Cc2c1sc1c2CCCC1", + "CCOc1ccc(OCC)c(S(=O)(=O)NCc2sc(C)nc2C)c1", + "CCN1CCC(CNc2ncnc3ccccc23)CC1", + "CC1CC(N)CCN1Cc1cc(-c2ccccc2)n[nH]1", + "Cc1cnn(C2CC3CCC(C2)N3Cc2csc(C)n2)c1", + "CN1CCN(c2ncnc3sc4c(c23)CCCCC4)CC1", + "CCc1cc2c(N3CCN(C4CCC4)CC3)ncnc2s1", + "CC(C)(C)N1CCN(C(=O)c2ccc(-c3nc[nH]n3)nc2)CC1", + "O=C(C1CCc2cn[nH]c2C1)N1CCCC(Cn2ccnn2)C1", + "O=C(NCCNc1ccc(-n2cccn2)nn1)C1CCCCC1", + "Cc1cc(C)n(CCNC(=O)c2ccc(N3CCCC3)nn2)n1", + "Cc1ccccc1NC(=O)Nc1cnc(N(C)C)nc1N(C)C", + "CCOCCn1c(-n2nc(C)c(C)c2C)nc2c1c(=O)[nH]c(=O)n2C", + "CCc1cc(N2CCN(c3ccnc(C)n3)CC2)nc(SC)n1", + "Cc1nc(N2CCCC2)cc(N2CCN(c3nccs3)CC2)n1", + "C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)OCC[C@H]21", + "CC1CN(C(=O)CCOc2ccccc2Br)CCN1CCO", + "CC(O)C(=O)N1CCN(C(C)(CO)c2ccc(Br)cc2)CC1", + "Cc1ccc(C(=O)C(C)CN2CCCCC2)cc1", + "CS(=O)(=O)C1CCN(C(=O)C2(c3cccs3)CCCCC2)C1", + "CCOc1ccccc1S(=O)(=O)N1C2CCC1CC(SC)C2", + "Cc1ncnc(N2CCN(C(=O)NC3CCCCC3)CC2)c1F", + "CC(C)(C)c1ccc(C(=O)N2CCNCC(O)C2)cc1", + "CC1CCCCC1CNC(=O)c1noc2c1CCCC2", + "CC(C)OC1CCN(C(=O)CCc2cccnc2)CC1", + "CCO[C@@H]1CCCC[C@H]1NC(=O)c1ncc(C)cc1C", + "COc1ccc(CCC(=O)N(C)C2CCNCC2)cc1", + "Cc1cc(C2CCCN2C(=O)C2CCCCCC2)on1", + "COc1ccc(C2C(CNC(C)=O)CCCN2C)cc1", + "Cc1ccccc1NC(=O)CN1CCCC1CC(C)O", + "CN(C)CCOc1cccc(NC(=O)C2CCCC2)c1", + "CN(C(=O)[C@H](N)CCc1ccccc1)C1CCOCC1", + "CCc1c(C)[nH]c2c1C(=O)C(CN1CCOCC1)CC2", + "CC(C)(C)OC(=O)NC1CCN(Cc2ccccc2)C1", + "CC(C)(C)OC(=O)N1CCNC[C@H]1Cc1ccccc1", + "CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)CC1", + "CC(C)(C)OC(=O)N1CCN[C@H](Cc2ccccc2)C1", + "CC(C)(C)OC(=O)N1CCN[C@@H](Cc2ccccc2)C1", + "CC(C)(C)OC(=O)N1CCC(N)(c2ccccc2)CC1", + "CC(C)(C)OC(=O)N[C@@H]1CCN(Cc2ccccc2)C1", + "CC(C)(C)OC(=O)N1CCNC[C@@H]1Cc1ccccc1", + "Cc1ccc(S(=O)(=O)N2CC3CCN(C)CC3C2)c(C)c1", + "CC(C)N(CC(N)=O)C(=O)c1csc(C2CCCCC2)c1", + "CC1(C)CC2CC(C)(CN2S(=O)(=O)c2cccc(N)c2)C1", + "Cc1ccc(C)c(CN2CCN(S(=O)(=O)C3CC3)CC2)c1", + "O=C(NCC1CCN(C2CCOCC2)CC1)c1cccs1", + "O=C(c1ccsc1)N1CCCCC1CCN1CCOCC1", + "O=C(NCC1CCCO1)NCC1(c2ccsc2)CCCC1", + "CC(=O)N(C)C1CCN(C(=O)Nc2nc3c(s2)CCCC3)CC1", + "Cc1nn2c(CNC3CCOC4(CCOCC4)C3)c(C)nc2s1", + "NC(=O)NC(CC(=O)N1CCC(N2CCCC2)C1)c1cccs1", + "Cc1cc(C)c(S(=O)(=O)NCC(C)n2nc(C)nc2C)c(C)c1", + "CC(C)N(C(=O)CSc1ccc(NC(=O)C2CC2)nn1)C(C)C", + "CCCCS(=O)(=O)N1CCN(Cc2nc3ccccc3[nH]2)CC1", + "Cn1cnnc1C1CCN(c2nccc(C(C)(C)C)n2)CC1", + "Cc1nccc(N2CCN(Cc3c(C)nn(C)c3C)CC2)n1", + "CC(C)N1CCN(c2ccc3nnc(C4CCC4)n3n2)CC1", + "Cc1nn(C)c(-n2cccn2)c1C(=O)N[C@@H]1CCC[C@H]1N(C)C", + "CCn1cc(CN2C[C@H](OC)C[C@H]2c2nnc3n2CCC3)cn1", + "CCn1nc(C)c(C(=O)N2CCCC(Cn3ccnn3)C2)c1C", + "c1nc(N2CCC(CCN3CCOCC3)CC2)c2cn[nH]c2n1", + "CCn1c(C)nnc1CN1CCN(c2cncc(OC)c2)CC1", + "Cc1noc(CN2CCN(c3cc(C(C)(C)C)ncn3)CC2)n1", + "CC(C)(C)c1cn(C2CC3CCC(C2)N3Cc2nnco2)nn1", + "Cc1noc(C)c1CN1CCN(c2nccc(N(C)C)n2)CC1", + "Cc1nc2ncnn2c(N2CCC(N3CCC(O)C3)CC2)c1C", + "CCc1c(C)nc(C)nc1N1CCN(Cc2nnc(C)o2)CC1", + "C1CCCN(c2nc3nonc3nc2N2CCCCCC2)CC1", + "COCCn1c(-c2ccnn2C)nnc1N1CCN2CCOCC2C1", + "CCC(C)[C@@H](CO)NC(=O)C1CCN(c2ccc3nnnn3n2)CC1", + "CCCCOc1ccc(S(=O)(=O)NCC2CCCO2)cc1C", + "CCOc1ccc(OCC)c(S(=O)(=O)N2CCCCCC2)c1", + "CCOc1cc(S(=O)(=O)NC2CCCC2)c(OCC)cc1C", + "O=S(=O)(c1ccc(C2CCCCC2)cc1)N(CCO)CCO", + "CN(CCC1CCCCN1C)C(=O)C1CCC(C(F)(F)F)NC1=O", + "CC(C)CC(=O)N1CCC(NC(=O)[C@H]2CC2(C)C)CC1", + "COC1CCC(CNC(=O)C2NCC23CCCC3)CC1", + "CN(C)CCOCC(=O)NC12CC3CC(CC(C3)C1)C2", + "COc1c(C)ncnc1N1CCC(CN(C)C(C)C)CC1", + "Cc1c(C(C)NC(=O)N(C)CC2CCCCC2)cnn1C", + "CCN(CC)S(=O)(=O)c1cnccc1N1CCN(C(C)C)CC1", + "CCCCCCC1OC23OC1CCC2CCC(O)C3O", + "CCCS(=O)(=O)N1CCC(C(=O)NC2CCCCC2C)CC1", + "O=c1[nH]c(-c2ncccn2)nc2cc(-c3ccc(Cl)cc3Cl)sc12", + "O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccc(Br)cn1)c1ccco1", + "O=C(Nc1nc2c(s1)COc1ccccc1-2)c1ccccc1Cl", + "Fc1cc(F)cc(Cc2nc3nccc(-c4ccccn4)n3n2)c1", + "C[C@@H](NC(=O)c1ncnc(N)c1Cl)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1", + "CS(=O)(=O)Oc1ccc2c(NC(N)=O)c(C(=O)c3ccc(Cl)cc3Cl)oc2c1", + "N#Cc1c(NCc2ccccc2)sc(C(=O)c2ccc(Cl)s2)c1N", + "O=C(CSc1ccnc2cc(Cl)ccc12)c1ccccc1", + "O=C(N/N=C/c1ccc(Sc2ccccn2)o1)c1cccc(F)c1", + "O=C(CN1N=C2Sc3ccccc3N2CC1=O)c1ccc(F)cc1", + "Fc1ccccc1-c1nnc(CCc2nc(-c3ccccn3)no2)o1", + "Cc1ccc(-c2nnc(Cc3nc(-c4ccccn4)no3)o2)cc1F", + "O=C(NCc1nnnn1-c1ccc(F)cc1)c1cc2ccccc2o1", + "Cc1ccccc1NC(=O)c1nnn2c1c(=O)[nH]c1cc(F)ccc12", + "Cc1cccc(-n2ncc3c2ncn2c(-c4ccco4)nnc32)c1", + "N#Cc1ccccc1Cn1c(-c2nonc2N)nc2ccccc21", + "O=C(Cn1nnc(-c2ccccc2)n1)N/N=C/c1ccccc1C(F)(F)F", + "O=C1CN(c2ncnc3ncccc23)CCN1c1ccnc(C(F)(F)F)c1", + "Nc1sc(-c2ccccc2)cc1C(=O)Nc1ccc(F)cc1", + "Cc1nc(-c2ccc(C(=O)Nc3ccccc3F)cc2)cs1", + "O=C(NCc1ccc(F)cc1)c1ccc(-c2ccsc2)nc1", + "O=C(Nc1ccccc1O)c1cccc(Oc2cnccn2)c1", + "Cn1ccc(Cn2cnc3c(oc4ccccc43)c2=O)cc1=O", + "COc1ccc2[nH]c(O)c(-c3[nH]c4ccccc4c3N=O)c2c1", + "Nc1nc2cc3c(cc2cc1C(=O)Nc1ccccc1)OCO3", + "O=C(Nc1ccccc1C(=O)Nc1ccncc1)c1ccco1", + "O=c1ccc(-c2ccc3c(c2)OCO3)nn1Cc1cccnc1", + "Cc1nc(NC(=O)c2ccccc2)nc2cc3c(cc12)OCO3", + "C[C@H](NC(=O)/C(C#N)=C/c1cccc(Br)n1)c1ccccc1", + "O=C(N=c1c(Cl)cn(O)cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1", + "N#Cc1cnc(N2CCCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)c(Cl)c1", + "Fc1ccc(-c2ccc(CNCc3ccncc3)o2)cc1Cl", + "O=C(O)CCc1nc2c(=O)[nH]c(SCC(=O)Nc3cccc(Cl)c3)nc2[nH]c1=O", + "NS(=O)(=O)Cc1ccc(C(=O)Nc2cc(-c3cc(F)cc(F)c3)[nH]n2)cc1", + "Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1", + "Cn1c(=O)c2c(SCc3cccc(C(F)(F)F)c3)ccnc2n(C)c1=O", + "Cc1c(C(=O)Nc2ccc(F)cc2)sc2nc3n(c(=O)c12)CCC3", + "Cc1ccc(N2CC(c3nc(-c4cccs4)no3)CC2=O)cc1F", + "O=C(NCCc1csc(-c2ccccc2)n1)c1ccc(F)cn1", + "O=C(NCc1cccnc1-c1cccs1)Nc1ccccc1F", + "Cc1ccccc1-c1nnc(NC(=O)Cc2ccc(F)cc2)s1", + "O=C(c1ccsc1)N1CCCn2cc(-c3ccccc3F)nc21", + "Cc1nc(-c2cccc(NC(=O)c3cc(C)c(F)cn3)c2)cs1", + "COC(=O)C1=C(N)Oc2cc(C)oc(=O)c2C1c1ccccc1F", + "O=C(O)c1ccccc1Nc1ccnc(Nc2cccc(O)c2)n1", + "COC(=O)c1ccccc1NC(=O)c1ncn(-c2ccccc2)n1", + "Cn1cccc1-c1noc(CNC(=O)c2cc3ccccc3o2)n1", + "O=C(Cn1cnc2ccccc2c1=O)NNC(=O)c1ccccc1", + "CC(C)Oc1ccc2c(=O)c3cc(C(=O)O)ccc3oc2c1", + "COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1OC", + "COc1cc2oc(-c3ccccc3)cc(=O)c2c(O)c1OC", + "COc1ccc(-c2coc3cc(OC)cc(O)c3c2=O)cc1", + "COc1cc(O)c2c(=O)c(OC)c(-c3ccccc3)oc2c1", + "Cc1ccc(-c2ncccc2CNS(=O)(=O)c2ccc(Br)s2)cc1", + "O=C(O)[C@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(Br)cc1", + "Cc1ccnc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)c1", + "O=C(NCCSc1ccccc1)c1cc(-n2cnnc2)ccc1Cl", + "Cc1ccccc1NC(=O)CSc1n[nH]c(-c2ccc(Cl)cc2)n1", + "O=c1[nH]c(C2CCOCC2)nc2cc(-c3ccc(F)cc3)sc12", + "O=C(NCC(CO)c1ccc(F)cc1)c1nsc2ccccc12", + "Fc1ccccc1COc1ccccc1CNc1nccs1", + "O=c1c2c3c(sc2ncn1Cc1ccc(F)cc1)CCCC3", + "Cc1[nH]c2ccccc2c1SCC(=O)Nc1ccc(F)cc1", + "COc1ccc(-n2nnc(C(=O)Nc3ccccc3F)c2C)cc1", + "O=C(Cc1ccccc1F)NCC(=O)Nc1nc2ccccc2[nH]1", + "N#Cc1cccc(C(=O)N2CCCC(Oc3ncc(F)cn3)C2)c1", + "O=C(Cn1cccc1)N1CCc2nc3ccc(F)cn3c(=O)c2C1", + "Cc1ccc(CC(=O)Nc2cccc(-n3ccc(C(=O)O)n3)c2)o1", + "COc1ccc(C(=O)Nc2cc(-c3cccnc3)no2)c(OC)c1", + "Cc1ccc(=O)n(CCNC(=O)c2cc(=O)c3ccccc3o2)n1", + "COc1ccc(-n2nnc(C(=O)O)c2-c2ccccc2)cc1OC", + "Cn1nc(CNC(=O)c2ccc3c(c2)OCO3)cc1-c1ccco1", + "NC(=O)CN1C(=O)C(O)(CC(=O)c2ccccn2)c2ccccc21", + "CCOC(=O)c1ccc(-c2ccc(/C=N/NC(=O)CC#N)o2)cc1", + "COc1ccccc1CNC(=O)c1c(O)nc2ccccn2c1=O", + "CCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)c1ccco1", + "CN(CCO)c1nc(-c2ccccc2)c2cc(Br)ccc2n1", + "CCn1c(SCC(=O)N/N=C/c2ccco2)nnc1-c1ccc(Br)cc1", + "O=C(COc1ccc(Br)cc1)N1CCCc2ccccc21", + "COc1ccc(N2C(=O)CSC2c2cccc(Br)c2)c(OC)c1", + "COC(=O)c1c(NCc2c(C)noc2C)c2cccc(Cl)c2[nH]c1=O", + "Clc1nc(NCc2ccccc2)nc(NCc2ccccc2)n1", + "O=C(O)c1cnn(-c2cccc(NC(=O)C3CCCOC3)c2)c1C(F)(F)F", + "COC(=O)c1cnn(CC(=O)NC2(c3ccc(OC(F)(F)F)cc3)CC2)c1", + "C[C@H]1COC2(CCN(c3nc(=O)c4cc(C(F)(F)F)cc([N+](=O)[O-])c4s3)CC2)O1", + "CC1COC2(CCN(c3nc(=O)c4cc(C(F)(F)F)cc([N+](=O)[O-])c4s3)CC2)O1", + "Cc1cccc2nnc(N3CCN(C(=O)c4ccc(C(F)(F)F)s4)CC3)n12", + "Cc1ccc(C(=O)N2CCN(c3nnc4ccc(C(F)(F)F)cn34)CC2)s1", + "CC(Cn1ncc2ccccc21)C(=O)Nc1ccc(F)cc1", + "CC[C@H](N)c1nc2cccc(F)c2c(=O)n1-c1ccccc1", + "N#Cc1ccc(F)c(CSc2nc(O)cc(=O)n2C2CCCC2)c1", + "O=C(c1csc(-c2ccc(F)cc2)n1)N1CCN(C2CC2)C(=O)C1", + "CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1", + "COc1ccc(C(=O)NCC(c2cccs2)n2cccn2)cc1F", + "CCOc1cn(-c2ccc(F)cc2)nc1C(=O)NCc1cccs1", + "Cc1cnc2c(c1SCc1ccccc1F)c(=O)n(C)c(=O)n2C", + "Cc1nc(-c2ccco2)sc1CNC(=O)NCc1ccc(F)cc1", + "Cn1nccc1-c1ccc(CNC(=O)CSc2ccc(F)cc2)o1", + "O=S(=O)(c1cccc(-c2ccccc2)c1)N1CCCn2ncnc21", + "Cc1nc(C(=O)Nc2ccc3ncn(C4CC4)c(=O)c3c2)c(C)s1", + "COc1cc(C2NN=C3SC=C(c4ccccc4)N3N2)ccc1O", + "Cc1csc(C(=O)NCCn2ccn3nc(-c4ccco4)cc23)c1", + "Cc1nn(CC(=O)NC2CC2)c(=O)c2nc(-c3ccccc3)sc12", + "CCCC(=O)Nc1ccc(NC(=O)c2ccc3nsnc3c2)cc1", + "Cc1cc(=O)n(CC(=O)NCc2cccnc2-c2cccs2)cn1", + "Cc1cc(=O)n(CC(=O)Nc2ccccc2-c2csc(C)n2)cn1", + "Cc1nccc(OC2CCN(C(=O)c3nc4ccccc4s3)C2)n1", + "Cc1ccc(=O)n(CC2CN(C(=O)c3ccc4ncsc4c3)C2)n1", + "COC(=O)c1ccc(CSc2nnnn2Cc2ccccc2)cc1", + "CCc1ccc(C(=O)NC(=S)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1", + "CCCC(=O)NC(=S)Nc1cccc(-c2nc3ncccc3o2)c1", + "Cc1nc(C)c(C(=O)N2CCc3nc4ccccn4c(=O)c3C2)s1", + "CCOC(=O)CSc1nnc(-c2cccnc2)n1-c1ccccc1", + "Cc1cccn2c(=O)nc(SCC(=O)N(C)c3ccccc3)nc12", + "Cc1ccc(OCc2nn3c(-c4ccoc4C)nnc3s2)cc1C", + "CNC(=O)NC(=O)CSc1ncnc2scc(-c3cccc(OC)c3)c12", + "CN1C(=O)c2sccc2N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21", + "O=C(NCc1ccccc1Cn1cncn1)Nc1cn[nH]c1-c1nccs1", + "CN(c1ncc(Cl)cn1)C1CCN(C(=O)c2ccc(C(F)(F)F)nc2)CC1", + "O=C(Nc1ccc(=O)n(Cc2ccccc2Cl)c1)C1CCS(=O)(=O)C1", + "COc1cccc(CNc2ncn[nH]2)c1OCc1ccc(Cl)cc1", + "O=C(NCCn1cc(-c2ccoc2)cn1)NCc1ccc(Cl)cc1", + "O=C(CN1CCN(c2cccc(Cl)c2)C1=O)NCc1cccnc1", + "CCCc1c(C(=O)NCc2ccco2)nnn1-c1ccc(Cl)cc1", + "Cc1nc(C2CN(C(=O)Cc3c[nH]c4ccc(Cl)cc34)CCO2)no1", + "Cc1nc(-c2cc(S(=O)(=O)NCC(=O)NCc3ccccc3Cl)c(C)s2)no1", + "Cc1ccccc1CSc1nnc(Cc2ccc(Cl)cc2)n1N", + "CN1CCN(c2ncnc3scc(-c4ccccc4Cl)c23)CC1", + "CCCS(=O)(=O)c1nc2ccccc2n1Cc1ccccc1F", + "CCOC(=O)c1ccc(NC(=S)NCc2ccc(F)cc2)cc1", + "NC(=O)c1c(NC(=O)Cc2ccc(F)cc2)sc2c1CCCC2", + "Cc1cc2cc(CNS(=O)(=O)c3ccc(F)cc3)ccc2n1C", + "Cc1cnc(C(=O)Nc2cccc(-c3nc(C)c(C)[nH]3)c2)cn1", + "O=C(c1ccc2nnnn2c1)N1CCCC1Cc1ccccc1", + "O=C(Cn1cc(-c2cnc3ccccc3c2)nn1)N1CCCC1", + "c1ccc(C2(c3nc(-c4ccncn4)no3)CCNCC2)cc1", + "Cc1cnc(C)c(N2CC(c3nc(-c4ccccc4)no3)C2)n1", + "Cc1cn(-c2ccc(NC(=O)Nc3ccccc3C)cc2)nn1", + "Nc1nc(NCc2ccccc2)nc(-c2ccccc2CO)n1", + "O=C(NCc1cccc2ccccc12)N1CC(n2nccn2)C1", + "CC(NC(=O)Cn1nnc(-c2ccccc2)n1)c1ccccc1", + "Cc1cc(C)cc(NC(=O)Cc2nc(-c3ccccn3)n[nH]2)c1", + "O=C1CN(c2nccn3nccc23)CCN1Cc1ccccc1", + "O=C(NCc1nnc2n1CCCC2)c1ccc2ccccc2n1", + "Cc1ccc(NC(=O)Nc2cccn3nc(C4CC4)nc23)cc1", + "Nc1c(C(=O)NCc2ccccc2)nnn1Cc1ccccc1", + "O=C(Nc1cccc(-c2ccc3nncn3n2)c1)C1CCCC1", + "O=C(NCCn1cccc1)c1cccc(Nc2ncccn2)c1", + "c1ccc(-c2noc(N3CCN(c4ccccn4)CC3)n2)cc1", + "Cc1cc(C(=O)NCc2nc3ccccc3[nH]2)nc(C2CC2)n1", + "c1cnc(N2CC3CN(c4nc5ccccc5o4)CC3C2)nc1", + "Cc1ccc(=O)n(CC2CN(c3cnc4ccccc4n3)C2)n1", + "CC(C)NC(=O)c1nnn(-c2ccccc2)c1-c1cccnc1", + "CCc1ccc(-n2cc(C(=O)NCc3ccncc3)nn2)cc1", + "Cc1ccc(N2CC(N(C)C(=O)c3ccc(C#N)cc3)C2)nn1", + "COc1ccc(C(=O)N2CCc3nc4cc[nH]n4c(=O)c3C2)c(OC)n1", + "Nc1ncc(-c2ccnc(Nc3ccncc3)n2)c(CC2CC2)n1", + "Nc1ncnc2c1c(-c1cnc3[nH]ccc3c1)nn2C1CCCC1", + "Cc1cc(N)n(-c2ncnc3c2cnn3-c2cccc(C)c2C)n1", + "Cc1cc(C)n(-c2nc3c(N)ncnc3n2Cc2ccccc2)n1", + "Cc1cc(N2CC(n3c(C)nc4ccccc43)C2)n2ncnc2n1", + "O=C(O)C1CCN(C(=O)c2ccc(Oc3ccccc3)o2)CC1", + "COc1ccc(CNC(=O)c2ccc3c(c2)OCO3)c(OC)c1", + "COc1cccc(OC)c1C(=O)NCc1ccc2c(c1)OCO2", + "NC(=O)C1(NC(=O)c2ccc(Cl)c3ncccc23)CCCCC1", + "O=C(NCc1ccccc1Cl)c1cc(C2CCOCC2)ncn1", + "Cc1noc(C)c1CC(=O)NCCn1ccc2c(Cl)cccc21", + "O=C(Cn1cnc(-c2ccc(Cl)cc2)cc1=O)NC1CCCC1", + "Cc1ccc(C(=O)NCCNC(=O)Cc2ccc(Cl)cc2)cn1", + "Cc1ccc(=O)n(CC2CN(C(=O)Cc3ccc(Cl)cc3)C2)n1", + "Cc1cc(OCc2ccc(C(=O)N3CCOCC3)o2)ccc1Cl", + "Clc1ccc(SCCN2CCc3ccccc3C2)cc1", + "Cc1c(C(=O)N2CCN(CC(F)(F)F)CC2)cnn1-c1nn2cccc2c(=O)[nH]1", + "CC1COc2ccccc2CN1C(=O)c1csc(C2CC2)n1", + "COc1ccc2c(=O)cc(-c3nc(C(C)C)cs3)[nH]c2c1C", + "Cc1cc(C)cc(N2CCC(NC(=O)c3cccs3)C2=O)c1", + "Cc1ccc(S(=O)(=O)N/N=C(\\c2ccccc2)C2CC2)cc1", + "NS(=O)(=O)c1ccc(CCNCC#Cc2ccccc2)cc1", + "O=C(Nc1ccccc1C(=O)N1CCCCC1)c1cccs1", + "O=C(c1ccsc1)N1C2CCC1CC(Oc1cccnc1)C2", + "O=C(Cc1ccc(NC(=O)C2CC2)cc1)NCc1cccs1", + "CC(=O)c1sc(NC(=O)c2ccc3c(c2)CCCC3)nc1C", + "CCCN1C(=O)CCc2cc(NC(=O)c3cccs3)ccc21", + "COC(=O)CSc1nc(-c2ccccc2)nc2c1CCCC2", + "Cc1ccc(C)c(CSC2=NCCN2C(=O)c2ccco2)c1", + "CCn1c(C(=O)NCc2ccccc2OC)cc2sccc21", + "CC(Cc1cc2ccccc2o1)NC(=O)NCc1cccs1", + "Cc1csc(C(=O)NCC(O)c2cn(C)c3ccccc23)c1", + "O=C(c1cccs1)N1CCN(C(=O)C2CC2c2cccs2)CC1", + "CCCN(Cc1ccsc1)S(=O)(=O)c1cccc2cccnc12", + "Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccc3ncsc3c2)c1C", + "COC(=O)c1c(NC(=S)NCc2ccccc2)sc2c1CCC2", + "Cc1cc(C)c(S(=O)(=O)Nc2nc3c(C)cccc3s2)c(C)c1", + "Clc1ccc(N2CCN(c3ccnc(C4CC4)n3)CC2)cc1", + "Clc1cccc(N2CCN(c3ncnc4c3CCC4)CC2)c1", + "Clc1ccccc1N1CCN(c2cc(C3CC3)ncn2)CC1", + "CCn1ncc(Cl)c1C(=O)Nc1ccc(C(=O)N2CCOCC2)cc1", + "CCn1nc2c(cc1=O)CN(C(=O)NC(C)c1c(F)cncc1F)CC2", + "COc1cc(N2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)nc(OC)n1", + "COc1cc(CNC(=O)c2ncc(F)cc2C)cc(OC)c1OC", + "CC1=C(C(=O)OC2CCCC2)C(c2cccc(I)c2)NC(=O)N1", + "CC(CNC(=O)c1ccc2[nH]c(=O)n(C)c2c1)Cc1cccs1", + "Cc1cn2c(=O)cc(CNC(CO)c3ccccc3C)nc2s1", + "COc1ccc2nc(SCc3ncc(C)c(OC)c3C)[nH]c2c1", + "Cc1ccc(C)c(OCC(=O)NNC(=S)Nc2ccccc2)c1", + "CC(=O)N1CCc2ccc(NC(=O)NCc3cccs3)cc2C1", + "Cc1csc(C(=O)NCCn2nc(C)c(-c3ccco3)c2C)c1", + "Cc1ccc(NC(=O)CCC(=O)N/N=C/c2cccs2)cc1C", + "CCCn1cc(SCC(=O)Nc2cc(C)on2)c2ccccc21", + "CCCc1nnc(NC(=O)c2oc3cc(C)c(C)cc3c2C)s1", + "Cc1cccc(OCC(=O)NNC(=S)NCc2ccccc2)c1", + "CCC(C(=O)N1CCN(c2nccs2)C(=O)C1)c1ccccc1", + "CCC(=O)Nc1ccc(/C(C)=N/NC(=O)c2ccc(C)s2)cc1", + "Cc1csc(C(=O)NCC(c2ccco2)n2nc(C)cc2C)c1", + "O=C(NCCc1ccncc1)c1ccc(OC2CCSC2)nc1", + "COCCNC(=O)CCc1csc2nc(-c3ccccc3)cn12", + "CC(C)Oc1ccccc1C(=O)NC(=S)NCc1cccnc1", + "Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccn3nccc3c2)c1C", + "CSc1cccc(NC(=O)c2cc(C3CCOCC3)ncn2)c1", + "Cc1oc(-c2ccco2)nc1CC(=O)N1CCN(C(=O)Cn2cnnn2)CC1", + "CN1CCOC(c2ccccc2)c2ccccc2C1", + "OC(c1ccccc1)(c1ccccc1)[C@@H]1CCCN1", + "C[C@H]1[C@H](O)CN1C(c1ccccc1)c1ccccc1", + "C[C@@H]1[C@@H](O)CN1C(c1ccccc1)c1ccccc1", + "OC(c1ccccc1)(c1ccccc1)[C@H]1CCCN1", + "O=S(=O)(c1ccc2c(c1)OCCCO2)N1CCC(c2ccsc2)C1", + "COc1ccc2c(c1)C=C(C(=O)N1CCC(C(=O)O)CC1)CO2", + "COc1cc(/C=C/C(=O)N2CCC=CC2=O)cc(OC)c1OC", + "COCCN(Cc1ccoc1)C(=O)C1COc2ccccc2O1", + "COc1ccccc1OCc1ccc(C(=O)N2CCOCC2)o1", + "O=C(CSCc1ccccc1)NCC1(c2ccsc2)CC1", + "CSc1ccccc1C(=O)N1CCC(c2cccs2)CC1", + "CSc1ccccc1NC(=O)C1(c2cccs2)CCCC1", + "O=C(NCCc1ccc(-c2cccs2)s1)C1CC=CCC1", + "CCSc1ccccc1C(=O)NCC1(c2ccsc2)CC1", + "O=c1ccc(C2CC2)nn1C1CCC(Nc2ncc(Br)cn2)CC1", + "O=C(Cn1cnnn1)N1CCN(C(=O)NC2CCc3c(Cl)cccc32)CC1", + "CN(Cc1nnc(-c2ccccc2O)o1)C1CCC(C(F)(F)F)CC1", + "Cc1cc(CN2CCCC(COc3ncccc3C(F)(F)F)C2)on1", + "O=C1CN(C2CN(C(=O)CCc3ccc(C(F)(F)F)cc3)C2)CCN1", + "Cc1ccccc1-c1nc(C(=O)N2CCOCC(C)C2)cs1", + "COc1ccccc1-c1nc(C(=O)NC2CCCCC2)cs1", + "CCOC(=O)c1c(N)sc2c1CCN(Cc1ccccc1)C2", + "COc1ccc(-c2nc(=S)c3c(n2CCO)CCCC3)cc1", + "COc1ccc(OCCSc2nc(C)nc3c2CCC3)cc1", + "CCOc1ccc(NC(=O)CN2CCc3sccc3C2)cc1", + "CC/C(=N/NC(=O)c1csc2c1CCCC2)c1ccc(C)o1", + "CN(Cc1ccc2c(c1)OCCO2)Cc1csc(C2CC2)n1", + "CSc1ccc(C(O)CNC(=O)NCc2ccccc2)cc1", + "CC(C)(C)c1ccc(C(=O)NC(=S)NCc2ccco2)cc1", + "O=C(Cc1cccs1)NC1CCC(Oc2ccccn2)CC1", + "O=C(CSC1CCCC1)NCc1ccnc(-c2ccco2)c1", + "Cc1cccc(OC2CCN(C(=O)Cc3cccs3)CC2)n1", + "Cc1nc(COc2ccccc2)sc1C(=O)NC1CCCC1", + "Cc1cccc(OCC(=O)Nc2nc3c(s2)CCC(C)C3)c1", + "Cc1ccc(OCCCSc2nc(=O)c3c([nH]2)CCC3)cc1", + "CC(Cc1ccc2c(c1)CCO2)NC(=O)NCc1cccs1", + "COc1ccc(C(=O)NC2CCN(Cc3ccsc3)C2)cc1", + "CCOC(=O)c1c(-c2ccco2)csc1NC(=S)NC1CCCC1", + "O=C(Cc1cc(-c2ccccc2)on1)N1CCOCC1CCO", + "COc1ccccc1-c1cc(C(=O)N2CCOCCC2C)no1", + "COc1cccc2c1N(C(=O)COCc1cc(C)on1)CCC2", + "CCCc1nc(C(=O)N2CC(C)Oc3ccc(OC)cc32)co1", + "O=C1CC(Cc2ccc(C(=O)N3CCC[C@@H]3CO)cc2)C(=O)N1", + "COC(=O)COc1ccc(NC(=O)C(C)CN)c2ccccc12", + "O=c1[nH]n(CC2COC3(CCCCC3)O2)c(=O)c2ccccc12", + "O=C(CCn1[nH]c(=O)c2ccccc2c1=O)OC1CCCCC1", + "COc1ccccc1CNC(=O)Cn1cc(OC)c(=O)cc1C", + "COc1ccc(NC(=O)NCCOc2ccccc2)c(OC)c1", + "CCCOc1cccc(C(=O)NCCNC(=O)c2ccco2)c1", + "CC(=O)Nc1ccc(NC(=O)C2CC(C)=CCC2C(=O)O)cc1", + "Cc1ccccc1OCC(=O)NCCCNC(=O)c1ccco1", + "COc1cc(C(=O)N/N=C/c2ccc(C)o2)ccc1OC(C)C", + "CC1CCN(C2CC(=O)N(c3ccc4c(c3)OCO4)C2=O)CC1", + "CC1CN(C(=O)CCN2C(=O)c3ccccc3C2=O)CC(C)O1", + "COC1(CNC(=O)CN2C(=O)CCC2=O)Cc2ccccc2C1", + "COc1ccc(OCC(=O)Nc2onc3c2CC(C)CC3)cc1", + "CNC(=O)C1CCCCN1C(=O)Cc1csc(-c2cccnc2)n1", + "CS(=O)(=O)C1CCN(c2nc(-c3cccnc3)nc3c2CCC3)C1", + "CSCCNC(=O)c1cc(-c2ccco2)nc2c1cnn2C(C)C", + "Cc1ccc(C(=O)NC(C)C2CN(C(=O)c3ccc(C)s3)C2)nn1", + "NC(=O)c1nc(Nc2ccccc2)sc1NC(=O)C1CCCCC1", + "O=C(c1onc2c1CCCC2)N1CC2CN(c3nccs3)CC2C1", + "Cc1nn(C)c(C)c1CN(C)S(=O)(=O)c1cccc2cccnc12", + "CC(=O)Nc1c(-c2ccccn2)nsc1C(=O)N1CCC(C)CC1", + "Cc1cc(=O)nc(SCC(=O)N2CCN(c3ccccc3)CC2)[nH]1", + "CCC(C)NC(=O)Cn1cnc2c(sc3nc(C)cc(C)c32)c1=O", + "Cc1cccc(S(=O)(=O)NCCCc2cnc3cc(C)nn3c2)c1", + "CC(C)Cc1nnc(NC(=O)COc2cccc3c2ccn3C)s1", + "Cc1cccnc1NC(=O)CC1CSc2nc(C(C)C)cc(=O)n21", + "CCOC(=O)C(CC)Sc1nnc(-c2c[nH]c3ccccc23)n1C", + "Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1", + "Cc1cccc2sc(N3CCCCC3c3cnn(C)c3)nc12", + "Cc1cc(C)cc(-c2nnc3sc(C4CCCCC4)nn23)c1", + "Cc1cccc(NC2=NC(=S)N(CC#N)C23CCCCC3)c1", + "CCc1cc(N2CCC(n3c(=O)[nH]c4cccnc43)CC2)ncn1", + "Cc1c(C(=O)N2C[C@@H]3C4C=CC(C4)[C@@H]3C2)nnn1-c1cnn(C)c1", + "Cc1cc(NC[C@H]2CC[C@@H](c3nc(C4CC4)n[nH]3)O2)c(C#N)cn1", + "Cc1cc(NC(=O)N2CCCC(c3cn[nH]c3)C2)cn2ccnc12", + "Cc1cc(C(=O)NCCc2nnc(-c3ccccc3)n2C)n(C)n1", + "CC(C)c1c(-c2cnn(C(C)(C)C)c2)nc2c(C#N)c[nH]n2c1=O", + "c1ccc2oc(N3CCN(Cc4nnc5n4CCC5)CC3)nc2c1", + "Cc1cnc(N2CCC(COc3ccc4nccn4n3)CC2)nc1", + "Cc1cc(N2CCCC(COc3ncccn3)C2)n2nccc2n1", + "Cn1ccc2c(N3CCC(COc4cnccn4)CC3)ncnc21", + "COCc1cn(C2CC3CCC(C2)N3c2ncccc2C#N)nn1", + "Cc1cc(C(=O)N2CCN(c3ncccn3)CC2)nc(C2CC2)n1", + "O=C(c1cc(C2CC2)[nH]n1)N1CC2CN(c3ncccn3)CC2C1", + "Cc1csc(C(C)NC(=O)N2CCN(c3ccc(C#N)cn3)CC2)n1", + "Cn1ncc2c(N3CCCCC3)nc(C(=O)NCc3cccs3)nc21", + "Cc1n[nH]c(C)c1NC(=O)CN1CCCC1c1cccc(Br)c1", + "CCn1cc(NC(=O)C(c2ccc(Br)cc2)N2CCCC2)cn1", + "CN1C[C@H](Nc2cnn(C)c(=O)c2Br)C[C@H](c2ccccc2)C1", + "CN1C[C@@H](Nc2cnn(C)c(=O)c2Br)C[C@@H](c2ccccc2)C1", + "CCCN1CCn2cc(C(=O)NCc3ccc(Br)cc3)nc2C1", + "CCCCCc1c(C)[nH]c(SCc2ccccc2Cl)nc1=O", + "CCn1c(C(=O)NCCC2=CCCCC2)cc2sc(Cl)cc21", + "CCOc1c(Cl)cccc1CC(=O)NC1CCc2nnn(C)c2C1", + "COCc1nc(OC)cc(N2CCN(c3cccc(Cl)c3)CC2)n1", + "COc1cc(-c2cn(CC(=O)NC3CCCCC3)nn2)ccc1Cl", + "Cc1cc(NC(=O)N2CCOCC(C)C2)nn1-c1cccc(Cl)c1", + "CC(=O)N(C)CC(=O)NCCc1cn(Cc2ccc(Cl)cc2)cn1", + "CCCOc1ccc(Cl)cc1C(=O)N1CC(n2nc(C)nc2C)C1", + "Cc1[nH]ncc1CNC(=O)c1cnc(OC2CCCCC2)c(Cl)c1", + "Cc1ccc(NCCNC(=O)C(C)(C)Oc2ccc(Cl)cc2)nn1", + "CCn1ccnc1N1CCN(C(=O)COc2ccc(Cl)cc2)CC1", + "CC1(O)CCCN(C2CCN(c3ccccc3C(F)(F)F)C2=O)C1", + "CC(=O)N1C[C@@H](O)C[C@@H]1C(=O)N(C)Cc1ccc(OCC(F)(F)F)cc1", + "COC(=O)C(C)CN(CCNC(C)=O)C(=O)c1ccc(C(F)(F)F)cc1", + "CCOC(=O)CCC(=O)N1CCC(Oc2ccc(C(F)(F)F)cn2)CC1", + "CC(O)(CNCc1cnc(C2CCCO2)s1)c1ccc(F)cc1", + "Cc1cccc(-c2noc(CC3CCN(C(=O)OCCF)CC3)n2)n1", + "COc1ccc(F)cc1C(=O)Nc1cnn(CCN2CCOCC2)c1", + "Cn1cc(C2CN(C(=O)NCc3ccc(CO)c(F)c3)CCO2)cn1", + "Cc1noc(C)c1CCC(=O)N1CCC(Oc2ncc(F)cn2)CC1", + "O=S(=O)(CC1CC2(CC2)C1)NCc1ccccc1-n1ccnc1", + "Cc1cc(C)c(C)c(S(=O)(=O)N2CCc3ncncc3C2)c1C", + "CCN(CC)CC(=O)N1N=C(c2cccs2)CC1c1ccco1", + "CCc1nnc(C2CCN(C(=O)c3ccccc3OC)CC2)s1", + "CCn1cc(CN2CCN(C(=O)c3cccs3)CC2)ccc1=O", + "Cc1cc(C)nc(OC2CCCN(C(=O)Cc3ccsc3)C2)n1", + "Cc1c(CC(=S)N2CCOCC2)c(=O)n(-c2ccccc2)n1C", + "Cc1nc(C)c(C(=O)NC2CCC(Oc3ccccn3)CC2)s1", + "CCc1cc(N2CCC(S(=O)(=O)c3ccccc3)CC2)ncn1", + "CCc1cccc2sc(N3CCOC(C(=O)NC4CC4)C3)nc12", + "Cc1ccc(C)c(S(=O)(=O)N2CCn3nc4c(c3C2)CCC4)c1", + "Cc1cc(OC2CCN(C(=O)Cc3ccsc3)CC2)nc(C)n1", + "CCOC(=O)C1CCc2sc3ncnc(NC4CCCC4)c3c21", + "CCCCN1CN(c2ccc(C)cc2)c2ncccc2S1(=O)=O", + "CC[C@@H](C)[C@H](NC(=O)[C@H](C)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O", + "CCOC(=O)c1cc(C(=O)NCc2cc(OC)cc(OC)c2)nn1C", + "COc1cc(C(=O)NCc2nc(=O)c(C)c(C)[nH]2)cc(OC)c1OC", + "Cc1cc(NS(=O)(=O)c2cccc(C(=O)N3CCOCC(C)C3)c2)no1", + "COc1ccccc1OCCNS(=O)(=O)c1cc2n(c1)CCCNC2=O", + "CSCC[C@H](NC(=O)CCCn1c(=O)[nH]c2ccccc2c1=O)C(=O)O", + "COC(=O)CN1N=C(C(=O)N2CCCCCC2)S(=O)(=O)c2ccccc21", + "COc1ccc2c(c1)[C@H](n1cc(CN3CCNC(=O)C3)nn1)CCO2", + "Cc1noc(C2CCN(C(=O)c3ccc(CNC(N)=O)cc3)CC2)n1", + "CCN(C(=O)Cn1ncn(C)c1=O)C1CCN(c2ccccc2)C1=O", + "Cc1nc(C2CCN(C(=O)Nc3ccc(C(=O)N(C)C)cc3)C2)no1", + "CNC(=O)c1ccc(C(=O)N2CCN(Cc3cc(C)no3)CC2)cn1", + "Cc1nnc2n1CC(C(=O)N(C)C)N(C(=O)Cc1cccc(O)c1)C2", + "CCC(C)C(CO)NC(=O)Cn1ccc2c(cnc3ccnn32)c1=O", + "CCCCC(=O)NC(=O)NC(=O)c1c(C)nn(-c2ccccc2)c1N", + "COc1ccc(C2C(C(N)=O)=C(C)Nc3nc(CCCO)nn32)cc1", + "Cc1ncn(CC(=O)N2CCCC(Oc3ncccn3)C2)c(=O)c1C", + "CCC(=O)c1ccc(OCc2nc(N)nc(N3CCOCC3)n2)cc1", + "CCNc1cc(NCCNC(=O)c2ccc3c(c2)OCO3)nc(C)n1", + "Cc1ncn(CC(=O)NCCn2nc(C3CC3)ccc2=O)c(=O)c1C", + "O=C(C1COc2ccccc2O1)N1CC(OCC2CCOC2)C1", + "CCOCCCN1C(=O)C(O)=C(C(C)=O)C1c1ccc(O)cc1", + "CCC(C)NCc1cc(Cl)c(OCc2cccs2)c(OC)c1", + "O=C(CC1CCN(CC2CC2)CC1)c1ccc(F)cc1", + "CCCCC(NC(=O)c1cc2c(OC)ccc(OC)c2[nH]1)C(=O)O", + "CCOC(=O)CCC(=O)NCC1CN(c2ccc(C)cc2)C(=O)O1", + "CC1(C)SCCN(S(=O)(=O)c2ccc(OCC#CCO)cc2)[C@H]1C(=O)NO", + "CCOc1ccc(OCC(=O)N2CCC(n3cn[nH]c3=O)CC2)cc1", + "CCn1c(=O)c(=O)[nH]c2cc(C(=O)NCC3CN(C)CCO3)ccc21", + "Cn1nc(-c2ccco2)cc1NC(=O)N1CCOC2(CCCOC2)C1", + "Cc1nc(COc2ccccc2C(=O)NCC2CN(C)CCO2)no1", + "Cc1cccc2c1ccn2CC(=O)N[C@H](CCCNC(N)=O)C(=O)O", + "O=C(NCc1ccco1)N1CCCC(OCc2nc(C3CC3)no2)C1", + "CCOc1nn(CC)cc1C(=O)N1CCN(C(=O)c2ccco2)CC1", + "CCc1cnc(OC2CCN(C(=O)CN3C(=O)CCC3=O)CC2)nc1", + "CCOc1ncc(NC(=O)c2ccc(OC)c(OC)c2)c(N(C)C)n1", + "COc1cc2oc(=O)ccc2c(OC)c1C[C@@H](O)C(C)(C)OC", + "Cc1nc(-n2c(C)ccc2C)nc(NC2CCC(O)CC2)c1Br", + "CC(CN1C(C)CCCC1C)OC(=O)c1ccc(Cl)cc1Cl", + "CC1CC(C)CN(C(=O)CCCOc2ccc(Cl)cc2Cl)C1", + "O=C(CCCOc1ccc(Cl)cc1Cl)NC1CCCCCC1", + "CCC(NC(=O)N1C2CCC1C(CO)C2)c1ccc(Cl)cc1", + "O=C(NCC1CCN(C2CCOC2)CC1)c1ccccc1Cl", + "Cc1c(Cl)cccc1-c1ccc(CNCCNCC(C)O)o1", + "COC(=O)CCNC(=O)C(CC(C)C)NC(=O)c1ccc(Cl)cc1", + "O=C(O)[C@H]1CC[C@@H](C2CCN(C(=O)c3cnc4n3CCC4)CC2)O1", + "O=C1NCCN1C(=O)NCC(O)(c1ccccc1)C1CCOCC1", + "O=C(CN1CCN(CC(O)c2ccco2)CC1)NCc1ccco1", + "COC(=O)N1CCc2ccc(NC(=O)NC3CCOCC3)cc2C1", + "COC(=O)c1ccc(CN2CCC(c3nnc(C(C)C)o3)CC2)o1", + "COC(=O)c1ccccc1N(C)C(=O)CN1CCCC(O)(C(N)=O)C1", + "CCc1cc(CC)nc(N2CCN(c3ccccn3)CC2)n1", + "CO[C@H]1C[C@@H](CNC(=O)c2cn(CC3CC3)nn2)N(c2ccncn2)C1", + "Cc1n[nH]c(C)c1C1CCCN1c1ncnc2c1ncn2C(CO)CO", + "CN1CCN(CC(=O)Nc2c(C(N)=O)nnn2Cc2ccccc2)CC1", + "O=C(O)Cc1cccc(S(=O)(=O)N2CCC(C3CCCC3)C2)c1", + "CS(=O)(=O)C1CCN(C(=O)C2(c3ccccc3)CCOCC2)C1", + "CC(C)S(=O)(=O)CC(=O)N1CCOC2(CCc3ccccc32)C1", + "CC(C(=O)N1CCc2ccccc2C1)S(=O)(=O)C1CCOCC1", + "COCCN(Cc1ccoc1)S(=O)(=O)c1cc(C)c(C)cc1C", + "CCOc1ccc(C(C)(C)C)cc1S(=O)(=O)NCc1ccco1", + "CCCCOc1cc(C)c(C)cc1S(=O)(=O)NCc1ccco1", + "C[C@H](O)C(O)(C(=O)OCc1ccccc1NC(=O)CCC(=O)O)[C@H](C)O", + "CC(O)C(O)(C(=O)OCc1ccccc1NC(=O)CCC(=O)O)C(C)O", + "CN(C(=O)Cc1cc(Cl)sc1Cl)C1CCCCC1N1CCCC1", + "Cc1ccc(S(=O)(=O)NC2CC(Cn3cccn3)C2)cc1N(C)C", + "CC(C)n1cc(S(=O)(=O)N2CCN(C)CC2c2ccccc2)cn1", + "Cc1ccc(S(=O)(=O)N2CCC(c3nccn3C)C2)cc1N(C)C", + "CSc1nc(C2CC2)cc(N2CCN(C(=O)C3CCCO3)CC2)n1", + "Cc1cc(C)c(S(=O)(=O)Nc2c(C)nc(N(C)C)nc2C)cc1C", + "CC(C)(C)c1ccc(S(=O)(=O)N2CCC(n3nccn3)CC2)cc1", + "CC(C)Cc1nnc(NC(=O)CC2(n3cccc3)CCOCC2)s1", + "CCCCS(=O)(=O)NCCn1nc(-c2ccccn2)cc1C1CC1", + "CCOc1ccc(OCCSc2nnnn2C2CCCCC2)cc1", + "Cn1cccc1C(CNC(=O)NCc1cccs1)N1CCOCC1", + "Cc1cnc(N2CCN(c3cc(C)nc(C(C)C)n3)CC2)nc1", + "Cc1cc(C)n(-c2ccc(NC3CCN(C4CC4)CC3)nn2)n1", + "Cc1cc(N2CCN(Cc3ccncc3)CC2)nc(N(C)C)n1", + "CC(C)CNC(=O)N1CCC(C(O)c2ccc(Cl)cc2)CC1", + "O=S(=O)(CCCN1CCOCC1)N[C@H]1CCCc2ccc(F)cc21", + "CC1CN(C(=O)N[C@@H](C)c2cncc(F)c2)CC1N1CCOCC1", + "O=C(NCCN1CCS(=O)(=O)CC1)C1CCCCN1C(=O)c1ccco1", + "C=CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)cc(OC)c1OC", + "Cc1noc(C)c1S(=O)(=O)N1C2CCC1CC1(C2)CN(C)C(=O)C(C)O1", + "COC(=O)Nc1ccc(S(=O)(=O)N2CCCN(C3CCOC3)CC2)cc1", + "CC(C)(C)n1cncc1C1CCCN(C(=O)NCc2nccs2)C1", + "CCc1nc(CN2CCN(C(=O)c3c(C)nn(C)c3C)CC2)cs1", + "CSCCC(NC(=O)NC1CCCCC1)c1nnc2ccccn12", + "CCNc1nc(NC(C)C)nc(SCCOc2ccc(C)cc2)n1", + "CC(C)Nc1nc(NC(C)C)nc(SCCOc2ccccc2)n1", + "Cn1nc(C(=O)NCC2(N3CCOCC3)CCCCC2)cc1OC(F)F", + "CCc1ccc(C(=O)N2CCN(C)C3(CCOCC3)CC2)o1", + "COCCN1CCC(NC(=O)Cc2cccc(OC)c2)CC1", + "COCCNC(=O)NCC1(c2ccc(OC)cc2)CCCC1", + "O=C(C1CCCCC1)N1CCN(CC(O)c2ccco2)CC1", + "CC(C)(C)c1ccc(NC(=O)NCC2(O)CCOCC2)cc1", + "CCOCCOc1ccccc1NC(=O)NC1CCCCC1", + "COc1cccc(CNC2CC2)c1OCC(=O)NC(C)(C)C", + "COc1cc(CNC2CCCCCC2)ccc1OCC(N)=O", + "Cc1cnccc1OCC1CCN(C(=O)OC(C)(C)C)CC1", + "CSCCC(NC(C)=O)C(=O)N1CCCC(Oc2ccc(C)nn2)C1", + "CCn1c(C)c(-c2nc(C3CC3)no2)c(S(=O)(=O)NCC(C)C)c1C", + "O=C(C1CCCN(Cc2nnc(C3CCOC3)o2)C1)N1CCSCC1", + "CC(C)(C)c1nc(CCNC(=O)N2CCC3(CCO3)CC2)cs1", + "O=C(CN1CCOCC1)NCCc1nc(C2CCCCC2)cs1", + "CC(=O)N1CCCN(C(=O)NC(CC(C)C)c2cccs2)CC1", + "CCSC1CCCCN(C(=O)c2ccn(C3CCOCC3)n2)C1", + "COc1ccsc1C(=O)N1CCN(CC2CCCCN2C)CC1", + "Cc1cnn(C2CC3CCC(C2)N3CC2CCS(=O)(=O)CC2)c1", + "CC(C)(C)OC(=O)N1CCCC(C(=O)N2CC3COCC3C2)C1", + "COc1ccc(CNCCCN2CCOCC2)c(OC)c1OC", + "O=C(NC1CCCCC1)OCC1CN(C2CCCCC2)C(=O)O1", + "O=C(NCC1(N2CCOCC2)CCCCC1)N1CCn2cnnc2C1", + "CN(C)c1nc(CNC(=O)C2CCCCC2)nc(N2CCOCC2)n1", + "CCCCCn1nc(C)c(/C=N/NC(=O)CC2NCCNC2=O)c1C", + "Cc1cc(N(C)C)nc(N2CCN(CC(=O)N3CCOCC3)CC2)n1", + "CCCC(=O)NCC(=O)Nc1c(C)nc(N2CCN(C)CC2)nc1C", + "CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCC(C)C", + "CC(C)N1CCC(C(=O)NCC(C)(O)CN2CCOCC2)CC1", + "N#Cc1ccc(C(=O)Nc2cnc(-c3cccc(Cl)c3)nc2)cc1", + "O=C(/C=C/c1ccc2ccc(C(F)(F)F)cc2n1)c1ccncc1", + "O=C(O)/C(Cc1ccccc1[N+](=O)[O-])=N\\Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1", + "O=C(O)/C(Cc1ccccc1[N+](=O)[O-])=N/Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1", + "COc1cc2sc(NC(=S)NC(=O)c3cc4ccccc4o3)nc2cc1Cl", + "O=C(Nc1ccccc1-c1nc2ccccc2s1)c1ccco1", + "COc1c(-c2ccccc2)oc2c(ccc3occc32)c1=O", + "COc1c2c(cc3oc4cccc(O)c4c(=O)c13)O[C@H]1OC=C[C@@]21O", + "COC(=O)C1=C(C)NC(c2ncc(F)cc2F)=NC1c1ccc(F)cc1Cl", + "O=C(NC(=S)Nc1ccccc1F)c1ccc2ccccc2c1", + "O=C1CSC(c2ccc3ccccc3n2)N1c1ccc(F)cc1", + "N#CCSc1nccc2c(OCc3ccc(F)cc3)cccc12", + "O=C1NC(=O)C(c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)N1", + "c1cc(-c2nc(Cn3cnc4ccccc43)no2)c2[nH]ccc2c1", + "O=C(Nc1cccc2ncccc12)c1ccc(-n2cccn2)nc1", + "O=C(NCc1ccccc1)C1=Cc2cc(Br)ccc2OC=C1", + "O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(Cl)cc2Cl)N1", + "Cc1onc(-c2ccccc2Cl)c1C(=O)N(C)c1ccc(Cl)cc1", + "O=C1CC(N2CCc3ccccc32)C(=O)N1c1cc(Cl)cc(Cl)c1", + "Cn1c(SCC(=O)O)nnc1-c1ccc(NC(=O)c2ccc(Cl)c(Cl)c2)cc1", + "O=C(CSc1ncnc2sc3c(c12)CCC3)Nc1cccc(C(F)(F)F)c1", + "Cc1cc(C)c2c(n1)sc1c(=O)n(Cc3ccc(F)cc3)cnc12", + "COc1ccc(NC(=O)Nc2ccc(F)cc2F)cc1-c1c(Br)cnn1C", + "O=C(Cc1ccccc1Br)N1CCN(c2ccnc(C(F)(F)F)c2)C(=O)C1", + "Cc1nc(-c2ccccc2)sc1CNC(=O)c1cccc(Br)c1", + "Cc1ccc2c(c1)-c1cc(C)nn1C(c1c(F)cccc1Cl)N2", + "Cc1ccc2c(NC(=O)Cc3ccc(Cl)cc3)cccc2n1", + "O=C(Nc1ccccc1Cl)C(c1ccccc1)n1cccc1", + "COc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12", + "Cc1ccc2cccc(NC(=O)COc3ccccc3Cl)c2n1", + "Cc1ccc(-c2ccc(C(=O)NCc3cccnc3)o2)cc1Cl", + "CCOC(=O)c1cn(-c2ccc(Cl)cc2)nc1-c1ccccc1", + "Cc1onc(-c2ccccc2Cl)c1C(=O)N(C)c1ccccc1", + "O=C(Cc1ccccc1Cl)NCc1cncc(-c2ccco2)c1", + "O=C(Nc1ccc(NCc2ccc(Cl)cc2)cc1)c1ccco1", + "O=C(NCCOc1ccc(Cl)cc1)c1ccc2ccccc2n1", + "COc1ccc(Cl)cc1C(=O)Nc1cccc2ccc(C)nc12", + "Cc1ccc(-c2cc(CC(=O)Nc3ccc(Cl)cc3)no2)cc1", + "O=C(Nc1ccc(Cl)cc1)Nc1ccccc1SCc1cc(=O)[nH]c(=O)[nH]1", + "CCOC(=O)C1=C(N)Oc2cc(O)ccc2C1c1ccc(F)cc1F", + "O=C(NCCOCCOC(=O)c1ccc(F)c(F)c1)c1ccc(F)c(F)c1", + "O=C(COc1cccc2ccccc12)N/N=C/c1cccnc1", + "O=C(N/N=C/c1ccoc1)c1cc(C2CC2)nc2ccccc12", + "COC(=O)c1c(-c2ccccc2)nc2n(C)c3ccccc3n12", + "Cc1cc2n(n1)C(c1ccc3c(c1)OCO3)Nc1ccccc1-2", + "COc1ccc(-c2ccnc(-c3ccc(C(N)=O)cc3)n2)cc1", + "COc1ccc(Cn2cc(C(=O)O)c(=O)c3ccccc32)cc1", + "CN(Cc1ccccc1)c1ccc2cc(C(=O)O)c(=O)oc2c1", + "CCOC(=O)c1cc(Oc2ccccc2)c2ccccn2c1=O", + "COC(=O)c1nc(C)c2cc(Oc3ccccc3)ccc2c1O", + "COc1cc(OC)c2c(=O)c(C(=O)c3ccccc3)c[nH]c2c1", + "COC(=O)c1ccccc1NC(=O)c1oc2ccccc2c1C", + "COc1cc2[nH]cc(C(=O)c3ccccc3)c(=O)c2cc1OC", + "COc1ccc(C(=O)Oc2cc(=O)n(C)c3ccccc23)cc1", + "CC(=O)CC(c1ccccc1)c1c(O)c2ncccc2oc1=O", + "COc1cccc2c(=O)cc(-c3ccc4c(c3)OCO4)n(C)c12", + "O=C(Cc1cccc(C(F)(F)F)c1)N1CCC(Oc2ccc(Br)cn2)C1", + "Cc1nonc1CN1CCN(C(=O)c2cc(=O)c3cc(Cl)cc(Cl)c3o2)CC1", + "COC(=O)N1CCc2ccccc2C1C(=O)Nc1ccc(F)c(Cl)c1", + "CC(=O)Nc1cc(NC(=O)Cc2cnn(-c3ccccc3)n2)ccc1Cl", + "CCCC(=O)Nc1nc2ccc(NC(=O)c3ccccc3F)cc2s1", + "O=C(COc1ccccc1F)NCCc1ccc(-c2ccoc2)s1", + "Cc1ccc(-c2csc(NC(=O)c3ccccc3)n2)c(C)c1", + "CN(Cc1ccccc1)C(=O)c1ccc(-c2cccs2)nc1", + "O=C(Nc1ncc(Cc2cccc3ccccc23)s1)C1CC1", + "CC1=C(C(=O)c2ccccc2)C(c2ccccc2)NC(=S)N1", + "Cc1ccc2c(c1)N=C1C(CC(=O)N1Cc1ccccc1)S2", + "CC(=O)CSc1nc2c(c(-c3ccccc3)c1C#N)CCC2", + "CCSc1ccc(-c2nn(-c3ccccc3)cc2C=O)cc1", + "CC(Sc1nc(=O)cc(-c2ccccc2)[nH]1)c1ccccc1", + "CC(NC(=O)c1ccc(-c2cccs2)nc1)c1ccccc1", + "S=C(NCc1ccco1)Nc1ccc(-c2ccccc2)cc1", + "Cc1ccc(-n2c(C)cn(C(=O)c3ccccc3)c2=S)cc1", + "O=C(NCCSc1ccccc1)c1ccc2ccccc2n1", + "CC(C(=O)Nc1nccs1)(c1ccccc1)c1ccccc1", + "Cc1ccc2sc(-c3ccc(NC(=O)C4CC4)cc3)nc2c1", + "O=C(Cc1ccccc1)Nc1ncc(Cc2ccccc2)s1", + "Cc1ccc2nc(NC(=O)C3CC3c3ccccc3)sc2c1", + "O=C(NCc1ccccc1-c1ccsc1)Nc1ccccc1", + "Cc1ccc(C(=O)Nc2ncc(Cc3ccccc3)s2)cc1", + "Cc1nnccc1C(=O)Nc1ccc(Cc2ccncc2)cc1", + "N=C(N)c1ccc(-c2ccc(-c3ccc(C(=N)N)cc3)o2)cc1", + "Cc1ccc2nc(C)c(C(=O)N/N=C/c3cccnc3)cc2c1", + "Cc1cc(C(=O)Nc2cccc3ncccc23)nc(C2CC2)n1", + "Cn1cnc2cc(CNC(=O)c3ccc4cc[nH]c4c3)ccc21", + "O=C(Nc1cccc2ncccc12)c1ncnc2c1CCCC2", + "O=C(CCc1ccccc1)Nc1cnc(-c2cccnc2)nc1", + "O=C(c1ccc(Cn2cncn2)cc1)N1CCc2ccccc21", + "O=C(c1cccc2ccccc12)N1CC(Nc2ncccn2)C1", + "N#Cc1ccc(N2CCCC(c3nc4ccccc4o3)C2)nc1", + "CCn1ccnc(-n2nnc3ccccc32)c1=Nc1ccccc1", + "N#Cc1ccnc(N2CCC(c3ccc4cccnc4n3)CC2)n1", + "Cc1nc2ccccc2n1C1CN(c2ncnc3ncccc23)C1", + "N#Cc1cc2ccccc2nc1N1CCN(c2ccncn2)CC1", + "Cc1cccc(-n2ncc3c(NCc4cccnc4)ncnc32)c1", + "COc1ccc(-c2cc(=O)c3c(OC)cc(OC)cc3o2)cc1", + "COc1ccccc1-c1cc(=O)c2c(OC)c(OC)ccc2o1", + "COc1ccc(C2=CC(=O)OC2Cc2ccc(O)cc2)c(O)c1", + "COc1ccc(C(=O)CC2OC(=O)c3ccccc32)cc1OC", + "CCOC(=O)C(C)Oc1ccc2c(c1)oc(=O)c1ccccc12", + "COc1ccc(-c2coc3cc(OC)c(OC)cc3c2=O)cc1", + "COc1cc2oc(-c3ccccc3)cc(=O)c2c(OC)c1OC", + "COc1cc(OC)c2c(=O)c(OC)c(-c3ccccc3)oc2c1", + "COc1cc(OC)c2c(=O)cc(-c3ccccc3)oc2c1OC", + "COc1cc(Nc2ccnc3ccc(Br)cc23)cc(OC)c1OC", + "CCn1ccc2oc(C)c(C(=O)NCc3ccccc3Br)c2c1=O", + "O=C(C1CCCO1)N1N=C(c2ccco2)CC1c1ccc(Br)cc1", + "COc1cc(NC(=O)c2cccc(Br)c2)ccc1N1CCCC1=O", + "O=C(Nc1ccc2c(c1)N(C(=O)C1CC1)CCC2)c1ccc(Br)o1", + "CC(Nc1ccc(Br)cc1)C(=O)N/N=C/c1c[nH]c2ccccc12", + "Cn1ncc(Cl)c1-c1cc(C(=O)N[C@H](CN)Cc2cccc(F)c2)sc1Cl", + "O=C(CN1CCN(C(=O)c2ccco2)CC1)Nc1cc(C(F)(F)F)ccc1Cl", + "O=C(NCCc1ccc(Cl)cc1)C1(c2ccc(F)cc2)CC1", + "Cc1ccc(NC(=O)C2CC2c2ccc(Cl)cc2)cc1C(N)=O", + "O=C(NC(CO)Cc1c[nH]c2ccccc12)c1ccc(Cl)cc1", + "Cc1cc(N)ccc1C(=O)N1CCCC(=O)c2cc(Cl)ccc21", + "CC(=O)N1CCc2ccc(NC(=O)Cc3ccc(Cl)cc3)cc21", + "Cc1c(NC(=O)c2cccc(Cl)c2)cccc1NC(=O)C1CC1", + "Clc1ccc(-c2ccc(CNCCOc3ccccn3)o2)cc1", + "O=C(Cc1ccc(Cl)cc1)NC1CC(=O)N(c2ccccc2)C1", + "O=C1CC(NCCc2ccccc2Cl)C(=O)N1c1ccccc1", + "CC1CC(=O)Nc2ccccc2N1C(=O)Cc1ccc(Cl)cc1", + "CC(C)n1nc(CNC(=O)c2ccc(F)c(F)c2)c2ccccc21", + "CCCCOc1c(C(=O)c2c(F)cc(C)cc2F)cnc2[nH]ncc12", + "Cc1nn(CCNC(=O)c2c(F)cccc2F)c(C)c1-c1ccco1", + "CCn1cc(NC(=O)Nc2ccc(OC(F)F)cc2)c2ccccc21", + "Cc1cc(N2CCC(NC(=O)Nc3ccc(F)cc3)C2=O)ccc1F", + "Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)OC(C)C)c3n2)cc1", + "Fc1cccc(F)c1-c1ccc(N2CCC(c3ncc[nH]3)CC2)nn1", + "O=C(Nc1ccc(N2CCCCS2(=O)=O)cc1)c1ccccc1C(F)(F)F", + "Cc1oc(-c2ccccc2)nc1CCNC(=O)c1cn(C)nc1C(F)(F)F", + "CCN1CCN(c2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cn2)C1=O", + "C#CCOc1c(I)cc(CNc2ccc(F)cc2)cc1OCC", + "CCc1c(C(=O)N/N=C/c2cn[nH]c2-c2ccc(F)cc2)csc1C", + "Cc1cc(F)cnc1C(=O)N1CCN(c2nsc3ccccc23)CC1", + "CCN(CCc1cn(-c2cncc(C(=O)O)c2)nn1)C(=O)c1cncc(F)c1", + "COc1ccc(OC)c(C(=O)Cn2cccc(-c3nc(C)no3)c2=O)c1", + "Cc1cc(/N=C/N2CCOCC2)n2c(nc3ccccc32)c1C#N", + "Cc1cc(C(=O)Nc2cccc(-c3ccn[nH]3)c2)nc(C2CC2)n1", + "Cn1c(CCNC(=O)c2cn3ccccc3n2)nc2ccccc21", + "Cc1nc2ccccc2n1Cc1nc2ccccc2n1CC(N)=O", + "O=C(Nc1cccc(-c2ccn[nH]2)c1)c1ncnc2c1CCCC2", + "Cc1nn(-c2ccccc2)c(C)c1/C=N/NC(=O)c1ccccn1", + "N#Cc1ccc(N2CC3CN(C(=O)c4ccccn4)CC3C2)nc1", + "COc1ccc(-n2nnnc2-c2c[nH]c3c(C)c(C)ccc23)cc1", + "COc1ccccc1-c1c(C)nn2c(-n3ccnc3)cc(C)nc12", + "CCn1nnc2ccc(-c3noc(Cc4ccccc4C)n3)cc21", + "CN(C(=O)c1ccc2nccnc2c1)C1CN(c2ccccn2)C1", + "Cc1cc(=O)[nH]c(-c2cccc(NC(=O)c3cn(CCCC#N)nn3)c2)n1", + "NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1cccc(-n2nnnc2N)c1", + "CN1CCc2ccccc2C1CNC(=O)c1ccc(Cl)c(Cl)c1", + "O=C(Cc1ccc(Cl)cc1)N1CCN(c2ccc(Cl)cc2)CC1", + "CN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1", + "CC(O)(c1ccccc1)C(Cc1ccc(Cl)cc1)n1cncn1", + "CCNCc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O", + "Cc1cc2cc(CNC(=O)Nc3ccc(Cl)cc3)ccc2n1C", + "CCCc1nn(C)c(C(=O)Nc2cccc3ccccc23)c1Cl", + "Cc1ccc(N(C(=O)Nc2ccccc2)C2=NCCC2)cc1Cl", + "CCCc1nn(C)c(C(=O)Nc2ccc3ccccc3c2)c1Cl", + "O=C(c1cccc(Cl)c1)N1CCC2CN(c3ccccn3)CC21", + "O=C(NCc1ccc(OC(F)(F)F)cc1)c1cncc(N2CCOCC2)c1", + "Cc1ccc(NC(=O)N2CCN(C(=O)c3ccoc3C(F)(F)F)CC2)cc1", + "O=C(Cc1ccc(C(F)(F)F)cc1)N1CC2CN(c3nccs3)CC2C1", + "O=C(Nc1ccncc1)N1CCC(=Cc2ccccc2F)CC1", + "Cc1cccc(NC(=O)N(C2=NCCC2)c2cccc(F)c2)c1", + "Cc1ccc2nc(C)c(C(=O)N(C)Cc3ccc(F)cc3)n2c1", + "CC(C)Nc1cc(-c2csc(N(C)C(=O)c3ccc(F)cc3)n2)ncn1", + "COC(=O)c1coc(Cn2cnc3sc4c(c3c2=O)CCC(C)C4)c1", + "COC(=O)c1ccc(CSc2ncc(CO)n2Cc2ccccc2)o1", + "CC(Cc1ccccc1)NC(=O)CN1C(=O)c2ccccc2S1(=O)=O", + "Cc1nn(-c2ccccc2)c2ncc(NC(=O)C3(O)CCOC3)cc12", + "CCOc1ccc(C(=O)Nc2cccc(-c3ncn[nH]3)c2)cc1OC", + "CC(C)C(NC(=O)c1ccc(C(=O)O)cn1)c1nc2ccccc2[nH]1", + "CCN(Cc1ccc2c(c1)OCCO2)C(=O)c1cnc2nc[nH]c2c1", + "COc1ccn2ncc(C(=O)NC(Cc3ccccc3)C(N)=O)c2c1", + "Cc1cc(C)n2ncc(C(=O)NCC(C(=O)O)c3ccccc3)c2n1", + "CCOc1ccccc1OCC(=O)N/N=C1\\N=C(N)c2ccccc21", + "O=C(O)CCC(=O)N1CCc2[nH]cnc2C1c1cccc2[nH]ccc12", + "Cc1ccc(OC2CCN(C(=O)Cc3noc4ccccc34)C2)nn1", + "CC(C)Oc1ccc(C(=O)NCc2nccnc2-c2ccco2)cn1", + "Cc1ncn(CC(=O)NCc2cncc(-c3ccco3)c2)c(=O)c1C", + "Cc1cc(C)c(C(=O)NCCc2nc(-c3ccccc3)no2)c(=O)[nH]1", + "Cc1cccc(NC(=O)NCCn2nc(-c3ccco3)ccc2=O)c1", + "CCOC(=O)CNC(=O)Cn1c(-c2cccnc2)nc2ccccc21", + "CC(=O)Nc1ccc(/C=N/NC(=O)CNC(=O)c2ccccc2)cc1", + "CCn1c(CCNC(=O)c2ccc3c(c2)OCO3)nc2cccnc21", + "COc1cc(NC(=O)c2ccc3nc(C4CC4)cn3n2)cc(OC)c1", + "COC(=O)c1ccccc1NC(=O)CNCn1cnc2ccccc21", + "Cc1nnc2ccc(N3CCN(C(=O)c4ccc5c(c4)OCO5)CC3)nn12", + "Cc1cccc(CC(=O)N2CCC(Oc3ncccc3Br)C2)c1", + "COc1cc2c(cc1OC)C(c1ccc(Br)cc1)=NNC(C)C2", + "CC1CCN(c2cnn(CC(=O)Nc3cccc(Cl)c3F)c(=O)c2Cl)CC1", + "Cc1cc(C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)ncc1F", + "Cc1ccccc1N1CCN(C(=O)Nc2ccc(F)c(Cl)c2)CC1", + "CCn1cc(Cl)c(C(=O)Nc2c(C)nn(Cc3cccc(F)c3)c2C)n1", + "NC(CNC(=O)CC(c1ccccc1)C(F)(F)F)c1ccccc1", + "Cc1cc(NC(=O)c2cccc(S(=O)(=O)N[C@H]3CCOC3)c2)ccc1F", + "COc1ccc(F)cc1S(=O)(=O)Nc1ccc(N2CCCCC2=O)cc1", + "O=C(NCc1ccc2c(c1)OCO2)N1CCCC(Oc2ncc(F)cn2)C1", + "Cc1nc(-c2cccc(NCc3ccccc3)c2)[nH]c1C", + "CC(NC(=O)c1cccc(CC#N)c1)c1ccccc1NS(C)(=O)=O", + "COc1ccc(-c2nc(CCNC(=O)c3sc(C)nc3C)co2)cc1", + "CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1", + "COc1ccc2oc(=O)c(-c3nnc(NC4CCCCC4)s3)cc2c1", + "Cc1ccc(C)c(COc2coc(CSc3nncn3C)cc2=O)c1", + "CCC(C)C(NC(=O)c1ccc2nc(-n3cccc3)sc2c1)C(=O)O", + "CC[C@@H](C)[C@H](NC(=O)c1ccc2nc(-n3cccc3)sc2c1)C(=O)O", + "CN(C(=O)CN1c2ccccc2N(C2CC2)S1(=O)=O)c1ccccc1", + "c1ccc2c(c1)CSc1ccccc1C2CNC1=NCCN1", + "COc1cc(NC(=O)c2nnn(Cc3ccncc3)c2C)cc(OC)c1", + "COc1ccc(OC)c(NC(=O)NCc2cccnc2-n2ccnc2)c1", + "COc1ccc(-c2cc(Nc3ccnc(N4CCOCC4)n3)on2)cc1", + "COC(=O)c1cnn(-c2cc(Oc3cc(C)ccc3C)nc(C)n2)c1N", + "COc1cc(OC)c(C2N=C(N)Nc3nc4ccccc4n32)cc1OC", + "CNc1nc(SCC(N)=O)nc2nc3c(c(-c4cccs4)c12)CCCC3", + "c1ccc2c(N3CCN(c4ncnc5c4CCC5)CC3)nsc2c1", + "Cc1ccc(N2CC3CN(c4nc5ccccc5s4)CC3C2)nn1", + "c1cnc2nc(C3CCN(c4nnc(C5CC5)s4)CC3)ccc2c1", + "c1ccc2c(N3CCN(c4ccnc(C5CC5)n4)CC3)nsc2c1", + "O=C(Nc1ccc(-n2nccn2)nc1)N1CCC(c2cccnc2)CC1", + "Cc1ccc(C)c(-n2ncc(Nc3nc4c(cnn4C)c(=O)[nH]3)c2C)c1", + "O=C1CC2(CN(c3ncnc4c3cnn4-c3ccccc3)C2)NCCN1", + "CCN(C(=O)C1CN(c2cc(-n3cncn3)ncn2)C1)c1ccccc1", + "Cc1cn2nc(OCC3CCN(c4nccc(C#N)n4)CC3)ccc2n1", + "c1cn2nc(OCC3CCN(c4ccn5nccc5n4)CC3)ccc2n1", + "Cc1ccc(-n2cc(C(=O)N3CCN(c4ncccn4)CC3)nn2)cc1", + "CCn1cnc2c(N3CCN(c4nc5ccccc5o4)CC3)ncnc21", + "CN1CCC(c2ccc3c(c2)CSc2sccc2C3=O)CC1", + "CS(=O)(=O)N(CC(=O)NCCSCc1cccc(Cl)c1)c1ccc(F)cc1", + "CCc1cccnc1C(=O)N1CCNCC1c1cccc(Cl)c1", + "CCc1ccnc(C(=O)N2CCNC(c3ccc(Cl)cc3)C2)c1", + "O=C(NCC1CCN(c2ccncc2)CC1)c1ccccc1Cl", + "CN(C(=O)CCc1cccc(Cl)c1)C1CN(c2ccccn2)C1", + "O=C(Nc1ccc(CN2CCCCC2)cc1)c1cccnc1Cl", + "Cc1ccc2cc(S(=O)(=O)NCCn3nc(C)c(Cl)c3C)ccc2c1", + "CCc1nnc([C@H]2C[C@@H](O)CN2C(=O)C2COc3ccc(Cl)cc3C2)o1", + "NC1(Cc2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1", + "Cc1cc(N2CCC(C)CC2)n2nc(-c3ccc(Cl)cc3)nc2n1", + "Cc1cc(Sc2nnnn2CCN(C)C)n2nc(SCc3ccc(Cl)cc3)nc2n1", + "CC1CCCN(C(=O)c2ccc(COc3ccccc3Cl)o2)C1", + "Cc1noc(C2CCN(C(=O)CNC(=O)c3ccccc3OC(F)F)CC2)n1", + "Cn1cc(C(=O)N2CC3CN(c4ncnc5c4ncn5C)CC3C2)c(C(F)F)n1", + "Cc1ccc(OCC2CCN(S(=O)(=O)Cc3cccc(C(F)(F)F)c3)C2)nn1", + "CCOC(=O)CCC(=O)N1CCN(c2nc3c(C(F)(F)F)cccc3s2)CC1", + "O=C(NCC1CCN(CC(F)(F)F)CC1)c1csc(-c2ccccc2)n1", + "CN(C)c1ccc(C(=O)N2CCC(c3ccccc3F)C2)cn1", + "Cc1cc(NC(=O)NC2CC(C)(F)C2)ccc1-c1ccncc1", + "CCN1CCc2c(cccc2NC(=O)c2ccc(F)c(C)n2)C1", + "CCc1ncnc(N2CCCC(COc3cc(C#N)ccn3)C2)c1F", + "CCCn1nnnc1NCc1ccccc1OCc1ccc(F)cc1", + "Cc1nc(C)c(F)c(OCC2CCN(c3cc(C#N)ccn3)CC2)n1", + "COc1cc(CNC2CC2)ccc1OCc1ccc(F)cc1", + "COc1cccc(CNC2CC2)c1OCc1ccccc1F", + "COc1c(C)cc(NC(=O)CCc2ccccc2F)cc1C", + "Cc1ccc(OCCNC(=O)CCc2ccccc2F)cc1", + "CC(CN(C)Cc1ccccc1)OC(=O)c1ccc(F)cc1", + "CN1CCN2c3ccccc3Cc3ccccc3C2C1", + "CSc1ccccc1NS(=O)(=O)c1cc2c(s1)CCN(C(=O)C1CC1)C2", + "O=S1(=O)C[C@H](NCCc2c[nH]c3ccccc23)[C@@H](S(=O)(=O)c2cccs2)C1", + "Cn1cc(C(=O)NCC2CCN(C(=O)c3ncoc3-c3ccon3)CC2)cn1", + "COC(=O)c1ccc(OC)c(-c2c(OC)cc(OC)cc2OC)c1", + "CCOc1ccccc1C(=O)N1CCC(n2nc(C(F)(F)F)n(C)c2=O)CC1", + "Fc1ccc2ncnc(N3CC(N4CC5CCCC5C4)C3)c2c1", + "Cc1cccc(C(=O)N2CCCC(c3n[nH]c(C4CC4)n3)C2)c1F", + "CCc1ncc(NC(=O)N2CCC(Cc3ccc(F)cc3)C2)cn1", + "O=C(Nc1cc2ccccc2nn1)N1C2CCC1CC(CCF)C2", + "CCn1nccc1CN1CCC(c2noc3cc(F)ccc23)CC1", + "Cc1cc(N2CCCC2)nc(CNC(=O)Cc2ccc(F)cc2)n1", + "O=C(c1ccccc1F)N1CCCCC1c1nncn1CC1CC1", + "O=C(NCc1ccc(F)cc1)N1C2CCC1CC(n1cccn1)C2", + "O=C(NCc1ccc(F)cc1)c1nnc(CN2CCOC3(CCC3)C2)s1", + "CCn1nc(C)c(CN2CCc3[nH]cnc3C2c2ccc(F)cc2)n1", + "CCc1ncnc(N2CCCN(c3nc4ccsc4c(=O)n3C)CC2)c1F", + "COc1ccc(CCC(=O)N2CCNc3ncc(C)cc32)cc1", + "COC1CCCN(C(=O)Nc2ccncc2-c2ccccc2)C1", + "CN(CCCNc1cccc2c1NC(=O)CO2)c1ccccc1", + "Cc1cc(C)nc(NC(=O)c2ccc(C(=O)NC(C)C)cc2)c1", + "CNC(=O)C1(NC(=O)c2cc(C)c3ccccc3n2)CCCC1", + "CCC1(CC)CN(C(=O)c2ccc(=O)n(C)n2)c2ccccc21", + "CCOc1cccnc1C(=O)N1CCC(Cc2ccncc2)C1", + "CCN(CC1CCCO1)C(=O)c1cnc(-c2ccccc2)nc1", + "CCN(CC)c1ccc(/C=N/NC(=O)c2ccc(O)cc2)cc1", + "CC(C)/C=C1\\NC(=O)C(C(C)C)n2c1nc1ccccc1c2=O", + "CCOc1ccccc1C(=O)N(C)C1CN(c2ccccn2)C1", + "Cn1c(=O)c2c(-c3ccccc3)n(C(C)(C)C)cc2n(C)c1=O", + "O=C(Cn1cnc(-c2ccccc2)cc1=O)N1CCCCCC1", + "O=C(C1CN(c2ccnc3ccccc23)CCO1)N1CCCC1", + "Cc1cc(OCC2CCN(C(=O)c3ccccn3)CC2)ccn1", + "O=C(Cn1nc(C2CC2)ccc1=O)NCCCc1ccccc1", + "Cc1ccc(C(=O)NCCCNC(=O)Cc2ccccc2)cn1", + "CC(C)(C)N(NC(=O)Nc1ccccc1)C(=O)c1ccccc1", + "Cc1cccc(CCC(=O)N2CCC(Oc3ncccn3)C2)c1", + "Cc1cccc(NC(=O)Cn2cnc3c(c2=O)CCCC3)c1C", + "CC(C)(C)c1ccccc1OCC(=O)N/N=C/c1ccncc1", + "O=C(c1cnccn1)N1CCC(CCOc2ccccc2)CC1", + "CCc1ccc(N2C(=O)CC(Cn3nc(C)cc3C)C2=O)cc1", + "Cc1cc(OC2CN(C(=O)c3cccc(N(C)C)c3)C2)ccn1", + "Cc1ccc(-c2ccc(=O)n(C(C)C(=O)N3CCCC3)n2)cc1", + "O=C(Cn1ncccc1=O)N1CCC(Cc2ccccc2)CC1", + "CCNS(=O)(=O)c1ccc2c(c1)N(C(=O)Cc1ccc(OC)cn1)CC2", + "COc1ccc(S(=O)(=O)NCCc2nc(-c3ccco3)cn2C)c(C)c1", + "Cc1nn(C)c(C)c1S(=O)(=O)N1CCC2(CC1)OC(=O)c1ccccc12", + "Cc1c(CC(=O)N[C@H](CCCNC(N)=O)C(=O)O)c(=O)oc2cc(O)ccc12", + "CC(C(=O)N(C)[C@H]1CCO[C@@H]1c1cccnc1)n1cnc2c(N)ncnc21", + "O=C(NCC1CCCN(Cc2ncon2)C1)c1cccc(-n2cncn2)c1", + "Cc1cc2c(N3CC4CN(c5cc(=O)n(C)c(=O)[nH]5)CC4C3)nccn2n1", + "Cc1cc2c(N3CCCN(c4ccc5nnc(C)n5n4)CC3)nccn2n1", + "OC(c1ccccc1)(c1ccccc1)C1CCNCC1", + "CCOc1ccccc1C(=O)N1CCSC(c2cccs2)CC1", + "CN(C)CCSC1c2ccccc2CSc2ccccc21", + "Cc1cnc(NC(=O)Nc2cc(Br)c(C)cc2OC[C@@H]2CNCCO2)cn1", + "CCCCCC(C)OC(=O)COc1ccc(Cl)c2cccnc12", + "CCOc1c(CNCC(O)c2ccccc2)cc(Cl)cc1OC", + "CC(=O)N1CCN(CCOCc2ccn(-c3ccc(F)c(F)c3)n2)CC1", + "O=S(=O)(c1cc(-c2cc(C(F)(F)F)on2)cs1)N1CCN(C2CCCCC2)CC1", + "CS(=O)(=O)c1ccc([C@@H](CC2CCCC2)C(=O)Nc2nccs2)cc1", + "CC(C)(CNC(=O)CCNS(=O)(=O)c1ccc2ccccc2c1)C(=O)O", + "CC1=C(C(=O)N2CCN(S(=O)(=O)c3ccc(C(=O)O)cc3)CC2)CCC1", + "O=C(NS(=O)(=O)c1ccc2c(c1)CCO2)C1CCN(C(=O)C2CC2)CC1", + "c1ccc(-c2cnc(NC3CCN(C4CC4)CC3)cn2)cc1", + "CC(C)CC(=O)Nc1nc2cc3sc(NC(=O)CC(C)C)nc3cc2s1", + "CC1CCN(c2nc(Nc3ccccc3)c3cnn(C)c3n2)CC1", + "CC(C)(C)c1ccc(N2CCN(c3ccc(C#N)nc3)CC2)nn1", + "CN(C)c1ccc(N2CCN(Cc3ccc(C#N)cc3)CC2)nn1", + "Cc1cccc(N2CCN(c3nccn4c(C)nnc34)CC2)c1C", + "Cn1cnc2c(N3CCN(CCc4ccccc4)CC3)ncnc21", + "COc1c(C(=O)NCCN2CCCCC2C)sc2cc(Cl)ccc12", + "O=C(C1CCCCO1)N1CCC(COc2cccc(C(F)(F)F)n2)CC1", + "CC(=O)NCC1CN(C(=O)c2ccc3c(c2)CCC(=O)N3C)CCO1", + "CCC(CC)n1nccc1C(=O)NC(C(=O)OC)c1cccc(O)c1", + "COc1cccc(OCc2nc(CC(=O)NC3CCCCC3)no2)c1", + "CCC1(CC)NC(=O)N(CC(=O)N2CCc3ccc(O)cc3C2)C1=O", + "O=C(O)c1ccc(NC(=O)C2CCN(C(=O)N3CCCC3)CC2)cc1", + "Cc1cccnc1OCC1CCN(C(=O)CN2C(=O)CCC2=O)CC1", + "Cc1cc(OCC2CCCN(C(=O)CN3C(=O)CCC3=O)C2)ccn1", + "CCOc1ccc(OC(C)C(=O)NCCCn2ncccc2=O)cc1", + "CCOC(=O)CN1CCC(N2CC(=O)N(c3ccccc3)C2=O)CC1", + "CC1CCN(C(=O)CN2CCN(c3ccc4c(c3)OCO4)C2=O)CC1", + "Cc1cccc(OCC(=O)N2CCCC(OCc3nc(C)no3)C2)c1", + "CCCc1c(C)nc2ncnn2c1N1CCN(c2ccccn2)CC1", + "Cc1cnc(N(C)C2CCCN(c3ncnc4c3ccn4C)C2)nc1", + "CCc1c(C)nc(C)nc1N1CCN(c2ccn3nccc3n2)CC1", + "CC(CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1", + "CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1", + "CCOc1ccc(C(=O)N2C3C=CCC2CC3)cc1OCC", + "CCCCC(CC)CNC(=O)c1cc2ccccc2c(=O)o1", + "COC1=CCC2=C(CCNC2Cc2ccc(O)c(OC)c2)C1", + "COc1cc(OC)c(OC)cc1CNC(C)c1ccccc1", + "CCN(C(=O)C12CCC(C)(C(=O)O1)C2(C)C)c1ccccc1", + "O=C(O)C1CCCCC1C(=O)Nc1ccc2c(c1)CCCC2", + "COc1cccc(OCC(O)CNC(C)c2ccccc2)c1", + "Cc1ccc(C)c(NC(=O)C2CC(=O)OC23CCCCC3)c1", + "CCCCN(CCCC)C(=O)c1cc2ccccc2c(=O)o1", + "Cc1ccc(C(C)(C)C)c(OCC(=O)NCc2ccco2)c1", + "CC1(C(=O)O)CCC(C(=O)N2CCc3ccccc32)C1(C)C", + "O=C(O)C1CCCCC1C(=O)Nc1cccc2c1CCCC2", + "CC(O)(CNC(=O)CCCc1ccccc1)Cc1ccco1", + "O=C(C1CCOCC1)N1CCCCC(c2ccc(F)cc2)C1", + "CCSC1CCCCN(C(=O)CN2C(=O)Cc3ccccc32)C1", + "CN1CCC2CN(S(=O)(=O)C3=Cc4ccccc4CC3)CC2C1", + "CSCC[C@@H](CO)NC(=O)c1ccc2[nH]c3c(c2c1)CCCC3", + "c1csc(COc2ccc(CNCCN3CCOCC3)cc2)c1", + "CC(C)(C)C1CCc2c(sc(NC(=O)C3CCCO3)c2C#N)C1", + "CC(C)OCCCn1c(SCC2CC2)nc2ccccc2c1=O", + "CCCn1cc(SCC(=O)NCC2CCCO2)c2ccccc21", + "Cc1ccc(NC(=O)NCCC(CCO)c2cccs2)cc1C", + "CC(O)(CNC(=O)NCCCc1ccccc1)Cc1ccsc1", + "CC(C)(C)NC(=O)COc1ccc(CNCc2cccs2)cc1", + "CN(C)c1ccc(SCOCSc2ccc(N(C)C)cc2)cc1", + "Cc1cc(C)nc(SCC[S+]([O-])c2ccc(C(C)(C)C)cc2)n1", + "COc1cccc2ccn(CCC(=O)N[C@H](CCCNC(N)=O)C(=O)O)c12", + "Cn1c(=O)c2c(ncn2CC(O)CN2CCN(c3ncccn3)CC2)n(C)c1=O", + "CC1(C)CC(NC(=O)NCC2(c3ccc(F)cc3)CC2)CCO1", + "COc1ccc(F)cc1CCNC(=O)C1CC12CCC(N)CC2", + "CC(C)C(=O)NCC(Cc1cccc(F)c1)N1CCCCC1=O", + "COc1ccc(NC(=O)C2CCNC(=O)C2)c(N2CCN(C(C)=O)CC2)n1", + "COc1cc(C(=O)NCc2nnnn2C2CCCCC2)cc(OC)c1OC", + "CCOCCOc1cccc(NC(=O)C2CCCCC2C(=O)O)c1", + "CCOc1ccccc1CCC(=O)N1CC(OC)CC1C(=O)OC", + "C/C=C1/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@@H]23", + "CN(CC1CCN(C(=O)OC(C)(C)C)CC1)c1cc(C(F)(F)F)ccn1", + "Cc1ccc2ncnc(N3CCN(CC(C)(C)O)CC3C)c2c1", + "CN(C)c1nccc2c1CN(C(=O)[C@]13CCC[C@H]1NCC3)CC2", + "CCn1c(C2CCN(C(=O)CC(C)(C)C)C2)nc2cccnc21", + "Cc1ccc(-c2noc(CCN3CCN(C(C)C)CC3)n2)cc1", + "Cc1ccn2cc(C(=O)NCCN(C)C3CCCCC3)nc2c1", + "Cc1nc(C(C)(C)C)sc1C(=O)N(C)Cc1cnc(C(C)C)nc1", + "CCCCNc1nc(SCC(=O)NC(C)CC)nc2ccccc12", + "CC(C)(C)NC(=O)NCC1CCN(c2nc3ccccc3s2)CC1", + "Cc1nc(C)c(C)c(OCC2CCN(Cc3csc(C)n3)CC2)n1", + "Cc1ccc(N2CC3CN(C(=O)CSC4CCCC4)CC3C2)nn1", + "CCCCN(CC)C(=O)C1CCCN(c2nc3cccnc3s2)C1", + "Cn1cnc2c(N3CCCC3C(=O)NCC3CCCCC3)ncnc21", + "Cc1cnc(NC[C@H]2CC(=O)N(C(C)(C)C)[C@@H]2c2cnn(C)c2)nc1", + "CN(C)C[C@@H](NC(=O)N1Cc2c(N)n[nH]c2C1(C)C)c1ccccc1", + "CCC(CC)C(=O)NCCNc1ccc(Nc2cccc(C)n2)nn1", + "Cc1ccc(-n2nnnc2CN2CCN(C(=O)C(C)(C)C)CC2)cc1", + "CC(C)c1noc(CN2CCN(c3cc(C4CCC4)ncn3)CC2)n1", + "CCCc1cc(N2CCN(C(=O)C3CCC3)CC2)nc2nnc(C)n12", + "Cc1nc2c(c(N3CCN(Cc4nc(C(C)C)no4)CC3)n1)CCC2", + "Cc1cc(N(C)C)nc(NCCNC(=O)Nc2ccc(C)c(C)c2)n1", + "Cc1cc(C)n(CCC(=O)N2CCCC(c3n[nH]c(C4CC4)n3)C2)n1", + "CCCn1c(CNCC2(O)CCCCC2)nc2ccccc21", + "Cc1ccc(C)c(NC(=O)N2CCCC(N3CCCC3)C2)c1", + "CN(C(=O)N1CCC(Cc2cccnc2)CC1)C1CCCC1", + "CN1CCN(C(=O)N2CCCCC(c3ccccc3)C2)CC1", + "Cc1cccc(N2CCN(CC3CC(=O)N(C)C3)CC2)c1C", + "NC(=O)C1(N2CCCCC2)CCN(Cc2ccccc2)CC1", + "O=c1ccc(C2CC2)nn1CC1CCN(C2CCCC2)CC1", + "Cc1cccc(N2CCN(C(=O)NC3CCCCC3)CC2)c1", + "O=C(NCCN1CCN(c2ccccc2)CC1)C1CCCC1", + "O=C(NCC1CC1)C1CCCN(CC(=O)N2CCCC(C(F)(F)F)C2)C1", + "CN=S1(=O)CCC2(CC1)CN(CC(C)c1ccccc1)CCO2", + "COc1ccc(S(=O)(=O)NCCC(=O)NC2CCCCCCC2)cc1", + "O=C(CCC1CCCCO1)N1CCN(c2cc(C3CC3)[nH]n2)CC1", + "CC1(C)CCC(NC(=O)c2ccnn2C2CCCC2)(C(N)=O)CC1", + "Cc1cccc(CCN2CCN(C(=O)CN3CCOCC3)CC2)n1", + "CC1CCN(c2ccc(CNC(=O)N3CCC(O)CC3)cn2)CC1", + "CN1CCN(c2cccc(C(=O)NCC3(C)CCCCO3)n2)CC1", + "CC1CN(C(=O)c2nn(C)c3c2CCCC3)CC1N1CCOCC1", + "Cc1nc(C(C)C)[nH]c(=O)c1C(=O)NC1C2CCCC1CC(N)C2", + "CC(NC(=O)CC(C)(C)C)C(=O)N1CCN(c2ccccn2)CC1", + "CC(=O)Nc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)N3CCCCCC3)CC2)cc1", + "Cc1ccc(C(CNC(=O)C2CCCN(C)C2)N(C)C)cc1", + "CCCCc1ccc(NC(=S)NCCCN2CCOCC2)cc1", + "Cc1sc(C)c(CN2CCCCC2)c1CN1CCCCC1", + "CC(C)C(NC=O)C(=O)OCC(O)C(O)C(O)C(O)COC(=O)C(NC=O)C(C)C", + "CNC(=O)CN1CCC(NC(=O)NC(C)C2CC3CCC2C3)CC1", + "CC(C)C(O)(CO)CCO[C@@H]1O[C@H](CO[C@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O", + "COc1ccc2nc(Cl)c(-c3nnc4c(Cl)nc5ccccc5n34)cc2c1", + "Cc1cccc(F)c1C(=O)Nc1cnc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1", + "O=C(O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12", + "O=C(Nc1cncc(-c2nc3ccccc3o2)c1)c1cccc(Cl)c1", + "O=C(N/N=C/c1cccc(O)c1)c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1", + "O=C(O)c1cccc(Nc2c(-c3cccc(Cl)c3)nc3cnccn23)c1", + "Cn1cc(-c2ccc3nnc(C(F)(F)c4ccc5ncccc5c4)n3n2)cn1", + "O=C(Nc1ccc(-c2nc3ccccc3s2)c(O)c1)c1cccnc1", + "c1ccc(-c2cc(-c3cccs3)cc(-c3ccccn3)n2)nc1", + "O=C(Nc1ccc(-c2cc3ccccc3o2)cc1)c1ccco1", + "Cc1ccc2cc(-c3nc4ccccc4cc3C(=O)O)oc2c1", + "O=C(CSc1ncn(-c2ccccc2)n1)Nc1nc(-c2ccc(Br)cc2)cs1", + "O=S(=O)(NCc1ccco1)c1ccc(Cl)c(-c2nnc(-c3ccccc3)o2)c1", + "Cc1cc(C(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)on1", + "O=c1c2nnn(-c3ccccc3)c2ncn1CC(O)c1ccc(OC(F)(F)F)cc1", + "O=c1[nH]c(Cc2ccccc2)nc2scc(-c3ccccc3)c12", + "O=C(Cc1cccc2ccccc12)Nc1ccc2scnc2c1", + "C=C=CC(=O)c1ccccc1C#Cc1ccc(OC)cc1", + "O=C(O)c1cc2c(Cl)c(N3CCN(S(=O)(=O)c4c(Cl)cccc4Cl)CC3)ccc2o1", + "COC(=O)c1nn(Cc2ccc(Cl)cc2)c2c1Cc1ccccc1-2", + "Cc1ccc(-c2cc3ncc(-c4ccc(Cl)cc4)c(N)n3n2)cc1", + "Cc1cc(Cl)ccc1OCC(=O)Oc1cccc2ccccc12", + "Cc1nc(-c2ccc3c(c2)CCN3C(=O)c2ccc(F)cc2)cs1", + "O=S(=O)(c1ccc2nncn2c1)N(Cc1ccccc1)c1cccc(F)c1", + "O=C(Cc1coc2ccc3ccccc3c12)NCc1ccco1", + "CC(OC(=O)c1ccc2ccccc2n1)C(=O)c1ccccc1", + "O=C(c1cc2ccccc2c(=O)o1)N1CCCc2ccccc21", + "CC(=O)Nc1ccc(OC(=O)c2cccc3ccccc23)cc1", + "O=C(Cc1ccc2ccccc2c1)Nc1ccc2c(c1)OCO2", + "Cc1cccc(NC(=O)c2ccc(C(=O)c3ccccc3)o2)c1", + "O=C(O)c1c2c(nc3ccccc13)/C(=C\\c1ccco1)CCC2", + "O=C(NCc1ccc2c(c1)OCO2)c1cccc2ccccc12", + "CCc1nc(-c2ccc(Cl)c(F)c2)nn1CC(=O)NCc1cc(Cl)cc(Cl)c1", + "CCS(=O)(=O)c1ccc2c(c1)N(Cc1nc(-c3ccccc3Cl)no1)C(=O)CO2", + "O=[N+]([O-])c1ccc(S(=O)(=O)N2CCN(c3ccnc4cc(Cl)ccc34)CC2)c([N+](=O)[O-])c1", + "Cc1ccc(-c2cnc(SCC(=O)Nc3cc(F)ccc3F)o2)cc1C", + "O=S(=O)(c1cccc(F)c1)N1CCn2cccc2C1c1ccccc1F", + "Cc1ccc(C)c2sc(N3CC(OC(=O)c4c(F)cccc4F)C3)nc12", + "O=C(Cn1nc(-c2cccnc2)n(C2CC2)c1=O)Nc1ccc(OC(F)(F)F)cc1", + "Cc1c(-c2ccc3c(c2)CN(C2CC2)C3=O)nnn1-c1cccnc1F", + "Cc1nc(-c2cnccn2)nc2c1CCC(=O)N2Cc1ccccc1F", + "CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)cc2)NC(=O)N1", + "O=C(O)c1ccc(CNCc2ccc(-c3ccccc3F)o2)cc1", + "COC(=O)c1cc(OCc2ccccc2F)c2cc(C)ccc2n1", + "Cc1nc(-c2ccc(-c3noc(C(C)NC(=O)c4ccco4)n3)cc2)cs1", + "O=C(O)Cc1ccc(Nc2nccc(Nc3ccc(O)c(C(=O)O)c3)n2)cc1", + "Cc1ccnc(NC(=O)c2sc3nc(-c4ccccc4)cn3c2C)c1", + "Cn1cc(-c2ccc(CNC(=O)c3cc4ccccc4s3)cn2)cn1", + "Cc1nc2ccccn2c1C(=O)NCc1cncc(-c2cccs2)c1", + "Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1", + "NC(=O)C[C@H](NC(=O)c1cn[nH]c1-c1ccccc1Cl)c1ccccc1", + "O=C(NCc1nc2ccccc2[nH]1)C1CC(=O)N(c2ccc(Cl)cc2)C1", + "Cc1ccc(N2C(=O)C3N=NN(Cc4ccc(Cl)cc4)C3C2=O)cc1C", + "Cc1nn(C)c(NC(=O)NCc2cc(F)c(F)c(F)c2)c1-c1ccccc1", + "CC(c1ccc(F)c(F)c1)N(C)C(=O)c1cn(Cc2cccc(F)c2)nn1", + "N#Cc1cc2c(nc1N1CC(Oc3ccnc(C(F)(F)F)c3)C1)CCCC2", + "CSc1cccc(NC(=O)c2sccc2S(=O)(=O)N(C)c2ccc(F)cc2)c1", + "O=C(Cc1ccccc1)Nc1cc(OCc2ccccc2)ncn1", + "O=C(CCc1ccccc1)N/N=C/c1ccc2cccc(O)c2n1", + "COc1ccc2ccccc2c1/C=N/NC(=O)Nc1ccccc1", + "Cc1ccc2ncc(C(=O)N3CCc4ccccc4C3)c(=O)n2c1", + "CCOC(=O)c1nc(N2CCc3ccccc32)c2ccccc2n1", + "c1ccc2oc(C3CCCN(c4nc5ccccc5o4)C3)nc2c1", + "O=C(Cn1ncc2ccccc2c1=O)N[C@@H](Cc1ccccc1)C(=O)O", + "O=C(Cn1cnc2ccccc2c1=O)N[C@@H](Cc1ccccc1)C(=O)O", + "CCOC(=O)c1nc(NCc2ccc3c(c2)OCO3)c2ccccc2n1", + "CO/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC(=O)c3ccco3)CS[C@H]12)c1csc(N)n1", + "c1ccc(C2=Nn3c(CN4CCc5ccccc54)nnc3SC2)cc1", + "c1ccc(-c2nnc3sc(Cc4ccc5c(c4)CCCC5)nn23)nc1", + "c1ccc2nc(N3CCN(c4nsc5ccccc45)CC3)cnc2c1", + "Cc1ccc(C)c(CSc2ccc3nnc(-c4cccnc4)n3n2)c1", + "c1cnc2nc(C3CCN(c4nc5cnccc5s4)CC3)ccc2c1", + "Cc1nc2nc(-c3ccccc3)nn2c(Sc2ccccc2N)c1C", + "CN(C)C(=O)c1ccc(S(=O)(=O)c2ccc(NC(=O)[C@@](C)(O)C(F)(F)F)c(Cl)c2)cc1", + "O=C(Cc1csc(Nc2cccc(Cl)c2)n1)NCCc1ccccc1", + "NC(=O)N1CCc2cc(NC(=O)c3cc(N4CCNC4=O)ccc3Cl)ccc21", + "Cc1nn(CC(=O)NCCc2c[nH]c3ccc(Cl)cc23)c(=O)c2noc(C)c12", + "Cn1c(=O)c(Oc2ccc(F)cc2F)cc2cnc(NC3CCOCC3)nc21", + "O=C(Cc1ccc(F)cc1)N1CCN(c2nc(-c3ccsc3)cs2)CC1", + "O=C(C1CC1)N1CCCc2ccc(NS(=O)(=O)c3ccc(Br)cc3)cc21", + "COc1cccc(Nc2ncc3c(n2)CCN(Cc2cc(Br)cs2)C3)c1", + "C[C@H]1COCCN1c1nc(NCc2cccnc2C(F)(F)F)c2cccnc2n1", + "O=C(CCC(=O)N1CCc2sccc2C1)NC(C(=O)O)c1ccccc1F", + "O=c1cc(CO)oc(CN2CCC(c3noc4cc(F)ccc34)CC2)c1O", + "Cc1ccc(S(=O)(=O)CCC(=O)Nc2ncn(Cc3cccc(F)c3)n2)cc1", + "CNS(=O)(=O)c1cccc(C(C)NC(=O)c2cn[nH]c2-c2ccccc2F)c1", + "Cc1nc(N2CC3CN(c4cc(=O)n5ccccc5n4)CC3C2)[nH]c(=O)c1F", + "COc1cc(-c2noc(C3NCCOc4ccccc43)n2)ccc1C", + "COc1cccc(OC)c1C(=O)Nc1cnn(-c2ccccc2)c1C", + "O=C1CCN(C(=O)c2ccc(C(=O)Nc3ccccc3)cc2)CCN1", + "COc1cccc(-c2cc(C(=O)Nc3cc(CO)ccc3C)[nH]n2)c1", + "Cc1ccc(-c2nc(CCNC(=O)c3ccc(=O)n(C)c3)co2)cc1", + "COCc1cccc(C(=O)N(C)Cc2nc(=O)c3ccccc3[nH]2)c1", + "CC(C)n1nccc1-c1ncccc1COc1cccc(O)c1C=O", + "CC(=O)N1N=C(c2ccc(N)cc2)c2cc3c(cc2C[C@H]1C)OCO3", + "O=C(Cc1n[nH]c(=O)c2ccccc12)N[C@H](CO)Cc1ccccc1", + "Cc1noc(C)c1CC(=O)NCc1cccnc1Oc1ccccc1", + "CN(Cc1cccnc1Oc1ccccc1)C(=O)NCc1ccco1", + "CC/C(=N/NC(=O)c1c(-c2ccccc2)noc1C)c1ccc(C)o1", + "Cn1nc(CNC(=O)c2cc(=O)c3ccccc3o2)c2c1CCCC2", + "CCOc1ccccc1NC(=O)NCc1ccc(-c2ccco2)nc1", + "COc1ccc(C(=O)Nc2nnc(Cc3ccc(C)cc3C)o2)cc1", + "COc1cc(=O)n(-c2ccccc2)cc1C(=O)NCCn1cccc1", + "CC(C)n1cnc2cc(CNC(=O)c3ccc4c(c3)OCO4)ccc21", + "Cc1ccc2c(Nc3ccc(O)cc3)c(C(=O)OC(C)C)cnc2n1", + "Cc1ccc(C(=O)NCCCNc2cc(=O)oc3ccccc23)cn1", + "CCn1cc(C(=O)NCc2ccccn2)c(=O)c2cc(OC)ccc21", + "CCn1cc(NC(=O)NCc2ccc3c(c2)OCO3)c2ccccc21", + "Cc1ccc(CNC(=O)COc2cc(=O)n3cccc(C)c3n2)cc1", + "CCc1nnc(-c2cccc(OCC(=O)Nc3ccccc3C)c2)o1", + "Cc1ccccc1CC(=O)N1CCC(c2noc(-c3ccco3)n2)C1", + "CCOc1ccc(NC(=O)NCc2ccnc(-c3ccco3)c2)cc1", + "Cc1ccccc1C(=O)Nc1ccc(C(=O)NNC(=O)C2CC2)cc1", + "COc1cccc(N2CC(NC(=O)c3cccc(C(N)=O)c3)CC2=O)c1", + "COC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(C)nc2onc(C)c12", + "COc1cccc(Oc2c(C)nc(N)nc2-c2ccc(OC)cc2O)c1", + "CCOc1ccc(-c2ccc(=O)n(CCNC(=O)c3ccco3)n2)cc1", + "CSc1nc(NNC(=S)NC(=O)c2ccccc2)c2c3c(sc2n1)CCCC3", + "CCCNS(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1", + "NC(=O)CCNCC(c1ccccc1Cl)c1c[nH]c2ccccc12", + "CC(C)NC(=O)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1", + "Cc1ccc(Cl)cc1NC(=O)Cn1cnc2nc(N3CCCCC3)sc2c1=O", + "O=C(c1ccncc1)N1CCC(CNS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1", + "Cc1nn(CCNS(=O)(=O)Cc2ccc(C(F)(F)F)cc2)c(C)c1-c1ccco1", + "NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(-c4cccc(SC(F)(F)F)c4)nn23)[C@H](O)[C@@H]1O", + "O=C(c1n[nH]c2c1CCCC2)N1CC[C@@H](Nc2nc3c(F)cccc3o2)C1", + "O=C1NCCc2ccc(NC(=O)N3CCN(c4ncccc4F)CC3)cc21", + "Fc1ccc(-c2noc(-c3ccc(NCCN4CCOCC4)nc3)n2)cc1", + "CC(C)c1ccc(CNC(=O)CSc2nc3ccccc3o2)cc1", + "Cc1ccc(C)c(CNC(=O)c2c(C)sc3ccn(C)c(=O)c23)c1", + "c1ccc(OCCNCc2ccc(OCc3cccs3)cc2)nc1", + "CC(CCc1ccccc1)NC(=O)Cc1cc(-c2cccs2)on1", + "CCOc1ccc2nc(NC(=O)C(CC)c3ccccc3)sc2c1", + "CCc1c(C)nc2sc(C(=O)c3ccc(OC)cc3)c(N)c2c1C", + "Cc1cc(C)c(C)c(S(=O)(=O)Nc2cnc3ccccc3c2)c1C", + "Cc1ccccc1NC(=O)N(CCc1cccs1)Cc1ccco1", + "CCOc1ccc2nc(NC(=O)CCCc3ccccc3)sc2c1", + "COc1ccc(OC)c(S(=O)(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)c1", + "O=C(/C=C/c1ccc(O)cc1)CCCCc1ccc(O)cc1", + "C/C=C(/C)C(=O)OC1c2c(ccc3ccc(=O)oc23)OC(C)(C)C1O", + "C[C@@H]1[C@H](O)[C@@H]2OC(=O)C3=C2[C@H](CCC3)[C@@]12C[C@@H](c1ccoc1)OC2=O", + "CC1CC(=O)C2=C(CCC3(O)C(O)c4c(O)cccc4C(=O)C23O)C1", + "C[C@@H]1CC(=O)C2=C(C1)C[C@@H](O)[C@@]1(O)C2C(=O)c2cccc(O)c2[C@@H]1O", + "COC(=O)C1C(CC(C)=O)C=CC(O)C12Oc1cc(C)cc(O)c1C2=O", + "CC1CC(=O)C2C(O)(C1)CC(O)C13OC21C(=O)c1cccc(O)c1C3O", + "C[C@H]1CC(=O)C2=C(C1)C(O)C(O)[C@@]1(O)[C@H]2C(=O)c2cccc(O)c2[C@@H]1O", + "Cc1c(F)cccc1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)[C@H]2CCCNC2)c1O", + "CN1c2ccc(F)cc2N(CCNC(=O)C(C)(C)Oc2ccc(Cl)cc2)S1(=O)=O", + "O=C(CCc1cccc(Cl)c1)N1CCCC(Oc2ccncc2)C1", + "O=C(CCc1ccccc1)N1CCC(Oc2ccncc2Cl)CC1", + "Cc1cc(OCC2CCCN(C(=O)c3ccc(Cl)cc3)C2)ccn1", + "Cc1cccnc1OCC1CCN(C(=O)c2ccccc2Cl)CC1", + "Cc1ccc(C(=O)N2CCC(Oc3ncccc3Cl)CC2)cc1C", + "Cc1cc(C)c(C(=O)N2CCC(O)(c3ccc(Cl)cc3)CC2)c(=O)[nH]1", + "O=C(CNc1cccc(Cl)c1)NC1CCCN(c2ncnc3[nH]ccc23)C1", + "Cc1cc(C)n(-c2ccc(NC(=O)c3cnn(C(C)(C)C)c3C(F)(F)F)cn2)n1", + "CC1CN=C2C=C(N3CCN(C(=O)Nc4ccc(C(F)(F)F)cc4)CC3)N=CN21", + "CC1CCc2c(N3CCC(O)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23", + "O=C(NC1CCCN(c2ccccc2F)C1=O)c1cnc2n1CCCC2", + "Cn1nccc1C1CCCN(C(=O)c2cc3c(cc2F)NC(=O)CC3)C1", + "Cc1cnc(OCC23CCCC2CN(C(=O)c2ccncc2F)C3)nc1", + "O=C(Nc1nc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)cs1)C1CC1", + "CCOc1cc(CNCCc2ccccc2)cc(I)c1OCC#N", + "Cc1cc(N2CCN(c3nccc4ccccc34)CC2)nc(C)n1", + "Cn1c(N2CCC3CN(c4ccccn4)CC32)nc2ccccc21", + "Cc1ccc(-c2nc3nc4c(c(N5CCCC5)n3n2)CCC4)cc1", + "Cc1ccc(C2CC(c3cccc(C)c3)n3nc(N)nc3N2)cc1", + "c1ccc(CC2CCN(c3nnnn3-c3ccccc3)CC2)cc1", + "COc1cccc2sc(N3CCN(c4nc(C)nc5c4cnn5C)CC3)nc12", + "O=C(c1ccc(O)cc1O)N1CCCCC1Cc1ccccc1", + "Cc1ccc(OC(=O)CCC(=O)NC(C)c2ccccc2)cc1", + "COc1ccc(CC(=O)NCC2Cc3ccccc3CO2)cc1", + "O=C(NCC1(O)CCOCC1)c1ccc(-c2ccccc2)cc1", + "COc1ccc2c(c1)CCN=C2Cc1ccc(OC)c(OC)c1", + "COc1ccc(C(=O)N2CCCCc3ccccc32)cc1OC", + "COc1ccc(C2CCN(C(=O)c3ccccc3OC)C2)cc1", + "COc1cc(CC(=O)N2CCC(c3ccccc3)C2)ccc1O", + "CC(NC(=O)CCC1COc2ccccc2O1)c1ccccc1", + "COc1ccc(OCC(=O)N2CCC(c3ccccc3)C2)cc1", + "CCOCCOc1ccc(C(=O)N2CCc3ccccc32)cc1", + "COc1ccc(C(=O)Nc2cccc3c2CCCC3)c(OC)c1", + "O=C(NCC1CCCO1)c1cccc(OCc2ccccc2)c1", + "COc1ccc(CC(=O)Nc2ccc3c(c2)CCC3)cc1OC", + "CCCc1cc(=O)oc2c(C)c(OCC(=O)N[C@@H](CC(=O)O)C(=O)O)ccc12", + "Cc1ccc(N2CCN(C(=O)N(C)c3ccccc3)CC2)cc1Cl", + "O=C(NCc1ccc(Cl)cc1)N1CCN(Cc2ccccc2)CC1", + "COc1cccc(CN2CCC3CN(c4ccccn4)CC32)c1Cl", + "O=C(NCCCc1ccccc1)Nc1ccc(Cl)c(N2CCCS2(=O)=O)c1", + "COCC1(O)CCN(C(=O)Nc2ccnc(Oc3ccccc3Cl)c2)CC1", + "CSc1cccc(NC(=O)CN2CCc3ccc(O)cc3CC2)c1", + "Cc1ccc(CC(=O)Nc2nc3c(s2)C(=O)CC(C)(C)C3)c(C)c1", + "CCC(C(=O)Nc1sc2c(c1C(N)=O)CCCC2)c1ccccc1", + "CCC(C(=O)NCc1cccs1)N1C(=O)CCCc2ccccc21", + "CCCCOc1cccc(C(=O)NC(=S)Nc2ccc(C)cc2)c1", + "CCc1ccccc1NC(=O)CSCC(=O)Nc1ccc(C)cc1", + "CC(C)c1cccc(C(C)C)c1NC1=NS(=O)(=O)c2ccccc21", + "Cc1cc2ncn(S(=O)(=O)c3c(C)c(C)cc(C)c3C)c2cc1C", + "CCc1ccc(/C=N/NC(=O)c2ccc(OC3CCCC3)cc2)s1", + "CCC(C)Oc1ccc(OCCSc2nc3ccccc3[nH]2)cc1", + "CCCS(=O)(=O)c1nc2ccc(NS(=O)(=O)c3cc(C)c(C)cc3C)cc2s1", + "CCN(CC)c1ncc2c(c1C#N)N(Cc1ccccc1)CC2", + "c1ccc(N2CC3CN(c4cc(C5CC5)ncn4)CC3C2)cc1", + "Cc1cc(NC2CCCC2)n2nc(C)c(-c3ccccc3)c2n1", + "CCCc1cc(NC(C)CC)n2c(nc3ccccc32)c1C#N", + "Cn1c(N2CCC(Cc3ccccc3)CC2)nc2cccnc21", + "c1ccc(CCN2CCN(c3cc(-n4ccnc4)ncn3)CC2)cc1", + "Cc1ccnc(CN2CCC(c3nc(-c4ccccc4)n[nH]3)CC2)n1", + "c1ccc(N2CCN(c3c4c(nc5ncnn35)CCCC4)CC2)cc1", + "Cc1ccc(C)c(N2CCN(c3cc(-n4ccnc4)ncn3)CC2)c1", + "Cc1nc(-c2cccc(NC(=O)c3cn(C4CCNCC4)nn3)c2)oc1C", + "C[C@H]1Cc2c(C(=O)NCc3cccnc3-n3ccnc3)nn(C)c2[C@@H](C)O1", + "CN(C)c1nc2ccc(NC(=O)c3cncc(N4CCOCC4)c3)cc2[nH]1", + "Cn1ncnc1C(=O)N[C@@H]1CC(Cn2ccnc2-c2ccccc2)C[C@H]1O", + "C/C(=N\\NC(=O)CCCC(=O)N/N=C(\\C)c1cccnc1)c1cccnc1", + "CC(C)c1noc(CCCN2CC(=O)C(c3nc4ccccc4[nH]3)=C2N)n1", + "Cc1nc(N2CCC(N3CC(=O)N(C4CC4)C3=O)CC2)c2ccncc2n1", + "Cc1[nH]ncc1CCCNC(=O)CCNC(=O)c1cc2cccc([N+](=O)[O-])c2[nH]1", + "CC(=O)Cc1cc(=O)c2c(C)cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2o1", + "CC(=O)Cc1cc(=O)c2c(C)cc(O)c(C3OC(CO)C(O)C(O)C3O)c2o1", + "Cc1cnn(C2CCN(C(=O)NCC3(c4cccc(Br)c4)CC3)C2)c1", + "CC(C(=O)N/N=C/c1ccc(N(C)C)c(Br)c1)N(c1ccccc1)S(C)(=O)=O", + "CCc1cc(=O)n(CC(=O)Nc2ccc(OC)c(Cl)c2)c(N2CCOCC2)n1", + "Cc1ccc(Cl)cc1NC(=O)CN(C)S(=O)(=O)c1c[nH]c(C(=O)N2CCCC2)c1", + "Cc1nn2c(c1-c1ccc(Cl)c(S(=O)(=O)NCCC(C)C)c1)NC(=O)CCC2=O", + "CC(C)CCN1c2nc(Nc3cc(F)c(O)c(F)c3)ncc2N(C)C(=O)C1C", + "CSc1ccc(CN2CCC3CN(c4ccccn4)CC32)cc1", + "CCCCc1ccc(-c2c(C#N)c(N)nc3c2CCCCC3)s1", + "Cc1cccc(N2CN(CCc3ccccc3)CNC2=S)c1C", + "CCCC/C(=N\\NC(=S)Nc1cccc(C)c1)c1ccccc1", + "O=C(CCn1ccc2cccnc21)N[C@@H]1CC(Cn2cccn2)C[C@H]1O", + "CCn1cc(C2CCN(C(=O)c3ccc4[nH]c(=O)n(C)c4c3)CC2)cn1", + "CC(C)c1cc(NC(=O)c2ccc3c(c2)[nH]c(=O)n3C2CCCC2)n[nH]1", + "Cc1cc(C(=O)N2CCCC(n3ccnc3)C2)c2c(C(C)C)noc2n1", + "O=C(NC1CCN(C2CCCCC2)C1=O)c1ccnc(-c2ncc[nH]2)c1", + "O=C(NC1CCCN(c2cccnn2)C1)[C@H]1CCO[C@@H]1c1cccnc1", + "NC(=O)c1ncn(C2CCN(C(=O)C3(c4ccccc4)CC3)CC2)c1N", + "CNC(=O)c1ccc(NC(=O)N2CCCC2(C)Cc2ccccc2)nn1", + "CCn1nc(C)cc1C(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1", + "CCOc1ncccc1C(=O)N(C)C1CN(c2cc3c(nn2)CCC3)C1", + "Cc1ccc(Cc2noc(CN3CCCCC3c3nc(C)no3)n2)cc1", + "COCC1CCN(C(=O)c2ccc3ccc(OC)cc3c2)CC1", + "CC(Nc1cccc(Oc2ccccc2)c1)C1(O)CCOCC1", + "CCOc1ccccc1O[C@H](c1ccccc1)[C@H]1CNCCO1", + "COc1cc2c(cc1OC)[C@@H](Cc1ccc(O)cc1)N(C)CC2", + "CCOCCOc1ccc(C(=O)NCCc2ccccc2)cc1", + "CC(C)(C)C(=O)Nc1ccccc1OCCOc1ccccc1", + "COc1ccc(CCC(=O)NCC(C)(O)c2ccccc2)cc1", + "CC(C)c1ccc(OCC(=O)NCCOc2ccccc2)cc1", + "COc1ccc(C(O)(c2ccc(OC)cc2)[C@@H]2CCCN2)cc1", + "COc1ccc2cc(C(C)C(=O)NCC3CCCO3)ccc2c1", + "COc1ccccc1OCCCC(=O)Nc1ccc(C)c(C)c1", + "COc1cccc(OCC(O)CN2CCc3ccccc3C2)c1", + "CCOc1ccc(CC(=O)NCc2ccccc2)cc1OCC", + "O=C(COc1ccc(C2CCCCC2)cc1)NCc1ccco1", + "CCN(CC)C(=O)c1ccccc1OCCOc1ccccc1", + "CC(C)(C)S(=O)(=O)C1CCN(C(=O)c2ccc3ccccc3c2)C1", + "Cc1ccccc1OCC(=O)NCC1(c2ccsc2)CCOCC1", + "CC(Oc1ccccc1)C(=O)NCC1(c2cccs2)CCOCC1", + "NC(N)=NCCC[C@H](NC(=O)C1CCCC1)C(=O)COc1c(F)c(F)cc(F)c1F", + "O=c1c2ccc(F)cc2ncn1CC1CCN(C2CCCC2)CC1", + "Cn1cc(-c2ccc(F)cc2)cc1C(=O)NCCN1CCCCC1", + "CCCN1CCN(C(=O)Cc2cccn2-c2ccc(F)cc2)CC1", + "CC1(C)CCCCC1NCc1csc(-c2cccc(C(=O)O)c2)n1", + "CC(C)OCCCNC(=S)Nc1ccc(Oc2ccccc2)cc1", + "CCn1ccc2sc(C)c(C(=O)NCCC3=CCCCC3)c2c1=O", + "Cc1ccccc1C(=O)NC(C)C(c1cccs1)N1CCOCC1", + "O=S(=O)(C1CC1)N1CCCN(Cc2cccc3ccccc23)CC1", + "Cc1ccsc1/C=N/NC(=O)c1cc(C(C)C)cc(C(C)C)c1O", + "CN(C)c1cccc(C(=O)NCC2(c3ccsc3)CCOCC2)c1", + "Cc1cccc(CC(=O)N2CCN(CC(O)c3cccs3)CC2)c1", + "Cc1ccc(NC(=O)N(Cc2cccs2)C2CCOCC2)cc1C", + "CS(=O)(=O)Cc1c(C(=O)N2CCC(N3CCCC3)C2)oc2ccccc12", + "O=C(NCC(=O)N1CCCc2ccccc21)C1CC12CCS(=O)(=O)CC2", + "COc1cccc(OCC(=O)NCC(c2cccs2)N2CCOCC2)c1", + "CCCn1ccc2sc(C)c(C(=O)N3CCC4(CC3)OCCO4)c2c1=O", + "N#Cc1cc2c(nc1N1CC(N3CC4CCCC4C3)C1)CCC2", + "Cc1nnc(N2CC(N3CC4CCCC4C3)C2)c2ccccc12", + "Cc1cc(C)nc(N2CC3CN(Cc4ccccc4)CC3C2)n1", + "Cc1cccc(N2CCN(c3ncnc4c3CCC4)CC2)c1C", + "O=C(NC1CCN(Cc2ccccc2)C1=O)N1CCN(C2CC2)C(=O)C1", + "COc1cc(OC)cc(N2CCC(N(C)c3nc(C)cc(C)n3)C2=O)c1", + "Cc1cc(NC(=O)CN2CCC(NC(=O)c3ccccc3C)CC2)no1", + "CCc1cc(NC(=O)[C@H]2OCC(=O)N(C)[C@H]2c2cnn(C)c2)ccc1C", + "CCn1c(=O)n(CC(=O)N2CCC[C@H]3C(=O)N(C)C[C@H]32)c2ccccc21", + "COc1ccc(C(=O)N2CCC(Nc3ccnc(C)n3)CC2)cc1OC", + "COc1ccccc1-c1cc(NC(=O)C(C(C)C)N2CCCC2=O)n[nH]1", + "CCc1nnc([C@H]2C[C@@H](O)CN2C(=O)C(C)N2CCc3ccccc32)o1", + "Cc1cccc(-c2noc(C3CCCN3C(=O)NCC3CCCO3)n2)c1", + "CC(C)c1ccc(OCC(=O)Nc2cc(N3CCOCC3)ncn2)cc1", + "COc1ccc(CNC(=O)N2CCCC(c3nc(C4CC4)no3)C2)cc1", + "COc1ccc(C)cc1NC(=O)C1CCCN(c2ccc(=O)n(C)n2)C1", + "CC(C)[C@H](CO)Nc1nc(Nc2cccc(Cl)c2)c2ncn(C(C)C)c2n1", + "Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(n3nc(C(F)(F)F)n(C)c3=O)CC2)c1C", + "O=S(=O)(c1cnc(-c2ccccc2)s1)N1CCCC(N2CCCC2)CC1", + "CCCN(CCC)C(=O)c1ccc(NC(=O)c2scnc2COC)cc1", + "Cc1nocc1CN1CCOC2(CCS(=O)(=Nc3ccccc3)CC2)C1", + "CN(C)S(=O)(=O)c1ccc(NCC2(c3ccccc3)CCOCC2)nc1", + "Cc1ccc(C)c(S(=O)(=O)N2CCCC(Oc3cc(C)nc(C)n3)C2)c1", + "Cc1cnc(OC2CCN(S(=O)(=O)c3c(C)cc(C)cc3C)CC2)nc1", + "Cc1cc(C)c2nc(N(CCCN(C)C)C(=O)C3=COCCO3)sc2c1", + "CCOc1ccccc1S(=O)(=O)NCC1CCN(c2ccccn2)CC1", + "Cc1cccc(NC(=O)c2[nH]c(C)c(S(=O)(=O)N3CCCC3)c2C)c1C", + "CC1CCN(c2ccc(N3CCN(C(=O)c4cccs4)CC3)nn2)CC1", + "O=C(Cn1ccnc1-c1ccnc(N2CCSCC2)c1)NC1CCCC1", + "CC(CCc1ccccc1)NC(C)C(O)c1ccc(O)cc1", + "CC1CCN(CC(O)COc2ccc3ccccc3c2)CC1", + "O=C(O)[C@H](CC(=O)N1C[C@H]2CCCC[C@H]2C1)Cc1ccccc1", + "COc1cc2c(cc1OC)C1=CC(=O)C(CC(C)C)CN1CC2", + "O=C(CCCC/C=C/c1ccc2c(c1)OCO2)N1CCCCC1", + "CCc1ccc(C(=O)OCC(=O)NCCC2=CCCCC2)cc1", + "CCCc1cc2c(cc1NC(=O)CC1CC3CCC1C3)OCO2", + "CC(C)Cn1ncnc1CN1CC(CC(=O)N(C)C)c2cc(Cl)ccc21", + "CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I", + "CC(CC(=O)N1CCC(NC(=O)C2CC2)CC1)c1ccccc1", + "COc1ccccc1N1CCC(NC(=O)C(C2CC2)C2CC2)C1", + "O=C(NCc1ccccc1)[C@@H]1CCCN1C(=O)C1CCCCC1", + "CCCCC(CC)CNC(=O)c1c(-c2ccccc2)noc1C", + "O=C(CCC1CCCC1)Nc1ccc(CC(=O)NC2CC2)cc1", + "CC(C(=O)Nc1c2c(cc3c1CCC3)CCC2)N1CCOCC1", + "CC1(C)CC(=O)C=C(NNC(=O)c2ccc(C(C)(C)C)cc2)C1", + "O=C(CC1CCCCC1)NCC1CC(=O)N(c2ccccc2)C1", + "CCN1CCN(CC(O)COc2cccc3ccccc23)CC1", + "CC(NC(=O)c1ccc(-c2ccn[nH]2)s1)C1(N2CCOCC2)CCCC1", + "COc1ccc(-n2c(C)nnc2SCC(=O)N2C(C)CCCC2C)cc1", + "CCN1CCCC1CNC(=O)c1nc(CCS(=O)(=O)c2ccc(OC)cc2)no1", + "Cc1cc(C)nc(N2CCN(c3nc(C4CC4)nc(C)c3C)CC2)n1", + "Cc1cc(N2CCCC2)nc(N2CCN(Cc3cccnc3)CC2)n1", + "Cc1cnc(N(C)C2CCCN(c3cc(C4CCC4)ncn3)C2)nc1", + "CCn1cc(S(=O)(=O)N2CCC(COc3ccc4nc(C)cn4n3)CC2)nc1C", + "COC(=O)c1c2c(c(OC)c3c1CCC(C)(C)O3)OC(C)(C)CC2", + "CCC(C)C(=O)Oc1cc(C)ccc1C1(COC(=O)C(C)C)CO1", + "CC(C)(C)C(O)CN1CCN(c2ccnc3ccccc23)CC1", + "CCCn1cnc2cc(CNC(=O)CCC3CCCC3)ccc21", + "CC(=O)NCCc1nc2ccccc2n1CCC1CCCCC1", + "C(#CCN1CCN(c2ccccc2)CC1)COC1CCNCC1", + "COc1ncccc1C(=O)N1CCN(C(=O)CC2CCCCC2)CC1", + "NC(=O)c1cccc(C(=O)NC2CCN(C3CCCCC3O)CC2)c1", + "CC1CN(C(=O)NCc2ccccc2OC2CCCC2)CC(=O)N1C", + "Cc1cnc2c(c1)N(C(=O)CC(C)NC(=O)C1CCCCC1)CCO2", + "CNC(=O)c1ccc(CNC(=O)N2CCC(C3CCOCC3)C2)cc1", + "CC1CN2CCCC2CN1C(=O)NCc1ccc2c(c1)OCCCO2", + "CN(C)C(=O)Cn1cccc(C(=O)N2CCCC(C3CCC3)C2)c1=O", + "O=C(NCCc1cccc(O)c1)N1CCC(C(=O)N2CCCC2)CC1", + "CCCN(C(=O)c1ccccc1NC(=O)[C@H]1CCCC(=O)N1)C(C)C", + "COc1ccc(C(=O)N(C)C)cc1NC(=O)N1CCCC1C1CCC1", + "O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCCCC1)N1CCOCC1", + "COC(=O)c1ccccc1NC(=O)CN1CCC(N2CCCC2)CC1", + "Cc1cnc(OCC23CCCC2CN(C(=O)C2CCCCO2)C3)nc1", + "CCCCC(CC)CNC(=O)CCn1c(=O)[nH]c2ccccc2c1=O", + "CC(C)C(=O)N1CCCc2ccc(NC(=O)NCC3CCCO3)cc21", + "COc1cccc(NC(=O)c2cn(CC(C)C)nc2OCC(C)C)c1", + "COc1cc(C(=O)O)ccc1CCNC(=O)C1CCN(C(=O)N(C)C)CC1", + "CCOC(=O)CCNC(=O)NCC1CC(=O)N(c2ccc(OCC)cc2)C1", + "Cc1nn(C)c2[nH]c(=O)c(CCC(=O)NCC(=O)N3CCCCC3)c(C)c12", + "O=C(C1CCCCN1C(=O)c1ccc(N2CCCC2)nn1)N1CCOCC1", + "Cc1cn2nc(OCC3CCN(C(=O)NCC4CCCO4)CC3)ccc2n1", + "Cn1c(NCCN(CCO)CCCc2ccc([N+](=O)[O-])cc2)cc(=O)n(C)c1=O", + "CCCCCCCCCc1cc(=O)c2ccccc2n1C", + "COc1ccc(C(C)NC(=O)CN2CCCCCCC2=O)cc1OC", + "Cc1cc(COCC(=O)N2CC(C)(C)O[C@@]3(C[C@@H]4CC[C@H]3C4)C2)no1", + "CC(=O)OCC(=O)NCCCOc1cccc(CN2CCCCC2)c1", + "COc1ccc(C2(CNC(=O)NC3CCOCC3)CCOCC2)cc1", + "CC(C)(C)OC(=O)N[C@H]1CCC[C@H](NC(=O)OCc2ccccc2)C1", + "COC(=O)CCCNC(=O)C(CC(C)C)NC(=O)c1ccc(OC)cc1", + "COC(=O)C(CC(C)C)NC(=O)CCCNC(=O)c1ccc(OC)cc1", + "Cc1nc(C2CCCN2CC(=O)NC2C3CC4CC(C3)CC2C4)no1", + "CNC1CCCN(C(=O)CCNC(=O)N2CCc3ccccc3C2)C1", + "CC(C)C(=O)NC1CCCN(C(=O)c2cccnc2N2CCCC2)C1", + "Cn1nc(C2CC2)cc1CNC(=O)[C@H]1CCCC[C@H]1N1CCCC1=O", + "CN1CCN(c2ccnc(NC(=O)[C@H]3C[C@@H]3C3CCOCC3)c2)CC1", + "O=C(Nc1ccc(OC2CCCC2)nc1)N1CCC(N2CCCC2)C1", + "Cc1noc(C2CCCCN2C(=O)NC2CC3CC2C2CCCC32)n1", + "CCCOc1ccc(CCC(=O)NC(Cn2nccn2)C(C)C)cc1", + "CC(C)(C)c1ccc(N2CC3CN(C(=O)C4CCCO4)CC3C2)nn1", + "CN1CCN(C(=O)c2ccccc2NC(=O)NC2CCCCC2)CC1", + "CCC(C)NC(=O)c1ccc(Cn2nc(C)c(S(=O)(=O)N(C)C)c2C)cc1", + "CCCCN(CCCC)C(=O)C1CCCN1S(=O)(=O)c1cccc2nsnc12", + "CCCN(C)S(=O)(=O)c1cc(-c2nc(C)cs2)n(CC(=O)N2CCCCC2)c1", + "Cc1cc(C)nc(N2C3CCC2CC(n2cc(C(C)(C)C)nn2)C3)n1", + "CC1(C)CC(NC(=O)C(C)(C)Oc2ccc(Cl)cc2)CC(C)(C)N1", + "Cc1c(C)n(C2CCCC2)c2ncnc(N3CCCN(C)CC3)c12", + "Cc1nnc(-c2c(C)[nH]c(C)c2S(=O)(=O)N2CCC(N3CCCCC3)CC2)o1", + "Cc1cc(C)c(NC(=O)C2CCCN2CCC(C)C)c(C)c1", + "Cc1ccc(NC(=O)NCC2CCCN2C2CCCCC2)c(C)n1", + "Cn1ccnc1C1N(C(=O)NCC(C)(C)C2=CCCC2)CC1(C)C", + "O=C(CN1CCC(OCCO)CC1)Nc1ccc(N2CCCCC2)nc1", + "COc1ccc(CNC2CC(C(C)C)OC(C(C)C)C2)cc1", + "Cc1ccc(C(C)C)c(OCC(O)CN2CCC(C)CC2)c1", + "Cc1ccc(C(C)C)c(OCC(O)CNC2CCCCC2)c1", + "CN(CC(=O)NC12CC3CC(CC(C3)C1)C2)CC1CCCC1O", + "CC1(C)CC(NC(=O)C2CC3CCCC(C2)C3=O)CC(C)(C)N1", + "O=C(O/N=C1\\c2ccccc2-c2nc3ccccc3nc21)c1ccco1", + "FC(F)(c1ccc2ncccc2c1)c1nnc2ccc(-c3ccncc3)nn12", + "O=C(O)c1ccc(C(=O)N[C@@H](c2ccc(OC(F)(F)F)c(F)c2)c2ncccc2F)nc1", + "CC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4)ncn3)cccc2s1", + "O=C(CSc1nccn2nc(-c3ccc(F)cc3)cc12)Nc1ccc(F)cc1F", + "Fc1ccc(Nc2nc3ccccc3nc2Nc2ccc(F)cc2)cc1", + "O=S(=O)(Nc1ccccc1-c1csc(-c2ccccc2F)n1)c1cccnc1", + "O=C(Nc1ccccc1)c1ccc2noc(-c3ccccc3)c2c1", + "O=C(Cn1cnc2ccccc2c1=O)c1ccc2ccccc2c1", + "O=C(Nc1ccc2nc(-c3ccccc3)oc2c1)c1ccccc1", + "O=C(Nc1ccccc1)c1ccc(-c2nc3ccccc3o2)cc1", + "O=C(N/N=C/c1cccc2ccccc12)c1cc2ccccc2o1", + "O=C(Cc1ccccc1)Nc1ccc2c(c1)oc1ccccc12", + "CN1Cc2c(ccc3c2OCO3)-c2ccc3cc4c(cc3c21)OCO4", + "Cc1ccc(CSc2nc3cc(-c4ccc(F)cc4)sc3c(=O)n2N)cc1", + "CC(=O)Oc1ccc(Cn2cnc3cc4ccccc4cc32)cc1", + "Cc1c(C#N)c(O)c(Cc2ccccc2)c(=O)n1-c1ccccc1", + "Cc1cccc(C(=O)Nc2ccc(C(=O)c3ccncc3)cc2)c1", + "O=C(NCc1cccnc1)c1ccccc1C(=O)c1ccccc1", + "Cc1ccc2onc(CC(=O)Nc3ccc4ccccc4c3)c2c1", + "Cc1ccc(-n2c(-c3ccco3)nc3ccccc3c2=O)c(C)c1", + "Oc1ccc(OCc2ccccc2)cc1-c1cn[nH]c1-c1ccco1", + "NNC(=O)CSc1nc2scc(-c3ccccc3)c2c(=O)n1-c1ccccc1", + "Cn1cc(-c2ccc3ncc(Cc4ccc5ncccc5c4)n3n2)cn1", + "c1ccc(-c2ccnc3nc(CCc4c[nH]c5ccccc45)nn23)nc1", + "Nc1c(C(=O)Nc2cccc(NC(=O)c3cccs3)c2)cnn1-c1ccccn1", + "Cc1sc(NC(=O)c2nccn3ccnc23)nc1-c1ccc2c(c1)CCC(=O)N2", + "CCOC(=O)c1c(-c2ccccc2)cc(-c2ccccc2)sc1=O", + "CC#CCn1c(Br)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C", + "Nc1nc(NCCNc2ncc(-n3ccnc3)c(-c3ccc(Cl)cc3Cl)n2)ccc1[N+](=O)[O-]", + "O=c1nc(SCc2c(F)cccc2Cl)c2c(n1Cc1ccccn1)CCC2", + "O=C(NC1CC(c2cccc(Cl)c2)C1)c1cc2ccccc2c(=O)[nH]1", + "COc1ccc(NC(=O)c2ccco2)cc1NC(=O)CSc1ccc(Cl)cc1", + "O=C(c1cnc2ccccc2n1)N1CC2CN(c3nccc(C(F)(F)F)n3)CC2C1", + "COc1ccc(F)cc1S(=O)(=O)N1CCc2cc(-c3ccncc3)ccc21", + "Cn1nc(-c2ccc(F)cc2)cc1C(=O)Nc1ccc2c(c1)C(=O)NCC2", + "O=C1c2cc3nnn(CCc4cccc(F)c4)c(=O)c3cc2OCN1C1CC1", + "Cn1cc(-c2cn3nccc3c(-c3cnn(C4(CC#N)CC(C#N)C4)c3)n2)cn1", + "COc1cc(/C=N/NC(=O)c2sc(N)nc2C)ccc1OCc1ccc(Cl)cc1Cl", + "O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2ccn[nH]2)c1", + "CC(NC(=O)c1cc2cc(Cl)ccc2[nH]1)c1cccc(N2CCOC2=O)c1", + "Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2Cl)no1", + "CCOc1ccc(-c2cccc(NC(=O)COc3ccc(Cl)cc3)c2)nn1", + "COc1ccc(-c2ccc(/C=N/NC(=O)CNc3ccccc3)o2)cc1Cl", + "O=C(Cn1nc(C(=O)N2CCOCC2)c2ccccc21)Nc1ccc(F)cc1F", + "Cc1ccc(CNC(=O)c2ccc(COc3ccc(F)cc3)o2)cc1", + "COCCn1cc(C(=O)c2ccc(C)cc2)c(=O)c2cc(F)ccc21", + "Cc1ccc(OCc2ccc(C(=O)Nc3ccc(F)cc3)o2)cc1C", + "COc1ccc(S(=O)(=O)/N=C2\\C=CC=C\\C2=C/C=C2C=CN(O)C=C2)cc1", + "COc1cccc2c(SCC(=O)Nc3ccc4c(c3)OCCO4)nccc12", + "CCc1c(-c2ccc3[nH]ncc3c2)cnc(N)c1-c1ccc(O)cc1", + "C[C@@H](Nc1ncnc2[nH]c(-c3ccc(O)cc3)cc12)c1ccccc1", + "c1cnc2nc(C3CCN(c4nccc5occc45)CC3)ccc2c1", + "CCn1nc(NC(=O)c2ccc(C)cc2)c2cc3ccccc3nc21", + "c1ccc(-n2ncc3c(N4CCC(c5ccccn5)C4)ncnc32)cc1", + "Cc1ccc(-c2nc3c(N)nnc(N)c3nc2-c2ccc(C)cc2)cc1", + "c1ccc(Cn2nnc3c(N4CCCc5ccccc54)ncnc32)cc1", + "COC(=O)c1cc(OC)c2c(c1-c1c(C(=O)OC)cc(OC)c3c1OCO3)OCO2", + "O=c1c(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12", + "O=c1c(O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12", + "O=c1c(O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12", + "O=c1c(O[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12", + "COc1cccc2oc3cc4c(c(O)c3c(=O)c12)C1CCCC(C)(O4)O1", + "CC(C)=CCc1c(O)ccc(-c2coc3cc(O)cc(O)c3c2=O)c1O", + "CC(C)=CCc1c(O)cc(O)c2c(=O)c(-c3ccc(O)cc3O)coc12", + "CC(C)=CCc1cc(-c2coc3cc(O)cc(O)c3c2=O)cc(O)c1O", + "Fc1ccc(-c2noc(CNC3(Cc4ccc(Cl)cc4)CCOC3)n2)cc1", + "CCCn1cnc2cc(CNC(=O)c3cc4cc(Cl)ccc4[nH]3)ccc21", + "O=C(NCC1(c2cccc(Cl)c2)CCOCC1)c1csc(-c2cnccn2)n1", + "COC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C)c2C)-n2c(C)nnc21", + "CNC(=O)C(NC(=O)C1CC1c1ccc(C(F)(F)F)cc1)c1ccccc1", + "O=C(NC1CCCCNC1=O)c1ccccc1-c1ccc(C(F)(F)F)cc1", + "CCC(=O)N1CCCc2ccc(NC(=O)c3ccccc3C(F)(F)F)cc21", + "Cc1cc(NC(=O)c2ccccc2C(F)(F)F)ccc1N1CCCCC1=O", + "Cc1ccc(CCC(=O)NCc2ccnc(-c3cccs3)c2)cc1F", + "CC(C)(C)S(=O)(=O)c1ccc2nccc(Nc3n[nH]c4ccc(F)cc34)c2c1", + "O=C(c1cncc2ccccc12)N1CCN(c2ccccc2)CC1", + "COc1c/c(=C2\\C=c3ccccc3=N2)[nH]/c1=C\\c1[nH]c(C)cc1C", + "COc1ccc(N2C(C)=Nc3ccc(C)c4nc(C)cc2c34)cc1", + "CC1(C)CC(=O)c2c(nn(-c3ccccc3)c2-c2cccnc2)C1", + "O=C(c1ccc2ccccc2n1)N1CCN(c2ccccc2)CC1", + "Cc1cccc(C(=O)Nc2ccc(NCc3cccnc3)cc2)c1", + "Cc1ccccc1C(=O)NCCc1cnc(-c2ccccc2)nc1", + "CCc1ccc(OC)c(S(=O)(=O)Nc2ccc(C(=O)c3cccs3)cc2)c1", + "CN1CCc2cc3c(cc2C(=O)Cc2ccc4c(c2C1)OCO4)OCO3", + "CN1Cc2c(ccc3c2OCO3)[C@@H]2[C@H]1c1cc3c(cc1C[C@@H]2O)OCO3", + "N[C@](CC1c2ccccc2Oc2ccccc21)(C(=O)O)[C@H]1C[C@@H]1C(=O)O", + "COC(=O)c1ccc(C(=O)NCC#CCOc2ccccc2OC)cc1", + "COc1cc2c(cc1O)C1(Cc3ccc4c(c3C1=O)OCO4)N(C)CC2", + "CN1CCc2cc3c(cc2C(=O)Cc2cc4c(cc2C1)OCO4)OCO3", + "CCOC(=O)c1oc2cc(NC(=O)c3ccccc3OC)ccc2c1C", + "COc1c(-c2nn3c(C4CCN(C)CC4)nnc3s2)cc2ccccc2c1Br", + "CCc1nc(-c2csc(S(=O)(=O)N3CCCC(C(=O)Nc4ccc(F)c(Cl)c4)C3)c2)no1", + "CN(C)c1ccc(/C=N/NC(=O)c2ccn(Cc3ccc(Cl)cc3)n2)cc1", + "CN(c1cccc(CNc2nc(Nc3ccc(O)cc3)ncc2C(F)(F)F)c1)S(C)(=O)=O", + "CC1(C)CC(NC(=O)CCc2nc(-c3cccs3)no2)c2ccc(F)cc2O1", + "Cc1nc(-c2ccc(S(=O)(=O)N3CCC(COc4ccc(F)cn4)C3)cc2)co1", + "O=C(CCN1C(=O)c2ccccc2S1(=O)=O)N1CCN(c2ccccc2F)CC1", + "CC(=O)Nc1onc(C)c1-c1ccc(C)c(S(=O)(=O)Nc2ccc(F)cc2C)c1", + "O=C(CCc1ccccc1F)N(CCc1cccs1)Cc1ccoc1", + "NC(=O)C1CCCN(C(=O)Cc2cc3c(ccc4ccccc43)o2)C1", + "CC(=O)C1=C(O)[C@@H]2[C@H]3c4c[nH]c5cccc(c45)C[C@H]3C(C)(C)N2C1=O", + "COc1ccc2occ(C(=O)c3ccc(N=C(C)N(C)C)cc3)c2c1", + "CC1(C)C(=O)NCCN1C(=O)c1ccc(C(=O)c2ccccc2)cc1", + "O=C1C[C@]23C=CCN4CCC5c6cc7c(cc6N1[C@@]5(CC2)C43)OCO7", + "Cc1cc2ccccc2n1CC(=O)N[C@@H](Cc1ccccc1)C(=O)O", + "COC(=O)c1cn(CC(=O)Nc2cccc(C)c2C)c2ccccc12", + "CN1C(=O)COC(C(=O)N2Cc3ccccc3C2)C1c1ccccc1", + "CC(C)Oc1ccc(C(=O)NCc2cncc(-c3ccoc3)c2)cc1", + "CC(C)CC(=O)Nc1ccc(NC(=O)c2cc3ccccc3o2)cc1", + "Cc1cccc(NC(=O)CN2C(=O)C3C4C=CC(C5CC45)C3C2=O)c1", + "COc1ccc(CNCc2csc(-c3ccc4c(c3)OCO4)n2)cc1OC", + "Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCc3ccco3)cc2)cc1", + "CCCCN(c1ccccc1C(=O)O)S(=O)(=O)c1cccc2cccnc12", + "O=C(OC[C@H]1OC[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1", + "COc1ccc(-c2cc(=O)c3c(O)c(OC)c(OC)c(OC)c3o2)cc1OC", + "C/C=C/c1occ(C(=O)c2c(OC)cc(OC)cc2C(=O)OC)c(=O)c1OC", + "COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2)cc1O", + "COc1ccc(-c2oc3cc(OC)c(OC)c(O)c3c(=O)c2OC)cc1OC", + "O=C(NC1CCN(Cc2ccccc2)CC1)c1nnn(-c2ccc(Br)cc2)n1", + "Cn1nccc1[C@H]1CCCC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl", + "OC1(c2ccc(Cl)cc2)CCN(Cc2c[nH]c3ccccc23)CC1", + "CC(C)C(=O)NCC(c1ccccc1Cl)c1c[nH]c2ccccc12", + "O=C(c1cccc(Cl)c1)N1CCC(N2CCc3ccccc32)CC1", + "Cc1ccc(NC(=O)COc2ccc(Cl)cc2)cc1N1CCCCC1=O", + "COc1ccc(Cl)cc1C(=O)Nc1ccc(C)c(N2CCCCC2=O)c1", + "O=C(COc1ccc(Cl)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1", + "O=C(C1COc2ccccc2O1)N1CCC(COc2ccncc2Cl)CC1", + "CCOc1ccc(CC(=O)NCC2CN(c3ccc(Cl)cc3)C(=O)O2)cc1", + "COc1ccc(Cl)cc1NC(=O)N1CCN(Cc2nc(-c3cccs3)cs2)CC1", + "COc1ccc(Cl)cc1S(=O)(=O)NC1(c2nc(-c3ccncc3)no2)CCCCC1", + "COc1ccc(-c2nnc(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3Cl)o2)cc1", + "O=C(c1ccc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)N1CCCCCC1", + "CCOc1ccc(N2CC(CNS(=O)(=O)c3ccccc3C(F)(F)F)CC2=O)cc1", + "O=C(COc1ccccc1)N1CC2CN(S(=O)(=O)c3ccc(F)cc3)CC(C1)O2", + "Cn1cccc1CN(Cc1cccs1)C(=O)CCc1ccccc1F", + "Cc1ccc(C(C)N(C)C(=O)c2ccc(-n3ccnc3)cc2)cc1", + "O=C(Nc1ccccc1-c1nc2ccccc2[nH]1)C1CCCCC1", + "Cc1nccn1CCC(C(N)=O)(c1ccccc1)c1ccccc1", + "CC1(C)CC(=O)C2=C(C1)Nc1ccccc1NC2c1ccccn1", + "O=C(Cc1cccc2ccccc12)NCc1cnn2c1CCCC2", + "COc1ccc(-c2nnc(N3CCCCC3)c3ccccc23)cc1", + "Cc1nc2ccccc2n1C1CN(Cc2ccc3c(c2)CCO3)C1", + "Cn1c(C2CC(=O)N(CCc3ccccc3)C2)nc2ccccc21", + "Cc1ccc(-c2cn(-c3ccccc3)nc2N2CCOCC2)cc1", + "CCn1cc(NC(=O)N2CCCc3ccccc32)c2ccccc21", + "Cc1[nH]c2ccccc2c1Cc1nc2ccccc2n1CC(C)O", + "O=C(Cc1ccccc1)N1CCC(c2nc3ccccc3[nH]2)CC1", + "Cc1ccc(N(C)C(=O)c2cnn(-c3ccccc3)c2C)c(C)c1", + "Cc1cc(C)c(NC(=O)Cn2ccc(-c3ccccc3)n2)c(C)c1", + "CCn1cc(CN(C)C(=O)c2ccc(-c3ccccc3)cc2)cn1", + "O=C(NNC1=NC2(CCCC2)Cc2ccccc21)c1ccccc1", + "Cc1cc(C)n(-c2ccc(C(=O)NC(C)c3ccccc3)cc2)n1", + "O=C(NCCCn1ccnc1)C(c1ccccc1)c1ccccc1", + "COc1ccc(C2CCN(C(=O)CCc3nc(-c4ncccn4)no3)C2)cc1", + "O=C(Cn1nc2n(c1=O)CCCCC2)Nc1cnccc1Oc1ccccc1", + "CC(C)N(Cc1ccccn1)C(=O)c1cnc2c(c1)c(=O)[nH]c(=O)n2C1CC1", + "CNC(=O)NC(=O)Cn1c2c(c(=O)n3nc(-c4cccc(C)c4)cc13)CCC2", + "COc1cnc(OC2CCN(C(=O)c3cccc(-n4cccn4)c3)CC2)nc1", + "Nc1nc(=O)c2c(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c[nH]c2[nH]1", + "NC1=NC(=O)C2C(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)=CN=C2N1", + "CCOc1cccc(OCCN(C)C)c1C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1", + "CC(C)(NCC(O)Cn1c(-c2ccccc2)noc1=O)c1cccc(F)c1", + "CC(=O)Nc1c(C)cc(NC(=O)NC2COc3ccc(F)cc3C2)cc1C", + "COc1ccccc1NC(=O)N1CCCN(C(=O)c2cccc(F)c2)CC1", + "O=C(NC1CCN(C(=O)c2ccccc2F)CC1)c1onc2c1CCCC2", + "COc1ccccc1C(=O)N1CC2CCCC2(COc2ncc(F)cn2)C1", + "O=C(c1ccnc(OC2CCOC2)c1)N1CCN(c2ccc(F)cc2)CC1", + "CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1", + "CCCN(C(=O)c1ccc2nncn2c1)C1CCc2ccccc2C1", + "CC(C)N(Cc1ccccn1)C(=O)c1cccc(Cn2ccnc2)c1", + "O=C(Cn1nnc2ccccc21)N1CCCCCC1c1ccccc1", + "O=C(c1ccc(Cc2ccccc2)[nH]1)N1CCCCC1c1ncc[nH]1", + "O=C(c1ccc(-c2ccccc2)[nH]1)N1CCC(Cc2ncc[nH]2)CC1", + "CCn1nc(C)c(C(=O)N2CC=C(c3ccc(C#N)cc3)CC2)c1C", + "O=C(NCCc1c[nH]c2ccccc12)c1ccc(NCC2CC2)nc1", + "CC(C)(C)n1nccc1NC(=O)c1nc2ccccc2cc1C1CC1", + "N#Cc1ccc(CCC(=O)NCC2CCCN2c2ccccn2)cc1", + "Cn1cncc1C1CCN(C(=O)c2ccc(-n3cccc3)cc2)CC1", + "CN(CCCNC(=O)c1cccn1-c1cccnc1)c1ccccc1", + "c1cnc2nc(C3CCN(Cc4cc(C5CC5)on4)CC3)ccc2c1", + "Cc1cccnc1OCC1CCN(c2ncnc3ccccc23)CC1", + "Cc1ccccc1CCC(=O)NCc1ccc(-c2cnn(C)c2)nc1", + "Cc1ccc(C)c(N2CCN(C(=O)c3cn4ccccc4n3)CC2)c1", + "Cc1ccc(CNc2nnc(N3CCOCC3)c3ccccc23)cc1", + "Cn1ccc(CN2CCC(c3ccc4cccnc4n3)CC2)cc1=O", + "Cc1ccn2cc(C(=O)NCCN3CCc4ccccc4C3)nc2c1", + "CCc1c(C)c(C#N)c2nc3ccccc3n2c1NCC1CCCO1", + "Cc1ccc(CN2CCCCC2c2nc(-c3ccncc3)no2)cc1", + "Cc1ccccc1CCC(=O)NCc1cncc(-c2ccnn2C)c1", + "CCC(C(=O)N1CCc2c(cnc3cc(C)nn23)C1)c1ccccc1", + "CCC(C(=O)NCc1cc(-c2ccccn2)nn1C)c1ccccc1", + "Cc1cnc(OCC2CCCN(c3ccnc4ccccc34)C2)nc1", + "Cc1ccc2nc(C(=O)N3CCN(c4ccccc4C)CC3)cn2c1", + "CC(C(=O)NC1CCc2cc(Cl)ccc21)N1C(=O)C2CCCCC2C1=O", + "COc1ccc(CC(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1OC", + "CCOc1cccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(F)cc3)CC2)c1", + "CN(C)CCC=C1c2ccccc2CCc2ccccc21", + "CNCCCC12CCC(c3ccccc31)c1ccccc12", + "CC(=O)Nc1nc(C)c(-c2cc3c(c(S(C)(=O)=O)c2)C(=O)N([C@@H](C)C2CC2)C3)s1", + "COc1ccc(NC(=O)C2CCCN2C(=O)C(C)NC(=O)c2ccco2)cc1", + "COc1cnc(OC2CCN(C(=O)C3Oc4ccccc4OC3C)CC2)nc1", + "Cn1cc(-c2cnc(OC3CCN(C(=O)c4cnn5c4OCCC5)CC3)nc2)cn1", + "CCOc1ccc2ccccc2c1C(=O)N1CCC(SCC(=O)OC)C1", + "COc1ccc(N(C(=O)C2CCCCC2)S(=O)(=O)c2ccccc2)cc1", + "COc1cc2c(cc1OC)C(C)N(CCc1ccc(Cl)cc1)CC2", + "CC(C)(C)c1ccc(C(=O)NCCC(O)c2cccc(Cl)c2)cc1", + "CC1CCCCN1CC(=O)Nc1ccc(F)c(NC(=O)c2cnn(C)c2C(F)F)c1", + "CC(C)n1nc(-c2cnc(N)c(OC(F)(F)F)c2)cc1C1[C@H]2CN(C3COC3)C[C@@H]12", + "CCC(CC)C(=O)Nc1nc2ccccc2n1CCc1ccccn1", + "CCCc1nc(-c2cc3ccc(C)cc3nc2NC2CCCC2)no1", + "CC(C)Cn1c(-c2cccc(C(=O)NC(C)C)c2)nc2cccnc21", + "Cc1ccccc1-c1ccc(N2CCC(C(=O)NC3CC3)CC2)nn1", + "Cc1ccc(-c2ccc(N3CCN(C(=O)C4CC4)CC3)nn2)c(C)c1", + "Cc1c(C2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cnn1C", + "CCN1CCc2c(cccc2NC(=O)c2cc(C)nc(C3CC3)n2)C1", + "Cc1cccc(NC(=O)C2CCN(c3ccc(C4CC4)nn3)CC2)c1", + "CC1CC(=O)c2cnc(N3CCN(Cc4ccccc4)CC3)nc2C1", + "Cc1ccc(C)c(N2CCN(C(=O)c3cc(C4CC4)ncn3)CC2)c1", + "CC(C)(CO)NCc1nn(Cc2ccccc2)nc1-c1ccccc1", + "CCC(C)C(NC(=O)NCc1ccccc1)c1nc2ccccc2[nH]1", + "Cc1cc(C)cc(C(=O)NCCc2nc3cccnc3n2C(C)C)c1", + "Cc1ccc(C(=O)N2CCN(c3ccc(C4CC4)nn3)CC2)c(C)c1", + "CC(=O)Oc1ccc(C)cc1NC(=O)CC1SC(NN=C2CCCCC2)=NC1=O", + "CS(=O)(=O)N1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)c2cccnc2)CC1", + "COc1cccc(Cn2nc3ccc(S(=O)(=O)N4CCC(C)CC4)cn3c2=O)c1", + "Cc1sc2nc(C(C)N3C[C@@H](N)[C@H](c4ccccc4)C3)[nH]c(=O)c2c1C", + "CSCCC(NC(=O)NCCc1ccccc1)c1nc2ccccc2[nH]1", + "COc1ccccc1-c1ccc(N2CC(N(C)S(=O)(=O)c3c(C)n[nH]c3C)C2)nn1", + "Cn1cnnc1C1CCN(C(=O)C2(c3cccc(Br)c3)CCCC2)CC1", + "Cc1cnc(N(C)C2CCCN(C(=O)CCc3ccccc3Br)C2)nc1", + "CCCSc1ncc(Br)c(C(=O)NC(CCSC)C(=O)Nc2cccc(C)c2)n1", + "CCCSc1ncc(Br)c(C(=O)NC(CCSC)C(=O)Nc2ccc(C)cc2)n1", + "CCN(CC)CCn1c(Cc2ccccc2)nc2ccccc21", + "CCC1(CC)NC(=O)N(CC(=O)N(C)C(C)c2cc3ccccc3o2)C1=O", + "COc1cc(C(=O)Nc2cc(C)c(O)cc2C(C)C)cc(OC)c1OC", + "Cc1nc(CN2CCCN(C(C)C(=O)Nc3cccc(Cl)c3Cl)CC2)oc1C", + "CC(C)n1cnc2c(Nc3cccc(Cl)c3)nc(N[C@H]3CCCC[C@@H]3N)nc21", + "CC(C)c1nccc(NC2CCN(C(=O)CCc3ccccc3)C2)n1", + "Cc1cccc(N2CCN(C(=O)C3CCc4cncn4C3)CC2)c1C", + "O=C(c1ccc(C2CCCCC2)cc1)N1CCCC(n2ccnn2)C1", + "O=C(NCCc1cn2ccccc2n1)NC12CC3CC(CC(C3)C1)C2", + "CC(=Cc1ccccc1)CN1CCN(C)C(c2nc(C3CC3)no2)C1", + "Cc1ccccc1C(=O)NC1CCN(c2ccnc(C(C)C)n2)CC1", + "CC1Cn2nc(C(=O)N3CCC(Cc4ccccc4)CC3)cc2CN1", + "CCN(CC)C(=O)N[C@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1", + "O=C(NCC1CCCCC1)c1ccc2ncnc(N3CCCC3)c2c1", + "CN(C)c1cccc(C(=O)NCC2CCN(c3ccccn3)CC2)c1", + "Cc1cc(N(C)C2CCN(C(=O)CCc3ccccc3)CC2)ncn1", + "CCC(C(=O)NCc1cc(C)nc(N2CCCC2)n1)c1ccccc1", + "Cc1cccc(N2CCN(C(=O)c3cn4c(n3)CCCC4)CC2)c1C", + "CCc1ccc(C(=O)NCc2cc(C)nc(N3CCCCC3)n2)cc1", + "CCN(CC)C(=O)c1cccnc1N1CCNC(c2ccccc2)C1", + "CCC(C(=O)NCc1nccc(N2CCCCC2)n1)c1ccccc1", + "Cc1nc(N2CCCC2)nc(C)c1NC(=O)CCCc1ccccc1", + "CCCn1cnnc1C1CCN(C(=O)C2(c3ccccc3)CC2)CC1", + "CCC(C(=O)NC1CCc2nc(N(C)C)ncc2C1)c1ccccc1", + "CN(c1ccncn1)C1CCN(CCc2ccc3c(c2)CCO3)CC1", + "CCOC(=O)c1ccccc1NC(=O)CN1CCN(Cc2csc(C)n2)CC1", + "CC1CC(C)CN(S(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)C1", + "Cc1ccccc1N1CCN(S(=O)(=O)c2cc3n(c2)CCCN(C)C3=O)CC1", + "CC(C)(C)c1nc2ccccc2n1C1CN(Cc2nnc3n2CCC3)C1", + "COc1ccc(CNC[C@H]2C[C@@H](O)CN2c2cc(N(C)C)ncn2)cc1C#N", + "O=C(Nc1cnn(Cc2ccncc2)c1)C1CCCN(C(=O)N2CCCC2)C1", + "Cc1nnc2n1CC(NC(=O)Nc1cccc(CN3CCCCC3=O)c1)CC2", + "COc1cccc(CNC(=O)N2CCN(C3=CC4=NC(C)CN4C=N3)CC2)c1", + "O=C(CCc1cc(Cl)no1)N(CCS(=O)(=O)N1CCCCCC1)Cc1ccncc1", + "CC1CCCCC1CC(=O)N1CCC(C#N)(c2ccccn2)CC1", + "CCn1c2ccccc2c2cc(CNCCNCC(C)O)ccc21", + "O=C(CC1CC2CCC(C1)N2)Nc1ccc(OC2CCCC2)cc1", + "CC1(C)CC(NC(=O)NC2CCOC(C3CC3)C2)c2ccccc21", + "Cc1cccc(C(CNC(=O)C2C3CCCC32)N2CCOCC2)c1", + "O=C(OC1CCCC1)N1CCN(C2CC2)CC1Cc1ccccc1", + "CC1CCN(C(=O)c2ccc(C(=O)N3CCC(C)CC3)cc2)CC1", + "CC1CCN(C(=O)c2ccccc2NC(=O)C2CCCCC2)CC1", + "O=C(Nc1ccc(NC(=O)C2CCCCC2)cc1)C1CCCCC1", + "CC(C)(C)[C@H]1COC(c2cccc(C3=N[C@@H](C(C)(C)C)CO3)c2)=N1", + "O=C(Nc1ccccc1NC(=O)C1CCCCC1)C1CCCCC1", + "O=C(Nc1ccc(C(=O)N2CCCCCC2)cc1)C1CCCCC1", + "Cc1ccc(CN2CC(C(=O)NC3CCCCCC3)CC2=O)cc1", + "CC1Cc2ccccc2N1C(=O)C1CCN(C(=O)C(C)(C)C)CC1", + "COc1cc(CNCCN(C)C)ccc1OCCc1ccccc1", + "COc1cc(NC(=O)C2CCN(S(=O)(=O)c3cn(C(C)C)cn3)CC2)cc(OC)c1", + "CC(CCC1(C)C(C)CCC2(C)C(C(=O)O)=CC(=O)CC21)CC(=O)O", + "CCC=CCC1=C(CCCCC(CCC(=O)O)OC(C)=O)CCC1=O", + "O=C(NC1CCCCC1)N(Cc1ccccc1)CC1CCNCC1", + "c1ccc(N2CCN(C3CCN(CC4CCCO4)CC3)CC2)cc1", + "O=C(NCCCN1CCC(c2ccccc2)C1)NC1CCCCC1", + "CC1CCN(C(=O)N2C[C@@H](CNC(=O)C3CC3)[C@H](c3cncn3C)C2)CC1", + "CC(=O)N1CCN(C(=O)NCc2cnc3n2CCCC3)CC12CCCCC2", + "CCN1CCN(CC#CCOC2CCN(c3nccn(C)c3=O)CC2)CC1", + "COc1ccc(OC)c(CN(CCO)C(=O)CC2CCCCCC2)c1", + "COc1ccc(CCO[C@@H]2CCCC[C@H]2N2CC[C@@H](O)C2)cc1OC", + "CCN(CC)CCOC(=O)C1(c2ccc(OC)c(OC)c2)CCCC1", + "CCOc1cc(C(=O)NC2CCCCC2C)cc(OCC)c1OCC", + "CN1CC(c2ccnc(N)n2)C2(C1)CN(C(=O)C(C)(C)CN1CCOCC1)C2", + "CCN(CC)CCOCCOC(=O)C(CC)(CC)c1ccccc1", + "CC1CCC2(CO)C(C(=O)O)=CCCC2C1(C)CCC(CO)CCO", + "O=C(NCC1(N2CCCCC2)CCCCC1)N1C2CCC1CC(O)C2", + "CC(=O)N1CCC(CC(=O)N2CCCCC2CCN2CCCC2)CC1", + "COc1ccc(NC(=O)c2ccc(C#N)cc2)c(C(=O)Nc2ccc(Cl)cn2)c1", + "O=c1c2cc(F)c(F)cc2nc(SCc2nc(Cc3cccc(F)c3)no2)n1C1CC1", + "Cc1occc1C(=O)Nc1nn(Cc2ccc(C(F)(F)F)cc2)c2ccccc12", + "O=C(c1n[nH]c2ccccc12)N1CCCC1c1nc(-c2cccc(C(F)(F)F)c2)no1", + "Cc1cc(-c2nc3cc(F)ccc3s2)ccc1NC(=O)c1cccn(C)c1=O", + "COCCCn1c(-c2ccc(Br)cc2)nc2oc3ccccc3c(=O)c2c1=O", + "COc1ccc(NC(=O)c2ccco2)cc1NC(=S)NC(=O)c1cc(Cl)cc(Cl)c1OC", + "O=C(/C=C/c1ccccc1)NC(NC(=S)Nc1cccc2cccnc12)C(Cl)(Cl)Cl", + "O=C(NCC(c1ccccc1Cl)c1c[nH]c2ccccc12)c1ccco1", + "O=C(c1ccc(=O)n(Cc2ccccc2Cl)c1)N1CCc2ccccc21", + "COc1ccc(-c2nnc(-c3cc(S(=O)(=O)NCc4cccnc4)ccc3Cl)o2)cc1", + "FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncccc34)cn2)cc1", + "Cc1c(N=C2SCC(=O)N2/N=C\\c2ccccc2Cl)c(=O)n(-c2ccccc2)n1C", + "CCn1ccc(C(=O)Nc2ccc(OCc3nnc(-c4ccc(Cl)cc4)o3)cc2)n1", + "Oc1c(F)cc(-c2cnccc2-c2ccc(N3CCOCC3)cc2)cc1F", + "Cc1ccc(F)c(NC(=O)Nc2ccc(-c3cccc4[nH]nc(N)c34)cc2)c1", + "CCOC(=O)c1cnc2ccc(-c3cncc(NS(=O)(=O)c4ccccc4)c3)cn12", + "O=C(CN1CCC2(CC1)N=C(c1cccc(F)c1)C(=O)N2)Nc1ccc(F)c(Cl)c1", + "Cc1cc2c(cc1Cl)N(C(=O)Nc1ccc(Oc3cccnc3C)nc1)CC2", + "CC(=O)Nc1cccc(/C(C)=N/NC(=O)c2c(-c3ccccc3Cl)noc2C)c1", + "Cc1cc(C(=O)N2CCC(O)(c3ccc(F)cc3)C2)c2ccccc2n1", + "Cc1onc(-c2ccccc2)c1C(=O)N1c2ccc(F)cc2CCC1C", + "O=C(NCC(c1ccco1)N1CCc2ccccc21)c1cccc(F)c1", + "CS(=O)(=O)N(CC(=O)Nc1ccc(Oc2ccccc2)cc1)c1ccccc1F", + "CNC(=O)c1cccc(NC(=O)c2nc(-c3ccccc3)oc2C2CC2)c1", + "COCCOc1ccc(-c2cn(-c3ccccc3)c3nc[nH]c(=O)c23)cc1", + "COc1ccc(/C=N/NC(=O)c2cccnc2)cc1COc1ccccc1", + "CNC(=O)c1c(C)oc2cc(Oc3ncnc4cc(OC)c(OC)cc34)ccc12", + "CCOC(=O)Cn1nc(-c2ccc3c(c2)N(C)C(=O)CO3)c2ccccc2c1=O", + "CCOc1ccccc1N=Nc1c(C)[nH]n(-c2nc(-c3ccccc3)cs2)c1=O", + "Nc1ccc(-c2cccc(C(=O)Nc3cnc4nc(N5CCOCC5)oc4c3)n2)cn1", + "COc1ccc2cc(C(C)C(=O)Oc3ccc(C(N)=S)cc3)ccc2c1", + "Cc1ccc(C(=O)COc2cccc(NC(=O)c3cccs3)c2)cc1C", + "COC(=O)c1ccccc1NC(=O)CCc1ccc(-c2ccccc2)o1", + "Cc1ccc(C(=O)C(C)Oc2cccc(NC(=O)c3ccco3)c2)cc1", + "Cc1ncc(CO)c2c1Oc1nc(-c3ccc(F)cc3)nc(SC(C)C)c1C2", + "COC(=O)[C@H](CCSC)NC(=O)c1cc(-c2ccccn2)nc2cc(F)ccc12", + "COc1cccc(CNC(=O)CSc2nccn(-c3ccc(C)c(F)c3)c2=O)c1", + "COc1ccccc1-c1nc(CC(=O)N[C@@H](Cc2ccccc2)C(=O)O)cs1", + "COc1cccc(-c2nc(C)c(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)s2)c1", + "COc1cc(NS(=O)(=O)c2ccc3ccccc3c2)ccc1N1CCCC1=O", + "Cc1cccc(COc2cc(C)cc3oc(=O)c4c(c23)CCC4)c1", + "CN(C)CCCN(C(=O)c1ccc2c(c1)OCCO2)c1nc2c(F)cc(F)cc2s1", + "Cc1nc2ccc(NCc3cccc(C(F)(F)F)c3)cc2n(CCNC(=O)CO)c1=O", + "CCCn1c(=O)c2[nH]c(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)nc2n(CC)c1=O", + "COc1cccc(-c2cc(C(=O)N3CCN(c4cc(C(F)(F)F)ncn4)CC3)n(C)n2)c1", + "COc1cccc(Nc2nc(Nc3cccc(C(F)(F)F)c3)nc(N3CCOCC3)n2)c1", + "CN(C)C(CNC(=O)c1ccc2ccccc2c1)c1ccc(F)cc1", + "Cc1c(F)c(Nc2ccc(-c3cn(C)cn3)cn2)cc2c1ncn2CC1CC1", + "O=C(NCc1ncccc1F)c1coc(CCNCCc2nc3ccccc3[nH]2)n1", + "CC(=O)c1cccc(Nc2nc(Nc3cccc(F)c3)nc(N3CCOCC3)n2)c1", + "COc1ccc(NC(=O)CSc2nccnc2Sc2ccc(C)cc2)cc1OC", + "Cc1ccc(/C=C2\\CNC/C(=C\\c3ccc(C)cc3)C2=O)cc1", + "CC1(C)CC(=O)C=C(Nc2ccc3c(c2)Cc2ccccc2-3)C1", + "OC(c1ccccc1)C(NCc1ccccc1)c1ccccc1", + "OC(CC(Nc1ccccc1)c1ccccc1)c1ccccc1", + "COc1ccccc1CNC(c1ccccc1)c1ccccc1", + "N[C@@H](Cc1ccccc1)C(O)(c1ccccc1)c1ccccc1", + "CC(NC(=O)CCc1ccccc1)c1ccc2ccccc2c1", + "Cc1cc(C)c(NC(=O)Cc2cccc3ccccc23)c(C)c1", + "CC1(C)CCC(=O)c2c1n(Cc1ccccc1)c1ccccc21", + "O=C(c1ccc(-c2ccccc2)cc1)N1CC2CC3CC2C1C3O", + "OC1(CC#CCN2CCOCC2)c2ccccc2-c2ccccc21", + "COc1cccc(C2CC3C(=O)C=CC2N3Cc2ccccc2)c1", + "COc1ccc(CCCC(=O)Nc2ccc3ccccc3c2)cc1", + "Cc1ccc(OC(C)C(=O)Nc2ccc3ccccc3c2)c(C)c1", + "CCCNC(=O)c1cccc(COc2ccc3ccccc3c2)c1", + "COc1ccc(CC(=O)NC(C)c2ccc3ccccc3c2)cc1", + "Cc1cc(C)c(-c2c(O)c3cccc4c3n(c2=O)CCC4)c(C)c1", + "O=C(NCC1(c2ccccc2)CCCC1)c1cc2ccccc2o1", + "COc1cccc(CNc2ccc3c4c(cccc24)CC3)c1OC", + "Cc1ccc(OCCNC(=O)c2cccc3ccccc23)cc1C", + "Cc1nc2c(o1)c1c3c(ccc1c1occ(C)c21)C(C)(C)CCC3", + "CCOC(=O)C1=C(CC)NC2=C(C(=O)CCC2)C1c1cc2c(cc1Br)OCO2", + "COCCn1c(CCc2ccccc2)nnc1SCC(=O)c1ccc(Cl)cc1", + "CCn1c(SCC(=O)c2ccc(F)cc2)nnc1-c1cc(OC)c(OC)c(OC)c1", + "O=C(NCCS(=O)(=O)N1CCN(c2ccccc2F)CC1)c1cc2ccccc2o1", + "Cc1cc(C)nc(N2CC3CN(C(=O)c4c(F)cccc4-n4nccn4)CC3C2)n1", + "Cc1c(NC(=O)c2ccc3c(c2)CCO3)cccc1C(=O)N1CCOCC1", + "CCOc1ccc2oc(C)c(C(=O)Nc3ccc(N(C)C(C)=O)cc3)c2c1", + "CCOc1ccccc1CNc1ccc(NC(=O)c2ccco2)c(OC)c1", + "Cc1ccc(C)c(OCC(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)c1", + "COc1cccc2ccn(CCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)c12", + "C[C@H](NC(=O)CCn1ccc2ccc(OCc3ccccc3)cc21)C(=O)O", + "COc1cc2c(cc1C(=O)NCCc1c[nH]c3ccccc13)OCCCO2", + "O=C(CCCNC(=O)N1CC(=O)Nc2ccccc21)NCc1ccc2c(c1)OCO2", + "CC(C)(C)NC(=O)Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2ncccc21", + "C/C=C(/C)C(=O)OC(COc1c2ccoc2cc2oc(=O)ccc12)C(C)(C)O", + "C/C=C(/C)C(=O)OC(COc1c2occc2cc2ccc(=O)oc12)C(C)(C)O", + "C/C=C(/C)C(=O)OC(C)(C)C(O)COc1c2occc2cc2ccc(=O)oc12", + "COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2)cc1OC", + "Cc1ccc2c(c1)C1CN(C)CCC1N2C(=O)Cc1ccc(Cl)cc1", + "CN1CCN(C2=C(c3ccccc3)CCOc3cc(Cl)ccc32)CC1", + "CC(C)CC(=O)NCC(c1ccccc1Cl)c1c[nH]c2ccccc12", + "CC(C)(C)c1ccc(C2CC2C(=O)N/N=C/c2cccc(F)c2)cc1", + "CC(c1ccccc1F)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1", + "Cc1cc(NC(=O)c2cccc(F)c2)sc1C(=O)N1CC(C2CCOCC2)C1", + "Cc1nc2c(cc1C(=O)NC(C)c1ccc3c(c1)CCC(=O)N3)c(C)nn2C", + "Cc1cnccc1CCNC(=O)Nc1cccc(-c2n[nH]c3c2COCC3)c1", + "CC1CN(C(=O)NCc2ccc(-n3ccnc3)nc2)CC(c2ccccc2)O1", + "CC(C)n1nc(C(=O)N2CCN(c3ccccn3)CC2)c2ccccc2c1=O", + "COc1cccc(N2CCN(C(=O)c3cn(-c4ccc(C)cc4)nn3)CC2)c1", + "O=C(c1ccc2nc[nH]c2c1)N1CCC(Cn2nc3c(cc2=O)CCC3)CC1", + "CCOc1cc(Nc2nc(=O)[nH]nc2C)c(OCC)cc1NC(=O)c1ccccc1", + "COc1ccc(C(=O)Nc2cc(C3CC3)nn2-c2nc(=O)c(C)c(C)[nH]2)c(OC)c1", + "Cc1cc(C)n(-c2nc(C)c(C)c(=O)n2CC(=O)NCc2ccc3c(c2)OCO3)n1", + "CCCn1c(=O)c2sc(N3CCCC3)nc2n(CC(=O)Nc2cc(Cl)ccc2C)c1=O", + "N#Cc1ccc(CN2CCC(N3CCN(c4cccc(C(F)(F)F)n4)CC3)CC2)s1", + "O=C(NC1C[C@@H]2C[C@H]1CN2S(=O)(=O)c1ccc2c(c1)CCCC2)c1cccs1", + "CCOC(=O)N1CCN(C(=O)c2cc(=O)c(OCc3cccc(OC)c3)co2)CC1", + "CCN(C=Nc1nc2c(c(-c3ccccc3)c1C#N)CCCC2)CC", + "CCn1c2ccccc2c2cc(CNCCCn3ccnc3)ccc21", + "Nc1nc(CC(=O)Nc2ccc(CCNC[C@H](O)c3ccccc3)cc2)cs1", + "Nc1nc(CC(=O)Nc2ccc(CCNCC(O)c3ccccc3)cc2)cs1", + "O=C(NCCc1ccccc1)N1CCN(Cc2nc(-c3ccco3)cs2)CC1", + "CCCn1ccc2sc(C)c(C(=O)N3CCN(c4ccccn4)CC3)c2c1=O", + "COc1ccc(-c2nc(C)c3c(N)c(C(=O)NC4CCCCC4)sc3n2)cc1", + "CCc1nc(-c2cc(S(=O)(=O)NCC(=O)NC3CCCc4ccccc43)c(C)s2)no1", + "Cc1cc(C)nc(SCc2c(C(=O)NC3CCCC3)nnn2-c2ccccc2)n1", + "Cc1ccn(CC(C)(O)C(=O)N2CCC(c3ccc(Br)cc3)CC2)c(=O)c1", + "CCOc1cc(N)c(Cl)cc1C(=O)NCC1CN(Cc2ccc(F)cc2)CCO1", + "Cc1nc2n(c(=O)c1C)C(CC(=O)N1CCC(COc3ccncc3Cl)CC1)CS2", + "NC1(C(=O)N[C@@H](CCO)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1", + "O=C(COc1ccccc1)N1CCC(CNS(=O)(=O)Cc2cccc(F)c2)CC1", + "CCNC(=O)Nc1nc2c([C@H]3CCCO3)c(F)c(-c3cnc(C(C)(C)O)nc3)cc2[nH]1", + "COc1ccc(C(=O)N2CCC(N(C)C(C)=O)CC2)cc1-c1ccccn1", + "Cc1ccc(OCCCC(=O)N2CCCc3ccc(C(N)=O)nc32)cc1C", + "COC1CCCCC1C(=O)NCc1ccc(C(=O)Nc2ccncc2)cc1", + "CN1CCN(C(=O)C2CCCCN2C(=O)c2ccco2)Cc2ccccc21", + "CC(C)C(=O)Nc1cc(C(=O)N2CCC(O)(c3ccccc3)CC2)ccn1", + "Cc1nc(C)c(-c2ccc(C3CCC(CC(=O)O)CC3)cc2)nc1C(N)=O", + "O=C(CC1(Cn2cccc2)CCCCC1)Nc1ccc2c(c1)OCC(=O)N2", + "COc1cccc(NC(=O)NCC#CCN(C)Cc2ccccc2)c1OC", + "CCCn1c(C(C)NC(=O)c2ccc(OC)c(OC)c2)nc2ccccc21", + "CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCN(S(C)(=O)=O)C3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O", + "CNC(=O)c1nn(C)c2ccc(Nc3nccc(-n4cc(CN(C)C)c(C)n4)n3)cc12", + "CC(C)c1noc(CN2CCCN(c3ccc4nnc(-c5cccnc5)n4n3)CC2)n1", + "CCN1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1", + "CCCC(=O)N1CCc2c(-c3ccc(OC)cc3)cccc2[C@H]1C", + "Cc1cc(C)cc(C(=O)NCC2(c3ccccc3)CCOCC2)c1", + "COc1cc2c(cc1OC)C1CC(c3ccccc3)CCN1CC2", + "Cc1ccccc1NC(=O)CCC(=O)c1ccc(C(C)(C)C)cc1", + "O=C(O)C1CCC(N(Cc2ccccc2)Cc2ccccc2)CC1", + "CC(CN1CCCC1)OC(=O)C(c1ccccc1)c1ccccc1", + "COc1ccc(C2(CNC(=O)c3ccc(C)cc3)CCCC2)cc1", + "COc1ccc(CC(=O)NC(c2ccccc2)C2CCCC2)cc1", + "CCOc1ccc2ccccc2c1C(=O)NCCC1=CCCCC1", + "Cc1ccc(S(C)(=O)=O)cc1C(=O)N1CCCCC1Cc1ccccc1", + "O=C(C1CCCN1C(=O)c1ccccc1OC(F)F)N1CC(C2CCOCC2)C1", + "CN1CCCN(C(=O)CN2CCN(c3ccccn3)CC2)c2ccc(F)cc21", + "COc1ccc(/C=C\\c2cc(OC)c(OC)c(OC)c2)cc1NC(=O)[C@@H](N)CO", + "CC(C)(C)[C@H](N)C(=O)NCc1cccc(Cn2cnc3ccccc32)c1", + "O=C(Cc1ccc2c(c1)CCC2)N1CCC(c2nnc3n2CCC3)CC1", + "O=C(NC1CCc2nc[nH]c2C1)NC1C2CCC1Cc1ccccc1C2", + "O=C(CN1CCN(c2ccccn2)CC1)N1CC(Cc2ccccc2)C1", + "CN1CCN(c2ccc(C(=O)Nc3ccc([C@@H]4C[C@H]4N)cc3)cc2)CC1", + "Cc1ccccc1Nc1nccc(C2CCCN(C(=O)C3CCC3)C2)n1", + "CCN(CCN(C)C)c1nc(-c2ccc(OC)cc2)nc2ccccc12", + "CC1CCC(N2CC(C(=O)Nc3cn[nH]c3-c3ccccc3)CC2=O)CC1", + "CC(=O)Nc1cn[nH]c1C1CCCN(C(=O)C2CCCc3ccccc32)C1", + "CCNC(=O)c1ccc(NCc2cccc(C(=O)N3CCCCC3)c2)nc1", + "Cn1cc(C(=O)NCCC2C(=O)Nc3ccccc32)c(C2CCCCC2)n1", + "Cn1nc2c(c1NC(=O)C1CCCN(C(=O)Cc3ccccc3)C1)CCC2", + "O=C(NCCC1=CCCC1)N1CCC(c2nc(-c3ccccc3)no2)CC1", + "O=C(C1CCCN1C(=O)Cc1ccccc1)N1CCC(n2ccnc2)CC1", + "O=C(CCCc1c[nH]c2ccccc12)N[C@@H]1CC(Cn2ccnc2)C[C@H]1O", + "COC1C2CC3CN(C(=O)NCc4cnc(C)n4-c4ccccc4)C1C3C2", + "Cc1cccc(C)c1CNc1cc(C(=O)NCCO)cn2c(C)c(C)nc12", + "CCC(C)OC(=O)c1c(N)n(C2CCCCC2)c2nc3ccccc3nc12", + "COc1ccccc1S(=O)(=O)N1CCCN(c2ccc3nnc(C4CCC4)n3n2)CC1", + "COc1cc(S(=O)(=O)N2CCN(c3cc(-n4ccnc4C)ncn3)CC2)c(C)cc1C", + "O=C(CCCCCCCCc1ccccc1)c1c(O)cc(O)cc1O", + "COc1c(C(C)C)cc(O)c2c1CC[C@H]1C3=C(CC[C@]21C)C(=O)OC3", + "C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO", + "Cc1cc(NC(=O)CNC2CCCC23CCOCC3)n(-c2ccc(F)cc2)n1", + "N#Cc1cnc(N2CCC(C3(NC(=O)CCC4CCCO4)CC3)CC2)c(F)c1", + "O=C(NC1CCCCC1)C1CCN(Cc2noc(-c3ccc(F)cc3)n2)CC1", + "COC(=O)[C@H](Cc1ccc(-c2cn(C)c(C(C)=O)n2)cc1)NC(=O)OC(C)(C)C", + "COC(=O)[C@@H](Cc1ccc(-c2cn(C)c(C(C)=O)n2)cc1)NC(=O)OC(C)(C)C", + "CCOC(=O)c1c(C)[nH]c(C(=O)N2CCCC(C(=O)NCc3ccco3)C2)c1C", + "Cc1nnc2n1CCN(C(=O)C1Cc3ccccc3CN1C(=O)CC(C)C)C2", + "CC1(C)CN(C(=O)Cc2ccc(-n3cnnn3)cc2)C[C@]2(C[C@@H]3CC[C@H]2C3)O1", + "CN1CCN(c2ccc(CNC(=O)NC3c4ccccc4CC3O)cn2)CC1", + "CCCOc1cn(-c2ccccc2)nc1C(=O)Nc1cc(C)nn1C(C)(C)C", + "O=C(NC1CCCCC1)c1cn(CC2CC(=O)N(Cc3ccccc3)C2)nn1", + "COc1ccc2c(=O)n(CC3CCN(CCn4cc(C)cn4)CC3)cnc2c1", + "CC(CNC(=O)N1CCC(NC(=O)C2CC2)CC1)c1nc(-c2ccccc2)no1", + "CC1CN(c2ccc(NC(=O)c3ccc(N4CCOCC4)nc3)cn2)CC(C)O1", + "O=C(Nc1cnn(CC2CCCO2)c1)NC(CN1CCCC1=O)c1ccccc1", + "COC1CCC(N2C(=O)CNc3ncc(-c4ccc(C(C)(C)O)nc4)nc32)CC1", + "COc1ccccc1NC(=O)Cn1nc(C(C)C)c2cnn(C(C)(C)C)c2c1=O", + "COc1ccc(CNC(=O)N2CCN(C(=O)c3cc4n(n3)CCCC4)CC2)cc1", + "Cc1cnc(OCC23CCCC2CN(C(=O)c2ccc(=O)n(C(C)C)n2)C3)nc1", + "O=C1CCc2cc(C(=O)NCC3(N4CCOCC4)CCCCC3)c(F)cc2N1", + "COc1cccc(NC(=O)N2CCCC(N(C)c3ncnc(C(C)C)c3F)C2)c1", + "CN1CCC(O)(c2ccsc2C(=O)c2sccc2C2(O)CCN(C)CC2)CC1", + "CC(=O)c1cccc(S(=O)(=O)NCC2CCN(Cc3cc(C)oc3C)CC2)c1", + "COc1ccc(S(=O)(=O)NCC2CCN(Cc3ccccc3)CC2)c(OC)c1", + "COc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc(OC)c(OC)c3)CC2)cc1OC", + "CC(C)(C)n1nc2c(c1NC(=O)c1ccc(S(=O)(=O)N3CCCCC3)cc1)CSC2", + "CCn1c(C2CCN(C(=O)c3sc(-n4cccc4)nc3C)CC2)nn(CCOC)c1=O", + "CC(C)CN1CC(C(=O)NCC2(c3ccc(Br)cc3)CCOCC2)CC1=O", + "CC(C)(Oc1ccc(Cl)cc1)C(=O)NC1[C@@H]2CC3C[C@H]1CC(NS(C)(=O)=O)(C3)C2", + "CC(C)C(=O)N1CCC(C(=O)NC2(c3ccc(F)cc3)CCOCC2)CC1", + "CCc1noc(NC(C)=O)c1-c1ccc(OC)c(S(=O)(=O)NC2CCCCCC2)c1", + "Cc1cc2c(cc1S(=O)(=O)N1CCCC1C(=O)N1CCCCCC1)OC(C)C(=O)N2", + "CCc1ccc(-n2cc(C(=O)N3CCC(N4CCCCC4)CC3)nn2)cc1", + "OC(CCN1CCCCC1)(c1ccccc1)C1CC2C=CC1C2", + "CCCC/C=C\\CCCCCc1cc(=O)c2ccccc2n1C", + "CN(C)CCCC(C)(O)C(Cc1ccccc1)c1ccccc1", + "CC12CC(CN3CCOC4(CCS(=O)(=Nc5ccccc5)CC4)C3)(CO1)C2", + "COc1ccccc1C1C(C(=O)NC(C)C)SCC(=O)N1C1CCCCC1", + "Cc1cc(C)c(C)c(S(=O)(=O)NCC2CCN(Cc3ccco3)CC2)c1C", + "O=C(NCc1ccc2c(n1)CCCC2)C1CCN(C(=O)N2CCCC2)CC1", + "COc1ccccc1N1CCC(N[C@@H]2CC(Cn3cccn3)C[C@H]2O)CC1", + "CCCOc1nn(CCC)cc1C(=O)N1CCN(Cc2ccccc2)CC1", + "Cc1nc(CN2CCC(CNC(=O)NCc3cccc(CO)c3)CC2)oc1C", + "CN(CC1CCN(C(=O)Nc2ccccc2)CC1)C(=O)CCN1CCCC1=O", + "Cc1cc(-c2ccc(S(=O)(=O)N3CCC(C(=O)NC4CCCCCC4)CC3)o2)n[nH]1", + "CCOc1ccc(-n2nnnc2CN2CCN(C(=O)NC3CCCCC3)CC2)cc1", + "CC(Oc1cccc(F)c1)C(=O)N1CCC(N2CCN(C(C)C)CC2)CC1", + "CCC(=O)N1CCN(c2nc3c(s2)CC(C(=O)N2CCC(C)CC2)CC3)CC1", + "CCc1cc(N2CCCC(Nc3cc(COC)nc(C(C)(C)C)n3)C2)ncn1", + "CC(C)CN1CCCC(C(=O)NCC(Nc2ncnn3cccc23)C2CC2)C1", + "CCCCCCCC(=O)c1cc(OC)c(OC)c(OC)c1CC(=O)OCC", + "CCCCCC(=O)OC1C=C2COC(=O)C2(O)C2(C)C(O)CCC(C)(C)C12", + "CCCCCC(=O)OC1C=C2C(=O)OCC2(O)C2(C)CCC(O)C(C)(C)C12", + "CC1(C)CN2C(CSC(=NC3CCCCC3)NC3CCCCC3)=CSC2=N1", + "C/C1=C\\CCC(C)CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3OC1=O)[C@@H](O)[C@H](O)[C@H]2O", + "C/C1=C\\CC[C@H](C)CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(COC1=O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O", + "CC(C)c1cc(C(C)C)c(S(=O)(=O)NCCN2CCOCC2)c(C(C)C)c1", + "C[C@@H](O)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)O", + "Cc1[nH]c2ccc(F)cc2c1-c1nc2c3cccnc3c3ncccc3c2[nH]1", + "Fc1ccccc1-c1nc(-c2cccnc2)ncc1-c1nnnn1-c1ccccc1", + "COc1ccc(OCC(=O)Nc2ccc3c(=O)c4cccc(Cl)c4oc3c2)cc1", + "Cc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)NCC(=O)NCC(F)(F)F", + "C[C@@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1", + "C[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1", + "CS(=O)(=O)c1ccc(F)c(C(=O)Nc2ccc(-c3nc(-c4ccccc4)n[nH]3)cc2)c1", + "O=C(NCc1ccc(Cl)cc1)c1ccccc1C(=O)NCc1ccc(Cl)cc1", + "CN(Cc1cccc2ccccc12)C(=O)c1ncn(-c2ccc(OC(F)F)cc2)n1", + "Cc1csc(NC(=O)c2cn(Cc3cccc(F)c3)nc2OCc2cccc(F)c2)n1", + "Cc1[nH]n(-c2nc(-c3ccc(F)cc3)cs2)c(=O)c1CCC(=O)Nc1ccccc1F", + "O=C(NCCn1ncc2c(=O)n(Cc3ccccc3)cnc21)c1ccccc1C(F)(F)F", + "Cc1cc(F)c(Nc2ncnc3cc(OCc4ccccc4)ccc23)cc1O", + "O=c1c2ncccc2n(Cc2ccccc2F)c(=O)n1CCc1ccccc1", + "CCN1C(=O)c2cccnc2Sc2cc(C(=O)NCc3cccc(F)c3)ccc21", + "O=C(CCOc1ccccc1)N(Cc1ccccn1)c1nc2c(F)cccc2s1", + "O=C(CC(c1ccccc1)c1ccccc1)Nc1nc2ccccc2s1", + "O=C(Cc1cccc2ccccc12)NCc1cncc(-c2ccsc2)c1", + "CCn1c2ccccc2c2cc(-n3nncc3-c3ccccc3)ccc21", + "COc1ccc(-c2ccc(=O)n(CCCC(=O)Nc3ccc(F)c(C(F)(F)F)c3)n2)cc1", + "Nc1cc(F)ccc1NC(=O)c1ccc(CNC(=O)/C=C/c2cccnc2)cc1", + "O=C(Cn1cnc(-c2ccc(F)cc2)cc1=O)NCCc1c[nH]c2ccccc12", + "Cc1ccc(-n2nc3c(=O)n(CC(=O)c4ccc(F)cc4)nc(C)c3c2C)cc1", + "O=C(CSc1nc2scc(-c3cccs3)c2c(=O)n1-c1ccccc1)N1CCCC1", + "COc1cccc(NCC(O)Cn2c3ccc(Br)cc3c3cc(Br)ccc32)c1", + "CCCn1c(-c2ccc(Br)cc2)nc2ccc(NCc3ccc(F)cc3)nc21", + "O=C(Nc1ccc(Br)cc1)C1CCCN(c2ncc(-c3cccc(F)c3)cn2)C1", + "O=C(c1c[nH]c(=O)n(Cc2ccccc2F)c1=O)N1CCN(c2ccccc2Cl)CC1", + "COc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)N1CCN(c2cccc(Cl)c2)CC1", + "O=C(Cn1nc2c(c1NC(=O)COc1ccc(Cl)cc1)CSC2)NCc1ccc(F)cc1", + "O=C(c1ccc(-n2nnc3cccnc32)cc1)N(c1ncccc1Cl)[C@@H]1CCCNC1", + "O=C1C(=O)N(CC2CCCO2)C(c2ccc(O)cc2)C1=C(O)c1ccc(Cl)cc1", + "Cc1cc(CNC(=O)c2cc(C(=O)NCc3ccc(F)c(C)c3)ncn2)ccc1F", + "Cc1ncc(OC[C@@]2(c3cccc(F)c3)C[C@H]2C(=O)Nc2ccc(F)cn2)c(C)n1", + "CS(=O)(=O)c1cccc(CNc2nc(Nc3ccc4c(c3)CCC(=O)N4)ncc2C(F)(F)F)c1", + "COc1c(C)cnc(Cn2c(=O)n(Cc3ccc(F)cc3)c(=O)c3sccc32)c1C", + "Cc1cc2cc(Nc3ccnc(Nc4ccc5[nH]c(C)cc5c4)n3)ccc2[nH]1", + "COc1c(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccc(O)cc3)cc(=O)c2c1O", + "COc1c(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccccc3O)cc(=O)c2c1O", + "COC(=O)[C@H]1O[C@@H](Oc2cc3oc(-c4ccc(O)cc4)cc(=O)c3c(O)c2O)[C@H](O)[C@@H](O)[C@@H]1O", + "COc1cccc(C(=O)COc2ccc(Cc3ccccc3)cc2)c1", + "O=C(Nc1ccc(CN2CCOCC2)cc1)c1cccc2c(Br)cccc12", + "O=C(ON1C(=O)CCC1=O)N1CCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1", + "COc1cc2c(cc1OC)-c1cc3nc4ccccc4nc3n1C(C)(C)C2", + "Cc1cc2c(cc1C)CN(c1cccc(C(=O)N/N=C/c3ccco3)c1)C2", + "CC(C)n1ccc2c(NC(=O)c3cn(C)c(=O)c4ccccc34)cccc21", + "Cc1ccccc1CC(=O)N1CC(n2nc(-c3ccccc3)ccc2=O)C1", + "CCc1ncn(C)c1NC(=O)c1cc(-c2ccccc2)n(-c2ccccc2)n1", + "Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCCC1", + "CC(C)(C)c1ccc(C(=O)Nc2cccc(-c3ccc4nncn4n3)c2)cc1", + "O=C(c1cn(-c2cc(Nc3ccccc3)ncn2)cn1)N1CCN(c2ncccn2)CC1", + "O=C(Cc1nnc(-c2cnc(NC3Cc4ccccc4C3)nc2)o1)N1CCc2n[nH]nc2C1", + "CC(NC(=O)Cc1ccc(-c2ccccc2)cc1)c1ccccc1", + "CCN(C(=O)Cc1ccc(-c2ccccc2)cc1)c1ccccc1", + "Cc1cc(O)c2c(C)c(CC(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)c(=O)oc2c1", + "COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1ccoc1COc1ccccc1", + "COc1cc(NC(=O)c2cc(=O)c(OCc3ccccc3)co2)cc(OC)c1OC", + "O=C(CN1CCC2(CC1)N=C(c1ccc(Br)cc1)C(=O)N2)NCc1ccccc1Cl", + "Cc1cccc(-c2noc(C3CCCN3C(=O)COc3ccc(Cl)cc3C)n2)c1", + "COc1ccccc1CCC(=O)N1CCCC1c1nc(-c2cccc(Cl)c2)no1", + "Cn1cc(CC(=O)N2CC3CN(c4nccc(C(F)(F)F)n4)CC3C2)c2ccccc21", + "O=C(NCc1c[nH]c(=O)c2ccccc12)N1CCCCC1c1ccc(F)cc1", + "O=C(CCCc1ccc2[nH]c(=O)[nH]c2c1)N1CC2(CCC2)c2c(F)cccc21", + "O=C(CCCN1CC=C(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1", + "COCCn1cc(C(=O)NCCc2c[nH]c3ccc(F)cc23)c2ccccc21", + "Cc1ccc(S(=O)(=O)N(CC(O)COc2ccccc2)c2ccc(F)cc2)cc1", + "NS(=O)(=O)c1ccc(CCNC(=O)C(Sc2ccccc2)c2ccccc2)cc1", + "COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c2c(=O)c(O)c(-c3ccc(O)c(O)c3)oc12", + "O=C(COc1cccc2c1CCN(Cc1ccc(Br)cc1)C2=O)N1CCCC1", + "CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCO)S(C)(=O)=O)c(C3CC3)cc12", + "Cc1cc(N2CCC(Cn3cnc4cc(F)ccc4c3=O)CC2)n2nc(C)cc2n1", + "C[C@H](CSC(=O)c1ccccc1)C(=O)N1C[C@@H](Sc2ccccc2)C[C@H]1C(=O)O", + "CN1Cc2cc(Cl)ccc2-n2c(nnc2C2CCC(Oc3ccccn3)CC2)C1", + "Clc1ccccc1CN1CCCN(c2ncccc2-c2nc(C3CC3)no2)CC1", + "Cc1cc(-c2ccc3nc(C4CCOCC4)n(CCOC(F)(F)F)c3c2)cn(C)c1=O", + "O=C(NC1CCN(C(=O)C2NCCOc3ccccc32)CC1)c1ccc(F)cc1", + "Cc1nc(C2CCN(C(=O)c3cc(F)cc4cccnc34)CC2)c2n1CCNC2", + "Cc1cc2c(F)c(Oc3ncnn4cc(OC[C@@H](C)OC(=O)[C@H](C)N)c(C)c34)ccc2[nH]1", + "COc1cc(OC)cc(N2CCN(C(=O)Nc3nc4cc(F)ccc4nc3OC)CC2)c1", + "CCOC(=O)c1c(C)[nH]c(C(=O)CSc2cc(C)c3ccc(OC)cc3n2)c1C", + "COc1cc(OC)cc(C(=O)OCCSc2nc(C)c3cc(C)c(C)cc3n2)c1", + "CSCC[C@H](NC(=O)Cn1ccc2ccc(OCc3ccccc3)cc21)C(=O)O", + "CSCC[C@H](NC(=O)Cn1ccc2cc(OCc3ccccc3)ccc21)C(=O)O", + "COc1ccccc1OCC(=O)N1CCC(Oc2nc3c(C)cccc3s2)CC1", + "COc1ccc(C2c3cccn3CCN2S(=O)(=O)c2ccc(OC)c(C)c2)cc1", + "Cc1ccc(N(Cc2ccc(C(=O)NCc3ccco3)cc2)S(C)(=O)=O)cc1C", + "CCCc1cnc2c(c1SCC(=O)Nc1ccc3c(c1)OCCO3)c(=O)n(C)c(=O)n2C", + "NC[C@@H]1CN(Cc2csc(-c3ccc(C(N)=O)cc3)n2)C[C@H]1c1ccccc1", + "Cc1cc(N2CCCCC2)cc(C)c1-c1csc(NC(=O)c2ccncc2)n1", + "Cc1ccccc1CNC(=O)C1(C)CCCN(C(=O)c2ccccc2Br)C1", + "Cc1ccc(CNC(=O)C2(C)CCCN(C(=O)c3cccc(Br)c3)C2)cc1", + "CN(CC(=O)NC1CCN(Cc2ccccc2)CC1)c1nc2c(Cl)cccc2s1", + "COc1cc(N2CCOCC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2NS(C)(=O)=O)n1", + "CCOc1ccc(Cc2cc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1", + "COc1ccc(CCNC(=O)N2CCC3CN(c4ccc(C(F)(F)F)cn4)CC32)cc1", + "Cc1cccc(N2CCN(CCc3ccc4ccccc4n3)CC2)c1", + "COCCOC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3c(C)cc(C)cc3C)cc12", + "Cc1cc(OC(=O)c2c(C)c(C)c(O)c(C)c2O)cc(O)c1C(=O)NC(C(=O)O)C(C)O", + "O=C([C@@H]1CCCN(c2ccc3[nH]c(C4(n5cc(Cl)cn5)CC4)nc3n2)C1)N1CCCC1", + "Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1", + "O=C(NCCN1CCN(c2cccc3c2OC[C@H](CO)O3)CC1)c1ccc(F)cc1", + "CCOc1ccccc1C(=O)N1CCCC1C(=O)NCCc1ccc(O)cc1", + "COc1cccc(CCC(=O)N2CCNC(=O)CC2c2ccccc2)c1OC", + "CCN(Cc1ccc(OC)c(OC)c1)C(=O)c1ccc2c(c1)CCCC(=O)N2", + "C=C[C@H]1CN2CC[C@]3(C(=O)Nc4ccccc43)[C@@H]2C[C@@H]1/C(=C\\OC)C(=O)OC", + "CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C=O)Cc1ccccc1", + "C=C[C@H]1CN2CC[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C[C@@H]1/C(=C\\OC)C(=O)OC", + "O=C(Oc1cccc2c(OC(=O)N3CCCCC3)cccc12)N1CCCCC1", + "C/C=C1/CN2CC[C@]34C(=Nc5ccc(OC)cc53)C2C[C@@H]1C4(CO)C(=O)OC", + "COC(=O)CCCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C)cc1", + "CCOc1ccc(N2CC(CNC(=O)c3ccccc3OCC)CC2=O)cc1", + "COc1ccc(CCC(=O)Nc2ccc(OC)c(N3CCCCC3=O)c2)cc1", + "CCOc1ccc(CC(=O)Nc2ccc(N3CCCCC3=O)c(OC)c2)cc1", + "CCCOc1ccc(CNC(=O)C2CC(=O)N(c3ccc(OC)cc3)C2)cc1", + "CCOc1cc(/C=N/NC(=O)CC2(C)OCCO2)ccc1OCc1ccccc1", + "COCCCn1c(C2CCCCC2)nc2oc3cc(OC)ccc3c(=O)c2c1=O", + "COC(=O)C(Cc1ccccc1)NC(=O)CCCNC(=O)c1cccc(OC)c1", + "COc1cccc(C(=O)NC2CCCC(OC(=O)Nc3ccccc3)C2)c1OC", + "O=C(c1ccnn1C1CCCC1)N1CCC(c2c[nH]c3ccccc23)CC1", + "COc1ccc(-c2[nH]ncc2CN2C[C@@H](CN)[C@H](c3ccccc3)C2)cc1", + "CCc1ccc(-c2cn3cc(C(=O)N4CCCN(C)CC4)ccc3n2)cc1", + "CCn1c(C2CCN(C(=O)CCCc3ccccc3)C2)nc2cccnc21", + "Cc1ccc(S(=O)(=O)N2CCN(c3nc(C)nc4sc5c(c34)CCCC5)CC2)cc1", + "O=C(NCCN1c2ccccc2N(C2CC2)S1(=O)=O)c1ccc(N2CCOCC2)cc1", + "COc1ccc(CNC(=O)N2CCN(Cc3nc(-c4ccco4)cs3)CC2)cc1OC", + "COc1ccc(-n2c(N(C)C)nc3cc(C(=O)N4CCC5(CC4)OCCO5)sc32)cc1", + "Cc1ccc(N(C)S(=O)(=O)c2cc(-c3[nH]ncc3C(=O)N3CCCCC3)oc2C)cc1", + "Cc1cccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc(-c4cc(C)[nH]n4)o3)CC2)c1", + "Cc1oc(-c2[nH]ncc2C(=O)N2CCCC2)cc1S(=O)(=O)NCCCc1ccccc1", + "COc1ccc2cnn(CC(=O)Nc3ccc(OCCN(C)C)cc3)c(=O)c2c1OC", + "CCN1CCN(CCNC(=O)Cn2c(=O)n(-c3ccc(F)cc3)c3ncccc32)CC1", + "CC(C)CN(C(=O)c1cc(C2CC2)[nH]c(=O)c1)C1CCCc2cccnc21", + "CCN(CC)CCn1c(=O)c(Cc2ccc(OC)cc2)nc2ccccc21", + "Cc1ccc2c(C(=O)N3CCCCCC3)cc(NC(=O)C3CCC3)cc2n1", + "CC(C)(C)c1ccc(NC(=O)NCC2CC(=O)N(c3ccccc3)C2)cc1", + "NC(=O)c1ccccc1Oc1ccc(NC(=O)NC(CCO)C2CCOCC2)cc1", + "CC(=O)N1CCc2cc(N3CC(C(=O)N4CCC5(CC4)OCCO5)CC3=O)ccc21", + "CC(CNCC1(c2ccc3c(c2)OCO3)CCOCC1)c1ccccc1", + "COC(=O)C(CC(C)C)NC(=O)CC(c1ccccc1)c1ccccc1", + "Cc1ccccc1OCC(=O)N1CCCC(COCc2ccccc2)C1", + "CCCOC(=O)c1c(NC(=O)CCc2ccc(OC)cc2)sc2c1CCCC2", + "CCCCc1cc(=O)oc2c(C)c(OC(C)C(=O)N[C@@H](CCC(=O)O)C(=O)O)ccc12", + "Cc1cc(N2CCC(CNC(=O)C(C)(C)Oc3ccc(Cl)cc3)CC2)ccn1", + "CC(C1CC1)n1cnc2c(NCc3cccc(C(F)(F)F)c3)nc(NCCN(C)C)nc21", + "CCc1ccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)cc1", + "CC(C)c1ccc(-c2ccc(NC3CCC(O)CC3)c(C(N)=O)c2)cc1", + "Cc1ccc(C(O)(C(=O)NNC2CCCCC2)c2ccc(C)cc2)cc1", + "Cc1cc(N2CCC(CNC(=O)CCCc3ccccc3)CC2)ccn1", + "CCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C", + "CCCc1cc(=O)oc2c(C)c(OC(C)C(=O)N[C@H](C(=O)O)[C@H](C)CC)ccc12", + "CCCCC(NC(=O)C(C)Oc1ccc2c(CCC)cc(=O)oc2c1C)C(=O)O", + "NC(=NCCCCCCN=C(N)/N=C(\\N)Nc1ccc(Cl)cc1)/N=C(\\N)Nc1ccc(Cl)cc1", + "CC1(C)CC(=O)C=C(NCCN2CCN(C(=O)Cc3ccc(Cl)cc3)CC2)C1", + "CC(C)n1cnc(S(=O)(=O)N2CCC(C(=O)N3CCN(c4cccc(Cl)c4)CC3)CC2)c1", + "CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C", + "COc1cc(/C=C/C(=O)N2CCN(CC(=O)N3CCCC3)CC2)cc(OC)c1OC", + "CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCCN2CCC[C@@H](C(=O)O)N2C1=O", + "CCn1c(=O)[nH]c2cc(C(=O)N(C)C3CCN(C4CCN(C)CC4)C3)ccc2c1=O", + "CC1CCN(C2CCC(NC(=O)CC3COc4ccccc4O3)CC2)CC1", + "OC(CNCc1cc2ccccc2nc1N1CCCCC1)CN1CCCC1", + "Cc1ncc(COP(=O)(O)O)c(CN(CCN(CC(=O)O)Cc2c(COP(=O)(O)O)cnc(C)c2O)CC(=O)O)c1O", + "CC(C)c1cnn2c(NCc3ccccc3)cc(NCCCCCCN)nc12", + "CCCN(CCC)c1cc(C)nc2c(-c3cnc(N(C)C)cc3C)c(C)nn12", + "CCCSc1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)NC1CCCCC1", + "CCCc1ccc(S(=O)(=O)N2CCCN(C3CCN(CC4CC4)C3=O)CC2)cc1", + "CC(C)c1ocnc1CN1CCN(c2nc(C(C)(C)C)nc3c2CCC3)CC1", + "COC(=O)CCCNC(=O)C(CC(C)C)NC(=O)c1ccc(C(C)(C)C)cc1", + "COC(=O)C(CC(C)C)NC(=O)CCCNC(=O)c1ccc(C(C)(C)C)cc1", + "CCOC(=O)c1ccc2c(c1)nc(N)n2C1CCC(O[Si](C)(C)C(C)(C)C)CC1", + "CCCCCCCCCCCCCCCCCCN(CCO)CCO", + "N#Cc1c(-c2ccccc2)nc2n[nH]c(-c3ccc(Cl)c(C(F)(F)F)c3)c2c1C1CC1", + "O=C(/C=C/c1cncc(F)c1)c1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O", + "Nc1nccc(Oc2ccc(NC(=O)c3c[nH]cc(-c4ccc(F)cc4)c3=O)cc2F)c1Cl", + "CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(F)(C(F)(F)F)C(F)(F)F)ccc3F)cc2)ccn1", + "COc1cn(-c2ccc(-n3cccn3)cc2F)nc(-c2ccnn2-c2ccccc2)c1=O", + "COc1cccc(C(=O)Nc2oc3ccccc3c(=O)c2-c2ccccc2)c1", + "CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F", + "O=C(O)COc1ccccc1C(Nc1ccccn1)c1cc(Cl)c2cccnc2c1O", + "Cc1ccc(C)c(-n2c(=O)c3ccccc3n(Cc3nc(-c4cccs4)no3)c2=O)c1", + "O=C(Nc1ccc2c(c1)OCCO2)c1ccc(CNS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1", + "Cc1cc(NC(=O)c2nn(C)c3ccccc23)ccc1NC(=O)c1cnn2cccnc12", + "Cc1nn(-c2ccc(Nc3ccc(NC(=O)c4c(F)cccc4F)cc3)nn2)c(C)c1C", + "O=C(Nc1cccnn1)N1CCC(=Cc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)CC1", + "O=C(NCCCn1nc(-c2ccncc2)ccc1=O)c1ccc2ccccc2c1", + "CCCCOc1ccc(-c2ccc(=O)n(Cc3nc(-c4ccccc4Br)no3)n2)cc1", + "O=C(C(c1ccccc1)c1ccccc1)N1CCC(Oc2ccncc2Cl)C1", + "COc1cccc(C=NNC(=O)COc2ccc(Cl)cc2)c1OCc1ccccc1", + "O=C(c1cc(=O)c(OCc2ccccc2)co1)N1CCN(c2cccc(Cl)c2)CC1", + "COCCOc1nc(-c2ccc(Cl)nc2)nc2c1CN(C(=O)c1ncn3ccccc13)CC2", + "Cc1cc(C)cc(Oc2ccc(NC(=O)C3C4CC5C(OC(=O)C53)C4Br)cc2)c1", + "C/C(CC(=O)Nc1cccc(Cl)c1C)=N\\NC(=O)COc1ccc2ccccc2c1", + "O=C(O)CC1CCC(c2ccc(NC(=O)c3nnc(Nc4ccc(F)c(F)c4)o3)cc2)CC1", + "NCc1ccc2c(c1)nc(CN1C(=O)C3(CC3)c3ccc(F)cc31)n2CCCC(F)(F)F", + "Cc1ccc(C(=O)c2cn(CC3CCCOC3)c3ccc(F)cc3c2=O)cc1", + "Cc1ccc(CSCCNC(=O)CN2C(=O)c3cccc4cccc2c34)cc1", + "O=C(c1cccc2ccccc12)N1CCN(C(=O)C2CC2c2cccs2)CC1", + "COc1cc(CNCC(O)c2ccccc2)ccc1OCc1c(F)cccc1Cl", + "O=C(CN1C(=O)C2CCCC2=Nc2ccccc21)NC1CCc2ccccc21", + "CCc1ccc(C(=O)Nc2cccc(NC(=O)c3ccc(CC)cc3)n2)cc1", + "COc1ccc(-n2nc(-c3ccc4c(c3)CCC(C)(C)O4)cc2CC#N)cc1", + "CC(C)n1cc(C(=O)NCCc2c[nH]c3ccccc23)c2ccccc2c1=O", + "O=C(C1OCCc2ccccc21)N1CCC(c2ccc3cccnc3n2)CC1", + "O=C(CCC(=O)c1ccccc1)Nc1ccccc1-c1cn2c(n1)CCCC2", + "CCc1ccc(-c2csc(Nc3ccc(S(=O)(=O)Nc4cc(OC)nc(OC)n4)cc3)n2)cc1", + "O=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1cc2cc(F)ccc2[nH]1", + "O=C(Cc1ccc(F)cc1)N1CCCN(c2ncccc2-c2nc(C3CC3)no2)CC1", + "C[C@@]1(C(=O)Nc2ccc(F)nc2)CCCN1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2n1", + "NC(=O)c1cccc(C(=O)N2Cc3cc4c(cc3C3(CCCC3)C2)OCCO4)c1", + "CCOC(=O)c1nn(-c2ccccc2C)c(=O)cc1OCc1cc(C)ccc1C", + "COc1cc2oc(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)cc(=O)c2c(O)c1OC", + "COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1", + "Cc1ccc(C)c2sc(N(CCCN3CCOCC3)C(=O)c3ccc(F)cc3F)nc12", + "FC(F)(F)c1c(CN2CCC(c3ccccc3)CC2)ccn2c(CC3CC3)nnc12", + "O=C(NC(Cc1ccccc1)C(=O)N1CCCC1)C(O)C(O)c1nc2ccccc2s1", + "O=c1[nH]c2c(c3ccccc13)Cc1cc(S(=O)(=O)NCCCN3CCOCC3)ccc1-2", + "CC(=O)N1CCN(c2oc(-c3ccccc3C)nc2S(=O)(=O)c2ccc(C)cc2)CC1", + "CCc1noc(NC(C)=O)c1-c1ccc(C)c(S(=O)(=O)N2CCCc3ccccc32)c1", + "Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1", + "CC(C)N1CCCn2cc(S(=O)(=O)Nc3ccc(Oc4ccccc4)cc3)cc2C1=O", + "COc1ccc(CCNC(=O)c2cc(-c3ccccc3)n(C3CCS(=O)(=O)C3)n2)cc1", + "CC(C)N(CCC(=O)c1ccc2ccccc2c1)Cc1ccccc1", + "O=C(c1ccccc1Cl)N1CCC2(CC1)Nc1cccnc1N=C2NC1CCCC1", + "C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1", + "CCOc1ccc2ccccc2c1C(=O)NCC(c1cccs1)N1CCOCC1", + "CSCC[C@H](NC(=O)CCn1ccc2ccc(OCc3ccccc3)cc21)C(=O)O", + "COC(=O)[C@H](CCSC)NC(=O)Cn1ccc2cc(OCc3ccccc3)ccc21", + "COc1cccc(C(CNS(=O)(=O)c2cccc3ccccc23)N2CCOCC2)c1", + "CCOc1cc(C(=O)NCc2cncc(-c3ccsc3)c2)cc(OCC)c1OCC", + "CCOC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccccc3)CC2)nc1C", + "COc1ccc(-c2cc(C(=O)N3CCOCC3)c3c(C)nn(C4CCS(=O)(=O)C4)c3n2)cc1", + "Cc1ccc(C2CC(C(F)(F)F)n3nc(C(=O)N(C)Cc4c(C)nn(C)c4C)cc3N2)cc1", + "CN(Cc1ccc(C(C)(C)C)cc1)Cc1cccc2ccccc12", + "O=C(CCc1ccccc1)N(CCCN1CCOCC1)c1nc2ccccc2s1", + "O=C(NC1CCN(C(=O)CCc2ccccc2)CC1)c1cc(C2CC2)[nH]c(=O)c1", + "COc1ccccc1Oc1ccc(CN[C@@H]2CC(Cn3ccnc3)C[C@H]2O)cc1", + "CCc1ccccc1N1CC(C(=O)Nc2ccc(CC(=O)N(C)C)cc2)CC1=O", + "CC(C(=O)NCc1ccc(C(=O)N2CCOCC2)cc1)N1CCc2ccccc21", + "O=C1NCCCN(CCC(=O)N2CCOc3ccccc32)C1Cc1ccccc1", + "COc1ccccc1N1CCN(CCCCN2C(=O)c3ccccc3C2=O)CC1", + "O=C(C1CCc2ccccc2O1)N1CCC(COc2ccc(C3CC3)nn2)CC1", + "COc1ccc(CCNC(=O)[C@H](NC(=O)c2cc3ccccc3[nH]2)C(C)C)cc1", + "CCC(=O)N1CCc2c(C(=O)N3CCN(c4ccccc4OC)CC3)cccc21", + "CC(=O)c1ccc(N2CCN(C(=O)c3ccnc(OC4CCCC4)c3)CC2)cc1", + "CC1(C)Cc2cccc(OCC(=O)N3CCC4CN(c5ccccn5)CC43)c2O1", + "CC(=O)N1CCCc2ccc(S(=O)(=O)N(Cc3ccc(C#N)cc3)CC(C)C)cc21", + "CC(C)(C)c1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)N2CCOCC2)cc1", + "CCCc1ccc(S(=O)(=O)N2CCC(n3cnc4c(C)cccc4c3=O)CC2)cc1", + "CN(C)c1cccc2c(S(=O)(=O)Nc3ccc(NC(=O)C(C)(C)CO)cc3)cccc12", + "CC1CC(C)CN(C(=O)C2CCCc3sc(NC(=O)c4ccc5c(c4)OCO5)nc32)C1", + "CCNC(=O)C1Cc2ccccc2N1C(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1", + "CCc1noc(NC(C)=O)c1-c1ccc(C)c(S(=O)(=O)Nc2c(C)cc(C)cc2C)c1", + "CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2c(C)cccn2c1C(=O)N/N=C/c1ccccc1", + "Cc1cc(C)n(-c2cc(N3CC(C(=O)N4CCN(c5ccc(O)cc5)CC4)C3)ncn2)n1", + "Cc1cnc(OCC23CCCC2CN(C(=O)c2ccc(-n4nc(C)cc4C)nn2)C3)nc1", + "CN1CCCCC1COC(=O)C1(O)c2ccccc2CCc2ccccc21", + "CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](Cl)C[C@@]21C", + "COc1cccc2c1CCC(=O)N2CCCN1CCN(c2cccc(Cl)c2)CC1", + "CN(CCCNC(=O)C1CCCN(C(=O)c2cccc(Cl)c2)C1)c1ccccc1", + "CC(C)n1cnc2c(NCc3nc4c(F)c(F)ccc4[nH]3)nc(N3CCCC[C@H]3CCO)nc21", + "O=C(NCc1ccccc1CS(=O)(=O)N1CCOCC1)N1CCCC1c1ccc(F)cc1", + "CC(C)c1noc(N2CCC(COc3ccc(-c4ccc(S(C)(=O)=O)cc4)nc3)CC2)n1", + "COc1ccc(CCC(=O)Nc2cnn(-c3ncncc3N3CCC(C)CC3)c2)cc1", + "CN(C)c1ccc(/C=N/NC(=O)C2CC2C(=O)N/N=C/c2ccc(N(C)C)cc2)cc1", + "CC(C)c1noc(-c2cccnc2N2CCCN(C(=O)NCc3ccccc3)CC2)n1", + "Cc1cn2c3c(=O)[nH]c(=O)n(C)c3nc2n1CCN1CCC(Cc2ccccc2)CC1", + "CCOC(=O)N1CCN(C(=O)CSc2nnc(C)c3cnn(-c4ccc(C)c(C)c4)c23)CC1", + "CCC(C)n1nnc2cc(S(=O)(=O)N(C)CC(=O)NCCc3c[nH]c4ccccc34)ccc21", + "O=C(NCCCNC(=O)Nc1cccc(C2=NCCN2)c1)Nc1cccc(C2=NCCN2)c1", + "CCCCN1CCC(N(Cc2ccccc2)C(=O)Nc2ccc(Cl)c(Cl)c2)CC1", + "CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C", + "CCOc1ccc(N2CC(CNC(=O)NCc3ccc(OC)c(OC)c3)CC2=O)cc1", + "CCN(c1cc(Br)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1", + "CN=S1(=O)CCCC2(CCCN2C(=O)CCCc2ccc3ccccc3c2)C1", + "Cc1cc(=O)n(CC(=O)N2CCC(COc3ccc4nc(C(C)(C)C)cn4n3)CC2)cn1", + "CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1", + "CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C", + "COc1cc2c(c(O)c1OC)-c1c(cc(OC)c(OC)c1OC)C[C@@H](C)[C@@H](C)C2", + "CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C", + "COc1cc(/C=C/C=C/C=C/C(C)=C/[C@@]2(C)O[C@@H](C)[C@@](C)(O)[C@@H]2O)oc(=O)c1C", + "CCOC(=O)C1CCN(C(c2ccccn2)c2c(O)cc(C)n(CCOC)c2=O)CC1", + "COc1ccccc1N1CCN(CCNC(=O)c2cc(OC)c(OC)c(OC)c2)CC1", + "CCCN1CCN(C(=O)c2cnn(-c3cc(-c4nc(C(C)(C)C)no4)ccn3)c2C)CC1", + "CN1CCN(C(=O)COc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)CC1", + "COc1ccc(CCN2CCN(CCCc3ccccc3)CC2)cc1OC", + "CC1CCC2C(C)(C)C(O)CCC2(C)C12Cc1c(O)cc3c(c1O2)C(N)=NC3", + "CC(C)c1cc(Oc2ccccc2)cc(C(C)C)c1NC(S)=NC(C)(C)C", + "C=C1C(=O)OC2CC(COC(=O)C(C)C)=C(C(C)CCCOC(C)=O)[C@@H](OC(C)=O)C12", + "O=C(C1CCC(OCC2CCCO2)CC1)N1CCC(c2ccccc2)CC1", + "CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O", + "CC[C@H](C)C(=O)O[C@H]1CCC=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21", + "C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2C[C@@H](O)[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O", + "C[C@]12CC[C@H](O)C[C@@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O", + "CCCCC1CCC(C(=O)N(Cc2ccc(OC)cc2)C2CCS(=O)(=O)C2)CC1", + "CC(C)(C)OC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C", + "CCC(C)C(CC(O)CC(=O)O)OC(=O)CC(O)CC(OC1OC(CO)C(O)C1O)C(C)CC", + "NC1=N[C@@](c2cccc(-c3cncnc3)c2)(c2ccnc(C(F)F)c2)c2cccc(F)c21", + "COc1ccccc1-c1noc(-c2cn(-c3cccc(F)c3)c(=O)c3ccccc23)n1", + "CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2ccccc21", + "COc1cc2[nH]c(C)c(-c3ccc(Oc4ccc(OC(F)(F)F)cc4)cc3)c(=O)c2cc1Cl", + "COc1cc2nccc(Oc3ccc(NC(=O)Nc4ccc(F)cc4F)c(F)c3)c2cc1OC", + "Cc1ccc2c(c1)c(=O)c(C(=O)c1ccccc1)cn2Cc1ccccc1F", + "O=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3SCc3c2ccc(F)c3F)[C@@H]2COCCN12", + "Cn1ccc(-c2cncc(CNc3cc(C(=O)Nc4cccc(OC(F)(F)F)c4)ccc3F)c2)n1", + "O=C(NCc1ccco1)c1cccc(Nc2c(-c3ccccc3)nc3cnccn23)c1", + "Cn1cc(-c2ccc3c(c2)CCN3C(=O)Cc2cccc(C(F)(F)F)c2)c2c(N)ncnc21", + "OC1c2cccc3cccc(c23)C1(Cc1cccnc1)Cc1cccnc1", + "COc1nc(-c2ccc3c(c2)OCO3)n(-c2ccc(NC(=O)CSc3ccccc3)cc2)n1", + "Cc1ccn2c(C(=O)N/N=C/c3cn(-c4ccccc4)nc3-c3cccs3)c(C)nc2c1", + "COc1ccccc1CC(=O)N1CCc2c(nc3cc(-c4ccccc4Cl)[nH]n3c2=O)C1", + "COC(=O)C(Cc1ccccc1)NC(=O)c1cc2occc2n1Cc1ccccc1F", + "O=C(O)c1ccc2c(c1)nc(NC(=O)c1ccccc1)n2CCCc1ccccc1", + "CCOc1ccccc1C(=O)Nc1cccc(-n2c(C)nc3ccccc3c2=O)c1", + "Cn1cc(-c2ccco2)nc1CCNC(=O)C1c2ccccc2Oc2ccccc21", + "COc1ccccc1Oc1c(NS(=O)(=O)/C=C/c2ccccc2)nc(-c2ncccn2)nc1OC", + "O=C(C#Cc1ccccc1)NCCOc1ccccc1Cc1ccccc1", + "COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C(F)(F)F)on4)c3)c2cc1OC", + "CCc1ccc2nc(-c3cccc(OC)c3)cc(C(=O)NCc3ccco3)c2c1", + "CC(C)CC(C(=O)Nc1ccc2ccccc2c1)N1C(=O)c2ccccc2C1=O", + "Cc1ccc(-c2cccc(CNC(=O)Nc3cccc(N4C(=O)CNC4=O)c3)c2)cc1", + "Cc1cc(C(N)=O)ccc1-n1c(CCC(=O)O)ccc1-c1ccc(-n2ccnc2)cc1", + "C[C@@H](NC(=O)OCc1ccccc1)c1ccc(C(=O)Nc2ccnc3[nH]ccc23)cc1", + "Cc1ccc(-n2ccnc2N2CCN(C(=O)c3cc(=O)c4ccccc4o3)CC2)cc1", + "CC(Oc1ccccc1)C(=O)N1CCc2c(nc3cc(-c4ccccc4)[nH]n3c2=O)C1", + "Cc1ccc(NC(=O)c2ccc(S(=O)(=O)C(C)C)cc2)c(C(=O)c2ccccc2)c1", + "CC(=O)Nc1ccc(NC(=O)C2CCCN(c3ccc(-c4ccc(Cl)cc4)nn3)C2)cc1", + "CC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)Nc2cccnc2)cn3C2CC2)CC1", + "COc1ccc(CCC(=O)NCCn2ncc3c(=O)n(Cc4ccccc4F)cnc32)cc1", + "COc1cc(Nc2nc3c(s2)CCCC3c2ccccc2)ccc1-n1cnc(C)c1", + "Cc1cc(C)n(-c2cc(N3CCN(c4cc(C#N)c5ccccc5n4)CC3)nc(C)n2)n1", + "CC(=O)N1CCN(c2ccccc2CNC(=O)c2c(-c3ccccc3Cl)noc2C)CC1", + "Cc1cc(-c2noc(CCC(=O)N3CCCC3CC(O)c3ccc(F)cc3)n2)ccc1F", + "COc1ccc(-n2cnc3cc(NCc4ccc(C(C)C)cc4)ccc32)cc1", + "CCc1ccc(-c2nc3ccccn3c2CNCc2ccc(OC)cc2)cc1", + "CN(c1ccccc1)c1ccc2c(c1)CCC[C@H]2CNc1cnccc1C(=O)O", + "CCN(CC)CCCNC(=O)c1cnc2c3c(cccc13)-c1ccccc1C2=O", + "CC(C)Cn1cc(C(=O)NCCc2c[nH]c3ccccc23)c2ccccc2c1=O", + "COc1ccccc1N1CCN(/N=C\\c2cccc(Oc3ccccc3)c2)CC1", + "Cc1nnc(-c2ccc3ccn(CC(=O)Nc4cccc(CN5CCCC5)c4)c3c2)o1", + "CC(=O)N1CC(C)(C)c2ccc(NC(=O)c3cccnc3NCc3ccncc3)cc21", + "O=C(NCCCn1ccnc1)c1cn(Cc2ccccc2)nc1OCc1ccccc1", + "CC1Cc2ccccc2N1C(=O)C1CCN(C(=O)c2cc(-c3ccncc3)n[nH]2)CC1", + "Cc1c(C)c2ccc(OC(C)C(=O)N[C@@H](Cc3ccccc3)C(=O)O)c(C)c2oc1=O", + "CCCc1cc(=O)oc2c(C)c(OCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)ccc12", + "CCCc1cc(=O)oc2cc(OC(C)C(=O)N[C@@H](Cc3ccccc3)C(=O)O)ccc12", + "CCc1cc(=O)oc2c(C)c(OC(C)C(=O)N[C@@H](Cc3ccccc3)C(=O)O)ccc12", + "CC1c2cc3c(cc2C2(CCCC2)CN1C(=O)Nc1ccc(F)c(C(N)=O)c1)OCCO3", + "CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21", + "O=C(c1ccc2ncn(-c3ccc(Cl)cc3)c2c1)N1CCCN(CC2CCCO2)CC1", + "O=C(CN1CCC2(CC1)NC(=O)N(Cc1ccc(F)cc1)C2=O)NCCc1ccccc1", + "COc1ccc(C(=O)NC2CCN(C(=O)c3cn(-c4ccccc4C)nn3)CC2)cc1OC", + "CCC(C)NC(=O)CCn1c(=O)c2ccccc2n2c(=O)n(Cc3cccc(OC)c3)nc12", + "COc1ccc(-c2ccc(N3CCN(C(=O)Nc4cc(OC)cc(OC)c4)CC3)nn2)cc1", + "COc1cc(N2CCN(C)CC2)ccc1Nc1nccc(-c2cn(C)c3cnccc23)n1", + "COc1ccc(Nc2nc(N3CCN(Cc4ccccc4)CC3)nc3c2cnn3C)cc1", + "COc1cc(C2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CCC3)cc(Cl)c1O", + "COc1ccc(CCN2C(=O)CC(N3CCN(c4ccc(F)cc4)CC3)C2=O)cc1OC", + "Cc1cc(C)c2c(=O)cc(C(=O)NCC(c3cccs3)N3CCCCCC3)oc2c1", + "Cc1ccc(S(=O)(=O)NCC(c2cccc3ccccc23)N2CCOCC2)cc1C", + "CCOc1ccccc1C(=O)N1CCCC1C(=O)NCc1nc2ccccc2n1CC", + "COCCn1c(NC(=O)C2(C)CCCN(C(=O)c3ccccc3)C2)nc2ccccc21", + "CC1(C)Oc2ncnc(N)c2N=C1c1ccc(C23CCC(CC(=O)O)(CC2)CC3)cc1", + "COc1cc2nc(C3CC3)nc(N3CCN(c4ccccc4OC)CC3)c2cc1OC", + "CCOc1ccc(NC(=O)Cn2c(=O)nc(N3CCCC(C)C3)c3ccccc32)cc1", + "CCc1nc(C)cn2nc(-c3cc(=O)n4cc(C5CCN(C)CC5)cc(C)c4n3)cc12", + "CCc1nn2c(C)cc(C)nc2c1Cc1ccc(-c2nnc(C3CCNCC3)o2)cc1", + "Cc1cc(C)n(-c2ccnc(N3CCC(C(=O)N4CCc5ccccc5C4)CC3)n2)n1", + "COc1c(O)cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c1CCC(C)(C)O", + "COc1c(O)cc2oc3cc(O)c(CCC(C)(C)O)c(O)c3c(=O)c2c1CC=C(C)C", + "C[C@H]1c2cccc(CCC(C)(C)O)c2C[C@H](CO)N1C(=O)Cc1c(Cl)cccc1Cl", + "COc1ccc(C(CNC(=O)C2CCCCN2C)c2c[nH]c3ccccc23)cc1", + "O=C(/C=C/c1cccnc1)NCCCCC1CCN(C(=O)c2ccccc2)CC1", + "CN(C)CCCCCCNC(=O)c1cccc(-c2cc(O)c3ncccc3c2)c1", + "Cc1cc(C)cc(NC(=O)CN2CCC(C(=O)N3CCc4ccccc43)CC2)c1", + "Cc1nn(C)c(C)c1CN(C(=O)c1ccc(OCC(C)C)cc1)c1ccccc1", + "CCCC(NC(=O)Cc1ccc(-n2cnnn2)cc1)C(=O)Nc1cccc(N2CCCC2)c1", + "CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O", + "O=C(NCCn1ncc2c(N3CCCCCC3)ncnc21)C1CC(=O)N(c2ccccc2)C1", + "CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC(CC(=O)NCc3ccccc3Cl)CC2)c1C", + "CCCN1CCN(CCCNc2nc(-c3ccc(Cl)cc3)nc3ccccc23)CC1", + "Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1CC[C@H](N)C1", + "CN1CCN(c2ccc(Nc3ncc4cc5n(c4n3)C3(CCCCC3)CNC5=O)nc2)CC1", + "Cc1cc(C)n(-c2ccnc(N3CCC(C(=O)N4CCN(c5ccccn5)CC4)CC3)n2)n1", + "O=C(CCc1nnc2ccc(N3CCC4(CC3)OCCO4)nn12)N1CCN(c2ccccn2)CC1", + "CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C", + "CC(C)(C)CC1=C2C(=NC3=C(C(=O)CC(C)(C)C3)[C@@]2(C)c2ccccc2)NN1", + "CC(C)(C)Cc1[nH]nc2c1[C@@](C)(c1ccccc1)C1=C(CC(C)(C)CC1=O)N2", + "CCN(CC)CC(=O)N1N=C(c2ccc(OC)cc2)CC1c1cccc(OC)c1OC", + "CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CCl)O1", + "CC1C(O)C(O)C2C(C(=O)OCCc3ccc(O)cc3)=COC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C12", + "CCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C", + "CC1(C)C(O)CC[C@@]2(C)C1CC[C@](C)(O)C2COc1ccc2ccc(=O)oc2c1", + "C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)[C@@H](O)[C@H]3O[C@]132", + "CCCOc1nc2ccccc2nc1N1CCCC(C(=O)NC2CCCCC2C)C1", + "CC(C)N1CCC(N2CCCN(c3cccc(C(=O)Nc4ccncc4)n3)CC2)CC1", + "O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(CCCNCCCO)ccc1Cl", + "CC1=CC2C=C(C)C(C)C3C(CC(C)C)NC(=O)C23OC(=O)C=CCC(O)CC1", + "CC1=CC2C=C(C)C(C)C3C(CC(C)C)NC(=O)C23C(=O)C=CC(O)C(O)CC1", + "CC1=C[C@@H]2[C@H]3[C@@H]4O[C@@](C)(CC[C@H]4O)[C@H]3CC(=O)[C@]23C(=O)N[C@@H](CC(C)C)[C@@H]3[C@@H]1C", + "CC1=CC2/C=C(\\C)CCC(O)C(O)/C=C/C(=O)OC23C(=O)NC(CC(C)C)C3C1C", + "CC1=CC2/C=C(\\C)CC[C@@H](O)[C@@H](O)[C@@H]3O[C@@H]3C(=O)[C@]23C(=O)N[C@@H](CC(C)C)[C@@H]3[C@@H]1C", + "CCN1CCN(CCNC(=O)C2CCc3sc(C(=O)N4CCC(C)CC4)cc3C2)CC1", + "c1ccc(CNCc2ccc(CN3CCCNCCNCCCNCC3)cc2)nc1", + "COC1=C(OC)[C@H](O)[C@H](C/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)[C@@H](C)C1=O", + "CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC", + "CCN1CC2(COC)CCC(O)C34C5CC6C(OC)CC(O)(C5C6O)C(C(OC)C23)C14", + "COC[C@@]12CC[C@H](OC)[C@]34C([C@H]([C@H](OC)[C@H]13)[C@]1(O)[C@H]3[C@@H](O)[C@](O)(C[C@H]34)[C@@H](OC)[C@@H]1O)N(C)C2", + "Fc1ccccc1-c1nc2ccn(Cc3ccc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)nn3)cc-2n1", + "O=c1c2ccccc2oc2nc(-c3ccccc3F)n(CCc3ccccc3)c(=O)c12", + "Cc1ccc(-c2n[nH]c3c2C(c2cccc(O)c2)N(c2ccc(C(=O)O)cc2)C3=O)cc1", + "CC(C(=O)c1ccc(Cl)cc1)C1(O)C(=O)N(Cc2ccc3c(c2)OCO3)c2ccccc21", + "CN1C(=O)[C@@H](NC(=O)c2cc3ccccc3[nH]2)N=C(c2ccccc2)c2ccccc21", + "N#Cc1ccc(-c2cnc3ccc(-c4ccc(C(=O)N5CCOCC5)cc4)cn23)cc1", + "Cn1cc(C2C(=O)N=C(c3ccccc3)NN2C(=O)c2ccccc2)c2ccccc21", + "CCOc1ccc(-n2nc3c(=O)[nH]nc(-c4ccccc4)c3c2-c2ccccc2)cc1", + "CN1CC(c2ccc(Cl)cc2)[C@H](C(=O)c2ccccc2)[C@]12C(=O)Nc1ccccc12", + "Cc1sc(C)c(C(=O)NC2(c3ccc(C(=O)O)cc3)CC2)c1Cc1ccc(C(F)(F)F)cc1", + "COc1cc(-c2cn(C3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)c1", + "COc1ccc(OC)c(NC(=O)c2nn(-c3ccc(F)cc3)cc2OCc2ccccc2)c1", + "O=C(NCCc1ccccc1)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O", + "COc1cccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2cc3ccccc3o2)c1", + "CN1CCc2c(sc(NC(=O)c3cc(-c4ccccc4)nc4ccccc34)c2C(N)=O)C1", + "O=S(=O)(N[C@@H]1CCC[C@H](N2c3ccccc3Oc3ccccc32)[C@H]1O)c1ccc(OC(F)(F)F)cc1", + "O=S(=O)(N[C@H]1CCC[C@@H](N2c3ccccc3Oc3ccccc32)[C@@H]1O)c1ccc(OC(F)(F)F)cc1", + "O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2ccccc2)cc1", + "O=C(N1CC(n2nc(-c3cccc(F)c3)ccc2=O)C1)C1(c2ccccc2)CCOCC1", + "CNc1ncc2cc(-c3ccc(-c4cccc(C)n4)cc3Cl)c(=O)n(CC3OCC(N)CO3)c2n1", + "Cc1nc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1cccc(N2CCC(S(C)(=O)=O)CC2)c1", + "Cc1ccc(C(=O)N2CCCn3nc(-c4ccc(F)cc4)cc3C2)cc1N1CCCC1=O", + "CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2/C=N/OC(C)(C)C", + "COc1ccc(OC)c(-c2cc(C(=O)N3CCC4(CC3)OC(=O)c3ccccc34)n(C)n2)c1", + "CCN1C(=O)c2cc(NC(=O)NCc3ccc(OC)c(OC)c3)ccc2Oc2ccccc21", + "CCOC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(NC(=O)c2ccco2)c1", + "CCOc1nc2ccccc2n1Cc1ccc(NC(=O)N2CC(c3cccnc3)C2)cc1", + "CCCC12CN(C(=O)c3ccccc3Cl)CC(C)(CN(C(=O)c3ccccc3Cl)C1)C2=O", + "C[C@@H](OC[C@@]1(c2ccccc2)CC[C@]2(CCC(=O)N2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1", + "O=C(CC1(n2cccc2)CCSCC1)NC(c1ccccc1)c1nc2ccccc2[nH]1", + "Cc1cnc(-c2ccc(OC(F)(F)F)cc2)n1Cc1ccccc1OCCC[C@@H](C)CC(=O)O", + "CC/C(=C(\\c1ccc(O)cc1)c1ccc(OCCNC)cc1)c1ccccc1", + "CC/C(=C(/c1ccc(O)cc1)c1ccc(OCCNC)cc1)c1ccccc1", + "CCCC(NC(=O)/C(C#N)=C/c1nc(Cl)ccc1Cl)c1ccc(OCCN2CCOCC2)cc1", + "CN(CCCNC(=O)c1ccc2nc3c(c(Cl)c2c1)CCCC3)Cc1ccccc1", + "O=C(NC1CC1)C1CCN(Cc2cc3ccccc3n2Cc2cccc(Cl)c2)CC1", + "CN(C)CCn1cc(C(=O)N2CCC3(CC2)OCc2ccccc23)c2ccc(Cl)cc21", + "CCCc1nn2c(c1-c1ccc(OC)c(S(=O)(=O)Nc3ccc(CC)cc3)c1)NC(=O)CCC2=O", + "CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C", + "COc1c(CC(=O)c2cc3c(cc2O)OC(C)(C)C(O)C3)ccc2c1C=CC(C)(C)O2", + "COc1ccc(/C=C/C(=O)C(C)(C)C(=O)/C=C/c2ccc(OC)c(OC)c2)cc1OC", + "COc1cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c(CC=C(C)C)c1OC", + "C=C1C2(C)CC3C4(C)OC(C5OC56C4=CC(=O)OC6(C)C)C3(C)C13C(=O)OC(C)C3(O)C2=O", + "Nc1nn2cc(F)cnc2c1C(=O)Nc1cncc(F)c1N1CCC(C(=O)N2CCN(C3COC3)CC2)CC1", + "CNC(=O)O[C@H]1COc2ccc(N3CCN(C4COC4)CC3)cc2[C@@H]1NC(=O)c1ccc(F)cc1", + "CC(C)OCCCN1CC2=C(C1=O)C(c1ccc(OCc3ccccc3)cc1)NC(=O)N2", + "CCOc1ccc(CC(=O)N2CCCC2c2nc(-c3ccccc3C)no2)cc1OCC", + "COc1ccc(Nc2cc(C(=O)N3CCCC(C)C3)nc3cc(OC)c(OC)cc23)cc1", + "CCOC(=O)CC1=CC(=O)N(CC(=O)NCc2ccc(OC)cc2)c2cc(C)c(C)cc2N1", + "COc1c(CC=C(C)C)c(O)c2c(=O)c3cccc(O)c3n(C)c2c1CC=C(C)C", + "OC(c1cc(C23CC4CC(CC(C4)C2)C3)nc2c(Cl)cc(Cl)cc12)C1CCCCN1", + "CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2=CN1CCCC(=O)O", + "CCCCCc1cc2cc(O)cc(Oc3c(O)cc(O)cc3CCCCC)c2c(=O)o1", + "O=C(NC1CCCCCC1)C1CCCN(C(=O)Cc2cccc3ccccc23)C1", + "COc1ccc(CCC(=O)N2CCCC(C)(C(=O)NCc3ccccc3C)C2)cc1", + "C[C@H]1CN(Cc2ccc(CC(=O)N3CCC(Nc4cccc(F)c4)CC3)cc2)CCN1", + "CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc(OCC3CCOCC3)c(CO)c2)cc1", + "CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2[nH]ncc2c1)c1ccc(F)cc1Cl", + "Cn1cnc(-c2cc3nccc(Oc4ccc(NC(=S)NC(=O)Cc5ccccc5)cc4F)c3s2)c1", + "C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21", + "O=C(CCn1ccc2ccccc21)NC(Cc1ccccc1)c1nc2ccccc2[nH]1", + "Cc1ccccc1-n1c(SCC(=O)Nc2ccccc2)nc2nc3c(cc2c1=O)CCCC3", + "Cc1ccc(CSC2=Nc3ccccc3C3=NC(CC(=O)NCc4cccs4)C(=O)N23)c(C)c1", + "Cc1cc(O)cc(C)c1C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O", + "Cc1cncc(CN2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)c1", + "O=C(O)C[C@H]1CCc2c1[nH]c1ccc(OCc3ccc(C4CCCC4)c(C(F)(F)F)c3)cc21", + "CC(NC(=O)C(Cc1ccccc1)Cc1ccccc1)c1ccc2c(c1)CC(=O)N2", + "COC(=O)[C@H](Cc1c[nH]c2ccccc12)N(Cc1ccccc1)Cc1ccccc1", + "COc1ccc(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O)(C(=O)O)C[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)cc1O", + "COc1cc(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)ccc1O", + "Cc1ccc(C(=O)c2cn(CC3CCCCC3)c3cc4c(cc3c2=O)OCCO4)cc1", + "CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1cc2ccccc2[nH]c1=O", + "CC(=O)N1CCN(c2ccc(OC[C@@H]3CO[C@@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1", + "CC(=O)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1", + "COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2CC(F)(F)F", + "O=C(OCc1ccccc1)[C@H]1CN(Cc2ccccc2)CCN1Cc1ccccc1", + "COc1ccc(C(=O)CC(c2ccccc2)N2CCN(c3ccccc3)CC2)cc1", + "O=C(CC(c1ccccc1)c1ccccc1)NCCS(=O)(=O)N1CCc2ccccc2C1", + "CC(=O)N1CCC2(CC1)CC(=O)c1ccc(OCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)cc1O2", + "CCOC(=O)Nc1cc(NCCN(C)C)c2nc(-c3ccccc3)c(-c3ccccc3)nc2n1", + "O=C(CCCCCNC(=O)c1cnccn1)NC(Cc1ccccc1)c1nc2ccccc2[nH]1", + "O=c1cc(-c2ccccc2)oc2c(C3OCC(O)C(O)C3O)c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12", + "O=c1cc(-c2ccccc2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c12", + "O=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@H](CO[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12", + "O=c1cc(-c2ccccc2)oc2c([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12", + "O=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@H](CO[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12", + "O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12", + "O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c12", + "O=C1c2ccccc2C(=O)c2c1cc(O[C@@H]1O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]1O)c(CO)c2O", + "O=c1cc(-c2ccc(O)cc2)oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c12", + "O=c1cc(-c2ccc(O)cc2)oc2c(C3OC(CO)C(O)C(O)C3O)c(O)c(C3OCC(O)C(O)C3O)c(O)c12", + "O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12", + "O=c1cc(-c2ccc(O)cc2)oc2cc(OC3OC(CO)C(O)C(O)C3OC3OCC(O)(CO)C3O)cc(O)c12", + "O=c1c(-c2ccc(O)cc2)coc2c(C3OC(CO)C(O)C(OC4OCC(O)C(O)C4O)C3O)c(O)cc(O)c12", + "CC1OC(Oc2cc(O)c3c(=O)c(OC4OCC(O)C(O)C4O)c(-c4ccc(O)cc4)oc3c2)C(O)C(O)C1O", + "C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O", + "O=c1cc(-c2ccc(O)cc2)oc2c(C3OCC(O)C(O)C3O)c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12", + "O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12", + "O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c(O)c12", + "O=c1cc(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)cc(O)c12", + "O=C(NC(CN1CCCC1=O)c1ccccc1)C1CCCN(C(=O)Cc2ccc(F)cc2)C1", + "NCc1ccc(-c2cc3c(c(S(=O)(=O)Nc4ccsc4C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)c2)OCC3)cc1", + "CC(C)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4cncn4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1", + "O=C(Cc1csc(Cc2ccc(F)cc2)n1)NCCCCN1CCN(c2ccccc2)CC1", + "NC(=O)CN1CCCN(C(=O)C2CCC(=O)N(Cc3ccccc3)C2c2ccccc2)CC1", + "CC(NC(=O)N1CC(c2ccccc2)C2COCCC21)c1ccc(NC(=O)NC2CC2)cc1", + "COc1ccc(/C=N/NC(=O)COc2ccc(C(C)(C)C)cc2)cc1Cn1nc(C)cc1C", + "Cc1cccc(N2CCN(C(=O)C3CC(=O)N(c4cccc(NC(=O)C(C)C)c4)C3)CC2)c1", + "CC(C)N(CCCCOCC(=O)NS(C)(=O)=O)c1cnc(-c2ccccc2)c(-c2ccccc2)n1", + "C=CC(=O)N1CCC[C@@H](n2nc(C(=O)Nc3ccc(CC(=O)N(C)C)c(C)c3C)c3c(N)ncnc32)C1", + "COc1ccc(C(=O)NCC2(C)CC(NC(=O)c3ccc(OC)cc3)CC(C)(C)C2)cc1", + "Cc1ccc(C)c(OCC(=O)NC2CCCCC2NC(=O)COc2cc(C)ccc2C)c1", + "COc1ccc(CCN(C)CCCN2CCc3cc(OC)c(OC)cc3CC2=O)cc1OC", + "COc1cc(OC)c2c(C)c(CC(=O)NCC3(N4CCN(C)CC4)CCCCC3)c(=O)oc2c1", + "CCCNc1cc(N2CCC(CCC(=O)NCCN3CCc4ccccc4C3)CC2)ncn1", + "C/C(=C\\CO)CC/C=C(\\C)C(=O)O[C@H]1[C@H](OC2OC=C(C(=O)O)C3CCC(C)(O)C23)O[C@H](CO)[C@@H](O)[C@@H]1O", + "CC(C)OC(=O)CCC/C=C\\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O", + "C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C", + "C[C@H](CCC(=O)NCC(=O)O)C1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1[C@H](O)[C@@H]3O", + "CCOc1ccc2c(-c3cccc(F)c3)nn(CC(=O)N(C)c3ccc4nc(C)oc4c3)c(=O)c2c1", + "COc1ccc(Oc2cc(NCCC(F)(F)F)c3ncc(-c4ccc(C(=O)NC5CC5)c(C)c4)n3n2)c(F)c1F", + "COc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)NCCC(c1ccccc1)c1ccccc1", + "Cc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1", + "Cc1cccc(CSc2nc3ccccc3c(=O)n2Cc2ccc(C(=O)NC3CC3)cc2)c1", + "COc1ccc(NC(C)=O)cc1NC(=O)c1cn(Cc2ccccc2)nc1OCc1ccccc1", + "CCOCc1cc(OC)c(-c2ccc(C[C@H](NC(=O)c3c(F)cccc3F)C(=O)O)cc2)c(OC)c1", + "CC(C)Oc1ccc(-n2cnc3cc(/C=C\\c4ccc(C(C)(C)O)cc4)ccc32)cc1", + "CC(C)Oc1ccc(-n2cnc3cc(/C=C/c4ccc(C(C)(C)O)cc4)ccc32)cc1", + "CN(C)Cc1cccc(N=C(c2ccccc2)c2c(O)[nH]c3cc(C(=O)N(C)C)ccc23)c1", + "C=CC(C)(C)c1[nH]c2ccccc2c1C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O", + "O=C(NCCc1ccccc1)N1CCN(Cc2nc3cc(-c4ccccc4)ccc3o2)CC1", + "CC(C)OC(=O)COc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2cccnc2)c1", + "COc1cc2c(oc(=O)c3cc(C)cc(OC)c32)c2c(C3OC(C)C(O)C(C)(O)C3O)ccc(O)c12", + "C[C@]12C=CC(=O)N[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)Nc3cc(C(F)(F)F)ccc3C(F)(F)F)CC[C@@H]12", + "CC1(C)CCC(C)(C)c2cc(Cn3cccn3)c(/C=C/c3ccc(C(=O)O)cc3)cc21", + "CN(C(=O)C(c1ccccc1)c1ccccc1)[C@H](CN1CC[C@H](O)C1)c1ccccc1", + "O=C(c1cc(C2CCOCC2)ncn1)N1CCN(C(c2ccccc2)c2ccccc2)CC1", + "C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O", + "C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc4c3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O", + "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2c2c(O)cc3oc(-c4ccc(O)cc4)cc(=O)c3c2O)[C@H](O)[C@H](O)[C@H]1O", + "C[C@@H]1O[C@@H](c2c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)[C@H](O)[C@H](O)[C@H]1O", + "O=c1cc(-c2ccccc2)oc2c(C3OC(CO)C(O)C(O)C3O)c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12", + "COc1cc(O)c2c(=O)c(O[C@@H]3O[C@@H](CO)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(-c3ccc(O)cc3)oc2c1", + "CC1OC(Oc2ccc(-c3cc(=O)c4c(O)cc(OC5OC(CO)C(O)C(O)C5O)cc4o3)cc2)C(O)C(O)C1O", + "COc1c(CO)c(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc2c1C(=O)c1ccccc1C2=O", + "CC1OC(Oc2cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc3c2C2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O", + "COc1cc2c(=O)c(-c3ccc(O)cc3)coc2cc1O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O", + "COc1cc(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1", + "O=c1c(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)coc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12", + "O=c1cc(-c2ccccc2)oc2cc(O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12", + "C[C@@H]1O[C@@H](c2c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3oc(-c4ccc(O)cc4)cc(=O)c3c2O)[C@H](O)[C@H](O)[C@H]1O", + "CCCCc1nc(C)c(CC(=S)N(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1", + "COc1ccccc1N1CCN(c2cc(SCC(=O)NC(C)CCc3ccccc3)ncn2)CC1", + "O=C(CN1CCCCCC1)Nc1cccc(NC(=O)C2CCN(c3nc4ccccc4o3)CC2)c1", + "CNCCOc1ccccc1C(C)(C)Nc1nccn(-c2cc(C(=O)NC3CC3)ccc2C)c1=O", + "CC(C)c1ccc2c(c1)c(SC(C)(C)C)c(CC(C)(C)C(=O)O)n2Cc1ccc(Cl)cc1", + "COc1cc(C(=O)NC2CCN(C)CC2)c(F)cc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2C", + "CC(C)CN1C(=O)c2ccccc2C(C(=O)NCCc2ccccc2)C12CCCCC2", + "COC(=O)c1cc(CN2CCN(C(=N)N)CC2)cc(C(=O)N2CCN(C(=O)c3ccc(C(=N)N)cc3)CC2)c1", + "O=C(CCc1ccccc1)c1c(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O", + "O=C(NCCCN1CCC2(CC1)OCc1ccccc12)[C@H]1CCCN1Cc1ccccc1", + "CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1", + "CO[C@H]1/C=C/CC/C=C/C(=O)O[C@H]([C@H](C)C(=O)CCCC2CC(=O)NC(=O)C2)C(C)=C[C@@H](C)[C@@H]1O", + "CCCNc1cc(N2CCC(CCC(=O)NC3CCN(Cc4ccccc4)CC3)CC2)ncn1", + "CC1=C2C[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]2CC[C@]12O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C", + "C[C@H]1CC[C@@H]2N(C1)C[C@@H]1[C@H]([C@@H](O)[C@H](O)[C@]3(O)[C@H]1C[C@@]14OC5(O)[C@@H](C[C@@H](O)[C@@H]31)[C@]4(C)CC[C@@H]5O)[C@]2(C)O", + "COc1cc2c(NC3CCN(C)CC3)nc(N3CCCN(C)CC3)nc2cc1OCCOCCN(C)C", + "O=C(COc1ccc2c(-c3ccccc3)cc(=O)oc2c1)NC(Cc1c[nH]c2ccccc12)C(=O)O", + "O=C(O)c1ccc(CSc2nc(-c3ccccc3)cc(N3CCN(c4ccccc4Cl)CC3)n2)cc1", + "Cc1c(Cc2ccccc2)c(=O)oc2cc(OCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)ccc12", + "COC(=O)[C@H](Cc1ccccc1)NC(=O)C(C)Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1", + "Cc1ccc(-c2ncn(-c3ccc(Nc4nccc(-c5cccc(N6CCOCC6)c5)n4)cc3)n2)cn1", + "COc1cc2c(cc1OC)CN(C(=O)/C=C/c1c(-c3ccccc3)n(C)c3ncccc13)CC2", + "CCOc1ccc(N2C(=O)C3C(c4ccccc4)N4CCCN4C3(c3ccccc3)C2=O)cc1", + "CC(c1ccc(-c2cnc3c(-c4ccc(S(N)(=O)=O)c5ccccc45)cnn3c2)cc1)N1CCCC1", + "O=C(COCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)Nc1ccc(Cl)cc1C(=O)O", + "N[C@@H]1c2cccnc2[C@H](OC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)CC[C@H]1c1cccc(F)c1F", + "COC(=O)c1[nH]c(C)c(C(O)=C2C(=O)C(=O)N(Cc3cccnc3)C2c2ccc(C(C)C)cc2)c1C", + "O=C(c1ccc(Nc2nccc(-c3cc4ccccc4s3)n2)cc1)N1CCC(N2CCCC2)CC1", + "Cc1ccc(NC(=O)c2ccc(CN3CCNCC3)cc2)cc1Nc1nccc(-c2cccnc2)n1", + "CCN=c1cc2oc3cc(NCC)c(C)cc3c(-c3ccccc3C(=O)OCC)c-2cc1C", + "Cc1c(N2CCN(C)[C@@H](C)C2)ccc2c3c(c(=O)oc12)CN(C(=O)c1ccc(NS(C)(=O)=O)c(OC(F)(F)F)c1)CC3", + "COC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1", + "Oc1ccc2c(c1)CC[C@H](c1ccccc1)[C@@H]2c1ccc(OCCN2CCCC2)cc1", + "COc1ccc(C2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1O", + "CN(C(=O)/C=C/c1ccoc1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5", + "COc1ccc(CCc2nc3cc(-c4c(C)noc4C)ccc3n2C[C@H](C)N2CCOCC2)cc1Cl", + "COc1cc(N2CCC(O)CC2)ccc1Nc1cc(Nc2ccccc2S(=O)(=O)C(C)C)c2cc[nH]c2n1", + "C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C", + "C[C@H]1CC=C[C@H]2[C@@H]3O[C@]3(C)[C@@H](C)[C@H]3[C@H](Cc4ccccc4)NC(=O)[C@]32OC(=O)OC=C[C@@](C)(O)C1=O", + "Cc1ccc(-c2cc3c4nnc(CCC(=O)N5CCN(C6CCCCC6)CC5)n4ccn3n2)cc1C", + "CCc1cccc(CC)c1NC(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2C1", + "CC1(C)C(C(=O)Nc2ccc(S(=O)(=O)c3ccc(NC(=O)C4C(C)(C)C4(C)C)cc3)cc2)C1(C)C", + "CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2cc(O)c(OC)cc21", + "CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC(C(C)C(=O)N3CCN(c4ccccc4)CC3)CC2)c1C", + "COc1ccc(CCN(C)CCCC(C#N)(c2cc(OC)c(OC)c(OC)c2)C(C)C)cc1OC", + "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)[C@@H](N)CC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", + "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)[C@H](N)CC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C", + "C=C[C@]1(C)C[C@@H](OC(=O)CSCCN(CC)CC)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O", + "O=C(O)CCc1cc(C(=O)c2ccc(OC3CCCC3)cc2O)ccc1OCc1ccc2c(=O)[nH]oc2c1", + "Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1ccc2nc(NCCN3CCOCC3)ncc2c1", + "COc1cccc(N2CCN(C3=Nc4c(F)cccc4[C@H](CC(=O)O)N3c3cc(C(F)(F)F)ccc3OC)CC2)c1", + "CN(CC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)NO)cc1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F", + "CCOc1ccc2c(c1)c(=O)c(C(=O)c1ccc(CC)cc1)cn2CC(=O)Nc1ccccc1OC", + "COc1ccc(C2C(C(=O)NCCc3c[nH]c4ccccc34)c3ccccc3C(=O)N2C)cc1OC", + "C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)c2c(O)cc(O)cc2-c2cccc(O)c2)OC=C2C(=O)OCC[C@H]21", + "CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(Oc4ncnc5[nH]c(C)cc45)c3)cc2C(F)(F)F)CC1", + "CCn1nnc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccc(C(=O)N5CCN(C)CC5)cc4)cc3)nc21", + "COCCN1CCN(Cc2ccc(-c3n[nH]c4c3C(=O)c3c(NC(=O)NN5CCOCC5)cccc3-4)cc2)CC1", + "C=CCN(/C=C1/C(=O)O[C@H](COC)[C@@]2(C)C1=C(O)C(=O)C1=C2[C@H](OC(C)=O)C[C@]2(C)C(=O)CC[C@@H]12)CC=C", + "CCCOc1ccc(CCc2nc3cc(-c4c(C)noc4C)ccc3n2CCN2CCOCC2)cc1", + "CC1CCCN(CCCNC(=O)c2cccc(CN3C(=O)C4CCCN4C(=O)c4ccccc43)c2)C1", + "C[C@@]1(C(=O)O)CC[C@]2(C)CC[C@]3(C)C4=CC(=O)c5c(cc(O)c(O)c5C=O)[C@]4(C)CC[C@@]3(C)[C@@H]2C1", + "CC(=O)O[C@@H]1CC2C(/C=C(\\C)C(=O)[C@@]3(O)C[C@@H](C)[C@H](OC(=O)c4ccccc4)C3/C=C/1C)C2(C)C", + "CN(C)c1cc(NC(=O)CNC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O", + "C=C(C(=O)OC)[C@]12O[C@@](C)(CC[C@@]3(O)/C(=C\\C)C(=O)O[C@]3(C)C[C@@H]1OC(=O)C(CO)CN1CCCC1C(=O)O)CC2=O", + "COc1cc2c(c(O)c1OC/C=C(\\C)CC/C=C(/C)CCC=C(C)C)CN(C(CCC(=O)O)C(=O)O)C2=O", + "C/C=C/C=C/C=C/C(=O)O[C@@H]1[C@@H](OC)C2=C(C(=O)N(C(CCC(=O)O)C(=O)O)C2)[C@@]2(C)CCCC(C)(C)[C@H]12", + "COc1cc2c(NCC3CCN(C)CC3)cc(-c3ccc(C)o3)nc2cc1OCCCN1CCCC1", + "C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC1CCCC1", + "O=C1CC(c2ccc(O)c(-c3c(O)cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc34)c2)Oc2cc(O)cc(O)c21", + "O=C1c2c(O)cc(O)cc2O[C@@H](c2ccc(O)cc2)[C@@H]1c1c(O)cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc12", + "C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1", + "C[C@H]1CN(c2cccc(OCc3ccc(Cl)cc3F)n2)CCN1Cc1nc2ccc(C(=O)O)cc2n1C[C@@H]1CCO1", + "Fc1ccc(-n2cc(CCCCN3CCC4(CC3)OCc3ccccc34)c3ccccc32)cc1", + "COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1C=C[C@]21C=C([C@H](C)OC(=O)/C=C/c2ccc(O)cc2)C(=O)O1", + "Cc1nnn(C)c1-c1cnc2c3ccc(C(C)(C)O)cc3n([C@H](c3ccccc3)C3CCOCC3)c2c1", + "COC(OC)C1CCN(c2ccc([C@@H]3c4ccc(O)cc4CC[C@@H]3c3ccccc3)cc2)CC1", + "CCOC(=O)c1cccc(NC(=O)CCCCCCCSc2nnc(Cc3nn(C)c(=O)c4ccccc34)n2C)c1", + "CNc1nccc(CN(C2CCC(N)CC2)S(=O)(=O)c2ccc(S(=O)(=O)N(Cc3ccc(Cl)cc3)C3CCCC3)cc2)n1", + "CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(N)c1", + "C[C@H](CC(=O)C[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O", + "CC(C)(O)C(O)CCC(CO)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(O)C(O)C(C)(C)C1CC3", + "COc1ccc(C2Nc3ccccc3C(=O)N2Cc2ccco2)cc1COc1c(C)cc(NC(C)=O)cc1C", + "COCCCc1sc(-c2ccccc2)nc1C(=O)Nc1ccccc1-c1nc2cc(CN3CCCC3)cnc2s1", + "CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N[C@@]2(C)CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)nc1", + "COc1ccc(CCN(C)CCCOc2ccc(S(=O)(=O)c3c(C(C)C)cn4ccccc34)cc2)cc1OC", + "CN(CCCCCCNc1ccnc2cc(Cl)ccc12)CCCCCCNc1ccnc2cc(Cl)ccc12", + "CCCCc1oc2ccc(NS(C)(=O)=O)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1", + "CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)C(CCCCCC(=O)C2CO2)NC(=O)[C@@H]2CCCCN2C1=O", + "CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)CN)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)O", + "COc1ccc(C2Oc3cc(O)cc(O)c3C(=O)C2C2C(=O)c3c(O)cc(O)cc3OC2c2ccc(OC)cc2)cc1", + "COc1ccc([C@H]2Oc3cc(O)cc(O)c3C(=O)[C@H]2[C@@H]2C(=O)c3c(O)cc(O)cc3O[C@@H]2c2ccc(OC)cc2)cc1", + "CNc1nc(NC2CCN(Cc3ccc4c(cc(C#N)n4CC45CC(NC=O)(C4)C5)c3C)CC2)c2cc(CC(F)(F)F)sc2n1", + "CC(=O)N[C@H]1[C@@H](OC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O", + "C/C=C/C=C/C(=O)N1CC[C@]23c4ccccc4N[C@H]4N(C)c5cccc6c5[C@]42CCN([C@H]6C2OC2(C)C)[C@H]13", + "C=CC(C)(C)C12CC3C(=O)N4C(CC5(C(C)(C)C=C)c6ccccc6NC45)C(=O)N3C1Nc1ccccc12", + "COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O[C@@H]2CCCCO2)[C@H](C)O1", + "CC(C)CCN(CCC(C)C)C(=O)c1ccc2nc(-c3ccc(C#N)cc3)c(CCCN3CCCC3)n2c1", + "COc1cc(C[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Cc2ccc(O)c(OC)c2)ccc1O", + "CCN(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CCN(CC3CCC(NS(=O)(=O)CC)CC3)CC2)C1)C(C)C", + "CC(C)N(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CCN(CC3CCC(NS(C)(=O)=O)CC3)CC2)C1)C(C)C", + "CCOC(=O)N1CCN(C(=O)[C@H](Cc2cccc(/C(N)=N/O)c2)NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)CC1", + "CC(=O)OC1CC2C3(C)CCC(OC(=O)CC(=O)O)C(C)(C)C3CCC2(C)C2(C)CCC(C3(C)CCC(=O)O3)C12", + "C=C(C)[C@]12C[C@@H](C)[C@@]34OC(CCCCCCCCCCC)(O[C@@H]1C3C1O[C@]1(CO)[C@@H](O)[C@]1(O)C(=O)C(C)=CC41)O2", + "CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)[C@@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C", + "C=C1CC[C@@H]2[C@@](C)(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)CC[C@@]2(C)[C@@H]1CC/C(C)=C/CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O", + "O=c1[nH]ccc2nc(-c3ccc(CN4CCC(c5nc(-c6ccccn6)n[nH]5)CC4)cc3)c(-c3ccccc3)cc12", + "COc1cc(C(=O)N2CCC3(CC2)CC(=O)c2cc(-c4cncc(C(=O)O)c4)ccc2O3)cc2c1c(C)cn2C1CC1", + "CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1", + "CC(C)=CCc1c2c(c(O)c3c1O[C@]14C(=C[C@@H]5C[C@H]1C(C)(C)O[C@@]4(C/C=C(/C)C(=O)O)C5=O)C3=O)C=CC(C)(C)O2", + "CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21", + "COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](OC(C)=O)[C@H]5OC(C)=O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1", + "C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)C(O)[C@@H](O)C2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O", + "C[C@@H]1O[C@@H](OC2C(Oc3c(-c4ccc(O)cc4)oc4cc(OC5OC(CO)C(O)C(O)C5O)cc(O)c4c3=O)OC(CO)C(O)C2O)[C@H](O)[C@H](O)[C@H]1O", + "C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O", + "C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O", + "C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O", + "COc1cc(O)c2c(=O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)c(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)oc2c1", + "C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O", + "O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1)[C@H]1Cc2ccccc2CN1", + "NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](N)Cc1ccc(F)cc1", + "CCCC(=O)OC[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C)cc21)OC(=O)CCC", + "CCNC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2", + "C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C", + "CC(C)[C@H]1C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N1C", + "C=Cc1c(C)c2cc3nc(c(CC(=O)O)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4C(=O)O)[C@@H](CCC(=O)O)[C@@H]3C", + "Cc1cccc(COc2ccccc2CN(CC[C@H](N)C(=O)O)Cc2ccccc2OCc2cccc(C)c2)c1", + "COC(=O)C[C@H]1C(C)(C)[C@H](OC(=O)c2ccccc2)C2CC3=C4CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CCC3[C@@]1(C)C2=O", + "COc1cc(OC)c2c(=O)c(OCCCCN3CCN(C(=O)c4ccncc4)CC3)c(-c3cc(OC)c(OC)c(OC)c3)oc2c1", + "CC(=O)OCOC(=O)CN(CC(=O)OCOC(C)=O)c1ccccc1OCCOc1ccccc1N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O", + "CC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1[C@@H](C)[C@H](C)C(=O)O[C@@H]([C@H](O)[C@@H]2OC(C)=O)[C@]4(C)O", + "CC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)[C@@H]3[C@@H](O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1[C@@H](C)[C@H](C)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@]4(C)O", + "CC1(C)CC[C@]2(C(=O)n3ccnc3)CC[C@]3(C)[C@H](C(=O)C=C4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1", + "CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1", + "COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(C)=O)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\\C)C2", + "CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1", + "CCc1cccc(CC)c1NC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC(F)(F)F)nc1-2", + "COc1cc(/C=C/C(=O)OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3OC(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O", + "C[C@@H]1O[C@@H](O[C@H]2[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](OC(=O)/C=C/c3ccc(O)c(O)c3)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O", + "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O", + "C=CC(=O)Nc1ccc2[nH]c(=O)n(C3CCN(Cc4ccc(-c5nc6cc[nH]c(=O)c6cc5-c5ccccc5)cc4)CC3)c2c1", + "C#CC(F)(F)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(-c4c(C)cc(C)cc4C)cc3)C[C@@]21C", + "COc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)Oc3cc(C)c(C(=O)NC(C)C(=O)O)c(O)c3)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(C)=O)c2)c(O)c1", + "CC(C)(/C=C(\\C#N)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3F)c3c(N)ncnc32)C1)N1CCN(C2COC2)CC1", + "CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O)CC1", + "CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1", + "CCCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NC1CC1", + "COc1cc2c(cc1OC)[C@@H](Cc1ccc(O)c(Oc3cc4c(cc3OC)CCN(C)[C@@H]4Cc3ccc(O)cc3)c1)N(C)CC2", + "COc1cc2c(cc1O)[C@@H](Cc1ccc(O)c(Oc3ccc(C[C@@H]4c5cc(OC)c(OC)cc5CCN4C)cc3)c1)N(C)CC2", + "COc1ccc(C[C@@H]2c3cc(Oc4cc(C[C@@H]5c6cc(O)c(OC)cc6CCN5C)ccc4O)c(OC)cc3CCN2C)cc1", + "C[C@H]1CN(C2COC2)CCN1c1ccc(Nc2cc(-c3ccnc(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)c3CO)cn(C)c2=O)nc1", + "C/C=C(\\C)C(=O)OC1CC2C(C)(C)OC(=O)CC(OC(C)=O)C2(C)C2CC(OC(=O)C(C)C)C3(C)C(c4ccoc4)CC4OC43C12C", + "C=C(C)C(O)CCC(C)(O)C1CCC2(C)C1C(OC1OC(COC(C)=O)C(O)C1O)CC1C(C)(CCC(=O)O)C(C(=C)C)CCC12C", + "CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O", + "CC(C)=CCC[C@]1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1)O[C@]12C(=C[C@@H]4C[C@H]1C(C)(C)O[C@@]2(C/C=C(/C)C(=O)O)C4=O)C3=O", + "CC(C)=CCC[C@]1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1)O[C@@]12C(=C[C@H]4C[C@@H]1C(C)(C)O[C@]2(C/C=C(/C)C(=O)O)C4=O)C3=O", + "C=C(C)C1CCC2(C)CC1c1c(O)c3c(c(CC=C(C)C)c1O2)OC12C(=CC4CC1C(C)(C)OC2(CC=C(C)C(=O)O)C4=O)C3=O", + "NCCCC[C@H](NC(=O)[C@@H](Cc1cc(Br)c(O)c(Br)c1)NC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1)C(=O)N1CCN(c2ccncc2)CC1", + "CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)c6ccccc6C(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1", + "CC(=O)NC1C(OC2OC(CC(O)C3OC(n4ccc(=O)[nH]c4=O)C(O)C3O)C(O)C(O)C2NC(=O)/C=C/CCCCCCCCCC(C)C)OC(CO)C(O)C1O", + "C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC3CCC4(C)C5CCC(C)(C(CO)OC6OC(CO)C(O)C(O)C6O)CC5=CCC4C3(C)C)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O", + "Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)[C@H](C)CN(c2cn(C)c4ccc(C(=O)O)cc24)C3=O)cc(C)c1Cl", + "CCC(C)C1NC(=O)C2CCCN2C(=O)C(C(C)C)NC(=O)c2ccccc2NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(C)NC(=O)C(C(C)O)NC1=O", + "C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC(=O)[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@]1(O)[C@@H]2C", + "CC1CCC2(NC1)OC1C(O)C3C4CCC5CC(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CCC5(C)C4CCC3(C)C1C2C", + "N[C@@H](CS)C(=O)O", + "CC1OC(OC2C(C)OC(c3c(O)cc(OC4OC(CO)C(O)C4O)c(C(=O)CCc4ccc(O)cc4)c3O)C(O)C2O)C(O)C(OC(=O)/C=C/c2ccc(O)cc2)C1O", + "CCC(O)CC1CCC(C(C)C(=O)OC(C)CC2CCC(C(C)C(=O)OC(C)CC3CCC(C(C)C(=O)OC(C)CC4CCC(C(C)C(=O)O)O4)O3)O2)O1", + "C[C@H](CCC(=O)O)C[C@H](C)C[C@H](C)C(=O)/C=C(\\O)[C@H](C)C[C@H](C)C/C=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)C[C@@H]1CC[C@@](C)([C@H]2CC[C@@](C)([C@@H](C)O)O2)O1", + "C[C@H](NC(=O)CN)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O", + "C[C@]1(C(=O)O)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1", + "CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1", + "C[C@H](CC[C@@H](O)C(C)(C)O)C1CC[C@@]2(C)C3CC=C4C(CC[C@H](OC5O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C", + "C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3C[C@]4(C)[C@H](C[C@@H](O)[C@@H]5[C@@H]([C@]6(C)CC[C@H](C(C)(C)O)O6)CC[C@]54C)[C@@]4(C)CC[C@H](O)C(C)(C)[C@H]34)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O", + "C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C", + "CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)CC1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C", + "CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)CC1[C@@]3(C)CC[C@H](O)C(C)(C)C3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C", + "CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)C[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C", + "C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C", + "C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C", + "O=C(Oc1cc([C@H]2Oc3cc(O)cc(O)c3C[C@H]2O)cc2c([C@H]3Oc4cc(O)cc(O)c4C[C@H]3O)cc(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2c1=O)c1cc(O)c(O)c(O)c1", + "O=C(OC1Cc2c(O)cc(O)cc2OC1c1cc(=O)c(O)c2c(O)c(O)cc(C3Oc4cc(O)cc(O)c4CC3OC(=O)c3cc(O)c(O)c(O)c3)c2c1)c1cc(O)c(O)c(O)c1", + "CC1(C)C(/C=C/C=C/C=C/C=C2\\N(CCCCS(=O)(=O)O)c3ccc4ccccc4c3C2(C)C)=[N+](CCCCS(=O)(=O)[O-])c2ccc3ccccc3c21", + "CC(=O)O[C@@H]1[C@@H](O)[C@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]([C@@]6(C)CC[C@@H](C(C)(C)O)O6)[C@@H](O)C[C@@]3(C)[C@@H]5C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]4C2(C)C)OC[C@H]1O", + "CC(=O)O[C@H]1[C@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]([C@@]6(C)CC[C@@H](C(C)(C)O)O6)[C@@H](O)C[C@@]3(C)[C@@H]5C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]4C2(C)C)OC[C@@H](O)[C@@H]1O", + "C=CC[C@@H]1/C=C(\\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC", + "CC(C)=CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CO", + "CC(C)=C(C)CC(OC1OC(CO)C(O)C(O)C1O)C(C)C1CCC2C3CC=C4CC(OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(O)C5O)CC(O)C4(C)C3CCC12C", + "CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\\C=C\\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C", + "CC(C)=C[C@H]1C[C@](C)(O)[C@@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](CO)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1", + "CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1", + "CC(C)=C[C@@H]1CO[C@]23C[C@]4(CO2)[C@H](CC[C@@H]2[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](CO)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]24C)[C@H]3[C@@]1(C)O", + "Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCCCCCCCNC(=O)C[C@@H]1N=C(c3ccc(Cl)cc3)c3c(sc(C)c3C)-n3c(C)nnc31)c1nnc(C)n1-2", + "CC(/C=C/C=C(\\C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)=C\\C=C\\C=C(C)\\C=C\\C=C(/C)C(=O)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1OC(=O)/C=C/c1ccc(O)c(O)c1", + "CC1OC(OC2CCC3(C)C(CCC4(C)C3C=CC35OCC6(CCC(C)(C)CC63)CCC45C)C2(C)CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1OC1OC(CO)C(O)C(O)C1O", + "C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3CC[C@]4(C)[C@H]5C=C[C@]67OC[C@@]8(CCC(C)(C)C[C@H]86)[C@@H](O)C[C@@]7(C)[C@]5(C)CC[C@H]4C3(C)C)O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O", + "C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3CC[C@]4(C)[C@H]5CC=C6[C@@H]7CC(C)(C)CC[C@]7(CO)[C@@H](O)C[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O", + "C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(CO)[C@@H](O)C[C@]45C)[C@]3(C)CO)O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O", + "CCC(C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@@H](OC)[C@H](NC)[C@@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2", + "CC(=O)OCC1OC(O[C@H]2CC[C@@]3(C)C(CC[C@]4(C)C3CC=C3[C@@H]5CC(C)(C)CC[C@]5(C(=O)O)CC[C@]34C)[C@]2(C)CO)C(O)C(O)C1OC1OC(C)C(O)C(OC2OCC(O)C(O)C2O)C1O", + "C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]2CC[C@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3", + "C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(=CC[C@@H]6C5CC[C@]5(C)[C@@H]7[C@H](C[C@@H]65)O[C@]5(CC[C@@](C)(CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)O5)[C@H]7C)C4)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O", + "CC1OC(OC2C(O)C(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(COC7OC(CO)C(O)C(O)C7O)CC(O)C6(C)CCC45C)C3(C)C)OC(C(=O)O)C2O)C(O)C(O)C1OC1OCC(O)C(O)C1O", + "CC(C)=CC1C[C@](C)(O)[C@@H]2[C@H]3CCC4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1", + "C[C@@H]1O[C@@H](O[C@@H]2CO[C@@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O", + "C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O)[C@@](C)(CO)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O", + "C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O)[C@@](C)(CO)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O", + "C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O", + "C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H]1O", + "C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(CO)[C@@H]6CC[C@@]5(C)[C@]3(C)CC4)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O", + "C[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H]5CC[C@]43C)[C@H]2O)CO1", + "C/C=C(\\C)C(=O)OCC1OC(OC2OC(COC(=O)/C(C)=C/C)C(OC3OC(CO)C(OC(=O)/C(C)=C/C)C(OC(=O)/C(C)=C/C)C3O)C(O)C2O)C(O)C(O)C1OC1OC(CO)C(OC(=O)/C(C)=C/C)C(OC(=O)/C(C)=C/C)C1O", + "C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)C45CCC6(C)C(=CCC7C8(C)CC(O)C(O)C(C)(C(=O)O)C8CCC76C)C4CC(C)(C)CC5O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O", + "CC(=O)O[C@H]1CC(C)(C)CC2[C@]13CO[C@@]21CCC2[C@@]4(C)CC[C@H](O[C@@H]5OC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@](C)(CO)C4CC[C@@]2(C)[C@]1(C)C[C@H]3O", + "CCCCCOc1ccc(-c2cc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)C5[C@@H](O)[C@@H](C)CN5C(=O)C([C@H](O)CC(N)=O)NC(=O)C([C@H](O)[C@@H](O)c5ccc(O)c(OS(=O)(=O)O)c5)NC(=O)C5C[C@@H](O)CN5C(=O)C([C@@H](C)O)NC4=O)cc3)no2)cc1", + "CC1(C)CC[C@]23CO[C@@]4(CCC5[C@@]6(C)CC[C@H](O[C@@H]7OC[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@@](C)(CO)C6CC[C@@]5(C)[C@]4(C)C[C@H]2OC2OCC(O)C(O)C2O)C3C1", + "CC(C)[C@H](N)C(=O)O", + "OB(O)c1ccc(Br)nc1", + "Cc1ncc(C(=O)O)[nH]1", + "O=C(O)Cn1cccn1", + "Cc1[nH]ncc1C(=O)O", + "O=C(O)Cn1ccnc1", + "Cn1cncc1C(=O)O", + "Cn1cnc(C(=O)O)c1", + "Cc1cc(C(=O)O)n[nH]1", + "Cn1nccc1C(=O)O", + "O=C(O)Cc1cnc[nH]1", + "COc1nccc(N)n1", + "Cc1cnc(=O)[nH]c1N", + "NC(N)=N[C@@H](CC(=O)O)C(=O)O", + "CC(C)C[C@H]1C(=O)O[C@H](Cc2ccc(N3CCOCC3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](Cc2ccc(N3CCOCC3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N1C", + "CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1", + "CC(C(=O)O)N1CCNC1=O", + "O=C(O)CN1CCCNC1=O", + "NC(=O)CN1CC(O)CC1=O", + "Cn1cnc(CCN)c1", + "Cn1cncc1CCN", + "O=S(=O)(O)CCN1CCOCC1", + "CC(=O)NCCCCN", + "NCCCC[C@H](N)C(=O)O", + "NCCCCC(N)C(=O)O", + "NCCCC[C@@H](N)C(=O)O", + "C[N+](C)(C)NCCC(=O)[O-]", + "NC(N)=NCCCC(N)C(=O)O", + "NC(N)=NCCC[C@H](N)C(=O)O", + "c1coc(-c2ncn[nH]2)c1", + "NC(=O)c1cccnc1", + "CC(=O)Nc1nc(C(=O)O)cs1", + "O=C(O)CCc1cnco1", + "CCc1nc(C(=O)O)co1", + "C[S+]([O-])/C=C/CCN=C=S", + "CCn1nc(C)cc1C(=O)O", + "CCC(C(=O)O)n1cccn1", + "CC(C)n1ccc(C(=O)O)n1", + "Cc1c(CC(=O)O)cnn1C", + "CC(C)c1cc(C(=O)O)n[nH]1", + "CC(C)(C(=O)O)n1cccn1", + "Cc1cnn(C(C)C(=O)O)c1", + "CC(C(=O)O)c1cnn(C)c1", + "Cc1ccnn1C(C)C(=O)O", + "CCc1c(C(=O)O)cnn1C", + "Cn1ccc(CCC(=O)O)n1", + "CCn1cc(CC(=O)O)cn1", + "CC(C)n1cc(C(=O)O)cn1", + "CC(C(=O)O)c1ccnn1C", + "CC(C)n1ccnc1C(=O)O", + "Cn1nccc1CCC(=O)O", + "CC(Cc1cnc[nH]1)C(=O)O", + "Cc1n[nH]c(C)c1CC(=O)O", + "CCCn1cc(C(=O)O)cn1", + "CCn1nc(C(=O)O)cc1C", + "CCc1nn(C)cc1C(=O)O", + "Cc1cc(C)n(CC(=O)O)n1", + "CCn1cc(C(=O)O)c(C)n1", + "CC(C)n1nccc1C(=O)O", + "CCc1cc(C(=O)O)nn1C", + "Cn1cc(CCC(=O)O)cn1", + "Cc1cc(CC(=O)O)n(C)n1", + "CC(CC(=O)O)n1cccn1", + "CC(C)c1[nH]ncc1C(=O)O", + "CC(C)n1cnc(C(=O)O)c1", + "Cc1nn(C)cc1CC(=O)O", + "CC(C)(C(=O)O)c1cnc[nH]1", + "CCn1ncc(C(=O)O)c1C", + "Cc1nn(C)c(C)c1C(=O)O", + "COC(C(=O)O)c1cnn(C)c1", + "CC1=NNC(=O)C1CCC(=O)O", + "COc1c(C(=O)O)c(C)nn1C", + "Cn1cc(CC(O)C(=O)O)cn1", + "COCc1nn(C)cc1C(=O)O", + "CC1=NN(C)C(=O)C1CC(=O)O", + "Cc1nn(CCO)cc1C(=O)O", + "Cc1c(C(=O)O)cnn1CCO", + "NC(N)=NS(=O)(=O)c1ccc(N)cc1", + "NCC(=O)N[C@@H](CCC(N)=O)C(=O)O", + "OC1C[C@H]2CC[C@@H](C1)N2", + "CN1CCS(=O)(=O)CC1CC(=O)O", + "CN(CC(=O)O)C1CCS(=O)(=O)C1", + "COc1ccnc(C(=O)O)c1F", + "Nc1nc(C2CC2)c(C(=O)O)s1", + "O=C(O)c1csc(NC2CC2)n1", + "O=C(O)c1cnc(NC2CC2)s1", + "O=S(=O)(c1ccc(Br)s1)N1CCNCC1", + "Nc1nc(=O)c2ncn(COCCO)c2[nH]1", + "N[C@@]1(C(=O)O)CC[C@H]2[C@H](C(=O)O)[C@H]21", + "O=C(O)CSCC(=O)NC1CCSC1=O", + "CC(C)Cn1cc(C(=O)O)cn1", + "CC(C)(C)c1[nH]ncc1C(=O)O", + "CC(C)(C)c1[nH]cnc1C(=O)O", + "CC(C)c1c(C(=O)O)cnn1C", + "Cc1[nH]nc(C(C)C)c1C(=O)O", + "Cc1n[nH]c(C)c1C(C)C(=O)O", + "Cc1ccn(CC(C)C(=O)O)n1", + "CC(C)n1ccc(CC(=O)O)n1", + "Cc1n[nH]c(C)c1CCC(=O)O", + "CC(C)c1cc(C(=O)O)n(C)n1", + "Cc1c(CCC(=O)O)cnn1C", + "Cn1ccc(C(C)(C)C(=O)O)n1", + "CCC(C(=O)O)n1nccc1C", + "CCC(C(=O)O)n1ccc(C)n1", + "Cc1ccn(C(C)(C)C(=O)O)n1", + "CC(C)C(C(=O)O)n1ccnc1", + "Cc1nn(C(C)C)cc1C(=O)O", + "Cc1nn(CC(=O)O)c(C)c1C", + "CC(C)c1nn(C)cc1C(=O)O", + "Cc1c(C(=O)O)cnn1C(C)C", + "CCC(C)n1ccc(C(=O)O)n1", + "CC(Cc1cnn(C)c1)C(=O)O", + "Cc1ccn(C(C)CC(=O)O)n1", + "Cc1nn(C)c(C)c1CC(=O)O", + "Cc1cc(C(=O)O)nn1C(C)C", + "CC(C)Cn1ccc(C(=O)O)n1", + "Cc1cc(C)n(CCC(=O)O)n1", + "CCC(C(=O)O)n1cc(C)cn1", + "Cn1cc(C(C)(C)C(=O)O)cn1", + "CC(Cc1ccnn1C)C(=O)O", + "CCn1nc(C)c(C(=O)O)c1C", + "CC(CC(=O)O)c1cnn(C)c1", + "Cc1nn(C)cc1CCC(=O)O", + "CCc1c(C(=O)O)cnn1CC", + "CC(C)Cn1nccc1C(=O)O", + "Cc1ncc(CO)c(CN)c1O", + "C#CC(C)(C)N1CNC(=S)NC1", + "CCNc1nc(Cl)nc(NC(C)C)n1", + "N=S1(=O)CCC2(CC1)CNCCO2", + "CC(N)=NCCCC[C@H](N)C(=O)O", + "Cc1nsc2ncc(C(=O)O)cc12", + "O=C(O)c1ccc(-c2cn[nH]c2)s1", + "O=C(O)c1cc(-c2cccs2)[nH]n1", + "O=C(O)c1ccc(-c2ccn[nH]2)s1", + "Cc1csc2c(C(=O)O)ncnc12", + "Cc1cc(C(=O)O)ncc1C(F)F", + "O=C(O)c1oc(C2CC2)nc1C(F)F", + "O=C(O)c1ccn(CC(F)F)c(=O)c1", + "NC(N)=N/N=C/c1c(Cl)cccc1Cl", + "NC(N)=N/N=C/c1cccc(Cl)c1Cl", + "O=C(O)C1CC(=O)N(c2nccs2)C1", + "NNC(=O)CSc1ccccc1[N+](=O)[O-]", + "CC(=O)c1ccccc1N", + "CSc1ncc(Br)c(NCc2nnc(C)o2)n1", + "O=[N+]([O-])NC1=NCCN1Cc1ccc(Cl)nc1", + "N[C@@H](Cc1ccc(O)c(Cl)c1)C(=O)O", + "O=C(O)C1CCc2ncncc2C1", + "Nc1ncc2c(c1C(=O)O)CCC2", + "O=C(O)c1ccc2c(n1)CCCN2", + "O=C(O)c1cc2n(n1)CC1(CC1)C2", + "Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1", + "CC(C)(C)c1nc(C(F)F)c(C(=O)O)o1", + "O=c1cc(C(F)F)[nH]c(N2CCNCC2)n1", + "CCNc1nc(Cl)nc(NC(C)(C)C#N)n1", + "CCCCSc1nc(=O)c(I)c(C)[nH]1", + "Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1", + "Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1", + "CCNC(=O)NC1(C(=O)O)CCCC1", + "O=C(O)CNC(=O)NC1CCCCC1", + "CN(C)C(=O)N1CCC(C(=O)O)CC1", + "CN(C)C(=O)N1CCCC(C(=O)O)C1", + "CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O", + "O=C(O)c1cc(Cl)ccc1-n1cncn1", + "O=C(O)c1cnnn1-c1ccccc1Cl", + "O=C(O)c1cn(-c2ccc(Cl)cc2)nn1", + "O=C(O)c1c[nH]c2ccncc2c1=O", + "O=C(O)c1ccc2c(=O)[nH]ccc2n1", + "O=C(O)c1cnc2ccccn2c1=O", + "O=[N+]([O-])c1ccc(O)c2ncccc12", + "O=c1cc(O)c2ccc(O)cc2o1", + "CN(C)c1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1", + "O=C(O)c1cnnn1-c1ccccc1", + "O=C(O)c1cnn(-c2ccncc2)c1", + "O=C(O)c1ccc(-n2cncn2)cc1", + "O=C(O)c1ccc(-c2ncn[nH]2)cc1", + "O=C(O)c1ccc(-n2ccnc2)cn1", + "O=C(O)c1ccc(-n2ccnn2)cc1", + "O=C(O)c1cnn(-c2ccccn2)c1", + "O=C(O)c1cccc(-n2cncn2)c1", + "O=C(O)c1cccnc1-n1ccnc1", + "O=C(O)c1ccc(-n2cnnc2)cc1", + "O=C(O)c1ccn(-c2ccncc2)n1", + "O=C(O)c1ccccc1-n1ccnn1", + "O=C(O)c1ccc(-n2cccn2)nc1", + "O=C(O)c1ncn(-c2ccccc2)n1", + "O=C(O)c1cccc(-n2ccnn2)c1", + "O=C(O)c1ccnc(-n2cccn2)c1", + "O=C(O)c1cc(-n2ccnc2)ccn1", + "O=C(O)c1cccc(-n2cccn2)n1", + "O=C(O)c1cccnc1-n1cccn1", + "O=C(O)c1ccccc1-n1cncn1", + "O=C(O)c1cc(-n2cccn2)ccn1", + "O=C(O)c1cn(-c2ccccc2)nn1", + "O=C(O)c1ccc(-n2ccnc2)nc1", + "NC(C(=O)O)c1ccc(C(F)(F)F)cc1", + "O=C(O)CNc1cccc(C(F)(F)F)c1", + "O=C(O)CNc1ccccc1C(F)(F)F", + "O=C(O)CNC(=O)c1ccccc1F", + "CC(=O)Nc1ccc(F)c(C(=O)O)c1", + "CS(=O)(=O)c1nc(C(=O)O)c2ccccn12", + "N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O", + "Nc1ccc(S(=O)(=O)Nc2nccs2)cc1" +] diff --git a/queries/neg_test_queries.csv b/queries/neg_test_queries.csv new file mode 100644 index 0000000000000000000000000000000000000000..651cdd515ae7bd2d2a9e1510b5f8de060232372a --- /dev/null +++ b/queries/neg_test_queries.csv @@ -0,0 +1,3194 @@ +polarity,split,query_index,compound_id,canonical_isomeric_smiles,adduct,msnlib_csv_data_row,msnlib_csv_line,precursor_mz,n_peaks,collision_energy,source_smiles_raw,n_library_positives +neg,test,0,NEG-C000001,Brc1c(Br)c(Br)c2n[nH]nc2c1Br,[M-H]-,431108,431110,429.68312,4,20.0,Brc1c(Br)c2n[nH]nc2c(Br)c1Br,1 +neg,test,1,NEG-C000002,Brc1cc(Br)c2cc[nH]c2c1,[M-H]-,436726,436728,271.8716,9,20.0,Brc1cc(Br)c2cc[nH]c2c1,6 +neg,test,2,NEG-C000009,Brc1ccc(Nc2nnc(-c3ccncc3)s2)cc1,[M-H]-,54521,54523,330.96585,21,45.0,Brc1ccc(Nc2nnc(-c3ccncc3)s2)cc1,15 +neg,test,3,NEG-C000020,C#CCNC(=O)c1cccc(-c2noc(C3CC(=O)N(C)C3c3ccc(F)cc3)n2)c1,[M-H]-,348540,348542,417.13684,69,20.0,C#CCNC(=O)c1cccc(-c2noc(C3CC(=O)N(C)C3c3ccc(F)cc3)n2)c1,4 +neg,test,4,NEG-C000025,C#CCOc1ccc(C(=O)c2ccc(OCCCCC(=O)O)cc2)cc1,[M-H]-,486593,486595,351.1238,36,20.0,C#CCOc1ccc(C(=O)c2ccc(OCCCCC(=O)O)cc2)cc1,9 +neg,test,5,NEG-C000027,C#C[C@]1(CO)O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@@H]1O,[M-H]-,23738,23740,292.08514,8,30.0,C#C[C@]1(CO)O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@@H]1O,4 +neg,test,6,NEG-C000033,C#Cc1cccc(Nc2ncnc3cc4c(cc23)OCCOCCOCCO4)c1,[M-H]-,332846,332848,390.14593,50,60.0,C#Cc1cc(Nc2ncnc3cc4c(cc23)OCCOCCOCCO4)ccc1,25 +neg,test,7,NEG-C000036,C(=N\Nc1nc2ccccc2s1)\c1cccc(Oc2ccccc2)c1,[M-H]-,274855,274857,344.08631,5,20.0,C(=N\Nc1nc2ccccc2s1)\c1cc(Oc2ccccc2)ccc1,4 +neg,test,8,NEG-C000042,C/C(=C\C(=O)CC(C)C(=O)O)[C@H]1C[C@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)C1C[C@@H]3O,[M-H]-,407047,407049,513.28578,24,20.0,C/C(=C\C(=O)CC(C)C(=O)O)[C@H]1C[C@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)C1C[C@@H]3O,4 +neg,test,9,NEG-C000046,C/C(=C\CC/C(C)=C/CC[C@]1(C)CCc2cc(O)cc(C)c2O1)CC/C=C(\C)C(=O)O,[M-H]-,396369,396371,425.26973,7,20.0,C/C(=C\CC/C(C)=C/CC[C@]1(C)CCc2c(O1)c(C)cc(O)c2)CC/C=C(\C)C(=O)O,7 +neg,test,10,NEG-C000051,C/C(=C\CC[C@@H](C)[C@H]1CC(O)[C@@]2(C)C3CC[C@H]4C(C)(C)[C@@H](OC5OCC(O)C(O)C5OC5OC(CO)C(O)C(O)C5O)CC[C@@]45C[C@@]35CC(O)[C@]12C)C(=O)O,[M-H]-,420284,420286,781.43798,8,60.0,C/C(=C\CC[C@@H](C)[C@H]1CC(O)[C@@]2(C)C3CC[C@H]4C(C)(C)[C@@H](OC5OCC(O)C(O)C5OC5OC(CO)C(O)C(O)C5O)CC[C@@]45C[C@@]35CC(O)[C@]12C)C(=O)O,5 +neg,test,11,NEG-C000056,C/C(=C\Cc1c(O)c(Cl)c(C)c(C=O)c1O)CC/C=C(\C)[C@H]1CC(=O)C(C)(C)O1,[M-H]-,358579,358581,419.16308,19,20.0,C/C(=C\Cc1c(O)c(C=O)c(C)c(Cl)c1O)CC/C=C(\C)[C@H]1CC(=O)C(C)(C)O1,5 +neg,test,12,NEG-C000060,C/C(=C\Cc1c(O)cc(C)c(C=O)c1O)CC[C@@]1(C)[C@H](C)CCC(=O)[C@@H]1C,[M-H]-,360348,360350,371.22278,11,20.0,C/C(=C\Cc1c(O)cc(C)c(C=O)c1O)CC[C@@]1(C)[C@H](C)CCC(=O)[C@@H]1C,5 +neg,test,13,NEG-C000065,C/C(=N\NC(=O)C(O)(c1ccccc1)c1ccccc1)c1ccc(C)o1,[M-H]-,308573,308575,347.14012,6,20.0,C/C(=N\NC(=O)C(O)(c1ccccc1)c1ccccc1)c1ccc(C)o1,4 +neg,test,14,NEG-C000070,C/C(=N\NC(=O)C1CC1c1ccccc1)c1ccccc1Cl,[M-H]-,205657,205659,311.09566,11,20.0,C/C(=N\NC(=O)C1CC1c1ccccc1)c1ccccc1Cl,3 +neg,test,15,NEG-C000079,C/C(=N\NC(=O)Cc1cccs1)c1ccc(C(=O)O)s1,[M-H]-,38654,38656,307.02166,5,15.0,C/C(=N\NC(=O)Cc1cccs1)c1ccc(C(=O)O)s1,4 +neg,test,16,NEG-C000080,C/C(=N\NC(=O)Cn1nc2ccccc2n1)c1ccc(F)cc1,[M-H]-,120787,120789,310.11096,93,30.0,C/C(=N\NC(=O)Cn1nc2ccccc2n1)c1ccc(F)cc1,15 +neg,test,17,NEG-C000082,C/C(=N\NC(=O)c1c(-c2ccccc2)noc1C)c1ccc(NS(C)(=O)=O)cc1,[M-H]-,283479,283481,411.11325,23,60.0,C/C(=N\NC(=O)c1c(-c2ccccc2)noc1C)c1ccc(NS(C)(=O)=O)cc1,7 +neg,test,18,NEG-C000093,C/C(=N\NC(=O)c1cccc2ccccc12)c1ccc(Cl)s1,[M-H]-,157439,157441,327.03644,42,20.0,C/C(=N\NC(=O)c1cccc2ccccc12)c1ccc(Cl)s1,4 +neg,test,19,NEG-C000106,C/C(CC(C)C)=N\NC1=NC(=O)C(CC(=O)Nc2cccc(C(F)(F)F)c2)S1,[M-H]-,220458,220460,413.12646,41,60.0,C/C(CC(C)C)=N\NC1=NC(=O)C(CC(=O)Nc2cccc(C(F)(F)F)c2)S1,7 +neg,test,20,NEG-C000107,C/C(CO)=C1/CCC23COC(C2)C(O)(C(=O)O)CCC13,[M-H]-,111896,111898,281.13945,32,20.0,C/C(CO)=C1/CCC23COC(C2)C(O)(C(=O)O)CCC13,4 +neg,test,21,NEG-C000108,C/C(O)=C(\C#N)C(=O)Nc1cc(Br)ccc1Br,[M-H]-,448587,448589,356.88798,27,20.0,C/C(O)=C(\C#N)C(=O)Nc1c(Br)ccc(Br)c1,4 +neg,test,22,NEG-C000110,C/C(O)=C(\C#N)C(=O)Nc1ccc(C(F)(F)F)cc1,[M-H]-,35113,35115,269.05434,12,30.0,C/C(O)=C(\C#N)C(=O)Nc1ccc(C(F)(F)F)cc1,15 +neg,test,23,NEG-C000121,C/C=C(/C)C(=O)O[C@H]1[C@H](OC(C)=O)[C@]2(CO)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2CC1(C)C,[M-H]-,426145,426147,1129.54363,21,20.0,C/C=C(/C)C(=O)O[C@H]1[C@H](OC(C)=O)[C@]2(CO)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2CC1(C)C,5 +neg,test,24,NEG-C000126,C/C=C(/C)c1cc(O)c(C)c2c1Oc1cc(O)cc(C)c1C(=O)O2,[M-H]-,247785,247787,325.10815,30,20.0,C/C=C(/C)c1cc(O)c(C)c2c1Oc1c(C(=O)O2)c(C)cc(O)c1,4 +neg,test,25,NEG-C000128,C/C=C(C(=C/C)/c1ccc(O)cc1)\c1ccc(O)cc1,[M-H]-,212126,212128,265.1234,8,45.0,C/C=C(C(=C/C)/c1ccc(O)cc1)\c1ccc(O)cc1,4 +neg,test,26,NEG-C000134,C/C=C(\C)C(=O)O[C@H]1[C@H](OC(C)=O)[C@]2(CO)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2CC1(C)C,[M-H]-,426155,426157,1129.54363,11,30.0,C/C=C(\C)C(=O)O[C@H]1[C@H](OC(C)=O)[C@]2(CO)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2CC1(C)C,3 +neg,test,27,NEG-C000137,C/C=C(\C)c1cc(OC)c(C)c2c1Oc1c(CO)c(O)cc(/C(C)=C/C(=O)O)c1C(=O)O2,[M-H]-,366012,366014,439.13984,138,60.0,C/C=C(\C)c1cc(OC)c(C)c2c1Oc1c(C(=O)O2)c(/C(C)=C/C(=O)O)cc(O)c1CO,4 +neg,test,28,NEG-C000145,C/C=C/C1=CC2=CC(=O)C(C)(O)C(OC(=O)c3c(C)cc(O)cc3O)C2CO1,[M-H]-,542270,542272,385.12928,34,20.0,C/C=C/C1=CC2=CC(=O)C(C)(O)C(OC(=O)c3c(O)cc(O)cc3C)C2CO1,4 +neg,test,29,NEG-C000152,C/C=C/C=C/C1=C2C(=O)C3(C)C4C(C(=O)CC(O)/C=C/C)=C(O1)C1(C)C2C2(C)OC1(O)C4(C)OC23O,[M-H]-,399523,399525,495.20244,120,30.0,C/C=C/C=C/C1=C2C(=O)C3(C)C4C(C(=O)CC(O)/C=C/C)=C(O1)C1(C)C2C2(C)OC1(O)C4(C)OC23O,4 +neg,test,30,NEG-C000153,C/C=C/C=C/C1C=CC2CC(C)CCC2C1(C)/C(O)=C1/C(=O)NC(C(C)O)C1=O,[M-H]-,371945,371947,398.23368,56,20.0,C/C=C/C=C/C1C=CC2CC(C)CCC2C1(C)/C(O)=C1/C(=O)NC(C(C)O)C1=O,4 +neg,test,31,NEG-C000158,C/C=C/C=C/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(=O)CC(O)CC(C)O)C(=O)C2=CN1,[M-H]-,355544,355546,446.13759,35,20.0,C/C=C/C=C/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(=O)CC(O)CC(C)O)C(=O)C2=CN1,4 +neg,test,32,NEG-C000159,C/C=C/C=C/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(=O)CC(O)CC(C)O)C(=O)C2=CN1CCCC(=O)O,[M-H]-,394439,394441,532.17437,7,20.0,C/C=C/C=C/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(=O)CC(O)CC(C)O)C(=O)C2=CN1CCCC(=O)O,7 +neg,test,33,NEG-C000162,C/C=C/CCc1cc(O)c2c(c1)OC(C)C2CO,[M-H]-,459771,459773,247.13397,3,30.0,C/C=C/CCc1cc(O)c2c(c1)OC(C)C2CO,1 +neg,test,34,NEG-C000166,C/C=C/c1ccc(OC(C)C(O)c2ccc(O)c(OC)c2)c(OC)c1,[M-H]-,484024,484026,343.1551,32,30.0,C/C=C/c1cc(OC)c(OC(C)C(O)c2cc(OC)c(O)cc2)cc1,4 +neg,test,35,NEG-C000177,C/C=C1\[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OCCc2ccc(O)cc2)[C@H]1CC(=O)OCCc1ccc(O)cc1,[M-H]-,410811,410813,629.22396,5,60.0,C/C=C1\[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OCCc2ccc(O)cc2)[C@H]1CC(=O)OCCc1ccc(O)cc1,7 +neg,test,36,NEG-C000190,C=C(C(=O)O)C1CCC2(C)CCC(O)C(C)(O)C2C1,[M-H]-,114184,114186,267.16018,20,20.0,C=C(C(=O)O)C1CCC2(C)CCC(O)C(C)(O)C2C1,7 +neg,test,37,NEG-C000192,C=C(C(=O)O)[C@@H]1CC[C@@]2(C)C=CC(=O)[C@@H](CCC3(O)C(=O)C=C[C@]4(C)CC[C@@H](C(=C)C(=O)O)C[C@@H]34)[C@@H]2C1,[M-H]-,406829,406831,509.25448,122,20.0,C=C(C(=O)O)[C@@H]1CC[C@@]2(C)C=CC(=O)[C@@H](CCC3(O)C(=O)C=C[C@]4(C)CC[C@@H](C(=C)C(=O)O)C[C@@H]34)[C@@H]2C1,4 +neg,test,38,NEG-C000193,C=C(C(=O)O)[C@@H]1CC[C@@]2(C)CC[C@H](O)[C@@]2(C(C)=O)C1,[M-H]-,111748,111750,265.14453,42,20.0,C=C(C(=O)O)[C@@H]1CC[C@@]2(C)CC[C@H](O)[C@@]2(C(C)=O)C1,4 +neg,test,39,NEG-C000194,C=C(C(=O)O)[C@@H]1CC[C@H](C)[C@@H]2CC(=O)C(C)=C2C1,[M-H]-,459774,459776,247.13397,86,20.0,C=C(C(=O)O)[C@@H]1CC[C@H](C)[C@@H]2CC(=O)C(C)=C2C1,4 +neg,test,40,NEG-C000217,C=C(C)[C@H](CC=C(C)C)Cc1c(O)cc(O)c2c1O[C@H](c1ccc(O)cc1OC)CC2=O,[M-H]-,387618,387620,437.19696,108,20.0,C=C(C)[C@H](CC=C(C)C)Cc1c(O)cc(O)c2c1O[C@H](c1ccc(O)cc1OC)CC2=O,4 +neg,test,41,NEG-C000231,C=C(CC[C@@H](C(=O)O)[C@H]1[C@H](O)C[C@@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](OC(C)=O)CC[C@]4(C)C3=CC[C@]12C)C(C)C,[M-H]-,413495,413497,525.35855,10,60.0,C=C(CC[C@@H](C(=O)O)[C@H]1[C@H](O)C[C@@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](OC(C)=O)CC[C@]4(C)C3=CC[C@]12C)C(C)C,5 +neg,test,42,NEG-C000234,C=C(CO)[C@@]12O[C@@H]1[C@@]1(C)C(=CC2=O)CC[C@@H](O)[C@@H]1C,[M-H]-,107441,107443,263.12888,28,60.0,C=C(CO)[C@@]12O[C@@H]1[C@@]1(C)C(=CC2=O)CC[C@@H](O)[C@@H]1C,7 +neg,test,43,NEG-C000242,C=C1C(=O)OC2/C=C(\C)CCC=C(CO)CC(O)C12,[M-H]-,107505,107507,263.12888,10,30.0,C=C1C(=O)OC2/C=C(\C)CCC=C(CO)CC(O)C12,3 +neg,test,44,NEG-C000243,C=C1C(=O)OC2C(OC(=O)C=C(C)C)C(C)=C3C(=O)C=C(C)C3C(O)C12,[M-H]-,288365,288367,357.13436,11,15.0,C=C1C(=O)OC2C(OC(=O)C=C(C)C)C(C)=C3C(=O)C=C(C)C3C(O)C12,4 +neg,test,45,NEG-C000245,C=C1C(=O)OC[C@H]2C(C(=O)O)=CC3CC(C)(C)C[C@@]132,[M-H]-,101617,101619,261.11323,4,60.0,C=C1C(=O)OC[C@H]2C(C(=O)O)=CC3CC(C)(C)C[C@@]132,7 +neg,test,46,NEG-C000246,C=C1C(=O)O[C@@H]2/C=C(\CO)CC/C=C(/C=O)C[C@@H](O)[C@@H]12,[M-H]-,514058,514060,277.10815,47,30.0,C=C1C(=O)O[C@@H]2/C=C(\CO)CC/C=C(/C=O)C[C@@H](O)[C@@H]12,4 +neg,test,47,NEG-C000247,C=C1C(=O)O[C@@H]2/C=C(\CO)CC/C=C(/C=O)C[C@H](O)[C@@H]12,[M-H]-,514026,514028,277.10815,16,20.0,C=C1C(=O)O[C@@H]2/C=C(\CO)CC/C=C(/C=O)C[C@H](O)[C@@H]12,4 +neg,test,48,NEG-C000253,C=C1C(=O)O[C@H](CCCCCCCC)[C@H]1C(=O)O,[M-H]-,511554,511556,253.14453,15,15.0,C=C1C(=O)O[C@H](CCCCCCCC)[C@H]1C(=O)O,3 +neg,test,49,NEG-C000255,C=C1C(O)C(O)C2(CC3C(C)=CCC4C(C)(C(=O)O)CCCC34C)OC2C1O,[M-H]-,346347,346349,391.21261,9,20.0,C=C1C(O)C(O)C2(CC3C(C)=CCC4C(C)(C(=O)O)CCCC34C)OC2C1O,2 +neg,test,50,NEG-C000258,C=C1C(O)CC2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3OC(=O)/C=C\c3ccc(O)cc3)C12,[M-H]-,379248,379250,519.1508,20,20.0,C=C1C(O)CC2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3OC(=O)/C=C\c3ccc(O)cc3)C12,4 +neg,test,51,NEG-C000260,C=C1C(O)CC2C(C(=O)O)=COC(O[C@@H]3O[C@H](COC(=O)c4ccc(O)cc4)[C@@H](O)[C@H](O)[C@H]3O)C12,[M-H]-,356519,356521,493.13515,20,20.0,C=C1C(O)CC2C(C(=O)O)=COC(O[C@@H]3O[C@H](COC(=O)c4ccc(O)cc4)[C@@H](O)[C@H](O)[C@H]3O)C12,4 +neg,test,52,NEG-C000266,C=C1CC2(C(=O)O)CC1CCC2C1(C)CCCC2(C)C(=O)OC(O)C21,[M-H]-,484886,484888,347.1864,39,20.0,C=C1CC2(C(=O)O)CC1CCC2C1(C)CCCC2(C)C(=O)OC(O)C21,4 +neg,test,53,NEG-C000267,C=C1CC23CC1(O)CCC2C1=CC2OC(=O)C(C)(C2O)C1C3C(=O)O,[M-H]-,260985,260987,345.13436,49,20.0,C=C1CC23CC1(O)CCC2C1=CC2OC(=O)C(C)(C2O)C1C3C(=O)O,4 +neg,test,54,NEG-C000272,C=C1CC2[C@]3(C)C(=C(O)C(=O)[C@@]2(C)[C@]2(C(=O)OC)C(=O)C(C)OC(=O)[C@@]12C)C(C)(C)C(=O)CC3O,[M-H]-,388444,388446,487.19736,14,20.0,C=C1CC2[C@]3(C)C(=C(O)C(=O)[C@@]2(C)[C@]2(C(=O)OC)C(=O)C(C)OC(=O)[C@@]12C)C(C)(C)C(=O)CC3O,7 +neg,test,55,NEG-C000285,C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1CC(=O)C1=CCOC1=O,[M-H]-,484881,484883,347.1864,12,20.0,C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1CC(=O)C1=CCOC1=O,4 +neg,test,56,NEG-C000292,C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]2CC[C@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3,[M-H]-,418494,418496,803.37069,21,60.0,C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]2CC[C@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3,5 +neg,test,57,NEG-C000295,C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12C=C[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,[M-H]-,260999,261001,345.13436,66,20.0,C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12C=C[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,17 +neg,test,58,NEG-C000310,C=C1[C@H](O)C[C@H]2[C@@H](/C=C(/C)C(=O)[C@@]3(O)C[C@H](C)[C@H](O)[C@@H]3[C@H]1O)C2(C)C,[M-H]-,540887,540889,349.20205,17,30.0,C=C1[C@H](O)C[C@H]2[C@@H](/C=C(/C)C(=O)[C@@]3(O)C[C@H](C)[C@H](O)[C@@H]3[C@H]1O)C2(C)C,9 +neg,test,59,NEG-C000314,C=C1c2c(Cl)ccc(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12,[M-H]-,332407,332409,475.09137,26,20.0,C=C1c2c(Cl)ccc(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12,17 +neg,test,60,NEG-C000321,C=CC(=O)N1CCC[C@@H](n2nc(C(=O)Nc3ccc(CC(=O)N(C)C)c(C)c3C)c3c(N)ncnc32)C1,[M-H]-,551552,551554,503.25246,38,20.0,C=CC(=O)N1CCC[C@@H](n2nc(C(=O)Nc3c(C)c(C)c(CC(=O)N(C)C)cc3)c3c(N)ncnc32)C1,4 +neg,test,61,NEG-C000331,C=CC(=O)Nc1cc2c(Nc3ccc(OCc4ccccn4)c(Cl)c3)ncnc2cc1OCCN1CCOCC1,[M-H]-,402290,402292,559.1866,7,30.0,C=CC(=O)Nc1c(OCCN2CCOCC2)cc2ncnc(Nc3cc(Cl)c(OCc4ccccn4)cc3)c2c1,4 +neg,test,62,NEG-C000334,C=CC(=O)Nc1ccc(CN2C(=O)N(c3cc(OC)cc(OC)c3)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)cc1,[M-H]-,415019,415021,633.29433,8,20.0,C=CC(=O)Nc1ccc(CN2C(=O)N(c3cc(OC)cc(OC)c3)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)cc1,2 +neg,test,63,NEG-C000346,C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(Oc4ccnc(C(=O)NC)c4)cc3)ncc2F)c1,[M-H]-,383582,383584,498.16954,57,20.0,C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(Oc4cc(C(=O)NC)ncc4)cc3)ncc2F)c1,4 +neg,test,64,NEG-C000351,C=CC(C)(C)C12C=C(O)C(=O)N3/C(=C\c4cnc[nH]4)C(=O)NC31N(OC)c1ccccc12,[M-H]-,352822,352824,432.16773,142,20.0,C=CC(C)(C)C12C=C(O)C(=O)N3/C(=C\c4cnc[nH]4)C(=O)NC31N(OC)c1ccccc12,7 +neg,test,65,NEG-C000355,C=CC(C)(C)c1[nH]cnc1/C=C1\NC(=O)C(C(C)C)NC1=O,[M-H]-,148993,148995,301.167,118,60.0,C=CC(C)(C)c1c(/C=C2\NC(=O)C(C(C)C)NC2=O)nc[nH]1,4 +neg,test,66,NEG-C000369,C=CC(C)(O)CC/C=C(\C)CC/C=C(\C)COC1OC(C)C(OC2OC(C)C(OC3OC(C)C(OC4OC(C)C(OC(C)=O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C1O,[M-H]-,420382,420384,863.4282,3,20.0,C=CC(C)(O)CC/C=C(\C)CC/C=C(\C)COC1OC(C)C(OC2OC(C)C(OC3OC(C)C(OC4OC(C)C(OC(C)=O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C1O,0 +neg,test,67,NEG-C000379,C=CC1(C)CC2CCC3C(C)(C(=O)O)CCCC3(C)C2=CC1=O,[M-H]-,540719,540721,315.19657,15,60.0,C=CC1(C)CC2CCC3C(C)(C(=O)O)CCCC3(C)C2=CC1=O,4 +neg,test,68,NEG-C000381,C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OCC(=O)O)c3csc(N)n3)[C@H]2SC1,[M-H]-,124840,124842,452.03401,32,60.0,C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OCC(=O)O)c3csc(N)n3)[C@H]2SC1,15 +neg,test,69,NEG-C000405,C=CCN(CC=C)S(=O)(=O)c1ccsc1C(=O)O,[M-H]-,447989,447991,286.02132,4,60.0,C=CCN(CC=C)S(=O)(=O)c1c(C(=O)O)scc1,4 +neg,test,70,NEG-C000415,C=CCNS(=O)(=O)c1ccc(OCC(=O)O)cc1,[M-H]-,15351,15353,270.04417,29,60.0,C=CCNS(=O)(=O)c1ccc(OCC(=O)O)cc1,4 +neg,test,71,NEG-C000428,C=CCc1ccc(O)c(O)c1,[M-H]-,439730,439732,149.0608,18,20.0,C=CCc1cc(O)c(O)cc1,4 +neg,test,72,NEG-C000439,C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1C[C@H]1CCCCCc1nc3ccc(OC)cc3nc1O2)C(=O)NS(=O)(=O)C1CC1,[M-H]-,418139,418141,765.32872,11,60.0,C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1C[C@H]1CCCCCc1c(nc3cc(OC)ccc3n1)O2)C(=O)NS(=O)(=O)C1CC1,47 +neg,test,73,NEG-C000442,C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](OC(C)=O)[C@H](O)[C@@]2(C)O1,[M-H]-,346956,346958,409.22318,25,60.0,C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](OC(C)=O)[C@H](O)[C@@]2(C)O1,4 +neg,test,74,NEG-C000446,C=C[C@H]1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)[C@H]3C[C@H]21,[M-H]-,495932,495934,497.19294,11,20.0,C=C[C@H]1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)[C@H]3C[C@H]21,4 +neg,test,75,NEG-C000447,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC(=O)O,[M-H]-,193804,193806,403.12459,20,60.0,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC(=O)O,12 +neg,test,76,NEG-C000455,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)c2c(O)cc(O)cc2-c2cccc(O)c2)OC=C2C(=O)OCC[C@]21O,[M-H]-,497753,497755,601.15628,9,30.0,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)c2c(-c3cc(O)ccc3)cc(O)cc2O)OC=C2C(=O)OCC[C@]21O,4 +neg,test,77,NEG-C000460,C=Cc1cc(O)cc2nc(-c3ccc(O)c(F)c3)oc12,[M-H]-,81194,81196,270.0572,86,20.0,C=Cc1c2oc(-c3cc(F)c(O)cc3)nc2cc(O)c1,4 +neg,test,78,NEG-C000468,CC#CCC(C)[C@H](O)/C=C/[C@@H]1[C@H]2c3cccc(CCCC(=O)O)c3O[C@H]2C[C@H]1O,[M-H]-,370768,370770,397.20205,23,60.0,CC#CCC(C)[C@H](O)/C=C/[C@@H]1[C@H]2c3cccc(CCCC(=O)O)c3O[C@H]2C[C@H]1O,7 +neg,test,79,NEG-C000475,CC(/C=C1\SC(=S)N(CCCC(=O)Nc2ccc(C(=O)O)c(O)c2)C1=O)=C\c1ccccc1,[M-H]-,363775,363777,481.08974,7,60.0,CC(/C=C1\SC(=S)N(CCCC(=O)Nc2cc(O)c(C(=O)O)cc2)C1=O)=C\c1ccccc1,7 +neg,test,80,NEG-C000485,CC(=NNC(=O)CCC(=O)NCc1ccccc1)c1ccco1,[M-H]-,175578,175580,312.13537,20,60.0,CC(=NNC(=O)CCC(=O)NCc1ccccc1)c1ccco1,4 +neg,test,81,NEG-C000487,CC(=NNC(=O)c1cccnc1)c1ccccc1OCC(N)=O,[M-H]-,128234,128236,311.11496,50,20.0,CC(=NNC(=O)c1cccnc1)c1ccccc1OCC(N)=O,4 +neg,test,82,NEG-C000491,CC(=O)/C=C/c1ccc(O)c(O)c1,[M-H]-,873,875,177.05572,75,20.0,CC(=O)/C=C/c1ccc(O)c(O)c1,7 +neg,test,83,NEG-C000493,CC(=O)C(=O)Oc1ccccc1C(=O)O,[M-H]-,8716,8718,207.0299,16,20.0,CC(=O)C(=O)Oc1ccccc1C(=O)O,4 +neg,test,84,NEG-C000502,CC(=O)C1=C(O)C(=O)N(CCN2CCOCC2)C1c1ccccc1,[M-H]-,224830,224832,329.15068,18,20.0,CC(=O)C1=C(O)C(=O)N(CCN2CCOCC2)C1c1ccccc1,4 +neg,test,85,NEG-C000530,CC(=O)N(O)CCCC1NC(=O)CNC(=O)C(CO)NC(=O)CNC(=O)C(CCCN(O)C(C)=O)NC(=O)C(CCCN(O)C(C)=O)NC1=O,[M-H]-,497620,497622,716.32206,10,60.0,CC(=O)N(O)CCCC1NC(=O)CNC(=O)C(CO)NC(=O)CNC(=O)C(CCCN(O)C(C)=O)NC(=O)C(CCCN(O)C(C)=O)NC1=O,5 +neg,test,86,NEG-C000531,CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCC(=O)O,[M-H]-,383017,383019,574.30937,81,20.0,CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCC(=O)O,4 +neg,test,87,NEG-C000534,CC(=O)N(O)[C@@H]1c2cc(C#N)ccc2OC(C)(C)[C@H]1O,[M-H]-,66666,66668,275.10373,18,20.0,CC(=O)N(O)[C@@H]1c2c(ccc(C#N)c2)OC(C)(C)[C@H]1O,4 +neg,test,88,NEG-C000537,CC(=O)N1CC(C#N)C2(C1)C(=O)Nc1ccccc12,[M-H]-,453665,453667,254.0935,10,30.0,CC(=O)N1CC(C#N)C2(C1)C(=O)Nc1ccccc12,4 +neg,test,89,NEG-C000539,CC(=O)N1CC(C(=O)Nc2cc(C(C)C)nn2-c2ncccn2)C1,[M-H]-,144299,144301,327.1575,33,20.0,CC(=O)N1CC(C(=O)Nc2cc(C(C)C)nn2-c2ncccn2)C1,4 +neg,test,90,NEG-C000560,CC(=O)N1CCC(NC(=O)c2cc(-c3ccccc3)nc3c2c(C)nn3C)c2ccccc21,[M-H]-,384654,384656,438.19355,10,60.0,CC(=O)N1CCC(NC(=O)c2c3c(C)nn(C)c3nc(-c3ccccc3)c2)c2ccccc21,7 +neg,test,91,NEG-C000582,CC(=O)N1CCCc2ccc(NC(=O)COc3ccc4ccccc4c3)cc21,[M-H]-,350936,350938,373.15577,37,20.0,CC(=O)N1CCCc2ccc(NC(=O)COc3ccc4ccccc4c3)cc21,4 +neg,test,92,NEG-C000585,CC(=O)N1CCN(C(=O)CCNc2ncnc3scc(C)c23)CC1,[M-H]-,520213,520215,346.13432,13,20.0,CC(=O)N1CCN(C(=O)CCNc2c3c(C)csc3ncn2)CC1,4 +neg,test,93,NEG-C000610,CC(=O)N1C[C@H](O)C[C@@H]1C(=O)Nc1nnn(Cc2ccccc2F)c1C,[M-H]-,179534,179536,360.14774,49,20.0,CC(=O)N1C[C@H](O)C[C@@H]1C(=O)Nc1c(C)n(Cc2ccccc2F)nn1,4 +neg,test,94,NEG-C000614,CC(=O)N1Cc2ccc(NS(=O)(=O)c3cc(F)cc(Cl)c3)cc2C1,[M-H]-,119888,119890,367.03249,4,20.0,CC(=O)N1Cc2c(cc(NS(=O)(=O)c3cc(Cl)cc(F)c3)cc2)C1,7 +neg,test,95,NEG-C000619,CC(=O)N1c2ccccc2C2(O)CC3C(=O)NC(CC(C)C)C(=O)N3C12,[M-H]-,262453,262455,356.16158,12,20.0,CC(=O)N1c2ccccc2C2(O)CC3C(=O)NC(CC(C)C)C(=O)N3C12,7 +neg,test,96,NEG-C000623,CC(=O)NC(C(=O)NC(C(=O)NC(CC(C)C)C(O)CC(=O)NC(C)C(=O)NC(CC(C)CO)C(O)CC(=O)O)C(C)C)C(C)C,[M-H]-,498466,498468,658.40327,29,20.0,CC(=O)NC(C(=O)NC(C(=O)NC(CC(C)C)C(O)CC(=O)NC(C)C(=O)NC(CC(C)CO)C(O)CC(=O)O)C(C)C)C(C)C,5 +neg,test,97,NEG-C000625,CC(=O)NC(C(=O)O)C1CCCC1,[M-H]-,442872,442874,184.09792,3,60.0,CC(=O)NC(C(=O)O)C1CCCC1,7 +neg,test,98,NEG-C000630,CC(=O)NC(C)C(=O)CCC(=O)O,[M-H]-,436052,436054,186.07718,72,20.0,CC(=O)NC(C)C(=O)CCC(=O)O,4 +neg,test,99,NEG-C000635,CC(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NC(CO)C(=O)NC(CO)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(CCC(=O)O)C(=O)NC(CCC(N)=O)C(=O)O,[M-H]-,419077,419079,909.43233,5,60.0,CC(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NC(CO)C(=O)NC(CO)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(CCC(=O)O)C(=O)NC(CCC(N)=O)C(=O)O,4 +neg,test,100,NEG-C000640,CC(=O)NC(Cc1c[nH]c2ccccc(=O)c12)C(=O)O,[M-H]-,61703,61705,273.08808,25,20.0,CC(=O)NC(Cc1c[nH]c2c1c(=O)cccc2)C(=O)O,7 +neg,test,101,NEG-C000645,CC(=O)NC(Cc1ccccc1)C(=O)NC(C)c1ccccc1,[M-H]-,258846,258848,309.16085,14,20.0,CC(=O)NC(Cc1ccccc1)C(=O)NC(C)c1ccccc1,7 +neg,test,102,NEG-C000648,CC(=O)NC1(C(=O)Nc2cc(C)n(-c3ccccc3)n2)CCCCC1,[M-H]-,264989,264991,339.18265,7,30.0,CC(=O)NC1(C(=O)Nc2nn(-c3ccccc3)c(C)c2)CCCCC1,6 +neg,test,103,NEG-C000650,CC(=O)NC1(C(=O)O)CCC(C)CC1,[M-H]-,5669,5671,198.11357,50,20.0,CC(=O)NC1(C(=O)O)CCC(C)CC1,7 +neg,test,104,NEG-C000651,CC(=O)NC1(C(=O)O)CCCC1,[M-H]-,501638,501640,170.08227,6,20.0,CC(=O)NC1(C(=O)O)CCCC1,7 +neg,test,105,NEG-C000655,CC(=O)NC1=NN(C(C)=O)C(C)(c2ccccc2)S1,[M-H]-,43507,43509,276.08122,16,60.0,CC(=O)NC1=NN(C(C)=O)C(C)(c2ccccc2)S1,4 +neg,test,106,NEG-C000668,CC(=O)NCC(=O)N1CCN(c2cc(C(F)(F)F)ncn2)CC1,[M-H]-,45205,45207,330.11833,7,45.0,CC(=O)NCC(=O)N1CCN(c2cc(C(F)(F)F)ncn2)CC1,6 +neg,test,107,NEG-C000676,CC(=O)NCC1CCn2ncc(C(=O)NS(=O)(=O)C3CCCCC3)c2C1,[M-H]-,196076,196078,381.1602,11,45.0,CC(=O)NCC1CCn2ncc(C(=O)NS(=O)(=O)C3CCCCC3)c2C1,6 +neg,test,108,NEG-C000685,CC(=O)NCCSc1c(-c2ccc(F)cc2)[nH]c2ccccc12,[M-H]-,206430,206432,327.09729,20,30.0,CC(=O)NCCSc1c(-c2ccc(F)cc2)[nH]c2ccccc12,7 +neg,test,109,NEG-C000686,CC(=O)NCCc1ccc(O)c(O)c1,[M-H]-,3898,3900,194.08227,12,20.0,CC(=O)NCCc1cc(O)c(O)cc1,4 +neg,test,110,NEG-C000688,CC(=O)NCCc1cnc[nH]1,[M-H]-,431252,431254,152.08294,7,30.0,CC(=O)NCCc1cnc[nH]1,4 +neg,test,111,NEG-C000693,CC(=O)NS(=O)(=O)c1ccc(-c2c(-c3ccccc3)noc2C)cc1,[M-H]-,204521,204523,355.0758,86,20.0,CC(=O)NS(=O)(=O)c1ccc(-c2c(-c3ccccc3)noc2C)cc1,7 +neg,test,112,NEG-C000697,CC(=O)NS(=O)(=O)c1cnn(-c2cccc(C(F)(F)F)c2)c1,[M-H]-,21760,21762,332.03222,16,60.0,CC(=O)NS(=O)(=O)c1cn(-c2cccc(C(F)(F)F)c2)nc1,7 +neg,test,113,NEG-C000698,CC(=O)N[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)CO,[M-H]-,502140,502142,220.08266,5,20.0,CC(=O)N[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)CO,3 +neg,test,114,NEG-C000706,CC(=O)N[C@@H](CC(C)C)c1nc(Cc2nncn2-c2ccccc2)no1,[M-H]-,226387,226389,353.17315,25,20.0,CC(=O)N[C@@H](CC(C)C)c1nc(Cc2nncn2-c2ccccc2)no1,4 +neg,test,115,NEG-C000711,CC(=O)N[C@@H](CCCN=C(N)N)C(=O)O,[M-H]-,436413,436415,215.11496,18,60.0,CC(=O)N[C@@H](CCCN=C(N)N)C(=O)O,4 +neg,test,116,NEG-C000715,CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,[M-H]-,42187,42189,245.09317,20,20.0,CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,7 +neg,test,117,NEG-C000731,CC(=O)N[C@H]1[C@H](O[C@H]2CC[C@@]3(C)C(CC[C@]4(C)C3CC=C3C5CC(C)(C)CC[C@]5(C(=O)O)[C@H](O)C[C@]34C)C2(C)C)O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,[M-H]-,423962,423964,938.51187,4,20.0,CC(=O)N[C@H]1[C@H](O[C@H]2CC[C@@]3(C)C(CC[C@]4(C)C3CC=C3C5CC(C)(C)CC[C@]5(C(=O)O)[C@H](O)C[C@]34C)C2(C)C)O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,2 +neg,test,118,NEG-C000734,CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(O)(C(=O)O)C[C@@H]1O,[M-H]-,18979,18981,308.0987,12,60.0,CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(O)(C(=O)O)C[C@@H]1O,15 +neg,test,119,NEG-C000744,CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I,[M-H]-,20766,20768,612.76237,6,20.0,CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I,7 +neg,test,120,NEG-C000756,CC(=O)Nc1cc(C2CC2)nn1C1CCS(=O)(=O)C1,[M-H]-,506029,506031,282.09179,89,20.0,CC(=O)Nc1cc(C2CC2)nn1C1CCS(=O)(=O)C1,4 +neg,test,121,NEG-C000757,CC(=O)Nc1cc(Cl)ccc1C(=O)O,[M-H]-,445094,445096,212.012,15,20.0,CC(=O)Nc1c(C(=O)O)ccc(Cl)c1,7 +neg,test,122,NEG-C000759,CC(=O)Nc1cc(NC(=O)Cc2cnn(-c3ccccc3)n2)ccc1Cl,[M-H]-,527768,527770,368.09198,17,20.0,CC(=O)Nc1c(Cl)ccc(NC(=O)Cc2nn(-c3ccccc3)nc2)c1,4 +neg,test,123,NEG-C000760,CC(=O)Nc1cc(NC(C)=O)cc(-c2nc3ccccc3[nH]2)c1,[M-H]-,466951,466953,307.12005,6,20.0,CC(=O)Nc1cc(NC(C)=O)cc(-c2nc3ccccc3[nH]2)c1,7 +neg,test,124,NEG-C000765,CC(=O)Nc1cc(S(=O)(=O)N2CCN(C3CC3)C(=O)C2)ccc1C,[M-H]-,145923,145925,350.118,47,60.0,CC(=O)Nc1c(C)ccc(S(=O)(=O)N2CCN(C3CC3)C(=O)C2)c1,7 +neg,test,125,NEG-C000766,CC(=O)Nc1cc(S(=O)(=O)NC(C)(C)CCC(=O)O)ccc1F,[M-H]-,73295,73297,345.0926,8,20.0,CC(=O)Nc1c(F)ccc(S(=O)(=O)NC(C)(C)CCC(=O)O)c1,7 +neg,test,126,NEG-C000777,CC(=O)Nc1ccc(C(=O)N2CCCC(c3cnn(C)c3)C2)cc1,[M-H]-,225448,225450,325.167,53,20.0,CC(=O)Nc1ccc(C(=O)N2CCCC(c3cnn(C)c3)C2)cc1,3 +neg,test,127,NEG-C000782,CC(=O)Nc1ccc(C(=O)NCCCN2CCOCC2)c(N2CCCCC2)c1,[M-H]-,326764,326766,387.24016,3,20.0,CC(=O)Nc1cc(N2CCCCC2)c(C(=O)NCCCN2CCOCC2)cc1,1 +neg,test,128,NEG-C000787,CC(=O)Nc1ccc(C(=O)Nc2ccc(F)cc2N)cc1,[M-H]-,87640,87642,286.09973,29,20.0,CC(=O)Nc1ccc(C(=O)Nc2c(N)cc(F)cc2)cc1,4 +neg,test,129,NEG-C000789,CC(=O)Nc1ccc(C(=O)Nc2cnn(CC3CCOCC3)c2)cc1,[M-H]-,225811,225813,341.16192,37,60.0,CC(=O)Nc1ccc(C(=O)Nc2cnn(CC3CCOCC3)c2)cc1,5 +neg,test,130,NEG-C000791,CC(=O)Nc1ccc(C(=O)O)cc1,[M-H]-,446548,446550,178.05097,8,60.0,CC(=O)Nc1ccc(C(=O)O)cc1,4 +neg,test,131,NEG-C000798,CC(=O)Nc1ccc(C2(C(=O)NCc3ccco3)CCC2)cc1,[M-H]-,217403,217405,311.14012,15,60.0,CC(=O)Nc1ccc(C2(C(=O)NCc3ccco3)CCC2)cc1,4 +neg,test,132,NEG-C000805,CC(=O)Nc1ccc(Cl)c(C(=O)O)c1,[M-H]-,445095,445097,212.012,8,20.0,CC(=O)Nc1cc(C(=O)O)c(Cl)cc1,2 +neg,test,133,NEG-C000812,CC(=O)Nc1ccc(NC(=O)CN2CC(=O)NC2=O)cc1,[M-H]-,42453,42455,289.09423,23,60.0,CC(=O)Nc1ccc(NC(=O)CN2CC(=O)NC2=O)cc1,4 +neg,test,134,NEG-C000815,CC(=O)Nc1ccc(NC(=O)CSc2nccn2C)cc1,[M-H]-,67084,67086,303.09212,12,20.0,CC(=O)Nc1ccc(NC(=O)CSc2nccn2C)cc1,4 +neg,test,135,NEG-C000817,CC(=O)Nc1ccc(NC(=O)Cn2nc(C(=O)N3CCCCC3)c3ccccc32)cc1,[M-H]-,355201,355203,418.18846,13,45.0,CC(=O)Nc1ccc(NC(=O)Cn2nc(C(=O)N3CCCCC3)c3ccccc32)cc1,7 +neg,test,136,NEG-C000826,CC(=O)Nc1ccc(O)c(O)c1,[M-H]-,439176,439178,166.05097,9,20.0,CC(=O)Nc1cc(O)c(O)cc1,4 +neg,test,137,NEG-C000827,CC(=O)Nc1ccc(OC2(C)OC(=O)c3ccccc3O2)cc1,[M-H]-,466265,466267,312.08775,27,20.0,CC(=O)Nc1ccc(OC2(C)OC(=O)c3ccccc3O2)cc1,4 +neg,test,138,NEG-C000831,CC(=O)Nc1ccc(S(=O)(=O)N2CC(N3CCCC3)C2)cc1,[M-H]-,108758,108760,322.12309,14,60.0,CC(=O)Nc1ccc(S(=O)(=O)N2CC(N3CCCC3)C2)cc1,5 +neg,test,139,NEG-C000843,CC(=O)Nc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1,[M-H]-,171831,171833,361.08637,25,20.0,CC(=O)Nc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1,7 +neg,test,140,NEG-C000860,CC(=O)Nc1cccc(/C(C)=N/NC(=O)c2c(-c3ccccc3Cl)noc2C)c1,[M-H]-,541416,541418,409.10729,40,20.0,CC(=O)Nc1cccc(/C(C)=N/NC(=O)c2c(-c3ccccc3Cl)noc2C)c1,7 +neg,test,141,NEG-C000861,CC(=O)Nc1cccc(C(=O)O)c1C,[M-H]-,1889,1891,192.06662,18,20.0,CC(=O)Nc1cccc(C(=O)O)c1C,4 +neg,test,142,NEG-C000877,CC(=O)Nc1cccc(OC(=O)N(c2ccccc2)c2ccccc2)c1,[M-H]-,305434,305436,345.12447,3,20.0,CC(=O)Nc1cccc(OC(=O)N(c2ccccc2)c2ccccc2)c1,4 +neg,test,143,NEG-C000890,CC(=O)Nc1cn[nH]c1C1CCCN(C(=O)Cc2coc3cc(C)c(C(C)C)cc23)C1,[M-H]-,370313,370315,421.22451,28,20.0,CC(=O)Nc1c(C2CCCN(C(=O)Cc3coc4c3cc(C(C)C)c(C)c4)C2)[nH]nc1,4 +neg,test,144,NEG-C000904,CC(=O)Nc1nc(C)c(-c2csc(Nc3ccccc3)n2)s1,[M-H]-,88611,88613,329.05363,8,60.0,CC(=O)Nc1nc(C)c(-c2csc(Nc3ccccc3)n2)s1,4 +neg,test,145,NEG-C000913,CC(=O)Nc1ncc([N+](=O)[O-])s1,[M-H]-,500643,500645,185.99789,36,20.0,CC(=O)Nc1ncc([N+](=O)[O-])s1,7 +neg,test,146,NEG-C000915,CC(=O)Nc1nnc(CCCCCc2nnc(NC(C)=O)s2)s1,[M-H]-,452425,452427,353.08599,10,20.0,CC(=O)Nc1nnc(CCCCCc2nnc(NC(C)=O)s2)s1,4 +neg,test,147,NEG-C000917,CC(=O)Nc1onc(C)c1-c1ccc(C)c(S(=O)(=O)NCc2ccc(Br)cc2)c1,[M-H]-,281157,281159,476.02851,139,20.0,CC(=O)Nc1onc(C)c1-c1ccc(C)c(S(=O)(=O)NCc2ccc(Br)cc2)c1,7 +neg,test,148,NEG-C000924,CC(=O)OC(C)(C)C(=O)Nc1ccc2c(c1)N(C)S(=O)(=O)N2C,[M-H]-,510725,510727,340.09727,64,20.0,CC(=O)OC(C)(C)C(=O)Nc1ccc2c(c1)N(C)S(=O)(=O)N2C,4 +neg,test,149,NEG-C000925,CC(=O)OC(C)(C)CCC(=O)C(C)(O)C1C(O)CC2(C)C3CC=C(C(C)(C)C(=O)O)C(CC(=O)O)C3(C)C(=O)CC12C,[M-H]-,411816,411818,591.31747,73,20.0,CC(=O)OC(C)(C)CCC(=O)C(C)(O)C1C(O)CC2(C)C3CC=C(C(C)(C)C(=O)O)C(CC(=O)O)C3(C)C(=O)CC12C,7 +neg,test,150,NEG-C000926,CC(=O)OC(C)C(C)C(=O)OC[C@@]12[C@H]3C[C@]4(C)C(=CC[C@@H]5[C@@]6(C)CC[C@H](O[C@@H]7O[C@H](C(=O)O)[C@@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(CO)[C@@H]6CC[C@]54C)[C@@H]1CC(C)(C)[C@H](O3)[C@@H]2O,[M-H]-,425855,425857,1099.53306,4,20.0,CC(=O)OC(C)C(C)C(=O)OC[C@@]12[C@H]3C[C@]4(C)C(=CC[C@@H]5[C@@]6(C)CC[C@H](O[C@@H]7O[C@H](C(=O)O)[C@@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(CO)[C@@H]6CC[C@]54C)[C@@H]1CC(C)(C)[C@H](O3)[C@@H]2O,3 +neg,test,151,NEG-C000928,CC(=O)OC(C)C(O)(Cc1ccc(O)cc1)C(=O)OCc1ccc(OC2OC(CO)C(O)C(O)C2O)cc1,[M-H]-,388356,388358,535.1821,19,60.0,CC(=O)OC(C)C(O)(Cc1ccc(O)cc1)C(=O)OCc1ccc(OC2OC(CO)C(O)C(O)C2O)cc1,7 +neg,test,152,NEG-C000937,CC(=O)OC1C(O)C(C)(O)C(/C=C/C(=O)O)C2(C)CCCC(C)(C)C12,[M-H]-,272493,272495,353.19696,14,30.0,CC(=O)OC1C(O)C(C)(O)C(/C=C/C(=O)O)C2(C)CCCC(C)(C)C12,4 +neg,test,153,NEG-C000942,CC(=O)OC1C(OC(=O)C(C)C)C2(CO)C(CC1(C)C)C1=CCC3C4(C)CCC(OC5OC(C)C(OC6OC(C(=O)O)C(O)C(OC7OC(CO)C(O)C(O)C7OC7OC(CO)C(O)C(O)C7O)C6O)C(O)C5O)C(C)(C)C4CCC3(C)C1(C)C(O)C2O,[M-H]-,428056,428058,1263.60154,9,60.0,CC(=O)OC1C(OC(=O)C(C)C)C2(CO)C(CC1(C)C)C1=CCC3C4(C)CCC(OC5OC(C)C(OC6OC(C(=O)O)C(O)C(OC7OC(CO)C(O)C(O)C7OC7OC(CO)C(O)C(O)C7O)C6O)C(O)C5O)C(C)(C)C4CCC3(C)C1(C)C(O)C2O,4 +neg,test,154,NEG-C000943,CC(=O)OC1C(OC2C(C)OC(Oc3cc(O)c(C4OCC(O)C(O)C4OC4OC(C)C(O)C(O)C4O)c(O)c3C(=O)CCc3ccc(O)cc3)C(OC(=O)/C=C/c3ccc(O)cc3)C2O)OC(C)C(O)C1O,[M-H]-,424434,424436,1031.34018,38,20.0,CC(=O)OC1C(OC2C(C)OC(Oc3c(C(=O)CCc4ccc(O)cc4)c(O)c(C4OCC(O)C(O)C4OC4OC(C)C(O)C(O)C4O)c(O)c3)C(OC(=O)/C=C/c3ccc(O)cc3)C2O)OC(C)C(O)C1O,7 +neg,test,155,NEG-C000955,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,[M-H]-,547991,547993,401.19696,3,20.0,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,1 +neg,test,156,NEG-C000960,CC(=O)OCC1=C[C@H](O)[C@@H]2C(C(=O)O)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12,[M-H]-,232558,232560,431.1195,35,20.0,CC(=O)OCC1=C[C@H](O)[C@@H]2C(C(=O)O)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12,4 +neg,test,157,NEG-C000963,CC(=O)OCCc1c(C)c2c(=O)[nH]c3ccccc3c2oc1=O,[M-H]-,466294,466296,312.08775,3,20.0,CC(=O)OCCc1c(C)c2c(oc1=O)c1ccccc1[nH]c2=O,1 +neg,test,158,NEG-C000964,CC(=O)OCCc1ccc(O)c(O)c1,[M-H]-,2997,2999,195.06628,7,15.0,CC(=O)OCCc1cc(O)c(O)cc1,3 +neg,test,159,NEG-C000966,CC(=O)OC[C@@H](CO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)OC(=O)/C=C/c1ccc(O)cc1,[M-H]-,297242,297244,441.14024,79,20.0,CC(=O)OC[C@@H](CO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)OC(=O)/C=C/c1ccc(O)cc1,7 +neg,test,160,NEG-C000967,CC(=O)OC[C@@]12[C@H](O)C[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@](C)(CO)C5CC[C@]43C)[C@@H]1CC(C)(C)[C@@H](OC(C)=O)[C@@H]2O,[M-H]-,425526,425528,1089.51233,12,20.0,CC(=O)OC[C@@]12[C@H](O)C[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@](C)(CO)C5CC[C@]43C)[C@@H]1CC(C)(C)[C@@H](OC(C)=O)[C@@H]2O,7 +neg,test,161,NEG-C000971,CC(=O)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@@H]1O,[M-H]-,351687,351689,505.09877,150,20.0,CC(=O)OC[C@H]1O[C@@H](Oc2c(-c3cc(O)c(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@@H]1O,7 +neg,test,162,NEG-C000977,CC(=O)O[C@@H]1C(=O)C2=C(C(=O)C[C@H]3C(C)(C)C(=O)CC[C@]23C)[C@]2(C)C(=O)C[C@H]([C@H](C)CC(=O)CC(C)C(=O)O)[C@@]12C,[M-H]-,411383,411385,569.27561,7,20.0,CC(=O)O[C@@H]1C(=O)C2=C(C(=O)C[C@H]3C(C)(C)C(=O)CC[C@]23C)[C@]2(C)C(=O)C[C@H]([C@H](C)CC(=O)CC(C)C(=O)O)[C@@]12C,7 +neg,test,163,NEG-C000980,CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2C(=O)C=C2[C@@H]4[C@@H](C)[C@H](C)CC[C@]4(C)CC[C@]23C)[C@@]1(C)C(=O)O,[M-H]-,411836,411838,511.3429,5,20.0,CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2C(=O)C=C2[C@@H]4[C@@H](C)[C@H](C)CC[C@]4(C)CC[C@]23C)[C@@]1(C)C(=O)O,3 +neg,test,164,NEG-C000986,CC(=O)O[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2c(-c3ccc(O)cc3)oc3cc(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)cc(O)c3c2=O)O[C@H]1C,[M-H]-,402922,402924,619.16684,4,30.0,CC(=O)O[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2c(-c3ccc(O)cc3)oc3cc(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)cc(O)c3c2=O)O[C@H]1C,7 +neg,test,165,NEG-C000987,CC(=O)O[C@@H]1[C@@H](O)[C@H](C)O[C@@H](O[C@H]2[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4OC(C)=O)[C@@H]3[C@@]3(CO)O[C@@H]23)[C@@H]1OC(=O)/C=C/c1ccc(O)cc1,[M-H]-,414033,414035,737.22984,21,20.0,CC(=O)O[C@@H]1[C@@H](O)[C@H](C)O[C@@H](O[C@H]2[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4OC(C)=O)[C@@H]3[C@@]3(CO)O[C@@H]23)[C@@H]1OC(=O)/C=C/c1ccc(O)cc1,4 +neg,test,166,NEG-C000992,CC(=O)O[C@@H]1[C@H](OC(C)=O)C[C@@]2(C)C(CC[C@@H](C)[C@]23Cc2c(O)cc4c(c2O3)CN([C@@H](CCC(=O)O)C(=O)O)C4=O)C1(C)C,[M-H]-,411196,411198,614.26068,18,60.0,CC(=O)O[C@@H]1[C@H](OC(C)=O)C[C@@]2(C)C(CC[C@@H](C)[C@]23Cc2c(O)cc4C(=O)N([C@@H](CCC(=O)O)C(=O)O)Cc4c2O3)C1(C)C,4 +neg,test,167,NEG-C001000,CC(=O)O[C@H](C)[C@H]1[C@@](C)(O)CC(=O)[C@]23O[C@]12C(=O)c1ccc(-c2ccc4c(c2O)[C@@H](O)[C@@]25O[C@]2(C4=O)[C@@H]([C@@H](C)OC(C)=O)[C@@](C)(O)CC5=O)c(O)c1[C@H]3O,[M-H]-,417740,417742,749.20871,61,60.0,CC(=O)O[C@H](C)[C@H]1[C@@](C)(O)CC(=O)[C@]23O[C@]12C(=O)c1c(c(O)c(-c2c(O)c4c(cc2)C(=O)[C@]25O[C@]2(C(=O)C[C@](C)(O)[C@@H]5[C@@H](C)OC(C)=O)[C@@H]4O)cc1)[C@H]3O,3 +neg,test,168,NEG-C001010,CC(=O)O[C@H]1[C@H](C)[C@@H](O)[C@H]2[C@@H]1C=C(C(=O)O)[C@H]1C[C@@H]3[C@H]([C@H]21)[C@H]1C(=O)O[C@@H]2CC[C@@]3(C)O[C@]1(O)[C@@H]2C,[M-H]-,389091,389093,489.21301,8,45.0,CC(=O)O[C@H]1[C@H](C)[C@@H](O)[C@H]2[C@@H]1C=C(C(=O)O)[C@H]1C[C@@H]3[C@H]([C@H]21)[C@H]1C(=O)O[C@@H]2CC[C@@]3(C)O[C@]1(O)[C@@H]2C,3 +neg,test,169,NEG-C001018,CC(=O)Oc1cc2c(cc1Cl)C(c1ccccc1C(=O)O)c1cc(Cl)c(OC(C)=O)cc1O2,[M-H]-,548403,548405,485.02003,66,20.0,CC(=O)Oc1c(Cl)cc2c(c1)Oc1cc(OC(C)=O)c(Cl)cc1C2c1ccccc1C(=O)O,4 +neg,test,170,NEG-C001025,CC(=O)Oc1cccc2c1C(=O)c1c(OC(C)=O)cc(C(=O)O)cc1C2=O,[M-H]-,532312,532314,367.04594,44,20.0,CC(=O)Oc1cccc2c1C(=O)c1c(cc(C(=O)O)cc1OC(C)=O)C2=O,12 +neg,test,171,NEG-C001027,CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1,[M-H]-,35382,35384,306.01902,25,15.0,CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1,7 +neg,test,172,NEG-C001038,CC(=O)c1c(C)cc2cccc(O)c2c1O,[M-H]-,39060,39062,215.07137,23,60.0,CC(=O)c1c(C)cc2cccc(O)c2c1O,5 +neg,test,173,NEG-C001040,CC(=O)c1c(C)nc(SCC(N)=O)c(C#N)c1-c1ccc(Cl)cc1,[M-H]-,158795,158797,358.04225,120,20.0,CC(=O)c1c(C)nc(SCC(N)=O)c(C#N)c1-c1ccc(Cl)cc1,4 +neg,test,174,NEG-C001052,CC(=O)c1c(O)cc2cccc3c2c1CC(C)(O)O3,[M-H]-,88746,88748,257.08193,117,20.0,CC(=O)c1c(O)cc2cccc3OC(C)(O)Cc1c32,4 +neg,test,175,NEG-C001053,CC(=O)c1c(O)cccc1O,[M-H]-,438523,438525,151.04007,43,45.0,CC(=O)c1c(O)cccc1O,7 +neg,test,176,NEG-C001065,CC(=O)c1ccc(CCNS(=O)(=O)c2cccc(Cl)c2C)s1,[M-H]-,92418,92420,356.01874,25,20.0,CC(=O)c1ccc(CCNS(=O)(=O)c2c(C)c(Cl)ccc2)s1,7 +neg,test,177,NEG-C001069,CC(=O)c1ccc(NC(=O)CSc2ncccc2C(=O)O)cc1,[M-H]-,515964,515966,329.06015,52,60.0,CC(=O)c1ccc(NC(=O)CSc2ncccc2C(=O)O)cc1,7 +neg,test,178,NEG-C001070,CC(=O)c1ccc(NC(=O)Cn2nc3c(cc2=O)CCCC3)cc1,[M-H]-,213666,213668,324.13537,11,20.0,CC(=O)c1ccc(NC(=O)Cn2nc3c(cc2=O)CCCC3)cc1,4 +neg,test,179,NEG-C001071,CC(=O)c1ccc(NC(=O)c2c[nH]c3ccc(Cl)cc3c2=O)cc1,[M-H]-,198835,198837,339.05419,9,20.0,CC(=O)c1ccc(NC(=O)c2c[nH]c3ccc(Cl)cc3c2=O)cc1,5 +neg,test,180,NEG-C001091,CC(=O)c1cccc(NC(=O)C2(c3ccc(Cl)cc3)CCCC2)c1,[M-H]-,281575,281577,340.11098,19,20.0,CC(=O)c1cccc(NC(=O)C2(c3ccc(Cl)cc3)CCCC2)c1,7 +neg,test,181,NEG-C001098,CC(=O)c1cccc(NC(=O)Cn2nc(-c3cc(C)ccc3C)c3c(c2=O)CCCC3)c1,[M-H]-,495733,495735,428.19797,18,60.0,CC(=O)c1cc(NC(=O)Cn2nc(-c3c(C)ccc(C)c3)c3c(CCCC3)c2=O)ccc1,7 +neg,test,182,NEG-C001100,CC(=O)c1cccc(NC(=O)Nc2cccc(-c3ccc(N4CCCC4)nn3)c2)c1,[M-H]-,352691,352693,400.1779,7,15.0,CC(=O)c1cc(NC(=O)Nc2cccc(-c3nnc(N4CCCC4)cc3)c2)ccc1,4 +neg,test,183,NEG-C001116,CC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1NC1CCC(CN(C)C)CC1,[M-H]-,378692,378694,485.15166,20,20.0,CC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1NC1CCC(CN(C)C)CC1,5 +neg,test,184,NEG-C001121,CC(=O)c1sc(NC(=O)c2ccnn2C)nc1-c1ccccc1,[M-H]-,516056,516058,325.07647,9,20.0,CC(=O)c1sc(NC(=O)c2ccnn2C)nc1-c1ccccc1,5 +neg,test,185,NEG-C001127,CC(C(=O)N1CC(=O)Nc2cc(C(F)(F)F)ccc21)N1CCCC2(CCN(C)CC2)C1,[M-H]-,344091,344093,437.21699,3,20.0,CC(C(=O)N1CC(=O)Nc2c1ccc(C(F)(F)F)c2)N1CCCC2(CCN(C)CC2)C1,4 +neg,test,186,NEG-C001129,CC(C(=O)N1CCCC1CC(=O)O)n1cccn1,[M-H]-,30301,30303,250.11972,5,20.0,CC(C(=O)N1CCCC1CC(=O)O)n1cccn1,3 +neg,test,187,NEG-C001141,CC(C(=O)N[C@H](CO)C(C)C)c1ccc2c(c1)[nH]c1ccc(Cl)cc12,[M-H]-,288742,288744,357.13753,11,45.0,CC(C(=O)N[C@H](CO)C(C)C)c1cc2c(cc1)c1c(ccc(Cl)c1)[nH]2,4 +neg,test,188,NEG-C001142,CC(C(=O)N[C@H]1c2ccccc2C[C@H]1O)S(C)(=O)=O,[M-H]-,47949,47951,282.08055,79,20.0,CC(C(=O)N[C@H]1c2ccccc2C[C@H]1O)S(C)(=O)=O,4 +neg,test,189,NEG-C001143,CC(C(=O)Nc1cc(C#N)ccc1CCCC(=O)O)c1ccc(F)c2ccccc12,[M-H]-,362908,362910,403.14634,20,20.0,CC(C(=O)Nc1c(CCCC(=O)O)ccc(C#N)c1)c1ccc(F)c2ccccc12,6 +neg,test,190,NEG-C001151,CC(C(=O)Nc1cccc(-n2ccc(C(=O)O)n2)c1)S(C)(=O)=O,[M-H]-,64429,64431,336.06597,21,30.0,CC(C(=O)Nc1cc(-n2ccc(C(=O)O)n2)ccc1)S(C)(=O)=O,7 +neg,test,191,NEG-C001154,CC(C(=O)Nc1ccccc1C#N)N1C(=O)c2ccccc2C1=O,[M-H]-,199248,199250,318.08841,8,60.0,CC(C(=O)Nc1ccccc1C#N)N1C(=O)c2ccccc2C1=O,7 +neg,test,192,NEG-C001168,CC(C(=O)O)N(Cc1cccnc1)S(=O)(=O)c1ccsc1,[M-H]-,42268,42270,325.03222,17,30.0,CC(C(=O)O)N(Cc1cnccc1)S(=O)(=O)c1cscc1,4 +neg,test,193,NEG-C001169,CC(C(=O)O)N1C(=O)CCC1=O,[M-H]-,434666,434668,170.04588,12,20.0,CC(C(=O)O)N1C(=O)CCC1=O,4 +neg,test,194,NEG-C001170,CC(C(=O)O)N1CCN(C(=O)OC(C)(C)C)CC1,[M-H]-,33348,33350,257.15068,4,30.0,CC(C(=O)O)N1CCN(C(=O)OC(C)(C)C)CC1,4 +neg,test,195,NEG-C001183,CC(C(=O)O)n1cnc2ccccc21,[M-H]-,299,301,189.06695,7,20.0,CC(C(=O)O)n1cnc2ccccc21,11 +neg,test,196,NEG-C001184,CC(C(=O)O)n1nc(C(F)(F)F)c2c1CCC2,[M-H]-,1234,1236,247.06999,25,20.0,CC(C(=O)O)n1nc(C(F)(F)F)c2c1CCC2,7 +neg,test,197,NEG-C001188,CC(C)(/C=C(\C#N)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3F)c3c(N)ncnc32)C1)N1CCN(C2COC2)CC1,[M-H]-,555452,555454,664.31654,31,20.0,CC(C)(/C=C(\C#N)C(=O)N1CCC[C@@H](n2nc(-c3c(F)cc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1)N1CCN(C2COC2)CC1,4 +neg,test,198,NEG-C001192,CC(C)(C(=O)NCC(F)(F)C(F)(F)F)C(=O)N[C@@H]1C(=O)Nc2ccccc2-c2ccccc21,[M-H]-,331192,331194,468.13521,40,60.0,CC(C)(C(=O)NCC(F)(F)C(F)(F)F)C(=O)N[C@@H]1C(=O)Nc2ccccc2-c2ccccc21,7 +neg,test,199,NEG-C001196,CC(C)(C(=O)Nc1ccc(CC2NC(=O)NC2=O)cc1)c1ccccc1,[M-H]-,482685,482687,350.15102,15,20.0,CC(C)(C(=O)Nc1ccc(CC2NC(=O)NC2=O)cc1)c1ccccc1,4 +neg,test,200,NEG-C001197,CC(C)(C(=O)O)C(=O)N1CCn2c(Cc3ccccc3F)nnc2C1,[M-H]-,174995,174997,345.13684,10,20.0,CC(C)(C(=O)O)C(=O)N1CCn2c(Cc3ccccc3F)nnc2C1,4 +neg,test,201,NEG-C001206,CC(C)(C(=O)O)n1cc(Cl)cn1,[M-H]-,434096,434098,187.02798,6,20.0,CC(C)(C(=O)O)n1cc(Cl)cn1,5 +neg,test,202,NEG-C001215,CC(C)(C)C(=O)N1CCN(C(=O)Nc2cnns2)CC1,[M-H]-,32210,32212,296.11867,53,20.0,CC(C)(C)C(=O)N1CCN(C(=O)Nc2cnns2)CC1,7 +neg,test,203,NEG-C001218,CC(C)(C)C(=O)NC1CCC(C(=O)O)CC1,[M-H]-,33194,33196,226.14487,25,20.0,CC(C)(C)C(=O)NC1CCC(C(=O)O)CC1,7 +neg,test,204,NEG-C001221,CC(C)(C)C(=O)NCCCC(=O)O,[M-H]-,502569,502571,186.11357,17,20.0,CC(C)(C)C(=O)NCCCC(=O)O,4 +neg,test,205,NEG-C001223,CC(C)(C)C(=O)NCc1ccc(Cl)c(C(=O)O)c1,[M-H]-,507671,507673,268.07459,6,20.0,CC(C)(C)C(=O)NCc1cc(C(=O)O)c(Cl)cc1,5 +neg,test,206,NEG-C001226,CC(C)(C)C(=O)N[C@@H](C(=O)O)c1ccc(O)cc1,[M-H]-,47898,47900,250.10848,6,60.0,CC(C)(C)C(=O)N[C@@H](C(=O)O)c1ccc(O)cc1,4 +neg,test,207,NEG-C001228,CC(C)(C)C(=O)Nc1ccc(F)c(C(=O)O)c1,[M-H]-,26606,26608,238.0885,10,15.0,CC(C)(C)C(=O)Nc1cc(C(=O)O)c(F)cc1,4 +neg,test,208,NEG-C001234,CC(C)(C)C(=O)Nc1nc(CC(=O)NCc2c(F)cccc2F)cs1,[M-H]-,174280,174282,366.10933,20,20.0,CC(C)(C)C(=O)Nc1nc(CC(=O)NCc2c(F)cccc2F)cs1,7 +neg,test,209,NEG-C001249,CC(C)(C)C1CCN(C(=O)c2nc3cncnc3[nH]c2=O)CC1,[M-H]-,146383,146385,314.16225,50,20.0,CC(C)(C)C1CCN(C(=O)c2nc3cncnc3[nH]c2=O)CC1,5 +neg,test,210,NEG-C001257,CC(C)(C)CC(=O)N1Cc2ccccc2CC1C(=O)O,[M-H]-,147111,147113,274.14487,16,60.0,CC(C)(C)CC(=O)N1Cc2ccccc2CC1C(=O)O,4 +neg,test,211,NEG-C001258,CC(C)(C)CC(=O)NC1(C(=O)O)CCC1,[M-H]-,18869,18871,212.12922,10,60.0,CC(C)(C)CC(=O)NC1(C(=O)O)CCC1,7 +neg,test,212,NEG-C001259,CC(C)(C)CC(=O)Nc1cc(-c2cccs2)nn1-c1nc(=O)cc(-c2ccccc2)[nH]1,[M-H]-,492138,492140,432.14997,12,20.0,CC(C)(C)CC(=O)Nc1cc(-c2cccs2)nn1-c1nc(=O)cc(-c2ccccc2)[nH]1,4 +neg,test,213,NEG-C001261,CC(C)(C)CC(C)(C)NC(=O)CSc1ncc(-c2ccccc2)[nH]1,[M-H]-,270431,270433,344.18021,18,45.0,CC(C)(C)CC(C)(C)NC(=O)CSc1ncc(-c2ccccc2)[nH]1,7 +neg,test,214,NEG-C001262,CC(C)(C)CC(C)(C)NC(=O)c1cc(-n2cnnc2)ccc1Cl,[M-H]-,189420,189422,333.14876,5,20.0,CC(C)(C)CC(C)(C)NC(=O)c1cc(-n2cnnc2)ccc1Cl,5 +neg,test,215,NEG-C001263,CC(C)(C)CC(C)(C)c1ccc(O)c(Cc2ccc(Cl)cc2Cl)c1,[M-H]-,543045,543047,363.1288,4,20.0,CC(C)(C)CC(C)(C)c1cc(Cc2c(Cl)cc(Cl)cc2)c(O)cc1,0 +neg,test,216,NEG-C001265,CC(C)(C)CC(CC(=O)O)NS(=O)(=O)c1ccccc1C#N,[M-H]-,105994,105996,323.1071,17,45.0,CC(C)(C)CC(CC(=O)O)NS(=O)(=O)c1ccccc1C#N,7 +neg,test,217,NEG-C001268,CC(C)(C)CC1CCCN1Cc1ccoc1C(=O)O,[M-H]-,113195,113197,264.16052,4,20.0,CC(C)(C)CC1CCCN1Cc1c(C(=O)O)occ1,3 +neg,test,218,NEG-C001277,CC(C)(C)Cc1cn[nH]c1CC(=O)O,[M-H]-,503158,503160,195.1139,3,60.0,CC(C)(C)Cc1c(CC(=O)O)[nH]nc1,4 +neg,test,219,NEG-C001288,CC(C)(C)NC(=O)C1CCN(c2nc(C(F)(F)F)cs2)C1,[M-H]-,48613,48615,320.10499,4,60.0,CC(C)(C)NC(=O)C1CCN(c2nc(C(F)(F)F)cs2)C1,4 +neg,test,220,NEG-C001290,CC(C)(C)NC(=O)CCc1ccc2nc(-c3ccccc3)[nH]c2c1,[M-H]-,289287,289289,320.17684,8,60.0,CC(C)(C)NC(=O)CCc1ccc2nc(-c3ccccc3)[nH]c2c1,3 +neg,test,221,NEG-C001293,CC(C)(C)NC(=O)CSc1nc(=O)c(-c2ccccc2)c(N)[nH]1,[M-H]-,143382,143384,331.12342,15,60.0,CC(C)(C)NC(=O)CSc1nc(=O)c(-c2ccccc2)c(N)[nH]1,15 +neg,test,222,NEG-C001294,CC(C)(C)NC(=O)Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2ncccc21,[M-H]-,542244,542246,409.15174,3,20.0,CC(C)(C)NC(=O)Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2ncccc21,4 +neg,test,223,NEG-C001300,CC(C)(C)NC(=O)Nc1ccc(Cl)c(C(=O)O)c1,[M-H]-,27414,27416,269.06984,21,20.0,CC(C)(C)NC(=O)Nc1cc(C(=O)O)c(Cl)cc1,5 +neg,test,224,NEG-C001302,CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O,[M-H]-,416099,416101,612.35553,24,20.0,CC(C)(C)NC(=O)[C@@H]1CN(Cc2cnccc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O,4 +neg,test,225,NEG-C001312,CC(C)(C)NS(=O)(=O)c1ccc(NC(=O)C2CCCO2)cc1,[M-H]-,110680,110682,325.12275,24,20.0,CC(C)(C)NS(=O)(=O)c1ccc(NC(=O)C2CCCO2)cc1,8 +neg,test,226,NEG-C001315,CC(C)(C)NS(=O)(=O)c1cncc(-c2cc(F)c3nc(N)nn3c2)c1,[M-H]-,458206,458208,363.1045,62,60.0,CC(C)(C)NS(=O)(=O)c1cncc(-c2cn3nc(N)nc3c(F)c2)c1,7 +neg,test,227,NEG-C001319,CC(C)(C)OC(=O)N1C2CCC1CC(C(=O)O)C2,[M-H]-,52597,52599,254.13978,5,20.0,CC(C)(C)OC(=O)N1C2CCC1CC(C(=O)O)C2,3 +neg,test,228,NEG-C001321,CC(C)(C)OC(=O)N1CC(C(=O)Nc2cccc(C(F)(F)F)c2)C1,[M-H]-,137295,137297,343.1275,78,20.0,CC(C)(C)OC(=O)N1CC(C(=O)Nc2cccc(C(F)(F)F)c2)C1,7 +neg,test,229,NEG-C001322,CC(C)(C)OC(=O)N1CC(C(=O)O)(C(F)F)C1,[M-H]-,4839,4841,250.08964,20,20.0,CC(C)(C)OC(=O)N1CC(C(=O)O)(C(F)F)C1,7 +neg,test,230,NEG-C001324,CC(C)(C)OC(=O)N1CC(C(=O)O)OC(C)(C)C1,[M-H]-,33271,33273,258.1347,11,20.0,CC(C)(C)OC(=O)N1CC(C(=O)O)OC(C)(C)C1,4 +neg,test,231,NEG-C001328,CC(C)(C)OC(=O)N1CC2(CC(=O)CC(=O)N2)C1,[M-H]-,31447,31449,253.11938,8,20.0,CC(C)(C)OC(=O)N1CC2(CC(=O)CC(=O)N2)C1,4 +neg,test,232,NEG-C001334,CC(C)(C)OC(=O)N1CC2CCCC2(C(=O)O)C1,[M-H]-,52602,52604,254.13978,15,20.0,CC(C)(C)OC(=O)N1CC2CCCC2(C(=O)O)C1,7 +neg,test,233,NEG-C001338,CC(C)(C)OC(=O)N1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)CC1,[M-H]-,299073,299075,375.19255,25,20.0,CC(C)(C)OC(=O)N1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)CC1,4 +neg,test,234,NEG-C001349,CC(C)(C)OC(=O)N1CCC2(CC1)C(=O)Nc1ccc(C(=O)O)cc12,[M-H]-,475348,475350,345.1456,104,20.0,CC(C)(C)OC(=O)N1CCC2(CC1)C(=O)Nc1ccc(C(=O)O)cc12,4 +neg,test,235,NEG-C001356,CC(C)(C)OC(=O)N1CCCC(C(=O)Nc2cnn(CC3COc4ccccc4O3)c2)C1,[M-H]-,359311,359313,441.21434,19,60.0,CC(C)(C)OC(=O)N1CCCC(C(=O)Nc2cnn(CC3COc4ccccc4O3)c2)C1,4 +neg,test,236,NEG-C001357,CC(C)(C)OC(=O)N1CCCC(CCC(=O)O)C1,[M-H]-,53405,53407,256.15543,5,20.0,CC(C)(C)OC(=O)N1CCCC(CCC(=O)O)C1,0 +neg,test,237,NEG-C001358,CC(C)(C)OC(=O)N1CCCC(c2nc3ccccc3[nH]2)C1,[M-H]-,470333,470335,300.17175,44,20.0,CC(C)(C)OC(=O)N1CCCC(c2nc3ccccc3[nH]2)C1,4 +neg,test,238,NEG-C001362,CC(C)(C)OC(=O)N1CCC[C@H](c2n[nH]c(=O)[nH]2)C1,[M-H]-,32675,32677,267.14627,16,20.0,CC(C)(C)OC(=O)N1CCC[C@H](c2n[nH]c(=O)[nH]2)C1,4 +neg,test,239,NEG-C001423,CC(C)(C)OC(=O)NC1(C(=O)O)Cc2ccc(F)cc2C1,[M-H]-,513903,513905,294.11471,11,20.0,CC(C)(C)OC(=O)NC1(C(=O)O)Cc2ccc(F)cc2C1,7 +neg,test,240,NEG-C001427,CC(C)(C)OC(=O)NCCNc1nc2cc(Cl)ccc2o1,[M-H]-,70889,70891,310.09639,22,20.0,CC(C)(C)OC(=O)NCCNc1nc2cc(Cl)ccc2o1,7 +neg,test,241,NEG-C001436,CC(C)(C)OC(=O)N[C@@H](CCC(F)(F)F)C(=O)O,[M-H]-,5150,5152,270.09587,18,20.0,CC(C)(C)OC(=O)N[C@@H](CCC(F)(F)F)C(=O)O,4 +neg,test,242,NEG-C001448,CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(N)=S,[M-H]-,75281,75283,279.11727,21,20.0,CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(N)=S,7 +neg,test,243,NEG-C001452,CC(C)(C)OC(=O)N[C@H](C(=O)O)c1ccc2ccccc2c1,[M-H]-,468880,468882,300.12413,18,15.0,CC(C)(C)OC(=O)N[C@H](C(=O)O)c1ccc2ccccc2c1,4 +neg,test,244,NEG-C001457,CC(C)(C)OC(=O)N[C@H](CC(=O)O)c1cccc(O)c1,[M-H]-,510941,510943,280.11905,13,20.0,CC(C)(C)OC(=O)N[C@H](CC(=O)O)c1cccc(O)c1,4 +neg,test,245,NEG-C001465,CC(C)(C)OC(=O)N[C@H](Cc1ccccc1C#N)C(=O)O,[M-H]-,99565,99567,289.11938,23,20.0,CC(C)(C)OC(=O)N[C@H](Cc1ccccc1C#N)C(=O)O,4 +neg,test,246,NEG-C001468,CC(C)(C)OC(=O)Nc1cc(C=O)cc(C(F)(F)F)c1,[M-H]-,41702,41704,288.0853,17,60.0,CC(C)(C)OC(=O)Nc1cc(C=O)cc(C(F)(F)F)c1,7 +neg,test,247,NEG-C001475,CC(C)(C)OC(=O)c1ccc(-n2[nH]cc(-n3ccnn3)c2=O)nc1,[M-H]-,94489,94491,327.12111,25,20.0,CC(C)(C)OC(=O)c1cnc(-n2[nH]cc(-n3ccnn3)c2=O)cc1,7 +neg,test,248,NEG-C001489,CC(C)(C)[C@@H]1NC(=O)O[C@@H]2CCC[C@H]2OC/C=C/C(F)(F)c2nc3ccccc3nc2O[C@@H]2C[C@@H](C(=O)N[C@]3(C(=O)NS(=O)(=O)C4(C)CC4)C[C@H]3C(F)F)N(C2)C1=O,[M-H]-,417942,417944,837.29103,10,30.0,CC(C)(C)[C@@H]1NC(=O)O[C@@H]2CCC[C@H]2OC/C=C/C(F)(F)c2nc3ccccc3nc2O[C@@H]2C[C@@H](C(=O)N[C@]3(C(=O)NS(=O)(=O)C4(C)CC4)C[C@H]3C(F)F)N(C2)C1=O,15 +neg,test,249,NEG-C001490,CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)C2(C)C,[M-H]-,359956,359958,498.23336,18,20.0,CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)C2(C)C,7 +neg,test,250,NEG-C001515,CC(C)(C)c1cc(NC(=O)c2csc3ccccc23)no1,[M-H]-,126937,126939,299.08597,7,30.0,CC(C)(C)c1cc(NC(=O)c2csc3ccccc23)no1,4 +neg,test,251,NEG-C001516,CC(C)(C)c1cc(Nc2ccc(C(N)=O)cc2)nc(C2CC2)n1,[M-H]-,475524,475526,309.17208,84,20.0,CC(C)(C)c1cc(Nc2ccc(C(N)=O)cc2)nc(C2CC2)n1,5 +neg,test,252,NEG-C001523,CC(C)(C)c1ccc(C(=O)NCC(=O)NC(C(=O)O)C2CC2)cc1,[M-H]-,231129,231131,331.16633,4,20.0,CC(C)(C)c1ccc(C(=O)NCC(=O)NC(C(=O)O)C2CC2)cc1,7 +neg,test,253,NEG-C001529,CC(C)(C)c1ccc(C(=O)NNC(=O)CCc2ccccc2)cc1,[M-H]-,292359,292361,323.1765,20,20.0,CC(C)(C)c1ccc(C(=O)NNC(=O)CCc2ccccc2)cc1,4 +neg,test,254,NEG-C001534,CC(C)(C)c1ccc(C2CC2C(=O)N/N=C/c2cccc(F)c2)cc1,[M-H]-,542395,542397,337.17217,11,20.0,CC(C)(C)c1ccc(C2CC2C(=O)N/N=C/c2cccc(F)c2)cc1,4 +neg,test,255,NEG-C001536,CC(C)(C)c1ccc(CN(C(=O)Nc2ccccc2)C2CCS(=O)(=O)C2)cc1,[M-H]-,343080,343082,399.17479,17,15.0,CC(C)(C)c1ccc(CN(C(=O)Nc2ccccc2)C2CCS(=O)(=O)C2)cc1,7 +neg,test,256,NEG-C001538,CC(C)(C)c1ccc(COC(=O)Nc2ccc(F)cc2)cc1,[M-H]-,530172,530174,300.14053,4,20.0,CC(C)(C)c1ccc(COC(=O)Nc2ccc(F)cc2)cc1,3 +neg,test,257,NEG-C001544,CC(C)(C)c1ccc(NC(=O)N2CCC(S(C)(=O)=O)C2)cc1,[M-H]-,464380,464382,323.14349,10,20.0,CC(C)(C)c1ccc(NC(=O)N2CCC(S(C)(=O)=O)C2)cc1,7 +neg,test,258,NEG-C001555,CC(C)(C)c1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)O)cc1,[M-H]-,263523,263525,360.1275,34,20.0,CC(C)(C)c1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)O)cc1,4 +neg,test,259,NEG-C001558,CC(C)(C)c1ccc(S(=O)(=O)NCc2ccc(C(=O)Nc3cccnc3)cc2)cc1,[M-H]-,354905,354907,422.15439,19,45.0,CC(C)(C)c1ccc(S(=O)(=O)NCc2ccc(C(=O)Nc3cnccc3)cc2)cc1,7 +neg,test,260,NEG-C001559,CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(-n3ccnc3)cc2)cc1,[M-H]-,256177,256179,354.12817,56,20.0,CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(-n3ccnc3)cc2)cc1,5 +neg,test,261,NEG-C001563,CC(C)(C)c1ccc(S(=O)(=O)Nc2cnn(C3CCOC3)c2)cc1,[M-H]-,190368,190370,348.13874,6,60.0,CC(C)(C)c1ccc(S(=O)(=O)Nc2cnn(C3CCOC3)c2)cc1,3 +neg,test,262,NEG-C001569,CC(C)(C)c1coc(CNC(=O)N2CCC[C@@H](C(=O)O)C2)n1,[M-H]-,112545,112547,308.16158,9,30.0,CC(C)(C)c1coc(CNC(=O)N2CCC[C@@H](C(=O)O)C2)n1,7 +neg,test,263,NEG-C001572,CC(C)(C)c1csc(CNc2nc(-c3cccnc3)nc3c2CCC3)n1,[M-H]-,290855,290857,364.16014,3,45.0,CC(C)(C)c1csc(CNc2nc(-c3cnccc3)nc3c2CCC3)n1,0 +neg,test,264,NEG-C001574,CC(C)(C)c1csc(NC(=O)CC2(n3cccc3)CCOCC2)n1,[M-H]-,233063,233065,346.15947,13,20.0,CC(C)(C)c1csc(NC(=O)CC2(n3cccc3)CCOCC2)n1,4 +neg,test,265,NEG-C001582,CC(C)(C)c1ncc(NC(=O)C2CCOCC2)cn1,[M-H]-,76660,76662,262.1561,64,20.0,CC(C)(C)c1ncc(NC(=O)C2CCOCC2)cn1,5 +neg,test,266,NEG-C001586,CC(C)(C)c1nn(-c2ccccc2)cc1C(=O)NC1CCN(C(N)=O)C1,[M-H]-,267638,267640,354.19355,32,20.0,CC(C)(C)c1nn(-c2ccccc2)cc1C(=O)NC1CCN(C(N)=O)C1,4 +neg,test,267,NEG-C001587,CC(C)(C)c1nnc(N2CCCC(NS(=O)(=O)C3CC3)C2)s1,[M-H]-,79429,79431,343.12679,7,60.0,CC(C)(C)c1nnc(N2CCCC(NS(=O)(=O)C3CC3)C2)s1,3 +neg,test,268,NEG-C001605,CC(C)(C)n1ncc2c(=O)[nH]c(NCC(O)COc3ccc(F)cc3)nc21,[M-H]-,224187,224189,374.16339,3,20.0,CC(C)(C)n1ncc2c1nc(NCC(O)COc1ccc(F)cc1)[nH]c2=O,7 +neg,test,269,NEG-C001614,CC(C)(CC1Cc2ccccc2C1)NC[C@@H](O)COc1cc(CCC(=O)O)ccc1C#N,[M-H]-,388076,388078,435.22893,10,20.0,CC(C)(CC1Cc2ccccc2C1)NC[C@@H](O)COc1c(C#N)ccc(CCC(=O)O)c1,4 +neg,test,270,NEG-C001616,CC(C)(CCCCCC(O)CCCCCC(C)(C)C(=O)O)C(=O)O,[M-H]-,273371,273373,343.249,3,60.0,CC(C)(CCCCCC(O)CCCCCC(C)(C)C(=O)O)C(=O)O,8 +neg,test,271,NEG-C001617,CC(C)(CCCCOCCCCC(C)(C)C(=O)O)C(=O)O,[M-H]-,155352,155354,301.20205,5,45.0,CC(C)(CCCCOCCCCC(C)(C)C(=O)O)C(=O)O,4 +neg,test,272,NEG-C001634,CC(C)(Cc1nc(-c2ccc(O)cn2)no1)C(=O)NC1=C(C(=O)O)CCCC1,[M-H]-,260545,260547,385.15174,14,60.0,CC(C)(Cc1nc(-c2ncc(O)cc2)no1)C(=O)NC1=C(C(=O)O)CCCC1,4 +neg,test,273,NEG-C001644,CC(C)(NC(=O)c1ccc(F)cc1)C(=O)O,[M-H]-,12855,12857,224.07285,5,60.0,CC(C)(NC(=O)c1ccc(F)cc1)C(=O)O,7 +neg,test,274,NEG-C001646,CC(C)(NC(=O)c1ccccc1)C(=O)O,[M-H]-,14853,14855,206.08227,11,20.0,CC(C)(NC(=O)c1ccccc1)C(=O)O,5 +neg,test,275,NEG-C001648,CC(C)(NS(=O)(=O)c1cccc(C(=O)O)c1)c1nccs1,[M-H]-,42274,42276,325.03222,31,20.0,CC(C)(NS(=O)(=O)c1cccc(C(=O)O)c1)c1nccs1,4 +neg,test,276,NEG-C001653,CC(C)(O)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1,[M-H]-,447796,447798,291.05982,150,20.0,CC(C)(O)C(=O)Nc1cc(C(F)(F)F)c([N+](=O)[O-])cc1,7 +neg,test,277,NEG-C001656,CC(C)(O)C1CC=C(C(=O)OCC2OC(Oc3c(O)cc(C(=O)O)cc3O)C(O)C(O)C2O)CC1,[M-H]-,359409,359411,497.16645,18,60.0,CC(C)(O)C1CC=C(C(=O)OCC2OC(Oc3c(O)cc(C(=O)O)cc3O)C(O)C(O)C2O)CC1,9 +neg,test,278,NEG-C001671,CC(C)(O)CS(=O)(=O)Nc1ccc2c(c1)CCN(C(=O)COc1cccnc1)C2,[M-H]-,295225,295227,418.14422,10,20.0,CC(C)(O)CS(=O)(=O)Nc1cc2c(cc1)CN(C(=O)COc1cnccc1)CC2,7 +neg,test,279,NEG-C001678,CC(C)(O)c1ccccc1-c1ccc2nc(/C=C/c3ccc(C(F)(F)F)cc3)[nH]c2c1,[M-H]-,373880,373882,421.15332,56,20.0,CC(C)(O)c1ccccc1-c1cc2c(cc1)nc(/C=C/c1ccc(C(F)(F)F)cc1)[nH]2,5 +neg,test,280,NEG-C001680,CC(C)(O)c1coc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)c1,[M-H]-,292729,292731,403.13332,20,30.0,CC(C)(O)c1coc(S(=O)(=O)NC(=O)Nc2c3CCCc3cc3c2CCC3)c1,4 +neg,test,281,NEG-C001684,CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(OC(=O)/C=C\c1ccc(O)cc1)C(=O)OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,[M-H]-,413114,413116,709.23492,24,60.0,CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(OC(=O)/C=C\c1ccc(O)cc1)C(=O)OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,7 +neg,test,282,NEG-C001685,CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1Cc2cc3ccc(=O)oc3c(O)c2O1,[M-H]-,293822,293824,423.12967,150,20.0,CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1Cc2c(O1)c(O)c1oc(=O)ccc1c2,4 +neg,test,283,NEG-C001704,CC(C)/C(=N\NS(=O)(=O)c1ccc(Br)cc1)c1cccs1,[M-H]-,62664,62666,384.96856,14,60.0,CC(C)/C(=N\NS(=O)(=O)c1ccc(Br)cc1)c1cccs1,7 +neg,test,284,NEG-C001705,CC(C)/C=C1\NC(=O)C(C(C)C)n2c1nc1c(O)cccc1c2=O,[M-H]-,221129,221131,326.15102,22,45.0,CC(C)/C=C1\NC(=O)C(C(C)C)n2c1nc1c(cccc1O)c2=O,3 +neg,test,285,NEG-C001707,CC(C)=CC1(O)C(=O)C(C)(C)C(=O)C(C)(C)C1O[C@@H]1O[C@H](COC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O,[M-H]-,552666,552668,567.20831,115,20.0,CC(C)=CC1(O)C(=O)C(C)(C)C(=O)C(C)(C)C1O[C@@H]1O[C@H](COC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O,4 +neg,test,286,NEG-C001709,CC(C)=CC1C[C@](C)(O)[C@@H]2[C@H]3CCC4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1,[M-H]-,556855,556857,1073.5538,30,20.0,CC(C)=CC1C[C@](C)(O)[C@@H]2[C@H]3CCC4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1,5 +neg,test,287,NEG-C001713,CC(C)=CCC/C(C)=C/CC/C(C)=C/Cc1c(O)cc(C)c(C=O)c1O,[M-H]-,360333,360335,355.22787,50,60.0,CC(C)=CCC/C(C)=C/CC/C(C)=C/Cc1c(O)cc(C)c(C=O)c1O,7 +neg,test,288,NEG-C001715,CC(C)=CCC/C(C)=C/CCC1(C)Oc2c(c(O)cc3c2CN(C(CCC(=O)O)C(=O)O)C3=O)CC1O,[M-H]-,400653,400655,514.24464,4,20.0,CC(C)=CCC/C(C)=C/CCC1(C)Oc2c3CN(C(CCC(=O)O)C(=O)O)C(=O)c3cc(O)c2CC1O,4 +neg,test,289,NEG-C001717,CC(C)=CCC/C(C)=C/CO[C@@H]1O[C@H](CO)[C@@H](OC(=O)/C=C/c2ccc(O)cc2)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H]1O,[M-H]-,409824,409826,607.276,43,20.0,CC(C)=CCC/C(C)=C/CO[C@@H]1O[C@H](CO)[C@@H](OC(=O)/C=C/c2ccc(O)cc2)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H]1O,7 +neg,test,290,NEG-C001725,CC(C)=CCC/C(C)=C/Cc1c(O)ccc2ccc(=O)oc12,[M-H]-,479963,479965,297.14962,11,20.0,CC(C)=CCC/C(C)=C/Cc1c2oc(=O)ccc2ccc1O,7 +neg,test,291,NEG-C001748,CC(C)=CCc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)CC(c1cc(O)cc(O)c1)O2,[M-H]-,550567,550569,423.18131,135,20.0,CC(C)=CCc1c(O)c(CC=C(C)C)c2OC(c3cc(O)cc(O)c3)CC(=O)c2c1O,4 +neg,test,292,NEG-C001763,CC(C)=CCc1c(O)cc2oc3cc(O)c(O)c(CCC(C)(C)O)c3c(=O)c2c1O,[M-H]-,356577,356579,413.16058,8,20.0,CC(C)=CCc1c(O)cc2oc3cc(O)c(O)c(CCC(C)(C)O)c3c(=O)c2c1O,5 +neg,test,293,NEG-C001766,CC(C)=CCc1c(O)ccc(C(=O)/C=C/c2ccc(O)cc2)c1O,[M-H]-,283874,283876,323.12888,5,20.0,CC(C)=CCc1c(O)ccc(C(=O)/C=C/c2ccc(O)cc2)c1O,7 +neg,test,294,NEG-C001768,CC(C)=CCc1c(O)ccc(C(=O)[C@@H]2[C@@H](c3c(O)cc(O)c4c(=O)c(CC=C(C)C)c(-c5ccc(O)cc5O)oc34)C=C(C)C[C@H]2c2ccc(O)cc2O)c1O,[M-H]-,422405,422407,759.28109,118,60.0,CC(C)=CCc1c(O)ccc(C(=O)[C@@H]2[C@@H](c3c(O)cc(O)c4c(=O)c(CC=C(C)C)c(-c5ccc(O)cc5O)oc34)C=C(C)C[C@H]2c2ccc(O)cc2O)c1O,7 +neg,test,295,NEG-C001777,CC(C)=CCc1c2c(c3occ(-c4ccc(O)c(O)c4)c(=O)c3c1O)C=CC(C)(C)O2,[M-H]-,376379,376381,419.15001,145,20.0,CC(C)=CCc1c2OC(C)(C)C=Cc2c2occ(-c3cc(O)c(O)cc3)c(=O)c2c1O,4 +neg,test,296,NEG-C001781,CC(C)=CCc1cc(-c2coc3c(CC=C(C)C)c(O)ccc3c2=O)ccc1O,[M-H]-,377758,377760,389.17583,6,60.0,CC(C)=CCc1c(O)ccc(-c2coc3c(ccc(O)c3CC=C(C)C)c2=O)c1,4 +neg,test,297,NEG-C001790,CC(C)=CCc1cc([C@@H]2CC(=O)c3ccc(O)c(CC=C(C)C)c3O2)ccc1O,[M-H]-,379333,379335,391.19148,8,20.0,CC(C)=CCc1cc([C@@H]2CC(=O)c3ccc(O)c(CC=C(C)C)c3O2)ccc1O,7 +neg,test,298,NEG-C001800,CC(C)C(=O)N1CCC(C(=O)NC2(c3ccc(F)cc3)CCOCC2)CC1,[M-H]-,543817,543819,375.20895,11,45.0,CC(C)C(=O)N1CCC(C(=O)NC2(c3ccc(F)cc3)CCOCC2)CC1,4 +neg,test,299,NEG-C001802,CC(C)C(=O)N1CCC(c2cn(C)c3ncc(NC(=O)c4cccc(C#N)c4)c(C(F)(F)F)c23)CC1,[M-H]-,384976,384978,496.19658,5,60.0,CC(C)C(=O)N1CCC(c2cn(C)c3ncc(NC(=O)c4cccc(C#N)c4)c(C(F)(F)F)c23)CC1,6 +neg,test,300,NEG-C001805,CC(C)C(=O)N1CCCN(C(=O)NC(C)C(F)(F)F)CC1,[M-H]-,52671,52673,308.15914,11,30.0,CC(C)C(=O)N1CCCN(C(=O)NC(C)C(F)(F)F)CC1,4 +neg,test,301,NEG-C001809,CC(C)C(=O)N1CCN(C(=O)NCc2cc(-c3ccc(F)cc3F)on2)CC1,[M-H]-,258199,258201,391.15872,8,20.0,CC(C)C(=O)N1CCN(C(=O)NCc2noc(-c3c(F)cc(F)cc3)c2)CC1,4 +neg,test,302,NEG-C001811,CC(C)C(=O)N1CCc2cc(Br)c(S(N)(=O)=O)cc21,[M-H]-,27244,27246,344.9914,20,60.0,CC(C)C(=O)N1CCc2cc(Br)c(S(N)(=O)=O)cc21,4 +neg,test,303,NEG-C001814,CC(C)C(=O)NC(=S)Nc1ccccc1C(=O)N1CCOCC1,[M-H]-,145794,145796,334.12309,17,60.0,CC(C)C(=O)NC(=S)Nc1ccccc1C(=O)N1CCOCC1,7 +neg,test,304,NEG-C001820,CC(C)C(=O)Nc1cc(C(=O)N2CCN(C3CCS(=O)(=O)C3)CC2)ccn1,[M-H]-,235435,235437,393.1602,17,45.0,CC(C)C(=O)Nc1nccc(C(=O)N2CCN(C3CCS(=O)(=O)C3)CC2)c1,4 +neg,test,305,NEG-C001824,CC(C)C(=O)Nc1ccc(-c2nc(-c3ccc(Cl)cc3)no2)cc1,[M-H]-,203212,203214,340.08583,12,45.0,CC(C)C(=O)Nc1ccc(-c2nc(-c3ccc(Cl)cc3)no2)cc1,7 +neg,test,306,NEG-C001834,CC(C)C(=O)Nc1cccc(NC(=O)c2cccc(-c3ncn[nH]3)c2)c1,[M-H]-,250174,250176,348.1466,5,60.0,CC(C)C(=O)Nc1cccc(NC(=O)c2cccc(-c3ncn[nH]3)c2)c1,5 +neg,test,307,NEG-C001836,CC(C)C(=O)Nc1nc(CC(=O)N2C[C@@H](F)C[C@H]2CO)cs1,[M-H]-,75213,75215,328.11367,118,20.0,CC(C)C(=O)Nc1nc(CC(=O)N2C[C@@H](F)C[C@H]2CO)cs1,7 +neg,test,308,NEG-C001837,CC(C)C(=O)Nc1nc2cc(NC(=O)C3CCN(S(=O)(=O)N4CCCC4)CC3)ccc2s1,[M-H]-,325432,325434,478.15882,22,20.0,CC(C)C(=O)Nc1nc2c(ccc(NC(=O)C3CCN(S(=O)(=O)N4CCCC4)CC3)c2)s1,3 +neg,test,309,NEG-C001838,CC(C)C(=O)Nc1nc2n(n1)C(c1ccc(F)cc1)CC(c1ccc(Cl)cc1)N2,[M-H]-,310080,310082,412.13459,4,20.0,CC(C)C(=O)Nc1nn2c(n1)NC(c1ccc(Cl)cc1)CC2c1ccc(F)cc1,7 +neg,test,310,NEG-C001839,CC(C)C(=O)Nc1ncc(-c2cc(C(F)F)nn2-c2c(Cl)cccc2Cl)s1,[M-H]-,158548,158550,429.01607,6,20.0,CC(C)C(=O)Nc1ncc(-c2cc(C(F)F)nn2-c2c(Cl)cccc2Cl)s1,7 +neg,test,311,NEG-C001843,CC(C)C(=O)OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(N)nc2=O)[C@H](OC(=O)C(C)C)[C@@H]1OC(=O)C(C)C,[M-H]-,325997,325999,493.20524,24,20.0,CC(C)C(=O)OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(N)nc2=O)[C@H](OC(=O)C(C)C)[C@@H]1OC(=O)C(C)C,7 +neg,test,312,NEG-C001846,CC(C)C(=O)c1c(O)cc(O)c(C(C2=C(O)C(C)(C)C(=O)C(C)(C)C2=O)C(C)C)c1O,[M-H]-,371594,371596,431.20753,13,20.0,CC(C)C(=O)c1c(O)cc(O)c(C(C2=C(O)C(C)(C)C(=O)C(C)(C)C2=O)C(C)C)c1O,7 +neg,test,313,NEG-C001853,CC(C)C(C(=O)Nc1c2c(nn1C)CSC2)n1cccc1,[M-H]-,106971,106973,303.12851,5,45.0,CC(C)C(C(=O)Nc1c2CSCc2nn1C)n1cccc1,13 +neg,test,314,NEG-C001856,CC(C)C(C(=O)O)N1C(=O)C2C3c4ccccc4C(Br)(c4ccccc43)C2C1=O,[M-H]-,348796,348798,452.05029,6,60.0,CC(C)C(C(=O)O)N1C(=O)C2C3c4ccccc4C(Br)(c4ccccc43)C2C1=O,7 +neg,test,315,NEG-C001868,CC(C)C(C)CC(=O)NS(=O)(=O)c1ccc2c(c1)OCO2,[M-H]-,74833,74835,312.09112,13,20.0,CC(C)C(C)CC(=O)NS(=O)(=O)c1cc2c(cc1)OCO2,7 +neg,test,316,NEG-C001869,CC(C)C(C)NC(=O)C1CCN(C(=O)c2cn[nH]n2)CC1,[M-H]-,455584,455586,292.1779,9,45.0,CC(C)C(C)NC(=O)C1CCN(C(=O)c2n[nH]nc2)CC1,11 +neg,test,317,NEG-C001870,CC(C)C(Cn1ccnn1)NC(=O)Cc1cccc2ccccc12,[M-H]-,259666,259668,321.17208,7,30.0,CC(C)C(Cn1ccnn1)NC(=O)Cc1cccc2ccccc12,7 +neg,test,318,NEG-C001873,CC(C)C(NC(=O)C1Cc2ccc(Cl)cc21)C(=O)O,[M-H]-,65518,65520,280.07459,35,20.0,CC(C)C(NC(=O)C1Cc2c1cc(Cl)cc2)C(=O)O,4 +neg,test,319,NEG-C001880,CC(C)C(NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)O,[M-H]-,151942,151944,276.16052,3,20.0,CC(C)C(NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)O,3 +neg,test,320,NEG-C001883,CC(C)C(NC(=O)c1ccccc1)C(=O)N/N=C/c1ccccc1,[M-H]-,255933,255935,322.1561,29,30.0,CC(C)C(NC(=O)c1ccccc1)C(=O)N/N=C/c1ccccc1,7 +neg,test,321,NEG-C001889,CC(C)C(Nc1nc2c(cnn2C)c(=O)[nH]1)c1ccc(Cl)cc1F,[M-H]-,129441,129443,348.10329,63,20.0,CC(C)C(Nc1nc2c(cnn2C)c(=O)[nH]1)c1c(F)cc(Cl)cc1,7 +neg,test,322,NEG-C001904,CC(C)C1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2nnc3ccccn23)CC1,[M-H]-,388540,388542,446.25615,14,30.0,CC(C)C1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2nnc3ccccn23)CC1,4 +neg,test,323,NEG-C001906,CC(C)C1CCC(C(=O)N[C@H](Cc2ccccc2)C(=O)NCc2cccnc2)CC1,[M-H]-,381465,381467,406.25,15,20.0,CC(C)C1CCC(C(=O)N[C@H](Cc2ccccc2)C(=O)NCc2cnccc2)CC1,4 +neg,test,324,NEG-C001911,CC(C)C1CCc2[nH]c(=O)c(C(=O)O)cc2C1,[M-H]-,47646,47648,234.11357,32,60.0,CC(C)C1CCc2c(cc(C(=O)O)c(=O)[nH]2)C1,7 +neg,test,325,NEG-C001919,CC(C)CC(=O)NCC(=O)O,[M-H]-,431880,431882,158.08227,8,60.0,CC(C)CC(=O)NCC(=O)O,4 +neg,test,326,NEG-C001926,CC(C)CC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cccc(F)c6)cncc5[nH]4)c3c2)c1,[M-H]-,401695,401697,504.19536,16,60.0,CC(C)CC(=O)Nc1cncc(-c2cc3c(cc2)[nH]nc3-c2nc3c(cncc3-c3cc(F)ccc3)[nH]2)c1,5 +neg,test,327,NEG-C001927,CC(C)CC(=O)Nc1n[nH]c2c1CN(C(=O)C1CCN(C)CC1)C2(C)C,[M-H]-,272772,272774,360.2405,4,20.0,CC(C)CC(=O)Nc1n[nH]c2c1CN(C(=O)C1CCN(C)CC1)C2(C)C,4 +neg,test,328,NEG-C001932,CC(C)CC(=O)n1cc(C(N)=O)c(=O)cc1C(O)c1ccccc1,[M-H]-,217868,217870,327.13503,57,20.0,CC(C)CC(=O)n1cc(C(N)=O)c(=O)cc1C(O)c1ccccc1,4 +neg,test,329,NEG-C001942,CC(C)CC(C(=O)Nc1nc(-c2cccnc2)cs1)n1cccc1,[M-H]-,219440,219442,339.12851,29,60.0,CC(C)CC(C(=O)Nc1nc(-c2cccnc2)cs1)n1cccc1,7 +neg,test,330,NEG-C001949,CC(C)CC(C)n1nccc1NC(=O)N1CC(C)C1,[M-H]-,79204,79206,263.18774,4,20.0,CC(C)CC(C)n1nccc1NC(=O)N1CC(C)C1,4 +neg,test,331,NEG-C001951,CC(C)CC(CN(C)C(=O)c1ccncc1Cl)NC(=O)c1ccncc1Cl,[M-H]-,257960,257962,407.10471,9,20.0,CC(C)CC(CN(C)C(=O)c1c(Cl)cncc1)NC(=O)c1c(Cl)cncc1,5 +neg,test,332,NEG-C001968,CC(C)CC(NS(=O)(=O)c1ccccc1[N+](=O)[O-])C(=O)O,[M-H]-,29670,29672,315.06563,69,20.0,CC(C)CC(NS(=O)(=O)c1ccccc1[N+](=O)[O-])C(=O)O,4 +neg,test,333,NEG-C001985,CC(C)CC1NC(=O)C(C)NC(=O)C(CC(C)C)OC(=O)CCCNC1=O,[M-H]-,273065,273067,382.23475,3,20.0,CC(C)CC1NC(=O)C(C)NC(=O)C(CC(C)C)OC(=O)CCCNC1=O,0 +neg,test,334,NEG-C001986,CC(C)CC1NC(=O)C(Cc2ccc(O)cc2)NC1=O,[M-H]-,105898,105900,275.14012,4,30.0,CC(C)CC1NC(=O)C(Cc2ccc(O)cc2)NC1=O,4 +neg,test,335,NEG-C001998,CC(C)CCNC(=O)C1(C)CCc2ccccc2C(=O)N1CCc1c[nH]c2ccccc12,[M-H]-,395006,395008,430.25,6,30.0,CC(C)CCNC(=O)C1(C)CCc2ccccc2C(=O)N1CCc1c[nH]c2ccccc12,7 +neg,test,336,NEG-C002015,CC(C)CN(C[C@@H](OP(=O)(O)O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1,[M-H]-,382282,382284,584.18371,10,20.0,CC(C)CN(C[C@@H](OP(=O)(O)O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1,28 +neg,test,337,NEG-C002016,CC(C)CN1C(=O)/C(=C/C(=O)O)c2cccc(F)c21,[M-H]-,61403,61405,262.0885,3,60.0,CC(C)CN1C(=O)/C(=C/C(=O)O)c2c1c(F)ccc2,4 +neg,test,338,NEG-C002020,CC(C)CN1CC(C(=O)Nc2nnc(-c3cccnc3)s2)CC1=O,[M-H]-,140177,140179,344.11867,28,45.0,CC(C)CN1CC(C(=O)Nc2nnc(-c3cccnc3)s2)CC1=O,12 +neg,test,339,NEG-C002025,CC(C)CN1CCN(C(=O)c2n[nH]nc2Nc2ccccc2F)CC1,[M-H]-,189760,189762,345.18446,45,60.0,CC(C)CN1CCN(C(=O)c2n[nH]nc2Nc2ccccc2F)CC1,7 +neg,test,340,NEG-C002029,CC(C)CNC(=O)C1CCN(C(=O)c2ccc(S(C)(=O)=O)nc2)CC1,[M-H]-,194725,194727,366.1493,9,20.0,CC(C)CNC(=O)C1CCN(C(=O)c2cnc(S(C)(=O)=O)cc2)CC1,4 +neg,test,341,NEG-C002030,CC(C)CNC(=O)Cn1cnc(-c2ccc(F)cc2)cc1=O,[M-H]-,134191,134193,302.13103,14,20.0,CC(C)CNC(=O)Cn1cnc(-c2ccc(F)cc2)cc1=O,3 +neg,test,342,NEG-C002038,CC(C)CNS(=O)(=O)c1ccc(-c2nnc(C3CC3)o2)o1,[M-H]-,47192,47194,310.0867,7,20.0,CC(C)CNS(=O)(=O)c1ccc(-c2nnc(C3CC3)o2)o1,4 +neg,test,343,NEG-C002039,CC(C)CNc1nc(C(=O)Nc2cccc3[nH]ccc23)cs1,[M-H]-,517997,517999,313.11286,15,20.0,CC(C)CNc1nc(C(=O)Nc2c3cc[nH]c3ccc2)cs1,3 +neg,test,344,NEG-C002042,CC(C)CS(=O)(=O)C1CN(C(=O)CNC(=O)c2ccccc2)C1,[M-H]-,463996,463998,337.12275,15,20.0,CC(C)CS(=O)(=O)C1CN(C(=O)CNC(=O)c2ccccc2)C1,7 +neg,test,345,NEG-C002045,CC(C)CS(=O)(=O)Nc1ccc2c(c1)CCCN2S(=O)(=O)c1ccccc1,[M-H]-,264467,264469,407.11047,9,15.0,CC(C)CS(=O)(=O)Nc1ccc2c(c1)CCCN2S(=O)(=O)c1ccccc1,7 +neg,test,346,NEG-C002067,CC(C)C[C@H](NC(=O)CNC(=O)c1cc(Cl)ccc1Cl)B(O)O,[M-H]-,72830,72832,359.07422,5,20.0,CC(C)C[C@H](NC(=O)CNC(=O)c1c(Cl)ccc(Cl)c1)B(O)O,10 +neg,test,347,NEG-C002075,CC(C)C[C@H](NC(=O)Cn1ncc2ccccc2c1=O)C(=O)O,[M-H]-,139139,139141,316.13028,64,20.0,CC(C)C[C@H](NC(=O)Cn1ncc2ccccc2c1=O)C(=O)O,4 +neg,test,348,NEG-C002089,CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O,[M-H]-,419004,419006,671.38141,30,20.0,CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O,4 +neg,test,349,NEG-C002091,CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O,[M-H]-,404084,404086,568.27767,41,60.0,CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O,4 +neg,test,350,NEG-C002095,CC(C)C[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)O,[M-H]-,458858,458860,273.12447,55,20.0,CC(C)C[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)O,4 +neg,test,351,NEG-C002103,CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]c(Br)c(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12,[M-H]-,498612,498614,652.214,9,30.0,CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5c6c(c(Br)[nH]c6ccc5)C[C@H]4N(C)C3)(C(C)C)C(=O)N12,4 +neg,test,352,NEG-C002109,CC(C)Cc1cc(-c2nn3c(CSC(C)C)nnc3s2)n[nH]1,[M-H]-,76307,76309,335.11181,65,20.0,CC(C)Cc1cc(-c2nn3c(CSC(C)C)nnc3s2)n[nH]1,7 +neg,test,353,NEG-C002117,CC(C)Cc1nc2ccc(NC(=O)C(C)n3cccc3)cc2[nH]1,[M-H]-,475499,475501,309.17208,16,60.0,CC(C)Cc1nc2ccc(NC(=O)C(C)n3cccc3)cc2[nH]1,3 +neg,test,354,NEG-C002135,CC(C)Cn1nc(CC(=O)NCCc2c[nH]c3ccc(Cl)cc23)c2ccccc2c1=O,[M-H]-,366211,366213,435.15933,15,30.0,CC(C)Cn1nc(CC(=O)NCCc2c[nH]c3c2cc(Cl)cc3)c2ccccc2c1=O,4 +neg,test,355,NEG-C002136,CC(C)Cn1ncc(C(=O)NC2CCN(c3ccc(Cl)cc3)C2=O)c1C(F)F,[M-H]-,254742,254744,409.12483,31,20.0,CC(C)Cn1ncc(C(=O)NC2CCN(c3ccc(Cl)cc3)C2=O)c1C(F)F,4 +neg,test,356,NEG-C002137,CC(C)Cn1ncc(C(=O)NCC2(O)CCCCCC2)c1C(F)F,[M-H]-,196295,196297,342.19986,76,20.0,CC(C)Cn1ncc(C(=O)NCC2(O)CCCCCC2)c1C(F)F,7 +neg,test,357,NEG-C002144,CC(C)Cn1nnc2c1CC(C(=O)O)CC2,[M-H]-,17915,17917,222.1248,3,60.0,CC(C)Cn1nnc2c1CC(C(=O)O)CC2,6 +neg,test,358,NEG-C002151,CC(C)N(CCCCOCC(=O)NS(C)(=O)=O)c1cnc(-c2ccccc2)c(-c2ccccc2)n1,[M-H]-,551538,551540,495.20715,32,20.0,CC(C)N(CCCCOCC(=O)NS(C)(=O)=O)c1cnc(-c2ccccc2)c(-c2ccccc2)n1,3 +neg,test,359,NEG-C002155,CC(C)N(Cc1ccccn1)S(=O)(=O)c1cc2c(cc1Cl)NC(=O)CO2,[M-H]-,170306,170308,394.06338,67,20.0,CC(C)N(Cc1ccccn1)S(=O)(=O)c1c(Cl)cc2NC(=O)COc2c1,7 +neg,test,360,NEG-C002165,CC(C)N1N=C(C(=O)O)CCC1=O,[M-H]-,435792,435794,183.07752,7,20.0,CC(C)N1N=C(C(=O)O)CCC1=O,4 +neg,test,361,NEG-C002183,CC(C)NC(=O)c1ccc(C(=O)O)cc1,[M-H]-,14862,14864,206.08227,4,60.0,CC(C)NC(=O)c1ccc(C(=O)O)cc1,4 +neg,test,362,NEG-C002188,CC(C)NCC(O)c1cc(O)cc(O)c1,[M-H]-,18285,18287,210.11357,10,20.0,CC(C)NCC(O)c1cc(O)cc(O)c1,9 +neg,test,363,NEG-C002197,CC(C)Nc1cc(-c2c[nH]c(C(=O)N[C@H](CO)c3cccc(Cl)c3)c2)c(Cl)cn1,[M-H]-,312140,312142,431.10471,3,20.0,CC(C)Nc1ncc(Cl)c(-c2c[nH]c(C(=O)N[C@H](CO)c3cc(Cl)ccc3)c2)c1,12 +neg,test,364,NEG-C002206,CC(C)OC(=O)c1ccc2c(c1)[nH]c(=O)n2-c1ccc(F)cc1,[M-H]-,161927,161929,313.0994,8,60.0,CC(C)OC(=O)c1ccc2c(c1)[nH]c(=O)n2-c1ccc(F)cc1,3 +neg,test,365,NEG-C002210,CC(C)OCCCN1C(=O)CCC1c1c[nH]c2ccccc12,[M-H]-,230605,230607,299.1765,7,60.0,CC(C)OCCCN1C(=O)CCC1c1c[nH]c2ccccc12,10 +neg,test,366,NEG-C002212,CC(C)OCCCNC(=O)Nc1sc2c(c1C(N)=O)CC(C)(C)OC2,[M-H]-,196606,196608,368.16495,29,20.0,CC(C)OCCCNC(=O)Nc1c(C(N)=O)c2c(COC(C)(C)C2)s1,7 +neg,test,367,NEG-C002217,CC(C)Oc1cc(C(=O)O)sc1Cl,[M-H]-,502401,502403,218.98882,8,60.0,CC(C)Oc1c(Cl)sc(C(=O)O)c1,15 +neg,test,368,NEG-C002223,CC(C)Oc1ccc(C(=O)NCC2(O)Cc3ccccc3C2)cc1,[M-H]-,291120,291122,324.16052,3,20.0,CC(C)Oc1ccc(C(=O)NCC2(O)Cc3ccccc3C2)cc1,4 +neg,test,369,NEG-C002224,CC(C)Oc1ccc(C(=O)NCCNC(=O)c2cnccn2)cc1,[M-H]-,469371,469373,327.14627,18,20.0,CC(C)Oc1ccc(C(=O)NCCNC(=O)c2cnccn2)cc1,7 +neg,test,370,NEG-C002225,CC(C)Oc1ccc(C(=O)NCCn2ncc3c(NCc4ccc(F)cc4)ncnc32)cc1,[M-H]-,366432,366434,447.19503,3,20.0,CC(C)Oc1ccc(C(=O)NCCn2ncc3c(NCc4ccc(F)cc4)ncnc32)cc1,7 +neg,test,371,NEG-C002227,CC(C)Oc1ccc(C(=O)Nc2ccc3ccccc3c2)cc1,[M-H]-,482188,482190,304.1343,3,20.0,CC(C)Oc1ccc(C(=O)Nc2ccc3ccccc3c2)cc1,3 +neg,test,372,NEG-C002244,CC(C)Oc1ncc(C(=O)O)cc1Cl,[M-H]-,558969,558971,214.02765,9,20.0,CC(C)Oc1c(Cl)cc(C(=O)O)cn1,7 +neg,test,373,NEG-C002259,CC(C)Sc1ccc(CC(=O)Nc2cc3c(cc2F)N(C)S(=O)(=O)N3C)cc1,[M-H]-,258450,258452,422.10139,21,60.0,CC(C)Sc1ccc(CC(=O)Nc2cc3c(cc2F)N(C)S(=O)(=O)N3C)cc1,7 +neg,test,374,NEG-C002261,CC(C)[C@@H](C(=O)NCCc1c[nH]c2ccccc12)n1nnc2ccccc2c1=O,[M-H]-,336575,336577,388.1779,22,30.0,CC(C)[C@@H](C(=O)NCCc1c[nH]c2ccccc12)n1nnc2ccccc2c1=O,4 +neg,test,375,NEG-C002279,CC(C)[C@H](N)C(=O)N[C@@H](C)C(=O)O,[M-H]-,436351,436353,187.10882,30,20.0,CC(C)[C@H](N)C(=O)N[C@@H](C)C(=O)O,7 +neg,test,376,NEG-C002281,CC(C)[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O,[M-H]-,511149,511151,263.14012,31,20.0,CC(C)[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O,4 +neg,test,377,NEG-C002283,CC(C)[C@H](N)C(=O)OCCOCn1cnc2c(=O)nc(N)[nH]c21,[M-H]-,508389,508391,323.14733,8,20.0,CC(C)[C@H](N)C(=O)OCCOCn1cnc2c1[nH]c(N)nc2=O,12 +neg,test,378,NEG-C002284,CC(C)[C@H](N=C(NS(=O)(=O)c1ccc(Cl)cc1)N1C[C@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1)C(N)=O,[M-H]-,391890,391892,570.11389,6,20.0,CC(C)[C@H](N=C(NS(=O)(=O)c1ccc(Cl)cc1)N1C[C@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1)C(N)=O,7 +neg,test,379,NEG-C002289,CC(C)[C@H](NC(=O)Cc1cn(C)c2ccccc12)c1nc2ccccc2[nH]1,[M-H]-,490434,490436,359.18774,6,20.0,CC(C)[C@H](NC(=O)Cc1cn(C)c2ccccc12)c1nc2ccccc2[nH]1,4 +neg,test,380,NEG-C002295,CC(C)[C@H](NC(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)C(=O)O,[M-H]-,356660,356662,430.19477,19,20.0,CC(C)[C@H](NC(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)C(=O)O,4 +neg,test,381,NEG-C002299,CC(C)[C@H](NC(=O)Nc1ccccc1C(=O)O)C(=O)O,[M-H]-,507834,507836,279.09865,24,20.0,CC(C)[C@H](NC(=O)Nc1ccccc1C(=O)O)C(=O)O,4 +neg,test,382,NEG-C002301,CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)CF,[M-H]-,227091,227093,381.14674,123,20.0,CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)CF,4 +neg,test,383,NEG-C002303,CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,[M-H]-,407718,407720,678.35805,44,60.0,CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,19 +neg,test,384,NEG-C002320,CC(C)c1c(O)cc(-c2ccncc2)n(-c2ccc(Cl)cc2)c1=O,[M-H]-,242728,242730,339.09058,26,20.0,CC(C)c1c(O)cc(-c2ccncc2)n(-c2ccc(Cl)cc2)c1=O,12 +neg,test,385,NEG-C002321,CC(C)c1c(O)cc(/C=C/c2ccccc2)cc1O,[M-H]-,173562,173564,253.1234,8,20.0,CC(C)c1c(O)cc(/C=C/c2ccccc2)cc1O,4 +neg,test,386,NEG-C002325,CC(C)c1cc(/C=C(\C#N)C(N)=O)cc(C(C)C)c1O,[M-H]-,142194,142196,271.1452,8,45.0,CC(C)c1cc(/C=C(\C#N)C(N)=O)cc(C(C)C)c1O,5 +neg,test,387,NEG-C002328,CC(C)c1cc(Br)c(NC(=O)Nc2cccnc2)c(Br)c1,[M-H]-,456733,456735,409.95091,5,20.0,CC(C)c1cc(Br)c(NC(=O)Nc2cnccc2)c(Br)c1,4 +neg,test,388,NEG-C002330,CC(C)c1cc(C(=O)N2CCN(C(=O)C3CC3)CC2)n[nH]1,[M-H]-,110985,110987,289.167,21,20.0,CC(C)c1cc(C(=O)N2CCN(C(=O)C3CC3)CC2)n[nH]1,4 +neg,test,389,NEG-C002331,CC(C)c1cc(C(=O)N2CCc3occc3C2C(=O)O)on1,[M-H]-,457336,457338,303.09865,63,20.0,CC(C)c1noc(C(=O)N2CCc3c(cco3)C2C(=O)O)c1,4 +neg,test,390,NEG-C002340,CC(C)c1cc(C(=O)O)c2cnn(C(C)C)c2n1,[M-H]-,46847,46849,246.1248,8,20.0,CC(C)c1cc(C(=O)O)c2cnn(C(C)C)c2n1,7 +neg,test,391,NEG-C002344,CC(C)c1cc(C(=O)O)on1,[M-H]-,434599,434601,154.05097,7,15.0,CC(C)c1noc(C(=O)O)c1,3 +neg,test,392,NEG-C002352,CC(C)c1cc(NCCN(C)C)n2c(nc3ccccc32)c1C#N,[M-H]-,262637,262639,320.18807,19,20.0,CC(C)c1cc(NCCN(C)C)n2c(nc3ccccc32)c1C#N,7 +neg,test,393,NEG-C002361,CC(C)c1ccc(-c2cc3c(=O)n(CCC(=O)NCCc4cccs4)ccn3n2)cc1,[M-H]-,367302,367304,433.17037,4,60.0,CC(C)c1ccc(-c2cc3c(=O)n(CCC(=O)NCCc4cccs4)ccn3n2)cc1,2 +neg,test,394,NEG-C002376,CC(C)c1ccc(C(=O)N[C@@H]2CCCC[C@H]2O)c(O)c1,[M-H]-,151893,151895,276.16052,70,20.0,CC(C)c1cc(O)c(C(=O)N[C@@H]2CCCC[C@H]2O)cc1,5 +neg,test,395,NEG-C002382,CC(C)c1ccc(Cl)c(S(=O)(=O)NC2CCN(CC(=O)O)CC2)c1,[M-H]-,150157,150159,373.09943,44,20.0,CC(C)c1cc(S(=O)(=O)NC2CCN(CC(=O)O)CC2)c(Cl)cc1,4 +neg,test,396,NEG-C002385,CC(C)c1ccc(NC(=O)CCC(=O)NCCN2CCCC2)cc1,[M-H]-,271867,271869,330.2187,14,20.0,CC(C)c1ccc(NC(=O)CCC(=O)NCCN2CCCC2)cc1,4 +neg,test,397,NEG-C002388,CC(C)c1ccc(NC(=O)c2cccc(-n3cnnn3)c2)cc1,[M-H]-,523210,523212,306.13603,10,60.0,CC(C)c1ccc(NC(=O)c2cccc(-n3cnnn3)c2)cc1,7 +neg,test,398,NEG-C002404,CC(C)c1ccc2oc3nc(N)c(C(=O)O)cc3c(=O)c2c1,[M-H]-,121231,121233,297.08808,7,60.0,CC(C)c1cc2c(cc1)oc1nc(N)c(C(=O)O)cc1c2=O,15 +neg,test,399,NEG-C002405,CC(C)c1cccc(C(C)C)c1NC1=NS(=O)(=O)c2ccccc21,[M-H]-,534759,534761,341.13292,7,20.0,CC(C)c1cccc(C(C)C)c1NC1=NS(=O)(=O)c2ccccc21,5 +neg,test,400,NEG-C002417,CC(C)c1csc(-c2csc(S(=O)(=O)NCc3ccccc3)c2)n1,[M-H]-,171446,171448,377.04577,6,60.0,CC(C)c1csc(-c2csc(S(=O)(=O)NCc3ccccc3)c2)n1,4 +neg,test,401,NEG-C002418,CC(C)c1csc(NC(=O)c2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)n1,[M-H]-,315804,315806,428.11081,150,20.0,CC(C)c1csc(NC(=O)c2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)n1,5 +neg,test,402,NEG-C002419,CC(C)c1n[nH]c(CN2CCN(c3cccc4[nH]c(=O)[nH]c34)CC2)n1,[M-H]-,191605,191607,340.18913,23,20.0,CC(C)c1n[nH]c(CN2CCN(c3c4[nH]c(=O)[nH]c4ccc3)CC2)n1,7 +neg,test,403,NEG-C002426,CC(C)c1nc(N2CCN(C(=O)Cn3cccn3)CC2)[nH]c(=O)c1F,[M-H]-,463569,463571,347.16373,15,20.0,CC(C)c1nc(N2CCN(C(=O)Cn3cccn3)CC2)[nH]c(=O)c1F,7 +neg,test,404,NEG-C002444,CC(C)c1nccc(N2CCN(C(=O)c3cccc(O)c3)CC2)n1,[M-H]-,225103,225105,325.167,3,20.0,CC(C)c1nccc(N2CCN(C(=O)c3cc(O)ccc3)CC2)n1,5 +neg,test,405,NEG-C002448,CC(C)c1ncsc1C(=O)O,[M-H]-,434484,434486,170.02812,25,20.0,CC(C)c1c(C(=O)O)scn1,4 +neg,test,406,NEG-C002457,CC(C)c1nnc2ccc(NC(=O)NC3CC(c4cccc(F)c4)C3)cn12,[M-H]-,286562,286564,366.17356,11,20.0,CC(C)c1nnc2ccc(NC(=O)NC3CC(c4cc(F)ccc4)C3)cn12,4 +neg,test,407,NEG-C002458,CC(C)c1nnc2ccc(SCC(=O)Nc3ccccc3)nn12,[M-H]-,132089,132091,326.10811,35,20.0,CC(C)c1nnc2ccc(SCC(=O)Nc3ccccc3)nn12,12 +neg,test,408,NEG-C002465,CC(C)c1nsc(CN2CCC(NS(C)(=O)=O)C2)n1,[M-H]-,19128,19130,303.09549,15,20.0,CC(C)c1nsc(CN2CCC(NS(C)(=O)=O)C2)n1,4 +neg,test,409,NEG-C002474,CC(C)n1c(NCc2ccc(Br)cc2)nc2ccccc21,[M-H]-,169774,169776,342.06113,22,20.0,CC(C)n1c(NCc2ccc(Br)cc2)nc2ccccc21,7 +neg,test,410,NEG-C002486,CC(C)n1cnc(S(=O)(=O)NCC2(O)Cc3ccccc3C2)c1,[M-H]-,145741,145743,334.12309,89,20.0,CC(C)n1cnc(S(=O)(=O)NCC2(O)Cc3ccccc3C2)c1,9 +neg,test,411,NEG-C002487,CC(C)n1cnc(S(=O)(=O)Nc2ccc(F)c(F)c2)c1,[M-H]-,449467,449469,300.06238,16,20.0,CC(C)n1cnc(S(=O)(=O)Nc2ccc(F)c(F)c2)c1,4 +neg,test,412,NEG-C002495,CC(C)n1nc(-c2ccco2)cc1NC(=O)Cc1cncnc1,[M-H]-,131668,131670,310.13095,7,60.0,CC(C)n1nc(-c2ccco2)cc1NC(=O)Cc1cncnc1,7 +neg,test,413,NEG-C002498,CC(C)n1ncc(C(=O)O)c1C(F)(F)F,[M-H]-,438772,438774,221.05434,59,20.0,CC(C)n1ncc(C(=O)O)c1C(F)(F)F,4 +neg,test,414,NEG-C002502,CC(C)n1ncc2cc(C(=O)O)cnc21,[M-H]-,1442,1444,204.07785,17,60.0,CC(C)n1ncc2cc(C(=O)O)cnc21,4 +neg,test,415,NEG-C002520,CC(CC(=O)CC(C)C1CC(=O)C2(C)C3=C(C(=O)C(O)C12C)C1(C)CCC(=O)C(C)(C)C1CC3=O)C(=O)O,[M-H]-,406896,406898,527.26504,3,20.0,CC(CC(=O)CC(C)C1CC(=O)C2(C)C3=C(C(=O)C(O)C12C)C1(C)CCC(=O)C(C)(C)C1CC3=O)C(=O)O,7 +neg,test,416,NEG-C002539,CC(CCC1C(C(=O)O)=CC(=O)CC1(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,[M-H]-,272575,272577,401.18171,27,60.0,CC(CCC1C(C(=O)O)=CC(=O)CC1(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,4 +neg,test,417,NEG-C002542,CC(CCCNCCO)Nc1ccnc2cc(Cl)ccc12,[M-H]-,520516,520518,306.13786,7,45.0,CC(CCCNCCO)Nc1ccnc2cc(Cl)ccc12,4 +neg,test,418,NEG-C002549,CC(CCc1ccccc1)N1CC(O)=C(c2nc3ccccc3[nH]2)C1=N,[M-H]-,313517,313519,345.17208,5,20.0,CC(CCc1ccccc1)N1CC(O)=C(c2nc3ccccc3[nH]2)C1=N,7 +neg,test,419,NEG-C002554,CC(CN(C)C(=O)C1CCCC1(C)C)c1nn[nH]n1,[M-H]-,508501,508503,264.18298,8,20.0,CC(CN(C)C(=O)C1CCCC1(C)C)c1n[nH]nn1,7 +neg,test,420,NEG-C002557,CC(CN1CCCC1=O)NC(=O)NCc1ccc(S(C)(=O)=O)cc1,[M-H]-,151073,151075,352.13365,7,60.0,CC(CN1CCCC1=O)NC(=O)NCc1ccc(S(C)(=O)=O)cc1,4 +neg,test,421,NEG-C002561,CC(CNC(=O)c1ccc(S(C)(=O)=O)cc1)C(=O)O,[M-H]-,450390,450392,284.05982,12,60.0,CC(CNC(=O)c1ccc(S(C)(=O)=O)cc1)C(=O)O,7 +neg,test,422,NEG-C002567,CC(CNC(=O)c1cccc(S(=O)(=O)N(C)C)c1)C(=O)O,[M-H]-,49072,49074,313.08637,10,20.0,CC(CNC(=O)c1cc(S(=O)(=O)N(C)C)ccc1)C(=O)O,7 +neg,test,423,NEG-C002569,CC(CNC(=O)c1cccnc1)NC(=O)c1cccnc1,[M-H]-,94029,94031,283.12005,4,20.0,CC(CNC(=O)c1cnccc1)NC(=O)c1cnccc1,3 +neg,test,424,NEG-C002576,CC(CS(C)(=O)=O)Nc1ncnc2ccsc12,[M-H]-,3272,3274,270.03764,19,20.0,CC(CS(C)(=O)=O)Nc1c2sccc2ncn1,4 +neg,test,425,NEG-C002581,CC(Cc1ccccc1)NC(=O)CN1C(=O)c2ccccc2S1(=O)=O,[M-H]-,529143,529145,357.09145,67,20.0,CC(Cc1ccccc1)NC(=O)CN1C(=O)c2ccccc2S1(=O)=O,4 +neg,test,426,NEG-C002588,CC(Cc1cnc[nH]1)C(=O)O,[M-H]-,557654,557656,153.06695,41,20.0,CC(Cc1cnc[nH]1)C(=O)O,4 +neg,test,427,NEG-C002591,CC(Cc1nc2c(cnn2-c2ccccc2Cl)c(=O)[nH]1)C(F)(F)F,[M-H]-,512009,512011,355.0579,3,20.0,CC(Cc1nc2c(cnn2-c2ccccc2Cl)c(=O)[nH]1)C(F)(F)F,7 +neg,test,428,NEG-C002598,CC(Cn1cncn1)C(=O)Nc1ccc(Br)cc1,[M-H]-,24855,24857,307.02,7,60.0,CC(Cn1cncn1)C(=O)Nc1ccc(Br)cc1,13 +neg,test,429,NEG-C002604,CC(F)(F)c1ccc(Cn2cc(CCNC(=O)C34CCC(C(=O)O)(CC3)CC4)nn2)nc1,[M-H]-,341864,341866,446.20092,29,20.0,CC(F)(F)c1cnc(Cn2cc(CCNC(=O)C34CCC(C(=O)O)(CC3)CC4)nn2)cc1,4 +neg,test,430,NEG-C002606,CC(N)=NCCC[C@H](N)C(=O)O,[M-H]-,432009,432011,172.10915,25,20.0,CC(N)=NCCC[C@H](N)C(=O)O,4 +neg,test,431,NEG-C002610,CC(N)CC(=O)Nc1ccc2c(c1)CCN2C(=O)c1cccnc1,[M-H]-,218485,218487,323.15135,9,20.0,CC(N)CC(=O)Nc1cc2c(cc1)N(C(=O)c1cnccc1)CC2,3 +neg,test,432,NEG-C002611,CC(N=C(NC#N)Nc1ccncc1)C(C)(C)C,[M-H]-,50491,50493,244.15677,23,20.0,CC(N=C(NC#N)Nc1ccncc1)C(C)(C)C,23 +neg,test,433,NEG-C002614,CC(NC(=O)C(N)CC(O)C(=O)O)C(O)C12CC1CC=CC2=O,[M-H]-,110816,110818,325.14051,38,60.0,CC(NC(=O)C(N)CC(O)C(=O)O)C(O)C12CC1CC=CC2=O,4 +neg,test,434,NEG-C002617,CC(NC(=O)C1(C(=O)O)CCOCC1)c1cccc(NS(C)(=O)=O)c1,[M-H]-,464117,464119,369.11258,4,20.0,CC(NC(=O)C1(C(=O)O)CCOCC1)c1cc(NS(C)(=O)=O)ccc1,7 +neg,test,435,NEG-C002619,CC(NC(=O)C1(O)CC1)c1ccc(-n2ccnc2)cc1,[M-H]-,96015,96017,270.1248,19,20.0,CC(NC(=O)C1(O)CC1)c1ccc(-n2ccnc2)cc1,7 +neg,test,436,NEG-C002620,CC(NC(=O)C1(S(C)(=O)=O)CCC1)c1cccnc1,[M-H]-,48913,48915,281.09654,6,20.0,CC(NC(=O)C1(S(C)(=O)=O)CCC1)c1cnccc1,4 +neg,test,437,NEG-C002621,CC(NC(=O)C1(c2ccc(F)cc2F)CCCC1)c1ncn[nH]1,[M-H]-,133735,133737,319.13759,17,15.0,CC(NC(=O)C1(c2c(F)cc(F)cc2)CCCC1)c1ncn[nH]1,4 +neg,test,438,NEG-C002628,CC(NC(=O)C1CCN(C(=O)N(C)C)CC1)c1ncc(C(=O)O)s1,[M-H]-,111257,111259,353.1289,45,20.0,CC(NC(=O)C1CCN(C(=O)N(C)C)CC1)c1ncc(C(=O)O)s1,4 +neg,test,439,NEG-C002640,CC(NC(=O)CCCC(=O)NC(C)c1ccccc1)c1ccccc1,[M-H]-,488020,488022,337.19215,29,20.0,CC(NC(=O)CCCC(=O)NC(C)c1ccccc1)c1ccccc1,4 +neg,test,440,NEG-C002648,CC(NC(=O)CSc1nnc(-c2cc3cc(Br)ccc3o2)n1C)c1ccccc1,[M-H]-,306172,306174,469.03393,8,20.0,CC(NC(=O)CSc1nnc(-c2cc3c(ccc(Br)c3)o2)n1C)c1ccccc1,4 +neg,test,441,NEG-C002661,CC(NC(=O)NC(c1nccn1C)c1nccn1C)[C@@H]1C[C@H](C(=O)O)C1(C)C,[M-H]-,271536,271538,387.21501,12,20.0,CC(NC(=O)NC(c1nccn1C)c1nccn1C)[C@@H]1C[C@H](C(=O)O)C1(C)C,4 +neg,test,442,NEG-C002664,CC(NC(=O)Nc1cc(C2CCCOC2)nn1C)c1cccs1,[M-H]-,149170,149172,333.13907,19,60.0,CC(NC(=O)Nc1cc(C2CCCOC2)nn1C)c1cccs1,7 +neg,test,443,NEG-C002665,CC(NC(=O)Nc1ccc2c(c1)C(=O)NC2=O)c1ccc(C#N)cc1,[M-H]-,200714,200716,333.09931,5,20.0,CC(NC(=O)Nc1cc2c(cc1)C(=O)NC2=O)c1ccc(C#N)cc1,6 +neg,test,444,NEG-C002672,CC(NC(=O)c1cc(-c2ccc(Cl)cc2)cn1C)c1cccnc1,[M-H]-,244818,244820,338.10656,6,30.0,CC(NC(=O)c1cc(-c2ccc(Cl)cc2)cn1C)c1cccnc1,3 +neg,test,445,NEG-C002676,CC(NC(=O)c1cc2cc(Cl)ccc2[nH]1)c1cccc(N2CCOC2=O)c1,[M-H]-,537549,537551,382.09639,9,60.0,CC(NC(=O)c1cc2c(ccc(Cl)c2)[nH]1)c1cc(N2CCOC2=O)ccc1,7 +neg,test,446,NEG-C002686,CC(NC(=O)c1ccc2cn[nH]c2c1)C(=O)N1CCCC1,[M-H]-,99968,99970,285.1357,8,20.0,CC(NC(=O)c1cc2c(cc1)cn[nH]2)C(=O)N1CCCC1,7 +neg,test,447,NEG-C002689,CC(NC(=O)c1cccc2c1CCN2C(=O)Nc1ccccc1)c1cccnc1,[M-H]-,351147,351149,385.167,11,60.0,CC(NC(=O)c1c2CCN(C(=O)Nc3ccccc3)c2ccc1)c1cnccc1,4 +neg,test,448,NEG-C002695,CC(NC(=O)c1ccco1)C(=O)N1CCCC(CCC(=O)O)C1,[M-H]-,148688,148690,321.1456,25,60.0,CC(NC(=O)c1ccco1)C(=O)N1CCCC(CCC(=O)O)C1,7 +neg,test,449,NEG-C002696,CC(NC(=O)c1cccs1)c1ccc(Br)cc1,[M-H]-,37789,37791,307.97502,8,30.0,CC(NC(=O)c1cccs1)c1ccc(Br)cc1,4 +neg,test,450,NEG-C002703,CC(NC(=O)c1cn[nH]c1-c1cccc(Cl)c1)c1ccc[nH]1,[M-H]-,122648,122650,313.08616,18,20.0,CC(NC(=O)c1c(-c2cc(Cl)ccc2)[nH]nc1)c1ccc[nH]1,4 +neg,test,451,NEG-C002704,CC(NC(=O)c1cn[nH]c1-c1ccccc1F)c1ccc(NC(=O)c2ccncc2)cc1,[M-H]-,362261,362263,428.15283,77,20.0,CC(NC(=O)c1c(-c2ccccc2F)[nH]nc1)c1ccc(NC(=O)c2ccncc2)cc1,7 +neg,test,452,NEG-C002705,CC(NC(=O)c1cn[nH]c1-c1cccnc1)c1ccc(Cl)cc1,[M-H]-,161310,161312,325.08616,23,60.0,CC(NC(=O)c1c(-c2cnccc2)[nH]nc1)c1ccc(Cl)cc1,4 +neg,test,453,NEG-C002707,CC(NC(=S)NNC(=O)c1ccc(Cl)s1)c1ccccc1,[M-H]-,60518,60520,338.01941,14,20.0,CC(NC(=S)NNC(=O)c1ccc(Cl)s1)c1ccccc1,9 +neg,test,454,NEG-C002711,CC(NS(=O)(=O)c1cc2c3c(c1)CC(=O)N3CCC2)c1nnc2ccccn12,[M-H]-,250359,250361,396.11358,42,20.0,CC(NS(=O)(=O)c1cc2c3c(c1)CC(=O)N3CCC2)c1nnc2ccccn12,7 +neg,test,455,NEG-C002713,CC(NS(=O)(=O)c1ccc(Br)s1)c1ccccc1,[M-H]-,23392,23394,343.94201,8,20.0,CC(NS(=O)(=O)c1ccc(Br)s1)c1ccccc1,4 +neg,test,456,NEG-C002715,CC(NS(=O)(=O)c1ccc(OCC(=O)NC2CC2)cc1)c1ccccc1,[M-H]-,479860,479862,373.12275,35,60.0,CC(NS(=O)(=O)c1ccc(OCC(=O)NC2CC2)cc1)c1ccccc1,7 +neg,test,457,NEG-C002738,CC(O)(CC(=O)NCC(=O)O)CC(=O)OC1C(O)CC2(C)C3=C(CCC2C1(C)C)C1(C)CCC(C(CO)CCC(O)C(C)(C)O)C1(C)C(O)C3,[M-H]-,499376,499378,708.43284,68,20.0,CC(O)(CC(=O)NCC(=O)O)CC(=O)OC1C(O)CC2(C)C3=C(CCC2C1(C)C)C1(C)CCC(C(CO)CCC(O)C(C)(C)O)C1(C)C(O)C3,7 +neg,test,458,NEG-C002745,CC(O)(CCc1ccccc1)C(=O)NCc1nc(-c2ccccn2)n[nH]1,[M-H]-,257091,257093,350.16225,7,30.0,CC(O)(CCc1ccccc1)C(=O)NCc1nc(-c2ccccn2)n[nH]1,7 +neg,test,459,NEG-C002752,CC(O)(CN1C(=O)C(C)(C)c2ccccc21)C(=O)O,[M-H]-,70299,70301,262.10848,11,30.0,CC(O)(CN1C(=O)C(C)(C)c2ccccc21)C(=O)O,7 +neg,test,460,NEG-C002756,CC(O)(CNC(=O)C1(c2cccs2)CCCC1)Cc1ccsc1,[M-H]-,229731,229733,348.10975,20,20.0,CC(O)(CNC(=O)C1(c2cccs2)CCCC1)Cc1ccsc1,3 +neg,test,461,NEG-C002759,CC(O)(CNC(=O)CCCc1ccc2[nH]c(=O)[nH]c2c1)C(=O)O,[M-H]-,103481,103483,320.1252,102,20.0,CC(O)(CNC(=O)CCCc1cc2c(cc1)[nH]c(=O)[nH]2)C(=O)O,7 +neg,test,462,NEG-C002762,CC(O)(CNC(=O)CSc1ccc(F)cc1)c1ccco1,[M-H]-,93143,93145,308.07622,22,20.0,CC(O)(CNC(=O)CSc1ccc(F)cc1)c1ccco1,7 +neg,test,463,NEG-C002778,CC(O)(CNC(=O)c1ccc(-n2ccnc2)nc1)C(=O)O,[M-H]-,42444,42446,289.09423,59,20.0,CC(O)(CNC(=O)c1cnc(-n2ccnc2)cc1)C(=O)O,7 +neg,test,464,NEG-C002785,CC(O)(CNC(=O)c1cccs1)c1ccc2c(c1)OCO2,[M-H]-,91657,91659,304.0649,13,60.0,CC(O)(CNC(=O)c1cccs1)c1ccc2c(c1)OCO2,7 +neg,test,465,NEG-C002796,CC(O)(CNS(=O)(=O)c1cccc2ccccc12)c1ccco1,[M-H]-,169674,169676,330.08055,17,45.0,CC(O)(CNS(=O)(=O)c1cccc2ccccc12)c1ccco1,7 +neg,test,466,NEG-C002797,CC(O)(CNc1nc2cnccc2s1)c1cc2ccccc2s1,[M-H]-,162576,162578,340.05838,24,60.0,CC(O)(CNc1nc2cnccc2s1)c1cc2ccccc2s1,7 +neg,test,467,NEG-C002799,CC(O)(CO)CCCC(C)(O)c1ccc(C(=O)O)cc1O,[M-H]-,111950,111952,297.13436,53,20.0,CC(O)(CO)CCCC(C)(O)c1c(O)cc(C(=O)O)cc1,4 +neg,test,468,NEG-C002801,CC(O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1,[M-H]-,200118,200120,429.05376,12,20.0,CC(O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1cc(C(F)(F)F)c(C#N)cc1,12 +neg,test,469,NEG-C002809,CC(O)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)O)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C,[M-H]-,499216,499218,757.42406,10,20.0,CC(O)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)O)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C,4 +neg,test,470,NEG-C002810,CC(O)C(=O)NC(C)(CO)Cn1cnc2ccccc21,[M-H]-,73570,73572,276.13537,39,20.0,CC(O)C(=O)NC(C)(CO)Cn1cnc2ccccc21,4 +neg,test,471,NEG-C002822,CC(O)CCCCCCC(CCC(=O)O)C(=O)O,[M-H]-,53758,53760,259.1551,28,20.0,CC(O)CCCCCCC(CCC(=O)O)C(=O)O,4 +neg,test,472,NEG-C002832,CC(O)c1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1,[M-H]-,110645,110647,325.12275,17,60.0,CC(O)c1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1,7 +neg,test,473,NEG-C002851,CC(Oc1ccc2c(c1)CCC2)C(=O)O,[M-H]-,27169,27171,205.08702,8,30.0,CC(Oc1cc2c(cc1)CCC2)C(=O)O,4 +neg,test,474,NEG-C002862,CC(Oc1ccccc1)C(=O)NCC(O)C(=O)O,[M-H]-,28663,28665,252.08775,65,20.0,CC(Oc1ccccc1)C(=O)NCC(O)C(=O)O,7 +neg,test,475,NEG-C002886,CC(c1ccccc1)N1C(=O)C(Cc2c[nH]c3ccccc23)NC1=S,[M-H]-,280468,280470,348.11761,14,30.0,CC(c1ccccc1)N1C(=O)C(Cc2c[nH]c3ccccc23)NC1=S,7 +neg,test,476,NEG-C002892,CC(c1ccccc1F)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1,[M-H]-,542407,542409,369.16199,4,45.0,CC(c1ccccc1F)N1CCC(C(=O)Nc2cc3c(cc2)OCO3)CC1,3 +neg,test,477,NEG-C002894,CC(c1nnnn1C)S(=O)(=O)c1ccc(Br)cc1,[M-H]-,1080,1082,328.97133,8,60.0,CC(c1nnnn1C)S(=O)(=O)c1ccc(Br)cc1,4 +neg,test,478,NEG-C002915,CC1(C(=O)NCc2ccc3c(c2)OCO3)CCN(C(=O)c2ccccc2C(F)(F)F)CC1,[M-H]-,352015,352017,447.15372,8,45.0,CC1(C(=O)NCc2ccc3c(c2)OCO3)CCN(C(=O)c2ccccc2C(F)(F)F)CC1,3 +neg,test,479,NEG-C002927,CC1(C(=O)O)CCCN(C(=O)CCC(F)(F)F)C1,[M-H]-,17240,17242,266.10095,10,30.0,CC1(C(=O)O)CCCN(C(=O)CCC(F)(F)F)C1,7 +neg,test,480,NEG-C002942,CC1(C)C(=O)N2c3ccccc3[C@]3(CC(n4cnc5ccccc5c4=O)C(=O)O3)[C@H]2N1O,[M-H]-,349408,349410,431.13609,9,60.0,CC1(C)C(=O)N2c3ccccc3[C@]3(CC(n4cnc5ccccc5c4=O)C(=O)O3)[C@H]2N1O,4 +neg,test,481,NEG-C002944,CC1(C)C(=O)NCCN1Cc1ccsc1C(=O)O,[M-H]-,29388,29390,267.08089,9,15.0,CC1(C)C(=O)NCCN1Cc1c(C(=O)O)scc1,4 +neg,test,482,NEG-C002960,CC1(C)C=Cc2c(ccc(-c3coc4cc(O)ccc4c3=O)c2O)O1,[M-H]-,275962,275964,335.0925,7,20.0,CC1(C)C=Cc2c(ccc(-c3coc4cc(O)ccc4c3=O)c2O)O1,5 +neg,test,483,NEG-C002961,CC1(C)C=Cc2c(ccc(C(=O)/C=C/c3ccc(O)cc3)c2O)O1,[M-H]-,278802,278804,321.11323,86,20.0,CC1(C)C=Cc2c(ccc(C(=O)/C=C/c3ccc(O)cc3)c2O)O1,7 +neg,test,484,NEG-C002962,CC1(C)C=Cc2c(ccc3c2OC[C@@H](c2ccc(O)cc2O)C3)O1,[M-H]-,283850,283852,323.12888,39,45.0,CC1(C)C=Cc2c(ccc3c2OC[C@@H](c2c(O)cc(O)cc2)C3)O1,4 +neg,test,485,NEG-C002972,CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccc(O)cc1O,[M-H]-,356544,356546,381.17075,7,20.0,CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1c(O)cc(O)cc1,7 +neg,test,486,NEG-C002976,CC1(C)CC(=O)CC(=NNC(=O)CCC(=O)Nc2ccccc2)C1,[M-H]-,228339,228341,328.16667,18,20.0,CC1(C)CC(=O)CC(=NNC(=O)CCC(=O)Nc2ccccc2)C1,7 +neg,test,487,NEG-C002977,CC1(C)CC(=O)c2c(O)cc(=O)n(-c3ccc(F)cc3)c2C1,[M-H]-,164438,164440,300.10415,3,60.0,CC1(C)CC(=O)c2c(O)cc(=O)n(-c3ccc(F)cc3)c2C1,3 +neg,test,488,NEG-C002979,CC1(C)CC(=O)c2sc(NC(=O)c3c(F)cccc3F)nc2C1,[M-H]-,120348,120350,335.06713,10,30.0,CC1(C)CC(=O)c2sc(NC(=O)c3c(F)cccc3F)nc2C1,7 +neg,test,489,NEG-C002980,CC1(C)CC(C(=O)N[C@H](Cc2cnc[nH]2)C(=O)O)C1,[M-H]-,50093,50095,264.13537,27,20.0,CC1(C)CC(C(=O)N[C@H](Cc2cnc[nH]2)C(=O)O)C1,7 +neg,test,490,NEG-C002981,CC1(C)CC(CCC(=O)Nc2ccc(S(N)(=O)=O)cc2)C(=O)O1,[M-H]-,106252,106254,339.10202,11,60.0,CC1(C)CC(CCC(=O)Nc2ccc(S(N)(=O)=O)cc2)C(=O)O1,7 +neg,test,491,NEG-C002994,CC1(C)CC(c2cccc(N3CCOCC3)c2)Nc2ccc(C(=O)NS(=O)(=O)C3CC3)cc21,[M-H]-,380724,380726,468.19625,14,60.0,CC1(C)CC(c2cc(N3CCOCC3)ccc2)Nc2c1cc(C(=O)NS(=O)(=O)C1CC1)cc2,11 +neg,test,492,NEG-C002999,CC1(C)CC2C(O)C3=C(CC(C)(O)C2C1)C(=O)OC3,[M-H]-,111726,111728,265.14453,7,20.0,CC1(C)CC2C(O)C3=C(CC(C)(O)C2C1)C(=O)OC3,3 +neg,test,493,NEG-C003017,CC1(C)CCC2(C(=O)OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C(=O)O)C5CCC43C)C2C1O,[M-H]-,499765,499767,825.42781,18,20.0,CC1(C)CCC2(C(=O)OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C(=O)O)C5CCC43C)C2C1O,5 +neg,test,494,NEG-C003021,CC1(C)CCCC2(C)C1CC=C1C(=O)OC(O)C12O,[M-H]-,111709,111711,265.14453,22,20.0,CC1(C)CCCC2(C)C1CC=C1C(=O)OC(O)C12O,4 +neg,test,495,NEG-C003033,CC1(C)CC[C@]2(C(=O)O)CCC3=C(CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(C(=O)O)[C@@H]5CC[C@@]34C)[C@@H]2C1,[M-H]-,555406,555408,649.35934,14,20.0,CC1(C)CC[C@]2(C(=O)O)CCC3=C(CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(C(=O)O)[C@@H]5CC[C@@]34C)[C@@H]2C1,7 +neg,test,496,NEG-C003034,CC1(C)CC[C@]2(C(=O)O)CCC3=C([C@@H](CCl)C[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O)[C@@](C)(C(=O)O)[C@@H]5CC[C@@]34C)[C@@H]2C1,[M-H]-,407249,407251,535.28319,5,20.0,CC1(C)CC[C@]2(C(=O)O)CCC3=C([C@@H](CCl)C[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O)[C@@](C)(C(=O)O)[C@@H]5CC[C@@]34C)[C@@H]2C1,2 +neg,test,497,NEG-C003036,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)C2C1,[M-H]-,416465,416467,631.38516,27,60.0,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)C2C1,5 +neg,test,498,NEG-C003054,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(CO)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@@H]2C1,[M-H]-,499172,499174,679.3699,9,60.0,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(CO)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@@H]2C1,4 +neg,test,499,NEG-C003055,CC1(C)CC[C@]2(C(=O)O)[C@@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,[M-H]-,416773,416775,633.40081,3,20.0,CC1(C)CC[C@]2(C(=O)O)[C@@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,7 +neg,test,500,NEG-C003058,CC1(C)CC[C@]2(C(=O)O)[C@H](O)C[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1,[M-H]-,500057,500059,897.48532,10,45.0,CC1(C)CC[C@]2(C(=O)O)[C@H](O)C[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1,5 +neg,test,501,NEG-C003067,CC1(C)CC[C@]2(C(=O)OC3OC(CO)C(O)C(O)C3O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](OC6OC(C(=O)O)C(O)C(O)C6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1,[M-H]-,421026,421028,809.43289,7,60.0,CC1(C)CC[C@]2(C(=O)OC3OC(CO)C(O)C(O)C3O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](OC6OC(C(=O)O)C(O)C(O)C6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1,5 +neg,test,502,NEG-C003070,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)C5CC[C@]43C)C2C1,[M-H]-,421019,421021,809.43289,14,45.0,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)C5CC[C@]43C)C2C1,3 +neg,test,503,NEG-C003074,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)C2C1,[M-H]-,425916,425918,1117.54363,12,20.0,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)C2C1,4 +neg,test,504,NEG-C003080,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O[C@@H]7O[C@@H](CO)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,[M-H]-,423340,423342,925.48024,3,60.0,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O[C@@H]7O[C@@H](CO)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,2 +neg,test,505,NEG-C003083,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(C(=O)O)C5CC[C@]43C)[C@@H]2C1,[M-H]-,426765,426767,1265.5808,8,60.0,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(C(=O)O)C5CC[C@]43C)[C@@H]2C1,5 +neg,test,506,NEG-C003087,CC1(C)CCc2[nH]c(=O)c(C(=O)NCc3ccc(N4CCCC4)nc3)cc2C1,[M-H]-,343267,343269,379.21395,11,60.0,CC1(C)CCc2c(cc(C(=O)NCc3cnc(N4CCCC4)cc3)c(=O)[nH]2)C1,4 +neg,test,507,NEG-C003106,CC1(C)Cc2c(ccc3ccccc23)C(NNC(=O)c2ccc(Br)cc2)=N1,[M-H]-,330963,330965,420.0717,3,20.0,CC1(C)Cc2c(ccc3ccccc23)C(NNC(=O)c2ccc(Br)cc2)=N1,0 +neg,test,508,NEG-C003119,CC1(C)OC(c2ccc(S(N)(=O)=O)cc2)=C(c2cccc(F)c2)C1=O,[M-H]-,203864,203866,360.07113,14,20.0,CC1(C)OC(c2ccc(S(N)(=O)=O)cc2)=C(c2cc(F)ccc2)C1=O,7 +neg,test,509,NEG-C003127,CC1(C)O[C@@H]2[C@@H](CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1,[M-H]-,506415,506417,338.09151,26,20.0,CC1(C)O[C@@H]2[C@@H](CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1,4 +neg,test,510,NEG-C003141,CC1(C)SCCN(S(=O)(=O)c2ccc(OCC#CCO)cc2)[C@H]1C(=O)NO,[M-H]-,525934,525936,413.08465,106,30.0,CC1(C)SCCN(S(=O)(=O)c2ccc(OCC#CCO)cc2)[C@H]1C(=O)NO,4 +neg,test,511,NEG-C003147,CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O,[M-H]-,135137,135139,333.09145,71,20.0,CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O,17 +neg,test,512,NEG-C003170,CC1(CNC(=O)c2cccc(C(F)(F)F)c2)CCOCC1,[M-H]-,513852,513854,300.12169,10,20.0,CC1(CNC(=O)c2cccc(C(F)(F)F)c2)CCOCC1,7 +neg,test,513,NEG-C003176,CC1(CO)CC(O)[C@]2(C(=O)O)CCC34CC3(C=CC3[C@]5(C)C(CC[C@]34C)C(C)(CO)[C@@H](O)[C@H](O)[C@@H]5O)C2C1,[M-H]-,498276,498278,533.31199,5,45.0,CC1(CO)CC(O)[C@]2(C(=O)O)CCC34CC3(C=CC3[C@]5(C)C(CC[C@]34C)C(C)(CO)[C@@H](O)[C@H](O)[C@@H]5O)C2C1,4 +neg,test,514,NEG-C003179,CC1(NC(=O)COc2ccc3c(-c4ccccc4)cc(=O)oc3c2)CCS(=O)(=O)C1,[M-H]-,489667,489669,426.10168,4,20.0,CC1(NC(=O)COc2cc3c(cc2)c(-c2ccccc2)cc(=O)o3)CCS(=O)(=O)C1,3 +neg,test,515,NEG-C003182,CC1(NC(=O)c2cc(-c3cccc(Cl)c3)no2)CCOCC1,[M-H]-,462187,462189,319.08549,3,60.0,CC1(NC(=O)c2cc(-c3cc(Cl)ccc3)no2)CCOCC1,5 +neg,test,516,NEG-C003184,CC1(NC(=O)c2ccc3c(c2)S(=O)(=O)Nc2ncnn2-3)CCC1,[M-H]-,64549,64551,332.08228,14,45.0,CC1(NC(=O)c2cc3c(cc2)-n2ncnc2NS3(=O)=O)CCC1,7 +neg,test,517,NEG-C003185,CC1(NC(=O)c2cccc(C(=O)O)n2)CCC1,[M-H]-,449882,449884,233.09317,13,20.0,CC1(NC(=O)c2nc(C(=O)O)ccc2)CCC1,7 +neg,test,518,NEG-C003186,CC1(NC(=O)c2cnc(-c3ccccc3)s2)CCOCC1,[M-H]-,134555,134557,301.10162,6,20.0,CC1(NC(=O)c2cnc(-c3ccccc3)s2)CCOCC1,4 +neg,test,519,NEG-C003187,CC1(NC(=O)c2csc(S(N)(=O)=O)c2)CCOC1,[M-H]-,4513,4515,289.03222,34,20.0,CC1(NC(=O)c2csc(S(N)(=O)=O)c2)CCOC1,7 +neg,test,520,NEG-C003189,CC1(NS(=O)(=O)c2ccc(-c3noc(C(F)(F)F)n3)cc2)CC1,[M-H]-,38072,38074,346.04787,52,20.0,CC1(NS(=O)(=O)c2ccc(-c3noc(C(F)(F)F)n3)cc2)CC1,4 +neg,test,521,NEG-C003205,CC1(S(=O)(=O)O)CC(=O)c2ccccc2C1=O,[M-H]-,11041,11043,253.01762,10,15.0,CC1(S(=O)(=O)O)CC(=O)c2ccccc2C1=O,10 +neg,test,522,NEG-C003219,CC1(c2ccccc2)CC(NC(=O)Cc2ccc(-n3cnnn3)cc2)C1,[M-H]-,285175,285177,346.16733,14,20.0,CC1(c2ccccc2)CC(NC(=O)Cc2ccc(-n3cnnn3)cc2)C1,4 +neg,test,523,NEG-C003224,CC12CC34CC(O)C5C(CO)(CO)CC(=O)CC5(C)C3CC1C2C4,[M-H]-,301418,301420,333.20713,4,20.0,CC12CC34CC(O)C5C(CO)(CO)CC(=O)CC5(C)C3CC1C2C4,4 +neg,test,524,NEG-C003235,CC1=C(C#N)[C@@H](c2ccc(C#N)cc2S(C)(=O)=O)N(C)C(=O)N1c1cccc(C(F)(F)F)c1,[M-H]-,328624,328626,473.09007,80,20.0,CC1=C(C#N)[C@@H](c2c(S(C)(=O)=O)cc(C#N)cc2)N(C)C(=O)N1c1cccc(C(F)(F)F)c1,4 +neg,test,525,NEG-C003239,CC1=C(C(=O)Nc2cc3cn[nH]c3cc2F)C(c2ccc(C(F)(F)F)cc2)CC(=O)N1,[M-H]-,303464,303466,431.11366,9,30.0,CC1=C(C(=O)Nc2c(F)cc3[nH]ncc3c2)C(c2ccc(C(F)(F)F)cc2)CC(=O)N1,7 +neg,test,526,NEG-C003240,CC1=C(C(=O)Nc2cc3cn[nH]c3cc2F)C(c2ccc(Cl)cc2F)N=C(c2ccnc(Cl)c2)N1,[M-H]-,361509,361511,511.0658,7,60.0,CC1=C(C(=O)Nc2c(F)cc3[nH]ncc3c2)C(c2c(F)cc(Cl)cc2)N=C(c2cc(Cl)ncc2)N1,7 +neg,test,527,NEG-C003273,CC1=C(C(=O)c2ccccc2)C(c2ccccc2)NC(=S)N1,[M-H]-,527820,527822,307.09106,8,20.0,CC1=C(C(=O)c2ccccc2)C(c2ccccc2)NC(=S)N1,4 +neg,test,528,NEG-C003274,CC1=C(C(N)=O)C(c2ccc3c(c2)OCO3)n2nc(CCCO)nc2N1,[M-H]-,177556,177558,356.13643,39,60.0,CC1=C(C(N)=O)C(c2cc3c(cc2)OCO3)n2nc(CCCO)nc2N1,4 +neg,test,529,NEG-C003279,CC1=C(CCCCC(=O)O)COC1=O,[M-H]-,503101,503103,197.08193,62,30.0,CC1=C(CCCCC(=O)O)COC1=O,4 +neg,test,530,NEG-C003281,CC1=C(O)C(=O)C23CC(=O)CCC2C=CC(C)C3C1=O,[M-H]-,462837,462839,273.11323,71,20.0,CC1=C(O)C(=O)C23CC(=O)CCC2C=CC(C)C3C1=O,4 +neg,test,531,NEG-C003283,CC1=C(c2ccc(F)cc2)S(=O)(=O)N=C1N1CCCN(C(=O)Cc2ccsc2)CC1,[M-H]-,487045,487047,446.10139,14,30.0,CC1=C(c2ccc(F)cc2)S(=O)(=O)N=C1N1CCCN(C(=O)Cc2ccsc2)CC1,3 +neg,test,532,NEG-C003294,CC1=C2C(=O)C=C(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@H]2OC(=O)[C@H](C)[C@@H]2CC1,[M-H]-,488758,488760,423.16606,150,20.0,CC1=C2C(=O)C=C(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@H]2OC(=O)[C@H](C)[C@@H]2CC1,7 +neg,test,533,NEG-C003313,CC1=CC(C)CN(S(=O)(=O)c2ccc(C(=O)O)c(C)c2)C1,[M-H]-,104914,104916,308.0962,4,20.0,CC1=CC(C)CN(S(=O)(=O)c2cc(C)c(C(=O)O)cc2)C1,7 +neg,test,534,NEG-C003315,CC1=CC2C(O)(CC(CO)C3(O)OOC(C)(C)C4C(=O)C(O)C(C)C2(O)C43)C1=O,[M-H]-,484922,484924,411.16606,149,20.0,CC1=CC2C(O)(CC(CO)C3(O)OOC(C)(C)C4C(=O)C(O)C(C)C2(O)C43)C1=O,4 +neg,test,535,NEG-C003319,CC1=CC[C@]2(C)C(=O)C(O)=C([C@H](C)CO)[C@H]2C/C=C(\C)[C@@H](O)CC/C(C)=C/CC1,[M-H]-,382714,382716,401.26973,5,60.0,CC1=CC[C@]2(C)C(=O)C(O)=C([C@H](C)CO)[C@H]2C/C=C(\C)[C@@H](O)CC/C(C)=C/CC1,4 +neg,test,536,NEG-C003323,CC1=C[C@H]2c3c(O)cc(-c4cc5ccc(O)cc5o4)cc3O[C@@]3(c4ccc(O)cc4O)Oc4cc(O)ccc4[C@H](C1)[C@@H]23,[M-H]-,413606,413608,561.15549,64,20.0,CC1=C[C@H]2c3c(O)cc(-c4cc5ccc(O)cc5o4)cc3O[C@@]3(c4ccc(O)cc4O)Oc4cc(O)ccc4[C@H](C1)[C@@H]23,7 +neg,test,537,NEG-C003328,CC1=NCCc2c1[nH]c1cc(O)ccc21,[M-H]-,505435,505437,199.08769,3,20.0,CC1=NCCc2c1[nH]c1cc(O)ccc21,4 +neg,test,538,NEG-C003331,CC1=NN(C(=O)c2ccc(C(C)(C)C)cc2)C(O)(c2cccnc2)C1,[M-H]-,289558,289560,336.17175,3,30.0,CC1=NN(C(=O)c2ccc(C(C)(C)C)cc2)C(O)(c2cccnc2)C1,0 +neg,test,539,NEG-C003334,CC1=NN(c2ccccc2)C(=O)C1,[M-H]-,502686,502688,173.07204,5,20.0,CC1=NN(c2ccccc2)C(=O)C1,9 +neg,test,540,NEG-C003335,CC1=NN(c2ccccc2)C(=O)C1/C(=N/NC(=O)c1ccc(Cl)cc1)C(F)(F)F,[M-H]-,239149,239151,421.06846,6,20.0,CC1=NN(c2ccccc2)C(=O)C1/C(=N/NC(=O)c1ccc(Cl)cc1)C(F)(F)F,7 +neg,test,541,NEG-C003341,CC1=NOC(CNc2nc(-c3cccnc3)nc3c2CCC3)C1,[M-H]-,176756,176758,308.15168,4,30.0,CC1=NOC(CNc2nc(-c3cnccc3)nc3c2CCC3)C1,3 +neg,test,542,NEG-C003356,CC1C(OC(=O)c2ccccc2)C(O)C2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3O)C12,[M-H]-,358263,358265,495.1508,39,20.0,CC1C(OC(=O)c2ccccc2)C(O)C2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3O)C12,4 +neg,test,543,NEG-C003359,CC1C2=CC(=O)OC2(O)CC2C1C(O)CC1C(C)(CO)CCCC21C,[M-H]-,540828,540830,349.20205,28,45.0,CC1C2=CC(=O)OC2(O)CC2C1C(O)CC1C(C)(CO)CCCC21C,7 +neg,test,544,NEG-C003363,CC1CC(=O)C2=C(CCC3(O)C2C(=O)c2cccc(O)c2C3O)C1,[M-H]-,254585,254587,327.1238,150,20.0,CC1CC(=O)C2=C(CCC3(O)C2C(=O)c2c(c(O)ccc2)C3O)C1,4 +neg,test,545,NEG-C003364,CC1CC(=O)C2C(O)(C1)CC(O)C13OC1c1c(O)cccc1C(=O)C23O,[M-H]-,534234,534236,359.11363,150,60.0,CC1CC(=O)C2C(O)(C1)CC(O)C13OC1c1c(cccc1O)C(=O)C23O,4 +neg,test,546,NEG-C003373,CC1CC(C)(C)CC2(C1)NC(=O)N(CC(=O)NC(C)(CO)C1CC1)C2=O,[M-H]-,272659,272661,364.22418,54,20.0,CC1CC(C)(C)CC2(C1)NC(=O)N(CC(=O)NC(C)(CO)C1CC1)C2=O,5 +neg,test,547,NEG-C003376,CC1CC(C)CC2(C1)NC(=O)N(CC(=O)Nc1ccc3nccnc3c1)C2=O,[M-H]-,290659,290661,380.17281,6,20.0,CC1CC(C)CC2(C1)NC(=O)N(CC(=O)Nc1cc3nccnc3cc1)C2=O,7 +neg,test,548,NEG-C003395,CC1CC1NC(=O)CCCc1nc2ccccc2c(=O)[nH]1,[M-H]-,137763,137765,284.14045,22,45.0,CC1CC1NC(=O)CCCc1nc2ccccc2c(=O)[nH]1,7 +neg,test,549,NEG-C003397,CC1CC2OCC3(O)CCC(O)C(C14CC(c1ccoc1)OC4=O)C23CO,[M-H]-,297474,297476,377.16058,8,30.0,CC1CC2OCC3(O)CCC(O)C(C14CC(c1cocc1)OC4=O)C23CO,4 +neg,test,550,NEG-C003402,CC1CCC(N2CC(C(=O)O)CC2=O)CC1,[M-H]-,32342,32344,224.12922,7,20.0,CC1CCC(N2CC(C(=O)O)CC2=O)CC1,4 +neg,test,551,NEG-C003409,CC1CCC(O)(c2nc(CS(=O)(=O)NC3CC3)no2)CC1,[M-H]-,52160,52162,314.118,27,15.0,CC1CCC(O)(c2nc(CS(=O)(=O)NC3CC3)no2)CC1,4 +neg,test,552,NEG-C003410,CC1CCC/C=C/C(=O)c2c(O)cc(O)cc2CC(=O)O1,[M-H]-,136254,136256,289.10815,102,60.0,CC1CCC/C=C/C(=O)c2c(cc(O)cc2O)CC(=O)O1,7 +neg,test,553,NEG-C003417,CC1CCC2(C)C(CC(O)C(O)C23CO3)C1(C)CCC1=CC(=O)OC1O,[M-H]-,540910,540912,365.19696,139,20.0,CC1CCC2(C)C(CC(O)C(O)C23CO3)C1(C)CCC1=CC(=O)OC1O,4 +neg,test,554,NEG-C003430,CC1CCC2C(C)(C)C(O)CCC2(C)C12Cc1c(O)cc3c(c1O2)C(N)=NC3,[M-H]-,548130,548132,383.23402,14,60.0,CC1CCC2C(C)(C)C(O)CCC2(C)C12Cc1c(O)cc3CN=C(N)c3c1O2,5 +neg,test,555,NEG-C003445,CC1CCCCC1CC(=O)N1CCCC(Cc2nn[nH]n2)C1,[M-H]-,154623,154625,304.21428,6,20.0,CC1CCCCC1CC(=O)N1CCCC(Cc2n[nH]nn2)C1,4 +neg,test,556,NEG-C003447,CC1CCCCC1NC(=O)C1COCC(=O)N1Cc1cccs1,[M-H]-,192748,192750,335.14349,3,45.0,CC1CCCCC1NC(=O)C1COCC(=O)N1Cc1cccs1,0 +neg,test,557,NEG-C003448,CC1CCCCC1NC(=O)CSc1nnc(-c2ccccc2)n1N,[M-H]-,470588,470590,344.15506,11,20.0,CC1CCCCC1NC(=O)CSc1nnc(-c2ccccc2)n1N,7 +neg,test,558,NEG-C003450,CC1CCCCCCCc2cc(O)cc(O)c2C(=O)O1,[M-H]-,149981,149983,277.14453,7,20.0,CC1CCCCCCCc2c(C(=O)O1)c(O)cc(O)c2,4 +neg,test,559,NEG-C003460,CC1CCCN(CCCNC(=O)c2nc(CCS(=O)(=O)c3ccc(F)cc3)no2)C1,[M-H]-,297710,297712,437.16643,4,15.0,CC1CCCN(CCCNC(=O)c2nc(CCS(=O)(=O)c3ccc(F)cc3)no2)C1,4 +neg,test,560,NEG-C003465,CC1CCCN(c2cc(C(=O)O)ccn2)C1,[M-H]-,29137,29139,219.1139,5,30.0,CC1CCCN(c2nccc(C(=O)O)c2)C1,3 +neg,test,561,NEG-C003475,CC1CCN(C(=O)CNC(=O)c2c[nH]c3ccccc3c2=O)C1,[M-H]-,175411,175413,312.13537,28,45.0,CC1CCN(C(=O)CNC(=O)c2c[nH]c3ccccc3c2=O)C1,7 +neg,test,562,NEG-C003479,CC1CCN(C(=O)c2c(C(=O)O)cnn2C)CC1,[M-H]-,30298,30300,250.11972,9,60.0,CC1CCN(C(=O)c2c(C(=O)O)cnn2C)CC1,4 +neg,test,563,NEG-C003481,CC1CCN(C(=O)c2cccc(NC(=O)c3cccs3)c2)CC1,[M-H]-,217125,217127,327.11727,11,60.0,CC1CCN(C(=O)c2cccc(NC(=O)c3cccs3)c2)CC1,7 +neg,test,564,NEG-C003482,CC1CCN(C(CNC(=O)c2ccccc2Cn2cncn2)c2ccccc2)CC1,[M-H]-,369466,369468,402.22994,5,20.0,CC1CCN(C(CNC(=O)c2ccccc2Cn2cncn2)c2ccccc2)CC1,3 +neg,test,565,NEG-C003484,CC1CCN(CCNC(=O)c2nc(CCS(=O)(=O)c3ccccc3)no2)CC1,[M-H]-,480844,480846,405.1602,3,20.0,CC1CCN(CCNC(=O)c2nc(CCS(=O)(=O)c3ccccc3)no2)CC1,3 +neg,test,566,NEG-C003496,CC1CC[C@]2(C(=O)OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)CC[C@]3(C(=O)O)C(=CCC4[C@@]5(C)CC[C@H](OC6OC(C)C(O)C(O)C6O)C(C)(C)C5CC[C@]43C)C2C1C,[M-H]-,423822,423824,955.4908,5,60.0,CC1CC[C@]2(C(=O)OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)CC[C@]3(C(=O)O)C(=CCC4[C@@]5(C)CC[C@H](OC6OC(C)C(O)C(O)C6O)C(C)(C)C5CC[C@]43C)C2C1C,4 +neg,test,567,NEG-C003511,CC1CN(C(=O)C(C)NS(=O)(=O)c2cccc(Cl)c2)CC(C)O1,[M-H]-,107779,107781,359.08378,5,20.0,CC1CN(C(=O)C(C)NS(=O)(=O)c2cc(Cl)ccc2)CC(C)O1,4 +neg,test,568,NEG-C003529,CC1CN(S(=O)(=O)c2ccc(C(=O)Nc3cc(Cl)cc(Cl)c3)cc2)CC(C)O1,[M-H]-,251259,251261,441.04481,24,60.0,CC1CN(S(=O)(=O)c2ccc(C(=O)Nc3cc(Cl)cc(Cl)c3)cc2)CC(C)O1,4 +neg,test,569,NEG-C003533,CC1CN(c2ncccc2C(F)(F)F)CC1C(=O)O,[M-H]-,449473,449475,273.08564,52,20.0,CC1CN(c2c(C(F)(F)F)cccn2)CC1C(=O)O,4 +neg,test,570,NEG-C003539,CC1Cc2cc(C(=O)O)ccc2N1S(C)(=O)=O,[M-H]-,15210,15212,254.04925,16,20.0,CC1Cc2c(ccc(C(=O)O)c2)N1S(C)(=O)=O,7 +neg,test,571,NEG-C003541,CC1Cc2cc(O)c(O)cc2C(c2ccc(O)c(O)c2)C1C,[M-H]-,219855,219857,299.12888,4,20.0,CC1Cc2cc(O)c(O)cc2C(c2cc(O)c(O)cc2)C1C,4 +neg,test,572,NEG-C003542,CC1Cc2cc(S(=O)(=O)NC3CC(Cn4cccn4)C3)ccc2O1,[M-H]-,183598,183600,346.12309,7,20.0,CC1Cc2c(ccc(S(=O)(=O)NC3CC(Cn4cccn4)C3)c2)O1,7 +neg,test,573,NEG-C003546,CC1Cc2ccccc2N1C1CCN(C(=O)C2CCCN(C(=O)c3ccc4[nH]ncc4c3)C2)CC1,[M-H]-,399614,399616,470.25615,5,20.0,CC1Cc2ccccc2N1C1CCN(C(=O)C2CCCN(C(=O)c3cc4c(cc3)[nH]nc4)C2)CC1,4 +neg,test,574,NEG-C003561,CC1OC(CC(=O)O)CC23OC12C(=O)c1c(O)cccc1C3=O,[M-H]-,122260,122262,317.06668,113,20.0,CC1OC(CC(=O)O)CC23OC12C(=O)c1c(cccc1O)C3=O,4 +neg,test,575,NEG-C003576,CC1OC(OC2C(OC3C(OC4C(OC5CCC6(C)C(CCC7(C)C6CC=C6C8CC(C)(C(=O)O)CCC8(C)CCC67C)C5(C)CO)OC(C(=O)O)C(O)C4O)OC(C(=O)O)C(O)C3O)OC(C(=O)O)C(O)C2O)C(O)C(O)C1O,[M-H]-,557028,557030,1145.50216,9,20.0,CC1OC(OC2C(OC3C(OC4C(OC5CCC6(C)C(CCC7(C)C6CC=C6C8CC(C)(C(=O)O)CCC8(C)CCC67C)C5(C)CO)OC(C(=O)O)C(O)C4O)OC(C(=O)O)C(O)C3O)OC(C(=O)O)C(O)C2O)C(O)C(O)C1O,5 +neg,test,576,NEG-C003597,CC1Oc2ccc(S(=O)(=O)N3CCC(C(=O)NC4CCCC4)CC3)cc2NC1=O,[M-H]-,484625,484627,420.15987,79,20.0,CC1Oc2ccc(S(=O)(=O)N3CCC(C(=O)NC4CCCC4)CC3)cc2NC1=O,3 +neg,test,577,NEG-C003598,CC1Oc2ccc(S(=O)(=O)N3CCOc4ccccc43)cc2NC1=O,[M-H]-,164881,164883,359.07072,32,20.0,CC1Oc2c(cc(S(=O)(=O)N3CCOc4ccccc43)cc2)NC1=O,7 +neg,test,578,NEG-C003602,CC1Oc2ccccc2OC1C(=O)Nc1ccc2c(c1)N(C)S(=O)(=O)N2C,[M-H]-,214087,214089,388.09727,17,20.0,CC1Oc2ccccc2OC1C(=O)Nc1cc2c(cc1)N(C)S(=O)(=O)N2C,7 +neg,test,579,NEG-C003605,CC1SC(N/N=C/c2cccc(Br)c2)=NC1=O,[M-H]-,503452,503454,309.96552,6,20.0,CC1SC(N/N=C/c2cccc(Br)c2)=NC1=O,8 +neg,test,580,NEG-C003606,CC1SC2(C(=O)Nc3ccccc32)N(c2ccc3ccccc3c2)C1=O,[M-H]-,303658,303660,359.08597,70,20.0,CC1SC2(C(=O)Nc3ccccc32)N(c2ccc3ccccc3c2)C1=O,7 +neg,test,581,NEG-C003607,CC1Sc2ccc(C(=O)O)cc2NC1=O,[M-H]-,9885,9887,222.02304,77,20.0,CC1Sc2c(cc(C(=O)O)cc2)NC1=O,7 +neg,test,582,NEG-C003608,CC1c2cc3c(cc2C2(CCCC2)CN1C(=O)Nc1ccc(F)c(C(N)=O)c1)OCCO3,[M-H]-,549100,549102,438.18346,21,45.0,CC1c2cc3c(cc2C2(CCCC2)CN1C(=O)Nc1cc(C(N)=O)c(F)cc1)OCCO3,4 +neg,test,583,NEG-C003609,CC1c2nnc(C3CCCC3)n2CCN1C(=O)Nc1ccn(Cc2ccncc2)n1,[M-H]-,322378,322380,405.21568,14,30.0,CC1c2nnc(C3CCCC3)n2CCN1C(=O)Nc1nn(Cc2ccncc2)cc1,4 +neg,test,584,NEG-C003612,CCC(=O)N1CCC(C(=O)O)C1,[M-H]-,501696,501698,170.08227,15,20.0,CCC(=O)N1CCC(C(=O)O)C1,7 +neg,test,585,NEG-C003620,CCC(=O)N1CCCCC1C(=O)O,[M-H]-,442906,442908,184.09792,6,20.0,CCC(=O)N1CCCCC1C(=O)O,3 +neg,test,586,NEG-C003625,CCC(=O)N1CC[C@H](Nc2ncnc3c2CN(c2cnc(OC)c(C(F)(F)F)c2)CC3)C1,[M-H]-,319597,319599,449.19183,10,20.0,CCC(=O)N1CC[C@H](Nc2ncnc3c2CN(c2cc(C(F)(F)F)c(OC)nc2)CC3)C1,4 +neg,test,587,NEG-C003626,CCC(=O)N1CCc2ccc(NC(=O)Nc3ccccc3F)cc2C1,[M-H]-,251862,251864,340.14668,11,20.0,CCC(=O)N1CCc2ccc(NC(=O)Nc3ccccc3F)cc2C1,7 +neg,test,588,NEG-C003628,CCC(=O)NC(=S)Nc1ccc(-c2nc3cc(C)ccc3o2)cc1,[M-H]-,207213,207215,338.09687,8,60.0,CCC(=O)NC(=S)Nc1ccc(-c2nc3cc(C)ccc3o2)cc1,4 +neg,test,589,NEG-C003633,CCC(=O)N[C@@H]1CC[C@H](C(=O)O)C1,[M-H]-,442927,442929,184.09792,6,30.0,CCC(=O)N[C@@H]1CC[C@H](C(=O)O)C1,7 +neg,test,590,NEG-C003638,CCC(=O)Nc1ccc(/C(C)=N/NC(=O)c2ccc(C)s2)cc1,[M-H]-,524077,524079,328.11252,11,20.0,CCC(=O)Nc1ccc(/C(C)=N/NC(=O)c2ccc(C)s2)cc1,4 +neg,test,591,NEG-C003640,CCC(=O)Nc1ccc(C(=O)N/N=C/c2sccc2C)cc1,[M-H]-,517425,517427,314.09687,30,45.0,CCC(=O)Nc1ccc(C(=O)N/N=C/c2sccc2C)cc1,7 +neg,test,592,NEG-C003649,CCC(=O)Nc1ccc2c(c1)CN(C(=O)c1ccccc1OC)C(C(=O)N1CCCCC1)C2,[M-H]-,387933,387935,448.22418,5,45.0,CCC(=O)Nc1ccc2c(c1)CN(C(=O)c1ccccc1OC)C(C(=O)N1CCCCC1)C2,3 +neg,test,593,NEG-C003657,CCC(=O)Nc1nn(CC(C)C)c2nc3ccc(OC)cc3cc12,[M-H]-,225435,225437,325.167,8,45.0,CCC(=O)Nc1nn(CC(C)C)c2nc3ccc(OC)cc3cc12,3 +neg,test,594,NEG-C003669,CCC(C(=O)NCCC(O)c1ccc2c(c1)OCO2)c1ccccc1,[M-H]-,291321,291323,340.15543,4,60.0,CCC(C(=O)NCCC(O)c1ccc2c(c1)OCO2)c1ccccc1,4 +neg,test,595,NEG-C003702,CCC(C)(C)CNC(=O)N1CCS(=O)(=NS(C)(=O)=O)CC1,[M-H]-,34175,34177,338.12137,15,20.0,CCC(C)(C)CNC(=O)N1CCS(=O)(=NS(C)(=O)=O)CC1,7 +neg,test,596,NEG-C003703,CCC(C)(C)N=C(N)NC#N,[M-H]-,431969,431971,153.11457,10,20.0,CCC(C)(C)N=C(N)NC#N,7 +neg,test,597,NEG-C003704,CCC(C)(C)N=C(NC#N)Nc1cccnc1,[M-H]-,506139,506141,230.14112,12,20.0,CCC(C)(C)N=C(NC#N)Nc1cnccc1,4 +neg,test,598,NEG-C003707,CCC(C)(O)C1(C(=O)O)COC(=O)C1,[M-H]-,442677,442679,201.07685,31,20.0,CCC(C)(O)C1(C(=O)O)COC(=O)C1,7 +neg,test,599,NEG-C003715,CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2=CN1CCCC(=O)O,[M-H]-,550731,550733,474.16889,22,20.0,CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2=CN1CCCC(=O)O,4 +neg,test,600,NEG-C003717,CCC(C)/C=C/C=C/CC(C)CC(C)/C=C/C=C/C(O)C(CO)C(=O)NC(CCCCN=C(N)N)C(=O)O,[M-H]-,404724,404726,533.37084,7,20.0,CCC(C)/C=C/C=C/CC(C)CC(C)/C=C/C=C/C(O)C(CO)C(=O)NC(CCCCN=C(N)N)C(=O)O,4 +neg,test,601,NEG-C003720,CCC(C)C(=O)O[C@H]1CCC=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@H]21,[M-H]-,361104,361106,407.24391,10,20.0,CCC(C)C(=O)O[C@H]1CCC=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@H]21,7 +neg,test,602,NEG-C003726,CCC(C)C(CC(O)CC(=O)O)OC(=O)CC(O)CC(OC1OC(CO)C(O)C1O)C(C)CC,[M-H]-,548386,548388,493.26544,15,60.0,CCC(C)C(CC(O)CC(=O)O)OC(=O)CC(O)CC(OC1OC(CO)C(O)C1O)C(C)CC,7 +neg,test,603,NEG-C003727,CCC(C)C(CO)NC(=O)Cn1ccc2c(cnc3ccnn32)c1=O,[M-H]-,525810,525812,342.15716,10,30.0,CCC(C)C(CO)NC(=O)Cn1ccc2c(cnc3ccnn32)c1=O,12 +neg,test,604,NEG-C003731,CCC(C)C(NC(=O)Nc1ccccc1)c1nc2ccccc2[nH]1,[M-H]-,259642,259644,321.17208,7,15.0,CCC(C)C(NC(=O)Nc1ccccc1)c1nc2ccccc2[nH]1,7 +neg,test,605,NEG-C003733,CCC(C)C(NC(=O)c1ccc2c(c1)OCO2)C(=O)Nc1nc2ccccc2[nH]1,[M-H]-,313936,313938,393.15683,24,60.0,CCC(C)C(NC(=O)c1ccc2c(c1)OCO2)C(=O)Nc1nc2ccccc2[nH]1,7 +neg,test,606,NEG-C003742,CCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@H]([C@H](O)CC(N)=O)NC(=O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O,[M-H]-,425093,425095,1063.55687,8,20.0,CCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@H]([C@H](O)CC(N)=O)NC(=O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O,7 +neg,test,607,NEG-C003750,CCC(C)NC(=O)Cn1ncc2c(c1=O)N(C)C(=O)CS2,[M-H]-,452343,452345,309.10269,3,20.0,CCC(C)NC(=O)Cn1ncc2c(c1=O)N(C)C(=O)CS2,0 +neg,test,608,NEG-C003754,CCC(C)NS(=O)(=O)c1c(C)[nH]c(C)c1-c1nnc(C)o1,[M-H]-,51623,51625,311.11834,76,20.0,CCC(C)NS(=O)(=O)c1c(C)[nH]c(C)c1-c1nnc(C)o1,7 +neg,test,609,NEG-C003764,CCC(C)c1ccc(NC(=O)Cn2nc(C(F)F)cc2C)cc1,[M-H]-,182334,182336,320.15799,11,45.0,CCC(C)c1ccc(NC(=O)Cn2nc(C(F)F)cc2C)cc1,7 +neg,test,610,NEG-C003766,CCC(C)c1ccccc1NC(=O)c1ccc2nsnc2c1,[M-H]-,168383,168385,310.10196,15,45.0,CCC(C)c1ccccc1NC(=O)c1ccc2nsnc2c1,7 +neg,test,611,NEG-C003780,CCC(CC)C(=O)N1CCC(NC(=O)N2CCN(CC(=O)Nc3ccccc3Cl)CC2)CC1,[M-H]-,494396,494398,476.24339,3,60.0,CCC(CC)C(=O)N1CCC(NC(=O)N2CCN(CC(=O)Nc3ccccc3Cl)CC2)CC1,4 +neg,test,612,NEG-C003789,CCC(CC)C(=O)Nc1nonc1-c1ccc(OC)c(OC)c1,[M-H]-,463736,463738,318.14593,13,30.0,CCC(CC)C(=O)Nc1nonc1-c1ccc(OC)c(OC)c1,7 +neg,test,613,NEG-C003792,CCC(CC)C1CC(NC(=O)c2ccc(C#N)c(Cl)c2)CCO1,[M-H]-,226729,226731,333.13753,7,20.0,CCC(CC)C1CC(NC(=O)c2cc(Cl)c(C#N)cc2)CCO1,5 +neg,test,614,NEG-C003806,CCC(CNc1ncnc2cnccc12)(OC)c1ccccc1,[M-H]-,218352,218354,307.15643,5,20.0,CCC(CNc1ncnc2cnccc12)(OC)c1ccccc1,3 +neg,test,615,NEG-C003812,CCC(Cc1c(I)cc(I)c(N)c1I)C(=O)O,[M-H]-,12907,12909,569.79295,3,20.0,CCC(Cc1c(I)c(N)c(I)cc1I)C(=O)O,0 +neg,test,616,NEG-C003813,CCC(N)(C(=O)O)c1cccc(Cl)c1,[M-H]-,2382,2384,212.04838,3,20.0,CCC(N)(C(=O)O)c1cc(Cl)ccc1,1 +neg,test,617,NEG-C003819,CCC(NC(=O)CC(NC(=O)C(CO)NC(=O)C(CC)NC(=O)c1ccc[nH]1)c1ccccc1)C(=O)O,[M-H]-,381535,381537,514.23072,59,60.0,CCC(NC(=O)CC(NC(=O)C(CO)NC(=O)C(CC)NC(=O)c1ccc[nH]1)c1ccccc1)C(=O)O,7 +neg,test,618,NEG-C003829,CCC(NC(=O)c1cc2cc(OC)ccc2n1C)C(=O)NCCc1c[nH]c2ccccc12,[M-H]-,378911,378913,431.20887,4,20.0,CCC(NC(=O)c1cc2c(ccc(OC)c2)n1C)C(=O)NCCc1c[nH]c2ccccc12,4 +neg,test,619,NEG-C003837,CCC(Nc1ccc(C)cc1C)C(=O)N/N=C/c1cccc(C)n1,[M-H]-,264746,264748,323.18774,10,30.0,CCC(Nc1ccc(C)cc1C)C(=O)N/N=C/c1cccc(C)n1,9 +neg,test,620,NEG-C003840,CCC(O)CC1CCC(C(C)C(=O)OC(C)CC2CCC(C(C)C(=O)OC(C)CC3CCC(C(C)C(=O)OC(C)CC4CCC(C(C)C(=O)O)O4)O3)O2)O1,[M-H]-,555980,555982,767.45872,18,30.0,CCC(O)CC1CCC(C(C)C(=O)OC(C)CC2CCC(C(C)C(=O)OC(C)CC3CCC(C(C)C(=O)OC(C)CC4CCC(C(C)C(=O)O)O4)O3)O2)O1,7 +neg,test,621,NEG-C003841,CCC(O)CC1CCC(C(C)C(=O)OC(CC)CC2CCC(C(C)C(=O)O)O2)O1,[M-H]-,347297,347299,413.25448,25,20.0,CCC(O)CC1CCC(C(C)C(=O)OC(CC)CC2CCC(C(C)C(=O)O)O2)O1,4 +neg,test,622,NEG-C003845,CCC(Sc1ccccc1)C(=O)Nc1nnc(-c2ccccc2)s1,[M-H]-,207849,207851,354.07403,18,20.0,CCC(Sc1ccccc1)C(=O)Nc1nnc(-c2ccccc2)s1,7 +neg,test,623,NEG-C003856,CCC1(C(=O)N2CCc3c(cccc3C(=O)O)C2)CC1,[M-H]-,140672,140674,272.12922,14,60.0,CCC1(C(=O)N2CCc3c(cccc3C(=O)O)C2)CC1,4 +neg,test,624,NEG-C003860,CCC1(C(=O)O)CCN(S(=O)(=O)c2cncc(F)c2)CC1,[M-H]-,46796,46798,315.08203,7,20.0,CCC1(C(=O)O)CCN(S(=O)(=O)c2cncc(F)c2)CC1,7 +neg,test,625,NEG-C003868,CCC1(CC)NC(=O)N(CC(=O)N[C@@H]2CCCc3ccc(F)cc32)C1=O,[M-H]-,480597,480599,360.17289,52,60.0,CCC1(CC)NC(=O)N(CC(=O)N[C@@H]2CCCc3c2cc(F)cc3)C1=O,7 +neg,test,626,NEG-C003889,CCC1C(=O)NCCN1C(=S)NC(=O)c1ccc(C)c(I)c1,[M-H]-,98966,98968,430.00917,4,20.0,CCC1C(=O)NCCN1C(=S)NC(=O)c1ccc(C)c(I)c1,7 +neg,test,627,NEG-C003895,CCC1CC(C(=O)Nc2c[nH]c(C(N)=O)c2)CCO1,[M-H]-,50097,50099,264.13537,6,20.0,CCC1CC(C(=O)Nc2c[nH]c(C(N)=O)c2)CCO1,7 +neg,test,628,NEG-C003898,CCC1CCC(O)(C(=O)O)CC1,[M-H]-,443215,443217,171.10267,4,60.0,CCC1CCC(O)(C(=O)O)CC1,7 +neg,test,629,NEG-C003900,CCC1CCCCN1C(=O)Cc1csc(NC(=O)C2CC2)n1,[M-H]-,150472,150474,320.14382,64,20.0,CCC1CCCCN1C(=O)Cc1csc(NC(=O)C2CC2)n1,10 +neg,test,630,NEG-C003901,CCC1CCCCN1CCCNC(=O)c1ccc2c(=O)n(Cc3ccc(OC)cc3)c(=O)[nH]c2c1,[M-H]-,395327,395329,477.25073,48,20.0,CCC1CCCCN1CCCNC(=O)c1cc2c(cc1)c(=O)n(Cc1ccc(OC)cc1)c(=O)[nH]2,3 +neg,test,631,NEG-C003904,CCC1CCc2nc(NC(=O)CN(C)S(C)(=O)=O)sc2C1,[M-H]-,52076,52078,330.09516,26,30.0,CCC1CCc2c(C1)sc(NC(=O)CN(C)S(C)(=O)=O)n2,7 +neg,test,632,NEG-C003915,CCC1SC(CC)C(=O)N(CC(=O)NC2CCCCC2)C1=O,[M-H]-,154120,154122,325.15914,22,30.0,CCC1SC(CC)C(=O)N(CC(=O)NC2CCCCC2)C1=O,7 +neg,test,633,NEG-C003919,CCC1c2ccccc2CCN1C(=O)Cc1ccc(-n2cnnn2)cc1,[M-H]-,285195,285197,346.16733,3,20.0,CCC1c2ccccc2CCN1C(=O)Cc1ccc(-n2cnnn2)cc1,1 +neg,test,634,NEG-C003925,CCCC(=O)N1CCCCC1C(=O)Nc1nc2ccccc2[nH]1,[M-H]-,187645,187647,313.167,8,60.0,CCCC(=O)N1CCCCC1C(=O)Nc1nc2ccccc2[nH]1,4 +neg,test,635,NEG-C003932,CCCC(=O)NCC(c1ccc(OCC)c(OC)c1)c1c[nH]c2ccccc12,[M-H]-,357661,357663,379.20272,3,20.0,CCCC(=O)NCC(c1cc(OC)c(OCC)cc1)c1c[nH]c2ccccc12,7 +neg,test,636,NEG-C003937,CCCC(=O)Nc1ccc(Cl)c(NC(=O)c2ccncc2)c1,[M-H]-,125577,125579,316.08583,11,20.0,CCCC(=O)Nc1ccc(Cl)c(NC(=O)c2ccncc2)c1,3 +neg,test,637,NEG-C003939,CCCC(=O)Nc1ccc(NC(=O)c2ccc3nsnc3c2)cc1,[M-H]-,522761,522763,339.09212,38,20.0,CCCC(=O)Nc1ccc(NC(=O)c2ccc3nsnc3c2)cc1,7 +neg,test,638,NEG-C003959,CCCC(CCC)C(=O)N1CCCN(C2=NS(=O)(=O)C(c3ccc(F)cc3)=C2C)CC1,[M-H]-,359984,359986,448.20756,5,30.0,CCCC(CCC)C(=O)N1CCCN(C2=NS(=O)(=O)C(c3ccc(F)cc3)=C2C)CC1,4 +neg,test,639,NEG-C003960,CCCC(CCC)C(=O)NCCc1c[nH]c2ccc(C)cc12,[M-H]-,271091,271093,299.21289,9,20.0,CCCC(CCC)C(=O)NCCc1c[nH]c2ccc(C)cc12,3 +neg,test,640,NEG-C003966,CCCC(N)C(=O)N(C)Cc1nc(=O)c2sccc2[nH]1,[M-H]-,49286,49288,293.10777,17,60.0,CCCC(N)C(=O)N(C)Cc1nc(=O)c2c(ccs2)[nH]1,4 +neg,test,641,NEG-C003968,CCCC(NC(=O)Cc1ccc(-n2cnnn2)cc1)C(=O)Nc1cccc(N2CCCC2)c1,[M-H]-,549552,549554,446.231,19,30.0,CCCC(NC(=O)Cc1ccc(-n2cnnn2)cc1)C(=O)Nc1cc(N2CCCC2)ccc1,4 +neg,test,642,NEG-C003970,CCCC(NC(=O)c1cc2ccccc2[nH]1)C(=O)O,[M-H]-,66571,66573,259.10882,25,20.0,CCCC(NC(=O)c1cc2ccccc2[nH]1)C(=O)O,7 +neg,test,643,NEG-C003972,CCCC1=CC2=C(CO1)C(=O)C(C)(OC(=O)c1c(C)cc(OC)cc1O)C(O)C2,[M-H]-,341716,341718,401.16058,27,20.0,CCCC1=CC2=C(CO1)C(=O)C(C)(OC(=O)c1c(O)cc(OC)cc1C)C(O)C2,4 +neg,test,644,NEG-C003974,CCCC1CCc2c(sc(NC(=O)c3ccc(Br)o3)c2C(N)=O)C1,[M-H]-,173775,173777,409.0227,5,60.0,CCCC1CCc2c(C1)sc(NC(=O)c1ccc(Br)o1)c2C(N)=O,4 +neg,test,645,NEG-C003988,CCCCC(=O)Nc1nnc(Cc2ccc(Cl)cc2Cl)s1,[M-H]-,62838,62840,342.02401,8,45.0,CCCCC(=O)Nc1nnc(Cc2ccc(Cl)cc2Cl)s1,4 +neg,test,646,NEG-C003999,CCCCC(CC)COC(=O)c1ccccc1C(=O)O,[M-H]-,149966,149968,277.14453,9,60.0,CCCCC(CC)COC(=O)c1ccccc1C(=O)O,4 +neg,test,647,NEG-C004004,CCCCC(NC(=O)c1cc2c(OC)ccc(OC)c2[nH]1)C(=O)O,[M-H]-,525911,525913,333.1456,28,60.0,CCCCC(NC(=O)c1cc2c(OC)ccc(OC)c2[nH]1)C(=O)O,4 +neg,test,648,NEG-C004007,CCCCC(NS(=O)(=O)c1ccc2c(c1)CCC(=O)N2)C(=O)O,[M-H]-,106225,106227,339.10202,24,20.0,CCCCC(NS(=O)(=O)c1cc2c(cc1)NC(=O)CC2)C(=O)O,12 +neg,test,649,NEG-C004013,CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,[M-H]-,379102,379104,427.22518,13,20.0,CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1,12 +neg,test,650,NEG-C004023,CCCCCC(=O)N1CCS(=O)(=O)CC1C(=O)O,[M-H]-,18958,18960,276.09112,14,15.0,CCCCCC(=O)N1CCS(=O)(=O)CC1C(=O)O,4 +neg,test,651,NEG-C004024,CCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCCCCCC(N)=O)[C@@H](C)CC,[M-H]-,397045,397047,503.32389,14,20.0,CCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCCCCCC(N)=O)[C@@H](C)CC,5 +neg,test,652,NEG-C004033,CCCCCC/C=C\CCCCCCCc1cccc(O)c1C(=O)O,[M-H]-,546590,546592,345.24352,13,20.0,CCCCCC/C=C\CCCCCCCc1c(C(=O)O)c(O)ccc1,5 +neg,test,653,NEG-C004034,CCCCCC1CC(CC(C)C(=O)Nc2nncs2)C(=O)O1,[M-H]-,112509,112511,324.13874,21,20.0,CCCCCC1CC(CC(C)C(=O)Nc2nncs2)C(=O)O1,12 +neg,test,654,NEG-C004037,CCCCCCC(C(=O)O)C(O)CC(=O)O,[M-H]-,19215,19217,231.1238,38,20.0,CCCCCCC(C(=O)O)C(O)CC(=O)O,4 +neg,test,655,NEG-C004040,CCCCCCC(O)CCCCCC/C=C/[C@H](O)[C@@H](OC(C)=O)[C@H](O)[C@H](N)C(=O)O,[M-H]-,347340,347342,430.28103,27,20.0,CCCCCCC(O)CCCCCC/C=C/[C@H](O)[C@@H](OC(C)=O)[C@H](O)[C@H](N)C(=O)O,7 +neg,test,656,NEG-C004043,CCCCCCCC(=O)C(C)NC(=O)CCC(=O)O,[M-H]-,511766,511768,270.17108,41,60.0,CCCCCCCC(=O)C(C)NC(=O)CCC(=O)O,4 +neg,test,657,NEG-C004044,CCCCCCCC(=O)OC1C=C(CO)C(O)(CO)C2(C)C(O)CCC(C)(C)C12,[M-H]-,361297,361299,411.27521,17,20.0,CCCCCCCC(=O)OC1C=C(CO)C(O)(CO)C2(C)C(O)CCC(C)(C)C12,4 +neg,test,658,NEG-C004048,CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@@H](O)[C@@H]1O,[M-H]-,397219,397221,506.32356,9,20.0,CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@@H](O)[C@@H]1O,4 +neg,test,659,NEG-C004056,CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C,[M-H]-,501043,501045,1618.70309,5,20.0,CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C,1 +neg,test,660,NEG-C004058,CCCCCCCCCCC(C(=O)O)C(O)CC(=O)O,[M-H]-,460493,460495,287.1864,22,30.0,CCCCCCCCCCC(C(=O)O)C(O)CC(=O)O,4 +neg,test,661,NEG-C004068,CCCCCCCCCCCCCCCCCCOS(=O)(=O)O,[M-H]-,238486,238488,349.2418,3,20.0,CCCCCCCCCCCCCCCCCCOS(=O)(=O)O,5 +neg,test,662,NEG-C004070,CCCCCCCCCCCCCCCc1cccc(O)c1O,[M-H]-,327558,327560,319.26425,12,20.0,CCCCCCCCCCCCCCCc1c(O)c(O)ccc1,4 +neg,test,663,NEG-C004077,CCCCCCCCCC[C@H](C(=O)O)[C@@](O)(CCC(=O)O)C(=O)O,[M-H]-,197791,197793,345.19188,13,20.0,CCCCCCCCCC[C@H](C(=O)O)[C@@](O)(CCC(=O)O)C(=O)O,4 +neg,test,664,NEG-C004086,CCCCCCCc1[nH]c2ccccc2c(=O)c1O,[M-H]-,520411,520413,258.14995,43,20.0,CCCCCCCc1[nH]c2ccccc2c(=O)c1O,5 +neg,test,665,NEG-C004087,CCCCCCCc1c(O)cc(CC=C(C)C)c(O)c1C=O,[M-H]-,271735,271737,303.19657,59,45.0,CCCCCCCc1c(O)cc(CC=C(C)C)c(O)c1C=O,7 +neg,test,666,NEG-C004089,CCCCCCCc1cc(=O)c2ccccc2n1O,[M-H]-,520337,520339,258.14995,12,30.0,CCCCCCCc1cc(=O)c2ccccc2n1O,4 +neg,test,667,NEG-C004099,CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)O,[M-H]-,238387,238389,297.24352,5,20.0,CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)O,3 +neg,test,668,NEG-C004100,CCCCCC[C@H](O)[C@H]1C2=C(C[C@H]([C@@H](O)C3CC=CC(=O)O3)CC3=C(C(=O)OC3=O)[C@H]1O)C(O)OC2=O,[M-H]-,496148,496150,519.18719,81,20.0,CCCCCC[C@H](O)[C@H]1C2=C(C[C@H]([C@@H](O)C3CC=CC(=O)O3)CC3=C(C(=O)OC3=O)[C@H]1O)C(O)OC2=O,4 +neg,test,669,NEG-C004103,CCCCCCn1c(=O)c(C(=O)OCC)c(O)c2ccccc21,[M-H]-,229904,229906,316.15543,45,20.0,CCCCCCn1c(=O)c(C(=O)OCC)c(O)c2ccccc21,4 +neg,test,670,NEG-C004110,CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,[M-H]-,109976,109978,358.14199,70,20.0,CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,12 +neg,test,671,NEG-C004112,CCCCCOC(=O)c1ccc(Nc2nc(=O)[nH]nc2C)cc1,[M-H]-,143711,143713,315.14626,20,60.0,CCCCCOC(=O)c1ccc(Nc2nc(=O)[nH]nc2C)cc1,4 +neg,test,672,NEG-C004120,CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O,[M-H]-,541135,541137,353.23335,23,60.0,CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O,7 +neg,test,673,NEG-C004123,CCCCC[C@](C)(O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O,[M-H]-,327583,327585,367.249,105,20.0,CCCCC[C@](C)(O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O,22 +neg,test,674,NEG-C004125,CCCCCc1c(C)[nH]c(SCc2ccccc2Cl)nc1=O,[M-H]-,525241,525243,335.09904,6,60.0,CCCCCc1c(C)[nH]c(SCc2ccccc2Cl)nc1=O,4 +neg,test,675,NEG-C004127,CCCCCc1cc(O)cc(O)c1C(=O)O,[M-H]-,450538,450540,223.09758,35,30.0,CCCCCc1cc(O)cc(O)c1C(=O)O,7 +neg,test,676,NEG-C004129,CCCCCc1cc2cc(O)cc(Oc3c(O)cc(O)c(C(=O)O)c3CCCCC)c2c(=O)o1,[M-H]-,387706,387708,469.18679,26,30.0,CCCCCc1cc2cc(O)cc(Oc3c(O)cc(O)c(C(=O)O)c3CCCCC)c2c(=O)o1,7 +neg,test,677,NEG-C004132,CCCCCn1c(=O)[nH]c(=O)c2[nH]c(Cl)nc21,[M-H]-,3113,3115,255.06543,34,45.0,CCCCCn1c(=O)[nH]c(=O)c2c1nc(Cl)[nH]2,7 +neg,test,678,NEG-C004142,CCCCN(c1ccccc1C(=O)O)S(=O)(=O)c1cccc2cccnc12,[M-H]-,538490,538492,383.1071,10,30.0,CCCCN(c1ccccc1C(=O)O)S(=O)(=O)c1cccc2cccnc12,7 +neg,test,679,NEG-C004145,CCCCN1C(=O)NC(NC(=O)c2cccc(Cl)c2)(C(F)(F)F)C1=O,[M-H]-,89145,89147,376.06813,36,60.0,CCCCN1C(=O)NC(NC(=O)c2cc(Cl)ccc2)(C(F)(F)F)C1=O,7 +neg,test,680,NEG-C004146,CCCCN1C(=O)c2ccccc2C(C(=O)NCCc2c[nH]c3ccccc23)C12CCCC2,[M-H]-,399561,399563,442.25,9,30.0,CCCCN1C(=O)c2ccccc2C(C(=O)NCCc2c[nH]c3ccccc23)C12CCCC2,4 +neg,test,681,NEG-C004149,CCCCN1CNc2c(C(=O)OCC)sc3nc(SC)nc1c23,[M-H]-,106558,106560,351.09549,12,20.0,CCCCN1CNc2c(C(=O)OCC)sc3nc(SC)nc1c23,4 +neg,test,682,NEG-C004153,CCCCNC(=O)Cc1c(C)nc2nc(-c3ccccc3)nn2c1C,[M-H]-,262823,262825,336.18298,6,60.0,CCCCNC(=O)Cc1c(C)nc2nc(-c3ccccc3)nn2c1C,5 +neg,test,683,NEG-C004157,CCCCNC(=O)NS(=O)(=O)c1ccc(C(=O)OC(C)C)o1,[M-H]-,51310,51312,331.09693,70,20.0,CCCCNC(=O)NS(=O)(=O)c1ccc(C(=O)OC(C)C)o1,15 +neg,test,684,NEG-C004163,CCCCNC(=S)NNC(=O)c1c(Cl)c(C)nn1C,[M-H]-,18400,18402,302.08478,22,20.0,CCCCNC(=S)NNC(=O)c1c(Cl)c(C)nn1C,7 +neg,test,685,NEG-C004171,CCCCNc1ncc(C(=O)NCc2ccc(-n3ccnc3)cc2)c(NC2CCC(O)CC2)n1,[M-H]-,381556,381558,462.2623,9,60.0,CCCCNc1ncc(C(=O)NCc2ccc(-n3ccnc3)cc2)c(NC2CCC(O)CC2)n1,7 +neg,test,686,NEG-C004174,CCCCOC(=O)Nc1ccc(S(=O)(=O)Nn2cnnc2)cc1,[M-H]-,452166,452168,338.09285,16,45.0,CCCCOC(=O)Nc1ccc(S(=O)(=O)Nn2cnnc2)cc1,12 +neg,test,687,NEG-C004175,CCCCOC(=O)c1ccc(N2C(=O)C3CCC(C)CC3C2=O)cc1,[M-H]-,296070,296072,342.17108,3,20.0,CCCCOC(=O)c1ccc(N2C(=O)C3CCC(C)CC3C2=O)cc1,3 +neg,test,688,NEG-C004177,CCCCOC(=O)c1ccc(NC(=O)CNC(=O)c2cn(C)nc2OC)cc1,[M-H]-,265768,265770,387.16739,117,20.0,CCCCOC(=O)c1ccc(NC(=O)CNC(=O)c2cn(C)nc2OC)cc1,4 +neg,test,689,NEG-C004188,CCCCOc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1,[M-H]-,180196,180198,331.11219,4,20.0,CCCCOc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1,4 +neg,test,690,NEG-C004198,CCCCOc1ccc(NC(=O)N2CC3CC2C(=O)O3)cc1,[M-H]-,142856,142858,303.13503,22,20.0,CCCCOc1ccc(NC(=O)N2CC3CC2C(=O)O3)cc1,4 +neg,test,691,NEG-C004202,CCCCOc1ccc(NC(=O)NCC2CCN(C)CC2)cc1,[M-H]-,237291,237293,318.2187,4,20.0,CCCCOc1ccc(NC(=O)NCC2CCN(C)CC2)cc1,2 +neg,test,692,NEG-C004214,CCCCOc1nc(N)c2c(n1)N(Cc1cccc(CN3CCCC3)c1)CC(=O)N2,[M-H]-,491138,491140,409.23575,11,45.0,CCCCOc1nc(N)c2NC(=O)CN(Cc3cccc(CN4CCCC4)c3)c2n1,4 +neg,test,693,NEG-C004215,CCCCP(=O)(O)CCCN,[M-H]-,432210,432212,178.10024,3,60.0,CCCCP(=O)(O)CCCN,2 +neg,test,694,NEG-C004216,CCCCS(=N)(=O)CCC(N)C(=O)O,[M-H]-,436525,436527,221.09654,23,15.0,CCCCS(=N)(=O)CCC(N)C(=O)O,7 +neg,test,695,NEG-C004219,CCCCS(=O)(=O)N1CCCCC1CNS(C)(=O)=O,[M-H]-,19396,19398,311.11047,37,60.0,CCCCS(=O)(=O)N1CCCCC1CNS(C)(=O)=O,7 +neg,test,696,NEG-C004226,CCCCSc1nc(=O)c(I)c(C)[nH]1,[M-H]-,559156,559158,322.97206,14,20.0,CCCCSc1nc(=O)c(I)c(C)[nH]1,16 +neg,test,697,NEG-C004229,CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@H](C[C@@H](C)C[C@H](O)CCCCCC[C@H](O)[C@H](C)N)OC(=O)CC(CC(=O)O)C(=O)O,[M-H]-,414758,414760,704.38628,26,20.0,CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@H](C[C@@H](C)C[C@H](O)CCCCCC[C@H](O)[C@H](C)N)OC(=O)CC(CC(=O)O)C(=O)O,4 +neg,test,698,NEG-C004261,CCCCc1ccc(NS(=O)(=O)c2cn(C)nc2C)cc1,[M-H]-,108436,108438,306.12817,19,20.0,CCCCc1ccc(NS(=O)(=O)c2cn(C)nc2C)cc1,3 +neg,test,699,NEG-C004266,CCCCc1nc(Cl)c(C(=O)OC)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)s1,[M-H]-,486675,486677,455.10625,5,30.0,CCCCc1nc(Cl)c(C(=O)OC)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)s1,7 +neg,test,700,NEG-C004277,CCCCn1ccc(N2CCC(c3ccccc3)CC2)c(Cl)c1=O,[M-H]-,294313,294315,343.15827,12,20.0,CCCCn1ccc(N2CCC(c3ccccc3)CC2)c(Cl)c1=O,4 +neg,test,701,NEG-C004283,CCCCn1nnnc1NCc1ccc(OC)c(OC)c1OC,[M-H]-,113002,113004,320.17281,4,30.0,CCCCn1nnnc1NCc1ccc(OC)c(OC)c1OC,3 +neg,test,702,NEG-C004285,CCCN(C(=O)c1cc(Cl)c[nH]1)C1CC(=O)N(C)C1=O,[M-H]-,44903,44905,296.08074,12,60.0,CCCN(C(=O)c1cc(Cl)c[nH]1)C1CC(=O)N(C)C1=O,4 +neg,test,703,NEG-C004291,CCCN(CC(=O)O)C(=O)c1cnc2n1CCOC2,[M-H]-,30499,30501,266.11463,24,60.0,CCCN(CC(=O)O)C(=O)c1cnc2COCCn12,4 +neg,test,704,NEG-C004295,CCCN(CC(C)(C)O)C(=O)Nc1ccn2cc(C)nc2c1,[M-H]-,152711,152713,303.18265,23,20.0,CCCN(CC(C)(C)O)C(=O)Nc1cc2nc(C)cn2cc1,7 +neg,test,705,NEG-C004300,CCCN(CCC)C(=O)c1ccc(NC(=O)c2ccncc2)cc1,[M-H]-,480406,480408,324.17175,11,20.0,CCCN(CCC)C(=O)c1ccc(NC(=O)c2ccncc2)cc1,6 +neg,test,706,NEG-C004302,CCCN(CCC)C(=O)c1cnn(-c2ccccc2)c1NC(=O)c1cccc(F)c1,[M-H]-,354617,354619,407.18888,4,20.0,CCCN(CCC)C(=O)c1c(NC(=O)c2cc(F)ccc2)n(-c2ccccc2)nc1,4 +neg,test,707,NEG-C004303,CCCN(CCC)S(=O)(=O)c1cc(-c2c(C)nn3c2NC(=O)CCC3=O)ccc1OC,[M-H]-,324378,324380,447.17077,28,20.0,CCCN(CCC)S(=O)(=O)c1c(OC)ccc(-c2c3NC(=O)CCC(=O)n3nc2C)c1,7 +neg,test,708,NEG-C004305,CCCN(Cc1c(F)cccc1Cl)C(=O)c1cc(C(=O)O)[nH]n1,[M-H]-,89193,89195,338.07132,8,60.0,CCCN(Cc1c(F)cccc1Cl)C(=O)c1n[nH]c(C(=O)O)c1,7 +neg,test,709,NEG-C004312,CCCN1C(=O)COc2ccc(-c3noc(-c4cccc(NC(=O)c5ccco5)c4)n3)cc21,[M-H]-,362544,362546,443.13609,12,20.0,CCCN1C(=O)COc2ccc(-c3noc(-c4cccc(NC(=O)c5ccco5)c4)n3)cc21,3 +neg,test,710,NEG-C004313,CCCN1C(=O)c2c(C(=O)NCc3ccc(OC(C)C)cc3)ncn2CC1(C)C(=O)NC1CCCC1,[M-H]-,396186,396188,494.27728,21,60.0,CCCN1C(=O)c2c(C(=O)NCc3ccc(OC(C)C)cc3)ncn2CC1(C)C(=O)NC1CCCC1,4 +neg,test,711,NEG-C004322,CCCN1CCc2[nH]c(SCc3nc(-c4cccc(Cl)c4)oc3C)nc(=O)c2C1,[M-H]-,315114,315116,429.11575,5,60.0,CCCN1CCc2c(C1)c(=O)nc(SCc1c(C)oc(-c3cc(Cl)ccc3)n1)[nH]2,5 +neg,test,712,NEG-C004323,CCCN1Cc2cccc(NS(=O)(=O)c3ccccc3OC(F)F)c2C1,[M-H]-,216409,216411,381.10899,22,20.0,CCCN1Cc2c(C1)c(NS(=O)(=O)c1ccccc1OC(F)F)ccc2,4 +neg,test,713,NEG-C004346,CCCNc1nc(SCCC)nc2c1cnn2CCN,[M-H]-,53247,53249,293.15539,5,20.0,CCCNc1nc(SCCC)nc2c1cnn2CCN,3 +neg,test,714,NEG-C004359,CCCOc1ccc(C(=O)NC(=S)Nc2cccnc2Cl)cc1,[M-H]-,125656,125658,348.0579,4,20.0,CCCOc1ccc(C(=O)NC(=S)Nc2cccnc2Cl)cc1,1 +neg,test,715,NEG-C004378,CCCOc1ccccc1-c1nc2[nH][nH]nc-2c(=O)n1,[M-H]-,40645,40647,270.09965,4,20.0,CCCOc1ccccc1-c1nc(=O)c2n[nH][nH]c-2n1,3 +neg,test,716,NEG-C004379,CCCOc1ccccc1NC(=O)[C@H]1C[C@@H](C)[C@H](C(=O)O)O1,[M-H]-,147547,147549,306.1347,42,60.0,CCCOc1ccccc1NC(=O)[C@H]1C[C@@H](C)[C@H](C(=O)O)O1,7 +neg,test,717,NEG-C004381,CCCOc1cn(-c2ccc(F)cc2)nc1C(=O)Nc1nccs1,[M-H]-,123697,123699,345.0827,11,45.0,CCCOc1cn(-c2ccc(F)cc2)nc1C(=O)Nc1nccs1,4 +neg,test,718,NEG-C004385,CCCS(=O)(=O)N1CCCC(c2nc(C(=O)O)c(C)[nH]2)C1,[M-H]-,52128,52130,314.118,57,20.0,CCCS(=O)(=O)N1CCCC(c2nc(C(=O)O)c(C)[nH]2)C1,7 +neg,test,719,NEG-C004388,CCCS(=O)(=O)N1CCCc2cc(NC(=O)NCc3ccc(Cl)cc3)ccc21,[M-H]-,291653,291655,420.11541,4,30.0,CCCS(=O)(=O)N1CCCc2cc(NC(=O)NCc3ccc(Cl)cc3)ccc21,4 +neg,test,720,NEG-C004389,CCCS(=O)(=O)N1CCCc2cc(NC(=O)Nc3ccccc3OCC)ccc21,[M-H]-,323196,323198,416.16495,8,60.0,CCCS(=O)(=O)N1CCCc2cc(NC(=O)Nc3ccccc3OCC)ccc21,7 +neg,test,721,NEG-C004392,CCCS(=O)(=O)N1CCCc2cc(NS(=O)(=O)Cc3ccccc3Cl)ccc21,[M-H]-,261288,261290,441.0715,10,20.0,CCCS(=O)(=O)N1CCCc2cc(NS(=O)(=O)Cc3ccccc3Cl)ccc21,7 +neg,test,722,NEG-C004399,CCCS(=O)(=O)NCC1CC(=O)N(Cc2ccccc2)C1,[M-H]-,110406,110408,309.12784,26,20.0,CCCS(=O)(=O)NCC1CC(=O)N(Cc2ccccc2)C1,4 +neg,test,723,NEG-C004400,CCCS(=O)(=O)NCCNc1ccc(-n2cccn2)nn1,[M-H]-,31834,31836,309.11392,68,20.0,CCCS(=O)(=O)NCCNc1ccc(-n2cccn2)nn1,7 +neg,test,724,NEG-C004406,CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2c(C)cccn2c1C(=O)N/N=C/c1ccccc1,[M-H]-,547667,547669,488.13194,14,30.0,CCCS(=O)(=O)c1c(C(=O)N/N=C/c2ccccc2)n2cccc(C)c2c1S(=O)(=O)CCC,4 +neg,test,725,NEG-C004409,CCCS(=O)(=O)c1nc2ccc(NS(=O)(=O)Cc3cc(C)ccc3C)cc2s1,[M-H]-,534848,534850,437.06689,53,20.0,CCCS(=O)(=O)c1nc2c(cc(NS(=O)(=O)Cc3c(C)ccc(C)c3)cc2)s1,7 +neg,test,726,NEG-C004419,CCCSc1ncc(Br)c(C(=O)NC(CCSC)C(=O)Nc2ccc(C)cc2)n1,[M-H]-,540064,540066,495.05295,26,60.0,CCCSc1ncc(Br)c(C(=O)NC(CCSC)C(=O)Nc2ccc(C)cc2)n1,7 +neg,test,727,NEG-C004431,CCCSc1ncc(Cl)c(C(=O)NC(Cc2ccccc2)C(=O)Nc2ccc(OC)cc2)n1,[M-H]-,366237,366239,483.12631,41,20.0,CCCSc1ncc(Cl)c(C(=O)NC(Cc2ccccc2)C(=O)Nc2ccc(OC)cc2)n1,4 +neg,test,728,NEG-C004441,CCC[C@H](NC(=O)/C(C#N)=C/c1cccc(Br)n1)c1ccccc1,[M-H]-,244629,244631,382.05605,11,20.0,CCC[C@H](NC(=O)/C(C#N)=C/c1nc(Br)ccc1)c1ccccc1,4 +neg,test,729,NEG-C004445,CCC[C@H](Oc1cc(C)c(-n2cc(C(F)(F)F)cn2)c(C)c1)c1ccc(C(=O)NCCC(=O)O)cc1,[M-H]-,386150,386152,502.19592,11,45.0,CCC[C@H](Oc1cc(C)c(-n2cc(C(F)(F)F)cn2)c(C)c1)c1ccc(C(=O)NCCC(=O)O)cc1,7 +neg,test,730,NEG-C004460,CCCc1cc(=O)nc(-n2nc(C)cc2NC(=O)c2ccccc2Br)[nH]1,[M-H]-,472533,472535,414.05711,19,20.0,CCCc1cc(=O)nc(-n2nc(C)cc2NC(=O)c2ccccc2Br)[nH]1,4 +neg,test,731,NEG-C004479,CCCc1cc(=O)oc2cc(OC(C)C(=O)N[C@@H](Cc3ccccc3)C(=O)O)ccc12,[M-H]-,549046,549048,422.16091,9,60.0,CCCc1cc(=O)oc2c1ccc(OC(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)c2,5 +neg,test,732,NEG-C004481,CCCc1cc(C(=O)N/N=C(\C)c2ccc(NS(C)(=O)=O)cc2)cs1,[M-H]-,183871,183873,378.09516,46,20.0,CCCc1cc(C(=O)N/N=C(\C)c2ccc(NS(C)(=O)=O)cc2)cs1,4 +neg,test,733,NEG-C004491,CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccc(N3CCN(C)CC3)nc2)nc2c1cnn2C(C)C,[M-H]-,406701,406703,541.3045,12,20.0,CCCc1c(CNC(=O)c2c3cnn(C(C)C)c3nc(-c3cnc(N4CCN(C)CC4)cc3)c2)c(=O)[nH]c(C)c1,7 +neg,test,734,NEG-C004510,CCCc1nc(C)c(C(=O)NS(=O)(=O)N2CCc3ccccc32)s1,[M-H]-,139015,139017,364.07951,7,60.0,CCCc1nc(C)c(C(=O)NS(=O)(=O)N2CCc3ccccc32)s1,7 +neg,test,735,NEG-C004528,CCCc1nnsc1C(=O)NC1CCC(Oc2ccccn2)CC1,[M-H]-,188227,188229,345.13907,9,15.0,CCCc1nnsc1C(=O)NC1CCC(Oc2ccccn2)CC1,4 +neg,test,736,NEG-C004530,CCCc1nnsc1C(=O)NCC(OC)c1ccccc1Cl,[M-H]-,98355,98357,338.07355,20,20.0,CCCc1nnsc1C(=O)NCC(OC)c1ccccc1Cl,4 +neg,test,737,NEG-C004535,CCCc1nnsc1C(=O)NCCc1nc(C2CC2)cc(C(F)(F)F)n1,[M-H]-,462514,462516,384.11114,14,60.0,CCCc1c(C(=O)NCCc2nc(C3CC3)cc(C(F)(F)F)n2)snn1,4 +neg,test,738,NEG-C004537,CCCc1nsc(N(C)Cc2cc(C(C)(C)C)n[nH]2)n1,[M-H]-,78899,78901,292.16014,3,15.0,CCCc1nsc(N(C)Cc2cc(C(C)(C)C)n[nH]2)n1,4 +neg,test,739,NEG-C004539,CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(C#N)cc4)cc3)nc2n(CCC)c1=O,[M-H]-,550975,550977,485.19428,39,20.0,CCCn1c(=O)c2c(nc(-c3ccc(OCC(=O)Nc4ccc(C#N)cc4)cc3)[nH]2)n(CCC)c1=O,4 +neg,test,740,NEG-C004541,CCCn1c(=O)c2[nH]c(C34CCC(CCC(=O)O)(CC3)CC4)nc2n(CCC)c1=O,[M-H]-,491252,491254,415.23508,3,20.0,CCCn1c(=O)c2c(nc(C34CCC(CCC(=O)O)(CC3)CC4)[nH]2)n(CCC)c1=O,5 +neg,test,741,NEG-C004552,CCCn1cc(S(=O)(=O)CC(=O)Nc2ccc(OC)cc2OC)c2ccccc21,[M-H]-,318013,318015,415.13332,6,60.0,CCCn1cc(S(=O)(=O)CC(=O)Nc2ccc(OC)cc2OC)c2ccccc21,7 +neg,test,742,NEG-C004563,CCCn1nnnc1NC(=O)COc1ccc(Cl)cc1C,[M-H]-,44912,44914,308.09198,17,20.0,CCCn1nnnc1NC(=O)COc1ccc(Cl)cc1C,7 +neg,test,743,NEG-C004569,CCN(C(=O)CO)[C@H]1CN(C(=Nc2cccc(OC(F)F)c2)NC#N)N=C1c1ccc(Cl)c(Cl)c1,[M-H]-,331026,331028,523.08692,5,20.0,CCN(C(=O)CO)[C@H]1CN(C(=Nc2cc(OC(F)F)ccc2)NC#N)N=C1c1cc(Cl)c(Cl)cc1,5 +neg,test,744,NEG-C004571,CCN(C(=O)c1c(O)c2c(Cl)cccc2n(C)c1=O)c1ccccc1,[M-H]-,242811,242813,355.08549,28,20.0,CCN(C(=O)c1c(O)c2c(cccc2Cl)n(C)c1=O)c1ccccc1,9 +neg,test,745,NEG-C004573,CCN(C(=O)c1cc(OC)c(OC)c(OC)c1)C(c1ccc(OC)cc1)c1c[nH]c2ccccc12,[M-H]-,398809,398811,473.2082,16,20.0,CCN(C(=O)c1cc(OC)c(OC)c(OC)c1)C(c1ccc(OC)cc1)c1c[nH]c2ccccc12,4 +neg,test,746,NEG-C004575,CCN(C(=O)c1cccc(NC(=O)c2ccccc2C(=O)O)c1)c1ccccc1,[M-H]-,349204,349206,387.13503,32,20.0,CCN(C(=O)c1cccc(NC(=O)c2ccccc2C(=O)O)c1)c1ccccc1,7 +neg,test,747,NEG-C004577,CCN(C(=S)NC(=O)Cc1cccc2ccccc12)c1ccccc1,[M-H]-,308856,308858,347.12236,10,20.0,CCN(C(=S)NC(=O)Cc1cccc2ccccc12)c1ccccc1,4 +neg,test,748,NEG-C004581,CCN(C)S(=O)(=O)c1csc(C(=O)O)c1,[M-H]-,558271,558273,248.00567,73,20.0,CCN(C)S(=O)(=O)c1csc(C(=O)O)c1,9 +neg,test,749,NEG-C004582,CCN(C1CCCCC1)S(=O)(=O)c1cc(C(=O)OC)n[nH]1,[M-H]-,52142,52144,314.118,15,20.0,CCN(C1CCCCC1)S(=O)(=O)c1cc(C(=O)OC)n[nH]1,7 +neg,test,750,NEG-C004584,CCN(CC(=O)Nc1ccc(F)c(C(N)=O)c1)c1ccccc1,[M-H]-,170921,170923,314.13103,33,45.0,CCN(CC(=O)Nc1cc(C(N)=O)c(F)cc1)c1ccccc1,4 +neg,test,751,NEG-C004598,CCN(CC)C(=O)N1CCc2nc3cc(-c4ccccc4)[nH]n3c(=O)c2C1,[M-H]-,290551,290553,364.1779,23,45.0,CCN(CC)C(=O)N1CCc2nc3cc(-c4ccccc4)[nH]n3c(=O)c2C1,4 +neg,test,752,NEG-C004602,CCN(CC)C(=O)c1ccc(S(=O)(=O)Nc2cc(F)cc(N3CCOCC3)c2)cc1,[M-H]-,321448,321450,434.15553,29,20.0,CCN(CC)C(=O)c1ccc(S(=O)(=O)Nc2cc(N3CCOCC3)cc(F)c2)cc1,3 +neg,test,753,NEG-C004603,CCN(CC)C(=O)c1cccc(NC(=S)NC(=O)C2CC2)c1,[M-H]-,520037,520039,318.12817,9,20.0,CCN(CC)C(=O)c1cccc(NC(=S)NC(=O)C2CC2)c1,4 +neg,test,754,NEG-C004607,CCN(CC)CCC(=O)N1N=C(c2c(-c3ccccc3)c3cc(Br)ccc3[nH]c2=O)CC1c1ccc(Br)cc1,[M-H]-,408560,408562,647.06627,29,20.0,CCN(CC)CCC(=O)N1N=C(c2c(-c3ccccc3)c3c(ccc(Br)c3)[nH]c2=O)CC1c1ccc(Br)cc1,4 +neg,test,755,NEG-C004619,CCN(CC)CCOc1ccc(Nc2nc(-c3ccccc3NC(=O)CCN3CCN(C)CC3)nc3ccccc23)cc1,[M-H]-,414168,414170,580.34055,44,20.0,CCN(CC)CCOc1ccc(Nc2nc(-c3ccccc3NC(=O)CCN3CCN(C)CC3)nc3ccccc23)cc1,4 +neg,test,756,NEG-C004642,CCN(CCC(=O)O)S(=O)(=O)c1cn(C)cn1,[M-H]-,442713,442715,260.07105,20,30.0,CCN(CCC(=O)O)S(=O)(=O)c1cn(C)cn1,4 +neg,test,757,NEG-C004645,CCN(CCCS(=O)(=O)O)c1cccc(OC)c1,[M-H]-,32440,32442,272.0962,23,45.0,CCN(CCCS(=O)(=O)O)c1cc(OC)ccc1,4 +neg,test,758,NEG-C004650,CCN(CCO)c1cc(C(C)(C)C)nc(C(=O)O)n1,[M-H]-,52014,52016,266.15102,11,30.0,CCN(CCO)c1nc(C(=O)O)nc(C(C)(C)C)c1,5 +neg,test,759,NEG-C004659,CCN(Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1)C(=O)NCCN1CCc2sccc2C1,[M-H]-,359014,359016,470.18675,7,20.0,CCN(Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1)C(=O)NCCN1CCc2c(ccs2)C1,4 +neg,test,760,NEG-C004664,CCN(c1cccc(O)c1)S(=O)(=O)c1csnc1OC,[M-H]-,450095,450097,313.03222,26,60.0,CCN(c1cc(O)ccc1)S(=O)(=O)c1csnc1OC,7 +neg,test,761,NEG-C004673,CCN1C(=O)CCC1CC(=O)O,[M-H]-,501665,501667,170.08227,8,20.0,CCN1C(=O)CCC1CC(=O)O,3 +neg,test,762,NEG-C004674,CCN1C(=O)CC[C@H](C(=O)O)[C@H]1c1ccnn1C,[M-H]-,30402,30404,250.11972,29,20.0,CCN1C(=O)CC[C@H](C(=O)O)[C@H]1c1ccnn1C,7 +neg,test,763,NEG-C004676,CCN1C(=O)CCc2cc(NC(=O)CCCc3ccccc3)ccc21,[M-H]-,317481,317483,335.1765,16,45.0,CCN1C(=O)CCc2cc(NC(=O)CCCc3ccccc3)ccc21,7 +neg,test,764,NEG-C004683,CCN1C(=O)COc2ccc(-c3nc(NC(=O)CCc4ccccc4)sc3C)cc21,[M-H]-,352363,352365,420.13874,13,20.0,CCN1C(=O)COc2ccc(-c3nc(NC(=O)CCc4ccccc4)sc3C)cc21,4 +neg,test,765,NEG-C004687,CCN1C(=O)C[C@H](C(=O)O)[C@H]1c1nccn1C,[M-H]-,16382,16384,236.10407,27,20.0,CCN1C(=O)C[C@H](C(=O)O)[C@H]1c1nccn1C,7 +neg,test,766,NEG-C004712,CCN1CC(C(=O)O)CC1=O,[M-H]-,431454,431456,156.06662,13,20.0,CCN1CC(C(=O)O)CC1=O,3 +neg,test,767,NEG-C004727,CCN1CCN(C(CNS(=O)(=O)c2ccc(Br)cc2)c2cccnc2)CC1,[M-H]-,266457,266459,451.08088,3,20.0,CCN1CCN(C(CNS(=O)(=O)c2ccc(Br)cc2)c2cnccc2)CC1,1 +neg,test,768,NEG-C004731,CCN1CCN(Cc2ccc(C(=O)O)cc2C(F)(F)F)CC1,[M-H]-,102243,102245,315.13259,7,20.0,CCN1CCN(Cc2ccc(C(=O)O)cc2C(F)(F)F)CC1,7 +neg,test,769,NEG-C004734,CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(Oc4ccnc5[nH]ccc45)c3)cc2C(F)(F)F)CC1,[M-H]-,402460,402462,536.22788,4,20.0,CCN1CCN(Cc2c(C(F)(F)F)cc(NC(=O)c3cc(Oc4c5cc[nH]c5ncc4)c(C)cc3)cc2)CC1,4 +neg,test,770,NEG-C004739,CCN1CCN(c2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cn2)C1=O,[M-H]-,528658,528660,377.12308,24,60.0,CCN1CCN(c2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cn2)C1=O,5 +neg,test,771,NEG-C004740,CCN1CCN(c2nc3ccccc3nc2C(C#N)S(=O)(=O)c2cc(C)ccc2C)CC1,[M-H]-,368264,368266,448.18127,67,20.0,CCN1CCN(c2nc3ccccc3nc2C(C#N)S(=O)(=O)c2c(C)ccc(C)c2)CC1,7 +neg,test,772,NEG-C004758,CCNC(=O)C(Cc1ccccc1)NC(=O)c1ccccc1,[M-H]-,217008,217010,295.1452,18,20.0,CCNC(=O)C(Cc1ccccc1)NC(=O)c1ccccc1,7 +neg,test,773,NEG-C004764,CCNC(=O)CCCC(=O)N1CCCC(c2nc3ccc(C)cc3[nH]2)C1,[M-H]-,299193,299195,355.21395,3,20.0,CCNC(=O)CCCC(=O)N1CCCC(c2nc3c(cc(C)cc3)[nH]2)C1,5 +neg,test,774,NEG-C004767,CCNC(=O)CN1CCN(S(=O)(=O)c2cc(C(=O)O)sc2C)CC1,[M-H]-,77088,77090,374.08499,11,15.0,CCNC(=O)CN1CCN(S(=O)(=O)c2c(C)sc(C(=O)O)c2)CC1,7 +neg,test,775,NEG-C004775,CCNC(=O)N1CCN(C(=O)c2cncc(O)c2)CC1,[M-H]-,49377,49379,277.13061,100,30.0,CCNC(=O)N1CCN(C(=O)c2cc(O)cnc2)CC1,4 +neg,test,776,NEG-C004779,CCNC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2c(-c3ccccc3)nc(OC)c2C=O)cc1,[M-H]-,402839,402841,579.17414,5,20.0,CCNC(=O)NS(=O)(=O)c1c(-c2ccc(Cn3c(-c4ccccc4)nc(OC)c3C=O)cc2)cc(CC(C)C)s1,15 +neg,test,777,NEG-C004784,CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCc4ccc(CCC(=O)O)cc4)nc32)[C@H](O)[C@@H]1O,[M-H]-,359100,359102,498.21066,16,20.0,CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCc4ccc(CCC(=O)O)cc4)nc32)[C@H](O)[C@@H]1O,4 +neg,test,778,NEG-C004788,CCNC(=O)c1ccc(C)c(NC(=O)c2cccc(F)c2F)c1,[M-H]-,163754,163756,317.11071,70,20.0,CCNC(=O)c1cc(NC(=O)c2c(F)c(F)ccc2)c(C)cc1,7 +neg,test,779,NEG-C004793,CCNC(=O)c1nc(C(=O)NCc2ccc(F)c(Cl)c2)cs1,[M-H]-,58775,58777,340.03283,5,20.0,CCNC(=O)c1nc(C(=O)NCc2ccc(F)c(Cl)c2)cs1,7 +neg,test,780,NEG-C004816,CCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21,[M-H]-,33033,33035,382.05706,15,45.0,CCN[C@H]1CN(CCCOC)S(=O)(=O)c2c1cc(S(N)(=O)=O)s2,12 +neg,test,781,NEG-C004824,CCNc1nc(Nc2cc(F)c(C(=O)N3CCOCC3)cc2OC)ncc1C(F)(F)F,[M-H]-,255170,255172,442.15078,17,20.0,CCNc1nc(Nc2c(OC)cc(C(=O)N3CCOCC3)c(F)c2)ncc1C(F)(F)F,5 +neg,test,782,NEG-C004826,CCOC(=O)/C=C/C(=O)N(CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OCc1ccccc1,[M-H]-,344746,344748,490.19434,6,15.0,CCOC(=O)/C=C/C(=O)N(CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OCc1ccccc1,6 +neg,test,783,NEG-C004844,CCOC(=O)C1=C(C)NC(=S)NC1c1ccc2ccccc2c1,[M-H]-,209959,209961,325.10162,4,15.0,CCOC(=O)C1=C(C)NC(=S)NC1c1ccc2ccccc2c1,3 +neg,test,784,NEG-C004862,CCOC(=O)C1=CN(CC(=O)N2CCN(c3ccc(F)cc3)CC2)S(=O)(=O)N=C1C,[M-H]-,261625,261627,437.13004,145,20.0,CCOC(=O)C1=CN(CC(=O)N2CCN(c3ccc(F)cc3)CC2)S(=O)(=O)N=C1C,7 +neg,test,785,NEG-C004880,CCOC(=O)CCC(=O)Nc1ccc(-c2nnc(N(C)c3ccccc3)s2)cc1,[M-H]-,313838,313840,409.13399,26,60.0,CCOC(=O)CCC(=O)Nc1ccc(-c2nnc(N(C)c3ccccc3)s2)cc1,4 +neg,test,786,NEG-C004886,CCOC(=O)CCc1c(C)[nH]n(-c2nc3ccccc3[nH]2)c1=O,[M-H]-,135815,135817,313.13061,23,45.0,CCOC(=O)CCc1c(C)[nH]n(-c2nc3ccccc3[nH]2)c1=O,7 +neg,test,787,NEG-C004915,CCOC(=O)N1CCN(C(=O)Nc2cccc(Cl)c2)CC1,[M-H]-,70913,70915,310.09639,5,45.0,CCOC(=O)N1CCN(C(=O)Nc2cccc(Cl)c2)CC1,7 +neg,test,788,NEG-C004920,CCOC(=O)N1CSCC1C(=O)O,[M-H]-,431703,431705,204.0336,21,20.0,CCOC(=O)N1CSCC1C(=O)O,4 +neg,test,789,NEG-C004925,CCOC(=O)NS(=O)(=O)c1cnccc1NC1CCCCC1,[M-H]-,455340,455342,326.118,27,20.0,CCOC(=O)NS(=O)(=O)c1cnccc1NC1CCCCC1,7 +neg,test,790,NEG-C004936,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O,[M-H]-,299027,299029,375.19255,9,20.0,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O,12 +neg,test,791,NEG-C004945,CCOC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1,[M-H]-,472768,472770,341.1143,13,20.0,CCOC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1,4 +neg,test,792,NEG-C004968,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCCC(C(=O)NCc3ccco3)C2)c1C,[M-H]-,543503,543505,400.18779,102,20.0,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCCC(C(=O)NCc3ccco3)C2)c1C,7 +neg,test,793,NEG-C004971,CCOC(=O)c1c(C)[nH]c(CCC(=O)NCCc2c[nH]c3ccc(OC)cc23)c1C,[M-H]-,358835,358837,410.20853,35,45.0,CCOC(=O)c1c(C)[nH]c(CCC(=O)NCCc2c[nH]c3ccc(OC)cc23)c1C,4 +neg,test,794,NEG-C004973,CCOC(=O)c1c(C)nc2sc3c(=O)nn[nH]c3c2c1-c1ccc(Cl)cc1,[M-H]-,198879,198881,399.03241,34,20.0,CCOC(=O)c1c(C)nc2sc3c([nH]nnc3=O)c2c1-c1ccc(Cl)cc1,7 +neg,test,795,NEG-C004974,CCOC(=O)c1c(CC(C)C)csc1NC(=O)c1cccc(N2C(=O)CCC2=O)c1,[M-H]-,490360,490362,427.13332,14,45.0,CCOC(=O)c1c(NC(=O)c2cc(N3C(=O)CCC3=O)ccc2)scc1CC(C)C,3 +neg,test,796,NEG-C004979,CCOC(=O)c1c(NC(=O)Nc2ccccc2C)sc(C)c1C,[M-H]-,180219,180221,331.11219,11,15.0,CCOC(=O)c1c(NC(=O)Nc2ccccc2C)sc(C)c1C,4 +neg,test,797,NEG-C004987,CCOC(=O)c1c(Nc2ccccc2C(F)(F)F)sc(C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1N,[M-H]-,485334,485336,512.03003,11,20.0,CCOC(=O)c1c(Nc2ccccc2C(F)(F)F)sc(C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1N,7 +neg,test,798,NEG-C004999,CCOC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccccc3)CC2)nc1C,[M-H]-,547386,547388,469.15512,7,45.0,CCOC(=O)c1c(C)nc(N2CCC(C(=O)NS(=O)(=O)Cc3ccccc3)CC2)c(C#N)c1,7 +neg,test,799,NEG-C005003,CCOC(=O)c1cc(O)c(O)c(O)c1,[M-H]-,439855,439857,197.04555,19,20.0,CCOC(=O)c1cc(O)c(O)c(O)c1,4 +neg,test,800,NEG-C005010,CCOC(=O)c1ccc(-c2ccc(CNc3nn[nH]n3)o2)cc1,[M-H]-,513015,513017,312.11021,8,20.0,CCOC(=O)c1ccc(-c2ccc(CNc3nn[nH]n3)o2)cc1,7 +neg,test,801,NEG-C005030,CCOC(=O)c1ccc(NS(=O)(=O)N2CCOCC2)cc1,[M-H]-,49109,49111,313.08637,26,45.0,CCOC(=O)c1ccc(NS(=O)(=O)N2CCOCC2)cc1,7 +neg,test,802,NEG-C005034,CCOC(=O)c1cccc(NC(=O)CCCCCCCSc2nnc(Cc3nn(C)c(=O)c4ccccc34)n2C)c1,[M-H]-,553835,553837,575.2446,9,20.0,CCOC(=O)c1cc(NC(=O)CCCCCCCSc2nnc(Cc3nn(C)c(=O)c4ccccc34)n2C)ccc1,4 +neg,test,803,NEG-C005040,CCOC(=O)c1cccc(NC(=O)c2cnc(-c3ccccc3)nc2-c2ccncc2)c1,[M-H]-,373773,373775,423.14627,86,20.0,CCOC(=O)c1cccc(NC(=O)c2cnc(-c3ccccc3)nc2-c2ccncc2)c1,7 +neg,test,804,NEG-C005044,CCOC(=O)c1cccc(S(=O)(=O)N2CCCC(NS(C)(=O)=O)C2)c1,[M-H]-,110839,110841,389.08465,7,20.0,CCOC(=O)c1cc(S(=O)(=O)N2CCCC(NS(C)(=O)=O)C2)ccc1,7 +neg,test,805,NEG-C005063,CCOC(=O)c1cnn2ccc(NC(=O)c3cc(C)cs3)cc12,[M-H]-,516380,516382,328.07614,21,45.0,CCOC(=O)c1cnn2ccc(NC(=O)c3cc(C)cs3)cc12,7 +neg,test,806,NEG-C005080,CCOC(=O)c1sc(C)c(C(N)=O)c1NC1=NCCCCC1,[M-H]-,108744,108746,322.12309,9,60.0,CCOC(=O)c1c(NC2=NCCCCC2)c(C(N)=O)c(C)s1,4 +neg,test,807,NEG-C005081,CCOC(=O)c1sc(C)c2c(=O)n(CC(=O)Nc3ccc(C)cc3)c(C)nc12,[M-H]-,482885,482887,398.118,3,20.0,CCOC(=O)c1c2nc(C)n(CC(=O)Nc3ccc(C)cc3)c(=O)c2c(C)s1,6 +neg,test,808,NEG-C005086,CCOC(=O)c1sc(NC(=O)CSc2ccccc2)cc1C,[M-H]-,132686,132688,334.05771,55,45.0,CCOC(=O)c1sc(NC(=O)CSc2ccccc2)cc1C,7 +neg,test,809,NEG-C005093,CCOC(=O)c1sc(NC(=O)c2ccc(N(C)C)cc2)nc1C,[M-H]-,138768,138770,332.10744,10,20.0,CCOC(=O)c1c(C)nc(NC(=O)c2ccc(N(C)C)cc2)s1,3 +neg,test,810,NEG-C005097,CCOC(=O)c1sc2nc(CN3CCc4cc(OC)c(OC)cc4C3C)[nH]c(=O)c2c1C,[M-H]-,356976,356978,456.15987,17,20.0,CCOC(=O)c1sc2nc(CN3CCc4cc(OC)c(OC)cc4C3C)[nH]c(=O)c2c1C,5 +neg,test,811,NEG-C005102,CCOC(=O)c1scc(-c2ccccc2)c1S(=O)(=O)Nc1ccccc1F,[M-H]-,241466,241468,404.0432,49,60.0,CCOC(=O)c1scc(-c2ccccc2)c1S(=O)(=O)Nc1ccccc1F,4 +neg,test,812,NEG-C005108,CCOC1CC2(C1)CC2NC(=O)c1cccc(C(=O)O)c1,[M-H]-,140874,140876,288.12413,4,60.0,CCOC1CC2(C1)CC2NC(=O)c1cc(C(=O)O)ccc1,7 +neg,test,813,NEG-C005128,CCOCc1nnc(NC(=O)c2cccc(NC(=O)c3ccccc3)c2)s1,[M-H]-,478603,478605,381.10269,116,20.0,CCOCc1nnc(NC(=O)c2cc(NC(=O)c3ccccc3)ccc2)s1,7 +neg,test,814,NEG-C005151,CCOc1cc(=O)[nH]cc1-c1ccc(CC(=O)Nc2cc(C(C)(C)C(F)(F)F)on2)c(F)c1,[M-H]-,332613,332615,466.13954,26,20.0,CCOc1cc(=O)[nH]cc1-c1cc(F)c(CC(=O)Nc2noc(C(C)(C)C(F)(F)F)c2)cc1,4 +neg,test,815,NEG-C005154,CCOc1cc(C(=O)Nc2ccc(N3CCCS3(=O)=O)cc2)cc(OCC)c1OCC,[M-H]-,343226,343228,447.15953,7,60.0,CCOc1cc(C(=O)Nc2ccc(N3CCCS3(=O)=O)cc2)cc(OCC)c1OCC,7 +neg,test,816,NEG-C005157,CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC,[M-H]-,106825,106827,319.14118,92,20.0,CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC,7 +neg,test,817,NEG-C005163,CCOc1cc(C2C3=C(CCCC3=O)Nc3nc(SCC)nn32)ccc1O,[M-H]-,260331,260333,385.13399,45,20.0,CCOc1cc(C2C3=C(CCCC3=O)Nc3nc(SCC)nn32)ccc1O,4 +neg,test,818,NEG-C005164,CCOc1cc(C2N=C(N)Nc3nc4ccccc4n32)ccc1O,[M-H]-,168871,168873,322.13095,10,30.0,CCOc1cc(C2N=C(N)Nc3nc4ccccc4n32)ccc1O,7 +neg,test,819,NEG-C005167,CCOc1cc(CN2CC3(CC(N4CCC(C(=O)O)CC4)=NO3)C2)cc(OCC)c1-c1ccc(F)cc1,[M-H]-,399709,399711,510.24097,23,20.0,CCOc1cc(CN2CC3(CC(N4CCC(C(=O)O)CC4)=NO3)C2)cc(OCC)c1-c1ccc(F)cc1,5 +neg,test,820,NEG-C005171,CCOc1cc(CNc2nnnn2C)ccc1OCc1ccccc1,[M-H]-,474938,474940,338.16225,12,20.0,CCOc1cc(CNc2nnnn2C)ccc1OCc1ccccc1,5 +neg,test,821,NEG-C005174,CCOc1cc(NC(C)=O)ccc1C(=O)OC,[M-H]-,450323,450325,236.09283,115,20.0,CCOc1c(C(=O)OC)ccc(NC(C)=O)c1,7 +neg,test,822,NEG-C005179,CCOc1cc([C@@H](CS(C)(=O)=O)N2C(=O)c3cccc(NC(C)=O)c3C2=O)ccc1OC,[M-H]-,337740,337742,459.12315,36,20.0,CCOc1c(OC)ccc([C@@H](CS(C)(=O)=O)N2C(=O)c3c(C2=O)c(NC(C)=O)ccc3)c1,12 +neg,test,823,NEG-C005181,CCOc1cc2c(C(=O)O)cc3ccc(OC)c(OCC)c3c2cc1OC,[M-H]-,314799,314801,369.13436,32,20.0,CCOc1cc2c(C(=O)O)cc3ccc(OC)c(OCC)c3c2cc1OC,7 +neg,test,824,NEG-C005183,CCOc1cc2c(cc1CNC(=O)c1cccc(C(=O)O)n1)OC(C)C2,[M-H]-,253315,253317,355.12995,17,60.0,CCOc1c(CNC(=O)c2nc(C(=O)O)ccc2)cc2OC(C)Cc2c1,7 +neg,test,825,NEG-C005184,CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C,[M-H]-,364265,364267,466.14515,15,20.0,CCOc1c(NC(=O)/C=C/CN(C)C)cc2c(Nc3cc(Cl)c(F)cc3)c(C#N)cnc2c1,7 +neg,test,826,NEG-C005185,CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C,[M-H]-,497980,497982,555.19169,18,60.0,CCOc1c(NC(=O)/C=C/CN(C)C)cc2c(Nc3cc(Cl)c(OCc4ccccn4)cc3)c(C#N)cnc2c1,6 +neg,test,827,NEG-C005186,CCOc1ccc(-c2[nH]nc3nc(-c4cccc(OC)c4)cc(C(=O)O)c23)cc1,[M-H]-,330606,330608,388.13028,129,20.0,CCOc1ccc(-c2[nH]nc3nc(-c4cccc(OC)c4)cc(C(=O)O)c23)cc1,7 +neg,test,828,NEG-C005194,CCOc1ccc(-c2cccc(NS(=O)(=O)c3ccc(OC(F)(F)F)cc3)c2)nn1,[M-H]-,241268,241270,438.07409,3,20.0,CCOc1ccc(-c2cccc(NS(=O)(=O)c3ccc(OC(F)(F)F)cc3)c2)nn1,7 +neg,test,829,NEG-C005202,CCOc1ccc(-n2c([C@@H](C)N(Cc3cccnc3)C(=O)Cc3ccc(OC(F)(F)F)cc3)nc3ncccc3c2=O)cc1,[M-H]-,410180,410182,602.20206,23,45.0,CCOc1ccc(-n2c([C@@H](C)N(Cc3cnccc3)C(=O)Cc3ccc(OC(F)(F)F)cc3)nc3c(cccn3)c2=O)cc1,4 +neg,test,830,NEG-C005204,CCOc1ccc(C(=O)CCC(=O)Nc2cccc3ccccc23)cc1,[M-H]-,333171,333173,346.14487,11,60.0,CCOc1ccc(C(=O)CCC(=O)Nc2cccc3ccccc23)cc1,4 +neg,test,831,NEG-C005212,CCOc1ccc(C(=O)Nc2ccc(Oc3ccc(C)nn3)cc2)cc1,[M-H]-,280276,280278,348.13537,16,20.0,CCOc1ccc(C(=O)Nc2ccc(Oc3ccc(C)nn3)cc2)cc1,4 +neg,test,832,NEG-C005213,CCOc1ccc(C(=O)Nc2ccc3c(c2)CC(=O)N3)cc1OCC,[M-H]-,253004,253006,339.13503,16,20.0,CCOc1ccc(C(=O)Nc2ccc3c(c2)CC(=O)N3)cc1OCC,4 +neg,test,833,NEG-C005215,CCOc1ccc(C(=O)Nc2cccc(-c3cnc4n3CCC4)c2)cc1,[M-H]-,311039,311041,346.1561,8,20.0,CCOc1ccc(C(=O)Nc2cccc(-c3cnc4n3CCC4)c2)cc1,1 +neg,test,834,NEG-C005217,CCOc1ccc(C(=O)Nc2ncc([N+](=O)[O-])s2)cc1,[M-H]-,22738,22740,292.03975,31,20.0,CCOc1ccc(C(=O)Nc2ncc([N+](=O)[O-])s2)cc1,7 +neg,test,835,NEG-C005221,CCOc1ccc(C(C)=O)cc1Cc1c(O)nc(SCc2cc(C(C)=O)ccc2OC)[nH]c1=O,[M-H]-,494955,494957,481.14388,27,20.0,CCOc1c(Cc2c(O)nc(SCc3c(OC)ccc(C(C)=O)c3)[nH]c2=O)cc(C(C)=O)cc1,4 +neg,test,836,NEG-C005227,CCOc1ccc(C(CNC(=O)c2ccccc2)c2c[nH]c3ccccc23)cc1OC,[M-H]-,385090,385092,413.18707,25,60.0,CCOc1c(OC)cc(C(CNC(=O)c2ccccc2)c2c[nH]c3ccccc23)cc1,4 +neg,test,837,NEG-C005238,CCOc1ccc(CC(=O)N2CCC3(CC2)Nc2cccnc2N=C3NC2CCCC2)cc1,[M-H]-,388568,388570,446.25615,4,30.0,CCOc1ccc(CC(=O)N2CCC3(CC2)Nc2cccnc2N=C3NC2CCCC2)cc1,3 +neg,test,838,NEG-C005245,CCOc1ccc(CC(=O)Nc2ccc3c(c2)CCCN3C(=O)C2CC2)cc1,[M-H]-,355833,355835,377.18707,8,20.0,CCOc1ccc(CC(=O)Nc2ccc3c(c2)CCCN3C(=O)C2CC2)cc1,4 +neg,test,839,NEG-C005258,CCOc1ccc(C[C@H]2NC(=O)CCSSC[C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)C([C@@H](C)O)NC(=O)[C@H]([C@@H](C)CC)NC2=O)cc1,[M-H]-,421953,421955,992.43393,6,30.0,CCOc1ccc(C[C@H]2NC(=O)CCSSC[C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)C([C@@H](C)O)NC(=O)[C@H]([C@@H](C)CC)NC2=O)cc1,3 +neg,test,840,NEG-C005275,CCOc1ccc(NC(=O)CC(C(=O)O)N2CCCCC2)cc1,[M-H]-,192950,192952,319.16633,22,20.0,CCOc1ccc(NC(=O)CC(C(=O)O)N2CCCCC2)cc1,7 +neg,test,841,NEG-C005288,CCOc1ccc(NC(=O)N2C3CCC2CC(n2cc(C(C)(C)C)nn2)C3)cc1,[M-H]-,345854,345856,396.2405,14,45.0,CCOc1ccc(NC(=O)N2C3CCC2CC(n2cc(C(C)(C)C)nn2)C3)cc1,7 +neg,test,842,NEG-C005292,CCOc1ccc(NC(=O)NCC2(O)CCCc3occc32)cc1,[M-H]-,224816,224818,329.15068,11,20.0,CCOc1ccc(NC(=O)NCC2(O)CCCc3occc32)cc1,4 +neg,test,843,NEG-C005308,CCOc1ccc(S(=O)(=O)N(C)Cc2ccccc2)cc1C(=O)O,[M-H]-,178141,178143,348.09112,12,15.0,CCOc1c(C(=O)O)cc(S(=O)(=O)N(C)Cc2ccccc2)cc1,7 +neg,test,844,NEG-C005311,CCOc1ccc(S(=O)(=O)NC(C)Cc2ccoc2)cc1F,[M-H]-,98940,98942,326.08678,14,45.0,CCOc1ccc(S(=O)(=O)NC(C)Cc2ccoc2)cc1F,4 +neg,test,845,NEG-C005316,CCOc1ccc(S(=O)(=O)NCC(O)c2cccn2C)cc1C,[M-H]-,464026,464028,337.12275,13,45.0,CCOc1ccc(S(=O)(=O)NCC(O)c2cccn2C)cc1C,4 +neg,test,846,NEG-C005317,CCOc1ccc(S(=O)(=O)NCC(c2cccs2)S(=O)(=O)c2ccc(Cl)cc2)cc1,[M-H]-,281604,281606,484.01194,63,20.0,CCOc1ccc(S(=O)(=O)NCC(c2cccs2)S(=O)(=O)c2ccc(Cl)cc2)cc1,4 +neg,test,847,NEG-C005324,CCOc1ccc(S(=O)(=O)Nc2ccc(-c3cn4ccc(C)nc4n3)cc2)c(OCC)c1,[M-H]-,353905,353907,451.14455,48,20.0,CCOc1cc(OCC)c(S(=O)(=O)Nc2ccc(-c3cn4ccc(C)nc4n3)cc2)cc1,7 +neg,test,848,NEG-C005332,CCOc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCCc2c[nH]c3ccccc23)cc1,[M-H]-,341042,341044,461.12104,32,20.0,CCOc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCCc2c[nH]c3ccccc23)cc1,4 +neg,test,849,NEG-C005344,CCOc1ccc2ccccc2c1C1NC(=S)NC(C)=C1C(N)=O,[M-H]-,213458,213460,340.11252,3,20.0,CCOc1ccc2ccccc2c1C1NC(=S)NC(C)=C1C(N)=O,4 +neg,test,850,NEG-C005347,CCOc1ccc2nc(NC(=O)c3ccnn3C)sc2c1,[M-H]-,61919,61921,301.07647,36,60.0,CCOc1ccc2nc(NC(=O)c3ccnn3C)sc2c1,6 +neg,test,851,NEG-C005352,CCOc1ccc2nc(Sc3ncccc3C(=O)O)sc2c1,[M-H]-,84103,84105,331.02166,48,20.0,CCOc1cc2c(cc1)nc(Sc1c(C(=O)O)cccn1)s2,4 +neg,test,852,NEG-C005357,CCOc1cccc(/C=N/NC(=O)COc2ccc3ccccc3c2)c1,[M-H]-,308583,308585,347.14012,10,20.0,CCOc1cccc(/C=N/NC(=O)COc2ccc3ccccc3c2)c1,4 +neg,test,853,NEG-C005360,CCOc1cccc(CNC(=O)CCc2nnc3c4cc(-c5ccccc5)nn4ccn23)c1,[M-H]-,376074,376076,439.1888,9,20.0,CCOc1cccc(CNC(=O)CCc2nnc3c4cc(-c5ccccc5)nn4ccn23)c1,4 +neg,test,854,NEG-C005368,CCOc1cccc(OCCN(C)C)c1C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1,[M-H]-,539138,539140,429.11983,18,60.0,CCOc1c(C(=O)Nc2cc(C(F)(F)F)c(Cl)cc2)c(OCCN(C)C)ccc1,7 +neg,test,855,NEG-C005373,CCOc1cccc2[nH]cc(CC(=O)NCC3(c4ccccn4)CCC3)c12,[M-H]-,339317,339319,362.1874,6,60.0,CCOc1c2c(CC(=O)NCC3(c4ccccn4)CCC3)c[nH]c2ccc1,7 +neg,test,856,NEG-C005389,CCOc1ccccc1C(=O)NCC(c1ccc(OC)cc1)c1c[nH]c2ccccc12,[M-H]-,385054,385056,413.18707,20,20.0,CCOc1ccccc1C(=O)NCC(c1ccc(OC)cc1)c1c[nH]c2ccccc12,4 +neg,test,857,NEG-C005390,CCOc1ccccc1C(=O)NCC(c1ccccc1)c1c[nH]c2ccccc12,[M-H]-,375456,375458,383.1765,65,20.0,CCOc1ccccc1C(=O)NCC(c1ccccc1)c1c[nH]c2ccccc12,4 +neg,test,858,NEG-C005401,CCOc1ccccc1NC(=O)CN1CCC(NC(=O)c2ccoc2C)CC1,[M-H]-,323083,323085,384.19288,9,60.0,CCOc1ccccc1NC(=O)CN1CCC(NC(=O)c2c(C)occ2)CC1,4 +neg,test,859,NEG-C005404,CCOc1ccccc1NC(=O)N1CCN(Cc2nnnn2-c2ccc(F)c(F)c2)CC1,[M-H]-,315221,315223,442.18085,3,20.0,CCOc1ccccc1NC(=O)N1CCN(Cc2nnnn2-c2ccc(F)c(F)c2)CC1,1 +neg,test,860,NEG-C005435,CCOc1ncc(C)c2c1[C@H](c1ccc(C#N)cc1OC)C(C(N)=O)=C(C)N2,[M-H]-,313795,313797,377.16192,17,20.0,CCOc1ncc(C)c2c1[C@H](c1c(OC)cc(C#N)cc1)C(C(N)=O)=C(C)N2,7 +neg,test,861,NEG-C005436,CCOc1ncc(NC(=O)Nc2ccccc2C)c(OCC)n1,[M-H]-,143718,143720,315.14627,52,20.0,CCOc1ncc(NC(=O)Nc2ccccc2C)c(OCC)n1,4 +neg,test,862,NEG-C005449,CCS(=O)(=O)N1CCC(C(=O)O)CC1,[M-H]-,436298,436300,220.0649,19,20.0,CCS(=O)(=O)N1CCC(C(=O)O)CC1,7 +neg,test,863,NEG-C005459,CCS(=O)(=O)N1CCN(C(C(=O)O)c2ccccc2)CC1,[M-H]-,75440,75442,311.1071,19,20.0,CCS(=O)(=O)N1CCN(C(C(=O)O)c2ccccc2)CC1,4 +neg,test,864,NEG-C005461,CCS(=O)(=O)N1CCc2ccc(NS(=O)(=O)Cc3ccc(Cl)cc3)cc2C1,[M-H]-,474544,474546,427.05585,9,20.0,CCS(=O)(=O)N1CCc2c(cc(NS(=O)(=O)Cc3ccc(Cl)cc3)cc2)C1,7 +neg,test,865,NEG-C005465,CCS(=O)(=O)NC1CCN(C(=O)c2ccc(F)cc2)C1,[M-H]-,46750,46752,299.08712,19,60.0,CCS(=O)(=O)NC1CCN(C(=O)c2ccc(F)cc2)C1,7 +neg,test,866,NEG-C005466,CCS(=O)(=O)NC1CCN(c2ncnc3nc[nH]c23)CC1,[M-H]-,31788,31790,309.11392,21,45.0,CCS(=O)(=O)NC1CCN(c2c3[nH]cnc3ncn2)CC1,7 +neg,test,867,NEG-C005469,CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3[nH]ccc23)c1,[M-H]-,330104,330106,458.09916,85,20.0,CCS(=O)(=O)Nc1cc(-c2cn(C)c(=O)c3c2cc[nH]3)c(Oc2c(F)cc(F)cc2)cc1,7 +neg,test,868,NEG-C005473,CCS(=O)(=O)c1cc(F)ccc1NC(=O)NC1CCCn2nc(C)nc21,[M-H]-,142065,142067,380.11981,77,20.0,CCS(=O)(=O)c1c(NC(=O)NC2CCCn3nc(C)nc23)ccc(F)c1,4 +neg,test,869,NEG-C005475,CCS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3ccccc3Br)cc2)nn1,[M-H]-,240807,240809,444.0023,34,20.0,CCS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3ccccc3Br)cc2)nn1,4 +neg,test,870,NEG-C005477,CCS(=O)(=O)c1ccc(CC(=O)NC2(C(=O)O)CCCCC2)cc1,[M-H]-,192033,192035,352.12242,7,20.0,CCS(=O)(=O)c1ccc(CC(=O)NC2(C(=O)O)CCCCC2)cc1,7 +neg,test,871,NEG-C005481,CCS(=O)(=O)c1cccc(-c2cc(C(=O)NC3CCN(C)CC3)c(C)c3[nH]c4ncc(C)cc4c23)c1,[M-H]-,399211,399213,503.21224,3,20.0,CCS(=O)(=O)c1cccc(-c2c3c(c(C)c(C(=O)NC4CCN(C)CC4)c2)[nH]c2c3cc(C)cn2)c1,4 +neg,test,872,NEG-C005487,CCSC1CCCC(NC(=O)c2cncnc2)C1,[M-H]-,50445,50447,264.11761,15,20.0,CCSC1CCCC(NC(=O)c2cncnc2)C1,7 +neg,test,873,NEG-C005489,CCSc1ccc(C(=O)N2CC(=O)Nc3ccccc32)cc1,[M-H]-,164527,164529,311.08597,10,60.0,CCSc1ccc(C(=O)N2CC(=O)Nc3ccccc32)cc1,4 +neg,test,874,NEG-C005497,CCSc1ncc(Cl)c(C(=O)NC(CC(C)C)C(=O)Nc2ccc(Br)cc2)n1,[M-H]-,257873,257875,483.02626,20,60.0,CCSc1ncc(Cl)c(C(=O)NC(CC(C)C)C(=O)Nc2ccc(Br)cc2)n1,4 +neg,test,875,NEG-C005501,CCSc1ncc(Cl)c(C(=O)NC(Cc2ccccc2)C(=O)Nc2ccc(OC)cc2)n1,[M-H]-,351918,351920,469.11066,17,20.0,CCSc1ncc(Cl)c(C(=O)NC(Cc2ccccc2)C(=O)Nc2ccc(OC)cc2)n1,4 +neg,test,876,NEG-C005504,CCSc1nnc(NC(=O)C2CC2c2ccccc2)s1,[M-H]-,454197,454199,304.05838,28,20.0,CCSc1nnc(NC(=O)C2CC2c2ccccc2)s1,15 +neg,test,877,NEG-C005510,CCSc1nnc(NC(=O)c2cncc(Br)c2)s1,[M-H]-,8773,8775,342.93284,22,20.0,CCSc1nnc(NC(=O)c2cncc(Br)c2)s1,7 +neg,test,878,NEG-C005516,CC[C@@H](C)[C@@H](CO)NC(=O)c1cc(-c2ccccn2)n[nH]1,[M-H]-,459723,459725,287.15135,24,20.0,CC[C@@H](C)[C@@H](CO)NC(=O)c1cc(-c2ccccn2)n[nH]1,4 +neg,test,879,NEG-C005520,CC[C@@H](C)[C@H](NC(=O)CCc1nc(-c2cccc3[nH]ccc23)no1)C(=O)O,[M-H]-,260458,260460,369.15683,6,60.0,CC[C@@H](C)[C@H](NC(=O)CCc1nc(-c2c3cc[nH]c3ccc2)no1)C(=O)O,7 +neg,test,880,NEG-C005551,CC[C@@]12C=C(C(=O)O)n3c4c(c5ccccc53)CCN(CCC1)[C@H]42,[M-H]-,286820,286822,321.16085,7,20.0,CC[C@@]12C=C(C(=O)O)n3c4c(CCN(CCC1)[C@H]42)c1ccccc13,4 +neg,test,881,NEG-C005557,CC[C@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@H]21,[M-H]-,361130,361132,423.23883,9,20.0,CC[C@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@H]21,15 +neg,test,882,NEG-C005563,CC[C@H](C)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)[C@@H](C)CC,[M-H]-,197810,197812,340.22418,3,60.0,CC[C@H](C)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)[C@@H](C)CC,4 +neg,test,883,NEG-C005569,CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)O,[M-H]-,422152,422154,862.43563,8,45.0,CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)O,3 +neg,test,884,NEG-C005574,CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C(=O)N1CCC2(C=Cc3ccccc32)CC1,[M-H]-,411221,411223,545.31333,13,30.0,CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C(=O)N1CCC2(C=Cc3ccccc32)CC1,4 +neg,test,885,NEG-C005583,CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)[C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)O,[M-H]-,418612,418614,744.46654,93,20.0,CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)[C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)O,4 +neg,test,886,NEG-C005588,CC[C@H](C)n1cc(C)c2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(-c3ccc(N4CCNCC4)nc3)cc21,[M-H]-,409164,409166,525.29835,3,60.0,CC[C@H](C)n1cc(C)c2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(-c3cnc(N4CCNCC4)cc3)cc21,4 +neg,test,887,NEG-C005604,CC[C@H]1[C@@H](O)[C@@H]2[C@H](C[C@H](O)[C@]3(C)[C@@H]([C@H](C)C[C@H](C)C(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12,[M-H]-,397296,397298,449.32725,27,20.0,CC[C@H]1[C@@H](O)[C@@H]2[C@H](C[C@H](O)[C@]3(C)[C@@H]([C@H](C)C[C@H](C)C(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12,4 +neg,test,888,NEG-C005606,CC[C@]12CN3CC[C@H]1C[C@H]3[C@H](c1ccnc3ccc(O)cc13)O2,[M-H]-,258820,258822,309.16085,5,60.0,CC[C@]12CN3CC[C@H]1C[C@H]3[C@H](c1c3cc(O)ccc3ncc1)O2,4 +neg,test,889,NEG-C005611,CCc1[nH]nc(NC(=O)c2cc(C(C)(C)C)nn2C)c1C,[M-H]-,112836,112838,288.18298,28,60.0,CCc1c(C)c(NC(=O)c2cc(C(C)(C)C)nn2C)n[nH]1,7 +neg,test,890,NEG-C005620,CCc1c(C(=O)N(CC)CC(=O)Nc2c(F)cccc2F)nnn1Cc1ccc(F)cc1,[M-H]-,333640,333642,444.16528,22,30.0,CCc1c(C(=O)N(CC)CC(=O)Nc2c(F)cccc2F)nnn1Cc1ccc(F)cc1,4 +neg,test,891,NEG-C005622,CCc1c(C(=O)N/N=C/c2cn[nH]c2-c2ccc(F)cc2)csc1C,[M-H]-,528682,528684,355.10343,9,60.0,CCc1c(C)scc1C(=O)N/N=C/c1c(-c2ccc(F)cc2)[nH]nc1,7 +neg,test,892,NEG-C005633,CCc1c(C(=O)NNC(=S)Nc2ccccc2C)csc1C,[M-H]-,463030,463032,332.08968,4,20.0,CCc1c(C(=O)NNC(=S)Nc2ccccc2C)csc1C,4 +neg,test,893,NEG-C005654,CCc1c[nH]c(=O)c(C(=O)O)c1,[M-H]-,438957,438959,166.05097,9,60.0,CCc1c[nH]c(=O)c(C(=O)O)c1,7 +neg,test,894,NEG-C005665,CCc1cc(=O)oc2c(C)c(OC(C)C(=O)N[C@@H](CC(C)C)C(=O)O)ccc12,[M-H]-,323789,323791,388.17656,29,60.0,CCc1cc(=O)oc2c1ccc(OC(C)C(=O)N[C@@H](CC(C)C)C(=O)O)c2C,4 +neg,test,895,NEG-C005669,CCc1cc(=O)oc2cc(OC(C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)ccc12,[M-H]-,297113,297115,417.17796,24,30.0,CCc1cc(=O)oc2c1ccc(OC(C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)c2,4 +neg,test,896,NEG-C005677,CCc1cc(C(=O)N2CCN(C(=O)c3ccccc3)CC2)cc(=O)[nH]1,[M-H]-,256227,256229,338.15102,26,45.0,CCc1cc(C(=O)N2CCN(C(=O)c3ccccc3)CC2)cc(=O)[nH]1,4 +neg,test,897,NEG-C005683,CCc1cc(C(=O)Nc2ccc(Cl)cc2O)cc(=O)[nH]1,[M-H]-,58857,58859,291.05419,10,60.0,CCc1cc(C(=O)Nc2c(O)cc(Cl)cc2)cc(=O)[nH]1,7 +neg,test,898,NEG-C005699,CCc1cc(NC(=O)C2(C)CCC(=O)NC2)ccc1C,[M-H]-,463837,463839,273.16085,25,20.0,CCc1c(C)ccc(NC(=O)C2(C)CCC(=O)NC2)c1,4 +neg,test,899,NEG-C005702,CCc1cc(NC(=O)NC(C)c2nc(C(C)(C)C)cs2)n(C)n1,[M-H]-,153883,153885,334.1707,17,60.0,CCc1nn(C)c(NC(=O)NC(C)c2nc(C(C)(C)C)cs2)c1,7 +neg,test,900,NEG-C005717,CCc1cc2c(NCCn3cc(C(=O)O)nn3)ncnc2s1,[M-H]-,42545,42547,317.08262,14,20.0,CCc1cc2c(NCCn3cc(C(=O)O)nn3)ncnc2s1,4 +neg,test,901,NEG-C005727,CCc1ccc(-c2cc(C(=O)Nn3cnnc3)c3ccccc3n2)cc1,[M-H]-,481644,481646,342.13603,12,60.0,CCc1ccc(-c2cc(C(=O)Nn3cnnc3)c3ccccc3n2)cc1,7 +neg,test,902,NEG-C005731,CCc1ccc(/C(C)=N/NS(=O)(=O)c2ccc(OC)cc2)s1,[M-H]-,99457,99459,337.06861,8,60.0,CCc1ccc(/C(C)=N/NS(=O)(=O)c2ccc(OC)cc2)s1,4 +neg,test,903,NEG-C005742,CCc1ccc(C(=O)Nc2cc(CN3CCN(C)CC3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2ccnn2c1,[M-H]-,405599,405601,545.22822,17,20.0,CCc1c(C#Cc2cn3nccc3nc2)cc(C(=O)Nc2cc(CN3CCN(C)CC3)cc(C(F)(F)F)c2)cc1,5 +neg,test,904,NEG-C005746,CCc1ccc(C(C)NS(=O)(=O)c2cc3c(s2)CCN(C(=O)C2CCC2)C3)cc1,[M-H]-,490798,490800,431.14686,17,20.0,CCc1ccc(C(C)NS(=O)(=O)c2cc3c(s2)CCN(C(=O)C2CCC2)C3)cc1,7 +neg,test,905,NEG-C005748,CCc1ccc(CC)c(S(=O)(=O)NC(CC(=O)O)c2ccccc2)c1,[M-H]-,263500,263502,360.1275,9,60.0,CCc1cc(S(=O)(=O)NC(CC(=O)O)c2ccccc2)c(CC)cc1,7 +neg,test,906,NEG-C005752,CCc1ccc(N2C(=O)CC(N(CCc3ccc(OC)cc3)C(=O)c3ccc(Cl)cc3)C2=O)cc1,[M-H]-,398192,398194,489.15866,13,20.0,CCc1ccc(N2C(=O)CC(N(CCc3ccc(OC)cc3)C(=O)c3ccc(Cl)cc3)C2=O)cc1,4 +neg,test,907,NEG-C005775,CCc1ccc(OC)c(S(=O)(=O)Nc2ccc(C(=O)c3cccs3)cc2)c1,[M-H]-,538117,538119,400.06827,7,20.0,CCc1cc(S(=O)(=O)Nc2ccc(C(=O)c3cccs3)cc2)c(OC)cc1,7 +neg,test,908,NEG-C005791,CCc1cccc(C)c1NC(=O)CC(NCc1ccccc1)C(=O)O,[M-H]-,483865,483867,339.17142,43,60.0,CCc1cccc(C)c1NC(=O)CC(NCc1ccccc1)C(=O)O,7 +neg,test,909,NEG-C005808,CCc1cccc2c(CC(=O)N3CCC4(CC3)NC(=O)C(CC)O4)c[nH]c12,[M-H]-,322938,322940,368.19797,18,60.0,CCc1c2[nH]cc(CC(=O)N3CCC4(CC3)NC(=O)C(CC)O4)c2ccc1,7 +neg,test,910,NEG-C005810,CCc1cccc2c1OCCC2NC(=O)C1(NC(C)=O)CCCCC1,[M-H]-,298770,298772,343.20272,8,20.0,CCc1c2OCCC(NC(=O)C3(NC(C)=O)CCCCC3)c2ccc1,4 +neg,test,911,NEG-C005811,CCc1cccc2c1OCCC2NC(=O)N1CCNC(=O)C1,[M-H]-,145376,145378,302.15102,3,20.0,CCc1c2OCCC(NC(=O)N3CCNC(=O)C3)c2ccc1,3 +neg,test,912,NEG-C005835,CCc1ccccc1NS(=O)(=O)c1cc2n(c1)CCN(CC)C2=O,[M-H]-,183704,183706,346.12309,14,60.0,CCc1ccccc1NS(=O)(=O)c1cc2n(c1)CCN(CC)C2=O,3 +neg,test,913,NEG-C005836,CCc1ccccc1S(=O)(=O)N(CC(=O)O)Cc1cccnc1,[M-H]-,135074,135076,333.09145,11,15.0,CCc1ccccc1S(=O)(=O)N(CC(=O)O)Cc1cnccc1,7 +neg,test,914,NEG-C005841,CCc1cn2c(n1)CC(C(=O)O)CC2,[M-H]-,502890,502892,193.09825,6,60.0,CCc1cn2CCC(C(=O)O)Cc2n1,7 +neg,test,915,NEG-C005846,CCc1cncnc1N1CCN(Cc2nc3ccc(C(F)(F)F)cc3[nH]2)CC1,[M-H]-,479622,479624,389.1707,11,20.0,CCc1cncnc1N1CCN(Cc2nc3c(cc(C(F)(F)F)cc3)[nH]2)CC1,7 +neg,test,916,NEG-C005854,CCc1nc(-c2cc(S(=O)(=O)NCC(=O)NC3CCCc4ccccc43)c(C)s2)no1,[M-H]-,542667,542669,459.11662,24,60.0,CCc1nc(-c2cc(S(=O)(=O)NCC(=O)NC3CCCc4ccccc43)c(C)s2)no1,7 +neg,test,917,NEG-C005864,CCc1nc(C#N)c(N2CCN(c3cc(Nc4ccc(C)cc4)ncn3)CC2)o1,[M-H]-,316225,316227,388.18913,14,20.0,CCc1nc(C#N)c(N2CCN(c3ncnc(Nc4ccc(C)cc4)c3)CC2)o1,4 +neg,test,918,NEG-C005866,CCc1nc(C(C)NC(=O)c2ccc3c(c2)CCN3C(C)=O)n[nH]1,[M-H]-,184511,184513,326.16225,13,60.0,CCc1nc(C(C)NC(=O)c2cc3c(cc2)N(C(C)=O)CC3)n[nH]1,7 +neg,test,919,NEG-C005868,CCc1nc(C)c(C(=O)N2CCC(C)(C(=O)O)C2)s1,[M-H]-,48918,48920,281.09654,19,20.0,CCc1nc(C)c(C(=O)N2CCC(C)(C(=O)O)C2)s1,7 +neg,test,920,NEG-C005870,CCc1nc(C)c2c(C)c(C(=O)O)sc2n1,[M-H]-,13114,13116,235.05467,5,20.0,CCc1nc(C)c2c(C)c(C(=O)O)sc2n1,3 +neg,test,921,NEG-C005880,CCc1nc(Nc2cnn(Cc3ccccn3)c2)c2ccsc2n1,[M-H]-,165703,165705,335.10844,12,60.0,CCc1nc(Nc2cn(Cc3ccccn3)nc2)c2ccsc2n1,7 +neg,test,922,NEG-C005891,CCc1nc2ccccc2n1CC(=O)O,[M-H]-,12974,12976,203.0826,24,20.0,CCc1nc2ccccc2n1CC(=O)O,7 +neg,test,923,NEG-C005904,CCc1ncncc1C(=O)NC1CCN(S(=O)(=O)CC)CC1,[M-H]-,78286,78288,325.13399,13,45.0,CCc1ncncc1C(=O)NC1CCN(S(=O)(=O)CC)CC1,4 +neg,test,924,NEG-C005909,CCc1nn(C)c(CC)c1CNC(=O)N1CCC(CS(N)(=O)=O)CC1,[M-H]-,155254,155256,370.19184,9,20.0,CCc1nn(C)c(CC)c1CNC(=O)N1CCC(CS(N)(=O)=O)CC1,4 +neg,test,925,NEG-C005915,CCc1nn(C)cc1CNc1ccc(Cl)c(C(=O)O)c1,[M-H]-,65255,65257,292.08583,3,15.0,CCc1nn(C)cc1CNc1cc(C(=O)O)c(Cl)cc1,2 +neg,test,926,NEG-C005917,CCc1nn(C)cc1NC(=O)N1CCNC(=O)C1,[M-H]-,18023,18025,250.13095,12,20.0,CCc1nn(C)cc1NC(=O)N1CCNC(=O)C1,4 +neg,test,927,NEG-C005922,CCc1nn(C)cc1NS(=O)(=O)c1cc(C)c(F)cc1F,[M-H]-,43032,43034,314.07803,6,20.0,CCc1nn(C)cc1NS(=O)(=O)c1c(F)cc(F)c(C)c1,4 +neg,test,928,NEG-C005923,CCc1nn2c(CNC(=O)c3ccc(C(F)(F)F)cc3)c(-c3ccccc3)nc2s1,[M-H]-,304095,304097,429.10024,16,60.0,CCc1nn2c(CNC(=O)c3ccc(C(F)(F)F)cc3)c(-c3ccccc3)nc2s1,7 +neg,test,929,NEG-C005927,CCc1nn2c(nnc3c(=O)n(CCc4c[nH]c5ccccc45)ccc32)c1-c1ccc(F)cc1,[M-H]-,383450,383452,451.16881,22,20.0,CCc1nn2c(c1-c1ccc(F)cc1)nnc1c2ccn(CCc2c[nH]c3ccccc23)c1=O,1 +neg,test,930,NEG-C005931,CCc1nnc(-c2ccc(=O)n(CC(=O)Nc3ccc(C)cc3)c2)o1,[M-H]-,529320,529322,337.13061,8,60.0,CCc1nnc(-c2ccc(=O)n(CC(=O)Nc3ccc(C)cc3)c2)o1,4 +neg,test,931,NEG-C005932,CCc1nnc(-c2ccc(NC(=O)c3ccc(F)cc3)cc2)o1,[M-H]-,159408,159410,310.09973,24,45.0,CCc1nnc(-c2ccc(NC(=O)c3ccc(F)cc3)cc2)o1,7 +neg,test,932,NEG-C005953,CCc1nnc2sc(-c3ccc(OC)c(NS(=O)(=O)c4ccccc4)c3)nn12,[M-H]-,208042,208044,414.07001,11,20.0,CCc1nnc2sc(-c3cc(NS(=O)(=O)c4ccccc4)c(OC)cc3)nn12,7 +neg,test,933,NEG-C005955,CCc1nnsc1C(=O)NC(CC(=O)O)c1ccc(F)cc1,[M-H]-,61295,61297,322.06671,28,20.0,CCc1c(C(=O)NC(CC(=O)O)c2ccc(F)cc2)snn1,4 +neg,test,934,NEG-C005957,CCc1noc(C)c1C(=O)O,[M-H]-,434589,434591,154.05097,10,60.0,CCc1noc(C)c1C(=O)O,4 +neg,test,935,NEG-C005960,CCc1noc(NC(C)=O)c1-c1ccc(C)c(S(=O)(=O)Nc2c(C)cc(C)cc2C)c1,[M-H]-,547624,547626,440.16495,6,20.0,CCc1noc(NC(C)=O)c1-c1ccc(C)c(S(=O)(=O)Nc2c(C)cc(C)cc2C)c1,7 +neg,test,936,NEG-C005972,CCc1onc(-c2ccccc2Cl)c1C(=O)O,[M-H]-,21666,21668,250.02765,30,20.0,CCc1c(C(=O)O)c(-c2ccccc2Cl)no1,4 +neg,test,937,NEG-C005980,CCc1oncc1NS(=O)(=O)c1ccc(C(=O)O)c(Cl)c1,[M-H]-,22356,22358,329.00044,45,20.0,CCc1c(NS(=O)(=O)c2cc(Cl)c(C(=O)O)cc2)cno1,4 +neg,test,938,NEG-C005986,CCn1c(-c2nonc2N)nc2cnc(Oc3cccc(NC(=O)c4ccc(OCCN5CCOCC5)cc4)c3)cc21,[M-H]-,402569,402571,569.22664,8,45.0,CCn1c(-c2nonc2N)nc2cnc(Oc3cccc(NC(=O)c4ccc(OCCN5CCOCC5)cc4)c3)cc21,4 +neg,test,939,NEG-C006002,CCn1c(C(=O)O)c[nH]c1=O,[M-H]-,430742,430744,155.04622,10,20.0,CCn1c(C(=O)O)c[nH]c1=O,7 +neg,test,940,NEG-C006004,CCn1c(CCCc2ccc(-c3ccc(NS(=O)(=O)c4ccccc4)cn3)cc2)nn(Cc2ccc(C(C)(C)C)cc2)c1=O,[M-H]-,415035,415037,608.27008,28,20.0,CCn1c(CCCc2ccc(-c3ncc(NS(=O)(=O)c4ccccc4)cc3)cc2)nn(Cc2ccc(C(C)(C)C)cc2)c1=O,5 +neg,test,941,NEG-C006009,CCn1c(CNc2cccc(Cl)c2)nnc1SCC(=O)NC(=O)NC,[M-H]-,102148,102150,381.0906,15,15.0,CCn1c(CNc2cc(Cl)ccc2)nnc1SCC(=O)NC(=O)NC,7 +neg,test,942,NEG-C006013,CCn1c(NC(=O)CCC2CCOCC2)nc2cc(C#N)ccc21,[M-H]-,225201,225203,325.167,16,45.0,CCn1c(NC(=O)CCC2CCOCC2)nc2c1ccc(C#N)c2,7 +neg,test,943,NEG-C006019,CCn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1C1CCCCC1,[M-H]-,226691,226693,421.07032,3,45.0,CCn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1C1CCCCC1,7 +neg,test,944,NEG-C006032,CCn1cc(-c2ccc(Cl)cc2)cc1C(=O)NCc1cccnc1,[M-H]-,244825,244827,338.10656,6,20.0,CCn1cc(-c2ccc(Cl)cc2)cc1C(=O)NCc1cccnc1,6 +neg,test,945,NEG-C006039,CCn1cc(C(=O)NC(C(=O)O)c2ccc(OC)cc2)cn1,[M-H]-,96905,96907,302.11463,5,20.0,CCn1cc(C(=O)NC(C(=O)O)c2ccc(OC)cc2)cn1,4 +neg,test,946,NEG-C006043,CCn1cc(C(=O)Nc2ccc(-n3ccnn3)cc2)cn1,[M-H]-,453973,453975,281.11563,7,30.0,CCn1cc(C(=O)Nc2ccc(-n3ccnn3)cc2)cn1,7 +neg,test,947,NEG-C006060,CCn1cc(NC(=O)N[C@@H](C)c2ccccc2)ccc1=O,[M-H]-,137754,137756,284.14045,9,30.0,CCn1cc(NC(=O)N[C@@H](C)c2ccccc2)ccc1=O,4 +neg,test,948,NEG-C006087,CCn1cnnc1C1CCN(C(=O)c2cc3c(Cl)c(Cl)ccc3[nH]2)CC1,[M-H]-,473423,473425,390.08939,109,20.0,CCn1cnnc1C1CCN(C(=O)c2cc3c(ccc(Cl)c3Cl)[nH]2)CC1,5 +neg,test,949,NEG-C006090,CCn1nc(C(=O)Nc2ccnc(S(C)(=O)=O)c2)cc1C1CC1,[M-H]-,100836,100838,333.10269,4,45.0,CCn1nc(C(=O)Nc2cc(S(C)(=O)=O)ncc2)cc1C1CC1,1 +neg,test,950,NEG-C006093,CCn1nc(C)c(/C=N/NC(=O)Cc2ccc(Cl)cc2)c1C,[M-H]-,136918,136920,317.11746,8,30.0,CCn1nc(C)c(/C=N/NC(=O)Cc2ccc(Cl)cc2)c1C,4 +neg,test,951,NEG-C006112,CCn1nc(C2CC2)cc1Nc1nc(C(=O)NCCCCNC(=O)COc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)nc2[nH]c3cc(-c4c(C)noc4C)c(OC)cc3c12,[M-H]-,422119,422121,870.3329,23,20.0,CCn1nc(C2CC2)cc1Nc1c2c(nc(C(=O)NCCCCNC(=O)COc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)n1)[nH]c1cc(-c3c(C)onc3C)c(OC)cc12,5 +neg,test,952,NEG-C006119,CCn1ncc(/C=N/NC(=O)c2csc3ccccc23)c1C,[M-H]-,128698,128700,311.09721,13,45.0,CCn1ncc(/C=N/NC(=O)c2csc3ccccc23)c1C,4 +neg,test,953,NEG-C006132,CCn1nccc1C(=O)Nc1ccc(Br)c(C)c1,[M-H]-,40862,40864,306.02475,15,20.0,CCn1nccc1C(=O)Nc1ccc(Br)c(C)c1,7 +neg,test,954,NEG-C006134,CCn1nccc1C(=O)O,[M-H]-,430364,430366,139.0513,14,20.0,CCn1nccc1C(=O)O,4 +neg,test,955,NEG-C006141,CCn1nnc(C)c1C(=O)O,[M-H]-,430960,430962,154.0622,19,20.0,CCn1nnc(C)c1C(=O)O,7 +neg,test,956,NEG-C006142,CCn1nnc(NC(=O)COc2ccc(Cl)cc2Cl)n1,[M-H]-,11175,11177,314.0217,8,60.0,CCn1nnc(NC(=O)COc2ccc(Cl)cc2Cl)n1,4 +neg,test,957,NEG-C006143,CCn1nnc2c(=O)n(CC(=O)NCc3ccc(F)cc3)cnc21,[M-H]-,90293,90295,329.11678,26,20.0,CCn1nnc2c(=O)n(CC(=O)NCc3ccc(F)cc3)cnc21,7 +neg,test,958,NEG-C006148,CCn1nncc1C(=O)O,[M-H]-,427699,427701,140.04655,13,20.0,CCn1nncc1C(=O)O,4 +neg,test,959,NEG-C006155,CN(C(=O)C(Cl)Cl)c1ccc(O)cc1,[M-H]-,446007,446009,231.99376,5,15.0,CN(C(=O)C(Cl)Cl)c1ccc(O)cc1,9 +neg,test,960,NEG-C006157,CN(C(=O)C1CCCN(C(=O)Nc2ccccc2)C1)c1cnn(C)c1,[M-H]-,229164,229166,340.1779,4,60.0,CN(C(=O)C1CCCN(C(=O)Nc2ccccc2)C1)c1cn(C)nc1,7 +neg,test,961,NEG-C006158,CN(C(=O)CCC(F)(F)F)C1CS(=O)(=O)c2ccc(Cl)cc21,[M-H]-,39385,39387,354.0184,18,20.0,CN(C(=O)CCC(F)(F)F)C1CS(=O)(=O)c2c1cc(Cl)cc2,5 +neg,test,962,NEG-C006167,CN(C(=O)[C@@H](NC(=S)N[C@H]1CCCC[C@@H]1N)C(C)(C)C)C(c1ccccc1)c1ccccc1,[M-H]-,396342,396344,465.26936,5,20.0,CN(C(=O)[C@@H](NC(=S)N[C@H]1CCCC[C@@H]1N)C(C)(C)C)C(c1ccccc1)c1ccccc1,7 +neg,test,963,NEG-C006190,CN(C)C(=O)Cc1ccc(NC(=O)C2CCCN2C(=O)c2ccccc2)cc1,[M-H]-,339429,339431,378.18232,46,20.0,CN(C)C(=O)Cc1ccc(NC(=O)C2CCCN2C(=O)c2ccccc2)cc1,4 +neg,test,964,NEG-C006197,CN(C)C(=O)N1CCC(CNC(=O)c2cc3ccccc3[nH]2)CC1,[M-H]-,476470,476472,327.18265,7,20.0,CN(C)C(=O)N1CCC(CNC(=O)c2cc3ccccc3[nH]2)CC1,7 +neg,test,965,NEG-C006198,CN(C)C(=O)N1CCCC(C(=O)O)C1,[M-H]-,559282,559284,199.10882,3,20.0,CN(C)C(=O)N1CCCC(C(=O)O)C1,2 +neg,test,966,NEG-C006203,CN(C)C(=O)Nc1cccc(C(=O)O)c1,[M-H]-,446819,446821,207.07752,8,60.0,CN(C)C(=O)Nc1cccc(C(=O)O)c1,7 +neg,test,967,NEG-C006213,CN(C)C(=O)c1ccc(S(=O)(=O)c2ccc(NC(=O)[C@@](C)(O)C(F)(F)F)c(Cl)c2)cc1,[M-H]-,533198,533200,477.05043,72,20.0,CN(C)C(=O)c1ccc(S(=O)(=O)c2cc(Cl)c(NC(=O)[C@@](C)(O)C(F)(F)F)cc2)cc1,15 +neg,test,968,NEG-C006217,CN(C)C(=O)c1cccc(S(=O)(=O)NC2CCCOCC2)c1,[M-H]-,110590,110592,325.12275,28,60.0,CN(C)C(=O)c1cc(S(=O)(=O)NC2CCCOCC2)ccc1,4 +neg,test,969,NEG-C006233,CN(C)CC(=O)N1CCN(c2cccc3[nH]cnc23)CC1,[M-H]-,108959,108961,286.16733,12,20.0,CN(C)CC(=O)N1CCN(c2c3nc[nH]c3ccc2)CC1,7 +neg,test,970,NEG-C006238,CN(C)CCCNC(=O)c1ccccc1-c1n[nH]c2c1CCCC2,[M-H]-,268844,268846,325.20339,5,45.0,CN(C)CCCNC(=O)c1ccccc1-c1n[nH]c2c1CCCC2,3 +neg,test,971,NEG-C006247,CN(C)CCOc1ccc(NC(=O)c2n[nH]c3c2CCCCC3)cc1,[M-H]-,269107,269109,341.1983,11,20.0,CN(C)CCOc1ccc(NC(=O)c2n[nH]c3c2CCCCC3)cc1,7 +neg,test,972,NEG-C006249,CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2)cc1[N+](=O)[O-],[M-H]-,420559,420561,811.25086,7,45.0,CN(C)CC[C@H](CSc1ccccc1)Nc1c([N+](=O)[O-])cc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2)cc1,3 +neg,test,973,NEG-C006259,CN(C)S(=O)(=O)Nc1cccc(OC(=O)N2CCCCC2)c1,[M-H]-,455334,455336,326.118,4,45.0,CN(C)S(=O)(=O)Nc1cc(OC(=O)N2CCCCC2)ccc1,7 +neg,test,974,NEG-C006268,CN(C)S(=O)(=O)c1ccc(C(=O)NCc2ccnc(-c3ccco3)c2)cc1,[M-H]-,249673,249675,384.10235,5,20.0,CN(C)S(=O)(=O)c1ccc(C(=O)NCc2ccnc(-c3ccco3)c2)cc1,7 +neg,test,975,NEG-C006283,CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12,[M-H]-,337817,337819,443.14599,150,20.0,CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(cccc4O)[C@@](C)(O)[C@H]3C[C@@H]12,17 +neg,test,976,NEG-C006284,CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12,[M-H]-,337884,337886,459.1409,45,20.0,CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(cccc4O)[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12,36 +neg,test,977,NEG-C006291,CN(C)c1cc(CNCC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O,[M-H]-,404138,404140,555.28242,63,60.0,CN(C)c1c2C[C@H]3C[C@H]4[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C3=C(O)c2c(O)c(CNCC(C)(C)C)c1,8 +neg,test,978,NEG-C006297,CN(C)c1ccc(C(=O)NCCCCCCC(=O)NO)cc1,[M-H]-,464925,464927,306.18232,22,30.0,CN(C)c1ccc(C(=O)NCCCCCCC(=O)NO)cc1,4 +neg,test,979,NEG-C006300,CN(C)c1ccc(C2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)cc1Br,[M-H]-,391859,391861,473.1234,8,20.0,CN(C)c1c(Br)cc(C2Nc3c(C4=C2C(=O)CC(C)(C)C4)c2ccccc2cc3)cc1,4 +neg,test,980,NEG-C006309,CN(C)c1cccc(S(=O)(=O)NC(CC(=O)O)c2cccs2)c1,[M-H]-,513908,513910,353.06352,59,20.0,CN(C)c1cc(S(=O)(=O)NC(CC(=O)O)c2cccs2)ccc1,4 +neg,test,981,NEG-C006312,CN(C)c1ccnc(CNC(=O)CNC(=O)c2ccccc2)n1,[M-H]-,139994,139996,312.1466,4,30.0,CN(C)c1ccnc(CNC(=O)CNC(=O)c2ccccc2)n1,2 +neg,test,982,NEG-C006322,CN(C)c1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1,[M-H]-,559593,559595,471.73007,5,20.0,CN(C)c1nc2c([nH]1)c(Br)c(Br)c(Br)c2Br,3 +neg,test,983,NEG-C006325,CN(C)c1ncc(NC(=O)Nc2cc(F)cc(F)c2)c(N(C)C)n1,[M-H]-,458618,458620,335.14374,25,20.0,CN(C)c1ncc(NC(=O)Nc2cc(F)cc(F)c2)c(N(C)C)n1,7 +neg,test,984,NEG-C006370,CN(CC1CCOC1)C(=O)Nc1cccc(C(N)=O)n1,[M-H]-,49374,49376,277.13061,5,60.0,CN(CC1CCOC1)C(=O)Nc1cccc(C(N)=O)n1,4 +neg,test,985,NEG-C006371,CN(CC1CCOCC1)S(=O)(=O)c1ccc(OCC(=O)O)cc1,[M-H]-,109809,109811,342.10168,12,15.0,CN(CC1CCOCC1)S(=O)(=O)c1ccc(OCC(=O)O)cc1,4 +neg,test,986,NEG-C006372,CN(CC1COc2ccccc2O1)C(C(=O)O)c1ccsc1,[M-H]-,132765,132767,318.08055,5,20.0,CN(CC1COc2ccccc2O1)C(C(=O)O)c1cscc1,7 +neg,test,987,NEG-C006373,CN(CCC#N)C(=O)C(=O)Nc1cc(C(F)(F)F)ccn1,[M-H]-,22506,22508,299.07613,16,20.0,CN(CCC#N)C(=O)C(=O)Nc1nccc(C(F)(F)F)c1,7 +neg,test,988,NEG-C006376,CN(CCC(=O)O)S(=O)(=O)c1cc(Cl)cc(C(N)=O)c1,[M-H]-,447917,447919,319.01609,65,30.0,CN(CCC(=O)O)S(=O)(=O)c1cc(Cl)cc(C(N)=O)c1,4 +neg,test,989,NEG-C006384,CN(CCNC(=O)c1cc(=O)[nH]c2ccccc12)c1ccccc1,[M-H]-,249027,249029,320.14045,9,45.0,CN(CCNC(=O)c1cc(=O)[nH]c2ccccc12)c1ccccc1,4 +neg,test,990,NEG-C006386,CN(CCNc1ccc2ncc(-c3ccc(C(N)=O)cc3)n2n1)C(=O)OC(C)(C)C,[M-H]-,322333,322335,409.19936,6,20.0,CN(CCNc1nn2c(-c3ccc(C(N)=O)cc3)cnc2cc1)C(=O)OC(C)(C)C,3 +neg,test,991,NEG-C006392,CN(CC[C@H](N)CC(=O)N[C@H]1C=C[C@H](n2ccc(N)nc2=O)O[C@@H]1C(=O)O)C(=N)N,[M-H]-,196172,196174,421.19534,32,20.0,CN(CC[C@H](N)CC(=O)N[C@H]1C=C[C@H](n2ccc(N)nc2=O)O[C@@H]1C(=O)O)C(=N)N,7 +neg,test,992,NEG-C006399,CN(Cc1cc(-c2ccccc2)n[nH]1)C(=O)C1(O)CCCC1,[M-H]-,182904,182906,298.1561,23,60.0,CN(Cc1cc(-c2ccccc2)n[nH]1)C(=O)C1(O)CCCC1,4 +neg,test,993,NEG-C006404,CN(Cc1ccc(C(=O)NC2CC2)cc1)C(=O)c1cccc(N2CCNC2=O)c1,[M-H]-,338133,338135,391.17757,9,20.0,CN(Cc1ccc(C(=O)NC2CC2)cc1)C(=O)c1cc(N2CCNC2=O)ccc1,3 +neg,test,994,NEG-C006408,CN(Cc1ccc(F)cc1)C(=O)C1(C(=O)O)CC1,[M-H]-,41805,41807,250.0885,31,15.0,CN(Cc1ccc(F)cc1)C(=O)C1(C(=O)O)CC1,4 +neg,test,995,NEG-C006422,CN(Cc1cccnc1)S(=O)(=O)c1ccc2c(c1)CCCC(=O)N2,[M-H]-,175922,175924,344.10744,6,60.0,CN(Cc1cnccc1)S(=O)(=O)c1cc2c(cc1)NC(=O)CCC2,3 +neg,test,996,NEG-C006424,CN(Cc1ccco1)S(=O)(=O)c1cc2c(cc1Cl)CCC(=O)N2,[M-H]-,89354,89356,353.03683,45,20.0,CN(Cc1ccco1)S(=O)(=O)c1c(Cl)cc2CCC(=O)Nc2c1,4 +neg,test,997,NEG-C006425,CN(Cc1ccco1)S(=O)(=O)c1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1,[M-H]-,477956,477958,437.01351,15,60.0,CN(Cc1ccco1)S(=O)(=O)c1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1,7 +neg,test,998,NEG-C006427,CN(Cc1ccncc1)C(=O)c1cn[nH]c1-c1ccc2c(c1)OCO2,[M-H]-,204784,204786,335.11496,100,20.0,CN(Cc1ccncc1)C(=O)c1c(-c2cc3c(cc2)OCO3)[nH]nc1,4 +neg,test,999,NEG-C006439,CN(c1ccc(C(=O)O)cc1)S(=O)(=O)c1c2c(nn1C)CCCC2,[M-H]-,139226,139228,348.10235,27,60.0,CN(c1ccc(C(=O)O)cc1)S(=O)(=O)c1c2CCCCc2nn1C,7 +neg,test,1000,NEG-C006441,CN(c1ccc(C(F)(F)F)cc1)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccccn3)cs2)cc1,[M-H]-,347836,347838,517.06214,36,60.0,CN(c1ccc(C(F)(F)F)cc1)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccccn3)cs2)cc1,7 +neg,test,1001,NEG-C006446,CN(c1cccc(NS(=O)(=O)c2ccc(Br)s2)c1)S(C)(=O)=O,[M-H]-,449443,449445,422.91481,10,20.0,CN(c1cccc(NS(=O)(=O)c2ccc(Br)s2)c1)S(C)(=O)=O,7 +neg,test,1002,NEG-C006447,CN(c1ccccc1)S(=O)(=O)c1csc(C(=O)O)c1,[M-H]-,23331,23333,296.00567,25,20.0,CN(c1ccccc1)S(=O)(=O)c1csc(C(=O)O)c1,4 +neg,test,1003,NEG-C006448,CN(c1ccccc1)c1ccc(C(=O)NC2CCS(=O)(=O)CC2)cn1,[M-H]-,221400,221402,358.12309,33,20.0,CN(c1ccccc1)c1ncc(C(=O)NC2CCS(=O)(=O)CC2)cc1,7 +neg,test,1004,NEG-C006450,CN(c1ccccc1C(=O)O)S(=O)(=O)c1cccc2ccccc12,[M-H]-,202708,202710,340.0649,18,20.0,CN(c1ccccc1C(=O)O)S(=O)(=O)c1cccc2ccccc12,7 +neg,test,1005,NEG-C006451,CN(c1ccccc1C(=O)O)S(=O)(=O)c1cn[nH]c1,[M-H]-,11840,11842,280.03975,44,60.0,CN(c1ccccc1C(=O)O)S(=O)(=O)c1c[nH]nc1,4 +neg,test,1006,NEG-C006455,CN(c1ncccc1C(F)(F)F)C1CCCN(C(=O)c2cc(-c3ccco3)[nH]n2)C1,[M-H]-,281802,281804,418.14963,25,60.0,CN(c1ncccc1C(F)(F)F)C1CCCN(C(=O)c2cc(-c3ccco3)[nH]n2)C1,7 +neg,test,1007,NEG-C006465,CN1C(=O)CC(C(=O)Nc2cccc(C(N)=O)c2)C1c1ccnn1C,[M-H]-,468653,468655,340.14151,8,20.0,CN1C(=O)CC(C(=O)Nc2cccc(C(N)=O)c2)C1c1ccnn1C,7 +neg,test,1008,NEG-C006475,CN1C(=O)CCC(C(=O)O)C1c1cccc(Cl)c1,[M-H]-,41358,41360,266.05894,4,30.0,CN1C(=O)CCC(C(=O)O)C1c1cc(Cl)ccc1,5 +neg,test,1009,NEG-C006477,CN1C(=O)CCC(C(=O)O)C1c1cnn(C)c1,[M-H]-,16398,16400,236.10407,22,20.0,CN1C(=O)CCC(C(=O)O)C1c1cn(C)nc1,4 +neg,test,1010,NEG-C006484,CN1C(=O)CCc2cc(NC(=O)NCc3ccc(Cl)cc3)ccc21,[M-H]-,208877,208879,342.10148,12,20.0,CN1C(=O)CCc2cc(NC(=O)NCc3ccc(Cl)cc3)ccc21,4 +neg,test,1011,NEG-C006485,CN1C(=O)CCc2cc(NC(=O)c3ccc(C(F)(F)F)cc3)ccc21,[M-H]-,201648,201650,347.10129,3,20.0,CN1C(=O)CCc2cc(NC(=O)c3ccc(C(F)(F)F)cc3)ccc21,6 +neg,test,1012,NEG-C006489,CN1C(=O)COc2cc(NC(=O)CCCc3nc(=O)c4ccccc4[nH]3)ccc21,[M-H]-,309181,309183,391.14118,29,60.0,CN1C(=O)COc2cc(NC(=O)CCCc3nc(=O)c4ccccc4[nH]3)ccc21,7 +neg,test,1013,NEG-C006508,CN1C(=O)N[C@@H](Cc2c[nH]c3c(Cl)cccc23)C1=O,[M-H]-,37844,37846,276.05453,14,20.0,CN1C(=O)N[C@@H](Cc2c[nH]c3c2cccc3Cl)C1=O,4 +neg,test,1014,NEG-C006514,CN1C(=O)c2cc(S(=O)(=O)Nc3ccc4c(c3)OCCO4)ccc2Oc2cccnc21,[M-H]-,304378,304380,438.07653,81,20.0,CN1C(=O)c2cc(S(=O)(=O)Nc3ccc4c(c3)OCCO4)ccc2Oc2cccnc21,4 +neg,test,1015,NEG-C006516,CN1C(=O)c2ccc(S(=O)(=O)NC3CCC(O)CC3)cc2C1=O,[M-H]-,99762,99764,337.08637,26,30.0,CN1C(=O)c2c(cc(S(=O)(=O)NC3CCC(O)CC3)cc2)C1=O,4 +neg,test,1016,NEG-C006520,CN1C(=O)c2cccc3c(S(=O)(=O)Nc4cc(-c5ccccc5)[nH]n4)ccc1c23,[M-H]-,303793,303795,403.08704,46,20.0,CN1C(=O)c2cccc3c(S(=O)(=O)Nc4n[nH]c(-c5ccccc5)c4)ccc1c23,7 +neg,test,1017,NEG-C006531,CN1C(N)=N[C@](C)(c2cc(NC(=O)c3ccc(F)cn3)ccc2F)CS1(=O)=O,[M-H]-,166467,166469,408.09474,9,20.0,CN1C(N)=N[C@](C)(c2c(F)ccc(NC(=O)c3ncc(F)cc3)c2)CS1(=O)=O,4 +neg,test,1018,NEG-C006534,CN1CC(C(=O)Nc2cc(C(C)(C)C)nn2C(C)(C)C)CC1=O,[M-H]-,197117,197119,319.21395,4,20.0,CN1CC(C(=O)Nc2cc(C(C)(C)C)nn2C(C)(C)C)CC1=O,4 +neg,test,1019,NEG-C006536,CN1CC(C)(C(=O)O)CCC1=O,[M-H]-,501687,501689,170.08227,7,30.0,CN1CC(C)(C(=O)O)CCC1=O,5 +neg,test,1020,NEG-C006547,CN1CCC(N2CCC(CCNC(=O)c3ccc(C(N)=O)[nH]3)CC2)CC1,[M-H]-,272732,272734,360.2405,6,60.0,CN1CCC(N2CCC(CCNC(=O)c3ccc(C(N)=O)[nH]3)CC2)CC1,4 +neg,test,1021,NEG-C006551,CN1CCC(Nc2nc(Nc3ccc(Oc4ccccc4)cc3)c3c(=O)[nH]cc(Br)c3n2)CC1,[M-H]-,494909,494911,519.11496,27,60.0,CN1CCC(Nc2nc(Nc3ccc(Oc4ccccc4)cc3)c3c(=O)[nH]cc(Br)c3n2)CC1,4 +neg,test,1022,NEG-C006565,CN1CCN(C(=O)c2n[nH]c3ccc(Cl)cc23)CC1,[M-H]-,42956,42958,277.08616,24,60.0,CN1CCN(C(=O)c2n[nH]c3c2cc(Cl)cc3)CC1,4 +neg,test,1023,NEG-C006568,CN1CCN(C(=S)Nc2ccc(Br)cc2)CC1,[M-H]-,28784,28786,312.01756,9,20.0,CN1CCN(C(=S)Nc2ccc(Br)cc2)CC1,6 +neg,test,1024,NEG-C006572,CN1CCN(C)C(CNC(=O)c2c(O)cc(Cl)cc2Cl)C1,[M-H]-,510635,510637,330.07816,8,20.0,CN1CCN(C)C(CNC(=O)c2c(O)cc(Cl)cc2Cl)C1,4 +neg,test,1025,NEG-C006575,CN1CCN(CCNC(=O)c2cc(Cl)c[nH]2)CC1(C)C,[M-H]-,511565,511567,297.14876,12,45.0,CN1CCN(CCNC(=O)c2cc(Cl)c[nH]2)CC1(C)C,4 +neg,test,1026,NEG-C006577,CN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4ccnc(N)n4)cc3)cc2C(F)(F)F)CC1,[M-H]-,367007,367009,500.20273,8,20.0,CN1CCN(Cc2c(C(F)(F)F)cc(NC(=O)Nc3ccc(Oc4nc(N)ncc4)cc3)cc2)CC1,4 +neg,test,1027,NEG-C006579,CN1CCN(NC(=O)c2cc(-c3ccc(Cl)s3)nc3ccccc23)CC1,[M-H]-,248411,248413,385.08953,10,45.0,CN1CCN(NC(=O)c2cc(-c3ccc(Cl)s3)nc3ccccc23)CC1,4 +neg,test,1028,NEG-C006581,CN1CCN(S(=O)(=O)c2ccc(-c3cnc(N)c(C(=O)Nc4cccnc4)n3)cc2)CC1,[M-H]-,316289,316291,452.15103,11,20.0,CN1CCN(S(=O)(=O)c2ccc(-c3cnc(N)c(C(=O)Nc4cnccc4)n3)cc2)CC1,3 +neg,test,1029,NEG-C006592,CN1CCN(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3CCO)CC4)c2)CC1,[M-H]-,367897,367899,531.20854,4,20.0,CN1CCN(c2cc(Nc3ncc4CCc5c(-c4n3)n(CCO)nc5C(N)=O)c(OC(F)(F)F)cc2)CC1,4 +neg,test,1030,NEG-C006594,CN1CCN(c2ccc3nc(-c4ccc5nc(-c6cc(C(C)(C)C)c(O)c(C(C)(C)C)c6)[nH]c5c4)[nH]c3c2)CC1,[M-H]-,412821,412823,535.31908,19,60.0,CN1CCN(c2cc3c(cc2)nc(-c2cc4c(cc2)nc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)[nH]4)[nH]3)CC1,4 +neg,test,1031,NEG-C006596,CN1CCN(c2ccc3nc(-c4ccc5nc(-c6ccc(I)cc6)[nH]c5c4)[nH]c3c2)CC1,[M-H]-,375016,375018,533.09562,4,20.0,CN1CCN(c2cc3c(cc2)nc(-c2cc4c(cc2)nc(-c2ccc(I)cc2)[nH]4)[nH]3)CC1,4 +neg,test,1032,NEG-C006600,CN1CCN(c2ccc3nc(-c4ccc5nc(-c6cccc(I)c6)[nH]c5c4)[nH]c3c2)CC1,[M-H]-,375009,375011,533.09562,10,20.0,CN1CCN(c2cc3c(cc2)nc(-c2cc4c(cc2)nc(-c2cc(I)ccc2)[nH]4)[nH]3)CC1,4 +neg,test,1033,NEG-C006602,CN1CCN(c2ccc3nc(-c4ccc5nc(-c6cccc(OCCCC(=O)NCCCN=[N+]=[N-])c6)[nH]c5c4)[nH]c3c2)CC1,[M-H]-,410608,410610,591.29499,33,20.0,CN1CCN(c2cc3c(cc2)nc(-c2cc4c(cc2)nc(-c2cc(OCCCC(=O)NCCCN=[N+]=[N-])ccc2)[nH]4)[nH]3)CC1,4 +neg,test,1034,NEG-C006604,CN1CCN(c2ccc3nc(-c4ccc5nc(-c6ccccc6I)[nH]c5c4)[nH]c3c2)CC1,[M-H]-,375007,375009,533.09562,26,60.0,CN1CCN(c2cc3c(cc2)nc(-c2cc4c(cc2)nc(-c2ccccc2I)[nH]4)[nH]3)CC1,4 +neg,test,1035,NEG-C006616,CN1CC[C@@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@@H]1CO,[M-H]-,307931,307933,400.09572,8,20.0,CN1CC[C@@H](c2c3oc(-c4ccccc4Cl)cc(=O)c3c(O)cc2O)[C@@H]1CO,8 +neg,test,1036,NEG-C006622,CN1CCc2nc3sc(C(=O)Nc4nncs4)c(N)c3cc2C1,[M-H]-,62259,62261,345.05978,10,60.0,CN1CCc2nc3sc(C(=O)Nc4nncs4)c(N)c3cc2C1,9 +neg,test,1037,NEG-C006632,CN1c2cc(O)c(N=NC(N)=O)cc2CC1S(=O)(=O)O,[M-H]-,446952,446954,299.04556,20,20.0,CN1c2cc(O)c(N=NC(N)=O)cc2CC1S(=O)(=O)O,15 +neg,test,1038,NEG-C006635,CN1c2ccc(F)cc2N(CCNC(=O)Nc2ccccc2C(F)(F)F)S1(=O)=O,[M-H]-,164026,164028,431.08065,37,20.0,CN1c2ccc(F)cc2N(CCNC(=O)Nc2ccccc2C(F)(F)F)S1(=O)=O,3 +neg,test,1039,NEG-C006643,CN1c2ccccc2N(CCNS(=O)(=O)Cc2ccc(Cl)cc2)S1(=O)=O,[M-H]-,133405,133407,414.03545,38,20.0,CN1c2ccccc2N(CCNS(=O)(=O)Cc2ccc(Cl)cc2)S1(=O)=O,7 +neg,test,1040,NEG-C006649,CN=C(NS(=O)(=O)c1ccc(C)cc1)c1ccc(Cl)cc1,[M-H]-,89270,89272,321.047,14,60.0,CN=C(NS(=O)(=O)c1ccc(C)cc1)c1ccc(Cl)cc1,7 +neg,test,1041,NEG-C006656,CNC(=O)C(NC(=O)C1CC1c1ccc(C(F)(F)F)cc1)c1ccccc1,[M-H]-,537940,537942,375.13259,11,20.0,CNC(=O)C(NC(=O)C1CC1c1ccc(C(F)(F)F)cc1)c1ccccc1,7 +neg,test,1042,NEG-C006657,CNC(=O)C1(C(=O)O)CCC1,[M-H]-,431475,431477,156.06662,7,60.0,CNC(=O)C1(C(=O)O)CCC1,7 +neg,test,1043,NEG-C006660,CNC(=O)C1(NC(=O)c2ccc3ccccc3c2O)CCCC1,[M-H]-,217329,217331,311.14012,13,20.0,CNC(=O)C1(NC(=O)c2c(O)c3ccccc3cc2)CCCC1,7 +neg,test,1044,NEG-C006663,CNC(=O)C1=C(C)Nc2nc3ccccc3n2C1c1ccccc1,[M-H]-,246848,246850,317.14078,10,20.0,CNC(=O)C1=C(C)Nc2nc3ccccc3n2C1c1ccccc1,4 +neg,test,1045,NEG-C006667,CNC(=O)C1CCCCN1C(=O)c1ccc(C)c(O)c1,[M-H]-,105797,105799,275.14012,4,60.0,CNC(=O)C1CCCCN1C(=O)c1cc(O)c(C)cc1,14 +neg,test,1046,NEG-C006670,CNC(=O)C1CCCN(C(=O)NC(C)c2ccc(Cl)c3ccccc23)C1,[M-H]-,291563,291565,372.14843,23,20.0,CNC(=O)C1CCCN(C(=O)NC(C)c2ccc(Cl)c3ccccc23)C1,4 +neg,test,1047,NEG-C006685,CNC(=O)CNC(=O)c1cc(-c2ccccn2)nc2ccccc12,[M-H]-,204578,204580,319.12005,22,20.0,CNC(=O)CNC(=O)c1cc(-c2ccccn2)nc2ccccc12,4 +neg,test,1048,NEG-C006687,CNC(=O)CNC(=O)c1cnc(-c2ccco2)s1,[M-H]-,11808,11810,264.04484,16,20.0,CNC(=O)CNC(=O)c1cnc(-c2ccco2)s1,4 +neg,test,1049,NEG-C006689,CNC(=O)COc1cc2cc(Nc3nc(N4CCC(C(=O)N(C)C)CC4)ncc3Cl)cc(OC)c2n(C)c1=O,[M-H]-,496081,496083,556.20807,70,20.0,CNC(=O)COc1cc2cc(Nc3nc(N4CCC(C(=O)N(C)C)CC4)ncc3Cl)cc(OC)c2n(C)c1=O,7 +neg,test,1050,NEG-C006696,CNC(=O)Cc1ccc(NC(=O)N2CCCC2C2CC2)cc1,[M-H]-,470239,470241,300.17175,3,30.0,CNC(=O)Cc1ccc(NC(=O)N2CCCC2C2CC2)cc1,0 +neg,test,1051,NEG-C006698,CNC(=O)Cc1ccc(NC(=O)c2cccnc2SC)cc1,[M-H]-,517386,517388,314.09687,39,20.0,CNC(=O)Cc1ccc(NC(=O)c2cccnc2SC)cc1,7 +neg,test,1052,NEG-C006706,CNC(=O)NC(=O)CSc1c2c(nc3ncnn13)CCCC2,[M-H]-,452019,452021,319.09827,4,30.0,CNC(=O)NC(=O)CSc1c2c(nc3ncnn13)CCCC2,9 +neg,test,1053,NEG-C006717,CNC(=O)NC1CN(C(=O)Cc2ccc3cn[nH]c3c2)C1,[M-H]-,69661,69663,286.13095,70,20.0,CNC(=O)NC1CN(C(=O)Cc2cc3c(cc2)cn[nH]3)C1,4 +neg,test,1054,NEG-C006718,CNC(=O)NCCC(=O)Nc1ccc(-n2ncc3ccccc32)cc1,[M-H]-,214923,214925,336.1466,11,20.0,CNC(=O)NCCC(=O)Nc1ccc(-n2ncc3ccccc32)cc1,7 +neg,test,1055,NEG-C006736,CNC(=O)c1cc(C(=O)c2ccc3nc(Nc4ccc(Cl)cc4)[nH]c3c2)ccn1,[M-H]-,303320,303322,404.09198,9,20.0,CNC(=O)c1nccc(C(=O)c2cc3c(cc2)nc(Nc2ccc(Cl)cc2)[nH]3)c1,5 +neg,test,1056,NEG-C006748,CNC(=O)c1cc(S(=O)(=O)N2CC(CO)C2)cn1C,[M-H]-,17979,17981,286.0867,5,60.0,CNC(=O)c1cc(S(=O)(=O)N2CC(CO)C2)cn1C,4 +neg,test,1057,NEG-C006749,CNC(=O)c1cc2c(Oc3ccc(Br)cc3)cncc2s1,[M-H]-,455872,455874,360.96519,4,20.0,CNC(=O)c1cc2c(cncc2Oc2ccc(Br)cc2)s1,1 +neg,test,1058,NEG-C006752,CNC(=O)c1cc2cc(NC(=O)Cc3c[nH]c4ccccc34)ccc2[nH]1,[M-H]-,278163,278165,345.1357,12,20.0,CNC(=O)c1cc2c(ccc(NC(=O)Cc3c[nH]c4ccccc34)c2)[nH]1,4 +neg,test,1059,NEG-C006755,CNC(=O)c1ccc(C)c(NC(=O)c2ccnn2C)c1,[M-H]-,510044,510046,271.12005,17,60.0,CNC(=O)c1cc(NC(=O)c2ccnn2C)c(C)cc1,7 +neg,test,1060,NEG-C006788,CNC(=O)c1n[nH]c2ccc(Br)cc12,[M-H]-,445016,445018,251.9778,10,30.0,CNC(=O)c1n[nH]c2c1cc(Br)cc2,7 +neg,test,1061,NEG-C006792,CNC(=S)N/N=C/c1cc(Br)c(OCc2ccncc2)c(OC)c1,[M-H]-,129312,129314,407.01828,16,20.0,CNC(=S)N/N=C/c1cc(OC)c(OCc2ccncc2)c(Br)c1,7 +neg,test,1062,NEG-C006798,CNCCCOc1cc(F)c(-c2c(Cl)nc3ncnn3c2N[C@@H](C)C(F)(F)F)c(F)c1,[M-H]-,208680,208682,463.1078,35,60.0,CNCCCOc1cc(F)c(-c2c(N[C@@H](C)C(F)(F)F)n3ncnc3nc2Cl)c(F)c1,12 +neg,test,1063,NEG-C006801,CNCc1c(C)cc(C(=O)Nc2cn[nH]c2C(=O)NC2CC2)cc1C,[M-H]-,229208,229210,340.1779,5,20.0,CNCc1c(C)cc(C(=O)Nc2c(C(=O)NC3CC3)[nH]nc2)cc1C,6 +neg,test,1064,NEG-C006803,CNCc1ccc(-c2[nH]c3cc(F)cc4c3c2CCNC4=O)cc1,[M-H]-,245513,245515,322.13611,25,20.0,CNCc1ccc(-c2c3CCNC(=O)c4c3c(cc(F)c4)[nH]2)cc1,28 +neg,test,1065,NEG-C006807,CNS(=O)(=O)C1CCN(C(=O)NC2COc3c(C)cccc3C2)CC1,[M-H]-,194749,194751,366.1493,19,20.0,CNS(=O)(=O)C1CCN(C(=O)NC2COc3c(C)cccc3C2)CC1,4 +neg,test,1066,NEG-C006808,CNS(=O)(=O)C1CCN(C(=O)Nc2cnn(C)c2C(F)F)C1,[M-H]-,17802,17804,336.09474,21,20.0,CNS(=O)(=O)C1CCN(C(=O)Nc2c(C(F)F)n(C)nc2)C1,7 +neg,test,1067,NEG-C006823,CNS(=O)(=O)c1cc(C(=O)N2CCc3c(Cl)cc(Cl)cc3C2)c(C)o1,[M-H]-,125373,125375,401.01351,9,60.0,CNS(=O)(=O)c1cc(C(=O)N2CCc3c(cc(Cl)cc3Cl)C2)c(C)o1,7 +neg,test,1068,NEG-C006825,CNS(=O)(=O)c1ccc(CNc2ccc3nnc(-c4ccccc4F)n3n2)cc1,[M-H]-,243569,243571,411.1045,16,20.0,CNS(=O)(=O)c1ccc(CNc2nn3c(-c4ccccc4F)nnc3cc2)cc1,7 +neg,test,1069,NEG-C006830,CNS(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2OC)ncc1Cl,[M-H]-,492989,492991,516.15901,18,20.0,CNS(=O)(=O)c1ccccc1Nc1nc(Nc2c(OC)cc(N3CCN(C)CC3)cc2)ncc1Cl,3 +neg,test,1070,NEG-C006833,CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)OC)C(c1ccccc1)c1ccccc1)C1CCCCC1,[M-H]-,413269,413271,575.32389,15,30.0,CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)OC)C(c1ccccc1)c1ccccc1)C1CCCCC1,4 +neg,test,1071,NEG-C006836,CN[C@H](CC(=O)O)C(=O)O,[M-H]-,427911,427913,146.04588,7,20.0,CN[C@H](CC(=O)O)C(=O)O,3 +neg,test,1072,NEG-C006837,CN[C@H]1C[C@@H](N)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H]3OC4(O[C@H]23)O[C@H]([C@@H](N)CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H]1O,[M-H]-,302312,302314,526.22536,3,30.0,CN[C@H]1C[C@@H](N)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H]3OC4(O[C@H]23)O[C@H]([C@@H](N)CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H]1O,0 +neg,test,1073,NEG-C006842,CNc1ccc(Cl)c(C(=O)NC2CCN(C(=O)c3ccncc3)CC2)c1,[M-H]-,254944,254946,371.12803,6,20.0,CNc1cc(C(=O)NC2CCN(C(=O)c3ccncc3)CC2)c(Cl)cc1,2 +neg,test,1074,NEG-C006845,CNc1cnc(C(=O)O)cn1,[M-H]-,430130,430132,152.04655,10,30.0,CNc1ncc(C(=O)O)nc1,4 +neg,test,1075,NEG-C006853,CNc1ncc(-c2nnnn2-c2ccc(F)cc2)c(C(F)(F)F)n1,[M-H]-,508725,508727,338.07828,12,60.0,CNc1ncc(-c2nnnn2-c2ccc(F)cc2)c(C(F)(F)F)n1,7 +neg,test,1076,NEG-C006865,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nc(C)c(CC(=O)O)s3)CS[C@H]12)c1csc(N)n1,[M-H]-,283704,283706,583.02035,49,15.0,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nc(C)c(CC(=O)O)s3)CS[C@H]12)c1csc(N)n1,7 +neg,test,1077,NEG-C006868,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1csc(N)n1,[M-H]-,507252,507254,382.02854,87,20.0,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1csc(N)n1,4 +neg,test,1078,NEG-C006876,COC(/C=C/c1c(O)cc2cc(C)oc(=O)c2c1O)C(=O)O,[M-H]-,88946,88948,305.06668,150,20.0,COC(/C=C/c1c(O)cc2cc(C)oc(=O)c2c1O)C(=O)O,4 +neg,test,1079,NEG-C006877,COC(=O)/C(=C1/OC(=O)C(c2ccccc2)=C1O)c1ccccc1,[M-H]-,532549,532551,321.07685,15,20.0,COC(=O)/C(=C1/OC(=O)C(c2ccccc2)=C1O)c1ccccc1,4 +neg,test,1080,NEG-C006881,COC(=O)/C=C/c1ccc(O)cc1,[M-H]-,866,868,177.05572,9,30.0,COC(=O)/C=C/c1ccc(O)cc1,4 +neg,test,1081,NEG-C006882,COC(=O)C(C#N)c1nc2ccccc2nc1N1CCCCC1,[M-H]-,172142,172144,309.1357,25,20.0,COC(=O)C(C#N)c1nc2ccccc2nc1N1CCCCC1,6 +neg,test,1082,NEG-C006883,COC(=O)C(C)(C)CCNC(=O)c1ccnc2nc[nH]c12,[M-H]-,72328,72330,289.13061,75,20.0,COC(=O)C(C)(C)CCNC(=O)c1c2[nH]cnc2ncc1,7 +neg,test,1083,NEG-C006884,COC(=O)C(C)(Cn1cnc2ccccc21)NC(=O)Cn1cccn1,[M-H]-,468642,468644,340.14151,11,60.0,COC(=O)C(C)(Cn1cnc2ccccc21)NC(=O)Cn1cccn1,7 +neg,test,1084,NEG-C006885,COC(=O)C(C)CNC(=O)C1CCCN1C(=O)c1cc(Cl)cc(Cl)c1,[M-H]-,468939,468941,385.07274,13,30.0,COC(=O)C(C)CNC(=O)C1CCCN1C(=O)c1cc(Cl)cc(Cl)c1,4 +neg,test,1085,NEG-C006887,COC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)c1ccc(C(C)(C)C)cc1,[M-H]-,372616,372618,417.27588,58,60.0,COC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)c1ccc(C(C)(C)C)cc1,4 +neg,test,1086,NEG-C006890,COC(=O)C(CC(C)C)NC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C)cc1,[M-H]-,494223,494225,409.21328,44,20.0,COC(=O)C(CC(C)C)NC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C)cc1,4 +neg,test,1087,NEG-C006894,COC(=O)C(CC(C)C)NC(=O)CCNC(=O)c1ccc(OC)c(OC)c1,[M-H]-,271376,271378,379.18746,5,15.0,COC(=O)C(CC(C)C)NC(=O)CCNC(=O)c1cc(OC)c(OC)cc1,4 +neg,test,1088,NEG-C006897,COC(=O)C(CC(C)C)NC(=O)CCNC(=O)c1cccc(OC)c1,[M-H]-,235017,235019,349.1769,14,15.0,COC(=O)C(CC(C)C)NC(=O)CCNC(=O)c1cc(OC)ccc1,4 +neg,test,1089,NEG-C006908,COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)COc1ccc(Br)cc1,[M-H]-,278994,278996,429.04554,47,20.0,COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)COc1ccc(Br)cc1,4 +neg,test,1090,NEG-C006910,COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)COc1ccc2c(C)cc(=O)oc2c1,[M-H]-,363803,363805,433.14051,31,20.0,COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)COc1cc2c(cc1)c(C)cc(=O)o2,4 +neg,test,1091,NEG-C006915,COC(=O)C(Cc1ccc(O)c(O)c1)OC(=O)C=Cc1ccc(O)c2c1C(C(=O)OC(Cc1ccc(O)c(O)c1)C(=O)OC)C(c1ccc(O)c(O)c1)O2,[M-H]-,417650,417652,745.17741,117,20.0,COC(=O)C(Cc1ccc(O)c(O)c1)OC(=O)C=Cc1ccc(O)c2c1C(C(=O)OC(Cc1ccc(O)c(O)c1)C(=O)OC)C(c1ccc(O)c(O)c1)O2,7 +neg,test,1092,NEG-C006930,COC(=O)C(Nc1ccccc1Cl)(c1cc(C)c(O)c(C)c1)C(F)(F)F,[M-H]-,528356,528358,386.07763,16,20.0,COC(=O)C(Nc1ccccc1Cl)(c1cc(C)c(O)c(C)c1)C(F)(F)F,4 +neg,test,1093,NEG-C006933,COC(=O)C(O)(c1c(C)[nH]n(-c2ccccc2)c1=O)C(F)(F)F,[M-H]-,59274,59276,329.07547,12,30.0,COC(=O)C(O)(c1c(C)[nH]n(-c2ccccc2)c1=O)C(F)(F)F,9 +neg,test,1094,NEG-C006934,COC(=O)C1(C)C(OC(C)=O)CC(OC(C)=O)C2(C)c3c(O)cc(C(C)C)cc3C(O)C(OC(C)=O)C12,[M-H]-,395978,395980,519.22357,4,20.0,COC(=O)C1(C)C(OC(C)=O)CC(OC(C)=O)C2(C)c3c(cc(C(C)C)cc3O)C(O)C(OC(C)=O)C12,7 +neg,test,1095,NEG-C006942,COC(=O)C1(Cc2ccc(O)cc2)OC(=O)C(OC)=C1c1ccc(O)cc1,[M-H]-,482013,482015,369.09798,10,20.0,COC(=O)C1(Cc2ccc(O)cc2)OC(=O)C(OC)=C1c1ccc(O)cc1,4 +neg,test,1096,NEG-C006944,COC(=O)C12C(=O)C(C)=C(O)C1(C)C(C)=CC1C3(CO)CCC(O)C(C)(C)C3CCC12C,[M-H]-,389632,389634,445.25956,42,60.0,COC(=O)C12C(=O)C(C)=C(O)C1(C)C(C)=CC1C3(CO)CCC(O)C(C)(C)C3CCC12C,4 +neg,test,1097,NEG-C006949,COC(=O)C1=C(C)NC(C)=C(C(=O)O)C1c1cccc(Cl)c1Cl,[M-H]-,122433,122435,354.03054,14,15.0,COC(=O)C1=C(C)NC(C)=C(C(=O)O)C1c1c(Cl)c(Cl)ccc1,12 +neg,test,1098,NEG-C006950,COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)(C)CN(C)CCC(c2ccccc2)c2ccccc2)C1c1cccc([N+](=O)[O-])c1,[M-H]-,415957,415959,610.29226,26,60.0,COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)(C)CN(C)CCC(c2ccccc2)c2ccccc2)C1c1cc([N+](=O)[O-])ccc1,15 +neg,test,1099,NEG-C006952,COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1,[M-H]-,386846,386848,478.19836,51,20.0,COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cc([N+](=O)[O-])ccc1,15 +neg,test,1100,NEG-C006959,COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1cnn(C)c1C,[M-H]-,267154,267156,342.18232,4,20.0,COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1cnn(C)c1C,7 +neg,test,1101,NEG-C006975,COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(COC(=O)/C=C/c3ccc(O)cc3)C(O)C(O)C12,[M-H]-,496301,496303,567.17193,21,30.0,COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(COC(=O)/C=C/c3ccc(O)cc3)C(O)C(O)C12,4 +neg,test,1102,NEG-C006978,COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C\COC(=O)/C=C/c2ccccc2)C1CC(=O)OCCc1ccc(O)cc1,[M-H]-,498887,498889,669.21888,22,30.0,COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C\COC(=O)/C=C/c2ccccc2)C1CC(=O)OCCc1ccc(O)cc1,7 +neg,test,1103,NEG-C006984,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C2C1C(=O)C[C@H]2C,[M-H]-,193765,193767,387.12967,7,20.0,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C2C1C(=O)C[C@H]2C,4 +neg,test,1104,NEG-C006985,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H](C(=O)O)CC[C@H]12,[M-H]-,193841,193843,403.12459,44,30.0,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H](C(=O)O)CC[C@H]12,4 +neg,test,1105,NEG-C006999,COC(=O)C1C2c3ccccc3O[C@]1(C)NC(=O)N2C(C)=O,[M-H]-,457400,457402,303.09865,9,20.0,COC(=O)C1C2c3ccccc3O[C@]1(C)NC(=O)N2C(C)=O,9 +neg,test,1106,NEG-C007017,COC(=O)CCCNC(=O)c1cnc(OC2CCOC2)c(Cl)c1,[M-H]-,102018,102020,341.09097,38,20.0,COC(=O)CCCNC(=O)c1cnc(OC2CCOC2)c(Cl)c1,4 +neg,test,1107,NEG-C007037,COC(=O)C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)CF,[M-H]-,344936,344938,466.1995,13,30.0,COC(=O)C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)CF,4 +neg,test,1108,NEG-C007041,COC(=O)N(CC(=O)O)Cc1cccc(OCc2nc(-c3ccc(Cl)cc3)oc2C)c1,[M-H]-,332398,332400,443.10154,47,20.0,COC(=O)N(CC(=O)O)Cc1cc(OCc2c(C)oc(-c3ccc(Cl)cc3)n2)ccc1,4 +neg,test,1109,NEG-C007043,COC(=O)N1CCC(CNC(=O)c2ccc3ncsc3c2)CC1,[M-H]-,138897,138899,332.10744,15,20.0,COC(=O)N1CCC(CNC(=O)c2ccc3ncsc3c2)CC1,4 +neg,test,1110,NEG-C007049,COC(=O)N1CCc2ccc(F)cc2C1C(=O)Nc1cccc(OC(F)F)c1,[M-H]-,478109,478111,393.10677,35,60.0,COC(=O)N1CCc2ccc(F)cc2C1C(=O)Nc1cccc(OC(F)F)c1,7 +neg,test,1111,NEG-C007050,COC(=O)N1CCc2ccc(NC(=O)NC3CCOCC3)cc2C1,[M-H]-,526200,526202,332.16158,23,20.0,COC(=O)N1CCc2ccc(NC(=O)NC3CCOCC3)cc2C1,7 +neg,test,1112,NEG-C007053,COC(=O)N=C(S)Nc1ccccc1NC(S)=NC(=O)OC,[M-H]-,27095,27097,341.03837,11,20.0,COC(=O)N=C(S)Nc1ccccc1NC(S)=NC(=O)OC,4 +neg,test,1113,NEG-C007060,COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)O[C@@H](c2ccccc2)n2c-3cc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc32)[nH]1)C(C)C,[M-H]-,424417,424419,880.41517,4,60.0,COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2cc3c(cc2)-c2cc4c(ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)c4)n2[C@H](c2ccccc2)O3)[nH]1)C(C)C,4 +neg,test,1114,NEG-C007061,COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C,[M-H]-,418255,418257,703.38247,5,20.0,COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C,13 +neg,test,1115,NEG-C007084,COC(=O)[C@@H](O)[C@H]1[C@@]2(C)CC3(O)[C@@H](C(=O)[C@H]2O)[C@]24O[C@]25CC(=O)O[C@@H](c2ccoc2)[C@]5(C)CCC4[C@]13C,[M-H]-,497008,497010,515.19227,67,20.0,COC(=O)[C@@H](O)[C@H]1[C@@]2(C)CC3(O)[C@@H](C(=O)[C@H]2O)[C@]24O[C@]25CC(=O)O[C@@H](c2cocc2)[C@]5(C)CCC4[C@]13C,4 +neg,test,1116,NEG-C007086,COC(=O)[C@@]1(C)C(=O)C=C[C@]2(C)c3c(O)cc(C(C)C)cc3[C@H](O)C(OC(C)=O)C12,[M-H]-,358434,358436,415.17623,14,20.0,COC(=O)[C@@]1(C)C(=O)C=C[C@]2(C)c3c(cc(C(C)C)cc3O)[C@H](O)C(OC(C)=O)C12,7 +neg,test,1117,NEG-C007090,COC(=O)[C@H](C)NC(=O)N1CCN(C(=O)CCc2c[nH]c3ccccc23)CC1,[M-H]-,297052,297054,385.18813,6,20.0,COC(=O)[C@H](C)NC(=O)N1CCN(C(=O)CCc2c[nH]c3ccccc23)CC1,4 +neg,test,1118,NEG-C007095,COC(=O)[C@H](CCSC)NC(=O)N1CCN(C(=O)c2c[nH]c3ccccc23)CC1,[M-H]-,297071,297073,417.1602,19,30.0,COC(=O)[C@H](CCSC)NC(=O)N1CCN(C(=O)c2c[nH]c3ccccc23)CC1,4 +neg,test,1119,NEG-C007098,COC(=O)[C@H](CCSC)NC(=O)c1cccc(-n2cnnn2)c1,[M-H]-,69838,69840,334.09793,42,60.0,COC(=O)[C@H](CCSC)NC(=O)c1cc(-n2cnnn2)ccc1,4 +neg,test,1120,NEG-C007102,COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)N1Cc2ccccc2C1=O,[M-H]-,386816,386818,446.20853,14,30.0,COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)N1Cc2ccccc2C1=O,4 +neg,test,1121,NEG-C007114,COC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccc(-n2cnnn2)c1,[M-H]-,207989,207991,350.12586,103,20.0,COC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(-n2cnnn2)ccc1,4 +neg,test,1122,NEG-C007124,COC(=O)[C@]12CCCC(C)(C)C1CCc1cc(C(C)C)c(O)c(O)c12,[M-H]-,326206,326208,345.20713,7,20.0,COC(=O)[C@]12CCCC(C)(C)C1CCc1cc(C(C)C)c(O)c(O)c12,7 +neg,test,1123,NEG-C007125,COC(=O)c1[nH]c(=O)c2ccccc2c1-c1ccc[nH]1,[M-H]-,84026,84028,267.07752,7,20.0,COC(=O)c1c(-c2ccc[nH]2)c2ccccc2c(=O)[nH]1,7 +neg,test,1124,NEG-C007129,COC(=O)c1[nH]ncc1NC(=O)c1ccc(F)c(Cl)c1,[M-H]-,34971,34973,296.02437,17,20.0,COC(=O)c1c(NC(=O)c2cc(Cl)c(F)cc2)cn[nH]1,2 +neg,test,1125,NEG-C007130,COC(=O)c1[nH]ncc1NC(=O)c1ccc2cc[nH]c2c1,[M-H]-,58214,58216,283.08366,15,20.0,COC(=O)c1c(NC(=O)c2ccc3cc[nH]c3c2)cn[nH]1,7 +neg,test,1126,NEG-C007134,COC(=O)c1c(C)cc(O)c(C)c1OC1C(=O)C(C)=C(O)C(O)C1(C)OC,[M-H]-,266414,266416,379.13984,27,20.0,COC(=O)c1c(OC2C(=O)C(C)=C(O)C(O)C2(C)OC)c(C)c(O)cc1C,7 +neg,test,1127,NEG-C007136,COC(=O)c1c(NC(=O)CCCC(=O)O)sc2c1CCCCC2,[M-H]-,520469,520471,338.10677,20,30.0,COC(=O)c1c(NC(=O)CCCC(=O)O)sc2c1CCCCC2,7 +neg,test,1128,NEG-C007139,COC(=O)c1c(NC(=O)Nc2ccccc2)sc2c1CCC2,[M-H]-,127344,127346,315.08089,15,60.0,COC(=O)c1c(NC(=O)Nc2ccccc2)sc2c1CCC2,7 +neg,test,1129,NEG-C007145,COC(=O)c1c(NC2CCCCC2)c2cccc(Cl)c2[nH]c1=O,[M-H]-,174056,174058,333.10114,6,20.0,COC(=O)c1c(NC2CCCCC2)c2c([nH]c1=O)c(Cl)ccc2,3 +neg,test,1130,NEG-C007146,COC(=O)c1c(NCCC(C)C)c2cccc(Cl)c2[nH]c1=O,[M-H]-,518620,518622,321.10114,6,30.0,COC(=O)c1c(NCCC(C)C)c2cccc(Cl)c2[nH]c1=O,4 +neg,test,1131,NEG-C007152,COC(=O)c1c(S(C)(=O)=O)[nH]c(-c2ccccc2)nc1=O,[M-H]-,38746,38748,307.03942,45,20.0,COC(=O)c1c(S(C)(=O)=O)[nH]c(-c2ccccc2)nc1=O,11 +neg,test,1132,NEG-C007153,COC(=O)c1c[nH]c(-c2ccc(F)cc2F)c1OC,[M-H]-,36736,36738,266.06342,10,60.0,COC(=O)c1c[nH]c(-c2ccc(F)cc2F)c1OC,3 +neg,test,1133,NEG-C007156,COC(=O)c1c[nH]c2ccc(Br)cc12,[M-H]-,503357,503359,251.96657,9,20.0,COC(=O)c1c[nH]c2ccc(Br)cc12,7 +neg,test,1134,NEG-C007159,COC(=O)c1cc(-c2c(C)noc2C)cc2[nH]c(C3CC3)nc12,[M-H]-,167692,167694,310.11971,36,60.0,COC(=O)c1cc(-c2c(C)noc2C)cc2[nH]c(C3CC3)nc12,15 +neg,test,1135,NEG-C007168,COC(=O)c1cc(O)c(O)c(O)c1,[M-H]-,438700,438702,183.0299,13,30.0,COC(=O)c1cc(O)c(O)c(O)c1,7 +neg,test,1136,NEG-C007180,COC(=O)c1cc(OC)c(OC)cc1NC(=O)NCCc1c[nH]c2ccc(OC)cc12,[M-H]-,339839,339841,426.16706,22,60.0,COC(=O)c1cc(OC)c(OC)cc1NC(=O)NCCc1c[nH]c2c1cc(OC)cc2,4 +neg,test,1137,NEG-C007186,COC(=O)c1cc(S(=O)(=O)N2CCCC2C(=O)Nc2cccc3c2CCCC3)cn1C,[M-H]-,342266,342268,444.15987,6,30.0,COC(=O)c1cc(S(=O)(=O)N2CCCC2C(=O)Nc2cccc3c2CCCC3)cn1C,4 +neg,test,1138,NEG-C007203,COC(=O)c1ccc(C(=O)NCc2cc(-c3ccoc3)cs2)cc1,[M-H]-,202691,202693,340.0649,17,20.0,COC(=O)c1ccc(C(=O)NCc2cc(-c3ccoc3)cs2)cc1,4 +neg,test,1139,NEG-C007212,COC(=O)c1ccc(CSc2nc(=O)c3ccccc3[nH]2)cc1,[M-H]-,159719,159721,325.06524,10,20.0,COC(=O)c1ccc(CSc2nc(=O)c3ccccc3[nH]2)cc1,4 +neg,test,1140,NEG-C007215,COC(=O)c1ccc(N2CCN(C(C)=O)CC2)c(NC(=O)c2ccc(-c3cccc(Cl)c3)o2)c1,[M-H]-,375332,375334,480.13317,5,60.0,COC(=O)c1cc(NC(=O)c2ccc(-c3cc(Cl)ccc3)o2)c(N2CCN(C(C)=O)CC2)cc1,4 +neg,test,1141,NEG-C007221,COC(=O)c1ccc(NC(=O)CCCCCN2C(=O)c3ccccc3C2=O)cc1,[M-H]-,334282,334284,393.1456,7,20.0,COC(=O)c1ccc(NC(=O)CCCCCN2C(=O)c3ccccc3C2=O)cc1,7 +neg,test,1142,NEG-C007233,COC(=O)c1ccc(O)c(NC(=O)COc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c1,[M-H]-,387020,387022,434.1973,8,20.0,COC(=O)c1cc(NC(=O)COc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c(O)cc1,4 +neg,test,1143,NEG-C007249,COC(=O)c1ccc2c(I)[nH]nc2c1,[M-H]-,444704,444706,300.94795,15,45.0,COC(=O)c1ccc2c(I)[nH]nc2c1,7 +neg,test,1144,NEG-C007253,COC(=O)c1ccc2nc(C3CCN(c4ncnc5[nH]cc(Cl)c45)CC3)[nH]c2c1,[M-H]-,279295,279297,409.11853,8,45.0,COC(=O)c1cc2c(cc1)nc(C1CCN(c3c4c(Cl)c[nH]c4ncn3)CC1)[nH]2,3 +neg,test,1145,NEG-C007254,COC(=O)c1ccc2nc(NC(=O)CCn3cnnn3)sc2c1,[M-H]-,38979,38981,331.06188,9,30.0,COC(=O)c1ccc2nc(NC(=O)CCn3cnnn3)sc2c1,7 +neg,test,1146,NEG-C007269,COC(=O)c1ccccc1NC(=O)C1C2C=CC(O2)C1C(=O)O,[M-H]-,462067,462069,316.08266,13,20.0,COC(=O)c1ccccc1NC(=O)C1C2C=CC(O2)C1C(=O)O,4 +neg,test,1147,NEG-C007280,COC(=O)c1cnc(C2CCNCC2)[nH]1,[M-H]-,4895,4897,208.10915,11,20.0,COC(=O)c1cnc(C2CCNCC2)[nH]1,4 +neg,test,1148,NEG-C007281,COC(=O)c1cnc(NC(=O)C(C)C2CC2)c(O)c1,[M-H]-,45576,45578,263.10373,3,20.0,COC(=O)c1cc(O)c(NC(=O)C(C)C2CC2)nc1,3 +neg,test,1149,NEG-C007294,COC(=O)c1nc(NC(=O)OC(C)(C)C)sc1Br,[M-H]-,446972,446974,334.97066,6,20.0,COC(=O)c1c(Br)sc(NC(=O)OC(C)(C)C)n1,3 +neg,test,1150,NEG-C007299,COC(=O)c1sc(N2C(=O)C(=O)C(=C(O)c3ccc(OC)c(C)c3)C2c2ccc(C)cc2)nc1C,[M-H]-,384198,384200,491.12823,40,45.0,COC(=O)c1sc(N2C(=O)C(=O)C(=C(O)c3ccc(OC)c(C)c3)C2c2ccc(C)cc2)nc1C,7 +neg,test,1151,NEG-C007308,COC(=O)c1sccc1S(=O)(=O)Nc1cc(F)ccc1F,[M-H]-,35024,35026,331.98683,41,20.0,COC(=O)c1sccc1S(=O)(=O)Nc1cc(F)ccc1F,7 +neg,test,1152,NEG-C007310,COC(C(=O)NCc1cc(C(F)(F)F)nn1C)c1cnn(C)c1,[M-H]-,45176,45178,330.11833,25,20.0,COC(C(=O)NCc1cc(C(F)(F)F)nn1C)c1cn(C)nc1,7 +neg,test,1153,NEG-C007319,COC(C)(C)c1nc(C)c(C(=O)O)s1,[M-H]-,442263,442265,214.05434,11,20.0,COC(C)(C)c1nc(C)c(C(=O)O)s1,4 +neg,test,1154,NEG-C007329,COC(C)CS(=O)(=O)Nc1ccc(C(=O)O)c(C)c1,[M-H]-,31031,31033,286.07547,47,20.0,COC(C)CS(=O)(=O)Nc1cc(C)c(C(=O)O)cc1,7 +neg,test,1155,NEG-C007330,COC(C)c1nc(C)c(C(=O)O)s1,[M-H]-,501580,501582,200.03869,6,15.0,COC(C)c1nc(C)c(C(=O)O)s1,7 +neg,test,1156,NEG-C007335,COC(CCC(=O)CCc1ccc(O)c(O)c1)Cc1ccc(O)c(O)c1,[M-H]-,294029,294031,359.15001,25,45.0,COC(CCC(=O)CCc1cc(O)c(O)cc1)Cc1cc(O)c(O)cc1,4 +neg,test,1157,NEG-C007337,COC(CCc1ccc(O)cc1)CC(=O)CCc1ccc(O)cc1,[M-H]-,293985,293987,327.16018,27,30.0,COC(CCc1ccc(O)cc1)CC(=O)CCc1ccc(O)cc1,7 +neg,test,1158,NEG-C007343,COC(CNC(=O)Nc1ccccc1C(F)(F)F)c1ccco1,[M-H]-,456935,456937,327.0962,17,20.0,COC(CNC(=O)Nc1ccccc1C(F)(F)F)c1ccco1,4 +neg,test,1159,NEG-C007345,COC(CNC(=O)Nc1ccccc1Cl)c1ccsc1,[M-H]-,62962,62964,309.047,5,60.0,COC(CNC(=O)Nc1ccccc1Cl)c1ccsc1,4 +neg,test,1160,NEG-C007350,COC(CNS(=O)(=O)Cc1cc(F)cc(F)c1)c1ccco1,[M-H]-,63386,63388,330.06171,12,20.0,COC(CNS(=O)(=O)Cc1cc(F)cc(F)c1)c1ccco1,4 +neg,test,1161,NEG-C007361,COC1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CCC(c2nc(C)cc(Nc3cc(C)[nH]n3)n2)CC1,[M-H]-,394569,394571,532.25902,16,45.0,COC1(C(=O)N[C@@H](C)c2cnc(-n3cc(F)cn3)cc2)CCC(c2nc(C)cc(Nc3n[nH]c(C)c3)n2)CC1,15 +neg,test,1162,NEG-C007365,COC1(C(=O)O)CCN(S(=O)(=O)Cc2c(C)cccc2C)C1,[M-H]-,109706,109708,326.10677,65,20.0,COC1(C(=O)O)CCN(S(=O)(=O)Cc2c(C)cccc2C)C1,7 +neg,test,1163,NEG-C007367,COC1(C(=O)O)CCN(S(=O)(=O)c2ccc(C(N)=O)cc2)CC1,[M-H]-,71939,71941,341.08128,13,20.0,COC1(C(=O)O)CCN(S(=O)(=O)c2ccc(C(N)=O)cc2)CC1,7 +neg,test,1164,NEG-C007373,COC1(CC(=O)Nc2cc(C(=O)O)[nH]n2)CCC1,[M-H]-,16530,16532,252.09898,34,60.0,COC1(CC(=O)Nc2n[nH]c(C(=O)O)c2)CCC1,4 +neg,test,1165,NEG-C007374,COC1(CC(C)C)NC(=O)C(O)(Cc2ccccc2)NC1=O,[M-H]-,148625,148627,305.15068,26,20.0,COC1(CC(C)C)NC(=O)C(O)(Cc2ccccc2)NC1=O,4 +neg,test,1166,NEG-C007375,COC1(CC(O)C(=O)O)C(=O)c2c(O)c3c(c4c(C)cc(O)c1c24)OC(C)C3(C)C,[M-H]-,338828,338830,415.13984,111,20.0,COC1(CC(O)C(=O)O)C(=O)c2c(O)c3c(OC(C)C3(C)C)c3c2c1c(O)cc3C,4 +neg,test,1167,NEG-C007386,COC1(CNc2cc(C)nc3onc(C)c23)CCOCC1,[M-H]-,108581,108583,290.15102,8,20.0,COC1(CNc2c3c(C)noc3nc(C)c2)CCOCC1,2 +neg,test,1168,NEG-C007392,COC1=C(O)c2c(O)c3c(c4c(C)cc(O)c(c24)C1=O)OC(C)C3(C)C,[M-H]-,283977,283979,355.11871,146,20.0,COC1=C(O)c2c(O)c3c(OC(C)C3(C)C)c3c2c(c(O)cc3C)C1=O,4 +neg,test,1169,NEG-C007398,COC1CC(NS(=O)(=O)c2cccc(S(N)(=O)=O)c2)C1(C)C,[M-H]-,51284,51286,347.07409,48,30.0,COC1CC(NS(=O)(=O)c2cccc(S(N)(=O)=O)c2)C1(C)C,7 +neg,test,1170,NEG-C007416,COCC(=O)N1CCc2cc(NC(=O)Cn3cc(Cl)cn3)ccc21,[M-H]-,517094,517096,347.09164,3,20.0,COCC(=O)N1CCc2c1ccc(NC(=O)Cn1cc(Cl)cn1)c2,4 +neg,test,1171,NEG-C007421,COCC(=O)Nc1ccc(-n2c(C)nc3ncccc3c2=O)cc1,[M-H]-,165137,165139,323.11496,8,60.0,COCC(=O)Nc1ccc(-n2c(C)nc3ncccc3c2=O)cc1,3 +neg,test,1172,NEG-C007423,COCC(=O)O[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2[C@@H]1C(C)C,[M-H]-,403961,403963,494.28244,4,30.0,COCC(=O)O[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2c(ccc(F)c2)[C@@H]1C(C)C,13 +neg,test,1173,NEG-C007426,COCC(C)(CC(=O)O)NC(=O)c1ccc(=O)n(C)c1,[M-H]-,452309,452311,281.1143,9,20.0,COCC(C)(CC(=O)O)NC(=O)c1cn(C)c(=O)cc1,7 +neg,test,1174,NEG-C007430,COCC(C)OC(=O)c1c(N)n(-c2cc(Cl)cc(Cl)c2)c2nc3ccccc3nc12,[M-H]-,304760,304762,443.06832,58,20.0,COCC(C)OC(=O)c1c(N)n(-c2cc(Cl)cc(Cl)c2)c2nc3ccccc3nc12,7 +neg,test,1175,NEG-C007434,COCC(NC(=O)c1cc2cccc(C)c2[nH]1)c1ccco1,[M-H]-,171477,171479,297.12447,15,15.0,COCC(NC(=O)c1cc2cccc(C)c2[nH]1)c1ccco1,4 +neg,test,1176,NEG-C007438,COCC1(C(=O)N2C[C@H](CS(N)(=O)=O)[C@@H](C)C2)CCC1,[M-H]-,53644,53646,303.1384,4,20.0,COCC1(C(=O)N2C[C@H](CS(N)(=O)=O)[C@@H](C)C2)CCC1,7 +neg,test,1177,NEG-C007441,COCC1(C(=O)O)CCN(C(=O)c2cc(-c3ccc(F)cc3)n[nH]2)CC1,[M-H]-,474257,474259,360.13651,17,20.0,COCC1(C(=O)O)CCN(C(=O)c2cc(-c3ccc(F)cc3)n[nH]2)CC1,7 +neg,test,1178,NEG-C007447,COCC1(CNC(=O)c2c[nH]c3ncccc23)CCNCC1,[M-H]-,148849,148851,301.167,10,20.0,COCC1(CNC(=O)c2c[nH]c3c2cccn3)CCNCC1,4 +neg,test,1179,NEG-C007455,COCC1OC(n2cnc3c(=O)nc[nH]c32)C(O)C1O,[M-H]-,448131,448133,281.08914,18,60.0,COCC1OC(n2cnc3c2[nH]cnc3=O)C(O)C1O,4 +neg,test,1180,NEG-C007457,COCCC(=O)Nc1ccc2[nH]nc(C(N)=O)c2c1,[M-H]-,27033,27035,261.09931,13,20.0,COCCC(=O)Nc1cc2c(cc1)[nH]nc2C(N)=O,4 +neg,test,1181,NEG-C007459,COCCC(C)(O)CNC(=O)CN1C(=O)c2ccccc2C1=O,[M-H]-,143066,143068,319.12995,10,30.0,COCCC(C)(O)CNC(=O)CN1C(=O)c2ccccc2C1=O,3 +neg,test,1182,NEG-C007480,COCCCn1c(C(=O)O)cc2c(=O)n3ccccc3nc21,[M-H]-,90874,90876,300.09898,11,15.0,COCCCn1c(C(=O)O)cc2c(=O)n3ccccc3nc21,7 +neg,test,1183,NEG-C007484,COCCN1C(=O)CCc2cc(NC(=O)C3CCCC3)ccc21,[M-H]-,230828,230830,315.17142,17,60.0,COCCN1C(=O)CCc2cc(NC(=O)C3CCCC3)ccc21,4 +neg,test,1184,NEG-C007486,COCCN1C(=O)CN(C2CCN(CC(=O)Nc3ccc(Cl)c(Cl)c3)CC2)C1=O,[M-H]-,263673,263675,441.11019,13,60.0,COCCN1C(=O)CN(C2CCN(CC(=O)Nc3ccc(Cl)c(Cl)c3)CC2)C1=O,4 +neg,test,1185,NEG-C007488,COCCN1CC(C(=O)Nc2ccc3[nH]ncc3c2)CC1=O,[M-H]-,100507,100509,301.13061,14,45.0,COCCN1CC(C(=O)Nc2cc3c(cc2)[nH]nc3)CC1=O,7 +neg,test,1186,NEG-C007493,COCCN1CCCC(NC(=O)c2cc3ccncc3s2)C1,[M-H]-,519882,519884,318.12817,6,20.0,COCCN1CCCC(NC(=O)c2cc3c(cncc3)s2)C1,3 +neg,test,1187,NEG-C007495,COCCN1CCN(Cc2ccc(-c3n[nH]c4c3C(=O)c3c(NC(=O)NN5CCOCC5)cccc3-4)cc2)CC1,[M-H]-,553479,553481,544.26778,20,60.0,COCCN1CCN(Cc2ccc(-c3n[nH]c4c3C(=O)c3c-4cccc3NC(=O)NN3CCOCC3)cc2)CC1,9 +neg,test,1188,NEG-C007497,COCCN1CN(C(=O)Nc2nnc(C(C)(C)C)s2)CC1=O,[M-H]-,52348,52350,326.12923,4,60.0,COCCN1CN(C(=O)Nc2nnc(C(C)(C)C)s2)CC1=O,7 +neg,test,1189,NEG-C007505,COCCNC(=O)Cc1csc(Nc2ccc(F)cc2)n1,[M-H]-,65990,65992,308.08745,15,60.0,COCCNC(=O)Cc1csc(Nc2ccc(F)cc2)n1,4 +neg,test,1190,NEG-C007508,COCCNC(=O)Nc1ccc2nc(-c3cccs3)c(-c3cccs3)nc2c1,[M-H]-,278304,278306,409.07984,14,60.0,COCCNC(=O)Nc1cc2c(cc1)nc(-c1cccs1)c(-c1cccs1)n2,7 +neg,test,1191,NEG-C007510,COCCNC(=O)c1ccc2c(=O)n(CC(C)C)c(SCC(=O)c3ccc(F)cc3)nc2c1,[M-H]-,493908,493910,470.15553,4,20.0,COCCNC(=O)c1cc2c(cc1)c(=O)n(CC(C)C)c(SCC(=O)c1ccc(F)cc1)n2,4 +neg,test,1192,NEG-C007518,COCCNS(=O)(=O)c1ccccc1C(=O)O,[M-H]-,4156,4158,258.04417,29,60.0,COCCNS(=O)(=O)c1ccccc1C(=O)O,4 +neg,test,1193,NEG-C007539,COCCOc1ccc(Cl)cc1S(=O)(=O)NC(=O)c1cnnn1C,[M-H]-,43001,43003,373.03789,16,60.0,COCCOc1c(S(=O)(=O)NC(=O)c2cnnn2C)cc(Cl)cc1,7 +neg,test,1194,NEG-C007543,COCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(C(=O)O)cc3)c2n1,[M-H]-,132071,132073,358.11569,10,20.0,COCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(C(=O)O)cc3)c2n1,4 +neg,test,1195,NEG-C007554,COCCn1c(N[C@@H](CO)c2ccc(OC)c(OC)c2)nc2c1c(=O)n(C)c(=O)n2C,[M-H]-,298304,298306,432.18886,22,30.0,COCCn1c(N[C@@H](CO)c2cc(OC)c(OC)cc2)nc2c1c(=O)n(C)c(=O)n2C,4 +neg,test,1196,NEG-C007555,COCCn1c(SC(C)C)nnc1-c1c[nH]c2ccccc12,[M-H]-,519751,519753,315.12851,48,60.0,COCCn1c(SC(C)C)nnc1-c1c[nH]c2ccccc12,7 +neg,test,1197,NEG-C007573,COCCn1nnc2c1CCN(S(=O)(=O)c1cc(C(=O)O)cs1)C2,[M-H]-,46172,46174,371.04894,16,30.0,COCCn1nnc2c1CCN(S(=O)(=O)c1cc(C(=O)O)cs1)C2,7 +neg,test,1198,NEG-C007574,COCO[C@H]([C@@H](C)C(=O)O)[C@@H]1CCCN1C(=O)OC(C)(C)C,[M-H]-,115128,115130,316.17656,32,20.0,COCO[C@H]([C@@H](C)C(=O)O)[C@@H]1CCCN1C(=O)OC(C)(C)C,7 +neg,test,1199,NEG-C007578,COC[C@H]1C[C@@H](c2ncc(-c3ccc4c(c3)COc3cc5c(ccc6[nH]c([C@@H]7CC[C@H](C)N7C(=O)[C@@H](NC(=O)OC)C(C)C)nc65)cc3-4)[nH]2)N(C(=O)[C@H](NC(=O)OC)c2ccccc2)C1,[M-H]-,424398,424400,881.39918,4,20.0,COC[C@H]1C[C@@H](c2ncc(-c3cc4c(cc3)-c3c(cc5c(c3)ccc3c5nc([C@@H]5CC[C@H](C)N5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)OC4)[nH]2)N(C(=O)[C@H](NC(=O)OC)c2ccccc2)C1,3 +neg,test,1200,NEG-C007580,COCc1c(-c2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)c(F)c2)c2c(N)ncnn2c1CN1CCOCC1,[M-H]-,391624,391626,590.19445,111,20.0,COCc1c(CN2CCOCC2)n2ncnc(N)c2c1-c1cc(F)c(NC(=O)Nc2c(F)ccc(C(F)(F)F)c2)cc1,4 +neg,test,1201,NEG-C007586,COCc1c(O)cc(C)cc1Oc1c(C)c2c(c(O)c1O)C(=O)OC2,[M-H]-,212162,212164,345.09798,41,60.0,COCc1c(O)cc(C)cc1Oc1c(O)c(O)c2C(=O)OCc2c1C,7 +neg,test,1202,NEG-C007589,COCc1cc(=O)n(CC(=O)Nc2ccc3c(c2)CCC3)c(-c2ccncc2)n1,[M-H]-,334572,334574,389.16192,65,20.0,COCc1cc(=O)n(CC(=O)Nc2cc3c(cc2)CCC3)c(-c2ccncc2)n1,4 +neg,test,1203,NEG-C007608,COCc1nc(NC(=O)CC(Cn2cccc2)c2ccc(Cl)cc2)n[nH]1,[M-H]-,216256,216258,372.12328,13,20.0,COCc1nc(NC(=O)CC(Cn2cccc2)c2ccc(Cl)cc2)n[nH]1,7 +neg,test,1204,NEG-C007609,COCc1nc(NC(=O)CC(c2ccccc2)n2cccc2)n[nH]1,[M-H]-,177331,177333,324.1466,6,20.0,COCc1nc(NC(=O)CC(c2ccccc2)n2cccc2)n[nH]1,7 +neg,test,1205,NEG-C007619,COCc1nnc(NC(=O)c2c(Cl)cccc2Cl)s1,[M-H]-,20402,20404,315.97198,12,20.0,COCc1nnc(NC(=O)c2c(Cl)cccc2Cl)s1,7 +neg,test,1206,NEG-C007628,CO[C@@H]1CC[C@H](OC[C@]2(COC(=O)c3ccc(C)[nH]3)[C@H](OC(C)=O)CC[C@@]3(C)[C@@H]4CC=C(C)[C@@H](C5=C(O)C(=O)OC5O)[C@]4(C)CC[C@@H]32)O[C@H]1C,[M-H]-,418284,418286,698.35459,8,20.0,CO[C@@H]1CC[C@H](OC[C@]2(COC(=O)c3ccc(C)[nH]3)[C@H](OC(C)=O)CC[C@@]3(C)[C@@H]4CC=C(C)[C@@H](C5=C(O)C(=O)OC5O)[C@]4(C)CC[C@@H]32)O[C@H]1C,7 +neg,test,1207,NEG-C007637,CO[C@@H]1[C@]2(O)C(=O)N3/C=C\C(C)(C)c4[nH]c5ccccc5c4/C=C\3C(=O)N2[C@]23[C@H](CO)C(C)(C)N2c2ccccc2[C@]13O,[M-H]-,412497,412499,581.24056,9,45.0,CO[C@@H]1[C@]2(O)C(=O)N3/C=C\C(C)(C)c4c(/C=C\3C(=O)N2[C@]23[C@H](CO)C(C)(C)N2c2ccccc2[C@]13O)c1ccccc1[nH]4,3 +neg,test,1208,NEG-C007642,CO[C@H]([C@@H](C)C(=O)O)[C@@H]1CCCN1C(=O)OC(C)(C)C,[M-H]-,455660,455662,286.166,15,30.0,CO[C@H]([C@@H](C)C(=O)O)[C@@H]1CCCN1C(=O)OC(C)(C)C,7 +neg,test,1209,NEG-C007647,CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,[M-H]-,421739,421741,821.39785,5,20.0,CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C2=O)c2c(O)c(/C=N/N4CCN(C)CC4)c(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c(O)c2c(O)c3C,15 +neg,test,1210,NEG-C007652,CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NCCN(C)C)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O,[M-H]-,411802,411804,615.33994,65,20.0,CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NCCN(C)C)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O,4 +neg,test,1211,NEG-C007658,CO[C@H]1C[C@H](O[C@@H]2/C(C)=C/C[C@@H]3C[C@@H](C[C@]4(CC[C@H](C)[C@@H](C5CCCCC5)O4)O3)OC(=O)[C@@H]3C=C(C)/C(=N/O)[C@H]4OC/C(=C\C=C\[C@@H]2C)[C@]43O)O[C@@H](C)[C@@H]1O,[M-H]-,421802,421804,768.43284,9,20.0,CO[C@H]1C[C@H](O[C@@H]2/C(C)=C/C[C@@H]3C[C@@H](C[C@]4(CC[C@H](C)[C@@H](C5CCCCC5)O4)O3)OC(=O)[C@@H]3C=C(C)/C(=N/O)[C@H]4OC/C(=C\C=C\[C@@H]2C)[C@]43O)O[C@@H](C)[C@@H]1O,3 +neg,test,1212,NEG-C007668,COc1c(-c2ccccc2)cc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccccc2)c1O,[M-H]-,376446,376448,467.13476,32,20.0,COc1c(O)c(-c2ccccc2)c(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1-c1ccccc1,4 +neg,test,1213,NEG-C007675,COc1c(C(=O)O)cc(Cl)cc1S(=O)(=O)NCCCF,[M-H]-,14032,14034,324.01142,59,20.0,COc1c(C(=O)O)cc(Cl)cc1S(=O)(=O)NCCCF,4 +neg,test,1214,NEG-C007682,COc1c(C(CC(C)C)OC(C)=O)ccc(Oc2c(O)cc(C)cc2/C=C/C(C)=O)c1C(=O)O,[M-H]-,387726,387728,469.18679,10,20.0,COc1c(C(CC(C)C)OC(C)=O)ccc(Oc2c(/C=C/C(C)=O)cc(C)cc2O)c1C(=O)O,4 +neg,test,1215,NEG-C007700,COc1c(C)cnc2c1c(=O)n(CC(=O)Nc1ccc(OC(F)(F)F)cc1)c(=O)n2C,[M-H]-,243256,243258,437.10783,16,20.0,COc1c(C)cnc2c1c(=O)n(CC(=O)Nc1ccc(OC(F)(F)F)cc1)c(=O)n2C,8 +neg,test,1216,NEG-C007726,COc1c(O)cc2c(=O)c3c(O)cc(O)c(CC=C(C)C)c3oc2c1CC=C(C)C,[M-H]-,367789,367791,409.16566,11,20.0,COc1c(O)cc2c(=O)c3c(O)cc(O)c(CC=C(C)C)c3oc2c1CC=C(C)C,7 +neg,test,1217,NEG-C007731,COc1c(O)cc2c(c1O)C(=O)O[C@H](C)[C@H]2O,[M-H]-,13851,13853,239.05611,40,30.0,COc1c(O)cc2c(c1O)C(=O)O[C@H](C)[C@H]2O,7 +neg,test,1218,NEG-C007736,COc1c(O)cc2c(c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2,[M-H]-,316705,316707,384.14526,5,30.0,COc1c(O)cc2CC[C@H](NC(C)=O)c3cc(=O)c(OC)ccc3-c2c1OC,4 +neg,test,1219,NEG-C007742,COc1c(O)cc2oc(-c3ccc(O)cc3)cc(=O)c2c1O,[M-H]-,461020,461022,299.05611,149,20.0,COc1c(O)c2c(cc1O)oc(-c1ccc(O)cc1)cc2=O,15 +neg,test,1220,NEG-C007766,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2c(c1O)C(=O)c1c(cc(C)c(O)c1OC)C2=O,[M-H]-,354175,354177,491.1195,44,45.0,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2c(c1O)C(=O)c1c(cc(C)c(O)c1OC)C2=O,7 +neg,test,1221,NEG-C007774,COc1c2c(c(C)c3c1C(=O)OC3)OC1(C)CC(O)C(C(C)(C)O)C(C)(CCC(=O)O)C1C2,[M-H]-,382086,382088,461.21809,44,60.0,COc1c2C(=O)OCc2c(C)c2c1CC1C(C)(CC(O)C(C(C)(C)O)C1(C)CCC(=O)O)O2,4 +neg,test,1222,NEG-C007775,COc1c2c(c(C)c3c1C(=O)OC3)O[C@@]1(C)CC(O)C(C(C)(C)O)[C@](C)(CCC(=O)O)[C@H]1C2,[M-H]-,382061,382063,461.21809,4,45.0,COc1c2C(=O)OCc2c(C)c2c1C[C@@H]1[C@@](C)(CCC(=O)O)C(C(C)(C)O)C(O)C[C@]1(C)O2,4 +neg,test,1223,NEG-C007776,COc1c2c(c(O)c3c(=O)c4c(OC)c(OS(=O)(=O)O)ccc4oc13)C1CCCC(C)(O2)O1,[M-H]-,309497,309499,479.06536,60,60.0,COc1c2oc3c(c(OC)c(OS(=O)(=O)O)cc3)c(=O)c2c(O)c2c1OC1(C)CCCC2O1,7 +neg,test,1224,NEG-C007779,COc1c2cc(c(O)c1OC)-c1cc(ccc1O)CCC(O)CCCC2,[M-H]-,543445,543447,357.17075,17,20.0,COc1c(OC)c(O)c2cc1CCCCC(O)CCc1cc-2c(O)cc1,4 +neg,test,1225,NEG-C007780,COc1c2cc(c(O)c1OC)CCCCC(O)CCc1ccc(O)c-2c1,[M-H]-,543443,543445,357.17075,5,30.0,COc1c2cc(CCCCC(O)CCc3cc-2c(O)cc3)c(O)c1OC,4 +neg,test,1226,NEG-C007783,COc1c[nH]c(C(=O)N[C@@H]2C[C@H]2C2CCCCC2)cc1=O,[M-H]-,148189,148191,289.15577,53,60.0,COc1c[nH]c(C(=O)N[C@@H]2C[C@H]2C2CCCCC2)cc1=O,7 +neg,test,1227,NEG-C007785,COc1cc(-c2c(C)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)/C=C/c2ccc(O)cc2)oc(=O)c1,[M-H]-,413930,413932,717.20362,115,20.0,COc1cc(-c2c(C)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)/C=C/c2ccc(O)cc2)oc(=O)c1,7 +neg,test,1228,NEG-C007794,COc1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)ccc1O,[M-H]-,460989,460991,299.05611,26,60.0,COc1c(O)ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)c1,4 +neg,test,1229,NEG-C007803,COc1cc(-c2coc3cc(O)c(OC)c(O)c3c2=O)cc(O)c1OC,[M-H]-,205413,205415,359.07724,4,30.0,COc1cc(-c2coc3c(c(O)c(OC)c(O)c3)c2=O)cc(O)c1OC,3 +neg,test,1230,NEG-C007806,COc1cc(-c2coc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c(O)c3c2=O)cc(O)c1OC,[M-H]-,367738,367740,521.13006,5,30.0,COc1cc(-c2coc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c(O)c3c2=O)cc(O)c1OC,4 +neg,test,1231,NEG-C007810,COc1cc(-c2nnc3sc(-c4cc(CC(C)C)[nH]n4)nn23)cc(OC)c1OC,[M-H]-,260755,260757,413.14013,4,30.0,COc1cc(-c2nnc3sc(-c4n[nH]c(CC(C)C)c4)nn23)cc(OC)c1OC,4 +neg,test,1232,NEG-C007823,COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)ccc1O,[M-H]-,497477,497479,623.16176,20,45.0,COc1c(O)ccc(-c2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(=O)c3c(O)cc(O)cc3o2)c1,10 +neg,test,1233,NEG-C007830,COc1cc(/C(C)=C/C(C)CC(=O)O)oc(=O)c1C,[M-H]-,72732,72734,265.10815,10,60.0,COc1c(C)c(=O)oc(/C(C)=C/C(C)CC(=O)O)c1,4 +neg,test,1234,NEG-C007851,COc1cc(/C=C/C(=O)OCC2OC(OC3(CO)OC(CO)C(O)C3O)C(O)C(O)C2O)ccc1O,[M-H]-,345458,345460,517.15628,23,60.0,COc1c(O)ccc(/C=C/C(=O)OCC2OC(OC3(CO)OC(CO)C(O)C3O)C(O)C(O)C2O)c1,4 +neg,test,1235,NEG-C007859,COc1cc(/C=C/C(=O)OCc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,[M-H]-,403671,403673,623.19814,15,20.0,COc1cc(/C=C/C(=O)OCc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,4 +neg,test,1236,NEG-C007877,COc1cc(/C=C/c2cc(O)cc(O)c2)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,[M-H]-,319268,319270,419.13476,14,60.0,COc1cc(/C=C/c2cc(O)cc(O)c2)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,3 +neg,test,1237,NEG-C007878,COc1cc(/C=C/c2cc(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)ccc1O,[M-H]-,319238,319240,419.13476,11,60.0,COc1c(O)ccc(/C=C/c2cc(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)c1,3 +neg,test,1238,NEG-C007885,COc1cc(/C=N/NC(=O)CSc2ccccc2C)ccc1C,[M-H]-,217171,217173,327.11727,10,20.0,COc1cc(/C=N/NC(=O)CSc2ccccc2C)ccc1C,6 +neg,test,1239,NEG-C007890,COc1cc(=O)[nH]cc1C(=O)N1CCCCCC1c1cccn1C,[M-H]-,228015,228017,328.16667,7,45.0,COc1cc(=O)[nH]cc1C(=O)N1CCCCCC1c1cccn1C,3 +neg,test,1240,NEG-C007892,COc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)NCCC(c1ccccc1)c1ccccc1,[M-H]-,551991,551993,456.17289,7,15.0,COc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)NCCC(c1ccccc1)c1ccccc1,4 +neg,test,1241,NEG-C007916,COc1cc(C(=O)NC(=S)N2CCCCC2)cc(OC)c1OC,[M-H]-,464015,464017,337.12275,8,20.0,COc1cc(C(=O)NC(=S)N2CCCCC2)cc(OC)c1OC,3 +neg,test,1242,NEG-C007928,COc1cc(C(=O)NCCO)ccc1O,[M-H]-,4016,4018,210.07718,11,20.0,COc1cc(C(=O)NCCO)ccc1O,4 +neg,test,1243,NEG-C007931,COc1cc(C(=O)NCc2nc(C)c(C(=O)O)s2)ccc1C,[M-H]-,93716,93718,319.0758,14,20.0,COc1c(C)ccc(C(=O)NCc2nc(C)c(C(=O)O)s2)c1,4 +neg,test,1244,NEG-C007934,COc1cc(C(=O)Nc2cc(C)c(O)cc2C(C)C)cc(OC)c1OC,[M-H]-,540096,540098,358.166,7,20.0,COc1cc(C(=O)Nc2c(C(C)C)cc(O)c(C)c2)cc(OC)c1OC,7 +neg,test,1245,NEG-C007938,COc1cc(C(=O)Nc2ccc(-c3nn4c(C)nnc4s3)cc2C)cc(OC)c1OC,[M-H]-,311768,311770,438.12415,15,45.0,COc1cc(C(=O)Nc2ccc(-c3nn4c(C)nnc4s3)cc2C)cc(OC)c1OC,7 +neg,test,1246,NEG-C007940,COc1cc(C(=O)Nc2ccc(Cl)c(-c3nc4ncccc4o3)c2)cc(OC)c1OC,[M-H]-,328969,328971,438.08622,32,45.0,COc1cc(C(=O)Nc2ccc(Cl)c(-c3nc4ncccc4o3)c2)cc(OC)c1OC,7 +neg,test,1247,NEG-C007944,COc1cc(C(=O)Nc2ccc3ccccc3c2)cc(OC)c1OC,[M-H]-,281009,281011,336.12413,74,60.0,COc1cc(C(=O)Nc2ccc3ccccc3c2)cc(OC)c1OC,7 +neg,test,1248,NEG-C007946,COc1cc(C(=O)Nc2cccc(OCC(=O)N(C)C)c2)cc(OC)c1C,[M-H]-,292681,292683,371.16125,36,45.0,COc1cc(C(=O)Nc2cc(OCC(=O)N(C)C)ccc2)cc(OC)c1C,7 +neg,test,1249,NEG-C007949,COc1cc(C(=O)Nc2nc(C)cs2)cc(OC)c1OC,[M-H]-,66768,66770,307.0758,10,45.0,COc1cc(C(=O)Nc2nc(C)cs2)cc(OC)c1OC,4 +neg,test,1250,NEG-C007951,COc1cc(C(=O)Nc2nnc(Cc3ccccc3)s2)cc(OC)c1OC,[M-H]-,249685,249687,384.10235,17,60.0,COc1cc(C(=O)Nc2nnc(Cc3ccccc3)s2)cc(OC)c1OC,7 +neg,test,1251,NEG-C007952,COc1cc(C(=O)Nc2onc3c2CCC3)cc(OC)c1OC,[M-H]-,517948,517950,317.1143,17,30.0,COc1cc(C(=O)Nc2onc3c2CCC3)cc(OC)c1OC,7 +neg,test,1252,NEG-C007953,COc1cc(C(=O)Nc2sc3c(c2C(N)=O)CCCCC3)cc(OC)c1OC,[M-H]-,292760,292762,403.13332,3,20.0,COc1cc(C(=O)Nc2sc3c(c2C(N)=O)CCCCC3)cc(OC)c1OC,6 +neg,test,1253,NEG-C007954,COc1cc(C(=O)O)c2ccccc2n1,[M-H]-,21096,21098,202.05097,29,20.0,COc1nc2ccccc2c(C(=O)O)c1,3 +neg,test,1254,NEG-C007970,COc1cc(C(=O)OC2(C(=O)O)CC3CCC(C2)N3C)cc(OC)c1OC,[M-H]-,268020,268022,378.15583,31,60.0,COc1cc(C(=O)OC2(C(=O)O)CC3CCC(C2)N3C)cc(OC)c1OC,4 +neg,test,1255,NEG-C007978,COc1cc(C(=O)OC[C@@]2(O)CO[C@@H](O[C@H]3[C@H](Oc4ccc(O)cc4)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@@H]2O)cc(OC)c1O,[M-H]-,388416,388418,583.16684,4,20.0,COc1cc(C(=O)OC[C@@]2(O)CO[C@@H](O[C@H]3[C@H](Oc4ccc(O)cc4)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@@H]2O)cc(OC)c1O,4 +neg,test,1256,NEG-C007984,COc1cc(C(=O)c2ccc(-c3csc(NC(=O)[C@@H](N)C(C)C)n3)cc2-n2cncn2)cc(OC)c1OC,[M-H]-,386484,386486,535.17691,11,20.0,COc1cc(C(=O)c2c(-n3cncn3)cc(-c3csc(NC(=O)[C@@H](N)C(C)C)n3)cc2)cc(OC)c1OC,9 +neg,test,1257,NEG-C007996,COc1cc(C(O)C2COC(c3ccc(OC4OC(CO)C(O)C(O)C4O)c(OC)c3)C2CO)ccc1O,[M-H]-,551607,551609,537.19775,32,20.0,COc1c(O)ccc(C(O)C2COC(c3cc(OC)c(OC4OC(CO)C(O)C(O)C4O)cc3)C2CO)c1,4 +neg,test,1258,NEG-C008000,COc1cc(C)c(C(=O)OC2C(C)OC(OC3CCC(C)C4C3C=C(C)C3C(C)=CCCC(C)=CC5(C)C=C(C(=O)O)C(C)CC56OC(=O)/C(=C(\O)C34C)C6=O)C(O)C2O)c(OC)c1,[M-H]-,424940,424942,887.42233,7,60.0,COc1cc(OC)c(C(=O)OC2C(C)OC(OC3CCC(C)C4C3C=C(C)C3C(C)=CCCC(C)=CC5(C)C=C(C(=O)O)C(C)CC56OC(=O)/C(=C(\O)C34C)C6=O)C(O)C2O)c(C)c1,3 +neg,test,1259,NEG-C008010,COc1cc(C)c(C)cc1S(=O)(=O)NCCC(O)c1ccco1,[M-H]-,520461,520463,338.10677,53,20.0,COc1cc(C)c(C)cc1S(=O)(=O)NCCC(O)c1ccco1,4 +neg,test,1260,NEG-C008016,COc1cc(C)c(S(=O)(=O)Nc2cn[nH]c2C)cc1C,[M-H]-,47076,47078,294.09179,30,60.0,COc1c(C)cc(S(=O)(=O)Nc2c(C)[nH]nc2)c(C)c1,4 +neg,test,1261,NEG-C008026,COc1cc(C2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CCC3)cc(Cl)c1O,[M-H]-,549256,549258,444.15832,15,20.0,COc1c(O)c(Cl)cc(C2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CCC3)c1,4 +neg,test,1262,NEG-C008027,COc1cc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2c2cc(C)on2)ccc1OCCC(C)C,[M-H]-,494973,494975,465.16672,12,20.0,COc1c(OCCC(C)C)ccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2c2noc(C)c2)c1,7 +neg,test,1263,NEG-C008031,COc1cc(C2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)cc3O2)ccc1O,[M-H]-,399946,399948,609.18249,69,20.0,COc1c(O)ccc(C2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)cc3O2)c1,3 +neg,test,1264,NEG-C008037,COc1cc(C2Oc3c(OC)cc(/C=C/C(=O)OC4CC(O)(C(=O)O)CC(O)C4O)cc3C2CO)ccc1O,[M-H]-,393303,393305,545.16645,71,60.0,COc1c(O)ccc(C2Oc3c(cc(/C=C/C(=O)OC4CC(O)(C(=O)O)CC(O)C4O)cc3OC)C2CO)c1,9 +neg,test,1265,NEG-C008038,COc1cc(C2Oc3c(OC)cc(/C=C/C(=O)OC[C@H]4O[C@@H](OC(C)(C)C(=O)O)[C@H](O)[C@@H](O)[C@@H]4O)cc3C2CO)ccc1O,[M-H]-,406522,406524,619.20323,49,60.0,COc1c(O)ccc(C2Oc3c(cc(/C=C/C(=O)OC[C@H]4O[C@@H](OC(C)(C)C(=O)O)[C@H](O)[C@@H](O)[C@@H]4O)cc3OC)C2CO)c1,4 +neg,test,1266,NEG-C008045,COc1cc(C2c3cc4c(c(O)c3CC3COC(=O)C32)OCO4)cc(OC)c1O,[M-H]-,309853,309855,399.10854,150,60.0,COc1cc(C2c3cc4c(OCO4)c(O)c3CC3COC(=O)C32)cc(OC)c1O,7 +neg,test,1267,NEG-C008046,COc1cc(C2c3cc4c(c(O)c3CC3COC(=O)C32)OCO4)cc(OC)c1OC,[M-H]-,335145,335147,413.12419,29,20.0,COc1cc(C2c3cc4c(OCO4)c(O)c3CC3COC(=O)C32)cc(OC)c1OC,4 +neg,test,1268,NEG-C008053,COc1cc(CC(CO)c2cc(CCCO)cc(OC)c2O)ccc1O,[M-H]-,297384,297386,361.16566,16,20.0,COc1cc(CC(CO)c2cc(CCCO)cc(OC)c2O)ccc1O,4 +neg,test,1269,NEG-C008054,COc1cc(CC(COC2OC(CO)C(O)C(O)C2O)c2cc(/C=C/CO)cc(OC)c2O)ccc1O,[M-H]-,388847,388849,521.20284,13,20.0,COc1c(O)ccc(CC(COC2OC(CO)C(O)C(O)C2O)c2c(O)c(OC)cc(/C=C/CO)c2)c1,4 +neg,test,1270,NEG-C008057,COc1cc(CC2COC(=O)C2(O)Cc2ccc(O)c(OC)c2)ccc1O,[M-H]-,288425,288427,373.12928,35,30.0,COc1c(O)ccc(CC2COC(=O)C2(O)Cc2cc(OC)c(O)cc2)c1,4 +neg,test,1271,NEG-C008060,COc1cc(CC2COC(c3ccc(OC4OC(CO)C(O)C(O)C4O)c(OC)c3)C2CO)ccc1O,[M-H]-,388835,388837,521.20284,6,20.0,COc1c(O)ccc(CC2COC(c3cc(OC)c(OC4OC(CO)C(O)C(O)C4O)cc3)C2CO)c1,6 +neg,test,1272,NEG-C008063,COc1cc(CCC(=O)CCCCc2ccc(O)c(O)c2)cc(O)c1O,[M-H]-,294044,294046,359.15001,36,45.0,COc1cc(CCC(=O)CCCCc2cc(O)c(O)cc2)cc(O)c1O,4 +neg,test,1273,NEG-C008065,COc1cc(CCC(=O)NCC(c2ccccc2)c2c[nH]c3ccccc23)on1,[M-H]-,492058,492060,388.16667,30,30.0,COc1noc(CCC(=O)NCC(c2ccccc2)c2c[nH]c3ccccc23)c1,4 +neg,test,1274,NEG-C008075,COc1cc(CNC(=O)c2cc(F)ccc2F)ccc1C(=O)O,[M-H]-,118940,118942,320.07399,42,20.0,COc1c(C(=O)O)ccc(CNC(=O)c2c(F)ccc(F)c2)c1,7 +neg,test,1275,NEG-C008081,COc1cc(CO)cc2c1C(=O)c1c(O)cc(O)cc1C2=O,[M-H]-,461029,461031,299.05611,44,20.0,COc1cc(CO)cc2c1C(=O)c1c(cc(O)cc1O)C2=O,4 +neg,test,1276,NEG-C008084,COc1cc(C[C@@H]2COC(=O)[C@@]2(O)Cc2ccc(O)c(OC)c2)ccc1O,[M-H]-,288436,288438,373.12928,65,20.0,COc1cc(C[C@@H]2COC(=O)[C@@]2(O)Cc2ccc(O)c(OC)c2)ccc1O,4 +neg,test,1277,NEG-C008087,COc1cc(C[C@H]2COC(=O)[C@]2(O)Cc2ccc(O)c(OC)c2)ccc1O,[M-H]-,288443,288445,373.12928,33,30.0,COc1cc(C[C@H]2COC(=O)[C@]2(O)Cc2ccc(O)c(OC)c2)ccc1O,7 +neg,test,1278,NEG-C008094,COc1cc(Cl)cc(C(=O)NCCc2nc(-c3ccccc3)n[nH]2)c1,[M-H]-,205830,205832,355.09673,13,20.0,COc1cc(Cl)cc(C(=O)NCCc2nc(-c3ccccc3)n[nH]2)c1,3 +neg,test,1279,NEG-C008107,COc1cc(F)ccc1-c1ncnc(Nc2cccc(CS(C)(=N)=O)c2)n1,[M-H]-,472696,472698,386.10925,19,60.0,COc1c(-c2nc(Nc3cccc(CS(C)(=N)=O)c3)ncn2)ccc(F)c1,4 +neg,test,1280,NEG-C008110,COc1cc(F)ccc1N1CCN(C(=O)c2ccc3[nH]c(=O)n(C)c3c2)CC1,[M-H]-,284611,284613,383.15249,22,60.0,COc1c(N2CCN(C(=O)c3cc4c(cc3)[nH]c(=O)n4C)CC2)ccc(F)c1,4 +neg,test,1281,NEG-C008111,COc1cc(N2CC(CNC(=O)c3ccccc3)OC2=O)cc(OC)c1OC,[M-H]-,287323,287325,385.14051,32,20.0,COc1cc(N2CC(CNC(=O)c3ccccc3)OC2=O)cc(OC)c1OC,4 +neg,test,1282,NEG-C008115,COc1cc(N2CCC(O)CC2)ccc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)c2[nH]cnc2n1,[M-H]-,387986,387988,536.20855,26,45.0,COc1c(Nc2nc(Nc3ccccc3S(=O)(=O)C(C)C)c3[nH]cnc3n2)ccc(N2CCC(O)CC2)c1,4 +neg,test,1283,NEG-C008120,COc1cc(N2CCOCC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2NS(C)(=O)=O)n1,[M-H]-,545526,545528,503.12738,38,60.0,COc1c(Nc2ncc(Cl)c(Nc3ccccc3NS(C)(=O)=O)n2)ccc(N2CCOCC2)c1,7 +neg,test,1284,NEG-C008121,COc1cc(N2CCOCC2)ccc1Nc1ncc(F)c(Nc2ccccc2NS(C)(=O)=O)n1,[M-H]-,339264,339266,487.15693,49,20.0,COc1c(Nc2ncc(F)c(Nc3ccccc3NS(C)(=O)=O)n2)ccc(N2CCOCC2)c1,4 +neg,test,1285,NEG-C008122,COc1cc(NC(=O)C2C3C=C[C@]4(CN(c5cc(C)on5)C(=O)C24)O3)cc(OC)c1OC,[M-H]-,336451,336453,440.14632,21,20.0,COc1cc(NC(=O)C2C3C=C[C@]4(CN(c5cc(C)on5)C(=O)C24)O3)cc(OC)c1OC,4 +neg,test,1286,NEG-C008123,COc1cc(NC(=O)C2CC=CC2)ccc1C(=O)O,[M-H]-,64920,64922,260.09283,11,20.0,COc1c(C(=O)O)ccc(NC(=O)C2CC=CC2)c1,7 +neg,test,1287,NEG-C008124,COc1cc(NC(=O)C2CCCCC2C(=O)O)c(OC)cc1Cl,[M-H]-,141516,141518,340.09572,17,60.0,COc1cc(NC(=O)C2CCCCC2C(=O)O)c(OC)cc1Cl,7 +neg,test,1288,NEG-C008134,COc1cc(NC(=O)CSCc2ccccc2)cc(OC)c1OC,[M-H]-,223076,223078,346.11185,6,20.0,COc1cc(NC(=O)CSCc2ccccc2)cc(OC)c1OC,4 +neg,test,1289,NEG-C008143,COc1cc(NC(=O)N2CCCC(CNC(C)=O)C2)c(OC)cc1Cl,[M-H]-,470802,470804,368.13826,13,20.0,COc1c(Cl)cc(OC)c(NC(=O)N2CCCC(CNC(C)=O)C2)c1,7 +neg,test,1290,NEG-C008153,COc1cc(NC(=O)Nc2ccc3c(c2)CCCN3C(=O)C2CC2)cc(OC)c1,[M-H]-,339732,339734,394.17723,31,20.0,COc1cc(OC)cc(NC(=O)Nc2cc3c(cc2)N(C(=O)C2CC2)CCC3)c1,4 +neg,test,1291,NEG-C008168,COc1cc(NC(=S)NCc2cccnc2)c(OC)cc1Cl,[M-H]-,457141,457143,336.0579,12,30.0,COc1cc(NC(=S)NCc2cccnc2)c(OC)cc1Cl,7 +neg,test,1292,NEG-C008173,COc1cc(NS(=O)(=O)c2cc(-c3cnn4c(C)cc(C)nc34)ccc2OC)cc(OC)c1,[M-H]-,353967,353969,467.13947,4,20.0,COc1cc(NS(=O)(=O)c2c(OC)ccc(-c3c4nc(C)cc(C)n4nc3)c2)cc(OC)c1,1 +neg,test,1293,NEG-C008178,COc1cc(NS(=O)(=O)c2ccc(N)cc2)ncn1,[M-H]-,13723,13725,279.05574,15,20.0,COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1,5 +neg,test,1294,NEG-C008186,COc1cc(Nc2ccnc3ccc(Br)cc23)cc(OC)c1OC,[M-H]-,528243,528245,387.03498,22,20.0,COc1cc(Nc2c3cc(Br)ccc3ncc2)cc(OC)c1OC,4 +neg,test,1295,NEG-C008191,COc1cc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2OC)=NC3)ccc1C(=O)O,[M-H]-,390589,390591,517.10843,84,20.0,COc1c(C(=O)O)ccc(Nc2ncc3CN=C(c4c(OC)cccc4F)c4c(ccc(Cl)c4)-c3n2)c1,7 +neg,test,1296,NEG-C008192,COc1cc(Nc2ncnc3ccccc23)cc(OC)c1OC,[M-H]-,167715,167717,310.11971,22,20.0,COc1cc(Nc2ncnc3ccccc23)cc(OC)c1OC,7 +neg,test,1297,NEG-C008209,COc1cc(O)c(CCC(=O)O)cc1C1OC(=O)C(C)(O)C1O,[M-H]-,101727,101729,325.09289,16,60.0,COc1c(C2OC(=O)C(C)(O)C2O)cc(CCC(=O)O)c(O)c1,4 +neg,test,1298,NEG-C008213,COc1cc(O)c(Oc2cc(C)cc(O)c2C(=O)O)c(CO)c1,[M-H]-,129241,129243,319.08233,150,20.0,COc1cc(CO)c(Oc2cc(C)cc(O)c2C(=O)O)c(O)c1,4 +neg,test,1299,NEG-C008214,COc1cc(O)c2c(=O)c(-c3c(O)cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc34)c(-c3ccc(O)cc3)oc2c1,[M-H]-,408118,408120,551.09837,7,20.0,COc1cc(O)c2c(=O)c(-c3c4oc(-c5ccc(O)cc5)cc(=O)c4c(O)cc3O)c(-c3ccc(O)cc3)oc2c1,4 +neg,test,1300,NEG-C008217,COc1cc(O)c2c(=O)c(OC)c(-c3ccc(O)cc3)oc2c1,[M-H]-,160571,160573,313.07176,49,60.0,COc1cc(O)c2c(=O)c(OC)c(-c3ccc(O)cc3)oc2c1,7 +neg,test,1301,NEG-C008220,COc1cc(O)c2c(=O)c(OC3OC(COC(=O)CC(C)(O)CC(=O)O)C(OC4OC(C)C(O)C(O)C4O)C(O)C3O)c(-c3ccc(O)cc3)oc2c1,[M-H]-,413965,413967,751.2091,21,60.0,COc1cc(O)c2c(=O)c(OC3OC(COC(=O)CC(C)(O)CC(=O)O)C(OC4OC(C)C(O)C(O)C4O)C(O)C3O)c(-c3ccc(O)cc3)oc2c1,7 +neg,test,1302,NEG-C008227,COc1cc(O)c2c(=O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c(-c3ccc(O)c(O)c3)oc2c1,[M-H]-,393890,393892,609.14611,21,60.0,COc1cc(O)c2c(=O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c(-c3cc(O)c(O)cc3)oc2c1,4 +neg,test,1303,NEG-C008238,COc1cc(O)c2c(=O)oc(C(O)C(O)CCl)cc2c1,[M-H]-,39677,39679,299.03279,40,60.0,COc1cc(O)c2c(=O)oc(C(O)C(O)CCl)cc2c1,4 +neg,test,1304,NEG-C008243,COc1cc(O)c2c(c1)C1(OC2=O)C(C)=CC(=O)C1O,[M-H]-,58498,58500,275.05611,37,20.0,COc1cc2c(C(=O)OC23C(C)=CC(=O)C3O)c(O)c1,4 +neg,test,1305,NEG-C008259,COc1cc(O)cc(C)c1C(=O)O[C@H]1[C@@H](O)[C@@H](n2ccc(=O)[nH]c2=O)O[C@@H]1CO,[M-H]-,218149,218151,407.1096,21,20.0,COc1c(C(=O)O[C@H]2[C@@H](O)[C@@H](n3ccc(=O)[nH]c3=O)O[C@@H]2CO)c(C)cc(O)c1,4 +neg,test,1306,NEG-C008262,COc1cc(O)cc(CCc2cccc(O)c2)c1,[M-H]-,94669,94671,243.10267,3,20.0,COc1cc(CCc2cc(O)ccc2)cc(O)c1,3 +neg,test,1307,NEG-C008268,COc1cc(O)cc(O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@H](O)[C@H]2O)c1OC,[M-H]-,481072,481074,463.14571,32,20.0,COc1c(OC)c(O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@H](O)[C@H]2O)cc(O)c1,4 +neg,test,1308,NEG-C008308,COc1cc(OC)cc(C(=O)NCCCS(=O)(=O)N2CCN(c3ccccc3)CC2)c1,[M-H]-,344485,344487,446.17552,6,30.0,COc1cc(OC)cc(C(=O)NCCCS(=O)(=O)N2CCN(c3ccccc3)CC2)c1,3 +neg,test,1309,NEG-C008310,COc1cc(OC)cc(C(=O)NCCn2ccc(C(F)(F)F)n2)c1,[M-H]-,92630,92632,342.1071,3,20.0,COc1cc(OC)cc(C(=O)NCCn2ccc(C(F)(F)F)n2)c1,6 +neg,test,1310,NEG-C008317,COc1cc(OC)cc(C(=O)Nc2ccc(N3CCCC3=O)c(OC)c2)c1,[M-H]-,483482,483484,369.1456,14,45.0,COc1cc(OC)cc(C(=O)Nc2ccc(N3CCCC3=O)c(OC)c2)c1,7 +neg,test,1311,NEG-C008319,COc1cc(OC)cc(C(=O)Nc2ccc3c(c2)OCO3)c1,[M-H]-,125297,125299,300.08775,22,45.0,COc1cc(OC)cc(C(=O)Nc2ccc3c(c2)OCO3)c1,4 +neg,test,1312,NEG-C008343,COc1cc(Oc2ccnc3cc(OC)c(OC)cc23)ccc1NC(=O)NC(C)c1nccs1,[M-H]-,365783,365785,479.13947,5,20.0,COc1c(NC(=O)NC(C)c2nccs2)ccc(Oc2c3cc(OC)c(OC)cc3ncc2)c1,4 +neg,test,1313,NEG-C008347,COc1cc(S(=O)(=O)Nc2cccc(C)n2)ccc1Cl,[M-H]-,39574,39576,311.02627,3,20.0,COc1cc(S(=O)(=O)Nc2cccc(C)n2)ccc1Cl,7 +neg,test,1314,NEG-C008353,COc1cc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)ccc1O,[M-H]-,122232,122234,301.07176,21,20.0,COc1cc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)ccc1O,7 +neg,test,1315,NEG-C008367,COc1cc([C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,[M-H]-,411288,411290,681.24001,7,20.0,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc([C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)c1,3 +neg,test,1316,NEG-C008376,COc1cc2[nH]c(CSCC(=O)N[C@H](C(=O)O)C(C)C)nc(=O)c2cc1OC,[M-H]-,228797,228799,408.12348,46,60.0,COc1c(OC)cc2c(=O)nc(CSCC(=O)N[C@H](C(=O)O)C(C)C)[nH]c2c1,4 +neg,test,1317,NEG-C008380,COc1cc2c(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@](O)(CO)[C@H]4O)c(O)cc3oc2cc1O,[M-H]-,495182,495184,567.13554,60,20.0,COc1cc2c(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@](O)(CO)[C@H]4O)c(O)cc3oc2cc1O,7 +neg,test,1318,NEG-C008392,COc1cc2c(O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3,[M-H]-,485597,485599,379.08233,49,30.0,COc1cc2c(O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3,7 +neg,test,1319,NEG-C008393,COc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)ccnc2cc1OCCCN1CCOCC1,[M-H]-,413727,413729,631.23736,30,60.0,COc1cc2c(Oc3c(F)cc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)ccnc2cc1OCCCN1CCOCC1,7 +neg,test,1320,NEG-C008398,COc1cc2c(c(O)c1OC/C=C(\C)CC/C=C(/C)CCC=C(C)C)CN(C(CCC(=O)O)C(=O)O)C2=O,[M-H]-,553595,553597,528.26029,150,20.0,COc1c(OC/C=C(\C)CC/C=C(/C)CCC=C(C)C)c(O)c2CN(C(CCC(=O)O)C(=O)O)C(=O)c2c1,7 +neg,test,1321,NEG-C008399,COc1cc2c(c(OC)c1CC=C(C)C)C[C@H](c1ccc(O)c(CC=C(C)C)c1O)CO2,[M-H]-,497046,497048,437.23335,7,45.0,COc1c(CC=C(C)C)c(OC)c2C[C@H](c3c(O)c(CC=C(C)C)c(O)cc3)COc2c1,0 +neg,test,1322,NEG-C008402,COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C(=O)O)C(C)C)c(=O)cc1[C@@H](NC(C)=O)CC2,[M-H]-,388134,388136,483.21368,3,20.0,COc1c(OC)c(OC)c2c(c1)CC[C@H](NC(C)=O)c1cc(=O)c(N[C@H](C(=O)O)C(C)C)ccc1-2,0 +neg,test,1323,NEG-C008417,COc1cc2c(cc1O)[C@H](c1ccc(O)c(O)c1)[C@@H](CO)[C@H](CO)C2,[M-H]-,260992,260994,345.13436,12,20.0,COc1c(O)cc2c(c1)C[C@@H](CO)[C@H](CO)[C@H]2c1cc(O)c(O)cc1,3 +neg,test,1324,NEG-C008418,COc1cc2c(cc1O)[C@H](c1ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c1)[C@@H](CO)[C@](O)(CO)C2,[M-H]-,551622,551624,537.19775,7,20.0,COc1c(O)cc2c(c1)C[C@@](O)(CO)[C@H](CO)[C@H]2c1cc(OC)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,2 +neg,test,1325,NEG-C008435,COc1cc2c(cc1OC)CN(C(C)c1ccc(C(=O)O)o1)CC2,[M-H]-,223133,223135,330.1347,19,60.0,COc1c(OC)cc2CN(C(C)c3ccc(C(=O)O)o3)CCc2c1,4 +neg,test,1326,NEG-C008450,COc1cc2nc(-c3cc(F)ccc3O)nc(N[C@@H]3CNC[C@H]3C(C)(C)O)c2cc1OC,[M-H]-,492749,492751,441.19436,62,20.0,COc1c(OC)cc2c(N[C@@H]3CNC[C@H]3C(C)(C)O)nc(-c3c(O)ccc(F)c3)nc2c1,4 +neg,test,1327,NEG-C008464,COc1cc2nccc(Oc3ccc(NC(=O)NC4CC4)c(Cl)c3)c2cc1C(N)=O,[M-H]-,306439,306441,425.10221,4,15.0,COc1cc2nccc(Oc3cc(Cl)c(NC(=O)NC4CC4)cc3)c2cc1C(N)=O,6 +neg,test,1328,NEG-C008467,COc1cc2nccc(Oc3ccc(NC(=O)c4cc5c(n(-c6ccccc6)c4=O)CCCC5=O)nc3)c2cc1OC,[M-H]-,410153,410155,561.17796,31,60.0,COc1cc2nccc(Oc3cnc(NC(=O)c4cc5c(CCCC5=O)n(-c5ccccc5)c4=O)cc3)c2cc1OC,4 +neg,test,1329,NEG-C008478,COc1cc2ncnc(Nc3ccc(Oc4ccccc4)cc3)c2cc1OC,[M-H]-,330498,330500,372.13537,9,20.0,COc1c(OC)cc2c(Nc3ccc(Oc4ccccc4)cc3)ncnc2c1,7 +neg,test,1330,NEG-C008488,COc1cc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c(O)c1OC,[M-H]-,160715,160717,329.06668,11,20.0,COc1c(OC)c(O)c2c(=O)cc(-c3cc(O)c(O)cc3)oc2c1,4 +neg,test,1331,NEG-C008498,COc1cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c(CC=C(C)C)c1OC,[M-H]-,550578,550580,423.18131,25,20.0,COc1cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c(CC=C(C)C)c1OC,4 +neg,test,1332,NEG-C008500,COc1cc2occc2c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1CCC(=O)O,[M-H]-,226519,226521,397.11402,17,60.0,COc1c(CCC(=O)O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccoc2c1,4 +neg,test,1333,NEG-C008502,COc1cc2sc(NC(=S)NC(=O)c3cc4ccccc4o3)nc2cc1Cl,[M-H]-,527095,527097,415.99358,9,20.0,COc1c(Cl)cc2nc(NC(=S)NC(=O)c3cc4ccccc4o3)sc2c1,7 +neg,test,1334,NEG-C008504,COc1cc[nH]c(=O)c1C(=O)Nc1cc(C2CC3CCC2C3)[nH]n1,[M-H]-,469220,469222,327.14627,49,20.0,COc1c(C(=O)Nc2n[nH]c(C3CC4CCC3C4)c2)c(=O)[nH]cc1,7 +neg,test,1335,NEG-C008505,COc1cc[nH]c(=O)c1C(=O)O,[M-H]-,433611,433613,168.03023,36,20.0,COc1c(C(=O)O)c(=O)[nH]cc1,4 +neg,test,1336,NEG-C008511,COc1ccc(-c2c(C)noc2NC(C)=O)cc1S(=O)(=O)NC(C)(C)C,[M-H]-,190619,190621,380.12857,61,20.0,COc1ccc(-c2c(C)noc2NC(C)=O)cc1S(=O)(=O)NC(C)(C)C,4 +neg,test,1337,NEG-C008515,COc1ccc(-c2cc(=O)c3c(O)c(O)c(O)cc3o2)cc1,[M-H]-,461059,461061,299.05611,23,30.0,COc1ccc(-c2cc(=O)c3c(cc(O)c(O)c3O)o2)cc1,7 +neg,test,1338,NEG-C008518,COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O)cc3o2)cc1OC,[M-H]-,205341,205343,343.08233,31,20.0,COc1c(OC)cc(-c2cc(=O)c3c(cc(O)c(OC)c3O)o2)cc1,9 +neg,test,1339,NEG-C008521,COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1,[M-H]-,547111,547113,475.12459,11,60.0,COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1,4 +neg,test,1340,NEG-C008524,COc1ccc(-c2cc(=O)c3c(O)cc(O)c(C4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)c3o2)cc1,[M-H]-,399323,399325,591.17193,24,30.0,COc1ccc(-c2cc(=O)c3c(O)cc(O)c(C4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)c3o2)cc1,4 +neg,test,1341,NEG-C008540,COc1ccc(-c2cc(CNC(=O)c3ccncc3)no2)cc1,[M-H]-,466106,466108,308.10406,13,20.0,COc1ccc(-c2cc(CNC(=O)c3ccncc3)no2)cc1,2 +neg,test,1342,NEG-C008541,COc1ccc(-c2cc(N3CCC(C(=O)Nc4cc(Cl)ccc4C#N)CC3)ncn2)cc1,[M-H]-,363466,363468,446.13893,131,20.0,COc1ccc(-c2cc(N3CCC(C(=O)Nc4c(C#N)ccc(Cl)c4)CC3)ncn2)cc1,7 +neg,test,1343,NEG-C008547,COc1ccc(-c2cc3nc4c(c(=O)n3[nH]2)CCN(C(=O)Nc2ccc(C)cc2C)C4)cc1,[M-H]-,376820,376822,442.18846,24,60.0,COc1ccc(-c2cc3nc4c(c(=O)n3[nH]2)CCN(C(=O)Nc2ccc(C)cc2C)C4)cc1,6 +neg,test,1344,NEG-C008548,COc1ccc(-c2cc3nc4c(c(=O)n3[nH]2)CCN(S(=O)(=O)c2cccs2)C4)cc1,[M-H]-,481970,481972,441.06967,12,45.0,COc1ccc(-c2cc3nc4c(CCN(S(=O)(=O)c5cccs5)C4)c(=O)n3[nH]2)cc1,3 +neg,test,1345,NEG-C008576,COc1ccc(-c2cncc(C(=O)O)c2)cc1,[M-H]-,37443,37445,228.06662,21,20.0,COc1ccc(-c2cc(C(=O)O)cnc2)cc1,4 +neg,test,1346,NEG-C008580,COc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1O,[M-H]-,461105,461107,299.05611,31,45.0,COc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1O,7 +neg,test,1347,NEG-C008583,COc1ccc(-c2coc3cc(O)ccc3c2=O)cc1O,[M-H]-,117947,117949,283.0612,118,20.0,COc1c(O)cc(-c2coc3c(ccc(O)c3)c2=O)cc1,7 +neg,test,1348,NEG-C008587,COc1ccc(-c2csc(N3C(=O)CNC3=S)n2)cc1,[M-H]-,37179,37181,304.02199,3,60.0,COc1ccc(-c2csc(N3C(=O)CNC3=S)n2)cc1,3 +neg,test,1349,NEG-C008614,COc1ccc(-c2ncnc(N3CCN(Cc4nc5ccccc5[nH]4)CC3)c2F)cc1,[M-H]-,352283,352285,417.18446,6,60.0,COc1ccc(-c2ncnc(N3CCN(Cc4nc5ccccc5[nH]4)CC3)c2F)cc1,3 +neg,test,1350,NEG-C008620,COc1ccc(-c2nnc(NC(=O)N3CC(O)C(C)(C)C3)s2)cc1,[M-H]-,143812,143814,347.11834,14,20.0,COc1ccc(-c2nnc(NC(=O)N3CC(O)C(C)(C)C3)s2)cc1,4 +neg,test,1351,NEG-C008621,COc1ccc(-c2nnc(SCC(=O)CSc3nnc(-c4ccc(OC)cc4)n3C)n2C)cc1,[M-H]-,354093,354095,495.12786,15,20.0,COc1ccc(-c2nnc(SCC(=O)CSc3nnc(-c4ccc(OC)cc4)n3C)n2C)cc1,0 +neg,test,1352,NEG-C008622,COc1ccc(-c2nnc(SCC(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)o2)cc1OC,[M-H]-,352865,352867,480.13471,41,20.0,COc1ccc(-c2nnc(SCC(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)o2)cc1OC,4 +neg,test,1353,NEG-C008626,COc1ccc(-c2oc3c(CC=C(C)C)c(O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1,[M-H]-,393249,393251,513.17662,150,20.0,COc1ccc(-c2c(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(=O)c3c(O)cc(O)c(CC=C(C)C)c3o2)cc1,4 +neg,test,1354,NEG-C008627,COc1ccc(-c2oc3c(CC=C(C)C)c(O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1,[M-H]-,498790,498792,659.23453,65,60.0,COc1ccc(-c2oc3c(CC=C(C)C)c(O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1,7 +neg,test,1355,NEG-C008646,COc1ccc(/C(=N\NS(=O)(=O)c2ccc(C)cc2)c2ccc(OCC(C)C)cc2)cc1,[M-H]-,378767,378769,451.1697,5,60.0,COc1ccc(/C(=N\NS(=O)(=O)c2ccc(C)cc2)c2ccc(OCC(C)C)cc2)cc1,4 +neg,test,1356,NEG-C008656,COc1ccc(/C=C/C(=O)O[C@H](C(=O)O)[C@](O)(Cc2ccc(O)c(O)c2)C(=O)O)cc1O,[M-H]-,486435,486437,447.09329,10,20.0,COc1c(O)cc(/C=C/C(=O)O[C@H](C(=O)O)[C@](O)(Cc2cc(O)c(O)cc2)C(=O)O)cc1,7 +neg,test,1357,NEG-C008661,COc1ccc(/C=C/c2cc(O)cc(O)c2)cc1O,[M-H]-,88701,88703,257.08193,28,20.0,COc1c(O)cc(/C=C/c2cc(O)cc(O)c2)cc1,4 +neg,test,1358,NEG-C008664,COc1ccc(/C=C\C(=O)O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1,[M-H]-,144642,144644,355.10346,13,20.0,COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(/C=C\C(=O)O)cc1,4 +neg,test,1359,NEG-C008666,COc1ccc(/C=N/NC(=O)CCC2C(=O)NN=C2C)c(OC)c1,[M-H]-,144145,144147,331.14118,18,30.0,COc1cc(OC)c(/C=N/NC(=O)CCC2C(=O)NN=C2C)cc1,7 +neg,test,1360,NEG-C008673,COc1ccc(/C=N/NC(=O)c2csc3c2CCCC3)cc1COc1ccccc1C(N)=O,[M-H]-,376741,376743,462.1493,6,60.0,COc1ccc(/C=N/NC(=O)c2csc3c2CCCC3)cc1COc1ccccc1C(N)=O,3 +neg,test,1361,NEG-C008676,COc1ccc(/C=N/NS(=O)(=O)c2ccc(Br)cc2)cc1CSCc1ccco1,[M-H]-,279021,279023,492.98969,9,60.0,COc1c(CSCc2ccco2)cc(/C=N/NS(=O)(=O)c2ccc(Br)cc2)cc1,4 +neg,test,1362,NEG-C008677,COc1ccc(Br)c(C(=O)N2CCC(n3cc(NC(C)=O)cn3)C2)c1,[M-H]-,468292,468294,405.05678,4,20.0,COc1ccc(Br)c(C(=O)N2CCC(n3cc(NC(C)=O)cn3)C2)c1,4 +neg,test,1363,NEG-C008682,COc1ccc(Br)c(C(=O)Nc2cccc(-c3nn[nH]n3)c2)c1,[M-H]-,83031,83033,372.01016,24,30.0,COc1cc(C(=O)Nc2cccc(-c3n[nH]nn3)c2)c(Br)cc1,4 +neg,test,1364,NEG-C008685,COc1ccc(C(=O)C(CCC(=O)O)c2ccc(OC)cc2)cc1,[M-H]-,254631,254633,327.1238,9,30.0,COc1ccc(C(=O)C(CCC(=O)O)c2ccc(OC)cc2)cc1,4 +neg,test,1365,NEG-C008686,COc1ccc(C(=O)C2CCN(CC(=O)N(Cc3nc4c(c(=O)[nH]3)COCC4)CC3CC3)CC2)cc1,[M-H]-,395362,395364,493.24564,9,60.0,COc1ccc(C(=O)C2CCN(CC(=O)N(Cc3nc4c(COCC4)c(=O)[nH]3)CC3CC3)CC2)cc1,4 +neg,test,1366,NEG-C008692,COc1ccc(C(=O)CSc2ncnc3nc[nH]c23)cc1,[M-H]-,509144,509146,299.06082,19,60.0,COc1ccc(C(=O)CSc2ncnc3nc[nH]c23)cc1,15 +neg,test,1367,NEG-C008695,COc1ccc(C(=O)N2CCN(c3nnc(C)s3)CC2)c(O)c1,[M-H]-,100840,100842,333.10269,60,20.0,COc1cc(O)c(C(=O)N2CCN(c3nnc(C)s3)CC2)cc1,4 +neg,test,1368,NEG-C008699,COc1ccc(C(=O)N2CCc3nc4cc[nH]n4c(=O)c3C2)c(OC)n1,[M-H]-,523381,523383,354.12078,8,20.0,COc1nc(OC)c(C(=O)N2CCc3c(C2)c(=O)n2[nH]ccc2n3)cc1,7 +neg,test,1369,NEG-C008701,COc1ccc(C(=O)NC(C)C(C)C(=O)O)c(F)c1,[M-H]-,45282,45284,268.09906,11,60.0,COc1cc(F)c(C(=O)NC(C)C(C)C(=O)O)cc1,4 +neg,test,1370,NEG-C008709,COc1ccc(C(=O)NC2CCCC(OC(=O)Nc3ccc(F)cc3)C2)c(OC)c1,[M-H]-,339138,339140,415.16747,6,20.0,COc1ccc(C(=O)NC2CCCC(OC(=O)Nc3ccc(F)cc3)C2)c(OC)c1,7 +neg,test,1371,NEG-C008711,COc1ccc(C(=O)NCC(=O)Nc2cc(C)cc(C)c2)cc1OC,[M-H]-,259246,259248,341.15068,5,60.0,COc1c(OC)cc(C(=O)NCC(=O)Nc2cc(C)cc(C)c2)cc1,7 +neg,test,1372,NEG-C008727,COc1ccc(C(=O)NCc2cncc(-c3cnn(C)c3)c2)cc1,[M-H]-,473054,473056,321.1357,12,20.0,COc1ccc(C(=O)NCc2cncc(-c3cnn(C)c3)c2)cc1,3 +neg,test,1373,NEG-C008748,COc1ccc(C(=O)O)cc1NS(=O)(=O)c1cncc(F)c1,[M-H]-,37036,37038,325.02999,50,60.0,COc1c(NS(=O)(=O)c2cncc(F)c2)cc(C(=O)O)cc1,7 +neg,test,1374,NEG-C008749,COc1ccc(C(=O)O)cc1Oc1cc(C=O)ccc1O,[M-H]-,84784,84786,287.05611,28,30.0,COc1c(Oc2c(O)ccc(C=O)c2)cc(C(=O)O)cc1,4 +neg,test,1375,NEG-C008766,COc1ccc(C(C)Nc2ncnc3sccc23)cc1,[M-H]-,90985,90987,284.08631,3,20.0,COc1ccc(C(C)Nc2c3ccsc3ncn2)cc1,4 +neg,test,1376,NEG-C008767,COc1ccc(C(CC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)NC(=O)C(F)(F)F)cc1,[M-H]-,352057,352059,475.15986,12,30.0,COc1ccc(C(CC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)NC(=O)C(F)(F)F)cc1,4 +neg,test,1377,NEG-C008770,COc1ccc(C(CNC(=O)C(C)C)c2c[nH]c3ccccc23)cc1,[M-H]-,317462,317464,335.1765,8,20.0,COc1ccc(C(CNC(=O)C(C)C)c2c[nH]c3ccccc23)cc1,4 +neg,test,1378,NEG-C008771,COc1ccc(C(CNC(=O)CCC2NC(=O)c3ccccc3NC2=O)c2c[nH]c3ccccc23)cc1,[M-H]-,402243,402245,495.20378,46,30.0,COc1ccc(C(CNC(=O)CCC2NC(=O)c3ccccc3NC2=O)c2c[nH]c3ccccc23)cc1,7 +neg,test,1379,NEG-C008782,COc1ccc(C(CNC(=O)c2ccccc2OC)c2c[nH]c3ccccc23)cc1,[M-H]-,375605,375607,399.17142,11,45.0,COc1ccc(C(CNC(=O)c2ccccc2OC)c2c[nH]c3ccccc23)cc1,4 +neg,test,1380,NEG-C008809,COc1ccc(C)cc1NS(=O)(=O)CCOc1ccccc1,[M-H]-,140941,140943,320.0962,3,20.0,COc1ccc(C)cc1NS(=O)(=O)CCOc1ccccc1,0 +neg,test,1381,NEG-C008817,COc1ccc(C2(CNC(=O)CCC(=O)O)CCOCC2)cc1,[M-H]-,470791,470793,320.15035,4,20.0,COc1ccc(C2(CNC(=O)CCC(=O)O)CCOCC2)cc1,7 +neg,test,1382,NEG-C008819,COc1ccc(C2(CNC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)Nc3ccc([N+](=O)[O-])cc3)CCCCC2)cc1,[M-H]-,410568,410570,568.25654,10,20.0,COc1ccc(C2(CNC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)Nc3ccc([N+](=O)[O-])cc3)CCCCC2)cc1,4 +neg,test,1383,NEG-C008820,COc1ccc(C2(CNC(=O)c3ccc(NC(=O)c4ccco4)cc3)CCOCC2)cc1,[M-H]-,377275,377277,433.1769,5,20.0,COc1ccc(C2(CNC(=O)c3ccc(NC(=O)c4ccco4)cc3)CCOCC2)cc1,4 +neg,test,1384,NEG-C008825,COc1ccc(C2=NN(C(=O)C3CC3C(=O)O)C(c3ccco3)C2)cc1,[M-H]-,246706,246708,353.1143,13,15.0,COc1ccc(C2=NN(C(=O)C3CC3C(=O)O)C(c3ccco3)C2)cc1,4 +neg,test,1385,NEG-C008828,COc1ccc(C2C(C#N)=C(N)OC3=C2C(=O)CC(c2cccc4ccccc24)C3)cc1,[M-H]-,390852,390854,421.15577,5,15.0,COc1ccc(C2C(C#N)=C(N)OC3=C2C(=O)CC(c2cccc4ccccc24)C3)cc1,3 +neg,test,1386,NEG-C008835,COc1ccc(C2C(C(=O)O)C(C(=O)O)C2c2ccc(OC)cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1,[M-H]-,411092,411094,711.21419,45,20.0,COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(C2C(C(=O)O)C(C(=O)O)C2c2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(OC)cc2)cc1,4 +neg,test,1387,NEG-C008838,COc1ccc(C2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1O,[M-H]-,553051,553053,476.20786,15,60.0,COc1ccc(C2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1O,7 +neg,test,1388,NEG-C008842,COc1ccc(C2CC(=O)C=C(Nc3ccc(Cl)cc3)C2)cc1,[M-H]-,245043,245045,326.09533,11,20.0,COc1ccc(C2CC(=O)C=C(Nc3ccc(Cl)cc3)C2)cc1,7 +neg,test,1389,NEG-C008849,COc1ccc(C2CCCN2C(=O)CCc2nc(=O)c3ccccc3[nH]2)cc1OC,[M-H]-,354941,354943,406.17723,4,20.0,COc1c(OC)cc(C2CCCN2C(=O)CCc2nc(=O)c3ccccc3[nH]2)cc1,4 +neg,test,1390,NEG-C008853,COc1ccc(C2COc3cc(O)ccc3C2)c(O)c1,[M-H]-,129022,129024,271.09758,11,20.0,COc1cc(O)c(C2COc3c(ccc(O)c3)C2)cc1,4 +neg,test,1391,NEG-C008863,COc1ccc(C2c3sc(=O)[nH]c3SC3C(=O)N(c4ccc(C)cc4)C(=O)C32)cc1,[M-H]-,329404,329406,437.06352,31,60.0,COc1ccc(C2c3c([nH]c(=O)s3)SC3C(=O)N(c4ccc(C)cc4)C(=O)C32)cc1,7 +neg,test,1392,NEG-C008868,COc1ccc(CC(=O)NCC2(O)CCOCC2)cc1OC,[M-H]-,152105,152107,308.15035,3,60.0,COc1ccc(CC(=O)NCC2(O)CCOCC2)cc1OC,4 +neg,test,1393,NEG-C008872,COc1ccc(CC(=O)NNC(=O)Cc2ccc(OC)cc2)cc1,[M-H]-,217885,217887,327.13503,25,20.0,COc1ccc(CC(=O)NNC(=O)Cc2ccc(OC)cc2)cc1,4 +neg,test,1394,NEG-C008877,COc1ccc(CC(=O)Nc2ccc(-c3nc(Cn4nc(C)cc4C)c(C)o3)cc2)cc1,[M-H]-,377392,377394,429.19322,4,20.0,COc1ccc(CC(=O)Nc2ccc(-c3nc(Cn4nc(C)cc4C)c(C)o3)cc2)cc1,1 +neg,test,1395,NEG-C008886,COc1ccc(CC(C)(C)NC[C@H](O)c2cc(O)cc3c2OCC(=O)N3)cc1,[M-H]-,488295,488297,385.1769,59,60.0,COc1ccc(CC(C)(C)NC[C@H](O)c2c3OCC(=O)Nc3cc(O)c2)cc1,15 +neg,test,1396,NEG-C008888,COc1ccc(CC(C)(O)CNc2nc3ccccc3o2)cc1,[M-H]-,217413,217415,311.14012,12,60.0,COc1ccc(CC(C)(O)CNc2nc3ccccc3o2)cc1,4 +neg,test,1397,NEG-C008890,COc1ccc(CC(C)CNC(=O)N2CCn3cnnc3C2)cc1OC,[M-H]-,233989,233991,358.18846,5,20.0,COc1c(OC)cc(CC(C)CNC(=O)N2CCn3cnnc3C2)cc1,4 +neg,test,1398,NEG-C008892,COc1ccc(CC(NC(C)=O)C(=O)O)cc1,[M-H]-,450344,450346,236.09283,17,30.0,COc1ccc(CC(NC(C)=O)C(=O)O)cc1,4 +neg,test,1399,NEG-C008894,COc1ccc(CCC(=O)N/N=C/c2c[nH]c3ccccc23)cc1,[M-H]-,249214,249216,320.14045,54,20.0,COc1ccc(CCC(=O)N/N=C/c2c[nH]c3ccccc23)cc1,7 +neg,test,1400,NEG-C008898,COc1ccc(CCC(=O)Nc2cc3c(cc2C)N(C)S(=O)(=O)N3C)cc1,[M-H]-,262479,262481,388.13365,15,20.0,COc1ccc(CCC(=O)Nc2cc3c(cc2C)N(C)S(=O)(=O)N3C)cc1,5 +neg,test,1401,NEG-C008922,COc1ccc(CCNc2cc(=O)oc3ccccc23)cc1OC,[M-H]-,250893,250895,324.12413,40,20.0,COc1ccc(CCNc2cc(=O)oc3ccccc23)cc1OC,7 +neg,test,1402,NEG-C008929,COc1ccc(CCS(=O)(=O)NCC(c2ccsc2)n2nc(C)cc2C)cc1,[M-H]-,295156,295158,418.12646,40,20.0,COc1ccc(CCS(=O)(=O)NCC(c2ccsc2)n2nc(C)cc2C)cc1,4 +neg,test,1403,NEG-C008933,COc1ccc(CCS(=O)(=O)Nc2ccc3c(c2)N(C(=O)c2ccccc2)CCC3)cc1,[M-H]-,377243,377245,449.15405,107,30.0,COc1ccc(CCS(=O)(=O)Nc2ccc3c(c2)N(C(=O)c2ccccc2)CCC3)cc1,4 +neg,test,1404,NEG-C008937,COc1ccc(CCn2c(=O)c3ncccc3n(CC(=O)Nc3ccc(F)cc3)c2=O)cc1OC,[M-H]-,494807,494809,477.15797,12,20.0,COc1ccc(CCn2c(=O)c3ncccc3n(CC(=O)Nc3ccc(F)cc3)c2=O)cc1OC,7 +neg,test,1405,NEG-C008938,COc1ccc(CCn2c(C)c3c(=O)n(-c4nc5ccccc5s4)[nH]c3cc2=O)cc1,[M-H]-,349385,349387,431.11834,23,60.0,COc1ccc(CCn2c(C)c3c(=O)n(-c4nc5ccccc5s4)[nH]c3cc2=O)cc1,4 +neg,test,1406,NEG-C008940,COc1ccc(CN(C)C(=O)c2ccc(C(=O)O)s2)c(OC)c1,[M-H]-,132978,132980,334.07547,19,15.0,COc1cc(OC)c(CN(C)C(=O)c2ccc(C(=O)O)s2)cc1,4 +neg,test,1407,NEG-C008952,COc1ccc(CNC(=O)N2CC3(C2)C(C(N)=O)CCS3(=O)=O)cc1,[M-H]-,146034,146036,366.11292,7,20.0,COc1ccc(CNC(=O)N2CC3(C2)C(C(N)=O)CCS3(=O)=O)cc1,0 +neg,test,1408,NEG-C008956,COc1ccc(CNC(=O)NCC2(O)CCCC2)cc1OC,[M-H]-,152580,152582,307.16633,5,20.0,COc1ccc(CNC(=O)NCC2(O)CCCC2)cc1OC,3 +neg,test,1409,NEG-C008960,COc1ccc(CNC(=O)c2cc(-c3cncc(C)c3)ncc2-c2nccs2)nc1OC,[M-H]-,350201,350203,446.12923,6,20.0,COc1c(OC)nc(CNC(=O)c2cc(-c3cncc(C)c3)ncc2-c2nccs2)cc1,3 +neg,test,1410,NEG-C008968,COc1ccc(CNc2ncnc3c(C(=O)O)csc23)c(OC)c1,[M-H]-,124461,124463,344.07105,43,60.0,COc1ccc(CNc2ncnc3c(C(=O)O)csc23)c(OC)c1,7 +neg,test,1411,NEG-C008981,COc1ccc(Cl)cc1-c1cc(=O)[nH]c(=S)n1CC(N)=O,[M-H]-,507062,507064,324.02151,6,15.0,COc1c(-c2cc(=O)[nH]c(=S)n2CC(N)=O)cc(Cl)cc1,3 +neg,test,1412,NEG-C008983,COc1ccc(Cl)cc1-c1n[nH]c(=S)n1-c1ccccc1,[M-H]-,83319,83321,316.03168,6,20.0,COc1ccc(Cl)cc1-c1n[nH]c(=S)n1-c1ccccc1,4 +neg,test,1413,NEG-C008988,COc1ccc(Cl)cc1C(=O)Nc1nnc(-c2ccnn2C(C)C)o1,[M-H]-,125875,125877,360.08689,10,30.0,COc1c(C(=O)Nc2nnc(-c3ccnn3C(C)C)o2)cc(Cl)cc1,7 +neg,test,1414,NEG-C008997,COc1ccc(Cl)cc1NC(=O)CSc1ccnc2c1c(=O)n(C)c(=O)n2C,[M-H]-,205957,205959,419.05863,4,20.0,COc1ccc(Cl)cc1NC(=O)CSc1ccnc2c1c(=O)n(C)c(=O)n2C,4 +neg,test,1415,NEG-C009007,COc1ccc(Cl)cc1NS(=O)(=O)c1cc(-c2[nH]ncc2C(=O)N(C)C)oc1C,[M-H]-,212710,212712,437.06919,5,20.0,COc1ccc(Cl)cc1NS(=O)(=O)c1cc(-c2[nH]ncc2C(=O)N(C)C)oc1C,4 +neg,test,1416,NEG-C009010,COc1ccc(Cl)cc1S(=O)(=O)NC1(c2nc(-c3ccncc3)no2)CCCCC1,[M-H]-,538757,538759,447.08993,8,20.0,COc1c(S(=O)(=O)NC2(c3nc(-c4ccncc4)no3)CCCCC2)cc(Cl)cc1,3 +neg,test,1417,NEG-C009013,COc1ccc(Cl)cc1[C@]1(F)C(=O)Nc2cc(C(F)(F)F)ccc21,[M-H]-,460582,460584,358.02634,45,20.0,COc1c([C@]2(F)C(=O)Nc3c2ccc(C(F)(F)F)c3)cc(Cl)cc1,7 +neg,test,1418,NEG-C009023,COc1ccc(F)cc1C(=O)Nc1cccc(-c2ncn[nH]2)c1,[M-H]-,119244,119246,311.09498,9,20.0,COc1c(C(=O)Nc2cccc(-c3ncn[nH]3)c2)cc(F)cc1,6 +neg,test,1419,NEG-C009029,COc1ccc(F)cc1S(=O)(=O)NCc1cccnc1-c1ccsc1,[M-H]-,161958,161960,377.04354,64,20.0,COc1ccc(F)cc1S(=O)(=O)NCc1cccnc1-c1ccsc1,4 +neg,test,1420,NEG-C009033,COc1ccc(N(C)c2nnc(-c3ccc(NC(=O)C4CC4)cc3)s2)cc1,[M-H]-,283256,283258,379.12342,8,45.0,COc1ccc(N(C)c2nnc(-c3ccc(NC(=O)C4CC4)cc3)s2)cc1,7 +neg,test,1421,NEG-C009053,COc1ccc(NC(=O)C(C)N2C(=O)NC3(CCCC3)C2=O)cc1OC,[M-H]-,475843,475845,360.1565,8,60.0,COc1c(OC)cc(NC(=O)C(C)N2C(=O)NC3(CCCC3)C2=O)cc1,7 +neg,test,1422,NEG-C009055,COc1ccc(NC(=O)C(Cc2ccccc2)NC(=O)c2ccc(C)cc2)cc1,[M-H]-,365348,365350,387.17142,19,60.0,COc1ccc(NC(=O)C(Cc2ccccc2)NC(=O)c2ccc(C)cc2)cc1,7 +neg,test,1423,NEG-C009058,COc1ccc(NC(=O)C(c2ccccc2)c2ccccc2)cn1,[M-H]-,481861,481863,317.12955,8,20.0,COc1ccc(NC(=O)C(c2ccccc2)c2ccccc2)cn1,4 +neg,test,1424,NEG-C009060,COc1ccc(NC(=O)C2=C(C)Nc3nc(-c4cccs4)nn3C2c2ccccc2OC)cc1,[M-H]-,375221,375223,472.14488,126,20.0,COc1ccc(NC(=O)C2=C(C)Nc3nc(-c4cccs4)nn3C2c2ccccc2OC)cc1,4 +neg,test,1425,NEG-C009063,COc1ccc(NC(=O)C2CCC(C)(C(=O)O)C2(C)C)cc1,[M-H]-,191978,191980,304.15543,11,20.0,COc1ccc(NC(=O)C2CCC(C)(C(=O)O)C2(C)C)cc1,7 +neg,test,1426,NEG-C009066,COc1ccc(NC(=O)C2CCN(C(=O)c3nnc(C(=O)Nc4ccc(F)cc4)s3)CC2)cc1,[M-H]-,350858,350860,482.13038,4,20.0,COc1ccc(NC(=O)C2CCN(C(=O)c3nnc(C(=O)Nc4ccc(F)cc4)s3)CC2)cc1,3 +neg,test,1427,NEG-C009070,COc1ccc(NC(=O)CCC(=O)N/N=C/c2ccc(C)o2)cc1,[M-H]-,176351,176353,328.13028,24,20.0,COc1ccc(NC(=O)CCC(=O)N/N=C/c2ccc(C)o2)cc1,7 +neg,test,1428,NEG-C009075,COc1ccc(NC(=O)CN2C(=O)C(C)(C)c3ccccc32)cc1,[M-H]-,252671,252673,323.14012,24,20.0,COc1ccc(NC(=O)CN2C(=O)C(C)(C)c3ccccc32)cc1,4 +neg,test,1429,NEG-C009081,COc1ccc(NC(=O)CSC2=NC3(CCN(C)CC3)N=C2c2ccccc2)cc1Cl,[M-H]-,354428,354430,455.1314,20,20.0,COc1ccc(NC(=O)CSC2=NC3(CCN(C)CC3)N=C2c2ccccc2)cc1Cl,12 +neg,test,1430,NEG-C009084,COc1ccc(NC(=O)CSc2nc3nccnc3c(=O)n2Cc2ccc(C)cc2)cc1Cl,[M-H]-,348928,348930,480.09026,17,15.0,COc1ccc(NC(=O)CSc2nc3nccnc3c(=O)n2Cc2ccc(C)cc2)cc1Cl,7 +neg,test,1431,NEG-C009092,COc1ccc(NC(=O)N2CCC(Nc3cc(C(F)(F)F)ncn3)CC2)cc1OC,[M-H]-,258275,258277,424.1602,5,20.0,COc1ccc(NC(=O)N2CCC(Nc3cc(C(F)(F)F)ncn3)CC2)cc1OC,2 +neg,test,1432,NEG-C009095,COc1ccc(NC(=O)N2CCCN(C3CCN(Cc4ccc(F)cc4)C3=O)CC2)cc1,[M-H]-,369317,369319,439.21509,3,20.0,COc1ccc(NC(=O)N2CCCN(C3CCN(Cc4ccc(F)cc4)C3=O)CC2)cc1,0 +neg,test,1433,NEG-C009112,COc1ccc(NC(=O)Nc2cccc(-c3ccc(N4CCCCC4)nn3)c2)c(OC)c1,[M-H]-,368330,368332,432.20411,7,20.0,COc1ccc(NC(=O)Nc2cccc(-c3ccc(N4CCCCC4)nn3)c2)c(OC)c1,4 +neg,test,1434,NEG-C009118,COc1ccc(NC(=O)c2c(F)cccc2F)cc1N1CCCC1=O,[M-H]-,203388,203390,345.10562,7,20.0,COc1ccc(NC(=O)c2c(F)cccc2F)cc1N1CCCC1=O,4 +neg,test,1435,NEG-C009121,COc1ccc(NC(=O)c2cc(OC)c(OC)c(OC)c2)cn1,[M-H]-,517958,517960,317.1143,148,20.0,COc1ccc(NC(=O)c2cc(OC)c(OC)c(OC)c2)cn1,7 +neg,test,1436,NEG-C009126,COc1ccc(NC(=O)c2ccc(C(=N)N(C)C)cc2)c(C(=O)Nc2ccc(Cl)cn2)c1,[M-H]-,350519,350521,450.13384,19,20.0,COc1cc(C(=O)Nc2ncc(Cl)cc2)c(NC(=O)c2ccc(C(=N)N(C)C)cc2)cc1,15 +neg,test,1437,NEG-C009136,COc1ccc(NC(=O)c2csc3c2CCCC3)cc1NS(C)(=O)=O,[M-H]-,180484,180486,379.07917,7,20.0,COc1c(NS(C)(=O)=O)cc(NC(=O)c2csc3c2CCCC3)cc1,4 +neg,test,1438,NEG-C009166,COc1ccc(Nc2nc(Nc3ccc(OC)cc3)nc(Sc3nncn3C)n2)cc1,[M-H]-,283730,283732,435.13572,14,60.0,COc1ccc(Nc2nc(Sc3nncn3C)nc(Nc3ccc(OC)cc3)n2)cc1,7 +neg,test,1439,NEG-C009178,COc1ccc(OC(F)(F)F)c(C(=O)O)c1,[M-H]-,444639,444641,235.02237,12,15.0,COc1cc(C(=O)O)c(OC(F)(F)F)cc1,7 +neg,test,1440,NEG-C009182,COc1ccc(OC)c(-c2cc(C(=O)NCc3ccc(-c4ccoc4)cc3)n(C)n2)c1,[M-H]-,364758,364760,416.16158,7,30.0,COc1ccc(OC)c(-c2cc(C(=O)NCc3ccc(-c4ccoc4)cc3)n(C)n2)c1,3 +neg,test,1441,NEG-C009200,COc1ccc(OC)c(NS(=O)(=O)c2ccc(Cl)nc2)c1,[M-H]-,451226,451228,327.02118,46,60.0,COc1ccc(OC)c(NS(=O)(=O)c2ccc(Cl)nc2)c1,7 +neg,test,1442,NEG-C009216,COc1ccc(OC)c2c1cc(C(=O)N[C@@H](C)C(=O)NCCc1c[nH]c3ccccc13)n2C,[M-H]-,378982,378984,447.20378,13,30.0,COc1c2cc(C(=O)N[C@@H](C)C(=O)NCCc3c[nH]c4ccccc34)n(C)c2c(OC)cc1,7 +neg,test,1443,NEG-C009223,COc1ccc(OCC(=O)Nc2cc(=O)oc3ccccc23)cc1,[M-H]-,202747,202749,324.08775,19,45.0,COc1ccc(OCC(=O)Nc2cc(=O)oc3ccccc23)cc1,7 +neg,test,1444,NEG-C009225,COc1ccc(OCC(=O)Nc2ccc(SCc3cccnc3)cc2)cc1,[M-H]-,308684,308686,379.11219,15,20.0,COc1ccc(OCC(=O)Nc2ccc(SCc3cnccc3)cc2)cc1,4 +neg,test,1445,NEG-C009231,COc1ccc(OCc2noc(CNC(=O)c3cc(C)oc3C)n2)cc1,[M-H]-,214054,214056,356.1252,8,20.0,COc1ccc(OCc2noc(CNC(=O)c3c(C)oc(C)c3)n2)cc1,3 +neg,test,1446,NEG-C009232,COc1ccc(OP(C)(=O)Nc2cccc(Br)c2)cc1,[M-H]-,62782,62784,353.99002,15,30.0,COc1ccc(OP(C)(=O)Nc2cc(Br)ccc2)cc1,7 +neg,test,1447,NEG-C009238,COc1ccc(S(=O)(=O)C(CNC(=O)COc2ccc(Cl)cc2)c2ccco2)cc1,[M-H]-,307949,307951,448.06271,24,20.0,COc1ccc(S(=O)(=O)C(CNC(=O)COc2ccc(Cl)cc2)c2ccco2)cc1,4 +neg,test,1448,NEG-C009244,COc1ccc(S(=O)(=O)N(C)Cc2ccco2)c(CC(=O)O)c1,[M-H]-,97973,97975,338.07038,5,60.0,COc1cc(CC(=O)O)c(S(=O)(=O)N(C)Cc2ccco2)cc1,1 +neg,test,1449,NEG-C009252,COc1ccc(S(=O)(=O)NC(=O)C2CCC(F)(F)CC2)cn1,[M-H]-,507749,507751,333.07261,93,20.0,COc1ncc(S(=O)(=O)NC(=O)C2CCC(F)(F)CC2)cc1,5 +neg,test,1450,NEG-C009257,COc1ccc(S(=O)(=O)NC2CC(=O)N(C)C2)cc1C(=O)O,[M-H]-,45777,45779,327.06563,66,20.0,COc1c(C(=O)O)cc(S(=O)(=O)NC2CC(=O)N(C)C2)cc1,4 +neg,test,1451,NEG-C009263,COc1ccc(S(=O)(=O)NCCC(O)C2CC2)cc1Cl,[M-H]-,48437,48439,318.05723,3,20.0,COc1ccc(S(=O)(=O)NCCC(O)C2CC2)cc1Cl,7 +neg,test,1452,NEG-C009264,COc1ccc(S(=O)(=O)NCCC(O)c2cccn2C)c(C)c1,[M-H]-,464013,464015,337.12275,5,20.0,COc1ccc(S(=O)(=O)NCCC(O)c2cccn2C)c(C)c1,4 +neg,test,1453,NEG-C009266,COc1ccc(S(=O)(=O)NCCSCc2ccc(Cl)cc2Cl)cc1OC,[M-H]-,173881,173883,434.00598,14,20.0,COc1c(OC)cc(S(=O)(=O)NCCSCc2c(Cl)cc(Cl)cc2)cc1,7 +neg,test,1454,NEG-C009268,COc1ccc(S(=O)(=O)NCCc2cnoc2)cc1Cl,[M-H]-,25074,25076,315.02118,25,20.0,COc1c(Cl)cc(S(=O)(=O)NCCc2conc2)cc1,7 +neg,test,1455,NEG-C009290,COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCCN3C(=O)C(C)C)cc1C,[M-H]-,488203,488205,401.15405,104,60.0,COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCCN3C(=O)C(C)C)cc1C,5 +neg,test,1456,NEG-C009301,COc1ccc(S(C)(=O)=O)cc1C(=O)NC1CCN(Cc2ccccc2)C1=O,[M-H]-,287279,287281,401.11767,7,30.0,COc1c(C(=O)NC2CCN(Cc3ccccc3)C2=O)cc(S(C)(=O)=O)cc1,4 +neg,test,1457,NEG-C009305,COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1,[M-H]-,338664,338666,447.12967,18,60.0,COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1,4 +neg,test,1458,NEG-C009310,COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1OC,[M-H]-,403685,403687,623.19814,48,20.0,COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1OC,3 +neg,test,1459,NEG-C009324,COc1ccc2[nH]c(CN3CCC(c4ncc[nH]4)CC3)nc2n1,[M-H]-,463200,463202,311.16258,19,60.0,COc1nc2c(cc1)[nH]c(CN1CCC(c3ncc[nH]3)CC1)n2,7 +neg,test,1460,NEG-C009328,COc1ccc2[nH]cc(CC(=O)N3CCCCC3c3ccnn3C)c2c1,[M-H]-,293040,293042,351.18265,3,20.0,COc1cc2c(cc1)[nH]cc2CC(=O)N1CCCCC1c1ccnn1C,1 +neg,test,1461,NEG-C009333,COc1ccc2[nH]cc(CCN3C(=O)N[C@@H](CCC(=O)O)C3=O)c2c1,[M-H]-,176538,176540,344.1252,36,60.0,COc1cc2c(cc1)[nH]cc2CCN1C(=O)N[C@@H](CCC(=O)O)C1=O,4 +neg,test,1462,NEG-C009352,COc1ccc2c(=O)c(-c3c(C)cc(C)cc3C)c(O)[nH]c2c1,[M-H]-,250639,250641,308.12922,6,20.0,COc1ccc2c(=O)c(-c3c(C)cc(C)cc3C)c(O)[nH]c2c1,7 +neg,test,1463,NEG-C009353,COc1ccc2c(=O)c(C(=O)NCCc3ccccn3)c[nH]c2c1,[M-H]-,207337,207339,322.11971,93,20.0,COc1ccc2c(=O)c(C(=O)NCCc3ccccn3)c[nH]c2c1,7 +neg,test,1464,NEG-C009356,COc1ccc2c(C(=O)Nc3ccc(NC(=O)c4nn(C5CCN(C(=O)CC(C)(C)C#N)CC5)c5ccc(F)cc45)cc3Cl)cnn2c1,[M-H]-,413672,413674,669.21463,10,20.0,COc1cn2ncc(C(=O)Nc3c(Cl)cc(NC(=O)c4nn(C5CCN(C(=O)CC(C)(C)C#N)CC5)c5c4cc(F)cc5)cc3)c2cc1,3 +neg,test,1465,NEG-C009377,COc1ccc2c(c1)C=C(C(=O)N1CCC(C(=O)O)CC1)CO2,[M-H]-,524276,524278,316.11905,24,45.0,COc1cc2c(cc1)OCC(C(=O)N1CCC(C(=O)O)CC1)=C2,7 +neg,test,1466,NEG-C009388,COc1ccc2c(c1)c(C(=O)Nc1cc(C(=O)OC(C)(C)C)ccc1F)cn2C(C)=O,[M-H]-,352094,352096,425.15182,47,20.0,COc1cc2c(cc1)n(C(C)=O)cc2C(=O)Nc1c(F)ccc(C(=O)OC(C)(C)C)c1,7 +neg,test,1467,NEG-C009394,COc1ccc2c(c1)sc1nc(O)c(-c3ccccc3)c(=O)n12,[M-H]-,156905,156907,323.04959,8,20.0,COc1ccc2c(c1)sc1nc(O)c(-c3ccccc3)c(=O)n12,4 +neg,test,1468,NEG-C009395,COc1ccc2c(c1OC)CN1CCc3cc4c(cc3C1C2)OCO4,[M-H]-,285818,285820,338.13978,32,20.0,COc1c(OC)c2c(cc1)CC1c3cc4c(cc3CCN1C2)OCO4,4 +neg,test,1469,NEG-C009404,COc1ccc2cc(C#N)c(SCC(=O)Nc3nc4cc(C)ccc4s3)nc2c1,[M-H]-,303771,303773,419.06419,24,60.0,COc1cc2nc(SCC(=O)Nc3nc4c(ccc(C)c4)s3)c(C#N)cc2cc1,7 +neg,test,1470,NEG-C009406,COc1ccc2cc(C(=O)N3CCOCC3C(=O)O)cnc2c1,[M-H]-,127700,127702,315.09865,31,60.0,COc1cc2ncc(C(=O)N3CCOCC3C(=O)O)cc2cc1,4 +neg,test,1471,NEG-C009407,COc1ccc2cc(C(=O)NC3CCN(c4cn(C)c(=O)n(C)c4=O)CC3)[nH]c2c1,[M-H]-,320669,320671,410.18338,16,20.0,COc1ccc2cc(C(=O)NC3CCN(c4cn(C)c(=O)n(C)c4=O)CC3)[nH]c2c1,4 +neg,test,1472,NEG-C009408,COc1ccc2cc(C(=O)NC3CN(c4ccccn4)C3)[nH]c2c1,[M-H]-,472924,472926,321.1357,27,60.0,COc1ccc2cc(C(=O)NC3CN(c4ccccn4)C3)[nH]c2c1,7 +neg,test,1473,NEG-C009409,COc1ccc2cc(C(=O)NCC3(OCCO)CCCC3)[nH]c2c1,[M-H]-,231183,231185,331.16633,62,20.0,COc1cc2c(cc1)cc(C(=O)NCC1(OCCO)CCCC1)[nH]2,7 +neg,test,1474,NEG-C009420,COc1ccc2ccccc2c1C1NC(=O)NC2=C1C(=O)N(CCN1CCOCC1)C2,[M-H]-,356222,356224,421.18813,17,20.0,COc1ccc2ccccc2c1C1NC(=O)NC2=C1C(=O)N(CCN1CCOCC1)C2,6 +neg,test,1475,NEG-C009421,COc1ccc2nc(-c3ccc(C)c(NS(=O)(=O)c4cc(C)c(C)cc4C)c3)cn2n1,[M-H]-,353761,353763,435.14964,16,45.0,COc1ccc2nc(-c3ccc(C)c(NS(=O)(=O)c4cc(C)c(C)cc4C)c3)cn2n1,7 +neg,test,1476,NEG-C009424,COc1ccc2nc(/C=C/c3cccc([N+](=O)[O-])c3)n(-c3ccc(C(=O)O)cc3)c(=O)c2c1,[M-H]-,361684,361686,442.10446,8,30.0,COc1cc2c(cc1)nc(/C=C/c1cc([N+](=O)[O-])ccc1)n(-c1ccc(C(=O)O)cc1)c2=O,7 +neg,test,1477,NEG-C009426,COc1ccc2nc(C)cc(SCC(=O)Nc3csc4nc(=O)c(C)nn34)c2c1,[M-H]-,244146,244148,426.07001,37,20.0,COc1cc2c(SCC(=O)Nc3csc4nc(=O)c(C)nn34)cc(C)nc2cc1,4 +neg,test,1478,NEG-C009430,COc1ccc2nc(NC(=O)Nc3ccccc3)sc2c1,[M-H]-,86052,86054,298.06557,68,20.0,COc1cc2c(cc1)nc(NC(=O)Nc1ccccc1)s2,4 +neg,test,1479,NEG-C009436,COc1ccc2nc(Sc3ncccc3C(=O)O)[nH]c2c1,[M-H]-,56718,56720,300.04484,29,20.0,COc1ccc2nc(Sc3ncccc3C(=O)O)[nH]c2c1,4 +neg,test,1480,NEG-C009446,COc1ccc2nccc(C(=O)O)c2c1,[M-H]-,21335,21337,202.05097,5,15.0,COc1cc2c(C(=O)O)ccnc2cc1,4 +neg,test,1481,NEG-C009451,COc1cccc(-c2c(C)n(Cc3c(F)cccc3C(F)(F)F)c(=O)n(C[C@H](NCCCC(=O)O)c3ccccc3)c2=O)c1F,[M-H]-,410295,410297,630.20329,4,30.0,COc1cccc(-c2c(C)n(Cc3c(C(F)(F)F)cccc3F)c(=O)n(C[C@H](NCCCC(=O)O)c3ccccc3)c2=O)c1F,28 +neg,test,1482,NEG-C009455,COc1cccc(-c2cc(C(=O)NC3CC3)c3ccccc3n2)c1,[M-H]-,481841,481843,317.12955,9,20.0,COc1cccc(-c2cc(C(=O)NC3CC3)c3ccccc3n2)c1,4 +neg,test,1483,NEG-C009470,COc1cccc(-c2nc(CC(=O)N[C@@H](CC(C)C)C(=O)O)cs2)c1OC,[M-H]-,264519,264521,391.13332,22,60.0,COc1cccc(-c2nc(CC(=O)N[C@@H](CC(C)C)C(=O)O)cs2)c1OC,7 +neg,test,1484,NEG-C009482,COc1cccc(/C=N/Nc2ccccc2C(=O)O)c1OCc1ccccc1,[M-H]-,331638,331640,375.13503,16,20.0,COc1cccc(/C=N/Nc2ccccc2C(=O)O)c1OCc1ccccc1,4 +neg,test,1485,NEG-C009485,COc1cccc(C(=O)N2c3ccccc3NC(=O)CC2C)c1,[M-H]-,210170,210172,309.12447,17,20.0,COc1cccc(C(=O)N2c3ccccc3NC(=O)CC2C)c1,4 +neg,test,1486,NEG-C009486,COc1cccc(C(=O)NC(CC(C)C)C(=O)O)c1,[M-H]-,74691,74693,264.12413,16,60.0,COc1cccc(C(=O)NC(CC(C)C)C(=O)O)c1,4 +neg,test,1487,NEG-C009488,COc1cccc(C(=O)NC2CCc3nc[nH]c3C2)c1,[M-H]-,96090,96092,270.1248,9,20.0,COc1cccc(C(=O)NC2CCc3c(C2)[nH]cn3)c1,4 +neg,test,1488,NEG-C009492,COc1cccc(C(=O)NCC(=O)NC2CCc3cn[nH]c3C2)c1,[M-H]-,469229,469231,327.14627,12,60.0,COc1cccc(C(=O)NCC(=O)NC2CCc3c(C2)[nH]nc3)c1,4 +neg,test,1489,NEG-C009499,COc1cccc(C(=O)NCCn2ccnc2-c2cnccn2)c1,[M-H]-,168834,168836,322.13095,3,60.0,COc1cccc(C(=O)NCCn2ccnc2-c2cnccn2)c1,5 +neg,test,1490,NEG-C009509,COc1cccc(C(=O)Nc2ccc3c(c2)CCC(=O)N3CC(C)C)c1,[M-H]-,487750,487752,351.17142,27,60.0,COc1cccc(C(=O)Nc2ccc3c(c2)CCC(=O)N3CC(C)C)c1,5 +neg,test,1491,NEG-C009511,COc1cccc(C(=O)Nc2cccc(OC(=O)C3CC(=O)N(c4cc(C)cc(C)c4)C3)c2)c1,[M-H]-,496692,496694,457.1769,98,20.0,COc1cccc(C(=O)Nc2cc(OC(=O)C3CC(=O)N(c4cc(C)cc(C)c4)C3)ccc2)c1,5 +neg,test,1492,NEG-C009535,COc1cccc(CC(=O)N2Cc3ccc(S(=O)(=O)Nc4cnn(C5CCC5)n4)cc3C2)c1,[M-H]-,492467,492469,466.15545,50,60.0,COc1cccc(CC(=O)N2Cc3c(cc(S(=O)(=O)Nc4nn(C5CCC5)nc4)cc3)C2)c1,4 +neg,test,1493,NEG-C009538,COc1cccc(CC(=O)Nc2ccc(-c3ccn[nH]3)cc2)c1,[M-H]-,206864,206866,306.1248,17,30.0,COc1cccc(CC(=O)Nc2ccc(-c3ccn[nH]3)cc2)c1,4 +neg,test,1494,NEG-C009546,COc1cccc(CCC(=O)NC2Cc3ccccc3NC2=O)c1OC,[M-H]-,483408,483410,353.15068,3,30.0,COc1cccc(CCC(=O)NC2Cc3ccccc3NC2=O)c1OC,3 +neg,test,1495,NEG-C009554,COc1cccc(CN2CCNC(=O)C2CC(=O)O)c1OC,[M-H]-,106148,106150,307.12995,11,20.0,COc1cccc(CN2CCNC(=O)C2CC(=O)O)c1OC,4 +neg,test,1496,NEG-C009557,COc1cccc(CNC(=O)C2CCC(=O)NC2)c1,[M-H]-,71565,71567,261.12447,3,20.0,COc1cccc(CNC(=O)C2CCC(=O)NC2)c1,1 +neg,test,1497,NEG-C009566,COc1cccc(COc2cn(C)c(C(=O)NCCc3c[nH]c4ccccc34)cc2=O)c1,[M-H]-,376709,376711,430.17723,27,20.0,COc1cccc(COc2cn(C)c(C(=O)NCCc3c[nH]c4ccccc34)cc2=O)c1,4 +neg,test,1498,NEG-C009569,COc1cccc(N2CC(=O)N(NC(=O)CSc3ccccc3)CC2=O)c1,[M-H]-,249627,249629,384.10235,76,20.0,COc1cccc(N2CC(=O)N(NC(=O)CSc3ccccc3)CC2=O)c1,7 +neg,test,1499,NEG-C009570,COc1cccc(N2CC(C(=O)Nc3cccc(C(=O)O)c3)CC2=O)c1,[M-H]-,246730,246732,353.1143,7,30.0,COc1cccc(N2CC(C(=O)Nc3cccc(C(=O)O)c3)CC2=O)c1,7 +neg,test,1500,NEG-C009600,COc1cccc(NC(=O)NCCn2ccc(C(F)(F)F)n2)c1,[M-H]-,63536,63538,327.10743,24,20.0,COc1cccc(NC(=O)NCCn2ccc(C(F)(F)F)n2)c1,12 +neg,test,1501,NEG-C009604,COc1cccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)C2COc3ccccc3O2)c1,[M-H]-,375732,375734,431.16125,139,20.0,COc1cccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)C2COc3ccccc3O2)c1,4 +neg,test,1502,NEG-C009625,COc1cccc(OCC(=O)Nc2ccc3c(c2)N(CCC(C)C)C(=O)C(C)(C)CO3)c1,[M-H]-,495426,495428,439.22385,11,30.0,COc1cccc(OCC(=O)Nc2ccc3c(c2)N(CCC(C)C)C(=O)C(C)(C)CO3)c1,4 +neg,test,1503,NEG-C009631,COc1cccc(S(=O)(=O)NCC(O)C2CCCCC2)c1,[M-H]-,113312,113314,312.1275,31,45.0,COc1cccc(S(=O)(=O)NCC(O)C2CCCCC2)c1,7 +neg,test,1504,NEG-C009635,COc1cccc2c(C)nc(Nc3nc(=O)cc(CSc4nnc(C)s4)[nH]3)nc12,[M-H]-,472484,472486,426.08124,5,30.0,COc1cccc2c(C)nc(Nc3nc(=O)cc(CSc4nnc(C)s4)[nH]3)nc12,4 +neg,test,1505,NEG-C009636,COc1cccc2c(NCc3ccccc3)nc(-n3c(N)nc4ccccc43)nc12,[M-H]-,349432,349434,395.16258,5,20.0,COc1c2nc(-n3c(N)nc4ccccc43)nc(NCc3ccccc3)c2ccc1,4 +neg,test,1506,NEG-C009645,COc1cccc2c1N(C(=O)c1csc(NC(C)=O)n1)CCC2,[M-H]-,131008,131010,330.09179,126,20.0,COc1cccc2c1N(C(=O)c1csc(NC(C)=O)n1)CCC2,7 +neg,test,1507,NEG-C009647,COc1cccc2c1OCC(NC(=O)c1cc(=O)[nH]c3ccc(F)cc13)C2,[M-H]-,276498,276500,367.10996,26,30.0,COc1cccc2c1OCC(NC(=O)c1cc(=O)[nH]c3c1cc(F)cc3)C2,7 +neg,test,1508,NEG-C009648,COc1cccc2c1OCC(NC(=O)c1cc(C)c(C(=O)O)o1)C2,[M-H]-,169745,169747,330.09831,33,20.0,COc1cccc2c1OCC(NC(=O)c1cc(C)c(C(=O)O)o1)C2,7 +neg,test,1509,NEG-C009651,COc1cccc2cc(-c3nnc(SCC(=O)Nc4ccccc4C(C)C)n3N)oc12,[M-H]-,336653,336655,436.14488,108,20.0,COc1cccc2cc(-c3nnc(SCC(=O)Nc4ccccc4C(C)C)n3N)oc12,7 +neg,test,1510,NEG-C009668,COc1ccccc1-c1cc2n(n1)Cc1ccc(NC(C)=O)cc1OC2,[M-H]-,280224,280226,348.13537,16,20.0,COc1ccccc1-c1nn2Cc3c(cc(NC(C)=O)cc3)OCc2c1,4 +neg,test,1511,NEG-C009672,COc1ccccc1-c1coc2cc(O)ccc2c1=O,[M-H]-,117841,117843,267.06628,36,45.0,COc1ccccc1-c1coc2c(ccc(O)c2)c1=O,15 +neg,test,1512,NEG-C009684,COc1ccccc1-n1c(/C=C/c2ccc(O)c(O)c2)nc2ccccc2c1=O,[M-H]-,348185,348187,385.11938,9,20.0,COc1ccccc1-n1c(/C=C/c2cc(O)c(O)cc2)nc2ccccc2c1=O,4 +neg,test,1513,NEG-C009685,COc1ccccc1-n1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)c1ccccc1,[M-H]-,374004,374006,475.12456,6,60.0,COc1ccccc1-n1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)c1ccccc1,4 +neg,test,1514,NEG-C009687,COc1ccccc1-n1nnc(C(=O)NCCc2c[nH]c3ccccc23)c1-c1ccccn1,[M-H]-,374638,374640,437.17315,9,20.0,COc1ccccc1-n1nnc(C(=O)NCCc2c[nH]c3ccccc23)c1-c1ccccn1,7 +neg,test,1515,NEG-C009691,COc1ccccc1C(=O)C(CCC(=O)O)c1ccccc1OC,[M-H]-,254565,254567,327.1238,17,20.0,COc1ccccc1C(=O)C(CCC(=O)O)c1ccccc1OC,5 +neg,test,1516,NEG-C009700,COc1ccccc1C(=O)Nc1cnc(-c2ccc(Cl)cc2)nc1,[M-H]-,199828,199830,338.07018,15,45.0,COc1ccccc1C(=O)Nc1cnc(-c2ccc(Cl)cc2)nc1,4 +neg,test,1517,NEG-C009701,COc1ccccc1C(=O)Nc1nnc(Cc2cccs2)o1,[M-H]-,512479,512481,314.06049,18,20.0,COc1ccccc1C(=O)Nc1nnc(Cc2cccs2)o1,4 +neg,test,1518,NEG-C009702,COc1ccccc1C(CNc1ncnc2cnccc12)OC,[M-H]-,172115,172117,309.1357,6,20.0,COc1ccccc1C(CNc1ncnc2cnccc12)OC,3 +neg,test,1519,NEG-C009708,COc1ccccc1C1C2=C(CC(C)(C)CC2=O)OC2(O)CC(C)(C)CC(=O)C12,[M-H]-,370794,370796,397.20205,4,20.0,COc1ccccc1C1C2=C(CC(C)(C)CC2=O)OC2(O)CC(C)(C)CC(=O)C12,4 +neg,test,1520,NEG-C009728,COc1ccccc1CNC(=O)c1cc(=O)c(OC)cn1C,[M-H]-,517823,517825,301.11938,4,20.0,COc1ccccc1CNC(=O)c1cc(=O)c(OC)cn1C,2 +neg,test,1521,NEG-C009731,COc1ccccc1CNS(=O)(=O)c1cc(-c2[nH]ncc2C(=O)N(C)C)oc1C,[M-H]-,260563,260565,417.12382,23,60.0,COc1ccccc1CNS(=O)(=O)c1cc(-c2[nH]ncc2C(=O)N(C)C)oc1C,7 +neg,test,1522,NEG-C009738,COc1ccccc1N1CCC(CNC(=O)c2cc3c([nH]2)CCCC3)C1,[M-H]-,322797,322799,352.20305,3,60.0,COc1ccccc1N1CCC(CNC(=O)c2cc3c(CCCC3)[nH]2)C1,3 +neg,test,1523,NEG-C009741,COc1ccccc1N1CCN(C(=O)Cc2csc(Nc3ccccc3)n2)CC1,[M-H]-,338078,338080,407.15472,19,20.0,COc1ccccc1N1CCN(C(=O)Cc2csc(Nc3ccccc3)n2)CC1,4 +neg,test,1524,NEG-C009750,COc1ccccc1NC(=O)NCC(c1cccs1)n1cccn1,[M-H]-,172322,172324,341.10777,8,20.0,COc1ccccc1NC(=O)NCC(c1cccs1)n1cccn1,4 +neg,test,1525,NEG-C009751,COc1ccccc1NC(=O)NCCc1c[nH]c2ccccc12,[M-H]-,473771,473773,308.14045,9,30.0,COc1ccccc1NC(=O)NCCc1c[nH]c2ccccc12,7 +neg,test,1526,NEG-C009755,COc1ccccc1NC(C)C(=O)N/N=C/c1ccc(F)cc1,[M-H]-,170973,170975,314.13103,27,30.0,COc1ccccc1NC(C)C(=O)N/N=C/c1ccc(F)cc1,7 +neg,test,1527,NEG-C009764,COc1ccccc1OCC(=O)NNC(=O)Nc1ccccc1,[M-H]-,131246,131248,314.11463,42,20.0,COc1ccccc1OCC(=O)NNC(=O)Nc1ccccc1,7 +neg,test,1528,NEG-C009765,COc1ccccc1OCC(=O)NNC(=O)c1cccs1,[M-H]-,61747,61749,305.06015,9,60.0,COc1ccccc1OCC(=O)NNC(=O)c1cccs1,4 +neg,test,1529,NEG-C009778,COc1ccccc1Oc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)cc1,[M-H]-,307698,307700,412.08603,4,60.0,COc1ccccc1Oc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)cc1,4 +neg,test,1530,NEG-C009784,COc1ccccc1[C@@H](NC(=O)OC(C)(C)C)C(=O)O,[M-H]-,510936,510938,280.11905,21,20.0,COc1ccccc1[C@@H](NC(=O)OC(C)(C)C)C(=O)O,4 +neg,test,1531,NEG-C009788,COc1ccn2ncc(C(=O)NC(Cc3ccccc3)C(N)=O)c2c1,[M-H]-,529241,529243,337.13061,9,30.0,COc1cc2c(C(=O)NC(Cc3ccccc3)C(N)=O)cnn2cc1,12 +neg,test,1532,NEG-C009803,COc1cn(CC(=O)Nc2cccc(C(F)(F)F)c2)c(CO)cc1=O,[M-H]-,123204,123206,355.09112,8,20.0,COc1cn(CC(=O)Nc2cccc(C(F)(F)F)c2)c(CO)cc1=O,7 +neg,test,1533,NEG-C009814,COc1cncc(S(=O)(=O)Nc2ccc(C(=O)O)cc2O)c1,[M-H]-,38775,38777,323.03433,11,60.0,COc1cc(S(=O)(=O)Nc2c(O)cc(C(=O)O)cc2)cnc1,7 +neg,test,1534,NEG-C009816,COc1cnccc1Nc1nc(-c2nn(Cc3c(F)cc(OCCO)cc3F)c3ccccc23)ncc1OC,[M-H]-,391107,391109,533.17543,3,20.0,COc1c(Nc2nc(-c3nn(Cc4c(F)cc(OCCO)cc4F)c4ccccc34)ncc2OC)ccnc1,0 +neg,test,1535,NEG-C009819,COc1coc(C(=O)Nc2nnc(C3CCCO3)s2)cc1=O,[M-H]-,451273,451275,322.05032,53,60.0,COc1coc(C(=O)Nc2nnc(C3CCCO3)s2)cc1=O,4 +neg,test,1536,NEG-C009821,COc1nc(C)cnc1NS(=O)(=O)c1cccnc1-c1ccc(-c2nnco2)cc1,[M-H]-,242245,242247,423.0881,19,20.0,COc1nc(C)cnc1NS(=O)(=O)c1c(-c2ccc(-c3nnco3)cc2)nccc1,4 +neg,test,1537,NEG-C009824,COc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O,[M-H]-,16751,16753,296.10004,34,20.0,COc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)c2nc(N)n1,9 +neg,test,1538,NEG-C009848,COc1nccc(C(=O)O)c1Cl,[M-H]-,432803,432805,185.99635,3,20.0,COc1nccc(C(=O)O)c1Cl,2 +neg,test,1539,NEG-C009858,COc1nccnc1OC1CCN(C(=O)Nc2cccs2)C1,[M-H]-,67312,67314,319.08704,4,60.0,COc1nccnc1OC1CCN(C(=O)Nc2cccs2)C1,4 +neg,test,1540,NEG-C009861,COc1nn(C)cc1C(=O)N1CCC(C(=O)Nc2ccc(Br)c(C)c2)CC1,[M-H]-,261146,261148,433.08808,5,20.0,COc1nn(C)cc1C(=O)N1CCC(C(=O)Nc2ccc(Br)c(C)c2)CC1,3 +neg,test,1541,NEG-C009862,COc1nn(C)cc1C(=O)NCC(=O)NCc1cccnc1,[M-H]-,510377,510379,302.12586,3,20.0,COc1nn(C)cc1C(=O)NCC(=O)NCc1cnccc1,1 +neg,test,1542,NEG-C009864,COc1nonc1NC(=O)CSc1nc2ccccc2[nH]1,[M-H]-,505317,505319,304.05098,14,15.0,COc1nonc1NC(=O)CSc1nc2ccccc2[nH]1,7 +neg,test,1543,NEG-C009865,COc1nscc1CN(C)C(=O)C1(C(=O)O)CC1,[M-H]-,15904,15906,269.06015,89,60.0,COc1nscc1CN(C)C(=O)C1(C(=O)O)CC1,4 +neg,test,1544,NEG-C009866,CP(=O)(O)CCC(N)C(=O)O,[M-H]-,426978,426980,180.04312,7,60.0,CP(=O)(O)CCC(N)C(=O)O,4 +neg,test,1545,NEG-C009870,CS(=O)(=O)C1CCCC(CC(=O)O)C1,[M-H]-,443248,443250,219.06965,5,30.0,CS(=O)(=O)C1CCCC(CC(=O)O)C1,3 +neg,test,1546,NEG-C009871,CS(=O)(=O)C1CCCN(C(=O)Cc2ccc(O)cc2)CC1,[M-H]-,109579,109581,310.11185,9,20.0,CS(=O)(=O)C1CCCN(C(=O)Cc2ccc(O)cc2)CC1,7 +neg,test,1547,NEG-C009879,CS(=O)(=O)CC1(C(=O)NC2CCCC2)COC1,[M-H]-,18916,18918,260.0962,12,20.0,CS(=O)(=O)CC1(C(=O)NC2CCCC2)COC1,4 +neg,test,1548,NEG-C009889,CS(=O)(=O)N(CC(=O)Nc1ccc(Oc2ccccc2)cc1)c1ccccc1F,[M-H]-,541478,541480,413.09768,13,15.0,CS(=O)(=O)N(CC(=O)Nc1ccc(Oc2ccccc2)cc1)c1ccccc1F,7 +neg,test,1549,NEG-C009891,CS(=O)(=O)N(CC(=O)Nc1cccnc1)c1cccc(F)c1,[M-H]-,61300,61302,322.06671,50,20.0,CS(=O)(=O)N(CC(=O)Nc1cccnc1)c1cccc(F)c1,7 +neg,test,1550,NEG-C009893,CS(=O)(=O)N(Cc1ccccc1)c1ccccc1C(=O)Nc1ccccc1C(=O)N1CCOCC1,[M-H]-,385832,385834,492.15987,44,20.0,CS(=O)(=O)N(Cc1ccccc1)c1ccccc1C(=O)Nc1ccccc1C(=O)N1CCOCC1,6 +neg,test,1551,NEG-C009905,CS(=O)(=O)N1CCC(CNc2ncnc3cnccc23)CC1,[M-H]-,74009,74011,320.11867,64,20.0,CS(=O)(=O)N1CCC(CNc2ncnc3cnccc23)CC1,7 +neg,test,1552,NEG-C009906,CS(=O)(=O)N1CCC(NC(=O)c2[nH]ncc2NC(=O)c2c(Cl)cccc2Cl)CC1,[M-H]-,173843,173845,458.0462,7,60.0,CS(=O)(=O)N1CCC(NC(=O)c2c(NC(=O)c3c(Cl)cccc3Cl)cn[nH]2)CC1,7 +neg,test,1553,NEG-C009908,CS(=O)(=O)N1CCCC(C(=O)Nc2cc(Cl)cc(Cl)c2)C1,[M-H]-,44853,44855,349.01859,7,20.0,CS(=O)(=O)N1CCCC(C(=O)Nc2cc(Cl)cc(Cl)c2)C1,9 +neg,test,1554,NEG-C009914,CS(=O)(=O)N1CCCCC1C(=O)O,[M-H]-,558134,558136,206.04925,19,20.0,CS(=O)(=O)N1CCCCC1C(=O)O,7 +neg,test,1555,NEG-C009915,CS(=O)(=O)N1CCCN(C(C(=O)O)c2ccc(F)cc2)CC1,[M-H]-,73270,73272,329.09768,78,20.0,CS(=O)(=O)N1CCCN(C(C(=O)O)c2ccc(F)cc2)CC1,4 +neg,test,1556,NEG-C009919,CS(=O)(=O)N1CCN(C(=O)Cn2c(=O)cnc3ccccc32)CC1,[M-H]-,101066,101068,349.0976,4,20.0,CS(=O)(=O)N1CCN(C(=O)Cn2c(=O)cnc3ccccc32)CC1,3 +neg,test,1557,NEG-C009929,CS(=O)(=O)NC1CC(Nc2nc(-c3cccnc3)nc3c2CCC3)C1,[M-H]-,184819,184821,358.13432,7,60.0,CS(=O)(=O)NC1CC(Nc2nc(-c3cnccc3)nc3c2CCC3)C1,4 +neg,test,1558,NEG-C009931,CS(=O)(=O)NCC(Cc1ccc(Cl)cc1)C(=O)O,[M-H]-,15522,15524,290.02593,51,20.0,CS(=O)(=O)NCC(Cc1ccc(Cl)cc1)C(=O)O,4 +neg,test,1559,NEG-C009945,CS(=O)(=O)Nc1ccc(-c2nc(Cc3cccnc3)no2)cc1,[M-H]-,88431,88433,329.07139,39,45.0,CS(=O)(=O)Nc1ccc(-c2nc(Cc3cnccc3)no2)cc1,7 +neg,test,1560,NEG-C009949,CS(=O)(=O)Nc1ccc(F)cc1C(=O)NC1CCOCC1,[M-H]-,46782,46784,315.08203,20,20.0,CS(=O)(=O)Nc1c(C(=O)NC2CCOCC2)cc(F)cc1,7 +neg,test,1561,NEG-C009956,CS(=O)(=O)Nc1nnc(NC(=O)C2CCCC(F)(F)C2)s1,[M-H]-,502871,502873,339.04026,9,30.0,CS(=O)(=O)Nc1nnc(NC(=O)C2CCCC(F)(F)C2)s1,7 +neg,test,1562,NEG-C009962,CS(=O)(=O)c1cc(C2(NC(=O)c3cncc4c3cnn4-c3ccc(F)cc3)CC2)ccn1,[M-H]-,329252,329254,450.10416,6,20.0,CS(=O)(=O)c1nccc(C2(NC(=O)c3c4cnn(-c5ccc(F)cc5)c4cnc3)CC2)c1,4 +neg,test,1563,NEG-C009963,CS(=O)(=O)c1cc(CNC(=O)C2(O)CCCC2)cc(C(F)(F)F)c1,[M-H]-,98737,98739,364.08359,41,60.0,CS(=O)(=O)c1cc(CNC(=O)C2(O)CCCC2)cc(C(F)(F)F)c1,4 +neg,test,1564,NEG-C009969,CS(=O)(=O)c1ccc(-c2cnc(NCc3ccco3)n3cnnc23)cc1,[M-H]-,162826,162828,368.08228,17,20.0,CS(=O)(=O)c1ccc(-c2cnc(NCc3ccco3)n3cnnc23)cc1,4 +neg,test,1565,NEG-C009970,CS(=O)(=O)c1ccc(Br)c(C(=O)Nc2ccc3c(c2)C(=O)NC3)c1,[M-H]-,118345,118347,406.97066,72,30.0,CS(=O)(=O)c1cc(C(=O)Nc2cc3c(cc2)CNC3=O)c(Br)cc1,4 +neg,test,1566,NEG-C009972,CS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)c(Cl)c1,[M-H]-,477612,477614,419.00294,4,30.0,CS(=O)(=O)c1cc(Cl)c(C(=O)Nc2cc(-c3ccccn3)c(Cl)cc2)cc1,7 +neg,test,1567,NEG-C009998,CS(=O)(=O)c1nc2cc(I)c(Cl)cc2[nH]1,[M-H]-,437261,437263,354.88105,45,45.0,CS(=O)(=O)c1nc2cc(I)c(Cl)cc2[nH]1,14 +neg,test,1568,NEG-C009999,CS(=O)(=O)c1nc2ccc(NS(=O)(=O)c3ccc(Cl)s3)cc2s1,[M-H]-,35011,35013,406.90609,80,20.0,CS(=O)(=O)c1nc2ccc(NS(=O)(=O)c3ccc(Cl)s3)cc2s1,7 +neg,test,1569,NEG-C010001,CS(=O)(=O)c1ncc(C#CCCCC(=O)O)cn1,[M-H]-,13515,13517,267.0445,19,20.0,CS(=O)(=O)c1ncc(C#CCCCC(=O)O)cn1,4 +neg,test,1570,NEG-C010016,CSCCC(C(=O)Nc1ccn2nnnc2c1)n1cccc1,[M-H]-,67572,67574,315.10335,15,20.0,CSCCC(C(=O)Nc1ccn2nnnc2c1)n1cccc1,7 +neg,test,1571,NEG-C010028,CSCCC(NC(=O)c1ccccc1)C(=O)NCc1ccco1,[M-H]-,180107,180109,331.11219,3,60.0,CSCCC(NC(=O)c1ccccc1)C(=O)NCc1ccco1,7 +neg,test,1572,NEG-C010034,CSCCC(NS(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2)C(=O)O,[M-H]-,127747,127749,379.04279,9,60.0,CSCCC(NS(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2)C(=O)O,7 +neg,test,1573,NEG-C010039,CSCC[C@@H](CO)NC(=O)c1c[nH]c2c(C(C)C)cccc2c1=O,[M-H]-,230920,230922,347.14349,12,20.0,CSCC[C@@H](CO)NC(=O)c1c[nH]c2c(C(C)C)cccc2c1=O,4 +neg,test,1574,NEG-C010045,CSCC[C@H](NC(=O)CCCn1c(=O)[nH]c2ccccc2c1=O)C(=O)O,[M-H]-,525663,525665,378.11292,12,20.0,CSCC[C@H](NC(=O)CCCn1c(=O)[nH]c2ccccc2c1=O)C(=O)O,7 +neg,test,1575,NEG-C010047,CSCC[C@H](NC(=O)CCn1ccc2ccc(OCc3ccccc3)cc21)C(=O)O,[M-H]-,547331,547333,425.15405,11,30.0,CSCC[C@H](NC(=O)CCn1ccc2c1cc(OCc1ccccc1)cc2)C(=O)O,7 +neg,test,1576,NEG-C010048,CSCC[C@H](NC(=O)COc1ccc2c(C)c(Cc3ccccc3)c(=O)oc2c1)C(=O)O,[M-H]-,366888,366890,454.13298,9,60.0,CSCC[C@H](NC(=O)COc1cc2c(cc1)c(C)c(Cc1ccccc1)c(=O)o2)C(=O)O,3 +neg,test,1577,NEG-C010058,CSCC[C@H](NC(=O)N1CCN(C(=O)c2c[nH]c3ccccc23)CC1)C(=O)O,[M-H]-,265694,265696,403.14455,21,60.0,CSCC[C@H](NC(=O)N1CCN(C(=O)c2c[nH]c3ccccc23)CC1)C(=O)O,4 +neg,test,1578,NEG-C010062,CSCC[C@H](NC(=O)[C@H](C)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O,[M-H]-,139618,139620,364.09727,62,20.0,CSCC[C@H](NC(=O)[C@H](C)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O,4 +neg,test,1579,NEG-C010069,CSCC[C@H](NC(=O)c1ccc2c(ccn2C)c1)C(=O)O,[M-H]-,99227,99229,305.09654,11,60.0,CSCC[C@H](NC(=O)c1cc2c(cc1)n(C)cc2)C(=O)O,4 +neg,test,1580,NEG-C010090,CSc1ccc2nc(NC(=O)CCOc3ccccc3)sc2c1,[M-H]-,164708,164710,343.05804,14,30.0,CSc1cc2c(cc1)nc(NC(=O)CCOc1ccccc1)s2,4 +neg,test,1581,NEG-C010102,CSc1n[nH]c(-c2ccc(Cl)cc2Cl)n1,[M-H]-,444436,444438,257.9665,12,60.0,CSc1n[nH]c(-c2c(Cl)cc(Cl)cc2)n1,7 +neg,test,1582,NEG-C010114,CSc1nc(N)nc(SCC(=O)c2ccc3c(c2)OCO3)c1C#N,[M-H]-,456051,456053,359.02781,18,30.0,CSc1c(C#N)c(SCC(=O)c2cc3c(cc2)OCO3)nc(N)n1,4 +neg,test,1583,NEG-C010115,CSc1nc(NCCCn2ccnc2)cc(C(C)(C)C)n1,[M-H]-,113027,113029,304.16014,5,60.0,CSc1nc(C(C)(C)C)cc(NCCCn2ccnc2)n1,11 +neg,test,1584,NEG-C010127,CSc1nc2sc3c(c2c(=O)[nH]1)CCCC3,[M-H]-,13538,13540,251.03183,9,20.0,CSc1nc2c(c3c(CCCC3)s2)c(=O)[nH]1,3 +neg,test,1585,NEG-C010135,CSc1ncccc1C(=O)NCC(C)(O)Cc1ccsc1,[M-H]-,99125,99127,321.07369,19,30.0,CSc1ncccc1C(=O)NCC(C)(O)Cc1ccsc1,7 +neg,test,1586,NEG-C010143,CSc1nnc(NC(=O)CSc2nc(C)cs2)s1,[M-H]-,439711,439713,316.96647,17,20.0,CSc1nnc(NC(=O)CSc2nc(C)cs2)s1,4 +neg,test,1587,NEG-C010145,CSc1nnc(NC(=O)CSc2nnnn2C)s1,[M-H]-,434442,434444,301.99579,25,60.0,CSc1nnc(NC(=O)CSc2nnnn2C)s1,7 +neg,test,1588,NEG-C010151,CSc1nsc(SCC(=O)Nc2nncs2)n1,[M-H]-,433240,433242,303.94607,73,20.0,CSc1nsc(SCC(=O)Nc2nncs2)n1,9 +neg,test,1589,NEG-C010155,C[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)n1nnc2ccccc2c1=O,[M-H]-,478643,478645,365.12553,64,20.0,C[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)n1nnc2ccccc2c1=O,4 +neg,test,1590,NEG-C010167,C[C@@H](COCCC(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1)Nc1cn[nH]c(=O)c1C(F)(F)F,[M-H]-,288970,288972,522.16938,8,15.0,C[C@@H](COCCC(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1)Nc1c(C(F)(F)F)c(=O)[nH]nc1,4 +neg,test,1591,NEG-C010213,C[C@@H](c1ccc(-c2ccccc2)c(F)c1)c1cc(/N=C(\N)N2CCOCC2)on1,[M-H]-,335711,335713,393.17323,21,30.0,C[C@@H](c1cc(F)c(-c2ccccc2)cc1)c1noc(/N=C(\N)N2CCOCC2)c1,4 +neg,test,1592,NEG-C010218,C[C@@H]1C(=O)OC[C@H]2C(C(=O)O)=C[C@@H]3CC(C)(C)C[C@]312,[M-H]-,107449,107451,263.12888,28,60.0,C[C@@H]1C(=O)OC[C@H]2C(C(=O)O)=C[C@@H]3CC(C)(C)C[C@]312,7 +neg,test,1593,NEG-C010221,C[C@@H]1C(=O)O[C@H]2[C@@H](O)[C@]34[C@@H]5OC(=O)[C@]3(O[C@@H]3OC(=O)[C@H](O)[C@@]34[C@H](C(C)(C)C)[C@H]5O)[C@@]12O,[M-H]-,293914,293916,439.12459,105,60.0,C[C@@H]1C(=O)O[C@H]2[C@@H](O)[C@]34[C@@H]5OC(=O)[C@]3(O[C@@H]3OC(=O)[C@H](O)[C@@]34[C@H](C(C)(C)C)[C@H]5O)[C@@]12O,15 +neg,test,1594,NEG-C010233,C[C@@H]1CCC[C@H](C)N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,[M-H]-,75093,75095,344.08411,47,20.0,C[C@@H]1CCC[C@H](C)N1NC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1,4 +neg,test,1595,NEG-C010252,C[C@@H]1CN(Cc2cn(-c3ccc4nc[nH]c4c3)nn2)C[C@H](C)O1,[M-H]-,463179,463181,311.16258,82,20.0,C[C@@H]1CN(Cc2cn(-c3cc4c(cc3)nc[nH]4)nn2)C[C@H](C)O1,7 +neg,test,1596,NEG-C010254,C[C@@H]1CN(c2cc(-c3n[nH]c4ccc(OC5(C)CC5)cc34)ncn2)C[C@H](C)O1,[M-H]-,320558,320560,378.19355,3,45.0,C[C@@H]1CN(c2ncnc(-c3n[nH]c4c3cc(OC3(C)CC3)cc4)c2)C[C@H](C)O1,4 +neg,test,1597,NEG-C010256,C[C@@H]1CN2c3c(cc4c(N5C(=O)OC[C@@H]5C)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1,[M-H]-,333877,333879,486.14305,5,30.0,C[C@@H]1CN2c3c(F)c4c(cc3CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1)c(N1C(=O)OC[C@@H]1C)no4,3 +neg,test,1598,NEG-C010269,C[C@@H]1N[C@H]2N(C1=O)c1ccccc1[C@@]2(O)C[C@@H]1C(=O)N[C@@H](C)c2nc3ccccc3c(=O)n21,[M-H]-,364929,364931,444.16773,64,60.0,C[C@@H]1N[C@H]2N(C1=O)c1ccccc1[C@@]2(O)C[C@@H]1C(=O)N[C@@H](C)c2nc3ccccc3c(=O)n21,4 +neg,test,1599,NEG-C010280,C[C@@H]1O[C@@H](OC2C(Oc3cc(O)c4c(c3)OC(c3ccc(O)cc3)CC4=O)OC(CO)C(O)C2O)[C@H](O)[C@H](O)[C@H]1O,[M-H]-,394785,394787,579.17193,21,45.0,C[C@@H]1O[C@@H](OC2C(Oc3cc(O)c4C(=O)CC(c5ccc(O)cc5)Oc4c3)OC(CO)C(O)C2O)[C@H](O)[C@H](O)[C@H]1O,4 +neg,test,1600,NEG-C010285,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OCCc3ccc(O)c(O)c3)[C@H](O)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O,[M-H]-,415361,415363,769.25605,22,45.0,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OCCc3cc(O)c(O)cc3)[C@H](O)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H]2OC(=O)/C=C/c2cc(O)c(O)cc2)[C@H](O)[C@H](O)[C@H]1O,10 +neg,test,1601,NEG-C010289,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](OC(=O)/C=C/c3ccc(O)cc3)[C@@H](O[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O,[M-H]-,423196,423198,1049.27797,10,30.0,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4cc(O)c(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](OC(=O)/C=C/c3ccc(O)cc3)[C@@H](O[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O,3 +neg,test,1602,NEG-C010296,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,[M-H]-,410887,410889,725.19345,150,20.0,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,5 +neg,test,1603,NEG-C010297,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,[M-H]-,412933,412935,739.2091,150,20.0,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,5 +neg,test,1604,NEG-C010299,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,[M-H]-,412958,412960,739.2091,11,60.0,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,5 +neg,test,1605,NEG-C010302,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4c(=O)cc(-c5ccc(O)c(O)c5)oc4c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,[M-H]-,393459,393461,593.15119,36,60.0,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4c(=O)cc(-c5cc(O)c(O)cc5)oc4c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,3 +neg,test,1606,NEG-C010306,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(O)c(O)c3)CC4=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,[M-H]-,394826,394828,595.16684,38,60.0,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4C(=O)C[C@@H](c5cc(O)c(O)cc5)Oc4c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,4 +neg,test,1607,NEG-C010307,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)cc4c3C(=O)C(O)(Cc3ccc(O)cc3)O4)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,[M-H]-,394843,394845,595.16684,38,45.0,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)cc4c3C(=O)C(O)(Cc3ccc(O)cc3)O4)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,7 +neg,test,1608,NEG-C010311,C[C@@H]1O[C@@H](O[C@@H]2C(=O)c3c(O)cc(O)cc3O[C@H]2c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O,[M-H]-,314531,314533,449.10894,85,60.0,C[C@@H]1O[C@@H](O[C@@H]2C(=O)c3c(O)cc(O)cc3O[C@H]2c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O,7 +neg,test,1609,NEG-C010317,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O,[M-H]-,403590,403592,623.19814,9,60.0,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3cc(O)c(O)cc3)O[C@H](CO)[C@H]2OC(=O)/C=C/c2cc(O)c(O)cc2)[C@H](O)[C@H](O)[C@H]1O,5 +neg,test,1610,NEG-C010320,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](COC(=O)/C=C/c3ccc(O)c(O)c3)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,[M-H]-,403569,403571,623.19814,12,45.0,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3cc(O)c(O)cc3)O[C@H](COC(=O)/C=C/c3cc(O)c(O)cc3)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,5 +neg,test,1611,NEG-C010337,C[C@@H]1O[C@@H](O[C@H]2[C@@H](OC(=O)[C@]34CCC(C)(C)CC3C3=CCC5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(C(=O)O)C6CC[C@@]5(C)[C@]3(C)CC4)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O,[M-H]-,557122,557124,1205.55967,16,45.0,C[C@@H]1O[C@@H](O[C@H]2[C@@H](OC(=O)[C@]34CCC(C)(C)CC3C3=CCC5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(C(=O)O)C6CC[C@@]5(C)[C@]3(C)CC4)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O,3 +neg,test,1612,NEG-C010338,C[C@@H]1O[C@@H](O[C@H]2[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)[C@H](O)[C@H](O)[C@H]1OC(=O)/C=C/c1ccc(O)cc1,[M-H]-,406781,406783,653.20871,76,20.0,C[C@@H]1O[C@@H](O[C@H]2[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)[C@H](O)[C@H](O)[C@H]1OC(=O)/C=C/c1ccc(O)cc1,4 +neg,test,1613,NEG-C010356,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@](CO)(C(=O)O)C6CC[C@@]5(C)[C@]3(C)C[C@H]4O)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H]1O,[M-H]-,426416,426418,1237.5495,9,60.0,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@](CO)(C(=O)O)C6CC[C@@]5(C)[C@]3(C)C[C@H]4O)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H]1O,3 +neg,test,1614,NEG-C010381,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(O)c(O)c3)CC4=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,[M-H]-,394878,394880,595.16684,10,45.0,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(O)c(O)c3)CC4=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,5 +neg,test,1615,NEG-C010382,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(O)cc3)CC4=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,[M-H]-,394812,394814,579.17193,27,20.0,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(O)cc3)CC4=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,3 +neg,test,1616,NEG-C010383,C[C@@H]1O[C@@H](Oc2c(-c3cc(O)c(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O,[M-H]-,309570,309572,463.0882,16,60.0,C[C@@H]1O[C@@H](Oc2c(-c3cc(O)c(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O,6 +neg,test,1617,NEG-C010386,C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,[M-H]-,393925,393927,609.14611,77,20.0,C[C@@H]1O[C@@H](Oc2c(-c3cc(O)c(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,4 +neg,test,1618,NEG-C010388,C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](O)[C@H]1O,[M-H]-,397762,397764,599.10424,23,60.0,C[C@@H]1O[C@@H](Oc2c(-c3cc(O)c(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](O)[C@H]1O,4 +neg,test,1619,NEG-C010395,C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](OC(=O)/C=C/c2ccc(O)cc2)[C@H]1OC(=O)/C=C/c1ccc(O)cc1,[M-H]-,499430,499432,723.17193,60,20.0,C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](OC(=O)/C=C/c2ccc(O)cc2)[C@H]1OC(=O)/C=C/c1ccc(O)cc1,7 +neg,test,1620,NEG-C010396,C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O,[M-H]-,393748,393750,593.15119,3,20.0,C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O,7 +neg,test,1621,NEG-C010397,C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O[C@@H]2O[C@H](COC(=O)/C=C/c3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O,[M-H]-,415808,415810,739.18797,11,30.0,C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O[C@@H]2O[C@H](COC(=O)/C=C/c3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O,4 +neg,test,1622,NEG-C010401,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,[M-H]-,309335,309337,431.09837,5,20.0,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,7 +neg,test,1623,NEG-C010423,C[C@@]1(C(=O)O)CC[C@]2(C)CC[C@]3(C)C4=CC(=O)c5cc(O)c(O)cc5[C@]4(C)CC[C@@]3(C)[C@@H]2C1,[M-H]-,400329,400331,451.249,18,20.0,C[C@@]1(C(=O)O)CC[C@]2(C)CC[C@]3(C)C4=CC(=O)c5cc(O)c(O)cc5[C@]4(C)CC[C@@]3(C)[C@@H]2C1,4 +neg,test,1624,NEG-C010429,C[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn4cc(C#N)cn4)CC[C@@H]32)C1,[M-H]-,382131,382133,408.26565,51,20.0,C[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn4cc(C#N)cn4)CC[C@@H]32)C1,5 +neg,test,1625,NEG-C010448,C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,[M-H]-,389958,389960,448.30685,10,20.0,C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,11 +neg,test,1626,NEG-C010450,C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,[M-H]-,390145,390147,482.29457,22,20.0,C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,5 +neg,test,1627,NEG-C010457,C[C@H](CCC(=O)O)C[C@H](C)C[C@H](C)C(=O)/C=C(\O)[C@H](C)C[C@H](C)C/C=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)C[C@@H]1CC[C@@](C)([C@H]2CC[C@@](C)([C@@H](C)O)O2)O1,[M-H]-,556002,556004,707.51036,6,60.0,C[C@H](CCC(=O)O)C[C@H](C)C[C@H](C)C(=O)/C=C(\O)[C@H](C)C[C@H](C)C/C=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)C[C@@H]1CC[C@@](C)([C@H]2CC[C@@](C)([C@@H](C)O)O2)O1,3 +neg,test,1628,NEG-C010464,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,[M-H]-,372886,372888,391.28538,5,20.0,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,18 +neg,test,1629,NEG-C010467,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,[M-H]-,372871,372873,391.28538,4,20.0,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,4 +neg,test,1630,NEG-C010475,C[C@H](CCOc1cccc(CC(=O)O)c1)N(Cc1cccc(C(F)(F)F)c1Cl)CC(c1ccccc1)c1ccccc1,[M-H]-,413688,413690,594.20283,9,20.0,C[C@H](CCOc1cccc(CC(=O)O)c1)N(Cc1c(Cl)c(C(F)(F)F)ccc1)CC(c1ccccc1)c1ccccc1,7 +neg,test,1631,NEG-C010477,C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C,[M-H]-,428004,428006,1285.6434,3,45.0,C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C,2 +neg,test,1632,NEG-C010479,C[C@H](CN(C)C)Oc1nc(Nc2cc3cccc(Cl)c3cn2)cnc1C#N,[M-H]-,248434,248436,381.12361,7,45.0,C[C@H](CN(C)C)Oc1nc(Nc2ncc3c(Cl)cccc3c2)cnc1C#N,4 +neg,test,1633,NEG-C010488,C[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O,[M-H]-,29343,29345,235.10882,11,60.0,C[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O,7 +neg,test,1634,NEG-C010498,C[C@H](NC(=O)C1CCN(C)C(=O)C1)c1nc2ccccc2[nH]1,[M-H]-,519086,519088,299.15135,10,20.0,C[C@H](NC(=O)C1CCN(C)C(=O)C1)c1nc2ccccc2[nH]1,7 +neg,test,1635,NEG-C010500,C[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O,[M-H]-,436098,436100,217.083,5,60.0,C[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O,4 +neg,test,1636,NEG-C010503,C[C@H](NC(=O)CN)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O,[M-H]-,556044,556046,871.37443,21,60.0,C[C@H](NC(=O)CN)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O,3 +neg,test,1637,NEG-C010506,C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1,[M-H]-,547298,547300,431.17879,31,20.0,C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1,4 +neg,test,1638,NEG-C010510,C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)O,[M-H]-,508424,508426,285.1456,22,30.0,C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)O,7 +neg,test,1639,NEG-C010525,C[C@H](NP(=O)(OC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@@H]1O)Oc1cccc2ccccc12)C(=O)OCc1ccccc1,[M-H]-,402379,402381,612.15527,10,60.0,C[C@H](NP(=O)(OC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@@H]1O)Oc1cccc2ccccc12)C(=O)OCc1ccccc1,7 +neg,test,1640,NEG-C010529,C[C@H](Nc1cc(-c2cnn(C)c2)cc(Nc2cnccn2)n1)c1ccc(F)cc1,[M-H]-,308362,308364,388.16915,13,20.0,C[C@H](Nc1cc(-c2cn(C)nc2)cc(Nc2nccnc2)n1)c1ccc(F)cc1,3 +neg,test,1641,NEG-C010549,C[C@H](Oc1ccc2ccccc2c1)C(=O)O,[M-H]-,39041,39043,215.07137,15,20.0,C[C@H](Oc1cc2ccccc2cc1)C(=O)O,7 +neg,test,1642,NEG-C010554,C[C@H](c1ccnc(Nc2nc3ccc(-c4cc(N(C)C)ncn4)cc3[nH]2)c1)N1CCN(C(=O)CC(F)(F)F)CC1,[M-H]-,393115,393117,552.24526,73,20.0,C[C@H](c1cc(Nc2nc3c(cc(-c4cc(N(C)C)ncn4)cc3)[nH]2)ncc1)N1CCN(C(=O)CC(F)(F)F)CC1,4 +neg,test,1643,NEG-C010556,C[C@H]1C(=O)N2c3ccccc3[C@@]3(O)C[C@@H]4C(=O)N[C@](C)(c5nc6ccccc6c(=O)n54)N1[C@@H]23,[M-H]-,363221,363223,442.15208,20,60.0,C[C@H]1C(=O)N2c3ccccc3[C@@]3(O)C[C@@H]4C(=O)N[C@](C)(c5nc6ccccc6c(=O)n54)N1[C@@H]23,4 +neg,test,1644,NEG-C010564,C[C@H]1CN(C(=O)CCc2c[nH]c3ccccc23)C[C@@H]1C(=O)O,[M-H]-,179760,179762,299.14012,19,60.0,C[C@H]1CN(C(=O)CCc2c[nH]c3ccccc23)C[C@@H]1C(=O)O,7 +neg,test,1645,NEG-C010570,C[C@H]1CN(c2ncnc3nc[nH]c23)CCN1S(C)(=O)=O,[M-H]-,17729,17731,295.09827,39,20.0,C[C@H]1CN(c2c3[nH]cnc3ncn2)CCN1S(C)(=O)=O,4 +neg,test,1646,NEG-C010571,C[C@H]1CNC(=O)c2cnn3ccc(nc23)N[C@H](C)c2cc(F)ccc2O1,[M-H]-,209769,209771,354.13718,60,20.0,C[C@H]1CNC(=O)c2c3nc(ccn3nc2)N[C@H](C)c2c(ccc(F)c2)O1,4 +neg,test,1647,NEG-C010572,C[C@H]1COCCN1c1nc(NCc2cccnc2C(F)(F)F)c2cccnc2n1,[M-H]-,533290,533292,403.14997,7,20.0,C[C@H]1COCCN1c1nc(NCc2c(C(F)(F)F)nccc2)c2cccnc2n1,4 +neg,test,1648,NEG-C010573,C[C@H]1CO[C@@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12,[M-H]-,243098,243100,404.10635,4,20.0,C[C@H]1CO[C@@H]2Cn3cc(C(=O)NCc4c(F)cc(F)cc4)c(=O)c(O)c3C(=O)N12,15 +neg,test,1649,NEG-C010574,C[C@H]1C[C@@H](n2c(Nc3ccc(OC(F)(F)F)cc3)nc3cc(CCC(=O)O)ccc32)CC(C)(C)C1,[M-H]-,387137,387139,488.21665,22,60.0,C[C@H]1C[C@@H](n2c(Nc3ccc(OC(F)(F)F)cc3)nc3c2ccc(CCC(=O)O)c3)CC(C)(C)C1,5 +neg,test,1650,NEG-C010580,C[C@H]1Cc2c(C(=O)N3CCC(c4c[nH]c5ncccc45)CC3)n[nH]c2[C@@H](C)O1,[M-H]-,320507,320509,378.19355,61,20.0,C[C@H]1Cc2c([nH]nc2C(=O)N2CCC(c3c[nH]c4ncccc34)CC2)[C@@H](C)O1,4 +neg,test,1651,NEG-C010593,C[C@H]1O[C@@H](O[C@H]2[C@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)O[C@@H](CO)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,[M-H]-,393691,393693,593.15119,15,60.0,C[C@H]1O[C@@H](O[C@H]2[C@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)O[C@@H](CO)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,7 +neg,test,1652,NEG-C010598,C[C@H]1[C@H](C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C(=O)O)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@H]12,[M-H]-,421030,421032,809.43289,9,20.0,C[C@H]1[C@H](C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C(=O)O)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@H]12,3 +neg,test,1653,NEG-C010611,C[C@]1(C(=O)N(CCCC(=O)O)Cc2cccc(Cl)c2)CCN1C(=O)c1csc2ccccc12,[M-H]-,376475,376477,483.11508,6,60.0,C[C@]1(C(=O)N(CCCC(=O)O)Cc2cc(Cl)ccc2)CCN1C(=O)c1csc2ccccc12,4 +neg,test,1654,NEG-C010612,C[C@]1(C(=O)NS(=O)(=O)Cc2cccc(Cl)c2)C[C@H]2CC[C@@H]1O2,[M-H]-,458607,458609,342.05723,19,60.0,C[C@]1(C(=O)NS(=O)(=O)Cc2cc(Cl)ccc2)C[C@H]2CC[C@@H]1O2,7 +neg,test,1655,NEG-C010613,C[C@]1(C(=O)O)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1,[M-H]-,556086,556088,837.39142,28,60.0,C[C@]1(C(=O)O)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1,5 +neg,test,1656,NEG-C010628,C[C@]12C=CC(=O)N[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)Nc3cc(C(F)(F)F)ccc3C(F)(F)F)CC[C@@H]12,[M-H]-,552158,552160,527.21387,44,20.0,C[C@]12C=CC(=O)N[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)Nc3c(C(F)(F)F)ccc(C(F)(F)F)c3)CC[C@@H]12,12 +neg,test,1657,NEG-C010636,C[C@]12CC[C@@H]3c4ccc(OS(=O)(=O)O)cc4CC[C@H]3[C@@H]1CCC2=O,[M-H]-,226631,226633,349.11152,14,60.0,C[C@]12CC[C@@H]3c4c(cc(OS(=O)(=O)O)cc4)CC[C@H]3[C@@H]1CCC2=O,36 +neg,test,1658,NEG-C010641,C[S+]([O-])CCC(N)C(=O)O,[M-H]-,426893,426895,164.03869,12,20.0,C[S+]([O-])CCC(N)C(=O)O,3 +neg,test,1659,NEG-C010650,C[S+]([O-])c1cccc(NS(=O)(=O)c2ccc(F)c3ncccc23)c1,[M-H]-,119176,119178,363.02789,4,30.0,C[S+]([O-])c1cccc(NS(=O)(=O)c2ccc(F)c3ncccc23)c1,4 +neg,test,1660,NEG-C010657,Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NCC(O)CN1CCOCC1,[M-H]-,492747,492749,441.19436,30,60.0,Cc1c(C(=O)NCC(O)CN2CCOCC2)c(C)c(/C=C2\C(=O)Nc3c2cc(F)cc3)[nH]1,4 +neg,test,1661,NEG-C010660,Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)N[C@H]1CCN(C(=O)N(C)C)C1,[M-H]-,355614,355616,438.19469,6,20.0,Cc1c(C(=O)N[C@H]2CCN(C(=O)N(C)C)C2)c(C)c(/C=C2\C(=O)Nc3c2cc(F)cc3)[nH]1,7 +neg,test,1662,NEG-C010665,Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NCC(C)N1CCN(C)CC1,[M-H]-,272057,272059,358.22485,57,20.0,Cc1c(CCC(=O)NCC(C)N2CCN(C)CC2)c(C)c(C#N)c(=O)[nH]1,5 +neg,test,1663,NEG-C010666,Cc1[nH]c(=O)c(C#N)c(C)c1CSc1nnc(-c2ccccc2)n1Cc1ccccc1,[M-H]-,363317,363319,426.13941,32,20.0,Cc1c(CSc2nnc(-c3ccccc3)n2Cc2ccccc2)c(C)c(C#N)c(=O)[nH]1,3 +neg,test,1664,NEG-C010670,Cc1[nH]c(=O)c(C(=O)O)cc1-c1ccccc1,[M-H]-,37431,37433,228.06662,31,60.0,Cc1c(-c2ccccc2)cc(C(=O)O)c(=O)[nH]1,7 +neg,test,1665,NEG-C010677,Cc1[nH]c(SCc2ccccc2F)nc(=O)c1CC(=O)N1CCc2ccccc2C1,[M-H]-,350741,350743,422.1344,6,20.0,Cc1[nH]c(SCc2ccccc2F)nc(=O)c1CC(=O)N1CCc2ccccc2C1,4 +neg,test,1666,NEG-C010678,Cc1[nH]c2c(C)cccc2c(=O)c1CN1CC2(C)CC1CC(C)(C)C2,[M-H]-,344996,344998,337.22854,3,20.0,Cc1[nH]c2c(C)cccc2c(=O)c1CN1CC2(C)CC1CC(C)(C)C2,9 +neg,test,1667,NEG-C010680,Cc1[nH]c2c(ccc3ccccc32)c(=O)c1CN1CC(C)OC(C)C1,[M-H]-,317440,317442,335.1765,6,60.0,Cc1c(CN2CC(C)OC(C)C2)c(=O)c2c([nH]1)c1ccccc1cc2,9 +neg,test,1668,NEG-C010681,Cc1[nH]c2cc(=O)[nH]n2c(=O)c1CCC(=O)N[C@H](CO)C(C)C,[M-H]-,111224,111226,321.15683,3,20.0,Cc1c(CCC(=O)N[C@H](CO)C(C)C)c(=O)n2[nH]c(=O)cc2[nH]1,0 +neg,test,1669,NEG-C010694,Cc1[nH]c2ccccc2c1C1CCC(=O)N1Cc1ccccc1,[M-H]-,282108,282110,303.15029,10,20.0,Cc1[nH]c2ccccc2c1C1CCC(=O)N1Cc1ccccc1,4 +neg,test,1670,NEG-C010696,Cc1[nH]c2ccccc2c1CC(=O)NC(CC(C)C)c1nnc2ccccn12,[M-H]-,339937,339939,374.19863,4,20.0,Cc1c(CC(=O)NC(CC(C)C)c2nnc3ccccn23)c2ccccc2[nH]1,0 +neg,test,1671,NEG-C010698,Cc1[nH]c2ccccc2c1C[C@H](NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](C)C(=O)O,[M-H]-,322353,322355,425.19428,6,20.0,Cc1c(C[C@H](NC(=O)[C@@H](N)Cc2cnc[nH]2)C(=O)N[C@@H](C)C(=O)O)c2ccccc2[nH]1,4 +neg,test,1672,NEG-C010699,Cc1[nH]c2ccccc2c1Cc1nc2ccccc2n1CC(C)O,[M-H]-,538916,538918,318.16119,8,60.0,Cc1[nH]c2ccccc2c1Cc1nc2ccccc2n1CC(C)O,7 +neg,test,1673,NEG-C010701,Cc1[nH]c2ccccc2c1SCC(=O)Nc1ccc(F)cc1,[M-H]-,522232,522234,313.08164,23,60.0,Cc1[nH]c2ccccc2c1SCC(=O)Nc1ccc(F)cc1,7 +neg,test,1674,NEG-C010712,Cc1[nH]nc(-c2ccc(Cl)cc2)c1CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,[M-H]-,349668,349670,435.12294,16,30.0,Cc1c(CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c(-c2ccc(Cl)cc2)n[nH]1,4 +neg,test,1675,NEG-C010731,Cc1[nH]nc2ncc(C(=O)Nc3ccc(Oc4ccncc4)c(Cl)c3)cc12,[M-H]-,239190,239192,378.07633,10,20.0,Cc1c2cc(C(=O)Nc3cc(Cl)c(Oc4ccncc4)cc3)cnc2n[nH]1,7 +neg,test,1676,NEG-C010734,Cc1[nH]ncc1C(=O)N1CCCC1c1cccnc1,[M-H]-,66917,66919,255.12514,8,20.0,Cc1c(C(=O)N2CCCC2c2cnccc2)cn[nH]1,4 +neg,test,1677,NEG-C010741,Cc1[nH]ncc1CNC(=O)NC1CCC(c2ccccc2)CC1,[M-H]-,476048,476050,311.18774,5,60.0,Cc1c(CNC(=O)NC2CCC(c3ccccc3)CC2)cn[nH]1,4 +neg,test,1678,NEG-C010758,Cc1c(Br)cc(NCC(=O)N/N=C/c2cc([N+](=O)[O-])ccc2O)cc1Br,[M-H]-,119704,119706,482.9309,82,20.0,Cc1c(Br)cc(NCC(=O)N/N=C/c2c(O)ccc([N+](=O)[O-])c2)cc1Br,4 +neg,test,1679,NEG-C010763,Cc1c(C#N)cccc1C(=O)Nc1cn[nH]c1-c1ccccc1F,[M-H]-,199061,199063,319.10006,16,20.0,Cc1c(C#N)cccc1C(=O)Nc1c(-c2ccccc2F)[nH]nc1,7 +neg,test,1680,NEG-C010768,Cc1c(C(=O)N2CCCC2c2cccn2C)cccc1S(N)(=O)=O,[M-H]-,183609,183611,346.12309,28,60.0,Cc1c(C(=O)N2CCCC2c2cccn2C)cccc1S(N)(=O)=O,7 +neg,test,1681,NEG-C010774,Cc1c(C(=O)NC2CCC(=O)NC2=O)cccc1[N+](=O)[O-],[M-H]-,40592,40594,290.07825,39,60.0,Cc1c(C(=O)NC2CCC(=O)NC2=O)cccc1[N+](=O)[O-],7 +neg,test,1682,NEG-C010792,Cc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cn(CCO)c1-c1ccccc1C(F)(F)F,[M-H]-,489492,489494,465.11014,19,45.0,Cc1c(-c2ccccc2C(F)(F)F)n(CCO)cc1C(=O)Nc1ccc(S(C)(=O)=O)cc1,11 +neg,test,1683,NEG-C010794,Cc1c(C(=O)Nc2cccc(C(=O)Nc3ccncc3)c2)cnn1-c1ccc(=O)[nH]n1,[M-H]-,304460,304462,414.13201,17,60.0,Cc1c(C(=O)Nc2cccc(C(=O)Nc3ccncc3)c2)cnn1-c1n[nH]c(=O)cc1,7 +neg,test,1684,NEG-C010805,Cc1c(C(=O)O)cnc2ccnn12,[M-H]-,437994,437996,176.04655,33,20.0,Cc1c(C(=O)O)cnc2ccnn12,7 +neg,test,1685,NEG-C010829,Cc1c(C)c2ccc(OC(C)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)c(C)c2oc1=O,[M-H]-,385248,385250,461.17181,54,20.0,Cc1c(C)c2c(oc1=O)c(C)c(OC(C)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)O)cc2,4 +neg,test,1686,NEG-C010857,Cc1c(CCC(=O)N[C@H](CSCc2ccccc2)C(=O)O)c(=O)oc2c(C)c(O)ccc12,[M-H]-,366876,366878,454.13298,91,20.0,Cc1c(CCC(=O)N[C@H](CSCc2ccccc2)C(=O)O)c(=O)oc2c1ccc(O)c2C,7 +neg,test,1687,NEG-C010860,Cc1c(CCC(=O)O)ccc(OCc2cc(Cl)cc3c2OC(C)(C)C3)c1C,[M-H]-,339027,339029,387.13686,43,20.0,Cc1c(CCC(=O)O)ccc(OCc2cc(Cl)cc3c2OC(C)(C)C3)c1C,4 +neg,test,1688,NEG-C010863,Cc1c(CNC(=O)C2CCN(C)C(=O)C2)oc2ccc(F)cc12,[M-H]-,174735,174737,317.1307,10,20.0,Cc1c(CNC(=O)C2CCN(C)C(=O)C2)oc2c1cc(F)cc2,4 +neg,test,1689,NEG-C010866,Cc1c(CNc2ncnc3ccc(F)cc23)cnn1C,[M-H]-,61337,61339,270.11605,3,20.0,Cc1c(CNc2c3cc(F)ccc3ncn2)cnn1C,4 +neg,test,1690,NEG-C010876,Cc1c(Cl)c(C(=O)NNC(=S)Nc2ccc(F)cc2)nn1C,[M-H]-,39398,39400,340.04406,7,20.0,Cc1c(Cl)c(C(=O)NNC(=S)Nc2ccc(F)cc2)nn1C,7 +neg,test,1691,NEG-C010878,Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)NCC1CCCO1,[M-H]-,505809,505811,324.07321,4,20.0,Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)NCC1CCCO1,6 +neg,test,1692,NEG-C010880,Cc1c(Cl)c(C(F)F)nn1C(C)C(=O)O,[M-H]-,438717,438719,237.02479,31,20.0,Cc1c(Cl)c(C(F)F)nn1C(C)C(=O)O,7 +neg,test,1693,NEG-C010889,Cc1c(Cl)cccc1NC(=O)c1ccc(-n2ccnc2)nn1,[M-H]-,83403,83405,312.06576,7,30.0,Cc1c(Cl)cccc1NC(=O)c1ccc(-n2ccnc2)nn1,4 +neg,test,1694,NEG-C010890,Cc1c(Cl)cccc1NC(CC(=O)c1ccccc1)C(=O)O,[M-H]-,163666,163668,316.07459,12,20.0,Cc1c(Cl)cccc1NC(CC(=O)c1ccccc1)C(=O)O,4 +neg,test,1695,NEG-C010897,Cc1c(Cl)cnn1C(C)C(=O)O,[M-H]-,434109,434111,187.02798,8,20.0,Cc1c(Cl)cnn1C(C)C(=O)O,6 +neg,test,1696,NEG-C010901,Cc1c(F)cccc1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)[C@H]2CCCNC2)c1O,[M-H]-,534281,534283,440.08526,11,60.0,Cc1c(NC(=O)Nc2c(O)c(S(=O)(=O)[C@H]3CCCNC3)c(Cl)cc2)cccc1F,4 +neg,test,1697,NEG-C010913,Cc1c(NC(=O)NC(CCO)c2cccs2)nnn1Cc1ccccc1F,[M-H]-,216871,216873,388.1249,6,20.0,Cc1c(NC(=O)NC(CCO)c2cccs2)nnn1Cc1ccccc1F,7 +neg,test,1698,NEG-C010925,Cc1c(NC(=O)c2ccc3c(c2)CCO3)cccc1C(=O)N1CCOCC1,[M-H]-,542131,542133,365.15068,9,20.0,Cc1c(C(=O)N2CCOCC2)cccc1NC(=O)c1cc2c(cc1)OCC2,4 +neg,test,1699,NEG-C010933,Cc1c(O)c(C(=O)O)c(O)c2c1[C@H](C)[C@@H](C)OC2=O,[M-H]-,42689,42691,265.07176,17,20.0,Cc1c2c(c(O)c(C(=O)O)c1O)C(=O)O[C@H](C)[C@H]2C,7 +neg,test,1700,NEG-C010951,Cc1c(OCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)ccc2c3c(c(=O)oc12)CCC3,[M-H]-,384171,384173,459.15616,9,30.0,Cc1c2oc(=O)c3c(CCC3)c2ccc1OCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,7 +neg,test,1701,NEG-C010955,Cc1c(OCC(F)(F)F)ccnc1C[S@@+]([O-])c1nc2ccccc2[nH]1,[M-H]-,120469,120471,368.06861,15,20.0,Cc1c(OCC(F)(F)F)ccnc1C[S@@+]([O-])c1nc2ccccc2[nH]1,4 +neg,test,1702,NEG-C010961,Cc1c(Sc2nc3ccccc3s2)c(=O)[nH]c2cc3c(cc12)OCO3,[M-H]-,198411,198413,367.02166,12,20.0,Cc1c(Sc2nc3ccccc3s2)c(=O)[nH]c2cc3c(cc12)OCO3,4 +neg,test,1703,NEG-C010967,Cc1c[nH]c(/C=C2\C(=O)Nc3ccccc32)c1CCC(=O)O,[M-H]-,164751,164753,295.10882,3,60.0,Cc1c[nH]c(/C=C2\C(=O)Nc3ccccc23)c1CCC(=O)O,4 +neg,test,1704,NEG-C010968,Cc1c[nH]c(=O)c(CNC(=O)NC2CCN(CC(F)(F)F)C2)c1,[M-H]-,454924,454926,331.13873,11,30.0,Cc1c[nH]c(=O)c(CNC(=O)NC2CCN(CC(F)(F)F)C2)c1,7 +neg,test,1705,NEG-C010972,Cc1c[nH]cc(C(=O)O)c1=O,[M-H]-,433353,433355,152.03532,11,20.0,Cc1c[nH]cc(C(=O)O)c1=O,7 +neg,test,1706,NEG-C010974,Cc1cc(-c2c(C)sc(C)c2S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)n[nH]1,[M-H]-,288817,288819,449.08782,44,20.0,Cc1cc(-c2c(C)sc(C)c2S(=O)(=O)N2CCN(c3cc(Cl)ccc3)CC2)n[nH]1,6 +neg,test,1707,NEG-C010998,Cc1cc(-c2nnc(C3CCC3)o2)c(C)n1CC(=O)NCc1ccccc1C(F)(F)F,[M-H]-,490095,490097,431.17003,15,60.0,Cc1cc(-c2nnc(C3CCC3)o2)c(C)n1CC(=O)NCc1ccccc1C(F)(F)F,4 +neg,test,1708,NEG-C011010,Cc1cc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)C2c2ccncc2)ccc1OCc1ccccc1,[M-H]-,408849,408851,526.23474,35,60.0,Cc1c(OCc2ccccc2)ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)C2c2ccncc2)c1,4 +neg,test,1709,NEG-C011014,Cc1cc(=O)[nH]c(-c2cccc(NC(=O)c3cn(CCCC#N)nn3)c2)n1,[M-H]-,528905,528907,362.1371,146,20.0,Cc1cc(=O)[nH]c(-c2cc(NC(=O)c3cn(CCCC#N)nn3)ccc2)n1,7 +neg,test,1710,NEG-C011018,Cc1cc(=O)[nH]c(N2CCCC(Nc3cnccn3)C2)n1,[M-H]-,72525,72527,285.14693,24,20.0,Cc1cc(=O)[nH]c(N2CCCC(Nc3nccnc3)C2)n1,4 +neg,test,1711,NEG-C011024,Cc1cc(=O)[nH]cc1C(=O)O,[M-H]-,433387,433389,152.03532,8,15.0,Cc1cc(=O)[nH]cc1C(=O)O,4 +neg,test,1712,NEG-C011030,Cc1cc(=O)c(OCC(=O)Nc2ccc3nc(CO)[nH]c3c2)cn1C,[M-H]-,172737,172739,341.12553,3,20.0,Cc1cc(=O)c(OCC(=O)Nc2ccc3nc(CO)[nH]c3c2)cn1C,4 +neg,test,1713,NEG-C011032,Cc1cc(=O)c(OCc2ccccc2F)cn1CC(=O)NC(C)C,[M-H]-,474686,474688,331.14634,17,60.0,Cc1cc(=O)c(OCc2ccccc2F)cn1CC(=O)NC(C)C,7 +neg,test,1714,NEG-C011036,Cc1cc(=O)c2c(O)cc(O)cc2o1,[M-H]-,8671,8673,191.03498,53,60.0,Cc1cc(=O)c2c(O)cc(O)cc2o1,4 +neg,test,1715,NEG-C011042,Cc1cc(=O)n(CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c2ccccc12,[M-H]-,350028,350030,402.14593,40,30.0,Cc1cc(=O)n(CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c2ccccc12,4 +neg,test,1716,NEG-C011043,Cc1cc(=O)n2c(n1)SCC2CC(=O)Nc1ccc(F)c(F)c1,[M-H]-,85458,85460,336.06238,15,30.0,Cc1cc(=O)n2c(n1)SCC2CC(=O)Nc1ccc(F)c(F)c1,4 +neg,test,1717,NEG-C011052,Cc1cc(=O)nc(SCC(=O)N2CCN(c3ccccc3)CC2)[nH]1,[M-H]-,524920,524922,343.12342,89,20.0,Cc1cc(=O)nc(SCC(=O)N2CCN(c3ccccc3)CC2)[nH]1,4 +neg,test,1718,NEG-C011055,Cc1cc(=O)nc(SCC(=O)c2cccc3ccccc23)[nH]1,[M-H]-,465814,465816,309.07032,19,20.0,Cc1cc(=O)nc(SCC(=O)c2cccc3ccccc23)[nH]1,7 +neg,test,1719,NEG-C011059,Cc1cc(=O)oc2c(C)c(OCc3n[nH]c(=S)o3)ccc12,[M-H]-,509077,509079,303.0445,33,20.0,Cc1cc(=O)oc2c(C)c(OCc3n[nH]c(=S)o3)ccc12,9 +neg,test,1720,NEG-C011071,Cc1cc(=O)oc2cc(O)c(O)cc12,[M-H]-,8656,8658,191.03498,96,20.0,Cc1cc(=O)oc2cc(O)c(O)cc12,7 +neg,test,1721,NEG-C011075,Cc1cc(=O)oc2cc(OC(C)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)ccc12,[M-H]-,363818,363820,433.14051,4,30.0,Cc1cc(=O)oc2c1ccc(OC(C)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)O)c2,7 +neg,test,1722,NEG-C011080,Cc1cc(Br)c(S(=O)(=O)Nc2ccncc2)cc1C,[M-H]-,39114,39116,338.98084,19,60.0,Cc1cc(Br)c(S(=O)(=O)Nc2ccncc2)cc1C,9 +neg,test,1723,NEG-C011083,Cc1cc(Br)ccc1NC(=O)C1CCN(C(=O)c2cccn2-c2cccnc2)CC1,[M-H]-,351783,351785,465.09316,3,20.0,Cc1c(NC(=O)C2CCN(C(=O)c3cccn3-c3cnccc3)CC2)ccc(Br)c1,7 +neg,test,1724,NEG-C011089,Cc1cc(C#N)c(=O)[nH]c1C(=O)NCCCC(C)C,[M-H]-,73364,73366,260.14045,9,20.0,Cc1c(C(=O)NCCCC(C)C)[nH]c(=O)c(C#N)c1,7 +neg,test,1725,NEG-C011094,Cc1cc(C(=O)N(CCC(=O)O)Cc2ccccc2)ncn1,[M-H]-,130939,130941,298.11971,36,20.0,Cc1cc(C(=O)N(CCC(=O)O)Cc2ccccc2)ncn1,4 +neg,test,1726,NEG-C011097,Cc1cc(C(=O)N2CC(C(=O)Nc3ccc(F)c(Cl)c3)C2)no1,[M-H]-,85159,85161,336.05567,16,30.0,Cc1cc(C(=O)N2CC(C(=O)Nc3cc(Cl)c(F)cc3)C2)no1,9 +neg,test,1727,NEG-C011100,Cc1cc(C(=O)N2CCC(CO)(c3ccccc3)C2)c2c(C)[nH]nc2n1,[M-H]-,287532,287534,349.167,8,20.0,Cc1nc2n[nH]c(C)c2c(C(=O)N2CCC(CO)(c3ccccc3)C2)c1,4 +neg,test,1728,NEG-C011102,Cc1cc(C(=O)N2CCC(NC(=O)c3ccccc3C)CC2)n[nH]1,[M-H]-,225140,225142,325.167,20,45.0,Cc1cc(C(=O)N2CCC(NC(=O)c3ccccc3C)CC2)n[nH]1,7 +neg,test,1729,NEG-C011105,Cc1cc(C(=O)N2CCC(c3nc(-c4ccccc4)n[nH]3)CC2)nn1C,[M-H]-,260629,260631,349.17823,22,20.0,Cc1cc(C(=O)N2CCC(c3nc(-c4ccccc4)n[nH]3)CC2)nn1C,5 +neg,test,1730,NEG-C011106,Cc1cc(C(=O)N2CCCC(C(=O)NC3CC3)C2)c2[nH]ncc2c1,[M-H]-,225123,225125,325.167,96,20.0,Cc1cc(C(=O)N2CCCC(C(=O)NC3CC3)C2)c2[nH]ncc2c1,6 +neg,test,1731,NEG-C011111,Cc1cc(C(=O)N2CCCN(c3ccc(Cl)c(Cl)c3)CC2)n[nH]1,[M-H]-,133164,133166,351.07849,36,20.0,Cc1cc(C(=O)N2CCCN(c3cc(Cl)c(Cl)cc3)CC2)n[nH]1,4 +neg,test,1732,NEG-C011118,Cc1cc(C(=O)N2CCc3[nH]cnc3C2c2cccnc2)oc1C,[M-H]-,472839,472841,321.1357,16,20.0,Cc1c(C)oc(C(=O)N2CCc3c(nc[nH]3)C2c2cnccc2)c1,4 +neg,test,1733,NEG-C011119,Cc1cc(C(=O)N2Cc3ccccc3C[C@H]2C(N)=O)cc(=O)[nH]1,[M-H]-,167559,167561,310.11971,31,20.0,Cc1cc(C(=O)N2Cc3ccccc3C[C@H]2C(N)=O)cc(=O)[nH]1,7 +neg,test,1734,NEG-C011124,Cc1cc(C(=O)NC(C)C2CCCO2)cc(C)c1OCC(=O)O,[M-H]-,470750,470752,320.15035,38,20.0,Cc1cc(C(=O)NC(C)C2CCCO2)cc(C)c1OCC(=O)O,4 +neg,test,1735,NEG-C011128,Cc1cc(C(=O)NC2CC(n3cncn3)C2)ccc1F,[M-H]-,63795,63797,273.11571,9,15.0,Cc1c(F)ccc(C(=O)NC2CC(n3cncn3)C2)c1,4 +neg,test,1736,NEG-C011133,Cc1cc(C(=O)NC2CN(c3ncnc4ccsc34)C2)n(C)n1,[M-H]-,94553,94555,327.10335,9,20.0,Cc1cc(C(=O)NC2CN(c3ncnc4ccsc34)C2)n(C)n1,7 +neg,test,1737,NEG-C011135,Cc1cc(C(=O)NCC(C)(O)C(=O)O)c2c(C)noc2n1,[M-H]-,43725,43727,292.0939,51,30.0,Cc1cc(C(=O)NCC(C)(O)C(=O)O)c2c(C)noc2n1,7 +neg,test,1738,NEG-C011138,Cc1cc(C(=O)NCC(O)(c2ccoc2)c2cccs2)c(C)o1,[M-H]-,169640,169642,330.08055,11,15.0,Cc1cc(C(=O)NCC(O)(c2ccoc2)c2cccs2)c(C)o1,4 +neg,test,1739,NEG-C011160,Cc1cc(C(=O)NNC(=S)NC(=O)c2ccccc2I)n[nH]1,[M-H]-,38418,38420,427.96837,18,20.0,Cc1cc(C(=O)NNC(=S)NC(=O)c2ccccc2I)n[nH]1,7 +neg,test,1740,NEG-C011167,Cc1cc(C(=O)Nc2cc(Nc3ccc4c(/C=C/c5ccccn5)n[nH]c4c3)ccc2F)n(C)n1,[M-H]-,495536,495538,466.17971,49,20.0,Cc1nn(C)c(C(=O)Nc2c(F)ccc(Nc3cc4c(cc3)c(/C=C/c3ccccn3)n[nH]4)c2)c1,4 +neg,test,1741,NEG-C011172,Cc1cc(C(=O)Nc2ccc(OC(F)F)c(F)c2)nn1-c1ccccc1,[M-H]-,200030,200032,360.09654,8,20.0,Cc1cc(C(=O)Nc2cc(F)c(OC(F)F)cc2)nn1-c1ccccc1,4 +neg,test,1742,NEG-C011174,Cc1cc(C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)ccc1F,[M-H]-,213145,213147,361.10277,90,20.0,Cc1c(F)ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c1,7 +neg,test,1743,NEG-C011181,Cc1cc(C(=O)Nc2nc3c(C)ccc(C)c3s2)n(C(C)C)n1,[M-H]-,181351,181353,327.12851,16,60.0,Cc1cc(C(=O)Nc2nc3c(C)ccc(C)c3s2)n(C(C)C)n1,5 +neg,test,1744,NEG-C011194,Cc1cc(C(=O)O)c2c(C)nn(C)c2n1,[M-H]-,1453,1455,204.07785,71,20.0,Cc1cc(C(=O)O)c2c(C)nn(C)c2n1,4 +neg,test,1745,NEG-C011203,Cc1cc(C(=O)O)ccc1-c1ccc(/C=N/NC(=S)NCc2ccccc2)o1,[M-H]-,307293,307295,392.10744,14,30.0,Cc1c(-c2ccc(/C=N/NC(=S)NCc3ccccc3)o2)ccc(C(=O)O)c1,4 +neg,test,1746,NEG-C011222,Cc1cc(C(C)(C)C)cc(S(=O)(=O)Nc2ccc(C(=O)N3CCOCC3)cc2)c1C,[M-H]-,359219,359221,429.18535,117,20.0,Cc1cc(C(C)(C)C)cc(S(=O)(=O)Nc2ccc(C(=O)N3CCOCC3)cc2)c1C,7 +neg,test,1747,NEG-C011225,Cc1cc(C(F)(F)F)ccc1S(=O)(=O)NC1CCN(CC(=O)O)CC1,[M-H]-,458990,458992,379.09449,10,20.0,Cc1c(S(=O)(=O)NC2CCN(CC(=O)O)CC2)ccc(C(F)(F)F)c1,7 +neg,test,1748,NEG-C011236,Cc1cc(C(F)(F)F)nn1CCC(=O)O,[M-H]-,438756,438758,221.05434,37,20.0,Cc1cc(C(F)(F)F)nn1CCC(=O)O,7 +neg,test,1749,NEG-C011255,Cc1cc(C)c(/C=N/NC(=O)c2cccc(Cl)c2)c(C)c1,[M-H]-,467373,467375,299.09566,5,60.0,Cc1cc(C)c(/C=N/NC(=O)c2cccc(Cl)c2)c(C)c1,4 +neg,test,1750,NEG-C011258,Cc1cc(C)c(C#N)c(SCCC(=O)Nc2ccc(F)cc2)n1,[M-H]-,164225,164227,328.09253,8,20.0,Cc1cc(C)c(C#N)c(SCCC(=O)Nc2ccc(F)cc2)n1,6 +neg,test,1751,NEG-C011294,Cc1cc(C)c(NC(=O)CSc2nnc(COc3c(C)cccc3C)o2)c(C)c1,[M-H]-,339578,339580,410.15439,15,20.0,Cc1cc(C)c(NC(=O)CSc2nnc(COc3c(C)cccc3C)o2)c(C)c1,7 +neg,test,1752,NEG-C011303,Cc1cc(C)c(S(=O)(=O)N2CCN(CCC(=O)O)CC2)s1,[M-H]-,51193,51195,331.07917,14,30.0,Cc1cc(C)c(S(=O)(=O)N2CCN(CCC(=O)O)CC2)s1,4 +neg,test,1753,NEG-C011308,Cc1cc(C)c(S(=O)(=O)NCCC(O)c2cccn2C)cc1C,[M-H]-,192762,192764,335.14349,16,45.0,Cc1cc(C)c(S(=O)(=O)NCCC(O)c2cccn2C)cc1C,7 +neg,test,1754,NEG-C011310,Cc1cc(C)c(S(=O)(=O)Nc2cc3c4c(c2)C(C)C(=O)N4CCC3)c(C)c1,[M-H]-,317682,317684,383.14349,35,60.0,Cc1cc(C)c(S(=O)(=O)Nc2cc3c4c(c2)C(C)C(=O)N4CCC3)c(C)c1,4 +neg,test,1755,NEG-C011320,Cc1cc(C)c2[nH]cc(C(=O)O)c(=O)c2c1,[M-H]-,23146,23148,216.06662,14,60.0,Cc1cc(C)c2[nH]cc(C(=O)O)c(=O)c2c1,4 +neg,test,1756,NEG-C011321,Cc1cc(C)c2c(-n3cccc3)c(C(=O)O)sc2n1,[M-H]-,58032,58034,271.05467,5,15.0,Cc1cc(C)c2c(-n3cccc3)c(C(=O)O)sc2n1,9 +neg,test,1757,NEG-C011331,Cc1cc(C)c2cc(C(=O)O)sc2n1,[M-H]-,9712,9714,206.02812,9,20.0,Cc1cc(C)c2cc(C(=O)O)sc2n1,4 +neg,test,1758,NEG-C011335,Cc1cc(C)c2sc(NC(=O)c3ccc4ccccc4c3)nc2n1,[M-H]-,240410,240412,332.08631,6,20.0,Cc1cc(C)c2sc(NC(=O)c3ccc4ccccc4c3)nc2n1,3 +neg,test,1759,NEG-C011338,Cc1cc(C)cc(C(=O)N(NC(=O)c2ccc3c(c2C)CCCO3)C(C)(C)C)c1,[M-H]-,370157,370159,393.21837,10,20.0,Cc1cc(C)cc(C(=O)N(NC(=O)c2c(C)c3c(cc2)OCCC3)C(C)(C)C)c1,4 +neg,test,1760,NEG-C011343,Cc1cc(C)cc(C(=O)NCC(=O)NCc2ccccc2-n2ccnc2)c1,[M-H]-,313597,313599,361.167,13,30.0,Cc1cc(C)cc(C(=O)NCC(=O)NCc2ccccc2-n2ccnc2)c1,7 +neg,test,1761,NEG-C011368,Cc1cc(C)cc(NC(=O)NC2CCN(c3ccccc3)C2=O)c1,[M-H]-,255868,255870,322.1561,6,30.0,Cc1cc(C)cc(NC(=O)NC2CCN(c3ccccc3)C2=O)c1,7 +neg,test,1762,NEG-C011381,Cc1cc(C)cc(Nc2nccc(Nc3ccc(C(=O)O)cc3)n2)c1,[M-H]-,247034,247036,333.1357,15,30.0,Cc1cc(C)cc(Nc2nccc(Nc3ccc(C(=O)O)cc3)n2)c1,4 +neg,test,1763,NEG-C011388,Cc1cc(C)n(-c2cc(NCCNC(=O)c3sc(-c4ccccc4)nc3C)ncn2)n1,[M-H]-,336828,336830,432.1612,6,20.0,Cc1cc(C)n(-c2cc(NCCNC(=O)c3sc(-c4ccccc4)nc3C)ncn2)n1,7 +neg,test,1764,NEG-C011391,Cc1cc(C)n(-c2ccc(C(=O)Nc3ccc(O)cc3)cn2)n1,[M-H]-,466925,466927,307.12005,4,20.0,Cc1cc(C)n(-c2ccc(C(=O)Nc3ccc(O)cc3)cn2)n1,7 +neg,test,1765,NEG-C011392,Cc1cc(C)n(-c2ccc(C(=O)O)cc2F)n1,[M-H]-,449091,449093,233.07318,67,20.0,Cc1nn(-c2c(F)cc(C(=O)O)cc2)c(C)c1,7 +neg,test,1766,NEG-C011407,Cc1cc(C)n(CC(=O)NC[C@H]2CC[C@@H](c3ncn[nH]3)O2)n1,[M-H]-,76116,76118,303.1575,19,20.0,Cc1nn(CC(=O)NC[C@H]2CC[C@@H](c3ncn[nH]3)O2)c(C)c1,4 +neg,test,1767,NEG-C011419,Cc1cc(C)n(Cc2cccc(C(=O)Nc3c(C)n[nH]c3C)c2)n1,[M-H]-,221859,221861,322.16733,5,20.0,Cc1nn(Cc2cc(C(=O)Nc3c(C)[nH]nc3C)ccc2)c(C)c1,4 +neg,test,1768,NEG-C011424,Cc1cc(C)n2c1C=C1C=CC(CCC(=O)NCCN3CCN(C/C=C/C(=O)N4CCCC(n5nc(-c6ccc(Oc7ccccc7)cc6)c6c(N)ncnc65)C4)CC3)=[N+]1[B-]2(F)F,[M-H]-,422842,422844,854.42429,10,20.0,Cc1c2C=C3C=CC(CCC(=O)NCCN4CCN(C/C=C/C(=O)N5CCCC(n6nc(-c7ccc(Oc8ccccc8)cc7)c7c(N)ncnc76)C5)CC4)=[N+]3[B-](F)(F)n2c(C)c1,2 +neg,test,1769,NEG-C011430,Cc1cc(C)n2nc(SCc3nnc(SCc4ccccc4)n3N)nc2n1,[M-H]-,173549,173551,397.10231,32,20.0,Cc1cc(C)n2nc(SCc3nnc(SCc4ccccc4)n3N)nc2n1,4 +neg,test,1770,NEG-C011438,Cc1cc(C)nc(NS(=O)(=O)c2ccc(Nc3nc(-c4sc(N)nc4C)cs3)cc2)n1,[M-H]-,250513,250515,472.06896,15,60.0,Cc1cc(C)nc(NS(=O)(=O)c2ccc(Nc3nc(-c4c(C)nc(N)s4)cs3)cc2)n1,4 +neg,test,1771,NEG-C011440,Cc1cc(C)nc(SCC(=O)Nc2ncc(Cc3cccc(OCc4cn(Cc5ccccc5)nn4)c3)s2)n1,[M-H]-,398298,398300,556.15949,14,20.0,Cc1cc(C)nc(SCC(=O)Nc2ncc(Cc3cc(OCc4cn(Cc5ccccc5)nn4)ccc3)s2)n1,4 +neg,test,1772,NEG-C011445,Cc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)NCC(=O)NCC(F)(F)F,[M-H]-,544370,544372,554.04784,10,20.0,Cc1c(C(=O)NCC(=O)NCC(F)(F)F)ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c1,4 +neg,test,1773,NEG-C011468,Cc1cc(CSc2ccccc2C(=O)NCCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])on1,[M-H]-,306683,306685,479.10064,33,20.0,Cc1noc(CSc2ccccc2C(=O)NCCNc2c([N+](=O)[O-])cc(C(F)(F)F)cc2)c1,7 +neg,test,1774,NEG-C011470,Cc1cc(Cc2cc(C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1,[M-H]-,360324,360326,339.23295,5,20.0,Cc1cc(Cc2cc(C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1,7 +neg,test,1775,NEG-C011473,Cc1cc(Cl)cc(Cl)c1OCC(=O)Nc1[nH]ncc1C#N,[M-H]-,35785,35787,323.01081,28,30.0,Cc1cc(Cl)cc(Cl)c1OCC(=O)Nc1c(C#N)cn[nH]1,15 +neg,test,1776,NEG-C011485,Cc1cc(Cl)ccc1OCC(=O)NCCc1nc2ccccc2[nH]1,[M-H]-,208807,208809,342.10148,11,20.0,Cc1cc(Cl)ccc1OCC(=O)NCCc1nc2ccccc2[nH]1,7 +neg,test,1777,NEG-C011511,Cc1cc(F)cc(S(=O)(=O)N2CCOCC2C(=O)O)c1,[M-H]-,449786,449788,302.0504,37,60.0,Cc1cc(F)cc(S(=O)(=O)N2CCOCC2C(=O)O)c1,7 +neg,test,1778,NEG-C011513,Cc1cc(F)cc2[nH]c(C(=O)O)cc12,[M-H]-,7926,7928,192.04663,7,60.0,Cc1c2cc(C(=O)O)[nH]c2cc(F)c1,7 +neg,test,1779,NEG-C011514,Cc1cc(F)cc2c1CN(S(=O)(=O)c1ccc3[nH]c(=O)ccc3c1)CC2,[M-H]-,243479,243481,371.08712,24,45.0,Cc1cc(F)cc2c1CN(S(=O)(=O)c1cc3c(cc1)[nH]c(=O)cc3)CC2,7 +neg,test,1780,NEG-C011520,Cc1cc(F)ccc1NS(=O)(=O)c1cc(-c2cc(C(F)(F)F)on2)sc1C,[M-H]-,117362,117364,419.01527,23,45.0,Cc1cc(F)ccc1NS(=O)(=O)c1cc(-c2cc(C(F)(F)F)on2)sc1C,7 +neg,test,1781,NEG-C011526,Cc1cc(F)ccc1S(=O)(=O)NCCn1nc(-c2cccnc2)cc1C,[M-H]-,213300,213302,373.114,12,45.0,Cc1cc(F)ccc1S(=O)(=O)NCCn1nc(-c2cccnc2)cc1C,7 +neg,test,1782,NEG-C011530,Cc1cc(F)ccc1S(=O)(=O)Nc1ccc2c(c1)N(C(=O)c1cccs1)CCC2,[M-H]-,306721,306723,429.07484,18,60.0,Cc1cc(F)ccc1S(=O)(=O)Nc1ccc2c(c1)N(C(=O)c1cccs1)CCC2,3 +neg,test,1783,NEG-C011546,Cc1cc(N2CCC(CNS(=O)(=O)c3ccccc3)CC2)ccn1,[M-H]-,227839,227841,344.14382,10,45.0,Cc1cc(N2CCC(CNS(=O)(=O)c3ccccc3)CC2)ccn1,5 +neg,test,1784,NEG-C011547,Cc1cc(N2CCC(NC(=O)Nc3ccc(F)cc3)C2=O)ccc1F,[M-H]-,528541,528543,344.12161,11,60.0,Cc1cc(N2CCC(NC(=O)Nc3ccc(F)cc3)C2=O)ccc1F,7 +neg,test,1785,NEG-C011577,Cc1cc(NC(=O)CN(C)c2nc3c(F)cccc3s2)no1,[M-H]-,509469,509471,319.06705,3,15.0,Cc1cc(NC(=O)CN(C)c2nc3c(F)cccc3s2)no1,1 +neg,test,1786,NEG-C011583,Cc1cc(NC(=O)COC(=O)c2cccc(NC(=O)C(F)(F)F)c2)no1,[M-H]-,83585,83587,370.06563,10,30.0,Cc1cc(NC(=O)COC(=O)c2cc(NC(=O)C(F)(F)F)ccc2)no1,7 +neg,test,1787,NEG-C011585,Cc1cc(NC(=O)CSc2nc3cc(C)c(C)cc3[nH]2)no1,[M-H]-,94150,94152,315.09212,10,20.0,Cc1cc(NC(=O)CSc2nc3cc(C)c(C)cc3[nH]2)no1,12 +neg,test,1788,NEG-C011590,Cc1cc(NC(=O)Cc2ccc(F)c(Cl)c2)n(C2CCCCC2)n1,[M-H]-,220017,220019,348.12844,3,30.0,Cc1nn(C2CCCCC2)c(NC(=O)Cc2cc(Cl)c(F)cc2)c1,3 +neg,test,1789,NEG-C011594,Cc1cc(NC(=O)Cn2cnc3c(cnn3C)c2=O)n(Cc2ccccc2)n1,[M-H]-,250500,250502,376.15275,11,60.0,Cc1nn(Cc2ccccc2)c(NC(=O)Cn2cnc3c(cnn3C)c2=O)c1,7 +neg,test,1790,NEG-C011596,Cc1cc(NC(=O)Cn2cncn2)n(C(C)(C)C)n1,[M-H]-,31717,31719,261.14693,21,20.0,Cc1nn(C(C)(C)C)c(NC(=O)Cn2cncn2)c1,7 +neg,test,1791,NEG-C011601,Cc1cc(NC(=O)N2CCC(NC(=O)C3CCOCC3)CC2)on1,[M-H]-,152940,152942,335.17248,10,20.0,Cc1noc(NC(=O)N2CCC(NC(=O)C3CCOCC3)CC2)c1,6 +neg,test,1792,NEG-C011611,Cc1cc(NC(=O)NC2CCN(c3ccccn3)CC2)on1,[M-H]-,103715,103717,300.1466,8,20.0,Cc1noc(NC(=O)NC2CCN(c3ccccn3)CC2)c1,4 +neg,test,1793,NEG-C011613,Cc1cc(NC(=O)N[C@H]2Cc3ccccc3[C@H]2C)c(N(C)C)nn1,[M-H]-,228961,228963,324.18298,6,20.0,Cc1nnc(N(C)C)c(NC(=O)N[C@H]2Cc3ccccc3[C@H]2C)c1,7 +neg,test,1794,NEG-C011616,Cc1cc(NC(=O)Nc2ccc(N(C)C)cc2)c2cc(F)cc(F)c2n1,[M-H]-,245111,245113,355.13759,37,20.0,Cc1cc(NC(=O)Nc2ccc(N(C)C)cc2)c2cc(F)cc(F)c2n1,6 +neg,test,1795,NEG-C011618,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)C(C)C)no1,[M-H]-,183386,183388,314.15102,57,20.0,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)C(C)C)no1,4 +neg,test,1796,NEG-C011623,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2)no1,[M-H]-,280244,280246,348.13537,29,60.0,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2)no1,4 +neg,test,1797,NEG-C011625,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2Cl)no1,[M-H]-,537576,537578,382.09639,71,20.0,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2Cl)no1,4 +neg,test,1798,NEG-C011628,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2c(C)noc2C)no1,[M-H]-,219342,219344,403.10816,9,30.0,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2c(C)onc2C)no1,7 +neg,test,1799,NEG-C011640,Cc1cc(NC(=O)c2cccn(Cc3ccccc3C)c2=O)c2ccccc2n1,[M-H]-,362981,362983,382.1561,9,30.0,Cc1nc2ccccc2c(NC(=O)c2cccn(Cc3ccccc3C)c2=O)c1,4 +neg,test,1800,NEG-C011644,Cc1cc(NC(=O)c2ccncc2)ccc1NC(=O)c1ccccc1,[M-H]-,276663,276665,330.1248,31,60.0,Cc1cc(NC(=O)c2ccncc2)ccc1NC(=O)c1ccccc1,7 +neg,test,1801,NEG-C011654,Cc1cc(NC2CN(c3cc(C(F)(F)F)ccn3)C2)ncn1,[M-H]-,61073,61075,308.11285,21,20.0,Cc1cc(NC2CN(c3cc(C(F)(F)F)ccn3)C2)ncn1,7 +neg,test,1802,NEG-C011660,Cc1cc(NC[C@H]2CC[C@@H](c3ncn[nH]3)O2)nc(C2CC2)n1,[M-H]-,107161,107163,299.16258,31,45.0,Cc1cc(NC[C@H]2CC[C@@H](c3ncn[nH]3)O2)nc(C2CC2)n1,4 +neg,test,1803,NEG-C011663,Cc1cc(NCc2cccnc2)n2ncc(-c3ccc(Cl)cc3)c2n1,[M-H]-,240971,240973,348.10215,4,45.0,Cc1cc(NCc2cccnc2)n2ncc(-c3ccc(Cl)cc3)c2n1,2 +neg,test,1804,NEG-C011668,Cc1cc(NS(=O)(=O)c2ccc(N3CCCC3=O)cc2)no1,[M-H]-,64338,64340,320.07105,8,60.0,Cc1cc(NS(=O)(=O)c2ccc(N3CCCC3=O)cc2)no1,4 +neg,test,1805,NEG-C011690,Cc1cc(Nc2ncc3c(n2)N(C)C(=O)N(c2cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc2C)C3)n(C)n1,[M-H]-,391339,391341,549.19798,57,20.0,Cc1nn(C)c(Nc2ncc3CN(c4c(C)ccc(NC(=O)c5cc(C(F)(F)F)ccc5)c4)C(=O)N(C)c3n2)c1,7 +neg,test,1806,NEG-C011694,Cc1cc(O)c(C(C)C)cc1N=O,[M-H]-,3744,3746,178.08735,14,45.0,Cc1cc(O)c(C(C)C)cc1N=O,7 +neg,test,1807,NEG-C011698,Cc1cc(O)c(Cc2c(O)cc(C)c(C=O)c2O)c(O)c1C,[M-H]-,173616,173618,301.10815,22,30.0,Cc1cc(O)c(Cc2c(O)cc(C)c(C=O)c2O)c(O)c1C,7 +neg,test,1808,NEG-C011701,Cc1cc(O)c2c(=O)c3c(O)cc(O)c4c5c(O)cc(O)c6c(=O)c7c(O)cc(C)c8c1c2c(c34)c(c78)c65,[M-H]-,404880,404882,503.07724,33,75.0,Cc1cc(O)c2c(=O)c3c(O)cc(O)c4c5c(O)cc(O)c6c(=O)c7c(O)cc(C)c8c7c(c65)c(c34)c2c18,7 +neg,test,1809,NEG-C011702,Cc1cc(O)c2c(C)c(CC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)c(=O)oc2c1,[M-H]-,363828,363830,433.14051,150,20.0,Cc1cc(O)c2c(C)c(CC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)c(=O)oc2c1,7 +neg,test,1810,NEG-C011713,Cc1cc(O)cc(C)c1C=C1C(=O)N(Cc2ccccc2)C(=O)N(Cc2ccccc2)C1=O,[M-H]-,496634,496636,439.16633,17,60.0,Cc1cc(O)cc(C)c1C=C1C(=O)N(Cc2ccccc2)C(=O)N(Cc2ccccc2)C1=O,4 +neg,test,1811,NEG-C011721,Cc1cc(O)cc2c(=O)oc(CO)cc12,[M-H]-,504027,504029,205.05063,86,20.0,Cc1c2cc(CO)oc(=O)c2cc(O)c1,4 +neg,test,1812,NEG-C011727,Cc1cc(OC2CCN(C(=O)Nc3cccs3)CC2)cc(=O)n1C,[M-H]-,183684,183686,346.12309,14,60.0,Cc1cc(OC2CCN(C(=O)Nc3cccs3)CC2)cc(=O)n1C,15 +neg,test,1813,NEG-C011751,Cc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(c1)C(=O)c1cccc(O)c1C2=O,[M-H]-,309874,309876,415.10346,29,15.0,Cc1cc2c(C(=O)c3c(cccc3O)C2=O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1,4 +neg,test,1814,NEG-C011753,Cc1cc(Oc2ccncc2)ccc1NC(=O)NCC12CCC(CO)(CC1)OC2,[M-H]-,342175,342177,396.19288,14,20.0,Cc1c(NC(=O)NCC23CCC(CO)(CC2)OC3)ccc(Oc2ccncc2)c1,4 +neg,test,1815,NEG-C011758,Cc1cc(S(=O)(=O)N2CCC(OCC(=O)O)CC2)c(C)s1,[M-H]-,50822,50824,332.06319,50,30.0,Cc1cc(S(=O)(=O)N2CCC(OCC(=O)O)CC2)c(C)s1,4 +neg,test,1816,NEG-C011767,Cc1cc(S(=O)(=O)NCC(O)C(=O)O)sc1Cl,[M-H]-,558223,558225,297.96162,76,20.0,Cc1c(Cl)sc(S(=O)(=O)NCC(O)C(=O)O)c1,7 +neg,test,1817,NEG-C011774,Cc1cc(S(=O)(=O)NCc2nc(N(C)C)n[nH]2)ccc1Cl,[M-H]-,28963,28965,328.06405,17,60.0,Cc1c(Cl)ccc(S(=O)(=O)NCc2nc(N(C)C)n[nH]2)c1,7 +neg,test,1818,NEG-C011796,Cc1cc(Sc2ncn[nH]2)n2c(nc3ccccc32)c1C#N,[M-H]-,455860,455862,305.06149,9,20.0,Cc1cc(Sc2ncn[nH]2)n2c(nc3ccccc32)c1C#N,7 +neg,test,1819,NEG-C011806,Cc1cc2c(C(N)=O)cccc2n1-c1nc2c(c(NCc3ccccc3)n1)COCC2,[M-H]-,364837,364839,412.1779,94,20.0,Cc1cc2c(C(N)=O)cccc2n1-c1nc2c(COCC2)c(NCc2ccccc2)n1,7 +neg,test,1820,NEG-C011808,Cc1cc2c(F)c(Oc3ncnn4cc(OC[C@@H](C)O)c(C)c34)ccc2[nH]1,[M-H]-,248882,248884,369.13684,54,20.0,Cc1cc2c(ccc(Oc3ncnn4cc(OC[C@@H](C)O)c(C)c34)c2F)[nH]1,4 +neg,test,1821,NEG-C011822,Cc1cc2c(cc1CNC(=O)Cn1c(C(F)(F)F)nc3cc4c(cc31)OCCO4)OCCCO2,[M-H]-,350639,350641,476.14388,40,20.0,Cc1cc2c(cc1CNC(=O)Cn1c(C(F)(F)F)nc3cc4c(cc31)OCCO4)OCCCO2,4 +neg,test,1822,NEG-C011830,Cc1cc2c(cc1NC(=O)c1cccc(F)c1)N(C)S(=O)(=O)N2C,[M-H]-,126603,126605,348.08236,13,20.0,Cc1cc2c(cc1NC(=O)c1cccc(F)c1)N(C)S(=O)(=O)N2C,7 +neg,test,1823,NEG-C011837,Cc1cc2cc(CNC(=O)NC3CC(=O)N(c4ccc(Cl)cc4)C3)ccc2[nH]1,[M-H]-,310253,310255,395.12803,12,30.0,Cc1cc2cc(CNC(=O)NC3CC(=O)N(c4ccc(Cl)cc4)C3)ccc2[nH]1,7 +neg,test,1824,NEG-C011838,Cc1cc2cc(CNC(=O)Nc3ccc(Cl)cc3)ccc2n1C,[M-H]-,528996,528998,326.10656,3,20.0,Cc1cc2cc(CNC(=O)Nc3ccc(Cl)cc3)ccc2n1C,1 +neg,test,1825,NEG-C011839,Cc1cc2cc(CNC(=O)c3ccc(Br)cc3)ccc2[nH]1,[M-H]-,160906,160908,341.0295,4,20.0,Cc1cc2cc(CNC(=O)c3ccc(Br)cc3)ccc2[nH]1,2 +neg,test,1826,NEG-C011845,Cc1cc2ccccc2n1CC(=O)NC(CCO)C(=O)O,[M-H]-,99522,99524,289.11938,20,30.0,Cc1cc2ccccc2n1CC(=O)NC(CCO)C(=O)O,4 +neg,test,1827,NEG-C011846,Cc1cc2ccccc2n1CC(=O)N[C@@H](Cc1ccccc1)C(=O)O,[M-H]-,538395,538397,335.14012,27,30.0,Cc1cc2ccccc2n1CC(=O)N[C@@H](Cc1ccccc1)C(=O)O,7 +neg,test,1828,NEG-C011849,Cc1cc2n(n1)CCC(=O)N2CC(=O)O,[M-H]-,440176,440178,208.07277,16,30.0,Cc1nn2CCC(=O)N(CC(=O)O)c2c1,7 +neg,test,1829,NEG-C011855,Cc1cc2nc(SCC(=O)N3CCCCCC3)[nH]c2cc1C,[M-H]-,190706,190708,316.14891,23,20.0,Cc1cc2nc(SCC(=O)N3CCCCCC3)[nH]c2cc1C,5 +neg,test,1830,NEG-C011858,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C,[M-H]-,184160,184162,455.09734,19,20.0,Cc1cc2c(cc1C)n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c1nc(=O)[nH]c(=O)c-1n2,7 +neg,test,1831,NEG-C011859,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3OC(n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C,[M-H]-,395168,395170,784.14986,10,60.0,Cc1cc2c(cc1C)n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]1OC(n3cnc4c(N)ncnc43)[C@H](O)[C@@H]1O)c1nc(=O)[nH]c(=O)c-1n2,12 +neg,test,1832,NEG-C011870,Cc1cc2ncc3c(n2n1)CCN(C(=O)NCc1cccs1)C3,[M-H]-,132121,132123,326.10811,6,20.0,Cc1cc2ncc3c(n2n1)CCN(C(=O)NCc1cccs1)C3,0 +neg,test,1833,NEG-C011879,Cc1cc2occ(CC(=O)NC(Cc3ccccc3)C(=O)O)c2cc1C,[M-H]-,311988,311990,350.13978,18,20.0,Cc1cc2c(cc1C)c(CC(=O)NC(Cc1ccccc1)C(=O)O)co2,4 +neg,test,1834,NEG-C011882,Cc1cc[nH]c(=O)c1C(=O)O,[M-H]-,433340,433342,152.03532,9,20.0,Cc1c(C(=O)O)c(=O)[nH]cc1,7 +neg,test,1835,NEG-C011894,Cc1ccc(-c2cc(C(=O)N/N=C/c3c[nH]c4ccccc34)n[nH]2)s1,[M-H]-,202537,202539,348.09246,20,20.0,Cc1ccc(-c2cc(C(=O)N/N=C/c3c[nH]c4ccccc34)n[nH]2)s1,7 +neg,test,1836,NEG-C011897,Cc1ccc(-c2cc(C(=O)NC3(CO)CC3)[nH]n2)cc1,[M-H]-,96056,96058,270.1248,21,30.0,Cc1ccc(-c2n[nH]c(C(=O)NC3(CO)CC3)c2)cc1,7 +neg,test,1837,NEG-C011905,Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1,[M-H]-,521927,521929,380.06861,33,60.0,Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1,15 +neg,test,1838,NEG-C011912,Cc1ccc(-c2ccc(=O)n(CCCNC(=O)Nc3cccc(C(F)(F)F)c3)n2)cc1,[M-H]-,489531,489533,429.15438,8,20.0,Cc1ccc(-c2ccc(=O)n(CCCNC(=O)Nc3cccc(C(F)(F)F)c3)n2)cc1,4 +neg,test,1839,NEG-C011944,Cc1ccc(-c2nnn(CC(=O)NC3CCCC34CCOCC4)n2)cc1,[M-H]-,267614,267616,354.19355,4,30.0,Cc1ccc(-c2nn(CC(=O)NC3CCCC34CCOCC4)nn2)cc1,2 +neg,test,1840,NEG-C011950,Cc1ccc(-c2noc(C3CCN(S(C)(=O)=O)CC3)n2)c(=O)[nH]1,[M-H]-,454763,454765,337.0976,23,20.0,Cc1ccc(-c2noc(C3CCN(S(C)(=O)=O)CC3)n2)c(=O)[nH]1,4 +neg,test,1841,NEG-C011965,Cc1ccc(-n2cc(NC(=O)NC3(CO)CCOC3)cn2)c(C)c1,[M-H]-,188394,188396,329.16192,8,20.0,Cc1cc(C)c(-n2cc(NC(=O)NC3(CO)CCOC3)cn2)cc1,7 +neg,test,1842,NEG-C011973,Cc1ccc(-n2nc3c(c2NC(=O)c2ccccc2Br)C[S+]([O-])C3)cc1,[M-H]-,240790,240792,428.00738,6,20.0,Cc1ccc(-n2nc3c(c2NC(=O)c2ccccc2Br)C[S+]([O-])C3)cc1,4 +neg,test,1843,NEG-C011986,Cc1ccc(-n2nnnc2NCC(O)c2cc(C)cc(C)c2)cc1,[M-H]-,221896,221898,322.16733,15,20.0,Cc1ccc(-n2nnnc2NCC(O)c2cc(C)cc(C)c2)cc1,7 +neg,test,1844,NEG-C011987,Cc1ccc(-n2nnnc2SCC(=O)Nc2nccs2)cc1,[M-H]-,39000,39002,331.04413,40,20.0,Cc1ccc(-n2nnnc2SCC(=O)Nc2nccs2)cc1,7 +neg,test,1845,NEG-C011989,Cc1ccc(/C=C2\SC(=S)N(CCCCCC(=O)Nc3ccc(C(=O)O)c(O)c3)C2=O)cc1,[M-H]-,365588,365590,483.10539,38,20.0,Cc1ccc(/C=C2\SC(=S)N(CCCCCC(=O)Nc3cc(O)c(C(=O)O)cc3)C2=O)cc1,7 +neg,test,1846,NEG-C011995,Cc1ccc(=O)n(CCNC(=O)c2cc(=O)c3ccccc3o2)n1,[M-H]-,522393,522395,324.09898,15,20.0,Cc1ccc(=O)n(CCNC(=O)c2cc(=O)c3ccccc3o2)n1,4 +neg,test,1847,NEG-C012001,Cc1ccc(C(=O)COc2cccc(NC(=O)c3cccs3)c2)cc1C,[M-H]-,541593,541595,364.10129,34,30.0,Cc1c(C)cc(C(=O)COc2cccc(NC(=O)c3cccs3)c2)cc1,7 +neg,test,1848,NEG-C012011,Cc1ccc(C(=O)N2CCC(C)(C(=O)O)C2)o1,[M-H]-,450256,450258,236.09283,19,20.0,Cc1ccc(C(=O)N2CCC(C)(C(=O)O)C2)o1,3 +neg,test,1849,NEG-C012020,Cc1ccc(C(=O)N2CCCC(c3nc4ccccc4[nH]3)C2)cc1C,[M-H]-,315518,315520,332.17684,36,20.0,Cc1ccc(C(=O)N2CCCC(c3nc4ccccc4[nH]3)C2)cc1C,5 +neg,test,1850,NEG-C012022,Cc1ccc(C(=O)N2CCN(CC(=O)N3CCCCCC3)CC2)cc1NS(C)(=O)=O,[M-H]-,326814,326816,435.20715,4,45.0,Cc1c(NS(C)(=O)=O)cc(C(=O)N2CCN(CC(=O)N3CCCCCC3)CC2)cc1,3 +neg,test,1851,NEG-C012024,Cc1ccc(C(=O)N2CCOC(c3nn[nH]n3)C2)cc1,[M-H]-,43795,43797,272.1153,30,60.0,Cc1ccc(C(=O)N2CCOC(c3n[nH]nn3)C2)cc1,7 +neg,test,1852,NEG-C012025,Cc1ccc(C(=O)NC(=S)N2CCCC2)cc1Br,[M-H]-,451579,451581,325.00157,3,45.0,Cc1c(Br)cc(C(=O)NC(=S)N2CCCC2)cc1,2 +neg,test,1853,NEG-C012048,Cc1ccc(C(=O)NCCNC(=O)Cc2ccc(Cl)cc2)cn1,[M-H]-,523502,523504,330.10148,10,30.0,Cc1ccc(C(=O)NCCNC(=O)Cc2ccc(Cl)cc2)cn1,4 +neg,test,1854,NEG-C012054,Cc1ccc(C(=O)NNC(=S)NC(=O)COc2ccccc2)cc1,[M-H]-,167959,167961,342.09179,19,30.0,Cc1ccc(C(=O)NNC(=S)NC(=O)COc2ccccc2)cc1,7 +neg,test,1855,NEG-C012071,Cc1ccc(C(=O)Nc2cccc(NC(=O)c3ccc(C)cc3)c2)cc1,[M-H]-,331422,331424,343.1452,51,20.0,Cc1ccc(C(=O)Nc2cccc(NC(=O)c3ccc(C)cc3)c2)cc1,4 +neg,test,1856,NEG-C012075,Cc1ccc(C(=O)Nc2nc(COc3ccccc3)cs2)cc1,[M-H]-,203939,203941,323.08597,15,30.0,Cc1ccc(C(=O)Nc2nc(COc3ccccc3)cs2)cc1,4 +neg,test,1857,NEG-C012078,Cc1ccc(C(=O)Nc2sc(Nc3ccccc3)nc2C(N)=O)cc1,[M-H]-,204773,204775,351.09212,19,20.0,Cc1ccc(C(=O)Nc2c(C(N)=O)nc(Nc3ccccc3)s2)cc1,4 +neg,test,1858,NEG-C012087,Cc1ccc(C(=O)O)cc1NCc1ccc2c(c1)n(C)c(=O)n2C,[M-H]-,213681,213683,324.13537,4,20.0,Cc1ccc(C(=O)O)cc1NCc1ccc2c(c1)n(C)c(=O)n2C,4 +neg,test,1859,NEG-C012097,Cc1ccc(C(C)(O)C(=O)/C=C/C(C)(C)O)c(O)c1,[M-H]-,107465,107467,263.12888,90,20.0,Cc1cc(O)c(C(C)(O)C(=O)/C=C/C(C)(C)O)cc1,4 +neg,test,1860,NEG-C012103,Cc1ccc(C(C)C)c(OCC(=O)Nc2cccc3ncccc23)c1,[M-H]-,313039,313041,333.16085,50,20.0,Cc1ccc(C(C)C)c(OCC(=O)Nc2cccc3ncccc23)c1,7 +neg,test,1861,NEG-C012104,Cc1ccc(C(C)C)c(OCCSc2nc(=O)cc(C)[nH]2)c1,[M-H]-,186546,186548,317.13292,25,15.0,Cc1ccc(C(C)C)c(OCCSc2nc(=O)cc(C)[nH]2)c1,7 +neg,test,1862,NEG-C012106,Cc1ccc(C(C)C)c(OCCSc2ncnc3nc[nH]c23)c1,[M-H]-,181368,181370,327.12851,76,20.0,Cc1ccc(C(C)C)c(OCCSc2ncnc3nc[nH]c23)c1,7 +neg,test,1863,NEG-C012110,Cc1ccc(C(CNC(=O)c2ccc(Cl)s2)OCCO)cc1,[M-H]-,133639,133641,338.06232,11,20.0,Cc1ccc(C(CNC(=O)c2ccc(Cl)s2)OCCO)cc1,7 +neg,test,1864,NEG-C012111,Cc1ccc(C(CNS(=O)(=O)c2ccccc2Br)OCCO)cc1,[M-H]-,468934,468936,412.02237,3,30.0,Cc1ccc(C(CNS(=O)(=O)c2ccccc2Br)OCCO)cc1,4 +neg,test,1865,NEG-C012117,Cc1ccc(C(O)=C2C(=O)C(=O)N(C3CCS(=O)(=O)C3)C2c2ccccc2F)cc1,[M-H]-,331336,331338,428.09735,49,45.0,Cc1ccc(C(O)=C2C(=O)C(=O)N(C3CCS(=O)(=O)C3)C2c2ccccc2F)cc1,7 +neg,test,1866,NEG-C012125,Cc1ccc(C)c(-n2ncc(Nc3nc4c(cnn4C)c(=O)[nH]3)c2C)c1,[M-H]-,529832,529834,348.15783,14,45.0,Cc1cc(-n2ncc(Nc3nc4c(cnn4C)c(=O)[nH]3)c2C)c(C)cc1,7 +neg,test,1867,NEG-C012130,Cc1ccc(C)c(CSc2nc(=O)c(C#N)c(C3CCCC3)[nH]2)c1,[M-H]-,256618,256620,338.13326,25,20.0,Cc1cc(CSc2nc(=O)c(C#N)c(C3CCCC3)[nH]2)c(C)cc1,3 +neg,test,1868,NEG-C012147,Cc1ccc(C)c(NS(=O)(=O)c2c[nH]c3ncccc23)c1,[M-H]-,90575,90577,300.08122,6,30.0,Cc1ccc(C)c(NS(=O)(=O)c2c[nH]c3ncccc23)c1,7 +neg,test,1869,NEG-C012162,Cc1ccc(C)c(S(=O)(=O)NCCNc2ccc(-n3cccc3)nn2)c1,[M-H]-,222185,222187,370.13432,22,30.0,Cc1cc(S(=O)(=O)NCCNc2nnc(-n3cccc3)cc2)c(C)cc1,7 +neg,test,1870,NEG-C012176,Cc1ccc(C2C=C(c3ccc(Cl)cc3)Nc3nnnn32)cc1,[M-H]-,158935,158937,322.0865,4,60.0,Cc1ccc(C2C=C(c3ccc(Cl)cc3)Nc3nnnn32)cc1,4 +neg,test,1871,NEG-C012181,Cc1ccc(C2COCCN2C(=O)c2c[nH]c(=O)c3ccccc23)o1,[M-H]-,246504,246506,337.11938,64,20.0,Cc1ccc(C2COCCN2C(=O)c2c[nH]c(=O)c3ccccc23)o1,4 +neg,test,1872,NEG-C012206,Cc1ccc(CN2C(=O)NC3(CCCN(C(=O)c4cccc(F)c4)C3)C2=O)cc1,[M-H]-,333745,333747,394.15724,43,20.0,Cc1ccc(CN2C(=O)NC3(CCCN(C(=O)c4cc(F)ccc4)C3)C2=O)cc1,7 +neg,test,1873,NEG-C012211,Cc1ccc(CN2CCc3[nH]c4ccccc4c(=O)c3C2)cc1,[M-H]-,282105,282107,303.15029,16,60.0,Cc1ccc(CN2CCc3[nH]c4ccccc4c(=O)c3C2)cc1,7 +neg,test,1874,NEG-C012212,Cc1ccc(CN2CCc3ncn(CC(=O)NCc4ccc(F)cc4F)c(=O)c3C2)cc1,[M-H]-,365198,365200,437.17946,6,30.0,Cc1ccc(CN2CCc3c(C2)c(=O)n(CC(=O)NCc2c(F)cc(F)cc2)cn3)cc1,4 +neg,test,1875,NEG-C012222,Cc1ccc(CNC(=O)NC2c3ccccc3CC2O)s1,[M-H]-,134538,134540,301.10162,10,20.0,Cc1ccc(CNC(=O)NC2c3ccccc3CC2O)s1,4 +neg,test,1876,NEG-C012232,Cc1ccc(COc2cccc(/C=N/NS(=O)(=O)c3ccc(C)cc3)c2)cc1,[M-H]-,334104,334106,393.12784,9,60.0,Cc1ccc(COc2cccc(/C=N/NS(=O)(=O)c3ccc(C)cc3)c2)cc1,4 +neg,test,1877,NEG-C012233,Cc1ccc(COc2cn(CC(=O)NCCc3ccccc3)c(C)cc2=O)cc1,[M-H]-,367129,367131,389.18707,13,20.0,Cc1ccc(COc2cn(CC(=O)NCCc3ccccc3)c(C)cc2=O)cc1,7 +neg,test,1878,NEG-C012234,Cc1ccc(CS(=O)(=O)CC(=O)Nc2ccccc2)cc1,[M-H]-,132555,132557,302.08564,39,60.0,Cc1ccc(CS(=O)(=O)CC(=O)Nc2ccccc2)cc1,7 +neg,test,1879,NEG-C012238,Cc1ccc(C[C@@H](NC(=O)OC(C)(C)C)C(=O)O)cc1,[M-H]-,109521,109523,278.13978,24,20.0,Cc1ccc(C[C@@H](NC(=O)OC(C)(C)C)C(=O)O)cc1,4 +neg,test,1880,NEG-C012240,Cc1ccc(Cc2ccccn2)cc1NC(=O)N1CCOC2(CCC2)C1,[M-H]-,319861,319863,350.1874,14,30.0,Cc1c(NC(=O)N2CCOC3(CCC3)C2)cc(Cc2ccccn2)cc1,4 +neg,test,1881,NEG-C012241,Cc1ccc(Cc2ccccn2)cc1NC(=O)c1cncc(N2CCOCC2)c1,[M-H]-,353683,353685,387.18265,14,45.0,Cc1c(NC(=O)c2cc(N3CCOCC3)cnc2)cc(Cc2ccccn2)cc1,4 +neg,test,1882,NEG-C012247,Cc1ccc(Cl)c(S(=O)(=O)NC2(CC(=O)O)CCOC2)c1,[M-H]-,45021,45023,332.0365,19,20.0,Cc1cc(S(=O)(=O)NC2(CC(=O)O)CCOC2)c(Cl)cc1,4 +neg,test,1883,NEG-C012249,Cc1ccc(Cl)c2sc(NC(=O)C3=COCCO3)nc12,[M-H]-,36533,36535,309.01062,7,45.0,Cc1ccc(Cl)c2sc(NC(=O)C3=COCCO3)nc12,4 +neg,test,1884,NEG-C012258,Cc1ccc(Cl)cc1NC(=O)c1c2c(nn1C)CCS(=O)(=O)C2,[M-H]-,457170,457172,352.05281,11,20.0,Cc1c(NC(=O)c2c3CS(=O)(=O)CCc3nn2C)cc(Cl)cc1,7 +neg,test,1885,NEG-C012273,Cc1ccc(Cl)cc1S(=O)(=O)NCCc1ncn[nH]1,[M-H]-,14095,14097,299.0375,34,20.0,Cc1c(S(=O)(=O)NCCc2ncn[nH]2)cc(Cl)cc1,4 +neg,test,1886,NEG-C012274,Cc1ccc(Cn2nc(CCCc3ccc(OC(C)(C)C(=O)O)cc3)[nH]c2=O)cc1,[M-H]-,356842,356844,408.19288,4,20.0,Cc1ccc(Cn2nc(CCCc3ccc(OC(C)(C)C(=O)O)cc3)[nH]c2=O)cc1,4 +neg,test,1887,NEG-C012278,Cc1ccc(F)c(NC(=O)Cn2cc(-c3nnc(C)o3)ccc2=O)c1,[M-H]-,162056,162058,341.10554,16,60.0,Cc1ccc(F)c(NC(=O)Cn2cc(-c3nnc(C)o3)ccc2=O)c1,7 +neg,test,1888,NEG-C012279,Cc1ccc(F)c(NC(=O)Nc2ccc(-c3cccc4[nH]nc(N)c34)cc2)c1,[M-H]-,541322,541324,374.14226,4,20.0,Cc1cc(NC(=O)Nc2ccc(-c3c4c(N)n[nH]c4ccc3)cc2)c(F)cc1,4 +neg,test,1889,NEG-C012285,Cc1ccc(F)cc1NC(=O)C(C)n1nc(C(F)(F)F)ccc1=O,[M-H]-,85887,85889,342.08711,20,20.0,Cc1ccc(F)cc1NC(=O)C(C)n1nc(C(F)(F)F)ccc1=O,7 +neg,test,1890,NEG-C012294,Cc1ccc(N2C(=O)CC(NCCc3ccc(Cl)cc3)C2=O)cc1,[M-H]-,248212,248214,341.10623,14,30.0,Cc1ccc(N2C(=O)CC(NCCc3ccc(Cl)cc3)C2=O)cc1,3 +neg,test,1891,NEG-C012300,Cc1ccc(N2CC(C(=O)NCc3ccco3)CC2=O)cc1Cl,[M-H]-,166253,166255,331.08549,14,60.0,Cc1c(Cl)cc(N2CC(C(=O)NCc3ccco3)CC2=O)cc1,2 +neg,test,1892,NEG-C012315,Cc1ccc(N2CC(NC(=O)C3CCCCC3)CC2=O)cc1,[M-H]-,230624,230626,299.1765,3,30.0,Cc1ccc(N2CC(NC(=O)C3CCCCC3)CC2=O)cc1,3 +neg,test,1893,NEG-C012320,Cc1ccc(N2CCC(NC(=O)Nc3ccccc3C)C2=O)cc1C,[M-H]-,289517,289519,336.17175,10,20.0,Cc1ccc(N2CCC(NC(=O)Nc3ccccc3C)C2=O)cc1C,4 +neg,test,1894,NEG-C012346,Cc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3cnn(-c4ccccc4)c3)C2)nc1,[M-H]-,316111,316113,424.14488,42,20.0,Cc1cnc(NC(=O)C2CCCN(S(=O)(=O)c3cn(-c4ccccc4)nc3)C2)cc1,4 +neg,test,1895,NEG-C012359,Cc1ccc(NC(=O)CCc2c(C)[nH]c(=O)n(C)c2=O)cc1F,[M-H]-,517693,517695,318.12594,27,60.0,Cc1ccc(NC(=O)CCc2c(C)[nH]c(=O)n(C)c2=O)cc1F,7 +neg,test,1896,NEG-C012366,Cc1ccc(NC(=O)COc2c(C)n(CCO)ccc2=O)nc1,[M-H]-,139175,139177,316.13028,8,30.0,Cc1ccc(NC(=O)COc2c(C)n(CCO)ccc2=O)nc1,4 +neg,test,1897,NEG-C012372,Cc1ccc(NC(=O)CSCc2nc3ccccc3[nH]2)cc1,[M-H]-,168345,168347,310.10196,18,20.0,Cc1ccc(NC(=O)CSCc2nc3ccccc3[nH]2)cc1,8 +neg,test,1898,NEG-C012373,Cc1ccc(NC(=O)CSc2nc(=O)cc(N)n2-c2ccccc2)cc1,[M-H]-,247127,247129,365.10777,20,20.0,Cc1ccc(NC(=O)CSc2nc(=O)cc(N)n2-c2ccccc2)cc1,4 +neg,test,1899,NEG-C012386,Cc1ccc(NC(=O)N/N=C/c2ccc(OCC(=O)O)cc2)cc1,[M-H]-,168125,168127,326.11463,63,20.0,Cc1ccc(NC(=O)N/N=C/c2ccc(OCC(=O)O)cc2)cc1,7 +neg,test,1900,NEG-C012391,Cc1ccc(NC(=O)N2CCN(c3nc(N)nc4sc(-c5cccnc5)nc34)CC2)cc1,[M-H]-,489828,489830,445.15645,7,20.0,Cc1ccc(NC(=O)N2CCN(c3c4nc(-c5cnccc5)sc4nc(N)n3)CC2)cc1,0 +neg,test,1901,NEG-C012393,Cc1ccc(NC(=O)N2CCn3cccc3C2c2ccccc2)cc1C,[M-H]-,335818,335820,344.17684,15,20.0,Cc1ccc(NC(=O)N2CCn3cccc3C2c2ccccc2)cc1C,7 +neg,test,1902,NEG-C012395,Cc1ccc(NC(=O)NC2CCCCC2)cc1NC(=O)C1CC1,[M-H]-,232990,232992,314.1874,12,60.0,Cc1ccc(NC(=O)NC2CCCCC2)cc1NC(=O)C1CC1,7 +neg,test,1903,NEG-C012401,Cc1ccc(NC(=O)NCc2nc3c(s2)COCC3)c(N(C)C)n1,[M-H]-,520214,520216,346.13432,26,20.0,Cc1nc(N(C)C)c(NC(=O)NCc2nc3c(COCC3)s2)cc1,4 +neg,test,1904,NEG-C012406,Cc1ccc(NC(=O)Nc2cc(-c3ccccc3-c3nn[nH]n3)ccc2N(CC(C)C)CC(C)C)cc1,[M-H]-,403410,403412,496.28303,9,30.0,Cc1ccc(NC(=O)Nc2c(N(CC(C)C)CC(C)C)ccc(-c3ccccc3-c3n[nH]nn3)c2)cc1,7 +neg,test,1905,NEG-C012408,Cc1ccc(NC(=O)Nc2cc(C)nn2-c2ccccc2)cc1,[M-H]-,211406,211408,305.14078,4,60.0,Cc1ccc(NC(=O)Nc2cc(C)nn2-c2ccccc2)cc1,7 +neg,test,1906,NEG-C012412,Cc1ccc(NC(=O)Nc2cccn3nc(C4CC4)nc23)cc1,[M-H]-,523156,523158,306.13603,15,20.0,Cc1ccc(NC(=O)Nc2cccn3nc(C4CC4)nc23)cc1,4 +neg,test,1907,NEG-C012415,Cc1ccc(NC(=O)Nc2nc3c(s2)CC(C)CC3)cc1,[M-H]-,139670,139672,300.11761,8,60.0,Cc1ccc(NC(=O)Nc2nc3c(s2)CC(C)CC3)cc1,7 +neg,test,1908,NEG-C012419,Cc1ccc(NC(=O)[C@H]2C[C@@H]2c2cncn2C)cc1C,[M-H]-,137637,137639,268.14554,20,20.0,Cc1ccc(NC(=O)[C@H]2C[C@@H]2c2cncn2C)cc1C,6 +neg,test,1909,NEG-C012433,Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1Nc1ccc2ncn(C)c(=O)c2c1,[M-H]-,391491,391493,450.19355,3,20.0,Cc1c(Nc2cc3c(cc2)ncn(C)c3=O)cc(NC(=O)c2cc(C(C)(C)C#N)ccc2)cc1,5 +neg,test,1910,NEG-C012435,Cc1ccc(NC(=O)c2cccc(NC(=O)Cc3ccccc3)c2)cc1,[M-H]-,331409,331411,343.1452,66,20.0,Cc1ccc(NC(=O)c2cccc(NC(=O)Cc3ccccc3)c2)cc1,7 +neg,test,1911,NEG-C012450,Cc1ccc(NC(=S)NN(C)c2nc(C)cnc2C)cc1,[M-H]-,104413,104415,300.12884,16,20.0,Cc1ccc(NC(=S)NN(C)c2nc(C)cnc2C)cc1,7 +neg,test,1912,NEG-C012457,Cc1ccc(NS(=O)(=O)Cc2ccc(Br)cc2)nc1,[M-H]-,39123,39125,338.98084,11,20.0,Cc1ccc(NS(=O)(=O)Cc2ccc(Br)cc2)nc1,4 +neg,test,1913,NEG-C012459,Cc1ccc(NS(=O)(=O)Cc2noc3ccccc23)cc1F,[M-H]-,456210,456212,319.05581,24,30.0,Cc1ccc(NS(=O)(=O)Cc2noc3ccccc23)cc1F,7 +neg,test,1914,NEG-C012461,Cc1ccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)O)c2)cc1C,[M-H]-,512753,512755,338.02593,133,20.0,Cc1ccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)O)c2)cc1C,4 +neg,test,1915,NEG-C012465,Cc1ccc(NS(=O)(=O)c2ccn(C)n2)cc1S(=O)(=O)Nc1cccc(C(F)(F)F)c1,[M-H]-,472327,472329,473.05706,24,20.0,Cc1c(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc(NS(=O)(=O)c2nn(C)cc2)cc1,6 +neg,test,1916,NEG-C012468,Cc1ccc(Nc2cc(-c3cccc(N4C(=O)c5ccccc5C4=O)c3)ncn2)cc1NS(C)(=O)=O,[M-H]-,383516,383518,498.12415,8,45.0,Cc1c(NS(C)(=O)=O)cc(Nc2ncnc(-c3cc(N4C(=O)c5ccccc5C4=O)ccc3)c2)cc1,3 +neg,test,1917,NEG-C012487,Cc1ccc(O)c(NC(=O)CCc2ccccc2)c1,[M-H]-,132448,132450,254.11865,6,20.0,Cc1cc(NC(=O)CCc2ccccc2)c(O)cc1,4 +neg,test,1918,NEG-C012492,Cc1ccc(OC2CCN(C(=O)Nc3cccs3)CC2)nn1,[M-H]-,100293,100295,317.10777,8,20.0,Cc1ccc(OC2CCN(C(=O)Nc3cccs3)CC2)nn1,4 +neg,test,1919,NEG-C012503,Cc1ccc(OCCCC(=O)Nc2ccc3c(c2)NC(=O)CO3)cc1,[M-H]-,253042,253044,339.13503,42,45.0,Cc1ccc(OCCCC(=O)Nc2ccc3c(c2)NC(=O)CO3)cc1,7 +neg,test,1920,NEG-C012517,Cc1ccc(S(=O)(=O)CC(=O)c2ccc(Cl)c(Cl)c2)cc1,[M-H]-,83126,83128,340.98115,30,20.0,Cc1ccc(S(=O)(=O)CC(=O)c2ccc(Cl)c(Cl)c2)cc1,3 +neg,test,1921,NEG-C012523,Cc1ccc(S(=O)(=O)CCCC(=O)Nc2ccccc2-c2nc3ccccc3[nH]2)cc1,[M-H]-,364701,364703,432.13874,35,60.0,Cc1ccc(S(=O)(=O)CCCC(=O)Nc2ccccc2-c2nc3ccccc3[nH]2)cc1,7 +neg,test,1922,NEG-C012528,Cc1ccc(S(=O)(=O)N(C)C)cc1C(=O)O,[M-H]-,4027,4029,242.04925,14,60.0,Cc1c(C(=O)O)cc(S(=O)(=O)N(C)C)cc1,7 +neg,test,1923,NEG-C012530,Cc1ccc(S(=O)(=O)N(C)CCC(=O)O)s1,[M-H]-,442292,442294,262.02132,19,60.0,Cc1ccc(S(=O)(=O)N(C)CCC(=O)O)s1,4 +neg,test,1924,NEG-C012567,Cc1ccc(S(=O)(=O)NC(=O)c2csc(-c3ccccn3)n2)cc1,[M-H]-,119419,119421,358.03256,81,20.0,Cc1ccc(S(=O)(=O)NC(=O)c2csc(-c3ccccn3)n2)cc1,4 +neg,test,1925,NEG-C012574,Cc1ccc(S(=O)(=O)NC2CC(=O)N(c3ccccc3)C2)cc1,[M-H]-,467996,467998,329.09654,13,20.0,Cc1ccc(S(=O)(=O)NC2CC(=O)N(c3ccccc3)C2)cc1,7 +neg,test,1926,NEG-C012582,Cc1ccc(S(=O)(=O)NCC2CC(=O)N(Cc3ccc(F)cc3)C2)c(C)c1,[M-H]-,289023,289025,389.13407,23,45.0,Cc1ccc(S(=O)(=O)NCC2CC(=O)N(Cc3ccc(F)cc3)C2)c(C)c1,7 +neg,test,1927,NEG-C012583,Cc1ccc(S(=O)(=O)NCC2CC(=O)N(c3ccc(Cl)cc3)C2)c(C)c1,[M-H]-,254853,254855,391.08886,3,20.0,Cc1ccc(S(=O)(=O)NCC2CC(=O)N(c3ccc(Cl)cc3)C2)c(C)c1,7 +neg,test,1928,NEG-C012589,Cc1ccc(S(=O)(=O)NCCn2cc(-c3ccco3)cn2)cc1C,[M-H]-,176061,176063,344.10744,29,20.0,Cc1ccc(S(=O)(=O)NCCn2cc(-c3ccco3)cn2)cc1C,7 +neg,test,1929,NEG-C012596,Cc1ccc(S(=O)(=O)NS(=O)(=O)c2ccc(C)cc2)cc1,[M-H]-,64988,64990,324.03697,3,20.0,Cc1ccc(S(=O)(=O)NS(=O)(=O)c2ccc(C)cc2)cc1,4 +neg,test,1930,NEG-C012614,Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCCCn2ccnc2)cc1,[M-H]-,287841,287843,397.13399,3,20.0,Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCCCn2ccnc2)cc1,5 +neg,test,1931,NEG-C012621,Cc1ccc(S(=O)(=O)Nn2nnc(-c3ccccc3)c2C)cc1,[M-H]-,128009,128011,327.09212,8,60.0,Cc1ccc(S(=O)(=O)Nn2nnc(-c3ccccc3)c2C)cc1,7 +neg,test,1932,NEG-C012632,Cc1ccc(SCC(=O)NC(=O)Nc2ccccc2)nn1,[M-H]-,61877,61879,301.07647,14,60.0,Cc1ccc(SCC(=O)NC(=O)Nc2ccccc2)nn1,4 +neg,test,1933,NEG-C012641,Cc1ccc2[nH]c(C(=O)NCc3cc(C)on3)cc2c1,[M-H]-,90414,90416,268.10915,10,60.0,Cc1cc2c(cc1)[nH]c(C(=O)NCc1noc(C)c1)c2,4 +neg,test,1934,NEG-C012648,Cc1ccc2[nH]cc(-c3nnnn3-c3ccc(Cl)c(Cl)c3)c2c1,[M-H]-,116263,116265,342.03188,8,20.0,Cc1ccc2[nH]cc(-c3nnnn3-c3ccc(Cl)c(Cl)c3)c2c1,4 +neg,test,1935,NEG-C012656,Cc1ccc2[nH]nc(C(=O)O)c2c1,[M-H]-,445187,445189,175.0513,16,15.0,Cc1cc2c(cc1)[nH]nc2C(=O)O,4 +neg,test,1936,NEG-C012670,Cc1ccc2c(NC[C@](O)(CC(C)(C)c3cc(F)cc4c3OCC4)C(F)(F)F)cccc2n1,[M-H]-,377068,377070,461.18577,24,20.0,Cc1nc2c(cc1)c(NC[C@](O)(CC(C)(C)c1cc(F)cc3c1OCC3)C(F)(F)F)ccc2,4 +neg,test,1937,NEG-C012672,Cc1ccc2c(Nc3ccc(Cl)cc3)nccc2c1Nc1ncccc1-c1ncnc2nc[nH]c12,[M-H]-,383154,383156,477.13484,48,60.0,Cc1c(Nc2c(-c3c4[nH]cnc4ncn3)cccn2)c2c(cc1)c(Nc1ccc(Cl)cc1)ncc2,4 +neg,test,1938,NEG-C012673,Cc1ccc2c(Nc3ccc(O)cc3)c(C(=O)OC(C)C)cnc2n1,[M-H]-,533558,533560,336.13537,26,60.0,Cc1ccc2c(Nc3ccc(O)cc3)c(C(=O)OC(C)C)cnc2n1,7 +neg,test,1939,NEG-C012678,Cc1ccc2c(c1)C(=O)N(C(C)C(=O)Nc1ccnc(C)n1)C2=O,[M-H]-,165080,165082,323.11496,14,20.0,Cc1cc2c(cc1)C(=O)N(C(C)C(=O)Nc1nc(C)ncc1)C2=O,4 +neg,test,1940,NEG-C012680,Cc1ccc2c(c1)C(NC(=O)NCC1CCC(C(N)=O)O1)C(C)C2,[M-H]-,233176,233178,330.18232,18,30.0,Cc1cc2c(cc1)CC(C)C2NC(=O)NCC1CCC(C(N)=O)O1,4 +neg,test,1941,NEG-C012684,Cc1ccc2c(c1)CCC2NS(=O)(=O)c1cnc2onc(C)c2c1,[M-H]-,167868,167870,342.09179,102,60.0,Cc1cc2c(cc1)C(NS(=O)(=O)c1cc3c(nc1)onc3C)CC2,7 +neg,test,1942,NEG-C012692,Cc1ccc2c(c1)ncn2CC(=O)O,[M-H]-,304,306,189.06695,17,20.0,Cc1cc2c(cc1)n(CC(=O)O)cn2,4 +neg,test,1943,NEG-C012700,Cc1ccc2nc(-c3ccc(NC(=O)Cc4cccs4)cc3)[nH]c2c1,[M-H]-,481553,481555,346.10196,11,60.0,Cc1ccc2nc(-c3ccc(NC(=O)Cc4cccs4)cc3)[nH]c2c1,12 +neg,test,1944,NEG-C012705,Cc1ccc2nc(C)c(C(=O)N/N=C/c3cccc(Cl)c3)n2c1,[M-H]-,161347,161349,325.08616,8,45.0,Cc1ccc2nc(C)c(C(=O)N/N=C/c3cccc(Cl)c3)n2c1,4 +neg,test,1945,NEG-C012713,Cc1ccc2nc(NC(=O)C3CC3c3ccccc3)sc2c1,[M-H]-,527851,527853,307.09106,9,45.0,Cc1ccc2nc(NC(=O)C3CC3c3ccccc3)sc2c1,4 +neg,test,1946,NEG-C012715,Cc1ccc2nc(NC(=O)COc3cccc4ccccc34)sc2c1,[M-H]-,275463,275465,347.08597,7,60.0,Cc1ccc2nc(NC(=O)COc3cccc4ccccc34)sc2c1,4 +neg,test,1947,NEG-C012731,Cc1ccc2oc(C(=O)NC3CCC(=O)NC3=O)cc2c1,[M-H]-,88033,88035,285.08808,9,20.0,Cc1cc2c(cc1)oc(C(=O)NC1CCC(=O)NC1=O)c2,4 +neg,test,1948,NEG-C012736,Cc1ccc2oc(N3CCC(c4nc5ccccc5[nH]4)CC3)nc2c1,[M-H]-,282840,282842,331.15643,11,45.0,Cc1cc2c(cc1)oc(N1CCC(c3nc4ccccc4[nH]3)CC1)n2,7 +neg,test,1949,NEG-C012749,Cc1cccc(-c2ccc(C(=O)O)c(=O)[nH]2)c1,[M-H]-,37436,37438,228.06662,28,60.0,Cc1cc(-c2ccc(C(=O)O)c(=O)[nH]2)ccc1,7 +neg,test,1950,NEG-C012762,Cc1cccc(-c2nnc3n2CC(C(=O)Nc2cc(C)ccn2)CC3)c1,[M-H]-,285191,285193,346.16733,10,60.0,Cc1cc(-c2nnc3CCC(C(=O)Nc4nccc(C)c4)Cn32)ccc1,4 +neg,test,1951,NEG-C012763,Cc1cccc(-c2nnc3n2CC(C(=O)O)CC3)c1,[M-H]-,64015,64017,256.10915,9,30.0,Cc1cc(-c2nnc3CCC(C(=O)O)Cn32)ccc1,7 +neg,test,1952,NEG-C012772,Cc1cccc(C(=O)N2CCCC(c3n[nH]c(C4CC4)n3)C2)c1F,[M-H]-,530286,530288,327.16266,38,45.0,Cc1c(F)c(C(=O)N2CCCC(c3n[nH]c(C4CC4)n3)C2)ccc1,4 +neg,test,1953,NEG-C012783,Cc1cccc(C(=O)NCC(=O)NCC2(C(=O)O)CCC2)c1,[M-H]-,142774,142776,303.13503,14,30.0,Cc1cc(C(=O)NCC(=O)NCC2(C(=O)O)CCC2)ccc1,7 +neg,test,1954,NEG-C012791,Cc1cccc(C(=O)NNC(=S)NC(=O)c2cccs2)c1,[M-H]-,59560,59562,318.03764,22,15.0,Cc1cccc(C(=O)NNC(=S)NC(=O)c2cccs2)c1,4 +neg,test,1955,NEG-C012803,Cc1cccc(C(=O)O)c1NC(=O)c1ccco1,[M-H]-,506792,506794,244.06153,7,60.0,Cc1c(NC(=O)c2ccco2)c(C(=O)O)ccc1,4 +neg,test,1956,NEG-C012805,Cc1cccc(C(=O)O)c1NC(=O)c1ccoc1C,[M-H]-,59918,59920,258.07718,29,20.0,Cc1c(NC(=O)c2c(C)occ2)c(C(=O)O)ccc1,7 +neg,test,1957,NEG-C012809,Cc1cccc(C(NS(=O)(=O)CC2CCCCO2)C(=O)O)c1,[M-H]-,109731,109733,326.10677,28,20.0,Cc1cc(C(NS(=O)(=O)CC2CCCCO2)C(=O)O)ccc1,4 +neg,test,1958,NEG-C012819,Cc1cccc(C)c1NC(=O)CC1CSc2nccc(=O)n21,[M-H]-,517369,517371,314.09687,14,60.0,Cc1cccc(C)c1NC(=O)CC1CSc2nccc(=O)n21,4 +neg,test,1959,NEG-C012820,Cc1cccc(C)c1NC(=O)CNC(=O)NCc1ccnc(-n2ccnc2)c1,[M-H]-,288095,288097,377.17315,8,15.0,Cc1c(NC(=O)CNC(=O)NCc2cc(-n3ccnc3)ncc2)c(C)ccc1,4 +neg,test,1960,NEG-C012822,Cc1cccc(C)c1NC(=O)CNC(=O)c1cnn(Cc2ccccc2)c1C,[M-H]-,337990,337992,375.18265,7,30.0,Cc1c(NC(=O)CNC(=O)c2c(C)n(Cc3ccccc3)nc2)c(C)ccc1,15 +neg,test,1961,NEG-C012836,Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N1CCCNC1=O,[M-H]-,417352,417354,627.35519,33,20.0,Cc1c(OCC(=O)N[C@@H](Cc2ccccc2)[C@@H](O)C[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)N2CCCNC2=O)c(C)ccc1,4 +neg,test,1962,NEG-C012843,Cc1cccc(C2CCCN2C(=O)c2csc(=O)[nH]2)c1C,[M-H]-,134554,134556,301.10162,11,45.0,Cc1c(C)c(C2CCCN2C(=O)c2csc(=O)[nH]2)ccc1,4 +neg,test,1963,NEG-C012844,Cc1cccc(CC(=O)NC2(C(=O)O)CCCC2)c1,[M-H]-,104549,104551,260.12922,10,30.0,Cc1cc(CC(=O)NC2(C(=O)O)CCCC2)ccc1,4 +neg,test,1964,NEG-C012846,Cc1cccc(CC(=O)NCC2(O)CCCc3sccc32)c1,[M-H]-,222594,222596,314.12202,6,20.0,Cc1cccc(CC(=O)NCC2(O)CCCc3sccc32)c1,3 +neg,test,1965,NEG-C012851,Cc1cccc(CCNC(=O)N(C)Cc2nc3ccccc3c(=O)[nH]2)c1,[M-H]-,287529,287531,349.167,12,15.0,Cc1cc(CCNC(=O)N(C)Cc2nc3ccccc3c(=O)[nH]2)ccc1,4 +neg,test,1966,NEG-C012857,Cc1cccc(CS(=O)(=O)NCC(c2ccco2)n2cccn2)c1,[M-H]-,176046,176048,344.10744,6,30.0,Cc1cccc(CS(=O)(=O)NCC(c2ccco2)n2cccn2)c1,4 +neg,test,1967,NEG-C012859,Cc1cccc(CS(=O)(=O)NCc2ccc(-c3ccnn3C)o2)c1,[M-H]-,176035,176037,344.10744,10,60.0,Cc1cccc(CS(=O)(=O)NCc2ccc(-c3ccnn3C)o2)c1,7 +neg,test,1968,NEG-C012862,Cc1cccc(CS(=O)(=O)Nc2ccccc2-c2cn3ccsc3n2)c1,[M-H]-,478246,478248,382.06894,34,20.0,Cc1cc(CS(=O)(=O)Nc2ccccc2-c2cn3ccsc3n2)ccc1,4 +neg,test,1969,NEG-C012865,Cc1cccc(C[C@@H](NC(=O)OC(C)(C)C)C(=O)O)c1,[M-H]-,109534,109536,278.13978,27,20.0,Cc1cccc(C[C@@H](NC(=O)OC(C)(C)C)C(=O)O)c1,4 +neg,test,1970,NEG-C012870,Cc1cccc(N2C(=O)CC(Sc3nnc(Nc4ccccc4)s3)C2=O)c1,[M-H]-,242074,242076,395.06419,8,60.0,Cc1cc(N2C(=O)CC(Sc3nnc(Nc4ccccc4)s3)C2=O)ccc1,4 +neg,test,1971,NEG-C012874,Cc1cccc(N2CC(c3nc4ccccc4[nH]3)CC2=O)c1C,[M-H]-,479119,479121,304.14554,38,20.0,Cc1cccc(N2CC(c3nc4ccccc4[nH]3)CC2=O)c1C,7 +neg,test,1972,NEG-C012875,Cc1cccc(N2CCN(C(=O)C3CC(=O)N(c4cccc(NC(=O)C(C)C)c4)C3)CC2)c1,[M-H]-,551519,551521,447.24016,15,60.0,Cc1cccc(N2CCN(C(=O)C3CC(=O)N(c4cccc(NC(=O)C(C)C)c4)C3)CC2)c1,4 +neg,test,1973,NEG-C012877,Cc1cccc(N2CCN(C(=O)c3ccc4oc(=O)[nH]c4n3)CC2)c1C,[M-H]-,254119,254121,351.14627,94,20.0,Cc1c(C)c(N2CCN(C(=O)c3nc4c(cc3)oc(=O)[nH]4)CC2)ccc1,5 +neg,test,1974,NEG-C012881,Cc1cccc(NC(=O)CCCC(=O)Nc2cccc(C)c2C)c1C,[M-H]-,488034,488036,337.19215,7,20.0,Cc1cccc(NC(=O)CCCC(=O)Nc2cccc(C)c2C)c1C,3 +neg,test,1975,NEG-C012885,Cc1cccc(NC(=O)CN2C(=O)C3C4C=CC(C5CC45)C3C2=O)c1,[M-H]-,538406,538408,335.14012,6,20.0,Cc1cccc(NC(=O)CN2C(=O)C3C4C=CC(C5CC45)C3C2=O)c1,4 +neg,test,1976,NEG-C012892,Cc1cccc(NC(=O)N2CCC(Oc3ncccc3C#N)CC2)c1,[M-H]-,253920,253922,335.15135,12,20.0,Cc1cccc(NC(=O)N2CCC(Oc3ncccc3C#N)CC2)c1,0 +neg,test,1977,NEG-C012895,Cc1cccc(NC(=O)N2CCC[C@@H]2C(=O)O)c1,[M-H]-,45495,45497,247.10882,8,20.0,Cc1cc(NC(=O)N2CCC[C@@H]2C(=O)O)ccc1,7 +neg,test,1978,NEG-C012896,Cc1cccc(NC(=O)N2CCN(c3cnnc(N(C)C)c3)CC2)c1,[M-H]-,232350,232352,339.19388,16,30.0,Cc1cccc(NC(=O)N2CCN(c3cnnc(N(C)C)c3)CC2)c1,7 +neg,test,1979,NEG-C012899,Cc1cccc(NC(=O)NC(Cn2nccn2)c2ccccc2)c1,[M-H]-,214583,214585,320.15168,7,20.0,Cc1cc(NC(=O)NC(Cn2nccn2)c2ccccc2)ccc1,4 +neg,test,1980,NEG-C012904,Cc1cccc(NC(=O)Nc2ccc(-c3csc4ncnc(N)c34)cc2)c1,[M-H]-,276856,276858,374.10811,6,20.0,Cc1cc(NC(=O)Nc2ccc(-c3csc4ncnc(N)c34)cc2)ccc1,5 +neg,test,1981,NEG-C012907,Cc1cccc(NC(=O)c2cc(-c3ccco3)n(C3CCS(=O)(=O)C3)n2)c1C,[M-H]-,482848,482850,398.118,12,30.0,Cc1c(C)c(NC(=O)c2nn(C3CCS(=O)(=O)C3)c(-c3ccco3)c2)ccc1,4 +neg,test,1982,NEG-C012930,Cc1cccc(O)c1NC(=O)c1cncc(-c2ccc3c(c2)CCO3)c1,[M-H]-,305383,305385,345.12447,15,60.0,Cc1c(NC(=O)c2cncc(-c3cc4c(cc3)OCC4)c2)c(O)ccc1,7 +neg,test,1983,NEG-C012936,Cc1cccc(OCC(=O)NNC(=O)Nc2cccc(Cl)c2)c1C,[M-H]-,170236,170238,346.09639,31,20.0,Cc1cccc(OCC(=O)NNC(=O)Nc2cccc(Cl)c2)c1C,7 +neg,test,1984,NEG-C012945,Cc1cccc(OCc2ccc(C(=O)Nc3ccc(F)cc3)cc2)c1,[M-H]-,305299,305301,334.12488,8,45.0,Cc1cccc(OCc2ccc(C(=O)Nc3ccc(F)cc3)cc2)c1,2 +neg,test,1985,NEG-C012956,Cc1cccc2[nH]c(C(=O)O)cc12,[M-H]-,9615,9617,174.05605,9,20.0,Cc1c2cc(C(=O)O)[nH]c2ccc1,7 +neg,test,1986,NEG-C012971,Cc1cccc2cc(C(=O)O)oc12,[M-H]-,8590,8592,175.04007,8,15.0,Cc1c2oc(C(=O)O)cc2ccc1,4 +neg,test,1987,NEG-C012978,Cc1cccc2sc(NS(=O)(=O)c3ccc(I)cc3)nc12,[M-H]-,56558,56560,428.92339,10,45.0,Cc1cccc2sc(NS(=O)(=O)c3ccc(I)cc3)nc12,7 +neg,test,1988,NEG-C012979,Cc1ccccc1-c1c(C(F)(F)F)oc2cc(O)ccc2c1=O,[M-H]-,156119,156121,319.05875,72,20.0,Cc1ccccc1-c1c(C(F)(F)F)oc2cc(O)ccc2c1=O,5 +neg,test,1989,NEG-C012984,Cc1ccccc1-c1nc2cnccn2c1NCCC(=O)NC(C)c1cccs1,[M-H]-,336716,336718,404.15506,11,30.0,Cc1ccccc1-c1c(NCCC(=O)NC(C)c2cccs2)n2ccncc2n1,7 +neg,test,1990,NEG-C012989,Cc1ccccc1-c1noc(-c2cc(-c3ccc(F)cc3)n[nH]2)n1,[M-H]-,199076,199078,319.10006,12,20.0,Cc1ccccc1-c1noc(-c2cc(-c3ccc(F)cc3)n[nH]2)n1,7 +neg,test,1991,NEG-C012992,Cc1ccccc1-c1noc(N2CCC(C(=O)NCc3ccc4c(c3)OCO4)CC2)n1,[M-H]-,353859,353861,419.17248,6,20.0,Cc1ccccc1-c1noc(N2CCC(C(=O)NCc3ccc4c(c3)OCO4)CC2)n1,2 +neg,test,1992,NEG-C013014,Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(O)c3cc(Cl)ccc32)c(C)c1,[M-H]-,384481,384483,447.14809,14,60.0,Cc1ccccc1C(=O)Nc1cc(C)c(C(=O)N2CCCC(O)c3c2ccc(Cl)c3)cc1,12 +neg,test,1993,NEG-C013021,Cc1ccccc1C(=O)OCC(=O)Nc1ccc2c(c1)OCO2,[M-H]-,466297,466299,312.08775,4,20.0,Cc1ccccc1C(=O)OCC(=O)Nc1ccc2c(c1)OCO2,2 +neg,test,1994,NEG-C013033,Cc1ccccc1CC1CN(C(=O)Nc2cnn(C(F)F)c2)C1,[M-H]-,133725,133727,319.13759,23,30.0,Cc1ccccc1CC1CN(C(=O)Nc2cn(C(F)F)nc2)C1,4 +neg,test,1995,NEG-C013036,Cc1ccccc1CNC(=O)C1(C)CCN(S(=O)(=O)c2ccc(Br)s2)CC1,[M-H]-,480097,480099,469.02607,5,20.0,Cc1ccccc1CNC(=O)C1(C)CCN(S(=O)(=O)c2ccc(Br)s2)CC1,4 +neg,test,1996,NEG-C013041,Cc1ccccc1CSCCNC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1,[M-H]-,319443,319445,467.08715,4,30.0,Cc1ccccc1CSCCNC(=O)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1,7 +neg,test,1997,NEG-C013043,Cc1ccccc1Cc1n[nH]c(SCCN2CCCC2)nc1=O,[M-H]-,470069,470071,329.14416,52,20.0,Cc1ccccc1Cc1n[nH]c(SCCN2CCCC2)nc1=O,7 +neg,test,1998,NEG-C013050,Cc1ccccc1N1CCN(CC2=NS(=O)(=O)c3ccccc3N2)CC1,[M-H]-,260157,260159,369.13907,62,20.0,Cc1ccccc1N1CCN(CC2=NS(=O)(=O)c3ccccc3N2)CC1,5 +neg,test,1999,NEG-C013070,Cc1ccccc1NC(=O)c1cc(C(=O)Nc2ccccc2C)n(C)n1,[M-H]-,283143,283145,347.15135,34,20.0,Cc1ccccc1NC(=O)c1cc(C(=O)Nc2ccccc2C)n(C)n1,7 +neg,test,2000,NEG-C013072,Cc1ccccc1NC(=O)c1cnn(-c2ccccc2)c1NC(=O)c1ccccc1,[M-H]-,362460,362462,395.15135,14,45.0,Cc1ccccc1NC(=O)c1cnn(-c2ccccc2)c1NC(=O)c1ccccc1,7 +neg,test,2001,NEG-C013081,Cc1ccccc1OC(C)C(=O)Nc1nc2ccccc2s1,[M-H]-,164514,164516,311.08597,20,20.0,Cc1ccccc1OC(C)C(=O)Nc1nc2ccccc2s1,4 +neg,test,2002,NEG-C013089,Cc1ccccc1OCC(=O)NCC1CC(=O)N(c2ccccc2)C1,[M-H]-,483207,483209,337.15577,10,60.0,Cc1ccccc1OCC(=O)NCC1CC(=O)N(c2ccccc2)C1,7 +neg,test,2003,NEG-C013093,Cc1ccccc1OCC(=O)NN1C(=O)c2ccccc2C1=O,[M-H]-,159797,159799,309.08808,6,20.0,Cc1ccccc1OCC(=O)NN1C(=O)c2ccccc2C1=O,7 +neg,test,2004,NEG-C013095,Cc1ccccc1OCC(=O)NNS(=O)(=O)c1ccccc1,[M-H]-,93765,93767,319.0758,16,20.0,Cc1ccccc1OCC(=O)NNS(=O)(=O)c1ccccc1,4 +neg,test,2005,NEG-C013102,Cc1cccn2c(NC(=O)C(C)C3CCC3)cnc12,[M-H]-,459017,459019,256.14554,7,60.0,Cc1cccn2c(NC(=O)C(C)C3CCC3)cnc12,7 +neg,test,2006,NEG-C013103,Cc1cccnc1C(=O)N[C@@H](CC(C)C)C(=O)O,[M-H]-,48804,48806,249.12447,17,20.0,Cc1c(C(=O)N[C@@H](CC(C)C)C(=O)O)nccc1,4 +neg,test,2007,NEG-C013106,Cc1cccnc1Nc1nc(-c2cccc(-n3cnnn3)c2)cs1,[M-H]-,119646,119648,334.08804,14,20.0,Cc1c(Nc2nc(-c3cc(-n4cnnn4)ccc3)cs2)nccc1,9 +neg,test,2008,NEG-C013109,Cc1ccn(-c2cccc(NC(=O)c3cc(-c4ccoc4)n[nH]3)c2)n1,[M-H]-,202336,202338,332.1153,69,20.0,Cc1nn(-c2cccc(NC(=O)c3cc(-c4cocc4)n[nH]3)c2)cc1,7 +neg,test,2009,NEG-C013114,Cc1ccn(CC(C)(O)C(=O)O)c(=O)c1,[M-H]-,3941,3943,210.07718,21,20.0,Cc1cc(=O)n(CC(C)(O)C(=O)O)cc1,7 +neg,test,2010,NEG-C013124,Cc1ccnc(NC(=O)c2cccc(NC(=O)C3CCCC3)c2)c1,[M-H]-,255971,255973,322.1561,10,20.0,Cc1ccnc(NC(=O)c2cccc(NC(=O)C3CCCC3)c2)c1,3 +neg,test,2011,NEG-C013125,Cc1ccnc(NC(=O)c2cccc(NC(=O)c3cccnc3)c2C)c1,[M-H]-,278213,278215,345.1357,15,45.0,Cc1ccnc(NC(=O)c2cccc(NC(=O)c3cccnc3)c2C)c1,7 +neg,test,2012,NEG-C013128,Cc1ccnc(Oc2ccc(NC(=O)C3CC3c3ccc(F)cc3)cc2)n1,[M-H]-,305193,305195,362.13103,8,60.0,Cc1nc(Oc2ccc(NC(=O)C3CC3c3ccc(F)cc3)cc2)ncc1,4 +neg,test,2013,NEG-C013136,Cc1ccncc1Nc1nc(-c2ccc3nsnc3c2)cs1,[M-H]-,82956,82958,324.03831,20,60.0,Cc1ccncc1Nc1nc(-c2ccc3nsnc3c2)cs1,7 +neg,test,2014,NEG-C013145,Cc1ccsc1/C=N/NC(=O)c1ccc(-n2cccc2)cc1,[M-H]-,162453,162455,308.08631,22,60.0,Cc1ccsc1/C=N/NC(=O)c1ccc(-n2cccc2)cc1,7 +neg,test,2015,NEG-C013149,Cc1ccsc1C(O)CNC(=O)C(c1ccccc1)c1ccccc1,[M-H]-,311904,311906,350.12202,17,15.0,Cc1ccsc1C(O)CNC(=O)C(c1ccccc1)c1ccccc1,4 +neg,test,2016,NEG-C013166,Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]c1=O,[M-H]-,4588,4590,257.07791,16,20.0,Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]c1=O,7 +neg,test,2017,NEG-C013169,Cc1cn([C@H]2C=C[C@@H](CO)O2)c(=O)[nH]c1=O,[M-H]-,2700,2702,223.07243,18,20.0,Cc1cn([C@H]2C=C[C@@H](CO)O2)c(=O)[nH]c1=O,4 +neg,test,2018,NEG-C013178,Cc1cn2nnc(C(=O)N3CCCC3C3CCCC3)c2c(=O)[nH]1,[M-H]-,146407,146409,314.16225,53,20.0,Cc1cn2nnc(C(=O)N3CCCC3C3CCCC3)c2c(=O)[nH]1,4 +neg,test,2019,NEG-C013191,Cc1cnc(C)c(N2CCC(c3ncc[nH]3)CC2)n1,[M-H]-,73902,73904,256.15677,3,60.0,Cc1cnc(C)c(N2CCC(c3ncc[nH]3)CC2)n1,4 +neg,test,2020,NEG-C013193,Cc1cnc(Cl)nc1-c1ccc(N(Cc2ccc(CNC(=O)C(F)F)cc2)C(=O)c2ccc(O)cc2O)cc1,[M-H]-,497329,497331,551.13031,5,15.0,Cc1cnc(Cl)nc1-c1ccc(N(Cc2ccc(CNC(=O)C(F)F)cc2)C(=O)c2c(O)cc(O)cc2)cc1,4 +neg,test,2021,NEG-C013197,Cc1cnc(NC(=O)NC2CCN(CCc3ccccc3)CC2)s1,[M-H]-,232059,232061,343.15981,8,20.0,Cc1cnc(NC(=O)NC2CCN(CCc3ccccc3)CC2)s1,4 +neg,test,2022,NEG-C013200,Cc1cnc(NC(=O)c2cc(Oc3cnc(C(=O)N(C)C)nc3)c3cc(C)oc3c2)cn1,[M-H]-,332102,332104,431.14733,5,45.0,Cc1cnc(NC(=O)c2cc(Oc3cnc(C(=O)N(C)C)nc3)c3cc(C)oc3c2)cn1,3 +neg,test,2023,NEG-C013203,Cc1cnc(NC2CCOCC2)nc1-n1cnc(C(=O)N[C@H](CN)c2cc(F)cc(Cl)c2)c1,[M-H]-,338973,338975,472.16695,3,20.0,Cc1cnc(NC2CCOCC2)nc1-n1cnc(C(=O)N[C@H](CN)c2cc(F)cc(Cl)c2)c1,0 +neg,test,2024,NEG-C013206,Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1,[M-H]-,395911,395913,523.24968,16,45.0,Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cc(S(=O)(=O)NC(C)(C)C)ccc1,24 +neg,test,2025,NEG-C013217,Cc1cnn(-c2ccccc2)c1C(=O)NCCc1c[nH]c2ccccc12,[M-H]-,308905,308907,343.15643,15,30.0,Cc1c(C(=O)NCCc2c[nH]c3ccccc23)n(-c2ccccc2)nc1,4 +neg,test,2026,NEG-C013223,Cc1cnn(C)c1S(=O)(=O)NC1CCN(CC(F)(F)F)CC1,[M-H]-,31963,31965,339.11081,123,20.0,Cc1c(S(=O)(=O)NC2CCN(CC(F)(F)F)CC2)n(C)nc1,6 +neg,test,2027,NEG-C013230,Cc1cnn(C)c1S(=O)(=O)Nc1ccc(CCCC(=O)O)cc1,[M-H]-,103386,103388,336.10235,15,20.0,Cc1c(S(=O)(=O)Nc2ccc(CCCC(=O)O)cc2)n(C)nc1,7 +neg,test,2028,NEG-C013243,Cc1coc(NC(=O)c2sc3nc4c(c(C(F)(F)F)c3c2N)CCC4)n1,[M-H]-,119061,119063,381.06385,5,30.0,Cc1coc(NC(=O)c2c(N)c3c(C(F)(F)F)c4c(CCC4)nc3s2)n1,1 +neg,test,2029,NEG-C013245,Cc1coc2cc3oc(=O)c(CC(=O)N[C@H](Cc4c[nH]c5ccccc45)C(=O)O)c(C)c3cc12,[M-H]-,383661,383663,457.14051,13,20.0,Cc1coc2cc3c(cc12)c(C)c(CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O)c(=O)o3,7 +neg,test,2030,NEG-C013254,Cc1csc(C(=O)N2CCC(Nc3cc(C)ncn3)CC2)c1,[M-H]-,519736,519738,315.12851,5,60.0,Cc1csc(C(=O)N2CCC(Nc3cc(C)ncn3)CC2)c1,4 +neg,test,2031,NEG-C013256,Cc1csc(C(=O)NC(c2cccs2)C2CCOCC2)c1,[M-H]-,463078,463080,320.07844,12,30.0,Cc1csc(C(=O)NC(c2cccs2)C2CCOCC2)c1,4 +neg,test,2032,NEG-C013261,Cc1csc(C(=O)NCc2cc(-c3cccs3)nn2C)c1,[M-H]-,91089,91091,316.05838,5,60.0,Cc1csc(C(=O)NCc2cc(-c3cccs3)nn2C)c1,7 +neg,test,2033,NEG-C013269,Cc1csc(CNC(=O)C2CC(C(=O)O)=NN2c2ccccc2)n1,[M-H]-,128378,128380,343.08704,22,15.0,Cc1csc(CNC(=O)C2CC(C(=O)O)=NN2c2ccccc2)n1,4 +neg,test,2034,NEG-C013278,Cc1csc(NC(=O)c2cn(Cc3cccc(F)c3)nc2OCc2cccc(F)c2)n1,[M-H]-,544507,544509,439.10458,9,20.0,Cc1csc(NC(=O)c2cn(Cc3cccc(F)c3)nc2OCc2cccc(F)c2)n1,4 +neg,test,2035,NEG-C013290,Cc1n[nH]c(C)c1CC(=O)N1CCOC(CC(=O)O)C1,[M-H]-,50375,50377,280.13028,21,30.0,Cc1n[nH]c(C)c1CC(=O)N1CCOC(CC(=O)O)C1,4 +neg,test,2036,NEG-C013294,Cc1n[nH]c(C)c1CCC(=O)NC(Cc1ccccc1)c1nc2ccccc2n1C,[M-H]-,368219,368221,400.21428,15,20.0,Cc1n[nH]c(C)c1CCC(=O)NC(Cc1ccccc1)c1nc2ccccc2n1C,4 +neg,test,2037,NEG-C013310,Cc1n[nH]c(SCC(=O)Nc2ccc(Cl)cn2)nc1=O,[M-H]-,503472,503474,310.0171,29,20.0,Cc1n[nH]c(SCC(=O)Nc2ccc(Cl)cn2)nc1=O,7 +neg,test,2038,NEG-C013320,Cc1nc(-c2cc(C(=O)O)n(C)c2)cs1,[M-H]-,443,445,221.03902,5,60.0,Cc1nc(-c2cn(C)c(C(=O)O)c2)cs1,7 +neg,test,2039,NEG-C013346,Cc1nc(-c2ccccc2)ncc1C(=O)NC1CCC(CO)CC1,[M-H]-,480202,480204,324.17175,7,20.0,Cc1nc(-c2ccccc2)ncc1C(=O)NC1CCC(CO)CC1,4 +neg,test,2040,NEG-C013350,Cc1nc(-c2ccccc2)sc1CNC(=O)c1cccc(Br)c1,[M-H]-,527331,527333,385.00157,14,60.0,Cc1nc(-c2ccccc2)sc1CNC(=O)c1cccc(Br)c1,7 +neg,test,2041,NEG-C013355,Cc1nc(-c2cccnc2)[nH]c(=O)c1CC(=O)NC(C)C1CC1,[M-H]-,180776,180778,311.15135,7,20.0,Cc1c(CC(=O)NC(C)C2CC2)c(=O)[nH]c(-c2cnccc2)n1,6 +neg,test,2042,NEG-C013363,Cc1nc(-c2cnc(NC(C)C)n(C)c2=O)ccc1Oc1ccnc(-c2cnn(C)c2)c1,[M-H]-,355310,355312,430.1997,35,20.0,Cc1c(Oc2cc(-c3cn(C)nc3)ncc2)ccc(-c2cnc(NC(C)C)n(C)c2=O)n1,3 +neg,test,2043,NEG-C013365,Cc1nc(-n2cccc2)sc1C(=O)NC1CCn2nccc2C1,[M-H]-,132148,132150,326.10811,4,60.0,Cc1nc(-n2cccc2)sc1C(=O)NC1CCn2nccc2C1,7 +neg,test,2044,NEG-C013374,Cc1nc(=O)c2cc(CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)ccc2[nH]1,[M-H]-,314087,314089,457.11873,60,60.0,Cc1nc(=O)c2c(ccc(CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)c2)[nH]1,12 +neg,test,2045,NEG-C013375,Cc1nc(C#N)c(NCC(c2cccs2)N2CCOCC2)o1,[M-H]-,100280,100282,317.10777,11,20.0,Cc1nc(C#N)c(NCC(c2cccs2)N2CCOCC2)o1,4 +neg,test,2046,NEG-C013386,Cc1nc(C(=O)NCCn2ccnc2C)cc(C(F)(F)F)n1,[M-H]-,41570,41572,312.10777,11,20.0,Cc1nc(C(=O)NCCn2ccnc2C)cc(C(F)(F)F)n1,4 +neg,test,2047,NEG-C013413,Cc1nc(C)c2c(n1)N(Cc1ccc(-c3ccccc3-c3nn[nH]n3)cc1)C(=O)CC2,[M-H]-,350293,350295,410.17348,18,20.0,Cc1nc(C)c2CCC(=O)N(Cc3ccc(-c4ccccc4-c4n[nH]nn4)cc3)c2n1,4 +neg,test,2048,NEG-C013419,Cc1nc(C)n(CCC(=O)O)n1,[M-H]-,431267,431269,168.07785,10,20.0,Cc1nn(CCC(=O)O)c(C)n1,4 +neg,test,2049,NEG-C013424,Cc1nc(C2CCCN(c3nc(-c4cccnc4)nc4c3CCC4)C2)n[nH]1,[M-H]-,290865,290867,360.19422,6,20.0,Cc1nc(C2CCCN(c3nc(-c4cnccc4)nc4c3CCC4)C2)n[nH]1,6 +neg,test,2050,NEG-C013426,Cc1nc(C2CCCOC2)sc1C(=O)NCc1cccc(O)c1,[M-H]-,180060,180062,331.11219,21,20.0,Cc1c(C(=O)NCc2cc(O)ccc2)sc(C2CCCOC2)n1,4 +neg,test,2051,NEG-C013430,Cc1nc(C2CCN(C(=O)c3ccc4ncccc4c3)CC2)n[nH]1,[M-H]-,214692,214694,320.15168,21,60.0,Cc1nc(C2CCN(C(=O)c3ccc4ncccc4c3)CC2)n[nH]1,7 +neg,test,2052,NEG-C013441,Cc1nc(CC(=O)N2CCCCC2C(N)=O)n[nH]1,[M-H]-,18043,18045,250.13095,25,30.0,Cc1nc(CC(=O)N2CCCCC2C(N)=O)n[nH]1,7 +neg,test,2053,NEG-C013446,Cc1nc(CC(C)C)sc1C(=O)O,[M-H]-,442046,442048,198.05942,5,20.0,Cc1c(C(=O)O)sc(CC(C)C)n1,4 +neg,test,2054,NEG-C013453,Cc1nc(Cc2ccccc2)sc1C(=O)O,[M-H]-,23089,23091,232.04377,10,20.0,Cc1c(C(=O)O)sc(Cc2ccccc2)n1,4 +neg,test,2055,NEG-C013457,Cc1nc(Cn2cccc2C(=O)Nc2cccc(C#N)c2)no1,[M-H]-,461350,461352,306.09965,32,20.0,Cc1nc(Cn2cccc2C(=O)Nc2cccc(C#N)c2)no1,15 +neg,test,2056,NEG-C013461,Cc1nc(N(C)C2CN(c3ccc(-c4ccc(F)cc4)nn3)C2)c2cnn(C)c2n1,[M-H]-,310807,310809,403.18005,22,20.0,Cc1nc(N(C)C2CN(c3nnc(-c4ccc(F)cc4)cc3)C2)c2cnn(C)c2n1,3 +neg,test,2057,NEG-C013465,Cc1nc(N(C)CC2CN(c3ccc(C#N)cn3)C2)[nH]c(=O)c1F,[M-H]-,130724,130726,327.13751,13,45.0,Cc1nc(N(C)CC2CN(c3ccc(C#N)cn3)C2)[nH]c(=O)c1F,7 +neg,test,2058,NEG-C013472,Cc1nc(N2CCC[C@@H](C(=O)O)C2)cc(C(F)(F)F)n1,[M-H]-,505670,505672,288.09654,14,20.0,Cc1nc(C(F)(F)F)cc(N2CCC[C@@H](C(=O)O)C2)n1,4 +neg,test,2059,NEG-C013484,Cc1nc(N2CC[C@@H](O)C2)ncc1-c1cc(C(F)(F)F)cc2[nH]ncc12,[M-H]-,163985,163987,362.12342,16,20.0,Cc1nc(N2CC[C@@H](O)C2)ncc1-c1c2cn[nH]c2cc(C(F)(F)F)c1,3 +neg,test,2060,NEG-C013490,Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1csc(C(C)(C)C)n1,[M-H]-,191332,191334,392.12204,13,20.0,Cc1c(-c2csc(C(C)(C)C)n2)sc(NC(=O)N2CCC[C@H]2C(N)=O)n1,4 +neg,test,2061,NEG-C013504,Cc1nc(NC2CN(c3ccccn3)C2)cc(C(F)(F)F)n1,[M-H]-,61086,61088,308.11285,27,20.0,Cc1nc(NC2CN(c3ccccn3)C2)cc(C(F)(F)F)n1,7 +neg,test,2062,NEG-C013506,Cc1nc(NCCNC(=O)CCCc2ccccc2)cc(-n2ccnc2C)n1,[M-H]-,322242,322244,377.20953,12,20.0,Cc1nc(NCCNC(=O)CCCc2ccccc2)cc(-n2ccnc2C)n1,7 +neg,test,2063,NEG-C013518,Cc1nc(NS(=O)(=O)c2ccccc2)sc1C(=O)NCCc1c[nH]c2ccccc12,[M-H]-,309116,309118,439.09041,13,60.0,Cc1c(C(=O)NCCc2c[nH]c3ccccc23)sc(NS(=O)(=O)c2ccccc2)n1,5 +neg,test,2064,NEG-C013526,Cc1nc(Nc2ccccn2)sc1C(=O)N1CCSCC1,[M-H]-,67387,67389,319.06928,3,20.0,Cc1nc(Nc2ccccn2)sc1C(=O)N1CCSCC1,4 +neg,test,2065,NEG-C013528,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(C(=O)COCCOCCOCCNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)Cc3ccccc3)CC2)n1,[M-H]-,422138,422140,921.38538,12,20.0,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(C(=O)COCCOCCOCCNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)Cc3ccccc3)CC2)n1,3 +neg,test,2066,NEG-C013529,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1,[M-H]-,545680,545682,486.14845,123,20.0,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1,21 +neg,test,2067,NEG-C013538,Cc1nc([C@H]2COC[C@H]2NC(=O)Cc2ccc(C)c(C)c2)n[nH]1,[M-H]-,187631,187633,313.167,6,20.0,Cc1nc([C@H]2COC[C@H]2NC(=O)Cc2ccc(C)c(C)c2)n[nH]1,7 +neg,test,2068,NEG-C013541,Cc1nc2c(C(=O)NC3CCCN(c4cc(N5CCOCC5)ncn4)C3)cccc2[nH]1,[M-H]-,490781,490783,420.21535,6,20.0,Cc1nc2c(C(=O)NC3CCCN(c4ncnc(N5CCOCC5)c4)C3)cccc2[nH]1,5 +neg,test,2069,NEG-C013558,Cc1nc2cc(C(=O)O)ccc2n1CCO,[M-H]-,13244,13246,219.07752,5,30.0,Cc1nc2c(ccc(C(=O)O)c2)n1CCO,3 +neg,test,2070,NEG-C013579,Cc1nc2ccc(NC(=O)Cc3ccc(F)cc3)cc2s1,[M-H]-,119193,119195,299.06599,14,30.0,Cc1nc2ccc(NC(=O)Cc3ccc(F)cc3)cc2s1,7 +neg,test,2071,NEG-C013603,Cc1nc2ccccc2nc1N1CCCC(NS(=O)(=O)C2CC2)C1,[M-H]-,188206,188208,345.13907,3,20.0,Cc1nc2ccccc2nc1N1CCCC(NS(=O)(=O)C2CC2)C1,4 +neg,test,2072,NEG-C013610,Cc1nc2ccnn2c(C)c1CCC(=O)O,[M-H]-,14350,14352,218.0935,37,20.0,Cc1nc2ccnn2c(C)c1CCC(=O)O,4 +neg,test,2073,NEG-C013611,Cc1nc2cncc(N3CCN(Cc4nc5ccc(Cl)cc5c(=O)[nH]4)CC3)n2n1,[M-H]-,478721,478723,409.12976,68,20.0,Cc1nn2c(N3CCN(Cc4nc5c(cc(Cl)cc5)c(=O)[nH]4)CC3)cncc2n1,4 +neg,test,2074,NEG-C013628,Cc1nc2oc(-c3ccccc3)nc2cc1NC(=O)c1ccoc1,[M-H]-,199228,199230,318.08841,31,60.0,Cc1c(NC(=O)c2cocc2)cc2nc(-c3ccccc3)oc2n1,9 +neg,test,2075,NEG-C013647,Cc1ncc(C(=O)N[C@@H](CC(C)C)C(=O)O)s1,[M-H]-,17389,17391,255.08089,43,20.0,Cc1ncc(C(=O)N[C@@H](CC(C)C)C(=O)O)s1,7 +neg,test,2076,NEG-C013656,Cc1ncc(CSSCc2cnc(C)c(O)c2CO)c(CO)c1O,[M-H]-,519022,519024,367.07917,30,20.0,Cc1ncc(CSSCc2cnc(C)c(O)c2CO)c(CO)c1O,12 +neg,test,2077,NEG-C013660,Cc1ncc(NC(=O)C2(Cc3ccccc3)CCC2)cn1,[M-H]-,175191,175193,280.14554,97,20.0,Cc1ncc(NC(=O)C2(Cc3ccccc3)CCC2)cn1,7 +neg,test,2078,NEG-C013671,Cc1ncc([N+](=O)[O-])n1CCOC(=O)NC(Nc1ncccn1)C(Cl)(Cl)Cl,[M-H]-,41184,41186,436.01001,4,60.0,Cc1ncc([N+](=O)[O-])n1CCOC(=O)NC(Nc1ncccn1)C(Cl)(Cl)Cl,4 +neg,test,2079,NEG-C013674,Cc1ncc2n1CCC(C(=O)O)C2,[M-H]-,440919,440921,179.0826,11,20.0,Cc1ncc2CC(C(=O)O)CCn21,3 +neg,test,2080,NEG-C013675,Cc1nccc(CNC(=O)Nc2cc(C(C)(C)C)nn2C(C)(C)C)n1,[M-H]-,237027,237029,343.22518,4,60.0,Cc1nccc(CNC(=O)Nc2cc(C(C)(C)C)nn2C(C)(C)C)n1,7 +neg,test,2081,NEG-C013686,Cc1ncccc1NC(=O)c1ccc2c(c1)CC[C@@H]1C[C@@](OP(=O)(O)O)(C(F)(F)F)CC[C@@]21Cc1ccccc1,[M-H]-,402446,402448,573.17717,8,60.0,Cc1c(NC(=O)c2cc3c(cc2)[C@]2(Cc4ccccc4)CC[C@](OP(=O)(O)O)(C(F)(F)F)C[C@H]2CC3)cccn1,7 +neg,test,2082,NEG-C013687,Cc1nccn1-c1cc(C(=O)O)c2ccccc2n1,[M-H]-,56626,56628,252.07785,8,20.0,Cc1nccn1-c1nc2ccccc2c(C(=O)O)c1,7 +neg,test,2083,NEG-C013689,Cc1nccn1-c1cc(NCCNC(=O)c2ccco2)ncn1,[M-H]-,457955,457957,311.1262,7,60.0,Cc1nccn1-c1cc(NCCNC(=O)c2ccco2)ncn1,7 +neg,test,2084,NEG-C013714,Cc1ncsc1C(=O)N1C[C@@H](C(=O)O)[C@H](c2ccccc2)C1,[M-H]-,127163,127165,315.08089,31,20.0,Cc1c(C(=O)N2C[C@@H](C(=O)O)[C@H](c3ccccc3)C2)scn1,4 +neg,test,2085,NEG-C013724,Cc1nn(-c2ccc(F)cc2F)c(C)c1CC(=O)O,[M-H]-,37953,37955,265.07941,7,60.0,Cc1nn(-c2c(F)cc(F)cc2)c(C)c1CC(=O)O,3 +neg,test,2086,NEG-C013732,Cc1nn(-c2ccccc2)c(C(F)F)c1C(=O)O,[M-H]-,21699,21701,251.06376,22,15.0,Cc1nn(-c2ccccc2)c(C(F)F)c1C(=O)O,7 +neg,test,2087,NEG-C013740,Cc1nn(-c2ccccc2)cc1C(=O)Nc1cnn(C(F)F)c1,[M-H]-,85501,85503,316.10154,23,60.0,Cc1nn(-c2ccccc2)cc1C(=O)Nc1cn(C(F)F)nc1,7 +neg,test,2088,NEG-C013746,Cc1nn(-c2nc(CC(=O)Nc3nc(-c4ccccc4)cs3)cs2)c(C)c1Cl,[M-H]-,241012,241014,428.0412,21,20.0,Cc1nn(-c2nc(CC(=O)Nc3nc(-c4ccccc4)cs3)cs2)c(C)c1Cl,4 +neg,test,2089,NEG-C013754,Cc1nn(C(F)F)c(C)c1CC(=O)O,[M-H]-,501462,501464,203.06376,10,20.0,Cc1nn(C(F)F)c(C)c1CC(=O)O,4 +neg,test,2090,NEG-C013755,Cc1nn(C)c(-n2cncn2)c1C(=O)O,[M-H]-,438825,438827,206.06835,9,20.0,Cc1nn(C)c(-n2cncn2)c1C(=O)O,4 +neg,test,2091,NEG-C013761,Cc1nn(C)c(C(=O)NNC(=S)NCc2ccccc2)c1Cl,[M-H]-,65454,65456,336.06913,18,60.0,Cc1nn(C)c(C(=O)NNC(=S)NCc2ccccc2)c1Cl,7 +neg,test,2092,NEG-C013765,Cc1nn(C)c(C)c1-c1cc(C(=O)NCCn2cccc2)[nH]n1,[M-H]-,463329,463331,311.16258,6,20.0,Cc1nn(C)c(C)c1-c1cc(C(=O)NCCn2cccc2)[nH]n1,15 +neg,test,2093,NEG-C013769,Cc1nn(C)c(C)c1C(=O)NC(CC(=O)O)c1cccc(Cl)c1,[M-H]-,462385,462387,334.09639,7,20.0,Cc1nn(C)c(C)c1C(=O)NC(CC(=O)O)c1cc(Cl)ccc1,7 +neg,test,2094,NEG-C013782,Cc1nn(C)c(C)c1S(=O)(=O)N(C)CC(=O)O,[M-H]-,442702,442704,260.07105,59,20.0,Cc1nn(C)c(C)c1S(=O)(=O)N(C)CC(=O)O,7 +neg,test,2095,NEG-C013783,Cc1nn(C)c(C)c1S(=O)(=O)N1CCC(c2ccc(O)cc2)CC1,[M-H]-,190314,190316,348.13874,10,20.0,Cc1nn(C)c(C)c1S(=O)(=O)N1CCC(c2ccc(O)cc2)CC1,3 +neg,test,2096,NEG-C013795,Cc1nn(C)c2ncc(C(=O)N3CCCC(CC(=O)O)C3)cc12,[M-H]-,143573,143575,315.14627,4,20.0,Cc1nn(C)c2c1cc(C(=O)N1CCCC(CC(=O)O)C1)cn2,7 +neg,test,2097,NEG-C013806,Cc1nn(C)cc1CCC(=O)N1CCc2occc2C1C(=O)O,[M-H]-,139038,139040,316.13028,26,20.0,Cc1nn(C)cc1CCC(=O)N1CCc2c(cco2)C1C(=O)O,7 +neg,test,2098,NEG-C013807,Cc1nn(C)cc1S(=O)(=O)NC(=O)CC1CCC(C)(C)CC1,[M-H]-,114361,114363,326.15439,19,20.0,Cc1nn(C)cc1S(=O)(=O)NC(=O)CC1CCC(C)(C)CC1,4 +neg,test,2099,NEG-C013816,Cc1nn(CC(=O)Nc2cccnc2)c(C)c1Br,[M-H]-,24843,24845,307.02,15,45.0,Cc1nn(CC(=O)Nc2cccnc2)c(C)c1Br,7 +neg,test,2100,NEG-C013827,Cc1nn(CCC(=O)O)c(C)c1Cl,[M-H]-,435229,435231,201.04363,3,60.0,Cc1nn(CCC(=O)O)c(C)c1Cl,4 +neg,test,2101,NEG-C013832,Cc1nn(CCNC(=O)c2ccccc2SC(F)F)c(C)c1-c1ccco1,[M-H]-,248563,248565,390.10933,16,20.0,Cc1nn(CCNC(=O)c2ccccc2SC(F)F)c(C)c1-c1ccco1,4 +neg,test,2102,NEG-C013833,Cc1nn(CCNS(=O)(=O)C2CC2)c(C)c1-c1cccs1,[M-H]-,73500,73502,324.08459,3,20.0,Cc1nn(CCNS(=O)(=O)C2CC2)c(C)c1-c1cccs1,2 +neg,test,2103,NEG-C013841,Cc1nn(CCNS(=O)(=O)c2cccc(Cl)c2C)c(C)c1-c1ccsc1,[M-H]-,216186,216188,408.06127,14,60.0,Cc1nn(CCNS(=O)(=O)c2cccc(Cl)c2C)c(C)c1-c1ccsc1,7 +neg,test,2104,NEG-C013842,Cc1nn(CCNS(=O)(=O)c2ccccc2F)c(C)c1-c1cccs1,[M-H]-,171026,171028,378.07517,41,20.0,Cc1nn(CCNS(=O)(=O)c2ccccc2F)c(C)c1-c1cccs1,3 +neg,test,2105,NEG-C013843,Cc1nn(CCO)c(C(F)(F)F)c1C(=O)O,[M-H]-,502404,502406,237.04925,76,20.0,Cc1nn(CCO)c(C(F)(F)F)c1C(=O)O,4 +neg,test,2106,NEG-C013856,Cc1nnc(-c2cc(C)n(CC(=O)Nc3ccc(Br)cc3C)c2C)o1,[M-H]-,212267,212269,401.06186,11,20.0,Cc1nnc(-c2c(C)n(CC(=O)Nc3c(C)cc(Br)cc3)c(C)c2)o1,4 +neg,test,2107,NEG-C013859,Cc1nnc(-c2ccc(S(=O)(=O)NCc3ccco3)o2)o1,[M-H]-,22772,22774,308.03467,21,20.0,Cc1nnc(-c2ccc(S(=O)(=O)NCc3ccco3)o2)o1,4 +neg,test,2108,NEG-C013860,Cc1nnc(-c2ccc3ccn(CC(=O)Nc4cccc(CN5CCCC5)c4)c3c2)o1,[M-H]-,548979,548981,414.19355,7,20.0,Cc1nnc(-c2cc3c(cc2)ccn3CC(=O)Nc2cccc(CN3CCCC3)c2)o1,4 +neg,test,2109,NEG-C013872,Cc1nnc(N2CC(NC(=O)CCc3cccc(Cl)c3)C2)s1,[M-H]-,95404,95406,335.07388,13,20.0,Cc1nnc(N2CC(NC(=O)CCc3cccc(Cl)c3)C2)s1,7 +neg,test,2110,NEG-C013882,Cc1nnc(N2CC(NC(=O)c3ccccc3C(F)(F)F)C2)s1,[M-H]-,59291,59293,341.06894,24,60.0,Cc1nnc(N2CC(NC(=O)c3ccccc3C(F)(F)F)C2)s1,7 +neg,test,2111,NEG-C013884,Cc1nnc(NC(=O)C2CC(=O)N(C(C)c3ccccc3)C2)s1,[M-H]-,135580,135582,329.10777,3,20.0,Cc1nnc(NC(=O)C2CC(=O)N(C(C)c3ccccc3)C2)s1,7 +neg,test,2112,NEG-C013886,Cc1nnc(NC(=O)C2CC(=O)N(c3ccc(Cl)cc3)C2)s1,[M-H]-,59065,59067,335.0375,12,45.0,Cc1nnc(NC(=O)C2CC(=O)N(c3ccc(Cl)cc3)C2)s1,4 +neg,test,2113,NEG-C013888,Cc1nnc(NC(=O)CN2CCC3(CC2)NC(=O)N(C)C3=O)s1,[M-H]-,49569,49571,337.10883,12,45.0,Cc1nnc(NC(=O)CN2CCC3(CC2)NC(=O)N(C)C3=O)s1,12 +neg,test,2114,NEG-C013890,Cc1nnc(NC(=O)Cn2cnc3sccc3c2=O)s1,[M-H]-,20857,20859,306.01249,15,20.0,Cc1nnc(NC(=O)Cn2cnc3c(ccs3)c2=O)s1,7 +neg,test,2115,NEG-C013896,Cc1nnc(NC(=O)c2nc(S(=O)(=O)Cc3ccc(F)cc3)ncc2Cl)s1,[M-H]-,82204,82206,425.99031,20,60.0,Cc1nnc(NC(=O)c2nc(S(=O)(=O)Cc3ccc(F)cc3)ncc2Cl)s1,4 +neg,test,2116,NEG-C013899,Cc1nnc(SCC(=O)N/N=C/c2cn[nH]c2-c2ccc(Cl)c(Cl)c2)n1-c1ccccc1,[M-H]-,303890,303892,484.05196,56,20.0,Cc1nnc(SCC(=O)N/N=C/c2c(-c3cc(Cl)c(Cl)cc3)[nH]nc2)n1-c1ccccc1,4 +neg,test,2117,NEG-C013900,Cc1nnc(SCC(=O)NCc2ccc3c(c2)CCC(=O)N3)s1,[M-H]-,94305,94307,347.06419,13,20.0,Cc1nnc(SCC(=O)NCc2ccc3c(c2)CCC(=O)N3)s1,7 +neg,test,2118,NEG-C013906,Cc1nnc2cc(N3CCN(C(=O)Nc4ccc5c(c4)OCCO5)CC3)cnn12,[M-H]-,257517,257519,394.16331,44,20.0,Cc1nnc2cc(N3CCN(C(=O)Nc4ccc5c(c4)OCCO5)CC3)cnn12,4 +neg,test,2119,NEG-C013915,Cc1nnc2ccc(NCCn3nc(-c4ccc(F)cc4)ccc3=O)nn12,[M-H]-,203777,203779,364.13276,10,20.0,Cc1nnc2ccc(NCCn3nc(-c4ccc(F)cc4)ccc3=O)nn12,7 +neg,test,2120,NEG-C013923,Cc1nnc2n1CC(NC(=O)Nc1cccc(CN3CCCCC3=O)c1)CC2,[M-H]-,540353,540355,381.20445,37,20.0,Cc1nnc2CCC(NC(=O)Nc3cccc(CN4CCCCC4=O)c3)Cn12,4 +neg,test,2121,NEG-C013940,Cc1nnsc1C(=O)NCC1(O)CCCCC1,[M-H]-,17931,17933,254.09687,6,60.0,Cc1c(C(=O)NCC2(O)CCCCC2)snn1,7 +neg,test,2122,NEG-C013946,Cc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1,[M-H]-,401904,401906,481.1769,22,30.0,Cc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1,15 +neg,test,2123,NEG-C013951,Cc1noc(-c2ccccc2)c1C(=O)O,[M-H]-,21027,21029,202.05097,16,60.0,Cc1noc(-c2ccccc2)c1C(=O)O,4 +neg,test,2124,NEG-C013952,Cc1noc(-c2ccccc2)c1NC(=O)C1CCNC(=O)C1,[M-H]-,130925,130927,298.11971,48,20.0,Cc1noc(-c2ccccc2)c1NC(=O)C1CCNC(=O)C1,7 +neg,test,2125,NEG-C013954,Cc1noc(-c2ccccc2C(=O)Nc2ccncc2)n1,[M-H]-,84298,84300,279.08875,52,20.0,Cc1noc(-c2ccccc2C(=O)Nc2ccncc2)n1,4 +neg,test,2126,NEG-C013955,Cc1noc(C(C)C)c1C(=O)NCC(C)(O)C(=O)O,[M-H]-,31482,31484,269.1143,150,20.0,Cc1noc(C(C)C)c1C(=O)NCC(C)(O)C(=O)O,7 +neg,test,2127,NEG-C013976,Cc1noc(C)c1C(=O)NCC(c1ccco1)c1cccs1,[M-H]-,127248,127250,315.08089,9,20.0,Cc1noc(C)c1C(=O)NCC(c1ccco1)c1cccs1,4 +neg,test,2128,NEG-C013979,Cc1noc(C)c1C(=O)NCC1(N2CCSCC2)CCOCC1,[M-H]-,464977,464979,338.15439,24,45.0,Cc1noc(C)c1C(=O)NCC1(N2CCSCC2)CCOCC1,4 +neg,test,2129,NEG-C013981,Cc1noc(C)c1C(=O)NCc1ccnc(-c2cccs2)c1,[M-H]-,124097,124099,312.08122,19,20.0,Cc1noc(C)c1C(=O)NCc1ccnc(-c2cccs2)c1,7 +neg,test,2130,NEG-C013982,Cc1noc(C)c1C(=O)Nc1ccc(C(=O)NCCC(=O)O)cc1,[M-H]-,131438,131440,330.10955,74,20.0,Cc1noc(C)c1C(=O)Nc1ccc(C(=O)NCCC(=O)O)cc1,7 +neg,test,2131,NEG-C013990,Cc1noc(C)c1CC(=O)NC1(CO)CCCC1,[M-H]-,51080,51082,251.14012,10,60.0,Cc1noc(C)c1CC(=O)NC1(CO)CCCC1,4 +neg,test,2132,NEG-C013991,Cc1noc(C)c1CC(=O)NCC(O)c1ccc(-n2cccn2)cc1,[M-H]-,219124,219126,339.14627,22,60.0,Cc1noc(C)c1CC(=O)NCC(O)c1ccc(-n2cccn2)cc1,7 +neg,test,2133,NEG-C013997,Cc1noc(C)c1CC(=O)NCCn1nc(C(F)(F)F)ccc1=O,[M-H]-,63625,63627,343.10235,7,20.0,Cc1noc(C)c1CC(=O)NCCn1nc(C(F)(F)F)ccc1=O,3 +neg,test,2134,NEG-C014006,Cc1noc(C)c1CCC(=O)N(C)C(C)C(=O)O,[M-H]-,31426,31428,253.11938,31,30.0,Cc1noc(C)c1CCC(=O)N(C)C(C)C(=O)O,4 +neg,test,2135,NEG-C014013,Cc1noc(C)c1CN1CC(O)=C(c2nc3ccccc3[nH]2)C1=N,[M-H]-,168809,168811,322.13095,61,20.0,Cc1noc(C)c1CN1CC(O)=C(c2nc3ccccc3[nH]2)C1=N,7 +neg,test,2136,NEG-C014019,Cc1noc(C)c1NC(=O)Cn1nc2n(c1=O)CCCC2,[M-H]-,508123,508125,290.12586,39,20.0,Cc1noc(C)c1NC(=O)Cn1nc2CCCCn2c1=O,4 +neg,test,2137,NEG-C014025,Cc1noc(C)c1S(=O)(=O)NC1CN(c2ccccn2)C1,[M-H]-,46087,46089,307.08704,46,20.0,Cc1noc(C)c1S(=O)(=O)NC1CN(c2ccccn2)C1,7 +neg,test,2138,NEG-C014026,Cc1noc(C)c1S(=O)(=O)NCC(O)(c1ccco1)C1CC1,[M-H]-,71897,71899,325.08637,20,60.0,Cc1noc(C)c1S(=O)(=O)NCC(O)(c1ccco1)C1CC1,15 +neg,test,2139,NEG-C014033,Cc1noc(C2CCCN(C(=O)CNC(=O)c3ccc(F)c(F)c3)C2)n1,[M-H]-,170676,170678,363.12742,21,20.0,Cc1noc(C2CCCN(C(=O)CNC(=O)c3cc(F)c(F)cc3)C2)n1,4 +neg,test,2140,NEG-C014034,Cc1noc(C2CCCN(CCOc3cccc(C(=O)O)c3)C2)n1,[M-H]-,183880,183882,330.14593,31,20.0,Cc1noc(C2CCCN(CCOc3cccc(C(=O)O)c3)C2)n1,4 +neg,test,2141,NEG-C014035,Cc1noc(C2CCN(C(=O)Nc3ccc4c(c3)NC(=O)C(C)O4)CC2)n1,[M-H]-,475057,475059,370.15208,6,20.0,Cc1noc(C2CCN(C(=O)Nc3cc4c(cc3)OC(C)C(=O)N4)CC2)n1,7 +neg,test,2142,NEG-C014039,Cc1noc(CNC(=O)C2CC(=O)N(c3ccc(F)cc3)C2)n1,[M-H]-,90181,90183,317.10554,26,60.0,Cc1noc(CNC(=O)C2CC(=O)N(c3ccc(F)cc3)C2)n1,7 +neg,test,2143,NEG-C014045,Cc1noc(CNS(=O)(=O)c2ccc(Br)s2)n1,[M-H]-,438212,438214,335.91177,14,30.0,Cc1noc(CNS(=O)(=O)c2ccc(Br)s2)n1,7 +neg,test,2144,NEG-C014047,Cc1noc(NC(=O)Cn2cnc3sc(C)c(C)c3c2=O)n1,[M-H]-,40679,40681,318.06663,36,60.0,Cc1noc(NC(=O)Cn2cnc3c(c(C)c(C)s3)c2=O)n1,7 +neg,test,2145,NEG-C014052,Cc1noc2c1-c1ccc(-c3cnn(C)c3)cc1C(c1ccc(Cl)cc1)=N[C@H]2CC(N)=O,[M-H]-,362198,362200,444.12328,11,15.0,Cc1noc2c1-c1c(cc(-c3cn(C)nc3)cc1)C(c1ccc(Cl)cc1)=N[C@H]2CC(N)=O,4 +neg,test,2146,NEG-C014058,Cc1noc2ncn(CC(=O)NCCCN3CCN(C4CCCCC4)CC3)c(=O)c12,[M-H]-,326838,326840,415.24631,8,60.0,Cc1noc2c1c(=O)n(CC(=O)NCCCN1CCN(C3CCCCC3)CC1)cn2,7 +neg,test,2147,NEG-C014068,Cc1nsc(N2CCN(c3nc(C(F)F)cc(=O)[nH]3)CC2)n1,[M-H]-,449755,449757,327.08451,66,20.0,Cc1nsc(N2CCN(c3nc(C(F)F)cc(=O)[nH]3)CC2)n1,7 +neg,test,2148,NEG-C014072,Cc1nsc2ncc(C(=O)O)cc12,[M-H]-,558761,558763,193.00772,12,20.0,Cc1nsc2c1cc(C(=O)O)cn2,7 +neg,test,2149,NEG-C014118,Cc1ocnc1C(=O)NCc1c(C(=O)O)oc2ccccc12,[M-H]-,84201,84203,299.06734,29,20.0,Cc1c(C(=O)NCc2c(C(=O)O)oc3ccccc23)nco1,4 +neg,test,2150,NEG-C014125,Cc1onc(-c2ccc(F)cc2)c1C(=O)O,[M-H]-,20119,20121,220.04155,37,15.0,Cc1c(C(=O)O)c(-c2ccc(F)cc2)no1,7 +neg,test,2151,NEG-C014130,Cc1onc(-c2ccccc2)c1C(=O)NCc1ccc(Cl)cc1,[M-H]-,527409,527411,325.07493,9,20.0,Cc1onc(-c2ccccc2)c1C(=O)NCc1ccc(Cl)cc1,7 +neg,test,2152,NEG-C014147,Cc1oncc1C(=O)N(CCc1cccs1)Cc1ccoc1,[M-H]-,127305,127307,315.08089,3,20.0,Cc1oncc1C(=O)N(CCc1cccs1)Cc1ccoc1,1 +neg,test,2153,NEG-C014153,Cc1oncc1C(=O)Nc1ccc(NC(=O)C2CC23CCNCC3)cc1,[M-H]-,260231,260233,353.16192,8,20.0,Cc1c(C(=O)Nc2ccc(NC(=O)C3CC34CCNCC4)cc2)cno1,7 +neg,test,2154,NEG-C014154,Cc1oncc1C(=O)Nc1ccc2c(c1)N(C(=O)C1CCCC1)CC2,[M-H]-,256403,256405,338.15102,10,60.0,Cc1oncc1C(=O)Nc1ccc2c(c1)N(C(=O)C1CCCC1)CC2,4 +neg,test,2155,NEG-C014157,Cc1sc(-c2cc(C(F)(F)F)[nH]n2)cc1S(=O)(=O)NCCc1cccs1,[M-H]-,87517,87519,420.01275,7,60.0,Cc1sc(-c2cc(C(F)(F)F)[nH]n2)cc1S(=O)(=O)NCCc1cccs1,5 +neg,test,2156,NEG-C014164,Cc1sc(-c2nnc(C(C)C)o2)cc1NS(C)(=O)=O,[M-H]-,16502,16504,300.04821,47,20.0,Cc1sc(-c2nnc(C(C)C)o2)cc1NS(C)(=O)=O,9 +neg,test,2157,NEG-C014167,Cc1sc(C(=O)O)cc1CN(C)C(C)c1ccc(S(N)(=O)=O)cc1,[M-H]-,519005,519007,367.07917,26,60.0,Cc1c(CN(C)C(C)c2ccc(S(N)(=O)=O)cc2)cc(C(=O)O)s1,4 +neg,test,2158,NEG-C014173,Cc1sc(NC(=O)COc2ccc(F)cc2F)c(C#N)c1C,[M-H]-,512133,512135,321.05148,56,60.0,Cc1sc(NC(=O)COc2ccc(F)cc2F)c(C#N)c1C,7 +neg,test,2159,NEG-C014193,Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCNC(=O)COc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)c1nnc(C)n1-2,[M-H]-,499341,499343,783.21217,62,60.0,Cc1c(C)c2c(s1)-n1c(C)nnc1[C@H](CC(=O)NCCCCNC(=O)COc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)N=C2c1ccc(Cl)cc1,7 +neg,test,2160,NEG-C014196,Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)O)c1nnc(C)n1-2,[M-H]-,242992,242994,399.0688,8,60.0,Cc1c(C)c2c(s1)-n1c(C)nnc1[C@H](CC(=O)O)N=C2c1ccc(Cl)cc1,4 +neg,test,2161,NEG-C014215,Clc1cc2c(NC3CCCC3)nnc(-c3ccncc3)c2cc1Cl,[M-H]-,202882,202884,357.06793,45,20.0,Clc1c(Cl)cc2c(-c3ccncc3)nnc(NC3CCCC3)c2c1,7 +neg,test,2162,NEG-C014216,Clc1ccc(-c2nc(NCc3cccnc3)c3ccccc3n2)cc1,[M-H]-,274428,274430,345.09125,59,20.0,Clc1ccc(-c2nc(NCc3cccnc3)c3ccccc3n2)cc1,5 +neg,test,2163,NEG-C014221,Clc1ccc(CNc2ncnc3ccc(Cl)cc23)cc1,[M-H]-,82066,82068,302.02573,14,60.0,Clc1ccc(CNc2ncnc3ccc(Cl)cc23)cc1,4 +neg,test,2164,NEG-C014226,Clc1ccc(Nc2cccc(-c3cn[nH]c3)c2)cc1,[M-H]-,83184,83186,268.0647,8,20.0,Clc1ccc(Nc2cccc(-c3c[nH]nc3)c2)cc1,2 +neg,test,2165,NEG-C014230,Clc1ccc(OCc2ccccc2Cl)c(CNc2ncn[nH]2)c1,[M-H]-,119816,119818,347.04719,38,20.0,Clc1ccc(OCc2ccccc2Cl)c(CNc2ncn[nH]2)c1,7 +neg,test,2166,NEG-C014232,Clc1ccc2c(NCCCCN3CCOCC3)ncnc2c1,[M-H]-,144840,144842,319.13311,44,20.0,Clc1cc2ncnc(NCCCCN3CCOCC3)c2cc1,4 +neg,test,2167,NEG-C014233,Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2,[M-H]-,163299,163301,312.09091,58,20.0,Clc1cc2c(cc1)Oc1ccccc1N=C2N1CCNCC1,4 +neg,test,2168,NEG-C014238,Clc1cccc(C2(CNC(c3ccccc3)c3ncn[nH]3)CC2)c1,[M-H]-,248328,248330,337.12255,13,60.0,Clc1cccc(C2(CNC(c3ccccc3)c3ncn[nH]3)CC2)c1,9 +neg,test,2169,NEG-C014251,Cn1[nH]cc(C(=O)O)c1=O,[M-H]-,427616,427618,141.03057,7,20.0,Cn1[nH]cc(C(=O)O)c1=O,4 +neg,test,2170,NEG-C014259,Cn1c(=O)[nH]c(=O)c2cc(C(=O)NCCOc3ncccc3Cl)cnc21,[M-H]-,120261,120263,374.06616,12,60.0,Cn1c(=O)[nH]c(=O)c2c1ncc(C(=O)NCCOc1c(Cl)cccn1)c2,4 +neg,test,2171,NEG-C014261,Cn1c(=O)[nH]c2[nH]c(=O)[nH]c2c1=O,[M-H]-,429948,429950,181.03671,24,20.0,Cn1c(=O)[nH]c2c([nH]c(=O)[nH]2)c1=O,4 +neg,test,2172,NEG-C014265,Cn1c(=O)[nH]c2ccc(C(=O)N3CCOC(c4ccco4)C3)cc21,[M-H]-,168040,168042,326.11463,27,60.0,Cn1c(=O)[nH]c2c1cc(C(=O)N1CCOC(c3ccco3)C1)cc2,3 +neg,test,2173,NEG-C014291,Cn1c(=O)c2c(nc(N)n2CCCOc2ccccc2)n(C)c1=O,[M-H]-,140254,140256,328.14151,6,30.0,Cn1c(=O)c2c(nc(N)n2CCCOc2ccccc2)n(C)c1=O,7 +neg,test,2174,NEG-C014297,Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(-c3ccccc3)nn2)n(C)c1=O,[M-H]-,244168,244170,390.13201,25,60.0,Cn1c(=O)c2c(ncn2CC(=O)Nc2nnc(-c3ccccc3)cc2)n(C)c1=O,4 +neg,test,2175,NEG-C014306,Cn1c(=O)c2cc(C(=O)Nc3ccc(CCN4CCOCC4)cc3)n(C)c2n(C)c1=O,[M-H]-,342516,342518,424.19903,30,60.0,Cn1c(=O)c2c(n(C)c(C(=O)Nc3ccc(CCN4CCOCC4)cc3)c2)n(C)c1=O,4 +neg,test,2176,NEG-C014321,Cn1c(=O)n(C)c2nc(NC(=O)CCC(=O)N3CCC(C)(c4ccccc4)CC3)ccc21,[M-H]-,369556,369558,434.21976,9,45.0,Cn1c(=O)n(C)c2c1ccc(NC(=O)CCC(=O)N1CCC(C)(c3ccccc3)CC1)n2,4 +neg,test,2177,NEG-C014322,Cn1c(=O)n(CC(=O)O)c2ccccc21,[M-H]-,533,535,205.06187,15,20.0,Cn1c(=O)n(CC(=O)O)c2ccccc21,7 +neg,test,2178,NEG-C014325,Cn1c(=O)oc2cc(NC(=O)NCC3CCN(c4ccc(F)cc4)C3)ccc21,[M-H]-,284618,284620,383.15249,5,20.0,Cn1c(=O)oc2c1ccc(NC(=O)NCC1CCN(c3ccc(F)cc3)C1)c2,4 +neg,test,2179,NEG-C014329,Cn1c(C#N)ccc1-c1ccc2c(c1)C(C)(C)OC(=S)N2,[M-H]-,124531,124533,296.08631,29,60.0,Cn1c(C#N)ccc1-c1cc2c(cc1)NC(=S)OC2(C)C,7 +neg,test,2180,NEG-C014333,Cn1c(C(=O)NCC2CCCO2)cc2c(=O)oc3ccccc3c21,[M-H]-,210851,210853,325.11938,6,60.0,Cn1c(C(=O)NCC2CCCO2)cc2c(=O)oc3ccccc3c21,4 +neg,test,2181,NEG-C014341,Cn1c(C(=O)O)cc(Br)c1Br,[M-H]-,557556,557558,279.86143,6,20.0,Cn1c(C(=O)O)cc(Br)c1Br,4 +neg,test,2182,NEG-C014346,Cn1c(C(F)(F)C(=O)O)nc2ccccc21,[M-H]-,7767,7769,225.04811,19,15.0,Cn1c(C(F)(F)C(=O)O)nc2ccccc21,4 +neg,test,2183,NEG-C014350,Cn1c(C2C(C3CC3)CCN2C(=O)c2cnc3c(c2)CCOC3)n[nH]c1=O,[M-H]-,262958,262960,368.17281,10,20.0,Cn1c(C2C(C3CC3)CCN2C(=O)c2cc3c(COCC3)nc2)n[nH]c1=O,4 +neg,test,2184,NEG-C014352,Cn1c(CCC(=O)O)nc2ccccc2c1=O,[M-H]-,24281,24283,231.07752,6,60.0,Cn1c(CCC(=O)O)nc2ccccc2c1=O,4 +neg,test,2185,NEG-C014364,Cn1c(CNC(=O)c2ccccc2)nnc1SCc1ccc(Cl)c(Cl)c1,[M-H]-,472089,472091,405.03491,9,30.0,Cn1c(CNC(=O)c2ccccc2)nnc1SCc1ccc(Cl)c(Cl)c1,7 +neg,test,2186,NEG-C014367,Cn1c(CSc2nc(=O)c3ccccc3[nH]2)nc2ccccc21,[M-H]-,160144,160146,321.08156,57,20.0,Cn1c(CSc2nc(=O)c3ccccc3[nH]2)nc2ccccc21,4 +neg,test,2187,NEG-C014375,Cn1c(N2CC[C@@H](NC(=O)Cn3cnc4ccccc43)C2)cc(=O)n(C)c1=O,[M-H]-,260709,260711,381.16806,4,20.0,Cn1c(N2CC[C@@H](NC(=O)Cn3cnc4ccccc43)C2)cc(=O)n(C)c1=O,6 +neg,test,2188,NEG-C014377,Cn1c(N2CC[C@@H](Nc3ncnn4cccc34)C2)cc(=O)n(C)c1=O,[M-H]-,140642,140644,340.15275,25,20.0,Cn1c(N2CC[C@@H](Nc3ncnn4cccc34)C2)cc(=O)n(C)c1=O,4 +neg,test,2189,NEG-C014378,Cn1c(NC(=O)CCC2CCOCC2)nc2c(Cl)cccc21,[M-H]-,141278,141280,320.11713,8,45.0,Cn1c(NC(=O)CCC2CCOCC2)nc2c1cccc2Cl,3 +neg,test,2190,NEG-C014381,Cn1c(NC(=S)Nc2ccc(Cl)cc2)cc(=O)n(C)c1=O,[M-H]-,39638,39640,323.0375,16,30.0,Cn1c(NC(=S)Nc2ccc(Cl)cc2)cc(=O)n(C)c1=O,7 +neg,test,2191,NEG-C014388,Cn1c(SCC(=O)Nc2ccc(Cl)cc2)cc(=O)n(C)c1=O,[M-H]-,60463,60465,338.03716,55,20.0,Cn1c(SCC(=O)Nc2ccc(Cl)cc2)cc(=O)n(C)c1=O,4 +neg,test,2192,NEG-C014389,Cn1c(SCC(=O)Nc2ccccc2)nnc1-c1ccco1,[M-H]-,88331,88333,313.07647,22,20.0,Cn1c(SCC(=O)Nc2ccccc2)nnc1-c1ccco1,4 +neg,test,2193,NEG-C014398,Cn1c2c(c(=O)n(C)c1=O)C(c1ccc(C(F)(F)F)cc1)C1=C(CC(C)(C)CC1=O)N2,[M-H]-,489771,489773,432.15405,3,20.0,Cn1c2c(c(=O)n(C)c1=O)C(c1ccc(C(F)(F)F)cc1)C1=C(CC(C)(C)CC1=O)N2,5 +neg,test,2194,NEG-C014402,Cn1cc(-c2cc(CNC(=O)Cc3cccs3)ccn2)cn1,[M-H]-,128653,128655,311.09721,6,30.0,Cn1cc(-c2cc(CNC(=O)Cc3cccs3)ccn2)cn1,4 +neg,test,2195,NEG-C014407,Cn1cc(-c2ccc(CNC(=O)c3cc4ccccc4s3)cn2)cn1,[M-H]-,532839,532841,347.09721,11,20.0,Cn1cc(-c2ccc(CNC(=O)c3cc4ccccc4s3)cn2)cn1,4 +neg,test,2196,NEG-C014414,Cn1cc(-c2ccco2)nc1CCNC(=O)c1ccc(Cl)s1,[M-H]-,86859,86861,334.04225,6,20.0,Cn1cc(-c2ccco2)nc1CCNC(=O)c1ccc(Cl)s1,4 +neg,test,2197,NEG-C014416,Cn1cc(-c2ccoc2C(=O)O)cn1,[M-H]-,445642,445644,191.04622,31,20.0,Cn1cc(-c2c(C(=O)O)occ2)cn1,4 +neg,test,2198,NEG-C014421,Cn1cc(-c2cncc(C(=O)O)c2)cn1,[M-H]-,9307,9309,202.0622,3,20.0,Cn1cc(-c2cc(C(=O)O)cnc2)cn1,3 +neg,test,2199,NEG-C014432,Cn1cc(/C=C/C(=O)c2cccc(F)c2)cc1/C=C/C(=O)NO,[M-H]-,161894,161896,313.0994,16,60.0,Cn1cc(/C=C/C(=O)c2cc(F)ccc2)cc1/C=C/C(=O)NO,4 +neg,test,2200,NEG-C014444,Cn1cc(C(=O)NC2CCN(c3nc4c(F)cccc4o3)CC2)cn1,[M-H]-,171184,171186,342.13718,10,30.0,Cn1cc(C(=O)NC2CCN(c3nc4c(cccc4F)o3)CC2)cn1,4 +neg,test,2201,NEG-C014450,Cn1cc(C(=O)N[C@@H]2C[C@H]2c2ccc(Br)c(F)c2)c2ccccc2c1=O,[M-H]-,275062,275064,413.03064,13,20.0,Cn1cc(C(=O)N[C@@H]2C[C@H]2c2cc(F)c(Br)cc2)c2ccccc2c1=O,4 +neg,test,2202,NEG-C014453,Cn1cc(C(=O)Nc2cccc(-c3cn[nH]c3)c2)c(C(C)(C)C)n1,[M-H]-,221883,221885,322.16733,17,45.0,Cn1cc(C(=O)Nc2cccc(-c3c[nH]nc3)c2)c(C(C)(C)C)n1,4 +neg,test,2203,NEG-C014455,Cn1cc(C(=O)Nc2ccncc2)c(C2CCOCC2)n1,[M-H]-,99990,99992,285.1357,5,45.0,Cn1cc(C(=O)Nc2ccncc2)c(C2CCOCC2)n1,5 +neg,test,2204,NEG-C014461,Cn1cc(C(=O)O)c(C(F)F)n1,[M-H]-,429791,429793,175.03246,17,20.0,Cn1cc(C(=O)O)c(C(F)F)n1,4 +neg,test,2205,NEG-C014473,Cn1cc(C2C(=O)N=C(c3ccccc3)NN2C(=O)c2ccccc2)c2ccccc21,[M-H]-,550122,550124,407.15135,31,60.0,Cn1cc(C2C(=O)N=C(c3ccccc3)NN2C(=O)c2ccccc2)c2ccccc21,7 +neg,test,2206,NEG-C014478,Cn1cc(CC(NS(=O)(=O)c2ccc(F)cc2F)C(=O)O)cn1,[M-H]-,451238,451240,344.05221,42,30.0,Cn1cc(CC(NS(=O)(=O)c2c(F)cc(F)cc2)C(=O)O)cn1,7 +neg,test,2207,NEG-C014482,Cn1cc(CCCNC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)cn1,[M-H]-,231877,231879,375.14964,12,20.0,Cn1cc(CCCNC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2)cn1,7 +neg,test,2208,NEG-C014486,Cn1cc(CCNc2nccn3nc(C(F)(F)F)cc23)cn1,[M-H]-,40040,40042,309.1081,11,20.0,Cn1cc(CCNc2nccn3nc(C(F)(F)F)cc23)cn1,7 +neg,test,2209,NEG-C014500,Cn1cc(NC(=O)N2CCOC3(CCCC3)C2)c(-c2ccccc2)n1,[M-H]-,264938,264940,339.18265,10,20.0,Cn1cc(NC(=O)N2CCOC3(CCCC3)C2)c(-c2ccccc2)n1,4 +neg,test,2210,NEG-C014513,Cn1cc(S(=O)(=O)N2CCCCC2)cc1C(=O)O,[M-H]-,17469,17471,271.0758,17,60.0,Cn1cc(S(=O)(=O)N2CCCCC2)cc1C(=O)O,7 +neg,test,2211,NEG-C014518,Cn1cc(S(=O)(=O)NC2CCc3c(Cl)cccc32)cn1,[M-H]-,41232,41234,310.04225,28,30.0,Cn1cc(S(=O)(=O)NC2CCc3c2cccc3Cl)cn1,4 +neg,test,2212,NEG-C014523,Cn1cc(S(=O)(=O)NCc2cccnc2-c2ccco2)cn1,[M-H]-,62105,62107,317.07139,7,20.0,Cn1cc(S(=O)(=O)NCc2cccnc2-c2ccco2)cn1,4 +neg,test,2213,NEG-C014526,Cn1cc(S(=O)(=O)Nc2ccc3c(c2)N(C(=O)C2CC2)CC3)cn1,[M-H]-,135934,135936,345.10269,3,20.0,Cn1cc(S(=O)(=O)Nc2ccc3c(c2)N(C(=O)C2CC2)CC3)cn1,7 +neg,test,2214,NEG-C014532,Cn1cc([C@H]2OCCC[C@@H]2NC(=O)Nc2ccc(N3CCOCC3)nc2)cn1,[M-H]-,480862,480864,385.19936,6,30.0,Cn1cc([C@H]2OCCC[C@@H]2NC(=O)Nc2cnc(N3CCOCC3)cc2)cn1,4 +neg,test,2215,NEG-C014536,Cn1ccc(-c2cc(C(=O)O)[nH]n2)c1,[M-H]-,446252,446254,190.0622,8,20.0,Cn1ccc(-c2n[nH]c(C(=O)O)c2)c1,4 +neg,test,2216,NEG-C014540,Cn1ccc(C(=O)N2CCC(C(=O)O)CC2)cc1=O,[M-H]-,45659,45661,263.10373,8,60.0,Cn1ccc(C(=O)N2CCC(C(=O)O)CC2)cc1=O,7 +neg,test,2217,NEG-C014557,Cn1ccc2ccc(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)cc21,[M-H]-,246248,246250,321.12447,41,20.0,Cn1ccc2c1cc(C(=O)N[C@@H](Cc1ccccc1)C(=O)O)cc2,4 +neg,test,2218,NEG-C014561,Cn1cccc1-c1noc(CNC(=O)c2ccc3[nH]ccc3c2)n1,[M-H]-,162763,162765,320.1153,16,60.0,Cn1cccc1-c1noc(CNC(=O)c2ccc3[nH]ccc3c2)n1,7 +neg,test,2219,NEG-C014572,Cn1ccnc1-c1cccc(NC(=O)N2CCCC(CO)C2)c1,[M-H]-,187623,187625,313.167,23,20.0,Cn1ccnc1-c1cc(NC(=O)N2CCCC(CO)C2)ccc1,4 +neg,test,2220,NEG-C014576,Cn1ccnc1C(=O)c1cccc(NC(=O)CCCn2cnnn2)c1,[M-H]-,132311,132313,338.1371,13,20.0,Cn1ccnc1C(=O)c1cccc(NC(=O)CCCn2cnnn2)c1,7 +neg,test,2221,NEG-C014602,Cn1cnc2cc(CNC(=O)c3ccc4cc[nH]c4c3)ccc21,[M-H]-,528045,528047,303.12514,10,60.0,Cn1cnc2cc(CNC(=O)c3ccc4cc[nH]c4c3)ccc21,3 +neg,test,2222,NEG-C014617,Cn1cnnc1CNC(=O)c1ccc(-n2cnnn2)cc1Cl,[M-H]-,22410,22412,317.06716,16,60.0,Cn1cnnc1CNC(=O)c1c(Cl)cc(-n2cnnn2)cc1,4 +neg,test,2223,NEG-C014618,Cn1cnnc1N1CCN(C(C(=O)O)c2ccc(F)cc2)CC1,[M-H]-,458734,458736,318.13718,85,20.0,Cn1cnnc1N1CCN(C(C(=O)O)c2ccc(F)cc2)CC1,4 +neg,test,2224,NEG-C014625,Cn1nc(-c2ccc(F)cc2)cc1C(=O)Nc1ccc2c(c1)C(=O)NCC2,[M-H]-,537432,537434,363.12628,13,45.0,Cn1nc(-c2ccc(F)cc2)cc1C(=O)Nc1ccc2c(c1)C(=O)NCC2,15 +neg,test,2225,NEG-C014637,Cn1nc(-c2ccccn2)cc1CNC(=O)Cc1ccc(F)cc1,[M-H]-,206521,206523,323.13136,3,20.0,Cn1nc(-c2ccccn2)cc1CNC(=O)Cc1ccc(F)cc1,3 +neg,test,2226,NEG-C014655,Cn1nc(C(=O)N2CCc3nc4cc[nH]n4c(=O)c3C2)c2ccccc21,[M-H]-,205071,205073,347.1262,61,20.0,Cn1nc(C(=O)N2CCc3nc4cc[nH]n4c(=O)c3C2)c2ccccc21,7 +neg,test,2227,NEG-C014657,Cn1nc(C(=O)NCc2cccnc2-c2cccs2)ccc1=O,[M-H]-,516050,516052,325.07647,4,20.0,Cn1nc(C(=O)NCc2cccnc2-c2cccs2)ccc1=O,3 +neg,test,2228,NEG-C014662,Cn1nc(C(C)(C)C)c2cc(C(=O)O)cnc21,[M-H]-,27603,27605,232.10915,5,30.0,Cn1nc(C(C)(C)C)c2c1ncc(C(=O)O)c2,7 +neg,test,2229,NEG-C014673,Cn1nc(C(F)(F)F)cc1CC(=O)N1CCCC(CCC(=O)O)C1,[M-H]-,514304,514306,346.1384,8,20.0,Cn1nc(C(F)(F)F)cc1CC(=O)N1CCCC(CCC(=O)O)C1,7 +neg,test,2230,NEG-C014676,Cn1nc(C(F)F)c2cc(C(=O)O)sc21,[M-H]-,437283,437285,231.00453,47,20.0,Cn1nc(C(F)F)c2c1sc(C(=O)O)c2,4 +neg,test,2231,NEG-C014688,Cn1nc(CC(=O)O)c2ccccc2c1=O,[M-H]-,10587,10589,217.06187,7,20.0,Cn1nc(CC(=O)O)c2ccccc2c1=O,3 +neg,test,2232,NEG-C014691,Cn1nc2c(c1C(=O)Nc1ccc3ncnn3c1)CCCC2,[M-H]-,94430,94432,295.13128,13,20.0,Cn1nc2CCCCc2c1C(=O)Nc1cn2ncnc2cc1,7 +neg,test,2233,NEG-C014696,Cn1nc2c(c1NC(=O)CCCC(=O)N1CCN(c3cccc(Cl)c3)CC1)CSC2,[M-H]-,321326,321328,446.1423,69,20.0,Cn1nc2CSCc2c1NC(=O)CCCC(=O)N1CCN(c2cc(Cl)ccc2)CC1,7 +neg,test,2234,NEG-C014704,Cn1ncc(C(=O)NCCc2c[nH]c3ccccc23)c1-n1cccc1,[M-H]-,250068,250070,332.15168,12,30.0,Cn1ncc(C(=O)NCCc2c[nH]c3ccccc23)c1-n1cccc1,4 +neg,test,2235,NEG-C014712,Cn1ncc(C2CCC2)c1C(=O)O,[M-H]-,440894,440896,179.0826,22,60.0,Cn1ncc(C2CCC2)c1C(=O)O,7 +neg,test,2236,NEG-C014717,Cn1ncc(Cl)c1C(=O)NC(=S)NNS(=O)(=O)c1ccccc1,[M-H]-,23528,23530,371.99973,15,20.0,Cn1ncc(Cl)c1C(=O)NC(=S)NNS(=O)(=O)c1ccccc1,7 +neg,test,2237,NEG-C014751,Cn1nccc1-c1ccc(CCNC(=O)c2ccsc2)cc1,[M-H]-,168398,168400,310.10196,5,20.0,Cn1nccc1-c1ccc(CCNC(=O)c2ccsc2)cc1,4 +neg,test,2238,NEG-C014766,Cn1nccc1C(=O)N1CCC[C@H]1C(=O)O,[M-H]-,3282,3284,222.08841,29,20.0,Cn1nccc1C(=O)N1CCC[C@H]1C(=O)O,7 +neg,test,2239,NEG-C014767,Cn1nccc1C(=O)NC(=S)NNC(=O)Cc1cccs1,[M-H]-,25643,25645,322.04379,42,20.0,Cn1nccc1C(=O)NC(=S)NNC(=O)Cc1cccs1,9 +neg,test,2240,NEG-C014772,Cn1nccc1C(=O)NCc1ccc(-c2nc(-c3cccs3)no2)s1,[M-H]-,461369,461371,370.04379,8,30.0,Cn1nccc1C(=O)NCc1ccc(-c2nc(-c3cccs3)no2)s1,4 +neg,test,2241,NEG-C014779,Cn1nccc1C12CCC(C1)C2C(=O)NCCc1cnc(=O)[nH]c1,[M-H]-,184499,184501,326.16225,53,45.0,Cn1nccc1C12CCC(C1)C2C(=O)NCCc1c[nH]c(=O)nc1,4 +neg,test,2242,NEG-C014781,Cn1nccc1C1CCCCN1C(=O)c1ccc[nH]c1=O,[M-H]-,99973,99975,285.1357,110,20.0,Cn1nccc1C1CCCCN1C(=O)c1ccc[nH]c1=O,4 +neg,test,2243,NEG-C014785,Cn1nccc1CNC(=O)c1cnc(NC2CC2)s1,[M-H]-,28027,28029,276.09246,4,20.0,Cn1nccc1CNC(=O)c1cnc(NC2CC2)s1,4 +neg,test,2244,NEG-C014810,Cn1nnc2cc(C(=O)NC3CC(=O)N(C4CCCCC4)C3)ccc21,[M-H]-,229181,229183,340.1779,13,60.0,Cn1nnc2c1ccc(C(=O)NC1CC(=O)N(C3CCCCC3)C1)c2,7 +neg,test,2245,NEG-C014835,Cn1nnnc1SCC(=O)Nc1cccc(Br)c1,[M-H]-,25,27,325.97167,8,60.0,Cn1nnnc1SCC(=O)Nc1cccc(Br)c1,7 +neg,test,2246,NEG-C014838,Cn1nnnc1SCCNC(=O)Nc1ccc(Cl)cc1,[M-H]-,14159,14161,311.04873,19,15.0,Cn1nnnc1SCCNC(=O)Nc1ccc(Cl)cc1,4 +neg,test,2247,NEG-C014839,Cn1nnnc1SCCn1c(=O)[nH]c2ccccc2c1=O,[M-H]-,24698,24700,303.06697,5,20.0,Cn1nnnc1SCCn1c(=O)[nH]c2ccccc2c1=O,2 +neg,test,2248,NEG-C014843,FC(F)(F)Oc1ccc(Oc2ccnc(N3CCC(NC(=S)Nc4cccnc4)CC3)c2Cl)c(Cl)c1,[M-H]-,348803,348805,556.05941,6,20.0,FC(F)(F)Oc1cc(Cl)c(Oc2c(Cl)c(N3CCC(NC(=S)Nc4cnccc4)CC3)ncc2)cc1,4 +neg,test,2249,NEG-C014848,FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cc1,[M-H]-,303124,303126,415.09428,4,45.0,FC(F)(F)c1ccc(CNc2ncc(Cc3c[nH]c4c3cc(Cl)cn4)cc2)cc1,2 +neg,test,2250,NEG-C014849,FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1,[M-H]-,481283,481285,416.08953,85,20.0,FC(F)(F)c1ncc(CNc2ncc(Cc3c[nH]c4c3cc(Cl)cn4)cc2)cc1,22 +neg,test,2251,NEG-C014856,FC(F)(F)c1cccc(Nc2ccc(-c3ccccc3)nn2)c1,[M-H]-,156705,156707,314.09106,13,60.0,FC(F)(F)c1cccc(Nc2ccc(-c3ccccc3)nn2)c1,6 +neg,test,2252,NEG-C014883,Fc1ccc(-c2cn3nc(NCCn4ccnc4)sc3n2)cc1,[M-H]-,85974,85976,327.08337,72,20.0,Fc1ccc(-c2cn3nc(NCCn4ccnc4)sc3n2)cc1,4 +neg,test,2253,NEG-C014888,Fc1ccc(-c2nnc3n2N=C(c2cccs2)CS3)cc1,[M-H]-,80747,80749,315.01799,5,20.0,Fc1ccc(-c2nnc3n2N=C(c2cccs2)CS3)cc1,3 +neg,test,2254,NEG-C014903,Fc1ccc(Nc2nc(Nc3cccc(Cl)c3)nc(N3CCOCC3)n2)cc1Cl,[M-H]-,242456,242458,433.07522,18,20.0,Fc1c(Cl)cc(Nc2nc(N3CCOCC3)nc(Nc3cc(Cl)ccc3)n2)cc1,4 +neg,test,2255,NEG-C014907,Fc1ccc(OCCNc2nccn3nc(C4CC4)cc23)cc1,[M-H]-,467504,467506,311.13136,7,20.0,Fc1ccc(OCCNc2nccn3nc(C4CC4)cc23)cc1,4 +neg,test,2256,NEG-C014914,Fc1ccccc1-c1nc2ccn(Cc3ccc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)nn3)cc-2n1,[M-H]-,550051,550053,516.10647,42,60.0,Fc1ccccc1-c1nc2cn(Cc3nnc(-c4c(C(F)(F)F)cc(C(F)(F)F)cc4)cc3)ccc-2n1,4 +neg,test,2257,NEG-C014922,Ic1ccc2[nH]c3ccc(I)cc3c2c1,[M-H]-,450849,450851,417.85952,5,45.0,Ic1ccc2[nH]c3ccc(I)cc3c2c1,7 +neg,test,2258,NEG-C014932,N#C/C(=C\c1cn(-c2ccccc2)c2ccccc12)C(=O)O,[M-H]-,198396,198398,287.0826,16,20.0,N#C/C(=C\c1cn(-c2ccccc2)c2ccccc12)C(=O)O,4 +neg,test,2259,NEG-C014941,N#CC(c1ccc(F)cc1)c1c(Cl)cc(-n2ncc(=O)[nH]c2=O)cc1Cl,[M-H]-,471752,471754,389.00138,34,20.0,N#CC(c1ccc(F)cc1)c1c(Cl)cc(-n2ncc(=O)[nH]c2=O)cc1Cl,4 +neg,test,2260,NEG-C014949,N#CC1(CCCN2C(=O)NC3(CCOc4ccccc43)C2=O)CCOCC1,[M-H]-,289881,289883,368.16158,19,45.0,N#CC1(CCCN2C(=O)NC3(CCOc4ccccc43)C2=O)CCOCC1,4 +neg,test,2261,NEG-C014952,N#CC1C(=O)Nc2[nH]c(=S)[nH]c(=O)c2C1c1cccs1,[M-H]-,34841,34843,303.00159,21,20.0,N#CC1C(=O)Nc2[nH]c(=S)[nH]c(=O)c2C1c1cccs1,12 +neg,test,2262,NEG-C014954,N#CC1CC2(C1)CC(C(=O)O)C2,[M-H]-,440294,440296,164.0717,15,20.0,N#CC1CC2(C1)CC(C(=O)O)C2,3 +neg,test,2263,NEG-C014956,N#CC1Cc2cccc(C(=O)O)c21,[M-H]-,7152,7154,172.0404,3,60.0,N#CC1Cc2c1c(C(=O)O)ccc2,4 +neg,test,2264,NEG-C014957,N#CCC(=O)N(C(=O)Nc1ccc(I)cc1F)C1CC1,[M-H]-,36999,37001,385.98073,14,20.0,N#CCC(=O)N(C(=O)Nc1ccc(I)cc1F)C1CC1,9 +neg,test,2265,NEG-C014961,N#CCCCNC(=O)[C@H]1Cc2ccccc2O[C@@H]1C(F)(F)F,[M-H]-,89718,89720,311.10129,41,20.0,N#CCCCNC(=O)[C@H]1Cc2ccccc2O[C@@H]1C(F)(F)F,7 +neg,test,2266,NEG-C014966,N#CCNC(=O)c1nn2c(c1Br)NC(c1ccccc1)CC2C(F)(F)F,[M-H]-,118244,118246,426.01828,38,30.0,N#CCNC(=O)c1nn2c(c1Br)NC(c1ccccc1)CC2C(F)(F)F,4 +neg,test,2267,NEG-C014969,N#CCc1ccccc1C#Cc1ccc(CCC(=O)O)c(F)c1,[M-H]-,532481,532483,306.09358,19,60.0,N#CCc1ccccc1C#Cc1cc(F)c(CCC(=O)O)cc1,4 +neg,test,2268,NEG-C014971,N#CN1CC[C@H](C(=O)Nc2ncc(N3CCOCC3)s2)C1,[M-H]-,47445,47447,306.10302,8,20.0,N#CN1CC[C@H](C(=O)Nc2ncc(N3CCOCC3)s2)C1,4 +neg,test,2269,NEG-C014972,N#CNC(=NCCCCCCOc1ccc(Cl)cc1)Nc1ccncc1,[M-H]-,258106,258108,370.14401,10,20.0,N#CNC(=NCCCCCCOc1ccc(Cl)cc1)Nc1ccncc1,7 +neg,test,2270,NEG-C014975,N#Cc1c(-c2ccc(Br)cc2)[nH]c(=S)[nH]c1=O,[M-H]-,448529,448531,305.93422,10,20.0,N#Cc1c(-c2ccc(Br)cc2)[nH]c(=S)[nH]c1=O,6 +neg,test,2271,NEG-C014983,N#Cc1c(-c2cccs2)[nH]c(SCc2cccc(CC(=O)O)c2)nc1=O,[M-H]-,199264,199266,382.03256,25,30.0,N#Cc1c(-c2cccs2)[nH]c(SCc2cccc(CC(=O)O)c2)nc1=O,4 +neg,test,2272,NEG-C014993,N#Cc1c(N)nc(SCc2csc(-c3ccc(Cl)cc3)n2)c(C#N)c1-c1ccc(OCCO)cc1,[M-H]-,494547,494549,518.05177,18,20.0,N#Cc1c(-c2ccc(OCCO)cc2)c(C#N)c(SCc2csc(-c3ccc(Cl)cc3)n2)nc1N,4 +neg,test,2273,NEG-C015001,N#Cc1c(NC(=O)c2cc(-c3ccccc3Cl)on2)sc2c1CCC2,[M-H]-,198325,198327,368.0266,7,45.0,N#Cc1c(NC(=O)c2cc(-c3ccccc3Cl)on2)sc2c1CCC2,4 +neg,test,2274,NEG-C015014,N#Cc1cc(Br)cc(S(=O)(=O)NC(=O)Cc2ccc(Cl)s2)c1,[M-H]-,54119,54121,416.87755,42,60.0,N#Cc1cc(S(=O)(=O)NC(=O)Cc2ccc(Cl)s2)cc(Br)c1,4 +neg,test,2275,NEG-C015020,N#Cc1cc(F)c(N2CCC([C@@H]3CC[C@H](C(=O)O)O3)CC2)c(F)c1,[M-H]-,170524,170526,335.12127,40,60.0,N#Cc1cc(F)c(N2CCC([C@@H]3CC[C@H](C(=O)O)O3)CC2)c(F)c1,4 +neg,test,2276,NEG-C015029,N#Cc1cc2[nH]c(=O)c(=O)[nH]c2cc1[N+](=O)[O-],[M-H]-,443722,443724,231.01598,111,20.0,N#Cc1c([N+](=O)[O-])cc2[nH]c(=O)c(=O)[nH]c2c1,4 +neg,test,2277,NEG-C015035,N#Cc1ccc(-c2c(-c3ncn[nH]3)sc(N3CCOCC3)c2C#N)c(F)c1,[M-H]-,199138,199140,379.07828,74,60.0,N#Cc1cc(F)c(-c2c(-c3ncn[nH]3)sc(N3CCOCC3)c2C#N)cc1,4 +neg,test,2278,NEG-C015040,N#Cc1ccc(C(=O)N/N=C/c2ccc(N3CCCC3)cc2)c(F)c1,[M-H]-,478138,478140,335.13136,71,20.0,N#Cc1cc(F)c(C(=O)N/N=C/c2ccc(N3CCCC3)cc2)cc1,4 +neg,test,2279,NEG-C015045,N#Cc1ccc(C(=O)NCC2CCN(c3ncccn3)CC2)cc1,[M-H]-,214628,214630,320.15168,15,20.0,N#Cc1ccc(C(=O)NCC2CCN(c3ncccn3)CC2)cc1,7 +neg,test,2280,NEG-C015054,N#Cc1ccc(CCC(=O)NCC2CCCN2c2ccccn2)cc1,[M-H]-,539411,539413,333.17208,6,20.0,N#Cc1ccc(CCC(=O)NCC2CCCN2c2ccccn2)cc1,3 +neg,test,2281,NEG-C015061,N#Cc1ccc(Cl)c(C(=O)Nc2cnn(-c3ncccn3)c2)c1,[M-H]-,115592,115594,323.04536,5,30.0,N#Cc1cc(C(=O)Nc2cn(-c3ncccn3)nc2)c(Cl)cc1,11 +neg,test,2282,NEG-C015063,N#Cc1ccc(Cn2nc(-c3cc(Cl)c(NCC(O)CO)nc3F)c3ccccc3c2=O)cc1,[M-H]-,493459,493461,478.10877,13,45.0,N#Cc1ccc(Cn2nc(-c3cc(Cl)c(NCC(O)CO)nc3F)c3ccccc3c2=O)cc1,4 +neg,test,2283,NEG-C015070,N#Cc1ccc(NC(=O)NCC(O)c2ccccc2)cc1,[M-H]-,123920,123922,280.10915,6,15.0,N#Cc1ccc(NC(=O)NCC(O)c2ccccc2)cc1,7 +neg,test,2284,NEG-C015072,N#Cc1ccc(NC(=O)c2cc3nc(C(F)F)cc(C(F)F)n3n2)cc1,[M-H]-,155576,155578,362.06705,7,20.0,N#Cc1ccc(NC(=O)c2nn3c(C(F)F)cc(C(F)F)nc3c2)cc1,7 +neg,test,2285,NEG-C015078,N#Cc1ccc(S(=O)(=O)N2CCCC3CC32)c(NCCO)c1,[M-H]-,459150,459152,320.10744,44,60.0,N#Cc1cc(NCCO)c(S(=O)(=O)N2CCCC3CC32)cc1,7 +neg,test,2286,NEG-C015080,N#Cc1ccc(S(=O)(=O)NCC[C@H](O)C(=O)O)cc1,[M-H]-,13517,13519,283.03942,31,20.0,N#Cc1ccc(S(=O)(=O)NCC[C@H](O)C(=O)O)cc1,7 +neg,test,2287,NEG-C015082,N#Cc1ccc([C@@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1,[M-H]-,373650,373652,411.13503,15,15.0,N#Cc1ccc([C@@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1,4 +neg,test,2288,NEG-C015086,N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5oc(C(=O)O)cc5c4)CC3)c2c1,[M-H]-,385428,385430,441.19322,6,30.0,N#Cc1cc2c(cc1)[nH]cc2CCCCN1CCN(c2cc3c(cc2)oc(C(=O)O)c3)CC1,12 +neg,test,2289,NEG-C015088,N#Cc1ccc2c(c1)CN(S(=O)(=O)c1cccs1)[C@H](Cc1ccccc1)CN2Cc1cnc[nH]1,[M-H]-,375189,375191,488.12204,22,20.0,N#Cc1cc2c(cc1)N(Cc1cnc[nH]1)C[C@@H](Cc1ccccc1)N(S(=O)(=O)c1cccs1)C2,4 +neg,test,2290,NEG-C015089,N#Cc1ccc2ncnc(NC3CCC(N4CCOCC4)CC3)c2c1,[M-H]-,262805,262807,336.18298,35,60.0,N#Cc1cc2c(NC3CCC(N4CCOCC4)CC3)ncnc2cc1,4 +neg,test,2291,NEG-C015096,N#Cc1cccc(C(=O)NCc2ccc(-c3ccoc3)nc2)c1,[M-H]-,199176,199178,302.0935,10,30.0,N#Cc1cccc(C(=O)NCc2ccc(-c3ccoc3)nc2)c1,7 +neg,test,2292,NEG-C015097,N#Cc1cccc(C(=O)Nc2cc(-c3ccccc3)nn2-c2ccccc2)c1,[M-H]-,491474,491476,363.12514,26,45.0,N#Cc1cc(C(=O)Nc2cc(-c3ccccc3)nn2-c2ccccc2)ccc1,7 +neg,test,2293,NEG-C015101,N#Cc1cccc(NC(=O)C2=NOC(c3ccccc3)C2)c1,[M-H]-,157956,157958,290.0935,9,20.0,N#Cc1cc(NC(=O)C2=NOC(c3ccccc3)C2)ccc1,4 +neg,test,2294,NEG-C015107,N#Cc1ccccc1NC(=O)c1ccc(OCC2CCCO2)cc1,[M-H]-,246311,246313,321.12447,3,20.0,N#Cc1ccccc1NC(=O)c1ccc(OCC2CCCO2)cc1,4 +neg,test,2295,NEG-C015113,N#Cc1ccnc(N2C(=O)CC[C@H]2C(=O)N(c2cncc(F)c2)[C@H](C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)c1,[M-H]-,397483,397485,581.13212,40,20.0,N#Cc1cc(N2C(=O)CC[C@H]2C(=O)N(c2cc(F)cnc2)[C@H](C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)ncc1,15 +neg,test,2296,NEG-C015117,N#Cc1ccsc1NC(=O)C(c1ccccc1)c1ccccc1,[M-H]-,532509,532511,317.07541,37,20.0,N#Cc1ccsc1NC(=O)C(c1ccccc1)c1ccccc1,4 +neg,test,2297,NEG-C015119,N#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc[nH]c(=O)c12,[M-H]-,24681,24683,291.07349,18,20.0,N#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2c1c(=O)[nH]cn2,7 +neg,test,2298,NEG-C015131,N#Cc1csc(C(=O)O)c1,[M-H]-,557544,557546,151.98117,19,20.0,N#Cc1csc(C(=O)O)c1,9 +neg,test,2299,NEG-C015132,N#Cc1nc(-c2cccc3ccccc23)oc1NCCc1ccccc1,[M-H]-,328720,328722,338.12989,5,30.0,N#Cc1c(NCCc2ccccc2)oc(-c2cccc3ccccc23)n1,3 +neg,test,2300,NEG-C015150,N=C1CCCN1Cc1nc(O)nc(O)c1Cl,[M-H]-,439929,439931,241.04978,17,20.0,N=C1CCCN1Cc1c(Cl)c(O)nc(O)n1,8 +neg,test,2301,NEG-C015165,NC(=O)C1(NC(=O)c2ccc(Cl)c3ncccc23)CCCCC1,[M-H]-,523453,523455,330.10148,24,20.0,NC(=O)C1(NC(=O)c2c3cccnc3c(Cl)cc2)CCCCC1,4 +neg,test,2302,NEG-C015198,NC(=O)C1CCN(C(c2cccc(Cl)c2)c2sc3nc(-c4ccco4)nn3c2O)CC1,[M-H]-,307892,307894,456.09026,6,60.0,NC(=O)C1CCN(C(c2cc(Cl)ccc2)c2c(O)n3nc(-c4ccco4)nc3s2)CC1,3 +neg,test,2303,NEG-C015212,NC(=O)CC[C@H](NC(=O)Cc1ccccc1)C(=O)O,[M-H]-,45693,45695,263.10373,5,20.0,NC(=O)CC[C@H](NC(=O)Cc1ccccc1)C(=O)O,4 +neg,test,2304,NEG-C015215,NC(=O)COc1c(F)cc(SCCNS(=O)(=O)c2ccccc2)cc1F,[M-H]-,516701,516703,401.04468,130,20.0,NC(=O)COc1c(F)cc(SCCNS(=O)(=O)c2ccccc2)cc1F,4 +neg,test,2305,NEG-C015219,NC(=O)CSc1nc2[nH]ncc2c(=O)n1-c1ccccc1,[M-H]-,37303,37305,300.05607,61,20.0,NC(=O)CSc1nc2[nH]ncc2c(=O)n1-c1ccccc1,7 +neg,test,2306,NEG-C015229,NC(=O)N/N=C/c1ccc([N+](=O)[O-])o1,[M-H]-,429955,429957,197.03163,4,60.0,NC(=O)N/N=C/c1ccc([N+](=O)[O-])o1,8 +neg,test,2307,NEG-C015230,NC(=O)N1CCCC(CNC(=O)[C@@H]2C[C@@H](O)CN2S(=O)(=O)c2ccc(F)cc2)C1,[M-H]-,232856,232858,427.14569,7,20.0,NC(=O)N1CCCC(CNC(=O)[C@@H]2C[C@@H](O)CN2S(=O)(=O)c2ccc(F)cc2)C1,4 +neg,test,2308,NEG-C015238,NC(=O)NC1(C(=O)N2CCC(c3ccc(O)cc3)CC2)CC1,[M-H]-,145364,145366,302.15102,9,20.0,NC(=O)NC1(C(=O)N2CCC(c3ccc(O)cc3)CC2)CC1,4 +neg,test,2309,NEG-C015244,NC(=O)NCCC[C@@H](NC(=O)Cc1csc(-c2cccc(Br)c2)n1)C(=O)O,[M-H]-,173791,173793,453.02376,17,20.0,NC(=O)NCCC[C@@H](NC(=O)Cc1csc(-c2cc(Br)ccc2)n1)C(=O)O,4 +neg,test,2310,NEG-C015249,NC(=O)NCCC[C@@H](NC(=O)Cn1ccc2ccc(OCc3ccccc3)cc21)C(=O)O,[M-H]-,356306,356308,437.18304,6,60.0,NC(=O)NCCC[C@@H](NC(=O)Cn1ccc2c1cc(OCc1ccccc1)cc2)C(=O)O,7 +neg,test,2311,NEG-C015250,NC(=O)NCCC[C@@H](NC(=O)Cn1ccc2ccccc21)C(=O)O,[M-H]-,144157,144159,331.14118,13,60.0,NC(=O)NCCC[C@@H](NC(=O)Cn1ccc2ccccc21)C(=O)O,4 +neg,test,2312,NEG-C015261,NC(=O)Nc1sc(-c2ccc(F)cc2)cc1C(N)=O,[M-H]-,21864,21866,278.0405,12,20.0,NC(=O)Nc1c(C(N)=O)cc(-c2ccc(F)cc2)s1,4 +neg,test,2313,NEG-C015262,NC(=O)[C@@H](CC1CC1)[C@@H](CCC(F)(F)F)C(=O)N[C@H]1N=C(c2ccccc2)c2cccc(F)c2NC1=O,[M-H]-,384987,384989,517.18683,60,20.0,NC(=O)[C@@H](CC1CC1)[C@@H](CCC(F)(F)F)C(=O)N[C@H]1N=C(c2ccccc2)c2c(NC1=O)c(F)ccc2,4 +neg,test,2314,NEG-C015265,NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1,[M-H]-,464148,464150,361.16298,8,20.0,NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1,4 +neg,test,2315,NEG-C015266,NC(=O)[C@@H]1CCCc2c1[nH]c1ccc(Cl)cc21,[M-H]-,39534,39536,247.06437,7,60.0,NC(=O)[C@@H]1CCCc2c1[nH]c1c2cc(Cl)cc1,4 +neg,test,2316,NEG-C015287,NC(=O)c1cc(NC(=O)N2CCOCC2C2CCCCC2O)ccc1F,[M-H]-,230440,230442,364.16781,7,60.0,NC(=O)c1c(F)ccc(NC(=O)N2CCOCC2C2CCCCC2O)c1,7 +neg,test,2317,NEG-C015289,NC(=O)c1cc(NC(=O)c2ccccc2OC(F)(F)F)ccc1F,[M-H]-,81147,81149,341.05548,18,60.0,NC(=O)c1c(F)ccc(NC(=O)c2ccccc2OC(F)(F)F)c1,7 +neg,test,2318,NEG-C015290,NC(=O)c1cc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccncc2)ccc1F,[M-H]-,328293,328295,400.12153,30,20.0,NC(=O)c1c(F)ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccncc2)c1,7 +neg,test,2319,NEG-C015293,NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,[M-H]-,432632,432634,210.01564,12,20.0,NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,4 +neg,test,2320,NEG-C015294,NC(=O)c1ccc(-c2cnn3ccc(NCc4cccnc4)nc23)cc1,[M-H]-,242211,242213,343.13128,29,60.0,NC(=O)c1ccc(-c2c3nc(NCc4cnccc4)ccn3nc2)cc1,7 +neg,test,2321,NEG-C015295,NC(=O)c1ccc(-c2nc(-c3ccc4c(c3)OCCO4)c(-c3ccccn3)[nH]2)cc1,[M-H]-,348255,348257,397.13061,57,20.0,NC(=O)c1ccc(-c2nc(-c3cc4c(cc3)OCCO4)c(-c3ccccn3)[nH]2)cc1,4 +neg,test,2322,NEG-C015305,NC(=O)c1ccc(N2CCCCC2)c(NC(=O)c2ccnnc2)c1,[M-H]-,177169,177171,324.1466,13,45.0,NC(=O)c1cc(NC(=O)c2cnncc2)c(N2CCCCC2)cc1,7 +neg,test,2323,NEG-C015307,NC(=O)c1ccc(NC(=O)N2CCCC2Cc2ccc(F)cc2)cc1,[M-H]-,251839,251841,340.14668,12,20.0,NC(=O)c1ccc(NC(=O)N2CCCC2Cc2ccc(F)cc2)cc1,7 +neg,test,2324,NEG-C015310,NC(=O)c1ccc(NC(=O)c2ccc(Cl)c(N3CCNC3=O)c2)cn1,[M-H]-,120241,120243,358.07124,13,20.0,NC(=O)c1ncc(NC(=O)c2cc(N3CCNC3=O)c(Cl)cc2)cc1,7 +neg,test,2325,NEG-C015312,NC(=O)c1cccc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)c1,[M-H]-,198999,199001,373.09178,18,45.0,NC(=O)c1cccc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)c1,7 +neg,test,2326,NEG-C015318,NC(=O)c1cccc(NC(=O)NCCOc2ccc(F)cc2)c1,[M-H]-,126569,126571,316.11029,63,20.0,NC(=O)c1cc(NC(=O)NCCOc2ccc(F)cc2)ccc1,4 +neg,test,2327,NEG-C015321,NC(=O)c1cccc(Oc2ccc(NC(=O)[C@@H]3C[C@H]3c3ccc(F)cc3)cn2)c1,[M-H]-,329142,329144,390.12594,4,20.0,NC(=O)c1cc(Oc2ncc(NC(=O)[C@@H]3C[C@H]3c3ccc(F)cc3)cc2)ccc1,7 +neg,test,2328,NEG-C015332,NC(=O)c1ccn(-c2ccc(NC(=O)C3CC4CCC3O4)cc2)n1,[M-H]-,172453,172455,325.13061,20,60.0,NC(=O)c1nn(-c2ccc(NC(=O)C3CC4CCC3O4)cc2)cc1,7 +neg,test,2329,NEG-C015334,NC(=O)c1cnc(NC(=O)C2CCN(CC(F)(F)F)CC2)s1,[M-H]-,27536,27538,335.0795,66,20.0,NC(=O)c1cnc(NC(=O)C2CCN(CC(F)(F)F)CC2)s1,7 +neg,test,2330,NEG-C015336,NC(=O)c1cnccc1N1CCC(c2nc3cc(C(F)(F)F)ccc3s2)CC1,[M-H]-,243282,243284,405.10024,4,20.0,NC(=O)c1c(N2CCC(c3nc4c(ccc(C(F)(F)F)c4)s3)CC2)ccnc1,1 +neg,test,2331,NEG-C015339,NC(=O)c1nc(-c2c(F)cccc2Cl)oc1Nc1ccc(C(=O)N2CCOCC2)cc1,[M-H]-,304835,304837,443.09278,12,60.0,NC(=O)c1c(Nc2ccc(C(=O)N3CCOCC3)cc2)oc(-c2c(F)cccc2Cl)n1,4 +neg,test,2332,NEG-C015343,NC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccccc12,[M-H]-,306185,306187,481.06293,24,60.0,NC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2nc(Br)ccc2)c2ccccc12,4 +neg,test,2333,NEG-C015346,NC(=O)c1nsc2c(=O)n(CC(=O)NC3CCCC3)cnc12,[M-H]-,43891,43893,320.08228,41,20.0,NC(=O)c1nsc2c(=O)n(CC(=O)NC3CCCC3)cnc12,12 +neg,test,2334,NEG-C015348,NC(=S)N/N=C(/c1ccc(C(F)(F)F)cc1)c1ccccn1,[M-H]-,56448,56450,323.05838,8,20.0,NC(=S)N/N=C(/c1ccc(C(F)(F)F)cc1)c1ccccn1,4 +neg,test,2335,NEG-C015353,NC(C(=O)Nc1ncc(Cc2ccc(C(F)(F)F)cc2)s1)C1CCOCC1,[M-H]-,216545,216547,398.11556,34,30.0,NC(C(=O)Nc1ncc(Cc2ccc(C(F)(F)F)cc2)s1)C1CCOCC1,7 +neg,test,2336,NEG-C015356,NC(C(=O)O)c1ccc(Cl)c(F)c1,[M-H]-,437810,437812,202.00766,5,20.0,NC(C(=O)O)c1cc(F)c(Cl)cc1,4 +neg,test,2337,NEG-C015367,NC(Cc1c[nH]c2cc(F)ccc12)C(=O)O,[M-H]-,11523,11525,221.07318,8,60.0,NC(Cc1c[nH]c2c1ccc(F)c2)C(=O)O,4 +neg,test,2338,NEG-C015370,NC(Cc1ccc(Cl)cc1)C(=O)O,[M-H]-,439355,439357,198.03273,6,20.0,NC(Cc1ccc(Cl)cc1)C(=O)O,9 +neg,test,2339,NEG-C015375,NC(N)=NCCC[C@H](N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O,[M-H]-,115103,115105,432.18484,54,20.0,NC(N)=NCCC[C@H](N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O,4 +neg,test,2340,NEG-C015381,NC(N)=NCCC[C@H](NC(=O)[C@@H]1CCCCN1C(=O)[C@H](N)Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1,[M-H]-,395956,395958,551.27359,29,20.0,NC(N)=NCCC[C@H](NC(=O)[C@@H]1CCCCN1C(=O)[C@H](N)Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1,4 +neg,test,2341,NEG-C015383,NC(N)=NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCN=C(N)N)C(=O)O,[M-H]-,425054,425056,1058.55412,6,20.0,NC(N)=NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCN=C(N)N)C(=O)O,1 +neg,test,2342,NEG-C015397,NC1=NC(=O)C2N=CN(C3OC4COP(=O)(O)OC4C3O)C2=N1,[M-H]-,2948,2950,344.04016,24,60.0,NC1=NC(=O)C2N=CN(C3OC4COP(=O)(O)OC4C3O)C2=N1,7 +neg,test,2343,NEG-C015400,NC1CC2CC(C(=O)NCc3[nH]ncc3Br)CC12,[M-H]-,30018,30020,311.0513,8,20.0,NC1CC2CC(C(=O)NCc3c(Br)cn[nH]3)CC12,4 +neg,test,2344,NEG-C015404,NCC(=O)N1C[C@H](NC(=O)c2ccccc2)C[C@H]1C(=O)O,[M-H]-,510320,510322,290.11463,17,20.0,NCC(=O)N1C[C@H](NC(=O)c2ccccc2)C[C@H]1C(=O)O,4 +neg,test,2345,NEG-C015409,NCC(=O)Nc1ccc(C(N)=O)cc1,[M-H]-,440141,440143,192.07785,5,60.0,NCC(=O)Nc1ccc(C(N)=O)cc1,3 +neg,test,2346,NEG-C015410,NCC(O)CCC(N)C(=O)O,[M-H]-,429268,429270,161.09317,8,20.0,NCC(O)CCC(N)C(=O)O,3 +neg,test,2347,NEG-C015413,NCCC(NC(=O)c1n[nH]c2c1CNCC2)C(F)(F)F,[M-H]-,17219,17221,290.12342,101,20.0,NCCC(NC(=O)c1n[nH]c2c1CNCC2)C(F)(F)F,4 +neg,test,2348,NEG-C015417,NCCCCC(N)C(=O)O,[M-H]-,557459,557461,145.09825,4,20.0,NCCCCC(N)C(=O)O,2 +neg,test,2349,NEG-C015434,NCCNc1nonc1C(=Nc1ccc(F)c(Br)c1)NO,[M-H]-,12337,12339,357.01164,24,20.0,NCCNc1nonc1C(=Nc1cc(Br)c(F)cc1)NO,4 +neg,test,2350,NEG-C015440,NCCc1cc(O)c(O)c(O)c1,[M-H]-,435714,435716,168.06662,6,20.0,NCCc1cc(O)c(O)c(O)c1,3 +neg,test,2351,NEG-C015444,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1O,[M-H]-,477482,477484,483.23078,10,60.0,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1O,4 +neg,test,2352,NEG-C015448,NP(N)(=O)NC(=O)c1ccc(F)cc1,[M-H]-,434199,434201,216.03437,10,60.0,NP(N)(=O)NC(=O)c1ccc(F)cc1,4 +neg,test,2353,NEG-C015477,NS(=O)(=O)c1cc2c(cc1Cl)NC(C1CC3C=CC1C3)NS2(=O)=O,[M-H]-,65365,65367,388.0198,65,45.0,NS(=O)(=O)c1c(Cl)cc2NC(C3CC4C=CC3C4)NS(=O)(=O)c2c1,7 +neg,test,2354,NEG-C015481,NS(=O)(=O)c1ccc(-c2sncc2-c2ccc(F)cc2)cc1,[M-H]-,82642,82644,333.01732,7,30.0,NS(=O)(=O)c1ccc(-c2c(-c3ccc(F)cc3)cns2)cc1,7 +neg,test,2355,NEG-C015484,NS(=O)(=O)c1ccc(-n2nc(CCCNC(=O)Nc3ccc(C(F)(F)F)cc3)cc2-c2ccccc2)cc1,[M-H]-,495648,495650,542.14792,5,20.0,NS(=O)(=O)c1ccc(-n2nc(CCCNC(=O)Nc3ccc(C(F)(F)F)cc3)cc2-c2ccccc2)cc1,4 +neg,test,2356,NEG-C015499,NS(=O)(=O)c1ccc(NC2=CC(=O)c3ccccc3C2=O)cc1,[M-H]-,117604,117606,327.0445,39,45.0,NS(=O)(=O)c1ccc(NC2=CC(=O)c3ccccc3C2=O)cc1,4 +neg,test,2357,NEG-C015511,NS(=O)(=O)c1cnccc1Nc1cccc(Br)c1,[M-H]-,10051,10053,325.96043,3,20.0,NS(=O)(=O)c1cnccc1Nc1cccc(Br)c1,6 +neg,test,2358,NEG-C015512,N[C@@H](CC(=O)N1CCc2c(nc(C(F)(F)F)nc2C(F)(F)F)C1)CN1CC(F)(F)CCC1=O,[M-H]-,213028,213030,488.13383,26,20.0,N[C@@H](CC(=O)N1CCc2c(C1)nc(C(F)(F)F)nc2C(F)(F)F)CN1CC(F)(F)CCC1=O,3 +neg,test,2359,NEG-C015522,N[C@@H](CCC(=O)Nc1ccc([N+](=O)[O-])cc1)C(=O)O,[M-H]-,504473,504475,266.07825,34,20.0,N[C@@H](CCC(=O)Nc1ccc([N+](=O)[O-])cc1)C(=O)O,4 +neg,test,2360,NEG-C015526,N[C@@H](CCCCNCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O,[M-H]-,33964,33966,307.15107,3,20.0,N[C@@H](CCCCNCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O,1 +neg,test,2361,NEG-C015538,N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O,[M-H]-,512203,512205,649.78278,5,60.0,N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)cc2)c(I)c1)C(=O)O,28 +neg,test,2362,NEG-C015544,N[C@@H](Cc1ccc(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O,[M-H]-,456225,456227,523.88613,13,20.0,N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)cc2)cc1)C(=O)O,7 +neg,test,2363,NEG-C015546,N[C@@H]1CCCC[C@H]1NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1,[M-H]-,95659,95661,384.09746,4,20.0,N[C@@H]1CCCC[C@H]1NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1,15 +neg,test,2364,NEG-C015549,N[C@@]1(C(=O)O)CS(=O)(=O)[C@H]2[C@H](C(=O)O)[C@H]21,[M-H]-,434681,434683,234.00778,21,20.0,N[C@@]1(C(=O)O)CS(=O)(=O)[C@H]2[C@H](C(=O)O)[C@H]21,4 +neg,test,2365,NEG-C015552,N[C@H](CCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O,[M-H]-,139487,139489,332.1252,15,20.0,N[C@H](CCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O,4 +neg,test,2366,NEG-C015557,N[C@H](c1ccccc1)[C@H](NS(=O)(=O)C(F)(F)F)c1ccccc1,[M-H]-,89743,89745,343.07336,23,20.0,N[C@H](c1ccccc1)[C@H](NS(=O)(=O)C(F)(F)F)c1ccccc1,7 +neg,test,2367,NEG-C015560,N[C@H]1C[C@H]2CC(C(=O)Nc3cnn(Cc4cccnc4)c3)C[C@H]21,[M-H]-,184173,184175,310.16733,12,20.0,N[C@H]1C[C@H]2CC(C(=O)Nc3cn(Cc4cccnc4)nc3)C[C@H]21,4 +neg,test,2368,NEG-C015561,N[C@](CC1c2ccccc2Oc2ccccc21)(C(=O)O)[C@H]1C[C@@H]1C(=O)O,[M-H]-,538126,538128,352.11905,25,60.0,N[C@](CC1c2ccccc2Oc2ccccc21)(C(=O)O)[C@H]1C[C@@H]1C(=O)O,4 +neg,test,2369,NEG-C015565,Nc1[nH]nc(Nc2ccccc2)c1-c1nc2ccccc2s1,[M-H]-,119549,119551,306.08189,87,60.0,Nc1[nH]nc(Nc2ccccc2)c1-c1nc2ccccc2s1,5 +neg,test,2370,NEG-C015575,Nc1c(C(=O)NCC(=O)O)sc2nc3c(cc12)CCCC3,[M-H]-,64109,64111,304.07614,23,60.0,Nc1c(C(=O)NCC(=O)O)sc2nc3c(cc12)CCCC3,7 +neg,test,2371,NEG-C015577,Nc1c(C(=O)NCc2ccc(C(=O)NCCCC3CCCCC3)cc2)cnn1-c1ccccc1,[M-H]-,395104,395106,458.25615,4,60.0,Nc1c(C(=O)NCc2ccc(C(=O)NCCCC3CCCCC3)cc2)cnn1-c1ccccc1,3 +neg,test,2372,NEG-C015590,Nc1c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc2n1-c1ccc(F)cc1,[M-H]-,328123,328125,417.0827,4,20.0,Nc1c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc2n1-c1ccc(F)cc1,6 +neg,test,2373,NEG-C015612,Nc1ccc(S(=O)(=O)NC(=O)c2ccccc2)cc1,[M-H]-,38631,38633,275.04959,5,60.0,Nc1ccc(S(=O)(=O)NC(=O)c2ccccc2)cc1,11 +neg,test,2374,NEG-C015621,Nc1ccc(SCC(=O)Nc2ccc3nc(NC(=O)c4ccc(C(F)(F)F)cc4)sc3c2)cc1,[M-H]-,347815,347817,501.06723,79,20.0,Nc1ccc(SCC(=O)Nc2cc3c(cc2)nc(NC(=O)c2ccc(C(F)(F)F)cc2)s3)cc1,7 +neg,test,2375,NEG-C015637,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1,[M-H]-,559070,559072,262.06449,43,20.0,Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)cc1,4 +neg,test,2376,NEG-C015643,Nc1n[nH]c(Cl)cc1=O,[M-H]-,424636,424638,143.99701,6,20.0,Nc1n[nH]c(Cl)cc1=O,2 +neg,test,2377,NEG-C015651,Nc1nc(=O)c2c([nH]1)NCC1CN(c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)C(=O)N21,[M-H]-,483010,483012,470.14297,64,20.0,Nc1nc(=O)c2c(NCC3CN(c4ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc4)C(=O)N23)[nH]1,4 +neg,test,2378,NEG-C015657,Nc1nc(=O)c2nc(CNc3ccc(C(=O)O)cc3)cnc2[nH]1,[M-H]-,58336,58338,311.08981,25,45.0,Nc1nc(=O)c2nc(CNc3ccc(C(=O)O)cc3)cnc2[nH]1,4 +neg,test,2379,NEG-C015659,Nc1nc(=O)c2ncn(CCC(CO)CO)c2[nH]1,[M-H]-,5105,5107,252.11021,21,45.0,Nc1nc(=O)c2c([nH]1)n(CCC(CO)CO)cn2,11 +neg,test,2380,NEG-C015669,Nc1nc(C(=O)O)c(C(F)(F)F)s1,[M-H]-,427184,427186,210.97946,5,20.0,Nc1nc(C(=O)O)c(C(F)(F)F)s1,4 +neg,test,2381,NEG-C015674,Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,[M-H]-,2362,2364,300.05051,4,30.0,Nc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2nc(Cl)n1,4 +neg,test,2382,NEG-C015696,Nc1ncc(C#Cc2c(F)ccc(NS(=O)(=O)c3cc(Cl)cc(CO)c3Cl)c2F)cn1,[M-H]-,238614,238616,482.99025,77,20.0,Nc1ncc(C#Cc2c(F)ccc(NS(=O)(=O)c3cc(Cl)cc(CO)c3Cl)c2F)cn1,4 +neg,test,2383,NEG-C015697,Nc1ncc(C(=O)NC2CN(C(=O)C3CC3)C2)c2ccc(-c3cccc(F)c3)nc12,[M-H]-,489332,489334,404.15283,23,20.0,Nc1c2nc(-c3cc(F)ccc3)ccc2c(C(=O)NC2CN(C(=O)C3CC3)C2)cn1,4 +neg,test,2384,NEG-C015702,Nc1nccc(C2CCCN(C(=O)c3cccc(NS(=O)(=O)c4ccc(F)c(F)c4)c3)C2)n1,[M-H]-,332560,332562,472.12604,18,60.0,Nc1nccc(C2CCCN(C(=O)c3cc(NS(=O)(=O)c4cc(F)c(F)cc4)ccc3)C2)n1,3 +neg,test,2385,NEG-C015707,Nc1nccnc1C(=O)Nc1cccc(N2C(=O)CNC2=O)c1,[M-H]-,58323,58325,311.08981,9,60.0,Nc1nccnc1C(=O)Nc1cc(N2C(=O)CNC2=O)ccc1,4 +neg,test,2386,NEG-C015713,Nc1ncnc2c1ccn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,[M-H]-,448046,448048,265.09423,4,20.0,Nc1c2ccn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2ncn1,4 +neg,test,2387,NEG-C015719,Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]2[C@H]1O,[M-H]-,2932,2934,328.04524,10,20.0,Nc1c2ncn([C@@H]3O[C@@H]4COP(=O)(O)O[C@H]4[C@H]3O)c2ncn1,7 +neg,test,2388,NEG-C015731,Nc1nnc(SCC(=O)Nc2cccc3nsnc23)s1,[M-H]-,8577,8579,322.9849,74,20.0,Nc1nnc(SCC(=O)Nc2cccc3nsnc23)s1,4 +neg,test,2389,NEG-C015738,Nc1nonc1C(=O)N/N=C/c1ccc(N2CCOCC2)cc1,[M-H]-,67548,67550,315.12111,5,20.0,Nc1nonc1C(=O)N/N=C/c1ccc(N2CCOCC2)cc1,3 +neg,test,2390,NEG-C015740,Nc1sc(-c2ccccc2)cc1C(=O)Nc1ccc(F)cc1,[M-H]-,521704,521706,311.06599,12,20.0,Nc1sc(-c2ccccc2)cc1C(=O)Nc1ccc(F)cc1,7 +neg,test,2391,NEG-C015774,O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1CC(O)(C(=O)O)C[C@@H](OC(=O)/C=C/c2ccc(O)c(O)c2)C1O,[M-H]-,376282,376284,515.1195,29,60.0,O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1CC(O)(C(=O)O)C[C@@H](OC(=O)/C=C/c2ccc(O)c(O)c2)C1O,26 +neg,test,2392,NEG-C015781,O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1[C@H](O)C[C@@](O)(C(=O)O)C[C@H]1OC(=O)/C=C/c1ccc(O)c(O)c1,[M-H]-,376221,376223,515.1195,10,60.0,O=C(/C=C/c1cc(O)c(O)cc1)O[C@@H]1[C@H](O)C[C@@](O)(C(=O)O)C[C@H]1OC(=O)/C=C/c1cc(O)c(O)cc1,7 +neg,test,2393,NEG-C015782,O=C(/C=C/c1ccc(O)c(O)c1)O[C@H](C(=O)O)[C@](O)(Cc1ccc(O)c(O)c1)C(=O)O,[M-H]-,278722,278724,433.07763,20,60.0,O=C(/C=C/c1cc(O)c(O)cc1)O[C@H](C(=O)O)[C@](O)(Cc1cc(O)c(O)cc1)C(=O)O,7 +neg,test,2394,NEG-C015785,O=C(/C=C/c1ccc(O)c(O)c1)O[C@H]1[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@@]2(CO)O[C@@H]12,[M-H]-,549396,549398,523.14571,9,20.0,O=C(/C=C/c1cc(O)c(O)cc1)O[C@H]1[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@@]2(CO)O[C@@H]12,3 +neg,test,2395,NEG-C015802,O=C(/C=C/c1ccc(O)cc1)CC(=O)/C=C/c1ccc(O)cc1,[M-H]-,478047,478049,307.09758,10,20.0,O=C(/C=C/c1ccc(O)cc1)CC(=O)/C=C/c1ccc(O)cc1,7 +neg,test,2396,NEG-C015825,O=C(/C=C/c1ccc(O)cc1)O[C@@H]1C[C@@](O)(C(=O)O)C[C@@H](O)[C@@H]1O,[M-H]-,136362,136364,337.09289,11,20.0,O=C(/C=C/c1ccc(O)cc1)O[C@@H]1C[C@@](O)(C(=O)O)C[C@@H](O)[C@@H]1O,4 +neg,test,2397,NEG-C015836,O=C(/C=C/c1ccc(O)cc1)c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@](O)(CO)[C@H]2O)cc1O,[M-H]-,387459,387461,549.16136,4,20.0,O=C(/C=C/c1ccc(O)cc1)c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@](O)(CO)[C@H]2O)cc1O,7 +neg,test,2398,NEG-C015842,O=C(/C=C/c1ccccc1)NC(NC(=S)Nc1ccc(Cl)cc1)C(Cl)(Cl)Cl,[M-H]-,201268,201270,459.96172,31,20.0,O=C(/C=C/c1ccccc1)NC(NC(=S)Nc1ccc(Cl)cc1)C(Cl)(Cl)Cl,4 +neg,test,2399,NEG-C015843,O=C(/C=C/c1ccccc1)NC(NC(=S)Nc1cccc2cccnc12)C(Cl)(Cl)Cl,[M-H]-,541240,541242,477.01159,35,20.0,O=C(/C=C/c1ccccc1)NC(NC(=S)Nc1c2ncccc2ccc1)C(Cl)(Cl)Cl,4 +neg,test,2400,NEG-C015850,O=C(/C=C/c1ccccc1)c1c(O)cc(O)cc1O,[M-H]-,84639,84641,255.06628,60,45.0,O=C(/C=C/c1ccccc1)c1c(O)cc(O)cc1O,7 +neg,test,2401,NEG-C015853,O=C(/C=C/c1ccccc1O)/C=C/c1ccccc1O,[M-H]-,160471,160473,265.08702,11,20.0,O=C(/C=C/c1ccccc1O)/C=C/c1ccccc1O,4 +neg,test,2402,NEG-C015874,O=C(C1NCc2[nH]ncc21)N1CCC(c2cccc(F)c2F)CC1,[M-H]-,170556,170558,331.13759,3,20.0,O=C(C1NCc2c1cn[nH]2)N1CCC(c2c(F)c(F)ccc2)CC1,4 +neg,test,2403,NEG-C015891,O=C(CC(c1ccsc1)n1cccc1)NCCn1ccnc1,[M-H]-,518098,518100,313.11286,11,20.0,O=C(CC(c1ccsc1)n1cccc1)NCCn1ccnc1,4 +neg,test,2404,NEG-C015912,O=C(CC1CCCC(=O)N1)Nc1ccc(Oc2ccccc2F)nc1,[M-H]-,209571,209573,342.12594,4,20.0,O=C(CC1CCCC(=O)N1)Nc1cnc(Oc2ccccc2F)cc1,7 +neg,test,2405,NEG-C015913,O=C(CC1CCCC(=O)N1)Nc1nn(CC(F)(F)F)cc1Cl,[M-H]-,26234,26236,337.06846,11,30.0,O=C(CC1CCCC(=O)N1)Nc1nn(CC(F)(F)F)cc1Cl,7 +neg,test,2406,NEG-C015920,O=C(CC1CCCCO1)NCCc1cccc(C(=O)O)c1,[M-H]-,147324,147326,290.13978,34,20.0,O=C(CC1CCCCO1)NCCc1cc(C(=O)O)ccc1,7 +neg,test,2407,NEG-C015933,O=C(CC1Sc2ccccc2NC1=O)Nc1nncs1,[M-H]-,22035,22037,305.01724,21,20.0,O=C(CC1Sc2ccccc2NC1=O)Nc1nncs1,4 +neg,test,2408,NEG-C015942,O=C(CCC(=O)Nc1noc2ccccc12)Nc1ccc(F)cc1,[M-H]-,159449,159451,326.09464,15,20.0,O=C(CCC(=O)Nc1noc2ccccc12)Nc1ccc(F)cc1,7 +neg,test,2409,NEG-C015945,O=C(CCC(F)(F)F)NCC(O)c1ccc(-c2ccsc2)s1,[M-H]-,61185,61187,348.03453,13,20.0,O=C(CCC(F)(F)F)NCC(O)c1ccc(-c2cscc2)s1,7 +neg,test,2410,NEG-C015956,O=C(CCC1CCNC1)NC1CC(=O)N(c2cccc(C(F)(F)F)c2)C1,[M-H]-,223664,223666,368.15914,3,20.0,O=C(CCC1CCNC1)NC1CC(=O)N(c2cccc(C(F)(F)F)c2)C1,4 +neg,test,2411,NEG-C015961,O=C(CCC1CCNC1)Nc1ccc(C(=O)N2CCc3ccccc32)cc1,[M-H]-,339332,339334,362.1874,16,60.0,O=C(CCC1CCNC1)Nc1ccc(C(=O)N2CCc3ccccc32)cc1,4 +neg,test,2412,NEG-C015993,O=C(CCCOc1ccc(Cl)cc1Cl)Nc1nccs1,[M-H]-,506967,506969,328.99238,8,15.0,O=C(CCCOc1ccc(Cl)cc1Cl)Nc1nccs1,4 +neg,test,2413,NEG-C015995,O=C(CCCSc1ccc(NC(=O)C2CC2)nn1)NCc1ccccc1Cl,[M-H]-,254994,254996,403.1001,11,30.0,O=C(CCCSc1ccc(NC(=O)C2CC2)nn1)NCc1ccccc1Cl,7 +neg,test,2414,NEG-C015996,O=C(CCCSc1nc2sc3c(c2c(=O)[nH]1)CCCC3)NCCO,[M-H]-,463631,463633,366.09516,3,20.0,O=C(CCCSc1nc2sc3c(c2c(=O)[nH]1)CCCC3)NCCO,7 +neg,test,2415,NEG-C016007,O=C(CCCc1nc(=O)c2ccccc2[nH]1)Nc1ccncc1,[M-H]-,466908,466910,307.12005,12,60.0,O=C(CCCc1nc(=O)c2ccccc2[nH]1)Nc1ccncc1,7 +neg,test,2416,NEG-C016010,O=C(CCCn1c(=O)[nH]c2ccc(Br)cc2c1=O)NCc1cccc(Cl)c1,[M-H]-,242342,242344,448.00691,5,20.0,O=C(CCCn1c(=O)[nH]c2c(cc(Br)cc2)c1=O)NCc1cc(Cl)ccc1,4 +neg,test,2417,NEG-C016017,O=C(CCCn1cnnn1)N1CCCC1c1nc2ccccc2[nH]1,[M-H]-,518864,518866,324.15783,6,20.0,O=C(CCCn1cnnn1)N1CCCC1c1nc2ccccc2[nH]1,7 +neg,test,2418,NEG-C016018,O=C(CCCn1cnnn1)Nc1ccc(Cn2cncn2)cc1,[M-H]-,67630,67632,311.13743,14,20.0,O=C(CCCn1cnnn1)Nc1ccc(Cn2cncn2)cc1,7 +neg,test,2419,NEG-C016026,O=C(CCN1C[C@H](O)C[C@H]1CO)Nc1ccccc1[N+](=O)[O-],[M-H]-,455028,455030,308.1252,33,20.0,O=C(CCN1C[C@H](O)C[C@H]1CO)Nc1ccccc1[N+](=O)[O-],4 +neg,test,2420,NEG-C016028,O=C(CCNC(=O)C1CCCN1C(=O)Cc1ccccc1)NCc1cccnc1,[M-H]-,341127,341129,393.19322,8,20.0,O=C(CCNC(=O)C1CCCN1C(=O)Cc1ccccc1)NCc1cnccc1,4 +neg,test,2421,NEG-C016030,O=C(CCNNC(=O)c1ccncc1)NCc1ccccc1,[M-H]-,462747,462749,297.1357,12,20.0,O=C(CCNNC(=O)c1ccncc1)NCc1ccccc1,4 +neg,test,2422,NEG-C016033,O=C(CCNc1cnc2cnccn12)Nc1ccc2c(c1)OCO2,[M-H]-,124790,124792,324.11021,16,20.0,O=C(CCNc1cnc2cnccn12)Nc1ccc2c(c1)OCO2,4 +neg,test,2423,NEG-C016038,O=C(CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(O)cc1,[M-H]-,459864,459866,327.10854,51,20.0,O=C(CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(O)cc1,4 +neg,test,2424,NEG-C016047,O=C(CCSc1nnnn1-c1ccccc1)Nc1cccc2ccccc12,[M-H]-,276892,276894,374.10811,12,20.0,O=C(CCSc1nnnn1-c1ccccc1)Nc1cccc2ccccc12,4 +neg,test,2425,NEG-C016054,O=C(CCc1ccc(=O)[nH]c1)N1CCn2nc(C(F)(F)F)cc2C1,[M-H]-,89898,89900,339.10743,7,45.0,O=C(CCc1c[nH]c(=O)cc1)N1CCn2nc(C(F)(F)F)cc2C1,7 +neg,test,2426,NEG-C016060,O=C(CCc1ccc(O)c(O)c1)NCCCNCCCCNCCCNC(=O)CCc1ccc(O)c(O)c1,[M-H]-,401144,401146,529.30316,35,20.0,O=C(CCc1ccc(O)c(O)c1)NCCCNCCCCNCCCNC(=O)CCc1ccc(O)c(O)c1,3 +neg,test,2427,NEG-C016061,O=C(CCc1ccc(O)cc1)CC(CCc1ccc(O)cc1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,[M-H]-,550777,550779,475.19736,39,20.0,O=C(CCc1ccc(O)cc1)CC(CCc1ccc(O)cc1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,4 +neg,test,2428,NEG-C016064,O=C(CCc1ccc(O)cc1)CC(O)CCc1ccc(O)cc1,[M-H]-,480022,480024,313.14453,31,20.0,O=C(CCc1ccc(O)cc1)CC(O)CCc1ccc(O)cc1,7 +neg,test,2429,NEG-C016067,O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,[M-H]-,318992,318994,435.12967,17,20.0,O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,4 +neg,test,2430,NEG-C016069,O=C(CCc1ccc(O)cc1)c1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1O,[M-H]-,319250,319252,419.13476,5,20.0,O=C(CCc1ccc(O)cc1)c1c(O)cc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1,4 +neg,test,2431,NEG-C016082,O=C(CCc1ccccc1)N1CCCC2(C1)Nc1cccnc1N=C2NC1CCCC1,[M-H]-,495304,495306,416.24559,52,20.0,O=C(CCc1ccccc1)N1CCCC2(C1)Nc1cccnc1N=C2NC1CCCC1,3 +neg,test,2432,NEG-C016101,O=C(CCc1cncnc1)N1CCCCC1c1ncc(-c2cccc(F)c2)[nH]1,[M-H]-,312828,312830,378.17356,26,60.0,O=C(CCc1cncnc1)N1CCCCC1c1ncc(-c2cc(F)ccc2)[nH]1,7 +neg,test,2433,NEG-C016103,O=C(CCc1csc2nc(C3CC3)cn12)NCc1ccccc1F,[M-H]-,209648,209650,342.10818,6,20.0,O=C(CCc1csc2nc(C3CC3)cn12)NCc1ccccc1F,3 +neg,test,2434,NEG-C016121,O=C(CCn1[nH]c(=O)ccc1=O)N1CC[C@H]2C[C@@]2(O)C1,[M-H]-,452108,452110,278.11463,46,20.0,O=C(CCn1[nH]c(=O)ccc1=O)N1CC[C@H]2C[C@@]2(O)C1,4 +neg,test,2435,NEG-C016138,O=C(CCn1cnc2cc(F)c(F)cc21)NC1CC1,[M-H]-,39682,39684,264.09539,5,60.0,O=C(CCn1cnc2cc(F)c(F)cc21)NC1CC1,4 +neg,test,2436,NEG-C016160,O=C(CN1CCC(c2nc3ccccc3[nH]2)CC1)Nc1ccccc1C(F)(F)F,[M-H]-,310579,310581,401.15947,28,60.0,O=C(CN1CCC(c2nc3ccccc3[nH]2)CC1)Nc1ccccc1C(F)(F)F,7 +neg,test,2437,NEG-C016161,O=C(CN1CCC(c2ncn[nH]2)CC1)N1CCCCC1,[M-H]-,78749,78751,276.18298,4,20.0,O=C(CN1CCC(c2ncn[nH]2)CC1)N1CCCCC1,1 +neg,test,2438,NEG-C016163,O=C(CN1CCC(n2ccnn2)C1)Nc1ccc(Cl)cc1Cl,[M-H]-,62849,62851,338.05809,5,30.0,O=C(CN1CCC(n2ccnn2)C1)Nc1c(Cl)cc(Cl)cc1,3 +neg,test,2439,NEG-C016173,O=C(CN1CCC[C@@H]1CO)Nc1ccc2[nH]c(=O)[nH]c2c1,[M-H]-,72316,72318,289.13061,10,20.0,O=C(CN1CCC[C@@H]1CO)Nc1cc2c(cc1)[nH]c(=O)[nH]2,4 +neg,test,2440,NEG-C016177,O=C(CN1CCN(c2cccc(Cl)c2)C1=O)Nc1nccs1,[M-H]-,59062,59064,335.0375,19,60.0,O=C(CN1CCN(c2cccc(Cl)c2)C1=O)Nc1nccs1,7 +neg,test,2441,NEG-C016186,O=C(CNC(=O)C1(N2CCOCC2)CCC1)Nc1ccccc1,[M-H]-,189995,189997,316.16667,23,45.0,O=C(CNC(=O)C1(N2CCOCC2)CCC1)Nc1ccccc1,7 +neg,test,2442,NEG-C016193,O=C(CNC(=O)c1ccc(-c2ccccc2)cc1)NC1CCCc2ccccc21,[M-H]-,375427,375429,383.1765,17,45.0,O=C(CNC(=O)c1ccc(-c2ccccc2)cc1)NC1CCCc2ccccc21,7 +neg,test,2443,NEG-C016207,O=C(CNC(=O)c1cccs1)NCCc1c[nH]c2ccccc12,[M-H]-,167203,167205,326.09687,18,30.0,O=C(CNC(=O)c1cccs1)NCCc1c[nH]c2ccccc12,4 +neg,test,2444,NEG-C016237,O=C(COc1ccc(Cl)cc1)Nc1cnn(CC2CCOCC2)c1,[M-H]-,178617,178619,348.11204,15,20.0,O=C(COc1ccc(Cl)cc1)Nc1cnn(CC2CCOCC2)c1,7 +neg,test,2445,NEG-C016240,O=C(COc1ccc(Cl)cc1Cl)Nc1ccc(C(=O)N2CCCCC2)cc1,[M-H]-,281206,281208,405.07782,24,60.0,O=C(COc1ccc(Cl)cc1Cl)Nc1ccc(C(=O)N2CCCCC2)cc1,7 +neg,test,2446,NEG-C016241,O=C(COc1ccc(Cl)cc1Cl)Nc1ccc2c(c1)N(C(=O)c1ccco1)CC2,[M-H]-,303115,303117,429.04144,3,30.0,O=C(COc1ccc(Cl)cc1Cl)Nc1ccc2c(c1)N(C(=O)c1ccco1)CC2,4 +neg,test,2447,NEG-C016244,O=C(COc1ccc(Cl)cc1S(=O)(=O)NCC1CCCO1)N1CCOCC1,[M-H]-,189392,189394,417.08926,45,60.0,O=C(COc1c(S(=O)(=O)NCC2CCCO2)cc(Cl)cc1)N1CCOCC1,7 +neg,test,2448,NEG-C016257,O=C(COc1ccc(S(=O)(=O)NCc2ccccc2)cc1Cl)N1CCCCCC1,[M-H]-,319417,319419,435.11508,12,60.0,O=C(COc1ccc(S(=O)(=O)NCc2ccccc2)cc1Cl)N1CCCCCC1,7 +neg,test,2449,NEG-C016265,O=C(COc1ccc2c3c(c(=O)oc2c1)CCCC3)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,[M-H]-,384177,384179,459.15616,24,20.0,O=C(COc1cc2c(cc1)c1c(CCCC1)c(=O)o2)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,4 +neg,test,2450,NEG-C016271,O=C(COc1cccc2c1CCN(Cc1ccc(F)cc1)C2=O)Nc1ccc2c(c1)OCO2,[M-H]-,373954,373956,447.13617,19,30.0,O=C(COc1cccc2c1CCN(Cc1ccc(F)cc1)C2=O)Nc1ccc2c(c1)OCO2,7 +neg,test,2451,NEG-C016272,O=C(COc1cccc2c1CCNC2=O)Nc1ccc(F)cc1,[M-H]-,161910,161912,313.0994,81,20.0,O=C(COc1cccc2c1CCNC2=O)Nc1ccc(F)cc1,7 +neg,test,2452,NEG-C016273,O=C(COc1cccc2ccccc12)N/N=C/c1cccnc1,[M-H]-,527552,527554,304.10915,13,60.0,O=C(COc1cccc2ccccc12)N/N=C/c1cccnc1,4 +neg,test,2453,NEG-C016276,O=C(COc1ccccc1)NCC1CC(=O)N(Cc2ccc(F)cc2)C1,[M-H]-,482579,482581,355.14634,5,20.0,O=C(COc1ccccc1)NCC1CC(=O)N(Cc2ccc(F)cc2)C1,4 +neg,test,2454,NEG-C016284,O=C(COc1ccccc1)Nc1nc2c(F)cc(F)cc2s1,[M-H]-,81085,81087,319.03583,14,45.0,O=C(COc1ccccc1)Nc1nc2c(F)cc(F)cc2s1,7 +neg,test,2455,NEG-C016298,O=C(CS(=O)(=O)c1ccc(Cl)cc1)c1cc2ccccc2o1,[M-H]-,116425,116427,332.99938,8,20.0,O=C(CS(=O)(=O)c1ccc(Cl)cc1)c1cc2ccccc2o1,7 +neg,test,2456,NEG-C016309,O=C(CSCc1cc(=O)[nH]c(=O)[nH]1)Nc1ccc(Cl)cc1,[M-H]-,507072,507074,324.02151,13,30.0,O=C(CSCc1cc(=O)[nH]c(=O)[nH]1)Nc1ccc(Cl)cc1,7 +neg,test,2457,NEG-C016317,O=C(CSc1cc(NCc2ccc(Cl)cc2)ncn1)Nc1cc(F)ccc1F,[M-H]-,239797,239799,419.05504,11,60.0,O=C(CSc1cc(NCc2ccc(Cl)cc2)ncn1)Nc1cc(F)ccc1F,7 +neg,test,2458,NEG-C016327,O=C(CSc1ccc(F)cc1)Nc1ccccc1Cc1nc(-c2ccco2)no1,[M-H]-,303550,303552,408.08236,39,20.0,O=C(CSc1ccc(F)cc1)Nc1ccccc1Cc1nc(-c2ccco2)no1,4 +neg,test,2459,NEG-C016329,O=C(CSc1ccc2ccccc2c1)Nc1nncs1,[M-H]-,508897,508899,300.02708,32,20.0,O=C(CSc1ccc2ccccc2c1)Nc1nncs1,7 +neg,test,2460,NEG-C016339,O=C(CSc1nc(=O)[nH]c2c1CCC2)c1ccc(Cl)cc1,[M-H]-,85224,85226,319.03135,38,20.0,O=C(CSc1nc(=O)[nH]c2c1CCC2)c1ccc(Cl)cc1,4 +neg,test,2461,NEG-C016341,O=C(CSc1nc(=O)c2ccccc2[nH]1)c1ccc(Cl)cc1,[M-H]-,116323,116325,329.0157,23,60.0,O=C(CSc1nc(=O)c2ccccc2[nH]1)c1ccc(Cl)cc1,7 +neg,test,2462,NEG-C016343,O=C(CSc1nc(=O)n(CCN2CCOCC2)c2c1CCCC2)Nc1ccc(F)c(F)c1,[M-H]-,340557,340559,463.16209,39,45.0,O=C(CSc1nc(=O)n(CCN2CCOCC2)c2c1CCCC2)Nc1ccc(F)c(F)c1,4 +neg,test,2463,NEG-C016346,O=C(CSc1nc2[nH]ncc2c(=O)n1-c1ccccc1)Nc1cccc(C(F)(F)F)c1,[M-H]-,274045,274047,444.07475,22,20.0,O=C(CSc1nc2[nH]ncc2c(=O)n1-c1ccccc1)Nc1cccc(C(F)(F)F)c1,7 +neg,test,2464,NEG-C016352,O=C(CSc1nc2ccccc2n1Cc1ccc(Cl)cc1)N/N=C/c1ccccn1,[M-H]-,329029,329031,434.08478,24,20.0,O=C(CSc1nc2ccccc2n1Cc1ccc(Cl)cc1)N/N=C/c1ccccn1,4 +neg,test,2465,NEG-C016353,O=C(CSc1nc2ccccc2s1)N/N=C/c1ccc(Cl)s1,[M-H]-,55265,55267,365.96018,25,20.0,O=C(CSc1nc2ccccc2s1)N/N=C/c1ccc(Cl)s1,4 +neg,test,2466,NEG-C016355,O=C(CSc1nc2ccsc2c(=O)n1-c1ccc(F)cc1)Nc1ncn[nH]1,[M-H]-,116609,116611,401.02962,43,60.0,O=C(CSc1nc2c(scc2)c(=O)n1-c1ccc(F)cc1)Nc1ncn[nH]1,7 +neg,test,2467,NEG-C016369,O=C(CSc1nnc2c3cc(-c4ccccc4)nn3ccn12)NCc1ccccc1,[M-H]-,329608,329610,413.119,4,60.0,O=C(CSc1nnc2c3cc(-c4ccccc4)nn3ccn12)NCc1ccccc1,4 +neg,test,2468,NEG-C016373,O=C(C[C@@H]1CNC[C@H]1O)NCc1cncc2c1CCC2,[M-H]-,108213,108215,274.1561,3,20.0,O=C(C[C@@H]1CNC[C@H]1O)NCc1c2CCCc2cnc1,3 +neg,test,2469,NEG-C016376,O=C(C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)OC1CCCCC1,[M-H]-,378566,378568,436.17656,16,20.0,O=C(C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)OC1CCCCC1,4 +neg,test,2470,NEG-C016388,O=C(Cc1c[nH]c2ccccc12)N1CCN(S(=O)(=O)c2cccc3nsnc23)CC1,[M-H]-,280686,280688,440.08566,8,20.0,O=C(Cc1c[nH]c2ccccc12)N1CCN(S(=O)(=O)c2cccc3nsnc23)CC1,4 +neg,test,2471,NEG-C016389,O=C(Cc1c[nH]c2ccccc12)N1CCc2nc3cc[nH]n3c(=O)c2C1,[M-H]-,244043,244045,346.13095,33,45.0,O=C(Cc1c[nH]c2ccccc12)N1CCc2nc3cc[nH]n3c(=O)c2C1,4 +neg,test,2472,NEG-C016395,O=C(Cc1c[nH]c2ncccc12)N1CC(C(F)(F)F)C1,[M-H]-,38050,38052,282.08597,15,20.0,O=C(Cc1c[nH]c2c1cccn2)N1CC(C(F)(F)F)C1,4 +neg,test,2473,NEG-C016396,O=C(Cc1c[nH]c2ncccc12)N1CCc2c1cccc2C(F)(F)F,[M-H]-,200018,200020,344.10162,4,20.0,O=C(Cc1c[nH]c2c1cccn2)N1CCc2c(C(F)(F)F)cccc21,1 +neg,test,2474,NEG-C016419,O=C(Cc1ccc(Cl)cc1)Nc1cnc(-c2ccccc2)nc1,[M-H]-,199778,199780,322.07526,9,60.0,O=C(Cc1ccc(Cl)cc1)Nc1cnc(-c2ccccc2)nc1,7 +neg,test,2475,NEG-C016421,O=C(Cc1ccc(Cl)cn1)Nc1cc(N2CCCS2(=O)=O)ccc1F,[M-H]-,122481,122483,382.04339,18,20.0,O=C(Cc1ncc(Cl)cc1)Nc1c(F)ccc(N2CCCS2(=O)=O)c1,4 +neg,test,2476,NEG-C016427,O=C(Cc1ccc(F)cc1)NCc1ccc(-c2ccoc2)nc1,[M-H]-,201802,201804,309.10448,4,20.0,O=C(Cc1ccc(F)cc1)NCc1ccc(-c2ccoc2)nc1,3 +neg,test,2477,NEG-C016441,O=C(Cc1ccc(O)cc1)N1CCCC1CC(O)c1ccccc1,[M-H]-,291061,291063,324.16052,7,30.0,O=C(Cc1ccc(O)cc1)N1CCCC1CC(O)c1ccccc1,4 +neg,test,2478,NEG-C016448,O=C(Cc1ccc2ccccc2c1)Nc1cccc(Br)c1,[M-H]-,199610,199612,338.0186,9,20.0,O=C(Cc1ccc2ccccc2c1)Nc1cccc(Br)c1,7 +neg,test,2479,NEG-C016458,O=C(Cc1cccc(F)c1)N[C@H]1CCC(=O)N[C@@H]1c1ccccc1,[M-H]-,478849,478851,325.13578,6,60.0,O=C(Cc1cc(F)ccc1)N[C@H]1CCC(=O)N[C@@H]1c1ccccc1,6 +neg,test,2480,NEG-C016460,O=C(Cc1cccc(F)c1)Nc1cn[nH]c1C1CCNC1,[M-H]-,95775,95777,287.13136,8,60.0,O=C(Cc1cc(F)ccc1)Nc1c(C2CCNC2)[nH]nc1,4 +neg,test,2481,NEG-C016465,O=C(Cc1cccc2ccccc12)Nc1ccc2scnc2c1,[M-H]-,532498,532500,317.07541,7,30.0,O=C(Cc1cccc2ccccc12)Nc1ccc2scnc2c1,3 +neg,test,2482,NEG-C016466,O=C(Cc1cccc2ccccc12)Nc1cccc(N2CCCCC2=O)c1,[M-H]-,350921,350923,357.16085,3,20.0,O=C(Cc1cccc2ccccc12)Nc1cccc(N2CCCCC2=O)c1,2 +neg,test,2483,NEG-C016474,O=C(Cc1ccccc1)NCCCNC(=O)c1cccs1,[M-H]-,134688,134690,301.10162,13,30.0,O=C(Cc1ccccc1)NCCCNC(=O)c1cccs1,7 +neg,test,2484,NEG-C016486,O=C(Cc1ccccc1Cl)NCCS(=O)(=O)N1CCN(c2ccccn2)CC1,[M-H]-,261372,261374,421.11066,18,30.0,O=C(Cc1ccccc1Cl)NCCS(=O)(=O)N1CCN(c2ccccn2)CC1,4 +neg,test,2485,NEG-C016488,O=C(Cc1ccccc1Cl)Nc1ccc(-c2ccc3nncn3n2)cc1,[M-H]-,477624,477626,362.08141,36,20.0,O=C(Cc1ccccc1Cl)Nc1ccc(-c2nn3cnnc3cc2)cc1,7 +neg,test,2486,NEG-C016493,O=C(Cc1ccccc1[N+](=O)[O-])Nc1ccc(-c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2F)cc1,[M-H]-,347501,347503,515.08473,4,60.0,O=C(Cc1ccccc1[N+](=O)[O-])Nc1ccc(-c2c(F)cc(C(O)(C(F)(F)F)C(F)(F)F)cc2)cc1,5 +neg,test,2487,NEG-C016514,O=C(Cc1csc(-c2ccc(Cl)cc2)n1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,[M-H]-,328908,328910,438.06846,45,20.0,O=C(Cc1csc(-c2ccc(Cl)cc2)n1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,4 +neg,test,2488,NEG-C016517,O=C(Cc1csc(-c2cccc(Br)c2)n1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,[M-H]-,328831,328833,482.01795,35,20.0,O=C(Cc1csc(-c2cc(Br)ccc2)n1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,4 +neg,test,2489,NEG-C016523,O=C(Cc1csc(-n2cccc2)n1)NC(c1ccccc1)c1nc2ccccc2[nH]1,[M-H]-,348768,348770,412.12376,21,20.0,O=C(Cc1csc(-n2cccc2)n1)NC(c1ccccc1)c1nc2ccccc2[nH]1,3 +neg,test,2490,NEG-C016531,O=C(Cc1csc(Nc2cccc(Cl)c2)n1)NCc1ccco1,[M-H]-,119968,119970,346.04225,7,20.0,O=C(Cc1csc(Nc2cc(Cl)ccc2)n1)NCc1ccco1,13 +neg,test,2491,NEG-C016538,O=C(Cc1nc(-c2ccccn2)n[nH]1)Nc1cc(F)ccc1F,[M-H]-,455903,455905,314.08589,38,60.0,O=C(Cc1nc(-c2ccccn2)n[nH]1)Nc1cc(F)ccc1F,7 +neg,test,2492,NEG-C016539,O=C(Cc1nc(-c2ccccn2)n[nH]1)Nc1ccc(Cl)cc1,[M-H]-,83399,83401,312.06576,20,60.0,O=C(Cc1nc(-c2ccccn2)n[nH]1)Nc1ccc(Cl)cc1,7 +neg,test,2493,NEG-C016543,O=C(Cc1nnc(-c2cnc(NC3Cc4ccccc4C3)nc2)o1)N1CCc2n[nH]nc2C1,[M-H]-,545024,545026,442.17455,4,20.0,O=C(Cc1nnc(-c2cnc(NC3Cc4ccccc4C3)nc2)o1)N1CCc2n[nH]nc2C1,7 +neg,test,2494,NEG-C016572,O=C(Cn1cc(-c2nc(-c3cccc(Br)c3)no2)ccc1=O)NC1CCCC1,[M-H]-,279031,279033,441.05678,5,60.0,O=C(Cn1cc(-c2nc(-c3cc(Br)ccc3)no2)ccc1=O)NC1CCCC1,4 +neg,test,2495,NEG-C016577,O=C(Cn1cc(S(=O)(=O)N2CCCC2)ccc1=O)c1ccc(-c2cccc(C(F)(F)F)c2)cc1,[M-H]-,362818,362820,489.11014,36,60.0,O=C(Cn1cc(S(=O)(=O)N2CCCC2)ccc1=O)c1ccc(-c2cc(C(F)(F)F)ccc2)cc1,7 +neg,test,2496,NEG-C016580,O=C(Cn1ccc2c(Br)cccc21)N[C@@H](Cc1ccccc1)C(=O)O,[M-H]-,242389,242391,399.03498,46,20.0,O=C(Cn1ccc2c1cccc2Br)N[C@@H](Cc1ccccc1)C(=O)O,4 +neg,test,2497,NEG-C016582,O=C(Cn1ccc2ccc(F)cc21)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,[M-H]-,305253,305255,378.12594,31,20.0,O=C(Cn1ccc2c1cc(F)cc2)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,4 +neg,test,2498,NEG-C016590,O=C(Cn1ccn2nccc2c1=O)NCc1ccc(Cl)cc1,[M-H]-,512391,512393,315.06543,19,60.0,O=C(Cn1ccn2nccc2c1=O)NCc1ccc(Cl)cc1,4 +neg,test,2499,NEG-C016593,O=C(Cn1ccnc1[N+](=O)[O-])NCC(F)(F)C(F)(F)F,[M-H]-,437897,437899,301.03656,38,60.0,O=C(Cn1ccnc1[N+](=O)[O-])NCC(F)(F)C(F)(F)F,4 +neg,test,2500,NEG-C016594,O=C(Cn1ccs/c1=N\C(=O)C(F)(F)F)c1ccccc1,[M-H]-,54830,54832,313.02641,51,60.0,O=C(Cn1ccs/c1=N\C(=O)C(F)(F)F)c1ccccc1,7 +neg,test,2501,NEG-C016604,O=C(Cn1cnc2ccccc21)NCC1Cc2ccccc2CO1,[M-H]-,249157,249159,320.14045,10,20.0,O=C(Cn1cnc2ccccc21)NCC1Cc2ccccc2CO1,7 +neg,test,2502,NEG-C016606,O=C(Cn1cnc2ccccc2c1=O)NCc1ccc(Cl)cc1,[M-H]-,158732,158734,326.07018,17,20.0,O=C(Cn1cnc2ccccc2c1=O)NCc1ccc(Cl)cc1,4 +neg,test,2503,NEG-C016616,O=C(Cn1nc(-c2ccccc2)ccc1=O)N[C@@H](Cc1ccccc1)C(=O)O,[M-H]-,307318,307320,376.13028,48,60.0,O=C(Cn1nc(-c2ccccc2)ccc1=O)N[C@@H](Cc1ccccc1)C(=O)O,4 +neg,test,2504,NEG-C016623,O=C(Cn1nc(C(F)(F)F)c2c1CCOC2)NCc1nccs1,[M-H]-,39971,39973,345.06385,38,30.0,O=C(Cn1nc(C(F)(F)F)c2c1CCOC2)NCc1nccs1,7 +neg,test,2505,NEG-C016640,O=C(Cn1nnc(-c2ccccc2)n1)N/N=C/c1ccccc1C(F)(F)F,[M-H]-,521685,521687,373.10302,36,20.0,O=C(Cn1nnc(-c2ccccc2)n1)N/N=C/c1ccccc1C(F)(F)F,4 +neg,test,2506,NEG-C016650,O=C(N/N=C(\CC(=O)c1cccs1)C(F)(F)F)c1cccnc1,[M-H]-,55383,55385,340.03731,75,60.0,O=C(N/N=C(\CC(=O)c1cccs1)C(F)(F)F)c1cnccc1,7 +neg,test,2507,NEG-C016651,O=C(N/N=C/C1CCCCC1)c1ccc(C(=O)N/N=C/C2CCCCC2)o1,[M-H]-,299298,299300,371.20887,4,20.0,O=C(N/N=C/C1CCCCC1)c1ccc(C(=O)N/N=C/C2CCCCC2)o1,1 +neg,test,2508,NEG-C016656,O=C(N/N=C/c1ccc(Br)cc1)c1n[nH]c2c1CCCC2,[M-H]-,89065,89067,345.03565,11,20.0,O=C(N/N=C/c1ccc(Br)cc1)c1n[nH]c2c1CCCC2,4 +neg,test,2509,NEG-C016661,O=C(N/N=C/c1ccc(Cl)s1)c1csc2c1CCCC2,[M-H]-,58989,58991,323.00851,94,20.0,O=C(N/N=C/c1ccc(Cl)s1)c1csc2c1CCCC2,4 +neg,test,2510,NEG-C016678,O=C(N/N=C/c1cccs1)c1ccc(C(=O)N/N=C/c2cccs2)nc1,[M-H]-,158187,158189,382.04379,69,30.0,O=C(N/N=C/c1cccs1)c1cnc(C(=O)N/N=C/c2cccs2)cc1,4 +neg,test,2511,NEG-C016688,O=C(N1CCC(n2nc(C3CC3)[nH]c2=O)CC1)C12CSC(C1)C2,[M-H]-,149164,149166,333.13907,35,20.0,O=C(N1CCC(n2nc(C3CC3)[nH]c2=O)CC1)C12CSC(C1)C2,4 +neg,test,2512,NEG-C016696,O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(OC(F)(F)C(F)OC(F)(F)F)c(Cl)c1,[M-H]-,198034,198036,491.00503,6,15.0,O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(OC(F)(F)C(F)OC(F)(F)F)cc1,7 +neg,test,2513,NEG-C016704,O=C(NC(=S)Nc1ccc(Br)c(Cl)c1)C1CC1,[M-H]-,10029,10031,330.9313,17,20.0,O=C(NC(=S)Nc1ccc(Br)c(Cl)c1)C1CC1,7 +neg,test,2514,NEG-C016727,O=C(NC(CO)CO)c1nccnc1-c1nc2ccccc2s1,[M-H]-,88444,88446,329.07139,17,20.0,O=C(NC(CO)CO)c1nccnc1-c1nc2ccccc2s1,7 +neg,test,2515,NEG-C016737,O=C(NC(Cc1cc(=O)[nH]c2ccccc12)C(=O)O)c1ccccc1Cl,[M-H]-,239898,239900,369.06476,10,15.0,O=C(NC(Cc1cc(=O)[nH]c2ccccc12)C(=O)O)c1ccccc1Cl,7 +neg,test,2516,NEG-C016741,O=C(NC(Cc1ccccc1)C(=O)O)c1ccc2nc(-n3cccc3)sc2c1,[M-H]-,304306,304308,390.09179,12,60.0,O=C(NC(Cc1ccccc1)C(=O)O)c1cc2c(cc1)nc(-n1cccc1)s2,4 +neg,test,2517,NEG-C016756,O=C(NC(c1cccnc1)C1CCOCC1)c1ccsc1,[M-H]-,134625,134627,301.10162,17,20.0,O=C(NC(c1cccnc1)C1CCOCC1)c1ccsc1,4 +neg,test,2518,NEG-C016757,O=C(NC(c1cccs1)C1CCOCC1)c1cncc(F)c1,[M-H]-,130490,130492,319.0922,11,45.0,O=C(NC(c1cccs1)C1CCOCC1)c1cncc(F)c1,7 +neg,test,2519,NEG-C016764,O=C(NC1(C(=O)O)CCCC1)C1CC12CCCC2,[M-H]-,77556,77558,250.14487,48,20.0,O=C(NC1(C(=O)O)CCCC1)C1CC12CCCC2,4 +neg,test,2520,NEG-C016771,O=C(NC1(C(=O)O)CCOC1)C1CC(=O)N(c2ccccc2Cl)C1,[M-H]-,129618,129620,351.07532,38,30.0,O=C(NC1(C(=O)O)CCOC1)C1CC(=O)N(c2ccccc2Cl)C1,7 +neg,test,2521,NEG-C016774,O=C(NC1(C(=O)O)CCOCC1)c1cn2ccccc2n1,[M-H]-,64204,64206,288.09898,11,20.0,O=C(NC1(C(=O)O)CCOCC1)c1cn2ccccc2n1,3 +neg,test,2522,NEG-C016778,O=C(NC1(C(F)(F)F)NC(=O)N(C2CCCCC2)C1=O)C1CCCCC1,[M-H]-,192223,192225,374.1697,14,20.0,O=C(NC1(C(F)(F)F)NC(=O)N(C2CCCCC2)C1=O)C1CCCCC1,7 +neg,test,2523,NEG-C016785,O=C(NC1(c2cccs2)CCOCC1)c1ccc(Cl)s1,[M-H]-,60582,60584,326.00817,11,30.0,O=C(NC1(c2cccs2)CCOCC1)c1ccc(Cl)s1,4 +neg,test,2524,NEG-C016790,O=C(NC1CC(=O)N(C2CC2)C1)c1ccc(Br)cc1,[M-H]-,62587,62589,321.02441,9,20.0,O=C(NC1CC(=O)N(C2CC2)C1)c1ccc(Br)cc1,15 +neg,test,2525,NEG-C016791,O=C(NC1CC(=O)N(C2CCCCC2)C1)c1cnc2ccsc2c1,[M-H]-,220769,220771,342.12817,7,60.0,O=C(NC1CC(=O)N(C2CCCCC2)C1)c1cnc2ccsc2c1,7 +neg,test,2526,NEG-C016797,O=C(NC1CC1)C(c1ccccc1)n1cc(C2(O)CCCCC2)nn1,[M-H]-,264896,264898,339.18265,7,30.0,O=C(NC1CC1)C(c1ccccc1)n1cc(C2(O)CCCCC2)nn1,7 +neg,test,2527,NEG-C016804,O=C(NC1CC1)c1nc(Nc2ccc(F)cc2)c2ccccc2n1,[M-H]-,201902,201904,321.11571,18,60.0,O=C(NC1CC1)c1nc(Nc2ccc(F)cc2)c2ccccc2n1,4 +neg,test,2528,NEG-C016812,O=C(NC1CCC(Oc2ccc(C(=O)O)cc2)CC1)NC12CC3CC(CC(C3)C1)C2,[M-H]-,371315,371317,411.22893,23,20.0,O=C(NC1CCC(Oc2ccc(C(=O)O)cc2)CC1)NC12CC3CC(CC(C3)C1)C2,7 +neg,test,2529,NEG-C016816,O=C(NC1CCCC1)N1CCCC1c1nc(-c2ccccc2)n[nH]1,[M-H]-,229041,229043,324.18298,64,20.0,O=C(NC1CCCC1)N1CCCC1c1nc(-c2ccccc2)n[nH]1,7 +neg,test,2530,NEG-C016847,O=C(NC1CCOCC1)N1CCN(c2ncc(F)cn2)C(=O)C1,[M-H]-,71311,71313,322.13209,6,20.0,O=C(NC1CCOCC1)N1CCN(c2ncc(F)cn2)C(=O)C1,3 +neg,test,2531,NEG-C016871,O=C(NC1C[C@@H]2C[C@H]1CN2S(=O)(=O)c1ccc2c(c1)OCCO2)c1cccs1,[M-H]-,253337,253339,419.07409,5,20.0,O=C(NC1C[C@@H]2C[C@H]1CN2S(=O)(=O)c1ccc2c(c1)OCCO2)c1cccs1,4 +neg,test,2532,NEG-C016883,O=C(NCC(=O)N1CCCC1c1nn[nH]n1)c1ccc(C(F)(F)F)cc1,[M-H]-,90035,90037,367.11358,120,20.0,O=C(NCC(=O)N1CCCC1c1n[nH]nn1)c1ccc(C(F)(F)F)cc1,7 +neg,test,2533,NEG-C016901,O=C(NCC(O)(c1ccsc1)c1cccs1)c1cccc2ccccc12,[M-H]-,304522,304524,378.06279,40,20.0,O=C(NCC(O)(c1ccsc1)c1cccs1)c1cccc2ccccc12,7 +neg,test,2534,NEG-C016929,O=C(NCC(c1ccsc1)c1ccco1)c1cncc(Br)c1,[M-H]-,118311,118313,374.98084,11,60.0,O=C(NCC(c1ccsc1)c1ccco1)c1cncc(Br)c1,7 +neg,test,2535,NEG-C016932,O=C(NCC1(C(=O)O)CC1)c1cscc1C(F)(F)F,[M-H]-,10431,10433,292.02607,19,30.0,O=C(NCC1(C(=O)O)CC1)c1cscc1C(F)(F)F,7 +neg,test,2536,NEG-C016936,O=C(NCC1(C(=O)O)CCOCC1)c1cscn1,[M-H]-,15911,15913,269.06015,14,20.0,O=C(NCC1(C(=O)O)CCOCC1)c1cscn1,4 +neg,test,2537,NEG-C016942,O=C(NCC1(Cc2ccccc2)CCCCC1)[C@H]1C[C@@H]1c1c[nH]cn1,[M-H]-,488466,488468,336.20814,8,60.0,O=C(NCC1(Cc2ccccc2)CCCCC1)[C@H]1C[C@@H]1c1c[nH]cn1,4 +neg,test,2538,NEG-C016965,O=C(NCC1(O)CSCCSC1)C1c2ccccc2Oc2ccccc21,[M-H]-,285794,285796,386.08901,6,60.0,O=C(NCC1(O)CSCCSC1)C1c2ccccc2Oc2ccccc21,4 +neg,test,2539,NEG-C016970,O=C(NCC1(O)CSCCSC1)c1ccc(Cl)s1,[M-H]-,15493,15495,321.98024,35,60.0,O=C(NCC1(O)CSCCSC1)c1ccc(Cl)s1,7 +neg,test,2540,NEG-C016971,O=C(NCC1(O)CSCCSC1)c1ccc2c(c1)OCO2,[M-H]-,70493,70495,326.05262,14,20.0,O=C(NCC1(O)CSCCSC1)c1ccc2c(c1)OCO2,4 +neg,test,2541,NEG-C016992,O=C(NCC1CCCC1)NS(=O)(=O)C1CCCC1,[M-H]-,33334,33336,273.12784,19,60.0,O=C(NCC1CCCC1)NS(=O)(=O)C1CCCC1,7 +neg,test,2542,NEG-C016999,O=C(NCC1CCCO1)Nc1cc2c3c(c1)CCN3C(=O)CC2,[M-H]-,183415,183417,314.15102,3,60.0,O=C(NCC1CCCO1)Nc1cc2c3c(c1)CCN3C(=O)CC2,7 +neg,test,2543,NEG-C017005,O=C(NCC1CCCOC1)c1ccc(C(F)(F)F)nc1,[M-H]-,43113,43115,287.10129,7,20.0,O=C(NCC1CCCOC1)c1cnc(C(F)(F)F)cc1,7 +neg,test,2544,NEG-C017007,O=C(NCC1CCCS(=O)(=O)C1)c1ccnn1-c1ccccc1,[M-H]-,138730,138732,332.10744,20,20.0,O=C(NCC1CCCS(=O)(=O)C1)c1ccnn1-c1ccccc1,4 +neg,test,2545,NEG-C017021,O=C(NCC1COCCO1)c1cc(=O)[nH]c(C2CC2)n1,[M-H]-,452113,452115,278.11463,52,20.0,O=C(NCC1COCCO1)c1cc(=O)[nH]c(C2CC2)n1,4 +neg,test,2546,NEG-C017024,O=C(NCC1[C@H]2CN(C(=O)OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C[C@@H]12)c1ccc2n[nH]nc2c1,[M-H]-,348491,348493,526.13193,8,20.0,O=C(NCC1[C@H]2CN(C(=O)OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C[C@@H]12)c1cc2n[nH]nc2cc1,7 +neg,test,2547,NEG-C017040,O=C(NCCC(O)c1cccs1)c1c(F)cccc1Cl,[M-H]-,58801,58803,312.02668,9,60.0,O=C(NCCC(O)c1cccs1)c1c(F)cccc1Cl,4 +neg,test,2548,NEG-C017042,O=C(NCCC(c1ccccc1)c1ccccc1)c1n[nH]c(=O)[nH]c1=O,[M-H]-,247150,247152,349.13061,17,20.0,O=C(NCCC(c1ccccc1)c1ccccc1)c1n[nH]c(=O)[nH]c1=O,7 +neg,test,2549,NEG-C017049,O=C(NCCCN1CCCc2ccccc21)c1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)o1,[M-H]-,379651,379653,494.18675,5,20.0,O=C(NCCCN1CCCc2ccccc21)c1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)o1,2 +neg,test,2550,NEG-C017054,O=C(NCCCNC(=O)c1ccccc1F)c1cccs1,[M-H]-,457011,457013,305.07655,9,60.0,O=C(NCCCNC(=O)c1ccccc1F)c1cccs1,7 +neg,test,2551,NEG-C017055,O=C(NCCCNC(=O)c1cccnc1Cl)c1cnccn1,[M-H]-,60536,60538,318.07633,7,20.0,O=C(NCCCNC(=O)c1cccnc1Cl)c1cnccn1,6 +neg,test,2552,NEG-C017063,O=C(NCCCc1cn[nH]c1)c1ccc(-c2ccncc2)c(C#Cc2ccc(F)cc2)c1,[M-H]-,383432,383434,423.16266,6,20.0,O=C(NCCCc1c[nH]nc1)c1cc(C#Cc2ccc(F)cc2)c(-c2ccncc2)cc1,2 +neg,test,2553,NEG-C017069,O=C(NCCCn1ccnc1)c1cccc(Br)c1,[M-H]-,40870,40872,306.02475,7,20.0,O=C(NCCCn1ccnc1)c1cccc(Br)c1,7 +neg,test,2554,NEG-C017074,O=C(NCCCn1ncccc1=O)Nc1ccc(Cl)cc1,[M-H]-,63094,63096,305.08108,15,20.0,O=C(NCCCn1ncccc1=O)Nc1ccc(Cl)cc1,4 +neg,test,2555,NEG-C017077,O=C(NCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1)c1ccc(F)cc1,[M-H]-,312226,312228,415.13426,54,20.0,O=C(NCCN1CCC(n2c(=O)[nH]c3c2ccc(Cl)c3)CC1)c1ccc(F)cc1,4 +neg,test,2556,NEG-C017084,O=C(NCCN1CCOCC1)c1c[nH]c2c(F)cccc2c1=O,[M-H]-,517688,517690,318.12594,37,60.0,O=C(NCCN1CCOCC1)c1c[nH]c2c(F)cccc2c1=O,5 +neg,test,2557,NEG-C017092,O=C(NCCNC(=O)c1cccc2ccccc12)c1nc2ccccc2s1,[M-H]-,485766,485768,374.09687,5,15.0,O=C(NCCNC(=O)c1cccc2ccccc12)c1nc2ccccc2s1,4 +neg,test,2558,NEG-C017098,O=C(NCCNS(=O)(=O)c1ccccc1)c1cnccn1,[M-H]-,451523,451525,305.07139,19,60.0,O=C(NCCNS(=O)(=O)c1ccccc1)c1cnccn1,7 +neg,test,2559,NEG-C017100,O=C(NCCNc1cc(-n2cccc2)ncn1)c1ccccc1Cl,[M-H]-,163514,163516,340.09706,7,60.0,O=C(NCCNc1cc(-n2cccc2)ncn1)c1ccccc1Cl,7 +neg,test,2560,NEG-C017101,O=C(NCCNc1cc(=O)oc2ccccc12)c1cccs1,[M-H]-,121128,121130,313.06524,6,20.0,O=C(NCCNc1cc(=O)oc2ccccc12)c1cccs1,4 +neg,test,2561,NEG-C017104,O=C(NCCNc1ncccn1)C(c1ccccc1)n1cccc1,[M-H]-,214709,214711,320.15168,5,20.0,O=C(NCCNc1ncccn1)C(c1ccccc1)n1cccc1,3 +neg,test,2562,NEG-C017106,O=C(NCCOCCOC(=O)c1ccc(F)c(F)c1)c1ccc(F)c(F)c1,[M-H]-,527533,527535,384.08645,4,20.0,O=C(NCCOCCOC(=O)c1cc(F)c(F)cc1)c1cc(F)c(F)cc1,4 +neg,test,2563,NEG-C017147,O=C(NCCc1ccccc1)Nc1ccc2[nH]nnc(=O)c2c1,[M-H]-,461866,461868,308.1153,12,20.0,O=C(NCCc1ccccc1)Nc1ccc2[nH]nnc(=O)c2c1,7 +neg,test,2564,NEG-C017149,O=C(NCCc1ccccc1)c1ccc(NC(=O)N2CCC(C3CCOCC3)C2)cc1,[M-H]-,380614,380616,420.22927,10,60.0,O=C(NCCc1ccccc1)c1ccc(NC(=O)N2CCC(C3CCOCC3)C2)cc1,7 +neg,test,2565,NEG-C017154,O=C(NCCc1ccncc1)c1cc(-c2ccccn2)nc2ccccc12,[M-H]-,329438,329440,353.14078,37,20.0,O=C(NCCc1ccncc1)c1cc(-c2ccccn2)nc2ccccc12,4 +neg,test,2566,NEG-C017164,O=C(NCCc1nc2ccccc2[nH]1)C1CCCC(F)(F)C1,[M-H]-,137171,137173,306.14234,3,45.0,O=C(NCCc1nc2ccccc2[nH]1)C1CCCC(F)(F)C1,7 +neg,test,2567,NEG-C017175,O=C(NCCn1ccc(=O)[nH]c1=O)C1CC1C1CCCCC1,[M-H]-,150638,150640,304.16667,7,60.0,O=C(NCCn1ccc(=O)[nH]c1=O)C1CC1C1CCCCC1,7 +neg,test,2568,NEG-C017179,O=C(NCCn1cccc1)c1cccc(Nc2ncccn2)c1,[M-H]-,523188,523190,306.13603,3,60.0,O=C(NCCn1cccc1)c1cccc(Nc2ncccn2)c1,3 +neg,test,2569,NEG-C017209,O=C(NC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1ccc(Cl)s1,[M-H]-,244960,244962,434.05829,22,20.0,O=C(NC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1ccc(Cl)s1,9 +neg,test,2570,NEG-C017213,O=C(NCc1c(F)cc(F)cc1F)c1cn2c(c(O)c1=O)C(=O)N1[C@H]3CC[C@H](C3)O[C@@H]1C2,[M-H]-,305085,305087,448.11258,3,20.0,O=C(NCc1c(F)cc(F)cc1F)c1cn2C[C@H]3O[C@@H]4CC[C@@H](C4)N3C(=O)c2c(O)c1=O,4 +neg,test,2571,NEG-C017224,O=C(NCc1ccc(-n2ccnc2)cc1)c1ccc(F)c(F)c1,[M-H]-,157599,157601,312.09539,8,20.0,O=C(NCc1ccc(-n2ccnc2)cc1)c1ccc(F)c(F)c1,7 +neg,test,2572,NEG-C017225,O=C(NCc1ccc(-n2ccnc2)nc1)Nc1ccc(CN2CCCC2=O)cc1,[M-H]-,314202,314204,389.17315,7,60.0,O=C(NCc1cnc(-n2ccnc2)cc1)Nc1ccc(CN2CCCC2=O)cc1,4 +neg,test,2573,NEG-C017229,O=C(NCc1ccc(Cl)cc1)N1CC(n2cnc3ccccc32)C1,[M-H]-,205792,205794,339.10181,4,60.0,O=C(NCc1ccc(Cl)cc1)N1CC(n2cnc3ccccc32)C1,4 +neg,test,2574,NEG-C017232,O=C(NCc1ccc(Cl)cc1)NCc1ccc(-c2ccoc2)nc1,[M-H]-,203201,203203,340.08583,4,20.0,O=C(NCc1ccc(Cl)cc1)NCc1ccc(-c2ccoc2)nc1,3 +neg,test,2575,NEG-C017233,O=C(NCc1ccc(Cl)cc1)Nc1nnc(Cc2ccccc2)o1,[M-H]-,161456,161458,341.08108,5,20.0,O=C(NCc1ccc(Cl)cc1)Nc1nnc(Cc2ccccc2)o1,4 +neg,test,2576,NEG-C017238,O=C(NCc1ccc(F)c(Cl)c1)c1ccc(-n2cccn2)nc1,[M-H]-,116909,116911,329.06109,13,60.0,O=C(NCc1cc(Cl)c(F)cc1)c1cnc(-n2cccn2)cc1,7 +neg,test,2577,NEG-C017245,O=C(NCc1ccc(F)cc1)NCC(O)Cc1ccccc1,[M-H]-,174705,174707,301.13578,14,20.0,O=C(NCc1ccc(F)cc1)NCC(O)Cc1ccccc1,4 +neg,test,2578,NEG-C017247,O=C(NCc1ccc(F)cc1)Nc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)CCC2,[M-H]-,491773,491775,438.12932,25,60.0,O=C(NCc1ccc(F)cc1)Nc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)CCC2,4 +neg,test,2579,NEG-C017250,O=C(NCc1ccc(F)cc1)c1cnc(-c2ccccc2)[nH]c1=O,[M-H]-,200143,200145,322.09973,6,20.0,O=C(NCc1ccc(F)cc1)c1cnc(-c2ccccc2)[nH]c1=O,5 +neg,test,2580,NEG-C017254,O=C(NCc1ccc(OC(F)(F)F)cc1)c1cn[nH]n1,[M-H]-,20698,20700,285.06048,4,60.0,O=C(NCc1ccc(OC(F)(F)F)cc1)c1n[nH]nc1,7 +neg,test,2581,NEG-C017256,O=C(NCc1ccc(OC(F)(F)F)cc1)c1nnn(-c2ccc(C(F)(F)F)cc2)n1,[M-H]-,156145,156147,430.07442,30,30.0,O=C(NCc1ccc(OC(F)(F)F)cc1)c1nnn(-c2ccc(C(F)(F)F)cc2)n1,4 +neg,test,2582,NEG-C017257,O=C(NCc1ccc(OCC(F)(F)F)nc1)C1CC12CCS(=O)(=O)CC2,[M-H]-,137323,137325,391.09449,16,60.0,O=C(NCc1cnc(OCC(F)(F)F)cc1)C1CC12CCS(=O)(=O)CC2,4 +neg,test,2583,NEG-C017261,O=C(NCc1ccc2c(c1)CCC2)c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1,[M-H]-,364043,364045,461.1289,6,20.0,O=C(NCc1cc2c(cc1)CCC2)c1ccc(NS(=O)(=O)c2cc3c(cc2)[nH]c(=O)[nH]3)cc1,5 +neg,test,2584,NEG-C017263,O=C(NCc1ccc2c(c1)OCO2)C1CCCN(C(=O)c2cc(-c3ccncc3)n[nH]2)C1,[M-H]-,352843,352845,432.16773,34,45.0,O=C(NCc1ccc2c(c1)OCO2)C1CCCN(C(=O)c2cc(-c3ccncc3)n[nH]2)C1,7 +neg,test,2585,NEG-C017276,O=C(NCc1cccc2ccccc12)NC1CCn2nccc2C1,[M-H]-,253642,253644,319.15643,4,20.0,O=C(NCc1cccc2ccccc12)NC1CCn2nccc2C1,4 +neg,test,2586,NEG-C017277,O=C(NCc1ccccc1)C(C1CCNCC1)n1c(-c2ccccc2)nc2ccccc21,[M-H]-,496848,496850,423.21904,3,20.0,O=C(NCc1ccccc1)C(C1CCNCC1)n1c(-c2ccccc2)nc2ccccc21,3 +neg,test,2587,NEG-C017278,O=C(NCc1ccccc1)C1=Cc2cc(Br)ccc2OC=C1,[M-H]-,527210,527212,354.01351,11,20.0,O=C(NCc1ccccc1)C1=Cc2c(ccc(Br)c2)OC=C1,3 +neg,test,2588,NEG-C017294,O=C(NCc1ccccn1)C1COCC(=O)N1Cc1ccccc1,[M-H]-,213701,213703,324.13537,4,60.0,O=C(NCc1ccccn1)C1COCC(=O)N1Cc1ccccc1,4 +neg,test,2589,NEG-C017296,O=C(NCc1ccccn1)c1[nH]ncc1I,[M-H]-,9210,9212,326.97483,22,20.0,O=C(NCc1ccccn1)c1[nH]ncc1I,15 +neg,test,2590,NEG-C017298,O=C(NCc1ccccn1)c1ccc(NS(=O)(=O)c2cccc(Cl)c2)cc1,[M-H]-,240932,240934,400.05281,60,20.0,O=C(NCc1ccccn1)c1ccc(NS(=O)(=O)c2cccc(Cl)c2)cc1,5 +neg,test,2591,NEG-C017302,O=C(NCc1cccnc1)c1cccn1Cc1noc(-c2ccc(Cl)cc2)n1,[M-H]-,275177,275179,392.09198,20,20.0,O=C(NCc1cccnc1)c1cccn1Cc1noc(-c2ccc(Cl)cc2)n1,4 +neg,test,2592,NEG-C017311,O=C(NCc1ccco1)c1ccccc1NS(=O)(=O)c1ccc(Br)s1,[M-H]-,118355,118357,438.94274,104,20.0,O=C(NCc1ccco1)c1ccccc1NS(=O)(=O)c1ccc(Br)s1,5 +neg,test,2593,NEG-C017313,O=C(NCc1cccs1)N1CCOC2(CCS(=O)(=O)CC2)C1,[M-H]-,75579,75581,343.07917,13,60.0,O=C(NCc1cccs1)N1CCOC2(CCS(=O)(=O)CC2)C1,4 +neg,test,2594,NEG-C017326,O=C(NCc1ccsc1)c1cc(-c2ccc3c(c2)OCO3)n[nH]1,[M-H]-,119403,119405,326.06049,7,20.0,O=C(NCc1cscc1)c1cc(-c2cc3c(cc2)OCO3)n[nH]1,7 +neg,test,2595,NEG-C017333,O=C(NCc1cncc(-c2ccoc2)c1)c1cc2ccccc2o1,[M-H]-,239474,239476,317.09317,3,60.0,O=C(NCc1cncc(-c2ccoc2)c1)c1cc2ccccc2o1,7 +neg,test,2596,NEG-C017337,O=C(NCc1n[nH]c(=O)[nH]1)C1(c2cccc(Cl)c2)CCC1,[M-H]-,63074,63076,305.08108,22,20.0,O=C(NCc1n[nH]c(=O)[nH]1)C1(c2cc(Cl)ccc2)CCC1,4 +neg,test,2597,NEG-C017341,O=C(NCc1nc(=O)[nH][nH]1)c1coc(C2CCCC2)n1,[M-H]-,450201,450203,276.11021,19,20.0,O=C(NCc1nc(=O)[nH][nH]1)c1coc(C2CCCC2)n1,7 +neg,test,2598,NEG-C017354,O=C(NCc1ncn[nH]1)[C@@H]1C[C@H]1c1ccc(F)cc1,[M-H]-,40174,40176,259.10006,26,30.0,O=C(NCc1ncn[nH]1)[C@@H]1C[C@H]1c1ccc(F)cc1,7 +neg,test,2599,NEG-C017356,O=C(NCc1nn[nH]n1)c1cc(COc2c(Cl)cccc2Cl)on1,[M-H]-,35825,35827,367.01187,36,20.0,O=C(NCc1n[nH]nn1)c1noc(COc2c(Cl)cccc2Cl)c1,4 +neg,test,2600,NEG-C017363,O=C(NCc1nnnn1-c1ccc(F)cc1)c1cc2ccccc2o1,[M-H]-,521598,521600,336.09023,21,60.0,O=C(NCc1nnnn1-c1ccc(F)cc1)c1cc2ccccc2o1,7 +neg,test,2601,NEG-C017371,O=C(NN=Cc1cccc(Cl)c1)c1csc2ccccc12,[M-H]-,116370,116372,313.02079,15,60.0,O=C(NN=Cc1cccc(Cl)c1)c1csc2ccccc12,4 +neg,test,2602,NEG-C017374,O=C(NNC(=O)Nc1ccc(Cl)cc1)Nc1ccccc1,[M-H]-,59028,59030,303.06543,24,20.0,O=C(NNC(=O)Nc1ccc(Cl)cc1)Nc1ccccc1,4 +neg,test,2603,NEG-C017386,O=C(NNS(=O)(=O)c1ccccc1)c1cc(-c2ccnnc2)ccc1F,[M-H]-,157919,157921,371.06196,19,15.0,O=C(NNS(=O)(=O)c1ccccc1)c1c(F)ccc(-c2cnncc2)c1,4 +neg,test,2604,NEG-C017393,O=C(NNc1nc(-c2ccc(Cl)cc2)cs1)c1ccco1,[M-H]-,55240,55242,318.01095,12,60.0,O=C(NNc1nc(-c2ccc(Cl)cc2)cs1)c1ccco1,7 +neg,test,2605,NEG-C017398,O=C(NO)c1ccc(Cn2c(=O)n(CCc3ccccc3)c(=O)c3ccccc32)cc1,[M-H]-,363082,363084,414.14593,8,20.0,O=C(NO)c1ccc(Cn2c(=O)n(CCc3ccccc3)c(=O)c3ccccc32)cc1,7 +neg,test,2606,NEG-C017408,O=C(NOCCO)c1ccc2cncn2c1Nc1ccc(I)cc1F,[M-H]-,120701,120703,455.00219,51,20.0,O=C(NOCCO)c1c(Nc2c(F)cc(I)cc2)n2cncc2cc1,4 +neg,test,2607,NEG-C017410,O=C(NOCc1ccc(F)cc1)C1CCCN(C(=O)c2ccc(F)cc2)C1,[M-H]-,482371,482373,373.13692,37,30.0,O=C(NOCc1ccc(F)cc1)C1CCCN(C(=O)c2ccc(F)cc2)C1,7 +neg,test,2608,NEG-C017412,O=C(NOCc1cccnc1)C1CCCc2cn[nH]c21,[M-H]-,510020,510022,271.12005,17,20.0,O=C(NOCc1cnccc1)C1CCCc2c1[nH]nc2,4 +neg,test,2609,NEG-C017419,O=C(NS(=O)(=O)C1CCOC1)[C@H]1C[C@@H]1C1CC1,[M-H]-,448397,448399,258.08055,10,20.0,O=C(NS(=O)(=O)C1CCOC1)[C@H]1C[C@@H]1C1CC1,6 +neg,test,2610,NEG-C017420,O=C(NS(=O)(=O)C1CCOC1)c1ccc(Br)cc1,[M-H]-,12424,12426,331.95977,36,20.0,O=C(NS(=O)(=O)C1CCOC1)c1ccc(Br)cc1,4 +neg,test,2611,NEG-C017424,O=C(NS(=O)(=O)CCc1cccc(Cl)c1)C(F)(F)C1CCOCC1,[M-H]-,513811,513813,380.05404,29,20.0,O=C(NS(=O)(=O)CCc1cc(Cl)ccc1)C(F)(F)C1CCOCC1,4 +neg,test,2612,NEG-C017432,O=C(NS(=O)(=O)c1ccc(Br)s1)c1ccc(Cl)cc1Cl,[M-H]-,19418,19420,411.82768,3,20.0,O=C(NS(=O)(=O)c1ccc(Br)s1)c1c(Cl)cc(Cl)cc1,7 +neg,test,2613,NEG-C017433,O=C(NS(=O)(=O)c1ccc(F)cn1)C1CCCC1,[M-H]-,14276,14278,271.05581,23,60.0,O=C(NS(=O)(=O)c1ncc(F)cc1)C1CCCC1,7 +neg,test,2614,NEG-C017441,O=C(NS(=O)(=O)c1cnccn1)C1CCC(F)(F)CC1,[M-H]-,14227,14229,304.05729,12,20.0,O=C(NS(=O)(=O)c1nccnc1)C1CCC(F)(F)CC1,4 +neg,test,2615,NEG-C017445,O=C(N[C@@H](CC1CCCCC1)C(=O)O)OCc1ccccc1,[M-H]-,191973,191975,304.15543,17,20.0,O=C(N[C@@H](CC1CCCCC1)C(=O)O)OCc1ccccc1,4 +neg,test,2616,NEG-C017451,O=C(N[C@@H](Cc1ccccc1)C(=O)Nc1ccc2c(c1)OCCO2)c1cccnc1,[M-H]-,350015,350017,402.14593,41,20.0,O=C(N[C@@H](Cc1ccccc1)C(=O)Nc1cc2c(cc1)OCCO2)c1cnccc1,7 +neg,test,2617,NEG-C017454,O=C(N[C@@H](Cc1ccccc1)C(=O)O)C1COc2ccccc2O1,[M-H]-,208469,208471,326.1034,53,20.0,O=C(N[C@@H](Cc1ccccc1)C(=O)O)C1COc2ccccc2O1,4 +neg,test,2618,NEG-C017460,O=C(N[C@@H](Cc1cnc[nH]1)C(=O)O)OCc1ccccc1,[M-H]-,64264,64266,288.09898,7,15.0,O=C(N[C@@H](Cc1cnc[nH]1)C(=O)O)OCc1ccccc1,1 +neg,test,2619,NEG-C017461,O=C(N[C@@H](Cc1coc2ccccc12)B(O)O)[C@@H]1C[C@H]2CC[C@@H]1O2,[M-H]-,178263,178265,328.13618,5,60.0,O=C(N[C@@H](Cc1coc2ccccc12)B(O)O)[C@@H]1C[C@H]2CC[C@@H]1O2,4 +neg,test,2620,NEG-C017471,O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)CN(CC(F)(F)F)C1=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1,[M-H]-,385712,385714,565.1992,8,60.0,O=C(N[C@@H]1CC[C@@H](c2c(F)c(F)ccc2)CN(CC(F)(F)F)C1=O)N1CCC(n2c(=O)[nH]c3c2cccn3)CC1,6 +neg,test,2621,NEG-C017474,O=C(N[C@@H]1C[C@H]2CC[C@@H]1O2)c1ccc2c(c1)[nH]c(=O)n2CC(F)(F)F,[M-H]-,126177,126179,354.1071,8,60.0,O=C(N[C@@H]1C[C@H]2CC[C@@H]1O2)c1cc2c(cc1)n(CC(F)(F)F)c(=O)[nH]2,7 +neg,test,2622,NEG-C017476,O=C(N[C@H](C(=O)O)c1ccccc1)c1cc2ccccc2[nH]1,[M-H]-,159608,159610,293.09317,14,20.0,O=C(N[C@H](C(=O)O)c1ccccc1)c1cc2ccccc2[nH]1,2 +neg,test,2623,NEG-C017479,O=C(N[C@H](CO)Cc1ccccc1)C1CC(=O)N(c2n[nH]c3ccccc23)C1,[M-H]-,313818,313820,377.16192,15,15.0,O=C(N[C@H](CO)Cc1ccccc1)C1CC(=O)N(c2n[nH]c3ccccc23)C1,4 +neg,test,2624,NEG-C017480,O=C(N[C@H](CO)Cc1ccccc1)c1cc(-c2ccccn2)nc2ccccc12,[M-H]-,363004,363006,382.1561,8,30.0,O=C(N[C@H](CO)Cc1ccccc1)c1cc(-c2ccccn2)nc2ccccc12,4 +neg,test,2625,NEG-C017487,O=C(N[C@H]1CCc2cc(F)cc(F)c2NC1=O)c1n[nH]c(Cc2ccccc2)n1,[M-H]-,276342,276344,396.12776,59,20.0,O=C(N[C@H]1CCc2c(NC1=O)c(F)cc(F)c2)c1n[nH]c(Cc2ccccc2)n1,4 +neg,test,2626,NEG-C017493,O=C(Nc1[nH]c(=O)ncc1I)c1ccccc1,[M-H]-,504880,504882,339.95885,20,20.0,O=C(Nc1[nH]c(=O)ncc1I)c1ccccc1,7 +neg,test,2627,NEG-C017502,O=C(Nc1cc(-c2ccccn2)no1)c1ccccc1Br,[M-H]-,80884,80886,341.98836,4,45.0,O=C(Nc1cc(-c2ccccn2)no1)c1ccccc1Br,2 +neg,test,2628,NEG-C017504,O=C(Nc1cc(-c2ccncc2)[nH]n1)c1ccc(Cn2cccn2)cc1,[M-H]-,242189,242191,343.13128,53,20.0,O=C(Nc1n[nH]c(-c2ccncc2)c1)c1ccc(Cn2cccn2)cc1,7 +neg,test,2629,NEG-C017520,O=C(Nc1cc(C2CCCC2)[nH]n1)c1ccc(OCC(F)F)nc1,[M-H]-,133816,133818,335.13251,6,20.0,O=C(Nc1n[nH]c(C2CCCC2)c1)c1cnc(OCC(F)F)cc1,7 +neg,test,2630,NEG-C017521,O=C(Nc1cc(C2CCCO2)n[nH]1)c1ccccc1,[M-H]-,63901,63903,256.10915,63,20.0,O=C(Nc1cc(C2CCCO2)n[nH]1)c1ccccc1,7 +neg,test,2631,NEG-C017532,O=C(Nc1cc(F)c(F)cc1C(=O)O)c1ccc(-n2ccnc2)nn1,[M-H]-,115608,115610,344.06007,20,30.0,O=C(Nc1cc(F)c(F)cc1C(=O)O)c1nnc(-n2ccnc2)cc1,7 +neg,test,2632,NEG-C017548,O=C(Nc1ccc(-c2nc3ccncc3[nH]2)cc1)c1cc(Cl)cs1,[M-H]-,156030,156032,353.02693,48,20.0,O=C(Nc1ccc(-c2nc3c(cncc3)[nH]2)cc1)c1cc(Cl)cs1,7 +neg,test,2633,NEG-C017549,O=C(Nc1ccc(-c2nc3ccncc3[nH]2)cc1)c1csc(Cl)c1,[M-H]-,156039,156041,353.02693,40,20.0,O=C(Nc1ccc(-c2nc3c(cncc3)[nH]2)cc1)c1csc(Cl)c1,7 +neg,test,2634,NEG-C017551,O=C(Nc1ccc(-c2nn3cnnc3s2)cc1)c1cccs1,[M-H]-,80797,80799,326.01758,39,60.0,O=C(Nc1ccc(-c2nn3cnnc3s2)cc1)c1cccs1,7 +neg,test,2635,NEG-C017558,O=C(Nc1ccc(-n2nc(C(F)(F)F)cc2OC(F)F)cc1)c1ccncc1F,[M-H]-,155704,155706,415.06352,35,60.0,O=C(Nc1ccc(-n2nc(C(F)(F)F)cc2OC(F)F)cc1)c1c(F)cncc1,7 +neg,test,2636,NEG-C017565,O=C(Nc1ccc(C(=O)N2CCCC2)cc1)Nc1cccc(Cl)c1,[M-H]-,208825,208827,342.10148,8,60.0,O=C(Nc1ccc(C(=O)N2CCCC2)cc1)Nc1cccc(Cl)c1,7 +neg,test,2637,NEG-C017573,O=C(Nc1ccc(C(F)(F)F)cc1)N1CCN(c2ccc(-c3ccco3)nn2)CC1,[M-H]-,277513,277515,416.13398,12,20.0,O=C(Nc1ccc(C(F)(F)F)cc1)N1CCN(c2ccc(-c3ccco3)nn2)CC1,7 +neg,test,2638,NEG-C017575,O=C(Nc1ccc(C(F)(F)F)cc1)c1cc(Cl)cc2[nH]c(C(F)(F)F)nc12,[M-H]-,465427,465429,406.01873,9,20.0,O=C(Nc1ccc(C(F)(F)F)cc1)c1c2nc(C(F)(F)F)[nH]c2cc(Cl)c1,5 +neg,test,2639,NEG-C017578,O=C(Nc1ccc(C(F)(F)F)nc1)c1coc(C2CCOCC2)n1,[M-H]-,456498,456500,340.09145,83,60.0,O=C(Nc1cnc(C(F)(F)F)cc1)c1coc(C2CCOCC2)n1,7 +neg,test,2640,NEG-C017586,O=C(Nc1ccc(CNC(=O)c2ccccc2OCC2CC2)cc1)c1ccncc1,[M-H]-,364607,364609,400.16667,11,20.0,O=C(Nc1ccc(CNC(=O)c2ccccc2OCC2CC2)cc1)c1ccncc1,7 +neg,test,2641,NEG-C017587,O=C(Nc1ccc(CP(=O)(O)O)cc1)C1CCN(C(=O)OCc2cc(Cl)cc(Cl)c2)CC1,[M-H]-,487229,487231,499.0598,6,20.0,O=C(Nc1ccc(CP(=O)(O)O)cc1)C1CCN(C(=O)OCc2cc(Cl)cc(Cl)c2)CC1,3 +neg,test,2642,NEG-C017596,O=C(Nc1ccc(Cl)c(Cl)c1)NC1CCS(=O)(=O)C1,[M-H]-,504197,504199,320.98729,11,30.0,O=C(Nc1ccc(Cl)c(Cl)c1)NC1CCS(=O)(=O)C1,7 +neg,test,2643,NEG-C017602,O=C(Nc1ccc(Cl)cc1)C1CCCN(C(=O)c2cccc(-c3ccco3)c2)C1,[M-H]-,349580,349582,407.11679,10,45.0,O=C(Nc1ccc(Cl)cc1)C1CCCN(C(=O)c2cccc(-c3ccco3)c2)C1,4 +neg,test,2644,NEG-C017604,O=C(Nc1ccc(Cl)cc1)N1CCC(Oc2ccncn2)C1,[M-H]-,89503,89505,317.08108,9,20.0,O=C(Nc1ccc(Cl)cc1)N1CCC(Oc2ccncn2)C1,4 +neg,test,2645,NEG-C017619,O=C(Nc1ccc(Cl)cc1B(O)O)c1ccc(Oc2ccc(C(F)(F)F)cc2)nc1,[M-H]-,477556,477558,435.05362,43,20.0,O=C(Nc1c(B(O)O)cc(Cl)cc1)c1cnc(Oc2ccc(C(F)(F)F)cc2)cc1,4 +neg,test,2646,NEG-C017640,O=C(Nc1ccc(F)cc1F)C(NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1,[M-H]-,347528,347530,532.07353,6,15.0,O=C(Nc1c(F)cc(F)cc1)C(NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1,7 +neg,test,2647,NEG-C017643,O=C(Nc1ccc(F)cc1F)c1ncn(-c2ccc(F)c(F)c2)n1,[M-H]-,115431,115433,335.05615,8,60.0,O=C(Nc1c(F)cc(F)cc1)c1nn(-c2cc(F)c(F)cc2)cn1,4 +neg,test,2648,NEG-C017655,O=C(Nc1ccc(N2CCN(c3ccccc3)C2=O)nc1)c1cc(F)cc(F)c1,[M-H]-,303393,303395,393.11686,14,20.0,O=C(Nc1ccc(N2CCN(c3ccccc3)C2=O)nc1)c1cc(F)cc(F)c1,3 +neg,test,2649,NEG-C017656,O=C(Nc1ccc(N2Cc3ccccc3C2=O)cc1)c1cccnc1,[M-H]-,274761,274763,328.10915,37,20.0,O=C(Nc1ccc(N2Cc3ccccc3C2=O)cc1)c1cccnc1,7 +neg,test,2650,NEG-C017659,O=C(Nc1ccc(NC(=O)c2cccs2)cc1)c1ccco1,[M-H]-,117536,117538,311.04959,9,30.0,O=C(Nc1ccc(NC(=O)c2cccs2)cc1)c1ccco1,4 +neg,test,2651,NEG-C017665,O=C(Nc1ccc(OC(F)(F)F)cc1)C1CCCN(c2ccc(=O)n(-c3cccc(Cl)c3)n2)C1,[M-H]-,348827,348829,491.11033,4,60.0,O=C(Nc1ccc(OC(F)(F)F)cc1)C1CCCN(c2ccc(=O)n(-c3cccc(Cl)c3)n2)C1,3 +neg,test,2652,NEG-C017668,O=C(Nc1ccc(OC(F)F)cc1F)c1cccc(Nc2ncccn2)c1,[M-H]-,198978,198980,373.09178,7,20.0,O=C(Nc1c(F)cc(OC(F)F)cc1)c1cc(Nc2ncccn2)ccc1,7 +neg,test,2653,NEG-C017669,O=C(Nc1ccc(OCC2CCCO2)cc1)c1cccc(C(F)(F)F)c1,[M-H]-,245425,245427,364.1166,15,45.0,O=C(Nc1ccc(OCC2CCCO2)cc1)c1cccc(C(F)(F)F)c1,7 +neg,test,2654,NEG-C017674,O=C(Nc1ccc(Oc2ccccc2)cc1)c1cccc([N+](=O)[O-])c1C(=O)O,[M-H]-,274125,274127,377.07791,23,20.0,O=C(Nc1ccc(Oc2ccccc2)cc1)c1c(C(=O)O)c([N+](=O)[O-])ccc1,4 +neg,test,2655,NEG-C017675,O=C(Nc1ccc(Oc2ccccc2)cc1)c1ccnc(Cl)c1,[M-H]-,198791,198793,323.05928,19,20.0,O=C(Nc1ccc(Oc2ccccc2)cc1)c1ccnc(Cl)c1,7 +neg,test,2656,NEG-C017681,O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)C1CC1,[M-H]-,40481,40483,322.03256,4,45.0,O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)C1CC1,7 +neg,test,2657,NEG-C017687,O=C(Nc1ccc([N+](=O)[O-])cc1O)Nc1ccccc1Br,[M-H]-,35695,35697,349.97819,16,15.0,O=C(Nc1c(O)cc([N+](=O)[O-])cc1)Nc1ccccc1Br,4 +neg,test,2658,NEG-C017695,O=C(Nc1ccc2c(=O)c3cccc(Cl)c3oc2c1)c1cccc(F)c1,[M-H]-,273466,273468,366.03387,7,60.0,O=C(Nc1cc2c(cc1)c(=O)c1c(o2)c(Cl)ccc1)c1cc(F)ccc1,5 +neg,test,2659,NEG-C017696,O=C(Nc1ccc2c(=O)c3ccccc3oc2c1)c1cccs1,[M-H]-,198207,198209,320.03869,9,20.0,O=C(Nc1ccc2c(=O)c3ccccc3oc2c1)c1cccs1,4 +neg,test,2660,NEG-C017697,O=C(Nc1ccc2c(O)cc(S(=O)(=O)O)cc2c1)Nc1ccc2c(O)cc(S(=O)(=O)O)cc2c1,[M-H]-,303716,303718,503.02245,4,20.0,O=C(Nc1cc2cc(S(=O)(=O)O)cc(O)c2cc1)Nc1cc2cc(S(=O)(=O)O)cc(O)c2cc1,9 +neg,test,2661,NEG-C017700,O=C(Nc1ccc2c(c1)CCC(=O)N2Cc1ccccc1)C1CCCCC1,[M-H]-,355794,355796,361.19215,16,20.0,O=C(Nc1ccc2c(c1)CCC(=O)N2Cc1ccccc1)C1CCCCC1,4 +neg,test,2662,NEG-C017707,O=C(Nc1ccc2c(c1)N(C(=O)C1CC1)CCC2)c1ccc(Br)o1,[M-H]-,528268,528270,387.03498,11,30.0,O=C(Nc1ccc2c(c1)N(C(=O)C1CC1)CCC2)c1ccc(Br)o1,4 +neg,test,2663,NEG-C017708,O=C(Nc1ccc2c(c1)N(C(=O)C1CC1)CCC2)c1ccc(C(F)(F)F)cc1,[M-H]-,306635,306637,387.13259,17,60.0,O=C(Nc1ccc2c(c1)N(C(=O)C1CC1)CCC2)c1ccc(C(F)(F)F)cc1,5 +neg,test,2664,NEG-C017724,O=C(Nc1ccc2c(c1)oc1ccccc12)c1ccc([N+](=O)[O-])o1,[M-H]-,521451,521453,321.05169,36,20.0,O=C(Nc1cc2c(cc1)c1ccccc1o2)c1ccc([N+](=O)[O-])o1,7 +neg,test,2665,NEG-C017728,O=C(Nc1ccc2nc(-c3cccc(F)c3)[nH]c2c1)C1CCN(c2ccc3nncn3n2)CC1,[M-H]-,493554,493556,455.17496,91,20.0,O=C(Nc1cc2c(cc1)nc(-c1cc(F)ccc1)[nH]2)C1CCN(c2nn3cnnc3cc2)CC1,5 +neg,test,2666,NEG-C017731,O=C(Nc1ccc2ncccc2c1)Nc1ccc2ncccc2c1,[M-H]-,239560,239562,313.10949,5,20.0,O=C(Nc1ccc2ncccc2c1)Nc1ccc2ncccc2c1,12 +neg,test,2667,NEG-C017741,O=C(Nc1cccc(-c2ccc3nncn3n2)c1)C1CCCC1,[M-H]-,523162,523164,306.13603,33,20.0,O=C(Nc1cccc(-c2ccc3nncn3n2)c1)C1CCCC1,5 +neg,test,2668,NEG-C017744,O=C(Nc1cccc(-c2ccn[nH]2)c1)c1ncnc2c1CCCC2,[M-H]-,528786,528788,318.13603,86,20.0,O=C(Nc1cccc(-c2ccn[nH]2)c1)c1ncnc2c1CCCC2,7 +neg,test,2669,NEG-C017751,O=C(Nc1cccc(Br)c1)c1ccc(-n2ccnc2)nn1,[M-H]-,55096,55098,341.9996,8,20.0,O=C(Nc1cccc(Br)c1)c1ccc(-n2ccnc2)nn1,3 +neg,test,2670,NEG-C017756,O=C(Nc1cccc(C(=O)N2CCCCC2)c1)c1ccncc1,[M-H]-,473737,473739,308.14045,3,20.0,O=C(Nc1cccc(C(=O)N2CCCCC2)c1)c1ccncc1,0 +neg,test,2671,NEG-C017774,O=C(Nc1cccc(Cl)c1)c1oc2ccccc2c1NC(=O)C1CC1,[M-H]-,239855,239857,353.06984,6,45.0,O=C(Nc1cccc(Cl)c1)c1oc2ccccc2c1NC(=O)C1CC1,4 +neg,test,2672,NEG-C017798,O=C(Nc1cccc(OC(F)F)c1)c1ccc2nccn2n1,[M-H]-,55339,55341,303.06991,5,20.0,O=C(Nc1cccc(OC(F)F)c1)c1ccc2nccn2n1,7 +neg,test,2673,NEG-C017808,O=C(Nc1cccc2ncccc12)c1ncn(-c2ccc(Cl)cc2)n1,[M-H]-,198332,198334,348.06576,5,20.0,O=C(Nc1cccc2ncccc12)c1ncn(-c2ccc(Cl)cc2)n1,4 +neg,test,2674,NEG-C017809,O=C(Nc1cccc2nsnc12)C1CCN(S(=O)(=O)N2CCOCC2)CC1,[M-H]-,146880,146882,410.09622,59,45.0,O=C(Nc1cccc2nsnc12)C1CCN(S(=O)(=O)N2CCOCC2)CC1,7 +neg,test,2675,NEG-C017810,O=C(Nc1ccccc1)C(O)C(O)C(=O)Nc1ccccc1,[M-H]-,127558,127560,299.10373,35,30.0,O=C(Nc1ccccc1)C(O)C(O)C(=O)Nc1ccccc1,7 +neg,test,2676,NEG-C017819,O=C(Nc1ccccc1)Nc1ccc2nc(-c3cscn3)[nH]c2c1,[M-H]-,158202,158204,334.07681,38,20.0,O=C(Nc1ccccc1)Nc1cc2c(cc1)nc(-c1cscn1)[nH]2,4 +neg,test,2677,NEG-C017820,O=C(Nc1ccccc1)Nc1ccccc1OCC1CCCO1,[M-H]-,217393,217395,311.14012,20,60.0,O=C(Nc1ccccc1)Nc1ccccc1OCC1CCCO1,4 +neg,test,2678,NEG-C017823,O=C(Nc1ccccc1)OCC1CN(c2ccccc2)C(=O)O1,[M-H]-,466772,466774,311.10373,14,20.0,O=C(Nc1ccccc1)OCC1CN(c2ccccc2)C(=O)O1,4 +neg,test,2679,NEG-C017828,O=C(Nc1ccccc1)c1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1,[M-H]-,273924,273926,383.03596,50,30.0,O=C(Nc1ccccc1)c1ccc(NC(=O)c2c(Cl)cc(Cl)cc2)cc1,4 +neg,test,2680,NEG-C017830,O=C(Nc1ccccc1)c1ccc(Nc2nnc(-c3ccc(O)cc3)c3ccccc23)cc1,[M-H]-,390645,390647,431.15135,77,20.0,O=C(Nc1ccccc1)c1ccc(Nc2nnc(-c3ccc(O)cc3)c3ccccc23)cc1,12 +neg,test,2681,NEG-C017831,O=C(Nc1ccccc1)c1ccc2noc(-c3ccccc3)c2c1,[M-H]-,537070,537072,313.09825,7,20.0,O=C(Nc1ccccc1)c1ccc2noc(-c3ccccc3)c2c1,7 +neg,test,2682,NEG-C017835,O=C(Nc1ccccc1)c1cn[nH]c1-c1ccccn1,[M-H]-,84286,84288,263.09384,16,20.0,O=C(Nc1ccccc1)c1c(-c2ccccn2)[nH]nc1,4 +neg,test,2683,NEG-C017847,O=C(Nc1ccccc1C(=O)Nc1ccccn1)c1cccnc1,[M-H]-,200600,200602,317.1044,10,60.0,O=C(Nc1ccccc1C(=O)Nc1ccccn1)c1cccnc1,7 +neg,test,2684,NEG-C017848,O=C(Nc1ccccc1C(=O)Nc1ccncc1)c1ccco1,[M-H]-,521783,521785,306.08841,14,30.0,O=C(Nc1ccccc1C(=O)Nc1ccncc1)c1ccco1,7 +neg,test,2685,NEG-C017858,O=C(Nc1ccccc1Cl)N1CCn2cnnc2C1,[M-H]-,23512,23514,276.06576,35,20.0,O=C(Nc1ccccc1Cl)N1CCn2cnnc2C1,4 +neg,test,2686,NEG-C017860,O=C(Nc1ccccc1F)NC1N=C(c2ccccc2)c2ccccc2NC1=O,[M-H]-,328675,328677,387.12628,9,15.0,O=C(Nc1ccccc1F)NC1N=C(c2ccccc2)c2ccccc2NC1=O,4 +neg,test,2687,NEG-C017867,O=C(Nc1ccccc1O)c1cn(C2CCNCC2)nn1,[M-H]-,69648,69650,286.13095,26,20.0,O=C(Nc1ccccc1O)c1cn(C2CCNCC2)nn1,7 +neg,test,2688,NEG-C017868,O=C(Nc1ccccn1)C1CCN(C(=O)C2CCN(C(=O)C3CC3)CC2)CC1,[M-H]-,324254,324256,383.20887,14,45.0,O=C(Nc1ccccn1)C1CCN(C(=O)C2CCN(C(=O)C3CC3)CC2)CC1,4 +neg,test,2689,NEG-C017870,O=C(Nc1cccn2nc(C3CCC3)nc12)c1ccc(C(F)(F)F)s1,[M-H]-,119079,119081,365.06894,20,20.0,O=C(Nc1cccn2nc(C3CCC3)nc12)c1ccc(C(F)(F)F)s1,9 +neg,test,2690,NEG-C017871,O=C(Nc1cccn2nnnc12)C(Cc1ccccc1)n1cccc1,[M-H]-,205032,205034,331.13128,26,60.0,O=C(Nc1cccn2nnnc12)C(Cc1ccccc1)n1cccc1,4 +neg,test,2691,NEG-C017887,O=C(Nc1cccs1)N(Cc1cnc2ccccn12)C1CC1,[M-H]-,128581,128583,311.09721,7,20.0,O=C(Nc1cccs1)N(Cc1cnc2ccccn12)C1CC1,4 +neg,test,2692,NEG-C017889,O=C(Nc1cccs1)N1CCCC(Oc2cccnn2)C1,[M-H]-,67071,67073,303.09212,7,20.0,O=C(Nc1cccs1)N1CCCC(Oc2cccnn2)C1,4 +neg,test,2693,NEG-C017897,O=C(Nc1ccnc(NC(=O)C2CC2)c1)c1c(Cl)cccc1Cl,[M-H]-,118366,118368,348.03121,83,20.0,O=C(Nc1cc(NC(=O)C2CC2)ncc1)c1c(Cl)cccc1Cl,7 +neg,test,2694,NEG-C017905,O=C(Nc1ccncc1)N1CCCC1c1ccco1,[M-H]-,63912,63914,256.10915,6,30.0,O=C(Nc1ccncc1)N1CCCC1c1ccco1,4 +neg,test,2695,NEG-C017910,O=C(Nc1ccncc1)c1ccnn1C1CCCC1,[M-H]-,66926,66928,255.12514,12,60.0,O=C(Nc1ccncc1)c1ccnn1C1CCCC1,7 +neg,test,2696,NEG-C017913,O=C(Nc1ccncc1F)C1CCCN1c1ncnc2sccc12,[M-H]-,120878,120880,342.08303,12,30.0,O=C(Nc1c(F)cncc1)C1CCCN1c1c2ccsc2ncn1,4 +neg,test,2697,NEG-C017914,O=C(Nc1ccnn1-c1ccc(F)cc1)NC1CC(C(=O)O)C1,[M-H]-,90164,90166,317.10554,39,20.0,O=C(Nc1ccnn1-c1ccc(F)cc1)NC1CC(C(=O)O)C1,4 +neg,test,2698,NEG-C017916,O=C(Nc1cn[nH]c1-c1ccccc1)c1ccc2[nH]ccc2c1,[M-H]-,200478,200480,301.10949,18,45.0,O=C(Nc1c(-c2ccccc2)[nH]nc1)c1cc2c(cc1)[nH]cc2,4 +neg,test,2699,NEG-C017925,O=C(Nc1cnc(-c2ccncc2F)c(-c2cccnc2)n1)C1CC1,[M-H]-,200183,200185,334.11096,27,45.0,O=C(Nc1cnc(-c2c(F)cncc2)c(-c2cnccc2)n1)C1CC1,4 +neg,test,2700,NEG-C017928,O=C(Nc1cnc(N2CCCC2)nc1)c1cc(F)cc(F)c1,[M-H]-,512775,512777,303.10629,19,45.0,O=C(Nc1cnc(N2CCCC2)nc1)c1cc(F)cc(F)c1,7 +neg,test,2701,NEG-C017936,O=C(Nc1cnc2ccccc2c1)NC1CCCC1,[M-H]-,458233,458235,254.12989,9,15.0,O=C(Nc1cc2ccccc2nc1)NC1CCCC1,4 +neg,test,2702,NEG-C017944,O=C(Nc1cnn(-c2ncncc2N2CCCCC2)c1)C1CC1,[M-H]-,463317,463319,311.16258,3,20.0,O=C(Nc1cnn(-c2ncncc2N2CCCCC2)c1)C1CC1,2 +neg,test,2703,NEG-C017955,O=C(Nc1cnn(Cc2ccccc2)c1)C1CCOc2ccccc21,[M-H]-,279946,279948,332.14045,5,60.0,O=C(Nc1cn(Cc2ccccc2)nc1)C1CCOc2ccccc21,7 +neg,test,2704,NEG-C017960,O=C(Nc1n[nH]c2cc(Br)ccc12)c1cc(-c2cccnc2)n[nH]1,[M-H]-,116205,116207,381.01049,9,60.0,O=C(Nc1n[nH]c2c1ccc(Br)c2)c1cc(-c2cnccc2)n[nH]1,4 +neg,test,2705,NEG-C017961,O=C(Nc1n[nH]c2ccc(F)cc12)C1CCOc2ccc(Cl)cc21,[M-H]-,157240,157242,344.06076,83,20.0,O=C(Nc1n[nH]c2c1cc(F)cc2)C1CCOc2c1cc(Cl)cc2,4 +neg,test,2706,NEG-C017965,O=C(Nc1nc(-c2ccc(Cl)cc2)cs1)c1cncc(Br)c1,[M-H]-,115521,115523,391.92655,9,60.0,O=C(Nc1nc(-c2ccc(Cl)cc2)cs1)c1cncc(Br)c1,3 +neg,test,2707,NEG-C017982,O=C(Nc1nc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)cs1)C1CC1,[M-H]-,534443,534445,387.12965,42,60.0,O=C(Nc1nc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)cs1)C1CC1,4 +neg,test,2708,NEG-C017992,O=C(Nc1nc2c(s1)CCCC2)c1nccc(C(F)(F)F)n1,[M-H]-,36807,36809,327.05329,9,20.0,O=C(Nc1nc2c(s1)CCCC2)c1nccc(C(F)(F)F)n1,4 +neg,test,2709,NEG-C017993,O=C(Nc1nc2c(s1)CN(Cc1ccccc1)CC2)C1CCCCC1,[M-H]-,295295,295297,354.16456,3,45.0,O=C(Nc1nc2c(s1)CN(Cc1ccccc1)CC2)C1CCCCC1,2 +neg,test,2710,NEG-C017996,O=C(Nc1nc2c(s1)COCC2)c1ccccc1Br,[M-H]-,36342,36344,336.96519,6,20.0,O=C(Nc1nc2c(s1)COCC2)c1ccccc1Br,4 +neg,test,2711,NEG-C018005,O=C(Nc1nc2ccccc2s1)c1ccc2ccccc2c1,[M-H]-,198459,198461,303.05976,6,60.0,O=C(Nc1nc2ccccc2s1)c1ccc2ccccc2c1,3 +neg,test,2712,NEG-C018006,O=C(Nc1nc2ccccc2s1)c1cccc2c1CNCC2,[M-H]-,162480,162482,308.08631,4,60.0,O=C(Nc1nc2ccccc2s1)c1cccc2c1CNCC2,4 +neg,test,2713,NEG-C018007,O=C(Nc1nc2ccccc2s1)c1ccccc1C(F)(F)F,[M-H]-,460555,460557,321.03149,33,45.0,O=C(Nc1nc2ccccc2s1)c1ccccc1C(F)(F)F,7 +neg,test,2714,NEG-C018009,O=C(Nc1ncc(-c2cc(C(F)F)nn2-c2c(Cl)cccc2Cl)s1)C1CC1,[M-H]-,156335,156337,427.00042,9,30.0,O=C(Nc1ncc(-c2cc(C(F)F)nn2-c2c(Cl)cccc2Cl)s1)C1CC1,4 +neg,test,2715,NEG-C018020,O=C(Nc1nccs1)c1ccc(-c2ccc(Cl)cc2Cl)o1,[M-H]-,80178,80180,336.96108,21,20.0,O=C(Nc1nccs1)c1ccc(-c2c(Cl)cc(Cl)cc2)o1,4 +neg,test,2716,NEG-C018021,O=C(Nc1nccs1)c1ccc(C(=O)c2ccccc2)cc1,[M-H]-,156875,156877,307.05467,42,20.0,O=C(Nc1nccs1)c1ccc(C(=O)c2ccccc2)cc1,7 +neg,test,2717,NEG-C018026,O=C(Nc1nnc(-c2ccccc2)o1)c1ccc2ccccc2c1,[M-H]-,238978,238980,314.0935,11,30.0,O=C(Nc1nnc(-c2ccccc2)o1)c1ccc2ccccc2c1,4 +neg,test,2718,NEG-C018028,O=C(Nc1nnc(-c2cccnc2)s1)c1ccc(Cl)cc1,[M-H]-,80614,80616,315.01128,20,20.0,O=C(Nc1nnc(-c2cccnc2)s1)c1ccc(Cl)cc1,7 +neg,test,2719,NEG-C018031,O=C(Nc1nnc(C2CCOC2)s1)c1cccnc1,[M-H]-,24584,24586,275.06082,9,45.0,O=C(Nc1nnc(C2CCOC2)s1)c1cnccc1,7 +neg,test,2720,NEG-C018037,O=C(Nc1nnc(Cc2cccs2)o1)c1ccc(F)cc1,[M-H]-,453222,453224,302.0405,46,20.0,O=C(Nc1nnc(Cc2cccs2)o1)c1ccc(F)cc1,7 +neg,test,2721,NEG-C018065,O=C(O)/C=C/c1c[nH]c2ccccc12,[M-H]-,448872,448874,186.05605,3,60.0,O=C(O)/C=C/c1c[nH]c2ccccc12,9 +neg,test,2722,NEG-C018080,O=C(O)/C=C\c1cc2ccoc2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,[M-H]-,468263,468265,365.08781,26,30.0,O=C(O)/C=C\c1cc2ccoc2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,4 +neg,test,2723,NEG-C018089,O=C(O)C(CNC(=O)N1CCC(C(F)(F)F)CC1)c1ccccc1,[M-H]-,137271,137273,343.1275,8,60.0,O=C(O)C(CNC(=O)N1CCC(C(F)(F)F)CC1)c1ccccc1,7 +neg,test,2724,NEG-C018093,O=C(O)C(Cc1c[nH]c2ccccc12)NCc1ccccc1F,[M-H]-,472377,472379,311.12013,20,60.0,O=C(O)C(Cc1c[nH]c2ccccc12)NCc1ccccc1F,4 +neg,test,2725,NEG-C018099,O=C(O)C(Cc1ccccc1)NS(=O)(=O)c1ccc(Oc2ccccc2Cl)cc1,[M-H]-,304973,304975,430.05214,39,60.0,O=C(O)C(Cc1ccccc1)NS(=O)(=O)c1ccc(Oc2ccccc2Cl)cc1,7 +neg,test,2726,NEG-C018104,O=C(O)C(Cl)Cl,[M-H]-,404824,404826,126.93591,5,20.0,O=C(O)C(Cl)Cl,2 +neg,test,2727,NEG-C018112,O=C(O)C(NS(=O)(=O)c1cccs1)c1ccccc1,[M-H]-,23334,23336,296.00567,10,60.0,O=C(O)C(NS(=O)(=O)c1cccs1)c1ccccc1,4 +neg,test,2728,NEG-C018115,O=C(O)C(O)C1CCCCC1,[M-H]-,436168,436170,157.08702,5,60.0,O=C(O)C(O)C1CCCCC1,7 +neg,test,2729,NEG-C018120,O=C(O)C(O)Cc1c[nH]c2ccccc12,[M-H]-,12238,12240,204.06662,15,20.0,O=C(O)C(O)Cc1c[nH]c2ccccc12,3 +neg,test,2730,NEG-C018123,O=C(O)C(O)Cc1cccc2ccccc12,[M-H]-,39032,39034,215.07137,19,30.0,O=C(O)C(O)Cc1cccc2ccccc12,7 +neg,test,2731,NEG-C018128,O=C(O)C(O)c1ccc(O)c2ccsc12,[M-H]-,8708,8710,223.00705,32,20.0,O=C(O)C(O)c1c2sccc2c(O)cc1,4 +neg,test,2732,NEG-C018133,O=C(O)C(O)c1ccccc1,[M-H]-,438579,438581,151.04007,6,20.0,O=C(O)C(O)c1ccccc1,3 +neg,test,2733,NEG-C018144,O=C(O)C1(C(=O)NC2CC2)CCC1,[M-H]-,442109,442111,182.08227,20,20.0,O=C(O)C1(C(=O)NC2CC2)CCC1,4 +neg,test,2734,NEG-C018157,O=C(O)C1(NC(CO)Cc2ccccc2)CCCC1,[M-H]-,109378,109380,262.14487,7,20.0,O=C(O)C1(NC(CO)Cc2ccccc2)CCCC1,7 +neg,test,2735,NEG-C018167,O=C(O)C1(O)CCc2ccccc2C1,[M-H]-,504283,504285,191.07137,14,60.0,O=C(O)C1(O)CCc2ccccc2C1,7 +neg,test,2736,NEG-C018171,O=C(O)C1(Oc2ccccc2F)CC1,[M-H]-,9127,9129,195.0463,20,20.0,O=C(O)C1(Oc2ccccc2F)CC1,4 +neg,test,2737,NEG-C018180,O=C(O)C1(c2cccc(C(F)(F)F)c2)CC1,[M-H]-,20728,20730,229.04819,20,20.0,O=C(O)C1(c2cc(C(F)(F)F)ccc2)CC1,3 +neg,test,2738,NEG-C018182,O=C(O)C1(c2cccc(Cl)c2)CCOCC1,[M-H]-,25160,25162,239.04805,15,15.0,O=C(O)C1(c2cc(Cl)ccc2)CCOCC1,3 +neg,test,2739,NEG-C018188,O=C(O)C1(n2nccn2)CC1,[M-H]-,430126,430128,152.04655,4,20.0,O=C(O)C1(n2nccn2)CC1,3 +neg,test,2740,NEG-C018197,O=C(O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2C(CO)=CC[C@H]12,[M-H]-,149891,149893,373.11402,50,20.0,O=C(O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2C(CO)=CC[C@H]12,9 +neg,test,2741,NEG-C018200,O=C(O)C1=C[C@@H](O)[C@@H](O)[C@H](O)C1,[M-H]-,431232,431234,173.04555,23,20.0,O=C(O)C1=C[C@@H](O)[C@@H](O)[C@H](O)C1,4 +neg,test,2742,NEG-C018203,O=C(O)C1=C[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)C1,[M-H]-,306012,306014,477.06747,55,60.0,O=C(O)C1=C[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)C1,4 +neg,test,2743,NEG-C018210,O=C(O)C1=NNC(=O)C1c1ccccc1,[M-H]-,8354,8356,203.04622,17,20.0,O=C(O)C1=NNC(=O)C1c1ccccc1,4 +neg,test,2744,NEG-C018212,O=C(O)C1C(O)CCN1C(=O)OCc1ccccc1,[M-H]-,44720,44722,264.08775,4,60.0,O=C(O)C1C(O)CCN1C(=O)OCc1ccccc1,7 +neg,test,2745,NEG-C018215,O=C(O)C1C2CC1(c1cccc(F)c1)CO2,[M-H]-,22576,22578,221.06195,19,20.0,O=C(O)C1C2CC1(c1cc(F)ccc1)CO2,7 +neg,test,2746,NEG-C018218,O=C(O)C1C2CCC(C2)N1C(=O)NC1CCCCC1,[M-H]-,511401,511403,265.15577,30,20.0,O=C(O)C1C2CCC(C2)N1C(=O)NC1CCCCC1,4 +neg,test,2747,NEG-C018228,O=C(O)C1CC(=O)N(Cc2cccc(F)c2)C1,[M-H]-,23822,23824,236.07285,8,60.0,O=C(O)C1CC(=O)N(Cc2cc(F)ccc2)C1,6 +neg,test,2748,NEG-C018235,O=C(O)C1CC(=O)N(c2cc(F)cc(F)c2)C1,[M-H]-,20614,20616,240.04777,18,30.0,O=C(O)C1CC(=O)N(c2cc(F)cc(F)c2)C1,7 +neg,test,2749,NEG-C018240,O=C(O)C1CC(=O)N(c2ccc(F)cc2F)C1,[M-H]-,20650,20652,240.04777,11,20.0,O=C(O)C1CC(=O)N(c2c(F)cc(F)cc2)C1,7 +neg,test,2750,NEG-C018243,O=C(O)C1CC(=O)N(c2cccc(Cl)c2)C1,[M-H]-,10269,10271,238.02765,20,20.0,O=C(O)C1CC(=O)N(c2cc(Cl)ccc2)C1,7 +neg,test,2751,NEG-C018266,O=C(O)C1CC1C(=O)Nc1ccc2ncccc2c1,[M-H]-,453497,453499,255.07752,37,20.0,O=C(O)C1CC1C(=O)Nc1cc2c(cc1)nccc2,7 +neg,test,2752,NEG-C018281,O=C(O)C1CCC(NC(=O)C2CCCC2)CC1,[M-H]-,52425,52427,238.14487,10,60.0,O=C(O)C1CCC(NC(=O)C2CCCC2)CC1,7 +neg,test,2753,NEG-C018289,O=C(O)C1CCCCC1C(=O)Nc1ccccc1-c1ccccc1,[M-H]-,285684,285686,322.14487,16,20.0,O=C(O)C1CCCCC1C(=O)Nc1ccccc1-c1ccccc1,7 +neg,test,2754,NEG-C018291,O=C(O)C1CCCCC1C(=O)Nc1cnc2ccccc2c1,[M-H]-,171482,171484,297.12447,14,30.0,O=C(O)C1CCCCC1C(=O)Nc1cc2ccccc2nc1,7 +neg,test,2755,NEG-C018313,O=C(O)C1CCCN(C(=O)NC2CCCC2)C1,[M-H]-,506319,506321,239.14012,6,60.0,O=C(O)C1CCCN(C(=O)NC2CCCC2)C1,7 +neg,test,2756,NEG-C018329,O=C(O)C1CCCN(S(=O)(=O)N(Cc2ccccc2)C2CC2)C1,[M-H]-,463926,463928,337.12275,13,60.0,O=C(O)C1CCCN(S(=O)(=O)N(Cc2ccccc2)C2CC2)C1,7 +neg,test,2757,NEG-C018330,O=C(O)C1CCCN(S(=O)(=O)N2CCC(O)(C(F)(F)F)C2)C1,[M-H]-,17867,17869,345.07375,24,20.0,O=C(O)C1CCCN(S(=O)(=O)N2CCC(O)(C(F)(F)F)C2)C1,7 +neg,test,2758,NEG-C018347,O=C(O)C1CCCN1C(=O)c1ccncc1,[M-H]-,13230,13232,219.07752,23,20.0,O=C(O)C1CCCN1C(=O)c1ccncc1,4 +neg,test,2759,NEG-C018353,O=C(O)C1CCCN1c1ncc(C(F)(F)F)cc1Cl,[M-H]-,10206,10208,293.03101,36,60.0,O=C(O)C1CCCN1c1c(Cl)cc(C(F)(F)F)cn1,4 +neg,test,2760,NEG-C018357,O=C(O)C1CCCc2ncnn21,[M-H]-,434273,434275,166.0622,11,20.0,O=C(O)C1CCCc2ncnn21,4 +neg,test,2761,NEG-C018360,O=C(O)C1CCN(C(=O)C2CC2c2ccc3ccccc3c2)C1,[M-H]-,250600,250602,308.12922,13,20.0,O=C(O)C1CCN(C(=O)C2CC2c2cc3ccccc3cc2)C1,7 +neg,test,2762,NEG-C018362,O=C(O)C1CCN(C(=O)N2CCC(Cc3ccccc3)CC2)CC1,[M-H]-,268316,268318,329.18707,14,20.0,O=C(O)C1CCN(C(=O)N2CCC(Cc3ccccc3)CC2)CC1,4 +neg,test,2763,NEG-C018366,O=C(O)C1CCN(C(=O)c2ccc(C(F)(F)F)cn2)C1,[M-H]-,505278,505280,287.0649,64,20.0,O=C(O)C1CCN(C(=O)c2ncc(C(F)(F)F)cc2)C1,7 +neg,test,2764,NEG-C018371,O=C(O)C1CCN(C(=O)c2cccc(-n3ccc(C(F)(F)F)n3)c2)C1,[M-H]-,120532,120534,352.09145,7,20.0,O=C(O)C1CCN(C(=O)c2cc(-n3ccc(C(F)(F)F)n3)ccc2)C1,7 +neg,test,2765,NEG-C018376,O=C(O)C1CCN(Cc2cnnn2-c2ccccc2F)CC1,[M-H]-,95861,95863,303.12628,31,20.0,O=C(O)C1CCN(Cc2cnnn2-c2ccccc2F)CC1,9 +neg,test,2766,NEG-C018398,O=C(O)C1CCOC2(CCOCC2)C1,[M-H]-,5480,5482,199.09758,3,20.0,O=C(O)C1CCOC2(CCOCC2)C1,2 +neg,test,2767,NEG-C018406,O=C(O)C1CCc2cc(F)ccc2O1,[M-H]-,9131,9133,195.0463,20,30.0,O=C(O)C1CCc2c(ccc(F)c2)O1,7 +neg,test,2768,NEG-C018417,O=C(O)C1CN(C(=O)C2CCCCC2)C1,[M-H]-,18199,18201,210.11357,10,30.0,O=C(O)C1CN(C(=O)C2CCCCC2)C1,7 +neg,test,2769,NEG-C018448,O=C(O)C1Cc2ccccc2O1,[M-H]-,445880,445882,163.04007,13,20.0,O=C(O)C1Cc2ccccc2O1,4 +neg,test,2770,NEG-C018459,O=C(O)CC(Cc1ccccc1)C(=O)O,[M-H]-,13836,13838,207.06628,14,20.0,O=C(O)CC(Cc1ccccc1)C(=O)O,4 +neg,test,2771,NEG-C018467,O=C(O)CC(O)(CC(=O)O)C(=O)O,[M-H]-,430927,430929,191.01973,42,20.0,O=C(O)CC(O)(CC(=O)O)C(=O)O,86 +neg,test,2772,NEG-C018479,O=C(O)CC1=NN(c2cccc(Cl)c2)C(=O)C1,[M-H]-,20594,20596,251.02289,25,20.0,O=C(O)CC1=NN(c2cc(Cl)ccc2)C(=O)C1,4 +neg,test,2773,NEG-C018491,O=C(O)CC1CCC(c2ccc(-c3ccc(Nc4ccc(C(F)(F)F)nc4)cn3)cc2)CC1,[M-H]-,375344,375346,454.17479,36,60.0,O=C(O)CC1CCC(c2ccc(-c3ncc(Nc4cnc(C(F)(F)F)cc4)cc3)cc2)CC1,5 +neg,test,2774,NEG-C018500,O=C(O)CC1CCCN(C(=O)CCc2ccccc2C(F)(F)F)C1,[M-H]-,179100,179102,342.13225,9,60.0,O=C(O)CC1CCCN(C(=O)CCc2ccccc2C(F)(F)F)C1,7 +neg,test,2775,NEG-C018504,O=C(O)CC1CCCN1C(=O)CCn1cccn1,[M-H]-,30265,30267,250.11972,7,20.0,O=C(O)CC1CCCN1C(=O)CCn1cccn1,3 +neg,test,2776,NEG-C018511,O=C(O)CC1CCN(C(=O)C2CCC=CCC2)CC1,[M-H]-,113198,113200,264.16052,3,20.0,O=C(O)CC1CCN(C(=O)C2CCC=CCC2)CC1,2 +neg,test,2777,NEG-C018535,O=C(O)CC1Sc2ccccc2NC1=O,[M-H]-,9868,9870,222.02304,33,20.0,O=C(O)CC1Sc2ccccc2NC1=O,4 +neg,test,2778,NEG-C018539,O=C(O)CCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O,[M-H]-,457385,457387,303.09865,25,20.0,O=C(O)CCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O,4 +neg,test,2779,NEG-C018547,O=C(O)CCC(=O)Nc1ccc2c(cnn2C(=O)c2ccccc2)c1,[M-H]-,202145,202147,336.09898,30,30.0,O=C(O)CCC(=O)Nc1cc2c(cc1)n(C(=O)c1ccccc1)nc2,4 +neg,test,2780,NEG-C018562,O=C(O)CCC1CCC(=O)N1,[M-H]-,431461,431463,156.06662,16,30.0,O=C(O)CCC1CCC(=O)N1,4 +neg,test,2781,NEG-C018577,O=C(O)CCC1CCN(S(=O)(=O)N2CCOCC2)C1,[M-H]-,19084,19086,291.10202,43,60.0,O=C(O)CCC1CCN(S(=O)(=O)N2CCOCC2)C1,4 +neg,test,2782,NEG-C018590,O=C(O)CCCCCCCCCC(=O)O,[M-H]-,19176,19178,215.12888,12,30.0,O=C(O)CCCCCCCCCC(=O)O,5 +neg,test,2783,NEG-C018591,O=C(O)CCCCCCCCCCC(=O)O,[M-H]-,33816,33818,229.14453,16,20.0,O=C(O)CCCCCCCCCCC(=O)O,3 +neg,test,2784,NEG-C018594,O=C(O)CCCCCCCCCCCCCCC(=O)O,[M-H]-,155344,155346,285.20713,5,20.0,O=C(O)CCCCCCCCCCCCCCC(=O)O,2 +neg,test,2785,NEG-C018598,O=C(O)CCCCCCCCCCCO,[M-H]-,34128,34130,215.16527,3,20.0,O=C(O)CCCCCCCCCCCO,0 +neg,test,2786,NEG-C018602,O=C(O)CCCCCCC[C@H](O)[C@@H](O)CCCCCCO,[M-H]-,155405,155407,303.2177,11,60.0,O=C(O)CCCCCCC[C@H](O)[C@@H](O)CCCCCCO,3 +neg,test,2787,NEG-C018603,O=C(O)CCCCN(CCc1ccccc1OCc1ccc(CCc2ccccc2)cc1)Cc1ccc(C(=O)O)cc1,[M-H]-,415893,415895,564.27555,15,60.0,O=C(O)CCCCN(CCc1ccccc1OCc1ccc(CCc2ccccc2)cc1)Cc1ccc(C(=O)O)cc1,10 +neg,test,2788,NEG-C018618,O=C(O)CCCc1nc(-c2ccc(Cl)c(Cl)c2)c(-c2ccccc2)o1,[M-H]-,477808,477810,374.03562,6,20.0,O=C(O)CCCc1nc(-c2cc(Cl)c(Cl)cc2)c(-c2ccccc2)o1,4 +neg,test,2789,NEG-C018626,O=C(O)CCN(Cc1ccc(Cl)cc1)C(=O)N1CCOCC1,[M-H]-,514115,514117,325.09606,9,20.0,O=C(O)CCN(Cc1ccc(Cl)cc1)C(=O)N1CCOCC1,5 +neg,test,2790,NEG-C018629,O=C(O)CCN1C(=O)/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)SC1=S,[M-H]-,156969,156971,403.0064,3,20.0,O=C(O)CCN1C(=O)/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)SC1=S,2 +neg,test,2791,NEG-C018632,O=C(O)CCN1CCCS1(=O)=O,[M-H]-,428736,428738,192.0336,8,60.0,O=C(O)CCN1CCCS1(=O)=O,4 +neg,test,2792,NEG-C018637,O=C(O)CCNC(=O)N1CCN(C(=O)CCc2c[nH]c3ccccc23)CC1,[M-H]-,265653,265655,371.17248,21,20.0,O=C(O)CCNC(=O)N1CCN(C(=O)CCc2c[nH]c3ccccc23)CC1,4 +neg,test,2793,NEG-C018638,O=C(O)CCNC(=O)c1cc2c(s1)CCCCC2,[M-H]-,47704,47706,266.08564,12,30.0,O=C(O)CCNC(=O)c1cc2c(CCCCC2)s1,7 +neg,test,2794,NEG-C018645,O=C(O)CCNC(=O)c1ccccc1,[M-H]-,2112,2114,192.06662,9,20.0,O=C(O)CCNC(=O)c1ccccc1,9 +neg,test,2795,NEG-C018671,O=C(O)CCc1cccc(C(F)(F)F)c1,[M-H]-,9044,9046,217.04819,5,60.0,O=C(O)CCc1cc(C(F)(F)F)ccc1,7 +neg,test,2796,NEG-C018678,O=C(O)CCc1nc2c(=O)[nH]c(SCC(=O)Nc3cccc(Cl)c3)nc2[nH]c1=O,[M-H]-,521882,521884,434.03314,90,20.0,O=C(O)CCc1nc2c(nc(SCC(=O)Nc3cc(Cl)ccc3)[nH]c2=O)[nH]c1=O,7 +neg,test,2797,NEG-C018684,O=C(O)CCc1nc2ccccc2[nH]c1=O,[M-H]-,10600,10602,217.06187,21,20.0,O=C(O)CCc1nc2ccccc2[nH]c1=O,7 +neg,test,2798,NEG-C018692,O=C(O)CCn1cc(Cl)c(C(F)(F)F)n1,[M-H]-,432747,432749,240.99971,59,20.0,O=C(O)CCn1cc(Cl)c(C(F)(F)F)n1,7 +neg,test,2799,NEG-C018702,O=C(O)CCn1cnc2ccccc21,[M-H]-,293,295,189.06695,9,15.0,O=C(O)CCn1cnc2ccccc21,4 +neg,test,2800,NEG-C018708,O=C(O)CN(C(=O)c1ccnc2cc(Cl)ccc12)C1CC1,[M-H]-,456108,456110,303.05419,15,20.0,O=C(O)CN(C(=O)c1c2ccc(Cl)cc2ncc1)C1CC1,3 +neg,test,2801,NEG-C018716,O=C(O)CN(Cc1ccccn1)S(=O)(=O)c1cccc(Cl)c1,[M-H]-,58939,58941,339.02118,19,20.0,O=C(O)CN(Cc1ccccn1)S(=O)(=O)c1cc(Cl)ccc1,7 +neg,test,2802,NEG-C018731,O=C(O)CN1Cc2ccccc2C1=O,[M-H]-,9803,9805,190.05097,10,20.0,O=C(O)CN1Cc2ccccc2C1=O,4 +neg,test,2803,NEG-C018736,O=C(O)CNC(=O)C1C(=O)N(C2CCCCC2)C(=O)N(C2CCCCC2)C1=O,[M-H]-,270413,270415,392.18271,42,20.0,O=C(O)CNC(=O)C1C(=O)N(C2CCCCC2)C(=O)N(C2CCCCC2)C1=O,12 +neg,test,2804,NEG-C018743,O=C(O)CNC(=O)CN1CCC(c2nc3cc(Cl)ccc3o2)CC1,[M-H]-,133388,133390,350.09131,6,20.0,O=C(O)CNC(=O)CN1CCC(c2nc3c(ccc(Cl)c3)o2)CC1,7 +neg,test,2805,NEG-C018745,O=C(O)CNC(=O)Cc1ccc(NC(=O)C2CCCCO2)cc1,[M-H]-,143027,143029,319.12995,9,20.0,O=C(O)CNC(=O)Cc1ccc(NC(=O)C2CCCCO2)cc1,7 +neg,test,2806,NEG-C018752,O=C(O)CNC(=O)Nc1ccccc1F,[M-H]-,446170,446172,211.05244,8,15.0,O=C(O)CNC(=O)Nc1ccccc1F,4 +neg,test,2807,NEG-C018757,O=C(O)CNC(=O)c1c(F)cccc1F,[M-H]-,444558,444560,214.03212,26,20.0,O=C(O)CNC(=O)c1c(F)cccc1F,4 +neg,test,2808,NEG-C018768,O=C(O)CNC(=O)c1ccc2c(c1)CCC2,[M-H]-,25761,25763,218.08227,13,30.0,O=C(O)CNC(=O)c1cc2c(cc1)CCC2,7 +neg,test,2809,NEG-C018776,O=C(O)CNC(=O)c1ccccc1O,[M-H]-,446652,446654,194.04588,15,20.0,O=C(O)CNC(=O)c1ccccc1O,4 +neg,test,2810,NEG-C018779,O=C(O)CNC(=O)c1nc(Cl)c2ccccc2c1O,[M-H]-,35002,35004,279.01781,36,20.0,O=C(O)CNC(=O)c1c(O)c2ccccc2c(Cl)n1,7 +neg,test,2811,NEG-C018780,O=C(O)CNC(=O)c1ncc(-c2cccc(Cl)c2)cc1O,[M-H]-,453316,453318,305.03346,9,15.0,O=C(O)CNC(=O)c1c(O)cc(-c2cc(Cl)ccc2)cn1,12 +neg,test,2812,NEG-C018782,O=C(O)CNS(=O)(=O)C1CN(C(=O)c2ccccc2)C1,[M-H]-,26864,26866,297.05507,76,20.0,O=C(O)CNS(=O)(=O)C1CN(C(=O)c2ccccc2)C1,7 +neg,test,2813,NEG-C018783,O=C(O)CNS(=O)(=O)c1cc(Cl)ccc1F,[M-H]-,437820,437822,265.96956,6,60.0,O=C(O)CNS(=O)(=O)c1c(F)ccc(Cl)c1,4 +neg,test,2814,NEG-C018792,O=C(O)CNc1ccccc1Cl,[M-H]-,438236,438238,184.01708,6,20.0,O=C(O)CNc1ccccc1Cl,3 +neg,test,2815,NEG-C018798,O=C(O)COC1CCN(S(=O)(=O)c2cccnc2)CC1,[M-H]-,29630,29632,299.07072,18,30.0,O=C(O)COC1CCN(S(=O)(=O)c2cnccc2)CC1,7 +neg,test,2816,NEG-C018810,O=C(O)COc1ccc2c(=O)c3ccccc3oc2c1,[M-H]-,81686,81688,269.04555,14,20.0,O=C(O)COc1ccc2c(=O)c3ccccc3oc2c1,7 +neg,test,2817,NEG-C018817,O=C(O)COc1nn(Cc2ccccc2)c2ccccc12,[M-H]-,121065,121067,281.09317,16,15.0,O=C(O)COc1nn(Cc2ccccc2)c2ccccc12,19 +neg,test,2818,NEG-C018821,O=C(O)CSCC(=O)NC1CCSC1=O,[M-H]-,558283,558285,248.00567,7,60.0,O=C(O)CSCC(=O)NC1CCSC1=O,9 +neg,test,2819,NEG-C018826,O=C(O)CSc1nnc(-c2ccc(F)cc2)n1CC1CCCO1,[M-H]-,92981,92983,336.08236,7,60.0,O=C(O)CSc1nnc(-c2ccc(F)cc2)n1CC1CCCO1,7 +neg,test,2820,NEG-C018830,O=C(O)CSc1nnc2n(-c3ccccc3)c3ccccc3n12,[M-H]-,117638,117640,323.06082,9,15.0,O=C(O)CSc1nnc2n(-c3ccccc3)c3ccccc3n12,7 +neg,test,2821,NEG-C018839,O=C(O)C[C@H](C(=O)O)[C@H]1c2c(cc(O)c(O)c2O)C(=O)O[C@@H]1C(=O)O,[M-H]-,453542,453544,355.03069,98,20.0,O=C(O)C[C@H](C(=O)O)[C@H]1c2c(cc(O)c(O)c2O)C(=O)O[C@@H]1C(=O)O,7 +neg,test,2822,NEG-C018850,O=C(O)C[C@](O)(Cc1ccc(O)cc1)C(=O)O,[M-H]-,13870,13872,239.05611,13,20.0,O=C(O)C[C@](O)(Cc1ccc(O)cc1)C(=O)O,4 +neg,test,2823,NEG-C018851,O=C(O)Cc1[nH]nc2ccccc12,[M-H]-,445208,445210,175.0513,18,20.0,O=C(O)Cc1c2ccccc2n[nH]1,4 +neg,test,2824,NEG-C018858,O=C(O)Cc1c[nH]c2cnccc12,[M-H]-,445216,445218,175.0513,12,20.0,O=C(O)Cc1c[nH]c2cnccc12,4 +neg,test,2825,NEG-C018869,O=C(O)Cc1ccc(CCNS(=O)(=O)c2ccsc2)cc1,[M-H]-,64967,64969,324.03697,94,20.0,O=C(O)Cc1ccc(CCNS(=O)(=O)c2cscc2)cc1,4 +neg,test,2826,NEG-C018870,O=C(O)Cc1ccc(Cc2cc(-c3cccc(Cl)c3)nc(C(F)(F)F)c2)cc1,[M-H]-,302701,302703,404.06707,34,20.0,O=C(O)Cc1ccc(Cc2cc(-c3cc(Cl)ccc3)nc(C(F)(F)F)c2)cc1,4 +neg,test,2827,NEG-C018874,O=C(O)Cc1ccc(OC(F)(F)F)cc1,[M-H]-,444606,444608,219.02745,8,20.0,O=C(O)Cc1ccc(OC(F)(F)F)cc1,4 +neg,test,2828,NEG-C018878,O=C(O)Cc1ccc2nc[nH]c2c1,[M-H]-,445232,445234,175.0513,40,20.0,O=C(O)Cc1cc2c(cc1)nc[nH]2,4 +neg,test,2829,NEG-C018894,O=C(O)Cc1coc(C(F)F)n1,[M-H]-,429581,429583,176.01647,19,20.0,O=C(O)Cc1coc(C(F)F)n1,4 +neg,test,2830,NEG-C018896,O=C(O)Cc1csc(-c2ccc(F)c(F)c2)n1,[M-H]-,19591,19593,254.00928,12,15.0,O=C(O)Cc1csc(-c2cc(F)c(F)cc2)n1,4 +neg,test,2831,NEG-C018910,O=C(O)Cn1c2c(c3cc(F)ccc31)CN(C(=O)c1cccc3ccccc13)CC2,[M-H]-,493475,493477,401.1307,25,30.0,O=C(O)Cn1c2c(CN(C(=O)c3cccc4ccccc34)CC2)c2c1ccc(F)c2,7 +neg,test,2832,NEG-C018922,O=C(O)Cn1cc(NC(=O)C2CCCCO2)cn1,[M-H]-,16517,16519,252.09898,4,60.0,O=C(O)Cn1cc(NC(=O)C2CCCCO2)cn1,7 +neg,test,2833,NEG-C018923,O=C(O)Cn1ccc(-c2ccccc2)n1,[M-H]-,503575,503577,201.06695,21,20.0,O=C(O)Cn1ccc(-c2ccccc2)n1,4 +neg,test,2834,NEG-C018938,O=C(O)Cn1ccnn1,[M-H]-,424660,424662,126.0309,4,20.0,O=C(O)Cn1ccnn1,2 +neg,test,2835,NEG-C018941,O=C(O)Cn1cnc2ccc(F)cc2c1=O,[M-H]-,7098,7100,221.03679,22,60.0,O=C(O)Cn1cnc2c(cc(F)cc2)c1=O,7 +neg,test,2836,NEG-C018944,O=C(O)Cn1cncc1-c1ccccc1,[M-H]-,503515,503517,201.06695,35,20.0,O=C(O)Cn1cncc1-c1ccccc1,7 +neg,test,2837,NEG-C018955,O=C(O)Cn1nnc(-c2cc(N3CCC(Oc4cc(F)ccc4Br)CC3)no2)n1,[M-H]-,163124,163126,465.03277,14,15.0,O=C(O)Cn1nnc(-c2cc(N3CCC(Oc4c(Br)ccc(F)c4)CC3)no2)n1,4 +neg,test,2838,NEG-C018975,O=C(O)[C@@H]1CCCN(C(=O)c2cnn(Cc3ccccc3)c2)C1,[M-H]-,175418,175420,312.13537,27,30.0,O=C(O)[C@@H]1CCCN(C(=O)c2cn(Cc3ccccc3)nc2)C1,4 +neg,test,2839,NEG-C018976,O=C(O)[C@@H]1CCCN1C(=O)Cc1ccc2c(c1)OCCO2,[M-H]-,97905,97907,290.1034,11,20.0,O=C(O)[C@@H]1CCCN1C(=O)Cc1cc2c(cc1)OCCO2,4 +neg,test,2840,NEG-C018978,O=C(O)[C@@H]1CC[C@@H]2CN1C(=O)N2OCc1ccccc1,[M-H]-,66687,66689,275.10373,14,30.0,O=C(O)[C@@H]1CC[C@@H]2CN1C(=O)N2OCc1ccccc1,4 +neg,test,2841,NEG-C018979,O=C(O)[C@@H]1CC[C@H](Cn2ccnc2)O1,[M-H]-,441244,441246,195.07752,22,20.0,O=C(O)[C@@H]1CC[C@H](Cn2ccnc2)O1,4 +neg,test,2842,NEG-C018990,O=C(O)[C@@H]1C[C@H]1C(=O)c1ccc(Cl)c(Cl)c1,[M-H]-,19806,19808,256.97777,37,20.0,O=C(O)[C@@H]1C[C@H]1C(=O)c1ccc(Cl)c(Cl)c1,7 +neg,test,2843,NEG-C018991,O=C(O)[C@@H]1C[C@H]1c1ccc(Cl)cc1,[M-H]-,8950,8952,195.02183,4,20.0,O=C(O)[C@@H]1C[C@H]1c1ccc(Cl)cc1,1 +neg,test,2844,NEG-C019017,O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,[M-H]-,428968,428970,195.05103,70,20.0,O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,38 +neg,test,2845,NEG-C019022,O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F,[M-H]-,279505,279507,398.14341,8,20.0,O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3c2cc(F)cn3)ncc1F,7 +neg,test,2846,NEG-C019025,O=C(O)[C@H]1CCCCN1C(=O)c1sc2ncccc2c1Cl,[M-H]-,58869,58871,323.02627,16,20.0,O=C(O)[C@H]1CCCCN1C(=O)c1c(Cl)c2c(nccc2)s1,7 +neg,test,2847,NEG-C019029,O=C(O)[C@H]1CCCN1S(=O)(=O)c1c(F)cccc1F,[M-H]-,11351,11353,290.03041,29,20.0,O=C(O)[C@H]1CCCN1S(=O)(=O)c1c(F)cccc1F,4 +neg,test,2848,NEG-C019031,O=C(O)[C@H]1CCO[C@@H]1c1cncc(-c2cccc(Cn3cccn3)c2)c1,[M-H]-,280208,280210,348.13537,6,20.0,O=C(O)[C@H]1CCO[C@@H]1c1cncc(-c2cccc(Cn3cccn3)c2)c1,7 +neg,test,2849,NEG-C019041,O=C(O)[C@H]1C[C@@H]1C(=O)c1ccc(Cl)c(Cl)c1,[M-H]-,19801,19803,256.97777,23,20.0,O=C(O)[C@H]1C[C@@H]1C(=O)c1cc(Cl)c(Cl)cc1,4 +neg,test,2850,NEG-C019047,O=C(O)[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@@H]1O,[M-H]-,305991,305993,461.07255,15,20.0,O=C(O)[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@@H]1O,7 +neg,test,2851,NEG-C019048,O=C(O)[C@H]1O[C@@H](Oc2c(-c3ccccc3)cc(O)c(-c3ccccc3)c2O)[C@H](O)[C@@H](O)[C@@H]1O,[M-H]-,364219,364221,453.11911,128,20.0,O=C(O)[C@H]1O[C@@H](Oc2c(O)c(-c3ccccc3)c(O)cc2-c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O,7 +neg,test,2852,NEG-C019049,O=C(O)[C@H]1O[C@@H](Oc2c(O)cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc23)[C@H](O)[C@@H](O)[C@@H]1O,[M-H]-,306034,306036,493.06238,150,30.0,O=C(O)[C@H]1O[C@@H](Oc2c(O)cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc23)[C@H](O)[C@@H](O)[C@@H]1O,7 +neg,test,2853,NEG-C019061,O=C(O)c1[nH]ncc1C(F)(F)F,[M-H]-,427167,427169,179.00739,11,15.0,O=C(O)c1c(C(F)(F)F)cn[nH]1,4 +neg,test,2854,NEG-C019065,O=C(O)c1c(Br)cc(Br)c(O)c1Br,[M-H]-,432218,432220,370.75595,3,20.0,O=C(O)c1c(Br)c(O)c(Br)cc1Br,0 +neg,test,2855,NEG-C019070,O=C(O)c1c(C(F)F)nc2n1CCCC2,[M-H]-,439386,439388,215.06376,17,20.0,O=C(O)c1c(C(F)F)nc2CCCCn21,7 +neg,test,2856,NEG-C019076,O=C(O)c1c(F)cccc1C(F)(F)F,[M-H]-,436704,436706,207.00747,13,60.0,O=C(O)c1c(C(F)(F)F)cccc1F,4 +neg,test,2857,NEG-C019088,O=C(O)c1c[nH]c2c([N+](=O)[O-])cccc2c1=O,[M-H]-,6569,6571,233.0204,22,20.0,O=C(O)c1c[nH]c2c(cccc2[N+](=O)[O-])c1=O,4 +neg,test,2858,NEG-C019093,O=C(O)c1c[nH]c2cc(Cl)ccc12,[M-H]-,559442,559444,194.00143,9,20.0,O=C(O)c1c[nH]c2c1ccc(Cl)c2,3 +neg,test,2859,NEG-C019099,O=C(O)c1c[nH]c2ccccc12,[M-H]-,444821,444823,160.0404,5,60.0,O=C(O)c1c[nH]c2ccccc12,4 +neg,test,2860,NEG-C019105,O=C(O)c1c[nH]cc1-c1cnn(-c2ccccc2)c1,[M-H]-,56613,56615,252.07785,10,20.0,O=C(O)c1c[nH]cc1-c1cn(-c2ccccc2)nc1,7 +neg,test,2861,NEG-C019114,O=C(O)c1cc(-c2ccc(F)cc2F)ccc1O,[M-H]-,54277,54279,249.03688,20,60.0,O=C(O)c1c(O)ccc(-c2c(F)cc(F)cc2)c1,12 +neg,test,2862,NEG-C019152,O=C(O)c1cc(C(F)(F)F)ccc1N1CCOCC1,[M-H]-,449339,449341,274.06965,14,60.0,O=C(O)c1cc(C(F)(F)F)ccc1N1CCOCC1,7 +neg,test,2863,NEG-C019160,O=C(O)c1cc(C2CCCCC2)[nH]n1,[M-H]-,502896,502898,193.09825,20,20.0,O=C(O)c1n[nH]c(C2CCCCC2)c1,7 +neg,test,2864,NEG-C019169,O=C(O)c1cc(Cl)ccc1OC(F)F,[M-H]-,502229,502231,220.98225,17,20.0,O=C(O)c1c(OC(F)F)ccc(Cl)c1,4 +neg,test,2865,NEG-C019176,O=C(O)c1cc(F)c[nH]1,[M-H]-,427251,427253,128.01533,13,20.0,O=C(O)c1cc(F)c[nH]1,3 +neg,test,2866,NEG-C019177,O=C(O)c1cc(F)c[nH]c1=O,[M-H]-,429466,429468,156.01024,16,20.0,O=C(O)c1cc(F)c[nH]c1=O,7 +neg,test,2867,NEG-C019181,O=C(O)c1cc(F)cc(S(=O)(=O)N2CCOC3CC32)c1,[M-H]-,24006,24008,300.03475,8,30.0,O=C(O)c1cc(F)cc(S(=O)(=O)N2CCOC3CC32)c1,7 +neg,test,2868,NEG-C019182,O=C(O)c1cc(F)cc2[nH]cnc12,[M-H]-,436949,436951,179.02623,6,20.0,O=C(O)c1c2nc[nH]c2cc(F)c1,7 +neg,test,2869,NEG-C019194,O=C(O)c1cc(N2CCCC2=O)ccc1Cl,[M-H]-,10303,10305,238.02765,8,15.0,O=C(O)c1c(Cl)ccc(N2CCCC2=O)c1,3 +neg,test,2870,NEG-C019197,O=C(O)c1cc(N2CCNC2=O)ccc1Cl,[M-H]-,8859,8861,239.02289,6,20.0,O=C(O)c1c(Cl)ccc(N2CCNC2=O)c1,2 +neg,test,2871,NEG-C019199,O=C(O)c1cc(N=Nc2ccc(O)c(C(=O)O)c2)ccc1O,[M-H]-,55650,55652,301.04661,16,30.0,O=C(O)c1c(O)ccc(N=Nc2cc(C(=O)O)c(O)cc2)c1,15 +neg,test,2872,NEG-C019208,O=C(O)c1cc(O)c2c(=O)c3cc(O)ccc3oc2c1,[M-H]-,80342,80344,271.02481,14,20.0,O=C(O)c1cc(O)c2c(=O)c3c(ccc(O)c3)oc2c1,4 +neg,test,2873,NEG-C019222,O=C(O)c1cc(O)cc(OC(F)(F)F)c1,[M-H]-,436934,436936,221.00672,33,20.0,O=C(O)c1cc(O)cc(OC(F)(F)F)c1,7 +neg,test,2874,NEG-C019228,O=C(O)c1cc(S(=O)(=O)F)cs1,[M-H]-,427219,427221,208.9384,12,20.0,O=C(O)c1cc(S(=O)(=O)F)cs1,4 +neg,test,2875,NEG-C019238,O=C(O)c1cc(S(=O)(=O)NCC2(c3ccc(F)cc3)CC2)cs1,[M-H]-,87823,87825,354.02755,11,15.0,O=C(O)c1cc(S(=O)(=O)NCC2(c3ccc(F)cc3)CC2)cs1,4 +neg,test,2876,NEG-C019242,O=C(O)c1cc2c(C(F)(F)F)cc(=O)[nH]c2o1,[M-H]-,443717,443719,246.00197,16,60.0,O=C(O)c1cc2c([nH]c(=O)cc2C(F)(F)F)o1,7 +neg,test,2877,NEG-C019244,O=C(O)c1cc2c(Cl)ncnc2s1,[M-H]-,501356,501358,212.9531,8,60.0,O=C(O)c1cc2c(ncnc2Cl)s1,4 +neg,test,2878,NEG-C019253,O=C(O)c1cc2c(c3c1c([N+](=O)[O-])cc1ccc(O)cc13)OCO2,[M-H]-,155595,155597,326.03063,134,20.0,O=C(O)c1cc2c(c3c1c([N+](=O)[O-])cc1ccc(O)cc13)OCO2,4 +neg,test,2879,NEG-C019257,O=C(O)c1cc2cc(F)ccc2[nH]1,[M-H]-,444185,444187,178.03098,33,20.0,O=C(O)c1cc2c(ccc(F)c2)[nH]1,7 +neg,test,2880,NEG-C019262,O=C(O)c1cc2ccc(F)cc2[nH]1,[M-H]-,444158,444160,178.03098,7,30.0,O=C(O)c1cc2c(cc(F)cc2)[nH]1,7 +neg,test,2881,NEG-C019267,O=C(O)c1cc2ccccc2c(=O)[nH]1,[M-H]-,7331,7333,188.03532,37,20.0,O=C(O)c1cc2ccccc2c(=O)[nH]1,7 +neg,test,2882,NEG-C019271,O=C(O)c1cc2ccccc2s1,[M-H]-,444348,444350,177.00157,10,20.0,O=C(O)c1cc2ccccc2s1,9 +neg,test,2883,NEG-C019303,O=C(O)c1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1,[M-H]-,328340,328342,339.1139,5,20.0,O=C(O)c1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1,5 +neg,test,2884,NEG-C019307,O=C(O)c1ccc(-c2ncno2)cc1,[M-H]-,559478,559480,189.03057,7,30.0,O=C(O)c1ccc(-c2ncno2)cc1,7 +neg,test,2885,NEG-C019313,O=C(O)c1ccc(-n2cncn2)c(F)c1,[M-H]-,444112,444114,206.03713,34,60.0,O=C(O)c1cc(F)c(-n2cncn2)cc1,7 +neg,test,2886,NEG-C019315,O=C(O)c1ccc(-n2nc(-c3ccccc3O)nc2-c2ccccc2O)cc1,[M-H]-,302958,302960,372.09898,53,20.0,O=C(O)c1ccc(-n2nc(-c3ccccc3O)nc2-c2ccccc2O)cc1,25 +neg,test,2887,NEG-C019323,O=C(O)c1ccc(=O)n(-c2cccc(F)c2)c1,[M-H]-,34701,34703,232.04155,32,60.0,O=C(O)c1cn(-c2cc(F)ccc2)c(=O)cc1,7 +neg,test,2888,NEG-C019346,O=C(O)c1ccc(C(F)(F)F)o1,[M-H]-,429406,429408,178.99615,16,15.0,O=C(O)c1ccc(C(F)(F)F)o1,7 +neg,test,2889,NEG-C019358,O=C(O)c1ccc(CNS(=O)(=O)c2ccc3c(c2)OCCO3)cc1,[M-H]-,125321,125323,348.05473,44,60.0,O=C(O)c1ccc(CNS(=O)(=O)c2cc3c(cc2)OCCO3)cc1,7 +neg,test,2890,NEG-C019360,O=C(O)c1ccc(COCC(F)(F)F)s1,[M-H]-,437882,437884,238.99952,13,15.0,O=C(O)c1ccc(COCC(F)(F)F)s1,7 +neg,test,2891,NEG-C019369,O=C(O)c1ccc(Cl)cc1C(F)(F)F,[M-H]-,436657,436659,222.97792,8,20.0,O=C(O)c1c(C(F)(F)F)cc(Cl)cc1,7 +neg,test,2892,NEG-C019370,O=C(O)c1ccc(Cl)cc1O,[M-H]-,432393,432395,170.98545,15,20.0,O=C(O)c1c(O)cc(Cl)cc1,7 +neg,test,2893,NEG-C019383,O=C(O)c1ccc(F)cc1OC(F)F,[M-H]-,436900,436902,205.0118,12,20.0,O=C(O)c1c(OC(F)F)cc(F)cc1,7 +neg,test,2894,NEG-C019386,O=C(O)c1ccc(NC(=O)C2CC2)cc1,[M-H]-,12034,12036,204.06662,14,30.0,O=C(O)c1ccc(NC(=O)C2CC2)cc1,4 +neg,test,2895,NEG-C019405,O=C(O)c1ccc(O)cc1,[M-H]-,432992,432994,137.02442,14,20.0,O=C(O)c1ccc(O)cc1,4 +neg,test,2896,NEG-C019412,O=C(O)c1ccc(OCCN2CCOCC2)c(Cl)c1,[M-H]-,44991,44993,284.06951,7,20.0,O=C(O)c1cc(Cl)c(OCCN2CCOCC2)cc1,2 +neg,test,2897,NEG-C019417,O=C(O)c1ccc(S(=O)(=O)C(F)F)cc1,[M-H]-,437298,437300,234.98821,7,30.0,O=C(O)c1ccc(S(=O)(=O)C(F)F)cc1,4 +neg,test,2898,NEG-C019421,O=C(O)c1ccc(S(=O)(=O)N(Cc2ccc(OC(F)(F)F)cc2)c2ncc(C(F)(F)F)cc2Cl)cc1,[M-H]-,485288,485290,553.00651,11,20.0,O=C(O)c1ccc(S(=O)(=O)N(Cc2ccc(OC(F)(F)F)cc2)c2c(Cl)cc(C(F)(F)F)cn2)cc1,7 +neg,test,2899,NEG-C019433,O=C(O)c1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1,[M-H]-,55507,55509,344.02099,11,60.0,O=C(O)c1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1,7 +neg,test,2900,NEG-C019434,O=C(O)c1ccc2[nH][nH]c(=O)c2c1,[M-H]-,437650,437652,177.03057,12,20.0,O=C(O)c1cc2c(cc1)[nH][nH]c2=O,4 +neg,test,2901,NEG-C019436,O=C(O)c1ccc2[nH]c(=O)oc2c1,[M-H]-,437217,437219,178.01458,30,20.0,O=C(O)c1cc2c(cc1)[nH]c(=O)o2,7 +neg,test,2902,NEG-C019438,O=C(O)c1ccc2c(=O)ccoc2c1,[M-H]-,6581,6583,189.01933,14,20.0,O=C(O)c1cc2c(cc1)c(=O)cco2,4 +neg,test,2903,NEG-C019441,O=C(O)c1ccc2c(c1)C(=O)c1ccccc1C2=O,[M-H]-,115471,115473,251.03498,12,15.0,O=C(O)c1cc2c(cc1)C(=O)c1ccccc1C2=O,4 +neg,test,2904,NEG-C019447,O=C(O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12,[M-H]-,532263,532265,348.05453,9,20.0,O=C(O)c1cc2nc(Nc3cc(Cl)ccc3)c3ccncc3c2cc1,7 +neg,test,2905,NEG-C019455,O=C(O)c1ccc2cncn2c1,[M-H]-,437421,437423,161.03565,4,20.0,O=C(O)c1cn2cncc2cc1,4 +neg,test,2906,NEG-C019456,O=C(O)c1ccc2cnsc2c1,[M-H]-,437025,437027,177.99682,25,20.0,O=C(O)c1cc2c(cc1)cns2,4 +neg,test,2907,NEG-C019459,O=C(O)c1ccc2nc(C(F)(F)F)[nH]c2c1,[M-H]-,443879,443881,229.02304,3,45.0,O=C(O)c1cc2c(cc1)nc(C(F)(F)F)[nH]2,5 +neg,test,2908,NEG-C019466,O=C(O)c1ccc2ncccc2c1Cl,[M-H]-,6307,6309,206.00143,4,15.0,O=C(O)c1c(Cl)c2cccnc2cc1,3 +neg,test,2909,NEG-C019487,O=C(O)c1cccc(C(=O)NC2CC=CCC2)c1,[M-H]-,64795,64797,244.09792,47,20.0,O=C(O)c1cccc(C(=O)NC2CC=CCC2)c1,7 +neg,test,2910,NEG-C019496,O=C(O)c1cccc(CN2C(=O)/C(=C(\c3ccccc3)c3ccc(Cl)cc3)c3ccccc32)c1,[M-H]-,401589,401591,464.1059,9,20.0,O=C(O)c1cccc(CN2C(=O)/C(=C(\c3ccccc3)c3ccc(Cl)cc3)c3ccccc32)c1,3 +neg,test,2911,NEG-C019504,O=C(O)c1cccc(CNc2ncnc3c2CCC3)c1,[M-H]-,90441,90443,268.10915,9,60.0,O=C(O)c1cccc(CNc2ncnc3c2CCC3)c1,7 +neg,test,2912,NEG-C019547,O=C(O)c1cccc2nncn12,[M-H]-,432507,432509,162.0309,16,60.0,O=C(O)c1cccc2nncn12,7 +neg,test,2913,NEG-C019556,O=C(O)c1ccccc1C(=O)N1CCCC1,[M-H]-,25811,25813,218.08227,26,20.0,O=C(O)c1ccccc1C(=O)N1CCCC1,4 +neg,test,2914,NEG-C019557,O=C(O)c1ccccc1C(=O)Nc1ccc(-c2ccccc2)cc1,[M-H]-,274978,274980,316.09792,10,60.0,O=C(O)c1ccccc1C(=O)Nc1ccc(-c2ccccc2)cc1,4 +neg,test,2915,NEG-C019561,O=C(O)c1ccccc1C(=O)Nc1ccccn1,[M-H]-,451001,451003,241.06187,21,15.0,O=C(O)c1ccccc1C(=O)Nc1ccccn1,4 +neg,test,2916,NEG-C019564,O=C(O)c1ccccc1C(=O)O[C@@H]1C[C@@H]2C[C@H]1[C@H]1CCC[C@@H]21,[M-H]-,219862,219864,299.12888,56,20.0,O=C(O)c1ccccc1C(=O)O[C@@H]1C[C@@H]2C[C@H]1[C@H]1CCC[C@@H]21,12 +neg,test,2917,NEG-C019567,O=C(O)c1ccccc1C(F)(F)F,[M-H]-,502251,502253,189.01689,4,60.0,O=C(O)c1ccccc1C(F)(F)F,4 +neg,test,2918,NEG-C019569,O=C(O)c1ccccc1CO,[M-H]-,438573,438575,151.04007,5,30.0,O=C(O)c1ccccc1CO,3 +neg,test,2919,NEG-C019578,O=C(O)c1ccccc1Nc1ccccc1,[M-H]-,37388,37390,212.0717,5,20.0,O=C(O)c1ccccc1Nc1ccccc1,4 +neg,test,2920,NEG-C019594,O=C(O)c1cccnc1Nc1cccc(C(F)(F)F)c1,[M-H]-,453054,453056,281.05434,16,30.0,O=C(O)c1c(Nc2cccc(C(F)(F)F)c2)nccc1,12 +neg,test,2921,NEG-C019608,O=C(O)c1ccnc(NC2CCC2)c1,[M-H]-,2609,2611,191.0826,20,15.0,O=C(O)c1cc(NC2CCC2)ncc1,4 +neg,test,2922,NEG-C019611,O=C(O)c1ccnc(Oc2ccccc2F)c1,[M-H]-,34686,34688,232.04155,102,20.0,O=C(O)c1cc(Oc2ccccc2F)ncc1,7 +neg,test,2923,NEG-C019617,O=C(O)c1ccncc1-c1ccccc1,[M-H]-,35415,35417,198.05605,4,60.0,O=C(O)c1c(-c2ccccc2)cncc1,4 +neg,test,2924,NEG-C019620,O=C(O)c1ccnn1-c1ccccc1,[M-H]-,8005,8007,187.0513,8,15.0,O=C(O)c1ccnn1-c1ccccc1,4 +neg,test,2925,NEG-C019628,O=C(O)c1cn(C2CCN(c3cnccn3)C2)nn1,[M-H]-,447894,447896,259.0949,9,20.0,O=C(O)c1cn(C2CCN(c3nccnc3)C2)nn1,3 +neg,test,2926,NEG-C019629,O=C(O)c1cn(C2CCN(c3nc4ccccc4s3)C2)nn1,[M-H]-,59735,59737,314.07172,7,30.0,O=C(O)c1cn(C2CCN(c3nc4ccccc4s3)C2)nn1,3 +neg,test,2927,NEG-C019631,O=C(O)c1cn(CC(=O)N2CCCC2)nn1,[M-H]-,502445,502447,223.08366,4,20.0,O=C(O)c1cn(CC(=O)N2CCCC2)nn1,3 +neg,test,2928,NEG-C019636,O=C(O)c1cn2cc(Br)cc(C(F)(F)F)c2n1,[M-H]-,443678,443680,306.93355,10,60.0,O=C(O)c1cn2cc(Br)cc(C(F)(F)F)c2n1,8 +neg,test,2929,NEG-C019664,O=C(O)c1cnc2ccccc2c1C(F)(F)F,[M-H]-,504808,504810,240.02779,19,20.0,O=C(O)c1c(C(F)(F)F)c2ccccc2nc1,7 +neg,test,2930,NEG-C019666,O=C(O)c1cnc2ccnn2c1C(F)F,[M-H]-,436782,436784,212.02771,78,20.0,O=C(O)c1c(C(F)F)n2nccc2nc1,7 +neg,test,2931,NEG-C019669,O=C(O)c1cnc2nc[nH]c2c1,[M-H]-,432503,432505,162.0309,6,30.0,O=C(O)c1cnc2nc[nH]c2c1,7 +neg,test,2932,NEG-C019681,O=C(O)c1cncc(S(=O)(=O)N2CCC(Cc3ccccc3)C2)c1,[M-H]-,171738,171740,345.09145,7,30.0,O=C(O)c1cc(S(=O)(=O)N2CCC(Cc3ccccc3)C2)cnc1,7 +neg,test,2933,NEG-C019693,O=C(O)c1cnn(-c2ccccc2)c1C(F)F,[M-H]-,19854,19856,237.04811,20,60.0,O=C(O)c1c(C(F)F)n(-c2ccccc2)nc1,7 +neg,test,2934,NEG-C019695,O=C(O)c1cnn(-c2ccccc2)n1,[M-H]-,559703,559705,188.04655,8,20.0,O=C(O)c1nn(-c2ccccc2)nc1,4 +neg,test,2935,NEG-C019702,O=C(O)c1cnn(-c2ncccc2Cl)c1C(F)F,[M-H]-,503284,503286,272.00439,108,20.0,O=C(O)c1c(C(F)F)n(-c2c(Cl)cccn2)nc1,7 +neg,test,2936,NEG-C019704,O=C(O)c1cnn(C2CCCOC2)c1C(F)(F)F,[M-H]-,1279,1281,263.0649,40,15.0,O=C(O)c1c(C(F)(F)F)n(C2CCCOC2)nc1,4 +neg,test,2937,NEG-C019710,O=C(O)c1cnnn1-c1cccc(F)c1,[M-H]-,444115,444117,206.03713,13,20.0,O=C(O)c1cnnn1-c1cc(F)ccc1,4 +neg,test,2938,NEG-C019726,O=C(O)c1conc1C1CC1,[M-H]-,433341,433343,152.03532,6,20.0,O=C(O)c1conc1C1CC1,3 +neg,test,2939,NEG-C019735,O=C(O)c1csc(NC(=O)c2ccn(C3CCCC3)n2)c1,[M-H]-,64076,64078,304.07614,19,20.0,O=C(O)c1csc(NC(=O)c2nn(C3CCCC3)cc2)c1,4 +neg,test,2940,NEG-C019743,O=C(O)c1n[nH]c2ccc(Cl)cc12,[M-H]-,436748,436750,194.99668,44,20.0,O=C(O)c1n[nH]c2c1cc(Cl)cc2,4 +neg,test,2941,NEG-C019751,O=C(O)c1ncc2ccccc2c1O,[M-H]-,7319,7321,188.03532,4,30.0,O=C(O)c1c(O)c2ccccc2cn1,3 +neg,test,2942,NEG-C019757,O=C(O)c1ncnc2sccc12,[M-H]-,432327,432329,178.99207,5,60.0,O=C(O)c1c2ccsc2ncn1,3 +neg,test,2943,NEG-C019758,O=C(O)c1ncoc1-c1cccc(C(F)(F)F)c1,[M-H]-,19464,19466,256.0227,16,15.0,O=C(O)c1c(-c2cc(C(F)(F)F)ccc2)ocn1,4 +neg,test,2944,NEG-C019761,O=C(O)c1ncsc1C(F)(F)F,[M-H]-,427077,427079,195.96856,38,20.0,O=C(O)c1c(C(F)(F)F)scn1,4 +neg,test,2945,NEG-C019763,O=C(O)c1nn(-c2ccc(F)cc2)cc1O,[M-H]-,7091,7093,221.03679,9,30.0,O=C(O)c1nn(-c2ccc(F)cc2)cc1O,7 +neg,test,2946,NEG-C019772,O=C(O)c1nnn(-c2cc(F)cc(F)c2)c1-c1ccccn1,[M-H]-,80248,80250,301.05426,40,30.0,O=C(O)c1c(-c2ccccn2)n(-c2cc(F)cc(F)c2)nn1,9 +neg,test,2947,NEG-C019785,O=C(O)c1oc2ccccc2c1CO,[M-H]-,8650,8652,191.03498,14,20.0,O=C(O)c1c(CO)c2ccccc2o1,4 +neg,test,2948,NEG-C019788,O=C(O)c1occc1-c1ccc(F)cc1,[M-H]-,19696,19698,205.03065,62,20.0,O=C(O)c1c(-c2ccc(F)cc2)cco1,4 +neg,test,2949,NEG-C019793,O=C(O)c1ocnc1C1CC1,[M-H]-,433330,433332,152.03532,7,60.0,O=C(O)c1c(C2CC2)nco1,4 +neg,test,2950,NEG-C019799,O=C(O)c1sc2c(ccc3ccccc32)c1Br,[M-H]-,54011,54013,304.92774,4,20.0,O=C(O)c1sc2c(ccc3ccccc32)c1Br,2 +neg,test,2951,NEG-C019802,O=C(O)c1sccc1CN1CCN(S(=O)(=O)c2ccccc2)CC1,[M-H]-,517880,517882,365.06352,85,20.0,O=C(O)c1c(CN2CCN(S(=O)(=O)c3ccccc3)CC2)ccs1,4 +neg,test,2952,NEG-C019807,O=C(OC1C(c2c(O)cc(O)c(C(=O)c3ccc(O)cc3)c2O)OC(CO)C(O)C1O)c1cc(O)c(O)c(O)c1,[M-H]-,384398,384400,559.10933,87,20.0,O=C(OC1C(c2c(O)c(C(=O)c3ccc(O)cc3)c(O)cc2O)OC(CO)C(O)C1O)c1cc(O)c(O)c(O)c1,7 +neg,test,2953,NEG-C019817,O=C(OCC1OC(Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)C(OC(=O)c2cc(O)c(O)c(O)c2)C(O)C1O)c1cc(O)c(O)c(O)c1,[M-H]-,414833,414835,751.1152,12,20.0,O=C(OCC1OC(Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)C(OC(=O)c2cc(O)c(O)c(O)c2)C(O)C1O)c1cc(O)c(O)c(O)c1,4 +neg,test,2954,NEG-C019822,O=C(OC[C@@]1(O)CO[C@@H](O[C@H]2[C@H](Oc3ccc(O)cc3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H]1O)c1ccc(O)cc1,[M-H]-,549390,549392,523.14571,3,30.0,O=C(OC[C@@]1(O)CO[C@@H](O[C@H]2[C@H](Oc3ccc(O)cc3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H]1O)c1ccc(O)cc1,4 +neg,test,2955,NEG-C019823,O=C(OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1,[M-H]-,46315,46317,315.07216,111,20.0,O=C(OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1,4 +neg,test,2956,NEG-C019826,O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1O)c1cc(O)c(O)c(O)c1,[M-H]-,391232,391234,635.08899,12,45.0,O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1O)c1cc(O)c(O)c(O)c1,3 +neg,test,2957,NEG-C019831,O=C(OC[C@H]1O[C@@H](OC(=O)c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O)c1ccc(O)c(O)c1,[M-H]-,283794,283796,451.0882,6,20.0,O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O)c1cc(O)c(O)cc1,4 +neg,test,2958,NEG-C019833,O=C(OC[C@H]1O[C@@H](Oc2c(-c3cc(O)c(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@H]1O)c1cc(O)c(O)c(O)c1,[M-H]-,397854,397856,631.09407,15,20.0,O=C(OC[C@H]1O[C@@H](Oc2c(-c3cc(O)c(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@H]1O)c1cc(O)c(O)c(O)c1,3 +neg,test,2959,NEG-C019834,O=C(OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1,[M-H]-,397801,397803,599.10424,15,45.0,O=C(OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1,5 +neg,test,2960,NEG-C019841,O=C(OCc1cccc(O)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1(O)C(=O)C2C=CC1C1C=CC(=O)C(O)(C(=O)OCc3cccc(O)c3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C21,[M-H]-,419557,419559,875.22515,18,60.0,O=C(OCc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)ccc1)C1(O)C(=O)C2C=CC1C1C=CC(=O)C(O)(C(=O)OCc3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)ccc3)C21,7 +neg,test,2961,NEG-C019844,O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1,[M-H]-,329710,329712,457.07763,51,60.0,O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1,5 +neg,test,2962,NEG-C019852,O=C(O[C@@H]1O[C@H](CO)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1,[M-H]-,554951,554953,787.09995,38,20.0,O=C(O[C@@H]1O[C@H](CO)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1,4 +neg,test,2963,NEG-C019857,O=C(O[C@H]1[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@@]2(CO)O[C@@H]12)c1ccc(O)c(O)c1,[M-H]-,341624,341626,497.13007,28,45.0,O=C(O[C@H]1[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@@]2(CO)O[C@@H]12)c1cc(O)c(O)cc1,7 +neg,test,2964,NEG-C019876,O=C(c1[nH]ncc1Br)N1CCCC1Cc1cccc(F)c1,[M-H]-,89002,89004,350.03098,36,20.0,O=C(c1c(Br)cn[nH]1)N1CCCC1Cc1cc(F)ccc1,4 +neg,test,2965,NEG-C019887,O=C(c1c[nH]cc1Cc1ccccc1)N1CCC(OCCO)CC1,[M-H]-,263986,263988,327.17142,4,20.0,O=C(c1c[nH]cc1Cc1ccccc1)N1CCC(OCCO)CC1,3 +neg,test,2966,NEG-C019891,O=C(c1cc(-c2cccs2)[nH]n1)N1CC(Oc2cccnc2)C1,[M-H]-,516010,516012,325.07647,17,60.0,O=C(c1cc(-c2cccs2)[nH]n1)N1CC(Oc2cccnc2)C1,7 +neg,test,2967,NEG-C019893,O=C(c1cc(-c2ccoc2)n[nH]1)N1CC(C2CCOCC2)C1,[M-H]-,138266,138268,300.13537,5,20.0,O=C(c1cc(-c2cocc2)n[nH]1)N1CC(C2CCOCC2)C1,4 +neg,test,2968,NEG-C019897,O=C(c1cc(=O)[nH]c2ccc(Cl)cc12)N1CCN(S(=O)(=O)c2ccccc2)CC1,[M-H]-,277191,277193,430.06338,45,20.0,O=C(c1cc(=O)[nH]c2c1cc(Cl)cc2)N1CCN(S(=O)(=O)c2ccccc2)CC1,7 +neg,test,2969,NEG-C019900,O=C(c1cc(C(F)(F)F)c[nH]c1=O)N(Cc1ccccn1)C1CC1,[M-H]-,120425,120427,336.09654,101,45.0,O=C(c1cc(C(F)(F)F)c[nH]c1=O)N(Cc1ccccn1)C1CC1,7 +neg,test,2970,NEG-C019903,O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCn2nc(C(F)(F)F)nc2C1,[M-H]-,328262,328264,471.11981,22,30.0,O=C(c1c(F)ccc(Cc2n[nH]c(=O)c3ccccc23)c1)N1CCn2nc(C(F)(F)F)nc2C1,7 +neg,test,2971,NEG-C019924,O=C(c1cc2nc(-c3ccccc3)cc(=O)n2[nH]1)N1CCN(C(=O)C2CC2)CC1,[M-H]-,311656,311658,390.15716,18,60.0,O=C(c1cc2nc(-c3ccccc3)cc(=O)n2[nH]1)N1CCN(C(=O)C2CC2)CC1,5 +neg,test,2972,NEG-C019935,O=C(c1ccc(C(=O)O)c(C(=O)O)c1)c1ccc(C(=O)O)c(C(=O)O)c1,[M-H]-,155787,155789,357.02521,26,20.0,O=C(c1cc(C(=O)O)c(C(=O)O)cc1)c1cc(C(=O)O)c(C(=O)O)cc1,7 +neg,test,2973,NEG-C019942,O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1,[M-H]-,310533,310535,530.05578,6,20.0,O=C(c1c(Nc2c(F)cc(I)cc2)c(F)c(F)cc1)N1CC(O)([C@@H]2CCCCN2)C1,29 +neg,test,2974,NEG-C019949,O=C(c1ccc(O)c(O)c1)c1c(O)cc(O)cc1O,[M-H]-,36313,36315,261.04046,25,20.0,O=C(c1ccc(O)c(O)c1)c1c(O)cc(O)cc1O,4 +neg,test,2975,NEG-C019962,O=C(c1ccc2c(c1)OCO2)N1CCN(c2cc(-c3ccccc3)[nH]n2)CC1,[M-H]-,309083,309085,375.14627,4,60.0,O=C(c1ccc2c(c1)OCO2)N1CCN(c2cc(-c3ccccc3)[nH]n2)CC1,3 +neg,test,2976,NEG-C019967,O=C(c1ccc2n[nH]c(=O)n2c1)N1CCc2cc(F)ccc21,[M-H]-,82667,82669,297.07933,10,60.0,O=C(c1cn2c(=O)[nH]nc2cc1)N1CCc2c1ccc(F)c2,4 +neg,test,2977,NEG-C019968,O=C(c1ccc2n[nH]nc2c1)N1CCCC(n2cc(CO)nn2)C1,[M-H]-,97638,97640,326.1371,8,20.0,O=C(c1cc2n[nH]nc2cc1)N1CCCC(n2cc(CO)nn2)C1,7 +neg,test,2978,NEG-C019971,O=C(c1ccc2nc[nH]c2c1)N1CCc2c(nc3cc(-c4ccccc4Cl)[nH]n3c2=O)C1,[M-H]-,491498,491500,443.10287,35,20.0,O=C(c1ccc2nc[nH]c2c1)N1CCc2c(nc3cc(-c4ccccc4Cl)[nH]n3c2=O)C1,4 +neg,test,2979,NEG-C019989,O=C(c1ccccc1)c1ccc2n1CC[C@H]2C(=O)O,[M-H]-,86375,86377,254.08227,11,20.0,O=C(c1ccccc1)c1ccc2[C@H](C(=O)O)CCn12,0 +neg,test,2980,NEG-C020002,O=C(c1ccnc2nc[nH]c12)N1CCc2ccc(F)cc21,[M-H]-,82655,82657,281.08441,6,20.0,O=C(c1c2[nH]cnc2ncc1)N1CCc2c1cc(F)cc2,7 +neg,test,2981,NEG-C020005,O=C(c1ccnn1C1CCCC1)N1CCC(c2c[nH]c3ccccc23)CC1,[M-H]-,545913,545915,361.20339,6,60.0,O=C(c1ccnn1C1CCCC1)N1CCC(c2c[nH]c3ccccc23)CC1,3 +neg,test,2982,NEG-C020010,O=C(c1cn[nH]c1-c1cc2ccccc2o1)N1CCOC2(CCCOC2)C1,[M-H]-,482805,482807,366.14593,75,60.0,O=C(c1c(-c2cc3ccccc3o2)[nH]nc1)N1CCOC2(CCCOC2)C1,4 +neg,test,2983,NEG-C020011,O=C(c1cn[nH]n1)N1CCN(c2ccc(F)cc2)CC1,[M-H]-,507402,507404,274.11096,16,20.0,O=C(c1n[nH]nc1)N1CCN(c2ccc(F)cc2)CC1,7 +neg,test,2984,NEG-C020017,O=C(c1cncc(O)c1)N1CCCCC1c1noc(C2CC2)n1,[M-H]-,135666,135668,313.13061,25,60.0,O=C(c1cc(O)cnc1)N1CCCCC1c1noc(C2CC2)n1,7 +neg,test,2985,NEG-C020020,O=C(c1cncs1)N1CCC(Cc2cn(CCc3ccccc3)nn2)(C(=O)O)CC1,[M-H]-,316100,316102,424.14488,25,20.0,O=C(c1cncs1)N1CCC(Cc2cn(CCc3ccccc3)nn2)(C(=O)O)CC1,7 +neg,test,2986,NEG-C020023,O=C(c1csc(Nc2ccccc2)n1)N1CCN(c2ccccc2F)CC1,[M-H]-,279880,279882,381.11908,21,45.0,O=C(c1csc(Nc2ccccc2)n1)N1CCN(c2ccccc2F)CC1,6 +neg,test,2987,NEG-C020024,O=C(c1n[nH]c(=O)[nH]c1=O)N1CCCSCC1,[M-H]-,441491,441493,255.05574,17,20.0,O=C(c1n[nH]c(=O)[nH]c1=O)N1CCCSCC1,4 +neg,test,2988,NEG-C020031,O=C(c1ncccc1C(F)(F)F)N1CCC(Cc2ncc[nH]2)CC1,[M-H]-,130310,130312,337.12817,6,60.0,O=C(c1c(C(F)(F)F)cccn1)N1CCC(Cc2ncc[nH]2)CC1,4 +neg,test,2989,NEG-C020040,O=C1/C(=C/c2ccc(O)c(O)c2)Oc2ccccc21,[M-H]-,81402,81404,253.05063,6,45.0,O=C1/C(=C/c2cc(O)c(O)cc2)Oc2ccccc12,5 +neg,test,2990,NEG-C020043,O=C1C(=O)N(CC2CCCO2)C(c2ccc(O)cc2)C1=C(O)c1ccc(Cl)cc1,[M-H]-,544787,544789,412.09572,30,60.0,O=C1C(=O)N(CC2CCCO2)C(c2ccc(O)cc2)C1=C(O)c1ccc(Cl)cc1,7 +neg,test,2991,NEG-C020047,O=C1C(CCC(O)c2ccc(F)cc2)C(c2ccc(O)cc2)N1c1ccc(F)cc1,[M-H]-,362795,362797,408.14167,45,60.0,O=C1C(CCC(O)c2ccc(F)cc2)C(c2ccc(O)cc2)N1c1ccc(F)cc1,4 +neg,test,2992,NEG-C020051,O=C1C([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C(O)/C(=C(O)/C=C/c2ccc(O)cc2)C(=O)C1(O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,[M-H]-,394943,394945,611.16176,124,60.0,O=C1C([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C(O)/C(=C(O)/C=C/c2ccc(O)cc2)C(=O)C1(O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,10 +neg,test,2993,NEG-C020053,O=C1C(c2[nH]c3ccc(S(=O)(=O)O)cc3c2O)=Nc2ccc(S(=O)(=O)O)cc21,[M-H]-,116038,116040,420.98058,19,20.0,O=C1C(c2c(O)c3c(ccc(S(=O)(=O)O)c3)[nH]2)=Nc2c1cc(S(=O)(=O)O)cc2,4 +neg,test,2994,NEG-C020054,O=C1C(c2ccccc2)S/C(=N\S(=O)(=O)c2ccc(Cl)cc2)N1c1ccccc1,[M-H]-,302751,302753,441.01399,8,60.0,O=C1C(c2ccccc2)S/C(=N\S(=O)(=O)c2ccc(Cl)cc2)N1c1ccccc1,4 +neg,test,2995,NEG-C020056,O=C1C=C(NNC(=O)c2ccccc2Br)CCC1,[M-H]-,39094,39096,307.00876,60,20.0,O=C1C=C(NNC(=O)c2ccccc2Br)CCC1,4 +neg,test,2996,NEG-C020059,O=C1C=CC(=C(c2ccc(O)cc2)c2ccccc2S(=O)(=O)O)C=C1,[M-H]-,477782,477784,353.04892,11,20.0,O=C1C=CC(=C(c2ccc(O)cc2)c2ccccc2S(=O)(=O)O)C=C1,7 +neg,test,2997,NEG-C020061,O=C1C=CC(O)(/C=C/C(=O)OC[C@H]2O[C@@H](Oc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)C=C1,[M-H]-,314386,314388,433.11402,27,20.0,O=C1C=CC(O)(/C=C/C(=O)OC[C@H]2O[C@@H](Oc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)C=C1,7 +neg,test,2998,NEG-C020062,O=C1C=CC(O)(/C=C/C(=O)OC[C@H]2O[C@@H](Oc3ccc(O)cc3)[C@H](O)[C@@H](OC(=O)/C=C/C3(O)C=CC(=O)C=C3)[C@@H]2O)C=C1,[M-H]-,405578,405580,595.14571,9,60.0,O=C1C=CC(O)(/C=C/C(=O)OC[C@H]2O[C@@H](Oc3ccc(O)cc3)[C@H](O)[C@@H](OC(=O)/C=C/C3(O)C=CC(=O)C=C3)[C@@H]2O)C=C1,4 +neg,test,2999,NEG-C020064,O=C1CC(=O)NC(S)=N1,[M-H]-,500205,500207,142.99207,9,20.0,O=C1CC(=O)NC(S)=N1,6 +neg,test,3000,NEG-C020069,O=C1CC(C(=O)Nc2cccc3ccccc23)C2(CCCCC2)O1,[M-H]-,285673,285675,322.14487,23,15.0,O=C1CC(C(=O)Nc2cccc3ccccc23)C2(CCCCC2)O1,4 +neg,test,3001,NEG-C020075,O=C1CC(C(=O)O)c2ccc(F)cc2N1,[M-H]-,7958,7960,208.04155,28,20.0,O=C1CC(C(=O)O)c2c(cc(F)cc2)N1,4 +neg,test,3002,NEG-C020076,O=C1CC(CNC(=O)c2cccc(Nc3nccc(C(F)(F)F)n3)c2)CN1,[M-H]-,163997,163999,378.11833,6,45.0,O=C1CC(CNC(=O)c2cc(Nc3nccc(C(F)(F)F)n3)ccc2)CN1,5 +neg,test,3003,NEG-C020083,O=C1CC(O)(c2ccccc2)Oc2ccccc21,[M-H]-,84552,84554,239.07137,7,60.0,O=C1CC(O)(c2ccccc2)Oc2ccccc21,4 +neg,test,3004,NEG-C020084,O=C1CC(c2c[nH]c3ccc(F)cc23)C(=O)N1,[M-H]-,35236,35238,231.05753,14,60.0,O=C1CC(c2c[nH]c3c2cc(F)cc3)C(=O)N1,4 +neg,test,3005,NEG-C020086,O=C1CC(c2ccc(NS(=O)(=O)N3CCC3)cc2)CC(=O)N1,[M-H]-,69369,69371,322.0867,59,20.0,O=C1CC(c2ccc(NS(=O)(=O)N3CCC3)cc2)CC(=O)N1,7 +neg,test,3006,NEG-C020088,O=C1CC(c2ccc(O)c(O)c2)Oc2c1ccc(O)c2O,[M-H]-,84816,84818,287.05611,9,30.0,O=C1CC(c2ccc(O)c(O)c2)Oc2c1ccc(O)c2O,7 +neg,test,3007,NEG-C020097,O=C1CC(c2cccc(Cl)c2)Cc2c1cnn2-c1nc2ccccc2[nH]1,[M-H]-,274448,274450,361.08616,35,60.0,O=C1CC(c2cc(Cl)ccc2)Cc2c1cnn2-c1nc2ccccc2[nH]1,4 +neg,test,3008,NEG-C020105,O=C1CC2Sc3ccccc3N=C2N(Cc2ccccc2)N1,[M-H]-,162447,162449,308.08631,4,20.0,O=C1CC2Sc3ccccc3N=C2N(Cc2ccccc2)N1,0 +neg,test,3009,NEG-C020113,O=C1CCC(C(=O)O)(c2ccccc2)CN1,[M-H]-,25824,25826,218.08227,15,20.0,O=C1CCC(C(=O)O)(c2ccccc2)CN1,4 +neg,test,3010,NEG-C020116,O=C1CCC(N2C(=O)c3ccc(O)cc3C2=O)C(=O)N1,[M-H]-,36213,36215,273.05169,42,60.0,O=C1CCC(N2C(=O)c3c(cc(O)cc3)C2=O)C(=O)N1,7 +neg,test,3011,NEG-C020118,O=C1CCC(N2C(=O)c3ccccc3C2O)C(=O)N1,[M-H]-,38679,38681,259.07243,43,60.0,O=C1CCC(N2C(=O)c3ccccc3C2O)C(=O)N1,4 +neg,test,3012,NEG-C020119,O=C1CCC(N2C(=O)c3ccnc(Cl)c3C2=O)C(=O)N1,[M-H]-,34552,34554,292.01306,5,30.0,O=C1CCC(N2C(=O)c3ccnc(Cl)c3C2=O)C(=O)N1,7 +neg,test,3013,NEG-C020167,O=C1CCN(C(=O)c2ccc(Br)cc2)c2cnccc2N1,[M-H]-,83001,83003,344.00401,32,20.0,O=C1CCN(C(=O)c2ccc(Br)cc2)c2c(ccnc2)N1,4 +neg,test,3014,NEG-C020187,O=C1CCc2cc(S(=O)(=O)N3CCCC3c3cccnc3)c(F)cc2N1,[M-H]-,209629,209631,374.09802,29,60.0,O=C1CCc2cc(S(=O)(=O)N3CCCC3c3cnccc3)c(F)cc2N1,4 +neg,test,3015,NEG-C020192,O=C1CCc2cc(S(=O)(=O)Nc3ccc(OC(F)(F)F)cc3)cc3c2N1CCC3,[M-H]-,243157,243159,425.07884,85,20.0,O=C1CCc2cc(S(=O)(=O)Nc3ccc(OC(F)(F)F)cc3)cc3c2N1CCC3,5 +neg,test,3016,NEG-C020205,O=C1CN(C2CCN(c3ncncc3F)CC2)C(=O)N1C1CC1,[M-H]-,458775,458777,318.13718,7,30.0,O=C1CN(C2CCN(c3ncncc3F)CC2)C(=O)N1C1CC1,4 +neg,test,3017,NEG-C020206,O=C1CN(N=Cc2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)N1,[M-H]-,55717,55719,313.05784,4,60.0,O=C1CN(N=Cc2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)N1,4 +neg,test,3018,NEG-C020222,O=C1COc2cc(S(=O)(=O)N3CCCC3C(=O)N3CCOCC3)c(Cl)cc2N1,[M-H]-,469019,469021,428.06886,57,60.0,O=C1COc2cc(S(=O)(=O)N3CCCC3C(=O)N3CCOCC3)c(Cl)cc2N1,4 +neg,test,3019,NEG-C020224,O=C1COc2ccc(C(=O)N3CCCCC3)cc2N1,[M-H]-,66514,66516,259.10882,4,20.0,O=C1COc2c(cc(C(=O)N3CCCCC3)cc2)N1,4 +neg,test,3020,NEG-C020231,O=C1CSC2(C(=O)Nc3ccccc32)N1c1cccc(F)c1,[M-H]-,116544,116546,313.04525,53,60.0,O=C1CSC2(C(=O)Nc3ccccc32)N1c1cccc(F)c1,7 +neg,test,3021,NEG-C020237,O=C1C[C@@H](c2cc(O)c(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)Oc2cc(O)cc(O)c21,[M-H]-,314639,314641,465.10385,17,45.0,O=C1C[C@@H](c2cc(O)c(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)Oc2cc(O)cc(O)c21,4 +neg,test,3022,NEG-C020274,O=C1NC(=O)C(c2ccc(-c3ccc(Br)cc3)cc2)=C1O,[M-H]-,115708,115710,341.97713,9,60.0,O=C1NC(=O)C(c2ccc(-c3ccc(Br)cc3)cc2)=C1O,4 +neg,test,3023,NEG-C020280,O=C1NC(=O)C2(CCCN(C(=O)C3CCC(F)(F)CC3)C2)N1,[M-H]-,73033,73035,314.13217,50,20.0,O=C1NC(=O)C2(CCCN(C(=O)C3CCC(F)(F)CC3)C2)N1,7 +neg,test,3024,NEG-C020291,O=C1NC(=S)SC1Cc1ccc(C(F)(F)F)cc1,[M-H]-,20000,20002,289.99266,9,30.0,O=C1NC(=S)SC1Cc1ccc(C(F)(F)F)cc1,5 +neg,test,3025,NEG-C020305,O=C1NCCCN(C(=O)Cc2csc3nccn23)C1Cc1ccccc1,[M-H]-,254076,254078,367.12342,12,20.0,O=C1NCCCN(C(=O)Cc2csc3nccn23)C1Cc1ccccc1,4 +neg,test,3026,NEG-C020314,O=C1NCc2c(NC(=O)N3CCCC4(CCCCC4)CC3)cccc21,[M-H]-,297777,297779,340.20305,22,20.0,O=C1NCc2c1cccc2NC(=O)N1CCCC2(CCCCC2)CC1,5 +neg,test,3027,NEG-C020335,O=C1Nc2ccc(I)cc2/C1=C/c1cc(Br)c(O)c(Br)c1,[M-H]-,115398,115400,517.78937,34,20.0,O=C1Nc2c(cc(I)cc2)/C1=C/c1cc(Br)c(O)c(Br)c1,7 +neg,test,3028,NEG-C020341,O=C1Nc2ccc3ncsc3c2/C1=C/c1cnc[nH]1,[M-H]-,54387,54389,267.03461,18,60.0,O=C1Nc2c(/C1=C/c1cnc[nH]1)c1c(cc2)ncs1,4 +neg,test,3029,NEG-C020344,O=C1Nc2ccccc2C1C1CCN(C(=O)C2CC(=O)N(c3ccc4c(c3)CCC4)C2)CC1,[M-H]-,392682,392684,442.21362,9,60.0,O=C1Nc2ccccc2C1C1CCN(C(=O)C2CC(=O)N(c3cc4c(cc3)CCC4)C2)CC1,5 +neg,test,3030,NEG-C020354,O=C1OC(CSc2nc3ncc(Br)cc3[nH]2)CC12CC2,[M-H]-,37644,37646,351.97608,18,30.0,O=C1OC(CSc2nc3c(cc(Br)cn3)[nH]2)CC12CC2,7 +neg,test,3031,NEG-C020367,O=C1OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2OC(=O)c2cc(O)c(O)c(O)c2-c2c(O)c(O)c3oc(=O)c4c(c(O)c(O)c5oc(=O)c2c3c54)-c2c1cc(O)c(O)c2O,[M-H]-,413582,413584,781.053,40,60.0,O=C1OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2OC(=O)c2cc(O)c(O)c(O)c2-c2c3c(=O)oc4c(O)c(O)c(-c5c(O)c(O)c(O)cc15)c1c4c3c(oc1=O)c(O)c2O,3 +neg,test,3032,NEG-C020374,O=C1O[C@H]([C@@H](O)CO)[C@H](O)[C@@H]1O,[M-H]-,557396,557398,177.04046,12,60.0,O=C1O[C@H]([C@@H](O)CO)[C@H](O)[C@@H]1O,6 +neg,test,3033,NEG-C020396,O=C1c2c(O)cc(O)cc2O[C@H](c2ccc(O)cc2)[C@H]1O,[M-H]-,84772,84774,287.05611,17,20.0,O=C1c2c(O)cc(O)cc2O[C@H](c2ccc(O)cc2)[C@H]1O,7 +neg,test,3034,NEG-C020401,O=C1c2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)cc2OC1(O)Cc1ccc(O)cc1,[M-H]-,314488,314490,449.10894,12,20.0,O=C1c2c(cc(O)cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC1(O)Cc1ccc(O)cc1,4 +neg,test,3035,NEG-C020405,O=C1c2cc(CO)cc(O)c2C(=O)c2c1cc(O)c(Cl)c2O,[M-H]-,115604,115606,319.00149,12,20.0,O=C1c2c(C(=O)c3c(O)c(Cl)c(O)cc13)c(O)cc(CO)c2,5 +neg,test,3036,NEG-C020412,O=C1c2ccccc2-c2n[nH]c3cccc1c23,[M-H]-,80296,80298,219.05639,7,60.0,O=C1c2ccccc2-c2n[nH]c3cccc1c23,5 +neg,test,3037,NEG-C020417,O=C1c2ccccc2C(=O)c2c1cc(O)c(CO)c2O,[M-H]-,81558,81560,269.04555,21,20.0,O=C1c2ccccc2C(=O)c2c(O)c(CO)c(O)cc12,4 +neg,test,3038,NEG-C020421,O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)O)c(O)c2O,[M-H]-,455770,455772,318.9918,29,60.0,O=C1c2ccccc2C(=O)c2c(O)c(O)c(S(=O)(=O)O)cc12,4 +neg,test,3039,NEG-C020429,O=C[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO,[M-H]-,428912,428914,179.05611,7,20.0,O=C[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO,2 +neg,test,3040,NEG-C020434,O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,[M-H]-,238215,238217,503.16176,22,20.0,O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,4 +neg,test,3041,NEG-C020435,O=C[C@H](O)[C@@H](O)[C@H](O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO,[M-H]-,407868,407870,827.26741,22,20.0,O=C[C@H](O)[C@@H](O)[C@H](O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO,9 +neg,test,3042,NEG-C020442,O=Cc1c2[nH]c3ccccc3c2cc2[nH]c3ccccc3c12,[M-H]-,238771,238773,283.08769,4,60.0,O=Cc1c2c(cc3c1[nH]c1ccccc13)[nH]c1ccccc12,4 +neg,test,3043,NEG-C020448,O=Cc1cc(O)ccc1O,[M-H]-,432965,432967,137.02442,6,30.0,O=Cc1c(O)ccc(O)c1,4 +neg,test,3044,NEG-C020449,O=Cc1ccc(NC(/C=C/C=C/CO)CC(=O)O)cc1,[M-H]-,97882,97884,274.10848,3,15.0,O=Cc1ccc(NC(/C=C/C=C/CO)CC(=O)O)cc1,0 +neg,test,3045,NEG-C020452,O=Cc1ccc(O)cc1O,[M-H]-,432970,432972,137.02442,27,30.0,O=Cc1c(O)cc(O)cc1,7 +neg,test,3046,NEG-C020453,O=Cc1cccc(O)c1,[M-H]-,432961,432963,121.0295,13,45.0,O=Cc1cc(O)ccc1,4 +neg,test,3047,NEG-C020457,O=Nc1c(-c2c(O)[nH]c3ccc(I)cc23)[nH]c2ccccc12,[M-H]-,116021,116023,401.9745,8,60.0,O=Nc1c(-c2c(O)[nH]c3c2cc(I)cc3)[nH]c2ccccc12,7 +neg,test,3048,NEG-C020465,O=S(=O)(CC1CC2(CC2)C1)NCc1ccccc1-n1ccnc1,[M-H]-,525478,525480,330.12817,20,45.0,O=S(=O)(CC1CC2(CC2)C1)NCc1ccccc1-n1ccnc1,4 +neg,test,3049,NEG-C020470,O=S(=O)(CCC1CCCOC1)N1CCCC(c2ccn[nH]2)C1,[M-H]-,114348,114350,326.15439,37,20.0,O=S(=O)(CCC1CCCOC1)N1CCCC(c2ccn[nH]2)C1,4 +neg,test,3050,NEG-C020471,O=S(=O)(CCC1CCOC1)NC1CCCC12CCOCC2,[M-H]-,515387,515389,316.1588,11,60.0,O=S(=O)(CCC1CCOC1)NC1CCCC12CCOCC2,4 +neg,test,3051,NEG-C020480,O=S(=O)(Cc1cc(F)ccc1F)Nc1ccn2nccc2c1,[M-H]-,56370,56372,322.04673,26,20.0,O=S(=O)(Cc1c(F)ccc(F)c1)Nc1cc2ccnn2cc1,7 +neg,test,3052,NEG-C020485,O=S(=O)(Cc1ccc(F)cc1)NCC1(c2cccs2)CC1,[M-H]-,93141,93143,324.05337,10,20.0,O=S(=O)(Cc1ccc(F)cc1)NCC1(c2cccs2)CC1,4 +neg,test,3053,NEG-C020491,O=S(=O)(Cc1ccccc1Cl)NCC1(N2CCSCC2)CCOCC1,[M-H]-,194049,194051,403.09224,12,20.0,O=S(=O)(Cc1ccccc1Cl)NCC1(N2CCSCC2)CCOCC1,4 +neg,test,3054,NEG-C020493,O=S(=O)(NC1(c2cccs2)CCOCC1)c1ccc(C(F)(F)F)cc1,[M-H]-,462120,462122,390.04509,5,60.0,O=S(=O)(NC1(c2cccs2)CCOCC1)c1ccc(C(F)(F)F)cc1,3 +neg,test,3055,NEG-C020496,O=S(=O)(NC1CCC(F)(F)CC1)c1cnn(-c2ccccc2)c1,[M-H]-,95444,95446,340.09368,8,60.0,O=S(=O)(NC1CCC(F)(F)CC1)c1cn(-c2ccccc2)nc1,7 +neg,test,3056,NEG-C020503,O=S(=O)(NC1CCCN(c2ccncc2Cl)C1)C1CC1,[M-H]-,48311,48313,314.07355,6,20.0,O=S(=O)(NC1CCCN(c2ccncc2Cl)C1)C1CC1,0 +neg,test,3057,NEG-C020505,O=S(=O)(NC1CCN(c2ccccn2)C1)c1cccc(Cl)c1,[M-H]-,457125,457127,336.0579,37,20.0,O=S(=O)(NC1CCN(c2ccccn2)C1)c1cc(Cl)ccc1,4 +neg,test,3058,NEG-C020507,O=S(=O)(NC1CCNC12CCC2)c1ccnn1CC1CCC1,[M-H]-,113842,113844,323.15472,11,20.0,O=S(=O)(NC1CCNC12CCC2)c1ccnn1CC1CCC1,7 +neg,test,3059,NEG-C020510,O=S(=O)(NC1CN(C2CCOCC2)C1)c1cccc(C(F)(F)F)c1,[M-H]-,102312,102314,363.09957,30,45.0,O=S(=O)(NC1CN(C2CCOCC2)C1)c1cccc(C(F)(F)F)c1,7 +neg,test,3060,NEG-C020513,O=S(=O)(NCC(O)(c1ccco1)C1CC1)c1ccc(OC(F)(F)F)cc1,[M-H]-,126383,126385,390.06285,19,60.0,O=S(=O)(NCC(O)(c1ccco1)C1CC1)c1ccc(OC(F)(F)F)cc1,7 +neg,test,3061,NEG-C020516,O=S(=O)(NCC(O)C1CCCCC1)c1ccccc1Cl,[M-H]-,510990,510992,316.07797,7,60.0,O=S(=O)(NCC(O)C1CCCCC1)c1ccccc1Cl,4 +neg,test,3062,NEG-C020521,O=S(=O)(NCC1(O)CCCC1)c1ccc2ccccc2c1,[M-H]-,140719,140721,304.10129,45,20.0,O=S(=O)(NCC1(O)CCCC1)c1ccc2ccccc2c1,7 +neg,test,3063,NEG-C020555,O=S(=O)(NCc1ccco1)c1ccc(-c2cc(C(F)(F)F)on2)o1,[M-H]-,54845,54847,361.01115,14,20.0,O=S(=O)(NCc1ccco1)c1ccc(-c2cc(C(F)(F)F)on2)o1,7 +neg,test,3064,NEG-C020557,O=S(=O)(NCc1ccco1)c1ccc(Cl)c(-c2nnc(-c3ccccc3)o2)c1,[M-H]-,532403,532405,414.03208,36,45.0,O=S(=O)(NCc1ccco1)c1ccc(Cl)c(-c2nnc(-c3ccccc3)o2)c1,7 +neg,test,3065,NEG-C020572,O=S(=O)(N[C@@H]1CC(Cn2cccn2)C[C@H]1O)c1cccc(C2CC2)c1,[M-H]-,228536,228538,360.13874,100,20.0,O=S(=O)(N[C@@H]1CC(Cn2cccn2)C[C@H]1O)c1cccc(C2CC2)c1,7 +neg,test,3066,NEG-C020577,O=S(=O)(Nc1cc(-c2cccnc2)[nH]n1)c1cccc(-c2ccccc2)c1,[M-H]-,275747,275749,375.09212,6,45.0,O=S(=O)(Nc1n[nH]c(-c2cnccc2)c1)c1cccc(-c2ccccc2)c1,7 +neg,test,3067,NEG-C020578,O=S(=O)(Nc1cc(-c2ccoc2)no1)c1ccc(F)cc1F,[M-H]-,54253,54255,325.01001,9,20.0,O=S(=O)(Nc1cc(-c2ccoc2)no1)c1ccc(F)cc1F,7 +neg,test,3068,NEG-C020580,O=S(=O)(Nc1cc(Cl)cc(Cl)c1)N1CCCCCC1,[M-H]-,28831,28833,321.02368,18,20.0,O=S(=O)(Nc1cc(Cl)cc(Cl)c1)N1CCCCCC1,5 +neg,test,3069,NEG-C020581,O=S(=O)(Nc1cc(O)c(Cl)cc1Cl)N1CCOCC1,[M-H]-,502763,502765,324.98221,7,20.0,O=S(=O)(Nc1cc(O)c(Cl)cc1Cl)N1CCOCC1,7 +neg,test,3070,NEG-C020582,O=S(=O)(Nc1ccc(-c2ccccc2)cc1)c1cccs1,[M-H]-,119688,119690,314.0315,4,20.0,O=S(=O)(Nc1ccc(-c2ccccc2)cc1)c1cccs1,5 +neg,test,3071,NEG-C020591,O=S(=O)(Nc1ccc(F)c(F)c1)c1cccnc1Cl,[M-H]-,19564,19566,302.98121,8,45.0,O=S(=O)(Nc1ccc(F)c(F)c1)c1cccnc1Cl,7 +neg,test,3072,NEG-C020594,O=S(=O)(Nc1ccc(Oc2cccnc2)cc1)c1ccc2c(c1)CNCC2,[M-H]-,280362,280364,380.10744,16,20.0,O=S(=O)(Nc1ccc(Oc2cnccc2)cc1)c1cc2c(cc1)CCNC2,3 +neg,test,3073,NEG-C020595,O=S(=O)(Nc1ccc(S(=O)(=O)NC2CCCCC2)cc1)c1ccc2ccccc2c1,[M-H]-,337697,337699,443.11047,72,20.0,O=S(=O)(Nc1ccc(S(=O)(=O)NC2CCCCC2)cc1)c1ccc2ccccc2c1,3 +neg,test,3074,NEG-C020605,O=S(=O)(Nc1cccc(C2OCC(COc3ccc(Cl)cc3)O2)c1)c1ccccc1,[M-H]-,331167,331169,444.06779,42,45.0,O=S(=O)(Nc1cccc(C2OCC(COc3ccc(Cl)cc3)O2)c1)c1ccccc1,7 +neg,test,3075,NEG-C020625,O=S(=O)(Nc1cnn(C2CCOCC2)c1)c1cccc(Cl)c1,[M-H]-,65288,65290,340.05281,11,60.0,O=S(=O)(Nc1cnn(C2CCOCC2)c1)c1cccc(Cl)c1,6 +neg,test,3076,NEG-C020632,O=S(=O)(Nc1nc2c(s1)CCCC2)c1ccc(F)cc1,[M-H]-,40149,40151,311.03297,3,20.0,O=S(=O)(Nc1nc2c(s1)CCCC2)c1ccc(F)cc1,4 +neg,test,3077,NEG-C020633,O=S(=O)(Nc1nc2cc(Cl)c(Cl)cc2[nH]1)c1ccccc1,[M-H]-,54583,54585,339.97198,9,20.0,O=S(=O)(Nc1nc2cc(Cl)c(Cl)cc2[nH]1)c1ccccc1,15 +neg,test,3078,NEG-C020636,O=S(=O)(Nc1nccs1)c1cnc(Cl)c(Br)c1,[M-H]-,436740,436742,351.86223,63,20.0,O=S(=O)(Nc1nccs1)c1cc(Br)c(Cl)nc1,7 +neg,test,3079,NEG-C020641,O=S(=O)(O)CCNC(CO)(CO)CO,[M-H]-,429369,429371,228.05473,16,60.0,O=S(=O)(O)CCNC(CO)(CO)CO,4 +neg,test,3080,NEG-C020648,O=S(=O)(O)Oc1ccc(C(c2ccc(OS(=O)(=O)O)cc2)c2ccccn2)cc1,[M-H]-,202785,202787,436.01663,31,20.0,O=S(=O)(O)Oc1ccc(C(c2ccc(OS(=O)(=O)O)cc2)c2ccccn2)cc1,8 +neg,test,3081,NEG-C020653,O=S(=O)(O)c1ccc2cc(N=Nc3cc(S(=O)(=O)O)c4cccnc4c3O)ccc2c1,[M-H]-,477589,477591,458.01222,50,20.0,O=S(=O)(O)c1cc2c(cc1)cc(N=Nc1cc(S(=O)(=O)O)c3cccnc3c1O)cc2,4 +neg,test,3082,NEG-C020657,O=S(=O)(c1ccc(O)cc1O)N1Cc2cc(O)cc(O)c2C1,[M-H]-,509532,509534,322.03908,12,15.0,O=S(=O)(c1c(O)cc(O)cc1)N1Cc2c(C1)c(O)cc(O)c2,2 +neg,test,3083,NEG-C020662,O=S(=O)(c1ccccc1)N(CC(F)(F)F)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1,[M-H]-,156766,156768,480.03214,13,20.0,O=S(=O)(c1ccccc1)N(CC(F)(F)F)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1,7 +neg,test,3084,NEG-C020665,O=S1(=O)CCC(CNc2ncnc3[nH]ncc23)CC1,[M-H]-,16612,16614,280.08737,13,45.0,O=S1(=O)CCC(CNc2c3cn[nH]c3ncn2)CC1,7 +neg,test,3085,NEG-C020667,O=S1(=O)C[C@H](NCCc2c[nH]c3ccccc23)[C@@H](S(=O)(=O)c2ccc(F)cc2)C1,[M-H]-,284510,284512,435.0854,26,20.0,O=S1(=O)C[C@H](NCCc2c[nH]c3ccccc23)[C@@H](S(=O)(=O)c2ccc(F)cc2)C1,4 +neg,test,3086,NEG-C020670,O=S1(=O)N=C(CN2CCN(CC3CC3)CC2)Nc2ccccc21,[M-H]-,149190,149192,333.13907,48,60.0,O=S1(=O)N=C(CN2CCN(CC3CC3)CC2)Nc2ccccc21,4 +neg,test,3087,NEG-C020677,O=[N+]([O-])c1cc(C(F)(F)F)c(Cl)c([N+](=O)[O-])c1Nc1ncc(C(F)(F)F)cc1Cl,[M-H]-,53972,53974,462.9441,12,30.0,O=[N+]([O-])c1c(Nc2c(Cl)cc(C(F)(F)F)cn2)c([N+](=O)[O-])c(Cl)c(C(F)(F)F)c1,7 +neg,test,3088,NEG-C020684,O=[N+]([O-])c1ccc(Nc2ccccc2-c2ccccc2)c2nonc12,[M-H]-,198523,198525,331.08366,25,20.0,O=[N+]([O-])c1ccc(Nc2ccccc2-c2ccccc2)c2nonc12,7 +neg,test,3089,NEG-C020692,O=c1[nH]c(=O)c2[nH]cnc2[nH]1,[M-H]-,427383,427385,151.02615,8,20.0,O=c1[nH]c(=O)c2c(nc[nH]2)[nH]1,4 +neg,test,3090,NEG-C020693,O=c1[nH]c(=O)c2nccnc2[nH]1,[M-H]-,500968,500970,163.02615,6,30.0,O=c1[nH]c(=O)c2nccnc2[nH]1,3 +neg,test,3091,NEG-C020700,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1Br,[M-H]-,559065,559067,304.97786,24,20.0,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1Br,4 +neg,test,3092,NEG-C020703,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1F,[M-H]-,440019,440021,245.05792,20,20.0,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1F,9 +neg,test,3093,NEG-C020705,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1O,[M-H]-,441408,441410,243.06226,10,30.0,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1O,4 +neg,test,3094,NEG-C020711,O=c1[nH]c(CS(=O)(=O)c2ccc(Cl)cc2)nc2sc3c(c12)CCN(Cc1ccccc1)C3,[M-H]-,348846,348848,484.05619,6,20.0,O=c1[nH]c(CS(=O)(=O)c2ccc(Cl)cc2)nc2c1c1c(CN(Cc3ccccc3)CC1)s2,7 +neg,test,3095,NEG-C020729,O=c1[nH]c2cc(Cl)ccc2o1,[M-H]-,432263,432265,167.98578,6,20.0,O=c1[nH]c2c(ccc(Cl)c2)o1,12 +neg,test,3096,NEG-C020732,O=c1[nH]c2ccc(S(=O)(=O)N3CCN(c4ccccc4OC(F)F)CC3)cc2[nH]1,[M-H]-,209322,209324,423.09441,55,45.0,O=c1[nH]c2c(cc(S(=O)(=O)N3CCN(c4ccccc4OC(F)F)CC3)cc2)[nH]1,4 +neg,test,3097,NEG-C020733,O=c1[nH]c2ccc(S(=O)(=O)N3CCN(c4cccnn4)CC3)cc2[nH]1,[M-H]-,513413,513415,359.09318,6,20.0,O=c1[nH]c2c(cc(S(=O)(=O)N3CCN(c4nnccc4)CC3)cc2)[nH]1,7 +neg,test,3098,NEG-C020735,O=c1[nH]c2ccc(S(=O)(=O)N3Cc4cnn(-c5ccccc5)c4C3)cc2[nH]1,[M-H]-,202469,202471,380.08228,30,60.0,O=c1[nH]c2c(cc(S(=O)(=O)N3Cc4c(C3)n(-c3ccccc3)nc4)cc2)[nH]1,7 +neg,test,3099,NEG-C020736,O=c1[nH]c2ccc(S(=O)(=O)NCc3nc(C4CCCO4)n[nH]3)cc2[nH]1,[M-H]-,67559,67561,363.0881,11,60.0,O=c1[nH]c2c(cc(S(=O)(=O)NCc3nc(C4CCCO4)n[nH]3)cc2)[nH]1,7 +neg,test,3100,NEG-C020740,O=c1[nH]c2ccccc2c(=O)n1CCN1CCc2ccccc2C1,[M-H]-,249036,249038,320.14045,3,20.0,O=c1[nH]c2ccccc2c(=O)n1CCN1CCc2ccccc2C1,3 +neg,test,3101,NEG-C020746,O=c1[nH]c2ccccc2n1CCCSc1cccc2cccnc12,[M-H]-,243843,243845,334.10196,3,60.0,O=c1[nH]c2ccccc2n1CCCSc1c2ncccc2ccc1,2 +neg,test,3102,NEG-C020751,O=c1[nH]cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,[M-H]-,441397,441399,243.06226,4,60.0,O=c1[nH]cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,2 +neg,test,3103,NEG-C020765,O=c1c(-c2ccc(O)c(O)c2)coc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12,[M-H]-,309297,309299,431.09837,28,45.0,O=c1c(-c2cc(O)c(O)cc2)coc2c1ccc(O)c2[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,7 +neg,test,3104,NEG-C020771,O=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@H](CO[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12,[M-H]-,551162,551164,547.14571,3,20.0,O=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@H](CO[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12,7 +neg,test,3105,NEG-C020775,O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12,[M-H]-,81461,81463,253.05063,78,60.0,O=c1c(-c2ccc(O)cc2)coc2c1ccc(O)c2,15 +neg,test,3106,NEG-C020777,O=c1c(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)coc2cc(O)cc(O)c12,[M-H]-,309326,309328,431.09837,13,60.0,O=c1c(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)coc2cc(O)cc(O)c12,7 +neg,test,3107,NEG-C020778,O=c1c(-c2ccc3c(c2)OCO3)coc2cc(O)ccc12,[M-H]-,460646,460648,281.04555,52,45.0,O=c1c(-c2ccc3c(c2)OCO3)coc2cc(O)ccc12,7 +neg,test,3108,NEG-C020783,O=c1c(Cl)c(Cl)cnn1-c1cc(Nc2c(F)cccc2F)ncn1,[M-H]-,80098,80100,367.9923,4,60.0,O=c1c(Cl)c(Cl)cnn1-c1ncnc(Nc2c(F)cccc2F)c1,6 +neg,test,3109,NEG-C020785,O=c1c(N=Nc2ccc(Cl)c([N+](=O)[O-])c2)c(-c2ccccc2)[nH]n1-c1nc(-c2ccccc2)cs1,[M-H]-,361472,361474,501.05421,35,60.0,O=c1c(N=Nc2cc([N+](=O)[O-])c(Cl)cc2)c(-c2ccccc2)[nH]n1-c1nc(-c2ccccc2)cs1,4 +neg,test,3110,NEG-C020789,O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)ccc12,[M-H]-,81860,81862,301.03538,7,30.0,O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2c1ccc(O)c2,4 +neg,test,3111,NEG-C020791,O=c1c(O)c(-c2ccc(O)c(O)c2)oc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12,[M-H]-,309689,309691,479.08312,71,60.0,O=c1c(O)c(-c2ccc(O)c(O)c2)oc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12,7 +neg,test,3112,NEG-C020792,O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,[M-H]-,81865,81867,301.03538,14,30.0,O=c1c(O)c(-c2cc(O)c(O)cc2)oc2cc(O)cc(O)c12,17 +neg,test,3113,NEG-C020807,O=c1c(OC2OC(CO)C(O)C(O)C2O[C@H]2OC[C@](O)(CO)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,[M-H]-,495878,495880,595.13046,7,20.0,O=c1c(OC2OC(CO)C(O)C(O)C2O[C@H]2OC[C@](O)(CO)[C@H]2O)c(-c2cc(O)c(O)cc2)oc2cc(O)cc(O)c12,4 +neg,test,3114,NEG-C020826,O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,[M-H]-,413019,413021,771.19893,14,60.0,O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,3 +neg,test,3115,NEG-C020832,O=c1c(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,[M-H]-,486390,486392,447.09329,9,20.0,O=c1c(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,4 +neg,test,3116,NEG-C020834,O=c1c(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,[M-H]-,394179,394181,625.14102,150,20.0,O=c1c(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,7 +neg,test,3117,NEG-C020835,O=c1c(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,[M-H]-,394004,394006,609.14611,150,20.0,O=c1c(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,7 +neg,test,3118,NEG-C020846,O=c1c2cc(O)c(O)cc2oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12,[M-H]-,247682,247684,421.07763,24,30.0,O=c1c2cc(O)c(O)cc2oc2c1c(O)c([C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c(O)c2,9 +neg,test,3119,NEG-C020848,O=c1c2cc(O)ccc2oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12,[M-H]-,247629,247631,405.08272,43,20.0,O=c1c2c(ccc(O)c2)oc2c1c(O)cc(O)c2[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,4 +neg,test,3120,NEG-C020856,O=c1c2ccccc2[nH]c2ccccc12,[M-H]-,55011,55013,194.06114,16,20.0,O=c1c2ccccc2[nH]c2ccccc12,7 +neg,test,3121,NEG-C020866,O=c1cc(-c2ccc(O)c(O)c2)oc2c(C3OC(CO)C(O)C(O)C3O)c(O)cc(O)c12,[M-H]-,486448,486450,447.09329,97,60.0,O=c1cc(-c2cc(O)c(O)cc2)oc2c1c(O)cc(O)c2C1OC(CO)C(O)C(O)C1O,4 +neg,test,3122,NEG-C020872,O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,[M-H]-,81763,81765,285.04046,10,60.0,O=c1cc(-c2cc(O)c(O)cc2)oc2cc(O)cc(O)c12,13 +neg,test,3123,NEG-C020898,O=c1cc(-c2ccc(O)cc2)oc2cc(O)ccc12,[M-H]-,81346,81348,253.05063,8,20.0,O=c1cc(-c2ccc(O)cc2)oc2c1ccc(O)c2,7 +neg,test,3124,NEG-C020906,O=c1cc(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c12,[M-H]-,410864,410866,725.19345,13,20.0,O=c1cc(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)oc2c1c(O)c([C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O)c(O)c2,2 +neg,test,3125,NEG-C020907,O=c1cc(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)oc2cc(O)cc(O)c12,[M-H]-,309428,309430,431.09837,9,20.0,O=c1cc(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)oc2cc(O)cc(O)c12,4 +neg,test,3126,NEG-C020909,O=c1cc(-c2ccccc2)[nH]n1-c1nc(-c2ccccc2)cs1,[M-H]-,199307,199309,318.07066,27,60.0,O=c1cc(-c2ccccc2)[nH]n1-c1nc(-c2ccccc2)cs1,3 +neg,test,3127,NEG-C020910,O=c1cc(-c2ccccc2)c2c(O)cc(O)cc2o1,[M-H]-,81391,81393,253.05063,56,20.0,O=c1cc(-c2ccccc2)c2c(O)cc(O)cc2o1,4 +neg,test,3128,NEG-C020923,O=c1cc(-c2ccccc2)oc2cc(O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(O)c(O)c12,[M-H]-,393399,393401,593.15119,3,20.0,O=c1cc(-c2ccccc2)oc2cc(O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(O)c(O)c12,7 +neg,test,3129,NEG-C020925,O=c1cc(C(F)(F)F)[nH]c(SCc2ccc(Cl)cc2)n1,[M-H]-,34527,34529,318.99252,31,20.0,O=c1cc(C(F)(F)F)[nH]c(SCc2ccc(Cl)cc2)n1,4 +neg,test,3130,NEG-C020926,O=c1cc(C(F)F)[nH]c(N2CCNCC2)n1,[M-H]-,559136,559138,229.09064,13,45.0,O=c1cc(C(F)F)[nH]c(N2CCNCC2)n1,5 +neg,test,3131,NEG-C020929,O=c1cc(CN2CCN(c3ccc(Cl)cc3)CC2)[nH]c(=O)[nH]1,[M-H]-,95355,95357,319.09673,14,20.0,O=c1cc(CN2CCN(c3ccc(Cl)cc3)CC2)[nH]c(=O)[nH]1,9 +neg,test,3132,NEG-C020933,O=c1cc(CSCc2ccc(Cl)cc2Cl)[nH]c(=O)[nH]1,[M-H]-,448907,448909,314.97673,9,20.0,O=c1cc(CSCc2ccc(Cl)cc2Cl)[nH]c(=O)[nH]1,4 +neg,test,3133,NEG-C020935,O=c1cc(CSc2nc3ccccc3o2)[nH]c(=S)[nH]1,[M-H]-,35362,35364,290.00634,3,20.0,O=c1cc(CSc2nc3ccccc3o2)[nH]c(=S)[nH]1,3 +neg,test,3134,NEG-C020940,O=c1cc(N2CCOC(c3ccccc3)C2)nc[nH]1,[M-H]-,63940,63942,256.10915,3,30.0,O=c1cc(N2CCOC(c3ccccc3)C2)nc[nH]1,4 +neg,test,3135,NEG-C020944,O=c1cc(O)c2ccc(O)cc2o1,[M-H]-,559583,559585,177.01933,30,20.0,O=c1cc(O)c2ccc(O)cc2o1,4 +neg,test,3136,NEG-C020955,O=c1ccc2cc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2o1,[M-H]-,458085,458087,339.07216,9,20.0,O=c1ccc2cc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2o1,7 +neg,test,3137,NEG-C020960,O=c1ccc2ccc(O)c(O)c2o1,[M-H]-,559556,559558,177.01933,10,20.0,O=c1ccc2ccc(O)c(O)c2o1,12 +neg,test,3138,NEG-C020966,O=c1ccn(C2OC(CO)C(O)C2O)c(=O)[nH]1,[M-H]-,441435,441437,243.06226,7,15.0,O=c1ccn(C2OC(CO)C(O)C2O)c(=O)[nH]1,0 +neg,test,3139,NEG-C020968,O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,[M-H]-,441422,441424,243.06226,13,60.0,O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,4 +neg,test,3140,NEG-C020971,O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1,[M-H]-,460336,460338,565.04774,15,20.0,O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1,4 +neg,test,3141,NEG-C020987,O=c1nc([C@@H]2CCCN2)[nH]c2c1oc1ccc(Cl)cc12,[M-H]-,57224,57226,288.05453,10,60.0,O=c1nc([C@@H]2CCCN2)[nH]c2c1oc1c2cc(Cl)cc1,3 +neg,test,3142,NEG-C020999,O=c1oc2c(O)c(O)cc3c(=O)oc4c(O)c(O)cc1c4c23,[M-H]-,80094,80096,300.99899,27,60.0,O=c1oc2c3c(cc(O)c2O)c(=O)oc2c3c1cc(O)c2O,3 +neg,test,3143,NEG-C021006,O=c1oc2cc(O)ccc2s1,[M-H]-,432363,432365,166.98084,21,60.0,O=c1oc2c(ccc(O)c2)s1,7 +neg,test,3144,NEG-C021011,OB(O)c1ccc(Br)nc1,[M-H]-,557160,557162,199.95239,5,20.0,OB(O)c1cnc(Br)cc1,3 +neg,test,3145,NEG-C021018,OC(CNc1ncc(Cl)cn1)(c1ccccc1)C(F)(F)F,[M-H]-,451095,451097,316.047,10,20.0,OC(CNc1ncc(Cl)cn1)(c1ccccc1)C(F)(F)F,4 +neg,test,3146,NEG-C021024,OC(c1ncc[nH]1)C1CCN(c2cnc(-c3ccccc3)cn2)CC1,[M-H]-,256811,256813,334.16733,24,60.0,OC(c1ncc[nH]1)C1CCN(c2ncc(-c3ccccc3)nc2)CC1,4 +neg,test,3147,NEG-C021030,OC1C(O)C(O)C(O)C(O)C1O,[M-H]-,428911,428913,179.05611,5,20.0,OC1C(O)C(O)C(O)C(O)C1O,2 +neg,test,3148,NEG-C021034,OCC(CO)N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O,[M-H]-,447362,447364,266.12453,18,60.0,OCC(CO)N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O,9 +neg,test,3149,NEG-C021038,OCC1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O,[M-H]-,428856,428858,179.05611,5,60.0,OCC1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O,7 +neg,test,3150,NEG-C021045,OCCCNc1cc(-c2ccnc(Nc3cccc(Cl)c3)n2)ccn1,[M-H]-,472569,472571,354.11271,8,45.0,OCCCNc1nccc(-c2nc(Nc3cc(Cl)ccc3)ncc2)c1,11 +neg,test,3151,NEG-C021046,OCCCc1nc(O)c2ccccc2n1,[M-H]-,13101,13103,203.0826,7,20.0,OCCCc1nc(O)c2ccccc2n1,4 +neg,test,3152,NEG-C021051,OCCNc1nc2ccccc2n1Cc1cccc(Cl)c1,[M-H]-,125437,125439,300.09091,19,30.0,OCCNc1nc2ccccc2n1Cc1cc(Cl)ccc1,4 +neg,test,3153,NEG-C021053,OCCc1ccc(O)cc1O,[M-H]-,501562,501564,153.05572,12,20.0,OCCc1c(O)cc(O)cc1,4 +neg,test,3154,NEG-C021064,OC[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)CO,[M-H]-,34076,34078,343.12459,6,30.0,OC[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)CO,13 +neg,test,3155,NEG-C021071,OC[C@@]1(O)CO[C@H](OC[C@H]2O[C@@H](OC(CCCCc3ccc(O)cc3)CCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O,[M-H]-,553901,553903,593.26035,25,60.0,OC[C@@]1(O)CO[C@H](OC[C@H]2O[C@@H](OC(CCCCc3ccc(O)cc3)CCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O,5 +neg,test,3156,NEG-C021077,OC[C@H]1O[C@@H](OC(CCCCc2ccc(O)cc2)CCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,[M-H]-,382069,382071,461.21809,20,60.0,OC[C@H]1O[C@@H](OC(CCCCc2ccc(O)cc2)CCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,4 +neg,test,3157,NEG-C021080,OC[C@H]1O[C@@H](OCCc2ccccc2)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@@H]1O,[M-H]-,271621,271623,415.16097,17,60.0,OC[C@H]1O[C@@H](OCCc2ccccc2)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@@H]1O,4 +neg,test,3158,NEG-C021081,OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,[M-H]-,33775,33777,341.10894,3,20.0,OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,1 +neg,test,3159,NEG-C021085,OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O,[M-H]-,33500,33502,341.10894,10,20.0,OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O,4 +neg,test,3160,NEG-C021089,OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)O[C@@H](c2ccc(O)cc2)[C@H](O)C3)[C@H](O)[C@@H](O)[C@@H]1O,[M-H]-,319005,319007,435.12967,10,20.0,OC[C@H]1O[C@@H](Oc2cc(O)c3C[C@@H](O)[C@H](c4ccc(O)cc4)Oc3c2)[C@H](O)[C@@H](O)[C@@H]1O,4 +neg,test,3161,NEG-C021092,OC[C@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3O)c2)[C@H](O)[C@@H](O)[C@@H]1O,[M-H]-,496379,496381,567.17193,7,60.0,OC[C@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3O)c2)[C@H](O)[C@@H](O)[C@@H]1O,8 +neg,test,3162,NEG-C021094,OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O,[M-H]-,479581,479583,379.09539,6,60.0,OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O,7 +neg,test,3163,NEG-C021098,OC[C@H]1O[C@@H](n2cnc3c(NCc4ccco4)ncnc32)[C@H](O)[C@@H]1O,[M-H]-,97489,97491,346.11569,7,60.0,OC[C@H]1O[C@@H](n2cnc3c(NCc4ccco4)ncnc32)[C@H](O)[C@@H]1O,4 +neg,test,3164,NEG-C021101,OC[C@H]1O[C@@](CO)(OC[C@@]2(OC[C@@]3(OC[C@@]4(OC[C@@]5(OC[C@@]6(OC[C@@]7(O[C@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)O[C@H](CO)[C@@H](O)[C@@H]7O)O[C@H](CO)[C@@H](O)[C@@H]6O)O[C@H](CO)[C@@H](O)[C@@H]5O)O[C@H](CO)[C@@H](O)[C@@H]4O)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O,[M-H]-,424359,424361,1313.42588,5,45.0,OC[C@H]1O[C@@](CO)(OC[C@@]2(OC[C@@]3(OC[C@@]4(OC[C@@]5(OC[C@@]6(OC[C@@]7(O[C@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)O[C@H](CO)[C@@H](O)[C@@H]7O)O[C@H](CO)[C@@H](O)[C@@H]6O)O[C@H](CO)[C@@H](O)[C@@H]5O)O[C@H](CO)[C@@H](O)[C@@H]4O)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O,2 +neg,test,3165,NEG-C021113,OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O,[M-H]-,238160,238162,503.16176,5,60.0,OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O,4 +neg,test,3166,NEG-C021114,OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,[M-H]-,33572,33574,341.10894,4,20.0,OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,6 +neg,test,3167,NEG-C021118,OCc1cc([C@@H](O)CNCCCCCCOCCOCc2c(Cl)cccc2Cl)ccc1O,[M-H]-,371736,371738,484.1663,3,20.0,OCc1c(O)ccc([C@@H](O)CNCCCCCCOCCOCc2c(Cl)cccc2Cl)c1,20 +neg,test,3168,NEG-C021124,O[C@H]1CC(Cn2cccn2)C[C@@H]1Nc1ccnc2ccccc12,[M-H]-,218282,218284,307.15643,32,20.0,O[C@H]1CC(Cn2cccn2)C[C@@H]1Nc1ccnc2ccccc12,4 +neg,test,3169,NEG-C021127,O[C@H]1CCCC[C@@H]1Nc1ccnc(-c2ccccc2)n1,[M-H]-,137626,137628,268.14554,3,20.0,O[C@H]1CCCC[C@@H]1Nc1nc(-c2ccccc2)ncc1,4 +neg,test,3170,NEG-C021129,Oc1c(C(c2ccc(Br)s2)N2CCCCCC2)sc2ncnn12,[M-H]-,94915,94917,410.99544,17,30.0,Oc1c(C(c2ccc(Br)s2)N2CCCCCC2)sc2ncnn12,4 +neg,test,3171,NEG-C021137,Oc1c(O)c(Cl)c(Cl)c(Cl)c1Cl,[M-H]-,500929,500931,244.87361,9,30.0,Oc1c(O)c(Cl)c(Cl)c(Cl)c1Cl,5 +neg,test,3172,NEG-C021146,Oc1cc(O)c2c(c1)O[C@@H](c1ccc(O)c(O)c1)[C@H](O)C2,[M-H]-,88851,88853,289.07176,18,20.0,Oc1cc(O)c2C[C@@H](O)[C@H](c3cc(O)c(O)cc3)Oc2c1,4 +neg,test,3173,NEG-C021147,Oc1cc(O)c2c(c1)O[C@@]1(c3ccc(O)c(O)c3)Oc3cc(O)c4c(c3[C@@H]2[C@H]1O)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C4,[M-H]-,405179,405181,575.1195,5,30.0,Oc1cc(O)c2c(c1)O[C@@]1(c3cc(O)c(O)cc3)Oc3c(c4c(C[C@H](O)[C@@H](c5cc(O)c(O)cc5)O4)c(O)c3)[C@@H]2[C@H]1O,4 +neg,test,3174,NEG-C021159,Oc1cc(O)cc(/C=C/c2c(O)cccc2O)c1,[M-H]-,58452,58454,243.06628,30,30.0,Oc1cc(O)cc(/C=C/c2c(O)cccc2O)c1,7 +neg,test,3175,NEG-C021164,Oc1cc(O)cc(CCCCCCCCCCCCc2cc(O)cc(O)c2)c1,[M-H]-,372216,372218,385.23843,44,20.0,Oc1cc(O)cc(CCCCCCCCCCCCc2cc(O)cc(O)c2)c1,4 +neg,test,3176,NEG-C021167,Oc1cc2c(cc1O)CN(C(=S)NCCc1ccc(Cl)cc1)CCC2,[M-H]-,254839,254841,375.09395,100,20.0,Oc1c(O)cc2CN(C(=S)NCCc3ccc(Cl)cc3)CCCc2c1,4 +neg,test,3177,NEG-C021168,Oc1cc2c(cc1O)[C@@H]1c3ccc(O)c(O)c3OC[C@]1(O)C2,[M-H]-,122179,122181,301.07176,82,20.0,Oc1c(O)cc2c(c1)C[C@@]1(O)COc3c(ccc(O)c3O)[C@@H]21,7 +neg,test,3178,NEG-C021169,Oc1ccc(-c2cc(OC3CCCC3)c3ccccc3n2)cc1O,[M-H]-,280798,280800,320.12922,9,20.0,Oc1c(O)cc(-c2nc3ccccc3c(OC3CCCC3)c2)cc1,7 +neg,test,3179,NEG-C021184,Oc1ccc(Cl)cc1O,[M-H]-,557561,557563,142.99053,13,20.0,Oc1c(O)cc(Cl)cc1,5 +neg,test,3180,NEG-C021194,S=C(NCC1CCCO1)Nc1ccc(Cl)c(Cl)c1,[M-H]-,26219,26221,303.01311,5,60.0,S=C(NCC1CCCO1)Nc1ccc(Cl)c(Cl)c1,7 +neg,test,3181,NEG-C021196,S=C(NCCN1CCOCC1)Nc1ccc(Cl)c(Cl)c1,[M-H]-,46393,46395,332.03966,3,30.0,S=C(NCCN1CCOCC1)Nc1ccc(Cl)c(Cl)c1,5 +neg,test,3182,NEG-C021202,S=C(NCc1ccco1)Nc1ccc(-c2ccccc2)cc1,[M-H]-,527843,527845,307.09106,10,15.0,S=C(NCc1ccco1)Nc1ccc(-c2ccccc2)cc1,7 +neg,test,3183,NEG-C021203,S=C(NCc1ccncc1)Nc1ccc(Cl)cc1Cl,[M-H]-,506675,506677,309.9978,10,60.0,S=C(NCc1ccncc1)Nc1ccc(Cl)cc1Cl,7 +neg,test,3184,NEG-C021212,SC(=NCc1cccnc1)Nc1ccc(Cl)c(Cl)c1,[M-H]-,506686,506688,309.9978,22,20.0,SC(=NCc1cccnc1)Nc1ccc(Cl)c(Cl)c1,7 +neg,test,3185,NEG-C021223,c1cc(-c2nc(Cn3cnc4ccccc43)no2)c2[nH]ccc2c1,[M-H]-,527180,527182,314.10473,20,20.0,c1cc(-c2nc(Cn3cnc4ccccc43)no2)c2[nH]ccc2c1,4 +neg,test,3186,NEG-C021239,c1ccc(-c2nccn2CCCNc2ncnc3ncccc23)cc1,[M-H]-,247411,247413,329.15202,5,60.0,c1ccc(-c2nccn2CCCNc2ncnc3ncccc23)cc1,15 +neg,test,3187,NEG-C021250,c1ccc(Cn2c3ccccc3n3c(Nc4ccccc4)nnc23)cc1,[M-H]-,304408,304410,338.14112,16,20.0,c1ccc(Cn2c3ccccc3n3c(Nc4ccccc4)nnc23)cc1,3 +neg,test,3188,NEG-C021260,c1ccc2[nH]c(CSc3nnnn3C3CCCCC3)nc2c1,[M-H]-,101416,101418,313.12409,10,20.0,c1ccc2[nH]c(CSc3nnnn3C3CCCCC3)nc2c1,7 +neg,test,3189,NEG-C021267,c1ccc2c(CCNc3ccc(Nc4ccncc4)cc3)c[nH]c2c1,[M-H]-,308872,308874,327.16152,9,20.0,c1ccc2c(CCNc3ccc(Nc4ccncc4)cc3)c[nH]c2c1,4 +neg,test,3190,NEG-C021272,c1ccc2c(c1)OCC(c1nn3c(Cn4nnc5ccccc54)nnc3s1)O2,[M-H]-,199429,199431,390.07787,32,20.0,c1ccc2c(c1)OCC(c1nn3c(Cn4nnc5ccccc54)nnc3s1)O2,4 +neg,test,3191,NEG-C021275,c1ccc2c(c1)nc1[nH]nc(SCCSc3n[nH]c4nc5ccccc5n34)n12,[M-H]-,201055,201057,405.07101,7,60.0,c1ccc2c(c1)nc1[nH]nc(SCCSc3n[nH]c4nc5ccccc5n34)n12,4 +neg,test,3192,NEG-C021291,c1nc2nc(Nc3ccc(N4CCOCC4)cc3)nc(NC3CCCCC3)c2[nH]1,[M-H]-,323537,323539,392.22043,26,60.0,c1nc2nc(Nc3ccc(N4CCOCC4)cc3)nc(NC3CCCCC3)c2[nH]1,4 diff --git a/queries/neg_test_queries.csv.gz b/queries/neg_test_queries.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..6d5814ebbe9d0d464ab7eec6a2031995ed243d61 --- /dev/null +++ b/queries/neg_test_queries.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:95fb67a3e43dcee01e1356fa6cfc8f6ed1f14bacc9c07a0ffdf4bba4de6fad24 +size 126602 diff --git a/queries/neg_val_queries.csv b/queries/neg_val_queries.csv new file mode 100644 index 0000000000000000000000000000000000000000..58748c84dc68d6750c718806d2dae854edc06a90 --- /dev/null +++ b/queries/neg_val_queries.csv @@ -0,0 +1,3194 @@ +polarity,split,query_index,compound_id,canonical_isomeric_smiles,adduct,msnlib_csv_data_row,msnlib_csv_line,precursor_mz,n_peaks,collision_energy,source_smiles_raw,n_library_positives +neg,val,0,NEG-C000006,Brc1ccc(CNCc2nc3ccccc3[nH]2)cc1,[M-H]-,456374,456376,314.02983,11,45.0,Brc1ccc(CNCc2nc3ccccc3[nH]2)cc1,4 +neg,val,1,NEG-C000007,Brc1ccc(CNc2cc(-c3ccco3)[nH]n2)cc1,[M-H]-,56976,56978,316.0091,6,20.0,Brc1ccc(CNc2cc(-c3ccco3)[nH]n2)cc1,4 +neg,val,2,NEG-C000013,Brc1cccc(C2(CNC(c3cccnc3)c3ncc[nH]3)CC2)c1,[M-H]-,248005,248007,381.07203,17,20.0,Brc1cccc(C2(CNC(c3cnccc3)c3ncc[nH]3)CC2)c1,4 +neg,val,3,NEG-C000030,C#Cc1cccc(Nc2ncnc3cc(OC)c(OCCCCCCC(=O)NO)cc23)c1,[M-H]-,367401,367403,433.18813,9,30.0,C#Cc1cc(Nc2ncnc3cc(OC)c(OCCCCCCC(=O)NO)cc23)ccc1,7 +neg,val,4,NEG-C000038,C/C(=C(\CCOP(=O)(O)O)SC(=O)c1ccccc1)N(C=O)Cc1cnc(C)nc1N,[M-H]-,262608,262610,465.10032,12,20.0,C/C(=C(\CCOP(=O)(O)O)SC(=O)c1ccccc1)N(C=O)Cc1cnc(C)nc1N,4 +neg,val,5,NEG-C000049,C/C(=C\CCC(C)CCO)C(=O)OC1(C)CCC2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3O)C21,[M-H]-,389745,389747,543.2447,23,20.0,C/C(=C\CCC(C)CCO)C(=O)OC1(C)CCC2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3O)C21,7 +neg,val,6,NEG-C000052,C/C(=C\CC[C@H](CO)[C@@H]1CC[C@]2(C)C3=C(CC[C@@]12C)[C@@]1(C)CCC(=O)C(C)(C)C1CC3)C(=O)O,[M-H]-,407365,407367,469.33233,3,20.0,C/C(=C\CC[C@H](CO)[C@@H]1CC[C@]2(C)C3=C(CC[C@@]12C)[C@@]1(C)CCC(=O)C(C)(C)C1CC3)C(=O)O,5 +neg,val,7,NEG-C000053,C/C(=C\CNc1ncnc2nc[nH]c12)CO,[M-H]-,446986,446988,218.10473,5,30.0,C/C(=C\CNc1ncnc2nc[nH]c12)CO,9 +neg,val,8,NEG-C000061,C/C(=N/Nc1c(Cl)cc(Cl)cc1Cl)c1cc(Cl)ccc1O,[M-H]-,55192,55194,360.94745,8,20.0,C/C(=N/Nc1c(Cl)cc(Cl)cc1Cl)c1c(O)ccc(Cl)c1,2 +neg,val,9,NEG-C000067,C/C(=N\NC(=O)C1C2CCCCC21)c1ccc(Br)cc1,[M-H]-,136483,136485,333.0608,7,45.0,C/C(=N\NC(=O)C1C2CCCCC21)c1ccc(Br)cc1,4 +neg,val,10,NEG-C000069,C/C(=N\NC(=O)C1CC1c1ccccc1)c1cccc(NC(=O)c2ccccc2F)c1,[M-H]-,374374,374376,414.16233,18,45.0,C/C(=N\NC(=O)C1CC1c1ccccc1)c1cccc(NC(=O)c2ccccc2F)c1,4 +neg,val,11,NEG-C000071,C/C(=N\NC(=O)CCC(=O)Nc1ccccc1)c1ccc(C)cc1,[M-H]-,255922,255924,322.1561,8,15.0,C/C(=N\NC(=O)CCC(=O)Nc1ccccc1)c1ccc(C)cc1,7 +neg,val,12,NEG-C000091,C/C(=N\NC(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1)c1cc(Cl)ccc1O,[M-H]-,288840,288842,449.10558,19,20.0,C/C(=N\NC(=O)c1cc(S(=O)(=O)N2CCN(C)CC2)ccc1)c1c(O)ccc(Cl)c1,4 +neg,val,13,NEG-C000094,C/C(=N\NC(=O)c1cccs1)c1cccc(NC(=O)C2CC2)c1,[M-H]-,167272,167274,326.09687,3,20.0,C/C(=N\NC(=O)c1cccs1)c1cccc(NC(=O)C2CC2)c1,2 +neg,val,14,NEG-C000100,C/C(=N\NC1=NC(=O)CS1)c1ccc(Br)cc1,[M-H]-,503443,503445,309.96552,10,20.0,C/C(=N\NC1=NC(=O)CS1)c1ccc(Br)cc1,4 +neg,val,15,NEG-C000101,C/C(=N\NS(=O)(=O)c1ccc(Br)cc1)c1ccc(NC(=O)c2ccccc2C)cc1,[M-H]-,330995,330997,484.0336,11,20.0,C/C(=N\NS(=O)(=O)c1ccc(Br)cc1)c1ccc(NC(=O)c2ccccc2C)cc1,7 +neg,val,16,NEG-C000105,C/C(CC(=O)Nc1cccc(Cl)c1C)=N\NC(=O)COc1ccc2ccccc2c1,[M-H]-,546937,546939,422.12769,6,60.0,C/C(CC(=O)Nc1cccc(Cl)c1C)=N\NC(=O)COc1ccc2ccccc2c1,4 +neg,val,17,NEG-C000113,C/C1=C\CC[C@H](C)CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(COC1=O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O,[M-H]-,544169,544171,461.20284,14,30.0,C/C1=C\CC[C@H](C)CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(COC1=O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O,4 +neg,val,18,NEG-C000119,C/C=C(/C)C(=O)O[C@H]1[C@H](O)[C@]2(COC(C)=O)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2CC1(C)C,[M-H]-,426157,426159,1129.54363,36,20.0,C/C=C(/C)C(=O)O[C@H]1[C@H](O)[C@]2(COC(C)=O)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2CC1(C)C,7 +neg,val,19,NEG-C000120,C/C=C(/C)C(=O)O[C@H]1[C@H](OC(=O)/C(C)=C\C)[C@@]23[C@H](O)C[C@]4(C)[C@@](CCC5[C@@]6(C)CC[C@H](O[C@@H]7O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O)[C@H]8O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)C(C)(C)C6CC[C@]54C)(O[C@H]2O)[C@@H]3CC1(C)C,[M-H]-,428496,428498,1447.6751,16,45.0,C/C=C(/C)C(=O)O[C@H]1[C@H](OC(=O)/C(C)=C\C)[C@@]23[C@H](O)C[C@]4(C)[C@@](CCC5[C@@]6(C)CC[C@H](O[C@@H]7O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O)[C@H]8O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)C(C)(C)C6CC[C@]54C)(O[C@H]2O)[C@@H]3CC1(C)C,5 +neg,val,20,NEG-C000123,C/C=C(/C)c1c(Cl)c(O)c(C)c2c1Oc1cc(O)c(Cl)c(C)c1C(=O)O2,[M-H]-,240886,240888,393.0302,70,60.0,C/C=C(/C)c1c(Cl)c(O)c(C)c2c1Oc1c(C(=O)O2)c(C)c(Cl)c(O)c1,7 +neg,val,21,NEG-C000124,C/C=C(/C)c1c2c(c(C)c(O)c1C(=O)O)OC(=O)c1c(C)cc(O)cc1O2,[M-H]-,482015,482017,369.09798,119,20.0,C/C=C(/C)c1c(C(=O)O)c(O)c(C)c2c1Oc1c(C(=O)O2)c(C)cc(O)c1,4 +neg,val,22,NEG-C000127,C/C=C(/C=C(C)/C=C/C=C/C=C(\C)C(=O)C12OC1C(O)(CCO)NC2=O)C(=O)OC,[M-H]-,342787,342789,416.17148,54,20.0,C/C=C(/C=C(C)/C=C/C=C/C=C(\C)C(=O)C12OC1C(O)(CCO)NC2=O)C(=O)OC,4 +neg,val,23,NEG-C000131,C/C=C(\C)C(=O)O[C@H]1C[C@@H](OC(C)=O)[C@@]2(C(=O)OC)CO[C@H]3[C@@H](O)[C@@](C)([C@]45O[C@@]4(C)[C@H]4C[C@@H]5O[C@@H]5OC=C[C@@]54O)[C@H]4[C@]1(CO[C@]4(O)C(=O)OC)[C@@H]32,[M-H]-,415242,415244,719.25566,10,15.0,C/C=C(\C)C(=O)O[C@H]1C[C@@H](OC(C)=O)[C@@]2(C(=O)OC)CO[C@H]3[C@@H](O)[C@@](C)([C@]45O[C@@]4(C)[C@H]4C[C@@H]5O[C@@H]5OC=C[C@@]54O)[C@H]4[C@]1(CO[C@]4(O)C(=O)OC)[C@@H]32,4 +neg,val,24,NEG-C000135,C/C=C(\C)C(=O)O[C@H]1[C@H](OC(C)=O)[C@]2(CO)[C@H](O)[C@H](O)[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7OC[C@H](O)[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2CC1(C)C,[M-H]-,426743,426745,1231.57532,15,20.0,C/C=C(\C)C(=O)O[C@H]1[C@H](OC(C)=O)[C@]2(CO)[C@H](O)[C@H](O)[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7OC[C@H](O)[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2CC1(C)C,2 +neg,val,25,NEG-C000140,C/C=C/C1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc(O)cc3)[C@H]2SC1,[M-H]-,214080,214082,388.09727,51,20.0,C/C=C/C1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc(O)cc3)[C@H]2SC1,7 +neg,val,26,NEG-C000141,C/C=C/C1=CC(=O)[C@H](O)[C@H]1O,[M-H]-,501559,501561,153.05572,7,30.0,C/C=C/C1=CC(=O)[C@H](O)[C@H]1O,4 +neg,val,27,NEG-C000148,C/C=C/C=C/C(CC(=O)O)Nc1ccc(C=O)cc1,[M-H]-,97810,97812,258.11357,125,20.0,C/C=C/C=C/C(CC(=O)O)Nc1ccc(C=O)cc1,4 +neg,val,28,NEG-C000154,C/C=C/C=C/C=C/C(=O)N(C)C(C(=O)NC(C)C(=O)N1CCCC1C(N)=O)C(C)C,[M-H]-,346732,346734,417.25073,34,30.0,C/C=C/C=C/C=C/C(=O)N(C)C(C(=O)NC(C)C(=O)N1CCCC1C(N)=O)C(C)C,4 +neg,val,29,NEG-C000156,C/C=C/C=C/C=C/C(=O)O[C@@H]1C=C(CO)C(O)(C(=O)O)[C@@]2(C)CCCC(C)(C)[C@H]12,[M-H]-,360418,360420,403.21261,56,20.0,C/C=C/C=C/C=C/C(=O)O[C@@H]1C=C(CO)C(O)(C(=O)O)[C@@]2(C)CCCC(C)(C)[C@H]12,4 +neg,val,30,NEG-C000163,C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C,[M-H]-,428167,428169,1200.83409,9,20.0,C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C,1 +neg,val,31,NEG-C000171,C/C=C1/[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC(=O)OC[C@H]1O[C@@H](OCCc2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O,[M-H]-,409703,409705,701.22984,9,30.0,C/C=C1/[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC(=O)OC[C@H]1O[C@@H](OCCc2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O,5 +neg,val,32,NEG-C000181,C1CCCN(c2nc3nonc3nc2N2CCCCCC2)CC1,[M-H]-,521253,521255,315.19388,12,60.0,C1CCCN(c2nc3nonc3nc2N2CCCCCC2)CC1,4 +neg,val,33,NEG-C000185,C=C(C(=O)O)C(CCCCCCO)C(=O)O,[M-H]-,18629,18631,229.10815,25,30.0,C=C(C(=O)O)C(CCCCCCO)C(=O)O,4 +neg,val,34,NEG-C000203,C=C(C)C1CCC2(C(=O)OC3OC(COC4OC(CO)C(O)C(O)C4O)C(OC4OC(C)C(O)C(O)C4O)C(O)C3O)CCC3(C(=O)O)C(CCC4C5(C)CCC(=O)C(C)(C)C5CCC43C)C12,[M-H]-,423610,423612,953.47515,4,20.0,C=C(C)C1CCC2(C(=O)OC3OC(COC4OC(CO)C(O)C(O)C4O)C(OC4OC(C)C(O)C(O)C4O)C(O)C3O)CCC3(C(=O)O)C(CCC4C5(C)CCC(=O)C(C)(C)C5CCC43C)C12,1 +neg,val,35,NEG-C000205,C=C(C)C1CC[C@]2(C(=O)O)CC[C@]3(C(=O)O)[C@H](CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]43C)C12,[M-H]-,498222,498224,485.32725,12,20.0,C=C(C)C1CC[C@]2(C(=O)O)CC[C@]3(C(=O)O)[C@H](CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]43C)C12,5 +neg,val,36,NEG-C000208,C=C(C)CSc1nnc2c(n1)[nH]c1ccccc12,[M-H]-,38912,38914,255.07099,86,20.0,C=C(C)CSc1nnc2c(n1)[nH]c1ccccc12,7 +neg,val,37,NEG-C000209,C=C(C)[C@@H](CC=C(C)C)C[C@@]12C[C@@H](CC=C(C)C)C(C)(C)[C@@](CC=C(C)C)(C(=O)/C(=C(\O)c3ccc(O)c(O)c3)C1=O)C2=O,[M-H]-,418224,418226,601.35346,11,45.0,C=C(C)[C@@H](CC=C(C)C)C[C@@]12C[C@@H](CC=C(C)C)C(C)(C)[C@@](CC=C(C)C)(C(=O)/C(=C(\O)c3cc(O)c(O)cc3)C1=O)C2=O,2 +neg,val,38,NEG-C000210,C=C(C)[C@@H]1CC=C2C(=CC[C@]3(C)[C@@H]([C@@H](CCC=C(C)C)C(=O)O)[C@H](O)C[C@@]23C)[C@@]1(C)CCC(=O)O,[M-H]-,407192,407194,483.3116,5,60.0,C=C(C)[C@@H]1CC=C2C(=CC[C@]3(C)[C@@H]([C@@H](CCC=C(C)C)C(=O)O)[C@H](O)C[C@@]23C)[C@@]1(C)CCC(=O)O,5 +neg,val,39,NEG-C000219,C=C(C)[C@H](CC=C(C)C)Cc1c(O)cc(OC)c2c1O[C@H](c1ccc(O)cc1O)[C@@H](O)C2=O,[M-H]-,387643,387645,453.19188,95,20.0,C=C(C)[C@H](CC=C(C)C)Cc1c2O[C@H](c3c(O)cc(O)cc3)[C@@H](O)C(=O)c2c(OC)cc1O,7 +neg,val,40,NEG-C000221,C=C(C)[C@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(CCC4[C@@]5(C)CCC(=O)C(C)(C)C5CC[C@]43C)C12,[M-H]-,407322,407324,453.33742,5,20.0,C=C(C)[C@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(CCC4[C@@]5(C)CCC(=O)C(C)(C)C5CC[C@]43C)C12,3 +neg,val,41,NEG-C000227,C=C(CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)O,[M-H]-,18655,18657,277.09289,18,20.0,C=C(CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)O,4 +neg,val,42,NEG-C000229,C=C(CC[C@@H](C(=O)O)[C@H]1[C@H](O)C[C@@]2(C)C3=CC[C@@H](C(=C)C)[C@](C)(CCC(=O)O)C3=CC[C@]12C)C(C)C,[M-H]-,409898,409900,497.32725,7,20.0,C=C(CC[C@@H](C(=O)O)[C@H]1[C@H](O)C[C@@]2(C)C3=CC[C@@H](C(=C)C)[C@](C)(CCC(=O)O)C3=CC[C@]12C)C(C)C,4 +neg,val,43,NEG-C000236,C=C(Oc1cc(C(=O)OCC2OC(n3ccc(=O)[nH]c3=O)C(OC(C)=O)C2OC(=O)c2c(C)cc(O)cc2OC)ccc1O)C(=O)O,[M-H]-,405511,405513,655.14169,57,60.0,C=C(Oc1c(O)ccc(C(=O)OCC2OC(n3ccc(=O)[nH]c3=O)C(OC(C)=O)C2OC(=O)c2c(OC)cc(O)cc2C)c1)C(=O)O,7 +neg,val,44,NEG-C000244,C=C1C(=O)OC2CC3(C)C(O)C(=O)C=C(C)C3CC12,[M-H]-,101626,101628,261.11323,3,20.0,C=C1C(=O)OC2CC3(C)C(O)C(=O)C=C(C)C3CC12,1 +neg,val,45,NEG-C000248,C=C1C(=O)O[C@@H]2C/C(C)=C\C(=O)/C=C(\C)[C@@H](OC(=O)/C(C)=C\C)[C@H](O)[C@@H]12,[M-H]-,294032,294034,359.15001,13,60.0,C=C1C(=O)O[C@@H]2C/C(C)=C\C(=O)/C=C(\C)[C@@H](OC(=O)/C(C)=C\C)[C@H](O)[C@@H]12,4 +neg,val,46,NEG-C000257,C=C1C(O)CC2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3OC(=O)/C=C/c3ccc(O)cc3)C12,[M-H]-,379224,379226,519.1508,36,30.0,C=C1C(O)CC2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3OC(=O)/C=C/c3ccc(O)cc3)C12,4 +neg,val,47,NEG-C000270,C=C1CC2C(C)(CCC(=O)O)C(C(C)(C)O)CCC2(C)C2(C(=O)OC)C(=O)C(C)(O)C(=O)C12C,[M-H]-,389644,389646,477.24939,48,45.0,C=C1CC2C(C)(CCC(=O)O)C(C(C)(C)O)CCC2(C)C2(C(=O)OC)C(=O)C(C)(O)C(=O)C12C,4 +neg,val,48,NEG-C000277,C=C1CCC2C(C)(C)CC(O)CC2(C)C1CCC(C)CC(=O)O,[M-H]-,485237,485239,321.24352,5,60.0,C=C1CCC2C(C)(C)CC(O)CC2(C)C1CCC(C)CC(=O)O,3 +neg,val,49,NEG-C000283,C=C1CCO[C@]2([C@@H](O)[C@@](C)(O)COC(=O)c3ccccc3)NC(=O)[C@@]1(O)NC2=O,[M-H]-,259453,259455,405.13034,17,15.0,C=C1CCO[C@]2([C@@H](O)[C@@](C)(O)COC(=O)c3ccccc3)NC(=O)[C@@]1(O)NC2=O,7 +neg,val,50,NEG-C000287,C=C1CC[C@@H]2[C@](C)(COC(=O)CCC(=O)O)[C@H](OC(=O)CCC(=O)O)CC[C@@]2(C)[C@@H]1/C=C/C1=CCOC1=O,[M-H]-,400243,400245,531.22357,8,30.0,C=C1CC[C@@H]2[C@](C)(COC(=O)CCC(=O)O)[C@H](OC(=O)CCC(=O)O)CC[C@@]2(C)[C@@H]1/C=C/C1=CCOC1=O,7 +neg,val,51,NEG-C000288,C=C1CC[C@H]2[C@@H](/C=C(/C)C(=O)[C@@]3(O)C[C@H](C)[C@H](O)[C@@H]3[C@H]1O)C2(C)C,[M-H]-,301428,301430,333.20713,12,20.0,C=C1CC[C@H]2[C@@H](/C=C(/C)C(=O)[C@@]3(O)C[C@H](C)[C@H](O)[C@@H]3[C@H]1O)C2(C)C,1 +neg,val,52,NEG-C000293,C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]2CC[C@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3,[M-H]-,418503,418505,803.37069,3,20.0,C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]2CC[C@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3,0 +neg,val,53,NEG-C000299,C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O,[M-H]-,299721,299723,331.19148,3,20.0,C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O,5 +neg,val,54,NEG-C000304,C=C1[C@@H](C)[C@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@]23C(=O)C=CC(=O)[C@H](O)/C(C)=C\[C@@H](C)CC=C[C@H]3[C@@H]1O,[M-H]-,410641,410643,527.25515,11,20.0,C=C1[C@@H](C)[C@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@]23C(=O)C=CC(=O)[C@H](O)/C(C)=C\[C@@H](C)CC=C[C@H]3[C@@H]1O,4 +neg,val,55,NEG-C000318,C=CC(=O)N1CCC([C@@H]2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1,[M-H]-,392816,392818,470.21976,4,45.0,C=CC(=O)N1CCC([C@@H]2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1,3 +neg,val,56,NEG-C000320,C=CC(=O)N1CCC[C@@H](n2nc(-c3cccc(C(=O)Nc4ccc(C(C)C)c(C)c4)c3)c3c(N)ncnc32)C1,[M-H]-,406118,406120,522.2623,26,60.0,C=CC(=O)N1CCC[C@@H](n2nc(-c3cc(C(=O)Nc4cc(C)c(C(C)C)cc4)ccc3)c3c(N)ncnc32)C1,5 +neg,val,57,NEG-C000322,C=CC(=O)N1CCN(C(=O)CNc2cc(I)c(Cl)cc2O)CC1,[M-H]-,95038,95040,447.99304,13,20.0,C=CC(=O)N1CCN(C(=O)CNc2cc(I)c(Cl)cc2O)CC1,7 +neg,val,58,NEG-C000330,C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1,[M-H]-,366090,366092,484.15572,42,20.0,C=CC(=O)Nc1c(OCCCN2CCOCC2)cc2ncnc(Nc3cc(Cl)c(F)cc3)c2c1,9 +neg,val,59,NEG-C000336,C=CC(=O)Nc1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1,[M-H]-,361720,361722,447.10296,4,15.0,C=CC(=O)Nc1cc2c(cc1)ncnc2Nc1cc(Cl)c(OCc2cc(F)ccc2)cc1,4 +neg,val,60,NEG-C000338,C=CC(=O)Nc1cccc(-c2cccc3cnc(Nc4ccc(N5CCN(CCO)CC5)c(F)c4F)nc23)c1,[M-H]-,402209,402211,529.2169,3,20.0,C=CC(=O)Nc1cccc(-c2cccc3cnc(Nc4c(F)c(F)c(N5CCN(CCO)CC5)cc4)nc23)c1,4 +neg,val,61,NEG-C000349,C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2Cl)c1,[M-H]-,366268,366270,463.16548,65,20.0,C=CC(=O)Nc1cc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2Cl)ccc1,4 +neg,val,62,NEG-C000354,C=CC(C)(C)c1[nH]c2ccccc2c1C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O,[M-H]-,552118,552120,439.21395,21,30.0,C=CC(C)(C)c1c(C[C@@H]2NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC2=O)c2ccccc2[nH]1,4 +neg,val,63,NEG-C000356,C=CC(C)(C)c1c2c(c(O)c3ccc(=O)oc13)C=CC(C)(C)O2,[M-H]-,254543,254545,311.12888,83,45.0,C=CC(C)(C)c1c2oc(=O)ccc2c(O)c2c1OC(C)(C)C=C2,7 +neg,val,64,NEG-C000358,C=CC(C)(C)c1cc(/C=C/C(=O)c2ccc(OC)cc2)c(O)cc1O,[M-H]-,487123,487125,337.14453,101,20.0,C=CC(C)(C)c1c(O)cc(O)c(/C=C/C(=O)c2ccc(OC)cc2)c1,7 +neg,val,65,NEG-C000366,C=CC(C)(O)CC/C=C(\C)C(=O)OC1CC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(COC7OCC(O)C(O)C7O)C(O)C(OC7OCC(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6OC6OCC(O)C(O)C6O)C(C)(C)C5CCC43C)C2CC1(C)C,[M-H]-,557332,557334,1357.67979,5,60.0,C=CC(C)(O)CC/C=C(\C)C(=O)OC1CC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(COC7OCC(O)C(O)C7O)C(O)C(OC7OCC(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6OC6OCC(O)C(O)C6O)C(C)(C)C5CCC43C)C2CC1(C)C,5 +neg,val,66,NEG-C000373,C=CC1(C)C=C2C(=O)CC3C(C)(C)CCCC3(C(=O)O)C2(O)CC1,[M-H]-,299739,299741,331.19148,5,20.0,C=CC1(C)C=C2C(=O)CC3C(C)(C)CCCC3(C(=O)O)C2(O)CC1,4 +neg,val,67,NEG-C000383,C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)O)C1CC(=O)O,[M-H]-,149920,149922,389.10894,41,60.0,C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)O)C1CC(=O)O,7 +neg,val,68,NEG-C000387,C=CC1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)C1CC(=O)O,[M-H]-,193870,193872,403.12459,31,60.0,C=CC1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)C1CC(=O)O,4 +neg,val,69,NEG-C000395,C=CCCC(=O)Nc1nc(-c2ccc(NS(C)(=O)=O)cc2)cs1,[M-H]-,458322,458324,350.06386,14,20.0,C=CCCC(=O)Nc1nc(-c2ccc(NS(C)(=O)=O)cc2)cs1,7 +neg,val,70,NEG-C000410,C=CCN1CCCC1CNC(=O)c1cc2[nH]nnc2cc1OC,[M-H]-,146504,146506,314.16225,56,60.0,C=CCN1CCCC1CNC(=O)c1cc2c(cc1OC)nn[nH]2,7 +neg,val,71,NEG-C000412,C=CCNC(=O)CNC(=O)c1cccc(-n2ccnc2SC)c1,[M-H]-,135491,135493,329.10777,40,20.0,C=CCNC(=O)CNC(=O)c1cc(-n2ccnc2SC)ccc1,4 +neg,val,72,NEG-C000417,C=CCNc1ncnc2ccc(Br)cc12,[M-H]-,10033,10035,261.99853,3,20.0,C=CCNc1c2cc(Br)ccc2ncn1,1 +neg,val,73,NEG-C000421,C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,[M-H]-,556486,556488,802.4747,11,60.0,C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,7 +neg,val,74,NEG-C000432,C=CCc1cccc(CNc2nc3ccccc3n2CCC)c1O,[M-H]-,289245,289247,320.17684,9,15.0,C=CCc1c(O)c(CNc2nc3ccccc3n2CCC)ccc1,4 +neg,val,75,NEG-C000433,C=CCn1c(=O)c2ccccc2n2c(SCC(=O)O)nnc12,[M-H]-,58233,58235,315.05574,139,20.0,C=CCn1c(=O)c2ccccc2n2c(SCC(=O)O)nnc12,4 +neg,val,76,NEG-C000441,C=C[C@@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)O)[C@H]1CCOC(=O)/C=C/c1ccc(O)c(O)c1,[M-H]-,380390,380392,537.16136,11,60.0,C=C[C@@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)O)[C@H]1CCOC(=O)/C=C/c1cc(O)c(O)cc1,7 +neg,val,77,NEG-C000444,C=C[C@H](O)CC(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,[M-H]-,18812,18814,388.03776,36,60.0,C=C[C@H](O)CC(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,7 +neg,val,78,NEG-C000473,CC(/C=C/[C@@]1(C)[C@H](C)CCC(=O)[C@@H]1C)=C\Cc1c(O)cc(C)c(C=O)c1O,[M-H]-,359502,359504,369.20713,11,20.0,CC(/C=C/[C@@]1(C)[C@H](C)CCC(=O)[C@@H]1C)=C\Cc1c(O)cc(C)c(C=O)c1O,6 +neg,val,79,NEG-C000492,CC(=O)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1,[M-H]-,504861,504863,255.03869,13,20.0,CC(=O)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1,7 +neg,val,80,NEG-C000499,CC(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)C1c1ccc2c(c1)OCO2,[M-H]-,292847,292849,387.15616,19,20.0,CC(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)C1c1cc2c(cc1)OCO2,6 +neg,val,81,NEG-C000500,CC(=O)C1=C(O)C(=O)N(CCCOC(C)C)C1c1ccccc1,[M-H]-,229896,229898,316.15543,56,20.0,CC(=O)C1=C(O)C(=O)N(CCCOC(C)C)C1c1ccccc1,7 +neg,val,82,NEG-C000527,CC(=O)N(CC(C)C)c1nc(C)c(C(=O)NCCc2c[nH]c3ccccc23)s1,[M-H]-,321945,321947,397.17037,16,20.0,CC(=O)N(CC(C)C)c1nc(C)c(C(=O)NCCc2c[nH]c3ccccc23)s1,4 +neg,val,83,NEG-C000548,CC(=O)N1CCC(C(=O)Nc2cnn(CC3CCOCC3)c2)CC1,[M-H]-,195971,195973,333.19322,4,20.0,CC(=O)N1CCC(C(=O)Nc2cn(CC3CCOCC3)nc2)CC1,9 +neg,val,84,NEG-C000555,CC(=O)N1CCC(C)(C(=O)O)C1,[M-H]-,501624,501626,170.08227,16,20.0,CC(=O)N1CCC(C)(C(=O)O)C1,7 +neg,val,85,NEG-C000570,CC(=O)N1CCCC(O)(C(=O)O)C1,[M-H]-,436021,436023,186.07718,65,20.0,CC(=O)N1CCCC(O)(C(=O)O)C1,7 +neg,val,86,NEG-C000574,CC(=O)N1CCCCC1CC(=O)O,[M-H]-,442881,442883,184.09792,10,30.0,CC(=O)N1CCCCC1CC(=O)O,4 +neg,val,87,NEG-C000576,CC(=O)N1CCCN(C(=O)Nc2ccncc2C)CC1,[M-H]-,75698,75700,275.15135,16,20.0,CC(=O)N1CCCN(C(=O)Nc2c(C)cncc2)CC1,4 +neg,val,88,NEG-C000589,CC(=O)N1CCN(c2cccc(C(=O)O)n2)CC12CCCCC2,[M-H]-,190010,190012,316.16667,9,20.0,CC(=O)N1CCN(c2cccc(C(=O)O)n2)CC12CCCCC2,4 +neg,val,89,NEG-C000590,CC(=O)N1CCN(c2ccccc2CNC(=O)c2c(-c3ccccc3Cl)noc2C)CC1,[M-H]-,548882,548884,451.15424,3,20.0,CC(=O)N1CCN(c2ccccc2CNC(=O)c2c(C)onc2-c2ccccc2Cl)CC1,0 +neg,val,90,NEG-C000594,CC(=O)N1CCc2cc(NC(=O)Nc3cccc4ccccc34)ccc21,[M-H]-,306973,306975,344.14045,7,15.0,CC(=O)N1CCc2cc(NC(=O)Nc3cccc4ccccc34)ccc21,7 +neg,val,91,NEG-C000598,CC(=O)N1CCc2ccc(NC(=O)NCc3cccs3)cc2C1,[M-H]-,523988,523990,328.11252,27,20.0,CC(=O)N1CCc2ccc(NC(=O)NCc3cccs3)cc2C1,5 +neg,val,92,NEG-C000600,CC(=O)N1CCc2ccc(NC(=O)c3ccc(OC(C)C)cc3)cc21,[M-H]-,483251,483253,337.15577,28,20.0,CC(=O)N1CCc2ccc(NC(=O)c3ccc(OC(C)C)cc3)cc21,4 +neg,val,93,NEG-C000611,CC(=O)N1C[C@H](O)C[C@@H]1C(=O)O,[M-H]-,431612,431614,172.06153,38,20.0,CC(=O)N1C[C@H](O)C[C@@H]1C(=O)O,4 +neg,val,94,NEG-C000638,CC(=O)NC(Cc1c[nH]c2cc(F)ccc12)C(=O)N1CCC(CO)C1,[M-H]-,223914,223916,346.15724,17,20.0,CC(=O)NC(Cc1c[nH]c2c1ccc(F)c2)C(=O)N1CCC(CO)C1,7 +neg,val,95,NEG-C000639,CC(=O)NC(Cc1c[nH]c2cc(F)ccc12)C(=O)Nc1cc(CC(C)(C)C)[nH]n1,[M-H]-,321463,321465,398.19978,19,30.0,CC(=O)NC(Cc1c[nH]c2c1ccc(F)c2)C(=O)Nc1n[nH]c(CC(C)(C)C)c1,7 +neg,val,96,NEG-C000654,CC(=O)NC1=NN(C(C)=O)C(C)(c2ccc(Cl)s2)S1,[M-H]-,12559,12561,315.99867,6,60.0,CC(=O)NC1=NN(C(C)=O)C(C)(c2ccc(Cl)s2)S1,12 +neg,val,97,NEG-C000665,CC(=O)NC1CCN(C(=O)c2ccc3nc[nH]c3c2)C1,[M-H]-,510062,510064,271.12005,27,60.0,CC(=O)NC1CCN(C(=O)c2cc3c(cc2)nc[nH]3)C1,3 +neg,val,98,NEG-C000667,CC(=O)NCC(=O)N1CCC(c2ccccc2F)S(=O)(=O)CC1,[M-H]-,102482,102484,341.09768,6,15.0,CC(=O)NCC(=O)N1CCC(c2ccccc2F)S(=O)(=O)CC1,4 +neg,val,99,NEG-C000669,CC(=O)NCC(=O)N1[C@@H]2CC[C@H]1c1ccc(Nc3ncc(C(F)(F)F)c(NC4CCC4)n3)cc12,[M-H]-,492393,492395,473.19183,42,20.0,CC(=O)NCC(=O)N1[C@@H]2CC[C@H]1c1c2cc(Nc2ncc(C(F)(F)F)c(NC3CCC3)n2)cc1,4 +neg,val,100,NEG-C000671,CC(=O)NCC(=O)NCc1sc(-c2ccccc2C)nc1C,[M-H]-,138059,138061,316.11252,20,30.0,CC(=O)NCC(=O)NCc1sc(-c2ccccc2C)nc1C,4 +neg,val,101,NEG-C000678,CC(=O)NCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O,[M-H]-,17656,17658,267.10988,9,60.0,CC(=O)NCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O,4 +neg,val,102,NEG-C000682,CC(=O)NCCCNC(=O)C1CSCN1C(=O)C(C)(C)C,[M-H]-,79558,79560,314.15439,13,20.0,CC(=O)NCCCNC(=O)C1CSCN1C(=O)C(C)(C)C,4 +neg,val,103,NEG-C000689,CC(=O)NCc1ccc(C(=O)N2CCCC2C(=O)Nc2nccs2)cc1,[M-H]-,219248,219250,371.11834,14,60.0,CC(=O)NCc1ccc(C(=O)N2CCCC2C(=O)Nc2nccs2)cc1,5 +neg,val,104,NEG-C000696,CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2C(=O)O)cc1,[M-H]-,121301,121303,361.04998,6,15.0,CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2C(=O)O)cc1,12 +neg,val,105,NEG-C000704,CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)Nc1ccc2c(C)cc(=O)oc2c1,[M-H]-,372132,372134,485.25179,18,20.0,CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)Nc1cc2c(cc1)c(C)cc(=O)o2,4 +neg,val,106,NEG-C000710,CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O,[M-H]-,411440,411442,712.30601,7,20.0,CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O,7 +neg,val,107,NEG-C000712,CC(=O)N[C@@H](CSC(C)=O)C(=O)O,[M-H]-,431697,431699,204.0336,27,20.0,CC(=O)N[C@@H](CSC(C)=O)C(=O)O,4 +neg,val,108,NEG-C000719,CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O,[M-H]-,435389,435391,196.07277,34,30.0,CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O,7 +neg,val,109,NEG-C000721,CC(=O)N[C@@H]1CCC[C@H](C(=O)Nc2cc(-c3cnn4c3CC(C)(C)C4)c(Cl)cn2)C1,[M-H]-,342817,342819,428.18588,5,30.0,CC(=O)N[C@@H]1CCC[C@H](C(=O)Nc2ncc(Cl)c(-c3c4CC(C)(C)Cn4nc3)c2)C1,7 +neg,val,110,NEG-C000729,CC(=O)N[C@H]1[C@@H](OCc2ccccc2)O[C@H](CO)[C@H](O)[C@@H]1O,[M-H]-,109760,109762,310.12961,34,20.0,CC(=O)N[C@H]1[C@@H](OCc2ccccc2)O[C@H](CO)[C@H](O)[C@@H]1O,4 +neg,val,111,NEG-C000730,CC(=O)N[C@H]1[C@H](O[C@@H]2O[C@@H](C[C@@H](O)[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)[C@H](O)[C@H](O)[C@H]2NC(=O)/C=C/CCCCCCCCCCC(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O,[M-H]-,419259,419261,843.42446,6,60.0,CC(=O)N[C@H]1[C@H](O[C@@H]2O[C@@H](C[C@@H](O)[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)[C@H](O)[C@H](O)[C@H]2NC(=O)/C=C/CCCCCCCCCCC(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O,3 +neg,val,112,NEG-C000732,CC(=O)N[C@H]1[C@H](O[C@H]2CC[C@]3(C)C4CC=C5[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)[C@H](O)C[C@@]5(C)[C@]4(C)CC[C@H]3C2(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O,[M-H]-,418531,418533,674.42736,29,20.0,CC(=O)N[C@H]1[C@H](O[C@H]2CC[C@]3(C)C4CC=C5[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)[C@H](O)C[C@@]5(C)[C@]4(C)CC[C@H]3C2(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O,3 +neg,val,113,NEG-C000743,CC(=O)Nc1c(I)c(C(=O)O)c(I)c(N(C)C(C)=O)c1I,[M-H]-,22591,22593,626.77802,11,20.0,CC(=O)Nc1c(I)c(N(C)C(C)=O)c(I)c(C(=O)O)c1I,4 +neg,val,114,NEG-C000746,CC(=O)Nc1c(OCc2cncn2C)n(C)c2c(C)cccc12,[M-H]-,180794,180796,311.15135,6,20.0,CC(=O)Nc1c(OCc2cncn2C)n(C)c2c(C)cccc12,4 +neg,val,115,NEG-C000767,CC(=O)Nc1cc(S(=O)(=O)NC(CC(C)C)C(=O)O)ccc1C,[M-H]-,514741,514743,341.11767,125,20.0,CC(=O)Nc1c(C)ccc(S(=O)(=O)NC(CC(C)C)C(=O)O)c1,7 +neg,val,116,NEG-C000768,CC(=O)Nc1ccc(-c2cc(C(=O)c3ccccc3)sc2N2CCOCC2)cc1,[M-H]-,350974,350976,405.12784,32,20.0,CC(=O)Nc1ccc(-c2c(N3CCOCC3)sc(C(=O)c3ccccc3)c2)cc1,4 +neg,val,117,NEG-C000775,CC(=O)Nc1ccc(C(=O)N(C)C2(C(=O)Nc3c(C)cccc3C)CCCCC2)cc1,[M-H]-,380648,380650,420.22927,5,20.0,CC(=O)Nc1ccc(C(=O)N(C)C2(C(=O)Nc3c(C)cccc3C)CCCCC2)cc1,4 +neg,val,118,NEG-C000784,CC(=O)Nc1ccc(C(=O)NCc2ccc(C3CC3)nc2)cc1,[M-H]-,473782,473784,308.14045,10,45.0,CC(=O)Nc1ccc(C(=O)NCc2ccc(C3CC3)nc2)cc1,5 +neg,val,119,NEG-C000796,CC(=O)Nc1ccc(C)c(S(=O)(=O)N(C)CC(=O)O)c1,[M-H]-,29636,29638,299.07072,8,20.0,CC(=O)Nc1cc(S(=O)(=O)N(C)CC(=O)O)c(C)cc1,7 +neg,val,120,NEG-C000797,CC(=O)Nc1ccc(C2(C(=O)NCc3ccc(F)c(Cl)c3)CCC2)cc1,[M-H]-,482320,482322,373.11246,3,60.0,CC(=O)Nc1ccc(C2(C(=O)NCc3ccc(F)c(Cl)c3)CCC2)cc1,7 +neg,val,121,NEG-C000816,CC(=O)Nc1ccc(NC(=O)Cn2c3c(c(=O)n(C4CCCCC4)c2=O)CCC3)cc1,[M-H]-,357945,357947,423.20378,15,45.0,CC(=O)Nc1ccc(NC(=O)Cn2c3c(CCC3)c(=O)n(C3CCCCC3)c2=O)cc1,7 +neg,val,122,NEG-C000818,CC(=O)Nc1ccc(NC(=O)c2ccc(NC(N)=O)cc2)cc1,[M-H]-,128171,128173,311.11496,38,20.0,CC(=O)Nc1ccc(NC(=O)c2ccc(NC(N)=O)cc2)cc1,4 +neg,val,123,NEG-C000819,CC(=O)Nc1ccc(NC(=O)c2cccc3ncn(C)c23)cc1,[M-H]-,466863,466865,307.12005,17,60.0,CC(=O)Nc1ccc(NC(=O)c2c3c(ccc2)ncn3C)cc1,4 +neg,val,124,NEG-C000822,CC(=O)Nc1ccc(NC(=S)Nc2ccc(F)cc2)cc1,[M-H]-,87717,87719,302.07689,76,20.0,CC(=O)Nc1ccc(NC(=S)Nc2ccc(F)cc2)cc1,7 +neg,val,125,NEG-C000824,CC(=O)Nc1ccc(Nc2cc(C3CCC3)nc(C3CC3)n2)cc1,[M-H]-,259624,259626,321.17208,81,20.0,CC(=O)Nc1ccc(Nc2cc(C3CCC3)nc(C3CC3)n2)cc1,15 +neg,val,126,NEG-C000830,CC(=O)Nc1ccc(Oc2ccc(NC(C)=O)cc2O)cc1,[M-H]-,127586,127588,299.10373,43,45.0,CC(=O)Nc1ccc(Oc2ccc(NC(C)=O)cc2O)cc1,4 +neg,val,127,NEG-C000832,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)N3CCCCCC3)CC2)cc1,[M-H]-,532106,532108,443.14284,13,20.0,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)N3CCCCCC3)CC2)cc1,3 +neg,val,128,NEG-C000833,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3cnn4c(C)nnc4c3)CC2)cc1,[M-H]-,222557,222559,414.13538,11,45.0,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3cnn4c(C)nnc4c3)CC2)cc1,4 +neg,val,129,NEG-C000840,CC(=O)Nc1ccc(S(=O)(=O)NNC(=O)C2CCCCC2)cc1,[M-H]-,108854,108856,338.118,7,30.0,CC(=O)Nc1ccc(S(=O)(=O)NNC(=O)C2CCCCC2)cc1,7 +neg,val,130,NEG-C000844,CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C(=O)c3ccccc3)cc2)cc1,[M-H]-,305503,305505,393.09145,81,60.0,CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C(=O)c3ccccc3)cc2)cc1,5 +neg,val,131,NEG-C000847,CC(=O)Nc1ccc(S(=O)(=O)n2cnc3cc(C)c(C)cc32)cc1,[M-H]-,167973,167975,342.09179,66,20.0,CC(=O)Nc1ccc(S(=O)(=O)n2cnc3cc(C)c(C)cc32)cc1,7 +neg,val,132,NEG-C000856,CC(=O)Nc1cccc(-c2nc(-c3ccc4c(c3)oc(=O)n4C(C)C)no2)c1C,[M-H]-,309173,309175,391.14118,10,60.0,CC(=O)Nc1cccc(-c2nc(-c3ccc4c(c3)oc(=O)n4C(C)C)no2)c1C,4 +neg,val,133,NEG-C000863,CC(=O)Nc1cccc(C(C)NCc2cnc3n2CCC3)c1,[M-H]-,187388,187390,297.17208,5,20.0,CC(=O)Nc1cccc(C(C)NCc2cnc3CCCn23)c1,4 +neg,val,134,NEG-C000878,CC(=O)Nc1cccc(Oc2nc(C)nc3sc4c(c23)CCC4)c1,[M-H]-,207187,207189,338.09687,56,20.0,CC(=O)Nc1cccc(Oc2nc(C)nc3sc4c(c23)CCC4)c1,4 +neg,val,135,NEG-C000882,CC(=O)Nc1cccc2c1ccn2CC(=O)O,[M-H]-,24310,24312,231.07752,33,15.0,CC(=O)Nc1c2ccn(CC(=O)O)c2ccc1,7 +neg,val,136,NEG-C000894,CC(=O)Nc1cnn(C2CCN(C(=O)c3cc(C)cs3)C2)c1,[M-H]-,100302,100304,317.10777,8,30.0,CC(=O)Nc1cnn(C2CCN(C(=O)c3cc(C)cs3)C2)c1,4 +neg,val,137,NEG-C000898,CC(=O)Nc1nc(-c2cccc(NS(=O)(=O)c3cccc4c(N(C)C)cccc34)c2)cs1,[M-H]-,351341,351343,465.10606,80,20.0,CC(=O)Nc1nc(-c2cc(NS(=O)(=O)c3c4cccc(N(C)C)c4ccc3)ccc2)cs1,4 +neg,val,138,NEG-C000923,CC(=O)OC(C)(C)C(=O)Nc1cc2c(cc1F)N(C)S(=O)(=O)N2C,[M-H]-,71309,71311,358.08784,7,15.0,CC(=O)OC(C)(C)C(=O)Nc1cc2c(cc1F)N(C)S(=O)(=O)N2C,4 +neg,val,139,NEG-C000929,CC(=O)OC(CCCCCCCCCC(C)O)Cc1cc(O)cc(O)c1,[M-H]-,327292,327294,365.23335,13,20.0,CC(=O)OC(CCCCCCCCCC(C)O)Cc1cc(O)cc(O)c1,4 +neg,val,140,NEG-C000930,CC(=O)OC(CCCCCCCCCC(C)O)Cc1cc(O)cc(O)c1C(=O)O,[M-H]-,346938,346940,409.22318,115,20.0,CC(=O)OC(CCCCCCCCCC(C)O)Cc1c(C(=O)O)c(O)cc(O)c1,4 +neg,val,141,NEG-C000940,CC(=O)OC1C(O)C2C(C)C3=CC(=O)OC3(O)CC2C2(C)CCCC(C)(CO)C12,[M-H]-,346387,346389,407.20753,24,45.0,CC(=O)OC1C(O)C2C(C)C3=CC(=O)OC3(O)CC2C2(C)CCCC(C)(CO)C12,4 +neg,val,142,NEG-C000947,CC(=O)OC1CC(O)(C(C)C)C2C(OC(=O)c3ccc(O)cc3)C=C(C)C(=O)CC12C,[M-H]-,370831,370833,429.19188,85,20.0,CC(=O)OC1CC(O)(C(C)C)C2C(OC(=O)c3ccc(O)cc3)C=C(C)C(=O)CC12C,7 +neg,val,143,NEG-C000958,CC(=O)OCC1(O)CCC2C(COC3OC(CO)C(O)C(O)C3OC(=O)/C=C/c3ccc(O)cc3)=COC(OC(=O)CC(C)C)C21,[M-H]-,411267,411269,649.25018,82,20.0,CC(=O)OCC1(O)CCC2C(COC3OC(CO)C(O)C(O)C3OC(=O)/C=C/c3ccc(O)cc3)=COC(OC(=O)CC(C)C)C21,4 +neg,val,144,NEG-C000972,CC(=O)OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](OC(=O)/C=C/c3ccccc3)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,[M-H]-,359453,359455,513.16136,12,20.0,CC(=O)OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](OC(=O)/C=C/c3ccccc3)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,2 +neg,val,145,NEG-C000974,CC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)[C@@H]3[C@@H](O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1[C@@H](C)[C@H](C)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@]4(C)O,[M-H]-,555056,555058,718.23526,11,30.0,CC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)[C@@H]3[C@@H](O)[C@@]14O[C@@]3(C)COC(=O)c1c(nccc1)[C@@H](C)[C@H](C)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@]4(C)O,4 +neg,val,146,NEG-C000988,CC(=O)O[C@@H]1[C@@H](O)[C@H](C)O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)cc(O)c3c2=O)[C@@H]1O,[M-H]-,402926,402928,619.16684,5,60.0,CC(=O)O[C@@H]1[C@@H](O)[C@H](C)O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)cc(O)c3c2=O)[C@@H]1O,4 +neg,val,147,NEG-C000993,CC(=O)O[C@@H]1[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](OC(=O)[C@]23CCC(C)(C)C[C@H]2C2=CCC4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(C(=O)O)C5CC[C@@]4(C)[C@]2(C)CC3)O[C@@H]1C,[M-H]-,426110,426112,1143.52289,11,45.0,CC(=O)O[C@@H]1[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](OC(=O)[C@]23CCC(C)(C)C[C@H]2C2=CCC4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(C(=O)O)C5CC[C@@]4(C)[C@]2(C)CC3)O[C@@H]1C,3 +neg,val,148,NEG-C001016,CC(=O)Oc1c[nH]c2ccc(Br)c(Cl)c12,[M-H]-,6616,6618,285.92759,8,60.0,CC(=O)Oc1c[nH]c2c1c(Cl)c(Br)cc2,4 +neg,val,149,NEG-C001017,CC(=O)Oc1cc(O)c(I)c2oc(C)cc(=O)c12,[M-H]-,35284,35286,358.9422,58,20.0,CC(=O)Oc1c2c(=O)cc(C)oc2c(I)c(O)c1,7 +neg,val,150,NEG-C001019,CC(=O)Oc1ccc(C)cc1NC(=O)CC1SC(NN=C2CCCCC2)=NC1=O,[M-H]-,539959,539961,415.14455,11,15.0,CC(=O)Oc1c(NC(=O)CC2SC(NN=C3CCCCC3)=NC2=O)cc(C)cc1,7 +neg,val,151,NEG-C001020,CC(=O)Oc1ccc(NC(=O)CCC2CCCCC2)c(C(=O)O)c1,[M-H]-,230000,230002,332.15035,5,20.0,CC(=O)Oc1ccc(NC(=O)CCC2CCCCC2)c(C(=O)O)c1,7 +neg,val,152,NEG-C001033,CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O,[M-H]-,386105,386107,496.16131,14,60.0,CC(=O)[C@]1(O)Cc2c(c(O)c3C(=O)c4ccccc4C(=O)c3c2O)[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1,4 +neg,val,153,NEG-C001036,CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(CCCCNC(=O)COc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cn3)nc2n(C2CCCC2)c1=O,[M-H]-,421569,421571,831.35838,29,20.0,CC(=O)c1c(C)c2cnc(Nc3ncc(N4CCN(CCCCNC(=O)COc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cc3)nc2n(C2CCCC2)c1=O,4 +neg,val,154,NEG-C001041,CC(=O)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,[M-H]-,40432,40434,258.08841,11,60.0,CC(=O)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,7 +neg,val,155,NEG-C001042,CC(=O)c1c(NNS(=O)(=O)c2ccc(C)cc2)oc(C)cc1=O,[M-H]-,93906,93908,335.07072,88,20.0,CC(=O)c1c(NNS(=O)(=O)c2ccc(C)cc2)oc(C)cc1=O,7 +neg,val,156,NEG-C001049,CC(=O)c1c(O)cc(O)cc1O,[M-H]-,438613,438615,167.03498,11,20.0,CC(=O)c1c(O)cc(O)cc1O,12 +neg,val,157,NEG-C001051,CC(=O)c1c(O)cc2c(c1C)C(=O)CC(O)C2,[M-H]-,42657,42659,233.08193,118,20.0,CC(=O)c1c(O)cc2CC(O)CC(=O)c2c1C,7 +neg,val,158,NEG-C001055,CC(=O)c1cc(C(=O)N[C@@H](C)Cn2ccc(-c3ccc(C#N)c(Cl)c3)n2)[nH]n1,[M-H]-,243049,243051,395.10287,15,30.0,CC(=O)c1n[nH]c(C(=O)N[C@@H](C)Cn2ccc(-c3cc(Cl)c(C#N)cc3)n2)c1,7 +neg,val,159,NEG-C001068,CC(=O)c1ccc(NC(=O)C2Cc3ccc(Cl)cc3C(=O)O2)cc1,[M-H]-,199923,199925,342.05386,6,15.0,CC(=O)c1ccc(NC(=O)C2Cc3ccc(Cl)cc3C(=O)O2)cc1,7 +neg,val,160,NEG-C001075,CC(=O)c1ccc(NS(C)(=O)=O)c(Oc2ccc(F)cc2F)c1,[M-H]-,456185,456187,340.04606,28,30.0,CC(=O)c1cc(Oc2c(F)cc(F)cc2)c(NS(C)(=O)=O)cc1,7 +neg,val,161,NEG-C001084,CC(=O)c1ccc(S(=O)(=O)NC(Cn2nccn2)C(C)C)cc1,[M-H]-,106752,106754,335.11834,6,20.0,CC(=O)c1ccc(S(=O)(=O)NC(Cn2nccn2)C(C)C)cc1,8 +neg,val,162,NEG-C001092,CC(=O)c1cccc(NC(=O)C2C3CCC(C3)C2C(=O)O)c1,[M-H]-,468888,468890,300.12413,13,20.0,CC(=O)c1cccc(NC(=O)C2C3CCC(C3)C2C(=O)O)c1,7 +neg,val,163,NEG-C001101,CC(=O)c1cccc(NC(=O)c2ccc(-n3cccn3)nc2)c1,[M-H]-,159948,159950,305.1044,21,45.0,CC(=O)c1cccc(NC(=O)c2ccc(-n3cccn3)nc2)c1,7 +neg,val,164,NEG-C001102,CC(=O)c1cccc(NC(=O)c2ccc(OC3CCOCC3)nc2)c1,[M-H]-,253025,253027,339.13503,107,20.0,CC(=O)c1cccc(NC(=O)c2ccc(OC3CCOCC3)nc2)c1,6 +neg,val,165,NEG-C001115,CC(=O)c1cn(CCC(=O)N[C@H](CCCNC(N)=O)C(=O)O)c2ccccc12,[M-H]-,265762,265764,387.16739,21,20.0,CC(=O)c1cn(CCC(=O)N[C@H](CCCNC(N)=O)C(=O)O)c2ccccc12,4 +neg,val,166,NEG-C001128,CC(C(=O)N1CCC(C(=O)O)CC1)n1cnc2ccccc21,[M-H]-,138283,138285,300.13537,18,30.0,CC(C(=O)N1CCC(C(=O)O)CC1)n1cnc2ccccc21,6 +neg,val,167,NEG-C001131,CC(C(=O)N1C[C@@H](C(=O)O)[C@H](c2ccccc2)C1)S(C)(=O)=O,[M-H]-,105014,105016,324.09112,26,60.0,CC(C(=O)N1C[C@@H](C(=O)O)[C@H](c2ccccc2)C1)S(C)(=O)=O,7 +neg,val,168,NEG-C001133,CC(C(=O)NC1(C#N)CCCCC1)n1nc(C(F)(F)F)ccc1=O,[M-H]-,513670,513672,341.12308,46,20.0,CC(C(=O)NC1(C#N)CCCCC1)n1nc(C(F)(F)F)ccc1=O,4 +neg,val,169,NEG-C001150,CC(C(=O)Nc1ccc2c(c1)OCO2)N1CCCC(O)(C(N)=O)C1,[M-H]-,146014,146016,334.14085,101,20.0,CC(C(=O)Nc1cc2c(cc1)OCO2)N1CCCC(O)(C(N)=O)C1,4 +neg,val,170,NEG-C001159,CC(C(=O)Nc1cnc2c(c1)COCC2)c1cccc(F)c1,[M-H]-,166760,166762,299.12013,9,20.0,CC(C(=O)Nc1cc2c(CCOC2)nc1)c1cc(F)ccc1,7 +neg,val,171,NEG-C001167,CC(C(=O)O)N(C)S(=O)(=O)c1ccc2c(c1)CCO2,[M-H]-,450365,450367,284.05982,10,20.0,CC(C(=O)O)N(C)S(=O)(=O)c1cc2c(cc1)OCC2,7 +neg,val,172,NEG-C001172,CC(C(=O)O)N1CCN(c2ccc(Cl)cn2)CC1,[M-H]-,28893,28895,268.08583,7,20.0,CC(C(=O)O)N1CCN(c2ncc(Cl)cc2)CC1,4 +neg,val,173,NEG-C001177,CC(C(=O)O)n1cc(Cl)c(C2CC2)n1,[M-H]-,439906,439908,213.04363,15,20.0,CC(C(=O)O)n1cc(Cl)c(C2CC2)n1,4 +neg,val,174,NEG-C001187,CC(C(=O)c1ccc(O)cc1O)c1ccc(O)cc1,[M-H]-,88713,88715,257.08193,12,20.0,CC(C(=O)c1c(O)cc(O)cc1)c1ccc(O)cc1,4 +neg,val,175,NEG-C001191,CC(C)(C(=O)N1CCC(c2nc(-c3ccccc3)n[nH]2)CC1)c1cnc[nH]1,[M-H]-,293537,293539,363.19388,5,60.0,CC(C)(C(=O)N1CCC(c2nc(-c3ccccc3)n[nH]2)CC1)c1cnc[nH]1,7 +neg,val,176,NEG-C001199,CC(C)(C(=O)O)C1(O)CCN(S(=O)(=O)C2CCOC2)CC1,[M-H]-,53504,53506,320.11733,16,60.0,CC(C)(C(=O)O)C1(O)CCN(S(=O)(=O)C2CCOC2)CC1,7 +neg,val,177,NEG-C001202,CC(C)(C(=O)O)c1ccc(NS(=O)(=O)c2cnc[nH]2)cc1,[M-H]-,43654,43656,308.07105,12,15.0,CC(C)(C(=O)O)c1ccc(NS(=O)(=O)c2cnc[nH]2)cc1,7 +neg,val,178,NEG-C001216,CC(C)(C)C(=O)NC(=S)Nc1ccc(C(=O)N2CCOCC2)cc1,[M-H]-,190346,190348,348.13874,14,20.0,CC(C)(C)C(=O)NC(=S)Nc1ccc(C(=O)N2CCOCC2)cc1,4 +neg,val,179,NEG-C001217,CC(C)(C)C(=O)NC1(C(F)(F)F)N=C2SCCN2C1=O,[M-H]-,15598,15600,308.06861,24,60.0,CC(C)(C)C(=O)NC1(C(F)(F)F)N=C2SCCN2C1=O,12 +neg,val,180,NEG-C001219,CC(C)(C)C(=O)NCC(=O)N1CCC(CCC(=O)O)CC1,[M-H]-,114737,114739,297.18198,5,20.0,CC(C)(C)C(=O)NCC(=O)N1CCC(CCC(=O)O)CC1,7 +neg,val,181,NEG-C001224,CC(C)(C)C(=O)NS(=O)(=O)c1ccc(Br)cn1,[M-H]-,502814,502816,318.97575,20,20.0,CC(C)(C)C(=O)NS(=O)(=O)c1ncc(Br)cc1,4 +neg,val,182,NEG-C001231,CC(C)(C)C(=O)Nc1ccccc1C(=O)NCCN1CCOCC1,[M-H]-,236070,236072,332.19797,19,20.0,CC(C)(C)C(=O)Nc1ccccc1C(=O)NCCN1CCOCC1,3 +neg,val,183,NEG-C001235,CC(C)(C)C(=O)Nc1nc(CC(=O)O)cs1,[M-H]-,447064,447066,241.06524,34,20.0,CC(C)(C)C(=O)Nc1nc(CC(=O)O)cs1,4 +neg,val,184,NEG-C001240,CC(C)(C)C(=O)c1sc(Nc2ccc(F)c(Cl)c2)nc1N,[M-H]-,62899,62901,326.05356,9,60.0,CC(C)(C)C(=O)c1sc(Nc2ccc(F)c(Cl)c2)nc1N,7 +neg,val,185,NEG-C001242,CC(C)(C)C(NC(=O)c1ccc(F)c(C(F)F)c1)c1noc(=O)[nH]1,[M-H]-,92619,92621,342.1071,5,30.0,CC(C)(C)C(NC(=O)c1cc(C(F)F)c(F)cc1)c1noc(=O)[nH]1,7 +neg,val,186,NEG-C001255,CC(C)(C)CC(=O)N1CC(CC(=O)O)c2ccccc21,[M-H]-,147129,147131,274.14487,12,30.0,CC(C)(C)CC(=O)N1CC(CC(=O)O)c2ccccc21,7 +neg,val,187,NEG-C001269,CC(C)(C)CCC1(O)CC(C(=O)O)C1,[M-H]-,19164,19166,199.13397,16,20.0,CC(C)(C)CCC1(O)CC(C(=O)O)C1,5 +neg,val,188,NEG-C001278,CC(C)(C)Cc1ncc(C(=O)O)s1,[M-H]-,442055,442057,198.05942,14,30.0,CC(C)(C)Cc1ncc(C(=O)O)s1,4 +neg,val,189,NEG-C001301,CC(C)(C)NC(=O)Nc1cccc(C(=O)O)c1,[M-H]-,29300,29302,235.10882,7,20.0,CC(C)(C)NC(=O)Nc1cccc(C(=O)O)c1,7 +neg,val,190,NEG-C001305,CC(C)(C)NC(=O)c1ccc(C(=O)O)cc1,[M-H]-,28256,28258,220.09792,13,20.0,CC(C)(C)NC(=O)c1ccc(C(=O)O)cc1,7 +neg,val,191,NEG-C001333,CC(C)(C)OC(=O)N1CC2CCC(C1)C2C(=O)O,[M-H]-,52628,52630,254.13978,6,20.0,CC(C)(C)OC(=O)N1CC2CCC(C1)C2C(=O)O,4 +neg,val,192,NEG-C001336,CC(C)(C)OC(=O)N1CCC(C(=O)C(F)(F)F)CC1,[M-H]-,450641,450643,280.1166,19,30.0,CC(C)(C)OC(=O)N1CCC(C(=O)C(F)(F)F)CC1,7 +neg,val,193,NEG-C001343,CC(C)(C)OC(=O)N1CCC(Cc2ccccc2)(C(=O)O)CC1,[M-H]-,234289,234291,318.17108,38,20.0,CC(C)(C)OC(=O)N1CCC(Cc2ccccc2)(C(=O)O)CC1,7 +neg,val,194,NEG-C001363,CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O,[M-H]-,113663,113665,311.16125,59,20.0,CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O,4 +neg,val,195,NEG-C001364,CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccccc2)[nH]1,[M-H]-,227527,227529,312.17175,7,30.0,CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccccc2)[nH]1,7 +neg,val,196,NEG-C001365,CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(Br)[nH]1,[M-H]-,450595,450597,314.05096,21,60.0,CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(Br)[nH]1,7 +neg,val,197,NEG-C001374,CC(C)(C)OC(=O)N1CCc2ccccc2C1C(=O)O,[M-H]-,104878,104880,276.12413,19,20.0,CC(C)(C)OC(=O)N1CCc2ccccc2C1C(=O)O,7 +neg,val,198,NEG-C001375,CC(C)(C)OC(=O)N1CCc2ccccc2[C@H]1C(=O)O,[M-H]-,104859,104861,276.12413,18,15.0,CC(C)(C)OC(=O)N1CCc2ccccc2[C@H]1C(=O)O,4 +neg,val,199,NEG-C001378,CC(C)(C)OC(=O)N1CCc2sc(C(=O)O)cc21,[M-H]-,28500,28502,268.0649,29,20.0,CC(C)(C)OC(=O)N1CCc2c1cc(C(=O)O)s2,9 +neg,val,200,NEG-C001379,CC(C)(C)OC(=O)N1CCn2c(nc(Br)c2C(=O)O)C1,[M-H]-,28774,28776,344.02514,35,20.0,CC(C)(C)OC(=O)N1CCn2c(nc(Br)c2C(=O)O)C1,4 +neg,val,201,NEG-C001391,CC(C)(C)OC(=O)N1C[C@H]2C[C@@H]1C(C(=O)O)N2Cc1ccccc1,[M-H]-,231306,231308,331.16633,6,30.0,CC(C)(C)OC(=O)N1C[C@H]2C[C@@H]1C(C(=O)O)N2Cc1ccccc1,4 +neg,val,202,NEG-C001398,CC(C)(C)OC(=O)N1Cc2ccccc2C[C@H]1C(=O)O,[M-H]-,104900,104902,276.12413,12,20.0,CC(C)(C)OC(=O)N1Cc2ccccc2C[C@H]1C(=O)O,7 +neg,val,203,NEG-C001404,CC(C)(C)OC(=O)N1[C@H]2CC[C@H]([C@H](O)C2)[C@H]1C(=O)O,[M-H]-,52647,52649,270.1347,5,20.0,CC(C)(C)OC(=O)N1[C@H]2CC[C@H]([C@H](O)C2)[C@H]1C(=O)O,5 +neg,val,204,NEG-C001409,CC(C)(C)OC(=O)NC(C(=O)O)c1ccc(Br)cc1,[M-H]-,44813,44815,328.01899,24,20.0,CC(C)(C)OC(=O)NC(C(=O)O)c1ccc(Br)cc1,4 +neg,val,205,NEG-C001411,CC(C)(C)OC(=O)NC(C(=O)O)c1ccc(O)cc1,[M-H]-,48187,48189,266.1034,15,60.0,CC(C)(C)OC(=O)NC(C(=O)O)c1ccc(O)cc1,4 +neg,val,206,NEG-C001428,CC(C)(C)OC(=O)NCCc1nc(C(=O)O)cs1,[M-H]-,17510,17512,271.0758,29,20.0,CC(C)(C)OC(=O)NCCc1nc(C(=O)O)cs1,4 +neg,val,207,NEG-C001430,CC(C)(C)OC(=O)NC[C@@H]1[C@H](C(=O)O)C1(F)F,[M-H]-,4846,4848,250.08964,32,20.0,CC(C)(C)OC(=O)NC[C@@H]1[C@H](C(=O)O)C1(F)F,7 +neg,val,208,NEG-C001435,CC(C)(C)OC(=O)N[C@@H](CC(=O)OCc1ccccc1)C(=O)O,[M-H]-,147615,147617,322.12961,20,20.0,CC(C)(C)OC(=O)N[C@@H](CC(=O)OCc1ccccc1)C(=O)O,4 +neg,val,209,NEG-C001444,CC(C)(C)OC(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O,[M-H]-,321087,321089,370.166,19,20.0,CC(C)(C)OC(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O,4 +neg,val,210,NEG-C001454,CC(C)(C)OC(=O)N[C@H](C(=O)O)c1ccccc1Br,[M-H]-,44818,44820,328.01899,5,20.0,CC(C)(C)OC(=O)N[C@H](C(=O)O)c1ccccc1Br,4 +neg,val,211,NEG-C001455,CC(C)(C)OC(=O)N[C@H](CC(=O)O)C(=O)OC(C)(C)C,[M-H]-,53495,53497,288.14526,21,20.0,CC(C)(C)OC(=O)N[C@H](CC(=O)O)C(=O)OC(C)(C)C,7 +neg,val,212,NEG-C001462,CC(C)(C)OC(=O)N[C@H](CCC1CCCCC1)C(=O)O,[M-H]-,515378,515380,284.18673,16,20.0,CC(C)(C)OC(=O)N[C@H](CCC1CCCCC1)C(=O)O,7 +neg,val,213,NEG-C001467,CC(C)(C)OC(=O)N[C@H]1[C@@H](C(=O)O)[C@@H]2C=C[C@H]1C2,[M-H]-,50768,50770,252.12413,15,20.0,CC(C)(C)OC(=O)N[C@H]1[C@@H](C(=O)O)[C@@H]2C=C[C@H]1C2,7 +neg,val,214,NEG-C001472,CC(C)(C)OC(=O)Nc1ccccc1NC(=O)c1ccc(N)cc1,[M-H]-,221195,221197,326.15102,4,30.0,CC(C)(C)OC(=O)Nc1ccccc1NC(=O)c1ccc(N)cc1,3 +neg,val,215,NEG-C001486,CC(C)(C)S(=O)(=O)c1ccc2nccc(Nc3n[nH]c4ccc(F)cc34)c2c1,[M-H]-,538032,538034,397.114,24,45.0,CC(C)(C)S(=O)(=O)c1cc2c(Nc3n[nH]c4c3cc(F)cc4)ccnc2cc1,7 +neg,val,216,NEG-C001487,CC(C)(C)SCCNC(=O)CN1C(=O)c2ccccc2S1(=O)=O,[M-H]-,106103,106105,355.07917,23,20.0,CC(C)(C)SCCNC(=O)CN1C(=O)c2ccccc2S1(=O)=O,4 +neg,val,217,NEG-C001492,CC(C)(C)[C@]1(O)C[C@@H]2OC(=O)C[C@@]23C(=O)O[C@@H]2OC(=O)[C@@H](O)[C@]213,[M-H]-,101737,101739,325.09289,34,20.0,CC(C)(C)[C@]1(O)C[C@@H]2OC(=O)C[C@@]23C(=O)O[C@@H]2OC(=O)[C@@H](O)[C@]213,4 +neg,val,218,NEG-C001494,CC(C)(C)c1[nH]cnc1/C=c1\[nH]c(=O)/c(=C/c2ccccc2)[nH]c1=O,[M-H]-,253884,253886,335.15135,11,20.0,CC(C)(C)c1c(/C=c2\[nH]c(=O)/c(=C/c3ccccc3)[nH]c2=O)nc[nH]1,3 +neg,val,219,NEG-C001497,CC(C)(C)c1c(C(=O)NC2C3CC4CC(C3)CC2C4)cnn1-c1ccc(C(=O)O)cc1,[M-H]-,380627,380629,420.22927,51,20.0,CC(C)(C)c1c(C(=O)NC2C3CC4CC(C3)CC2C4)cnn1-c1ccc(C(=O)O)cc1,4 +neg,val,220,NEG-C001509,CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cccc4c(N)nccc34)cc2)no1,[M-H]-,352641,352643,400.1779,10,60.0,CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3c4ccnc(N)c4ccc3)cc2)no1,4 +neg,val,221,NEG-C001518,CC(C)(C)c1ccc(-c2nc3ccccc3[nH]2)cc1,[M-H]-,171296,171298,249.13972,11,60.0,CC(C)(C)c1ccc(-c2nc3ccccc3[nH]2)cc1,4 +neg,val,222,NEG-C001527,CC(C)(C)c1ccc(C(=O)NCCCNC(=O)c2ccco2)cc1,[M-H]-,264151,264153,327.17142,9,30.0,CC(C)(C)c1ccc(C(=O)NCCCNC(=O)c2ccco2)cc1,4 +neg,val,223,NEG-C001540,CC(C)(C)c1ccc(N(C(=O)c2cnc[nH]2)C(C(=O)NC2CCCCC2)c2cccnc2)cc1,[M-H]-,395094,395096,458.25615,31,20.0,CC(C)(C)c1ccc(N(C(=O)c2cnc[nH]2)C(C(=O)NC2CCCCC2)c2cnccc2)cc1,7 +neg,val,224,NEG-C001546,CC(C)(C)c1ccc(NC(=O)NCC2(O)CCOCC2)cc1,[M-H]-,526689,526691,305.18707,9,20.0,CC(C)(C)c1ccc(NC(=O)NCC2(O)CCOCC2)cc1,4 +neg,val,225,NEG-C001550,CC(C)(C)c1ccc(OCC(=O)Nc2cccc3ncccc23)cc1,[M-H]-,313034,313036,333.16085,15,45.0,CC(C)(C)c1ccc(OCC(=O)Nc2cccc3ncccc23)cc1,4 +neg,val,226,NEG-C001553,CC(C)(C)c1ccc(S(=O)(=O)N2CCc3nc[nH]c3C2)cc1,[M-H]-,519943,519945,318.12817,5,60.0,CC(C)(C)c1ccc(S(=O)(=O)N2CCc3c(C2)[nH]cn3)cc1,12 +neg,val,227,NEG-C001557,CC(C)(C)c1ccc(S(=O)(=O)NCc2ccc(C(=O)N3CCN(c4ccccc4)CC3)cc2)cc1,[M-H]-,399593,399595,490.21699,13,20.0,CC(C)(C)c1ccc(S(=O)(=O)NCc2ccc(C(=O)N3CCN(c4ccccc4)CC3)cc2)cc1,3 +neg,val,228,NEG-C001570,CC(C)(C)c1csc(-c2csc(S(=O)(=O)NCCCN3CCCC3=O)c2)n1,[M-H]-,233358,233360,426.09853,70,20.0,CC(C)(C)c1csc(-c2csc(S(=O)(=O)NCCCN3CCCC3=O)c2)n1,4 +neg,val,229,NEG-C001571,CC(C)(C)c1csc(-c2csc(S(=O)(=O)NCc3ccc4c(c3)OCO4)c2)n1,[M-H]-,253302,253304,435.05124,6,20.0,CC(C)(C)c1csc(-c2csc(S(=O)(=O)NCc3ccc4c(c3)OCO4)c2)n1,4 +neg,val,230,NEG-C001579,CC(C)(C)c1nc(C(F)F)c(C(=O)O)o1,[M-H]-,559115,559117,218.06342,76,20.0,CC(C)(C)c1nc(C(F)F)c(C(=O)O)o1,4 +neg,val,231,NEG-C001581,CC(C)(C)c1ncc(C(=O)O)o1,[M-H]-,435503,435505,168.06662,13,20.0,CC(C)(C)c1ncc(C(=O)O)o1,7 +neg,val,232,NEG-C001583,CC(C)(C)c1ncc(NC(=O)N2CCCC(N3CCCC3)C2)cn1,[M-H]-,237436,237438,330.22994,15,60.0,CC(C)(C)c1ncc(NC(=O)N2CCCC(N3CCCC3)C2)cn1,3 +neg,val,233,NEG-C001584,CC(C)(C)c1ncc(NC(=O)N2CCOCC2)cn1,[M-H]-,51349,51351,263.15135,11,20.0,CC(C)(C)c1ncc(NC(=O)N2CCOCC2)cn1,7 +neg,val,234,NEG-C001603,CC(C)(C)n1nc2c(c1NC(=O)c1ccc(S(=O)(=O)N3CCCCC3)cc1)CSC2,[M-H]-,543749,543751,447.15301,14,20.0,CC(C)(C)n1nc2c(c1NC(=O)c1ccc(S(=O)(=O)N3CCCCC3)cc1)CSC2,5 +neg,val,235,NEG-C001607,CC(C)(C)n1nnc(C(=O)N2CCCCC2C(=O)O)n1,[M-H]-,32232,32234,280.14151,12,20.0,CC(C)(C)n1nnc(C(=O)N2CCCCC2C(=O)O)n1,7 +neg,val,236,NEG-C001608,CC(C)(C)n1nnc(C(=O)O)n1,[M-H]-,428539,428541,169.0731,5,20.0,CC(C)(C)n1nnc(C(=O)O)n1,1 +neg,val,237,NEG-C001611,CC(C)(CC(=O)O)CC(=O)Nc1cccc(CCc2ccncc2)c1,[M-H]-,483838,483840,339.17142,47,60.0,CC(C)(CC(=O)O)CC(=O)Nc1cccc(CCc2ccncc2)c1,7 +neg,val,238,NEG-C001622,CC(C)(CNc1ccnc2c([N+](=O)[O-])cccc12)C(N)=O,[M-H]-,67170,67172,287.11496,17,20.0,CC(C)(CNc1c2cccc([N+](=O)[O-])c2ncc1)C(N)=O,4 +neg,val,239,NEG-C001624,CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)Cc1ccccc1,[M-H]-,151990,151992,292.15543,22,20.0,CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)Cc1ccccc1,12 +neg,val,240,NEG-C001635,CC(C)(Cc1nc2ccccc2[nH]1)C(=O)O,[M-H]-,449808,449810,217.09825,7,20.0,CC(C)(Cc1nc2ccccc2[nH]1)C(=O)O,7 +neg,val,241,NEG-C001636,CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1,[M-H]-,495031,495033,524.16365,29,20.0,CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1,4 +neg,val,242,NEG-C001640,CC(C)(NC(=O)C1CSc2ccccc2O1)C(=O)O,[M-H]-,44654,44656,280.0649,14,20.0,CC(C)(NC(=O)C1CSc2ccccc2O1)C(=O)O,7 +neg,val,243,NEG-C001658,CC(C)(O)C1CCC(NC(=O)c2cnc3cc(OC(F)F)ccc3c2)CC1,[M-H]-,291779,291781,377.16822,5,60.0,CC(C)(O)C1CCC(NC(=O)c2cnc3cc(OC(F)F)ccc3c2)CC1,3 +neg,val,244,NEG-C001659,CC(C)(O)C1CCC(Nc2ccc3ncc(-c4cccc(C(F)(F)F)c4)n3n2)CC1,[M-H]-,339047,339049,417.19077,6,60.0,CC(C)(O)C1CCC(Nc2nn3c(-c4cc(C(F)(F)F)ccc4)cnc3cc2)CC1,3 +neg,val,245,NEG-C001664,CC(C)(O)CCC(=O)[C@](C)(O)C1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)[C@@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C,[M-H]-,407638,407640,519.33273,3,30.0,CC(C)(O)CCC(=O)[C@](C)(O)C1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)[C@@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C,3 +neg,val,246,NEG-C001665,CC(C)(O)CCCC(C)(O)c1ccc(C(=O)O)cc1O,[M-H]-,111882,111884,281.13945,65,20.0,CC(C)(O)CCCC(C)(O)c1c(O)cc(C(=O)O)cc1,4 +neg,val,247,NEG-C001689,CC(C)(Oc1ccc(C2CC2(Cl)Cl)cc1)C(=O)O,[M-H]-,41181,41183,287.02472,6,20.0,CC(C)(Oc1ccc(C2CC2(Cl)Cl)cc1)C(=O)O,7 +neg,val,248,NEG-C001690,CC(C)(Oc1ccc(CCNC(=O)c2ccc(-c3ccc(Cl)cc3)o2)cc1)C(=O)O,[M-H]-,350553,350555,426.11137,6,60.0,CC(C)(Oc1ccc(CCNC(=O)c2ccc(-c3ccc(Cl)cc3)o2)cc1)C(=O)O,7 +neg,val,249,NEG-C001697,CC(C)(Oc1ccc(F)cc1)C(=O)O,[M-H]-,1421,1423,197.06195,17,60.0,CC(C)(Oc1ccc(F)cc1)C(=O)O,7 +neg,val,250,NEG-C001698,CC(C)(Oc1ccc(NC(=O)Nc2ccc(Cc3ccc(NC(=O)Nc4ccc(OC(C)(C)C(=O)O)cc4)c(Cl)c3)cc2Cl)cc1)C(=O)O,[M-H]-,414884,414886,707.16809,20,30.0,CC(C)(Oc1ccc(NC(=O)Nc2c(Cl)cc(Cc3cc(Cl)c(NC(=O)Nc4ccc(OC(C)(C)C(=O)O)cc4)cc3)cc2)cc1)C(=O)O,7 +neg,val,251,NEG-C001711,CC(C)=CCC/C(C)=C/CC/C(C)=C/CSc1ccccc1C(=O)O,[M-H]-,491184,491186,357.18937,4,30.0,CC(C)=CCC/C(C)=C/CC/C(C)=C/CSc1ccccc1C(=O)O,4 +neg,val,252,NEG-C001716,CC(C)=CCC/C(C)=C/COCC1OC(n2ccc(=O)[nH]c2=O)C(O)C1O,[M-H]-,271365,271367,379.18746,4,60.0,CC(C)=CCC/C(C)=C/COCC1OC(n2ccc(=O)[nH]c2=O)C(O)C1O,4 +neg,val,253,NEG-C001728,CC(C)=CCC/C(C)=C/Cc1ccc(O)c(C(=O)c2c(O)cc(C(=O)O)cc2C=O)c1O,[M-H]-,377935,377937,437.16058,14,30.0,CC(C)=CCC/C(C)=C/Cc1c(O)c(C(=O)c2c(C=O)cc(C(=O)O)cc2O)c(O)cc1,7 +neg,val,254,NEG-C001739,CC(C)=CCOc1c2ccoc2cc2oc(=O)ccc12,[M-H]-,121936,121938,269.08193,3,20.0,CC(C)=CCOc1c2ccc(=O)oc2cc2c1cco2,0 +neg,val,255,NEG-C001742,CC(C)=CC[C@]12Oc3cc(O)c([C@H]4C=C(C)C[C@H](c5ccc(O)cc5O)[C@H]4C(=O)c4ccc(O)cc4O)c(O)c3C(=O)[C@@]1(O)Oc1cc(O)ccc12,[M-H]-,419456,419458,707.2134,135,20.0,CC(C)=CC[C@]12Oc3cc(O)c([C@H]4C=C(C)C[C@H](c5ccc(O)cc5O)[C@H]4C(=O)c4ccc(O)cc4O)c(O)c3C(=O)[C@@]1(O)Oc1cc(O)ccc12,7 +neg,val,256,NEG-C001743,CC(C)=CCc1c(-c2ccc(O)c3c2OC(C)(C)C=C3)oc2cc(O)cc(O)c2c1=O,[M-H]-,376413,376415,419.15001,16,20.0,CC(C)=CCc1c(-c2ccc(O)c3c2OC(C)(C)C=C3)oc2cc(O)cc(O)c2c1=O,7 +neg,val,257,NEG-C001747,CC(C)=CCc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)C(c1ccc(O)cc1O)CO2,[M-H]-,550560,550562,423.18131,84,60.0,CC(C)=CCc1c(O)c(CC=C(C)C)c2OCC(c3c(O)cc(O)cc3)C(=O)c2c1O,7 +neg,val,258,NEG-C001752,CC(C)=CCc1c(O)c(CC=C(C)C)c2occ(-c3ccc(O)cc3)c(=O)c2c1O,[M-H]-,377792,377794,405.17075,79,20.0,CC(C)=CCc1c(O)c(CC=C(C)C)c2occ(-c3ccc(O)cc3)c(=O)c2c1O,5 +neg,val,259,NEG-C001754,CC(C)=CCc1c(O)cc(-c2cc3ccc(O)cc3o2)cc1O,[M-H]-,247772,247774,309.11323,32,20.0,CC(C)=CCc1c(O)cc(-c2cc3ccc(O)cc3o2)cc1O,4 +neg,val,260,NEG-C001773,CC(C)=CCc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c2c1O[C@H](c1ccc(O)cc1)[C@@H](O)C2=O,[M-H]-,551441,551443,517.17154,150,20.0,CC(C)=CCc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c2c1O[C@H](c1ccc(O)cc1)[C@@H](O)C2=O,4 +neg,val,261,NEG-C001774,CC(C)=CCc1c2c(c(O)c3c(=O)c(-c4ccc(O)c(O)c4)coc13)C=CC(C)(C)O2,[M-H]-,376370,376372,419.15001,150,20.0,CC(C)=CCc1c2occ(-c3cc(O)c(O)cc3)c(=O)c2c(O)c2c1OC(C)(C)C=C2,4 +neg,val,262,NEG-C001778,CC(C)=CCc1cc(-c2cc(=O)c3c(O)cc(O)c(CC=C(C)C)c3o2)cc(O)c1O,[M-H]-,377917,377919,421.16566,68,60.0,CC(C)=CCc1cc(-c2cc(=O)c3c(O)cc(O)c(CC=C(C)C)c3o2)cc(O)c1O,4 +neg,val,263,NEG-C001779,CC(C)=CCc1cc(-c2cc(=O)c3cc(CC=C(C)C)c(O)cc3o2)ccc1O,[M-H]-,377781,377783,389.17583,7,20.0,CC(C)=CCc1cc(-c2cc(=O)c3cc(CC=C(C)C)c(O)cc3o2)ccc1O,5 +neg,val,264,NEG-C001797,CC(C)=NNC1=NC(=O)C(CC(=O)Nc2cc(C)cc(C)c2)S1,[M-H]-,143411,143413,331.12342,12,60.0,CC(C)=NNC1=NC(=O)C(CC(=O)Nc2cc(C)cc(C)c2)S1,4 +neg,val,265,NEG-C001798,CC(C)C(=O)C1(C(C)CC(=O)O)CCC(C)C(=O)C1,[M-H]-,114172,114174,267.16018,19,20.0,CC(C)C(=O)C1(C(C)CC(=O)O)CCC(C)C(=O)C1,7 +neg,val,266,NEG-C001804,CC(C)C(=O)N1CCCCC1C(=O)O,[M-H]-,5697,5699,198.11357,16,20.0,CC(C)C(=O)N1CCCCC1C(=O)O,4 +neg,val,267,NEG-C001807,CC(C)C(=O)N1CCCc2ccc(NC(=O)NCC3CCCO3)cc21,[M-H]-,536423,536425,344.19797,7,20.0,CC(C)C(=O)N1CCCc2ccc(NC(=O)NCC3CCCO3)cc21,7 +neg,val,268,NEG-C001812,CC(C)C(=O)NC(=S)Nc1ccc(C(=O)N2CCCCCC2)cc1,[M-H]-,233059,233061,346.15947,10,60.0,CC(C)C(=O)NC(=S)Nc1ccc(C(=O)N2CCCCCC2)cc1,4 +neg,val,269,NEG-C001816,CC(C)C(=O)NC1CCCN(C(=O)CCc2ccccc2C(=O)O)C1,[M-H]-,268504,268506,345.18198,57,20.0,CC(C)C(=O)NC1CCCN(C(=O)CCc2ccccc2C(=O)O)C1,7 +neg,val,270,NEG-C001823,CC(C)C(=O)Nc1cc(C(=O)O)ccn1,[M-H]-,446826,446828,207.07752,9,20.0,CC(C)C(=O)Nc1nccc(C(=O)O)c1,4 +neg,val,271,NEG-C001826,CC(C)C(=O)Nc1ccc(C(=O)O)cc1,[M-H]-,14881,14883,206.08227,33,20.0,CC(C)C(=O)Nc1ccc(C(=O)O)cc1,4 +neg,val,272,NEG-C001830,CC(C)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1,[M-H]-,447772,447774,275.0649,45,60.0,CC(C)C(=O)Nc1cc(C(F)(F)F)c([N+](=O)[O-])cc1,15 +neg,val,273,NEG-C001832,CC(C)C(=O)Nc1cccc(F)c1C(=O)O,[M-H]-,12867,12869,224.07285,12,20.0,CC(C)C(=O)Nc1c(C(=O)O)c(F)ccc1,7 +neg,val,274,NEG-C001833,CC(C)C(=O)Nc1cccc(NC(=O)Cc2cccc3ccccc23)c1,[M-H]-,334001,334003,345.16085,7,20.0,CC(C)C(=O)Nc1cccc(NC(=O)Cc2cccc3ccccc23)c1,7 +neg,val,275,NEG-C001858,CC(C)C(C(=O)O)N1CCCS1(=O)=O,[M-H]-,436324,436326,220.0649,28,30.0,CC(C)C(C(=O)O)N1CCCS1(=O)=O,7 +neg,val,276,NEG-C001881,CC(C)C(NC(=O)c1ccc(O)cc1)C(=O)N1CCCC1C(=O)Nc1c(O)cccc1C(=O)O,[M-H]-,368188,368190,468.17762,17,60.0,CC(C)C(NC(=O)c1ccc(O)cc1)C(=O)N1CCCC1C(=O)Nc1c(C(=O)O)cccc1O,7 +neg,val,277,NEG-C001884,CC(C)C(NC(=O)c1ccccc1)C(=O)NCc1cc(=O)n(C)c(=O)n1C,[M-H]-,265599,265601,371.17248,29,20.0,CC(C)C(NC(=O)c1ccccc1)C(=O)NCc1cc(=O)n(C)c(=O)n1C,7 +neg,val,278,NEG-C001887,CC(C)C(NC(=O)c1cn(-c2ccccc2)nn1)C(=O)O,[M-H]-,67166,67168,287.11496,24,20.0,CC(C)C(NC(=O)c1cn(-c2ccccc2)nn1)C(=O)O,7 +neg,val,279,NEG-C001909,CC(C)C1CCC(C(=O)N[C@H](Cc2ccccc2)C(=O)O)CC1,[M-H]-,270853,270855,316.19182,7,20.0,CC(C)C1CCC(C(=O)N[C@H](Cc2ccccc2)C(=O)O)CC1,15 +neg,val,280,NEG-C001912,CC(C)C1CN(C(=O)NCCC2(O)CCOCC2)CCO1,[M-H]-,115185,115187,299.19763,8,20.0,CC(C)C1CN(C(=O)NCCC2(O)CCOCC2)CCO1,4 +neg,val,281,NEG-C001915,CC(C)C1NC(=O)CNC(=O)C2CCCN2C(=O)C(Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)C(Cc2ccc(O)cc2)NC(=O)CNC1=O,[M-H]-,416027,416029,715.32093,10,20.0,CC(C)C1NC(=O)CNC(=O)C2CCCN2C(=O)C(Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)C(Cc2ccc(O)cc2)NC(=O)CNC1=O,3 +neg,val,282,NEG-C001921,CC(C)CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)O)C(C)C)C(C)C,[M-H]-,414797,414799,684.4553,15,60.0,CC(C)CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)O)C(C)C)C(C)C,5 +neg,val,283,NEG-C001924,CC(C)CC(=O)Nc1ccc(NC(=S)NC(=O)C2CC2)cc1,[M-H]-,520030,520032,318.12817,6,20.0,CC(C)CC(=O)Nc1ccc(NC(=S)NC(=O)C2CC2)cc1,4 +neg,val,284,NEG-C001929,CC(C)CC(=O)Nc1nc2cc3sc(NC(=O)CC(C)C)nc3cc2s1,[M-H]-,530912,530914,389.11114,116,20.0,CC(C)CC(=O)Nc1nc2cc3c(cc2s1)nc(NC(=O)CC(C)C)s3,4 +neg,val,285,NEG-C001936,CC(C)CC(C(=O)Nc1ccc(F)c(C(=O)N(C)C)c1)n1cccc1,[M-H]-,263806,263808,344.17798,7,45.0,CC(C)CC(C(=O)Nc1ccc(F)c(C(=O)N(C)C)c1)n1cccc1,5 +neg,val,286,NEG-C001937,CC(C)CC(C(=O)Nc1ccc2c(c1)OCCCO2)n1cccc1,[M-H]-,264170,264172,327.17142,37,20.0,CC(C)CC(C(=O)Nc1ccc2c(c1)OCCCO2)n1cccc1,4 +neg,val,287,NEG-C001946,CC(C)CC(C(=O)O)N1CCN(C(=O)CN2CCOCC2)CC1,[M-H]-,155218,155220,326.20853,7,45.0,CC(C)CC(C(=O)O)N1CCN(C(=O)CN2CCOCC2)CC1,7 +neg,val,288,NEG-C001954,CC(C)CC(NC(=O)C1CCn2ncnc2C1)c1ccccc1,[M-H]-,476032,476034,311.18774,23,20.0,CC(C)CC(NC(=O)C1CCn2ncnc2C1)c1ccccc1,4 +neg,val,289,NEG-C001963,CC(C)CC(NC(=O)c1ccc(Cl)cc1)C(=O)O,[M-H]-,507702,507704,268.07459,25,20.0,CC(C)CC(NC(=O)c1ccc(Cl)cc1)C(=O)O,4 +neg,val,290,NEG-C001966,CC(C)CC(NC(=O)c1ccccc1Cl)C(=O)O,[M-H]-,507699,507701,268.07459,8,30.0,CC(C)CC(NC(=O)c1ccccc1Cl)C(=O)O,3 +neg,val,291,NEG-C001969,CC(C)CC(O)CNC(=O)Cn1cc(C2CC2)nn1,[M-H]-,52966,52968,265.167,19,60.0,CC(C)CC(O)CNC(=O)Cn1cc(C2CC2)nn1,4 +neg,val,292,NEG-C001976,CC(C)CC1=NN(C(=O)c2ccncc2)C(O)(C(F)(F)F)C1,[M-H]-,65742,65744,314.11219,6,20.0,CC(C)CC1=NN(C(=O)c2ccncc2)C(O)(C(F)(F)F)C1,4 +neg,val,293,NEG-C001981,CC(C)CC1CN(C)CCN1C(=O)CCc1cn[nH]n1,[M-H]-,79647,79649,278.19863,3,30.0,CC(C)CC1CN(C)CCN1C(=O)CCc1n[nH]nc1,4 +neg,val,294,NEG-C002008,CC(C)CCSc1nnc(-c2c[nH]c3ccccc23)n1C,[M-H]-,144217,144219,299.13359,11,30.0,CC(C)CCSc1nnc(-c2c[nH]c3ccccc23)n1C,7 +neg,val,295,NEG-C002014,CC(C)CN(CC(C)C)C(=O)c1cncc(O)c1,[M-H]-,77806,77808,249.16085,43,60.0,CC(C)CN(CC(C)C)C(=O)c1cc(O)cnc1,7 +neg,val,296,NEG-C002021,CC(C)CN1CC(C(=O)O)CC1=O,[M-H]-,442935,442937,184.09792,3,20.0,CC(C)CN1CC(C(=O)O)CC1=O,3 +neg,val,297,NEG-C002024,CC(C)CN1CCN(C(=O)c2n[nH]c3c2C[C@H](C)O[C@@H]3C)CC1,[M-H]-,197128,197130,319.21395,4,45.0,CC(C)CN1CCN(C(=O)c2n[nH]c3c2C[C@H](C)O[C@@H]3C)CC1,4 +neg,val,298,NEG-C002027,CC(C)CN1CCn2cc(S(=O)(=O)Nc3ccc(Cl)cc3F)cc2C1=O,[M-H]-,468371,468373,398.07469,138,20.0,CC(C)CN1CCn2cc(S(=O)(=O)Nc3c(F)cc(Cl)cc3)cc2C1=O,5 +neg,val,299,NEG-C002028,CC(C)CN1N=C(C(=O)O)CCC1=O,[M-H]-,442515,442517,197.09317,15,20.0,CC(C)CN1N=C(C(=O)O)CCC1=O,4 +neg,val,300,NEG-C002040,CC(C)COC(=O)Nc1nnc(Sc2ncc(C(F)(F)F)cc2Cl)s1,[M-H]-,37833,37835,410.99695,45,20.0,CC(C)COC(=O)Nc1nnc(Sc2c(Cl)cc(C(F)(F)F)cn2)s1,4 +neg,val,301,NEG-C002050,CC(C)C[C@@H](C(=O)Nc1ccn(C[C@@H](O)CO)n1)N1CC(Oc2ccccc2Cl)=CC1=O,[M-H]-,341832,341834,461.15972,16,20.0,CC(C)C[C@@H](C(=O)Nc1nn(C[C@@H](O)CO)cc1)N1CC(Oc2ccccc2Cl)=CC1=O,4 +neg,val,302,NEG-C002060,CC(C)C[C@H](N)C(=O)Nc1ccc([N+](=O)[O-])cc1,[M-H]-,30474,30476,250.11972,6,45.0,CC(C)C[C@H](N)C(=O)Nc1ccc([N+](=O)[O-])cc1,6 +neg,val,303,NEG-C002070,CC(C)C[C@H](NC(=O)Cc1ccc2c(c1)CCC(C)(C)O2)C(=O)O,[M-H]-,270972,270974,332.18673,4,20.0,CC(C)C[C@H](NC(=O)Cc1cc2c(cc1)OC(C)(C)CC2)C(=O)O,7 +neg,val,304,NEG-C002078,CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1cccc(-c2ccccc2)n1)[C@@H](C)O)B(O)O,[M-H]-,323838,323840,412.20493,3,20.0,CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1cccc(-c2ccccc2)n1)[C@@H](C)O)B(O)O,5 +neg,val,305,NEG-C002093,CC(C)C[C@H](NC(=O)[C@H]1O[C@@H]1C(=O)O)C(=O)NCCCCN=C(N)N,[M-H]-,115075,115077,356.19394,45,30.0,CC(C)C[C@H](NC(=O)[C@H]1O[C@@H]1C(=O)O)C(=O)NCCCCN=C(N)N,6 +neg,val,306,NEG-C002119,CC(C)Cc1nnc(-c2cc3ccccc3n2CC(=O)NCc2ccc3c(c2)OCO3)o1,[M-H]-,365750,365752,431.17248,7,60.0,CC(C)Cc1nnc(-c2cc3ccccc3n2CC(=O)NCc2ccc3c(c2)OCO3)o1,4 +neg,val,307,NEG-C002125,CC(C)Cn1c(=O)[nH]c(=O)c2c(C(=O)N3CCCC34CCN(C)CC4)cc(C(C)C)nc21,[M-H]-,372371,372373,440.26671,3,45.0,CC(C)Cn1c(=O)[nH]c(=O)c2c1nc(C(C)C)cc2C(=O)N1CCCC12CCN(C)CC2,1 +neg,val,308,NEG-C002147,CC(C)N(C)C(=O)N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O,[M-H]-,463649,463651,318.14593,12,30.0,CC(C)N(C)C(=O)N[C@@H](Cc1c[nH]c2c1cc(O)cc2)C(=O)O,7 +neg,val,309,NEG-C002159,CC(C)N1C(=O)c2cccnc2Sc2cc(NC(=O)Cc3ccsc3)ccc21,[M-H]-,307198,307200,408.08459,12,45.0,CC(C)N1C(=O)c2cccnc2Sc2cc(NC(=O)Cc3ccsc3)ccc21,7 +neg,val,310,NEG-C002164,CC(C)N1CCCn2cc(S(=O)(=O)Nc3ccc(Oc4ccccc4)cc3)cc2C1=O,[M-H]-,547217,547219,438.1493,85,20.0,CC(C)N1CCCn2cc(S(=O)(=O)Nc3ccc(Oc4ccccc4)cc3)cc2C1=O,5 +neg,val,311,NEG-C002169,CC(C)NC(=O)C1CCCC(NC(=O)C2C(C)C2(F)F)C1,[M-H]-,113407,113409,301.17331,8,60.0,CC(C)NC(=O)C1CCCC(NC(=O)C2C(C)C2(F)F)C1,7 +neg,val,312,NEG-C002172,CC(C)NC(=O)COc1cccc(-c2nc(Nc3ccc4[nH]ncc4c3)c3ccccc3n2)c1,[M-H]-,384291,384293,451.1888,21,60.0,CC(C)NC(=O)COc1cccc(-c2nc3ccccc3c(Nc3cc4c(cc3)[nH]nc4)n2)c1,15 +neg,val,313,NEG-C002181,CC(C)NC(=O)Nc1nc2cc3c(cc2s1)OCO3,[M-H]-,25567,25569,278.06049,19,30.0,CC(C)NC(=O)Nc1nc2cc3c(cc2s1)OCO3,7 +neg,val,314,NEG-C002187,CC(C)NCC(=O)N/N=C/c1ccc(OC2CSC2)cc1,[M-H]-,108418,108420,306.12817,12,20.0,CC(C)NCC(=O)N/N=C/c1ccc(OC2CSC2)cc1,3 +neg,val,315,NEG-C002191,CC(C)NS(=O)(=O)N1CCN(c2ncnc3c(F)cccc23)CC1,[M-H]-,514365,514367,352.1249,15,30.0,CC(C)NS(=O)(=O)N1CCN(c2c3cccc(F)c3ncn2)CC1,7 +neg,val,316,NEG-C002192,CC(C)NS(=O)(=O)c1ccc(C(=O)N2CCC(C)C(O)C2)cc1,[M-H]-,464490,464492,339.1384,70,20.0,CC(C)NS(=O)(=O)c1ccc(C(=O)N2CCC(C)C(O)C2)cc1,7 +neg,val,317,NEG-C002200,CC(C)Nc1nc2cc(Cl)c(Cl)cc2n1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O,[M-H]-,101909,101911,374.06799,58,20.0,CC(C)Nc1nc2cc(Cl)c(Cl)cc2n1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O,9 +neg,val,318,NEG-C002205,CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O)Oc1ccccc1,[M-H]-,344126,344128,528.15527,62,20.0,CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O)Oc1ccccc1,15 +neg,val,319,NEG-C002213,CC(C)OCCCNC(=S)Nc1ccc(Oc2ccccc2)cc1,[M-H]-,535548,535550,343.14857,6,20.0,CC(C)OCCCNC(=S)Nc1ccc(Oc2ccccc2)cc1,7 +neg,val,320,NEG-C002218,CC(C)Oc1ccc(-c2nn([C@@H](C)c3oc4ccc(F)cc4c(=O)c3-c3cccc(F)c3)c3ncnc(N)c23)cc1F,[M-H]-,408184,408186,570.17585,114,20.0,CC(C)Oc1c(F)cc(-c2nn([C@@H](C)c3c(-c4cc(F)ccc4)c(=O)c4c(ccc(F)c4)o3)c3ncnc(N)c23)cc1,25 +neg,val,321,NEG-C002231,CC(C)Oc1ccc(C(C)NC(=O)c2cn[nH]c2)cc1,[M-H]-,102603,102605,272.14045,23,20.0,CC(C)Oc1ccc(C(C)NC(=O)c2c[nH]nc2)cc1,4 +neg,val,322,NEG-C002234,CC(C)Oc1ccc(F)c(-c2cnc(N)c(C(=O)Nc3cnccc3N3CCC[C@@H](C(=O)O)C3)n2)c1,[M-H]-,378043,378045,493.20051,12,45.0,CC(C)Oc1cc(-c2cnc(N)c(C(=O)Nc3c(N4CCC[C@@H](C(=O)O)C4)ccnc3)n2)c(F)cc1,5 +neg,val,323,NEG-C002237,CC(C)Oc1cccc(CN(C)C(=O)Cc2c[nH]c3ccccc23)c1,[M-H]-,317387,317389,335.1765,16,20.0,CC(C)Oc1cccc(CN(C)C(=O)Cc2c[nH]c3ccccc23)c1,4 +neg,val,324,NEG-C002241,CC(C)Oc1cncc(C(=O)O)c1,[M-H]-,440503,440505,180.06662,9,20.0,CC(C)Oc1cncc(C(=O)O)c1,4 +neg,val,325,NEG-C002260,CC(C)Sc1nc(=O)c2c([nH]1)-c1ccccc1CC2C1CCCC1,[M-H]-,292905,292907,339.15366,14,45.0,CC(C)Sc1nc(=O)c2c([nH]1)-c1ccccc1CC2C1CCCC1,8 +neg,val,326,NEG-C002265,CC(C)[C@@H](C(=O)O)N1Cc2ccccc2C1=O,[M-H]-,44152,44154,232.09792,10,20.0,CC(C)[C@@H](C(=O)O)N1Cc2ccccc2C1=O,7 +neg,val,327,NEG-C002266,CC(C)[C@@H](C(=O)O)n1sc2ccccc2c1=O,[M-H]-,505608,505610,250.05434,20,20.0,CC(C)[C@@H](C(=O)O)n1sc2ccccc2c1=O,4 +neg,val,328,NEG-C002267,CC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@H]1Cc2ccc(O)cc2CN1,[M-H]-,400931,400933,464.29187,22,20.0,CC(C)[C@@H](CN1CC[C@@](C)(c2cc(O)ccc2)[C@@H](C)C1)NC(=O)[C@H]1Cc2c(cc(O)cc2)CN1,5 +neg,val,329,NEG-C002271,CC(C)[C@@H](NC(=O)c1ccc2c(c1)OCCCO2)C(=O)O,[M-H]-,104954,104956,292.11905,13,20.0,CC(C)[C@@H](NC(=O)c1cc2c(cc1)OCCCO2)C(=O)O,7 +neg,val,330,NEG-C002273,CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)[C@H]1C[C@@H]1C(=O)O,[M-H]-,114203,114205,267.16018,19,45.0,CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)[C@H]1C[C@@H]1C(=O)O,4 +neg,val,331,NEG-C002275,CC(C)[C@@](O)(c1ccc2cc(OC(F)F)c(OC(F)F)cc2c1)c1cn[nH]n1,[M-H]-,206292,206294,398.11333,6,20.0,CC(C)[C@@](O)(c1cc2cc(OC(F)F)c(OC(F)F)cc2cc1)c1n[nH]nc1,7 +neg,val,332,NEG-C002278,CC(C)[C@H](N)C(=O)NCC(=O)NCCN(C)c1ccccc1,[M-H]-,465112,465114,305.1983,15,20.0,CC(C)[C@H](N)C(=O)NCC(=O)NCCN(C)c1ccccc1,4 +neg,val,333,NEG-C002288,CC(C)[C@H](NC(=O)Cc1ccc2c(c1)CCC(C)(C)O2)C(=O)O,[M-H]-,234279,234281,318.17108,9,20.0,CC(C)[C@H](NC(=O)Cc1cc2c(cc1)OC(C)(C)CC2)C(=O)O,2 +neg,val,334,NEG-C002300,CC(C)[C@H](NC(=O)Nc1cscc1Br)C(N)=O,[M-H]-,4185,4187,317.99173,29,20.0,CC(C)[C@H](NC(=O)Nc1cscc1Br)C(N)=O,4 +neg,val,335,NEG-C002307,CC(C)[C@H](NC(=O)c1ccc2c(ccn2C)c1)C(=O)O,[M-H]-,458873,458875,273.12447,19,20.0,CC(C)[C@H](NC(=O)c1cc2c(cc1)n(C)cc2)C(=O)O,3 +neg,val,336,NEG-C002332,CC(C)c1cc(C(=O)N2Cc3ccc(CN4CCN(C)CC4)cc3C2)c(O)cc1O,[M-H]-,371043,371045,408.22927,4,20.0,CC(C)c1cc(C(=O)N2Cc3c(cc(CN4CCN(C)CC4)cc3)C2)c(O)cc1O,4 +neg,val,337,NEG-C002333,CC(C)c1cc(C(=O)NC(CO)c2ccc(F)cc2)n(C)n1,[M-H]-,141864,141866,304.14668,9,30.0,CC(C)c1nn(C)c(C(=O)NC(CO)c2ccc(F)cc2)c1,7 +neg,val,338,NEG-C002349,CC(C)c1cc(NC(=O)C2(C)CCCNC2)n[nH]1,[M-H]-,52883,52885,249.17209,5,20.0,CC(C)c1cc(NC(=O)C2(C)CCCNC2)n[nH]1,4 +neg,val,339,NEG-C002351,CC(C)c1cc(NC(=O)c2ccc3c(c2)[nH]c(=O)n3C2CCCC2)n[nH]1,[M-H]-,535152,535154,352.1779,61,20.0,CC(C)c1cc(NC(=O)c2cc3c(cc2)n(C2CCCC2)c(=O)[nH]3)n[nH]1,4 +neg,val,340,NEG-C002370,CC(C)c1ccc(/C=N\NC(=O)c2ccc(O)cc2)cc1,[M-H]-,171393,171395,281.12955,31,20.0,CC(C)c1ccc(/C=N\NC(=O)c2ccc(O)cc2)cc1,7 +neg,val,341,NEG-C002373,CC(C)c1ccc(C(=O)NC(Cc2ccccc2)c2nnc(N3CCSCC3)o2)cc1,[M-H]-,368930,368932,435.18602,5,20.0,CC(C)c1ccc(C(=O)NC(Cc2ccccc2)c2nnc(N3CCSCC3)o2)cc1,4 +neg,val,342,NEG-C002379,CC(C)c1ccc(C(=O)O)cc1S(=O)(=O)N1CCNC(=O)CC1,[M-H]-,106202,106204,339.10202,19,20.0,CC(C)c1c(S(=O)(=O)N2CCNC(=O)CC2)cc(C(=O)O)cc1,7 +neg,val,343,NEG-C002409,CC(C)c1cccc(S(=O)(=O)NC(=O)CCC2Cc3ccccc3NC2=O)c1,[M-H]-,317840,317842,399.1384,54,20.0,CC(C)c1cc(S(=O)(=O)NC(=O)CCC2Cc3ccccc3NC2=O)ccc1,7 +neg,val,344,NEG-C002412,CC(C)c1ccccc1Cc1cc(C(=O)Nc2ccc(S(=O)(=O)c3ccccc3C(C)(C)C)cc2)c(O)c(O)c1O,[M-H]-,412583,412585,572.21123,6,20.0,CC(C)c1ccccc1Cc1cc(C(=O)Nc2ccc(S(=O)(=O)c3ccccc3C(C)(C)C)cc2)c(O)c(O)c1O,7 +neg,val,345,NEG-C002422,CC(C)c1nc(C2CN(C(=O)C3(C(=O)O)CC3)CCO2)no1,[M-H]-,455023,455025,308.1252,111,20.0,CC(C)c1nc(C2CN(C(=O)C3(C(=O)O)CC3)CCO2)no1,4 +neg,val,346,NEG-C002423,CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O,[M-H]-,342959,342961,480.16101,26,30.0,CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O,15 +neg,val,347,NEG-C002428,CC(C)c1nc(N2CCN(c3ncncc3F)CC2)[nH]c(=O)c1F,[M-H]-,458648,458650,335.14374,26,60.0,CC(C)c1nc(N2CCN(c3ncncc3F)CC2)[nH]c(=O)c1F,7 +neg,val,348,NEG-C002432,CC(C)c1nc2c([nH]1)C(=O)C(=O)c1ccccc1-2,[M-H]-,509030,509032,239.0826,14,20.0,CC(C)c1nc2c([nH]1)C(=O)C(=O)c1ccccc1-2,4 +neg,val,349,NEG-C002441,CC(C)c1ncc(Cl)c(C(=O)NCC(=O)O)n1,[M-H]-,2321,2323,256.04944,37,20.0,CC(C)c1ncc(Cl)c(C(=O)NCC(=O)O)n1,4 +neg,val,350,NEG-C002453,CC(C)c1nnc(NC(=O)COc2ccc3ccccc3c2)s1,[M-H]-,167282,167284,326.09687,23,20.0,CC(C)c1nnc(NC(=O)COc2ccc3ccccc3c2)s1,4 +neg,val,351,NEG-C002471,CC(C)n1c(=O)[nH]c2ccc(C(=O)O)cc21,[M-H]-,13206,13208,219.07752,7,30.0,CC(C)n1c(=O)[nH]c2c1cc(C(=O)O)cc2,1 +neg,val,352,NEG-C002472,CC(C)n1c(=O)cc(N[C@@H](C)c2ccccc2)[nH]c1=O,[M-H]-,102739,102741,272.14045,58,20.0,CC(C)n1c(=O)cc(N[C@@H](C)c2ccccc2)[nH]c1=O,15 +neg,val,353,NEG-C002490,CC(C)n1cnc2cc(CNC(=O)c3ccc(C#N)cc3)ccc21,[M-H]-,246806,246808,317.14078,57,20.0,CC(C)n1cnc2cc(CNC(=O)c3ccc(C#N)cc3)ccc21,4 +neg,val,354,NEG-C002494,CC(C)n1nc(-c2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)cc2)c2c(N)ncnc21,[M-H]-,330257,330259,472.15145,4,20.0,CC(C)n1nc(-c2ccc(NC(=O)Nc3c(F)ccc(C(F)(F)F)c3)cc2)c2c(N)ncnc21,4 +neg,val,355,NEG-C002508,CC(C)n1ncnc1CNC(=O)c1cccc(C(=O)O)c1,[M-H]-,67202,67204,287.11496,14,20.0,CC(C)n1ncnc1CNC(=O)c1cc(C(=O)O)ccc1,7 +neg,val,356,NEG-C002515,CC(C1CC1)N(C1CC1)S(=O)(=O)c1occc1C(=O)O,[M-H]-,48192,48194,298.07547,12,60.0,CC(C1CC1)N(C1CC1)S(=O)(=O)c1c(C(=O)O)cco1,7 +neg,val,357,NEG-C002522,CC(CC(=O)C[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3=O)C(=O)O,[M-H]-,407109,407111,529.28069,47,60.0,CC(CC(=O)C[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3=O)C(=O)O,5 +neg,val,358,NEG-C002540,CC(CCCC(C)(O)C1CCC(C)(O)C1C)C(=O)O,[M-H]-,115292,115294,271.19148,9,20.0,CC(CCCC(C)(O)C1CCC(C)(O)C1C)C(=O)O,4 +neg,val,359,NEG-C002541,CC(CCCCCC(CCCCCCCCCCCC(CC(=O)O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,[M-H]-,419925,419927,873.47007,9,60.0,CC(CCCCCC(CCCCCCCCCCCC(CC(=O)O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,4 +neg,val,360,NEG-C002552,CC(CCc1ccccc1)NCC(O)c1ccc(O)c(C(N)=O)c1,[M-H]-,264099,264101,327.17142,31,30.0,CC(CCc1ccccc1)NCC(O)c1cc(C(N)=O)c(O)cc1,20 +neg,val,361,NEG-C002553,CC(CCc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1,[M-H]-,133605,133607,322.0674,13,20.0,CC(CCc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1,3 +neg,val,362,NEG-C002563,CC(CNC(=O)c1ccc2c(c1)NC(=O)CCN2C)N1CCCCC1=O,[M-H]-,269239,269241,357.19322,8,60.0,CC(CNC(=O)c1cc2c(cc1)N(C)CCC(=O)N2)N1CCCCC1=O,4 +neg,val,363,NEG-C002566,CC(CNC(=O)c1cccc(C2CCOC2)c1)C(=O)O,[M-H]-,104779,104781,276.12413,5,20.0,CC(CNC(=O)c1cccc(C2CCOC2)c1)C(=O)O,7 +neg,val,364,NEG-C002568,CC(CNC(=O)c1cccc2[nH]c(=O)oc12)c1cccc(F)c1,[M-H]-,161880,161882,313.0994,54,20.0,CC(CNC(=O)c1c2oc(=O)[nH]c2ccc1)c1cc(F)ccc1,7 +neg,val,365,NEG-C002571,CC(CNS(=O)(=O)c1ccc(Cl)cc1)n1cncn1,[M-H]-,14112,14114,299.0375,5,60.0,CC(CNS(=O)(=O)c1ccc(Cl)cc1)n1cncn1,7 +neg,val,366,NEG-C002577,CC(Cc1ccc(Cl)cc1Cl)NC(=O)N1CCNC(=O)C1,[M-H]-,67953,67955,328.06251,5,15.0,CC(Cc1c(Cl)cc(Cl)cc1)NC(=O)N1CCNC(=O)C1,4 +neg,val,367,NEG-C002583,CC(Cc1ccccc1F)NC(=O)N[C@H]1Cc2ccccc2[C@@H]1O,[M-H]-,255203,255205,327.15143,5,20.0,CC(Cc1ccccc1F)NC(=O)N[C@H]1Cc2ccccc2[C@@H]1O,3 +neg,val,368,NEG-C002592,CC(Cn1cc(Cl)cn1)C(=O)O,[M-H]-,434127,434129,187.02798,16,20.0,CC(Cn1cc(Cl)cn1)C(=O)O,4 +neg,val,369,NEG-C002602,CC(F)(F)c1cc(F)ccc1-c1sc2cc(O)ccc2c1Oc1ccc(/C=C/C(=O)O)cc1,[M-H]-,550067,550069,469.07269,33,45.0,CC(F)(F)c1c(-c2c(Oc3ccc(/C=C/C(=O)O)cc3)c3c(cc(O)cc3)s2)ccc(F)c1,4 +neg,val,370,NEG-C002609,CC(N)CC(=O)Nc1ccc(Oc2ccc(C(F)(F)F)cc2)nc1,[M-H]-,126122,126124,338.11219,6,20.0,CC(N)CC(=O)Nc1cnc(Oc2ccc(C(F)(F)F)cc2)cc1,4 +neg,val,371,NEG-C002618,CC(NC(=O)C1(C)CCC(=O)NC1)c1ccc(-c2cccnc2)cc1,[M-H]-,289379,289381,336.17175,12,45.0,CC(NC(=O)C1(C)CCC(=O)NC1)c1ccc(-c2cnccc2)cc1,4 +neg,val,372,NEG-C002630,CC(NC(=O)C1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1)C(=O)N1CCCc2ccccc21,[M-H]-,379047,379049,479.17585,48,20.0,CC(NC(=O)C1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1)C(=O)N1CCCc2ccccc21,7 +neg,val,373,NEG-C002631,CC(NC(=O)C1CCN(c2ccc(C#N)cn2)CC1)c1ccc(Cl)c(F)c1,[M-H]-,281283,281285,385.12369,14,20.0,CC(NC(=O)C1CCN(c2ncc(C#N)cc2)CC1)c1cc(F)c(Cl)cc1,4 +neg,val,374,NEG-C002643,CC(NC(=O)CCc1nc2ccccc2[nH]1)C(=O)O,[M-H]-,43528,43530,260.10406,81,20.0,CC(NC(=O)CCc1nc2ccccc2[nH]1)C(=O)O,4 +neg,val,375,NEG-C002649,CC(NC(=O)CSc1nnc(CC(=O)Nc2ccc(Cl)c(Cl)c2)n1C)c1ccccc1,[M-H]-,310000,310002,476.07202,25,20.0,CC(NC(=O)CSc1nnc(CC(=O)Nc2ccc(Cl)c(Cl)c2)n1C)c1ccccc1,8 +neg,val,376,NEG-C002652,CC(NC(=O)Cn1cc(CO)nn1)c1ccc(Cl)cc1Cl,[M-H]-,41145,41147,327.0421,21,30.0,CC(NC(=O)Cn1cc(CO)nn1)c1c(Cl)cc(Cl)cc1,4 +neg,val,377,NEG-C002666,CC(NC(=O)Nc1csnc1-c1ccccc1)C(=O)NCC(F)(F)F,[M-H]-,456952,456954,371.0795,7,15.0,CC(NC(=O)Nc1csnc1-c1ccccc1)C(=O)NCC(F)(F)F,7 +neg,val,378,NEG-C002668,CC(NC(=O)OC(C)(C)C)C1CCC(C(=O)Nc2ccncc2)CC1,[M-H]-,271949,271951,346.21362,11,20.0,CC(NC(=O)OC(C)(C)C)C1CCC(C(=O)Nc2ccncc2)CC1,7 +neg,val,379,NEG-C002670,CC(NC(=O)OC(C)(C)C)c1cccc(C(=O)O)c1,[M-H]-,74731,74733,264.12413,11,60.0,CC(NC(=O)OC(C)(C)C)c1cccc(C(=O)O)c1,7 +neg,val,380,NEG-C002682,CC(NC(=O)c1ccc(F)cc1)c1ccc2c(c1)CCN2C(=O)C1CCOCC1,[M-H]-,354559,354561,395.17764,17,20.0,CC(NC(=O)c1ccc(F)cc1)c1cc2c(cc1)N(C(=O)C1CCOCC1)CC2,4 +neg,val,381,NEG-C002698,CC(NC(=O)c1ccoc1)C(=O)NCC1(N2CCOCC2)CCCCC1,[M-H]-,271973,271975,362.20853,13,60.0,CC(NC(=O)c1cocc1)C(=O)NCC1(N2CCOCC2)CCCCC1,4 +neg,val,382,NEG-C002716,CC(NS(=O)(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1)C(=O)NC(C)(C)C,[M-H]-,106922,106924,367.10816,16,60.0,CC(NS(=O)(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1)C(=O)NC(C)(C)C,6 +neg,val,383,NEG-C002734,CC(O)(C(=O)O)c1ccc(F)cc1,[M-H]-,446208,446210,183.0463,31,20.0,CC(O)(C(=O)O)c1ccc(F)cc1,7 +neg,val,384,NEG-C002742,CC(O)(CC(=O)O)CC(=O)O[C@@H]1[C@@H](O)[C@H](OCCc2ccccc2)O[C@H](CO)[C@H]1O,[M-H]-,484777,484779,427.16097,47,20.0,CC(O)(CC(=O)O)CC(=O)O[C@@H]1[C@@H](O)[C@H](OCCc2ccccc2)O[C@H](CO)[C@H]1O,4 +neg,val,385,NEG-C002757,CC(O)(CNC(=O)C1CC=CCC1)c1ccc2c(c1)OCO2,[M-H]-,185674,185676,302.13978,9,20.0,CC(O)(CNC(=O)C1CC=CCC1)c1ccc2c(c1)OCO2,3 +neg,val,386,NEG-C002764,CC(O)(CNC(=O)Cc1ccc(F)cc1)c1cc2ccccc2s1,[M-H]-,245879,245881,342.09695,7,15.0,CC(O)(CNC(=O)Cc1ccc(F)cc1)c1cc2ccccc2s1,7 +neg,val,387,NEG-C002772,CC(O)(CNC(=O)c1cc(-c2ccccc2)on1)Cc1ccco1,[M-H]-,210876,210878,325.11938,5,20.0,CC(O)(CNC(=O)c1cc(-c2ccccc2)on1)Cc1ccco1,4 +neg,val,388,NEG-C002787,CC(O)(CNC(=O)c1cncc(Br)c1)c1ccco1,[M-H]-,39162,39164,323.00368,15,60.0,CC(O)(CNC(=O)c1cncc(Br)c1)c1ccco1,7 +neg,val,389,NEG-C002792,CC(O)(CNS(=O)(=O)Cc1ccccc1Cl)Cc1ccco1,[M-H]-,458611,458613,342.05723,30,20.0,CC(O)(CNS(=O)(=O)Cc1ccccc1Cl)Cc1ccco1,7 +neg,val,390,NEG-C002804,CC(O)(Cn1ccccc1=O)C(=O)O,[M-H]-,440688,440690,196.06153,14,30.0,CC(O)(Cn1ccccc1=O)C(=O)O,4 +neg,val,391,NEG-C002812,CC(O)C(CCCCCCCCCCCCCCCCC(O)C(C)NCC(=O)O)OC1OC(CO)C(O)C(O)C1O,[M-H]-,408100,408102,592.40662,10,60.0,CC(O)C(CCCCCCCCCCCCCCCCC(O)C(C)NCC(=O)O)OC1OC(CO)C(O)C(O)C1O,3 +neg,val,392,NEG-C002815,CC(O)C(O)(C(=O)OCc1ccccc1NC(=O)CCC(=O)O)C(C)O,[M-H]-,526364,526366,368.13509,23,20.0,CC(O)C(O)(C(=O)OCc1ccccc1NC(=O)CCC(=O)O)C(C)O,6 +neg,val,393,NEG-C002819,CC(O)CC(=O)c1cc(O)ccc1O,[M-H]-,3012,3014,195.06628,56,20.0,CC(O)CC(=O)c1c(O)ccc(O)c1,4 +neg,val,394,NEG-C002827,CC(O)CNC(C)c1cccc(S(N)(=O)=O)c1,[M-H]-,18452,18454,257.09654,66,20.0,CC(O)CNC(C)c1cc(S(N)(=O)=O)ccc1,4 +neg,val,395,NEG-C002831,CC(O)c1cc(C(=O)N[C@@H](C)Cn2ccc(-c3ccc(C#N)c(Cl)c3)n2)n[nH]1,[M-H]-,248483,248485,397.11853,34,20.0,CC(O)c1cc(C(=O)N[C@@H](C)Cn2ccc(-c3cc(Cl)c(C#N)cc3)n2)n[nH]1,12 +neg,val,396,NEG-C002836,CC(OC(=O)c1ccc(Cc2c(O)c3ccccc3oc2=O)cc1)(C(F)(F)F)C(F)(F)F,[M-H]-,302607,302609,459.06727,35,20.0,CC(OC(=O)c1ccc(Cc2c(O)c3ccccc3oc2=O)cc1)(C(F)(F)F)C(F)(F)F,7 +neg,val,397,NEG-C002838,CC(ONC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)Nc1ccc(Cl)cc1,[M-H]-,471847,471849,453.04461,5,20.0,CC(ONC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)Nc1ccc(Cl)cc1,4 +neg,val,398,NEG-C002841,CC(Oc1ccc(C(F)(F)F)cc1)C(=O)O,[M-H]-,9075,9077,233.0431,7,20.0,CC(Oc1ccc(C(F)(F)F)cc1)C(=O)O,7 +neg,val,399,NEG-C002852,CC(Oc1ccc2c3c(c(=O)oc2c1)CCC3)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,[M-H]-,384157,384159,459.15616,81,20.0,CC(Oc1cc2c(cc1)c1c(CCC1)c(=O)o2)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,7 +neg,val,400,NEG-C002853,CC(Oc1ccc2c3c(c(=O)oc2c1)CCCC3)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,[M-H]-,391667,391669,473.17181,150,20.0,CC(Oc1cc2c(cc1)c1c(CCCC1)c(=O)o2)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,4 +neg,val,401,NEG-C002860,CC(Oc1ccccc1)C(=O)N1CCC(CC(=O)O)CC1,[M-H]-,147319,147321,290.13978,31,20.0,CC(Oc1ccccc1)C(=O)N1CCC(CC(=O)O)CC1,4 +neg,val,402,NEG-C002867,CC(Oc1ccccc1C(F)(F)F)C(=O)O,[M-H]-,9068,9070,233.0431,19,60.0,CC(Oc1ccccc1C(F)(F)F)C(=O)O,7 +neg,val,403,NEG-C002871,CC(Oc1cccnc1)C(=O)O,[M-H]-,438937,438939,166.05097,39,20.0,CC(Oc1cnccc1)C(=O)O,7 +neg,val,404,NEG-C002874,CC(Sc1nc(=O)cc(-c2ccccc2)[nH]1)c1ccccc1,[M-H]-,527863,527865,307.09106,9,30.0,CC(Sc1nc(=O)cc(-c2ccccc2)[nH]1)c1ccccc1,7 +neg,val,405,NEG-C002895,CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2[nH]ncc2c1)c1ccc(F)cc1Cl,[M-H]-,550837,550839,445.11246,3,30.0,CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1cc2c(cc1)[nH]nc2)c1c(Cl)cc(F)cc1,3 +neg,val,406,NEG-C002906,CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCCc1ccc(O)c(O)c1,[M-H]-,406948,406950,462.30137,27,60.0,CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCCc1cc(O)c(O)cc1,4 +neg,val,407,NEG-C002913,CC1(C(=O)NC2CC(=O)N(C3CC3c3ccccc3)C2)CCC(=O)NC1,[M-H]-,484277,484279,354.18232,4,60.0,CC1(C(=O)NC2CC(=O)N(C3CC3c3ccccc3)C2)CCC(=O)NC1,7 +neg,val,408,NEG-C002914,CC1(C(=O)NCc2ccc(F)cc2)CCCN(C(=O)NCCc2ccccc2)C1,[M-H]-,357517,357519,396.20928,7,15.0,CC1(C(=O)NCc2ccc(F)cc2)CCCN(C(=O)NCCc2ccccc2)C1,4 +neg,val,409,NEG-C002931,CC1(C(=O)O)CCCN1CC(=O)Nc1ccc(F)cc1Cl,[M-H]-,65203,65205,313.07607,39,20.0,CC1(C(=O)O)CCCN1CC(=O)Nc1c(Cl)cc(F)cc1,7 +neg,val,410,NEG-C002937,CC1(C)C(=O)C(C)(C)c2cc(C(=O)Nc3ccc(C(=O)O)cc3)ccc21,[M-H]-,311962,311964,350.13978,16,60.0,CC1(C)C(=O)C(C)(C)c2c1ccc(C(=O)Nc1ccc(C(=O)O)cc1)c2,3 +neg,val,411,NEG-C002943,CC1(C)C(=O)NC2=C1C(=O)C(=O)c1ccccc12,[M-H]-,56831,56833,240.06662,15,60.0,CC1(C)C(=O)NC2=C1C(=O)C(=O)c1ccccc21,7 +neg,val,412,NEG-C002952,CC1(C)C(C(=O)Nc2ccc(S(=O)(=O)c3ccc(NC(=O)C4C(C)(C)C4(C)C)cc3)cc2)C1(C)C,[M-H]-,553185,553187,495.2323,16,45.0,CC1(C)C(C(=O)Nc2ccc(S(=O)(=O)c3ccc(NC(=O)C4C(C)(C)C4(C)C)cc3)cc2)C1(C)C,7 +neg,val,413,NEG-C002953,CC1(C)C(C(F)(F)F)CCN1C(=O)c1ccnc(C(=O)O)c1,[M-H]-,509709,509711,315.0962,27,20.0,CC1(C)C(C(F)(F)F)CCN1C(=O)c1cc(C(=O)O)ncc1,7 +neg,val,414,NEG-C002954,CC1(C)C2CCC(CO[C@@H]3O[C@H](CO[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)C1C2,[M-H]-,327490,327492,447.22357,15,45.0,CC1(C)C2CCC(CO[C@@H]3O[C@H](CO[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)C1C2,4 +neg,val,415,NEG-C002966,CC1(C)CC(=O)C(C2C3=C(CC(C)(C)CC3=O)Oc3ccccc32)C(=O)C1,[M-H]-,356520,356522,365.17583,36,20.0,CC1(C)CC(=O)C(C2C3=C(CC(C)(C)CC3=O)Oc3ccccc32)C(=O)C1,4 +neg,val,416,NEG-C002983,CC1(C)CC(NC(=O)C2CC(C(=O)O)=NN2c2ccccc2)CCO1,[M-H]-,530984,530986,344.16158,84,20.0,CC1(C)CC(NC(=O)C2CC(C(=O)O)=NN2c2ccccc2)CCO1,4 +neg,val,417,NEG-C002987,CC1(C)CC(NC(=O)Nc2cnn(CC(F)(F)F)c2)CCO1,[M-H]-,452471,452473,319.13873,10,20.0,CC1(C)CC(NC(=O)Nc2cn(CC(F)(F)F)nc2)CCO1,7 +neg,val,418,NEG-C002998,CC1(C)CC2C(C1)C(C)(O)C13CC1(COC3=O)C2O,[M-H]-,111715,111717,265.14453,16,20.0,CC1(C)CC2C(C1)C(C)(O)C13CC1(COC3=O)C2O,4 +neg,val,419,NEG-C003003,CC1(C)CC2C=C(C(=O)O)C3COC(=O)C(O)(CO)C23C1,[M-H]-,107590,107592,295.11871,93,20.0,CC1(C)CC2C=C(C(=O)O)C3COC(=O)C(O)(CO)C23C1,4 +neg,val,420,NEG-C003008,CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1,[M-H]-,422436,422438,866.31082,6,60.0,CC1(C)CCC(CN2CCN(c3cc(Oc4cnc5[nH]ccc5c4)c(C(=O)NS(=O)(=O)c4cc([N+](=O)[O-])c(NCC5CCOCC5)cc4)cc3)CC2)=C(c2ccc(Cl)cc2)C1,7 +neg,val,421,NEG-C003010,CC1(C)CCC(NC(=O)c2cc3c(F)cc(F)cc3[nH]2)CC1,[M-H]-,178806,178808,305.14709,4,45.0,CC1(C)CCC(NC(=O)c2cc3c(cc(F)cc3F)[nH]2)CC1,7 +neg,val,422,NEG-C003024,CC1(C)CCCCC1CC(=O)NS(=O)(=O)c1ccc2n[nH]nc2c1,[M-H]-,149494,149496,349.13399,22,60.0,CC1(C)CCCCC1CC(=O)NS(=O)(=O)c1cc2n[nH]nc2cc1,7 +neg,val,423,NEG-C003030,CC1(C)CC[C@@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(C1)C1=CCC3[C@@]4(C)CC[C@@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H](O[C@@H]6OC[C@](O)(CO)[C@H]6O)[C@H]5O)C(C)(C)C4CC[C@@]3(C)[C@]1(C)C[C@H]2O,[M-H]-,500328,500330,1073.51741,16,30.0,CC1(C)CC[C@@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(C1)C1=CCC3[C@@]4(C)CC[C@@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H](O[C@@H]6OC[C@](O)(CO)[C@H]6O)[C@H]5O)C(C)(C)C4CC[C@@]3(C)[C@]1(C)C[C@H]2O,3 +neg,val,424,NEG-C003037,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(CO)C5CC[C@]43C)C2C1,[M-H]-,416352,416354,647.38007,14,20.0,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(CO)C5CC[C@]43C)C2C1,3 +neg,val,425,NEG-C003041,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)C5CC[C@]43C)[C@@H]2[C@@H]1O,[M-H]-,407570,407572,487.3429,14,45.0,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)C5CC[C@]43C)[C@@H]2[C@@H]1O,4 +neg,val,426,NEG-C003045,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,[M-H]-,416478,416480,631.38516,38,60.0,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,3 +neg,val,427,NEG-C003059,CC1(C)CC[C@]2(C(=O)O)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,[M-H]-,407493,407495,471.34798,6,20.0,CC1(C)CC[C@]2(C(=O)O)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,3 +neg,val,428,NEG-C003060,CC1(C)CC[C@]2(C(=O)O)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(C=O)[C@@H]5CC[C@]43C)[C@@H]2C1,[M-H]-,498217,498219,485.32725,7,20.0,CC1(C)CC[C@]2(C(=O)O)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(C=O)[C@@H]5CC[C@]43C)[C@@H]2C1,3 +neg,val,429,NEG-C003061,CC1(C)CC[C@]2(C(=O)O)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1,[M-H]-,407606,407608,487.3429,8,20.0,CC1(C)CC[C@]2(C(=O)O)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1,3 +neg,val,430,NEG-C003062,CC1(C)CC[C@]2(C(=O)O)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,[M-H]-,416786,416788,633.40081,16,45.0,CC1(C)CC[C@]2(C(=O)O)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,5 +neg,val,431,NEG-C003064,CC1(C)CC[C@]2(C(=O)O)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(CO)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1,[M-H]-,416669,416671,681.38555,10,60.0,CC1(C)CC[C@]2(C(=O)O)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(CO)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1,3 +neg,val,432,NEG-C003071,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6OC6OC(CO)C(O)C(O)C6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1,[M-H]-,423813,423815,955.4908,13,20.0,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6OC6OC(CO)C(O)C(O)C6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1,5 +neg,val,433,NEG-C003094,CC1(C)CN(C(=O)c2cnc3[nH]c(=O)[nH]c3c2)CC(C(F)(F)F)O1,[M-H]-,63601,63603,343.10235,31,20.0,CC1(C)CN(C(=O)c2cnc3[nH]c(=O)[nH]c3c2)CC(C(F)(F)F)O1,5 +neg,val,434,NEG-C003104,CC1(C)C[C@@]2(C[C@@H]2C(=O)O)c2ccccc2O1,[M-H]-,67679,67681,231.10267,4,30.0,CC1(C)C[C@@]2(C[C@@H]2C(=O)O)c2ccccc2O1,3 +neg,val,435,NEG-C003105,CC1(C)C[C@H]2CN(C(=O)Cc3cc(=O)[nH]c(=O)[nH]3)C[C@H]21,[M-H]-,73603,73605,276.13537,18,20.0,CC1(C)C[C@H]2CN(C(=O)Cc3cc(=O)[nH]c(=O)[nH]3)C[C@H]21,7 +neg,val,436,NEG-C003107,CC1(C)Cc2c(sc(NC(=O)N3CCCCC3)c2C#N)CO1,[M-H]-,520009,520011,318.12817,20,20.0,CC1(C)Cc2c(sc(NC(=O)N3CCCCC3)c2C#N)CO1,4 +neg,val,437,NEG-C003112,CC1(C)Cc2cc(S(=O)(=O)NCc3nnc(C(C)(C)C)s3)ccc2O1,[M-H]-,190503,190505,380.11081,10,20.0,CC1(C)Cc2c(ccc(S(=O)(=O)NCc3nnc(C(C)(C)C)s3)c2)O1,3 +neg,val,438,NEG-C003120,CC1(C)OC2CC(=O)OCC23C1CC(=O)C1(C)C2=CC(=O)OC(c4ccoc4)C2(C)CCC13,[M-H]-,387674,387676,453.19188,3,45.0,CC1(C)OC2CC(=O)OCC23C1CC(=O)C1(C)C2=CC(=O)OC(c4ccoc4)C2(C)CCC13,3 +neg,val,439,NEG-C003128,CC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1ccc(=O)[nH]c1=O,[M-H]-,450493,450495,283.09356,16,20.0,CC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1ccc(=O)[nH]c1=O,4 +neg,val,440,NEG-C003134,CC1(C)Oc2cc(NS(C)(=O)=O)ccc2N(c2ccc(F)cc2)C1=O,[M-H]-,166939,166941,363.08203,141,20.0,CC1(C)Oc2c(ccc(NS(C)(=O)=O)c2)N(c2ccc(F)cc2)C1=O,4 +neg,val,441,NEG-C003135,CC1(C)Oc2cc3oc(-c4cc(O)cc(O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)c4)cc3cc2CC1O,[M-H]-,367837,367839,457.15041,4,60.0,CC1(C)Oc2cc3oc(-c4cc(O)cc(O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)c4)cc3cc2CC1O,2 +neg,val,442,NEG-C003140,CC1(C)SC2c3ccccc3C(=O)N2C1C(=O)Nc1ncn[nH]1,[M-H]-,91265,91267,328.08737,8,60.0,CC1(C)SC2c3ccccc3C(=O)N2C1C(=O)Nc1ncn[nH]1,15 +neg,val,443,NEG-C003142,CC1(C)SCCN(S(=O)(=O)c2ccc(Oc3ccncc3)cc2)[C@H]1C(=O)NO,[M-H]-,221762,221764,422.08499,79,20.0,CC1(C)SCCN(S(=O)(=O)c2ccc(Oc3ccncc3)cc2)[C@H]1C(=O)NO,4 +neg,val,444,NEG-C003148,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O,[M-H]-,139564,139566,364.09727,27,60.0,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O,9 +neg,val,445,NEG-C003161,CC1(C)c2cc(Cl)ccc2N(CCc2nn[nH]n2)c2ccc(Cl)cc21,[M-H]-,205559,205561,372.07882,6,45.0,CC1(C)c2c(ccc(Cl)c2)N(CCc2n[nH]nn2)c2c1cc(Cl)cc2,4 +neg,val,446,NEG-C003174,CC1(CNS(=O)(=O)c2ccc(F)c(Cl)c2)CCOCC1,[M-H]-,46472,46474,320.05289,3,20.0,CC1(CNS(=O)(=O)c2ccc(F)c(Cl)c2)CCOCC1,5 +neg,val,447,NEG-C003180,CC1(NC(=O)Nc2ccn3ccnc3c2)CCCOC1,[M-H]-,72024,72026,273.1357,11,20.0,CC1(NC(=O)Nc2cc3nccn3cc2)CCCOC1,4 +neg,val,448,NEG-C003192,CC1(NS(=O)(=O)c2ccc(OCC(=O)O)cc2)CCOC1,[M-H]-,48237,48239,314.07038,84,20.0,CC1(NS(=O)(=O)c2ccc(OCC(=O)O)cc2)CCOC1,4 +neg,val,449,NEG-C003207,CC1(c2ccc(CNC(=O)Nc3ccc(N4CCCC4=O)cc3)cc2)NC(=O)NC1=O,[M-H]-,336684,336686,420.16773,33,20.0,CC1(c2ccc(CNC(=O)Nc3ccc(N4CCCC4=O)cc3)cc2)NC(=O)NC1=O,7 +neg,val,450,NEG-C003220,CC1(c2ccccc2)CN(C(=O)Nc2ccc(S(C)(=O)=O)cn2)C1,[M-H]-,175924,175926,344.10744,16,20.0,CC1(c2ccccc2)CN(C(=O)Nc2ncc(S(C)(=O)=O)cc2)C1,4 +neg,val,451,NEG-C003222,CC12CC(O)C(O)C=C1c1cc(O)cc(O)c1C(=O)O2,[M-H]-,62503,62505,277.07176,150,20.0,CC12CC(O)C(O)C=C1c1c(C(=O)O2)c(O)cc(O)c1,4 +neg,val,452,NEG-C003226,CC12CCC(=O)N1c1ccccc1C(=O)N2CC(=O)NCCn1ncnn1,[M-H]-,177857,177859,368.14766,9,20.0,CC12CCC(=O)N1c1ccccc1C(=O)N2CC(=O)NCCn1ncnn1,5 +neg,val,453,NEG-C003227,CC12CCC(C(=O)N(NC(=O)c3ccccc3Cl)C1=O)C2(C)C,[M-H]-,174069,174071,333.10114,4,20.0,CC12CCC(C(=O)N(NC(=O)c3ccccc3Cl)C1=O)C2(C)C,2 +neg,val,454,NEG-C003234,CC1=C(C#N)C(c2ccc3n[nH]c(C)c3c2)C(C#N)=C(C)N1,[M-H]-,162660,162662,288.12547,14,20.0,CC1=C(C#N)C(c2cc3c(C)[nH]nc3cc2)C(C#N)=C(C)N1,4 +neg,val,455,NEG-C003237,CC1=C(C(=O)N(C)Cc2nc3ccccc3[nH]2)CCO1,[M-H]-,96083,96085,270.1248,26,20.0,CC1=C(C(=O)N(C)Cc2nc3ccccc3[nH]2)CCO1,4 +neg,val,456,NEG-C003238,CC1=C(C(=O)N2CCN(S(=O)(=O)c3ccc(C(=O)O)cc3)CC2)CCC1,[M-H]-,530864,530866,377.11767,18,20.0,CC1=C(C(=O)N2CCN(S(=O)(=O)c3ccc(C(=O)O)cc3)CC2)CCC1,7 +neg,val,457,NEG-C003247,CC1=C(C(=O)Nc2ccccc2)C(c2cn(C)nc2C)NC(=O)N1,[M-H]-,177314,177316,324.1466,22,60.0,CC1=C(C(=O)Nc2ccccc2)C(c2cn(C)nc2C)NC(=O)N1,7 +neg,val,458,NEG-C003248,CC1=C(C(=O)Nc2ccccc2C)C(c2ccccc2OCc2ccccc2)n2nnnc2N1,[M-H]-,384305,384307,451.1888,66,20.0,CC1=C(C(=O)Nc2ccccc2C)C(c2ccccc2OCc2ccccc2)n2nnnc2N1,5 +neg,val,459,NEG-C003254,CC1=C(C(=O)O)/C(=C\CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(OC(=O)/C=C\c2ccc(O)cc2)C1,[M-H]-,369122,369124,491.15589,43,20.0,CC1=C(C(=O)O)/C(=C\CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(OC(=O)/C=C\c2ccc(O)cc2)C1,4 +neg,val,460,NEG-C003263,CC1=C(C(=O)OC(C)C)C(c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)NC(=O)N1,[M-H]-,364572,364574,433.16814,7,20.0,CC1=C(C(=O)OC(C)C)C(c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)NC(=O)N1,4 +neg,val,461,NEG-C003277,CC1=C(CC/C(C)=C/C(=O)O)[C@@]2(C)CCCC(C)(C)C2CC1=O,[M-H]-,301358,301360,317.21222,4,20.0,CC1=C(CC/C(C)=C/C(=O)O)[C@@]2(C)CCCC(C)(C)C2CC1=O,4 +neg,val,462,NEG-C003280,CC1=C(COC2OC(CO)C(O)C(O)C2O)C(C(CO)C(=O)O)CC1,[M-H]-,154503,154505,361.15041,51,20.0,CC1=C(COC2OC(CO)C(O)C(O)C2O)C(C(CO)C(=O)O)CC1,4 +neg,val,463,NEG-C003287,CC1=C(c2ccccc2)S(=O)(=O)N=C1N1CCCN(C(=O)NC2CCCCC2)CC1,[M-H]-,345187,345189,429.19659,17,20.0,CC1=C(c2ccccc2)S(=O)(=O)N=C1N1CCCN(C(=O)NC2CCCCC2)CC1,1 +neg,val,464,NEG-C003288,CC1=C(c2ccccc2)S(=O)(=O)N=C1N1CCCN(C(=O)Nc2cccc(C#N)c2)CC1,[M-H]-,352782,352784,448.14488,6,20.0,CC1=C(c2ccccc2)S(=O)(=O)N=C1N1CCCN(C(=O)Nc2cccc(C#N)c2)CC1,7 +neg,val,465,NEG-C003291,CC1=C2C(=O)C=C(CO)C2C2OC(=O)C(CS(=O)(=O)O)C2C(OC(=O)Cc2ccc(O)cc2)C1,[M-H]-,354138,354140,491.10174,44,60.0,CC1=C2C(=O)C=C(CO)C2C2OC(=O)C(CS(=O)(=O)O)C2C(OC(=O)Cc2ccc(O)cc2)C1,4 +neg,val,466,NEG-C003307,CC1=CC(=O)NS(=O)(=O)O1,[M-H]-,424710,424712,161.98665,14,20.0,CC1=CC(=O)NS(=O)(=O)O1,7 +neg,val,467,NEG-C003308,CC1=CC(=O)[C@@H](O)[C@@]2(C)C1C[C@H]1OC(=O)[C@H](O)[C@@]3(O)[C@@H](C)[C@@H](O)[C@H](O)C2[C@@]13C,[M-H]-,299871,299873,395.17114,3,30.0,CC1=CC(=O)[C@@H](O)[C@@]2(C)C1C[C@H]1OC(=O)[C@H](O)[C@@]3(O)[C@@H](C)[C@@H](O)[C@H](O)C2[C@@]13C,0 +neg,val,468,NEG-C003312,CC1=CC(=O)[C@@H](O)[C@]2(C)[C@H]3[C@@]4(O)OC[C@@]35[C@@H](C[C@@H]12)OC(=O)[C@H](O)[C@@]5(O)[C@@]1(CO1)[C@H]4O,[M-H]-,293859,293861,423.12967,150,60.0,CC1=CC(=O)[C@@H](O)[C@]2(C)[C@H]3[C@@]4(O)OC[C@@]35[C@@H](C[C@@H]12)OC(=O)[C@H](O)[C@@]5(O)[C@@]1(CO1)[C@H]4O,4 +neg,val,469,NEG-C003314,CC1=CC23[C@H](C=C(C(=O)O)[C@@H]2COC(=O)[C@]3(O)CO)[C@@H]1C,[M-H]-,101678,101680,293.10306,51,30.0,CC1=CC23[C@H](C=C(C(=O)O)[C@@H]2COC(=O)[C@]3(O)CO)[C@@H]1C,4 +neg,val,470,NEG-C003317,CC1=CCC(C(=O)O)C(C(=O)Nc2ccc(-c3cn4cccc(C)c4n3)cc2)C1,[M-H]-,492043,492045,388.16667,72,20.0,CC1=CCC(C(=O)O)C(C(=O)Nc2ccc(-c3cn4cccc(C)c4n3)cc2)C1,4 +neg,val,471,NEG-C003325,CC1=C\[C@@H](O)CC(=O)Cc2nc(co2)C(=O)N2CCC=C2C(=O)O[C@H](C(C)C)[C@H](C)/C=C/C(=O)NC\C=C\1,[M-H]-,400126,400128,524.24022,70,30.0,CC1=C\[C@@H](O)CC(=O)Cc2nc(co2)C(=O)N2CCC=C2C(=O)O[C@H](C(C)C)[C@H](C)/C=C/C(=O)NC\C=C\1,12 +neg,val,472,NEG-C003326,CC1=NC(=O)C=CC1C(=O)O,[M-H]-,433403,433405,152.03532,9,20.0,CC1=NC(=O)C=CC1C(=O)O,4 +neg,val,473,NEG-C003347,CC1=Nc2cccc(C(=O)O)c2C1(C)C,[M-H]-,449552,449554,202.08735,13,20.0,CC1=Nc2cccc(C(=O)O)c2C1(C)C,3 +neg,val,474,NEG-C003351,CC1C(=O)CC2C3CCC(C(=O)O)C12CC3(C)CO,[M-H]-,111738,111740,265.14453,10,45.0,CC1C(=O)CC2C3CCC(C(=O)O)C12CC3(C)CO,3 +neg,val,475,NEG-C003369,CC1CC(C(=O)NC2CCCN(S(C)(=O)=O)C2)CCO1,[M-H]-,53652,53654,303.1384,12,60.0,CC1CC(C(=O)NC2CCCN(S(C)(=O)=O)C2)CCO1,4 +neg,val,476,NEG-C003372,CC1CC(C(=O)O)CN(C(=O)Cc2ccc3c(c2)CCCO3)C1,[M-H]-,229835,229837,316.15543,11,20.0,CC1CC(C(=O)O)CN(C(=O)Cc2cc3c(cc2)OCCC3)C1,7 +neg,val,477,NEG-C003384,CC1CC(NC(=O)Nc2cnc(C(C)(C)C)nc2)C1,[M-H]-,77946,77948,261.17208,3,20.0,CC1CC(NC(=O)Nc2cnc(C(C)(C)C)nc2)C1,5 +neg,val,478,NEG-C003385,CC1CC(NS(=O)(=O)c2cc(F)ccc2NCC(=O)N(C)C)C1,[M-H]-,460191,460193,342.12932,46,20.0,CC1CC(NS(=O)(=O)c2c(NCC(=O)N(C)C)ccc(F)c2)C1,4 +neg,val,479,NEG-C003387,CC1CC(O)/C=C/C(O)C(O)CC(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1,[M-H]-,220270,220272,399.08522,95,20.0,CC1CC(O)/C=C/C(O)C(O)CC(=O)Cc2c(C(=O)O1)c(O)cc(O)c2Cl,4 +neg,val,480,NEG-C003411,CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C(=O)O)C5CCC43C)C2C1(C)O,[M-H]-,407386,407388,501.32216,4,20.0,CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C(=O)O)C5CCC43C)C2C1(C)O,3 +neg,val,481,NEG-C003413,CC1CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C(=O)O)C(=CCC4C5(C)CCC(OC6OC(C)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1C,[M-H]-,556150,556152,793.43798,10,20.0,CC1CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C(=O)O)C(=CCC4C5(C)CCC(OC6OC(C)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1C,4 +neg,val,482,NEG-C003425,CC1CCC23COC(=O)C2=CC(O)CC3C1(C)CCc1ccoc1,[M-H]-,297291,297293,329.17583,18,45.0,CC1CCC23COC(=O)C2=CC(O)CC3C1(C)CCc1cocc1,4 +neg,val,483,NEG-C003427,CC1CCC2C(C(=O)O)=CC3(O)CC(C)(C)CC123,[M-H]-,111631,111633,249.14962,31,20.0,CC1CCC2C(C(=O)O)=CC3(O)CC(C)(C)CC123,7 +neg,val,484,NEG-C003432,CC1CCC2C(C)(C)CC(C)(CO)C2(O)C1C(=O)O,[M-H]-,114979,114981,269.17583,27,45.0,CC1CCC2C(C)(C)CC(C)(CO)C2(O)C1C(=O)O,7 +neg,val,485,NEG-C003434,CC1CCC2C(C)(C)[C@H](O)CC[C@]2(C)C12Cc1c(O)cc3c(c1O2)CN(C(CCC(=O)O)C(=O)O)C3=O,[M-H]-,400641,400643,514.24464,59,60.0,CC1CCC2C(C)(C)[C@H](O)CC[C@]2(C)C12Cc1c(O)cc3C(=O)N(C(CCC(=O)O)C(=O)O)Cc3c1O2,4 +neg,val,486,NEG-C003437,CC1CCCC(O)(CNC(=O)C2CCC(=O)N2)C1,[M-H]-,52709,52711,253.15577,27,45.0,CC1CCCC(O)(CNC(=O)C2CCC(=O)N2)C1,7 +neg,val,487,NEG-C003443,CC1CCCC2OC2C(=O)c2c(O)cc(O)cc2CC(=O)O1,[M-H]-,136332,136334,305.10306,18,20.0,CC1CCCC2OC2C(=O)c2c(cc(O)cc2O)CC(=O)O1,9 +neg,val,488,NEG-C003453,CC1CCCCN1S(=O)(=O)c1ccccc1C(=O)O,[M-H]-,48074,48076,282.08055,35,60.0,CC1CCCCN1S(=O)(=O)c1ccccc1C(=O)O,4 +neg,val,489,NEG-C003456,CC1CCCN(C(=O)C(Cc2cn(-c3cncc(C(=O)O)c3)nn2)C2CC2)C1,[M-H]-,295578,295580,382.18846,10,30.0,CC1CCCN(C(=O)C(Cc2cn(-c3cncc(C(=O)O)c3)nn2)C2CC2)C1,7 +neg,val,490,NEG-C003457,CC1CCCN(C(=O)C2CCCOC2)C1C(=O)O,[M-H]-,52527,52529,254.13978,43,20.0,CC1CCCN(C(=O)C2CCCOC2)C1C(=O)O,4 +neg,val,491,NEG-C003464,CC1CCCN(S(=O)(=O)c2csc(C(=O)O)c2)CC1,[M-H]-,31017,31019,302.05262,16,20.0,CC1CCCN(S(=O)(=O)c2csc(C(=O)O)c2)CC1,4 +neg,val,492,NEG-C003476,CC1CCN(C(=O)Nc2cc(C(C)(C)C)nn2C)CC12CCC2,[M-H]-,237745,237747,317.23469,15,60.0,CC1CCN(C(=O)Nc2cc(C(C)(C)C)nn2C)CC12CCC2,4 +neg,val,493,NEG-C003478,CC1CCN(C(=O)Nc2cnn(CC(F)F)c2)CCS1(=O)=O,[M-H]-,31222,31224,335.09949,14,60.0,CC1CCN(C(=O)Nc2cn(CC(F)F)nc2)CCS1(=O)=O,6 +neg,val,494,NEG-C003480,CC1CCN(C(=O)c2cc3c(s2)CCC(C(=O)NCc2cccnc2)C3)CC1,[M-H]-,342012,342014,396.17512,3,20.0,CC1CCN(C(=O)c2cc3c(CCC(C(=O)NCc4cnccc4)C3)s2)CC1,4 +neg,val,495,NEG-C003488,CC1CCN(S(=O)(=O)c2cc(C(=O)NCc3ccc(Br)cc3)n(C)c2)CC1,[M-H]-,263631,263633,452.0649,6,60.0,CC1CCN(S(=O)(=O)c2cc(C(=O)NCc3ccc(Br)cc3)n(C)c2)CC1,3 +neg,val,496,NEG-C003502,CC1CCc2c(sc(NC(=O)c3cccnc3Cl)c2C#N)C1,[M-H]-,120074,120076,330.04734,18,45.0,CC1CCc2c(sc(NC(=O)c3cccnc3Cl)c2C#N)C1,7 +neg,val,497,NEG-C003506,CC1CCc2oc3ccc(NS(=O)(=O)c4cccs4)cc3c2C1,[M-H]-,169584,169586,346.05771,5,20.0,CC1CCc2c(C1)c1c(ccc(NS(=O)(=O)c3cccs3)c1)o2,7 +neg,val,498,NEG-C003510,CC1CCn2ncc(C(=O)NS(=O)(=O)c3ccc(Cl)cn3)c2C1,[M-H]-,63223,63225,353.04806,18,60.0,CC1CCn2ncc(C(=O)NS(=O)(=O)c3ncc(Cl)cc3)c2C1,7 +neg,val,499,NEG-C003513,CC1CN(C(=O)CCCc2nc3ccccc3c(=O)[nH]2)Cc2ccccc21,[M-H]-,335910,335912,360.17175,17,20.0,CC1CN(C(=O)CCCc2nc3ccccc3c(=O)[nH]2)Cc2ccccc21,7 +neg,val,500,NEG-C003515,CC1CN(C(=O)Cn2cc(NC(=O)NCC(C)(O)c3cccc(Cl)c3)cn2)CC(C)O1,[M-H]-,323879,323881,448.17571,6,30.0,CC1CN(C(=O)Cn2cc(NC(=O)NCC(C)(O)c3cc(Cl)ccc3)cn2)CC(C)O1,4 +neg,val,501,NEG-C003516,CC1CN(C(=O)NCc2ccc(-n3ccnc3)nc2)CC(c2ccccc2)O1,[M-H]-,542439,542441,376.1779,9,20.0,CC1CN(C(=O)NCc2cnc(-n3ccnc3)cc2)CC(c2ccccc2)O1,4 +neg,val,502,NEG-C003522,CC1CN(C(=O)c2cnc3nc[nH]c3c2)CCC1c1ccccc1,[M-H]-,253507,253509,319.15643,49,60.0,CC1CN(C(=O)c2cnc3nc[nH]c3c2)CCC1c1ccccc1,4 +neg,val,503,NEG-C003524,CC1CN(CC(=O)Nc2sc3c(c2C#N)CCCC3)CC(C)O1,[M-H]-,189839,189841,332.14382,13,20.0,CC1CN(CC(=O)Nc2sc3c(c2C#N)CCCC3)CC(C)O1,3 +neg,val,504,NEG-C003526,CC1CN(CCNC(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3)c2)CCO1,[M-H]-,323136,323138,416.16495,16,20.0,CC1CN(CCNC(=O)c2cc(S(=O)(=O)N(C)c3ccccc3)ccc2)CCO1,4 +neg,val,505,NEG-C003530,CC1CN(S(=O)(=O)c2ccc3c4c(cccc24)C(=O)N3)CC(C)O1,[M-H]-,171764,171766,345.09145,11,60.0,CC1CN(S(=O)(=O)c2ccc3c4c(cccc24)C(=O)N3)CC(C)O1,5 +neg,val,506,NEG-C003537,CC1COCCN1C(=O)CC1(CC(=O)O)CCCC1,[M-H]-,78926,78928,268.15543,15,45.0,CC1COCCN1C(=O)CC1(CC(=O)O)CCCC1,4 +neg,val,507,NEG-C003540,CC1Cc2cc(C(O)=C3C(=O)C(=O)N(CCN(C)C)C3c3cccc(Cl)c3)ccc2O1,[M-H]-,366196,366198,439.14301,56,20.0,CC1Cc2c(ccc(C(O)=C3C(=O)C(=O)N(CCN(C)C)C3c3cc(Cl)ccc3)c2)O1,7 +neg,val,508,NEG-C003547,CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,[M-H]-,125740,125742,364.05281,48,20.0,CC1Cc2ccccc2N1NC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1,12 +neg,val,509,NEG-C003552,CC1NC(=O)CNC(=O)C(C(C)C)NC(=O)C(C)NC(=O)C(Cc2c[nH]c3ccccc23)NC1=O,[M-H]-,371381,371383,483.23614,33,20.0,CC1NC(=O)CNC(=O)C(C(C)C)NC(=O)C(C)NC(=O)C(Cc2c[nH]c3ccccc23)NC1=O,4 +neg,val,510,NEG-C003563,CC1OC(OC2C(=O)c3c(O)cc(O)cc3OC2c2ccc(O)c(O)c2)C(O)C(O)C1O,[M-H]-,314567,314569,449.10894,61,20.0,CC1OC(OC2C(=O)c3c(O)cc(O)cc3OC2c2ccc(O)c(O)c2)C(O)C(O)C1O,7 +neg,val,511,NEG-C003565,CC1OC(OC2C(C)OC(OC3C(O)C(OC4(COC(=O)/C=C/c5ccc(O)cc5)OC(CO)C(O)C4O)OC(CO)C3OC(=O)/C=C/c3ccc(O)cc3)C(O)C2O)C(O)C(O)C1O,[M-H]-,420692,420694,925.29831,13,20.0,CC1OC(OC2C(C)OC(OC3C(O)C(OC4(COC(=O)/C=C/c5ccc(O)cc5)OC(CO)C(O)C4O)OC(CO)C3OC(=O)/C=C/c3ccc(O)cc3)C(O)C2O)C(O)C(O)C1O,3 +neg,val,512,NEG-C003579,CC1OC(OC2C(OC3C(O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5[C@@H]7CC(C)(C)C[C@@H](O)[C@]7(C)CC[C@]56C)C4(C)C)OC(C(=O)O)C(O)C3O)OC(CO)C(O)C2O)C(O)C(O)C1O,[M-H]-,556670,556672,925.51662,16,45.0,CC1OC(OC2C(OC3C(O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5[C@@H]7CC(C)(C)C[C@@H](O)[C@]7(C)CC[C@]56C)C4(C)C)OC(C(=O)O)C(O)C3O)OC(CO)C(O)C2O)C(O)C(O)C1O,5 +neg,val,513,NEG-C003580,CC1OC(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(C(=O)OC5OC(CO)C(O)C(O)C5O)CCC34C(=O)O)C2(C)C)C(O)C(O)C1O,[M-H]-,556137,556139,793.43798,6,20.0,CC1OC(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(C(=O)OC5OC(CO)C(O)C(O)C5O)CCC34C(=O)O)C2(C)C)C(O)C(O)C1O,3 +neg,val,514,NEG-C003582,CC1OC(OCC2OC(Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)C(O)C(O)C2O)C(O)C(O)C1O,[M-H]-,393466,393468,593.15119,8,45.0,CC1OC(OCC2OC(Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)C(O)C(O)C2O)C(O)C(O)C1O,3 +neg,val,515,NEG-C003583,CC1OC(OCC2OC(Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O,[M-H]-,412944,412946,739.2091,5,45.0,CC1OC(OCC2OC(Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O,10 +neg,val,516,NEG-C003590,CC1OC2(CCN(C(=O)NCc3ccccc3Cl)CC2)NC1=O,[M-H]-,141366,141368,336.11204,14,60.0,CC1OC2(CCN(C(=O)NCc3ccccc3Cl)CC2)NC1=O,7 +neg,val,517,NEG-C003616,CCC(=O)N1CCC(NS(=O)(=O)c2cncc(Cl)c2)C1,[M-H]-,28920,28922,316.05281,67,60.0,CCC(=O)N1CCC(NS(=O)(=O)c2cc(Cl)cnc2)C1,7 +neg,val,518,NEG-C003618,CCC(=O)N1CCCCC1C(=O)NC1CC(=O)N(c2cccc(OC)c2)C1,[M-H]-,298002,298004,372.19288,76,20.0,CCC(=O)N1CCCCC1C(=O)NC1CC(=O)N(c2cc(OC)ccc2)C1,4 +neg,val,519,NEG-C003630,CCC(=O)NNC(=O)c1ccc(-n2nnnc2C2(Nc3ccccc3)CCCCC2)cc1,[M-H]-,547675,547677,432.21535,32,20.0,CCC(=O)NNC(=O)c1ccc(-n2nnnc2C2(Nc3ccccc3)CCCCC2)cc1,7 +neg,val,520,NEG-C003631,CCC(=O)NS(=O)(=O)c1ccc(-c2c(-c3ccccc3)noc2C)cc1,[M-H]-,246671,246673,369.09145,15,60.0,CCC(=O)NS(=O)(=O)c1ccc(-c2c(C)onc2-c2ccccc2)cc1,20 +neg,val,521,NEG-C003632,CCC(=O)NS(=O)(=O)c1ccc(NC(=O)Cc2ccc(Br)c(Oc3cc(Cl)cc(C#N)c3)c2F)c(Cl)c1,[M-H]-,361615,361617,625.93606,40,20.0,CCC(=O)NS(=O)(=O)c1cc(Cl)c(NC(=O)Cc2c(F)c(Oc3cc(Cl)cc(C#N)c3)c(Br)cc2)cc1,7 +neg,val,522,NEG-C003635,CCC(=O)Nc1c2c(nn1-c1cccc(Cl)c1)C[S+]([O-])C2,[M-H]-,453777,453779,322.04225,77,30.0,CCC(=O)Nc1c2C[S+]([O-])Cc2nn1-c1cccc(Cl)c1,4 +neg,val,523,NEG-C003637,CCC(=O)Nc1ccc(-c2nc3c(C)cccc3c(=O)o2)cc1,[M-H]-,204143,204145,307.10882,11,45.0,CCC(=O)Nc1ccc(-c2nc3c(C)cccc3c(=O)o2)cc1,7 +neg,val,524,NEG-C003645,CCC(=O)Nc1ccc(NC(=O)CC2OC(=O)c3ccccc32)cc1,[M-H]-,246489,246491,337.11938,13,20.0,CCC(=O)Nc1ccc(NC(=O)CC2OC(=O)c3ccccc32)cc1,7 +neg,val,525,NEG-C003647,CCC(=O)Nc1ccc(NC(=O)c2cc(C(F)(F)F)nn2C)cc1,[M-H]-,89938,89940,339.10743,43,20.0,CCC(=O)Nc1ccc(NC(=O)c2cc(C(F)(F)F)nn2C)cc1,7 +neg,val,526,NEG-C003650,CCC(=O)Nc1cccc(C(=O)N2CCCC(C(=O)O)C2)c1,[M-H]-,142764,142766,303.13503,6,30.0,CCC(=O)Nc1cccc(C(=O)N2CCCC(C(=O)O)C2)c1,6 +neg,val,527,NEG-C003660,CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@@]21C,[M-H]-,400478,400480,519.21551,5,30.0,CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@@]21C,1 +neg,val,528,NEG-C003661,CCC(=O)O[C@@H](O[P@](=O)(CCCCc1ccccc1)CC(=O)N1C[C@H](C2CCCCC2)C[C@H]1C(=O)O)C(C)C,[M-H]-,407285,407287,562.29391,8,15.0,CCC(=O)O[C@@H](O[P@](=O)(CCCCc1ccccc1)CC(=O)N1C[C@H](C2CCCCC2)C[C@H]1C(=O)O)C(C)C,15 +neg,val,529,NEG-C003663,CCC(=O)c1cc(-c2ccc(Cl)cc2)n(-c2ccc(S(N)(=O)=O)cc2)c1C,[M-H]-,279208,279210,401.07322,6,20.0,CCC(=O)c1c(C)n(-c2ccc(S(N)(=O)=O)cc2)c(-c2ccc(Cl)cc2)c1,4 +neg,val,530,NEG-C003668,CCC(C(=O)NCC(O)c1ccc(-c2ccco2)cc1)c1ccccc1,[M-H]-,490180,490182,348.16052,8,20.0,CCC(C(=O)NCC(O)c1ccc(-c2ccco2)cc1)c1ccccc1,4 +neg,val,531,NEG-C003679,CCC(C(=O)Nc1cccc(-c2cn3c(n2)SCC3)c1)c1ccccc1,[M-H]-,311497,311499,362.13326,3,30.0,CCC(C(=O)Nc1cccc(-c2cn3c(n2)SCC3)c1)c1ccccc1,3 +neg,val,532,NEG-C003688,CCC(C(=O)O)N(C)C(=O)Cc1csc(C)n1,[M-H]-,17384,17386,255.08089,28,20.0,CCC(C(=O)O)N(C)C(=O)Cc1csc(C)n1,4 +neg,val,533,NEG-C003689,CCC(C(=O)O)N(C)C(=O)c1ccc(C)cc1Cl,[M-H]-,507663,507665,268.07459,5,30.0,CCC(C(=O)O)N(C)C(=O)c1c(Cl)cc(C)cc1,3 +neg,val,534,NEG-C003694,CCC(C(=O)O)n1cccn1,[M-H]-,557671,557673,153.06695,5,20.0,CCC(C(=O)O)n1cccn1,2 +neg,val,535,NEG-C003695,CCC(C(=O)O)n1nc(C(F)(F)F)c2c1CCC2,[M-H]-,447933,447935,261.08564,17,30.0,CCC(C(=O)O)n1nc(C(F)(F)F)c2c1CCC2,7 +neg,val,536,NEG-C003700,CCC(C)(C)C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,[M-H]-,144011,144013,347.11834,20,20.0,CCC(C)(C)C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,7 +neg,val,537,NEG-C003708,CCC(C)(OC(C)=O)C(=O)O[C@H]1[C@H](OC(C)=O)[C@]2(CO)[C@H](O)[C@H](O)[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7OC[C@H](O)[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2CC1(C)C,[M-H]-,428151,428153,1291.59645,4,30.0,CCC(C)(OC(C)=O)C(=O)O[C@H]1[C@H](OC(C)=O)[C@]2(CO)[C@H](O)[C@H](O)[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7OC[C@H](O)[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2CC1(C)C,1 +neg,val,538,NEG-C003738,CCC(C)C1NC(=O)C2CCCN2C(=O)C(C(C)C)NC(=O)c2ccccc2NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(C)NC(=O)C(C(C)O)NC1=O,[M-H]-,555860,555862,762.3832,50,60.0,CCC(C)C1NC(=O)C2CCCN2C(=O)C(C(C)C)NC(=O)c2ccccc2NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(C)NC(=O)C(C(C)O)NC1=O,4 +neg,val,539,NEG-C003741,CCC(C)CC(C)CC(CO)CC(C)/C=C(C)/C=C(/CC(C)C(=O)O)C(=O)O,[M-H]-,361279,361281,395.2803,4,20.0,CCC(C)CC(C)CC(CO)CC(C)/C=C(C)/C=C(/CC(C)C(=O)O)C(=O)O,4 +neg,val,540,NEG-C003747,CCC(C)N(CC(=O)O)C(=O)c1ccc(F)cc1,[M-H]-,507788,507790,252.10415,20,60.0,CCC(C)N(CC(=O)O)C(=O)c1ccc(F)cc1,7 +neg,val,541,NEG-C003749,CCC(C)NC(=O)Cn1cccc(-c2nc(-c3ccc(OC)c(OC)c3)no2)c1=O,[M-H]-,318707,318709,411.16739,7,20.0,CCC(C)NC(=O)Cn1cccc(-c2nc(-c3ccc(OC)c(OC)c3)no2)c1=O,4 +neg,val,542,NEG-C003758,CCC(C)[C@@H](CO)NC(=O)C1CCN(c2ccc3nnnn3n2)CC1,[M-H]-,521304,521306,346.1997,3,60.0,CCC(C)[C@@H](CO)NC(=O)C1CCN(c2nn3nnnc3cc2)CC1,4 +neg,val,543,NEG-C003763,CCC(C)c1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1,[M-H]-,262980,262982,368.17281,12,60.0,CCC(C)c1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1,7 +neg,val,544,NEG-C003765,CCC(C)c1ccc(S(=O)(=O)N2CC(=O)Nc3ccccc32)cc1,[M-H]-,217610,217612,343.11219,10,60.0,CCC(C)c1ccc(S(=O)(=O)N2CC(=O)Nc3ccccc32)cc1,7 +neg,val,545,NEG-C003768,CCC(C)n1[nH]c(=O)c2c1NC(=O)CSC2c1ccc(Cl)cc1Cl,[M-H]-,129358,129360,384.03458,47,30.0,CCC(C)n1[nH]c(=O)c2c1NC(=O)CSC2c1c(Cl)cc(Cl)cc1,4 +neg,val,546,NEG-C003769,CCC(C)n1ncc(C(=O)Nc2ccnc(OCCN(C)C)c2)c1C1CC1,[M-H]-,484999,485001,370.22485,4,20.0,CCC(C)n1ncc(C(=O)Nc2cc(OCCN(C)C)ncc2)c1C1CC1,4 +neg,val,547,NEG-C003784,CCC(CC)C(=O)NCCNc1ccc(-n2cccn2)nn1,[M-H]-,111383,111385,301.17823,17,45.0,CCC(CC)C(=O)NCCNc1ccc(-n2cccn2)nn1,7 +neg,val,548,NEG-C003794,CCC(CC)COC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)Oc1ccccc1,[M-H]-,395654,395656,601.21812,14,20.0,CCC(CC)COC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)Oc1ccccc1,7 +neg,val,549,NEG-C003797,CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O,[M-H]-,79128,79130,283.16633,10,20.0,CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O,12 +neg,val,550,NEG-C003799,CCC(CC)c1nnc(NC(=O)CS(=O)(=O)Cc2ccccc2)s1,[M-H]-,463602,463604,366.09516,26,20.0,CCC(CC)c1nnc(NC(=O)CS(=O)(=O)Cc2ccccc2)s1,7 +neg,val,551,NEG-C003809,CCC(CO)NC(=O)c1ccccc1C(=O)c1ccc(Cl)cc1,[M-H]-,209085,209087,330.09024,36,30.0,CCC(CO)NC(=O)c1ccccc1C(=O)c1ccc(Cl)cc1,7 +neg,val,552,NEG-C003821,CCC(NC(=O)CCC1CCNC1)c1ncc(-c2ccccc2)[nH]1,[M-H]-,268714,268716,325.20339,12,20.0,CCC(NC(=O)CCC1CCNC1)c1ncc(-c2ccccc2)[nH]1,4 +neg,val,553,NEG-C003823,CCC(NC(=O)Cc1c(C)nn(C)c1C)(C(=O)O)c1ccc(Cl)cc1,[M-H]-,223363,223365,362.12769,46,20.0,CCC(NC(=O)Cc1c(C)n(C)nc1C)(C(=O)O)c1ccc(Cl)cc1,4 +neg,val,554,NEG-C003830,CCC(NC(=O)c1ccc(CNC(=O)C2CCCO2)cc1)C(=O)O,[M-H]-,525914,525916,333.1456,36,20.0,CCC(NC(=O)c1ccc(CNC(=O)C2CCCO2)cc1)C(=O)O,4 +neg,val,555,NEG-C003838,CCC(O)(C(=O)O)c1cccc(Cl)c1,[M-H]-,1206,1208,213.0324,10,20.0,CCC(O)(C(=O)O)c1cc(Cl)ccc1,6 +neg,val,556,NEG-C003842,CCC(Oc1ccc(F)cc1)C(=O)Nc1nc2c(s1)CCCC2,[M-H]-,468570,468572,333.10785,7,20.0,CCC(Oc1ccc(F)cc1)C(=O)Nc1nc2c(s1)CCCC2,4 +neg,val,557,NEG-C003863,CCC1(C)Cc2c(sc3nnn(CC(=O)Nc4cccc(Cl)c4)c(=O)c23)CO1,[M-H]-,248394,248396,417.07936,11,30.0,CCC1(C)Cc2c(CO1)sc1c2c(=O)n(CC(=O)Nc2cc(Cl)ccc2)nn1,4 +neg,val,558,NEG-C003890,CCC1C(=O)NCCN1CC(=O)Nc1cccc(F)c1,[M-H]-,454714,454716,278.13103,13,60.0,CCC1C(=O)NCCN1CC(=O)Nc1cc(F)ccc1,4 +neg,val,559,NEG-C003893,CCC1C(C(=O)O)CCN1S(=O)(=O)c1c(C)ccc2cccnc12,[M-H]-,180326,180328,347.1071,41,20.0,CCC1C(C(=O)O)CCN1S(=O)(=O)c1c2ncccc2ccc1C,4 +neg,val,560,NEG-C003896,CCC1CC(C(=O)Nc2ccc(C)c(S(=O)(=O)Nc3ccc(Cl)cc3)c2)CC(=O)N1,[M-H]-,316853,316855,448.11033,18,60.0,CCC1CC(C(=O)Nc2cc(S(=O)(=O)Nc3ccc(Cl)cc3)c(C)cc2)CC(=O)N1,5 +neg,val,561,NEG-C003911,CCC1COCCN1CCOc1cccc(C(=O)O)c1,[M-H]-,109461,109463,278.13978,4,30.0,CCC1COCCN1CCOc1cccc(C(=O)O)c1,4 +neg,val,562,NEG-C003929,CCCC(=O)NC(=S)Nc1cccc(-c2nc3ncccc3o2)c1,[M-H]-,522753,522755,339.09212,15,30.0,CCCC(=O)NC(=S)Nc1cccc(-c2nc3ncccc3o2)c1,4 +neg,val,563,NEG-C003938,CCCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)C2CC2)c1,[M-H]-,98353,98355,338.07355,6,15.0,CCCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)C2CC2)c1,7 +neg,val,564,NEG-C003951,CCCC(=O)c1c(O)c(C)c(O)c(CC2=C(O)C(C)(C)C(=O)C(C(C)=O)=C2O)c1O,[M-H]-,341754,341756,417.15549,8,30.0,CCCC(=O)c1c(O)c(C)c(O)c(CC2=C(O)C(C)(C)C(=O)C(C(C)=O)=C2O)c1O,7 +neg,val,565,NEG-C003952,CCCC(=O)c1c(O)c(CC2=C(O)C(C)(C)C(=O)C(C(C)=O)=C2O)c(O)c(Cc2c(O)c(CC3=C(O)C(C)(C)C(=O)C(C(C)=O)=C3O)c(O)c(C(=O)CCC)c2O)c1O,[M-H]-,421587,421589,819.28696,18,20.0,CCCC(=O)c1c(O)c(Cc2c(O)c(CC3=C(O)C(C)(C)C(=O)C(C(C)=O)=C3O)c(O)c(C(=O)CCC)c2O)c(O)c(CC2=C(O)C(C)(C)C(=O)C(C(C)=O)=C2O)c1O,4 +neg,val,566,NEG-C003964,CCCC(CCC)C(=O)Nc1c2c(nc3c1CCC3)CCCC2,[M-H]-,300731,300733,313.22854,5,20.0,CCCC(CCC)C(=O)Nc1c2CCCc2nc2c1CCCC2,7 +neg,val,567,NEG-C003965,CCCC(CCC)C(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1,[M-H]-,194077,194079,388.16895,29,20.0,CCCC(CCC)C(=O)Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)cc1,7 +neg,val,568,NEG-C003967,CCCC(NC(=O)/C(C#N)=C/c1nc(Cl)ccc1Cl)c1ccc(OCCN2CCOCC2)cc1,[M-H]-,550471,550473,501.14657,5,20.0,CCCC(NC(=O)/C(C#N)=C/c1c(Cl)ccc(Cl)n1)c1ccc(OCCN2CCOCC2)cc1,2 +neg,val,569,NEG-C003975,CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)[C@H](C(=O)O)C(C)C,[M-H]-,369661,369663,434.21976,19,30.0,CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1)[C@H](C(=O)O)C(C)C,25 +neg,val,570,NEG-C003978,CCCCC(=O)NC(=S)Nc1cccc(NC(=O)c2ccco2)c1,[M-H]-,176143,176145,344.10744,16,20.0,CCCCC(=O)NC(=S)Nc1cccc(NC(=O)c2ccco2)c1,4 +neg,val,571,NEG-C003981,CCCCC(=O)Nc1ccc(C(=O)OC2CCCCC2)cc1,[M-H]-,476936,476938,302.17617,18,60.0,CCCCC(=O)Nc1ccc(C(=O)OC2CCCCC2)cc1,5 +neg,val,572,NEG-C003982,CCCCC(=O)Nc1ccc(NC(=O)c2cccs2)cc1OC,[M-H]-,180160,180162,331.11219,45,20.0,CCCCC(=O)Nc1ccc(NC(=O)c2cccs2)cc1OC,7 +neg,val,573,NEG-C003987,CCCCC(=O)Nc1nnc(COc2ccc(C(C)(C)C)cc2)s1,[M-H]-,233071,233073,346.15947,13,20.0,CCCCC(=O)Nc1nnc(COc2ccc(C(C)(C)C)cc2)s1,4 +neg,val,574,NEG-C003991,CCCCC(C(=O)O)N1C(=O)c2ccccc2C1=O,[M-H]-,64937,64939,260.09283,32,20.0,CCCCC(C(=O)O)N1C(=O)c2ccccc2C1=O,4 +neg,val,575,NEG-C004000,CCCCC(F)(F)C(=O)CC[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O,[M-H]-,301812,301814,389.21451,78,30.0,CCCCC(F)(F)C(=O)CC[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O,7 +neg,val,576,NEG-C004016,CCCCC1CCC(C(=O)NC2CCS(=O)(=O)C2)CC1,[M-H]-,115116,115118,300.16389,24,20.0,CCCCC1CCC(C(=O)NC2CCS(=O)(=O)C2)CC1,4 +neg,val,577,NEG-C004021,CCCCC1CCC(c2nc(C#N)c(NCCCN3CCOCC3)o2)CC1,[M-H]-,327144,327146,373.2609,4,20.0,CCCCC1CCC(c2nc(C#N)c(NCCCN3CCOCC3)o2)CC1,2 +neg,val,578,NEG-C004031,CCCCCC(O)c1c(O)cc2c(c1O)C(=O)c1c(O)cc(O)cc1C2=O,[M-H]-,482483,482485,371.11363,13,30.0,CCCCCC(O)c1c(O)cc2C(=O)c3c(C(=O)c2c1O)c(O)cc(O)c3,4 +neg,val,579,NEG-C004038,CCCCCCC(O)C(=O)O,[M-H]-,436425,436427,159.10267,16,30.0,CCCCCCC(O)C(=O)O,4 +neg,val,580,NEG-C004042,CCCCCCC1OC23OC1CCC2CCC(O)C3O,[M-H]-,521423,521425,283.19148,12,20.0,CCCCCCC1OC23OC1CCC2CCC(O)C3O,3 +neg,val,581,NEG-C004045,CCCCCCCC(=O)OC[C@@H](O)[C@@H](OC)[C@@H]1OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O,[M-H]-,488900,488902,471.24604,5,20.0,CCCCCCCC(=O)OC[C@@H](O)[C@@H](OC)[C@@H]1OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O,7 +neg,val,582,NEG-C004050,CCCCCCCC/C=C\CCCCCCC(O)C(=O)O,[M-H]-,238392,238394,297.24352,6,60.0,CCCCCCCC/C=C\CCCCCCC(O)C(=O)O,4 +neg,val,583,NEG-C004076,CCCCCCCCCCCc1c(O)cc(O)cc1C(=O)OC(CCC)CCCCCCCc1cc(OS(=O)(=O)O)cc(OS(=O)(=O)O)c1,[M-H]-,415552,415554,729.29839,15,20.0,CCCCCCCCCCCc1c(C(=O)OC(CCC)CCCCCCCc2cc(OS(=O)(=O)O)cc(OS(=O)(=O)O)c2)cc(O)cc1O,2 +neg,val,584,NEG-C004091,CCCCCCNC(=O)CC1SC(Nc2ccc(Cl)cc2)=NC1=O,[M-H]-,185931,185933,366.10485,16,30.0,CCCCCCNC(=O)CC1SC(Nc2ccc(Cl)cc2)=NC1=O,7 +neg,val,585,NEG-C004093,CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1,[M-H]-,498934,498936,626.30964,3,20.0,CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3c(ccc(C(=O)N(CCC(=O)OCC)c4ccccn4)c3)n2C)cc1,1 +neg,val,586,NEG-C004102,CCCCCCc1nnc(NC(=O)CCc2ccccc2)s1,[M-H]-,190704,190706,316.14891,7,20.0,CCCCCCc1nnc(NC(=O)CCc2ccccc2)s1,0 +neg,val,587,NEG-C004107,CCCCCN=C(N)N/N=C/c1c[nH]c2ccc(OC)cc12,[M-H]-,151345,151347,300.18298,11,60.0,CCCCCN=C(N)N/N=C/c1c[nH]c2c1cc(OC)cc2,4 +neg,val,588,NEG-C004108,CCCCCNC(=O)CC(C)CC1=NS(=O)(=O)c2ccccc2N1,[M-H]-,471189,471191,350.15439,9,45.0,CCCCCNC(=O)CC(C)CC1=NS(=O)(=O)c2ccccc2N1,5 +neg,val,589,NEG-C004119,CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O,[M-H]-,302044,302046,351.2177,18,15.0,CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O,12 +neg,val,590,NEG-C004124,CCCCCc1c(C)[nH]c(SCc2cc(C)ccc2C)nc1=O,[M-H]-,268615,268617,329.16931,4,45.0,CCCCCc1c(C)[nH]c(SCc2cc(C)ccc2C)nc1=O,3 +neg,val,591,NEG-C004135,CCCCN(C)S(=O)(=O)c1ccc(NC(=O)Cn2cnc3ccccc3c2=O)cc1,[M-H]-,318668,318670,427.14455,4,20.0,CCCCN(C)S(=O)(=O)c1ccc(NC(=O)Cn2cnc3ccccc3c2=O)cc1,7 +neg,val,592,NEG-C004137,CCCCN(CCCC)C(=O)CSc1nc2sc(C)c(C)c2c(=O)[nH]1,[M-H]-,477250,477252,380.14719,36,60.0,CCCCN(CCCC)C(=O)CSc1nc2sc(C)c(C)c2c(=O)[nH]1,7 +neg,val,593,NEG-C004152,CCCCNC(=O)CC1CCN(C(=O)c2[nH]c(C)cc2C)CC1,[M-H]-,237280,237282,318.2187,7,45.0,CCCCNC(=O)CC1CCN(C(=O)c2[nH]c(C)cc2C)CC1,3 +neg,val,594,NEG-C004159,CCCCNC(=O)NS(=O)(=O)c1ccc(N)cc1,[M-H]-,17948,17950,270.09179,12,20.0,CCCCNC(=O)NS(=O)(=O)c1ccc(N)cc1,2 +neg,val,595,NEG-C004162,CCCCNC(=O)c1ccccc1NC(=O)C1CCN(C(=O)C(C)(C)C)CC1,[M-H]-,491303,491305,386.24492,16,20.0,CCCCNC(=O)c1ccccc1NC(=O)C1CCN(C(=O)C(C)(C)C)CC1,4 +neg,val,596,NEG-C004168,CCCCNc1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1ccccc1,[M-H]-,469061,469063,363.10202,69,20.0,CCCCNc1c(Oc2ccccc2)c(S(N)(=O)=O)cc(C(=O)O)c1,12 +neg,val,597,NEG-C004170,CCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(OCCN(C)C)nc3)c2n1,[M-H]-,271567,271569,399.22625,12,45.0,CCCCNc1nc(N)c2[nH]c(=O)n(Cc3cnc(OCCN(C)C)cc3)c2n1,7 +neg,val,598,NEG-C004184,CCCCOc1c(Cl)cc(C(=O)Nc2nonc2CC)cc1Cl,[M-H]-,94957,94959,356.05742,68,20.0,CCCCOc1c(Cl)cc(C(=O)Nc2nonc2CC)cc1Cl,4 +neg,val,599,NEG-C004187,CCCCOc1ccc(/C=N/NC2=NC(=O)C(CC(=O)O)S2)cc1,[M-H]-,139385,139387,348.10235,69,20.0,CCCCOc1ccc(/C=N/NC2=NC(=O)C(CC(=O)O)S2)cc1,4 +neg,val,600,NEG-C004192,CCCCOc1ccc(C(=O)Nc2cc(N3CCCS3(=O)=O)ccc2C)cc1,[M-H]-,488208,488210,401.15405,32,20.0,CCCCOc1ccc(C(=O)Nc2cc(N3CCCS3(=O)=O)ccc2C)cc1,4 +neg,val,601,NEG-C004193,CCCCOc1ccc(C(=O)Nc2ccc(N3CCCCS3(=O)=O)cc2)cc1,[M-H]-,488197,488199,401.15405,16,20.0,CCCCOc1ccc(C(=O)Nc2ccc(N3CCCCS3(=O)=O)cc2)cc1,4 +neg,val,602,NEG-C004194,CCCCOc1ccc(C(=O)Nc2ccc(OC)c(N3CCCCC3=O)c2)cc1,[M-H]-,493026,493028,395.19763,5,20.0,CCCCOc1ccc(C(=O)Nc2ccc(OC)c(N3CCCCC3=O)c2)cc1,4 +neg,val,603,NEG-C004206,CCCCOc1ccc(NC(=S)Nc2ccc(C)cc2)cc1,[M-H]-,224930,224932,313.13801,7,20.0,CCCCOc1ccc(NC(=S)Nc2ccc(C)cc2)cc1,4 +neg,val,604,NEG-C004207,CCCCOc1ccc(S(=O)(=O)Nc2cnc(N(C)C)nc2N(C)C)cc1,[M-H]-,477298,477300,392.17619,5,45.0,CCCCOc1ccc(S(=O)(=O)Nc2cnc(N(C)C)nc2N(C)C)cc1,3 +neg,val,605,NEG-C004210,CCCCOc1cccc(C(=O)Nc2ncnc3sccc23)c1,[M-H]-,167236,167238,326.09687,4,20.0,CCCCOc1cccc(C(=O)Nc2c3ccsc3ncn2)c1,8 +neg,val,606,NEG-C004217,CCCCS(=N)(=O)CC[C@H](N)C(=O)O,[M-H]-,436533,436535,221.09654,7,60.0,CCCCS(=N)(=O)CC[C@H](N)C(=O)O,4 +neg,val,607,NEG-C004220,CCCCS(=O)(=O)N1CCN(Cc2nc3ccccc3[nH]2)CC1,[M-H]-,521161,521163,335.15472,3,20.0,CCCCS(=O)(=O)N1CCN(Cc2nc3ccccc3[nH]2)CC1,7 +neg,val,608,NEG-C004238,CCCCc1c(O)[nH]c(-c2ccccc2)c(C(=O)c2ccccc2)c1=O,[M-H]-,333162,333164,346.14487,78,20.0,CCCCc1c(O)[nH]c(-c2ccccc2)c(C(=O)c2ccccc2)c1=O,7 +neg,val,609,NEG-C004243,CCCCc1cc(=O)oc2c(C)c(OC(C)C(=O)N[C@@H](CCC(=O)O)C(=O)O)ccc12,[M-H]-,546214,546216,432.16639,18,60.0,CCCCc1cc(=O)oc2c1ccc(OC(C)C(=O)N[C@@H](CCC(=O)O)C(=O)O)c2C,7 +neg,val,610,NEG-C004264,CCCCc1nc(C)c(CC(=S)N(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,[M-H]-,552443,552445,500.2238,32,30.0,CCCCc1nc(C)c(CC(=S)N(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1,12 +neg,val,611,NEG-C004267,CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,[M-H]-,335480,335482,421.15491,30,30.0,CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1,25 +neg,val,612,NEG-C004272,CCCCc1oc2ccc(NS(C)(=O)=O)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1,[M-H]-,554255,554257,555.28982,40,60.0,CCCCc1c(C(=O)c2ccc(OCCCN(CCCC)CCCC)cc2)c2c(ccc(NS(C)(=O)=O)c2)o1,18 +neg,val,613,NEG-C004274,CCCCn1c(=O)c(C(=O)c2nn[nH]n2)c(O)c2ccccc21,[M-H]-,513005,513007,312.11021,65,20.0,CCCCn1c(=O)c(C(=O)c2nn[nH]n2)c(O)c2ccccc21,4 +neg,val,614,NEG-C004289,CCCN(CC(=O)O)C(=O)c1ccc(C)[nH]c1=O,[M-H]-,29476,29478,251.10373,34,20.0,CCCN(CC(=O)O)C(=O)c1ccc(C)[nH]c1=O,7 +neg,val,615,NEG-C004293,CCCN(CC(=O)O)S(=O)(=O)c1ccc(OC)c(F)c1,[M-H]-,505931,505933,304.06605,9,20.0,CCCN(CC(=O)O)S(=O)(=O)c1cc(F)c(OC)cc1,7 +neg,val,616,NEG-C004304,CCCN(CCC)S(=O)(=O)c1ccc(C(=O)O)cc1,[M-H]-,50789,50791,284.0962,15,60.0,CCCN(CCC)S(=O)(=O)c1ccc(C(=O)O)cc1,12 +neg,val,617,NEG-C004309,CCCN1C(=O)C(C)(C)COc2ccc(NS(=O)(=O)c3ccc(CC)s3)cc21,[M-H]-,296716,296718,421.12612,28,60.0,CCCN1C(=O)C(C)(C)COc2c1cc(NS(=O)(=O)c1ccc(CC)s1)cc2,4 +neg,val,618,NEG-C004321,CCCN1CCN(c2ccc(C(=O)NC3(C(=O)NCC#N)CCCCC3)cc2)CC1,[M-H]-,360661,360663,410.25615,7,30.0,CCCN1CCN(c2ccc(C(=O)NC3(C(=O)NCC#N)CCCCC3)cc2)CC1,4 +neg,val,619,NEG-C004325,CCCNC(=O)C(C)NC(=O)NCc1cccc(Oc2ccccc2F)c1,[M-H]-,292027,292029,372.17289,18,30.0,CCCNC(=O)C(C)NC(=O)NCc1cccc(Oc2ccccc2F)c1,4 +neg,val,620,NEG-C004327,CCCNC(=O)C1CCCN(c2nc(C(F)(F)F)ns2)C1,[M-H]-,505984,505986,321.10024,21,20.0,CCCNC(=O)C1CCCN(c2nc(C(F)(F)F)ns2)C1,4 +neg,val,621,NEG-C004328,CCCNC(=O)CN1CCC(Nc2cc(C(F)(F)F)nc3ncnn23)CC1,[M-H]-,147957,147959,384.17652,19,60.0,CCCNC(=O)CN1CCC(Nc2cc(C(F)(F)F)nc3ncnn23)CC1,3 +neg,val,622,NEG-C004333,CCCNC(=O)Nc1cc(-c2ccccc2)sc1C(=O)OCC,[M-H]-,180173,180175,331.11219,22,20.0,CCCNC(=O)Nc1cc(-c2ccccc2)sc1C(=O)OCC,4 +neg,val,623,NEG-C004334,CCCNC(=O)Nc1ccc(Oc2ncnc3cc(OC)c(OC)cc23)cc1Cl,[M-H]-,284174,284176,415.11786,5,30.0,CCCNC(=O)Nc1c(Cl)cc(Oc2ncnc3cc(OC)c(OC)cc23)cc1,4 +neg,val,624,NEG-C004343,CCCNS(=O)(=O)c1csc(C(=O)O)c1,[M-H]-,558279,558281,248.00567,18,15.0,CCCNS(=O)(=O)c1csc(C(=O)O)c1,4 +neg,val,625,NEG-C004345,CCCNc1c(F)cc2c(=O)c(C(=O)O)cn(CC)c2c1F,[M-H]-,457199,457201,309.10562,21,20.0,CCCNc1c(F)cc2c(=O)c(C(=O)O)cn(CC)c2c1F,12 +neg,val,626,NEG-C004348,CCCOC(=O)c1ccc(NC(=O)C2C3C=CC(O3)C2C(=O)O)cc1,[M-H]-,474126,474128,344.11396,3,15.0,CCCOC(=O)c1ccc(NC(=O)C2C3C=CC(O3)C2C(=O)O)cc1,4 +neg,val,627,NEG-C004352,CCCOCC(=O)N1CCCC1c1n[nH]nc1C(=O)OCC,[M-H]-,78366,78368,309.15683,8,20.0,CCCOCC(=O)N1CCCC1c1n[nH]nc1C(=O)OCC,7 +neg,val,628,NEG-C004361,CCCOc1ccc(C(=O)NS(=O)(=O)c2cnn3c2OCCC3)c(OCCC)c1,[M-H]-,480694,480696,422.13913,16,60.0,CCCOc1cc(OCCC)c(C(=O)NS(=O)(=O)c2c3OCCCn3nc2)cc1,6 +neg,val,629,NEG-C004368,CCCOc1ccc(NC(=O)c2cncc(-c3cnn(C)c3)c2)cc1Cl,[M-H]-,248350,248352,369.11238,47,20.0,CCCOc1c(Cl)cc(NC(=O)c2cncc(-c3cn(C)nc3)c2)cc1,4 +neg,val,630,NEG-C004369,CCCOc1ccc(OCCSc2nc3ncnc(N)c3[nH]2)cc1,[M-H]-,140152,140154,344.11867,20,15.0,CCCOc1ccc(OCCSc2nc3ncnc(N)c3[nH]2)cc1,15 +neg,val,631,NEG-C004375,CCCOc1cccc(C(=O)NCCNC(=O)c2ccco2)c1,[M-H]-,524713,524715,315.13503,8,30.0,CCCOc1cccc(C(=O)NCCNC(=O)c2ccco2)c1,7 +neg,val,632,NEG-C004390,CCCS(=O)(=O)N1CCCc2cc(NC(=O)c3cc(Cl)ccc3OC)ccc21,[M-H]-,288752,288754,421.09943,11,20.0,CCCS(=O)(=O)N1CCCc2cc(NC(=O)c3cc(Cl)ccc3OC)ccc21,4 +neg,val,633,NEG-C004394,CCCS(=O)(=O)N1CCN(C(=O)CC(C)(C)CC(=O)O)CC1,[M-H]-,511873,511875,333.14897,44,45.0,CCCS(=O)(=O)N1CCN(C(=O)CC(C)(C)CC(=O)O)CC1,7 +neg,val,634,NEG-C004404,CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(Cl)cc23)c1F,[M-H]-,158647,158649,412.03397,12,20.0,CCCS(=O)(=O)Nc1c(F)c(C(=O)c2c[nH]c3c2cc(Cl)cn3)c(F)cc1,7 +neg,val,635,NEG-C004415,CCCSc1nc(Cl)c(N)c(N[C@@H]2C[C@H](O)[C@H]3OC(C)(C)O[C@H]32)n1,[M-H]-,112031,112033,373.11066,49,45.0,CCCSc1nc(N[C@@H]2C[C@H](O)[C@H]3OC(C)(C)O[C@H]32)c(N)c(Cl)n1,13 +neg,val,636,NEG-C004430,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2ccccc2OC)n1,[M-H]-,484192,484194,467.09838,10,60.0,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2ccccc2OC)n1,7 +neg,val,637,NEG-C004437,CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](C)O)N(C)C1,[M-H]-,238345,238347,405.20648,48,60.0,CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](C)O)N(C)C1,7 +neg,val,638,NEG-C004457,CCCc1cc(=O)[nH]c(SCC(=O)Nc2ccc(OC(F)F)cc2)n1,[M-H]-,130072,130074,368.08859,37,60.0,CCCc1cc(=O)[nH]c(SCC(=O)Nc2ccc(OC(F)F)cc2)n1,7 +neg,val,639,NEG-C004458,CCCc1cc(=O)n(CC(=O)Nc2cccc(F)c2)c(-n2nc(C)cc2C)n1,[M-H]-,286632,286634,382.16848,4,30.0,CCCc1cc(=O)n(CC(=O)Nc2cccc(F)c2)c(-n2nc(C)cc2C)n1,4 +neg,val,640,NEG-C004469,CCCc1cc(=O)oc2c(C)c(OC(C)C(=O)N[C@@H](Cc3ccccc3)C(=O)O)ccc12,[M-H]-,378594,378596,436.17656,81,20.0,CCCc1cc(=O)oc2c1ccc(OC(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)c2C,3 +neg,val,641,NEG-C004475,CCCc1cc(=O)oc2cc(C)cc(OCC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)c12,[M-H]-,385256,385258,461.17181,3,20.0,CCCc1cc(=O)oc2c1c(OCC(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)O)cc(C)c2,5 +neg,val,642,NEG-C004480,CCCc1cc(=O)oc2cc(OCC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)ccc12,[M-H]-,375770,375772,447.15616,11,60.0,CCCc1cc(=O)oc2c1ccc(OCC(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)O)c2,7 +neg,val,643,NEG-C004484,CCCc1cc(C(=O)NCC(c2cccc(F)c2)N(C)C)n[nH]1,[M-H]-,189701,189703,317.17831,15,20.0,CCCc1cc(C(=O)NCC(c2cc(F)ccc2)N(C)C)n[nH]1,4 +neg,val,644,NEG-C004492,CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccnc(N3CCN(C)CC3)c2)cc2c1cnn2C(C)C,[M-H]-,409329,409331,540.30925,11,20.0,CCCc1c(CNC(=O)c2c3cnn(C(C)C)c3cc(-c3cc(N4CCN(C)CC4)ncc3)c2)c(=O)[nH]c(C)c1,4 +neg,val,645,NEG-C004495,CCCc1cc(NC(=O)N2CCN(c3ccc(C#N)cn3)CC2)n(C)n1,[M-H]-,475922,475924,352.18913,18,30.0,CCCc1nn(C)c(NC(=O)N2CCN(c3ncc(C#N)cc3)CC2)c1,7 +neg,val,646,NEG-C004496,CCCc1cc(NC(=O)N2Cc3ccccc3N(C)CC2CC)n(C)n1,[M-H]-,300316,300318,354.22994,34,20.0,CCCc1nn(C)c(NC(=O)N2Cc3ccccc3N(C)CC2CC)c1,4 +neg,val,647,NEG-C004507,CCCc1nc(C(=O)N2CCOc3ccccc3C2C(=O)O)co1,[M-H]-,468116,468118,329.1143,24,15.0,CCCc1nc(C(=O)N2CCOc3ccccc3C2C(=O)O)co1,4 +neg,val,648,NEG-C004508,CCCc1nc(C(C)(C)O)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,[M-H]-,367564,367566,445.19936,54,20.0,CCCc1nc(C(C)(C)O)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1,7 +neg,val,649,NEG-C004511,CCCc1nc(C)c2c(=O)nc(-c3cc(S(=O)(=O)N4CCN(CC)CC4)ccc3OCC)[nH]n12,[M-H]-,360244,360246,487.2133,66,20.0,CCCc1nc(C)c2c(=O)nc(-c3c(OCC)ccc(S(=O)(=O)N4CCN(CC)CC4)c3)[nH]n12,17 +neg,val,650,NEG-C004519,CCCc1nn(C)c2c(=O)nc(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)[nH]c12,[M-H]-,345366,345368,473.19765,10,20.0,CCCc1nn(C)c2c1[nH]c(-c1c(OCC)ccc(S(=O)(=O)N3CCN(C)CC3)c1)nc2=O,22 +neg,val,651,NEG-C004526,CCCc1nnc(NC(=O)c2oc3cc(C)c(C)cc3c2C)s1,[M-H]-,524071,524073,328.11252,7,20.0,CCCc1nnc(NC(=O)c2oc3cc(C)c(C)cc3c2C)s1,1 +neg,val,652,NEG-C004529,CCCc1nnsc1C(=O)NC1CCN(CCOC)CC1,[M-H]-,79375,79377,311.15472,8,20.0,CCCc1nnsc1C(=O)NC1CCN(CCOC)CC1,4 +neg,val,653,NEG-C004533,CCCc1nnsc1C(=O)NCC1Cc2ccccc2CO1,[M-H]-,138075,138077,316.11252,11,20.0,CCCc1nnsc1C(=O)NCC1Cc2ccccc2CO1,4 +neg,val,654,NEG-C004549,CCCn1c(CCc2ccccc2)nnc1SCC(=O)Nc1c(C)cccc1C,[M-H]-,357991,357993,407.19111,5,20.0,CCCn1c(CCc2ccccc2)nnc1SCC(=O)Nc1c(C)cccc1C,0 +neg,val,655,NEG-C004551,CCCn1c(NC(=O)c2cccc(C(N)=O)c2)nc2ccccc21,[M-H]-,472899,472901,321.1357,6,20.0,CCCn1c(NC(=O)c2cccc(C(N)=O)c2)nc2ccccc21,4 +neg,val,656,NEG-C004555,CCCn1nc(C(=O)NC2CCC(=O)NC2=O)ccc1=O,[M-H]-,46119,46121,291.10988,9,60.0,CCCn1nc(C(=O)NC2CCC(=O)NC2=O)ccc1=O,4 +neg,val,657,NEG-C004557,CCCn1nccc1NC(=O)NC(CC)C(=O)NCc1cccs1,[M-H]-,151583,151585,348.14997,72,20.0,CCCn1nccc1NC(=O)NC(CC)C(=O)NCc1cccs1,15 +neg,val,658,NEG-C004560,CCCn1nnc(NC(=S)NC(=O)c2ccc(C)cc2Cl)n1,[M-H]-,43019,43021,337.06438,13,60.0,CCCn1nnc(NC(=S)NC(=O)c2ccc(C)cc2Cl)n1,4 +neg,val,659,NEG-C004566,CCCn1nnnc1NCc1ccc2c(c1)n(C)c(=O)n2C,[M-H]-,74485,74487,300.15783,7,20.0,CCCn1nnnc1NCc1ccc2c(c1)n(C)c(=O)n2C,3 +neg,val,660,NEG-C004570,CCN(C(=O)N[C@@H](CCSC)C(=O)O)c1ccccc1,[M-H]-,75377,75379,295.11219,32,20.0,CCN(C(=O)N[C@@H](CCSC)C(=O)O)c1ccccc1,4 +neg,val,661,NEG-C004576,CCN(C(=O)c1cccc(Nc2nccs2)c1)C1CC(=O)NC1=O,[M-H]-,128366,128368,343.08704,42,20.0,CCN(C(=O)c1cc(Nc2nccs2)ccc1)C1CC(=O)NC1=O,4 +neg,val,662,NEG-C004579,CCN(C)CCNc1ccc2nnc(C(F)(F)F)n2n1,[M-H]-,16249,16251,287.12375,16,30.0,CCN(C)CCNc1nn2c(C(F)(F)F)nnc2cc1,7 +neg,val,663,NEG-C004585,CCN(CC(=O)O)C(=O)Cc1ccc2c(c1)CCC2,[M-H]-,104551,104553,260.12922,17,20.0,CCN(CC(=O)O)C(=O)Cc1cc2c(cc1)CCC2,4 +neg,val,664,NEG-C004586,CCN(CC(C)(C)O)C(=O)c1cc(Cl)ccc1O,[M-H]-,48408,48410,270.09024,36,30.0,CCN(CC(C)(C)O)C(=O)c1c(O)ccc(Cl)c1,7 +neg,val,665,NEG-C004589,CCN(CC)C(=O)/C(C#N)=C/c1cc(O)c(O)c([N+](=O)[O-])c1,[M-H]-,64386,64388,304.0939,6,45.0,CCN(CC)C(=O)/C(C#N)=C/c1cc([N+](=O)[O-])c(O)c(O)c1,12 +neg,val,666,NEG-C004595,CCN(CC)C(=O)Cc1csc(NS(=O)(=O)c2cccc(Cl)c2C)n1,[M-H]-,141397,141399,400.05619,3,60.0,CCN(CC)C(=O)Cc1csc(NS(=O)(=O)c2c(C)c(Cl)ccc2)n1,4 +neg,val,667,NEG-C004597,CCN(CC)C(=O)Cn1cc(S(=O)(=O)CC(=O)Nc2ccc(F)cc2F)c2ccccc21,[M-H]-,335558,335560,462.13046,36,60.0,CCN(CC)C(=O)Cn1cc(S(=O)(=O)CC(=O)Nc2ccc(F)cc2F)c2ccccc21,7 +neg,val,668,NEG-C004608,CCN(CC)CCCC(C)Nc1c(C#N)c(SC)nc2ccc(F)cc12,[M-H]-,297735,297737,373.18677,9,20.0,CCN(CC)CCCC(C)Nc1c2cc(F)ccc2nc(SC)c1C#N,4 +neg,val,669,NEG-C004612,CCN(CC)CCC[C@H](C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12,[M-H]-,359172,359174,398.20046,8,20.0,CCN(CC)CCC[C@H](C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12,4 +neg,val,670,NEG-C004618,CCN(CC)CCNC(=S)Nc1ccc2nc(N3CCN(CC)CC3)cc(C)c2c1,[M-H]-,361066,361068,427.26494,6,60.0,CCN(CC)CCNC(=S)Nc1cc2c(C)cc(N3CCN(CC)CC3)nc2cc1,2 +neg,val,671,NEG-C004625,CCN(CC)S(=O)(=O)c1cc(C(=O)NC(C)C(=O)Nc2ccccc2)ccc1F,[M-H]-,292046,292048,420.13988,64,20.0,CCN(CC)S(=O)(=O)c1c(F)ccc(C(=O)NC(C)C(=O)Nc2ccccc2)c1,7 +neg,val,672,NEG-C004631,CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2ccc3c(c2)OCO3)cc1,[M-H]-,218068,218070,375.10202,42,45.0,CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2ccc3c(c2)OCO3)cc1,7 +neg,val,673,NEG-C004634,CCN(CC)S(=O)(=O)c1csc(C(=O)O)c1,[M-H]-,442307,442309,262.02132,35,60.0,CCN(CC)S(=O)(=O)c1csc(C(=O)O)c1,9 +neg,val,674,NEG-C004639,CCN(CC)c1ncc(C#N)c(NC(=O)CSc2nc3ccccc3s2)n1,[M-H]-,212075,212077,397.09107,26,30.0,CCN(CC)c1ncc(C#N)c(NC(=O)CSc2nc3ccccc3s2)n1,4 +neg,val,675,NEG-C004640,CCN(CC1CCCO1)C(=S)NC(=O)c1ccc(OC)c(I)c1,[M-H]-,145227,145229,447.02449,10,20.0,CCN(CC1CCCO1)C(=S)NC(=O)c1cc(I)c(OC)cc1,4 +neg,val,676,NEG-C004641,CCN(CCC(=O)O)S(=O)(=O)c1ccc(C)c(C)c1,[M-H]-,50773,50775,284.0962,43,20.0,CCN(CCC(=O)O)S(=O)(=O)c1cc(C)c(C)cc1,4 +neg,val,677,NEG-C004648,CCN(CCO)CCCC(C)Nc1ccnc2cc(Cl)ccc12,[M-H]-,234441,234443,334.16916,3,20.0,CCN(CCO)CCCC(C)Nc1c2ccc(Cl)cc2ncc1,11 +neg,val,678,NEG-C004657,CCN(Cc1cccc(S(=O)(=O)[O-])c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)O)c3)C=C2)c2ccccc2S(=O)(=O)O)cc1,[M-H]-,499247,499249,747.15102,91,20.0,CCN(Cc1cc(S(=O)(=O)[O-])ccc1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cc(S(=O)(=O)O)ccc3)C=C2)c2ccccc2S(=O)(=O)O)cc1,4 +neg,val,679,NEG-C004699,CCN1C(=O)c2ccccc2Oc2ccc(C(=O)NC(C)Cc3ccco3)cc21,[M-H]-,351041,351043,389.15068,5,20.0,CCN1C(=O)c2ccccc2Oc2ccc(C(=O)NC(C)Cc3ccco3)cc21,4 +neg,val,680,NEG-C004704,CCN1C(=O)c2cccnc2Sc2cc(CNC(=O)COc3cccc(C)c3)ccc21,[M-H]-,364711,364713,432.13874,4,30.0,CCN1C(=O)c2cccnc2Sc2cc(CNC(=O)COc3cccc(C)c3)ccc21,3 +neg,val,681,NEG-C004708,CCN1C(C)(C)CC(Oc2ccc(C(=O)Nc3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3)nc2)CC1(C)C,[M-H]-,409589,409591,561.31948,4,20.0,CCN1C(C)(C)CC(Oc2cnc(C(=O)Nc3ccc(NC(=O)Nc4noc(C(C)(C)C)c4)cc3)cc2)CC1(C)C,4 +neg,val,682,NEG-C004709,CCN1C=C(C(=O)OCc2c(C)noc2C)C(C)=NS1(=O)=O,[M-H]-,47227,47229,326.08162,52,60.0,CCN1C=C(C(=O)OCc2c(C)onc2C)C(C)=NS1(=O)=O,15 +neg,val,683,NEG-C004710,CCN1C=C(C(=O)OCc2cc(F)cc(F)c2)C(C)=NS1(=O)=O,[M-H]-,60733,60735,343.05696,27,60.0,CCN1C=C(C(=O)OCc2cc(F)cc(F)c2)C(C)=NS1(=O)=O,7 +neg,val,684,NEG-C004722,CCN1CCN(C(=O)Cc2ccc(Nc3ncc(F)c(Nc4ccc(C(=O)Nc5ccccc5Cl)cc4)n3)cc2)CC1,[M-H]-,408685,408687,586.2139,60,20.0,CCN1CCN(C(=O)Cc2ccc(Nc3ncc(F)c(Nc4ccc(C(=O)Nc5ccccc5Cl)cc4)n3)cc2)CC1,4 +neg,val,685,NEG-C004736,CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(Oc4ncnc5cc(OC)c(OC)cc45)c3)cc2C(F)(F)F)CC1,[M-H]-,410506,410508,608.24901,38,20.0,CCN1CCN(Cc2c(C(F)(F)F)cc(NC(=O)c3cc(Oc4ncnc5cc(OC)c(OC)cc45)c(C)cc3)cc2)CC1,7 +neg,val,686,NEG-C004737,CCN1CCN(Cc2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)CC1C,[M-H]-,265985,265987,351.19388,13,60.0,CCN1CCN(Cc2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)CC1C,4 +neg,val,687,NEG-C004742,CCN1CCOC(CC(=O)Nc2ccc(C(C)C)cc2)C1=O,[M-H]-,192538,192540,303.17142,8,30.0,CCN1CCOC(CC(=O)Nc2ccc(C(C)C)cc2)C1=O,4 +neg,val,688,NEG-C004744,CCN1CC[C@H]2OCCN(C(=O)Cc3ccc4cn[nH]c4c3)[C@H]2C1,[M-H]-,476302,476304,327.18265,10,20.0,CCN1CC[C@H]2OCCN(C(=O)Cc3cc4c(cc3)cn[nH]4)[C@H]2C1,4 +neg,val,689,NEG-C004747,CCN1CCc2c(sc(NC(=O)c3cccs3)c2C(N)=O)C1,[M-H]-,96493,96495,334.06894,10,20.0,CCN1CCc2c(sc(NC(=O)c3cccs3)c2C(N)=O)C1,7 +neg,val,690,NEG-C004754,CCN=C1SC(C(=O)Nc2ccc(Cl)cc2)CC(=O)N1CC,[M-H]-,98340,98342,338.07355,13,60.0,CCN=C1SC(C(=O)Nc2ccc(Cl)cc2)CC(=O)N1CC,4 +neg,val,691,NEG-C004755,CCN=C1SC(C(=O)Nc2cccc(OCC)c2)CC(=O)N1CC,[M-H]-,190389,190391,348.13874,6,20.0,CCN=C1SC(C(=O)Nc2cccc(OCC)c2)CC(=O)N1CC,7 +neg,val,692,NEG-C004763,CCNC(=O)CC1CCCCN1C(=O)c1csc(=O)[nH]1,[M-H]-,50321,50323,296.10744,14,20.0,CCNC(=O)CC1CCCCN1C(=O)c1csc(=O)[nH]1,7 +neg,val,693,NEG-C004772,CCNC(=O)N1CCC(NC(=O)c2cc(C(C)C)nn2C)C1,[M-H]-,114461,114463,306.19355,4,20.0,CCNC(=O)N1CCC(NC(=O)c2cc(C(C)C)nn2C)C1,7 +neg,val,694,NEG-C004773,CCNC(=O)N1CCC(c2nc3c(F)cccc3[nH]2)CC1,[M-H]-,459002,459004,289.14701,117,20.0,CCNC(=O)N1CCC(c2nc3c(cccc3F)[nH]2)CC1,4 +neg,val,695,NEG-C004774,CCNC(=O)N1CCCCC1c1nnc(C2CCOCC2)o1,[M-H]-,460351,460353,307.17757,7,60.0,CCNC(=O)N1CCCCC1c1nnc(C2CCOCC2)o1,7 +neg,val,696,NEG-C004781,CCNC(=O)Nc1ccc(OCC(=O)NCc2cc(OC)cc(OC)c2)nc1,[M-H]-,265717,265719,387.16739,10,60.0,CCNC(=O)Nc1cnc(OCC(=O)NCc2cc(OC)cc(OC)c2)cc1,7 +neg,val,697,NEG-C004785,CCNC(=O)c1[nH]nc(-c2cc(Cl)c(O)cc2O)c1-c1ccc(OC)cc1,[M-H]-,478331,478333,386.09131,11,60.0,CCNC(=O)c1c(-c2ccc(OC)cc2)c(-c2cc(Cl)c(O)cc2O)n[nH]1,7 +neg,val,698,NEG-C004786,CCNC(=O)c1cc(NC(=O)N2CCCC2c2cccc(C)c2)c(C)s1,[M-H]-,295084,295086,370.15947,9,20.0,CCNC(=O)c1cc(NC(=O)N2CCCC2c2cccc(C)c2)c(C)s1,6 +neg,val,699,NEG-C004794,CCNC(=O)c1nc(C(=O)NCc2ccccc2F)cs1,[M-H]-,61256,61258,306.0718,4,20.0,CCNC(=O)c1nc(C(=O)NCc2ccccc2F)cs1,1 +neg,val,700,NEG-C004795,CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCOCC2)cc1,[M-H]-,496035,496037,464.21909,15,30.0,CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCOCC2)cc1,7 +neg,val,701,NEG-C004797,CCNC(=S)NNC(=O)c1csc(C)c1-c1ccccc1,[M-H]-,97144,97146,318.07403,10,20.0,CCNC(=S)NNC(=O)c1csc(C)c1-c1ccccc1,7 +neg,val,702,NEG-C004799,CCNC(=S)Nc1ccc(-c2nccc3c2[nH]c2ccccc23)cc1,[M-H]-,278454,278456,345.11794,8,60.0,CCNC(=S)Nc1ccc(-c2nccc3c2[nH]c2ccccc23)cc1,7 +neg,val,703,NEG-C004802,CCNCCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C,[M-H]-,289097,289099,369.17323,20,20.0,CCNCCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3c2cc(F)cc3)c1C,4 +neg,val,704,NEG-C004806,CCNS(=O)(=O)C1CCN(C(C(=O)O)c2ccccc2C)C1,[M-H]-,110577,110579,325.12275,26,60.0,CCNS(=O)(=O)C1CCN(C(C(=O)O)c2ccccc2C)C1,4 +neg,val,705,NEG-C004813,CCNS(=O)(=O)c1ccc(CNC(=O)C2(C(=O)O)CC2)cc1,[M-H]-,71880,71882,325.08637,85,20.0,CCNS(=O)(=O)c1ccc(CNC(=O)C2(C(=O)O)CC2)cc1,4 +neg,val,706,NEG-C004819,CCNc1cc(NCCNC(=O)c2sc(C)nc2C)nc(C)n1,[M-H]-,111522,111524,333.1503,6,30.0,CCNc1cc(NCCNC(=O)c2sc(C)nc2C)nc(C)n1,4 +neg,val,707,NEG-C004820,CCNc1cncc(C(=O)O)n1,[M-H]-,434268,434270,166.0622,11,20.0,CCNc1nc(C(=O)O)cnc1,4 +neg,val,708,NEG-C004832,CCOC(=O)C(C)NC(=O)N1CCC(n2c(=O)[nH]c3ccccc3c2=O)CC1,[M-H]-,265731,265733,387.16739,10,20.0,CCOC(=O)C(C)NC(=O)N1CCC(n2c(=O)[nH]c3ccccc3c2=O)CC1,7 +neg,val,709,NEG-C004852,CCOC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccc(Cl)cc3)C2)C1c1ccc2c(c1)OCO2,[M-H]-,384007,384009,464.12703,61,20.0,CCOC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccc(Cl)cc3)C2)C1c1cc2c(cc1)OCO2,3 +neg,val,710,NEG-C004856,CCOC(=O)C1=C(CC)NC2=C(C(=O)CCC2)C1c1cc2c(cc1Br)OCO2,[M-H]-,542063,542065,446.06086,95,20.0,CCOC(=O)C1=C(CC)NC2=C(C(=O)CCC2)C1c1cc2c(cc1Br)OCO2,7 +neg,val,711,NEG-C004859,CCOC(=O)C1=C(N)Oc2cc(O)ccc2C1c1ccc(F)cc1F,[M-H]-,527512,527514,346.08964,6,30.0,CCOC(=O)C1=C(N)Oc2c(ccc(O)c2)C1c1c(F)cc(F)cc1,12 +neg,val,712,NEG-C004866,CCOC(=O)C1C(=O)C(=O)Nc2ccccc21,[M-H]-,23313,23315,232.06153,9,20.0,CCOC(=O)C1C(=O)C(=O)Nc2ccccc21,4 +neg,val,713,NEG-C004870,CCOC(=O)C1CCCN(C(=S)Nc2cc(C)cc(C)c2)C1,[M-H]-,192373,192375,319.14857,3,20.0,CCOC(=O)C1CCCN(C(=S)Nc2cc(C)cc(C)c2)C1,2 +neg,val,714,NEG-C004873,CCOC(=O)C1CCN(C(=S)Nc2cc(OC)c(Cl)cc2OC)CC1,[M-H]-,189377,189379,385.09943,47,20.0,CCOC(=O)C1CCN(C(=S)Nc2cc(OC)c(Cl)cc2OC)CC1,4 +neg,val,715,NEG-C004874,CCOC(=O)C1CCN(S(=O)(=O)CCNC(=O)c2ccc(OC)cc2)CC1,[M-H]-,235080,235082,397.14388,14,30.0,CCOC(=O)C1CCN(S(=O)(=O)CCNC(=O)c2ccc(OC)cc2)CC1,7 +neg,val,716,NEG-C004890,CCOC(=O)CNC(=O)CSc1c(CC)cnc2c1c(=O)n(C)c(=O)n2C,[M-H]-,188851,188853,393.12382,11,20.0,CCOC(=O)CNC(=O)CSc1c(CC)cnc2c1c(=O)n(C)c(=O)n2C,4 +neg,val,717,NEG-C004894,CCOC(=O)CNC(=O)c1cnc(OC2CCOCC2)c(Cl)c1,[M-H]-,102029,102031,341.09097,29,20.0,CCOC(=O)CNC(=O)c1cnc(OC2CCOCC2)c(Cl)c1,4 +neg,val,718,NEG-C004896,CCOC(=O)COc1ccc(/C=C2/SC(=S)NC2=O)cc1OC,[M-H]-,457124,457126,352.03189,9,20.0,CCOC(=O)COc1c(OC)cc(/C=C2/SC(=S)NC2=O)cc1,4 +neg,val,719,NEG-C004897,CCOC(=O)CS(=O)(=O)c1ccc([C@@H](CO)NC(=O)c2cc3c(Cl)c(Cl)c(C)cc3n2C)cc1,[M-H]-,353085,353087,525.06594,5,20.0,CCOC(=O)CS(=O)(=O)c1ccc([C@@H](CO)NC(=O)c2cc3c(cc(C)c(Cl)c3Cl)n2C)cc1,7 +neg,val,720,NEG-C004898,CCOC(=O)Cc1cc(O)cc(O)c1C(C)=O,[M-H]-,27217,27219,237.07685,44,60.0,CCOC(=O)Cc1cc(O)cc(O)c1C(C)=O,7 +neg,val,721,NEG-C004907,CCOC(=O)N(C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,[M-H]-,101019,101021,317.12553,13,30.0,CCOC(=O)N(C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,7 +neg,val,722,NEG-C004908,CCOC(=O)N1C(=O)c2ccccc2NC1(C(F)(F)F)C(F)(F)F,[M-H]-,36099,36101,355.05229,78,20.0,CCOC(=O)N1C(=O)c2ccccc2NC1(C(F)(F)F)C(F)(F)F,4 +neg,val,723,NEG-C004909,CCOC(=O)N1CCC(NC(=O)CC(C)CC(=O)O)CC1,[M-H]-,79165,79167,299.16125,24,45.0,CCOC(=O)N1CCC(NC(=O)CC(C)CC(=O)O)CC1,7 +neg,val,724,NEG-C004912,CCOC(=O)N1CCC2(CC1)OC(=O)C(C)=C2C(=O)Nc1cccc(OC)c1,[M-H]-,292834,292836,387.15616,87,20.0,CCOC(=O)N1CCC2(CC1)OC(=O)C(C)=C2C(=O)Nc1cc(OC)ccc1,7 +neg,val,725,NEG-C004924,CCOC(=O)NS(=O)(=O)c1ccc(Cl)s1,[M-H]-,433644,433646,267.95105,27,20.0,CCOC(=O)NS(=O)(=O)c1ccc(Cl)s1,7 +neg,val,726,NEG-C004930,CCOC(=O)Nc1nc(C)c(C(=O)c2ccc(S(C)(=O)=O)cc2)s1,[M-H]-,93932,93934,367.04279,6,20.0,CCOC(=O)Nc1nc(C)c(C(=O)c2ccc(S(C)(=O)=O)cc2)s1,4 +neg,val,727,NEG-C004931,CCOC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)/C=C/c1ccc(O)c(O)c1,[M-H]-,538584,538586,387.10854,11,30.0,CCOC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)/C=C/c1ccc(O)c(O)c1,7 +neg,val,728,NEG-C004938,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O,[M-H]-,379872,379874,437.2082,21,60.0,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O,15 +neg,val,729,NEG-C004939,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCC[C@@H]21,[M-H]-,360062,360064,415.22385,33,60.0,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCC[C@@H]21,15 +neg,val,730,NEG-C004944,CCOC(=O)[C@H](Cc1ccc(Nc2nccc3ccncc23)cc1)NC1=C(Br)C(=O)C12CCCCC2,[M-H]-,398509,398511,547.13503,12,20.0,CCOC(=O)[C@H](Cc1ccc(Nc2c3cnccc3ccn2)cc1)NC1=C(Br)C(=O)C12CCCCC2,7 +neg,val,731,NEG-C004947,CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCc1ccc(O)cc1,[M-H]-,484752,484754,391.18746,26,20.0,CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCc1ccc(O)cc1,4 +neg,val,732,NEG-C004949,CCOC(=O)c1[nH]c(C)c(C(=O)N2CCC(CC(=O)N3CCN(c4ccccn4)CC3)CC2)c1C,[M-H]-,389202,389204,480.26163,9,60.0,CCOC(=O)c1[nH]c(C)c(C(=O)N2CCC(CC(=O)N3CCN(c4ccccn4)CC3)CC2)c1C,3 +neg,val,733,NEG-C004969,CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N1CCC(C(=O)N2CCn3c2nc2ccccc23)CC1,[M-H]-,369772,369774,498.18166,11,20.0,CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N1CCC(C(=O)N2CCn3c2nc2ccccc23)CC1,5 +neg,val,734,NEG-C004970,CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N1CCC(C(=O)NCc2ccccc2)CC1,[M-H]-,344495,344497,446.17552,92,20.0,CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N1CCC(C(=O)NCc2ccccc2)CC1,5 +neg,val,735,NEG-C004985,CCOC(=O)c1c(NC(=S)Nc2ccccc2)sc(C)c1C,[M-H]-,134845,134847,333.07369,50,20.0,CCOC(=O)c1c(NC(=S)Nc2ccccc2)sc(C)c1C,7 +neg,val,736,NEG-C004986,CCOC(=O)c1c(NCc2ccc(C)cc2)c2ccc(Cl)cc2[nH]c1=O,[M-H]-,279187,279189,369.10114,9,60.0,CCOC(=O)c1c(NCc2ccc(C)cc2)c2c(cc(Cl)cc2)[nH]c1=O,4 +neg,val,737,NEG-C004989,CCOC(=O)c1c(O)cc(=O)n(-c2ccc(OC)cc2)c1C,[M-H]-,132896,132898,302.1034,8,60.0,CCOC(=O)c1c(O)cc(=O)n(-c2ccc(OC)cc2)c1C,4 +neg,val,738,NEG-C005001,CCOC(=O)c1cc(NC(=O)C(C)c2ccc(CC(C)C)cc2)ccc1O,[M-H]-,342725,342727,368.18673,18,45.0,CCOC(=O)c1c(O)ccc(NC(=O)C(C)c2ccc(CC(C)C)cc2)c1,4 +neg,val,739,NEG-C005011,CCOC(=O)c1ccc(CC(=O)c2ccc(O)c(O)c2O)o1,[M-H]-,88930,88932,305.06668,42,20.0,CCOC(=O)c1ccc(CC(=O)c2c(O)c(O)c(O)cc2)o1,7 +neg,val,740,NEG-C005013,CCOC(=O)c1ccc(NC(=O)C2(c3ccc(OC)c(OC)c3)CCCC2)cc1,[M-H]-,357319,357321,396.18165,6,20.0,CCOC(=O)c1ccc(NC(=O)C2(c3ccc(OC)c(OC)c3)CCCC2)cc1,5 +neg,val,741,NEG-C005014,CCOC(=O)c1ccc(NC(=O)C2=Cc3ccccc3OC2)cc1,[M-H]-,244352,244354,322.10848,8,60.0,CCOC(=O)c1ccc(NC(=O)C2=Cc3ccccc3OC2)cc1,7 +neg,val,742,NEG-C005023,CCOC(=O)c1ccc(NC(=O)NCc2ccc(-n3cccn3)cc2)cc1,[M-H]-,283318,283320,363.14627,11,20.0,CCOC(=O)c1ccc(NC(=O)NCc2ccc(-n3cccn3)cc2)cc1,7 +neg,val,743,NEG-C005032,CCOC(=O)c1ccc(O)c(O)c1,[M-H]-,439778,439780,181.05063,37,20.0,CCOC(=O)c1cc(O)c(O)cc1,7 +neg,val,744,NEG-C005033,CCOC(=O)c1ccc(O)cc1,[M-H]-,439770,439772,165.05572,9,30.0,CCOC(=O)c1ccc(O)cc1,4 +neg,val,745,NEG-C005041,CCOC(=O)c1cccc(NS(=O)(=O)Cc2ccccc2)c1,[M-H]-,132791,132793,318.08055,18,20.0,CCOC(=O)c1cccc(NS(=O)(=O)Cc2ccccc2)c1,7 +neg,val,746,NEG-C005047,CCOC(=O)c1ccccc1NC(=O)Cn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2ncccc21,[M-H]-,374016,374018,475.14232,32,60.0,CCOC(=O)c1ccccc1NC(=O)Cn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2ncccc21,7 +neg,val,747,NEG-C005069,CCOC(=O)c1nc(NCCc2ccc(OCC)c(OCC)c2)c2ccccc2n1,[M-H]-,356885,356887,408.19288,3,60.0,CCOC(=O)c1nc(NCCc2ccc(OCC)c(OCC)c2)c2ccccc2n1,3 +neg,val,748,NEG-C005077,CCOC(=O)c1nn(-c2ccccc2C)c(=O)cc1OCC(=O)Nc1ccc(Cl)c(Cl)c1,[M-H]-,329838,329840,474.0629,18,60.0,CCOC(=O)c1nn(-c2ccccc2C)c(=O)cc1OCC(=O)Nc1ccc(Cl)c(Cl)c1,9 +neg,val,749,NEG-C005087,CCOC(=O)c1sc(NC(=O)CSc2nnnn2C)nc1C,[M-H]-,16123,16125,341.0496,30,60.0,CCOC(=O)c1sc(NC(=O)CSc2nnnn2C)nc1C,7 +neg,val,750,NEG-C005092,CCOC(=O)c1sc(NC(=O)c2c(OC)cccc2OC)cc1C,[M-H]-,178167,178169,348.09112,18,60.0,CCOC(=O)c1sc(NC(=O)c2c(OC)cccc2OC)cc1C,7 +neg,val,751,NEG-C005104,CCOC(OCC)P(=O)(O)CCCNCc1ccc(Cl)c(Cl)c1,[M-H]-,515128,515130,382.07472,25,45.0,CCOC(OCC)P(=O)(O)CCCNCc1cc(Cl)c(Cl)cc1,4 +neg,val,752,NEG-C005105,CCOC1(C(=O)O)CCOC1,[M-H]-,431769,431771,159.06628,7,20.0,CCOC1(C(=O)O)CCOC1,3 +neg,val,753,NEG-C005116,CCOCCCNS(=O)(=O)c1cc(-c2cc(C)[nH]n2)sc1C,[M-H]-,77025,77027,342.09516,22,30.0,CCOCCCNS(=O)(=O)c1cc(-c2cc(C)[nH]n2)sc1C,12 +neg,val,754,NEG-C005133,CCO[C@@H](Cc1ccc(OCCc2ccc(OS(C)(=O)=O)cc2)cc1)C(=O)O,[M-H]-,294177,294179,407.117,8,60.0,CCO[C@@H](Cc1ccc(OCCc2ccc(OS(C)(=O)=O)cc2)cc1)C(=O)O,7 +neg,val,755,NEG-C005134,CCO[C@@H](Cc1ccc(OCCn2c(C)ccc2-c2ccc(SC)cc2)cc1)C(=O)O,[M-H]-,379727,379729,438.17445,13,30.0,CCO[C@@H](Cc1ccc(OCCn2c(C)ccc2-c2ccc(SC)cc2)cc1)C(=O)O,4 +neg,val,756,NEG-C005136,CCO[C@H](COc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)O)c(C)c1,[M-H]-,315345,315347,443.11455,13,20.0,CCO[C@H](COc1ccc(C(F)(F)F)cc1)CSc1cc(C)c(OCC(=O)O)cc1,7 +neg,val,757,NEG-C005148,CCOc1cc(/C=N/NC(=O)c2ccc(Br)cc2)ccc1OC(=O)c1cccs1,[M-H]-,303877,303879,471.00196,14,45.0,CCOc1cc(/C=N/NC(=O)c2ccc(Br)cc2)ccc1OC(=O)c1cccs1,4 +neg,val,758,NEG-C005149,CCOc1cc(/C=N/Nc2ccccc2C(=O)O)ccc1OC(C)C,[M-H]-,259279,259281,341.15068,150,20.0,CCOc1c(OC(C)C)ccc(/C=N/Nc2ccccc2C(=O)O)c1,4 +neg,val,759,NEG-C005161,CCOc1cc(C2C(C(=O)OC)=C(C)Nc3ncnn32)ccc1OCc1ccccc1F,[M-H]-,352233,352235,437.16306,23,20.0,CCOc1c(OCc2ccccc2F)ccc(C2C(C(=O)OC)=C(C)Nc3ncnn32)c1,7 +neg,val,760,NEG-C005166,CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N2CCCCC2)ccc1C(=O)O,[M-H]-,395730,395732,451.26023,15,20.0,CCOc1c(C(=O)O)ccc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N2CCCCC2)c1,15 +neg,val,761,NEG-C005182,CCOc1cc2c(cc1CNC(=O)c1ccc(C(=O)O)o1)OC(C)C2,[M-H]-,474089,474091,344.11396,56,20.0,CCOc1c(CNC(=O)c2ccc(C(=O)O)o2)cc2OC(C)Cc2c1,7 +neg,val,762,NEG-C005187,CCOc1ccc(-c2[nH]ncc2-c2ccc(OC)c(OC)c2)c(O)c1,[M-H]-,253019,253021,339.13503,19,45.0,CCOc1ccc(-c2[nH]ncc2-c2ccc(OC)c(OC)c2)c(O)c1,7 +neg,val,763,NEG-C005205,CCOc1ccc(C(=O)N2CCC3(CC2)NC(=O)c2cccc(Cl)c2N3)cc1,[M-H]-,487002,487004,398.12769,6,20.0,CCOc1ccc(C(=O)N2CCC3(CC2)NC(=O)c2c(N3)c(Cl)ccc2)cc1,4 +neg,val,764,NEG-C005207,CCOc1ccc(C(=O)NCC(c2ccc(OC)cc2)c2c[nH]c3ccccc23)cc1,[M-H]-,385063,385065,413.18707,48,20.0,CCOc1ccc(C(=O)NCC(c2ccc(OC)cc2)c2c[nH]c3ccccc23)cc1,4 +neg,val,765,NEG-C005219,CCOc1ccc(C(C)(C)C)cc1S(=O)(=O)NCc1ccco1,[M-H]-,526325,526327,336.1275,4,20.0,CCOc1ccc(C(C)(C)C)cc1S(=O)(=O)NCc1ccco1,4 +neg,val,766,NEG-C005236,CCOc1ccc(C2CCCN2C(=O)Cn2ccc(C(=O)O)n2)cc1,[M-H]-,221536,221538,342.14593,12,20.0,CCOc1ccc(C2CCCN2C(=O)Cn2ccc(C(=O)O)n2)cc1,7 +neg,val,767,NEG-C005237,CCOc1ccc(C=NNC(=O)c2ccc(C)nc2)cc1OC,[M-H]-,175588,175590,312.13537,7,60.0,CCOc1ccc(C=NNC(=O)c2ccc(C)nc2)cc1OC,4 +neg,val,768,NEG-C005240,CCOc1ccc(CC(=O)NC2CN(c3cnccn3)C2)cc1,[M-H]-,181047,181049,311.15135,10,20.0,CCOc1ccc(CC(=O)NC2CN(c3cnccn3)C2)cc1,4 +neg,val,769,NEG-C005246,CCOc1ccc(CC(=O)Nc2cccc(N3CCCC3=O)c2)cc1,[M-H]-,483229,483231,337.15577,9,30.0,CCOc1ccc(CC(=O)Nc2cccc(N3CCCC3=O)c2)cc1,4 +neg,val,770,NEG-C005261,CCOc1ccc(N2CC(C(=O)Nc3nccs3)CC2=O)cc1,[M-H]-,131066,131068,330.09179,50,45.0,CCOc1ccc(N2CC(C(=O)Nc3nccs3)CC2=O)cc1,4 +neg,val,771,NEG-C005271,CCOc1ccc(NC(=O)C(Cc2ccccc2)NC(=O)c2nc(SCC)ncc2Cl)cc1,[M-H]-,366241,366243,483.12631,25,20.0,CCOc1ccc(NC(=O)C(Cc2ccccc2)NC(=O)c2nc(SCC)ncc2Cl)cc1,4 +neg,val,772,NEG-C005283,CCOc1ccc(NC(=O)CSc2nnc3ccccn23)cc1,[M-H]-,128056,128058,327.09212,19,60.0,CCOc1ccc(NC(=O)CSc2nnc3ccccn23)cc1,4 +neg,val,773,NEG-C005313,CCOc1ccc(S(=O)(=O)NCC(C)(O)CCc2ccccc2)cc1F,[M-H]-,263880,263882,380.13373,13,20.0,CCOc1c(F)cc(S(=O)(=O)NCC(C)(O)CCc2ccccc2)cc1,7 +neg,val,774,NEG-C005314,CCOc1ccc(S(=O)(=O)NCC(O)(c2ccco2)C2CC2)cc1F,[M-H]-,179610,179612,368.09735,31,60.0,CCOc1ccc(S(=O)(=O)NCC(O)(c2ccco2)C2CC2)cc1F,7 +neg,val,775,NEG-C005325,CCOc1ccc(S(=O)(=O)Nc2cccc(N3CCCS3(=O)=O)c2)cc1,[M-H]-,180588,180590,395.07409,16,45.0,CCOc1ccc(S(=O)(=O)Nc2cccc(N3CCCS3(=O)=O)c2)cc1,7 +neg,val,776,NEG-C005327,CCOc1ccc(S(=O)(=O)Nc2ccn3nccc3c2)cc1C,[M-H]-,131075,131077,330.09179,150,20.0,CCOc1ccc(S(=O)(=O)Nc2ccn3nccc3c2)cc1C,7 +neg,val,777,NEG-C005328,CCOc1ccc(S(=O)(=O)Nc2cnc3ccnn3c2)cc1C,[M-H]-,457650,457652,331.08704,97,20.0,CCOc1ccc(S(=O)(=O)Nc2cnc3ccnn3c2)cc1C,7 +neg,val,778,NEG-C005337,CCOc1ccc2c(c1)c(=O)c(C(=O)c1ccc(CC)cc1)cn2CC(=O)Nc1ccccc1OC,[M-H]-,553375,553377,483.19255,93,20.0,CCOc1ccc2c(c1)c(=O)c(C(=O)c1ccc(CC)cc1)cn2CC(=O)Nc1ccccc1OC,7 +neg,val,779,NEG-C005339,CCOc1ccc2ccccc2c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O,[M-H]-,313337,313339,413.11767,7,20.0,CCOc1c(C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c2ccccc2cc1,9 +neg,val,780,NEG-C005342,CCOc1ccc2ccccc2c1C(=O)Nc1ccc(N2CCCC2=O)c(OC)c1,[M-H]-,365476,365478,403.16633,11,20.0,CCOc1ccc2ccccc2c1C(=O)Nc1ccc(N2CCCC2=O)c(OC)c1,3 +neg,val,781,NEG-C005350,CCOc1ccc2nc(SCCN3CCOCC3)[nH]c2c1,[M-H]-,108390,108392,306.12817,22,20.0,CCOc1cc2c(cc1)nc(SCCN1CCOCC1)[nH]2,12 +neg,val,782,NEG-C005354,CCOc1ccc2oc(C)c(C(=O)Nc3ccc(N(C)C(C)=O)cc3)c2c1,[M-H]-,542141,542143,365.15068,17,20.0,CCOc1cc2c(cc1)oc(C)c2C(=O)Nc1ccc(N(C)C(C)=O)cc1,4 +neg,val,783,NEG-C005362,CCOc1cccc(CNc2nn[nH]n2)c1OCc1ccccc1,[M-H]-,177299,177301,324.1466,32,20.0,CCOc1cccc(CNc2nn[nH]n2)c1OCc1ccccc1,7 +neg,val,784,NEG-C005374,CCOc1cccc2c1OCC(C(=O)O)C2,[M-H]-,27189,27191,221.08193,15,20.0,CCOc1cccc2c1OCC(C(=O)O)C2,4 +neg,val,785,NEG-C005379,CCOc1ccccc1/C=N/NC(=O)Nc1ccc(OC)cc1,[M-H]-,175594,175596,312.13537,7,15.0,CCOc1ccccc1/C=N/NC(=O)Nc1ccc(OC)cc1,4 +neg,val,786,NEG-C005380,CCOc1ccccc1/C=N/NC(=O)c1cc2ccccc2nc1C,[M-H]-,280054,280056,332.14045,29,20.0,CCOc1ccccc1/C=N/NC(=O)c1cc2ccccc2nc1C,7 +neg,val,787,NEG-C005386,CCOc1ccccc1C(=O)N1CCCC1C(=O)Nc1cccc(C(=O)NC)c1,[M-H]-,339648,339650,394.17723,26,60.0,CCOc1ccccc1C(=O)N1CCCC1C(=O)Nc1cccc(C(=O)NC)c1,7 +neg,val,788,NEG-C005402,CCOc1ccccc1NC(=O)Cc1csc2nc(-c3ccc(OC)c(OC)c3)cn12,[M-H]-,352469,352471,436.13365,131,20.0,CCOc1ccccc1NC(=O)Cc1csc2nc(-c3ccc(OC)c(OC)c3)cn12,7 +neg,val,789,NEG-C005405,CCOc1ccccc1NC(=O)N1CCN(c2ccc(Nc3cccnc3)nn2)CC1,[M-H]-,340228,340230,418.1997,23,60.0,CCOc1ccccc1NC(=O)N1CCN(c2ccc(Nc3cccnc3)nn2)CC1,7 +neg,val,790,NEG-C005410,CCOc1ccccc1NC(=O)c1cccc(NC(=O)COc2c(C)cccc2C)c1,[M-H]-,377213,377215,417.18198,23,60.0,CCOc1ccccc1NC(=O)c1cccc(NC(=O)COc2c(C)cccc2C)c1,7 +neg,val,791,NEG-C005411,CCOc1ccccc1NC(=O)c1cccc(NS(=O)(=O)c2ccc(C#N)cc2)c1,[M-H]-,330634,330636,420.10235,20,60.0,CCOc1ccccc1NC(=O)c1cccc(NS(=O)(=O)c2ccc(C#N)cc2)c1,7 +neg,val,792,NEG-C005412,CCOc1ccccc1NC(=O)c1ccccc1NS(=O)(=O)C1CC1,[M-H]-,217973,217975,359.1071,48,60.0,CCOc1ccccc1NC(=O)c1ccccc1NS(=O)(=O)C1CC1,7 +neg,val,793,NEG-C005418,CCOc1ccn(-c2ccc(F)cc2)c(=O)c1C(=O)Nc1ccc(Oc2ccnc(N)c2Cl)c(F)c1,[M-H]-,373374,373376,511.09901,30,60.0,CCOc1c(C(=O)Nc2cc(F)c(Oc3c(Cl)c(N)ncc3)cc2)c(=O)n(-c2ccc(F)cc2)cc1,7 +neg,val,794,NEG-C005422,CCOc1cn(C)c(C(=O)NCc2ccc3c(c2)OCO3)cc1=O,[M-H]-,468145,468147,329.1143,13,30.0,CCOc1cn(C)c(C(=O)NCc2ccc3c(c2)OCO3)cc1=O,7 +neg,val,795,NEG-C005429,CCOc1nc2ccc(C(=O)NCC3CCCO3)cc2[nH]1,[M-H]-,103123,103125,288.13537,13,30.0,CCOc1nc2c(cc(C(=O)NCC3CCCO3)cc2)[nH]1,4 +neg,val,796,NEG-C005454,CCS(=O)(=O)N1CCCc2cc(NC(=O)COc3ccccc3OC)ccc21,[M-H]-,292777,292779,403.13332,6,60.0,CCS(=O)(=O)N1CCCc2cc(NC(=O)COc3ccccc3OC)ccc21,4 +neg,val,797,NEG-C005456,CCS(=O)(=O)N1CCCc2cc(NC(=O)c3ccccc3C(F)(F)F)ccc21,[M-H]-,478768,478770,411.09957,36,20.0,CCS(=O)(=O)N1CCCc2cc(NC(=O)c3ccccc3C(F)(F)F)ccc21,7 +neg,val,798,NEG-C005472,CCS(=O)(=O)c1c[nH]c(=O)c(C(=O)N2CCCc3ccccc32)c1,[M-H]-,171723,171725,345.09145,64,20.0,CCS(=O)(=O)c1c[nH]c(=O)c(C(=O)N2CCCc3ccccc32)c1,5 +neg,val,799,NEG-C005478,CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(Cl)c(-c3ccccc3OC(F)(F)F)c(Cl)c2)cc1,[M-H]-,546719,546721,530.02129,3,30.0,CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(Cl)c(-c3ccccc3OC(F)(F)F)c(Cl)c2)cc1,7 +neg,val,800,NEG-C005483,CCS(=O)(=O)c1nc2ccc(NS(=O)(=O)c3cc(OC)ccc3OC)cc2s1,[M-H]-,171851,171853,441.02542,32,45.0,CCS(=O)(=O)c1nc2ccc(NS(=O)(=O)c3cc(OC)ccc3OC)cc2s1,5 +neg,val,801,NEG-C005491,CCSc1cccc(C(=O)Nc2ccc3nc(C)sc3c2)c1,[M-H]-,164885,164887,327.06313,94,20.0,CCSc1cccc(C(=O)Nc2cc3c(cc2)nc(C)s3)c1,15 +neg,val,802,NEG-C005506,CCSc1nnc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)sc(=O)n4C)CC2)s1,[M-H]-,475099,475101,498.04036,34,20.0,CCSc1nnc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)sc(=O)n4C)CC2)s1,5 +neg,val,803,NEG-C005515,CC[C@@H](C)[C@@H](CO)NC(=O)CCc1c(C)[nH]c2cc(=O)[nH]n2c1=O,[M-H]-,152969,152971,335.17248,19,45.0,CC[C@@H](C)[C@@H](CO)NC(=O)CCc1c(C)[nH]c2cc(=O)[nH]n2c1=O,4 +neg,val,804,NEG-C005522,CC[C@@H](C)[C@H](NC(=O)Cc1ccc2c(c1)CCC(C)(C)O2)C(=O)O,[M-H]-,270961,270963,332.18673,25,20.0,CC[C@@H](C)[C@H](NC(=O)Cc1cc2c(cc1)OC(C)(C)CC2)C(=O)O,4 +neg,val,805,NEG-C005531,CC[C@@H](C)[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)O,[M-H]-,458863,458865,273.12447,36,20.0,CC[C@@H](C)[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)O,4 +neg,val,806,NEG-C005532,CC[C@@H](C)[C@H](NC(=O)c1ccc2c(ccn2C)c1)C(=O)O,[M-H]-,142463,142465,287.14012,20,20.0,CC[C@@H](C)[C@H](NC(=O)c1cc2c(cc1)n(C)cc2)C(=O)O,3 +neg,val,807,NEG-C005535,CC[C@@H](C)[C@H](NC(=O)c1sc(-n2cccc2)nc1C)C(=O)O,[M-H]-,459272,459274,320.10744,28,20.0,CC[C@@H](C)[C@H](NC(=O)c1c(C)nc(-n2cccc2)s1)C(=O)O,4 +neg,val,808,NEG-C005540,CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccc(C)o1,[M-H]-,315974,315976,396.1565,21,20.0,CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccc(C)o1,4 +neg,val,809,NEG-C005544,CC[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]3C[C@H]3CCCCC(F)(F)c3nc4ccc(OC)cc4nc3O2)[C@@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2(C)CC2)C[C@H]1C(F)F,[M-H]-,419643,419645,867.33799,55,20.0,CC[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]3C[C@H]3CCCCC(F)(F)c3c(nc4cc(OC)ccc4n3)O2)[C@@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2(C)CC2)C[C@H]1C(F)F,7 +neg,val,810,NEG-C005547,CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(O)ccc3nc2-1,[M-H]-,352545,352547,420.1565,20,20.0,CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4c(cc3Cn1c2=O)c(CN(C)C)c(O)cc4,12 +neg,val,811,NEG-C005549,CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(O)ccc3nc2-1,[M-H]-,275568,275570,363.09865,48,20.0,CC[C@@]1(O)C(=O)OCc2c1cc1-c3c(cc4cc(O)ccc4n3)Cn1c2=O,3 +neg,val,812,NEG-C005550,CC[C@@]1(c2ccccc2)C2=C(CC(C)(C)CC2=O)Nc2[nH]ncc21,[M-H]-,289229,289231,320.17684,9,60.0,CC[C@@]1(c2ccccc2)C2=C(CC(C)(C)CC2=O)Nc2c1cn[nH]2,4 +neg,val,813,NEG-C005560,CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccccc2)NC1=O,[M-H]-,419736,419738,777.43048,3,20.0,CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccccc2)NC1=O,0 +neg,val,814,NEG-C005564,CC[C@H](C)[C@H](N)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)O)[C@@H](C)CC,[M-H]-,383048,383050,544.31743,13,60.0,CC[C@H](C)[C@H](N)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)O)[C@@H](C)CC,4 +neg,val,815,NEG-C005566,CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)CN)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)O,[M-H]-,554314,554316,710.38426,112,20.0,CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)CN)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)O,7 +neg,val,816,NEG-C005571,CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CO)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(N)=O)C(C)C,[M-H]-,401554,401556,613.40427,17,60.0,CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CO)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(N)=O)C(C)C,4 +neg,val,817,NEG-C005578,CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCN=C(N)N)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O,[M-H]-,422985,422987,929.5003,6,60.0,CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCN=C(N)N)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O,3 +neg,val,818,NEG-C005584,CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCC(=O)N1)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(N)=O,[M-H]-,425857,425859,1186.5936,45,20.0,CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCC(=O)N1)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(N)=O,4 +neg,val,819,NEG-C005586,CC[C@H](C)[C@H](NC(=O)c1cnn(-c2cccnc2)c1)C(=O)O,[M-H]-,100540,100542,301.13061,23,60.0,CC[C@H](C)[C@H](NC(=O)c1cn(-c2cnccc2)nc1)C(=O)O,7 +neg,val,820,NEG-C005594,CC[C@H](NC(=O)c1c(O)c(-c2ccccc2)nc2ccccc12)c1ccccc1,[M-H]-,374408,374410,381.16085,5,20.0,CC[C@H](NC(=O)c1c(O)c(-c2ccccc2)nc2ccccc12)c1ccccc1,7 +neg,val,821,NEG-C005596,CC[C@H](Nc1ncnc2nc[nH]c12)c1oc2ccccc2c(=O)c1-c1cccc(F)c1,[M-H]-,348140,348142,414.13718,33,20.0,CC[C@H](Nc1c2[nH]cnc2ncn1)c1c(-c2cc(F)ccc2)c(=O)c2ccccc2o1,7 +neg,val,822,NEG-C005608,CCc1[nH]c(=O)c(C(=O)N(C)CCn2cccn2)cc1C,[M-H]-,459624,459626,287.15135,8,20.0,CCc1c(C)cc(C(=O)N(C)CCn2cccn2)c(=O)[nH]1,4 +neg,val,823,NEG-C005623,CCc1c(C(=O)N2CCOCC2CCOC)[nH]c(C)c1C(N)=O,[M-H]-,153569,153571,322.17723,42,60.0,CCc1c(C(=O)N2CCOCC2CCOC)[nH]c(C)c1C(N)=O,4 +neg,val,824,NEG-C005630,CCc1c(C(=O)NNC(=S)NC2CCCCC2)csc1C,[M-H]-,112782,112784,324.12098,5,20.0,CCc1c(C(=O)NNC(=S)NC2CCCCC2)csc1C,7 +neg,val,825,NEG-C005645,CCc1c(C)sc(NC(=O)C2CCCCC2C(=O)O)c1C(=O)OC(C)C,[M-H]-,480987,480989,380.15372,29,60.0,CCc1c(C)sc(NC(=O)C2CCCCC2C(=O)O)c1C(=O)OC(C)C,7 +neg,val,826,NEG-C005650,CCc1c(Cl)c(O)c(Cl)c(O)c1C(=O)O[C@H]1[C@H](O)[C@H](OC)[C@H](OC/C2=C\C=C\C[C@H](O)/C(C)=C\[C@H](CC)[C@@H](O[C@@H]3OC(C)(C)[C@@H](OC(=O)C(C)C)[C@H](O)[C@@H]3O)/C(C)=C\C(C)=C/C[C@@H]([C@@H](C)O)OC2=O)O[C@@H]1C,[M-H]-,556836,556838,1055.41794,10,20.0,CCc1c(C(=O)O[C@H]2[C@H](O)[C@H](OC)[C@H](OC/C3=C\C=C\C[C@H](O)/C(C)=C\[C@H](CC)[C@@H](O[C@@H]4OC(C)(C)[C@@H](OC(=O)C(C)C)[C@H](O)[C@@H]4O)/C(C)=C\C(C)=C/C[C@@H]([C@@H](C)O)OC3=O)O[C@@H]2C)c(O)c(Cl)c(O)c1Cl,7 +neg,val,827,NEG-C005651,CCc1c(O)cc(-c2ccc(F)cc2)n(-c2ccccc2)c1=O,[M-H]-,241452,241454,308.10923,22,60.0,CCc1c(O)cc(-c2ccc(F)cc2)n(-c2ccccc2)c1=O,7 +neg,val,828,NEG-C005658,CCc1cc(/C(C)=N/OCc2ccc(C3CCCCC3)c(C(F)(F)F)c2)ccc1CN1CC(C(=O)O)C1,[M-H]-,403353,403355,515.2527,15,20.0,CCc1c(CN2CC(C(=O)O)C2)ccc(/C(C)=N/OCc2cc(C(F)(F)F)c(C3CCCCC3)cc2)c1,7 +neg,val,829,NEG-C005663,CCc1cc(=O)nc(N2CCN(c3ccccc3Cl)CC2)[nH]1,[M-H]-,136914,136916,317.11746,5,20.0,CCc1cc(=O)nc(N2CCN(c3ccccc3Cl)CC2)[nH]1,4 +neg,val,830,NEG-C005667,CCc1cc(=O)oc2c(C)c(OCC(=O)NC(Cc3c[nH]c4ccc(O)cc34)C(=O)O)ccc12,[M-H]-,375881,375883,463.15107,6,30.0,CCc1cc(=O)oc2c1ccc(OCC(=O)NC(Cc1c[nH]c3c1cc(O)cc3)C(=O)O)c2C,7 +neg,val,831,NEG-C005678,CCc1cc(C(=O)N2CCOCC2)nc2cc(-c3cccs3)nn12,[M-H]-,172334,172336,341.10777,5,60.0,CCc1cc(C(=O)N2CCOCC2)nc2cc(-c3cccs3)nn12,4 +neg,val,832,NEG-C005681,CCc1cc(C(=O)NCc2cccnc2-n2ccnc2)n[nH]1,[M-H]-,94405,94407,295.13128,18,20.0,CCc1cc(C(=O)NCc2c(-n3ccnc3)nccc2)n[nH]1,7 +neg,val,833,NEG-C005685,CCc1cc(C(=O)O)c2c(C)nn(CC)c2n1,[M-H]-,27590,27592,232.10915,17,20.0,CCc1cc(C(=O)O)c2c(C)nn(CC)c2n1,7 +neg,val,834,NEG-C005691,CCc1cc(CNC(=O)NC2CCN(C3CCCC3)CC2)[nH]n1,[M-H]-,197505,197507,318.22994,16,20.0,CCc1n[nH]c(CNC(=O)NC2CCN(C3CCCC3)CC2)c1,2 +neg,val,835,NEG-C005694,CCc1cc(N2CCC(c3ncc[nH]3)CC2)nc(C)n1,[M-H]-,108929,108931,270.17242,17,20.0,CCc1cc(N2CCC(c3ncc[nH]3)CC2)nc(C)n1,7 +neg,val,836,NEG-C005698,CCc1cc(NC(=O)C(C)c2cn(C)c3ccccc23)n(C)n1,[M-H]-,475416,475418,309.17208,3,60.0,CCc1nn(C)c(NC(=O)C(C)c2cn(C)c3ccccc23)c1,3 +neg,val,837,NEG-C005715,CCc1cc2c(C)cc(=O)oc2cc1OCC(=O)N[C@@H](Cc1ccccc1)C(=O)O,[M-H]-,353052,353054,408.14526,39,20.0,CCc1cc2c(cc1OCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)oc(=O)cc2C,4 +neg,val,838,NEG-C005725,CCc1cc2c3c([nH]c2cc1S(=O)(=O)N1CCN(c2ccccn2)CC1)CC(C)(C)CC3=O,[M-H]-,380026,380028,465.19659,4,20.0,CCc1cc2c(cc1S(=O)(=O)N1CCN(c3ccccn3)CC1)[nH]c1c2C(=O)CC(C)(C)C1,5 +neg,val,839,NEG-C005747,CCc1ccc(C(NC(=O)N2CC3(C2)NC(=O)NC3=O)C(C)C)cc1,[M-H]-,231603,231605,343.17757,9,60.0,CCc1ccc(C(NC(=O)N2CC3(C2)NC(=O)NC3=O)C(C)C)cc1,7 +neg,val,840,NEG-C005769,CCc1ccc(O)c(C(=O)N2CCC(NC(=O)C3CC3)CC2)c1,[M-H]-,230751,230753,315.17142,6,20.0,CCc1cc(C(=O)N2CCC(NC(=O)C3CC3)CC2)c(O)cc1,7 +neg,val,841,NEG-C005779,CCc1ccc(OCCS(=O)(=O)Nc2cccc(C)c2C)cc1,[M-H]-,229775,229777,332.13259,14,20.0,CCc1ccc(OCCS(=O)(=O)Nc2cccc(C)c2C)cc1,4 +neg,val,842,NEG-C005790,CCc1cccc(C)c1NC(=O)C1C2CCC(O2)C1C(=O)O,[M-H]-,185705,185707,302.13978,12,20.0,CCc1cccc(C)c1NC(=O)C1C2CCC(O2)C1C(=O)O,4 +neg,val,843,NEG-C005795,CCc1cccc(C)c1NC(=O)Cn1c(=O)n(CC(C)C)c(=O)c2nscc21,[M-H]-,293340,293342,399.14964,61,20.0,CCc1cccc(C)c1NC(=O)Cn1c(=O)n(CC(C)C)c(=O)c2nscc21,4 +neg,val,844,NEG-C005814,CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3,[M-H]-,185450,185452,286.14487,13,60.0,CCc1c2[nH]c3c(CCOC3(CC)CC(=O)O)c2ccc1,12 +neg,val,845,NEG-C005821,CCc1ccccc1N1CC(C(=O)Nc2n[nH]c(C)n2)CC1=O,[M-H]-,139883,139885,312.1466,21,20.0,CCc1ccccc1N1CC(C(=O)Nc2n[nH]c(C)n2)CC1=O,7 +neg,val,846,NEG-C005822,CCc1ccccc1N1CC(C(=O)O)CC1=O,[M-H]-,44095,44097,232.09792,13,60.0,CCc1ccccc1N1CC(C(=O)O)CC1=O,7 +neg,val,847,NEG-C005823,CCc1ccccc1NC(=NS(=O)(=O)c1ccccc1)C(F)(F)F,[M-H]-,123112,123114,355.07336,6,20.0,CCc1ccccc1NC(=NS(=O)(=O)c1ccccc1)C(F)(F)F,7 +neg,val,848,NEG-C005831,CCc1ccccc1NC(=O)c1c(NC(=O)CN2CCOCC2)sc2c1CCC(C(C)(C)C)C2,[M-H]-,396144,396146,482.24829,41,20.0,CCc1ccccc1NC(=O)c1c(NC(=O)CN2CCOCC2)sc2c1CCC(C(C)(C)C)C2,6 +neg,val,849,NEG-C005832,CCc1ccccc1NC(=O)c1ccc(C(=O)c2ccccc2)cc1,[M-H]-,330830,330832,328.1343,16,20.0,CCc1ccccc1NC(=O)c1ccc(C(=O)c2ccccc2)cc1,4 +neg,val,850,NEG-C005840,CCc1cccnc1CNS(=O)(=O)c1cc(C(=O)O)cc(C)c1C,[M-H]-,180370,180372,347.1071,7,20.0,CCc1c(CNS(=O)(=O)c2c(C)c(C)cc(C(=O)O)c2)nccc1,7 +neg,val,851,NEG-C005855,CCc1nc(-c2cc(S(=O)(=O)Nc3ccc(F)cc3F)c(C)s2)cs1,[M-H]-,120358,120360,399.01127,7,45.0,CCc1nc(-c2cc(S(=O)(=O)Nc3ccc(F)cc3F)c(C)s2)cs1,5 +neg,val,852,NEG-C005859,CCc1nc(-c2ccccc2NC(=O)C2CCCC2)n[nH]1,[M-H]-,143208,143210,283.15643,5,20.0,CCc1nc(-c2ccccc2NC(=O)C2CCCC2)n[nH]1,6 +neg,val,853,NEG-C005862,CCc1nc(-n2cccc2)sc1C(=O)O,[M-H]-,453,455,221.03902,20,20.0,CCc1c(C(=O)O)sc(-n2cccc2)n1,4 +neg,val,854,NEG-C005867,CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(OC)c2)nc1NC1CCOCC1,[M-H]-,404436,404438,551.34636,3,20.0,CCc1c(NC2CCOCC2)nc(Nc2cc(OC)c(N3CCC(N4CCN(C)CC4)CC3)cc2)c(C(N)=O)n1,0 +neg,val,855,NEG-C005874,CCc1nc(N)n(CC(=O)NCc2ccc(F)cc2F)c(=O)c1C,[M-H]-,133864,133866,335.13251,9,20.0,CCc1nc(N)n(CC(=O)NCc2ccc(F)cc2F)c(=O)c1C,7 +neg,val,856,NEG-C005877,CCc1nc(N2CC3CN(c4ncc(F)cn4)CC3C2)[nH]c(=O)c1F,[M-H]-,133937,133939,347.14374,31,60.0,CCc1nc(N2CC3CN(c4ncc(F)cn4)CC3C2)[nH]c(=O)c1F,5 +neg,val,857,NEG-C005888,CCc1nc2ccccc2c(C(=O)Nc2c(C)cccc2C)c1C,[M-H]-,312938,312940,317.16594,3,20.0,CCc1nc2ccccc2c(C(=O)Nc2c(C)cccc2C)c1C,4 +neg,val,858,NEG-C005890,CCc1nc2ccccc2n1CC(=O)N1CCCCC1c1ncc[nH]1,[M-H]-,262730,262732,336.18298,24,20.0,CCc1nc2ccccc2n1CC(=O)N1CCCCC1c1ncc[nH]1,7 +neg,val,859,NEG-C005892,CCc1nc2sc(C(=O)Nc3ccc(F)cc3)c(N)c2cc1C,[M-H]-,164239,164241,328.09253,10,20.0,CCc1nc2sc(C(=O)Nc3ccc(F)cc3)c(N)c2cc1C,2 +neg,val,860,NEG-C005902,CCc1ncnc(N2CCCN(S(=O)(=O)C3CC3)CC2)c1F,[M-H]-,76594,76596,327.12965,9,20.0,CCc1ncnc(N2CCCN(S(=O)(=O)C3CC3)CC2)c1F,4 +neg,val,861,NEG-C005911,CCc1nn(C)c2n[nH]c(NC(=O)C3CCc4cccc(O)c43)c12,[M-H]-,177130,177132,324.1466,8,20.0,CCc1nn(C)c2n[nH]c(NC(=O)C3CCc4c3c(O)ccc4)c12,7 +neg,val,862,NEG-C005920,CCc1nn(C)cc1NC(=O)Nc1ccc2c(c1)OC(C)(C)O2,[M-H]-,143584,143586,315.14626,14,20.0,CCc1nn(C)cc1NC(=O)Nc1cc2c(cc1)OC(C)(C)O2,7 +neg,val,863,NEG-C005921,CCc1nn(C)cc1NS(=O)(=O)c1c(C)cnn1C,[M-H]-,18093,18095,282.10302,23,45.0,CCc1nn(C)cc1NS(=O)(=O)c1c(C)cnn1C,7 +neg,val,864,NEG-C005930,CCc1nnc(-c2ccc(=O)n(CC(=O)NCc3ccc(F)c(Cl)c3)c2)o1,[M-H]-,203003,203005,389.08222,14,30.0,CCc1nnc(-c2cn(CC(=O)NCc3cc(Cl)c(F)cc3)c(=O)cc2)o1,6 +neg,val,865,NEG-C005937,CCc1nnc(NC(=O)CCCOc2ccc(Cl)cc2C)s1,[M-H]-,98334,98336,338.07355,5,20.0,CCc1nnc(NC(=O)CCCOc2ccc(Cl)cc2C)s1,7 +neg,val,866,NEG-C005939,CCc1nnc(NC(=O)COc2ccc(C)cc2-n2nc3ccccc3n2)s1,[M-H]-,247567,247569,393.11392,4,20.0,CCc1nnc(NC(=O)COc2c(-n3nc4ccccc4n3)cc(C)cc2)s1,4 +neg,val,867,NEG-C005940,CCc1nnc(NC(=O)CSc2nc(SC)ns2)s1,[M-H]-,440277,440279,331.97737,22,20.0,CCc1nnc(NC(=O)CSc2nc(SC)ns2)s1,4 +neg,val,868,NEG-C005941,CCc1nnc(NC(=O)CSc2nnc(CNc3ccc(C)c(Cl)c3)n2-c2ccccc2)s1,[M-H]-,333515,333517,498.0943,37,20.0,CCc1nnc(NC(=O)CSc2nnc(CNc3ccc(C)c(Cl)c3)n2-c2ccccc2)s1,7 +neg,val,869,NEG-C005951,CCc1nnc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cn12,[M-H]-,59068,59070,335.0375,77,20.0,CCc1nnc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cn12,5 +neg,val,870,NEG-C005966,CCc1nocc1CN(C)C(=O)c1ccc2[nH]c(=O)n(C)c2c1,[M-H]-,135657,135659,313.13061,70,45.0,CCc1nocc1CN(C)C(=O)c1cc2c(cc1)[nH]c(=O)n2C,4 +neg,val,871,NEG-C005967,CCc1nocc1CN(C)C(=O)c1ccc2c(C)cc(=O)[nH]c2c1,[M-H]-,213552,213554,324.13537,32,20.0,CCc1nocc1CN(C)C(=O)c1cc2c(cc1)c(C)cc(=O)[nH]2,4 +neg,val,872,NEG-C005968,CCc1nsc(N2CCN(C(=O)Nc3cn(C)nc3CC)CC2)n1,[M-H]-,113123,113125,348.1612,13,20.0,CCc1nsc(N2CCN(C(=O)Nc3cn(C)nc3CC)CC2)n1,4 +neg,val,873,NEG-C005978,CCc1onc(C)c1NS(=O)(=O)c1ccc(OCC(=O)O)c(Cl)c1,[M-H]-,63034,63036,373.02666,20,15.0,CCc1c(NS(=O)(=O)c2cc(Cl)c(OCC(=O)O)cc2)c(C)no1,4 +neg,val,874,NEG-C005979,CCc1oncc1C(=O)O,[M-H]-,557614,557616,140.03532,8,60.0,CCc1c(C(=O)O)cno1,4 +neg,val,875,NEG-C005983,CCc1sc(C(=O)O)cc1Br,[M-H]-,501396,501398,232.92774,9,15.0,CCc1c(Br)cc(C(=O)O)s1,4 +neg,val,876,NEG-C005990,CCn1c(=O)[nH]c2cc(C(=O)Nc3cnn(Cc4cccnc4)c3)ccc2c1=O,[M-H]-,278579,278581,389.13676,4,20.0,CCn1c(=O)[nH]c2c(ccc(C(=O)Nc3cn(Cc4cnccc4)nc3)c2)c1=O,7 +neg,val,877,NEG-C005993,CCn1c(=O)c(-c2cc(NC(=O)Nc3ccccc3)c(F)cc2Br)cc2cnc(NC)cc21,[M-H]-,362667,362669,508.07899,12,20.0,CCn1c(=O)c(-c2cc(NC(=O)Nc3ccccc3)c(F)cc2Br)cc2cnc(NC)cc21,4 +neg,val,878,NEG-C005996,CCn1c(=O)c2ccccc2n(CC(=O)NC(C)c2cc(F)ccc2OC)c1=O,[M-H]-,312744,312746,398.15216,7,60.0,CCn1c(=O)c2ccccc2n(CC(=O)NC(C)c2c(OC)ccc(F)c2)c1=O,4 +neg,val,879,NEG-C005997,CCn1c(=O)n(CC(=O)Nc2cnc(CC3CC3)nc2)c2ccccc21,[M-H]-,257127,257129,350.16225,72,20.0,CCn1c(=O)n(CC(=O)Nc2cnc(CC3CC3)nc2)c2ccccc21,7 +neg,val,880,NEG-C006006,CCn1c(CN(c2ccc(F)cc2)S(C)(=O)=O)nnc1SCc1nnc(-c2ccccc2)o1,[M-H]-,310791,310793,487.10278,10,60.0,CCn1c(CN(c2ccc(F)cc2)S(C)(=O)=O)nnc1SCc1nnc(-c2ccccc2)o1,4 +neg,val,881,NEG-C006010,CCn1c(CO)nn(-c2cc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc3c(F)cccc3Cl)cc2F)c1=O,[M-H]-,304791,304793,519.0864,4,60.0,CCn1c(CO)nn(-c2c(F)cc(C(=O)Nc3c(F)cccc3Cl)c(O[C@@H](C)C(F)(F)F)c2)c1=O,7 +neg,val,882,NEG-C006016,CCn1c(SC(C)C(=O)NC(c2ccccc2)c2ccccc2)nnc1-c1ccc(N)cc1,[M-H]-,386039,386041,456.18635,6,20.0,CCn1c(SC(C)C(=O)NC(c2ccccc2)c2ccccc2)nnc1-c1ccc(N)cc1,2 +neg,val,883,NEG-C006024,CCn1c(SCC(=O)Nc2nnc(SCc3cccc(C)c3)s2)nnc1-c1ccc(N)cc1,[M-H]-,336850,336852,496.10534,10,60.0,CCn1c(SCC(=O)Nc2nnc(SCc3cccc(C)c3)s2)nnc1-c1ccc(N)cc1,7 +neg,val,884,NEG-C006028,CCn1c([C@@H]2C[C@H](OC)CN2C(=O)c2ccc3nccn3c2)n[nH]c1=O,[M-H]-,469641,469643,355.15241,7,20.0,CCn1c([C@@H]2C[C@H](OC)CN2C(=O)c2cn3ccnc3cc2)n[nH]c1=O,4 +neg,val,885,NEG-C006031,CCn1c2ccccc2n2c(SCc3nc4ccccc4[nH]3)nnc12,[M-H]-,205168,205170,347.10844,16,60.0,CCn1c2ccccc2n2c(SCc3nc4ccccc4[nH]3)nnc12,7 +neg,val,886,NEG-C006046,CCn1cc(C(=O)O)c(=O)c2c(N)c(F)c(NC3CCCCC3)cc21,[M-H]-,224006,224008,346.15724,8,60.0,CCn1cc(C(=O)O)c(=O)c2c1cc(NC1CCCCC1)c(F)c2N,4 +neg,val,887,NEG-C006057,CCn1cc(Cl)cc1C(=O)N[C@@H](C(=O)O)C(C)C,[M-H]-,30070,30072,271.08549,11,30.0,CCn1cc(Cl)cc1C(=O)N[C@@H](C(=O)O)C(C)C,4 +neg,val,888,NEG-C006059,CCn1cc(NC(=O)N2CCN(c3ccc(C#N)cn3)CC2)cn1,[M-H]-,518776,518778,324.15783,10,60.0,CCn1cc(NC(=O)N2CCN(c3ncc(C#N)cc3)CC2)cn1,7 +neg,val,889,NEG-C006061,CCn1cc(NC(=O)Nc2ccc(OC(F)F)cc2)c2ccccc21,[M-H]-,528559,528561,344.12161,12,60.0,CCn1cc(NC(=O)Nc2ccc(OC(F)F)cc2)c2ccccc21,7 +neg,val,890,NEG-C006065,CCn1cc(S(=O)(=O)N2CCOC(CC(=O)O)C2)nc1C,[M-H]-,506282,506284,316.09727,49,20.0,CCn1cc(S(=O)(=O)N2CCOC(CC(=O)O)C2)nc1C,4 +neg,val,891,NEG-C006072,CCn1cccc1-c1noc(CNC(=O)c2ccc(CN3CCCCC3)cc2)n1,[M-H]-,342364,342366,392.2092,3,20.0,CCn1cccc1-c1noc(CNC(=O)c2ccc(CN3CCCCC3)cc2)n1,2 +neg,val,892,NEG-C006080,CCn1cnc2c(Nc3cc(F)cc(F)c3)nc(C#N)nc21,[M-H]-,55371,55373,299.08623,7,20.0,CCn1cnc2c(Nc3cc(F)cc(F)c3)nc(C#N)nc21,7 +neg,val,893,NEG-C006086,CCn1cnnc1C1CCN(C(=O)Cc2c[nH]c3ccc(OC)cc23)CC1,[M-H]-,295373,295375,366.19355,9,20.0,CCn1cnnc1C1CCN(C(=O)Cc2c[nH]c3c2cc(OC)cc3)CC1,4 +neg,val,894,NEG-C006091,CCn1nc(C(=O)O)ccc1=O,[M-H]-,433870,433872,167.04622,7,20.0,CCn1nc(C(=O)O)ccc1=O,3 +neg,val,895,NEG-C006100,CCn1nc(C)c(S(=O)(=O)Nc2cnc(N(C)C)nc2)c1C,[M-H]-,51773,51775,323.12957,96,20.0,CCn1nc(C)c(S(=O)(=O)Nc2cnc(N(C)C)nc2)c1C,4 +neg,val,896,NEG-C006111,CCn1nc(C2CC2)cc1Nc1nc(C(=O)NC)nc2[nH]c3cc(-c4c(C)noc4C)c(OC)cc3c12,[M-H]-,386510,386512,499.22116,47,45.0,CCn1nc(C2CC2)cc1Nc1c2c(nc(C(=O)NC)n1)[nH]c1cc(-c3c(C)onc3C)c(OC)cc12,4 +neg,val,897,NEG-C006114,CCn1nc(C2CC2)cc1Nc1nc(C(=O)O)nc2[nH]c3cc(-c4c(C)noc4C)c(OC)cc3c12,[M-H]-,376918,376920,486.18953,73,20.0,CCn1nc(C2CC2)cc1Nc1c2c(nc(C(=O)O)n1)[nH]c1cc(-c3c(C)onc3C)c(OC)cc12,4 +neg,val,898,NEG-C006115,CCn1nc2c(c1C(=O)NCc1nnc3ccc(C)cn13)C[C@H](C)O[C@@H]2C,[M-H]-,265999,266001,367.1888,72,20.0,CCn1nc2c(c1C(=O)NCc1nnc3ccc(C)cn13)C[C@H](C)O[C@@H]2C,4 +neg,val,899,NEG-C006128,CCn1ncc2ccc(NC(=O)N3CCCC3C3CCOCC3)cc21,[M-H]-,268916,268918,341.1983,9,20.0,CCn1ncc2c1cc(NC(=O)N1CCCC1C1CCOCC1)cc2,4 +neg,val,900,NEG-C006144,CCn1nnc2c(=O)n(CC(=O)c3ccc(OC)cc3)cnc21,[M-H]-,513021,513023,312.11021,8,30.0,CCn1nnc2c(=O)n(CC(=O)c3ccc(OC)cc3)cnc21,4 +neg,val,901,NEG-C006149,CCn1nnnc1-c1cccc(NC(=O)N2CCC(C3CC3)C2)c1,[M-H]-,188901,188903,325.17823,29,60.0,CCn1nnnc1-c1cc(NC(=O)N2CCC(C3CC3)C2)ccc1,7 +neg,val,902,NEG-C006151,CCn1nnnc1NCc1cc(Cl)ccc1OCc1ccccc1,[M-H]-,170367,170369,342.11271,3,60.0,CCn1nnnc1NCc1cc(Cl)ccc1OCc1ccccc1,3 +neg,val,903,NEG-C006156,CN(C(=O)C1CC2(CCC2)C1)C1CCCN(C(=O)Cc2ccn[nH]2)CC1,[M-H]-,301037,301039,357.2296,20,60.0,CN(C(=O)C1CC2(CCC2)C1)C1CCCN(C(=O)Cc2ccn[nH]2)CC1,4 +neg,val,904,NEG-C006163,CN(C(=O)N1CCCC(C(=O)O)C1)C1CCOCC1,[M-H]-,52812,52814,269.15068,29,45.0,CN(C(=O)N1CCCC(C(=O)O)C1)C1CCOCC1,4 +neg,val,905,NEG-C006164,CN(C(=O)OC(C)(C)C)C(CC(C)(C)F)C(=O)O,[M-H]-,506431,506433,262.14601,3,60.0,CN(C(=O)OC(C)(C)C)C(CC(C)(C)F)C(=O)O,7 +neg,val,906,NEG-C006171,CN(C(=O)c1ccc(NC(=O)c2ccncc2)cc1)c1ccccc1,[M-H]-,276685,276687,330.1248,9,60.0,CN(C(=O)c1ccc(NC(=O)c2ccncc2)cc1)c1ccccc1,6 +neg,val,907,NEG-C006177,CN(C(=O)c1n[nH]c2ccccc12)C1CN(c2cc3c(nn2)CCC3)C1,[M-H]-,254401,254403,347.16258,15,20.0,CN(C(=O)c1n[nH]c2ccccc12)C1CN(c2cc3c(nn2)CCC3)C1,4 +neg,val,908,NEG-C006178,CN(C(=O)c1n[nH]nc1-c1ccnn1C)C1CC(C)(C)C1,[M-H]-,76078,76080,287.16258,11,20.0,CN(C(=O)c1n[nH]nc1-c1ccnn1C)C1CC(C)(C)C1,7 +neg,val,909,NEG-C006180,CN(C(C(=O)O)c1c(F)cccc1F)S(=O)(=O)c1cn(C)cn1,[M-H]-,451250,451252,344.05221,14,60.0,CN(C(C(=O)O)c1c(F)cccc1F)S(=O)(=O)c1cn(C)cn1,4 +neg,val,910,NEG-C006186,CN(C)C(=O)C1CCCN1C(=O)c1cccc2[nH]c(=O)[nH]c12,[M-H]-,100534,100536,301.13061,6,20.0,CN(C)C(=O)C1CCCN1C(=O)c1c2[nH]c(=O)[nH]c2ccc1,3 +neg,val,911,NEG-C006187,CN(C)C(=O)CCSC(SCCC(=O)O)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1,[M-H]-,385593,385595,513.10789,16,30.0,CN(C)C(=O)CCSC(SCCC(=O)O)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1,7 +neg,val,912,NEG-C006193,CN(C)C(=O)Cc1ccc(Nc2ncnc3c2oc2ccccc23)cc1,[M-H]-,278157,278159,345.1357,3,20.0,CN(C)C(=O)Cc1ccc(Nc2c3oc4ccccc4c3ncn2)cc1,1 +neg,val,913,NEG-C006208,CN(C)C(=O)c1cc2c(s1)CCC(C(=O)Nc1ccccc1)C2,[M-H]-,217195,217197,327.11727,17,60.0,CN(C)C(=O)c1cc2c(s1)CCC(C(=O)Nc1ccccc1)C2,7 +neg,val,914,NEG-C006210,CN(C)C(=O)c1cc2cnc(Nc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)nc2n1C1CCCC1,[M-H]-,408737,408739,568.24779,28,60.0,CN(C)C(=O)c1cc2cnc(Nc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)nc2n1C1CCCC1,7 +neg,val,915,NEG-C006232,CN(C)CC#Cc1ccc(OCCCc2sc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)c(F)c1,[M-H]-,414868,414870,668.1807,54,20.0,CN(C)CC#Cc1cc(F)c(OCCCc2c(C(=O)O)nc(N3CCc4c(C3)c(C(=O)Nc3nc5ccccc5s3)ccc4)s2)cc1,4 +neg,val,916,NEG-C006240,CN(C)CCCNc1ncnc2c1cnn2-c1ccc(Cl)cc1,[M-H]-,137112,137114,329.1287,12,20.0,CN(C)CCCNc1ncnc2c1cnn2-c1ccc(Cl)cc1,3 +neg,val,917,NEG-C006243,CN(C)CCCn1cnc2cc(NC(=O)Cc3c[nH]c4ccccc34)ccc21,[M-H]-,339935,339937,374.19863,3,60.0,CN(C)CCCn1cnc2c1ccc(NC(=O)Cc1c[nH]c3ccccc13)c2,3 +neg,val,918,NEG-C006248,CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCC(C)(C)CC3)cc2)cc1[N+](=O)[O-],[M-H]-,411185,411187,638.24763,3,60.0,CN(C)CC[C@H](CSc1ccccc1)Nc1c([N+](=O)[O-])cc(S(=O)(=O)NC(=O)c2ccc(N3CCC(C)(C)CC3)cc2)cc1,3 +neg,val,919,NEG-C006273,CN(C)S(=O)(=O)c1ccc(NCC2(c3ccccc3)CCOCC2)nc1,[M-H]-,535844,535846,374.15439,16,20.0,CN(C)S(=O)(=O)c1cnc(NCC2(c3ccccc3)CCOCC2)cc1,4 +neg,val,920,NEG-C006279,CN(C)S(=O)(=O)c1ccccc1C(=O)O,[M-H]-,440740,440742,228.0336,8,45.0,CN(C)S(=O)(=O)c1ccccc1C(=O)O,7 +neg,val,921,NEG-C006292,CN(C)c1cc(N2C[C@H](O)C[C@@H]2CNC(=O)C2CC(n3ccnc3)C2)ncn1,[M-H]-,270745,270747,384.21535,10,60.0,CN(C)c1ncnc(N2C[C@H](O)C[C@@H]2CNC(=O)C2CC(n3ccnc3)C2)c1,4 +neg,val,922,NEG-C006302,CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O,[M-H]-,357049,357051,456.17762,52,20.0,CN(C)c1c2C[C@H]3C[C@H]4[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C3=C(O)c2c(O)cc1,4 +neg,val,923,NEG-C006321,CN(C)c1nc(N2CCOCC2)ncc1NS(=O)(=O)c1cccc(C(F)(F)F)c1,[M-H]-,179066,179068,430.11662,32,20.0,CN(C)c1nc(N2CCOCC2)ncc1NS(=O)(=O)c1cccc(C(F)(F)F)c1,5 +neg,val,924,NEG-C006326,CN(C)c1ncc(NS(=O)(=O)c2ccc3c(c2)CCO3)cn1,[M-H]-,67307,67309,319.08704,25,60.0,CN(C)c1ncc(NS(=O)(=O)c2ccc3c(c2)CCO3)cn1,4 +neg,val,925,NEG-C006329,CN(C)c1ncn(-c2cccc(NC(=O)N3CCC(C4CCOCC4)C3)c2)n1,[M-H]-,299574,299576,383.2201,14,45.0,CN(C)c1nn(-c2cccc(NC(=O)N3CCC(C4CCOCC4)C3)c2)cn1,4 +neg,val,926,NEG-C006331,CN(C1=NS(=O)(=O)c2ccccc21)c1ccccc1C(=O)O,[M-H]-,84139,84141,315.0445,17,20.0,CN(C1=NS(=O)(=O)c2ccccc21)c1ccccc1C(=O)O,4 +neg,val,927,NEG-C006341,CN(CC(=O)N1CCCC(C(=O)O)C1)C(=O)C1CC1c1cnn(C)c1,[M-H]-,193390,193392,347.17248,3,20.0,CN(CC(=O)N1CCCC(C(=O)O)C1)C(=O)C1CC1c1cn(C)nc1,7 +neg,val,928,NEG-C006342,CN(CC(=O)N1CCCC(C(=O)O)C1)C(=O)Cc1ccccc1F,[M-H]-,182640,182642,335.14126,9,60.0,CN(CC(=O)N1CCCC(C(=O)O)C1)C(=O)Cc1ccccc1F,7 +neg,val,929,NEG-C006345,CN(CC(=O)NC1CCCC1)S(=O)(=O)c1ccc2nc(-c3ccccc3)[nH]c2c1,[M-H]-,318452,318454,411.14964,27,45.0,CN(CC(=O)NC1CCCC1)S(=O)(=O)c1cc2c(cc1)nc(-c1ccccc1)[nH]2,7 +neg,val,930,NEG-C006358,CN(CC(=O)O)S(=O)(=O)c1cccnc1,[M-H]-,435160,435162,229.02885,16,30.0,CN(CC(=O)O)S(=O)(=O)c1cnccc1,7 +neg,val,931,NEG-C006374,CN(CCC(=O)O)C(=O)c1cc(O)ccc1Cl,[M-H]-,447873,447875,256.03821,14,20.0,CN(CCC(=O)O)C(=O)c1c(Cl)ccc(O)c1,4 +neg,val,932,NEG-C006378,CN(CCC(=O)O)S(=O)(=O)c1ccc(Cl)cc1F,[M-H]-,1126,1128,294.00086,18,20.0,CN(CCC(=O)O)S(=O)(=O)c1c(F)cc(Cl)cc1,7 +neg,val,933,NEG-C006382,CN(CCCNc1cccc2c1NC(=O)CO2)c1ccccc1,[M-H]-,530404,530406,310.1561,16,20.0,CN(CCCNc1c2NC(=O)COc2ccc1)c1ccccc1,15 +neg,val,934,NEG-C006383,CN(CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)C(=O)c1ccc(CN2CCC(C(N)=O)CC2)cc1,[M-H]-,415178,415180,596.32423,3,60.0,CN(CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)C(=O)c1ccc(CN2CCC(C(N)=O)CC2)cc1,10 +neg,val,935,NEG-C006397,CN(CCn1cccn1)C(C(=O)O)c1ccccc1,[M-H]-,68651,68653,258.1248,7,20.0,CN(CCn1cccn1)C(C(=O)O)c1ccccc1,4 +neg,val,936,NEG-C006409,CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccc(C(=O)O)cc1,[M-H]-,87813,87815,322.05548,40,30.0,CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccc(C(=O)O)cc1,4 +neg,val,937,NEG-C006411,CN(Cc1cccc(O)c1)C(=O)C1CC1c1ccccc1OC(F)(F)F,[M-H]-,245408,245410,364.1166,14,20.0,CN(Cc1cc(O)ccc1)C(=O)C1CC1c1ccccc1OC(F)(F)F,7 +neg,val,938,NEG-C006412,CN(Cc1cccc(O)c1)C(=O)C1CCc2cnn(C)c2C1,[M-H]-,182908,182910,298.1561,36,20.0,CN(Cc1cc(O)ccc1)C(=O)C1CCc2c(C1)n(C)nc2,4 +neg,val,939,NEG-C006415,CN(Cc1ccccc1)C(=S)NC(=O)c1ccc(C(C)(C)C)c(Br)c1,[M-H]-,288637,288639,417.06417,5,20.0,CN(Cc1ccccc1)C(=S)NC(=O)c1cc(Br)c(C(C)(C)C)cc1,3 +neg,val,940,NEG-C006416,CN(Cc1ccccc1)Cc1cc(=O)nc(-c2ccccc2)[nH]1,[M-H]-,479157,479159,304.14554,9,60.0,CN(Cc1ccccc1)Cc1cc(=O)nc(-c2ccccc2)[nH]1,4 +neg,val,941,NEG-C006429,CN(Cc1ccsc1C(=O)O)C1CCN(c2ccccc2)C1=O,[M-H]-,467960,467962,329.09654,9,20.0,CN(Cc1c(C(=O)O)scc1)C1CCN(c2ccccc2)C1=O,3 +neg,val,942,NEG-C006431,CN(Cc1nc(=O)c2ccccc2[nH]1)C(=O)c1cnccn1,[M-H]-,86180,86182,294.09965,15,60.0,CN(Cc1nc(=O)c2ccccc2[nH]1)C(=O)c1nccnc1,4 +neg,val,943,NEG-C006438,CN(c1cc(C(=O)O)ccn1)C1CCCC1,[M-H]-,29143,29145,219.1139,4,20.0,CN(c1nccc(C(=O)O)c1)C1CCCC1,2 +neg,val,944,NEG-C006453,CN(c1nc2cc(Cl)ccc2o1)C1CN(c2nccnc2C#N)C1,[M-H]-,515654,515656,339.07666,18,20.0,CN(c1nc2cc(Cl)ccc2o1)C1CN(c2nccnc2C#N)C1,3 +neg,val,945,NEG-C006457,CN/C(=C\[N+](=O)[O-])NCCSCc1csc(CN(C)C)n1,[M-H]-,33128,33130,330.10639,5,15.0,CN/C(=C\[N+](=O)[O-])NCCSCc1csc(CN(C)C)n1,12 +neg,val,946,NEG-C006460,CN1C(=O)C(C)(C)COc2ccc(NC(=O)Cc3cccs3)cc21,[M-H]-,217666,217668,343.11219,26,20.0,CN1C(=O)C(C)(C)COc2ccc(NC(=O)Cc3cccs3)cc21,4 +neg,val,947,NEG-C006461,CN1C(=O)C(Cc2c[nH]c3ccccc23)NC1=S,[M-H]-,40621,40623,258.07066,15,60.0,CN1C(=O)C(Cc2c[nH]c3ccccc23)NC1=S,4 +neg,val,948,NEG-C006478,CN1C(=O)CCC(N2Cc3ccc(O)cc3C2=O)C1=O,[M-H]-,61714,61716,273.08808,14,45.0,CN1C(=O)CCC(N2Cc3ccc(O)cc3C2=O)C1=O,4 +neg,val,949,NEG-C006479,CN1C(=O)CCC1CC(=O)O,[M-H]-,431450,431452,156.06662,8,20.0,CN1C(=O)CCC1CC(=O)O,3 +neg,val,950,NEG-C006483,CN1C(=O)CCc2cc(NC(=O)NCC(O)c3ccccc3)ccc21,[M-H]-,256269,256271,338.15102,17,20.0,CN1C(=O)CCc2c1ccc(NC(=O)NCC(O)c1ccccc1)c2,4 +neg,val,951,NEG-C006487,CN1C(=O)CCc2cc(NS(=O)(=O)c3cc(F)cc(F)c3)ccc21,[M-H]-,120375,120377,351.06204,16,60.0,CN1C(=O)CCc2c1ccc(NS(=O)(=O)c1cc(F)cc(F)c1)c2,7 +neg,val,952,NEG-C006499,CN1C(=O)N(CC(=O)O)C(=O)C12CCCCC2,[M-H]-,17447,17449,239.10373,26,20.0,CN1C(=O)N(CC(=O)O)C(=O)C12CCCCC2,7 +neg,val,953,NEG-C006506,CN1C(=O)NC2(CCN(CC(=O)Nc3ccccc3C(F)(F)F)CC2)C1=O,[M-H]-,174570,174572,383.13365,12,45.0,CN1C(=O)NC2(CCN(CC(=O)Nc3ccccc3C(F)(F)F)CC2)C1=O,7 +neg,val,954,NEG-C006517,CN1C(=O)c2cccc(NC(=O)C3CCCN3S(=O)(=O)c3ccc(F)cc3)c2C1=O,[M-H]-,277613,277615,430.08784,31,20.0,CN1C(=O)c2cccc(NC(=O)C3CCCN3S(=O)(=O)c3ccc(F)cc3)c2C1=O,4 +neg,val,955,NEG-C006518,CN1C(=O)c2cccc3c(S(=O)(=O)N(C)c4ccccc4C(=O)O)ccc1c23,[M-H]-,275598,275600,395.07072,14,20.0,CN1C(=O)c2cccc3c(S(=O)(=O)N(C)c4ccccc4C(=O)O)ccc1c23,7 +neg,val,956,NEG-C006525,CN1C(=O)c2ccccc2NC1c1ccc([N+](=O)[O-])cc1,[M-H]-,86075,86077,282.08841,8,60.0,CN1C(=O)c2ccccc2NC1c1ccc([N+](=O)[O-])cc1,7 +neg,val,957,NEG-C006529,CN1C(C(=O)Nc2ccccn2)=C(O)c2sccc2S1(=O)=O,[M-H]-,506766,506768,336.01182,17,20.0,CN1C(C(=O)Nc2ccccn2)=C(O)c2c(ccs2)S1(=O)=O,12 +neg,val,958,NEG-C006532,CN1C2CCCC1CC(NC(=O)c1n[nH]c3ccccc13)C2,[M-H]-,187593,187595,297.17208,6,60.0,CN1C2CCCC1CC(NC(=O)c1n[nH]c3ccccc13)C2,4 +neg,val,959,NEG-C006535,CN1CC(C(=O)O)c2ccccc2C1=O,[M-H]-,11993,11995,204.06662,9,15.0,CN1CC(C(=O)O)c2ccccc2C1=O,3 +neg,val,960,NEG-C006539,CN1CC(c2ccc(Cl)cc2)[C@H](C(=O)c2ccccc2)[C@]12C(=O)Nc1ccccc12,[M-H]-,550145,550147,415.12188,28,30.0,CN1CC(c2ccc(Cl)cc2)[C@H](C(=O)c2ccccc2)[C@]12C(=O)Nc1ccccc12,4 +neg,val,961,NEG-C006548,CN1CCC(N2CCC(NC(=O)c3ccc(C(N)=O)s3)CC2)C1=O,[M-H]-,149497,149499,349.13399,4,20.0,CN1CCC(N2CCC(NC(=O)c3ccc(C(N)=O)s3)CC2)C1=O,0 +neg,val,962,NEG-C006557,CN1CCCC1C(=O)Nc1ccc(-c2nc3ccccc3[nH]2)cc1,[M-H]-,253493,253495,319.15643,9,20.0,CN1CCCC1C(=O)Nc1ccc(-c2nc3ccccc3[nH]2)cc1,4 +neg,val,963,NEG-C006558,CN1CCCC1c1cc(C(=O)NCCc2ccc(Cl)cc2)n[nH]1,[M-H]-,182176,182178,331.13311,10,60.0,CN1CCCC1c1cc(C(=O)NCCc2ccc(Cl)cc2)n[nH]1,7 +neg,val,964,NEG-C006562,CN1CCCc2ccc(S(=O)(=O)NC(=O)C3(C)COC3)cc21,[M-H]-,106007,106009,323.1071,26,45.0,CN1CCCc2c1cc(S(=O)(=O)NC(=O)C1(C)COC1)cc2,7 +neg,val,965,NEG-C006578,CN1CCN(Cc2ccc(NC(=O)c3[nH]ncc3Nc3ncnc4[nH]ccc34)cc2)CC1,[M-H]-,340259,340261,430.21093,31,20.0,CN1CCN(Cc2ccc(NC(=O)c3c(Nc4c5cc[nH]c5ncn4)cn[nH]3)cc2)CC1,4 +neg,val,966,NEG-C006580,CN1CCN(S(=O)(=O)N[C@@H]2CC(Cn3cccn3)C[C@H]2O)CC1,[M-H]-,511677,511679,342.16053,15,20.0,CN1CCN(S(=O)(=O)N[C@@H]2CC(Cn3cccn3)C[C@H]2O)CC1,7 +neg,val,967,NEG-C006588,CN1CCN(c2ccc(-c3cccc(NC(=O)c4ccc(C(F)(F)F)cc4)c3)nn2)CC1,[M-H]-,350664,350666,440.17037,9,60.0,CN1CCN(c2ccc(-c3cccc(NC(=O)c4ccc(C(F)(F)F)cc4)c3)nn2)CC1,3 +neg,val,968,NEG-C006599,CN1CCN(c2ccc3nc(-c4ccc5nc(-c6ccc(S(N)(=O)=O)cc6)[nH]c5c4)[nH]c3c2)CC1,[M-H]-,376911,376913,486.17177,6,60.0,CN1CCN(c2cc3c(cc2)nc(-c2cc4c(cc2)nc(-c2ccc(S(N)(=O)=O)cc2)[nH]4)[nH]3)CC1,3 +neg,val,969,NEG-C006611,CN1CCOc2ccc(NC(=O)C3CC(=O)N(c4ccc(F)cc4)C3)cc2C1=O,[M-H]-,308242,308244,396.13651,13,30.0,CN1CCOc2c(cc(NC(=O)C3CC(=O)N(c4ccc(F)cc4)C3)cc2)C1=O,7 +neg,val,970,NEG-C006640,CN1c2ccc(NC(=O)c3cncc(F)c3)cc2N(C)S1(=O)=O,[M-H]-,453647,453649,335.06196,10,15.0,CN1c2ccc(NC(=O)c3cncc(F)c3)cc2N(C)S1(=O)=O,7 +neg,val,971,NEG-C006642,CN1c2ccccc2C(NCCCCCCC(=O)O)c2ccc(Cl)cc2S1(=O)=O,[M-H]-,319381,319383,435.11508,22,20.0,CN1c2ccccc2C(NCCCCCCC(=O)O)c2c(cc(Cl)cc2)S1(=O)=O,15 +neg,val,972,NEG-C006645,CN=C(N)NCCC[C@H](N)C(=O)O,[M-H]-,432064,432066,187.12005,32,20.0,CN=C(N)NCCC[C@H](N)C(=O)O,7 +neg,val,973,NEG-C006648,CN=C(NC)NCCC[C@H](N)C(=O)O,[M-H]-,436578,436580,201.1357,3,60.0,CN=C(NC)NCCC[C@H](N)C(=O)O,4 +neg,val,974,NEG-C006651,CN=C1SC(CC(=O)Nc2ccc(OC(F)F)cc2)C(=O)N1C,[M-H]-,63320,63322,342.07294,6,60.0,CN=C1SC(CC(=O)Nc2ccc(OC(F)F)cc2)C(=O)N1C,7 +neg,val,975,NEG-C006653,CN=S(=O)(c1ccc(NS(=O)(=O)CCOC)cc1)N(C)C,[M-H]-,506405,506407,334.09007,6,20.0,CN=S(=O)(c1ccc(NS(=O)(=O)CCOC)cc1)N(C)C,7 +neg,val,976,NEG-C006654,CN=S1(=O)CCC2(CC1)CN(C(=O)c1nc[nH]c1C(C)(C)C)CCO2,[M-H]-,197286,197288,367.18094,7,45.0,CN=S1(=O)CCC2(CC1)CN(C(=O)c1c(C(C)(C)C)[nH]cn1)CCO2,7 +neg,val,977,NEG-C006664,CNC(=O)C1CCCC1NC(=O)c1ccc2[nH]ccc2n1,[M-H]-,100017,100019,285.1357,64,20.0,CNC(=O)C1CCCC1NC(=O)c1nc2c(cc1)[nH]cc2,7 +neg,val,978,NEG-C006666,CNC(=O)C1CCCCN1C(=O)c1ccc(-n2cnnc2)cc1,[M-H]-,139894,139896,312.1466,5,20.0,CNC(=O)C1CCCCN1C(=O)c1ccc(-n2cnnc2)cc1,4 +neg,val,979,NEG-C006688,CNC(=O)CNc1cnc2ccc(-c3ccc(OC)c(OC)c3)cc2n1,[M-H]-,254156,254158,351.14627,22,60.0,CNC(=O)CNc1cnc2ccc(-c3cc(OC)c(OC)cc3)cc2n1,7 +neg,val,980,NEG-C006690,CNC(=O)CS(=O)(=O)C1CCN(C(=O)CC2CCCC2)CC1,[M-H]-,114820,114822,329.15405,10,20.0,CNC(=O)CS(=O)(=O)C1CCN(C(=O)CC2CCCC2)CC1,15 +neg,val,981,NEG-C006697,CNC(=O)Cc1ccc(NC(=O)Nc2c(F)cccc2F)cc1,[M-H]-,461770,461772,318.10596,6,20.0,CNC(=O)Cc1ccc(NC(=O)Nc2c(F)cccc2F)cc1,7 +neg,val,982,NEG-C006713,CNC(=O)NC(=O)Cn1c2c(c(=O)n3nc(-c4cccc(C)c4)cc13)CCC2,[M-H]-,539070,539072,378.15716,21,30.0,CNC(=O)NC(=O)Cn1c2c(CCC2)c(=O)n2nc(-c3cccc(C)c3)cc12,7 +neg,val,983,NEG-C006716,CNC(=O)NC1(C(=O)O)CCCC1,[M-H]-,436089,436091,185.09317,11,15.0,CNC(=O)NC1(C(=O)O)CCCC1,4 +neg,val,984,NEG-C006722,CNC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)[C@H](C)N(O)C=O)C(C)(C)C,[M-H]-,488878,488880,390.23983,15,60.0,CNC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)[C@H](C)N(O)C=O)C(C)(C)C,4 +neg,val,985,NEG-C006730,CNC(=O)[C@]12CCOC[C@H]1CN(C(=O)NC1CCC(F)(F)C1)C2,[M-H]-,112076,112078,330.16347,29,20.0,CNC(=O)[C@]12CCOC[C@H]1CN(C(=O)NC1CCC(F)(F)C1)C2,4 +neg,val,986,NEG-C006733,CNC(=O)c1c(NC(=O)c2ccc(-c3ccccc3)cc2)sc2c1CCN(C(=O)OC)C2,[M-H]-,364785,364787,448.13365,7,20.0,CNC(=O)c1c(NC(=O)c2ccc(-c3ccccc3)cc2)sc2c1CCN(C(=O)OC)C2,10 +neg,val,987,NEG-C006739,CNC(=O)c1cc(Cl)ccc1NCc1ccc(C#N)cc1,[M-H]-,515802,515804,298.07526,27,20.0,CNC(=O)c1c(NCc2ccc(C#N)cc2)ccc(Cl)c1,7 +neg,val,988,NEG-C006751,CNC(=O)c1cc2cc(NC(=O)C3CCN(C4CC4)CC3)ccc2[nH]1,[M-H]-,264979,264981,339.18265,16,20.0,CNC(=O)c1cc2c(ccc(NC(=O)C3CCN(C4CC4)CC3)c2)[nH]1,5 +neg,val,989,NEG-C006768,CNC(=O)c1cccc(NC(=O)C2(N3CCOCC3)CCC2)c1,[M-H]-,190040,190042,316.16667,9,60.0,CNC(=O)c1cc(NC(=O)C2(N3CCOCC3)CCC2)ccc1,7 +neg,val,990,NEG-C006781,CNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(c2OC)CCC[C@H](N2CCN(CCO)CC2)C3)ncc1Cl,[M-H]-,406640,406642,578.26519,3,20.0,CNC(=O)c1ccccc1Nc1nc(Nc2c(OC)c3c(cc2)C[C@@H](N2CCN(CCO)CC2)CCC3)ncc1Cl,4 +neg,val,991,NEG-C006789,CNC(=O)c1nc(C(=O)NCCc2ccc(Cl)cc2)cs1,[M-H]-,453802,453804,322.04225,15,20.0,CNC(=O)c1nc(C(=O)NCCc2ccc(Cl)cc2)cs1,3 +neg,val,992,NEG-C006793,CNC(C(=O)O)c1ccc(C(F)(F)F)cc1,[M-H]-,100,102,232.05909,14,60.0,CNC(C(=O)O)c1ccc(C(F)(F)F)cc1,4 +neg,val,993,NEG-C006794,CNC1(CNC(=O)Nc2cccc(NC(=O)OC)c2)CCC1,[M-H]-,111082,111084,305.16192,4,60.0,CNC1(CNC(=O)Nc2cc(NC(=O)OC)ccc2)CCC1,4 +neg,val,994,NEG-C006813,CNS(=O)(=O)CC1CCC(N(C)c2ncnc3[nH]ccc23)CC1,[M-H]-,515085,515087,336.14997,14,20.0,CNS(=O)(=O)CC1CCC(N(C)c2c3cc[nH]c3ncn2)CC1,9 +neg,val,995,NEG-C006816,CNS(=O)(=O)N1CCC(C(=O)O)(C(C)C)C1,[M-H]-,443502,443504,249.09145,27,20.0,CNS(=O)(=O)N1CCC(C(=O)O)(C(C)C)C1,4 +neg,val,996,NEG-C006817,CNS(=O)(=O)N1CCN(C(=O)Cc2c[nH]c3ncccc23)CC1,[M-H]-,74228,74230,336.11358,14,30.0,CNS(=O)(=O)N1CCN(C(=O)Cc2c[nH]c3c2cccn3)CC1,7 +neg,val,997,NEG-C006818,CNS(=O)(=O)N1CCN(C(=O)Cn2ncn(C)c2=O)CC1,[M-H]-,5906,5908,317.10375,13,60.0,CNS(=O)(=O)N1CCN(C(=O)Cn2ncn(C)c2=O)CC1,7 +neg,val,998,NEG-C006840,CNc1cc2c(Nc3cccc(Br)c3)ncnc2cn1,[M-H]-,453345,453347,328.02033,9,45.0,CNc1ncc2ncnc(Nc3cc(Br)ccc3)c2c1,6 +neg,val,999,NEG-C006848,CNc1nc(C)c(-c2nc(Nc3cccc(S(N)(=O)=O)c3)ncc2F)s1,[M-H]-,512933,512935,393.06092,10,20.0,CNc1nc(C)c(-c2nc(Nc3cc(S(N)(=O)=O)ccc3)ncc2F)s1,4 +neg,val,1000,NEG-C006850,CNc1nc(C)nc(N[C@H]2CCC[C@@H](C(=O)NCc3ccc(C#N)cc3C(F)(F)F)C2)n1,[M-H]-,317128,317130,446.19217,59,20.0,CNc1nc(N[C@H]2CCC[C@@H](C(=O)NCc3c(C(F)(F)F)cc(C#N)cc3)C2)nc(C)n1,4 +neg,val,1001,NEG-C006854,CNc1ncc2cc(-c3cc(NC(=O)NCCC(C)(C)C)c(F)cc3C)c(C)nc2n1,[M-H]-,358611,358613,423.23141,7,20.0,CNc1nc2nc(C)c(-c3cc(NC(=O)NCCC(C)(C)C)c(F)cc3C)cc2cn1,3 +neg,val,1002,NEG-C006855,CNc1ncnc2c1cnn2-c1cccc(Br)c1,[M-H]-,21458,21460,302.00468,27,45.0,CNc1c2cnn(-c3cc(Br)ccc3)c2ncn1,7 +neg,val,1003,NEG-C006886,COC(=O)C(C)NC(=O)N1CCCN(C2=NS(=O)(=O)C(c3ccc(C)cc3)=C2C)CC1,[M-H]-,324400,324402,447.17077,35,20.0,COC(=O)C(C)NC(=O)N1CCCN(C2=NS(=O)(=O)C(c3ccc(C)cc3)=C2C)CC1,4 +neg,val,1004,NEG-C006888,COC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)c1ccc(OC)cc1,[M-H]-,488831,488833,391.22385,18,20.0,COC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)c1ccc(OC)cc1,4 +neg,val,1005,NEG-C006895,COC(=O)C(CC(C)C)NC(=O)CCNC(=O)c1ccc(OC)cc1,[M-H]-,235045,235047,349.1769,7,60.0,COC(=O)C(CC(C)C)NC(=O)CCNC(=O)c1ccc(OC)cc1,4 +neg,val,1006,NEG-C006904,COC(=O)C(CO)C(O)CCCCC(C)C/C(C)=C/C(C)=C/C(=O)O,[M-H]-,272963,272965,355.21261,30,60.0,COC(=O)C(CO)C(O)CCCCC(C)C/C(C)=C/C(C)=C/C(=O)O,4 +neg,val,1007,NEG-C006905,COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C1CC(=O)N(Cc2ccc(Cl)cc2)C1,[M-H]-,365177,365179,452.13826,33,60.0,COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C1CC(=O)N(Cc2ccc(Cl)cc2)C1,4 +neg,val,1008,NEG-C006911,COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1c(C)cc(C)cc1C,[M-H]-,337606,337608,363.17142,8,20.0,COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1c(C)cc(C)cc1C,4 +neg,val,1009,NEG-C006913,COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1ccccc1OC,[M-H]-,282628,282630,351.13503,13,20.0,COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1ccccc1OC,4 +neg,val,1010,NEG-C006918,COC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)c1ccc(OC)cc1,[M-H]-,370192,370194,425.2082,45,20.0,COC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)c1ccc(OC)cc1,4 +neg,val,1011,NEG-C006921,COC(=O)C(Cc1ccccc1)NC(=O)CCCNC(=O)c1cccc(OC)c1,[M-H]-,545884,545886,397.1769,29,20.0,COC(=O)C(Cc1ccccc1)NC(=O)CCCNC(=O)c1cc(OC)ccc1,4 +neg,val,1012,NEG-C006926,COC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)c1ccc(OC)cc1,[M-H]-,483463,483465,369.1456,21,20.0,COC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)c1ccc(OC)cc1,4 +neg,val,1013,NEG-C006932,COC(=O)C(O)(CC(=O)O)CC(=O)O,[M-H]-,431245,431247,205.03538,26,20.0,COC(=O)C(O)(CC(=O)O)CC(=O)O,4 +neg,val,1014,NEG-C006939,COC(=O)C1(Cc2ccc(O)c(CC=C(C)C)c2)OC(=O)C(OC)=C1c1cc(O)c(O)c(CC=C(C)C)c1,[M-H]-,406401,406403,521.21809,37,60.0,COC(=O)C1(Cc2cc(CC=C(C)C)c(O)cc2)OC(=O)C(OC)=C1c1cc(CC=C(C)C)c(O)c(O)c1,7 +neg,val,1015,NEG-C006940,COC(=O)C1(Cc2ccc(O)c(CC=C(C)C)c2)OC(=O)C(OC)=C1c1ccc(O)c(O)c1CC=C(C)C,[M-H]-,406413,406415,521.21809,10,20.0,COC(=O)C1(Cc2cc(CC=C(C)C)c(O)cc2)OC(=O)C(OC)=C1c1c(CC=C(C)C)c(O)c(O)cc1,4 +neg,val,1016,NEG-C006945,COC(=O)C12C(=O)C(C)=C(O)C1(C)C(C)=CC1C34CCC(OC3=O)C(C)(C)C4CCC12C,[M-H]-,388959,388961,441.22826,109,20.0,COC(=O)C12C(=O)C(C)=C(O)C1(C)C(C)=CC1C34CCC(OC3=O)C(C)(C)C4CCC12C,4 +neg,val,1017,NEG-C006955,COC(=O)C1=C(C)NC(C)=C(C(=O)O[C@H]2CCN(Cc3ccccc3)C2)[C@H]1c1cccc([N+](=O)[O-])c1,[M-H]-,392758,392760,490.19836,27,30.0,COC(=O)C1=C(C)NC(C)=C(C(=O)O[C@H]2CCN(Cc3ccccc3)C2)[C@H]1c1cc([N+](=O)[O-])ccc1,12 +neg,val,1018,NEG-C006958,COC(=O)C1=C(C)NC(c2ncc(F)cc2F)=NC1c1ccc(F)cc1Cl,[M-H]-,527140,527142,394.05756,5,20.0,COC(=O)C1=C(C)NC(c2c(F)cc(F)cn2)=NC1c1c(Cl)cc(F)cc1,3 +neg,val,1019,NEG-C006961,COC(=O)C1=C(C)Nc2[nH]c(SC)nc(=O)c2C1c1ccc(F)cc1,[M-H]-,164205,164207,360.08236,12,45.0,COC(=O)C1=C(C)Nc2c(c(=O)nc(SC)[nH]2)C1c1ccc(F)cc1,4 +neg,val,1020,NEG-C006965,COC(=O)C1=C(N)OC2=C(C(=O)CCC2)C1c1cccnc1,[M-H]-,127577,127579,299.10373,8,15.0,COC(=O)C1=C(N)OC2=C(C(=O)CCC2)C1c1cccnc1,4 +neg,val,1021,NEG-C006970,COC(=O)C1=CC(O)C(O)C(OC(C)C(=O)O)C1,[M-H]-,17764,17766,259.08233,7,15.0,COC(=O)C1=CC(O)C(O)C(OC(C)C(=O)O)C1,4 +neg,val,1022,NEG-C006972,COC(=O)C1=CN(Cc2cc(F)cc(F)c2)S(=O)(=O)N=C1C,[M-H]-,37970,37972,329.04131,52,20.0,COC(=O)C1=CN(Cc2cc(F)cc(F)c2)S(=O)(=O)N=C1C,7 +neg,val,1023,NEG-C006979,COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C\COC(=O)c2ccc(OC3OC(CO)C(O)C(O)C3O)c(OC)c2)C1CC(=O)OCCc1ccc(O)cc1,[M-H]-,555849,555851,851.26153,5,20.0,COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C\COC(=O)c2cc(OC)c(OC3OC(CO)C(O)C(O)C3O)cc2)C1CC(=O)OCCc1ccc(O)cc1,4 +neg,val,1024,NEG-C006995,COC(=O)C1C(c2ccc(O)cc2)C(C(=O)O)C1c1ccc(O)cc1,[M-H]-,247825,247827,341.10306,32,30.0,COC(=O)C1C(c2ccc(O)cc2)C(C(=O)O)C1c1ccc(O)cc1,7 +neg,val,1025,NEG-C006996,COC(=O)C1C(c2cccc(F)c2)c2c([nH][nH]c2=O)CC1(C)O,[M-H]-,517230,517232,319.10996,6,30.0,COC(=O)C1C(c2cccc(F)c2)c2c([nH][nH]c2=O)CC1(C)O,14 +neg,val,1026,NEG-C007000,COC(=O)C1CC(Oc2ccccc2F)CN1C(=O)Cc1c[nH]c2ccccc12,[M-H]-,332641,332643,395.14126,13,20.0,COC(=O)C1CC(Oc2ccccc2F)CN1C(=O)Cc1c[nH]c2ccccc12,7 +neg,val,1027,NEG-C007007,COC(=O)CC(O)(CC(=O)O)C(=O)OC,[M-H]-,501621,501623,219.05103,12,60.0,COC(=O)CC(O)(CC(=O)O)C(=O)OC,4 +neg,val,1028,NEG-C007008,COC(=O)CC(O)CC(O)/C=C/c1c(C)ccc2c1C(O)CC(C)C2,[M-H]-,484868,484870,347.1864,13,20.0,COC(=O)CC(O)CC(O)/C=C/c1c(C)ccc2c1C(O)CC(C)C2,4 +neg,val,1029,NEG-C007012,COC(=O)CCCNC(=O)C(CC(C)C)NC(=O)c1ccc(Cl)cc1,[M-H]-,232671,232673,367.14301,65,20.0,COC(=O)CCCNC(=O)C(CC(C)C)NC(=O)c1ccc(Cl)cc1,4 +neg,val,1030,NEG-C007016,COC(=O)CCCNC(=O)c1ccnc(OC2CCOCC2)c1,[M-H]-,148719,148721,321.1456,4,30.0,COC(=O)CCCNC(=O)c1ccnc(OC2CCOCC2)c1,4 +neg,val,1031,NEG-C007020,COC(=O)CCNC(=O)C(CC(C)C)NC(=O)c1ccc(OC)cc1,[M-H]-,235027,235029,349.1769,4,15.0,COC(=O)CCNC(=O)C(CC(C)C)NC(=O)c1ccc(OC)cc1,4 +neg,val,1032,NEG-C007031,COC(=O)C[C@@H]1C(C(=O)O)=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C1=C\COC(=O)/C=C/c1ccc(O)c(OC)c1,[M-H]-,394835,394837,595.16684,25,20.0,COC(=O)C[C@@H]1C(C(=O)O)=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C1=C\COC(=O)/C=C/c1cc(OC)c(O)cc1,4 +neg,val,1033,NEG-C007035,COC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C(=O)O)c2C)-n2c(C)nnc21,[M-H]-,276228,276230,443.05863,91,20.0,COC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C(=O)O)c2C)-n2c(C)nnc12,4 +neg,val,1034,NEG-C007036,COC(=O)C[C@H](NC(=O)[C@@H](NC(=O)OC(C)C)C(C)C)c1ccc(Cl)cc1,[M-H]-,269873,269875,397.15357,7,20.0,COC(=O)C[C@H](NC(=O)[C@@H](NC(=O)OC(C)C)C(C)C)c1ccc(Cl)cc1,4 +neg,val,1035,NEG-C007058,COC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C,[M-H]-,32532,32534,271.12995,59,20.0,COC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C,4 +neg,val,1036,NEG-C007062,COC(=O)Nc1c(N)nc(-c2nn(Cc3ccccc3F)c3ncc(F)cc23)nc1N,[M-H]-,477965,477967,425.12915,12,15.0,COC(=O)Nc1c(N)nc(-c2nn(Cc3ccccc3F)c3c2cc(F)cn3)nc1N,12 +neg,val,1037,NEG-C007063,COC(=O)Nc1c(N)nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc1N,[M-H]-,243596,243598,407.13857,9,20.0,COC(=O)Nc1c(N)nc(-c2nn(Cc3ccccc3F)c3c2cccn3)nc1N,4 +neg,val,1038,NEG-C007080,COC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)[C@H]1c2c(/C=C/C(=O)O[C@H](Cc3ccc(O)c(O)c3)C(=O)O)ccc(O)c2O[C@@H]1c1ccc(O)c(O)c1,[M-H]-,417108,417110,731.16176,100,20.0,COC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)[C@H]1c2c(/C=C/C(=O)O[C@H](Cc3ccc(O)c(O)c3)C(=O)O)ccc(O)c2O[C@@H]1c1ccc(O)c(O)c1,7 +neg,val,1039,NEG-C007081,COC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccccc1,[M-H]-,398235,398237,468.19288,58,20.0,COC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccccc1,4 +neg,val,1040,NEG-C007083,COC(=O)[C@@H](NS(=O)(=O)c1cnc(-c2ccccc2)o1)C(C)C,[M-H]-,99746,99748,337.08637,31,20.0,COC(=O)[C@@H](NS(=O)(=O)c1cnc(-c2ccccc2)o1)C(C)C,4 +neg,val,1041,NEG-C007105,COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1cccc(-n2cnnn2)c1,[M-H]-,278631,278633,389.13676,4,20.0,COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1cc(-n2cnnn2)ccc1,4 +neg,val,1042,NEG-C007108,COC(=O)[C@H](Cc1ccccc1)NC(=O)C(C)Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1,[M-H]-,552875,552877,470.16091,42,20.0,COC(=O)[C@H](Cc1ccccc1)NC(=O)C(C)Oc1cc2c(cc1)c(-c1ccccc1)cc(=O)o2,4 +neg,val,1043,NEG-C007111,COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NCCC(C)(C)C,[M-H]-,300968,300970,377.2082,17,60.0,COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NCCC(C)(C)C,15 +neg,val,1044,NEG-C007122,COC(=O)[C@]1(O)C[C@@H](O)[C@@H](O)[C@H](OC(=O)/C=C/c2ccc(O)c(O)c2)C1,[M-H]-,181979,181981,367.10346,47,60.0,COC(=O)[C@]1(O)C[C@@H](O)[C@@H](O)[C@H](OC(=O)/C=C/c2ccc(O)c(O)c2)C1,12 +neg,val,1045,NEG-C007128,COC(=O)c1[nH]ncc1NC(=O)[C@H](C)c1ccccc1,[M-H]-,454134,454136,272.10406,3,20.0,COC(=O)c1c(NC(=O)[C@H](C)c2ccccc2)cn[nH]1,1 +neg,val,1046,NEG-C007137,COC(=O)c1c(NC(=O)CSc2ncn[nH]2)sc2c1CCC2,[M-H]-,42414,42416,337.04346,28,60.0,COC(=O)c1c(NC(=O)CSc2ncn[nH]2)sc2c1CCC2,4 +neg,val,1047,NEG-C007141,COC(=O)c1c(NC(=O)c2ccccc2C(=O)O)sc2c1CCC2,[M-H]-,163024,163026,344.05982,21,15.0,COC(=O)c1c(NC(=O)c2ccccc2C(=O)O)sc2c1CCC2,4 +neg,val,1048,NEG-C007157,COC(=O)c1c[nH]c2ccc(O)cc12,[M-H]-,9858,9860,190.05097,12,45.0,COC(=O)c1c[nH]c2ccc(O)cc12,3 +neg,val,1049,NEG-C007158,COC(=O)c1c[nH]c2ccccc12,[M-H]-,9671,9673,174.05605,4,20.0,COC(=O)c1c[nH]c2ccccc12,6 +neg,val,1050,NEG-C007161,COC(=O)c1cc(Br)c2cn[nH]c2c1,[M-H]-,444429,444431,252.96181,23,20.0,COC(=O)c1cc(Br)c2cn[nH]c2c1,3 +neg,val,1051,NEG-C007163,COC(=O)c1cc(CN[C@@H](C)c2ncc(-c3ccccc3)[nH]2)ccc1OC,[M-H]-,315713,315715,364.16667,26,20.0,COC(=O)c1c(OC)ccc(CN[C@@H](C)c2ncc(-c3ccccc3)[nH]2)c1,4 +neg,val,1052,NEG-C007169,COC(=O)c1cc(O)c(O)c(OC)c1,[M-H]-,439862,439864,197.04555,16,20.0,COC(=O)c1cc(O)c(O)c(OC)c1,4 +neg,val,1053,NEG-C007172,COC(=O)c1cc(O)cc(O)c1C(=O)c1c(O)cc(C)cc1O,[M-H]-,122264,122266,317.06668,150,20.0,COC(=O)c1c(C(=O)c2c(O)cc(C)cc2O)c(O)cc(O)c1,4 +neg,val,1054,NEG-C007173,COC(=O)c1cc(O)cc(O)c1Oc1c(Cl)c(C)c(Cl)c(OC)c1C(=O)O,[M-H]-,158603,158605,414.9993,26,60.0,COC(=O)c1c(Oc2c(Cl)c(C)c(Cl)c(OC)c2C(=O)O)c(O)cc(O)c1,4 +neg,val,1055,NEG-C007179,COC(=O)c1cc(O)cc2oc3cc(C)cc(O)c3c(=O)c12,[M-H]-,461045,461047,299.05611,44,60.0,COC(=O)c1c2c(=O)c3c(O)cc(C)cc3oc2cc(O)c1,4 +neg,val,1056,NEG-C007184,COC(=O)c1cc(OS(=O)(=O)O)cc(OC)c1C(=O)c1c(O)cc(C)cc1OC,[M-H]-,212096,212098,425.05479,150,20.0,COC(=O)c1c(C(=O)c2c(O)cc(C)cc2OC)c(OC)cc(OS(=O)(=O)O)c1,7 +neg,val,1057,NEG-C007190,COC(=O)c1cc2c([nH]c3ccccc32)c(-c2ccnc(N)n2)n1,[M-H]-,158170,158172,318.09965,10,45.0,COC(=O)c1cc2c([nH]c3ccccc32)c(-c2ccnc(N)n2)n1,9 +neg,val,1058,NEG-C007198,COC(=O)c1ccc(C(=O)NCC2(O)CCOc3ccccc32)cc1,[M-H]-,251029,251031,340.11905,10,20.0,COC(=O)c1ccc(C(=O)NCC2(O)CCOc3ccccc32)cc1,7 +neg,val,1059,NEG-C007211,COC(=O)c1ccc(CSc2n[nH]c(=O)c3cc(-c4ccco4)nn23)o1,[M-H]-,117668,117670,371.04556,134,20.0,COC(=O)c1ccc(CSc2n[nH]c(=O)c3cc(-c4ccco4)nn23)o1,7 +neg,val,1060,NEG-C007218,COC(=O)c1ccc(NC(=O)C2CC(=O)OC2c2ccccc2)cc1,[M-H]-,244507,244509,338.1034,70,60.0,COC(=O)c1ccc(NC(=O)C2CC(=O)OC2c2ccccc2)cc1,7 +neg,val,1061,NEG-C007224,COC(=O)c1ccc(NC(=O)CNC(=O)C2CCCCC2)c(C)c1,[M-H]-,231254,231256,331.16633,7,45.0,COC(=O)c1ccc(NC(=O)CNC(=O)C2CCCCC2)c(C)c1,15 +neg,val,1062,NEG-C007226,COC(=O)c1ccc(NC(=O)Cn2cnc3nc(N4CCCC4)ncc3c2=O)cc1,[M-H]-,283664,283666,407.14733,45,60.0,COC(=O)c1ccc(NC(=O)Cn2cnc3nc(N4CCCC4)ncc3c2=O)cc1,7 +neg,val,1063,NEG-C007230,COC(=O)c1ccc(NC(=S)NC(=O)c2ccc(Cn3cc(Cl)cn3)o2)cc1,[M-H]-,527502,527504,417.04298,7,20.0,COC(=O)c1ccc(NC(=S)NC(=O)c2ccc(Cn3cc(Cl)cn3)o2)cc1,4 +neg,val,1064,NEG-C007231,COC(=O)c1ccc(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)cc1,[M-H]-,275238,275240,400.04158,23,20.0,COC(=O)c1ccc(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)cc1,4 +neg,val,1065,NEG-C007248,COC(=O)c1ccc2c(C(=Nc3ccc(N(C)C(=O)CN4CCN(C)CC4)cc3)c3ccccc3)c(O)[nH]c2c1,[M-H]-,408903,408905,538.24598,23,20.0,COC(=O)c1cc2c(cc1)c(C(=Nc1ccc(N(C)C(=O)CN3CCN(C)CC3)cc1)c1ccccc1)c(O)[nH]2,10 +neg,val,1066,NEG-C007251,COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1)c1ccccc1,[M-H]-,408938,408940,538.24598,43,20.0,COC(=O)c1cc2c(cc1)/C(=C(/Nc1ccc(N(C)C(=O)CN3CCN(C)CC3)cc1)c1ccccc1)C(=O)N2,5 +neg,val,1067,NEG-C007255,COC(=O)c1ccc2nc(NC(=O)c3cc4ccccc4o3)sc2c1,[M-H]-,198442,198444,351.0445,5,60.0,COC(=O)c1ccc2nc(NC(=O)c3cc4ccccc4o3)sc2c1,3 +neg,val,1068,NEG-C007258,COC(=O)c1cccc(C(=O)NC(=S)NCc2cccnc2)c1,[M-H]-,516407,516409,328.07614,28,20.0,COC(=O)c1cccc(C(=O)NC(=S)NCc2cccnc2)c1,4 +neg,val,1069,NEG-C007261,COC(=O)c1cccc(NC(=O)CCCOc2ccc(C)cc2C)c1,[M-H]-,291332,291334,340.15543,18,20.0,COC(=O)c1cccc(NC(=O)CCCOc2ccc(C)cc2C)c1,7 +neg,val,1070,NEG-C007272,COC(=O)c1ccccc1NC(=O)CSc1[nH]c(=O)cc(C)c1C#N,[M-H]-,466218,466220,356.07105,21,60.0,COC(=O)c1ccccc1NC(=O)CSc1c(C#N)c(C)cc(=O)[nH]1,7 +neg,val,1071,NEG-C007274,COC(=O)c1ccccc1NC(=O)c1c[nH]c2ccccc12,[M-H]-,159630,159632,293.09317,34,60.0,COC(=O)c1ccccc1NC(=O)c1c[nH]c2ccccc12,7 +neg,val,1072,NEG-C007276,COC(=O)c1ccccc1S(=O)(=O)NNc1ccc(Cl)nn1,[M-H]-,22379,22381,341.01168,9,20.0,COC(=O)c1ccccc1S(=O)(=O)NNc1nnc(Cl)cc1,9 +neg,val,1073,NEG-C007278,COC(=O)c1cn(CC(=O)NC2CCCCCC2)c2ccccc12,[M-H]-,264136,264138,327.17142,12,20.0,COC(=O)c1cn(CC(=O)NC2CCCCCC2)c2ccccc12,4 +neg,val,1074,NEG-C007282,COC(=O)c1cnc(NCCCNC(C)=O)c2ccsc12,[M-H]-,69028,69030,306.09179,4,30.0,COC(=O)c1c2sccc2c(NCCCNC(C)=O)nc1,7 +neg,val,1075,NEG-C007285,COC(=O)c1cnn(-c2cc(Nc3c(F)cccc3F)ncn2)c1C,[M-H]-,118887,118889,344.09645,8,30.0,COC(=O)c1cnn(-c2cc(Nc3c(F)cccc3F)ncn2)c1C,4 +neg,val,1076,NEG-C007287,COC(=O)c1csc(C(=O)c2c[nH]c3ccccc23)n1,[M-H]-,55625,55627,285.03394,48,20.0,COC(=O)c1csc(C(=O)c2c[nH]c3ccccc23)n1,4 +neg,val,1077,NEG-C007289,COC(=O)c1csc(S(=O)(=O)N2CCN(C(C)C(=O)NC(N)=O)CC2)c1,[M-H]-,76006,76008,403.07515,35,30.0,COC(=O)c1csc(S(=O)(=O)N2CCN(C(C)C(=O)NC(N)=O)CC2)c1,7 +neg,val,1078,NEG-C007301,COC(=O)c1sc(NC(=O)c2cccnc2)c(C#N)c1C,[M-H]-,56699,56701,300.04484,150,20.0,COC(=O)c1c(C)c(C#N)c(NC(=O)c2cnccc2)s1,14 +neg,val,1079,NEG-C007315,COC(C(=O)O)c1cc(F)cc(F)c1,[M-H]-,502628,502630,201.03688,11,20.0,COC(C(=O)O)c1cc(F)cc(F)c1,3 +neg,val,1080,NEG-C007331,COC(C)c1ncc(C(=O)O)s1,[M-H]-,434641,434643,186.02304,8,20.0,COC(C)c1ncc(C(=O)O)s1,4 +neg,val,1081,NEG-C007336,COC(CCSC)CNC(=O)c1cncc(Br)c1,[M-H]-,29996,29998,331.01214,13,20.0,COC(CCSC)CNC(=O)c1cncc(Br)c1,12 +neg,val,1082,NEG-C007341,COC(CNC(=O)Nc1c(F)cccc1F)c1cccc(F)c1,[M-H]-,123073,123075,323.10129,13,20.0,COC(CNC(=O)Nc1c(F)cccc1F)c1cccc(F)c1,7 +neg,val,1083,NEG-C007347,COC(CNC(=O)Nc1cccs1)c1ccccc1Cl,[M-H]-,62970,62972,309.047,11,20.0,COC(CNC(=O)Nc1cccs1)c1ccccc1Cl,7 +neg,val,1084,NEG-C007349,COC(CNS(=O)(=O)CCC(F)(F)F)c1cc2ccccc2o1,[M-H]-,65924,65926,350.06794,23,15.0,COC(CNS(=O)(=O)CCC(F)(F)F)c1cc2ccccc2o1,7 +neg,val,1085,NEG-C007353,COC(CNc1ncnc2ncccc12)c1ccccc1Cl,[M-H]-,122675,122677,313.08616,8,30.0,COC(CNc1ncnc2ncccc12)c1ccccc1Cl,7 +neg,val,1086,NEG-C007358,COC(c1ccccc1)(c1ccccc1)[C@H](Oc1nc(C)cc(C)n1)C(=O)O,[M-H]-,334150,334152,377.15068,7,20.0,COC(c1ccccc1)(c1ccccc1)[C@H](Oc1nc(C)cc(C)n1)C(=O)O,10 +neg,val,1087,NEG-C007360,COC1(C(=O)NC2CCN(C(=O)c3cn[nH]n3)C(C)C2)CCCOC1,[M-H]-,153853,153855,350.18338,16,60.0,COC1(C(=O)NC2CCN(C(=O)c3n[nH]nc3)C(C)C2)CCCOC1,3 +neg,val,1088,NEG-C007363,COC1(C(=O)O)CCN(C(=O)N(C)CC(F)(F)F)CC1,[M-H]-,17856,17858,297.10677,11,20.0,COC1(C(=O)O)CCN(C(=O)N(C)CC(F)(F)F)CC1,7 +neg,val,1089,NEG-C007372,COC1(C)CCN(C(=O)c2cccc(Nc3cnccn3)c2)CC1,[M-H]-,225132,225134,325.167,41,20.0,COC1(C)CCN(C(=O)c2cc(Nc3nccnc3)ccc2)CC1,4 +neg,val,1090,NEG-C007376,COC1(CNC(=O)C2c3ccccc3Oc3ccccc32)CCN(S(C)(=O)=O)CC1,[M-H]-,340983,340985,429.14897,4,20.0,COC1(CNC(=O)C2c3ccccc3Oc3ccccc32)CCN(S(C)(=O)=O)CC1,4 +neg,val,1091,NEG-C007381,COC1(CNC(=O)Nc2cccs2)Cc2ccccc2C1,[M-H]-,134597,134599,301.10162,14,20.0,COC1(CNC(=O)Nc2cccs2)Cc2ccccc2C1,7 +neg,val,1092,NEG-C007383,COC1(CNC(=O)c2ccc(Br)o2)CCN(S(C)(=O)=O)CC1,[M-H]-,49778,49780,393.01253,11,20.0,COC1(CNC(=O)c2ccc(Br)o2)CCN(S(C)(=O)=O)CC1,4 +neg,val,1093,NEG-C007397,COC1CC(N(C)S(=O)(=O)c2ccc(OCC(=O)O)c(Cl)c2)C1,[M-H]-,71001,71003,362.04706,66,20.0,COC1CC(N(C)S(=O)(=O)c2cc(Cl)c(OCC(=O)O)cc2)C1,7 +neg,val,1094,NEG-C007404,COC1CCCC(NC(=O)CCn2cc[nH]c(=O)c2=O)C1,[M-H]-,77044,77046,294.14593,18,30.0,COC1CCCC(NC(=O)CCn2cc[nH]c(=O)c2=O)C1,4 +neg,val,1095,NEG-C007410,COC1CCN(c2nnc(-c3cc(-c4ccccc4)n[nH]3)n2C)CC1,[M-H]-,226125,226127,337.17823,21,20.0,COC1CCN(c2nnc(-c3cc(-c4ccccc4)n[nH]3)n2C)CC1,4 +neg,val,1096,NEG-C007418,COCC(=O)NCCCN1C(=O)NC2(CCCC2)C1=O,[M-H]-,52099,52101,282.14593,13,20.0,COCC(=O)NCCCN1C(=O)NC2(CCCC2)C1=O,3 +neg,val,1097,NEG-C007422,COCC(=O)Nc1ccccc1NC(=O)c1ccccc1,[M-H]-,127100,127102,283.10882,13,30.0,COCC(=O)Nc1ccccc1NC(=O)c1ccccc1,4 +neg,val,1098,NEG-C007425,COCC(C)(CC(=O)O)NC(=O)c1cc(C)on1,[M-H]-,17517,17519,255.09865,17,20.0,COCC(C)(CC(=O)O)NC(=O)c1noc(C)c1,4 +neg,val,1099,NEG-C007427,COCC(C)(CC(=O)O)NC(=O)c1cccc(C)n1,[M-H]-,48941,48943,265.11938,16,20.0,COCC(C)(CC(=O)O)NC(=O)c1cccc(C)n1,4 +neg,val,1100,NEG-C007433,COCC(C)S(=O)(=O)NC1CCC(C(=O)O)CC1,[M-H]-,19308,19310,278.10677,12,45.0,COCC(C)S(=O)(=O)NC1CCC(C(=O)O)CC1,7 +neg,val,1101,NEG-C007445,COCC1(C)CCN(C(=O)Nc2ccc(-n3cccn3)nc2)CC1,[M-H]-,191118,191120,328.1779,110,20.0,COCC1(C)CCN(C(=O)Nc2cnc(-n3cccn3)cc2)CC1,4 +neg,val,1102,NEG-C007448,COCC1(O)CCN(C(=O)Nc2ccc(Cl)cc2C)CC1,[M-H]-,107697,107699,311.11679,14,45.0,COCC1(O)CCN(C(=O)Nc2c(C)cc(Cl)cc2)CC1,4 +neg,val,1103,NEG-C007451,COCC1CCN(S(=O)(=O)c2c(O)cccc2OC(F)(F)F)C1,[M-H]-,45250,45252,354.06285,26,45.0,COCC1CCN(S(=O)(=O)c2c(O)cccc2OC(F)(F)F)C1,4 +neg,val,1104,NEG-C007460,COCCC(C)(O)CNC(=O)Cn1c(=O)oc2ccccc21,[M-H]-,106158,106160,307.12995,14,20.0,COCCC(C)(O)CNC(=O)Cn1c(=O)oc2ccccc21,7 +neg,val,1105,NEG-C007467,COCCCNC(=O)C(C)Oc1cc(C)cc2oc(=O)c(Cc3ccccc3)c(C)c12,[M-H]-,379737,379739,422.1973,6,15.0,COCCCNC(=O)C(C)Oc1cc(C)cc2oc(=O)c(Cc3ccccc3)c(C)c12,4 +neg,val,1106,NEG-C007473,COCCCNC(=O)c1cc(-c2ccc(OC)c(OC)c2)nc2n[nH]c(-c3ccc(OC)cc3)c12,[M-H]-,386373,386375,475.19869,4,20.0,COCCCNC(=O)c1cc(-c2cc(OC)c(OC)cc2)nc2n[nH]c(-c3ccc(OC)cc3)c12,7 +neg,val,1107,NEG-C007478,COCCCn1c(C(=O)NCCCn2ccnc2)cc2c(=O)n(C)c(=O)n(C)c21,[M-H]-,269601,269603,401.19428,44,20.0,COCCCn1c(C(=O)NCCCn2ccnc2)cc2c(=O)n(C)c(=O)n(C)c21,7 +neg,val,1108,NEG-C007479,COCCCn1c(C(=O)Nc2ccc(C)c(F)c2)cc2c(=O)n(C)c(=O)n(C)c21,[M-H]-,289160,289162,401.16306,6,20.0,COCCCn1c(C(=O)Nc2ccc(C)c(F)c2)cc2c(=O)n(C)c(=O)n(C)c21,7 +neg,val,1109,NEG-C007481,COCCCn1c(N)c(S(=O)(=O)c2ccc(Cl)cc2)c2nc3ccccc3nc21,[M-H]-,279259,279261,429.07936,36,60.0,COCCCn1c(N)c(S(=O)(=O)c2ccc(Cl)cc2)c2nc3ccccc3nc21,4 +neg,val,1110,NEG-C007482,COCCN(C)S(=O)(=O)c1ccc(C(=O)O)cc1OC,[M-H]-,31087,31089,302.07038,23,20.0,COCCN(C)S(=O)(=O)c1c(OC)cc(C(=O)O)cc1,7 +neg,val,1111,NEG-C007498,COCCN1CN(S(=O)(=O)c2cc(C(=O)O)cc3c2CCCC3)CC1=O,[M-H]-,187322,187324,381.11258,19,20.0,COCCN1CN(S(=O)(=O)c2cc(C(=O)O)cc3c2CCCC3)CC1=O,7 +neg,val,1112,NEG-C007503,COCCNC(=O)Cc1c(C)n(Cc2ccccc2)c2nc(-c3ccccc3)nn2c1=O,[M-H]-,366680,366682,430.18846,8,20.0,COCCNC(=O)Cc1c(C)n(Cc2ccccc2)c2nc(-c3ccccc3)nn2c1=O,7 +neg,val,1113,NEG-C007506,COCCNC(=O)Cn1nc(C(=O)O)c2ccccc2c1=O,[M-H]-,64376,64378,304.0939,19,20.0,COCCNC(=O)Cn1nc(C(=O)O)c2ccccc2c1=O,4 +neg,val,1114,NEG-C007528,COCCOCCc1c(C)c2cc(OC)c(O)cc2oc1=O,[M-H]-,144571,144573,307.11871,12,30.0,COCCOCCc1c(C)c2cc(OC)c(O)cc2oc1=O,3 +neg,val,1115,NEG-C007533,COCCOc1cc(CNC(=O)C2CCc3nc[nH]c3C2)ccn1,[M-H]-,188610,188612,329.16192,15,45.0,COCCOc1cc(CNC(=O)C2CCc3nc[nH]c3C2)ccn1,7 +neg,val,1116,NEG-C007535,COCCOc1cc2nccc(Nc3n[nH]c(C)c3C)c2cc1S(=O)(=O)C(C)(C)C,[M-H]-,488615,488617,431.17585,59,20.0,COCCOc1cc2nccc(Nc3n[nH]c(C)c3C)c2cc1S(=O)(=O)C(C)(C)C,4 +neg,val,1117,NEG-C007540,COCCOc1ccc(S(=O)(=O)N2CCCC(C(=O)O)C2)cc1C,[M-H]-,152212,152214,356.11733,9,30.0,COCCOc1c(C)cc(S(=O)(=O)N2CCCC(C(=O)O)C2)cc1,5 +neg,val,1118,NEG-C007552,COCCn1c(NC(=O)C2(C)CCCN(C(=O)c3ccccc3)C2)nc2ccccc21,[M-H]-,549311,549313,419.20887,6,60.0,COCCn1c(NC(=O)C2(C)CCCN(C(=O)c3ccccc3)C2)nc2ccccc21,4 +neg,val,1119,NEG-C007564,COCCn1cc(NS(=O)(=O)c2cnc3c(c2)c(C)nn3C)cn1,[M-H]-,72694,72696,349.10883,6,60.0,COCCn1cc(NS(=O)(=O)c2cc3c(nc2)n(C)nc3C)cn1,7 +neg,val,1120,NEG-C007579,COC[C@H]1Cn2cc(-c3nc(Nc4ccnn4C)ncc3C)nc2C(=O)N1Cc1ccc(F)c(F)c1,[M-H]-,365232,365234,493.19175,5,60.0,COC[C@H]1Cn2cc(-c3nc(Nc4ccnn4C)ncc3C)nc2C(=O)N1Cc1cc(F)c(F)cc1,3 +neg,val,1121,NEG-C007587,COCc1c(O)cc2c(c1O)C(=O)c1c(O)cc(O)cc1C2=O,[M-H]-,118126,118128,315.05103,5,30.0,COCc1c(O)cc2C(=O)c3c(C(=O)c2c1O)c(O)cc(O)c3,4 +neg,val,1122,NEG-C007590,COCc1cc(=O)n2[nH]c(N3CCNCC3)nc2n1,[M-H]-,17706,17708,263.1262,4,20.0,COCc1cc(=O)n2[nH]c(N3CCNCC3)nc2n1,11 +neg,val,1123,NEG-C007591,COCc1cc(=O)nc(N2CCN(c3ccccn3)CC2)[nH]1,[M-H]-,103847,103849,300.1466,6,45.0,COCc1cc(=O)nc(N2CCN(c3ccccn3)CC2)[nH]1,4 +neg,val,1124,NEG-C007596,COCc1cccc(C(=O)N(C)Cc2nc(=O)c3ccccc3[nH]2)c1,[M-H]-,533405,533407,336.13537,13,20.0,COCc1cc(C(=O)N(C)Cc2nc(=O)c3ccccc3[nH]2)ccc1,4 +neg,val,1125,NEG-C007597,COCc1cccc(NC(=O)N2CCCCC2c2ccn[nH]2)c1,[M-H]-,187638,187640,313.167,45,20.0,COCc1cc(NC(=O)N2CCCCC2c2ccn[nH]2)ccc1,4 +neg,val,1126,NEG-C007600,COCc1ccccc1S(=O)(=O)NCc1cccc(C(F)(F)F)n1,[M-H]-,89781,89783,359.06827,62,45.0,COCc1ccccc1S(=O)(=O)NCc1nc(C(F)(F)F)ccc1,7 +neg,val,1127,NEG-C007601,COCc1ccsc1C(=O)N1CCCC(C(=O)O)C1,[M-H]-,47999,48001,282.08055,9,20.0,COCc1c(C(=O)N2CCCC(C(=O)O)C2)scc1,7 +neg,val,1128,NEG-C007614,COCc1ncc(C(=O)O)s1,[M-H]-,430257,430259,172.00739,4,15.0,COCc1ncc(C(=O)O)s1,2 +neg,val,1129,NEG-C007621,CON(C)Cc1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O,[M-H]-,494187,494189,486.18819,18,20.0,CON(C)Cc1c2C[C@H]3C[C@H]4[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C3=C(O)c2c(O)cc1,4 +neg,val,1130,NEG-C007622,CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(COC(C)=O)CSC12)c1csc(N)n1,[M-H]-,462287,462289,454.04966,8,60.0,CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(COC(C)=O)CSC12)c1csc(N)n1,4 +neg,val,1131,NEG-C007627,CO[C@@H]([C@@H]1OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O)[C@H](O)CO,[M-H]-,452858,452860,345.14157,48,20.0,CO[C@@H]([C@@H]1OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O)[C@H](O)CO,7 +neg,val,1132,NEG-C007640,CO[C@@]1(NC(=O)CSC[C@@H](N)C(=O)O)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21,[M-H]-,520321,520323,518.05918,65,20.0,CO[C@@]1(NC(=O)CSC[C@@H](N)C(=O)O)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21,9 +neg,val,1133,NEG-C007656,CO[C@H]1C[C@@H](CNC(=O)c2cnc3cnccc3c2)N(c2cc(C)ncn2)C1,[M-H]-,288076,288078,377.17315,15,20.0,CO[C@H]1C[C@@H](CNC(=O)c2cnc3cnccc3c2)N(c2ncnc(C)c2)C1,7 +neg,val,1134,NEG-C007657,CO[C@H]1C[C@H](C(=O)O)N(C(C)=O)C1,[M-H]-,436015,436017,186.07718,7,20.0,CO[C@H]1C[C@H](C(=O)O)N(C(C)=O)C1,4 +neg,val,1135,NEG-C007665,COc1c(-c2ccc(O)cc2)cc(OC)c2c1oc1cc(O)c(OC3OC(CO)C(O)C3O)cc12,[M-H]-,376144,376146,483.12967,5,20.0,COc1c2oc3cc(O)c(OC4OC(CO)C(O)C4O)cc3c2c(OC)cc1-c1ccc(O)cc1,4 +neg,val,1136,NEG-C007666,COc1c(-c2ccc(O)cc2)oc2cc(O)cc(O)c2c1=O,[M-H]-,461041,461043,299.05611,15,30.0,COc1c(-c2ccc(O)cc2)oc2cc(O)cc(O)c2c1=O,4 +neg,val,1137,NEG-C007673,COc1c(Br)cc(C(=O)O)cc1Br,[M-H]-,558711,558713,306.86109,11,20.0,COc1c(Br)cc(C(=O)O)cc1Br,4 +neg,val,1138,NEG-C007674,COc1c(C(=O)O)[nH]c2ccccc12,[M-H]-,9809,9811,190.05097,11,15.0,COc1c(C(=O)O)[nH]c2ccccc12,5 +neg,val,1139,NEG-C007678,COc1c(C(C)C)c(O)c(O)c2c1C(OC)[C@H]1OC(=O)[C@@]23CCCC(C)(C)[C@H]13,[M-H]-,491195,491197,389.19696,48,20.0,COc1c(C(C)C)c(O)c(O)c2c1C(OC)[C@H]1OC(=O)[C@@]23CCCC(C)(C)[C@H]13,4 +neg,val,1140,NEG-C007686,COc1c(C)c(O)c(C)c(C)c1C(=O)Oc1c(C)c(C)c(C(=O)O)c(OC)c1C,[M-H]-,341711,341713,401.16058,7,20.0,COc1c(C(=O)Oc2c(C)c(OC)c(C(=O)O)c(C)c2C)c(C)c(C)c(O)c1C,4 +neg,val,1141,NEG-C007689,COc1c(C)c(OCC(O)C(C)(C)O)cc2c1COC2=O,[M-H]-,107600,107602,295.11871,75,20.0,COc1c2COC(=O)c2cc(OCC(O)C(C)(C)O)c1C,4 +neg,val,1142,NEG-C007697,COc1c(C)cccc1C(=O)Nc1ccc2c(c1)NC(=O)CO2,[M-H]-,466745,466747,311.10373,6,20.0,COc1c(C)cccc1C(=O)Nc1cc2c(cc1)OCC(=O)N2,4 +neg,val,1143,NEG-C007709,COc1c(Cl)c(C)c(Cl)c(O)c1C(=O)c1c(O)cc(O)cc1C(=O)O,[M-H]-,116881,116883,384.98873,92,20.0,COc1c(Cl)c(C)c(Cl)c(O)c1C(=O)c1c(C(=O)O)cc(O)cc1O,4 +neg,val,1144,NEG-C007713,COc1c(Cl)cc2c([nH]c3cnccc32)c1NC(=O)c1cccnc1C,[M-H]-,239948,239950,365.08108,11,30.0,COc1c(Cl)cc2c(c1NC(=O)c1c(C)nccc1)[nH]c1c2ccnc1,7 +neg,val,1145,NEG-C007721,COc1c(O)cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1O,[M-H]-,335040,335042,477.10385,12,20.0,COc1c(O)cc(-c2c(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(=O)c3c(O)cc(O)cc3o2)cc1O,4 +neg,val,1146,NEG-C007722,COc1c(O)cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](OC(C)=O)[C@@H](O)[C@H]2O)cc1O,[M-H]-,365987,365989,519.11442,3,20.0,COc1c(O)cc(-c2c(O[C@@H]3O[C@@H](C)[C@H](OC(C)=O)[C@@H](O)[C@H]3O)c(=O)c3c(O)cc(O)cc3o2)cc1O,7 +neg,val,1147,NEG-C007732,COc1c(O)cc2c(c1O)C(=O)c1c(cc(C)c(O)c1OC)C2=O,[M-H]-,160675,160677,329.06668,47,20.0,COc1c(O)cc2C(=O)c3c(C(=O)c2c1O)c(OC)c(O)c(C)c3,4 +neg,val,1148,NEG-C007734,COc1c(O)cc2c(c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O,[M-H]-,67782,67784,327.07216,62,60.0,COc1c(O)cc2C(=O)O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3c2c1O,20 +neg,val,1149,NEG-C007737,COc1c(O)cc2cc(C)oc(=O)c2c1O,[M-H]-,11014,11016,221.04555,3,30.0,COc1c(O)cc2cc(C)oc(=O)c2c1O,3 +neg,val,1150,NEG-C007740,COc1c(O)cc2oc(-c3ccc(O)cc3)c(O)c(=O)c2c1O,[M-H]-,118159,118161,315.05103,129,20.0,COc1c(O)cc2oc(-c3ccc(O)cc3)c(O)c(=O)c2c1O,7 +neg,val,1151,NEG-C007745,COc1c(O)cc2oc3cc(O)c(CCC(C)(C)O)c(O)c3c(=O)c2c1CC=C(C)C,[M-H]-,549475,549477,427.17623,37,45.0,COc1c(O)cc2oc3cc(O)c(CCC(C)(C)O)c(O)c3c(=O)c2c1CC=C(C)C,7 +neg,val,1152,NEG-C007746,COc1c(O)cc2oc3cc(O)c4c(c3c(=O)c2c1CC=C(C)C)OC(C)(C)CC4,[M-H]-,367808,367810,409.16566,63,60.0,COc1c(O)cc2oc3cc(O)c4c(c3c(=O)c2c1CC=C(C)C)OC(C)(C)CC4,7 +neg,val,1153,NEG-C007758,COc1c(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccccc3)cc(=O)c2c1O,[M-H]-,332110,332112,459.09329,16,60.0,COc1c(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccccc3)cc(=O)c2c1O,4 +neg,val,1154,NEG-C007762,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(OC)c2oc(=O)ccc2c1O,[M-H]-,181847,181849,399.09329,144,20.0,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(OC)c2oc(=O)ccc2c1O,4 +neg,val,1155,NEG-C007781,COc1c[nH]c(=O)c2ccccc12,[M-H]-,9682,9684,174.05605,21,20.0,COc1c[nH]c(=O)c2ccccc12,4 +neg,val,1156,NEG-C007799,COc1cc(-c2ccc(O)cc2)c(OC)c(O)c1C1=CC(=O)OC1CC(=O)O,[M-H]-,278915,278917,385.09289,105,20.0,COc1c(C2=CC(=O)OC2CC(=O)O)c(O)c(OC)c(-c2ccc(O)cc2)c1,4 +neg,val,1157,NEG-C007811,COc1cc(-c2nnc3sc(N)nn23)cc(OC)c1OC,[M-H]-,25675,25677,306.06663,10,30.0,COc1cc(-c2nnc3sc(N)nn23)cc(OC)c1OC,7 +neg,val,1158,NEG-C007831,COc1cc(/C(C)=C/C(C)CCCC(=O)O)oc(=O)c1C,[M-H]-,149994,149996,293.13945,64,30.0,COc1c(C)c(=O)oc(/C(C)=C/C(C)CCCC(=O)O)c1,4 +neg,val,1159,NEG-C007836,COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O,[M-H]-,486622,486624,367.11871,23,20.0,COc1c(O)ccc(/C=C/C(=O)CC(=O)/C=C/c2cc(OC)c(O)cc2)c1,7 +neg,val,1160,NEG-C007845,COc1cc(/C=C/C(=O)O)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@](O)(CO)[C@H]1O,[M-H]-,324848,324850,487.14571,13,45.0,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@](O)(CO)[C@H]2O)ccc(/C=C/C(=O)O)c1,4 +neg,val,1161,NEG-C007850,COc1cc(/C=C/C(=O)OC2[C@H](O)CC(O)(C(=O)O)C[C@H]2O)ccc1O,[M-H]-,182002,182004,367.10346,21,20.0,COc1cc(/C=C/C(=O)OC2[C@H](O)CC(O)(C(=O)O)C[C@H]2O)ccc1O,15 +neg,val,1162,NEG-C007863,COc1cc(/C=C/C(=O)O[C@@H]2[C@H](O)C[C@@](O)(C(=O)O)C[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)cc(OC)c1O,[M-H]-,392542,392544,559.14571,51,20.0,COc1cc(/C=C/C(=O)O[C@@H]2[C@H](O)C[C@@](O)(C(=O)O)C[C@H]2OC(=O)/C=C/c2cc(O)c(O)cc2)cc(OC)c1O,4 +neg,val,1163,NEG-C007865,COc1cc(/C=C/C(=O)O[C@H](C(=O)O)[C@](O)(Cc2ccc(O)c(O)c2)C(=O)O)ccc1O,[M-H]-,486439,486441,447.09329,28,15.0,COc1c(O)ccc(/C=C/C(=O)O[C@H](C(=O)O)[C@](O)(Cc2cc(O)c(O)cc2)C(=O)O)c1,4 +neg,val,1164,NEG-C007868,COc1cc(/C=C/C(=O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@]2(CO)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,[M-H]-,548176,548178,547.16684,17,30.0,COc1cc(/C=C/C(=O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@]2(CO)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,9 +neg,val,1165,NEG-C007871,COc1cc(/C=C/C(=O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@]2(CO)O[C@H]2O[C@H](COC(=O)c3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1OC,[M-H]-,409281,409283,681.20362,11,60.0,COc1cc(/C=C/C(=O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@]2(CO)O[C@H]2O[C@H](COC(=O)c3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1OC,12 +neg,val,1166,NEG-C007872,COc1cc(/C=C/C(=O)O[C@H]2[C@H](OC(=O)/C=C/c3cc(OC)c(O)c(OC)c3)O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)ccc1O,[M-H]-,412895,412897,723.21419,8,20.0,COc1c(O)ccc(/C=C/C(=O)O[C@H]2[C@H](OC(=O)/C=C/c3cc(OC)c(O)c(OC)c3)O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)c1,4 +neg,val,1167,NEG-C007893,COc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)Nc1ccc(F)c(Cl)c1,[M-H]-,198242,198244,390.04625,7,30.0,COc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)Nc1ccc(F)c(Cl)c1,4 +neg,val,1168,NEG-C007894,COc1cc(=O)n(-c2ccccc2)nc1C(=O)Nc1ccc(Br)cc1F,[M-H]-,198580,198582,416.00516,9,30.0,COc1cc(=O)n(-c2ccccc2)nc1C(=O)Nc1ccc(Br)cc1F,4 +neg,val,1169,NEG-C007897,COc1cc(=O)n2c(c1C(=O)Nc1ccc(C(C)=O)cc1)CCC2,[M-H]-,210919,210921,325.11938,11,45.0,COc1cc(=O)n2c(c1C(=O)Nc1ccc(C(C)=O)cc1)CCC2,7 +neg,val,1170,NEG-C007900,COc1cc(Br)cc(CNCc2nc3ccccc3[nH]2)c1OC,[M-H]-,169813,169815,374.05096,16,20.0,COc1cc(Br)cc(CNCc2nc3ccccc3[nH]2)c1OC,4 +neg,val,1171,NEG-C007913,COc1cc(C(=O)N2CCC3(CC2)CC(=O)c2cc(-c4cncc(C(=O)O)c4)ccc2O3)cc2c1c(C)cn2C1CC1,[M-H]-,554595,554597,564.21401,3,20.0,COc1c2c(C)cn(C3CC3)c2cc(C(=O)N2CCC3(CC2)CC(=O)c2c(ccc(-c4cc(C(=O)O)cnc4)c2)O3)c1,4 +neg,val,1172,NEG-C007917,COc1cc(C(=O)NC(C(=O)O)C(C)C)cc(OC)c1OC,[M-H]-,109787,109789,310.12961,5,20.0,COc1cc(C(=O)NC(C(=O)O)C(C)C)cc(OC)c1OC,7 +neg,val,1173,NEG-C007920,COc1cc(C(=O)NC(c2ccccc2)c2c(O)ccc3ccccc23)cc(OC)c1OC,[M-H]-,391528,391530,442.166,13,60.0,COc1cc(C(=O)NC(c2ccccc2)c2c(O)ccc3ccccc23)cc(OC)c1OC,7 +neg,val,1174,NEG-C007921,COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2C,[M-H]-,395547,395549,542.26967,4,60.0,COc1c(Nc2ncc3c(n2)N(C2CCCC2)CC(F)(F)C(=O)N3C)ccc(C(=O)NC2CCN(C)CC2)c1,5 +neg,val,1175,NEG-C007922,COc1cc(C(=O)NC2CCN(c3cc(=O)[nH]cn3)C2)ccc1Cl,[M-H]-,517112,517114,347.09164,9,20.0,COc1c(Cl)ccc(C(=O)NC2CCN(c3cc(=O)[nH]cn3)C2)c1,4 +neg,val,1176,NEG-C007930,COc1cc(C(=O)NCc2nc(=O)c(C)c(C)[nH]2)cc(OC)c1OC,[M-H]-,525609,525611,346.14085,17,45.0,COc1cc(C(=O)NCc2nc(=O)c(C)c(C)[nH]2)cc(OC)c1OC,6 +neg,val,1177,NEG-C007936,COc1cc(C(=O)Nc2cc(OC(F)(F)F)ccc2-n2cncn2)ccc1OCC1CC1,[M-H]-,306656,306658,447.12856,16,20.0,COc1c(OCC2CC2)ccc(C(=O)Nc2c(-n3cncn3)ccc(OC(F)(F)F)c2)c1,5 +neg,val,1178,NEG-C007943,COc1cc(C(=O)Nc2ccc3c(c2)N(C(=O)C2CC2)CCC3)cc(OC)c1OC,[M-H]-,355910,355912,409.1769,4,20.0,COc1cc(C(=O)Nc2ccc3c(c2)N(C(=O)C2CC2)CCC3)cc(OC)c1OC,7 +neg,val,1179,NEG-C007947,COc1cc(C(=O)Nc2cnn(-c3ccccc3Cl)c2)on1,[M-H]-,56317,56319,317.04469,7,60.0,COc1noc(C(=O)Nc2cn(-c3ccccc3Cl)nc2)c1,4 +neg,val,1180,NEG-C007956,COc1cc(C(=O)O)cc(NS(=O)(=O)C2=CCCCC2)c1O,[M-H]-,70565,70567,326.07038,7,60.0,COc1cc(C(=O)O)cc(NS(=O)(=O)C2=CCCCC2)c1O,7 +neg,val,1181,NEG-C007962,COc1cc(C(=O)O)ccc1OC1OC(CO)C(O)C(O)C1O,[M-H]-,72826,72828,329.08781,9,60.0,COc1c(OC2OC(CO)C(O)C(O)C2O)ccc(C(=O)O)c1,4 +neg,val,1182,NEG-C007964,COc1cc(C(=O)O)ccc1Oc1ccc(C(O)C(O)CO)cc1OC,[M-H]-,219933,219935,363.10854,19,20.0,COc1c(Oc2c(OC)cc(C(O)C(O)CO)cc2)ccc(C(=O)O)c1,4 +neg,val,1183,NEG-C007972,COc1cc(C(=O)OC2OC(CO)C(O)C(O)C2O)cc(O)c1OC,[M-H]-,107392,107394,359.09837,19,60.0,COc1cc(C(=O)OC2OC(CO)C(O)C(O)C2O)cc(O)c1OC,4 +neg,val,1184,NEG-C007973,COc1cc(C(=O)OCC2(O)COC(OCC3OC(Oc4c(OC)cc(CO)cc4OC)C(O)C(O)C3O)C2O)cc(OC)c1O,[M-H]-,497893,497895,657.20362,29,60.0,COc1cc(C(=O)OCC2(O)COC(OCC3OC(Oc4c(OC)cc(CO)cc4OC)C(O)C(O)C3O)C2O)cc(OC)c1O,4 +neg,val,1185,NEG-C007977,COc1cc(C(=O)OC[C@@]2(O)CO[C@@H](O[C@H]3[C@H](Oc4ccc(C(=O)O)cc4OC)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@@H]2O)ccc1O,[M-H]-,394953,394955,611.16176,4,60.0,COc1c(O)ccc(C(=O)OC[C@@]2(O)CO[C@@H](O[C@H]3[C@H](Oc4c(OC)cc(C(=O)O)cc4)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@@H]2O)c1,2 +neg,val,1186,NEG-C007985,COc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1S(N)(=O)=O,[M-H]-,74327,74329,352.1085,7,20.0,COc1c(S(N)(=O)=O)cc(Oc2cnc(N)nc2N)c(C(C)C)c1,12 +neg,val,1187,NEG-C007986,COc1cc(C(C)CC(=O)O)oc(=O)c1,[M-H]-,3051,3053,211.0612,39,30.0,COc1cc(=O)oc(C(C)CC(=O)O)c1,4 +neg,val,1188,NEG-C007987,COc1cc(C(CC(C)C)NC(=O)C(O)CC(N)C(=O)O)oc(=O)c1,[M-H]-,152682,152684,355.15107,98,30.0,COc1cc(=O)oc(C(CC(C)C)NC(=O)C(O)CC(N)C(=O)O)c1,4 +neg,val,1189,NEG-C007994,COc1cc(C(O)C(CO)Oc2ccc(CCCO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc2OC)ccc1O,[M-H]-,389384,389386,523.21849,37,60.0,COc1c(O)ccc(C(O)C(CO)Oc2c(OC)cc(CCCO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc2)c1,7 +neg,val,1190,NEG-C007995,COc1cc(C(O)C(COC(=O)/C=C/c2ccc(O)cc2)Oc2c(OC)cc(/C=C/COC(=O)/C=C/c3ccc(O)cc3)cc2OC)ccc1O,[M-H]-,418777,418779,697.22905,9,30.0,COc1c(O)ccc(C(O)C(COC(=O)/C=C/c2ccc(O)cc2)Oc2c(OC)cc(/C=C/COC(=O)/C=C/c3ccc(O)cc3)cc2OC)c1,7 +neg,val,1191,NEG-C008002,COc1cc(C)c(C(=O)O[C@H]2[C@@H](O)[C@H](n3ccc(=O)[nH]c3=O)O[C@@H]2CO)c(OC)c1,[M-H]-,259458,259460,421.12525,46,20.0,COc1cc(OC)c(C(=O)O[C@H]2[C@@H](O)[C@H](n3ccc(=O)[nH]c3=O)O[C@@H]2CO)c(C)c1,4 +neg,val,1192,NEG-C008003,COc1cc(C)c(C(=O)O[C@H]2[C@@H](OC(C)=O)[C@H](n3ccc(=O)[nH]c3=O)O[C@@H]2CO)c(OC)c1,[M-H]-,317371,317373,463.13582,26,15.0,COc1cc(OC)c(C(=O)O[C@H]2[C@@H](OC(C)=O)[C@H](n3ccc(=O)[nH]c3=O)O[C@@H]2CO)c(C)c1,4 +neg,val,1193,NEG-C008006,COc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)Oc3cc(C)c(C(=O)NC(C)C(=O)O)c(O)c3)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(C)=O)c2)c(O)c1,[M-H]-,555436,555438,756.21452,67,20.0,COc1cc(O)c(C(=O)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(C)=O)c(C(=O)Oc3cc(O)c(C(=O)NC(C)C(=O)O)c(C)c3)c(C)c2)c(C)c1,7 +neg,val,1194,NEG-C008041,COc1cc(C2Oc3cc4oc(=O)ccc4cc3OC2CO)cc(OC)c1O,[M-H]-,278948,278950,385.09289,14,20.0,COc1cc(C2Oc3cc4oc(=O)ccc4cc3OC2CO)cc(OC)c1O,4 +neg,val,1195,NEG-C008056,COc1cc(CC/C=C/C(=O)CCc2ccc(O)c(OC)c2)ccc1O,[M-H]-,319108,319110,355.1551,45,20.0,COc1cc(CC/C=C/C(=O)CCc2ccc(O)c(OC)c2)ccc1O,4 +neg,val,1196,NEG-C008059,COc1cc(CC2COC(c3ccc(O)c(OC)c3)C2COC(=O)/C=C/c2ccc(O)cc2)ccc1O,[M-H]-,402587,402589,505.18679,29,60.0,COc1c(O)ccc(CC2COC(c3cc(OC)c(O)cc3)C2COC(=O)/C=C/c2ccc(O)cc2)c1,4 +neg,val,1197,NEG-C008064,COc1cc(CCC(=O)NCC(c2ccc(F)cc2)c2c[nH]c3ccccc23)on1,[M-H]-,350754,350756,406.15724,24,20.0,COc1noc(CCC(=O)NCC(c2ccc(F)cc2)c2c[nH]c3ccccc23)c1,7 +neg,val,1198,NEG-C008067,COc1cc(CCC(O)CC(=O)CCc2ccc(O)cc2)ccc1O,[M-H]-,484028,484030,343.1551,24,60.0,COc1c(O)ccc(CCC(O)CC(=O)CCc2ccc(O)cc2)c1,4 +neg,val,1199,NEG-C008069,COc1cc(CCC(O)CC(O)CCc2ccccc2)ccc1O,[M-H]-,297274,297276,329.17583,7,60.0,COc1c(O)ccc(CCC(O)CC(O)CCc2ccccc2)c1,4 +neg,val,1200,NEG-C008073,COc1cc(CCc2ccccc2)c(C(=O)O)c2c1CC(C(C)(C)O)O2,[M-H]-,319066,319068,355.1551,10,20.0,COc1c2CC(C(C)(C)O)Oc2c(C(=O)O)c(CCc2ccccc2)c1,4 +neg,val,1201,NEG-C008074,COc1cc(CN2CCNC(=O)C2CC(=O)O)cc(OC)c1,[M-H]-,106140,106142,307.12995,33,20.0,COc1cc(CN2CCNC(=O)C2CC(=O)O)cc(OC)c1,12 +neg,val,1202,NEG-C008078,COc1cc(CNc2ncn[nH]2)cc(Cl)c1OCC(N)=O,[M-H]-,26303,26305,310.07124,12,20.0,COc1c(OCC(N)=O)c(Cl)cc(CNc2ncn[nH]2)c1,6 +neg,val,1203,NEG-C008083,COc1cc(C[C@@H](CO)[C@H](CO)Cc2ccc(O)c(OC)c2)ccc1O,[M-H]-,297388,297390,361.16566,25,60.0,COc1cc(C[C@@H](CO)[C@H](CO)Cc2ccc(O)c(OC)c2)ccc1O,7 +neg,val,1204,NEG-C008096,COc1cc(Cl)cc(C(=O)NCCc2nnc(-c3ccccc3)o2)c1,[M-H]-,203299,203301,356.08074,6,60.0,COc1cc(Cl)cc(C(=O)NCCc2nnc(-c3ccccc3)o2)c1,4 +neg,val,1205,NEG-C008099,COc1cc(Cl)ccc1C(=O)N1C[C@H]2CC(NC(=O)c3ccccc3)[C@@H]1C2,[M-H]-,310121,310123,383.11679,12,20.0,COc1cc(Cl)ccc1C(=O)N1C[C@H]2CC(NC(=O)c3ccccc3)[C@@H]1C2,4 +neg,val,1206,NEG-C008106,COc1cc(F)ccc1-c1cc(Nc2cc(CS(C)(=N)=O)ccn2)ncc1F,[M-H]-,245130,245132,403.10458,13,20.0,COc1c(-c2cc(Nc3nccc(CS(C)(=N)=O)c3)ncc2F)ccc(F)c1,4 +neg,val,1207,NEG-C008113,COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(-c2c[nH]c3ccccc23)n1,[M-H]-,403160,403162,530.24406,4,20.0,COc1c(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)ccc(N2CCC(N3CCN(C)CC3)CC2)c1,2 +neg,val,1208,NEG-C008114,COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1,[M-H]-,404073,404075,582.25186,10,20.0,COc1c(Nc2ncc(Cl)c(Nc3ccccc3P(C)(C)=O)n2)ccc(N2CCC(N3CCN(C)CC3)CC2)c1,4 +neg,val,1209,NEG-C008135,COc1cc(NC(=O)CSc2cn[nH]n2)cc(OC)c1OC,[M-H]-,46140,46142,323.08195,6,20.0,COc1cc(NC(=O)CSc2cn[nH]n2)cc(OC)c1OC,7 +neg,val,1210,NEG-C008137,COc1cc(NC(=O)Cc2cccs2)cc(-n2cnnn2)c1,[M-H]-,59753,59755,314.07172,39,30.0,COc1cc(NC(=O)Cc2cccs2)cc(-n2cnnn2)c1,7 +neg,val,1211,NEG-C008141,COc1cc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCC3)cc(OC)c1OC,[M-H]-,474213,474215,398.13331,17,60.0,COc1cc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCC3)cc(OC)c1OC,7 +neg,val,1212,NEG-C008147,COc1cc(NC(=O)N2C[C@H]3C[C@@H]2CC3NS(=O)(=O)c2ccccc2)cc(OC)c1,[M-H]-,320269,320271,430.14422,12,30.0,COc1cc(NC(=O)N2C[C@H]3C[C@@H]2CC3NS(=O)(=O)c2ccccc2)cc(OC)c1,7 +neg,val,1213,NEG-C008157,COc1cc(NC(=O)[C@H]2CCCC(=O)N2)ccc1OC(C)C,[M-H]-,148553,148555,305.15068,4,20.0,COc1c(OC(C)C)ccc(NC(=O)[C@H]2CCCC(=O)N2)c1,7 +neg,val,1214,NEG-C008158,COc1cc(NC(=O)c2cc(=O)c(OCc3ccccc3)co2)cc(OC)c1OC,[M-H]-,545074,545076,410.12453,68,60.0,COc1cc(NC(=O)c2cc(=O)c(OCc3ccccc3)co2)cc(OC)c1OC,7 +neg,val,1215,NEG-C008159,COc1cc(NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)cc(OC)c1,[M-H]-,241124,241126,356.06951,6,60.0,COc1cc(OC)cc(NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)c1,4 +neg,val,1216,NEG-C008161,COc1cc(NC(=O)c2cccc3ccccc23)ccc1N1CCCCC1=O,[M-H]-,350948,350950,373.15577,8,60.0,COc1cc(NC(=O)c2cccc3ccccc23)ccc1N1CCCCC1=O,3 +neg,val,1217,NEG-C008163,COc1cc(NC(=O)c2n[nH]c3ccccc23)cc(OC)c1OC,[M-H]-,168157,168159,326.11463,11,45.0,COc1cc(NC(=O)c2n[nH]c3ccccc23)cc(OC)c1OC,7 +neg,val,1218,NEG-C008171,COc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC,[M-H]-,262996,262998,368.17281,26,20.0,COc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC,7 +neg,val,1219,NEG-C008177,COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1,[M-H]-,505738,505740,309.0663,50,20.0,COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1,21 +neg,val,1220,NEG-C008185,COc1cc(Nc2ccc(NC(=O)CC(C)C)cc2)nc(C)n1,[M-H]-,187890,187892,313.167,15,45.0,COc1cc(Nc2ccc(NC(=O)CC(C)C)cc2)nc(C)n1,4 +neg,val,1221,NEG-C008198,COc1cc(O)c(C(=O)O)c(-c2cc(O)c(O)cc2C)c1,[M-H]-,88906,88908,289.07176,81,20.0,COc1cc(-c2cc(O)c(O)cc2C)c(C(=O)O)c(O)c1,4 +neg,val,1222,NEG-C008202,COc1cc(O)c(C(=O)c2ccccc2)c(O)c1,[M-H]-,58471,58473,243.06628,20,20.0,COc1cc(O)c(C(=O)c2ccccc2)c(O)c1,7 +neg,val,1223,NEG-C008225,COc1cc(O)c2c(=O)c(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(-c3ccc(O)cc3)oc2c1OC(C)=O,[M-H]-,365928,365930,503.1195,7,30.0,COc1c(OC(C)=O)c2c(c(O)c1)c(=O)c(O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)c(-c1ccc(O)cc1)o2,7 +neg,val,1224,NEG-C008230,COc1cc(O)c2c(=O)c3c(C)cc(O)cc3oc2c1,[M-H]-,84691,84693,271.0612,7,20.0,COc1cc(O)c2c(=O)c3c(C)cc(O)cc3oc2c1,7 +neg,val,1225,NEG-C008236,COc1cc(O)c2c(=O)cc(-c3ccc(OC)c(-c4c(O)cc(O)c5c(=O)cc(-c6ccc(O)cc6)oc45)c3)oc2c1,[M-H]-,410054,410056,565.11402,31,45.0,COc1cc(O)c2c(=O)cc(-c3cc(-c4c5oc(-c6ccc(O)cc6)cc(=O)c5c(O)cc4O)c(OC)cc3)oc2c1,7 +neg,val,1226,NEG-C008242,COc1cc(O)c2c(c1)C(O)C(C)OC2=O,[M-H]-,447905,447907,223.0612,5,30.0,COc1cc2c(C(=O)OC(C)C2O)c(O)c1,4 +neg,val,1227,NEG-C008244,COc1cc(O)c2c(c1)C1=CC(O)C(O)CC1(C)OC2=O,[M-H]-,513521,513523,291.08741,4,60.0,COc1cc2c(C(=O)OC3(C)CC(O)C(O)C=C23)c(O)c1,3 +neg,val,1228,NEG-C008245,COc1cc(O)c2c(c1)C1=C[C@H](O)[C@@H](O)C[C@]1(C)OC2=O,[M-H]-,513529,513531,291.08741,92,20.0,COc1cc2c(C(=O)O[C@@]3(C)C[C@H](O)[C@@H](O)C=C23)c(O)c1,4 +neg,val,1229,NEG-C008246,COc1cc(O)c2c(c1)CCC[C@@H](O)[C@H](O)C(=O)/C=C\C[C@H](C)OC2=O,[M-H]-,266386,266388,363.14493,41,60.0,COc1cc2c(C(=O)O[C@@H](C)C/C=C\C(=O)[C@@H](O)[C@H](O)CCC2)c(O)c1,4 +neg,val,1230,NEG-C008247,COc1cc(O)c2c(c1)OC(c1ccc(OC)c(O)c1)CC2=O,[M-H]-,467275,467277,315.08741,4,20.0,COc1cc(O)c2c(c1)OC(c1ccc(OC)c(O)c1)CC2=O,0 +neg,val,1231,NEG-C008251,COc1cc(O)c2c(c1)O[C@H](c1ccc(O)cc1)CC2=O,[M-H]-,122035,122037,285.07685,4,20.0,COc1cc(O)c2C(=O)C[C@@H](c3ccc(O)cc3)Oc2c1,4 +neg,val,1232,NEG-C008275,COc1cc(O)ccc1/C=C/C(=O)c1ccc(O)cc1,[M-H]-,121877,121879,269.08193,11,60.0,COc1c(/C=C/C(=O)c2ccc(O)cc2)ccc(O)c1,7 +neg,val,1233,NEG-C008284,COc1cc(OC)c(NC(=O)C2CCCN(C(=O)c3cc(C)cc(C)c3)C2)cc1Cl,[M-H]-,356617,356619,429.15866,8,60.0,COc1cc(OC)c(NC(=O)C2CCCN(C(=O)c3cc(C)cc(C)c3)C2)cc1Cl,4 +neg,val,1234,NEG-C008288,COc1cc(OC)c(OC)cc1/C=N/NC(=O)c1ccc(=O)n(C)c1,[M-H]-,176548,176550,344.1252,54,60.0,COc1cc(OC)c(OC)cc1/C=N/NC(=O)c1ccc(=O)n(C)c1,7 +neg,val,1235,NEG-C008291,COc1cc(OC)c2c(=O)cc(-c3ccc(O)c(O)c3)oc2c1,[M-H]-,160591,160593,313.07176,58,45.0,COc1cc(OC)c2c(=O)cc(-c3ccc(O)c(O)c3)oc2c1,7 +neg,val,1236,NEG-C008306,COc1cc(OC)cc(C(=O)NCC2CC(=O)N(c3ccc(F)cc3)C2)c1,[M-H]-,482631,482633,371.14126,19,45.0,COc1cc(OC)cc(C(=O)NCC2CC(=O)N(c3ccc(F)cc3)C2)c1,7 +neg,val,1237,NEG-C008309,COc1cc(OC)cc(C(=O)NCCOc2ccc(-c3cccs3)nn2)c1,[M-H]-,249620,249622,384.10235,3,15.0,COc1cc(OC)cc(C(=O)NCCOc2nnc(-c3cccs3)cc2)c1,2 +neg,val,1238,NEG-C008314,COc1cc(OC)cc(C(=O)Nc2ccc(-c3ccc(N4CCN(C)CC4)nn3)cc2)c1,[M-H]-,368323,368325,432.20411,8,20.0,COc1cc(OC)cc(C(=O)Nc2ccc(-c3ccc(N4CCN(C)CC4)nn3)cc2)c1,3 +neg,val,1239,NEG-C008318,COc1cc(OC)cc(C(=O)Nc2ccc3c(c2)COC3=O)c1,[M-H]-,466305,466307,312.08775,22,60.0,COc1cc(OC)cc(C(=O)Nc2ccc3c(c2)COC3=O)c1,7 +neg,val,1240,NEG-C008325,COc1cc(OC)cc(C(C)C(=O)c2ccc(O)cc2O)c1,[M-H]-,173609,173611,301.10815,60,45.0,COc1cc(C(C)C(=O)c2c(O)cc(O)cc2)cc(OC)c1,7 +neg,val,1241,NEG-C008331,COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(O)c(C(C)=O)c(C)cc2c1,[M-H]-,294287,294289,407.13476,9,20.0,COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(O)c(C(C)=O)c(C)cc2c1,7 +neg,val,1242,NEG-C008334,COc1cc(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1,[M-H]-,552380,552382,577.15628,7,20.0,COc1cc(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1,3 +neg,val,1243,NEG-C008337,COc1cc(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c2c(O)c3c(=O)cc(C)oc3cc2c1,[M-H]-,394882,394884,595.16684,8,30.0,COc1cc(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c2c(O)c3c(=O)cc(C)oc3cc2c1,7 +neg,val,1244,NEG-C008341,COc1cc(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c2c(O)c3c(=O)cc(C)oc3cc2c1,[M-H]-,419042,419044,919.27249,21,20.0,COc1cc(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c2c(O)c3c(=O)cc(C)oc3cc2c1,3 +neg,val,1245,NEG-C008349,COc1cc(S(=O)(=O)Nc2nccs2)c(OC)cc1Cl,[M-H]-,447746,447748,332.9776,21,20.0,COc1cc(S(=O)(=O)Nc2nccs2)c(OC)cc1Cl,7 +neg,val,1246,NEG-C008373,COc1cc([N+](=O)[O-])ccc1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCC(=O)N1,[M-H]-,360314,360316,531.23212,18,20.0,COc1c(NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCC(=O)N2)ccc([N+](=O)[O-])c1,4 +neg,val,1247,NEG-C008377,COc1cc2[nH]cc(C(=O)c3ccccc3)c(=O)c2cc1OC,[M-H]-,527632,527634,308.09283,8,45.0,COc1cc2[nH]cc(C(=O)c3ccccc3)c(=O)c2cc1OC,7 +neg,val,1248,NEG-C008387,COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1O,[M-H]-,81923,81925,361.99459,6,20.0,COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1O,7 +neg,val,1249,NEG-C008391,COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)ncnc2cc1OCCCN1CCOCC1,[M-H]-,402680,402682,512.23033,43,20.0,COc1c(OCCCN2CCOCC2)cc2ncnc(Nc3ccc(NC(=O)c4ccccc4)cc3)c2c1,7 +neg,val,1250,NEG-C008410,COc1cc2c(cc1NC(=O)NCc1cnn(C)n1)NC(=O)CC2,[M-H]-,101369,101371,329.13676,8,60.0,COc1c(NC(=O)NCc2nn(C)nc2)cc2NC(=O)CCc2c1,7 +neg,val,1251,NEG-C008415,COc1cc2c(cc1O)CC(O)(CO)C(CO)C2c1ccc(OC2OC(CO)C(O)C(O)C2O)c(OC)c1,[M-H]-,551647,551649,537.19775,53,20.0,COc1c(O)cc2CC(O)(CO)C(CO)C(c3cc(OC)c(OC4OC(CO)C(O)C(O)C4O)cc3)c2c1,4 +neg,val,1252,NEG-C008420,COc1cc2c(cc1OC)C(CC(=O)O)N(Cc1cn(C)nc1C)CC2,[M-H]-,267248,267250,358.17723,11,30.0,COc1c(OC)cc2c(c1)CCN(Cc1cn(C)nc1C)C2CC(=O)O,4 +neg,val,1253,NEG-C008424,COc1cc2c(cc1OC)C(c1ccc(F)cc1)N(C(=O)NC(C)C(=O)NCc1ccccn1)CC2,[M-H]-,392609,392611,491.21001,11,20.0,COc1c(OC)cc2c(c1)CCN(C(=O)NC(C)C(=O)NCc1ccccn1)C2c1ccc(F)cc1,4 +neg,val,1254,NEG-C008432,COc1cc2c(cc1OC)CN(C(=O)N[C@@H](CC(C)C)C(=O)O)CC2,[M-H]-,235041,235043,349.1769,14,20.0,COc1c(OC)cc2CN(C(=O)N[C@@H](CC(C)C)C(=O)O)CCc2c1,7 +neg,val,1255,NEG-C008434,COc1cc2c(cc1OC)CN(C(=O)c1c(Sc3c(Cl)cccc3Cl)cc(C(F)(F)F)[nH]c1=O)C2,[M-H]-,347776,347778,543.01654,7,60.0,COc1c(OC)cc2CN(C(=O)c3c(Sc4c(Cl)cccc4Cl)cc(C(F)(F)F)[nH]c3=O)Cc2c1,7 +neg,val,1256,NEG-C008439,COc1cc2c(cc1OC)[C@@H](Cc1ccc(O)c(Oc3cc4c(cc3OC)CCN(C)[C@@H]4Cc3ccc(O)cc3)c1)N(C)CC2,[M-H]-,555651,555653,609.29701,4,60.0,COc1cc2c(cc1OC)[C@@H](Cc1ccc(O)c(Oc3cc4c(cc3OC)CCN(C)[C@@H]4Cc3ccc(O)cc3)c1)N(C)CC2,11 +neg,val,1257,NEG-C008456,COc1cc2nc(N3CCN(C(=O)OCc4ccccc4)[C@H](C(=O)NC(C)(C)C)C3)nc(N)c2cc1OC,[M-H]-,395398,395400,521.25179,9,60.0,COc1c(OC)cc2c(N)nc(N3CCN(C(=O)OCc4ccccc4)[C@H](C(=O)NC(C)(C)C)C3)nc2c1,7 +neg,val,1258,NEG-C008458,COc1cc2nc(NC(=O)CN3C(=O)NC(C)(c4ccc(F)cc4)C3=O)[nH]c2cc1OC,[M-H]-,308327,308329,440.13757,20,30.0,COc1c(OC)cc2[nH]c(NC(=O)CN3C(=O)NC(C)(c4ccc(F)cc4)C3=O)nc2c1,7 +neg,val,1259,NEG-C008466,COc1cc2nccc(Oc3ccc(NC(=O)Nc4ccc(F)cc4F)c(F)c3)c2cc1OC,[M-H]-,548441,548443,468.11766,5,15.0,COc1cc2nccc(Oc3cc(F)c(NC(=O)Nc4c(F)cc(F)cc4)cc3)c2cc1OC,7 +neg,val,1260,NEG-C008468,COc1cc2ncn(CC(=O)N[C@H](C(=O)NCCc3ccc(O)cc3)C(C)C)c(=O)c2cc1OC,[M-H]-,380140,380142,481.20926,14,30.0,COc1c(OC)cc2c(=O)n(CC(=O)N[C@H](C(=O)NCCc3ccc(O)cc3)C(C)C)cnc2c1,4 +neg,val,1261,NEG-C008469,COc1cc2ncn(CC(=O)N[C@H](C(=O)NCCc3ccccc3)C(C)C)c(=O)c2cc1OC,[M-H]-,380090,380092,465.21434,8,20.0,COc1c(OC)cc2c(=O)n(CC(=O)N[C@H](C(=O)NCCc3ccccc3)C(C)C)cnc2c1,4 +neg,val,1262,NEG-C008471,COc1cc2ncnc(Nc3ccc(Cl)cc3F)c2cc1OC,[M-H]-,515608,515610,332.06076,14,30.0,COc1c(OC)cc2c(Nc3c(F)cc(Cl)cc3)ncnc2c1,4 +neg,val,1263,NEG-C008479,COc1cc2ncnc(Nc3ccc(Oc4ccccc4)cc3C)c2cc1OC,[M-H]-,349927,349929,386.15102,97,20.0,COc1c(OC)cc2c(Nc3c(C)cc(Oc4ccccc4)cc3)ncnc2c1,4 +neg,val,1264,NEG-C008499,COc1cc2oc3cc(O)c(OC)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C,[M-H]-,550542,550544,423.18131,28,20.0,COc1c(CC=C(C)C)c(O)c2c(=O)c3c(cc(O)c(OC)c3CC=C(C)C)oc2c1,4 +neg,val,1265,NEG-C008507,COc1ccc(-c2c(-c3ccc(O)cc3O)n[nH]c2C)cc1,[M-H]-,164739,164741,295.10882,5,20.0,COc1ccc(-c2c(C)[nH]nc2-c2c(O)cc(O)cc2)cc1,7 +neg,val,1266,NEG-C008520,COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1,[M-H]-,351675,351677,489.10385,51,20.0,COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1,4 +neg,val,1267,NEG-C008530,COc1ccc(-c2cc(=O)c3c(O)cc(OC4OC(C(=O)O)C(O)C(O)C4O)cc3o2)cc1O,[M-H]-,544879,544881,475.0882,20,20.0,COc1c(O)cc(-c2cc(=O)c3c(O)cc(OC4OC(C(=O)O)C(O)C(O)C4O)cc3o2)cc1,4 +neg,val,1268,NEG-C008532,COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](COC(C)=O)[C@@H](O)[C@@H](O)[C@H]4O)c(O)c3o2)cc1,[M-H]-,406391,406393,665.17232,26,60.0,COc1ccc(-c2cc(=O)c3c(o2)c(O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@@H](O)[C@H]2O)cc3O)cc1,7 +neg,val,1269,NEG-C008534,COc1ccc(-c2cc(=O)c3ccc(O)cc3o2)cc1,[M-H]-,117902,117904,267.06628,35,60.0,COc1ccc(-c2cc(=O)c3ccc(O)cc3o2)cc1,7 +neg,val,1270,NEG-C008546,COc1ccc(-c2cc3nc4c(c(=O)n3[nH]2)CCN(C(=O)NCC2CCCO2)C4)cc1,[M-H]-,340152,340154,422.18338,16,20.0,COc1ccc(-c2cc3nc4c(c(=O)n3[nH]2)CCN(C(=O)NCC2CCCO2)C4)cc1,7 +neg,val,1271,NEG-C008561,COc1ccc(-c2ccc(=O)n(CCNS(=O)(=O)c3cc(C)c(OC)c(C)c3C)n2)cc1,[M-H]-,356987,356989,456.15987,4,20.0,COc1ccc(-c2ccc(=O)n(CCNS(=O)(=O)c3cc(C)c(OC)c(C)c3C)n2)cc1,4 +neg,val,1272,NEG-C008599,COc1ccc(-c2nc(CC(=O)N[C@@H](CC(C)C)C(=O)O)cs2)cc1OC,[M-H]-,264524,264526,391.13332,4,60.0,COc1c(OC)cc(-c2nc(CC(=O)N[C@@H](CC(C)C)C(=O)O)cs2)cc1,7 +neg,val,1273,NEG-C008602,COc1ccc(-c2nc(CCNC(=O)c3cccc(S(C)(=O)=O)c3)co2)cc1,[M-H]-,282693,282695,399.10202,5,20.0,COc1ccc(-c2nc(CCNC(=O)c3cc(S(C)(=O)=O)ccc3)co2)cc1,2 +neg,val,1274,NEG-C008609,COc1ccc(-c2nc3ccc(C4=NNC(=O)CC4C)cc3[nH]2)cc1,[M-H]-,246974,246976,333.1357,61,20.0,COc1ccc(-c2nc3c(cc(C4=NNC(=O)CC4C)cc3)[nH]2)cc1,12 +neg,val,1275,NEG-C008610,COc1ccc(-c2nc3ccc(NC(C)=O)cc3o2)cc1OC,[M-H]-,466787,466789,311.10373,12,20.0,COc1ccc(-c2nc3ccc(NC(C)=O)cc3o2)cc1OC,7 +neg,val,1276,NEG-C008612,COc1ccc(-c2ncc(C(=O)O)s2)cc1,[M-H]-,21345,21347,234.02304,8,15.0,COc1ccc(-c2ncc(C(=O)O)s2)cc1,4 +neg,val,1277,NEG-C008629,COc1ccc(-c2oc3c(CCC(C)(C)O)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c(=O)c2O)cc1,[M-H]-,394682,394684,547.1821,6,60.0,COc1ccc(-c2oc3c(CCC(C)(C)O)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c(=O)c2O)cc1,2 +neg,val,1278,NEG-C008641,COc1ccc(-n2nc(C(=O)O)cc2C)cc1,[M-H]-,24301,24303,231.07752,11,20.0,COc1ccc(-n2nc(C(=O)O)cc2C)cc1,4 +neg,val,1279,NEG-C008642,COc1ccc(-n2nc(N3CCCC(C(=O)NCc4cccc(OC)c4)C3)ccc2=O)cc1,[M-H]-,379002,379004,447.20378,8,45.0,COc1ccc(-n2nc(N3CCCC(C(=O)NCc4cccc(OC)c4)C3)ccc2=O)cc1,3 +neg,val,1280,NEG-C008645,COc1ccc(-n2nnnc2-c2cn[nH]c2C(F)(F)F)cc1,[M-H]-,35168,35170,309.07172,13,30.0,COc1ccc(-n2nnnc2-c2cn[nH]c2C(F)(F)F)cc1,7 +neg,val,1281,NEG-C008651,COc1ccc(/C=C/C(=O)OCC(O)COC(=O)/C=C/c2ccc(O)cc2)cc1,[M-H]-,489998,490000,397.12928,71,20.0,COc1ccc(/C=C/C(=O)OCC(O)COC(=O)/C=C/c2ccc(O)cc2)cc1,4 +neg,val,1282,NEG-C008653,COc1ccc(/C=C/C(=O)O[C@@H]2[C@@H](O)[C@@H](O)[C@H](O[C@@H]3C=C(CO)[C@H]4[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)OC=C[C@H]43)O[C@H]2C)cc1O,[M-H]-,409431,409433,667.22436,13,20.0,COc1c(O)cc(/C=C/C(=O)O[C@@H]2[C@@H](O)[C@@H](O)[C@H](O[C@@H]3C=C(CO)[C@H]4[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)OC=C[C@H]43)O[C@H]2C)cc1,4 +neg,val,1283,NEG-C008654,COc1ccc(/C=C/C(=O)O[C@@H]2[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](O[C@H]3[C@@H]4C=CO[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4[C@@]4(CO)O[C@@H]34)O[C@H]2C)cc1O,[M-H]-,555282,555284,767.2404,81,20.0,COc1c(O)cc(/C=C/C(=O)O[C@@H]2[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](O[C@H]3[C@@H]4C=CO[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4[C@@]4(CO)O[C@@H]34)O[C@H]2C)cc1,7 +neg,val,1284,NEG-C008655,COc1ccc(/C=C/C(=O)O[C@@H]2[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O[C@@H]4OC[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@@H](O)[C@H]3O)[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(C(=O)O)[C@@H]6CC[C@@]5(C)[C@]3(CO)CC4)O[C@@H]2C)cc1,[M-H]-,431139,431141,1571.69114,3,20.0,COc1ccc(/C=C/C(=O)O[C@@H]2[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O[C@@H]4OC[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@@H](O)[C@H]3O)[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(C(=O)O)[C@@H]6CC[C@@]5(C)[C@]3(CO)CC4)O[C@@H]2C)cc1,2 +neg,val,1285,NEG-C008657,COc1ccc(/C=C/C(=O)O[C@H]2[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)cc1O,[M-H]-,380407,380409,537.16136,39,20.0,COc1c(O)cc(/C=C/C(=O)O[C@H]2[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)cc1,4 +neg,val,1286,NEG-C008670,COc1ccc(/C=N/NC(=O)c2cc(-c3ccccc3)n[nH]2)cc1,[M-H]-,204617,204619,319.12005,36,20.0,COc1ccc(/C=N/NC(=O)c2cc(-c3ccccc3)n[nH]2)cc1,7 +neg,val,1287,NEG-C008693,COc1ccc(C(=O)N(C2CCCC2)C2(C(=O)NCc3ccccc3)CCN(C(C)=O)CC2)cc1,[M-H]-,400075,400077,476.25548,39,20.0,COc1ccc(C(=O)N(C2CCCC2)C2(C(=O)NCc3ccccc3)CCN(C(C)=O)CC2)cc1,4 +neg,val,1288,NEG-C008698,COc1ccc(C(=O)N2CCc3cc(S(=O)(=O)NC4CCCC4)ccc32)c(OC)c1,[M-H]-,340997,340999,429.14897,8,60.0,COc1ccc(C(=O)N2CCc3cc(S(=O)(=O)NC4CCCC4)ccc32)c(OC)c1,4 +neg,val,1289,NEG-C008708,COc1ccc(C(=O)NC2CCC(C(=O)O)CC2)cc1-n1cnnn1,[M-H]-,140327,140329,344.13643,20,20.0,COc1c(-n2cnnn2)cc(C(=O)NC2CCC(C(=O)O)CC2)cc1,7 +neg,val,1290,NEG-C008710,COc1ccc(C(=O)NCC(=O)NC(CCSC)C(=O)O)cc1,[M-H]-,106232,106234,339.10202,19,30.0,COc1ccc(C(=O)NCC(=O)NC(CCSC)C(=O)O)cc1,4 +neg,val,1291,NEG-C008712,COc1ccc(C(=O)NCC(=O)Nc2ccc(-n3cnc4ccccc43)cc2)cc1OC,[M-H]-,363999,364001,429.15683,21,60.0,COc1c(OC)cc(C(=O)NCC(=O)Nc2ccc(-n3cnc4ccccc43)cc2)cc1,7 +neg,val,1292,NEG-C008724,COc1ccc(C(=O)NCCn2ccnc2-c2cccnc2)cc1,[M-H]-,473073,473075,321.1357,5,20.0,COc1ccc(C(=O)NCCn2ccnc2-c2cccnc2)cc1,6 +neg,val,1293,NEG-C008730,COc1ccc(C(=O)NNC(=O)CSc2nnc(C3CCCCC3)n2C)cc1,[M-H]-,267759,267761,402.16053,8,30.0,COc1ccc(C(=O)NNC(=O)CSc2nnc(C3CCCCC3)n2C)cc1,7 +neg,val,1294,NEG-C008737,COc1ccc(C(=O)Nc2nccnc2C(=O)NCc2ccc(Br)cc2)cc1,[M-H]-,276034,276036,439.04113,6,45.0,COc1ccc(C(=O)Nc2nccnc2C(=O)NCc2ccc(Br)cc2)cc1,3 +neg,val,1295,NEG-C008739,COc1ccc(C(=O)Nc2sc3c(c2C(N)=O)CCCC3)cc1OC,[M-H]-,217965,217967,359.1071,14,60.0,COc1c(OC)cc(C(=O)Nc2c(C(N)=O)c3c(CCCC3)s2)cc1,4 +neg,val,1296,NEG-C008745,COc1ccc(C(=O)O)c(S(=O)(=O)NCC2CC(N(C)C)C2)c1,[M-H]-,514702,514704,341.11767,27,30.0,COc1cc(S(=O)(=O)NCC2CC(N(C)C)C2)c(C(=O)O)cc1,7 +neg,val,1297,NEG-C008747,COc1ccc(C(=O)O)cc1NS(=O)(=O)c1ccc(Cl)s1,[M-H]-,21695,21697,345.96162,13,20.0,COc1c(NS(=O)(=O)c2ccc(Cl)s2)cc(C(=O)O)cc1,7 +neg,val,1298,NEG-C008774,COc1ccc(C(CNC(=O)COc2cccc(C)c2)c2c[nH]c3ccccc23)cc1,[M-H]-,385079,385081,413.18707,5,20.0,COc1ccc(C(CNC(=O)COc2cccc(C)c2)c2c[nH]c3ccccc23)cc1,4 +neg,val,1299,NEG-C008784,COc1ccc(C(CNC(=O)c2cccs2)c2c[nH]c3ccccc23)cc1,[M-H]-,331574,331576,375.11727,21,20.0,COc1ccc(C(CNC(=O)c2cccs2)c2c[nH]c3ccccc23)cc1,4 +neg,val,1300,NEG-C008831,COc1ccc(C2C(C(=O)NCc3nnnn3-c3ccccc3)CCC(=O)N2C)cc1,[M-H]-,338525,338527,419.18371,7,60.0,COc1ccc(C2C(C(=O)NCc3nnnn3-c3ccccc3)CCC(=O)N2C)cc1,7 +neg,val,1301,NEG-C008841,COc1ccc(C2C3=C(CCCC3=O)Nc3c(C(=O)Nc4ccc(F)cc4)cnn32)cc1,[M-H]-,362942,362944,431.15249,18,60.0,COc1ccc(C2C3=C(CCCC3=O)Nc3c(C(=O)Nc4ccc(F)cc4)cnn32)cc1,4 +neg,val,1302,NEG-C008847,COc1ccc(C2CC(c3c(O)cc(C)oc3=O)=Nc3c(C(=O)Nc4ccccc4)cnn32)cc1,[M-H]-,495549,495551,469.15174,57,60.0,COc1ccc(C2CC(c3c(O)cc(C)oc3=O)=Nc3c(C(=O)Nc4ccccc4)cnn32)cc1,7 +neg,val,1303,NEG-C008848,COc1ccc(C2CC(c3cccc(NS(C)(=O)=O)c3)=NN2C(=O)C2CCCCC2)cc1,[M-H]-,369398,369400,454.1806,106,60.0,COc1ccc(C2CC(c3cc(NS(C)(=O)=O)ccc3)=NN2C(=O)C2CCCCC2)cc1,5 +neg,val,1304,NEG-C008854,COc1ccc(C2COc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3C2)c(O)c1OC,[M-H]-,358117,358119,463.16097,149,20.0,COc1ccc(C2COc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3C2)c(O)c1OC,12 +neg,val,1305,NEG-C008857,COc1ccc(C2Nc3ccccc3NC3=C2C(=O)NC3)cc1,[M-H]-,206890,206892,306.1248,7,20.0,COc1ccc(C2Nc3ccccc3NC3=C2C(=O)NC3)cc1,7 +neg,val,1306,NEG-C008864,COc1ccc(CC(=O)N/N=C/c2c(C)nn(-c3ccccc3)c2Cl)cc1OC,[M-H]-,310292,310294,411.12294,5,20.0,COc1c(OC)cc(CC(=O)N/N=C/c2c(Cl)n(-c3ccccc3)nc2C)cc1,4 +neg,val,1307,NEG-C008866,COc1ccc(CC(=O)NC(/N=C(\NC#N)Nc2cccc3ncccc23)C(C)(C)C)cc1OC,[M-H]-,387337,387339,473.23066,12,15.0,COc1c(OC)cc(CC(=O)NC(/N=C(\NC#N)Nc2c3cccnc3ccc2)C(C)(C)C)cc1,4 +neg,val,1308,NEG-C008876,COc1ccc(CC(=O)Nc2cc(N3CCCS3(=O)=O)ccc2C)cc1OC,[M-H]-,292762,292764,403.13332,10,20.0,COc1ccc(CC(=O)Nc2cc(N3CCCS3(=O)=O)ccc2C)cc1OC,3 +neg,val,1309,NEG-C008880,COc1ccc(CC(=O)Nc2cccc(C(=O)NCc3ccco3)c2)cc1,[M-H]-,308750,308752,363.13503,8,20.0,COc1ccc(CC(=O)Nc2cccc(C(=O)NCc3ccco3)c2)cc1,7 +neg,val,1310,NEG-C008881,COc1ccc(CC(=O)Nc2cccc3ccccc23)cc1OC,[M-H]-,280852,280854,320.12922,26,20.0,COc1ccc(CC(=O)Nc2cccc3ccccc23)cc1OC,4 +neg,val,1311,NEG-C008917,COc1ccc(CCNC(=O)[C@H](Cc2ccccc2)n2cnnn2)cc1,[M-H]-,257228,257230,350.16225,5,15.0,COc1ccc(CCNC(=O)[C@H](Cc2ccccc2)n2cnnn2)cc1,1 +neg,val,1312,NEG-C008919,COc1ccc(CCNC(=O)[C@H](NC(=O)c2cc3ccccc3[nH]2)C(C)C)cc1,[M-H]-,547538,547540,392.19797,31,60.0,COc1ccc(CCNC(=O)[C@H](NC(=O)c2cc3ccccc3[nH]2)C(C)C)cc1,4 +neg,val,1313,NEG-C008923,COc1ccc(CCNc2cnc3ccccc3n2)cc1OC,[M-H]-,473800,473802,308.14045,4,20.0,COc1ccc(CCNc2cnc3ccccc3n2)cc1OC,1 +neg,val,1314,NEG-C008925,COc1ccc(CCNc2ncc3c(=O)n(-c4cccc(F)c4)c(=O)[nH]c3n2)cc1OC,[M-H]-,331286,331288,436.14266,5,20.0,COc1c(OC)cc(CCNc2ncc3c(=O)n(-c4cc(F)ccc4)c(=O)[nH]c3n2)cc1,7 +neg,val,1315,NEG-C008926,COc1ccc(CCNc2ncnc3sccc23)cc1OC,[M-H]-,517396,517398,314.09687,15,20.0,COc1ccc(CCNc2ncnc3sccc23)cc1OC,4 +neg,val,1316,NEG-C008930,COc1ccc(CCS(=O)(=O)NCC2(O)CCOCC2)cc1,[M-H]-,113369,113371,328.12242,29,60.0,COc1ccc(CCS(=O)(=O)NCC2(O)CCOCC2)cc1,7 +neg,val,1317,NEG-C008932,COc1ccc(CCS(=O)(=O)NCCc2ccc(-c3ccnn3C)cc2)cc1,[M-H]-,320009,320011,398.15439,12,20.0,COc1ccc(CCS(=O)(=O)NCCc2ccc(-c3ccnn3C)cc2)cc1,7 +neg,val,1318,NEG-C008944,COc1ccc(CN(c2nccs2)S(=O)(=O)c2ccc3[nH]c(=O)oc3c2)c(OC)c1,[M-H]-,243833,243835,446.0486,21,30.0,COc1ccc(CN(c2nccs2)S(=O)(=O)c2ccc3[nH]c(=O)oc3c2)c(OC)c1,7 +neg,val,1319,NEG-C008945,COc1ccc(CN(c2ncns2)S(=O)(=O)c2ccc(F)c(C#N)c2)c(OC)c1,[M-H]-,201920,201922,433.0446,8,20.0,COc1ccc(CN(c2ncns2)S(=O)(=O)c2ccc(F)c(C#N)c2)c(OC)c1,7 +neg,val,1320,NEG-C008947,COc1ccc(CN2CCCC(c3nc4ccccc4[nH]3)C2)cc1,[M-H]-,289278,289280,320.17684,12,60.0,COc1ccc(CN2CCCC(c3nc4ccccc4[nH]3)C2)cc1,3 +neg,val,1321,NEG-C008950,COc1ccc(CNC(=O)CSc2nnc(COc3ccccc3C)n2C)cc1,[M-H]-,318503,318505,411.14964,3,20.0,COc1ccc(CNC(=O)CSc2nnc(COc3ccccc3C)n2C)cc1,1 +neg,val,1322,NEG-C008951,COc1ccc(CNC(=O)Cn2nc(C(F)(F)F)cc2C)cc1,[M-H]-,92547,92549,326.11219,15,60.0,COc1ccc(CNC(=O)Cn2nc(C(F)(F)F)cc2C)cc1,7 +neg,val,1323,NEG-C008969,COc1ccc(C[C@H](N)C(=O)N[C@H]2[C@@H](O)[C@H](n3cnc4c(N(C)C)ncnc43)O[C@@H]2CO)cc1,[M-H]-,344825,344827,470.21574,3,20.0,COc1ccc(C[C@H](N)C(=O)N[C@H]2[C@@H](O)[C@H](n3cnc4c(N(C)C)ncnc43)O[C@@H]2CO)cc1,6 +neg,val,1324,NEG-C008977,COc1ccc(Cc2nnc(NC(=O)C3CCCO3)s2)cc1,[M-H]-,96741,96743,318.09179,6,60.0,COc1ccc(Cc2nnc(NC(=O)C3CCCO3)s2)cc1,4 +neg,val,1325,NEG-C008978,COc1ccc(Cl)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(NC(=O)C(C)(C)N)c2)c1,[M-H]-,494919,494921,539.12738,32,45.0,COc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(NC(=O)C(C)(C)N)c2)c(Cl)cc1,7 +neg,val,1326,NEG-C008979,COc1ccc(Cl)c(S(=O)(=O)NCC(C(=O)O)C(C)C)c1,[M-H]-,48446,48448,334.05214,63,20.0,COc1cc(S(=O)(=O)NCC(C(=O)O)C(C)C)c(Cl)cc1,7 +neg,val,1327,NEG-C008980,COc1ccc(Cl)c2sc(NC(=O)c3ccnn3C)nc12,[M-H]-,36583,36585,321.02185,150,20.0,COc1ccc(Cl)c2sc(NC(=O)c3ccnn3C)nc12,7 +neg,val,1328,NEG-C008995,COc1ccc(Cl)cc1NC(=O)CC1SC(=NC(C)C)N(C(C)C)C1=O,[M-H]-,230157,230159,396.11541,7,20.0,COc1c(NC(=O)CC2SC(=NC(C)C)N(C(C)C)C2=O)cc(Cl)cc1,1 +neg,val,1329,NEG-C009000,COc1ccc(Cl)cc1NC(=O)N1CCCC(c2nnc(Cc3ccc(F)cc3)o2)C1,[M-H]-,333315,333317,443.12917,8,20.0,COc1ccc(Cl)cc1NC(=O)N1CCCC(c2nnc(Cc3ccc(F)cc3)o2)C1,7 +neg,val,1330,NEG-C009006,COc1ccc(Cl)cc1NS(=O)(=O)N1CCOCC1,[M-H]-,16188,16190,305.03683,18,60.0,COc1ccc(Cl)cc1NS(=O)(=O)N1CCOCC1,4 +neg,val,1331,NEG-C009008,COc1ccc(Cl)cc1NS(=O)(=O)c1cc(-c2c(C)noc2NC(C)=O)ccc1OC,[M-H]-,281475,281477,464.06886,15,20.0,COc1ccc(Cl)cc1NS(=O)(=O)c1cc(-c2c(C)noc2NC(C)=O)ccc1OC,7 +neg,val,1332,NEG-C009015,COc1ccc(Cn2c(=O)n(C)c(=O)c3c(Nc4ccccc4)[nH]nc32)cc1,[M-H]-,280637,280639,376.14151,16,20.0,COc1ccc(Cn2c(=O)n(C)c(=O)c3c(Nc4ccccc4)[nH]nc32)cc1,7 +neg,val,1333,NEG-C009020,COc1ccc(F)c2[nH]c(C(=O)NC3CCN(C(=O)c4cc(Cl)c[nH]4)CC3)cc12,[M-H]-,281302,281304,417.11352,89,20.0,COc1c2cc(C(=O)NC3CCN(C(=O)c4cc(Cl)c[nH]4)CC3)[nH]c2c(F)cc1,7 +neg,val,1334,NEG-C009027,COc1ccc(F)cc1S(=O)(=O)NCC1(O)CCCC1,[M-H]-,48670,48672,302.08678,10,20.0,COc1ccc(F)cc1S(=O)(=O)NCC1(O)CCCC1,7 +neg,val,1335,NEG-C009054,COc1ccc(NC(=O)C(CCSC)NC(=O)c2ccc(C)cc2)cc1,[M-H]-,292538,292540,371.14349,31,30.0,COc1ccc(NC(=O)C(CCSC)NC(=O)c2ccc(C)cc2)cc1,7 +neg,val,1336,NEG-C009059,COc1ccc(NC(=O)C(c2ccccc2)n2cccc2)cn1,[M-H]-,206920,206922,306.1248,7,60.0,COc1ccc(NC(=O)C(c2ccccc2)n2cccc2)cn1,7 +neg,val,1337,NEG-C009072,COc1ccc(NC(=O)CCNc2cnc3cnccn23)c(C)c1,[M-H]-,177379,177381,324.1466,15,20.0,COc1ccc(NC(=O)CCNc2cnc3cnccn23)c(C)c1,7 +neg,val,1338,NEG-C009073,COc1ccc(NC(=O)CCc2c[nH]c3ccccc23)cc1-n1cnnn1,[M-H]-,247555,247557,361.14185,8,60.0,COc1c(-n2cnnn2)cc(NC(=O)CCc2c[nH]c3ccccc23)cc1,4 +neg,val,1339,NEG-C009094,COc1ccc(NC(=O)N2CCCC2c2nc(-c3ccc(F)cc3F)no2)cc1F,[M-H]-,276436,276438,417.118,18,60.0,COc1ccc(NC(=O)N2CCCC2c2nc(-c3ccc(F)cc3F)no2)cc1F,7 +neg,val,1340,NEG-C009096,COc1ccc(NC(=O)N2CCN(c3ccncc3Cl)CC2)cc1F,[M-H]-,170114,170116,363.10296,5,20.0,COc1c(F)cc(NC(=O)N2CCN(c3c(Cl)cncc3)CC2)cc1,7 +neg,val,1341,NEG-C009100,COc1ccc(NC(=O)NCC#CCN2CCCCC2)cc1,[M-H]-,470340,470342,300.17175,7,20.0,COc1ccc(NC(=O)NCC#CCN2CCCCC2)cc1,3 +neg,val,1342,NEG-C009103,COc1ccc(NC(=O)NCC2(O)CCOCC2)c(OC)c1,[M-H]-,110781,110783,309.1456,8,20.0,COc1ccc(NC(=O)NCC2(O)CCOCC2)c(OC)c1,4 +neg,val,1343,NEG-C009105,COc1ccc(NC(=O)NCC2CCCO2)c(C)n1,[M-H]-,50115,50117,264.13537,6,20.0,COc1nc(C)c(NC(=O)NCC2CCCO2)cc1,2 +neg,val,1344,NEG-C009109,COc1ccc(NC(=O)Nc2ccc(F)cc2F)cc1-c1c(Br)cnn1C,[M-H]-,527299,527301,435.02737,5,15.0,COc1c(-c2c(Br)cnn2C)cc(NC(=O)Nc2c(F)cc(F)cc2)cc1,7 +neg,val,1345,NEG-C009111,COc1ccc(NC(=O)Nc2ccc3c(c2)CCN3C(C)=O)cc1,[M-H]-,213731,213733,324.13537,7,60.0,COc1ccc(NC(=O)Nc2ccc3c(c2)CCN3C(C)=O)cc1,4 +neg,val,1346,NEG-C009128,COc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3)c2)cc1,[M-H]-,306376,306378,429.06813,4,20.0,COc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3)c2)cc1,7 +neg,val,1347,NEG-C009129,COc1ccc(NC(=O)c2ccc(NC3=C(C)C(=O)CC3)c(Cl)c2)cc1,[M-H]-,279171,279173,369.10114,17,20.0,COc1ccc(NC(=O)c2cc(Cl)c(NC3=C(C)C(=O)CC3)cc2)cc1,4 +neg,val,1348,NEG-C009130,COc1ccc(NC(=O)c2ccc3nccn3n2)cc1Cl,[M-H]-,56288,56290,301.04978,4,20.0,COc1ccc(NC(=O)c2ccc3nccn3n2)cc1Cl,4 +neg,val,1349,NEG-C009132,COc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N1CCCCC1=O,[M-H]-,279585,279587,391.1275,37,45.0,COc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N1CCCCC1=O,7 +neg,val,1350,NEG-C009134,COc1ccc(NC(=O)c2ccco2)cc1NC(=O)CSc1ccc(Cl)cc1,[M-H]-,537389,537391,415.05248,8,60.0,COc1ccc(NC(=O)c2ccco2)cc1NC(=O)CSc1ccc(Cl)cc1,4 +neg,val,1351,NEG-C009137,COc1ccc(NC(=S)N2CCN(c3ccccc3)CC2)cc1,[M-H]-,221798,221800,326.13326,6,45.0,COc1ccc(NC(=S)N2CCN(c3ccccc3)CC2)cc1,7 +neg,val,1352,NEG-C009152,COc1ccc(NS(=O)(=O)c2cc(-c3nc(C)c(C(=O)N4CCCC4)s3)n(C)c2)c(OC)c1,[M-H]-,341272,341274,489.12719,6,20.0,COc1cc(OC)c(NS(=O)(=O)c2cn(C)c(-c3nc(C)c(C(=O)N4CCCC4)s3)c2)cc1,7 +neg,val,1353,NEG-C009161,COc1ccc(Nc2c(-c3ccccc3O)nc3cnc(Br)cn23)cc1OC,[M-H]-,276038,276040,439.04113,15,60.0,COc1ccc(Nc2c(-c3ccccc3O)nc3cnc(Br)cn23)cc1OC,7 +neg,val,1354,NEG-C009175,COc1ccc(O)c(C(=O)O)c1,[M-H]-,438594,438596,167.03498,7,60.0,COc1cc(C(=O)O)c(O)cc1,4 +neg,val,1355,NEG-C009186,COc1ccc(OC)c(C(=O)N2CCc3c(cccc3C(=O)O)C2)c1,[M-H]-,251014,251016,340.11905,21,20.0,COc1cc(C(=O)N2CCc3c(cccc3C(=O)O)C2)c(OC)cc1,7 +neg,val,1356,NEG-C009188,COc1ccc(OC)c(C2C(=C(O)c3c(C)nc4c(C)cccn34)C(=O)C(=O)N2CCCN(C)C)c1,[M-H]-,394661,394663,491.22999,4,20.0,COc1cc(C2C(=C(O)c3c(C)nc4c(C)cccn34)C(=O)C(=O)N2CCCN(C)C)c(OC)cc1,3 +neg,val,1357,NEG-C009189,COc1ccc(OC)c(C2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)c1,[M-H]-,373662,373664,475.09693,21,60.0,COc1ccc(OC)c(C2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)c1,3 +neg,val,1358,NEG-C009194,COc1ccc(OC)c(NC(=O)Cn2c(=O)n(-c3ccc(C)cc3)c3ncccc32)c1,[M-H]-,491899,491901,417.15683,7,45.0,COc1ccc(OC)c(NC(=O)Cn2c(=O)n(-c3ccc(C)cc3)c3ncccc32)c1,4 +neg,val,1359,NEG-C009197,COc1ccc(OC)c(NC(=O)c2ccc3c(c2)C(=O)N(c2ccc(Cl)cc2)C3=O)c1,[M-H]-,491485,491487,435.07532,6,45.0,COc1ccc(OC)c(NC(=O)c2ccc3c(c2)C(=O)N(c2ccc(Cl)cc2)C3=O)c1,3 +neg,val,1360,NEG-C009199,COc1ccc(OC)c(NS(=O)(=O)c2ccc(Br)s2)c1,[M-H]-,23461,23463,375.93184,14,20.0,COc1ccc(OC)c(NS(=O)(=O)c2ccc(Br)s2)c1,4 +neg,val,1361,NEG-C009203,COc1ccc(OC)c(Nc2nc(=O)c(C(C)(C)C)n[nH]2)c1,[M-H]-,106664,106666,303.14626,4,20.0,COc1cc(Nc2nc(=O)c(C(C)(C)C)n[nH]2)c(OC)cc1,7 +neg,val,1362,NEG-C009207,COc1ccc(OC)c(S(=O)(=O)NCC2CC(=O)N(c3ccccc3)C2)c1,[M-H]-,259364,259366,389.11767,103,20.0,COc1ccc(OC)c(S(=O)(=O)NCC2CC(=O)N(c3ccccc3)C2)c1,7 +neg,val,1363,NEG-C009214,COc1ccc(OC)c2[nH]c(SCc3csc(NC(C)=O)n3)nc12,[M-H]-,94329,94331,363.05911,25,60.0,COc1c2nc(SCc3csc(NC(C)=O)n3)[nH]c2c(OC)cc1,7 +neg,val,1364,NEG-C009219,COc1ccc(OCC(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)cc1,[M-H]-,282686,282688,367.12995,39,60.0,COc1ccc(OCC(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)cc1,4 +neg,val,1365,NEG-C009226,COc1ccc(OCC(=O)Nc2ccc3c(=O)c4cccc(Cl)c4oc3c2)cc1,[M-H]-,544346,544348,408.06442,14,60.0,COc1ccc(OCC(=O)Nc2ccc3c(=O)c4cccc(Cl)c4oc3c2)cc1,7 +neg,val,1366,NEG-C009227,COc1ccc(OCC(=O)Nc2nc3c(s2)CC(C)CC3)cc1,[M-H]-,180101,180103,331.11219,6,20.0,COc1ccc(OCC(=O)Nc2nc3c(CC(C)CC3)s2)cc1,2 +neg,val,1367,NEG-C009233,COc1ccc(Oc2cc(NCCC(F)(F)F)c3ncc(-c4ccc(C(=O)NC5CC5)c(C)c4)n3n2)c(F)c1F,[M-H]-,551972,551974,560.17265,4,20.0,COc1c(F)c(F)c(Oc2nn3c(-c4cc(C)c(C(=O)NC5CC5)cc4)cnc3c(NCCC(F)(F)F)c2)cc1,7 +neg,val,1368,NEG-C009239,COc1ccc(S(=O)(=O)C(CNC(=O)COc2ccccc2F)c2cccs2)cc1,[M-H]-,308404,308406,448.06942,12,30.0,COc1ccc(S(=O)(=O)C(CNC(=O)COc2ccccc2F)c2cccs2)cc1,4 +neg,val,1369,NEG-C009241,COc1ccc(S(=O)(=O)CCc2nnc(NC(=O)c3ccc(OC)c(OC)c3)s2)cc1,[M-H]-,482945,482947,462.0799,7,20.0,COc1ccc(S(=O)(=O)CCc2nnc(NC(=O)c3cc(OC)c(OC)cc3)s2)cc1,7 +neg,val,1370,NEG-C009249,COc1ccc(S(=O)(=O)N2CCCN(CC(=O)O)CC2)cc1C,[M-H]-,514731,514733,341.11767,29,30.0,COc1c(C)cc(S(=O)(=O)N2CCCN(CC(=O)O)CC2)cc1,7 +neg,val,1371,NEG-C009255,COc1ccc(S(=O)(=O)NC(C)(C)CC(=O)O)cc1C(N)=O,[M-H]-,508231,508233,329.08128,9,60.0,COc1c(C(N)=O)cc(S(=O)(=O)NC(C)(C)CC(=O)O)cc1,7 +neg,val,1372,NEG-C009273,COc1ccc(S(=O)(=O)NNC(=O)c2ccccc2C)cc1,[M-H]-,93795,93797,319.0758,11,60.0,COc1ccc(S(=O)(=O)NNC(=O)c2ccccc2C)cc1,4 +neg,val,1373,NEG-C009278,COc1ccc(S(=O)(=O)Nc2cc(-c3c(O)ccc4ccccc34)c(O)c3ccccc23)cc1,[M-H]-,496620,496622,470.10677,10,15.0,COc1ccc(S(=O)(=O)Nc2cc(-c3c(O)ccc4ccccc34)c(O)c3ccccc23)cc1,4 +neg,val,1374,NEG-C009279,COc1ccc(S(=O)(=O)Nc2cc(-c3cn4ccc(C)cc4n3)ccc2C)cc1OC,[M-H]-,352468,352470,436.13365,3,20.0,COc1ccc(S(=O)(=O)Nc2cc(-c3cn4ccc(C)cc4n3)ccc2C)cc1OC,7 +neg,val,1375,NEG-C009284,COc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1[N+](=O)[O-],[M-H]-,36380,36382,384.94993,20,20.0,COc1c([N+](=O)[O-])cc(S(=O)(=O)Nc2ccc(Br)cc2)cc1,7 +neg,val,1376,NEG-C009288,COc1ccc(S(=O)(=O)Nc2ccc(Cl)c(N3CCCS3(=O)=O)c2)cc1C,[M-H]-,174110,174112,429.03512,11,45.0,COc1ccc(S(=O)(=O)Nc2ccc(Cl)c(N3CCCS3(=O)=O)c2)cc1C,7 +neg,val,1377,NEG-C009292,COc1ccc(S(=O)(=O)Nc2ccccc2/C=C/c2ccncc2)cc1,[M-H]-,277985,277987,365.09654,13,20.0,COc1ccc(S(=O)(=O)Nc2ccccc2/C=C/c2ccncc2)cc1,4 +neg,val,1378,NEG-C009295,COc1ccc(S(=O)(=O)Nc2ccncc2)c2ccccc12,[M-H]-,121121,121123,313.06524,9,60.0,COc1ccc(S(=O)(=O)Nc2ccncc2)c2ccccc12,7 +neg,val,1379,NEG-C009296,COc1ccc(S(=O)(=O)Nc2nnc(C(C)C)s2)cc1,[M-H]-,27811,27813,312.04821,10,45.0,COc1ccc(S(=O)(=O)Nc2nnc(C(C)C)s2)cc1,7 +neg,val,1380,NEG-C009312,COc1ccc([C@@]2(O)c3c(ccc(CC=C(C)C)c3O)NC(=O)[C@@H]2OC)cc1,[M-H]-,340435,340437,382.166,21,60.0,COc1ccc([C@@]2(O)c3c(ccc(CC=C(C)C)c3O)NC(=O)[C@@H]2OC)cc1,4 +neg,val,1381,NEG-C009313,COc1ccc([C@@]23Oc4cc(OC)cc(OC)c4[C@]2(O)[C@H](O)[C@H](C(=O)O)[C@H]3c2ccccc2)cc1,[M-H]-,496801,496803,477.15549,129,20.0,COc1ccc([C@@]23Oc4c(c(OC)cc(OC)c4)[C@]2(O)[C@H](O)[C@H](C(=O)O)[C@H]3c2ccccc2)cc1,7 +neg,val,1382,NEG-C009314,COc1ccc([C@H](CC(=O)O)N2CCN(CCCc3ccc4c(n3)NCCC4)C2=O)cn1,[M-H]-,358981,358983,438.21468,18,20.0,COc1ncc([C@H](CC(=O)O)N2CCN(CCCc3nc4c(cc3)CCCN4)C2=O)cc1,4 +neg,val,1383,NEG-C009319,COc1ccc2[nH]c(C(=O)Nc3ccccc3Cl)cc2c1,[M-H]-,118450,118452,299.05928,7,60.0,COc1ccc2[nH]c(C(=O)Nc3ccccc3Cl)cc2c1,4 +neg,val,1384,NEG-C009323,COc1ccc2[nH]c(C)c(C(=O)O)c2c1,[M-H]-,11964,11966,204.06662,7,60.0,COc1cc2c(cc1)[nH]c(C)c2C(=O)O,4 +neg,val,1385,NEG-C009326,COc1ccc2[nH]cc(C(=O)O)c2c1,[M-H]-,9795,9797,190.05097,8,20.0,COc1cc2c(cc1)[nH]cc2C(=O)O,4 +neg,val,1386,NEG-C009330,COc1ccc2[nH]cc(CC(=O)N3CC[C@H]4[C@@H](C3)NC(=O)N4C)c2c1,[M-H]-,225692,225694,341.16192,10,20.0,COc1cc2c(cc1)[nH]cc2CC(=O)N1CC[C@H]2[C@@H](C1)NC(=O)N2C,4 +neg,val,1387,NEG-C009331,COc1ccc2[nH]cc(CC(=O)NC3CCN(c4nccs4)CC3)c2c1,[M-H]-,260146,260148,369.13907,43,20.0,COc1cc2c(cc1)[nH]cc2CC(=O)NC1CCN(c2nccs2)CC1,4 +neg,val,1388,NEG-C009345,COc1ccc2[nH]cc(CCNC(=O)c3cc(=O)cco3)c2c1,[M-H]-,466727,466729,311.10373,25,20.0,COc1cc2c(cc1)[nH]cc2CCNC(=O)c1cc(=O)cco1,4 +neg,val,1389,NEG-C009347,COc1ccc2[nH]cc(CCNC(=O)c3cccc(NC(=O)c4nnc(CC(C)C)s4)c3)c2c1,[M-H]-,378393,378395,476.17619,43,20.0,COc1ccc2[nH]cc(CCNC(=O)c3cccc(NC(=O)c4nnc(CC(C)C)s4)c3)c2c1,7 +neg,val,1390,NEG-C009348,COc1ccc2[nH]cc(CCNC(=O)c3cn(CC(C)C)c(=O)c4ccccc34)c2c1,[M-H]-,378134,378136,416.19797,34,20.0,COc1cc2c(cc1)[nH]cc2CCNC(=O)c1cn(CC(C)C)c(=O)c2ccccc12,6 +neg,val,1391,NEG-C009350,COc1ccc2[nH]cc(CCNC(=O)c3sc(NC(=O)CCC(=O)O)nc3C)c2c1,[M-H]-,287950,287952,429.12382,36,20.0,COc1cc2c(cc1)[nH]cc2CCNC(=O)c1c(C)nc(NC(=O)CCC(=O)O)s1,7 +neg,val,1392,NEG-C009360,COc1ccc2c(C)c(CCC(=O)NC(C(=O)O)c3ccccc3)c(=O)oc2c1,[M-H]-,333239,333241,394.12961,31,60.0,COc1ccc2c(C)c(CCC(=O)NC(C(=O)O)c3ccccc3)c(=O)oc2c1,7 +neg,val,1393,NEG-C009367,COc1ccc2c(NC3CCCN(c4cc(C)nn4C)C3)ncnc2c1F,[M-H]-,261643,261645,369.18446,58,60.0,COc1c(F)c2ncnc(NC3CCCN(c4cc(C)nn4C)C3)c2cc1,4 +neg,val,1394,NEG-C009372,COc1ccc2c(c1)/C(=C/c1cnc[nH]1)C(=O)N2,[M-H]-,37167,37169,240.07785,5,30.0,COc1cc2c(cc1)NC(=O)/C2=C\c1cnc[nH]1,4 +neg,val,1395,NEG-C009384,COc1ccc2c(c1)OCCN(C(=O)c1csc(NC(C)=O)n1)C2,[M-H]-,131341,131343,346.0867,35,30.0,COc1cc2c(cc1)CN(C(=O)c1csc(NC(C)=O)n1)CCO2,7 +neg,val,1396,NEG-C009397,COc1ccc2c(ccn2CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c1,[M-H]-,332879,332881,390.14593,26,20.0,COc1cc2c(cc1)n(CC(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)O)cc2,4 +neg,val,1397,NEG-C009401,COc1ccc2cc(-c3cc(-c4cc(Cl)cc(Cl)c4)nn3[C@@H](C)c3ccc(C(=O)NCCC(=O)O)cc3)ccc2c1,[M-H]-,410165,410167,586.13059,8,60.0,COc1cc2c(cc1)cc(-c1cc(-c3cc(Cl)cc(Cl)c3)nn1[C@@H](C)c1ccc(C(=O)NCCC(=O)O)cc1)cc2,7 +neg,val,1398,NEG-C009412,COc1ccc2cc(C(C)C(=O)Oc3ccc(C(N)=S)cc3)ccc2c1,[M-H]-,541576,541578,364.10129,6,45.0,COc1cc2c(cc1)cc(C(C)C(=O)Oc1ccc(C(N)=S)cc1)cc2,4 +neg,val,1399,NEG-C009422,COc1ccc2nc(-c3ccc(Cl)c(NC(=O)c4cccs4)c3)cn2n1,[M-H]-,198867,198869,383.0375,10,20.0,COc1nn2cc(-c3cc(NC(=O)c4cccs4)c(Cl)cc3)nc2cc1,2 +neg,val,1400,NEG-C009429,COc1ccc2nc(NC(=O)Nc3cccc(C)c3)sc2c1,[M-H]-,124041,124043,312.08122,11,60.0,COc1ccc2nc(NC(=O)Nc3cccc(C)c3)sc2c1,7 +neg,val,1401,NEG-C009438,COc1ccc2nc3cc(Cl)ccc3c(Nc3ccc(O)c(CN4CCN(C)CC4)c3)c2c1,[M-H]-,385614,385616,461.17498,6,30.0,COc1ccc2nc3cc(Cl)ccc3c(Nc3cc(CN4CCN(C)CC4)c(O)cc3)c2c1,3 +neg,val,1402,NEG-C009439,COc1ccc2ncc(Cl)c(NCC(C)(C)C(N)=O)c2c1,[M-H]-,98237,98239,306.10148,9,20.0,COc1cc2c(NCC(C)(C)C(N)=O)c(Cl)cnc2cc1,4 +neg,val,1403,NEG-C009442,COc1ccc2nccc(C(=O)NCC3CCOCC3)c2c1,[M-H]-,179914,179916,299.14012,10,60.0,COc1ccc2nccc(C(=O)NCC3CCOCC3)c2c1,7 +neg,val,1404,NEG-C009445,COc1ccc2nccc(C(=O)Nc3cccc(OC(F)F)c3)c2c1,[M-H]-,199951,199953,343.08997,16,60.0,COc1cc2c(C(=O)Nc3cc(OC(F)F)ccc3)ccnc2cc1,7 +neg,val,1405,NEG-C009447,COc1ccc2nnc(CNC(=O)c3ccc4ncccc4c3)n2n1,[M-H]-,160374,160376,333.11055,31,20.0,COc1ccc2nnc(CNC(=O)c3ccc4ncccc4c3)n2n1,4 +neg,val,1406,NEG-C009452,COc1cccc(-c2c[nH]cc2C(=O)O)c1,[M-H]-,23130,23132,216.06662,30,20.0,COc1cccc(-c2c[nH]cc2C(=O)O)c1,3 +neg,val,1407,NEG-C009457,COc1cccc(-c2cc(C(=O)Nc3cnn(CC(N)=O)c3)[nH]n2)c1,[M-H]-,128944,128946,339.12111,10,60.0,COc1cccc(-c2n[nH]c(C(=O)Nc3cn(CC(N)=O)nc3)c2)c1,7 +neg,val,1408,NEG-C009460,COc1cccc(-c2cc(NC(=O)c3cccc(-n4cccn4)n3)n(C)n2)c1,[M-H]-,278534,278536,373.14185,26,45.0,COc1cccc(-c2nn(C)c(NC(=O)c3nc(-n4cccn4)ccc3)c2)c1,4 +neg,val,1409,NEG-C009468,COc1cccc(-c2nc(C)c(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)s2)c1,[M-H]-,541676,541678,395.1071,25,60.0,COc1cccc(-c2nc(C)c(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)s2)c1,4 +neg,val,1410,NEG-C009471,COc1cccc(-c2nc(CC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)cs2)c1,[M-H]-,350061,350063,434.118,24,60.0,COc1cccc(-c2nc(CC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)cs2)c1,7 +neg,val,1411,NEG-C009476,COc1cccc(-c2noc(N3CCC[C@H]3C(=O)O)n2)c1,[M-H]-,64226,64228,288.09898,19,30.0,COc1cccc(-c2noc(N3CCC[C@H]3C(=O)O)n2)c1,7 +neg,val,1412,NEG-C009477,COc1cccc(-n2c(SCC(=O)O)nnc2-c2ccccn2)c1,[M-H]-,121579,121581,341.07139,80,20.0,COc1cccc(-n2c(SCC(=O)O)nnc2-c2ccccn2)c1,4 +neg,val,1413,NEG-C009481,COc1cccc(/C=N/NS(=O)(=O)c2ccccc2)c1OCc1cccc(Cl)c1,[M-H]-,306359,306361,429.06813,8,20.0,COc1cccc(/C=N/NS(=O)(=O)c2ccccc2)c1OCc1cc(Cl)ccc1,3 +neg,val,1414,NEG-C009496,COc1cccc(C(=O)NCCCNC(=O)c2ccncc2)c1,[M-H]-,175669,175671,312.13537,11,20.0,COc1cccc(C(=O)NCCCNC(=O)c2ccncc2)c1,7 +neg,val,1415,NEG-C009504,COc1cccc(C(=O)N[C@H]2C[C@@](N)(C(=O)O)[C@@H]3[C@@H](C(=O)O)[C@@H]32)c1,[M-H]-,135286,135288,333.10921,14,20.0,COc1cccc(C(=O)N[C@H]2C[C@@](N)(C(=O)O)[C@@H]3[C@@H](C(=O)O)[C@@H]32)c1,7 +neg,val,1416,NEG-C009505,COc1cccc(C(=O)Nc2c3c(nn2-c2cc(C)cc(C)c2)CSC3)c1OC,[M-H]-,336188,336190,408.13874,3,20.0,COc1cccc(C(=O)Nc2c3c(nn2-c2cc(C)cc(C)c2)CSC3)c1OC,1 +neg,val,1417,NEG-C009515,COc1cccc(C(C)(C)c2oc3cc(Br)ccc3c2C(=O)O)c1,[M-H]-,242454,242456,387.02375,13,15.0,COc1cccc(C(C)(C)c2oc3cc(Br)ccc3c2C(=O)O)c1,7 +neg,val,1418,NEG-C009517,COc1cccc(C(CC(=O)O)NC(=O)c2ncoc2C)c1,[M-H]-,457327,457329,303.09865,18,60.0,COc1cccc(C(CC(=O)O)NC(=O)c2c(C)ocn2)c1,7 +neg,val,1419,NEG-C009522,COc1cccc(C(CNS(=O)(=O)c2cccc3ccccc23)N2CCOCC2)c1,[M-H]-,547349,547351,425.15405,24,20.0,COc1cccc(C(CNS(=O)(=O)c2cccc3ccccc23)N2CCOCC2)c1,4 +neg,val,1420,NEG-C009523,COc1cccc(C)c1C(=O)O[C@@H]1C[C@H](O[C@H]2[C@H](O)C[C@H](O[C@@H]3CCC[C@H]4[C@H]3C=C[C@@H]3CCCC/C=C/[C@H]5C=C(C(=O)O)[C@@H](C)C[C@@]56OC(=O)C(=C6O)OC(=O)[C@@]34C)O[C@@H]2C)O[C@H](C)[C@H]1O,[M-H]-,424950,424952,919.41216,10,20.0,COc1cccc(C)c1C(=O)O[C@@H]1C[C@H](O[C@H]2[C@H](O)C[C@H](O[C@@H]3CCC[C@H]4[C@H]3C=C[C@@H]3CCCC/C=C/[C@H]5C=C(C(=O)O)[C@@H](C)C[C@@]56OC(=O)C(=C6O)OC(=O)[C@@]34C)O[C@@H]2C)O[C@H](C)[C@H]1O,5 +neg,val,1421,NEG-C009526,COc1cccc(C2(NC(=O)CCn3c(=O)[nH]c(=O)c4ccccc43)CC2)c1,[M-H]-,311273,311275,378.14593,30,20.0,COc1cccc(C2(NC(=O)CCn3c(=O)[nH]c(=O)c4ccccc43)CC2)c1,7 +neg,val,1422,NEG-C009528,COc1cccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2CC2CCCO2)c1,[M-H]-,486964,486966,398.10677,146,20.0,COc1cccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2CC2CCCO2)c1,7 +neg,val,1423,NEG-C009533,COc1cccc(C=NNC(=O)c2c(C)nc3sccn23)c1,[M-H]-,88301,88303,313.07647,17,20.0,COc1cccc(C=NNC(=O)c2c(C)nc3sccn23)c1,3 +neg,val,1424,NEG-C009536,COc1cccc(CC(=O)NC2CCC(C(=O)O)CC2)c1,[M-H]-,147318,147320,290.13978,6,20.0,COc1cccc(CC(=O)NC2CCC(C(=O)O)CC2)c1,7 +neg,val,1425,NEG-C009539,COc1cccc(CC(NS(=O)(=O)c2ccoc2)C(=O)O)c1,[M-H]-,65010,65012,324.05473,32,60.0,COc1cccc(CC(NS(=O)(=O)c2cocc2)C(=O)O)c1,7 +neg,val,1426,NEG-C009541,COc1cccc(CC2CCCN2C(=O)c2cncc(C(=O)O)c2)c1,[M-H]-,252927,252929,339.13503,8,60.0,COc1cccc(CC2CCCN2C(=O)c2cc(C(=O)O)cnc2)c1,7 +neg,val,1427,NEG-C009545,COc1cccc(CCC(=O)NC2CCC(=O)NC2=O)c1,[M-H]-,99508,99510,289.11938,11,60.0,COc1cccc(CCC(=O)NC2CCC(=O)NC2=O)c1,4 +neg,val,1428,NEG-C009553,COc1cccc(CN(C)C(=O)c2ccc(C(=O)O)cn2)c1,[M-H]-,127484,127486,299.10373,39,20.0,COc1cccc(CN(C)C(=O)c2ncc(C(=O)O)cc2)c1,7 +neg,val,1429,NEG-C009555,COc1cccc(CNC(=O)C2(C)CCCN(C(=O)Nc3cc(OC)cc(OC)c3)C2)c1,[M-H]-,371078,371080,440.21909,11,30.0,COc1cccc(CNC(=O)C2(C)CCCN(C(=O)Nc3cc(OC)cc(OC)c3)C2)c1,7 +neg,val,1430,NEG-C009559,COc1cccc(CNC(=O)CCNc2cnc3cnccn23)c1,[M-H]-,177358,177360,324.1466,15,20.0,COc1cccc(CNC(=O)CCNc2cnc3cnccn23)c1,4 +neg,val,1431,NEG-C009576,COc1cccc(N2CCN(C(=S)NC3CCCC3)CC2)c1,[M-H]-,194826,194828,318.16456,7,30.0,COc1cccc(N2CCN(C(=S)NC3CCCC3)CC2)c1,8 +neg,val,1432,NEG-C009578,COc1cccc(N2CCN(S(=O)(=O)c3cc(-c4cc(C(F)(F)F)[nH]n4)sc3C)CC2)c1,[M-H]-,284287,284289,485.09344,20,20.0,COc1cccc(N2CCN(S(=O)(=O)c3cc(-c4cc(C(F)(F)F)[nH]n4)sc3C)CC2)c1,3 +neg,val,1433,NEG-C009587,COc1cccc(NC(=O)CSc2nc(=O)cc(N)[nH]2)c1,[M-H]-,451541,451543,305.07139,9,20.0,COc1cccc(NC(=O)CSc2nc(=O)cc(N)[nH]2)c1,7 +neg,val,1434,NEG-C009588,COc1cccc(NC(=O)N(Cc2nnc3n2CCCCC3)c2ccc(OC)c(OC)c2)c1,[M-H]-,369708,369710,450.21468,6,20.0,COc1cccc(NC(=O)N(Cc2nnc3CCCCCn32)c2cc(OC)c(OC)cc2)c1,1 +neg,val,1435,NEG-C009590,COc1cccc(NC(=O)N2CCC3CN(c4ccc(C(F)(F)F)cn4)CC32)c1OC,[M-H]-,315279,315281,435.16495,3,20.0,COc1cccc(NC(=O)N2CCC3CN(c4ccc(C(F)(F)F)cn4)CC32)c1OC,3 +neg,val,1436,NEG-C009632,COc1cccc([C@@H](Oc2ccc3c(cnn3-c3ccc(F)cc3)c2)[C@H](C)NC(=O)C(F)(F)F)c1,[M-H]-,373920,373922,486.14463,36,20.0,COc1cccc([C@@H](Oc2cc3c(cc2)n(-c2ccc(F)cc2)nc3)[C@H](C)NC(=O)C(F)(F)F)c1,5 +neg,val,1437,NEG-C009638,COc1cccc2c(Nc3ccc(S(N)(=O)=O)cc3)cc(C(=O)N3CCSCC3)nc12,[M-H]-,314034,314036,457.10097,8,20.0,COc1c2nc(C(=O)N3CCSCC3)cc(Nc3ccc(S(N)(=O)=O)cc3)c2ccc1,7 +neg,val,1438,NEG-C009646,COc1cccc2c1OCC(C(=O)O)C2,[M-H]-,13779,13781,207.06628,7,60.0,COc1cccc2c1OCC(C(=O)O)C2,4 +neg,val,1439,NEG-C009667,COc1ccccc1-c1cc(Nc2cccc(CS(N)(=O)=O)c2)ncn1,[M-H]-,211648,211650,369.10269,9,20.0,COc1ccccc1-c1cc(Nc2cccc(CS(N)(=O)=O)c2)ncn1,4 +neg,val,1440,NEG-C009670,COc1ccccc1-c1ccc(C(=O)O)c(=O)[nH]1,[M-H]-,506820,506822,244.06153,27,20.0,COc1ccccc1-c1ccc(C(=O)O)c(=O)[nH]1,7 +neg,val,1441,NEG-C009680,COc1ccccc1-c1nn(C)cc1C(=O)NC1CCC(C(=O)O)CC1,[M-H]-,262404,262406,356.16158,28,45.0,COc1ccccc1-c1nn(C)cc1C(=O)NC1CCC(C(=O)O)CC1,4 +neg,val,1442,NEG-C009681,COc1ccccc1-c1noc(-c2cc(-c3ccccc3)n[nH]2)n1,[M-H]-,200588,200590,317.1044,4,60.0,COc1ccccc1-c1noc(-c2cc(-c3ccccc3)n[nH]2)n1,3 +neg,val,1443,NEG-C009690,COc1ccccc1/C=N/NC(=O)c1cccc(C(=O)N/N=C/c2ccccc2OC)n1,[M-H]-,350254,350256,430.15208,19,20.0,COc1ccccc1/C=N/NC(=O)c1cccc(C(=O)N/N=C/c2ccccc2OC)n1,7 +neg,val,1444,NEG-C009692,COc1ccccc1C(=O)N1CCCC2(C1)Nc1cccnc1N=C2NCc1ccccc1,[M-H]-,385961,385963,440.2092,5,20.0,COc1ccccc1C(=O)N1CCCC2(C1)Nc1cccnc1N=C2NCc1ccccc1,7 +neg,val,1445,NEG-C009704,COc1ccccc1C1(C(=O)NCCC(O)c2ccc3c(c2)OCO3)CCOCC1,[M-H]-,357341,357343,412.17656,28,20.0,COc1ccccc1C1(C(=O)NCCC(O)c2ccc3c(c2)OCO3)CCOCC1,3 +neg,val,1446,NEG-C009710,COc1ccccc1CC(=O)N1CCc2c(nc3cc(-c4ccccc4Cl)[nH]n3c2=O)C1,[M-H]-,548597,548599,447.12294,10,20.0,COc1ccccc1CC(=O)N1CCc2c(nc3cc(-c4ccccc4Cl)[nH]n3c2=O)C1,5 +neg,val,1447,NEG-C009712,COc1ccccc1CC(C)CC(=O)N1CCN(c2nnc(C)c(C)c2C(N)=O)CC1,[M-H]-,359762,359764,424.23541,6,60.0,COc1ccccc1CC(C)CC(=O)N1CCN(c2c(C(N)=O)c(C)c(C)nn2)CC1,4 +neg,val,1448,NEG-C009720,COc1ccccc1CN(CC1CCCO1)C(=O)c1cccc2[nH]c(=O)oc12,[M-H]-,313316,313318,381.1456,22,45.0,COc1ccccc1CN(CC1CCCO1)C(=O)c1c2oc(=O)[nH]c2ccc1,6 +neg,val,1449,NEG-C009727,COc1ccccc1CNC(=O)NC1CC(=O)N(c2cccc(F)c2)C1,[M-H]-,251952,251954,356.14159,8,20.0,COc1ccccc1CNC(=O)NC1CC(=O)N(c2cccc(F)c2)C1,4 +neg,val,1450,NEG-C009732,COc1ccccc1CNc1nc2ccccc2nc1NS(=O)(=O)c1cccs1,[M-H]-,278354,278356,425.07476,10,60.0,COc1ccccc1CNc1nc2ccccc2nc1NS(=O)(=O)c1cccs1,5 +neg,val,1451,NEG-C009739,COc1ccccc1N1CCC(NC(=O)CN2C(=O)NC(C)(C)C2=O)CC1,[M-H]-,269347,269349,373.18813,34,45.0,COc1ccccc1N1CCC(NC(=O)CN2C(=O)NC(C)(C)C2=O)CC1,7 +neg,val,1452,NEG-C009749,COc1ccccc1NC(=O)N1CCC(COc2ccc3nnc(C(F)(F)F)n3n2)C1,[M-H]-,248681,248683,435.1398,37,20.0,COc1ccccc1NC(=O)N1CCC(COc2ccc3nnc(C(F)(F)F)n3n2)C1,3 +neg,val,1453,NEG-C009773,COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCO,[M-H]-,392856,392858,550.17658,64,20.0,COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCO,27 +neg,val,1454,NEG-C009777,COc1ccccc1Oc1ccc(S(=O)(=O)NCc2ccc(C(=O)O)cc2)cc1,[M-H]-,307707,307709,412.08603,13,20.0,COc1ccccc1Oc1ccc(S(=O)(=O)NCc2ccc(C(=O)O)cc2)cc1,7 +neg,val,1455,NEG-C009782,COc1ccccc1S(=O)(=O)N[C@H](CO)C(=O)O,[M-H]-,4164,4166,274.03908,59,20.0,COc1ccccc1S(=O)(=O)N[C@H](CO)C(=O)O,7 +neg,val,1456,NEG-C009783,COc1ccccc1S(=O)(=O)Nc1ccc2c(c1)CN(C)C(=O)N2,[M-H]-,131381,131383,346.0867,12,20.0,COc1ccccc1S(=O)(=O)Nc1cc2c(cc1)NC(=O)N(C)C2,3 +neg,val,1457,NEG-C009785,COc1ccccc1[C@H](Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCOCC1,[M-H]-,399089,399091,568.17591,22,20.0,COc1ccccc1[C@H](Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2c1sc(-c1ncco1)c2C)OC1CCOCC1,4 +neg,val,1458,NEG-C009791,COc1ccnc(N2CCN(C(C)C(=O)O)CC2)n1,[M-H]-,31650,31652,265.13061,3,45.0,COc1nc(N2CCN(C(C)C(=O)O)CC2)ncc1,4 +neg,val,1459,NEG-C009794,COc1ccncc1C(=O)NC(=O)Nc1ccc(-c2ccccc2)c(C(F)(F)F)c1,[M-H]-,303409,303411,414.1071,6,60.0,COc1c(C(=O)NC(=O)Nc2cc(C(F)(F)F)c(-c3ccccc3)cc2)cncc1,4 +neg,val,1460,NEG-C009811,COc1cnc(OC2CCN(c3ncnc4nc[nH]c34)CC2)nc1,[M-H]-,97650,97652,326.1371,4,45.0,COc1cnc(OC2CCN(c3ncnc4nc[nH]c34)CC2)nc1,4 +neg,val,1461,NEG-C009813,COc1cncc(S(=O)(=O)NCC2(C(=O)O)CCOCC2)c1,[M-H]-,508239,508241,329.08128,32,60.0,COc1cc(S(=O)(=O)NCC2(C(=O)O)CCOCC2)cnc1,7 +neg,val,1462,NEG-C009820,COc1nc(-c2ccc3c(c2)OCO3)n(-c2ccc(NC(=O)CSc3ccccc3)cc2)n1,[M-H]-,548560,548562,459.11325,4,60.0,COc1nn(-c2ccc(NC(=O)CSc3ccccc3)cc2)c(-c2cc3c(cc2)OCO3)n1,7 +neg,val,1463,NEG-C009826,COc1nc(Nc2cc(S(C)(=O)=O)ccc2N[C@@H](c2cccc3c2OC(F)(F)O3)c2ncccc2Cl)nc(N2CCNCC2)n1,[M-H]-,398150,398152,659.1409,89,20.0,COc1nc(Nc2c(N[C@@H](c3c4OC(F)(F)Oc4ccc3)c3c(Cl)cccn3)ccc(S(C)(=O)=O)c2)nc(N2CCNCC2)n1,7 +neg,val,1464,NEG-C009832,COc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCC(C(C)(C)O)CC4)cc(F)cc23)cc1NS(C)(=O)=O,[M-H]-,400505,400507,587.24574,22,20.0,COc1c(NS(C)(=O)=O)cc(-c2nc(N3CCOCC3)nc3c(CN4CCC(C(C)(C)O)CC4)cc(F)cc23)cn1,4 +neg,val,1465,NEG-C009846,COc1ncc(Nc2ncc([C@@H](C)N3CCN(S(C)(=O)=O)CC3)cc2-c2nc(C)nc(N)n2)cc1F,[M-H]-,342986,342988,516.19471,8,20.0,COc1c(F)cc(Nc2c(-c3nc(N)nc(C)n3)cc([C@@H](C)N3CCN(S(C)(=O)=O)CC3)cn2)cn1,5 +neg,val,1466,NEG-C009859,COc1ncnc(N(C)C)c1NC(=O)NC1(C)CCOC1,[M-H]-,52315,52317,294.15716,5,30.0,COc1ncnc(N(C)C)c1NC(=O)NC1(C)CCOC1,4 +neg,val,1467,NEG-C009863,COc1nn(C)cc1Nc1nccc(-c2c[nH]c3c(NC(=O)[C@@H](C)N4CCN(C)CC4)cccc23)n1,[M-H]-,380952,380954,488.25279,28,20.0,COc1nn(C)cc1Nc1nccc(-c2c[nH]c3c(NC(=O)[C@@H](C)N4CCN(C)CC4)cccc23)n1,3 +neg,val,1468,NEG-C009868,CP(C)(=O)c1csc(C(=O)O)c1,[M-H]-,434693,434695,202.99373,42,20.0,CP(C)(=O)c1csc(C(=O)O)c1,4 +neg,val,1469,NEG-C009869,CS(=O)(=O)C1(CNC(=O)C2CCCC(F)(F)C2)CC1,[M-H]-,506267,506269,294.0981,17,30.0,CS(=O)(=O)C1(CNC(=O)C2CCCC(F)(F)C2)CC1,7 +neg,val,1470,NEG-C009873,CS(=O)(=O)C1CCCN(C(=O)c2ccc3cc[nH]c3c2)C1,[M-H]-,99204,99206,305.09654,24,45.0,CS(=O)(=O)C1CCCN(C(=O)c2ccc3cc[nH]c3c2)C1,7 +neg,val,1471,NEG-C009882,CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1,[M-H]-,401814,401816,579.12746,7,30.0,CS(=O)(=O)CCNCc1ccc(-c2cc3c(cc2)ncnc3Nc2cc(Cl)c(OCc3cc(F)ccc3)cc2)o1,25 +neg,val,1472,NEG-C009883,CS(=O)(=O)CCNS(=O)(=O)c1ccc(N2C(=O)CCC2=O)nc1,[M-H]-,27956,27958,360.03295,44,60.0,CS(=O)(=O)CCNS(=O)(=O)c1cnc(N2C(=O)CCC2=O)cc1,7 +neg,val,1473,NEG-C009899,CS(=O)(=O)N1CCC(C(=O)NCC(c2ccco2)c2ccco2)CC1,[M-H]-,187306,187308,365.11767,5,20.0,CS(=O)(=O)N1CCC(C(=O)NCC(c2ccco2)c2ccco2)CC1,4 +neg,val,1474,NEG-C009910,CS(=O)(=O)N1CCCC(NC(=O)c2cccc(Cl)c2)C1,[M-H]-,46531,46533,315.05757,22,20.0,CS(=O)(=O)N1CCCC(NC(=O)c2cc(Cl)ccc2)C1,4 +neg,val,1475,NEG-C009923,CS(=O)(=O)N1CCN(c2ccccc2NC(=O)CSc2nc(-c3ccccc3)cs2)CC1,[M-H]-,338246,338248,487.09378,15,20.0,CS(=O)(=O)N1CCN(c2ccccc2NC(=O)CSc2nc(-c3ccccc3)cs2)CC1,7 +neg,val,1476,NEG-C009926,CS(=O)(=O)N1C[C@@H]2COC[C@]2(C(=O)O)C1,[M-H]-,436076,436078,234.04417,13,30.0,CS(=O)(=O)N1C[C@@H]2COC[C@]2(C(=O)O)C1,7 +neg,val,1477,NEG-C009941,CS(=O)(=O)Nc1cc(C(=O)N2CCOCC23CC3)ccc1F,[M-H]-,454534,454536,327.08203,150,60.0,CS(=O)(=O)Nc1c(F)ccc(C(=O)N2CCOCC23CC3)c1,7 +neg,val,1478,NEG-C009942,CS(=O)(=O)Nc1cc2occ(NC=O)c(=O)c2cc1Oc1ccccc1,[M-H]-,159855,159857,373.04998,16,30.0,CS(=O)(=O)Nc1c(Oc2ccccc2)cc2c(=O)c(NC=O)coc2c1,15 +neg,val,1479,NEG-C009946,CS(=O)(=O)Nc1ccc(C(=O)NCC2(O)CCC2)cc1,[M-H]-,49013,49015,297.09145,84,20.0,CS(=O)(=O)Nc1ccc(C(=O)NCC2(O)CCC2)cc1,7 +neg,val,1480,NEG-C009947,CS(=O)(=O)Nc1ccc(C(=O)NCc2ccc(Cl)cc2Cl)cc1,[M-H]-,86798,86800,371.00294,18,60.0,CS(=O)(=O)Nc1ccc(C(=O)NCc2c(Cl)cc(Cl)cc2)cc1,7 +neg,val,1481,NEG-C009950,CS(=O)(=O)Nc1ccc(S(=O)(=O)N2CCCC2)c(F)c1,[M-H]-,16281,16283,321.03845,15,45.0,CS(=O)(=O)Nc1cc(F)c(S(=O)(=O)N2CCCC2)cc1,7 +neg,val,1482,NEG-C009954,CS(=O)(=O)Nc1ccc2oc3c(OC(F)F)ccc(C(=O)Nc4c(Cl)cncc4Cl)c3c2c1,[M-H]-,273651,273653,513.98483,9,30.0,CS(=O)(=O)Nc1cc2c(cc1)oc1c(OC(F)F)ccc(C(=O)Nc3c(Cl)cncc3Cl)c12,7 +neg,val,1483,NEG-C009961,CS(=O)(=O)c1cc(C(=O)NCC(=O)N2CCCC2)cs1,[M-H]-,29564,29566,315.04787,12,15.0,CS(=O)(=O)c1cc(C(=O)NCC(=O)N2CCCC2)cs1,7 +neg,val,1484,NEG-C009974,CS(=O)(=O)c1ccc(CNC(=O)C2(C(=O)O)CC=CCC2)s1,[M-H]-,510443,510445,342.04754,16,15.0,CS(=O)(=O)c1ccc(CNC(=O)C2(C(=O)O)CC=CCC2)s1,4 +neg,val,1485,NEG-C009975,CS(=O)(=O)c1ccc(F)c(C(=O)Nc2ccc(-c3nc(-c4ccccc4)n[nH]3)cc2)c1,[M-H]-,544439,544441,435.09326,8,20.0,CS(=O)(=O)c1cc(C(=O)Nc2ccc(-c3nc(-c4ccccc4)n[nH]3)cc2)c(F)cc1,7 +neg,val,1486,NEG-C009978,CS(=O)(=O)c1ccc(NC(=O)c2cc(C#N)c(Sc3c(Cl)cncc3Cl)s2)cc1,[M-H]-,198137,198139,481.92668,60,20.0,CS(=O)(=O)c1ccc(NC(=O)c2cc(C#N)c(Sc3c(Cl)cncc3Cl)s2)cc1,7 +neg,val,1487,NEG-C009994,CS(=O)(=O)c1ccnc(NC(=O)NCCC2CCC(F)(F)C2)c1,[M-H]-,73058,73060,346.10424,26,60.0,CS(=O)(=O)c1cc(NC(=O)NCCC2CCC(F)(F)C2)ncc1,4 +neg,val,1488,NEG-C009996,CS(=O)(=O)c1csc(C(=O)N2CCC(NC(=O)c3ccccc3)CC2)c1,[M-H]-,218011,218013,391.07917,25,20.0,CS(=O)(=O)c1csc(C(=O)N2CCC(NC(=O)c3ccccc3)CC2)c1,7 +neg,val,1489,NEG-C010005,CSC1=N[S@@+]([O-])c2ccccc2N1,[M-H]-,438410,438412,211.00053,21,30.0,CSC1=N[S@@+]([O-])c2ccccc2N1,15 +neg,val,1490,NEG-C010009,CSCC(C)C(=O)N1CCOCC1CC(=O)O,[M-H]-,18925,18927,260.0962,19,15.0,CSCC(C)C(=O)N1CCOCC1CC(=O)O,4 +neg,val,1491,NEG-C010019,CSCCC(CO)NC(=O)c1cc(-c2ccccn2)n[nH]1,[M-H]-,72128,72130,305.10777,13,60.0,CSCCC(CO)NC(=O)c1cc(-c2ccccn2)n[nH]1,12 +neg,val,1492,NEG-C010031,CSCCC(NS(=O)(=O)c1ccc(C(C)(C)C)cc1)C(=O)O,[M-H]-,113335,113337,344.09957,17,30.0,CSCCC(NS(=O)(=O)c1ccc(C(C)(C)C)cc1)C(=O)O,4 +neg,val,1493,NEG-C010032,CSCCC(NS(=O)(=O)c1ccc(C(C)C)cc1)C(=O)O,[M-H]-,77637,77639,330.08392,20,30.0,CSCCC(NS(=O)(=O)c1ccc(C(C)C)cc1)C(=O)O,4 +neg,val,1494,NEG-C010033,CSCCC(NS(=O)(=O)c1ccc2[nH]c(=O)oc2c1)C(=O)O,[M-H]-,26907,26909,345.02205,61,20.0,CSCCC(NS(=O)(=O)c1cc2c(cc1)[nH]c(=O)o2)C(=O)O,7 +neg,val,1495,NEG-C010040,CSCC[C@@H](NC(=O)C1COc2ccccc2O1)C(=O)Nc1nc2ccccc2[nH]1,[M-H]-,313993,313995,425.1289,39,30.0,CSCC[C@@H](NC(=O)C1COc2ccccc2O1)C(=O)Nc1nc2ccccc2[nH]1,4 +neg,val,1496,NEG-C010054,CSCC[C@H](NC(=O)Cn1ccc2cc(OCc3ccccc3)ccc21)C(=O)O,[M-H]-,545389,545391,411.1384,10,20.0,CSCC[C@H](NC(=O)Cn1ccc2c1ccc(OCc1ccccc1)c2)C(=O)O,7 +neg,val,1497,NEG-C010064,CSCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O,[M-H]-,424464,424466,1061.38665,30,20.0,CSCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O,3 +neg,val,1498,NEG-C010065,CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O,[M-H]-,395637,395639,572.21844,79,20.0,CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O,4 +neg,val,1499,NEG-C010071,CSCC[C@H](NC(=O)c1ccc2ccn(Cc3ccccc3)c2c1)C(=O)O,[M-H]-,313201,313203,381.12784,54,20.0,CSCC[C@H](NC(=O)c1cc2c(cc1)ccn2Cc1ccccc1)C(=O)O,4 +neg,val,1500,NEG-C010079,CSc1cc(C)nc(SC)c1NC(=O)CN1CCN(CCSc2nc3ccccc3[nH]2)CC1,[M-H]-,493170,493172,501.15705,10,20.0,CSc1c(NC(=O)CN2CCN(CCSc3nc4ccccc4[nH]3)CC2)c(SC)nc(C)c1,4 +neg,val,1501,NEG-C010080,CSc1ccc(C(=O)/C=C/c2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1,[M-H]-,338720,338722,383.13225,23,60.0,CSc1ccc(C(=O)/C=C/c2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1,4 +neg,val,1502,NEG-C010085,CSc1ccc(C(O)CNc2ncnc3ccsc23)cc1,[M-H]-,91069,91071,316.05838,39,20.0,CSc1ccc(C(O)CNc2ncnc3ccsc23)cc1,4 +neg,val,1503,NEG-C010087,CSc1ccc(CNC(=O)C2CCCN(C(=O)c3ccccc3Cl)C2)cc1,[M-H]-,487238,487240,401.1096,3,20.0,CSc1ccc(CNC(=O)C2CCCN(C(=O)c3ccccc3Cl)C2)cc1,0 +neg,val,1504,NEG-C010088,CSc1ccc(NC(=O)CCNc2cnc3cnccn23)cc1,[M-H]-,132159,132161,326.10811,10,20.0,CSc1ccc(NC(=O)CCNc2cnc3cnccn23)cc1,7 +neg,val,1505,NEG-C010089,CSc1ccc(NC(=O)N2CCC3(C2)Nc2cccnc2N=C3NC2CCCC2)cc1,[M-H]-,358029,358031,435.19725,95,20.0,CSc1ccc(NC(=O)N2CCC3(C2)Nc2c(N=C3NC3CCCC3)nccc2)cc1,7 +neg,val,1506,NEG-C010098,CSc1ccccc1C(=O)NCC1CN(c2ccc3c(c2)OCO3)C(=O)O1,[M-H]-,246750,246752,385.08637,4,15.0,CSc1ccccc1C(=O)NCC1CN(c2ccc3c(c2)OCO3)C(=O)O1,4 +neg,val,1507,NEG-C010103,CSc1n[nH]c(NCc2cccc(C)c2)n1,[M-H]-,448146,448148,233.08664,8,20.0,CSc1n[nH]c(NCc2cccc(C)c2)n1,7 +neg,val,1508,NEG-C010113,CSc1nc(N)nc(SCC(=O)Nc2c(C)cccc2C)c1C#N,[M-H]-,132239,132241,358.08018,9,20.0,CSc1nc(N)nc(SCC(=O)Nc2c(C)cccc2C)c1C#N,7 +neg,val,1509,NEG-C010116,CSc1nc(NNC(=S)NC(=O)c2ccccc2)c2c3c(sc2n1)CCCC3,[M-H]-,533819,533821,428.0679,5,30.0,CSc1nc(NNC(=S)NC(=O)c2ccccc2)c2c3c(sc2n1)CCCC3,4 +neg,val,1510,NEG-C010120,CSc1nc2cc(Oc3cccc(Cl)c3Cl)c(Cl)cc2[nH]1,[M-H]-,80504,80506,356.94284,39,20.0,CSc1nc2cc(Oc3c(Cl)c(Cl)ccc3)c(Cl)cc2[nH]1,9 +neg,val,1511,NEG-C010124,CSc1nc2ccc(S(=O)(=O)NCCOc3ccc(Cl)cc3)cc2s1,[M-H]-,516228,516230,412.98606,7,60.0,CSc1nc2c(cc(S(=O)(=O)NCCOc3ccc(Cl)cc3)cc2)s1,7 +neg,val,1512,NEG-C010136,CSc1ncccc1C(=O)NCC(C)(O)c1cccs1,[M-H]-,66449,66451,307.05804,36,20.0,CSc1ncccc1C(=O)NCC(C)(O)c1cccs1,7 +neg,val,1513,NEG-C010141,CSc1nnc(CNC(=O)COc2ccc(Cl)cc2Cl)n1-c1cccc(C)c1,[M-H]-,478303,478305,435.04548,12,15.0,CSc1nnc(CNC(=O)COc2c(Cl)cc(Cl)cc2)n1-c1cccc(C)c1,7 +neg,val,1514,NEG-C010142,CSc1nnc(NC(=O)CSc2nc(C)cc(C)n2)s1,[M-H]-,504503,504505,326.02095,9,30.0,CSc1nnc(NC(=O)CSc2nc(C)cc(C)n2)s1,4 +neg,val,1515,NEG-C010146,CSc1nnc2c(n1)OC(C1CC=C(C)CC1C)Nc1ccccc1-2,[M-H]-,260602,260604,353.14416,150,20.0,CSc1nc2c(nn1)-c1ccccc1NC(C1CC=C(C)CC1C)O2,7 +neg,val,1516,NEG-C010161,C[C@@H](C(=O)O)n1sc2ccccc2c1=O,[M-H]-,9877,9879,222.02304,17,60.0,C[C@@H](C(=O)O)n1sc2ccccc2c1=O,7 +neg,val,1517,NEG-C010162,C[C@@H](C(N)=S)[C@](O)(Cn1cncn1)c1cc(F)ccc1F,[M-H]-,41475,41477,311.07836,16,20.0,C[C@@H](C(N)=S)[C@](O)(Cn1cncn1)c1cc(F)ccc1F,7 +neg,val,1518,NEG-C010163,C[C@@H](C1CCCCC1)n1c(-c2cc3c(cc2Br)OCO3)nc2cc(C(=O)Nc3ccc(C#N)cc3)ccc21,[M-H]-,405461,405463,569.11938,3,45.0,C[C@@H](C1CCCCC1)n1c(-c2cc3c(cc2Br)OCO3)nc2c1ccc(C(=O)Nc1ccc(C#N)cc1)c2,6 +neg,val,1519,NEG-C010175,C[C@@H](NC(=O)Cn1cc(C2(O)CCOCC2)nn1)c1ccccc1,[M-H]-,188376,188378,329.16192,35,20.0,C[C@@H](NC(=O)Cn1cc(C2(O)CCOCC2)nn1)c1ccccc1,7 +neg,val,1520,NEG-C010190,C[C@@H](Nc1cc(NS(=O)(=O)N2CCC2)nc(SCc2cccc(F)c2F)n1)[C@@H](O)CO,[M-H]-,226892,226894,474.10868,85,60.0,C[C@@H](Nc1cc(NS(=O)(=O)N2CCC2)nc(SCc2c(F)c(F)ccc2)n1)[C@@H](O)CO,7 +neg,val,1521,NEG-C010198,C[C@@H](O)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)O,[M-H]-,544294,544296,499.2998,19,60.0,C[C@@H](O)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)O,5 +neg,val,1522,NEG-C010205,C[C@@H](O)c1nnc(C2CC(NC(=O)c3cc(-c4ccccc4)no3)C2)o1,[M-H]-,211701,211703,353.12553,15,20.0,C[C@@H](O)c1nnc(C2CC(NC(=O)c3cc(-c4ccccc4)no3)C2)o1,4 +neg,val,1523,NEG-C010209,C[C@@H](Oc1ccc(CNC(=O)c2cccnc2Oc2ccc3c(c2)OCO3)c(F)c1)C(=O)O,[M-H]-,348534,348536,453.11035,4,20.0,C[C@@H](Oc1cc(F)c(CNC(=O)c2c(Oc3cc4c(cc3)OCO4)nccc2)cc1)C(=O)O,7 +neg,val,1524,NEG-C010214,C[C@@H](c1ccc2[nH]c(=O)sc2c1)c1ccn(-c2ccc(OCCO)cn2)n1,[M-H]-,478597,478599,381.10269,11,45.0,C[C@@H](c1cc2c(cc1)[nH]c(=O)s2)c1nn(-c2ncc(OCCO)cc2)cc1,4 +neg,val,1525,NEG-C010215,C[C@@H](c1ccccc1)N1C[C@@H](C(=O)O)CC1=O,[M-H]-,44137,44139,232.09792,3,60.0,C[C@@H](c1ccccc1)N1C[C@@H](C(=O)O)CC1=O,7 +neg,val,1526,NEG-C010220,C[C@@H]1C(=O)O[C@H]2C[C@]34[C@@H]5OC(=O)[C@]3(O[C@@H]3OC(=O)[C@H](O)[C@@]34[C@H](C(C)(C)C)[C@H]5O)[C@]21O,[M-H]-,293864,293866,423.12967,10,45.0,C[C@@H]1C(=O)O[C@H]2C[C@]34[C@@H]5OC(=O)[C@]3(O[C@@H]3OC(=O)[C@H](O)[C@@]34[C@H](C(C)(C)C)[C@H]5O)[C@]21O,3 +neg,val,1527,NEG-C010225,C[C@@H]1C(=O)c2c(O)c3c(c(C(CC(=O)O)c4ccccc4)c2O[C@@H]1C)OC(C)(C)C=C3,[M-H]-,377839,377841,421.16566,41,60.0,C[C@@H]1C(=O)c2c(O[C@@H]1C)c(C(CC(=O)O)c1ccccc1)c1OC(C)(C)C=Cc1c2O,4 +neg,val,1528,NEG-C010230,C[C@@H]1CCC2C(C)(C)[C@H](O)CC[C@]2(C)[C@@]12Cc1c(O)cc3c(c1O2)CN([C@@H](CCC(=O)O)C(=O)O)C3=O,[M-H]-,400635,400637,514.24464,58,20.0,C[C@@H]1CCC2C(C)(C)[C@H](O)CC[C@]2(C)[C@@]12Cc1c(O)cc3C(=O)N([C@@H](CCC(=O)O)C(=O)O)Cc3c1O2,4 +neg,val,1529,NEG-C010232,C[C@@H]1CCC2C(C)(C)[C@H](O)[C@H](O)C[C@]2(C)[C@@]12Cc1c(O)cc3c(c1O2)CN(CCCC(=O)O)C3=O,[M-H]-,396229,396231,486.24973,52,60.0,C[C@@H]1CCC2C(C)(C)[C@H](O)[C@H](O)C[C@]2(C)[C@@]12Cc1c(O)cc3C(=O)N(CCCC(=O)O)Cc3c1O2,4 +neg,val,1530,NEG-C010238,C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C,[M-H]-,422684,422686,883.46967,4,20.0,C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C,3 +neg,val,1531,NEG-C010246,C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5CC[C@]43C)C2[C@]1(C)O,[M-H]-,554024,554026,503.33781,4,20.0,C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5CC[C@]43C)C2[C@]1(C)O,2 +neg,val,1532,NEG-C010255,C[C@@H]1CN(c2ncc(Cl)c(Nc3ccc4c(c3)n(CCC(C)(C)O)c(=O)n4C)n2)C[C@H](C)C1(F)F,[M-H]-,370895,370897,507.20923,30,60.0,C[C@@H]1CN(c2ncc(Cl)c(Nc3cc4c(cc3)n(C)c(=O)n4CCC(C)(C)O)n2)C[C@H](C)C1(F)F,4 +neg,val,1533,NEG-C010257,C[C@@H]1CNC[C@H]1c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1,[M-H]-,109093,109095,302.16225,12,60.0,C[C@@H]1CNC[C@H]1c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1,4 +neg,val,1534,NEG-C010260,C[C@@H]1C[C@@H]2O[C@H]2/C=C\C=C\C(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1,[M-H]-,472321,472323,363.06409,27,20.0,C[C@@H]1C[C@@H]2O[C@H]2/C=C\C=C\C(=O)Cc2c(C(=O)O1)c(O)cc(O)c2Cl,7 +neg,val,1535,NEG-C010262,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)CCl,[M-H]-,393057,393059,519.13467,3,20.0,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)CCl,1 +neg,val,1536,NEG-C010263,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O,[M-H]-,491091,491093,471.15896,11,60.0,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O,15 +neg,val,1537,NEG-C010266,C[C@@H]1Cc2cc(O)cc(O)c2C(=O)O1,[M-H]-,943,945,193.05063,95,20.0,C[C@@H]1Cc2c(C(=O)O1)c(O)cc(O)c2,7 +neg,val,1538,NEG-C010270,C[C@@H]1Nc2cc(C#N)ccc2NC(=O)[C@H]1NC(=O)OC(C)(C)C,[M-H]-,143676,143678,315.14626,127,20.0,C[C@@H]1Nc2c(ccc(C#N)c2)NC(=O)[C@H]1NC(=O)OC(C)(C)C,15 +neg,val,1539,NEG-C010281,C[C@@H]1O[C@@H](OCC2OC(Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)C(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C(O)C2O)[C@H](O)[C@H](O)[C@H]1O,[M-H]-,412919,412921,739.2091,33,20.0,C[C@@H]1O[C@@H](OCC2OC(Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)C(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C(O)C2O)[C@H](O)[C@H](O)[C@H]1O,4 +neg,val,1540,NEG-C010282,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OCCc3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,[M-H]-,301310,301312,461.16645,3,20.0,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OCCc3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,4 +neg,val,1541,NEG-C010284,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OCCc3ccc(O)c(O)c3)[C@H](O)[C@@H](OC(=O)/C=C/c3ccc(O)c(O)c3)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,[M-H]-,403559,403561,623.19814,37,45.0,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OCCc3cc(O)c(O)cc3)[C@H](O)[C@@H](OC(=O)/C=C/c3cc(O)c(O)cc3)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,7 +neg,val,1542,NEG-C010286,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OCCc3ccc(O)c(O)c3)[C@H](OC(=O)/C=C/c3ccc(O)c(O)c3)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,[M-H]-,403659,403661,623.19814,81,20.0,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OCCc3ccc(O)c(O)c3)[C@H](OC(=O)/C=C/c3ccc(O)c(O)c3)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,5 +neg,val,1543,NEG-C010290,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,[M-H]-,554710,554712,755.20402,3,20.0,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4cc(O)c(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,4 +neg,val,1544,NEG-C010298,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,[M-H]-,554762,554764,755.20402,9,45.0,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,5 +neg,val,1545,NEG-C010301,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,[M-H]-,418970,418972,901.26193,50,20.0,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,3 +neg,val,1546,NEG-C010303,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc4c3)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,[M-H]-,412874,412876,723.21419,5,20.0,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc4c3)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,2 +neg,val,1547,NEG-C010304,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4c(c3)OC(c3ccc(O)c(O)c3)CC4=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,[M-H]-,394851,394853,595.16684,35,45.0,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4C(=O)CC(c5cc(O)c(O)cc5)Oc4c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,4 +neg,val,1548,NEG-C010312,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)C(=O)[C@@H](C)O[C@H]2c2c(O)cc3oc(-c4ccc(O)cc4)cc(=O)c3c2O)[C@H](O)[C@H](O)[C@H]1O,[M-H]-,392537,392539,559.14571,128,20.0,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)C(=O)[C@@H](C)O[C@H]2c2c(O)c3c(cc2O)oc(-c2ccc(O)cc2)cc3=O)[C@H](O)[C@H](O)[C@H]1O,4 +neg,val,1549,NEG-C010322,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O,[M-H]-,414266,414268,755.2404,11,45.0,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3cc(O)c(O)cc3)O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@H]2OC(=O)/C=C/c2cc(O)c(O)cc2)[C@H](O)[C@H](O)[C@H]1O,13 +neg,val,1550,NEG-C010327,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](OC(=O)[C@]56CCC(C)(C)C[C@H]5C5=CCC7[C@@]8(C)C[C@H](O)[C@H](O[C@@H]9O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]9O)[C@@](C)(CO)C8[C@H](O)C[C@@]7(C)[C@]5(C)C[C@H]6O)O[C@@H](CO)[C@@H]4O)O[C@H]3C)OC[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,[M-H]-,426566,426568,1251.56515,16,45.0,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](OC(=O)[C@]56CCC(C)(C)C[C@H]5C5=CCC7[C@@]8(C)C[C@H](O)[C@H](O[C@@H]9O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]9O)[C@@](C)(CO)C8[C@H](O)C[C@@]7(C)[C@]5(C)C[C@H]6O)O[C@@H](CO)[C@@H]4O)O[C@H]3C)OC[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,5 +neg,val,1551,NEG-C010331,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5[C@@H]7CC(C)(C)CC[C@]7(C(=O)O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7O[C@@H](C)[C@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@@H](O)[C@H]7O)CC[C@]56C)[C@@]4(C)CO)O[C@H](C(=O)O)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,[M-H]-,428427,428429,1409.65945,5,20.0,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5[C@@H]7CC(C)(C)CC[C@]7(C(=O)O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7O[C@@H](C)[C@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@@H](O)[C@H]7O)CC[C@]56C)[C@@]4(C)CO)O[C@H](C(=O)O)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,3 +neg,val,1552,NEG-C010339,C[C@@H]1O[C@@H](O[C@H]2[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)[C@H](O)[C@H](OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H]1O,[M-H]-,406794,406796,669.20362,7,45.0,C[C@@H]1O[C@@H](O[C@H]2[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)[C@H](O)[C@H](OC(=O)/C=C/c2cc(O)c(O)cc2)[C@H]1O,5 +neg,val,1553,NEG-C010343,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](C(=O)O)O[C@@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4C6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)C3(C)C)[C@@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,[M-H]-,423308,423310,909.48532,18,45.0,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](C(=O)O)O[C@@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4C6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)C3(C)C)[C@@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,5 +neg,val,1554,NEG-C010344,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](C(=O)O)O[C@@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4C6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)C3(C)C)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,[M-H]-,423658,423660,939.49589,6,60.0,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](C(=O)O)O[C@@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4C6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)C3(C)C)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,5 +neg,val,1555,NEG-C010349,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CC(O)C(O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)C(C)(C(=O)O)C6CCC5(C)C3(CO)CC4)O[C@H](C)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O,[M-H]-,425696,425698,1103.52798,9,45.0,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CC(O)C(O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)C(C)(C(=O)O)C6CCC5(C)C3(CO)CC4)O[C@H](C)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O,4 +neg,val,1556,NEG-C010366,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5[C@@H]7CC(C)(C)C[C@@H](O)[C@]7(C)CC[C@]56C)[C@@]4(C)CO)O[C@H](C(=O)O)[C@@H](O)[C@@H]3O)O[C@H](C(=O)O)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,[M-H]-,423752,423754,955.4908,7,45.0,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5[C@@H]7CC(C)(C)C[C@@H](O)[C@]7(C)CC[C@]56C)[C@@]4(C)CO)O[C@H](C(=O)O)[C@@H](O)[C@@H]3O)O[C@H](C(=O)O)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,5 +neg,val,1557,NEG-C010367,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5[C@@H]7CC(C)(C)C[C@@H](O)[C@]7(C)CC[C@]56C)[C@@]4(C)CO)O[C@H](C(=O)O)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,[M-H]-,423986,423988,941.51154,13,20.0,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5[C@@H]7CC(C)(C)C[C@@H](O)[C@]7(C)CC[C@]56C)[C@@]4(C)CO)O[C@H](C(=O)O)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,2 +neg,val,1558,NEG-C010384,C[C@@H]1O[C@@H](Oc2c(-c3cc(O)c(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](O)[C@H]1O,[M-H]-,397841,397843,615.09916,15,30.0,C[C@@H]1O[C@@H](Oc2c(-c3cc(O)c(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](O)[C@H]1O,4 +neg,val,1559,NEG-C010391,C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(OC4OC(CO)C(O)C(O)C4O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,[M-H]-,413009,413011,771.19893,25,60.0,C[C@@H]1O[C@@H](Oc2c(-c3cc(O)c(O)cc3)oc3cc(OC4OC(CO)C(O)C(O)C4O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,4 +neg,val,1560,NEG-C010399,C[C@@H]1O[C@@H](Oc2c(O)cc3c(=O)oc4c(O)c(O)cc5c(=O)oc2c3c45)[C@H](O)[C@H](O)[C@H]1O,[M-H]-,275862,275864,447.0569,35,20.0,C[C@@H]1O[C@@H](Oc2c(O)cc3c(=O)oc4c(O)c(O)cc5c(=O)oc2c3c45)[C@H](O)[C@H](O)[C@H]1O,7 +neg,val,1561,NEG-C010406,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@@H](CO)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,[M-H]-,410881,410883,725.19345,5,20.0,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@@H](CO)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,4 +neg,val,1562,NEG-C010407,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,[M-H]-,393542,393544,593.15119,8,60.0,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,6 +neg,val,1563,NEG-C010408,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2O)[C@H](O)[C@H](O)[C@H]1O,[M-H]-,393977,393979,609.14611,43,60.0,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2O)[C@H](O)[C@H](O)[C@H]1O,7 +neg,val,1564,NEG-C010413,C[C@@H]1O[C@@H]1P(=O)(O)O,[M-H]-,499516,499518,137.00092,6,60.0,C[C@@H]1O[C@@H]1P(=O)(O)O,3 +neg,val,1565,NEG-C010420,C[C@@](OC(=O)/C=C/c1ccc(O)c(O)c1)(C(=O)O)[C@@H](O)CO,[M-H]-,67770,67772,311.07724,15,15.0,C[C@@](OC(=O)/C=C/c1cc(O)c(O)cc1)(C(=O)O)[C@@H](O)CO,4 +neg,val,1566,NEG-C010421,C[C@@]1(C(=O)O)CCCN1C(=O)CNC(=O)OCc1ccccc1,[M-H]-,143050,143052,319.12995,31,20.0,C[C@@]1(C(=O)O)CCCN1C(=O)CNC(=O)OCc1ccccc1,7 +neg,val,1567,NEG-C010451,C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,[M-H]-,390173,390175,498.28948,6,75.0,C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,13 +neg,val,1568,NEG-C010462,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C,[M-H]-,549972,549974,389.26973,3,20.0,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C,3 +neg,val,1569,NEG-C010466,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)[C@H](CC(=O)O)NC(=O)CC[C@H](N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C,[M-H]-,498849,498851,619.36001,21,60.0,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)[C@H](CC(=O)O)NC(=O)CC[C@H](N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C,4 +neg,val,1570,NEG-C010472,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,[M-H]-,372848,372850,391.28538,3,20.0,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,2 +neg,val,1571,NEG-C010474,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,[M-H]-,372964,372966,407.2803,3,20.0,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,4 +neg,val,1572,NEG-C010482,C[C@H](C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)CCC(=O)O)C(=O)O,[M-H]-,340419,340421,382.166,20,20.0,C[C@H](C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)CCC(=O)O)C(=O)O,7 +neg,val,1573,NEG-C010491,C[C@H](NC(=O)/C(C#N)=C/c1cccc(Br)n1)c1ccccc1,[M-H]-,521811,521813,354.02475,9,20.0,C[C@H](NC(=O)/C(C#N)=C/c1nc(Br)ccc1)c1ccccc1,4 +neg,val,1574,NEG-C010496,C[C@H](NC(=O)C1CCCCC1)C(=O)O,[M-H]-,5659,5661,198.11357,6,20.0,C[C@H](NC(=O)C1CCCCC1)C(=O)O,5 +neg,val,1575,NEG-C010497,C[C@H](NC(=O)C1CCN(C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)CC1)C(=O)O,[M-H]-,381790,381792,485.24056,22,20.0,C[C@H](NC(=O)C1CCN(C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)CC1)C(=O)O,4 +neg,val,1576,NEG-C010501,C[C@H](NC(=O)CCc1nc2ccccc2c(=O)[nH]1)c1ccccc1,[M-H]-,249100,249102,320.14045,17,45.0,C[C@H](NC(=O)CCc1nc2ccccc2c(=O)[nH]1)c1ccccc1,4 +neg,val,1577,NEG-C010519,C[C@H](NC(=O)c1c[nH]c(=O)c(C(F)(F)F)c1)C(=O)N1CCCC1,[M-H]-,65794,65796,330.1071,18,60.0,C[C@H](NC(=O)c1c[nH]c(=O)c(C(F)(F)F)c1)C(=O)N1CCCC1,7 +neg,val,1578,NEG-C010521,C[C@H](NC(=O)c1cc(Cl)ccc1Oc1ccc(F)cc1)c1ccc(C(=O)O)cc1,[M-H]-,328486,328488,412.07574,56,20.0,C[C@H](NC(=O)c1c(Oc2ccc(F)cc2)ccc(Cl)c1)c1ccc(C(=O)O)cc1,4 +neg,val,1579,NEG-C010527,C[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)NCC1(O)CCCC1,[M-H]-,107747,107749,359.08378,10,60.0,C[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)NCC1(O)CCCC1,7 +neg,val,1580,NEG-C010545,C[C@H](O)[C@H](O)c1cnc2[nH]c(N)nc(=O)c2n1,[M-H]-,440240,440242,236.07891,44,20.0,C[C@H](O)[C@H](O)c1cnc2[nH]c(N)nc(=O)c2n1,4 +neg,val,1581,NEG-C010547,C[C@H](ONC(=O)C1CC(=O)N(C2CC2)C1)c1ccncc1,[M-H]-,103128,103130,288.13537,20,30.0,C[C@H](ONC(=O)C1CC(=O)N(C2CC2)C1)c1ccncc1,7 +neg,val,1582,NEG-C010548,C[C@H](Oc1ccc(Br)cc1)C(=O)Nc1cnn(CC(=O)NC2CC2)c1,[M-H]-,468276,468278,405.05678,7,30.0,C[C@H](Oc1ccc(Br)cc1)C(=O)Nc1cn(CC(=O)NC2CC2)nc1,7 +neg,val,1583,NEG-C010579,C[C@H]1C[C@]2(C(=O)Nc3nn[nH]c3-c3ccnn3C)C[C@H]12,[M-H]-,451947,451949,271.13128,4,20.0,C[C@H]1C[C@]2(C(=O)Nc3c(-c4ccnn4C)[nH]nn3)C[C@H]12,7 +neg,val,1584,NEG-C010585,C[C@H]1Cc2c(C(=O)NCCOc3ncccc3C(F)(F)F)n[nH]c2[C@@H](C)O1,[M-H]-,174524,174526,383.13365,11,20.0,C[C@H]1Cc2c([nH]nc2C(=O)NCCOc2ncccc2C(F)(F)F)[C@@H](C)O1,4 +neg,val,1585,NEG-C010591,C[C@H]1OCC(=O)N(Cc2ccccc2)[C@@H]1C(=O)O,[M-H]-,44567,44569,248.09283,16,60.0,C[C@H]1OCC(=O)N(Cc2ccccc2)[C@@H]1C(=O)O,7 +neg,val,1586,NEG-C010597,C[C@H]1[C@H](C)CC[C@]2(C(=O)OC3OC(CO)C(O)C(O)C3O)CC[C@]3(C(=O)O)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H](C)[C@H](OC7OC(CO)C(O)C(O)C7O)[C@@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@H]12,[M-H]-,423759,423761,955.4908,11,30.0,C[C@H]1[C@H](C)CC[C@]2(C(=O)OC3OC(CO)C(O)C(O)C3O)CC[C@]3(C(=O)O)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H](C)[C@H](OC7OC(CO)C(O)C(O)C7O)[C@@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@H]12,5 +neg,val,1587,NEG-C010609,C[C@](O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1,[M-H]-,200108,200110,429.05376,3,15.0,C[C@](O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1cc(C(F)(F)F)c(C#N)cc1,6 +neg,val,1588,NEG-C010617,C[C@]1(O)CC[C@@H]2C(C(=O)O)=CO[C@@H](O[C@@H]3O[C@H](COC(=O)/C=C/c4ccc(O)c(O)c4)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21,[M-H]-,380425,380427,537.16136,24,20.0,C[C@]1(O)CC[C@@H]2C(C(=O)O)=CO[C@@H](O[C@@H]3O[C@H](COC(=O)/C=C/c4cc(O)c(O)cc4)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21,6 +neg,val,1589,NEG-C010625,C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)O,[M-H]-,381365,381367,459.20244,98,20.0,C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)O,7 +neg,val,1590,NEG-C010632,C[C@]12CCCN1S(=O)(=O)[C@H](C(=O)O)C2,[M-H]-,501873,501875,218.04925,7,20.0,C[C@]12CCCN1S(=O)(=O)[C@H](C(=O)O)C2,4 +neg,val,1591,NEG-C010644,C[S+]([O-])CCNc1ccc2cc(Cl)cnc2n1,[M-H]-,12593,12595,268.03168,13,60.0,C[S+]([O-])CCNc1ccc2cc(Cl)cnc2n1,7 +neg,val,1592,NEG-C010645,C[S+]([O-])CC[C@H](N)C(=O)O,[M-H]-,426897,426899,164.03869,12,15.0,C[S+]([O-])CC[C@H](N)C(=O)O,5 +neg,val,1593,NEG-C010664,Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)N1CCOCC1c1ccccc1,[M-H]-,221491,221493,342.14593,20,60.0,Cc1c(CCC(=O)N2CCOCC2c2ccccc2)c(=O)[nH]c(=O)[nH]1,7 +neg,val,1594,NEG-C010672,Cc1[nH]c(C(=O)N2CCC(CC(=O)NC3CCCCCC3)CC2)c(C)c1C,[M-H]-,346993,346995,372.26565,6,60.0,Cc1[nH]c(C(=O)N2CCC(CC(=O)NC3CCCCCC3)CC2)c(C)c1C,3 +neg,val,1595,NEG-C010676,Cc1[nH]c(C2CCN(S(=O)(=O)c3ccccc3)CC2)nc1C(=O)O,[M-H]-,139233,139235,348.10235,20,20.0,Cc1c(C(=O)O)nc(C2CCN(S(=O)(=O)c3ccccc3)CC2)[nH]1,7 +neg,val,1596,NEG-C010689,Cc1[nH]c2ccccc2c1/C=N/NC(=O)c1cc(C(C)C)[nH]n1,[M-H]-,176905,176907,308.15168,47,20.0,Cc1[nH]c2ccccc2c1/C=N/NC(=O)c1cc(C(C)C)[nH]n1,7 +neg,val,1597,NEG-C010697,Cc1[nH]c2ccccc2c1CCNCc1ccc(/C=C/C(=O)NO)cc1,[M-H]-,487390,487392,348.17175,13,20.0,Cc1c(CCNCc2ccc(/C=C/C(=O)NO)cc2)c2ccccc2[nH]1,7 +neg,val,1598,NEG-C010703,Cc1[nH]ccc1C(=O)N1CCCC(S(C)(=O)=O)CC1,[M-H]-,508340,508342,283.11219,6,60.0,Cc1c(C(=O)N2CCCC(S(C)(=O)=O)CC2)cc[nH]1,4 +neg,val,1599,NEG-C010715,Cc1[nH]nc(C(=O)N2CC(C)C2)c1Br,[M-H]-,440808,440810,256.0091,5,60.0,Cc1c(Br)c(C(=O)N2CC(C)C2)n[nH]1,4 +neg,val,1600,NEG-C010718,Cc1[nH]nc(C(F)(F)F)c1C(=O)O,[M-H]-,429605,429607,193.02304,15,30.0,Cc1c(C(=O)O)c(C(F)(F)F)n[nH]1,7 +neg,val,1601,NEG-C010723,Cc1[nH]nc(NC(=O)c2ccc(CN3CCCC3=O)cc2)c1C,[M-H]-,180803,180805,311.15135,16,60.0,Cc1c(C)c(NC(=O)c2ccc(CN3CCCC3=O)cc2)n[nH]1,4 +neg,val,1602,NEG-C010729,Cc1[nH]nc2ccc(-c3cncc(OC[C@@H](N)Cc4c[nH]c5ccccc45)c3)cc12,[M-H]-,364822,364824,396.18298,3,30.0,Cc1c2cc(-c3cc(OC[C@@H](N)Cc4c[nH]c5ccccc45)cnc3)ccc2n[nH]1,3 +neg,val,1603,NEG-C010744,Cc1c(-c2c(-c3ccc(F)o3)sc3ncnc(O[C@H](Cc4ccccc4OCc4ccnn4CC(F)(F)F)C(=O)O)c23)ccc(OCCN2CCN(C)CC2)c1Cl,[M-H]-,499450,499452,827.20472,30,20.0,Cc1c(-c2c(-c3ccc(F)o3)sc3ncnc(O[C@H](Cc4ccccc4OCc4ccnn4CC(F)(F)F)C(=O)O)c23)ccc(OCCN2CCN(C)CC2)c1Cl,4 +neg,val,1604,NEG-C010748,Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCN3CCCCCC3)cc2)c2ccc(O)cc12,[M-H]-,406208,406210,469.24967,58,20.0,Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCN3CCCCCC3)cc2)c2c1cc(O)cc2,15 +neg,val,1605,NEG-C010749,Cc1c(-c2cccc(NC(=O)CC(C)(C)C)c2)nc2ncccn12,[M-H]-,259615,259617,321.17208,7,20.0,Cc1c(-c2cccc(NC(=O)CC(C)(C)C)c2)nc2ncccn12,4 +neg,val,1606,NEG-C010764,Cc1c(C(=O)CSc2n[nH]c(COc3ccccc3)n2)c(=O)n(-c2ccccc2)n1C,[M-H]-,489646,489648,434.12923,39,20.0,Cc1c(C(=O)CSc2n[nH]c(COc3ccccc3)n2)c(=O)n(-c2ccccc2)n1C,7 +neg,val,1607,NEG-C010770,Cc1c(C(=O)N2CCN(CC(F)(F)F)CC2)cnn1-c1nn2cccc2c(=O)[nH]1,[M-H]-,523592,523594,408.14013,4,20.0,Cc1c(C(=O)N2CCN(CC(F)(F)F)CC2)cnn1-c1nn2cccc2c(=O)[nH]1,5 +neg,val,1608,NEG-C010771,Cc1c(C(=O)N2CCOCC2)sc(NC(=O)C2CC2)c1C#N,[M-H]-,96762,96764,318.09179,35,20.0,Cc1c(C(=O)N2CCOCC2)sc(NC(=O)C2CC2)c1C#N,5 +neg,val,1609,NEG-C010777,Cc1c(C(=O)NCC(C(=O)O)c2ccccc2)cnn1C(C)(C)C,[M-H]-,228035,228037,328.16667,18,20.0,Cc1c(C(=O)NCC(C(=O)O)c2ccccc2)cnn1C(C)(C)C,7 +neg,val,1610,NEG-C010781,Cc1c(C(=O)N[C@@H](C)C(=O)O)sc2ccc(F)cc12,[M-H]-,38368,38370,280.04492,33,20.0,Cc1c(C(=O)N[C@@H](C)C(=O)O)sc2c1cc(F)cc2,7 +neg,val,1611,NEG-C010782,Cc1c(C(=O)N[C@@H](C)c2ccc(C(F)(F)F)nc2)cnn1C,[M-H]-,63446,63448,311.11252,15,30.0,Cc1c(C(=O)N[C@@H](C)c2cnc(C(F)(F)F)cc2)cnn1C,4 +neg,val,1612,NEG-C010791,Cc1c(C(=O)Nc2ccc(OC(F)F)nc2)cnn1C1CCOCC1,[M-H]-,133898,133900,351.12742,8,45.0,Cc1c(C(=O)Nc2cnc(OC(F)F)cc2)cnn1C1CCOCC1,7 +neg,val,1613,NEG-C010796,Cc1c(C(=O)Nc2ccccc2)cnn1-c1cccnc1Cl,[M-H]-,118748,118750,311.07051,12,30.0,Cc1c(C(=O)Nc2ccccc2)cnn1-c1cccnc1Cl,7 +neg,val,1614,NEG-C010826,Cc1c(C)c2c(c(C)c1O)CC[C@](C)(C(=O)O)O2,[M-H]-,72719,72721,249.11323,19,30.0,Cc1c(C)c2c(CC[C@](C)(C(=O)O)O2)c(C)c1O,7 +neg,val,1615,NEG-C010830,Cc1c(C)c2ccc(OC(C)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)cc2oc1=O,[M-H]-,375777,375779,447.15616,36,20.0,Cc1c(C)c2c(cc(OC(C)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)cc2)oc1=O,7 +neg,val,1616,NEG-C010836,Cc1c(C2CCCCC2)noc1NS(=O)(=O)c1ccccc1,[M-H]-,142503,142505,319.11219,22,20.0,Cc1c(NS(=O)(=O)c2ccccc2)onc1C1CCCCC1,7 +neg,val,1617,NEG-C010839,Cc1c(CC(=O)N2CCN(CCc3ccccn3)CC2)c(=O)oc2cc(O)c(Cl)cc12,[M-H]-,353147,353149,440.13826,63,20.0,Cc1c(CC(=O)N2CCN(CCc3ccccn3)CC2)c(=O)oc2cc(O)c(Cl)cc12,4 +neg,val,1618,NEG-C010844,Cc1c(CC(=O)N[C@H](CCCCNC(N)=O)C(=O)O)c(=O)oc2cc(O)ccc12,[M-H]-,262538,262540,404.14632,26,20.0,Cc1c(CC(=O)N[C@H](CCCCNC(N)=O)C(=O)O)c(=O)oc2c1ccc(O)c2,4 +neg,val,1619,NEG-C010845,Cc1c(CC(=O)N[C@H](CCCNC(N)=O)C(=O)O)c(=O)oc2c(C)c3occ(C(C)(C)C)c3cc12,[M-H]-,380782,380784,484.20892,6,20.0,Cc1c(CC(=O)N[C@H](CCCNC(N)=O)C(=O)O)c(=O)oc2c(C)c3c(cc12)c(C(C)(C)C)co3,4 +neg,val,1620,NEG-C010864,Cc1c(CNC(=O)c2ccc(C(=O)O)o2)cnn1C,[M-H]-,505557,505559,262.08333,15,20.0,Cc1c(CNC(=O)c2ccc(C(=O)O)o2)cnn1C,4 +neg,val,1621,NEG-C010873,Cc1c(Cc2ccccc2)sc(NC(=O)C(C)(C)C)c1C(N)=O,[M-H]-,475201,475203,329.13292,5,45.0,Cc1c(Cc2ccccc2)sc(NC(=O)C(C)(C)C)c1C(N)=O,7 +neg,val,1622,NEG-C010903,Cc1c(F)cccc1S(=O)(=O)NCCc1cnoc1,[M-H]-,25345,25347,283.05581,15,20.0,Cc1c(F)cccc1S(=O)(=O)NCCc1conc1,7 +neg,val,1623,NEG-C010905,Cc1c(NC(=O)C(C)N2CCCC(C(C)O)C2)cccc1[N+](=O)[O-],[M-H]-,194624,194626,334.17723,7,20.0,Cc1c(NC(=O)C(C)N2CCCC(C(C)O)C2)cccc1[N+](=O)[O-],7 +neg,val,1624,NEG-C010917,Cc1c(NC(=O)c2cc(C#N)cc(N(C)C)c2)n[nH]c1C1CC1,[M-H]-,176759,176761,308.15168,25,60.0,Cc1c(C2CC2)[nH]nc1NC(=O)c1cc(N(C)C)cc(C#N)c1,7 +neg,val,1625,NEG-C010923,Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cn(C)c(=O)c(Nc2ccc(C(=O)N3CCOCC3)cc2)n1,[M-H]-,498869,498871,578.27728,50,20.0,Cc1c(-c2cn(C)c(=O)c(Nc3ccc(C(=O)N4CCOCC4)cc3)n2)cccc1NC(=O)c1ccc(C(C)(C)C)cc1,4 +neg,val,1626,NEG-C010924,Cc1c(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)n[nH]c1C1CC1,[M-H]-,475686,475688,373.13399,44,45.0,Cc1c(C2CC2)[nH]nc1NC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,7 +neg,val,1627,NEG-C010926,Cc1c(NC(=O)c2cccc(Cl)c2)cccc1NC(=O)C1CC1,[M-H]-,528413,528415,327.09058,16,20.0,Cc1c(NC(=O)c2cccc(Cl)c2)cccc1NC(=O)C1CC1,7 +neg,val,1628,NEG-C010949,Cc1c(OCC(=O)N2CCN(c3ccccc3)CC2)c(=O)ccn1C,[M-H]-,262161,262163,340.16667,4,20.0,Cc1c(OCC(=O)N2CCN(c3ccccc3)CC2)c(=O)ccn1C,3 +neg,val,1629,NEG-C010956,Cc1c(OCc2cccc(-c3ccc(C(=O)O)cc3)c2)cc2c(c1C)C(=O)C(C1CCCC1)C2,[M-H]-,405767,405769,453.20713,3,45.0,Cc1c(OCc2cc(-c3ccc(C(=O)O)cc3)ccc2)cc2CC(C3CCCC3)C(=O)c2c1C,3 +neg,val,1630,NEG-C010957,Cc1c(S(=O)(=O)N2CCc3sccc3C2C(=O)O)cnn1C,[M-H]-,507569,507571,340.04312,10,60.0,Cc1c(S(=O)(=O)N2CCc3c(ccs3)C2C(=O)O)cnn1C,4 +neg,val,1631,NEG-C010962,Cc1c([C@@H]2[C@@H](C(=O)O)CC(=O)N2C2CC2)cnn1C,[M-H]-,47017,47019,262.11971,8,60.0,Cc1c([C@@H]2[C@@H](C(=O)O)CC(=O)N2C2CC2)cnn1C,7 +neg,val,1632,NEG-C010969,Cc1c[nH]c(=O)n1-c1cccc(C(=O)O)c1,[M-H]-,10616,10618,217.06187,7,20.0,Cc1c[nH]c(=O)n1-c1cccc(C(=O)O)c1,4 +neg,val,1633,NEG-C010975,Cc1cc(-c2c(C)sc(C)c2S(=O)(=O)NCCc2ccc(Cl)cc2)n[nH]1,[M-H]-,216198,216200,408.06127,18,60.0,Cc1cc(-c2c(C)sc(C)c2S(=O)(=O)NCCc2ccc(Cl)cc2)n[nH]1,7 +neg,val,1634,NEG-C010977,Cc1cc(-c2cc(C(=O)NCc3cccc(C4(C)NC(=O)NC4=O)c3)c3c(C)noc3n2)c(C)o1,[M-H]-,375244,375246,472.16264,33,20.0,Cc1cc(-c2cc(C(=O)NCc3cc(C4(C)NC(=O)NC4=O)ccc3)c3c(C)noc3n2)c(C)o1,4 +neg,val,1635,NEG-C010986,Cc1cc(-c2ccncc2)nn1CCNC(=O)CN(C)S(C)(=O)=O,[M-H]-,109186,109188,350.12923,6,20.0,Cc1cc(-c2ccncc2)nn1CCNC(=O)CN(C)S(C)(=O)=O,7 +neg,val,1636,NEG-C010996,Cc1cc(-c2nn3c(-c4oc5ccccc5c4C)nnc3s2)no1,[M-H]-,116699,116701,336.05607,5,20.0,Cc1cc(-c2nn3c(-c4oc5ccccc5c4C)nnc3s2)no1,3 +neg,val,1637,NEG-C011009,Cc1cc(/C(=C\Nc2ccc(Cl)cc2)C(=O)Nc2ccc(Cl)cc2)on1,[M-H]-,239762,239764,386.04686,8,30.0,Cc1noc(/C(=C\Nc2ccc(Cl)cc2)C(=O)Nc2ccc(Cl)cc2)c1,7 +neg,val,1638,NEG-C011026,Cc1cc(=O)c(C(=O)O)n[nH]1,[M-H]-,429842,429844,153.03057,3,15.0,Cc1cc(=O)c(C(=O)O)n[nH]1,7 +neg,val,1639,NEG-C011040,Cc1cc(=O)n(CC(=O)NCc2ccc(-c3ccoc3)nc2)cn1,[M-H]-,165142,165144,323.11496,16,30.0,Cc1cc(=O)n(CC(=O)NCc2ccc(-c3ccoc3)nc2)cn1,4 +neg,val,1640,NEG-C011050,Cc1cc(=O)nc(N2CCC(NC(=O)Cc3cccs3)CC2)[nH]1,[M-H]-,143414,143416,331.12342,49,20.0,Cc1cc(=O)nc(N2CCC(NC(=O)Cc3cccs3)CC2)[nH]1,4 +neg,val,1641,NEG-C011054,Cc1cc(=O)nc(SCC(=O)Nc2ccccc2C#N)[nH]1,[M-H]-,509156,509158,299.06082,26,60.0,Cc1cc(=O)nc(SCC(=O)Nc2ccccc2C#N)[nH]1,4 +neg,val,1642,NEG-C011057,Cc1cc(=O)oc(C)c1C(=O)Nc1ccccc1C(=O)N1CCCC1,[M-H]-,252990,252992,339.13503,82,20.0,Cc1cc(=O)oc(C)c1C(=O)Nc1ccccc1C(=O)N1CCCC1,7 +neg,val,1643,NEG-C011070,Cc1cc(=O)oc2cc(NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)ccc12,[M-H]-,404381,404383,600.31512,3,60.0,Cc1cc(=O)oc2c1ccc(NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)c2,5 +neg,val,1644,NEG-C011076,Cc1cc(=O)oc2cc(OC(C)C)c(CCC(=O)NCCc3c[nH]c4ccccc34)cc12,[M-H]-,386242,386244,431.19763,32,20.0,Cc1cc(=O)oc2c1cc(CCC(=O)NCCc1c[nH]c3ccccc13)c(OC(C)C)c2,4 +neg,val,1645,NEG-C011092,Cc1cc(C(=O)N(CC(=O)O)CC2CC2)c(C)s1,[M-H]-,47709,47711,266.08564,96,20.0,Cc1cc(C(=O)N(CC(=O)O)CC2CC2)c(C)s1,7 +neg,val,1646,NEG-C011093,Cc1cc(C(=O)N(CCC(=O)O)CC2CCCO2)ncn1,[M-H]-,455002,455004,292.13028,13,60.0,Cc1cc(C(=O)N(CCC(=O)O)CC2CCCO2)ncn1,4 +neg,val,1647,NEG-C011096,Cc1cc(C(=O)N/N=C/c2coc3c(Cl)cc(Cl)cc3c2=O)cs1,[M-H]-,115757,115759,378.97164,8,20.0,Cc1cc(C(=O)N/N=C/c2coc3c(cc(Cl)cc3Cl)c2=O)cs1,4 +neg,val,1648,NEG-C011099,Cc1cc(C(=O)N2CCC(CCC(=O)O)CC2)ccn1,[M-H]-,105737,105739,275.14012,7,60.0,Cc1nccc(C(=O)N2CCC(CCC(=O)O)CC2)c1,4 +neg,val,1649,NEG-C011101,Cc1cc(C(=O)N2CCC(F)(c3cccc(C(F)(F)F)c3)C2)nc2[nH]c(=O)[nH]c(=O)c12,[M-H]-,275290,275292,435.10858,71,20.0,Cc1c2c(=O)[nH]c(=O)[nH]c2nc(C(=O)N2CCC(F)(c3cc(C(F)(F)F)ccc3)C2)c1,7 +neg,val,1650,NEG-C011103,Cc1cc(C(=O)N2CCC(S(N)(=O)=O)C2)c2[nH]ncc2c1,[M-H]-,46045,46047,307.08704,23,60.0,Cc1cc(C(=O)N2CCC(S(N)(=O)=O)C2)c2[nH]ncc2c1,7 +neg,val,1651,NEG-C011110,Cc1cc(C(=O)N2CCCN(CC(=O)O)CC2)ccc1F,[M-H]-,102432,102434,293.1307,20,30.0,Cc1c(F)ccc(C(=O)N2CCCN(CC(=O)O)CC2)c1,7 +neg,val,1652,NEG-C011117,Cc1cc(C(=O)N2CC[S+]([O-])CC2)cc(C)c1OCC(=O)O,[M-H]-,105007,105009,324.09112,13,15.0,Cc1cc(C(=O)N2CC[S+]([O-])CC2)cc(C)c1OCC(=O)O,4 +neg,val,1653,NEG-C011123,Cc1cc(C(=O)NC(C)(Cn2cccn2)C(N)=O)ccc1Cl,[M-H]-,95331,95333,319.09673,28,30.0,Cc1c(Cl)ccc(C(=O)NC(C)(Cn2cccn2)C(N)=O)c1,7 +neg,val,1654,NEG-C011129,Cc1cc(C(=O)NC2CC3(CCN(C)CC3)Oc3ccccc32)c2c(C)[nH]nc2n1,[M-H]-,492896,492898,404.2092,21,20.0,Cc1nc2n[nH]c(C)c2c(C(=O)NC2CC3(CCN(C)CC3)Oc3ccccc32)c1,4 +neg,val,1655,NEG-C011143,Cc1cc(C(=O)NCC2(C(=O)O)CCOCC2)c(C)o1,[M-H]-,510902,510904,280.11905,28,20.0,Cc1cc(C(=O)NCC2(C(=O)O)CCOCC2)c(C)o1,7 +neg,val,1656,NEG-C011159,Cc1cc(C(=O)NCc2nncn2C(C)C)n(C)n1,[M-H]-,31746,31748,261.14693,16,20.0,Cc1nn(C)c(C(=O)NCc2nncn2C(C)C)c1,4 +neg,val,1657,NEG-C011161,Cc1cc(C(=O)NNC(=S)NC(C)c2ccccc2)cs1,[M-H]-,97153,97155,318.07403,22,20.0,Cc1cc(C(=O)NNC(=S)NC(C)c2ccccc2)cs1,7 +neg,val,1658,NEG-C011175,Cc1cc(C(=O)Nc2ccc3oc(C(=O)O)cc3c2)on1,[M-H]-,508797,508799,285.05169,12,60.0,Cc1noc(C(=O)Nc2cc3c(cc2)oc(C(=O)O)c3)c1,7 +neg,val,1659,NEG-C011176,Cc1cc(C(=O)Nc2cccc(-c3ccn[nH]3)c2)nc(C2CC2)n1,[M-H]-,528731,528733,318.13603,6,60.0,Cc1cc(C(=O)Nc2cccc(-c3ccn[nH]3)c2)nc(C2CC2)n1,11 +neg,val,1660,NEG-C011178,Cc1cc(C(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)on1,[M-H]-,532429,532431,388.09145,3,20.0,Cc1noc(C(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)c1,7 +neg,val,1661,NEG-C011185,Cc1cc(C(=O)Nc2nn(C)c3c2CC(C)C(=O)N3)c(C)o1,[M-H]-,100609,100611,301.13061,11,60.0,Cc1cc(C(=O)Nc2nn(C)c3c2CC(C)C(=O)N3)c(C)o1,14 +neg,val,1662,NEG-C011186,Cc1cc(C(=O)Nc2sc3c(c2C(N)=O)CCN(C(C)C)C3)no1,[M-H]-,144038,144040,347.11834,24,20.0,Cc1cc(C(=O)Nc2sc3c(c2C(N)=O)CCN(C(C)C)C3)no1,7 +neg,val,1663,NEG-C011188,Cc1cc(C(=O)O)c(C(F)(F)F)o1,[M-H]-,501374,501376,193.0118,24,15.0,Cc1cc(C(=O)O)c(C(F)(F)F)o1,4 +neg,val,1664,NEG-C011195,Cc1cc(C(=O)O)c2ccc(F)cc2n1,[M-H]-,20010,20012,204.04663,10,15.0,Cc1cc(C(=O)O)c2ccc(F)cc2n1,4 +neg,val,1665,NEG-C011206,Cc1cc(C(=O)O)ccc1O,[M-H]-,438548,438550,151.04007,6,20.0,Cc1c(O)ccc(C(=O)O)c1,4 +neg,val,1666,NEG-C011216,Cc1cc(C(=O)OCC(=O)Nc2ccc3c(c2)OCO3)n[nH]1,[M-H]-,59630,59632,302.07825,24,15.0,Cc1cc(C(=O)OCC(=O)Nc2ccc3c(c2)OCO3)n[nH]1,6 +neg,val,1667,NEG-C011219,Cc1cc(C(C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)c1cc(I)cc(I)c1O,[M-H]-,327928,327930,660.8449,15,45.0,Cc1cc(C(C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)c1c(O)c(I)cc(I)c1,15 +neg,val,1668,NEG-C011237,Cc1cc(C(F)F)c2c(C)nn(CC(=O)O)c2n1,[M-H]-,11283,11285,254.07466,11,20.0,Cc1cc(C(F)F)c2c(C)nn(CC(=O)O)c2n1,7 +neg,val,1669,NEG-C011243,Cc1cc(C(F)F)nn1CC(=O)Nc1ncc(Br)s1,[M-H]-,8741,8743,348.95757,8,30.0,Cc1cc(C(F)F)nn1CC(=O)Nc1ncc(Br)s1,7 +neg,val,1670,NEG-C011250,Cc1cc(C)c(-c2csc(NC(=O)c3ccccc3)n2)c(C)c1,[M-H]-,478459,478461,321.10671,19,20.0,Cc1cc(C)c(-c2csc(NC(=O)c3ccccc3)n2)c(C)c1,4 +neg,val,1671,NEG-C011256,Cc1cc(C)c(/C=N/NC(=O)c2csc3ccccc23)c(C)c1,[M-H]-,478475,478477,321.10671,12,20.0,Cc1cc(C)c(/C=N/NC(=O)c2csc3ccccc23)c(C)c1,7 +neg,val,1672,NEG-C011257,Cc1cc(C)c(C#N)c(SCC(=O)Nc2nccs2)n1,[M-H]-,38884,38886,303.03798,26,20.0,Cc1cc(C)c(C#N)c(SCC(=O)Nc2nccs2)n1,4 +neg,val,1673,NEG-C011259,Cc1cc(C)c(C(=O)CSc2nnc(-c3ccc(Cl)cc3Cl)n2N)c(C)c1,[M-H]-,244673,244675,419.05056,17,60.0,Cc1cc(C)c(C(=O)CSc2nnc(-c3c(Cl)cc(Cl)cc3)n2N)c(C)c1,4 +neg,val,1674,NEG-C011263,Cc1cc(C)c(C(=O)N2CCC(O)(c3ccc(Cl)cc3)CC2)c(=O)[nH]1,[M-H]-,534340,534342,359.11679,3,20.0,Cc1cc(C)c(C(=O)N2CCC(O)(c3ccc(Cl)cc3)CC2)c(=O)[nH]1,1 +neg,val,1675,NEG-C011272,Cc1cc(C)c(C)c(S(=O)(=O)N2CCc3nc[nH]c3C2)c1C,[M-H]-,520014,520016,318.12817,6,20.0,Cc1cc(C)c(C)c(S(=O)(=O)N2CCc3nc[nH]c3C2)c1C,6 +neg,val,1676,NEG-C011273,Cc1cc(C)c(C)c(S(=O)(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)c1C,[M-H]-,317862,317864,399.1384,8,60.0,Cc1cc(C)c(C)c(S(=O)(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)c1C,7 +neg,val,1677,NEG-C011274,Cc1cc(C)c(C)c(S(=O)(=O)NC(Cc2ccccc2)C(=O)O)c1C,[M-H]-,263515,263517,360.1275,8,20.0,Cc1cc(C)c(C)c(S(=O)(=O)NC(Cc2ccccc2)C(=O)O)c1C,7 +neg,val,1678,NEG-C011280,Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccc3ncsc3c2)c1C,[M-H]-,523798,523800,345.07369,23,45.0,Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccc3ncsc3c2)c1C,7 +neg,val,1679,NEG-C011286,Cc1cc(C)c(N2CC(C(=O)NCc3ccnc(-n4ccnc4)c3)CC2=O)c(C)c1,[M-H]-,355101,355103,402.19355,7,20.0,Cc1cc(C)c(N2CC(C(=O)NCc3cc(-n4ccnc4)ncc3)CC2=O)c(C)c1,4 +neg,val,1680,NEG-C011295,Cc1cc(C)c(NC(=O)Cn2c(C)nc3onc(C)c3c2=O)c(C)c1,[M-H]-,219079,219081,339.14626,111,20.0,Cc1cc(C)c(NC(=O)Cn2c(C)nc3onc(C)c3c2=O)c(C)c1,7 +neg,val,1681,NEG-C011297,Cc1cc(C)c(NC(=O)c2cc3ccccc3nc2N)c(C)c1,[M-H]-,479111,479113,304.14554,37,20.0,Cc1cc(C)c(NC(=O)c2cc3ccccc3nc2N)c(C)c1,7 +neg,val,1682,NEG-C011300,Cc1cc(C)c(O)c(NC(=S)NC(=O)c2ccc3c(c2)OCO3)c1,[M-H]-,164816,164818,343.0758,10,20.0,Cc1cc(C)c(O)c(NC(=S)NC(=O)c2ccc3c(c2)OCO3)c1,4 +neg,val,1683,NEG-C011312,Cc1cc(C)c(S(=O)(=O)Nc2ccc3c(c2)N(C(=O)C(C)C)CCC3)cc1C,[M-H]-,343072,343074,399.17479,40,60.0,Cc1cc(C)c(S(=O)(=O)Nc2ccc3c(c2)N(C(=O)C(C)C)CCC3)cc1C,5 +neg,val,1684,NEG-C011315,Cc1cc(C)c(S(=O)(=O)Nc2nc3c(C)cccc3s2)c(C)c1,[M-H]-,523789,523791,345.07369,13,20.0,Cc1cc(C)c(S(=O)(=O)Nc2nc3c(C)cccc3s2)c(C)c1,7 +neg,val,1685,NEG-C011323,Cc1cc(C)c2c(N)c(C(=O)NN3CC(=O)N(c4ccccc4F)CC3=O)sc2n1,[M-H]-,277689,277691,426.10416,17,30.0,Cc1cc(C)c2c(N)c(C(=O)NN3CC(=O)N(c4ccccc4F)CC3=O)sc2n1,4 +neg,val,1686,NEG-C011357,Cc1cc(C)cc(NC(=O)CN2CCC(C(=O)NCCc3c[nH]c4ccccc34)CC2)c1,[M-H]-,388151,388153,431.24525,11,45.0,Cc1cc(C)cc(NC(=O)CN2CCC(C(=O)NCCc3c[nH]c4ccccc34)CC2)c1,5 +neg,val,1687,NEG-C011359,Cc1cc(C)cc(NC(=O)CSc2c[nH]c3ccccc23)c1,[M-H]-,211113,211115,309.10671,14,20.0,Cc1cc(C)cc(NC(=O)CSc2c[nH]c3ccccc23)c1,7 +neg,val,1688,NEG-C011364,Cc1cc(C)cc(NC(=O)Cn2c(C)cc(-c3nnc(C)o3)c2C)c1,[M-H]-,260029,260031,337.167,13,60.0,Cc1cc(C)cc(NC(=O)Cn2c(C)cc(-c3nnc(C)o3)c2C)c1,7 +neg,val,1689,NEG-C011367,Cc1cc(C)cc(NC(=O)N2CCCC(COc3ccncc3)C2)c1,[M-H]-,294928,294930,338.1874,3,60.0,Cc1cc(C)cc(NC(=O)N2CCCC(COc3ccncc3)C2)c1,5 +neg,val,1690,NEG-C011370,Cc1cc(C)cc(NC(=O)c2ccc(NC(=O)c3ccco3)cc2)c1,[M-H]-,277888,277890,333.12447,13,20.0,Cc1cc(C)cc(NC(=O)c2ccc(NC(=O)c3ccco3)cc2)c1,7 +neg,val,1691,NEG-C011372,Cc1cc(C)cc(NC(=O)c2cnn3c2NC(C(=O)O)=CC3c2ccc(F)cc2F)c1,[M-H]-,329063,329065,423.12742,7,20.0,Cc1cc(C)cc(NC(=O)c2c3NC(C(=O)O)=CC(c4c(F)cc(F)cc4)n3nc2)c1,7 +neg,val,1692,NEG-C011384,Cc1cc(C)cc(OCC(=O)Nc2sc3c(c2C#N)CCCC3)c1,[M-H]-,534014,534016,339.11727,11,60.0,Cc1cc(C)cc(OCC(=O)Nc2sc3c(c2C#N)CCCC3)c1,4 +neg,val,1693,NEG-C011395,Cc1cc(C)n(-c2ccc(N3CCCC(C(=O)O)C3)nn2)n1,[M-H]-,103879,103881,300.1466,5,60.0,Cc1cc(C)n(-c2ccc(N3CCCC(C(=O)O)C3)nn2)n1,4 +neg,val,1694,NEG-C011400,Cc1cc(C)n(-c2ccc(NC(=O)c3cnn(C(C)(C)C)c3C(F)(F)F)cn2)n1,[M-H]-,534359,534361,405.16562,11,30.0,Cc1nn(-c2ncc(NC(=O)c3c(C(F)(F)F)n(C(C)(C)C)nc3)cc2)c(C)c1,7 +neg,val,1695,NEG-C011401,Cc1cc(C)n(-c2ccc(NCCNC(=O)c3cccs3)nn2)n1,[M-H]-,518443,518445,341.119,7,30.0,Cc1cc(C)n(-c2ccc(NCCNC(=O)c3cccs3)nn2)n1,7 +neg,val,1696,NEG-C011402,Cc1cc(C)n(-c2nc(-c3ccccc3)cc(=O)n2CC(=O)Nc2ccc3c(c2)OCO3)n1,[M-H]-,363258,363260,442.15208,4,15.0,Cc1cc(C)n(-c2nc(-c3ccccc3)cc(=O)n2CC(=O)Nc2ccc3c(c2)OCO3)n1,7 +neg,val,1697,NEG-C011405,Cc1cc(C)n(C(CNS(=O)(=O)c2ccc(-c3coc(C)n3)cc2)c2cccs2)n1,[M-H]-,313906,313908,441.10606,7,60.0,Cc1nn(C(CNS(=O)(=O)c2ccc(-c3coc(C)n3)cc2)c2cccs2)c(C)c1,4 +neg,val,1698,NEG-C011406,Cc1cc(C)n(CC(=O)N2N=C(C(F)F)CC2(O)C(F)F)n1,[M-H]-,26539,26541,321.09801,9,30.0,Cc1cc(C)n(CC(=O)N2N=C(C(F)F)CC2(O)C(F)F)n1,7 +neg,val,1699,NEG-C011422,Cc1cc(C)n(NC(=S)NC(=O)CC(C)C)c(=O)c1C#N,[M-H]-,72143,72145,305.10777,27,20.0,Cc1c(C#N)c(=O)n(NC(=S)NC(=O)CC(C)C)c(C)c1,12 +neg,val,1700,NEG-C011428,Cc1cc(C)n2nc(SCC(=O)Nc3ccc(Cl)cc3)nc2n1,[M-H]-,87154,87156,346.05348,23,20.0,Cc1cc(C)n2nc(SCC(=O)Nc3ccc(Cl)cc3)nc2n1,7 +neg,val,1701,NEG-C011437,Cc1cc(C)nc(NS(=O)(=O)c2ccc(Nc3nc(-c4c(C)nc5sccn45)cs3)cc2)n1,[M-H]-,307551,307553,496.06896,20,30.0,Cc1cc(C)nc(NS(=O)(=O)c2ccc(Nc3nc(-c4c(C)nc5sccn45)cs3)cc2)n1,4 +neg,val,1702,NEG-C011451,Cc1cc(CC(=O)N[C@@H]2CC(Cn3ccnc3-c3ccccc3)C[C@H]2O)n[nH]1,[M-H]-,320492,320494,378.19355,4,60.0,Cc1cc(CC(=O)N[C@@H]2CC(Cn3ccnc3-c3ccccc3)C[C@H]2O)n[nH]1,7 +neg,val,1703,NEG-C011455,Cc1cc(CN2CCC(c3c[nH]c4ccccc34)CC2)oc1C(=O)O,[M-H]-,483066,483068,337.15577,64,20.0,Cc1c(C(=O)O)oc(CN2CCC(c3c[nH]c4ccccc34)CC2)c1,4 +neg,val,1704,NEG-C011467,Cc1cc(CS(=O)(=O)N2CCN(S(C)(=O)=O)[C@@H](C)C2)on1,[M-H]-,448509,448511,336.06934,49,60.0,Cc1noc(CS(=O)(=O)N2CCN(S(C)(=O)=O)[C@@H](C)C2)c1,7 +neg,val,1705,NEG-C011477,Cc1cc(Cl)cc2sc(NCCN3CCOCC3)nc12,[M-H]-,70953,70955,310.07864,3,60.0,Cc1cc(Cl)cc2sc(NCCN3CCOCC3)nc12,3 +neg,val,1706,NEG-C011478,Cc1cc(Cl)ccc1C(=O)NC(C)CC(=O)O,[M-H]-,26330,26332,254.05895,5,20.0,Cc1c(C(=O)NC(C)CC(=O)O)ccc(Cl)c1,3 +neg,val,1707,NEG-C011484,Cc1cc(Cl)ccc1OC(C)C(=O)Nc1nnc(-c2cccs2)s1,[M-H]-,120032,120034,378.01432,24,45.0,Cc1cc(Cl)ccc1OC(C)C(=O)Nc1nnc(-c2cccs2)s1,7 +neg,val,1708,NEG-C011487,Cc1cc(Cl)ccc1OCC(=O)Nc1nonc1-c1ccccc1,[M-H]-,158822,158824,342.06509,23,20.0,Cc1cc(Cl)ccc1OCC(=O)Nc1nonc1-c1ccccc1,7 +neg,val,1709,NEG-C011490,Cc1cc(Cl)ccc1OCCCC(=O)Nc1ccc(F)cc1F,[M-H]-,163238,163240,338.07649,9,15.0,Cc1cc(Cl)ccc1OCCCC(=O)Nc1ccc(F)cc1F,4 +neg,val,1710,NEG-C011493,Cc1cc(Cl)ccc1S(=O)(=O)N1CCc2onc(C(=O)O)c2C1,[M-H]-,58969,58971,355.01609,88,20.0,Cc1c(S(=O)(=O)N2CCc3c(C2)c(C(=O)O)no3)ccc(Cl)c1,4 +neg,val,1711,NEG-C011499,Cc1cc(F)c(C(=O)O)cc1-n1cnc(C2CC2)c1,[M-H]-,59394,59396,259.08883,22,60.0,Cc1cc(F)c(C(=O)O)cc1-n1cnc(C2CC2)c1,4 +neg,val,1712,NEG-C011502,Cc1cc(F)c(S(=O)(=O)NC2CCCCNC2=O)cc1F,[M-H]-,45033,45035,317.07769,9,30.0,Cc1cc(F)c(S(=O)(=O)NC2CCCCNC2=O)cc1F,4 +neg,val,1713,NEG-C011504,Cc1cc(F)c2ncc(C(=O)O)cc2c1,[M-H]-,20032,20034,204.04663,19,20.0,Cc1cc2cc(C(=O)O)cnc2c(F)c1,3 +neg,val,1714,NEG-C011534,Cc1cc(F)ccc1[C@@H](C)NC(=O)Nc1ccc(C(=O)N(C)C)cn1,[M-H]-,220610,220612,343.15758,7,15.0,Cc1c([C@@H](C)NC(=O)Nc2ncc(C(=O)N(C)C)cc2)ccc(F)c1,4 +neg,val,1715,NEG-C011538,Cc1cc(N(C)C)ccc1-c1nc2ccc(-c3nc4ccc(N5CCN(C)CC5)cc4[nH]3)cc2[nH]1,[M-H]-,399132,399134,464.25682,15,20.0,Cc1c(-c2nc3c(cc(-c4nc5c(cc(N6CCN(C)CC6)cc5)[nH]4)cc3)[nH]2)ccc(N(C)C)c1,4 +neg,val,1716,NEG-C011545,Cc1cc(N2CCC(C(=O)NC(C)(C)C)C2)n2ncnc2n1,[M-H]-,111371,111373,301.17823,5,20.0,Cc1cc(N2CCC(C(=O)NC(C)(C)C)C2)n2ncnc2n1,4 +neg,val,1717,NEG-C011554,Cc1cc(N2CCN(c3ccc(C(=O)Nc4ccc(F)cc4)cc3)CC2)ccc1OC[C@@H]1CO[C@@](Cn2cncn2)(c2ccc(F)cc2F)C1,[M-H]-,417690,417692,681.28065,3,45.0,Cc1c(OC[C@@H]2CO[C@@](Cn3cncn3)(c3c(F)cc(F)cc3)C2)ccc(N2CCN(c3ccc(C(=O)Nc4ccc(F)cc4)cc3)CC2)c1,2 +neg,val,1718,NEG-C011556,Cc1cc(N2CCOCC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12,[M-H]-,494932,494934,478.16514,31,20.0,Cc1c2nc(-c3c(NC[C@@H](O)c4cc(Cl)ccc4)cc[nH]c3=O)[nH]c2cc(N2CCOCC2)c1,4 +neg,val,1719,NEG-C011563,Cc1cc(NC(=O)C(C)n2nc(-c3ccc(F)cc3)ccc2=O)on1,[M-H]-,162044,162046,341.10554,36,20.0,Cc1cc(NC(=O)C(C)n2nc(-c3ccc(F)cc3)ccc2=O)on1,4 +neg,val,1720,NEG-C011570,Cc1cc(NC(=O)C2CCN(C(=O)c3ccccc3F)CC2)no1,[M-H]-,171037,171039,330.12594,13,20.0,Cc1cc(NC(=O)C2CCN(C(=O)c3ccccc3F)CC2)no1,4 +neg,val,1721,NEG-C011580,Cc1cc(NC(=O)CN2CCc3[nH]c4c(C)c(C)ccc4c(=O)c3C2)ccc1F,[M-H]-,353285,353287,392.17798,10,20.0,Cc1c(F)ccc(NC(=O)CN2CCc3c(C2)c(=O)c2c([nH]3)c(C)c(C)cc2)c1,7 +neg,val,1722,NEG-C011581,Cc1cc(NC(=O)CNC2CCCC23CCOCC3)n(-c2ccc(F)cc2)n1,[M-H]-,543464,543466,385.20453,18,20.0,Cc1nn(-c2ccc(F)cc2)c(NC(=O)CNC2CCCC23CCOCC3)c1,5 +neg,val,1723,NEG-C011582,Cc1cc(NC(=O)CNc2ccc(F)c(C(N)=O)c2)no1,[M-H]-,40198,40200,291.08989,9,20.0,Cc1cc(NC(=O)CNc2ccc(F)c(C(N)=O)c2)no1,7 +neg,val,1724,NEG-C011602,Cc1cc(NC(=O)N2CCCC(O)(C(F)(F)F)CC2)n(C)n1,[M-H]-,452452,452454,319.13873,11,30.0,Cc1nn(C)c(NC(=O)N2CCCC(O)(C(F)(F)F)CC2)c1,7 +neg,val,1725,NEG-C011606,Cc1cc(NC(=O)NC2(C)CCS(=O)(=O)C2)nn1-c1ccccc1,[M-H]-,143833,143835,347.11834,24,20.0,Cc1cc(NC(=O)NC2(C)CCS(=O)(=O)C2)nn1-c1ccccc1,4 +neg,val,1726,NEG-C011607,Cc1cc(NC(=O)NC2C3CCOC3C23CCCC3)cn2ccnc12,[M-H]-,264917,264919,339.18265,36,20.0,Cc1cc(NC(=O)NC2C3CCOC3C23CCCC3)cn2ccnc12,4 +neg,val,1727,NEG-C011614,Cc1cc(NC(=O)Nc2ccc(Cn3ccnc3)cc2)nn1C,[M-H]-,518231,518233,309.14693,13,15.0,Cc1cc(NC(=O)Nc2ccc(Cn3ccnc3)cc2)nn1C,4 +neg,val,1728,NEG-C011630,Cc1cc(NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)n(C)n1,[M-H]-,72428,72430,321.10269,13,20.0,Cc1cc(NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)n(C)n1,7 +neg,val,1729,NEG-C011631,Cc1cc(NC(=O)c2ccc3c(c2)OCCO3)n(C(C)C)n1,[M-H]-,138539,138541,300.13537,15,45.0,Cc1cc(NC(=O)c2ccc3c(c2)OCCO3)n(C(C)C)n1,3 +neg,val,1730,NEG-C011638,Cc1cc(NC(=O)c2ccccc2C(F)(F)F)ccc1N1CCCCC1=O,[M-H]-,537971,537973,375.13259,9,20.0,Cc1cc(NC(=O)c2ccccc2C(F)(F)F)ccc1N1CCCCC1=O,4 +neg,val,1731,NEG-C011643,Cc1cc(NC(=O)c2ccco2)sc1C(=O)NC(C(=O)Nc1cn[nH]c1)c1ccccc1,[M-H]-,330755,330757,448.1085,10,20.0,Cc1c(C(=O)NC(C(=O)Nc2c[nH]nc2)c2ccccc2)sc(NC(=O)c2ccco2)c1,7 +neg,val,1732,NEG-C011648,Cc1cc(NC(=O)c2cncc(-c3cnn(C)c3)c2)ccn1,[M-H]-,124604,124606,292.12038,14,20.0,Cc1nccc(NC(=O)c2cncc(-c3cn(C)nc3)c2)c1,7 +neg,val,1733,NEG-C011652,Cc1cc(NC(=O)c2sc3nc(C)c(C)c(C)c3c2N)no1,[M-H]-,94147,94149,315.09212,14,45.0,Cc1cc(NC(=O)c2sc3nc(C)c(C)c(C)c3c2N)no1,8 +neg,val,1734,NEG-C011656,Cc1cc(NC2CN(c3nnc(C)s3)C2)nc(C2CC2)n1,[M-H]-,510617,510619,301.12409,10,20.0,Cc1cc(NC2CN(c3nnc(C)s3)C2)nc(C2CC2)n1,4 +neg,val,1735,NEG-C011659,Cc1cc(NC[C@H]2CC[C@@H](c3nc(C4CC4)n[nH]3)O2)c(C#N)cn1,[M-H]-,525072,525074,323.16258,22,60.0,Cc1cc(NC[C@H]2CC[C@@H](c3nc(C4CC4)n[nH]3)O2)c(C#N)cn1,4 +neg,val,1736,NEG-C011661,Cc1cc(NCc2ccc(C(F)(F)F)cc2)n2ncnc2n1,[M-H]-,57722,57724,306.0972,110,20.0,Cc1nc2ncnn2c(NCc2ccc(C(F)(F)F)cc2)c1,7 +neg,val,1737,NEG-C011669,Cc1cc(NS(=O)(=O)c2ccc(NC(=O)C3CC3)cc2)no1,[M-H]-,64330,64332,320.07105,9,60.0,Cc1cc(NS(=O)(=O)c2ccc(NC(=O)C3CC3)cc2)no1,7 +neg,val,1738,NEG-C011671,Cc1cc(NS(=O)(=O)c2cnn(-c3ccccc3)c2)cc(C(=O)O)c1,[M-H]-,466208,466210,356.07105,116,20.0,Cc1cc(C(=O)O)cc(NS(=O)(=O)c2cn(-c3ccccc3)nc2)c1,4 +neg,val,1739,NEG-C011672,Cc1cc(NS(=O)(=O)c2cnn(C)c2)n(-c2ccccc2)n1,[M-H]-,64454,64456,316.08737,6,60.0,Cc1nn(-c2ccccc2)c(NS(=O)(=O)c2cn(C)nc2)c1,4 +neg,val,1740,NEG-C011673,Cc1cc(N[C@H]2CCC(=O)N[C@@H]2c2ccccc2)ncc1C#N,[M-H]-,211293,211295,305.14078,31,20.0,Cc1cc(N[C@H]2CCC(=O)N[C@@H]2c2ccccc2)ncc1C#N,7 +neg,val,1741,NEG-C011688,Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1,[M-H]-,497554,497556,556.21546,25,60.0,Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1,7 +neg,val,1742,NEG-C011703,Cc1cc(O)c2c(C)c(CC(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)c(=O)oc2c1,[M-H]-,545050,545052,410.12453,150,20.0,Cc1cc(O)c2c(C)c(CC(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)c(=O)oc2c1,7 +neg,val,1743,NEG-C011706,Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O,[M-H]-,81644,81646,269.04555,6,20.0,Cc1cc2c(C(=O)c3c(cc(O)cc3O)C2=O)c(O)c1,11 +neg,val,1744,NEG-C011714,Cc1cc(O)cc(C)c1C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O,[M-H]-,550927,550929,430.166,27,60.0,Cc1cc(O)cc(C)c1C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O,4 +neg,val,1745,NEG-C011716,Cc1cc(O)cc(O)c1C(=O)OCC(O)C(O)CO,[M-H]-,29977,29979,271.08233,130,20.0,Cc1cc(O)cc(O)c1C(=O)OCC(O)C(O)CO,4 +neg,val,1746,NEG-C011728,Cc1cc(OC2CN(C(=O)Cc3ccsc3)C2)n2ncnc2n1,[M-H]-,91276,91278,328.08737,6,60.0,Cc1cc(OC2CN(C(=O)Cc3ccsc3)C2)n2ncnc2n1,4 +neg,val,1747,NEG-C011733,Cc1cc(OCC(=O)NCCNC(=O)c2cnccn2)ccc1Cl,[M-H]-,517146,517148,347.09164,19,20.0,Cc1cc(OCC(=O)NCCNC(=O)c2cnccn2)ccc1Cl,4 +neg,val,1748,NEG-C011740,Cc1cc(OCC(=O)O)ccc1NC(=O)C1CCCOC1,[M-H]-,104940,104942,292.11905,150,20.0,Cc1c(NC(=O)C2CCCOC2)ccc(OCC(=O)O)c1,4 +neg,val,1749,NEG-C011743,Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(COc2ccc3c(c2)OC[C@H]3CC(=O)O)c1,[M-H]-,402965,402967,523.1796,5,60.0,Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(COc2cc3c(cc2)[C@H](CC(=O)O)CO3)c1,7 +neg,val,1750,NEG-C011745,Cc1cc(OCc2nc(-c3ccccc3Cl)cs2)ccc1OCC(=O)O,[M-H]-,241144,241146,388.04158,6,60.0,Cc1c(OCC(=O)O)ccc(OCc2nc(-c3ccccc3Cl)cs2)c1,7 +neg,val,1751,NEG-C011747,Cc1cc(OCc2nc3ccccc3s2)ccc1NC(=O)Nc1ccc(Cl)c(Cl)c1,[M-H]-,328456,328458,456.03458,4,20.0,Cc1c(NC(=O)Nc2cc(Cl)c(Cl)cc2)ccc(OCc2nc3ccccc3s2)c1,4 +neg,val,1752,NEG-C011769,Cc1cc(S(=O)(=O)NCCC(O)c2cccn2C)ccc1F,[M-H]-,102464,102466,325.10277,28,60.0,Cc1cc(S(=O)(=O)NCCC(O)c2cccn2C)ccc1F,7 +neg,val,1753,NEG-C011788,Cc1cc(S(N)(=O)=O)cc(C(=O)NCC2CCCO2)c1C,[M-H]-,75450,75452,311.1071,17,20.0,Cc1cc(S(N)(=O)=O)cc(C(=O)NCC2CCCO2)c1C,4 +neg,val,1754,NEG-C011789,Cc1cc(S(N)(=O)=O)cc(NC(=O)c2cccc(-n3ccnn3)c2)c1C,[M-H]-,169173,169175,370.09793,65,45.0,Cc1cc(S(N)(=O)=O)cc(NC(=O)c2cc(-n3ccnn3)ccc2)c1C,4 +neg,val,1755,NEG-C011799,Cc1cc([N+](=O)[O-])c(NS(=O)(=O)c2cccc(C(=O)O)c2)cc1-c1cccnc1,[M-H]-,240379,240381,412.06088,16,20.0,Cc1cc([N+](=O)[O-])c(NS(=O)(=O)c2cccc(C(=O)O)c2)cc1-c1cnccc1,4 +neg,val,1756,NEG-C011801,Cc1cc2[nH]c(=O)c(C(=O)N3CCC(c4ccccc4)C3)cn2n1,[M-H]-,472846,472848,321.1357,23,20.0,Cc1nn2cc(C(=O)N3CCC(c4ccccc4)C3)c(=O)[nH]c2c1,5 +neg,val,1757,NEG-C011802,Cc1cc2[nH]c(=O)cc(C)c2cc1NC(=O)C1CC1,[M-H]-,93262,93264,255.1139,19,45.0,Cc1cc2c(cc1NC(=O)C1CC1)c(C)cc(=O)[nH]2,4 +neg,val,1758,NEG-C011812,Cc1cc2c(NC(C)c3cccc(S(=O)(=O)N(C)C)c3)nccn2n1,[M-H]-,184802,184804,358.13432,6,20.0,Cc1nn2ccnc(NC(C)c3cc(S(=O)(=O)N(C)C)ccc3)c2c1,7 +neg,val,1759,NEG-C011827,Cc1cc2c(cc1NC(=O)C1CCOC1)N(C)S(=O)(=O)N2C,[M-H]-,73844,73846,324.10235,32,20.0,Cc1cc2c(cc1NC(=O)C1CCOC1)N(C)S(=O)(=O)N2C,4 +neg,val,1760,NEG-C011834,Cc1cc2c(cc1S(N)(=O)=O)S(=O)(=O)CCC2,[M-H]-,4145,4147,274.02132,26,45.0,Cc1cc2c(cc1S(N)(=O)=O)S(=O)(=O)CCC2,7 +neg,val,1761,NEG-C011843,Cc1cc2cc(Oc3ccnc(Nc4cccc(CS(=O)(=O)NCCN(C)C)c4)n3)ccc2[nH]1,[M-H]-,369070,369072,479.18708,14,20.0,Cc1cc2c(ccc(Oc3nc(Nc4cccc(CS(=O)(=O)NCCN(C)C)c4)ncc3)c2)[nH]1,10 +neg,val,1762,NEG-C011853,Cc1cc2nc(NCCCO)n(CC(=O)c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c2cc1C,[M-H]-,400926,400928,464.29187,4,20.0,Cc1cc2c(cc1C)n(CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)c(NCCCO)n2,6 +neg,val,1763,NEG-C011857,Cc1cc2nc(SCC(=O)c3ccc(O)cc3)[nH]c2cc1C,[M-H]-,164501,164503,311.08597,26,20.0,Cc1cc2nc(SCC(=O)c3ccc(O)cc3)[nH]c2cc1C,7 +neg,val,1764,NEG-C011869,Cc1cc2ncc(NS(=O)(=O)Cc3cc(F)ccc3F)cn2n1,[M-H]-,453477,453479,337.05763,9,60.0,Cc1cc2ncc(NS(=O)(=O)Cc3cc(F)ccc3F)cn2n1,7 +neg,val,1765,NEG-C011874,Cc1cc2nccc(NC(=O)NCc3ccc(COCC(F)(F)F)cc3)n2n1,[M-H]-,472637,472639,392.13398,8,30.0,Cc1nn2c(NC(=O)NCc3ccc(COCC(F)(F)F)cc3)ccnc2c1,7 +neg,val,1766,NEG-C011881,Cc1cc2sc(NC(=O)c3cccs3)nc2cc1Cl,[M-H]-,54747,54749,306.97721,9,20.0,Cc1cc2sc(NC(=O)c3cccs3)nc2cc1Cl,4 +neg,val,1767,NEG-C011886,Cc1ccc(-c2c(NC(=O)c3ccco3)n(-c3ccc(C)c(C)c3)nc(C)c2=O)cc1,[M-H]-,375066,375068,412.16667,26,45.0,Cc1ccc(-c2c(NC(=O)c3ccco3)n(-c3cc(C)c(C)cc3)nc(C)c2=O)cc1,7 +neg,val,1768,NEG-C011890,Cc1ccc(-c2cc(=O)n(CC(=O)NCc3ccncc3)cn2)cc1,[M-H]-,247054,247056,333.1357,4,20.0,Cc1ccc(-c2cc(=O)n(CC(=O)NCc3ccncc3)cn2)cc1,3 +neg,val,1769,NEG-C011893,Cc1ccc(-c2cc(C(=O)N(C)Cc3n[nH]c(C)n3)[nH]n2)cc1,[M-H]-,518241,518243,309.14693,17,20.0,Cc1ccc(-c2n[nH]c(C(=O)N(C)Cc3n[nH]c(C)n3)c2)cc1,7 +neg,val,1770,NEG-C011901,Cc1ccc(-c2cc(C(=O)Nc3ccccc3C(N)=O)c3ccccc3n2)cc1,[M-H]-,361996,361998,380.14045,30,20.0,Cc1ccc(-c2cc(C(=O)Nc3ccccc3C(N)=O)c3ccccc3n2)cc1,4 +neg,val,1771,NEG-C011903,Cc1ccc(-c2cc(C(=O)O)c3c(-c4ccc(C)cc4)[nH]nc3n2)cc1,[M-H]-,485689,485691,342.1248,7,20.0,Cc1ccc(-c2cc(C(=O)O)c3c(-c4ccc(C)cc4)[nH]nc3n2)cc1,7 +neg,val,1772,NEG-C011914,Cc1ccc(-c2ccc(F)cc2COc2ccc(CCC(=O)O)cc2)cc1,[M-H]-,546917,546919,363.1402,16,20.0,Cc1ccc(-c2c(COc3ccc(CCC(=O)O)cc3)cc(F)cc2)cc1,4 +neg,val,1773,NEG-C011915,Cc1ccc(-c2ccc(S(=O)(=O)N3CCCC3C(=O)O)cc2)cc1,[M-H]-,474027,474029,344.0962,10,30.0,Cc1ccc(-c2ccc(S(=O)(=O)N3CCCC3C(=O)O)cc2)cc1,7 +neg,val,1774,NEG-C011916,Cc1ccc(-c2ccc(S(=O)(=O)Nc3cccnc3)cc2)cc1,[M-H]-,203944,203946,323.08597,4,60.0,Cc1ccc(-c2ccc(S(=O)(=O)Nc3cccnc3)cc2)cc1,3 +neg,val,1775,NEG-C011917,Cc1ccc(-c2cccc(CNC(=O)Nc3cccc(N4C(=O)CNC4=O)c3)c2)cc1,[M-H]-,548747,548749,413.16192,20,60.0,Cc1ccc(-c2cccc(CNC(=O)Nc3cc(N4C(=O)CNC4=O)ccc3)c2)cc1,7 +neg,val,1776,NEG-C011921,Cc1ccc(-c2csc(NC(=O)CCC3CCNC3)n2)s1,[M-H]-,103543,103545,320.08968,11,60.0,Cc1ccc(-c2csc(NC(=O)CCC3CCNC3)n2)s1,7 +neg,val,1777,NEG-C011929,Cc1ccc(-c2nc(CCNC(=O)c3ccc(=O)n(C)c3)co2)cc1,[M-H]-,533447,533449,336.13537,12,20.0,Cc1ccc(-c2nc(CCNC(=O)c3cn(C)c(=O)cc3)co2)cc1,9 +neg,val,1778,NEG-C011934,Cc1ccc(-c2nc3ccc(-c4nc5ccc(N6CCN(C)CC6)cc5[nH]4)cc3[nH]2)cc1,[M-H]-,385515,385517,421.21462,3,20.0,Cc1ccc(-c2nc3c(cc(-c4nc5c(cc(N6CCN(C)CC6)cc5)[nH]4)cc3)[nH]2)cc1,4 +neg,val,1779,NEG-C011943,Cc1ccc(-c2nnc(SCc3noc(CCC(=O)Nc4nccs4)n3)o2)cc1,[M-H]-,205143,205145,427.06525,80,60.0,Cc1ccc(-c2nnc(SCc3noc(CCC(=O)Nc4nccs4)n3)o2)cc1,7 +neg,val,1780,NEG-C011952,Cc1ccc(-c2nonc2NC(=O)c2cccc(Cl)c2)cc1C,[M-H]-,158755,158757,326.07018,12,20.0,Cc1ccc(-c2nonc2NC(=O)c2cccc(Cl)c2)cc1C,7 +neg,val,1781,NEG-C011957,Cc1ccc(-n2[nH]c(C)c(N=Nc3cccc(-c4cccc(C(=O)O)c4)c3O)c2=O)cc1C,[M-H]-,374515,374517,441.15683,11,30.0,Cc1c(C)cc(-n2[nH]c(C)c(N=Nc3cccc(-c4cc(C(=O)O)ccc4)c3O)c2=O)cc1,17 +neg,val,1782,NEG-C011959,Cc1ccc(-n2c(-c3ccc(O)cc3O)n[nH]c2=O)cc1,[M-H]-,86091,86093,282.08841,30,30.0,Cc1ccc(-n2c(-c3c(O)cc(O)cc3)n[nH]c2=O)cc1,4 +neg,val,1783,NEG-C011974,Cc1ccc(-n2nc3c(c2NC(=O)c2ccccc2S(=O)(=O)C(F)F)CSC3)cc1,[M-H]-,276299,276301,448.06066,3,20.0,Cc1ccc(-n2nc3c(c2NC(=O)c2ccccc2S(=O)(=O)C(F)F)CSC3)cc1,5 +neg,val,1784,NEG-C011980,Cc1ccc(-n2nnnc2C(C#N)C(=O)c2cccc(Cl)c2)cc1,[M-H]-,156530,156532,336.06576,19,20.0,Cc1ccc(-n2nnnc2C(C#N)C(=O)c2cccc(Cl)c2)cc1,7 +neg,val,1785,NEG-C011981,Cc1ccc(-n2nnnc2CN2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)cc1,[M-H]-,284030,284032,444.11119,3,30.0,Cc1ccc(-n2nnnc2CN2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)cc1,7 +neg,val,1786,NEG-C011990,Cc1ccc(/C=N/NC(=O)Cc2c[nH]c3ccccc23)c(C)c1,[M-H]-,479109,479111,304.14554,12,60.0,Cc1ccc(/C=N/NC(=O)Cc2c[nH]c3ccccc23)c(C)c1,4 +neg,val,1787,NEG-C011992,Cc1ccc(=O)n(CC(=O)NCCc2c[nH]c3ccccc23)n1,[M-H]-,172086,172088,309.1357,26,20.0,Cc1ccc(=O)n(CC(=O)NCCc2c[nH]c3ccccc23)n1,4 +neg,val,1788,NEG-C012002,Cc1ccc(C(=O)CSc2ccc(NC(=O)C(C)C)nn2)c(C)c1,[M-H]-,220860,220862,342.12817,7,30.0,Cc1ccc(C(=O)CSc2ccc(NC(=O)C(C)C)nn2)c(C)c1,7 +neg,val,1789,NEG-C012003,Cc1ccc(C(=O)Cn2cnc3c(cnn3C3CCS(=O)(=O)C3)c2=O)c(C)c1,[M-H]-,254252,254254,399.11325,14,20.0,Cc1cc(C)c(C(=O)Cn2cnc3c(cnn3C3CCS(=O)(=O)C3)c2=O)cc1,7 +neg,val,1790,NEG-C012005,Cc1ccc(C(=O)N(CCC(=O)O)CC2CC2)cc1C,[M-H]-,147098,147100,274.14487,11,30.0,Cc1c(C)cc(C(=O)N(CCC(=O)O)CC2CC2)cc1,4 +neg,val,1791,NEG-C012009,Cc1ccc(C(=O)N2CCC(C)(C(=O)O)C2)c(F)c1,[M-H]-,66189,66191,264.10415,9,30.0,Cc1cc(F)c(C(=O)N2CCC(C)(C(=O)O)C2)cc1,7 +neg,val,1792,NEG-C012013,Cc1ccc(C(=O)N2CCC(NC(=O)Cc3ccc4c(c3)NC(=O)C4)CC2)cc1,[M-H]-,354765,354767,390.18232,4,45.0,Cc1ccc(C(=O)N2CCC(NC(=O)Cc3cc4c(cc3)CC(=O)N4)CC2)cc1,7 +neg,val,1793,NEG-C012017,Cc1ccc(C(=O)N2CCCC(C(=O)Nc3ccncc3)C2)cc1,[M-H]-,255768,255770,322.1561,6,20.0,Cc1ccc(C(=O)N2CCCC(C(=O)Nc3ccncc3)C2)cc1,7 +neg,val,1794,NEG-C012023,Cc1ccc(C(=O)N2CCN(c3nc(C)c(F)c(=O)[nH]3)CC2)s1,[M-H]-,95914,95916,335.09835,15,60.0,Cc1ccc(C(=O)N2CCN(c3nc(C)c(F)c(=O)[nH]3)CC2)s1,4 +neg,val,1795,NEG-C012027,Cc1ccc(C(=O)NC(C(=O)Nc2cc(C)nn2C)C(C)C)cc1,[M-H]-,476313,476315,327.18265,5,20.0,Cc1ccc(C(=O)NC(C(=O)Nc2cc(C)nn2C)C(C)C)cc1,7 +neg,val,1796,NEG-C012029,Cc1ccc(C(=O)NC(Cc2ccccc2)C(=O)O)cc1,[M-H]-,169446,169448,282.11357,23,30.0,Cc1ccc(C(=O)NC(Cc2ccccc2)C(=O)O)cc1,4 +neg,val,1797,NEG-C012030,Cc1ccc(C(=O)NC2(CC(=O)O)CCOCC2)cc1,[M-H]-,104747,104749,276.12413,12,20.0,Cc1ccc(C(=O)NC2(CC(=O)O)CCOCC2)cc1,7 +neg,val,1798,NEG-C012038,Cc1ccc(C(=O)NCC(C)(O)C(=O)O)cc1Cl,[M-H]-,449741,449743,270.05386,25,20.0,Cc1c(Cl)cc(C(=O)NCC(C)(O)C(=O)O)cc1,7 +neg,val,1799,NEG-C012041,Cc1ccc(C(=O)NCCCCCC(=O)Nc2ccccc2N)cc1,[M-H]-,294854,294856,338.1874,21,20.0,Cc1ccc(C(=O)NCCCCCC(=O)Nc2ccccc2N)cc1,4 +neg,val,1800,NEG-C012044,Cc1ccc(C(=O)NCCCNC(=O)c2ccco2)cc1C,[M-H]-,179879,179881,299.14012,4,30.0,Cc1ccc(C(=O)NCCCNC(=O)c2ccco2)cc1C,3 +neg,val,1801,NEG-C012045,Cc1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1C,[M-H]-,181059,181061,311.15135,10,30.0,Cc1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1C,7 +neg,val,1802,NEG-C012049,Cc1ccc(C(=O)NCCNC(=O)c2ccc3c(c2)OCCO3)cn1,[M-H]-,213953,213955,340.13028,4,20.0,Cc1ccc(C(=O)NCCNC(=O)c2ccc3c(c2)OCCO3)cn1,7 +neg,val,1803,NEG-C012074,Cc1ccc(C(=O)Nc2cnc(N3CCC(C(N)=O)(N4CCCCC4)CC3)c(C(=O)O)c2)cc1,[M-H]-,380918,380920,464.23033,5,20.0,Cc1ccc(C(=O)Nc2cc(C(=O)O)c(N3CCC(C(N)=O)(N4CCCCC4)CC3)nc2)cc1,4 +neg,val,1804,NEG-C012100,Cc1ccc(C(C)C)c(OCC(=O)NNC(=O)Nc2ccccc2)c1,[M-H]-,262169,262171,340.16667,44,20.0,Cc1ccc(C(C)C)c(OCC(=O)NNC(=O)Nc2ccccc2)c1,7 +neg,val,1805,NEG-C012113,Cc1ccc(C(CNc2oc(C(C)(C)C)nc2C#N)N2CCOCC2)cc1,[M-H]-,324174,324176,367.21395,6,60.0,Cc1ccc(C(CNc2c(C#N)nc(C(C)(C)C)o2)N2CCOCC2)cc1,4 +neg,val,1806,NEG-C012133,Cc1ccc(C)c(N2C(=O)CS/C2=N\NC(=O)c2ccccc2Cl)c1,[M-H]-,203282,203284,372.0579,8,20.0,Cc1cc(N2C(=O)CS/C2=N\NC(=O)c2ccccc2Cl)c(C)cc1,4 +neg,val,1807,NEG-C012136,Cc1ccc(C)c(NC(=O)C2CC(=O)OC23CCCCC3)c1,[M-H]-,531241,531243,300.16052,30,60.0,Cc1ccc(C)c(NC(=O)C2CC(=O)OC23CCCCC3)c1,7 +neg,val,1808,NEG-C012138,Cc1ccc(C)c(NC(=O)CN(C2CCCCC2)S(C)(=O)=O)c1,[M-H]-,471482,471484,337.15914,9,20.0,Cc1ccc(C)c(NC(=O)CN(C2CCCCC2)S(C)(=O)=O)c1,7 +neg,val,1809,NEG-C012139,Cc1ccc(C)c(NC(=O)CSc2nc(=O)cc(C)[nH]2)c1,[M-H]-,96348,96350,302.09687,10,30.0,Cc1ccc(C)c(NC(=O)CSc2nc(=O)cc(C)[nH]2)c1,7 +neg,val,1810,NEG-C012142,Cc1ccc(C)c(NC(=O)Cn2cnc(-c3noc(-c4ccncc4)n3)c2)c1,[M-H]-,278554,278556,373.14185,38,30.0,Cc1cc(NC(=O)Cn2cnc(-c3noc(-c4ccncc4)n3)c2)c(C)cc1,7 +neg,val,1811,NEG-C012144,Cc1ccc(C)c(NC(=O)N2CCc3c(c(=O)c4ccc(Cl)c(F)c4n3C)C2)c1,[M-H]-,332283,332285,412.12336,71,20.0,Cc1cc(NC(=O)N2CCc3c(C2)c(=O)c2c(c(F)c(Cl)cc2)n3C)c(C)cc1,4 +neg,val,1812,NEG-C012156,Cc1ccc(C)c(S(=O)(=O)N2CCCC2CCC(=O)O)c1,[M-H]-,109559,109561,310.11185,39,20.0,Cc1cc(S(=O)(=O)N2CCCC2CCC(=O)O)c(C)cc1,4 +neg,val,1813,NEG-C012161,Cc1ccc(C)c(S(=O)(=O)NCC(Cc2ccccn2)C(=O)O)c1,[M-H]-,180380,180382,347.1071,15,30.0,Cc1cc(S(=O)(=O)NCC(Cc2ccccn2)C(=O)O)c(C)cc1,7 +neg,val,1814,NEG-C012168,Cc1ccc(C)c(S(=O)(=O)Nc2cnn(CC3CCOCC3)c2)c1,[M-H]-,190374,190376,348.13874,32,60.0,Cc1ccc(C)c(S(=O)(=O)Nc2cnn(CC3CCOCC3)c2)c1,5 +neg,val,1815,NEG-C012169,Cc1ccc(C)c2sc(N(C)CC(=O)NCc3cccnc3)nc12,[M-H]-,219427,219429,339.12851,11,20.0,Cc1ccc(C)c2sc(N(C)CC(=O)NCc3cccnc3)nc12,4 +neg,val,1816,NEG-C012170,Cc1ccc(C)n1-c1sccc1C(=O)NCCS(N)(=O)=O,[M-H]-,47108,47110,326.06386,32,20.0,Cc1ccc(C)n1-c1c(C(=O)NCCS(N)(=O)=O)ccs1,4 +neg,val,1817,NEG-C012179,Cc1ccc(C2CC2C(=O)NNC(=S)Nc2ccc(F)c(Cl)c2)cc1,[M-H]-,205618,205620,376.06921,45,20.0,Cc1ccc(C2CC2C(=O)NNC(=S)Nc2cc(Cl)c(F)cc2)cc1,7 +neg,val,1818,NEG-C012182,Cc1ccc(C2Nc3ccc(I)cc3C(=O)N2NC(=O)c2ccncc2)c(C)c1,[M-H]-,330361,330363,497.048,32,60.0,Cc1ccc(C2Nc3ccc(I)cc3C(=O)N2NC(=O)c2ccncc2)c(C)c1,7 +neg,val,1819,NEG-C012184,Cc1ccc(CC(=O)N2CCC(NC(=O)c3ccccc3)CC2)cn1,[M-H]-,289396,289398,336.17175,10,30.0,Cc1ncc(CC(=O)N2CCC(NC(=O)c3ccccc3)CC2)cc1,3 +neg,val,1820,NEG-C012188,Cc1ccc(CC(=O)N2CCN(C(=O)Nc3cc(C)nn3C)CC2)cc1,[M-H]-,267655,267657,354.19355,14,20.0,Cc1ccc(CC(=O)N2CCN(C(=O)Nc3cc(C)nn3C)CC2)cc1,7 +neg,val,1821,NEG-C012193,Cc1ccc(CC(=O)Nc2nc(-c3cccs3)cs2)c(C)c1,[M-H]-,164933,164935,327.06313,12,20.0,Cc1ccc(CC(=O)Nc2nc(-c3cccs3)cs2)c(C)c1,3 +neg,val,1822,NEG-C012199,Cc1ccc(CC2CCN(C(=O)c3ccc(C4(C)NC(=O)NC4=O)cc3)CC2)cc1C,[M-H]-,379470,379472,418.21362,6,60.0,Cc1c(C)cc(CC2CCN(C(=O)c3ccc(C4(C)NC(=O)NC4=O)cc3)CC2)cc1,7 +neg,val,1823,NEG-C012203,Cc1ccc(CCS(=O)(=O)NC2CS(=O)(=O)Cc3ccccc32)cc1,[M-H]-,223114,223116,378.08392,18,30.0,Cc1ccc(CCS(=O)(=O)NC2CS(=O)(=O)Cc3ccccc32)cc1,7 +neg,val,1824,NEG-C012204,Cc1ccc(CCc2nc(-c3cc4c([nH]c3=O)CCOC4)no2)s1,[M-H]-,167881,167883,342.09179,3,20.0,Cc1ccc(CCc2nc(-c3cc4c(CCOC4)[nH]c3=O)no2)s1,4 +neg,val,1825,NEG-C012208,Cc1ccc(CN2CC(C(=O)NC3CCCCCC3)CC2=O)cc1,[M-H]-,540515,540517,327.2078,6,20.0,Cc1ccc(CN2CC(C(=O)NC3CCCCCC3)CC2=O)cc1,4 +neg,val,1826,NEG-C012209,Cc1ccc(CN2CC(C(=O)O)CC2=O)cc1,[M-H]-,44214,44216,232.09792,32,20.0,Cc1ccc(CN2CC(C(=O)O)CC2=O)cc1,7 +neg,val,1827,NEG-C012219,Cc1ccc(CNC(=O)CN2CCCCC(O)C2=O)cc1F,[M-H]-,145123,145125,307.14634,5,20.0,Cc1c(F)cc(CNC(=O)CN2CCCCC(O)C2=O)cc1,3 +neg,val,1828,NEG-C012239,Cc1ccc(Cc2ccccn2)cc1NC(=O)C1(C(=O)O)CC1,[M-H]-,210119,210121,309.12447,20,60.0,Cc1c(NC(=O)C2(C(=O)O)CC2)cc(Cc2ccccn2)cc1,7 +neg,val,1829,NEG-C012252,Cc1ccc(Cl)cc1N1CCN(C(=O)CCc2ccc(S(=O)(=O)NCC(C)C)cc2)CC1,[M-H]-,371239,371241,476.17802,15,20.0,Cc1c(N2CCN(C(=O)CCc3ccc(S(=O)(=O)NCC(C)C)cc3)CC2)cc(Cl)cc1,4 +neg,val,1830,NEG-C012255,Cc1ccc(Cl)cc1NC(=O)COC(=O)c1cccc(Cl)c1,[M-H]-,118398,118400,336.01997,3,20.0,Cc1ccc(Cl)cc1NC(=O)COC(=O)c1cccc(Cl)c1,1 +neg,val,1831,NEG-C012262,Cc1ccc(Cl)cc1NC(=O)c1ccc(OC(F)F)cc1,[M-H]-,83143,83145,310.04519,14,60.0,Cc1ccc(Cl)cc1NC(=O)c1ccc(OC(F)F)cc1,7 +neg,val,1832,NEG-C012264,Cc1ccc(Cl)cc1NC(=O)c1ccnc(OC2CCOC2)c1,[M-H]-,166225,166227,331.08549,12,20.0,Cc1c(NC(=O)c2cc(OC3CCOC3)ncc2)cc(Cl)cc1,7 +neg,val,1833,NEG-C012266,Cc1ccc(Cl)cc1NS(=O)(=O)CCOc1ccc(F)cc1,[M-H]-,89214,89216,342.03724,13,60.0,Cc1ccc(Cl)cc1NS(=O)(=O)CCOc1ccc(F)cc1,7 +neg,val,1834,NEG-C012272,Cc1ccc(Cl)cc1S(=O)(=O)NC1CCN(Cc2ccsc2)C1,[M-H]-,136788,136790,369.05037,4,60.0,Cc1c(S(=O)(=O)NC2CCN(Cc3cscc3)C2)cc(Cl)cc1,7 +neg,val,1835,NEG-C012275,Cc1ccc(F)c(C(=O)NC2(C(=O)O)CC2)c1,[M-H]-,23818,23820,236.07285,31,20.0,Cc1cc(C(=O)NC2(C(=O)O)CC2)c(F)cc1,3 +neg,val,1836,NEG-C012277,Cc1ccc(F)c(N2C(=O)NC(C)(Cn3cccn3)C2=O)c1,[M-H]-,90105,90107,301.11063,19,20.0,Cc1cc(N2C(=O)NC(C)(Cn3cccn3)C2=O)c(F)cc1,4 +neg,val,1837,NEG-C012289,Cc1ccc(N(C)S(=O)(=O)c2cc(-c3[nH]ncc3C(=O)N3CCCCC3)oc2C)cc1,[M-H]-,545964,545966,441.1602,16,60.0,Cc1ccc(N(C)S(=O)(=O)c2cc(-c3[nH]ncc3C(=O)N3CCCCC3)oc2C)cc1,5 +neg,val,1838,NEG-C012298,Cc1ccc(N2CC(C(=O)NC(C)c3ccccc3)CC2=O)cc1,[M-H]-,286924,286926,321.16085,24,20.0,Cc1ccc(N2CC(C(=O)NC(C)c3ccccc3)CC2=O)cc1,2 +neg,val,1839,NEG-C012304,Cc1ccc(N2CC(C(=O)O)CC2=O)c(F)c1,[M-H]-,23775,23777,236.07285,35,20.0,Cc1cc(F)c(N2CC(C(=O)O)CC2=O)cc1,7 +neg,val,1840,NEG-C012309,Cc1ccc(N2CC(CNC(=O)Nc3ccccc3C(F)(F)F)OC2=O)cc1,[M-H]-,245204,245206,392.12275,7,15.0,Cc1ccc(N2CC(CNC(=O)Nc3ccccc3C(F)(F)F)OC2=O)cc1,7 +neg,val,1841,NEG-C012314,Cc1ccc(N2CC(N(C)C(=O)Nc3c(F)cccc3F)C2)nn1,[M-H]-,130135,130137,332.13284,6,30.0,Cc1ccc(N2CC(N(C)C(=O)Nc3c(F)cccc3F)C2)nn1,4 +neg,val,1842,NEG-C012327,Cc1ccc(N2CCCS2(=O)=O)cc1NS(=O)(=O)c1ccc(F)cc1C,[M-H]-,523918,523920,397.06975,5,45.0,Cc1c(NS(=O)(=O)c2c(C)cc(F)cc2)cc(N2CCCS2(=O)=O)cc1,7 +neg,val,1843,NEG-C012336,Cc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1cccc(C(=O)O)c1,[M-H]-,361749,361751,451.1111,11,30.0,Cc1c(-c2cc(C(=O)O)ccc2)nc(NC(=O)C2(c3cc4c(cc3)OC(F)(F)O4)CC2)cc1,15 +neg,val,1844,NEG-C012337,Cc1ccc(NC(=O)C23CCC(C)(C(=O)C2)C3(C)C)cc1Cl,[M-H]-,223551,223553,318.12663,22,60.0,Cc1ccc(NC(=O)C23CCC(C)(C(=O)C2)C3(C)C)cc1Cl,5 +neg,val,1845,NEG-C012339,Cc1ccc(NC(=O)C2C3NC(=S)N(C)C2(C)Oc2ccccc23)c(C)c1,[M-H]-,315641,315643,380.14382,10,60.0,Cc1cc(C)c(NC(=O)C2C3NC(=S)N(C)C2(C)Oc2ccccc23)cc1,7 +neg,val,1846,NEG-C012351,Cc1ccc(NC(=O)CCC(=O)N/N=C/c2cccs2)cc1C,[M-H]-,523976,523978,328.11252,6,20.0,Cc1ccc(NC(=O)CCC(=O)N/N=C/c2cccs2)cc1C,7 +neg,val,1847,NEG-C012353,Cc1ccc(NC(=O)CCC(=O)NNC(=O)c2cccs2)cc1C,[M-H]-,176053,176055,344.10744,14,20.0,Cc1ccc(NC(=O)CCC(=O)NNC(=O)c2cccs2)cc1C,7 +neg,val,1848,NEG-C012354,Cc1ccc(NC(=O)CCCC(=O)Nc2ccc(C)c(C)c2)cc1C,[M-H]-,487997,487999,337.19215,27,20.0,Cc1ccc(NC(=O)CCCC(=O)Nc2ccc(C)c(C)c2)cc1C,7 +neg,val,1849,NEG-C012358,Cc1ccc(NC(=O)CCSc2ccc(Cl)cc2)cc1,[M-H]-,125988,125990,304.05684,9,15.0,Cc1ccc(NC(=O)CCSc2ccc(Cl)cc2)cc1,4 +neg,val,1850,NEG-C012377,Cc1ccc(NC(=O)Cc2csc(NC(=O)C(C)(C)C)n2)cc1Cl,[M-H]-,178519,178521,364.0892,49,20.0,Cc1ccc(NC(=O)Cc2csc(NC(=O)C(C)(C)C)n2)cc1Cl,7 +neg,val,1851,NEG-C012388,Cc1ccc(NC(=O)N2CC(c3nc(-c4cccnc4)no3)C2)cc1C,[M-H]-,250225,250227,348.1466,7,20.0,Cc1ccc(NC(=O)N2CC(c3nc(-c4cccnc4)no3)C2)cc1C,4 +neg,val,1852,NEG-C012396,Cc1ccc(NC(=O)NCC(O)c2ccc(C(F)(F)F)cc2)cc1,[M-H]-,166534,166536,337.11694,56,20.0,Cc1ccc(NC(=O)NCC(O)c2ccc(C(F)(F)F)cc2)cc1,7 +neg,val,1853,NEG-C012413,Cc1ccc(NC(=O)Nc2cncc(Cl)n2)cn1,[M-H]-,10246,10248,262.05011,8,15.0,Cc1ccc(NC(=O)Nc2cncc(Cl)n2)cn1,7 +neg,val,1854,NEG-C012414,Cc1ccc(NC(=O)Nc2cnn(C3CCOCC3)c2)cc1C,[M-H]-,187906,187908,313.167,16,20.0,Cc1ccc(NC(=O)Nc2cnn(C3CCOCC3)c2)cc1C,4 +neg,val,1855,NEG-C012425,Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nc(-c2cccnc2)cs1,[M-H]-,398877,398879,497.21291,56,20.0,Cc1c(Nc2nc(-c3cnccc3)cs2)cc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1,18 +neg,val,1856,NEG-C012426,Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1,[M-H]-,497785,497787,492.25173,20,20.0,Cc1c(Nc2nccc(-c3cnccc3)n2)cc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1,9 +neg,val,1857,NEG-C012431,Cc1ccc(NC(=O)c2ccc3[nH]c(=O)n(C)c3c2)cc1-c1ncco1,[M-H]-,242094,242096,347.11496,22,45.0,Cc1c(-c2ncco2)cc(NC(=O)c2cc3c(cc2)[nH]c(=O)n3C)cc1,7 +neg,val,1858,NEG-C012438,Cc1ccc(NC(=O)c2ccco2)cc1NC(=O)COc1ccc(Cl)cc1C,[M-H]-,306334,306336,397.09606,18,20.0,Cc1ccc(NC(=O)c2ccco2)cc1NC(=O)COc1ccc(Cl)cc1C,7 +neg,val,1859,NEG-C012441,Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cc(OCCO)nc(N2CCOCC2)c1,[M-H]-,376539,376541,501.17551,10,45.0,Cc1c(-c2cc(N3CCOCC3)nc(OCCO)c2)cc(NC(=O)c2cc(C(F)(F)F)ncc2)cc1,4 +neg,val,1860,NEG-C012442,Cc1ccc(NC(=O)c2cnc(SCC(=O)NCc3ccccc3)n(C)c2=O)cc1C,[M-H]-,353781,353783,435.14964,46,20.0,Cc1ccc(NC(=O)c2cnc(SCC(=O)NCc3ccccc3)n(C)c2=O)cc1C,4 +neg,val,1861,NEG-C012452,Cc1ccc(NC(=S)NNC(=O)c2c(Cl)c(C)nn2C)cc1,[M-H]-,65448,65450,336.06913,16,20.0,Cc1ccc(NC(=S)NNC(=O)c2c(Cl)c(C)nn2C)cc1,4 +neg,val,1862,NEG-C012455,Cc1ccc(NCCNS(=O)(=O)c2cc(C)c(C)cc2C)nn1,[M-H]-,149247,149249,333.13907,24,20.0,Cc1ccc(NCCNS(=O)(=O)c2cc(C)c(C)cc2C)nn1,4 +neg,val,1863,NEG-C012480,Cc1ccc(Nc2nccc(N(C)c3ccc4c(C)[nH]nc4c3)n2)cc1S(N)(=O)=O,[M-H]-,285569,285571,422.14047,10,60.0,Cc1c(S(N)(=O)=O)cc(Nc2nccc(N(C)c3cc4n[nH]c(C)c4cc3)n2)cc1,3 +neg,val,1864,NEG-C012482,Cc1ccc(O)c(C(=O)CSc2nnc(-c3ccccc3)o2)c1,[M-H]-,159666,159668,325.06524,11,20.0,Cc1ccc(O)c(C(=O)CSc2nnc(-c3ccccc3)o2)c1,4 +neg,val,1865,NEG-C012483,Cc1ccc(O)c(C(=O)N2CCC(C(=O)O)CC2)c1,[M-H]-,70321,70323,262.10848,19,20.0,Cc1cc(C(=O)N2CCC(C(=O)O)CC2)c(O)cc1,7 +neg,val,1866,NEG-C012501,Cc1ccc(OCC(=O)Nc2ccc(NC(=O)c3ccco3)c(C)c2)cc1,[M-H]-,308769,308771,363.13503,10,30.0,Cc1ccc(OCC(=O)Nc2ccc(NC(=O)c3ccco3)c(C)c2)cc1,4 +neg,val,1867,NEG-C012502,Cc1ccc(OCCC(=O)NC2CCC(=O)NC2=O)cc1,[M-H]-,99514,99516,289.11938,14,15.0,Cc1ccc(OCCC(=O)NC2CCC(=O)NC2=O)cc1,4 +neg,val,1868,NEG-C012505,Cc1ccc(OCCCSc2nc(=O)c3c([nH]2)CCC3)cc1,[M-H]-,524475,524477,315.11727,7,20.0,Cc1ccc(OCCCSc2nc(=O)c3c([nH]2)CCC3)cc1,4 +neg,val,1869,NEG-C012507,Cc1ccc(OCc2ccc(C(=O)NCc3cccnc3)cc2)cc1C,[M-H]-,334024,334026,345.16085,3,20.0,Cc1ccc(OCc2ccc(C(=O)NCc3cccnc3)cc2)cc1C,0 +neg,val,1870,NEG-C012512,Cc1ccc(Oc2ccc(Nc3cc(C(C)C)ncn3)cc2)nn1,[M-H]-,214478,214480,320.15168,5,60.0,Cc1nnc(Oc2ccc(Nc3ncnc(C(C)C)c3)cc2)cc1,3 +neg,val,1871,NEG-C012513,Cc1ccc(Oc2nc3cc(-c4ccc(-c5ccccc5)cc4)c(Cl)cc3[nH]2)cc1C(=O)O,[M-H]-,390570,390572,453.10114,3,30.0,Cc1c(C(=O)O)cc(Oc2nc3c(cc(Cl)c(-c4ccc(-c5ccccc5)cc4)c3)[nH]2)cc1,2 +neg,val,1872,NEG-C012520,Cc1ccc(S(=O)(=O)CCC(=O)Nc2ncn(Cc3cccc(F)c3)n2)cc1,[M-H]-,533369,533371,401.10891,7,20.0,Cc1ccc(S(=O)(=O)CCC(=O)Nc2nn(Cc3cc(F)ccc3)cn2)cc1,7 +neg,val,1873,NEG-C012521,Cc1ccc(S(=O)(=O)CCCC(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)cc1,[M-H]-,363752,363754,433.12275,15,20.0,Cc1ccc(S(=O)(=O)CCCC(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)cc1,7 +neg,val,1874,NEG-C012532,Cc1ccc(S(=O)(=O)N(C)Cc2ncn[nH]2)c(C)c1,[M-H]-,29687,29689,279.09212,20,30.0,Cc1cc(C)c(S(=O)(=O)N(C)Cc2ncn[nH]2)cc1,4 +neg,val,1875,NEG-C012535,Cc1ccc(S(=O)(=O)N/N=C/c2ccc(OCc3ccccc3F)cc2)cc1,[M-H]-,486009,486011,397.10277,3,60.0,Cc1ccc(S(=O)(=O)N/N=C/c2ccc(OCc3ccccc3F)cc2)cc1,2 +neg,val,1876,NEG-C012536,Cc1ccc(S(=O)(=O)N/N=C2/C/C(=N\NS(=O)(=O)c3ccc(C)cc3)c3ccccc32)cc1,[M-H]-,351370,351372,481.10097,4,20.0,Cc1ccc(S(=O)(=O)N/N=C2/C/C(=N\NS(=O)(=O)c3ccc(C)cc3)c3ccccc23)cc1,4 +neg,val,1877,NEG-C012541,Cc1ccc(S(=O)(=O)N2CCCC(C(=O)O)C2)cc1,[M-H]-,48082,48084,282.08055,9,60.0,Cc1ccc(S(=O)(=O)N2CCCC(C(=O)O)C2)cc1,7 +neg,val,1878,NEG-C012542,Cc1ccc(S(=O)(=O)N2CCCC(NS(C)(=O)=O)C2)cc1F,[M-H]-,50030,50032,349.06975,48,20.0,Cc1c(F)cc(S(=O)(=O)N2CCCC(NS(C)(=O)=O)C2)cc1,7 +neg,val,1879,NEG-C012544,Cc1ccc(S(=O)(=O)N2CCCC2C(=O)O)c2ccccc12,[M-H]-,132800,132802,318.08055,26,20.0,Cc1ccc(S(=O)(=O)N2CCCC2C(=O)O)c2ccccc12,7 +neg,val,1880,NEG-C012552,Cc1ccc(S(=O)(=O)N2CCCc3cc(NC(=O)Cc4ccc(F)cc4)ccc32)cc1,[M-H]-,364512,364514,437.13407,10,60.0,Cc1ccc(S(=O)(=O)N2CCCc3cc(NC(=O)Cc4ccc(F)cc4)ccc32)cc1,7 +neg,val,1881,NEG-C012555,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NC1CC1,[M-H]-,106013,106015,323.1071,9,60.0,Cc1c(C(=O)NC2CC2)cc(S(=O)(=O)N2CCOCC2)cc1,4 +neg,val,1882,NEG-C012566,Cc1ccc(S(=O)(=O)NC(=O)c2cnn(-c3ccccc3)n2)cc1,[M-H]-,121565,121567,341.07139,33,45.0,Cc1ccc(S(=O)(=O)NC(=O)c2nn(-c3ccccc3)nc2)cc1,7 +neg,val,1883,NEG-C012568,Cc1ccc(S(=O)(=O)NC(C(=O)NCC2(C)CCN(C)CC2)C(C)O)cc1,[M-H]-,272687,272689,396.19625,21,20.0,Cc1ccc(S(=O)(=O)NC(C(=O)NCC2(C)CCN(C)CC2)C(C)O)cc1,7 +neg,val,1884,NEG-C012570,Cc1ccc(S(=O)(=O)NC(C)c2nc(-c3ccc(-c4csc(C)n4)cc3)no2)cc1,[M-H]-,309127,309129,439.09041,7,30.0,Cc1ccc(S(=O)(=O)NC(C)c2nc(-c3ccc(-c4csc(C)n4)cc3)no2)cc1,0 +neg,val,1885,NEG-C012580,Cc1ccc(S(=O)(=O)NCC(c2cccc3ccccc23)N2CCOCC2)cc1C,[M-H]-,549297,549299,423.17479,6,20.0,Cc1ccc(S(=O)(=O)NCC(c2cccc3ccccc23)N2CCOCC2)cc1C,4 +neg,val,1886,NEG-C012601,Cc1ccc(S(=O)(=O)Nc2cc(C(C)(C)C)[nH]n2)cc1C(=O)O,[M-H]-,103423,103425,336.10235,12,60.0,Cc1c(C(=O)O)cc(S(=O)(=O)Nc2n[nH]c(C(C)(C)C)c2)cc1,7 +neg,val,1887,NEG-C012607,Cc1ccc(S(=O)(=O)Nc2ccc(CC(=O)N(C)C)cc2)s1,[M-H]-,99435,99437,337.06861,10,20.0,Cc1ccc(S(=O)(=O)Nc2ccc(CC(=O)N(C)C)cc2)s1,5 +neg,val,1888,NEG-C012609,Cc1ccc(S(=O)(=O)Nc2ccc(N3CCCCC3)nc2)cn1,[M-H]-,143337,143339,331.12342,23,20.0,Cc1ncc(S(=O)(=O)Nc2cnc(N3CCCCC3)cc2)cc1,3 +neg,val,1889,NEG-C012613,Cc1ccc(S(=O)(=O)Nc2cccc(-n3cn[nH]c3=O)c2C)cc1,[M-H]-,128373,128375,343.08704,9,20.0,Cc1ccc(S(=O)(=O)Nc2c(C)c(-n3cn[nH]c3=O)ccc2)cc1,4 +neg,val,1890,NEG-C012616,Cc1ccc(S(=O)(=O)Nc2cnc3ccccc3c2)cc1C,[M-H]-,164521,164523,311.08597,10,20.0,Cc1ccc(S(=O)(=O)Nc2cnc3ccccc3c2)cc1C,5 +neg,val,1891,NEG-C012622,Cc1ccc(S(=O)(=O)Nn2nnc3ccccc3c2=O)cc1,[M-H]-,58232,58234,315.05574,10,20.0,Cc1ccc(S(=O)(=O)Nn2nnc3ccccc3c2=O)cc1,4 +neg,val,1892,NEG-C012628,Cc1ccc(S(C)(=O)=O)cc1C(=O)Nc1ccc(-c2nc3c(F)cccc3[nH]2)cc1,[M-H]-,329162,329164,422.09802,114,20.0,Cc1c(C(=O)Nc2ccc(-c3nc4c(cccc4F)[nH]3)cc2)cc(S(C)(=O)=O)cc1,7 +neg,val,1893,NEG-C012630,Cc1ccc(S(N)(=O)=O)c(C(=O)NCC2CC2)c1,[M-H]-,29392,29394,267.08089,3,20.0,Cc1cc(C(=O)NCC2CC2)c(S(N)(=O)=O)cc1,6 +neg,val,1894,NEG-C012639,Cc1ccc2[nH]c(-c3nc(CCN(C)C(=O)c4cncc(Br)c4)no3)cc2c1,[M-H]-,277082,277084,438.05711,49,20.0,Cc1cc2c(cc1)[nH]c(-c1nc(CCN(C)C(=O)c3cc(Br)cnc3)no1)c2,4 +neg,val,1895,NEG-C012642,Cc1ccc2[nH]c(C(=O)O)c(C)c2c1,[M-H]-,447830,447832,188.0717,9,20.0,Cc1cc2c(cc1)[nH]c(C(=O)O)c2C,4 +neg,val,1896,NEG-C012652,Cc1ccc2[nH]cc(CCNC(=O)C3CCCN(C(=O)c4[nH]c(C)cc4C)C3)c2c1,[M-H]-,370267,370269,405.2296,14,20.0,Cc1ccc2[nH]cc(CCNC(=O)C3CCCN(C(=O)c4[nH]c(C)cc4C)C3)c2c1,7 +neg,val,1897,NEG-C012655,Cc1ccc2[nH]cc(CCNC(=O)CSc3ccccc3)c2c1,[M-H]-,253369,253371,323.12236,8,30.0,Cc1ccc2[nH]cc(CCNC(=O)CSc3ccccc3)c2c1,5 +neg,val,1898,NEG-C012657,Cc1ccc2c(=O)c(C(=O)N3CCC(N4CCCC4)C3)c[nH]c2n1,[M-H]-,225077,225079,325.167,19,60.0,Cc1nc2c(cc1)c(=O)c(C(=O)N1CCC(N3CCCC3)C1)c[nH]2,3 +neg,val,1899,NEG-C012665,Cc1ccc2c(CC(=O)N3CCCC(C(=O)O)C3)coc2c1C,[M-H]-,222828,222830,314.13978,18,20.0,Cc1c(C)c2c(cc1)c(CC(=O)N1CCCC(C(=O)O)C1)co2,4 +neg,val,1900,NEG-C012676,Cc1ccc2c(c1)C(=O)N(C(C)C(=O)Nc1ccc(F)c(NS(C)(=O)=O)c1)C2=O,[M-H]-,245750,245752,418.08784,4,20.0,Cc1cc2c(cc1)C(=O)N(C(C)C(=O)Nc1cc(NS(C)(=O)=O)c(F)cc1)C2=O,7 +neg,val,1901,NEG-C012682,Cc1ccc2c(c1)CC(C(=O)O)S2(=O)=O,[M-H]-,1023,1025,225.0227,5,60.0,Cc1cc2c(cc1)S(=O)(=O)C(C(=O)O)C2,4 +neg,val,1902,NEG-C012683,Cc1ccc2c(c1)CCC(C(=O)Nc1ccc(C(N)=O)cc1)O2,[M-H]-,210112,210114,309.12447,21,20.0,Cc1cc2c(cc1)OC(C(=O)Nc1ccc(C(N)=O)cc1)CC2,4 +neg,val,1903,NEG-C012687,Cc1ccc2c(c1)NC(=O)C(CC(=O)NCCCN(C)C)S2,[M-H]-,150512,150514,320.14382,3,15.0,Cc1ccc2c(c1)NC(=O)C(CC(=O)NCCCN(C)C)S2,6 +neg,val,1904,NEG-C012689,Cc1ccc2c(c1)NC(SCc1ccccc1Cl)=NS2(=O)=O,[M-H]-,85239,85241,351.00342,97,20.0,Cc1ccc2c(c1)NC(SCc1ccccc1Cl)=NS2(=O)=O,7 +neg,val,1905,NEG-C012695,Cc1ccc2cc(-c3nc4ccccc4cc3C(=O)O)oc2c1,[M-H]-,532379,532381,302.08227,11,20.0,Cc1ccc2cc(-c3nc4ccccc4cc3C(=O)O)oc2c1,4 +neg,val,1906,NEG-C012706,Cc1ccc2nc(C)c(C(=O)N/N=C/c3cccnc3)cc2c1,[M-H]-,528003,528005,303.12514,48,20.0,Cc1cc2cc(C(=O)N/N=C/c3cnccc3)c(C)nc2cc1,12 +neg,val,1907,NEG-C012707,Cc1ccc2nc(C)cc(C(=O)NC3CCC(=O)NC3=O)c2c1,[M-H]-,167571,167573,310.11971,27,60.0,Cc1cc2c(C(=O)NC3CCC(=O)NC3=O)cc(C)nc2cc1,7 +neg,val,1908,NEG-C012714,Cc1ccc2nc(NC(=O)C3CCN(S(=O)(=O)c4cn(C(C)C)cn4)CC3)sc2c1,[M-H]-,295659,295661,446.13261,12,60.0,Cc1ccc2nc(NC(=O)C3CCN(S(=O)(=O)c4cn(C(C)C)cn4)CC3)sc2c1,5 +neg,val,1909,NEG-C012725,Cc1ccc2ncn(CC(=O)O)c2c1,[M-H]-,274,276,189.06695,54,20.0,Cc1cc2c(cc1)ncn2CC(=O)O,7 +neg,val,1910,NEG-C012739,Cc1ccc2onc(CC(=O)Nc3ccc4ccccc4c3)c2c1,[M-H]-,537199,537201,315.1139,11,60.0,Cc1ccc2onc(CC(=O)Nc3ccc4ccccc4c3)c2c1,7 +neg,val,1911,NEG-C012741,Cc1ccc2scc(CC(=O)O)c2c1,[M-H]-,10947,10949,205.03288,5,20.0,Cc1cc2c(cc1)scc2CC(=O)O,4 +neg,val,1912,NEG-C012753,Cc1cccc(-c2nc(C(=O)O)c(C)[nH]2)c1,[M-H]-,24049,24051,215.0826,4,30.0,Cc1cc(-c2nc(C(=O)O)c(C)[nH]2)ccc1,7 +neg,val,1913,NEG-C012768,Cc1cccc(/C=N/Nc2cc(N3CCOCC3)n3nc(-c4ccncc4)cc3n2)c1,[M-H]-,352895,352897,412.18913,49,20.0,Cc1cc(/C=N/Nc2nc3cc(-c4ccncc4)nn3c(N3CCOCC3)c2)ccc1,4 +neg,val,1914,NEG-C012782,Cc1cccc(C(=O)NC2CCC(C(=O)O)C2)c1,[M-H]-,70009,70011,246.11357,4,60.0,Cc1cc(C(=O)NC2CCC(C(=O)O)C2)ccc1,7 +neg,val,1915,NEG-C012790,Cc1cccc(C(=O)NNC(=O)c2cccc(Br)c2)c1,[M-H]-,84927,84929,331.00876,15,20.0,Cc1cccc(C(=O)NNC(=O)c2cccc(Br)c2)c1,4 +neg,val,1916,NEG-C012792,Cc1cccc(C(=O)Nc2c(-c3ccccc3)nc3cc(C)ccn23)c1,[M-H]-,330406,330408,340.14554,5,20.0,Cc1cccc(C(=O)Nc2c(-c3ccccc3)nc3cc(C)ccn23)c1,5 +neg,val,1917,NEG-C012794,Cc1cccc(C(=O)Nc2c(C(=O)N3CCN(c4ccccn4)CC3)[nH]c3ccccc23)c1,[M-H]-,384720,384722,438.19355,14,45.0,Cc1cccc(C(=O)Nc2c(C(=O)N3CCN(c4ccccn4)CC3)[nH]c3ccccc23)c1,7 +neg,val,1918,NEG-C012825,Cc1cccc(C)c1NC(=O)Cn1cnc2onc(C)c2c1=O,[M-H]-,128264,128266,311.11496,25,30.0,Cc1cccc(C)c1NC(=O)Cn1cnc2onc(C)c2c1=O,7 +neg,val,1919,NEG-C012833,Cc1cccc(C)c1NS(=O)(=O)c1ccc(C2CNC(=O)C2)cc1,[M-H]-,217659,217661,343.11219,35,20.0,Cc1cccc(C)c1NS(=O)(=O)c1ccc(C2CNC(=O)C2)cc1,7 +neg,val,1920,NEG-C012839,Cc1cccc(C2(C(=O)N3CCC(S(N)(=O)=O)C3)CC2)c1,[M-H]-,459497,459499,307.11219,10,20.0,Cc1cc(C2(C(=O)N3CCC(S(N)(=O)=O)C3)CC2)ccc1,7 +neg,val,1921,NEG-C012840,Cc1cccc(C2(CNC(=O)CC3C=CS(=O)(=O)C3)CCCC2)c1,[M-H]-,480702,480704,346.14824,3,20.0,Cc1cc(C2(CNC(=O)CC3C=CS(=O)(=O)C3)CCCC2)ccc1,0 +neg,val,1922,NEG-C012847,Cc1cccc(CC(=O)NCCCc2cnc3ncnn3c2)c1,[M-H]-,176842,176844,308.15168,5,20.0,Cc1cc(CC(=O)NCCCc2cn3ncnc3nc2)ccc1,9 +neg,val,1923,NEG-C012849,Cc1cccc(CC(=O)Nc2ccc(C)c(N3CCCCC3=O)c2)c1,[M-H]-,317495,317497,335.1765,9,20.0,Cc1cccc(CC(=O)Nc2ccc(C)c(N3CCCCC3=O)c2)c1,3 +neg,val,1924,NEG-C012853,Cc1cccc(CCNC(=S)Nc2ccc3nc(N4CCN(C)CC4)cc(C)c3c2)c1,[M-H]-,495328,495330,432.22274,5,20.0,Cc1cccc(CCNC(=S)Nc2ccc3nc(N4CCN(C)CC4)cc(C)c3c2)c1,7 +neg,val,1925,NEG-C012860,Cc1cccc(CS(=O)(=O)NCc2cncc(-c3ccoc3)c2)c1,[M-H]-,210468,210470,341.09654,9,60.0,Cc1cccc(CS(=O)(=O)NCc2cncc(-c3ccoc3)c2)c1,7 +neg,val,1926,NEG-C012863,Cc1cccc(CS(=O)(=O)Nc2cnc3cc(C)nn3c2)c1,[M-H]-,94169,94171,315.09212,25,20.0,Cc1cccc(CS(=O)(=O)Nc2cnc3cc(C)nn3c2)c1,7 +neg,val,1927,NEG-C012869,Cc1cccc(N(CC(=O)N/N=C/c2ccc(C)c(C)c2C)S(C)(=O)=O)c1C,[M-H]-,323061,323063,400.17004,5,30.0,Cc1cccc(N(CC(=O)N/N=C/c2ccc(C)c(C)c2C)S(C)(=O)=O)c1C,7 +neg,val,1928,NEG-C012890,Cc1cccc(NC(=O)Cn2nc(C(F)(F)F)c(Cl)c2C)c1Cl,[M-H]-,57062,57064,364.02368,12,60.0,Cc1cccc(NC(=O)Cn2nc(C(F)(F)F)c(Cl)c2C)c1Cl,7 +neg,val,1929,NEG-C012893,Cc1cccc(NC(=O)N2CCCC(C(=O)O)C2)c1,[M-H]-,71625,71627,261.12447,30,20.0,Cc1cc(NC(=O)N2CCCC(C(=O)O)C2)ccc1,7 +neg,val,1930,NEG-C012897,Cc1cccc(NC(=O)N2CCc3nc(-c4ccc(F)cc4)ncc3C2)c1C,[M-H]-,332664,332666,375.16266,17,60.0,Cc1c(C)c(NC(=O)N2CCc3nc(-c4ccc(F)cc4)ncc3C2)ccc1,4 +neg,val,1931,NEG-C012898,Cc1cccc(NC(=O)NC(C)c2nc(C(F)(F)F)n[nH]2)c1F,[M-H]-,40097,40099,330.09835,8,15.0,Cc1c(F)c(NC(=O)NC(C)c2nc(C(F)(F)F)n[nH]2)ccc1,7 +neg,val,1932,NEG-C012905,Cc1cccc(NC(=O)OC(C)(C)C)c1C(=O)O,[M-H]-,47895,47897,250.10848,19,20.0,Cc1cccc(NC(=O)OC(C)(C)C)c1C(=O)O,4 +neg,val,1933,NEG-C012917,Cc1cccc(NC2=NC(=S)N(c3cccc(C(=O)O)c3)C23CCCCC3)c1,[M-H]-,336029,336031,392.14382,20,20.0,Cc1cc(NC2=NC(=S)N(c3cccc(C(=O)O)c3)C23CCCCC3)ccc1,7 +neg,val,1934,NEG-C012920,Cc1cccc(NS(=O)(=O)c2ccc(Br)c3ccccc23)n1,[M-H]-,118290,118292,374.98084,22,20.0,Cc1nc(NS(=O)(=O)c2ccc(Br)c3ccccc23)ccc1,4 +neg,val,1935,NEG-C012921,Cc1cccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)c1,[M-H]-,91670,91672,304.0649,3,20.0,Cc1cccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)c1,4 +neg,val,1936,NEG-C012934,Cc1cccc(OCC(=O)NCC(c2ccccc2)c2c[nH]c3ccccc23)c1,[M-H]-,375448,375450,383.1765,18,60.0,Cc1cc(OCC(=O)NCC(c2ccccc2)c2c[nH]c3ccccc23)ccc1,4 +neg,val,1937,NEG-C012939,Cc1cccc(OCC(=O)Nc2ccc3c(c2)C(=O)NCCO3)c1,[M-H]-,210924,210926,325.11938,3,60.0,Cc1cccc(OCC(=O)Nc2ccc3c(c2)C(=O)NCCO3)c1,4 +neg,val,1938,NEG-C012955,Cc1cccc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3ccc(-c4nc(NC5CCOCC5)ncc4Cl)cc3C2=O)c1,[M-H]-,497835,497837,548.20701,3,20.0,Cc1cc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3c(cc(-c4nc(NC5CCOCC5)ncc4Cl)cc3)C2=O)ccc1,1 +neg,val,1939,NEG-C012961,Cc1cccc2c(=O)n(CC(=O)O)cnc12,[M-H]-,10637,10639,217.06187,22,15.0,Cc1c2ncn(CC(=O)O)c(=O)c2ccc1,7 +neg,val,1940,NEG-C012965,Cc1cccc2c1CC(C(=O)O)O2,[M-H]-,787,789,177.05572,3,60.0,Cc1c2CC(C(=O)O)Oc2ccc1,4 +neg,val,1941,NEG-C012972,Cc1cccc2nc(C(=O)N3CCCC(C(C)(C)C(=O)O)C3)cn12,[M-H]-,228030,228032,328.16667,11,45.0,Cc1cccc2nc(C(=O)N3CCCC(C(C)(C)C(=O)O)C3)cn12,4 +neg,val,1942,NEG-C012975,Cc1cccc2sc(NC(=O)COc3ccc4ccccc4c3)nc12,[M-H]-,275467,275469,347.08597,10,20.0,Cc1cccc2sc(NC(=O)COc3ccc4ccccc4c3)nc12,4 +neg,val,1943,NEG-C012977,Cc1cccc2sc(NC(=O)c3nccc(C(F)(F)F)n3)nc12,[M-H]-,80672,80674,337.03764,5,20.0,Cc1cccc2sc(NC(=O)c3nccc(C(F)(F)F)n3)nc12,7 +neg,val,1944,NEG-C012982,Cc1ccccc1-c1cccc(COc2ccc(OCC(=O)O)c(F)c2)c1,[M-H]-,544710,544712,365.11946,15,20.0,Cc1ccccc1-c1cccc(COc2cc(F)c(OCC(=O)O)cc2)c1,4 +neg,val,1945,NEG-C012988,Cc1ccccc1-c1nnc(NC(=O)Cc2ccc(F)cc2)s1,[M-H]-,521974,521976,326.07689,21,60.0,Cc1ccccc1-c1nnc(NC(=O)Cc2ccc(F)cc2)s1,7 +neg,val,1946,NEG-C013000,Cc1ccccc1C(=O)NC(=S)Nc1sc(C)c(C)c1C(N)=O,[M-H]-,130891,130893,346.06894,17,60.0,Cc1ccccc1C(=O)NC(=S)Nc1sc(C)c(C)c1C(N)=O,7 +neg,val,1947,NEG-C013001,Cc1ccccc1C(=O)NC1(C(=O)O)CCCCC1,[M-H]-,104598,104600,260.12922,7,20.0,Cc1ccccc1C(=O)NC1(C(=O)O)CCCCC1,7 +neg,val,1948,NEG-C013002,Cc1ccccc1C(=O)NC1CCC(C(=O)O)C1,[M-H]-,69977,69979,246.11357,6,20.0,Cc1ccccc1C(=O)NC1CCC(C(=O)O)C1,4 +neg,val,1949,NEG-C013015,Cc1ccccc1C(=O)Nc1ccc(C(=O)NNC(=O)C2CC2)cc1,[M-H]-,533547,533549,336.13537,31,60.0,Cc1ccccc1C(=O)Nc1ccc(C(=O)NNC(=O)C2CC2)cc1,7 +neg,val,1950,NEG-C013019,Cc1ccccc1C(=O)Nc1ccccc1NC(=O)c1ccccc1C,[M-H]-,331403,331405,343.1452,9,60.0,Cc1ccccc1C(=O)Nc1ccccc1NC(=O)c1ccccc1C,6 +neg,val,1951,NEG-C013044,Cc1ccccc1Cn1ccc(NC(=O)CCCC(=O)O)n1,[M-H]-,138494,138496,300.13537,11,20.0,Cc1ccccc1Cn1ccc(NC(=O)CCCC(=O)O)n1,7 +neg,val,1952,NEG-C013048,Cc1ccccc1N1CC(C(=O)O)CCC1=O,[M-H]-,44086,44088,232.09792,21,20.0,Cc1ccccc1N1CC(C(=O)O)CCC1=O,7 +neg,val,1953,NEG-C013060,Cc1ccccc1NC(=O)N1CCN(c2nccs2)C(=O)C1,[M-H]-,94127,94129,315.09212,20,20.0,Cc1ccccc1NC(=O)N1CCN(c2nccs2)C(=O)C1,7 +neg,val,1954,NEG-C013073,Cc1ccccc1NC(=O)c1cnn2c1NC1=C(C(=O)CCC1)C2c1ccc(C(=O)O)cc1,[M-H]-,374547,374549,441.15683,150,20.0,Cc1ccccc1NC(=O)c1c2NC3=C(C(=O)CCC3)C(c3ccc(C(=O)O)cc3)n2nc1,5 +neg,val,1955,NEG-C013076,Cc1ccccc1NC(C(=O)O)c1ccc(Cl)cc1,[M-H]-,87213,87215,274.06403,15,20.0,Cc1ccccc1NC(C(=O)O)c1ccc(Cl)cc1,4 +neg,val,1956,NEG-C013083,Cc1ccccc1OCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O,[M-H]-,282640,282642,351.13503,21,30.0,Cc1ccccc1OCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O,7 +neg,val,1957,NEG-C013084,Cc1ccccc1OCC(=O)NC1CC(=O)N(c2ccc(F)cc2)C1,[M-H]-,248781,248783,341.1307,7,20.0,Cc1ccccc1OCC(=O)NC1CC(=O)N(c2ccc(F)cc2)C1,4 +neg,val,1958,NEG-C013112,Cc1ccn(CC(=O)NNC(=S)NCc2ccccc2)n1,[M-H]-,454612,454614,302.10811,28,30.0,Cc1ccn(CC(=O)NNC(=S)NCc2ccccc2)n1,7 +neg,val,1959,NEG-C013113,Cc1ccn(CC(=O)O)c(=O)c1,[M-H]-,438969,438971,166.05097,4,20.0,Cc1cc(=O)n(CC(=O)O)cc1,2 +neg,val,1960,NEG-C013116,Cc1ccn2c(C(=O)N/N=C/c3cn(-c4ccccc4)nc3-c3cccs3)c(C)nc2c1,[M-H]-,548582,548584,439.13465,12,30.0,Cc1cc2nc(C)c(C(=O)N/N=C/c3cn(-c4ccccc4)nc3-c3cccs3)n2cc1,4 +neg,val,1961,NEG-C013117,Cc1ccn2c(C(=O)NN=Cc3ccc(Cl)cc3)c(C)nc2c1,[M-H]-,161363,161365,325.08616,4,20.0,Cc1ccn2c(C(=O)NN=Cc3ccc(Cl)cc3)c(C)nc2c1,1 +neg,val,1962,NEG-C013120,Cc1ccnc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(F)c(Cl)nc21,[M-H]-,461441,461443,347.07166,6,45.0,Cc1c(-n2c(=O)[nH]c(=O)c3cc(F)c(Cl)nc32)c(C(C)C)ncc1,11 +neg,val,1963,NEG-C013122,Cc1ccnc(N2CCN(c3nc(C(C)C)c(F)c(=O)[nH]3)CC2)n1,[M-H]-,145201,145203,331.16881,3,20.0,Cc1ccnc(N2CCN(c3nc(C(C)C)c(F)c(=O)[nH]3)CC2)n1,0 +neg,val,1964,NEG-C013130,Cc1ccnc2sc(C(=O)O)c(C)c12,[M-H]-,9715,9717,206.02812,8,60.0,Cc1c2c(C)c(C(=O)O)sc2ncc1,4 +neg,val,1965,NEG-C013132,Cc1ccncc1NC(=O)C(C)c1cccc(C#N)c1,[M-H]-,123871,123873,264.11424,26,20.0,Cc1c(NC(=O)C(C)c2cccc(C#N)c2)cncc1,7 +neg,val,1966,NEG-C013135,Cc1ccncc1NC(=O)Cc1cc(Cl)c2c(c1)OCCO2,[M-H]-,516220,516222,317.06984,6,30.0,Cc1c(NC(=O)Cc2cc3c(OCCO3)c(Cl)c2)cncc1,4 +neg,val,1967,NEG-C013143,Cc1ccoc1CN1CCc2c(cccc2C(=O)O)C1,[M-H]-,132515,132517,270.11357,14,20.0,Cc1c(CN2CCc3c(cccc3C(=O)O)C2)occ1,3 +neg,val,1968,NEG-C013144,Cc1ccsc1/C=N/NC(=O)c1cc(C(C)C)cc(C(C)C)c1O,[M-H]-,535568,535570,343.14857,5,45.0,Cc1ccsc1/C=N/NC(=O)c1cc(C(C)C)cc(C(C)C)c1O,2 +neg,val,1969,NEG-C013159,Cc1cn(-c2ccc(Cl)cc2)nc1NC(=O)C1CCNC(=O)C1,[M-H]-,129820,129822,331.09673,46,20.0,Cc1cn(-c2ccc(Cl)cc2)nc1NC(=O)C1CCNC(=O)C1,4 +neg,val,1970,NEG-C013163,Cc1cn(C(C)(C)C(=O)O)nc1C(F)(F)F,[M-H]-,439964,439966,235.06999,23,20.0,Cc1cn(C(C)(C)C(=O)O)nc1C(F)(F)F,7 +neg,val,1971,NEG-C013168,Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)nc1N,[M-H]-,4986,4988,256.0939,5,30.0,Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)nc1N,4 +neg,val,1972,NEG-C013170,Cc1cn([C@H]2C[C@H](F)[C@@H](CO)O2)c(=O)[nH]c1=O,[M-H]-,3156,3158,243.07866,7,20.0,Cc1cn([C@H]2C[C@H](F)[C@@H](CO)O2)c(=O)[nH]c1=O,4 +neg,val,1973,NEG-C013181,Cc1cn[nH]c1CNC1CCc2nc(-c3ccc(F)cc3F)cn2C1,[M-H]-,212832,212834,342.15358,6,20.0,Cc1c(CNC2CCc3nc(-c4c(F)cc(F)cc4)cn3C2)[nH]nc1,4 +neg,val,1974,NEG-C013182,Cc1cn[nH]c1NC(=O)Nc1ccc(Cn2ccccc2=O)cc1,[M-H]-,168698,168700,322.13095,32,20.0,Cc1c(NC(=O)Nc2ccc(Cn3ccccc3=O)cc2)[nH]nc1,7 +neg,val,1975,NEG-C013183,Cc1cnc(-c2ccc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3F)c3c2C(=O)NC3)[nH]1,[M-H]-,383168,383170,508.14021,14,20.0,Cc1cnc(-c2c3C(=O)NCc3c(-c3c(F)cc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)cc2)[nH]1,3 +neg,val,1976,NEG-C013185,Cc1cnc(-c2ccccc2C(C)C)nc1NCc1ccc(-n2ccnn2)cc1,[M-H]-,353978,353980,383.19897,19,20.0,Cc1cnc(-c2ccccc2C(C)C)nc1NCc1ccc(-n2ccnn2)cc1,4 +neg,val,1977,NEG-C013186,Cc1cnc(-c2cnc(NCCNc3ccc(C#N)cn3)nc2-c2ccc(Cl)cc2Cl)[nH]1,[M-H]-,488992,488994,463.09587,8,20.0,Cc1cnc(-c2cnc(NCCNc3ncc(C#N)cc3)nc2-c2c(Cl)cc(Cl)cc2)[nH]1,3 +neg,val,1978,NEG-C013192,Cc1cnc(C2=NC(C)(C(C)C)C(=O)N2)c(C(=O)O)c1,[M-H]-,68988,68990,274.11971,6,60.0,Cc1cc(C(=O)O)c(C2=NC(C)(C(C)C)C(=O)N2)nc1,4 +neg,val,1979,NEG-C013195,Cc1cnc(NC(=O)CC2(Cn3cnnn3)CCCCC2)s1,[M-H]-,76275,76277,319.13465,15,60.0,Cc1cnc(NC(=O)CC2(Cn3cnnn3)CCCCC2)s1,7 +neg,val,1980,NEG-C013199,Cc1cnc(NC(=O)c2c[nH]c3c(F)cccc3c2=O)s1,[M-H]-,453231,453233,302.0405,38,20.0,Cc1cnc(NC(=O)c2c[nH]c3c(F)cccc3c2=O)s1,15 +neg,val,1981,NEG-C013225,Cc1cnn(C)c1S(=O)(=O)NCC(Cc1ccccn1)C(=O)O,[M-H]-,454773,454775,337.0976,17,30.0,Cc1c(S(=O)(=O)NCC(Cc2ccccn2)C(=O)O)n(C)nc1,7 +neg,val,1982,NEG-C013226,Cc1cnn(C)c1S(=O)(=O)NCC(Oc1ccc(F)cc1)C(=O)O,[M-H]-,66123,66125,356.07219,23,30.0,Cc1c(S(=O)(=O)NCC(Oc2ccc(F)cc2)C(=O)O)n(C)nc1,7 +neg,val,1983,NEG-C013236,Cc1cnn(CCC(=O)NNC(=S)Nc2ccccc2)c1,[M-H]-,454603,454605,302.10811,6,15.0,Cc1cnn(CCC(=O)NNC(=S)Nc2ccccc2)c1,7 +neg,val,1984,NEG-C013240,Cc1coc(C(=O)NC2CCOC3(C2)CC(C(=O)O)C3)c1,[M-H]-,104936,104938,292.11905,15,20.0,Cc1coc(C(=O)NC2CCOC3(C2)CC(C(=O)O)C3)c1,4 +neg,val,1985,NEG-C013258,Cc1csc(C(=O)NCC2(O)CCC(F)(F)CC2)c1,[M-H]-,508070,508072,288.08753,6,30.0,Cc1csc(C(=O)NCC2(O)CCC(F)(F)CC2)c1,7 +neg,val,1986,NEG-C013265,Cc1csc(C(C)NC(=O)N2CCN(c3ccc(C#N)cn3)CC2)n1,[M-H]-,525184,525186,355.13465,40,20.0,Cc1csc(C(C)NC(=O)N2CCN(c3ncc(C#N)cc3)CC2)n1,4 +neg,val,1987,NEG-C013267,Cc1csc(C(F)(F)C(=O)O)n1,[M-H]-,429559,429561,191.99363,69,20.0,Cc1csc(C(F)(F)C(=O)O)n1,4 +neg,val,1988,NEG-C013270,Cc1csc(NC(=O)C2=C(O)c3sc(Cl)cc3S(=O)(=O)N2C)n1,[M-H]-,21643,21645,389.94492,17,15.0,Cc1csc(NC(=O)C2=C(O)c3c(cc(Cl)s3)S(=O)(=O)N2C)n1,4 +neg,val,1989,NEG-C013276,Cc1csc(NC(=O)CSc2nc(-c3ccccc3)cs2)n1,[M-H]-,86156,86158,346.0148,6,30.0,Cc1csc(NC(=O)CSc2nc(-c3ccccc3)cs2)n1,4 +neg,val,1990,NEG-C013280,Cc1csc(SCC(=O)Nc2nc3ccccc3s2)n1,[M-H]-,451128,451130,319.99915,6,30.0,Cc1csc(SCC(=O)Nc2nc3ccccc3s2)n1,7 +neg,val,1991,NEG-C013291,Cc1n[nH]c(C)c1CC(=O)N1Cc2ccccc2C(C(=O)O)C1,[M-H]-,175425,175427,312.13537,12,30.0,Cc1n[nH]c(C)c1CC(=O)N1Cc2ccccc2C(C(=O)O)C1,4 +neg,val,1992,NEG-C013305,Cc1n[nH]c(C)c1S(=O)(=O)N1CCOc2ccc(Cl)cc21,[M-H]-,507328,507330,326.03716,21,60.0,Cc1n[nH]c(C)c1S(=O)(=O)N1CCOc2c1cc(Cl)cc2,7 +neg,val,1993,NEG-C013309,Cc1n[nH]c(SCC(=O)Nc2c(Cl)cccc2Cl)nc1=O,[M-H]-,21538,21540,342.98288,20,20.0,Cc1n[nH]c(SCC(=O)Nc2c(Cl)cccc2Cl)nc1=O,7 +neg,val,1994,NEG-C013312,Cc1n[nH]c(SCC(=O)Nc2ccccc2)nc1=O,[M-H]-,24590,24592,275.06082,14,60.0,Cc1n[nH]c(SCC(=O)Nc2ccccc2)nc1=O,7 +neg,val,1995,NEG-C013318,Cc1nc(-c2c[nH]c(C(=O)O)c2)cs1,[M-H]-,445543,445545,207.02337,33,20.0,Cc1nc(-c2c[nH]c(C(=O)O)c2)cs1,4 +neg,val,1996,NEG-C013322,Cc1nc(-c2cc(S(=O)(=O)NCC(=O)NCc3ccccc3Cl)c(C)s2)no1,[M-H]-,522982,522984,439.0307,25,60.0,Cc1nc(-c2cc(S(=O)(=O)NCC(=O)NCc3ccccc3Cl)c(C)s2)no1,7 +neg,val,1997,NEG-C013328,Cc1nc(-c2ccc(NC(=O)C3CC=CCC3C(=O)O)cc2)cs1,[M-H]-,210528,210530,341.09654,18,20.0,Cc1nc(-c2ccc(NC(=O)C3CC=CCC3C(=O)O)cc2)cs1,7 +neg,val,1998,NEG-C013333,Cc1nc(-c2cccc(NC(=O)Cc3ccc(Cl)cc3)c2)cs1,[M-H]-,201429,201431,341.05209,4,60.0,Cc1nc(-c2cccc(NC(=O)Cc3ccc(Cl)cc3)c2)cs1,7 +neg,val,1999,NEG-C013334,Cc1nc(-c2cccc(NC(=O)NC(C)CN3CCCC3=O)c2)n[nH]1,[M-H]-,189016,189018,341.17315,9,20.0,Cc1nc(-c2cc(NC(=O)NC(C)CN3CCCC3=O)ccc2)n[nH]1,7 +neg,val,2000,NEG-C013339,Cc1nc(-c2cccc(NC(=O)c3ccc(=O)[nH]n3)c2)n[nH]1,[M-H]-,58293,58295,295.0949,22,20.0,Cc1nc(-c2cc(NC(=O)c3n[nH]c(=O)cc3)ccc2)n[nH]1,7 +neg,val,2001,NEG-C013349,Cc1nc(-c2ccccc2)sc1C(=O)O,[M-H]-,20868,20870,218.02812,20,20.0,Cc1c(C(=O)O)sc(-c2ccccc2)n1,4 +neg,val,2002,NEG-C013359,Cc1nc(-c2cccs2)ccc1C(=O)NC1CCC(=O)NC1=O,[M-H]-,516329,516331,328.07614,97,20.0,Cc1c(C(=O)NC2CCC(=O)NC2=O)ccc(-c2cccs2)n1,4 +neg,val,2003,NEG-C013367,Cc1nc(-n2cccc2)sc1C(=O)NCCn1cccn1,[M-H]-,64604,64606,300.09246,6,60.0,Cc1nc(-n2cccc2)sc1C(=O)NCCn1cccn1,7 +neg,val,2004,NEG-C013369,Cc1nc(-n2cccc2)sc1C(=O)N[C@@H](CCCNC(N)=O)C(=O)O,[M-H]-,104245,104247,364.1085,39,20.0,Cc1c(C(=O)N[C@@H](CCCNC(N)=O)C(=O)O)sc(-n2cccc2)n1,4 +neg,val,2005,NEG-C013383,Cc1nc(C(=O)NC2CCS(=O)(=O)C2)cc(C(F)(F)F)n1,[M-H]-,504264,504266,322.04787,23,45.0,Cc1nc(C(=O)NC2CCS(=O)(=O)C2)cc(C(F)(F)F)n1,7 +neg,val,2006,NEG-C013394,Cc1nc(C(C)(C)C)[nH]c(=O)c1C(=O)NC(C)c1ncn[nH]1,[M-H]-,76123,76125,303.1575,3,20.0,Cc1c(C(=O)NC(C)c2ncn[nH]2)c(=O)[nH]c(C(C)(C)C)n1,7 +neg,val,2007,NEG-C013395,Cc1nc(C(C)(C)NC(=O)c2cc(C3CCCCC3)[nH]n2)no1,[M-H]-,151477,151479,316.1779,19,20.0,Cc1nc(C(C)(C)NC(=O)c2n[nH]c(C3CCCCC3)c2)no1,4 +neg,val,2008,NEG-C013409,Cc1nc(C)c(C(=O)Nc2ccc(OCC(=O)O)cc2C)s1,[M-H]-,93710,93712,319.0758,27,30.0,Cc1nc(C)c(C(=O)Nc2c(C)cc(OCC(=O)O)cc2)s1,7 +neg,val,2009,NEG-C013410,Cc1nc(C)c(C(=O)Nc2nc(-c3ccc(C)c(C)c3)cs2)s1,[M-H]-,168607,168609,342.07403,5,45.0,Cc1nc(C)c(C(=O)Nc2nc(-c3ccc(C)c(C)c3)cs2)s1,3 +neg,val,2010,NEG-C013412,Cc1nc(C)c(S(=O)(=O)Nc2ccc3c(c2)COC3)s1,[M-H]-,42231,42233,309.03731,46,20.0,Cc1nc(C)c(S(=O)(=O)Nc2cc3c(cc2)COC3)s1,7 +neg,val,2011,NEG-C013417,Cc1nc(C)n(C(C)CNS(=O)(=O)c2ccc(Cl)cc2)n1,[M-H]-,46599,46601,327.0688,7,60.0,Cc1nc(C)n(C(C)CNS(=O)(=O)c2ccc(Cl)cc2)n1,7 +neg,val,2012,NEG-C013422,Cc1nc(C2CC2)oc1C(=O)Nc1nc(CN2CCOCC2)cs1,[M-H]-,143814,143816,347.11834,3,20.0,Cc1c(C(=O)Nc2nc(CN3CCOCC3)cs2)oc(C2CC2)n1,0 +neg,val,2013,NEG-C013433,Cc1nc(C2CCN(C)CC2)c2n1CCN(C(=O)Cn1cnnn1)C2,[M-H]-,153163,153165,343.20003,5,20.0,Cc1nc(C2CCN(C)CC2)c2CN(C(=O)Cn3cnnn3)CCn12,3 +neg,val,2014,NEG-C013434,Cc1nc(C2CCN(CC(=O)NCc3ccc(C)c(F)c3)C2)n[nH]1,[M-H]-,186295,186297,330.17356,10,45.0,Cc1nc(C2CCN(CC(=O)NCc3cc(F)c(C)cc3)C2)n[nH]1,7 +neg,val,2015,NEG-C013435,Cc1nc(C2CCOC2)sc1C(=O)O,[M-H]-,440643,440645,212.03869,19,20.0,Cc1c(C(=O)O)sc(C2CCOC2)n1,4 +neg,val,2016,NEG-C013445,Cc1nc(CC(C)C)oc1C(=O)O,[M-H]-,442135,442137,182.08227,7,20.0,Cc1c(C(=O)O)oc(CC(C)C)n1,4 +neg,val,2017,NEG-C013450,Cc1nc(CNC(=O)C2CCCc3ccccc32)sc1C(=O)O,[M-H]-,467967,467969,329.09654,15,15.0,Cc1c(C(=O)O)sc(CNC(=O)C2CCCc3ccccc32)n1,4 +neg,val,2018,NEG-C013454,Cc1nc(Cl)sc1C(=O)Nc1ccc(C(C)(C)C)cc1,[M-H]-,95184,95186,307.06774,10,20.0,Cc1nc(Cl)sc1C(=O)Nc1ccc(C(C)(C)C)cc1,4 +neg,val,2019,NEG-C013456,Cc1nc(Cl)sc1C(=O)Nc1cccc2ccccc12,[M-H]-,82365,82367,301.02079,9,20.0,Cc1nc(Cl)sc1C(=O)Nc1cccc2ccccc12,4 +neg,val,2020,NEG-C013471,Cc1nc(N2CCCC2)nc(C)c1NS(=O)(=O)c1cccs1,[M-H]-,72276,72278,337.07984,8,60.0,Cc1nc(N2CCCC2)nc(C)c1NS(=O)(=O)c1cccs1,7 +neg,val,2021,NEG-C013474,Cc1nc(N2CCN(C(=O)c3ccc(COC(C)C)o3)CC2)[nH]c(=O)c1F,[M-H]-,227248,227250,377.16306,9,45.0,Cc1nc(N2CCN(C(=O)c3ccc(COC(C)C)o3)CC2)[nH]c(=O)c1F,15 +neg,val,2022,NEG-C013476,Cc1nc(N2CCN(C)CC2)nc(C)c1NC(=O)Nc1ccccc1,[M-H]-,232337,232339,339.19388,5,30.0,Cc1nc(N2CCN(C)CC2)nc(C)c1NC(=O)Nc1ccccc1,4 +neg,val,2023,NEG-C013477,Cc1nc(N2CCN(C)CC2)nc(C)c1NC(=O)c1cccc(F)c1,[M-H]-,224129,224131,342.17356,11,60.0,Cc1nc(N2CCN(C)CC2)nc(C)c1NC(=O)c1cccc(F)c1,3 +neg,val,2024,NEG-C013492,Cc1nc(NC(=O)OC(C)(C)C)ncc1C(=O)O,[M-H]-,16572,16574,252.09898,20,30.0,Cc1nc(NC(=O)OC(C)(C)C)ncc1C(=O)O,4 +neg,val,2025,NEG-C013495,Cc1nc(NC(=S)NC(=O)c2ccco2)sc1C(=O)N(C)C,[M-H]-,42409,42411,337.04346,16,60.0,Cc1nc(NC(=S)NC(=O)c2ccco2)sc1C(=O)N(C)C,4 +neg,val,2026,NEG-C013503,Cc1nc(NC2CCN(C3CCOCC3)C2)cc(C(F)(F)F)n1,[M-H]-,107934,107936,329.15947,9,60.0,Cc1nc(NC2CCN(C3CCOCC3)C2)cc(C(F)(F)F)n1,3 +neg,val,2027,NEG-C013515,Cc1nc(NCc2ccc(-c3cccc(Cl)c3C)o2)n[nH]1,[M-H]-,89416,89418,301.08616,16,20.0,Cc1nc(NCc2ccc(-c3cccc(Cl)c3C)o2)n[nH]1,4 +neg,val,2028,NEG-C013527,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(C(=O)CCCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)(C)C)CC2)n1,[M-H]-,424929,424931,1010.39417,13,45.0,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(C(=O)CCCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c4c(C)ncs4)cc3)C(C)(C)C)CC2)n1,5 +neg,val,2029,NEG-C013534,Cc1nc([C@@H]2CCCN2S(=O)(=O)Cc2cccc(F)c2)n[nH]1,[M-H]-,68453,68455,323.09835,55,20.0,Cc1nc([C@@H]2CCCN2S(=O)(=O)Cc2cc(F)ccc2)n[nH]1,7 +neg,val,2030,NEG-C013537,Cc1nc([C@@H]2CN(S(=O)(=O)N3CCCCC3)C[C@H]2C2CC2)n[nH]1,[M-H]-,515216,515218,338.16562,19,60.0,Cc1nc([C@@H]2CN(S(=O)(=O)N3CCCCC3)C[C@H]2C2CC2)n[nH]1,7 +neg,val,2031,NEG-C013546,Cc1nc2c([nH]1)CC(C(=O)NCCCN1CCOCC1)CC2,[M-H]-,465176,465178,305.1983,3,45.0,Cc1nc2c([nH]1)CC(C(=O)NCCCN1CCOCC1)CC2,2 +neg,val,2032,NEG-C013549,Cc1nc2c(c(=O)[nH]1)CN(c1ncnc3sc(C)c(C)c13)C2,[M-H]-,513058,513060,312.09246,45,20.0,Cc1nc2c(CN(c3c4c(C)c(C)sc4ncn3)C2)c(=O)[nH]1,4 +neg,val,2033,NEG-C013551,Cc1nc2c(c(C)nn2C)c(C)c1CCC(=O)O,[M-H]-,46839,46841,246.1248,22,20.0,Cc1c(CCC(=O)O)c(C)c2c(C)nn(C)c2n1,3 +neg,val,2034,NEG-C013556,Cc1nc2c3ccccc3nn2c(C)c1CCC(=O)N1CCCC1C(=O)O,[M-H]-,287695,287697,365.16192,25,60.0,Cc1nc2c3ccccc3nn2c(C)c1CCC(=O)N1CCCC1C(=O)O,7 +neg,val,2035,NEG-C013574,Cc1nc2ccc(C(=O)O)cc2[nH]1,[M-H]-,445218,445220,175.0513,20,20.0,Cc1nc2c(cc(C(=O)O)cc2)[nH]1,4 +neg,val,2036,NEG-C013583,Cc1nc2ccc(NC(=O)c3cc(N4CCOCC4)ncn3)cc2[nH]1,[M-H]-,173321,173323,337.14185,7,20.0,Cc1nc2c(cc(NC(=O)c3cc(N4CCOCC4)ncn3)cc2)[nH]1,3 +neg,val,2037,NEG-C013592,Cc1nc2ccccc2c(=O)n1CC(=O)O,[M-H]-,10654,10656,217.06187,8,20.0,Cc1nc2ccccc2c(=O)n1CC(=O)O,7 +neg,val,2038,NEG-C013601,Cc1nc2ccccc2n1Cc1nc2ccccc2n1CC(N)=O,[M-H]-,528800,528802,318.13603,6,20.0,Cc1nc2ccccc2n1Cc1nc2ccccc2n1CC(N)=O,4 +neg,val,2039,NEG-C013605,Cc1nc2ccccn2c(=O)c1Cc1nnc(SCc2cc(=O)c3cccc(C)c3[nH]2)n1C,[M-H]-,364128,364130,457.14522,27,20.0,Cc1c(Cc2nnc(SCc3cc(=O)c4cccc(C)c4[nH]3)n2C)c(=O)n2ccccc2n1,4 +neg,val,2040,NEG-C013631,Cc1nc2sc(C(c3cccs3)N3CCN(C)CC3)c(O)n2n1,[M-H]-,104393,104395,348.09583,17,20.0,Cc1nc2sc(C(c3cccs3)N3CCN(C)CC3)c(O)n2n1,12 +neg,val,2041,NEG-C013637,Cc1ncc(-c2ccc(NS(=O)(=O)c3ccccc3C)cc2)o1,[M-H]-,466492,466494,327.08089,35,60.0,Cc1ncc(-c2ccc(NS(=O)(=O)c3ccccc3C)cc2)o1,7 +neg,val,2042,NEG-C013640,Cc1ncc(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)[nH]1,[M-H]-,130324,130326,337.12817,63,20.0,Cc1ncc(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)[nH]1,7 +neg,val,2043,NEG-C013651,Cc1ncc(CNC(=O)c2ccc(-n3cnnn3)cc2Cl)s1,[M-H]-,36668,36670,333.03308,6,60.0,Cc1ncc(CNC(=O)c2c(Cl)cc(-n3cnnn3)cc2)s1,4 +neg,val,2044,NEG-C013654,Cc1ncc(CO)c(CO)c1O,[M-H]-,435660,435662,168.06662,13,60.0,Cc1ncc(CO)c(CO)c1O,14 +neg,val,2045,NEG-C013655,Cc1ncc(COP(=O)(O)O)c(CN(CCN(CC(=O)O)Cc2c(COP(=O)(O)O)cnc(C)c2O)CC(=O)O)c1O,[M-H]-,546514,546516,637.13175,4,20.0,Cc1ncc(COP(=O)(O)O)c(CN(CCN(CC(=O)O)Cc2c(O)c(C)ncc2COP(=O)(O)O)CC(=O)O)c1O,11 +neg,val,2046,NEG-C013657,Cc1ncc(Cl)cc1NCc1ccc(C(=O)NC(CC2CCCC2)C(=O)NC2CC2)s1,[M-H]-,358507,358509,459.1627,9,30.0,Cc1c(NCc2ccc(C(=O)NC(CC3CCCC3)C(=O)NC3CC3)s2)cc(Cl)cn1,15 +neg,val,2047,NEG-C013679,Cc1nccc(NC2CCN(c3ccc(Cl)cc3)C2)n1,[M-H]-,95223,95225,287.1069,5,45.0,Cc1nccc(NC2CCN(c3ccc(Cl)cc3)C2)n1,4 +neg,val,2048,NEG-C013695,Cc1nccn1CC1CCN(C(=O)Nc2cccs2)CC1,[M-H]-,107024,107026,303.12851,17,20.0,Cc1nccn1CC1CCN(C(=O)Nc2cccs2)CC1,7 +neg,val,2049,NEG-C013698,Cc1ncn(CC(=O)NCc2ccc(-c3cccnc3)nc2)c(=O)c1C,[M-H]-,250233,250235,348.1466,12,20.0,Cc1ncn(CC(=O)NCc2ccc(-c3cccnc3)nc2)c(=O)c1C,7 +neg,val,2050,NEG-C013699,Cc1ncn(CC(=O)NCc2cncc(-c3ccco3)c2)c(=O)c1C,[M-H]-,529346,529348,337.13061,7,60.0,Cc1ncn(CC(=O)NCc2cncc(-c3ccco3)c2)c(=O)c1C,4 +neg,val,2051,NEG-C013700,Cc1ncn2ccc(C(=O)O)cc12,[M-H]-,445241,445243,175.0513,8,20.0,Cc1c2cc(C(=O)O)ccn2cn1,4 +neg,val,2052,NEG-C013704,Cc1ncnc(N2CCN(c3nc4ccccc4[nH]3)CC2)c1F,[M-H]-,130668,130670,311.1426,79,20.0,Cc1ncnc(N2CCN(c3nc4ccccc4[nH]3)CC2)c1F,7 +neg,val,2053,NEG-C013707,Cc1ncsc1-c1c[nH]cc1C(=O)O,[M-H]-,445522,445524,207.02337,15,30.0,Cc1c(-c2c[nH]cc2C(=O)O)scn1,4 +neg,val,2054,NEG-C013710,Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](N)C(C)(C)C)cc1,[M-H]-,360145,360147,443.21224,12,45.0,Cc1c(-c2ccc([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](N)C(C)(C)C)cc2)scn1,4 +neg,val,2055,NEG-C013728,Cc1nn(-c2cccc(Cl)c2)c(C(F)F)c1C(=O)O,[M-H]-,506514,506516,285.02479,10,20.0,Cc1nn(-c2cc(Cl)ccc2)c(C(F)F)c1C(=O)O,7 +neg,val,2056,NEG-C013733,Cc1nn(-c2ccccc2)c2[nH]c(=O)c(C#N)c(-c3cccs3)c12,[M-H]-,471831,471833,331.06591,5,20.0,Cc1nn(-c2ccccc2)c2[nH]c(=O)c(C#N)c(-c3cccs3)c12,5 +neg,val,2057,NEG-C013743,Cc1nn(-c2ccccn2)c(C)c1CCNC(=O)c1ccncc1,[M-H]-,214561,214563,320.15168,5,30.0,Cc1nn(-c2ccccn2)c(C)c1CCNC(=O)c1ccncc1,5 +neg,val,2058,NEG-C013752,Cc1nn(C(C)CC(=O)O)c(C)c1Br,[M-H]-,441543,441545,259.00876,6,15.0,Cc1nn(C(C)CC(=O)O)c(C)c1Br,4 +neg,val,2059,NEG-C013756,Cc1nn(C)c(=O)c(C(=O)Nc2cc(C3CCCOC3)nn2C)c1C,[M-H]-,191362,191364,344.17281,3,30.0,Cc1nn(C)c(=O)c(C(=O)Nc2cc(C3CCCOC3)nn2C)c1C,2 +neg,val,2060,NEG-C013763,Cc1nn(C)c(C)c1-c1cc(C(=O)N2CCOC(c3ccccc3)C2)[nH]n1,[M-H]-,290406,290408,364.1779,25,30.0,Cc1nn(C)c(C)c1-c1n[nH]c(C(=O)N2CCOC(c3ccccc3)C2)c1,7 +neg,val,2061,NEG-C013764,Cc1nn(C)c(C)c1-c1cc(C(=O)NCC(F)(F)F)[nH]n1,[M-H]-,26457,26459,300.10777,59,60.0,Cc1nn(C)c(C)c1-c1n[nH]c(C(=O)NCC(F)(F)F)c1,7 +neg,val,2062,NEG-C013767,Cc1nn(C)c(C)c1C(=O)N1CCOc2ccccc2C1C(=O)O,[M-H]-,176259,176261,328.13028,83,20.0,Cc1nn(C)c(C)c1C(=O)N1CCOc2ccccc2C1C(=O)O,4 +neg,val,2063,NEG-C013771,Cc1nn(C)c(C)c1C(=O)NCCn1cc(-c2ccoc2)cn1,[M-H]-,140016,140018,312.1466,9,20.0,Cc1nn(C)c(C)c1C(=O)NCCn1cc(-c2ccoc2)cn1,3 +neg,val,2064,NEG-C013776,Cc1nn(C)c(C)c1CC(=O)N[C@@H]1CC(=O)N(C2CC2)[C@H]1c1ccnn1C,[M-H]-,269475,269477,369.20445,64,20.0,Cc1nn(C)c(C)c1CC(=O)N[C@@H]1CC(=O)N(C2CC2)[C@H]1c1ccnn1C,7 +neg,val,2065,NEG-C013780,Cc1nn(C)c(C)c1CNC(=O)c1[nH]c2ccccc2c1NC(=O)c1ccc(Cl)cc1,[M-H]-,350482,350484,434.13893,4,30.0,Cc1nn(C)c(C)c1CNC(=O)c1c(NC(=O)c2ccc(Cl)cc2)c2ccccc2[nH]1,5 +neg,val,2066,NEG-C013785,Cc1nn(C)c(C)c1S(=O)(=O)NCC(C)(O)c1cccs1,[M-H]-,50349,50351,328.07951,76,20.0,Cc1nn(C)c(C)c1S(=O)(=O)NCC(C)(O)c1cccs1,7 +neg,val,2067,NEG-C013791,Cc1nn(C)c2[nH]c(=O)c(CCC(=O)NCC(=O)N3CCCCC3)c(C)c12,[M-H]-,536527,536529,372.20411,25,60.0,Cc1nn(C)c2c1c(C)c(CCC(=O)NCC(=O)N1CCCCC1)c(=O)[nH]2,7 +neg,val,2068,NEG-C013794,Cc1nn(C)c2nc(NNC(=O)Nc3cc(Cl)nc(Cl)c3)cc(C(C)C)c12,[M-H]-,173860,173862,406.09554,27,20.0,Cc1nn(C)c2c1c(C(C)C)cc(NNC(=O)Nc1cc(Cl)nc(Cl)c1)n2,7 +neg,val,2069,NEG-C013799,Cc1nn(C)c2sc(C(=O)N3CCC(CC(=O)O)C3)cc12,[M-H]-,69062,69064,306.09179,38,60.0,Cc1nn(C)c2c1cc(C(=O)N1CCC(CC(=O)O)C1)s2,7 +neg,val,2070,NEG-C013801,Cc1nn(C)cc1-c1ccn(CC(=O)O)n1,[M-H]-,2715,2717,219.08875,34,20.0,Cc1nn(C)cc1-c1nn(CC(=O)O)cc1,7 +neg,val,2071,NEG-C013810,Cc1nn(C)cc1S(=O)(=O)Nc1ccc(Cl)c(Cl)c1,[M-H]-,11165,11167,317.98763,3,20.0,Cc1nn(C)cc1S(=O)(=O)Nc1ccc(Cl)c(Cl)c1,14 +neg,val,2072,NEG-C013815,Cc1nn(CC(=O)NCCc2c[nH]c3ccc(Cl)cc23)c(=O)c2noc(C)c12,[M-H]-,533244,533246,398.10254,73,60.0,Cc1nn(CC(=O)NCCc2c[nH]c3c2cc(Cl)cc3)c(=O)c2noc(C)c12,4 +neg,val,2073,NEG-C013819,Cc1nn(CC(=O)O)cc1-c1ccccc1,[M-H]-,24071,24073,215.0826,22,20.0,Cc1nn(CC(=O)O)cc1-c1ccccc1,4 +neg,val,2074,NEG-C013820,Cc1nn(CC(=O)O)cc1Cl,[M-H]-,430031,430033,173.01233,10,20.0,Cc1nn(CC(=O)O)cc1Cl,5 +neg,val,2075,NEG-C013831,Cc1nn(CCNC(=O)c2ccccc2S(=O)(=O)C(F)F)c(C)c1-c1ccsc1,[M-H]-,248581,248583,438.07631,15,20.0,Cc1nn(CCNC(=O)c2ccccc2S(=O)(=O)C(F)F)c(C)c1-c1ccsc1,4 +neg,val,2076,NEG-C013845,Cc1nn(Cc2ccc(F)cc2)c2sc(C(=O)NCCc3ccc(=O)[nH]c3)cc12,[M-H]-,306775,306777,409.114,6,20.0,Cc1nn(Cc2ccc(F)cc2)c2c1cc(C(=O)NCCc1c[nH]c(=O)cc1)s2,4 +neg,val,2077,NEG-C013866,Cc1nnc(CN(C)C(C(=O)O)c2ccccc2)s1,[M-H]-,43456,43458,276.08122,11,20.0,Cc1nnc(CN(C)C(C(=O)O)c2ccccc2)s1,4 +neg,val,2078,NEG-C013874,Cc1nnc(N2CC(NC(=O)NCc3ccc(Cl)cc3)C2)s1,[M-H]-,65460,65462,336.06913,8,30.0,Cc1nnc(N2CC(NC(=O)NCc3ccc(Cl)cc3)C2)s1,2 +neg,val,2079,NEG-C013876,Cc1nnc(N2CC(NC(=O)c3c(F)cccc3F)C2)s1,[M-H]-,37991,37993,309.06271,9,15.0,Cc1nnc(N2CC(NC(=O)c3c(F)cccc3F)C2)s1,4 +neg,val,2080,NEG-C013894,Cc1nnc(NC(=O)Nc2ccc(Cl)c(Cl)c2)s1,[M-H]-,7611,7613,300.97231,11,20.0,Cc1nnc(NC(=O)Nc2ccc(Cl)c(Cl)c2)s1,7 +neg,val,2081,NEG-C013897,Cc1nnc(NC(=O)c2nn(-c3ccc(Cl)cc3)ccc2=O)s1,[M-H]-,453178,453180,346.0171,6,20.0,Cc1nnc(NC(=O)c2nn(-c3ccc(Cl)cc3)ccc2=O)s1,3 +neg,val,2082,NEG-C013898,Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1,[M-H]-,439670,439672,269.01724,19,20.0,Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1,12 +neg,val,2083,NEG-C013910,Cc1nnc2ccc(C(=O)Nc3cccc4ncccc34)nn12,[M-H]-,117755,117757,303.09998,12,60.0,Cc1nnc2ccc(C(=O)Nc3cccc4ncccc34)nn12,7 +neg,val,2084,NEG-C013920,Cc1nnc2n1CC(C(=O)O)C2,[M-H]-,434256,434258,166.0622,6,30.0,Cc1nnc2CC(C(=O)O)Cn12,4 +neg,val,2085,NEG-C013921,Cc1nnc2n1CC(C(=O)O)CC2,[M-H]-,435293,435295,180.07785,8,60.0,Cc1nnc2CCC(C(=O)O)Cn12,4 +neg,val,2086,NEG-C013922,Cc1nnc2n1CC(C(=O)O)N(C(=O)CC(C)Cc1ccc(Cl)cc1)C2,[M-H]-,474562,474564,375.12294,66,20.0,Cc1nnc2CN(C(=O)CC(C)Cc3ccc(Cl)cc3)C(C(=O)O)Cn12,4 +neg,val,2087,NEG-C013925,Cc1nnc2sc(-c3cccc(NC(=O)c4cccnc4)c3)nn12,[M-H]-,515562,515564,335.07205,33,20.0,Cc1nnc2sc(-c3cccc(NC(=O)c4cccnc4)c3)nn12,3 +neg,val,2088,NEG-C013932,Cc1nnn(C)c1C(=O)O,[M-H]-,427685,427687,140.04655,17,20.0,Cc1c(C(=O)O)n(C)nn1,7 +neg,val,2089,NEG-C013949,Cc1noc(-c2ccc(CSCCC(=O)O)cc2)c1NC(=O)OC(C)c1ccccc1Cl,[M-H]-,351898,351900,473.09435,9,15.0,Cc1noc(-c2ccc(CSCCC(=O)O)cc2)c1NC(=O)OC(C)c1ccccc1Cl,4 +neg,val,2090,NEG-C013957,Cc1noc(C(F)(F)F)c1C(=O)NCC(C)(C)N1CCOCC1,[M-H]-,511007,511009,334.1384,19,20.0,Cc1noc(C(F)(F)F)c1C(=O)NCC(C)(C)N1CCOCC1,4 +neg,val,2091,NEG-C013961,Cc1noc(C)c1-c1cc(Cl)c(Nc2ccccc2C(=O)NO)c(Cl)c1,[M-H]-,201202,201204,390.04177,9,20.0,Cc1noc(C)c1-c1cc(Cl)c(Nc2ccccc2C(=O)NO)c(Cl)c1,3 +neg,val,2092,NEG-C013964,Cc1noc(C)c1-c1ccc(-c2cc(C(N)=O)c(NC(N)=O)s2)c(O[C@H]2CCNC2)c1,[M-H]-,316208,316210,440.1398,3,15.0,Cc1noc(C)c1-c1cc(O[C@H]2CCNC2)c(-c2cc(C(N)=O)c(NC(N)=O)s2)cc1,3 +neg,val,2093,NEG-C013974,Cc1noc(C)c1-c1cnc2c(-c3ccc(C(=O)O)cc3)cn([C@@H](C)c3ccccn3)c2c1,[M-H]-,383696,383698,437.16192,14,20.0,Cc1noc(C)c1-c1cnc2c(-c3ccc(C(=O)O)cc3)cn([C@@H](C)c3ccccn3)c2c1,3 +neg,val,2094,NEG-C013977,Cc1noc(C)c1C(=O)NCC(c1ccoc1)N1CCSCC1,[M-H]-,145779,145781,334.12309,13,60.0,Cc1noc(C)c1C(=O)NCC(c1ccoc1)N1CCSCC1,4 +neg,val,2095,NEG-C013995,Cc1noc(C)c1CC(=O)NCCn1cc(-c2ccoc2)cn1,[M-H]-,135822,135824,313.13061,17,20.0,Cc1noc(C)c1CC(=O)NCCn1cc(-c2ccoc2)cn1,4 +neg,val,2096,NEG-C014005,Cc1noc(C)c1CC(C)C(=O)O,[M-H]-,442136,442138,182.08227,21,20.0,Cc1noc(C)c1CC(C)C(=O)O,3 +neg,val,2097,NEG-C014011,Cc1noc(C)c1CCC(=O)NCc1cccnc1-c1cccs1,[M-H]-,213459,213461,340.11252,13,20.0,Cc1noc(C)c1CCC(=O)NCc1cccnc1-c1cccs1,4 +neg,val,2098,NEG-C014016,Cc1noc(C)c1CNC(=O)Cc1cccc(Cl)c1,[M-H]-,509654,509656,277.07493,8,15.0,Cc1noc(C)c1CNC(=O)Cc1cc(Cl)ccc1,4 +neg,val,2099,NEG-C014036,Cc1noc(C2CN(CC(=O)Nc3ccc(Cl)c(Cl)c3)C2)n1,[M-H]-,60331,60333,339.0421,8,30.0,Cc1noc(C2CN(CC(=O)Nc3ccc(Cl)c(Cl)c3)C2)n1,7 +neg,val,2100,NEG-C014041,Cc1noc(CNC(=O)N2CCC[C@@H](C(=O)O)C2)n1,[M-H]-,17647,17649,267.10988,13,15.0,Cc1noc(CNC(=O)N2CCC[C@@H](C(=O)O)C2)n1,4 +neg,val,2101,NEG-C014073,Cc1nscc1C(=O)N(CCC(=O)O)CC1CCCO1,[M-H]-,49009,49011,297.09145,24,60.0,Cc1nscc1C(=O)N(CCC(=O)O)CC1CCCO1,4 +neg,val,2102,NEG-C014074,Cc1oc(-c2[nH]ncc2C(=O)N(C)C)cc1S(=O)(=O)N1CCN(c2ccccc2)CC1,[M-H]-,320762,320764,442.15545,4,20.0,Cc1oc(-c2[nH]ncc2C(=O)N(C)C)cc1S(=O)(=O)N1CCN(c2ccccc2)CC1,7 +neg,val,2103,NEG-C014078,Cc1oc(-c2[nH]ncc2C(=O)N2CCOCC2)cc1S(=O)(=O)Nc1cccc(F)c1,[M-H]-,248942,248944,433.09874,12,20.0,Cc1oc(-c2[nH]ncc2C(=O)N2CCOCC2)cc1S(=O)(=O)Nc1cccc(F)c1,15 +neg,val,2104,NEG-C014085,Cc1oc(=O)c(C)c(O)c1C,[M-H]-,501553,501555,153.05572,22,60.0,Cc1c(C)c(O)c(C)c(=O)o1,7 +neg,val,2105,NEG-C014086,Cc1oc(=O)ccc1CCCC(=O)O,[M-H]-,3024,3026,195.06628,15,20.0,Cc1c(CCCC(=O)O)ccc(=O)o1,4 +neg,val,2106,NEG-C014089,Cc1oc(=O)oc1COC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1(C)C,[M-H]-,316038,316040,460.1184,7,30.0,Cc1c(COC(=O)[C@@H]2N3C(=O)[C@@H](NC(=O)[C@H](N)c4ccccc4)[C@H]3SC2(C)C)oc(=O)o1,4 +neg,val,2107,NEG-C014090,Cc1oc(C(=O)N2CCCCC2CC(=O)O)cc1S(C)(=O)=O,[M-H]-,74928,74930,328.08603,8,60.0,Cc1c(S(C)(=O)=O)cc(C(=O)N2CCCCC2CC(=O)O)o1,7 +neg,val,2108,NEG-C014097,Cc1oc(C)c(C(=O)Nc2cnn(CC(=O)O)c2)c1C,[M-H]-,43609,43611,276.09898,101,20.0,Cc1c(C)c(C(=O)Nc2cn(CC(=O)O)nc2)c(C)o1,7 +neg,val,2109,NEG-C014099,Cc1oc(C)c(S(N)(=O)=O)c1C(=O)NCC(C(=O)N1CCOCC1)c1ccccc1,[M-H]-,295246,295248,434.13913,16,20.0,Cc1c(C(=O)NCC(C(=O)N2CCOCC2)c2ccccc2)c(S(N)(=O)=O)c(C)o1,7 +neg,val,2110,NEG-C014104,Cc1oc2cc3oc(=O)c(CCC(=O)N[C@H](Cc4c[nH]c5ccccc45)C(=O)O)c(C)c3cc2c1C,[M-H]-,398060,398062,485.17181,115,20.0,Cc1c(C)c2cc3c(cc2o1)oc(=O)c(CCC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O)c3C,4 +neg,val,2111,NEG-C014111,Cc1occc1C(=O)NC1(C(=O)O)CCC1,[M-H]-,15075,15077,222.07718,45,20.0,Cc1c(C(=O)NC2(C(=O)O)CCC2)cco1,7 +neg,val,2112,NEG-C014133,Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1,[M-H]-,547190,547192,438.1493,88,20.0,Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1,7 +neg,val,2113,NEG-C014135,Cc1onc(-c2ccccc2)c1C(=O)Nc1nc2c(s1)CCCC2,[M-H]-,207165,207167,338.09687,5,20.0,Cc1onc(-c2ccccc2)c1C(=O)Nc1nc2c(s1)CCCC2,4 +neg,val,2114,NEG-C014137,Cc1onc(-c2ccccc2)c1C(=O)O,[M-H]-,21043,21045,202.05097,24,15.0,Cc1c(C(=O)O)c(-c2ccccc2)no1,4 +neg,val,2115,NEG-C014139,Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1ccc2c(c1)OCC(C)(C)C(=O)N2C,[M-H]-,350440,350442,438.12261,4,60.0,Cc1c(C(=O)Nc2cc3c(cc2)N(C)C(=O)C(C)(C)CO3)c(-c2ccccc2Cl)no1,4 +neg,val,2116,NEG-C014141,Cc1onc(C(=O)N2CCN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)CC2)c1[N+](=O)[O-],[M-H]-,489291,489293,473.07888,7,30.0,Cc1c([N+](=O)[O-])c(C(=O)N2CCN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)CC2)no1,3 +neg,val,2117,NEG-C014143,Cc1onc(C2CCCCC2)c1C(=O)O,[M-H]-,16893,16895,208.09792,14,60.0,Cc1c(C(=O)O)c(C2CCCCC2)no1,4 +neg,val,2118,NEG-C014156,Cc1sc(-c2cc(C(F)(F)F)[nH]n2)cc1S(=O)(=O)N1CC=C(c2ccccc2)CC1,[M-H]-,277384,277386,452.07198,120,45.0,Cc1sc(-c2cc(C(F)(F)F)[nH]n2)cc1S(=O)(=O)N1CC=C(c2ccccc2)CC1,4 +neg,val,2119,NEG-C014159,Cc1sc(-c2cc(C(F)(F)F)on2)cc1S(=O)(=O)NCCC1=CCCCC1,[M-H]-,174429,174431,419.07164,38,20.0,Cc1sc(-c2cc(C(F)(F)F)on2)cc1S(=O)(=O)NCCC1=CCCCC1,7 +neg,val,2120,NEG-C014165,Cc1sc(-n2cnnn2)c(C(=O)NCc2ccccn2)c1C,[M-H]-,62161,62163,313.0877,9,20.0,Cc1sc(-n2cnnn2)c(C(=O)NCc2ccccn2)c1C,3 +neg,val,2121,NEG-C014190,Cc1sc2[nH]c(=S)n(Cc3ccccc3)c(=O)c2c1C,[M-H]-,88145,88147,301.04748,64,20.0,Cc1sc2[nH]c(=S)n(Cc3ccccc3)c(=O)c2c1C,5 +neg,val,2122,NEG-C014192,Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCCCCCNC(=O)COc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)c1nnc(C)n1-2,[M-H]-,420574,420576,839.27477,6,20.0,Cc1c(C)c2c(s1)-n1c(C)nnc1[C@H](CC(=O)NCCCCCCCCNC(=O)COc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)N=C2c1ccc(Cl)cc1,7 +neg,val,2123,NEG-C014200,Cc1sc2nc(CN3CCN4C(=O)NC(=O)C4C3)[nH]c(=O)c2c1C,[M-H]-,97460,97462,346.09793,29,60.0,Cc1c(C)c2c(nc(CN3CCN4C(=O)NC(=O)C4C3)[nH]c2=O)s1,7 +neg,val,2124,NEG-C014212,Cc1sccc1CC(=O)NS(=O)(=O)c1cc(Br)cc(C#N)c1,[M-H]-,55928,55930,396.93217,70,20.0,Cc1c(CC(=O)NS(=O)(=O)c2cc(Br)cc(C#N)c2)ccs1,7 +neg,val,2125,NEG-C014213,Clc1c[nH]c2cc(Br)ccc12,[M-H]-,436736,436738,227.92211,4,20.0,Clc1c[nH]c2cc(Br)ccc12,7 +neg,val,2126,NEG-C014219,Clc1ccc(C2C=C(c3cccs3)Nc3nnnn32)cc1,[M-H]-,55306,55308,314.02727,4,20.0,Clc1ccc(C2C=C(c3cccs3)Nc3nnnn32)cc1,4 +neg,val,2127,NEG-C014228,Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1,[M-H]-,274418,274420,345.09125,33,20.0,Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1,4 +neg,val,2128,NEG-C014231,Clc1ccc(SCCNc2ccc3nnnn3n2)cc1,[M-H]-,505248,505250,305.03817,3,60.0,Clc1ccc(SCCNc2ccc3nnnn3n2)cc1,7 +neg,val,2129,NEG-C014242,Clc1cccc(Cl)c1COc1cccc(CNc2ncn[nH]2)c1,[M-H]-,119837,119839,347.04719,3,60.0,Clc1cccc(Cl)c1COc1cccc(CNc2ncn[nH]2)c1,7 +neg,val,2130,NEG-C014243,Clc1cccc(Nc2nc3nonc3nc2N2CCCCC2)c1,[M-H]-,89593,89595,329.09231,76,20.0,Clc1cccc(Nc2nc3nonc3nc2N2CCCCC2)c1,7 +neg,val,2131,NEG-C014250,Cn1/c(=N/NC(=O)Nc2ccc(Cl)cc2)sc2ccccc21,[M-H]-,85335,85337,331.04258,16,20.0,Cn1/c(=N/NC(=O)Nc2ccc(Cl)cc2)sc2ccccc21,4 +neg,val,2132,NEG-C014264,Cn1c(=O)[nH]c2cc(C(=O)O)ccc21,[M-H]-,445657,445659,191.04622,20,20.0,Cn1c(=O)[nH]c2c1ccc(C(=O)O)c2,4 +neg,val,2133,NEG-C014270,Cn1c(=O)[nH]c2ccc(C(=O)O)cc21,[M-H]-,445682,445684,191.04622,6,30.0,Cn1c(=O)[nH]c2c1cc(C(=O)O)cc2,4 +neg,val,2134,NEG-C014276,Cn1c(=O)c(C#N)cn(Cc2ccc(Cl)c(Cl)c2)c1=O,[M-H]-,54552,54554,307.99991,3,20.0,Cn1c(=O)c(C#N)cn(Cc2ccc(Cl)c(Cl)c2)c1=O,0 +neg,val,2135,NEG-C014288,Cn1c(=O)c2[nH]cnc2n(C)c1=O,[M-H]-,433957,433959,179.05745,38,20.0,Cn1c(=O)c2c(nc[nH]2)n(C)c1=O,25 +neg,val,2136,NEG-C014292,Cn1c(=O)c2c(nc(NCc3cccnc3)n2Cc2cccc(Br)c2)n(C)c1=O,[M-H]-,279050,279052,453.06801,98,20.0,Cn1c(=O)c2c(nc(NCc3cnccc3)n2Cc2cc(Br)ccc2)n(C)c1=O,4 +neg,val,2137,NEG-C014301,Cn1c(=O)c2c(ncn2CCC(=O)Nc2ccncc2F)n(C)c1=O,[M-H]-,512944,512946,345.11169,27,20.0,Cn1c(=O)c2c(ncn2CCC(=O)Nc2c(F)cncc2)n(C)c1=O,4 +neg,val,2138,NEG-C014320,Cn1c(=O)n(C)c2cc(S(=O)(=O)NC(Cc3c[nH]c4ccccc34)C(=O)O)ccc21,[M-H]-,283500,283502,427.10816,20,30.0,Cn1c(=O)n(C)c2c1ccc(S(=O)(=O)NC(Cc1c[nH]c3ccccc13)C(=O)O)c2,4 +neg,val,2139,NEG-C014342,Cn1c(C(=O)O)cc2c(=O)n3ccccc3nc21,[M-H]-,35363,35365,242.05712,11,20.0,Cn1c(C(=O)O)cc2c1nc1ccccn1c2=O,2 +neg,val,2140,NEG-C014354,Cn1c(CCNC(=O)c2cc(-c3ccccn3)n[nH]2)nc2ccccc21,[M-H]-,247493,247495,345.14693,8,60.0,Cn1c(CCNC(=O)c2cc(-c3ccccn3)n[nH]2)nc2ccccc21,7 +neg,val,2141,NEG-C014355,Cn1c(CCNC(=O)c2ccc(C(F)(F)F)cc2)nc2cccnc21,[M-H]-,161785,161787,347.11252,8,20.0,Cn1c(CCNC(=O)c2ccc(C(F)(F)F)cc2)nc2cccnc21,7 +neg,val,2142,NEG-C014356,Cn1c(CCNC(=O)c2cccc(C#N)c2)nnc1-c1ccccc1,[M-H]-,243866,243868,330.13603,7,60.0,Cn1c(CCNC(=O)c2cccc(C#N)c2)nnc1-c1ccccc1,7 +neg,val,2143,NEG-C014368,Cn1c(CSc2nc3ncnc(N)c3[nH]2)nc2ccccc21,[M-H]-,59845,59847,310.08804,11,20.0,Cn1c(CSc2nc3ncnc(N)c3[nH]2)nc2ccccc21,8 +neg,val,2144,NEG-C014380,Cn1c(NC(=O)c2ccc(Br)o2)cc(=O)n(C)c1=O,[M-H]-,10062,10064,325.97819,67,20.0,Cn1c(NC(=O)c2ccc(Br)o2)cc(=O)n(C)c1=O,7 +neg,val,2145,NEG-C014386,Cn1c(Nc2ccc(C(F)(F)F)cc2)nc2cc(Oc3ccnc(-c4ncc(C(F)(F)F)[nH]4)c3)ccc21,[M-H]-,361560,361562,517.1217,28,45.0,Cn1c(Nc2ccc(C(F)(F)F)cc2)nc2c1ccc(Oc1cc(-c3ncc(C(F)(F)F)[nH]3)ncc1)c2,7 +neg,val,2146,NEG-C014390,Cn1c(SCC(=O)Nc2ncn[nH]2)nc2ccsc2c1=O,[M-H]-,10895,10897,321.02339,58,20.0,Cn1c(SCC(=O)Nc2ncn[nH]2)nc2ccsc2c1=O,4 +neg,val,2147,NEG-C014419,Cn1cc(-c2cnc3ccc4ccc(CS(=O)(=O)NCc5ccccn5)cc4c(=O)c3c2)cn1,[M-H]-,374203,374205,470.12923,22,20.0,Cn1cc(-c2cnc3ccc4c(cc(CS(=O)(=O)NCc5ccccn5)cc4)c(=O)c3c2)cn1,4 +neg,val,2148,NEG-C014427,Cn1cc(-c2ncccc2CNC(=O)c2cncc(F)c2)cn1,[M-H]-,120775,120777,310.11096,8,20.0,Cn1cc(-c2ncccc2CNC(=O)c2cncc(F)c2)cn1,7 +neg,val,2149,NEG-C014430,Cn1cc(-c2nsc(NC(=O)c3ccn(CC(F)F)n3)n2)cn1,[M-H]-,22454,22456,338.06411,31,60.0,Cn1cc(-c2nsc(NC(=O)c3nn(CC(F)F)cc3)n2)cn1,4 +neg,val,2150,NEG-C014437,Cn1cc(Br)cc(NC(=O)NC2(C(N)=O)CC2)c1=O,[M-H]-,13922,13924,327.00983,19,15.0,Cn1cc(Br)cc(NC(=O)NC2(C(N)=O)CC2)c1=O,4 +neg,val,2151,NEG-C014468,Cn1cc(C(F)(F)F)nc1-c1cc(C(=O)NC2CC2)c(Cl)cc1F,[M-H]-,455994,455996,360.05323,4,20.0,Cn1cc(C(F)(F)F)nc1-c1cc(C(=O)NC2CC2)c(Cl)cc1F,2 +neg,val,2152,NEG-C014474,Cn1cc(C2C(C(=O)O)CC(=O)N2C(C)(C)C)cn1,[M-H]-,50262,50264,264.13537,7,60.0,Cn1cc(C2C(C(=O)O)CC(=O)N2C(C)(C)C)cn1,7 +neg,val,2153,NEG-C014489,Cn1cc(CNCC2CCN(c3ncc(C(=O)NO)cn3)CC2)c2ccccc21,[M-H]-,322287,322289,393.20445,15,60.0,Cn1cc(CNCC2CCN(c3ncc(C(=O)NO)cn3)CC2)c2ccccc21,4 +neg,val,2154,NEG-C014491,Cn1cc(Cl)cc1C(=O)N1CCCC(C(C)(C)C(=O)O)C1,[M-H]-,107692,107694,311.11679,18,20.0,Cn1cc(Cl)cc1C(=O)N1CCCC(C(C)(C)C(=O)O)C1,4 +neg,val,2155,NEG-C014493,Cn1cc(Cl)cc1C(=O)Nc1ccc(CCO)cc1,[M-H]-,509662,509664,277.07493,5,20.0,Cn1cc(Cl)cc1C(=O)Nc1ccc(CCO)cc1,7 +neg,val,2156,NEG-C014496,Cn1cc(N2CCC(NS(=O)(=O)C3CC3)CC2)c(=O)n(C)c1=O,[M-H]-,78404,78406,341.1289,22,45.0,Cn1cc(N2CCC(NS(=O)(=O)C3CC3)CC2)c(=O)n(C)c1=O,5 +neg,val,2157,NEG-C014528,Cn1cc(S(=O)(=O)Nc2cn(C)nc2C(F)(F)F)cn1,[M-H]-,439402,439404,308.04345,104,20.0,Cn1cc(S(=O)(=O)Nc2cn(C)nc2C(F)(F)F)cn1,7 +neg,val,2158,NEG-C014529,Cn1cc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(F)c(Cl)c2)cn1,[M-H]-,199744,199746,431.04987,31,20.0,Cn1cc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(F)c(Cl)c2)cn1,7 +neg,val,2159,NEG-C014533,Cn1cc([C@H]2[C@H](CNC(=O)c3cccc(C(=O)O)c3)CC(=O)N2C(C)(C)C)cn1,[M-H]-,322099,322101,397.18813,9,20.0,Cn1cc([C@H]2[C@H](CNC(=O)c3cccc(C(=O)O)c3)CC(=O)N2C(C)(C)C)cn1,7 +neg,val,2160,NEG-C014543,Cn1ccc(C(=O)N2CCCCC2C(=O)O)cc1=O,[M-H]-,45649,45651,263.10373,94,20.0,Cn1ccc(C(=O)N2CCCCC2C(=O)O)cc1=O,7 +neg,val,2161,NEG-C014544,Cn1ccc(C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)n1,[M-H]-,202288,202290,316.12038,6,20.0,Cn1ccc(C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)n1,3 +neg,val,2162,NEG-C014558,Cn1ccc2cccc(S(=O)(=O)Nc3cnc(C4CC4)nc3)c21,[M-H]-,127948,127950,327.09212,51,20.0,Cn1ccc2c1c(S(=O)(=O)Nc1cnc(C3CC3)nc1)ccc2,7 +neg,val,2163,NEG-C014560,Cn1cccc1-c1noc(CNC(=O)CNC(=O)c2ccccc2)n1,[M-H]-,169062,169064,338.12586,28,20.0,Cn1cccc1-c1noc(CNC(=O)CNC(=O)c2ccccc2)n1,7 +neg,val,2164,NEG-C014564,Cn1cccc1C(O)CCNC(=O)Nc1ccccc1Cl,[M-H]-,98275,98277,306.10148,8,20.0,Cn1cccc1C(O)CCNC(=O)Nc1ccccc1Cl,4 +neg,val,2165,NEG-C014566,Cn1cccc1C(O)CCNC(=O)c1cccc(C(F)(F)F)c1,[M-H]-,130237,130239,325.11694,7,20.0,Cn1cccc1C(O)CCNC(=O)c1cccc(C(F)(F)F)c1,4 +neg,val,2166,NEG-C014577,Cn1ccnc1C(NC(=O)C1CC1c1ccc(C#N)cc1)c1ccccc1F,[M-H]-,330300,330302,373.14701,22,60.0,Cn1ccnc1C(NC(=O)C1CC1c1ccc(C#N)cc1)c1ccccc1F,4 +neg,val,2167,NEG-C014581,Cn1ccnc1C1(CNC(=O)c2ccc(-n3cc[nH]c3=O)cc2)NC(=O)NC1=O,[M-H]-,208137,208139,394.12693,14,20.0,Cn1ccnc1C1(CNC(=O)c2ccc(-n3cc[nH]c3=O)cc2)NC(=O)NC1=O,7 +neg,val,2168,NEG-C014583,Cn1ccnc1S(=O)(=O)C1CCN(C(=O)c2ccsc2)CC1,[M-H]-,510259,510261,338.06386,16,20.0,Cn1ccnc1S(=O)(=O)C1CCN(C(=O)c2ccsc2)CC1,3 +neg,val,2169,NEG-C014585,Cn1cnc(-c2cccc(NC(=O)c3ccc(F)cc3)c2)n1,[M-H]-,119221,119223,295.10006,12,20.0,Cn1cnc(-c2cc(NC(=O)c3ccc(F)cc3)ccc2)n1,4 +neg,val,2170,NEG-C014593,Cn1cnc([N+](=O)[O-])c1Sc1ncnc2nc[nH]c12,[M-H]-,444791,444793,276.03092,29,30.0,Cn1cnc([N+](=O)[O-])c1Sc1c2[nH]cnc2ncn1,12 +neg,val,2171,NEG-C014594,Cn1cnc2c(C(=O)N3CC(Oc4ccccc4)C3)[nH]nc2c1=O,[M-H]-,124771,124773,324.11021,7,60.0,Cn1cnc2c(C(=O)N3CC(Oc4ccccc4)C3)[nH]nc2c1=O,4 +neg,val,2172,NEG-C014596,Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)O)cc21,[M-H]-,80823,80825,395.95562,5,20.0,Cn1cnc2c1cc(C(=O)O)c(Nc1c(Cl)cc(Br)cc1)c2F,12 +neg,val,2173,NEG-C014598,Cn1cnc2c(F)c(Nc3ccc(Br)cc3F)c(C(=O)O)cc21,[M-H]-,80847,80849,379.98517,13,60.0,Cn1cnc2c(F)c(Nc3ccc(Br)cc3F)c(C(=O)O)cc21,7 +neg,val,2174,NEG-C014606,Cn1cncc1C(O)C(=O)O,[M-H]-,430734,430736,155.04622,5,20.0,Cn1cncc1C(O)C(=O)O,4 +neg,val,2175,NEG-C014607,Cn1cncc1CC(=O)O,[M-H]-,430580,430582,139.0513,3,20.0,Cn1cncc1CC(=O)O,2 +neg,val,2176,NEG-C014615,Cn1cnnc1-c1cccc(NC(=O)CC(C)(C)CC(=O)O)c1,[M-H]-,143697,143699,315.14626,7,60.0,Cn1cnnc1-c1cccc(NC(=O)CC(C)(C)CC(=O)O)c1,7 +neg,val,2177,NEG-C014619,Cn1nc(-c2ccc(C(F)(F)F)cc2)nc2c(=O)n(C)c(=O)nc1-2,[M-H]-,55409,55411,336.07138,12,60.0,Cn1nc(-c2ccc(C(F)(F)F)cc2)nc2-c1nc(=O)n(C)c2=O,4 +neg,val,2178,NEG-C014623,Cn1nc(-c2ccc(F)cc2)cc1C(=O)NCCc1ccoc1,[M-H]-,164118,164120,312.11538,16,30.0,Cn1nc(-c2ccc(F)cc2)cc1C(=O)NCCc1ccoc1,7 +neg,val,2179,NEG-C014634,Cn1nc(-c2ccccc2Cl)nc1NC(=O)C1CCOCC1,[M-H]-,95335,95337,319.09673,23,60.0,Cn1nc(-c2ccccc2Cl)nc1NC(=O)C1CCOCC1,7 +neg,val,2180,NEG-C014635,Cn1nc(-c2ccccc2NC(=O)c2ccc(-n3cccc3)cc2)ccc1=O,[M-H]-,329476,329478,369.1357,18,60.0,Cn1nc(-c2ccccc2NC(=O)c2ccc(-n3cccc3)cc2)ccc1=O,4 +neg,val,2181,NEG-C014638,Cn1nc(-c2ccccn2)cc1CNC(=O)Nc1ccccc1Cl,[M-H]-,163536,163538,340.09706,3,60.0,Cn1nc(-c2ccccn2)cc1CNC(=O)Nc1ccccc1Cl,7 +neg,val,2182,NEG-C014640,Cn1nc(-c2cccnc2)cc1CNC(=O)CN1C(=O)CCC1=O,[M-H]-,131977,131979,326.12586,20,20.0,Cn1nc(-c2cccnc2)cc1CNC(=O)CN1C(=O)CCC1=O,6 +neg,val,2183,NEG-C014643,Cn1nc(-c2ccco2)cc1NC(=O)N1CCOC2(CCCOC2)C1,[M-H]-,525950,525952,345.15683,6,20.0,Cn1nc(-c2ccco2)cc1NC(=O)N1CCOC2(CCCOC2)C1,7 +neg,val,2184,NEG-C014645,Cn1nc(-c2cccs2)cc1C(=O)NCc1ccc(F)cc1F,[M-H]-,118868,118870,332.06746,29,30.0,Cn1nc(-c2cccs2)cc1C(=O)NCc1ccc(F)cc1F,7 +neg,val,2185,NEG-C014649,Cn1nc(-c2ccncc2)cc1C(=O)O,[M-H]-,9299,9301,202.0622,11,20.0,Cn1nc(-c2ccncc2)cc1C(=O)O,4 +neg,val,2186,NEG-C014652,Cn1nc(-c2cnccn2)cc1CNC(=O)NCc1cccs1,[M-H]-,94536,94538,327.10335,22,20.0,Cn1nc(-c2cnccn2)cc1CNC(=O)NCc1cccs1,4 +neg,val,2187,NEG-C014661,Cn1nc(C(=O)O)ccc1=O,[M-H]-,429839,429841,153.03057,6,20.0,Cn1nc(C(=O)O)ccc1=O,3 +neg,val,2188,NEG-C014670,Cn1nc(C(F)(F)F)cc1-c1ccc(OCc2ccc(Cl)cc2)c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1O,[M-H]-,495503,495505,593.06838,128,20.0,Cn1nc(C(F)(F)F)cc1-c1c(O)c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(OCc2ccc(Cl)cc2)cc1,7 +neg,val,2189,NEG-C014678,Cn1nc(C2CC2)c2c(C(=O)O)cc(C3CC3)nc21,[M-H]-,64027,64029,256.10915,14,20.0,Cn1nc(C2CC2)c2c1nc(C1CC1)cc2C(=O)O,7 +neg,val,2190,NEG-C014687,Cn1nc(CC(=O)Nc2ccc(Oc3ccncc3)c(Cl)c2)c2ccccc2c1=O,[M-H]-,328507,328509,419.09164,18,60.0,Cn1nc(CC(=O)Nc2cc(Cl)c(Oc3ccncc3)cc2)c2ccccc2c1=O,4 +neg,val,2191,NEG-C014689,Cn1nc(CNC(=O)Nc2ccccc2Cl)c2ccccc2c1=O,[M-H]-,161435,161437,341.08108,25,20.0,Cn1nc(CNC(=O)Nc2ccccc2Cl)c2ccccc2c1=O,7 +neg,val,2192,NEG-C014697,Cn1nc2c(c1NC(=O)CSc1ccc(F)cc1)CCC2,[M-H]-,93015,93017,304.09253,30,60.0,Cn1nc2c(c1NC(=O)CSc1ccc(F)cc1)CCC2,7 +neg,val,2193,NEG-C014705,Cn1ncc(C(=O)Nc2ccc3oc(C(=O)O)cc3c2)c1C(F)F,[M-H]-,82504,82506,334.06449,64,30.0,Cn1ncc(C(=O)Nc2cc3c(cc2)oc(C(=O)O)c3)c1C(F)F,4 +neg,val,2194,NEG-C014707,Cn1ncc(C(=O)O)c1C(F)(F)F,[M-H]-,429622,429624,193.02304,11,15.0,Cn1ncc(C(=O)O)c1C(F)(F)F,4 +neg,val,2195,NEG-C014708,Cn1ncc(C(=O)O)c1C(F)F,[M-H]-,429772,429774,175.03246,27,15.0,Cn1ncc(C(=O)O)c1C(F)F,7 +neg,val,2196,NEG-C014713,Cn1ncc(CNC(=O)C2(C(=O)O)CC3(CCC3)C2)n1,[M-H]-,49383,49385,277.13061,37,20.0,Cn1ncc(CNC(=O)C2(C(=O)O)CC3(CCC3)C2)n1,4 +neg,val,2197,NEG-C014714,Cn1ncc(Cl)c1-c1cc(C(=O)N[C@H](CN)Cc2ccc(F)c(F)c2)oc1Cl,[M-H]-,202834,202836,427.05456,5,30.0,Cn1ncc(Cl)c1-c1c(Cl)oc(C(=O)N[C@H](CN)Cc2cc(F)c(F)cc2)c1,4 +neg,val,2198,NEG-C014715,Cn1ncc(Cl)c1-c1cc(C(=O)N[C@H](CN)Cc2ccc(F)c(F)c2)sc1Cl,[M-H]-,472068,472070,443.03172,4,60.0,Cn1ncc(Cl)c1-c1c(Cl)sc(C(=O)N[C@H](CN)Cc2cc(F)c(F)cc2)c1,4 +neg,val,2199,NEG-C014718,Cn1ncc(Cl)c1C(=O)NC1CCC(C(=O)O)CC1,[M-H]-,28905,28907,284.08074,22,30.0,Cn1ncc(Cl)c1C(=O)NC1CCC(C(=O)O)CC1,4 +neg,val,2200,NEG-C014721,Cn1ncc(I)c1C(=O)NCc1cc(C(C)(C)C)n[nH]1,[M-H]-,48703,48705,386.04833,14,30.0,Cn1ncc(I)c1C(=O)NCc1cc(C(C)(C)C)n[nH]1,7 +neg,val,2201,NEG-C014732,Cn1ncc2c(=O)n(CC(=O)Nc3cccc(F)c3)nnc21,[M-H]-,506744,506746,301.08548,57,20.0,Cn1ncc2c1nnn(CC(=O)Nc1cc(F)ccc1)c2=O,4 +neg,val,2202,NEG-C014745,Cn1ncc2c1CCN(C(=O)c1ccc(Cn3cc(Cl)cn3)cc1)C2C(N)=O,[M-H]-,248450,248452,397.11853,10,20.0,Cn1ncc2c1CCN(C(=O)c1ccc(Cn3cc(Cl)cn3)cc1)C2C(N)=O,4 +neg,val,2203,NEG-C014748,Cn1ncc2ccc(F)c(C(=O)O)c21,[M-H]-,502584,502586,193.04188,41,20.0,Cn1ncc2c1c(C(=O)O)c(F)cc2,4 +neg,val,2204,NEG-C014752,Cn1nccc1-c1ccc(CNC(=O)CSc2ccc(F)cc2)o1,[M-H]-,522656,522658,344.08745,38,20.0,Cn1nccc1-c1ccc(CNC(=O)CSc2ccc(F)cc2)o1,7 +neg,val,2205,NEG-C014754,Cn1nccc1-c1ccc(CNC(=O)NC2CCOCC2)cn1,[M-H]-,146572,146574,314.16225,4,20.0,Cn1nccc1-c1ccc(CNC(=O)NC2CCOCC2)cn1,2 +neg,val,2206,NEG-C014756,Cn1nccc1-c1ccc(CNC(=O)c2ccc3ncsc3c2)o1,[M-H]-,160067,160069,337.07647,16,45.0,Cn1nccc1-c1ccc(CNC(=O)c2ccc3ncsc3c2)o1,7 +neg,val,2207,NEG-C014763,Cn1nccc1-c1cncc(CNC(=O)Cc2ccc(F)cc2)c1,[M-H]-,206537,206539,323.13136,6,30.0,Cn1nccc1-c1cncc(CNC(=O)Cc2ccc(F)cc2)c1,7 +neg,val,2208,NEG-C014771,Cn1nccc1C(=O)NCCc1nc(-c2cccc(Cl)c2)no1,[M-H]-,87108,87110,330.07633,14,20.0,Cn1nccc1C(=O)NCCc1nc(-c2cc(Cl)ccc2)no1,4 +neg,val,2209,NEG-C014775,Cn1nccc1C(=O)Nc1nc(-c2cc3ccccc3o2)cs1,[M-H]-,117631,117633,323.06082,8,60.0,Cn1nccc1C(=O)Nc1nc(-c2cc3ccccc3o2)cs1,3 +neg,val,2210,NEG-C014786,Cn1nccc1NC(=O)NC(C)(CO)C1CCCCC1,[M-H]-,79249,79251,279.18265,17,60.0,Cn1nccc1NC(=O)NC(C)(CO)C1CCCCC1,4 +neg,val,2211,NEG-C014788,Cn1nccc1S(=O)(=O)N[C@@H]1Cc2ccccc2[C@H]1N,[M-H]-,45956,45958,291.09212,28,20.0,Cn1nccc1S(=O)(=O)N[C@@H]1Cc2ccccc2[C@H]1N,7 +neg,val,2212,NEG-C014791,Cn1nccc1[C@H]1CCCC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl,[M-H]-,538638,538640,464.09649,6,20.0,Cn1nccc1[C@H]1CCCC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2ncncc2)cc1Cl,7 +neg,val,2213,NEG-C014793,Cn1ncnc1C(=O)N[C@@H]1CC(Cn2ccnc2-c2ccccc2)C[C@H]1O,[M-H]-,534951,534953,365.17315,8,60.0,Cn1ncnc1C(=O)N[C@@H]1CC(Cn2ccnc2-c2ccccc2)C[C@H]1O,3 +neg,val,2214,NEG-C014798,Cn1nnc(-c2ccc(OCC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)cc2)n1,[M-H]-,486294,486296,419.14733,23,20.0,Cn1nnc(-c2ccc(OCC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)cc2)n1,4 +neg,val,2215,NEG-C014799,Cn1nnc(C(=O)O)c1C(F)(F)F,[M-H]-,500639,500641,194.01829,6,60.0,Cn1nnc(C(=O)O)c1C(F)(F)F,4 +neg,val,2216,NEG-C014813,Cn1nnc2ccc(-c3noc(CNC(=O)c4cccs4)n3)cc21,[M-H]-,84440,84442,339.06697,27,20.0,Cn1nnc2ccc(-c3noc(CNC(=O)c4cccs4)n3)cc21,7 +neg,val,2217,NEG-C014815,Cn1nnc2cccc(C(=O)O)c21,[M-H]-,437979,437981,176.04655,25,20.0,Cn1nnc2cccc(C(=O)O)c21,7 +neg,val,2218,NEG-C014817,Cn1nncc1C(=O)NC1CCc2nnc(-c3ccc(F)cc3)n2C1,[M-H]-,126796,126798,340.13276,12,60.0,Cn1nncc1C(=O)NC1CCc2nnc(-c3ccc(F)cc3)n2C1,7 +neg,val,2219,NEG-C014830,Cn1nnnc1-c1cccc(S(=O)(=O)NC(=O)Cc2ccc(C(F)(F)F)cc2)c1,[M-H]-,159368,159370,424.06967,8,20.0,Cn1nnnc1-c1cc(S(=O)(=O)NC(=O)Cc2ccc(C(F)(F)F)cc2)ccc1,7 +neg,val,2220,NEG-C014833,Cn1nnnc1SCC(=O)Nc1ccc(Br)cn1,[M-H]-,445963,445965,326.96692,5,30.0,Cn1nnnc1SCC(=O)Nc1ccc(Br)cn1,4 +neg,val,2221,NEG-C014840,FC(F)(F)C1(C(F)(F)F)N=C(c2ccccc2)NC(c2ccccc2)=N1,[M-H]-,156129,156131,370.07844,7,20.0,FC(F)(F)C1(C(F)(F)F)N=C(c2ccccc2)NC(c2ccccc2)=N1,6 +neg,val,2222,NEG-C014847,FC(F)(F)c1cc(NCC2Cc3ccccc32)n2ncnc2n1,[M-H]-,83609,83611,318.0972,21,20.0,FC(F)(F)c1nc2ncnn2c(NCC2Cc3ccccc32)c1,7 +neg,val,2223,NEG-C014857,FC(F)(F)c1ccccc1-c1nc(NCc2cccs2)c2ccccc2n1,[M-H]-,274020,274022,384.07878,21,60.0,FC(F)(F)c1ccccc1-c1nc2ccccc2c(NCc2cccs2)n1,7 +neg,val,2224,NEG-C014863,FC(F)(F)c1nc(NC2CCN(CC3CCCO3)CC2)c2ccccc2n1,[M-H]-,261434,261436,379.17512,26,60.0,FC(F)(F)c1nc2ccccc2c(NC2CCN(CC3CCCO3)CC2)n1,4 +neg,val,2225,NEG-C014869,FC(F)(F)c1nnc2sc(-c3c[nH]c4ccccc34)nn12,[M-H]-,34344,34346,308.02233,15,20.0,FC(F)(F)c1nnc2sc(-c3c[nH]c4ccccc34)nn12,7 +neg,val,2226,NEG-C014870,FC(F)(F)c1nnc2sc(-c3cc4ccccc4[nH]3)nn12,[M-H]-,34335,34337,308.02233,12,60.0,FC(F)(F)c1nnc2sc(-c3cc4ccccc4[nH]3)nn12,7 +neg,val,2227,NEG-C014873,FC(F)[C@@H]1Oc2ccccc2C[C@H]1c1nc(-c2ncn[nH]2)no1,[M-H]-,508835,508837,318.0808,44,20.0,FC(F)[C@@H]1Oc2ccccc2C[C@H]1c1nc(-c2ncn[nH]2)no1,7 +neg,val,2228,NEG-C014875,Fc1cc(CNc2ncnc3[nH]ncc23)ccc1Oc1cccnc1,[M-H]-,465608,465610,335.10621,18,20.0,Fc1c(Oc2cnccc2)ccc(CNc2c3cn[nH]c3ncn2)c1,4 +neg,val,2229,NEG-C014879,Fc1cc(F)cc(NC(=S)NCCN2CCOCC2)c1,[M-H]-,46624,46626,300.09876,5,60.0,Fc1cc(F)cc(NC(=S)NCCN2CCOCC2)c1,7 +neg,val,2230,NEG-C014881,Fc1cc(F)cc(Nc2ccnc(Nc3cc(F)cc(F)c3)n2)c1,[M-H]-,115912,115914,333.07688,66,20.0,Fc1cc(Nc2nc(Nc3cc(F)cc(F)c3)ncc2)cc(F)c1,7 +neg,val,2231,NEG-C014884,Fc1ccc(-c2nc(-c3c(F)cccc3F)[nH]c2-c2ccncc2)cc1,[M-H]-,481175,481177,350.09106,73,20.0,Fc1ccc(-c2c(-c3ccncc3)[nH]c(-c3c(F)cccc3F)n2)cc1,7 +neg,val,2232,NEG-C014885,Fc1ccc(-c2nc(-c3ccc4ccccc4c3F)[nH]c2-c2ccncc2)cc1,[M-H]-,361479,361481,382.11613,37,75.0,Fc1ccc(-c2c(-c3ccncc3)[nH]c(-c3c(F)c4ccccc4cc3)n2)cc1,4 +neg,val,2233,NEG-C014899,Fc1ccc(Nc2nc(-c3ccncc3)nc3ccccc23)cc1F,[M-H]-,238685,238687,333.09573,10,20.0,Fc1c(F)cc(Nc2nc(-c3ccncc3)nc3ccccc23)cc1,5 +neg,val,2234,NEG-C014901,Fc1ccc(Nc2nc(N3CCOCC3)c3[nH]cnc3n2)cc1,[M-H]-,90237,90239,313.12186,39,60.0,Fc1ccc(Nc2nc(N3CCOCC3)c3[nH]cnc3n2)cc1,5 +neg,val,2235,NEG-C014902,Fc1ccc(Nc2nc(Nc3ccc(-c4nc5ccccc5[nH]4)cc3)nc(N3CCOCC3)n2)cc1,[M-H]-,383879,383881,481.19061,11,60.0,Fc1ccc(Nc2nc(N3CCOCC3)nc(Nc3ccc(-c4nc5ccccc5[nH]4)cc3)n2)cc1,7 +neg,val,2236,NEG-C014913,Fc1cccc(F)c1-c1ccc(N2CCC(c3ncc[nH]3)CC2)nn1,[M-H]-,528616,528618,340.13793,14,45.0,Fc1cccc(F)c1-c1nnc(N2CCC(c3ncc[nH]3)CC2)cc1,4 +neg,val,2237,NEG-C014920,Fc1cncnc1NC1CN(c2cc(C(F)(F)F)ccn2)C1,[M-H]-,36961,36963,312.08778,11,60.0,Fc1cncnc1NC1CN(c2cc(C(F)(F)F)ccn2)C1,3 +neg,val,2238,NEG-C014921,Ic1ccc(CSc2ncn[nH]2)cc1,[M-H]-,559992,559994,315.94109,37,20.0,Ic1ccc(CSc2ncn[nH]2)cc1,4 +neg,val,2239,NEG-C014926,N#C/C(=C\c1ccc(O)c(O)c1)C(=O)NCc1ccccc1,[M-H]-,159586,159588,293.09317,51,20.0,N#C/C(=C\c1cc(O)c(O)cc1)C(=O)NCc1ccccc1,4 +neg,val,2240,NEG-C014953,N#CC1C(=O)Nc2sc(C(=O)c3ccc(Br)cc3)c(N)c2C12CCCCC2,[M-H]-,277040,277042,442.02303,9,20.0,N#CC1C(=O)Nc2c(c(N)c(C(=O)c3ccc(Br)cc3)s2)C12CCCCC2,7 +neg,val,2241,NEG-C014955,N#CC1CCCC(CC(=O)O)C1,[M-H]-,441934,441936,166.08735,4,60.0,N#CC1CCCC(CC(=O)O)C1,7 +neg,val,2242,NEG-C014973,N#C[C@@H](O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1,[M-H]-,298407,298409,456.15114,12,30.0,N#C[C@@H](O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1,4 +neg,val,2243,NEG-C015006,N#Cc1c(Oc2ccc(F)c(NC(=O)Cc3cccc(C(F)(F)F)c3)c2)ccc2nc(NC(=O)C3CC3)sc12,[M-H]-,390554,390556,553.0963,118,20.0,N#Cc1c2sc(NC(=O)C3CC3)nc2ccc1Oc1cc(NC(=O)Cc2cc(C(F)(F)F)ccc2)c(F)cc1,7 +neg,val,2244,NEG-C015016,N#Cc1cc(Br)cc(S(=O)(=O)NC(=O)Cc2ccn(CC(F)(F)F)n2)c1,[M-H]-,55048,55050,448.95363,12,20.0,N#Cc1cc(S(=O)(=O)NC(=O)Cc2nn(CC(F)(F)F)cc2)cc(Br)c1,7 +neg,val,2245,NEG-C015018,N#Cc1cc(C(=O)Nc2cccc(CN3CCCC3=O)c2)cnc1C(F)(F)F,[M-H]-,239990,239992,387.10743,9,30.0,N#Cc1c(C(F)(F)F)ncc(C(=O)Nc2cccc(CN3CCCC3=O)c2)c1,7 +neg,val,2246,NEG-C015033,N#Cc1cc2cc(CN3CCC(Nc4ncnc5sc(CC(F)(F)F)cc45)CC3)ccc2[nH]1,[M-H]-,349774,349776,469.14277,15,20.0,N#Cc1cc2c(ccc(CN3CCC(Nc4c5cc(CC(F)(F)F)sc5ncn4)CC3)c2)[nH]1,7 +neg,val,2247,NEG-C015034,N#Cc1cc2ccccc2c(-c2c(O)c(C#N)cc3ccccc23)c1O,[M-H]-,327897,327899,335.0826,24,60.0,N#Cc1cc2ccccc2c(-c2c(O)c(C#N)cc3ccccc23)c1O,5 +neg,val,2248,NEG-C015039,N#Cc1ccc(/C=N/NC(=O)c2sc3ccccc3c2Cl)cc1,[M-H]-,465450,465452,338.01603,6,60.0,N#Cc1ccc(/C=N/NC(=O)c2sc3ccccc3c2Cl)cc1,7 +neg,val,2249,NEG-C015057,N#Cc1ccc(CNC(=O)c2ccccc2OC(F)F)c(F)c1,[M-H]-,116475,116477,319.06999,32,15.0,N#Cc1cc(F)c(CNC(=O)c2ccccc2OC(F)F)cc1,7 +neg,val,2250,NEG-C015059,N#Cc1ccc(COc2cccc(C3CCN(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1,[M-H]-,408578,408580,554.22091,59,20.0,N#Cc1cc(F)c(COc2cccc(C3CCN(Cc4nc5c(cc(C(=O)O)cc5)n4C[C@@H]4CCO4)CC3)n2)cc1,4 +neg,val,2251,NEG-C015064,N#Cc1ccc(F)c(CSc2nc(O)cc(=O)n2C2CCCC2)c1,[M-H]-,522605,522607,344.08745,9,15.0,N#Cc1cc(CSc2nc(O)cc(=O)n2C2CCCC2)c(F)cc1,7 +neg,val,2252,NEG-C015068,N#Cc1ccc(NC(=O)CSc2ccc(Br)cc2)cc1,[M-H]-,82014,82016,344.97027,41,20.0,N#Cc1ccc(NC(=O)CSc2ccc(Br)cc2)cc1,7 +neg,val,2253,NEG-C015071,N#Cc1ccc(NC(=O)Nc2ccccc2Br)c2n[nH]nc12,[M-H]-,80402,80404,354.99484,24,60.0,N#Cc1ccc(NC(=O)Nc2ccccc2Br)c2n[nH]nc12,4 +neg,val,2254,NEG-C015073,N#Cc1ccc(NC(=O)c2cccc(C(=O)Nc3ccc(C#N)c(C(F)(F)F)c3)c2)cc1C(F)(F)F,[M-H]-,361445,361447,501.07917,25,45.0,N#Cc1c(C(F)(F)F)cc(NC(=O)c2cccc(C(=O)Nc3cc(C(F)(F)F)c(C#N)cc3)c2)cc1,7 +neg,val,2255,NEG-C015077,N#Cc1ccc(NS(=O)(=O)c2cccc(-c3nc(-c4ccccc4)no3)c2)cc1,[M-H]-,302679,302681,401.07139,8,20.0,N#Cc1ccc(NS(=O)(=O)c2cccc(-c3nc(-c4ccccc4)no3)c2)cc1,7 +neg,val,2256,NEG-C015085,N#Cc1ccc2[nH]cc(CCCCN3C(=O)c4ccccc4C3=O)c2c1,[M-H]-,485698,485700,342.1248,12,45.0,N#Cc1ccc2[nH]cc(CCCCN3C(=O)c4ccccc4C3=O)c2c1,7 +neg,val,2257,NEG-C015090,N#Cc1ccc2ncnc(NCCc3ccccc3)c2c1,[M-H]-,159873,159875,273.11457,12,30.0,N#Cc1cc2c(NCCc3ccccc3)ncnc2cc1,7 +neg,val,2258,NEG-C015108,N#Cc1ccccc1OCC(=O)N/N=C/c1ccc(I)o1,[M-H]-,55572,55574,393.96941,12,20.0,N#Cc1ccccc1OCC(=O)N/N=C/c1ccc(I)o1,7 +neg,val,2259,NEG-C015121,N#Cc1cn[nH]c1NC(=O)COc1ccc(Cl)cc1Cl,[M-H]-,450889,450891,308.99516,34,20.0,N#Cc1cn[nH]c1NC(=O)COc1ccc(Cl)cc1Cl,7 +neg,val,2260,NEG-C015124,N#Cc1cnc2c(Cl)cc(NCc3cn(CCN4CCCCCC4)nn3)cc2c1Nc1ccc(F)c(Cl)c1,[M-H]-,391875,391877,551.1647,18,60.0,N#Cc1cnc2c(Cl)cc(NCc3cn(CCN4CCCCCC4)nn3)cc2c1Nc1cc(Cl)c(F)cc1,7 +neg,val,2261,NEG-C015127,N#Cc1cncc(S(=O)(=O)N(CCC(=O)O)C2CCCC2)c1,[M-H]-,69318,69320,322.0867,70,60.0,N#Cc1cc(S(=O)(=O)N(CCC(=O)O)C2CCCC2)cnc1,4 +neg,val,2262,NEG-C015143,N/C(=N\N=C\c1ccc(Cl)cc1)N/N=C/c1ccc(Cl)cc1,[M-H]-,85086,85088,332.04753,6,60.0,N/C(=N\N=C\c1ccc(Cl)cc1)N/N=C/c1ccc(Cl)cc1,4 +neg,val,2263,NEG-C015145,N=C(N)c1ccc(N=NNc2ccc(C(=N)N)cc2)cc1,[M-H]-,64687,64689,280.13162,6,20.0,N=C(N)c1ccc(N=NNc2ccc(C(=N)N)cc2)cc1,6 +neg,val,2264,NEG-C015146,N=C(N)c1ccc2cc(OC(=O)c3ccc(N=C(N)N)cc3)ccc2c1,[M-H]-,244011,244013,346.13095,25,20.0,N=C(N)c1cc2c(cc1)cc(OC(=O)c1ccc(N=C(N)N)cc1)cc2,9 +neg,val,2265,NEG-C015147,N=C(N)c1ccc2nc(-c3cc(CC(=O)N[C@@H](CC(=O)O)C(=O)O)cc(-c4cc(S(N)(=O)=O)ccc4O)c3O)[nH]c2c1,[M-H]-,384320,384322,595.12527,56,60.0,N=C(N)c1cc2c(cc1)nc(-c1cc(CC(=O)N[C@@H](CC(=O)O)C(=O)O)cc(-c3c(O)ccc(S(N)(=O)=O)c3)c1O)[nH]2,4 +neg,val,2266,NEG-C015151,N=C1S/C(=C\c2ccc(-c3ccc4c(c3)C(=O)NC4=O)o2)C(=O)N1c1ccc(Br)cc1,[M-H]-,327879,327881,491.96591,6,30.0,N=C1S/C(=C\c2ccc(-c3cc4c(cc3)C(=O)NC4=O)o2)C(=O)N1c1ccc(Br)cc1,4 +neg,val,2267,NEG-C015154,NC(=O)C(Cc1ccccc1)NC(=O)CCC1CCNC1,[M-H]-,150345,150347,288.17175,9,20.0,NC(=O)C(Cc1ccccc1)NC(=O)CCC1CCNC1,4 +neg,val,2268,NEG-C015156,NC(=O)C(O)CNC(=O)c1cc(-c2ccco2)on1,[M-H]-,11853,11855,264.06259,18,20.0,NC(=O)C(O)CNC(=O)c1noc(-c2ccco2)c1,4 +neg,val,2269,NEG-C015161,NC(=O)C1(N2CCCCC2)CCN(C(=O)c2cc3ccc4cccnc4c3[nH]2)CC1,[M-H]-,492962,492964,404.2092,4,45.0,NC(=O)C1(N2CCCCC2)CCN(C(=O)c2cc3c([nH]2)c2c(cccn2)cc3)CC1,2 +neg,val,2270,NEG-C015175,NC(=O)C1(O)CCN(C(=O)c2cccc3cc[nH]c23)CC1,[M-H]-,96548,96550,286.11971,5,30.0,NC(=O)C1(O)CCN(C(=O)c2c3[nH]ccc3ccc2)CC1,7 +neg,val,2271,NEG-C015176,NC(=O)C1(O)CCN(C(=O)c2ccnc(OC3CCCCC3)c2)CC1,[M-H]-,476750,476752,346.17723,6,20.0,NC(=O)C1(O)CCN(C(=O)c2cc(OC3CCCCC3)ncc2)CC1,7 +neg,val,2272,NEG-C015177,NC(=O)C1(O)CCN(C(=O)c2scnc2C2CCCC2)CC1,[M-H]-,108638,108640,322.12309,3,60.0,NC(=O)C1(O)CCN(C(=O)c2c(C3CCCC3)ncs2)CC1,7 +neg,val,2273,NEG-C015179,NC(=O)C1(O)CCN(c2nn3cc(C4CCCC4)nc3s2)CC1,[M-H]-,460028,460030,334.13432,24,20.0,NC(=O)C1(O)CCN(c2nn3cc(C4CCCC4)nc3s2)CC1,7 +neg,val,2274,NEG-C015186,NC(=O)C1CCCN(c2ccc(C(=O)NCCn3cncn3)cc2)C1,[M-H]-,189007,189009,341.17315,4,60.0,NC(=O)C1CCCN(c2ccc(C(=O)NCCn3cncn3)cc2)C1,3 +neg,val,2275,NEG-C015196,NC(=O)C1CCN(C(=O)c2ccc3[nH]ccc3c2)C1,[M-H]-,63915,63917,256.10915,28,20.0,NC(=O)C1CCN(C(=O)c2cc3c(cc2)[nH]cc3)C1,4 +neg,val,2276,NEG-C015201,NC(=O)C1CCN(S(=O)(=O)c2cnn(-c3ccccc3)c2)c2ccccc21,[M-H]-,478574,478576,381.10269,3,60.0,NC(=O)C1CCN(S(=O)(=O)c2cn(-c3ccccc3)nc2)c2ccccc21,4 +neg,val,2277,NEG-C015204,NC(=O)C1CN(C(=O)NCC2(c3ccc(Cl)cc3)CCC2)CCO1,[M-H]-,469877,469879,350.12769,6,15.0,NC(=O)C1CN(C(=O)NCC2(c3ccc(Cl)cc3)CCC2)CCO1,4 +neg,val,2278,NEG-C015207,NC(=O)CCC(Nc1ncnc2ccccc12)C(=O)O,[M-H]-,507455,507457,273.09931,16,60.0,NC(=O)CCC(Nc1ncnc2ccccc12)C(=O)O,4 +neg,val,2279,NEG-C015208,NC(=O)CCNC(=O)c1ccc(NC(=O)c2csc(Nc3ccccn3)n2)cc1,[M-H]-,478655,478657,409.10883,12,60.0,NC(=O)CCNC(=O)c1ccc(NC(=O)c2csc(Nc3ccccn3)n2)cc1,7 +neg,val,2280,NEG-C015209,NC(=O)CCNC(=O)c1ccc2nc(N)sc2c1,[M-H]-,13642,13644,263.06082,33,45.0,NC(=O)CCNC(=O)c1cc2c(cc1)nc(N)s2,4 +neg,val,2281,NEG-C015210,NC(=O)CCNCC(c1ccccc1Cl)c1c[nH]c2ccccc12,[M-H]-,533853,533855,340.12221,7,60.0,NC(=O)CCNCC(c1ccccc1Cl)c1c[nH]c2ccccc12,4 +neg,val,2282,NEG-C015218,NC(=O)COc1cccc(CNC(=O)N2CCCC2C(=O)NC2CC2)c1,[M-H]-,231945,231947,359.17248,65,20.0,NC(=O)COc1cccc(CNC(=O)N2CCCC2C(=O)NC2CC2)c1,4 +neg,val,2283,NEG-C015221,NC(=O)C[C@H](N)C(=O)O,[M-H]-,424852,424854,131.04622,17,20.0,NC(=O)C[C@H](N)C(=O)O,4 +neg,val,2284,NEG-C015226,NC(=O)Cc1ccc(NC(=O)C2CCCC(C(=O)O)C2)cc1,[M-H]-,142745,142747,303.13503,17,60.0,NC(=O)Cc1ccc(NC(=O)C2CCCC(C(=O)O)C2)cc1,7 +neg,val,2285,NEG-C015233,NC(=O)NC(=O)CCN1CCN(C(=O)c2ccsc2)CC1,[M-H]-,452334,452336,309.10269,14,20.0,NC(=O)NC(=O)CCN1CCN(C(=O)c2cscc2)CC1,4 +neg,val,2286,NEG-C015245,NC(=O)NCCC[C@@H](NC(=O)Cc1csc(-c2ccccc2)n1)C(=O)O,[M-H]-,469571,469573,375.11325,18,20.0,NC(=O)NCCC[C@@H](NC(=O)Cc1csc(-c2ccccc2)n1)C(=O)O,7 +neg,val,2287,NEG-C015247,NC(=O)NCCC[C@@H](NC(=O)Cn1c(-c2ccccc2)cc2ccccc21)C(=O)O,[M-H]-,490485,490487,407.17248,40,20.0,NC(=O)NCCC[C@@H](NC(=O)Cn1c(-c2ccccc2)cc2ccccc21)C(=O)O,7 +neg,val,2288,NEG-C015248,NC(=O)NCCC[C@@H](NC(=O)Cn1ccc2cc(OCc3ccccc3)ccc21)C(=O)O,[M-H]-,356311,356313,437.18304,7,60.0,NC(=O)NCCC[C@@H](NC(=O)Cn1ccc2c1ccc(OCc1ccccc1)c2)C(=O)O,4 +neg,val,2289,NEG-C015254,NC(=O)NCCC[C@H](NC(=O)CCn1nnc2ccccc2c1=O)C(=O)O,[M-H]-,144448,144450,375.14224,17,20.0,NC(=O)NCCC[C@H](NC(=O)CCn1nnc2ccccc2c1=O)C(=O)O,4 +neg,val,2290,NEG-C015269,NC(=O)[C@@H]1C[C@]2(NC(=O)NC2=O)c2cc(F)ccc2O1,[M-H]-,21870,21872,278.05826,29,20.0,NC(=O)[C@@H]1C[C@]2(NC(=O)NC2=O)c2c(ccc(F)c2)O1,15 +neg,val,2291,NEG-C015272,NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](N)Cc1ccc(F)cc1,[M-H]-,554812,554814,693.32783,21,20.0,NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](N)Cc1ccc(F)cc1,3 +neg,val,2292,NEG-C015275,NC(=O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1,[M-H]-,455052,455054,312.10888,20,20.0,NC(=O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1,4 +neg,val,2293,NEG-C015292,NC(=O)c1cc(S(=O)(=O)Nc2ccc3cc(C4CC4)[nH]c3c2)ccc1O,[M-H]-,207709,207711,370.0867,15,20.0,NC(=O)c1c(O)ccc(S(=O)(=O)Nc2cc3c(cc2)cc(C2CC2)[nH]3)c1,4 +neg,val,2294,NEG-C015301,NC(=O)c1ccc(C(=O)NCC2CCC(C(F)(F)F)CC2)s1,[M-H]-,68253,68255,333.08901,9,20.0,NC(=O)c1ccc(C(=O)NCC2CCC(C(F)(F)F)CC2)s1,5 +neg,val,2295,NEG-C015308,NC(=O)c1ccc(NC(=O)N2CCc3ccccc3C2)cc1,[M-H]-,167163,167165,294.1248,17,20.0,NC(=O)c1ccc(NC(=O)N2CCc3ccccc3C2)cc1,4 +neg,val,2296,NEG-C015309,NC(=O)c1ccc(NC(=O)c2cc3cc([N+](=O)[O-])ccc3s2)cc1,[M-H]-,116671,116673,340.03975,4,60.0,NC(=O)c1ccc(NC(=O)c2cc3c(ccc([N+](=O)[O-])c3)s2)cc1,4 +neg,val,2297,NEG-C015311,NC(=O)c1ccc2nc(-c3ccc(Oc4ccc(Cl)cc4)cc3)[nH]c2c1,[M-H]-,273976,273978,362.07018,17,60.0,NC(=O)c1cc2c(cc1)nc(-c1ccc(Oc3ccc(Cl)cc3)cc1)[nH]2,5 +neg,val,2298,NEG-C015313,NC(=O)c1cccc(-c2cc(OC(=O)NC3CCCCC3)ccc2O)c1,[M-H]-,483390,483392,353.15068,5,30.0,NC(=O)c1cccc(-c2c(O)ccc(OC(=O)NC3CCCCC3)c2)c1,7 +neg,val,2299,NEG-C015317,NC(=O)c1cccc(NC(=O)C2COc3ccccc32)c1,[M-H]-,121013,121015,281.09317,17,60.0,NC(=O)c1cc(NC(=O)C2COc3ccccc32)ccc1,7 +neg,val,2300,NEG-C015319,NC(=O)c1cccc(NC(=O)c2c(-n3cccc3)sc3c2CCC3)c1,[M-H]-,478179,478181,350.09687,8,60.0,NC(=O)c1cc(NC(=O)c2c(-n3cccc3)sc3c2CCC3)ccc1,7 +neg,val,2301,NEG-C015329,NC(=O)c1ccccc1NS(=O)(=O)c1ccc(C(=O)O)cc1F,[M-H]-,508884,508886,337.02999,18,60.0,NC(=O)c1ccccc1NS(=O)(=O)c1c(F)cc(C(=O)O)cc1,7 +neg,val,2302,NEG-C015344,NC(=O)c1nnn(Cc2cc(Cl)c(C(=O)c3ccc(Cl)cc3)c(Cl)c2)c1N,[M-H]-,156463,156465,421.99838,3,60.0,NC(=O)c1c(N)n(Cc2cc(Cl)c(C(=O)c3ccc(Cl)cc3)c(Cl)c2)nn1,10 +neg,val,2303,NEG-C015350,NC(=S)c1cn(Cc2ccc(Cl)cc2)c2ccccc12,[M-H]-,118679,118681,299.04152,25,20.0,NC(=S)c1cn(Cc2ccc(Cl)cc2)c2ccccc12,7 +neg,val,2304,NEG-C015361,NC(CCl)=NCCC[C@H](NC(=O)c1ccc(-c2ccccc2)cc1)c1nc2ccccc2[nH]1,[M-H]-,384810,384812,458.17531,3,20.0,NC(CCl)=NCCC[C@H](NC(=O)c1ccc(-c2ccccc2)cc1)c1nc2ccccc2[nH]1,0 +neg,val,2305,NEG-C015365,NC(COP(=O)(O)O)C(=O)O,[M-H]-,419407,419409,184.00165,6,60.0,NC(COP(=O)(O)O)C(=O)O,7 +neg,val,2306,NEG-C015373,NC(N)=NCCCCC(=O)Nc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(=O)O)cc1,[M-H]-,388766,388768,557.21878,59,20.0,NC(N)=NCCCCC(=O)Nc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(=O)O)cc1,7 +neg,val,2307,NEG-C015378,NC(N)=NCCC[C@H](NC(=O)CCn1nnc2ccccc2c1=O)C(=O)O,[M-H]-,147034,147036,374.15823,4,20.0,NC(N)=NCCC[C@H](NC(=O)CCn1nnc2ccccc2c1=O)C(=O)O,4 +neg,val,2308,NEG-C015387,NC(N)=NS(=O)(=O)c1ccc(N)cc1,[M-H]-,558078,558080,213.04517,8,20.0,NC(N)=NS(=O)(=O)c1ccc(N)cc1,9 +neg,val,2309,NEG-C015408,NCC(=O)N[C@@H](CCC(N)=O)C(=O)O,[M-H]-,558108,558110,202.08333,36,20.0,NCC(=O)N[C@@H](CCC(N)=O)C(=O)O,4 +neg,val,2310,NEG-C015415,NCCC1CCN(C(=O)Nc2cccc(F)c2)CC1,[M-H]-,511035,511037,264.15176,4,60.0,NCCC1CCN(C(=O)Nc2cccc(F)c2)CC1,3 +neg,val,2311,NEG-C015419,NCCCC[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O,[M-H]-,396607,396609,618.30053,74,20.0,NCCCC[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O,4 +neg,val,2312,NEG-C015421,NCCCC[C@H](NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)/C=C/c1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O,[M-H]-,419603,419605,738.36207,5,20.0,NCCCC[C@H](NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)/C=C/c1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O,1 +neg,val,2313,NEG-C015428,NCCCNCCSP(=O)(O)O,[M-H]-,427041,427043,213.04682,5,15.0,NCCCNCCSP(=O)(O)O,3 +neg,val,2314,NEG-C015432,NCCNc1ccc(NCCN)c2c1C(=O)c1ccncc1C2=O,[M-H]-,177215,177217,324.1466,18,20.0,NCCNc1c2C(=O)c3c(cncc3)C(=O)c2c(NCCN)cc1,8 +neg,val,2315,NEG-C015435,NCCOCCOCCNC(=O)Cc1ccc(Nc2nc(NCc3ccc(F)cc3)nc(NCC3CCCCC3)n2)cc1,[M-H]-,409732,409734,593.33694,8,45.0,NCCOCCOCCNC(=O)Cc1ccc(Nc2nc(NCc3ccc(F)cc3)nc(NCC3CCCCC3)n2)cc1,3 +neg,val,2316,NEG-C015442,NC[C@H](CC(=O)O)c1ccc(Cl)cc1,[M-H]-,2428,2430,212.04838,5,20.0,NC[C@H](CC(=O)O)c1ccc(Cl)cc1,3 +neg,val,2317,NEG-C015459,NS(=O)(=O)Cc1noc2ccccc12,[M-H]-,558919,558921,211.01829,13,60.0,NS(=O)(=O)Cc1noc2ccccc12,4 +neg,val,2318,NEG-C015462,NS(=O)(=O)N1CCCN(C(=O)c2ccc(Cl)cc2)CC1,[M-H]-,28912,28914,316.05281,19,60.0,NS(=O)(=O)N1CCCN(C(=O)c2ccc(Cl)cc2)CC1,7 +neg,val,2319,NEG-C015472,NS(=O)(=O)c1cc(C2(O)NC(=O)c3ccccc32)ccc1Cl,[M-H]-,56248,56250,337.00553,17,30.0,NS(=O)(=O)c1c(Cl)ccc(C2(O)NC(=O)c3ccccc32)c1,9 +neg,val,2320,NEG-C015474,NS(=O)(=O)c1cc(NC(=O)Cc2ccccc2)ccc1Oc1cccc(Cl)c1,[M-H]-,537384,537386,415.05248,28,20.0,NS(=O)(=O)c1c(Oc2cc(Cl)ccc2)ccc(NC(=O)Cc2ccccc2)c1,4 +neg,val,2321,NEG-C015476,NS(=O)(=O)c1cc2c(cc1Cl)NC(C(Cl)Cl)NS2(=O)=O,[M-H]-,502285,502287,377.8949,58,20.0,NS(=O)(=O)c1c(Cl)cc2NC(C(Cl)Cl)NS(=O)(=O)c2c1,9 +neg,val,2322,NEG-C015479,NS(=O)(=O)c1cc2c(cc1Cl)NC=NS2(=O)=O,[M-H]-,432787,432789,293.94155,30,45.0,NS(=O)(=O)c1c(Cl)cc2NC=NS(=O)(=O)c2c1,14 +neg,val,2323,NEG-C015495,NS(=O)(=O)c1ccc(NC(=O)Nc2ccc(F)cc2)cc1,[M-H]-,38285,38287,308.05106,5,20.0,NS(=O)(=O)c1ccc(NC(=O)Nc2ccc(F)cc2)cc1,7 +neg,val,2324,NEG-C015498,NS(=O)(=O)c1ccc(NC(=S)NCC2CCCO2)cc1,[M-H]-,506112,506114,314.06386,13,20.0,NS(=O)(=O)c1ccc(NC(=S)NCC2CCCO2)cc1,7 +neg,val,2325,NEG-C015521,N[C@@H](CCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)O,[M-H]-,71851,71853,293.1143,7,60.0,N[C@@H](CCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)O,4 +neg,val,2326,NEG-C015524,N[C@@H](CCC(=O)O)C(=O)O,[M-H]-,427900,427902,146.04588,5,20.0,N[C@@H](CCC(=O)O)C(=O)O,11 +neg,val,2327,NEG-C015531,N[C@@H](CSCCCO)C(=O)O,[M-H]-,429095,429097,178.05434,8,20.0,N[C@@H](CSCCCO)C(=O)O,8 +neg,val,2328,NEG-C015545,N[C@@H](Cc1cnc[nH]1)C(=O)O,[M-H]-,431021,431023,154.0622,15,30.0,N[C@@H](Cc1cnc[nH]1)C(=O)O,13 +neg,val,2329,NEG-C015548,N[C@@H]1c2cccnc2[C@H](OC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)CC[C@H]1c1cccc(F)c1F,[M-H]-,552949,552951,533.21182,15,20.0,N[C@@H]1c2c(nccc2)[C@H](OC(=O)N2CCC(n3c(=O)[nH]c4c3cccn4)CC2)CC[C@H]1c1c(F)c(F)ccc1,2 +neg,val,2330,NEG-C015562,N[C@](CCCCB(O)O)(CCN1CCCCC1)C(=O)O,[M-H]-,508583,508585,285.19911,3,60.0,N[C@](CCCCB(O)O)(CCN1CCCCC1)C(=O)O,2 +neg,val,2331,NEG-C015576,Nc1c(C(=O)NCCc2ccc(Cl)cc2)sc2nc(-c3ccncc3)ccc12,[M-H]-,485623,485625,407.07388,10,20.0,Nc1c(C(=O)NCCc2ccc(Cl)cc2)sc2nc(-c3ccncc3)ccc12,7 +neg,val,2332,NEG-C015579,Nc1c(C(=O)Nc2ccc(F)c(F)c2)sc2nc(-c3ccncc3)ccc12,[M-H]-,238695,238697,381.06271,4,20.0,Nc1c(C(=O)Nc2cc(F)c(F)cc2)sc2c1ccc(-c1ccncc1)n2,2 +neg,val,2333,NEG-C015580,Nc1c(C(=O)Nc2cccc(NC(=O)c3cccs3)c2)cnn1-c1ccccn1,[M-H]-,537289,537291,403.09827,65,20.0,Nc1c(C(=O)Nc2cccc(NC(=O)c3cccs3)c2)cnn1-c1ccccn1,4 +neg,val,2334,NEG-C015588,Nc1c(S(=O)(=O)O)cc(Nc2cccc(S(N)(=O)=O)c2)c2c1C(=O)c1ccccc1C2=O,[M-H]-,274833,274835,472.02787,27,60.0,Nc1c(S(=O)(=O)O)cc(Nc2cc(S(N)(=O)=O)ccc2)c2c1C(=O)c1ccccc1C2=O,15 +neg,val,2335,NEG-C015593,Nc1cc(C(F)(F)F)ccc1Sc1ccccc1C(=O)O,[M-H]-,55457,55459,312.03116,13,60.0,Nc1cc(C(F)(F)F)ccc1Sc1ccccc1C(=O)O,7 +neg,val,2336,NEG-C015596,Nc1cc(F)ccc1NC(=O)/C=C/c1cnn(C/C=C/c2ccccc2)c1,[M-H]-,306756,306758,361.14701,57,20.0,Nc1c(NC(=O)/C=C/c2cn(C/C=C/c3ccccc3)nc2)ccc(F)c1,4 +neg,val,2337,NEG-C015600,Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1,[M-H]-,202977,202979,373.08731,7,20.0,Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1,12 +neg,val,2338,NEG-C015602,Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc2nc(N3CCNCC3)ccc2c1,[M-H]-,364992,364994,428.15506,25,20.0,Nc1c(NC(=O)c2cc3c(cc2)nc(N2CCNCC2)cc3)cc(-c2cccs2)cc1,4 +neg,val,2339,NEG-C015628,Nc1cccc(-c2cc3c(Oc4cccc(O)c4)ncnc3[nH]2)c1,[M-H]-,200559,200561,317.1044,16,45.0,Nc1cccc(-c2cc3c(ncnc3Oc3cccc(O)c3)[nH]2)c1,4 +neg,val,2340,NEG-C015630,Nc1ccccc1-c1nc2ccccc2[nH]1,[M-H]-,37129,37131,208.08802,4,20.0,Nc1ccccc1-c1nc2ccccc2[nH]1,1 +neg,val,2341,NEG-C015634,Nc1ccccc1NC(=O)c1ccc(CNc2nccc(-c3cccnc3)n2)cc1,[M-H]-,349428,349430,395.16258,11,45.0,Nc1ccccc1NC(=O)c1ccc(CNc2nccc(-c3cnccc3)n2)cc1,9 +neg,val,2342,NEG-C015635,Nc1ccccc1S(=O)(=O)O,[M-H]-,430297,430299,172.00739,10,60.0,Nc1ccccc1S(=O)(=O)O,4 +neg,val,2343,NEG-C015636,Nc1ccn(C[C@@H](CO)OCP(=O)(O)O)c(=O)n1,[M-H]-,436110,436112,278.05475,3,20.0,Nc1nc(=O)n(C[C@@H](CO)OCP(=O)(O)O)cc1,12 +neg,val,2344,NEG-C015640,Nc1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)n1,[M-H]-,442531,442533,306.04966,10,60.0,Nc1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)n1,7 +neg,val,2345,NEG-C015644,Nc1n[nH]c2cc(-c3ccc(=O)n(Cc4cccc(Cl)c4)c3)ccc12,[M-H]-,239930,239932,349.08616,5,60.0,Nc1n[nH]c2c1ccc(-c1cn(Cc3cc(Cl)ccc3)c(=O)cc1)c2,4 +neg,val,2346,NEG-C015646,Nc1nc(=O)c(Br)c(-c2ccccc2)[nH]1,[M-H]-,7545,7547,263.9778,6,45.0,Nc1nc(=O)c(Br)c(-c2ccccc2)[nH]1,4 +neg,val,2347,NEG-C015652,Nc1nc(=O)c2c([nH]1)NC[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2C=O,[M-H]-,290910,290912,472.15862,15,45.0,Nc1nc(=O)c2c(NC[C@H](CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)N2C=O)[nH]1,6 +neg,val,2348,NEG-C015658,Nc1nc(=O)c2nc([C@H](O)[C@H](O)CO)cnc2[nH]1,[M-H]-,440251,440253,252.07383,21,20.0,Nc1nc(=O)c2nc([C@H](O)[C@H](O)CO)cnc2[nH]1,4 +neg,val,2349,NEG-C015661,Nc1nc(=O)c2ncn(COCCO)c2[nH]1,[M-H]-,558256,558258,224.07891,30,45.0,Nc1nc(=O)c2c([nH]1)n(COCCO)cn2,12 +neg,val,2350,NEG-C015664,Nc1nc(=O)c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1,[M-H]-,4784,4786,362.05072,9,60.0,Nc1nc(=O)c2c([nH]1)n([C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O)cn2,7 +neg,val,2351,NEG-C015671,Nc1nc(CC(=O)Nc2ccc(CCNCC(O)c3ccccc3)cc2)cs1,[M-H]-,542627,542629,395.15472,23,20.0,Nc1nc(CC(=O)Nc2ccc(CCNCC(O)c3ccccc3)cc2)cs1,4 +neg,val,2352,NEG-C015676,Nc1nc(F)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O,[M-H]-,2534,2536,284.08006,9,30.0,Nc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)c2nc(F)n1,8 +neg,val,2353,NEG-C015678,Nc1nc(N)c2nc(-c3cccc(O)c3)c(-c3cccc(O)c3)nc2n1,[M-H]-,201005,201007,345.11055,6,20.0,Nc1nc(N)c2nc(-c3cc(O)ccc3)c(-c3cc(O)ccc3)nc2n1,4 +neg,val,2354,NEG-C015684,Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=S)Nc1c(F)cccc1F,[M-H]-,456158,456160,424.04674,3,15.0,Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=S)Nc1c(F)cccc1F,4 +neg,val,2355,NEG-C015689,Nc1nc(SCC(=O)Nc2ccc(F)c(Cl)c2)n[nH]1,[M-H]-,8823,8825,300.01276,20,20.0,Nc1nc(SCC(=O)Nc2ccc(F)c(Cl)c2)n[nH]1,12 +neg,val,2356,NEG-C015695,Nc1ncc(-c2cnn(CCO)c2)c2scc(-c3ccc(NC(=O)Nc4cccc(F)c4)cc3)c12,[M-H]-,374035,374037,487.1358,14,20.0,Nc1c2c(-c3ccc(NC(=O)Nc4cc(F)ccc4)cc3)csc2c(-c2cn(CCO)nc2)cn1,12 +neg,val,2357,NEG-C015705,Nc1nccc(Oc2ccc3c(C(=O)Nc4cccc(C(F)(F)F)c4)cccc3c2)n1,[M-H]-,328065,328067,423.10743,37,20.0,Nc1nccc(Oc2cc3cccc(C(=O)Nc4cccc(C(F)(F)F)c4)c3cc2)n1,5 +neg,val,2358,NEG-C015709,Nc1ncn(Cc2ccccc2)c2nc(SCCO)nc1-2,[M-H]-,64574,64576,300.09246,3,20.0,Nc1c2nc(SCCO)nc-2n(Cc2ccccc2)cn1,1 +neg,val,2359,NEG-C015716,Nc1ncnc2c1ncn2C1OC(COP(=O)(O)OP(=O)(O)OCC(O)C(O)C(O)C=O)C(O)C1O,[M-H]-,515058,515060,558.0644,15,45.0,Nc1ncnc2c1ncn2C1OC(COP(=O)(O)OP(=O)(O)OCC(O)C(O)C(O)C=O)C(O)C1O,12 +neg,val,2360,NEG-C015717,Nc1ncnc2c1ncn2CCC(=O)NC1COc2ccccc2C1,[M-H]-,173305,173307,337.14185,4,15.0,Nc1c2ncn(CCC(=O)NC3COc4ccccc4C3)c2ncn1,7 +neg,val,2361,NEG-C015723,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,[M-H]-,5071,5073,426.02214,4,60.0,Nc1c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2ncn1,4 +neg,val,2362,NEG-C015726,Nc1ncnc2n[nH]c(Nc3ccc(F)cc3)c12,[M-H]-,20746,20748,243.08,41,60.0,Nc1ncnc2n[nH]c(Nc3ccc(F)cc3)c12,4 +neg,val,2363,NEG-C015734,Nc1nnc(Sc2ncc([N+](=O)[O-])s2)s1,[M-H]-,427221,427223,259.93761,4,20.0,Nc1nnc(Sc2ncc([N+](=O)[O-])s2)s1,2 +neg,val,2364,NEG-C015736,Nc1nonc1C(=Nc1ccc(F)c(Cl)c1)NO,[M-H]-,444490,444492,270.01995,26,20.0,Nc1nonc1C(=Nc1cc(Cl)c(F)cc1)NO,4 +neg,val,2365,NEG-C015750,O=C(/C=C/c1ccc(Cl)c(O)c1)OCCc1ccc(F)cc1,[M-H]-,521878,521880,319.05427,8,20.0,O=C(/C=C/c1ccc(Cl)c(O)c1)OCCc1ccc(F)cc1,7 +neg,val,2366,NEG-C015754,O=C(/C=C/c1ccc(O)c(O)c1)NCCc1ccc(O)cc1,[M-H]-,467686,467688,298.10848,45,60.0,O=C(/C=C/c1ccc(O)c(O)c1)NCCc1ccc(O)cc1,7 +neg,val,2367,NEG-C015757,O=C(/C=C/c1ccc(O)c(O)c1)OC1C(O)C=C(C(=O)O)OC1C(O)CO,[M-H]-,523836,523838,381.08272,5,20.0,O=C(/C=C/c1cc(O)c(O)cc1)OC1C(O)C=C(C(=O)O)OC1C(O)CO,3 +neg,val,2368,NEG-C015764,O=C(/C=C/c1ccc(O)c(O)c1)OCCc1ccccc1,[M-H]-,165802,165804,283.09758,66,20.0,O=C(/C=C/c1cc(O)c(O)cc1)OCCc1ccccc1,7 +neg,val,2369,NEG-C015765,O=C(/C=C/c1ccc(O)c(O)c1)OC[C@@H](O)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,[M-H]-,232547,232549,415.12459,93,20.0,O=C(/C=C/c1ccc(O)c(O)c1)OC[C@@H](O)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,4 +neg,val,2370,NEG-C015775,O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@@](O)(C(=O)O)C[C@@H](O)[C@@H]1O,[M-H]-,136431,136433,353.08781,42,30.0,O=C(/C=C/c1cc(O)c(O)cc1)O[C@@H]1C[C@@](O)(C(=O)O)C[C@@H](O)[C@@H]1O,12 +neg,val,2371,NEG-C015784,O=C(/C=C/c1ccc(O)c(O)c1)O[C@H]1[C@@H](C(=O)O)OC(C(=O)O)=C[C@H]1OC(=O)/C=C/c1ccc(O)c(O)c1,[M-H]-,373835,373837,527.08311,62,20.0,O=C(/C=C/c1cc(O)c(O)cc1)O[C@H]1[C@@H](C(=O)O)OC(C(=O)O)=C[C@H]1OC(=O)/C=C/c1cc(O)c(O)cc1,7 +neg,val,2372,NEG-C015799,O=C(/C=C/c1ccc(O)c2c1[C@H](C(=O)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O)[C@@H](c1ccc(O)c(O)c1)O2)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O,[M-H]-,415736,415738,717.14611,47,20.0,O=C(/C=C/c1ccc(O)c2c1[C@H](C(=O)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O)[C@@H](c1ccc(O)c(O)c1)O2)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O,11 +neg,val,2373,NEG-C015803,O=C(/C=C/c1ccc(O)cc1)CCCCc1ccc(O)cc1,[M-H]-,534112,534114,295.13397,49,60.0,O=C(/C=C/c1ccc(O)cc1)CCCCc1ccc(O)cc1,4 +neg,val,2374,NEG-C015808,O=C(/C=C/c1ccc(O)cc1)Nc1ccc(O)cc1C(=O)O,[M-H]-,119703,119705,298.0721,17,20.0,O=C(/C=C/c1ccc(O)cc1)Nc1c(C(=O)O)cc(O)cc1,4 +neg,val,2375,NEG-C015814,O=C(/C=C/c1ccc(O)cc1)OCC1OC(Oc2ccc3c(=O)cc(-c4ccc(O)c(O)c4)oc3c2O)C(O)C(O)C1O,[M-H]-,405395,405397,593.13006,13,60.0,O=C(/C=C/c1ccc(O)cc1)OCC1OC(Oc2c(O)c3c(cc2)c(=O)cc(-c2cc(O)c(O)cc2)o3)C(O)C(O)C1O,3 +neg,val,2376,NEG-C015828,O=C(/C=C/c1ccc(O)cc1)O[C@@H]1[C@@H](O)[C@H](Oc2cc(O)c3c(c2)OC(c2ccc(O)cc2)CC3=O)O[C@H](CO)[C@H]1O,[M-H]-,405569,405571,579.1508,20,20.0,O=C(/C=C/c1ccc(O)cc1)O[C@@H]1[C@@H](O)[C@H](Oc2cc(O)c3C(=O)CC(c4ccc(O)cc4)Oc3c2)O[C@H](CO)[C@H]1O,6 +neg,val,2377,NEG-C015831,O=C(/C=C/c1ccc(O)cc1)O[C@H]1[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@@]2(CO)O[C@@H]12,[M-H]-,369175,369177,507.1508,68,20.0,O=C(/C=C/c1ccc(O)cc1)O[C@H]1[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@@]2(CO)O[C@@H]12,7 +neg,val,2378,NEG-C015844,O=C(/C=C/c1ccccc1)OC/C=C1\C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OCCc2ccc(O)c(O)c2)C1CC(=O)OCCc1ccc(O)c(O)c1,[M-H]-,420031,420033,807.25057,51,30.0,O=C(/C=C/c1ccccc1)OC/C=C1\C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OCCc2cc(O)c(O)cc2)C1CC(=O)OCCc1cc(O)c(O)cc1,4 +neg,val,2379,NEG-C015848,O=C(/C=C/c1ccccc1)O[C@@H]1[C@@H](CO)O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O,[M-H]-,324809,324811,471.1508,4,60.0,O=C(/C=C/c1ccccc1)O[C@@H]1[C@@H](CO)O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O,4 +neg,val,2380,NEG-C015849,O=C(/C=C/c1ccccc1)O[C@H]1C[C@](O)(C(=O)O)C[C@H](O)[C@H]1O,[M-H]-,518562,518564,321.09798,15,30.0,O=C(/C=C/c1ccccc1)O[C@H]1C[C@](O)(C(=O)O)C[C@H](O)[C@H]1O,4 +neg,val,2381,NEG-C015855,O=C(/C=C/c1ccccc1O)c1ccccc1,[M-H]-,84526,84528,223.07645,23,45.0,O=C(/C=C/c1ccccc1O)c1ccccc1,7 +neg,val,2382,NEG-C015862,O=C(C1=C(O)C(=O)N(CCOCCO)C1c1ccccn1)c1cccs1,[M-H]-,211072,211074,373.08637,3,20.0,O=C(C1=C(O)C(=O)N(CCOCCO)C1c1ccccn1)c1cccs1,14 +neg,val,2383,NEG-C015867,O=C(C1CCC(F)(F)CC1)N1CCCC1c1nc2ccc(Cl)cc2[nH]1,[M-H]-,215969,215971,366.11902,19,20.0,O=C(C1CCC(F)(F)CC1)N1CCCC1c1nc2c(cc(Cl)cc2)[nH]1,7 +neg,val,2384,NEG-C015883,O=C(CC(c1cccc2ccccc12)n1cccc1)NCCS(=O)(=O)N1CCSCC1,[M-H]-,356825,356827,456.14211,15,30.0,O=C(CC(c1cccc2ccccc12)n1cccc1)NCCS(=O)(=O)N1CCSCC1,4 +neg,val,2385,NEG-C015898,O=C(CC1(O)C(=O)Nc2ccccc21)CC1(O)C(=O)Nc2ccccc21,[M-H]-,241796,241798,351.09865,16,60.0,O=C(CC1(O)C(=O)Nc2ccccc21)CC1(O)C(=O)Nc2ccccc21,14 +neg,val,2386,NEG-C015902,O=C(CC1(n2cccc2)CCOCC1)Nc1n[nH]c(CCC2CCCC2)n1,[M-H]-,485043,485045,370.22485,8,60.0,O=C(CC1(n2cccc2)CCOCC1)Nc1n[nH]c(CCC2CCCC2)n1,7 +neg,val,2387,NEG-C015915,O=C(CC1CCCCC1)NCC(O)c1ccc(C(F)(F)F)cc1,[M-H]-,186167,186169,328.15299,13,20.0,O=C(CC1CCCCC1)NCC(O)c1ccc(C(F)(F)F)cc1,4 +neg,val,2388,NEG-C015929,O=C(CC1Nc2cccc3cccc(c23)NC1=O)Nc1ccc(OC(F)F)cc1,[M-H]-,304040,304042,396.11652,39,20.0,O=C(CC1Nc2c3c(cccc3ccc2)NC1=O)Nc1ccc(OC(F)F)cc1,4 +neg,val,2389,NEG-C015937,O=C(CCC(=O)N1CCCC1c1nc2ccccc2s1)NCCc1c[nH]c2ccccc12,[M-H]-,377300,377302,445.17037,18,30.0,O=C(CCC(=O)N1CCCC1c1nc2ccccc2s1)NCCc1c[nH]c2ccccc12,4 +neg,val,2390,NEG-C015951,O=C(CCC1CCCC1)Nc1nc2ccc(Cl)cc2s1,[M-H]-,95194,95196,307.06774,8,20.0,O=C(CCC1CCCC1)Nc1nc2ccc(Cl)cc2s1,0 +neg,val,2391,NEG-C015960,O=C(CCC1CCNC1)Nc1ccc(-n2cccn2)cc1,[M-H]-,143216,143218,283.15643,5,20.0,O=C(CCC1CCNC1)Nc1ccc(-n2cccn2)cc1,7 +neg,val,2392,NEG-C015962,O=C(CCC1CCNC1)Nc1ccc2nc(C3CC3)sc2c1,[M-H]-,184046,184048,314.13326,26,20.0,O=C(CCC1CCNC1)Nc1cc2c(cc1)nc(C1CC1)s2,2 +neg,val,2393,NEG-C015970,O=C(CCCCCCC(=O)NO)NO,[M-H]-,436397,436399,203.10373,13,20.0,O=C(CCCCCCC(=O)NO)NO,4 +neg,val,2394,NEG-C015971,O=C(CCCCCCC(=O)Nc1ccc(CNC(=O)OCCOCCOCCOC(=O)NCCOCCOCCCCCCCl)cc1)NO,[M-H]-,413566,413568,717.34831,3,20.0,O=C(CCCCCCC(=O)Nc1ccc(CNC(=O)OCCOCCOCCOC(=O)NCCOCCOCCCCCCCl)cc1)NO,6 +neg,val,2395,NEG-C015973,O=C(CCCCCCC(=O)Nc1ccc([C@H]2O[C@@H](CSc3nc(-c4ccccc4)c(-c4ccccc4)o3)C[C@@H](c3ccc(CO)cc3)O2)cc1)NO,[M-H]-,420005,420007,720.2749,11,20.0,O=C(CCCCCCC(=O)Nc1ccc([C@H]2O[C@@H](CSc3nc(-c4ccccc4)c(-c4ccccc4)o3)C[C@@H](c3ccc(CO)cc3)O2)cc1)NO,7 +neg,val,2396,NEG-C015974,O=C(CCCCCCC(=O)Nc1ccccc1)NO,[M-H]-,511139,511141,263.14012,29,30.0,O=C(CCCCCCC(=O)Nc1ccccc1)NO,15 +neg,val,2397,NEG-C015976,O=C(CCCCCCCC(=O)NCCO)NCCO,[M-H]-,53908,53910,273.18198,7,20.0,O=C(CCCCCCCC(=O)NCCO)NCCO,4 +neg,val,2398,NEG-C015988,O=C(CCCCc1ccc(O)cc1)CCc1ccc(O)cc1,[M-H]-,479978,479980,297.14962,12,20.0,O=C(CCCCc1ccc(O)cc1)CCc1ccc(O)cc1,7 +neg,val,2399,NEG-C015990,O=C(CCCN1CC=C(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1,[M-H]-,545173,545175,378.16233,3,45.0,O=C(CCCN1CC=C(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1,3 +neg,val,2400,NEG-C016011,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCCC1=CCCCC1,[M-H]-,484399,484401,354.18232,51,20.0,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCCC1=CCCCC1,3 +neg,val,2401,NEG-C016013,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N[C@@H](Cc1ccccc1)C(=O)O,[M-H]-,486878,486880,394.14085,32,20.0,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N[C@@H](Cc1ccccc1)C(=O)O,7 +neg,val,2402,NEG-C016014,O=C(CCCn1cccc1)Nc1nc(-c2cc3c(cc2Cl)NC(=O)C3)cs1,[M-H]-,243006,243008,399.0688,6,20.0,O=C(CCCn1cccc1)Nc1nc(-c2c(Cl)cc3NC(=O)Cc3c2)cs1,4 +neg,val,2403,NEG-C016020,O=C(CCCn1nnc2ccccc2c1=O)Nc1ccc(C(F)(F)F)cc1,[M-H]-,201684,201686,375.10743,8,60.0,O=C(CCCn1nnc2ccccc2c1=O)Nc1ccc(C(F)(F)F)cc1,7 +neg,val,2404,NEG-C016027,O=C(CCNC(=O)C1CC(=O)N(Cc2ccccc2)C1)NCc1cccnc1,[M-H]-,318344,318346,379.17757,11,60.0,O=C(CCNC(=O)C1CC(=O)N(Cc2ccccc2)C1)NCc1cnccc1,4 +neg,val,2405,NEG-C016039,O=C(CCOc1ccccc1F)N[C@@H]1CC(Cn2ccnc2)C[C@H]1O,[M-H]-,223934,223936,346.15724,3,15.0,O=C(CCOc1ccccc1F)N[C@@H]1CC(Cn2ccnc2)C[C@H]1O,5 +neg,val,2406,NEG-C016052,O=C(CCc1c[nH]c2ccccc12)N1CCN(S(=O)(=O)c2cccc3nonc23)CC1,[M-H]-,311736,311738,438.12415,37,30.0,O=C(CCc1c[nH]c2ccccc12)N1CCN(S(=O)(=O)c2cccc3nonc23)CC1,4 +neg,val,2407,NEG-C016058,O=C(CCc1ccc(O)c(O)c1)C[C@H](CCc1ccc(O)c(O)c1)O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O,[M-H]-,370456,370458,477.17662,29,20.0,O=C(CCc1cc(O)c(O)cc1)C[C@H](CCc1cc(O)c(O)cc1)O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O,4 +neg,val,2408,NEG-C016059,O=C(CCc1ccc(O)c(O)c1)C[C@H](CCc1ccc(O)c(O)c1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,[M-H]-,381266,381268,507.18719,22,30.0,O=C(CCc1cc(O)c(O)cc1)C[C@H](CCc1cc(O)c(O)cc1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,4 +neg,val,2409,NEG-C016062,O=C(CCc1ccc(O)cc1)CC(CCc1ccc(O)cc1)O[C@@H]1O[C@H](COC(=O)/C=C/c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O,[M-H]-,413910,413912,621.23414,11,30.0,O=C(CCc1ccc(O)cc1)CC(CCc1ccc(O)cc1)O[C@@H]1O[C@H](COC(=O)/C=C/c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O,4 +neg,val,2410,NEG-C016070,O=C(CCc1ccc2[nH]ccc2c1)NCc1ccc(F)c(Cl)c1,[M-H]-,202923,202925,329.08624,41,20.0,O=C(CCc1ccc2[nH]ccc2c1)NCc1ccc(F)c(Cl)c1,7 +neg,val,2411,NEG-C016071,O=C(CCc1ccc2c(c1)CCO2)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,[M-H]-,334172,334174,377.15068,50,20.0,O=C(CCc1cc2c(cc1)OCC2)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,4 +neg,val,2412,NEG-C016081,O=C(CCc1ccccc1)N1CCC(Nc2ccncn2)CC1,[M-H]-,475470,475472,309.17208,7,20.0,O=C(CCc1ccccc1)N1CCC(Nc2ccncn2)CC1,4 +neg,val,2413,NEG-C016083,O=C(CCc1ccccc1)NC1CC(=O)N(c2ccc(F)cc2)C1,[M-H]-,478912,478914,325.13578,19,60.0,O=C(CCc1ccccc1)NC1CC(=O)N(c2ccc(F)cc2)C1,7 +neg,val,2414,NEG-C016086,O=C(CCc1ccccc1)NNC(=O)c1ccccc1Br,[M-H]-,122313,122315,345.02441,11,20.0,O=C(CCc1ccccc1)NNC(=O)c1ccccc1Br,4 +neg,val,2415,NEG-C016100,O=C(CCc1cnc[nH]1)N1CCC(O)(Cc2ccccc2F)CC1,[M-H]-,223821,223823,330.16233,29,20.0,O=C(CCc1cnc[nH]1)N1CCC(O)(Cc2ccccc2F)CC1,4 +neg,val,2416,NEG-C016110,O=C(CCc1nc(=O)c2ccccc2[nH]1)Nc1cccc(Cl)c1,[M-H]-,158708,158710,326.07018,24,60.0,O=C(CCc1nc(=O)c2ccccc2[nH]1)Nc1cc(Cl)ccc1,4 +neg,val,2417,NEG-C016151,O=C(CN1C(=O)NC2(CCSC2)C1=O)NCc1ccccc1,[M-H]-,96686,96688,318.09179,24,20.0,O=C(CN1C(=O)NC2(CCSC2)C1=O)NCc1ccccc1,15 +neg,val,2418,NEG-C016152,O=C(CN1C(=O)c2cccc3cccc1c23)NCc1cccnc1,[M-H]-,240212,240214,316.10915,8,20.0,O=C(CN1C(=O)c2cccc3cccc1c23)NCc1cccnc1,3 +neg,val,2419,NEG-C016155,O=C(CN1C(=O)c2ccccc2C1=O)Nc1ccc2c(c1)OCO2,[M-H]-,156956,156958,323.06734,25,20.0,O=C(CN1C(=O)c2ccccc2C1=O)Nc1ccc2c(c1)OCO2,4 +neg,val,2420,NEG-C016157,O=C(CN1CCC(Cn2ccnn2)CC1)NC(c1ccccc1)c1nccs1,[M-H]-,293720,293722,395.16595,4,60.0,O=C(CN1CCC(Cn2ccnn2)CC1)NC(c1ccccc1)c1nccs1,3 +neg,val,2421,NEG-C016158,O=C(CN1CCC(Nc2cc(C(F)(F)F)ncn2)CC1)N1CCCCCC1,[M-H]-,234595,234597,384.20167,13,20.0,O=C(CN1CCC(Nc2cc(C(F)(F)F)ncn2)CC1)N1CCCCCC1,5 +neg,val,2422,NEG-C016166,O=C(CN1CCC2(CC1)NC(=O)N(Cc1ccc(Cl)cc1)C2=O)Nc1ccccc1F,[M-H]-,333301,333303,443.12917,36,20.0,O=C(CN1CCC2(CC1)NC(=O)N(Cc1ccc(Cl)cc1)C2=O)Nc1ccccc1F,7 +neg,val,2423,NEG-C016170,O=C(CN1CCCCCC1)Nc1cccc(NC(=O)C2CCN(c3nc4ccccc4o3)CC2)c1,[M-H]-,552473,552475,474.25106,4,45.0,O=C(CN1CCCCCC1)Nc1cc(NC(=O)C2CCN(c3nc4ccccc4o3)CC2)ccc1,4 +neg,val,2424,NEG-C016174,O=C(CN1CCN(c2ccc(F)cc2)C1=O)NCC(F)(F)F,[M-H]-,507226,507228,318.08711,21,30.0,O=C(CN1CCN(c2ccc(F)cc2)C1=O)NCC(F)(F)F,7 +neg,val,2425,NEG-C016183,O=C(CN1CCn2nc(C3CC3)cc2C1)NCc1cc(F)cc(F)c1,[M-H]-,216439,216441,345.15324,19,20.0,O=C(CN1CCn2nc(C3CC3)cc2C1)NCc1cc(F)cc(F)c1,4 +neg,val,2426,NEG-C016184,O=C(CN1CN(c2ccccc2)c2ncccc2S1(=O)=O)Nc1ccccc1Cl,[M-H]-,276217,276219,427.06371,34,20.0,O=C(CN1CN(c2ccccc2)c2c(cccn2)S1(=O)=O)Nc1ccccc1Cl,4 +neg,val,2427,NEG-C016187,O=C(CNC(=O)C1CC1)Nc1ccc(-n2cnc3ccccc32)cc1,[M-H]-,246941,246943,333.1357,12,60.0,O=C(CNC(=O)C1CC1)Nc1ccc(-n2cnc3ccccc32)cc1,7 +neg,val,2428,NEG-C016195,O=C(CNC(=O)c1ccc(Cl)cc1)N/N=C/c1ccoc1,[M-H]-,57373,57375,304.04944,27,30.0,O=C(CNC(=O)c1ccc(Cl)cc1)N/N=C/c1ccoc1,7 +neg,val,2429,NEG-C016200,O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@H]1CCN(Cc2ccccc2)C1,[M-H]-,312512,312514,404.15914,20,60.0,O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@H]1CCN(Cc2ccccc2)C1,7 +neg,val,2430,NEG-C016212,O=C(CNc1cccc2ccccc12)N/N=C/c1ccc(Cl)s1,[M-H]-,158865,158867,342.04734,28,20.0,O=C(CNc1cccc2ccccc12)N/N=C/c1ccc(Cl)s1,7 +neg,val,2431,NEG-C016213,O=C(CNc1nc(-c2ccccn2)nc2sccc12)NC1CC1,[M-H]-,461970,461972,324.09246,9,30.0,O=C(CNc1c2ccsc2nc(-c2ccccn2)n1)NC1CC1,7 +neg,val,2432,NEG-C016221,O=C(COC(=O)c1cccnc1)Nc1ccc2ccccc2c1,[M-H]-,200310,200312,305.09317,6,60.0,O=C(COC(=O)c1cccnc1)Nc1ccc2ccccc2c1,7 +neg,val,2433,NEG-C016223,O=C(COC1CCCCC1)N1CCc2[nH]cnc2C1c1cccnc1,[M-H]-,264946,264948,339.18265,19,20.0,O=C(COC1CCCCC1)N1CCc2c(nc[nH]2)C1c1cnccc1,7 +neg,val,2434,NEG-C016226,O=C(COCc1ccccc1)N[C@@H]1CC(Cn2ccnc2)C[C@H]1O,[M-H]-,228000,228002,328.16667,13,20.0,O=C(COCc1ccccc1)N[C@@H]1CC(Cn2ccnc2)C[C@H]1O,7 +neg,val,2435,NEG-C016230,O=C(COc1ccc(Cl)cc1)NC(Cc1c[nH]c2ccccc12)C(=O)O,[M-H]-,242945,242947,371.08041,37,20.0,O=C(COc1ccc(Cl)cc1)NC(Cc1c[nH]c2ccccc12)C(=O)O,7 +neg,val,2436,NEG-C016242,O=C(COc1ccc(Cl)cc1Cl)Nc1ccc2c(c1)OCO2,[M-H]-,82119,82121,337.99924,7,20.0,O=C(COc1ccc(Cl)cc1Cl)Nc1ccc2c(c1)OCO2,7 +neg,val,2437,NEG-C016243,O=C(COc1ccc(Cl)cc1Cl)Nc1cccc(N2CCCCC2=O)c1,[M-H]-,244657,244659,391.06217,4,20.0,O=C(COc1ccc(Cl)cc1Cl)Nc1cccc(N2CCCCC2=O)c1,3 +neg,val,2438,NEG-C016245,O=C(COc1ccc(F)c(F)c1)N1CCc2c(nc3cc(-c4ccccc4)[nH]n3c2=O)C1,[M-H]-,348076,348078,435.12742,27,60.0,O=C(COc1ccc(F)c(F)c1)N1CCc2c(nc3cc(-c4ccccc4)[nH]n3c2=O)C1,6 +neg,val,2439,NEG-C016249,O=C(COc1ccc(F)cc1)NCC(c1ccccc1)c1c[nH]c2ccccc12,[M-H]-,362878,362880,387.15143,32,30.0,O=C(COc1ccc(F)cc1)NCC(c1ccccc1)c1c[nH]c2ccccc12,4 +neg,val,2440,NEG-C016274,O=C(COc1ccccc1)N1CCC(CNS(=O)(=O)Cc2cccc(F)c2)CC1,[M-H]-,542729,542731,419.14463,14,45.0,O=C(COc1ccccc1)N1CCC(CNS(=O)(=O)Cc2cccc(F)c2)CC1,7 +neg,val,2441,NEG-C016277,O=C(COc1ccccc1)NNC(=O)c1ccccc1C(=O)O,[M-H]-,121287,121289,313.083,19,20.0,O=C(COc1ccccc1)NNC(=O)c1ccccc1C(=O)O,4 +neg,val,2442,NEG-C016301,O=C(CS(=O)(=O)c1ccc(F)cc1)Nc1ccc(F)cc1F,[M-H]-,55474,55476,328.02607,19,20.0,O=C(CS(=O)(=O)c1ccc(F)cc1)Nc1ccc(F)cc1F,7 +neg,val,2443,NEG-C016302,O=C(CS(=O)(=O)c1ccccc1)c1cc2ccccc2oc1=O,[M-H]-,157090,157092,327.03327,8,30.0,O=C(CS(=O)(=O)c1ccccc1)c1cc2ccccc2oc1=O,4 +neg,val,2444,NEG-C016311,O=C(CSCc1ccc(Cl)cc1)N/N=C/c1ccccc1,[M-H]-,122594,122596,317.05209,11,15.0,O=C(CSCc1ccc(Cl)cc1)N/N=C/c1ccccc1,7 +neg,val,2445,NEG-C016315,O=C(CSc1c[nH]c2ccccc12)N1CCSC(c2ccco2)CC1,[M-H]-,252438,252440,371.08934,87,20.0,O=C(CSc1c[nH]c2ccccc12)N1CCSC(c2ccco2)CC1,4 +neg,val,2446,NEG-C016322,O=C(CSc1ccc(Cl)cc1)Nc1ccc(-c2nn3cnnc3s2)cc1,[M-H]-,156556,156558,400.0099,32,20.0,O=C(CSc1ccc(Cl)cc1)Nc1ccc(-c2nn3cnnc3s2)cc1,7 +neg,val,2447,NEG-C016331,O=C(CSc1ccccc1)Nc1ccc2scnc2c1,[M-H]-,84246,84248,299.03183,7,20.0,O=C(CSc1ccccc1)Nc1ccc2scnc2c1,3 +neg,val,2448,NEG-C016332,O=C(CSc1ccccn1)N/N=C/c1ccc(Cl)c(Cl)c1,[M-H]-,508810,508812,337.99271,18,60.0,O=C(CSc1ccccn1)N/N=C/c1ccc(Cl)c(Cl)c1,4 +neg,val,2449,NEG-C016345,O=C(CSc1nc(=O)n2cc(Cl)ccc2n1)c1ccccc1,[M-H]-,81020,81022,330.01095,8,20.0,O=C(CSc1nc(=O)n2cc(Cl)ccc2n1)c1ccccc1,4 +neg,val,2450,NEG-C016351,O=C(CSc1nc2ccccc2[nH]1)c1ccc(Br)cc1,[M-H]-,82013,82015,344.97027,21,20.0,O=C(CSc1nc2ccccc2[nH]1)c1ccc(Br)cc1,7 +neg,val,2451,NEG-C016356,O=C(CSc1ncc(-c2ccccc2)[nH]1)Nc1cccc(Cl)c1,[M-H]-,158849,158851,342.04734,19,60.0,O=C(CSc1ncc(-c2ccccc2)[nH]1)Nc1cccc(Cl)c1,7 +neg,val,2452,NEG-C016357,O=C(CSc1ncc(CO)n1Cc1ccc(Cl)cc1)Nc1cccc(Cl)c1,[M-H]-,242504,242506,420.03458,43,20.0,O=C(CSc1ncc(CO)n1Cc1ccc(Cl)cc1)Nc1cccc(Cl)c1,7 +neg,val,2453,NEG-C016364,O=C(CSc1nnc(-c2ccccc2Cl)o1)Nc1ccc(Br)cc1,[M-H]-,116095,116097,421.93711,25,20.0,O=C(CSc1nnc(-c2ccccc2Cl)o1)Nc1ccc(Br)cc1,7 +neg,val,2454,NEG-C016366,O=C(CSc1nnc(-c2ccco2)o1)Nc1ccc(I)cc1,[M-H]-,55583,55585,425.94148,10,60.0,O=C(CSc1nnc(-c2ccco2)o1)Nc1ccc(I)cc1,7 +neg,val,2455,NEG-C016368,O=C(CSc1nnc(Cc2ccccc2)n1Cc1ccccc1)Nc1ccc(F)cc1,[M-H]-,362955,362957,431.13474,27,30.0,O=C(CSc1nnc(Cc2ccccc2)n1Cc1ccccc1)Nc1ccc(F)cc1,7 +neg,val,2456,NEG-C016371,O=C(C[C@@H]1C(C(=O)O)=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C1=C\CO)OCCc1ccc(O)c(O)c1,[M-H]-,370689,370691,541.15628,34,30.0,O=C(C[C@@H]1C(C(=O)O)=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C1=C\CO)OCCc1cc(O)c(O)cc1,4 +neg,val,2457,NEG-C016375,O=C(C[C@@H]1NCCC[C@H]1O)Cn1cnc2cc(Br)c(Cl)cc2c1=O,[M-H]-,129266,129268,412.00691,4,60.0,O=C(C[C@@H]1NCCC[C@H]1O)Cn1cnc2cc(Br)c(Cl)cc2c1=O,9 +neg,val,2458,NEG-C016380,O=C(Cc1c(F)cccc1Cl)Nn1nnnc1Nc1ccccc1,[M-H]-,83175,83177,345.06724,42,20.0,O=C(Cc1c(F)cccc1Cl)Nn1nnnc1Nc1ccccc1,4 +neg,val,2459,NEG-C016385,O=C(Cc1c[nH]c2ccccc12)N1CCC(Oc2cnccn2)C1,[M-H]-,472967,472969,321.1357,5,20.0,O=C(Cc1c[nH]c2ccccc12)N1CCC(Oc2cnccn2)C1,3 +neg,val,2460,NEG-C016394,O=C(Cc1c[nH]c2cccnc12)N[C@@H]1CC(Cn2cccn2)C[C@H]1O,[M-H]-,474810,474812,338.16225,21,45.0,O=C(Cc1c[nH]c2c1nccc2)N[C@@H]1CC(Cn2cccn2)C[C@H]1O,7 +neg,val,2461,NEG-C016400,O=C(Cc1c[nH]c2ncccc12)NCc1cccc(Br)c1,[M-H]-,119719,119721,342.02475,6,60.0,O=C(Cc1c[nH]c2ncccc12)NCc1cccc(Br)c1,4 +neg,val,2462,NEG-C016408,O=C(Cc1ccc(Br)cc1)NC1CCN(c2cnsn2)CC1,[M-H]-,94897,94899,379.02337,14,20.0,O=C(Cc1ccc(Br)cc1)NC1CCN(c2nsnc2)CC1,4 +neg,val,2463,NEG-C016409,O=C(Cc1ccc(Br)cc1)NS(=O)(=O)c1ccc(Cl)cn1,[M-H]-,35618,35620,386.92113,15,30.0,O=C(Cc1ccc(Br)cc1)NS(=O)(=O)c1ncc(Cl)cc1,4 +neg,val,2464,NEG-C016415,O=C(Cc1ccc(Cl)cc1)NC1CC(=O)N(c2ccccc2)C1,[M-H]-,528427,528429,327.09058,6,30.0,O=C(Cc1ccc(Cl)cc1)NC1CC(=O)N(c2ccccc2)C1,7 +neg,val,2465,NEG-C016439,O=C(Cc1ccc(NC(=O)C2CC2)cc1)NCc1cccs1,[M-H]-,523648,523650,313.10162,8,60.0,O=C(Cc1ccc(NC(=O)C2CC2)cc1)NCc1cccs1,7 +neg,val,2466,NEG-C016445,O=C(Cc1ccc2c(c1)OCO2)N1CC(Nc2ccncn2)C1,[M-H]-,128251,128253,311.11496,9,20.0,O=C(Cc1ccc2c(c1)OCO2)N1CC(Nc2ccncn2)C1,15 +neg,val,2467,NEG-C016446,O=C(Cc1ccc2c(c1)OCO2)Nc1cnn(C2CCOC2)c1,[M-H]-,131273,131275,314.11463,12,20.0,O=C(Cc1ccc2c(c1)OCO2)Nc1cnn(C2CCOC2)c1,4 +neg,val,2468,NEG-C016453,O=C(Cc1cccc(Cl)c1)N1CCCC(c2nn[nH]n2)C1,[M-H]-,65392,65394,304.09706,12,30.0,O=C(Cc1cc(Cl)ccc1)N1CCCC(c2n[nH]nn2)C1,7 +neg,val,2469,NEG-C016459,O=C(Cc1cccc(F)c1)Nc1cc(-c2cccs2)no1,[M-H]-,82595,82597,301.04525,11,20.0,O=C(Cc1cccc(F)c1)Nc1cc(-c2cccs2)no1,15 +neg,val,2470,NEG-C016500,O=C(Cc1cccs1)NCc1cccc(-n2ccc(C(=O)O)n2)c1,[M-H]-,162349,162351,340.07614,56,20.0,O=C(Cc1cccs1)NCc1cc(-n2ccc(C(=O)O)n2)ccc1,4 +neg,val,2471,NEG-C016503,O=C(Cc1cccs1)Nc1nnc(Cc2ccccc2)s1,[M-H]-,456285,456287,314.04273,14,60.0,O=C(Cc1cccs1)Nc1nnc(Cc2ccccc2)s1,4 +neg,val,2472,NEG-C016506,O=C(Cc1ccsc1)NCCn1ccc(-c2cnccn2)n1,[M-H]-,513112,513114,312.09246,17,20.0,O=C(Cc1ccsc1)NCCn1ccc(-c2cnccn2)n1,4 +neg,val,2473,NEG-C016522,O=C(Cc1csc(-c2ncccn2)n1)NCc1ccc2c(c1)CC(=O)N2,[M-H]-,202430,202432,364.08737,5,20.0,O=C(Cc1csc(-c2ncccn2)n1)NCc1cc2c(cc1)NC(=O)C2,4 +neg,val,2474,NEG-C016524,O=C(Cc1csc(C2CC2)n1)N[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)O,[M-H]-,142493,142495,319.11219,24,20.0,O=C(Cc1csc(C2CC2)n1)N[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)O,4 +neg,val,2475,NEG-C016526,O=C(Cc1csc(NC(=O)C2CC2)n1)Nc1ccc(Cl)c(Cl)c1,[M-H]-,85069,85071,368.00328,10,60.0,O=C(Cc1csc(NC(=O)C2CC2)n1)Nc1ccc(Cl)c(Cl)c1,7 +neg,val,2476,NEG-C016536,O=C(Cc1n[nH]c(=O)c2ccccc12)Nc1ccc[nH]c1=O,[M-H]-,84344,84346,295.08366,78,20.0,O=C(Cc1n[nH]c(=O)c2ccccc12)Nc1ccc[nH]c1=O,4 +neg,val,2477,NEG-C016541,O=C(Cc1nnc(-c2ccc3ncccc3c2)o1)NCCc1ccccc1,[M-H]-,305670,305672,357.1357,23,60.0,O=C(Cc1nnc(-c2ccc3ncccc3c2)o1)NCCc1ccccc1,4 +neg,val,2478,NEG-C016544,O=C(Cc1noc2ccccc12)NCc1cccnc1-c1cccs1,[M-H]-,477880,477882,348.08122,6,20.0,O=C(Cc1noc2ccccc12)NCc1c(-c2cccs2)nccc1,4 +neg,val,2479,NEG-C016553,O=C(Cn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2sccc21)c1ccc(F)cc1,[M-H]-,302589,302591,411.06204,8,20.0,O=C(Cn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2sccc21)c1ccc(F)cc1,4 +neg,val,2480,NEG-C016557,O=C(Cn1c(=O)oc2cc([N+](=O)[O-])ccc21)N1CCc2ccc(F)cc21,[M-H]-,156784,156786,356.06882,133,20.0,O=C(Cn1c(=O)oc2c1ccc([N+](=O)[O-])c2)N1CCc2c1cc(F)cc2,4 +neg,val,2481,NEG-C016573,O=C(Cn1cc(-c2nc(C3CC3)no2)ccc1=O)NCc1ccc(F)cc1F,[M-H]-,241196,241198,385.11177,32,60.0,O=C(Cn1cc(-c2nc(C3CC3)no2)ccc1=O)NCc1ccc(F)cc1F,7 +neg,val,2482,NEG-C016578,O=C(Cn1ccc(=O)c2ccccc21)NCC1(N2CCOCC2)CCCCC1,[M-H]-,344266,344268,382.21362,12,20.0,O=C(Cn1ccc(=O)c2ccccc21)NCC1(N2CCOCC2)CCCCC1,4 +neg,val,2483,NEG-C016581,O=C(Cn1ccc2ccc(Cl)cc21)N[C@@H](Cc1ccccc1)C(=O)O,[M-H]-,242840,242842,355.08549,26,30.0,O=C(Cn1ccc2c1cc(Cl)cc2)N[C@@H](Cc1ccccc1)C(=O)O,4 +neg,val,2484,NEG-C016589,O=C(Cn1cccc(-c2nc(-c3ccccc3Cl)no2)c1=O)c1ccc(F)cc1,[M-H]-,302528,302530,408.05567,5,45.0,O=C(Cn1cccc(-c2nc(-c3ccccc3Cl)no2)c1=O)c1ccc(F)cc1,6 +neg,val,2485,NEG-C016608,O=C(Cn1cnc2ccccc2c1=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,[M-H]-,305763,305765,389.12553,41,30.0,O=C(Cn1cnc2ccccc2c1=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,4 +neg,val,2486,NEG-C016618,O=C(Cn1nc(-c2cccnc2)n(C2CC2)c1=O)Nc1ccc(OC(F)(F)F)cc1,[M-H]-,532747,532749,418.11325,11,20.0,O=C(Cn1nc(-c2cccnc2)n(C2CC2)c1=O)Nc1ccc(OC(F)(F)F)cc1,7 +neg,val,2487,NEG-C016621,O=C(Cn1nc(C(=O)N2CCOCC2)cc1C1CC1)Nc1cccc(C(F)(F)F)c1,[M-H]-,284264,284266,421.1493,10,45.0,O=C(Cn1nc(C(=O)N2CCOCC2)cc1C1CC1)Nc1cccc(C(F)(F)F)c1,7 +neg,val,2488,NEG-C016628,O=C(Cn1nc(C2CC2)ccc1=O)Nc1cccc2ncccc12,[M-H]-,204612,204614,319.12005,6,20.0,O=C(Cn1nc(C2CC2)ccc1=O)Nc1cccc2ncccc12,4 +neg,val,2489,NEG-C016641,O=C(Cn1nnc(-c2ccccc2)n1)NC1CCc2ncnn2C1,[M-H]-,513440,513442,323.13743,23,20.0,O=C(Cn1nnc(-c2ccccc2)n1)NC1CCc2ncnn2C1,7 +neg,val,2490,NEG-C016642,O=C(Cn1nnc(-c2ccncc2)c1-c1ccccc1)Nc1ccc(-c2ccccc2)cn1,[M-H]-,383353,383355,431.16258,20,60.0,O=C(Cn1nnc(-c2ccncc2)c1-c1ccccc1)Nc1ncc(-c2ccccc2)cc1,4 +neg,val,2491,NEG-C016643,O=C(Cn1nnc2ccccc21)NCc1ccc(Oc2cccnc2)c(F)c1,[M-H]-,275314,275316,376.12153,6,60.0,O=C(Cn1nnc2ccccc21)NCc1cc(F)c(Oc2cnccc2)cc1,7 +neg,val,2492,NEG-C016646,O=C(Cn1nnc2ccccc2c1=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,[M-H]-,204889,204891,367.10479,35,60.0,O=C(Cn1nnc2ccccc2c1=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,4 +neg,val,2493,NEG-C016652,O=C(N/N=C/c1c(O)ccc2ccccc12)c1ccccc1O,[M-H]-,200282,200284,305.09317,16,60.0,O=C(N/N=C/c1c(O)ccc2ccccc12)c1ccccc1O,7 +neg,val,2494,NEG-C016668,O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1ccc(O)cc1,[M-H]-,450952,450954,274.04694,76,20.0,O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1ccc(O)cc1,9 +neg,val,2495,NEG-C016677,O=C(N/N=C/c1cccnc1)c1[nH]nc2c1CCc1ccccc1-2,[M-H]-,202297,202299,316.12038,8,20.0,O=C(N/N=C/c1cccnc1)c1[nH]nc2c1CCc1ccccc1-2,7 +neg,val,2496,NEG-C016680,O=C(N/N=C/c1ccncc1)c1ccccc1Br,[M-H]-,35657,35659,301.99345,5,20.0,O=C(N/N=C/c1ccncc1)c1ccccc1Br,7 +neg,val,2497,NEG-C016682,O=C(N/N=C/c1cn[nH]c1-c1ccc(Cl)cc1)c1cccs1,[M-H]-,82457,82459,329.02693,66,20.0,O=C(N/N=C/c1cn[nH]c1-c1ccc(Cl)cc1)c1cccs1,4 +neg,val,2498,NEG-C016683,O=C(N/N=C/c1cn[nH]c1-c1ccc(F)cc1)c1ccncc1,[M-H]-,117426,117428,308.09531,34,20.0,O=C(N/N=C/c1cn[nH]c1-c1ccc(F)cc1)c1ccncc1,7 +neg,val,2499,NEG-C016697,O=C(NC(=S)N(CCO)Cc1ccccc1)c1cccs1,[M-H]-,457249,457251,319.05804,56,30.0,O=C(NC(=S)N(CCO)Cc1ccccc1)c1cccs1,7 +neg,val,2500,NEG-C016698,O=C(NC(=S)N1CCOCC1)c1ccc(OCCc2ccccc2)c(Br)c1,[M-H]-,482521,482523,447.03835,24,20.0,O=C(NC(=S)N1CCOCC1)c1ccc(OCCc2ccccc2)c(Br)c1,4 +neg,val,2501,NEG-C016700,O=C(NC(=S)NC1=NN(c2ccccc2)CC1)c1ccccc1,[M-H]-,165413,165415,323.09721,16,20.0,O=C(NC(=S)NC1=NN(c2ccccc2)CC1)c1ccccc1,4 +neg,val,2502,NEG-C016717,O=C(NC(C(=O)O)c1ccc2c(c1)CCO2)c1noc2c1CCCC2,[M-H]-,472757,472759,341.1143,26,15.0,O=C(NC(C(=O)O)c1cc2c(cc1)OCC2)c1noc2c1CCCC2,7 +neg,val,2503,NEG-C016721,O=C(NC(CN1CCCC1=O)c1ccccc1)C1CCCN(C(=O)Cc2ccc(F)cc2)C1,[M-H]-,551418,551420,450.21984,5,30.0,O=C(NC(CN1CCCC1=O)c1ccccc1)C1CCCN(C(=O)Cc2ccc(F)cc2)C1,4 +neg,val,2504,NEG-C016725,O=C(NC(CO)C1CC1)c1ccc2c(=O)n(-c3ccccc3)c(=O)[nH]c2c1,[M-H]-,482120,482122,364.13028,6,20.0,O=C(NC(CO)C1CC1)c1cc2c(cc1)c(=O)n(-c1ccccc1)c(=O)[nH]2,7 +neg,val,2505,NEG-C016730,O=C(NC(CO)Cc1ccccc1)c1cc(-c2ccccn2)n[nH]1,[M-H]-,472991,472993,321.1357,17,45.0,O=C(NC(CO)Cc1ccccc1)c1cc(-c2ccccn2)n[nH]1,4 +neg,val,2506,NEG-C016732,O=C(NC(Cc1c[nH]c2ccccc12)C(=O)O)C1CCS(=O)(=O)C1,[M-H]-,135247,135249,349.08637,66,20.0,O=C(NC(Cc1c[nH]c2ccccc12)C(=O)O)C1CCS(=O)(=O)C1,7 +neg,val,2507,NEG-C016735,O=C(NC(Cc1c[nH]c2ccccc12)c1nc2ccccc2[nH]1)c1ccccc1,[M-H]-,362430,362432,379.15643,15,30.0,O=C(NC(Cc1c[nH]c2ccccc12)c1nc2ccccc2[nH]1)c1ccccc1,7 +neg,val,2508,NEG-C016743,O=C(NC(Cc1ccccc1)c1n[nH]c(=O)[nH]1)C1CC1,[M-H]-,510030,510032,271.12005,46,20.0,O=C(NC(Cc1ccccc1)c1n[nH]c(=O)[nH]1)C1CC1,7 +neg,val,2509,NEG-C016744,O=C(NC(Cc1ccccc1)c1nc2ccccc2[nH]1)c1cc(-c2ccccn2)n[nH]1,[M-H]-,362556,362558,407.16258,6,20.0,O=C(NC(Cc1ccccc1)c1nc2ccccc2[nH]1)c1cc(-c2ccccn2)n[nH]1,4 +neg,val,2510,NEG-C016745,O=C(NC(Cc1ccccc1)c1nc2ccccc2[nH]1)c1cc(-c2ccco2)[nH]n1,[M-H]-,348708,348710,396.1466,23,30.0,O=C(NC(Cc1ccccc1)c1nc2ccccc2[nH]1)c1n[nH]c(-c2ccco2)c1,4 +neg,val,2511,NEG-C016750,O=C(NC(c1ccccc1)C(F)F)N1CCn2nc(C3CC3)cc2C1,[M-H]-,216427,216429,345.15324,16,20.0,O=C(NC(c1ccccc1)C(F)F)N1CCn2nc(C3CC3)cc2C1,4 +neg,val,2512,NEG-C016754,O=C(NC(c1ccccc1)c1nn[nH]n1)c1ccn(-c2ccc(Cl)cc2Cl)n1,[M-H]-,198665,198667,412.04859,47,20.0,O=C(NC(c1ccccc1)c1n[nH]nn1)c1nn(-c2c(Cl)cc(Cl)cc2)cc1,7 +neg,val,2513,NEG-C016763,O=C(NC1(C(=O)O)CCC1)c1ccc2ccccc2c1,[M-H]-,125067,125069,268.09792,69,20.0,O=C(NC1(C(=O)O)CCC1)c1cc2ccccc2cc1,4 +neg,val,2514,NEG-C016766,O=C(NC1(C(=O)O)CCCC1)c1cc(Cl)ccc1F,[M-H]-,39439,39441,284.04952,13,20.0,O=C(NC1(C(=O)O)CCCC1)c1c(F)ccc(Cl)c1,7 +neg,val,2515,NEG-C016783,O=C(NC1(CO)CCOCC1)c1cccc(N2CCCC2=O)c1,[M-H]-,187051,187053,317.15068,26,20.0,O=C(NC1(CO)CCOCC1)c1cc(N2CCCC2=O)ccc1,4 +neg,val,2516,NEG-C016788,O=C(NC1=CC(=O)[C@H]2O[C@H]2[C@H]1O)c1ccccc1O,[M-H]-,37571,37573,260.05645,64,60.0,O=C(NC1=CC(=O)[C@H]2O[C@H]2[C@H]1O)c1ccccc1O,4 +neg,val,2517,NEG-C016794,O=C(NC1CC(Cn2cccn2)C1)c1ccc(Oc2cccnc2)cc1,[M-H]-,282993,282995,347.15135,8,20.0,O=C(NC1CC(Cn2cccn2)C1)c1ccc(Oc2cnccc2)cc1,4 +neg,val,2518,NEG-C016796,O=C(NC1CC1)C(=O)C(Cc1ccccc1)NC(=O)[C@H]1CCC(=O)N1Cc1ccccc1,[M-H]-,378203,378205,432.19288,40,30.0,O=C(NC1CC1)C(=O)C(Cc1ccccc1)NC(=O)[C@H]1CCC(=O)N1Cc1ccccc1,4 +neg,val,2519,NEG-C016802,O=C(NC1CC1)C1CCCN1C(=O)c1cccc(C(F)(F)F)c1,[M-H]-,130213,130215,325.11694,36,20.0,O=C(NC1CC1)C1CCCN1C(=O)c1cc(C(F)(F)F)ccc1,4 +neg,val,2520,NEG-C016803,O=C(NC1CC1)c1cc2cc(Br)ccc2[nH]1,[M-H]-,22115,22117,276.9982,45,20.0,O=C(NC1CC1)c1cc2c(ccc(Br)c2)[nH]1,7 +neg,val,2521,NEG-C016809,O=C(NC1CCC(F)(F)CC1)N1CCCS(=O)(=O)CC1,[M-H]-,32484,32486,309.10899,22,20.0,O=C(NC1CCC(F)(F)CC1)N1CCCS(=O)(=O)CC1,7 +neg,val,2522,NEG-C016814,O=C(NC1CCC12CCOCC2)c1cccc(OC(F)(F)F)c1,[M-H]-,134112,134114,328.1166,29,20.0,O=C(NC1CCC12CCOCC2)c1cccc(OC(F)(F)F)c1,7 +neg,val,2523,NEG-C016817,O=C(NC1CCCCC1)c1cc(NC(=O)C2CC2)ccc1Cl,[M-H]-,182082,182084,319.12188,31,20.0,O=C(NC1CCCCC1)c1cc(NC(=O)C2CC2)ccc1Cl,5 +neg,val,2524,NEG-C016818,O=C(NC1CCCCC1)c1cc(S(=O)(=O)N2CCOCC2)c[nH]1,[M-H]-,112606,112608,340.13365,23,60.0,O=C(NC1CCCCC1)c1cc(S(=O)(=O)N2CCOCC2)c[nH]1,5 +neg,val,2525,NEG-C016826,O=C(NC1CCN(C(=O)C2NCCOc3ccccc32)CC1)c1ccc(F)cc1,[M-H]-,545318,545320,396.17289,5,30.0,O=C(NC1CCN(C(=O)C2NCCOc3ccccc32)CC1)c1ccc(F)cc1,4 +neg,val,2526,NEG-C016828,O=C(NC1CCN(C(=O)CCc2ccccc2)CC1)c1cc(C2CC2)[nH]c(=O)c1,[M-H]-,547439,547441,392.19797,5,20.0,O=C(NC1CCN(C(=O)CCc2ccccc2)CC1)c1cc(=O)[nH]c(C2CC2)c1,7 +neg,val,2527,NEG-C016835,O=C(NC1CCN(c2cc3c(nn2)CCCC3)CC1)c1cccc(C(F)(F)F)c1,[M-H]-,315255,315257,403.17512,13,20.0,O=C(NC1CCN(c2cc3c(nn2)CCCC3)CC1)c1cccc(C(F)(F)F)c1,4 +neg,val,2528,NEG-C016836,O=C(NC1CCN(c2ccc(C(F)(F)F)cn2)CC1)N1CC=C(c2c[nH]c3ncccc23)CC1,[M-H]-,366338,366340,469.19692,5,20.0,O=C(NC1CCN(c2ncc(C(F)(F)F)cc2)CC1)N1CC=C(c2c[nH]c3c2cccn3)CC1,0 +neg,val,2529,NEG-C016854,O=C(NC1CCc2c(Cl)cccc21)N1CCn2cnnc2C1,[M-H]-,92271,92273,316.09706,6,20.0,O=C(NC1CCc2c1cccc2Cl)N1CCn2cnnc2C1,7 +neg,val,2530,NEG-C016859,O=C(NC1CN(C2CCOCC2)C1)c1cccc(Br)c1,[M-H]-,101775,101777,337.05571,5,30.0,O=C(NC1CN(C2CCOCC2)C1)c1cccc(Br)c1,4 +neg,val,2531,NEG-C016870,O=C(NC1C[C@@H]2C[C@H]1CN2S(=O)(=O)c1ccc2c(c1)CCCC2)c1cccs1,[M-H]-,542574,542576,415.11556,3,20.0,O=C(NC1C[C@@H]2C[C@H]1CN2S(=O)(=O)c1ccc2c(c1)CCCC2)c1cccs1,4 +neg,val,2532,NEG-C016874,O=C(NC1[C@H]2CN(C(=O)c3coc(=O)[nH]3)C[C@@H]12)C1CC2CCC1O2,[M-H]-,139476,139478,332.1252,13,45.0,O=C(NC1[C@H]2CN(C(=O)c3coc(=O)[nH]3)C[C@@H]12)C1CC2CCC1O2,7 +neg,val,2533,NEG-C016882,O=C(NCC(=O)N1CCCC1)c1cc(F)cc2n[nH]nc12,[M-H]-,41775,41777,290.10588,13,45.0,O=C(NCC(=O)N1CCCC1)c1cc(F)cc2n[nH]nc12,6 +neg,val,2534,NEG-C016895,O=C(NCC(F)(F)F)c1ccccc1NC(=O)[C@@H]1C[C@H]1C(=O)O,[M-H]-,59253,59255,329.07547,150,20.0,O=C(NCC(F)(F)F)c1ccccc1NC(=O)[C@@H]1C[C@H]1C(=O)O,7 +neg,val,2535,NEG-C016904,O=C(NCC(O)c1ccc(-c2ccco2)cc1)C1CCOCC1,[M-H]-,222905,222907,314.13978,4,30.0,O=C(NCC(O)c1ccc(-c2ccco2)cc1)C1CCOCC1,3 +neg,val,2536,NEG-C016914,O=C(NCC(O)c1cccc2ccccc12)c1cccc(F)c1,[M-H]-,241437,241439,308.10923,16,60.0,O=C(NCC(O)c1cccc2ccccc12)c1cccc(F)c1,7 +neg,val,2537,NEG-C016916,O=C(NCC(O)c1cccs1)c1cccc(C(F)(F)F)c1,[M-H]-,57793,57795,314.04681,11,20.0,O=C(NCC(O)c1cccs1)c1cccc(C(F)(F)F)c1,7 +neg,val,2538,NEG-C016921,O=C(NCC(c1ccccc1)c1c[nH]c2ccccc12)c1ccco1,[M-H]-,305351,305353,329.12955,7,20.0,O=C(NCC(c1ccccc1)c1c[nH]c2ccccc12)c1ccco1,4 +neg,val,2539,NEG-C016925,O=C(NCC(c1ccco1)c1cccs1)c1ccc(Cl)s1,[M-H]-,83478,83480,335.99252,32,20.0,O=C(NCC(c1ccco1)c1cccs1)c1ccc(Cl)s1,4 +neg,val,2540,NEG-C016939,O=C(NCC1(C(O)c2ccccc2)CC1)c1n[nH]c2c1CCCC2,[M-H]-,480191,480193,324.17175,14,20.0,O=C(NCC1(C(O)c2ccccc2)CC1)c1n[nH]c2c1CCCC2,4 +neg,val,2541,NEG-C016945,O=C(NCC1(N2CCOCC2)CCCCC1)N1CCn2cnnc2C1,[M-H]-,526899,526901,347.2201,6,60.0,O=C(NCC1(N2CCOCC2)CCCCC1)N1CCn2cnnc2C1,4 +neg,val,2542,NEG-C016948,O=C(NCC1(N2CCOCC2)CCSCC1)c1ccc2ncsc2c1,[M-H]-,227934,227936,376.11589,4,20.0,O=C(NCC1(N2CCOCC2)CCSCC1)c1ccc2ncsc2c1,4 +neg,val,2543,NEG-C016953,O=C(NCC1(O)CCCc2sccc21)c1ccc(Cl)s1,[M-H]-,60585,60587,326.00817,15,20.0,O=C(NCC1(O)CCCc2sccc21)c1ccc(Cl)s1,7 +neg,val,2544,NEG-C016968,O=C(NCC1(O)CSCCSC1)c1cc2ccccc2o1,[M-H]-,97835,97837,322.05771,21,30.0,O=C(NCC1(O)CSCCSC1)c1cc2ccccc2o1,7 +neg,val,2545,NEG-C016973,O=C(NCC1(OCCO)CCSCC1)C1CCOCC1,[M-H]-,79737,79739,302.14315,5,60.0,O=C(NCC1(OCCO)CCSCC1)C1CCOCC1,9 +neg,val,2546,NEG-C016977,O=C(NCC1(c2cccs2)CCCC1)Nc1ccccc1,[M-H]-,469093,469095,299.12236,3,20.0,O=C(NCC1(c2cccs2)CCCC1)Nc1ccccc1,0 +neg,val,2547,NEG-C016988,O=C(NCC1CC(=O)N(c2ccccc2)C1)c1ccccc1F,[M-H]-,472392,472394,311.12013,15,20.0,O=C(NCC1CC(=O)N(c2ccccc2)C1)c1ccccc1F,4 +neg,val,2548,NEG-C016994,O=C(NCC1CCCCC1(F)F)N1CCC(c2cnc[nH]2)CC1,[M-H]-,152307,152309,325.18454,6,45.0,O=C(NCC1CCCCC1(F)F)N1CCC(c2cnc[nH]2)CC1,4 +neg,val,2549,NEG-C017000,O=C(NCC1CCCO1)c1c[nH]c2ccccc2c1=O,[M-H]-,513327,513329,271.10882,5,45.0,O=C(NCC1CCCO1)c1c[nH]c2ccccc2c1=O,6 +neg,val,2550,NEG-C017006,O=C(NCC1CCCOC1)c1cnc2ccccc2c1C(F)(F)F,[M-H]-,166505,166507,337.11694,32,20.0,O=C(NCC1CCCOC1)c1c(C(F)(F)F)c2ccccc2nc1,4 +neg,val,2551,NEG-C017009,O=C(NCC1CCN(C2CCSC2)CC1)Nc1cccs1,[M-H]-,112789,112791,324.12098,3,20.0,O=C(NCC1CCN(C2CCSC2)CC1)Nc1cccs1,5 +neg,val,2552,NEG-C017010,O=C(NCC1CCN(CC(F)(F)F)C1)N1CCS(=O)(=O)CC1,[M-H]-,450712,450714,342.11047,21,20.0,O=C(NCC1CCN(CC(F)(F)F)C1)N1CCS(=O)(=O)CC1,7 +neg,val,2553,NEG-C017022,O=C(NCC1COCCO1)c1cccc(Nc2nccs2)c1,[M-H]-,96656,96658,318.09179,17,45.0,O=C(NCC1COCCO1)c1cc(Nc2nccs2)ccc1,4 +neg,val,2554,NEG-C017025,O=C(NCCC(=O)N1CCOCC1)c1c(F)ccc(O)c1F,[M-H]-,509901,509903,313.10054,13,20.0,O=C(NCCC(=O)N1CCOCC1)c1c(F)ccc(O)c1F,4 +neg,val,2555,NEG-C017027,O=C(NCCC(CCO)c1cccs1)c1cc2ccccc2o1,[M-H]-,215488,215490,328.10129,6,30.0,O=C(NCCC(CCO)c1cccs1)c1cc2ccccc2o1,3 +neg,val,2556,NEG-C017036,O=C(NCCC(O)c1ccco1)NCc1ccc(Cl)cc1,[M-H]-,513584,513586,307.08549,15,20.0,O=C(NCCC(O)c1ccco1)NCc1ccc(Cl)cc1,4 +neg,val,2557,NEG-C017038,O=C(NCCC(O)c1ccco1)c1cc(=O)c2ccccc2o1,[M-H]-,466320,466322,312.08775,9,60.0,O=C(NCCC(O)c1ccco1)c1cc(=O)c2ccccc2o1,7 +neg,val,2558,NEG-C017043,O=C(NCCC1(O)CCC1)Nc1cccc2c1CCO2,[M-H]-,105748,105750,275.14012,14,15.0,O=C(NCCC1(O)CCC1)Nc1c2CCOc2ccc1,4 +neg,val,2559,NEG-C017067,O=C(NCCCn1ccnc1)C(c1ccccc1)c1ccccc1,[M-H]-,538898,538900,318.16119,7,20.0,O=C(NCCCn1ccnc1)C(c1ccccc1)c1ccccc1,4 +neg,val,2560,NEG-C017068,O=C(NCCCn1ccnc1)c1ccc(-c2ccccc2)cc1,[M-H]-,479131,479133,304.14554,7,20.0,O=C(NCCCn1ccnc1)c1ccc(-c2ccccc2)cc1,4 +neg,val,2561,NEG-C017070,O=C(NCCCn1ccnc1)c1cnn2c(C(F)(F)F)cc(-c3ccc(Br)cc3)nc12,[M-H]-,275042,275044,491.04483,3,20.0,O=C(NCCCn1ccnc1)c1c2nc(-c3ccc(Br)cc3)cc(C(F)(F)F)n2nc1,1 +neg,val,2562,NEG-C017080,O=C(NCCN1CCN(C(=O)C(F)(F)F)CC1)c1nc(=O)c2ccccc2[nH]1,[M-H]-,170843,170845,396.1289,30,20.0,O=C(NCCN1CCN(C(=O)C(F)(F)F)CC1)c1nc(=O)c2ccccc2[nH]1,4 +neg,val,2563,NEG-C017087,O=C(NCCN1Cc2cc(Cl)ccc2OCC1=O)c1ccoc1,[M-H]-,122563,122565,333.06476,9,30.0,O=C(NCCN1Cc2cc(Cl)ccc2OCC1=O)c1ccoc1,4 +neg,val,2564,NEG-C017097,O=C(NCCNC(=O)c1cnccn1)c1ccc2ccccc2c1,[M-H]-,204629,204631,319.12005,4,20.0,O=C(NCCNC(=O)c1cnccn1)c1ccc2ccccc2c1,7 +neg,val,2565,NEG-C017099,O=C(NCCNc1cc(-n2cccc2)ncn1)C1CCCO1,[M-H]-,103862,103864,300.1466,6,20.0,O=C(NCCNc1cc(-n2cccc2)ncn1)C1CCCO1,15 +neg,val,2566,NEG-C017102,O=C(NCCNc1ccc(-n2cccn2)nn1)C1CCCCC1,[M-H]-,520695,520697,313.17823,35,20.0,O=C(NCCNc1ccc(-n2cccn2)nn1)C1CCCCC1,12 +neg,val,2567,NEG-C017108,O=C(NCCOc1ccccc1)c1ccccc1NC(=O)c1ccccc1C(F)(F)F,[M-H]-,348436,348438,427.1275,18,30.0,O=C(NCCOc1ccccc1)c1ccccc1NC(=O)c1ccccc1C(F)(F)F,7 +neg,val,2568,NEG-C017111,O=C(NCCS(=O)(=O)c1ccc(C(F)(F)F)cn1)c1ccc(Cl)cc1,[M-H]-,83154,83156,391.01365,49,15.0,O=C(NCCS(=O)(=O)c1ncc(C(F)(F)F)cc1)c1ccc(Cl)cc1,3 +neg,val,2569,NEG-C017113,O=C(NCCc1c(C(F)(F)F)[nH]c2ccccc12)[C@H]1CSCN1,[M-H]-,92655,92657,342.08934,17,45.0,O=C(NCCc1c(C(F)(F)F)[nH]c2ccccc12)[C@H]1CSCN1,7 +neg,val,2570,NEG-C017127,O=C(NCCc1c[nH]c2ccccc12)c1cc(-c2ccccn2)nc2ccccc12,[M-H]-,373696,373698,391.15643,3,60.0,O=C(NCCc1c[nH]c2ccccc12)c1cc(-c2ccccn2)nc2ccccc12,4 +neg,val,2571,NEG-C017136,O=C(NCCc1ccc(F)cc1)c1ccc2nnc(C3CC3)n2n1,[M-H]-,164354,164356,324.12661,8,30.0,O=C(NCCc1ccc(F)cc1)c1ccc2nnc(C3CC3)n2n1,7 +neg,val,2572,NEG-C017141,O=C(NCCc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cc2ccccc2s1,[M-H]-,313285,313287,429.09482,12,60.0,O=C(NCCc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cc2ccccc2s1,7 +neg,val,2573,NEG-C017145,O=C(NCCc1cccc(F)c1F)c1cc(=O)[nH]c2c1CCCC2,[M-H]-,209212,209214,331.12636,11,60.0,O=C(NCCc1c(F)c(F)ccc1)c1cc(=O)[nH]c2c1CCCC2,6 +neg,val,2574,NEG-C017159,O=C(NCCc1n[nH]c(=O)[nH]1)[C@@H]1C[C@H]1c1ccccc1,[M-H]-,510073,510075,271.12005,43,20.0,O=C(NCCc1n[nH]c(=O)[nH]1)[C@@H]1C[C@H]1c1ccccc1,7 +neg,val,2575,NEG-C017163,O=C(NCCc1nc2ccccc2[nH]1)C(c1ccccc1)n1cnnn1,[M-H]-,208124,208126,346.14218,24,15.0,O=C(NCCc1nc2ccccc2[nH]1)C(c1ccccc1)n1cnnn1,4 +neg,val,2576,NEG-C017177,O=C(NCCn1cccc1)c1[nH]nc2c1COc1ccccc1-2,[M-H]-,466981,466983,307.12005,18,60.0,O=C(NCCn1cccc1)c1[nH]nc2c1COc1ccccc1-2,7 +neg,val,2577,NEG-C017182,O=C(NCCn1ccnc1)N1CCCC(CO)C1,[M-H]-,32548,32550,251.15135,5,30.0,O=C(NCCn1ccnc1)N1CCCC(CO)C1,3 +neg,val,2578,NEG-C017190,O=C(NCCn1nc(-c2ccc(F)cc2)ccc1=O)c1cccc(Br)c1,[M-H]-,477784,477786,414.02589,15,20.0,O=C(NCCn1nc(-c2ccc(F)cc2)ccc1=O)c1cccc(Br)c1,4 +neg,val,2579,NEG-C017194,O=C(NCCn1nc(C(F)(F)F)cc1C1CC1)c1ccsc1,[M-H]-,61032,61034,328.07369,5,30.0,O=C(NCCn1nc(C(F)(F)F)cc1C1CC1)c1ccsc1,7 +neg,val,2580,NEG-C017196,O=C(NCCn1ncc2c(=O)n(Cc3cccc(Cl)c3)cnc21)c1cc2ccccc2o1,[M-H]-,348039,348041,446.10254,3,20.0,O=C(NCCn1ncc2c(=O)n(Cc3cccc(Cl)c3)cnc21)c1cc2ccccc2o1,0 +neg,val,2581,NEG-C017197,O=C(NCCn1ncc2c(N3CCCCCC3)ncnc21)C1CC(=O)N(c2ccccc2)C1,[M-H]-,549605,549607,446.231,4,20.0,O=C(NCCn1ncc2c(N3CCCCCC3)ncnc21)C1CC(=O)N(c2ccccc2)C1,1 +neg,val,2582,NEG-C017199,O=C(NCCn1nnc2ccccc2c1=O)c1c[nH]c2ccccc12,[M-H]-,202385,202387,332.1153,17,60.0,O=C(NCCn1nnc2ccccc2c1=O)c1c[nH]c2ccccc12,7 +neg,val,2583,NEG-C017211,O=C(NCc1[nH]nc2ccccc12)c1ccc(Br)o1,[M-H]-,35682,35684,317.98836,10,20.0,O=C(NCc1[nH]nc2ccccc12)c1ccc(Br)o1,4 +neg,val,2584,NEG-C017220,O=C(NCc1ccc(-c2ccco2)nc1)c1cccc(C(F)(F)F)c1,[M-H]-,198949,198951,345.08564,11,20.0,O=C(NCc1ccc(-c2ccco2)nc1)c1cccc(C(F)(F)F)c1,7 +neg,val,2585,NEG-C017221,O=C(NCc1ccc(-c2ccoc2)nc1)c1c[nH]c2ccccc12,[M-H]-,240251,240253,316.10915,7,20.0,O=C(NCc1ccc(-c2ccoc2)nc1)c1c[nH]c2ccccc12,7 +neg,val,2586,NEG-C017235,O=C(NCc1ccc(Cl)cc1)c1ccccc1C(=O)NCc1ccc(Cl)cc1,[M-H]-,544453,544455,411.06726,23,30.0,O=C(NCc1ccc(Cl)cc1)c1ccccc1C(=O)NCc1ccc(Cl)cc1,7 +neg,val,2587,NEG-C017237,O=C(NCc1ccc(F)c(Cl)c1)C1CCN(c2nnc3ccccn23)CC1,[M-H]-,248118,248120,386.11894,10,20.0,O=C(NCc1ccc(F)c(Cl)c1)C1CCN(c2nnc3ccccn23)CC1,3 +neg,val,2588,NEG-C017240,O=C(NCc1ccc(F)cc1)C1CCN(C(=O)C2(O)CCCC2)CC1,[M-H]-,266568,266570,347.17764,31,20.0,O=C(NCc1ccc(F)cc1)C1CCN(C(=O)C2(O)CCCC2)CC1,4 +neg,val,2589,NEG-C017264,O=C(NCc1ccc2c(c1)OCO2)C1CCCN(c2nnc3c(Cl)cccn23)C1,[M-H]-,281537,281539,412.11819,5,20.0,O=C(NCc1ccc2c(c1)OCO2)C1CCCN(c2nnc3c(Cl)cccn23)C1,2 +neg,val,2590,NEG-C017280,O=C(NCc1ccccc1)Nc1c(-c2ccccc2)nc2ccccn12,[M-H]-,305580,305582,341.14078,5,30.0,O=C(NCc1ccccc1)Nc1c(-c2ccccc2)nc2ccccn12,5 +neg,val,2591,NEG-C017282,O=C(NCc1ccccc1)c1c[nH]c2ncccc12,[M-H]-,86008,86010,250.09859,6,20.0,O=C(NCc1ccccc1)c1c[nH]c2c1cccn2,4 +neg,val,2592,NEG-C017286,O=C(NCc1ccccc1)c1cnnc(-c2ccccc2)c1,[M-H]-,201994,201996,288.11424,24,20.0,O=C(NCc1ccccc1)c1cc(-c2ccccc2)nnc1,7 +neg,val,2593,NEG-C017295,O=C(NCc1ccccn1)Nc1nnc(-c2ccco2)o1,[M-H]-,506783,506785,284.07891,9,30.0,O=C(NCc1ccccn1)Nc1nnc(-c2ccco2)o1,4 +neg,val,2594,NEG-C017300,O=C(NCc1cccnc1)c1c[nH]c2ccc(Cl)cc2c1=O,[M-H]-,117010,117012,312.05453,22,20.0,O=C(NCc1cccnc1)c1c[nH]c2ccc(Cl)cc2c1=O,5 +neg,val,2595,NEG-C017304,O=C(NCc1cccnc1-n1ccnc1)Nc1cccc(C(=O)NC2CC2)c1,[M-H]-,283601,283603,375.1575,9,20.0,O=C(NCc1c(-n2ccnc2)nccc1)Nc1cccc(C(=O)NC2CC2)c1,4 +neg,val,2596,NEG-C017308,O=C(NCc1ccco1)c1ccc2c(c1)N(Cc1c(F)cccc1Cl)C(=O)CS2,[M-H]-,303249,303251,429.04814,4,20.0,O=C(NCc1ccco1)c1cc2c(cc1)SCC(=O)N2Cc1c(F)cccc1Cl,3 +neg,val,2597,NEG-C017315,O=C(NCc1cccs1)NCc1cccnc1-c1cccnc1,[M-H]-,165401,165403,323.09721,3,60.0,O=C(NCc1cccs1)NCc1cccnc1-c1cccnc1,4 +neg,val,2598,NEG-C017343,O=C(NCc1nc2c(c(=O)[nH]1)COCC2)C1(c2c(F)cccc2F)CCC1,[M-H]-,478750,478752,374.13217,28,30.0,O=C(NCc1nc2c(COCC2)c(=O)[nH]1)C1(c2c(F)cccc2F)CCC1,7 +neg,val,2599,NEG-C017348,O=C(NCc1nc2ccccc2n1CC(=O)N1CCCCC1)c1ccco1,[M-H]-,287790,287792,365.16192,4,30.0,O=C(NCc1nc2ccccc2n1CC(=O)N1CCCCC1)c1ccco1,4 +neg,val,2600,NEG-C017352,O=C(NCc1nccnc1-c1ccsc1)Nc1ccc(C(F)(F)F)cc1,[M-H]-,157859,157861,377.06894,9,60.0,O=C(NCc1nccnc1-c1ccsc1)Nc1ccc(C(F)(F)F)cc1,7 +neg,val,2601,NEG-C017362,O=C(NCc1nnnn1-c1ccc(F)cc1)NC1CCCCC1,[M-H]-,102557,102559,317.15316,8,60.0,O=C(NCc1nnnn1-c1ccc(F)cc1)NC1CCCCC1,7 +neg,val,2602,NEG-C017366,O=C(NCc1nnnn1C1CCCCC1)c1ccccc1Cl,[M-H]-,98485,98487,318.11271,7,60.0,O=C(NCc1nnnn1C1CCCCC1)c1ccccc1Cl,7 +neg,val,2603,NEG-C017388,O=C(NNc1c2ccccc2nc2ccccc12)c1ccc(O)cc1,[M-H]-,274755,274757,328.10915,26,60.0,O=C(NNc1c2ccccc2nc2ccccc12)c1ccc(O)cc1,7 +neg,val,2604,NEG-C017395,O=C(NO)C1(CS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CCOCC1,[M-H]-,251489,251491,424.06271,16,30.0,O=C(NO)C1(CS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CCOCC1,7 +neg,val,2605,NEG-C017402,O=C(NO)c1cnc(NC2(c3cccc(F)c3)CCCCC2)nc1,[M-H]-,174931,174933,329.14193,64,45.0,O=C(NO)c1cnc(NC2(c3cc(F)ccc3)CCCCC2)nc1,4 +neg,val,2606,NEG-C017406,O=C(NOCC1CC1)c1ccc(F)c(F)c1Nc1ccc(I)cc1Cl,[M-H]-,158615,158617,476.96838,19,30.0,O=C(NOCC1CC1)c1c(Nc2c(Cl)cc(I)cc2)c(F)c(F)cc1,7 +neg,val,2607,NEG-C017417,O=C(NS(=O)(=O)C1CCCCC1)c1cn(CC2CC2)nn1,[M-H]-,51604,51606,311.11834,47,20.0,O=C(NS(=O)(=O)C1CCCCC1)c1cn(CC2CC2)nn1,4 +neg,val,2608,NEG-C017423,O=C(NS(=O)(=O)CC1CCCCO1)c1ccc(Cl)o1,[M-H]-,15556,15558,306.02085,9,20.0,O=C(NS(=O)(=O)CC1CCCCO1)c1ccc(Cl)o1,3 +neg,val,2609,NEG-C017435,O=C(NS(=O)(=O)c1ccc2c(c1)CCO2)C1CCN(C(=O)C2CC2)CC1,[M-H]-,530872,530874,377.11767,82,20.0,O=C(NS(=O)(=O)c1cc2c(cc1)OCC2)C1CCN(C(=O)C2CC2)CC1,4 +neg,val,2610,NEG-C017440,O=C(NS(=O)(=O)c1ccsc1)C1CCCC(F)(F)C1,[M-H]-,14240,14242,308.02322,9,45.0,O=C(NS(=O)(=O)c1cscc1)C1CCCC(F)(F)C1,4 +neg,val,2611,NEG-C017448,O=C(N[C@@H](Cc1ccc(O)cc1)C(=O)O)C1CCC(Cn2cnc3ccccc3c2=O)CC1,[M-H]-,378280,378282,448.18779,9,60.0,O=C(N[C@@H](Cc1ccc(O)cc1)C(=O)O)C1CCC(Cn2cnc3ccccc3c2=O)CC1,7 +neg,val,2612,NEG-C017453,O=C(N[C@@H](Cc1ccccc1)C(=O)O)C1CCC(Cn2cnc3ccccc3c2=O)CC1,[M-H]-,378239,378241,432.19288,10,20.0,O=C(N[C@@H](Cc1ccccc1)C(=O)O)C1CCC(Cn2cnc3ccccc3c2=O)CC1,7 +neg,val,2613,NEG-C017465,O=C(N[C@@H]1CC(Cn2cccn2)C[C@H]1O)c1ccc(C2CCC2)nc1,[M-H]-,264932,264934,339.18265,32,20.0,O=C(N[C@@H]1CC(Cn2cccn2)C[C@H]1O)c1cnc(C2CCC2)cc1,4 +neg,val,2614,NEG-C017473,O=C(N[C@@H]1CNCCC[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1,[M-H]-,398011,398013,549.15147,7,30.0,O=C(N[C@@H]1CNCCC[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(C(=O)O)cccc2O)c(O)c1)c1ccc(O)cc1,7 +neg,val,2615,NEG-C017481,O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1)[C@H]1Cc2ccccc2CN1,[M-H]-,554796,554798,587.29068,6,60.0,O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1)[C@H]1Cc2ccccc2CN1,3 +neg,val,2616,NEG-C017486,O=C(N[C@H]1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](Cc2ccc(Cl)cc2)C1)c1ccnc2ccccc12,[M-H]-,408163,408165,618.13885,5,60.0,O=C(N[C@H]1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](Cc2ccc(Cl)cc2)C1)c1ccnc2ccccc12,4 +neg,val,2617,NEG-C017489,O=C(N[C@H]1CN2CCC1CC2)c1cc2cccc(Cl)c2s1,[M-H]-,129653,129655,319.06774,3,20.0,O=C(N[C@H]1CN2CCC1CC2)c1cc2c(s1)c(Cl)ccc2,2 +neg,val,2618,NEG-C017491,O=C(N[C@H]1CS[C@@H](C(=O)O)C1)C1CCN(C(=O)N2CCCC2)CC1,[M-H]-,153625,153627,354.1493,3,60.0,O=C(N[C@H]1CS[C@@H](C(=O)O)C1)C1CCN(C(=O)N2CCCC2)CC1,7 +neg,val,2619,NEG-C017506,O=C(Nc1cc(-c2ccsc2)no1)c1ccc(F)c(F)c1,[M-H]-,80219,80221,305.02018,28,30.0,O=C(Nc1cc(-c2cscc2)no1)c1cc(F)c(F)cc1,15 +neg,val,2620,NEG-C017514,O=C(Nc1cc(C(F)(F)F)ncn1)N1CCN(C2CCC2)CC1,[M-H]-,71183,71185,328.13907,3,20.0,O=C(Nc1ncnc(C(F)(F)F)c1)N1CCN(C2CCC2)CC1,4 +neg,val,2621,NEG-C017518,O=C(Nc1cc(C2CCCC2)[nH]n1)C1CC(=O)N(c2ccccc2)C1,[M-H]-,259869,259871,337.167,20,30.0,O=C(Nc1n[nH]c(C2CCCC2)c1)C1CC(=O)N(c2ccccc2)C1,7 +neg,val,2622,NEG-C017522,O=C(Nc1cc(Cl)cc(Cl)c1)Nc1cc(Cl)cc(Cl)c1,[M-H]-,508625,508627,346.9318,7,20.0,O=C(Nc1cc(Cl)cc(Cl)c1)Nc1cc(Cl)cc(Cl)c1,5 +neg,val,2623,NEG-C017527,O=C(Nc1cc(Cl)cc2c1[nH]c1cnccc12)c1cccnc1,[M-H]-,156012,156014,321.05486,14,45.0,O=C(Nc1cc(Cl)cc2c1[nH]c1c2ccnc1)c1cnccc1,4 +neg,val,2624,NEG-C017529,O=C(Nc1cc(Cl)ccc1Cl)c1c2c(nn1C1CCS(=O)(=O)C1)CCC2,[M-H]-,166023,166025,412.02949,14,30.0,O=C(Nc1c(Cl)ccc(Cl)c1)c1c2CCCc2nn1C1CCS(=O)(=O)C1,4 +neg,val,2625,NEG-C017530,O=C(Nc1cc(Cl)ccc1O)Nc1cc(C(F)(F)F)ccc1Cl,[M-H]-,80422,80424,362.99204,21,60.0,O=C(Nc1c(O)ccc(Cl)c1)Nc1c(Cl)ccc(C(F)(F)F)c1,4 +neg,val,2626,NEG-C017534,O=C(Nc1cc(F)cc(F)c1)N1CCN(c2ncccc2F)CC1,[M-H]-,123232,123234,335.11252,57,20.0,O=C(Nc1cc(F)cc(F)c1)N1CCN(c2c(F)cccn2)CC1,7 +neg,val,2627,NEG-C017553,O=C(Nc1ccc(-n2ccnc2)cc1)c1ccc(-n2cnnc2)cc1,[M-H]-,200968,200970,329.11563,9,20.0,O=C(Nc1ccc(-n2ccnc2)cc1)c1ccc(-n2cnnc2)cc1,7 +neg,val,2628,NEG-C017557,O=C(Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1)c1ccncc1F,[M-H]-,198045,198047,417.05918,51,20.0,O=C(Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1)c1c(F)cncc1,7 +neg,val,2629,NEG-C017563,O=C(Nc1ccc(Br)cc1)c1ccc(Br)c(S(=O)(=O)NCc2ccccc2)c1,[M-H]-,275015,275017,520.91756,4,60.0,O=C(Nc1ccc(Br)cc1)c1cc(S(=O)(=O)NCc2ccccc2)c(Br)cc1,3 +neg,val,2630,NEG-C017566,O=C(Nc1ccc(C(=O)N2CCCCCC2)cc1)C1CCCCC1,[M-H]-,540503,540505,327.2078,29,20.0,O=C(Nc1ccc(C(=O)N2CCCCCC2)cc1)C1CCCCC1,4 +neg,val,2631,NEG-C017583,O=C(Nc1ccc(CC(=O)N2CCCC2)cc1)c1cccc(F)c1,[M-H]-,478894,478896,325.13578,24,20.0,O=C(Nc1ccc(CC(=O)N2CCCC2)cc1)c1cccc(F)c1,7 +neg,val,2632,NEG-C017592,O=C(Nc1ccc(Cl)c(C(=O)O)c1)c1ccc2c(c1)OCO2,[M-H]-,81065,81067,318.01747,9,30.0,O=C(Nc1cc(C(=O)O)c(Cl)cc1)c1cc2c(cc1)OCO2,4 +neg,val,2633,NEG-C017601,O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCNCC2)c1O)Nc1cccc(F)c1Cl,[M-H]-,165998,166000,461.02588,12,20.0,O=C(Nc1c(O)c(S(=O)(=O)N2CCNCC2)c(Cl)cc1)Nc1c(Cl)c(F)ccc1,4 +neg,val,2634,NEG-C017606,O=C(Nc1ccc(Cl)cc1)NC1(C(=O)O)CC1,[M-H]-,11229,11231,253.03854,11,60.0,O=C(Nc1ccc(Cl)cc1)NC1(C(=O)O)CC1,7 +neg,val,2635,NEG-C017624,O=C(Nc1ccc(Cl)cn1)C(Cc1ccccc1)n1cccc1,[M-H]-,203058,203060,324.09091,6,30.0,O=C(Nc1ccc(Cl)cn1)C(Cc1ccccc1)n1cccc1,4 +neg,val,2636,NEG-C017626,O=C(Nc1ccc(Cl)nc1)C(Cc1ccccc1)n1cccc1,[M-H]-,203079,203081,324.09091,8,20.0,O=C(Nc1ccc(Cl)nc1)C(Cc1ccccc1)n1cccc1,7 +neg,val,2637,NEG-C017629,O=C(Nc1ccc(Cn2cncn2)cc1)c1ccc(Br)o1,[M-H]-,55975,55977,344.99926,6,30.0,O=C(Nc1ccc(Cn2cncn2)cc1)c1ccc(Br)o1,5 +neg,val,2638,NEG-C017630,O=C(Nc1ccc(F)c(C(F)(F)F)c1)Nc1nnc(-c2ccncc2)s1,[M-H]-,115654,115656,382.03912,19,60.0,O=C(Nc1cc(C(F)(F)F)c(F)cc1)Nc1nnc(-c2ccncc2)s1,6 +neg,val,2639,NEG-C017632,O=C(Nc1ccc(F)c(F)c1)C1(c2cccs2)CCCC1,[M-H]-,123040,123042,306.07697,11,20.0,O=C(Nc1ccc(F)c(F)c1)C1(c2cccs2)CCCC1,5 +neg,val,2640,NEG-C017634,O=C(Nc1ccc(F)c(F)c1F)NC12CC3CC(CC(C3)C1)C2,[M-H]-,174383,174385,323.13767,12,20.0,O=C(Nc1c(F)c(F)c(F)cc1)NC12CC3CC(CC(C3)C1)C2,4 +neg,val,2641,NEG-C017636,O=C(Nc1ccc(F)cc1)N1CCC(c2nnc(-c3ccco3)s2)CC1,[M-H]-,472446,472448,371.09835,12,20.0,O=C(Nc1ccc(F)cc1)N1CCC(c2nnc(-c3ccco3)s2)CC1,7 +neg,val,2642,NEG-C017642,O=C(Nc1ccc(F)cc1F)[C@H](NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1,[M-H]-,347533,347535,532.07353,6,15.0,O=C(Nc1c(F)cc(F)cc1)[C@H](NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1,7 +neg,val,2643,NEG-C017648,O=C(Nc1ccc(I)cc1)c1cccs1,[M-H]-,20167,20169,327.92986,9,60.0,O=C(Nc1ccc(I)cc1)c1cccs1,7 +neg,val,2644,NEG-C017653,O=C(Nc1ccc(N2CCCCS2(=O)=O)cc1)c1ccccc1C(F)(F)F,[M-H]-,528626,528628,397.08392,12,20.0,O=C(Nc1ccc(N2CCCCS2(=O)=O)cc1)c1ccccc1C(F)(F)F,7 +neg,val,2645,NEG-C017660,O=C(Nc1ccc(Nc2ccccc2)cc1)NC1CCCCC1,[M-H]-,261750,261752,308.17684,4,20.0,O=C(Nc1ccc(Nc2ccccc2)cc1)NC1CCCCC1,0 +neg,val,2646,NEG-C017666,O=C(Nc1ccc(OC(F)F)cc1)C1CCCC1,[M-H]-,43044,43046,254.09981,29,20.0,O=C(Nc1ccc(OC(F)F)cc1)C1CCCC1,7 +neg,val,2647,NEG-C017670,O=C(Nc1ccc(OCC2CCCO2)cc1)c1cccs1,[M-H]-,132587,132589,302.08564,4,20.0,O=C(Nc1ccc(OCC2CCCO2)cc1)c1cccs1,0 +neg,val,2648,NEG-C017671,O=C(Nc1ccc(OCCN2CCCCC2)cc1)C1(n2cnnn2)CCCCC1,[M-H]-,325956,325958,397.23575,7,30.0,O=C(Nc1ccc(OCCN2CCCCC2)cc1)C1(n2cnnn2)CCCCC1,4 +neg,val,2649,NEG-C017679,O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)C1CC1,[M-H]-,127269,127271,315.08089,15,20.0,O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)C1CC1,7 +neg,val,2650,NEG-C017685,O=C(Nc1ccc(SCCN2CCCC2)nn1)c1cccc(F)c1,[M-H]-,175089,175091,345.11908,11,20.0,O=C(Nc1nnc(SCCN2CCCC2)cc1)c1cc(F)ccc1,4 +neg,val,2651,NEG-C017686,O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)ccc1O,[M-H]-,453003,453005,324.97884,10,60.0,O=C(Nc1c(Cl)cc([N+](=O)[O-])cc1)c1c(O)ccc(Cl)c1,15 +neg,val,2652,NEG-C017706,O=C(Nc1ccc2c(c1)COC2=O)c1ccc(OC(F)(F)C(F)C(F)(F)F)cc1,[M-H]-,198183,198185,418.05195,9,60.0,O=C(Nc1cc2c(cc1)C(=O)OC2)c1ccc(OC(F)(F)C(F)C(F)(F)F)cc1,4 +neg,val,2653,NEG-C017729,O=C(Nc1ccc2nc(-c3ccccc3)oc2c1)c1ccccc1,[M-H]-,537081,537083,313.09825,12,60.0,O=C(Nc1ccc2nc(-c3ccccc3)oc2c1)c1ccccc1,4 +neg,val,2654,NEG-C017730,O=C(Nc1ccc2nc(N3CCOCC3)[nH]c2c1)c1cn[nH]c1-c1ccccc1,[M-H]-,486248,486250,387.1575,44,45.0,O=C(Nc1cc2c(cc1)nc(N1CCOCC1)[nH]2)c1c(-c2ccccc2)[nH]nc1,7 +neg,val,2655,NEG-C017736,O=C(Nc1ccc2nsnc2c1)c1coc2ccccc2c1=O,[M-H]-,155585,155587,322.02919,15,60.0,O=C(Nc1ccc2nsnc2c1)c1coc2ccccc2c1=O,7 +neg,val,2656,NEG-C017753,O=C(Nc1cccc(Br)c1)c1cccc(S(=O)(=O)N2CCCCCC2)c1,[M-H]-,254672,254674,435.03835,14,60.0,O=C(Nc1cc(Br)ccc1)c1cc(S(=O)(=O)N2CCCCCC2)ccc1,7 +neg,val,2657,NEG-C017767,O=C(Nc1cccc(Cl)c1)N1CC(n2cnc3ccccc32)C1,[M-H]-,161361,161363,325.08616,12,30.0,O=C(Nc1cccc(Cl)c1)N1CC(n2cnc3ccccc32)C1,4 +neg,val,2658,NEG-C017768,O=C(Nc1cccc(Cl)c1)N1CCC(c2ccsc2)C1,[M-H]-,89392,89394,305.05209,4,20.0,O=C(Nc1cccc(Cl)c1)N1CCC(c2ccsc2)C1,4 +neg,val,2659,NEG-C017770,O=C(Nc1cccc(Cl)c1)NC1(c2nn[nH]n2)CCC1,[M-H]-,25127,25129,291.07666,17,20.0,O=C(Nc1cc(Cl)ccc1)NC1(c2n[nH]nn2)CCC1,4 +neg,val,2660,NEG-C017778,O=C(Nc1cccc(Cn2ccnc2)c1)N1C2CCC1CC2,[M-H]-,180692,180694,295.15643,39,20.0,O=C(Nc1cccc(Cn2ccnc2)c1)N1C2CCC1CC2,4 +neg,val,2661,NEG-C017780,O=C(Nc1cccc(Cn2nc3ccccn3c2=O)c1)N1CCCC(c2cc3ccccc3[nH]2)C1,[M-H]-,391756,391758,465.20445,59,20.0,O=C(Nc1cccc(Cn2nc3ccccn3c2=O)c1)N1CCCC(c2cc3ccccc3[nH]2)C1,4 +neg,val,2662,NEG-C017785,O=C(Nc1cccc(N2CCCC2=O)c1)c1ccc(C(F)(F)F)cc1,[M-H]-,201640,201642,347.10129,26,60.0,O=C(Nc1cccc(N2CCCC2=O)c1)c1ccc(C(F)(F)F)cc1,6 +neg,val,2663,NEG-C017786,O=C(Nc1cccc(N2CCCCC2=O)c1)Nc1ccccc1Cl,[M-H]-,208865,208867,342.10148,6,60.0,O=C(Nc1cccc(N2CCCCC2=O)c1)Nc1ccccc1Cl,7 +neg,val,2664,NEG-C017788,O=C(Nc1cccc(N2CCCS2(=O)=O)c1)c1ccc(Br)o1,[M-H]-,58595,58597,382.97066,27,20.0,O=C(Nc1cccc(N2CCCS2(=O)=O)c1)c1ccc(Br)o1,4 +neg,val,2665,NEG-C017793,O=C(Nc1cccc(NCc2ccncc2)c1)c1ccccc1Cl,[M-H]-,240905,240907,336.09091,6,30.0,O=C(Nc1cccc(NCc2ccncc2)c1)c1ccccc1Cl,4 +neg,val,2666,NEG-C017800,O=C(Nc1cccc(OCc2cn3ccccc3n2)c1)C1CCCC1,[M-H]-,284782,284784,334.1561,9,45.0,O=C(Nc1cc(OCc2cn3ccccc3n2)ccc1)C1CCCC1,4 +neg,val,2667,NEG-C017802,O=C(Nc1cccc([N+](=O)[O-])c1)c1cccc(S(=O)(=O)N2CCCCCC2)c1,[M-H]-,256579,256581,402.11292,16,45.0,O=C(Nc1cc([N+](=O)[O-])ccc1)c1cc(S(=O)(=O)N2CCCCCC2)ccc1,7 +neg,val,2668,NEG-C017826,O=C(Nc1ccccc1)c1ccc(Cl)c(NC(=O)C2CCCC2)c1,[M-H]-,248225,248227,341.10623,5,20.0,O=C(Nc1ccccc1)c1ccc(Cl)c(NC(=O)C2CCCC2)c1,5 +neg,val,2669,NEG-C017832,O=C(Nc1ccccc1)c1cccc(C(=O)Nc2ccc3nncn3c2)c1,[M-H]-,274913,274915,356.1153,31,60.0,O=C(Nc1ccccc1)c1cc(C(=O)Nc2cn3cnnc3cc2)ccc1,7 +neg,val,2670,NEG-C017845,O=C(Nc1ccccc1C(=O)NCc1ccco1)c1cccs1,[M-H]-,159679,159681,325.06524,13,20.0,O=C(Nc1ccccc1C(=O)NCc1ccco1)c1cccs1,7 +neg,val,2671,NEG-C017857,O=C(Nc1ccccc1Cl)N1CCN(c2cnn3cnnc3c2)CC1,[M-H]-,462081,462083,356.10321,12,15.0,O=C(Nc1ccccc1Cl)N1CCN(c2cc3nncn3nc2)CC1,7 +neg,val,2672,NEG-C017862,O=C(Nc1ccccc1NC(=O)C1CCCCC1)C1CCCCC1,[M-H]-,540532,540534,327.2078,9,60.0,O=C(Nc1ccccc1NC(=O)C1CCCCC1)C1CCCCC1,7 +neg,val,2673,NEG-C017863,O=C(Nc1ccccc1NC(=O)c1cccnc1)c1cccnc1,[M-H]-,200609,200611,317.1044,14,60.0,O=C(Nc1ccccc1NC(=O)c1cccnc1)c1cccnc1,7 +neg,val,2674,NEG-C017865,O=C(Nc1ccccc1NC(=O)c1ccncc1)c1ccncc1,[M-H]-,200573,200575,317.1044,21,20.0,O=C(Nc1ccccc1NC(=O)c1ccncc1)c1ccncc1,7 +neg,val,2675,NEG-C017866,O=C(Nc1ccccc1O)c1cccc(Oc2cnccn2)c1,[M-H]-,521746,521748,306.08841,38,45.0,O=C(Nc1ccccc1O)c1cc(Oc2nccnc2)ccc1,7 +neg,val,2676,NEG-C017872,O=C(Nc1cccn2nnnc12)c1cc2ccccc2c(=O)s1,[M-H]-,115690,115692,322.04042,4,20.0,O=C(Nc1cccn2nnnc12)c1cc2ccccc2c(=O)s1,3 +neg,val,2677,NEG-C017873,O=C(Nc1cccnc1)C1CC(c2ccc(F)cc2)=NO1,[M-H]-,83711,83713,284.08408,11,30.0,O=C(Nc1cnccc1)C1CC(c2ccc(F)cc2)=NO1,4 +neg,val,2678,NEG-C017874,O=C(Nc1cccnc1)N1CCC(Cc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)CC1,[M-H]-,364414,364416,455.17003,8,60.0,O=C(Nc1cnccc1)N1CCC(Cc2cc(Oc3ncc(C(F)(F)F)cc3)ccc2)CC1,7 +neg,val,2679,NEG-C017879,O=C(Nc1cccnc1)c1cc(C(=O)c2c(F)cccc2Br)c[nH]1,[M-H]-,155825,155827,385.99459,25,45.0,O=C(Nc1cnccc1)c1cc(C(=O)c2c(F)cccc2Br)c[nH]1,4 +neg,val,2680,NEG-C017883,O=C(Nc1cccnc1)c1cccc(S(=O)(=O)N2CCCCC2)c1,[M-H]-,175912,175914,344.10744,28,60.0,O=C(Nc1cnccc1)c1cc(S(=O)(=O)N2CCCCC2)ccc1,7 +neg,val,2681,NEG-C017884,O=C(Nc1cccnc1)c1cccs1,[M-H]-,8545,8547,203.02846,8,30.0,O=C(Nc1cnccc1)c1cccs1,4 +neg,val,2682,NEG-C017906,O=C(Nc1ccncc1)N1CCCCC1c1ccccc1,[M-H]-,175176,175178,280.14554,20,30.0,O=C(Nc1ccncc1)N1CCCCC1c1ccccc1,4 +neg,val,2683,NEG-C017921,O=C(Nc1cnc(-c2cccc(Cl)c2)nc1)C1CCCC1,[M-H]-,125452,125454,300.09091,43,20.0,O=C(Nc1cnc(-c2cccc(Cl)c2)nc1)C1CCCC1,5 +neg,val,2684,NEG-C017923,O=C(Nc1cnc(-c2ccccc2)nc1)c1ccc(Br)o1,[M-H]-,80888,80890,341.98836,9,20.0,O=C(Nc1cnc(-c2ccccc2)nc1)c1ccc(Br)o1,7 +neg,val,2685,NEG-C017934,O=C(Nc1cnc2c(c1)COCC2)c1cccc(C2CCOC2)c1,[M-H]-,252505,252507,323.14012,14,60.0,O=C(Nc1cc2c(CCOC2)nc1)c1cccc(C2CCOC2)c1,4 +neg,val,2686,NEG-C017948,O=C(Nc1cnn(CC(F)(F)F)c1)N[C@H]1c2ccccc2C[C@H]1O,[M-H]-,89907,89909,339.10743,10,60.0,O=C(Nc1cn(CC(F)(F)F)nc1)N[C@H]1c2ccccc2C[C@H]1O,7 +neg,val,2687,NEG-C017952,O=C(Nc1cnn(CC2CCOCC2)c1)c1ccc2c(c1)OCO2,[M-H]-,176420,176422,328.13028,30,20.0,O=C(Nc1cnn(CC2CCOCC2)c1)c1ccc2c(c1)OCO2,3 +neg,val,2688,NEG-C017956,O=C(Nc1cnn(Cc2ccncc2)c1)C1CC12CCOC2,[M-H]-,462619,462621,297.1357,39,20.0,O=C(Nc1cn(Cc2ccncc2)nc1)C1CC12CCOC2,4 +neg,val,2689,NEG-C017958,O=C(Nc1cnn(Cc2nnc3n2CCCC3)c1)c1ccnn1CC(F)F,[M-H]-,517573,517575,375.14989,8,60.0,O=C(Nc1cn(Cc2nnc3CCCCn32)nc1)c1ccnn1CC(F)F,7 +neg,val,2690,NEG-C017962,O=C(Nc1nc(-c2cc(Cl)cs2)c(N2CCN(C3CCCCC3)CC2)s1)c1cnc(N2CCC(C(=O)O)CC2)c(Cl)c1,[M-H]-,403139,403141,647.14381,77,20.0,O=C(Nc1nc(-c2cc(Cl)cs2)c(N2CCN(C3CCCCC3)CC2)s1)c1cc(Cl)c(N2CCC(C(=O)O)CC2)nc1,9 +neg,val,2691,NEG-C017963,O=C(Nc1nc(-c2ccc(Br)cc2)cs1)c1ccco1,[M-H]-,80379,80381,346.94954,6,60.0,O=C(Nc1nc(-c2ccc(Br)cc2)cs1)c1ccco1,5 +neg,val,2692,NEG-C017967,O=C(Nc1nc(-c2ccc(F)cc2)ns1)c1ccn(C(F)F)n1,[M-H]-,54319,54321,338.03289,54,20.0,O=C(Nc1nc(-c2ccc(F)cc2)ns1)c1nn(C(F)F)cc1,7 +neg,val,2693,NEG-C017969,O=C(Nc1nc(-c2ccc(O)c(O)c2)c(-c2ccccc2)s1)c1ccc(O)c(O)c1,[M-H]-,328385,328387,419.07072,13,20.0,O=C(Nc1nc(-c2cc(O)c(O)cc2)c(-c2ccccc2)s1)c1cc(O)c(O)cc1,4 +neg,val,2694,NEG-C017975,O=C(Nc1nc(-c2ccccc2)ns1)c1ccccc1Cl,[M-H]-,81039,81041,314.01603,9,45.0,O=C(Nc1nc(-c2ccccc2)ns1)c1ccccc1Cl,7 +neg,val,2695,NEG-C017983,O=C(Nc1nc(CC(=O)N2CCN(c3cccc(Cl)c3)CC2)cs1)c1ccco1,[M-H]-,279262,279264,429.07936,80,20.0,O=C(Nc1nc(CC(=O)N2CCN(c3cccc(Cl)c3)CC2)cs1)c1ccco1,5 +neg,val,2696,NEG-C017985,O=C(Nc1nc(CCC(=O)N2CCN(c3ccccc3)CC2)cs1)c1ccc(F)cc1,[M-H]-,352177,352179,437.1453,11,20.0,O=C(Nc1nc(CCC(=O)N2CCN(c3ccccc3)CC2)cs1)c1ccc(F)cc1,3 +neg,val,2697,NEG-C017997,O=C(Nc1nc2c(s1)COc1ccccc1-2)c1ccccc1Cl,[M-H]-,521478,521480,341.0157,9,45.0,O=C(Nc1nc2c(s1)COc1ccccc1-2)c1ccccc1Cl,5 +neg,val,2698,NEG-C018001,O=C(Nc1nc2ccc3scnc3c2s1)c1ccc2ccccc2c1,[M-H]-,477517,477519,360.02708,62,20.0,O=C(Nc1nc2c(s1)c1c(cc2)scn1)c1cc2ccccc2cc1,7 +neg,val,2699,NEG-C018002,O=C(Nc1nc2ccccc2[nH]1)c1cccc(-n2cccc2)c1,[M-H]-,200485,200487,301.10949,3,20.0,O=C(Nc1nc2ccccc2[nH]1)c1cc(-n2cccc2)ccc1,1 +neg,val,2700,NEG-C018010,O=C(Nc1ncc(Cc2cccc(F)c2)s1)N1CCOCC1,[M-H]-,513306,513308,320.08745,16,45.0,O=C(Nc1ncc(Cc2cc(F)ccc2)s1)N1CCOCC1,4 +neg,val,2701,NEG-C018012,O=C(Nc1ncc(Cl)cc1Cl)c1oc(C2CC2)nc1C(F)F,[M-H]-,54543,54545,345.99671,43,20.0,O=C(Nc1c(Cl)cc(Cl)cn1)c1c(C(F)F)nc(C2CC2)o1,4 +neg,val,2702,NEG-C018018,O=C(Nc1nccs1)C1CC(=O)N(c2cccc(Cl)c2)C1,[M-H]-,57284,57286,320.0266,13,20.0,O=C(Nc1nccs1)C1CC(=O)N(c2cccc(Cl)c2)C1,7 +neg,val,2703,NEG-C018019,O=C(Nc1nccs1)c1c(O)c2cc(Cl)ccc2oc1=O,[M-H]-,54046,54048,320.97423,15,60.0,O=C(Nc1nccs1)c1c(O)c2cc(Cl)ccc2oc1=O,7 +neg,val,2704,NEG-C018023,O=C(Nc1nccs1)c1ccc(OCCc2ccccc2)cc1,[M-H]-,203956,203958,323.08597,5,20.0,O=C(Nc1nccs1)c1ccc(OCCc2ccccc2)cc1,2 +neg,val,2705,NEG-C018029,O=C(Nc1nnc(C(F)(F)F)s1)N1CCC(CO)CC1,[M-H]-,3145,3147,309.06385,19,20.0,O=C(Nc1nnc(C(F)(F)F)s1)N1CCC(CO)CC1,7 +neg,val,2706,NEG-C018030,O=C(Nc1nnc(C2CCCCC2)s1)c1ccc(Cl)cc1,[M-H]-,92187,92189,320.06299,21,20.0,O=C(Nc1nnc(C2CCCCC2)s1)c1ccc(Cl)cc1,4 +neg,val,2707,NEG-C018032,O=C(Nc1nnc(C2CCOCC2)s1)N1Cc2ccccc2C1,[M-H]-,135500,135502,329.10777,6,20.0,O=C(Nc1nnc(C2CCOCC2)s1)N1Cc2ccccc2C1,2 +neg,val,2708,NEG-C018033,O=C(Nc1nnc(C2CCOCC2)s1)N[C@@H]1C[C@H]1c1c(F)cccc1F,[M-H]-,467782,467784,379.10458,28,30.0,O=C(Nc1nnc(C2CCOCC2)s1)N[C@@H]1C[C@H]1c1c(F)cccc1F,15 +neg,val,2709,NEG-C018038,O=C(Nc1nnc(S(=O)(=O)Cc2ccccc2F)s1)c1ccc(Cl)cc1Cl,[M-H]-,115719,115721,443.94519,42,20.0,O=C(Nc1nnc(S(=O)(=O)Cc2ccccc2F)s1)c1ccc(Cl)cc1Cl,6 +neg,val,2710,NEG-C018046,O=C(Nc1onc2c1CCCC2)c1ccc(-c2ccccc2)cc1,[M-H]-,481859,481861,317.12955,10,20.0,O=C(Nc1onc2c1CCCC2)c1ccc(-c2ccccc2)cc1,4 +neg,val,2711,NEG-C018054,O=C(O)/C(=C/c1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12)c1ccccc1,[M-H]-,198154,198156,373.99924,7,20.0,O=C(O)/C(=C/c1c(C(=O)O)[nH]c2c1c(Cl)cc(Cl)c2)c1ccccc1,4 +neg,val,2712,NEG-C018070,O=C(O)/C=C/c1ccc(O)c(O)c1/C(=C\c1ccc(O)c(O)c1)C(=O)O,[M-H]-,201113,201115,357.06159,11,15.0,O=C(O)/C=C/c1c(/C(=C\c2cc(O)c(O)cc2)C(=O)O)c(O)c(O)cc1,4 +neg,val,2713,NEG-C018072,O=C(O)/C=C/c1ccc(O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1,[M-H]-,101753,101755,341.08781,80,20.0,O=C(O)/C=C/c1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)cc1,4 +neg,val,2714,NEG-C018079,O=C(O)/C=C\C(=O)O,[M-H]-,556780,556782,115.00368,11,20.0,O=C(O)/C=C\C(=O)O,2 +neg,val,2715,NEG-C018083,O=C(O)C(=O)Cc1ccccc1,[M-H]-,445897,445899,163.04007,5,20.0,O=C(O)C(=O)Cc1ccccc1,3 +neg,val,2716,NEG-C018090,O=C(O)C(CNS(=O)(=O)N1CCCC1)Cc1ccc(Cl)cc1,[M-H]-,454856,454858,345.06813,31,60.0,O=C(O)C(CNS(=O)(=O)N1CCCC1)Cc1ccc(Cl)cc1,7 +neg,val,2717,NEG-C018092,O=C(O)C(Cc1c[nH]c2ccccc12)NCC1CCCCC1,[M-H]-,230636,230638,299.1765,8,20.0,O=C(O)C(Cc1c[nH]c2ccccc12)NCC1CCCCC1,7 +neg,val,2718,NEG-C018097,O=C(O)C(Cc1ccccc1)CN(O)C(=O)Cc1ccccc1,[M-H]-,215601,215603,312.12413,30,15.0,O=C(O)C(Cc1ccccc1)CN(O)C(=O)Cc1ccccc1,7 +neg,val,2719,NEG-C018105,O=C(O)C(F)(F)c1cccc(Cl)c1,[M-H]-,502227,502229,204.98734,6,20.0,O=C(O)C(F)(F)c1cc(Cl)ccc1,5 +neg,val,2720,NEG-C018113,O=C(O)C(O)=Cc1ccc(O)cc1,[M-H]-,445938,445940,179.03498,9,15.0,O=C(O)C(O)=Cc1ccc(O)cc1,3 +neg,val,2721,NEG-C018117,O=C(O)C(O)CC1CCCCC1,[M-H]-,443226,443228,171.10267,12,45.0,O=C(O)C(O)CC1CCCCC1,7 +neg,val,2722,NEG-C018119,O=C(O)C(O)Cc1c(F)cccc1Cl,[M-H]-,445032,445034,217.00732,22,20.0,O=C(O)C(O)Cc1c(F)cccc1Cl,7 +neg,val,2723,NEG-C018122,O=C(O)C(O)Cc1cccc(C(F)(F)F)c1,[M-H]-,9053,9055,233.0431,15,30.0,O=C(O)C(O)Cc1cc(C(F)(F)F)ccc1,7 +neg,val,2724,NEG-C018124,O=C(O)C(O)Cc1ccccc1,[M-H]-,439751,439753,165.05572,15,20.0,O=C(O)C(O)Cc1ccccc1,4 +neg,val,2725,NEG-C018160,O=C(O)C1(NS(=O)(=O)c2ccc(Cl)s2)CCCC1,[M-H]-,2450,2452,307.98235,7,30.0,O=C(O)C1(NS(=O)(=O)c2ccc(Cl)s2)CCCC1,4 +neg,val,2726,NEG-C018164,O=C(O)C1(O)CCCN(S(=O)(=O)c2ccccc2Cl)C1,[M-H]-,26396,26398,318.02085,25,20.0,O=C(O)C1(O)CCCN(S(=O)(=O)c2ccccc2Cl)C1,7 +neg,val,2727,NEG-C018168,O=C(O)C1(O)C[C@@H](O)C(O)[C@H](O)C1,[M-H]-,431833,431835,191.05611,14,60.0,O=C(O)C1(O)C[C@@H](O)C(O)[C@H](O)C1,9 +neg,val,2728,NEG-C018181,O=C(O)C1(c2cccc(C(F)(F)F)c2)CCOCC1,[M-H]-,40070,40072,273.0744,12,15.0,O=C(O)C1(c2cc(C(F)(F)F)ccc2)CCOCC1,7 +neg,val,2729,NEG-C018186,O=C(O)C1(c2ccccc2O)CC1,[M-H]-,782,784,177.05572,4,20.0,O=C(O)C1(c2ccccc2O)CC1,2 +neg,val,2730,NEG-C018194,O=C(O)C12CN(Cc3ccccc3)CC1(C(F)(F)F)C2,[M-H]-,61160,61162,284.09039,13,30.0,O=C(O)C12CN(Cc3ccccc3)CC1(C(F)(F)F)C2,4 +neg,val,2731,NEG-C018199,O=C(O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1C=C[C@]2(O)CO,[M-H]-,149952,149954,389.10894,39,30.0,O=C(O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1C=C[C@]2(O)CO,4 +neg,val,2732,NEG-C018220,O=C(O)C1C2CCCC2CN1S(=O)(=O)c1cccc(Cl)c1F,[M-H]-,62932,62934,346.03216,7,30.0,O=C(O)C1C2CCCC2CN1S(=O)(=O)c1c(F)c(Cl)ccc1,7 +neg,val,2733,NEG-C018221,O=C(O)C1C2CS(=O)(=O)CC21,[M-H]-,430830,430832,175.00705,5,60.0,O=C(O)C1C2CS(=O)(=O)CC21,4 +neg,val,2734,NEG-C018227,O=C(O)C1CC(=O)N(Cc2ccc(Cl)cc2)C1,[M-H]-,449257,449259,252.0433,25,20.0,O=C(O)C1CC(=O)N(Cc2ccc(Cl)cc2)C1,11 +neg,val,2735,NEG-C018237,O=C(O)C1CC(=O)N(c2ccc(Cl)cc2)C1,[M-H]-,10299,10301,238.02765,11,20.0,O=C(O)C1CC(=O)N(c2ccc(Cl)cc2)C1,7 +neg,val,2736,NEG-C018242,O=C(O)C1CC(=O)N(c2ccc3c(c2)CCC3)C1,[M-H]-,64788,64790,244.09792,13,20.0,O=C(O)C1CC(=O)N(c2cc3c(cc2)CCC3)C1,7 +neg,val,2737,NEG-C018247,O=C(O)C1CC(=O)N(c2ccccc2Cl)C1,[M-H]-,10309,10311,238.02765,22,20.0,O=C(O)C1CC(=O)N(c2ccccc2Cl)C1,7 +neg,val,2738,NEG-C018254,O=C(O)C1CC(O)CN1C(=O)c1ccc(F)cc1,[M-H]-,449357,449359,252.06776,12,20.0,O=C(O)C1CC(O)CN1C(=O)c1ccc(F)cc1,7 +neg,val,2739,NEG-C018265,O=C(O)C1CC1C(=O)NC1CCc2c(Cl)cccc21,[M-H]-,60610,60612,278.05894,20,30.0,O=C(O)C1CC1C(=O)NC1CCc2c1cccc2Cl,7 +neg,val,2740,NEG-C018274,O=C(O)C1CC=CCC1C(=O)Nc1ccc(N2CCCC2=O)cc1,[M-H]-,217884,217886,327.13503,16,60.0,O=C(O)C1CC=CCC1C(=O)Nc1ccc(N2CCCC2=O)cc1,7 +neg,val,2741,NEG-C018280,O=C(O)C1CCC(NC(=O)C2CC=CC2)C1,[M-H]-,30822,30824,222.11357,16,20.0,O=C(O)C1CCC(NC(=O)C2CC=CC2)C1,7 +neg,val,2742,NEG-C018285,O=C(O)C1CCCC(C(=O)NCC2(CO)CC2)C1,[M-H]-,52537,52539,254.13978,14,20.0,O=C(O)C1CCCC(C(=O)NCC2(CO)CC2)C1,7 +neg,val,2743,NEG-C018296,O=C(O)C1CCCCN1C(=O)C1CCCO1,[M-H]-,18344,18346,226.10848,5,60.0,O=C(O)C1CCCCN1C(=O)C1CCCO1,7 +neg,val,2744,NEG-C018303,O=C(O)C1CCCCN1Cc1ccc(F)cc1,[M-H]-,45269,45271,236.10923,5,60.0,O=C(O)C1CCCCN1Cc1ccc(F)cc1,4 +neg,val,2745,NEG-C018304,O=C(O)C1CCCCN1Cc1cn(Cc2ccccc2)nn1,[M-H]-,519112,519114,299.15135,10,20.0,O=C(O)C1CCCCN1Cc1cn(Cc2ccccc2)nn1,3 +neg,val,2746,NEG-C018327,O=C(O)C1CCCN(C(=O)c2cnn(C(F)F)c2)C1,[M-H]-,14204,14206,272.08522,40,20.0,O=C(O)C1CCCN(C(=O)c2cn(C(F)F)nc2)C1,4 +neg,val,2747,NEG-C018336,O=C(O)C1CCCN(c2ncnc3sccc23)C1,[M-H]-,25510,25512,262.06557,4,60.0,O=C(O)C1CCCN(c2c3ccsc3ncn2)C1,7 +neg,val,2748,NEG-C018341,O=C(O)C1CCCN1C(=O)Nc1ccccc1,[M-H]-,450075,450077,233.09317,9,60.0,O=C(O)C1CCCN1C(=O)Nc1ccccc1,4 +neg,val,2749,NEG-C018346,O=C(O)C1CCCN1C(=O)c1ccccc1O,[M-H]-,449633,449635,234.07718,25,20.0,O=C(O)C1CCCN1C(=O)c1ccccc1O,7 +neg,val,2750,NEG-C018348,O=C(O)C1CCCN1Cc1nc2c(F)cccc2[nH]1,[M-H]-,451451,451453,262.09973,22,60.0,O=C(O)C1CCCN1Cc1nc2c(cccc2F)[nH]1,7 +neg,val,2751,NEG-C018350,O=C(O)C1CCCN1S(=O)(=O)c1cccc(C(F)(F)F)c1,[M-H]-,23681,23683,322.03664,16,30.0,O=C(O)C1CCCN1S(=O)(=O)c1cccc(C(F)(F)F)c1,7 +neg,val,2752,NEG-C018361,O=C(O)C1CCN(C(=O)CSc2ccc3nnc(C(F)(F)F)n3n2)CC1,[M-H]-,453927,453929,388.06967,65,20.0,O=C(O)C1CCN(C(=O)CSc2nn3c(C(F)(F)F)nnc3cc2)CC1,4 +neg,val,2753,NEG-C018365,O=C(O)C1CCN(C(=O)c2cc(Cl)ccc2F)CC1,[M-H]-,39412,39414,284.04952,9,20.0,O=C(O)C1CCN(C(=O)c2c(F)ccc(Cl)c2)CC1,5 +neg,val,2754,NEG-C018367,O=C(O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1,[M-H]-,41346,41348,266.05894,12,20.0,O=C(O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1,6 +neg,val,2755,NEG-C018369,O=C(O)C1CCN(C(=O)c2ccc(NC(=O)C3CCCOC3)cc2)CC1,[M-H]-,264477,264479,359.16125,38,20.0,O=C(O)C1CCN(C(=O)c2ccc(NC(=O)C3CCCOC3)cc2)CC1,7 +neg,val,2756,NEG-C018370,O=C(O)C1CCN(C(=O)c2ccc(Oc3ccccc3)o2)CC1,[M-H]-,523433,523435,314.1034,11,20.0,O=C(O)C1CCN(C(=O)c2ccc(Oc3ccccc3)o2)CC1,4 +neg,val,2757,NEG-C018395,O=C(O)C1CCN1S(=O)(=O)c1cc2ccccc2o1,[M-H]-,449130,449132,280.02852,32,20.0,O=C(O)C1CCN1S(=O)(=O)c1cc2ccccc2o1,4 +neg,val,2758,NEG-C018415,O=C(O)C1CCn2cncc2C1,[M-H]-,434862,434864,165.06695,5,20.0,O=C(O)C1CCn2cncc2C1,7 +neg,val,2759,NEG-C018419,O=C(O)C1CN(C(=O)OCc2ccccc2)CCO1,[M-H]-,44700,44702,264.08775,11,30.0,O=C(O)C1CN(C(=O)OCc2ccccc2)CCO1,7 +neg,val,2760,NEG-C018422,O=C(O)C1CN(S(=O)(=O)c2c[nH]c3ncccc23)CCC1(F)F,[M-H]-,451246,451248,344.05221,32,30.0,O=C(O)C1CN(S(=O)(=O)c2c[nH]c3c2cccn3)CCC1(F)F,7 +neg,val,2761,NEG-C018440,O=C(O)C1CSC(Cc2ccccc2F)C(=O)N1,[M-H]-,23970,23972,268.04492,19,60.0,O=C(O)C1CSC(Cc2ccccc2F)C(=O)N1,7 +neg,val,2762,NEG-C018443,O=C(O)C1Cc2cc(Cl)ccc2O1,[M-H]-,559619,559621,197.0011,11,30.0,O=C(O)C1Cc2c(ccc(Cl)c2)O1,7 +neg,val,2763,NEG-C018445,O=C(O)C1Cc2ccc(OC(F)F)cc2O1,[M-H]-,447554,447556,229.03179,27,60.0,O=C(O)C1Cc2c(cc(OC(F)F)cc2)O1,7 +neg,val,2764,NEG-C018457,O=C(O)CC(CNC(=O)Cc1c[nH]c2ccccc12)c1ccc(Cl)cc1,[M-H]-,279199,279201,369.10114,23,20.0,O=C(O)CC(CNC(=O)Cc1c[nH]c2ccccc12)c1ccc(Cl)cc1,4 +neg,val,2765,NEG-C018458,O=C(O)CC(CNC(=O)OCc1ccccc1)c1ccc(Cl)cc1,[M-H]-,209133,209135,346.08516,30,15.0,O=C(O)CC(CNC(=O)OCc1ccccc1)c1ccc(Cl)cc1,7 +neg,val,2766,NEG-C018460,O=C(O)CC(NC(=O)C1CCCC1)c1ccccn1,[M-H]-,71558,71560,261.12447,15,60.0,O=C(O)CC(NC(=O)C1CCCC1)c1ccccn1,7 +neg,val,2767,NEG-C018464,O=C(O)CC(NC(=O)c1ccncc1)c1ccc(F)cc1F,[M-H]-,83495,83497,305.07432,6,60.0,O=C(O)CC(NC(=O)c1ccncc1)c1c(F)cc(F)cc1,7 +neg,val,2768,NEG-C018476,O=C(O)CC1(NC(=O)c2cccc(C(F)(F)F)c2)CCC1,[M-H]-,453942,453944,300.0853,10,30.0,O=C(O)CC1(NC(=O)c2cc(C(F)(F)F)ccc2)CCC1,7 +neg,val,2769,NEG-C018488,O=C(O)CC1CC(c2ccccc2)=NO1,[M-H]-,12236,12238,204.06662,19,15.0,O=C(O)CC1CC(c2ccccc2)=NO1,4 +neg,val,2770,NEG-C018489,O=C(O)CC1CCC(=O)N1,[M-H]-,501016,501018,142.05097,3,20.0,O=C(O)CC1CCC(=O)N1,0 +neg,val,2771,NEG-C018493,O=C(O)CC1CCC2(CC1)CCN(c1cc(OC(F)(F)F)ccc1Cl)CC2,[M-H]-,261172,261174,404.12458,3,20.0,O=C(O)CC1CCC2(CC1)CCN(c1c(Cl)ccc(OC(F)(F)F)c1)CC2,1 +neg,val,2772,NEG-C018494,O=C(O)CC1CCCC(=O)N1,[M-H]-,431435,431437,156.06662,12,20.0,O=C(O)CC1CCCC(=O)N1,4 +neg,val,2773,NEG-C018498,O=C(O)CC1CCCCN1S(=O)(=O)c1ccc(Cl)cc1,[M-H]-,507742,507744,316.04158,24,60.0,O=C(O)CC1CCCCN1S(=O)(=O)c1ccc(Cl)cc1,4 +neg,val,2774,NEG-C018505,O=C(O)CC1CCCN1C(=O)Cc1ccsc1,[M-H]-,28415,28417,252.06999,8,15.0,O=C(O)CC1CCCN1C(=O)Cc1cscc1,4 +neg,val,2775,NEG-C018508,O=C(O)CC1CCCS(=O)(=O)C1,[M-H]-,431825,431827,191.03835,17,20.0,O=C(O)CC1CCCS(=O)(=O)C1,7 +neg,val,2776,NEG-C018513,O=C(O)CC1CCN(C(=O)CCc2ccsc2)CC1,[M-H]-,74603,74605,280.10129,51,20.0,O=C(O)CC1CCN(C(=O)CCc2cscc2)CC1,4 +neg,val,2777,NEG-C018514,O=C(O)CC1CCN(C(=O)Cc2cccs2)CC1,[M-H]-,47718,47720,266.08564,10,20.0,O=C(O)CC1CCN(C(=O)Cc2cccs2)CC1,4 +neg,val,2778,NEG-C018519,O=C(O)CC1CN(C(=O)c2cc3ccccc3[nH]2)CCO1,[M-H]-,93642,93644,287.10373,7,60.0,O=C(O)CC1CN(C(=O)c2cc3ccccc3[nH]2)CCO1,7 +neg,val,2779,NEG-C018522,O=C(O)CC1COCCN1C(=O)C1OCCc2ccccc21,[M-H]-,140952,140954,304.11905,17,30.0,O=C(O)CC1COCCN1C(=O)C1OCCc2ccccc21,7 +neg,val,2780,NEG-C018526,O=C(O)CC1COCCN1C(=O)c1cccs1,[M-H]-,15167,15169,254.04925,7,60.0,O=C(O)CC1COCCN1C(=O)c1cccs1,4 +neg,val,2781,NEG-C018528,O=C(O)CC1COCCN1S(=O)(=O)c1ccccc1,[M-H]-,450382,450384,284.05982,24,60.0,O=C(O)CC1COCCN1S(=O)(=O)c1ccccc1,4 +neg,val,2782,NEG-C018531,O=C(O)CC1CSc2ccccc2O1,[M-H]-,885,887,209.02779,4,20.0,O=C(O)CC1CSc2ccccc2O1,4 +neg,val,2783,NEG-C018533,O=C(O)CC1OCc2cc(Cl)ccc21,[M-H]-,8951,8953,211.01675,12,15.0,O=C(O)CC1OCc2c1ccc(Cl)c2,3 +neg,val,2784,NEG-C018538,O=C(O)CCC(=O)N1CCc2[nH]cnc2C1c1cccc2[nH]ccc12,[M-H]-,529310,529312,337.13061,3,60.0,O=C(O)CCC(=O)N1CCc2c(nc[nH]2)C1c1c2cc[nH]c2ccc1,4 +neg,val,2785,NEG-C018541,O=C(O)CCC(=O)Nc1ccc(Br)c2cccnc12,[M-H]-,36363,36365,320.98803,16,20.0,O=C(O)CCC(=O)Nc1ccc(Br)c2cccnc12,4 +neg,val,2786,NEG-C018542,O=C(O)CCC(=O)Nc1ccc(Br)cn1,[M-H]-,445943,445945,270.97238,5,15.0,O=C(O)CCC(=O)Nc1ncc(Br)cc1,4 +neg,val,2787,NEG-C018561,O=C(O)CCC1C(=O)Nc2ccccc21,[M-H]-,12027,12029,204.06662,19,20.0,O=C(O)CCC1C(=O)Nc2ccccc21,4 +neg,val,2788,NEG-C018578,O=C(O)CCCC(=O)C(=O)O,[M-H]-,430837,430839,159.0299,13,20.0,O=C(O)CCCC(=O)C(=O)O,4 +neg,val,2789,NEG-C018587,O=C(O)CCCCCCCC(=O)O,[M-H]-,443231,443233,187.09758,8,60.0,O=C(O)CCCCCCCC(=O)O,15 +neg,val,2790,NEG-C018604,O=C(O)CCCCNC(=O)C1CCc2ncncc2C1,[M-H]-,73631,73633,276.13537,8,45.0,O=C(O)CCCCNC(=O)C1CCc2ncncc2C1,7 +neg,val,2791,NEG-C018612,O=C(O)CCCN1CCOC(c2ccc(OC(F)F)cc2)C1,[M-H]-,102207,102209,314.12094,16,45.0,O=C(O)CCCN1CCOC(c2ccc(OC(F)F)cc2)C1,7 +neg,val,2792,NEG-C018614,O=C(O)CCCNC(=O)c1ccc2c(c1)CCC(=O)N2,[M-H]-,66649,66651,275.10373,12,20.0,O=C(O)CCCNC(=O)c1cc2c(cc1)NC(=O)CC2,7 +neg,val,2793,NEG-C018625,O=C(O)CCN(CC1CCCO1)C(=O)c1cnn2cccc(Cl)c12,[M-H]-,133382,133384,350.09131,10,30.0,O=C(O)CCN(CC1CCCO1)C(=O)c1c2c(Cl)cccn2nc1,4 +neg,val,2794,NEG-C018635,O=C(O)CCN1c2ccccc2Sc2ccccc21,[M-H]-,86354,86356,270.05942,5,20.0,O=C(O)CCN1c2ccccc2Sc2ccccc21,4 +neg,val,2795,NEG-C018642,O=C(O)CCNC(=O)c1ccc2c(c1)OCC(=O)N2,[M-H]-,24560,24562,263.06734,24,30.0,O=C(O)CCNC(=O)c1cc2c(cc1)NC(=O)CO2,4 +neg,val,2796,NEG-C018650,O=C(O)CCSC(SCCc1ccccc1)c1ccc(/C=C/c2ccnc3cc(Cl)ccc23)cc1,[M-H]-,401850,401852,518.10207,14,20.0,O=C(O)CCSC(SCCc1ccccc1)c1ccc(/C=C/c2c3ccc(Cl)cc3ncc2)cc1,4 +neg,val,2797,NEG-C018660,O=C(O)CCc1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12,[M-H]-,450926,450928,299.98359,52,20.0,O=C(O)CCc1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12,4 +neg,val,2798,NEG-C018673,O=C(O)CCc1cccc(O)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,[M-H]-,514529,514531,343.10346,44,20.0,O=C(O)CCc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)ccc1,7 +neg,val,2799,NEG-C018681,O=C(O)CCc1nc2cc(C(F)(F)F)ccc2s1,[M-H]-,19973,19975,274.01551,6,60.0,O=C(O)CCc1nc2c(ccc(C(F)(F)F)c2)s1,7 +neg,val,2800,NEG-C018688,O=C(O)CCn1c(=O)oc2ccccc21,[M-H]-,9983,9985,206.04588,55,20.0,O=C(O)CCn1c(=O)oc2ccccc21,7 +neg,val,2801,NEG-C018694,O=C(O)CCn1ccc2cc(Cl)ccc21,[M-H]-,10261,10263,222.03273,9,15.0,O=C(O)CCn1ccc2cc(Cl)ccc21,4 +neg,val,2802,NEG-C018699,O=C(O)CCn1ccnc1,[M-H]-,430376,430378,139.0513,4,15.0,O=C(O)CCn1ccnc1,3 +neg,val,2803,NEG-C018709,O=C(O)CN(CC(=O)O)c1ccccc1OCCOc1ccccc1N(CC(=O)O)CC(=O)O,[M-H]-,337385,337387,475.13582,48,30.0,O=C(O)CN(CC(=O)O)c1ccccc1OCCOc1ccccc1N(CC(=O)O)CC(=O)O,7 +neg,val,2804,NEG-C018711,O=C(O)CN(CC1CC1)C(=O)Cn1ccc(=O)[nH]c1=O,[M-H]-,27916,27918,280.0939,97,20.0,O=C(O)CN(CC1CC1)C(=O)Cn1ccc(=O)[nH]c1=O,4 +neg,val,2805,NEG-C018712,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,[M-H]-,5332,5334,291.08339,10,60.0,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,8 +neg,val,2806,NEG-C018722,O=C(O)CN1C(=O)Cc2ccccc21,[M-H]-,9789,9791,190.05097,13,30.0,O=C(O)CN1C(=O)Cc2ccccc21,4 +neg,val,2807,NEG-C018728,O=C(O)CN1CCC(c2ccccc2)NC1=O,[M-H]-,449929,449931,233.09317,17,30.0,O=C(O)CN1CCC(c2ccccc2)NC1=O,3 +neg,val,2808,NEG-C018732,O=C(O)CN1N=C(C(F)(F)F)CC1=O,[M-H]-,429634,429636,209.01795,23,60.0,O=C(O)CN1N=C(C(F)(F)F)CC1=O,7 +neg,val,2809,NEG-C018738,O=C(O)CNC(=O)C1CCCC1,[M-H]-,501653,501655,170.08227,15,20.0,O=C(O)CNC(=O)C1CCCC1,3 +neg,val,2810,NEG-C018740,O=C(O)CNC(=O)C1CCOCC1,[M-H]-,436020,436022,186.07718,11,20.0,O=C(O)CNC(=O)C1CCOCC1,4 +neg,val,2811,NEG-C018744,O=C(O)CNC(=O)CNC(=O)c1ccc(F)cc1,[M-H]-,11531,11533,253.06301,84,20.0,O=C(O)CNC(=O)CNC(=O)c1ccc(F)cc1,4 +neg,val,2812,NEG-C018749,O=C(O)CNC(=O)NC1CCCCC1,[M-H]-,559266,559268,199.10882,15,20.0,O=C(O)CNC(=O)NC1CCCCC1,7 +neg,val,2813,NEG-C018753,O=C(O)CNC(=O)[C@@H]1CCCN1,[M-H]-,431730,431732,171.07752,7,20.0,O=C(O)CNC(=O)[C@@H]1CCCN1,5 +neg,val,2814,NEG-C018754,O=C(O)CNC(=O)c1c(-c2ccccc2)oc2ccc(OCc3ccccc3)cc12,[M-H]-,362114,362116,400.11905,32,20.0,O=C(O)CNC(=O)c1c(-c2ccccc2)oc2c1cc(OCc1ccccc1)cc2,4 +neg,val,2815,NEG-C018755,O=C(O)CNC(=O)c1c(=O)cc(CCc2ccccc2)n2[nH]cnc12,[M-H]-,165318,165320,339.10988,52,20.0,O=C(O)CNC(=O)c1c2nc[nH]n2c(CCc2ccccc2)cc1=O,12 +neg,val,2816,NEG-C018759,O=C(O)CNC(=O)c1c(O)c2ccccc2n(OCC2CC2)c1=O,[M-H]-,127757,127759,331.09356,33,20.0,O=C(O)CNC(=O)c1c(O)c2ccccc2n(OCC2CC2)c1=O,4 +neg,val,2817,NEG-C018771,O=C(O)CNC(=O)c1cccc(F)c1,[M-H]-,559962,559964,196.04155,22,30.0,O=C(O)CNC(=O)c1cc(F)ccc1,4 +neg,val,2818,NEG-C018777,O=C(O)CNC(=O)c1cccnc1,[M-H]-,438337,438339,179.04622,10,30.0,O=C(O)CNC(=O)c1cnccc1,12 +neg,val,2819,NEG-C018789,O=C(O)CNc1cccc(F)c1,[M-H]-,502300,502302,168.04663,3,20.0,O=C(O)CNc1cc(F)ccc1,4 +neg,val,2820,NEG-C018795,O=C(O)CNc1ncnc2ccccc12,[M-H]-,9285,9287,202.0622,9,20.0,O=C(O)CNc1ncnc2ccccc12,4 +neg,val,2821,NEG-C018796,O=C(O)CNc1ncnc2sc3c(c12)CCCC3,[M-H]-,25502,25504,262.06557,36,60.0,O=C(O)CNc1c2c3c(CCCC3)sc2ncn1,7 +neg,val,2822,NEG-C018800,O=C(O)COCC1CCC(COC(=O)N(c2ccccc2)c2ccc(Cl)cc2)CC1,[M-H]-,355531,355533,430.14267,23,20.0,O=C(O)COCC1CCC(COC(=O)N(c2ccccc2)c2ccc(Cl)cc2)CC1,4 +neg,val,2823,NEG-C018807,O=C(O)COc1ccc(Cl)cc1CO,[M-H]-,446050,446052,215.01166,12,15.0,O=C(O)COc1c(CO)cc(Cl)cc1,4 +neg,val,2824,NEG-C018824,O=C(O)CSc1nnc(-c2ccc(Cl)cc2)o1,[M-H]-,6804,6806,268.97931,17,15.0,O=C(O)CSc1nnc(-c2ccc(Cl)cc2)o1,4 +neg,val,2825,NEG-C018831,O=C(O)C[C@@H](O)C(=O)O,[M-H]-,424746,424748,133.01425,17,20.0,O=C(O)C[C@@H](O)C(=O)O,4 +neg,val,2826,NEG-C018832,O=C(O)C[C@@H]1C(=O)OC2[C@H]3COC(=O)c4cc(O)c(O)c(O)c4-c4c(cc(O)c(O)c4O)C(=O)O[C@@H]2[C@@H](OC(=O)c2cc(O)c(O)c4c2[C@H]1[C@H](O)C(=O)O4)[C@H](OC(=O)c1cc(O)c(O)c(O)c1)O3,[M-H]-,419974,419976,953.09017,23,30.0,O=C(O)C[C@@H]1C(=O)OC2[C@H]3COC(=O)c4cc(O)c(O)c(O)c4-c4c(cc(O)c(O)c4O)C(=O)O[C@@H]2[C@@H](OC(=O)c2cc(O)c(O)c4c2[C@H]1[C@H](O)C(=O)O4)[C@H](OC(=O)c1cc(O)c(O)c(O)c1)O3,4 +neg,val,2827,NEG-C018837,O=C(O)C[C@@H]1COc2cc(O)ccc21,[M-H]-,956,958,193.05063,17,20.0,O=C(O)C[C@@H]1COc2cc(O)ccc21,4 +neg,val,2828,NEG-C018849,O=C(O)C[C@H]1COc2cc(O)ccc21,[M-H]-,951,953,193.05063,15,20.0,O=C(O)C[C@H]1COc2cc(O)ccc21,4 +neg,val,2829,NEG-C018852,O=C(O)Cc1c(/C=C/C(=O)O[C@H](Cc2ccc(O)c(O)c2)C(=O)O)ccc(O)c1O,[M-H]-,537832,537834,417.08272,15,30.0,O=C(O)Cc1c(/C=C/C(=O)O[C@H](Cc2ccc(O)c(O)c2)C(=O)O)ccc(O)c1O,7 +neg,val,2830,NEG-C018859,O=C(O)Cc1cc(=O)n(-c2ccc(F)cc2)[nH]1,[M-H]-,448700,448702,235.05244,3,60.0,O=C(O)Cc1cc(=O)n(-c2ccc(F)cc2)[nH]1,4 +neg,val,2831,NEG-C018862,O=C(O)Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1,[M-H]-,80285,80287,746.65287,3,20.0,O=C(O)Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1,2 +neg,val,2832,NEG-C018865,O=C(O)Cc1cc(O)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,[M-H]-,72813,72815,329.08781,14,20.0,O=C(O)Cc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc(O)c1,4 +neg,val,2833,NEG-C018867,O=C(O)Cc1ccc(=O)[nH]c1,[M-H]-,433375,433377,152.03532,14,20.0,O=C(O)Cc1c[nH]c(=O)cc1,2 +neg,val,2834,NEG-C018868,O=C(O)Cc1ccc(C(F)(F)F)cc1,[M-H]-,444588,444590,203.03254,4,15.0,O=C(O)Cc1ccc(C(F)(F)F)cc1,3 +neg,val,2835,NEG-C018875,O=C(O)Cc1ccc(OCc2ccccc2)c(O)c1,[M-H]-,88783,88785,257.08193,14,20.0,O=C(O)Cc1ccc(OCc2ccccc2)c(O)c1,4 +neg,val,2836,NEG-C018886,O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl,[M-H]-,56144,56146,294.00941,3,60.0,O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl,31 +neg,val,2837,NEG-C018887,O=C(O)Cc1ccccc1O,[M-H]-,438539,438541,151.04007,16,20.0,O=C(O)Cc1ccccc1O,4 +neg,val,2838,NEG-C018890,O=C(O)Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc12,[M-H]-,344874,344876,498.1617,74,20.0,O=C(O)Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc12,4 +neg,val,2839,NEG-C018898,O=C(O)Cc1csc(-c2cccc(C(F)(F)F)c2)n1,[M-H]-,34625,34627,286.01551,16,15.0,O=C(O)Cc1csc(-c2cc(C(F)(F)F)ccc2)n1,4 +neg,val,2840,NEG-C018904,O=C(O)Cn1[nH]c2ccccc2c1=O,[M-H]-,445698,445700,191.04622,18,60.0,O=C(O)Cn1[nH]c2ccccc2c1=O,7 +neg,val,2841,NEG-C018908,O=C(O)Cn1c(C(F)(F)F)nc2ccccc21,[M-H]-,6839,6841,243.03869,14,20.0,O=C(O)Cn1c(C(F)(F)F)nc2ccccc21,7 +neg,val,2842,NEG-C018924,O=C(O)Cn1ccc(=O)c2ccccc21,[M-H]-,21056,21058,202.05097,10,60.0,O=C(O)Cn1ccc(=O)c2ccccc21,4 +neg,val,2843,NEG-C018948,O=C(O)Cn1nc(C(F)(F)F)c(Cl)c1C1CC1,[M-H]-,445029,445031,267.01536,35,15.0,O=C(O)Cn1nc(C(F)(F)F)c(Cl)c1C1CC1,7 +neg,val,2844,NEG-C018950,O=C(O)Cn1nc(C(F)(F)F)c2c1CCCC2,[M-H]-,1242,1244,247.06999,21,20.0,O=C(O)Cn1nc(C(F)(F)F)c2c1CCCC2,7 +neg,val,2845,NEG-C018958,O=C(O)Cn1nnnc1C1CC1,[M-H]-,430799,430801,167.05745,11,15.0,O=C(O)Cn1nnnc1C1CC1,4 +neg,val,2846,NEG-C018963,O=C(O)[C@@H](Cc1ccccc1)Nc1cc(-c2ccc(OCc3ccccc3)cc2)ncn1,[M-H]-,383898,383900,424.16667,11,30.0,O=C(O)[C@@H](Cc1ccccc1)Nc1ncnc(-c2ccc(OCc3ccccc3)cc2)c1,4 +neg,val,2847,NEG-C018970,O=C(O)[C@@H]1CCC(=O)N1C(=O)OCc1ccccc1,[M-H]-,40839,40841,262.0721,38,30.0,O=C(O)[C@@H]1CCC(=O)N1C(=O)OCc1ccccc1,4 +neg,val,2848,NEG-C018974,O=C(O)[C@@H]1CCCN(C(=O)OCc2ccccc2)N1,[M-H]-,45704,45706,263.10373,12,20.0,O=C(O)[C@@H]1CCCN(C(=O)OCc2ccccc2)N1,4 +neg,val,2849,NEG-C018983,O=C(O)[C@@H]1CNC(=O)N1C(=O)OCc1ccccc1,[M-H]-,24568,24570,263.06734,4,20.0,O=C(O)[C@@H]1CNC(=O)N1C(=O)OCc1ccccc1,4 +neg,val,2850,NEG-C018985,O=C(O)[C@@H]1C[C@@H]1c1nc(C(F)(F)F)no1,[M-H]-,432459,432461,221.01795,55,20.0,O=C(O)[C@@H]1C[C@@H]1c1nc(C(F)(F)F)no1,7 +neg,val,2851,NEG-C019002,O=C(O)[C@H](Cc1c[nH]c2ccccc12)N1C(=O)c2ccccc2C1=O,[M-H]-,239506,239508,333.08808,6,60.0,O=C(O)[C@H](Cc1c[nH]c2ccccc12)N1C(=O)c2ccccc2C1=O,4 +neg,val,2852,NEG-C019018,O=C(O)[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO,[M-H]-,33814,33816,357.10385,13,20.0,O=C(O)[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO,4 +neg,val,2853,NEG-C019019,O=C(O)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,[M-H]-,432008,432010,225.06159,40,20.0,O=C(O)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,7 +neg,val,2854,NEG-C019027,O=C(O)[C@H]1CCCN1C(=O)C1SCCc2sccc21,[M-H]-,507595,507597,296.04206,21,60.0,O=C(O)[C@H]1CCCN1C(=O)C1SCCc2c1ccs2,7 +neg,val,2855,NEG-C019039,O=C(O)[C@H]1C[C@@H](O)CN1,[M-H]-,427885,427887,130.05097,17,20.0,O=C(O)[C@H]1C[C@@H](O)CN1,4 +neg,val,2856,NEG-C019043,O=C(O)[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O,[M-H]-,428629,428631,193.03538,26,20.0,O=C(O)[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O,4 +neg,val,2857,NEG-C019052,O=C(O)[C@H]1O[C@@H](Oc2cc(O)c3c(=O)cc(-c4ccc(O)c(O)c4)oc3c2)[C@H](O)[C@@H](O)[C@@H]1O,[M-H]-,305973,305975,461.07255,71,60.0,O=C(O)[C@H]1O[C@@H](Oc2cc(O)c3c(=O)cc(-c4cc(O)c(O)cc4)oc3c2)[C@H](O)[C@@H](O)[C@@H]1O,15 +neg,val,2858,NEG-C019053,O=C(O)[C@H]1O[C@@H](Oc2cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@@H](O)[C@@H]1O,[M-H]-,305872,305874,445.07763,75,20.0,O=C(O)[C@H]1O[C@@H](Oc2cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@@H](O)[C@@H]1O,12 +neg,val,2859,NEG-C019055,O=C(O)[C@H]1O[C@@H](Oc2cc3oc(-c4ccc(O)cc4)cc(=O)c3c(O)c2O)[C@H](O)[C@@H](O)[C@@H]1O,[M-H]-,305946,305948,461.07255,4,20.0,O=C(O)[C@H]1O[C@@H](Oc2c(O)c(O)c3c(=O)cc(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@@H](O)[C@@H]1O,4 +neg,val,2860,NEG-C019057,O=C(O)[C@H]1[C@@H](O)CCN1C(=O)OCc1ccccc1,[M-H]-,44711,44713,264.08775,21,30.0,O=C(O)[C@H]1[C@@H](O)CCN1C(=O)OCc1ccccc1,7 +neg,val,2861,NEG-C019075,O=C(O)c1c(F)cccc1-n1cccn1,[M-H]-,6928,6930,205.04188,16,20.0,O=C(O)c1c(-n2cccn2)cccc1F,4 +neg,val,2862,NEG-C019079,O=C(O)c1c(O)cc(=O)n2c1CCC2,[M-H]-,446639,446641,194.04588,11,30.0,O=C(O)c1c2CCCn2c(=O)cc1O,4 +neg,val,2863,NEG-C019084,O=C(O)c1c[nH]c(=O)c2ccccc12,[M-H]-,7326,7328,188.03532,23,20.0,O=C(O)c1c[nH]c(=O)c2ccccc12,4 +neg,val,2864,NEG-C019089,O=C(O)c1c[nH]c2c(ccc3cccnc32)c1=O,[M-H]-,54356,54358,239.04622,9,20.0,O=C(O)c1c[nH]c2c(ccc3cccnc32)c1=O,4 +neg,val,2865,NEG-C019092,O=C(O)c1c[nH]c2cc(Cl)c(-c3ccc(C4(O)CCC4)cc3)cc12,[M-H]-,241063,241065,340.07459,5,45.0,O=C(O)c1c[nH]c2cc(Cl)c(-c3ccc(C4(O)CCC4)cc3)cc12,4 +neg,val,2866,NEG-C019100,O=C(O)c1c[nH]c2cccnc12,[M-H]-,437431,437433,161.03565,13,20.0,O=C(O)c1c[nH]c2cccnc12,7 +neg,val,2867,NEG-C019106,O=C(O)c1c[nH]ncc1=O,[M-H]-,427295,427297,139.01492,13,30.0,O=C(O)c1c[nH]ncc1=O,7 +neg,val,2868,NEG-C019109,O=C(O)c1cc(-c2cc(C(=O)O)c3ccccc3n2)nc2ccccc12,[M-H]-,273528,273530,343.07243,20,20.0,O=C(O)c1cc(-c2nc3ccccc3c(C(=O)O)c2)nc2ccccc12,17 +neg,val,2869,NEG-C019110,O=C(O)c1cc(-c2cc(F)ccc2F)no1,[M-H]-,6214,6216,224.01647,19,20.0,O=C(O)c1cc(-c2c(F)ccc(F)c2)no1,7 +neg,val,2870,NEG-C019119,O=C(O)c1cc(-c2ccccc2)n[nH]1,[M-H]-,8040,8042,187.0513,9,15.0,O=C(O)c1cc(-c2ccccc2)n[nH]1,4 +neg,val,2871,NEG-C019126,O=C(O)c1cc(-c2ccccn2)ccc1Cl,[M-H]-,34562,34564,232.01708,8,20.0,O=C(O)c1c(Cl)ccc(-c2ccccn2)c1,2 +neg,val,2872,NEG-C019131,O=C(O)c1cc(-c2cccs2)[nH]n1,[M-H]-,558746,558748,193.00772,80,20.0,O=C(O)c1n[nH]c(-c2cccs2)c1,7 +neg,val,2873,NEG-C019133,O=C(O)c1cc(-n2ccnc2)ccc1O,[M-H]-,8356,8358,203.04622,23,20.0,O=C(O)c1c(O)ccc(-n2ccnc2)c1,4 +neg,val,2874,NEG-C019138,O=C(O)c1cc(=O)c2ccc(Cl)cc2o1,[M-H]-,447389,447391,222.98036,12,15.0,O=C(O)c1cc(=O)c2c(cc(Cl)cc2)o1,4 +neg,val,2875,NEG-C019144,O=C(O)c1cc(=O)n(-c2ccccc2)[nH]1,[M-H]-,8397,8399,203.04622,9,20.0,O=C(O)c1cc(=O)n(-c2ccccc2)[nH]1,4 +neg,val,2876,NEG-C019154,O=C(O)c1cc(C(F)(F)F)ns1,[M-H]-,427074,427076,195.96856,6,60.0,O=C(O)c1cc(C(F)(F)F)ns1,4 +neg,val,2877,NEG-C019161,O=C(O)c1cc(C2CCN(C(=O)C3CC3)CC2)[nH]n1,[M-H]-,46945,46947,262.11971,9,30.0,O=C(O)c1n[nH]c(C2CCN(C(=O)C3CC3)CC2)c1,7 +neg,val,2878,NEG-C019164,O=C(O)c1cc(Cl)c(Cl)cc1C(=O)N1CCCCC1,[M-H]-,39338,39340,300.01997,31,20.0,O=C(O)c1cc(Cl)c(Cl)cc1C(=O)N1CCCCC1,4 +neg,val,2879,NEG-C019180,O=C(O)c1cc(F)cc(OC(F)F)c1,[M-H]-,436892,436894,205.0118,19,20.0,O=C(O)c1cc(OC(F)F)cc(F)c1,7 +neg,val,2880,NEG-C019198,O=C(O)c1cc(N2CCNC2=O)ccc1F,[M-H]-,9082,9084,223.05244,6,15.0,O=C(O)c1c(F)ccc(N2CCNC2=O)c1,4 +neg,val,2881,NEG-C019202,O=C(O)c1cc(NCc2c(F)c(F)c(C(F)(F)F)c(F)c2F)ccc1O,[M-H]-,115453,115455,382.03197,21,30.0,O=C(O)c1c(O)ccc(NCc2c(F)c(F)c(C(F)(F)F)c(F)c2F)c1,7 +neg,val,2882,NEG-C019206,O=C(O)c1cc(Nc2ccnc(Nc3ccccc3)n2)ccc1O,[M-H]-,522028,522030,321.09931,5,20.0,O=C(O)c1c(O)ccc(Nc2nc(Nc3ccccc3)ncc2)c1,0 +neg,val,2883,NEG-C019211,O=C(O)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O,[M-H]-,115485,115487,283.02481,18,20.0,O=C(O)c1cc2c(C(=O)c3c(cccc3O)C2=O)c(O)c1,15 +neg,val,2884,NEG-C019216,O=C(O)c1cc(O)c2cccc(O)c2c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,[M-H]-,523843,523845,381.08272,28,30.0,O=C(O)c1cc(O)c2cccc(O)c2c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,4 +neg,val,2885,NEG-C019218,O=C(O)c1cc(O)c2ccsc2c1,[M-H]-,444405,444407,192.99649,22,20.0,O=C(O)c1cc(O)c2ccsc2c1,7 +neg,val,2886,NEG-C019221,O=C(O)c1cc(O)cc(O)c1,[M-H]-,433031,433033,153.01933,5,30.0,O=C(O)c1cc(O)cc(O)c1,4 +neg,val,2887,NEG-C019229,O=C(O)c1cc(S(=O)(=O)N(Cc2ccccc2)C2CC2)cs1,[M-H]-,91769,91771,336.03697,60,20.0,O=C(O)c1cc(S(=O)(=O)N(Cc2ccccc2)C2CC2)cs1,7 +neg,val,2888,NEG-C019231,O=C(O)c1cc(S(=O)(=O)N2CCCCC2)cs1,[M-H]-,4085,4087,274.02132,40,20.0,O=C(O)c1cc(S(=O)(=O)N2CCCCC2)cs1,4 +neg,val,2889,NEG-C019243,O=C(O)c1cc2c(Cl)c(N3CCN(S(=O)(=O)c4c(Cl)cccc4Cl)CC3)ccc2o1,[M-H]-,532559,532561,486.96945,15,15.0,O=C(O)c1cc2c(ccc(N3CCN(S(=O)(=O)c4c(Cl)cccc4Cl)CC3)c2Cl)o1,7 +neg,val,2890,NEG-C019251,O=C(O)c1cc2c([nH]c1=O)CCC2,[M-H]-,446520,446522,178.05097,32,20.0,O=C(O)c1cc2c(CCC2)[nH]c1=O,7 +neg,val,2891,NEG-C019260,O=C(O)c1cc2cc[nH]c(=O)c2s1,[M-H]-,437171,437173,193.99174,3,20.0,O=C(O)c1cc2c(s1)c(=O)[nH]cc2,4 +neg,val,2892,NEG-C019265,O=C(O)c1cc2cccc([N+](=O)[O-])c2[nH]1,[M-H]-,444343,444345,205.02548,12,20.0,O=C(O)c1cc2c([nH]1)c([N+](=O)[O-])ccc2,4 +neg,val,2893,NEG-C019270,O=C(O)c1cc2ccccc2n1Cc1ccncc1,[M-H]-,83935,83937,251.0826,21,60.0,O=C(O)c1cc2ccccc2n1Cc1ccncc1,4 +neg,val,2894,NEG-C019286,O=C(O)c1ccc(-c2ccc(Cl)cc2)s1,[M-H]-,19578,19580,236.97825,25,20.0,O=C(O)c1ccc(-c2ccc(Cl)cc2)s1,9 +neg,val,2895,NEG-C019292,O=C(O)c1ccc(-c2ccccn2)[nH]c1=O,[M-H]-,20198,20200,215.04622,16,20.0,O=C(O)c1ccc(-c2ccccn2)[nH]c1=O,4 +neg,val,2896,NEG-C019304,O=C(O)c1ccc(-c2nc(C(=O)c3c(Cl)cccc3C3CC3)n3cccnc23)cc1O,[M-H]-,347588,347590,432.07566,13,20.0,O=C(O)c1c(O)cc(-c2c3ncccn3c(C(=O)c3c(C4CC4)cccc3Cl)n2)cc1,4 +neg,val,2897,NEG-C019312,O=C(O)c1ccc(-n2cnc3ccccc32)nc1,[M-H]-,54938,54940,238.0622,11,60.0,O=C(O)c1cnc(-n2cnc3ccccc32)cc1,7 +neg,val,2898,NEG-C019314,O=C(O)c1ccc(-n2cnnc2)cc1,[M-H]-,559665,559667,188.04655,7,60.0,O=C(O)c1ccc(-n2cnnc2)cc1,7 +neg,val,2899,NEG-C019319,O=C(O)c1ccc(=O)[nH]n1,[M-H]-,427257,427259,139.01492,10,60.0,O=C(O)c1n[nH]c(=O)cc1,4 +neg,val,2900,NEG-C019338,O=C(O)c1ccc(C(=O)NS(=O)(=O)c2ccccc2)s1,[M-H]-,35596,35598,309.98494,27,60.0,O=C(O)c1ccc(C(=O)NS(=O)(=O)c2ccccc2)s1,7 +neg,val,2901,NEG-C019340,O=C(O)c1ccc(C(=O)O)cc1,[M-H]-,437765,437767,165.01933,6,60.0,O=C(O)c1ccc(C(=O)O)cc1,4 +neg,val,2902,NEG-C019341,O=C(O)c1ccc(C(=O)O)o1,[M-H]-,429520,429522,154.9986,4,60.0,O=C(O)c1ccc(C(=O)O)o1,4 +neg,val,2903,NEG-C019347,O=C(O)c1ccc(C(F)(F)F)s1,[M-H]-,500943,500945,194.97331,15,20.0,O=C(O)c1ccc(C(F)(F)F)s1,4 +neg,val,2904,NEG-C019366,O=C(O)c1ccc(Cl)c(NC(=O)c2cccs2)c1,[M-H]-,34609,34611,279.98407,6,60.0,O=C(O)c1cc(NC(=O)c2cccs2)c(Cl)cc1,7 +neg,val,2905,NEG-C019372,O=C(O)c1ccc(Cn2cc(-c3ccc(C(=O)NCc4cccnc4)cc3)nn2)cc1,[M-H]-,348749,348751,412.14151,16,20.0,O=C(O)c1ccc(Cn2cc(-c3ccc(C(=O)NCc4cccnc4)cc3)nn2)cc1,4 +neg,val,2906,NEG-C019373,O=C(O)c1ccc(Cn2cc(Cl)cn2)o1,[M-H]-,444505,444507,225.00724,19,20.0,O=C(O)c1ccc(Cn2cc(Cl)cn2)o1,4 +neg,val,2907,NEG-C019382,O=C(O)c1ccc(F)cc1C(F)(F)F,[M-H]-,436707,436709,207.00747,96,20.0,O=C(O)c1c(C(F)(F)F)cc(F)cc1,7 +neg,val,2908,NEG-C019384,O=C(O)c1ccc(F)s1,[M-H]-,427214,427216,144.9765,10,20.0,O=C(O)c1ccc(F)s1,8 +neg,val,2909,NEG-C019394,O=C(O)c1ccc(NS(=O)(=O)c2cnn(C3CCOC3)c2)cc1,[M-H]-,64418,64420,336.06597,136,20.0,O=C(O)c1ccc(NS(=O)(=O)c2cn(C3CCOC3)nc2)cc1,7 +neg,val,2910,NEG-C019397,O=C(O)c1ccc(Nc2ccnc(Nc3cccc(C(=O)O)c3)n2)cc1,[M-H]-,200752,200754,349.09423,19,60.0,O=C(O)c1ccc(Nc2nc(Nc3cccc(C(=O)O)c3)ncc2)cc1,4 +neg,val,2911,NEG-C019401,O=C(O)c1ccc(Nc2nccc(Nc3cccc(C(=O)O)c3)n2)cc1,[M-H]-,200758,200760,349.09423,13,30.0,O=C(O)c1ccc(Nc2nccc(Nc3cccc(C(=O)O)c3)n2)cc1,4 +neg,val,2912,NEG-C019404,O=C(O)c1ccc(O)c(O)c1O,[M-H]-,433070,433072,169.01425,34,60.0,O=C(O)c1c(O)c(O)c(O)cc1,7 +neg,val,2913,NEG-C019414,O=C(O)c1ccc(OCCNC(=O)c2ccncc2)cc1,[M-H]-,88037,88039,285.08808,25,20.0,O=C(O)c1ccc(OCCNC(=O)c2ccncc2)cc1,7 +neg,val,2914,NEG-C019420,O=C(O)c1ccc(S(=O)(=O)C2CCCC2)cc1,[M-H]-,450146,450148,253.054,15,20.0,O=C(O)c1ccc(S(=O)(=O)C2CCCC2)cc1,7 +neg,val,2915,NEG-C019423,O=C(O)c1ccc(S(=O)(=O)N2CCCC2)cc1,[M-H]-,15197,15199,254.04925,8,20.0,O=C(O)c1ccc(S(=O)(=O)N2CCCC2)cc1,7 +neg,val,2916,NEG-C019432,O=C(O)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1,[M-H]-,36005,36007,309.99463,7,20.0,O=C(O)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1,7 +neg,val,2917,NEG-C019439,O=C(O)c1ccc2c(=O)n3c(nc2c1)CCCCC3,[M-H]-,61619,61621,257.09317,35,20.0,O=C(O)c1cc2c(cc1)c(=O)n1CCCCCc1n2,3 +neg,val,2918,NEG-C019442,O=C(O)c1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21,[M-H]-,302489,302491,375.05103,67,20.0,O=C(O)c1cc2c(cc1)C(=O)OC21c2c(cc(O)cc2)Oc2c1ccc(O)c2,9 +neg,val,2919,NEG-C019443,O=C(O)c1ccc2c(c1)CCCS2(=O)=O,[M-H]-,990,992,225.0227,8,30.0,O=C(O)c1cc2c(cc1)S(=O)(=O)CCC2,7 +neg,val,2920,NEG-C019444,O=C(O)c1ccc2c(c1)CCN2S(=O)(=O)CCC(F)(F)F,[M-H]-,23670,23672,322.03664,35,60.0,O=C(O)c1cc2c(cc1)N(S(=O)(=O)CCC(F)(F)F)CC2,7 +neg,val,2921,NEG-C019445,O=C(O)c1ccc2c(c1)CCN2S(=O)(=O)c1cnc[nH]1,[M-H]-,22724,22726,292.03975,45,20.0,O=C(O)c1cc2c(cc1)N(S(=O)(=O)c1cnc[nH]1)CC2,7 +neg,val,2922,NEG-C019452,O=C(O)c1ccc2cccnc2c1O,[M-H]-,7356,7358,188.03532,9,30.0,O=C(O)c1c(O)c2ncccc2cc1,7 +neg,val,2923,NEG-C019460,O=C(O)c1ccc2nc(C(F)(F)F)cn2c1,[M-H]-,443866,443868,229.02304,37,60.0,O=C(O)c1cn2cc(C(F)(F)F)nc2cc1,7 +neg,val,2924,NEG-C019463,O=C(O)c1ccc2nc(C3CC3)cn2c1,[M-H]-,503561,503563,201.06695,34,20.0,O=C(O)c1cn2cc(C3CC3)nc2cc1,4 +neg,val,2925,NEG-C019484,O=C(O)c1cccc(C(=O)N2CCCC2)n1,[M-H]-,13263,13265,219.07752,8,20.0,O=C(O)c1cccc(C(=O)N2CCCC2)n1,2 +neg,val,2926,NEG-C019490,O=C(O)c1cccc(C(=O)Nc2cccc(C(=O)N3CCCCC3)c2)c1,[M-H]-,282573,282575,351.13503,13,20.0,O=C(O)c1cccc(C(=O)Nc2cccc(C(=O)N3CCCCC3)c2)c1,7 +neg,val,2927,NEG-C019491,O=C(O)c1cccc(C(F)(F)F)c1,[M-H]-,502234,502236,189.01689,15,20.0,O=C(O)c1cc(C(F)(F)F)ccc1,7 +neg,val,2928,NEG-C019492,O=C(O)c1cccc(CCNS(=O)(=O)CC2CC2)c1,[M-H]-,47971,47973,282.08055,23,60.0,O=C(O)c1cccc(CCNS(=O)(=O)CC2CC2)c1,4 +neg,val,2929,NEG-C019501,O=C(O)c1cccc(CNC(=O)c2ccccn2)c1,[M-H]-,453488,453490,255.07752,3,60.0,O=C(O)c1cccc(CNC(=O)c2ccccn2)c1,4 +neg,val,2930,NEG-C019505,O=C(O)c1cccc(CS(=O)(=O)N2CCC(O)C2)c1,[M-H]-,450378,450380,284.05982,31,30.0,O=C(O)c1cccc(CS(=O)(=O)N2CCC(O)C2)c1,7 +neg,val,2931,NEG-C019511,O=C(O)c1cccc(NC(=O)C2CCCO2)c1,[M-H]-,449646,449648,234.07718,12,20.0,O=C(O)c1cc(NC(=O)C2CCCO2)ccc1,7 +neg,val,2932,NEG-C019514,O=C(O)c1cccc(NC(=O)c2cccnc2)c1,[M-H]-,451009,451011,241.06187,10,30.0,O=C(O)c1cc(NC(=O)c2cnccc2)ccc1,7 +neg,val,2933,NEG-C019515,O=C(O)c1cccc(NC(=O)c2ccco2)c1,[M-H]-,506581,506583,230.04588,39,20.0,O=C(O)c1cc(NC(=O)c2ccco2)ccc1,7 +neg,val,2934,NEG-C019520,O=C(O)c1cccc(Nc2ccnc(Nc3ccc(N4CCCCC4)cc3)n2)c1,[M-H]-,336591,336593,388.1779,4,20.0,O=C(O)c1cc(Nc2nc(Nc3ccc(N4CCCCC4)cc3)ncc2)ccc1,4 +neg,val,2935,NEG-C019522,O=C(O)c1cccc(Nc2ccnc(Nc3ccccc3C(=O)O)n2)c1,[M-H]-,200760,200762,349.09423,4,20.0,O=C(O)c1cc(Nc2nc(Nc3ccccc3C(=O)O)ncc2)ccc1,1 +neg,val,2936,NEG-C019528,O=C(O)c1cccc(O)c1OC(F)(F)F,[M-H]-,436931,436933,221.00672,19,60.0,O=C(O)c1c(OC(F)(F)F)c(O)ccc1,4 +neg,val,2937,NEG-C019529,O=C(O)c1cccc(OC(F)F)c1,[M-H]-,558728,558730,187.02122,7,20.0,O=C(O)c1cc(OC(F)F)ccc1,5 +neg,val,2938,NEG-C019537,O=C(O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1,[M-H]-,125242,125244,316.0649,50,20.0,O=C(O)c1cc(S(=O)(=O)N2CCc3ccccc3C2)ccc1,4 +neg,val,2939,NEG-C019538,O=C(O)c1cccc2[nH]c(=O)[nH]c12,[M-H]-,437652,437654,177.03057,10,20.0,O=C(O)c1c2[nH]c(=O)[nH]c2ccc1,7 +neg,val,2940,NEG-C019543,O=C(O)c1cccc2ccncc12,[M-H]-,7162,7164,172.0404,3,20.0,O=C(O)c1c2cnccc2ccc1,2 +neg,val,2941,NEG-C019546,O=C(O)c1cccc2nccn12,[M-H]-,437410,437412,161.03565,6,30.0,O=C(O)c1cccc2nccn12,4 +neg,val,2942,NEG-C019555,O=C(O)c1ccccc1-n1cncn1,[M-H]-,559686,559688,188.04655,27,20.0,O=C(O)c1ccccc1-n1cncn1,4 +neg,val,2943,NEG-C019559,O=C(O)c1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1,[M-H]-,274689,274691,413.0613,8,20.0,O=C(O)c1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1,7 +neg,val,2944,NEG-C019573,O=C(O)c1ccccc1NC(=O)N1CCC(c2ccccc2C(F)(F)F)CC1,[M-H]-,279568,279570,391.1275,7,60.0,O=C(O)c1ccccc1NC(=O)N1CCC(c2ccccc2C(F)(F)F)CC1,7 +neg,val,2945,NEG-C019577,O=C(O)c1ccccc1Nc1cccc(C(F)(F)F)c1,[M-H]-,55432,55434,280.05909,120,20.0,O=C(O)c1ccccc1Nc1cccc(C(F)(F)F)c1,12 +neg,val,2946,NEG-C019586,O=C(O)c1ccccc1S(=O)(=O)N1CCCC1,[M-H]-,15227,15229,254.04925,12,60.0,O=C(O)c1ccccc1S(=O)(=O)N1CCCC1,7 +neg,val,2947,NEG-C019593,O=C(O)c1cccnc1C(=O)O,[M-H]-,432708,432710,166.01458,7,20.0,O=C(O)c1c(C(=O)O)nccc1,3 +neg,val,2948,NEG-C019606,O=C(O)c1ccnc(N2CCCC2CO)c1,[M-H]-,15698,15700,221.09317,12,30.0,O=C(O)c1cc(N2CCCC2CO)ncc1,7 +neg,val,2949,NEG-C019610,O=C(O)c1ccnc(Oc2ccc(F)cc2F)c1,[M-H]-,506449,506451,250.03212,6,15.0,O=C(O)c1cc(Oc2c(F)cc(F)cc2)ncc1,7 +neg,val,2950,NEG-C019624,O=C(O)c1ccoc1S(=O)(=O)c1ccccc1,[M-H]-,504920,504922,251.00197,126,20.0,O=C(O)c1c(S(=O)(=O)c2ccccc2)occ1,4 +neg,val,2951,NEG-C019626,O=C(O)c1cn(-c2cccc(C(F)(F)F)c2)nn1,[M-H]-,6480,6482,256.03393,4,30.0,O=C(O)c1cn(-c2cccc(C(F)(F)F)c2)nn1,3 +neg,val,2952,NEG-C019630,O=C(O)c1cn(CC(=O)N2CCCC2)c2ccccc12,[M-H]-,513334,513336,271.10882,10,20.0,O=C(O)c1cn(CC(=O)N2CCCC2)c2ccccc12,4 +neg,val,2953,NEG-C019637,O=C(O)c1cn[nH]c(=O)c1,[M-H]-,427281,427283,139.01492,3,60.0,O=C(O)c1cc(=O)[nH]nc1,15 +neg,val,2954,NEG-C019640,O=C(O)c1cn[nH]c1-c1ccc(F)c(Cl)c1,[M-H]-,6295,6297,239.00291,3,30.0,O=C(O)c1c(-c2cc(Cl)c(F)cc2)[nH]nc1,4 +neg,val,2955,NEG-C019642,O=C(O)c1cn[nH]c1-c1cccc(Cl)c1,[M-H]-,6695,6697,221.01233,28,20.0,O=C(O)c1c(-c2cc(Cl)ccc2)[nH]nc1,4 +neg,val,2956,NEG-C019645,O=C(O)c1cnc(-c2ccccc2)[nH]1,[M-H]-,8035,8037,187.0513,11,30.0,O=C(O)c1cnc(-c2ccccc2)[nH]1,4 +neg,val,2957,NEG-C019661,O=C(O)c1cnc2c(cnn2C2CCCC2)c1,[M-H]-,25400,25402,230.0935,4,20.0,O=C(O)c1cnc2c(c1)cnn2C1CCCC1,2 +neg,val,2958,NEG-C019662,O=C(O)c1cnc2ccc(F)cc2c1,[M-H]-,447410,447412,190.03098,4,20.0,O=C(O)c1cnc2ccc(F)cc2c1,4 +neg,val,2959,NEG-C019670,O=C(O)c1cnc2ncc(Cl)cn12,[M-H]-,432244,432246,195.99193,3,20.0,O=C(O)c1cnc2ncc(Cl)cn12,0 +neg,val,2960,NEG-C019671,O=C(O)c1cnc2nccn2c1,[M-H]-,432522,432524,162.0309,9,15.0,O=C(O)c1cn2ccnc2nc1,4 +neg,val,2961,NEG-C019672,O=C(O)c1cnc2ncnn2c1C(F)F,[M-H]-,432281,432283,213.02296,33,20.0,O=C(O)c1c(C(F)F)n2ncnc2nc1,7 +neg,val,2962,NEG-C019674,O=C(O)c1cnc[nH]c1=O,[M-H]-,427272,427274,139.01492,11,20.0,O=C(O)c1cnc[nH]c1=O,15 +neg,val,2963,NEG-C019675,O=C(O)c1cncc(-c2ccc(OC(F)(F)F)cc2)n1,[M-H]-,34447,34449,283.0336,12,60.0,O=C(O)c1cncc(-c2ccc(OC(F)(F)F)cc2)n1,7 +neg,val,2964,NEG-C019680,O=C(O)c1cncc(C(F)(F)F)n1,[M-H]-,429389,429391,191.00739,12,60.0,O=C(O)c1cncc(C(F)(F)F)n1,4 +neg,val,2965,NEG-C019682,O=C(O)c1cncc2c(C(F)(F)F)cccc12,[M-H]-,504815,504817,240.02779,13,60.0,O=C(O)c1c2cccc(C(F)(F)F)c2cnc1,7 +neg,val,2966,NEG-C019685,O=C(O)c1cncnc1C1CC1,[M-H]-,438271,438273,163.0513,10,15.0,O=C(O)c1cncnc1C1CC1,7 +neg,val,2967,NEG-C019698,O=C(O)c1cnn(-c2ccncc2)c1,[M-H]-,559677,559679,188.04655,6,20.0,O=C(O)c1cn(-c2ccncc2)nc1,4 +neg,val,2968,NEG-C019708,O=C(O)c1cnn(Cc2cccc(Cl)c2)c1,[M-H]-,20515,20517,235.02798,4,20.0,O=C(O)c1cn(Cc2cc(Cl)ccc2)nc1,3 +neg,val,2969,NEG-C019715,O=C(O)c1cnoc1-c1ccccc1,[M-H]-,7324,7326,188.03532,15,15.0,O=C(O)c1c(-c2ccccc2)onc1,4 +neg,val,2970,NEG-C019725,O=C(O)c1conc1-c1ccc(Cl)cc1,[M-H]-,6351,6353,221.99635,16,60.0,O=C(O)c1conc1-c1ccc(Cl)cc1,4 +neg,val,2971,NEG-C019727,O=C(O)c1csc(-c2ccc(O)cc2)n1,[M-H]-,7476,7478,220.00739,7,15.0,O=C(O)c1csc(-c2ccc(O)cc2)n1,7 +neg,val,2972,NEG-C019731,O=C(O)c1csc(CCNC(=O)c2ccccn2)n1,[M-H]-,22716,22718,276.04484,6,60.0,O=C(O)c1csc(CCNC(=O)c2ccccn2)n1,4 +neg,val,2973,NEG-C019732,O=C(O)c1csc(CCNC(=O)c2ccco2)n1,[M-H]-,10868,10870,265.02885,30,20.0,O=C(O)c1csc(CCNC(=O)c2ccco2)n1,4 +neg,val,2974,NEG-C019733,O=C(O)c1csc(CN2CCCC2Cc2ccc(F)cc2)n1,[M-H]-,130472,130474,319.0922,8,20.0,O=C(O)c1csc(CN2CCCC2Cc2ccc(F)cc2)n1,1 +neg,val,2975,NEG-C019739,O=C(O)c1n[nH]c(=O)c2ccccc12,[M-H]-,559468,559470,189.03057,10,20.0,O=C(O)c1n[nH]c(=O)c2ccccc12,7 +neg,val,2976,NEG-C019746,O=C(O)c1nc(=O)[nH]c(=O)[nH]1,[M-H]-,424632,424634,156.00508,8,20.0,O=C(O)c1nc(=O)[nH]c(=O)[nH]1,6 +neg,val,2977,NEG-C019755,O=C(O)c1ncccc1S(=O)(=O)NC1CCc2ccccc2C1,[M-H]-,127630,127632,331.0758,41,60.0,O=C(O)c1c(S(=O)(=O)NC2CCc3ccccc3C2)cccn1,7 +neg,val,2978,NEG-C019759,O=C(O)c1ncoc1C(F)(F)F,[M-H]-,427104,427106,179.9914,16,20.0,O=C(O)c1c(C(F)(F)F)ocn1,4 +neg,val,2979,NEG-C019762,O=C(O)c1nn(-c2ccc(F)c(F)c2)c2c1CCC2,[M-H]-,36011,36013,263.06376,13,60.0,O=C(O)c1nn(-c2cc(F)c(F)cc2)c2c1CCC2,4 +neg,val,2980,NEG-C019789,O=C(O)c1occc1CN1C(=O)Cc2ccccc21,[M-H]-,56872,56874,256.06153,16,60.0,O=C(O)c1c(CN2C(=O)Cc3ccccc32)cco1,7 +neg,val,2981,NEG-C019792,O=C(O)c1ocnc1C(F)F,[M-H]-,427155,427157,162.00082,16,20.0,O=C(O)c1c(C(F)F)nco1,4 +neg,val,2982,NEG-C019794,O=C(O)c1onc2c1CCCC2,[M-H]-,438979,438981,166.05097,10,20.0,O=C(O)c1c2CCCCc2no1,4 +neg,val,2983,NEG-C019795,O=C(O)c1onc2ccccc12,[M-H]-,437139,437141,162.01967,13,20.0,O=C(O)c1c2ccccc2no1,4 +neg,val,2984,NEG-C019797,O=C(O)c1sc(C2CC2)nc1-c1ccccc1,[M-H]-,37416,37418,244.04377,7,15.0,O=C(O)c1c(-c2ccccc2)nc(C2CC2)s1,4 +neg,val,2985,NEG-C019801,O=C(O)c1sccc1CN1CCCCCC1CO,[M-H]-,452723,452725,268.10129,12,60.0,O=C(O)c1c(CN2CCCCCC2CO)ccs1,4 +neg,val,2986,NEG-C019803,O=C(O)c1sccc1S(=O)(=O)N1CCCc2ccccc21,[M-H]-,59972,59974,322.02132,4,20.0,O=C(O)c1c(S(=O)(=O)N2CCCc3ccccc32)ccs1,2 +neg,val,2987,NEG-C019809,O=C(OC1C=C(CO)C2C(OC3OC(CO)C(O)C(O)C3O)OC=CC12O)c1ccc(O)cc1,[M-H]-,546062,546064,481.13515,47,20.0,O=C(OC1C=C(CO)C2C(OC3OC(CO)C(O)C(O)C3O)OC=CC12O)c1ccc(O)cc1,4 +neg,val,2988,NEG-C019813,O=C(OCC(O)CO)c1ccccc1Nc1ccnc2cc(Cl)ccc12,[M-H]-,242903,242905,371.08041,4,20.0,O=C(OCC(O)CO)c1ccccc1Nc1c2ccc(Cl)cc2ncc1,23 +neg,val,2989,NEG-C019815,O=C(OCC1OC(OC(=O)c2cc(O)c(O)c(O)c2)C(O)C(O)C1O)c1cc(O)c(O)c(O)c1,[M-H]-,283812,283814,483.07803,50,45.0,O=C(OCC1OC(OC(=O)c2cc(O)c(O)c(O)c2)C(O)C(O)C1O)c1cc(O)c(O)c(O)c1,4 +neg,val,2990,NEG-C019816,O=C(OCC1OC(Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)C(O)C(O)C1O)c1cc(O)c(O)c(O)c1,[M-H]-,397776,397778,599.10424,4,20.0,O=C(OCC1OC(Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)C(O)C(O)C1O)c1cc(O)c(O)c(O)c1,4 +neg,val,2991,NEG-C019818,O=C(OCC1OC(Oc2ccc(/C=C\c3cc(O)cc(O)c3)cc2)C(O)C(O)C1O)c1cc(O)c(O)c(O)c1,[M-H]-,391829,391831,541.13515,4,20.0,O=C(OCC1OC(Oc2ccc(/C=C\c3cc(O)cc(O)c3)cc2)C(O)C(O)C1O)c1cc(O)c(O)c(O)c1,7 +neg,val,2992,NEG-C019820,O=C(OCCO)c1ccc(NS(=O)(=O)c2cccc(-c3cc(F)ccc3O)c2)cc1O,[M-H]-,305313,305315,446.07153,101,60.0,O=C(OCCO)c1c(O)cc(NS(=O)(=O)c2cccc(-c3c(O)ccc(F)c3)c2)cc1,4 +neg,val,2993,NEG-C019825,O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1,[M-H]-,283813,283815,483.07803,114,20.0,O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1,4 +neg,val,2994,NEG-C019828,O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1,[M-H]-,391225,391227,635.08899,19,60.0,O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1,5 +neg,val,2995,NEG-C019832,O=C(OC[C@H]1O[C@@H](OC2CCC(=O)c3c(O)ccc(O)c32)[C@H](O)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1,[M-H]-,354186,354188,507.11442,11,20.0,O=C(OC[C@H]1O[C@@H](OC2CCC(=O)c3c(O)ccc(O)c32)[C@H](O)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1,4 +neg,val,2996,NEG-C019854,O=C(O[C@@H]1[C@@H](O)[C@H](Oc2cc(O)c3c(c2)O[C@H](c2ccccc2)CC3=O)O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)O[C@@H]12)c1cc(O)c(O)c(O)c1,[M-H]-,420527,420529,871.13633,10,45.0,O=C(O[C@@H]1[C@@H](O)[C@H](Oc2cc(O)c3c(c2)O[C@H](c2ccccc2)CC3=O)O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)O[C@@H]12)c1cc(O)c(O)c(O)c1,5 +neg,val,2997,NEG-C019856,O=C(O[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1,[M-H]-,46326,46328,315.07216,78,20.0,O=C(O[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1,4 +neg,val,2998,NEG-C019865,O=C(Oc1ccc(Sc2ccc(O)cc2)cc1)c1ccco1,[M-H]-,157078,157080,311.03835,15,60.0,O=C(Oc1ccc(Sc2ccc(O)cc2)cc1)c1ccco1,9 +neg,val,2999,NEG-C019867,O=C(Oc1cccc(NC(=O)c2cccs2)c1)c1ccco1,[M-H]-,116771,116773,312.0336,16,60.0,O=C(Oc1cccc(NC(=O)c2cccs2)c1)c1ccco1,7 +neg,val,3000,NEG-C019872,O=C([C@@H]1C[C@H]2CC[C@@H]1O2)N1CCC(c2n[nH]c(=O)[nH]2)CC1,[M-H]-,75860,75862,291.14626,24,45.0,O=C([C@@H]1C[C@H]2CC[C@@H]1O2)N1CCC(c2n[nH]c(=O)[nH]2)CC1,7 +neg,val,3001,NEG-C019873,O=C([O-])C[n+]1c(-c2cscn2)[nH]c2ccccc21,[M-H]-,35346,35348,258.03427,12,15.0,O=C([O-])C[n+]1c(-c2cscn2)[nH]c2ccccc21,7 +neg,val,3002,NEG-C019874,O=C(c1[nH]nc2c(=O)[nH]cnc12)N(Cc1ccccc1F)C1CC1,[M-H]-,120814,120816,326.10588,150,20.0,O=C(c1c2nc[nH]c(=O)c2n[nH]1)N(Cc1ccccc1F)C1CC1,4 +neg,val,3003,NEG-C019877,O=C(c1c(-c2ccccc2)oc2ccc(O)cc12)N1CCOCC1,[M-H]-,244367,244369,322.10848,16,20.0,O=C(c1c(-c2ccccc2)oc2ccc(O)cc12)N1CCOCC1,8 +neg,val,3004,NEG-C019884,O=C(c1c[nH]c2ccccc12)N1CCCC(Oc2cccnn2)C1,[M-H]-,473042,473044,321.1357,27,20.0,O=C(c1c[nH]c2ccccc12)N1CCCC(Oc2cccnn2)C1,7 +neg,val,3005,NEG-C019919,O=C(c1cc2ccccc2[nH]1)N1CCCC(Oc2cnccn2)C1,[M-H]-,472920,472922,321.1357,4,15.0,O=C(c1cc2ccccc2[nH]1)N1CCCC(Oc2cnccn2)C1,4 +neg,val,3006,NEG-C019933,O=C(c1ccc(Br)cc1)N1CCc2nc[nH]c2C1,[M-H]-,37589,37591,304.0091,7,60.0,O=C(c1ccc(Br)cc1)N1CCc2nc[nH]c2C1,4 +neg,val,3007,NEG-C019940,O=C(c1ccc(Cn2cc(Br)cn2)o1)N1N=C(C(F)F)CC1(O)C(F)F,[M-H]-,55879,55881,436.98779,26,60.0,O=C(c1ccc(Cn2cc(Br)cn2)o1)N1N=C(C(F)F)CC1(O)C(F)F,7 +neg,val,3008,NEG-C019966,O=C(c1ccc2cc[nH]c2c1)N1C[C@H]2C[C@@H]1CC2NS(=O)(=O)c1cccs1,[M-H]-,249583,249585,400.07951,52,60.0,O=C(c1ccc2cc[nH]c2c1)N1C[C@H]2C[C@@H]1CC2NS(=O)(=O)c1cccs1,6 +neg,val,3009,NEG-C019972,O=C(c1ccc[nH]c1=O)N1CCC(Cc2ccc(F)cc2)CC1,[M-H]-,213043,213045,313.13578,13,20.0,O=C(c1ccc[nH]c1=O)N1CCC(Cc2ccc(F)cc2)CC1,3 +neg,val,3010,NEG-C019974,O=C(c1cccc(-c2noc(=O)[nH]2)c1)N1CCC(c2nnc3n2CCC3)CC1,[M-H]-,254454,254456,379.15241,7,60.0,O=C(c1cccc(-c2noc(=O)[nH]2)c1)N1CCC(c2nnc3CCCn32)CC1,7 +neg,val,3011,NEG-C019975,O=C(c1cccc(NS(=O)(=O)c2cccc(F)c2)c1)N1CCN(c2ccccc2)CC1,[M-H]-,491785,491787,438.12932,79,60.0,O=C(c1cccc(NS(=O)(=O)c2cccc(F)c2)c1)N1CCN(c2ccccc2)CC1,5 +neg,val,3012,NEG-C019979,O=C(c1cccc2[nH]ccc12)N1CCCC1c1nc(-c2cccc(Cl)c2)no1,[M-H]-,303975,303977,391.09673,59,20.0,O=C(c1cccc2[nH]ccc12)N1CCCC1c1nc(-c2cccc(Cl)c2)no1,7 +neg,val,3013,NEG-C019983,O=C(c1ccccc1)N1CCCc2cc(NS(=O)(=O)CCOc3ccccc3)ccc21,[M-H]-,365522,365524,435.1384,17,60.0,O=C(c1ccccc1)N1CCCc2c1ccc(NS(=O)(=O)CCOc1ccccc1)c2,7 +neg,val,3014,NEG-C019986,O=C(c1ccccc1)c1c(-c2ccccc2)[nH]c2ccccc2c1=O,[M-H]-,328179,328181,324.103,41,20.0,O=C(c1ccccc1)c1c(-c2ccccc2)[nH]c2ccccc2c1=O,5 +neg,val,3015,NEG-C019994,O=C(c1ccccc1Cl)c1c(O)c2ccccc2oc1=O,[M-H]-,155554,155556,299.01166,4,60.0,O=C(c1ccccc1Cl)c1c(O)c2ccccc2oc1=O,3 +neg,val,3016,NEG-C019998,O=C(c1cccs1)N1CCC(C(=O)O)(C(F)(F)F)C1,[M-H]-,10437,10439,292.02607,33,20.0,O=C(c1cccs1)N1CCC(C(=O)O)(C(F)(F)F)C1,4 +neg,val,3017,NEG-C020000,O=C(c1ccn[nH]1)N1CCN(c2ncc(Cl)cc2Cl)CC1,[M-H]-,39323,39325,324.04244,7,60.0,O=C(c1ccn[nH]1)N1CCN(c2c(Cl)cc(Cl)cn2)CC1,4 +neg,val,3018,NEG-C020015,O=C(c1cnc2ccc(F)cc2c1Nc1cccc(F)c1)N1CCCCC1,[M-H]-,306528,306530,366.14234,7,60.0,O=C(c1cnc2ccc(F)cc2c1Nc1cc(F)ccc1)N1CCCCC1,4 +neg,val,3019,NEG-C020018,O=C(c1cncc(O)c1)N1CCN(c2ncnc(-c3ccccc3)c2F)CC1,[M-H]-,277637,277639,378.13718,22,60.0,O=C(c1cncc(O)c1)N1CCN(c2ncnc(-c3ccccc3)c2F)CC1,5 +neg,val,3020,NEG-C020022,O=C(c1csc(=O)[nH]1)N1CCC(c2ccc(O)cc2)CC1,[M-H]-,93377,93379,303.08089,38,45.0,O=C(c1csc(=O)[nH]1)N1CCC(c2ccc(O)cc2)CC1,7 +neg,val,3021,NEG-C020030,O=C(c1nc(Cc2ccc(Cl)cc2)n2ccccc12)C(F)(F)F,[M-H]-,115790,115792,337.0361,7,20.0,O=C(c1c2ccccn2c(Cc2ccc(Cl)cc2)n1)C(F)(F)F,9 +neg,val,3022,NEG-C020035,O=C1/C(=C/c2cc(O)c(O)c(O)c2)Oc2cc(O)cc(O)c21,[M-H]-,81879,81881,301.03538,131,45.0,O=C1/C(=C/c2cc(O)c(O)c(O)c2)Oc2cc(O)cc(O)c12,4 +neg,val,3023,NEG-C020038,O=C1/C(=C/c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c21,[M-H]-,81830,81832,285.04046,150,20.0,O=C1/C(=C/c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c21,10 +neg,val,3024,NEG-C020049,O=C1C(CSCc2ccccc2)NC(=S)N1C1CCCCC1,[M-H]-,187341,187343,333.11008,9,60.0,O=C1C(CSCc2ccccc2)NC(=S)N1C1CCCCC1,7 +neg,val,3025,NEG-C020058,O=C1C=C(O)c2ccccc2C1=O,[M-H]-,6577,6579,173.02442,3,60.0,O=C1C=C(O)c2ccccc2C1=O,4 +neg,val,3026,NEG-C020067,O=C1CC(C(=O)NCCCN2CCCC2=O)=NN1,[M-H]-,17560,17562,251.11496,9,60.0,O=C1CC(C(=O)NCCCN2CCCC2=O)=NN1,3 +neg,val,3027,NEG-C020070,O=C1CC(C(=O)Nc2cnn(CC3CCCO3)c2)CN1,[M-H]-,49360,49362,277.13061,11,20.0,O=C1CC(C(=O)Nc2cn(CC3CCCO3)nc2)CN1,7 +neg,val,3028,NEG-C020080,O=C1CC(Cc2ccc(C(=O)N3CCC[C@@H]3CO)cc2)C(=O)N1,[M-H]-,524628,524630,315.13503,9,20.0,O=C1CC(Cc2ccc(C(=O)N3CCC[C@@H]3CO)cc2)C(=O)N1,4 +neg,val,3029,NEG-C020082,O=C1CC(NCc2ccco2)C(=O)N1c1ccc(Br)cc1,[M-H]-,84954,84956,347.00368,5,20.0,O=C1CC(NCc2ccco2)C(=O)N1c1ccc(Br)cc1,3 +neg,val,3030,NEG-C020092,O=C1CC(c2ccc(O)cc2)Oc2cc(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c21,[M-H]-,314361,314363,433.11402,3,20.0,O=C1CC(c2ccc(O)cc2)Oc2c1c(O)c(C1OC(CO)C(O)C(O)C1O)c(O)c2,7 +neg,val,3031,NEG-C020098,O=C1CC(c2ccccc2)CC2=C1C(c1cc(F)cc(F)c1)n1ncnc1N2,[M-H]-,303380,303382,377.12194,125,20.0,O=C1CC(c2ccccc2)CC2=C1C(c1cc(F)cc(F)c1)n1ncnc1N2,4 +neg,val,3032,NEG-C020112,O=C1CCC(C(=O)NCC2(c3ccc(Cl)cc3)CCCCC2)N1,[M-H]-,226747,226749,333.13753,15,20.0,O=C1CCC(C(=O)NCC2(c3ccc(Cl)cc3)CCCCC2)N1,4 +neg,val,3033,NEG-C020127,O=C1CCC(NC(=O)C2COc3ccccc3C2)C(=O)N1,[M-H]-,93631,93633,287.10373,22,60.0,O=C1CCC(NC(=O)C2COc3ccccc3C2)C(=O)N1,7 +neg,val,3034,NEG-C020129,O=C1CCC(NC(=O)CCSc2ccccc2)C(=O)N1,[M-H]-,66594,66596,291.08089,18,20.0,O=C1CCC(NC(=O)CCSc2ccccc2)C(=O)N1,4 +neg,val,3035,NEG-C020135,O=C1CCC(NC(=O)c2cccc(C(F)F)c2F)C2(CCC2)N1,[M-H]-,130208,130210,325.11694,52,20.0,O=C1CCC(NC(=O)c2cccc(C(F)F)c2F)C2(CCC2)N1,4 +neg,val,3036,NEG-C020144,O=C1CCCCC(C(=O)O)N1,[M-H]-,431419,431421,156.06662,7,60.0,O=C1CCCCC(C(=O)O)N1,4 +neg,val,3037,NEG-C020166,O=C1CCCc2cc(S(=O)(=O)NC3CCC(O)CC3)ccc2N1,[M-H]-,463942,463944,337.12275,11,20.0,O=C1CCCc2c(ccc(S(=O)(=O)NC3CCC(O)CC3)c2)N1,4 +neg,val,3038,NEG-C020168,O=C1CCN(C(=O)c2ccc(C(=O)Nc3ccccc3)cc2)CCN1,[M-H]-,533422,533424,336.13537,11,60.0,O=C1CCN(C(=O)c2ccc(C(=O)Nc3ccccc3)cc2)CCN1,7 +neg,val,3039,NEG-C020172,O=C1CC[C@@H](C(=O)N2CSC[C@H]2C(=O)O)N1,[M-H]-,441349,441351,243.0445,14,20.0,O=C1CC[C@@H](C(=O)N2CSC[C@H]2C(=O)O)N1,9 +neg,val,3040,NEG-C020173,O=C1CC[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(=O)O)N1,[M-H]-,146899,146901,362.14699,22,20.0,O=C1CC[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(=O)O)N1,7 +neg,val,3041,NEG-C020175,O=C1CC[C@H](NC(=O)c2cc(Cl)c[nH]2)[C@@H](c2ccccc2)N1,[M-H]-,125520,125522,316.08583,7,60.0,O=C1CC[C@H](NC(=O)c2cc(Cl)c[nH]2)[C@@H](c2ccccc2)N1,6 +neg,val,3042,NEG-C020177,O=C1CC[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(O)ccc(O)c21,[M-H]-,144643,144645,355.10346,4,20.0,O=C1CC[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(O)ccc(O)c12,0 +neg,val,3043,NEG-C020182,O=C1CCc2cc(CC(=O)N[C@@H]3CC(Cn4cccn4)C[C@H]3O)ccc2N1,[M-H]-,293241,293243,367.17757,39,20.0,O=C1CCc2c(ccc(CC(=O)N[C@@H]3CC(Cn4cccn4)C[C@H]3O)c2)N1,4 +neg,val,3044,NEG-C020186,O=C1CCc2cc(OCCCCc3nnnn3C3CCCCC3)ccc2N1,[M-H]-,298240,298242,368.2092,4,30.0,O=C1CCc2c(ccc(OCCCCc3nnnn3C3CCCCC3)c2)N1,4 +neg,val,3045,NEG-C020201,O=C1CN(C(=O)Nc2cc(C(F)(F)F)c[nH]c2=O)CCN1,[M-H]-,11456,11458,303.07105,26,60.0,O=C1CN(C(=O)Nc2cc(C(F)(F)F)c[nH]c2=O)CCN1,4 +neg,val,3046,NEG-C020202,O=C1CN(C(=O)c2ccc3cc[nH]c3c2)CCCN1,[M-H]-,63894,63896,256.10915,7,20.0,O=C1CN(C(=O)c2ccc3cc[nH]c3c2)CCCN1,7 +neg,val,3047,NEG-C020227,O=C1COc2ccc(S(=O)(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2N1,[M-H]-,460632,460634,439.01927,22,60.0,O=C1COc2ccc(S(=O)(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2N1,3 +neg,val,3048,NEG-C020234,O=C1CSc2ccc(S(=O)(=O)N3CCC(C(=O)NC4CC4)CC3)cc2N1,[M-H]-,184016,184018,394.09007,11,60.0,O=C1CSc2c(cc(S(=O)(=O)N3CCC(C(=O)NC4CC4)CC3)cc2)N1,5 +neg,val,3049,NEG-C020243,O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O)c(-c3c(O)cc(O)c4c3O[C@H](c3ccc(O)cc3)CC4=O)c(O)c21,[M-H]-,404988,404990,541.11402,31,20.0,O=C1C[C@@H](c2ccc(O)cc2)Oc2c1c(O)c(-c1c3O[C@H](c4ccc(O)cc4)CC(=O)c3c(O)cc1O)c(O)c2,7 +neg,val,3050,NEG-C020244,O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c21,[M-H]-,314345,314347,433.11402,129,20.0,O=C1C[C@@H](c2ccc(O)cc2)Oc2c1c(O)c([C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c(O)c2,12 +neg,val,3051,NEG-C020247,O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c21,[M-H]-,314327,314329,433.11402,15,20.0,O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,4 +neg,val,3052,NEG-C020254,O=C1C[C@@]2(C(=O)N1)C(=O)N(Cc1ccc(Br)cc1F)C(=O)c1cccn12,[M-H]-,155846,155848,417.98442,40,20.0,O=C1C[C@@]2(C(=O)N1)C(=O)N(Cc1c(F)cc(Br)cc1)C(=O)c1cccn12,7 +neg,val,3053,NEG-C020255,O=C1C[C@H](NC(=O)c2cn(-c3ccc(Cl)c(Cl)c3)cn2)CO1,[M-H]-,56039,56041,338.01047,7,60.0,O=C1C[C@H](NC(=O)c2cn(-c3cc(Cl)c(Cl)cc3)cn2)CO1,4 +neg,val,3054,NEG-C020257,O=C1C[C@H](c2ccc(O)cc2)Oc2c1c(O)cc(O)c2[C@@H]1C(=O)c2c(O)cc(O)cc2O[C@H]1c1ccc(O)cc1,[M-H]-,404963,404965,541.11402,8,30.0,O=C1C[C@H](c2ccc(O)cc2)Oc2c([C@@H]3C(=O)c4c(O)cc(O)cc4O[C@H]3c3ccc(O)cc3)c(O)cc(O)c12,6 +neg,val,3055,NEG-C020266,O=C1NC(=NCc2cccs2)S/C1=C\c1ccc2ncccc2c1,[M-H]-,199347,199349,350.04273,12,60.0,O=C1NC(=NCc2cccs2)S/C1=C\c1cc2cccnc2cc1,7 +neg,val,3056,NEG-C020270,O=C1NC(=O)/C(=C/c2ccc3nccnc3c2)S1,[M-H]-,34455,34457,256.01862,4,20.0,O=C1NC(=O)/C(=C/c2cc3nccnc3cc2)S1,4 +neg,val,3057,NEG-C020279,O=C1NC(=O)C2(CCCCC2NC(=O)c2cc3ccccc3[nH]2)N1,[M-H]-,172447,172449,325.13061,20,20.0,O=C1NC(=O)C2(CCCCC2NC(=O)c2cc3ccccc3[nH]2)N1,7 +neg,val,3058,NEG-C020290,O=C1NC(=S)S/C1=C/c1ccccc1[N+](=O)[O-],[M-H]-,503300,503302,264.97471,14,15.0,O=C1NC(=S)S/C1=C/c1ccccc1[N+](=O)[O-],3 +neg,val,3059,NEG-C020303,O=C1NCC(O)n2cc(Br)cc21,[M-H]-,433095,433097,228.96181,26,20.0,O=C1NCC(O)n2cc(Br)cc21,4 +neg,val,3060,NEG-C020304,O=C1NCCC1n1cc(Nc2nccn3nc(C4CC4)cc23)cn1,[M-H]-,132266,132268,322.14218,56,20.0,O=C1NCCC1n1cc(Nc2nccn3nc(C4CC4)cc23)cn1,4 +neg,val,3061,NEG-C020307,O=C1NCCN(C(=O)NCC2(c3cccc(Cl)c3)CCOCC2)C1c1ccccc1,[M-H]-,355455,355457,426.15899,7,15.0,O=C1NCCN(C(=O)NCC2(c3cc(Cl)ccc3)CCOCC2)C1c1ccccc1,4 +neg,val,3062,NEG-C020308,O=C1NCCN(C(=O)c2ccc3cc[nH]c3c2)C1c1ccc(OC(F)(F)F)cc1,[M-H]-,275259,275261,402.1071,8,45.0,O=C1NCCN(C(=O)c2ccc3cc[nH]c3c2)C1c1ccc(OC(F)(F)F)cc1,5 +neg,val,3063,NEG-C020319,O=C1NNc2nc(CN3Cc4ccccc4C3)nc3cccc1c23,[M-H]-,202287,202289,316.12038,8,45.0,O=C1NNc2nc(CN3Cc4ccccc4C3)nc3cccc1c23,4 +neg,val,3064,NEG-C020327,O=C1Nc2cc3[nH]nc(-c4ccncc4)c3cc2CN1Cc1ccccc1,[M-H]-,304429,304431,354.13603,10,20.0,O=C1Nc2cc3c(cc2CN1Cc1ccccc1)c(-c1ccncc1)n[nH]3,4 +neg,val,3065,NEG-C020333,O=C1Nc2ccc(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)O1,[M-H]-,80517,80519,314.02012,43,20.0,O=C1Nc2c(cc(Cl)cc2)[C@@](C#CC2CC2)(C(F)(F)F)O1,12 +neg,val,3066,NEG-C020334,O=C1Nc2ccc(F)cc2C1CC(=O)N1CCCC(C(F)(F)F)C1,[M-H]-,126395,126397,343.10752,14,60.0,O=C1Nc2c(cc(F)cc2)C1CC(=O)N1CCCC(C(F)(F)F)C1,7 +neg,val,3067,NEG-C020337,O=C1Nc2ccc(S(=O)(=O)NC(Cc3c[nH]c4ccccc34)C(=O)O)c3cccc1c23,[M-H]-,328817,328819,434.08162,97,20.0,O=C1Nc2c3c1cccc3c(S(=O)(=O)NC(Cc1c[nH]c3ccccc13)C(=O)O)cc2,4 +neg,val,3068,NEG-C020338,O=C1Nc2ccc(S(=O)(=O)NC(Cc3ccccc3)C(=O)O)c3cccc1c23,[M-H]-,275587,275589,395.07072,14,20.0,O=C1Nc2c3c1cccc3c(S(=O)(=O)NC(Cc1ccccc1)C(=O)O)cc2,7 +neg,val,3069,NEG-C020342,O=C1Nc2cccc3cc(S(=O)(=O)Nc4ccccc4Cl)cc1c23,[M-H]-,155980,155982,357.01062,31,20.0,O=C1Nc2cccc3cc(S(=O)(=O)Nc4ccccc4Cl)cc1c23,7 +neg,val,3070,NEG-C020343,O=C1Nc2ccccc2-c2nc3ccccc3c(=O)n2-c2c(O)cccc21,[M-H]-,302568,302570,354.08841,4,20.0,O=C1Nc2ccccc2-c2nc3ccccc3c(=O)n2-c2c1cccc2O,4 +neg,val,3071,NEG-C020347,O=C1Nc2ccccc2C2(CCN(C[C@H](Cc3ccccc3)Nc3nc4ccc(F)cc4s3)CC2)N1,[M-H]-,398369,398371,500.19258,24,45.0,O=C1Nc2ccccc2C2(CCN(C[C@H](Cc3ccccc3)Nc3nc4c(cc(F)cc4)s3)CC2)N1,7 +neg,val,3072,NEG-C020351,O=C1Nc2nc(Cl)ccc2C2(CCN(C(=O)OCc3ccccc3)CC2)O1,[M-H]-,478349,478351,386.09131,5,60.0,O=C1Nc2c(ccc(Cl)n2)C2(CCN(C(=O)OCc3ccccc3)CC2)O1,7 +neg,val,3073,NEG-C020353,O=C1OC(C(O)CO)C(O)C1O,[M-H]-,557406,557408,177.04046,32,20.0,O=C1OC(C(O)CO)C(O)C1O,4 +neg,val,3074,NEG-C020357,O=C1OC(c2ccc(O)cc2)Cc2cc(O)cc(O)c21,[M-H]-,84705,84707,271.0612,15,20.0,O=C1OC(c2ccc(O)cc2)Cc2c1c(O)cc(O)c2,4 +neg,val,3075,NEG-C020361,O=C1OC2(c3cc(I)c(O)c(I)c3Oc3c2cc(I)c(O)c3I)c2c(Cl)c(Cl)c(Cl)c(Cl)c21,[M-H]-,541162,541164,970.4919,5,60.0,O=C1OC2(c3cc(I)c(O)c(I)c3Oc3c(I)c(O)c(I)cc32)c2c1c(Cl)c(Cl)c(Cl)c2Cl,3 +neg,val,3076,NEG-C020368,O=C1OCc2cc3cccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3c(O)c21,[M-H]-,212206,212208,377.08781,10,60.0,O=C1OCc2c1c(O)c1c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cccc1c2,4 +neg,val,3077,NEG-C020376,O=C1Oc2cc(O)c3c(c2C12c1c(O)cc(O)cc1OC2c1ccc(O)c(O)c1)OC(c1ccc(O)c(O)c1)C(O)C3,[M-H]-,405087,405089,573.10385,150,20.0,O=C1Oc2c(c3c(CC(O)C(c4cc(O)c(O)cc4)O3)c(O)c2)C12c1c(O)cc(O)cc1OC2c1cc(O)c(O)cc1,4 +neg,val,3078,NEG-C020377,O=C1[C@H](CC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(O)cc2)N1c1ccc(F)cc1,[M-H]-,362772,362774,408.14167,96,20.0,O=C1[C@H](CC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(O)cc2)N1c1ccc(F)cc1,12 +neg,val,3079,NEG-C020383,O=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3SCc3c2ccc(F)c3F)[C@@H]2COCCN12,[M-H]-,548468,548470,482.09916,42,20.0,O=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3SCc3c2ccc(F)c3F)[C@@H]2COCCN12,7 +neg,val,3080,NEG-C020389,O=C1c2c(O)cc(O)cc2O[C@@H](c2ccc(O)cc2)[C@@H]1c1c(O)cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc12,[M-H]-,553676,553678,539.09837,89,20.0,O=C1c2c(O)cc(O)cc2O[C@@H](c2ccc(O)cc2)[C@@H]1c1c2oc(-c3ccc(O)cc3)cc(=O)c2c(O)cc1O,7 +neg,val,3081,NEG-C020400,O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c21,[M-H]-,343538,343540,443.19361,3,20.0,O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c12,9 +neg,val,3082,NEG-C020402,O=C1c2c(cc(O)c(C3OC(CO)C(O)C(O)C3O)c2O)OC12c1c(cc(O)c3c1OC(c1ccc(O)cc1)C(O)C3)OC2c1ccc(O)cc1,[M-H]-,415771,415773,703.16684,42,30.0,O=C1c2c(cc(O)c(C3OC(CO)C(O)C(O)C3O)c2O)OC12c1c(cc(O)c3c1OC(c1ccc(O)cc1)C(O)C3)OC2c1ccc(O)cc1,4 +neg,val,3083,NEG-C020416,O=C1c2ccccc2C(=O)c2c(O)cccc21,[M-H]-,80316,80318,223.04007,5,20.0,O=C1c2ccccc2C(=O)c2c(O)cccc21,0 +neg,val,3084,NEG-C020419,O=C1c2ccccc2C(=O)c2c1cc(O[C@@H]1O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]1O)c(CO)c2O,[M-H]-,551269,551271,563.14063,20,20.0,O=C1c2ccccc2C(=O)c2c(O)c(CO)c(O[C@@H]3O[C@H](CO[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc12,4 +neg,val,3085,NEG-C020423,O=C1c2ccccc2C(=O)c2cc(O)ccc21,[M-H]-,80326,80328,223.04007,11,60.0,O=C1c2ccccc2C(=O)c2cc(O)ccc21,7 +neg,val,3086,NEG-C020436,O=C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO,[M-H]-,428926,428928,179.05611,5,60.0,O=C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO,4 +neg,val,3087,NEG-C020439,O=C[C@H](O)[C@H]1OC(=O)[C@@H](O)[C@H]1O,[M-H]-,430840,430842,175.02481,11,60.0,O=C[C@H](O)[C@H]1OC(=O)[C@@H](O)[C@H]1O,4 +neg,val,3088,NEG-C020440,O=Cc1c(O)cc(O)c(C=O)c1O,[M-H]-,437773,437775,181.01425,31,20.0,O=Cc1c(O)cc(O)c(C=O)c1O,7 +neg,val,3089,NEG-C020446,O=Cc1cc(Cc2ccccc2)cc([N+](=O)[O-])c1O,[M-H]-,56898,56900,256.06153,3,30.0,O=Cc1c(O)c([N+](=O)[O-])cc(Cc2ccccc2)c1,3 +neg,val,3090,NEG-C020450,O=Cc1ccc(O)c(O)c1,[M-H]-,432985,432987,137.02442,18,60.0,O=Cc1cc(O)c(O)cc1,6 +neg,val,3091,NEG-C020455,O=Nc1c(-c2c(O)[nH]c3cc(Br)ccc23)[nH]c2ccccc12,[M-H]-,115700,115702,353.98836,4,20.0,O=Nc1c(-c2c(O)[nH]c3c2ccc(Br)c3)[nH]c2ccccc12,7 +neg,val,3092,NEG-C020462,O=P(O)(O)OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F,[M-H]-,39764,39766,385.06312,7,30.0,O=P(O)(O)OC(Cn1cncn1)(Cn1cncn1)c1c(F)cc(F)cc1,14 +neg,val,3093,NEG-C020474,O=S(=O)(CCOc1ccccc1)Nc1cnn(CC2CCCCO2)c1,[M-H]-,190580,190582,364.13365,9,60.0,O=S(=O)(CCOc1ccccc1)Nc1cnn(CC2CCCCO2)c1,7 +neg,val,3094,NEG-C020475,O=S(=O)(CCOc1ccccc1)c1nc2ccccc2[nH]1,[M-H]-,87937,87939,301.06524,20,60.0,O=S(=O)(CCOc1ccccc1)c1nc2ccccc2[nH]1,7 +neg,val,3095,NEG-C020476,O=S(=O)(CCc1ccccc1)NC1CN(C2CCOCC2)C1,[M-H]-,464408,464410,323.14349,9,60.0,O=S(=O)(CCc1ccccc1)NC1CN(C2CCOCC2)C1,4 +neg,val,3096,NEG-C020508,O=S(=O)(NC1CCNCC1)c1cc(S(=O)(=O)c2ccccc2)ccc1C(F)(F)F,[M-H]-,212921,212923,447.06656,26,60.0,O=S(=O)(NC1CCNCC1)c1c(C(F)(F)F)ccc(S(=O)(=O)c2ccccc2)c1,4 +neg,val,3097,NEG-C020527,O=S(=O)(NCC1CCCO1)c1cccc(C(F)(F)F)c1,[M-H]-,26518,26520,308.05737,15,60.0,O=S(=O)(NCC1CCCO1)c1cccc(C(F)(F)F)c1,4 +neg,val,3098,NEG-C020531,O=S(=O)(NCCCN1c2ccccc2CCc2ccc(Cl)cc21)c1ccc(OC(F)(F)F)cc1,[M-H]-,363419,363421,509.0919,8,60.0,O=S(=O)(NCCCN1c2ccccc2CCc2c1cc(Cl)cc2)c1ccc(OC(F)(F)F)cc1,7 +neg,val,3099,NEG-C020532,O=S(=O)(NCCN1CCC(c2cccs2)CC1)c1ccc(C(F)(F)F)cc1,[M-H]-,220356,220358,417.09238,8,20.0,O=S(=O)(NCCN1CCC(c2cccs2)CC1)c1ccc(C(F)(F)F)cc1,7 +neg,val,3100,NEG-C020537,O=S(=O)(NCCc1ccccc1)c1ccc(Cl)c2ccccc12,[M-H]-,203322,203324,344.05175,11,60.0,O=S(=O)(NCCc1ccccc1)c1ccc(Cl)c2ccccc12,4 +neg,val,3101,NEG-C020545,O=S(=O)(NCc1ccc(-c2ccco2)nc1)N1CCCC1,[M-H]-,69207,69209,306.09179,5,45.0,O=S(=O)(NCc1ccc(-c2ccco2)nc1)N1CCCC1,4 +neg,val,3102,NEG-C020553,O=S(=O)(NCc1cccnc1)c1ccc2cccc3c2c1CC3,[M-H]-,203934,203936,323.08597,28,45.0,O=S(=O)(NCc1cccnc1)c1ccc2cccc3c2c1CC3,7 +neg,val,3103,NEG-C020561,O=S(=O)(NCc1cccs1)c1cc(Cl)ccc1Cl,[M-H]-,20460,20462,319.9379,11,20.0,O=S(=O)(NCc1cccs1)c1cc(Cl)ccc1Cl,4 +neg,val,3104,NEG-C020562,O=S(=O)(NCc1cccs1)c1ccc(Cl)c2ccccc12,[M-H]-,83470,83472,335.99252,13,20.0,O=S(=O)(NCc1cccs1)c1ccc(Cl)c2ccccc12,7 +neg,val,3105,NEG-C020576,O=S(=O)(N[C@H]1CCC[C@@H](N2c3ccccc3Oc3ccccc32)[C@@H]1O)c1ccc(OC(F)(F)F)cc1,[M-H]-,550229,550231,519.1207,11,20.0,O=S(=O)(N[C@H]1CCC[C@@H](N2c3ccccc3Oc3ccccc32)[C@@H]1O)c1ccc(OC(F)(F)F)cc1,7 +neg,val,3106,NEG-C020583,O=S(=O)(Nc1ccc(-c2cncnc2)cn1)c1cccc(Cl)c1,[M-H]-,82447,82449,345.02185,107,20.0,O=S(=O)(Nc1ncc(-c2cncnc2)cc1)c1cc(Cl)ccc1,4 +neg,val,3107,NEG-C020586,O=S(=O)(Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)c1cccs1,[M-H]-,54893,54895,403.98553,28,45.0,O=S(=O)(Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)c1cccs1,7 +neg,val,3108,NEG-C020587,O=S(=O)(Nc1ccc(Cl)c(Cl)c1)N1CCCCC1,[M-H]-,15454,15456,307.00803,8,20.0,O=S(=O)(Nc1ccc(Cl)c(Cl)c1)N1CCCCC1,7 +neg,val,3109,NEG-C020589,O=S(=O)(Nc1ccc(Cn2cncn2)cc1)c1cc(F)cc(F)c1,[M-H]-,512150,512152,349.05763,4,20.0,O=S(=O)(Nc1ccc(Cn2cncn2)cc1)c1cc(F)cc(F)c1,4 +neg,val,3110,NEG-C020601,O=S(=O)(Nc1ccc2ccccc2c1)c1c(F)cccc1F,[M-H]-,116438,116440,318.04058,7,30.0,O=S(=O)(Nc1ccc2ccccc2c1)c1c(F)cccc1F,7 +neg,val,3111,NEG-C020603,O=S(=O)(Nc1cccc(C(F)(F)F)c1)c1ccc2c(c1)-c1oncc1CO2,[M-H]-,156105,156107,395.03189,96,20.0,O=S(=O)(Nc1cccc(C(F)(F)F)c1)c1ccc2c(c1)-c1oncc1CO2,7 +neg,val,3112,NEG-C020604,O=S(=O)(Nc1cccc(C(F)(F)F)c1)c1cccs1,[M-H]-,19993,19995,305.98758,8,20.0,O=S(=O)(Nc1cccc(C(F)(F)F)c1)c1cccs1,5 +neg,val,3113,NEG-C020618,O=S(=O)(Nc1cnc(C2CC2)nc1)c1ccoc1,[M-H]-,11814,11816,264.04484,55,60.0,O=S(=O)(Nc1cnc(C2CC2)nc1)c1cocc1,7 +neg,val,3114,NEG-C020621,O=S(=O)(Nc1cnc(CC2CC2)nc1)c1ccc2c(c1)COC2,[M-H]-,131002,131004,330.09179,24,20.0,O=S(=O)(Nc1cnc(CC2CC2)nc1)c1cc2c(cc1)COC2,4 +neg,val,3115,NEG-C020627,O=S(=O)(Nc1cnn(CC2CCCCO2)c1)c1cccnc1,[M-H]-,72419,72421,321.10269,22,60.0,O=S(=O)(Nc1cnn(CC2CCCCO2)c1)c1cccnc1,5 +neg,val,3116,NEG-C020630,O=S(=O)(Nc1cnn(CC2CCOCC2)c1)c1cccc2ccccc12,[M-H]-,256509,256511,370.12309,16,20.0,O=S(=O)(Nc1cnn(CC2CCOCC2)c1)c1cccc2ccccc12,6 +neg,val,3117,NEG-C020640,O=S(=O)(O)CCN1CCOCC1,[M-H]-,557437,557439,194.04925,13,20.0,O=S(=O)(O)CCN1CCOCC1,12 +neg,val,3118,NEG-C020650,O=S(=O)(O)c1cc(O)c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)c4ccc1c2c34,[M-H]-,116078,116080,456.93633,7,45.0,O=S(=O)(O)c1c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)c4ccc(c(O)c1)c2c43,4 +neg,val,3119,NEG-C020655,O=S(=O)(O)c1cccc2c(S(=O)(=O)O)cccc12,[M-H]-,8737,8739,286.96895,6,45.0,O=S(=O)(O)c1cccc2c(S(=O)(=O)O)cccc12,7 +neg,val,3120,NEG-C020671,O=S1(=O)N=C(Nc2nc3c(s2)CCCC3)c2ccccc21,[M-H]-,59543,59545,318.03764,5,20.0,O=S1(=O)N=C(Nc2nc3c(s2)CCCC3)c2ccccc21,5 +neg,val,3121,NEG-C020673,O=S1(=O)N=C(SCc2ccc(F)cc2)Nc2ccccc21,[M-H]-,56501,56503,321.01732,11,20.0,O=S1(=O)N=C(SCc2ccc(F)cc2)Nc2ccccc21,4 +neg,val,3122,NEG-C020682,O=[N+]([O-])c1ccc(CSc2n[nH]c(-c3ccco3)n2)cc1,[M-H]-,36230,36232,301.04009,32,30.0,O=[N+]([O-])c1ccc(CSc2n[nH]c(-c3ccco3)n2)cc1,7 +neg,val,3123,NEG-C020699,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1/C=C/Br,[M-H]-,504369,504371,330.99351,3,60.0,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1/C=C/Br,7 +neg,val,3124,NEG-C020704,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1I,[M-H]-,440103,440105,352.96399,35,60.0,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1I,12 +neg,val,3125,NEG-C020708,O=c1[nH]c(=S)n(C[C@H]2CCCO2)c2nc[nH]c12,[M-H]-,2796,2798,251.06082,14,20.0,O=c1[nH]c(=S)n(C[C@H]2CCCO2)c2c1[nH]cn2,4 +neg,val,3126,NEG-C020712,O=c1[nH]c(CSC2CCC(O)CC2)nc2cc(OCC3CC3)cc(F)c12,[M-H]-,261520,261522,377.13407,5,20.0,O=c1[nH]c(CSC2CCC(O)CC2)nc2c1c(F)cc(OCC1CC1)c2,7 +neg,val,3127,NEG-C020716,O=c1[nH]c(N2CCC3(CCCOC3)C2)nc2[nH]ncc12,[M-H]-,47400,47402,274.13095,5,20.0,O=c1[nH]c(N2CCC3(CCCOC3)C2)nc2c1cn[nH]2,2 +neg,val,3128,NEG-C020718,O=c1[nH]c(NC2CCCCC2)nc2sc3c(c12)CCCC3,[M-H]-,146118,146120,302.13326,3,60.0,O=c1[nH]c(NC2CCCCC2)nc2sc3c(c12)CCCC3,3 +neg,val,3129,NEG-C020728,O=c1[nH]c2cc(Cl)c(Cl)cc2n1C1CCN(Cc2ccc(Cl)cc2)CC1,[M-H]-,244693,244695,408.04427,5,60.0,O=c1[nH]c2cc(Cl)c(Cl)cc2n1C1CCN(Cc2ccc(Cl)cc2)CC1,5 +neg,val,3130,NEG-C020731,O=c1[nH]c2cc3c(cc2c(=O)n1Cc1nc(-c2ccc(Br)cc2)no1)OCO3,[M-H]-,198136,198138,440.98401,7,60.0,O=c1[nH]c2cc3c(cc2c(=O)n1Cc1nc(-c2ccc(Br)cc2)no1)OCO3,3 +neg,val,3131,NEG-C020739,O=c1[nH]c2ccccc2c(=O)n1-c1cccc(C(F)(F)F)c1,[M-H]-,115625,115627,305.05434,13,20.0,O=c1[nH]c2ccccc2c(=O)n1-c1cccc(C(F)(F)F)c1,7 +neg,val,3132,NEG-C020761,O=c1[nH]nc(SCc2cc(Cl)ccc2Cl)c(=O)[nH]1,[M-H]-,447491,447493,301.95633,15,30.0,O=c1[nH]nc(SCc2c(Cl)ccc(Cl)c2)c(=O)[nH]1,4 +neg,val,3133,NEG-C020767,O=c1c(-c2ccc(O)cc2)coc2c(C3OC(CO)C(O)C(O)C3O)c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12,[M-H]-,393584,393586,593.15119,10,45.0,O=c1c(-c2ccc(O)cc2)coc2c(C3OC(CO)C(O)C(O)C3O)c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12,5 +neg,val,3134,NEG-C020796,O=c1c(O)c(-c2ccc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)oc2cc(O)cc(O)c12,[M-H]-,309558,309560,463.0882,70,60.0,O=c1c(O)c(-c2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2)oc2cc(O)cc(O)c12,4 +neg,val,3135,NEG-C020804,O=c1c(O)c(-c2ccccc2)oc2ccc(O)cc12,[M-H]-,81509,81511,253.05063,48,60.0,O=c1c(O)c(-c2ccccc2)oc2ccc(O)cc12,4 +neg,val,3136,NEG-C020819,O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12,[M-H]-,394173,394175,625.14102,19,45.0,O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12,5 +neg,val,3137,NEG-C020821,O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,[M-H]-,393990,393992,609.14611,7,20.0,O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,7 +neg,val,3138,NEG-C020827,O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc3c(c(O)c12)OCO3,[M-H]-,398951,398953,637.14102,39,20.0,O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc3c(OCO3)c(O)c12,4 +neg,val,3139,NEG-C020833,O=c1c(O[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,[M-H]-,386577,386579,579.13554,8,60.0,O=c1c(O[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,5 +neg,val,3140,NEG-C020861,O=c1c2nnn(-c3ccccc3)c2ncn1CC(O)c1ccc(OC(F)(F)F)cc1,[M-H]-,532465,532467,416.0976,26,15.0,O=c1c2c(ncn1CC(O)c1ccc(OC(F)(F)F)cc1)n(-c1ccccc1)nn2,4 +neg,val,3141,NEG-C020862,O=c1c2sc(Nc3ccccc3)nc2nc2n1CCCS2,[M-H]-,509242,509244,315.03798,36,60.0,O=c1c2sc(Nc3ccccc3)nc2nc2n1CCCS2,8 +neg,val,3142,NEG-C020876,O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O[C@@H]3O[C@H](COC4OCC(O)C(O)C4O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,[M-H]-,386563,386565,579.13554,9,20.0,O=c1cc(-c2cc(O)c(O)cc2)oc2cc(O[C@@H]3O[C@H](COC4OCC(O)C(O)C4O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,3 +neg,val,3143,NEG-C020877,O=c1cc(-c2ccc(O)c(O)c2)oc2ccccc12,[M-H]-,81517,81519,253.05063,33,60.0,O=c1cc(-c2ccc(O)c(O)c2)oc2ccccc12,7 +neg,val,3144,NEG-C020896,O=c1cc(-c2ccc(O)cc2)oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12,[M-H]-,393735,393737,593.15119,34,45.0,O=c1cc(-c2ccc(O)cc2)oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12,7 +neg,val,3145,NEG-C020912,O=c1cc(-c2ccccc2)c2ccc(O)c(O)c2o1,[M-H]-,81491,81493,253.05063,60,60.0,O=c1cc(-c2ccccc2)c2ccc(O)c(O)c2o1,4 +neg,val,3146,NEG-C020915,O=c1cc(-c2ccccc2)oc2c(O)c(O)cc(O)c12,[M-H]-,81636,81638,269.04555,84,60.0,O=c1cc(-c2ccccc2)oc2c1c(O)cc(O)c2O,4 +neg,val,3147,NEG-C020939,O=c1cc(N2CCN(c3cccc(Cl)c3)CC2)[nH]c(=O)n1C1CCCCC1,[M-H]-,294392,294394,387.15933,30,45.0,O=c1cc(N2CCN(c3cc(Cl)ccc3)CC2)[nH]c(=O)n1C1CCCCC1,7 +neg,val,3148,NEG-C020942,O=c1cc(O)[nH]c2nc(Nc3cccc(C(F)(F)F)c3)sc12,[M-H]-,54285,54287,326.02166,16,60.0,O=c1cc(O)[nH]c2nc(Nc3cccc(C(F)(F)F)c3)sc12,3 +neg,val,3149,NEG-C020946,O=c1cc(O)cc(/C=C/c2ccc(O)c(O)c2)o1,[M-H]-,506639,506641,245.04555,28,60.0,O=c1cc(O)cc(/C=C/c2cc(O)c(O)cc2)o1,4 +neg,val,3150,NEG-C020953,O=c1ccc2c(O)cc(O)cc2o1,[M-H]-,559575,559577,177.01933,38,20.0,O=c1ccc2c(O)cc(O)cc2o1,7 +neg,val,3151,NEG-C020963,O=c1ccc2ccc(OCCCCN3CCN(c4cccc5sccc45)CC3)cc2[nH]1,[M-H]-,378069,378071,432.17512,5,45.0,O=c1ccc2c(cc(OCCCCN3CCN(c4c5ccsc5ccc4)CC3)cc2)[nH]1,4 +neg,val,3152,NEG-C020982,O=c1nc(Oc2cnn(Cc3ccccc3)c2)[nH]c2cnccc12,[M-H]-,158134,158136,318.09965,39,60.0,O=c1nc(Oc2cn(Cc3ccccc3)nc2)[nH]c2c1ccnc2,7 +neg,val,3153,NEG-C020983,O=c1nc(SCc2cccc(Cl)c2)[nH]c2ccccc12,[M-H]-,82373,82375,301.02079,17,60.0,O=c1nc(SCc2cccc(Cl)c2)[nH]c2ccccc12,7 +neg,val,3154,NEG-C020989,O=c1nc2c(-c3cccc(C(F)(F)F)c3)n[nH]n2c2ccccc12,[M-H]-,155561,155563,329.06557,4,30.0,O=c1nc2c(-c3cc(C(F)(F)F)ccc3)n[nH]n2c2ccccc12,3 +neg,val,3155,NEG-C020990,O=c1nc[nH]c2c(-c3nc4ccccc4[nH]3)c(Nc3ccccc3)sc12,[M-H]-,239010,239012,358.07681,31,20.0,O=c1nc[nH]c2c1sc(Nc1ccccc1)c2-c1nc2ccccc2[nH]1,4 +neg,val,3156,NEG-C021002,O=c1oc2cc(O)cc(O)c2c2oc3cc(O)c(O)cc3c12,[M-H]-,115511,115513,299.01973,36,45.0,O=c1oc2cc(O)cc(O)c2c2oc3cc(O)c(O)cc3c12,7 +neg,val,3157,NEG-C021004,O=c1oc2cc(O)ccc2c2ccccc12,[M-H]-,54434,54436,211.04007,10,20.0,O=c1oc2c(ccc(O)c2)c2ccccc12,5 +neg,val,3158,NEG-C021010,OB(O)c1ccc(-n2c3ccccc3c3ccccc32)cc1,[M-H]-,199513,199515,286.10448,3,20.0,OB(O)c1ccc(-n2c3ccccc3c3ccccc32)cc1,2 +neg,val,3159,NEG-C021025,OC/C=C/C#CC#C/C=C/CCC(CCO)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O,[M-H]-,382407,382409,527.2134,10,30.0,OC/C=C/C#CC#C/C=C/CCC(CCO)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O,4 +neg,val,3160,NEG-C021065,OC[C@@H](O)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)CO,[M-H]-,34043,34045,343.12459,30,30.0,OC[C@@H](O)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)CO,15 +neg,val,3161,NEG-C021069,OC[C@@]1(O)CO[C@@H](OC[C@H]2O[C@@H](Oc3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O,[M-H]-,193749,193751,387.12967,17,15.0,OC[C@@]1(O)CO[C@@H](OC[C@H]2O[C@@H](Oc3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O,4 +neg,val,3162,NEG-C021073,OC[C@@]1(O)CO[C@H](OC[C@H]2O[C@@H](OCCc3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O,[M-H]-,271605,271607,415.16097,15,20.0,OC[C@@]1(O)CO[C@H](OC[C@H]2O[C@@H](OCCc3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O,4 +neg,val,3163,NEG-C021103,OC[C@H]1O[C@@](CO)(OC[C@@]2(OC[C@@]3(OC[C@@]4(OC[C@@]5(O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)O[C@H](CO)[C@@H](O)[C@@H]5O)O[C@H](CO)[C@@H](O)[C@@H]4O)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O,[M-H]-,416922,416924,989.32023,7,20.0,OC[C@H]1O[C@@](CO)(OC[C@@]2(OC[C@@]3(OC[C@@]4(OC[C@@]5(O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)O[C@H](CO)[C@@H](O)[C@@H]5O)O[C@H](CO)[C@@H](O)[C@@H]4O)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O,3 +neg,val,3164,NEG-C021107,OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O,[M-H]-,428893,428895,179.05611,13,20.0,OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O,4 +neg,val,3165,NEG-C021110,OC[C@H]1O[C@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O,[M-H]-,33736,33738,341.10894,22,20.0,OC[C@H]1O[C@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O,4 +neg,val,3166,NEG-C021120,O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2Oc1nc2nc(-c3ccc(-c4ccccc4)cc3)c(Cl)cc2[nH]1,[M-H]-,362185,362187,448.10696,18,20.0,O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2Oc1nc2nc(-c3ccc(-c4ccccc4)cc3)c(Cl)cc2[nH]1,4 +neg,val,3167,NEG-C021122,O[C@H]1CC(Cn2cccn2)C[C@@H]1NCc1cc(C2CCC2)[nH]n1,[M-H]-,194905,194907,314.19863,25,20.0,O[C@H]1CC(Cn2cccn2)C[C@@H]1NCc1n[nH]c(C2CCC2)c1,4 +neg,val,3168,NEG-C021123,O[C@H]1CC(Cn2cccn2)C[C@@H]1NCc1cccc2cn[nH]c12,[M-H]-,184209,184211,310.16733,17,45.0,O[C@H]1CC(Cn2cccn2)C[C@@H]1NCc1c2[nH]ncc2ccc1,7 +neg,val,3169,NEG-C021125,O[C@H]1CC(Cn2cccn2)C[C@@H]1Nc1nccc(-n2ccnc2)n1,[M-H]-,518769,518771,324.15783,3,30.0,O[C@H]1CC(Cn2cccn2)C[C@@H]1Nc1nccc(-n2ccnc2)n1,4 +neg,val,3170,NEG-C021134,Oc1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1O,[M-H]-,34278,34280,352.87698,58,20.0,Oc1c(Sc2c(O)c(Cl)cc(Cl)c2)cc(Cl)cc1Cl,12 +neg,val,3171,NEG-C021139,Oc1cc(CSc2ncnc3nc[nH]c23)c2ccccc2n1,[M-H]-,82935,82937,308.06115,12,45.0,Oc1cc(CSc2ncnc3nc[nH]c23)c2ccccc2n1,7 +neg,val,3172,NEG-C021148,Oc1cc(O)c2c(c1)O[C@@]1(c3ccc(O)c(O)c3)Oc3cc(O)c4c(c3[C@@H]2[C@H]1O)O[C@H](c1ccc(O)c(O)c1)[C@H](O)C4,[M-H]-,405167,405169,575.1195,61,20.0,Oc1cc(O)c2c(c1)O[C@@]1(c3cc(O)c(O)cc3)Oc3c(c4c(C[C@@H](O)[C@@H](c5cc(O)c(O)cc5)O4)c(O)c3)[C@@H]2[C@H]1O,4 +neg,val,3173,NEG-C021153,Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)[C@@H]2c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2,[M-H]-,405346,405348,577.13515,143,20.0,Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)[C@@H]2c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2,7 +neg,val,3174,NEG-C021154,Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2,[M-H]-,88845,88847,289.07176,81,20.0,Oc1cc(O)c2C[C@@H](O)[C@@H](c3cc(O)c(O)cc3)Oc2c1,4 +neg,val,3175,NEG-C021160,Oc1cc(O)cc(/C=C/c2ccc(O)c(O)c2)c1,[M-H]-,58435,58437,243.06628,32,60.0,Oc1cc(/C=C/c2cc(O)c(O)cc2)cc(O)c1,4 +neg,val,3176,NEG-C021172,Oc1ccc(-c2nc3cc(O)cc(Br)c3o2)cc1,[M-H]-,54144,54146,303.96148,39,45.0,Oc1ccc(-c2nc3c(o2)c(Br)cc(O)c3)cc1,4 +neg,val,3177,NEG-C021180,Oc1ccc(CCC(O)CC(O)CCc2ccc(O)cc2)cc1,[M-H]-,266219,266221,315.16018,72,20.0,Oc1ccc(CCC(O)CC(O)CCc2ccc(O)cc2)cc1,4 +neg,val,3178,NEG-C021181,Oc1ccc(CCCCC(O)CCc2ccc(O)cc2)cc1,[M-H]-,266193,266195,299.16527,13,20.0,Oc1ccc(CCCCC(O)CCc2ccc(O)cc2)cc1,4 +neg,val,3179,NEG-C021186,Oc1ccc([C@H]2Oc3cc(O)cc(O)c3C[C@@H]2O)cc1,[M-H]-,88813,88815,273.07685,56,30.0,Oc1ccc([C@H]2Oc3cc(O)cc(O)c3C[C@@H]2O)cc1,4 +neg,val,3180,NEG-C021187,Oc1ccc2ccc3cccc4ccc1c2c34,[M-H]-,116063,116065,217.06589,3,20.0,Oc1c2ccc3cccc4c3c2c(cc1)cc4,0 +neg,val,3181,NEG-C021188,Oc1cccc(-c2nc3cnc(Br)cn3c2Nc2ccc3c(c2)OCO3)c1,[M-H]-,238809,238811,423.00983,29,45.0,Oc1cccc(-c2nc3cnc(Br)cn3c2Nc2ccc3c(c2)OCO3)c1,4 +neg,val,3182,NEG-C021189,Oc1cccc(CNc2ncnc3nc[nH]c23)c1,[M-H]-,22804,22806,240.08908,24,60.0,Oc1cccc(CNc2c3[nH]cnc3ncn2)c1,4 +neg,val,3183,NEG-C021216,[N-]=[N+]=NCc1cccc(/C(O)=C/C(=O)C(=O)O)c1,[M-H]-,20843,20845,246.05203,6,15.0,[N-]=[N+]=NCc1cc(/C(O)=C/C(=O)C(=O)O)ccc1,4 +neg,val,3184,NEG-C021234,c1ccc(-c2cc(NCc3cccnc3)n3ncnc3n2)cc1,[M-H]-,160274,160276,301.12072,35,60.0,c1ccc(-c2cc(NCc3cccnc3)n3ncnc3n2)cc1,7 +neg,val,3185,NEG-C021237,c1ccc(-c2n[nH]nc2-c2noc(C3CC4(CC4)C3)n2)cc1,[M-H]-,124627,124629,292.12038,9,30.0,c1ccc(-c2n[nH]nc2-c2noc(C3CC4(CC4)C3)n2)cc1,4 +neg,val,3186,NEG-C021241,c1ccc(-c2nnc(CSc3ncnc4nc[nH]c34)o2)cc1,[M-H]-,55791,55793,309.0564,26,60.0,c1ccc(-c2nnc(CSc3ncnc4nc[nH]c34)o2)cc1,7 +neg,val,3187,NEG-C021256,c1ccc(Oc2nc(NC3CCCCC3)c3[nH]cnc3n2)cc1,[M-H]-,176821,176823,308.15168,17,45.0,c1ccc(Oc2nc(NC3CCCCC3)c3[nH]cnc3n2)cc1,5 +neg,val,3188,NEG-C021263,c1ccc2c(-c3nc(C4CCOCC4)cs3)n[nH]c2c1,[M-H]-,90992,90994,284.08631,5,60.0,c1ccc2c(-c3nc(C4CCOCC4)cs3)n[nH]c2c1,3 +neg,val,3189,NEG-C021266,c1ccc2c(-c3nnc(C4CC4)o3)nnc(NC3CCCCC3)c2c1,[M-H]-,256908,256910,334.16733,7,60.0,c1ccc2c(-c3nnc(C4CC4)o3)nnc(NC3CCCCC3)c2c1,4 +neg,val,3190,NEG-C021269,c1ccc2c(c1)CCCC2CNc1ncnc2[nH]ncc12,[M-H]-,131597,131599,278.14112,7,60.0,c1ccc2c(c1)CCCC2CNc1c2cn[nH]c2ncn1,4 +neg,val,3191,NEG-C021281,c1cncc(-c2nc3c(c(NCc4nc(C5CC5)no4)n2)CCC3)c1,[M-H]-,211950,211952,333.14693,8,20.0,c1cc(-c2nc3c(CCC3)c(NCc3nc(C4CC4)no3)n2)cnc1,4 +neg,val,3192,NEG-C021282,c1cncc(CNc2cccc(-c3nc4ccccc4[nH]3)c2)c1,[M-H]-,241905,241907,299.13022,8,45.0,c1cncc(CNc2cccc(-c3nc4ccccc4[nH]3)c2)c1,7 diff --git a/queries/neg_val_queries.csv.gz b/queries/neg_val_queries.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..7d26437692bb4492282eb81823d5b1e85cf14e04 --- /dev/null +++ b/queries/neg_val_queries.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:9a728d2cc2d2ea1ebfa2789bcdb9368e3e752e6121aefeda4aa88d0e5dbfca28 +size 125864 diff --git a/queries/pos_test_queries.csv b/queries/pos_test_queries.csv new file mode 100644 index 0000000000000000000000000000000000000000..086e385ef9008b386a52e0a56f46c249ee06e15c --- /dev/null +++ b/queries/pos_test_queries.csv @@ -0,0 +1,6203 @@ +polarity,split,query_index,compound_id,canonical_isomeric_smiles,adduct,msnlib_csv_data_row,msnlib_csv_line,precursor_mz,n_peaks,collision_energy,source_smiles_raw,n_library_positives +pos,test,0,POS-C000006,Brc1cc2c(cc1/C=N/c1c(-c3ccco3)nc3ccccn13)OCO2,[M+H]+,477532,477534,410.01348,9,20.0,Brc1cc2c(cc1/C=N/c1c(-c3ccco3)nc3ccccn13)OCO2,4 +pos,test,1,POS-C000023,Brc1ccc(CCN2CCN(c3ccncn3)CC2)cc1,[M+H]+,136516,136518,347.08659,95,20.0,Brc1ccc(CCN2CCN(c3ccncn3)CC2)cc1,6 +pos,test,2,POS-C000026,Brc1ccc(CNCCCSc2ncccn2)cc1,[M+H]+,65102,65104,338.03211,26,30.0,Brc1ccc(CNCCCSc2ncccn2)cc1,7 +pos,test,3,POS-C000029,Brc1ccc(CNc2cc(C3CC3)ncn2)cc1,[M+H]+,60041,60043,304.04439,24,20.0,Brc1ccc(CNc2cc(C3CC3)ncn2)cc1,7 +pos,test,4,POS-C000031,Brc1ccc(CSc2nc3ccccc3o2)cc1,[M+H]+,55131,55133,319.97392,46,15.0,Brc1ccc(CSc2nc3ccccc3o2)cc1,4 +pos,test,5,POS-C000035,Brc1ccc(Nc2nnc(-c3ccncc3)s2)cc1,[M+H]+,54528,54530,332.9804,30,20.0,Brc1ccc(Nc2nnc(-c3ccncc3)s2)cc1,9 +pos,test,6,POS-C000037,Brc1ccc(SCCc2nc3ccccc3o2)cc1,[M+H]+,83090,83092,333.98957,24,60.0,Brc1ccc(SCCc2nc3ccccc3o2)cc1,7 +pos,test,7,POS-C000039,Brc1ccc(SCc2noc(-c3ccco3)n2)nc1,[M+H]+,34485,34487,337.95934,92,20.0,Brc1cnc(SCc2noc(-c3ccco3)n2)cc1,4 +pos,test,8,POS-C000051,Brc1cccc(-c2cc(-c3ccc4c(c3)OCO4)[nH]n2)c1,[M+H]+,116175,116177,343.00767,34,45.0,Brc1cccc(-c2n[nH]c(-c3cc4c(cc3)OCO4)c2)c1,7 +pos,test,9,POS-C000054,Brc1cccc(C2(CNc3ncccn3)CCOCC2)c1,[M+H]+,133066,133068,348.0706,38,20.0,Brc1cccc(C2(CNc3ncccn3)CCOCC2)c1,7 +pos,test,10,POS-C000055,Brc1cccc(C2(CNc3nnc(C4CC4)o3)CCOCC2)c1,[M+H]+,178274,178276,378.08116,18,20.0,Brc1cccc(C2(CNc3nnc(C4CC4)o3)CCOCC2)c1,7 +pos,test,11,POS-C000058,Brc1ccccc1CN1CCN(Cc2ccco2)CC1,[M+H]+,136506,136508,335.07535,13,20.0,Brc1ccccc1CN1CCN(Cc2ccco2)CC1,7 +pos,test,12,POS-C000060,Brc1ccccc1Nc1ncnc2c1ncn2C1CC1,[M+H]+,453354,453356,330.03488,150,20.0,Brc1ccccc1Nc1ncnc2c1ncn2C1CC1,7 +pos,test,13,POS-C000077,Brc1cnn(C2CC3CCC(C2)N3CCCOc2ccccc2)c1,[M+H]+,263627,263629,390.11755,9,20.0,Brc1cn(C2CC3CCC(C2)N3CCCOc2ccccc2)nc1,7 +pos,test,14,POS-C000078,Brc1cnn(C2CC3CCC(C2)N3Cc2ccncc2)c1,[M+H]+,136526,136528,347.08659,16,20.0,Brc1cnn(C2CC3CCC(C2)N3Cc2ccncc2)c1,7 +pos,test,15,POS-C000083,Brc1cnn(CC2CN(CCn3ccnn3)C2)c1,[M+H]+,16175,16177,311.06143,117,60.0,Brc1cn(CC2CN(CCn3ccnn3)C2)nc1,7 +pos,test,16,POS-C000086,Brc1cnn(CC2CN(c3nc(C4CC4)ns3)C2)c1,[M+H]+,505658,505660,340.0226,125,45.0,Brc1cnn(CC2CN(c3nc(C4CC4)ns3)C2)c1,7 +pos,test,17,POS-C000087,Brc1cnn(CC2CN(c3nccn4nccc34)C2)c1,[M+H]+,39285,39287,333.04578,72,60.0,Brc1cnn(CC2CN(c3nccn4nccc34)C2)c1,7 +pos,test,18,POS-C000091,C#CC(C)(C)N1CNC(=S)NC1,[M+H]+,558663,558665,184.09029,16,15.0,C#CC(C)(C)N1CNC(=S)NC1,12 +pos,test,19,POS-C000107,C#CCNC(=O)c1cc(-c2cccnc2)nc2c1cnn2Cc1ccco1,[M+H]+,274954,274956,358.12985,135,20.0,C#CCNC(=O)c1c2cnn(Cc3ccco3)c2nc(-c2cnccc2)c1,4 +pos,test,20,POS-C000117,C#CCOc1c(Cl)cc(C2C3=C(CCCC3=O)N(CCC(=O)O)C3=C2C(=O)CCC3)cc1OC,[M+H]+,384852,384854,484.15214,13,15.0,C#CCOc1c(OC)cc(C2C3=C(CCCC3=O)N(CCC(=O)O)C3=C2C(=O)CCC3)cc1Cl,4 +pos,test,21,POS-C000123,C#CCSc1nc2ccccc2c2nc(-c3cccnc3)nn12,[M+H]+,156251,156253,318.08079,135,20.0,C#CCSc1nc2ccccc2c2nc(-c3cnccc3)nn12,9 +pos,test,22,POS-C000124,C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CC,[M+H]+,488734,488736,313.21621,15,20.0,C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CC,4 +pos,test,23,POS-C000128,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/O)CC[C@@H]4[C@H]3CC[C@@]21CC,[M+H]+,325642,325644,328.2271,47,45.0,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/O)CC[C@@H]4[C@H]3CC[C@@]21CC,7 +pos,test,24,POS-C000148,C(#Cc1ccccc1)CNCCSc1nnnn1-c1ccccc1,[M+H]+,208101,208103,336.12774,97,20.0,C(#Cc1ccccc1)CNCCSc1nnnn1-c1ccccc1,7 +pos,test,25,POS-C000157,C(=N\Nc1nc2ccccc2s1)\c1cccc(Oc2ccccc2)c1,[M+H]+,274860,274862,346.10086,51,30.0,C(=N\Nc1nc2ccccc2s1)\c1cc(Oc2ccccc2)ccc1,7 +pos,test,26,POS-C000158,C/C(=C(/CCO)SS/C(CCO)=C(\C)N(C=O)Cc1cnc(C)nc1N)N(C=O)Cc1cnc(C)nc1N,[M+H]+,372174,372176,563.22172,149,20.0,C/C(=C(/CCO)SS/C(CCO)=C(\C)N(C=O)Cc1cnc(C)nc1N)N(C=O)Cc1cnc(C)nc1N,7 +pos,test,27,POS-C000173,C/C(=C\CCC(C)C1=CCC2(C)OC3=C(CC12)C(=O)C(O)CC3)CO,[M+H]+,326243,326245,347.22168,65,15.0,C/C(=C\CCC(C)C1=CCC2(C)OC3=C(CC12)C(=O)C(O)CC3)CO,7 +pos,test,28,POS-C000181,C/C(=C\c1csc(C)n1)[C@@H]1C[C@@H]2O[C@@H]2CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1,[M+H]+,389704,389706,494.25709,150,20.0,C/C(=C\c1csc(C)n1)[C@@H]1C[C@@H]2O[C@@H]2CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1,4 +pos,test,29,POS-C000190,C/C(=N\NC(=O)C(NC(=O)c1ccccc1)c1n[nH]c(=O)c2ccccc12)c1cccc(Br)c1,[M+H]+,494559,494561,518.08223,37,30.0,C/C(=N\NC(=O)C(NC(=O)c1ccccc1)c1n[nH]c(=O)c2ccccc12)c1cc(Br)ccc1,4 +pos,test,30,POS-C000195,C/C(=N\NC(=O)C1CC1c1ccccc1)c1cccc(NC(=O)c2ccccc2F)c1,[M+H]+,374383,374385,416.17688,19,30.0,C/C(=N\NC(=O)C1CC1c1ccccc1)c1cccc(NC(=O)c2ccccc2F)c1,7 +pos,test,31,POS-C000200,C/C(=N\NC(=O)CCn1nnc2ccccc21)c1cccs1,[M+H]+,513147,513149,314.10701,30,15.0,C/C(=N\NC(=O)CCn1nnc2ccccc21)c1cccs1,4 +pos,test,32,POS-C000208,C/C(=N\NC(=O)Cc1cccs1)c1ccc(C(=O)O)s1,[M+H]+,38660,38662,309.03621,21,20.0,C/C(=N\NC(=O)Cc1cccs1)c1ccc(C(=O)O)s1,4 +pos,test,33,POS-C000210,C/C(=N\NC(=O)Nc1ccccc1)c1ccc(-c2ccccc2)cc1,[M+H]+,306939,306941,330.16009,11,20.0,C/C(=N\NC(=O)Nc1ccccc1)c1ccc(-c2ccccc2)cc1,8 +pos,test,34,POS-C000215,C/C(=N\NC(=O)c1cc(-c2cccn2C)n[nH]1)c1ccncc1,[M+H]+,128901,128903,309.14583,53,60.0,C/C(=N\NC(=O)c1cc(-c2cccn2C)n[nH]1)c1ccncc1,20 +pos,test,35,POS-C000220,C/C(=N\NC(=O)c1ccc(C)nc1)c1ccc(Br)cc1,[M+H]+,86542,86544,332.0393,93,20.0,C/C(=N\NC(=O)c1ccc(C)nc1)c1ccc(Br)cc1,4 +pos,test,36,POS-C000222,C/C(=N\NC(=O)c1ccc(OC2CCCC2)cc1)c1ccccc1,[M+H]+,286978,286980,323.1754,61,20.0,C/C(=N\NC(=O)c1ccc(OC2CCCC2)cc1)c1ccccc1,7 +pos,test,37,POS-C000225,C/C(=N\NC(=O)c1cccc(N2CCCC2=O)c1)c1ccccc1,[M+H]+,249268,249270,322.155,28,60.0,C/C(=N\NC(=O)c1cccc(N2CCCC2=O)c1)c1ccccc1,7 +pos,test,38,POS-C000231,C/C(=N\NC(=O)c1ccco1)c1cc(Cl)sc1Cl,[M+H]+,19776,19778,302.97563,87,20.0,C/C(=N\NC(=O)c1ccco1)c1c(Cl)sc(Cl)c1,9 +pos,test,39,POS-C000236,C/C(=N\NC(=O)c1ccncc1)c1ccc(Cl)c(Cl)c1,[M+H]+,56015,56017,308.03519,53,20.0,C/C(=N\NC(=O)c1ccncc1)c1ccc(Cl)c(Cl)c1,4 +pos,test,40,POS-C000240,C/C(=N\NC(=O)c1nn(C)cc1Br)c1ccncc1,[M+H]+,449206,449208,322.0298,22,20.0,C/C(=N\NC(=O)c1nn(C)cc1Br)c1ccncc1,4 +pos,test,41,POS-C000246,C/C(=N\NS(=O)(=O)c1ccc(Br)cc1)c1ccc(NC(=O)c2ccccc2C)cc1,[M+H]+,330998,331000,486.04815,40,20.0,C/C(=N\NS(=O)(=O)c1ccc(Br)cc1)c1ccc(NC(=O)c2ccccc2C)cc1,4 +pos,test,42,POS-C000248,C/C(=N\Nc1nc(-c2ccc(F)cc2)cs1)c1nonc1C,[M+H]+,57979,57981,318.08193,13,30.0,C/C(=N\Nc1nc(-c2ccc(F)cc2)cs1)c1nonc1C,15 +pos,test,43,POS-C000258,C/C(CC(=O)Nc1cccc(Cl)c1C)=N\NC(=O)COc1ccc2ccccc2c1,[M+H]+,546943,546945,424.14225,20,15.0,C/C(CC(=O)Nc1cccc(Cl)c1C)=N\NC(=O)COc1ccc2ccccc2c1,4 +pos,test,44,POS-C000268,C/C1=C\CC[C@]2(C)O[C@H]2C(=O)c2c(C)coc2C1,[M+H]+,458947,458949,247.13287,51,60.0,C/C1=C\CC[C@]2(C)O[C@H]2C(=O)c2c(C1)occ2C,4 +pos,test,45,POS-C000269,C/C1=C\[C@@H](C)C[C@@H](C)[C@@H](Cc2cnco2)OC(=O)/C(C)=C/[C@@H](C)C[C@@H](C)[C@@H](Cc2cnco2)OC1=O,[M+H]+,497574,497576,499.28026,80,30.0,C/C1=C\[C@@H](C)C[C@@H](C)[C@@H](Cc2cnco2)OC(=O)/C(C)=C/[C@@H](C)C[C@@H](C)[C@@H](Cc2cnco2)OC1=O,7 +pos,test,46,POS-C000272,C/C=C(/C)C(=O)OC(COc1c2ccoc2cc2oc(=O)ccc12)C(C)(C)O,[M+H]+,542299,542301,387.14383,8,60.0,C/C=C(/C)C(=O)OC(COc1c2ccc(=O)oc2cc2c1cco2)C(C)(C)O,7 +pos,test,47,POS-C000283,C/C=C(\C)C(=O)N[C@@H](c1ccccc1)[C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C,[M+H]+,422464,422466,832.35388,109,20.0,C/C=C(\C)C(=O)N[C@@H](c1ccccc1)[C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C,4 +pos,test,48,POS-C000290,C/C=C(\C)C(=O)O[C@@H]1[C@@H](OC(C)=O)[C@]2(C)[C@H](C(C)=O)CC[C@@]23O[C@]32CC[C@H]3C[C@@H](O[C@H]4C[C@@H](OC)[C@H](O[C@@H]5O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]5O)[C@@H](C)O4)CC[C@]3(C)[C@@H]12,[M+H]+,420932,420934,793.43688,28,20.0,C/C=C(\C)C(=O)O[C@@H]1[C@@H](OC(C)=O)[C@]2(C)[C@H](C(C)=O)CC[C@@]23O[C@]32CC[C@H]3C[C@@H](O[C@H]4C[C@@H](OC)[C@H](O[C@@H]5O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]5O)[C@@H](C)O4)CC[C@]3(C)[C@@H]12,4 +pos,test,49,POS-C000293,C/C=C(\C)C(=O)O[C@H]1[C@H](O)[C@]2(COC(C)=O)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2CC1(C)C,[M+H]+,426194,426196,1131.55818,21,15.0,C/C=C(\C)C(=O)O[C@H]1[C@H](O)[C@]2(COC(C)=O)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2CC1(C)C,7 +pos,test,50,POS-C000307,C/C=C/C=C(\C)C(=O)NC(CO)C(C)(O)CC,[M+H]+,452925,452927,242.17507,49,20.0,C/C=C/C=C(\C)C(=O)NC(CO)C(C)(O)CC,4 +pos,test,51,POS-C000311,C/C=C/C=C/C1=C2C(=O)C3(C)C4C(C(=O)CC(O)/C=C/C)=C(O1)C1(C)C2C2(C)OC1(O)C4(C)OC23O,[M+H]+,399531,399533,497.21699,15,30.0,C/C=C/C=C/C1=C2C(=O)C3(C)C4C(C(=O)CC(O)/C=C/C)=C(O1)C1(C)C2C2(C)OC1(O)C4(C)OC23O,4 +pos,test,52,POS-C000314,C/C=C/C=C/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(=O)CC(O)CC(C)O)C(=O)C2=CN1,[M+H]+,355550,355552,448.15214,64,60.0,C/C=C/C=C/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(=O)CC(O)CC(C)O)C(=O)C2=CN1,7 +pos,test,53,POS-C000318,C/C=C/C=C/[C@@H]1O[C@](O)([C@H](CC)C(=O)NC/C=C/C=C(\C)[C@@H](OC)[C@@H](C)[C@@H]2O[C@H](/C=C/C=C/C=C(\C)C(=O)c3c(O)ccn(C)c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)C1(C)C,[M+H]+,422164,422166,811.43755,11,15.0,C/C=C/C=C/[C@@H]1O[C@](O)([C@H](CC)C(=O)NC/C=C/C=C(\C)[C@@H](OC)[C@@H](C)[C@@H]2O[C@H](/C=C/C=C/C=C(\C)C(=O)c3c(O)ccn(C)c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)C1(C)C,4 +pos,test,54,POS-C000321,C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C,[M+H]+,428163,428165,1202.84864,3,60.0,C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C,9 +pos,test,55,POS-C000328,C/C=C1/CC2C(=O)Nc3cc(O)c(OC)cc3C(=O)N2C1,[M+H]+,93688,93690,289.11828,150,20.0,C/C=C1/CC2C(=O)Nc3cc(O)c(OC)cc3C(=O)N2C1,7 +pos,test,56,POS-C000329,C/C=C1/CN(C)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3cc4[nH]c5c(c4cc3OC)CCN3C[C@H]4C[C@H](CC)[C@H]3[C@@]5(C(=O)OC)C4)C[C@@H]1C2C(=O)OC,[M+H]+,421654,421656,705.40105,92,20.0,C/C=C1/CN(C)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3cc4[nH]c5c(c4cc3OC)CCN3C[C@H]4C[C@H](CC)[C@H]3[C@@]5(C(=O)OC)C4)C[C@@H]1C2C(=O)OC,4 +pos,test,57,POS-C000334,C/C=C1/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@@H]23,[M+H]+,531630,531632,336.18055,17,20.0,C/C=C1/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@@H]23,5 +pos,test,58,POS-C000344,C1=C2CCCN[C@H]2[C@@H]2C[C@H]1[C@H]1CCCCN1C2,[M+H]+,460330,460332,233.20122,19,20.0,C1=C2CCCN[C@H]2[C@@H]2C[C@H]1[C@H]1CCCCN1C2,5 +pos,test,59,POS-C000346,C1=CCC(c2nc(-c3nccc4[nH]ccc34)no2)C1,[M+H]+,58146,58148,253.10839,61,20.0,C1=CCC(c2nc(-c3c4cc[nH]c4ccn3)no2)C1,7 +pos,test,60,POS-C000348,C1=Cc2ccccc2C(N=C2SCCN2C2=NCCS2)c2ccccc21,[M+H]+,307426,307428,378.10932,150,20.0,C1=Cc2ccccc2C(N=C2SCCN2C2=NCCS2)c2ccccc12,4 +pos,test,61,POS-C000361,C1CNCCNCCNCCN1,[M+H]+,436643,436645,173.17607,46,45.0,C1CNCCNCCNCCN1,7 +pos,test,62,POS-C000366,C=C(C(=O)O)[C@@H]1CC[C@@]2(C)C=CC(=O)[C@@H](CCC3(O)C(=O)C=C[C@]4(C)CC[C@@H](C(=C)C(=O)O)C[C@@H]34)[C@@H]2C1,[M+H]+,406845,406847,511.26903,107,20.0,C=C(C(=O)O)[C@@H]1CC[C@@]2(C)C=CC(=O)[C@@H](CCC3(O)C(=O)C=C[C@]4(C)CC[C@@H](C(=C)C(=O)O)C[C@@H]34)[C@@H]2C1,7 +pos,test,63,POS-C000369,C=C(C(=O)OC1C[C@H]2CC[C@@H](C1)N2C)c1ccccc1,[M+H]+,185306,185308,272.1645,6,20.0,C=C(C(=O)OC1C[C@H]2CC[C@@H](C1)N2C)c1ccccc1,7 +pos,test,64,POS-C000372,C=C(C)C(=O)NCC(C)O,[M+H]+,501320,501322,144.1019,23,60.0,C=C(C)C(=O)NCC(C)O,7 +pos,test,65,POS-C000383,C=C(C)C1CCC2(C)CC1c1c(O)c3c(c(CC=C(C)C)c1O2)OC12C(=CC4CC1C(C)(C)OC2(CC=C(C)C(=O)O)C4=O)C3=O,[M+H]+,555754,555756,629.31089,121,60.0,C=C(C)C1CCC2(C)CC1c1c(O)c3c(c(CC=C(C)C)c1O2)OC12C(=CC4CC1C(C)(C)OC2(CC=C(C)C(=O)O)C4=O)C3=O,7 +pos,test,66,POS-C000391,C=C(C)[C@@H](CC=C(C)C)C[C@@]12C[C@@H](CC=C(C)C)C(C)(C)[C@@](CC=C(C)C)(C(=O)/C(=C(\O)c3ccc(O)c(O)c3)C1=O)C2=O,[M+H]+,418231,418233,603.36802,8,60.0,C=C(C)[C@@H](CC=C(C)C)C[C@@]12C[C@@H](CC=C(C)C)C(C)(C)[C@@](CC=C(C)C)(C(=O)/C(=C(\O)c3cc(O)c(O)cc3)C1=O)C2=O,4 +pos,test,67,POS-C000410,C=C(C)[C@]1(O)CC[C@]2(C)[C@H](CC=C(C)[C@]23Oc2cc(-c4cccnc4)oc(=O)c2[C@@H]3O)[C@@]12CCC(=O)OC2,[M+H]+,406146,406148,520.23298,128,30.0,C=C(C)[C@]1(O)CC[C@]2(C)[C@H](CC=C(C)[C@]23Oc2c(c(=O)oc(-c4cnccc4)c2)[C@@H]3O)[C@@]12CCC(=O)OC2,7 +pos,test,68,POS-C000411,C=C(C)[C@]12C[C@@H](C)[C@@]34OC(CCCCCCCCCCC)(O[C@@H]1C3C1O[C@]1(CO)[C@@H](O)[C@]1(O)C(=O)C(C)=CC41)O2,[M+H]+,554501,554503,561.34219,139,60.0,C=C(C)[C@]12C[C@@H](C)[C@@]34OC(CCCCCCCCCCC)(O[C@@H]1C3C1O[C@]1(CO)[C@@H](O)[C@]1(O)C(=O)C(C)=CC41)O2,7 +pos,test,69,POS-C000416,C=C(CCO)C(=O)OCC1OCC(OC(=O)C(=C)CCO[C@@H]2O[C@H](COC(=O)C(=C)CCO[C@@H]3O[C@H](COC(=O)C(=C)CCO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)C(O)C1O,[M+H]+,418394,418396,881.32851,13,60.0,C=C(CCO)C(=O)OCC1OCC(OC(=O)C(=C)CCO[C@@H]2O[C@H](COC(=O)C(=C)CCO[C@@H]3O[C@H](COC(=O)C(=C)CCO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)C(O)C1O,4 +pos,test,70,POS-C000438,C=C1C(=O)[C@@]23C(=O)O[C@H]4CCC(C)(C)[C@H]5[C@H](O)OC[C@@]45[C@@H]2CC[C@@H]1[C@H]3O,[M+H]+,297442,297444,363.18021,28,60.0,C=C1C(=O)[C@@]23C(=O)O[C@H]4CCC(C)(C)[C@H]5[C@H](O)OC[C@@]45[C@@H]2CC[C@@H]1[C@H]3O,7 +pos,test,71,POS-C000450,C=C1CCC(OC(C)=O)C2(C)CC3(O)OC(=O)C(C)=C3CC12,[M+H]+,470156,470158,307.154,13,30.0,C=C1CCC(OC(C)=O)C2(C)CC3(O)OC(=O)C(C)=C3CC12,4 +pos,test,72,POS-C000454,C=C1CCC[C@]2(C)C[C@@H]3OC(=O)C(C)=C3C[C@@H]12,[M+H]+,107400,107402,233.15361,108,30.0,C=C1CCC[C@]2(C)C[C@@H]3OC(=O)C(C)=C3C[C@@H]12,4 +pos,test,73,POS-C000476,C=C1[C@@H](C)[C@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@]23C(=O)C=CC(=O)[C@H](O)/C(C)=C\[C@@H](C)CC=C[C@H]3[C@@H]1O,[M+H]+,410676,410678,529.2697,26,20.0,C=C1[C@@H](C)[C@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@]23C(=O)C=CC(=O)[C@H](O)/C(C)=C\[C@@H](C)CC=C[C@H]3[C@@H]1O,7 +pos,test,74,POS-C000480,C=C1[C@H](OC(=O)c2ccccc2)C[C@H]2[C@@H](/C=C(\C)C(=O)[C@@]3(OC(C)=O)C[C@H](C)[C@H](OC(=O)c4ccccc4)[C@@H]3[C@H]1OC(C)=O)C2(C)C,[M+H]+,417855,417857,643.29016,17,20.0,C=C1[C@H](OC(=O)c2ccccc2)C[C@H]2[C@@H](/C=C(\C)C(=O)[C@@]3(OC(C)=O)C[C@H](C)[C@H](OC(=O)c4ccccc4)[C@@H]3[C@H]1OC(C)=O)C2(C)C,12 +pos,test,75,POS-C000494,C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1,[M+H]+,376042,376044,441.20335,80,20.0,C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1,15 +pos,test,76,POS-C000496,C=CC(=O)N1CCC[C@@H](n2nc(C(=O)Nc3ccc(CC(=O)N(C)C)c(C)c3C)c3c(N)ncnc32)C1,[M+H]+,551558,551560,505.26701,19,20.0,C=CC(=O)N1CCC[C@@H](n2nc(C(=O)Nc3c(C)c(C)c(CC(=O)N(C)C)cc3)c3c(N)ncnc32)C1,5 +pos,test,77,POS-C000501,C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4cccc(C)c24)C3)C[C@@H]1CC#N,[M+H]+,412729,412731,566.3238,35,20.0,C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4cccc(C)c24)C3)C[C@@H]1CC#N,4 +pos,test,78,POS-C000503,C=CC(=O)N1CC[C@@H](Oc2nc(Nc3ccc(N4CCC(N5CCN(C)CC5)CC4)cc3)c(C(N)=O)nc2CC)C1,[M+H]+,406997,406999,563.34526,22,60.0,C=CC(=O)N1CC[C@@H](Oc2c(CC)nc(C(N)=O)c(Nc3ccc(N4CCC(N5CCN(C)CC5)CC4)cc3)n2)C1,7 +pos,test,79,POS-C000512,C=CC(=O)Nc1cc(Nc2ncc(C(=O)Nc3cc(NC(=O)c4cc(OC)c(OC)c(OC)c4)ccc3C)c(NC)n2)ccc1C,[M+H]+,412570,412572,626.27216,150,20.0,C=CC(=O)Nc1c(C)ccc(Nc2ncc(C(=O)Nc3c(C)ccc(NC(=O)c4cc(OC)c(OC)c(OC)c4)c3)c(NC)n2)c1,7 +pos,test,80,POS-C000514,C=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C,[M+H]+,393094,393096,520.22223,62,20.0,C=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C,7 +pos,test,81,POS-C000525,C=CC(=O)Nc1ccc(CN2C(=O)N(c3cc(OC)cc(OC)c3)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)cc1,[M+H]+,415032,415034,635.30888,5,20.0,C=CC(=O)Nc1ccc(CN2C(=O)N(c3cc(OC)cc(OC)c3)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)cc1,7 +pos,test,82,POS-C000535,C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3OC)ncc2C(F)(F)F)c1,[M+H]+,392224,392226,556.22785,22,45.0,C=CC(=O)Nc1cccc(Nc2nc(Nc3c(OC)cc(N4CCN(C(C)=O)CC4)cc3)ncc2C(F)(F)F)c1,13 +pos,test,83,POS-C000542,C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2Cl)c1,[M+H]+,366283,366285,465.18003,66,60.0,C=CC(=O)Nc1cc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2Cl)ccc1,7 +pos,test,84,POS-C000549,C=CC(C)(C)C12Nc3c(ccc4c3OC(C)(C)C=C4)C1(O)CC1C(=O)N3CCCC3C(=O)N12,[M+H]+,387919,387921,450.23873,39,20.0,C=CC(C)(C)C12Nc3c(ccc4c3OC(C)(C)C=C4)C1(O)CC1C(=O)N3CCCC3C(=O)N12,4 +pos,test,85,POS-C000558,C=CC(C)(C)c1[nH]cnc1/C=C1\NC(=O)C(C(C)C)NC1=O,[M+H]+,148999,149001,303.18155,13,20.0,C=CC(C)(C)c1c(/C=C2\NC(=O)C(C(C)C)NC2=O)nc[nH]1,7 +pos,test,86,POS-C000578,C=CC(N)CCC(=O)O,[M+H]+,500875,500877,130.08625,51,15.0,C=CC(N)CCC(=O)O,19 +pos,test,87,POS-C000580,C=CC1(C)CC(=O)C(C(CO)COC(C)=O)C12C(=O)Oc1cccc(C)c1C2=O,[M+H]+,338780,338782,401.15948,40,20.0,C=CC1(C)CC(=O)C(C(CO)COC(C)=O)C12C(=O)Oc1cccc(C)c1C2=O,4 +pos,test,88,POS-C000582,C=CC1(C)CC(OC(=O)/C(C)=C\COC(C)=O)C(C(=C)C(=O)O)C(O)C1C(=C)CO,[M+H]+,345658,345660,423.20134,88,15.0,C=CC1(C)CC(OC(=O)/C(C)=C\COC(C)=O)C(C(=C)C(=O)O)C(O)C1C(=C)CO,7 +pos,test,89,POS-C000583,C=CC1(C)CC(OC(=O)C(=C)C(O)COC(C)=O)C(C(=C)C(=O)OC)C(O)C1C(=C)CO,[M+H]+,360527,360529,453.21191,142,20.0,C=CC1(C)CC(OC(=O)C(=C)C(O)COC(C)=O)C(C(=C)C(=O)OC)C(O)C1C(=C)CO,7 +pos,test,90,POS-C000587,C=CC1=C(C)C2=NC1=CC1=NC(=CC3=C(C)C4=C(O)CC(=C5NC(=C2)[C@@H](C)[C@@H]5CCC(=O)O)C4=N3)C(CC)=C1C,[M+H]+,498670,498672,535.27037,8,20.0,C=CC1=C(C)C2=NC1=CC1=NC(=CC3=C(C)C4=C(O)CC(=C5NC(=C2)[C@@H](C)[C@@H]5CCC(=O)O)C4=N3)C(CC)=C1C,3 +pos,test,91,POS-C000594,C=CCC(F)(F)C(=O)N1CCN(c2cc(-c3cccnc3)[nH]n2)CC1,[M+H]+,174346,174348,348.16304,39,60.0,C=CCC(F)(F)C(=O)N1CCN(c2n[nH]c(-c3cnccc3)c2)CC1,7 +pos,test,92,POS-C000595,C=CCC1(C(=O)N2CCC(c3nc(C)no3)C2)CCOCC1,[M+H]+,150671,150673,306.18122,67,20.0,C=CCC1(C(=O)N2CCC(c3nc(C)no3)C2)CCOCC1,4 +pos,test,93,POS-C000603,C=CCCCCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C,[M+H]+,407170,407172,453.33632,29,20.0,C=CCCCCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C,4 +pos,test,94,POS-C000604,C=CCCN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2,[M+H]+,105664,105666,245.16484,5,60.0,C=CCCN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2,7 +pos,test,95,POS-C000605,C=CCCS(=O)(=O)N1CCCc2c(cnn2C)C1,[M+H]+,32069,32071,270.12707,51,45.0,C=CCCS(=O)(=O)N1CCCc2c(cnn2C)C1,7 +pos,test,96,POS-C000606,C=CCCn1cc(-c2cc(C(=O)N3CCOCC3)cc3c2ncn3C)c2cc[nH]c2c1=O,[M+H]+,366640,366642,432.20302,22,45.0,C=CCCn1cc(-c2c3ncn(C)c3cc(C(=O)N3CCOCC3)c2)c2c([nH]cc2)c1=O,7 +pos,test,97,POS-C000617,C=CCN1CC(=O)N2[C@@H](Cc3ccc(OP(=O)(O)O)cc3)C(=O)N(Cc3cccc4cn(C)nc34)C[C@@H]2N1C(=O)NCc1ccccc1,[M+H]+,412603,412605,674.24866,63,20.0,C=CCN1CC(=O)N2[C@@H](Cc3ccc(OP(=O)(O)O)cc3)C(=O)N(Cc3cccc4cn(C)nc34)C[C@@H]2N1C(=O)NCc1ccccc1,4 +pos,test,98,POS-C000621,C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](OCCOCCOCCOCCOCCOCCOCCOC)CC[C@@]3(O)[C@H]1C5,[M+H]+,414578,414580,652.36914,3,20.0,C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](OCCOCCOCCOCCOCCOCCOCCOC)CC[C@@]3(O)[C@H]1C5,7 +pos,test,99,POS-C000632,C=CCNc1ncnc2ccc(Br)cc12,[M+H]+,10041,10043,264.01308,11,45.0,C=CCNc1c2cc(Br)ccc2ncn1,5 +pos,test,100,POS-C000633,C=CCOC(=O)N1C[C@@H](SC(C)=O)C[C@H]1CO,[M+H]+,448415,448417,260.0951,26,60.0,C=CCOC(=O)N1C[C@@H](SC(C)=O)C[C@H]1CO,4 +pos,test,101,POS-C000637,C=CCOc1ccccc1OCC(O)CNC(C)C,[M+H]+,113265,113267,266.17507,10,30.0,C=CCOc1ccccc1OCC(O)CNC(C)C,12 +pos,test,102,POS-C000643,C=CC[C@]12C[C@@H](OC)C(=O)C(OC)=C1O[C@@H](c1cc(OC)c3c(c1)OCO3)[C@@H]2C,[M+H]+,341741,341743,403.17513,72,30.0,C=CC[C@]12C[C@@H](OC)C(=O)C(OC)=C1O[C@@H](c1cc3c(OCO3)c(OC)c1)[C@@H]2C,7 +pos,test,103,POS-C000647,C=CCc1cc(OC)c(O)c(C(C)C(=O)c2ccc(OC)c(OC)c2)c1,[M+H]+,319096,319098,357.16965,59,20.0,C=CCc1cc(C(C)C(=O)c2cc(OC)c(OC)cc2)c(O)c(OC)c1,4 +pos,test,104,POS-C000658,C=CCn1c(CSc2ccccc2[N+](=O)[O-])n[nH]c1=S,[M+H]+,24614,24616,309.04744,53,30.0,C=CCn1c(CSc2ccccc2[N+](=O)[O-])n[nH]c1=S,4 +pos,test,105,POS-C000663,C=C[C@@H]1C2=CCOC(=O)C2=CO[C@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,[M+H]+,345502,345504,519.17083,66,20.0,C=C[C@@H]1C2=CCOC(=O)C2=CO[C@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,4 +pos,test,106,POS-C000685,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1C[C@@H]1N[C@H](C(=O)O)Cc2c1[nH]c1ccccc21,[M+H]+,399749,399751,575.22354,65,30.0,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1C[C@@H]1N[C@H](C(=O)O)Cc2c1[nH]c1ccccc21,7 +pos,test,107,POS-C000688,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3Cc4c([nH]c5ccccc5c4=O)[C@@H]3C[C@H]21,[M+H]+,386297,386299,513.18676,13,30.0,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3Cc4c([nH]c5ccccc5c4=O)[C@@H]3C[C@H]21,7 +pos,test,108,POS-C000691,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)OCC[C@H]21,[M+H]+,326110,326112,491.17592,68,20.0,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)OCC[C@H]21,4 +pos,test,109,POS-C000699,C=Cc1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)O)C(CCC(=O)O)=C4C)c(C)c3C=C,[M+H]+,413742,413744,563.26528,9,60.0,C=Cc1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)O)C(CCC(=O)O)=C4C)c(C)c3C=C,4 +pos,test,110,POS-C000706,CC#CC(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1,[M+H]+,374674,374676,455.18261,125,20.0,CC#CC(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1,31 +pos,test,111,POS-C000712,CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C,[M+H]+,550515,550517,473.2408,150,20.0,CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1nc3ccccc3c(C)n1)c(=O)n2C,12 +pos,test,112,POS-C000727,CC(=C\C(=O)O)/C=C(\C)CC(C)CCCCC(O)C(CO)C(=O)OC(CCCCC(C)C/C(C)=C/C(C)=C/C(=O)O)C(CO)C(=O)O,[M+H]+,416608,416610,667.40519,21,15.0,CC(=C\C(=O)O)/C=C(\C)CC(C)CCCCC(O)C(CO)C(=O)OC(CCCCC(C)C/C(C)=C/C(C)=C/C(=O)O)C(CO)C(=O)O,6 +pos,test,113,POS-C000742,CC(=O)C(C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1CCC(C)C,[M+H]+,111206,111208,339.14854,150,20.0,CC(=O)C(C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1CCC(C)C,4 +pos,test,114,POS-C000746,CC(=O)C1=C(C)NC(C)CC1=O,[M+H]+,442029,442031,168.1019,150,20.0,CC(=O)C1=C(C)NC(C)CC1=O,7 +pos,test,115,POS-C000770,CC(=O)COc1cc(OCC(C)=O)c2c(C)cc(=O)oc2c1,[M+H]+,129172,129174,305.10196,41,45.0,CC(=O)COc1cc(OCC(C)=O)c2c(C)cc(=O)oc2c1,9 +pos,test,116,POS-C000773,CC(=O)CSc1nc(SCC(C)=O)c2cnc(N3CCOCC3)nc2n1,[M+H]+,140322,140324,394.10021,97,45.0,CC(=O)CSc1nc2nc(N3CCOCC3)ncc2c(SCC(C)=O)n1,7 +pos,test,117,POS-C000789,CC(=O)N(C)C1CCN(C(=O)NCCc2cccc3[nH]ccc23)CC1,[M+H]+,268983,268985,343.21285,53,20.0,CC(=O)N(C)C1CCN(C(=O)NCCc2c3cc[nH]c3ccc2)CC1,4 +pos,test,118,POS-C000790,CC(=O)N(C)C1CCN(C(=O)NCc2csc3ccccc23)CC1,[M+H]+,227798,227800,346.15837,27,60.0,CC(=O)N(C)C1CCN(C(=O)NCc2csc3ccccc23)CC1,4 +pos,test,119,POS-C000793,CC(=O)N(C)C1CCN(c2c(C)c(C)nc3ncnn23)CC1,[M+H]+,111439,111441,303.19279,32,20.0,CC(=O)N(C)C1CCN(c2c(C)c(C)nc3ncnn23)CC1,3 +pos,test,120,POS-C000797,CC(=O)N(C)CC(=O)N1CCCC1Cc1cccc(F)c1,[M+H]+,145080,145082,293.16598,31,60.0,CC(=O)N(C)CC(=O)N1CCCC1Cc1cc(F)ccc1,4 +pos,test,121,POS-C000798,CC(=O)N(C)CC(=O)N1CCCc2c1ccc1c2ncn1C,[M+H]+,519346,519348,301.1659,150,20.0,CC(=O)N(C)CC(=O)N1CCCc2c3ncn(C)c3ccc21,4 +pos,test,122,POS-C000802,CC(=O)N(C)c1c(F)cccc1C(=O)O,[M+H]+,255,257,212.07175,9,20.0,CC(=O)N(C)c1c(C(=O)O)cccc1F,7 +pos,test,123,POS-C000805,CC(=O)N(C)c1ccc(NC(=O)c2ccc(-c3ccccc3)cc2)cc1,[M+H]+,331545,331547,345.15975,15,20.0,CC(=O)N(C)c1ccc(NC(=O)c2ccc(-c3ccccc3)cc2)cc1,7 +pos,test,124,POS-C000823,CC(=O)N(Cc1ccc(F)cc1)C1=C(NCc2ccccc2)C(=O)c2ccccc2C1=O,[M+H]+,383428,383430,429.1609,17,20.0,CC(=O)N(Cc1ccc(F)cc1)C1=C(NCc2ccccc2)C(=O)c2ccccc2C1=O,4 +pos,test,125,POS-C000832,CC(=O)N(c1ccccc1)C1CC(C)N(C(=O)C(C)C)c2ccccc21,[M+H]+,340781,340783,351.2067,46,60.0,CC(=O)N(c1ccccc1)C1CC(C)N(C(=O)C(C)C)c2ccccc21,4 +pos,test,126,POS-C000839,CC(=O)N1CC(C(=O)N2c3ccccc3CCC2C(=O)Nc2ccccc2)Oc2ccccc21,[M+H]+,496683,496685,456.19178,13,20.0,CC(=O)N1CC(C(=O)N2c3ccccc3CCC2C(=O)Nc2ccccc2)Oc2ccccc21,4 +pos,test,127,POS-C000848,CC(=O)N1CC2CC(C)N(c3ccc4nnc(C)n4n3)C2C1,[M+H]+,107207,107209,301.17713,90,20.0,CC(=O)N1CC2CC(C)N(c3ccc4nnc(C)n4n3)C2C1,11 +pos,test,128,POS-C000853,CC(=O)N1CC2CC(C1)c1cc([N+](=O)[O-])c([N+](=O)[O-])cc12,[M+H]+,40605,40607,292.0928,8,20.0,CC(=O)N1CC2CC(C1)c1cc([N+](=O)[O-])c([N+](=O)[O-])cc12,4 +pos,test,129,POS-C000856,CC(=O)N1CCC(C(=O)N2CC3(CC(c4ccccc4)C3)C2)CC1,[M+H]+,296530,296532,327.2067,83,20.0,CC(=O)N1CCC(C(=O)N2CC3(CC(c4ccccc4)C3)C2)CC1,7 +pos,test,130,POS-C000862,CC(=O)N1CCC(C(=O)NCc2nccnc2-c2ccco2)CC1,[M+H]+,469511,469513,329.16082,27,60.0,CC(=O)N1CCC(C(=O)NCc2nccnc2-c2ccco2)CC1,7 +pos,test,131,POS-C000869,CC(=O)N1CCC(C(=O)O)C1,[M+H]+,431596,431598,158.08117,54,30.0,CC(=O)N1CCC(C(=O)O)C1,4 +pos,test,132,POS-C000870,CC(=O)N1CCC(C(=O)O)CC1,[M+H]+,501729,501731,172.09682,103,20.0,CC(=O)N1CCC(C(=O)O)CC1,7 +pos,test,133,POS-C000875,CC(=O)N1CCC(CC(=O)N2CCCCC2CCN2CCCC2)CC1,[M+H]+,541152,541154,350.2802,12,60.0,CC(=O)N1CCC(CC(=O)N2CCCCC2CCN2CCCC2)CC1,7 +pos,test,134,POS-C000877,CC(=O)N1CCC(CN(C)C(=O)NCc2ccc(F)c(C)c2)C1,[M+H]+,470883,470885,322.19253,20,20.0,CC(=O)N1CCC(CN(C)C(=O)NCc2cc(C)c(F)cc2)C1,7 +pos,test,135,POS-C000881,CC(=O)N1CCC(CNC(=O)N2CCCN(CC(F)(F)F)CC2)CC1,[M+H]+,154528,154530,365.21589,74,60.0,CC(=O)N1CCC(CNC(=O)N2CCCN(CC(F)(F)F)CC2)CC1,7 +pos,test,136,POS-C000883,CC(=O)N1CCC(CNC(=O)c2cc[nH]c2C2CC2)CC1,[M+H]+,150357,150359,290.1863,14,15.0,CC(=O)N1CCC(CNC(=O)c2c(C3CC3)[nH]cc2)CC1,4 +pos,test,137,POS-C000884,CC(=O)N1CCC(CNC(=O)c2ccn(C)c2)CC1,[M+H]+,76760,76762,264.17065,15,20.0,CC(=O)N1CCC(CNC(=O)c2cn(C)cc2)CC1,4 +pos,test,138,POS-C000886,CC(=O)N1CCC(Cn2cnc3scc(-c4ccc(C)o4)c3c2=O)CC1,[M+H]+,256484,256486,372.13764,37,20.0,CC(=O)N1CCC(Cn2cnc3c(c(-c4ccc(C)o4)cs3)c2=O)CC1,4 +pos,test,139,POS-C000888,CC(=O)N1CCC(NC(=O)CCn2cc(Cl)cn2)c2ccccc21,[M+H]+,174208,174210,347.12693,22,20.0,CC(=O)N1CCC(NC(=O)CCn2cc(Cl)cn2)c2ccccc21,4 +pos,test,140,POS-C000891,CC(=O)N1CCC(NC(=O)NC(C)Cc2ccc(O)cc2)CC1,[M+H]+,194454,194456,320.19687,70,20.0,CC(=O)N1CCC(NC(=O)NC(C)Cc2ccc(O)cc2)CC1,4 +pos,test,141,POS-C000893,CC(=O)N1CCC(NC(=O)c2cc(-c3ccccc3)nc3c2c(C)nn3C)c2ccccc21,[M+H]+,384691,384693,440.2081,124,20.0,CC(=O)N1CCC(NC(=O)c2c3c(C)nn(C)c3nc(-c3ccccc3)c2)c2ccccc21,7 +pos,test,142,POS-C000902,CC(=O)N1CCC(c2nc(-c3ccc4c(c3)ncn4CCN3CCCC3)no2)CC1,[M+H]+,343621,343623,409.23465,15,20.0,CC(=O)N1CCC(c2nc(-c3ccc4c(c3)ncn4CCN3CCCC3)no2)CC1,7 +pos,test,143,POS-C000905,CC(=O)N1CCC2(CC1)CC(=O)c1ccc(OCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)cc1O2,[M+H]+,551121,551123,481.19693,9,30.0,CC(=O)N1CCC2(CC1)CC(=O)c1c(cc(OCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)cc1)O2,7 +pos,test,144,POS-C000909,CC(=O)N1CCCC(C(=O)NS(=O)(=O)c2ccc(C)c(C)c2)C1,[M+H]+,463964,463966,339.1373,34,60.0,CC(=O)N1CCCC(C(=O)NS(=O)(=O)c2cc(C)c(C)cc2)C1,4 +pos,test,145,POS-C000914,CC(=O)N1CCCCC1C(=O)N1CCN(c2ccc(F)cn2)CC1,[M+H]+,189729,189731,335.18778,16,15.0,CC(=O)N1CCCCC1C(=O)N1CCN(c2ncc(F)cc2)CC1,4 +pos,test,146,POS-C000927,CC(=O)N1CCCN(c2ccc(F)cc2NC(=O)NC(C)(C)CO)CC1,[M+H]+,235727,235729,367.214,38,20.0,CC(=O)N1CCCN(c2c(NC(=O)NC(C)(C)CO)cc(F)cc2)CC1,7 +pos,test,147,POS-C000929,CC(=O)N1CCCc2cc(NC(=O)Cc3ccc(-c4ccccc4)cc3)ccc21,[M+H]+,375553,375555,385.19105,50,20.0,CC(=O)N1CCCc2cc(NC(=O)Cc3ccc(-c4ccccc4)cc3)ccc21,7 +pos,test,148,POS-C000933,CC(=O)N1CCCc2ccc(S(=O)(=O)N(Cc3ccc(C#N)cc3)CC(C)C)cc21,[M+H]+,547573,547575,426.18459,49,60.0,CC(=O)N1CCCc2c1cc(S(=O)(=O)N(Cc1ccc(C#N)cc1)CC(C)C)cc2,4 +pos,test,149,POS-C000939,CC(=O)N1CCN(C(=O)Cc2cc(-c3cccs3)on2)CC1,[M+H]+,96807,96809,320.10634,15,20.0,CC(=O)N1CCN(C(=O)Cc2cc(-c3cccs3)on2)CC1,4 +pos,test,150,POS-C000941,CC(=O)N1CCN(C(=O)NCCc2ccc(Cl)cc2)CCC12CCOCC2,[M+H]+,484740,484742,394.18919,42,60.0,CC(=O)N1CCN(C(=O)NCCc2ccc(Cl)cc2)CCC12CCOCC2,4 +pos,test,151,POS-C000946,CC(=O)N1CCN(C(=O)c2cn(Cc3ccc(F)cc3)nc2OCc2ccc(F)cc2)CC1,[M+H]+,365221,365223,455.18892,20,30.0,CC(=O)N1CCN(C(=O)c2cn(Cc3ccc(F)cc3)nc2OCc2ccc(F)cc2)CC1,7 +pos,test,152,POS-C000949,CC(=O)N1CCN(C(C)c2nc(C(C)C)no2)CC1,[M+H]+,52979,52981,267.18155,95,20.0,CC(=O)N1CCN(C(C)c2nc(C(C)C)no2)CC1,4 +pos,test,153,POS-C000955,CC(=O)N1CCN(CC#CCOC2CCN(c3nccn4nccc34)CC2)CC1,[M+H]+,324628,324630,397.23465,16,20.0,CC(=O)N1CCN(CC#CCOC2CCN(c3nccn4nccc34)CC2)CC1,7 +pos,test,154,POS-C000959,CC(=O)N1CCN(CCOc2ccc(C3CCN(C4=Nn5c(nnc5C(F)(F)F)CC4)CC3)cc2)CC1,[M+H]+,381105,381107,520.26423,60,45.0,CC(=O)N1CCN(CCOc2ccc(C3CCN(C4=Nn5c(nnc5C(F)(F)F)CC4)CC3)cc2)CC1,21 +pos,test,155,POS-C000961,CC(=O)N1CCN(Cc2cn(CCOc3cccc4ccccc34)nn2)CC1,[M+H]+,320537,320539,380.2081,150,20.0,CC(=O)N1CCN(Cc2cn(CCOc3cccc4ccccc34)nn2)CC1,7 +pos,test,156,POS-C000965,CC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)c2ccccc21,[M+H]+,468048,468050,331.11109,16,60.0,CC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)c2ccccc21,4 +pos,test,157,POS-C000970,CC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)Nc2cccnc2)cn3C2CC2)CC1,[M+H]+,548856,548858,450.19359,48,45.0,CC(=O)N1CCN(c2c(F)cc3c(=O)c(C(=O)Nc4cnccc4)cn(C4CC4)c3c2)CC1,4 +pos,test,158,POS-C000976,CC(=O)N1CCN(c2ccccc2NC(=O)c2sc3ccccc3c2Cl)CC1,[M+H]+,307811,307813,414.10375,40,45.0,CC(=O)N1CCN(c2ccccc2NC(=O)c2sc3ccccc3c2Cl)CC1,4 +pos,test,159,POS-C000979,CC(=O)N1CCN(c2ncnc3[nH]c(C)c(C)c23)CC1,[M+H]+,73946,73948,274.16624,52,60.0,CC(=O)N1CCN(c2c3c(C)c(C)[nH]c3ncn2)CC1,7 +pos,test,160,POS-C000987,CC(=O)N1CCc2c(c(Nc3ccc(-c4cnn(C)c4)cc3F)nn2[C@H]2CCOC2)C1,[M+H]+,339245,339247,425.20958,58,20.0,CC(=O)N1CCc2c(C1)c(Nc1c(F)cc(-c3cn(C)nc3)cc1)nn2[C@H]1CCOC1,4 +pos,test,161,POS-C000989,CC(=O)N1CCc2cc(C(=O)NCC(O)c3cc(C)cc(C)c3)ccc21,[M+H]+,487728,487730,353.18597,22,20.0,CC(=O)N1CCc2c1ccc(C(=O)NCC(O)c1cc(C)cc(C)c1)c2,4 +pos,test,162,POS-C000991,CC(=O)N1CCc2cc(C(=O)O)ccc21,[M+H]+,12193,12195,206.08117,15,30.0,CC(=O)N1CCc2c1ccc(C(=O)O)c2,4 +pos,test,163,POS-C000992,CC(=O)N1CCc2cc(C)c(S(=O)(=O)N3CCOCC3)cc21,[M+H]+,106069,106071,325.12165,21,60.0,CC(=O)N1CCc2cc(C)c(S(=O)(=O)N3CCOCC3)cc21,6 +pos,test,164,POS-C001010,CC(=O)N1CCc2sc(C(=O)O)cc2C1,[M+H]+,2187,2189,226.05324,39,30.0,CC(=O)N1CCc2c(cc(C(=O)O)s2)C1,7 +pos,test,165,POS-C001011,CC(=O)N1CCc2sc(S(=O)(=O)N3CCN(c4ccccc4F)CC3)cc2C1,[M+H]+,258463,258465,424.11594,22,60.0,CC(=O)N1CCc2sc(S(=O)(=O)N3CCN(c4ccccc4F)CC3)cc2C1,7 +pos,test,166,POS-C001015,CC(=O)N1C[C@H](O)C[C@@H]1C(=O)NC(C)c1ccc(NC(=O)C2CC2)cc1,[M+H]+,267258,267260,360.19178,78,20.0,CC(=O)N1C[C@H](O)C[C@@H]1C(=O)NC(C)c1ccc(NC(=O)C2CC2)cc1,4 +pos,test,167,POS-C001016,CC(=O)N1C[C@H](O)C[C@@H]1C(=O)N[C@H]1CN(CC(F)(F)F)C[C@@H]1c1ccccc1,[M+H]+,263761,263763,400.18425,6,30.0,CC(=O)N1C[C@H](O)C[C@@H]1C(=O)N[C@H]1CN(CC(F)(F)F)C[C@@H]1c1ccccc1,7 +pos,test,168,POS-C001022,CC(=O)N1Cc2ccc(NS(=O)(=O)c3cc(F)cc(Cl)c3)cc2C1,[M+H]+,119898,119900,369.04704,30,60.0,CC(=O)N1Cc2c(cc(NS(=O)(=O)c3cc(Cl)cc(F)c3)cc2)C1,7 +pos,test,169,POS-C001028,CC(=O)N1N=C(c2ccccc2NS(C)(=O)=O)CC1c1cccc2nccnc12,[M+H]+,280678,280680,410.12814,150,20.0,CC(=O)N1N=C(c2ccccc2NS(C)(=O)=O)CC1c1c2nccnc2ccc1,4 +pos,test,170,POS-C001034,CC(=O)N1c2ccccc2CC1C(=O)O,[M+H]+,12167,12169,206.08117,94,20.0,CC(=O)N1c2ccccc2CC1C(=O)O,4 +pos,test,171,POS-C001037,CC(=O)N=C(Nc1nc(C)cc(C)n1)Nc1ccc(Cl)cc1Cl,[M+H]+,89131,89133,352.07264,11,30.0,CC(=O)N=C(Nc1nc(C)cc(C)n1)Nc1ccc(Cl)cc1Cl,4 +pos,test,172,POS-C001038,CC(=O)N=C1SC2CS(=O)(=O)CC2N1c1ccccc1,[M+H]+,42253,42255,311.05186,64,20.0,CC(=O)N=C1SC2CS(=O)(=O)CC2N1c1ccccc1,7 +pos,test,173,POS-C001045,CC(=O)NC(C(=O)OC1CCC(C)(C)C2CC=C3C(=O)OCC3C12C)C(C)C,[M+H]+,346617,346619,392.24315,16,20.0,CC(=O)NC(C(=O)OC1CCC(C)(C)C2CC=C3C(=O)OCC3C12C)C(C)C,4 +pos,test,174,POS-C001059,CC(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NC(CO)C(=O)NC(CO)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(CCC(=O)O)C(=O)NC(CCC(N)=O)C(=O)O,[M+H]+,419084,419086,911.44689,3,60.0,CC(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NC(CO)C(=O)NC(CO)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(CCC(=O)O)C(=O)NC(CCC(N)=O)C(=O)O,2 +pos,test,175,POS-C001073,CC(=O)NC1(C(=O)O)CCC(C)CC1,[M+H]+,5743,5745,200.12812,20,20.0,CC(=O)NC1(C(=O)O)CCC(C)CC1,7 +pos,test,176,POS-C001074,CC(=O)NC1(C(=O)O)CCC(c2ccccc2)CC1,[M+H]+,104683,104685,262.14377,29,60.0,CC(=O)NC1(C(=O)O)CCC(c2ccccc2)CC1,7 +pos,test,177,POS-C001079,CC(=O)NC1=NN(C(C)=O)C(C)(c2ccccc2)S1,[M+H]+,43512,43514,278.09577,35,60.0,CC(=O)NC1=NN(C(C)=O)C(C)(c2ccccc2)S1,4 +pos,test,178,POS-C001080,CC(=O)NC1=NN(C(C)=O)C(c2ccc(Br)cc2)S1,[M+H]+,449159,449161,341.99064,26,30.0,CC(=O)NC1=NN(C(C)=O)C(c2ccc(Br)cc2)S1,4 +pos,test,179,POS-C001082,CC(=O)NC1=NN(C(C)=O)C2(S1)C(=O)N(Cc1ccccc1)c1ccc(Br)cc12,[M+H]+,276062,276064,473.02775,41,20.0,CC(=O)NC1=NN(C(C)=O)C2(S1)C(=O)N(Cc1ccccc1)c1c2cc(Br)cc1,4 +pos,test,180,POS-C001092,CC(=O)NC1CCC(NCc2ccc3c(c2)oc(=O)n3C)CC1,[M+H]+,190168,190170,318.18122,11,15.0,CC(=O)NC1CCC(NCc2cc3c(cc2)n(C)c(=O)o3)CC1,4 +pos,test,181,POS-C001096,CC(=O)NC1CCCN(Cc2nc(-c3ccc(Cl)cc3)no2)C1,[M+H]+,137027,137029,335.12693,20,30.0,CC(=O)NC1CCCN(Cc2nc(-c3ccc(Cl)cc3)no2)C1,7 +pos,test,182,POS-C001106,CC(=O)NCC(=O)N1CCCC(Cc2nc(C3CC3)no2)C1,[M+H]+,111149,111151,307.17647,64,20.0,CC(=O)NCC(=O)N1CCCC(Cc2nc(C3CC3)no2)C1,4 +pos,test,183,POS-C001111,CC(=O)NCC(=O)NC1CCN(c2ccc(-c3cccc(F)c3)nn2)CC1,[M+H]+,258593,258595,372.18303,18,20.0,CC(=O)NCC(=O)NC1CCN(c2ccc(-c3cccc(F)c3)nn2)CC1,4 +pos,test,184,POS-C001113,CC(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)O,[M+H]+,423009,423011,1050.55784,13,20.0,CC(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)O,3 +pos,test,185,POS-C001116,CC(=O)NCC1CCCN(C)C1c1cnn(C)c1,[M+H]+,52916,52918,251.18664,109,60.0,CC(=O)NCC1CCCN(C)C1c1cn(C)nc1,7 +pos,test,186,POS-C001119,CC(=O)NCC1CCN(C(=O)c2ccc(-c3noc(C(F)(F)F)n3)cc2)CC1,[M+H]+,212983,212985,397.1482,11,20.0,CC(=O)NCC1CCN(C(=O)c2ccc(-c3noc(C(F)(F)F)n3)cc2)CC1,4 +pos,test,187,POS-C001120,CC(=O)NCC1CCN(C(=O)c2ccc(F)cc2C)CC1,[M+H]+,145086,145088,293.16598,46,30.0,CC(=O)NCC1CCN(C(=O)c2c(C)cc(F)cc2)CC1,7 +pos,test,188,POS-C001123,CC(=O)NCC1CCn2ncc(C(=O)Nc3ncc(C(C)(C)C)s3)c2C1,[M+H]+,233951,233953,376.18017,31,30.0,CC(=O)NCC1CCn2ncc(C(=O)Nc3ncc(C(C)(C)C)s3)c2C1,7 +pos,test,189,POS-C001127,CC(=O)NCCCCCCCCCC(C)(C)O,[M+H]+,455699,455701,244.2271,18,15.0,CC(=O)NCCCCCCCCCC(C)(C)O,4 +pos,test,190,POS-C001130,CC(=O)NCCCCN,[M+H]+,557452,557454,131.11789,46,20.0,CC(=O)NCCCCN,4 +pos,test,191,POS-C001136,CC(=O)NCCN(C)C(=O)c1ccccc1-c1ncc[nH]1,[M+H]+,100173,100175,287.15025,5,20.0,CC(=O)NCCN(C)C(=O)c1ccccc1-c1ncc[nH]1,7 +pos,test,192,POS-C001144,CC(=O)NCCc1cnc[nH]1,[M+H]+,431258,431260,154.09749,43,20.0,CC(=O)NCCc1cnc[nH]1,7 +pos,test,193,POS-C001151,CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)CO)CC3)c(F)c2)C(=O)O1,[M+H]+,475814,475816,395.17252,105,20.0,CC(=O)NC[C@H]1CN(c2cc(F)c(N3CCN(C(=O)CO)CC3)cc2)C(=O)O1,4 +pos,test,194,POS-C001153,CC(=O)NC[C@H]1CN(c2ccc(N3CCSCC3)c(F)c2)C(=O)O1,[M+H]+,141968,141970,354.12822,103,20.0,CC(=O)NC[C@H]1CN(c2cc(F)c(N3CCSCC3)cc2)C(=O)O1,4 +pos,test,195,POS-C001155,CC(=O)NCc1ccc(C(=O)N2CCCC2C(=O)Nc2nccs2)cc1,[M+H]+,219264,219266,373.13289,12,60.0,CC(=O)NCc1ccc(C(=O)N2CCCC2C(=O)Nc2nccs2)cc1,7 +pos,test,196,POS-C001156,CC(=O)NCc1ccc(C(=O)O)cc1,[M+H]+,1992,1994,194.08117,13,20.0,CC(=O)NCc1ccc(C(=O)O)cc1,4 +pos,test,197,POS-C001160,CC(=O)NCc1cn(CC2CCC(C)CC2)nn1,[M+H]+,52901,52903,251.18664,55,20.0,CC(=O)NCc1cn(CC2CCC(C)CC2)nn1,7 +pos,test,198,POS-C001162,CC(=O)NCc1nc(-c2ccc(N3CCSCC3)nc2)no1,[M+H]+,69815,69817,320.11757,81,20.0,CC(=O)NCc1nc(-c2ccc(N3CCSCC3)nc2)no1,4 +pos,test,199,POS-C001178,CC(=O)N[C@@H](CSSC[C@H](NC(C)=O)C(=O)O)C(=O)O,[M+H]+,447232,447234,325.05225,68,20.0,CC(=O)N[C@@H](CSSC[C@H](NC(C)=O)C(=O)O)C(=O)O,4 +pos,test,200,POS-C001179,CC(=O)N[C@@H](CSc1nc2c(=O)[nH]c(N)nc2n1Cc1ccc(F)cc1)C(=O)O,[M+H]+,467561,467563,421.10888,24,20.0,CC(=O)N[C@@H](CSc1nc2c(=O)[nH]c(N)nc2n1Cc1ccc(F)cc1)C(=O)O,4 +pos,test,201,POS-C001181,CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1,[M+H]+,329119,329121,473.12944,15,20.0,CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1,14 +pos,test,202,POS-C001188,CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)S,[M+H]+,359289,359291,491.17812,24,60.0,CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2c(C)ncs2)cc1)C(C)(C)S,4 +pos,test,203,POS-C001198,CC(=O)N[C@H]1[C@H](O[C@@H]2O[C@@H](C[C@@H](O)[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)[C@H](O)[C@H](O)[C@H]2NC(=O)/C=C/CCCCCCCCCCC(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O,[M+H]+,419272,419274,845.43901,21,20.0,CC(=O)N[C@H]1[C@H](O[C@@H]2O[C@@H](C[C@@H](O)[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)[C@H](O)[C@H](O)[C@H]2NC(=O)/C=C/CCCCCCCCCCC(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O,7 +pos,test,204,POS-C001210,CC(=O)Nc1c(C)cc(C)cc1C(=O)O,[M+H]+,14953,14955,208.09682,142,20.0,CC(=O)Nc1c(C)cc(C)cc1C(=O)O,4 +pos,test,205,POS-C001212,CC(=O)Nc1c(C)ccc(CNC(=O)CSc2nc(-c3ccccc3)cs2)c1C,[M+H]+,336080,336082,426.13045,10,30.0,CC(=O)Nc1c(C)ccc(CNC(=O)CSc2nc(-c3ccccc3)cs2)c1C,7 +pos,test,206,POS-C001215,CC(=O)Nc1c(I)c(C(=O)O)c(I)c(N(C)C(C)=O)c1I,[M+H]+,22599,22601,628.79258,5,30.0,CC(=O)Nc1c(I)c(N(C)C(C)=O)c(I)c(C(=O)O)c1I,3 +pos,test,207,POS-C001217,CC(=O)Nc1c(OCc2cncn2C)n(C)c2c(C)cccc12,[M+H]+,181007,181009,313.1659,60,45.0,CC(=O)Nc1c(OCc2cncn2C)n(C)c2c(C)cccc12,7 +pos,test,208,POS-C001225,CC(=O)Nc1cc(C2CC2)nn1C1CCS(=O)(=O)C1,[M+H]+,506074,506076,284.10634,55,60.0,CC(=O)Nc1cc(C2CC2)nn1C1CCS(=O)(=O)C1,7 +pos,test,209,POS-C001240,CC(=O)Nc1ccc(/C=N/NC(N)=S)cc1,[M+H]+,2925,2927,237.08046,23,20.0,CC(=O)Nc1ccc(/C=N/NC(N)=S)cc1,4 +pos,test,210,POS-C001241,CC(=O)Nc1ccc(C(=O)CS(=O)(=O)c2ccc(C)cc2)cc1,[M+H]+,169723,169725,332.0951,17,60.0,CC(=O)Nc1ccc(C(=O)CS(=O)(=O)c2ccc(C)cc2)cc1,4 +pos,test,211,POS-C001253,CC(=O)Nc1ccc(C(=O)NCC2COc3ccccc32)cc1,[M+H]+,210361,210363,311.13902,12,20.0,CC(=O)Nc1ccc(C(=O)NCC2COc3ccccc32)cc1,4 +pos,test,212,POS-C001267,CC(=O)Nc1ccc(C2(C(=O)NCc3ccco3)CCC2)cc1,[M+H]+,217498,217500,313.15467,126,20.0,CC(=O)Nc1ccc(C2(C(=O)NCc3ccco3)CCC2)cc1,7 +pos,test,213,POS-C001279,CC(=O)Nc1ccc(Cc2ccc(NC(C)=O)cc2)cc1,[M+H]+,171405,171407,283.1441,15,20.0,CC(=O)Nc1ccc(Cc2ccc(NC(C)=O)cc2)cc1,7 +pos,test,214,POS-C001284,CC(=O)Nc1ccc(NC(=O)C2CCCN(c3ccc(-c4ccc(Cl)cc4)nn3)C2)cc1,[M+H]+,548846,548848,450.16913,12,30.0,CC(=O)Nc1ccc(NC(=O)C2CCCN(c3ccc(-c4ccc(Cl)cc4)nn3)C2)cc1,4 +pos,test,215,POS-C001290,CC(=O)Nc1ccc(NC(=O)CSc2nccn2C)cc1,[M+H]+,67147,67149,305.10667,11,20.0,CC(=O)Nc1ccc(NC(=O)CSc2nccn2C)cc1,7 +pos,test,216,POS-C001304,CC(=O)Nc1ccc(Nc2cc(C3CCC3)nc(C3CC3)n2)cc1,[M+H]+,259765,259767,323.18664,48,20.0,CC(=O)Nc1ccc(Nc2cc(C3CCC3)nc(C3CC3)n2)cc1,15 +pos,test,217,POS-C001317,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)N3CCCCCC3)CC2)cc1,[M+H]+,532121,532123,445.15739,32,60.0,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)N3CCCCCC3)CC2)cc1,4 +pos,test,218,POS-C001321,CC(=O)Nc1ccc(S(=O)(=O)NCCCN2CCOCC2)cc1,[M+H]+,112737,112739,342.1482,47,20.0,CC(=O)Nc1ccc(S(=O)(=O)NCCCN2CCOCC2)cc1,7 +pos,test,219,POS-C001323,CC(=O)Nc1ccc(S(=O)(=O)NCc2cccnc2)cc1,[M+H]+,64165,64167,306.09069,78,20.0,CC(=O)Nc1ccc(S(=O)(=O)NCc2cccnc2)cc1,7 +pos,test,220,POS-C001334,CC(=O)Nc1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1,[M+H]+,328767,328769,340.14444,99,20.0,CC(=O)Nc1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1,6 +pos,test,221,POS-C001339,CC(=O)Nc1cccc(-c2nc(-c3cccc(-c4ccn[nH]4)c3)no2)c1,[M+H]+,240603,240605,346.12985,5,20.0,CC(=O)Nc1cccc(-c2nc(-c3cccc(-c4ccn[nH]4)c3)no2)c1,7 +pos,test,222,POS-C001344,CC(=O)Nc1cccc(C(=O)O)c1C,[M+H]+,2053,2055,194.08117,34,60.0,CC(=O)Nc1cccc(C(=O)O)c1C,7 +pos,test,223,POS-C001355,CC(=O)Nc1cccc(NC(=O)CS(=O)(=O)Cc2ccccc2)c1,[M+H]+,171799,171801,347.106,20,20.0,CC(=O)Nc1cccc(NC(=O)CS(=O)(=O)Cc2ccccc2)c1,4 +pos,test,224,POS-C001356,CC(=O)Nc1cccc(NC(=O)N2CCCN(C(=O)C(C)C)CC2)c1,[M+H]+,235353,235355,347.20777,59,20.0,CC(=O)Nc1cc(NC(=O)N2CCCN(C(=O)C(C)C)CC2)ccc1,7 +pos,test,225,POS-C001357,CC(=O)Nc1cccc(NC(=O)c2cc3c(s2)CCOC3)c1,[M+H]+,127197,127199,317.09544,24,20.0,CC(=O)Nc1cc(NC(=O)c2cc3c(CCOC3)s2)ccc1,4 +pos,test,226,POS-C001369,CC(=O)Nc1cccc2ccc3c(c12)CN(Cc1ccccc1)CO3,[M+H]+,308474,308476,333.15975,33,30.0,CC(=O)Nc1c2c3c(ccc2ccc1)OCN(Cc1ccccc1)C3,9 +pos,test,227,POS-C001377,CC(=O)Nc1cnn(C2CCN(C(=O)COc3ccc(Cl)cc3Cl)C2)c1,[M+H]+,169994,169996,397.08287,34,60.0,CC(=O)Nc1cnn(C2CCN(C(=O)COc3ccc(Cl)cc3Cl)C2)c1,7 +pos,test,228,POS-C001384,CC(=O)Nc1nc(-c2ccc3c(c2)Cc2ccccc2-3)cs1,[M+H]+,200457,200459,307.08996,27,60.0,CC(=O)Nc1nc(-c2ccc3c(c2)Cc2ccccc2-3)cs1,7 +pos,test,229,POS-C001391,CC(=O)Nc1nc(C)c(-c2csc(Nc3ccccc3)n2)s1,[M+H]+,88622,88624,331.06818,67,20.0,CC(=O)Nc1nc(C)c(-c2csc(Nc3ccccc3)n2)s1,7 +pos,test,230,POS-C001398,CC(=O)Nc1nc2ccc(-c3cnc(C)c(NC(=O)OC4CCCCC4)c3)cc2s1,[M+H]+,338229,338231,425.16419,107,20.0,CC(=O)Nc1nc2c(cc(-c3cc(NC(=O)OC4CCCCC4)c(C)nc3)cc2)s1,23 +pos,test,231,POS-C001404,CC(=O)Nc1nsc(N2CCC(C(=O)N3CCN(c4cc(C)ccc4C)CC3)CC2)n1,[M+H]+,491155,491157,443.22237,39,20.0,CC(=O)Nc1nsc(N2CCC(C(=O)N3CCN(c4c(C)ccc(C)c4)CC3)CC2)n1,7 +pos,test,232,POS-C001411,CC(=O)OC(C)(C)C(=O)N1CCC(Oc2ccnc(C)n2)CC1,[M+H]+,151070,151072,322.17613,22,60.0,CC(=O)OC(C)(C)C(=O)N1CCC(Oc2ccnc(C)n2)CC1,7 +pos,test,233,POS-C001419,CC(=O)OC(C)(C)CCC(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)[C@@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C,[M+H]+,412032,412034,563.35784,3,15.0,CC(=O)OC(C)(C)CCC(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)[C@@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C,2 +pos,test,234,POS-C001425,CC(=O)OC1C(=O)N(Cc2ccccc2)C1c1ccc(C)cc1,[M+H]+,250674,250676,310.14377,71,20.0,CC(=O)OC1C(=O)N(Cc2ccccc2)C1c1ccc(C)cc1,4 +pos,test,235,POS-C001442,CC(=O)OC1CCC2(C)C(COc3ccc4ccc(=O)oc4c3)C(C)(O)CCC2C1(C)C,[M+H]+,388977,388979,443.24282,52,20.0,CC(=O)OC1CCC2(C)C(COc3cc4c(cc3)ccc(=O)o4)C(C)(O)CCC2C1(C)C,4 +pos,test,236,POS-C001455,CC(=O)OCC(=O)[C@@]12N=C(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C,[M+H]+,380972,380974,442.22241,81,45.0,CC(=O)OCC(=O)[C@@]12N=C(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C,12 +pos,test,237,POS-C001461,CC(=O)OCC1(C)C(OC(C)=O)CCC2(C)C1CC(O)C1(C)Oc3cc(-c4cccnc4)oc(=O)c3C(O)C21,[M+H]+,403463,403465,542.23846,84,20.0,CC(=O)OCC1(C)C(OC(C)=O)CCC2(C)C1CC(O)C1(C)Oc3c(c(=O)oc(-c4cnccc4)c3)C(O)C21,7 +pos,test,238,POS-C001464,CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CSC(=NC(C)C)NC(C)C)[C@H]2SC1,[M+H]+,271488,271490,473.1523,46,30.0,CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CSC(=NC(C)C)NC(C)C)[C@H]2SC1,7 +pos,test,239,POS-C001469,CC(=O)OCC1C(=O)CC2CCCC1N2C(=S)Nc1ccccc1,[M+H]+,224712,224714,347.14239,30,60.0,CC(=O)OCC1C(=O)CC2CCCC1N2C(=S)Nc1ccccc1,9 +pos,test,240,POS-C001470,CC(=O)OCC1OC(O[C@H]2CC[C@@]3(C)C(CC[C@]4(C)C3CC=C3[C@@H]5CC(C)(C)CC[C@]5(C(=O)O)CC[C@]34C)[C@]2(C)CO)C(O)C(O)C1OC1OC(C)C(O)C(OC2OCC(O)C(O)C2O)C1O,[M+H]+,556771,556773,955.52609,23,20.0,CC(=O)OCC1OC(O[C@H]2CC[C@@]3(C)C(CC[C@]4(C)C3CC=C3[C@@H]5CC(C)(C)CC[C@]5(C(=O)O)CC[C@]34C)[C@]2(C)CO)C(O)C(O)C1OC1OC(C)C(O)C(OC2OCC(O)C(O)C2O)C1O,4 +pos,test,241,POS-C001492,CC(=O)O[C@@H](C[C@@H]1C=C(C)C(=O)O1)[C@H](C)[C@H]1CCC2[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)C(C)(C)C3CC[C@@]2(C)[C@@]12COC(=O)C2,[M+H]+,422208,422210,853.45801,4,60.0,CC(=O)O[C@@H](C[C@@H]1C=C(C)C(=O)O1)[C@H](C)[C@H]1CCC2[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)C(C)(C)C3CC[C@@]2(C)[C@@]12COC(=O)C2,3 +pos,test,242,POS-C001503,CC(=O)O[C@@H]1C[C@]23C[C@@](C)(O)[C@H](CC[C@H]2[C@@](C)(O)[C@@H]2[C@@H]4O[C@@H]4C(C)(C)[C@@]12O)[C@H]3O,[M+H]+,346960,346962,411.23773,54,20.0,CC(=O)O[C@@H]1C[C@]23C[C@@](C)(O)[C@H](CC[C@H]2[C@@](C)(O)[C@@H]2[C@@H]4O[C@@H]4C(C)(C)[C@@]12O)[C@H]3O,4 +pos,test,243,POS-C001504,CC(=O)O[C@@H]1[C@@H](O)[C@@H](O)[C@H](O[C@H]2[C@H](Oc3c(-c4ccc(O)cc4)oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc(O)c4c3=O)O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@@H]2O)O[C@H]1C,[M+H]+,420087,420089,945.28704,28,20.0,CC(=O)O[C@@H]1[C@@H](O)[C@@H](O)[C@H](O[C@H]2[C@H](Oc3c(-c4ccc(O)cc4)oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc(O)c4c3=O)O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@@H]2O)O[C@H]1C,7 +pos,test,244,POS-C001507,CC(=O)O[C@@H]1[C@@H](O)[C@H](C)O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)cc(O)c3c2=O)[C@@H]1O,[M+H]+,402931,402933,621.1814,9,60.0,CC(=O)O[C@@H]1[C@@H](O)[C@H](C)O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)cc(O)c3c2=O)[C@@H]1O,4 +pos,test,245,POS-C001511,CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]([C@@]6(C)CC[C@@H](C(C)(C)O)O6)[C@@H](O)C[C@@]3(C)[C@@H]5C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]4C2(C)C)OC[C@H]1O,[M+H]+,422654,422656,869.48931,15,20.0,CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]([C@@]6(C)CC[C@@H](C(C)(C)O)O6)[C@@H](O)C[C@@]3(C)[C@@H]5C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]4C2(C)C)OC[C@H]1O,4 +pos,test,246,POS-C001517,CC(=O)O[C@@]12CO[C@@H]1C[C@@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C,[M+H]+,499989,499991,812.32767,18,20.0,CC(=O)O[C@@]12CO[C@@H]1C[C@@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C,4 +pos,test,247,POS-C001518,CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C,[M+H]+,421704,421706,808.35388,31,15.0,CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C,20 +pos,test,248,POS-C001536,CC(=O)O[C@H]1C[C@]2(O)[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1c1ccc(=O)oc1,[M+H]+,389430,389432,445.25847,18,30.0,CC(=O)O[C@H]1C[C@]2(O)[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1c1coc(=O)cc1,4 +pos,test,249,POS-C001548,CC(=O)O[C@H]1[C@H]2[C@H]([C@@H]3[C@@H](O)[C@@H]4[C@H]([C@H](C)C=C5OC(=O)[C@@](C)(O)[C@@]54C)[C@@]3(C)[C@H]1OC(C)=O)[C@@H](O)C(=O)[C@H]1C[C@@H]3O[C@@H]3[C@H](OC(C)=O)[C@]21C,[M+H]+,414227,414229,661.28547,5,20.0,CC(=O)O[C@H]1[C@H]2[C@H]([C@@H]3[C@@H](O)[C@@H]4[C@H]([C@H](C)C=C5OC(=O)[C@@](C)(O)[C@@]54C)[C@@]3(C)[C@H]1OC(C)=O)[C@@H](O)C(=O)[C@H]1C[C@@H]3O[C@@H]3[C@H](OC(C)=O)[C@]21C,3 +pos,test,250,POS-C001558,CC(=O)Oc1cc(C(C)C)c(OCCN(C)C)cc1C,[M+H]+,153991,153993,280.19072,8,20.0,CC(=O)Oc1cc(C(C)C)c(OCCN(C)C)cc1C,15 +pos,test,251,POS-C001562,CC(=O)Oc1ccc(-c2coc3cc4c(c(O)c3c2=O)C=CC(C)(C)O4)cc1,[M+H]+,329752,329754,379.11761,23,20.0,CC(=O)Oc1ccc(-c2coc3cc4c(c(O)c3c2=O)C=CC(C)(C)O4)cc1,4 +pos,test,252,POS-C001569,CC(=O)Oc1ccc(N2C(=O)C3C4C=CC(C4)C3C2=O)c(C)c1,[M+H]+,208322,208324,312.12303,30,20.0,CC(=O)Oc1ccc(N2C(=O)C3C4C=CC(C4)C3C2=O)c(C)c1,4 +pos,test,253,POS-C001580,CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C,[M+H]+,546411,546413,343.22677,115,20.0,CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C,12 +pos,test,254,POS-C001582,CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C,[M+H]+,326172,326174,331.22677,33,60.0,CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C,12 +pos,test,255,POS-C001588,CC(=O)[C@H]1CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C,[M+H]+,346249,346251,345.24242,38,20.0,CC(=O)[C@H]1CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C,12 +pos,test,256,POS-C001590,CC(=O)c1[nH]cc(CCC(=O)O)c1CC(=O)O,[M+H]+,15331,15333,240.08665,16,15.0,CC(=O)c1c(CC(=O)O)c(CCC(=O)O)c[nH]1,7 +pos,test,257,POS-C001594,CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O,[M+H]+,549598,549600,448.24555,52,60.0,CC(=O)c1c(C)c2cnc(Nc3ncc(N4CCNCC4)cc3)nc2n(C2CCCC2)c1=O,23 +pos,test,258,POS-C001596,CC(=O)c1c(C)nc(SCC(N)=O)c(C#N)c1-c1ccc(Cl)cc1,[M+H]+,158804,158806,360.0568,15,20.0,CC(=O)c1c(C)nc(SCC(N)=O)c(C#N)c1-c1ccc(Cl)cc1,4 +pos,test,259,POS-C001598,CC(=O)c1c(C)nn2c3ccccc3n(CCN3CCOCC3)c12,[M+H]+,225646,225648,327.18155,150,20.0,CC(=O)c1c(C)nn2c3ccccc3n(CCN3CCOCC3)c12,15 +pos,test,260,POS-C001599,CC(=O)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,[M+H]+,40438,40440,260.10297,26,20.0,CC(=O)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,4 +pos,test,261,POS-C001627,CC(=O)c1ccc(NC(=O)C(C)Cn2nc(C)c(C)c2C)cc1,[M+H]+,227654,227656,314.1863,12,20.0,CC(=O)c1ccc(NC(=O)C(C)Cn2nc(C)c(C)c2C)cc1,7 +pos,test,262,POS-C001629,CC(=O)c1ccc(NC(=O)CSc2nccc3ccccc23)cc1,[M+H]+,241622,241624,337.10053,12,15.0,CC(=O)c1ccc(NC(=O)CSc2nccc3ccccc23)cc1,7 +pos,test,263,POS-C001631,CC(=O)c1ccc(NC(=O)Cn2nc3c(cc2=O)CCCC3)cc1,[M+H]+,213875,213877,326.14992,52,20.0,CC(=O)c1ccc(NC(=O)Cn2nc3c(cc2=O)CCCC3)cc1,4 +pos,test,264,POS-C001642,CC(=O)c1ccc(S(=O)(=O)N2CCc3ncncc3C2)cc1,[M+H]+,90766,90768,318.09069,20,20.0,CC(=O)c1ccc(S(=O)(=O)N2CCc3ncncc3C2)cc1,4 +pos,test,265,POS-C001646,CC(=O)c1ccc2c(c1)C=CC(C)(C)O2,[M+H]+,42647,42649,203.10666,21,20.0,CC(=O)c1ccc2c(c1)C=CC(C)(C)O2,4 +pos,test,266,POS-C001655,CC(=O)c1cccc(NC(=O)C2(c3ccc(Cl)cc3)CCCC2)c1,[M+H]+,281589,281591,342.12553,27,20.0,CC(=O)c1cccc(NC(=O)C2(c3ccc(Cl)cc3)CCCC2)c1,7 +pos,test,267,POS-C001659,CC(=O)c1cccc(NC(=O)CS(=O)(=O)c2ccc(F)cc2)c1,[M+H]+,120945,120947,336.07003,8,20.0,CC(=O)c1cccc(NC(=O)CS(=O)(=O)c2ccc(F)cc2)c1,4 +pos,test,268,POS-C001661,CC(=O)c1cccc(NC(=O)Cn2cc(-c3ccc(C)cc3)c(N(C)C)n2)c1,[M+H]+,338046,338048,377.1972,13,20.0,CC(=O)c1cccc(NC(=O)Cn2cc(-c3ccc(C)cc3)c(N(C)C)n2)c1,7 +pos,test,269,POS-C001665,CC(=O)c1cccc(NC(=O)c2ccc(-n3cccn3)nc2)c1,[M+H]+,160027,160029,307.11895,8,20.0,CC(=O)c1cccc(NC(=O)c2ccc(-n3cccn3)nc2)c1,4 +pos,test,270,POS-C001667,CC(=O)c1cccc(NC(=O)c2ccccc2CCc2ccccc2)c1,[M+H]+,350376,350378,344.1645,8,20.0,CC(=O)c1cc(NC(=O)c2ccccc2CCc2ccccc2)ccc1,7 +pos,test,271,POS-C001680,CC(=O)c1cn(CCC(=O)N[C@@H](CC(C)C)C(=O)O)c2ccccc12,[M+H]+,264374,264376,345.18088,18,20.0,CC(=O)c1cn(CCC(=O)N[C@@H](CC(C)C)C(=O)O)c2ccccc12,4 +pos,test,272,POS-C001695,CC(=O)c1oc2nc3c(c(C)nn3-c3ccccc3)c(-c3ccco3)c2c1N,[M+H]+,303789,303791,373.12952,18,60.0,CC(=O)c1c(N)c2c(nc3c(c2-c2ccco2)c(C)nn3-c2ccccc2)o1,3 +pos,test,273,POS-C001698,CC(=O)c1sc(NC(=O)c2ccnn2C)nc1-c1ccccc1,[M+H]+,516087,516089,327.09102,26,60.0,CC(=O)c1sc(NC(=O)c2ccnn2C)nc1-c1ccccc1,4 +pos,test,274,POS-C001701,CC(=O)c1sc2nsc(SCCN3CCOCC3)c2c1N,[M+H]+,46922,46924,344.05557,30,20.0,CC(=O)c1c(N)c2c(SCCN3CCOCC3)snc2s1,9 +pos,test,275,POS-C001707,CC(C(=O)N(C)Cc1cccc(F)c1)N1CCC(N2CCCC2=O)CC1,[M+H]+,298637,298639,362.22383,126,20.0,CC(C(=O)N(C)Cc1cc(F)ccc1)N1CCC(N2CCCC2=O)CC1,7 +pos,test,276,POS-C001714,CC(C(=O)N1CCC(c2ccc3cccnc3n2)CC1)n1cccn1,[M+H]+,256994,256996,336.18189,31,45.0,CC(C(=O)N1CCC(c2ccc3cccnc3n2)CC1)n1cccn1,7 +pos,test,277,POS-C001716,CC(C(=O)N1CCCCC1C(=O)N1CCOCC1)c1cccnc1,[M+H]+,233254,233256,332.19687,20,15.0,CC(C(=O)N1CCCCC1C(=O)N1CCOCC1)c1cnccc1,7 +pos,test,278,POS-C001724,CC(C(=O)N1CCNC(c2cccc(F)c2)C1)n1cnc2ccccc21,[M+H]+,284529,284531,353.17722,82,20.0,CC(C(=O)N1CCNC(c2cc(F)ccc2)C1)n1cnc2ccccc21,7 +pos,test,279,POS-C001727,CC(C(=O)N1CCc2ccccc2C1)S(=O)(=O)C1CCOCC1,[M+H]+,526314,526316,338.14205,53,60.0,CC(C(=O)N1CCc2ccccc2C1)S(=O)(=O)C1CCOCC1,6 +pos,test,280,POS-C001730,CC(C(=O)N1C[C@H](C(N)=O)[C@@H](C(F)(F)F)C1)c1cnn(C)c1,[M+H]+,46702,46704,319.13764,23,30.0,CC(C(=O)N1C[C@H](C(N)=O)[C@@H](C(F)(F)F)C1)c1cn(C)nc1,7 +pos,test,281,POS-C001743,CC(C(=O)NCC1CCOCC1)n1nc(C(F)(F)F)ccc1=O,[M+H]+,71166,71168,334.1373,24,60.0,CC(C(=O)NCC1CCOCC1)n1nc(C(F)(F)F)ccc1=O,4 +pos,test,282,POS-C001752,CC(C(=O)NCc1ccc(Cl)cc1Cl)N1C(=O)NC2(CCCC2)C1=O,[M+H]+,173810,173812,384.08762,95,20.0,CC(C(=O)NCc1c(Cl)cc(Cl)cc1)N1C(=O)NC2(CCCC2)C1=O,4 +pos,test,283,POS-C001765,CC(C(=O)Nc1ccc(F)c(F)c1)N1CCCC(n2cccn2)C1,[M+H]+,178935,178937,335.16779,4,20.0,CC(C(=O)Nc1cc(F)c(F)cc1)N1CCCC(n2cccn2)C1,7 +pos,test,284,POS-C001771,CC(C(=O)Nc1ccccc1-c1cn2ccccc2n1)n1nc(-c2cccs2)ccc1=O,[M+H]+,362069,362071,442.13322,9,60.0,CC(C(=O)Nc1ccccc1-c1cn2ccccc2n1)n1nc(-c2cccs2)ccc1=O,7 +pos,test,285,POS-C001778,CC(C(=O)Nc1ccon1)n1nc(-c2ccccc2)ccc1=O,[M+H]+,121531,121533,311.11387,72,20.0,CC(C(=O)Nc1ccon1)n1nc(-c2ccccc2)ccc1=O,4 +pos,test,286,POS-C001780,CC(C(=O)Nc1cnc2c(c1)COCC2)c1cccc(F)c1,[M+H]+,166813,166815,301.13468,79,20.0,CC(C(=O)Nc1cc2c(CCOC2)nc1)c1cc(F)ccc1,7 +pos,test,287,POS-C001785,CC(C(=O)Nc1nccs1)(c1ccccc1)c1ccccc1,[M+H]+,527944,527946,309.10561,19,60.0,CC(C(=O)Nc1nccs1)(c1ccccc1)c1ccccc1,7 +pos,test,288,POS-C001788,CC(C(=O)O)C(N)c1ccccc1,[M+H]+,3722,3724,180.1019,89,20.0,CC(C(=O)O)C(N)c1ccccc1,7 +pos,test,289,POS-C001797,CC(C(=O)O)N1CCNC1=O,[M+H]+,557346,557348,159.07642,65,60.0,CC(C(=O)O)N1CCNC1=O,4 +pos,test,290,POS-C001804,CC(C(=O)O)c1cccc(C(=O)c2ccccc2)c1,[M+H]+,121861,121863,255.10157,53,20.0,CC(C(=O)O)c1cc(C(=O)c2ccccc2)ccc1,4 +pos,test,291,POS-C001812,CC(C(=O)O)n1ccc2ccccc2c1=O,[M+H]+,23205,23207,218.08117,14,20.0,CC(C(=O)O)n1ccc2ccccc2c1=O,7 +pos,test,292,POS-C001821,CC(C(O)/C=C/C(C)(C)O)C1CCC2(C)C3C(=O)C=C4C(CCC(O)C4(C)C)C3(C)CCC12C,[M+H]+,407503,407505,473.36254,49,60.0,CC(C(O)/C=C/C(C)(C)O)C1CCC2(C)C3C(=O)C=C4C(CCC(O)C4(C)C)C3(C)CCC12C,7 +pos,test,293,POS-C001825,CC(C)(C#N)c1cc(Cn2cncn2)cc(C(C)(C)C#N)c1,[M+H]+,176738,176740,294.17132,5,20.0,CC(C)(C#N)c1cc(C(C)(C)C#N)cc(Cn2cncn2)c1,15 +pos,test,294,POS-C001832,CC(C)(C(=O)N1CCN(C(=O)c2ccccn2)CC1)N1CCOCC1,[M+H]+,235363,235365,347.20777,11,20.0,CC(C)(C(=O)N1CCN(C(=O)c2ccccn2)CC1)N1CCOCC1,4 +pos,test,295,POS-C001838,CC(C)(C(=O)NCc1cc2c([nH]c1=O)CCC2)c1ccccc1Br,[M+H]+,479531,479533,389.08592,25,60.0,CC(C)(C(=O)NCc1cc2c(CCC2)[nH]c1=O)c1ccccc1Br,4 +pos,test,296,POS-C001840,CC(C)(C(=O)NCc1cccc2c1CCOC2)N1C(=O)c2ccccc2C1=O,[M+H]+,334149,334151,379.16523,13,20.0,CC(C)(C(=O)NCc1cccc2c1CCOC2)N1C(=O)c2ccccc2C1=O,4 +pos,test,297,POS-C001842,CC(C)(C(=O)Nc1cc(C2CCCC2)[nH]n1)N1CCOCC1,[M+H]+,465140,465142,307.21285,23,30.0,CC(C)(C(=O)Nc1n[nH]c(C2CCCC2)c1)N1CCOCC1,7 +pos,test,298,POS-C001843,CC(C)(C(=O)Nc1ccc(CC2NC(=O)NC2=O)cc1)c1ccccc1,[M+H]+,482743,482745,352.16557,12,30.0,CC(C)(C(=O)Nc1ccc(CC2NC(=O)NC2=O)cc1)c1ccccc1,7 +pos,test,299,POS-C001853,CC(C)(C(=O)O)c1csc(-c2c(F)cccc2F)n1,[M+H]+,36731,36733,284.05513,24,60.0,CC(C)(C(=O)O)c1csc(-c2c(F)cccc2F)n1,7 +pos,test,300,POS-C001855,CC(C)(C(=O)O)c1csc(-c2ccccc2F)n1,[M+H]+,38361,38363,266.06455,7,20.0,CC(C)(C(=O)O)c1csc(-c2ccccc2F)n1,7 +pos,test,301,POS-C001856,CC(C)(C(=O)O)c1csc(I)n1,[M+H]+,433716,433718,297.93932,7,20.0,CC(C)(C(=O)O)c1csc(I)n1,4 +pos,test,302,POS-C001861,CC(C)(C(=O)c1cccnc1)c1cccnc1,[M+H]+,61452,61454,227.11789,18,20.0,CC(C)(C(=O)c1cnccc1)c1cnccc1,15 +pos,test,303,POS-C001878,CC(C)(C)C(=O)N1CCC(Cn2cc(-c3ccccn3)nn2)CC1,[M+H]+,233601,233603,328.21319,130,20.0,CC(C)(C)C(=O)N1CCC(Cn2cc(-c3ccccn3)nn2)CC1,7 +pos,test,304,POS-C001884,CC(C)(C)C(=O)N1CCN(C(=O)c2ccccc2-n2cccn2)CC1,[M+H]+,265123,265125,341.1972,40,60.0,CC(C)(C)C(=O)N1CCN(C(=O)c2ccccc2-n2cccn2)CC1,7 +pos,test,305,POS-C001890,CC(C)(C)C(=O)N1CCc2ccc(NC(=O)c3ccc(F)cc3Cl)cc21,[M+H]+,482338,482340,375.12701,7,20.0,CC(C)(C)C(=O)N1CCc2ccc(NC(=O)c3ccc(F)cc3Cl)cc21,7 +pos,test,306,POS-C001894,CC(C)(C)C(=O)NC(=S)Nc1ccc(OCC2CCCO2)cc1,[M+H]+,192783,192785,337.15804,30,60.0,CC(C)(C)C(=O)NC(=S)Nc1ccc(OCC2CCCO2)cc1,7 +pos,test,307,POS-C001896,CC(C)(C)C(=O)NC1CCC(C(=O)O)CC1,[M+H]+,33228,33230,228.15942,51,20.0,CC(C)(C)C(=O)NC1CCC(C(=O)O)CC1,7 +pos,test,308,POS-C001908,CC(C)(C)C(=O)NCc1ccnc(OC2CCOCC2)c1,[M+H]+,152475,152477,293.18597,17,20.0,CC(C)(C)C(=O)NCc1cc(OC2CCOCC2)ncc1,7 +pos,test,309,POS-C001911,CC(C)(C)C(=O)Nc1cc(C(F)(F)F)ccc1N1CCCC1,[M+H]+,144965,144967,315.16787,10,20.0,CC(C)(C)C(=O)Nc1cc(C(F)(F)F)ccc1N1CCCC1,12 +pos,test,310,POS-C001919,CC(C)(C)C(=O)Nc1ccccc1C(=O)NCCN1CCOCC1,[M+H]+,236103,236105,334.21252,11,30.0,CC(C)(C)C(=O)Nc1ccccc1C(=O)NCCN1CCOCC1,7 +pos,test,311,POS-C001923,CC(C)(C)C(=O)Nc1nc(CC(=O)NCc2c(F)cccc2F)cs1,[M+H]+,174298,174300,368.12388,24,20.0,CC(C)(C)C(=O)Nc1nc(CC(=O)NCc2c(F)cccc2F)cs1,4 +pos,test,312,POS-C001929,CC(C)(C)C(=O)Nc1nnc(-c2ccc3c(c2)OCO3)s1,[M+H]+,64137,64139,306.09069,18,45.0,CC(C)(C)C(=O)Nc1nnc(-c2ccc3c(c2)OCO3)s1,4 +pos,test,313,POS-C001930,CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2C(=O)[C@@H](N=CN3CCCCCC3)[C@H]2SC1(C)C,[M+H]+,327082,327084,440.22137,12,20.0,CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2C(=O)[C@@H](N=CN3CCCCCC3)[C@H]2SC1(C)C,15 +pos,test,314,POS-C001943,CC(C)(C)C(O)CN1CCN(c2ccnc3ccccc23)CC1,[M+H]+,536292,536294,314.22269,60,20.0,CC(C)(C)C(O)CN1CCN(c2ccnc3ccccc23)CC1,5 +pos,test,315,POS-C001949,CC(C)(C)C1CCc2c(C(=O)N/N=C/c3cccs3)csc2C1,[M+H]+,475412,475414,347.12463,34,45.0,CC(C)(C)C1CCc2c(C(=O)N/N=C/c3cccs3)csc2C1,7 +pos,test,316,POS-C001958,CC(C)(C)CC(=O)N1CC(CC(=O)O)c2ccccc21,[M+H]+,147167,147169,276.15942,31,30.0,CC(C)(C)CC(=O)N1CC(CC(=O)O)c2ccccc21,4 +pos,test,317,POS-C001965,CC(C)(C)CC(=O)Nc1nc(CC(=O)O)cs1,[M+H]+,17423,17425,257.09544,73,20.0,CC(C)(C)CC(=O)Nc1nc(CC(=O)O)cs1,4 +pos,test,318,POS-C001969,CC(C)(C)CC(C)(C)NC(=O)c1cc(-n2cnnc2)ccc1Cl,[M+H]+,189453,189455,335.16332,15,45.0,CC(C)(C)CC(C)(C)NC(=O)c1cc(-n2cnnc2)ccc1Cl,7 +pos,test,319,POS-C001986,CC(C)(C)Cc1nnc(NC(=O)CCCc2ccccc2)s1,[M+H]+,190729,190731,318.16346,45,20.0,CC(C)(C)Cc1nnc(NC(=O)CCCc2ccccc2)s1,7 +pos,test,320,POS-C001987,CC(C)(C)Cc1noc2ncc(C(=O)O)cc12,[M+H]+,450057,450059,235.10772,20,60.0,CC(C)(C)Cc1noc2c1cc(C(=O)O)cn2,4 +pos,test,321,POS-C001989,CC(C)(C)N(Cc1ccccc1)C(=O)c1cc2ccccc2o1,[M+H]+,285624,285626,308.1645,15,60.0,CC(C)(C)N(Cc1ccccc1)C(=O)c1cc2ccccc2o1,4 +pos,test,322,POS-C001994,CC(C)(C)N1CCC(c2ccccc2)(c2ccccc2)CC1,[M+H]+,322788,322790,294.22163,26,60.0,CC(C)(C)N1CCC(c2ccccc2)(c2ccccc2)CC1,7 +pos,test,323,POS-C001998,CC(C)(C)NC(=O)C1CCN(C(c2ccccc2)c2ccccc2)C1,[M+H]+,343021,343023,337.22744,13,60.0,CC(C)(C)NC(=O)C1CCN(C(c2ccccc2)c2ccccc2)C1,7 +pos,test,324,POS-C002000,CC(C)(C)NC(=O)C1CCN(CCCOc2ccccc2)C1,[M+H]+,236719,236721,305.22235,42,60.0,CC(C)(C)NC(=O)C1CCN(CCCOc2ccccc2)C1,7 +pos,test,325,POS-C002009,CC(C)(C)NC(=O)C1CCN(c2ccnc(C(F)(F)F)c2)C1,[M+H]+,105509,105511,316.16312,6,20.0,CC(C)(C)NC(=O)C1CCN(c2ccnc(C(F)(F)F)c2)C1,4 +pos,test,326,POS-C002014,CC(C)(C)NC(=O)C1CCN(c2ncc(Br)cn2)C1,[M+H]+,49824,49826,327.0815,48,20.0,CC(C)(C)NC(=O)C1CCN(c2ncc(Br)cn2)C1,4 +pos,test,327,POS-C002019,CC(C)(C)NC(=O)CCc1ccc2nc(-c3ccccc3)[nH]c2c1,[M+H]+,289315,289317,322.19139,21,20.0,CC(C)(C)NC(=O)CCc1ccc2nc(-c3ccccc3)[nH]c2c1,7 +pos,test,328,POS-C002022,CC(C)(C)NC(=O)COc1ccc(CNC2CCCCCC2)cc1,[M+H]+,301822,301824,333.25365,8,15.0,CC(C)(C)NC(=O)COc1ccc(CNC2CCCCCC2)cc1,4 +pos,test,329,POS-C002025,CC(C)(C)NC(=O)COc1ccc(CNn2nnnc2N)cc1,[M+H]+,77443,77445,320.18295,39,20.0,CC(C)(C)NC(=O)COc1ccc(CNn2nnnc2N)cc1,4 +pos,test,330,POS-C002026,CC(C)(C)NC(=O)CSCc1cc(-c2ccc(Cl)cc2)no1,[M+H]+,136739,136741,339.09285,92,20.0,CC(C)(C)NC(=O)CSCc1cc(-c2ccc(Cl)cc2)no1,4 +pos,test,331,POS-C002031,CC(C)(C)NC(=O)N1C2CCC1CC(n1cc(Cl)cn1)C2,[M+H]+,112011,112013,311.16332,19,20.0,CC(C)(C)NC(=O)N1C2CCC1CC(n1cc(Cl)cn1)C2,4 +pos,test,332,POS-C002035,CC(C)(C)NC(=O)N1CCC(Oc2cnc3ccccc3n2)C1,[M+H]+,188009,188011,315.18155,13,15.0,CC(C)(C)NC(=O)N1CCC(Oc2cnc3ccccc3n2)C1,15 +pos,test,333,POS-C002040,CC(C)(C)NC(=O)NC(=O)CN[C@H]1Cc2ccccc2O[C@@H]1C(F)(F)F,[M+H]+,186149,186151,374.1686,34,20.0,CC(C)(C)NC(=O)NC(=O)CN[C@H]1Cc2ccccc2O[C@@H]1C(F)(F)F,7 +pos,test,334,POS-C002046,CC(C)(C)NC(=O)Nc1cccc(C(=O)O)c1,[M+H]+,29331,29333,237.12337,32,30.0,CC(C)(C)NC(=O)Nc1cccc(C(=O)O)c1,7 +pos,test,335,POS-C002048,CC(C)(C)NC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CCN1,[M+H]+,79987,79989,286.21252,58,20.0,CC(C)(C)NC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CCN1,4 +pos,test,336,POS-C002051,CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1,[M+H]+,418069,418071,671.39155,79,20.0,CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1nc2ccccc2cc1,13 +pos,test,337,POS-C002060,CC(C)(C)NC(=O)c1cncn1C1CCN(c2ccc(-c3nnc(C(F)(F)F)o3)cn2)CC1,[M+H]+,317187,317189,464.20163,5,20.0,CC(C)(C)NC(=O)c1cncn1C1CCN(c2ncc(-c3nnc(C(F)(F)F)o3)cc2)CC1,4 +pos,test,338,POS-C002072,CC(C)(C)NC[C@H](O)COc1cccc2c1CCCC2=O,[M+H]+,471268,471270,292.19072,22,30.0,CC(C)(C)NC[C@H](O)COc1cccc2c1CCCC2=O,15 +pos,test,339,POS-C002088,CC(C)(C)OC(=O)N(CCC(=O)O)Cc1cccnc1,[M+H]+,455221,455223,281.14958,31,60.0,CC(C)(C)OC(=O)N(CCC(=O)O)Cc1cnccc1,7 +pos,test,340,POS-C002091,CC(C)(C)OC(=O)N1CC(CC2CCNCC2)C1,[M+H]+,79848,79850,255.2067,29,30.0,CC(C)(C)OC(=O)N1CC(CC2CCNCC2)C1,7 +pos,test,341,POS-C002108,CC(C)(C)OC(=O)N1CCC(CC(=O)N2C3CCC2CC(n2cncn2)C3)CC1,[M+H]+,327108,327110,404.26562,37,20.0,CC(C)(C)OC(=O)N1CCC(CC(=O)N2C3CCC2CC(n2cncn2)C3)CC1,7 +pos,test,342,POS-C002114,CC(C)(C)OC(=O)N1CCC(N)(c2ccccc2)CC1,[M+H]+,521055,521057,277.19105,81,20.0,CC(C)(C)OC(=O)N1CCC(N)(c2ccccc2)CC1,4 +pos,test,343,POS-C002117,CC(C)(C)OC(=O)N1CCC(OCc2nc(-c3ccncc3)no2)CC1,[M+H]+,231968,231970,361.18703,13,15.0,CC(C)(C)OC(=O)N1CCC(OCc2nc(-c3ccncc3)no2)CC1,7 +pos,test,344,POS-C002128,CC(C)(C)OC(=O)N1CCC2(CC1)CC(N)CO2,[M+H]+,53577,53579,257.18597,24,60.0,CC(C)(C)OC(=O)N1CCC2(CC1)CC(N)CO2,4 +pos,test,345,POS-C002130,CC(C)(C)OC(=O)N1CCC2(CC1)CNCCO2,[M+H]+,53563,53565,257.18597,70,20.0,CC(C)(C)OC(=O)N1CCC2(CC1)CNCCO2,7 +pos,test,346,POS-C002133,CC(C)(C)OC(=O)N1CCC2(CCC(=O)N2)CC1,[M+H]+,52776,52778,255.17032,6,20.0,CC(C)(C)OC(=O)N1CCC2(CCC(=O)N2)CC1,4 +pos,test,347,POS-C002175,CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(Br)[nH]1,[M+H]+,450605,450607,316.06552,76,20.0,CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(Br)[nH]1,4 +pos,test,348,POS-C002178,CC(C)(C)OC(=O)N1CCN(CC2CNC2)CC1,[M+H]+,53780,53782,256.20195,18,30.0,CC(C)(C)OC(=O)N1CCN(CC2CNC2)CC1,7 +pos,test,349,POS-C002183,CC(C)(C)OC(=O)N1CCN(c2ccc(Br)cn2)CC1,[M+H]+,75048,75050,342.08116,21,15.0,CC(C)(C)OC(=O)N1CCN(c2ccc(Br)cn2)CC1,4 +pos,test,350,POS-C002191,CC(C)(C)OC(=O)N1CCN(c2ncc(N)cn2)CC1,[M+H]+,52291,52293,280.1768,59,60.0,CC(C)(C)OC(=O)N1CCN(c2ncc(N)cn2)CC1,4 +pos,test,351,POS-C002199,CC(C)(C)OC(=O)N1CCN[C@@H](Cc2ccccc2)C1,[M+H]+,521050,521052,277.19105,74,20.0,CC(C)(C)OC(=O)N1CCN[C@@H](Cc2ccccc2)C1,4 +pos,test,352,POS-C002210,CC(C)(C)OC(=O)N1CCc2nc(I)[nH]c2C1,[M+H]+,17314,17316,350.036,39,20.0,CC(C)(C)OC(=O)N1CCc2nc(I)[nH]c2C1,7 +pos,test,353,POS-C002226,CC(C)(C)OC(=O)N1C[C@H]2C[C@@H]1C(C(=O)O)N2Cc1ccccc1,[M+H]+,231357,231359,333.18088,43,20.0,CC(C)(C)OC(=O)N1C[C@H]2C[C@@H]1C(C(=O)O)N2Cc1ccccc1,7 +pos,test,354,POS-C002235,CC(C)(C)OC(=O)NC1CCCN(Cc2cnc(Cl)s2)C1,[M+H]+,77694,77696,332.1194,37,30.0,CC(C)(C)OC(=O)NC1CCCN(Cc2cnc(Cl)s2)C1,7 +pos,test,355,POS-C002237,CC(C)(C)OC(=O)NC1CCN(C(c2cccc(F)c2)c2sc3ncnn3c2O)CC1,[M+H]+,321505,321507,448.18131,49,20.0,CC(C)(C)OC(=O)NC1CCN(C(c2cccc(F)c2)c2sc3ncnn3c2O)CC1,7 +pos,test,356,POS-C002241,CC(C)(C)OC(=O)NC1CCN(Cc2cnc(Cl)s2)CC1,[M+H]+,77705,77707,332.1194,13,20.0,CC(C)(C)OC(=O)NC1CCN(Cc2cnc(Cl)s2)CC1,7 +pos,test,357,POS-C002243,CC(C)(C)OC(=O)NC1CN(c2ncnc3ccsc23)C1,[M+H]+,72222,72224,307.12232,52,20.0,CC(C)(C)OC(=O)NC1CN(c2ncnc3ccsc23)C1,4 +pos,test,358,POS-C002256,CC(C)(C)OC(=O)NCCOc1cncc(Br)c1,[M+H]+,30012,30014,317.04953,18,60.0,CC(C)(C)OC(=O)NCCOc1cncc(Br)c1,4 +pos,test,359,POS-C002260,CC(C)(C)OC(=O)NC[C@H]1CCC(F)(F)CN1,[M+H]+,19011,19013,251.15656,55,60.0,CC(C)(C)OC(=O)NC[C@H]1CCC(F)(F)CN1,7 +pos,test,360,POS-C002264,CC(C)(C)OC(=O)NCc1nnc2ccc(Cl)nn12,[M+H]+,15485,15487,284.09088,11,20.0,CC(C)(C)OC(=O)NCc1nnc2ccc(Cl)nn12,4 +pos,test,361,POS-C002288,CC(C)(C)OC(=O)Nc1cnc2ccc(Br)cc2c1,[M+H]+,62632,62634,323.03897,65,20.0,CC(C)(C)OC(=O)Nc1cnc2ccc(Br)cc2c1,7 +pos,test,362,POS-C002295,CC(C)(C)O[C@H]1CN[C@H](C(=O)O)C1,[M+H]+,502564,502566,188.12812,40,30.0,CC(C)(C)O[C@H]1CN[C@H](C(=O)O)C1,7 +pos,test,363,POS-C002297,CC(C)(C)Oc1ccc(C(=O)O)nc1,[M+H]+,3896,3898,196.09682,24,20.0,CC(C)(C)Oc1cnc(C(=O)O)cc1,7 +pos,test,364,POS-C002299,CC(C)(C)S(=O)(=O)C1CCN(C(=O)c2ccc3ccccc3c2)C1,[M+H]+,535491,535493,346.14714,9,20.0,CC(C)(C)S(=O)(=O)C1CCN(C(=O)c2ccc3ccccc3c2)C1,9 +pos,test,365,POS-C002302,CC(C)(C)S(=O)(=O)c1cc2c(Nc3ccc4scnc4c3)ccnc2cc1O,[M+H]+,482095,482097,414.09406,32,60.0,CC(C)(C)S(=O)(=O)c1cc2c(Nc3cc4c(cc3)scn4)ccnc2cc1O,15 +pos,test,366,POS-C002309,CC(C)(C)Sc1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2ccc(OCc3ccc4ccccc4n3)cc12,[M+H]+,413788,413790,587.21297,12,60.0,CC(C)(C)Sc1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2c1cc(OCc1nc3ccccc3cc1)cc2,7 +pos,test,367,POS-C002310,CC(C)(C)[C@@H](CO)NC(=O)c1nn(-c2c[n+]([O-])ccn2)c2c1C[C@@H]1C[C@H]21,[M+H]+,229523,229525,358.18737,9,20.0,CC(C)(C)[C@@H](CO)NC(=O)c1nn(-c2ncc[n+]([O-])c2)c2c1C[C@@H]1C[C@H]21,7 +pos,test,368,POS-C002321,CC(C)(C)c1[nH]cnc1C(=O)O,[M+H]+,558355,558357,169.09715,37,60.0,CC(C)(C)c1c(C(=O)O)nc[nH]1,6 +pos,test,369,POS-C002330,CC(C)(C)c1cc(C(=O)NCc2cccnc2)nc2ccnn12,[M+H]+,177110,177112,310.16624,9,20.0,CC(C)(C)c1cc(C(=O)NCc2cccnc2)nc2ccnn12,7 +pos,test,370,POS-C002333,CC(C)(C)c1cc(C(=O)O)nn1Cc1cccnc1,[M+H]+,68755,68757,260.13935,150,20.0,CC(C)(C)c1cc(C(=O)O)nn1Cc1cnccc1,7 +pos,test,371,POS-C002344,CC(C)(C)c1cc(NC(=O)c2ccnc(OCC3CC3)c2)on1,[M+H]+,183379,183381,316.16557,45,20.0,CC(C)(C)c1noc(NC(=O)c2cc(OCC3CC3)ncc2)c1,7 +pos,test,372,POS-C002345,CC(C)(C)c1cc(NC(=O)c2csc3ccccc23)no1,[M+H]+,126905,126907,301.10053,130,20.0,CC(C)(C)c1cc(NC(=O)c2csc3ccccc23)no1,15 +pos,test,373,POS-C002348,CC(C)(C)c1ccc(-c2nc3ccccc3[nH]2)cc1,[M+H]+,171303,171305,251.15427,20,60.0,CC(C)(C)c1ccc(-c2nc3ccccc3[nH]2)cc1,5 +pos,test,374,POS-C002352,CC(C)(C)c1ccc(-c2nnc3sc(-c4ccc5c(c4)OCCO5)nn23)cc1,[M+H]+,309024,309026,393.13797,86,20.0,CC(C)(C)c1ccc(-c2nnc3sc(-c4ccc5c(c4)OCCO5)nn23)cc1,4 +pos,test,375,POS-C002369,CC(C)(C)c1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)N2CCOCC2)cc1,[M+H]+,547583,547585,426.18459,17,20.0,CC(C)(C)c1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)N2CCOCC2)cc1,4 +pos,test,376,POS-C002370,CC(C)(C)c1ccc(C(=O)NCC(=O)NC(C(=O)O)C2CC2)cc1,[M+H]+,231145,231147,333.18088,16,15.0,CC(C)(C)c1ccc(C(=O)NCC(=O)NC(C(=O)O)C2CC2)cc1,4 +pos,test,377,POS-C002374,CC(C)(C)c1ccc(C(=O)NCCCNC(=O)c2ccco2)cc1,[M+H]+,264219,264221,329.18597,17,30.0,CC(C)(C)c1ccc(C(=O)NCCCNC(=O)c2ccco2)cc1,7 +pos,test,378,POS-C002377,CC(C)(C)c1ccc(C(=O)NNC(=O)CCc2ccccc2)cc1,[M+H]+,292424,292426,325.19105,10,15.0,CC(C)(C)c1ccc(C(=O)NNC(=O)CCc2ccccc2)cc1,4 +pos,test,379,POS-C002378,CC(C)(C)c1ccc(C(=O)Nc2cc(-c3ccccn3)no2)cc1,[M+H]+,249377,249379,322.155,22,60.0,CC(C)(C)c1ccc(C(=O)Nc2cc(-c3ccccn3)no2)cc1,7 +pos,test,380,POS-C002401,CC(C)(C)c1ccc(N2CCN(Cc3ncon3)CC2)nn1,[M+H]+,111477,111479,303.19279,25,30.0,CC(C)(C)c1ccc(N2CCN(Cc3ncon3)CC2)nn1,7 +pos,test,381,POS-C002408,CC(C)(C)c1ccc(NC(=O)N2CCC(S(C)(=O)=O)C2)cc1,[M+H]+,464485,464487,325.15804,11,20.0,CC(C)(C)c1ccc(NC(=O)N2CCC(S(C)(=O)=O)C2)cc1,7 +pos,test,382,POS-C002416,CC(C)(C)c1ccc(OCC(=O)NNC(=O)C2CCCCC2)cc1,[M+H]+,271267,271269,333.21727,20,60.0,CC(C)(C)c1ccc(OCC(=O)NNC(=O)C2CCCCC2)cc1,4 +pos,test,383,POS-C002429,CC(C)(C)c1ccc(S(=O)(=O)N(C[C@H](O)[C@@H](N)c2ccc(OC(F)(F)F)cc2)C2CCC2)cc1,[M+H]+,370931,370933,501.20294,98,20.0,CC(C)(C)c1ccc(S(=O)(=O)N(C[C@H](O)[C@@H](N)c2ccc(OC(F)(F)F)cc2)C2CCC2)cc1,4 +pos,test,384,POS-C002433,CC(C)(C)c1ccc(S(=O)(=O)NCC(=O)N2CCCCC2)cc1,[M+H]+,471511,471513,339.17369,35,60.0,CC(C)(C)c1ccc(S(=O)(=O)NCC(=O)N2CCCCC2)cc1,7 +pos,test,385,POS-C002435,CC(C)(C)c1ccc(S(=O)(=O)NCc2ccc(C(=O)Nc3cccnc3)cc2)cc1,[M+H]+,354920,354922,424.16894,7,20.0,CC(C)(C)c1ccc(S(=O)(=O)NCc2ccc(C(=O)Nc3cnccc3)cc2)cc1,7 +pos,test,386,POS-C002441,CC(C)(C)c1ccc2nnc(C3CCN(C(=O)C4COc5ccccc5C4)CC3)n2n1,[M+H]+,369535,369537,420.2394,46,45.0,CC(C)(C)c1ccc2nnc(C3CCN(C(=O)C4COc5ccccc5C4)CC3)n2n1,4 +pos,test,387,POS-C002453,CC(C)(C)c1cn(C2CC3CCC(C2)N3CCc2ccccc2)nn1,[M+H]+,488810,488812,339.25432,9,20.0,CC(C)(C)c1cn(C2CC3CCC(C2)N3CCc2ccccc2)nn1,4 +pos,test,388,POS-C002455,CC(C)(C)c1cn(C2CC3CCC(C2)N3Cc2nnco2)nn1,[M+H]+,521267,521269,317.20844,24,20.0,CC(C)(C)c1cn(C2CC3CCC(C2)N3Cc2nnco2)nn1,4 +pos,test,389,POS-C002468,CC(C)(C)c1coc(CNC(=O)N2CCC[C@@H](C(=O)O)C2)n1,[M+H]+,112557,112559,310.17613,44,60.0,CC(C)(C)c1coc(CNC(=O)N2CCC[C@@H](C(=O)O)C2)n1,7 +pos,test,390,POS-C002469,CC(C)(C)c1csc(-c2csc(S(=O)(=O)N3CCN(c4ccccn4)CC3)c2)n1,[M+H]+,293234,293236,449.11341,32,20.0,CC(C)(C)c1csc(-c2csc(S(=O)(=O)N3CCN(c4ccccn4)CC3)c2)n1,7 +pos,test,391,POS-C002479,CC(C)(C)c1csc(NC(=O)CSc2ncccn2)n1,[M+H]+,507869,507871,309.08383,18,15.0,CC(C)(C)c1csc(NC(=O)CSc2ncccn2)n1,4 +pos,test,392,POS-C002486,CC(C)(C)c1nc(C(F)F)c(C(=O)O)o1,[M+H]+,559131,559133,220.07798,9,20.0,CC(C)(C)c1nc(C(F)F)c(C(=O)O)o1,4 +pos,test,393,POS-C002490,CC(C)(C)c1nc(CCNC(=O)N[C@H]2c3ccccc3C[C@H]2O)cs1,[M+H]+,267002,267004,360.17402,88,20.0,CC(C)(C)c1nc(CCNC(=O)N[C@H]2c3ccccc3C[C@H]2O)cs1,7 +pos,test,394,POS-C002492,CC(C)(C)c1nc(CNc2ccc3c(c2)CCCC(=O)N3)cs1,[M+H]+,228811,228813,330.16346,82,20.0,CC(C)(C)c1nc(CNc2cc3c(cc2)NC(=O)CCC3)cs1,7 +pos,test,395,POS-C002493,CC(C)(C)c1nc2c(c(N3CCN(c4cnsn4)CC3)n1)CCC2,[M+H]+,193693,193695,345.18559,10,60.0,CC(C)(C)c1nc2c(c(N3CCN(c4cnsn4)CC3)n1)CCC2,7 +pos,test,396,POS-C002512,CC(C)(C)c1nnc(C(=O)O)s1,[M+H]+,501086,501088,187.05357,83,20.0,CC(C)(C)c1nnc(C(=O)O)s1,4 +pos,test,397,POS-C002519,CC(C)(C)c1nnc(SCC(=O)c2ccccc2)n(N)c1=O,[M+H]+,100343,100345,319.12232,23,20.0,CC(C)(C)c1nnc(SCC(=O)c2ccccc2)n(N)c1=O,7 +pos,test,398,POS-C002527,CC(C)(C)c1nsc(N2CC(S(C)(=O)=O)C2)n1,[M+H]+,5538,5540,276.08349,111,45.0,CC(C)(C)c1nsc(N2CC(S(C)(=O)=O)C2)n1,7 +pos,test,399,POS-C002533,CC(C)(C)n1c(=O)c2ccc(F)cc2n1CC(=O)N1CCN(c2ccccc2)CC1,[M+H]+,356783,356785,411.21908,123,20.0,CC(C)(C)n1c(=O)c2ccc(F)cc2n1CC(=O)N1CCN(c2ccccc2)CC1,7 +pos,test,400,POS-C002537,CC(C)(C)n1cc(C(=O)N2CCCC2Cc2c(F)cccc2Cl)nn1,[M+H]+,223301,223303,365.15389,150,20.0,CC(C)(C)n1cc(C(=O)N2CCCC2Cc2c(F)cccc2Cl)nn1,7 +pos,test,401,POS-C002544,CC(C)(C)n1cc(CNC(=O)NCC2CCC2)c(=O)[nH]c1=O,[M+H]+,460429,460431,309.19212,34,20.0,CC(C)(C)n1cc(CNC(=O)NCC2CCC2)c(=O)[nH]c1=O,7 +pos,test,402,POS-C002552,CC(C)(C)n1nc(-c2ccc(Cl)cc2)c2c(N)ncnc21,[M+H]+,92254,92256,302.1167,150,20.0,CC(C)(C)n1nc(-c2ccc(Cl)cc2)c2c(N)ncnc21,4 +pos,test,403,POS-C002570,CC(C)(CC(=O)N1CCCC1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N,[M+H]+,153432,153434,325.20343,18,60.0,CC(C)(CC(=O)N1CCCC1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N,7 +pos,test,404,POS-C002574,CC(C)(CC1CCCN(C(=O)[C@H]2C3CCC(CC3)[C@@H]2C(F)(F)F)C1)C(N)=O,[M+H]+,301486,301488,389.24104,6,20.0,CC(C)(CC1CCCN(C(=O)[C@H]2C3CCC(CC3)[C@@H]2C(F)(F)F)C1)C(N)=O,7 +pos,test,405,POS-C002575,CC(C)(CC1CCCN(c2ncncc2Cl)C1)C(N)=O,[M+H]+,76443,76445,297.14767,17,20.0,CC(C)(CC1CCCN(c2ncncc2Cl)C1)C(N)=O,4 +pos,test,406,POS-C002577,CC(C)(CCCCCC(O)CCCCCC(C)(C)C(=O)O)C(=O)O,[M+H]+,273376,273378,345.26355,9,60.0,CC(C)(CCCCCC(O)CCCCCC(C)(C)C(=O)O)C(=O)O,4 +pos,test,407,POS-C002593,CC(C)(CO)NCc1ccc(-c2ccc(Cl)cc2Cl)o1,[M+H]+,94981,94983,314.07091,12,15.0,CC(C)(CO)NCc1ccc(-c2ccc(Cl)cc2Cl)o1,4 +pos,test,408,POS-C002596,CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO,[M+H]+,347412,347414,555.25168,9,20.0,CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO,4 +pos,test,409,POS-C002597,CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)O,[M+H]+,443419,443421,220.11795,39,60.0,CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)O,19 +pos,test,410,POS-C002599,CC(C)(CO)c1cc2cc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)c(F)cc2n1C[C@@H](O)CO,[M+H]+,385656,385658,521.1894,149,20.0,CC(C)(CO)c1cc2cc(NC(=O)C3(c4cc5c(cc4)OC(F)(F)O5)CC3)c(F)cc2n1C[C@@H](O)CO,12 +pos,test,411,POS-C002600,CC(C)(COCc1ccccc1)NC(=O)Nc1ccc(=O)n(Cc2ccccc2)c1,[M+H]+,368066,368068,406.21252,30,60.0,CC(C)(COCc1ccccc1)NC(=O)Nc1cn(Cc2ccccc2)c(=O)cc1,7 +pos,test,412,POS-C002601,CC(C)(C[C@@](O)(Cc1cc2ccncc2[nH]1)C(F)(F)F)c1cc(F)ccc1O,[M+H]+,482409,482411,397.15337,31,60.0,CC(C)(C[C@@](O)(Cc1cc2c(cncc2)[nH]1)C(F)(F)F)c1c(O)ccc(F)c1,6 +pos,test,413,POS-C002629,CC(C)(Nc1ccc(Cl)cc1)C(=O)O,[M+H]+,2400,2402,214.06293,51,20.0,CC(C)(Nc1ccc(Cl)cc1)C(=O)O,7 +pos,test,414,POS-C002631,CC(C)(O)C(C)(C)NC(=O)c1ccc(-n2cncn2)nc1,[M+H]+,510874,510876,290.16115,19,20.0,CC(C)(O)C(C)(C)NC(=O)c1cnc(-n2cncn2)cc1,4 +pos,test,415,POS-C002632,CC(C)(O)C(O)CCC(CO)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(O)C(O)C(C)(C)C1CC3,[M+H]+,554119,554121,509.38367,150,20.0,CC(C)(O)C(O)CCC(CO)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(O)C(O)C(C)(C)C1CC3,7 +pos,test,416,POS-C002636,CC(C)(O)C1CCCN1C(=O)[C@@H]1C[C@H]1c1ccccc1,[M+H]+,191663,191665,274.18016,150,20.0,CC(C)(O)C1CCCN1C(=O)[C@@H]1C[C@H]1c1ccccc1,4 +pos,test,417,POS-C002643,CC(C)(O)CN1CCN(C(=O)NC2CC(c3ccc(Cl)cc3)C2)CC1,[M+H]+,481005,481007,366.19428,9,30.0,CC(C)(O)CN1CCN(C(=O)NC2CC(c3ccc(Cl)cc3)C2)CC1,7 +pos,test,418,POS-C002653,CC(C)(O)[C@@H](O)COc1c2ccoc2cc2oc(=O)ccc12,[M+H]+,129233,129235,305.10196,45,20.0,CC(C)(O)[C@@H](O)COc1c2ccoc2cc2oc(=O)ccc12,7 +pos,test,419,POS-C002666,CC(C)(O)[C@H]1CC[C@@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]56C[C@@]46CC[C@]23C)O1,[M+H]+,420377,420379,785.46818,70,20.0,CC(C)(O)[C@H]1CC[C@@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]56C[C@@]46CC[C@]23C)O1,4 +pos,test,420,POS-C002670,CC(C)(O)c1ccc2c(c1)ncn2-c1cccc(-c2ccccc2C#N)c1,[M+H]+,348564,348566,354.16009,8,20.0,CC(C)(O)c1cc2c(cc1)n(-c1cccc(-c3ccccc3C#N)c1)cn2,3 +pos,test,421,POS-C002676,CC(C)(O)c1coc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)c1,[M+H]+,292738,292740,405.14787,44,60.0,CC(C)(O)c1coc(S(=O)(=O)NC(=O)Nc2c3CCCc3cc3c2CCC3)c1,4 +pos,test,422,POS-C002680,CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(O)COc1c2ccoc2cc2oc(=O)ccc12,[M+H]+,341597,341599,467.15479,42,60.0,CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(O)COc1c2ccc(=O)oc2cc2c1cco2,6 +pos,test,423,POS-C002683,CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1Cc2cc3ccc(=O)oc3cc2O1,[M+H]+,294303,294305,409.14931,14,60.0,CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1Cc2cc3ccc(=O)oc3cc2O1,7 +pos,test,424,POS-C002690,CC(C)(Oc1ccc(Cl)cc1)C(=O)NC1[C@@H]2CC3C[C@H]1CC(NS(C)(=O)=O)(C3)C2,[M+H]+,543808,543810,441.16093,66,20.0,CC(C)(Oc1ccc(Cl)cc1)C(=O)NC1[C@@H]2CC3C[C@H]1CC(NS(C)(=O)=O)(C3)C2,4 +pos,test,425,POS-C002701,CC(C)/C(=N\NS(=O)(=O)c1ccc(Br)cc1)c1cccs1,[M+H]+,62669,62671,386.98311,32,20.0,CC(C)/C(=N\NS(=O)(=O)c1ccc(Br)cc1)c1cccs1,4 +pos,test,426,POS-C002703,CC(C)/C=C1\NC(=O)C(C(C)C)n2c1nc1c(c2=O)C=CC=CO1,[M+H]+,221138,221140,328.16557,5,20.0,CC(C)/C=C1\NC(=O)C(C(C)C)n2c1nc1c(C=CC=CO1)c2=O,4 +pos,test,427,POS-C002704,CC(C)/C=C1\NC(=O)C(C(C)C)n2c1nc1ccccc1c2=O,[M+H]+,530486,530488,312.17065,144,20.0,CC(C)/C=C1\NC(=O)C(C(C)C)n2c1nc1ccccc1c2=O,7 +pos,test,428,POS-C002711,CC(C)=CC(=O)O[C@H]1Cc2cc3ccc(=O)oc3cc2OC1(C)C,[M+H]+,254557,254559,329.13835,132,20.0,CC(C)=CC(=O)O[C@H]1Cc2c(cc3oc(=O)ccc3c2)OC1(C)C,7 +pos,test,429,POS-C002722,CC(C)=CCC/C(C)=C/COc1ccc2oc3cc(O)cc(O)c3c(=O)c2c1,[M+H]+,354251,354253,381.16965,19,20.0,CC(C)=CCC/C(C)=C/COc1cc2c(cc1)oc1cc(O)cc(O)c1c2=O,4 +pos,test,430,POS-C002745,CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C,[M+H]+,421454,421456,785.50457,19,15.0,CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C,4 +pos,test,431,POS-C002750,CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O)C[C@]12C,[M+H]+,416981,416983,639.44666,28,20.0,CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O)C[C@]12C,4 +pos,test,432,POS-C002760,CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C,[M+H]+,423489,423491,917.54683,24,15.0,CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C,7 +pos,test,433,POS-C002762,CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)CC1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)C3CC[C@]12C,[M+H]+,426631,426633,1211.64191,4,60.0,CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)CC1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)C3CC[C@]12C,7 +pos,test,434,POS-C002784,CC(C)=CCc1c(O)cc(-c2cc3ccc(O)cc3o2)cc1O,[M+H]+,247777,247779,311.12779,13,20.0,CC(C)=CCc1c(O)cc(-c2cc3ccc(O)cc3o2)cc1O,4 +pos,test,435,POS-C002794,CC(C)=CCc1c(O)ccc(C(=O)/C=C/c2ccc(O)cc2)c1O,[M+H]+,283877,283879,325.14344,16,60.0,CC(C)=CCc1c(O)ccc(C(=O)/C=C/c2ccc(O)cc2)c1O,4 +pos,test,436,POS-C002800,CC(C)=CCc1c2c(c(O)c3c1OC1Oc4cc(O)ccc4C1(O)C3=O)C=CC(C)(C)O2,[M+H]+,376436,376438,437.15948,92,20.0,CC(C)=CCc1c2OC(C)(C)C=Cc2c(O)c2c1OC1Oc3c(ccc(O)c3)C1(O)C2=O,4 +pos,test,437,POS-C002804,CC(C)=CCc1c2c(cc3ccc(=O)oc13)CC(C(C)(C)O)O2,[M+H]+,480050,480052,315.15909,82,20.0,CC(C)=CCc1c2oc(=O)ccc2cc2c1OC(C(C)(C)O)C2,4 +pos,test,438,POS-C002808,CC(C)=CCc1cc(-c2coc3c(CC=C(C)C)c(O)cc(O)c3c2=O)ccc1O,[M+H]+,377810,377812,407.1853,150,20.0,CC(C)=CCc1c(O)ccc(-c2coc3c(CC=C(C)C)c(O)cc(O)c3c2=O)c1,7 +pos,test,439,POS-C002818,CC(C)=CCc1cc2c(cc1O)O[C@H](c1ccc(O)cc1)CC2=O,[M+H]+,283882,283884,325.14344,46,60.0,CC(C)=CCc1cc2c(cc1O)O[C@H](c1ccc(O)cc1)CC2=O,4 +pos,test,440,POS-C002823,CC(C)=C[C@@H]1CO[C@]23C[C@]4(CO2)[C@H](CC[C@@H]2[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](CO)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]24C)[C@H]3[C@@]1(C)O,[M+H]+,500121,500123,899.49988,71,20.0,CC(C)=C[C@@H]1CO[C@]23C[C@]4(CO2)[C@H](CC[C@@H]2[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](CO)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]24C)[C@H]3[C@@]1(C)O,7 +pos,test,441,POS-C002830,CC(C)C(=O)C1(C(C)CC(=O)O)CCC(C)C(=O)C1,[M+H]+,114200,114202,269.17473,59,20.0,CC(C)C(=O)C1(C(C)CC(=O)O)CCC(C)C(=O)C1,4 +pos,test,442,POS-C002838,CC(C)C(=O)N1CCCN(C(=O)C2(S(C)(=O)=O)CCCC2)CC1,[M+H]+,154921,154923,345.18425,68,60.0,CC(C)C(=O)N1CCCN(C(=O)C2(S(C)(=O)=O)CCCC2)CC1,7 +pos,test,443,POS-C002844,CC(C)C(=O)N1CCCc2ccc(NC(=O)NCC3CCCO3)cc21,[M+H]+,536469,536471,346.21252,34,20.0,CC(C)C(=O)N1CCCc2ccc(NC(=O)NCC3CCCO3)cc21,4 +pos,test,444,POS-C002845,CC(C)C(=O)N1CCCc2ccc(NC(=O)c3ccco3)cc21,[M+H]+,217516,217518,313.15467,15,30.0,CC(C)C(=O)N1CCCc2ccc(NC(=O)c3ccco3)cc21,7 +pos,test,445,POS-C002852,CC(C)C(=O)NC(=S)Nc1cccc(Cl)c1N1CCCCC1,[M+H]+,147771,147773,340.12449,21,60.0,CC(C)C(=O)NC(=S)Nc1cccc(Cl)c1N1CCCCC1,7 +pos,test,446,POS-C002863,CC(C)C(=O)NCCS(=O)(=O)N1CCN(CCc2ccccc2)CC1,[M+H]+,237403,237405,368.20024,103,20.0,CC(C)C(=O)NCCS(=O)(=O)N1CCN(CCc2ccccc2)CC1,7 +pos,test,447,POS-C002867,CC(C)C(=O)Nc1cc(C(=O)N2CCN(C3CCS(=O)(=O)C3)CC2)ccn1,[M+H]+,235441,235443,395.17475,150,45.0,CC(C)C(=O)Nc1nccc(C(=O)N2CCN(C3CCS(=O)(=O)C3)CC2)c1,7 +pos,test,448,POS-C002873,CC(C)C(=O)Nc1ccc(C(=O)NCCNC(=O)CCC2CCCCC2)cc1,[M+H]+,491330,491332,388.25947,33,30.0,CC(C)C(=O)Nc1ccc(C(=O)NCCNC(=O)CCC2CCCCC2)cc1,4 +pos,test,449,POS-C002877,CC(C)C(=O)Nc1ccc(S(=O)(=O)NCCCN2CCOC(c3ccccc3)C2)cc1,[M+H]+,359628,359630,446.2108,46,20.0,CC(C)C(=O)Nc1ccc(S(=O)(=O)NCCCN2CCOC(c3ccccc3)C2)cc1,7 +pos,test,450,POS-C002888,CC(C)C(=O)Nc1ncc(Cc2cccc(Cl)c2Cl)s1,[M+H]+,60254,60256,329.02767,9,30.0,CC(C)C(=O)Nc1ncc(Cc2cccc(Cl)c2Cl)s1,4 +pos,test,451,POS-C002893,CC(C)C(=O)OC[C@H]1O[C@@H](n2ccc(NO)nc2=O)[C@H](O)[C@@H]1O,[M+H]+,452604,452606,330.12958,102,20.0,CC(C)C(=O)OC[C@H]1O[C@@H](n2ccc(NO)nc2=O)[C@H](O)[C@@H]1O,12 +pos,test,452,POS-C002894,CC(C)C(=O)Oc1ccc(CO)cc1[C@H](CCN(C(C)C)C(C)C)c1ccccc1,[M+H]+,389526,389528,412.28462,59,60.0,CC(C)C(=O)Oc1c([C@H](CCN(C(C)C)C(C)C)c2ccccc2)cc(CO)cc1,31 +pos,test,453,POS-C002896,CC(C)C(C(=O)N(C)C(C)C(N)=O)N(C)C(=O)C1CCCN1C(=O)/C=C/C=C/C(O)C(C)O,[M+H]+,493420,493422,467.28641,28,60.0,CC(C)C(C(=O)N(C)C(C)C(N)=O)N(C)C(=O)C1CCCN1C(=O)/C=C/C=C/C(O)C(C)O,7 +pos,test,454,POS-C002901,CC(C)C(C(=O)NC1CCC(O)CC1)N1CCCC1=O,[M+H]+,114696,114698,283.20162,80,20.0,CC(C)C(C(=O)NC1CCC(O)CC1)N1CCCC1=O,4 +pos,test,455,POS-C002915,CC(C)C(C)CC(=O)NS(=O)(=O)c1ccc2c(c1)OCO2,[M+H]+,74844,74846,314.10567,39,20.0,CC(C)C(C)CC(=O)NS(=O)(=O)c1cc2c(cc1)OCO2,4 +pos,test,456,POS-C002919,CC(C)C(Cn1ccnn1)NC(=O)Cc1cccc2ccccc12,[M+H]+,259700,259702,323.18664,67,20.0,CC(C)C(Cn1ccnn1)NC(=O)Cc1cccc2ccccc12,7 +pos,test,457,POS-C002922,CC(C)C(N)(C(=O)O)c1ccccc1,[M+H]+,16871,16873,194.11755,50,20.0,CC(C)C(N)(C(=O)O)c1ccccc1,4 +pos,test,458,POS-C002930,CC(C)C(NC(=O)Nc1ccccc1)C(=O)O,[M+H]+,29368,29370,237.12337,45,20.0,CC(C)C(NC(=O)Nc1ccccc1)C(=O)O,4 +pos,test,459,POS-C002933,CC(C)C(NC(=O)c1cc2ccccc2cc1O)C(=O)O,[M+H]+,132756,132758,288.12303,26,15.0,CC(C)C(NC(=O)c1cc2ccccc2cc1O)C(=O)O,4 +pos,test,460,POS-C002934,CC(C)C(NC(=O)c1ccc(C(=O)O)cn1)c1nc2ccccc2[nH]1,[M+H]+,529266,529268,339.14517,144,20.0,CC(C)C(NC(=O)c1ncc(C(=O)O)cc1)c1nc2ccccc2[nH]1,7 +pos,test,461,POS-C002940,CC(C)C(NC(=O)c1ccccc1-n1cnnn1)c1nc2ccccc2n1C(C)C,[M+H]+,340216,340218,404.21933,5,30.0,CC(C)C(NC(=O)c1ccccc1-n1cnnn1)c1nc2ccccc2n1C(C)C,6 +pos,test,462,POS-C002947,CC(C)C(Nc1nc2c(cnn2C)c(=O)[nH]1)c1ccc(Cl)cc1F,[M+H]+,129454,129456,350.11784,32,20.0,CC(C)C(Nc1nc2c(cnn2C)c(=O)[nH]1)c1c(F)cc(Cl)cc1,6 +pos,test,463,POS-C002960,CC(C)C1=CC(=O)[C@@](C)([C@H]2[C@H](O)C[C@@]3(C)[C@@H]4CC=C5[C@@H](CC[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C5(C)C)[C@]4(C)C(=O)C[C@]23C)O1,[M+H]+,420131,420133,763.42632,27,20.0,CC(C)C1=CC(=O)[C@@](C)([C@H]2[C@H](O)C[C@@]3(C)[C@@H]4CC=C5[C@@H](CC[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C5(C)C)[C@]4(C)C(=O)C[C@]23C)O1,7 +pos,test,464,POS-C002962,CC(C)C1=Cc2ccc3c(c2C(=O)C1=O)CCCC3(C)C,[M+H]+,260893,260895,283.16926,31,45.0,CC(C)C1=Cc2ccc3c(c2C(=O)C1=O)CCCC3(C)C,4 +pos,test,465,POS-C002973,CC(C)C1CCC(C(=O)N[C@H](Cc2ccccc2)C(=O)NCC2CCOCC2)CC1,[M+H]+,382685,382687,415.29552,25,60.0,CC(C)C1CCC(C(=O)N[C@H](Cc2ccccc2)C(=O)NCC2CCOCC2)CC1,4 +pos,test,466,POS-C002984,CC(C)C1CN(C(=O)C2CCN(c3ccc(C#N)cn3)CC2)CCCO1,[M+H]+,299251,299253,357.2285,74,60.0,CC(C)C1CN(C(=O)C2CCN(c3ncc(C#N)cc3)CC2)CCCO1,7 +pos,test,467,POS-C002985,CC(C)C1CN(C(=O)NCCC2(O)CCOCC2)CCO1,[M+H]+,115198,115200,301.21218,52,60.0,CC(C)C1CN(C(=O)NCCC2(O)CCOCC2)CCO1,4 +pos,test,468,POS-C002989,CC(C)C1CN(C)CCN1C(=O)c1cnnn1C,[M+H]+,33107,33109,252.18189,83,20.0,CC(C)C1CN(C)CCN1C(=O)c1cnnn1C,7 +pos,test,469,POS-C002991,CC(C)C1CN(c2nc(-c3ccccn3)nc3c2CCC3)CCO1,[M+H]+,264705,264707,325.20229,16,20.0,CC(C)C1CN(c2nc(-c3ccccn3)nc3c2CCC3)CCO1,5 +pos,test,470,POS-C002992,CC(C)C1NC(=O)C(CC2(O)c3ccccc3N3C(=O)C(Cc4ccccc4)NC32)NC1=O,[M+H]+,378971,378973,449.21833,91,20.0,CC(C)C1NC(=O)C(CC2(O)c3ccccc3N3C(=O)C(Cc4ccccc4)NC32)NC1=O,7 +pos,test,471,POS-C003006,CC(C)CC(=O)Nc1ccc(NC(=O)c2cc3ccccc3o2)cc1,[M+H]+,538462,538464,337.15467,28,20.0,CC(C)CC(=O)Nc1ccc(NC(=O)c2cc3ccccc3o2)cc1,7 +pos,test,472,POS-C003036,CC(C)CC(C)c1sccc1NC(=O)c1cn(C)nc1C(F)(F)F,[M+H]+,141759,141761,360.13519,25,30.0,CC(C)CC(C)c1c(NC(=O)c2cn(C)nc2C(F)(F)F)ccs1,7 +pos,test,473,POS-C003037,CC(C)CC(C)n1nccc1NC(=O)N1CC(C)C1,[M+H]+,79235,79237,265.20229,25,20.0,CC(C)CC(C)n1nccc1NC(=O)N1CC(C)C1,7 +pos,test,474,POS-C003045,CC(C)CC(NC(=O)Cc1ccc(-c2ccccc2)cc1)c1nc(-c2ncn[nH]2)no1,[M+H]+,354068,354070,417.20335,13,15.0,CC(C)CC(NC(=O)Cc1ccc(-c2ccccc2)cc1)c1nc(-c2ncn[nH]2)no1,4 +pos,test,475,POS-C003068,CC(C)CC1NC(=O)C(C)NC(=O)C(CC(C)C)OC(=O)CCCNC1=O,[M+H]+,273072,273074,384.2493,22,60.0,CC(C)CC1NC(=O)C(C)NC(=O)C(CC(C)C)OC(=O)CCCNC1=O,4 +pos,test,476,POS-C003075,CC(C)CCC(=O)Nc1ccccc1-c1nc(-c2ccncc2)no1,[M+H]+,253960,253962,337.1659,41,20.0,CC(C)CCC(=O)Nc1ccccc1-c1nc(-c2ccncc2)no1,4 +pos,test,477,POS-C003083,CC(C)CCCCCCCCCC1CC(=O)NC(CC(N)=O)C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(CC(N)=O)C(=O)NC(CO)C(=O)NC(CCC(=O)O)C(=O)NC(CO)C(=O)NC(C(C)O)C(=O)N1,[M+H]+,423266,423268,1035.5357,40,20.0,CC(C)CCCCCCCCCC1CC(=O)NC(CC(N)=O)C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(CC(N)=O)C(=O)NC(CO)C(=O)NC(CCC(=O)O)C(=O)NC(CO)C(=O)NC(C(C)O)C(=O)N1,5 +pos,test,478,POS-C003085,CC(C)CCCCCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O,[M+H]+,495488,495490,404.31592,4,20.0,CC(C)CCCCCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O,6 +pos,test,479,POS-C003090,CC(C)CCN(C)C(=O)c1nc(S(N)(=O)=O)c2ccccn12,[M+H]+,75918,75920,325.13289,77,20.0,CC(C)CCN(C)C(=O)c1nc(S(N)(=O)=O)c2ccccn12,4 +pos,test,480,POS-C003097,CC(C)CCNC(=O)C1CCn2c(n[nH]c2=O)C1,[M+H]+,32576,32578,253.1659,16,20.0,CC(C)CCNC(=O)C1CCn2c(n[nH]c2=O)C1,7 +pos,test,481,POS-C003101,CC(C)CCNC(=O)c1ccc2c(c1)nc(Nc1n[nH]c3ccc(-c4ccccc4OC(F)(F)F)cc13)n2C1CCC(O)CC1,[M+H]+,412530,412532,621.27955,4,60.0,CC(C)CCNC(=O)c1cc2c(cc1)n(C1CCC(O)CC1)c(Nc1n[nH]c3c1cc(-c1ccccc1OC(F)(F)F)cc3)n2,14 +pos,test,482,POS-C003103,CC(C)CCNC(C(=O)O)c1c[nH]c2ccccc12,[M+H]+,105708,105710,261.15975,30,20.0,CC(C)CCNC(C(=O)O)c1c[nH]c2ccccc12,4 +pos,test,483,POS-C003106,CC(C)CCOc1ccc(C(=O)NCc2cccs2)cc1,[M+H]+,185367,185369,304.13658,51,20.0,CC(C)CCOc1ccc(C(=O)NCc2cccs2)cc1,4 +pos,test,484,POS-C003109,CC(C)CCSc1nc(N)c2c3c(sc2n1)CC(C)CC3,[M+H]+,151260,151262,322.14062,12,20.0,CC(C)CCSc1nc(N)c2c3c(sc2n1)CC(C)CC3,7 +pos,test,485,POS-C003110,CC(C)CCSc1nc(N)c2c3c(sc2n1)COC(C)(C)C3,[M+H]+,151250,151252,338.13553,9,45.0,CC(C)CCSc1nc(N)c2c3c(sc2n1)COC(C)(C)C3,4 +pos,test,486,POS-C003115,CC(C)CCn1c(CN2CCN(C(=O)C3CC3)CC2)nc2c1c(=O)n(C)c(=O)n2C,[M+H]+,326829,326831,417.26086,21,20.0,CC(C)CCn1c(CN2CCN(C(=O)C3CC3)CC2)nc2c1c(=O)n(C)c(=O)n2C,7 +pos,test,487,POS-C003123,CC(C)CCn1cnc2ccc(NC(=O)Cc3ccc4c(c3)OCCCO4)cc2c1=O,[M+H]+,368137,368139,422.20743,53,45.0,CC(C)CCn1cnc2c(cc(NC(=O)Cc3cc4c(cc3)OCCCO4)cc2)c1=O,7 +pos,test,488,POS-C003135,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1,[M+H]+,552738,552740,548.2425,24,20.0,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1,31 +pos,test,489,POS-C003137,CC(C)CN1C(=O)C2(CCCNC2)N=C1NC(=O)OC(C)(C)C,[M+H]+,155017,155019,325.22342,84,20.0,CC(C)CN1C(=O)C2(CCCNC2)N=C1NC(=O)OC(C)(C)C,9 +pos,test,490,POS-C003138,CC(C)CN1C(=O)CC(N2CCN(c3ccc(F)cc3)CC2)C1=O,[M+H]+,230416,230418,334.19253,51,60.0,CC(C)CN1C(=O)CC(N2CCN(c3ccc(F)cc3)CC2)C1=O,7 +pos,test,491,POS-C003139,CC(C)CN1C(=O)CCc2cc(NC(=O)CN3C(=O)c4ccccc4C3=O)ccc21,[M+H]+,352414,352416,406.17613,14,20.0,CC(C)CN1C(=O)CCc2cc(NC(=O)CN3C(=O)c4ccccc4C3=O)ccc21,7 +pos,test,492,POS-C003147,CC(C)CN1CC(C(=O)Nc2nnc(-c3cccnc3)s2)CC1=O,[M+H]+,140201,140203,346.13322,25,60.0,CC(C)CN1CC(C(=O)Nc2nnc(-c3cccnc3)s2)CC1=O,15 +pos,test,493,POS-C003151,CC(C)CN1CCC(C(=O)O)CC1,[M+H]+,6029,6031,186.14885,25,45.0,CC(C)CN1CCC(C(=O)O)CC1,7 +pos,test,494,POS-C003152,CC(C)CN1CCCC(C(=O)NCC(Nc2ncnn3cccc23)C2CC2)C1,[M+H]+,544096,544098,385.27104,13,20.0,CC(C)CN1CCCC(C(=O)NCC(Nc2ncnn3cccc23)C2CC2)C1,7 +pos,test,495,POS-C003160,CC(C)CN1CCN(C(=O)c2n[nH]c3c2C[C@H](C)O[C@@H]3C)CC1,[M+H]+,197221,197223,321.2285,43,60.0,CC(C)CN1CCN(C(=O)c2n[nH]c3c2C[C@H](C)O[C@@H]3C)CC1,6 +pos,test,496,POS-C003171,CC(C)CNC(=O)/C=C/C=C/Cc1cccs1,[M+H]+,75003,75005,250.12601,30,60.0,CC(C)CNC(=O)/C=C/C=C/Cc1cccs1,7 +pos,test,497,POS-C003172,CC(C)CNC(=O)/C=C/C=C/c1ccc2c(c1)OCO2,[M+H]+,140690,140692,274.14377,80,20.0,CC(C)CNC(=O)/C=C/C=C/c1ccc2c(c1)OCO2,7 +pos,test,498,POS-C003177,CC(C)CNC(=O)CN1CCN(Cc2ccc(F)cc2)C1=O,[M+H]+,148012,148014,308.17688,3,30.0,CC(C)CNC(=O)CN1CCN(Cc2ccc(F)cc2)C1=O,7 +pos,test,499,POS-C003188,CC(C)CNC(=S)NNC(=O)c1ccc(Br)o1,[M+H]+,4226,4228,320.00629,78,20.0,CC(C)CNC(=S)NNC(=O)c1ccc(Br)o1,4 +pos,test,500,POS-C003197,CC(C)COC(C)c1noc(CN(C)C(=O)C2C(C)(C)C2(C)C)n1,[M+H]+,237985,237987,338.24382,25,20.0,CC(C)COC(C)c1noc(CN(C)C(=O)C2C(C)(C)C2(C)C)n1,7 +pos,test,501,POS-C003198,CC(C)COC1CCN(C(=O)c2ccccc2-n2ccnn2)CC1,[M+H]+,476378,476380,329.1972,50,60.0,CC(C)COC1CCN(C(=O)c2ccccc2-n2ccnn2)CC1,7 +pos,test,502,POS-C003200,CC(C)COc1ccc(C(=O)N(Cc2ccc(N(C)C)cc2)Cc2ccco2)cc1,[M+H]+,379825,379827,407.23292,39,60.0,CC(C)COc1ccc(C(=O)N(Cc2ccc(N(C)C)cc2)Cc2ccco2)cc1,7 +pos,test,503,POS-C003202,CC(C)COc1ccc(C(=O)N(Cc2ccccc2)c2ccccn2)cc1,[M+H]+,353407,353409,361.19105,7,20.0,CC(C)COc1ccc(C(=O)N(Cc2ccccc2)c2ccccn2)cc1,7 +pos,test,504,POS-C003203,CC(C)COc1ccc(C(=O)NC(=S)NCc2cccnc2)cc1,[M+H]+,220941,220943,344.14272,20,20.0,CC(C)COc1ccc(C(=O)NC(=S)NCc2cccnc2)cc1,7 +pos,test,505,POS-C003204,CC(C)COc1ccc(C(=O)Nc2cccc3ncccc23)cc1,[M+H]+,282311,282313,321.15975,149,20.0,CC(C)COc1ccc(C(=O)Nc2cccc3ncccc23)cc1,7 +pos,test,506,POS-C003207,CC(C)COc1ccccc1N,[M+H]+,447094,447096,166.12264,69,20.0,CC(C)COc1ccccc1N,4 +pos,test,507,POS-C003208,CC(C)CS(=O)(=O)C1CCCN(C(=O)c2cc3ccccc3o2)C1,[M+H]+,475999,476001,350.14205,55,20.0,CC(C)CS(=O)(=O)C1CCCN(C(=O)c2cc3ccccc3o2)C1,4 +pos,test,508,POS-C003211,CC(C)CS(=O)(=O)C1CN(C(=O)CNC(=O)c2ccccc2)C1,[M+H]+,464064,464066,339.1373,22,20.0,CC(C)CS(=O)(=O)C1CN(C(=O)CNC(=O)c2ccccc2)C1,4 +pos,test,509,POS-C003225,CC(C)C[C@@H](N)C(=O)O,[M+H]+,429041,429043,132.1019,14,60.0,CC(C)C[C@@H](N)C(=O)O,3 +pos,test,510,POS-C003226,CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O)CC1,[M+H]+,555533,555535,680.41301,24,60.0,CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O)CC1,12 +pos,test,511,POS-C003235,CC(C)C[C@H](CO)Nc1nc(S[C@@H](C)c2ccccc2)nc2nc(N)sc12,[M+H]+,267839,267841,404.15733,107,20.0,CC(C)C[C@H](CO)Nc1c2sc(N)nc2nc(S[C@@H](C)c2ccccc2)n1,7 +pos,test,512,POS-C003250,CC(C)C[C@H](NC(=O)Cc1csc(-c2ccccc2)n1)C(=O)O,[M+H]+,180147,180149,333.12674,42,30.0,CC(C)C[C@H](NC(=O)Cc1csc(-c2ccccc2)n1)C(=O)O,7 +pos,test,513,POS-C003256,CC(C)C[C@H](NC(=O)Nc1cccc(-c2nc3ccccc3o2)c1)C(=O)O,[M+H]+,482836,482838,368.16048,33,60.0,CC(C)C[C@H](NC(=O)Nc1cccc(-c2nc3ccccc3o2)c1)C(=O)O,7 +pos,test,514,POS-C003257,CC(C)C[C@H](NC(=O)[C@@H](COC(C)(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)NNC(N)=O,[M+H]+,426714,426716,1269.64872,4,60.0,CC(C)C[C@H](NC(=O)[C@@H](COC(C)(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)NNC(N)=O,1 +pos,test,515,POS-C003261,CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)C(=O)NCC(N)=O,[M+H]+,488819,488821,419.2289,35,20.0,CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)C(=O)NCC(N)=O,7 +pos,test,516,POS-C003265,CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O,[M+H]+,419064,419066,797.46684,19,20.0,CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O,3 +pos,test,517,POS-C003291,CC(C)Cc1cc(-c2nnc3sc(-c4ccncc4)nn23)n[nH]1,[M+H]+,513220,513222,326.11824,36,60.0,CC(C)Cc1cc(-c2nnc3sc(-c4ccncc4)nn23)n[nH]1,6 +pos,test,518,POS-C003308,CC(C)Cc1nc2ccc(NC(=O)C(C)n3cccc3)cc2[nH]1,[M+H]+,475582,475584,311.18664,30,20.0,CC(C)Cc1nc2ccc(NC(=O)C(C)n3cccc3)cc2[nH]1,7 +pos,test,519,POS-C003322,CC(C)Cn1c(-c2ccc(F)cc2)nc2c(c(=O)c3ccccc3n2C)c1=O,[M+H]+,331237,331239,378.16123,103,20.0,CC(C)Cn1c(-c2ccc(F)cc2)nc2c(c(=O)c3ccccc3n2C)c1=O,7 +pos,test,520,POS-C003340,CC(C)Cn1cc(NC(=O)c2ncn3ccccc23)cn1,[M+H]+,97277,97279,284.15059,13,20.0,CC(C)Cn1cc(NC(=O)c2c3ccccn3cn2)cn1,7 +pos,test,521,POS-C003342,CC(C)Cn1ccc2c(OCC(=O)Nc3ccn[nH]3)cccc21,[M+H]+,181178,181180,313.1659,71,15.0,CC(C)Cn1ccc2c(OCC(=O)Nc3ccn[nH]3)cccc21,4 +pos,test,522,POS-C003343,CC(C)Cn1cccc(-c2nc(Cn3ccccc3=O)no2)c1=O,[M+H]+,172465,172467,327.14517,21,15.0,CC(C)Cn1cccc(-c2nc(Cn3ccccc3=O)no2)c1=O,7 +pos,test,523,POS-C003352,CC(C)Cn1ncc(Nc2ncnc3[nH]ccc23)c1C1CC1,[M+H]+,144282,144284,297.18222,150,20.0,CC(C)Cn1ncc(Nc2c3cc[nH]c3ncn2)c1C1CC1,7 +pos,test,524,POS-C003357,CC(C)Cn1ncnc1CN1CCOc2ccccc2C1C(=O)O,[M+H]+,188558,188560,331.17647,30,60.0,CC(C)Cn1ncnc1CN1CCOc2ccccc2C1C(=O)O,7 +pos,test,525,POS-C003362,CC(C)N(C(=O)CSc1nc(=O)n2ccccc2n1)C(C)C,[M+H]+,106541,106543,321.13797,41,60.0,CC(C)N(C(=O)CSc1nc(=O)n2ccccc2n1)C(C)C,12 +pos,test,526,POS-C003381,CC(C)N(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@H]1O[C@@H](n2cc(Br)c3c(N)ncnc32)[C@H](O)[C@@H]1O,[M+H]+,401009,401011,618.23979,7,20.0,CC(C)N(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@H]1O[C@@H](n2cc(Br)c3c(N)ncnc32)[C@H](O)[C@@H]1O,4 +pos,test,527,POS-C003385,CC(C)N(CC[C@H](c1ccccc1)c1cc(CO)ccc1O)C(C)C,[M+H]+,491227,491229,342.24275,11,20.0,CC(C)N(CC[C@H](c1ccccc1)c1c(O)ccc(CO)c1)C(C)C,15 +pos,test,528,POS-C003387,CC(C)N(Cc1ccccn1)C(=O)c1cccc(Cn2ccnc2)c1,[M+H]+,539365,539367,335.18664,11,20.0,CC(C)N(Cc1ccccn1)C(=O)c1cccc(Cn2ccnc2)c1,7 +pos,test,529,POS-C003393,CC(C)N1C(=O)CC[C@H]1C(=O)NC1(c2c(F)cccc2F)COC1,[M+H]+,178895,178897,339.15148,35,60.0,CC(C)N1C(=O)CC[C@H]1C(=O)NC1(c2c(F)cccc2F)COC1,7 +pos,test,530,POS-C003418,CC(C)N1CCN(C2CCN(C(=O)NC3CCc4ncnn4C3)CC2)CC1,[M+H]+,273113,273115,376.28193,43,45.0,CC(C)N1CCN(C2CCN(C(=O)NC3CCc4ncnn4C3)CC2)CC1,7 +pos,test,531,POS-C003427,CC(C)N1CCN(CCCN2CCN(Cc3nc(-c4cccs4)no3)CC2)CC1,[M+H]+,327234,327236,419.25876,73,20.0,CC(C)N1CCN(CCCN2CCN(Cc3nc(-c4cccs4)no3)CC2)CC1,4 +pos,test,532,POS-C003431,CC(C)N1CCN(c2ccc(Nc3ncc4cc5n(c4n3)C3(CCCCC3)CNC5=O)nc2)CC1,[M+H]+,388793,388795,475.29283,25,60.0,CC(C)N1CCN(c2cnc(Nc3ncc4cc5C(=O)NCC6(CCCCC6)n5c4n3)cc2)CC1,3 +pos,test,533,POS-C003434,CC(C)N1Cc2cc(C(=O)O)sc2C1,[M+H]+,3795,3797,212.07398,93,20.0,CC(C)N1Cc2c(C1)sc(C(=O)O)c2,7 +pos,test,534,POS-C003444,CC(C)NC(=O)CN1CCC(O)(CN2CCCCC2)CC1,[M+H]+,155359,155361,298.2489,24,30.0,CC(C)NC(=O)CN1CCC(O)(CN2CCCCC2)CC1,7 +pos,test,535,POS-C003445,CC(C)NC(=O)CN1CCN(C(=O)c2cn(C)cn2)CC1,[M+H]+,455629,455631,294.19245,35,20.0,CC(C)NC(=O)CN1CCN(C(=O)c2cn(C)cn2)CC1,7 +pos,test,536,POS-C003450,CC(C)NC(=O)COc1cccc(-c2nc(Nc3ccc4[nH]ncc4c3)c3ccccc3n2)c1,[M+H]+,384302,384304,453.20335,3,20.0,CC(C)NC(=O)COc1cccc(-c2nc3ccccc3c(Nc3cc4c(cc3)[nH]nc4)n2)c1,9 +pos,test,537,POS-C003454,CC(C)NC(=O)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1,[M+H]+,533872,533874,342.13677,9,20.0,CC(C)NC(=O)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1,7 +pos,test,538,POS-C003456,CC(C)NC(=O)N1CCCC1c1nc(-c2ccc(F)cc2F)no1,[M+H]+,133887,133889,337.14706,13,60.0,CC(C)NC(=O)N1CCCC1c1nc(-c2ccc(F)cc2F)no1,7 +pos,test,539,POS-C003458,CC(C)NC(=O)N1CC[C@H](N=C2Nc3cc(F)ccc3N(CC(F)F)c3ccc(Cl)cc32)C1,[M+H]+,492389,492391,480.17725,6,20.0,CC(C)NC(=O)N1CC[C@H](N=C2Nc3c(ccc(F)c3)N(CC(F)F)c3c2cc(Cl)cc3)C1,6 +pos,test,540,POS-C003465,CC(C)NC(=O)Nc1cccc(C(=O)O)c1,[M+H]+,15748,15750,223.10772,37,60.0,CC(C)NC(=O)Nc1cccc(C(=O)O)c1,7 +pos,test,541,POS-C003471,CC(C)NC(=O)c1ccc(COCC(F)(F)C(F)F)cc1,[M+H]+,68377,68379,308.12682,28,60.0,CC(C)NC(=O)c1ccc(COCC(F)(F)C(F)F)cc1,7 +pos,test,542,POS-C003476,CC(C)NC(=O)c1ccccc1OCC1CCN(C(=O)C2CC2)CC1,[M+H]+,298869,298871,345.21727,16,60.0,CC(C)NC(=O)c1ccccc1OCC1CCN(C(=O)C2CC2)CC1,4 +pos,test,543,POS-C003480,CC(C)NC(=O)c1nnn(-c2ccccc2)c1-c1cccnc1,[M+H]+,523340,523342,308.15059,42,60.0,CC(C)NC(=O)c1nnn(-c2ccccc2)c1-c1cccnc1,7 +pos,test,544,POS-C003494,CC(C)NCCN(C(C)C)S(=O)(=O)c1ccc(Cl)cc1Cl,[M+H]+,77683,77685,353.08518,11,30.0,CC(C)NCCN(C(C)C)S(=O)(=O)c1c(Cl)cc(Cl)cc1,8 +pos,test,545,POS-C003496,CC(C)NC[C@@H](O)COc1ccc(CC(N)=O)cc1,[M+H]+,511479,511481,267.17032,29,20.0,CC(C)NC[C@@H](O)COc1ccc(CC(N)=O)cc1,15 +pos,test,546,POS-C003502,CC(C)NS(=O)(=O)c1ccc(C(=O)N2CCC(C)C(O)C2)cc1,[M+H]+,464532,464534,341.15295,16,30.0,CC(C)NS(=O)(=O)c1ccc(C(=O)N2CCC(C)C(O)C2)cc1,4 +pos,test,547,POS-C003504,CC(C)NS(=O)(=O)c1ccc(NC(=O)NC2CCCCC2)cc1,[M+H]+,465012,465014,340.16894,69,60.0,CC(C)NS(=O)(=O)c1ccc(NC(=O)NC2CCCCC2)cc1,7 +pos,test,548,POS-C003513,CC(C)Nc1nc(-c2ccc(Br)cc2)nc2ccccc12,[M+H]+,163141,163143,342.06004,7,20.0,CC(C)Nc1nc(-c2ccc(Br)cc2)nc2ccccc12,6 +pos,test,549,POS-C003516,CC(C)Nc1nc2cc(Cl)c(Cl)cc2n1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O,[M+H]+,101919,101921,376.08254,139,20.0,CC(C)Nc1nc2cc(Cl)c(Cl)cc2n1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O,15 +pos,test,550,POS-C003517,CC(C)Nc1ncnc2cc(-c3ccc(Cl)cc3)sc12,[M+H]+,87051,87053,304.06697,13,45.0,CC(C)Nc1ncnc2cc(-c3ccc(Cl)cc3)sc12,6 +pos,test,551,POS-C003523,CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)COc2cccc(C(F)(F)F)c2)[C@H](O)C[C@@H]1O,[M+H]+,389146,389148,501.24585,25,20.0,CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)COc2cccc(C(F)(F)F)c2)[C@H](O)C[C@@H]1O,9 +pos,test,552,POS-C003534,CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O)Oc1ccccc1,[M+H]+,344125,344127,530.16982,12,20.0,CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O)Oc1ccccc1,15 +pos,test,553,POS-C003558,CC(C)Oc1cc(Nc2nc(N[C@@H](C)c3ccc(F)cn3)ncc2Cl)[nH]n1,[M+H]+,173914,173916,392.13964,16,20.0,CC(C)Oc1n[nH]c(Nc2nc(N[C@@H](C)c3ncc(F)cc3)ncc2Cl)c1,4 +pos,test,554,POS-C003572,CC(C)Oc1ccc(C(=O)N2CCC(n3cc(C4CC4)nn3)C2)cc1,[M+H]+,265349,265351,341.1972,45,20.0,CC(C)Oc1ccc(C(=O)N2CCC(n3cc(C4CC4)nn3)C2)cc1,7 +pos,test,555,POS-C003582,CC(C)Oc1ccc(C(=O)NCC2(O)Cc3ccccc3C2)cc1,[M+H]+,291166,291168,326.17507,26,20.0,CC(C)Oc1ccc(C(=O)NCC2(O)Cc3ccccc3C2)cc1,4 +pos,test,556,POS-C003587,CC(C)Oc1ccc(C(=O)NCc2cn(-c3ccsc3)nn2)cc1,[M+H]+,172372,172374,343.12232,9,60.0,CC(C)Oc1ccc(C(=O)NCc2cn(-c3ccsc3)nn2)cc1,7 +pos,test,557,POS-C003597,CC(C)Oc1ccc(C(C)NC(=O)c2cn[nH]c2)cc1,[M+H]+,102650,102652,274.155,64,60.0,CC(C)Oc1ccc(C(C)NC(=O)c2c[nH]nc2)cc1,4 +pos,test,558,POS-C003598,CC(C)Oc1ccc(CNC(=O)C2CCc3nc[nH]c3C2)cn1,[M+H]+,187857,187859,315.18155,109,20.0,CC(C)Oc1ncc(CNC(=O)C2CCc3c(C2)[nH]cn3)cc1,12 +pos,test,559,POS-C003614,CC(C)Oc1cccc(CNC(=O)CNC2CCNC23CCC3)c1,[M+H]+,271812,271814,332.23325,33,20.0,CC(C)Oc1cccc(CNC(=O)CNC2CCNC23CCC3)c1,7 +pos,test,560,POS-C003621,CC(C)Oc1cncc(C(=O)NC2(C)CCCOC2)c1,[M+H]+,110264,110266,279.17032,37,30.0,CC(C)Oc1cncc(C(=O)NC2(C)CCCOC2)c1,7 +pos,test,561,POS-C003622,CC(C)Oc1cncc(C(=O)O)c1,[M+H]+,440598,440600,182.08117,12,20.0,CC(C)Oc1cncc(C(=O)O)c1,7 +pos,test,562,POS-C003625,CC(C)Oc1ncccc1C(=O)Nc1ccc2c(c1)CC(=O)N2,[M+H]+,167654,167656,312.13427,11,15.0,CC(C)Oc1c(C(=O)Nc2cc3c(cc2)NC(=O)C3)cccn1,4 +pos,test,563,POS-C003629,CC(C)S(=O)(=O)CC(=O)N1CC(C)(C)O[C@@]2(C[C@@H]3CC[C@H]2C3)C1,[M+H]+,197652,197654,344.18901,51,30.0,CC(C)S(=O)(=O)CC(=O)N1CC(C)(C)O[C@@]2(C[C@@H]3CC[C@H]2C3)C1,7 +pos,test,564,POS-C003633,CC(C)S(=O)(=O)NC(=O)c1ccc2c(c1)C(C)(C)CO2,[M+H]+,74777,74779,298.11075,63,20.0,CC(C)S(=O)(=O)NC(=O)c1cc2c(cc1)OCC2(C)C,4 +pos,test,565,POS-C003654,CC(C)Sc1ccc2nnc(CCNC(=O)c3ccccc3)n2n1,[M+H]+,177674,177676,342.13831,31,20.0,CC(C)Sc1ccc2nnc(CCNC(=O)c3ccccc3)n2n1,7 +pos,test,566,POS-C003656,CC(C)Sc1nc(N2CCCC2)c2cnn(CCNC(=O)Cc3ccc(F)cc3)c2n1,[M+H]+,341972,341974,443.20238,12,60.0,CC(C)Sc1nc(N2CCCC2)c2cnn(CCNC(=O)Cc3ccc(F)cc3)c2n1,6 +pos,test,567,POS-C003679,CC(C)[C@@H]1CN2C(=N[C@@H]1c1ccccc1)Sc1ccccc12,[M+H]+,253444,253446,309.142,16,45.0,CC(C)[C@@H]1CN2C(=N[C@@H]1c1ccccc1)Sc1ccccc12,14 +pos,test,568,POS-C003686,CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H](N)Cc2ccccc2)CSSC[C@@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)NC1=O,[M+H]+,426369,426371,1131.49029,6,20.0,CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H](N)Cc2ccccc2)CSSC[C@@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)NC1=O,2 +pos,test,569,POS-C003697,CC(C)[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,[M+H]+,455208,455210,281.14958,25,20.0,CC(C)[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,7 +pos,test,570,POS-C003705,CC(C)[C@H](NC(=O)Cc1cn(C)c2ccccc12)c1nc2ccccc2[nH]1,[M+H]+,490435,490437,361.20229,150,20.0,CC(C)[C@H](NC(=O)Cc1cn(C)c2ccccc12)c1nc2ccccc2[nH]1,7 +pos,test,571,POS-C003706,CC(C)[C@H](NC(=O)Cn1ccc2cc(OCc3ccccc3)ccc21)C(=O)O,[M+H]+,337684,337686,381.18088,35,30.0,CC(C)[C@H](NC(=O)Cn1ccc2c1ccc(OCc1ccccc1)c2)C(=O)O,7 +pos,test,572,POS-C003708,CC(C)[C@H](NC(=O)Cn1nc2c(cc1=O)CCCCC2)C(=O)O,[M+H]+,151024,151026,322.17613,150,20.0,CC(C)[C@H](NC(=O)Cn1nc2CCCCCc2cc1=O)C(=O)O,4 +pos,test,573,POS-C003712,CC(C)[C@H](NC(=O)N1CCc2c(ncn(C)c2=O)C1)C(F)(F)F,[M+H]+,454932,454934,333.15329,40,60.0,CC(C)[C@H](NC(=O)N1CCc2c(C1)ncn(C)c2=O)C(F)(F)F,7 +pos,test,574,POS-C003713,CC(C)[C@H](NC(=O)NCCc1c[nH]c2ccccc12)C(=O)O,[M+H]+,145465,145467,304.16557,37,15.0,CC(C)[C@H](NC(=O)NCCc1c[nH]c2ccccc12)C(=O)O,4 +pos,test,575,POS-C003732,CC(C)[C@H]1COC(C(C)(C)C2=N[C@@H](C(C)C)CO2)=N1,[M+H]+,515266,515268,267.2067,25,20.0,CC(C)[C@H]1COC(C(C)(C)C2=N[C@@H](C(C)C)CO2)=N1,7 +pos,test,576,POS-C003742,CC(C)[Si](OC1CCCC(=O)c2cccnc21)(C(C)C)C(C)C,[M+H]+,272831,272833,334.21968,35,60.0,CC(C)[Si](OC1CCCC(=O)c2cccnc21)(C(C)C)C(C)C,4 +pos,test,577,POS-C003748,CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O,[M+H]+,498710,498712,559.26028,12,60.0,CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O,23 +pos,test,578,POS-C003753,CC(C)c1c(C(=O)O)nnn1-c1ccc(F)cc1F,[M+H]+,22434,22436,268.08921,30,30.0,CC(C)c1c(C(=O)O)nnn1-c1c(F)cc(F)cc1,7 +pos,test,579,POS-C003763,CC(C)c1cc(-c2nnc3sc(-c4ccccc4Cl)nn23)n[nH]1,[M+H]+,456153,456155,345.06837,40,60.0,CC(C)c1cc(-c2nnc3sc(-c4ccccc4Cl)nn23)n[nH]1,7 +pos,test,580,POS-C003764,CC(C)c1cc(/C=C(\C#N)C(=O)NCCCc2ccccc2)cc(C(C)C)c1O,[M+H]+,379810,379812,391.238,14,20.0,CC(C)c1cc(/C=C(\C#N)C(=O)NCCCc2ccccc2)cc(C(C)C)c1O,7 +pos,test,581,POS-C003765,CC(C)c1cc(=O)n2c(n1)SCC2CC(=O)NCC1CCCO1,[M+H]+,150945,150947,338.15329,34,30.0,CC(C)c1cc(=O)n2c(n1)SCC2CC(=O)NCC1CCCO1,7 +pos,test,582,POS-C003783,CC(C)c1cc(C(=O)NCCn2cccc2)c2ccccc2n1,[M+H]+,255725,255727,308.17574,7,45.0,CC(C)c1cc(C(=O)NCCn2cccc2)c2ccccc2n1,6 +pos,test,583,POS-C003798,CC(C)c1cc(N2CCCC2c2cccnc2)ncn1,[M+H]+,143185,143187,269.17607,33,20.0,CC(C)c1cc(N2CCCC2c2cnccc2)ncn1,6 +pos,test,584,POS-C003801,CC(C)c1cc(NC(=O)C(=O)Nc2cc(C3CCCOC3)nn2C)no1,[M+H]+,191585,191587,362.18228,31,20.0,CC(C)c1cc(NC(=O)C(=O)Nc2cc(C3CCCOC3)nn2C)no1,4 +pos,test,585,POS-C003806,CC(C)c1cc(NC(=O)N[C@@H]2C[C@H]3CC[C@@H]2O3)no1,[M+H]+,50205,50207,266.14992,53,60.0,CC(C)c1cc(NC(=O)N[C@@H]2C[C@H]3CC[C@@H]2O3)no1,4 +pos,test,586,POS-C003809,CC(C)c1cc(NS(=O)(=O)c2cccc3c2OCCC3)no1,[M+H]+,99590,99592,323.106,20,20.0,CC(C)c1cc(NS(=O)(=O)c2cccc3c2OCCC3)no1,7 +pos,test,587,POS-C003819,CC(C)c1ccc(-c2cn3nc(N4CCC(CN5CCN(C)CC5)CC4)sc3n2)cc1,[M+H]+,372155,372157,439.26384,37,60.0,CC(C)c1ccc(-c2cn3nc(N4CCC(CN5CCN(C)CC5)CC4)sc3n2)cc1,3 +pos,test,588,POS-C003820,CC(C)c1ccc(-c2csc(NC(=O)C3C4CCC(C4)C3C(=O)O)n2)cc1,[M+H]+,317703,317705,385.15804,8,20.0,CC(C)c1ccc(-c2csc(NC(=O)C3C4CCC(C4)C3C(=O)O)n2)cc1,7 +pos,test,589,POS-C003836,CC(C)c1ccc(C(=O)NC(Cc2ccccc2)c2nnc(N3CCSCC3)o2)cc1,[M+H]+,368941,368943,437.20057,18,60.0,CC(C)c1ccc(C(=O)NC(Cc2ccccc2)c2nnc(N3CCSCC3)o2)cc1,7 +pos,test,590,POS-C003839,CC(C)c1ccc(C(=O)N[C@@H]2CCCC[C@H]2O)c(O)c1,[M+H]+,151932,151934,278.17507,36,60.0,CC(C)c1cc(O)c(C(=O)N[C@@H]2CCCC[C@H]2O)cc1,7 +pos,test,591,POS-C003855,CC(C)c1ccc(NC(=O)C2CC(=O)N(c3cccc(NC(=O)C4CCC4)c3)C2)cc1,[M+H]+,379554,379556,420.22817,22,30.0,CC(C)c1ccc(NC(=O)C2CC(=O)N(c3cccc(NC(=O)C4CCC4)c3)C2)cc1,4 +pos,test,592,POS-C003862,CC(C)c1ccc(Nc2nc(Nc3ccc(F)c(Cl)c3)nc(N3CCOCC3)n2)cc1,[M+H]+,337059,337061,443.17569,5,20.0,CC(C)c1ccc(Nc2nc(Nc3cc(Cl)c(F)cc3)nc(N3CCOCC3)n2)cc1,5 +pos,test,593,POS-C003883,CC(C)c1ccc2c(c1)c(SC(C)(C)C)c(CC(C)(C)C(=O)O)n2Cc1ccc(Cl)cc1,[M+H]+,552498,552500,472.20715,50,20.0,CC(C)c1cc2c(cc1)n(Cc1ccc(Cl)cc1)c(CC(C)(C)C(=O)O)c2SC(C)(C)C,4 +pos,test,594,POS-C003887,CC(C)c1cccc(=O)cc1,[M+H]+,2978,2980,149.09609,115,20.0,CC(C)c1cccc(=O)cc1,7 +pos,test,595,POS-C003912,CC(C)c1cnc(-c2cc(Cl)ccc2F)cc1Nc1ccncc1C(=O)NC(CO)CO,[M+H]+,353110,353112,459.15937,22,20.0,CC(C)c1cnc(-c2c(F)ccc(Cl)c2)cc1Nc1c(C(=O)NC(CO)CO)cncc1,4 +pos,test,596,POS-C003917,CC(C)c1cnn2c(NCc3ccccc3)cc(NCCCCCCN)nc12,[M+H]+,546516,546518,381.27612,131,45.0,CC(C)c1c2nc(NCCCCCCN)cc(NCc3ccccc3)n2nc1,4 +pos,test,597,POS-C003924,CC(C)c1csc(NC(=O)c2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)n1,[M+H]+,315846,315848,430.12536,21,60.0,CC(C)c1csc(NC(=O)c2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)n1,7 +pos,test,598,POS-C003946,CC(C)c1nc(N2CCCC3(C2)NC(=O)NC3=O)cc(C(C)(C)C)n1,[M+H]+,236325,236327,346.22375,34,20.0,CC(C)c1nc(C(C)(C)C)cc(N2CCCC3(C2)NC(=O)NC3=O)n1,4 +pos,test,599,POS-C003947,CC(C)c1nc(N2CCN(C(=O)C3CCOC3)CC2)[nH]c(=O)c1F,[M+H]+,150288,150290,339.18269,17,45.0,CC(C)c1nc(N2CCN(C(=O)C3CCOC3)CC2)[nH]c(=O)c1F,7 +pos,test,600,POS-C003950,CC(C)c1nc(N2CCN(c3ncncc3F)CC2)[nH]c(=O)c1F,[M+H]+,458657,458659,337.15829,9,20.0,CC(C)c1nc(N2CCN(c3ncncc3F)CC2)[nH]c(=O)c1F,7 +pos,test,601,POS-C003951,CC(C)c1nc(NC(=O)Cn2cnc3ccccc3c2=O)n[nH]1,[M+H]+,457990,457992,313.14075,34,20.0,CC(C)c1nc(NC(=O)Cn2cnc3ccccc3c2=O)n[nH]1,7 +pos,test,602,POS-C003954,CC(C)c1nc(S(=O)(=O)N2CCC(COc3cc4c(nn3)CCC4)CC2)cn1C,[M+H]+,300525,300527,420.20639,44,20.0,CC(C)c1nc(S(=O)(=O)N2CCC(COc3cc4c(nn3)CCC4)CC2)cn1C,4 +pos,test,603,POS-C003957,CC(C)c1nc(S(=O)(=O)NCC(c2ccco2)n2cccn2)cn1C,[M+H]+,146845,146847,364.14379,38,20.0,CC(C)c1nc(S(=O)(=O)NCC(c2ccco2)n2cccn2)cn1C,4 +pos,test,604,POS-C003958,CC(C)c1nc2c(NC(=O)CC3CCCCC3)cccn2n1,[M+H]+,193216,193218,301.20229,69,60.0,CC(C)c1nn2cccc(NC(=O)CC3CCCCC3)c2n1,7 +pos,test,605,POS-C003961,CC(C)c1nc2c([nH]1)CC(C(=O)O)CC2,[M+H]+,448312,448314,209.12845,148,20.0,CC(C)c1nc2c(CC(C(=O)O)CC2)[nH]1,7 +pos,test,606,POS-C003972,CC(C)c1nc2ccccc2n1C1CN(c2cc(=O)n(C)cn2)C1,[M+H]+,222094,222096,324.18189,9,20.0,CC(C)c1nc2ccccc2n1C1CN(c2cc(=O)n(C)cn2)C1,7 +pos,test,607,POS-C003984,CC(C)c1nccc(NC2CCN(C(=O)CCc3ccccc3)C2)n1,[M+H]+,540131,540133,339.21794,76,45.0,CC(C)c1nccc(NC2CCN(C(=O)CCc3ccccc3)C2)n1,7 +pos,test,608,POS-C004002,CC(C)c1nnc(C2CCN(C(=O)c3ccsc3)CC2)o1,[M+H]+,103053,103055,306.12707,21,20.0,CC(C)c1nnc(C2CCN(C(=O)c3ccsc3)CC2)o1,7 +pos,test,609,POS-C004015,CC(C)c1nnc(NC(=O)c2nc(S(C)(=O)=O)ncc2Br)s1,[M+H]+,12413,12415,405.96377,54,20.0,CC(C)c1nnc(NC(=O)c2nc(S(C)(=O)=O)ncc2Br)s1,9 +pos,test,610,POS-C004022,CC(C)c1nnc2n1CCN(C(=O)COc1cccc(Cl)c1)C2,[M+H]+,137055,137057,335.12693,88,60.0,CC(C)c1nnc2n1CCN(C(=O)COc1cccc(Cl)c1)C2,4 +pos,test,611,POS-C004049,CC(C)c1noc(CN2CCN(c3cc(C4CCC4)ncn3)CC2)n1,[M+H]+,531853,531855,343.22409,42,60.0,CC(C)c1noc(CN2CCN(c3cc(C4CCC4)ncn3)CC2)n1,7 +pos,test,612,POS-C004051,CC(C)c1noc(CN2CCN(c3nc(C4CC4)cc(=O)[nH]3)CC2)n1,[M+H]+,193640,193642,345.20335,96,60.0,CC(C)c1noc(CN2CCN(c3nc(C4CC4)cc(=O)[nH]3)CC2)n1,7 +pos,test,613,POS-C004053,CC(C)c1noc(CNc2ccccc2-n2cccn2)n1,[M+H]+,97259,97261,284.15059,21,20.0,CC(C)c1noc(CNc2ccccc2-n2cccn2)n1,7 +pos,test,614,POS-C004054,CC(C)c1noc(N2CCC(COc3ccc(-c4ccc(S(C)(=O)=O)cc4)nc3)CC2)n1,[M+H]+,547782,547784,457.1904,137,20.0,CC(C)c1noc(N2CCC(COc3cnc(-c4ccc(S(C)(=O)=O)cc4)cc3)CC2)n1,7 +pos,test,615,POS-C004058,CC(C)c1oc(-c2ccccc2)nc1C(=O)O,[M+H]+,40812,40814,232.09682,19,20.0,CC(C)c1c(C(=O)O)nc(-c2ccccc2)o1,7 +pos,test,616,POS-C004060,CC(C)c1oc2cc(O)ccc2c(=O)c1-c1nc2ccccc2n1C,[M+H]+,277971,277973,335.13902,15,20.0,CC(C)c1oc2cc(O)ccc2c(=O)c1-c1nc2ccccc2n1C,5 +pos,test,617,POS-C004065,CC(C)c1ocnc1CN1CCN(c2nc(C(C)(C)C)nc3c2CCC3)CC1,[M+H]+,546553,546555,384.27579,64,45.0,CC(C)c1c(CN2CCN(c3nc(C(C)(C)C)nc4c3CCC4)CC2)nco1,7 +pos,test,618,POS-C004070,CC(C)c1sc(N)nc1C(=O)O,[M+H]+,501125,501127,187.05357,55,60.0,CC(C)c1c(C(=O)O)nc(N)s1,7 +pos,test,619,POS-C004077,CC(C)n1c(=O)cc(N[C@@H](C)c2ccccc2)[nH]c1=O,[M+H]+,102738,102740,274.155,6,20.0,CC(C)n1c(=O)cc(N[C@@H](C)c2ccccc2)[nH]c1=O,15 +pos,test,620,POS-C004083,CC(C)n1c(N2CC3CN(C(=O)c4cn(C)nc4C(F)F)CC3C2)nc2ccccc21,[M+H]+,340580,340582,429.22089,150,20.0,CC(C)n1c(N2CC3CN(C(=O)c4cn(C)nc4C(F)F)CC3C2)nc2ccccc21,7 +pos,test,621,POS-C004096,CC(C)n1cc(C(=O)O)c2ccccc2c1=O,[M+H]+,40764,40766,232.09682,43,20.0,CC(C)n1cc(C(=O)O)c2ccccc2c1=O,7 +pos,test,622,POS-C004102,CC(C)n1cc(NC(=O)c2cc(C3CCCCC3)[nH]n2)cn1,[M+H]+,151291,151293,302.19754,39,30.0,CC(C)n1cc(NC(=O)c2n[nH]c(C3CCCCC3)c2)cn1,4 +pos,test,623,POS-C004110,CC(C)n1ccc(C(=O)NC(C(=O)O)c2ccccc2F)n1,[M+H]+,92875,92877,306.12485,31,20.0,CC(C)n1ccc(C(=O)NC(C(=O)O)c2ccccc2F)n1,4 +pos,test,624,POS-C004111,CC(C)n1ccc(C(=O)NC2CCCN(CC(F)(F)F)C2)n1,[M+H]+,76526,76528,319.17402,11,20.0,CC(C)n1ccc(C(=O)NC2CCCN(CC(F)(F)F)C2)n1,7 +pos,test,625,POS-C004123,CC(C)n1cccc1C(=O)N1CCN(c2ncccn2)CC1,[M+H]+,146265,146267,300.18189,23,15.0,CC(C)n1cccc1C(=O)N1CCN(c2ncccn2)CC1,7 +pos,test,626,POS-C004154,CC(C)n1cnc2cc(CNC(=O)c3ccc4c(c3)OCO4)ccc21,[M+H]+,533685,533687,338.14992,6,20.0,CC(C)n1cnc2cc(CNC(=O)c3ccc4c(c3)OCO4)ccc21,7 +pos,test,627,POS-C004156,CC(C)n1cnc2ccc(-c3noc(-c4cccs4)n3)cc21,[M+H]+,121667,121669,311.09611,47,60.0,CC(C)n1cnc2ccc(-c3noc(-c4cccs4)n3)cc21,7 +pos,test,628,POS-C004157,CC(C)n1cnnc1C1CCN(C(=O)c2cccs2)CC1,[M+H]+,107080,107082,305.14306,17,60.0,CC(C)n1cnnc1C1CCN(C(=O)c2cccs2)CC1,7 +pos,test,629,POS-C004162,CC(C)n1nc(-c2cc3cc(O)ccc3[nH]2)c2c(N)ncnc21,[M+H]+,128876,128878,309.14583,19,60.0,CC(C)n1nc(-c2cc3c(ccc(O)c3)[nH]2)c2c(N)ncnc21,5 +pos,test,630,POS-C004194,CC(C)n1ncnc1CNS(=O)(=O)c1ccc2c(c1)CCC2,[M+H]+,106334,106336,321.13797,30,30.0,CC(C)n1ncnc1CNS(=O)(=O)c1cc2c(cc1)CCC2,7 +pos,test,631,POS-C004203,CC(C1CC1)n1cc(NC(=O)c2cc[nH]c2C2CC2)cn1,[M+H]+,143256,143258,285.17099,80,20.0,CC(C1CC1)n1cc(NC(=O)c2c(C3CC3)[nH]cc2)cn1,7 +pos,test,632,POS-C004214,CC(CC(=O)NCc1cccnc1-n1ccnc1)NC(=O)C1CCCCC1,[M+H]+,298159,298161,370.22375,21,60.0,CC(CC(=O)NCc1c(-n2ccnc2)nccc1)NC(=O)C1CCCCC1,7 +pos,test,633,POS-C004216,CC(CC(=O)Nc1ccccc1-c1nn[nH]n1)CC(C)(C)C,[M+H]+,151366,151368,302.19754,67,60.0,CC(CC(=O)Nc1ccccc1-c1n[nH]nn1)CC(C)(C)C,9 +pos,test,634,POS-C004229,CC(CC(O)C(C)(O)C1CCC2(O)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C)C(C)(O)CO,[M+H]+,401390,401392,511.32654,32,60.0,CC(CC(O)C(C)(O)C1CCC2(O)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C)C(C)(O)CO,7 +pos,test,635,POS-C004233,CC(CCC(O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1CC[C@@]2(C)C3[C@@H](O)CC4C(C)(C)C=CC(=O)[C@@]45C[C@@]35CC[C@]12C,[M+H]+,420262,420264,767.45762,36,20.0,CC(CCC(O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1CC[C@@]2(C)C3[C@@H](O)CC4C(C)(C)C=CC(=O)[C@@]45C[C@@]35CC[C@]12C,4 +pos,test,636,POS-C004248,CC(CCc1ccccc1)NC(=O)Nc1cn(C)c2ccccc12,[M+H]+,289371,289373,322.19139,27,20.0,CC(CCc1ccccc1)NC(=O)Nc1cn(C)c2ccccc12,4 +pos,test,637,POS-C004249,CC(CCc1ccccc1)NC(=O)c1ccc(Br)o1,[M+H]+,91845,91847,322.04372,22,20.0,CC(CCc1ccccc1)NC(=O)c1ccc(Br)o1,7 +pos,test,638,POS-C004250,CC(CCc1ccccc1)NC(C)C(O)c1ccc(O)cc1,[M+H]+,535974,535976,300.19581,57,30.0,CC(CCc1ccccc1)NC(C)C(O)c1ccc(O)cc1,15 +pos,test,639,POS-C004259,CC(CN(C)Cc1ccccc1)OC(=O)c1cc2ccccc2o1,[M+H]+,285731,285733,324.15942,29,20.0,CC(CN(C)Cc1ccccc1)OC(=O)c1cc2ccccc2o1,7 +pos,test,640,POS-C004265,CC(CN1CCCC1)OC(=O)C(c1ccccc1)c1ccccc1,[M+H]+,543007,543009,324.19581,15,30.0,CC(CN1CCCC1)OC(=O)C(c1ccccc1)c1ccccc1,7 +pos,test,641,POS-C004266,CC(CN1CCCC1)OC(=O)c1ccc(Br)cc1,[M+H]+,70663,70665,312.05937,27,20.0,CC(CN1CCCC1)OC(=O)c1ccc(Br)cc1,4 +pos,test,642,POS-C004267,CC(CN1CCCC1)OC(=O)c1ccc(Cl)cc1Cl,[M+H]+,68025,68027,302.07091,28,20.0,CC(CN1CCCC1)OC(=O)c1ccc(Cl)cc1Cl,4 +pos,test,643,POS-C004268,CC(CN1CCCC1=O)NC(=O)NCc1ccc(S(C)(=O)=O)cc1,[M+H]+,151094,151096,354.1482,64,20.0,CC(CN1CCCC1=O)NC(=O)NCc1ccc(S(C)(=O)=O)cc1,4 +pos,test,644,POS-C004273,CC(CN1CCCCC1)OC(=O)c1ccccc1Br,[M+H]+,105092,105094,326.07502,22,30.0,CC(CN1CCCCC1)OC(=O)c1ccccc1Br,7 +pos,test,645,POS-C004275,CC(CN1CCN(C)CC1)OC(=O)c1cccc(Br)c1,[M+H]+,459905,459907,341.08592,10,20.0,CC(CN1CCN(C)CC1)OC(=O)c1cccc(Br)c1,7 +pos,test,646,POS-C004280,CC(CN1CCOCC1)OC(=O)c1ccc(C(C)(C)C)cc1,[M+H]+,236509,236511,306.20637,5,20.0,CC(CN1CCOCC1)OC(=O)c1ccc(C(C)(C)C)cc1,12 +pos,test,647,POS-C004289,CC(CNC(=O)c1ccc2[nH]c(=O)n(C)c2c1)Cc1cccs1,[M+H]+,523949,523951,330.12707,20,30.0,CC(CNC(=O)c1cc2c(cc1)[nH]c(=O)n2C)Cc1cccs1,4 +pos,test,648,POS-C004302,CC(CNCC1(c2ccc3c(c2)OCO3)CCOCC1)c1ccccc1,[M+H]+,546193,546195,354.20637,41,20.0,CC(CNCC1(c2cc3c(cc2)OCO3)CCOCC1)c1ccccc1,7 +pos,test,649,POS-C004303,CC(CNCc1ccc(-c2ccccc2)cc1)Oc1ccccn1,[M+H]+,312943,312945,319.18049,21,20.0,CC(CNCc1ccc(-c2ccccc2)cc1)Oc1ccccn1,4 +pos,test,650,POS-C004308,CC(CO)(CO)Cn1cnc2c(N3CCCC(c4ccn[nH]4)C3)ncnc21,[M+H]+,234186,234188,372.21425,4,20.0,CC(CO)(CO)Cn1cnc2c1ncnc2N1CCCC(c2ccn[nH]2)C1,5 +pos,test,651,POS-C004311,CC(CO[C@@H]1O[C@H](COC(=O)/C=C/c2ccc(O)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O)C1(O)COC(=O)C1,[M+H]+,343741,343743,485.16535,29,20.0,CC(CO[C@@H]1O[C@H](COC(=O)/C=C/c2cc(O)c(O)cc2)[C@@H](O)[C@H](O)[C@H]1O)C1(O)COC(=O)C1,4 +pos,test,652,POS-C004325,CC(Cc1ccc(O)c(O)c1)C(C)Cc1ccc(O)c(OC(=O)c2ccc(O)cc2)c1,[M+H]+,377875,377877,423.18021,5,20.0,CC(Cc1cc(O)c(O)cc1)C(C)Cc1cc(OC(=O)c2ccc(O)cc2)c(O)cc1,2 +pos,test,653,POS-C004331,CC(Cc1cccc(Cl)c1)C(=O)N1CCc2nn(C)c(=O)cc2C1,[M+H]+,216061,216063,346.13168,36,60.0,CC(Cc1cc(Cl)ccc1)C(=O)N1CCc2nn(C)c(=O)cc2C1,4 +pos,test,654,POS-C004345,CC(Cc1cnc[nH]1)C(=O)O,[M+H]+,557814,557816,155.0815,22,60.0,CC(Cc1cnc[nH]1)C(=O)O,7 +pos,test,655,POS-C004351,CC(Cc1nc(-c2ccccc2)no1)NC(=O)c1cccc(C#N)c1,[M+H]+,241998,242000,333.1346,25,20.0,CC(Cc1nc(-c2ccccc2)no1)NC(=O)c1cccc(C#N)c1,4 +pos,test,656,POS-C004353,CC(Cc1nc2c(cnn2-c2ccccc2Cl)c(=O)[nH]1)C(F)(F)F,[M+H]+,512021,512023,357.07245,11,20.0,CC(Cc1nc2c(cnn2-c2ccccc2Cl)c(=O)[nH]1)C(F)(F)F,4 +pos,test,657,POS-C004364,CC(Cn1ncc2ccccc2c1=O)NC(=O)NC1CC2CCC1C2,[M+H]+,265158,265160,341.1972,39,20.0,CC(Cn1ncc2ccccc2c1=O)NC(=O)NC1CC2CCC1C2,7 +pos,test,658,POS-C004367,CC(F)(F)c1ccc(Cn2cc(CCNC(=O)C34CCC(C(=O)O)(CC3)CC4)nn2)nc1,[M+H]+,341881,341883,448.21547,5,30.0,CC(F)(F)c1cnc(Cn2cc(CCNC(=O)C34CCC(C(=O)O)(CC3)CC4)nn2)cc1,7 +pos,test,659,POS-C004371,CC(N)(C(=O)O)c1ccc(Cl)cc1,[M+H]+,439331,439333,200.04728,9,20.0,CC(N)(C(=O)O)c1ccc(Cl)cc1,4 +pos,test,660,POS-C004372,CC(N)(C(=O)O)c1cccc(C(F)(F)F)c1,[M+H]+,121,123,234.07364,57,60.0,CC(N)(C(=O)O)c1cc(C(F)(F)F)ccc1,7 +pos,test,661,POS-C004384,CC(N)CC(=O)Nc1ccc(=O)n(Cc2ccc(Cl)c(Cl)c2)c1,[M+H]+,129343,129345,354.07706,55,20.0,CC(N)CC(=O)Nc1cn(Cc2cc(Cl)c(Cl)cc2)c(=O)cc1,4 +pos,test,662,POS-C004393,CC(NC(=O)C(C)(c1ccccc1)c1ccccc1)c1ccccc1,[M+H]+,492171,492173,330.18524,26,60.0,CC(NC(=O)C(C)(c1ccccc1)c1ccccc1)c1ccccc1,7 +pos,test,663,POS-C004397,CC(NC(=O)C(N)CC(O)C(=O)O)C(O)C12CC1CC=CC2=O,[M+H]+,110827,110829,327.15506,25,15.0,CC(NC(=O)C(N)CC(O)C(=O)O)C(O)C12CC1CC=CC2=O,7 +pos,test,664,POS-C004404,CC(NC(=O)C1(S(C)(=O)=O)CCC1)c1cccnc1,[M+H]+,48927,48929,283.11109,93,20.0,CC(NC(=O)C1(S(C)(=O)=O)CCC1)c1cnccc1,7 +pos,test,665,POS-C004416,CC(NC(=O)C1CCCCC1)C(=O)NCc1nc(C2CC2)no1,[M+H]+,464709,464711,321.19212,20,60.0,CC(NC(=O)C1CCCCC1)C(=O)NCc1nc(C2CC2)no1,4 +pos,test,666,POS-C004419,CC(NC(=O)C1CCN(C(=O)N2CCOc3ccc(Cl)cc32)CC1)c1ccccc1,[M+H]+,355487,355489,428.17354,55,20.0,CC(NC(=O)C1CCN(C(=O)N2CCOc3c2cc(Cl)cc3)CC1)c1ccccc1,4 +pos,test,667,POS-C004424,CC(NC(=O)C1CCNc2c1nnn2C)c1ccc(F)cc1,[M+H]+,458695,458697,304.15681,33,15.0,CC(NC(=O)C1CCNc2c1nnn2C)c1ccc(F)cc1,4 +pos,test,668,POS-C004425,CC(NC(=O)C1CCOCC1)C(=O)O,[M+H]+,443128,443130,202.10738,53,20.0,CC(NC(=O)C1CCOCC1)C(=O)O,9 +pos,test,669,POS-C004438,CC(NC(=O)CCC1COc2ccccc2O1)c1ccccc1,[M+H]+,534586,534588,312.15942,47,60.0,CC(NC(=O)CCC1COc2ccccc2O1)c1ccccc1,7 +pos,test,670,POS-C004451,CC(NC(=O)CSc1nc(N)cc(N)n1)c1ccccc1,[M+H]+,454633,454635,304.12266,78,20.0,CC(NC(=O)CSc1nc(N)cc(N)n1)c1ccccc1,7 +pos,test,671,POS-C004452,CC(NC(=O)CSc1nnc(-c2cc3cc(Br)ccc3o2)n1C)c1ccccc1,[M+H]+,306178,306180,471.04848,150,20.0,CC(NC(=O)CSc1nnc(-c2cc3c(ccc(Br)c3)o2)n1C)c1ccccc1,4 +pos,test,672,POS-C004458,CC(NC(=O)Cn1cc(CO)nn1)c1ccc(Cl)cc1Cl,[M+H]+,41156,41158,329.05666,26,20.0,CC(NC(=O)Cn1cc(CO)nn1)c1c(Cl)cc(Cl)cc1,4 +pos,test,673,POS-C004466,CC(NC(=O)N1CCC2(CC1)NC(=O)N(C)C2=O)c1cccc(F)c1F,[M+H]+,178982,178984,367.15762,63,60.0,CC(NC(=O)N1CCC2(CC1)NC(=O)N(C)C2=O)c1c(F)c(F)ccc1,4 +pos,test,674,POS-C004468,CC(NC(=O)N1CCCC1)c1ccc(-n2ccnc2)cc1,[M+H]+,143288,143290,285.17099,3,30.0,CC(NC(=O)N1CCCC1)c1ccc(-n2ccnc2)cc1,7 +pos,test,675,POS-C004474,CC(NC(=O)N1CCn2c(Cc3ccccc3Cl)nnc2C1)c1ccccc1,[M+H]+,312426,312428,396.15856,52,60.0,CC(NC(=O)N1CCn2c(Cc3ccccc3Cl)nnc2C1)c1ccccc1,7 +pos,test,676,POS-C004477,CC(NC(=O)N1Cc2ccccc2CC1C)c1csnn1,[M+H]+,101139,101141,303.12741,59,20.0,CC(NC(=O)N1Cc2ccccc2CC1C)c1csnn1,4 +pos,test,677,POS-C004506,CC(NC(=O)c1ccc(-n2cccn2)cc1)C(C)C(=O)O,[M+H]+,96578,96580,288.13427,150,20.0,CC(NC(=O)c1ccc(-n2cccn2)cc1)C(C)C(=O)O,4 +pos,test,678,POS-C004537,CC(NC(=O)c1cn2ccccc2n1)c1cc(F)ccc1N1CCN(C)CC1,[M+H]+,317299,317301,382.20376,54,20.0,CC(NC(=O)c1cn2ccccc2n1)c1c(N2CCN(C)CC2)ccc(F)c1,7 +pos,test,679,POS-C004538,CC(NC(=O)c1cn[nH]c1-c1ccc(Cl)cc1)c1cccc(NS(C)(=O)=O)c1,[M+H]+,248389,248391,419.09391,25,30.0,CC(NC(=O)c1c(-c2ccc(Cl)cc2)[nH]nc1)c1cc(NS(C)(=O)=O)ccc1,7 +pos,test,680,POS-C004545,CC(NC(=O)c1nnn(-c2ccccc2Cl)c1-c1ccccn1)c1cccnc1,[M+H]+,304028,304030,405.12251,68,60.0,CC(NC(=O)c1nnn(-c2ccccc2Cl)c1-c1ccccn1)c1cccnc1,7 +pos,test,681,POS-C004556,CC(NCCC(C)(C)O)c1ccc(S(=O)(=O)N(C)C)cc1,[M+H]+,114723,114725,315.17369,6,60.0,CC(NCCC(C)(C)O)c1ccc(S(=O)(=O)N(C)C)cc1,7 +pos,test,682,POS-C004557,CC(NCCC(c1ccccc1)c1ccccc1)c1ccccc1,[M+H]+,492436,492438,316.20598,19,60.0,CC(NCCC(c1ccccc1)c1ccccc1)c1ccccc1,16 +pos,test,683,POS-C004558,CC(NCCCC1(C#N)CCOCC1)c1ccc(-n2cncn2)cc1,[M+H]+,267531,267533,340.21319,51,60.0,CC(NCCCC1(C#N)CCOCC1)c1ccc(-n2cncn2)cc1,4 +pos,test,684,POS-C004578,CC(Nc1nc(N2CCOCC2)c2cnn(-c3ccc(F)cc3)c2n1)c1ccccc1,[M+H]+,352289,352291,419.19901,46,20.0,CC(Nc1nc(N2CCOCC2)c2cnn(-c3ccc(F)cc3)c2n1)c1ccccc1,4 +pos,test,685,POS-C004581,CC(O)(C#Cc1ccc2c(c1)N(c1nc(N)ncc1Cl)CC2)c1nccs1,[M+H]+,241010,241012,398.08369,26,20.0,CC(O)(C#Cc1cc2c(cc1)CCN2c1nc(N)ncc1Cl)c1nccs1,7 +pos,test,686,POS-C004588,CC(O)(CCc1ccccc1)C(=O)N1CCCc2[nH]ncc21,[M+H]+,183029,183031,300.17065,114,20.0,CC(O)(CCc1ccccc1)C(=O)N1CCCc2c1cn[nH]2,4 +pos,test,687,POS-C004590,CC(O)(CCc1ccccc1)C(=O)NCc1nc(-c2ccccn2)n[nH]1,[M+H]+,257198,257200,352.1768,14,20.0,CC(O)(CCc1ccccc1)C(=O)NCc1nc(-c2ccccn2)n[nH]1,4 +pos,test,688,POS-C004593,CC(O)(CCc1ccccc1)CNC(=O)Nc1cccs1,[M+H]+,142336,142338,305.13182,12,15.0,CC(O)(CCc1ccccc1)CNC(=O)Nc1cccs1,7 +pos,test,689,POS-C004610,CC(O)(CNC(=O)c1cc(-c2ccccc2)on1)Cc1ccco1,[M+H]+,211007,211009,327.13393,23,20.0,CC(O)(CNC(=O)c1cc(-c2ccccc2)on1)Cc1ccco1,4 +pos,test,690,POS-C004614,CC(O)(CNC(=O)c1ccccc1C(F)(F)F)Cc1ccco1,[M+H]+,126356,126358,328.1155,36,60.0,CC(O)(CNC(=O)c1ccccc1C(F)(F)F)Cc1ccco1,7 +pos,test,691,POS-C004619,CC(O)(CO)CCC(O)C(C)(O)C1CCC2(O)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C,[M+H]+,397209,397211,497.31089,9,60.0,CC(O)(CO)CCC(O)C(C)(O)C1CCC2(O)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C,4 +pos,test,692,POS-C004620,CC(O)(CO)CNC(=O)C1CCCN(C(=O)C2CC2)C1,[M+H]+,79120,79122,285.18088,24,20.0,CC(O)(CO)CNC(=O)C1CCCN(C(=O)C2CC2)C1,4 +pos,test,693,POS-C004627,CC(O)C(=O)N1CCN(C(=O)C2(c3ccc(F)cc3)CCCCC2)CC1,[M+H]+,297674,297676,363.20785,22,20.0,CC(O)C(=O)N1CCN(C(=O)C2(c3ccc(F)cc3)CCCCC2)CC1,4 +pos,test,694,POS-C004628,CC(O)C(=O)N1CCN(C(=O)c2cn(Cc3cccs3)nn2)CC1,[M+H]+,104150,104152,350.12814,16,20.0,CC(O)C(=O)N1CCN(C(=O)c2cn(Cc3cccs3)nn2)CC1,4 +pos,test,695,POS-C004631,CC(O)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)O)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C,[M+H]+,499228,499230,759.43861,26,15.0,CC(O)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)O)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C,7 +pos,test,696,POS-C004640,CC(O)C(O)(C(=O)OCc1cc(O)ccc1NC(=O)CCC(N)C(=O)O)C(C)O,[M+H]+,235135,235137,415.17111,34,60.0,CC(O)C(O)(C(=O)OCc1c(NC(=O)CCC(N)C(=O)O)ccc(O)c1)C(C)O,15 +pos,test,697,POS-C004641,CC(O)C(O)(C(=O)OCc1ccccc1NC(=O)CCC(=O)O)C(C)O,[M+H]+,526377,526379,370.14964,16,20.0,CC(O)C(O)(C(=O)OCc1ccccc1NC(=O)CCC(=O)O)C(C)O,7 +pos,test,698,POS-C004647,CC(O)CC1CCCN1C(=O)c1sccc1S(=O)(=O)N1CCOCC1,[M+H]+,152662,152664,389.11994,24,60.0,CC(O)CC1CCCN1C(=O)c1c(S(=O)(=O)N2CCOCC2)ccs1,7 +pos,test,699,POS-C004655,CC(O)CNC(=O)Cn1cc(-c2ccccc2)nn1,[M+H]+,45896,45898,261.1346,48,60.0,CC(O)CNC(=O)Cn1cc(-c2ccccc2)nn1,4 +pos,test,700,POS-C004663,CC(O)c1cc(Cl)ccc1Sc1ccccc1CN1CCN(C)CC1,[M+H]+,484118,484120,377.14489,35,20.0,CC(O)c1c(Sc2ccccc2CN2CCN(C)CC2)ccc(Cl)c1,4 +pos,test,701,POS-C004670,CC(O)c1cccc(N2CCC(C(=O)N3CCCCC3)CC2)n1,[M+H]+,235786,235788,318.2176,11,20.0,CC(O)c1nc(N2CCC(C(=O)N3CCCCC3)CC2)ccc1,7 +pos,test,702,POS-C004672,CC(O)c1ncc(C(=O)NC2(C)CCOCC2)s1,[M+H]+,31355,31357,271.11109,66,20.0,CC(O)c1ncc(C(=O)NC2(C)CCOCC2)s1,4 +pos,test,703,POS-C004682,CC(OCC1CC1)C(=O)Nc1ncnn1-c1ncccn1,[M+H]+,451997,451999,289.14075,54,20.0,CC(OCC1CC1)C(=O)Nc1ncnn1-c1ncccn1,7 +pos,test,704,POS-C004688,CC(Oc1ccc(-c2cnc3ccccc3n2)cc1)C(=O)N1CCN(c2ncccn2)CC1,[M+H]+,376086,376088,441.20335,69,20.0,CC(Oc1ccc(-c2cnc3ccccc3n2)cc1)C(=O)N1CCN(c2ncccn2)CC1,4 +pos,test,705,POS-C004690,CC(Oc1ccc(C(C)(C)C)cc1)C(=O)Nc1nccs1,[M+H]+,142383,142385,305.13182,15,20.0,CC(Oc1ccc(C(C)(C)C)cc1)C(=O)Nc1nccs1,4 +pos,test,706,POS-C004695,CC(Oc1ccc(Cl)cc1Cl)C(=O)NC1CCCCC1C,[M+H]+,144755,144757,330.10221,17,20.0,CC(Oc1ccc(Cl)cc1Cl)C(=O)NC1CCCCC1C,4 +pos,test,707,POS-C004704,CC(Oc1ccc2c(c1)OCO2)C(=O)N1CC(N2CC3CCCC3C2)C1,[M+H]+,296688,296690,359.19653,125,20.0,CC(Oc1ccc2c(c1)OCO2)C(=O)N1CC(N2CC3CCCC3C2)C1,7 +pos,test,708,POS-C004706,CC(Oc1ccc2c(c1)OCO2)C(=O)NCCOc1ccccc1,[M+H]+,215866,215868,330.1336,31,30.0,CC(Oc1ccc2c(c1)OCO2)C(=O)NCCOc1ccccc1,7 +pos,test,709,POS-C004709,CC(Oc1ccc2c3c(c(=O)oc2c1)CCCC3)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,[M+H]+,391676,391678,475.18636,24,20.0,CC(Oc1cc2c(cc1)c1c(CCCC1)c(=O)o2)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,4 +pos,test,710,POS-C004713,CC(Oc1cccc(Cl)c1)C(=O)Nc1ccc2c(c1)Sc1ncccc1C(=O)N2C,[M+H]+,328955,328957,440.08302,86,20.0,CC(Oc1cccc(Cl)c1)C(=O)Nc1ccc2c(c1)Sc1ncccc1C(=O)N2C,7 +pos,test,711,POS-C004717,CC(Oc1ccccc1)C(=O)N(Cc1ccccc1)Cc1ccccc1,[M+H]+,352970,352972,346.18016,32,60.0,CC(Oc1ccccc1)C(=O)N(Cc1ccccc1)Cc1ccccc1,7 +pos,test,712,POS-C004720,CC(Oc1ccccc1)C(=O)N1CC(Cn2cc(Cl)cn2)C1,[M+H]+,133301,133303,320.11603,60,20.0,CC(Oc1ccccc1)C(=O)N1CC(Cn2cc(Cl)cn2)C1,4 +pos,test,713,POS-C004722,CC(Oc1ccccc1)C(=O)N1CC2(CC(c3ccccc3)C2)C1,[M+H]+,316468,316470,322.18016,48,60.0,CC(Oc1ccccc1)C(=O)N1CC2(CC(c3ccccc3)C2)C1,7 +pos,test,714,POS-C004723,CC(Oc1ccccc1)C(=O)N1CCC(CC(=O)O)CC1,[M+H]+,147369,147371,292.15433,35,20.0,CC(Oc1ccccc1)C(=O)N1CCC(CC(=O)O)CC1,7 +pos,test,715,POS-C004725,CC(Oc1ccccc1)C(=O)N1CCC(c2ccccc2Cl)S(=O)(=O)CC1,[M+H]+,286277,286279,408.10308,23,60.0,CC(Oc1ccccc1)C(=O)N1CCC(c2ccccc2Cl)S(=O)(=O)CC1,3 +pos,test,716,POS-C004726,CC(Oc1ccccc1)C(=O)N1CCC(c2ccsc2)CC1,[M+H]+,222724,222726,316.13658,40,30.0,CC(Oc1ccccc1)C(=O)N1CCC(c2ccsc2)CC1,7 +pos,test,717,POS-C004733,CC(Oc1ccccc1)C(=O)NC1CCN(Cc2ccccc2)CC1,[M+H]+,488118,488120,339.2067,50,20.0,CC(Oc1ccccc1)C(=O)NC1CCN(Cc2ccccc2)CC1,7 +pos,test,718,POS-C004734,CC(Oc1ccccc1)C(=O)NCC(c1ccsc1)c1ccco1,[M+H]+,250798,250800,342.11584,50,60.0,CC(Oc1ccccc1)C(=O)NCC(c1ccsc1)c1ccco1,7 +pos,test,719,POS-C004738,CC(Oc1ccccc1)C(=O)NCCc1ccc(-c2ccoc2)s1,[M+H]+,250756,250758,342.11584,27,20.0,CC(Oc1ccccc1)C(=O)NCCc1ccc(-c2ccoc2)s1,4 +pos,test,720,POS-C004750,CC(Oc1ccccc1)C(=O)NCc1nccnc1-c1ccsc1,[M+H]+,207299,207301,340.11142,56,20.0,CC(Oc1ccccc1)C(=O)NCc1nccnc1-c1ccsc1,7 +pos,test,721,POS-C004752,CC(Oc1ccccc1)C(=O)Nc1cccc(-c2cnc3n2CCC3)c1,[M+H]+,311093,311095,348.17065,15,20.0,CC(Oc1ccccc1)C(=O)Nc1cccc(-c2cnc3n2CCC3)c1,7 +pos,test,722,POS-C004760,CC(Oc1ccccc1C(F)(F)F)C(=O)N1CCC(NC(=O)C2CC2)CC1,[M+H]+,480145,480147,385.17335,17,20.0,CC(Oc1ccccc1C(F)(F)F)C(=O)N1CCC(NC(=O)C2CC2)CC1,7 +pos,test,723,POS-C004761,CC(Oc1ccccc1Cl)C(=O)N1CCC(c2ccnn2C)CC1,[M+H]+,223345,223347,348.14733,37,30.0,CC(Oc1ccccc1Cl)C(=O)N1CCC(c2ccnn2C)CC1,7 +pos,test,724,POS-C004762,CC(Oc1ccccc1Cl)C(=O)NCCc1ccccc1,[M+H]+,467742,467744,304.10988,22,30.0,CC(Oc1ccccc1Cl)C(=O)NCCc1ccccc1,7 +pos,test,725,POS-C004763,CC(Oc1ccccc1Cl)C(=O)Nc1ccc2c(c1)CCC2,[M+H]+,209062,209064,316.10988,29,60.0,CC(Oc1ccccc1Cl)C(=O)Nc1ccc2c(c1)CCC2,4 +pos,test,726,POS-C004766,CC(Oc1ccccc1F)C(=O)N1CC(N2CC3CCCC3C2)C1,[M+H]+,266561,266563,333.19728,60,20.0,CC(Oc1ccccc1F)C(=O)N1CC(N2CC3CCCC3C2)C1,7 +pos,test,727,POS-C004768,CC(Oc1ccccc1F)C(=O)NCc1cncc(-c2ccco2)c1,[M+H]+,243466,243468,341.1296,19,45.0,CC(Oc1ccccc1F)C(=O)NCc1cncc(-c2ccco2)c1,7 +pos,test,728,POS-C004774,CC(Sc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,[M+H]+,254885,254887,425.07549,36,60.0,CC(Sc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,7 +pos,test,729,POS-C004776,CC(Sc1nc2c(N)ncnc2n1Cc1ccccc1)C(=O)O,[M+H]+,91349,91351,330.10192,26,60.0,CC(Sc1nc2c(N)ncnc2n1Cc1ccccc1)C(=O)O,7 +pos,test,730,POS-C004786,CC(c1ccc(F)c(F)c1)N(C)C(=O)c1cn(Cc2cccc(F)c2)nn1,[M+H]+,532976,532978,375.14272,150,20.0,CC(c1cc(F)c(F)cc1)N(C)C(=O)c1cn(Cc2cc(F)ccc2)nn1,4 +pos,test,731,POS-C004797,CC(c1ccccc1)N1CCC(Oc2ccncc2Br)C1,[M+H]+,173734,173736,347.07535,45,20.0,CC(c1ccccc1)N1CCC(Oc2ccncc2Br)C1,7 +pos,test,732,POS-C004800,CC(c1ccccc1)N1CCCC(C(=O)N2CCSCC2)C1,[M+H]+,235146,235148,319.18386,32,60.0,CC(c1ccccc1)N1CCCC(C(=O)N2CCSCC2)C1,7 +pos,test,733,POS-C004810,CC(c1cccs1)N(C)C(=O)Cn1cnnn1,[M+H]+,3634,3636,252.09136,19,15.0,CC(c1cccs1)N(C)C(=O)Cn1cnnn1,4 +pos,test,734,POS-C004821,CC/C(=C(/c1ccc(OCCNC/C=C/C(=O)N(C)C)cc1)c1ccc2[nH]ncc2c1)c1ccccc1,[M+H]+,409024,409026,495.27545,8,20.0,CC/C(=C(/c1ccc(OCCNC/C=C/C(=O)N(C)C)cc1)c1cc2c(cc1)[nH]nc2)c1ccccc1,7 +pos,test,735,POS-C004824,CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1,[M+H]+,386961,386963,372.23219,13,20.0,CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1,31 +pos,test,736,POS-C004835,CC/C=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(COC(N)=O)CS[C@H]12)c1csc(N)n1,[M+H]+,359043,359045,568.15303,49,60.0,CC/C=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(COC(N)=O)CS[C@H]12)c1csc(N)n1,12 +pos,test,737,POS-C004836,CC/C=C/C=C/C1(C)OC(OC)=C(C(=O)C2C(C)C(=O)c3cc(OC)c(O)c(O)c3C2(C)O)C1=O,[M+H]+,387758,387760,487.19626,150,20.0,CC/C=C/C=C/C1(C)OC(OC)=C(C(=O)C2C(C)C(=O)c3cc(OC)c(O)c(O)c3C2(C)O)C1=O,4 +pos,test,738,POS-C004839,CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCCNC(=O)c1ccccc1O,[M+H]+,409473,409475,491.32682,150,20.0,CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCCNC(=O)c1ccccc1O,4 +pos,test,739,POS-C004853,CC1(C(=O)NC2CCN(Cc3ccc(F)cc3)C2=O)CCCOC1,[M+H]+,227072,227074,335.17655,9,20.0,CC1(C(=O)NC2CCN(Cc3ccc(F)cc3)C2=O)CCCOC1,7 +pos,test,740,POS-C004857,CC1(C(=O)NCc2cccc(F)c2)CCCN(C(=O)CSc2ccccc2)C1,[M+H]+,339082,339084,401.16935,9,20.0,CC1(C(=O)NCc2cccc(F)c2)CCCN(C(=O)CSc2ccccc2)C1,7 +pos,test,741,POS-C004867,CC1(C(=O)O)CCCN(C(=O)CCC(F)(F)F)C1,[M+H]+,17259,17261,268.1155,19,20.0,CC1(C(=O)O)CCCN(C(=O)CCC(F)(F)F)C1,4 +pos,test,742,POS-C004868,CC1(C(=O)O)CCCN(C(=O)Cc2cnn3ccccc23)C1,[M+H]+,138438,138440,302.14992,33,30.0,CC1(C(=O)O)CCCN(C(=O)Cc2c3ccccn3nc2)C1,4 +pos,test,743,POS-C004870,CC1(C(=O)O)CCCN(C(=O)c2ccccc2)C1,[M+H]+,70034,70036,248.12812,26,60.0,CC1(C(=O)O)CCCN(C(=O)c2ccccc2)C1,7 +pos,test,744,POS-C004877,CC1(C)C(/C=C/C=C/C=C/C=C2\N(CCCCS(=O)(=O)O)c3ccc4ccccc4c3C2(C)C)=[N+](CCCCS(=O)(=O)[O-])c2ccc3ccccc3c21,[M+H]+,556420,556422,753.30266,26,60.0,CC1(C)C(/C=C/C=C/C=C/C=C2\N(CCCCS(=O)(=O)O)c3c(c4ccccc4cc3)C2(C)C)=[N+](CCCCS(=O)(=O)[O-])c2c1c1ccccc1cc2,9 +pos,test,745,POS-C004883,CC1(C)C(=O)NC2=C1C(=O)C(=O)c1ccccc12,[M+H]+,56841,56843,242.08117,39,45.0,CC1(C)C(=O)NC2=C1C(=O)C(=O)c1ccccc21,7 +pos,test,746,POS-C004885,CC1(C)C(=O)NCCN1C(=O)C1CCCN(C(=O)CCOc2ccccc2)C1,[M+H]+,325282,325284,388.22308,38,60.0,CC1(C)C(=O)NCCN1C(=O)C1CCCN(C(=O)CCOc2ccccc2)C1,7 +pos,test,747,POS-C004900,CC1(C)C2CCC1(CS(=O)(=O)NC1CCCCC1)C(=O)C2,[M+H]+,154792,154794,314.17844,40,20.0,CC1(C)C2CCC1(CS(=O)(=O)NC1CCCCC1)C(=O)C2,4 +pos,test,748,POS-C004903,CC1(C)C2CN(C(=O)c3ccc(C(=O)O)cc3)CC21,[M+H]+,97790,97792,260.12812,48,20.0,CC1(C)C2CN(C(=O)c3ccc(C(=O)O)cc3)CC21,7 +pos,test,749,POS-C004926,CC1(C)CC(=O)C2=C(C1)Nc1nc(-c3ccccc3)nn1C2c1cccc(O)c1,[M+H]+,351177,351179,387.18155,150,20.0,CC1(C)CC(=O)C2=C(C1)Nc1nc(-c3ccccc3)nn1C2c1cccc(O)c1,4 +pos,test,750,POS-C004931,CC1(C)CC(=O)C=C(NNC(=O)c2ccc(C(C)(C)C)cc2)C1,[M+H]+,536169,536171,315.2067,30,45.0,CC1(C)CC(=O)C=C(NNC(=O)c2ccc(C(C)(C)C)cc2)C1,7 +pos,test,751,POS-C004933,CC1(C)CC(=O)CC(=NNC(=O)CCC(=O)Nc2ccccc2)C1,[M+H]+,228455,228457,330.18122,17,30.0,CC1(C)CC(=O)CC(=NNC(=O)CCC(=O)Nc2ccccc2)C1,7 +pos,test,752,POS-C004948,CC1(C)CC(NC(=O)C(C)(C)Oc2ccc(Cl)cc2)CC(C)(C)N1,[M+H]+,536836,536838,353.19903,3,20.0,CC1(C)CC(NC(=O)C(C)(C)Oc2ccc(Cl)cc2)CC(C)(C)N1,7 +pos,test,753,POS-C004951,CC1(C)CC(NC(=O)CCc2cn[nH]c2)CC(C)(C)C1,[M+H]+,154547,154549,278.22269,22,60.0,CC1(C)CC(NC(=O)CCc2c[nH]nc2)CC(C)(C)C1,7 +pos,test,754,POS-C004955,CC1(C)CC(NC(=O)N2CCC(Cn3ccnn3)CC2)c2ccc(F)cc2O1,[M+H]+,296354,296356,388.21433,150,20.0,CC1(C)CC(NC(=O)N2CCC(Cn3ccnn3)CC2)c2c(cc(F)cc2)O1,4 +pos,test,755,POS-C004959,CC1(C)CC(NC(=O)NC2CCCOc3ccccc32)CC(C)(C)N1,[M+H]+,301527,301529,346.2489,28,20.0,CC1(C)CC(NC(=O)NC2CCCOc3ccccc32)CC(C)(C)N1,7 +pos,test,756,POS-C004965,CC1(C)CC(NC(=O)Nc2ccc(C(N)=O)nc2)CCO1,[M+H]+,75905,75907,293.16082,45,20.0,CC1(C)CC(NC(=O)Nc2cnc(C(N)=O)cc2)CCO1,4 +pos,test,757,POS-C004968,CC1(C)CC(NC(=O)Nc2nnc(C(C)(C)C)s2)CCO1,[M+H]+,79340,79342,313.16927,76,20.0,CC1(C)CC(NC(=O)Nc2nnc(C(C)(C)C)s2)CCO1,7 +pos,test,758,POS-C004975,CC1(C)CC(NCc2csc(-c3ccccn3)n2)CC(C)(C)N1,[M+H]+,235483,235485,331.19509,14,20.0,CC1(C)CC(NCc2csc(-c3ccccn3)n2)CC(C)(C)N1,4 +pos,test,759,POS-C004979,CC1(C)CC(OC(=O)c2ccccc2)CC(C)(C)N1,[M+H]+,151886,151888,262.18016,33,60.0,CC1(C)CC(OC(=O)c2ccccc2)CC(C)(C)N1,7 +pos,test,760,POS-C004987,CC1(C)CC1C(=O)N1CCCN(C(=O)c2ccc(F)cc2)CC1,[M+H]+,227049,227051,319.18163,107,20.0,CC1(C)CC1C(=O)N1CCCN(C(=O)c2ccc(F)cc2)CC1,7 +pos,test,761,POS-C004989,CC1(C)CC1C(=O)NCc1csc(-c2ccccc2)n1,[M+H]+,135325,135327,287.12126,21,20.0,CC1(C)CC1C(=O)NCc1csc(-c2ccccc2)n1,7 +pos,test,762,POS-C004991,CC1(C)CC1C(=O)Nc1ncn(Cc2ccccc2)n1,[M+H]+,99945,99947,271.15534,21,20.0,CC1(C)CC1C(=O)Nc1nn(Cc2ccccc2)cn1,7 +pos,test,763,POS-C004996,CC1(C)CC=C(c2nc(C3CC(C)(C)OC(C)(C)C3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1,[M+H]+,395622,395624,462.28635,3,20.0,CC1(C)CC=C(c2c(NC(=O)c3ncc(C#N)[nH]3)ccc(C3CC(C)(C)OC(C)(C)C3)n2)CC1,7 +pos,test,764,POS-C005010,CC1(C)CCC(N)(C(=O)O)c2ccccc21,[M+H]+,452241,452243,220.13321,35,60.0,CC1(C)CCC(N)(C(=O)O)c2ccccc21,7 +pos,test,765,POS-C005011,CC1(C)CCC(NC(=O)C2CC23CCOc2ccccc23)(C(N)=O)CC1,[M+H]+,324019,324021,357.21727,56,60.0,CC1(C)CCC(NC(=O)C2CC23CCOc2ccccc23)(C(N)=O)CC1,4 +pos,test,766,POS-C005021,CC1(C)CCC2(C(=O)OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C(=O)O)C5CCC43C)C2C1O,[M+H]+,499790,499792,827.44236,22,20.0,CC1(C)CCC2(C(=O)OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C(=O)O)C5CCC43C)C2C1O,4 +pos,test,767,POS-C005027,CC1(C)CCCN(C(=O)NCCC2(O)CCOCC2)CC1,[M+H]+,155311,155313,299.23292,49,60.0,CC1(C)CCCN(C(=O)NCCC2(O)CCOCC2)CC1,7 +pos,test,768,POS-C005049,CC1(C)CC[C@]2(C(=O)OC3OC(CO)C(O)C(O)C3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](OC6OC(C(=O)O)C(O)C(O)C6O)C(CO)(CO)C5CC[C@]43C)[C@@H]2C1,[M+H]+,499788,499790,827.44236,6,15.0,CC1(C)CC[C@]2(C(=O)OC3OC(CO)C(O)C(O)C3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](OC6OC(C(=O)O)C(O)C(O)C6O)C(CO)(CO)C5CC[C@]43C)[C@@H]2C1,4 +pos,test,769,POS-C005055,CC1(C)CC[C@]2(C(=O)n3ccnc3)CC[C@]3(C)[C@H](C(=O)C=C4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,[M+H]+,555095,555097,542.33772,112,60.0,CC1(C)CC[C@]2(C(=O)n3ccnc3)CC[C@]3(C)[C@H](C(=O)C=C4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,7 +pos,test,770,POS-C005057,CC1(C)CC[C@]2(C(=O)n3cnc(-c4cccnc4)c3)CC[C@]3(C)[C@H](C(=O)C=C4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,[M+H]+,418871,418873,619.36427,61,20.0,CC1(C)CC[C@]2(C(=O)n3cnc(-c4cnccc4)c3)CC[C@]3(C)[C@H](C(=O)C=C4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,5 +pos,test,771,POS-C005062,CC1(C)CC[S+]([O-])c2ccc(C#Cc3ncc(C(=O)O)cn3)cc21,[M+H]+,204271,204273,341.09544,118,20.0,CC1(C)CC[S+]([O-])c2ccc(C#Cc3ncc(C(=O)O)cn3)cc21,7 +pos,test,772,POS-C005067,CC1(C)CCc2cc(CC(=O)NCCn3cccc3)ccc2O1,[M+H]+,263929,263931,313.19105,150,20.0,CC1(C)CCc2c(ccc(CC(=O)NCCn3cccc3)c2)O1,12 +pos,test,773,POS-C005068,CC1(C)CCc2cc(CC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)ccc2O1,[M+H]+,367222,367224,407.19653,150,20.0,CC1(C)CCc2c(ccc(CC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)c2)O1,7 +pos,test,774,POS-C005082,CC1(C)CN(C(=O)c2ccc(-c3cccc4nc(NC(=O)C5CC5)nn34)cc2)C1,[M+H]+,336533,336535,390.19245,28,45.0,CC1(C)CN(C(=O)c2ccc(-c3cccc4nc(NC(=O)C5CC5)nn34)cc2)C1,7 +pos,test,775,POS-C005083,CC1(C)CN(C(=O)c2ccc(OCC(=O)O)cc2)CCCO1,[M+H]+,147568,147570,308.14925,85,20.0,CC1(C)CN(C(=O)c2ccc(OCC(=O)O)cc2)CCCO1,7 +pos,test,776,POS-C005091,CC1(C)CN2C(CSC(=NC3CCCCC3)NC3CCCCC3)=CSC2=N1,[M+H]+,544140,544142,407.22976,150,30.0,CC1(C)CN2C(CSC(=NC3CCCCC3)NC3CCCCC3)=CSC2=N1,4 +pos,test,777,POS-C005093,CC1(C)CNC(=O)CN1C(=O)c1cc(N2CCCC2=O)ccc1Cl,[M+H]+,178567,178569,350.1266,17,30.0,CC1(C)CNC(=O)CN1C(=O)c1c(Cl)ccc(N2CCCC2=O)c1,4 +pos,test,778,POS-C005094,CC1(C)CNc2cc(NC(=O)c3cccnc3NCc3ccncc3)ccc21,[M+H]+,336492,336494,374.19754,150,20.0,CC1(C)CNc2c1ccc(NC(=O)c1c(NCc3ccncc3)nccc1)c2,9 +pos,test,779,POS-C005106,CC1(C)C[C@@H]1C(=O)N1CCOC(c2nn[nH]n2)C1,[M+H]+,18088,18090,252.1455,40,20.0,CC1(C)C[C@@H]1C(=O)N1CCOC(c2n[nH]nn2)C1,4 +pos,test,780,POS-C005114,CC1(C)Cc2c(CN3CCC4(CC3)CCN(C(=O)c3ccc(N)cn3)CC4)cccc2O1,[M+H]+,388743,388745,435.27545,5,20.0,CC1(C)Cc2c(CN3CCC4(CC3)CCN(C(=O)c3ncc(N)cc3)CC4)cccc2O1,4 +pos,test,781,POS-C005116,CC1(C)Cc2c(sc(NC(=O)N3CCCCC3)c2C#N)CO1,[M+H]+,520140,520142,320.14272,10,20.0,CC1(C)Cc2c(sc(NC(=O)N3CCCCC3)c2C#N)CO1,4 +pos,test,782,POS-C005122,CC1(C)Cc2cccc(OCc3ccc(C(=O)NCc4ccccn4)cc3)c2O1,[M+H]+,365372,365374,389.18597,12,30.0,CC1(C)Cc2cccc(OCc3ccc(C(=O)NCc4ccccn4)cc3)c2O1,7 +pos,test,783,POS-C005124,CC1(C)Cc2nc(Cn3cc(C4(O)CCOCC4)nn3)sc2C(C)(C)C1,[M+H]+,481050,481052,377.20057,52,60.0,CC1(C)Cc2c(sc(Cn3cc(C4(O)CCOCC4)nn3)n2)C(C)(C)C1,7 +pos,test,784,POS-C005141,CC1(C)OCCC1CNC(=O)c1ccccc1CCC(=O)O,[M+H]+,191918,191920,306.16998,26,20.0,CC1(C)OCCC1CNC(=O)c1ccccc1CCC(=O)O,4 +pos,test,785,POS-C005142,CC1(C)OCCC1NC(=O)NCc1ccc(C(F)F)cc1,[M+H]+,459444,459446,299.15656,66,20.0,CC1(C)OCCC1NC(=O)NCc1ccc(C(F)F)cc1,4 +pos,test,786,POS-C005153,CC1(C)O[C@H]2[C@H](CN(Cc3ccccc3)[C@@H]2CO[Si](C)(C)C(C)(C)C)O1,[M+H]+,327415,327417,378.2459,20,20.0,CC1(C)O[C@H]2[C@H](CN(Cc3ccccc3)[C@@H]2CO[Si](C)(C)C(C)(C)C)O1,7 +pos,test,787,POS-C005156,CC1(C)Oc2cc3oc(=O)ccc3cc2CC1O,[M+H]+,62472,62474,247.09649,6,20.0,CC1(C)Oc2cc3oc(=O)ccc3cc2CC1O,4 +pos,test,788,POS-C005166,CC1(C)SC2c3ccccc3C(=O)N2C1C(=O)Nc1ncn[nH]1,[M+H]+,91270,91272,330.10192,111,60.0,CC1(C)SC2c3ccccc3C(=O)N2C1C(=O)Nc1ncn[nH]1,12 +pos,test,789,POS-C005170,CC1(C)S[C@@H]2[C@H](N=CN3CCCCCC3)C(=O)N2[C@H]1C(=O)O,[M+H]+,112471,112473,326.15329,30,45.0,CC1(C)S[C@@H]2[C@H](N=CN3CCCCCC3)C(=O)N2[C@H]1C(=O)O,12 +pos,test,790,POS-C005171,CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)Oc3ccc4c(c3)CCC4)c3ccccc3)C(=O)N2[C@H]1C(=O)O,[M+H]+,385303,385305,495.15843,80,60.0,CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)Oc3cc4c(cc3)CCC4)c3ccccc3)C(=O)N2[C@H]1C(=O)O,7 +pos,test,791,POS-C005200,CC1(CCOC(=O)NCCCC[C@H](N)C(=O)O)N=N1,[M+H]+,19139,19141,273.15573,46,20.0,CC1(CCOC(=O)NCCCC[C@H](N)C(=O)O)N=N1,4 +pos,test,792,POS-C005201,CC1(CNC(=O)C2CCCOC2)CCN(C(=O)C2CCCOC2)C1,[M+H]+,237701,237703,339.22783,6,20.0,CC1(CNC(=O)C2CCCOC2)CCN(C(=O)C2CCCOC2)C1,7 +pos,test,793,POS-C005205,CC1(CNC(=O)OC(C)(C)C)CCNCC1,[M+H]+,450825,450827,229.19105,13,20.0,CC1(CNC(=O)OC(C)(C)C)CCNCC1,7 +pos,test,794,POS-C005206,CC1(CNC(=O)[C@]23CCC[C@H]2NCC3)CC(F)(F)C1,[M+H]+,77724,77726,273.1773,37,45.0,CC1(CNC(=O)[C@]23CCC[C@H]2NCC3)CC(F)(F)C1,7 +pos,test,795,POS-C005223,CC1(N2CCOCC2)CCN(S(=O)(=O)c2cccc(S(C)(=O)=O)c2)CC1,[M+H]+,195741,195743,403.13559,62,20.0,CC1(N2CCOCC2)CCN(S(=O)(=O)c2cccc(S(C)(=O)=O)c2)CC1,7 +pos,test,796,POS-C005224,CC1(NC(=O)COc2ccc3c(-c4ccccc4)cc(=O)oc3c2)CCS(=O)(=O)C1,[M+H]+,489683,489685,428.11623,82,20.0,CC1(NC(=O)COc2cc3c(cc2)c(-c2ccccc2)cc(=O)o3)CCS(=O)(=O)C1,7 +pos,test,797,POS-C005233,CC1(NC(=O)c2cnc(-c3ccccc3)s2)CCOCC1,[M+H]+,134566,134568,303.11617,29,20.0,CC1(NC(=O)c2cnc(-c3ccccc3)s2)CCOCC1,7 +pos,test,798,POS-C005234,CC1(NC(=O)c2csc(-c3ccc(Br)s3)n2)CCOCC1,[M+H]+,62653,62655,386.98311,11,20.0,CC1(NC(=O)c2csc(-c3ccc(Br)s3)n2)CCOCC1,3 +pos,test,799,POS-C005247,CC1(O)CN(C(=O)c2cc3ccc(C(F)(F)F)cc3[nH]c2=O)C1,[M+H]+,85681,85683,327.0951,124,30.0,CC1(O)CN(C(=O)c2cc3c(cc(C(F)(F)F)cc3)[nH]c2=O)C1,4 +pos,test,800,POS-C005269,CC12CC(CN3CCOC4(CCS(=O)(=Nc5ccccc5)CC4)C3)(CO1)C2,[M+H]+,543910,543912,391.20499,26,20.0,CC12CC(CN3CCOC4(CCS(=O)(=Nc5ccccc5)CC4)C3)(CO1)C2,7 +pos,test,801,POS-C005276,CC12CCC(C(=O)N(c3ccccc3)c3ccccc3)(OC1=O)C2(C)C,[M+H]+,490200,490202,350.17507,73,20.0,CC12CCC(C(=O)N(c3ccccc3)c3ccccc3)(OC1=O)C2(C)C,4 +pos,test,802,POS-C005282,CC12CCC(C(=O)Nc3cccc4cccnc34)(CC1=O)C2(C)C,[M+H]+,287048,287050,323.1754,72,20.0,CC12CCC(C(=O)Nc3cccc4cccnc34)(CC1=O)C2(C)C,7 +pos,test,803,POS-C005296,CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)cc2)NC(=O)N1,[M+H]+,532793,532795,366.13608,29,20.0,CC1=C(C(=O)Nc2cc3c(cc2)[nH]nc3)C(c2ccc(F)cc2)NC(=O)N1,4 +pos,test,804,POS-C005301,CC1=C(C(=O)Nc2ccccc2)C(c2cn(C)nc2C)NC(=O)N1,[M+H]+,177464,177466,326.16115,106,20.0,CC1=C(C(=O)Nc2ccccc2)C(c2cn(C)nc2C)NC(=O)N1,7 +pos,test,805,POS-C005311,CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc(O)cc3)[C@H]2SC1,[M+H]+,131506,131508,364.09617,36,15.0,CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc(O)cc3)[C@H]2SC1,4 +pos,test,806,POS-C005320,CC1=C(C(=O)OC2CCCC2)C(c2cccc(I)c2)NC(=O)N1,[M+H]+,523925,523927,427.05132,23,20.0,CC1=C(C(=O)OC2CCCC2)C(c2cccc(I)c2)NC(=O)N1,7 +pos,test,807,POS-C005322,CC1=C(C(=O)OC2CCCCC2)C(c2ccc([N+](=O)[O-])cc2)C2=C(CC(C)(C)CC2=O)N1,[M+H]+,379864,379866,439.22275,74,60.0,CC1=C(C(=O)OC2CCCCC2)C(c2ccc([N+](=O)[O-])cc2)C2=C(CC(C)(C)CC2=O)N1,7 +pos,test,808,POS-C005325,CC1=C(C(=O)OCC2CCCCC2)C(c2ccccc2F)NC(=O)N1,[M+H]+,480180,480182,347.17655,19,30.0,CC1=C(C(=O)OCC2CCCCC2)C(c2ccccc2F)NC(=O)N1,7 +pos,test,809,POS-C005331,CC1=C(C(=O)OCc2ccccc2)C(c2ccccn2)n2nnnc2N1,[M+H]+,205089,205091,349.14075,75,60.0,CC1=C(C(=O)OCc2ccccc2)C(c2ccccn2)n2nnnc2N1,4 +pos,test,810,POS-C005337,CC1=C(C)C(=O)OC(C(C)C2CCC3C4CC=C5CC(OC6OC(COC7OC(CO)C(O)C(O)C7O)C(O)C(O)C6O)CC(O)C5(C)C4CCC23C)C1,[M+H]+,419765,419767,767.42123,81,20.0,CC1=C(C)C(=O)OC(C(C)C2CCC3C4CC=C5CC(OC6OC(COC7OC(CO)C(O)C(O)C7O)C(O)C(O)C6O)CC(O)C5(C)C4CCC23C)C1,4 +pos,test,811,POS-C005344,CC1=C(CCCCCCCCCCCCCCCO)C(C)(C)CCC1=O,[M+H]+,373233,373235,365.34141,26,20.0,CC1=C(CCCCCCCCCCCCCCCO)C(C)(C)CCC1=O,7 +pos,test,812,POS-C005357,CC1=C(c2cccc(O)c2)[C@H](c2ccc(OCCN3CC(CF)C3)cc2)Oc2ccc(O)cc21,[M+H]+,398413,398415,462.20751,104,60.0,CC1=C(c2cc(O)ccc2)[C@H](c2ccc(OCCN3CC(CF)C3)cc2)Oc2c1cc(O)cc2,7 +pos,test,813,POS-C005363,CC1=C/C(=N/NC(=O)C(C)Nc2c(C)cccc2C)CC(C)(C)C1,[M+H]+,299988,299990,328.23834,114,60.0,CC1=C/C(=N/NC(=O)C(C)Nc2c(C)cccc2C)CC(C)(C)C1,9 +pos,test,814,POS-C005367,CC1=C2C(=O)[C@H]3[C@@H](CC=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]43C)[C@@H]2CC[C@]12O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C,[M+H]+,413452,413454,588.35309,65,20.0,CC1=C2C(=O)[C@H]3[C@@H](CC=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]43C)[C@@H]2CC[C@]12O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C,4 +pos,test,815,POS-C005369,CC1=C2CC3C(CCC3(C)O)C(C)(O)CC2OC1=O,[M+H]+,111795,111797,267.15909,54,30.0,CC1=C2CC3C(CCC3(C)O)C(C)(O)CC2OC1=O,7 +pos,test,816,POS-C005372,CC1=C2C[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]2CC[C@]12O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C,[M+H]+,552791,552793,412.32101,150,20.0,CC1=C2C[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]2CC[C@]12O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C,6 +pos,test,817,POS-C005374,CC1=C2[C@H]3OC(=O)[C@@H](C)[C@@H]3CC[C@@]2(C)C=CC1=O,[M+H]+,458912,458914,247.13287,66,20.0,CC1=C2[C@H]3OC(=O)[C@@H](C)[C@@H]3CC[C@@]2(C)C=CC1=O,4 +pos,test,818,POS-C005394,CC1=CC(=O)CC2[C@@]1(C)CC[C@@H](C)[C@]2(C)CCC(C)CC(=O)O,[M+H]+,301981,301983,321.24242,91,60.0,CC1=CC(=O)CC2[C@@]1(C)CC[C@@H](C)[C@]2(C)CCC(C)CC(=O)O,4 +pos,test,819,POS-C005396,CC1=CC(=O)[C@@H](O)[C@@]2(C)[C@H]1CC(=O)[C@@]1(C)[C@H]3C(=O)O[C@H]([C@@H]3C)[C@H](O)[C@@H]12,[M+H]+,266368,266370,349.16456,9,30.0,CC1=CC(=O)[C@@H](O)[C@@]2(C)[C@H]1CC(=O)[C@@]1(C)[C@H]3C(=O)O[C@H]([C@@H]3C)[C@H](O)[C@@H]12,4 +pos,test,820,POS-C005413,CC1=CCC(C(=O)O)C(C(=O)Nc2ccc(-c3cn4cccc(C)c4n3)cc2)C1,[M+H]+,492053,492055,390.18122,7,60.0,CC1=CCC(C(=O)O)C(C(=O)Nc2ccc(-c3cn4cccc(C)c4n3)cc2)C1,4 +pos,test,821,POS-C005420,CC1=C[C@@H]2[C@H]3[C@@H]4O[C@@](C)(CC[C@H]4O)[C@H]3CC(=O)[C@]23C(=O)N[C@@H](CC(C)C)[C@@H]3[C@@H]1C,[M+H]+,549918,549920,402.26389,10,30.0,CC1=C[C@@H]2[C@H]3[C@@H]4O[C@@](C)(CC[C@H]4O)[C@H]3CC(=O)[C@]23C(=O)N[C@@H](CC(C)C)[C@@H]3[C@@H]1C,4 +pos,test,822,POS-C005421,CC1=C[C@H]2Cc3[nH]c(=O)ccc3[C@]3(C1)NCCC[C@H]23,[M+H]+,142170,142172,257.16484,49,45.0,CC1=C[C@H]2Cc3[nH]c(=O)ccc3[C@]3(C1)NCCC[C@H]23,7 +pos,test,823,POS-C005422,CC1=C[C@H]2c3c(O)cc(-c4cc5ccc(O)cc5o4)cc3O[C@@]3(c4ccc(O)cc4O)Oc4cc(O)ccc4[C@H](C1)[C@@H]23,[M+H]+,413626,413628,563.17004,18,20.0,CC1=C[C@H]2c3c(O)cc(-c4cc5ccc(O)cc5o4)cc3O[C@@]3(c4ccc(O)cc4O)Oc4cc(O)ccc4[C@H](C1)[C@@H]23,7 +pos,test,824,POS-C005423,CC1=C\[C@@H](O)CC(=O)Cc2nc(co2)C(=O)N2CCC=C2C(=O)O[C@H](C(C)C)[C@H](C)/C=C/C(=O)NC\C=C\1,[M+H]+,400118,400120,526.25478,54,20.0,CC1=C\[C@@H](O)CC(=O)Cc2nc(co2)C(=O)N2CCC=C2C(=O)O[C@H](C(C)C)[C@H](C)/C=C/C(=O)NC\C=C\1,12 +pos,test,825,POS-C005435,CC1=NN(C(=O)c2ccccc2Cl)C(O)(c2ccc(Cl)cc2)C1,[M+H]+,158577,158579,349.05051,9,20.0,CC1=NN(C(=O)c2ccccc2Cl)C(O)(c2ccc(Cl)cc2)C1,4 +pos,test,826,POS-C005449,CC1=NNC(=O)N(/N=C/c2cccnc2)C1,[M+H]+,1605,1607,218.10364,15,30.0,CC1=NNC(=O)N(/N=C/c2cnccc2)C1,7 +pos,test,827,POS-C005451,CC1=NS(=O)(=O)NC(C)=C1CC(=O)Nc1cccc(O)c1,[M+H]+,43687,43689,310.0856,42,60.0,CC1=NS(=O)(=O)NC(C)=C1CC(=O)Nc1cc(O)ccc1,4 +pos,test,828,POS-C005457,CC1=Nn2c(nc3cc(-c4ccc(C)cc4)sc3c2=O)SC1,[M+H]+,119479,119481,328.05728,10,45.0,CC1=Nn2c(nc3cc(-c4ccc(C)cc4)sc3c2=O)SC1,4 +pos,test,829,POS-C005463,CC1C(=O)NCCN1c1ccc(Br)cn1,[M+H]+,2271,2273,270.02365,130,20.0,CC1C(=O)NCCN1c1ncc(Br)cc1,4 +pos,test,830,POS-C005466,CC1C(C(=O)O)CCN1S(=O)(=O)c1ccc2c(c1)CC(C)(C)O2,[M+H]+,520435,520437,340.12132,127,20.0,CC1C(C(=O)O)CCN1S(=O)(=O)c1cc2c(cc1)OC(C)(C)C2,4 +pos,test,831,POS-C005467,CC1C(Cc2ccccc2)CCN1C(=O)c1cc(F)c2[nH]c(=O)ccc2c1,[M+H]+,332629,332631,365.16598,103,20.0,CC1C(Cc2ccccc2)CCN1C(=O)c1cc(F)c2[nH]c(=O)ccc2c1,4 +pos,test,832,POS-C005472,CC1C/C(=C\CC(CC(N)=O)CC(=O)O)C(=O)C(C)C1,[M+H]+,113286,113288,282.16998,39,20.0,CC1C/C(=C\CC(CC(N)=O)CC(=O)O)C(=O)C(C)C1,4 +pos,test,833,POS-C005476,CC1CC(=O)C2=C(CCC3(O)C2C(=O)c2cccc(O)c2C3O)C1,[M+H]+,254610,254612,329.13835,130,60.0,CC1CC(=O)C2=C(CCC3(O)C2C(=O)c2c(c(O)ccc2)C3O)C1,7 +pos,test,834,POS-C005477,CC1CC(=O)C2=C(O1)OC1(C)CCC3C(C)(C)C4OC4C(=O)C3(C)C1C2,[M+H]+,324951,324953,361.20095,75,60.0,CC1CC(=O)C2=C(O1)OC1(C)CCC3C(C)(C)C4OC4C(=O)C3(C)C1C2,7 +pos,test,835,POS-C005478,CC1CC(=O)C2=C(O1)OC1(C)CCC3C(C)(C)C=CC(=O)C3(C)C1C2,[M+H]+,324867,324869,345.20603,86,60.0,CC1CC(=O)C2=C(O1)OC1(C)CCC3C(C)(C)C=CC(=O)C3(C)C1C2,7 +pos,test,836,POS-C005486,CC1CC(=O)c2cnc(N3CCN(c4ccc(F)cc4)CC3)nc2C1,[M+H]+,255424,255426,341.17722,26,20.0,CC1CC(=O)c2cnc(N3CCN(c4ccc(F)cc4)CC3)nc2C1,4 +pos,test,837,POS-C005505,CC1CC(C)CN(C(=O)c2nn(C)cc2I)C1,[M+H]+,450650,450652,348.05674,18,45.0,CC1CC(C)CN(C(=O)c2nn(C)cc2I)C1,7 +pos,test,838,POS-C005511,CC1CC(C)CN(S(=O)(=O)N2CCC(N3CCCCC3)CC2)C1,[M+H]+,197892,197894,344.23662,40,20.0,CC1CC(C)CN(S(=O)(=O)N2CCC(N3CCCCC3)CC2)C1,4 +pos,test,839,POS-C005515,CC1CC(C)CN(c2nc(Nc3ccccc3)c3cnn(C)c3n2)C1,[M+H]+,265957,265959,337.21352,150,20.0,CC1CC(C)CN(c2nc(Nc3ccccc3)c3cnn(C)c3n2)C1,5 +pos,test,840,POS-C005530,CC1CC(NC(=O)c2ccnc(CN)c2)CCN1C,[M+H]+,77960,77962,263.18664,128,20.0,CC1CC(NC(=O)c2cc(CN)ncc2)CCN1C,4 +pos,test,841,POS-C005534,CC1CC(Nc2nc(-c3ccccc3)ns2)CN1C1CC1,[M+H]+,144211,144213,301.14814,45,60.0,CC1CC(Nc2nc(-c3ccccc3)ns2)CN1C1CC1,7 +pos,test,842,POS-C005535,CC1CC(Nc2ncc3c(n2)SCC(=O)N3)CCC1O,[M+H]+,49334,49336,295.12232,5,30.0,CC1CC(Nc2ncc3NC(=O)CSc3n2)CCC1O,7 +pos,test,843,POS-C005559,CC1CCC(N)(C(=O)O)CC1,[M+H]+,501999,502001,158.11755,150,20.0,CC1CCC(N)(C(=O)O)CC1,4 +pos,test,844,POS-C005560,CC1CCC(N2C(=O)c3ccccc3C2(O)c2ccccc2)CC1,[M+H]+,316480,316482,322.18016,35,20.0,CC1CCC(N2C(=O)c3ccccc3C2(O)c2ccccc2)CC1,7 +pos,test,845,POS-C005561,CC1CCC(N2CC(C(=O)Nc3cn[nH]c3-c3ccccc3)CC2=O)CC1,[M+H]+,543216,543218,367.21285,23,20.0,CC1CCC(N2CC(C(=O)Nc3c(-c4ccccc4)[nH]nc3)CC2=O)CC1,7 +pos,test,846,POS-C005564,CC1CCC(NC(=O)C2CC(=O)N(c3ccc(Cl)cc3)C2)CC1,[M+H]+,226794,226796,335.15208,7,20.0,CC1CCC(NC(=O)C2CC(=O)N(c3ccc(Cl)cc3)C2)CC1,4 +pos,test,847,POS-C005566,CC1CCC(NC(=O)C2CCN(S(=O)(=O)c3cc(C(=O)N(C)C)cs3)CC2)CC1,[M+H]+,301698,301700,442.18287,28,30.0,CC1CCC(NC(=O)C2CCN(S(=O)(=O)c3cc(C(=O)N(C)C)cs3)CC2)CC1,4 +pos,test,848,POS-C005572,CC1CCC(c2ccccc2)N(C(=O)c2cccc(-n3cncn3)n2)C1,[M+H]+,285224,285226,348.18189,7,20.0,CC1CCC(c2ccccc2)N(C(=O)c2nc(-n3cncn3)ccc2)C1,4 +pos,test,849,POS-C005573,CC1CCC(n2cnc(C[C@H](CCCN)C(=O)O)c2)CC1,[M+H]+,154567,154569,294.2176,10,20.0,CC1CCC(n2cnc(C[C@H](CCCN)C(=O)O)c2)CC1,4 +pos,test,850,POS-C005580,CC1CCC2(NC1)OC1CC3C4CC=C5CC(O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CCC5(C)C4CCC3(C)C1C2C,[M+H]+,422723,422725,868.5053,16,20.0,CC1CCC2(NC1)OC1CC3C4CC=C5CC(O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CCC5(C)C4CCC3(C)C1C2C,5 +pos,test,851,POS-C005599,CC1CCCC(C)N1C(=O)c1sc2ccccc2c1Cl,[M+H]+,133692,133694,308.08704,17,20.0,CC1CCCC(C)N1C(=O)c1sc2ccccc2c1Cl,7 +pos,test,852,POS-C005618,CC1CCCCC1NC(=O)C1COCC(=O)N1Cc1cccs1,[M+H]+,192830,192832,337.15804,11,20.0,CC1CCCCC1NC(=O)C1COCC(=O)N1Cc1cccs1,4 +pos,test,853,POS-C005623,CC1CCCCN1C(=O)CN1CCn2c(Cc3ccccc3)nnc2C1,[M+H]+,298091,298093,354.22884,86,20.0,CC1CCCCN1C(=O)CN1CCn2c(Cc3ccccc3)nnc2C1,7 +pos,test,854,POS-C005633,CC1CCCCN1CCNC(=O)Cc1cccn1-c1ccc(F)cc1,[M+H]+,296224,296226,344.21327,66,20.0,CC1CCCCN1CCNC(=O)Cc1cccn1-c1ccc(F)cc1,7 +pos,test,855,POS-C005634,CC1CCCCN1CCNS(=O)(=O)c1ccccc1-c1nc(-c2ccc(F)cc2)no1,[M+H]+,339231,339233,445.17042,17,60.0,CC1CCCCN1CCNS(=O)(=O)c1ccccc1-c1nc(-c2ccc(F)cc2)no1,7 +pos,test,856,POS-C005640,CC1CCCCN1c1ccc(NC(=O)c2ccc(C#N)cc2F)cc1,[M+H]+,281859,281861,338.16632,14,20.0,CC1CCCCN1c1ccc(NC(=O)c2ccc(C#N)cc2F)cc1,7 +pos,test,857,POS-C005657,CC1CCCN(C(=O)c2nn(C)cc2I)C1,[M+H]+,17298,17300,334.04109,20,60.0,CC1CCCN(C(=O)c2nn(C)cc2I)C1,15 +pos,test,858,POS-C005661,CC1CCCN(CCCNC(=O)c2nc(CCS(=O)(=O)c3ccc(F)cc3)no2)C1,[M+H]+,297726,297728,439.18098,12,45.0,CC1CCCN(CCCNC(=O)c2nc(CCS(=O)(=O)c3ccc(F)cc3)no2)C1,5 +pos,test,859,POS-C005663,CC1CCCN(Cc2ccc(C(=O)O)s2)C1,[M+H]+,30817,30819,240.10528,14,20.0,CC1CCCN(Cc2ccc(C(=O)O)s2)C1,15 +pos,test,860,POS-C005664,CC1CCCN(Cc2csc(NC(=O)c3cccc(Cn4ccnc4)c3)n2)C1,[M+H]+,487944,487946,396.18526,83,60.0,CC1CCCN(Cc2csc(NC(=O)c3cccc(Cn4ccnc4)c3)n2)C1,4 +pos,test,861,POS-C005672,CC1CCCN(c2nn3c(C(=O)NCCc4c[nH]c5ccccc45)cc(=O)nc3s2)C1,[M+H]+,338519,338521,437.17542,54,60.0,CC1CCCN(c2nn3c(C(=O)NCCc4c[nH]c5ccccc45)cc(=O)nc3s2)C1,4 +pos,test,862,POS-C005676,CC1CCCc2cc(-c3noc(C4CC(=O)N(C5CC5)C4)n3)c(=O)[nH]c21,[M+H]+,260269,260271,355.17647,150,20.0,CC1CCCc2c1[nH]c(=O)c(-c1noc(C3CC(=O)N(C4CC4)C3)n1)c2,7 +pos,test,863,POS-C005677,CC1CCCc2nc(C(=O)O)cn21,[M+H]+,441159,441161,181.09715,111,20.0,CC1CCCc2nc(C(=O)O)cn21,5 +pos,test,864,POS-C005696,CC1CCN(C(=O)CSc2ncnc3c2nnn3Cc2ccc(Cl)cc2)CC1,[M+H]+,255057,255059,417.12588,8,15.0,CC1CCN(C(=O)CSc2ncnc3c2nnn3Cc2ccc(Cl)cc2)CC1,7 +pos,test,865,POS-C005697,CC1CCN(C(=O)CSc2ncnc3c2oc2ccccc23)CC1,[M+H]+,213476,213478,342.12707,40,20.0,CC1CCN(C(=O)CSc2ncnc3c2oc2ccccc23)CC1,4 +pos,test,866,POS-C005706,CC1CCN(C(=O)N2CCN(c3cc(Cl)ccc3Cl)CC2)CC1,[M+H]+,189299,189301,356.12909,18,20.0,CC1CCN(C(=O)N2CCN(c3c(Cl)ccc(Cl)c3)CC2)CC1,4 +pos,test,867,POS-C005717,CC1CCN(C(=O)c2cc(=O)c(OCc3ccc(F)cc3)co2)CC1,[M+H]+,252098,252100,346.14491,12,20.0,CC1CCN(C(=O)c2cc(=O)c(OCc3ccc(F)cc3)co2)CC1,7 +pos,test,868,POS-C005724,CC1CCN(C(=O)c2ccc(C(=O)N3CCC(C)CC3)cc2)CC1,[M+H]+,540545,540547,329.22235,33,45.0,CC1CCN(C(=O)c2ccc(C(=O)N3CCC(C)CC3)cc2)CC1,4 +pos,test,869,POS-C005725,CC1CCN(C(=O)c2ccc(OCC3CCCN(C(=O)c4ccccc4F)C3)cc2)CC1,[M+H]+,387822,387824,439.23915,4,30.0,CC1CCN(C(=O)c2ccc(OCC3CCCN(C(=O)c4ccccc4F)C3)cc2)CC1,7 +pos,test,870,POS-C005726,CC1CCN(C(=O)c2ccc3c(c2)C(=O)c2ccccc2-3)CC1,[M+H]+,482231,482233,306.14885,18,60.0,CC1CCN(C(=O)c2ccc3c(c2)C(=O)c2ccccc2-3)CC1,4 +pos,test,871,POS-C005731,CC1CCN(C(=O)c2ccccc2NC(=O)c2cccnc2)CC1,[M+H]+,256101,256103,324.17065,65,20.0,CC1CCN(C(=O)c2ccccc2NC(=O)c2cccnc2)CC1,4 +pos,test,872,POS-C005755,CC1CCN(S(=O)(=O)N(C)C(C)c2ccccn2)CC1,[M+H]+,455552,455554,298.15837,40,60.0,CC1CCN(S(=O)(=O)N(C)C(C)c2ccccn2)CC1,7 +pos,test,873,POS-C005756,CC1CCN(S(=O)(=O)N(C)CC2(O)CCCC2)CC1,[M+H]+,53899,53901,291.17369,143,20.0,CC1CCN(S(=O)(=O)N(C)CC2(O)CCCC2)CC1,4 +pos,test,874,POS-C005757,CC1CCN(S(=O)(=O)N2CCCN(CCO)CC2)CC1,[M+H]+,452980,452982,306.18459,22,20.0,CC1CCN(S(=O)(=O)N2CCCN(CCO)CC2)CC1,7 +pos,test,875,POS-C005761,CC1CCN(S(=O)(=O)Nc2cccc3cccnc23)CC1,[M+H]+,103083,103085,306.12707,13,20.0,CC1CCN(S(=O)(=O)Nc2cccc3cccnc23)CC1,7 +pos,test,876,POS-C005778,CC1CCN(c2cccc(-n3cccn3)c2C#N)C1,[M+H]+,93959,93961,253.14477,63,30.0,CC1CCN(c2cccc(-n3cccn3)c2C#N)C1,7 +pos,test,877,POS-C005784,CC1CCN(c2nc3cc(Cl)ccc3o2)CCN1,[M+H]+,44895,44897,266.10547,30,45.0,CC1CCN(c2nc3cc(Cl)ccc3o2)CCN1,7 +pos,test,878,POS-C005795,CC1CCOCCN1C(=O)c1ccc(-c2cnn(C)c2)o1,[M+H]+,103156,103158,290.14992,17,60.0,CC1CCOCCN1C(=O)c1ccc(-c2cn(C)nc2)o1,7 +pos,test,879,POS-C005809,CC1CCc2c(sc3ncnc(SCc4ccco4)c23)C1,[M+H]+,127802,127804,317.07768,12,60.0,CC1CCc2c(sc3ncnc(SCc4ccco4)c23)C1,4 +pos,test,880,POS-C005820,CC1CCc2sc(C(=O)NS(=O)(=O)CC3CCCO3)cc2C1,[M+H]+,109704,109706,344.09848,13,15.0,CC1CCc2c(cc(C(=O)NS(=O)(=O)CC3CCCO3)s2)C1,4 +pos,test,881,POS-C005823,CC1CCn2ncc(C(=O)NS(=O)(=O)c3ccc(Cl)cn3)c2C1,[M+H]+,63243,63245,355.06261,15,15.0,CC1CCn2ncc(C(=O)NS(=O)(=O)c3ncc(Cl)cc3)c2C1,4 +pos,test,882,POS-C005825,CC1CN(C(=O)C(C)NS(=O)(=O)c2cccc(Cl)c2)CC(C)O1,[M+H]+,107785,107787,361.09833,17,20.0,CC1CN(C(=O)C(C)NS(=O)(=O)c2cc(Cl)ccc2)CC(C)O1,4 +pos,test,883,POS-C005828,CC1CN(C(=O)C2CC23CCNCC3)CCN1C(=O)Cc1cccc(Cl)c1,[M+H]+,323865,323867,390.19428,7,60.0,CC1CN(C(=O)C2CC23CCNCC3)CCN1C(=O)Cc1cc(Cl)ccc1,7 +pos,test,884,POS-C005836,CC1CN(C(=O)CCOc2ccccc2Br)CCN1CCO,[M+H]+,520874,520876,371.09648,98,60.0,CC1CN(C(=O)CCOc2ccccc2Br)CCN1CCO,7 +pos,test,885,POS-C005841,CC1CN(C(=O)COc2cccc3cccnc23)C1,[M+H]+,93313,93315,257.12845,14,30.0,CC1CN(C(=O)COc2c3ncccc3ccc2)C1,7 +pos,test,886,POS-C005851,CC1CN(C(=O)NCCc2ccco2)CC(c2ccsc2)O1,[M+H]+,142509,142511,321.12674,46,20.0,CC1CN(C(=O)NCCc2ccco2)CC(c2cscc2)O1,4 +pos,test,887,POS-C005860,CC1CN(C(=O)Nc2ccc(Cl)c(Cl)c2)C(=Nc2ccc(F)cc2)S1,[M+H]+,158559,158561,398.02914,3,60.0,CC1CN(C(=O)Nc2cc(Cl)c(Cl)cc2)C(=Nc2ccc(F)cc2)S1,2 +pos,test,888,POS-C005862,CC1CN(C(=O)Nc2cnn(-c3ccccc3Cl)c2C(C)C)C1,[M+H]+,182194,182196,333.14767,6,30.0,CC1CN(C(=O)Nc2c(C(C)C)n(-c3ccccc3Cl)nc2)C1,7 +pos,test,889,POS-C005875,CC1CN(C(=O)c2ccncc2C(F)(F)F)CCN1CC(C)(C)O,[M+H]+,463827,463829,346.17369,25,20.0,CC1CN(C(=O)c2c(C(F)(F)F)cncc2)CCN1CC(C)(C)O,7 +pos,test,890,POS-C005878,CC1CN(C(=O)c2cnc3nc[nH]c3c2)CCC1c1ccccc1,[M+H]+,253558,253560,321.17099,12,20.0,CC1CN(C(=O)c2cnc3nc[nH]c3c2)CCC1c1ccccc1,7 +pos,test,891,POS-C005886,CC1CN(C(C)C(=O)O)C1,[M+H]+,501191,501193,144.1019,44,20.0,CC1CN(C(C)C(=O)O)C1,7 +pos,test,892,POS-C005890,CC1CN(C2CC2)CC1NC(=O)N1Cc2ccc(Br)cc2C1,[M+H]+,185804,185806,364.1019,32,20.0,CC1CN(C2CC2)CC1NC(=O)N1Cc2c(cc(Br)cc2)C1,4 +pos,test,893,POS-C005891,CC1CN(C2CC2)CC1NC(=O)c1ncc2c(F)cccn12,[M+H]+,137460,137462,303.16156,45,60.0,CC1CN(C2CC2)CC1NC(=O)c1ncc2c(F)cccn12,7 +pos,test,894,POS-C005894,CC1CN(CC(=O)Nc2ncc(Cc3ccc(Cl)cc3Cl)s2)CC(C)O1,[M+H]+,219970,219972,414.08043,144,20.0,CC1CN(CC(=O)Nc2ncc(Cc3c(Cl)cc(Cl)cc3)s2)CC(C)O1,4 +pos,test,895,POS-C005898,CC1CN(CC(O)COCc2ccc(Cl)cc2)CC(C)O1,[M+H]+,152298,152300,314.15175,4,60.0,CC1CN(CC(O)COCc2ccc(Cl)cc2)CC(C)O1,6 +pos,test,896,POS-C005900,CC1CN(CC2CCN(Cc3ccccc3)CC2)C(=O)N(c2cccc(C(=N)N)c2)C1,[M+H]+,381516,381518,420.27579,14,45.0,CC1CN(CC2CCN(Cc3ccccc3)CC2)C(=O)N(c2cccc(C(=N)N)c2)C1,3 +pos,test,897,POS-C005906,CC1CN(Cc2ccn(-c3c(F)cccc3F)n2)CC(=O)N1C,[M+H]+,133762,133764,321.15214,50,60.0,CC1CN(Cc2nn(-c3c(F)cccc3F)cc2)CC(=O)N1C,7 +pos,test,898,POS-C005917,CC1CN(c2nc(-c3ccccc3)no2)CC(=O)N1C,[M+H]+,510118,510120,273.1346,27,20.0,CC1CN(c2nc(-c3ccccc3)no2)CC(=O)N1C,4 +pos,test,899,POS-C005927,CC1CN=C2C=C(N3CCN(S(=O)(=O)Cc4cccc(Cl)c4)CC3)N=CN21,[M+H]+,475116,475118,408.12555,80,45.0,CC1CN=C2C=C(N3CCN(S(=O)(=O)Cc4cc(Cl)ccc4)CC3)N=CN21,4 +pos,test,900,POS-C005931,CC1COC(CO)CN1C(=O)c1ccc(-c2cn[nH]c2)cc1,[M+H]+,138427,138429,302.14992,44,30.0,CC1COC(CO)CN1C(=O)c1ccc(-c2c[nH]nc2)cc1,4 +pos,test,901,POS-C005944,CC1CS(=O)(=O)N(c2ccc(C(=O)NC(C)(C)C)cc2)C1=O,[M+H]+,106099,106101,325.12165,10,20.0,CC1CS(=O)(=O)N(c2ccc(C(=O)NC(C)(C)C)cc2)C1=O,7 +pos,test,902,POS-C005945,CC1CS(=O)(=O)N(c2ccc(C(=O)NCCc3c[nH]c4ccccc34)c(Cl)c2)C1=O,[M+H]+,486170,486172,446.09358,14,60.0,CC1CS(=O)(=O)N(c2ccc(C(=O)NCCc3c[nH]c4ccccc34)c(Cl)c2)C1=O,7 +pos,test,903,POS-C005946,CC1CSCC1NS(=O)(=O)c1cn2c(n1)CCCC2,[M+H]+,32084,32086,302.09914,27,30.0,CC1CSCC1NS(=O)(=O)c1cn2CCCCc2n1,7 +pos,test,904,POS-C005961,CC1Cc2ccccc2N1C(=O)CCCN1C(=O)CN(C)C1=O,[M+H]+,183319,183321,316.16557,22,30.0,CC1Cc2ccccc2N1C(=O)CCCN1C(=O)CN(C)C1=O,7 +pos,test,905,POS-C005962,CC1Cc2ccccc2N1C(=O)Cn1nnc2ccccc21,[M+H]+,165055,165057,293.13969,42,60.0,CC1Cc2ccccc2N1C(=O)Cn1nnc2ccccc21,7 +pos,test,906,POS-C005967,CC1Cc2ccccc2N1C1CCN(C(=O)C2CCCN(C(=O)c3ccc4[nH]ncc4c3)C2)CC1,[M+H]+,399616,399618,472.2707,87,20.0,CC1Cc2ccccc2N1C1CCN(C(=O)C2CCCN(C(=O)c3cc4c(cc3)[nH]nc4)C2)CC1,4 +pos,test,907,POS-C005974,CC1N=C(c2cccs2)c2c(sc3c2CCCC3)NC1=O,[M+H]+,127765,127767,317.07768,150,60.0,CC1N=C(c2cccs2)c2c(NC1=O)sc1c2CCCC1,7 +pos,test,908,POS-C005992,CC1OC(OCC2OC(Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)C(O)C(O)C2OC(=O)/C=C/c2ccc(O)cc2)C(O)C(O)C1O,[M+H]+,415832,415834,757.19744,20,60.0,CC1OC(OCC2OC(Oc3c(-c4cc(O)c(O)cc4)oc4cc(O)cc(O)c4c3=O)C(O)C(O)C2OC(=O)/C=C/c2ccc(O)cc2)C(O)C(O)C1O,4 +pos,test,909,POS-C005999,CC1OC2(CC3CCC(C2)N3C(=O)c2ccccc2S(=O)(=O)C(F)F)CN(C)C1=O,[M+H]+,291801,291803,443.14468,13,20.0,CC1OC2(CC3CCC(C2)N3C(=O)c2ccccc2S(=O)(=O)C(F)F)CN(C)C1=O,7 +pos,test,910,POS-C006002,CC1OC2(CC3CCC(C2)N3c2ncc(C(F)(F)F)cc2Br)CN(C)C1=O,[M+H]+,219952,219954,448.0842,46,45.0,CC1OC2(CC3CCC(C2)N3c2ncc(C(F)(F)F)cc2Br)CN(C)C1=O,7 +pos,test,911,POS-C006004,CC1OC2(CCN(C(=O)NCc3ccccc3Cl)CC2)NC1=O,[M+H]+,141383,141385,338.1266,51,20.0,CC1OC2(CCN(C(=O)NCc3ccccc3Cl)CC2)NC1=O,7 +pos,test,912,POS-C006005,CC1OC2(CCN(C(=O)c3ccccc3)CC2)NC1=O,[M+H]+,458834,458836,275.13902,48,20.0,CC1OC2(CCN(C(=O)c3ccccc3)CC2)NC1=O,4 +pos,test,913,POS-C006019,CC1Oc2ccc(S(=O)(=O)N3CCC(C(=O)NC4CCCC4)CC3)cc2NC1=O,[M+H]+,484650,484652,422.17442,22,30.0,CC1Oc2ccc(S(=O)(=O)N3CCC(C(=O)NC4CCCC4)CC3)cc2NC1=O,7 +pos,test,914,POS-C006036,CC=C1C2C=C(C)CC1(N)c1ccc(=O)[nH]c1C2,[M+H]+,99033,99035,243.14919,39,20.0,CC=C1C2C=C(C)CC1(N)c1ccc(=O)[nH]c1C2,7 +pos,test,915,POS-C006039,CC=Cc1cn([C@H]2CN(C(=O)[C@H](C)c3ccccc3)C[C@H]2C)nn1,[M+H]+,264676,264678,325.20229,11,60.0,CC=Cc1cn([C@H]2CN(C(=O)[C@H](C)c3ccccc3)C[C@H]2C)nn1,7 +pos,test,916,POS-C006041,CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC1=O,[M+H]+,414461,414463,624.37556,65,30.0,CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC1=O,7 +pos,test,917,POS-C006047,CCC(=O)N1CCC(NC(=O)Nc2ccc(C(N)=O)nc2)C1,[M+H]+,74201,74203,306.15607,29,20.0,CCC(=O)N1CCC(NC(=O)Nc2cnc(C(N)=O)cc2)C1,4 +pos,test,918,POS-C006072,CCC(=O)N1CCc2cc(C(=O)O)ccc21,[M+H]+,25846,25848,220.09682,22,60.0,CCC(=O)N1CCc2c1ccc(C(=O)O)c2,7 +pos,test,919,POS-C006082,CCC(=O)NC(=S)Nc1ccc(-c2nc3cc(C)ccc3o2)cc1,[M+H]+,207254,207256,340.11142,13,20.0,CCC(=O)NC(=S)Nc1ccc(-c2nc3cc(C)ccc3o2)cc1,4 +pos,test,920,POS-C006087,CCC(=O)NC1Cc2ccccc2C(c2ccccc2)C1,[M+H]+,257563,257565,280.16959,13,20.0,CCC(=O)NC1Cc2ccccc2C(c2ccccc2)C1,7 +pos,test,921,POS-C006089,CCC(=O)NCC[C@@H]1CCc2ccc3c(c21)CCO3,[M+H]+,520392,520394,260.1645,51,30.0,CCC(=O)NCC[C@@H]1CCc2c1c1c(cc2)OCC1,15 +pos,test,922,POS-C006094,CCC(=O)NCc1cn(-c2ccc(Br)cc2Cl)nn1,[M+H]+,449147,449149,342.99558,26,20.0,CCC(=O)NCc1cn(-c2c(Cl)cc(Br)cc2)nn1,4 +pos,test,923,POS-C006107,CCC(=O)Nc1ccc(-c2ccc(NC(=O)CC)c(C)c2)cc1C,[M+H]+,292314,292316,325.19105,14,20.0,CCC(=O)Nc1c(C)cc(-c2cc(C)c(NC(=O)CC)cc2)cc1,4 +pos,test,924,POS-C006145,CCC(=O)c1cc(-c2ccc(Cl)cc2)n(-c2ccc(S(N)(=O)=O)cc2)c1C,[M+H]+,279213,279215,403.08777,8,30.0,CCC(=O)c1c(C)n(-c2ccc(S(N)(=O)=O)cc2)c(-c2ccc(Cl)cc2)c1,4 +pos,test,925,POS-C006148,CCC(=O)c1ccc(OCc2nc(N)nc(N3CCOCC3)n2)cc1,[M+H]+,525828,525830,344.17172,52,45.0,CCC(=O)c1ccc(OCc2nc(N)nc(N3CCOCC3)n2)cc1,7 +pos,test,926,POS-C006154,CCC(C(=O)N1CC(S(=O)(=O)c2nncn2C)C1)c1ccccc1,[M+H]+,144085,144087,349.13289,25,20.0,CCC(C(=O)N1CC(S(=O)(=O)c2nncn2C)C1)c1ccccc1,4 +pos,test,927,POS-C006157,CCC(C(=O)N1CCC(S(C)(=O)=O)CC1)c1ccccc1,[M+H]+,464304,464306,310.14714,12,30.0,CCC(C(=O)N1CCC(S(C)(=O)=O)CC1)c1ccccc1,9 +pos,test,928,POS-C006165,CCC(C(=O)N1CCN(c2ncccn2)CC1)n1c2ccccc2c2cnn(C)c(=O)c21,[M+H]+,355344,355346,432.21425,5,30.0,CCC(C(=O)N1CCN(c2ncccn2)CC1)n1c2ccccc2c2cnn(C)c(=O)c21,4 +pos,test,929,POS-C006168,CCC(C(=O)N1CCn2nncc2C1)C1CCC(C)CC1,[M+H]+,154259,154261,291.21794,16,20.0,CCC(C(=O)N1CCn2nncc2C1)C1CCC(C)CC1,7 +pos,test,930,POS-C006185,CCC(C(=O)NCCc1ncc(-c2cccs2)[nH]1)c1ccccc1,[M+H]+,256717,256719,340.14781,68,20.0,CCC(C(=O)NCCc1ncc(-c2cccs2)[nH]1)c1ccccc1,4 +pos,test,931,POS-C006187,CCC(C(=O)NCCn1ccnc1-c1ncccn1)c1ccccc1,[M+H]+,256990,256992,336.18189,5,15.0,CCC(C(=O)NCCn1ccnc1-c1ncccn1)c1ccccc1,4 +pos,test,932,POS-C006192,CCC(C(=O)NCc1cc(C)nc(N2CCCC2)n1)c1ccccc1,[M+H]+,540238,540240,339.21794,17,45.0,CCC(C(=O)NCc1cc(C)nc(N2CCCC2)n1)c1ccccc1,7 +pos,test,933,POS-C006196,CCC(C(=O)NCc1cccs1)N1C(=O)CCCc2ccccc21,[M+H]+,534793,534795,343.14747,81,20.0,CCC(C(=O)NCc1cccs1)N1C(=O)CCCc2ccccc21,4 +pos,test,934,POS-C006197,CCC(C(=O)NCc1ccnc(-c2cccs2)c1)c1ccccc1,[M+H]+,282773,282775,337.13691,8,20.0,CCC(C(=O)NCc1ccnc(-c2cccs2)c1)c1ccccc1,5 +pos,test,935,POS-C006198,CCC(C(=O)NCc1cn(-c2cccs2)nn1)c1ccccc1,[M+H]+,172979,172981,327.12741,18,30.0,CCC(C(=O)NCc1cn(-c2cccs2)nn1)c1ccccc1,7 +pos,test,936,POS-C006204,CCC(C(=O)Nc1cc(C(F)(F)F)ccc1Cl)n1c(C)cc(C)nc1=O,[M+H]+,166059,166061,388.10341,26,30.0,CCC(C(=O)Nc1c(Cl)ccc(C(F)(F)F)c1)n1c(C)cc(C)nc1=O,4 +pos,test,937,POS-C006206,CCC(C(=O)Nc1ccc(Cc2ccncc2)cc1)c1ccccc1,[M+H]+,333955,333957,331.18049,13,20.0,CCC(C(=O)Nc1ccc(Cc2ccncc2)cc1)c1ccccc1,5 +pos,test,938,POS-C006211,CCC(C(=O)Nc1nc(-c2c(F)cc(F)cc2F)c(C)s1)C(=O)OC,[M+H]+,123159,123161,373.08282,25,20.0,CCC(C(=O)Nc1nc(-c2c(F)cc(F)cc2F)c(C)s1)C(=O)OC,6 +pos,test,939,POS-C006213,CCC(C(=O)Nc1nc2ccccc2[nH]1)n1cnc2ccccc2c1=O,[M+H]+,244075,244077,348.1455,18,60.0,CCC(C(=O)Nc1nc2ccccc2[nH]1)n1cnc2ccccc2c1=O,7 +pos,test,940,POS-C006217,CCC(C(=O)O)N(C)C(=O)CC1CC2CCC1C2,[M+H]+,511611,511613,254.17507,23,15.0,CCC(C(=O)O)N(C)C(=O)CC1CC2CCC1C2,4 +pos,test,941,POS-C006223,CCC(C(=O)O)c1ccc(N2Cc3ccccc3C2=O)cc1,[M+H]+,208170,208172,296.12812,32,30.0,CCC(C(=O)O)c1ccc(N2Cc3ccccc3C2=O)cc1,7 +pos,test,942,POS-C006234,CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(N)c1,[M+H]+,553886,553888,525.29591,20,15.0,CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1cc(OC)c(OC)cc1)c1cc(N)ccc1,7 +pos,test,943,POS-C006235,CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(NC(=O)CCC(=O)O)c1,[M+H]+,414190,414192,625.31196,8,20.0,CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1cc(OC)c(OC)cc1)c1cc(NC(=O)CCC(=O)O)ccc1,4 +pos,test,944,POS-C006253,CCC(C)(N=Cc1ccccc1)c1nnnn1-c1c(C)cccc1C,[M+H]+,290117,290119,334.20262,145,30.0,CCC(C)(N=Cc1ccccc1)c1nnnn1-c1c(C)cccc1C,4 +pos,test,945,POS-C006255,CCC(C)(NC(=O)c1cc(=O)n(C)cc1Br)c1ccccc1,[M+H]+,173743,173745,363.07027,46,20.0,CCC(C)(NC(=O)c1cc(=O)n(C)cc1Br)c1ccccc1,4 +pos,test,946,POS-C006257,CCC(C)(OC)C(=O)N1CCc2nc(N3CCN(C)CC3)ncc2C1,[M+H]+,237493,237495,348.2394,77,20.0,CCC(C)(OC)C(=O)N1CCc2nc(N3CCN(C)CC3)ncc2C1,7 +pos,test,947,POS-C006276,CCC(C)C(=O)Oc1cc(C)ccc1C1(COC(=O)C(C)C)CO1,[M+H]+,536275,536277,335.1853,20,60.0,CCC(C)C(=O)Oc1c(C2(COC(=O)C(C)C)CO2)ccc(C)c1,4 +pos,test,948,POS-C006279,CCC(C)C(C(=O)Nc1cccc(OCCN2CCOCC2)c1)N1Cc2ccccc2C1=O,[M+H]+,496415,496417,452.25438,9,60.0,CCC(C)C(C(=O)Nc1cc(OCCN2CCOCC2)ccc1)N1Cc2ccccc2C1=O,6 +pos,test,949,POS-C006283,CCC(C)C(CO)NC(=O)Cn1ccc2c(cnc3ccnn32)c1=O,[M+H]+,525772,525774,344.17172,17,20.0,CCC(C)C(CO)NC(=O)Cn1ccc2c(cnc3ccnn32)c1=O,12 +pos,test,950,POS-C006285,CCC(C)C(CO)NC(=O)c1nn(C)c(=O)c2ccccc12,[M+H]+,145548,145550,304.16557,34,20.0,CCC(C)C(CO)NC(=O)c1nn(C)c(=O)c2ccccc12,4 +pos,test,951,POS-C006290,CCC(C)C(NC(=O)c1ccc2nc(-n3cccc3)sc2c1)C(=O)O,[M+H]+,529696,529698,358.12199,61,20.0,CCC(C)C(NC(=O)c1cc2c(cc1)nc(-n1cccc1)s2)C(=O)O,4 +pos,test,952,POS-C006294,CCC(C)C(O)C(=O)OC(C(=O)OC(C(=O)OCC(O)C(O)C(O)C(O)CO)C(C)CC)C(C)C,[M+H]+,361361,361363,511.2749,56,20.0,CCC(C)C(O)C(=O)OC(C(=O)OC(C(=O)OCC(O)C(O)C(O)C(O)CO)C(C)CC)C(C)C,7 +pos,test,953,POS-C006303,CCC(C)C1NC(=O)C2CCCN2C(=O)C(C(C)C)NC(=O)c2ccccc2NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(C)NC(=O)C(C(C)O)NC1=O,[M+H]+,555868,555870,764.39775,29,60.0,CCC(C)C1NC(=O)C2CCCN2C(=O)C(C(C)C)NC(=O)c2ccccc2NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(C)NC(=O)C(C(C)O)NC1=O,7 +pos,test,954,POS-C006305,CCC(C)C1NC(=O)C2CCCN2C(=O)C(CC(C)C)OC(=O)CCNC(=O)C(C)N(C)C(=O)C(C(C)C)N(C)C1=O,[M+H]+,407782,407784,594.38612,94,20.0,CCC(C)C1NC(=O)C2CCCN2C(=O)C(CC(C)C)OC(=O)CCNC(=O)C(C)N(C)C(=O)C(C(C)C)N(C)C1=O,7 +pos,test,955,POS-C006311,CCC(C)CC(C)/C=C/CCC(O)C(Cc1ccc(O)cc1)NC,[M+H]+,327404,327406,334.27405,34,20.0,CCC(C)CC(C)/C=C/CCC(O)C(Cc1ccc(O)cc1)NC,7 +pos,test,956,POS-C006316,CCC(C)CNCC(=O)N1CCc2sccc2C1COc1cccc(C)c1,[M+H]+,345028,345030,387.21008,26,60.0,CCC(C)CNCC(=O)N1CCc2c(ccs2)C1COc1cccc(C)c1,7 +pos,test,957,POS-C006318,CCC(C)Cn1c(COc2ccc(OC)cc2)nc2ccccc21,[M+H]+,292388,292390,325.19105,37,20.0,CCC(C)Cn1c(COc2ccc(OC)cc2)nc2ccccc21,7 +pos,test,958,POS-C006319,CCC(C)N(C)C(=O)c1cc2ccccc2c(-c2cc([N+](=O)[O-])ccc2F)n1,[M+H]+,308215,308217,382.15615,28,60.0,CCC(C)N(C)C(=O)c1cc2ccccc2c(-c2c(F)ccc([N+](=O)[O-])c2)n1,7 +pos,test,959,POS-C006321,CCC(C)N(CC(=O)O)C(=O)Cc1ccccc1F,[M+H]+,71377,71379,268.13435,15,60.0,CCC(C)N(CC(=O)O)C(=O)Cc1ccccc1F,4 +pos,test,960,POS-C006324,CCC(C)N1CCN(Cc2cc(OC)c(OC)c(OC)c2)CC1,[M+H]+,237674,237676,323.23292,14,20.0,CCC(C)N1CCN(Cc2cc(OC)c(OC)c(OC)c2)CC1,15 +pos,test,961,POS-C006334,CCC(C)NC(=O)Cn1cccc(-c2nc(-c3ccc(OC)c(OC)c3)no2)c1=O,[M+H]+,318722,318724,413.18195,35,60.0,CCC(C)NC(=O)Cn1cccc(-c2nc(-c3ccc(OC)c(OC)c3)no2)c1=O,7 +pos,test,962,POS-C006354,CCC(C)OC(=O)N1CCCCC1CCO,[M+H]+,450812,450814,230.17507,32,15.0,CCC(C)OC(=O)N1CCCCC1CCO,4 +pos,test,963,POS-C006359,CCC(C)Sc1nc2c(c(=O)n1-c1ccc(F)cc1)SCC2,[M+H]+,130578,130580,337.08391,11,20.0,CCC(C)Sc1nc2c(c(=O)n1-c1ccc(F)cc1)SCC2,4 +pos,test,964,POS-C006385,CCC(C)n1cc(C)c2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(Br)cc21,[M+H]+,490597,490599,444.12811,12,20.0,CCC(C)n1cc(C)c2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(Br)cc21,4 +pos,test,965,POS-C006394,CCC(C)n1ncc(C(=O)Nc2ccnc(OCCN(C)C)c2)c1C1CC1,[M+H]+,485035,485037,372.2394,14,60.0,CCC(C)n1ncc(C(=O)Nc2cc(OCCN(C)C)ncc2)c1C1CC1,7 +pos,test,966,POS-C006411,CCC(CC)(CNC(=O)C1(Cc2cn[nH]n2)CCC1)OC,[M+H]+,114882,114884,295.21285,60,20.0,CCC(CC)(CNC(=O)C1(Cc2n[nH]nc2)CCC1)OC,4 +pos,test,967,POS-C006421,CCC(CC)C(=O)N1CCC(NC(=O)N2CCN(CC(=O)Nc3ccccc3Cl)CC2)CC1,[M+H]+,494410,494412,478.25794,5,20.0,CCC(CC)C(=O)N1CCC(NC(=O)N2CCN(CC(=O)Nc3ccccc3Cl)CC2)CC1,7 +pos,test,968,POS-C006424,CCC(CC)C(=O)N1CCCn2nc(-c3ccc(OC)c(OC)c3)cc2C1,[M+H]+,325233,325235,372.22817,21,20.0,CCC(CC)C(=O)N1CCCn2nc(-c3cc(OC)c(OC)cc3)cc2C1,6 +pos,test,969,POS-C006426,CCC(CC)C(=O)N1CCc2c(c(C(=O)N3CCCC(C(=O)Nc4ccccc4C)C3)nn2C)C1,[M+H]+,396177,396179,480.29692,20,20.0,CCC(CC)C(=O)N1CCc2c(C1)c(C(=O)N1CCCC(C(=O)Nc3ccccc3C)C1)nn2C,7 +pos,test,970,POS-C006431,CCC(CC)C(=O)Nc1nc(-c2ccc3c(c2)NC(=O)CO3)cs1,[M+H]+,176236,176238,346.12199,10,20.0,CCC(CC)C(=O)Nc1nc(-c2ccc3c(c2)NC(=O)CO3)cs1,7 +pos,test,971,POS-C006435,CCC(CC)C(=O)Nc1nonc1-c1ccc2c(c1)CCCC2,[M+H]+,227592,227594,314.1863,30,60.0,CCC(CC)C(=O)Nc1nonc1-c1ccc2c(c1)CCCC2,12 +pos,test,972,POS-C006439,CCC(CC)CN(CCC#N)C(=O)c1nn(C(C)(C)C)cc1Br,[M+H]+,196285,196287,383.1441,33,30.0,CCC(CC)CN(CCC#N)C(=O)c1nn(C(C)(C)C)cc1Br,7 +pos,test,973,POS-C006442,CCC(CC)NC(=O)CCC1CCN(c2cc(NC3CC3)ncn2)CC1,[M+H]+,302131,302133,360.27579,48,20.0,CCC(CC)NC(=O)CCC1CCN(c2ncnc(NC3CC3)c2)CC1,4 +pos,test,974,POS-C006443,CCC(CC)NC(=O)NCC1CC(=O)N(Cc2ccc(F)cc2)C1,[M+H]+,234671,234673,336.20818,7,20.0,CCC(CC)NC(=O)NCC1CC(=O)N(Cc2ccc(F)cc2)C1,6 +pos,test,975,POS-C006451,CCC(CC)c1nc(C#N)c(NCc2ccccc2Cl)o1,[M+H]+,133242,133244,304.12112,14,20.0,CCC(CC)c1nc(C#N)c(NCc2ccccc2Cl)o1,15 +pos,test,976,POS-C006455,CCC(CC)n1nc(C(=O)N(C)Cc2ccc(C)o2)cc1C,[M+H]+,194222,194224,304.20195,27,20.0,CCC(CC)n1nc(C(=O)N(C)Cc2ccc(C)o2)cc1C,4 +pos,test,977,POS-C006456,CCC(CC)n1nc(C(=O)N2CC(C)(O)C2)cc1C,[M+H]+,78610,78612,266.1863,84,20.0,CCC(CC)n1nc(C(=O)N2CC(C)(O)C2)cc1C,7 +pos,test,978,POS-C006459,CCC(CC)n1nc(C)cc1C(=O)N1CCCC(n2ccc(C(F)(F)F)n2)C1,[M+H]+,480760,480762,398.21622,9,20.0,CCC(CC)n1nc(C)cc1C(=O)N1CCCC(n2ccc(C(F)(F)F)n2)C1,7 +pos,test,979,POS-C006461,CCC(CC)n1nc(C)cc1C(=O)N[C@@H]1C=C[C@H](CO)C1,[M+H]+,153504,153506,292.20195,8,20.0,CCC(CC)n1nc(C)cc1C(=O)N[C@@H]1C=C[C@H](CO)C1,7 +pos,test,980,POS-C006464,CCC(CC)n1nccc1C(=O)NC(C(=O)OC)c1cccc(O)c1,[M+H]+,531053,531055,346.17613,33,20.0,CCC(CC)n1nccc1C(=O)NC(C(=O)OC)c1cc(O)ccc1,7 +pos,test,981,POS-C006470,CCC(CNS(=O)(=O)N1CCN(C)CC1)c1ccccc1,[M+H]+,114323,114325,312.17402,16,20.0,CCC(CNS(=O)(=O)N1CCN(C)CC1)c1ccccc1,7 +pos,test,982,POS-C006478,CCC(CO)NCc1ccc(-c2ccc(OC)c(Cl)c2)o1,[M+H]+,141494,141496,310.12045,88,20.0,CCC(CO)NCc1ccc(-c2ccc(OC)c(Cl)c2)o1,4 +pos,test,983,POS-C006484,CCC(Cc1ccccc1)NC(=O)N1CCCC1c1cnn(C)c1,[M+H]+,268831,268833,327.21794,12,20.0,CCC(Cc1ccccc1)NC(=O)N1CCCC1c1cn(C)nc1,6 +pos,test,984,POS-C006486,CCC(Cc1ccccc1)c1nc(-c2ncccn2)no1,[M+H]+,127853,127855,281.13969,23,60.0,CCC(Cc1ccccc1)c1nc(-c2ncccn2)no1,7 +pos,test,985,POS-C006491,CCC(N)(CC)CNC(=O)[C@]12CNC[C@H]1CCOC2,[M+H]+,79965,79967,270.2176,61,60.0,CCC(N)(CC)CNC(=O)[C@]12CNC[C@H]1CCOC2,4 +pos,test,986,POS-C006515,CCC(NC(=O)c1ccc(OCC2CCCO2)cc1)c1ccccc1,[M+H]+,320984,320986,340.19072,14,20.0,CCC(NC(=O)c1ccc(OCC2CCCO2)cc1)c1ccccc1,7 +pos,test,987,POS-C006517,CCC(NC(=O)c1cccc(C(=O)O)c1)c1noc(C)n1,[M+H]+,64239,64241,290.11353,24,15.0,CCC(NC(=O)c1cc(C(=O)O)ccc1)c1noc(C)n1,4 +pos,test,988,POS-C006548,CCC(Oc1ccccc1)c1nn2c(CN(CC)CC)nnc2s1,[M+H]+,470646,470648,346.16961,7,20.0,CCC(Oc1ccccc1)c1nn2c(CN(CC)CC)nnc2s1,15 +pos,test,989,POS-C006570,CCC1(C(=O)N2CCc3c(cccc3C(=O)O)C2)CC1,[M+H]+,140677,140679,274.14377,48,60.0,CCC1(C(=O)N2CCc3c(cccc3C(=O)O)C2)CC1,4 +pos,test,990,POS-C006573,CCC1(C(=O)O)CCN(Cc2ncc(Cl)s2)CC1,[M+H]+,30062,30064,289.0772,123,20.0,CCC1(C(=O)O)CCN(Cc2ncc(Cl)s2)CC1,4 +pos,test,991,POS-C006581,CCC1(C)COCCN1C(=O)c1ccc(-c2cnco2)cc1,[M+H]+,179812,179814,301.15467,15,20.0,CCC1(C)COCCN1C(=O)c1ccc(-c2cnco2)cc1,7 +pos,test,992,POS-C006586,CCC1(C)Cc2c(sc3nnn(CC(=O)Nc4cccc(Cl)c4)c(=O)c23)CO1,[M+H]+,248400,248402,419.09391,50,30.0,CCC1(C)Cc2c(CO1)sc1c2c(=O)n(CC(=O)Nc2cc(Cl)ccc2)nn1,4 +pos,test,993,POS-C006598,CCC1(CC)NC(=O)N(CC(=O)Nc2cc(C)cc(C)c2)C1=O,[M+H]+,190198,190200,318.18122,42,60.0,CCC1(CC)NC(=O)N(CC(=O)Nc2cc(C)cc(C)c2)C1=O,12 +pos,test,994,POS-C006599,CCC1(CC)NC(=O)N(CC(=O)Nc2ccc3c(c2)C(=O)NCC3)C1=O,[M+H]+,226025,226027,359.17138,41,60.0,CCC1(CC)NC(=O)N(CC(=O)Nc2cc3c(cc2)CCNC3=O)C1=O,7 +pos,test,995,POS-C006604,CCC1(CO)CCN(C(=O)Cc2ccn(-c3ccccc3)n2)CC1,[M+H]+,266822,266824,328.20195,59,45.0,CCC1(CO)CCN(C(=O)Cc2nn(-c3ccccc3)cc2)CC1,7 +pos,test,996,POS-C006616,CCC1(O)CCN(C(=O)Nc2cc(F)c(F)cc2OC)CC1,[M+H]+,105413,105415,315.15148,17,20.0,CCC1(O)CCN(C(=O)Nc2cc(F)c(F)cc2OC)CC1,4 +pos,test,997,POS-C006621,CCC1(O)CN(C(=O)c2cn(-c3cccc(Cl)c3F)nn2)C1,[M+H]+,60408,60410,325.08621,145,20.0,CCC1(O)CN(C(=O)c2cn(-c3c(F)c(Cl)ccc3)nn2)C1,7 +pos,test,998,POS-C006635,CCC1=C[C@@H]2[C@H](C1)C[C@]2(CN)CC(=O)O,[M+H]+,32305,32307,210.14885,53,30.0,CCC1=C[C@@H]2[C@H](C1)C[C@]2(CN)CC(=O)O,17 +pos,test,999,POS-C006646,CCC1C(=O)NCCN1C(=S)NC(=O)c1ccc(C)c(I)c1,[M+H]+,98971,98973,432.02372,16,20.0,CCC1C(=O)NCCN1C(=S)NC(=O)c1ccc(C)c(I)c1,7 +pos,test,1000,POS-C006651,CCC1C(C(=O)O)CCN1S(=O)(=O)c1cnc2ccsc2c1,[M+H]+,66811,66813,341.06242,25,30.0,CCC1C(C(=O)O)CCN1S(=O)(=O)c1cnc2ccsc2c1,7 +pos,test,1001,POS-C006668,CCC1CCCN(C(=O)CCc2cc(OC)no2)CC1,[M+H]+,515149,515151,281.18597,39,30.0,CCC1CCCN(C(=O)CCc2cc(OC)no2)CC1,7 +pos,test,1002,POS-C006678,CCC1CCc2nc3sc(C(=O)c4cc(OC)ccc4OC)c(N)c3cc2C1,[M+H]+,337656,337658,397.15804,48,60.0,CCC1CCc2nc3c(cc2C1)c(N)c(C(=O)c1c(OC)ccc(OC)c1)s3,5 +pos,test,1003,POS-C006696,CCC1CN2CCC3(C(=O)Nc4cccc(O)c43)C2CC1/C(=C/OC)C(=O)OC,[M+H]+,343178,343180,401.2071,6,20.0,CCC1CN2CCC3(C(=O)Nc4c3c(O)ccc4)C2CC1/C(=C/OC)C(=O)OC,7 +pos,test,1004,POS-C006721,CCCC(=O)N1CCCC(C(=O)N2CCC(N3CCc4cc(F)ccc43)CC2)C1,[M+H]+,359975,359977,402.25513,77,60.0,CCCC(=O)N1CCCC(C(=O)N2CCC(N3CCc4c3ccc(F)c4)CC2)C1,7 +pos,test,1005,POS-C006725,CCCC(=O)N1CCCC1C(=O)N1CCC(c2nccn2C)C1,[M+H]+,195838,195840,319.21285,6,30.0,CCCC(=O)N1CCCC1C(=O)N1CCC(c2nccn2C)C1,7 +pos,test,1006,POS-C006743,CCCC(=O)Nc1ccc(C(=O)NNC(=O)c2ccco2)cc1,[M+H]+,131307,131309,316.12918,24,20.0,CCCC(=O)Nc1ccc(C(=O)NNC(=O)c2ccco2)cc1,4 +pos,test,1007,POS-C006767,CCCC(C(=O)O)c1c(C)nc2ccc(Cl)cc2c1-c1ccccc1,[M+H]+,486182,486184,354.12553,26,20.0,CCCC(C(=O)O)c1c(C)nc2ccc(Cl)cc2c1-c1ccccc1,3 +pos,test,1008,POS-C006768,CCCC(C(=O)OCCN(CC)CC)(c1ccccc1)c1ccccc1,[M+H]+,359864,359866,354.24275,11,20.0,CCCC(C(=O)OCCN(CC)CC)(c1ccccc1)c1ccccc1,7 +pos,test,1009,POS-C006773,CCCC(C)NC(=O)c1ccc(Cl)c(Cl)c1,[M+H]+,27347,27349,260.06034,80,20.0,CCCC(C)NC(=O)c1cc(Cl)c(Cl)cc1,4 +pos,test,1010,POS-C006774,CCCC(C)c1cc(NS(=O)(=O)c2cc(C(=O)OC)oc2C)n[nH]1,[M+H]+,460026,460028,356.12747,8,20.0,CCCC(C)c1cc(NS(=O)(=O)c2c(C)oc(C(=O)OC)c2)n[nH]1,7 +pos,test,1011,POS-C006779,CCCC(CCC)C(=O)NCCc1c[nH]c2ccc(C)cc12,[M+H]+,271112,271114,301.22744,21,15.0,CCCC(CCC)C(=O)NCCc1c[nH]c2ccc(C)cc12,7 +pos,test,1012,POS-C006782,CCCC(CCC)C(=O)Nc1c(C#N)cnn1-c1nc(C)cc(C)n1,[M+H]+,232399,232401,341.20844,34,60.0,CCCC(CCC)C(=O)Nc1c(C#N)cnn1-c1nc(C)cc(C)n1,4 +pos,test,1013,POS-C006783,CCCC(CCC)C(=O)Nc1c(C)nc2sccn2c1=O,[M+H]+,108513,108515,308.14272,28,20.0,CCCC(CCC)C(=O)Nc1c(C)nc2sccn2c1=O,4 +pos,test,1014,POS-C006793,CCCC(NC(=O)c1cnc2snc(C)c2c1)C(=O)Nc1cccc(N2CCCC2)c1,[M+H]+,357120,357122,438.19582,10,15.0,CCCC(NC(=O)c1cnc2snc(C)c2c1)C(=O)Nc1cccc(N2CCCC2)c1,7 +pos,test,1015,POS-C006800,CCCC/C=C\CCCCCc1cc(=O)c2ccccc2n1C,[M+H]+,543889,543891,312.23219,36,20.0,CCCC/C=C\CCCCCc1cc(=O)c2ccccc2n1C,5 +pos,test,1016,POS-C006801,CCCC1(C(=O)N2CCCC(S(C)(=O)=O)CC2)CC1,[M+H]+,455652,455654,288.16279,40,30.0,CCCC1(C(=O)N2CCCC(S(C)(=O)=O)CC2)CC1,7 +pos,test,1017,POS-C006803,CCCC1(CO)CCN(C(=O)c2cccnc2C2CC2)C1,[M+H]+,470928,470930,289.19105,38,20.0,CCCC1(CO)CCN(C(=O)c2c(C3CC3)nccc2)C1,6 +pos,test,1018,POS-C006809,CCCC1C(=O)NCCN1C(=O)Cc1ccncc1,[M+H]+,73409,73411,262.155,23,20.0,CCCC1C(=O)NCCN1C(=O)Cc1ccncc1,4 +pos,test,1019,POS-C006817,CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)[C@H](C(=O)O)C(C)C,[M+H]+,369626,369628,436.23432,7,20.0,CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1)[C@H](C(=O)O)C(C)C,25 +pos,test,1020,POS-C006821,CCCCC(=O)N1CCCn2nc(-c3ccc(F)cc3)cc2C1,[M+H]+,223791,223793,316.18197,22,60.0,CCCCC(=O)N1CCCn2nc(-c3ccc(F)cc3)cc2C1,7 +pos,test,1021,POS-C006822,CCCCC(=O)N1CCN(Cc2nc(C)cs2)CC1,[M+H]+,78740,78742,282.16346,20,60.0,CCCCC(=O)N1CCN(Cc2nc(C)cs2)CC1,15 +pos,test,1022,POS-C006827,CCCCC(=O)NCc1ccc(-c2nc3ccccc3s2)cc1,[M+H]+,253400,253402,325.13691,28,60.0,CCCCC(=O)NCc1ccc(-c2nc3ccccc3s2)cc1,7 +pos,test,1023,POS-C006830,CCCCC(=O)Nc1ccc(NCc2ccc(C)s2)cc1,[M+H]+,469989,469991,303.15256,75,20.0,CCCCC(=O)Nc1ccc(NCc2ccc(C)s2)cc1,4 +pos,test,1024,POS-C006840,CCCCC(C#N)(Cn1cncn1)c1ccc(Cl)cc1,[M+H]+,95243,95245,289.12145,25,30.0,CCCCC(C#N)(Cn1cncn1)c1ccc(Cl)cc1,7 +pos,test,1025,POS-C006845,CCCCC(CC)CN1C(=O)C(O)=C(C(C)=O)C1c1cccs1,[M+H]+,234231,234233,336.16279,10,15.0,CCCCC(CC)CN1C(=O)C(O)=C(C(C)=O)C1c1cccs1,15 +pos,test,1026,POS-C006848,CCCCC(CC)CNC(=O)CCn1c(=O)[nH]c2ccccc2c1=O,[M+H]+,536467,536469,346.21252,16,20.0,CCCCC(CC)CNC(=O)CCn1c(=O)[nH]c2ccccc2c1=O,7 +pos,test,1027,POS-C006871,CCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O,[M+H]+,252181,252183,309.15975,113,20.0,CCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O,4 +pos,test,1028,POS-C006873,CCCCC1CCC(C(=O)NCC(C)(O)CC)CC1,[M+H]+,155392,155394,270.24275,82,20.0,CCCCC1CCC(C(=O)NCC(C)(O)CC)CC1,4 +pos,test,1029,POS-C006875,CCCCC1CCC(C(=O)NCc2ccc3c(c2)OCO3)CC1,[M+H]+,270913,270915,318.20637,27,15.0,CCCCC1CCC(C(=O)NCc2ccc3c(c2)OCO3)CC1,4 +pos,test,1030,POS-C006884,CCCCCC(=O)Cc1cc(O)cc2c1C(=O)Oc1cc(O)c(C(=O)O)c(CCCCC)c1O2,[M+H]+,387742,387744,471.20134,14,20.0,CCCCCC(=O)Cc1c2C(=O)Oc3c(Oc2cc(O)c1)c(CCCCC)c(C(=O)O)c(O)c3,7 +pos,test,1031,POS-C006899,CCCCCC(O)CC(O)CC(=O)OC(CCCCC)CC(O)CC(=O)OCC(O)C(O)C(O)C(O)CO,[M+H]+,390517,390519,555.3375,72,20.0,CCCCCC(O)CC(O)CC(=O)OC(CCCCC)CC(O)CC(=O)OCC(O)C(O)C(O)C(O)CO,4 +pos,test,1032,POS-C006913,CCCCCCCC(=O)c1cc(OC)c(OC)c(OC)c1CC(=O)OCC,[M+H]+,544101,544103,381.22717,150,20.0,CCCCCCCC(=O)c1cc(OC)c(OC)c(OC)c1CC(=O)OCC,4 +pos,test,1033,POS-C006916,CCCCCCCC/C=C\CCCCCCCC(=O)NCC(=O)O,[M+H]+,485278,485280,340.28462,11,20.0,CCCCCCCC/C=C\CCCCCCCC(=O)NCC(=O)O,4 +pos,test,1034,POS-C006926,CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C,[M+H]+,501049,501051,1620.71764,7,20.0,CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C,1 +pos,test,1035,POS-C006927,CCCCCCCCCC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,[M+H]+,498651,498653,592.31791,56,20.0,CCCCCCCCCC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3c2cc(C(F)(F)F)cc3)CC1,4 +pos,test,1036,POS-C006958,CCCCCCCCCCCc1cc(=O)c2ccccc2n1C,[M+H]+,326557,326559,314.24784,100,75.0,CCCCCCCCCCCc1cc(=O)c2ccccc2n1C,6 +pos,test,1037,POS-C006967,CCCCCCCOc1ccc(CCC(N)(CO)CO)cc1C(F)(F)F,[M+H]+,272250,272252,378.22505,120,20.0,CCCCCCCOc1c(C(F)(F)F)cc(CCC(N)(CO)CO)cc1,7 +pos,test,1038,POS-C006981,CCCCCCOC(C)C1=C(C)C2=NC1=CC1=NC(=CC3=C(C)C4=C(O)CC(=C5NC(=C2)[C@@H](C)[C@@H]5CCC(=O)O)C4=N3)C(CC)=C1C,[M+H]+,418900,418902,637.37483,5,20.0,CCCCCCOC(C)C1=C(C)C2=NC1=CC1=NC(=CC3=C(C)C4=C(O)CC(=C5NC(=C2)[C@@H](C)[C@@H]5CCC(=O)O)C4=N3)C(CC)=C1C,2 +pos,test,1039,POS-C006989,CCCCCC[C@H](O)[C@@H]1CCC2=C(O1)[C@H](O)CCC2=O,[M+H]+,154422,154424,283.19038,93,20.0,CCCCCC[C@H](O)[C@@H]1CCC2=C(O1)[C@H](O)CCC2=O,4 +pos,test,1040,POS-C007037,CCCCCn1c(SCC#N)nc2cc(C(=O)N3CCc4ccccc4C3)ccc2c1=O,[M+H]+,377296,377298,447.18492,51,45.0,CCCCCn1c(SCC#N)nc2c(ccc(C(=O)N3CCc4ccccc4C3)c2)c1=O,4 +pos,test,1041,POS-C007038,CCCCCn1c(SCC(=O)C(C)(C)C)nc2cc(C(=O)N3CCCC3)ccc2c1=O,[M+H]+,371810,371812,444.23154,150,20.0,CCCCCn1c(SCC(=O)C(C)(C)C)nc2cc(C(=O)N3CCCC3)ccc2c1=O,7 +pos,test,1042,POS-C007042,CCCCN(C(=O)c1cc2nc(C)ccc2o1)c1ccccc1,[M+H]+,252187,252189,309.15975,122,20.0,CCCCN(C(=O)c1cc2c(ccc(C)n2)o1)c1ccccc1,7 +pos,test,1043,POS-C007047,CCCCN(C)S(=O)(=O)c1c(C)nn(-c2ccc(-c3ccccc3)nn2)c1C,[M+H]+,295507,295509,400.18017,112,60.0,CCCCN(C)S(=O)(=O)c1c(C)n(-c2nnc(-c3ccccc3)cc2)nc1C,4 +pos,test,1044,POS-C007055,CCCCN(CC)C(=O)c1cc2c(=O)oc3ccccc3c2n1C,[M+H]+,259179,259181,327.17032,9,20.0,CCCCN(CC)C(=O)c1cc2c(=O)oc3ccccc3c2n1C,7 +pos,test,1045,POS-C007057,CCCCN(CC)c1ncnc2ccc(Br)cc12,[M+H]+,510478,510480,308.07569,81,20.0,CCCCN(CC)c1ncnc2ccc(Br)cc12,12 +pos,test,1046,POS-C007058,CCCCN(CCCC)C(=O)C1CCCN1S(=O)(=O)c1cccc2nsnc12,[M+H]+,536774,536776,425.16756,17,20.0,CCCCN(CCCC)C(=O)C1CCCN1S(=O)(=O)c1cccc2nsnc12,7 +pos,test,1047,POS-C007059,CCCCN(CCCC)C(=O)CCn1c(=O)sc2ccccc21,[M+H]+,234808,234810,335.17877,20,20.0,CCCCN(CCCC)C(=O)CCn1c(=O)sc2ccccc21,15 +pos,test,1048,POS-C007091,CCCCN1CN=C(Nc2nc(C)c3cc(CC)ccc3n2)NC1,[M+H]+,235490,235492,327.22917,23,30.0,CCCCN1CN=C(Nc2nc(C)c3cc(CC)ccc3n2)NC1,7 +pos,test,1049,POS-C007094,CCCCN1N=C(C(=O)N2CCCCCC2)S(=O)(=O)c2ccc(C)cc21,[M+H]+,270213,270215,378.18459,142,20.0,CCCCN1N=C(C(=O)N2CCCCCC2)S(=O)(=O)c2c1cc(C)cc2,7 +pos,test,1050,POS-C007095,CCCCN=C(N)N=C(N)N,[M+H]+,429363,429365,158.14002,103,20.0,CCCCN=C(N)N=C(N)N,4 +pos,test,1051,POS-C007102,CCCCNC(=O)NC(=O)CN1CCCC(O)(C(N)=O)C1,[M+H]+,452971,452973,301.18703,47,60.0,CCCCNC(=O)NC(=O)CN1CCCC(O)(C(N)=O)C1,7 +pos,test,1052,POS-C007115,CCCCNC(=S)Nc1sc2c(c1C(=O)OC)CCC2,[M+H]+,511052,511054,313.1039,109,15.0,CCCCNC(=S)Nc1sc2c(c1C(=O)OC)CCC2,4 +pos,test,1053,POS-C007118,CCCCNNC(=O)c1ccc(Br)cc1,[M+H]+,16151,16153,271.04405,16,60.0,CCCCNNC(=O)c1ccc(Br)cc1,4 +pos,test,1054,POS-C007144,CCCCOC(=O)c1ccc(NC(=O)c2cc3c(=O)n(C)c(=O)n(C)c3n2CCC)cc1,[M+H]+,357983,357985,441.21325,24,60.0,CCCCOC(=O)c1ccc(NC(=O)c2cc3c(n2CCC)n(C)c(=O)n(C)c3=O)cc1,4 +pos,test,1055,POS-C007150,CCCCOCCCN1CC(=O)C(c2nc3ccccc3s2)=C1N,[M+H]+,227817,227819,346.15837,150,20.0,CCCCOCCCN1CC(=O)C(c2nc3ccccc3s2)=C1N,13 +pos,test,1056,POS-C007153,CCCCOc1c(C(=O)c2c(F)cc(C)cc2F)cnc2[nH]ncc12,[M+H]+,528538,528540,346.13616,5,20.0,CCCCOc1c2cn[nH]c2ncc1C(=O)c1c(F)cc(C)cc1F,7 +pos,test,1057,POS-C007160,CCCCOc1ccc(-c2cc3c4nnc(CCC(=O)NCCc5cccs5)n4ccn3n2)cc1,[M+H]+,386455,386457,489.20672,34,60.0,CCCCOc1ccc(-c2cc3c4nnc(CCC(=O)NCCc5cccs5)n4ccn3n2)cc1,4 +pos,test,1058,POS-C007185,CCCCOc1ccc(C(=O)Nc2ccc(N3CCCCS3(=O)=O)cc2)cc1,[M+H]+,488254,488256,403.1686,34,20.0,CCCCOc1ccc(C(=O)Nc2ccc(N3CCCCS3(=O)=O)cc2)cc1,7 +pos,test,1059,POS-C007189,CCCCOc1ccc(C(=S)N2CCOCC2)cc1OC,[M+H]+,464287,464289,310.14714,12,20.0,CCCCOc1ccc(C(=S)N2CCOCC2)cc1OC,7 +pos,test,1060,POS-C007191,CCCCOc1ccc(CC/C=C2\SC(=O)N(CCN)C2=O)cc1,[M+H]+,230902,230904,349.15804,18,30.0,CCCCOc1ccc(CC/C=C2\SC(=O)N(CCN)C2=O)cc1,7 +pos,test,1061,POS-C007193,CCCCOc1ccc(CNC(=O)CCc2ccc3nc(CC)[nH]c3c2)cc1,[M+H]+,358670,358672,380.23325,17,45.0,CCCCOc1ccc(CNC(=O)CCc2ccc3nc(CC)[nH]c3c2)cc1,7 +pos,test,1062,POS-C007194,CCCCOc1ccc(CNC(=O)NC2CCCCC2)cc1OC,[M+H]+,272332,272334,335.23292,40,20.0,CCCCOc1ccc(CNC(=O)NC2CCCCC2)cc1OC,4 +pos,test,1063,POS-C007199,CCCCOc1ccc(NC(=O)NCC(O)c2cccs2)cc1,[M+H]+,187020,187022,335.14239,26,45.0,CCCCOc1ccc(NC(=O)NCC(O)c2cccs2)cc1,4 +pos,test,1064,POS-C007200,CCCCOc1ccc(NC(=O)NCC2CCN(C)CC2)cc1,[M+H]+,237325,237327,320.23325,66,20.0,CCCCOc1ccc(NC(=O)NCC2CCN(C)CC2)cc1,7 +pos,test,1065,POS-C007204,CCCCOc1ccc(NC(=S)Nc2ccc(C)cc2)cc1,[M+H]+,224989,224991,315.15256,45,15.0,CCCCOc1ccc(NC(=S)Nc2ccc(C)cc2)cc1,4 +pos,test,1066,POS-C007207,CCCCOc1ccc(S(=O)(=O)N2CCCCCC2)cc1,[M+H]+,465055,465057,312.16279,27,60.0,CCCCOc1ccc(S(=O)(=O)N2CCCCCC2)cc1,7 +pos,test,1067,POS-C007211,CCCCOc1ccc(S(=O)(=O)Nc2cnc(N(C)C)nc2N(C)C)cc1,[M+H]+,477299,477301,394.19074,143,20.0,CCCCOc1ccc(S(=O)(=O)Nc2cnc(N(C)C)nc2N(C)C)cc1,7 +pos,test,1068,POS-C007212,CCCCOc1ccc2c(C)cc(=O)oc2c1OCCCC,[M+H]+,232611,232613,305.17473,77,20.0,CCCCOc1ccc2c(C)cc(=O)oc2c1OCCCC,7 +pos,test,1069,POS-C007214,CCCCOc1ccc2cc(S(=O)(=O)n3cccn3)ccc2c1,[M+H]+,468097,468099,331.11109,28,60.0,CCCCOc1ccc2cc(S(=O)(=O)n3cccn3)ccc2c1,4 +pos,test,1070,POS-C007225,CCCCOc1nc(N)c2c(n1)N(Cc1cccc(CN3CCCC3)c1)CC(=O)N2,[M+H]+,491142,491144,411.2503,8,20.0,CCCCOc1nc(N)c2NC(=O)CN(Cc3cccc(CN4CCCC4)c3)c2n1,4 +pos,test,1071,POS-C007237,CCCCS(=O)(=O)N1CCCC(c2nnc(Cc3ccccc3)s2)C1,[M+H]+,233148,233150,380.1461,81,60.0,CCCCS(=O)(=O)N1CCCC(c2nnc(Cc3ccccc3)s2)C1,4 +pos,test,1072,POS-C007245,CCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O,[M+H]+,347152,347154,441.24177,4,20.0,CCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O,24 +pos,test,1073,POS-C007249,CCCCSc1nc2ccccc2c(=O)n1C1CCCCC1,[M+H]+,231475,231477,317.16821,17,20.0,CCCCSc1nc2ccccc2c(=O)n1C1CCCCC1,4 +pos,test,1074,POS-C007279,CCCCc1cc(=O)oc2cc(OCC(=O)Nc3nccs3)c(Cl)cc12,[M+H]+,205741,205743,393.06703,17,30.0,CCCCc1cc(=O)oc2cc(OCC(=O)Nc3nccs3)c(Cl)cc12,4 +pos,test,1075,POS-C007291,CCCCc1ccc(NC(=O)c2ccc(N3CCOCC3)nn2)cc1,[M+H]+,265360,265362,341.1972,18,20.0,CCCCc1ccc(NC(=O)c2ccc(N3CCOCC3)nn2)cc1,5 +pos,test,1076,POS-C007301,CCCCc1nc(-c2ccc(OCCCN(CC)CC)cc2)cn1-c1ccc(Oc2ccc(Cl)cc2)cc1,[M+H]+,410760,410762,532.27253,31,20.0,CCCCc1nc(-c2ccc(OCCCN(CC)CC)cc2)cn1-c1ccc(Oc2ccc(Cl)cc2)cc1,3 +pos,test,1077,POS-C007305,CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,[M+H]+,335471,335473,423.16946,55,60.0,CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1,25 +pos,test,1078,POS-C007306,CCCCc1nc(N2CCN(C(=O)c3ccco3)CC2)c(C#N)c2c1COC(C)(C)C2,[M+H]+,370346,370348,423.23907,150,20.0,CCCCc1nc(N2CCN(C(=O)c3ccco3)CC2)c(C#N)c2c1COC(C)(C)C2,7 +pos,test,1079,POS-C007308,CCCCc1nc2cc(-c3cccnc3)c(C)nc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,[M+H]+,405563,405565,501.25097,27,30.0,CCCCc1nc2c(nc(C)c(-c3cnccc3)c2)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1,7 +pos,test,1080,POS-C007315,CCCCc1nnc(NC(=O)N2CC(CO)c3ccccc32)s1,[M+H]+,143354,143356,333.13797,13,15.0,CCCCc1nnc(NC(=O)N2CC(CO)c3ccccc32)s1,7 +pos,test,1081,POS-C007317,CCCCc1nnc2sc(COc3ccc(C)c(C)c3)nn12,[M+H]+,519809,519811,317.14306,13,45.0,CCCCc1nnc2sc(COc3ccc(C)c(C)c3)nn12,7 +pos,test,1082,POS-C007324,CCCCn1c(=O)c(-c2nc3ccccc3[nH]2)c(O)c2ccccc21,[M+H]+,280134,280136,334.155,21,60.0,CCCCn1c(=O)c(-c2nc3ccccc3[nH]2)c(O)c2ccccc21,7 +pos,test,1083,POS-C007327,CCCCn1c(C)c(C(=O)OCC)c2cc(OCc3nnco3)c(Br)cc21,[M+H]+,257901,257903,436.08664,6,45.0,CCCCn1c(C)c(C(=O)OCC)c2cc(OCc3nnco3)c(Br)cc21,4 +pos,test,1084,POS-C007337,CCCCn1nnc(NC(=O)c2cc(Cl)cc(Cl)c2OC)n1,[M+H]+,42861,42863,344.06756,13,20.0,CCCCn1nnc(NC(=O)c2cc(Cl)cc(Cl)c2OC)n1,4 +pos,test,1085,POS-C007340,CCCCn1nnc(NC(=O)c2ccc(OC)c(Cl)c2)n1,[M+H]+,44927,44929,310.10653,12,30.0,CCCCn1nnc(NC(=O)c2ccc(OC)c(Cl)c2)n1,4 +pos,test,1086,POS-C007346,CCCCn1nnnc1NCc1cc(Cl)c(OC)c(OC)c1,[M+H]+,455114,455116,326.13783,87,20.0,CCCCn1nnnc1NCc1cc(Cl)c(OC)c(OC)c1,7 +pos,test,1087,POS-C007348,CCCCn1nnnc1NCc1ccc(OC)c(OC)c1OC,[M+H]+,113021,113023,322.18737,11,20.0,CCCCn1nnnc1NCc1ccc(OC)c(OC)c1OC,7 +pos,test,1088,POS-C007357,CCCN(C)Cc1nc2nc(C)cc(N3CCCCCC3)n2n1,[M+H]+,197321,197323,317.24482,10,30.0,CCCN(C)Cc1nc2nc(C)cc(N3CCCCCC3)n2n1,7 +pos,test,1089,POS-C007372,CCCN(CCC)C(=O)Cn1cnc2sc(C(=O)OC(C)C)c(C)c2c1=O,[M+H]+,270305,270307,394.1795,35,30.0,CCCN(CCC)C(=O)Cn1cnc2c(c(C)c(C(=O)OC(C)C)s2)c1=O,7 +pos,test,1090,POS-C007382,CCCN(CCC)CCc1cccc2c1CC(=O)N2,[M+H]+,152392,152394,261.19614,16,30.0,CCCN(CCC)CCc1c2CC(=O)Nc2ccc1,12 +pos,test,1091,POS-C007384,CCCN(CCC)S(=O)(=O)c1cc(-c2c(C)nn3c2NC(=O)CCC3=O)ccc1OC,[M+H]+,324398,324400,449.18532,33,30.0,CCCN(CCC)S(=O)(=O)c1c(OC)ccc(-c2c3NC(=O)CCC(=O)n3nc2C)c1,4 +pos,test,1092,POS-C007392,CCCN(CCc1cccs1)[C@H]1CCc2c(O)cccc2C1,[M+H]+,268029,268031,316.17296,35,20.0,CCCN(CCc1cccs1)[C@H]1CCc2c(cccc2O)C1,31 +pos,test,1093,POS-C007411,CCCN1C(=O)c2cc(S(=O)(=O)Nc3ccccc3OC)ccc2Oc2cccnc21,[M+H]+,332993,332995,440.12747,11,20.0,CCCN1C(=O)c2cc(S(=O)(=O)Nc3ccccc3OC)ccc2Oc2cccnc21,7 +pos,test,1094,POS-C007414,CCCN1CCC(CNC(=O)NC(C)C2COc3ccccc32)C1,[M+H]+,271802,271804,332.23325,56,60.0,CCCN1CCC(CNC(=O)NC(C)C2COc3ccccc32)C1,7 +pos,test,1095,POS-C007418,CCCN1CCC(c2cccc(S(C)(=O)=O)c2)CC1,[M+H]+,113183,113185,282.15223,9,20.0,CCCN1CCC(c2cc(S(C)(=O)=O)ccc2)CC1,5 +pos,test,1096,POS-C007424,CCCN1CCN(C(=O)C2CCN(S(=O)(=O)c3cc(-c4noc(CC)n4)sc3C)CC2)CC1,[M+H]+,346533,346535,496.20467,88,20.0,CCCN1CCN(C(=O)C2CCN(S(=O)(=O)c3cc(-c4noc(CC)n4)sc3C)CC2)CC1,7 +pos,test,1097,POS-C007425,CCCN1CCN(C(=O)CN2C(=O)C(C)(C)c3cc(C)ccc32)CC1,[M+H]+,300166,300168,344.23325,11,60.0,CCCN1CCN(C(=O)CN2C(=O)C(C)(C)c3cc(C)ccc32)CC1,15 +pos,test,1098,POS-C007437,CCCN1CCN(c2nc(-c3cccc(C)c3)nnc2C)CC1,[M+H]+,233507,233509,312.21827,66,60.0,CCCN1CCN(c2nc(-c3cccc(C)c3)nnc2C)CC1,7 +pos,test,1099,POS-C007442,CCCN1CCc2cc(OC)c(OC)cc2CC1=O,[M+H]+,109410,109412,264.15942,9,30.0,CCCN1CCc2cc(OC)c(OC)cc2CC1=O,7 +pos,test,1100,POS-C007454,CCCNC(=O)C1CCCN(C(=O)c2ncoc2C)C1,[M+H]+,76814,76816,280.16557,68,60.0,CCCNC(=O)C1CCCN(C(=O)c2c(C)ocn2)C1,7 +pos,test,1101,POS-C007455,CCCNC(=O)C1CCCN(c2ccc(SCC(=O)NCc3ccc(C(F)(F)F)cc3)nn2)C1,[M+H]+,357486,357488,496.19886,150,20.0,CCCNC(=O)C1CCCN(c2nnc(SCC(=O)NCc3ccc(C(F)(F)F)cc3)cc2)C1,7 +pos,test,1102,POS-C007474,CCCNC(=O)c1nnn(-c2ccc(OC)c(Cl)c2)c1C,[M+H]+,454421,454423,309.11128,80,30.0,CCCNC(=O)c1c(C)n(-c2cc(Cl)c(OC)cc2)nn1,9 +pos,test,1103,POS-C007479,CCCNS(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1,[M+H]+,533850,533852,586.97062,6,15.0,CCCNS(=O)(=O)Nc1c(-c2ccc(Br)cc2)c(OCCOc2ncc(Br)cn2)ncn1,9 +pos,test,1104,POS-C007480,CCCNS(=O)(=O)c1cc2c(cc1C)CCN2C(=O)CC,[M+H]+,110495,110497,311.14239,11,20.0,CCCNS(=O)(=O)c1cc2c(cc1C)CCN2C(=O)CC,7 +pos,test,1105,POS-C007488,CCCNc1cc(N2CCC(CCC(=O)NC3CCN(Cc4ccccc4)CC3)CC2)ncn1,[M+H]+,552782,552784,465.33364,8,15.0,CCCNc1cc(N2CCC(CCC(=O)NC3CCN(Cc4ccccc4)CC3)CC2)ncn1,6 +pos,test,1106,POS-C007492,CCCNc1cc(N2CCC(CCC(=O)Nc3ccc(OCC)cc3)CC2)ncn1,[M+H]+,360682,360684,412.2707,5,20.0,CCCNc1cc(N2CCC(CCC(=O)Nc3ccc(OCC)cc3)CC2)ncn1,4 +pos,test,1107,POS-C007494,CCCNc1cc(N2CCCC(CCC(=O)NCCN3CCCCCC3)C2)ncn1,[M+H]+,361271,361273,417.33364,116,20.0,CCCNc1cc(N2CCCC(CCC(=O)NCCN3CCCCCC3)C2)ncn1,4 +pos,test,1108,POS-C007510,CCCOc1cc(N2CCN(S(=O)(=O)CCC)CC2)nc(C)n1,[M+H]+,114929,114931,343.17984,9,20.0,CCCOc1cc(N2CCN(S(=O)(=O)CCC)CC2)nc(C)n1,4 +pos,test,1109,POS-C007524,CCCOc1ccc(C(=O)Nc2ccc3c4c(cccc24)CC3)cc1,[M+H]+,333136,333138,332.1645,12,20.0,CCCOc1ccc(C(=O)Nc2ccc3c4c(cccc24)CC3)cc1,7 +pos,test,1110,POS-C007526,CCCOc1ccc(C(=O)OCCN(CC)CC)cc1N,[M+H]+,154101,154103,295.20162,10,20.0,CCCOc1c(N)cc(C(=O)OCCN(CC)CC)cc1,15 +pos,test,1111,POS-C007539,CCCOc1ccc(CNC(=O)c2cccnc2)cc1OC,[M+H]+,180044,180046,301.15467,65,20.0,CCCOc1ccc(CNC(=O)c2cccnc2)cc1OC,7 +pos,test,1112,POS-C007544,CCCOc1ccc(OCCSc2nc3ncnc(N)c3[nH]2)cc1,[M+H]+,140219,140221,346.13322,11,20.0,CCCOc1ccc(OCCSc2nc3ncnc(N)c3[nH]2)cc1,7 +pos,test,1113,POS-C007554,CCCOc1ccc2cc(S(=O)(=O)N3CCN(CCO)CC3)ccc2c1,[M+H]+,480792,480794,379.1686,71,45.0,CCCOc1cc2c(cc1)cc(S(=O)(=O)N1CCN(CCO)CC1)cc2,7 +pos,test,1114,POS-C007558,CCCOc1cccc(C(=O)Nc2ccc(Cc3ccncc3)cc2)c1,[M+H]+,334083,334085,347.1754,12,60.0,CCCOc1cccc(C(=O)Nc2ccc(Cc3ccncc3)cc2)c1,4 +pos,test,1115,POS-C007562,CCCOc1ccccc1-c1nc2[nH][nH]nc-2c(=O)n1,[M+H]+,40647,40649,272.1142,47,30.0,CCCOc1ccccc1-c1nc(=O)c2n[nH][nH]c-2n1,4 +pos,test,1116,POS-C007563,CCCOc1ccccc1C(=O)N(CCC(N)=O)Cc1ccccc1,[M+H]+,483935,483937,341.18597,33,20.0,CCCOc1ccccc1C(=O)N(CCC(N)=O)Cc1ccccc1,4 +pos,test,1117,POS-C007571,CCCOc1cn(-c2ccc(F)cc2)nc1C(=O)N1CCc2ccccc21,[M+H]+,308174,308176,366.16123,38,60.0,CCCOc1cn(-c2ccc(F)cc2)nc1C(=O)N1CCc2ccccc21,7 +pos,test,1118,POS-C007572,CCCOc1cn(-c2ccc(F)cc2)nc1C(=O)NC1CCCCC1C,[M+H]+,296285,296287,360.20818,65,60.0,CCCOc1cn(-c2ccc(F)cc2)nc1C(=O)NC1CCCCC1C,7 +pos,test,1119,POS-C007573,CCCOc1cn(-c2ccc(F)cc2)nc1C(=O)NCc1ccc2c(c1)OCO2,[M+H]+,308261,308263,398.15106,10,20.0,CCCOc1cn(-c2ccc(F)cc2)nc1C(=O)NCc1ccc2c(c1)OCO2,7 +pos,test,1120,POS-C007575,CCCOc1cn(-c2ccc(F)cc2)nc1C(=O)Nc1nccs1,[M+H]+,123713,123715,347.09725,42,30.0,CCCOc1cn(-c2ccc(F)cc2)nc1C(=O)Nc1nccs1,7 +pos,test,1121,POS-C007576,CCCOc1cn(-c2ccccc2)nc1C(=O)NC1CCN(c2nccs2)CC1,[M+H]+,320586,320588,412.18017,78,60.0,CCCOc1cn(-c2ccccc2)nc1C(=O)NC1CCN(c2nccs2)CC1,7 +pos,test,1122,POS-C007577,CCCOc1cn(-c2ccccc2)nc1C(=O)Nc1cc(C)nn1C(C)(C)C,[M+H]+,543586,543588,382.22375,4,15.0,CCCOc1cn(-c2ccccc2)nc1C(=O)Nc1cc(C)nn1C(C)(C)C,7 +pos,test,1123,POS-C007586,CCCOc1nccnc1NC1CCN(C(=O)NCc2ccco2)CC1,[M+H]+,234087,234089,360.20302,4,20.0,CCCOc1nccnc1NC1CCN(C(=O)NCc2ccco2)CC1,7 +pos,test,1124,POS-C007588,CCCOc1nn(CCC)cc1C(=O)NCc1ccc(F)cc1,[M+H]+,186240,186242,320.17688,24,30.0,CCCOc1nn(CCC)cc1C(=O)NCc1ccc(F)cc1,7 +pos,test,1125,POS-C007590,CCCS(=O)(=O)N(C)Cc1cccnc1Oc1ccccc1,[M+H]+,142723,142725,321.12674,60,60.0,CCCS(=O)(=O)N(C)Cc1cccnc1Oc1ccccc1,7 +pos,test,1126,POS-C007605,CCCS(=O)(=O)N1CCN(c2cc(N(C)C)cnn2)CC1,[M+H]+,53359,53361,314.16452,46,20.0,CCCS(=O)(=O)N1CCN(c2cc(N(C)C)cnn2)CC1,11 +pos,test,1127,POS-C007608,CCCS(=O)(=O)N1CCN=C1SCc1ccccc1F,[M+H]+,46742,46744,317.07882,23,20.0,CCCS(=O)(=O)N1CCN=C1SCc1ccccc1F,4 +pos,test,1128,POS-C007610,CCCS(=O)(=O)N1CCc2ccc(NC(=O)OCC)cc2C1,[M+H]+,110724,110726,327.1373,18,20.0,CCCS(=O)(=O)N1CCc2ccc(NC(=O)OCC)cc2C1,4 +pos,test,1129,POS-C007614,CCCS(=O)(=O)Nc1ccc(F)c(-n2cc(-c3cncnc3)c3nc(N(C)C4CCN(CC)CC4)ccc32)c1F,[M+H]+,399554,399556,570.24573,8,20.0,CCCS(=O)(=O)Nc1c(F)c(-n2cc(-c3cncnc3)c3c2ccc(N(C)C2CCN(CC)CC2)n3)c(F)cc1,7 +pos,test,1130,POS-C007615,CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F,[M+H]+,546766,546768,490.07982,30,60.0,CCCS(=O)(=O)Nc1c(F)c(C(=O)c2c[nH]c3c2cc(-c2ccc(Cl)cc2)cn3)c(F)cc1,13 +pos,test,1131,POS-C007619,CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2c(C)cccn2c1C(=O)N/N=C/c1ccccc1,[M+H]+,547672,547674,490.14649,36,15.0,CCCS(=O)(=O)c1c(C(=O)N/N=C/c2ccccc2)n2cccc(C)c2c1S(=O)(=O)CCC,4 +pos,test,1132,POS-C007626,CCCSCc1nnc2sc(-c3ccc(C)nc3)nn12,[M+H]+,43944,43946,306.08416,30,20.0,CCCSCc1nnc2sc(-c3ccc(C)nc3)nn12,4 +pos,test,1133,POS-C007630,CCCSCc1nnc2sc(Cc3ccc(C)c(C)c3)nn12,[M+H]+,144279,144281,333.12021,10,20.0,CCCSCc1nnc2sc(Cc3ccc(C)c(C)c3)nn12,7 +pos,test,1134,POS-C007631,CCCSc1ccc2nc(NC(=O)OC)[nH]c2c1,[M+H]+,27704,27706,266.09577,12,60.0,CCCSc1cc2c(cc1)nc(NC(=O)OC)[nH]2,11 +pos,test,1135,POS-C007632,CCCSc1n[nH]c(=O)nc1Nc1ccccc1OC(C)C,[M+H]+,106522,106524,321.13797,16,60.0,CCCSc1n[nH]c(=O)nc1Nc1ccccc1OC(C)C,18 +pos,test,1136,POS-C007637,CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C[C@H](OCCO)[C@@H](O)[C@H]3O)c2n1,[M+H]+,357469,357471,523.19336,13,45.0,CCCSc1nc(N[C@@H]2C[C@H]2c2cc(F)c(F)cc2)c2nnn([C@@H]3C[C@H](OCCO)[C@@H](O)[C@H]3O)c2n1,11 +pos,test,1137,POS-C007639,CCCSc1nc2sc(C)c(C)c2c(=O)n1-c1cccc(C)c1,[M+H]+,218269,218271,345.10898,135,20.0,CCCSc1nc2sc(C)c(C)c2c(=O)n1-c1cccc(C)c1,4 +pos,test,1138,POS-C007643,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)NCc2ccc(C)cc2)n1,[M+H]+,322665,322667,467.13367,20,20.0,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)NCc2ccc(C)cc2)n1,4 +pos,test,1139,POS-C007648,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2cccc(OC)c2)n1,[M+H]+,484218,484220,469.11294,8,15.0,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2cc(OC)ccc2)n1,4 +pos,test,1140,POS-C007652,CCCSc1ncc(Cl)c(C(=O)NC(Cc2ccccc2)C(=O)Nc2ccc(OC)cc2)n1,[M+H]+,366257,366259,485.14086,19,15.0,CCCSc1ncc(Cl)c(C(=O)NC(Cc2ccccc2)C(=O)Nc2ccc(OC)cc2)n1,4 +pos,test,1141,POS-C007655,CCCSc1nnc(NC(=O)c2oc3c(C)c(C)ccc3c2C)s1,[M+H]+,468634,468636,362.09914,30,60.0,CCCSc1nnc(NC(=O)c2c(C)c3c(o2)c(C)c(C)cc3)s1,7 +pos,test,1142,POS-C007672,CCC[C@H](Oc1cc(C)c(-n2cc(C(F)(F)F)cn2)c(C)c1)c1ccc(C(=O)NCCC(=O)O)cc1,[M+H]+,386155,386157,504.21047,16,20.0,CCC[C@H](Oc1cc(C)c(-n2cc(C(F)(F)F)cn2)c(C)c1)c1ccc(C(=O)NCCC(=O)O)cc1,7 +pos,test,1143,POS-C007674,CCC[S+]([O-])c1ccc2nc(NC(=O)OC)[nH]c2c1,[M+H]+,27797,27799,282.09069,12,20.0,CCC[S+]([O-])c1ccc2nc(NC(=O)OC)[nH]c2c1,12 +pos,test,1144,POS-C007676,CCCc1[nH]nc(C(=O)N2CC(CN)CC2C)c1[N+](=O)[O-],[M+H]+,52330,52332,296.17172,106,20.0,CCCc1c([N+](=O)[O-])c(C(=O)N2CC(CN)CC2C)n[nH]1,4 +pos,test,1145,POS-C007681,CCCc1c(C(=O)OCC)cnc2nc(-c3ccccc3)nn12,[M+H]+,172213,172215,311.15025,6,20.0,CCCc1c(C(=O)OCC)cnc2nc(-c3ccccc3)nn12,12 +pos,test,1146,POS-C007683,CCCc1c(C)nc2ncnn2c1SCC(=O)Nc1ccccn1,[M+H]+,518491,518493,343.13356,15,15.0,CCCc1c(C)nc2ncnn2c1SCC(=O)Nc1ccccn1,12 +pos,test,1147,POS-C007685,CCCc1c(NC(=O)N[C@@H](CCC)C(N)=O)cnn1-c1cc(C)ccn1,[M+H]+,235526,235528,359.219,150,20.0,CCCc1c(NC(=O)N[C@@H](CCC)C(N)=O)cnn1-c1nccc(C)c1,7 +pos,test,1148,POS-C007688,CCCc1cc(-c2nc(-c3ccc(C)cc3)cs2)ccn1,[M+H]+,211255,211257,295.12635,20,20.0,CCCc1nccc(-c2nc(-c3ccc(C)cc3)cs2)c1,11 +pos,test,1149,POS-C007690,CCCc1cc(-c2nc(CC(=O)N[C@H](C(=O)O)C(C)C)cs2)ccn1,[M+H]+,228620,228622,362.15329,7,20.0,CCCc1nccc(-c2nc(CC(=O)N[C@H](C(=O)O)C(C)C)cs2)c1,7 +pos,test,1150,POS-C007697,CCCc1cc(=O)nc(-n2nc(C)cc2NC(=O)CCc2ccc(OC)cc2)[nH]1,[M+H]+,320655,320657,396.20302,104,20.0,CCCc1cc(=O)nc(-n2nc(C)cc2NC(=O)CCc2ccc(OC)cc2)[nH]1,4 +pos,test,1151,POS-C007698,CCCc1cc(=O)nc(-n2nc(C)cc2NC(=O)c2ccccc2Br)[nH]1,[M+H]+,472542,472544,416.07166,9,30.0,CCCc1cc(=O)nc(-n2nc(C)cc2NC(=O)c2ccccc2Br)[nH]1,7 +pos,test,1152,POS-C007703,CCCc1cc(=O)nc(SCc2nc3ccccc3n2C)[nH]1,[M+H]+,518123,518125,315.12741,14,20.0,CCCc1cc(=O)nc(SCc2nc3ccccc3n2C)[nH]1,15 +pos,test,1153,POS-C007712,CCCc1cc(=O)oc2c(CN[C@H](CC(C)C)C(=O)O)c(O)ccc12,[M+H]+,267989,267991,348.18055,150,20.0,CCCc1cc(=O)oc2c1ccc(O)c2CN[C@H](CC(C)C)C(=O)O,4 +pos,test,1154,POS-C007714,CCCc1cc(=O)oc2cc(C)cc(OCC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)c12,[M+H]+,385274,385276,463.18636,63,30.0,CCCc1cc(=O)oc2c1c(OCC(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)O)cc(C)c2,7 +pos,test,1155,POS-C007722,CCCc1cc(C(=O)N2CCC(n3cc(C(=O)O)cn3)CC2)n[nH]1,[M+H]+,146746,146748,332.17172,31,60.0,CCCc1cc(C(=O)N2CCC(n3cc(C(=O)O)cn3)CC2)n[nH]1,4 +pos,test,1156,POS-C007730,CCCc1cc(C(N)=S)ccn1,[M+H]+,441468,441470,181.07939,30,45.0,CCCc1nccc(C(N)=S)c1,12 +pos,test,1157,POS-C007733,CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccnc(N3CCN(C)CC3)c2)cc2c1cnn2C(C)C,[M+H]+,409332,409334,542.3238,26,60.0,CCCc1c(CNC(=O)c2c3cnn(C(C)C)c3cc(-c3cc(N4CCN(C)CC4)ncc3)c2)c(=O)[nH]c(C)c1,4 +pos,test,1158,POS-C007735,CCCc1cc(N2CCN(C(=O)C(C)Oc3ccccc3)CC2)nc2nnc(C)n12,[M+H]+,343599,343601,409.23465,150,20.0,CCCc1cc(N2CCN(C(=O)C(C)Oc3ccccc3)CC2)nc2nnc(C)n12,7 +pos,test,1159,POS-C007762,CCCc1ccc(OCC(O)CN2CCCCC2)cc1,[M+H]+,196815,196817,278.21146,19,60.0,CCCc1ccc(OCC(O)CN2CCCCC2)cc1,7 +pos,test,1160,POS-C007768,CCCc1cnc2c(c1SC1CCCC1)c(=O)n(C)c(=O)n2C,[M+H]+,189872,189874,334.15837,150,20.0,CCCc1cnc2c(c1SC1CCCC1)c(=O)n(C)c(=O)n2C,4 +pos,test,1161,POS-C007769,CCCc1cnc2c(c1SCC(=O)NCc1ccccc1Cl)c(=O)n(C)c(=O)n2C,[M+H]+,315169,315171,447.12521,10,30.0,CCCc1cnc2c(c1SCC(=O)NCc1ccccc1Cl)c(=O)n(C)c(=O)n2C,4 +pos,test,1162,POS-C007778,CCCc1nc(-c2noc(CC(C)c3ccccc3OC)n2)co1,[M+H]+,221018,221020,328.16557,30,30.0,CCCc1nc(-c2noc(CC(C)c3ccccc3OC)n2)co1,7 +pos,test,1163,POS-C007783,CCCc1nc(C(=O)NC[C@@H]2CC(=O)N(C(C)(C)C)[C@H]2c2cnn(C)c2)co1,[M+H]+,300410,300412,388.23432,4,20.0,CCCc1nc(C(=O)NC[C@@H]2CC(=O)N(C(C)(C)C)[C@H]2c2cn(C)nc2)co1,7 +pos,test,1164,POS-C007790,CCCc1nc(C)c2c(n1)N(CCN1CCCC1)C(=O)CC2,[M+H]+,195766,195768,303.21794,29,20.0,CCCc1nc(C)c2CCC(=O)N(CCN3CCCC3)c2n1,4 +pos,test,1165,POS-C007791,CCCc1nc(C)cc(N2C[C@@H]3c4cccc(OC)c4OC[C@]3(C(=O)O)C2)n1,[M+H]+,320099,320101,384.19178,101,60.0,CCCc1nc(C)cc(N2C[C@@H]3c4c(OC[C@]3(C(=O)O)C2)c(OC)ccc4)n1,4 +pos,test,1166,POS-C007811,CCCc1nnc(-c2cc3ccccc3n2CC(=O)Nc2ccc3c(c2)OCCO3)o1,[M+H]+,491927,491929,419.17138,96,20.0,CCCc1nnc(-c2cc3ccccc3n2CC(=O)Nc2ccc3c(c2)OCCO3)o1,7 +pos,test,1167,POS-C007816,CCCc1nnc(NC(=O)c2ccccc2OC)s1,[M+H]+,43495,43497,278.09577,21,30.0,CCCc1nnc(NC(=O)c2ccccc2OC)s1,7 +pos,test,1168,POS-C007818,CCCc1nnc(NC(=O)c2oc3cc(C)c(C)cc3c2C)s1,[M+H]+,524121,524123,330.12707,4,20.0,CCCc1nnc(NC(=O)c2oc3cc(C)c(C)cc3c2C)s1,4 +pos,test,1169,POS-C007832,CCCc1noc(-c2cccnc2N2CCCN(C(=O)c3cccs3)CC2)n1,[M+H]+,290634,290636,398.16452,27,30.0,CCCc1noc(-c2cccnc2N2CCCN(C(=O)c3cccs3)CC2)n1,7 +pos,test,1170,POS-C007835,CCCc1nsc(NC2CCc3ccccc3NC2=O)n1,[M+H]+,101147,101149,303.12741,41,20.0,CCCc1nsc(NC2CCc3ccccc3NC2=O)n1,4 +pos,test,1171,POS-C007837,CCCc1occc1C(=O)N1CCC(N2CCCNC2=O)CC1,[M+H]+,194502,194504,320.19687,12,20.0,CCCc1c(C(=O)N2CCC(N3CCCNC3=O)CC2)cco1,15 +pos,test,1172,POS-C007851,CCCn1c(C(C)NC(=O)c2ccc(OC)c(OC)c2)nc2ccccc21,[M+H]+,542876,542878,368.19687,8,30.0,CCCn1c(C(C)NC(=O)c2ccc(OC)c(OC)c2)nc2ccccc21,7 +pos,test,1173,POS-C007854,CCCn1c(CCNC(=O)c2ccccc2OC)nc2ccccc21,[M+H]+,289620,289622,338.1863,25,45.0,CCCn1c(CCNC(=O)c2ccccc2OC)nc2ccccc21,7 +pos,test,1174,POS-C007858,CCCn1c(CNCC2(O)CCCCC2)nc2ccccc21,[M+H]+,531926,531928,302.22269,23,20.0,CCCn1c(CNCC2(O)CCCCC2)nc2ccccc21,7 +pos,test,1175,POS-C007873,CCCn1cc(SCC(=O)NCC2CCCO2)c2ccccc21,[M+H]+,531432,531434,333.16312,33,30.0,CCCn1cc(SCC(=O)NCC2CCCO2)c2ccccc21,7 +pos,test,1176,POS-C007879,CCCn1ccc2sc(C)c(C(=O)NCCOC)c2c1=O,[M+H]+,459587,459589,309.12674,26,20.0,CCCn1ccc2sc(C)c(C(=O)NCCOC)c2c1=O,7 +pos,test,1177,POS-C007886,CCCn1cnc2cc(CNS(=O)(=O)c3ccc(F)cc3)ccc21,[M+H]+,171024,171026,348.11765,19,45.0,CCCn1cnc2cc(CNS(=O)(=O)c3ccc(F)cc3)ccc21,7 +pos,test,1178,POS-C007906,CCCn1nnc(NCc2cc(Cl)cc(Cl)c2OC)n1,[M+H]+,27343,27345,316.07264,18,20.0,CCCn1nnc(NCc2cc(Cl)cc(Cl)c2OC)n1,7 +pos,test,1179,POS-C007923,CCN(C(=O)Cc1ccc(-c2ccccc2)cc1)c1ccccc1,[M+H]+,545045,545047,316.16959,28,60.0,CCN(C(=O)Cc1ccc(-c2ccccc2)cc1)c1ccccc1,7 +pos,test,1180,POS-C007924,CCN(C(=O)Cc1ccccc1)c1nc(-c2ccc(C)cc2)cs1,[M+H]+,282753,282755,337.13691,13,30.0,CCN(C(=O)Cc1ccccc1)c1nc(-c2ccc(C)cc2)cs1,4 +pos,test,1181,POS-C007932,CCN(C(=O)Nc1c(C)nn(CC)c1C)C1CC1,[M+H]+,52935,52937,251.18664,6,60.0,CCN(C(=O)Nc1c(C)n(CC)nc1C)C1CC1,7 +pos,test,1182,POS-C007933,CCN(C(=O)c1c(O)c2c(Cl)cccc2n(C)c1=O)c1ccccc1,[M+H]+,242821,242823,357.10005,15,20.0,CCN(C(=O)c1c(O)c2c(cccc2Cl)n(C)c1=O)c1ccccc1,7 +pos,test,1183,POS-C007936,CCN(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CCN(CC3CCC(NS(=O)(=O)CC)CC3)CC2)C1)C(C)C,[M+H]+,554462,554464,631.34363,39,60.0,CCN(C(=O)c1c(Oc2cncnc2N2CC3(CCN(CC4CCC(NS(=O)(=O)CC)CC4)CC3)C2)ccc(F)c1)C(C)C,3 +pos,test,1184,POS-C007941,CCN(C(=O)c1ccc2cccnc2c1)C1CCOC1,[M+H]+,134485,134487,271.1441,35,45.0,CCN(C(=O)c1ccc2cccnc2c1)C1CCOC1,7 +pos,test,1185,POS-C007950,CCN(C(=O)c1cnc2scc(C)n2c1=O)c1ccccc1,[M+H]+,124161,124163,314.09577,20,20.0,CCN(C(=O)c1cnc2scc(C)n2c1=O)c1ccccc1,7 +pos,test,1186,POS-C007951,CCN(C(=O)c1cnn(-c2ccccn2)c1N)C1CCS(=O)(=O)C1,[M+H]+,104173,104175,350.12814,12,20.0,CCN(C(=O)c1c(N)n(-c2ccccn2)nc1)C1CCS(=O)(=O)C1,4 +pos,test,1187,POS-C007957,CCN(C(C)=O)c1ccc(NC(=O)NC2CC2)cn1,[M+H]+,49275,49277,263.15025,14,20.0,CCN(C(C)=O)c1ncc(NC(=O)NC2CC2)cc1,7 +pos,test,1188,POS-C007959,CCN(C)C(=O)CS(=O)(=O)Cc1ccc(Br)cc1,[M+H]+,450423,450425,334.0107,11,20.0,CCN(C)C(=O)CS(=O)(=O)Cc1ccc(Br)cc1,4 +pos,test,1189,POS-C007967,CCN(C)c1ccccc1NC(=O)N1CC2(CCOCC2)C1c1ccccc1,[M+H]+,358646,358648,380.23325,19,60.0,CCN(C)c1ccccc1NC(=O)N1CC2(CCOCC2)C1c1ccccc1,7 +pos,test,1190,POS-C007976,CCN(CC(=O)N(C)C)C(=O)c1ccc(=O)n(Cc2ccccc2Cl)c1,[M+H]+,258076,258078,376.14225,43,20.0,CCN(CC(=O)N(C)C)C(=O)c1cn(Cc2ccccc2Cl)c(=O)cc1,4 +pos,test,1191,POS-C007978,CCN(CC(=O)O)C(=O)Cc1ccc2c(c1)CCC2,[M+H]+,104571,104573,262.14377,65,20.0,CCN(CC(=O)O)C(=O)Cc1cc2c(cc1)CCC2,4 +pos,test,1192,POS-C007987,CCN(CC)C(=O)C(c1ccccc1)N1CCN(c2ccc(NC(=O)c3ccccc3-c3cccnc3)cc2F)CC1,[M+H]+,413840,413842,566.29258,66,20.0,CCN(CC)C(=O)C(c1ccccc1)N1CCN(c2c(F)cc(NC(=O)c3ccccc3-c3cnccc3)cc2)CC1,4 +pos,test,1193,POS-C007989,CCN(CC)C(=O)C1C=C(c2ccccc2)C=CN=C1N(CC)CC,[M+H]+,325060,325062,340.23834,36,20.0,CCN(CC)C(=O)C1C=C(c2ccccc2)C=CN=C1N(CC)CC,15 +pos,test,1194,POS-C008001,CCN(CC)C(=O)CN1CCN(c2nccn2CC)CC1,[M+H]+,515351,515353,294.22884,18,45.0,CCN(CC)C(=O)CN1CCN(c2nccn2CC)CC1,7 +pos,test,1195,POS-C008002,CCN(CC)C(=O)COC(=O)/C=C/C(=O)OC,[M+H]+,18363,18365,244.11795,62,20.0,CCN(CC)C(=O)COC(=O)/C=C/C(=O)OC,4 +pos,test,1196,POS-C008007,CCN(CC)C(=O)CSc1nc2ccsc2c(=O)n1CCc1cccs1,[M+H]+,220999,221001,408.08687,11,20.0,CCN(CC)C(=O)CSc1nc2ccsc2c(=O)n1CCc1cccs1,7 +pos,test,1197,POS-C008031,CCN(CC)C(=O)c1ccc(CNC(=O)N2CC(C)(C)C2c2ccccc2)cc1,[M+H]+,371029,371031,394.2489,8,30.0,CCN(CC)C(=O)c1ccc(CNC(=O)N2CC(C)(C)C2c2ccccc2)cc1,7 +pos,test,1198,POS-C008033,CCN(CC)C(=O)c1ccc(NCc2cnc3ccnn3c2)cc1,[M+H]+,221920,221922,324.18189,48,60.0,CCN(CC)C(=O)c1ccc(NCc2cn3nccc3nc2)cc1,4 +pos,test,1199,POS-C008045,CCN(CC)C(=O)c1nc(N2CCCCC2)c2c(C)cc(C)nc2n1,[M+H]+,270589,270591,342.22884,14,20.0,CCN(CC)C(=O)c1nc(N2CCCCC2)c2c(C)cc(C)nc2n1,5 +pos,test,1200,POS-C008047,CCN(CC)C(=O)c1sc(NC(=O)C2c3ccccc3Oc3ccccc32)c(C(N)=O)c1C,[M+H]+,376738,376740,464.16385,16,20.0,CCN(CC)C(=O)c1c(C)c(C(N)=O)c(NC(=O)C2c3ccccc3Oc3ccccc32)s1,4 +pos,test,1201,POS-C008051,CCN(CC)C(C)CNS(=O)(=O)c1ccc2c(c1)OCO2,[M+H]+,77919,77921,315.1373,9,20.0,CCN(CC)C(C)CNS(=O)(=O)c1ccc2c(c1)OCO2,7 +pos,test,1202,POS-C008057,CCN(CC)CC(=O)N1N=C(c2cccs2)CC1c1ccco1,[M+H]+,525586,525588,332.14272,10,60.0,CCN(CC)CC(=O)N1N=C(c2cccs2)CC1c1ccco1,11 +pos,test,1203,POS-C008080,CCN(CC)CCCNC(=O)c1cnc2c3c(cccc13)-c1ccccc1C2=O,[M+H]+,548951,548953,388.20195,35,20.0,CCN(CC)CCCNC(=O)c1c2cccc3-c4ccccc4C(=O)c(c32)nc1,4 +pos,test,1204,POS-C008086,CCN(CC)CCN(C(=O)CN1C(=O)CCC1=O)c1nc2cc3c(cc2s1)OCO3,[M+H]+,293438,293440,433.15402,28,60.0,CCN(CC)CCN(C(=O)CN1C(=O)CCC1=O)c1nc2cc3c(cc2s1)OCO3,7 +pos,test,1205,POS-C008094,CCN(CC)CCNC(=O)c1cc(C#N)c(Cl)cc1OC,[M+H]+,105183,105185,310.13168,46,20.0,CCN(CC)CCNC(=O)c1c(OC)cc(Cl)c(C#N)c1,7 +pos,test,1206,POS-C008114,CCN(CC)CCOC(=O)C1(c2ccc(OC)c(OC)c2)CCCC1,[M+H]+,541017,541019,350.23258,20,30.0,CCN(CC)CCOC(=O)C1(c2cc(OC)c(OC)cc2)CCCC1,15 +pos,test,1207,POS-C008116,CCN(CC)CCOC(=O)CC1(C)Sc2ccccc2NC1=O,[M+H]+,192747,192749,337.15804,15,20.0,CCN(CC)CCOC(=O)CC1(C)Sc2ccccc2NC1=O,15 +pos,test,1208,POS-C008117,CCN(CC)CCOC(=O)c1ccc(N)cc1Cl,[M+H]+,49837,49839,271.12078,10,20.0,CCN(CC)CCOC(=O)c1c(Cl)cc(N)cc1,15 +pos,test,1209,POS-C008123,CCN(CC)CCOc1ccc(Nc2nc(-c3ccccc3NC(=O)CCN3CCN(C)CC3)nc3ccccc23)cc1,[M+H]+,414177,414179,582.3551,4,20.0,CCN(CC)CCOc1ccc(Nc2nc(-c3ccccc3NC(=O)CCN3CCN(C)CC3)nc3ccccc23)cc1,4 +pos,test,1210,POS-C008129,CCN(CC)CCn1c(=O)c(Cc2ccc(OC)cc2)nc2ccccc21,[M+H]+,546113,546115,366.2176,14,20.0,CCN(CC)CCn1c(=O)c(Cc2ccc(OC)cc2)nc2ccccc21,7 +pos,test,1211,POS-C008137,CCN(CC)Cc1ccc(C(=O)NC2Cc3ccccc3C2)o1,[M+H]+,263901,263903,313.19105,17,30.0,CCN(CC)Cc1ccc(C(=O)NC2Cc3ccccc3C2)o1,7 +pos,test,1212,POS-C008140,CCN(CC)Cc1ccc2cc(COC(=O)Nc3ccc(C(=O)NO)cc3)ccc2c1,[M+H]+,368118,368120,422.20743,6,30.0,CCN(CC)Cc1cc2c(cc1)cc(COC(=O)Nc1ccc(C(=O)NO)cc1)cc2,7 +pos,test,1213,POS-C008154,CCN(CC)S(=O)(=O)c1ccc(CNC(=O)C2(O)CCc3ccccc3C2)cc1,[M+H]+,343129,343131,417.18425,29,30.0,CCN(CC)S(=O)(=O)c1ccc(CNC(=O)C2(O)CCc3ccccc3C2)cc1,4 +pos,test,1214,POS-C008157,CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCC(C)CC3)c2)cc1,[M+H]+,359693,359695,494.17779,6,15.0,CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCC(C)CC3)c2)cc1,7 +pos,test,1215,POS-C008162,CCN(CC)S(=O)(=O)c1cccc(-c2csc(-c3ccccc3)n2)c1,[M+H]+,252457,252459,373.1039,14,20.0,CCN(CC)S(=O)(=O)c1cccc(-c2csc(-c3ccccc3)n2)c1,7 +pos,test,1216,POS-C008165,CCN(CC)c1cc(C)nc2nc(CN3CCN(C)CC3)nn12,[M+H]+,154740,154742,318.24007,12,60.0,CCN(CC)c1cc(C)nc2nc(CN3CCN(C)CC3)nn12,4 +pos,test,1217,POS-C008167,CCN(CC)c1cc(CCC(=O)NCCN(C)C2CCCCC2)ccn1,[M+H]+,327448,327450,361.29619,20,20.0,CCN(CC)c1nccc(CCC(=O)NCCN(C)C2CCCCC2)c1,7 +pos,test,1218,POS-C008178,CCN(CC)c1ccc(/C=N/n2c(C)cc(C)c(C#N)c2=O)cc1,[M+H]+,259713,259715,323.18664,63,60.0,CCN(CC)c1ccc(/C=N/n2c(C)cc(C)c(C#N)c2=O)cc1,7 +pos,test,1219,POS-C008182,CCN(CC)c1ccc(C=NNC(=S)Nc2cccc(C)c2)cc1,[M+H]+,265906,265908,341.17944,123,20.0,CCN(CC)c1ccc(C=NNC(=S)Nc2cccc(C)c2)cc1,7 +pos,test,1220,POS-C008188,CCN(CC)c1ccc(NC(=O)CCCc2ccccc2)c(C)c1,[M+H]+,323987,323989,325.22744,14,60.0,CCN(CC)c1ccc(NC(=O)CCCc2ccccc2)c(C)c1,4 +pos,test,1221,POS-C008220,CCN(CCCC(=O)c1ccc(F)cc1)CCc1ccccc1,[M+H]+,292131,292133,314.19147,19,60.0,CCN(CCCC(=O)c1ccc(F)cc1)CCc1ccccc1,7 +pos,test,1222,POS-C008222,CCN(CCCNC(=O)CCc1nnc2ccc(-c3ccccc3)nn12)c1ccccc1,[M+H]+,379118,379120,429.23974,150,20.0,CCN(CCCNC(=O)CCc1nnc2ccc(-c3ccccc3)nn12)c1ccccc1,7 +pos,test,1223,POS-C008223,CCN(CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2c1)CCOP(=O)(O)O,[M+H]+,387873,387875,588.21302,8,20.0,CCN(CCCOc1cc2c(cc1)c(Nc1n[nH]c(CC(=O)Nc3cc(F)ccc3)c1)ncn2)CCOP(=O)(O)O,7 +pos,test,1224,POS-C008240,CCN(CCO)c1ncnc2c1ncn2CC(O)CO,[M+H]+,32249,32251,282.15607,15,20.0,CCN(CCO)c1c2ncn(CC(O)CO)c2ncn1,4 +pos,test,1225,POS-C008243,CCN(Cc1c(F)cccc1F)C(=O)C1CCCN1C(=O)C(C)C,[M+H]+,230255,230257,339.18786,27,15.0,CCN(Cc1c(F)cccc1F)C(=O)C1CCCN1C(=O)C(C)C,4 +pos,test,1226,POS-C008251,CCN(Cc1cccc(S(=O)(=O)[O-])c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)O)c3)C=C2)c2ccccc2S(=O)(=O)O)cc1,[M+H]+,499255,499257,749.16557,23,45.0,CCN(Cc1cc(S(=O)(=O)[O-])ccc1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cc(S(=O)(=O)O)ccc3)C=C2)c2ccccc2S(=O)(=O)O)cc1,5 +pos,test,1227,POS-C008254,CCN(Cc1ccccc1)C(=O)c1cn(-c2ccccc2Cl)nn1,[M+H]+,205815,205817,341.11636,45,20.0,CCN(Cc1ccccc1)C(=O)c1cn(-c2ccccc2Cl)nn1,7 +pos,test,1228,POS-C008265,CCN(c1cc(Br)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1,[M+H]+,547917,547919,476.15433,10,60.0,CCN(c1cc(Br)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1,4 +pos,test,1229,POS-C008282,CCN1C(=O)C2(C(=C(O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CC2CCCO2)c2ccccc21,[M+H]+,391703,391705,491.18128,147,20.0,CCN1C(=O)C2(C(=C(O)c3cc4c(cc3)OCCO4)C(=O)C(=O)N2CC2CCCO2)c2ccccc21,7 +pos,test,1230,POS-C008290,CCN1C(=O)CCc2cc(NC(=O)CCCc3ccccc3)ccc21,[M+H]+,317536,317538,337.19105,8,20.0,CCN1C(=O)CCc2cc(NC(=O)CCCc3ccccc3)ccc21,7 +pos,test,1231,POS-C008294,CCN1C(=O)CCc2cc(NS(=O)(=O)c3ccc(C4CCCCC4)cc3)ccc21,[M+H]+,357695,357697,413.18934,5,60.0,CCN1C(=O)CCc2cc(NS(=O)(=O)c3ccc(C4CCCCC4)cc3)ccc21,3 +pos,test,1232,POS-C008299,CCN1C(=O)COc2ccc(-c3nc(NC(=O)CCc4ccccc4)sc3C)cc21,[M+H]+,352371,352373,422.15329,4,20.0,CCN1C(=O)COc2ccc(-c3nc(NC(=O)CCc4ccccc4)sc3C)cc21,4 +pos,test,1233,POS-C008301,CCN1C(=O)C[C@H](C(=O)O)[C@H]1c1cccnc1,[M+H]+,450003,450005,235.10772,21,20.0,CCN1C(=O)C[C@H](C(=O)O)[C@H]1c1cnccc1,7 +pos,test,1234,POS-C008314,CCN1C(=O)c2cc(S(=O)(=O)NCc3cccc(C)c3)ccc2Oc2cccnc21,[M+H]+,332942,332944,424.13255,12,20.0,CCN1C(=O)c2cc(S(=O)(=O)NCc3cccc(C)c3)ccc2Oc2cccnc21,7 +pos,test,1235,POS-C008315,CCN1C(=O)c2cc(S(=O)(=O)Nc3cc(F)ccc3F)ccc2Oc2cccnc21,[M+H]+,274471,274473,432.08241,26,20.0,CCN1C(=O)c2cc(S(=O)(=O)Nc3cc(F)ccc3F)ccc2Oc2cccnc21,4 +pos,test,1236,POS-C008323,CCN1C(=O)c2cccnc2Sc2cc(CNC(=O)c3ccc(NC(C)=O)cc3)ccc21,[M+H]+,363995,363997,447.14854,5,30.0,CCN1C(=O)c2cccnc2Sc2cc(CNC(=O)c3ccc(NC(C)=O)cc3)ccc21,7 +pos,test,1237,POS-C008326,CCN1C(C(=O)N2CCOCC2)=C(OCc2ccccc2)c2ccccc2S1(=O)=O,[M+H]+,490375,490377,429.14787,12,15.0,CCN1C(C(=O)N2CCOCC2)=C(OCc2ccccc2)c2ccccc2S1(=O)=O,7 +pos,test,1238,POS-C008334,CCN1CC2(COC)C(O)CC(OC)C34C5CC6(O)C(OC)CC(O)(C5C6OC(=O)c5ccc(OC)cc5)C(C(OC)C23)C14,[M+H]+,413410,413412,618.32727,80,60.0,CCN1CC2(COC)C(O)CC(OC)C34C5CC6(O)C(OC)CC(O)(C5C6OC(=O)c5ccc(OC)cc5)C(C(OC)C23)C14,5 +pos,test,1239,POS-C008351,CCN1CCCC(CNC(=O)c2ccn(C)n2)C1,[M+H]+,52945,52947,251.18664,26,60.0,CCN1CCCC(CNC(=O)c2nn(C)cc2)C1,7 +pos,test,1240,POS-C008363,CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC,[M+H]+,196583,196585,370.1795,7,45.0,CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC,15 +pos,test,1241,POS-C008370,CCN1CCCC1CNCc1cccc(Oc2ncccn2)c1,[M+H]+,476182,476184,313.20229,17,60.0,CCN1CCCC1CNCc1cccc(Oc2ncccn2)c1,7 +pos,test,1242,POS-C008372,CCN1CCCC1CNS(=O)(=O)c1ccccc1-c1nc(-c2ccc(C)cc2)no1,[M+H]+,341255,341257,427.17984,21,60.0,CCN1CCCC1CNS(=O)(=O)c1ccccc1-c1nc(-c2ccc(C)cc2)no1,4 +pos,test,1243,POS-C008393,CCN1CCN(C(=O)NCCc2ccc(O)cc2)CC1,[M+H]+,112316,112318,278.1863,41,20.0,CCN1CCN(C(=O)NCCc2ccc(O)cc2)CC1,4 +pos,test,1244,POS-C008396,CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c2ccccc2)C(=O)C1=O,[M+H]+,357245,357247,518.1704,16,60.0,CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c2ccccc2)C(=O)C1=O,12 +pos,test,1245,POS-C008397,CCN1CCN(C(=O)c2cc3cc(Br)ccc3oc2=O)CC1,[M+H]+,129311,129313,365.04953,48,45.0,CCN1CCN(C(=O)c2cc3c(ccc(Br)c3)oc2=O)CC1,4 +pos,test,1246,POS-C008401,CCN1CCN(C(=O)c2ccccc2I)CC1,[M+H]+,46826,46828,345.04584,32,30.0,CCN1CCN(C(=O)c2ccccc2I)CC1,7 +pos,test,1247,POS-C008406,CCN1CCN(C(c2ccccc2)c2sc3ncnn3c2O)CC1,[M+H]+,184912,184914,344.15396,77,20.0,CCN1CCN(C(c2ccccc2)c2sc3ncnn3c2O)CC1,7 +pos,test,1248,POS-C008410,CCN1CCN(C2CCN(C(=O)Cc3cncs3)C2)CC1,[M+H]+,113987,113989,309.17436,97,60.0,CCN1CCN(C2CCN(C(=O)Cc3cncs3)C2)CC1,7 +pos,test,1249,POS-C008421,CCN1CCN(CCNC(=O)C2CCc3sc(C(=O)N4CCC(C)CC4)cc3C2)CC1,[M+H]+,549945,549947,447.27882,4,20.0,CCN1CCN(CCNC(=O)C2CCc3sc(C(=O)N4CCC(C)CC4)cc3C2)CC1,6 +pos,test,1250,POS-C008423,CCN1CCN(CCNC(=O)c2cccc(-c3ccc(N4CCCCCC4)nc3)c2)CC1,[M+H]+,389449,389451,436.30709,8,20.0,CCN1CCN(CCNC(=O)c2cccc(-c3ccc(N4CCCCCC4)nc3)c2)CC1,4 +pos,test,1251,POS-C008426,CCN1CCN(Cc2ccc(C(=O)O)cc2C(F)(F)F)CC1,[M+H]+,102255,102257,317.14714,26,45.0,CCN1CCN(Cc2ccc(C(=O)O)cc2C(F)(F)F)CC1,7 +pos,test,1252,POS-C008430,CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(NC(=O)c4cncc(-c5cccs5)c4)c3)cc2C(F)(F)F)CC1,[M+H]+,410415,410417,608.23016,17,30.0,CCN1CCN(Cc2c(C(F)(F)F)cc(NC(=O)c3cc(NC(=O)c4cncc(-c5cccs5)c4)c(C)cc3)cc2)CC1,4 +pos,test,1253,POS-C008437,CCN1CCN(Cc2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)CC1C,[M+H]+,265986,265988,353.20844,99,20.0,CCN1CCN(Cc2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)CC1C,6 +pos,test,1254,POS-C008438,CCN1CCN(S(=O)(=O)c2ccc(N3CCCC3=O)cc2)CC1,[M+H]+,150958,150960,338.15329,24,45.0,CCN1CCN(S(=O)(=O)c2ccc(N3CCCC3=O)cc2)CC1,7 +pos,test,1255,POS-C008446,CCN1CCN(c2ccc(C(=O)O)cc2)CC1,[M+H]+,48751,48753,235.1441,124,60.0,CCN1CCN(c2ccc(C(=O)O)cc2)CC1,7 +pos,test,1256,POS-C008448,CCN1CCN(c2ccc(C(=O)OC)cc2NC(=O)c2cc3ccccc3o2)CC1,[M+H]+,354965,354967,408.19178,38,60.0,CCN1CCN(c2ccc(C(=O)OC)cc2NC(=O)c2cc3ccccc3o2)CC1,7 +pos,test,1257,POS-C008466,CCN1CCc2nc(NC(=O)c3ccc(C(=O)OC)cc3)sc2C1,[M+H]+,176246,176248,346.12199,58,20.0,CCN1CCc2nc(NC(=O)c3ccc(C(=O)OC)cc3)sc2C1,7 +pos,test,1258,POS-C008469,CCN1CCn2c3c(c4cc(Br)ccc42)CCCC31,[M+H]+,136472,136474,319.08044,32,20.0,CCN1CCn2c3c(CCCC31)c1c2ccc(Br)c1,7 +pos,test,1259,POS-C008473,CCN1C[C@]2(COC(=O)c3ccccc3N3C(=O)C[C@H](C)C3=O)CC[C@H](OC)[C@]34C1[C@](O)([C@@H](OC)[C@H]23)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@@H]1[C@H]2OC,[M+H]+,417502,417504,683.35382,53,45.0,CCN1C[C@]2(COC(=O)c3ccccc3N3C(=O)C[C@H](C)C3=O)CC[C@H](OC)[C@]34C1[C@](O)([C@@H](OC)[C@H]23)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@@H]1[C@H]2OC,5 +pos,test,1260,POS-C008474,CCN1C[C@]2(COC)CC[C@H](O)[C@@]34C5C[C@@H]6[C@@H](OC)C[C@@](O)(C5[C@H]6OC)[C@@](O)([C@@H](OC)C23)[C@@H]14,[M+H]+,382878,382880,468.29558,24,60.0,CCN1C[C@]2(COC)CC[C@H](O)[C@@]34C5C[C@@H]6[C@@H](OC)C[C@@](O)(C5[C@H]6OC)[C@@](O)([C@@H](OC)C23)[C@@H]14,5 +pos,test,1261,POS-C008479,CCN1C[C@]2(COC)[C@H](O)C[C@H](OC)[C@]34C1[C@H]([C@H](OC)[C@H]23)[C@@]1(OC(C)=O)C[C@H](OC)[C@@]2(O)C[C@@H]4[C@@H]1[C@H]2OC(=O)c1ccc(OC)cc1,[M+H]+,415434,415436,660.33784,42,60.0,CCN1C[C@]2(COC)[C@H](O)C[C@H](OC)[C@]34C1[C@H]([C@H](OC)[C@H]23)[C@@]1(OC(C)=O)C[C@H](OC)[C@@]2(O)C[C@@H]4[C@@H]1[C@H]2OC(=O)c1ccc(OC)cc1,7 +pos,test,1262,POS-C008492,CCN=c1cc2oc3cc(NCC)c(C)cc3c(-c3ccccc3C(=O)OCC)c-2cc1C,[M+H]+,553000,553002,443.23292,5,20.0,CCN=c1cc2oc3c(cc(C)c(NCC)c3)c(-c3ccccc3C(=O)OCC)c-2cc1C,3 +pos,test,1263,POS-C008496,CCNC(=O)C1(CNC(=O)NCc2cnccc2C(F)(F)F)CCC1,[M+H]+,145052,145054,359.16894,36,15.0,CCNC(=O)C1(CNC(=O)NCc2cnccc2C(F)(F)F)CCC1,7 +pos,test,1264,POS-C008503,CCNC(=O)CCC(=O)N1CC(n2cc(-c3ccccc3)nn2)C1,[M+H]+,184639,184641,328.1768,11,15.0,CCNC(=O)CCC(=O)N1CC(n2cc(-c3ccccc3)nn2)C1,7 +pos,test,1265,POS-C008506,CCNC(=O)CN(C)c1nc(C(F)(F)F)nc2ccccc12,[M+H]+,63485,63487,313.12707,12,45.0,CCNC(=O)CN(C)c1nc(C(F)(F)F)nc2ccccc12,6 +pos,test,1266,POS-C008513,CCNC(=O)CNC(=O)C(NCC(F)(F)F)c1ccc(F)cc1C,[M+H]+,102401,102403,350.14862,25,15.0,CCNC(=O)CNC(=O)C(NCC(F)(F)F)c1c(C)cc(F)cc1,7 +pos,test,1267,POS-C008515,CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc21,[M+H]+,333460,333462,424.15348,7,20.0,CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(ccc(OC)c2)-n2c(C)nnc12,28 +pos,test,1268,POS-C008518,CCNC(=O)N(C)C1CCCN(c2ccccc2)C1,[M+H]+,112196,112198,262.19139,41,60.0,CCNC(=O)N(C)C1CCCN(c2ccccc2)C1,7 +pos,test,1269,POS-C008522,CCNC(=O)N1CCC(c2nc3c(F)cccc3[nH]2)CC1,[M+H]+,459010,459012,291.16156,20,30.0,CCNC(=O)N1CCC(c2nc3c(cccc3F)[nH]2)CC1,7 +pos,test,1270,POS-C008527,CCNC(=O)N1CCCC1c1nc(-c2ccccc2)c(C(C)C)o1,[M+H]+,266763,266765,328.20195,42,60.0,CCNC(=O)N1CCCC1c1nc(-c2ccccc2)c(C(C)C)o1,7 +pos,test,1271,POS-C008539,CCNC(=O)N1CCn2c(nnc2C2CCCC2)C1,[M+H]+,52259,52261,264.18189,110,60.0,CCNC(=O)N1CCn2c(nnc2C2CCCC2)C1,7 +pos,test,1272,POS-C008540,CCNC(=O)N1C[C@@H](c2n[nH]c(C)n2)[C@H](C2CC2)C1,[M+H]+,52270,52272,264.18189,69,60.0,CCNC(=O)N1C[C@@H](c2n[nH]c(C)n2)[C@H](C2CC2)C1,7 +pos,test,1273,POS-C008541,CCNC(=O)NC1(C(=O)O)CCCC1,[M+H]+,559288,559290,201.12337,31,60.0,CCNC(=O)NC1(C(=O)O)CCCC1,7 +pos,test,1274,POS-C008546,CCNC(=O)N[C@H](C)c1ccc(-n2cccn2)c(F)c1,[M+H]+,68442,68444,277.14592,150,20.0,CCNC(=O)N[C@H](C)c1cc(F)c(-n2cccn2)cc1,4 +pos,test,1275,POS-C008550,CCNC(=O)Nc1ccc(OCC(=O)NCc2cc(OC)cc(OC)c2)nc1,[M+H]+,265747,265749,389.18195,18,20.0,CCNC(=O)Nc1cnc(OCC(=O)NCc2cc(OC)cc(OC)c2)cc1,4 +pos,test,1276,POS-C008557,CCNC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2,[M+H]+,554908,554910,519.35812,76,20.0,CCNC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2,5 +pos,test,1277,POS-C008566,CCNC(=O)c1ccc(NC(=O)Cc2ccc(S(N)(=O)=O)s2)cc1,[M+H]+,97029,97031,368.07332,76,20.0,CCNC(=O)c1ccc(NC(=O)Cc2ccc(S(N)(=O)=O)s2)cc1,4 +pos,test,1278,POS-C008568,CCNC(=O)c1ccc(NC(=O)c2cc3c(C(F)(F)F)cc(C)nc3o2)cc1,[M+H]+,241251,241253,392.12165,30,20.0,CCNC(=O)c1ccc(NC(=O)c2cc3c(C(F)(F)F)cc(C)nc3o2)cc1,5 +pos,test,1279,POS-C008581,CCNC(=S)NNc1ncnc2scc(-c3ccccc3)c12,[M+H]+,457092,457094,330.08416,76,20.0,CCNC(=S)NNc1ncnc2scc(-c3ccccc3)c12,7 +pos,test,1280,POS-C008588,CCNCCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C,[M+H]+,289109,289111,371.18778,6,30.0,CCNCCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3c2cc(F)cc3)c1C,6 +pos,test,1281,POS-C008591,CCNCCS(=O)(=O)NCC1(c2ccccc2)SC(NC(=O)C(C)(C)C)=NN1C(=O)C(C)(C)C,[M+H]+,361168,361170,512.23597,96,20.0,CCNCCS(=O)(=O)NCC1(c2ccccc2)SC(NC(=O)C(C)(C)C)=NN1C(=O)C(C)(C)C,7 +pos,test,1282,POS-C008617,CCNc1cc(C)nc(N2CCN(CC(=O)N3CCCC3)CC2)n1,[M+H]+,197343,197345,333.23974,18,60.0,CCNc1cc(C)nc(N2CCN(CC(=O)N3CCCC3)CC2)n1,7 +pos,test,1283,POS-C008625,CCNc1cc(N2CCC(CCC(=O)NCc3ccc(OC)cc3)CC2)ncn1,[M+H]+,345888,345890,398.25505,13,60.0,CCNc1cc(N2CCC(CCC(=O)NCc3ccc(OC)cc3)CC2)ncn1,7 +pos,test,1284,POS-C008626,CCNc1cc(N2CCCC(CCC(=O)N(C)CCc3ccccn3)C2)ncn1,[M+H]+,346208,346210,397.27104,9,20.0,CCNc1cc(N2CCCC(CCC(=O)N(C)CCc3ccccn3)C2)ncn1,4 +pos,test,1285,POS-C008632,CCNc1ccnc(N2CCN(CCc3ccccc3)CC2)n1,[M+H]+,233487,233489,312.21827,113,20.0,CCNc1ccnc(N2CCN(CCc3ccccc3)CC2)n1,7 +pos,test,1286,POS-C008633,CCNc1ccnc(N2CCN(Cc3ccc(F)c(F)c3)CC2)n1,[M+H]+,182454,182456,334.18378,38,60.0,CCNc1ccnc(N2CCN(Cc3ccc(F)c(F)c3)CC2)n1,8 +pos,test,1287,POS-C008639,CCNc1cncc(C(=O)O)n1,[M+H]+,434355,434357,168.07675,84,60.0,CCNc1nc(C(=O)O)cnc1,7 +pos,test,1288,POS-C008641,CCNc1nc(C(=O)N2CCN(c3nc(CC)ns3)CC2)cs1,[M+H]+,76300,76302,353.12128,40,20.0,CCNc1nc(C(=O)N2CCN(c3nc(CC)ns3)CC2)cs1,7 +pos,test,1289,POS-C008643,CCNc1nc(C(N)=O)c(NC(=O)c2cc(-c3ccc(F)cc3)n(C)c2C)s1,[M+H]+,252036,252038,402.13945,150,20.0,CCNc1nc(C(N)=O)c(NC(=O)c2c(C)n(C)c(-c3ccc(F)cc3)c2)s1,4 +pos,test,1290,POS-C008647,CCNc1nc(Cl)nc(NC(C)C)n1,[M+H]+,558674,558676,216.10105,30,20.0,CCNc1nc(NC(C)C)nc(Cl)n1,7 +pos,test,1291,POS-C008651,CCNc1nc(NC(C)(C)C)nc(SC)n1,[M+H]+,5996,5998,242.14339,22,30.0,CCNc1nc(NC(C)(C)C)nc(SC)n1,7 +pos,test,1292,POS-C008652,CCNc1nc(NC(C)C)nc(N(C#N)C(C)C(=O)N(CC)CC)n1,[M+H]+,155089,155091,349.24588,22,60.0,CCNc1nc(NC(C)C)nc(N(C#N)C(C)C(=O)N(CC)CC)n1,7 +pos,test,1293,POS-C008654,CCNc1nc(NCC)n2c(SCC(=O)NC3CCCCC3)nnc2n1,[M+H]+,465241,465243,379.2023,41,60.0,CCNc1nc2nnc(SCC(=O)NC3CCCCC3)n2c(NCC)n1,7 +pos,test,1294,POS-C008656,CCNc1nc(NCC)nc(N(C#N)CCOc2ccccc2)n1,[M+H]+,146991,146993,328.18803,29,20.0,CCNc1nc(NCC)nc(N(C#N)CCOc2ccccc2)n1,7 +pos,test,1295,POS-C008670,CCNc1ncc(S(=O)(=O)N(C)CCOC)cc1C(F)(F)F,[M+H]+,450625,450627,342.10937,68,60.0,CCNc1c(C(F)(F)F)cc(S(=O)(=O)N(C)CCOC)cn1,6 +pos,test,1296,POS-C008673,CCNc1nccc(N2CCN(Cc3cnoc3C)CC2)n1,[M+H]+,111514,111516,303.19279,57,60.0,CCNc1nccc(N2CCN(Cc3cnoc3C)CC2)n1,7 +pos,test,1297,POS-C008682,CCOC(=O)/C=C/C(=O)N(CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OCc1ccccc1,[M+H]+,344762,344764,492.20889,32,20.0,CCOC(=O)/C=C/C(=O)N(CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OCc1ccccc1,7 +pos,test,1298,POS-C008683,CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H](CC(=O)[C@@H](NC(=O)c1cc(C)on1)C(C)C)Cc1ccc(F)cc1,[M+H]+,409314,409316,599.28755,54,60.0,CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H](CC(=O)[C@@H](NC(=O)c1noc(C)c1)C(C)C)Cc1ccc(F)cc1,7 +pos,test,1299,POS-C008689,CCOC(=O)C(C)(C)c1csc(I)n1,[M+H]+,502439,502441,325.97062,5,30.0,CCOC(=O)C(C)(C)c1csc(I)n1,7 +pos,test,1300,POS-C008702,CCOC(=O)C(CCc1ccccc1)N[C@@H](C)C(=O)N1CC2(C[C@H]1C(=O)O)SCCS2,[M+H]+,345066,345068,467.16689,25,30.0,CCOC(=O)C(CCc1ccccc1)N[C@@H](C)C(=O)N1CC2(C[C@H]1C(=O)O)SCCS2,7 +pos,test,1301,POS-C008708,CCOC(=O)C(Cc1ccccc1)Sc1nnc(N)s1,[M+H]+,451677,451679,310.06784,91,20.0,CCOC(=O)C(Cc1ccccc1)Sc1nnc(N)s1,4 +pos,test,1302,POS-C008715,CCOC(=O)C1(Cc2ccccc2)CCCN(C(=O)OC(C)(C)C)C1,[M+H]+,485076,485078,348.21693,20,45.0,CCOC(=O)C1(Cc2ccccc2)CCCN(C(=O)OC(C)(C)C)C1,4 +pos,test,1303,POS-C008724,CCOC(=O)C1=C(C)NC(=S)NC1c1cn(CC)nc1C,[M+H]+,75827,75829,309.13797,64,60.0,CCOC(=O)C1=C(C)NC(=S)NC1c1cn(CC)nc1C,7 +pos,test,1304,POS-C008727,CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccccc1/C=C/C(=O)OC(C)(C)C,[M+H]+,388653,388655,456.23806,11,20.0,CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccccc1/C=C/C(=O)OC(C)(C)C,9 +pos,test,1305,POS-C008728,CCOC(=O)C1=C(C)NC(SC)=NC1c1ccc(N(C)C)cc1,[M+H]+,189802,189804,334.15837,21,30.0,CCOC(=O)C1=C(C)NC(SC)=NC1c1ccc(N(C)C)cc1,4 +pos,test,1306,POS-C008732,CCOC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccc(Cl)cc3)C2)C1c1ccc2c(c1)OCO2,[M+H]+,384012,384014,466.14158,101,20.0,CCOC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccc(Cl)cc3)C2)C1c1cc2c(cc1)OCO2,4 +pos,test,1307,POS-C008763,CCOC(=O)C1CCC(NC(=O)c2cn(C3CCOCC3)nn2)CC1,[M+H]+,196068,196070,351.20268,50,20.0,CCOC(=O)C1CCC(NC(=O)c2cn(C3CCOCC3)nn2)CC1,7 +pos,test,1308,POS-C008766,CCOC(=O)C1CCCN(C(=O)CN2CCN(c3cccc(Cl)c3)C2=O)C1,[M+H]+,263694,263696,394.15281,26,20.0,CCOC(=O)C1CCCN(C(=O)CN2CCN(c3cccc(Cl)c3)C2=O)C1,7 +pos,test,1309,POS-C008768,CCOC(=O)C1CCCN(C(=O)OCc2ccccc2)C1,[M+H]+,147439,147441,292.15433,32,20.0,CCOC(=O)C1CCCN(C(=O)OCc2ccccc2)C1,4 +pos,test,1310,POS-C008777,CCOC(=O)C1CCCN(S(=O)(=O)c2cc(-c3nc(C)c(C)s3)sc2C)C1,[M+H]+,231370,231372,429.0971,20,45.0,CCOC(=O)C1CCCN(S(=O)(=O)c2c(C)sc(-c3nc(C)c(C)s3)c2)C1,7 +pos,test,1311,POS-C008785,CCOC(=O)C1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)CC1,[M+H]+,136597,136599,344.08148,12,30.0,CCOC(=O)C1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)CC1,4 +pos,test,1312,POS-C008798,CCOC(=O)C1CCN(C(=O)c2nn(-c3ccc(C)cc3)c(=O)cc2OC)CC1,[M+H]+,320237,320239,400.1867,48,20.0,CCOC(=O)C1CCN(C(=O)c2nn(-c3ccc(C)cc3)c(=O)cc2OC)CC1,4 +pos,test,1313,POS-C008800,CCOC(=O)C1CCN(C(=S)Nc2cc(OC)c(Cl)cc2OC)CC1,[M+H]+,189383,189385,387.11398,88,20.0,CCOC(=O)C1CCN(C(=S)Nc2cc(OC)c(Cl)cc2OC)CC1,4 +pos,test,1314,POS-C008803,CCOC(=O)C1CCN(Cc2ccccc2)CC1=O,[M+H]+,104733,104735,262.14377,45,20.0,CCOC(=O)C1CCN(Cc2ccccc2)CC1=O,4 +pos,test,1315,POS-C008806,CCOC(=O)C1CCN(S(=O)(=O)c2cc(-c3nc(C(C)(C)C)cs3)cs2)CC1,[M+H]+,268587,268589,443.11275,5,20.0,CCOC(=O)C1CCN(S(=O)(=O)c2cc(-c3nc(C(C)(C)C)cs3)cs2)CC1,4 +pos,test,1316,POS-C008832,CCOC(=O)CC1=CC(=O)N(CC(=O)NCc2ccc(OC)cc2)c2cc(C)c(C)cc2N1,[M+H]+,550698,550700,452.218,79,60.0,CCOC(=O)CC1=CC(=O)N(CC(=O)NCc2ccc(OC)cc2)c2c(cc(C)c(C)c2)N1,4 +pos,test,1317,POS-C008837,CCOC(=O)CCC(=O)N1CCC(Oc2ccc(C(F)(F)F)cn2)CC1,[M+H]+,525404,525406,375.15262,20,60.0,CCOC(=O)CCC(=O)N1CCC(Oc2ccc(C(F)(F)F)cn2)CC1,4 +pos,test,1318,POS-C008840,CCOC(=O)CCC(=O)N1CCC(c2nnc(-c3ccccc3OC)s2)CC1,[M+H]+,295170,295172,404.16385,44,20.0,CCOC(=O)CCC(=O)N1CCC(c2nnc(-c3ccccc3OC)s2)CC1,7 +pos,test,1319,POS-C008844,CCOC(=O)CCC(=O)N1CCCC(Oc2nc(C)cc(C)n2)C1,[M+H]+,194716,194718,336.19178,25,60.0,CCOC(=O)CCC(=O)N1CCCC(Oc2nc(C)cc(C)n2)C1,7 +pos,test,1320,POS-C008851,CCOC(=O)CCC(=O)NCCn1nc(C)c(-c2ccsc2)c1C,[M+H]+,190454,190456,350.15329,38,20.0,CCOC(=O)CCC(=O)NCCn1nc(C)c(-c2ccsc2)c1C,7 +pos,test,1321,POS-C008859,CCOC(=O)CCCSc1nc2sc3c(c2c(=O)[nH]1)CCC3,[M+H]+,99492,99494,339.08316,16,60.0,CCOC(=O)CCCSc1nc2sc3c(c2c(=O)[nH]1)CCC3,7 +pos,test,1322,POS-C008869,CCOC(=O)CN(C)C(=O)c1nnn(Cc2ccccc2F)c1-c1ccncc1,[M+H]+,281928,281930,398.16229,11,30.0,CCOC(=O)CN(C)C(=O)c1c(-c2ccncc2)n(Cc2ccccc2F)nn1,7 +pos,test,1323,POS-C008881,CCOC(=O)CNC(=O)N1CCN(Cc2nc3ccc(Cl)cc3o2)CC1,[M+H]+,182264,182266,381.13241,17,15.0,CCOC(=O)CNC(=O)N1CCN(Cc2nc3c(cc(Cl)cc3)o2)CC1,4 +pos,test,1324,POS-C008885,CCOC(=O)CNC(=O)c1ccnc(OC2CCSC2)c1,[M+H]+,71846,71848,311.106,30,20.0,CCOC(=O)CNC(=O)c1ccnc(OC2CCSC2)c1,4 +pos,test,1325,POS-C008887,CCOC(=O)CN[C@H]1CCO[C@@H]1c1ccc(F)c(F)c1,[M+H]+,68185,68187,286.12493,92,20.0,CCOC(=O)CN[C@H]1CCO[C@@H]1c1ccc(F)c(F)c1,7 +pos,test,1326,POS-C008888,CCOC(=O)CNc1ncncc1-c1nc(-c2ccccc2F)no1,[M+H]+,515916,515918,344.11534,69,20.0,CCOC(=O)CNc1ncncc1-c1nc(-c2ccccc2F)no1,4 +pos,test,1327,POS-C008898,CCOC(=O)CSc1c(C)cnc2c1c(=O)n(C)c(=O)n2C,[M+H]+,69438,69440,324.10125,75,20.0,CCOC(=O)CSc1c(C)cnc2c1c(=O)n(C)c(=O)n2C,7 +pos,test,1328,POS-C008905,CCOC(=O)Cc1cc(-c2ccccc2O)nc2ccc3ccccc3c12,[M+H]+,348789,348791,358.14377,11,20.0,CCOC(=O)Cc1c2c(nc(-c3ccccc3O)c1)ccc1ccccc12,4 +pos,test,1329,POS-C008927,CCOC(=O)N1CCC(CN(Cc2ccc(Cl)cc2)Cc2ccc([N+](=O)[O-])s2)C1,[M+H]+,291685,291687,438.12488,21,30.0,CCOC(=O)N1CCC(CN(Cc2ccc(Cl)cc2)Cc2ccc([N+](=O)[O-])s2)C1,7 +pos,test,1330,POS-C008932,CCOC(=O)N1CCC(NC(=O)c2cc3n(n2)CCCO3)CC1,[M+H]+,111253,111255,323.17138,19,20.0,CCOC(=O)N1CCC(NC(=O)c2cc3n(n2)CCCO3)CC1,7 +pos,test,1331,POS-C008935,CCOC(=O)N1CCC(NC(=O)c2nnn(-c3ccccc3)n2)CC1,[M+H]+,144416,144418,345.16697,66,20.0,CCOC(=O)N1CCC(NC(=O)c2nnn(-c3ccccc3)n2)CC1,7 +pos,test,1332,POS-C008944,CCOC(=O)N1CCCN(S(=O)(=O)c2cn(C)c(C)n2)CC1,[M+H]+,53201,53203,331.14345,75,20.0,CCOC(=O)N1CCCN(S(=O)(=O)c2cn(C)c(C)n2)CC1,7 +pos,test,1333,POS-C008950,CCOC(=O)N1CCN(C(=O)CCc2ccnc(N3CCOCC3)c2)CC1,[M+H]+,271476,271478,377.21833,57,45.0,CCOC(=O)N1CCN(C(=O)CCc2cc(N3CCOCC3)ncc2)CC1,7 +pos,test,1334,POS-C008955,CCOC(=O)N1CCN(C(=O)Cc2csc(Nc3cccc(Cl)c3)n2)CC1,[M+H]+,220264,220266,409.10956,29,60.0,CCOC(=O)N1CCN(C(=O)Cc2csc(Nc3cccc(Cl)c3)n2)CC1,7 +pos,test,1335,POS-C008969,CCOC(=O)N1CCN(CC(O)COCc2ccccc2)CC1,[M+H]+,195667,195669,323.19653,14,30.0,CCOC(=O)N1CCN(CC(O)COCc2ccccc2)CC1,8 +pos,test,1336,POS-C008975,CCOC(=O)N1CCN(c2nnnn2-c2ccccc2)CC1,[M+H]+,72645,72647,303.1564,73,30.0,CCOC(=O)N1CCN(c2nnnn2-c2ccccc2)CC1,12 +pos,test,1337,POS-C009009,CCOC(=O)[C@@]12CCCC=C1N(Cc1ccc(-c3ccccc3)cc1)C(=O)[C@H]2CC(=O)NC,[M+H]+,496939,496941,447.22783,100,20.0,CCOC(=O)[C@@]12CCCC=C1N(Cc1ccc(-c3ccccc3)cc1)C(=O)[C@H]2CC(=O)NC,7 +pos,test,1338,POS-C009028,CCOC(=O)[C@]1(c2ccccc2)N=C(c2ccc(OC)cc2)N(Cc2ccccc2)[C@@H]1c1ccc(NCc2ccccc2)cc1,[M+H]+,418772,418774,596.29077,19,60.0,CCOC(=O)[C@]1(c2ccccc2)N=C(c2ccc(OC)cc2)N(Cc2ccccc2)[C@@H]1c1ccc(NCc2ccccc2)cc1,3 +pos,test,1339,POS-C009034,CCOC(=O)c1[nH]c2ccc(Br)cc2c1NC(C)=O,[M+H]+,39171,39173,325.01823,12,60.0,CCOC(=O)c1[nH]c2ccc(Br)cc2c1NC(C)=O,4 +pos,test,1340,POS-C009054,CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N1CCC(C(=O)NCc2ccccc2)CC1,[M+H]+,344532,344534,448.19007,44,20.0,CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N1CCC(C(=O)NCc2ccccc2)CC1,7 +pos,test,1341,POS-C009057,CCOC(=O)c1c(C)n(C)c2ccc(O)cc12,[M+H]+,44529,44531,234.11247,18,20.0,CCOC(=O)c1c(C)n(C)c2c1cc(O)cc2,4 +pos,test,1342,POS-C009064,CCOC(=O)c1c(C)oc2c(CN3CCCCC3)cc(OC)c(O)c12,[M+H]+,268010,268012,348.18055,108,20.0,CCOC(=O)c1c(C)oc2c(CN3CCCCC3)cc(OC)c(O)c12,7 +pos,test,1343,POS-C009076,CCOC(=O)c1c(NC(=O)C#Cc2ccccc2)sc(C)c1C,[M+H]+,208201,208203,328.10019,148,20.0,CCOC(=O)c1c(NC(=O)C#Cc2ccccc2)sc(C)c1C,4 +pos,test,1344,POS-C009078,CCOC(=O)c1c(NC(=O)C2CC2)sc(C(=O)N(C)C)c1C,[M+H]+,106085,106087,325.12165,24,30.0,CCOC(=O)c1c(NC(=O)C2CC2)sc(C(=O)N(C)C)c1C,7 +pos,test,1345,POS-C009095,CCOC(=O)c1c(NC(=O)NC2CCCCC2)sc(C)c1C,[M+H]+,464473,464475,325.15804,37,60.0,CCOC(=O)c1c(NC(=O)NC2CCCCC2)sc(C)c1C,4 +pos,test,1346,POS-C009106,CCOC(=O)c1c(NC(=O)c2nc3nc(C)cc(C(F)F)n3n2)sc2c1CCC(CC)C2,[M+H]+,315219,315221,464.15624,9,20.0,CCOC(=O)c1c(NC(=O)c2nn3c(C(F)F)cc(C)nc3n2)sc2c1CCC(CC)C2,7 +pos,test,1347,POS-C009117,CCOC(=O)c1c(S(=O)(=O)N2CCCC2)nn(C)c1C,[M+H]+,32159,32161,302.1169,37,15.0,CCOC(=O)c1c(S(=O)(=O)N2CCCC2)nn(C)c1C,7 +pos,test,1348,POS-C009137,CCOC(=O)c1cc(C(=O)NCc2cccc(F)c2)nn1C,[M+H]+,92931,92933,306.12485,18,60.0,CCOC(=O)c1cc(C(=O)NCc2cccc(F)c2)nn1C,7 +pos,test,1349,POS-C009156,CCOC(=O)c1cc2ccccc2oc1=O,[M+H]+,448976,448978,219.06518,19,20.0,CCOC(=O)c1cc2ccccc2oc1=O,4 +pos,test,1350,POS-C009157,CCOC(=O)c1cc2n(n1)C(C(F)(F)C(F)(F)F)CC(C)N2,[M+H]+,26559,26561,328.10789,20,60.0,CCOC(=O)c1nn2c(c1)NC(C)CC2C(F)(F)C(F)(F)F,14 +pos,test,1351,POS-C009188,CCOC(=O)c1ccc(NC(=S)N2CCN(Cc3ccccc3)CC2)cc1,[M+H]+,319957,319959,384.17402,17,20.0,CCOC(=O)c1ccc(NC(=S)N2CCN(Cc3ccccc3)CC2)cc1,4 +pos,test,1352,POS-C009191,CCOC(=O)c1ccc(NC2CCCCC2)c(N)c1,[M+H]+,110148,110150,263.1754,32,30.0,CCOC(=O)c1cc(N)c(NC2CCCCC2)cc1,4 +pos,test,1353,POS-C009196,CCOC(=O)c1ccc(Oc2cc(C)nc(SC)n2)cc1,[M+H]+,93511,93513,305.09544,34,45.0,CCOC(=O)c1ccc(Oc2cc(C)nc(SC)n2)cc1,7 +pos,test,1354,POS-C009202,CCOC(=O)c1cccc(NC(=O)CCOc2ccccc2)c1,[M+H]+,215701,215703,314.13868,41,60.0,CCOC(=O)c1cccc(NC(=O)CCOc2ccccc2)c1,4 +pos,test,1355,POS-C009207,CCOC(=O)c1cccc(NC(=O)c2cnc(-c3ccccc3)nc2-c2ccncc2)c1,[M+H]+,373793,373795,425.16082,28,45.0,CCOC(=O)c1cccc(NC(=O)c2cnc(-c3ccccc3)nc2-c2ccncc2)c1,7 +pos,test,1356,POS-C009208,CCOC(=O)c1cccc(NC(=O)c2nnn(-c3ccccc3OC)c2-c2ccccn2)c1,[M+H]+,363279,363281,444.16663,132,20.0,CCOC(=O)c1cccc(NC(=O)c2nnn(-c3ccccc3OC)c2-c2ccccn2)c1,4 +pos,test,1357,POS-C009209,CCOC(=O)c1cccc(NS(=O)(=O)c2cc(-c3cc(C)[nH]n3)ccc2C)c1,[M+H]+,482919,482921,400.13255,51,30.0,CCOC(=O)c1cc(NS(=O)(=O)c2c(C)ccc(-c3n[nH]c(C)c3)c2)ccc1,7 +pos,test,1358,POS-C009214,CCOC(=O)c1cccc(S(=O)(=O)N2CCCC(NS(C)(=O)=O)C2)c1,[M+H]+,110852,110854,391.0992,31,60.0,CCOC(=O)c1cc(S(=O)(=O)N2CCCC(NS(C)(=O)=O)C2)ccc1,4 +pos,test,1359,POS-C009217,CCOC(=O)c1ccccc1NC(=O)CCC1CCCCC1,[M+H]+,476992,476994,304.19072,20,20.0,CCOC(=O)c1ccccc1NC(=O)CCC1CCCCC1,4 +pos,test,1360,POS-C009224,CCOC(=O)c1ccccc1NC(=O)Cn1cnc(C)cc1=O,[M+H]+,131288,131290,316.12918,22,30.0,CCOC(=O)c1ccccc1NC(=O)Cn1cnc(C)cc1=O,7 +pos,test,1361,POS-C009239,CCOC(=O)c1cn(Cc2ccccc2)nc1-c1ccccc1,[M+H]+,246056,246058,307.1441,12,20.0,CCOC(=O)c1cn(Cc2ccccc2)nc1-c1ccccc1,7 +pos,test,1362,POS-C009242,CCOC(=O)c1cn2cc(Br)nc(NC(C)CC)c2n1,[M+H]+,507960,507962,341.06076,13,30.0,CCOC(=O)c1cn2cc(Br)nc(NC(C)CC)c2n1,12 +pos,test,1363,POS-C009244,CCOC(=O)c1cn2cccc(OCc3ccc(Cl)cc3)c2n1,[M+H]+,161217,161219,331.0844,22,60.0,CCOC(=O)c1cn2cccc(OCc3ccc(Cl)cc3)c2n1,7 +pos,test,1364,POS-C009245,CCOC(=O)c1cn[nH]c1S(=O)(=O)NCCN(C)CC,[M+H]+,19155,19157,305.1278,16,20.0,CCOC(=O)c1c(S(=O)(=O)NCCN(C)CC)[nH]nc1,7 +pos,test,1365,POS-C009252,CCOC(=O)c1cnc(SC)nc1Nc1cc(C)nn1C,[M+H]+,47542,47544,308.11757,3,20.0,CCOC(=O)c1cnc(SC)nc1Nc1cc(C)nn1C,7 +pos,test,1366,POS-C009255,CCOC(=O)c1cnc(SC)nc1SCc1ccc(C#N)cc1,[M+H]+,124270,124272,346.06784,13,30.0,CCOC(=O)c1cnc(SC)nc1SCc1ccc(C#N)cc1,4 +pos,test,1367,POS-C009260,CCOC(=O)c1cnc(SCCN2CCCCC2)nc1N,[M+H]+,78198,78200,311.15362,6,20.0,CCOC(=O)c1cnc(SCCN2CCCCC2)nc1N,15 +pos,test,1368,POS-C009263,CCOC(=O)c1cnc2c(C)cc(C)cc2c1NCCc1ccccc1,[M+H]+,337490,337492,349.19105,40,60.0,CCOC(=O)c1cnc2c(C)cc(C)cc2c1NCCc1ccccc1,8 +pos,test,1369,POS-C009270,CCOC(=O)c1cnc2ccc(-c3cncc(NS(=O)(=O)c4ccccc4)c3)cn12,[M+H]+,541346,541348,423.11215,9,20.0,CCOC(=O)c1cnc2ccc(-c3cc(NS(=O)(=O)c4ccccc4)cnc3)cn12,7 +pos,test,1370,POS-C009272,CCOC(=O)c1cnc2ccc(Cl)cc2c1NCc1cccnc1,[M+H]+,203266,203268,342.10038,21,20.0,CCOC(=O)c1cnc2ccc(Cl)cc2c1NCc1cccnc1,7 +pos,test,1371,POS-C009273,CCOC(=O)c1cnc2ccc(OC(F)(F)F)cc2c1Nc1ccccc1C(=O)O,[M+H]+,274519,274521,421.10058,14,60.0,CCOC(=O)c1cnc2ccc(OC(F)(F)F)cc2c1Nc1ccccc1C(=O)O,7 +pos,test,1372,POS-C009276,CCOC(=O)c1cnc2ccc(OCC)cc2c1Sc1nc(C)cc(C)c1C#N,[M+H]+,332805,332807,408.13764,9,20.0,CCOC(=O)c1cnc2ccc(OCC)cc2c1Sc1c(C#N)c(C)cc(C)n1,7 +pos,test,1373,POS-C009286,CCOC(=O)c1cnn(-c2cccc(Br)c2)c1N,[M+H]+,23354,23356,310.01856,22,20.0,CCOC(=O)c1cnn(-c2cccc(Br)c2)c1N,7 +pos,test,1374,POS-C009308,CCOC(=O)c1nc(N(Cc2ccccc2)C(C)C)c2ccccc2n1,[M+H]+,487498,487500,350.1863,13,20.0,CCOC(=O)c1nc(N(Cc2ccccc2)C(C)C)c2ccccc2n1,7 +pos,test,1375,POS-C009315,CCOC(=O)c1nc(NCCCN2CCN(c3cc(C)ccc3C)CC2)c2ccccc2n1,[M+H]+,388577,388579,448.2707,37,60.0,CCOC(=O)c1nc(NCCCN2CCN(c3cc(C)ccc3C)CC2)c2ccccc2n1,7 +pos,test,1376,POS-C009325,CCOC(=O)c1nc2ccccc2nc1NC1CCC(C)CC1,[M+H]+,227619,227621,314.1863,40,60.0,CCOC(=O)c1nc2ccccc2nc1NC1CCC(C)CC1,4 +pos,test,1377,POS-C009327,CCOC(=O)c1nccc(N2CCCC(c3ccncc3)C2)n1,[M+H]+,180898,180900,313.1659,136,60.0,CCOC(=O)c1nccc(N2CCCC(c3ccncc3)C2)n1,7 +pos,test,1378,POS-C009329,CCOC(=O)c1ncn2c1[C@@H]1CCCN1C(=O)c1cc(OC)ccc1-2,[M+H]+,213916,213918,342.14483,13,30.0,CCOC(=O)c1c2[C@@H]3CCCN3C(=O)c3c(ccc(OC)c3)-n2cn1,4 +pos,test,1379,POS-C009345,CCOC(=O)c1nn(-c2ccccc2)c(=O)cc1OCC(=O)Nc1ccc(C(C)C)cc1,[M+H]+,366545,366547,436.1867,11,20.0,CCOC(=O)c1nn(-c2ccccc2)c(=O)cc1OCC(=O)Nc1ccc(C(C)C)cc1,4 +pos,test,1380,POS-C009349,CCOC(=O)c1nn(-c2ccccc2Cl)c(=O)cc1OCc1ccc(C)cc1,[M+H]+,306353,306355,399.11061,21,60.0,CCOC(=O)c1nn(-c2ccccc2Cl)c(=O)cc1OCc1ccc(C)cc1,7 +pos,test,1381,POS-C009362,CCOC(=O)c1sc(-c2ccc(C)cc2)cc1NC(=S)N1CCCN(C)CC1,[M+H]+,322907,322909,418.16174,50,20.0,CCOC(=O)c1sc(-c2ccc(C)cc2)cc1NC(=S)N1CCCN(C)CC1,15 +pos,test,1382,POS-C009365,CCOC(=O)c1sc(C)c(C(N)=O)c1NC1=NCCCCC1,[M+H]+,108747,108749,324.13764,150,20.0,CCOC(=O)c1c(NC2=NCCCCC2)c(C(N)=O)c(C)s1,7 +pos,test,1383,POS-C009366,CCOC(=O)c1sc(C)c2c(=O)n(C3CCCCC3)nnc12,[M+H]+,459259,459261,322.12199,34,20.0,CCOC(=O)c1c2nnn(C3CCCCC3)c(=O)c2c(C)s1,9 +pos,test,1384,POS-C009371,CCOC(=O)c1sc(N2C(=O)C(=O)C(=C(O)c3ccc(C)c(F)c3)C2c2cccnc2)nc1C,[M+H]+,362256,362258,482.11805,59,20.0,CCOC(=O)c1sc(N2C(=O)C(=O)C(=C(O)c3ccc(C)c(F)c3)C2c2cccnc2)nc1C,9 +pos,test,1385,POS-C009372,CCOC(=O)c1sc(N2CCN(c3ccccc3)CC2)nc1N,[M+H]+,143484,143486,333.13797,15,20.0,CCOC(=O)c1sc(N2CCN(c3ccccc3)CC2)nc1N,7 +pos,test,1386,POS-C009376,CCOC(=O)c1sc(NC(=O)CCc2ccccc2)nc1C,[M+H]+,135018,135020,319.11109,16,30.0,CCOC(=O)c1sc(NC(=O)CCc2ccccc2)nc1C,7 +pos,test,1387,POS-C009384,CCOC(=O)c1sc(NCCOCc2ccccc2)nc1C,[M+H]+,142532,142534,321.12674,110,20.0,CCOC(=O)c1c(C)nc(NCCOCc2ccccc2)s1,15 +pos,test,1388,POS-C009385,CCOC(=O)c1sc2nc(-c3ccncc3)[nH]c(=O)c2c1C,[M+H]+,512526,512528,316.07504,23,20.0,CCOC(=O)c1sc2nc(-c3ccncc3)[nH]c(=O)c2c1C,4 +pos,test,1389,POS-C009388,CCOC(=O)c1sc2nc(CN3CCN(C)CC3)[nH]c(=O)c2c1C,[M+H]+,149526,149528,351.14854,26,20.0,CCOC(=O)c1c(C)c2c(nc(CN3CCN(C)CC3)[nH]c2=O)s1,7 +pos,test,1390,POS-C009398,CCOC(=O)c1sc2ncnc(N3CCCC(C)C3)c2c1C,[M+H]+,520176,520178,320.14272,33,20.0,CCOC(=O)c1sc2ncnc(N3CCCC(C)C3)c2c1C,7 +pos,test,1391,POS-C009408,CCOC(CN1CCN(CC(C)C(=O)c2ccccc2)CC1)c1ccccc1,[M+H]+,371275,371277,381.25365,137,20.0,CCOC(CN1CCN(CC(C)C(=O)c2ccccc2)CC1)c1ccccc1,15 +pos,test,1392,POS-C009409,CCOC(OCC)P(=O)(O)CCCNCc1ccc(Cl)c(Cl)c1,[M+H]+,515136,515138,384.08928,19,15.0,CCOC(OCC)P(=O)(O)CCCNCc1cc(Cl)c(Cl)cc1,4 +pos,test,1393,POS-C009426,CCOCC(=O)N1CCC(Oc2ccc(Cl)c(Cl)c2)C1,[M+H]+,68035,68037,318.06583,24,20.0,CCOCC(=O)N1CCC(Oc2cc(Cl)c(Cl)cc2)C1,7 +pos,test,1394,POS-C009434,CCOCC(=O)NCC1CCN(C(=O)Nc2ccccc2OC)CC1,[M+H]+,236195,236197,350.20743,45,60.0,CCOCC(=O)NCC1CCN(C(=O)Nc2ccccc2OC)CC1,7 +pos,test,1395,POS-C009438,CCOCC1(COCC)CCC(c2[nH]ncc2CN(C)CCNC)CC1,[M+H]+,302350,302352,367.30675,48,30.0,CCOCC1(COCC)CCC(c2c(CN(C)CCNC)cn[nH]2)CC1,7 +pos,test,1396,POS-C009454,CCOCCCn1c(SCC(=O)NCc2ccc(C)cc2)nc2c(sc3ccccc32)c1=O,[M+H]+,378180,378182,482.15666,4,20.0,CCOCCCn1c(SCC(=O)NCc2ccc(C)cc2)nc2c(sc3ccccc32)c1=O,4 +pos,test,1397,POS-C009462,CCOCCOc1cccc(NC(=O)C2CCCCC2C(=O)O)c1,[M+H]+,531613,531615,336.18055,53,60.0,CCOCCOc1cccc(NC(=O)C2CCCCC2C(=O)O)c1,7 +pos,test,1398,POS-C009467,CCOCCSc1nnc(C)c2cnn(-c3ccc(C)c(C)c3)c12,[M+H]+,226118,226120,343.15871,46,60.0,CCOCCSc1nnc(C)c2cnn(-c3ccc(C)c(C)c3)c12,7 +pos,test,1399,POS-C009484,CCOCc1nnc(NC(=O)CSc2ccccc2)s1,[M+H]+,451736,451738,310.06784,23,20.0,CCOCc1nnc(NC(=O)CSc2ccccc2)s1,4 +pos,test,1400,POS-C009488,CCOP(=O)(C(=O)c1c(C)cc(C)cc1C)c1ccccc1,[M+H]+,223186,223188,317.13011,13,20.0,CCOP(=O)(C(=O)c1c(C)cc(C)cc1C)c1ccccc1,9 +pos,test,1401,POS-C009490,CCOP(=O)(Cc1ccc(C(=O)Nc2ccc(Br)cc2C#N)cc1)OCC,[M+H]+,251213,251215,451.04168,5,20.0,CCOP(=O)(Cc1ccc(C(=O)Nc2c(C#N)cc(Br)cc2)cc1)OCC,14 +pos,test,1402,POS-C009517,CCOc1c2c(c(CSc3nc4ccccc4c(=O)n3CC)c(OCC)c1OCC)C(=O)OC2,[M+H]+,378828,378830,485.17408,20,15.0,CCOc1c(OCC)c(OCC)c(CSc2nc3ccccc3c(=O)n2CC)c2c1COC2=O,7 +pos,test,1403,POS-C009519,CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CC(=O)O)c(F)c1)C2,[M+H]+,363666,363668,424.15548,7,20.0,CCOc1c2CN(c3cc(F)c(CC(=O)O)cc3)C(=O)c2c(OCC)c2ccccc12,4 +pos,test,1404,POS-C009521,CCOc1cc(-c2ccc(O)cc2)cc(=O)c2c(C)oc(C)c12,[M+H]+,247759,247761,311.12779,41,60.0,CCOc1cc(-c2ccc(O)cc2)cc(=O)c2c(C)oc(C)c12,9 +pos,test,1405,POS-C009526,CCOc1cc(/C=N/Nc2ccccc2C(=O)O)ccc1OC(C)C,[M+H]+,259285,259287,343.16523,130,20.0,CCOc1c(OC(C)C)ccc(/C=N/Nc2ccccc2C(=O)O)c1,4 +pos,test,1406,POS-C009538,CCOc1cc(C(=O)NC2CC2)cc(Cl)c1O,[M+H]+,26339,26341,256.0735,103,20.0,CCOc1c(O)c(Cl)cc(C(=O)NC2CC2)c1,4 +pos,test,1407,POS-C009546,CCOc1cc(C(=O)Nc2cccc(N3CCCC3=O)c2)cc(OCC)c1OCC,[M+H]+,357742,357744,413.2071,118,20.0,CCOc1cc(C(=O)Nc2cccc(N3CCCC3=O)c2)cc(OCC)c1OCC,7 +pos,test,1408,POS-C009568,CCOc1cc(CN2CC3(CC(N4CCC(C(=O)O)CC4)=NO3)C2)cc(OCC)c1-c1ccc(F)cc1,[M+H]+,399722,399724,512.25553,136,60.0,CCOc1cc(CN2CC3(CC(N4CCC(C(=O)O)CC4)=NO3)C2)cc(OCC)c1-c1ccc(F)cc1,7 +pos,test,1409,POS-C009569,CCOc1cc(CNC(=O)C(C)n2nc(C3CC3)ccc2=O)ccn1,[M+H]+,225958,225960,343.17647,42,60.0,CCOc1cc(CNC(=O)C(C)n2nc(C3CC3)ccc2=O)ccn1,7 +pos,test,1410,POS-C009571,CCOc1cc(CNC(=O)c2cn(-c3ccc(C)c(C)c3)nn2)ccc1OC,[M+H]+,318426,318428,381.19212,44,60.0,CCOc1c(OC)ccc(CNC(=O)c2cn(-c3cc(C)c(C)cc3)nn2)c1,4 +pos,test,1411,POS-C009576,CCOc1cc(CNCC2CCNCC2)ccc1Oc1nnnn1-c1ccccc1,[M+H]+,343636,343638,409.23465,57,30.0,CCOc1cc(CNCC2CCNCC2)ccc1Oc1nnnn1-c1ccccc1,7 +pos,test,1412,POS-C009581,CCOc1cc(CNc2ncn[nH]2)cc(Br)c1OCC,[M+H]+,507949,507951,341.06076,33,20.0,CCOc1cc(CNc2ncn[nH]2)cc(Br)c1OCC,7 +pos,test,1413,POS-C009599,CCOc1cc(NC(=O)c2ccccc2)c(OCC)cc1NC(=O)CC1CCS(=O)(=O)C1,[M+H]+,357793,357795,461.17408,41,20.0,CCOc1cc(NC(=O)c2ccccc2)c(OCC)cc1NC(=O)CC1CCS(=O)(=O)C1,7 +pos,test,1414,POS-C009610,CCOc1cc(S(=O)(=O)NC2CCCC2)c(OCC)cc1C,[M+H]+,521344,521346,328.1577,23,20.0,CCOc1cc(S(=O)(=O)NC2CCCC2)c(OCC)cc1C,7 +pos,test,1415,POS-C009611,CCOc1cc(S(=O)(=O)NCC2CCCO2)c(OCC)cc1C,[M+H]+,154014,154016,344.15262,82,20.0,CCOc1cc(S(=O)(=O)NCC2CCCO2)c(OCC)cc1C,8 +pos,test,1416,POS-C009621,CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C,[M+H]+,497983,497985,557.20624,27,20.0,CCOc1c(NC(=O)/C=C/CN(C)C)cc2c(Nc3cc(Cl)c(OCc4ccccn4)cc3)c(C#N)cnc2c1,8 +pos,test,1417,POS-C009626,CCOc1ccc(-c2c(C)sc3nc(=O)cc(C)n23)cc1,[M+H]+,127037,127039,301.10053,28,45.0,CCOc1ccc(-c2c(C)sc3nc(=O)cc(C)n23)cc1,13 +pos,test,1418,POS-C009627,CCOc1ccc(-c2cc(=O)n(CC(=O)NCC3CCCO3)cn2)cc1,[M+H]+,262477,262479,358.17613,14,20.0,CCOc1ccc(-c2cc(=O)n(CC(=O)NCC3CCCO3)cn2)cc1,4 +pos,test,1419,POS-C009637,CCOc1ccc(-c2ccc(=O)n(CCNC(=O)NC3CCCCC3)n2)cc1,[M+H]+,324317,324319,385.22342,6,20.0,CCOc1ccc(-c2ccc(=O)n(CCNC(=O)NC3CCCCC3)n2)cc1,7 +pos,test,1420,POS-C009643,CCOc1ccc(-c2ccc(OCCNS(=O)(=O)c3ccccc3Cl)nn2)cc1,[M+H]+,281468,281470,434.09358,34,60.0,CCOc1ccc(-c2ccc(OCCNS(=O)(=O)c3ccccc3Cl)nn2)cc1,7 +pos,test,1421,POS-C009647,CCOc1ccc(-c2cccc(NC(=O)c3cccs3)c2)nn1,[M+H]+,162337,162339,326.09577,26,20.0,CCOc1ccc(-c2cccc(NC(=O)c3cccs3)c2)nn1,7 +pos,test,1422,POS-C009651,CCOc1ccc(-c2csc(NC(=O)CS(=O)(=O)c3ccc(Cl)cc3)n2)cc1,[M+H]+,242971,242973,437.0391,20,45.0,CCOc1ccc(-c2csc(NC(=O)CS(=O)(=O)c3ccc(Cl)cc3)n2)cc1,7 +pos,test,1423,POS-C009654,CCOc1ccc(-c2nc(-c3ccc(NS(=O)(=O)c4cccs4)cc3)no2)cc1,[M+H]+,276806,276808,428.07332,8,15.0,CCOc1ccc(-c2nc(-c3ccc(NS(=O)(=O)c4cccs4)cc3)no2)cc1,3 +pos,test,1424,POS-C009656,CCOc1ccc(-c2nc(Cn3cnc4c(oc5ccccc54)c3=O)c(C)o2)cc1OC,[M+H]+,363122,363124,432.1554,80,20.0,CCOc1c(OC)cc(-c2nc(Cn3cnc4c(oc5ccccc54)c3=O)c(C)o2)cc1,4 +pos,test,1425,POS-C009666,CCOc1ccc(-c2noc(Cn3nc(-c4cccc(OC)c4)ccc3=O)n2)cc1,[M+H]+,331984,331986,405.15573,150,20.0,CCOc1ccc(-c2noc(Cn3nc(-c4cccc(OC)c4)ccc3=O)n2)cc1,4 +pos,test,1426,POS-C009669,CCOc1ccc(-c2oncc2-c2ccc(OC)cc2)c(O)c1,[M+H]+,208334,208336,312.12303,21,30.0,CCOc1ccc(-c2oncc2-c2ccc(OC)cc2)c(O)c1,4 +pos,test,1427,POS-C009674,CCOc1ccc(-n2ccc(=O)c(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)n2)cc1,[M+H]+,364984,364986,446.18228,28,45.0,CCOc1ccc(-n2ccc(=O)c(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)n2)cc1,7 +pos,test,1428,POS-C009709,CCOc1ccc(C(=O)NC2CCC(Oc3ncc(F)cn3)CC2)cn1,[M+H]+,220692,220694,361.16704,3,20.0,CCOc1ccc(C(=O)NC2CCC(Oc3ncc(F)cn3)CC2)cn1,3 +pos,test,1429,POS-C009714,CCOc1ccc(C(=O)NCC(c2ccc(OC)cc2)c2c[nH]c3ccccc23)cc1,[M+H]+,385137,385139,415.20162,5,60.0,CCOc1ccc(C(=O)NCC(c2ccc(OC)cc2)c2c[nH]c3ccccc23)cc1,4 +pos,test,1430,POS-C009715,CCOc1ccc(C(=O)NCC(c2ccccc2)c2c[nH]c3ccccc23)cc1,[M+H]+,375494,375496,385.19105,20,20.0,CCOc1ccc(C(=O)NCC(c2ccccc2)c2c[nH]c3ccccc23)cc1,7 +pos,test,1431,POS-C009731,CCOc1ccc(C(=O)Nc2cccc3ccc(C)nc23)cc1,[M+H]+,246017,246019,307.1441,15,20.0,CCOc1ccc(C(=O)Nc2cccc3ccc(C)nc23)cc1,4 +pos,test,1432,POS-C009732,CCOc1ccc(C(=O)Nc2ccccc2N2CCCC2)cc1,[M+H]+,258939,258941,311.1754,23,20.0,CCOc1ccc(C(=O)Nc2ccccc2N2CCCC2)cc1,6 +pos,test,1433,POS-C009735,CCOc1ccc(C(=O)c2ccccc2C(=O)O)cc1OCC,[M+H]+,473398,473400,315.1227,20,20.0,CCOc1ccc(C(=O)c2ccccc2C(=O)O)cc1OCC,4 +pos,test,1434,POS-C009736,CCOc1ccc(C(C)(C)C)cc1S(=O)(=O)NCc1ccco1,[M+H]+,526344,526346,338.14205,9,20.0,CCOc1ccc(C(C)(C)C)cc1S(=O)(=O)NCc1ccco1,4 +pos,test,1435,POS-C009738,CCOc1ccc(C(C)(C)C)cc1S(=O)(=O)n1ccc(C)n1,[M+H]+,148515,148517,323.14239,39,30.0,CCOc1ccc(C(C)(C)C)cc1S(=O)(=O)n1ccc(C)n1,15 +pos,test,1436,POS-C009745,CCOc1ccc(C(CNC(=O)c2cccc(OC)c2)c2c[nH]c3ccccc23)cc1OC,[M+H]+,392330,392332,445.21218,143,20.0,CCOc1c(OC)cc(C(CNC(=O)c2cc(OC)ccc2)c2c[nH]c3ccccc23)cc1,4 +pos,test,1437,POS-C009758,CCOc1ccc(C2C(C(=O)OC)=C(C)NC3=C2C(=O)CC(c2ccc(OC)cc2)C3)cc1,[M+H]+,393054,393056,448.21185,12,15.0,CCOc1ccc(C2C(C(=O)OC)=C(C)NC3=C2C(=O)CC(c2ccc(OC)cc2)C3)cc1,4 +pos,test,1438,POS-C009760,CCOc1ccc(C2CCCN2C(=O)Cn2ccc(C(=O)O)n2)cc1,[M+H]+,221600,221602,344.16048,150,20.0,CCOc1ccc(C2CCCN2C(=O)Cn2ccc(C(=O)O)n2)cc1,4 +pos,test,1439,POS-C009766,CCOc1ccc(CC(=O)N2CCC(c3nncn3C)CC2)cc1,[M+H]+,476621,476623,329.1972,29,60.0,CCOc1ccc(CC(=O)N2CCC(c3nncn3C)CC2)cc1,7 +pos,test,1440,POS-C009774,CCOc1ccc(CC(=O)NCC(c2ccco2)N(C)C)cc1,[M+H]+,230869,230871,317.18597,11,20.0,CCOc1ccc(CC(=O)NCC(c2ccco2)N(C)C)cc1,7 +pos,test,1441,POS-C009781,CCOc1ccc(CC(=O)NCc2ccc3c(c2)cc(C)n3C)cc1,[M+H]+,317597,317599,337.19105,12,20.0,CCOc1ccc(CC(=O)NCc2ccc3c(c2)cc(C)n3C)cc1,7 +pos,test,1442,POS-C009791,CCOc1ccc(CC(=O)Nc2nccs2)cc1OCC,[M+H]+,99349,99351,307.11109,16,20.0,CCOc1ccc(CC(=O)Nc2nccs2)cc1OCC,7 +pos,test,1443,POS-C009794,CCOc1ccc(CCNC(=O)c2cc(S(=O)(=O)N3CCCC3)c(C)n2C)cc1OCC,[M+H]+,360628,360630,464.22137,36,20.0,CCOc1c(OCC)cc(CCNC(=O)c2cc(S(=O)(=O)N3CCCC3)c(C)n2C)cc1,7 +pos,test,1444,POS-C009798,CCOc1ccc(CN2CCN(C(=O)c3cccn3C)CC2)cn1,[M+H]+,476612,476614,329.1972,15,20.0,CCOc1ccc(CN2CCN(C(=O)c3cccn3C)CC2)cn1,4 +pos,test,1445,POS-C009808,CCOc1ccc(CNC(=O)c2cc3c(s2)CCCC3)cc1,[M+H]+,222592,222594,316.13658,23,20.0,CCOc1ccc(CNC(=O)c2cc3c(CCCC3)s2)cc1,12 +pos,test,1446,POS-C009813,CCOc1ccc(CNCCCn2ccnc2)cc1Br,[M+H]+,105053,105055,338.08625,27,20.0,CCOc1ccc(CNCCCn2ccnc2)cc1Br,7 +pos,test,1447,POS-C009814,CCOc1ccc(CNCCN2CCOCC2)cc1Br,[M+H]+,111990,111992,343.10157,28,60.0,CCOc1ccc(CNCCN2CCOCC2)cc1Br,7 +pos,test,1448,POS-C009820,CCOc1ccc(CNc2ccc(CNc3ncn[nH]3)cc2)cc1,[M+H]+,222154,222156,324.18189,12,30.0,CCOc1ccc(CNc2ccc(CNc3ncn[nH]3)cc2)cc1,9 +pos,test,1449,POS-C009824,CCOc1ccc(Cc2cc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1,[M+H]+,545559,545561,437.13616,7,20.0,CCOc1ccc(Cc2c(Cl)ccc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)c2)cc1,9 +pos,test,1450,POS-C009843,CCOc1ccc(N2CC(NC(=O)NC3CCCCC3C)CC2=O)cc1,[M+H]+,300219,300221,360.22817,16,30.0,CCOc1ccc(N2CC(NC(=O)NC3CCCCC3C)CC2=O)cc1,7 +pos,test,1451,POS-C009845,CCOc1ccc(N2CC(c3nc4ccc(C)cc4[nH]3)CC2=O)cc1,[M+H]+,284931,284933,336.17065,93,20.0,CCOc1ccc(N2CC(c3nc4ccc(C)cc4[nH]3)CC2=O)cc1,15 +pos,test,1452,POS-C009846,CCOc1ccc(N2CCN(C(=O)NC3CCCC3)CC2)nn1,[M+H]+,153739,153741,320.2081,150,20.0,CCOc1nnc(N2CCN(C(=O)NC3CCCC3)CC2)cc1,7 +pos,test,1453,POS-C009848,CCOc1ccc(N=Cc2c(OC)ccc3ccccc23)cc1,[M+H]+,482190,482192,306.14885,17,20.0,CCOc1ccc(N=Cc2c(OC)ccc3ccccc23)cc1,4 +pos,test,1454,POS-C009849,CCOc1ccc(NC(=NC(C)=O)Nc2nc(C)cc(C)n2)cc1,[M+H]+,184746,184748,328.1768,16,20.0,CCOc1ccc(NC(=NC(C)=O)Nc2nc(C)cc(C)n2)cc1,7 +pos,test,1455,POS-C009861,CCOc1ccc(NC(=O)CC(C)O)cc1,[M+H]+,30952,30954,224.12812,97,30.0,CCOc1ccc(NC(=O)CC(C)O)cc1,9 +pos,test,1456,POS-C009863,CCOc1ccc(NC(=O)CC2C(=O)NC3CCCCC3N2C(=O)Nc2cccc(Cl)c2)cc1,[M+H]+,379385,379387,485.19501,48,20.0,CCOc1ccc(NC(=O)CC2C(=O)NC3CCCCC3N2C(=O)Nc2cc(Cl)ccc2)cc1,4 +pos,test,1457,POS-C009865,CCOc1ccc(NC(=O)CCSc2nnc(C)s2)cc1,[M+H]+,68920,68922,324.08349,97,20.0,CCOc1ccc(NC(=O)CCSc2nnc(C)s2)cc1,4 +pos,test,1458,POS-C009869,CCOc1ccc(NC(=O)CSc2ccc(S(=O)(=O)c3ccccc3)nn2)cc1,[M+H]+,280438,280440,430.08897,13,20.0,CCOc1ccc(NC(=O)CSc2ccc(S(=O)(=O)c3ccccc3)nn2)cc1,4 +pos,test,1459,POS-C009870,CCOc1ccc(NC(=O)CSc2nc(=O)c3c([nH]2)CCC3)cc1,[M+H]+,176146,176148,346.12199,18,60.0,CCOc1ccc(NC(=O)CSc2nc(=O)c3c([nH]2)CCC3)cc1,4 +pos,test,1460,POS-C009877,CCOc1ccc(NC(=O)Cn2c(N3CCOCC3)nc3cc(C)n(C)c3c2=O)cc1,[M+H]+,342571,342573,426.21358,13,20.0,CCOc1ccc(NC(=O)Cn2c(N3CCOCC3)nc3cc(C)n(C)c3c2=O)cc1,7 +pos,test,1461,POS-C009884,CCOc1ccc(NC(=O)N2CCCC(c3nnc(C)o3)C2)cc1,[M+H]+,188458,188460,331.17647,81,60.0,CCOc1ccc(NC(=O)N2CCCC(c3nnc(C)o3)C2)cc1,7 +pos,test,1462,POS-C009924,CCOc1ccc(Oc2ccc(NC(=O)C(C)CN)cc2)cc1,[M+H]+,224367,224369,315.17032,54,60.0,CCOc1ccc(Oc2ccc(NC(=O)C(C)CN)cc2)cc1,9 +pos,test,1463,POS-C009932,CCOc1ccc(S(=O)(=O)N2CC(Cn3ccnc3)C2)cc1F,[M+H]+,98864,98866,340.11257,71,20.0,CCOc1ccc(S(=O)(=O)N2CC(Cn3ccnc3)C2)cc1F,7 +pos,test,1464,POS-C009939,CCOc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1C,[M+H]+,222782,222784,332.13149,20,20.0,CCOc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1C,4 +pos,test,1465,POS-C009942,CCOc1ccc(S(=O)(=O)NCC(=O)O)cn1,[M+H]+,441391,441393,261.05397,50,20.0,CCOc1ncc(S(=O)(=O)NCC(=O)O)cc1,4 +pos,test,1466,POS-C009947,CCOc1ccc(S(=O)(=O)Nc2cccc(N3CCCS3(=O)=O)c2)cc1,[M+H]+,180597,180599,397.08864,7,30.0,CCOc1ccc(S(=O)(=O)Nc2cccc(N3CCCS3(=O)=O)c2)cc1,4 +pos,test,1467,POS-C009957,CCOc1ccc([C@@H]2C[C@H]2NC(=O)N2CC(=O)N(C)C(C)C2)cc1,[M+H]+,233276,233278,332.19687,104,20.0,CCOc1ccc([C@@H]2C[C@H]2NC(=O)N2CC(=O)N(C)C(C)C2)cc1,4 +pos,test,1468,POS-C009965,CCOc1ccc2c(c1)c(=O)c(C(=O)c1ccc(CC)cc1)cn2CC(=O)Nc1ccccc1OC,[M+H]+,553383,553385,485.2071,124,20.0,CCOc1ccc2c(c1)c(=O)c(C(=O)c1ccc(CC)cc1)cn2CC(=O)Nc1ccccc1OC,7 +pos,test,1469,POS-C009968,CCOc1ccc2cc(-c3nn(CC4CCN(C)CC4)c4ncnc(N)c34)ccc2n1,[M+H]+,357256,357258,418.23498,5,20.0,CCOc1nc2c(cc1)cc(-c1nn(CC3CCN(C)CC3)c3ncnc(N)c13)cc2,7 +pos,test,1470,POS-C009970,CCOc1ccc2cc(S(=O)(=O)N3CCCCCC3)ccc2c1,[M+H]+,229809,229811,334.14714,34,60.0,CCOc1ccc2cc(S(=O)(=O)N3CCCCCC3)ccc2c1,7 +pos,test,1471,POS-C009976,CCOc1ccc2ccccc2c1C(=O)N1C[C@H](O)C[C@H](O)C1,[M+H]+,222841,222843,316.15433,16,20.0,CCOc1c(C(=O)N2C[C@H](O)C[C@H](O)C2)c2ccccc2cc1,4 +pos,test,1472,POS-C009978,CCOc1ccc2ccccc2c1C(=O)NC1CCCCCC1,[M+H]+,295877,295879,312.19581,4,30.0,CCOc1ccc2ccccc2c1C(=O)NC1CCCCCC1,7 +pos,test,1473,POS-C009981,CCOc1ccc2ccccc2c1C(=O)NCC1CCN(C(C)C)CC1,[M+H]+,345018,345020,355.238,37,60.0,CCOc1c(C(=O)NCC2CCN(C(C)C)CC2)c2ccccc2cc1,7 +pos,test,1474,POS-C009992,CCOc1ccc2ccccc2c1CNCCCN(CC)CC,[M+H]+,300787,300789,315.24309,17,20.0,CCOc1ccc2ccccc2c1CNCCCN(CC)CC,7 +pos,test,1475,POS-C010002,CCOc1ccc2nc(NC(=O)c3ccccc3C)sc2c1,[M+H]+,164644,164646,313.10053,18,20.0,CCOc1ccc2nc(NC(=O)c3ccccc3C)sc2c1,9 +pos,test,1476,POS-C010009,CCOc1ccc2nc(S(N)(=O)=O)sc2c1,[M+H]+,439576,439578,259.02056,38,60.0,CCOc1cc2c(cc1)nc(S(N)(=O)=O)s2,4 +pos,test,1477,POS-C010012,CCOc1ccc2nc(Sc3ncccc3C(=O)O)sc2c1,[M+H]+,84119,84121,333.03621,17,20.0,CCOc1cc2c(cc1)nc(Sc1c(C(=O)O)cccn1)s2,7 +pos,test,1478,POS-C010013,CCOc1ccc2nc3cc(N)ccc3c(N)c2c1,[M+H]+,90401,90403,254.12879,10,45.0,CCOc1ccc2nc3cc(N)ccc3c(N)c2c1,28 +pos,test,1479,POS-C010020,CCOc1cccc(/C=N/NC(=O)COc2ccc3ccccc3c2)c1,[M+H]+,308616,308618,349.15467,26,20.0,CCOc1cccc(/C=N/NC(=O)COc2ccc3ccccc3c2)c1,4 +pos,test,1480,POS-C010025,CCOc1cccc(CN2CCc3nc(N4CCN(c5ccccc5)CC4)ncc3C2)c1,[M+H]+,387967,387969,430.26014,44,60.0,CCOc1cccc(CN2CCc3nc(N4CCN(c5ccccc5)CC4)ncc3C2)c1,4 +pos,test,1481,POS-C010026,CCOc1cccc(CNC(=O)CCc2nnc3c4cc(-c5ccccc5)nn4ccn23)c1,[M+H]+,376102,376104,441.20335,29,60.0,CCOc1cccc(CNC(=O)CCc2nnc3c4cc(-c5ccccc5)nn4ccn23)c1,4 +pos,test,1482,POS-C010038,CCOc1cccc(NC(=O)NC2(C)CCC(F)(F)CC2)n1,[M+H]+,107833,107835,314.16746,10,30.0,CCOc1cccc(NC(=O)NC2(C)CCC(F)(F)CC2)n1,7 +pos,test,1483,POS-C010044,CCOc1cccc(S(=O)(=O)NC(=O)C(C)n2ccc(C(F)(F)F)n2)c1,[M+H]+,513298,513300,392.08864,25,20.0,CCOc1cc(S(=O)(=O)NC(=O)C(C)n2ccc(C(F)(F)F)n2)ccc1,4 +pos,test,1484,POS-C010045,CCOc1cccc2[nH]cc(CC(=O)NCC3(c4ccccn4)CCC3)c12,[M+H]+,339351,339353,364.20195,5,30.0,CCOc1c2c(CC(=O)NCC3(c4ccccn4)CCC3)c[nH]c2ccc1,7 +pos,test,1485,POS-C010051,CCOc1cccc2sc(N3CCN(c4nc(C(F)F)cc(=O)[nH]4)CC3)nc12,[M+H]+,212855,212857,408.13003,39,20.0,CCOc1cccc2sc(N3CCN(c4nc(C(F)F)cc(=O)[nH]4)CC3)nc12,4 +pos,test,1486,POS-C010054,CCOc1ccccc1-c1cc(=O)c2ccc(NC(=O)c3ccncc3)cc2o1,[M+H]+,348221,348223,387.13393,92,20.0,CCOc1ccccc1-c1cc(=O)c2ccc(NC(=O)c3ccncc3)cc2o1,7 +pos,test,1487,POS-C010075,CCOc1ccccc1C(=O)N1CCC(n2c(=O)[nH]c3ncccc3c2=O)CC1,[M+H]+,313961,313963,395.17138,17,60.0,CCOc1ccccc1C(=O)N1CCC(n2c(=O)[nH]c3ncccc3c2=O)CC1,7 +pos,test,1488,POS-C010080,CCOc1ccccc1C(=O)N1CCCC1C(=O)Nc1cccc(C(=O)NC)c1,[M+H]+,339675,339677,396.19178,54,20.0,CCOc1ccccc1C(=O)N1CCCC1C(=O)Nc1cccc(C(=O)NC)c1,7 +pos,test,1489,POS-C010083,CCOc1ccccc1C(=O)N1CCN(C)c2nc(OC)ccc21,[M+H]+,221023,221025,328.16557,103,20.0,CCOc1ccccc1C(=O)N1CCN(C)c2c1ccc(OC)n2,7 +pos,test,1490,POS-C010090,CCOc1ccccc1C(=O)N1c2ccccc2CC1C(N)=O,[M+H]+,210409,210411,311.13902,20,15.0,CCOc1ccccc1C(=O)N1c2ccccc2CC1C(N)=O,4 +pos,test,1491,POS-C010100,CCOc1ccccc1C(=O)NCCN1CCc2sccc2C1,[M+H]+,475142,475144,331.14747,25,60.0,CCOc1ccccc1C(=O)NCCN1CCc2c(ccs2)C1,7 +pos,test,1492,POS-C010105,CCOc1ccccc1C(=O)NCc1coc(-c2ccc(OC(F)F)c(OC(C)C)c2)n1,[M+H]+,353230,353232,447.1726,19,30.0,CCOc1ccccc1C(=O)NCc1coc(-c2cc(OC(C)C)c(OC(F)F)cc2)n1,12 +pos,test,1493,POS-C010114,CCOc1ccccc1C(=O)Nc1cccc(NC(=O)c2ccccc2)c1,[M+H]+,331593,331595,361.15467,25,30.0,CCOc1ccccc1C(=O)Nc1cccc(NC(=O)c2ccccc2)c1,7 +pos,test,1494,POS-C010126,CCOc1ccccc1CNC(=O)Cn1c(CC)nc2onc(C)c2c1=O,[M+H]+,260441,260443,371.17138,26,30.0,CCOc1ccccc1CNC(=O)Cn1c(CC)nc2c(c(C)no2)c1=O,4 +pos,test,1495,POS-C010128,CCOc1ccccc1CNC(=O)NC1CCC(C(=O)NC)CC1,[M+H]+,236030,236032,334.21252,108,20.0,CCOc1ccccc1CNC(=O)NC1CCC(C(=O)NC)CC1,7 +pos,test,1496,POS-C010133,CCOc1ccccc1N1C(=O)C2C3C=CC(C4CC34)C2C1=O,[M+H]+,250698,250700,310.14377,11,30.0,CCOc1ccccc1N1C(=O)C2C3C=CC(C4CC34)C2C1=O,4 +pos,test,1497,POS-C010134,CCOc1ccccc1N1CCN(C(=O)Cc2cc3ccccc3c(=O)[nH]2)CC1,[M+H]+,354807,354809,392.19687,17,20.0,CCOc1ccccc1N1CCN(C(=O)Cc2cc3ccccc3c(=O)[nH]2)CC1,7 +pos,test,1498,POS-C010148,CCOc1ccccc1NC(=O)Cn1nc(C2CC2)ccc1=O,[M+H]+,175838,175840,314.14992,99,20.0,CCOc1ccccc1NC(=O)Cn1nc(C2CC2)ccc1=O,4 +pos,test,1499,POS-C010149,CCOc1ccccc1NC(=O)N(CCOC)Cc1ccsc1,[M+H]+,186949,186951,335.14239,51,20.0,CCOc1ccccc1NC(=O)N(CCOC)Cc1cscc1,12 +pos,test,1500,POS-C010156,CCOc1ccccc1NC(=O)N1CCN(Cc2nnnn2-c2ccc(F)c(F)c2)CC1,[M+H]+,315231,315233,444.1954,43,20.0,CCOc1ccccc1NC(=O)N1CCN(Cc2nnnn2-c2ccc(F)c(F)c2)CC1,4 +pos,test,1501,POS-C010161,CCOc1ccccc1NC(=O)NCc1cc(C)nc(N(C)C)n1,[M+H]+,191286,191288,330.19245,20,30.0,CCOc1ccccc1NC(=O)NCc1cc(C)nc(N(C)C)n1,4 +pos,test,1502,POS-C010174,CCOc1ccccc1OCC(=O)N/N=C(\C)c1cccs1,[M+H]+,134987,134989,319.11109,45,20.0,CCOc1ccccc1OCC(=O)N/N=C(\C)c1cccs1,7 +pos,test,1503,POS-C010180,CCOc1ccccc1S(=O)(=O)N1C2CCC1CC(SC)C2,[M+H]+,520896,520898,342.11921,68,20.0,CCOc1ccccc1S(=O)(=O)N1C2CCC1CC(SC)C2,7 +pos,test,1504,POS-C010186,CCOc1ccccc1S(=O)(=O)Nc1cccc(-c2cnc3n2CCC3)c1,[M+H]+,285030,285032,384.13764,9,20.0,CCOc1ccccc1S(=O)(=O)Nc1cccc(-c2cnc3CCCn23)c1,6 +pos,test,1505,POS-C010193,CCOc1ccnc(N[C@@H]2CCN(c3nc(C(=O)N(C)C)nc(C)c3C)C2)n1,[M+H]+,270756,270758,386.2299,66,20.0,CCOc1nc(N[C@@H]2CCN(c3nc(C(=O)N(C)C)nc(C)c3C)C2)ncc1,7 +pos,test,1506,POS-C010201,CCOc1cn(-c2ccc(F)cc2C)nc1C(=O)Nc1ccc(Oc2ccnc3cc(OC)c(OC)cc23)c(F)c1,[M+H]+,405273,405275,561.1944,30,60.0,CCOc1cn(-c2c(C)cc(F)cc2)nc1C(=O)Nc1cc(F)c(Oc2c3cc(OC)c(OC)cc3ncc2)cc1,3 +pos,test,1507,POS-C010202,CCOc1cn(-c2ccccc2)nc1C(=O)N1CCN(c2ncccn2)CC1,[M+H]+,288119,288121,379.1877,150,20.0,CCOc1cn(-c2ccccc2)nc1C(=O)N1CCN(c2ncccn2)CC1,7 +pos,test,1508,POS-C010208,CCOc1cnc(-c2noc(C3CCN(S(=O)(=O)NC)CC3)n2)cn1,[M+H]+,76240,76242,369.13395,32,20.0,CCOc1ncc(-c2noc(C3CCN(S(=O)(=O)NC)CC3)n2)nc1,7 +pos,test,1509,POS-C010209,CCOc1coc(C(=O)NCCCc2ccccc2)cc1=O,[M+H]+,468914,468916,302.13868,22,20.0,CCOc1coc(C(=O)NCCCc2ccccc2)cc1=O,7 +pos,test,1510,POS-C010225,CCOc1nc2cccc(C(=O)OC)c2n1Cc1ccc(-c2ccccc2C#N)cc1,[M+H]+,374113,374115,412.16557,43,60.0,CCOc1nc2cccc(C(=O)OC)c2n1Cc1ccc(-c2ccccc2C#N)cc1,12 +pos,test,1511,POS-C010234,CCOc1ncccc1-c1noc(C(NC(C)=O)C2CCCC2)n1,[M+H]+,188522,188524,331.17647,53,60.0,CCOc1c(-c2noc(C(NC(C)=O)C3CCCC3)n2)cccn1,7 +pos,test,1512,POS-C010238,CCOc1ncccc1C(=O)N1CCC(Oc2nccnc2C#N)C1,[M+H]+,169133,169135,340.14042,25,60.0,CCOc1ncccc1C(=O)N1CCC(Oc2nccnc2C#N)C1,7 +pos,test,1513,POS-C010240,CCOc1ncccc1C(=O)N1CCN(Cc2ccccc2)CC1,[M+H]+,480469,480471,326.1863,71,20.0,CCOc1ncccc1C(=O)N1CCN(Cc2ccccc2)CC1,7 +pos,test,1514,POS-C010243,CCOc1ncccc1C(=O)Nc1sc(C)c(C)c1C(=O)OC,[M+H]+,135213,135215,335.106,9,20.0,CCOc1ncccc1C(=O)Nc1sc(C)c(C)c1C(=O)OC,4 +pos,test,1515,POS-C010250,CCOc1ncccc1CN(C)C(=O)c1ccc(OC)nc1OC,[M+H]+,183960,183962,332.16048,13,30.0,CCOc1ncccc1CN(C)C(=O)c1ccc(OC)nc1OC,7 +pos,test,1516,POS-C010251,CCOc1ncccc1CN(C)C(=O)c1ccc2c(c1)OCO2,[M+H]+,171700,171702,315.13393,16,20.0,CCOc1ncccc1CN(C)C(=O)c1ccc2c(c1)OCO2,7 +pos,test,1517,POS-C010266,CCOc1ncccc1S(=O)(=O)NC(=O)c1ccc(-n2cnnc2)cc1,[M+H]+,461959,461961,374.09175,132,20.0,CCOc1c(S(=O)(=O)NC(=O)c2ccc(-n3cnnc3)cc2)cccn1,4 +pos,test,1518,POS-C010271,CCOc1nccnc1N1CCC(NC(=O)c2ccc(C#N)cc2)C1,[M+H]+,215087,215089,338.16115,41,60.0,CCOc1nccnc1N1CCC(NC(=O)c2ccc(C#N)cc2)C1,7 +pos,test,1519,POS-C010274,CCOc1nccnc1NC1CCN(C(=O)c2ccnn2CC)CC1,[M+H]+,193652,193654,345.20335,5,20.0,CCOc1nccnc1NC1CCN(C(=O)c2ccnn2CC)CC1,7 +pos,test,1520,POS-C010298,CCS(=O)(=O)N1CCC(NC(=O)NCc2ccc(F)cc2C(F)(F)F)CC1,[M+H]+,463559,463561,412.13125,13,20.0,CCS(=O)(=O)N1CCC(NC(=O)NCc2c(C(F)(F)F)cc(F)cc2)CC1,7 +pos,test,1521,POS-C010307,CCS(=O)(=O)N1CCN(C(=O)N2CCOCC2)CC1,[M+H]+,19250,19252,292.13255,35,60.0,CCS(=O)(=O)N1CCN(C(=O)N2CCOCC2)CC1,7 +pos,test,1522,POS-C010321,CCS(=O)(=O)NCC1CCN(Cc2ccccc2SC)CC1,[M+H]+,154063,154065,343.15085,37,20.0,CCS(=O)(=O)NCC1CCN(Cc2ccccc2SC)CC1,7 +pos,test,1523,POS-C010341,CCS(=O)(=O)c1ccc(Oc2cc(O[C@@H](C)CO)cc(C(=O)Nc3ccn(C)n3)c2)cn1,[M+H]+,318757,318759,461.14893,14,45.0,CCS(=O)(=O)c1ncc(Oc2cc(O[C@@H](C)CO)cc(C(=O)Nc3nn(C)cc3)c2)cc1,7 +pos,test,1524,POS-C010345,CCS(=O)(=O)c1ccccc1C(=O)Nc1ccccc1-c1nc2ccccc2[nH]1,[M+H]+,330571,330573,406.12199,13,30.0,CCS(=O)(=O)c1ccccc1C(=O)Nc1ccccc1-c1nc2ccccc2[nH]1,7 +pos,test,1525,POS-C010359,CCSCc1cccc(NC(=O)c2cc(C(C)C)n(C)n2)c1,[M+H]+,190691,190693,318.16346,14,20.0,CCSCc1cc(NC(=O)c2nn(C)c(C(C)C)c2)ccc1,7 +pos,test,1526,POS-C010361,CCSc1ccc(-c2nn(-c3ccccc3)cc2C=O)cc1,[M+H]+,527905,527907,309.10561,27,45.0,CCSc1ccc(-c2nn(-c3ccccc3)cc2C=O)cc1,4 +pos,test,1527,POS-C010364,CCSc1ccc2c(c1)N(CCCN1CCN(C)CC1)c1ccccc1S2,[M+H]+,344561,344563,400.18757,16,20.0,CCSc1cc2c(cc1)Sc1ccccc1N2CCCN1CCN(C)CC1,15 +pos,test,1528,POS-C010365,CCSc1cccc(C(=O)Nc2ccc3nc(C)sc3c2)c1,[M+H]+,164981,164983,329.07768,115,20.0,CCSc1cccc(C(=O)Nc2ccc3nc(C)sc3c2)c1,12 +pos,test,1529,POS-C010370,CCSc1cccnc1C(=O)N1CCC(C)(C#N)CC1,[M+H]+,103533,103535,290.13216,46,60.0,CCSc1c(C(=O)N2CCC(C)(C#N)CC2)nccc1,7 +pos,test,1530,POS-C010374,CCSc1nc(N2CCOCC2)c2c(c1C#N)CC(C)(C)SC2,[M+H]+,190807,190809,350.13553,150,20.0,CCSc1nc(N2CCOCC2)c2c(c1C#N)CC(C)(C)SC2,9 +pos,test,1531,POS-C010375,CCSc1nc(NCC(C)C)c2cnn(CCNC(=O)c3cccs3)c2n1,[M+H]+,232506,232508,405.15258,10,60.0,CCSc1nc(NCC(C)C)c2cnn(CCNC(=O)c3cccs3)c2n1,7 +pos,test,1532,POS-C010378,CCSc1nc2ncc(-c3ccnc(N4CCN(C)CC4)n3)c(C)n2n1,[M+H]+,189253,189255,371.17609,27,20.0,CCSc1nn2c(C)c(-c3nc(N4CCN(C)CC4)ncc3)cnc2n1,4 +pos,test,1533,POS-C010381,CCSc1ncc(Cl)c(C(=O)NC(CC(C)C)C(=O)Nc2ccc(Br)cc2)n1,[M+H]+,257880,257882,485.04081,39,20.0,CCSc1ncc(Cl)c(C(=O)NC(CC(C)C)C(=O)Nc2ccc(Br)cc2)n1,4 +pos,test,1534,POS-C010392,CCSc1nnc(NC(=O)C2CCN(S(=O)(=O)c3cn(CC)cn3)CC2)s1,[M+H]+,514898,514900,431.09883,13,30.0,CCSc1nnc(NC(=O)C2CCN(S(=O)(=O)c3cn(CC)cn3)CC2)s1,7 +pos,test,1535,POS-C010396,CC[C@@H](C(=O)[C@@H](C)[C@@H](O)[C@H](C)CCc1ccc(C)c(O)c1C(=O)O)[C@H]1O[C@](CC)([C@H]2CC[C@](O)(CC)[C@H](C)O2)C[C@@H]1C,[M+H]+,414608,414610,591.38915,123,60.0,CC[C@@H](C(=O)[C@@H](C)[C@@H](O)[C@H](C)CCc1c(C(=O)O)c(O)c(C)cc1)[C@H]1O[C@](CC)([C@H]2CC[C@](O)(CC)[C@H](C)O2)C[C@@H]1C,20 +pos,test,1536,POS-C010402,CC[C@@H](C)[C@@H](CO)NC(=O)CCc1c(C)nc2cc(=O)[nH]n2c1C,[M+H]+,195983,195985,335.20777,150,20.0,CC[C@@H](C)[C@@H](CO)NC(=O)CCc1c(C)n2[nH]c(=O)cc2nc1C,4 +pos,test,1537,POS-C010410,CC[C@@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]([C@H](C)CC)OC(=O)[C@H](C(C)(C)O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C1=O,[M+H]+,428029,428031,1101.69583,42,20.0,CC[C@@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]([C@H](C)CC)OC(=O)[C@H](C(C)(C)O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C1=O,7 +pos,test,1538,POS-C010416,CC[C@@H](C)[C@H](NC(=O)Cc1ccc2c(c1)CCC(C)(C)O2)C(=O)O,[M+H]+,270979,270981,334.20128,79,20.0,CC[C@@H](C)[C@H](NC(=O)Cc1cc2c(cc1)OC(C)(C)CC2)C(=O)O,4 +pos,test,1539,POS-C010424,CC[C@@H](C)[C@H](NC(=O)[C@H](C)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O,[M+H]+,525606,525608,348.1554,22,20.0,CC[C@@H](C)[C@H](NC(=O)[C@H](C)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O,4 +pos,test,1540,POS-C010427,CC[C@@H](C)[C@H](NC(=O)c1ccc2ccn(C)c2c1)C(=O)O,[M+H]+,142485,142487,289.15467,23,15.0,CC[C@@H](C)[C@H](NC(=O)c1cc2c(cc1)ccn2C)C(=O)O,4 +pos,test,1541,POS-C010446,CC[C@@H]1CN2CC[C@]3(C(=O)Nc4ccccc43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC,[M+H]+,490834,490836,385.21218,150,20.0,CC[C@@H]1CN2CC[C@]3(C(=O)Nc4ccccc43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC,6 +pos,test,1542,POS-C010463,CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(O)ccc3nc2-1,[M+H]+,352559,352561,422.17105,8,20.0,CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4c(cc3Cn1c2=O)c(CN(C)C)c(O)cc4,15 +pos,test,1543,POS-C010473,CC[C@H](C(=O)N1CCCC[C@H]1C(=O)O)c1cc(OC)c(OC)c(OC)c1,[M+H]+,271019,271021,366.19111,9,20.0,CC[C@H](C(=O)N1CCCC[C@H]1C(=O)O)c1cc(OC)c(OC)c(OC)c1,7 +pos,test,1544,POS-C010486,CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccccc2)NC1=O,[M+H]+,419744,419746,779.44504,22,20.0,CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccccc2)NC1=O,3 +pos,test,1545,POS-C010489,CC[C@H](C)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)[C@@H](C)CC,[M+H]+,197816,197818,342.23873,11,30.0,CC[C@H](C)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)[C@@H](C)CC,4 +pos,test,1546,POS-C010494,CC[C@H](C)[C@H](NC(=O)C(C)N1CCC(Cc2ccccc2)CC1)C(=O)O,[M+H]+,326626,326628,361.24857,24,20.0,CC[C@H](C)[C@H](NC(=O)C(C)N1CCC(Cc2ccccc2)CC1)C(=O)O,7 +pos,test,1547,POS-C010498,CC[C@H](C)[C@H](NC(=O)[C@@H](N)CC(C)C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(N)=O,[M+H]+,423592,423594,899.55017,27,30.0,CC[C@H](C)[C@H](NC(=O)[C@@H](N)CC(C)C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(N)=O,7 +pos,test,1548,POS-C010508,CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)O,[M+H]+,420118,420120,899.47338,6,45.0,CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)O,3 +pos,test,1549,POS-C010513,CC[C@H](C)[C@H](NC(C)=O)C(=O)N1CCC(c2noc(-c3ccccc3OC)n2)CC1,[M+H]+,345250,345252,415.23398,5,15.0,CC[C@H](C)[C@H](NC(C)=O)C(=O)N1CCC(c2noc(-c3ccccc3OC)n2)CC1,7 +pos,test,1550,POS-C010529,CC[C@H](Nc1cc(C)nc2c(-c3ccc(OC)cc3C)c(C)nn12)c1nc(C)no1,[M+H]+,341336,341338,407.219,8,45.0,CC[C@H](Nc1cc(C)nc2c(-c3c(C)cc(OC)cc3)c(C)nn12)c1nc(C)no1,4 +pos,test,1551,POS-C010530,CC[C@H](Nc1ncnc2nc[nH]c12)c1nc2cccc(F)c2c(=O)n1-c1ccccc1,[M+H]+,329296,329298,416.16296,50,20.0,CC[C@H](Nc1c2[nH]cnc2ncn1)c1nc2c(c(F)ccc2)c(=O)n1-c1ccccc1,15 +pos,test,1552,POS-C010531,CC[C@H](Nc1ncnc2nc[nH]c12)c1oc2ccccc2c(=O)c1-c1cccc(F)c1,[M+H]+,348166,348168,416.15173,7,20.0,CC[C@H](Nc1c2[nH]cnc2ncn1)c1c(-c2cc(F)ccc2)c(=O)c2ccccc2o1,6 +pos,test,1553,POS-C010550,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN2CCCCC2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCC1,[M+H]+,420471,420473,734.53139,3,20.0,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN2CCCCC2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCC1,4 +pos,test,1554,POS-C010552,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,[M+H]+,423069,423071,916.52643,28,20.0,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,23 +pos,test,1555,POS-C010553,CC[C@H]1OC(=O)C[C@@H](OC(C)=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,[M+H]+,425733,425735,1042.59451,21,20.0,CC[C@H]1OC(=O)C[C@@H](OC(C)=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,7 +pos,test,1556,POS-C010555,CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](C)C[C@@H](C)C(=O)/C=C/[C@]1(C)O,[M+H]+,401419,401421,526.33744,5,60.0,CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](C)C[C@@H](C)C(=O)/C=C/[C@]1(C)O,7 +pos,test,1557,POS-C010556,CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cnc(-c4cccnc4)c3)C(=O)O[C@]12C,[M+H]+,421852,421854,812.48042,4,20.0,CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cnc(-c4cnccc4)c3)C(=O)O[C@]12C,4 +pos,test,1558,POS-C010561,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O,[M+H]+,499410,499412,749.5158,19,60.0,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O,12 +pos,test,1559,POS-C010573,CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1,[M+H]+,422883,422885,825.40692,26,20.0,CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3c(OC)cc4c(c3)[C@@]35CCN6CC=C[C@@](CC)([C@@H](OC(C)=O)[C@](O)(C(=O)OC)[C@@H]3N4C=O)[C@H]65)C2)C1,3 +pos,test,1560,POS-C010575,CC[C@]12C=CCN3CC[C@@]4(c5ccc(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)OC)[C@@H]1OC(C)=O)[C@@H]32,[M+H]+,381125,381127,457.23331,25,30.0,CC[C@]12C=CCN3CC[C@@]4(c5c(cc(OC)cc5)N(C)[C@H]4[C@@](O)(C(=O)OC)[C@@H]1OC(C)=O)[C@@H]32,4 +pos,test,1561,POS-C010589,CCc1[nH]nc(NC(=O)c2cc(C(C)C)oc2C)c1C,[M+H]+,108323,108325,276.17065,39,20.0,CCc1c(C)c(NC(=O)c2c(C)oc(C(C)C)c2)n[nH]1,7 +pos,test,1562,POS-C010599,CCc1c(C#N)c(S[C@@H](C(N)=O)c2ccccc2)nc(N(C)C)c1C#N,[M+H]+,479316,479318,366.13831,41,20.0,CCc1c(C#N)c(N(C)C)nc(S[C@@H](C(N)=O)c2ccccc2)c1C#N,4 +pos,test,1563,POS-C010611,CCc1c(C(=O)NN2C(=O)C3C4CCC(O4)C3C2=O)csc1C,[M+H]+,135163,135165,335.106,13,15.0,CCc1c(C)scc1C(=O)NN1C(=O)C2C3CCC(O3)C2C1=O,4 +pos,test,1564,POS-C010624,CCc1c(C(=O)Nc2cccnc2Cl)nnn1-c1ccccc1,[M+H]+,120168,120170,328.09596,150,20.0,CCc1c(C(=O)Nc2cccnc2Cl)nnn1-c1ccccc1,9 +pos,test,1565,POS-C010639,CCc1c(C(=O)OC)ncc2[nH]c3cc(OC)c(OC)cc3c12,[M+H]+,171642,171644,315.13393,14,30.0,CCc1c2c(cnc1C(=O)OC)[nH]c1cc(OC)c(OC)cc12,7 +pos,test,1566,POS-C010640,CCc1c(C(=O)n2nc(C)cc2C)nnn1-c1ccc(OC(F)F)cc1,[M+H]+,166459,166461,362.14231,18,20.0,CCc1c(C(=O)n2nc(C)cc2C)nnn1-c1ccc(OC(F)F)cc1,7 +pos,test,1567,POS-C010642,CCc1c(C)[nH]c(SCCOc2ccc(OC(C)C)cc2)nc1=O,[M+H]+,231026,231028,349.15804,31,30.0,CCc1c(C)[nH]c(SCCOc2ccc(OC(C)C)cc2)nc1=O,4 +pos,test,1568,POS-C010644,CCc1c(C)[nH]c2c1C(=O)C(CN1CCOCC1)CC2,[M+H]+,521010,521012,277.19105,5,20.0,CCc1c(C)[nH]c2c1C(=O)C(CN1CCOCC1)CC2,15 +pos,test,1569,POS-C010645,CCc1c(C)c(C#N)c2nc3ccccc3n2c1NCC1CCCO1,[M+H]+,539529,539531,335.18664,6,20.0,CCc1c(C)c(C#N)c2nc3ccccc3n2c1NCC1CCCO1,5 +pos,test,1570,POS-C010648,CCc1c(C)nc(C)nc1N1CCN(c2nc(C)cc(C)n2)CC1,[M+H]+,235494,235496,327.22917,26,45.0,CCc1c(C)nc(C)nc1N1CCN(c2nc(C)cc(C)n2)CC1,7 +pos,test,1571,POS-C010649,CCc1c(C)nc(C2CC2)nc1N1CCN(c2c(C)c(C)nc3ncnn23)CC1,[M+H]+,324681,324683,393.25097,24,45.0,CCc1c(C)nc(C2CC2)nc1N1CCN(c2c(C)c(C)nc3ncnn23)CC1,7 +pos,test,1572,POS-C010652,CCc1c(C)nc2ccccc2c1C(=O)O,[M+H]+,40747,40749,216.1019,3,20.0,CCc1c(C(=O)O)c2ccccc2nc1C,5 +pos,test,1573,POS-C010657,CCc1c(C)ncnc1N1CCN(c2ncc(C#N)cc2Cl)CC1,[M+H]+,174256,174258,343.14325,9,15.0,CCc1c(C)ncnc1N1CCN(c2ncc(C#N)cc2Cl)CC1,7 +pos,test,1574,POS-C010659,CCc1c(C)sc(NC(=O)C2C(C)(C)C2(C)C)c1C(=O)OC,[M+H]+,471343,471345,324.16279,17,20.0,CCc1c(C)sc(NC(=O)C2C(C)(C)C2(C)C)c1C(=O)OC,4 +pos,test,1575,POS-C010669,CCc1c(O)cc(O)c(C(=O)c2ccc(OCCN3CCOCC3)c(OC)c2)c1CC(=O)N(CCOC)CCOC,[M+H]+,406968,406970,575.29631,40,60.0,CCc1c(CC(=O)N(CCOC)CCOC)c(C(=O)c2cc(OC)c(OCCN3CCOCC3)cc2)c(O)cc1O,6 +pos,test,1576,POS-C010670,CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC,[M+H]+,331726,331728,393.1445,18,45.0,CCc1c2Cn3c(cc4c(COC(=O)[C@]4(O)CC)c3=O)-c2nc2c1cc(O)cc2,4 +pos,test,1577,POS-C010690,CCc1cc(=O)n2nc(N(C)CC3CCN(c4ccncc4)CC3)sc2n1,[M+H]+,266082,266084,385.18051,55,20.0,CCc1cc(=O)n2nc(N(C)CC3CCN(c4ccncc4)CC3)sc2n1,5 +pos,test,1578,POS-C010692,CCc1cc(=O)nc(N2CCN(c3ccccc3Cl)CC2)[nH]1,[M+H]+,136951,136953,319.13201,150,20.0,CCc1cc(=O)nc(N2CCN(c3ccccc3Cl)CC2)[nH]1,7 +pos,test,1579,POS-C010722,CCc1cc(C(=O)O)cc(=O)[nH]1,[M+H]+,439000,439002,168.06552,46,20.0,CCc1cc(C(=O)O)cc(=O)[nH]1,7 +pos,test,1580,POS-C010736,CCc1cc(CNC(=O)NC2CCN(C3CCCC3)CC2)[nH]n1,[M+H]+,197523,197525,320.24449,36,30.0,CCc1n[nH]c(CNC(=O)NC2CCN(C3CCCC3)CC2)c1,4 +pos,test,1581,POS-C010739,CCc1cc(N2CC3CN(c4ncnc(C)c4C)CC3C2)ncn1,[M+H]+,232224,232226,325.21352,11,20.0,CCc1cc(N2CC3CN(c4ncnc(C)c4C)CC3C2)ncn1,5 +pos,test,1582,POS-C010742,CCc1cc(N2CCC(NCc3ccc4nc[nH]c4c3)CC2)ncn1,[M+H]+,265936,265938,337.21352,15,30.0,CCc1cc(N2CCC(NCc3cc4c(cc3)nc[nH]4)CC2)ncn1,4 +pos,test,1583,POS-C010749,CCc1cc(N2CCCC(CCC(=O)O)C2)ncn1,[M+H]+,76681,76683,264.17065,53,60.0,CCc1cc(N2CCCC(CCC(=O)O)C2)ncn1,11 +pos,test,1584,POS-C010750,CCc1cc(N2CCCC(Nc3cc(COC)nc(C(C)(C)C)n3)C2)ncn1,[M+H]+,544090,544092,385.27104,9,20.0,CCc1cc(N2CCCC(Nc3nc(C(C)(C)C)nc(COC)c3)C2)ncn1,7 +pos,test,1585,POS-C010760,CCc1cc(N2CCN(c3ccnc(C)n3)CC2)nc(SC)n1,[M+H]+,520773,520775,331.16994,57,60.0,CCc1cc(N2CCN(c3ccnc(C)n3)CC2)nc(SC)n1,7 +pos,test,1586,POS-C010762,CCc1cc(N2CCN(c3nccc(N4CCCC4)n3)CC2)ncn1,[M+H]+,234147,234149,340.22442,45,20.0,CCc1cc(N2CCN(c3nccc(N4CCCC4)n3)CC2)ncn1,7 +pos,test,1587,POS-C010764,CCc1cc(N2CCOC(C(=O)N3CCOCC3)C2)ncn1,[M+H]+,111157,111159,307.17647,40,60.0,CCc1cc(N2CCOC(C(=O)N3CCOCC3)C2)ncn1,5 +pos,test,1588,POS-C010781,CCc1cc(Nc2nccc(-c3c(-c4ccc(OC)c(C(=O)Nc5c(F)cccc5F)c4)nc4ccccn34)n2)c(OC)cc1N1CCC(N2CCN(S(C)(=O)=O)CC2)CC1,[M+H]+,422132,422134,852.34617,3,60.0,CCc1cc(Nc2nccc(-c3c(-c4cc(C(=O)Nc5c(F)cccc5F)c(OC)cc4)nc4ccccn34)n2)c(OC)cc1N1CCC(N2CCN(S(C)(=O)=O)CC2)CC1,3 +pos,test,1589,POS-C010782,CCc1cc(O)c(F)cc1-c1ccc2c(-c3nc4c([nH]3)CN(C3CCN(C)CC3)CC4)n[nH]c2c1,[M+H]+,394321,394323,475.26161,8,60.0,CCc1cc(O)c(F)cc1-c1cc2c(cc1)c(-c1nc3c(CN(C4CCN(C)CC4)CC3)[nH]1)n[nH]2,4 +pos,test,1590,POS-C010788,CCc1cc2c(=O)c(-c3nc4ccccc4s3)coc2c(CN2CCCCC2)c1O,[M+H]+,365393,365395,421.15804,10,30.0,CCc1c(O)c(CN2CCCCC2)c2occ(-c3nc4ccccc4s3)c(=O)c2c1,14 +pos,test,1591,POS-C010794,CCc1cc2c(N3CCC(C(=O)NC(C)(C)C)C3)ncnc2s1,[M+H]+,193451,193453,333.17436,15,45.0,CCc1cc2c(N3CCC(C(=O)NC(C)(C)C)C3)ncnc2s1,7 +pos,test,1592,POS-C010797,CCc1cc2c(N3CCN(c4ccccn4)CC3)ncnc2s1,[M+H]+,177749,177751,326.14339,11,45.0,CCc1cc2c(N3CCN(c4ccccn4)CC3)ncnc2s1,7 +pos,test,1593,POS-C010805,CCc1cc2c(cc(C(=O)NCc3cccs3)n2C)s1,[M+H]+,457454,457456,305.07768,47,20.0,CCc1cc2c(cc(C(=O)NCc3cccs3)n2C)s1,7 +pos,test,1594,POS-C010807,CCc1cc2c(cc1-c1cnn(CC(=O)N(C)C)c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O,[M+H]+,398258,398260,466.22375,150,20.0,CCc1cc2c(cc1-c1cn(CC(=O)N(C)C)nc1)C(C)(C)c1c(C2=O)c2c(cc(C#N)cc2)[nH]1,4 +pos,test,1595,POS-C010808,CCc1cc2c(cc1CC)CC(NC[C@H](O)c1ccc(O)c3[nH]c(=O)ccc13)C2,[M+H]+,368741,368743,393.21727,20,15.0,CCc1c(CC)cc2CC(NC[C@H](O)c3c4ccc(=O)[nH]c4c(O)cc3)Cc2c1,31 +pos,test,1596,POS-C010818,CCc1ccc(-c2ccc(SCc3ccccn3)nn2)cc1,[M+H]+,207862,207864,308.1216,13,20.0,CCc1ccc(-c2ccc(SCc3ccccn3)nn2)cc1,7 +pos,test,1597,POS-C010821,CCc1ccc(-c2csc(Nc3ccc(S(=O)(=O)Nc4cc(OC)nc(OC)n4)cc3)n2)cc1,[M+H]+,547044,547046,498.12642,23,45.0,CCc1ccc(-c2csc(Nc3ccc(S(=O)(=O)Nc4cc(OC)nc(OC)n4)cc3)n2)cc1,4 +pos,test,1598,POS-C010824,CCc1ccc(-c2nc3ccccn3c2CNCc2ccc(OC)cc2)cc1,[M+H]+,548929,548931,372.20704,8,45.0,CCc1ccc(-c2nc3ccccn3c2CNCc2ccc(OC)cc2)cc1,7 +pos,test,1599,POS-C010829,CCc1ccc(-n2cc(C(=O)O)nn2)cc1,[M+H]+,11747,11749,218.0924,68,60.0,CCc1ccc(-n2cc(C(=O)O)nn2)cc1,7 +pos,test,1600,POS-C010830,CCc1ccc(-n2cc(C(=O)OC)c3ccccc3c2=O)cc1,[M+H]+,244252,244254,308.12812,56,60.0,CCc1ccc(-n2cc(C(=O)OC)c3ccccc3c2=O)cc1,6 +pos,test,1601,POS-C010837,CCc1ccc(/C=N/NC(=O)c2cccc(N(C)C)c2)s1,[M+H]+,139755,139757,302.13216,70,60.0,CCc1ccc(/C=N/NC(=O)c2cccc(N(C)C)c2)s1,7 +pos,test,1602,POS-C010851,CCc1ccc(C(=O)NCCNC(=O)c2cccs2)cc1,[M+H]+,134832,134834,303.11617,79,20.0,CCc1ccc(C(=O)NCCNC(=O)c2cccs2)cc1,4 +pos,test,1603,POS-C010858,CCc1ccc(C(=O)Nc2cc(-c3ccn[nH]3)sc2C)cc1,[M+H]+,168537,168539,312.11651,18,20.0,CCc1ccc(C(=O)Nc2cc(-c3ccn[nH]3)sc2C)cc1,8 +pos,test,1604,POS-C010864,CCc1ccc(C(C)NC(=O)c2ccnc3c(NC(C)=O)cccc23)cc1,[M+H]+,335995,335997,362.1863,30,20.0,CCc1ccc(C(C)NC(=O)c2ccnc3c(NC(C)=O)cccc23)cc1,4 +pos,test,1605,POS-C010888,CCc1ccc(Cc2ccc3c(c2)[C@]2(OC3)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,[M+H]+,490704,490706,387.18021,9,20.0,CCc1ccc(Cc2cc3c(cc2)CO[C@]32O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,9 +pos,test,1606,POS-C010892,CCc1ccc(N2C(=O)CC(Cn3nc(C)cc3C)C2=O)cc1,[M+H]+,530651,530653,312.17065,16,30.0,CCc1ccc(N2C(=O)CC(Cn3nc(C)cc3C)C2=O)cc1,8 +pos,test,1607,POS-C010895,CCc1ccc(NC(=O)C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C(=O)O)cc1,[M+H]+,495640,495642,462.15473,19,20.0,CCc1ccc(NC(=O)C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C(=O)O)cc1,7 +pos,test,1608,POS-C010897,CCc1ccc(NC(=O)COc2ccccc2-c2ccccc2)cc1,[M+H]+,333149,333151,332.1645,43,30.0,CCc1ccc(NC(=O)COc2ccccc2-c2ccccc2)cc1,7 +pos,test,1609,POS-C010907,CCc1ccc(NC(=O)Nc2ccccc2)cc1,[M+H]+,93242,93244,241.13354,32,60.0,CCc1ccc(NC(=O)Nc2ccccc2)cc1,20 +pos,test,1610,POS-C010909,CCc1ccc(NC(=O)c2c(C)oc3ncn(C4CCCCC4)c(=O)c23)cc1,[M+H]+,339498,339500,380.19687,13,20.0,CCc1ccc(NC(=O)c2c(C)oc3c2c(=O)n(C2CCCCC2)cn3)cc1,7 +pos,test,1611,POS-C010925,CCc1ccc(OCC(=O)Nc2ccc(-c3nc4ccccc4o3)c(O)c2)cc1,[M+H]+,349251,349253,389.14958,8,20.0,CCc1ccc(OCC(=O)Nc2ccc(-c3nc4ccccc4o3)c(O)c2)cc1,4 +pos,test,1612,POS-C010930,CCc1ccc(OCCCNS(=O)(=O)c2ccc(C3CNC(=O)C3)cc2)cc1,[M+H]+,488154,488156,403.1686,13,30.0,CCc1ccc(OCCCNS(=O)(=O)c2ccc(C3CNC(=O)C3)cc2)cc1,4 +pos,test,1613,POS-C010934,CCc1ccc(S(=O)(=O)N2CC(Oc3cc(C)oc(=O)c3)C2)cc1,[M+H]+,178173,178175,350.10567,21,20.0,CCc1ccc(S(=O)(=O)N2CC(Oc3cc(C)oc(=O)c3)C2)cc1,4 +pos,test,1614,POS-C010942,CCc1ccc(S(=O)(=O)NCc2nccc(N3CCCC3)n2)cc1,[M+H]+,188329,188331,347.15362,128,20.0,CCc1ccc(S(=O)(=O)NCc2nccc(N3CCCC3)n2)cc1,6 +pos,test,1615,POS-C010958,CCc1ccc2occ(C(=O)N3CCCCC3C(=O)NC)c2c1,[M+H]+,224363,224365,315.17032,15,30.0,CCc1cc2c(cc1)occ2C(=O)N1CCCCC1C(=O)NC,4 +pos,test,1616,POS-C010965,CCc1cccc(C)c1NC(=O)CC(NCc1ccccc1)C(=O)O,[M+H]+,483892,483894,341.18597,104,20.0,CCc1cccc(C)c1NC(=O)CC(NCc1ccccc1)C(=O)O,7 +pos,test,1617,POS-C010975,CCc1cccc(C)c1NC(=S)NC(=O)c1cc2ccccc2o1,[M+H]+,246160,246162,339.11617,13,20.0,CCc1cccc(C)c1NC(=S)NC(=O)c1cc2ccccc2o1,7 +pos,test,1618,POS-C010982,CCc1cccc(CC(=O)NC[C@H]2CNC[C@@H]2c2cncn2C)c1,[M+H]+,268807,268809,327.21794,56,60.0,CCc1cccc(CC(=O)NC[C@H]2CNC[C@@H]2c2cncn2C)c1,7 +pos,test,1619,POS-C010995,CCc1cccc(NC(=O)N2CCc3nc4cc(-c5ccccc5)[nH]n4c(=O)c3C2)c1,[M+H]+,364869,364871,414.19245,7,30.0,CCc1cccc(NC(=O)N2CCc3nc4cc(-c5ccccc5)[nH]n4c(=O)c3C2)c1,4 +pos,test,1620,POS-C011002,CCc1cccc2c(CC(=O)O)c[nH]c12,[M+H]+,449604,449606,204.1019,13,20.0,CCc1c2[nH]cc(CC(=O)O)c2ccc1,4 +pos,test,1621,POS-C011004,CCc1cccc2c1N(C)Cc1cc3c(cc1-2)OCO3,[M+H]+,169405,169407,268.1332,54,60.0,CCc1c2c(ccc1)-c1cc3c(cc1CN2C)OCO3,7 +pos,test,1622,POS-C011009,CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3,[M+H]+,185461,185463,288.15942,150,20.0,CCc1c2[nH]c3c(CCOC3(CC)CC(=O)O)c2ccc1,4 +pos,test,1623,POS-C011011,CCc1cccc2sc(N3CCOC(C(=O)NC4CC4)C3)nc12,[M+H]+,525548,525550,332.14272,12,20.0,CCc1cccc2sc(N3CCOC(C(=O)NC4CC4)C3)nc12,7 +pos,test,1624,POS-C011012,CCc1cccc2sc(NC(=O)c3ccc(Cl)s3)nc12,[M+H]+,56280,56282,323.00741,10,20.0,CCc1cccc2sc(NC(=O)c3ccc(Cl)s3)nc12,7 +pos,test,1625,POS-C011013,CCc1cccc2sc(NCCCN3CCCC3=O)nc12,[M+H]+,146105,146107,304.14781,33,60.0,CCc1c2nc(NCCCN3CCCC3=O)sc2ccc1,12 +pos,test,1626,POS-C011017,CCc1ccccc1-n1nnnc1SCC(=O)NCCc1c[nH]c2cc(OC)ccc12,[M+H]+,338485,338487,437.17542,102,20.0,CCc1ccccc1-n1nnnc1SCC(=O)NCCc1c[nH]c2c1ccc(OC)c2,12 +pos,test,1627,POS-C011020,CCc1ccccc1CC(=O)NC1CCOC2(C1)CC(C(=O)O)C2,[M+H]+,267972,267974,332.18563,43,30.0,CCc1ccccc1CC(=O)NC1CCOC2(C1)CC(C(=O)O)C2,4 +pos,test,1628,POS-C011040,CCc1ccccc1NC(=O)c1c(NC(=O)CN2CCOCC2)sc2c1CCC(C(C)(C)C)C2,[M+H]+,396154,396156,484.26284,16,60.0,CCc1ccccc1NC(=O)c1c(NC(=O)CN2CCOCC2)sc2c1CCC(C(C)(C)C)C2,5 +pos,test,1629,POS-C011045,CCc1ccccc1NC(=O)c1ncc(-c2ccc(OC)cc2)o1,[M+H]+,246366,246368,323.13902,33,20.0,CCc1ccccc1NC(=O)c1ncc(-c2ccc(OC)cc2)o1,4 +pos,test,1630,POS-C011062,CCc1cccnc1NC(=O)C1CCCN1C(=O)CC(C)(C)C,[M+H]+,235806,235808,318.2176,9,20.0,CCc1c(NC(=O)C2CCCN2C(=O)CC(C)(C)C)nccc1,7 +pos,test,1631,POS-C011064,CCc1cccnc1NC(=O)c1cc(C(C)C)n(C)n1,[M+H]+,514438,514440,273.17099,69,20.0,CCc1c(NC(=O)c2nn(C)c(C(C)C)c2)nccc1,7 +pos,test,1632,POS-C011065,CCc1ccn2ccnc2c1N1CCCN([C@@H](CC(N)=O)C2CCN(C(=O)[C@H]3C[C@@H]4CC[C@H]3O4)CC2)CC1,[M+H]+,404258,404260,523.33911,51,45.0,CCc1c(N2CCCN([C@@H](CC(N)=O)C3CCN(C(=O)[C@H]4C[C@@H]5CC[C@H]4O5)CC3)CC2)c2nccn2cc1,7 +pos,test,1633,POS-C011073,CCc1cn2c(n1)CC(C(=O)O)CC2,[M+H]+,503002,503004,195.1128,71,20.0,CCc1cn2CCC(C(=O)O)Cc2n1,5 +pos,test,1634,POS-C011074,CCc1cnc(C2=NC(C)(C(C)C)C(=O)N2)c(C(=O)O)c1,[M+H]+,103220,103222,290.14992,14,20.0,CCc1cc(C(=O)O)c(C2=NC(C)(C(C)C)C(=O)N2)nc1,7 +pos,test,1635,POS-C011082,CCc1cnc(N2CCC(N3CC(=O)N(C4CC4)C3=O)CC2)nc1,[M+H]+,191259,191261,330.19245,19,60.0,CCc1cnc(N2CCC(N3CC(=O)N(C4CC4)C3=O)CC2)nc1,9 +pos,test,1636,POS-C011084,CCc1cnc(N2CCC(c3nc(COc4ccc(-n5cnnn5)cc4)cs3)CC2)nc1,[M+H]+,338626,338628,449.18665,5,30.0,CCc1cnc(N2CCC(c3nc(COc4ccc(-n5cnnn5)cc4)cs3)CC2)nc1,7 +pos,test,1637,POS-C011088,CCc1cnc(N2CCN(CC(C)(O)C(F)(F)F)CC2)s1,[M+H]+,50929,50931,324.13519,13,60.0,CCc1cnc(N2CCN(CC(C)(O)C(F)(F)F)CC2)s1,6 +pos,test,1638,POS-C011091,CCc1cnc(N2CCN(c3ccc(N(C)C)nn3)CC2)nc1,[M+H]+,151812,151814,314.20877,65,20.0,CCc1cnc(N2CCN(c3ccc(N(C)C)nn3)CC2)nc1,7 +pos,test,1639,POS-C011099,CCc1cnc(OC2CCN(C(=O)Nc3ccccc3F)CC2)nc1,[M+H]+,220669,220671,345.17213,29,60.0,CCc1cnc(OC2CCN(C(=O)Nc3ccccc3F)CC2)nc1,4 +pos,test,1640,POS-C011101,CCc1cnc(OC2CCN(C(=O)c3cncc(F)c3)CC2)nc1,[M+H]+,174949,174951,331.15648,92,20.0,CCc1cnc(OC2CCN(C(=O)c3cncc(F)c3)CC2)nc1,4 +pos,test,1641,POS-C011104,CCc1cnc(OC2CCN(Cc3ncnn3C)CC2)nc1,[M+H]+,111433,111435,303.19279,31,20.0,CCc1cnc(OC2CCN(Cc3ncnn3C)CC2)nc1,12 +pos,test,1642,POS-C011107,CCc1cnc(OC2CCN(c3ncc(F)cn3)CC2)nc1,[M+H]+,458733,458735,304.15681,25,20.0,CCc1cnc(OC2CCN(c3ncc(F)cn3)CC2)nc1,4 +pos,test,1643,POS-C011116,CCc1cncnc1N1CCN(Cc2nc3ccc(C(F)(F)F)cc3[nH]2)CC1,[M+H]+,479628,479630,391.18525,48,20.0,CCc1cncnc1N1CCN(Cc2nc3c(cc(C(F)(F)F)cc3)[nH]2)CC1,4 +pos,test,1644,POS-C011120,CCc1csc(-c2ccc(N3CCN(C(=O)c4ccc(C#N)cc4F)CC3)nc2)n1,[M+H]+,331296,331298,422.14453,131,20.0,CCc1csc(-c2ccc(N3CCN(C(=O)c4ccc(C#N)cc4F)CC3)nc2)n1,7 +pos,test,1645,POS-C011122,CCc1csc(-n2cc(C(=O)N3CCC4OCCN(C)C4C3)cn2)n1,[M+H]+,470526,470528,362.16452,5,45.0,CCc1csc(-n2cc(C(=O)N3CCC4OCCN(C)C4C3)cn2)n1,7 +pos,test,1646,POS-C011129,CCc1n[nH]c(=O)c(CNC(=O)N2CCCN(C(C)=O)CC2)c1CC,[M+H]+,196707,196709,350.21867,11,20.0,CCc1n[nH]c(=O)c(CNC(=O)N2CCCN(C(C)=O)CC2)c1CC,4 +pos,test,1647,POS-C011138,CCc1nc(-c2cccc(-c3noc(CNS(=O)(=O)c4ccccc4)n3)c2)cs1,[M+H]+,278377,278379,427.08931,16,30.0,CCc1nc(-c2cccc(-c3noc(CNS(=O)(=O)c4ccccc4)n3)c2)cs1,7 +pos,test,1648,POS-C011143,CCc1nc(-c2csc(S(=O)(=O)N3CCCC(C(=O)Nc4ccc(F)c(Cl)c4)C3)c2)no1,[M+H]+,538214,538216,499.06713,63,20.0,CCc1nc(-c2csc(S(=O)(=O)N3CCCC(C(=O)Nc4ccc(F)c(Cl)c4)C3)c2)no1,4 +pos,test,1649,POS-C011145,CCc1nc(-n2cccc2)sc1C(=O)NCc1ccccc1Cl,[M+H]+,163471,163473,346.07754,43,60.0,CCc1nc(-n2cccc2)sc1C(=O)NCc1ccccc1Cl,7 +pos,test,1650,POS-C011152,CCc1nc(C(=O)O)c(C)o1,[M+H]+,434636,434638,156.06552,19,20.0,CCc1nc(C(=O)O)c(C)o1,4 +pos,test,1651,POS-C011160,CCc1nc(C(C)NC(=O)c2ccc3c(c2)CCN3C(C)=O)n[nH]1,[M+H]+,184615,184617,328.1768,35,30.0,CCc1nc(C(C)NC(=O)c2cc3c(cc2)N(C(C)=O)CC3)n[nH]1,7 +pos,test,1652,POS-C011167,CCc1nc(C)cc(N2CCC3(NC(=O)CN4CCCCCC4=O)CCCC23)n1,[M+H]+,346517,346519,400.2707,4,20.0,CCc1nc(C)cc(N2CCC3(NC(=O)CN4CCCCCC4=O)CCCC23)n1,4 +pos,test,1653,POS-C011169,CCc1nc(C)cn1S(=O)(=O)c1ccc(Cl)c2ccccc12,[M+H]+,461735,461737,335.06155,14,30.0,CCc1nc(C)cn1S(=O)(=O)c1ccc(Cl)c2ccccc12,7 +pos,test,1654,POS-C011172,CCc1nc(C2CCCCN2c2ncnc3sc(C)c(C)c23)no1,[M+H]+,184880,184882,344.15396,5,20.0,CCc1nc(C2CCCCN2c2c3c(C)c(C)sc3ncn2)no1,7 +pos,test,1655,POS-C011177,CCc1nc(CC(=O)NC(CO)c2ccccc2)cs1,[M+H]+,99099,99101,291.11617,71,15.0,CCc1nc(CC(=O)NC(CO)c2ccccc2)cs1,4 +pos,test,1656,POS-C011180,CCc1nc(CN2CCN(C(=O)c3c(C)nn(C)c3C)CC2)cs1,[M+H]+,526621,526623,348.18526,4,60.0,CCc1nc(CN2CCN(C(=O)c3c(C)n(C)nc3C)CC2)cs1,5 +pos,test,1657,POS-C011192,CCc1nc(N2CCC(C(N)=O)CC2)c2oc3ccccc3c2n1,[M+H]+,218839,218841,325.1659,85,60.0,CCc1nc(N2CCC(C(N)=O)CC2)c2oc3ccccc3c2n1,10 +pos,test,1658,POS-C011195,CCc1nc(NC(=O)NCC2CCCO2)sc1C,[M+H]+,32042,32044,270.12707,81,20.0,CCc1c(C)sc(NC(=O)NCC2CCCO2)n1,7 +pos,test,1659,POS-C011199,CCc1nc(OCC(=O)N(CC)c2ccccc2)c2ccccc2n1,[M+H]+,284999,285001,336.17065,30,60.0,CCc1nc(OCC(=O)N(CC)c2ccccc2)c2ccccc2n1,7 +pos,test,1660,POS-C011209,CCc1nc2c(NC(=O)c3ccc(Cl)s3)cccn2n1,[M+H]+,36630,36632,307.04149,30,60.0,CCc1nc2c(NC(=O)c3ccc(Cl)s3)cccn2n1,7 +pos,test,1661,POS-C011218,CCc1nc2cc(-c3noc(Cc4c[nH]c5ccccc45)n3)ccc2o1,[M+H]+,275727,275729,345.1346,18,20.0,CCc1nc2cc(-c3noc(Cc4c[nH]c5ccccc45)n3)ccc2o1,7 +pos,test,1662,POS-C011223,CCc1nc2ccc(C(=O)N3CCC4(CC3)OC(=O)c3ccccc34)cc2s1,[M+H]+,331623,331625,393.12674,20,60.0,CCc1nc2ccc(C(=O)N3CCC4(CC3)OC(=O)c3ccccc34)cc2s1,7 +pos,test,1663,POS-C011226,CCc1nc2ccc(Cl)cn2c1C(=O)N1CCCC(c2ccn[nH]2)C1,[M+H]+,216250,216252,358.14291,45,30.0,CCc1c(C(=O)N2CCCC(c3ccn[nH]3)C2)n2cc(Cl)ccc2n1,7 +pos,test,1664,POS-C011229,CCc1nc2ccc(Cl)cn2c1C(=O)O,[M+H]+,8853,8855,225.04253,40,60.0,CCc1c(C(=O)O)n2cc(Cl)ccc2n1,7 +pos,test,1665,POS-C011243,CCc1nc2sc(C(c3ccco3)N3CCCC(C)C3)c(O)n2n1,[M+H]+,188273,188275,347.15362,7,20.0,CCc1nc2sc(C(c3ccco3)N3CCCC(C)C3)c(O)n2n1,7 +pos,test,1666,POS-C011246,CCc1nc2sc(C)nn2c1S(=O)(=O)N1CCOCC1,[M+H]+,17643,17645,317.07366,13,20.0,CCc1nc2sc(C)nn2c1S(=O)(=O)N1CCOCC1,7 +pos,test,1667,POS-C011253,CCc1nccn1Cc1cn(Cc2cn3cc(Cl)ccc3n2)nn1,[M+H]+,125890,125892,342.12285,39,30.0,CCc1nccn1Cc1cn(Cc2cn3cc(Cl)ccc3n2)nn1,7 +pos,test,1668,POS-C011262,CCc1ncnc(N(C)CC2CCN(c3ncnc4nc[nH]c34)CC2)c1F,[M+H]+,475832,475834,371.21025,11,20.0,CCc1ncnc(N(C)CC2CCN(c3ncnc4nc[nH]c34)CC2)c1F,7 +pos,test,1669,POS-C011268,CCc1ncnc(N2CC3CN(Cc4sc(C)nc4C)CC3C2)c1F,[M+H]+,230501,230503,362.18092,26,60.0,CCc1ncnc(N2CC3CN(Cc4sc(C)nc4C)CC3C2)c1F,7 +pos,test,1670,POS-C011271,CCc1ncnc(N2CCC(COc3ccc(F)cn3)C2)c1F,[M+H]+,133786,133788,321.15214,34,45.0,CCc1ncnc(N2CCC(COc3ccc(F)cn3)C2)c1F,7 +pos,test,1671,POS-C011273,CCc1ncnc(N2CCC(NS(=O)(=O)C3CC3)CC2)c1F,[M+H]+,76617,76619,329.1442,4,20.0,CCc1ncnc(N2CCC(NS(=O)(=O)C3CC3)CC2)c1F,7 +pos,test,1672,POS-C011283,CCc1ncnc(N2CCN(C(=O)C3CCCO3)CC2)c1F,[M+H]+,108077,108079,309.17213,150,20.0,CCc1c(F)c(N2CCN(C(=O)C3CCCO3)CC2)ncn1,7 +pos,test,1673,POS-C011288,CCc1ncnc(N2CC[C@H]3CN(C(=O)c4ccnn4C)C[C@H]3C2)c1F,[M+H]+,227264,227266,359.19901,15,60.0,CCc1ncnc(N2CC[C@H]3CN(C(=O)c4ccnn4C)C[C@H]3C2)c1F,5 +pos,test,1674,POS-C011290,CCc1ncnc(NCCn2cnc(C3CC3)cc2=O)c1F,[M+H]+,458707,458709,304.15681,45,60.0,CCc1ncnc(NCCn2cnc(C3CC3)cc2=O)c1F,15 +pos,test,1675,POS-C011292,CCc1ncnc(NCc2cn(-c3cccs3)nn2)c1F,[M+H]+,40219,40221,305.09792,49,60.0,CCc1ncnc(NCc2cn(-c3cccs3)nn2)c1F,7 +pos,test,1676,POS-C011299,CCc1ncnc(OC2CCN(C(=O)c3ccccc3C(=O)c3ccccc3)C2)c1F,[M+H]+,363572,363574,420.1718,20,60.0,CCc1ncnc(OC2CCN(C(=O)c3ccccc3C(=O)c3ccccc3)C2)c1F,7 +pos,test,1677,POS-C011302,CCc1ncncc1C(=O)NC1CCCCNC1=O,[M+H]+,49243,49245,263.15025,100,20.0,CCc1ncncc1C(=O)NC1CCCCNC1=O,4 +pos,test,1678,POS-C011319,CCc1nn(C)cc1C(=O)O,[M+H]+,557851,557853,155.0815,33,30.0,CCc1nn(C)cc1C(=O)O,8 +pos,test,1679,POS-C011324,CCc1nn(C)cc1NC(=O)N1CCNC(=O)C1,[M+H]+,18070,18072,252.1455,21,20.0,CCc1nn(C)cc1NC(=O)N1CCNC(=O)C1,4 +pos,test,1680,POS-C011328,CCc1nn(C)cc1NC(=O)c1ccc2c(c1)CCN2C(C)=O,[M+H]+,180884,180886,313.1659,102,20.0,CCc1nn(C)cc1NC(=O)c1cc2c(cc1)N(C(C)=O)CC2,6 +pos,test,1681,POS-C011336,CCc1nn2c(=O)cc(CSc3nnc(-c4ccc5c(c4)OCO5)o3)nc2s1,[M+H]+,158196,158198,416.04817,150,20.0,CCc1nn2c(=O)cc(CSc3nnc(-c4cc5c(cc4)OCO5)o3)nc2s1,4 +pos,test,1682,POS-C011337,CCc1nn2c(C)cc(C)nc2c1Cc1ccc(-c2nnc(C3CCNCC3)o2)cc1,[M+H]+,549373,549375,417.23974,47,45.0,CCc1nn2c(C)cc(C)nc2c1Cc1ccc(-c2nnc(C3CCNCC3)o2)cc1,4 +pos,test,1683,POS-C011349,CCc1nnc(-c2cccc(OCC(=O)Nc3ccccc3C)c2)o1,[M+H]+,533732,533734,338.14992,44,60.0,CCc1nnc(-c2cccc(OCC(=O)Nc3ccccc3C)c2)o1,7 +pos,test,1684,POS-C011374,CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3nn(CC)cc3Cl)cc2)s1,[M+H]+,129965,129967,441.05648,18,30.0,CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3nn(CC)cc3Cl)cc2)s1,4 +pos,test,1685,POS-C011396,CCc1nnc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cn12,[M+H]+,59084,59086,337.05205,22,45.0,CCc1nnc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cn12,4 +pos,test,1686,POS-C011401,CCc1noc(-c2cccnc2N2CCCN(Cc3ccc(Br)cc3)CC2)n1,[M+H]+,316743,316745,442.1237,33,45.0,CCc1noc(-c2cccnc2N2CCCN(Cc3ccc(Br)cc3)CC2)n1,7 +pos,test,1687,POS-C011404,CCc1noc(C)c1C(=O)Nc1nc(-c2cccc(Cl)c2)c(C)s1,[M+H]+,163430,163432,362.07245,15,20.0,CCc1noc(C)c1C(=O)Nc1nc(-c2cc(Cl)ccc2)c(C)s1,4 +pos,test,1688,POS-C011418,CCc1nocc1CN(C)C(C)c1nnc(-c2cccc(C)c2)o1,[M+H]+,225331,225333,327.18155,16,20.0,CCc1nocc1CN(C)C(C)c1nnc(-c2cccc(C)c2)o1,4 +pos,test,1689,POS-C011419,CCc1nocc1CNc1ccc2c(c1)CCCC(=O)N2,[M+H]+,137782,137784,286.155,60,20.0,CCc1nocc1CNc1cc2c(cc1)NC(=O)CCC2,4 +pos,test,1690,POS-C011424,CCc1nsc(N2C[C@@H](OC)C[C@@H]2c2nnc(C)o2)n1,[M+H]+,30651,30653,296.11757,73,60.0,CCc1nsc(N2C[C@@H](OC)C[C@@H]2c2nnc(C)o2)n1,4 +pos,test,1691,POS-C011430,CCc1ocnc1C(=O)N1CC(C)Cc2ccccc21,[M+H]+,134469,134471,271.1441,16,20.0,CCc1c(C(=O)N2CC(C)Cc3ccccc32)nco1,7 +pos,test,1692,POS-C011437,CCc1onc(C)c1NC(=O)NCC1(N2CCOCC2)CCCCC1,[M+H]+,237849,237851,351.23907,50,30.0,CCc1c(NC(=O)NCC2(N3CCOCC3)CCCCC2)c(C)no1,7 +pos,test,1693,POS-C011442,CCc1sc(C(=O)NC(C)c2ncn[nH]2)cc1C,[M+H]+,29847,29849,265.11176,18,20.0,CCc1c(C)cc(C(=O)NC(C)c2ncn[nH]2)s1,4 +pos,test,1694,POS-C011445,CCn1/c(=N\N=c2\ccc3ccccc3n2CC)ccc2ccccc21,[M+H]+,334427,334429,343.19172,57,20.0,CCn1/c(=N\N=c2\ccc3ccccc3n2CC)ccc2ccccc21,12 +pos,test,1695,POS-C011452,CCn1c(=O)[nH]c2cc(C(=O)N(C)C3CCN(C4CCN(C)CC4)C3)ccc2c1=O,[M+H]+,546476,546478,414.24997,6,15.0,CCn1c(=O)[nH]c2c(ccc(C(=O)N(C)C3CCN(C4CCN(C)CC4)C3)c2)c1=O,7 +pos,test,1696,POS-C011454,CCn1c(=O)[nH]c2cc(C(=O)Nc3cnn(Cc4cccnc4)c3)ccc2c1=O,[M+H]+,278587,278589,391.15131,92,20.0,CCn1c(=O)[nH]c2c(ccc(C(=O)Nc3cn(Cc4cnccc4)nc3)c2)c1=O,6 +pos,test,1697,POS-C011459,CCn1c(=O)c(-c2ccc(Cl)cc2Cl)cc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc21,[M+H]+,374768,374770,513.13672,3,20.0,CCn1c(=O)c(-c2c(Cl)cc(Cl)cc2)cc2cnc(Nc3cc(F)c(N4CCNCC4)cc3)nc21,4 +pos,test,1698,POS-C011463,CCn1c(=O)c(C(=O)N2CCN(C)CC2)nc2ccccc21,[M+H]+,519496,519498,301.1659,52,60.0,CCn1c(=O)c(C(=O)N2CCN(C)CC2)nc2ccccc21,7 +pos,test,1699,POS-C011464,CCn1c(=O)c(C)nc2cc(C(=O)O)ccc21,[M+H]+,24450,24452,233.09207,64,60.0,CCn1c(=O)c(C)nc2c1ccc(C(=O)O)c2,4 +pos,test,1700,POS-C011469,CCn1c(=O)c2c(nc(/C=C/c3ccc(OC)c(OC)c3)n2C)n(CC)c1=O,[M+H]+,293379,293381,385.18703,81,60.0,CCn1c(=O)c2c(nc(/C=C/c3cc(OC)c(OC)cc3)n2C)n(CC)c1=O,15 +pos,test,1701,POS-C011471,CCn1c(=O)c2ccccc2n(CC(=O)NC(C)c2cc(F)ccc2OC)c1=O,[M+H]+,312792,312794,400.16671,16,15.0,CCn1c(=O)c2ccccc2n(CC(=O)NC(C)c2c(OC)ccc(F)c2)c1=O,4 +pos,test,1702,POS-C011477,CCn1c(C(=O)N(C)c2ccc(Br)cc2)cc2c(=O)oc3ccccc3c21,[M+H]+,303859,303861,425.04953,13,45.0,CCn1c(C(=O)N(C)c2ccc(Br)cc2)cc2c(=O)oc3ccccc3c21,4 +pos,test,1703,POS-C011480,CCn1c(C(=O)NCCC2=CCCCC2)cc2sc(Cl)cc21,[M+H]+,525248,525250,337.11359,148,20.0,CCn1c(C(=O)NCCC2=CCCCC2)cc2sc(Cl)cc21,4 +pos,test,1704,POS-C011488,CCn1c(C)c(C)n2c3c(=O)n(C)c(=O)n(C)c3nc12,[M+H]+,47438,47440,276.1455,48,60.0,CCn1c(C)c(C)n2c3c(nc12)n(C)c(=O)n(C)c3=O,7 +pos,test,1705,POS-C011490,CCn1c(C)cc(C)c(C(=O)O)c1=O,[M+H]+,3883,3885,196.09682,98,60.0,CCn1c(C)cc(C)c(C(=O)O)c1=O,7 +pos,test,1706,POS-C011491,CCn1c(C)cc2[nH]nc(NC(=O)c3ccnn3C3CCC3)c2c1=O,[M+H]+,181617,181619,341.17205,19,20.0,CCn1c(C)cc2c(c(NC(=O)c3ccnn3C3CCC3)n[nH]2)c1=O,4 +pos,test,1707,POS-C011494,CCn1c(C)nnc1SCc1nc(-c2ccccc2)oc1C,[M+H]+,518168,518170,315.12741,7,60.0,CCn1c(C)nnc1SCc1nc(-c2ccccc2)oc1C,7 +pos,test,1708,POS-C011498,CCn1c(C2CCN(C(=O)c3sc(-n4cccc4)nc3C)CC2)nn(CCOC)c1=O,[M+H]+,543767,543769,445.20164,10,60.0,CCn1c(C2CCN(C(=O)c3c(C)nc(-n4cccc4)s3)CC2)nn(CCOC)c1=O,7 +pos,test,1709,POS-C011499,CCn1c(C2CCN(S(=O)(=O)c3cccc(C)c3)C2)nc2cccnc21,[M+H]+,260225,260227,371.15362,8,20.0,CCn1c(C2CCN(S(=O)(=O)c3cccc(C)c3)C2)nc2cccnc21,5 +pos,test,1710,POS-C011513,CCn1c(CN2CCOCC2)nnc1SCc1ccc(Cl)cc1,[M+H]+,144899,144901,353.11974,15,30.0,CCn1c(CN2CCOCC2)nnc1SCc1ccc(Cl)cc1,4 +pos,test,1711,POS-C011517,CCn1c(CNc2cccc(Cl)c2)nnc1SCC(=O)NC(=O)NC,[M+H]+,102153,102155,383.10515,150,20.0,CCn1c(CNc2cc(Cl)ccc2)nnc1SCC(=O)NC(=O)NC,4 +pos,test,1712,POS-C011519,CCn1c(COc2ccc(C(C)C)cc2)nnc1SCC(=O)NC1CCCCC1C,[M+H]+,360811,360813,431.24752,3,20.0,CCn1c(COc2ccc(C(C)C)cc2)nnc1SCC(=O)NC1CCCCC1C,7 +pos,test,1713,POS-C011525,CCn1c(N)c(C(=O)NC)c(=O)c2ccc(C#C[C@@](C)(O)COC)nc21,[M+H]+,226052,226054,359.17138,20,30.0,CCn1c(N)c(C(=O)NC)c(=O)c2c1nc(C#C[C@@](C)(O)COC)cc2,4 +pos,test,1714,POS-C011531,CCn1c(NC(=O)COc2ccc(F)cc2F)nc2ccccc21,[M+H]+,161623,161625,332.12051,96,20.0,CCn1c(NC(=O)COc2ccc(F)cc2F)nc2ccccc21,7 +pos,test,1715,POS-C011532,CCn1c(NC(=O)c2cnccn2)nc2ccccc21,[M+H]+,59728,59730,268.11929,27,60.0,CCn1c(NC(=O)c2nccnc2)nc2ccccc21,7 +pos,test,1716,POS-C011535,CCn1c(SC(C)C(=O)NC(c2ccccc2)c2ccccc2)nnc1-c1ccc(N)cc1,[M+H]+,386049,386051,458.20091,25,60.0,CCn1c(SC(C)C(=O)NC(c2ccccc2)c2ccccc2)nnc1-c1ccc(N)cc1,7 +pos,test,1717,POS-C011550,CCn1c(SCC(N)=O)nnc1C(NC(=O)c1cccc(C)c1)C(C)C,[M+H]+,233963,233965,376.18017,12,30.0,CCn1c(SCC(N)=O)nnc1C(NC(=O)c1cccc(C)c1)C(C)C,7 +pos,test,1718,POS-C011557,CCn1c([C@@H]2C[C@H](OC)CN2C(=O)c2ccc3nccn3c2)n[nH]c1=O,[M+H]+,469648,469650,357.16697,66,20.0,CCn1c([C@@H]2C[C@H](OC)CN2C(=O)c2cn3ccnc3cc2)n[nH]c1=O,7 +pos,test,1719,POS-C011559,CCn1c2ccccc2c2cc(-n3nncc3-c3ccccc3)ccc21,[M+H]+,544620,544622,339.16042,43,20.0,CCn1c2ccccc2c2c1ccc(-n1nncc1-c1ccccc1)c2,4 +pos,test,1720,POS-C011560,CCn1c2ccccc2c2cc(/C=N/NC(=O)C(NC(=O)Cc3cccs3)C(C)C)ccc21,[M+H]+,495870,495872,461.20057,19,30.0,CCn1c2ccccc2c2c1ccc(/C=N/NC(=O)C(NC(=O)Cc1cccs1)C(C)C)c2,7 +pos,test,1721,POS-C011561,CCn1c2ccccc2c2cc(CNCC3CCNCC3)ccc21,[M+H]+,322791,322793,322.22777,21,15.0,CCn1c2ccccc2c2cc(CNCC3CCNCC3)ccc21,4 +pos,test,1722,POS-C011563,CCn1c2ccccc2c2cc(CNCCN3CCOCC3)ccc21,[M+H]+,488496,488498,338.22269,17,20.0,CCn1c2ccccc2c2cc(CNCCN3CCOCC3)ccc21,7 +pos,test,1723,POS-C011567,CCn1c2ccccc2c2cc(NC(=O)CCCC(=O)O)ccc21,[M+H]+,252768,252770,325.15467,67,20.0,CCn1c2ccccc2c2cc(NC(=O)CCCC(=O)O)ccc21,4 +pos,test,1724,POS-C011584,CCn1cc(-c2ccccc2)c(C(=O)O)c1C,[M+H]+,64756,64758,230.11755,150,20.0,CCn1cc(-c2ccccc2)c(C(=O)O)c1C,7 +pos,test,1725,POS-C011585,CCn1cc(-c2ccccc2)cc1C(=O)NCCN1CCCC1,[M+H]+,266707,266709,312.20704,34,20.0,CCn1cc(-c2ccccc2)cc1C(=O)NCCN1CCCC1,7 +pos,test,1726,POS-C011590,CCn1cc(-c2noc(CNC(=O)Cc3ccccc3Cl)n2)cn1,[M+H]+,125871,125873,346.10653,18,20.0,CCn1cc(-c2noc(CNC(=O)Cc3ccccc3Cl)n2)cn1,4 +pos,test,1727,POS-C011599,CCn1cc(Br)c(C(=O)Nc2ccc3c(c2)CCC3)n1,[M+H]+,91815,91817,334.05495,10,20.0,CCn1cc(Br)c(C(=O)Nc2ccc3c(c2)CCC3)n1,7 +pos,test,1728,POS-C011606,CCn1cc(C(=O)NC(C)C(=O)NC(C)CCc2ccco2)c(=O)c2cc3c(cc21)OCO3,[M+H]+,368179,368181,454.19726,54,20.0,CCn1cc(C(=O)NC(C)C(=O)NC(C)CCc2ccco2)c(=O)c2cc3c(cc21)OCO3,4 +pos,test,1729,POS-C011609,CCn1cc(C(=O)NCc2ccccn2)c(=O)c2cc(OC)ccc21,[M+H]+,533708,533710,338.14992,20,30.0,CCn1cc(C(=O)NCc2ccccn2)c(=O)c2cc(OC)ccc21,7 +pos,test,1730,POS-C011611,CCn1cc(C(=O)Nc2cc(-c3ncco3)ccc2C)cn1,[M+H]+,127907,127909,297.1346,11,20.0,CCn1cc(C(=O)Nc2c(C)ccc(-c3ncco3)c2)cn1,7 +pos,test,1731,POS-C011615,CCn1cc(C(=O)Nc2ccc(Br)c(C)c2)cn1,[M+H]+,40889,40891,308.0393,10,30.0,CCn1cc(C(=O)Nc2ccc(Br)c(C)c2)cn1,7 +pos,test,1732,POS-C011616,CCn1cc(C(=O)Nc2ccccc2C(=O)c2ccccc2)c(C)n1,[M+H]+,280109,280111,334.155,10,15.0,CCn1cc(C(=O)Nc2ccccc2C(=O)c2ccccc2)c(C)n1,7 +pos,test,1733,POS-C011625,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21,[M+H]+,517650,517652,320.1405,150,20.0,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21,15 +pos,test,1734,POS-C011630,CCn1cc(C(=O)O)c(=O)c2cnc(N3CCCC3)nc21,[M+H]+,67260,67262,289.12952,75,20.0,CCn1cc(C(=O)O)c(=O)c2cnc(N3CCCC3)nc21,4 +pos,test,1735,POS-C011634,CCn1cc(C(=O)O)c(C2CC2)n1,[M+H]+,441069,441071,181.09715,37,60.0,CCn1cc(C(=O)O)c(C2CC2)n1,7 +pos,test,1736,POS-C011640,CCn1cc(C2CCN(C(=O)NCCC3=CCCCCC3)CC2)cn1,[M+H]+,485199,485201,345.26489,150,20.0,CCn1cc(C2CCN(C(=O)NCCC3=CCCCCC3)CC2)cn1,7 +pos,test,1737,POS-C011646,CCn1cc(CN(C)C(=O)c2ccc(-c3ccccc3)cc2)cn1,[M+H]+,539013,539015,320.17574,62,60.0,CCn1cc(CN(C)C(=O)c2ccc(-c3ccccc3)cc2)cn1,4 +pos,test,1738,POS-C011648,CCn1cc(CN(C)S(=O)(=O)c2ccc3ccccc3c2)c(C)n1,[M+H]+,220890,220892,344.14272,25,20.0,CCn1cc(CN(C)S(=O)(=O)c2ccc3ccccc3c2)c(C)n1,7 +pos,test,1739,POS-C011650,CCn1cc(CN2C[C@H](OC)C[C@H]2c2nnc3n2CCC3)cn1,[M+H]+,521227,521229,317.20844,10,60.0,CCn1cc(CN2C[C@H](OC)C[C@H]2c2nnc3CCCn32)cn1,7 +pos,test,1740,POS-C011651,CCn1cc(CNC(=O)CCCC2CCCCC2)c(=O)[nH]c1=O,[M+H]+,196487,196489,322.21252,84,20.0,CCn1cc(CNC(=O)CCCC2CCCCC2)c(=O)[nH]c1=O,7 +pos,test,1741,POS-C011653,CCn1cc(CNc2ncnc3c2CCC3)c(=O)[nH]c1=O,[M+H]+,69729,69731,288.1455,12,15.0,CCn1cc(CNc2ncnc3c2CCC3)c(=O)[nH]c1=O,7 +pos,test,1742,POS-C011655,CCn1cc(Cl)c(C(=O)N2CCc3nc4cc[nH]n4c(=O)c3C2)n1,[M+H]+,89626,89628,347.10178,93,20.0,CCn1cc(Cl)c(C(=O)N2CCc3nc4cc[nH]n4c(=O)c3C2)n1,4 +pos,test,1743,POS-C011656,CCn1cc(Cl)c(C(=O)NCc2cc3ccccc3[nH]2)n1,[M+H]+,89455,89457,303.10071,26,15.0,CCn1cc(Cl)c(C(=O)NCc2cc3ccccc3[nH]2)n1,4 +pos,test,1744,POS-C011657,CCn1cc(Cl)c(C(=O)NCc2cccnc2Oc2ccccc2)n1,[M+H]+,205884,205886,357.11128,93,20.0,CCn1cc(Cl)c(C(=O)NCc2cccnc2Oc2ccccc2)n1,4 +pos,test,1745,POS-C011660,CCn1cc(Cl)cc1C(=O)NCC(N)c1ccccc1,[M+H]+,98199,98201,292.12112,85,15.0,CCn1cc(Cl)cc1C(=O)NCC(N)c1ccccc1,7 +pos,test,1746,POS-C011664,CCn1cc(NC(=O)N2CCCCC2CCO)c2ccccc21,[M+H]+,232983,232985,316.20195,17,30.0,CCn1cc(NC(=O)N2CCCCC2CCO)c2ccccc21,12 +pos,test,1747,POS-C011672,CCn1cc(NC(=O)Nc2nc(C)cs2)c2ccccc21,[M+H]+,457879,457881,301.11176,41,60.0,CCn1cc(NC(=O)Nc2nc(C)cs2)c2ccccc21,7 +pos,test,1748,POS-C011673,CCn1cc(NC(=O)c2ccc(Cl)cc2)c(C(N)=O)n1,[M+H]+,39632,39634,293.07998,18,20.0,CCn1cc(NC(=O)c2ccc(Cl)cc2)c(C(N)=O)n1,4 +pos,test,1749,POS-C011676,CCn1cc(S(=O)(=O)N(C)c2cccc(C)n2)cn1,[M+H]+,29756,29758,281.10667,11,30.0,CCn1cc(S(=O)(=O)N(C)c2cccc(C)n2)cn1,7 +pos,test,1750,POS-C011680,CCn1cc(S(=O)(=O)N2CCC(COc3ccc4nc(C)cn4n3)CC2)nc1C,[M+H]+,536250,536252,419.18599,8,15.0,CCn1cc(S(=O)(=O)N2CCC(COc3ccc4nc(C)cn4n3)CC2)nc1C,7 +pos,test,1751,POS-C011684,CCn1cc(S(=O)(=O)N2CCCc3c(C(N)=O)cccc32)cn1,[M+H]+,100885,100887,335.11724,25,20.0,CCn1cc(S(=O)(=O)N2CCCc3c(C(N)=O)cccc32)cn1,4 +pos,test,1752,POS-C011693,CCn1cc2nc(SCc3cc(F)cc(F)c3)n(Cc3ccccc3F)c(=O)c2n1,[M+H]+,304115,304117,431.11479,11,20.0,CCn1cc2nc(SCc3cc(F)cc(F)c3)n(Cc3ccccc3F)c(=O)c2n1,4 +pos,test,1753,POS-C011696,CCn1ccc(C(=O)Nc2ccc(OCc3nnc(-c4ccc(Cl)cc4)o3)cc2)n1,[M+H]+,541300,541302,424.11709,13,20.0,CCn1ccc(C(=O)Nc2ccc(OCc3nnc(-c4ccc(Cl)cc4)o3)cc2)n1,7 +pos,test,1754,POS-C011706,CCn1ccc2sc(C)c(C(=O)N3CCN(C(C)C)CC3)c2c1=O,[M+H]+,233093,233095,348.17402,18,60.0,CCn1ccc2sc(C)c(C(=O)N3CCN(C(C)C)CC3)c2c1=O,7 +pos,test,1755,POS-C011712,CCn1cccc1-c1noc(CNC(=O)CCc2cccc(C)c2)n1,[M+H]+,260142,260144,339.18155,47,20.0,CCn1cccc1-c1noc(CNC(=O)CCc2cccc(C)c2)n1,4 +pos,test,1756,POS-C011715,CCn1cccc1-c1noc(CNC(=O)c2ccc(N(C)C)cc2)n1,[M+H]+,475052,475054,340.1768,17,15.0,CCn1cccc1-c1noc(CNC(=O)c2ccc(N(C)C)cc2)n1,4 +pos,test,1757,POS-C011718,CCn1ccnc(-n2nnc3ccccc32)c1=Nc1ccccc1,[M+H]+,528117,528119,317.15092,60,20.0,CCn1ccnc(-n2nnc3ccccc32)c1=Nc1ccccc1,9 +pos,test,1758,POS-C011721,CCn1ccnc(Nc2ccc(OCc3ccccc3)cc2)c1=O,[M+H]+,249095,249097,322.155,39,45.0,CCn1ccnc(Nc2ccc(OCc3ccccc3)cc2)c1=O,7 +pos,test,1759,POS-C011736,CCn1cnc(S(=O)(=O)N2CCC(C(=O)NCc3ccc4c(c3)OCO4)CC2)c1,[M+H]+,265800,265802,421.15402,20,20.0,CCn1cnc(S(=O)(=O)N2CCC(C(=O)NCc3ccc4c(c3)OCO4)CC2)c1,7 +pos,test,1760,POS-C011739,CCn1cnc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(-c4ccno4)c3)CC2)c1,[M+H]+,290828,290830,430.15435,6,20.0,CCn1cnc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(-c4ccno4)c3)CC2)c1,7 +pos,test,1761,POS-C011746,CCn1cnc2c(N3CCN(Cc4c(C)noc4C)CC3)ncnc21,[M+H]+,191626,191628,342.20368,36,60.0,CCn1cnc2c(N3CCN(Cc4c(C)noc4C)CC3)ncnc21,7 +pos,test,1762,POS-C011747,CCn1cnc2c(N3CCN(c4ccnc(C)n4)CC3)ncnc21,[M+H]+,144491,144493,325.18837,12,45.0,CCn1cnc2c(N3CCN(c4ccnc(C)n4)CC3)ncnc21,7 +pos,test,1763,POS-C011752,CCn1cnc2c(NC3CCC(O)CC3)ncnc21,[M+H]+,452642,452644,262.16624,10,45.0,CCn1cnc2c(NC3CCC(O)CC3)ncnc21,7 +pos,test,1764,POS-C011757,CCn1cnc2c(Nc3ccc(N(C(C)=O)C4CC4)cc3)ncnc21,[M+H]+,474385,474387,337.17713,18,45.0,CCn1cnc2c(Nc3ccc(N(C(C)=O)C4CC4)cc3)ncnc21,7 +pos,test,1765,POS-C011767,CCn1cnc2ccc(-c3noc(Cc4ccc(Cl)cc4)n3)cc21,[M+H]+,201506,201508,339.10071,29,60.0,CCn1cnc2ccc(-c3noc(Cc4ccc(Cl)cc4)n3)cc21,6 +pos,test,1766,POS-C011775,CCn1cnnc1C1CCCCN1S(=O)(=O)c1ccccc1F,[M+H]+,102522,102524,339.12855,32,20.0,CCn1cnnc1C1CCCCN1S(=O)(=O)c1ccccc1F,7 +pos,test,1767,POS-C011776,CCn1cnnc1C1CCCN(C(=O)c2cnc(N(C)C)cn2)C1,[M+H]+,151823,151825,330.20368,32,20.0,CCn1cnnc1C1CCCN(C(=O)c2cnc(N(C)C)cn2)C1,7 +pos,test,1768,POS-C011777,CCn1cnnc1C1CCN(C(=O)CCn2nc(C)cc2C)CC1,[M+H]+,196148,196150,331.22409,20,60.0,CCn1cnnc1C1CCN(C(=O)CCn2nc(C)cc2C)CC1,7 +pos,test,1769,POS-C011793,CCn1nc(C(=O)Nc2nc(-c3cccnc3)cs2)cc1C,[M+H]+,513188,513190,314.10701,19,45.0,CCn1nc(C(=O)Nc2nc(-c3cccnc3)cs2)cc1C,4 +pos,test,1770,POS-C011803,CCn1nc(C)c(C(=O)N(C)Cc2ccoc2)c1C,[M+H]+,73450,73452,262.155,11,20.0,CCn1nc(C)c(C(=O)N(C)Cc2cocc2)c1C,7 +pos,test,1771,POS-C011818,CCn1nc(C)c(NC(=O)NC2CCCN(c3ccccc3F)C2)c1C,[M+H]+,268211,268213,360.21941,41,60.0,CCn1nc(C)c(NC(=O)NC2CCCN(c3ccccc3F)C2)c1C,7 +pos,test,1772,POS-C011819,CCn1nc(C)c(NC(=O)c2c(Cl)cccc2Cl)c1C,[M+H]+,454039,454041,312.06649,13,20.0,CCn1nc(C)c(NC(=O)c2c(Cl)cccc2Cl)c1C,7 +pos,test,1773,POS-C011832,CCn1nc(C)cc1C(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1,[M+H]+,535257,535259,354.19245,6,30.0,CCn1nc(C)cc1C(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1,7 +pos,test,1774,POS-C011835,CCn1nc(C)cc1C(=O)Nc1cccc(C(=O)Nc2ccccn2)c1,[M+H]+,250217,250219,350.16115,29,20.0,CCn1nc(C)cc1C(=O)Nc1cccc(C(=O)Nc2ccccn2)c1,7 +pos,test,1775,POS-C011848,CCn1nc(C2CC2)cc1Nc1nc(C(=O)O)nc2[nH]c3cc(-c4c(C)noc4C)c(OC)cc3c12,[M+H]+,376923,376925,488.20408,51,20.0,CCn1nc(C2CC2)cc1Nc1c2c(nc(C(=O)O)n1)[nH]c1cc(-c3c(C)onc3C)c(OC)cc12,4 +pos,test,1776,POS-C011849,CCn1nc(C2CCN(C(=O)CCO)CC2)nc1-c1cnc(N)c(-c2nnc(C(C)(C)C)o2)n1,[M+H]+,491210,491212,470.26226,40,60.0,CCn1nc(C2CCN(C(=O)CCO)CC2)nc1-c1cnc(N)c(-c2nnc(C(C)(C)C)o2)n1,4 +pos,test,1777,POS-C011858,CCn1ncc(/C=N/NC(=O)Cc2ccc(OC)cc2)c1C,[M+H]+,519600,519602,301.1659,45,30.0,CCn1ncc(/C=N/NC(=O)Cc2ccc(OC)cc2)c1C,7 +pos,test,1778,POS-C011868,CCn1ncc(CN(C)S(=O)(=O)c2cc(Cl)ccc2Cl)c1C,[M+H]+,68005,68007,362.04913,49,60.0,CCn1ncc(CN(C)S(=O)(=O)c2cc(Cl)ccc2Cl)c1C,15 +pos,test,1779,POS-C011873,CCn1ncc2c(NC3CCOCC3)c(-c3nnc(Cc4sc(C)nc4C)o3)cnc21,[M+H]+,320857,320859,440.18632,23,60.0,CCn1ncc2c(NC3CCOCC3)c(-c3nnc(Cc4c(C)nc(C)s4)o3)cnc21,4 +pos,test,1780,POS-C011877,CCn1ncc2ncn(Cc3ccn(C)c(=O)c3)c(=O)c21,[M+H]+,454256,454258,286.12985,34,60.0,CCn1ncc2c1c(=O)n(Cc1cc(=O)n(C)cc1)cn2,4 +pos,test,1781,POS-C011882,CCn1nccc1C(=O)N1CCCCC1c1nncn1CC1CC1,[M+H]+,193578,193580,329.20844,10,30.0,CCn1nccc1C(=O)N1CCCCC1c1nncn1CC1CC1,7 +pos,test,1782,POS-C011885,CCn1nccc1C(=O)NCCn1c(C)nc2sccc2c1=O,[M+H]+,458471,458473,332.11757,22,30.0,CCn1nccc1C(=O)NCCn1c(C)nc2c(ccs2)c1=O,12 +pos,test,1783,POS-C011890,CCn1nccc1C(=O)O,[M+H]+,430431,430433,141.06585,37,20.0,CCn1nccc1C(=O)O,4 +pos,test,1784,POS-C011891,CCn1nccc1C(=O)OC1CN(c2nc3ccccc3s2)C1,[M+H]+,128123,128125,329.10667,8,30.0,CCn1nccc1C(=O)OC1CN(c2nc3ccccc3s2)C1,6 +pos,test,1785,POS-C011892,CCn1nccc1C1CCCN1C(=O)c1c(Cl)cnn1CC,[M+H]+,105321,105323,322.14291,11,20.0,CCn1nccc1C1CCCN1C(=O)c1c(Cl)cnn1CC,7 +pos,test,1786,POS-C011907,CCn1nnc(NCc2c(OCc3ccc(C)cc3)ccc3ccccc23)n1,[M+H]+,336498,336500,374.19754,61,20.0,CCn1nnc(NCc2c(OCc3ccc(C)cc3)ccc3ccccc23)n1,4 +pos,test,1787,POS-C011912,CCn1nnc2c(=O)n(CC(=O)c3ccc(OC)cc3)cnc21,[M+H]+,513053,513055,314.12476,4,15.0,CCn1nnc2c(=O)n(CC(=O)c3ccc(OC)cc3)cnc21,7 +pos,test,1788,POS-C011928,CCn1nncc1C(=O)NC(C)c1ccc(OC(C)C)cc1,[M+H]+,148939,148941,303.18155,48,60.0,CCn1nncc1C(=O)NC(C)c1ccc(OC(C)C)cc1,7 +pos,test,1789,POS-C011930,CCn1nnnc1-c1cccc(NC(=O)N2CCC(C3CC3)C2)c1,[M+H]+,188940,188942,327.19279,29,30.0,CCn1nnnc1-c1cc(NC(=O)N2CCC(C3CC3)C2)ccc1,7 +pos,test,1790,POS-C011932,CCn1nnnc1NCc1cc(Cl)ccc1OCc1ccccc1,[M+H]+,170377,170379,344.12726,20,30.0,CCn1nnnc1NCc1cc(Cl)ccc1OCc1ccccc1,4 +pos,test,1791,POS-C011936,CN(C(=O)/C=C/c1ccoc1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5,[M+H]+,553082,553084,477.2384,47,45.0,CN(C(=O)/C=C/c1cocc1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4c5c(c(O)cc4)O[C@@H]1[C@]52CCN3CC1CC1,15 +pos,test,1792,POS-C011940,CN(C(=O)C1(Cc2ccccc2Br)CC1)c1ccn(C)n1,[M+H]+,133071,133073,348.0706,90,20.0,CN(C(=O)C1(Cc2ccccc2Br)CC1)c1nn(C)cc1,7 +pos,test,1793,POS-C011954,CN(C(=O)CCC(F)(F)F)C1CN(c2cc3c(nn2)CCC3)C1,[M+H]+,102328,102330,329.15837,10,20.0,CN(C(=O)CCC(F)(F)F)C1CN(c2cc3c(nn2)CCC3)C1,6 +pos,test,1794,POS-C011958,CN(C(=O)CCc1nc(-c2cccs2)no1)c1ccccc1F,[M+H]+,120745,120747,332.08635,14,20.0,CN(C(=O)CCc1nc(-c2cccs2)no1)c1ccccc1F,7 +pos,test,1795,POS-C011959,CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1,[M+H]+,497589,497591,468.32207,36,20.0,CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1,12 +pos,test,1796,POS-C011965,CN(C(=O)CSC1=Nc2ccccc2C2=NC(c3ccccc3)C(=O)N12)C1CCCCC1,[M+H]+,377317,377319,447.18492,41,45.0,CN(C(=O)CSC1=Nc2ccccc2C2=NC(c3ccccc3)C(=O)N12)C1CCCCC1,4 +pos,test,1797,POS-C011977,CN(C(=O)N1CC2C3CCC(O3)C2C1)C1CCS(=O)(=O)C1,[M+H]+,77906,77908,315.1373,35,30.0,CN(C(=O)N1CC2C3CCC(O3)C2C1)C1CCS(=O)(=O)C1,4 +pos,test,1798,POS-C011981,CN(C(=O)N1CCCC1)c1ccc(Br)cn1,[M+H]+,15363,15365,284.0393,18,20.0,CN(C(=O)N1CCCC1)c1ncc(Br)cc1,7 +pos,test,1799,POS-C011989,CN(C(=O)OC(C)(C)C)C1CN(c2cc3c(nn2)CCC3)C1,[M+H]+,152850,152852,305.1972,143,20.0,CN(C(=O)OC(C)(C)C)C1CN(c2cc3c(nn2)CCC3)C1,7 +pos,test,1800,POS-C011991,CN(C(=O)OC(C)(C)C)[C@H](CN)C[C@H]1CCCOC1,[M+H]+,80040,80042,273.21727,25,20.0,CN(C(=O)OC(C)(C)C)[C@H](CN)C[C@H]1CCCOC1,7 +pos,test,1801,POS-C012006,CN(C(=O)c1cc(=O)[nH]c2ccccc12)C1CCNC1,[M+H]+,96099,96101,272.13935,14,30.0,CN(C(=O)c1cc(=O)[nH]c2ccccc12)C1CCNC1,7 +pos,test,1802,POS-C012007,CN(C(=O)c1cc(=O)[nH]c2ncn(C)c12)C1Cc2ccccc2C1,[M+H]+,472861,472863,323.15025,57,60.0,CN(C(=O)c1cc(=O)[nH]c2c1n(C)cn2)C1Cc2ccccc2C1,7 +pos,test,1803,POS-C012038,CN(C(=O)c1cn(C)nc1C(F)F)C1CN(c2cnccn2)C1,[M+H]+,65692,65694,323.14264,54,20.0,CN(C(=O)c1cn(C)nc1C(F)F)C1CN(c2cnccn2)C1,12 +pos,test,1804,POS-C012045,CN(C(=O)c1sc2ccccc2c1Cl)c1ccccc1,[M+H]+,117251,117253,302.04009,45,30.0,CN(C(=O)c1sc2ccccc2c1Cl)c1ccccc1,7 +pos,test,1805,POS-C012054,CN(C)C(=N)N=C(N)N,[M+H]+,424585,424587,130.10872,33,30.0,CN(C)C(=N)N=C(N)N,22 +pos,test,1806,POS-C012060,CN(C)C(=O)C1(CNC(=O)c2cc(C(=O)O)[nH]n2)CCCC1,[M+H]+,75961,75963,309.15573,102,20.0,CN(C)C(=O)C1(CNC(=O)c2n[nH]c(C(=O)O)c2)CCCC1,4 +pos,test,1807,POS-C012064,CN(C)C(=O)C1CCCN1C(=O)c1nccn2ccnc12,[M+H]+,69704,69706,288.1455,12,30.0,CN(C)C(=O)C1CCCN1C(=O)c1nccn2ccnc12,7 +pos,test,1808,POS-C012066,CN(C)C(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1,[M+H]+,514574,514576,345.10342,15,15.0,CN(C)C(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1,9 +pos,test,1809,POS-C012072,CN(C)C(=O)CCSC(SCCC(=O)O)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1,[M+H]+,385610,385612,515.12244,12,15.0,CN(C)C(=O)CCSC(SCCC(=O)O)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1,7 +pos,test,1810,POS-C012074,CN(C)C(=O)COC(=O)Cc1ccc(OC(=O)c2ccc(N=C(N)N)cc2)cc1,[M+H]+,287900,287902,399.1663,72,20.0,CN(C)C(=O)COC(=O)Cc1ccc(OC(=O)c2ccc(N=C(N)N)cc2)cc1,15 +pos,test,1811,POS-C012087,CN(C)C(=O)Cn1ccc2cc(NC(=O)N3CCCC3)ccc21,[M+H]+,187659,187661,315.18155,11,30.0,CN(C)C(=O)Cn1ccc2c1ccc(NC(=O)N1CCCC1)c2,7 +pos,test,1812,POS-C012100,CN(C)C(=O)N1CCN(C(=O)C2CCn3cncc3C2)C(C)(C)C1,[M+H]+,471680,471682,334.22375,150,20.0,CN(C)C(=O)N1CCN(C(=O)C2CCn3cncc3C2)C(C)(C)C1,7 +pos,test,1813,POS-C012106,CN(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCCCC1,[M+H]+,194306,194308,304.20195,28,15.0,CN(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCCCC1,7 +pos,test,1814,POS-C012111,CN(C)C(=O)OC1=C(c2cccc3ccccc23)Oc2ccccc2-n2cccc21,[M+H]+,373640,373642,397.15467,28,20.0,CN(C)C(=O)OC1=C(c2cccc3ccccc23)Oc2ccccc2-n2cccc12,4 +pos,test,1815,POS-C012112,CN(C)C(=O)Oc1cc(OC(=O)N(C)C)cc(C(O)CNC(C)(C)C)c1,[M+H]+,237419,237421,368.218,46,20.0,CN(C)C(=O)Oc1cc(C(O)CNC(C)(C)C)cc(OC(=O)N(C)C)c1,15 +pos,test,1816,POS-C012113,CN(C)C(=O)[C@@H]1CC[C@H](C(=O)O)O1,[M+H]+,436029,436031,188.09173,94,20.0,CN(C)C(=O)[C@@H]1CC[C@H](C(=O)O)O1,4 +pos,test,1817,POS-C012115,CN(C)C(=O)[C@H]1CC[C@@H](C2CCN(c3ncccn3)CC2)O1,[M+H]+,152764,152766,305.1972,150,20.0,CN(C)C(=O)[C@H]1CC[C@@H](C2CCN(c3ncccn3)CC2)O1,4 +pos,test,1818,POS-C012116,CN(C)C(=O)[C@H]1CC[C@H](N)[C@H](NC(=O)OC(C)(C)C)C1,[M+H]+,79984,79986,286.21252,29,60.0,CN(C)C(=O)[C@H]1CC[C@H](N)[C@H](NC(=O)OC(C)(C)C)C1,4 +pos,test,1819,POS-C012120,CN(C)C(=O)c1cc2c(s1)CCC(C(=O)NC1CCCCCC1)C2,[M+H]+,481035,481037,349.19442,19,30.0,CN(C)C(=O)c1cc2c(s1)CCC(C(=O)NC1CCCCCC1)C2,7 +pos,test,1820,POS-C012129,CN(C)C(=O)c1ccc(C(=O)Nc2cnn(CC3CC3)c2)cc1,[M+H]+,180994,180996,313.1659,121,20.0,CN(C)C(=O)c1ccc(C(=O)Nc2cn(CC3CC3)nc2)cc1,7 +pos,test,1821,POS-C012135,CN(C)C(=O)c1ccc(N2CCOc3ccccc3C2)nc1,[M+H]+,175335,175337,298.155,14,20.0,CN(C)C(=O)c1cnc(N2CCOc3ccccc3C2)cc1,7 +pos,test,1822,POS-C012136,CN(C)C(=O)c1ccc(NCc2ccncc2)cc1,[M+H]+,458269,458271,256.14444,47,20.0,CN(C)C(=O)c1ccc(NCc2ccncc2)cc1,4 +pos,test,1823,POS-C012140,CN(C)C(=O)c1cccc(C(=O)NC2CC(S(=O)(=O)c3ccccc3)C2)c1,[M+H]+,287226,287228,387.1373,47,60.0,CN(C)C(=O)c1cccc(C(=O)NC2CC(S(=O)(=O)c3ccccc3)C2)c1,7 +pos,test,1824,POS-C012141,CN(C)C(=O)c1cccc(C(=O)O)c1,[M+H]+,1974,1976,194.08117,10,20.0,CN(C)C(=O)c1cc(C(=O)O)ccc1,7 +pos,test,1825,POS-C012146,CN(C)C(=O)c1ccccc1NC(=O)Cc1cccc2ccccc12,[M+H]+,308502,308504,333.15975,13,15.0,CN(C)C(=O)c1ccccc1NC(=O)Cc1cccc2ccccc12,4 +pos,test,1826,POS-C012149,CN(C)C(=O)c1ccnc(NC(=O)NC(C)(C)c2ccccc2)c1,[M+H]+,225351,225353,327.18155,18,15.0,CN(C)C(=O)c1cc(NC(=O)NC(C)(C)c2ccccc2)ncc1,7 +pos,test,1827,POS-C012159,CN(C)C(C)(C(=O)O)c1ccc(F)cc1,[M+H]+,504549,504551,212.10813,32,60.0,CN(C)C(C)(C(=O)O)c1ccc(F)cc1,7 +pos,test,1828,POS-C012165,CN(C)C(CNC(=O)NCc1ccc(-n2ccnc2)nc1)C1CCCCC1,[M+H]+,301195,301197,371.25539,28,60.0,CN(C)C(CNC(=O)NCc1cnc(-n2ccnc2)cc1)C1CCCCC1,7 +pos,test,1829,POS-C012167,CN(C)C(CNC(=O)Nc1ccc(Cl)cc1)c1cccs1,[M+H]+,98467,98469,324.09319,4,60.0,CN(C)C(CNC(=O)Nc1ccc(Cl)cc1)c1cccs1,4 +pos,test,1830,POS-C012168,CN(C)C(CNC(=O)c1ccc2c(c1)OCO2)c1cccn1C,[M+H]+,183561,183563,316.16557,57,20.0,CN(C)C(CNC(=O)c1ccc2c(c1)OCO2)c1cccn1C,4 +pos,test,1831,POS-C012170,CN(C)C(CNC(=O)c1cccc2ccccc12)c1cccs1,[M+H]+,253392,253394,325.13691,27,60.0,CN(C)C(CNC(=O)c1cccc2ccccc12)c1cccs1,7 +pos,test,1832,POS-C012172,CN(C)C(CNS(=O)(=O)CCc1ccccc1)c1ccco1,[M+H]+,148502,148504,323.14239,60,20.0,CN(C)C(CNS(=O)(=O)CCc1ccccc1)c1ccco1,7 +pos,test,1833,POS-C012188,CN(C)C1(C(=O)O)CC1,[M+H]+,500799,500801,130.08625,50,20.0,CN(C)C1(C(=O)O)CC1,4 +pos,test,1834,POS-C012192,CN(C)C1CCC2C(C1)OCCN2S(=O)(=O)CCc1ccc(F)cc1,[M+H]+,235696,235698,371.17992,10,20.0,CN(C)C1CCC2C(C1)OCCN2S(=O)(=O)CCc1ccc(F)cc1,7 +pos,test,1835,POS-C012204,CN(C)CC(Cc1ccccc1)NS(=O)(=O)c1ccc(C#N)cc1,[M+H]+,220811,220813,344.14272,18,30.0,CN(C)CC(Cc1ccccc1)NS(=O)(=O)c1ccc(C#N)cc1,7 +pos,test,1836,POS-C012209,CN(C)CC1(O)CCCN(c2ncnc3scnc23)C1,[M+H]+,50646,50648,294.13831,9,20.0,CN(C)CC1(O)CCCN(c2c3ncsc3ncn2)C1,7 +pos,test,1837,POS-C012210,CN(C)CC1CCCCC1C1(O)c2ccccc2CSc2ccccc21,[M+H]+,359146,359148,368.20426,5,30.0,CN(C)CC1CCCCC1C1(O)c2ccccc2CSc2ccccc21,15 +pos,test,1838,POS-C012213,CN(C)CC1CCOC1(c1ccccc1)c1ccccc1,[M+H]+,263228,263230,282.18524,15,60.0,CN(C)CC1CCOC1(c1ccccc1)c1ccccc1,7 +pos,test,1839,POS-C012215,CN(C)CC1CN(C(=O)c2ccc3ccccc3n2)CC12CCOCC2,[M+H]+,322897,322899,354.2176,3,20.0,CN(C)CC1CN(C(=O)c2ccc3ccccc3n2)CC12CCOCC2,4 +pos,test,1840,POS-C012223,CN(C)CCC1c2ccccc2C(O)c2ccccc2S1(=O)=O,[M+H]+,222811,222813,332.13149,42,60.0,CN(C)CCC1c2ccccc2C(O)c2ccccc2S1(=O)=O,7 +pos,test,1841,POS-C012225,CN(C)CCC=C1c2ccccc2C=Cc2ccccc21,[M+H]+,284736,284738,276.17468,21,20.0,CN(C)CCC=C1c2ccccc2C=Cc2ccccc12,15 +pos,test,1842,POS-C012238,CN(C)CCCN(CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,[M+H]+,272960,272962,453.25684,18,20.0,CN(C)CCCN(CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,4 +pos,test,1843,POS-C012241,CN(C)CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21,[M+H]+,212938,212940,353.12938,52,45.0,CN(C)CCCN1c2ccccc2Sc2c1cc(C(F)(F)F)cc2,7 +pos,test,1844,POS-C012247,CN(C)CCCNC(=O)c1ccccc1-c1n[nH]c2c1CCCC2,[M+H]+,268847,268849,327.21794,43,60.0,CN(C)CCCNC(=O)c1ccccc1-c1n[nH]c2c1CCCC2,15 +pos,test,1845,POS-C012255,CN(C)CCCOc1ccc2c(c1)Sc1ccccc1CC2O,[M+H]+,263374,263376,330.15223,8,20.0,CN(C)CCCOc1ccc2c(c1)Sc1ccccc1CC2O,7 +pos,test,1846,POS-C012256,CN(C)CCCOc1nn(Cc2ccccc2)c2ccccc12,[M+H]+,261695,261697,310.19139,45,20.0,CN(C)CCCOc1nn(Cc2ccccc2)c2ccccc12,15 +pos,test,1847,POS-C012260,CN(C)CCCn1c2c(c(SCC(=O)Nc3ccc(OC(F)(F)F)cc3)nc1=O)CCCC2,[M+H]+,341895,341897,485.18287,27,20.0,CN(C)CCCn1c2c(c(SCC(=O)Nc3ccc(OC(F)(F)F)cc3)nc1=O)CCCC2,4 +pos,test,1848,POS-C012272,CN(C)CCN(C)Cc1ccccc1Sc1ccccc1F,[M+H]+,227107,227109,319.16387,69,20.0,CN(C)CCN(C)Cc1ccccc1Sc1ccccc1F,15 +pos,test,1849,POS-C012274,CN(C)CCN(Cc1ccccc1)c1ccccn1,[M+H]+,145250,145252,256.18082,28,60.0,CN(C)CCN(Cc1ccccc1)c1ccccn1,15 +pos,test,1850,POS-C012278,CN(C)CCN1CC(C(=O)N2CCN(c3ccnc4ccccc34)CC2)CC1=O,[M+H]+,344599,344601,396.2394,150,20.0,CN(C)CCN1CC(C(=O)N2CCN(c3ccnc4ccccc34)CC2)CC1=O,7 +pos,test,1851,POS-C012296,CN(C)CCOc1cc(CNC(=O)N2CCCC2(C)C)ccn1,[M+H]+,197160,197162,321.2285,30,20.0,CN(C)CCOc1nccc(CNC(=O)N2CCCC2(C)C)c1,7 +pos,test,1852,POS-C012302,CN(C)CCOc1cccc(CNC(=O)N2CCCC2c2nc3ccccc3s2)c1,[M+H]+,357891,357893,425.20057,29,30.0,CN(C)CCOc1cccc(CNC(=O)N2CCCC2c2nc3ccccc3s2)c1,7 +pos,test,1853,POS-C012305,CN(C)CCSC1c2ccccc2CSc2ccccc21,[M+H]+,530793,530795,316.11882,21,60.0,CN(C)CCSC1c2ccccc2CSc2ccccc21,4 +pos,test,1854,POS-C012318,CN(C)CCn1ccc(NC(=O)C2CCCN2C(=O)Cc2ccccc2)n1,[M+H]+,298202,298204,370.22375,14,20.0,CN(C)CCn1ccc(NC(=O)C2CCCN2C(=O)Cc2ccccc2)n1,7 +pos,test,1855,POS-C012333,CN(C)Cc1noc2ccc(NC(=O)NCCc3ccccc3)cc12,[M+H]+,260125,260127,339.18155,31,20.0,CN(C)Cc1noc2ccc(NC(=O)NCCc3ccccc3)cc12,7 +pos,test,1856,POS-C012334,CN(C)Cc1noc2ccc(NC(=O)Nc3c(F)cccc3F)cc12,[M+H]+,163897,163899,347.13141,24,60.0,CN(C)Cc1noc2ccc(NC(=O)Nc3c(F)cccc3F)cc12,12 +pos,test,1857,POS-C012341,CN(C)S(=O)(=O)CCn1cc(-c2ccc3[nH]ccc3c2)nn1,[M+H]+,69793,69795,320.11757,72,20.0,CN(C)S(=O)(=O)CCn1cc(-c2cc3c(cc2)[nH]cc3)nn1,4 +pos,test,1858,POS-C012347,CN(C)S(=O)(=O)N1CCC(S(=O)(=O)Cc2ccco2)C1,[M+H]+,18485,18487,323.07299,13,15.0,CN(C)S(=O)(=O)N1CCC(S(=O)(=O)Cc2ccco2)C1,9 +pos,test,1859,POS-C012348,CN(C)S(=O)(=O)N1CCN(S(=O)(=O)N2CCCC2)CC1,[M+H]+,6161,6163,327.11552,35,30.0,CN(C)S(=O)(=O)N1CCN(S(=O)(=O)N2CCCC2)CC1,7 +pos,test,1860,POS-C012357,CN(C)S(=O)(=O)c1ccc(C(=O)N2CCC(n3nc(C4CC4)ccc3=O)CC2)cc1,[M+H]+,322216,322218,431.17475,34,60.0,CN(C)S(=O)(=O)c1ccc(C(=O)N2CCC(n3nc(C4CC4)ccc3=O)CC2)cc1,7 +pos,test,1861,POS-C012360,CN(C)S(=O)(=O)c1ccc(C(=O)NCc2ccccn2)cc1,[M+H]+,96791,96793,320.10634,38,20.0,CN(C)S(=O)(=O)c1ccc(C(=O)NCc2ccccn2)cc1,7 +pos,test,1862,POS-C012374,CN(C)[C@@H](CCOc1cccc2ccccc12)c1ccccc1,[M+H]+,316349,316351,306.18524,25,60.0,CN(C)[C@@H](CCOc1cccc2ccccc12)c1ccccc1,15 +pos,test,1863,POS-C012385,CN(C)[C@H]1CN(C2CCc3cccc(F)c32)C[C@@H]1c1ccc(N2CCN(S(C)(=O)=O)CC2)cc1,[M+H]+,389156,389158,487.25375,9,20.0,CN(C)[C@H]1CN(C2CCc3c2c(F)ccc3)C[C@@H]1c1ccc(N2CCN(S(C)(=O)=O)CC2)cc1,7 +pos,test,1864,POS-C012396,CN(C)c1cc(N2CCN(c3ncnc4ccccc34)CC2)ncn1,[M+H]+,222500,222502,336.19312,33,60.0,CN(C)c1cc(N2CCN(c3ncnc4ccccc34)CC2)ncn1,7 +pos,test,1865,POS-C012400,CN(C)c1cc2c(cc1Sc1nc3c(N)nccc3n1CCNCC(C)(C)C)OCO2,[M+H]+,491146,491148,443.22237,34,60.0,CN(C)c1cc2c(cc1Sc1nc3c(ccnc3N)n1CCNCC(C)(C)C)OCO2,4 +pos,test,1866,POS-C012407,CN(C)c1ccc(/C=N/NC(=O)C2CC2C(=O)N/N=C/c2ccc(N(C)C)cc2)cc1,[M+H]+,547823,547825,421.23465,27,20.0,CN(C)c1ccc(/C=N/NC(=O)C2CC2C(=O)N/N=C/c2ccc(N(C)C)cc2)cc1,4 +pos,test,1867,POS-C012409,CN(C)c1ccc(/C=N/NC(=S)NCc2ccco2)cc1,[M+H]+,101284,101286,303.12741,27,15.0,CN(C)c1ccc(/C=N/NC(=S)NCc2ccco2)cc1,7 +pos,test,1868,POS-C012420,CN(C)c1ccc(C(=O)Nc2ccc(Cn3ccnc3)cc2)cc1,[M+H]+,253727,253729,321.17099,11,20.0,CN(C)c1ccc(C(=O)Nc2ccc(Cn3ccnc3)cc2)cc1,7 +pos,test,1869,POS-C012424,CN(C)c1ccc(C(CNc2oc(Cc3cccc4ccccc34)nc2C#N)N(C)C)cc1,[M+H]+,496924,496926,440.24449,150,20.0,CN(C)c1ccc(C(CNc2c(C#N)nc(Cc3cccc4ccccc34)o2)N(C)C)cc1,4 +pos,test,1870,POS-C012427,CN(C)c1ccc(C2(C(=O)N3CC(n4cncn4)C3)CC2)cc1,[M+H]+,184297,184299,312.18189,9,15.0,CN(C)c1ccc(C2(C(=O)N3CC(n4cncn4)C3)CC2)cc1,6 +pos,test,1871,POS-C012428,CN(C)c1ccc(C2(C(=O)N3CCCC(c4nnc5ccccn45)C3)CC2)cc1,[M+H]+,357083,357085,390.22884,15,60.0,CN(C)c1ccc(C2(C(=O)N3CCCC(c4nnc5ccccn45)C3)CC2)cc1,7 +pos,test,1872,POS-C012431,CN(C)c1ccc(C2(C(=O)O)CC2)cc1,[M+H]+,28087,28089,206.11755,106,20.0,CN(C)c1ccc(C2(C(=O)O)CC2)cc1,7 +pos,test,1873,POS-C012442,CN(C)c1ccc(N2CCN(c3cnccc3C#N)CC2)nn1,[M+H]+,140598,140600,310.17747,116,20.0,CN(C)c1ccc(N2CCN(c3cnccc3C#N)CC2)nn1,7 +pos,test,1874,POS-C012455,CN(C)c1ccc(OC2CCN(C(=O)c3cccc(C#N)c3)C2)nn1,[M+H]+,215107,215109,338.16115,10,20.0,CN(C)c1ccc(OC2CCN(C(=O)c3cccc(C#N)c3)C2)nn1,7 +pos,test,1875,POS-C012472,CN(C)c1cccc(C(=O)N2CCSC(c3cccs3)CC2)c1,[M+H]+,475404,475406,347.12463,14,20.0,CN(C)c1cccc(C(=O)N2CCSC(c3cccs3)CC2)c1,6 +pos,test,1876,POS-C012473,CN(C)c1cccc(C(=O)NCC2(N3CCOCC3)CCC2)c1,[M+H]+,235969,235971,318.2176,18,20.0,CN(C)c1cccc(C(=O)NCC2(N3CCOCC3)CCC2)c1,7 +pos,test,1877,POS-C012477,CN(C)c1cccc(C(=O)NCc2cc(-c3cccnc3)nn2C)c1,[M+H]+,257014,257016,336.18189,12,20.0,CN(C)c1cccc(C(=O)NCc2cc(-c3cccnc3)nn2C)c1,7 +pos,test,1878,POS-C012491,CN(C)c1cccc2c(S(=O)(=O)NCCCCCN)cccc12,[M+H]+,471113,471115,336.17402,43,20.0,CN(C)c1c2cccc(S(=O)(=O)NCCCCCN)c2ccc1,7 +pos,test,1879,POS-C012493,CN(C)c1cccc2c(S(=O)(=O)Nc3ccc(NC(=O)C(C)(C)CO)cc3)cccc12,[M+H]+,547600,547602,442.1795,43,60.0,CN(C)c1cccc2c(S(=O)(=O)Nc3ccc(NC(=O)C(C)(C)CO)cc3)cccc12,7 +pos,test,1880,POS-C012503,CN(C)c1ccnc(N2CCN(c3nccc(N(C)C)n3)CC2)n1,[M+H]+,153153,153155,329.21967,8,45.0,CN(C)c1ccnc(N2CCN(c3nccc(N(C)C)n3)CC2)n1,7 +pos,test,1881,POS-C012516,CN(C)c1nc(CNC(=O)C2CCCCC2)nc(N2CCOCC2)n1,[M+H]+,526925,526927,349.23465,43,60.0,CN(C)c1nc(CNC(=O)C2CCCCC2)nc(N2CCOCC2)n1,15 +pos,test,1882,POS-C012520,CN(C)c1nc(CNC(=O)c2ccsc2)nc(N2CCOCC2)n1,[M+H]+,107357,107359,349.14412,8,60.0,CN(C)c1nc(CNC(=O)c2ccsc2)nc(N2CCOCC2)n1,7 +pos,test,1883,POS-C012540,CN(C)c1ncc(NC(=O)c2ccccc2Cl)c(N(C)C)n1,[M+H]+,98554,98556,320.12726,4,20.0,CN(C)c1ncc(NC(=O)c2ccccc2Cl)c(N(C)C)n1,7 +pos,test,1884,POS-C012542,CN(C)c1ncc(NS(=O)(=O)c2ccc3c(c2)CCO3)cn1,[M+H]+,67366,67368,321.10159,26,20.0,CN(C)c1ncc(NS(=O)(=O)c2ccc3c(c2)CCO3)cn1,7 +pos,test,1885,POS-C012561,CN(C)c1ncnc2cc(C(=O)O)ccc12,[M+H]+,11698,11700,218.0924,78,60.0,CN(C)c1c2ccc(C(=O)O)cc2ncn1,5 +pos,test,1886,POS-C012572,CN(C1CCCCC1)S(=O)(=O)c1ccc(NC(=S)NC(=O)CCc2ccccc2)cc1,[M+H]+,358820,358822,460.17231,123,20.0,CN(C1CCCCC1)S(=O)(=O)c1ccc(NC(=S)NC(=O)CCc2ccccc2)cc1,4 +pos,test,1887,POS-C012590,CN(C1CCN(c2nc3ccccc3s2)C1)S(C)(=O)=O,[M+H]+,46903,46905,312.08349,14,20.0,CN(C1CCN(c2nc3ccccc3s2)C1)S(C)(=O)=O,7 +pos,test,1888,POS-C012603,CN(C1CN(c2ccc3nnc(C(C)(C)C)n3n2)C1)S(=O)(=O)C1CCCCC1,[M+H]+,272432,272434,407.22237,116,20.0,CN(C1CN(c2nn3c(C(C)(C)C)nnc3cc2)C1)S(=O)(=O)C1CCCCC1,5 +pos,test,1889,POS-C012606,CN(C1CN(c2ccccn2)C1)S(=O)(=O)c1ccccc1OC(F)(F)F,[M+H]+,126224,126226,388.09372,27,60.0,CN(C1CN(c2ccccn2)C1)S(=O)(=O)c1ccccc1OC(F)(F)F,7 +pos,test,1890,POS-C012609,CN(CC(=O)N(C)C1C2CC3CC(C2)CC1C3)C1CCS(=O)(=O)C1,[M+H]+,237686,237688,355.20499,48,20.0,CN(CC(=O)N(C)C1C2CC3CC(C2)CC1C3)C1CCS(=O)(=O)C1,7 +pos,test,1891,POS-C012621,CN(CC(=O)NC1CC1)C(=O)C1CCN(c2noc3ccc(Cl)cc23)CC1,[M+H]+,261350,261352,391.15314,11,20.0,CN(CC(=O)NC1CC1)C(=O)C1CCN(c2noc3c2cc(Cl)cc3)CC1,4 +pos,test,1892,POS-C012630,CN(CC(=O)O)C(=N)N,[M+H]+,424877,424879,132.07675,77,20.0,CN(CC(=O)O)C(=N)N,12 +pos,test,1893,POS-C012640,CN(CC(=O)O)c1ncc(-c2nnnn2-c2ccccc2)c(-c2ccc(Cl)cc2)n1,[M+H]+,275231,275233,422.11268,81,60.0,CN(CC(=O)O)c1ncc(-c2nnnn2-c2ccccc2)c(-c2ccc(Cl)cc2)n1,7 +pos,test,1894,POS-C012646,CN(CC1(O)CCCC1)C(=O)CCc1cscn1,[M+H]+,50999,51001,269.13182,27,60.0,CN(CC1(O)CCCC1)C(=O)CCc1cscn1,7 +pos,test,1895,POS-C012650,CN(CC1(O)CCCC1)C(=O)c1cc(C(N)=O)c[nH]1,[M+H]+,50201,50203,266.14992,25,15.0,CN(CC1(O)CCCC1)C(=O)c1cc(C(N)=O)c[nH]1,4 +pos,test,1896,POS-C012663,CN(CC1CCCCC1)C(=O)c1nnc(C(C)(C)S(C)(=O)=O)o1,[M+H]+,114428,114430,344.16385,53,20.0,CN(CC1CCCCC1)C(=O)c1nnc(C(C)(C)S(C)(=O)=O)o1,7 +pos,test,1897,POS-C012675,CN(CC1CCOC1)C(=O)Nc1cccc(C(N)=O)n1,[M+H]+,49414,49416,279.14517,28,60.0,CN(CC1CCOC1)C(=O)Nc1cccc(C(N)=O)n1,7 +pos,test,1898,POS-C012680,CN(CC1CN(c2cccc(C#N)n2)C1)S(=O)(=O)C1CC1,[M+H]+,72226,72228,307.12232,108,20.0,CN(CC1CN(c2cccc(C#N)n2)C1)S(=O)(=O)C1CC1,7 +pos,test,1899,POS-C012687,CN(CC1CN(c2nccn3nccc23)C1)S(=O)(=O)C1CC1,[M+H]+,74096,74098,322.13322,19,20.0,CN(CC1CN(c2nccn3nccc23)C1)S(=O)(=O)C1CC1,8 +pos,test,1900,POS-C012690,CN(CC1CN(c2ncnc3c2nnn3-c2ccccc2)C1)S(=O)(=O)C1CC1,[M+H]+,222550,222552,400.15502,91,20.0,CN(CC1CN(c2ncnc3c2nnn3-c2ccccc2)C1)S(=O)(=O)C1CC1,4 +pos,test,1901,POS-C012698,CN(CC1COCCO1)c1cc(-c2ccccc2)nc2ccnn12,[M+H]+,218539,218541,325.1659,8,45.0,CN(CC1COCCO1)c1cc(-c2ccccc2)nc2ccnn12,6 +pos,test,1902,POS-C012704,CN(CCC#N)C(=O)C(=O)Nc1cc(C(F)(F)F)ccn1,[M+H]+,22516,22518,301.09069,42,20.0,CN(CCC#N)C(=O)C(=O)Nc1nccc(C(F)(F)F)c1,4 +pos,test,1903,POS-C012707,CN(CCC(=O)O)C(=O)c1ccsc1C(F)(F)F,[M+H]+,162,164,282.04062,38,60.0,CN(CCC(=O)O)C(=O)c1c(C(F)(F)F)scc1,4 +pos,test,1904,POS-C012713,CN(CCCCCCNc1ccnc2cc(Cl)ccc12)CCCCCCNc1ccnc2cc(Cl)ccc12,[M+H]+,554221,554223,552.26553,123,20.0,CN(CCCCCCNc1c2ccc(Cl)cc2ncc1)CCCCCCNc1c2ccc(Cl)cc2ncc1,3 +pos,test,1905,POS-C012714,CN(CCCNC(=O)C1CCCN(C(=O)c2cccc(Cl)c2)C1)c1ccccc1,[M+H]+,547744,547746,414.19428,15,30.0,CN(CCCNC(=O)C1CCCN(C(=O)c2cc(Cl)ccc2)C1)c1ccccc1,7 +pos,test,1906,POS-C012721,CN(CCCc1cc(-c2ccccc2)no1)C(=O)C1(C#N)CCCC1,[M+H]+,289424,289426,338.1863,59,30.0,CN(CCCc1cc(-c2ccccc2)no1)C(=O)C1(C#N)CCCC1,7 +pos,test,1907,POS-C012726,CN(CCN1CCOCC1)C(=O)C1CCC(Nc2cnccn2)CC1,[M+H]+,237481,237483,348.2394,41,30.0,CN(CCN1CCOCC1)C(=O)C1CCC(Nc2nccnc2)CC1,7 +pos,test,1908,POS-C012730,CN(CCNS(C)(=O)=O)C(=O)c1ccc(F)cc1,[M+H]+,16273,16275,275.08602,22,20.0,CN(CCNS(C)(=O)=O)C(=O)c1ccc(F)cc1,4 +pos,test,1909,POS-C012735,CN(CCO)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCC([C@@H](O)c4ccccc4-c4ccc(Cl)cc4)CC3)cc2)cc1S(=O)(=O)C(F)(F)F,[M+H]+,422429,422431,945.23985,13,60.0,CN(CCO)CC[C@H](CSc1ccccc1)Nc1c(S(=O)(=O)C(F)(F)F)cc(S(=O)(=O)NC(=O)c2ccc(N3CCC([C@@H](O)c4ccccc4-c4ccc(Cl)cc4)CC3)cc2)cc1,6 +pos,test,1910,POS-C012739,CN(CCOC(=O)c1cccc(Br)c1)Cc1ccccc1,[M+H]+,169920,169922,348.05937,11,30.0,CN(CCOC(=O)c1cccc(Br)c1)Cc1ccccc1,3 +pos,test,1911,POS-C012740,CN(CCOc1ccc(-c2ccc3c(c2)OCO3)cc1C(C)(C)C)CC(=O)O,[M+H]+,342758,342760,386.1962,50,30.0,CN(CCOc1c(C(C)(C)C)cc(-c2cc3c(cc2)OCO3)cc1)CC(=O)O,7 +pos,test,1912,POS-C012745,CN(CC[C@H](N)CC(=O)N[C@H]1C=C[C@H](n2ccc(N)nc2=O)O[C@@H]1C(=O)O)C(=N)N,[M+H]+,196178,196180,423.20989,22,20.0,CN(CC[C@H](N)CC(=O)N[C@H]1C=C[C@H](n2ccc(N)nc2=O)O[C@@H]1C(=O)O)C(=N)N,4 +pos,test,1913,POS-C012746,CN(CCc1ccc(Cl)c(Cl)c1)CC(O)COc1ccc(NS(C)(=O)=O)cc1,[M+H]+,263667,263669,447.09066,43,60.0,CN(CCc1cc(Cl)c(Cl)cc1)CC(O)COc1ccc(NS(C)(=O)=O)cc1,7 +pos,test,1914,POS-C012765,CN(Cc1ccc(Cl)cc1)C(=O)CC1(C)CCS(=O)(=O)N1,[M+H]+,510712,510714,331.08777,55,20.0,CN(Cc1ccc(Cl)cc1)C(=O)CC1(C)CCS(=O)(=O)N1,4 +pos,test,1915,POS-C012769,CN(Cc1ccc(O)cc1)C(=O)CC1(O)CCCCC1,[M+H]+,151918,151920,278.17507,39,60.0,CN(Cc1ccc(O)cc1)C(=O)CC1(O)CCCCC1,4 +pos,test,1916,POS-C012772,CN(Cc1cccc(-c2ccncc2)c1)C(=O)Oc1ccc(-c2ccc(C(N)=O)cc2)cc1,[M+H]+,390975,390977,438.18122,17,20.0,CN(Cc1cc(-c2ccncc2)ccc1)C(=O)Oc1ccc(-c2ccc(C(N)=O)cc2)cc1,5 +pos,test,1917,POS-C012787,CN(Cc1ccccc1)C(=O)c1ccc(-c2cccs2)nc1,[M+H]+,527870,527872,309.10561,32,20.0,CN(Cc1ccccc1)C(=O)c1ccc(-c2cccs2)nc1,7 +pos,test,1918,POS-C012789,CN(Cc1ccccc1)C(=S)NC(=O)c1ccc(C(C)(C)C)c(Br)c1,[M+H]+,288645,288647,419.07872,17,20.0,CN(Cc1ccccc1)C(=S)NC(=O)c1cc(Br)c(C(C)(C)C)cc1,4 +pos,test,1919,POS-C012798,CN(Cc1ccccc1F)C(=O)c1cccn2c(=O)[nH]nc12,[M+H]+,85944,85946,301.10953,16,20.0,CN(Cc1ccccc1F)C(=O)c1cccn2c(=O)[nH]nc12,4 +pos,test,1920,POS-C012811,CN(Cc1cnn(C)c1)C(=O)c1cc(N2CCOCC2)ccn1,[M+H]+,146424,146426,316.1768,56,20.0,CN(Cc1cn(C)nc1)C(=O)c1nccc(N2CCOCC2)c1,7 +pos,test,1921,POS-C012812,CN(Cc1csc(-c2ccccc2)n1)CC1CCCCO1,[M+H]+,469979,469981,303.15256,17,30.0,CN(Cc1csc(-c2ccccc2)n1)CC1CCCCO1,4 +pos,test,1922,POS-C012828,CN([C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1)S(=O)(=O)c1ccc(F)cc1,[M+H]+,486737,486739,417.12788,37,30.0,CN([C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1)S(=O)(=O)c1ccc(F)cc1,4 +pos,test,1923,POS-C012831,CN(c1cc(C(=O)O)ccn1)C1CCCC1,[M+H]+,29239,29241,221.12845,20,20.0,CN(c1nccc(C(=O)O)c1)C1CCCC1,8 +pos,test,1924,POS-C012841,CN(c1cccc(CNC(=O)NC2(C)COC2)c1)S(C)(=O)=O,[M+H]+,455319,455321,328.13255,36,60.0,CN(c1cccc(CNC(=O)NC2(C)COC2)c1)S(C)(=O)=O,4 +pos,test,1925,POS-C012847,CN(c1ccccc1)c1ccc(C(=O)NC2CCS(=O)(=O)CC2)cn1,[M+H]+,221441,221443,360.13764,63,60.0,CN(c1ccccc1)c1ncc(C(=O)NC2CCS(=O)(=O)CC2)cc1,4 +pos,test,1926,POS-C012848,CN(c1ccccc1)c1ccc2c(c1)CCC[C@H]2CNc1cnccc1C(=O)O,[M+H]+,548948,548950,388.20195,15,15.0,CN(c1ccccc1)c1cc2c(cc1)[C@H](CNc1c(C(=O)O)ccnc1)CCC2,4 +pos,test,1927,POS-C012854,CN(c1ccnc(C(F)(F)F)c1)C1CCNCC1,[M+H]+,505904,505906,260.13691,83,20.0,CN(c1cc(C(F)(F)F)ncc1)C1CCNCC1,15 +pos,test,1928,POS-C012856,CN(c1ccnc(Nc2cc(N3CCOCC3)cc(N3CCOCC3)c2)n1)c1cccc2[nH]ncc12,[M+H]+,387370,387372,487.25645,7,60.0,CN(c1nc(Nc2cc(N3CCOCC3)cc(N3CCOCC3)c2)ncc1)c1c2cn[nH]c2ccc1,4 +pos,test,1929,POS-C012860,CN(c1nc(-c2ccccc2)cs1)C1CCS(=O)(=O)C1,[M+H]+,66469,66471,309.0726,57,45.0,CN(c1nc(-c2ccccc2)cs1)C1CCS(=O)(=O)C1,15 +pos,test,1930,POS-C012861,CN(c1nc2c(C(F)(F)F)cccc2s1)C1CN(c2cnccn2)C1,[M+H]+,120620,120622,366.09948,44,20.0,CN(c1nc2c(C(F)(F)F)cccc2s1)C1CN(c2cnccn2)C1,7 +pos,test,1931,POS-C012863,CN(c1nc2cc(Cl)ccc2o1)C1CN(c2nccnc2C#N)C1,[M+H]+,515668,515670,341.09121,41,20.0,CN(c1nc2cc(Cl)ccc2o1)C1CN(c2nccnc2C#N)C1,4 +pos,test,1932,POS-C012892,CN(c1ncccc1C(F)(F)F)C1CCCN(C(=O)c2cccc3c2OCCO3)C1,[M+H]+,312612,312614,422.1686,8,20.0,CN(c1ncccc1C(F)(F)F)C1CCCN(C(=O)c2cccc3c2OCCO3)C1,4 +pos,test,1933,POS-C012901,CN/C(=C\[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1,[M+H]+,53112,53114,315.14854,48,20.0,CN/C(=C\[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1,12 +pos,test,1934,POS-C012908,CN1C(=O)C(Cc2ccc3ccccc3c2)N=C(c2ccc(O)cc2)c2cc(Cl)ccc21,[M+H]+,390696,390698,441.13643,37,60.0,CN1C(=O)C(Cc2cc3ccccc3cc2)N=C(c2ccc(O)cc2)c2c1ccc(Cl)c2,5 +pos,test,1935,POS-C012910,CN1C(=O)C(O)(CC(=O)c2cccc3ccccc23)c2ccccc21,[M+H]+,304598,304600,332.12812,27,60.0,CN1C(=O)C(O)(CC(=O)c2cccc3ccccc23)c2ccccc21,4 +pos,test,1936,POS-C012919,CN1C(=O)CC(C(=O)Nc2ccncc2)C1c1ccc(F)cc1,[M+H]+,164108,164110,314.12993,23,20.0,CN1C(=O)CC(C(=O)Nc2ccncc2)C1c1ccc(F)cc1,7 +pos,test,1937,POS-C012923,CN1C(=O)CC(C(=O)O)C1c1ccccc1,[M+H]+,26034,26036,220.09682,55,30.0,CN1C(=O)CC(C(=O)O)C1c1ccccc1,7 +pos,test,1938,POS-C012934,CN1C(=O)CCC1CC(=O)O,[M+H]+,431518,431520,158.08117,62,20.0,CN1C(=O)CCC1CC(=O)O,7 +pos,test,1939,POS-C012936,CN1C(=O)CC[C@H]1c1cccnc1,[M+H]+,2593,2595,177.10224,62,60.0,CN1C(=O)CC[C@H]1c1cnccc1,7 +pos,test,1940,POS-C012947,CN1C(=O)CN(C2CCN(C(=O)c3cc4ccccc4o3)CC2)C1=O,[M+H]+,214018,214020,342.14483,11,60.0,CN1C(=O)CN(C2CCN(C(=O)c3cc4ccccc4o3)CC2)C1=O,4 +pos,test,1941,POS-C012951,CN1C(=O)COc2cc(NC(=O)CCCc3nc(=O)c4ccccc4[nH]3)ccc21,[M+H]+,309191,309193,393.15573,9,30.0,CN1C(=O)COc2cc(NC(=O)CCCc3nc(=O)c4ccccc4[nH]3)ccc21,7 +pos,test,1942,POS-C012953,CN1C(=O)C[C@@H](CNC(=O)CCCN2C(=O)c3ccccc3C2=O)[C@@H]1c1nccn1C,[M+H]+,340107,340109,424.19793,14,20.0,CN1C(=O)C[C@@H](CNC(=O)CCCN2C(=O)c3ccccc3C2=O)[C@@H]1c1nccn1C,7 +pos,test,1943,POS-C012955,CN1C(=O)Cc2cc(NC(=O)Nc3cccc(Cl)c3)ccc21,[M+H]+,515867,515869,316.08473,14,30.0,CN1C(=O)Cc2cc(NC(=O)Nc3cccc(Cl)c3)ccc21,4 +pos,test,1944,POS-C012957,CN1C(=O)Cc2cc(NC(=O)c3ccccc3C(F)(F)F)ccc21,[M+H]+,157737,157739,335.10019,13,60.0,CN1C(=O)Cc2cc(NC(=O)c3ccccc3C(F)(F)F)ccc21,4 +pos,test,1945,POS-C012966,CN1C(=O)NC2(CCN(C(=O)Nc3cccc(C(=O)N4CCc5ccccc54)c3)CC2)C1=O,[M+H]+,366731,366733,448.19793,8,20.0,CN1C(=O)NC2(CCN(C(=O)Nc3cccc(C(=O)N4CCc5ccccc54)c3)CC2)C1=O,7 +pos,test,1946,POS-C012973,CN1C(=O)NC2c3ccccc3OC13CCCS(=O)(=O)C23,[M+H]+,66743,66745,309.09035,36,20.0,CN1C(=O)NC2c3ccccc3OC13CCCS(=O)(=O)C23,4 +pos,test,1947,POS-C012975,CN1C(=O)[C@@H](Cc2ccccc2)NC1(C)C,[M+H]+,48730,48732,219.14919,25,20.0,CN1C(=O)[C@@H](Cc2ccccc2)NC1(C)C,9 +pos,test,1948,POS-C012981,CN1C(=O)[C@H](Cc2ccccc2)NC1(C)C,[M+H]+,48738,48740,219.14919,44,60.0,CN1C(=O)[C@H](Cc2ccccc2)NC1(C)C,4 +pos,test,1949,POS-C012996,CN1C(=O)c2cccc3c(S(=O)(=O)Nc4nccs4)ccc1c23,[M+H]+,82836,82838,346.03146,11,20.0,CN1C(=O)c2cccc3c(S(=O)(=O)Nc4nccs4)ccc1c23,4 +pos,test,1950,POS-C012997,CN1C(=O)c2ccccc2-n2c(nc3ccccc3c2=O)/C1=C/c1ccccc1,[M+H]+,361654,361656,380.13935,99,20.0,CN1C(=O)c2ccccc2-n2c(nc3ccccc3c2=O)/C1=C/c1ccccc1,7 +pos,test,1951,POS-C013004,CN1C(=O)c2ccccc2NC(c2ccccc2Cl)N1C,[M+H]+,125495,125497,302.10547,150,20.0,CN1C(=O)c2ccccc2NC(c2ccccc2Cl)N1C,7 +pos,test,1952,POS-C013016,CN1C2C=C(N(C(=O)c3ccc(Cl)cc3)c3ccccc3)CC1CC2,[M+H]+,310112,310114,353.14152,23,20.0,CN1C2C=C(N(C(=O)c3ccc(Cl)cc3)c3ccccc3)CC1CC2,4 +pos,test,1953,POS-C013022,CN1C2CCC1CN(C(=O)C(=O)NCC(C)(C)N1CCCCC1)CC2,[M+H]+,273166,273168,351.27545,10,20.0,CN1C2CCC1CN(C(=O)C(=O)NCC(C)(C)N1CCCCC1)CC2,7 +pos,test,1954,POS-C013023,CN1C2CCCC1CC(NC(=O)c1n[nH]c3ccccc13)C2,[M+H]+,187607,187609,299.18664,27,60.0,CN1C2CCCC1CC(NC(=O)c1n[nH]c3ccccc13)C2,7 +pos,test,1955,POS-C013033,CN1CC(C(=O)NC(C)(C)COc2ncc(Cl)cc2Cl)CC1=O,[M+H]+,101894,101896,360.08762,25,30.0,CN1CC(C(=O)NC(C)(C)COc2c(Cl)cc(Cl)cn2)CC1=O,4 +pos,test,1956,POS-C013043,CN1CC(CN2CC(Oc3ccnc(C(F)(F)F)c3)C2)CC1=O,[M+H]+,98684,98686,330.14239,36,15.0,CN1CC(CN2CC(Oc3ccnc(C(F)(F)F)c3)C2)CC1=O,8 +pos,test,1957,POS-C013057,CN1CC2(CC3CCC(C2)N3c2nc3ccccc3o2)OCC1=O,[M+H]+,221226,221228,328.16557,18,45.0,CN1CC2(CC3CCC(C2)N3c2nc3ccccc3o2)OCC1=O,6 +pos,test,1958,POS-C013060,CN1CC2(CC3CCC(C2)N3c2ncncc2F)OCC1=O,[M+H]+,102516,102518,307.15648,69,20.0,CN1CC2(CC3CCC(C2)N3c2ncncc2F)OCC1=O,5 +pos,test,1959,POS-C013070,CN1CCC(C(=O)N(Cc2ccc3c(c2)OCO3)C2CCCCC2)CC1=O,[M+H]+,488599,488601,373.21218,11,15.0,CN1CCC(C(=O)N(Cc2cc3c(cc2)OCO3)C2CCCCC2)CC1=O,7 +pos,test,1960,POS-C013077,CN1CCC(CCNC(=O)C2CCc3sc(C(=O)N4CCCC4)cc3C2)CC1,[M+H]+,346447,346449,404.23662,62,20.0,CN1CCC(CCNC(=O)C2CCc3sc(C(=O)N4CCCC4)cc3C2)CC1,4 +pos,test,1961,POS-C013093,CN1CCC(N2CCC(CCNC(=O)c3ccc(C(N)=O)[nH]3)CC2)CC1,[M+H]+,272749,272751,362.25505,21,20.0,CN1CCC(N2CCC(CCNC(=O)c3ccc(C(N)=O)[nH]3)CC2)CC1,7 +pos,test,1962,POS-C013094,CN1CCC(N2CCC(N(C)c3ncc(Cl)cn3)CC2)C1=O,[M+H]+,460177,460179,324.15856,53,20.0,CN1CCC(N2CCC(N(C)c3ncc(Cl)cn3)CC2)C1=O,4 +pos,test,1963,POS-C013096,CN1CCC(N2CCC(NC(=O)c3ccc(C(N)=O)s3)CC2)C1=O,[M+H]+,149513,149515,351.14854,50,20.0,CN1CCC(N2CCC(NC(=O)c3ccc(C(N)=O)s3)CC2)C1=O,7 +pos,test,1964,POS-C013117,CN1CCC(OC(c2ccccc2)c2ccccc2)CC1,[M+H]+,263241,263243,282.18524,41,60.0,CN1CCC(OC(c2ccccc2)c2ccccc2)CC1,31 +pos,test,1965,POS-C013124,CN1CCC(c2ccccc2CC(C)(C)Nc2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1,[M+H]+,409148,409150,577.32094,6,20.0,CN1CCC(c2ccccc2CC(C)(C)Nc2nc(-n3c(C(F)F)nc4ccccc43)nc(N3CCOCC3)n2)CC1,7 +pos,test,1966,POS-C013133,CN1CCC2OCCN(S(=O)(=O)c3cnn(-c4ccccc4)c3)C2C1,[M+H]+,188725,188727,363.14854,54,45.0,CN1CCC2OCCN(S(=O)(=O)c3cn(-c4ccccc4)nc3)C2C1,7 +pos,test,1967,POS-C013135,CN1CCCC(=C(c2cccs2)c2cccs2)C1,[M+H]+,97999,98001,276.08752,54,20.0,CN1CCCC(=C(c2cccs2)c2cccs2)C1,15 +pos,test,1968,POS-C013141,CN1CCCC(NC(=O)N2[C@@H]3CC[C@H]2CC(c2ccccc2)C3)C1,[M+H]+,299970,299972,328.23834,114,20.0,CN1CCCC(NC(=O)N2[C@@H]3CC[C@H]2CC(c2ccccc2)C3)C1,7 +pos,test,1969,POS-C013142,CN1CCCC(OC2c3ccccc3CSc3ccccc32)CC1,[M+H]+,321202,321204,340.17296,41,60.0,CN1CCCC(OC2c3ccccc3CSc3ccccc32)CC1,7 +pos,test,1970,POS-C013147,CN1CCCC1C(=O)N1CCN(C(=O)c2ccc(Oc3ccccc3)cn2)CC1,[M+H]+,341183,341185,395.20777,10,30.0,CN1CCCC1C(=O)N1CCN(C(=O)c2ncc(Oc3ccccc3)cc2)CC1,7 +pos,test,1971,POS-C013157,CN1CCCC1c1cc(C(=O)O)n[nH]1,[M+H]+,441723,441725,196.10805,22,30.0,CN1CCCC1c1cc(C(=O)O)n[nH]1,7 +pos,test,1972,POS-C013161,CN1CCCCC1CC(=O)O,[M+H]+,501951,501953,158.11755,46,60.0,CN1CCCCC1CC(=O)O,7 +pos,test,1973,POS-C013163,CN1CCCCC1COC(=O)C1(O)c2ccccc2CCc2ccccc21,[M+H]+,547707,547709,366.20637,37,60.0,CN1CCCCC1COC(=O)C1(O)c2ccccc2CCc2ccccc21,7 +pos,test,1974,POS-C013165,CN1CCCC[C@H]1C(=O)O,[M+H]+,501281,501283,144.1019,25,60.0,CN1CCCC[C@H]1C(=O)O,4 +pos,test,1975,POS-C013170,CN1CCC[C@@H]1Cc1c[nH]c2ccc(CCS(=O)(=O)c3ccccc3)cc12,[M+H]+,490652,490654,383.17877,5,20.0,CN1CCC[C@@H]1Cc1c[nH]c2c1cc(CCS(=O)(=O)c1ccccc1)cc2,15 +pos,test,1976,POS-C013171,CN1CCC[C@@H]1[C@@H](O)c1c[nH]c2ccc(Br)cc12,[M+H]+,67830,67832,309.0597,104,60.0,CN1CCC[C@@H]1[C@@H](O)c1c[nH]c2ccc(Br)cc12,15 +pos,test,1977,POS-C013173,CN1CCC[C@H]1COC(=O)c1ccccc1,[M+H]+,452249,452251,220.13321,52,20.0,CN1CCC[C@H]1COC(=O)c1ccccc1,4 +pos,test,1978,POS-C013182,CN1CCN(C(=O)C(C)(c2ccccc2)c2ccccc2)CC1,[M+H]+,292188,292190,309.19614,26,60.0,CN1CCN(C(=O)C(C)(c2ccccc2)c2ccccc2)CC1,7 +pos,test,1979,POS-C013194,CN1CCN(C(=O)CCNC(=O)N2CCCC(CO)C2)CC1,[M+H]+,115222,115224,313.22342,16,30.0,CN1CCN(C(=O)CCNC(=O)N2CCCC(CO)C2)CC1,4 +pos,test,1980,POS-C013203,CN1CCN(C(=O)NCC2CC(=O)N(Cc3ccccc3)C2)CC1,[M+H]+,235207,235209,331.21285,34,20.0,CN1CCN(C(=O)NCC2CC(=O)N(Cc3ccccc3)C2)CC1,7 +pos,test,1981,POS-C013208,CN1CCN(C(=O)c2c(NC(=O)c3ccco3)sc3c2CCC(C(C)(C)C)C3)CC1,[M+H]+,359603,359605,430.21589,47,20.0,CN1CCN(C(=O)c2c(NC(=O)c3ccco3)sc3c2CCC(C(C)(C)C)C3)CC1,4 +pos,test,1982,POS-C013219,CN1CCN(C(=O)c2ccccc2C(=O)O)CC1,[M+H]+,45548,45550,249.12337,27,30.0,CN1CCN(C(=O)c2ccccc2C(=O)O)CC1,4 +pos,test,1983,POS-C013226,CN1CCN(C(=S)NC(=O)c2ccc(Br)o2)CC1,[M+H]+,15383,15385,332.00629,10,15.0,CN1CCN(C(=S)NC(=O)c2ccc(Br)o2)CC1,7 +pos,test,1984,POS-C013250,CN1CCN(C2Cc3ccccc3[S+]([O-])c3ccc(Cl)cc32)CC1,[M+H]+,254901,254903,361.11359,89,20.0,CN1CCN(C2Cc3ccccc3[S+]([O-])c3ccc(Cl)cc32)CC1,7 +pos,test,1985,POS-C013258,CN1CCN(CC#CCOC2CCN(Cc3c4c(nn3C)CCC4)CC2)CC1,[M+H]+,347048,347050,386.29144,24,45.0,CN1CCN(CC#CCOC2CCN(Cc3c4c(nn3C)CCC4)CC2)CC1,7 +pos,test,1986,POS-C013264,CN1CCN(CC#CCOC2CCN(c3ccncc3Br)CC2)CC1,[M+H]+,269805,269807,407.1441,71,20.0,CN1CCN(CC#CCOC2CCN(c3ccncc3Br)CC2)CC1,4 +pos,test,1987,POS-C013266,CN1CCN(CC#CCOC2CCN(c3nc4c(cc3C#N)CCC4)CC2)CC1,[M+H]+,359741,359743,394.26014,78,60.0,CN1CCN(CC#CCOC2CCN(c3nc4c(cc3C#N)CCC4)CC2)CC1,7 +pos,test,1988,POS-C013267,CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1,[M+H]+,257222,257224,352.1768,28,60.0,CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3c2nccc3)CC1,7 +pos,test,1989,POS-C013270,CN1CCN(CC(=O)O)C2(CCCCC2)C1,[M+H]+,33300,33302,227.1754,64,60.0,CN1CCN(CC(=O)O)C2(CCCCC2)C1,7 +pos,test,1990,POS-C013277,CN1CCN(CCNC(=O)c2cc(Cl)c[nH]2)CC1(C)C,[M+H]+,511568,511570,299.16332,26,60.0,CN1CCN(CCNC(=O)c2cc(Cl)c[nH]2)CC1(C)C,4 +pos,test,1991,POS-C013279,CN1CCN(CCc2ccc(Cl)c(Cl)c2)CC1,[M+H]+,48300,48302,273.09198,35,60.0,CN1CCN(CCc2cc(Cl)c(Cl)cc2)CC1,7 +pos,test,1992,POS-C013284,CN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4cc(NC(=O)C5CC5)ncn4)cc3)cc2C(F)(F)F)CC1,[M+H]+,398728,398730,570.2435,137,20.0,CN1CCN(Cc2c(C(F)(F)F)cc(NC(=O)Nc3ccc(Oc4ncnc(NC(=O)C5CC5)c4)cc3)cc2)CC1,4 +pos,test,1993,POS-C013288,CN1CCN(Cc2nc(C(=O)O)cs2)CC1,[M+H]+,4926,4928,242.09577,17,30.0,CN1CCN(Cc2nc(C(=O)O)cs2)CC1,23 +pos,test,1994,POS-C013290,CN1CCN(NC(=O)c2cc(-c3ccc(Cl)s3)nc3ccccc23)CC1,[M+H]+,248420,248422,387.10409,95,20.0,CN1CCN(NC(=O)c2cc(-c3ccc(Cl)s3)nc3ccccc23)CC1,4 +pos,test,1995,POS-C013297,CN1CCN(S(=O)(=O)c2ccc(NC(=O)CCC(=O)O)cc2)CC1,[M+H]+,460014,460016,356.12747,65,20.0,CN1CCN(S(=O)(=O)c2ccc(NC(=O)CCC(=O)O)cc2)CC1,4 +pos,test,1996,POS-C013320,CN1CCN(c2ccc(-c3cccc(NC(=O)c4ccc(C(F)(F)F)cc4)c3)nn2)CC1,[M+H]+,350676,350678,442.18492,58,45.0,CN1CCN(c2ccc(-c3cccc(NC(=O)c4ccc(C(F)(F)F)cc4)c3)nn2)CC1,7 +pos,test,1997,POS-C013329,CN1CCN(c2ccc(C(=O)O)s2)CC1,[M+H]+,4420,4422,227.08487,20,30.0,CN1CCN(c2ccc(C(=O)O)s2)CC1,7 +pos,test,1998,POS-C013331,CN1CCN(c2ccc(N3C[C@H](CO)OC3=O)cc2F)C=N1,[M+H]+,68531,68533,309.13574,10,20.0,CN1CCN(c2c(F)cc(N3C[C@H](CO)OC3=O)cc2)C=N1,4 +pos,test,1999,POS-C013340,CN1CCN(c2ccc3nc(-c4ccc5nc(-c6ccc(Cl)cc6)[nH]c5c4)[nH]c3c2)CC1,[M+H]+,374873,374875,443.17455,3,20.0,CN1CCN(c2cc3c(cc2)nc(-c2cc4c(cc2)nc(-c2ccc(Cl)cc2)[nH]4)[nH]3)CC1,4 +pos,test,2000,POS-C013351,CN1CCN(c2cccc(Nc3nc4c(-c5ccc(S(C)(=O)=O)cc5)cccn4n3)c2)CC1,[M+H]+,493982,493984,463.19107,126,20.0,CN1CCN(c2cccc(Nc3nn4cccc(-c5ccc(S(C)(=O)=O)cc5)c4n3)c2)CC1,16 +pos,test,2001,POS-C013361,CN1CCN(c2nc(N(C)C)c3ccccc3n2)CC1,[M+H]+,108953,108955,272.18697,11,20.0,CN1CCN(c2nc3ccccc3c(N(C)C)n2)CC1,7 +pos,test,2002,POS-C013365,CN1CCN(c2nc3c(F)cccc3c(=O)n2-c2ccc(Oc3ccc(F)cc3)cc2)CC1,[M+H]+,494627,494629,449.17836,14,60.0,CN1CCN(c2nc3c(cccc3F)c(=O)n2-c2ccc(Oc3ccc(F)cc3)cc2)CC1,4 +pos,test,2003,POS-C013366,CN1CCN(c2nc3ccccc3c3nc(-c4ccccc4)nn23)CC1,[M+H]+,283571,283573,345.18222,113,20.0,CN1CCN(c2nc3ccccc3c3nc(-c4ccccc4)nn23)CC1,7 +pos,test,2004,POS-C013372,CN1CCN(c2ncc3c(=O)n(CC4CCCO4)ccc3n2)CC1,[M+H]+,191226,191228,330.19245,48,60.0,CN1CCN(c2ncc3c(=O)n(CC4CCCO4)ccc3n2)CC1,14 +pos,test,2005,POS-C013373,CN1CCN(c2nccc(CNC(=O)N3CCCC3)n2)CC1,[M+H]+,114022,114024,305.20844,20,20.0,CN1CCN(c2nccc(CNC(=O)N3CCCC3)n2)CC1,7 +pos,test,2006,POS-C013382,CN1CCN2c3ncccc3Cc3ccccc3C2C1,[M+H]+,175165,175167,266.16517,118,60.0,CN1CCN2c3c(cccn3)Cc3ccccc3C2C1,15 +pos,test,2007,POS-C013394,CN1CCOc2ccc(NC(=O)C3CC(=O)N(c4ccc(F)cc4)C3)cc2C1=O,[M+H]+,308253,308255,398.15106,13,20.0,CN1CCOc2c(cc(NC(=O)C3CC(=O)N(c4ccc(F)cc4)C3)cc2)C1=O,4 +pos,test,2008,POS-C013397,CN1CCOc2ccc(NC(=O)c3coc(C4CCOCC4)n3)cc21,[M+H]+,221589,221591,344.16048,61,45.0,CN1CCOc2c1cc(NC(=O)c1coc(C3CCOCC3)n1)cc2,7 +pos,test,2009,POS-C013400,CN1CC[C@@H](NC(=O)Nc2ccc(C#N)cc2)C[C@@H]1c1nc2ccccc2[nH]1,[M+H]+,314145,314147,375.19279,25,20.0,CN1CC[C@@H](NC(=O)Nc2ccc(C#N)cc2)C[C@@H]1c1nc2ccccc2[nH]1,12 +pos,test,2010,POS-C013402,CN1CC[C@@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@@H]1CO,[M+H]+,307946,307948,402.11028,61,60.0,CN1CC[C@@H](c2c3oc(-c4ccccc4Cl)cc(=O)c3c(O)cc2O)[C@@H]1CO,15 +pos,test,2011,POS-C013420,CN1CCc2cc3c(cc2C(=O)Cc2ccc4c(c2C1)OCO4)OCO3,[M+H]+,538129,538131,354.1336,150,20.0,CN1CCc2cc3c(cc2C(=O)Cc2c(C1)c1c(cc2)OCO1)OCO3,4 +pos,test,2012,POS-C013423,CN1CCc2ccc(C(=O)O)cc21,[M+H]+,1652,1654,178.08625,16,30.0,CN1CCc2c1cc(C(=O)O)cc2,7 +pos,test,2013,POS-C013426,CN1CCc2nc(NC(=O)c3ccc4c(c3)OCCO4)sc2C1,[M+H]+,131100,131102,332.10634,13,60.0,CN1CCc2nc(NC(=O)c3ccc4c(c3)OCCO4)sc2C1,4 +pos,test,2014,POS-C013428,CN1CCc2nc(SCC(=O)c3ccccc3)c(C#N)cc2C1,[M+H]+,207844,207846,324.11651,36,60.0,CN1CCc2nc(SCC(=O)c3ccccc3)c(C#N)cc2C1,7 +pos,test,2015,POS-C013432,CN1CCn2nc(NC(=O)CCC3CCCCCC3)cc2C1=O,[M+H]+,195843,195845,319.21285,15,20.0,CN1CCn2nc(NC(=O)CCC3CCCCCC3)cc2C1=O,4 +pos,test,2016,POS-C013435,CN1C[C@@H](NC(=O)OC(C)(C)C)C[C@H](c2ccccc2)C1,[M+H]+,195564,195566,291.2067,10,15.0,CN1C[C@@H](NC(=O)OC(C)(C)C)C[C@H](c2ccccc2)C1,7 +pos,test,2017,POS-C013437,CN1C[C@@H](NC(=O)c2ccn3nnnc3c2)[C@H](c2cncn2C)C1,[M+H]+,101531,101533,327.16763,99,60.0,CN1C[C@@H](NC(=O)c2cc3nnnn3cc2)[C@H](c2cncn2C)C1,7 +pos,test,2018,POS-C013443,CN1C[C@@H]2CN(c3ncnc4c3cnn4Cc3cccc(Cl)c3)C[C@@H]2C1,[M+H]+,255034,255036,369.1589,36,45.0,CN1C[C@@H]2CN(c3c4cnn(Cc5cc(Cl)ccc5)c4ncn3)C[C@@H]2C1,7 +pos,test,2019,POS-C013458,CN1Cc2c(ccc3c2OCO3)[C@@H]2[C@H]1c1cc3c(cc1C[C@@H]2O)OCO3,[M+H]+,538134,538136,354.1336,150,20.0,CN1Cc2c(ccc3c2OCO3)[C@@H]2[C@H]1c1cc3c(cc1C[C@@H]2O)OCO3,12 +pos,test,2020,POS-C013470,CN1[C@@H]2CCC[C@H]1CC(NC(=O)c1nn(C)c3ccccc13)C2,[M+H]+,476259,476261,313.20229,34,20.0,CN1[C@@H]2CCC[C@H]1CC(NC(=O)c1nn(C)c3ccccc13)C2,15 +pos,test,2021,POS-C013480,CN1c2ccc(F)cc2N(CC(=O)NC2CCCCC2)S1(=O)=O,[M+H]+,459481,459483,342.12822,21,20.0,CN1c2ccc(F)cc2N(CC(=O)NC2CCCCC2)S1(=O)=O,7 +pos,test,2022,POS-C013491,CN1c2ccccc2C(=O)Nc2cnc(Nc3ccc(N4CCC(O)CC4)cc3)nc21,[M+H]+,354076,354078,417.20335,99,20.0,CN1c2ccccc2C(=O)Nc2cnc(Nc3ccc(N4CCC(O)CC4)cc3)nc21,4 +pos,test,2023,POS-C013493,CN1c2ccccc2N(C2CCN(C(=O)C3CCC3)CC2)S1(=O)=O,[M+H]+,190436,190438,350.15329,16,30.0,CN1c2ccccc2N(C2CCN(C(=O)C3CCC3)CC2)S1(=O)=O,7 +pos,test,2024,POS-C013504,CN=C(NS(=O)(=O)c1ccc(C)cc1)c1ccc(Cl)cc1,[M+H]+,89293,89295,323.06155,20,20.0,CN=C(NS(=O)(=O)c1ccc(C)cc1)c1ccc(Cl)cc1,7 +pos,test,2025,POS-C013509,CN=C1SC(CC(=O)Nc2ccc(OC(F)F)cc2)C(=O)N1C,[M+H]+,63333,63335,344.08749,61,60.0,CN=C1SC(CC(=O)Nc2ccc(OC(F)F)cc2)C(=O)N1C,7 +pos,test,2026,POS-C013516,CNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C,[M+H]+,190207,190209,318.18122,45,20.0,CNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C,4 +pos,test,2027,POS-C013517,CNC(=O)C(NC(=O)C1CC1c1ccc(C(F)(F)F)cc1)c1ccccc1,[M+H]+,537956,537958,377.14714,37,60.0,CNC(=O)C(NC(=O)C1CC1c1ccc(C(F)(F)F)cc1)c1ccccc1,7 +pos,test,2028,POS-C013524,CNC(=O)C1(c2nc(-c3cc(C)oc3C)no2)CCC1,[M+H]+,68984,68986,276.13427,13,15.0,CNC(=O)C1(c2nc(-c3c(C)oc(C)c3)no2)CCC1,4 +pos,test,2029,POS-C013534,CNC(=O)C1CCCCN1C(=O)Cc1nc(-c2ccsc2)oc1C,[M+H]+,183670,183672,348.13764,36,20.0,CNC(=O)C1CCCCN1C(=O)Cc1c(C)oc(-c2cscc2)n1,4 +pos,test,2030,POS-C013537,CNC(=O)C1CCCCN1C(=O)c1ccc(-n2cnnc2)cc1,[M+H]+,139957,139959,314.16115,70,20.0,CNC(=O)C1CCCCN1C(=O)c1ccc(-n2cnnc2)cc1,4 +pos,test,2031,POS-C013548,CNC(=O)C1CCCN1C(=O)c1ccc(C(C)C)cn1,[M+H]+,108333,108335,276.17065,31,15.0,CNC(=O)C1CCCN1C(=O)c1ncc(C(C)C)cc1,4 +pos,test,2032,POS-C013571,CNC(=O)CCNC(=O)c1ccccc1-c1ccccc1C#N,[M+H]+,206784,206786,308.13935,43,60.0,CNC(=O)CCNC(=O)c1ccccc1-c1ccccc1C#N,7 +pos,test,2033,POS-C013572,CNC(=O)CCNc1nc2ccc(F)cc2n1C,[M+H]+,27574,27576,251.13026,43,20.0,CNC(=O)CCNc1nc2c(cc(F)cc2)n1C,7 +pos,test,2034,POS-C013578,CNC(=O)CN1CCC(NC(=O)Nc2ccnc(C)c2)CC1,[M+H]+,112892,112894,306.19245,50,60.0,CNC(=O)CN1CCC(NC(=O)Nc2cc(C)ncc2)CC1,4 +pos,test,2035,POS-C013582,CNC(=O)CN1CCCN(c2nccc(C)c2[N+](=O)[O-])CC1,[M+H]+,77255,77257,308.17172,150,20.0,CNC(=O)CN1CCCN(c2nccc(C)c2[N+](=O)[O-])CC1,7 +pos,test,2036,POS-C013587,CNC(=O)CN1CCN(c2ccc3ccc(Cl)c(C)c3n2)CC1,[M+H]+,182205,182207,333.14767,55,20.0,CNC(=O)CN1CCN(c2nc3c(C)c(Cl)ccc3cc2)CC1,7 +pos,test,2037,POS-C013598,CNC(=O)CSP(=S)(OC)OC,[M+H]+,426968,426970,230.0069,21,60.0,CNC(=O)CSP(=S)(OC)OC,4 +pos,test,2038,POS-C013604,CNC(=O)C[C@@H]1CN(C(=O)NCc2cccc(C(F)(F)F)c2)C[C@H]1O,[M+H]+,141677,141679,360.15295,59,60.0,CNC(=O)C[C@@H]1CN(C(=O)NCc2cc(C(F)(F)F)ccc2)C[C@H]1O,7 +pos,test,2039,POS-C013606,CNC(=O)C[C@@H]1CN(c2ncc3ccccc3n2)C[C@H]1O,[M+H]+,100224,100226,287.15025,150,20.0,CNC(=O)C[C@@H]1CN(c2nc3ccccc3cn2)C[C@H]1O,7 +pos,test,2040,POS-C013610,CNC(=O)Cc1ccc(NS(=O)(=O)Cc2ccccc2)cc1,[M+H]+,135044,135046,319.11109,19,15.0,CNC(=O)Cc1ccc(NS(=O)(=O)Cc2ccccc2)cc1,4 +pos,test,2041,POS-C013613,CNC(=O)Cn1cc(Nc2cc(Oc3ccccc3Br)ncn2)cn1,[M+H]+,461682,461684,403.05126,94,45.0,CNC(=O)Cn1cc(Nc2cc(Oc3ccccc3Br)ncn2)cn1,4 +pos,test,2042,POS-C013624,CNC(=O)NC(=O)CSc1c2c(nc3ncnn13)CCCC2,[M+H]+,452035,452037,321.11282,13,20.0,CNC(=O)NC(=O)CSc1c2c(nc3ncnn13)CCCC2,9 +pos,test,2043,POS-C013641,CNC(=O)NCC(=O)N1CCC(c2cnc[nH]2)CC1,[M+H]+,32207,32209,266.16115,83,60.0,CNC(=O)NCC(=O)N1CCC(c2cnc[nH]2)CC1,4 +pos,test,2044,POS-C013650,CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C,[M+H]+,108348,108350,276.17065,48,60.0,CNC(=O)Oc1cc2c(cc1)N(C)[C@H]1N(C)CC[C@@]21C,15 +pos,test,2045,POS-C013651,CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)NO)C(C)(C)C,[M+H]+,115338,115340,332.218,62,60.0,CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)NO)C(C)(C)C,4 +pos,test,2046,POS-C013653,CNC(=O)[C@@H](NC(=O)c1ccc(C(C)C)[nH]c1=O)C(C)C,[M+H]+,112422,112424,294.18122,17,15.0,CNC(=O)[C@@H](NC(=O)c1ccc(C(C)C)[nH]c1=O)C(C)C,4 +pos,test,2047,POS-C013654,CNC(=O)[C@@H](c1ccccc1)N1CCc2cc(OC)c(OC)cc2[C@@H]1CCc1ccc(C(F)(F)F)cc1,[M+H]+,402640,402642,513.23595,77,20.0,CNC(=O)[C@@H](c1ccccc1)N1CCc2cc(OC)c(OC)cc2[C@@H]1CCc1ccc(C(F)(F)F)cc1,9 +pos,test,2048,POS-C013655,CNC(=O)[C@@H]1Cc2ccccc2CN1Cc1cnc(N(C)C)s1,[M+H]+,470057,470059,331.15871,67,20.0,CNC(=O)[C@@H]1Cc2ccccc2CN1Cc1cnc(N(C)C)s1,4 +pos,test,2049,POS-C013664,CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCO)S(C)(=O)=O)c(C3CC3)cc12,[M+H]+,545246,545248,447.13845,56,20.0,CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCO)S(C)(=O)=O)c(C3CC3)cc12,4 +pos,test,2050,POS-C013666,CNC(=O)c1c(F)cccc1Nc1nc(Nc2cc3c(cc2OC)CCN3C(=O)CN(C)C)nc2[nH]ccc12,[M+H]+,392634,392636,533.24194,7,20.0,CNC(=O)c1c(Nc2c3cc[nH]c3nc(Nc3c(OC)cc4CCN(C(=O)CN(C)C)c4c3)n2)cccc1F,3 +pos,test,2051,POS-C013671,CNC(=O)c1cc(C(=O)NC)cc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c(C)c2)c1,[M+H]+,357817,357819,461.19184,12,20.0,CNC(=O)c1cc(-c2cc(C)c(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)cc(C(=O)NC)c1,6 +pos,test,2052,POS-C013672,CNC(=O)c1cc(C(=O)NC2CC2)cn(Cc2ccccc2)c1=O,[M+H]+,213642,213644,326.14992,33,20.0,CNC(=O)c1cc(C(=O)NC2CC2)cn(Cc2ccccc2)c1=O,7 +pos,test,2053,POS-C013676,CNC(=O)c1cc(Cl)ccc1NCc1ccc(C#N)cc1,[M+H]+,515817,515819,300.08982,71,60.0,CNC(=O)c1c(NCc2ccc(C#N)cc2)ccc(Cl)c1,4 +pos,test,2054,POS-C013679,CNC(=O)c1cc(Nc2ccc(Oc3ccnc(C(=O)NC)c3)cc2F)ccn1,[M+H]+,277670,277672,396.14664,118,20.0,CNC(=O)c1nccc(Nc2c(F)cc(Oc3cc(C(=O)NC)ncc3)cc2)c1,7 +pos,test,2055,POS-C013686,CNC(=O)c1cc(Oc2ccc(NC(C)=O)c(F)c2)ccn1,[M+H]+,87709,87711,304.1092,72,45.0,CNC(=O)c1cc(Oc2ccc(NC(C)=O)c(F)c2)ccn1,7 +pos,test,2056,POS-C013707,CNC(=O)c1ccc(C)c(NCc2ccncc2)c1,[M+H]+,458259,458261,256.14444,18,20.0,CNC(=O)c1cc(NCc2ccncc2)c(C)cc1,4 +pos,test,2057,POS-C013708,CNC(=O)c1ccc(CNC(=O)N2CCC(C3CCOCC3)C2)cc1,[M+H]+,536373,536375,346.21252,68,20.0,CNC(=O)c1ccc(CNC(=O)N2CCC(C3CCOCC3)C2)cc1,7 +pos,test,2058,POS-C013711,CNC(=O)c1ccc(N2CCC(CCN)CC2)nn1,[M+H]+,52286,52288,264.18189,79,60.0,CNC(=O)c1nnc(N2CCC(CCN)CC2)cc1,7 +pos,test,2059,POS-C013714,CNC(=O)c1ccc(NC(=O)C(N)Cc2cccs2)c(C)c1,[M+H]+,137894,137896,318.12707,24,20.0,CNC(=O)c1cc(C)c(NC(=O)C(N)Cc2cccs2)cc1,7 +pos,test,2060,POS-C013715,CNC(=O)c1ccc(NC(=O)CNC(=O)CCC2CCCC2)cc1,[M+H]+,233273,233275,332.19687,35,60.0,CNC(=O)c1ccc(NC(=O)CNC(=O)CCC2CCCC2)cc1,4 +pos,test,2061,POS-C013720,CNC(=O)c1ccc(Oc2ccc3c(c2)CCN(C2CCC2)CC3)nc1,[M+H]+,319894,319896,352.20195,150,60.0,CNC(=O)c1cnc(Oc2cc3c(cc2)CCN(C2CCC2)CC3)cc1,7 +pos,test,2062,POS-C013729,CNC(=O)c1cccc(C(=O)O)n1,[M+H]+,438356,438358,181.06077,68,20.0,CNC(=O)c1nc(C(=O)O)ccc1,4 +pos,test,2063,POS-C013737,CNC(=O)c1cccc(NC(=O)N2CCC(Oc3ccccc3Cl)CC2)c1,[M+H]+,286095,286097,388.14225,21,20.0,CNC(=O)c1cc(NC(=O)N2CCC(Oc3ccccc3Cl)CC2)ccc1,4 +pos,test,2064,POS-C013739,CNC(=O)c1cccc(NC(=O)c2cc3ccccc3[nH]c2=O)c1,[M+H]+,202069,202071,322.11862,13,20.0,CNC(=O)c1cc(NC(=O)c2cc3ccccc3[nH]c2=O)ccc1,4 +pos,test,2065,POS-C013741,CNC(=O)c1cccc(Nc2nccc(N3CC(Oc4ccc(F)cc4C)C3)n2)c1,[M+H]+,333817,333819,408.18303,19,20.0,CNC(=O)c1cc(Nc2nccc(N3CC(Oc4c(C)cc(F)cc4)C3)n2)ccc1,7 +pos,test,2066,POS-C013743,CNC(=O)c1cccc2cc(Oc3ccnc4cc(OCC5(N)CC5)c(OC)cc34)ccc12,[M+H]+,384614,384616,444.19178,55,20.0,CNC(=O)c1c2ccc(Oc3c4cc(OC)c(OCC5(N)CC5)cc4ncc3)cc2ccc1,4 +pos,test,2067,POS-C013757,CNC(=O)c1nc(C(C)C)ncc1Br,[M+H]+,440815,440817,258.02365,7,20.0,CNC(=O)c1nc(C(C)C)ncc1Br,4 +pos,test,2068,POS-C013762,CNC(=O)c1sc(-c2cccc(C(=O)O)c2)nc1C,[M+H]+,38626,38628,277.06414,27,60.0,CNC(=O)c1c(C)nc(-c2cc(C(=O)O)ccc2)s1,7 +pos,test,2069,POS-C013763,CNC(=O)c1sccc1-n1cccc1,[M+H]+,680,682,207.05866,45,60.0,CNC(=O)c1c(-n2cccc2)ccs1,12 +pos,test,2070,POS-C013773,CNC(C)(C(=O)O)c1ccc(F)cc1,[M+H]+,2550,2552,198.09248,26,20.0,CNC(C)(C(=O)O)c1ccc(F)cc1,4 +pos,test,2071,POS-C013777,CNC(C)Cc1noc(-c2ccc3c(c2)CCC(=O)N3)n1,[M+H]+,100202,100204,287.15025,43,20.0,CNC(C)Cc1noc(-c2cc3c(cc2)NC(=O)CC3)n1,4 +pos,test,2072,POS-C013781,CNC1(C(=O)O)CCC1,[M+H]+,500787,500789,130.08625,49,20.0,CNC1(C(=O)O)CCC1,4 +pos,test,2073,POS-C013783,CNC1(C(=O)O)CCc2ccccc21,[M+H]+,14661,14663,192.1019,12,20.0,CNC1(C(=O)O)CCc2ccccc21,4 +pos,test,2074,POS-C013790,CNC1CCCN(C(=O)CCNC(=O)N2CCc3ccccc3C2)C1,[M+H]+,536691,536693,345.2285,24,20.0,CNC1CCCN(C(=O)CCNC(=O)N2CCc3ccccc3C2)C1,7 +pos,test,2075,POS-C013808,CNCCCCOc1ccccc1Cc1ccccc1,[M+H]+,229655,229657,270.18524,141,20.0,CNCCCCOc1ccccc1Cc1ccccc1,7 +pos,test,2076,POS-C013824,CNC[C@@H]1CC(F)(F)CN1C(=O)OC(C)(C)C,[M+H]+,18995,18997,251.15656,98,20.0,CNC[C@@H]1CC(F)(F)CN1C(=O)OC(C)(C)C,4 +pos,test,2077,POS-C013828,CNC[C@H](O)c1cccc(O)c1,[M+H]+,441974,441976,168.1019,93,20.0,CNC[C@H](O)c1cc(O)ccc1,9 +pos,test,2078,POS-C013832,CNCc1ccc(-c2[nH]c3cc(F)cc4c3c2CCNC4=O)cc1,[M+H]+,245497,245499,324.15067,7,15.0,CNCc1ccc(-c2c3CCNC(=O)c4c3c(cc(F)c4)[nH]2)cc1,27 +pos,test,2079,POS-C013838,CNCc1ccccc1Sc1cccc2ccccc12,[M+H]+,208586,208588,280.11545,17,20.0,CNCc1ccccc1Sc1cccc2ccccc12,20 +pos,test,2080,POS-C013839,CNCc1cn(Cc2ccn(C3CCCC3)n2)nn1,[M+H]+,452775,452777,261.18222,45,60.0,CNCc1cn(Cc2nn(C3CCCC3)cc2)nn1,7 +pos,test,2081,POS-C013842,CNS(=O)(=O)C1CCN(C(=O)c2ccc3c(c2)CCC=C3)CC1,[M+H]+,186944,186946,335.14239,23,20.0,CNS(=O)(=O)C1CCN(C(=O)c2cc3c(C=CCC3)cc2)CC1,4 +pos,test,2082,POS-C013850,CNS(=O)(=O)N1CCC(C(=O)O)(C(C)C)C1,[M+H]+,443516,443518,251.106,6,60.0,CNS(=O)(=O)N1CCC(C(=O)O)(C(C)C)C1,4 +pos,test,2083,POS-C013858,CNS(=O)(=O)c1cc(C(=O)N2CCC(c3ccccc3C)C2)co1,[M+H]+,180406,180408,349.12165,104,30.0,CNS(=O)(=O)c1cc(C(=O)N2CCC(c3ccccc3C)C2)co1,4 +pos,test,2084,POS-C013866,CNS(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2OC)ncc1Cl,[M+H]+,492996,492998,518.17356,52,60.0,CNS(=O)(=O)c1ccccc1Nc1nc(Nc2c(OC)cc(N3CCN(C)CC3)cc2)ncc1Cl,4 +pos,test,2085,POS-C013871,CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1OCC#CC#CCO[C@@H]1Cc2ccccc2[C@@H]1NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C1CCCCC1)C1CCCCC1,[M+H]+,426523,426525,1015.60154,13,30.0,CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1OCC#CC#CCO[C@@H]1Cc2ccccc2[C@@H]1NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C1CCCCC1)C1CCCCC1,3 +pos,test,2086,POS-C013875,CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3cn(CCCCc4ccc(CCCCn5cc([C@@H](NC(=O)[C@@H]6CC[C@@H]7CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N76)c6ccccc6)nn5)cc4)nn3)N2C1=O,[M+H]+,428215,428217,1121.6771,9,20.0,CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3cn(CCCCc4ccc(CCCCn5cc([C@@H](NC(=O)[C@@H]6CC[C@@H]7CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N76)c6ccccc6)nn5)cc4)nn3)N2C1=O,2 +pos,test,2087,POS-C013880,CN[C@@H]1CN(Cc2ccccc2)CC[C@@H]1C,[M+H]+,77757,77759,219.18558,40,20.0,CN[C@@H]1CN(Cc2ccccc2)CC[C@@H]1C,7 +pos,test,2088,POS-C013893,CN[C@H]1CN(c2ccc3c(=O)c(C(=O)O)cn(-c4nccs4)c3n2)C[C@@H]1OC,[M+H]+,215192,215194,402.12305,31,45.0,CN[C@H]1CN(c2nc3c(cc2)c(=O)c(C(=O)O)cn3-c2nccs2)C[C@@H]1OC,7 +pos,test,2089,POS-C013905,CNc1ccc(-c2nc(N3CCOCC3)cc3ccccc23)cn1,[M+H]+,253551,253553,321.17099,59,20.0,CNc1ncc(-c2nc(N3CCOCC3)cc3ccccc23)cc1,3 +pos,test,2090,POS-C013906,CNc1ccc(/C=C/c2ccc(OCCOCCOCCF)nc2)cc1,[M+H]+,294511,294513,361.1922,8,20.0,CNc1ccc(/C=C/c2cnc(OCCOCCOCCF)cc2)cc1,7 +pos,test,2091,POS-C013912,CNc1ccc(NC(=O)C(=O)NC2CCCC(C)C2C)cn1,[M+H]+,152752,152754,305.1972,19,60.0,CNc1ncc(NC(=O)C(=O)NC2CCCC(C)C2C)cc1,7 +pos,test,2092,POS-C013918,CNc1cccc(NC(=O)NC2N=C(c3ccccn3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)c1,[M+H]+,398857,398859,499.24521,8,15.0,CNc1cc(NC(=O)NC2N=C(c3ccccn3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)ccc1,4 +pos,test,2093,POS-C013925,CNc1ccccc1C(=O)N1CCN(c2cnccn2)CC1,[M+H]+,139820,139822,298.16624,16,20.0,CNc1ccccc1C(=O)N1CCN(c2nccnc2)CC1,7 +pos,test,2094,POS-C013928,CNc1nc(-c2cc(C(=O)N3CCN(Cc4ccc(Cl)cc4)CC3)c(Cl)cn2)cs1,[M+H]+,310023,310025,462.09166,15,60.0,CNc1nc(-c2ncc(Cl)c(C(=O)N3CCN(Cc4ccc(Cl)cc4)CC3)c2)cs1,4 +pos,test,2095,POS-C013930,CNc1nc(-c2cccc(-c3csc(NC)n3)n2)cs1,[M+H]+,507268,507270,304.06851,150,60.0,CNc1nc(-c2nc(-c3csc(NC)n3)ccc2)cs1,12 +pos,test,2096,POS-C013939,CNc1nc(C)cc(C(=O)N2CCC(c3ccccc3)C2)n1,[M+H]+,180714,180716,297.17099,53,45.0,CNc1nc(C)cc(C(=O)N2CCC(c3ccccc3)C2)n1,7 +pos,test,2097,POS-C013951,CNc1nc(Nc2cnn([C@H]3CCN(C4COC4)C[C@@H]3F)c2Cl)ncc1C(F)(F)F,[M+H]+,178346,178348,450.14267,73,60.0,CNc1nc(Nc2c(Cl)n([C@H]3CCN(C4COC4)C[C@@H]3F)nc2)ncc1C(F)(F)F,4 +pos,test,2098,POS-C013959,CNc1ncc(CN2CCCC(c3nc(=O)cc(-c4cccs4)[nH]3)C2)cn1,[M+H]+,260782,260784,383.16486,97,20.0,CNc1ncc(CN2CCCC(c3nc(=O)cc(-c4cccs4)[nH]3)C2)cn1,7 +pos,test,2099,POS-C013964,CNc1ncnc2c1ncn2Cc1ccccc1F,[M+H]+,38323,38325,258.11495,11,60.0,CNc1c2ncn(Cc3ccccc3F)c2ncn1,4 +pos,test,2100,POS-C013981,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1csc(N)n1,[M+H]+,507246,507248,384.04309,150,20.0,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1csc(N)n1,12 +pos,test,2101,POS-C013989,COC(=O)/C=C/C(O)C(O)CC/C(C)=C/C1C=C(C)C(C)C2C(CC(C)C)NC(=O)C12O,[M+H]+,382813,382815,450.28501,111,20.0,COC(=O)/C=C/C(O)C(O)CC/C(C)=C/C1C=C(C)C(C)C2C(CC(C)C)NC(=O)C12O,7 +pos,test,2102,POS-C013992,COC(=O)C(C#N)c1nc2ccccc2nc1N1CCCCC1,[M+H]+,172248,172250,311.15025,143,20.0,COC(=O)C(C#N)c1nc2ccccc2nc1N1CCCCC1,7 +pos,test,2103,POS-C013998,COC(=O)C(C)CNC(=O)C1CCCN1C(=O)c1cc(Cl)cc(Cl)c1,[M+H]+,468950,468952,387.08729,14,20.0,COC(=O)C(C)CNC(=O)C1CCCN1C(=O)c1cc(Cl)cc(Cl)c1,4 +pos,test,2104,POS-C014015,COC(=O)C(CC(C)C)NC(=O)CCNC(=O)c1ccc(OC)c(OC)c1,[M+H]+,271386,271388,381.20201,35,30.0,COC(=O)C(CC(C)C)NC(=O)CCNC(=O)c1cc(OC)c(OC)cc1,4 +pos,test,2105,POS-C014040,COC(=O)C(Cc1ccc(O)c(O)c1)OC(=O)C=Cc1ccc(O)c2c1C(C(=O)OC(Cc1ccc(O)c(O)c1)C(=O)OC)C(c1ccc(O)c(O)c1)O2,[M+H]+,417664,417666,747.19196,10,20.0,COC(=O)C(Cc1ccc(O)c(O)c1)OC(=O)C=Cc1ccc(O)c2c1C(C(=O)OC(Cc1ccc(O)c(O)c1)C(=O)OC)C(c1ccc(O)c(O)c1)O2,4 +pos,test,2106,POS-C014049,COC(=O)C(Cc1ccccc1)NC(=O)CCNC(=O)c1cccc(OC)c1,[M+H]+,317995,317997,385.1758,39,60.0,COC(=O)C(Cc1ccccc1)NC(=O)CCNC(=O)c1cc(OC)ccc1,7 +pos,test,2107,POS-C014051,COC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)c1ccc(F)cc1,[M+H]+,479021,479023,359.14016,36,60.0,COC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)c1ccc(F)cc1,4 +pos,test,2108,POS-C014053,COC(=O)C(Cc1ccccc1)NC(=O)c1cc(-c2ccccc2)nc2ccccc12,[M+H]+,383633,383635,411.17032,150,20.0,COC(=O)C(Cc1ccccc1)NC(=O)c1cc(-c2ccccc2)nc2ccccc12,5 +pos,test,2109,POS-C014054,COC(=O)C(Cc1ccccc1)NC(=O)c1cc2occc2n1Cc1ccccc1,[M+H]+,363747,363749,403.16523,149,20.0,COC(=O)C(Cc1ccccc1)NC(=O)c1cc2c(cco2)n1Cc1ccccc1,4 +pos,test,2110,POS-C014057,COC(=O)C(Cc1ccccc1)NC(=O)c1cnc(OC2CCOCC2)c(Cl)c1,[M+H]+,315086,315088,419.13683,60,20.0,COC(=O)C(Cc1ccccc1)NC(=O)c1cnc(OC2CCOCC2)c(Cl)c1,4 +pos,test,2111,POS-C014059,COC(=O)C(N)Cc1c[nH]c2c(Cl)cccc12,[M+H]+,25020,25022,253.07383,74,20.0,COC(=O)C(N)Cc1c[nH]c2c(Cl)cccc12,4 +pos,test,2112,POS-C014064,COC(=O)C(NC(=O)c1ccnc(OC2CCOCC2)c1)C(C)C,[M+H]+,193066,193068,337.1758,9,15.0,COC(=O)C(NC(=O)c1ccnc(OC2CCOCC2)c1)C(C)C,7 +pos,test,2113,POS-C014078,COC(=O)C1(Cc2ccc(O)c(CC=C(C)C)c2)OC(=O)C(OC)=C1c1cc(O)c(O)c(CC=C(C)C)c1,[M+H]+,406416,406418,523.23264,14,30.0,COC(=O)C1(Cc2cc(CC=C(C)C)c(O)cc2)OC(=O)C(OC)=C1c1cc(CC=C(C)C)c(O)c(O)c1,4 +pos,test,2114,POS-C014081,COC(=O)C1(O)C(OC(C)=O)CCC2C3(CC(c4ccoc4)OC3=O)C(C)=CCC21C(=O)OC,[M+H]+,369087,369089,477.17552,150,20.0,COC(=O)C1(O)C(OC(C)=O)CCC2C3(CC(c4cocc4)OC3=O)C(C)=CCC21C(=O)OC,4 +pos,test,2115,POS-C014102,COC(=O)C1=C(C)Nc2nc3cc(C)c(C)cc3n2C1c1cccc(Br)c1,[M+H]+,307722,307724,426.08116,25,45.0,COC(=O)C1=C(C)Nc2nc3c(cc(C)c(C)c3)n2C1c1cc(Br)ccc1,7 +pos,test,2116,POS-C014104,COC(=O)C1=C(C)Nc2nnnn2C1c1cccc(OC)c1,[M+H]+,509870,509872,302.12476,35,20.0,COC(=O)C1=C(C)Nc2nnnn2C1c1cccc(OC)c1,9 +pos,test,2117,POS-C014106,COC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)C1c1cccs1,[M+H]+,178114,178116,334.11075,38,60.0,COC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)C1c1cccs1,7 +pos,test,2118,POS-C014107,COC(=O)C1=C(N)OC2=C(C(=O)CCC2)C1c1ccc(COc2ccccc2Br)o1,[M+H]+,489271,489273,474.05467,88,20.0,COC(=O)C1=C(N)OC2=C(C(=O)CCC2)C1c1ccc(COc2ccccc2Br)o1,4 +pos,test,2119,POS-C014109,COC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1c(Cl)cccc1Cl,[M+H]+,465583,465585,398.01927,21,20.0,COC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1c(Cl)cccc1Cl,7 +pos,test,2120,POS-C014112,COC(=O)C1=C2C(=O)c3c(O)cc(CO)cc3OC2C(O)C=C1,[M+H]+,122284,122286,319.08123,121,30.0,COC(=O)C1=C2C(=O)c3c(O)cc(CO)cc3OC2C(O)C=C1,4 +pos,test,2121,POS-C014115,COC(=O)C1=CCCNC1,[M+H]+,431408,431410,142.08625,20,20.0,COC(=O)C1=CCCNC1,4 +pos,test,2122,POS-C014123,COC(=O)C1=COC(O[C@@H]2O[C@H](COC(=O)/C=C/c3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]2O)C2C(CO)=CCC12,[M+H]+,387397,387399,535.181,94,20.0,COC(=O)C1=COC(O[C@@H]2O[C@H](COC(=O)/C=C/c3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]2O)C2C(CO)=CCC12,7 +pos,test,2123,POS-C014125,COC(=O)C1=CO[C@@H](C)[C@H]2CN3CC[C@]4(C(=O)Nc5ccccc54)[C@@H]3C[C@H]12,[M+H]+,317737,317739,369.18088,33,20.0,COC(=O)C1=CO[C@@H](C)[C@H]2CN3CC[C@]4(C(=O)Nc5ccccc54)[C@@H]3C[C@H]12,7 +pos,test,2124,POS-C014133,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1C=C[C@]21C=C([C@H](C)OC(=O)/C=C/c2ccc(O)cc2)C(=O)O1,[M+H]+,553798,553800,617.18648,12,20.0,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1C=C[C@]21C=C([C@H](C)OC(=O)/C=C/c2ccc(O)cc2)C(=O)O1,4 +pos,test,2125,POS-C014151,COC(=O)C1CC(OC)CN1C(=O)Cc1cccc(OC)c1,[M+H]+,147599,147601,308.14925,47,20.0,COC(=O)C1CC(OC)CN1C(=O)Cc1cccc(OC)c1,7 +pos,test,2126,POS-C014155,COC(=O)C1CC(OC)CN1S(=O)(=O)c1cc(F)ccc1OC,[M+H]+,71416,71418,348.09116,30,15.0,COC(=O)C1CC(OC)CN1S(=O)(=O)c1c(OC)ccc(F)c1,7 +pos,test,2127,POS-C014161,COC(=O)C1CC12CCN(C(=O)COc1ccc(F)cc1)CC2,[M+H]+,179604,179606,322.14491,18,20.0,COC(=O)C1CC12CCN(C(=O)COc1ccc(F)cc1)CC2,15 +pos,test,2128,POS-C014164,COC(=O)C1CCC1C(=O)NC1CC2CCC1O2,[M+H]+,50746,50748,254.13868,69,20.0,COC(=O)C1CCC1C(=O)NC1CC2CCC1O2,4 +pos,test,2129,POS-C014170,COC(=O)C1CCCN1C(=O)c1cnc(OC2CCOCC2)c(Cl)c1,[M+H]+,182173,182175,369.12117,23,20.0,COC(=O)C1CCCN1C(=O)c1cc(Cl)c(OC2CCOCC2)nc1,4 +pos,test,2130,POS-C014171,COC(=O)C1CCN(C(=O)Cc2cc(-c3ccc(OC)cc3)on2)CC1,[M+H]+,259359,259361,359.16015,113,20.0,COC(=O)C1CCN(C(=O)Cc2noc(-c3ccc(OC)cc3)c2)CC1,4 +pos,test,2131,POS-C014173,COC(=O)C1CCN(C(=O)c2cn(C)c3c(=O)n(Cc4ccccc4)c(=O)[nH]c23)CC1,[M+H]+,338385,338387,425.18195,20,60.0,COC(=O)C1CCN(C(=O)c2cn(C)c3c(=O)n(Cc4ccccc4)c(=O)[nH]c23)CC1,7 +pos,test,2132,POS-C014174,COC(=O)C1CCN(C(=O)c2cn(Cc3cccc(F)c3)nc2OCc2cccc(F)c2)CC1,[M+H]+,376514,376516,470.18859,12,60.0,COC(=O)C1CCN(C(=O)c2cn(Cc3cccc(F)c3)nc2OCc2cccc(F)c2)CC1,7 +pos,test,2133,POS-C014175,COC(=O)C1CCN(C(=O)c2nn(-c3ccc(F)cc3)cc2OC)CC1,[M+H]+,474322,474324,362.15106,6,20.0,COC(=O)C1CCN(C(=O)c2nn(-c3ccc(F)cc3)cc2OC)CC1,4 +pos,test,2134,POS-C014176,COC(=O)C1CCN(CCCNC(=O)c2cc3c(ccn3C)[nH]2)CC1,[M+H]+,235345,235347,347.20777,150,20.0,COC(=O)C1CCN(CCCNC(=O)c2cc3c(ccn3C)[nH]2)CC1,7 +pos,test,2135,POS-C014177,COC(=O)C1CCN(CCCNc2nc3c(cnn3C)c(=O)[nH]2)CC1,[M+H]+,153073,153075,349.19826,20,30.0,COC(=O)C1CCN(CCCNc2nc3c(cnn3C)c(=O)[nH]2)CC1,4 +pos,test,2136,POS-C014178,COC(=O)C1CCN(Cc2cc(=O)oc3cc(C)ccc23)CC1,[M+H]+,222989,222991,316.15433,96,20.0,COC(=O)C1CCN(Cc2cc(=O)oc3cc(C)ccc23)CC1,4 +pos,test,2137,POS-C014179,COC(=O)C1CCN(S(=O)(=O)CCCOc2cccc3c2OC(C)(C)C3)CC1,[M+H]+,300691,300693,412.17883,42,30.0,COC(=O)C1CCN(S(=O)(=O)CCCOc2cccc3c2OC(C)(C)C3)CC1,7 +pos,test,2138,POS-C014180,COC(=O)C1CCN(c2nnnn2CCc2ccc(Cl)cc2)CC1,[M+H]+,463134,463136,350.13783,43,60.0,COC(=O)C1CCN(c2nnnn2CCc2ccc(Cl)cc2)CC1,7 +pos,test,2139,POS-C014183,COC(=O)C1CCc2nnc(CC(C)(C)C)n2C1,[M+H]+,51971,51973,252.17065,30,60.0,COC(=O)C1CCc2nnc(CC(C)(C)C)n2C1,4 +pos,test,2140,POS-C014196,COC(=O)C1CNCC12CN(C(=O)OC(C)(C)C)C2,[M+H]+,52821,52823,271.16523,40,30.0,COC(=O)C1CNCC12CN(C(=O)OC(C)(C)C)C2,7 +pos,test,2141,POS-C014197,COC(=O)C1CNCCN1C(=O)OCc1ccccc1,[M+H]+,71745,71747,279.13393,13,60.0,COC(=O)C1CNCCN1C(=O)OCc1ccccc1,7 +pos,test,2142,POS-C014205,COC(=O)CC1CC2(C(=O)c3c(O)cccc3C2(O)C(=O)OC)C(C)O1,[M+H]+,219938,219940,365.12309,38,20.0,COC(=O)CC1CC2(C(=O)c3c(cccc3O)C2(O)C(=O)OC)C(C)O1,4 +pos,test,2143,POS-C014206,COC(=O)CC1CCC(c2ccc(-c3nc(C(N)=O)c(C)nc3C)cc2)CC1,[M+H]+,342059,342061,382.21252,11,60.0,COC(=O)CC1CCC(c2ccc(-c3c(C)nc(C)c(C(N)=O)n3)cc2)CC1,14 +pos,test,2144,POS-C014220,COC(=O)CCCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C)cc1,[M+H]+,545799,545801,383.19653,18,60.0,COC(=O)CCCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C)cc1,4 +pos,test,2145,POS-C014225,COC(=O)CCN1CCCC(N)C1,[M+H]+,443461,443463,187.1441,61,60.0,COC(=O)CCN1CCCC(N)C1,7 +pos,test,2146,POS-C014226,COC(=O)CCNC(=O)C(C)Sc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Cl,[M+H]+,244745,244747,512.06646,29,60.0,COC(=O)CCNC(=O)C(C)Sc1c(Cl)cc(F)c(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c1,4 +pos,test,2147,POS-C014240,COC(=O)CC[C@H](NC(=O)NCCc1c[nH]c2ccc(Cl)cc12)C(=O)OC,[M+H]+,223450,223452,396.13207,25,20.0,COC(=O)CC[C@H](NC(=O)NCCc1c[nH]c2c1cc(Cl)cc2)C(=O)OC,7 +pos,test,2148,POS-C014243,COC(=O)CC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)OC)C(=O)CF,[M+H]+,417224,417226,764.305,94,20.0,COC(=O)CC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)OC)C(=O)CF,4 +pos,test,2149,POS-C014249,COC(=O)CN1C(=O)N(c2ccc(C)c(F)c2)c2ncccc2S1(=O)=O,[M+H]+,461496,461498,380.0711,99,20.0,COC(=O)CN1C(=O)N(c2cc(F)c(C)cc2)c2c(cccn2)S1(=O)=O,4 +pos,test,2150,POS-C014278,COC(=O)C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1,[M+H]+,33416,33418,259.16523,27,15.0,COC(=O)C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1,4 +pos,test,2151,POS-C014280,COC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C)c2C)-n2c(C)nnc21,[M+H]+,537925,537927,415.099,150,20.0,COC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C)c2C)-n2c(C)nnc12,7 +pos,test,2152,POS-C014290,COC(=O)C[C@H]1[C@]2(C)C3=C(C)[C@H](c4ccoc4)C[C@H]3O[C@@H]2[C@H](OC(C)=O)C2[C@](C)(C(=O)OC)C=CC(=O)[C@@]21C,[M+H]+,406581,406583,541.24321,150,20.0,COC(=O)C[C@H]1[C@]2(C)C3=C(C)[C@H](c4cocc4)C[C@H]3O[C@@H]2[C@H](OC(C)=O)C2[C@](C)(C(=O)OC)C=CC(=O)[C@@]21C,4 +pos,test,2153,POS-C014296,COC(=O)Cn1c(C(C)(C)C)cn2c3c(=O)n(C)c(=O)n(C)c3nc12,[M+H]+,146868,146870,348.16663,51,20.0,COC(=O)Cn1c(C(C)(C)C)cn2c3c(=O)n(C)c(=O)n(C)c3nc12,7 +pos,test,2154,POS-C014300,COC(=O)Cn1c(Sc2cccc(Cl)c2)nc2c(=O)n(C)c(=O)n(C)c21,[M+H]+,516245,516247,395.05753,68,20.0,COC(=O)Cn1c(Sc2cccc(Cl)c2)nc2c(=O)n(C)c(=O)n(C)c21,7 +pos,test,2155,POS-C014304,COC(=O)N(C)c1c(N)nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc1N,[M+H]+,279907,279909,423.16878,19,60.0,COC(=O)N(C)c1c(N)nc(-c2nn(Cc3ccccc3F)c3c2cccn3)nc1N,15 +pos,test,2156,POS-C014308,COC(=O)N1CCC(CNC(=O)COc2cccc(OC)c2)CC1,[M+H]+,193050,193052,337.1758,73,20.0,COC(=O)N1CCC(CNC(=O)COc2cccc(OC)c2)CC1,4 +pos,test,2157,POS-C014316,COC(=O)N1CCC(CNC(=O)c2ccc(Cl)s2)CC1,[M+H]+,46581,46583,317.07212,11,60.0,COC(=O)N1CCC(CNC(=O)c2ccc(Cl)s2)CC1,4 +pos,test,2158,POS-C014322,COC(=O)N1CCN(CCNC(=O)c2snnc2C)CC1,[M+H]+,32264,32266,314.12814,150,20.0,COC(=O)N1CCN(CCNC(=O)c2snnc2C)CC1,4 +pos,test,2159,POS-C014325,COC(=O)N1CCc2ccc(Br)cc2C1C(=O)Nc1c(C)cc(C)cc1C,[M+H]+,314954,314956,431.09648,55,20.0,COC(=O)N1CCc2ccc(Br)cc2C1C(=O)Nc1c(C)cc(C)cc1C,7 +pos,test,2160,POS-C014330,COC(=O)N1CCc2ccc(F)cc2C1C(=O)Nc1cccc2cccnc12,[M+H]+,305260,305262,380.1405,31,20.0,COC(=O)N1CCc2ccc(F)cc2C1C(=O)Nc1cccc2cccnc12,6 +pos,test,2161,POS-C014339,COC(=O)N[C@@H](C)CNc1nccc(-c2cn(C(C)C)nc2I)n1,[M+H]+,108117,108119,445.08435,22,60.0,COC(=O)N[C@@H](C)CNc1nccc(-c2cn(C(C)C)nc2I)n1,15 +pos,test,2162,POS-C014343,COC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc([C@@H]2CC[C@@H](c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)cc3)N2c2ccc(C(C)(C)C)cc2)cc1)C(C)C,[M+H]+,424965,424967,894.51239,11,20.0,COC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc([C@@H]2CC[C@@H](c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)cc3)N2c2ccc(C(C)(C)C)cc2)cc1)C(C)C,14 +pos,test,2163,POS-C014350,COC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(C(=O)OC)CC4)c3n2)cc1,[M+H]+,369808,369810,496.23029,25,60.0,COC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(C(=O)OC)CC4)c3n2)cc1,7 +pos,test,2164,POS-C014363,COC(=O)Nc1nc2ccccc2[nH]1,[M+H]+,446403,446405,192.07675,16,20.0,COC(=O)Nc1nc2ccccc2[nH]1,4 +pos,test,2165,POS-C014364,COC(=O)Nc1sc(-c2nc(-c3ccccc3)c(NC(=O)OC)s2)nc1-c1ccccc1,[M+H]+,329525,329527,467.08422,29,45.0,COC(=O)Nc1c(-c2ccccc2)nc(-c2nc(-c3ccccc3)c(NC(=O)OC)s2)s1,4 +pos,test,2166,POS-C014367,COC(=O)[C@@H](Cc1ccc(-c2cn(C)c(C(C)=O)n2)cc1)NC(=O)OC(C)(C)C,[M+H]+,543523,543525,402.20235,53,60.0,COC(=O)[C@@H](Cc1ccc(-c2cn(C)c(C(C)=O)n2)cc1)NC(=O)OC(C)(C)C,4 +pos,test,2167,POS-C014373,COC(=O)[C@@H](N)Cc1ccc(Br)cc1,[M+H]+,2311,2313,258.01242,20,20.0,COC(=O)[C@@H](N)Cc1ccc(Br)cc1,4 +pos,test,2168,POS-C014392,COC(=O)[C@H](C)NC(=O)N1CCN(C(=O)CCc2c[nH]c3ccccc23)CC1,[M+H]+,297062,297064,387.20268,31,20.0,COC(=O)[C@H](C)NC(=O)N1CCN(C(=O)CCc2c[nH]c3ccccc23)CC1,4 +pos,test,2169,POS-C014394,COC(=O)[C@H](C)NC(=O)c1ccc2[nH]c(=O)[nH]c2n1,[M+H]+,13762,13764,265.09313,37,60.0,COC(=O)[C@H](C)NC(=O)c1nc2c(cc1)[nH]c(=O)[nH]2,4 +pos,test,2170,POS-C014395,COC(=O)[C@H](C)[C@@H](O)[C@@H]1CCCN1C(=O)OC(C)(C)C,[M+H]+,455666,455668,288.18055,78,20.0,COC(=O)[C@H](C)[C@@H](O)[C@@H]1CCCN1C(=O)OC(C)(C)C,4 +pos,test,2171,POS-C014413,COC(=O)[C@H](C[C@@H]1CCCNC1=O)NC(=O)OC(C)(C)C,[M+H]+,79183,79185,301.1758,61,60.0,COC(=O)[C@H](C[C@@H]1CCCNC1=O)NC(=O)OC(C)(C)C,4 +pos,test,2172,POS-C014418,COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)N1Cc2ccccc2C1=O,[M+H]+,386826,386828,448.22308,16,15.0,COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)N1Cc2ccccc2C1=O,7 +pos,test,2173,POS-C014419,COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1cc(=O)[nH]c2ccccc12,[M+H]+,330593,330595,390.14483,142,20.0,COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1cc(=O)[nH]c2ccccc12,4 +pos,test,2174,POS-C014421,COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1cccc(-n2cnnn2)c1,[M+H]+,278641,278643,391.15131,22,20.0,COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1cc(-n2cnnn2)ccc1,4 +pos,test,2175,POS-C014434,COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NCCC(C)(C)C,[M+H]+,301004,301006,379.22275,64,20.0,COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NCCC(C)(C)C,15 +pos,test,2176,POS-C014435,COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](c1ccccc1)N1Cc2ccccc2C1=O,[M+H]+,384149,384151,429.18088,35,60.0,COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](c1ccccc1)N1Cc2ccccc2C1=O,4 +pos,test,2177,POS-C014437,COC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(C(C)C)nc2onc(C)c12,[M+H]+,315907,315909,382.17613,150,20.0,COC(=O)[C@H](Cc1ccccc1)NC(=O)c1c2c(C)noc2nc(C(C)C)c1,4 +pos,test,2178,POS-C014451,COC(=O)[C@H]1CNCC[C@@H]1NC(=O)OC(C)(C)C,[M+H]+,33368,33370,259.16523,17,15.0,COC(=O)[C@H]1CNCC[C@@H]1NC(=O)OC(C)(C)C,7 +pos,test,2179,POS-C014459,COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC,[M+H]+,412795,412797,609.28066,13,20.0,COC(=O)[C@H]1[C@H]2C[C@@H]3c4c(CCN3C[C@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC)c1ccc(OC)cc1[nH]4,39 +pos,test,2180,POS-C014463,COC(=O)[C@]1(CNC(=O)CC(C)(C)C)C[C@H]1S(C)(=O)=O,[M+H]+,53479,53481,306.13697,93,20.0,COC(=O)[C@]1(CNC(=O)CC(C)(C)C)C[C@H]1S(C)(=O)=O,7 +pos,test,2181,POS-C014465,COC(=O)[C@]12C(=O)C(C)=C(O)[C@@]1(C)C(C)=CC1[C@@]34CC[C@@H](OC(C)=O)C(C)(C)C3[C@H](C[C@]12C)OC4=O,[M+H]+,400376,400378,501.24829,7,15.0,COC(=O)[C@]12C(=O)C(C)=C(O)[C@@]1(C)C(C)=CC1[C@@]34CC[C@@H](OC(C)=O)C(C)(C)C3[C@H](C[C@]12C)OC4=O,4 +pos,test,2182,POS-C014475,COC(=O)c1c(-c2ccccc2)nc2n(C)c3ccccc3n12,[M+H]+,527585,527587,306.1237,19,20.0,COC(=O)c1c(-c2ccccc2)nc2n(C)c3ccccc3n12,7 +pos,test,2183,POS-C014476,COC(=O)c1c(C)[nH]c(C(=O)N2CCC(CC(=O)NCCN3CCOCC3)CC2)c1C,[M+H]+,346762,346764,435.2602,62,20.0,COC(=O)c1c(C)[nH]c(C(=O)N2CCC(CC(=O)NCCN3CCOCC3)CC2)c1C,7 +pos,test,2184,POS-C014478,COC(=O)c1c(C)[nH]c(C(=O)N2CCC(CC(=O)NCc3ccc(C)o3)CC2)c1C,[M+H]+,344453,344455,416.218,6,60.0,COC(=O)c1c(C)[nH]c(C(=O)N2CCC(CC(=O)NCc3ccc(C)o3)CC2)c1C,7 +pos,test,2185,POS-C014489,COC(=O)c1c(NC(=O)CN2CCCN(C(C)=O)CC2)sc2c1CCC2,[M+H]+,233391,233393,380.16385,30,60.0,COC(=O)c1c(NC(=O)CN2CCCN(C(C)=O)CC2)sc2c1CCC2,7 +pos,test,2186,POS-C014514,COC(=O)c1c(O)c(O)cc2oc3c(c(=O)c12)COC(C)(O)C3,[M+H]+,88974,88976,323.07614,13,15.0,COC(=O)c1c2c(=O)c3c(CC(C)(O)OC3)oc2cc(O)c1O,4 +pos,test,2187,POS-C014519,COC(=O)c1c2c(c(OC)c3c1CCC(C)(C)O3)OC(C)(C)CC2,[M+H]+,536284,536286,335.1853,84,20.0,COC(=O)c1c2c(c(OC)c3c1CCC(C)(C)O3)OC(C)(C)CC2,12 +pos,test,2188,POS-C014526,COC(=O)c1cc(C(=O)N2CCN(C)c3ccccc32)n(-c2ccccc2)n1,[M+H]+,309051,309053,377.16082,93,20.0,COC(=O)c1nn(-c2ccccc2)c(C(=O)N2CCN(C)c3ccccc32)c1,4 +pos,test,2189,POS-C014532,COC(=O)c1cc(C)sc1NC(=O)C1CC=CCC1C(=O)O,[M+H]+,458557,458559,324.09002,19,20.0,COC(=O)c1cc(C)sc1NC(=O)C1CC=CCC1C(=O)O,4 +pos,test,2190,POS-C014535,COC(=O)c1cc(CN[C@@H](C)c2ncc(-c3ccccc3)[nH]2)ccc1OC,[M+H]+,315730,315732,366.18122,36,60.0,COC(=O)c1c(OC)ccc(CN[C@@H](C)c2ncc(-c3ccccc3)[nH]2)c1,7 +pos,test,2191,POS-C014536,COC(=O)c1cc(N)nc(Cl)c1I,[M+H]+,432769,432771,312.92353,30,20.0,COC(=O)c1cc(N)nc(Cl)c1I,9 +pos,test,2192,POS-C014544,COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1cccc(OC)c1,[M+H]+,474106,474108,346.12851,24,20.0,COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1cc(OC)ccc1,4 +pos,test,2193,POS-C014545,COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1ccoc1COc1ccccc1,[M+H]+,545066,545068,412.13908,122,60.0,COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1c(COc2ccccc2)occ1,4 +pos,test,2194,POS-C014551,COC(=O)c1cc(OCC(=O)Nc2ccc(Br)cc2)c2cc(C)ccc2n1,[M+H]+,481426,481428,429.04444,71,20.0,COC(=O)c1cc(OCC(=O)Nc2ccc(Br)cc2)c2cc(C)ccc2n1,4 +pos,test,2195,POS-C014557,COC(=O)c1cc([C@@H]2CCN(C(=O)OC(C)(C)C)C[C@H]2CO)ccc1F,[M+H]+,268226,268228,368.18678,32,20.0,COC(=O)c1cc([C@@H]2CCN(C(=O)OC(C)(C)C)C[C@H]2CO)ccc1F,4 +pos,test,2196,POS-C014567,COC(=O)c1ccc(C(=O)CC(Nc2ccc(C)cc2)C(C)C)cc1,[M+H]+,320963,320965,340.19072,61,20.0,COC(=O)c1ccc(C(=O)CC(Nc2ccc(C)cc2)C(C)C)cc1,4 +pos,test,2197,POS-C014574,COC(=O)c1ccc(C(=O)N2CCC(N)CC2)cc1,[M+H]+,71669,71671,263.13902,40,20.0,COC(=O)c1ccc(C(=O)N2CCC(N)CC2)cc1,7 +pos,test,2198,POS-C014581,COC(=O)c1ccc(C(=O)NCC(OC)c2cccc(F)c2)cc1,[M+H]+,209849,209851,332.12926,52,20.0,COC(=O)c1ccc(C(=O)NCC(OC)c2cccc(F)c2)cc1,4 +pos,test,2199,POS-C014589,COC(=O)c1ccc(C(=O)NCc2nn(CCN3CCCC3)c(=O)c3ccccc23)cc1,[M+H]+,367455,367457,435.20268,25,60.0,COC(=O)c1ccc(C(=O)NCc2nn(CCN3CCCC3)c(=O)c3ccccc23)cc1,7 +pos,test,2200,POS-C014591,COC(=O)c1ccc(C(=O)Nc2ccccc2C(=O)N2CCCC2)cc1,[M+H]+,282657,282659,353.14958,54,20.0,COC(=O)c1ccc(C(=O)Nc2ccccc2C(=O)N2CCCC2)cc1,4 +pos,test,2201,POS-C014594,COC(=O)c1ccc(C(=O)OC)c(NC(=O)Cc2ccc(OC)cc2)c1,[M+H]+,251119,251121,358.12851,8,30.0,COC(=O)c1cc(NC(=O)Cc2ccc(OC)cc2)c(C(=O)OC)cc1,4 +pos,test,2202,POS-C014614,COC(=O)c1ccc(CSc2nnnn2Cc2ccccc2)cc1,[M+H]+,522822,522824,341.10667,14,15.0,COC(=O)c1ccc(CSc2nnnn2Cc2ccccc2)cc1,4 +pos,test,2203,POS-C014623,COC(=O)c1ccc(N2CCC(NC(=O)OC(C)(C)C)C2)nc1,[M+H]+,151062,151064,322.17613,7,60.0,COC(=O)c1ccc(N2CCC(NC(=O)OC(C)(C)C)C2)nc1,6 +pos,test,2204,POS-C014630,COC(=O)c1ccc(NC(=O)CCCCCN2C(=O)c3ccccc3C2=O)cc1,[M+H]+,334315,334317,395.16015,19,20.0,COC(=O)c1ccc(NC(=O)CCCCCN2C(=O)c3ccccc3C2=O)cc1,7 +pos,test,2205,POS-C014634,COC(=O)c1ccc(NC(=O)Cn2c(=O)n(CCc3ccccc3)c(=O)c3ncccc32)cc1,[M+H]+,374612,374614,459.1663,9,45.0,COC(=O)c1ccc(NC(=O)Cn2c(=O)n(CCc3ccccc3)c(=O)c3ncccc32)cc1,7 +pos,test,2206,POS-C014647,COC(=O)c1ccc(OC)c(S(=O)(=O)NC2CCn3nccc3C2)c1,[M+H]+,139612,139614,366.11182,150,20.0,COC(=O)c1cc(S(=O)(=O)NC2CCn3nccc3C2)c(OC)cc1,4 +pos,test,2207,POS-C014654,COC(=O)c1ccc(Oc2nc3ccccc3n3c(C)nnc23)cc1,[M+H]+,200748,200750,335.11387,6,20.0,COC(=O)c1ccc(Oc2nc3ccccc3n3c(C)nnc23)cc1,4 +pos,test,2208,POS-C014668,COC(=O)c1ccc2c(=O)n(-c3ccc(C)c(F)c3)c(N3CCSC3)nc2c1,[M+H]+,481787,481789,400.11257,87,60.0,COC(=O)c1cc2c(cc1)c(=O)n(-c1cc(F)c(C)cc1)c(N1CCSC1)n2,7 +pos,test,2209,POS-C014681,COC(=O)c1ccc2nc(NC(=O)CCn3cnnn3)sc2c1,[M+H]+,38982,38984,333.07644,148,20.0,COC(=O)c1ccc2nc(NC(=O)CCn3cnnn3)sc2c1,7 +pos,test,2210,POS-C014686,COC(=O)c1cccc(C#Cc2cccc(NC(=O)N3CCn4nnc(CO)c4C3)c2)c1,[M+H]+,350247,350249,432.16663,65,60.0,COC(=O)c1cccc(C#Cc2cc(NC(=O)N3CCn4nnc(CO)c4C3)ccc2)c1,7 +pos,test,2211,POS-C014691,COC(=O)c1cccc(C2CCNCC2)c1,[M+H]+,452264,452266,220.13321,22,45.0,COC(=O)c1cccc(C2CCNCC2)c1,7 +pos,test,2212,POS-C014698,COC(=O)c1cccc(NC(=O)CSc2cc(C)nc(C)n2)c1,[M+H]+,131157,131159,332.10634,46,30.0,COC(=O)c1cccc(NC(=O)CSc2cc(C)nc(C)n2)c1,7 +pos,test,2213,POS-C014699,COC(=O)c1cccc(NC(=O)Cc2noc3ccc(C)cc23)c1,[M+H]+,204517,204519,325.11828,57,20.0,COC(=O)c1cccc(NC(=O)Cc2noc3ccc(C)cc23)c1,4 +pos,test,2214,POS-C014720,COC(=O)c1ccccc1NC(=O)CCc1ccc(-c2ccccc2)o1,[M+H]+,541637,541639,350.13868,15,15.0,COC(=O)c1ccccc1NC(=O)CCc1ccc(-c2ccccc2)o1,7 +pos,test,2215,POS-C014732,COC(=O)c1ccccc1NC(=O)c1ccc(-n2cccn2)cc1,[M+H]+,202109,202111,322.11862,11,20.0,COC(=O)c1ccccc1NC(=O)c1ccc(-n2cccn2)cc1,7 +pos,test,2216,POS-C014743,COC(=O)c1ccccc1SCC(=O)Nc1nccs1,[M+H]+,38661,38663,309.03621,108,20.0,COC(=O)c1ccccc1SCC(=O)Nc1nccs1,7 +pos,test,2217,POS-C014745,COC(=O)c1cccn2cc(CSc3nnnn3C(C)(C)C)nc12,[M+H]+,101357,101359,347.12847,32,30.0,COC(=O)c1cccn2cc(CSc3nnnn3C(C)(C)C)nc12,7 +pos,test,2218,POS-C014746,COC(=O)c1cccnc1,[M+H]+,433262,433264,138.05495,55,60.0,COC(=O)c1cnccc1,14 +pos,test,2219,POS-C014750,COC(=O)c1cn(CC(=O)N2C(C)CCCC2C)c2ccccc12,[M+H]+,264199,264201,329.18597,13,15.0,COC(=O)c1cn(CC(=O)N2C(C)CCCC2C)c2ccccc12,7 +pos,test,2220,POS-C014752,COC(=O)c1cn(CC(=O)NC2CCCCCC2)c2ccccc12,[M+H]+,264277,264279,329.18597,33,60.0,COC(=O)c1cn(CC(=O)NC2CCCCCC2)c2ccccc12,7 +pos,test,2221,POS-C014754,COC(=O)c1cn(Cc2ccc(Cl)cc2)nc1S(=O)(=O)N1CCSCC1,[M+H]+,133422,133424,416.05,14,20.0,COC(=O)c1cn(Cc2ccc(Cl)cc2)nc1S(=O)(=O)N1CCSCC1,4 +pos,test,2222,POS-C014756,COC(=O)c1cnc(C2CCNCC2)[nH]1,[M+H]+,4909,4911,210.1237,24,20.0,COC(=O)c1cnc(C2CCNCC2)[nH]1,4 +pos,test,2223,POS-C014759,COC(=O)c1cnc(NCCCNC(C)=O)c2ccsc12,[M+H]+,69102,69104,308.10634,73,20.0,COC(=O)c1c2sccc2c(NCCCNC(C)=O)nc1,7 +pos,test,2224,POS-C014760,COC(=O)c1cnc2c(c1)CCCN2C(=O)N1CCCC(O)C1,[M+H]+,463689,463691,320.16048,68,20.0,COC(=O)c1cc2c(nc1)N(C(=O)N1CCCC(O)C1)CCC2,7 +pos,test,2225,POS-C014763,COC(=O)c1cnc2nc(C)ccc2c1Nc1cc(F)ccc1C,[M+H]+,472222,472224,326.12993,37,60.0,COC(=O)c1cnc2nc(C)ccc2c1Nc1cc(F)ccc1C,7 +pos,test,2226,POS-C014767,COC(=O)c1cnn(-c2cc(Oc3cc(C)ccc3C)nc(C)n2)c1N,[M+H]+,529767,529769,354.15607,150,20.0,COC(=O)c1c(N)n(-c2cc(Oc3c(C)ccc(C)c3)nc(C)n2)nc1,4 +pos,test,2227,POS-C014770,COC(=O)c1coc(Cn2cnc3sc4c(c3c2=O)CCC(C)C4)c1,[M+H]+,529135,529137,359.106,68,20.0,COC(=O)c1coc(Cn2cnc3c(c4c(CC(C)CC4)s3)c2=O)c1,7 +pos,test,2228,POS-C014780,COC(=O)c1nc(NC(=O)CCCn2cccc2)sc1CC(C)C,[M+H]+,190444,190446,350.15329,71,60.0,COC(=O)c1nc(NC(=O)CCCn2cccc2)sc1CC(C)C,7 +pos,test,2229,POS-C014783,COC(=O)c1ncc(NC(=O)NCC2CCCC(C)O2)cc1Cl,[M+H]+,105259,105261,342.12151,19,20.0,COC(=O)c1c(Cl)cc(NC(=O)NCC2CCCC(C)O2)cn1,4 +pos,test,2230,POS-C014789,COC(=O)c1nn(Cc2ccc(Cl)cc2)c2c1Cc1ccccc1-2,[M+H]+,532575,532577,339.08948,8,20.0,COC(=O)c1nn(Cc2ccc(Cl)cc2)c2c1Cc1ccccc1-2,4 +pos,test,2231,POS-C014798,COC(=O)c1sc2ccccc2c1NC(=O)CCc1ccccc1,[M+H]+,244327,244329,340.10019,80,20.0,COC(=O)c1sc2ccccc2c1NC(=O)CCc1ccccc1,4 +pos,test,2232,POS-C014799,COC(=O)c1sc2ccccc2c1NC(=O)c1c(C)cnn1C,[M+H]+,516448,516450,330.09069,20,60.0,COC(=O)c1sc2ccccc2c1NC(=O)c1c(C)cnn1C,7 +pos,test,2233,POS-C014801,COC(=O)c1sc2nc3c(c(-c4ccc(C)o4)c2c1N)CCCC3,[M+H]+,210655,210657,343.11109,10,45.0,COC(=O)c1sc2nc3c(c(-c4ccc(C)o4)c2c1N)CCCC3,7 +pos,test,2234,POS-C014805,COC(=O)c1sccc1-n1c(C)ccc1C,[M+H]+,25735,25737,236.07398,7,20.0,COC(=O)c1c(-n2c(C)ccc2C)ccs1,4 +pos,test,2235,POS-C014806,COC(=O)c1sccc1NC(=O)CN1CCCN(Cc2ccccc2F)S1(=O)=O,[M+H]+,216801,216803,442.09012,38,30.0,COC(=O)c1c(NC(=O)CN2CCCN(Cc3ccccc3F)S2(=O)=O)ccs1,4 +pos,test,2236,POS-C014808,COC(=O)c1sccc1NC(=O)COc1cncc(Cl)c1,[M+H]+,36578,36580,327.02008,90,20.0,COC(=O)c1sccc1NC(=O)COc1cncc(Cl)c1,4 +pos,test,2237,POS-C014810,COC(=O)c1sccc1NC(=O)CSc1ncccn1,[M+H]+,505313,505315,310.03146,15,20.0,COC(=O)c1sccc1NC(=O)CSc1ncccn1,4 +pos,test,2238,POS-C014814,COC(=O)c1sccc1NC(=O)c1ncn(-c2ccc(C)cc2)n1,[M+H]+,121608,121610,343.08594,6,15.0,COC(=O)c1sccc1NC(=O)c1ncn(-c2ccc(C)cc2)n1,4 +pos,test,2239,POS-C014827,COC(C)(C(=O)O)C(=O)N1CCN(c2ccc(C(N)=O)cc2)CC1,[M+H]+,146030,146032,336.1554,100,20.0,COC(C)(C(=O)O)C(=O)N1CCN(c2ccc(C(N)=O)cc2)CC1,4 +pos,test,2240,POS-C014835,COC(C)(CNC(=O)C(C)Oc1ccccc1)c1cccc(Cl)c1,[M+H]+,258175,258177,348.1361,52,60.0,COC(C)(CNC(=O)C(C)Oc1ccccc1)c1cccc(Cl)c1,4 +pos,test,2241,POS-C014845,COC(C)(c1ccccc1)c1nc(-c2ccc(C)n(C)c2=O)no1,[M+H]+,213574,213576,326.14992,8,30.0,COC(C)(c1ccccc1)c1nc(-c2ccc(C)n(C)c2=O)no1,7 +pos,test,2242,POS-C014850,COC(C)C(=O)Nc1cccc(NC(=O)CCC2CCNC2)c1,[M+H]+,194524,194526,320.19687,3,30.0,COC(C)C(=O)Nc1cccc(NC(=O)CCC2CCNC2)c1,6 +pos,test,2243,POS-C014852,COC(C)CS(=O)(=O)Nc1cc(Cl)cc2cn[nH]c12,[M+H]+,15464,15466,304.05172,77,20.0,COC(C)CS(=O)(=O)Nc1c2[nH]ncc2cc(Cl)c1,4 +pos,test,2244,POS-C014858,COC(C)c1noc(COc2ccc(F)cc2-c2ccnn2C)n1,[M+H]+,517324,517326,333.13574,29,20.0,COC(C)c1noc(COc2c(-c3ccnn3C)cc(F)cc2)n1,7 +pos,test,2245,POS-C014870,COC(CNC(=O)NCc1ccc(F)cc1)c1cccc(F)c1,[M+H]+,170512,170514,321.14091,8,15.0,COC(CNC(=O)NCc1ccc(F)cc1)c1cccc(F)c1,7 +pos,test,2246,POS-C014871,COC(CNC(=O)NCc1cccs1)c1ccccc1C,[M+H]+,142287,142289,305.13182,63,20.0,COC(CNC(=O)NCc1cccs1)c1ccccc1C,4 +pos,test,2247,POS-C014880,COC(CNC(=O)c1nc2ccccc2s1)c1ccsc1,[M+H]+,87906,87908,319.05695,14,60.0,COC(CNC(=O)c1nc2ccccc2s1)c1ccsc1,4 +pos,test,2248,POS-C014888,COC(O)(CC(C)C)C1Oc2cc(C)[nH]c(=O)c2O1,[M+H]+,50815,50817,270.1336,31,30.0,COC(O)(CC(C)C)C1Oc2c(O1)c(=O)[nH]c(C)c2,7 +pos,test,2249,POS-C014894,COC1(C(=O)Nc2cc(C)n(-c3ccccc3)n2)CCOCC1,[M+H]+,183245,183247,316.16557,12,20.0,COC1(C(=O)Nc2nn(-c3ccccc3)c(C)c2)CCOCC1,7 +pos,test,2250,POS-C014907,COC1(CC(=O)Nc2cccc(CN)c2)CCC1,[M+H]+,455155,455157,249.15975,125,60.0,COC1(CC(=O)Nc2cccc(CN)c2)CCC1,4 +pos,test,2251,POS-C014920,COC1(CNC(=O)Nc2cccs2)Cc2ccccc2C1,[M+H]+,134755,134757,303.11617,57,20.0,COC1(CNC(=O)Nc2cccs2)Cc2ccccc2C1,4 +pos,test,2252,POS-C014922,COC1(CNC(=O)c2ccc(-c3ccsc3)cc2)CCSC1,[M+H]+,177955,177957,334.093,18,60.0,COC1(CNC(=O)c2ccc(-c3ccsc3)cc2)CCSC1,4 +pos,test,2253,POS-C014929,COC1(CNc2cc(C)nc3onc(C)c23)CCOCC1,[M+H]+,108590,108592,292.16557,10,20.0,COC1(CNc2c3c(C)noc3nc(C)c2)CCOCC1,6 +pos,test,2254,POS-C014934,COC1(c2ccnn2C)CN(c2ccnc(-c3ccccc3)n2)C1,[M+H]+,214548,214550,322.16624,8,60.0,COC1(c2ccnn2C)CN(c2nc(-c3ccccc3)ncc2)C1,6 +pos,test,2255,POS-C014939,COC1=C(Cl)[C@](C)(O)c2c(oc(=O)c3c(O)cc(OC)cc23)C1=O,[M+H]+,461238,461240,353.04226,27,30.0,COC1=C(Cl)[C@](C)(O)c2c(oc(=O)c3c2cc(OC)cc3O)C1=O,4 +pos,test,2256,POS-C014942,COC1=C(OC)C(=O)C(CCCCCCCCCCO)=C(C)C1=O,[M+H]+,272476,272478,339.2166,150,60.0,COC1=C(OC)C(=O)C(CCCCCCCCCCO)=C(C)C1=O,7 +pos,test,2257,POS-C014954,COC1=CC(=O)O[C@@H](/C=C/c2ccccc2)[C@@H]1O,[M+H]+,62455,62457,247.09649,45,60.0,COC1=CC(=O)O[C@@H](/C=C/c2ccccc2)[C@@H]1O,4 +pos,test,2258,POS-C014958,COC1=CCC2=C(CCNC2Cc2ccc(O)c(OC)c2)C1,[M+H]+,531222,531224,302.17507,84,20.0,COC1=CCC2=C(CCNC2Cc2cc(OC)c(O)cc2)C1,9 +pos,test,2259,POS-C014962,COC1C(O)C(C)OC(OC2C(CO)O[C@@H](O[C@@H]3CC4CCC5C(CC[C@]6(C)[C@@H](C7=CC(=O)OC7)CC[C@]56O)[C@@]4(C)[C@H](O)C3)C(O)C2O)C1O,[M+H]+,416433,416435,713.37428,9,20.0,COC1C(O)C(C)OC(OC2C(CO)O[C@@H](O[C@@H]3CC4CCC5C(CC[C@]6(C)[C@@H](C7=CC(=O)OC7)CC[C@]56O)[C@@]4(C)[C@H](O)C3)C(O)C2O)C1O,4 +pos,test,2260,POS-C014971,COC1CC(N(C)C(=O)C2(S(C)(=O)=O)CCCC2)C1,[M+H]+,53470,53472,290.14205,32,60.0,COC1CC(N(C)C(=O)C2(S(C)(=O)=O)CCCC2)C1,4 +pos,test,2261,POS-C014976,COC1CC(O[C@H]2CC[C@@]3(C)C(=CC[C@]4(O)C3[C@H](O)[C@@H](O)[C@]3(C)[C@@H]([C@H](C)O)CC[C@@]34O)C2)OC(C)C1OC1CC(OC)C(OC2CC(OC)C(OC3OC(C)C(OC4OC(CO)C(O)C(O)C4O)C(OC)C3O)C(C)O2)C(C)O1,[M+H]+,426238,426240,1137.60513,18,20.0,COC1CC(O[C@H]2CC[C@@]3(C)C(=CC[C@]4(O)C3[C@H](O)[C@@H](O)[C@]3(C)[C@@H]([C@H](C)O)CC[C@@]34O)C2)OC(C)C1OC1CC(OC)C(OC2CC(OC)C(OC3OC(C)C(OC4OC(CO)C(O)C(O)C4O)C(OC)C3O)C(C)O2)C(C)O1,4 +pos,test,2262,POS-C014982,COC1CCC(CNC(=O)C2NCC23CCCC3)CC1,[M+H]+,521370,521372,281.22235,79,20.0,COC1CCC(CNC(=O)C2NCC23CCCC3)CC1,7 +pos,test,2263,POS-C014984,COC1CCC(N2C(=O)CNc3ncc(-c4ccc(C(C)(C)O)nc4)nc32)CC1,[M+H]+,543652,543654,398.21867,83,30.0,COC1CCC(N2C(=O)CNc3ncc(-c4cnc(C(C)(C)O)cc4)nc32)CC1,14 +pos,test,2264,POS-C014996,COC1CCCN(C(=O)NCc2coc(-c3ccccc3)n2)C1,[M+H]+,183298,183300,316.16557,43,30.0,COC1CCCN(C(=O)NCc2coc(-c3ccccc3)n2)C1,7 +pos,test,2265,POS-C014997,COC1CCCN(C(=O)NCc2ncoc2C)C1,[M+H]+,32114,32116,254.14992,27,20.0,COC1CCCN(C(=O)NCc2c(C)ocn2)C1,7 +pos,test,2266,POS-C015006,COC1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1,[M+H]+,333709,333711,396.1718,31,60.0,COC1CCN(C(=O)c2c(F)ccc(Cc3n[nH]c(=O)c4ccccc34)c2)CC1,4 +pos,test,2267,POS-C015008,COC1CCN(C2(CNc3cncc4ncnn34)CCCC2)CC1,[M+H]+,196123,196125,331.22409,86,20.0,COC1CCN(C2(CNc3cncc4ncnn34)CCCC2)CC1,7 +pos,test,2268,POS-C015012,COC1CCN(C2CCN(S(=O)(=O)c3ccc(Oc4cccc(C)c4)cc3)CC2)C1,[M+H]+,359214,359216,431.1999,18,20.0,COC1CCN(C2CCN(S(=O)(=O)c3ccc(Oc4cccc(C)c4)cc3)CC2)C1,7 +pos,test,2269,POS-C015014,COC1CCN(C2CN(S(=O)(=O)c3cccs3)C2)CC1,[M+H]+,51142,51144,317.09881,57,60.0,COC1CCN(C2CN(S(=O)(=O)c3cccs3)C2)CC1,7 +pos,test,2270,POS-C015017,COC1CCN(c2ccc(C(=O)NCCn3cccc3)cc2)C1,[M+H]+,227513,227515,314.1863,62,60.0,COC1CCN(c2ccc(C(=O)NCCn3cccc3)cc2)C1,4 +pos,test,2271,POS-C015029,COCC(=O)N1CCN(C(=O)Cn2nnnc2-c2ccccc2)CC1,[M+H]+,144406,144408,345.16697,81,20.0,COCC(=O)N1CCN(C(=O)Cn2nnnc2-c2ccccc2)CC1,3 +pos,test,2272,POS-C015037,COCC(=O)N1CCN(C(=O)c2cccc(NCc3nc(C)cs3)c2)CC1,[M+H]+,265560,265562,389.16419,21,20.0,COCC(=O)N1CCN(C(=O)c2cc(NCc3nc(C)cs3)ccc2)CC1,7 +pos,test,2273,POS-C015046,COCC(=O)NC1CC(CO)N(Cc2c[nH]c3ccccc23)C1,[M+H]+,190254,190256,318.18122,90,20.0,COCC(=O)NC1CC(CO)N(Cc2c[nH]c3ccccc23)C1,4 +pos,test,2274,POS-C015066,COCC(C)(CC(=O)O)NC(=O)c1cccc(C)n1,[M+H]+,48967,48969,267.13393,21,15.0,COCC(C)(CC(=O)O)NC(=O)c1cccc(C)n1,7 +pos,test,2275,POS-C015068,COCC(C)C(=O)NC1CCN(c2ccc(Cl)cc2)C1,[M+H]+,107678,107680,297.13643,91,20.0,COCC(C)C(=O)NC1CCN(c2ccc(Cl)cc2)C1,4 +pos,test,2276,POS-C015076,COCC(C)Oc1ccc(Cl)cc1S(=O)(=O)NC(=O)C1CCCOC1,[M+H]+,147864,147866,392.09291,56,20.0,COCC(C)Oc1c(S(=O)(=O)NC(=O)C2CCCOC2)cc(Cl)cc1,4 +pos,test,2277,POS-C015079,COCC(CC(C)C)NCC1CCCc2ccc(C(=O)O)cc21,[M+H]+,272200,272202,320.22202,34,60.0,COCC(CC(C)C)NCC1CCCc2c1cc(C(=O)O)cc2,4 +pos,test,2278,POS-C015089,COCC(Nc1ccc2nc(C3CC3)oc2c1)C1CCOCC1,[M+H]+,230786,230788,317.18597,49,60.0,COCC(Nc1cc2c(cc1)nc(C1CC1)o2)C1CCOCC1,7 +pos,test,2279,POS-C015101,COCC1(C(=O)O)CCN(C(=O)c2ccc3c(c2)CCCC3)C1,[M+H]+,229852,229854,318.16998,63,20.0,COCC1(C(=O)O)CCN(C(=O)c2cc3c(cc2)CCCC3)C1,7 +pos,test,2280,POS-C015111,COCC1(CNc2nccn3c(C)nnc23)CCNCC1,[M+H]+,78448,78450,291.19279,99,20.0,COCC1(CNc2nccn3c(C)nnc23)CCNCC1,4 +pos,test,2281,POS-C015124,COCC1(O)CCN(C(=O)c2cccc3cnccc23)CC1,[M+H]+,179797,179799,301.15467,22,60.0,COCC1(O)CCN(C(=O)c2c3ccncc3ccc2)CC1,7 +pos,test,2282,POS-C015135,COCC1=C(C(=O)OC(C)OC(=O)OC(C)C)N2C(=O)[C@@H](NC(=O)/C(=N\OC)c3csc(N)n3)[C@H]2SC1,[M+H]+,323510,323512,558.13229,37,20.0,COCC1=C(C(=O)OC(C)OC(=O)OC(C)C)N2C(=O)[C@@H](NC(=O)/C(=N\OC)c3csc(N)n3)[C@H]2SC1,12 +pos,test,2283,POS-C015139,COCC1CCN(C(=O)c2ccc(C(=O)NCc3cccc(C)c3)cc2)C1,[M+H]+,340794,340796,367.20162,150,20.0,COCC1CCN(C(=O)c2ccc(C(=O)NCc3cccc(C)c3)cc2)C1,7 +pos,test,2284,POS-C015142,COCC1CN(C(=O)NCC2(C3CCC3)CCC2)CC(C)(C)O1,[M+H]+,238077,238079,325.24857,63,20.0,COCC1CN(C(=O)NCC2(C3CCC3)CCC2)CC(C)(C)O1,6 +pos,test,2285,POS-C015149,COCCC(=O)N1CCCC(c2nncn2Cc2ccccc2)C1,[M+H]+,476460,476462,329.1972,12,60.0,COCCC(=O)N1CCCC(c2nncn2Cc2ccccc2)C1,14 +pos,test,2286,POS-C015155,COCCC(C)(O)CNC(=O)Cn1c(=O)oc2ccccc21,[M+H]+,106184,106186,309.1445,20,20.0,COCCC(C)(O)CNC(=O)Cn1c(=O)oc2ccccc21,4 +pos,test,2287,POS-C015165,COCCCN1CCC(NC(=O)c2cc(Cl)c(N)c3c2OCC3)CC1,[M+H]+,234542,234544,368.17354,45,20.0,COCCCN1CCC(NC(=O)c2cc(Cl)c(N)c3c2OCC3)CC1,28 +pos,test,2288,POS-C015167,COCCCNC(=O)C(C)N1c2cccc3cccc(c23)S1(=O)=O,[M+H]+,180431,180433,349.12165,25,20.0,COCCCNC(=O)C(C)N1c2c3c(cccc3ccc2)S1(=O)=O,4 +pos,test,2289,POS-C015201,COCCCn1c(C2CCCCC2)nc2oc3cc(OC)ccc3c(=O)c2c1=O,[M+H]+,545875,545877,399.19145,10,60.0,COCCCn1c(C2CCCCC2)nc2c(c(=O)c3c(cc(OC)cc3)o2)c1=O,7 +pos,test,2290,POS-C015209,COCCN(C)c1ncnc2c1oc1ccccc12,[M+H]+,64008,64010,258.1237,60,45.0,COCCN(C)c1c2oc3ccccc3c2ncn1,7 +pos,test,2291,POS-C015215,COCCN(Cc1ccoc1)C(=O)C1COc2ccccc2O1,[M+H]+,524288,524290,318.1336,25,15.0,COCCN(Cc1ccoc1)C(=O)C1COc2ccccc2O1,7 +pos,test,2292,POS-C015220,COCCN(Cc1ccoc1)S(=O)(=O)c1cc(C)c(C)cc1C,[M+H]+,526320,526322,338.14205,39,20.0,COCCN(Cc1cocc1)S(=O)(=O)c1c(C)cc(C)c(C)c1,4 +pos,test,2293,POS-C015222,COCCN(Cc1ccsc1)C(=O)Cc1c(C)noc1C,[M+H]+,459596,459598,309.12674,17,60.0,COCCN(Cc1ccsc1)C(=O)Cc1c(C)noc1C,7 +pos,test,2294,POS-C015228,COCCN1C(=O)CN(Cc2ccc(C)cc2)C(=O)C1c1cccs1,[M+H]+,259199,259201,359.14239,5,30.0,COCCN1C(=O)CN(Cc2ccc(C)cc2)C(=O)C1c1cccs1,1 +pos,test,2295,POS-C015242,COCCN1CCC(N2CCCN(C(=O)c3cc(Cl)ccc3OC)CC2)C1=O,[M+H]+,298578,298580,410.18411,63,20.0,COCCN1CCC(N2CCCN(C(=O)c3cc(Cl)ccc3OC)CC2)C1=O,4 +pos,test,2296,POS-C015245,COCCN1CCC(N2CCCN(S(=O)(=O)c3cccs3)CC2)C1=O,[M+H]+,153667,153669,388.13592,102,45.0,COCCN1CCC(N2CCCN(S(=O)(=O)c3cccs3)CC2)C1=O,4 +pos,test,2297,POS-C015253,COCCN1CCC(NC(=O)c2cnn(-c3ccccc3)c2N)CC1,[M+H]+,233725,233727,344.2081,150,20.0,COCCN1CCC(NC(=O)c2c(N)n(-c3ccccc3)nc2)CC1,7 +pos,test,2298,POS-C015263,COCCN1CCN(c2nccc3c(=O)[nH]cnc23)CC1,[M+H]+,510876,510878,290.16115,41,20.0,COCCN1CCN(c2c3nc[nH]c(=O)c3ccn2)CC1,7 +pos,test,2299,POS-C015272,COCCNC(=O)CSc1nc(-c2ccc(C)cc2)[nH]c1-c1ccccc1,[M+H]+,315660,315662,382.15837,19,20.0,COCCNC(=O)CSc1c(-c2ccccc2)[nH]c(-c2ccc(C)cc2)n1,4 +pos,test,2300,POS-C015274,COCCNC(=O)CSc1nc2ccsc2c(=O)n1CCC(C)C,[M+H]+,150969,150971,370.12536,96,20.0,COCCNC(=O)CSc1nc2c(scc2)c(=O)n1CCC(C)C,7 +pos,test,2301,POS-C015280,COCCNC(=O)Cn1nc(C(=O)O)c2ccccc2c1=O,[M+H]+,64379,64381,306.10845,26,60.0,COCCNC(=O)Cn1nc(C(=O)O)c2ccccc2c1=O,4 +pos,test,2302,POS-C015290,COCCNC(=O)Nc1ccc2nc(-c3cccs3)c(-c3cccs3)nc2c1,[M+H]+,278321,278323,411.09439,16,20.0,COCCNC(=O)Nc1cc2c(cc1)nc(-c1cccs1)c(-c1cccs1)n2,7 +pos,test,2303,POS-C015293,COCCNC(=O)c1cccc(NC(=O)C2CCCCC2)c1,[M+H]+,192623,192625,305.18597,17,30.0,COCCNC(=O)c1cccc(NC(=O)C2CCCCC2)c1,7 +pos,test,2304,POS-C015296,COCCNC(=O)c1nc2ccccn2c1-c1ccc(F)cc1,[M+H]+,164153,164155,314.12993,9,20.0,COCCNC(=O)c1nc2ccccn2c1-c1ccc(F)cc1,7 +pos,test,2305,POS-C015299,COCCNC1CCC(Nc2cc(-c3csc(NCC4(C#N)CCOCC4)n3)c(Cl)cn2)CC1,[M+H]+,494349,494351,505.2147,53,20.0,COCCNC1CCC(Nc2ncc(Cl)c(-c3csc(NCC4(C#N)CCOCC4)n3)c2)CC1,7 +pos,test,2306,POS-C015317,COCCOC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3c(C)cc(C)cc3C)cc12,[M+H]+,545616,545618,432.14754,4,20.0,COCCOC(=O)c1c(C)oc2c1cc(NS(=O)(=O)c1c(C)cc(C)cc1C)cc2,1 +pos,test,2307,POS-C015320,COCCOC1CCC(Nc2cc(=O)n(C)c3ccc(-c4cncs4)cc23)CC1,[M+H]+,342142,342144,414.18459,16,60.0,COCCOC1CCC(Nc2cc(=O)n(C)c3c2cc(-c2cncs2)cc3)CC1,7 +pos,test,2308,POS-C015321,COCCOC1CCN(C(=O)Cc2cnn(C)c2)C1,[M+H]+,52036,52038,268.16557,40,20.0,COCCOC1CCN(C(=O)Cc2cn(C)nc2)C1,7 +pos,test,2309,POS-C015331,COCCOc1cc(C(=O)Nc2ccccc2C(C)C)ccn1,[M+H]+,224562,224564,315.17032,18,30.0,COCCOc1cc(C(=O)Nc2ccccc2C(C)C)ccn1,7 +pos,test,2310,POS-C015339,COCCOc1ccc(C(=O)NCCC2=CCCCC2)cc1,[M+H]+,477037,477039,304.19072,40,60.0,COCCOc1ccc(C(=O)NCCC2=CCCCC2)cc1,7 +pos,test,2311,POS-C015340,COCCOc1ccc(C2NC(=O)NC(C)=C2C(=O)Nc2ccccc2C(F)(F)F)cc1,[M+H]+,333634,333636,450.16352,61,60.0,COCCOc1ccc(C2NC(=O)NC(C)=C2C(=O)Nc2ccccc2C(F)(F)F)cc1,4 +pos,test,2312,POS-C015342,COCCOc1ccc(Cl)cc1S(=O)(=O)NC(=O)C1=COCC1,[M+H]+,65649,65651,362.04596,23,60.0,COCCOc1c(S(=O)(=O)NC(=O)C2=COCC2)cc(Cl)cc1,4 +pos,test,2313,POS-C015354,COCCOc1nc(-c2ccc(Cl)nc2)nc2c1CN(C(=O)c1ncn3ccccc13)CC2,[M+H]+,546910,546912,465.14364,8,30.0,COCCOc1nc(-c2cnc(Cl)cc2)nc2c1CN(C(=O)c1c3ccccn3cn1)CC2,13 +pos,test,2314,POS-C015360,COCCc1ccc(Oc2ncnc3sc4c(c23)CCC4)cc1,[M+H]+,209908,209910,327.11617,12,20.0,COCCc1ccc(Oc2c3c4c(CCC4)sc3ncn2)cc1,7 +pos,test,2315,POS-C015362,COCCc1nc(-c2cnc(C3CCCC3)nc2N)no1,[M+H]+,510850,510852,290.16115,31,45.0,COCCc1nc(-c2cnc(C3CCCC3)nc2N)no1,7 +pos,test,2316,POS-C015364,COCCc1nnc2sc(-c3ccc(N(C)C)cc3)nn12,[M+H]+,454664,454666,304.12266,14,20.0,COCCc1nnc2sc(-c3ccc(N(C)C)cc3)nn12,7 +pos,test,2317,POS-C015372,COCCn1c(C(=O)N2CCC(Oc3nccs3)C2)cc2c(=O)n3ccccc3nc21,[M+H]+,311728,311730,440.1387,23,20.0,COCCn1c(C(=O)N2CCC(Oc3nccs3)C2)cc2c1nc1ccccn1c2=O,7 +pos,test,2318,POS-C015375,COCCn1c(C(=O)NCCc2c[nH]c3ccc(OC)cc23)cc2ccccc21,[M+H]+,354867,354869,392.19687,150,20.0,COCCn1c(C(=O)NCCc2c[nH]c3c2cc(OC)cc3)cc2ccccc21,4 +pos,test,2319,POS-C015380,COCCn1c(C)cc(C)c(C(=O)NCCn2cccn2)c1=O,[M+H]+,149434,149436,319.17647,112,20.0,COCCn1c(C)cc(C)c(C(=O)NCCn2cccn2)c1=O,7 +pos,test,2320,POS-C015381,COCCn1c(C)cc(C)c(C(=O)NCc2nc(C)no2)c1=O,[M+H]+,106854,106856,321.15573,36,20.0,COCCn1c(C)cc(C)c(C(=O)NCc2nc(C)no2)c1=O,4 +pos,test,2321,POS-C015384,COCCn1c(CCc2ccccc2)nnc1SCC(=O)N1CCCCC1C,[M+H]+,325845,325847,403.21622,3,20.0,COCCn1c(CCc2ccccc2)nnc1SCC(=O)N1CCCCC1C,7 +pos,test,2322,POS-C015404,COCCn1cc(C(=O)c2ccc(C)cc2)c(=O)c2cc(F)ccc21,[M+H]+,537680,537682,340.13435,13,45.0,COCCn1cc(C(=O)c2ccc(C)cc2)c(=O)c2cc(F)ccc21,7 +pos,test,2323,POS-C015407,COCCn1cc(CC(=O)Nc2n[nH]c(Cc3ccc(OC)cc3)n2)c2ccccc21,[M+H]+,355188,355190,420.20302,10,30.0,COCCn1cc(CC(=O)Nc2n[nH]c(Cc3ccc(OC)cc3)n2)c2ccccc21,7 +pos,test,2324,POS-C015411,COCCn1cc(NC(=O)C2NCCOc3ccccc32)cn1,[M+H]+,143618,143620,317.16082,61,60.0,COCCn1cc(NC(=O)C2NCCOc3ccccc32)cn1,7 +pos,test,2325,POS-C015419,COCCn1ccc(C(=O)N2CCO[C@H](c3cccc(F)c3)[C@H]2C)n1,[M+H]+,223982,223984,348.1718,8,20.0,COCCn1ccc(C(=O)N2CCO[C@H](c3cc(F)ccc3)[C@H]2C)n1,7 +pos,test,2326,POS-C015426,COCCn1ccc2c(OCC(=O)N3CCn4c(nnc4C(F)(F)F)C3)cccc21,[M+H]+,251787,251789,424.1591,150,20.0,COCCn1ccc2c1cccc2OCC(=O)N1CCn2c(nnc2C(F)(F)F)C1,7 +pos,test,2327,POS-C015429,COCCn1cnc2c(N3CCN(C(=O)OC(C)(C)C)CC3)ncnc21,[M+H]+,196155,196157,363.21391,17,20.0,COCCn1cnc2c(N3CCN(C(=O)OC(C)(C)C)CC3)ncnc21,7 +pos,test,2328,POS-C015430,COCCn1cnc2c(N3CCN(c4nc5c(OC)ccc(C)c5s4)CC3)ncnc21,[M+H]+,320862,320864,440.18632,24,60.0,COCCn1cnc2c(N3CCN(c4nc5c(OC)ccc(C)c5s4)CC3)ncnc21,7 +pos,test,2329,POS-C015435,COCCn1nc(C)c(CN(C)C(=O)c2n[nH]c3c2C[C@H](C)O[C@@H]3C)c1C,[M+H]+,272125,272127,376.23432,13,20.0,COCCn1nc(C)c(CN(C)C(=O)c2n[nH]c3c2C[C@H](C)O[C@@H]3C)c1C,7 +pos,test,2330,POS-C015445,COCOc1ccc(NC(=O)c2cccc(Nc3cnccn3)c2)cc1,[M+H]+,247226,247228,351.14517,51,60.0,COCOc1ccc(NC(=O)c2cc(Nc3nccnc3)ccc2)cc1,4 +pos,test,2331,POS-C015449,COC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O,[M+H]+,251102,251104,342.1336,12,60.0,COC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O,4 +pos,test,2332,POS-C015453,COC[C@@]12CCC(OC)C34C(C(C(OC)[C@@H]31)[C@]1(O)[C@@H]3[C@H]4C[C@@](O)([C@@H]3OC(=O)c3ccccc3)[C@@H](OC)[C@@H]1O)N(C)C2,[M+H]+,409799,409801,574.30106,10,60.0,COC[C@@]12CCC(OC)C34C(C(C(OC)[C@@H]31)[C@]1(O)[C@@H]3[C@H]4C[C@@](O)([C@@H]3OC(=O)c3ccccc3)[C@@H](OC)[C@@H]1O)N(C)C2,3 +pos,test,2333,POS-C015455,COC[C@@]12CC[C@H](OC)[C@]34C([C@H]([C@H](OC)[C@H]13)[C@]1(O)[C@H]3[C@@H](O)[C@](O)(C[C@H]34)[C@@H](OC)[C@@H]1O)N(C)C2,[M+H]+,550037,550039,470.27484,3,20.0,COC[C@@]12CC[C@H](OC)[C@]34C([C@H]([C@H](OC)[C@H]13)[C@]1(O)[C@H]3[C@@H](O)[C@](O)(C[C@H]34)[C@@H](OC)[C@@H]1O)N(C)C2,4 +pos,test,2334,POS-C015479,COCc1cc(NC(=O)NC2CCOC(C)(C)C2)ncn1,[M+H]+,78277,78279,295.17647,19,15.0,COCc1cc(NC(=O)NC2CCOC(C)(C)C2)ncn1,7 +pos,test,2335,POS-C015481,COCc1ccc(-c2ccc(N(C[C@@H](N)[C@@H](C)OC)C(=O)[C@@H]3C[C@H]3c3ccccn3)cc2)cc1,[M+H]+,399586,399588,460.25947,41,60.0,COCc1ccc(-c2ccc(N(C[C@@H](N)[C@@H](C)OC)C(=O)[C@@H]3C[C@H]3c3ccccn3)cc2)cc1,7 +pos,test,2336,POS-C015488,COCc1cccc(C(=O)N(C)Cc2nc(=O)c3ccccc3[nH]2)c1,[M+H]+,533492,533494,338.14992,89,20.0,COCc1cc(C(=O)N(C)Cc2nc(=O)c3ccccc3[nH]2)ccc1,7 +pos,test,2337,POS-C015498,COCc1ccnc(NC(=O)N[C@H](CO)C(C)C)n1,[M+H]+,32665,32667,269.16082,17,20.0,COCc1nc(NC(=O)N[C@H](CO)C(C)C)ncc1,7 +pos,test,2338,POS-C015500,COCc1ccsc1C(=O)N1CCCC(C(=O)O)C1,[M+H]+,48003,48005,284.0951,43,60.0,COCc1c(C(=O)N2CCCC(C(=O)O)C2)scc1,4 +pos,test,2339,POS-C015502,COCc1cn(C2CC3CCC(C2)N3C(=O)C2CCC2)nn1,[M+H]+,152833,152835,305.1972,24,20.0,COCc1cn(C2CC3CCC(C2)N3C(=O)C2CCC2)nn1,7 +pos,test,2340,POS-C015504,COCc1cn(C2CC3CCC(C2)N3Cc2coc(C)n2)nn1,[M+H]+,151541,151543,318.19245,63,20.0,COCc1cn(C2CC3CCC(C2)N3Cc2coc(C)n2)nn1,7 +pos,test,2341,POS-C015523,COCc1nc(NC(=O)CC(Cn2cccc2)c2ccc(Cl)cc2)n[nH]1,[M+H]+,216260,216262,374.13783,150,20.0,COCc1nc(NC(=O)CC(Cn2cccc2)c2ccc(Cl)cc2)n[nH]1,4 +pos,test,2342,POS-C015534,COCc1nc2ccccc2n1Cc1noc(-c2ccco2)n1,[M+H]+,121554,121556,311.11387,10,60.0,COCc1nc2ccccc2n1Cc1noc(-c2ccco2)n1,7 +pos,test,2343,POS-C015536,COCc1nc2n(n1)CC(Nc1nc3ccccc3o1)CC2,[M+H]+,97369,97371,300.1455,50,60.0,COCc1nn2CC(Nc3nc4ccccc4o3)CCc2n1,7 +pos,test,2344,POS-C015544,COCc1ncsc1C(=O)O,[M+H]+,430266,430268,174.02194,44,60.0,COCc1c(C(=O)O)scn1,4 +pos,test,2345,POS-C015554,COCc1nnc([C@]23CC[C@H]2CCN3C(=O)Cc2cc(C(F)(F)F)ccn2)o1,[M+H]+,212989,212991,397.1482,6,60.0,COCc1nnc([C@]23CC[C@H]2CCN3C(=O)Cc2nccc(C(F)(F)F)c2)o1,7 +pos,test,2346,POS-C015555,COCc1nnc2sc(Cc3cccc4ccccc34)nn12,[M+H]+,121682,121684,311.09611,11,20.0,COCc1nnc2sc(Cc3cccc4ccccc34)nn12,7 +pos,test,2347,POS-C015559,COCc1nsc(N2CC3CN(c4cnccn4)CC3C2)n1,[M+H]+,454808,454810,319.13356,23,45.0,COCc1nsc(N2CC3CN(c4cnccn4)CC3C2)n1,7 +pos,test,2348,POS-C015560,COCc1nsc(N2CCC(CN(C)c3cc(C(F)(F)F)ccn3)CC2)n1,[M+H]+,186164,186166,402.15699,71,60.0,COCc1nsc(N2CCC(CN(C)c3cc(C(F)(F)F)ccn3)CC2)n1,7 +pos,test,2349,POS-C015562,COCc1nsc(N2CCN(Cc3ccccc3)CC2)n1,[M+H]+,107114,107116,305.14306,12,60.0,COCc1nsc(N2CCN(Cc3ccccc3)CC2)n1,7 +pos,test,2350,POS-C015573,CON(C)C(=O)c1ccccc1NC(=O)c1noc2c1CCCC2,[M+H]+,176272,176274,330.14483,150,20.0,CON(C)C(=O)c1ccccc1NC(=O)c1noc2c1CCCC2,4 +pos,test,2351,POS-C015576,CON1CCC(CC(=O)NC(C)c2nn(C)cc2O)CC1,[M+H]+,79437,79439,297.19212,74,20.0,CON1CCC(CC(=O)NC(C)c2nn(C)cc2O)CC1,7 +pos,test,2352,POS-C015579,CONC(=O)Nc1ccc(-c2sc3c(c2CN(C)C)c(=O)n(-c2ccc(OC)nn2)c(=O)n3Cc2c(F)cccc2F)cc1,[M+H]+,497744,497746,624.18352,6,20.0,CONC(=O)Nc1ccc(-c2c(CN(C)C)c3c(s2)n(Cc2c(F)cccc2F)c(=O)n(-c2nnc(OC)cc2)c3=O)cc1,12 +pos,test,2353,POS-C015583,CO[C@@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)c2ccsc12)C(=O)O,[M+H]+,493613,493615,438.13697,64,20.0,CO[C@@H](Cc1c2sccc2c(OCCc2c(C)oc(-c3ccccc3)n2)cc1)C(=O)O,5 +pos,test,2354,POS-C015587,CO[C@@H]1CCN(C(=O)C(=O)N2CC(N)C3(CC3)C2)C1,[M+H]+,52033,52035,268.16557,70,60.0,CO[C@@H]1CCN(C(=O)C(=O)N2CC(N)C3(CC3)C2)C1,4 +pos,test,2355,POS-C015613,CO[C@@]1(NC(=O)CSC(F)F)C(=O)N2C(C(=O)O)=C(CSc3nnnn3CCO)CO[C@@H]21,[M+H]+,98625,98627,497.07192,30,20.0,CO[C@@]1(NC(=O)CSC(F)F)C(=O)N2C(C(=O)O)=C(CSc3nnnn3CCO)CO[C@@H]21,4 +pos,test,2356,POS-C015614,CO[C@@]1(NC(=O)CSCC#N)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21,[M+H]+,513801,513803,472.05261,37,20.0,CO[C@@]1(NC(=O)CSCC#N)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21,4 +pos,test,2357,POS-C015617,CO[C@H]([C@@H](C)C(=O)O)[C@@H]1CCCN1C(=O)OC(C)(C)C,[M+H]+,455678,455680,288.18055,9,20.0,CO[C@H]([C@@H](C)C(=O)O)[C@@H]1CCCN1C(=O)OC(C)(C)C,4 +pos,test,2358,POS-C015618,CO[C@H](c1c(NC(=O)Nc2cnc(-n3nccn3)c(Cl)c2)cnc2cc(Cl)nn12)[C@@H](C)OC,[M+H]+,248078,248080,492.10607,67,20.0,CO[C@H](c1c(NC(=O)Nc2cc(Cl)c(-n3nccn3)nc2)cnc2cc(Cl)nn12)[C@@H](C)OC,4 +pos,test,2359,POS-C015620,CO[C@H]1/C=C/C=C/C=C/C[C@H](OC(=O)[C@@H](C)NC(=O)C2CCCCC2)[C@H](C)[C@@H](O)C(C)=CCCC2=C(O)C(=O)C=C(NC(=O)C1)C2=O,[M+H]+,416137,416139,653.34326,125,20.0,CO[C@H]1/C=C/C=C/C=C/C[C@H](OC(=O)[C@@H](C)NC(=O)C2CCCCC2)[C@H](C)[C@@H](O)C(C)=CCCC2=C(O)C(=O)C=C(NC(=O)C1)C2=O,4 +pos,test,2360,POS-C015628,CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NCCN(C)C)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O,[M+H]+,411810,411812,617.35449,5,30.0,CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NCCN(C)C)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O,6 +pos,test,2361,POS-C015633,CO[C@H]1CCN(C(=O)Nc2ncn(C3CCCCC3)n2)C1,[M+H]+,455610,455612,294.19245,14,20.0,CO[C@H]1CCN(C(=O)Nc2nn(C3CCCCC3)cn2)C1,7 +pos,test,2362,POS-C015641,CO[C@H]1C[C@@H](C(N)=O)N(CC(=O)Nc2nc(-c3ccc(F)c(F)c3)cs2)C1,[M+H]+,170709,170711,397.11404,17,30.0,CO[C@H]1C[C@@H](C(N)=O)N(CC(=O)Nc2nc(-c3cc(F)c(F)cc3)cs2)C1,7 +pos,test,2363,POS-C015654,CO[C@H]1[C@H](O)[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)O[C@@H](C)[C@@H]1O,[M+H]+,498267,498269,535.32654,9,20.0,CO[C@H]1[C@H](O)[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)O[C@@H](C)[C@@H]1O,4 +pos,test,2364,POS-C015662,COc1c(-c2ccccc2)oc2c(ccc3occc32)c1=O,[M+H]+,527118,527120,293.08083,18,60.0,COc1c(-c2ccccc2)oc2c(ccc3occc32)c1=O,7 +pos,test,2365,POS-C015666,COc1c(/C=C/C(=O)c2ccc(O)cc2)ccc(O)c1CC=C(C)C,[M+H]+,487093,487095,339.15909,48,60.0,COc1c(/C=C/C(=O)c2ccc(O)cc2)ccc(O)c1CC=C(C)C,4 +pos,test,2366,POS-C015670,COc1c(C(=O)CC(=O)c2ccccc2)ccc2occc12,[M+H]+,201075,201077,295.09648,24,60.0,COc1c(C(=O)CC(=O)c2ccccc2)ccc2occc12,7 +pos,test,2367,POS-C015671,COc1c(C(=O)CC(OC)c2ccccc2)ccc2occc12,[M+H]+,247715,247717,311.12779,30,20.0,COc1c2ccoc2ccc1C(=O)CC(OC)c1ccccc1,4 +pos,test,2368,POS-C015684,COc1c(C(=O)O)cnn1C,[M+H]+,430792,430794,157.06077,85,20.0,COc1c(C(=O)O)cnn1C,4 +pos,test,2369,POS-C015691,COc1c(C)c(OC(=O)c2c(C)c(C)c(OC(=O)c3c(C)cc(O)c(C)c3O)c(C)c2OC)c(C)c(C)c1C(=O)O,[M+H]+,409055,409057,567.22247,8,15.0,COc1c(C(=O)O)c(C)c(C)c(OC(=O)c2c(OC)c(C)c(OC(=O)c3c(O)c(C)c(O)cc3C)c(C)c2C)c1C,4 +pos,test,2370,POS-C015692,COc1c(C)c(OCC(O)C(C)(C)O)cc2c1CNC2=O,[M+H]+,514680,514682,296.14925,30,20.0,COc1c2CNC(=O)c2cc(OCC(O)C(C)(C)O)c1C,4 +pos,test,2371,POS-C015710,COc1c(C)cnc(CN(C)C(=O)C2CC(=O)N(C)C2)c1C,[M+H]+,150654,150656,306.18122,11,20.0,COc1c(C)c(CN(C)C(=O)C2CC(=O)N(C)C2)ncc1C,7 +pos,test,2372,POS-C015717,COc1c(C)cnc(Cn2c(=O)n(Cc3ccc(F)cc3)c(=O)c3sccc32)c1C,[M+H]+,544860,544862,426.12822,9,20.0,COc1c(C)c(Cn2c(=O)n(Cc3ccc(F)cc3)c(=O)c3c2ccs3)ncc1C,7 +pos,test,2373,POS-C015729,COc1c(CC=C(C)C)c(O)cc2c1C[C@H](c1ccc(O)c(CC=C(C)C)c1O)CO2,[M+H]+,496403,496405,425.23225,13,15.0,COc1c(CC=C(C)C)c(O)cc2c1C[C@H](c1c(O)c(CC=C(C)C)c(O)cc1)CO2,7 +pos,test,2374,POS-C015733,COc1c(CO)c(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc2c1C(=O)c1ccccc1C2=O,[M+H]+,552333,552335,579.17083,36,20.0,COc1c2C(=O)c3ccccc3C(=O)c2cc(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c1CO,4 +pos,test,2375,POS-C015740,COc1c(Cl)cc(NC(=O)c2cnn(-c3ccccn3)c2C)cc1Cl,[M+H]+,158595,158597,377.05666,7,20.0,COc1c(Cl)cc(NC(=O)c2c(C)n(-c3ccccn3)nc2)cc1Cl,4 +pos,test,2376,POS-C015745,COc1c(N2CC3CCCNC3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12,[M+H]+,487654,487656,402.18236,118,45.0,COc1c2c(cc(F)c1N1CC3CCCNC3C1)c(=O)c(C(=O)O)cn2C1CC1,7 +pos,test,2377,POS-C015748,COc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(S(=O)(=O)Cc3cccc([N+](=O)[O-])c3F)cc2F)nc1N1CCCCC1,[M+H]+,391941,391943,632.15559,57,20.0,COc1c(Nc2n[nH]c(C)c2)nc(Sc2c(F)cc(S(=O)(=O)Cc3c(F)c([N+](=O)[O-])ccc3)cc2)nc1N1CCCCC1,5 +pos,test,2378,POS-C015758,COc1c(O)cc2c(=O)c3c(O)cc(O)c(CC=C(C)C)c3oc2c1CC=C(C)C,[M+H]+,367798,367800,411.18021,5,20.0,COc1c(O)cc2c(=O)c3c(O)cc(O)c(CC=C(C)C)c3oc2c1CC=C(C)C,4 +pos,test,2379,POS-C015764,COc1c(O)cc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c1O,[M+H]+,118144,118146,317.06558,11,20.0,COc1c(O)c2c(cc1O)oc(-c1cc(O)c(O)cc1)cc2=O,4 +pos,test,2380,POS-C015767,COc1c(O)cc2oc(-c3ccccc3)cc(=O)c2c1O,[M+H]+,118002,118004,285.07575,25,60.0,COc1c(O)c2c(cc1O)oc(-c1ccccc1)cc2=O,4 +pos,test,2381,POS-C015780,COc1c(O)ccc2oc(-c3ccccc3)cc(=O)c12,[M+H]+,117889,117891,269.08083,103,20.0,COc1c2c(=O)cc(-c3ccccc3)oc2ccc1O,7 +pos,test,2382,POS-C015785,COc1c(OC2OC(COC3OCC(O)(CO)C3O)C(O)C(O)C2O)cc2occ(-c3ccc4c(c3)OCO4)c(=O)c2c1OC,[M+H]+,402952,402954,637.17631,33,20.0,COc1c(OC2OC(COC3OCC(O)(CO)C3O)C(O)C(O)C2O)cc2occ(-c3cc4c(cc3)OCO4)c(=O)c2c1OC,7 +pos,test,2383,POS-C015791,COc1c(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccccc3O)cc(=O)c2c1O,[M+H]+,544908,544910,477.10275,6,20.0,COc1c(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccccc3O)cc(=O)c2c1O,7 +pos,test,2384,POS-C015802,COc1c(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc2occ(-c3ccc(O)cc3)c(=O)c2c1O,[M+H]+,393793,393795,595.16575,15,15.0,COc1c(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc2occ(-c3ccc(O)cc3)c(=O)c2c1O,7 +pos,test,2385,POS-C015807,COc1c2c(c(C)c3c1C(=O)OC3)OC1(C)CC(O)C(C(C)(C)O)C(C)(CCC(=O)O)C1C2,[M+H]+,382112,382114,463.23264,63,60.0,COc1c2C(=O)OCc2c(C)c2c1CC1C(C)(CC(O)C(C(C)(C)O)C1(C)CCC(=O)O)O2,7 +pos,test,2386,POS-C015808,COc1c2c(c(C)c3c1C(=O)OC3)OC1(C)CC(O)C34OC(O)(CCC3(C)C1C2)OC4(C)C,[M+H]+,381402,381404,461.21699,3,45.0,COc1c2C(=O)OCc2c(C)c2c1CC1C(C)(CC(O)C34OC(O)(CCC13C)OC4(C)C)O2,3 +pos,test,2387,POS-C015819,COc1c2c(c(O)c3c(=O)c4c(OC)cccc4oc13)C1CCCC(C)(O2)O1,[M+H]+,309784,309786,385.12818,13,30.0,COc1c2oc3c(c(OC)ccc3)c(=O)c2c(O)c2c1OC1(C)CCCC2O1,7 +pos,test,2388,POS-C015831,COc1c2c(cc3oc4cccc(O)c4c(=O)c13)O[C@H]1OC=C[C@@]21O,[M+H]+,527135,527137,341.06558,5,30.0,COc1c2c(=O)c3c(O)cccc3oc2cc2c1[C@]1(O)C=CO[C@@H]1O2,4 +pos,test,2389,POS-C015834,COc1c2ccc(C(=O)N3CC(Cn4nc(-c5cccnc5)ccc4=O)C3)cc2nn1C,[M+H]+,351585,351587,431.18261,14,20.0,COc1c2ccc(C(=O)N3CC(Cn4nc(-c5cccnc5)ccc4=O)C3)cc2nn1C,7 +pos,test,2390,POS-C015838,COc1c2ccoc2c(CC(O)C(C)(C)O)c2oc(=O)ccc12,[M+H]+,173681,173683,319.11761,14,20.0,COc1c2ccoc2c(CC(O)C(C)(C)O)c2c1ccc(=O)o2,4 +pos,test,2391,POS-C015861,COc1cc(-c2cc(-c3cccc(O)c3)cnc2N)cc(OC)c1OC,[M+H]+,282611,282613,353.14958,150,20.0,COc1cc(-c2c(N)ncc(-c3cc(O)ccc3)c2)cc(OC)c1OC,7 +pos,test,2392,POS-C015875,COc1cc(-c2cc(=O)c3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)cc3o2)cc(OC)c1O,[M+H]+,354168,354170,493.13405,14,60.0,COc1cc(-c2cc(=O)c3c(cc(O)cc3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)o2)cc(OC)c1O,2 +pos,test,2393,POS-C015880,COc1cc(-c2ccccn2)nc(/C=N/O)c1SC,[M+H]+,40304,40306,276.08012,150,20.0,COc1cc(-c2ccccn2)nc(/C=N/O)c1SC,7 +pos,test,2394,POS-C015886,COc1cc(-c2coc3cc(O)c(OC)c(O)c3c2=O)ccc1O,[M+H]+,160762,160764,331.08123,19,20.0,COc1cc(-c2coc3cc(O)c(OC)c(O)c3c2=O)ccc1O,3 +pos,test,2395,POS-C015896,COc1cc(-c2nn(CCN3CCC(N(C)C)CC3)c3ncnc(N)c23)ccc1NC(=O)OC(C)(C)C,[M+H]+,389629,389631,511.31396,7,20.0,COc1c(NC(=O)OC(C)(C)C)ccc(-c2nn(CCN3CCC(N(C)C)CC3)c3ncnc(N)c23)c1,4 +pos,test,2396,POS-C015918,COc1cc(-c2oc3cc(OC)c(OC)c(O)c3c(=O)c2OC)ccc1O,[M+H]+,247935,247937,375.10744,94,60.0,COc1c(O)ccc(-c2c(OC)c(=O)c3c(O)c(OC)c(OC)cc3o2)c1,7 +pos,test,2397,POS-C015920,COc1cc(-c2oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c(O)c3c(=O)c2OC)ccc1O,[M+H]+,367711,367713,523.14462,143,20.0,COc1c(O)ccc(-c2c(OC)c(=O)c3c(O)c(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)c1,4 +pos,test,2398,POS-C015924,COc1cc(/C=C(\C#N)C(N)=O)cc(CSc2nc3ccccc3s2)c1O,[M+H]+,240352,240354,398.06276,53,20.0,COc1cc(/C=C(\C#N)C(N)=O)cc(CSc2nc3ccccc3s2)c1O,3 +pos,test,2399,POS-C015925,COc1cc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(O)c(OC)c2)ccc1O,[M+H]+,486667,486669,369.13326,25,30.0,COc1c(O)ccc(/C=C/C(=O)/C=C(O)/C=C/c2cc(OC)c(O)cc2)c1,4 +pos,test,2400,POS-C015928,COc1cc(/C=C/C(=O)CC(=O)CCc2ccc(O)c(OC)c2)ccc1O,[M+H]+,314793,314795,371.14891,103,20.0,COc1c(O)ccc(/C=C/C(=O)CC(=O)CCc2cc(OC)c(O)cc2)c1,4 +pos,test,2401,POS-C015938,COc1cc(/C=C/C(=O)NCCn2c(C(F)(F)F)cc3ccccc32)cc(OC)c1OC,[M+H]+,352008,352010,449.16827,138,20.0,COc1cc(/C=C/C(=O)NCCn2c(C(F)(F)F)cc3ccccc32)cc(OC)c1OC,4 +pos,test,2402,POS-C015945,COc1cc(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)ccc1O,[M+H]+,551012,551014,531.1497,23,20.0,COc1cc(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)ccc1O,7 +pos,test,2403,POS-C015949,COc1cc(/C=C/C(=O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@]2(CO)O[C@H]2O[C@H](COC(=O)c3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1OC,[M+H]+,409298,409300,683.21818,32,20.0,COc1cc(/C=C/C(=O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@]2(CO)O[C@H]2O[C@H](COC(=O)c3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1OC,4 +pos,test,2404,POS-C015957,COc1cc(/C=C/c2ccc(NC(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)cc2)cc(OC)c1,[M+H]+,398644,398646,476.20676,37,20.0,COc1cc(OC)cc(/C=C/c2ccc(NC(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)cc2)c1,4 +pos,test,2405,POS-C015962,COc1cc(/C=C2\CCCN([C@@H](C)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1,[M+H]+,377097,377099,420.20818,136,20.0,COc1c(-n2cnc(C)c2)ccc(/C=C2\CCCN([C@@H](C)c3ccc(F)cc3)C2=O)c1,3 +pos,test,2406,POS-C015964,COc1cc(/C=N/N(c2ccccc2)c2ccccc2)cc(OC)c1OC,[M+H]+,334088,334090,363.17032,24,30.0,COc1cc(/C=N/N(c2ccccc2)c2ccccc2)cc(OC)c1OC,4 +pos,test,2407,POS-C015976,COc1cc(/C=N/n2cnnc2)cc(I)c1OCc1ccccc1C#N,[M+H]+,200256,200258,460.0265,97,60.0,COc1c(OCc2ccccc2C#N)c(I)cc(/C=N/n2cnnc2)c1,4 +pos,test,2408,POS-C015983,COc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)N1CCOCC1,[M+H]+,516809,516811,334.11976,27,20.0,COc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)N1CCOCC1,4 +pos,test,2409,POS-C015992,COc1cc(=O)n(-c2ccccc2)nc1C(=O)N1CCN(C(=O)c2ccco2)CC1,[M+H]+,309196,309198,409.15065,45,20.0,COc1cc(=O)n(-c2ccccc2)nc1C(=O)N1CCN(C(=O)c2ccco2)CC1,7 +pos,test,2410,POS-C015993,COc1cc(=O)n(-c2ccccc2)nc1C(=O)Nc1ccc(Br)cc1F,[M+H]+,198586,198588,418.01971,17,45.0,COc1cc(=O)n(-c2ccccc2)nc1C(=O)Nc1ccc(Br)cc1F,4 +pos,test,2411,POS-C015996,COc1cc(=O)n(C)cc1C(=O)N1CC(Cn2cc(C)cn2)C1,[M+H]+,143783,143785,317.16082,86,60.0,COc1cc(=O)n(C)cc1C(=O)N1CC(Cn2cc(C)cn2)C1,7 +pos,test,2412,POS-C015997,COc1cc(=O)n(C)cc1C(=O)N1CC2CN(c3nc4ccccc4n3C)CC2C1,[M+H]+,340035,340037,408.20302,14,20.0,COc1cc(=O)n(C)cc1C(=O)N1CC2CN(c3nc4ccccc4n3C)CC2C1,4 +pos,test,2413,POS-C016007,COc1cc(=O)oc(/C=C/C=C/C=C/[C@H]2O[C@H]3O[C@H](C)[C@](C)(O)[C@@]3(C)[C@H]2O)c1C,[M+H]+,343979,343981,405.19078,70,60.0,COc1cc(=O)oc(/C=C/C=C/C=C/[C@H]2O[C@H]3O[C@H](C)[C@](C)(O)[C@@]3(C)[C@H]2O)c1C,4 +pos,test,2414,POS-C016008,COc1cc(=O)oc(C(C)C(C)O)c1CO,[M+H]+,504679,504681,229.10705,53,15.0,COc1cc(=O)oc(C(C)C(C)O)c1CO,7 +pos,test,2415,POS-C016014,COc1cc(C(=O)/C(C)=C(/C)C(=O)c2ccc(O)c(OC)c2)ccc1O,[M+H]+,284002,284004,357.13326,14,20.0,COc1c(O)ccc(C(=O)/C(C)=C(/C)C(=O)c2cc(OC)c(O)cc2)c1,7 +pos,test,2416,POS-C016017,COc1cc(C(=O)N(C)C)ccc1NC(=O)N1CCC(F)(CO)C1,[M+H]+,148087,148089,340.16671,14,20.0,COc1c(NC(=O)N2CCC(F)(CO)C2)ccc(C(=O)N(C)C)c1,7 +pos,test,2417,POS-C016020,COc1cc(C(=O)N(CCCc2ccccc2)Cc2ccc(CC(=O)O)cc2)cc(OC)c1C,[M+H]+,399152,399154,462.2275,20,20.0,COc1cc(C(=O)N(CCCc2ccccc2)Cc2ccc(CC(=O)O)cc2)cc(OC)c1C,7 +pos,test,2418,POS-C016029,COc1cc(C(=O)N2CCC(Cc3cccnc3)CC2)ccc1C,[M+H]+,292205,292207,325.19105,5,20.0,COc1c(C)ccc(C(=O)N2CCC(Cc3cnccc3)CC2)c1,7 +pos,test,2419,POS-C016034,COc1cc(C(=O)N2CCC3(CC2)CC(=O)c2cc(-c4cncc(C(=O)O)c4)ccc2O3)cc2c1c(C)cn2C1CC1,[M+H]+,554597,554599,566.22856,62,20.0,COc1c2c(C)cn(C3CC3)c2cc(C(=O)N2CCC3(CC2)CC(=O)c2c(ccc(-c4cc(C(=O)O)cnc4)c2)O3)c1,7 +pos,test,2420,POS-C016035,COc1cc(C(=O)N2CCC3(CC2)NC(=O)c2ccc(Cl)cc2N3)cc(OC)c1OC,[M+H]+,490328,490330,446.14772,15,20.0,COc1cc(C(=O)N2CCC3(CC2)NC(=O)c2ccc(Cl)cc2N3)cc(OC)c1OC,4 +pos,test,2421,POS-C016041,COc1cc(C(=O)N2CCN(C(=O)c3ncoc3C)CC2)ccc1C,[M+H]+,221555,221557,344.16048,12,20.0,COc1c(C)ccc(C(=O)N2CCN(C(=O)c3c(C)ocn3)CC2)c1,4 +pos,test,2422,POS-C016048,COc1cc(C(=O)NC(C(=O)O)C(C)C)cc(OC)c1OC,[M+H]+,109791,109793,312.14416,23,15.0,COc1cc(C(=O)NC(C(=O)O)C(C)C)cc(OC)c1OC,4 +pos,test,2423,POS-C016057,COc1cc(C(=O)NC2CCN(c3cc(=O)[nH]cn3)C2)ccc1Cl,[M+H]+,517137,517139,349.10619,42,60.0,COc1c(Cl)ccc(C(=O)NC2CCN(c3cc(=O)[nH]cn3)C2)c1,7 +pos,test,2424,POS-C016061,COc1cc(C(=O)NCC(C)(C)c2ccsc2)cc(OC)c1OC,[M+H]+,475998,476000,350.14205,14,20.0,COc1cc(C(=O)NCC(C)(C)c2ccsc2)cc(OC)c1OC,4 +pos,test,2425,POS-C016062,COc1cc(C(=O)NCC(c2ccccc2)N(C)C)cc(OC)c1OC,[M+H]+,296686,296688,359.19653,4,30.0,COc1cc(C(=O)NCC(c2ccccc2)N(C)C)cc(OC)c1OC,7 +pos,test,2426,POS-C016063,COc1cc(C(=O)NCC(c2ccccc2)c2c[nH]c3ccccc23)cc(OC)c1OC,[M+H]+,385204,385206,431.19653,20,15.0,COc1cc(C(=O)NCC(c2ccccc2)c2c[nH]c3ccccc23)cc(OC)c1OC,7 +pos,test,2427,POS-C016080,COc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cc1cn(C)c2ccc(NC(=O)OC3CCCC3)cc12,[M+H]+,408883,408885,576.21628,7,15.0,COc1c(Cc2cn(C)c3c2cc(NC(=O)OC2CCCC2)cc3)ccc(C(=O)NS(=O)(=O)c2ccccc2C)c1,12 +pos,test,2428,POS-C016081,COc1cc(C(=O)Nc2cc(C(=O)N3CCOCC3)cn(C)c2=O)cc(OC)c1OC,[M+H]+,487931,487933,432.17653,78,20.0,COc1cc(C(=O)Nc2cc(C(=O)N3CCOCC3)cn(C)c2=O)cc(OC)c1OC,4 +pos,test,2429,POS-C016084,COc1cc(C(=O)Nc2cc(OC(F)(F)F)ccc2-n2cncn2)ccc1OCC1CC1,[M+H]+,306670,306672,449.14312,8,20.0,COc1c(OCC2CC2)ccc(C(=O)Nc2c(-n3cncn3)ccc(OC(F)(F)F)c2)c1,7 +pos,test,2430,POS-C016087,COc1cc(C(=O)Nc2ccc(C(=O)OCC(C)C)cc2)cc(OC)c1OC,[M+H]+,321180,321182,388.17546,62,60.0,COc1cc(C(=O)Nc2ccc(C(=O)OCC(C)C)cc2)cc(OC)c1OC,7 +pos,test,2431,POS-C016092,COc1cc(C(=O)Nc2cccc(Cl)n2)cc(OC)c1OC,[M+H]+,456849,456851,323.07931,46,60.0,COc1cc(C(=O)Nc2cccc(Cl)n2)cc(OC)c1OC,4 +pos,test,2432,POS-C016096,COc1cc(C(=O)Nc2cnn(CC(=O)O)c2)cc(OC)c1C,[M+H]+,97047,97049,320.1241,72,20.0,COc1cc(C(=O)Nc2cn(CC(=O)O)nc2)cc(OC)c1C,4 +pos,test,2433,POS-C016109,COc1cc(C(=O)O)ccc1S(=O)(=O)N(CC1CCOC1)C1CC1,[M+H]+,147632,147634,356.11623,28,15.0,COc1c(S(=O)(=O)N(CC2CCOC2)C2CC2)ccc(C(=O)O)c1,4 +pos,test,2434,POS-C016110,COc1cc(C(=O)O)n(-c2ncccc2Cl)n1,[M+H]+,7671,7673,254.03269,69,60.0,COc1nn(-c2c(Cl)cccn2)c(C(=O)O)c1,7 +pos,test,2435,POS-C016114,COc1cc(C(=O)OC2(C(=O)O)CC3CCC(C2)N3C)cc(OC)c1OC,[M+H]+,268023,268025,380.17038,150,20.0,COc1cc(C(=O)OC2(C(=O)O)CC3CCC(C2)N3C)cc(OC)c1OC,4 +pos,test,2436,POS-C016117,COc1cc(C(=O)OCC2(O)COC(OCC3OC(Oc4c(OC)cc(CO)cc4OC)C(O)C(O)C3O)C2O)cc(OC)c1O,[M+H]+,497896,497898,659.21818,100,15.0,COc1cc(C(=O)OCC2(O)COC(OCC3OC(Oc4c(OC)cc(CO)cc4OC)C(O)C(O)C3O)C2O)cc(OC)c1O,4 +pos,test,2437,POS-C016126,COc1cc(C(=O)c2ccc(-c3csc(N)n3)cc2-n2cncn2)cc(OC)c1OC,[M+H]+,307529,307531,438.12305,25,60.0,COc1cc(C(=O)c2c(-n3cncn3)cc(-c3csc(N)n3)cc2)cc(OC)c1OC,7 +pos,test,2438,POS-C016127,COc1cc(C(=O)c2ccc(-c3csc(NC(=O)[C@@H](N)C(C)C)n3)cc2-n2cncn2)cc(OC)c1OC,[M+H]+,386491,386493,537.19146,12,30.0,COc1cc(C(=O)c2c(-n3cncn3)cc(-c3csc(NC(=O)[C@@H](N)C(C)C)n3)cc2)cc(OC)c1OC,15 +pos,test,2439,POS-C016128,COc1cc(C(=S)N2CCCCC2)cc(Br)c1OC(C)C,[M+H]+,147673,147675,372.06274,14,30.0,COc1c(OC(C)C)c(Br)cc(C(=S)N2CCCCC2)c1,4 +pos,test,2440,POS-C016131,COc1cc(C(C)=O)ccc1OCC(=O)NCCn1nc(-c2ccc(F)cc2)ccc1=O,[M+H]+,350819,350821,440.16163,40,20.0,COc1cc(C(C)=O)ccc1OCC(=O)NCCn1nc(-c2ccc(F)cc2)ccc1=O,4 +pos,test,2441,POS-C016151,COc1cc(C)c(C(=O)N2CCCC2c2c(C)n[nH]c2C)cc1OC,[M+H]+,267105,267107,344.19687,20,60.0,COc1c(OC)cc(C(=O)N2CCCC2c2c(C)[nH]nc2C)c(C)c1,7 +pos,test,2442,POS-C016157,COc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)Oc3cc(C)c(C(=O)NC(C)C(=O)O)c(O)c3)c(OC)c2)c(OC)c1,[M+H]+,405941,405943,582.19699,49,20.0,COc1cc(OC)c(C(=O)Oc2cc(OC)c(C(=O)Oc3cc(O)c(C(=O)NC(C)C(=O)O)c(C)c3)c(C)c2)c(C)c1,6 +pos,test,2443,POS-C016177,COc1cc(C)c2c(=O)cc(C[C@@H](C)O)oc2c1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC(=O)/C=C/c1ccc(O)cc1,[M+H]+,402912,402914,557.20174,39,20.0,COc1cc(C)c2c(=O)cc(C[C@@H](C)O)oc2c1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC(=O)/C=C/c1ccc(O)cc1,7 +pos,test,2444,POS-C016179,COc1cc(C)c2c(OC)c(C)c(=O)oc2c1OC,[M+H]+,67730,67732,265.10705,3,60.0,COc1cc(C)c2c(OC)c(C)c(=O)oc2c1OC,6 +pos,test,2445,POS-C016187,COc1cc(C)cc(CNC(=O)c2cnn3ccc(C)nc23)c1,[M+H]+,172011,172013,311.15025,18,20.0,COc1cc(C)cc(CNC(=O)c2c3nc(C)ccn3nc2)c1,7 +pos,test,2446,POS-C016191,COc1cc(C)ccc1NC(=O)c1cnn2ccccc12,[M+H]+,123961,123963,282.1237,65,20.0,COc1c(NC(=O)c2c3ccccn3nc2)ccc(C)c1,4 +pos,test,2447,POS-C016193,COc1cc(C)cnc1C(=O)NCC1CCN(C2CC2)CC1,[M+H]+,194211,194213,304.20195,25,30.0,COc1c(C(=O)NCC2CCN(C3CC3)CC2)ncc(C)c1,7 +pos,test,2448,POS-C016197,COc1cc(C)n(CCNC(=O)c2ccc(-c3ccsc3)cc2)c(=O)c1,[M+H]+,282561,282563,369.12674,12,60.0,COc1cc(C)n(CCNC(=O)c2ccc(-c3ccsc3)cc2)c(=O)c1,4 +pos,test,2449,POS-C016207,COc1cc(C2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CCC3)cc(Cl)c1O,[M+H]+,549266,549268,446.17288,85,20.0,COc1c(O)c(Cl)cc(C2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CCC3)c1,4 +pos,test,2450,POS-C016225,COc1cc(C2c3cc4c(c(O)c3CC3COC(=O)C32)OCO4)cc(OC)c1O,[M+H]+,309857,309859,401.12309,5,30.0,COc1cc(C2c3cc4c(OCO4)c(O)c3CC3COC(=O)C32)cc(OC)c1O,1 +pos,test,2451,POS-C016249,COc1cc(CCc2ccccc2)c(C(=O)O)c2c1CC(C(C)(C)O)O2,[M+H]+,319086,319088,357.16965,89,15.0,COc1c2CC(C(C)(C)O)Oc2c(C(=O)O)c(CCc2ccccc2)c1,4 +pos,test,2452,POS-C016254,COc1cc(CN2CCC(C(=O)NC(C)(C)C)C2)cc(OC)c1,[M+H]+,236781,236783,321.21727,9,45.0,COc1cc(CN2CCC(C(=O)NC(C)(C)C)C2)cc(OC)c1,7 +pos,test,2453,POS-C016256,COc1cc(CN2CCCC(c3nc4ccccc4o3)C2)cc(OC)c1,[M+H]+,487825,487827,353.18597,12,20.0,COc1cc(CN2CCCC(c3nc4ccccc4o3)C2)cc(OC)c1,7 +pos,test,2454,POS-C016282,COc1cc(CNC(C)(C)CO)ccc1OCc1cccs1,[M+H]+,191871,191873,322.14714,93,20.0,COc1cc(CNC(C)(C)CO)ccc1OCc1cccs1,4 +pos,test,2455,POS-C016286,COc1cc(CNC2CCCC2)cc(Cl)c1OCC(N)=O,[M+H]+,107729,107731,313.13135,23,60.0,COc1cc(CNC2CCCC2)cc(Cl)c1OCC(N)=O,4 +pos,test,2456,POS-C016288,COc1cc(CNC2CCCCCC2)ccc1OCC(N)=O,[M+H]+,526758,526760,307.20162,71,20.0,COc1cc(CNC2CCCCCC2)ccc1OCC(N)=O,4 +pos,test,2457,POS-C016310,COc1cc(Cc2cnc(N)nc2N)cc(Br)c1OC,[M+H]+,42839,42841,339.04511,53,60.0,COc1cc(Cc2cnc(N)nc2N)cc(Br)c1OC,7 +pos,test,2458,POS-C016312,COc1cc(Cc2noc(C3(Cc4ccccc4F)CC3)n2)ccc1S(C)(=O)=O,[M+H]+,486717,486719,417.12788,30,30.0,COc1c(S(C)(=O)=O)ccc(Cc2noc(C3(Cc4ccccc4F)CC3)n2)c1,4 +pos,test,2459,POS-C016315,COc1cc(Cl)c(C(=O)N[C@@H](CNC2CCC(N)CC2)Cc2ccc(C#N)cc2)cc1-c1ccc(CN[C@H](C)c2ccc(C)cc2)o1,[M+H]+,417907,417909,654.32054,22,20.0,COc1cc(Cl)c(C(=O)N[C@@H](CNC2CCC(N)CC2)Cc2ccc(C#N)cc2)cc1-c1ccc(CN[C@H](C)c2ccc(C)cc2)o1,3 +pos,test,2460,POS-C016322,COc1cc(Cl)cc(C(=O)NCCc2nc(-c3ccccn3)cs2)c1,[M+H]+,203278,203280,374.07245,37,60.0,COc1cc(Cl)cc(C(=O)NCCc2nc(-c3ccccn3)cs2)c1,7 +pos,test,2461,POS-C016325,COc1cc(Cl)ccc1C(=O)N1CCN(c2ccc(-c3nc(C)c(C)s3)cn2)CC1,[M+H]+,335419,335421,443.1303,20,20.0,COc1cc(Cl)ccc1C(=O)N1CCN(c2ccc(-c3nc(C)c(C)s3)cn2)CC1,4 +pos,test,2462,POS-C016330,COc1cc(Cl)ccc1CNC(=O)NCC1CCCN1C,[M+H]+,109881,109883,312.14733,52,60.0,COc1c(CNC(=O)NCC2CCCN2C)ccc(Cl)c1,7 +pos,test,2463,POS-C016331,COc1cc(Cl)nn(-c2ccccc2)c1=O,[M+H]+,20545,20547,237.04253,139,20.0,COc1cc(Cl)nn(-c2ccccc2)c1=O,15 +pos,test,2464,POS-C016335,COc1cc(Cn2c(=O)n(Cc3ccc(F)cc3)c(=O)c3ncccc32)cc(OC)c1,[M+H]+,349051,349053,422.15106,10,30.0,COc1cc(Cn2c(=O)n(Cc3ccc(F)cc3)c(=O)c3ncccc32)cc(OC)c1,4 +pos,test,2465,POS-C016336,COc1cc(Cn2cnc(-c3ccccc3)cc2=O)cc(OC)c1,[M+H]+,246420,246422,323.13902,34,60.0,COc1cc(Cn2cnc(-c3ccccc3)cc2=O)cc(OC)c1,7 +pos,test,2466,POS-C016338,COc1cc(F)c(NC(=O)N2CCCN(C(C)C)CC2)cc1OC,[M+H]+,195425,195427,340.2031,11,20.0,COc1c(OC)cc(NC(=O)N2CCCN(C(C)C)CC2)c(F)c1,6 +pos,test,2467,POS-C016339,COc1cc(F)c([C@@H]2CNC(=O)[C@H]2NC(=O)Nc2ccccc2)c(F)c1,[M+H]+,206007,206009,362.13107,12,15.0,COc1cc(F)c([C@@H]2CNC(=O)[C@H]2NC(=O)Nc2ccccc2)c(F)c1,4 +pos,test,2468,POS-C016344,COc1cc(F)ccc1-c1ccnc2nc(-c3ccco3)nn12,[M+H]+,116577,116579,311.09388,13,20.0,COc1cc(F)ccc1-c1ccnc2nc(-c3ccco3)nn12,10 +pos,test,2469,POS-C016346,COc1cc(F)ccc1-c1ncnc(Nc2cccc(C[S@@](C)(=N)=O)c2)n1,[M+H]+,472715,472717,388.1238,30,30.0,COc1c(-c2nc(Nc3cccc(C[S@@](C)(=N)=O)c3)ncn2)ccc(F)c1,4 +pos,test,2470,POS-C016347,COc1cc(F)ccc1-c1ncnc(Nc2cccc(C[S@](C)(=N)=O)c2)n1,[M+H]+,472721,472723,388.1238,15,20.0,COc1c(-c2nc(Nc3cccc(C[S@](C)(=N)=O)c3)ncn2)ccc(F)c1,7 +pos,test,2471,POS-C016350,COc1cc(N(C2CC2)C2CCN(C(=O)c3c(C)noc3C)CC2)ncn1,[M+H]+,267710,267712,372.20302,4,30.0,COc1ncnc(N(C2CC2)C2CCN(C(=O)c3c(C)onc3C)CC2)c1,7 +pos,test,2472,POS-C016352,COc1cc(N)c(Cl)cc1C(=O)NC1CCN(Cc2ccccc2)CC1,[M+H]+,291594,291596,374.16298,31,60.0,COc1cc(N)c(Cl)cc1C(=O)NC1CCN(Cc2ccccc2)CC1,12 +pos,test,2473,POS-C016362,COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(-c2c[nH]c3ccccc23)n1,[M+H]+,403167,403169,532.25861,21,60.0,COc1c(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)ccc(N2CCC(N3CCN(C)CC3)CC2)c1,2 +pos,test,2474,POS-C016367,COc1cc(N2CCC(O)CC2)ccc1Nc1cc(Nc2ccccc2S(=O)(=O)C(C)C)c2cc[nH]c2n1,[M+H]+,553095,553097,536.2326,19,45.0,COc1c(Nc2cc(Nc3ccccc3S(=O)(=O)C(C)C)c3cc[nH]c3n2)ccc(N2CCC(O)CC2)c1,4 +pos,test,2475,POS-C016369,COc1cc(N2CCC(c3ccc4cccnc4n3)CC2)ncn1,[M+H]+,214877,214879,322.16624,16,20.0,COc1cc(N2CCC(c3ccc4cccnc4n3)CC2)ncn1,7 +pos,test,2476,POS-C016370,COc1cc(N2CCCC(COc3cc(C#N)ccn3)C2)ncn1,[M+H]+,177541,177543,326.16115,36,30.0,COc1cc(N2CCCC(COc3cc(C#N)ccn3)C2)ncn1,7 +pos,test,2477,POS-C016382,COc1cc(N2CCN(Cc3c(C)noc3C)CC2)ncn1,[M+H]+,109168,109170,304.1768,28,60.0,COc1cc(N2CCN(Cc3c(C)noc3C)CC2)ncn1,7 +pos,test,2478,POS-C016387,COc1cc(N2CCN(c3cc(C4CCC4)ncn3)CC2)ncn1,[M+H]+,188981,188983,327.19279,11,20.0,COc1cc(N2CCN(c3cc(C4CCC4)ncn3)CC2)ncn1,7 +pos,test,2479,POS-C016388,COc1cc(N2CCN(c3ccc(C#N)cn3)CC2=O)ccn1,[M+H]+,461925,461927,310.12985,50,60.0,COc1cc(N2CCN(c3ccc(C#N)cn3)CC2=O)ccn1,7 +pos,test,2480,POS-C016393,COc1cc(N2CCN(c3nccn4c(C)nnc34)CC2)ncn1,[M+H]+,101540,101542,327.16763,61,60.0,COc1cc(N2CCN(c3nccn4c(C)nnc34)CC2)ncn1,7 +pos,test,2481,POS-C016398,COc1cc(N2CCc3cc(OC)c(OC)cc3C2)ncn1,[M+H]+,138664,138666,302.14992,80,60.0,COc1cc(N2CCc3cc(OC)c(OC)cc3C2)ncn1,7 +pos,test,2482,POS-C016415,COc1cc(NC(=O)CSCc2ccccc2)cc(OC)c1OC,[M+H]+,223095,223097,348.1264,150,20.0,COc1cc(NC(=O)CSCc2ccccc2)cc(OC)c1OC,4 +pos,test,2483,POS-C016422,COc1cc(NC(=O)Cn2cnc(C(C)C)cc2=O)cc(OC)c1,[M+H]+,183947,183949,332.16048,63,20.0,COc1cc(NC(=O)Cn2cnc(C(C)C)cc2=O)cc(OC)c1,7 +pos,test,2484,POS-C016423,COc1cc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCC3)cc(OC)c1OC,[M+H]+,474235,474237,400.14787,89,20.0,COc1cc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCC3)cc(OC)c1OC,7 +pos,test,2485,POS-C016433,COc1cc(NC(=O)NC2CN(C3CCOCC3)C2)cc(OC)c1,[M+H]+,194680,194682,336.19178,13,15.0,COc1cc(NC(=O)NC2CN(C3CCOCC3)C2)cc(OC)c1,7 +pos,test,2486,POS-C016435,COc1cc(NC(=O)NCC2CCCO2)ncn1,[M+H]+,17630,17632,253.12952,51,20.0,COc1ncnc(NC(=O)NCC2CCCO2)c1,7 +pos,test,2487,POS-C016441,COc1cc(NC(=O)Nc2cccc(CNC(=O)O[C@H]3CCOC3)c2)ccc1-c1cnco1,[M+H]+,492361,492363,453.17686,93,20.0,COc1c(-c2cnco2)ccc(NC(=O)Nc2cccc(CNC(=O)O[C@H]3CCOC3)c2)c1,4 +pos,test,2488,POS-C016449,COc1cc(NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)cc(OC)c1,[M+H]+,241130,241132,358.08406,23,30.0,COc1cc(OC)cc(NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)c1,4 +pos,test,2489,POS-C016465,COc1cc(NC(C)CCCN)c2ncccc2c1,[M+H]+,108191,108193,260.17574,38,60.0,COc1cc(NC(C)CCCN)c2ncccc2c1,9 +pos,test,2490,POS-C016468,COc1cc(NC2CCN(C(=O)c3cccc(C)c3)CC2)ncn1,[M+H]+,225573,225575,327.18155,18,60.0,COc1cc(NC2CCN(C(=O)c3cccc(C)c3)CC2)ncn1,7 +pos,test,2491,POS-C016474,COc1cc(NS(=O)(=O)c2cc(-c3cnn4c(C)cc(C)nc34)ccc2OC)cc(OC)c1,[M+H]+,353973,353975,469.15402,28,20.0,COc1cc(NS(=O)(=O)c2c(OC)ccc(-c3c4nc(C)cc(C)n4nc3)c2)cc(OC)c1,7 +pos,test,2492,POS-C016482,COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl,[M+H]+,386672,386674,530.17202,11,20.0,COc1c(Cl)cc(Cl)c(Nc2c(C#N)cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)c1,9 +pos,test,2493,POS-C016493,COc1cc(Nc2ncnc3ccccc23)cc(OC)c1OC,[M+H]+,167728,167730,312.13427,25,45.0,COc1cc(Nc2ncnc3ccccc23)cc(OC)c1OC,7 +pos,test,2494,POS-C016501,COc1cc(O)c(C(C)=O)c(OC)c1,[M+H]+,3000,3002,197.08083,52,20.0,COc1cc(O)c(C(C)=O)c(OC)c1,7 +pos,test,2495,POS-C016513,COc1cc(O)c2c(=O)c(-c3ccc(OC4OC(COC5OCC(O)(CO)C5O)C(O)C(O)C4O)c(OC)c3)coc2c1,[M+H]+,399456,399458,609.1814,14,20.0,COc1cc(O)c2c(=O)c(-c3cc(OC)c(OC4OC(COC5OCC(O)(CO)C5O)C(O)C(O)C4O)cc3)coc2c1,4 +pos,test,2496,POS-C016517,COc1cc(O)c2c(=O)c(OC)c(-c3ccc(O)c(OC)c3)oc2c1,[M+H]+,205364,205366,345.09688,8,20.0,COc1cc(O)c2c(=O)c(OC)c(-c3cc(OC)c(O)cc3)oc2c1,4 +pos,test,2497,POS-C016528,COc1cc(O)c2c(=O)c(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(-c3ccc(O)cc3)oc2c1O,[M+H]+,334914,334916,463.12349,150,20.0,COc1c(O)c2c(c(O)c1)c(=O)c(O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)c(-c1ccc(O)cc1)o2,7 +pos,test,2498,POS-C016534,COc1cc(O)c2c(=O)c(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(-c3ccc(OC)c(O)c3)oc2c1,[M+H]+,403311,403313,639.19196,57,20.0,COc1cc(O)c2c(=O)c(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(-c3ccc(OC)c(O)c3)oc2c1,7 +pos,test,2499,POS-C016535,COc1cc(O)c2c(=O)c(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H]4O)[C@H](O)[C@H](O)[C@H]3O)c(-c3ccc(O)c(O)c3)oc2c1,[M+H]+,414090,414092,771.23422,16,15.0,COc1cc(O)c2c(=O)c(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H]4O)[C@H](O)[C@H](O)[C@H]3O)c(-c3cc(O)c(O)cc3)oc2c1,4 +pos,test,2500,POS-C016537,COc1cc(O)c2c(=O)c3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc(O)c3oc2c1,[M+H]+,283778,283780,437.10784,19,20.0,COc1cc(O)c2c(=O)c3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc(O)c3oc2c1,4 +pos,test,2501,POS-C016544,COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1,[M+H]+,117875,117877,269.08083,48,60.0,COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1,5 +pos,test,2502,POS-C016551,COc1cc(O)c2c(c1)O[C@H](c1ccc(O)cc1)CC2=O,[M+H]+,122069,122071,287.0914,14,60.0,COc1cc(O)c2C(=O)C[C@@H](c3ccc(O)cc3)Oc2c1,3 +pos,test,2503,POS-C016552,COc1cc(O)cc(C)c1C(=O)O[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O,[M+H]+,218161,218163,409.12416,4,15.0,COc1c(C(=O)O[C@@H]2[C@H](O)[C@@H](CO)O[C@H]2n2ccc(=O)[nH]c2=O)c(C)cc(O)c1,4 +pos,test,2504,POS-C016577,COc1cc(OC)c(C(=O)/C=C/c2ccc(OC)c(OC)c2)c(OC)c1,[M+H]+,288398,288400,359.14891,150,20.0,COc1cc(OC)c(C(=O)/C=C/c2cc(OC)c(OC)cc2)c(OC)c1,6 +pos,test,2505,POS-C016581,COc1cc(OC)c(C(=O)OC2CC(C)CC(C)C2)cc1OC,[M+H]+,235680,235682,323.1853,150,20.0,COc1c(OC)cc(C(=O)OC2CC(C)CC(C)C2)c(OC)c1,4 +pos,test,2506,POS-C016584,COc1cc(OC)c(C2N=C(N)Nc3nc4ccccc4n32)cc1OC,[M+H]+,529772,529774,354.15607,150,20.0,COc1c(OC)cc(C2N=C(N)Nc3nc4ccccc4n32)c(OC)c1,7 +pos,test,2507,POS-C016587,COc1cc(OC)c(NC(=O)C2CCCN(C(=O)c3cc(C)cc(C)c3)C2)cc1Cl,[M+H]+,356623,356625,431.17321,14,20.0,COc1cc(OC)c(NC(=O)C2CCCN(C(=O)c3cc(C)cc(C)c3)C2)cc1Cl,4 +pos,test,2508,POS-C016590,COc1cc(OC)c(NC(=O)Cc2cccs2)cc1Cl,[M+H]+,60641,60643,312.04557,126,20.0,COc1cc(OC)c(NC(=O)Cc2cccs2)cc1Cl,4 +pos,test,2509,POS-C016599,COc1cc(OC)c(OC)cc1CNCCCn1ccnc1,[M+H]+,150771,150773,306.18122,71,20.0,COc1cc(OC)c(OC)cc1CNCCCn1ccnc1,4 +pos,test,2510,POS-C016608,COc1cc(OC)c2c(=O)cc(-c3ccc(O)c(O)c3)oc2c1,[M+H]+,160661,160663,315.08631,33,60.0,COc1cc(OC)c2c(=O)cc(-c3ccc(O)c(O)c3)oc2c1,5 +pos,test,2511,POS-C016617,COc1cc(OC)c2c(=O)oc(CC(O)C(Cl)Cl)cc2c1,[M+H]+,60361,60363,333.02911,57,45.0,COc1cc(OC)c2c(=O)oc(CC(O)C(Cl)Cl)cc2c1,7 +pos,test,2512,POS-C016638,COc1cc(OC)cc(C(=O)N2CC3(CC(c4ccccc4)C3)C2)c1,[M+H]+,316592,316594,338.17507,35,60.0,COc1cc(OC)cc(C(=O)N2CC3(CC(c4ccccc4)C3)C2)c1,7 +pos,test,2513,POS-C016639,COc1cc(OC)cc(C(=O)N2CCC(Nc3ccccc3)C2)c1,[M+H]+,259062,259064,327.17032,20,20.0,COc1cc(OC)cc(C(=O)N2CCC(Nc3ccccc3)C2)c1,7 +pos,test,2514,POS-C016640,COc1cc(OC)cc(C(=O)N2CCC(Oc3ccsc3)CC2)c1,[M+H]+,223092,223094,348.1264,25,60.0,COc1cc(OC)cc(C(=O)N2CCC(Oc3ccsc3)CC2)c1,4 +pos,test,2515,POS-C016642,COc1cc(OC)cc(C(=O)N2CCCC3(C2)Nc2cccnc2N=C3NC2CCCC2)c1,[M+H]+,380884,380886,450.24997,6,20.0,COc1cc(OC)cc(C(=O)N2CCCC3(C2)Nc2cccnc2N=C3NC2CCCC2)c1,7 +pos,test,2516,POS-C016646,COc1cc(OC)cc(C(=O)N2C[C@H]3C[C@@H]2CC3NS(=O)(=O)c2cccs2)c1,[M+H]+,259442,259444,423.10429,71,20.0,COc1cc(OC)cc(C(=O)N2C[C@H]3C[C@@H]2CC3NS(=O)(=O)c2cccs2)c1,7 +pos,test,2517,POS-C016647,COc1cc(OC)cc(C(=O)NC(Cn2nccn2)C(C)C)c1,[M+H]+,149457,149459,319.17647,39,60.0,COc1cc(OC)cc(C(=O)NC(Cn2nccn2)C(C)C)c1,7 +pos,test,2518,POS-C016672,COc1cc(OC)cc(C(=O)Nc2cccc3cccnc23)c1,[M+H]+,204248,204250,309.12337,19,30.0,COc1cc(OC)cc(C(=O)Nc2cccc3cccnc23)c1,4 +pos,test,2519,POS-C016676,COc1cc(OC)cc(C(C(=O)O)N2CCCC(c3nc(C)no3)C2)c1,[M+H]+,475850,475852,362.17105,8,20.0,COc1cc(C(C(=O)O)N2CCCC(c3nc(C)no3)C2)cc(OC)c1,7 +pos,test,2520,POS-C016679,COc1cc(OC)cc(C(NCc2cnn(C(C)(C)C)c2)c2nccn2C)c1,[M+H]+,325335,325337,384.2394,150,20.0,COc1cc(C(NCc2cn(C(C)(C)C)nc2)c2nccn2C)cc(OC)c1,7 +pos,test,2521,POS-C016685,COc1cc(OC)cc(N2CCN(C(=O)Nc3nc4cc(F)ccc4nc3OC)CC2)c1,[M+H]+,545368,545370,442.18851,3,15.0,COc1cc(OC)cc(N2CCN(C(=O)Nc3c(OC)nc4ccc(F)cc4n3)CC2)c1,5 +pos,test,2522,POS-C016686,COc1cc(OC)nc(N2CCN(c3cccc(C)c3)CC2)n1,[M+H]+,188041,188043,315.18155,90,20.0,COc1cc(OC)nc(N2CCN(c3cccc(C)c3)CC2)n1,12 +pos,test,2523,POS-C016687,COc1cc(OC)nc(N2CCN(c3cnsn3)CC2)n1,[M+H]+,29916,29918,309.11282,78,60.0,COc1cc(OC)nc(N2CCN(c3cnsn3)CC2)n1,7 +pos,test,2524,POS-C016688,COc1cc(OC)nc(N2CCN(c3nc4ccccc4o3)CC2)n1,[M+H]+,468742,468744,342.15607,78,20.0,COc1cc(OC)nc(N2CCN(c3nc4ccccc4o3)CC2)n1,7 +pos,test,2525,POS-C016695,COc1cc(OC2C(C)(C)C(N)C2(C)C)ccc1C#N,[M+H]+,463901,463903,275.1754,108,60.0,COc1cc(OC2C(C)(C)C(N)C2(C)C)ccc1C#N,7 +pos,test,2526,POS-C016698,COc1cc(OC2OC(COC3OCC(O)(CO)C3O)C(O)C(O)C2O)c2c(-c3ccc(O)c(O)c3)cc(=O)oc2c1,[M+H]+,393592,393594,595.16575,7,20.0,COc1cc(OC2OC(COC3OCC(O)(CO)C3O)C(O)C(O)C2O)c2c(-c3cc(O)c(O)cc3)cc(=O)oc2c1,7 +pos,test,2527,POS-C016711,COc1cc(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c2c(c1)cc(O)c1c(=O)cc(C)oc12,[M+H]+,394931,394933,597.1814,24,60.0,COc1cc(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c2c(c1)cc(O)c1c(=O)cc(C)oc12,7 +pos,test,2528,POS-C016715,COc1cc(Oc2ccnc3cc(OC)c(OC)cc23)ccc1NC(=O)NC(C)c1nccs1,[M+H]+,365795,365797,481.15402,85,20.0,COc1c(NC(=O)NC(C)c2nccs2)ccc(Oc2c3cc(OC)c(OC)cc3ncc2)c1,7 +pos,test,2529,POS-C016716,COc1cc(S(=O)(=O)N(C)C2CCCCC2)c(OC)cc1Cl,[M+H]+,514690,514692,348.10308,7,20.0,COc1cc(S(=O)(=O)N(C)C2CCCCC2)c(OC)cc1Cl,4 +pos,test,2530,POS-C016717,COc1cc(S(=O)(=O)N2CCCN(S(=O)(=O)c3cc(OC)c(C)cc3C)CC2)c(C)cc1C,[M+H]+,360088,360090,497.17746,19,20.0,COc1cc(S(=O)(=O)N2CCCN(S(=O)(=O)c3c(C)cc(C)c(OC)c3)CC2)c(C)cc1C,4 +pos,test,2531,POS-C016722,COc1cc(S(=O)(=O)Nc2ccccc2N(C)C)sn1,[M+H]+,27801,27803,314.06276,90,20.0,COc1nsc(S(=O)(=O)Nc2ccccc2N(C)C)c1,7 +pos,test,2532,POS-C016725,COc1cc(S(=O)(=O)n2ccc(C)n2)ccc1Br,[M+H]+,11078,11080,330.97465,109,20.0,COc1c(Br)ccc(S(=O)(=O)n2ccc(C)n2)c1,4 +pos,test,2533,POS-C016733,COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](c6cccs6)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O,[M+H]+,410457,410459,657.16364,17,20.0,COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](c6cccs6)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O,8 +pos,test,2534,POS-C016736,COc1cc([C@H]2O[C@H](c3cc(OC)c4c(c3)OCO4)[C@H](C)[C@H]2C)cc(OC)c1OC,[M+H]+,358453,358455,417.19078,32,20.0,COc1cc([C@H]2O[C@H](c3cc4c(OCO4)c(OC)c3)[C@H](C)[C@H]2C)cc(OC)c1OC,4 +pos,test,2535,POS-C016740,COc1cc([N+](=O)[O-])ccc1S(=O)(=O)N1C[C@@H](CN2CCN(c3ccccn3)CC2)[C@H](c2cccc(F)c2)C1,[M+H]+,393144,393146,556.20244,7,20.0,COc1c(S(=O)(=O)N2C[C@@H](CN3CCN(c4ccccn4)CC3)[C@H](c3cc(F)ccc3)C2)ccc([N+](=O)[O-])c1,4 +pos,test,2536,POS-C016745,COc1cc2c(-c3ccccc3)c(C)oc2cc1/C=N/NC(N)=S,[M+H]+,207139,207141,340.11142,60,30.0,COc1cc2c(cc1/C=N/NC(N)=S)oc(C)c2-c1ccccc1,4 +pos,test,2537,POS-C016751,COc1cc2c(=O)c(-c3ccc4c(c3)OCO4)coc2cc1O[C@@H]1O[C@H](CO[C@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,[M+H]+,398944,398946,607.16575,28,60.0,COc1c(O[C@@H]2O[C@H](CO[C@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc2occ(-c3cc4c(cc3)OCO4)c(=O)c2c1,7 +pos,test,2538,POS-C016755,COc1cc2c(C)c(CC(=O)N3CCOCC3)c(=O)oc2c(C=O)c1O,[M+H]+,215874,215876,362.12343,22,20.0,COc1c(O)c(C=O)c2oc(=O)c(CC(=O)N3CCOCC3)c(C)c2c1,4 +pos,test,2539,POS-C016766,COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1O,[M+H]+,81932,81934,364.00914,9,20.0,COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1O,5 +pos,test,2540,POS-C016770,COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)ncnc2cc1OCCCN1CCOCC1,[M+H]+,402697,402699,514.24488,10,20.0,COc1c(OCCCN2CCOCC2)cc2ncnc(Nc3ccc(NC(=O)c4ccccc4)cc3)c2c1,4 +pos,test,2541,POS-C016772,COc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)ccnc2cc1OCCCN1CCOCC1,[M+H]+,413735,413737,633.25192,39,20.0,COc1cc2c(Oc3c(F)cc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)ccnc2cc1OCCCN1CCOCC1,4 +pos,test,2542,POS-C016777,COc1cc2c(c(O)c1OC)c(=O)c1cccc(O)c1n2C,[M+H]+,125292,125294,302.1023,51,60.0,COc1c(OC)c(O)c2c(=O)c3c(c(O)ccc3)n(C)c2c1,4 +pos,test,2543,POS-C016783,COc1cc2c(c(OC)c1OC)-c1c(cc(OC)c(OC)c1OC)C[C@H](C)[C@H](C)C2,[M+H]+,371482,371484,417.22717,4,30.0,COc1c(OC)c(OC)c2c(c1)C[C@@H](C)[C@@H](C)Cc1cc(OC)c(OC)c(OC)c1-2,15 +pos,test,2544,POS-C016795,COc1cc2c(c3oc(=O)c4c(c13)CCC4=O)[C@@H]1C=CO[C@@H]1O2,[M+H]+,157103,157105,313.07066,34,45.0,COc1c2c3c(C(=O)CC3)c(=O)oc2c2c(c1)O[C@H]1OC=C[C@@H]21,7 +pos,test,2545,POS-C016801,COc1cc2c(cc1C(C)=O)C=CC(C)(C)O2,[M+H]+,67699,67701,233.11722,80,45.0,COc1c(C(C)=O)cc2C=CC(C)(C)Oc2c1,7 +pos,test,2546,POS-C016822,COc1cc2c(cc1O)C[C@@H]1NCCc3cc(O)c(OC)c-2c31,[M+H]+,215749,215751,314.13868,16,15.0,COc1cc2c(cc1O)C[C@@H]1NCCc3cc(O)c(OC)c-2c31,4 +pos,test,2547,POS-C016830,COc1cc2c(cc1OC)-c1[nH]nc(Nc3cccc(F)c3)c1C2,[M+H]+,472156,472158,326.12993,150,60.0,COc1c(OC)cc2c(c1)Cc1c-2[nH]nc1Nc1cc(F)ccc1,15 +pos,test,2548,POS-C016832,COc1cc2c(cc1OC)-c1c3c(cc4c1[C@@H](C2)N(C)CC4)OCO3,[M+H]+,285946,285948,340.15433,25,30.0,COc1cc2c(cc1OC)-c1c3c(cc4c1[C@@H](C2)N(C)CC4)OCO3,7 +pos,test,2549,POS-C016834,COc1cc2c(cc1OC)-c1cc3nc4ccccc4nc3n1C(C)(C)C2,[M+H]+,544951,544953,360.17065,7,20.0,COc1c(OC)cc2c(c1)CC(C)(C)n1c-2cc2nc3ccccc3nc21,5 +pos,test,2550,POS-C016835,COc1cc2c(cc1OC)/C(=N/NC(=O)Cc1cccc3ccccc13)CCC2,[M+H]+,365379,365381,389.18597,19,20.0,COc1cc2c(cc1OC)/C(=N/NC(=O)Cc1cccc3ccccc13)CCC2,4 +pos,test,2551,POS-C016843,COc1cc2c(cc1OC)C(CC(=O)O)N(Cc1cn(C)nc1C)CC2,[M+H]+,267251,267253,360.19178,19,20.0,COc1c(OC)cc2c(c1)CCN(Cc1cn(C)nc1C)C2CC(=O)O,7 +pos,test,2552,POS-C016847,COc1cc2c(cc1OC)C(NC(=O)c1n[nH]c3c1CCC3)CC2,[M+H]+,221344,221346,328.16557,58,60.0,COc1cc2c(cc1OC)C(NC(=O)c1n[nH]c3c1CCC3)CC2,4 +pos,test,2553,POS-C016851,COc1cc2c(cc1OC)C(c1ccc(F)cc1)N(C(=O)NC(C)C(=O)NCc1ccccn1)CC2,[M+H]+,392630,392632,493.22456,59,60.0,COc1c(OC)cc2c(c1)CCN(C(=O)NC(C)C(=O)NCc1ccccn1)C2c1ccc(F)cc1,7 +pos,test,2554,POS-C016856,COc1cc2c(cc1OC)C1C(CC(C)C)C(=O)CCN1CC2,[M+H]+,270921,270923,318.20637,5,45.0,COc1cc2c(cc1OC)C1C(CC(C)C)C(=O)CCN1CC2,6 +pos,test,2555,POS-C016858,COc1cc2c(cc1OC)C1CC(c3ccccc3)CCN1CC2,[M+H]+,542986,542988,324.19581,64,60.0,COc1cc2c(cc1OC)C1CC(c3ccccc3)CCN1CC2,7 +pos,test,2556,POS-C016860,COc1cc2c(cc1OC)C1Cc3ccc(OC)c(OC)c3CN1CC2,[M+H]+,321036,321038,356.18563,8,20.0,COc1c(OC)cc2c(c1)CCN1Cc3c(ccc(OC)c3OC)CC21,23 +pos,test,2557,POS-C016868,COc1cc2c(cc1OC)CCN(Cc1cnn(C(C)C)c1)CC2,[M+H]+,270037,270039,330.2176,10,60.0,COc1c(OC)cc2CCN(Cc3cn(C(C)C)nc3)CCc2c1,7 +pos,test,2558,POS-C016870,COc1cc2c(cc1OC)CN(C(=O)CCc1c[nH]c3ccccc13)C(C(=O)O)C2,[M+H]+,353611,353613,409.1758,150,20.0,COc1c(OC)cc2CN(C(=O)CCc3c[nH]c4ccccc34)C(C(=O)O)Cc2c1,4 +pos,test,2559,POS-C016871,COc1cc2c(cc1OC)CN(C(=O)CSc1nc(C)cc(C(F)(F)F)c1C#N)CC2,[M+H]+,308029,308031,452.12502,26,30.0,COc1c(OC)cc2CN(C(=O)CSc3nc(C)cc(C(F)(F)F)c3C#N)CCc2c1,4 +pos,test,2560,POS-C016875,COc1cc2c(cc1OC)CN(C(=O)[C@@H](NCc1ccncc1)C(C)(C)C)CC2,[M+H]+,359601,359603,398.24382,15,30.0,COc1c(OC)cc2CN(C(=O)[C@@H](NCc3ccncc3)C(C)(C)C)CCc2c1,4 +pos,test,2561,POS-C016879,COc1cc2c(cc1OC)CN(C(=O)c1nc(C)cc(C)n1)CC2,[M+H]+,221391,221393,328.16557,13,20.0,COc1cc2c(cc1OC)CN(C(=O)c1nc(C)cc(C)n1)CC2,4 +pos,test,2562,POS-C016880,COc1cc2c(cc1OC)CN(C(C)c1ccc(C(=O)O)o1)CC2,[M+H]+,223140,223142,332.14925,20,20.0,COc1c(OC)cc2CN(C(C)c3ccc(C(=O)O)o3)CCc2c1,4 +pos,test,2563,POS-C016882,COc1cc2c(cc1OC)CN(CCc1ccc(-n3nnc(-c4cc(OC)c(OC)cc4NC(=O)c4cc(=O)c5ccccc5o4)n3)cc1)CC2,[M+H]+,417684,417686,689.27182,6,20.0,COc1c(OC)cc2CN(CCc3ccc(-n4nnc(-c5cc(OC)c(OC)cc5NC(=O)c5cc(=O)c6ccccc6o5)n4)cc3)CCc2c1,1 +pos,test,2564,POS-C016885,COc1cc2c(cc1OC)CN(Cc1cc(F)cc(F)c1)CC2,[M+H]+,212885,212887,320.14566,129,20.0,COc1cc2c(cc1OC)CN(Cc1cc(F)cc(F)c1)CC2,7 +pos,test,2565,POS-C016899,COc1cc2c(cc1OC)CN(c1ncnc3c1CCCC3)CC2,[M+H]+,480498,480500,326.1863,10,20.0,COc1cc2c(cc1OC)CN(c1ncnc3c1CCCC3)CC2,8 +pos,test,2566,POS-C016900,COc1cc2c(cc1OC)N1C(=O)C[C@@]34C=CC[N@+]5([O-])CC[C@H]2[C@H](CC3)[C@@]145,[M+H]+,317787,317789,369.18088,24,45.0,COc1c(OC)cc2c(c1)[C@H]1CC[N@@+]3([O-])CC=C[C@]45CC[C@@H]1[C@@]43N2C(=O)C5,7 +pos,test,2567,POS-C016906,COc1cc2c(cc1OC)[C@@H]1C(=O)c3ccc4c(c3O[C@@H]1CO2)C[C@H](C(C)C)O4,[M+H]+,354308,354310,397.16456,42,45.0,COc1cc2c(cc1OC)[C@@H]1C(=O)c3ccc4c(c3O[C@@H]1CO2)C[C@H](C(C)C)O4,7 +pos,test,2568,POS-C016907,COc1cc2c(cc1OC)[C@@H]1Cc3ccc(OC)c(OC)c3CN1CC2,[M+H]+,321048,321050,356.18563,46,45.0,COc1c(OC)cc2c(c1)CCN1Cc3c(ccc(OC)c3OC)C[C@@H]21,15 +pos,test,2569,POS-C016910,COc1cc2c(cc1OC)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43,[M+H]+,355852,355854,395.19653,150,20.0,COc1c(OC)cc2c(c1)N1C(=O)C[C@@H]3OCC=C4CN5CC[C@]26[C@@H]5C[C@@H]4[C@@H]3[C@H]16,5 +pos,test,2570,POS-C016915,COc1cc2c(cc1OC)[C@H]1[C@@H](C)c3ccc(OC)c(OC)c3CN1CC2,[M+H]+,342718,342720,370.20128,99,60.0,COc1c(OC)cc2c(c1)CCN1Cc3c(ccc(OC)c3OC)[C@H](C)[C@H]21,7 +pos,test,2571,POS-C016922,COc1cc2c3c(c1OC)Oc1ccc(cc1)C[C@@H]1c4c(cc(OC)c(OC)c4Oc4ccc(cc4)C[C@H]3N(C)CC2)CCN1C,[M+H]+,417825,417827,623.31156,31,45.0,COc1cc2c3c(c1OC)Oc1ccc(cc1)C[C@@H]1c4c(cc(OC)c(OC)c4Oc4ccc(cc4)C[C@H]3N(C)CC2)CCN1C,3 +pos,test,2572,POS-C016927,COc1cc2cc(C(=O)NCCn3cccc3)[nH]c2cc1OC,[M+H]+,175764,175766,314.14992,51,20.0,COc1cc2cc(C(=O)NCCn3cccc3)[nH]c2cc1OC,4 +pos,test,2573,POS-C016928,COc1cc2cc(C(=O)N[C@H](C(=O)O)c3ccccc3)[nH]c2c(OC)c1OC,[M+H]+,282714,282716,385.13941,150,20.0,COc1c(OC)c(OC)c2[nH]c(C(=O)N[C@H](C(=O)O)c3ccccc3)cc2c1,4 +pos,test,2574,POS-C016931,COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](O)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2,[M+H]+,400451,400453,565.23112,150,20.0,COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](O)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2,4 +pos,test,2575,POS-C016940,COc1cc2ccc(=O)oc2c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O,[M+H]+,136221,136223,371.09727,10,60.0,COc1c(O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2oc(=O)ccc2c1,4 +pos,test,2576,POS-C016942,COc1cc2ccc(=O)oc2cc1O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,[M+H]+,322454,322456,487.14462,9,60.0,COc1cc2ccc(=O)oc2cc1O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,4 +pos,test,2577,POS-C016949,COc1cc2ccccc2cc1C(=O)Nc1ccc(Cl)cn1,[M+H]+,157368,157370,313.07383,14,60.0,COc1cc2ccccc2cc1C(=O)Nc1ccc(Cl)cn1,7 +pos,test,2578,POS-C016955,COc1cc2nc(C(=O)N3CCCCC3)cc(Nc3ccc(F)c(F)c3)c2cc1OC,[M+H]+,351978,351980,428.17802,93,20.0,COc1cc2nc(C(=O)N3CCCCC3)cc(Nc3ccc(F)c(F)c3)c2cc1OC,4 +pos,test,2579,POS-C016956,COc1cc2nc(C)nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)c2cc1O[C@H]1CCOC1,[M+H]+,354514,354516,463.19515,39,45.0,COc1c(O[C@H]2CCOC2)cc2c(N[C@H](C)c3cc(C(F)(F)F)cc(N)c3)nc(C)nc2c1,7 +pos,test,2580,POS-C016967,COc1cc2nc(N3CCN(C(=O)[C@H]4CCCO4)CC3)nc(N)c2cc1OC,[M+H]+,267790,267792,388.19793,6,20.0,COc1c(OC)cc2c(N)nc(N3CCN(C(=O)[C@H]4CCCO4)CC3)nc2c1,15 +pos,test,2581,POS-C016968,COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC,[M+H]+,257426,257428,384.16663,39,45.0,COc1c(OC)cc2c(N)nc(N3CCN(C(=O)c4ccco4)CC3)nc2c1,15 +pos,test,2582,POS-C016971,COc1cc2nc(O)c3c(C)nc(C)c(C(=O)O)c3c2cc1OC,[M+H]+,164875,164877,329.1132,11,20.0,COc1cc2nc(O)c3c(C)nc(C)c(C(=O)O)c3c2cc1OC,12 +pos,test,2583,POS-C016972,COc1cc2ncc(-c3ccccc3)nc2cc1OC,[M+H]+,461533,461535,267.1128,44,60.0,COc1c(OC)cc2nc(-c3ccccc3)cnc2c1,6 +pos,test,2584,POS-C016979,COc1cc2nccc(Oc3ccc(NC(=O)Cc4ccc(Cl)c(C(F)(F)F)c4)cc3)c2cc1OC,[M+H]+,383281,383283,517.11365,150,20.0,COc1cc2nccc(Oc3ccc(NC(=O)Cc4cc(C(F)(F)F)c(Cl)cc4)cc3)c2cc1OC,18 +pos,test,2585,POS-C017001,COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCN1CC2(CC2)C2(C1)OCCO2,[M+H]+,376954,376956,501.16994,17,30.0,COc1c(OCCN2CC3(CC3)C3(C2)OCCO3)cc2c(Nc3cc(Cl)c(F)cc3)ncnc2c1,7 +pos,test,2586,POS-C017008,COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC(=O)N1CCN(C)C[C@H]1C,[M+H]+,335286,335288,460.15462,5,15.0,COc1c(OC(=O)N2CCN(C)C[C@H]2C)cc2c(Nc3c(F)c(Cl)ccc3)ncnc2c1,4 +pos,test,2587,POS-C017014,COc1cc2oc(-c3ccc(O)c(O)c3)c(OC)c(=O)c2c(O)c1OC,[M+H]+,205479,205481,361.09179,11,20.0,COc1cc2oc(-c3ccc(O)c(O)c3)c(OC)c(=O)c2c(O)c1OC,7 +pos,test,2588,POS-C017033,COc1cc2oc(=O)ccc2cc1C(OC(=O)C=C(C)C)C(O)C(C)(C)O,[M+H]+,294127,294129,377.15948,10,45.0,COc1c(C(OC(=O)C=C(C)C)C(O)C(C)(C)O)cc2ccc(=O)oc2c1,3 +pos,test,2589,POS-C017039,COc1cc2sc(NC(=O)c3ccco3)nc2cc1Cl,[M+H]+,54724,54726,309.00952,18,20.0,COc1cc2sc(NC(=O)c3ccco3)nc2cc1Cl,4 +pos,test,2590,POS-C017049,COc1ccc(-c2c(C(=O)N3CCCC3)nc3ccccn23)cc1,[M+H]+,249248,249250,322.155,21,60.0,COc1ccc(-c2c(C(=O)N3CCCC3)nc3ccccn23)cc1,7 +pos,test,2591,POS-C017053,COc1ccc(-c2c(C)noc2NC(C)=O)cc1S(=O)(=O)N(C)c1ccc(C)cc1,[M+H]+,316023,316025,430.14312,29,20.0,COc1ccc(-c2c(C)noc2NC(C)=O)cc1S(=O)(=O)N(C)c1ccc(C)cc1,4 +pos,test,2592,POS-C017064,COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O)cc3o2)cc1OC,[M+H]+,205333,205335,345.09688,60,20.0,COc1c(OC)cc(-c2cc(=O)c3c(cc(O)c(OC)c3O)o2)cc1,14 +pos,test,2593,POS-C017073,COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1,[M+H]+,403254,403256,623.19705,9,20.0,COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1,4 +pos,test,2594,POS-C017083,COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)cc3o2)cc1O,[M+H]+,399498,399500,609.1814,13,30.0,COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)cc3o2)cc1O,7 +pos,test,2595,POS-C017086,COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1,[M+H]+,399367,399369,593.18648,14,60.0,COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1,7 +pos,test,2596,POS-C017087,COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1O,[M+H]+,399392,399394,609.1814,5,60.0,COc1c(O)cc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1,12 +pos,test,2597,POS-C017092,COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)cc1OC,[M+H]+,482449,482451,373.12818,7,20.0,COc1c(OC)cc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)cc1,7 +pos,test,2598,POS-C017123,COc1ccc(-c2cc3c4nnc(CCC(=O)NCc5ccccc5C(F)(F)F)n4ccn3n2)cc1,[M+H]+,373918,373920,495.17508,8,60.0,COc1ccc(-c2cc3c4nnc(CCC(=O)NCc5ccccc5C(F)(F)F)n4ccn3n2)cc1,4 +pos,test,2599,POS-C017141,COc1ccc(-c2ccc(=O)n(CCNC(=O)COc3cc(C)c(Cl)c(C)c3)n2)cc1,[M+H]+,353177,353179,442.15281,150,20.0,COc1ccc(-c2ccc(=O)n(CCNC(=O)COc3cc(C)c(Cl)c(C)c3)n2)cc1,4 +pos,test,2600,POS-C017143,COc1ccc(-c2ccc(=O)n(CCNC(=O)c3c(F)cccc3F)n2)cc1,[M+H]+,276288,276290,386.13107,15,30.0,COc1ccc(-c2ccc(=O)n(CCNC(=O)c3c(F)cccc3F)n2)cc1,7 +pos,test,2601,POS-C017150,COc1ccc(-c2ccc(CNn3cnnc3)o2)cc1Cl,[M+H]+,59045,59047,305.07998,20,15.0,COc1ccc(-c2ccc(CNn3cnnc3)o2)cc1Cl,7 +pos,test,2602,POS-C017161,COc1ccc(-c2cccc(F)c2NCCCn2cnc(C)c2)cc1OC,[M+H]+,317192,317194,370.19253,4,20.0,COc1c(OC)cc(-c2c(NCCCn3cnc(C)c3)c(F)ccc2)cc1,7 +pos,test,2603,POS-C017177,COc1ccc(-c2cnc(N)nc2-c2ccc(OCc3ccccc3)cc2O)cc1OC,[M+H]+,375118,375120,430.17613,47,45.0,COc1c(OC)cc(-c2cnc(N)nc2-c2c(O)cc(OCc3ccccc3)cc2)cc1,7 +pos,test,2604,POS-C017178,COc1ccc(-c2cnc(S(=O)(=O)CC(=O)Nc3cccc(Cl)c3)n2C)cc1,[M+H]+,478386,478388,420.07793,13,20.0,COc1ccc(-c2cnc(S(=O)(=O)CC(=O)Nc3cc(Cl)ccc3)n2C)cc1,4 +pos,test,2605,POS-C017195,COc1ccc(-c2coc3cc(O)ccc3c2=O)cc1,[M+H]+,117886,117888,269.08083,54,60.0,COc1ccc(-c2coc3c(ccc(O)c3)c2=O)cc1,4 +pos,test,2606,POS-C017214,COc1ccc(-c2csc(Nc3cccc(C)c3C)n2)cc1,[M+H]+,211141,211143,311.12126,150,20.0,COc1ccc(-c2csc(Nc3cccc(C)c3C)n2)cc1,5 +pos,test,2607,POS-C017216,COc1ccc(-c2csc3nc(CNc4ccccc4C)[nH]c(=O)c23)cc1,[M+H]+,307158,307160,378.12707,30,30.0,COc1ccc(-c2csc3c2c(=O)[nH]c(CNc2ccccc2C)n3)cc1,7 +pos,test,2608,POS-C017217,COc1ccc(-c2csc3ncnc(N4CCOCC5(CCOCC5)C4)c23)cc1,[M+H]+,339563,339565,412.16894,5,20.0,COc1ccc(-c2csc3ncnc(N4CCOCC5(CCOCC5)C4)c23)cc1,5 +pos,test,2609,POS-C017222,COc1ccc(-c2nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n(Cc3ccc(C(N)=O)cc3)c2-c2ccc(OC)cc2)cc1,[M+H]+,412253,412255,626.18729,3,20.0,COc1ccc(-c2c(-c3ccc(OC)cc3)n(Cc3ccc(C(N)=O)cc3)c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)cc1,7 +pos,test,2610,POS-C017228,COc1ccc(-c2nc(C)c(CCNC(=O)c3cccc(Cl)c3)s2)cc1OC,[M+H]+,310154,310156,417.10342,24,45.0,COc1ccc(-c2nc(C)c(CCNC(=O)c3cccc(Cl)c3)s2)cc1OC,7 +pos,test,2611,POS-C017230,COc1ccc(-c2nc(C)c3c(N)c(C(=O)NC4CCCCC4)sc3n2)cc1,[M+H]+,542661,542663,397.16927,6,20.0,COc1ccc(-c2nc(C)c3c(N)c(C(=O)NC4CCCCC4)sc3n2)cc1,4 +pos,test,2612,POS-C017241,COc1ccc(-c2nc(CNC(=O)c3ccc(-c4noc(C(C)C)n4)cc3)no2)cc1,[M+H]+,333081,333083,420.16663,43,60.0,COc1ccc(-c2nc(CNC(=O)c3ccc(-c4noc(C(C)C)n4)cc3)no2)cc1,7 +pos,test,2613,POS-C017244,COc1ccc(-c2nc(N)n(C(=O)c3ccccc3Cl)n2)cc1,[M+H]+,118795,118797,329.07998,8,20.0,COc1ccc(-c2nc(N)n(C(=O)c3ccccc3Cl)n2)cc1,7 +pos,test,2614,POS-C017249,COc1ccc(-c2nc(NC(=O)CS(=O)(=O)c3ccc(C)cc3)sc2C)cc1,[M+H]+,482423,482425,417.09373,57,20.0,COc1ccc(-c2nc(NC(=O)CS(=O)(=O)c3ccc(C)cc3)sc2C)cc1,7 +pos,test,2615,POS-C017250,COc1ccc(-c2nc(NC(=O)CSc3ccccc3)sc2CCC(=O)O)cc1,[M+H]+,308816,308818,429.09373,10,60.0,COc1ccc(-c2nc(NC(=O)CSc3ccccc3)sc2CCC(=O)O)cc1,6 +pos,test,2616,POS-C017253,COc1ccc(-c2nc3c(=O)n(C)c4ccccc4c3o2)cc1,[M+H]+,200343,200345,307.10772,14,60.0,COc1ccc(-c2nc3c(=O)n(C)c4ccccc4c3o2)cc1,3 +pos,test,2617,POS-C017261,COc1ccc(-c2nc3cnccn3c2NCCC(=O)N2CCC3(CC2)OCCO3)cc1,[M+H]+,492976,492978,438.21358,53,60.0,COc1ccc(-c2nc3cnccn3c2NCCC(=O)N2CCC3(CC2)OCCO3)cc1,7 +pos,test,2618,POS-C017283,COc1ccc(-c2nnc(CC(=O)N3CCOCC3)o2)cc1,[M+H]+,96986,96988,304.12918,81,20.0,COc1ccc(-c2nnc(CC(=O)N3CCOCC3)o2)cc1,7 +pos,test,2619,POS-C017300,COc1ccc(-c2nnc3sc(-c4cnoc4C)nn23)cc1,[M+H]+,508936,508938,314.07062,68,20.0,COc1ccc(-c2nnc3sc(-c4cnoc4C)nn23)cc1,7 +pos,test,2620,POS-C017304,COc1ccc(-c2noc(-c3cc4ccccc4c(=O)n3C)n2)cn1,[M+H]+,200725,200727,335.11387,7,20.0,COc1ncc(-c2noc(-c3cc4ccccc4c(=O)n3C)n2)cc1,4 +pos,test,2621,POS-C017317,COc1ccc(-c2noc(CC(=O)O)c2-c2ccc(OC)cc2)cc1,[M+H]+,244494,244496,340.11795,15,30.0,COc1ccc(-c2noc(CC(=O)O)c2-c2ccc(OC)cc2)cc1,7 +pos,test,2622,POS-C017323,COc1ccc(-c2noc(N3CCC(C(=O)NCCN4CCOCC4)CC3)n2)cc1OC,[M+H]+,345920,345922,446.2398,14,30.0,COc1ccc(-c2noc(N3CCC(C(=O)NCCN4CCOCC4)CC3)n2)cc1OC,7 +pos,test,2623,POS-C017329,COc1ccc(-c2oc3c(CC=C(C)C)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1,[M+H]+,412863,412865,677.244,7,15.0,COc1ccc(-c2c(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(=O)c3c(o2)c(CC=C(C)C)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc3O)cc1,4 +pos,test,2624,POS-C017343,COc1ccc(-c2oc3cc(OC)c(OC)c(O)c3c(=O)c2OC)cc1OC,[M+H]+,538621,538623,389.12309,91,60.0,COc1ccc(-c2oc3cc(OC)c(OC)c(O)c3c(=O)c2OC)cc1OC,7 +pos,test,2625,POS-C017347,COc1ccc(-c2oc3cc(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,[M+H]+,399467,399469,609.1814,34,60.0,COc1ccc(-c2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(=O)c3c(O)cc(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)cc3o2)cc1,7 +pos,test,2626,POS-C017349,COc1ccc(-c2oc3cc4c(c(OC)c3c(=O)c2OC)OCO4)cc1,[M+H]+,242322,242324,357.09688,88,20.0,COc1ccc(-c2c(OC)c(=O)c3c(OC)c4c(cc3o2)OCO4)cc1,7 +pos,test,2627,POS-C017350,COc1ccc(-c2ocnc2C(=O)NCC2CCN(CC(F)(F)F)C2)cc1,[M+H]+,216579,216581,384.15295,25,60.0,COc1ccc(-c2c(C(=O)NCC3CCN(CC(F)(F)F)C3)nco2)cc1,7 +pos,test,2628,POS-C017351,COc1ccc(-c2sc(NC(=O)C3CCCC3)nc2C)cc1S(=O)(=O)Nc1ccc(O)cc1,[M+H]+,492449,492451,488.13084,28,60.0,COc1c(S(=O)(=O)Nc2ccc(O)cc2)cc(-c2c(C)nc(NC(=O)C3CCCC3)s2)cc1,4 +pos,test,2629,POS-C017357,COc1ccc(-n2c(C)nc3ccc(NC(=O)Nc4cc(F)ccc4F)cc3c2=O)cc1,[M+H]+,348066,348068,437.14197,4,20.0,COc1ccc(-n2c(C)nc3c(cc(NC(=O)Nc4c(F)ccc(F)c4)cc3)c2=O)cc1,7 +pos,test,2630,POS-C017375,COc1ccc(-n2cnc3nc4c(c(-c5ccccc5)c32)CCC4)cc1,[M+H]+,330379,330381,342.16009,4,60.0,COc1ccc(-n2cnc3nc4c(CCC4)c(-c4ccccc4)c32)cc1,3 +pos,test,2631,POS-C017376,COc1ccc(-n2nc(-c3ccc4c(c3)CCC(C)(C)O4)cc2CC#N)cc1,[M+H]+,547003,547005,374.1863,69,45.0,COc1ccc(-n2nc(-c3cc4c(cc3)OC(C)(C)CC4)cc2CC#N)cc1,7 +pos,test,2632,POS-C017377,COc1ccc(-n2nc(C(=O)O)cc2C)cc1,[M+H]+,24381,24383,233.09207,150,20.0,COc1ccc(-n2nc(C(=O)O)cc2C)cc1,7 +pos,test,2633,POS-C017382,COc1ccc(-n2ncc(C(=O)N3CCN(Cc4ccccc4)CC3)c2-n2cccc2)cc1,[M+H]+,385989,385991,442.22375,75,20.0,COc1ccc(-n2ncc(C(=O)N3CCN(Cc4ccccc4)CC3)c2-n2cccc2)cc1,7 +pos,test,2634,POS-C017415,COc1ccc(/C=C/C(=O)c2c(OC)cc(OC)c(CC=C(C)C)c2OC)cc1,[M+H]+,369231,369233,397.20095,8,20.0,COc1ccc(/C=C/C(=O)c2c(OC)cc(OC)c(CC=C(C)C)c2OC)cc1,7 +pos,test,2635,POS-C017418,COc1ccc(/C=C/C(=O)c2ccc(OC)c3c2OC(C)(C)C=C3)cc1,[M+H]+,335095,335097,351.15909,18,30.0,COc1ccc(/C=C/C(=O)c2c3OC(C)(C)C=Cc3c(OC)cc2)cc1,4 +pos,test,2636,POS-C017420,COc1ccc(/C=C/C(=O)c2ccc3c(c2O)C=CC(C)(C)O3)cc1,[M+H]+,309751,309753,337.14344,4,20.0,COc1ccc(/C=C/C(=O)c2ccc3c(c2O)C=CC(C)(C)O3)cc1,7 +pos,test,2637,POS-C017422,COc1ccc(/C=C/C(=O)c2ccccc2)cc1OC,[M+H]+,165788,165790,269.11722,59,60.0,COc1ccc(/C=C/C(=O)c2ccccc2)cc1OC,7 +pos,test,2638,POS-C017428,COc1ccc(/C=C2\CN(C)C/C(=C\c3c[nH]c4ccccc34)C2=O)cc1OC,[M+H]+,365330,365332,389.18597,71,20.0,COc1c(OC)cc(/C=C2\CN(C)C/C(=C\c3c[nH]c4ccccc34)C2=O)cc1,4 +pos,test,2639,POS-C017433,COc1ccc(/C=N/N=C2\SCC(=O)N2c2ccccc2)cc1,[M+H]+,162247,162249,326.09577,84,30.0,COc1ccc(/C=N/N=C2\SCC(=O)N2c2ccccc2)cc1,4 +pos,test,2640,POS-C017442,COc1ccc(/C=N/NC(=O)c2cc(C(C)(C)C)[nH]n2)cc1,[M+H]+,519581,519583,301.1659,12,20.0,COc1ccc(/C=N/NC(=O)c2cc(C(C)(C)C)[nH]n2)cc1,4 +pos,test,2641,POS-C017452,COc1ccc(/C=N/n2c(C)nc3ccccc3c2=O)c(OC)c1,[M+H]+,207399,207401,324.13427,43,60.0,COc1ccc(/C=N/n2c(C)nc3ccccc3c2=O)c(OC)c1,4 +pos,test,2642,POS-C017453,COc1ccc(Br)c(C(=O)N(CCc2cccs2)Cc2ccoc2)c1,[M+H]+,244641,244643,420.02635,18,30.0,COc1ccc(Br)c(C(=O)N(CCc2cccs2)Cc2ccoc2)c1,4 +pos,test,2643,POS-C017459,COc1ccc(Br)c(C(=O)N2CCCC(Oc3ccncn3)C2)c1,[M+H]+,169836,169838,392.06043,6,20.0,COc1ccc(Br)c(C(=O)N2CCCC(Oc3ccncn3)C2)c1,4 +pos,test,2644,POS-C017463,COc1ccc(Br)c(C(=O)NCC2(O)CSCCSC2)c1,[M+H]+,70693,70695,391.99842,16,20.0,COc1ccc(Br)c(C(=O)NCC2(O)CSCCSC2)c1,4 +pos,test,2645,POS-C017465,COc1ccc(Br)c(C(=O)NCc2ccsc2)c1,[M+H]+,506938,506940,325.98449,5,15.0,COc1ccc(Br)c(C(=O)NCc2ccsc2)c1,4 +pos,test,2646,POS-C017469,COc1ccc(Br)cc1C(=O)N1CCCCCC1,[M+H]+,70656,70658,312.05937,25,60.0,COc1ccc(Br)cc1C(=O)N1CCCCCC1,7 +pos,test,2647,POS-C017475,COc1ccc(Br)cc1CNC12CC3CC(CC(C3)C1)C2,[M+H]+,230095,230097,350.1114,8,20.0,COc1c(CNC23CC4CC(CC(C4)C2)C3)cc(Br)cc1,7 +pos,test,2648,POS-C017478,COc1ccc(Br)cc1CNCc1ccccn1,[M+H]+,62565,62567,307.04405,35,20.0,COc1ccc(Br)cc1CNCc1ccccn1,7 +pos,test,2649,POS-C017485,COc1ccc(C(=O)/C=C/c2ccc(O)cc2)c(O)c1CC=C(C)C,[M+H]+,487206,487208,339.15909,32,20.0,COc1ccc(C(=O)/C=C/c2ccc(O)cc2)c(O)c1CC=C(C)C,7 +pos,test,2650,POS-C017493,COc1ccc(C(=O)CC(c2ccccc2)N2CCN(c3ccccc3)CC2)cc1,[M+H]+,551086,551088,401.22235,5,20.0,COc1ccc(C(=O)CC(c2ccccc2)N2CCN(c3ccccc3)CC2)cc1,7 +pos,test,2651,POS-C017496,COc1ccc(C(=O)CCC(=O)O)c2ccccc12,[M+H]+,88728,88730,259.09648,25,20.0,COc1ccc(C(=O)CCC(=O)O)c2ccccc12,2 +pos,test,2652,POS-C017499,COc1ccc(C(=O)COC(=O)CN2C(=O)C3CC=CCC3C2=O)cc1,[M+H]+,251105,251107,358.12851,114,20.0,COc1ccc(C(=O)COC(=O)CN2C(=O)C3CC=CCC3C2=O)cc1,4 +pos,test,2653,POS-C017500,COc1ccc(C(=O)COc2ccc3c(c2)OCO3)cc1OC,[M+H]+,467273,467275,317.10196,17,30.0,COc1ccc(C(=O)COc2ccc3c(c2)OCO3)cc1OC,4 +pos,test,2654,POS-C017501,COc1ccc(C(=O)CS(=O)(=O)c2ccc(Br)c3ccccc23)cc1OC,[M+H]+,276073,276075,449.00528,7,20.0,COc1ccc(C(=O)CS(=O)(=O)c2ccc(Br)c3ccccc23)cc1OC,2 +pos,test,2655,POS-C017515,COc1ccc(C(=O)N2CCC(Nc3ccnc(C)n3)CC2)cc1OC,[M+H]+,535756,535758,357.19212,8,20.0,COc1c(OC)cc(C(=O)N2CCC(Nc3nc(C)ncc3)CC2)cc1,7 +pos,test,2656,POS-C017529,COc1ccc(C(=O)N2CCN(C(=O)/C=C/c3ccc(Br)cc3)CC2)cc1,[M+H]+,309964,309966,429.08083,27,60.0,COc1ccc(C(=O)N2CCN(C(=O)/C=C/c3ccc(Br)cc3)CC2)cc1,4 +pos,test,2657,POS-C017537,COc1ccc(C(=O)N2CCOC3CCCCC32)cc1OC,[M+H]+,192013,192015,306.16998,65,60.0,COc1ccc(C(=O)N2CCOC3CCCCC32)cc1OC,12 +pos,test,2658,POS-C017544,COc1ccc(C(=O)N2CCn3cccc3C2c2cc(OC)c(OC)c(OC)c2)cc1,[M+H]+,367283,367285,423.19145,15,30.0,COc1ccc(C(=O)N2CCn3cccc3C2c2cc(OC)c(OC)c(OC)c2)cc1,7 +pos,test,2659,POS-C017556,COc1ccc(C(=O)NC(c2ccsc2)c2cccs2)cc1,[M+H]+,162995,162997,330.0617,9,20.0,COc1ccc(C(=O)NC(c2ccsc2)c2cccs2)cc1,4 +pos,test,2660,POS-C017577,COc1ccc(C(=O)NCCCC(=O)NC(Cc2ccccc2)C(=O)O)cc1,[M+H]+,317982,317984,385.1758,26,60.0,COc1ccc(C(=O)NCCCC(=O)NC(Cc2ccccc2)C(=O)O)cc1,4 +pos,test,2661,POS-C017581,COc1ccc(C(=O)NCCn2ccnc2-c2cccnc2)cc1,[M+H]+,473292,473294,323.15025,11,15.0,COc1ccc(C(=O)NCCn2ccnc2-c2cccnc2)cc1,7 +pos,test,2662,POS-C017589,COc1ccc(C(=O)NN(c2ccccc2)c2ccccc2)cc1,[M+H]+,481900,481902,319.1441,20,60.0,COc1ccc(C(=O)NN(c2ccccc2)c2ccccc2)cc1,7 +pos,test,2663,POS-C017604,COc1ccc(C(=O)Nc2cccc(F)c2Cl)cc1N1CCNC1=O,[M+H]+,161062,161064,364.08587,111,60.0,COc1c(N2CCNC2=O)cc(C(=O)Nc2c(Cl)c(F)ccc2)cc1,4 +pos,test,2664,POS-C017609,COc1ccc(C(=O)Nc2cccnc2)cc1COc1ccccc1Br,[M+H]+,276012,276014,413.04953,21,30.0,COc1ccc(C(=O)Nc2cccnc2)cc1COc1ccccc1Br,7 +pos,test,2665,POS-C017612,COc1ccc(C(=O)Nc2nccnc2C(=O)NCc2ccc(Br)cc2)cc1,[M+H]+,276048,276050,441.05568,27,20.0,COc1ccc(C(=O)Nc2nccnc2C(=O)NCc2ccc(Br)cc2)cc1,4 +pos,test,2666,POS-C017619,COc1ccc(C(=O)O)cc1-c1ccccn1,[M+H]+,37500,37502,230.08117,39,20.0,COc1c(-c2ccccn2)cc(C(=O)O)cc1,6 +pos,test,2667,POS-C017625,COc1ccc(C(=O)OC(C)CN2CCCCC2)cc1OC,[M+H]+,195269,195271,308.18563,8,20.0,COc1ccc(C(=O)OC(C)CN2CCCCC2)cc1OC,7 +pos,test,2668,POS-C017633,COc1ccc(C(=O)c2ccc(C)cc2)c(O)c1,[M+H]+,456694,456696,243.10157,12,20.0,COc1cc(O)c(C(=O)c2ccc(C)cc2)cc1,4 +pos,test,2669,POS-C017655,COc1ccc(C(C)NC(=O)c2ccc3ncsc3c2)cc1OC,[M+H]+,210439,210441,343.11109,20,20.0,COc1c(OC)cc(C(C)NC(=O)c2cc3c(cc2)ncs3)cc1,4 +pos,test,2670,POS-C017682,COc1ccc(C(CNC(=O)c2ccco2)c2c[nH]c3ccccc23)cc1,[M+H]+,331620,331622,361.15467,18,20.0,COc1ccc(C(CNC(=O)c2ccco2)c2c[nH]c3ccccc23)cc1,4 +pos,test,2671,POS-C017704,COc1ccc(C(NC(=O)c2cn(-c3ccccc3)nn2)C(F)(F)F)cc1,[M+H]+,201673,201675,377.12199,32,20.0,COc1ccc(C(NC(=O)c2cn(-c3ccccc3)nn2)C(F)(F)F)cc1,4 +pos,test,2672,POS-C017705,COc1ccc(C(O)(c2ccc(OC)cc2)[C@@H]2CCCN2)cc1,[M+H]+,535375,535377,314.17507,11,20.0,COc1ccc(C(O)(c2ccc(OC)cc2)[C@@H]2CCCN2)cc1,4 +pos,test,2673,POS-C017706,COc1ccc(C(O)C(C)NC(C)C(O)c2ccc(OC)cc2)cc1,[M+H]+,298535,298537,346.20128,44,60.0,COc1ccc(C(O)C(C)NC(C)C(O)c2ccc(OC)cc2)cc1,7 +pos,test,2674,POS-C017712,COc1ccc(C)c2sc(N(CCCN(C)C)C(=O)c3cc(C)no3)nc12,[M+H]+,265580,265582,389.16419,13,30.0,COc1ccc(C)c2sc(N(CCCN(C)C)C(=O)c3cc(C)no3)nc12,7 +pos,test,2675,POS-C017718,COc1ccc(C)cc1-n1c(SCC(=O)NCC2CCCO2)nc2c([nH]c3ccccc32)c1=O,[M+H]+,377519,377521,479.17475,8,20.0,COc1ccc(C)cc1-n1c(SCC(=O)NCC2CCCO2)nc2c([nH]c3ccccc32)c1=O,7 +pos,test,2676,POS-C017721,COc1ccc(C)cc1-n1ccc(C(=O)O)n1,[M+H]+,24394,24396,233.09207,150,20.0,COc1c(-n2ccc(C(=O)O)n2)cc(C)cc1,7 +pos,test,2677,POS-C017763,COc1ccc(C)nc1NC(=O)N1CC[C@@H](OC(F)F)C1,[M+H]+,508057,508059,302.13107,130,20.0,COc1ccc(C)nc1NC(=O)N1CC[C@@H](OC(F)F)C1,7 +pos,test,2678,POS-C017765,COc1ccc(C2(C(=O)N3CCC(N(C)C(C)=O)CC3)CCC2)cc1,[M+H]+,298809,298811,345.21727,7,20.0,COc1ccc(C2(C(=O)N3CCC(N(C)C(C)=O)CC3)CCC2)cc1,7 +pos,test,2679,POS-C017766,COc1ccc(C2(C(=O)N3CCC(c4cnn(C)c4)C3)CCC2)cc1,[M+H]+,294797,294799,340.20195,80,60.0,COc1ccc(C2(C(=O)N3CCC(c4cn(C)nc4)C3)CCC2)cc1,7 +pos,test,2680,POS-C017772,COc1ccc(C2(C(=O)Nc3cc(-c4nnc(C)o4)sc3C)CC2)cc1,[M+H]+,249538,249540,370.12199,24,30.0,COc1ccc(C2(C(=O)Nc3c(C)sc(-c4nnc(C)o4)c3)CC2)cc1,7 +pos,test,2681,POS-C017782,COc1ccc(C2(CNc3ncnc4[nH]ncc34)CCOCC2)cc1,[M+H]+,474872,474874,340.1768,150,20.0,COc1ccc(C2(CNc3c4cn[nH]c4ncn3)CCOCC2)cc1,7 +pos,test,2682,POS-C017783,COc1ccc(C2(NC(=O)[C@H]3C[C@@H]3C3CC3)CC2)cc1,[M+H]+,185287,185289,272.1645,24,15.0,COc1ccc(C2(NC(=O)[C@H]3C[C@@H]3C3CC3)CC2)cc1,4 +pos,test,2683,POS-C017784,COc1ccc(C2(NC(=O)c3cc(C)n(C(C)C4CC4)n3)CC2)cc1,[M+H]+,294815,294817,340.20195,27,45.0,COc1ccc(C2(NC(=O)c3nn(C(C)C4CC4)c(C)c3)CC2)cc1,7 +pos,test,2684,POS-C017789,COc1ccc(C23CCC(=O)C=C2N(C)CC3)cc1OC,[M+H]+,185508,185510,288.15942,7,20.0,COc1c(OC)cc(C23CCC(=O)C=C2N(C)CC3)cc1,6 +pos,test,2685,POS-C017798,COc1ccc(C2=NN(S(C)(=O)=O)C(c3cccc(C)c3)C2)cc1OC,[M+H]+,479922,479924,375.1373,150,20.0,COc1ccc(C2=NN(S(C)(=O)=O)C(c3cccc(C)c3)C2)cc1OC,4 +pos,test,2686,POS-C017800,COc1ccc(C2=NOC(CNC(=O)c3cn[nH]c3-c3ccncc3)C2)cc1F,[M+H]+,277656,277658,396.14664,113,60.0,COc1c(F)cc(C2=NOC(CNC(=O)c3c(-c4ccncc4)[nH]nc3)C2)cc1,7 +pos,test,2687,POS-C017803,COc1ccc(C2=Nc3ccccc3N3CCN=C23)cc1OC,[M+H]+,207013,207015,308.13935,28,20.0,COc1ccc(C2=Nc3ccccc3N3CCN=C23)cc1OC,5 +pos,test,2688,POS-C017806,COc1ccc(C2C(C(=O)NCc3nnnn3-c3ccccc3)CCC(=O)N2C)cc1,[M+H]+,338540,338542,421.19826,57,60.0,COc1ccc(C2C(C(=O)NCc3nnnn3-c3ccccc3)CCC(=O)N2C)cc1,7 +pos,test,2689,POS-C017812,COc1ccc(C2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1O,[M+H]+,553061,553063,478.22241,12,60.0,COc1ccc(C2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1O,5 +pos,test,2690,POS-C017821,COc1ccc(C2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1,[M+H]+,399811,399813,595.20213,115,20.0,COc1ccc(C2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1,7 +pos,test,2691,POS-C017827,COc1ccc(C2CC(C(F)(F)F)n3ncc(C(=O)NCCc4ccccc4)c3N2)cc1,[M+H]+,352052,352054,445.18459,53,60.0,COc1ccc(C2CC(C(F)(F)F)n3ncc(C(=O)NCCc4ccccc4)c3N2)cc1,7 +pos,test,2692,POS-C017828,COc1ccc(C2CC(c3c(O)cc(C)oc3=O)=Nc3c(C(=O)Nc4ccccc4)cnn32)cc1,[M+H]+,495559,495561,471.1663,10,20.0,COc1ccc(C2CC(c3c(O)cc(C)oc3=O)=Nc3c(C(=O)Nc4ccccc4)cnn32)cc1,4 +pos,test,2693,POS-C017831,COc1ccc(C2CC(c3ccccc3F)N3NN=NC3=N2)cc1OC,[M+H]+,209787,209789,356.15173,150,20.0,COc1c(OC)cc(C2CC(c3ccccc3F)N3NN=NC3=N2)cc1,4 +pos,test,2694,POS-C017855,COc1ccc(C2CCN(C(=O)Cc3c(C)n[nH]c3C)C2)cc1,[M+H]+,227386,227388,314.1863,33,45.0,COc1ccc(C2CCN(C(=O)Cc3c(C)[nH]nc3C)C2)cc1,7 +pos,test,2695,POS-C017860,COc1ccc(C2CCN(C(=O)c3ccc(C(N)=O)cn3)C2)cc1,[M+H]+,213592,213594,326.14992,17,20.0,COc1ccc(C2CCN(C(=O)c3ncc(C(N)=O)cc3)C2)cc1,7 +pos,test,2696,POS-C017864,COc1ccc(C2CNC(=O)C2)cc1OC1CCCC1,[M+H]+,147202,147204,276.15942,35,60.0,COc1c(OC2CCCC2)cc(C2CNC(=O)C2)cc1,4 +pos,test,2697,POS-C017866,COc1ccc(C2NC(=O)NC(C)=C2C(=O)OC2CCCC2C)cc1,[M+H]+,264412,264414,345.18088,21,30.0,COc1ccc(C2NC(=O)NC(C)=C2C(=O)OC2CCCC2C)cc1,4 +pos,test,2698,POS-C017868,COc1ccc(C2Nc3cccc(O)c3C(=O)N2Cc2ccccc2)cc1COc1ccc(NC(C)=O)cc1,[M+H]+,498418,498420,524.218,66,20.0,COc1c(COc2ccc(NC(C)=O)cc2)cc(C2Nc3c(C(=O)N2Cc2ccccc2)c(O)ccc3)cc1,7 +pos,test,2699,POS-C017876,COc1ccc(C2SCC(=O)N2Cc2cccc(OC)c2)cc1,[M+H]+,215498,215500,330.11584,65,20.0,COc1ccc(C2SCC(=O)N2Cc2cccc(OC)c2)cc1,6 +pos,test,2700,POS-C017877,COc1ccc(C2c3cc(OC)c(OC)cc3CCN2C(=O)N[C@@H](CC(C)C)C(=O)O)cc1,[M+H]+,381142,381144,457.23331,7,20.0,COc1ccc(C2c3cc(OC)c(OC)cc3CCN2C(=O)N[C@@H](CC(C)C)C(=O)O)cc1,7 +pos,test,2701,POS-C017885,COc1ccc(CC(=O)N/N=C/c2cccc(OC)c2OC)cc1,[M+H]+,217906,217908,329.14958,67,20.0,COc1ccc(CC(=O)N/N=C/c2cccc(OC)c2OC)cc1,7 +pos,test,2702,POS-C017887,COc1ccc(CC(=O)N2CC(c3cnc4ccccc4n3)C2)cc1,[M+H]+,279997,279999,334.155,18,20.0,COc1ccc(CC(=O)N2CC(c3nc4ccccc4nc3)C2)cc1,4 +pos,test,2703,POS-C017897,COc1ccc(CC(=O)N2CCCN(C3CCSC3)CC2)cc1OC,[M+H]+,271327,271329,365.18934,6,60.0,COc1ccc(CC(=O)N2CCCN(C3CCSC3)CC2)cc1OC,7 +pos,test,2704,POS-C017899,COc1ccc(CC(=O)N2CCN(c3ccc(-c4ccccc4C)nn3)CC2)cc1OC,[M+H]+,378940,378942,433.22342,141,20.0,COc1ccc(CC(=O)N2CCN(c3ccc(-c4ccccc4C)nn3)CC2)cc1OC,7 +pos,test,2705,POS-C017900,COc1ccc(CC(=O)N2CCN(c3ccc(-c4nc(C)cs4)cn3)CC2)cc1OC,[M+H]+,492633,492635,439.17984,10,45.0,COc1ccc(CC(=O)N2CCN(c3ccc(-c4nc(C)cs4)cn3)CC2)cc1OC,7 +pos,test,2706,POS-C017902,COc1ccc(CC(=O)N2CCN(c3nccn3-c3cccc(Cl)c3)CC2)cc1OC,[M+H]+,354443,354445,441.16879,20,60.0,COc1ccc(CC(=O)N2CCN(c3nccn3-c3cccc(Cl)c3)CC2)cc1OC,6 +pos,test,2707,POS-C017905,COc1ccc(CC(=O)NC(C)c2ccc3ccccc3c2)cc1,[M+H]+,542016,542018,320.1645,24,60.0,COc1ccc(CC(=O)NC(C)c2ccc3ccccc3c2)cc1,7 +pos,test,2708,POS-C017921,COc1ccc(CC(=O)NCc2nc(=O)cc(C)[nH]2)cc1OC,[M+H]+,139213,139215,318.14483,35,60.0,COc1ccc(CC(=O)NCc2nc(=O)cc(C)[nH]2)cc1OC,7 +pos,test,2709,POS-C017923,COc1ccc(CC(=O)NNC(=O)Cc2ccc(OC)cc2)cc1,[M+H]+,217918,217920,329.14958,7,15.0,COc1ccc(CC(=O)NNC(=O)Cc2ccc(OC)cc2)cc1,4 +pos,test,2710,POS-C017935,COc1ccc(CC(=O)Nc2cccc3ccccc23)cc1OC,[M+H]+,280949,280951,322.14377,25,60.0,COc1ccc(CC(=O)Nc2cccc3ccccc23)cc1OC,4 +pos,test,2711,POS-C017936,COc1ccc(CC(=O)Nc2nc(C)c(C(C)=O)s2)cc1,[M+H]+,93543,93545,305.09544,12,20.0,COc1ccc(CC(=O)Nc2nc(C)c(C(C)=O)s2)cc1,7 +pos,test,2712,POS-C017942,COc1ccc(CC(=O)c2ccc(OC)c(OC)c2)cc1OC,[M+H]+,219906,219908,317.13835,88,20.0,COc1ccc(CC(=O)c2ccc(OC)c(OC)c2)cc1OC,4 +pos,test,2713,POS-C017954,COc1ccc(CC2C(=O)NC(C)C(=O)N(C)C3Cc4ccc(cc4)Oc4cc(ccc4OC4OC(CO)C(O)C(O)C4O)CC(C(=O)NC(C)C(=O)NC(C)C(=O)N2C)N(C)C3=O)cc1,[M+H]+,422926,422928,919.40838,16,30.0,COc1ccc(CC2C(=O)NC(C)C(=O)N(C)C3Cc4ccc(cc4)Oc4c(OC5OC(CO)C(O)C(O)C5O)ccc(c4)CC(C(=O)NC(C)C(=O)NC(C)C(=O)N2C)N(C)C3=O)cc1,7 +pos,test,2714,POS-C017963,COc1ccc(CCC(=O)N(c2nccc3ccccc23)[C@@H]2CCCNC2)cc1,[M+H]+,368007,368009,390.2176,4,45.0,COc1ccc(CCC(=O)N(c2nccc3ccccc23)[C@@H]2CCCNC2)cc1,6 +pos,test,2715,POS-C017967,COc1ccc(CCC(=O)N2CCCC(C)(C(=O)NCc3ccccc3C)C2)cc1,[M+H]+,550771,550773,409.24857,16,30.0,COc1ccc(CCC(=O)N2CCCC(C)(C(=O)NCc3ccccc3C)C2)cc1,7 +pos,test,2716,POS-C017975,COc1ccc(CCC(=O)NCC(C)(O)c2ccccc2)cc1,[M+H]+,535353,535355,314.17507,15,30.0,COc1ccc(CCC(=O)NCC(C)(O)c2ccccc2)cc1,4 +pos,test,2717,POS-C017991,COc1ccc(CCC(=O)Nc2ccc3c(c2)N(C(C)=O)CCC3)cc1,[M+H]+,487812,487814,353.18597,9,20.0,COc1ccc(CCC(=O)Nc2ccc3c(c2)N(C(C)=O)CCC3)cc1,7 +pos,test,2718,POS-C018003,COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC,[M+H]+,396259,396261,455.29043,13,45.0,COc1c(OC)cc(CCN(C)CCCC(C#N)(c2cc(OC)c(OC)cc2)C(C)C)cc1,23 +pos,test,2719,POS-C018007,COc1ccc(CCN(C)CCC[C@@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC,[M+H]+,396296,396298,455.29043,56,45.0,COc1c(OC)cc(CCN(C)CCC[C@@](C#N)(c2cc(OC)c(OC)cc2)C(C)C)cc1,12 +pos,test,2720,POS-C018009,COc1ccc(CCN2C(=O)C3=C(CCCC3)C2O)cc1OC,[M+H]+,229946,229948,318.16998,77,15.0,COc1ccc(CCN2C(=O)C3=C(CCCC3)C2O)cc1OC,4 +pos,test,2721,POS-C018011,COc1ccc(CCN2C(=O)c3[nH]nc(-c4ccccc4O)c3C2c2ccccc2F)cc1OC,[M+H]+,496629,496631,474.18236,80,60.0,COc1c(OC)cc(CCN2C(=O)c3c(c(-c4ccccc4O)n[nH]3)C2c2ccccc2F)cc1,4 +pos,test,2722,POS-C018012,COc1ccc(CCN2CC3=C(C2=O)C(c2ccccc2Cl)NC(=O)N3)cc1,[M+H]+,307837,307839,398.1266,7,30.0,COc1ccc(CCN2CC3=C(C2=O)C(c2ccccc2Cl)NC(=O)N3)cc1,4 +pos,test,2723,POS-C018021,COc1ccc(CCNC(=O)C2CCN(S(=O)(=O)c3cn(C(C)C)cn3)CC2)cc1OC,[M+H]+,346189,346191,465.21662,38,60.0,COc1ccc(CCNC(=O)C2CCN(S(=O)(=O)c3cn(C(C)C)cn3)CC2)cc1OC,7 +pos,test,2724,POS-C018023,COc1ccc(CCNC(=O)C2C[C@H]2c2ccccc2)cc1OC,[M+H]+,291173,291175,326.17507,25,30.0,COc1ccc(CCNC(=O)C2C[C@H]2c2ccccc2)cc1OC,7 +pos,test,2725,POS-C018035,COc1ccc(CCNC(=O)N(Cc2cc(C3CC3)n(C)n2)C2CCCC2)cc1,[M+H]+,360119,360121,397.2598,16,20.0,COc1ccc(CCNC(=O)N(Cc2cc(C3CC3)n(C)n2)C2CCCC2)cc1,7 +pos,test,2726,POS-C018040,COc1ccc(CCNC(=O)NC(C)Cc2cccs2)cc1,[M+H]+,186640,186642,319.14747,8,60.0,COc1ccc(CCNC(=O)NC(C)Cc2cccs2)cc1,7 +pos,test,2727,POS-C018042,COc1ccc(CCNC(=O)NC2CCCC(OC(=O)Nc3ccccc3)C2)cc1,[M+H]+,358878,358880,412.22308,36,20.0,COc1ccc(CCNC(=O)NC2CCCC(OC(=O)Nc3ccccc3)C2)cc1,7 +pos,test,2728,POS-C018055,COc1ccc(CCNC(=O)c2cccnc2Cl)cc1OC,[M+H]+,462228,462230,321.10005,118,20.0,COc1ccc(CCNC(=O)c2cccnc2Cl)cc1OC,4 +pos,test,2729,POS-C018067,COc1ccc(CCNc2cc(=O)oc3ccccc23)cc1OC,[M+H]+,250941,250943,326.13868,6,20.0,COc1ccc(CCNc2cc(=O)oc3ccccc23)cc1OC,7 +pos,test,2730,POS-C018068,COc1ccc(CCNc2cc(C)nc3cc(-c4ccccc4OC)nn23)cc1OC,[M+H]+,367364,367366,419.20777,34,60.0,COc1ccc(CCNc2cc(C)nc3cc(-c4ccccc4OC)nn23)cc1OC,7 +pos,test,2731,POS-C018074,COc1ccc(CCNc2nccn3nc(C)cc23)cc1OC,[M+H]+,181163,181165,313.1659,24,20.0,COc1ccc(CCNc2nccn3nc(C)cc23)cc1OC,7 +pos,test,2732,POS-C018079,COc1ccc(CCS(=O)(=O)NCC2CCN(C)CC2)cc1,[M+H]+,154126,154128,327.17369,38,20.0,COc1ccc(CCS(=O)(=O)NCC2CCN(C)CC2)cc1,7 +pos,test,2733,POS-C018097,COc1ccc(CN(C(=O)Cc2cccs2)c2cc(OC)c(OC)c(OC)c2)cc1,[M+H]+,355405,355407,428.15262,131,15.0,COc1ccc(CN(C(=O)Cc2cccs2)c2cc(OC)c(OC)c(OC)c2)cc1,4 +pos,test,2734,POS-C018110,COc1ccc(CN2CC(Cn3cc(Br)cn3)C2)cc1,[M+H]+,458578,458580,336.0706,25,60.0,COc1ccc(CN2CC(Cn3cc(Br)cn3)C2)cc1,7 +pos,test,2735,POS-C018119,COc1ccc(CN2CCCC(c3nc4ccccc4[nH]3)C2)cc1,[M+H]+,289332,289334,322.19139,27,20.0,COc1ccc(CN2CCCC(c3nc4ccccc4[nH]3)C2)cc1,7 +pos,test,2736,POS-C018123,COc1ccc(CN2CCN(C(=O)NC3CCCC3)CC2)cn1,[M+H]+,195854,195856,319.21285,49,20.0,COc1ccc(CN2CCN(C(=O)NC3CCCC3)CC2)cn1,4 +pos,test,2737,POS-C018124,COc1ccc(CN2CCN(C(=O)c3c[nH]c4ccccc34)CC2)cn1,[M+H]+,287663,287665,351.18155,21,20.0,COc1ncc(CN2CCN(C(=O)c3c[nH]c4ccccc34)CC2)cc1,4 +pos,test,2738,POS-C018143,COc1ccc(CNC(=O)Cn2cnc(C(C)C)cc2=O)cc1,[M+H]+,183504,183506,316.16557,3,20.0,COc1ccc(CNC(=O)Cn2cnc(C(C)C)cc2=O)cc1,6 +pos,test,2739,POS-C018155,COc1ccc(CNC(=O)N2CCCCC2CSC(C)(C)C)cc1,[M+H]+,272319,272321,351.21008,16,15.0,COc1ccc(CNC(=O)N2CCCCC2CSC(C)(C)C)cc1,9 +pos,test,2740,POS-C018164,COc1ccc(CNC(=O)NCC(c2ccco2)n2nc(C)cc2C)cc1OC,[M+H]+,322198,322200,399.20268,25,60.0,COc1ccc(CNC(=O)NCC(c2ccco2)n2nc(C)cc2C)cc1OC,7 +pos,test,2741,POS-C018165,COc1ccc(CNC(=O)NCC2(N3CCOCC3)CCSCC2)cc1OC,[M+H]+,301682,301684,410.2108,27,60.0,COc1c(OC)cc(CNC(=O)NCC2(N3CCOCC3)CCSCC2)cc1,7 +pos,test,2742,POS-C018167,COc1ccc(CNC(=O)NCc2ccc(-c3ccco3)o2)cc1,[M+H]+,210992,210994,327.13393,18,20.0,COc1ccc(CNC(=O)NCc2ccc(-c3ccco3)o2)cc1,4 +pos,test,2743,POS-C018184,COc1ccc(CNC(=O)c2ccccc2-c2ccccc2)cc1,[M+H]+,307601,307603,318.14885,15,20.0,COc1ccc(CNC(=O)c2ccccc2-c2ccccc2)cc1,4 +pos,test,2744,POS-C018191,COc1ccc(CNC(=O)c2oc3c(C)c(C)ccc3c2C)cc1,[M+H]+,285787,285789,324.15942,11,30.0,COc1ccc(CNC(=O)c2oc3c(C)c(C)ccc3c2C)cc1,8 +pos,test,2745,POS-C018192,COc1ccc(CNC(=O)c2sc3nc(C)cc(C)c3c2N)cc1,[M+H]+,213437,213439,342.12707,55,20.0,COc1ccc(CNC(=O)c2c(N)c3c(C)cc(C)nc3s2)cc1,4 +pos,test,2746,POS-C018197,COc1ccc(CNCCCn2ccnc2)c(OC)c1OC,[M+H]+,150742,150744,306.18122,13,20.0,COc1ccc(CNCCCn2ccnc2)c(OC)c1OC,7 +pos,test,2747,POS-C018207,COc1ccc(CNc2nc(N(CCO)CCO)nc3c2ncn3C(C)C)cc1,[M+H]+,299653,299655,401.22956,112,20.0,COc1ccc(CNc2c3ncn(C(C)C)c3nc(N(CCO)CCO)n2)cc1,4 +pos,test,2748,POS-C018208,COc1ccc(CNc2nc(N)c(C#N)c(-c3ccc(Cl)cc3)n2)cc1OC,[M+H]+,277253,277255,396.12218,15,30.0,COc1c(OC)cc(CNc2nc(-c3ccc(Cl)cc3)c(C#N)c(N)n2)cc1,4 +pos,test,2749,POS-C018209,COc1ccc(CNc2nc(N3CCC[C@H]3CO)ncc2C(=O)NCc2ncccn2)cc1Cl,[M+H]+,355520,355522,484.18584,33,60.0,COc1c(Cl)cc(CNc2nc(N3CCC[C@H]3CO)ncc2C(=O)NCc2ncccn2)cc1,15 +pos,test,2750,POS-C018214,COc1ccc(COc2cc3oc(=O)c4cc(C(C)O)ccc4c3cc2OC)cc1,[M+H]+,364214,364216,407.14891,41,30.0,COc1ccc(COc2c(OC)cc3c(c2)oc(=O)c2c3ccc(C(C)O)c2)cc1,4 +pos,test,2751,POS-C018233,COc1ccc(Cc2nc(=O)c3c(C)nc([C@H](CCCc4ccccc4)[C@H](C)O)n3[nH]2)cc1OC,[M+H]+,394651,394653,477.24963,8,20.0,COc1ccc(Cc2nc(=O)c3c(C)nc([C@H](CCCc4ccccc4)[C@H](C)O)n3[nH]2)cc1OC,7 +pos,test,2752,POS-C018238,COc1ccc(Cc2nn3c(-c4ccoc4C)nnc3s2)cc1,[M+H]+,516074,516076,327.09102,5,45.0,COc1ccc(Cc2nn3c(-c4ccoc4C)nnc3s2)cc1,5 +pos,test,2753,POS-C018246,COc1ccc(Cl)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(NC(=O)C(C)(C)N)c2)c1,[M+H]+,494924,494926,541.14193,31,20.0,COc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(NC(=O)C(C)(C)N)c2)c(Cl)cc1,7 +pos,test,2754,POS-C018252,COc1ccc(Cl)c2sc(N3CCN(C(=O)COc4ccccc4)CC3)nc12,[M+H]+,281421,281423,418.09867,91,60.0,COc1c2nc(N3CCN(C(=O)COc4ccccc4)CC3)sc2c(Cl)cc1,4 +pos,test,2755,POS-C018258,COc1ccc(Cl)cc1-c1nc(N)nc(NC2CCCCC2)n1,[M+H]+,141472,141474,334.14291,12,20.0,COc1c(-c2nc(N)nc(NC3CCCCC3)n2)cc(Cl)cc1,7 +pos,test,2756,POS-C018261,COc1ccc(Cl)cc1C(=O)N/N=C/c1ccc2c(c1)c1ccccc1n2C,[M+H]+,328884,328886,392.11603,24,60.0,COc1ccc(Cl)cc1C(=O)N/N=C/c1ccc2c(c1)c1ccccc1n2C,7 +pos,test,2757,POS-C018272,COc1ccc(Cl)cc1C(=O)NCC(OC)c1ccco1,[M+H]+,92426,92428,310.08406,37,20.0,COc1ccc(Cl)cc1C(=O)NCC(OC)c1ccco1,4 +pos,test,2758,POS-C018283,COc1ccc(Cl)cc1C(=O)Nc1nc2ccccc2[nH]1,[M+H]+,83222,83224,302.06908,32,30.0,COc1ccc(Cl)cc1C(=O)Nc1nc2ccccc2[nH]1,7 +pos,test,2759,POS-C018306,COc1ccc(Cl)cc1NC(=O)N1CCCC(c2nnc(Cc3ccc(F)cc3)o2)C1,[M+H]+,333324,333326,445.14372,39,60.0,COc1ccc(Cl)cc1NC(=O)N1CCCC(c2nnc(Cc3ccc(F)cc3)o2)C1,7 +pos,test,2760,POS-C018310,COc1ccc(Cl)cc1NC(=O)NCCN1c2ccccc2N(C2CC2)S1(=O)=O,[M+H]+,479568,479570,437.10448,26,15.0,COc1ccc(Cl)cc1NC(=O)NCCN1c2ccccc2N(C2CC2)S1(=O)=O,7 +pos,test,2761,POS-C018311,COc1ccc(Cl)cc1NC(=O)Nc1cc(C)nc2ccccc12,[M+H]+,203187,203189,342.10038,5,30.0,COc1c(NC(=O)Nc2cc(C)nc3ccccc23)cc(Cl)cc1,7 +pos,test,2762,POS-C018314,COc1ccc(Cl)cc1NC(=O)c1cc(C2CC2)ncn1,[M+H]+,512712,512714,304.08473,6,20.0,COc1ccc(Cl)cc1NC(=O)c1cc(C2CC2)ncn1,4 +pos,test,2763,POS-C018317,COc1ccc(Cl)cc1NC(=O)c1n[nH]c2ccccc12,[M+H]+,83215,83217,302.06908,43,15.0,COc1ccc(Cl)cc1NC(=O)c1n[nH]c2ccccc12,4 +pos,test,2764,POS-C018329,COc1ccc(Cl)cc1S(=O)(=O)NC1(c2nc(-c3ccncc3)no2)CCCCC1,[M+H]+,538765,538767,449.10448,39,45.0,COc1c(S(=O)(=O)NC2(c3nc(-c4ccncc4)no3)CCCCC2)cc(Cl)cc1,4 +pos,test,2765,POS-C018331,COc1ccc(Cl)cc1S(=O)(=O)Nc1cncc(C(N)=O)c1,[M+H]+,37869,37871,342.03098,18,20.0,COc1c(S(=O)(=O)Nc2cncc(C(N)=O)c2)cc(Cl)cc1,7 +pos,test,2766,POS-C018337,COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CN)cc1,[M+H]+,405992,405994,509.26595,12,30.0,COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CN)cc1,4 +pos,test,2767,POS-C018342,COc1ccc(Cn2cc(CNC(=O)c3cccs3)nn2)cc1,[M+H]+,128064,128066,329.10667,23,60.0,COc1ccc(Cn2cc(CNC(=O)c3cccs3)nn2)cc1,7 +pos,test,2768,POS-C018343,COc1ccc(Cn2cc3c(n2)CC(C)(C)CNC3=O)cc1F,[M+H]+,179274,179276,318.16123,64,20.0,COc1c(F)cc(Cn2cc3C(=O)NCC(C)(C)Cc3n2)cc1,7 +pos,test,2769,POS-C018345,COc1ccc(Cn2ccc(NC(=O)N3CCOC(C)C3)n2)cc1,[M+H]+,188425,188427,331.17647,46,20.0,COc1ccc(Cn2ccc(NC(=O)N3CCOC(C)C3)n2)cc1,7 +pos,test,2770,POS-C018347,COc1ccc(Cn2ccc3ccc(C(=O)NO)cc32)cc1,[M+H]+,164761,164763,297.12337,29,60.0,COc1ccc(Cn2ccc3c2cc(C(=O)NO)cc3)cc1,4 +pos,test,2771,POS-C018351,COc1ccc(Cn2nnc(C(=O)NCc3cc(C)on3)c2C)cc1,[M+H]+,468678,468680,342.15607,12,15.0,COc1ccc(Cn2nnc(C(=O)NCc3noc(C)c3)c2C)cc1,4 +pos,test,2772,POS-C018352,COc1ccc(Cn2nnnc2N2CCCOCC2)cc1,[M+H]+,510796,510798,290.16115,18,15.0,COc1ccc(Cn2nnnc2N2CCCOCC2)cc1,4 +pos,test,2773,POS-C018354,COc1ccc(F)c(F)c1C(=O)c1cnc(NC2CCN(S(C)(=O)=O)CC2)nc1N,[M+H]+,220316,220318,442.13551,29,20.0,COc1c(C(=O)c2cnc(NC3CCN(S(C)(=O)=O)CC3)nc2N)c(F)c(F)cc1,3 +pos,test,2774,POS-C018358,COc1ccc(F)cc1C(=O)NCC1CN(C)CCO1,[M+H]+,73259,73261,283.14525,62,60.0,COc1c(C(=O)NCC2CN(C)CCO2)cc(F)cc1,7 +pos,test,2775,POS-C018359,COc1ccc(F)cc1C(=O)NCc1ccc(C(=O)O)cc1,[M+H]+,120921,120923,304.09796,25,60.0,COc1ccc(F)cc1C(=O)NCc1ccc(C(=O)O)cc1,4 +pos,test,2776,POS-C018360,COc1ccc(F)cc1C(=O)Nc1cccc(-c2ncn[nH]2)c1,[M+H]+,119253,119255,313.10953,14,30.0,COc1c(C(=O)Nc2cccc(-c3ncn[nH]3)c2)cc(F)cc1,7 +pos,test,2777,POS-C018361,COc1ccc(F)cc1C(=O)Nc1cnn(CCN2CCOCC2)c1,[M+H]+,525441,525443,349.16704,35,60.0,COc1c(C(=O)Nc2cn(CCN3CCOCC3)nc2)cc(F)cc1,7 +pos,test,2778,POS-C018364,COc1ccc(F)cc1CNC(=O)N1CCC2(CCC2)CC1,[M+H]+,189629,189631,307.18163,43,60.0,COc1c(CNC(=O)N2CCC3(CCC3)CC2)cc(F)cc1,7 +pos,test,2779,POS-C018374,COc1ccc(F)cc1S(=O)(=O)NCCn1ncccc1=O,[M+H]+,451482,451484,328.07618,14,20.0,COc1ccc(F)cc1S(=O)(=O)NCCn1ncccc1=O,4 +pos,test,2780,POS-C018386,COc1ccc(N(C)c2nc(C)nc3ccccc23)cc1,[M+H]+,167139,167141,280.14444,32,60.0,COc1ccc(N(C)c2nc(C)nc3ccccc23)cc1,5 +pos,test,2781,POS-C018395,COc1ccc(N2C(=O)C3CC(C)=C(C)CC3C2=O)c(OC)c1,[M+H]+,222947,222949,316.15433,73,20.0,COc1ccc(N2C(=O)C3CC(C)=C(C)CC3C2=O)c(OC)c1,4 +pos,test,2782,POS-C018408,COc1ccc(N2CC(C(=O)O)CC2=O)cc1,[M+H]+,449682,449684,236.09173,25,20.0,COc1ccc(N2CC(C(=O)O)CC2=O)cc1,7 +pos,test,2783,POS-C018420,COc1ccc(N2CCCCS2(=O)=O)cc1S(=O)(=O)N1CCN(c2ccccc2)CC1,[M+H]+,323268,323270,466.14649,69,20.0,COc1c(S(=O)(=O)N2CCN(c3ccccc3)CC2)cc(N2CCCCS2(=O)=O)cc1,7 +pos,test,2784,POS-C018428,COc1ccc(N2CCN(C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)CC2)nn1,[M+H]+,295705,295707,432.17,17,45.0,COc1ccc(N2CCN(C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)CC2)nn1,7 +pos,test,2785,POS-C018429,COc1ccc(N2CCn3c2nnc(C(=O)NC(C)CCc2ccccc2)c3=O)cc1,[M+H]+,355222,355224,420.20302,38,60.0,COc1ccc(N2CCn3c2nnc(C(=O)NC(C)CCc2ccccc2)c3=O)cc1,7 +pos,test,2786,POS-C018448,COc1ccc(NC(=O)C2CCCN2C(=O)C(C)NC(=O)c2ccco2)cc1,[M+H]+,539666,539668,386.17105,13,20.0,COc1ccc(NC(=O)C2CCCN2C(=O)C(C)NC(=O)c2ccco2)cc1,4 +pos,test,2787,POS-C018452,COc1ccc(NC(=O)C2CCNC(=O)C2)c(N2CCN(C(C)=O)CC2)n1,[M+H]+,531560,531562,376.19793,107,20.0,COc1nc(N2CCN(C(C)=O)CC2)c(NC(=O)C2CCNC(=O)C2)cc1,7 +pos,test,2788,POS-C018460,COc1ccc(NC(=O)CCc2ccccc2)cc1NC(=O)c1ccco1,[M+H]+,308789,308791,365.14958,7,20.0,COc1ccc(NC(=O)CCc2ccccc2)cc1NC(=O)c1ccco1,7 +pos,test,2789,POS-C018462,COc1ccc(NC(=O)CN2C(=O)C(C)(C)c3ccccc32)cc1,[M+H]+,252751,252753,325.15467,17,20.0,COc1ccc(NC(=O)CN2C(=O)C(C)(C)c3ccccc32)cc1,4 +pos,test,2790,POS-C018480,COc1ccc(NC(=O)CSc2nccn2Cc2ccc(Cl)cc2)c(OC)c1,[M+H]+,281454,281456,418.09867,5,20.0,COc1ccc(NC(=O)CSc2nccn2Cc2ccc(Cl)cc2)c(OC)c1,7 +pos,test,2791,POS-C018491,COc1ccc(NC(=O)Cn2cc(OCc3ccccc3F)c(=O)cc2C)c(OC)c1,[M+H]+,352108,352110,427.16638,30,20.0,COc1ccc(NC(=O)Cn2cc(OCc3ccccc3F)c(=O)cc2C)c(OC)c1,7 +pos,test,2792,POS-C018494,COc1ccc(NC(=O)Cn2ncc3c(c2=O)N(C)C(=O)CS3)c(OC)c1,[M+H]+,172783,172785,391.10707,11,15.0,COc1ccc(NC(=O)Cn2ncc3c(c2=O)N(C)C(=O)CS3)c(OC)c1,4 +pos,test,2793,POS-C018503,COc1ccc(NC(=O)N2CCCN(C3CCN(Cc4ccc(F)cc4)C3=O)CC2)cc1,[M+H]+,369329,369331,441.22965,62,60.0,COc1ccc(NC(=O)N2CCCN(C3CCN(Cc4ccc(F)cc4)C3=O)CC2)cc1,6 +pos,test,2794,POS-C018504,COc1ccc(NC(=O)N2CCN(Cc3nc4cc(-c5ccccc5)ccc4o3)CC2)c(OC)c1,[M+H]+,392498,392500,473.21833,18,20.0,COc1ccc(NC(=O)N2CCN(Cc3nc4cc(-c5ccccc5)ccc4o3)CC2)c(OC)c1,7 +pos,test,2795,POS-C018507,COc1ccc(NC(=O)N2CCSC(c3ccccc3F)CC2)cc1OC,[M+H]+,289049,289051,391.14862,16,60.0,COc1ccc(NC(=O)N2CCSC(c3ccccc3F)CC2)cc1OC,7 +pos,test,2796,POS-C018513,COc1ccc(NC(=O)NCC2(O)CCOCC2)c(OC)c1,[M+H]+,110809,110811,311.16015,52,15.0,COc1ccc(NC(=O)NCC2(O)CCOCC2)c(OC)c1,4 +pos,test,2797,POS-C018531,COc1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2cccnc2)cc1Cl,[M+H]+,331086,331088,410.1266,50,20.0,COc1c(Cl)cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2cnccc2)cc1,7 +pos,test,2798,POS-C018541,COc1ccc(NC(=O)c2ccc(-c3ccsc3)nc2)cc1,[M+H]+,465879,465881,311.08488,43,60.0,COc1ccc(NC(=O)c2ccc(-c3ccsc3)nc2)cc1,4 +pos,test,2799,POS-C018546,COc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3)c2)cc1,[M+H]+,306382,306384,431.08268,62,30.0,COc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3)c2)cc1,4 +pos,test,2800,POS-C018555,COc1ccc(NC(=O)c2cccn2Cc2noc(C)n2)cc1,[M+H]+,128327,128329,313.12952,18,15.0,COc1ccc(NC(=O)c2cccn2Cc2noc(C)n2)cc1,4 +pos,test,2801,POS-C018560,COc1ccc(NC(=O)c2ccco2)cc1NC(=S)NC(=O)c1cc(Cl)cc(Cl)c1OC,[M+H]+,541236,541238,494.03387,26,60.0,COc1c(NC(=S)NC(=O)c2c(OC)c(Cl)cc(Cl)c2)cc(NC(=O)c2ccco2)cc1,7 +pos,test,2802,POS-C018564,COc1ccc(NC(=O)c2cnc(N3CCN(C(C)C)CC3)nc2N)cc1,[M+H]+,269566,269568,371.219,41,30.0,COc1ccc(NC(=O)c2cnc(N3CCN(C(C)C)CC3)nc2N)cc1,7 +pos,test,2803,POS-C018571,COc1ccc(NC(=O)c2nc(SCc3ccccc3)ncc2Cl)c(OC)c1,[M+H]+,277173,277175,416.08302,17,20.0,COc1ccc(NC(=O)c2nc(SCc3ccccc3)ncc2Cl)c(OC)c1,4 +pos,test,2804,POS-C018591,COc1ccc(NS(=O)(=O)c2cc3c(s2)CCN(C(=O)C2CC2)C3)cc1OC,[M+H]+,259438,259440,423.10429,33,20.0,COc1ccc(NS(=O)(=O)c2cc3c(s2)CCN(C(=O)C2CC2)C3)cc1OC,4 +pos,test,2805,POS-C018592,COc1ccc(NS(=O)(=O)c2cc3n(c2)CCCN(C(C)C)C3=O)cc1Cl,[M+H]+,223439,223441,412.10923,19,20.0,COc1ccc(NS(=O)(=O)c2cc3n(c2)CCCN(C(C)C)C3=O)cc1Cl,4 +pos,test,2806,POS-C018602,COc1ccc(Nc2cc(C)nc3c(C)cc(Br)c(N)c23)cc1OC,[M+H]+,251224,251226,402.08116,117,20.0,COc1c(OC)cc(Nc2c3c(N)c(Br)cc(C)c3nc(C)c2)cc1,4 +pos,test,2807,POS-C018604,COc1ccc(Nc2cccc(C(F)(F)F)c2)c(C(N)=O)c1,[M+H]+,85654,85656,311.10019,38,20.0,COc1ccc(Nc2cccc(C(F)(F)F)c2)c(C(N)=O)c1,4 +pos,test,2808,POS-C018605,COc1ccc(Nc2ccn(-c3ccccc3)n2)cc1,[M+H]+,123904,123906,266.12879,15,20.0,COc1ccc(Nc2nn(-c3ccccc3)cc2)cc1,7 +pos,test,2809,POS-C018607,COc1ccc(Nc2nc(-c3ccoc3)cs2)cc1F,[M+H]+,508881,508883,291.0598,3,20.0,COc1ccc(Nc2nc(-c3ccoc3)cs2)cc1F,4 +pos,test,2810,POS-C018617,COc1ccc(Nc2ncc(C(F)(F)F)c(NC3CC3)n2)cc1OC,[M+H]+,130428,130430,355.13764,150,20.0,COc1c(OC)cc(Nc2ncc(C(F)(F)F)c(NC3CC3)n2)cc1,7 +pos,test,2811,POS-C018634,COc1ccc(OC)c(-c2cc(C(=O)NCC3CCN(CC(F)(F)F)CC3)n(C)n2)c1,[M+H]+,322742,322744,441.2108,150,20.0,COc1ccc(OC)c(-c2cc(C(=O)NCC3CCN(CC(F)(F)F)CC3)n(C)n2)c1,7 +pos,test,2812,POS-C018642,COc1ccc(OC)c(-c2noc(Cn3c(=O)n(C4CC4)c(=O)c4ccccc43)n2)c1,[M+H]+,489393,489395,421.15065,9,20.0,COc1ccc(OC)c(-c2noc(Cn3c(=O)n(C4CC4)c(=O)c4ccccc43)n2)c1,4 +pos,test,2813,POS-C018658,COc1ccc(OC)c(C2SCC(=O)N2C2CCCCC2)c1,[M+H]+,191864,191866,322.14714,47,20.0,COc1ccc(OC)c(C2SCC(=O)N2C2CCCCC2)c1,7 +pos,test,2814,POS-C018663,COc1ccc(OC)c(CN2CCN(c3nncs3)CC2)c1,[M+H]+,106517,106519,321.13797,27,60.0,COc1ccc(OC)c(CN2CCN(c3nncs3)CC2)c1,7 +pos,test,2815,POS-C018664,COc1ccc(OC)c(CNC(=O)c2[nH]c(C)c(S(=O)(=O)N3CCCC3)c2C)c1,[M+H]+,484658,484660,422.17442,34,60.0,COc1ccc(OC)c(CNC(=O)c2[nH]c(C)c(S(=O)(=O)N3CCCC3)c2C)c1,7 +pos,test,2816,POS-C018665,COc1ccc(OC)c(CNC(=O)c2cc(-c3ccccc3)cn2C)c1,[M+H]+,313179,313181,351.17032,44,60.0,COc1ccc(OC)c(CNC(=O)c2cc(-c3ccccc3)cn2C)c1,7 +pos,test,2817,POS-C018672,COc1ccc(OC)c(NC(=O)CCCCCn2nnc3ccccc3c2=O)c1,[M+H]+,318647,318649,397.18703,24,20.0,COc1ccc(OC)c(NC(=O)CCCCCn2nnc3ccccc3c2=O)c1,4 +pos,test,2818,POS-C018715,COc1ccc(OC)c2sc(NCCN3CCOCC3)nc12,[M+H]+,108791,108793,324.13764,12,30.0,COc1ccc(OC)c2sc(NCCN3CCOCC3)nc12,7 +pos,test,2819,POS-C018717,COc1ccc(OC2CCN(C(=O)Nc3nc4c(OC)cccc4s3)CC2)cc1,[M+H]+,315934,315936,414.1482,71,20.0,COc1ccc(OC2CCN(C(=O)Nc3nc4c(OC)cccc4s3)CC2)cc1,7 +pos,test,2820,POS-C018724,COc1ccc(OCC(=O)N2CCN3CCCC3C2)cc1,[M+H]+,148259,148261,291.17032,35,20.0,COc1ccc(OCC(=O)N2CCN3CCCC3C2)cc1,7 +pos,test,2821,POS-C018735,COc1ccc(OCC(=O)Nc2ccc3c(=O)c4cccc(Cl)c4oc3c2)cc1,[M+H]+,544354,544356,410.07898,8,30.0,COc1ccc(OCC(=O)Nc2ccc3c(=O)c4cccc(Cl)c4oc3c2)cc1,4 +pos,test,2822,POS-C018743,COc1ccc(OCCN2CCN(C(=O)c3cc4ccccc4[nH]3)CC2)cc1,[M+H]+,339480,339482,380.19687,57,60.0,COc1ccc(OCCN2CCN(C(=O)c3cc4ccccc4[nH]3)CC2)cc1,7 +pos,test,2823,POS-C018754,COc1ccc(Oc2cnc(N)nc2-c2ccc(OCc3ccccc3)cc2O)cc1,[M+H]+,363091,363093,416.16048,11,20.0,COc1ccc(Oc2cnc(N)nc2-c2c(O)cc(OCc3ccccc3)cc2)cc1,4 +pos,test,2824,POS-C018762,COc1ccc(S(=O)(=O)C2CN(C(=O)c3ccc(-c4cccs4)cc3)C2)cc1,[M+H]+,307680,307682,414.08283,44,30.0,COc1ccc(S(=O)(=O)C2CN(C(=O)c3ccc(-c4cccs4)cc3)C2)cc1,4 +pos,test,2825,POS-C018765,COc1ccc(S(=O)(=O)N(C(C)=O)c2ccccc2/C=C/c2cc[n+]([O-])cc2)cc1,[M+H]+,331750,331752,425.11657,99,20.0,COc1ccc(S(=O)(=O)N(C(C)=O)c2ccccc2/C=C/c2cc[n+]([O-])cc2)cc1,4 +pos,test,2826,POS-C018777,COc1ccc(S(=O)(=O)N2CCC(S(=O)(=O)Cc3ccco3)C2)cc1Cl,[M+H]+,462490,462492,420.03368,36,60.0,COc1ccc(S(=O)(=O)N2CCC(S(=O)(=O)Cc3ccco3)C2)cc1Cl,4 +pos,test,2827,POS-C018790,COc1ccc(S(=O)(=O)N2CCN(c3ccncc3Cl)CC2)cc1,[M+H]+,133368,133370,368.08302,79,60.0,COc1ccc(S(=O)(=O)N2CCN(c3c(Cl)cncc3)CC2)cc1,7 +pos,test,2828,POS-C018792,COc1ccc(S(=O)(=O)N2CCN=C2Cc2cccc3ccccc23)cc1OC,[M+H]+,334237,334239,411.1373,66,45.0,COc1c(OC)cc(S(=O)(=O)N2CCN=C2Cc2cccc3ccccc23)cc1,7 +pos,test,2829,POS-C018800,COc1ccc(S(=O)(=O)NC2(C)CCOC2C2CC2)c2ccccc12,[M+H]+,263497,263499,362.14205,16,20.0,COc1ccc(S(=O)(=O)NC2(C)CCOC2C2CC2)c2ccccc12,4 +pos,test,2830,POS-C018806,COc1ccc(S(=O)(=O)NCCC(=O)NC2CCCCCCC2)cc1,[M+H]+,532023,532025,369.18425,49,20.0,COc1ccc(S(=O)(=O)NCCC(=O)NC2CCCCCCC2)cc1,7 +pos,test,2831,POS-C018817,COc1ccc(S(=O)(=O)NCc2ocnc2C)cc1,[M+H]+,26823,26825,283.0747,22,20.0,COc1ccc(S(=O)(=O)NCc2c(C)nco2)cc1,4 +pos,test,2832,POS-C018821,COc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2OC)cc1N1CCNCC1,[M+H]+,219984,219986,446.07026,33,20.0,COc1c(N2CCNCC2)cc(S(=O)(=O)Nc2c(OC)c(Cl)cc(Cl)c2)cc1,7 +pos,test,2833,POS-C018826,COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCCN3C(=O)C(C)C)cc1C,[M+H]+,488215,488217,403.1686,7,30.0,COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCCN3C(=O)C(C)C)cc1C,7 +pos,test,2834,POS-C018827,COc1ccc(S(=O)(=O)Nc2cccc(N3CCCCC3=O)c2)cc1,[M+H]+,218004,218006,361.12165,21,20.0,COc1ccc(S(=O)(=O)Nc2cccc(N3CCCCC3=O)c2)cc1,7 +pos,test,2835,POS-C018831,COc1ccc(S(=O)(=O)Nc2ccncc2)c2ccccc12,[M+H]+,121179,121181,315.07979,127,20.0,COc1ccc(S(=O)(=O)Nc2ccncc2)c2ccccc12,7 +pos,test,2836,POS-C018835,COc1ccc(S(=O)(=O)c2c(N)n(CC3CCCO3)c3nc4ccccc4nc23)cc1,[M+H]+,334674,334676,439.14345,115,20.0,COc1ccc(S(=O)(=O)c2c(N)n(CC3CCCO3)c3nc4ccccc4nc23)cc1,7 +pos,test,2837,POS-C018837,COc1ccc(S(=O)(=O)n2cc(CCC(=O)O)c3cc(OC)ccc32)cc1,[M+H]+,251131,251133,390.10058,7,15.0,COc1ccc(S(=O)(=O)n2cc(CCC(=O)O)c3c2ccc(OC)c3)cc1,4 +pos,test,2838,POS-C018838,COc1ccc(S(=O)(=O)n2cnc(C)c2)c2ccccc12,[M+H]+,88002,88004,303.07979,47,20.0,COc1ccc(S(=O)(=O)n2cnc(C)c2)c2ccccc12,6 +pos,test,2839,POS-C018841,COc1ccc(SCC(=O)N(CCN(C)C)c2nc3c(C)cccc3s2)cc1,[M+H]+,319969,319971,416.1461,15,30.0,COc1ccc(SCC(=O)N(CCN(C)C)c2nc3c(C)cccc3s2)cc1,4 +pos,test,2840,POS-C018842,COc1ccc(SCC(=O)N2CCN(c3nc4c(F)cc(F)cc4s3)CC2)cc1,[M+H]+,279361,279363,436.09595,17,30.0,COc1ccc(SCC(=O)N2CCN(c3nc4c(F)cc(F)cc4s3)CC2)cc1,7 +pos,test,2841,POS-C018853,COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1OC,[M+H]+,403716,403718,625.2127,32,20.0,COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1OC,4 +pos,test,2842,POS-C018858,COc1ccc([C@@H]2OC[C@H]3O[C@H](OC)[C@H](O)[C@@H](O)[C@@H]3O2)cc1,[M+H]+,107626,107628,313.12818,24,15.0,COc1ccc([C@@H]2OC[C@H]3O[C@H](OC)[C@H](O)[C@@H](O)[C@@H]3O2)cc1,4 +pos,test,2843,POS-C018862,COc1ccc([C@@]23Oc4cc(OC)cc(OC)c4[C@]2(O)[C@H](O)[C@H](C(N)=O)[C@H]3c2ccccc2)cc1,[M+H]+,392151,392153,478.18603,43,60.0,COc1ccc([C@@]23Oc4c(c(OC)cc(OC)c4)[C@]2(O)[C@H](O)[C@H](C(N)=O)[C@H]3c2ccccc2)cc1,4 +pos,test,2844,POS-C018868,COc1ccc([C@H]2O[C@@H](c3ccc(OC)c(OC)c3)[C@H](C)[C@@H]2C)cc1OC,[M+H]+,343892,343894,373.20095,15,15.0,COc1ccc([C@H]2O[C@@H](c3ccc(OC)c(OC)c3)[C@H](C)[C@@H]2C)cc1OC,4 +pos,test,2845,POS-C018885,COc1ccc2[nH]cc(C3=CCNCC3)c2c1,[M+H]+,454359,454361,229.13354,9,15.0,COc1cc2c(cc1)[nH]cc2C1=CCNCC1,4 +pos,test,2846,POS-C018897,COc1ccc2[nH]cc(CCNC(=O)CC3(n4cccc4)CCOCC3)c2c1,[M+H]+,342070,342072,382.21252,55,30.0,COc1cc2c(cc1)[nH]cc2CCNC(=O)CC1(n2cccc2)CCOCC1,4 +pos,test,2847,POS-C018911,COc1ccc2[nH]cc(CCNC(C)=O)c2c1,[M+H]+,45441,45443,233.12845,20,15.0,COc1cc2c(cc1)[nH]cc2CCNC(C)=O,9 +pos,test,2848,POS-C018912,COc1ccc2[nH]cc(CN3CCCC4(CCN(c5nc(C)cc(C)n5)CC4)C3=O)c2c1,[M+H]+,380792,380794,434.25505,37,20.0,COc1cc2c(cc1)[nH]cc2CN1CCCC2(CCN(c3nc(C)cc(C)n3)CC2)C1=O,4 +pos,test,2849,POS-C018917,COc1ccc2c(=O)c(C(=O)NCCc3ccccn3)c[nH]c2c1,[M+H]+,207389,207391,324.13427,79,20.0,COc1ccc2c(=O)c(C(=O)NCCc3ccccn3)c[nH]c2c1,7 +pos,test,2850,POS-C018920,COc1ccc2c(=O)c3c(=O)n(-c4ccc(C)cc4)c(C)nc3oc2c1,[M+H]+,275539,275541,349.11828,4,20.0,COc1ccc2c(=O)c3c(=O)n(-c4ccc(C)cc4)c(C)nc3oc2c1,4 +pos,test,2851,POS-C018932,COc1ccc2c(=O)n(CC3CCN(c4nnc(C5CC5)s4)CC3)cnc2c1,[M+H]+,290651,290653,398.16452,104,60.0,COc1ccc2c(=O)n(CC3CCN(c4nnc(C5CC5)s4)CC3)cnc2c1,7 +pos,test,2852,POS-C018933,COc1ccc2c(C(=O)N3CCCC(C)(OC)C3)cnn2c1,[M+H]+,145425,145427,304.16557,12,20.0,COc1cn2ncc(C(=O)N3CCCC(C)(OC)C3)c2cc1,7 +pos,test,2853,POS-C018942,COc1ccc2c(C)c(CCC(=O)NC(C(=O)O)c3ccccc3)c(=O)oc2c1,[M+H]+,333242,333244,396.14416,31,60.0,COc1ccc2c(C)c(CCC(=O)NC(C(=O)O)c3ccccc3)c(=O)oc2c1,4 +pos,test,2854,POS-C018947,COc1ccc2c(C)cc(=O)oc2c1O,[M+H]+,504062,504064,207.06518,35,20.0,COc1ccc2c(C)cc(=O)oc2c1O,7 +pos,test,2855,POS-C018948,COc1ccc2c(C)cc(N3CCOC(C(=O)N4CCCC4)C3)nc2c1,[M+H]+,484370,484372,356.19687,91,20.0,COc1cc2nc(N3CCOC(C(=O)N4CCCC4)C3)cc(C)c2cc1,4 +pos,test,2856,POS-C018949,COc1ccc2c(C)nc(N=C(N)N)nc2c1,[M+H]+,14541,14543,232.11929,8,30.0,COc1cc2nc(N=C(N)N)nc(C)c2cc1,7 +pos,test,2857,POS-C018965,COc1ccc2c(c1)C(=O)N(CCc1ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc1)C(=O)C2(C)C,[M+H]+,395070,395072,528.21628,52,20.0,COc1cc2c(cc1)C(C)(C)C(=O)N(CCc1ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc1)C2=O,15 +pos,test,2858,POS-C018968,COc1ccc2c(c1)C(C(=O)N1CCNC(=O)C1c1ccccc1C)CC2,[M+H]+,337565,337567,365.18597,21,30.0,COc1cc2c(cc1)CCC2C(=O)N1CCNC(=O)C1c1ccccc1C,7 +pos,test,2859,POS-C018977,COc1ccc2c(c1)C=C1Cn3c-2c(C2CCCCC2)c2ccc(cc23)C(=O)NS(=O)(=O)N(C)CCOCCN(C)C1=O,[M+H]+,498605,498607,607.25848,30,20.0,COc1cc2c(cc1)-c1c(C3CCCCC3)c3c4cc(cc3)C(=O)NS(=O)(=O)N(C)CCOCCN(C)C(=O)C(=C2)Cn14,4 +pos,test,2860,POS-C018981,COc1ccc2c(c1)CCC1C2=NN(C(C)=O)C1c1cccc(I)c1,[M+H]+,279925,279927,447.0564,101,45.0,COc1cc2c(cc1)C1=NN(C(C)=O)C(c3cc(I)ccc3)C1CC2,7 +pos,test,2861,POS-C018989,COc1ccc2c(c1)CCN=C2Cc1ccc(OC)c(OC)c1,[M+H]+,534559,534561,312.15942,30,60.0,COc1ccc2c(c1)CCN=C2Cc1ccc(OC)c(OC)c1,5 +pos,test,2862,POS-C018998,COc1ccc2c(c1)N(C[C@H](C)CN(C)C)c1ccccc1S2,[M+H]+,264568,264570,329.16821,27,20.0,COc1cc2c(cc1)Sc1ccccc1N2C[C@H](C)CN(C)C,15 +pos,test,2863,POS-C019005,COc1ccc2c(c1)OCCN(C(=O)c1ncc(C)cc1C)C2,[M+H]+,217351,217353,313.15467,27,20.0,COc1cc2c(cc1)CN(C(=O)c1c(C)cc(C)cn1)CCO2,7 +pos,test,2864,POS-C019007,COc1ccc2c(c1)O[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)N2,[M+H]+,105038,105040,358.11326,10,20.0,COc1cc2c(cc1)NC(=O)[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O2,4 +pos,test,2865,POS-C019008,COc1ccc2c(c1)SCC(NNC1=Nc3ccc(OC)cc3SC1)=N2,[M+H]+,211613,211615,387.09439,150,20.0,COc1cc2c(cc1)N=C(NNC1=Nc3c(cc(OC)cc3)SC1)CS2,4 +pos,test,2866,POS-C019009,COc1ccc2c(c1)[C@@H](NC(=O)c1cnc(OC)nc1)CCO2,[M+H]+,131218,131220,316.12918,136,20.0,COc1cc2c(cc1)OCC[C@@H]2NC(=O)c1cnc(OC)nc1,4 +pos,test,2867,POS-C019023,COc1ccc2c(c1)n(CCN)c(=O)n2C(=O)[C@@H]1C[C@H](C)CC[C@H]1C(C)C,[M+H]+,326399,326401,374.24382,11,15.0,COc1cc2c(cc1)n(C(=O)[C@@H]1C[C@H](C)CC[C@H]1C(C)C)c(=O)n2CCN,7 +pos,test,2868,POS-C019031,COc1ccc2c(c1OC)C(=O)OC2,[M+H]+,936,938,195.06518,66,30.0,COc1c(OC)c2c(cc1)COC2=O,4 +pos,test,2869,POS-C019032,COc1ccc2c(c1OC)C(=O)OC2C1c2c(cc3c(c2OC)OCO3)CCN1C,[M+H]+,336987,336989,414.15473,150,20.0,COc1c(OC)c2c(cc1)C(C1c3c(OC)c4c(cc3CCN1C)OCO4)OC2=O,4 +pos,test,2870,POS-C019033,COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CCN1C,[M+H]+,336981,336983,414.15473,46,60.0,COc1c(OC)c2c(cc1)[C@@H]([C@H]1c3c(OC)c4c(cc3CCN1C)OCO4)OC2=O,7 +pos,test,2871,POS-C019047,COc1ccc2c3c([nH]c2c1)C(C)NCC3,[M+H]+,451879,451881,217.13354,28,20.0,COc1ccc2c3c([nH]c2c1)C(C)NCC3,3 +pos,test,2872,POS-C019051,COc1ccc2c3c1O[C@H]1CC(=O)C=C[C@@]31CCN(C)C2,[M+H]+,177963,177965,286.14377,73,60.0,COc1c2O[C@H]3CC(=O)C=C[C@]34CCN(C)Cc(c24)cc1,7 +pos,test,2873,POS-C019053,COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CC[N+](C)([O-])C2,[M+H]+,185756,185758,304.15433,27,30.0,COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CC[N+](C)([O-])C2,7 +pos,test,2874,POS-C019072,COc1ccc2cc(C(=O)NCC3(OCCO)CCCC3)[nH]c2c1,[M+H]+,231218,231220,333.18088,144,20.0,COc1cc2c(cc1)cc(C(=O)NCC1(OCCO)CCCC1)[nH]2,4 +pos,test,2875,POS-C019073,COc1ccc2cc(C(=O)N[C@@H](Cc3ccccc3)C(=O)NCc3ccco3)[nH]c2c1,[M+H]+,364753,364755,418.17613,10,15.0,COc1cc2c(cc1)cc(C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccco1)[nH]2,4 +pos,test,2876,POS-C019077,COc1ccc2cc(C(C)C(=O)NCC3CCCO3)ccc2c1,[M+H]+,535383,535385,314.17507,16,20.0,COc1ccc2cc(C(C)C(=O)NCC3CCCO3)ccc2c1,7 +pos,test,2877,POS-C019098,COc1ccc2ccc(=O)oc2c1CC=C(C)C,[M+H]+,94676,94678,245.11722,20,20.0,COc1ccc2ccc(=O)oc2c1CC=C(C)C,9 +pos,test,2878,POS-C019102,COc1ccc2cccc(CC(=O)N3CCCCC3c3ncon3)c2c1,[M+H]+,482748,482750,352.16557,83,20.0,COc1ccc2cccc(CC(=O)N3CCCCC3c3nocn3)c2c1,7 +pos,test,2879,POS-C019107,COc1ccc2ccccc2c1/C=N/NC(=O)Nc1ccccc1,[M+H]+,533040,533042,320.13935,134,30.0,COc1ccc2ccccc2c1/C=N/NC(=O)Nc1ccccc1,7 +pos,test,2880,POS-C019117,COc1ccc2cnn(CC(=O)Nc3ccc(OCCN(C)C)cc3)c(=O)c2c1OC,[M+H]+,546056,546058,427.1976,4,20.0,COc1c(OC)c2c(cc1)cnn(CC(=O)Nc1ccc(OCCN(C)C)cc1)c2=O,7 +pos,test,2881,POS-C019118,COc1ccc2cnn(CC(=O)O)c(=O)c2c1,[M+H]+,10859,10861,235.07133,150,20.0,COc1cc2c(cc1)cnn(CC(=O)O)c2=O,4 +pos,test,2882,POS-C019122,COc1ccc2nc(-c3ccc(NS(=O)(=O)c4cccc(C(F)(F)F)c4)cc3)cn2n1,[M+H]+,274584,274586,449.08897,18,60.0,COc1ccc2nc(-c3ccc(NS(=O)(=O)c4cccc(C(F)(F)F)c4)cc3)cn2n1,7 +pos,test,2883,POS-C019137,COc1ccc2nc(Cl)c(-c3nnc4c(Cl)nc5ccccc5n34)cc2c1,[M+H]+,532256,532258,396.04134,19,45.0,COc1cc2cc(-c3nnc4c(Cl)nc5ccccc5n34)c(Cl)nc2cc1,4 +pos,test,2884,POS-C019142,COc1ccc2nc(NC(=O)CC3CCNCC3)sc2c1,[M+H]+,102799,102801,306.12707,150,20.0,COc1cc2c(cc1)nc(NC(=O)CC1CCNCC1)s2,4 +pos,test,2885,POS-C019150,COc1ccc2nc(SCc3cccc(I)c3)[nH]c2c1,[M+H]+,86000,86002,396.98661,17,30.0,COc1cc2c(cc1)nc(SCc1cc(I)ccc1)[nH]2,7 +pos,test,2886,POS-C019151,COc1ccc2nc(SCc3ncc(C)c(OC)c3C)[nH]c2c1,[M+H]+,523969,523971,330.12707,7,20.0,COc1cc2c(cc1)nc(SCc1ncc(C)c(OC)c1C)[nH]2,5 +pos,test,2887,POS-C019164,COc1ccc2nccc(C(=O)N3Cc4ccccc4C3)c2c1,[M+H]+,241553,241555,305.12845,19,45.0,COc1ccc2nccc(C(=O)N3Cc4ccccc4C3)c2c1,7 +pos,test,2888,POS-C019167,COc1ccc2nccc(C(=O)NCCc3ccc(F)cc3)c2c1,[M+H]+,243448,243450,325.13468,52,60.0,COc1ccc2nccc(C(=O)NCCc3ccc(F)cc3)c2c1,6 +pos,test,2889,POS-C019170,COc1ccc2nccc(C(=O)Nc3cccc(OC(F)F)c3)c2c1,[M+H]+,199968,199970,345.10452,37,20.0,COc1cc2c(C(=O)Nc3cc(OC(F)F)ccc3)ccnc2cc1,7 +pos,test,2890,POS-C019178,COc1ccc2oc(-c3ccccc3)c(O)c(=O)c2c1,[M+H]+,117933,117935,269.08083,34,60.0,COc1ccc2oc(-c3ccccc3)c(O)c(=O)c2c1,4 +pos,test,2891,POS-C019183,COc1ccc2oc(=O)c(-c3nc4ccccc4s3)cc2c1,[M+H]+,156282,156284,310.05324,20,20.0,COc1ccc2oc(=O)c(-c3nc4ccccc4s3)cc2c1,4 +pos,test,2892,POS-C019196,COc1ccc2sc(N3CCCN(S(=O)(=O)C4CC4)CC3)nc2c1,[M+H]+,463645,463647,368.10971,12,20.0,COc1ccc2sc(N3CCCN(S(=O)(=O)C4CC4)CC3)nc2c1,5 +pos,test,2893,POS-C019199,COc1ccc2sc(NCCCN3CCCC3=O)nc2c1,[M+H]+,102972,102974,306.12707,17,60.0,COc1ccc2sc(NCCCN3CCCC3=O)nc2c1,7 +pos,test,2894,POS-C019204,COc1cccc(-c2cc(-c3ccccc3)nc(N)c2C#N)c1,[M+H]+,240163,240165,302.12879,16,20.0,COc1cccc(-c2cc(-c3ccccc3)nc(N)c2C#N)c1,5 +pos,test,2895,POS-C019210,COc1cccc(-c2cc(C(=O)N3CCC(Oc4ncccc4Br)C3)n(C)n2)c1,[M+H]+,309985,309987,457.08698,90,20.0,COc1cccc(-c2cc(C(=O)N3CCC(Oc4ncccc4Br)C3)n(C)n2)c1,7 +pos,test,2896,POS-C019215,COc1cccc(-c2cc(C)c(=O)n(CCN3CCOCC3)n2)c1,[M+H]+,228231,228233,330.18122,130,60.0,COc1cccc(-c2nn(CCN3CCOCC3)c(=O)c(C)c2)c1,7 +pos,test,2897,POS-C019216,COc1cccc(-c2cc(CC(=O)N3CCCCC3C)no2)c1,[M+H]+,224485,224487,315.17032,46,60.0,COc1cccc(-c2cc(CC(=O)N3CCCCC3C)no2)c1,7 +pos,test,2898,POS-C019226,COc1cccc(-c2cc3nc(SC)n(N)c(=O)c3s2)c1,[M+H]+,59566,59568,320.05219,12,20.0,COc1cccc(-c2cc3nc(SC)n(N)c(=O)c3s2)c1,4 +pos,test,2899,POS-C019233,COc1cccc(-c2cn(CCN3CCN(C)CC3)nn2)n1,[M+H]+,111320,111322,303.19279,25,30.0,COc1cccc(-c2cn(CCN3CCN(C)CC3)nn2)n1,7 +pos,test,2900,POS-C019234,COc1cccc(-c2cn3c(n2)N(C(=O)C2CCCC2)CCC3)c1,[M+H]+,480536,480538,326.1863,31,45.0,COc1cccc(-c2cn3c(n2)N(C(=O)C2CCCC2)CCC3)c1,7 +pos,test,2901,POS-C019238,COc1cccc(-c2csc(NC(=O)c3cn(C)nc3OC)n2)c1,[M+H]+,128470,128472,345.10159,17,20.0,COc1cccc(-c2csc(NC(=O)c3cn(C)nc3OC)n2)c1,7 +pos,test,2902,POS-C019247,COc1cccc(-c2nc(CC(=O)N[C@@H](Cc3ccccc3)C(=O)O)cs2)c1OC,[M+H]+,334349,334351,427.13222,37,30.0,COc1cccc(-c2nc(CC(=O)N[C@@H](Cc3ccccc3)C(=O)O)cs2)c1OC,7 +pos,test,2903,POS-C019249,COc1cccc(-c2nc(SC)nc3sc(C(=O)O)c(N)c23)c1,[M+H]+,86134,86136,348.04711,60,30.0,COc1cccc(-c2nc(SC)nc3sc(C(=O)O)c(N)c23)c1,9 +pos,test,2904,POS-C019262,COc1cccc(-n2c(C)c(C)n3c4c(=O)[nH]c(=O)n(C)c4nc23)c1,[M+H]+,169054,169056,340.14042,81,60.0,COc1cccc(-n2c(C)c(C)n3c4c(nc23)n(C)c(=O)[nH]c4=O)c1,4 +pos,test,2905,POS-C019263,COc1cccc(-n2c(SCC(=O)O)nnc2-c2ccccn2)c1,[M+H]+,121589,121591,343.08594,77,60.0,COc1cccc(-n2c(SCC(=O)O)nnc2-c2ccccn2)c1,7 +pos,test,2906,POS-C019270,COc1cccc(/C=N/NC(=O)CCc2c(C)n[nH]c2C)c1OC,[M+H]+,188663,188665,331.17647,40,20.0,COc1cccc(/C=N/NC(=O)CCc2c(C)n[nH]c2C)c1OC,4 +pos,test,2907,POS-C019272,COc1cccc(/C=N/NC(=O)c2sc(N)nc2C)c1OC,[M+H]+,67336,67338,321.10159,54,60.0,COc1cccc(/C=N/NC(=O)c2sc(N)nc2C)c1OC,7 +pos,test,2908,POS-C019275,COc1cccc(C(=O)COc2ccc(Cc3ccccc3)cc2)c1,[M+H]+,544922,544924,333.14852,8,30.0,COc1cccc(C(=O)COc2ccc(Cc3ccccc3)cc2)c1,3 +pos,test,2909,POS-C019277,COc1cccc(C(=O)CSc2nsc(SCC(=O)c3cccc(OC)c3)c2C#N)c1,[M+H]+,329414,329416,471.05015,13,20.0,COc1cccc(C(=O)CSc2nsc(SCC(=O)c3cc(OC)ccc3)c2C#N)c1,4 +pos,test,2910,POS-C019290,COc1cccc(C(=O)N2CCN(C(C)C(=O)O)CC2)c1OC,[M+H]+,148697,148699,323.16015,97,20.0,COc1cccc(C(=O)N2CCN(C(C)C(=O)O)CC2)c1OC,6 +pos,test,2911,POS-C019297,COc1cccc(C(=O)NC(CO)CC(C)C)c1,[M+H]+,77547,77549,252.15942,24,20.0,COc1cccc(C(=O)NC(CO)CC(C)C)c1,7 +pos,test,2912,POS-C019303,COc1cccc(C(=O)NCC(=O)NC2CCC(=O)NC2C2CCCO2)c1,[M+H]+,267342,267344,376.1867,27,15.0,COc1cccc(C(=O)NCC(=O)NC2CCC(=O)NC2C2CCCO2)c1,4 +pos,test,2913,POS-C019308,COc1cccc(C(=O)NCC(c2ccco2)S(=O)(=O)c2ccc(F)c(C)c2)c1OC,[M+H]+,333915,333917,448.12246,14,60.0,COc1cccc(C(=O)NCC(c2ccco2)S(=O)(=O)c2ccc(F)c(C)c2)c1OC,7 +pos,test,2914,POS-C019310,COc1cccc(C(=O)NCC2Cc3ccccc3CO2)c1OC,[M+H]+,257687,257689,328.15433,72,20.0,COc1cccc(C(=O)NCC2Cc3ccccc3CO2)c1OC,7 +pos,test,2915,POS-C019312,COc1cccc(C(=O)NCCCN2CCOC(c3ccccc3)C2)c1OC,[M+H]+,490864,490866,385.21218,6,20.0,COc1cccc(C(=O)NCCCN2CCOC(c3ccccc3)C2)c1OC,7 +pos,test,2916,POS-C019320,COc1cccc(C(=O)NCc2ccnc(-c3cnn(C)c3)c2)c1,[M+H]+,473197,473199,323.15025,7,20.0,COc1cccc(C(=O)NCc2ccnc(-c3cnn(C)c3)c2)c1,5 +pos,test,2917,POS-C019325,COc1cccc(C(=O)N[C@H]2C[C@@](N)(C(=O)O)[C@@H]3[C@@H](C(=O)O)[C@@H]32)c1,[M+H]+,135297,135299,335.12376,33,20.0,COc1cccc(C(=O)N[C@H]2C[C@@](N)(C(=O)O)[C@@H]3[C@@H](C(=O)O)[C@@H]32)c1,7 +pos,test,2918,POS-C019330,COc1cccc(C(=O)Nc2ccc(OCCN3CCOCC3)c(-c3ccnn3C)c2)c1,[M+H]+,368972,368974,437.21833,54,20.0,COc1cccc(C(=O)Nc2cc(-c3ccnn3C)c(OCCN3CCOCC3)cc2)c1,7 +pos,test,2919,POS-C019342,COc1cccc(C(=O)c2c(N)c(C(=O)Nc3cccc(Cl)c3C)c3ccccn23)c1,[M+H]+,362166,362168,434.1266,7,15.0,COc1cccc(C(=O)c2c(N)c(C(=O)Nc3c(C)c(Cl)ccc3)c3ccccn23)c1,4 +pos,test,2920,POS-C019347,COc1cccc(C(CC(=O)O)NC(=O)c2ncoc2C)c1,[M+H]+,457354,457356,305.1132,64,20.0,COc1cccc(C(CC(=O)O)NC(=O)c2c(C)ocn2)c1,4 +pos,test,2921,POS-C019352,COc1cccc(C(CNC(C)=O)c2c[nH]c3ccccc23)c1OC,[M+H]+,483168,483170,339.17032,102,20.0,COc1cccc(C(CNC(C)=O)c2c[nH]c3ccccc23)c1OC,4 +pos,test,2922,POS-C019353,COc1cccc(C(CNS(=O)(=O)c2cccc3ccccc23)N2CCOCC2)c1,[M+H]+,547362,547364,427.1686,118,20.0,COc1cccc(C(CNS(=O)(=O)c2cccc3ccccc23)N2CCOCC2)c1,7 +pos,test,2923,POS-C019364,COc1cccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2CC2CCCO2)c1,[M+H]+,486975,486977,400.12132,44,30.0,COc1cccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2CC2CCCO2)c1,7 +pos,test,2924,POS-C019367,COc1cccc(C2CC3C(=O)C=CC2N3Cc2ccccc2)c1,[M+H]+,541984,541986,320.1645,14,60.0,COc1cccc(C2CC3C(=O)C=CC2N3Cc2ccccc2)c1,7 +pos,test,2925,POS-C019375,COc1cccc(C2CN(C(=O)[C@H]3CCCC(=O)N3)CCO2)c1,[M+H]+,187069,187071,319.16523,129,20.0,COc1cccc(C2CN(C(=O)[C@H]3CCCC(=O)N3)CCO2)c1,4 +pos,test,2926,POS-C019383,COc1cccc(CC(=O)N2C[C@H]3C[C@@H]2CC3NS(=O)(=O)c2ccccc2)c1,[M+H]+,317879,317881,401.15295,18,20.0,COc1cccc(CC(=O)N2C[C@H]3C[C@@H]2CC3NS(=O)(=O)c2ccccc2)c1,7 +pos,test,2927,POS-C019395,COc1cccc(CC2(C(=O)NC3CCCCC3O)CC3CCC2C3)c1,[M+H]+,346008,346010,358.23767,53,20.0,COc1cccc(CC2(C(=O)NC3CCCCC3O)CC3CCC2C3)c1,7 +pos,test,2928,POS-C019396,COc1cccc(CC2CCCN2C(=O)Nc2ccc(-n3nc(C)cc3C)nc2)c1,[M+H]+,492910,492912,406.22375,8,60.0,COc1cccc(CC2CCCN2C(=O)Nc2cnc(-n3nc(C)cc3C)cc2)c1,7 +pos,test,2929,POS-C019404,COc1cccc(CCC(=O)N2CCNC(=O)CC2c2ccccc2)c1OC,[M+H]+,545746,545748,383.19653,20,20.0,COc1cccc(CCC(=O)N2CCNC(=O)CC2c2ccccc2)c1OC,4 +pos,test,2930,POS-C019408,COc1cccc(CCCN2C(=O)N[C@@H](Cc3cnc[nH]3)C2=O)c1,[M+H]+,469313,469315,329.16082,23,20.0,COc1cccc(CCCN2C(=O)N[C@@H](Cc3cnc[nH]3)C2=O)c1,7 +pos,test,2931,POS-C019410,COc1cccc(CCNC(=O)C2(c3cccs3)CCCC2)c1,[M+H]+,263304,263306,330.15223,38,20.0,COc1cccc(CCNC(=O)C2(c3cccs3)CCCC2)c1,7 +pos,test,2932,POS-C019411,COc1cccc(CCNC(=O)Cc2cc(-c3ccc(F)cc3F)on2)c1,[M+H]+,277342,277344,373.13583,35,30.0,COc1cccc(CCNC(=O)Cc2noc(-c3c(F)cc(F)cc3)c2)c1,4 +pos,test,2933,POS-C019412,COc1cccc(CCNC(=O)Cn2cnc(C(C)C)cc2=O)c1,[M+H]+,228441,228443,330.18122,65,20.0,COc1cccc(CCNC(=O)Cn2cnc(C(C)C)cc2=O)c1,7 +pos,test,2934,POS-C019414,COc1cccc(CCNC(=O)NCc2ccc(-n3ccnc3)nc2)c1,[M+H]+,257172,257174,352.1768,43,45.0,COc1cccc(CCNC(=O)NCc2cnc(-n3ccnc3)cc2)c1,4 +pos,test,2935,POS-C019416,COc1cccc(CCNC(=O)[C@H]2C[C@H]3OCC[C@H]3N2)c1,[M+H]+,148198,148200,291.17032,39,20.0,COc1cccc(CCNC(=O)[C@H]2C[C@H]3OCC[C@H]3N2)c1,7 +pos,test,2936,POS-C019421,COc1cccc(CCNc2nccn3nc(C4CC4)cc23)c1,[M+H]+,218363,218365,309.17099,15,20.0,COc1cccc(CCNc2nccn3nc(C4CC4)cc23)c1,7 +pos,test,2937,POS-C019423,COc1cccc(CN(C(=O)c2cc(-c3ccc4c(c3)CCCC4)on2)C2CCS(=O)(=O)C2)c1,[M+H]+,386284,386286,481.17917,12,30.0,COc1cccc(CN(C(=O)c2noc(-c3cc4c(cc3)CCCC4)c2)C2CCS(=O)(=O)C2)c1,4 +pos,test,2938,POS-C019426,COc1cccc(CN(C)C(=O)c2ccc(C(=O)O)cn2)c1,[M+H]+,127495,127497,301.11828,80,20.0,COc1cccc(CN(C)C(=O)c2ncc(C(=O)O)cc2)c1,4 +pos,test,2939,POS-C019435,COc1cccc(CNC(=O)C2(C)CCCN(C(=O)Nc3cc(OC)cc(OC)c3)C2)c1,[M+H]+,371100,371102,442.23365,12,20.0,COc1cccc(CNC(=O)C2(C)CCCN(C(=O)Nc3cc(OC)cc(OC)c3)C2)c1,7 +pos,test,2940,POS-C019437,COc1cccc(CNC(=O)C2(C)CCN(C(=O)Nc3ccc(C)c(Cl)c3)CC2)c1,[M+H]+,357412,357414,430.18919,8,30.0,COc1cccc(CNC(=O)C2(C)CCN(C(=O)Nc3ccc(C)c(Cl)c3)CC2)c1,4 +pos,test,2941,POS-C019439,COc1cccc(CNC(=O)C2CCCN(S(=O)(=O)c3cccc4nsnc34)C2)c1,[M+H]+,287889,287891,447.11552,27,20.0,COc1cccc(CNC(=O)C2CCCN(S(=O)(=O)c3cccc4nsnc34)C2)c1,7 +pos,test,2942,POS-C019454,COc1cccc(CNC(=O)c2c(Cl)cncc2Cl)n1,[M+H]+,36385,36387,312.03011,60,20.0,COc1cccc(CNC(=O)c2c(Cl)cncc2Cl)n1,7 +pos,test,2943,POS-C019457,COc1cccc(CNC(=O)c2nnn(-c3ccc(F)cc3)n2)c1,[M+H]+,120856,120858,328.12043,36,15.0,COc1cccc(CNC(=O)c2nnn(-c3ccc(F)cc3)n2)c1,7 +pos,test,2944,POS-C019463,COc1cccc(CNCc2ccco2)c1OCC(=O)NC(C)(C)C,[M+H]+,268543,268545,347.19653,20,60.0,COc1cccc(CNCc2ccco2)c1OCC(=O)NC(C)(C)C,7 +pos,test,2945,POS-C019467,COc1cccc(CNc2ncn[nH]2)c1OCc1ccc(Cl)cc1,[M+H]+,522921,522923,345.11128,108,60.0,COc1cccc(CNc2ncn[nH]2)c1OCc1ccc(Cl)cc1,7 +pos,test,2946,POS-C019468,COc1cccc(COc2cn(C)c(C(=O)NCCc3c[nH]c4ccccc34)cc2=O)c1,[M+H]+,376723,376725,432.19178,22,45.0,COc1cccc(COc2cn(C)c(C(=O)NCCc3c[nH]c4ccccc34)cc2=O)c1,7 +pos,test,2947,POS-C019471,COc1cccc(Cc2csc(Nc3ccccn3)n2)c1,[M+H]+,124546,124548,298.10086,7,20.0,COc1cccc(Cc2csc(Nc3ccccn3)n2)c1,7 +pos,test,2948,POS-C019477,COc1cccc(N(C)C(=S)Oc2ccc3c(c2)CCCC3)n1,[M+H]+,217094,217096,329.13182,15,20.0,COc1cccc(N(C)C(=S)Oc2cc3c(cc2)CCCC3)n1,15 +pos,test,2949,POS-C019478,COc1cccc(N(C)C(=S)Oc2cccc(C(C)(C)C)c2)n1,[M+H]+,475160,475162,331.14747,10,20.0,COc1cccc(N(C)C(=S)Oc2cccc(C(C)(C)C)c2)n1,7 +pos,test,2950,POS-C019497,COc1cccc(N2CCN(C3=Nc4c(F)cccc4[C@H](CC(=O)O)N3c3cc(C(F)(F)F)ccc3OC)CC2)c1,[M+H]+,553331,553333,573.21194,59,20.0,COc1cccc(N2CCN(C3=Nc4c(cccc4F)[C@H](CC(=O)O)N3c3c(OC)ccc(C(F)(F)F)c3)CC2)c1,11 +pos,test,2951,POS-C019508,COc1cccc(N2CCN(c3ncc(Cl)cn3)CC2)c1,[M+H]+,95317,95319,305.11636,37,45.0,COc1cccc(N2CCN(c3ncc(Cl)cn3)CC2)c1,4 +pos,test,2952,POS-C019509,COc1cccc(N2CCN(c3nccn4nccc34)CC2)c1,[M+H]+,177048,177050,310.16624,41,60.0,COc1cccc(N2CCN(c3nccn4nccc34)CC2)c1,7 +pos,test,2953,POS-C019514,COc1cccc(NC(=O)C2CCCN(c3nc4ccsc4c(=O)n3-c3cccc(OC)c3)C2)c1,[M+H]+,385511,385513,491.17475,3,20.0,COc1cccc(NC(=O)C2CCCN(c3nc4c(scc4)c(=O)n3-c3cc(OC)ccc3)C2)c1,7 +pos,test,2954,POS-C019515,COc1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4[nH]c(=O)sc4c3)CC2)c1,[M+H]+,285117,285119,448.09954,46,20.0,COc1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4[nH]c(=O)sc4c3)CC2)c1,4 +pos,test,2955,POS-C019518,COc1cccc(NC(=O)CCC2CCN(c3cc(NC4CC4)ncn3)CC2)c1,[M+H]+,344647,344649,396.2394,30,60.0,COc1cccc(NC(=O)CCC2CCN(c3cc(NC4CC4)ncn3)CC2)c1,6 +pos,test,2956,POS-C019530,COc1cccc(NC(=O)N2CCN(Cc3nnnn3-c3ccccc3)CC2)c1OC,[M+H]+,320889,320891,424.20916,25,20.0,COc1cccc(NC(=O)N2CCN(Cc3nnnn3-c3ccccc3)CC2)c1OC,4 +pos,test,2957,POS-C019531,COc1cccc(NC(=O)NC(=S)NC(=O)c2ccccc2)c1,[M+H]+,516421,516423,330.09069,20,20.0,COc1cccc(NC(=O)NC(=S)NC(=O)c2ccccc2)c1,4 +pos,test,2958,POS-C019539,COc1cccc(NC(=O)NCCn2ccc(C(F)(F)F)n2)c1,[M+H]+,63589,63591,329.12199,17,20.0,COc1cccc(NC(=O)NCCn2ccc(C(F)(F)F)n2)c1,4 +pos,test,2959,POS-C019546,COc1cccc(NC(=O)c2cnn3c2NC2=C(C(=O)CC(C)(C)C2)C3c2ccccc2)c1,[M+H]+,385466,385468,443.20777,74,20.0,COc1cccc(NC(=O)c2cnn3c2NC2=C(C(=O)CC(C)(C)C2)C3c2ccccc2)c1,7 +pos,test,2960,POS-C019549,COc1cccc(NCC(=O)Nc2ncc(Cc3cccc(Cl)c3)s2)c1,[M+H]+,244888,244890,388.0881,9,60.0,COc1cccc(NCC(=O)Nc2ncc(Cc3cc(Cl)ccc3)s2)c1,7 +pos,test,2961,POS-C019551,COc1cccc(NCC(O)Cn2c3ccc(Br)cc3c3cc(Br)ccc32)c1,[M+H]+,544725,544727,502.99643,64,60.0,COc1cccc(NCC(O)Cn2c3c(cc(Br)cc3)c3c2ccc(Br)c3)c1,4 +pos,test,2962,POS-C019562,COc1cccc(Nc2ncnn3ccc(CN4CC[C@@H](N)[C@H](O)C4)c23)c1,[M+H]+,266035,266037,369.20335,48,60.0,COc1cccc(Nc2ncnn3ccc(CN4CC[C@@H](N)[C@H](O)C4)c23)c1,4 +pos,test,2963,POS-C019565,COc1cccc(OC)c1-c1cc(C(=O)O)nn1-c1ccnc2cc(Cl)ccc12,[M+H]+,303296,303298,410.09021,89,60.0,COc1cccc(OC)c1-c1cc(C(=O)O)nn1-c1ccnc2cc(Cl)ccc12,7 +pos,test,2964,POS-C019575,COc1cccc(OC)c1C(=O)NCCS(=O)(=O)N1CCN(Cc2ccccc2)CC1,[M+H]+,344520,344522,448.19007,7,30.0,COc1cccc(OC)c1C(=O)NCCS(=O)(=O)N1CCN(Cc2ccccc2)CC1,7 +pos,test,2965,POS-C019576,COc1cccc(OC)c1C(=O)NCc1ccc(-c2nc3ncccc3o2)cc1,[M+H]+,330623,330625,390.14483,13,45.0,COc1cccc(OC)c1C(=O)NCc1ccc(-c2nc3ncccc3o2)cc1,7 +pos,test,2966,POS-C019580,COc1cccc(OC)c1C(=O)Nc1cccc(NC(=O)c2ccccc2C)c1,[M+H]+,351072,351074,391.16523,5,30.0,COc1cccc(OC)c1C(=O)Nc1cccc(NC(=O)c2ccccc2C)c1,7 +pos,test,2967,POS-C019592,COc1cccc(OCC(O)CN2CCN(Cc3ccccc3)CC2)c1,[M+H]+,324061,324063,357.21727,29,20.0,COc1cccc(OCC(O)CN2CCN(Cc3ccccc3)CC2)c1,7 +pos,test,2968,POS-C019593,COc1cccc(OCC(O)CN2CCc3ccccc3C2)c1,[M+H]+,535403,535405,314.17507,10,20.0,COc1cccc(OCC(O)CN2CCc3ccccc3C2)c1,7 +pos,test,2969,POS-C019596,COc1cccc(OCCCN)c1-c1cc(Nc2cnc(C#N)cn2)n[nH]1,[M+H]+,215281,215283,366.1673,45,60.0,COc1c(-c2cc(Nc3ncc(C#N)nc3)n[nH]2)c(OCCCN)ccc1,20 +pos,test,2970,POS-C019613,COc1cccc([C@@H](C)NC(=O)c2ccc(-c3ccncc3)cc2)c1,[M+H]+,308468,308470,333.15975,83,20.0,COc1cccc([C@@H](C)NC(=O)c2ccc(-c3ccncc3)cc2)c1,5 +pos,test,2971,POS-C019659,COc1cccc2c1c(O)c(C(=O)N(C)c1ccc(C(F)(F)F)cc1)c(=O)n2C,[M+H]+,276378,276380,407.12132,12,15.0,COc1c2c(O)c(C(=O)N(C)c3ccc(C(F)(F)F)cc3)c(=O)n(C)c2ccc1,4 +pos,test,2972,POS-C019665,COc1cccc2cc(C(=O)N3CC(N4CCCC4)C3)oc12,[M+H]+,180017,180019,301.15467,55,30.0,COc1cccc2cc(C(=O)N3CC(N4CCCC4)C3)oc12,7 +pos,test,2973,POS-C019677,COc1cccc2cc(C(=O)NCC(c3ccsc3)n3nc(C)cc3C)oc12,[M+H]+,486814,486816,396.13764,29,20.0,COc1cccc2cc(C(=O)NCC(c3ccsc3)n3nc(C)cc3C)oc12,7 +pos,test,2974,POS-C019685,COc1cccc2cc(C(=O)NCc3cccnc3)c(=O)oc12,[M+H]+,159830,159832,311.10263,7,20.0,COc1cccc2cc(C(=O)NCc3cccnc3)c(=O)oc12,4 +pos,test,2975,POS-C019686,COc1cccc2cc(C(=O)Nc3ccc(C(=O)OC(C)C)cc3)c(=O)oc12,[M+H]+,486160,486162,382.12851,10,60.0,COc1cccc2cc(C(=O)Nc3ccc(C(=O)OC(C)C)cc3)c(=O)oc12,4 +pos,test,2976,POS-C019689,COc1cccc2cc(CNC(=O)C3(S(=O)(=O)c4ccc(Cl)cc4)CC3)oc12,[M+H]+,277296,277298,420.0667,10,15.0,COc1c2oc(CNC(=O)C3(S(=O)(=O)c4ccc(Cl)cc4)CC3)cc2ccc1,4 +pos,test,2977,POS-C019691,COc1cccc2ccn(CCC(=O)NCCc3cn(C)c4ccccc34)c12,[M+H]+,354736,354738,376.20195,23,20.0,COc1c2c(ccc1)ccn2CCC(=O)NCCc1cn(C)c2ccccc12,7 +pos,test,2978,POS-C019722,COc1ccccc1-c1cc(CNc2nc3cc(C)ccc3o2)on1,[M+H]+,243685,243687,336.13427,131,60.0,COc1ccccc1-c1noc(CNc2nc3c(ccc(C)c3)o2)c1,7 +pos,test,2979,POS-C019723,COc1ccccc1-c1cc(NC(=O)C(C(C)C)N2CCCC2=O)n[nH]1,[M+H]+,535764,535766,357.19212,21,30.0,COc1ccccc1-c1cc(NC(=O)C(C(C)C)N2CCCC2=O)n[nH]1,7 +pos,test,2980,POS-C019727,COc1ccccc1-c1ccc(=O)n(C2CN(C(=O)c3ccc(N4CCCC4)nn3)C2)n1,[M+H]+,354089,354091,433.19826,6,20.0,COc1ccccc1-c1ccc(=O)n(C2CN(C(=O)c3ccc(N4CCCC4)nn3)C2)n1,7 +pos,test,2981,POS-C019731,COc1ccccc1-c1ccc(C(=O)NC2CCOCC2)nc1,[M+H]+,217343,217345,313.15467,43,20.0,COc1ccccc1-c1cnc(C(=O)NC2CCOCC2)cc1,7 +pos,test,2982,POS-C019745,COc1ccccc1-c1n[nH]c(=S)n1-c1ccc(Cl)cc1,[M+H]+,83333,83335,318.04624,55,60.0,COc1ccccc1-c1n[nH]c(=S)n1-c1ccc(Cl)cc1,4 +pos,test,2983,POS-C019747,COc1ccccc1-c1nc(C(=O)NC2CCCCC2)cs1,[M+H]+,524404,524406,317.13182,11,20.0,COc1ccccc1-c1nc(C(=O)NC2CCCCC2)cs1,7 +pos,test,2984,POS-C019749,COc1ccccc1-c1nc(C2CCN(C(=O)c3cc4cc(Cl)ccc4[nH]3)CC2)no1,[M+H]+,349662,349664,437.13749,37,60.0,COc1ccccc1-c1nc(C2CCN(C(=O)c3cc4c(ccc(Cl)c4)[nH]3)CC2)no1,4 +pos,test,2985,POS-C019760,COc1ccccc1-c1nn(C)cc1C(=O)O,[M+H]+,24374,24376,233.09207,150,20.0,COc1ccccc1-c1nn(C)cc1C(=O)O,7 +pos,test,2986,POS-C019774,COc1ccccc1-c1noc(CCCC(=O)Nc2nnc(SC)s2)n1,[M+H]+,132064,132066,392.08456,8,30.0,COc1ccccc1-c1noc(CCCC(=O)Nc2nnc(SC)s2)n1,2 +pos,test,2987,POS-C019775,COc1ccccc1-c1noc(CCc2nnc3ccc(N4CCN(Cc5ccccc5)CC4)nn23)n1,[M+H]+,392535,392537,497.2408,11,20.0,COc1ccccc1-c1noc(CCc2nnc3ccc(N4CCN(Cc5ccccc5)CC4)nn23)n1,7 +pos,test,2988,POS-C019785,COc1ccccc1-n1ncc(C(=O)O)c1C,[M+H]+,24457,24459,233.09207,84,45.0,COc1ccccc1-n1ncc(C(=O)O)c1C,7 +pos,test,2989,POS-C019787,COc1ccccc1-n1ncc2c(C)nnc(SCC(=O)Nc3cccc(C)c3C)c21,[M+H]+,492157,492159,434.16452,20,60.0,COc1ccccc1-n1ncc2c(C)nnc(SCC(=O)Nc3cccc(C)c3C)c21,3 +pos,test,2990,POS-C019794,COc1ccccc1/C=N/NC(=O)c1cccc(C(=O)N/N=C/c2ccccc2OC)n1,[M+H]+,350266,350268,432.16663,88,20.0,COc1ccccc1/C=N/NC(=O)c1cccc(C(=O)N/N=C/c2ccccc2OC)n1,7 +pos,test,2991,POS-C019807,COc1ccccc1C(=O)N1CCn2c1cc1ccccc1c2=O,[M+H]+,241717,241719,321.12337,62,20.0,COc1ccccc1C(=O)N1CCn2c1cc1ccccc1c2=O,12 +pos,test,2992,POS-C019829,COc1ccccc1C(=O)NN1C(=O)C2C3C=CC(O3)C2C1=O,[M+H]+,121277,121279,315.09755,22,20.0,COc1ccccc1C(=O)NN1C(=O)C2C3C=CC(O3)C2C1=O,4 +pos,test,2993,POS-C019833,COc1ccccc1C(=O)Nc1ccc(-c2nnc(SCC(=O)Nc3ccc(C)cc3)n2C)cc1,[M+H]+,384776,384778,488.17509,44,60.0,COc1ccccc1C(=O)Nc1ccc(-c2nnc(SCC(=O)Nc3ccc(C)cc3)n2C)cc1,7 +pos,test,2994,POS-C019841,COc1ccccc1C(=O)Nc1nc2c(s1)COCC2,[M+H]+,61667,61669,291.07979,22,60.0,COc1ccccc1C(=O)Nc1nc2c(COCC2)s1,7 +pos,test,2995,POS-C019850,COc1ccccc1C(CNC(=O)c1ccc2c(c1)OCO2)OC,[M+H]+,215846,215848,330.1336,30,20.0,COc1ccccc1C(CNC(=O)c1ccc2c(c1)OCO2)OC,4 +pos,test,2996,POS-C019852,COc1ccccc1C(CNc1ncnc2ccsc12)OC,[M+H]+,517476,517478,316.11142,67,60.0,COc1ccccc1C(CNc1ncnc2ccsc12)OC,7 +pos,test,2997,POS-C019855,COc1ccccc1C(O)(C(=O)NNc1cccc(Br)n1)c1ccccc1OC,[M+H]+,307737,307739,458.07099,150,20.0,COc1ccccc1C(O)(C(=O)NNc1nc(Br)ccc1)c1ccccc1OC,4 +pos,test,2998,POS-C019860,COc1ccccc1C1(C(=O)NC(C)Cc2csc3ccccc23)CC1,[M+H]+,490174,490176,366.15223,13,30.0,COc1ccccc1C1(C(=O)NC(C)Cc2csc3ccccc23)CC1,7 +pos,test,2999,POS-C019865,COc1ccccc1C1(C(=O)NCc2nccn2-c2ccccc2)CC1,[M+H]+,310985,310987,348.17065,73,60.0,COc1ccccc1C1(C(=O)NCc2nccn2-c2ccccc2)CC1,4 +pos,test,3000,POS-C019871,COc1ccccc1C1(CNC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)CCOCC1,[M+H]+,370222,370224,459.19482,150,20.0,COc1ccccc1C1(CNC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)CCOCC1,4 +pos,test,3001,POS-C019884,COc1ccccc1CC(=O)N1CC(Oc2cc(C)oc(=O)c2)C1,[M+H]+,215858,215860,330.1336,32,30.0,COc1ccccc1CC(=O)N1CC(Oc2cc(C)oc(=O)c2)C1,4 +pos,test,3002,POS-C019897,COc1ccccc1CC(=O)Nc1ccc2c(c1)Cc1ccccc1-2,[M+H]+,330856,330858,330.14885,32,60.0,COc1ccccc1CC(=O)Nc1ccc2c(c1)Cc1ccccc1-2,7 +pos,test,3003,POS-C019912,COc1ccccc1CCNC(=O)C1CCCc2sc(NC(=O)c3ccccc3)nc21,[M+H]+,493874,493876,436.16894,5,20.0,COc1ccccc1CCNC(=O)C1CCCc2sc(NC(=O)c3ccccc3)nc21,7 +pos,test,3004,POS-C019914,COc1ccccc1CCNC(=O)Cn1cnc(C)cc1=O,[M+H]+,138688,138690,302.14992,73,60.0,COc1ccccc1CCNC(=O)Cn1cnc(C)cc1=O,4 +pos,test,3005,POS-C019919,COc1ccccc1CCNC(=O)c1n[nH]c2c1C[C@H](C)O[C@@H]2C,[M+H]+,228135,228137,330.18122,25,60.0,COc1ccccc1CCNC(=O)c1n[nH]c2c1C[C@H](C)O[C@@H]2C,7 +pos,test,3006,POS-C019924,COc1ccccc1CN(C1CC1)S(=O)(=O)c1[nH]ncc1C(=O)O,[M+H]+,458425,458427,352.09617,24,60.0,COc1ccccc1CN(C1CC1)S(=O)(=O)c1c(C(=O)O)cn[nH]1,4 +pos,test,3007,POS-C019934,COc1ccccc1CNC(=O)CN1CCC(c2nc(C)n3c2CNCC3)CC1,[M+H]+,345843,345845,398.25505,31,45.0,COc1ccccc1CNC(=O)CN1CCC(c2c3CNCCn3c(C)n2)CC1,7 +pos,test,3008,POS-C019935,COc1ccccc1CNC(=O)CSc1ccc(C)cc1,[M+H]+,177952,177954,302.12093,36,20.0,COc1ccccc1CNC(=O)CSc1ccc(C)cc1,4 +pos,test,3009,POS-C019939,COc1ccccc1CNC(=O)Cn1c(N)nc(C)cc1=O,[M+H]+,100766,100768,303.14517,109,20.0,COc1ccccc1CNC(=O)Cn1c(N)nc(C)cc1=O,7 +pos,test,3010,POS-C019940,COc1ccccc1CNC(=O)Cn1cc(OC)c(=O)cc1C,[M+H]+,524770,524772,317.14958,19,60.0,COc1ccccc1CNC(=O)Cn1cc(OC)c(=O)cc1C,7 +pos,test,3011,POS-C019953,COc1ccccc1CSc1nc2c(cc1C#N)CCCCC2,[M+H]+,253393,253395,325.13691,34,20.0,COc1ccccc1CSc1nc2c(cc1C#N)CCCCC2,4 +pos,test,3012,POS-C019954,COc1ccccc1Cn1cc(C(=O)c2ccc(C)c(C)c2)c(=O)c2ccccc21,[M+H]+,383955,383957,398.17507,14,60.0,COc1ccccc1Cn1cc(C(=O)c2ccc(C)c(C)c2)c(=O)c2ccccc21,4 +pos,test,3013,POS-C019958,COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)NCc2ccccc2)cc1,[M+H]+,334232,334234,411.1373,10,20.0,COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)NCc2ccccc2)cc1,4 +pos,test,3014,POS-C019986,COc1ccccc1N1CCN(C(=O)Cc2ccccc2)CC1,[M+H]+,258816,258818,311.1754,14,30.0,COc1ccccc1N1CCN(C(=O)Cc2ccccc2)CC1,7 +pos,test,3015,POS-C020004,COc1ccccc1N1CCN(CCCNc2cc(=O)n(C)c(=O)n2C)CC1,[M+H]+,300509,300511,388.23432,23,20.0,COc1ccccc1N1CCN(CCCNc2cc(=O)n(C)c(=O)n2C)CC1,28 +pos,test,3016,POS-C020006,COc1ccccc1N1CCN(CCN(C(=O)c2ccc(I)cc2)c2ccccn2)CC1,[M+H]+,378062,378064,543.12515,17,60.0,COc1ccccc1N1CCN(CCN(C(=O)c2ccc(I)cc2)c2ccccn2)CC1,7 +pos,test,3017,POS-C020009,COc1ccccc1N1CCN(Cc2cc(C3CC3)on2)CC1,[M+H]+,227610,227612,314.1863,29,60.0,COc1ccccc1N1CCN(Cc2cc(C3CC3)on2)CC1,6 +pos,test,3018,POS-C020013,COc1ccccc1N1CCN(Cc2sc(C)nc2C)CC1,[M+H]+,190790,190792,318.16346,30,20.0,COc1ccccc1N1CCN(Cc2sc(C)nc2C)CC1,7 +pos,test,3019,POS-C020028,COc1ccccc1N1CCN(c2nccn(C)c2=O)CC1,[M+H]+,519594,519596,301.1659,44,30.0,COc1ccccc1N1CCN(c2nccn(C)c2=O)CC1,7 +pos,test,3020,POS-C020039,COc1ccccc1NC(=O)CN1CCCC(N(C)c2ncccc2C(F)(F)F)C1,[M+H]+,319580,319582,423.20024,9,30.0,COc1ccccc1NC(=O)CN1CCCC(N(C)c2ncccc2C(F)(F)F)C1,7 +pos,test,3021,POS-C020041,COc1ccccc1NC(=O)CSc1nnc2c(n1)C1(C)CCC2C1(C)C,[M+H]+,293211,293213,385.16927,19,20.0,COc1ccccc1NC(=O)CSc1nc2c(nn1)C1CCC2(C)C1(C)C,7 +pos,test,3022,POS-C020049,COc1ccccc1NC(=O)N1CCCN(C(=O)c2cccc(F)c2)CC1,[M+H]+,539206,539208,372.1718,37,60.0,COc1ccccc1NC(=O)N1CCCN(C(=O)c2cc(F)ccc2)CC1,7 +pos,test,3023,POS-C020053,COc1ccccc1NC(=O)NCCn1nc(-c2cnccn2)cc1C1CC1,[M+H]+,288199,288201,379.1877,60,20.0,COc1ccccc1NC(=O)NCCn1nc(-c2cnccn2)cc1C1CC1,7 +pos,test,3024,POS-C020059,COc1ccccc1NC(=O)c1ccccc1Sc1ccc([N+](=O)[O-])cc1,[M+H]+,275548,275550,381.09035,18,15.0,COc1ccccc1NC(=O)c1ccccc1Sc1ccc([N+](=O)[O-])cc1,7 +pos,test,3025,POS-C020064,COc1ccccc1NCC(=O)N/N=C/c1sccc1C,[M+H]+,96409,96411,304.11142,21,20.0,COc1ccccc1NCC(=O)N/N=C/c1sccc1C,7 +pos,test,3026,POS-C020072,COc1ccccc1OCC(=O)N/N=C/c1c[nH]c2ccccc12,[M+H]+,207409,207411,324.13427,26,20.0,COc1ccccc1OCC(=O)N/N=C/c1c[nH]c2ccccc12,7 +pos,test,3027,POS-C020075,COc1ccccc1OCC(=O)N1CC2CN(c3nc4ccccc4n3C)CC2C1,[M+H]+,356169,356171,407.20777,150,20.0,COc1ccccc1OCC(=O)N1CC2CN(c3nc4ccccc4n3C)CC2C1,7 +pos,test,3028,POS-C020077,COc1ccccc1OCC(=O)N1CCCC(Oc2ncccn2)C1,[M+H]+,221693,221695,344.16048,23,15.0,COc1ccccc1OCC(=O)N1CCCC(Oc2ncccn2)C1,7 +pos,test,3029,POS-C020080,COc1ccccc1OCC(=O)N1CCOC(c2ccccc2)C1,[M+H]+,257676,257678,328.15433,73,60.0,COc1ccccc1OCC(=O)N1CCOC(c2ccccc2)C1,7 +pos,test,3030,POS-C020081,COc1ccccc1OCC(=O)N1c2ccccc2CC1C(N)=O,[M+H]+,210956,210958,327.13393,26,20.0,COc1ccccc1OCC(=O)N1c2ccccc2CC1C(N)=O,4 +pos,test,3031,POS-C020082,COc1ccccc1OCC(=O)NC1CN(c2cnccn2)C1,[M+H]+,135868,135870,315.14517,78,20.0,COc1ccccc1OCC(=O)NC1CN(c2cnccn2)C1,4 +pos,test,3032,POS-C020083,COc1ccccc1OCC(=O)NCC(c1ccccc1)c1c[nH]c2ccccc12,[M+H]+,375608,375610,401.18597,54,60.0,COc1ccccc1OCC(=O)NCC(c1ccccc1)c1c[nH]c2ccccc12,4 +pos,test,3033,POS-C020104,COc1ccccc1OCc1nc(-c2ccc3ncn(C(C)C)c3c2)no1,[M+H]+,283376,283378,365.16082,9,30.0,COc1ccccc1OCc1nc(-c2ccc3ncn(C(C)C)c3c2)no1,7 +pos,test,3034,POS-C020106,COc1ccccc1Oc1c(NS(=O)(=O)/C=C/c2ccccc2)nc(-c2ncccn2)nc1OC,[M+H]+,548654,548656,492.13362,51,60.0,COc1ccccc1Oc1c(NS(=O)(=O)/C=C/c2ccccc2)nc(-c2ncccn2)nc1OC,15 +pos,test,3035,POS-C020116,COc1ccccc1S(=O)(=O)N1CCC(S(=O)(=O)c2nccn2C)CC1,[M+H]+,146075,146077,400.09954,19,20.0,COc1ccccc1S(=O)(=O)N1CCC(S(=O)(=O)c2nccn2C)CC1,4 +pos,test,3036,POS-C020119,COc1ccccc1S(=O)(=O)NC(=O)[C@H]1CC1(C)C,[M+H]+,48013,48015,284.0951,29,60.0,COc1ccccc1S(=O)(=O)NC(=O)[C@H]1CC1(C)C,4 +pos,test,3037,POS-C020125,COc1ccccc1[C@H](CN)NC(=O)OC(C)(C)C,[M+H]+,511489,511491,267.17032,33,20.0,COc1ccccc1[C@H](CN)NC(=O)OC(C)(C)C,4 +pos,test,3038,POS-C020135,COc1ccnc(C(=O)NC(CC2CC2)C(=O)O)c1,[M+H]+,45616,45618,265.11828,32,30.0,COc1cc(C(=O)NC(CC2CC2)C(=O)O)ncc1,7 +pos,test,3039,POS-C020145,COc1ccnc(N2CCC3(CCCN(Cc4c[nH]c5ccccc45)C3=O)CC2)n1,[M+H]+,492929,492931,406.22375,56,60.0,COc1nc(N2CCC3(CCCN(Cc4c[nH]c5ccccc45)C3=O)CC2)ncc1,23 +pos,test,3040,POS-C020151,COc1ccnc(N2CCN(C(C)c3nc4ccccc4o3)CC2)c1,[M+H]+,259914,259916,339.18155,12,30.0,COc1cc(N2CCN(C(C)c3nc4ccccc4o3)CC2)ncc1,7 +pos,test,3041,POS-C020158,COc1ccnc(N2CCN(c3nccn4nc(C)cc34)CC2)n1,[M+H]+,518925,518927,326.17238,13,20.0,COc1ccnc(N2CCN(c3nccn4nc(C)cc34)CC2)n1,7 +pos,test,3042,POS-C020159,COc1ccnc(N2CCN(c3ncnc4[nH]ccc34)CC2)n1,[M+H]+,513763,513765,312.15673,89,60.0,COc1ccnc(N2CCN(c3ncnc4[nH]ccc34)CC2)n1,7 +pos,test,3043,POS-C020165,COc1ccncc1CNC(=O)N[C@@H]1C[C@H]1C1CCCCC1,[M+H]+,194237,194239,304.20195,16,20.0,COc1c(CNC(=O)N[C@@H]2C[C@H]2C2CCCCC2)cncc1,7 +pos,test,3044,POS-C020169,COc1cn(C)c(C(=O)NCc2ccc(Cl)cc2)cc1=O,[M+H]+,512897,512899,307.0844,7,20.0,COc1cn(C)c(C(=O)NCc2ccc(Cl)cc2)cc1=O,6 +pos,test,3045,POS-C020173,COc1cn(CC(=O)NC2CCS(=O)(=O)C2)c(C)cc1=O,[M+H]+,49134,49136,315.10092,53,20.0,COc1cn(CC(=O)NC2CCS(=O)(=O)C2)c(C)cc1=O,7 +pos,test,3046,POS-C020175,COc1cn(CC(=O)NCCc2ccccn2)c(C)cc1=O,[M+H]+,138668,138670,302.14992,67,20.0,COc1cn(CC(=O)NCCc2ccccn2)c(C)cc1=O,7 +pos,test,3047,POS-C020180,COc1cn(CC(=O)Nc2ccc(F)cc2F)c(CO)cc1=O,[M+H]+,87282,87284,325.09944,29,45.0,COc1cn(CC(=O)Nc2ccc(F)cc2F)c(CO)cc1=O,7 +pos,test,3048,POS-C020184,COc1cn(CC(=O)Nc2cccc(F)c2)c(CN2CCN(C(C)=O)CC2)cc1=O,[M+H]+,319689,319691,417.19326,78,20.0,COc1cn(CC(=O)Nc2cc(F)ccc2)c(CN2CCN(C(C)=O)CC2)cc1=O,6 +pos,test,3049,POS-C020193,COc1cnc(N(C)C(=O)Cc2c(Cl)cccc2Cl)nc1,[M+H]+,453604,453606,326.04576,7,15.0,COc1cnc(N(C)C(=O)Cc2c(Cl)cccc2Cl)nc1,7 +pos,test,3050,POS-C020205,COc1cnc(OC2CCN(C(=O)c3cccc(-n4cccn4)c3)CC2)nc1,[M+H]+,539084,539086,380.17172,20,15.0,COc1cnc(OC2CCN(C(=O)c3cccc(-n4cccn4)c3)CC2)nc1,7 +pos,test,3051,POS-C020208,COc1cnc(OC2CCN(C(=O)c3cncn3C)CC2)nc1,[M+H]+,104086,104088,318.15607,8,30.0,COc1cnc(OC2CCN(C(=O)c3cncn3C)CC2)nc1,7 +pos,test,3052,POS-C020225,COc1cncc(OC2CCCN(C(=O)C3CC=CCC3)C2)n1,[M+H]+,190248,190250,318.18122,24,60.0,COc1cncc(OC2CCCN(C(=O)C3CC=CCC3)C2)n1,7 +pos,test,3053,POS-C020236,COc1cncnc1NC(=O)NC1(C)CCOC1,[M+H]+,17606,17608,253.12952,29,30.0,COc1cncnc1NC(=O)NC1(C)CCOC1,4 +pos,test,3054,POS-C020256,COc1nc(CNC(=O)C2CCCCC2)nc(N2CCCC2)n1,[M+H]+,153834,153836,320.2081,24,20.0,COc1nc(CNC(=O)C2CCCCC2)nc(N2CCCC2)n1,7 +pos,test,3055,POS-C020262,COc1nc(N)c(C#N)c(-c2ccccc2)c1-c1ccccc1,[M+H]+,240146,240148,302.12879,61,45.0,COc1nc(N)c(C#N)c(-c2ccccc2)c1-c1ccccc1,7 +pos,test,3056,POS-C020264,COc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O,[M+H]+,16732,16734,298.1146,75,20.0,COc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)c2nc(N)n1,9 +pos,test,3057,POS-C020271,COc1nc(OC)nc(N(C)C2CN(c3cnccn3)C2)n1,[M+H]+,47607,47609,304.15165,19,30.0,COc1nc(OC)nc(N(C)C2CN(c3cnccn3)C2)n1,4 +pos,test,3058,POS-C020298,COc1ncc(C)cc1NC(=O)[C@H]1CCCC(=O)N1,[M+H]+,46975,46977,264.13427,35,60.0,COc1c(NC(=O)[C@H]2CCCC(=O)N2)cc(C)cn1,9 +pos,test,3059,POS-C020301,COc1ncc(Cl)cc1S(=O)(=O)Nc1ccc(F)c(C#Cc2cnc(N)nc2)c1F,[M+H]+,198266,198268,452.03902,9,45.0,COc1c(S(=O)(=O)Nc2c(F)c(C#Cc3cnc(N)nc3)c(F)cc2)cc(Cl)cn1,3 +pos,test,3060,POS-C020303,COc1ncc(F)cc1CNc1ccc(Cc2c[nH]c3ncc(C)cc23)c(F)n1,[M+H]+,306594,306596,396.16304,138,20.0,COc1c(CNc2nc(F)c(Cc3c[nH]c4ncc(C)cc34)cc2)cc(F)cn1,7 +pos,test,3061,POS-C020307,COc1ncc(NC(=O)c2ccc(F)cc2Cl)c(N(C)C)n1,[M+H]+,60426,60428,325.08621,29,45.0,COc1ncc(NC(=O)c2ccc(F)cc2Cl)c(N(C)C)n1,15 +pos,test,3062,POS-C020308,COc1ncc(NC(=O)c2ccc3c(c2)OCO3)c(OC)n1,[M+H]+,59634,59636,304.0928,54,20.0,COc1ncc(NC(=O)c2ccc3c(c2)OCO3)c(OC)n1,7 +pos,test,3063,POS-C020310,COc1ncc(NS(=O)(=O)Cc2ccccc2F)c(OC)n1,[M+H]+,451484,451486,328.07618,60,20.0,COc1ncc(NS(=O)(=O)Cc2ccccc2F)c(OC)n1,7 +pos,test,3064,POS-C020318,COc1nccc(C(=O)N2CCC(C(F)(F)F)c3ccccc32)n1,[M+H]+,120427,120429,338.11109,65,20.0,COc1nccc(C(=O)N2CCC(C(F)(F)F)c3ccccc32)n1,7 +pos,test,3065,POS-C020321,COc1nccc(C(=O)NCC2CCN(c3ccc(Cl)cc3)C2)n1,[M+H]+,174195,174197,347.12693,25,20.0,COc1nccc(C(=O)NCC2CCN(c3ccc(Cl)cc3)C2)n1,4 +pos,test,3066,POS-C020327,COc1ncccc1-c1cnn2ccc(N3CCN(C(=O)OC(C)C)CC3)nc12,[M+H]+,293707,293709,397.19826,35,20.0,COc1c(-c2c3nc(N4CCN(C(=O)OC(C)C)CC4)ccn3nc2)cccn1,7 +pos,test,3067,POS-C020333,COc1ncccc1C(=O)NCc1cccnc1-c1ccsc1,[M+H]+,162308,162310,326.09577,43,45.0,COc1ncccc1C(=O)NCc1cccnc1-c1ccsc1,7 +pos,test,3068,POS-C020334,COc1ncccc1C(=O)NCc1ccnc(-c2ccco2)c1,[M+H]+,466096,466098,310.11862,9,20.0,COc1c(C(=O)NCc2cc(-c3ccco3)ncc2)cccn1,15 +pos,test,3069,POS-C020356,COc1ncccc1NC(=O)CN1c2cccc3cccc(c23)S1(=O)=O,[M+H]+,202196,202198,370.0856,26,30.0,COc1c(NC(=O)CN2c3c4c(cccc4ccc3)S2(=O)=O)cccn1,7 +pos,test,3070,POS-C020372,COc1nccnc1NS(=O)(=O)c1ccc(NC(=O)/C=C/c2ccc([N+](=O)[O-])s2)cc1,[M+H]+,202512,202514,462.05365,59,60.0,COc1nccnc1NS(=O)(=O)c1ccc(NC(=O)/C=C/c2ccc([N+](=O)[O-])s2)cc1,4 +pos,test,3071,POS-C020380,COc1nccnc1OC1CCN(C(=O)c2ccc(Br)o2)C1,[M+H]+,60121,60123,368.02404,27,20.0,COc1nccnc1OC1CCN(C(=O)c2ccc(Br)o2)C1,4 +pos,test,3072,POS-C020382,COc1ncnc(N(C)C)c1NC(=O)NC1(C)CCOC1,[M+H]+,52340,52342,296.17172,112,60.0,COc1ncnc(N(C)C)c1NC(=O)NC1(C)CCOC1,7 +pos,test,3073,POS-C020394,COc1nn(C)cc1C(=O)N1CCCN(C2CCSC2)CC1,[M+H]+,113889,113891,325.16927,44,20.0,COc1nn(C)cc1C(=O)N1CCCN(C2CCSC2)CC1,8 +pos,test,3074,POS-C020398,COc1nn(C)cc1C(=O)NC1CN(c2nnc(C)s2)C1,[M+H]+,29904,29906,309.11282,60,20.0,COc1nn(C)cc1C(=O)NC1CN(c2nnc(C)s2)C1,7 +pos,test,3075,POS-C020400,COc1nn(C)cc1C(=O)NCC(=O)NCc1ccc(OCc2ccccc2)cc1,[M+H]+,490527,490529,409.18703,12,15.0,COc1nn(C)cc1C(=O)NCC(=O)NCc1ccc(OCc2ccccc2)cc1,7 +pos,test,3076,POS-C020410,COc1nn(C)cc1CNC(=O)C1(c2ccccc2)CC(O)C1,[M+H]+,183308,183310,316.16557,14,15.0,COc1nn(C)cc1CNC(=O)C1(c2ccccc2)CC(O)C1,7 +pos,test,3077,POS-C020413,COc1nn(C)cc1Nc1nccc(-c2c[nH]c3c(NC(=O)[C@@H](C)N4CCN(C)CC4)cccc23)n1,[M+H]+,380961,380963,490.26735,76,20.0,COc1nn(C)cc1Nc1nccc(-c2c[nH]c3c(NC(=O)[C@@H](C)N4CCN(C)CC4)cccc23)n1,3 +pos,test,3078,POS-C020418,COc1nscc1CN(C)C(=O)C1(C(=O)O)CC1,[M+H]+,15921,15923,271.0747,25,20.0,COc1nscc1CN(C)C(=O)C1(C(=O)O)CC1,4 +pos,test,3079,POS-C020421,COc1oc(C2C/C(=C/C(C)=C/c3ccc([N+](=O)[O-])cc3)CO2)c(C)c(=O)c1C,[M+H]+,336960,336962,398.15981,100,60.0,COc1c(C)c(=O)c(C)c(C2C/C(=C/C(C)=C/c3ccc([N+](=O)[O-])cc3)CO2)o1,7 +pos,test,3080,POS-C020433,CS(=O)(=O)C1CCN(C(=O)Cc2ccc3c(c2)CCO3)C1,[M+H]+,104917,104919,310.11075,22,60.0,CS(=O)(=O)C1CCN(C(=O)Cc2cc3c(cc2)OCC3)C1,4 +pos,test,3081,POS-C020439,CS(=O)(=O)C1CCN(C(=O)c2cc(-c3ccccc3)on2)C1,[M+H]+,93734,93736,321.09035,37,60.0,CS(=O)(=O)C1CCN(C(=O)c2noc(-c3ccccc3)c2)C1,4 +pos,test,3082,POS-C020447,CS(=O)(=O)C1CCN(c2nc(-c3cccnc3)nc3c2CCC3)C1,[M+H]+,524891,524893,345.13797,21,45.0,CS(=O)(=O)C1CCN(c2nc(-c3cnccc3)nc3c2CCC3)C1,4 +pos,test,3083,POS-C020459,CS(=O)(=O)CCC(N)c1nc(Cc2ccccc2)no1,[M+H]+,47099,47101,296.10634,24,60.0,CS(=O)(=O)CCC(N)c1nc(Cc2ccccc2)no1,4 +pos,test,3084,POS-C020465,CS(=O)(=O)CCn1ncc2cccc(Cl)c2c1=O,[M+H]+,11248,11250,287.02517,13,30.0,CS(=O)(=O)CCn1ncc2c(c(Cl)ccc2)c1=O,4 +pos,test,3085,POS-C020467,CS(=O)(=O)Cc1ccc(C(=O)Nc2cccc(-c3ncn[nH]3)c2)cc1,[M+H]+,165273,165275,357.10159,6,20.0,CS(=O)(=O)Cc1ccc(C(=O)Nc2cccc(-c3ncn[nH]3)c2)cc1,7 +pos,test,3086,POS-C020472,CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)N1CCOCC1)c1cccc2ccccc12,[M+H]+,366552,366554,468.15877,67,15.0,CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)N1CCOCC1)c1cccc2ccccc12,4 +pos,test,3087,POS-C020487,CS(=O)(=O)N1CCC(CNc2ncnc3[nH]ncc23)CC1,[M+H]+,31831,31833,311.12847,53,60.0,CS(=O)(=O)N1CCC(CNc2c3cn[nH]c3ncn2)CC1,7 +pos,test,3088,POS-C020500,CS(=O)(=O)N1CCCCC1C(=O)N(Cc1ccccn1)c1nc2ccccc2s1,[M+H]+,287863,287865,431.12061,20,60.0,CS(=O)(=O)N1CCCCC1C(=O)N(Cc1ccccn1)c1nc2ccccc2s1,7 +pos,test,3089,POS-C020509,CS(=O)(=O)N1CCCc2ccc(NC(=O)COc3ccc(Cl)cc3Cl)cc21,[M+H]+,208652,208654,429.04371,13,20.0,CS(=O)(=O)N1CCCc2ccc(NC(=O)COc3ccc(Cl)cc3Cl)cc21,4 +pos,test,3090,POS-C020533,CS(=O)(=O)NCCCn1nc(-c2ccc(F)cc2)ccc1=O,[M+H]+,66106,66108,326.09692,47,60.0,CS(=O)(=O)NCCCn1nc(-c2ccc(F)cc2)ccc1=O,4 +pos,test,3091,POS-C020537,CS(=O)(=O)NCc1cn(-c2cccc(C(F)(F)F)c2)nn1,[M+H]+,11453,11455,321.06276,21,20.0,CS(=O)(=O)NCc1cn(-c2cccc(C(F)(F)F)c2)nn1,7 +pos,test,3092,POS-C020548,CS(=O)(=O)Nc1ccc(F)cc1C(=O)NC1CCOCC1,[M+H]+,46798,46800,317.09658,45,20.0,CS(=O)(=O)Nc1c(C(=O)NC2CCOCC2)cc(F)cc1,4 +pos,test,3093,POS-C020565,CS(=O)(=O)c1ccc(-c2noc(CCC3CCNC3)n2)cc1,[M+H]+,459211,459213,322.12199,37,60.0,CS(=O)(=O)c1ccc(-c2noc(CCC3CCNC3)n2)cc1,4 +pos,test,3094,POS-C020571,CS(=O)(=O)c1ccc(C(O)CN2CCc3ccc(F)cc3C2)cc1,[M+H]+,216951,216953,350.12207,12,15.0,CS(=O)(=O)c1ccc(C(O)CN2CCc3c(cc(F)cc3)C2)cc1,4 +pos,test,3095,POS-C020574,CS(=O)(=O)c1ccc(CCC(=O)N2C3C=CCC2CC3)cc1,[M+H]+,469831,469833,320.13149,17,20.0,CS(=O)(=O)c1ccc(CCC(=O)N2C3C=CCC2CC3)cc1,7 +pos,test,3096,POS-C020579,CS(=O)(=O)c1ccc(F)c(C(=O)Nc2ccc(-c3nc(-c4ccccc4)n[nH]3)cc2)c1,[M+H]+,544447,544449,437.10782,3,20.0,CS(=O)(=O)c1cc(C(=O)Nc2ccc(-c3nc(-c4ccccc4)n[nH]3)cc2)c(F)cc1,5 +pos,test,3097,POS-C020585,CS(=O)(=O)c1ccc(NC(=O)c2cc(C#N)c(Sc3c(Cl)cncc3Cl)s2)cc1,[M+H]+,198145,198147,483.94124,55,45.0,CS(=O)(=O)c1ccc(NC(=O)c2cc(C#N)c(Sc3c(Cl)cncc3Cl)s2)cc1,3 +pos,test,3098,POS-C020590,CS(=O)(=O)c1ccc2c(c1)N(C(=O)c1ccc(C(F)(F)F)cn1)CCC2,[M+H]+,161723,161725,385.08282,102,20.0,CS(=O)(=O)c1cc2c(cc1)CCCN2C(=O)c1ncc(C(F)(F)F)cc1,7 +pos,test,3099,POS-C020592,CS(=O)(=O)c1ccc2nc(N(Cc3ccco3)C(=O)C3CCCCC3)sc2c1,[M+H]+,287272,287274,419.10938,14,20.0,CS(=O)(=O)c1ccc2nc(N(Cc3ccco3)C(=O)C3CCCCC3)sc2c1,6 +pos,test,3100,POS-C020596,CS(=O)(=O)c1cccc(C(=O)N(Cc2ccccc2)c2nc3c(F)cc(F)cc3s2)c1,[M+H]+,328230,328232,459.06432,15,20.0,CS(=O)(=O)c1cccc(C(=O)N(Cc2ccccc2)c2nc3c(F)cc(F)cc3s2)c1,4 +pos,test,3101,POS-C020598,CS(=O)(=O)c1cccc(CNc2nc(Nc3ccc4c(c3)CCC(=O)N4)ncc2C(F)(F)F)c1,[M+H]+,544851,544853,492.13117,150,20.0,CS(=O)(=O)c1cccc(CNc2nc(Nc3cc4c(cc3)NC(=O)CC4)ncc2C(F)(F)F)c1,5 +pos,test,3102,POS-C020610,CS(=O)(=O)c1ccnc(NC(=O)NCCC2CCC(F)(F)C2)c1,[M+H]+,73073,73075,348.11879,16,20.0,CS(=O)(=O)c1cc(NC(=O)NCCC2CCC(F)(F)C2)ncc1,7 +pos,test,3103,POS-C020614,CS(=O)(=O)c1nc(C(=O)O)c2ccccn12,[M+H]+,560011,560013,241.02775,18,15.0,CS(=O)(=O)c1nc(C(=O)O)c2ccccn12,7 +pos,test,3104,POS-C020624,CSC1=NC(C)(C)CCC(C)(C)N1,[M+H]+,6078,6080,201.142,4,20.0,CSC1=NC(C)(C)CCC(C)(C)N1,15 +pos,test,3105,POS-C020628,CSC1CC2CCC(C1)N2C(=O)Cc1c(F)cccc1Cl,[M+H]+,136641,136643,328.09327,56,20.0,CSC1CC2CCC(C1)N2C(=O)Cc1c(F)cccc1Cl,7 +pos,test,3106,POS-C020631,CSCC(C)(O)CNc1ccc(S(=O)(=O)NCC2CC2)nn1,[M+H]+,508464,508466,347.12061,65,60.0,CSCC(C)(O)CNc1nnc(S(=O)(=O)NCC2CC2)cc1,7 +pos,test,3107,POS-C020634,CSCC1CCC(C(=O)O)(n2cc(C)cn2)CC1,[M+H]+,51019,51021,269.13182,51,60.0,CSCC1CCC(C(=O)O)(n2cc(C)cn2)CC1,7 +pos,test,3108,POS-C020639,CSCC1OC(n2cnc3c(N)ncnc32)C(O)C1O,[M+H]+,16660,16662,298.09684,21,20.0,CSCC1OC(n2cnc3c(N)ncnc32)C(O)C1O,7 +pos,test,3109,POS-C020641,CSCCC(C(=O)NCc1nnc2ccccn12)n1cccc1,[M+H]+,140444,140446,330.13831,14,30.0,CSCCC(C(=O)NCc1nnc2ccccn12)n1cccc1,7 +pos,test,3110,POS-C020643,CSCCC(C(=O)Nc1ccn2nnnc2c1)n1cccc1,[M+H]+,67586,67588,317.11791,49,20.0,CSCCC(C(=O)Nc1ccn2nnnc2c1)n1cccc1,7 +pos,test,3111,POS-C020667,CSCC[C@@H](NC(=O)C1COc2ccccc2O1)C(=O)Nc1nc2ccccc2[nH]1,[M+H]+,313996,313998,427.14345,28,20.0,CSCC[C@@H](NC(=O)C1COc2ccccc2O1)C(=O)Nc1nc2ccccc2[nH]1,7 +pos,test,3112,POS-C020668,CSCC[C@@H](NC(=O)COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1)C(=O)O,[M+H]+,333251,333253,444.11115,118,20.0,CSCC[C@@H](NC(=O)COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1)C(=O)O,4 +pos,test,3113,POS-C020669,CSCC[C@@H](NC(=O)Cc1c(C)c2cc3c(-c4ccc(C)cc4)coc3cc2oc1=O)C(=O)O,[M+H]+,384808,384810,480.14754,15,15.0,CSCC[C@@H](NC(=O)Cc1c(C)c2cc3c(cc2oc1=O)occ3-c1ccc(C)cc1)C(=O)O,7 +pos,test,3114,POS-C020670,CSCC[C@@H](NC(=O)Cc1c(C)c2cc3c(-c4ccccc4)c(C)oc3cc2oc1=O)C(=O)O,[M+H]+,384800,384802,480.14754,11,15.0,CSCC[C@@H](NC(=O)Cc1c(C)c2cc3c(cc2oc1=O)oc(C)c3-c1ccccc1)C(=O)O,4 +pos,test,3115,POS-C020693,CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCNC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O,[M+H]+,417474,417476,768.33852,44,60.0,CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCNC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O,12 +pos,test,3116,POS-C020699,CSCC[C@H](NC(=O)c1ccc(Nc2nc(C)cc(C)n2)cc1)c1nnc2ccccn12,[M+H]+,355363,355365,448.1914,24,60.0,CSCC[C@H](NC(=O)c1ccc(Nc2nc(C)cc(C)n2)cc1)c1nnc2ccccn12,4 +pos,test,3117,POS-C020702,CSCC[C@H](NC(=O)c1ccc2ccn(Cc3ccccc3)c2c1)C(=O)O,[M+H]+,313209,313211,383.14239,24,15.0,CSCC[C@H](NC(=O)c1cc2c(cc1)ccn2Cc1ccccc1)C(=O)O,4 +pos,test,3118,POS-C020704,CSC[C@H]1CN(Cc2c[nH]c3c(N)ncnc23)C[C@@H]1O,[M+H]+,50661,50663,294.13831,12,20.0,CSC[C@H]1CN(Cc2c[nH]c3c2ncnc3N)C[C@@H]1O,4 +pos,test,3119,POS-C020705,CSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,[M+H]+,16647,16649,298.09684,18,20.0,CSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,4 +pos,test,3120,POS-C020707,CSCc1ccc(C(=O)Nc2nnn(Cc3ccncc3)c2C)o1,[M+H]+,517519,517521,344.11757,56,20.0,CSCc1ccc(C(=O)Nc2c(C)n(Cc3ccncc3)nn2)o1,4 +pos,test,3121,POS-C020710,CSCc1cnc(CNc2ccc3c(c2)CCCC(=O)N3)s1,[M+H]+,462999,463001,334.10423,25,20.0,CSCc1cnc(CNc2cc3c(cc2)NC(=O)CCC3)s1,4 +pos,test,3122,POS-C020725,CSc1ccc(CCC(=O)N2CCCC(c3cnn(C)c3)C2)cc1,[M+H]+,267382,267384,344.17911,18,20.0,CSc1ccc(CCC(=O)N2CCCC(c3cn(C)nc3)C2)cc1,7 +pos,test,3123,POS-C020730,CSc1ccc(CNC(=O)Cn2nc3c(N4CC(C)CC(C)C4)nccn3c2=O)cc1,[M+H]+,343653,343655,441.20672,5,20.0,CSc1ccc(CNC(=O)Cn2nc3c(N4CC(C)CC(C)C4)nccn3c2=O)cc1,7 +pos,test,3124,POS-C020737,CSc1ccc(OC2CCN(Cc3ccccc3)CC2)cc1,[M+H]+,263575,263577,314.15731,7,60.0,CSc1ccc(OC2CCN(Cc3ccccc3)CC2)cc1,7 +pos,test,3125,POS-C020748,CSc1cccc(NC(=O)c2cc(C3CCOCC3)ncn2)c1,[M+H]+,524183,524185,330.12707,39,45.0,CSc1cccc(NC(=O)c2cc(C3CCOCC3)ncn2)c1,4 +pos,test,3126,POS-C020755,CSc1ccccc1C(=O)N1CCC(c2cccs2)CC1,[M+H]+,524318,524320,318.09808,14,60.0,CSc1ccccc1C(=O)N1CCC(c2cccs2)CC1,7 +pos,test,3127,POS-C020762,CSc1ccccc1NC(=O)C1(c2cccs2)CCCC1,[M+H]+,524321,524323,318.09808,19,60.0,CSc1ccccc1NC(=O)C1(c2cccs2)CCCC1,4 +pos,test,3128,POS-C020764,CSc1ccccc1NC(=O)Nc1cn(C)c2ccccc12,[M+H]+,168566,168568,312.11651,12,15.0,CSc1ccccc1NC(=O)Nc1cn(C)c2ccccc12,4 +pos,test,3129,POS-C020766,CSc1ccccc1NC(=O)c1ccc2nc(C3CC3)cn2n1,[M+H]+,165471,165473,325.11176,27,45.0,CSc1ccccc1NC(=O)c1ccc2nc(C3CC3)cn2n1,7 +pos,test,3130,POS-C020775,CSc1nc(=O)c(-c2ccccc2)n[nH]1,[M+H]+,9568,9570,220.05391,33,20.0,CSc1nc(=O)c(-c2ccccc2)n[nH]1,7 +pos,test,3131,POS-C020776,CSc1nc(=O)c(-c2ccccc2N)n[nH]1,[M+H]+,446691,446693,235.06481,27,20.0,CSc1nc(=O)c(-c2ccccc2N)n[nH]1,7 +pos,test,3132,POS-C020780,CSc1nc(=O)c2c([nH]1)NC(=O)CC2c1ccc(C)cc1,[M+H]+,90529,90531,302.09577,91,60.0,CSc1nc(=O)c2c(NC(=O)CC2c2ccc(C)cc2)[nH]1,7 +pos,test,3133,POS-C020781,CSc1nc(=S)n(Cc2ccccc2)c(C)c1C(C)=O,[M+H]+,457439,457441,305.07768,17,20.0,CSc1nc(=S)n(Cc2ccccc2)c(C)c1C(C)=O,4 +pos,test,3134,POS-C020782,CSc1nc(C(F)F)cc(N2CCN(c3ccc(C#N)nc3)CC2)n1,[M+H]+,126097,126099,363.1198,112,45.0,CSc1nc(C(F)F)cc(N2CCN(c3cnc(C#N)cc3)CC2)n1,4 +pos,test,3135,POS-C020790,CSc1nc(C)cc(N2CC(COc3cccnc3)C2)n1,[M+H]+,101225,101227,303.12741,21,45.0,CSc1nc(C)cc(N2CC(COc3cccnc3)C2)n1,7 +pos,test,3136,POS-C020804,CSc1nc(N)nc(SCC(=O)c2ccc3c(c2)OCO3)c1C#N,[M+H]+,456054,456056,361.04236,111,20.0,CSc1c(C#N)c(SCC(=O)c2cc3c(cc2)OCO3)nc(N)n1,4 +pos,test,3137,POS-C020811,CSc1nc(O)c(Cc2ccccc2)c(=O)[nH]1,[M+H]+,449381,449383,249.06922,7,20.0,CSc1nc(O)c(Cc2ccccc2)c(=O)[nH]1,7 +pos,test,3138,POS-C020814,CSc1nc2c(c(=O)n1-c1cc(C)cc(C)c1)SC(C)C2,[M+H]+,135397,135399,319.09333,55,60.0,CSc1nc2c(c(=O)n1-c1cc(C)cc(C)c1)SC(C)C2,15 +pos,test,3139,POS-C020816,CSc1nc2c(c(=O)n1CCc1ccccc1)SC(C)C2,[M+H]+,135382,135384,319.09333,9,15.0,CSc1nc2c(c(=O)n1CCc1ccccc1)SC(C)C2,7 +pos,test,3140,POS-C020821,CSc1nc2ccc(NC(=O)c3ccccc3C)cc2s1,[M+H]+,121405,121407,315.06203,25,45.0,CSc1nc2ccc(NC(=O)c3ccccc3C)cc2s1,6 +pos,test,3141,POS-C020823,CSc1nc2ccc(S(=O)(=O)NCCOc3ccc(Cl)cc3)cc2s1,[M+H]+,516236,516238,415.00061,27,60.0,CSc1nc2c(cc(S(=O)(=O)NCCOc3ccc(Cl)cc3)cc2)s1,4 +pos,test,3142,POS-C020824,CSc1nc2ccc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc2s1,[M+H]+,247302,247304,447.06138,25,20.0,CSc1nc2ccc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc2s1,7 +pos,test,3143,POS-C020830,CSc1nc2scc(-c3ccc(Cl)cc3)c2c(=O)[nH]1,[M+H]+,54755,54757,308.99176,8,60.0,CSc1nc2scc(-c3ccc(Cl)cc3)c2c(=O)[nH]1,4 +pos,test,3144,POS-C020833,CSc1ncc(Br)c(N2CCCC2C(N)=O)n1,[M+H]+,3090,3092,317.00662,42,45.0,CSc1ncc(Br)c(N2CCCC2C(N)=O)n1,7 +pos,test,3145,POS-C020844,CSc1ncc(C)c(OCC2CCN(C3CCN(C(C)C)C3=O)CC2)n1,[M+H]+,272352,272354,379.21622,14,15.0,CSc1ncc(C)c(OCC2CCN(C3CCN(C(C)C)C3=O)CC2)n1,4 +pos,test,3146,POS-C020851,CSc1nccc(N2CCCC(NS(=O)(=O)C3CC3)C2)n1,[M+H]+,51563,51565,329.11004,76,60.0,CSc1nccc(N2CCCC(NS(=O)(=O)C3CC3)C2)n1,6 +pos,test,3147,POS-C020854,CSc1nccc(N2CCN(c3ccccc3F)CC2)n1,[M+H]+,95939,95941,305.12307,14,45.0,CSc1nccc(N2CCN(c3ccccc3F)CC2)n1,6 +pos,test,3148,POS-C020858,CSc1nccc(SCc2ccc(Cl)cc2Cl)n1,[M+H]+,21532,21534,316.97352,42,20.0,CSc1nccc(SCc2ccc(Cl)cc2Cl)n1,4 +pos,test,3149,POS-C020862,CSc1ncccc1C(=O)N1CCCN(C2CCOC2)CC1,[M+H]+,150523,150525,322.15837,44,60.0,CSc1ncccc1C(=O)N1CCCN(C2CCOC2)CC1,7 +pos,test,3150,POS-C020867,CSc1ncccc1C(=O)NCC1(c2ccsc2)CC1,[M+H]+,457433,457435,305.07768,21,30.0,CSc1ncccc1C(=O)NCC1(c2ccsc2)CC1,7 +pos,test,3151,POS-C020872,CSc1nn(-c2ccccc2)c2ncnc(Nc3ccc(F)cc3)c12,[M+H]+,200217,200219,352.10267,60,60.0,CSc1nn(-c2ccccc2)c2ncnc(Nc3ccc(F)cc3)c12,5 +pos,test,3152,POS-C020874,CSc1nnc(C)c(=O)n1COC(=O)COc1ccccc1F,[M+H]+,61321,61323,340.07618,58,20.0,CSc1nnc(C)c(=O)n1COC(=O)COc1ccccc1F,4 +pos,test,3153,POS-C020880,CSc1nnc(NC(=O)CSc2nnnn2C)s1,[M+H]+,434451,434453,304.01035,25,15.0,CSc1nnc(NC(=O)CSc2nnnn2C)s1,4 +pos,test,3154,POS-C020881,CSc1nnc2c(n1)OC(C1CC=C(C)CC1C)Nc1ccccc1-2,[M+H]+,260618,260620,355.15871,107,60.0,CSc1nc2c(nn1)-c1ccccc1NC(C1CC=C(C)CC1C)O2,7 +pos,test,3155,POS-C020882,CSc1nnc2n1CCCN2C(=O)c1ccc(Cl)cc1,[M+H]+,39670,39672,309.05714,13,15.0,CSc1nnc2n1CCCN2C(=O)c1ccc(Cl)cc1,7 +pos,test,3156,POS-C020894,C[C@@H](C(=O)O)N(C)S(=O)(=O)Cc1cccc2cccnc12,[M+H]+,66732,66734,309.09035,107,20.0,C[C@@H](C(=O)O)N(C)S(=O)(=O)Cc1c2ncccc2ccc1,4 +pos,test,3157,POS-C020895,C[C@@H](C(=O)O)N(C)S(=O)(=O)c1ccc2c(c1)CCC2,[M+H]+,48005,48007,284.0951,55,15.0,C[C@@H](C(=O)O)N(C)S(=O)(=O)c1cc2c(cc1)CCC2,4 +pos,test,3158,POS-C020902,C[C@@H](CN1CCC(Cc2ccccc2)CC1)[C@@H](O)c1ccc(O)cc1,[M+H]+,491026,491028,340.2271,51,20.0,C[C@@H](CN1CCC(Cc2ccccc2)CC1)[C@@H](O)c1ccc(O)cc1,7 +pos,test,3159,POS-C020907,C[C@@H](CO)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H]5CC[C@]43C)[C@H]2O)CO1,[M+H]+,424339,424341,979.54722,14,15.0,C[C@@H](CO)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H]5CC[C@]43C)[C@H]2O)CO1,4 +pos,test,3160,POS-C020911,C[C@@H](Cc1nc2c(cnn2-c2ccccc2Cl)c(=O)[nH]1)C(F)(F)F,[M+H]+,512039,512041,357.07245,10,20.0,C[C@@H](Cc1nc2c(cnn2-c2ccccc2Cl)c(=O)[nH]1)C(F)(F)F,4 +pos,test,3161,POS-C020913,C[C@@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)O,[M+H]+,442622,442624,288.08562,65,60.0,C[C@@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)O,7 +pos,test,3162,POS-C020918,C[C@@H](N=C(NC#N)Nc1ccc(C#N)cc1)C(C)(C)C,[M+H]+,103609,103611,270.17132,35,60.0,C[C@@H](N=C(NC#N)Nc1ccc(C#N)cc1)C(C)(C)C,4 +pos,test,3163,POS-C020922,C[C@@H](NC(=O)N1CCOC(C(N)=O)C1)c1ccc(Br)cc1,[M+H]+,454698,454700,356.06043,45,20.0,C[C@@H](NC(=O)N1CCOC(C(N)=O)C1)c1ccc(Br)cc1,4 +pos,test,3164,POS-C020929,C[C@@H](NC(=O)c1cc2cc(F)ccc2o1)C(=O)O,[M+H]+,21907,21909,252.06666,40,20.0,C[C@@H](NC(=O)c1cc2c(ccc(F)c2)o1)C(=O)O,4 +pos,test,3165,POS-C020932,C[C@@H](NC(=O)c1ccc2sccc2c1)C(=O)O,[M+H]+,23288,23290,250.05324,136,20.0,C[C@@H](NC(=O)c1cc2c(cc1)scc2)C(=O)O,7 +pos,test,3166,POS-C020934,C[C@@H](NC(=O)c1ccn2cc(C(F)(F)F)nc2c1)C(=O)O,[M+H]+,448948,448950,302.0747,67,60.0,C[C@@H](NC(=O)c1cc2nc(C(F)(F)F)cn2cc1)C(=O)O,4 +pos,test,3167,POS-C020936,C[C@@H](NC(=O)c1csc2c1CCCC2)C(=O)O,[M+H]+,28421,28423,254.08454,15,15.0,C[C@@H](NC(=O)c1csc2c1CCCC2)C(=O)O,4 +pos,test,3168,POS-C020944,C[C@@H](Nc1nc(N[C@H](C)C(F)(F)F)nc(-c2cccc(Cl)n2)n1)C(F)(F)F,[M+H]+,58766,58768,415.08672,6,20.0,C[C@@H](Nc1nc(N[C@H](C)C(F)(F)F)nc(-c2nc(Cl)ccc2)n1)C(F)(F)F,5 +pos,test,3169,POS-C020947,C[C@@H](O)CNS(=O)(=O)c1ccc(C(C)(C)C)nc1,[M+H]+,506370,506372,273.12674,150,20.0,C[C@@H](O)CNS(=O)(=O)c1cnc(C(C)(C)C)cc1,7 +pos,test,3170,POS-C020948,C[C@@H](O)[C@@H](C)Oc1nc(Nc2ccc(S(=N)(=O)C3CC3)cc2)ncc1C(F)(F)F,[M+H]+,220485,220487,431.13592,21,30.0,C[C@@H](O)[C@@H](C)Oc1nc(Nc2ccc(S(=N)(=O)C3CC3)cc2)ncc1C(F)(F)F,7 +pos,test,3171,POS-C020957,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)Nc4cccc(C(=O)O)c4)C3)[C@H](C)[C@H]12,[M+H]+,339870,339872,476.1486,9,20.0,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)Nc4cccc(C(=O)O)c4)C3)[C@H](C)[C@H]12,4 +pos,test,3172,POS-C020967,C[C@@H](Oc1cc(NS(=O)(=O)N2CCC2)nc(SCc2cccc(F)c2F)n1)[C@@H](O)CO,[M+H]+,223659,223661,477.10724,26,60.0,C[C@@H](Oc1nc(SCc2c(F)c(F)ccc2)nc(NS(=O)(=O)N2CCC2)c1)[C@@H](O)CO,6 +pos,test,3173,POS-C020969,C[C@@H](Oc1ccc2[nH]nc(/C=C/c3cnn(CCO)c3)c2c1)c1c(Cl)cncc1Cl,[M+H]+,485929,485931,444.09886,150,45.0,C[C@@H](Oc1cc2c(cc1)[nH]nc2/C=C/c1cn(CCO)nc1)c1c(Cl)cncc1Cl,4 +pos,test,3174,POS-C020971,C[C@@H](Oc1cncc(-c2cnc(N)nc2)c1)c1c(Cl)ccc(F)c1Cl,[M+H]+,157173,157175,379.05232,42,60.0,C[C@@H](Oc1cncc(-c2cnc(N)nc2)c1)c1c(Cl)ccc(F)c1Cl,7 +pos,test,3175,POS-C020972,C[C@@H]([C@@H](O)c1ccc(O)cc1)N1CCC(O)(c2ccccc2)CC1,[M+H]+,295932,295934,328.19072,28,60.0,C[C@@H]([C@@H](O)c1ccc(O)cc1)N1CCC(O)(c2ccccc2)CC1,7 +pos,test,3176,POS-C020977,C[C@@H](c1ccc2nccn2c1)n1nnc2ncc(-c3cnn(C)c3)nc21,[M+H]+,162962,162964,346.15232,55,60.0,C[C@@H](c1cn2ccnc2cc1)n1nnc2ncc(-c3cn(C)nc3)nc21,15 +pos,test,3177,POS-C020997,C[C@@H]1CCC2C(C)(C)[C@H](O)[C@H](O)C[C@]2(C)[C@@]12Cc1c(O)cc3c(c1O2)CN(CCCC(=O)O)C3=O,[M+H]+,396239,396241,488.26428,8,20.0,C[C@@H]1CCC2C(C)(C)[C@H](O)[C@H](O)C[C@]2(C)[C@@]12Cc1c(O)cc3C(=O)N(CCCC(=O)O)Cc3c1O2,7 +pos,test,3178,POS-C021001,C[C@@H]1CCC[C@H](C)N1CCCC(O)(c1ccccc1)c1ccccn1,[M+H]+,344979,344981,339.24309,14,20.0,C[C@@H]1CCC[C@H](C)N1CCCC(O)(c1ccccc1)c1ccccn1,15 +pos,test,3179,POS-C021015,C[C@@H]1CC[C@@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C,[M+H]+,500008,500010,884.50021,4,20.0,C[C@@H]1CC[C@@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C,7 +pos,test,3180,POS-C021019,C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C,[M+H]+,419188,419190,723.4314,22,60.0,C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C,7 +pos,test,3181,POS-C021023,C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C,[M+H]+,500286,500288,1015.54722,13,20.0,C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C,4 +pos,test,3182,POS-C021028,C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC(=O)[C@]3(C)[C@H]1[C@@H]2C,[M+H]+,396376,396378,427.28429,6,20.0,C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC(=O)[C@]3(C)[C@H]1[C@@H]2C,2 +pos,test,3183,POS-C021031,C[C@@H]1CC[C@@]23CC[C@]4(C)[C@@](C=CC5[C@@]6(C)CC[C@H](O)C(C)(C)C6CC[C@]54C)(OC2=O)C3[C@H]1C,[M+H]+,407335,407337,455.35197,27,30.0,C[C@@H]1CC[C@@]23CC[C@]4(C)[C@@](C=CC5[C@@]6(C)CC[C@H](O)C(C)(C)C6CC[C@]54C)(OC2=O)C3[C@H]1C,4 +pos,test,3184,POS-C021036,C[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)[C@@H]2[C@]1(C)O,[M+H]+,499813,499815,827.44236,24,60.0,C[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)[C@@H]2[C@]1(C)O,4 +pos,test,3185,POS-C021037,C[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5CC[C@]43C)C2[C@H]1C,[M+H]+,424079,424081,959.52101,11,60.0,C[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5CC[C@]43C)C2[C@H]1C,4 +pos,test,3186,POS-C021050,C[C@@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)COc1ccc(Cl)cc1NC(N)=O,[M+H]+,316827,316829,435.15937,44,60.0,C[C@@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)COc1c(NC(N)=O)cc(Cl)cc1,12 +pos,test,3187,POS-C021054,C[C@@H]1CN(Cc2cn[nH]c2-c2ccc(C#N)cc2)CCN1c1ccc(C(F)(F)F)cn1,[M+H]+,332586,332588,427.18525,26,60.0,C[C@@H]1CN(Cc2c(-c3ccc(C#N)cc3)[nH]nc2)CCN1c1ncc(C(F)(F)F)cc1,7 +pos,test,3188,POS-C021059,C[C@@H]1CN(c2ncc(-c3cccc(Cl)c3Cl)c(N)n2)C[C@H](C)N1,[M+H]+,136578,136580,352.10903,135,20.0,C[C@@H]1CN(c2ncc(-c3c(Cl)c(Cl)ccc3)c(N)n2)C[C@H](C)N1,4 +pos,test,3189,POS-C021062,C[C@@H]1CNCCN1C(=O)Cn1cnc2c(N)ncnc21,[M+H]+,506157,506159,276.15673,43,45.0,C[C@@H]1CNCCN1C(=O)Cn1cnc2c(N)ncnc21,7 +pos,test,3190,POS-C021065,C[C@@H]1COC(Nc2ccc3ncnc(Nc4ccc(OCc5nccs5)c(Cl)c4)c3c2)=N1,[M+H]+,330070,330072,467.10515,15,20.0,C[C@@H]1COC(Nc2cc3c(cc2)ncnc3Nc2cc(Cl)c(OCc3nccs3)cc2)=N1,7 +pos,test,3191,POS-C021068,C[C@@H]1COCCN1Cc1cn(-c2cnn(C)c2)nn1,[M+H]+,31753,31755,263.16148,117,20.0,C[C@@H]1COCCN1Cc1cn(-c2cn(C)nc2)nn1,7 +pos,test,3192,POS-C021070,C[C@@H]1COCCN1c1cc(=O)n2c(n1)N(Cc1cncc(Cl)c1)[C@@H](C(F)(F)F)CC2,[M+H]+,254772,254774,444.14086,3,20.0,C[C@@H]1COCCN1c1cc(=O)n2CC[C@H](C(F)(F)F)N(Cc3cc(Cl)cnc3)c2n1,5 +pos,test,3193,POS-C021081,C[C@@H]1C[C@H]2O[C@@]3(O[C@@H]2C(C)(C)O)[C@H](O)[C@@]2(C)[C@@H]4CC[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]56C[C@@]46CC[C@]2(C)[C@@H]13,[M+H]+,415655,415657,621.39971,4,60.0,C[C@@H]1C[C@H]2O[C@@]3(O[C@@H]2C(C)(C)O)[C@H](O)[C@@]2(C)[C@@H]4CC[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]56C[C@@]46CC[C@]2(C)[C@@H]13,3 +pos,test,3194,POS-C021084,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O,[M+H]+,491097,491099,473.17351,82,20.0,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O,12 +pos,test,3195,POS-C021097,C[C@@H]1O[C@@H](OC2C(Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)OC(CO)C(O)C2O)[C@H](O)[C@H](O)[C@H]1O,[M+H]+,393653,393655,595.16575,12,20.0,C[C@@H]1O[C@@H](OC2C(Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)OC(CO)C(O)C2O)[C@H](O)[C@H](O)[C@H]1O,7 +pos,test,3196,POS-C021101,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)/C=C/c3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](OC(=O)/C=C/c2ccccc2)[C@H]1O,[M+H]+,406364,406366,587.2123,3,20.0,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)/C=C/c3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](OC(=O)/C=C/c2ccccc2)[C@H]1O,1 +pos,test,3197,POS-C021106,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OCCc3ccc(O)c(O)c3)[C@H](OC(=O)/C=C/c3ccc(O)c(O)c3)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,[M+H]+,403702,403704,625.2127,17,20.0,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OCCc3ccc(O)c(O)c3)[C@H](OC(=O)/C=C/c3ccc(O)c(O)c3)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,4 +pos,test,3198,POS-C021121,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,[M+H]+,412973,412975,741.22366,10,15.0,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,7 +pos,test,3199,POS-C021122,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@H]2OC(=O)/C=C/c2ccc(O)cc2)[C@H](O)[C@H](O)[C@H]1O,[M+H]+,420598,420600,887.26043,12,20.0,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@H]2OC(=O)/C=C/c2ccc(O)cc2)[C@H](O)[C@H](O)[C@H]1O,7 +pos,test,3200,POS-C021138,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O,[M+H]+,403612,403614,625.2127,3,60.0,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3cc(O)c(O)cc3)O[C@H](CO)[C@H]2OC(=O)/C=C/c2cc(O)c(O)cc2)[C@H](O)[C@H](O)[C@H]1O,2 +pos,test,3201,POS-C021141,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](OC(=O)[C@]56CCC(C)(C)C[C@H]5C5=CCC7[C@@]8(C)C[C@H](O)[C@H](O[C@@H]9O[C@@H](C)[C@H](O)[C@@H](O)[C@H]9O)[C@@](C)(CO)C8CC[C@@]7(C)[C@]5(C)C[C@H]6O)O[C@H](C)[C@H](O)[C@@H]4O)O[C@H]3C)OC[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,[M+H]+,500539,500541,1221.62626,9,60.0,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](OC(=O)[C@]56CCC(C)(C)C[C@H]5C5=CCC7[C@@]8(C)C[C@H](O)[C@H](O[C@@H]9O[C@@H](C)[C@H](O)[C@@H](O)[C@H]9O)[C@@](C)(CO)C8CC[C@@]7(C)[C@]5(C)C[C@H]6O)O[C@H](C)[C@H](O)[C@@H]4O)O[C@H]3C)OC[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,7 +pos,test,3202,POS-C021153,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CCC6[C@@]7(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C7[C@H](O)C[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,[M+H]+,424159,424161,975.51592,24,20.0,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CCC6[C@@]7(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C7[C@H](O)C[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,7 +pos,test,3203,POS-C021181,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O,[M+H]+,423415,423417,913.51553,100,20.0,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O,7 +pos,test,3204,POS-C021183,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,[M+H]+,556967,556969,1075.56835,26,20.0,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,7 +pos,test,3205,POS-C021184,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O,[M+H]+,500611,500613,1237.62117,36,20.0,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O,7 +pos,test,3206,POS-C021188,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@]4(C)[C@H]5CC=C6[C@@H]7CC(C)(C)CC[C@]7(C(=O)O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O[C@@H]9O[C@@H](C)[C@H](O)[C@@H](O)[C@H]9O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)CC[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)OC[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,[M+H]+,428383,428385,1367.68417,20,15.0,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@]4(C)[C@H]5CC=C6[C@@H]7CC(C)(C)CC[C@]7(C(=O)O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O[C@@H]9O[C@@H](C)[C@H](O)[C@@H](O)[C@H]9O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)CC[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)OC[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,7 +pos,test,3207,POS-C021191,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](C(=O)O)O[C@@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC[C@]57OC[C@@]8(CCC(C)(C)CC85)[C@H](O)C[C@]76C)C4(C)C)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)O[C@H](CO)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,[M+H]+,500587,500589,1237.62117,7,60.0,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](C(=O)O)O[C@@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC[C@]57OC[C@@]8(CCC(C)(C)CC85)[C@H](O)C[C@]76C)C4(C)C)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)O[C@H](CO)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,7 +pos,test,3208,POS-C021197,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)[C@@H](CC[C@]6(C)[C@@H]5CC=C5[C@@H]7CC(C)(C)C[C@@H](O)[C@]7(C)CC[C@]56C)[C@@]4(C)CO)O[C@H](C(=O)O)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,[M+H]+,424054,424056,943.52609,49,60.0,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)[C@@H](CC[C@]6(C)[C@@H]5CC=C5[C@@H]7CC(C)(C)C[C@@H](O)[C@]7(C)CC[C@]56C)[C@@]4(C)CO)O[C@H](C(=O)O)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,7 +pos,test,3209,POS-C021222,C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](OC(=O)/C=C/c2ccc(O)cc2)[C@H]1OC(=O)/C=C/c1ccc(O)cc1,[M+H]+,499448,499450,725.18648,20,15.0,C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](OC(=O)/C=C/c2ccc(O)cc2)[C@H]1OC(=O)/C=C/c1ccc(O)cc1,7 +pos,test,3210,POS-C021228,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)cc4)oc3c2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O,[M+H]+,394091,394093,611.16066,18,20.0,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)cc4)oc3c2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O,7 +pos,test,3211,POS-C021235,C[C@@H]1O[C@@H](Oc2ccc(-c3coc4cc(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)ccc4c3=O)cc2)[C@H](O)[C@H](O)[C@H]1O,[M+H]+,393318,393320,547.181,6,20.0,C[C@@H]1O[C@@H](Oc2ccc(-c3coc4c(ccc(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)c4)c3=O)cc2)[C@H](O)[C@H](O)[C@H]1O,7 +pos,test,3212,POS-C021243,C[C@@H]1[C@H](O)[C@@H]2OC(=O)C3=C2[C@H](CCC3)[C@@]12C[C@@H](c1ccoc1)OC2=O,[M+H]+,534189,534191,345.13326,71,60.0,C[C@@H]1[C@H](O)[C@@H]2OC(=O)C3=C2[C@H](CCC3)[C@@]12C[C@@H](c1cocc1)OC2=O,7 +pos,test,3213,POS-C021246,C[C@@](N)(C(=O)O)C1CCCCC1,[M+H]+,443312,443314,172.13321,73,20.0,C[C@@](N)(C(=O)O)C1CCCCC1,4 +pos,test,3214,POS-C021256,C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(Cl)ncnc21,[M+H]+,14140,14142,301.06981,11,20.0,C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(Cl)ncnc21,4 +pos,test,3215,POS-C021260,C[C@@]12C[C@]3(O)O[C@H](O1)[C@]1(COC(=O)c4ccccc4)[C@H]3C[C@@]12O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,[M+H]+,358200,358202,481.17044,14,60.0,C[C@@]12C[C@]3(O)O[C@H](O1)[C@]1(COC(=O)c4ccccc4)[C@H]3C[C@@]12O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,4 +pos,test,3216,POS-C021263,C[C@H](C(=O)O)c1cccc(C(=O)c2ccccc2)c1,[M+H]+,121855,121857,255.10157,17,30.0,C[C@H](C(=O)O)c1cc(C(=O)c2ccccc2)ccc1,4 +pos,test,3217,POS-C021265,C[C@H](CC(=O)C[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O,[M+H]+,553997,553999,517.31598,6,20.0,C[C@H](CC(=O)C[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O,2 +pos,test,3218,POS-C021271,C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,[M+H]+,390036,390038,450.3214,18,15.0,C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,4 +pos,test,3219,POS-C021272,C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,[M+H]+,551944,551946,466.31631,84,20.0,C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,7 +pos,test,3220,POS-C021278,C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,[M+H]+,390348,390350,500.30403,15,20.0,C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,12 +pos,test,3221,POS-C021279,C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,[M+H]+,390470,390472,516.29895,15,20.0,C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,7 +pos,test,3222,POS-C021316,C[C@H](NC(=O)C(C)(C)Oc1ccc(C(F)(F)F)cn1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1,[M+H]+,391301,391303,516.16602,21,20.0,C[C@H](NC(=O)C(C)(C)Oc1ncc(C(F)(F)F)cc1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1,4 +pos,test,3223,POS-C021318,C[C@H](NC(=O)C(Cc1c[nH]c2ccccc12)NC(N)=O)c1ccccc1,[M+H]+,287582,287584,351.18155,64,20.0,C[C@H](NC(=O)C(Cc1c[nH]c2ccccc12)NC(N)=O)c1ccccc1,4 +pos,test,3224,POS-C021320,C[C@H](NC(=O)C1CCCCC1)C(=O)O,[M+H]+,5777,5779,200.12812,18,15.0,C[C@H](NC(=O)C1CCCCC1)C(=O)O,4 +pos,test,3225,POS-C021334,C[C@H](NC(=O)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1)c1cccs1,[M+H]+,178308,178310,458.02022,72,20.0,C[C@H](NC(=O)N1CCN(S(=O)(=O)c2cc(Br)ccc2)CC1)c1cccs1,4 +pos,test,3226,POS-C021335,C[C@H](NC(=O)NC1CCC2CCCC2C1)c1nc2ccccc2[nH]1,[M+H]+,268767,268769,327.21794,12,20.0,C[C@H](NC(=O)NC1CCC2CCCC2C1)c1nc2ccccc2[nH]1,7 +pos,test,3227,POS-C021338,C[C@H](NC(=O)OCc1ccccc1)c1ncc(-c2ccccc2)[nH]1,[M+H]+,249389,249391,322.155,5,20.0,C[C@H](NC(=O)OCc1ccccc1)c1ncc(-c2ccccc2)[nH]1,7 +pos,test,3228,POS-C021339,C[C@H](NC(=O)[C@@H](C)n1cnc2ccccc2c1=O)C(=O)NCCc1c[nH]c2ccccc12,[M+H]+,366670,366672,432.20302,5,60.0,C[C@H](NC(=O)[C@@H](C)n1cnc2ccccc2c1=O)C(=O)NCCc1c[nH]c2ccccc12,7 +pos,test,3229,POS-C021342,C[C@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)O,[M+H]+,413542,413544,859.39044,55,20.0,C[C@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)O,6 +pos,test,3230,POS-C021351,C[C@H](NC(=O)c1ccccc1C(=O)O)c1ccccc1,[M+H]+,125117,125119,270.11247,36,20.0,C[C@H](NC(=O)c1ccccc1C(=O)O)c1ccccc1,4 +pos,test,3231,POS-C021352,C[C@H](NC(=O)c1ccnc2ccnn12)c1ccc(C(F)(F)F)nc1,[M+H]+,83646,83648,336.10667,40,60.0,C[C@H](NC(=O)c1ccnc2ccnn12)c1cnc(C(F)(F)F)cc1,7 +pos,test,3232,POS-C021356,C[C@H](NCc1ccc(OCc2ccccc2F)cc1)C(N)=O,[M+H]+,174678,174680,303.15033,31,20.0,C[C@H](NCc1ccc(OCc2ccccc2F)cc1)C(N)=O,4 +pos,test,3233,POS-C021381,C[C@H](Oc1ccc(Br)cc1)C(=O)Nc1cnn(CC(=O)NC2CC2)c1,[M+H]+,468283,468285,407.07133,150,20.0,C[C@H](Oc1ccc(Br)cc1)C(=O)Nc1cn(CC(=O)NC2CC2)nc1,4 +pos,test,3234,POS-C021383,C[C@H](Sc1nc(Cl)c2sc(N)nc2n1)c1ccccc1,[M+H]+,36660,36662,323.01864,9,20.0,C[C@H](Sc1nc(Cl)c2sc(N)nc2n1)c1ccccc1,8 +pos,test,3235,POS-C021384,C[C@H](c1ccc2ccc(OC3CCC(C(F)(F)F)CC3)c(C(F)(F)F)c2c1)N1C2CCC1CC(C(=O)O)C2,[M+H]+,398986,398988,544.22809,132,20.0,C[C@H](c1cc2c(cc1)ccc(OC1CCC(C(F)(F)F)CC1)c2C(F)(F)F)N1C2CCC1CC(C(=O)O)C2,7 +pos,test,3236,POS-C021397,C[C@H]1CC[C@@H](C(=O)O)N1S(=O)(=O)c1ccc2c(c1)OCO2,[M+H]+,44755,44757,314.06928,26,60.0,C[C@H]1CC[C@@H](C(=O)O)N1S(=O)(=O)c1cc2c(cc1)OCO2,4 +pos,test,3237,POS-C021400,C[C@H]1CC[C@@H]2N(C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](CC(=O)[C@H]5C[C@@H](O)CC[C@@]54C)[C@@H]3CC[C@@H]1[C@]2(C)O,[M+H]+,497194,497196,430.33157,4,20.0,C[C@H]1CC[C@@H]2N(C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](CC(=O)[C@H]5C[C@@H](O)CC[C@@]54C)[C@@H]3CC[C@@H]1[C@]2(C)O,7 +pos,test,3238,POS-C021403,C[C@H]1CC[C@@H]2N(C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](CC(=O)[C@H]5C[C@H](O)CC[C@@]54C)[C@@H]3CC[C@H]1[C@]2(C)O,[M+H]+,497205,497207,430.33157,10,60.0,C[C@H]1CC[C@@H]2N(C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](CC(=O)[C@H]5C[C@H](O)CC[C@@]54C)[C@@H]3CC[C@H]1[C@]2(C)O,7 +pos,test,3239,POS-C021415,C[C@H]1CC[C@H](O)CN1C(=O)c1nc2ccccc2cc1C1CC1,[M+H]+,258807,258809,311.1754,11,45.0,C[C@H]1CC[C@H](O)CN1C(=O)c1nc2ccccc2cc1C1CC1,7 +pos,test,3240,POS-C021417,C[C@H]1CC[C@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C,[M+H]+,500014,500016,884.50021,8,45.0,C[C@H]1CC[C@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C,2 +pos,test,3241,POS-C021424,C[C@H]1CN(C2COC2)C[C@H](C)N1c1ccc(N)nc1,[M+H]+,78028,78030,263.18664,44,60.0,C[C@H]1CN(C2COC2)C[C@H](C)N1c1ccc(N)nc1,7 +pos,test,3242,POS-C021430,C[C@H]1CN(c2ncnc3nc[nH]c23)CCN1S(C)(=O)=O,[M+H]+,17735,17737,297.11282,61,60.0,C[C@H]1CN(c2c3[nH]cnc3ncn2)CCN1S(C)(=O)=O,4 +pos,test,3243,POS-C021436,C[C@H]1COCCN1c1nc(NCc2cccnc2C(F)(F)F)c2cccnc2n1,[M+H]+,533297,533299,405.16452,138,20.0,C[C@H]1COCCN1c1nc(NCc2c(C(F)(F)F)nccc2)c2cccnc2n1,5 +pos,test,3244,POS-C021446,C[C@H]1C[C@H](NC(=O)c2ccc(-c3noc(C(F)F)n3)cc2)c2ccsc2S1(=O)=O,[M+H]+,201617,201619,440.05448,17,20.0,C[C@H]1C[C@H](NC(=O)c2ccc(-c3noc(C(F)F)n3)cc2)c2c(scc2)S1(=O)=O,4 +pos,test,3245,POS-C021456,C[C@H]1Cc2c(C(=O)N3CCc4[nH]nc(C(F)(F)F)c4C3)n[nH]c2[C@@H](C)O1,[M+H]+,517598,517600,370.14853,46,60.0,C[C@H]1Cc2c([nH]nc2C(=O)N2CCc3c(C2)c(C(F)(F)F)n[nH]3)[C@@H](C)O1,7 +pos,test,3246,POS-C021464,C[C@H]1NCCC[C@H]1NC(=O)c1cnc2nccn2c1,[M+H]+,47353,47355,260.15059,59,20.0,C[C@H]1NCCC[C@H]1NC(=O)c1cn2ccnc2nc1,7 +pos,test,3247,POS-C021468,C[C@H]1OCCN(C(=O)c2csc(Cc3ccccc3F)n2)[C@@H]1C(N)=O,[M+H]+,171109,171111,364.11257,10,20.0,C[C@H]1OCCN(C(=O)c2csc(Cc3ccccc3F)n2)[C@@H]1C(N)=O,4 +pos,test,3248,POS-C021476,C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3C=C[C@]35OC[C@@]6(CCC(C)(C)C[C@H]63)[C@@H](O)C[C@]54C)[C@]2(C)CO)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O,[M+H]+,421192,421194,781.47327,54,20.0,C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3C=C[C@]35OC[C@@]6(CCC(C)(C)C[C@H]63)[C@@H](O)C[C@]54C)[C@]2(C)CO)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O,4 +pos,test,3249,POS-C021482,C[C@H]1O[C@H](OC2[C@@H](O)[C@@H](O)C(O)[C@H](O)[C@H]2O)[C@@H](N)C[C@@H]1N=C(N)C(=O)O,[M+H]+,79643,79645,380.16636,18,20.0,C[C@H]1O[C@H](OC2[C@@H](O)[C@@H](O)C(O)[C@H](O)[C@H]2O)[C@@H](N)C[C@@H]1N=C(N)C(=O)O,17 +pos,test,3250,POS-C021489,C[C@H]1[C@H](C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12,[M+H]+,407489,407491,441.37271,3,20.0,C[C@H]1[C@H](C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12,5 +pos,test,3251,POS-C021493,C[C@H]1[C@H]2N(C(=O)CN(C)N2C(=O)NCc2ccccc2)[C@@H](Cc2ccc(OP(=O)(O)O)cc2)C(=O)N1Cc1cccc2cccnc12,[M+H]+,412552,412554,659.23776,4,20.0,C[C@H]1[C@H]2N(C(=O)CN(C)N2C(=O)NCc2ccccc2)[C@@H](Cc2ccc(OP(=O)(O)O)cc2)C(=O)N1Cc1c2ncccc2ccc1,7 +pos,test,3252,POS-C021495,C[C@H]1c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21,[M+H]+,337796,337798,445.16054,16,30.0,C[C@H]1c2c(C(O)=C3C(=O)[C@]4(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]4[C@@H](O)[C@@H]31)c(O)ccc2,23 +pos,test,3253,POS-C021511,C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO,[M+H]+,543428,543430,359.1853,144,20.0,C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO,12 +pos,test,3254,POS-C021515,C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1C[C@H]1O[C@@H](C3CCCCC3)O[C@]12C(=O)CO,[M+H]+,400851,400853,471.27411,41,30.0,C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1C[C@H]1O[C@@H](C3CCCCC3)O[C@]12C(=O)CO,4 +pos,test,3255,POS-C021518,C[C@]12CC/C(=N\OCCN)C[C@@H]1C(=O)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12,[M+H]+,326635,326637,361.24857,150,60.0,C[C@]12CC/C(=N\OCCN)C[C@@H]1C(=O)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12,7 +pos,test,3256,POS-C021523,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO,[M+H]+,326288,326290,363.2166,10,20.0,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO,8 +pos,test,3257,POS-C021529,C[C@]12CCCN1CC1=NNC(=O)c3cc(F)cc4[nH]c2c1c34,[M+H]+,516291,516293,299.13027,54,60.0,C[C@]12CCCN1CC1=NNC(=O)c3c4c1c2[nH]c4cc(F)c3,15 +pos,test,3258,POS-C021543,C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)C[C@H]3O[C@]132,[M+H]+,371446,371448,385.23734,52,20.0,C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3coc(=O)cc3)C[C@H]3O[C@]132,4 +pos,test,3259,POS-C021552,C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO,[M+H]+,326196,326198,347.22168,3,20.0,C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO,2 +pos,test,3260,POS-C021553,C[C@]12N[C@H](Cc3ccccc31)c1ccccc12,[M+H]+,123839,123841,222.12772,16,30.0,C[C@]12N[C@H](Cc3ccccc31)c1ccccc12,7 +pos,test,3261,POS-C021564,C[S+]([O-])CC[C@H](N)C(=O)O,[M+H]+,426902,426904,166.05324,93,20.0,C[S+]([O-])CC[C@H](N)C(=O)O,7 +pos,test,3262,POS-C021566,C[S+]([O-])Cc1cccc(NC(=O)C2CCC3CCCCC3C2)c1,[M+H]+,480949,480951,334.18353,32,30.0,C[S+]([O-])Cc1cccc(NC(=O)C2CCC3CCCCC3C2)c1,4 +pos,test,3263,POS-C021574,C[Se]CC[C@H](N)C(=O)O,[M+H]+,426886,426888,198.00278,40,60.0,C[Se]CC[C@H](N)C(=O)O,4 +pos,test,3264,POS-C021587,Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)N1CCOCC1c1ccccc1,[M+H]+,221597,221599,344.16048,29,60.0,Cc1c(CCC(=O)N2CCOCC2c2ccccc2)c(=O)[nH]c(=O)[nH]1,4 +pos,test,3265,POS-C021589,Cc1[nH]c(=O)c(C#N)c(C)c1CSc1nnc(-c2ccccc2)n1Cc1ccccc1,[M+H]+,363325,363327,428.15396,45,30.0,Cc1c(CSc2nnc(-c3ccccc3)n2Cc2ccccc2)c(C)c(C#N)c(=O)[nH]1,4 +pos,test,3266,POS-C021593,Cc1[nH]c(=O)c(C(=O)O)cc1-c1ccccc1,[M+H]+,37461,37463,230.08117,89,60.0,Cc1c(-c2ccccc2)cc(C(=O)O)c(=O)[nH]1,5 +pos,test,3267,POS-C021596,Cc1[nH]c(C(=O)N2CCC(CC(=O)NCCC3=CCCCC3)CC2)c(C)c1C,[M+H]+,360923,360925,386.2802,6,20.0,Cc1[nH]c(C(=O)N2CCC(CC(=O)NCCC3=CCCCC3)CC2)c(C)c1C,7 +pos,test,3268,POS-C021613,Cc1[nH]c2ccc(O)cc2c1CCN,[M+H]+,504552,504554,191.11789,150,20.0,Cc1c(CCN)c2c(ccc(O)c2)[nH]1,4 +pos,test,3269,POS-C021626,Cc1[nH]c2ccccc2c1CC(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)c1ccccc1,[M+H]+,392024,392026,426.2176,5,15.0,Cc1c(CC(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)c2ccccc2)c2ccccc2[nH]1,7 +pos,test,3270,POS-C021628,Cc1[nH]c2ccccc2c1CCNCc1ccc(/C=C/C(=O)NO)cc1,[M+H]+,487408,487410,350.1863,40,60.0,Cc1c(CCNCc2ccc(/C=C/C(=O)NO)cc2)c2ccccc2[nH]1,7 +pos,test,3271,POS-C021632,Cc1[nH]c2ccccc2c1SCC(=O)Nc1ccc(F)cc1,[M+H]+,522256,522258,315.09619,71,20.0,Cc1[nH]c2ccccc2c1SCC(=O)Nc1ccc(F)cc1,4 +pos,test,3272,POS-C021633,Cc1[nH]ccc(=O)c1OCC(=O)Nc1ccc(C(C)C)cc1,[M+H]+,179945,179947,301.15467,82,20.0,Cc1[nH]ccc(=O)c1OCC(=O)Nc1ccc(C(C)C)cc1,7 +pos,test,3273,POS-C021638,Cc1[nH]cnc1CNC(=O)[C@]12CNC[C@H]1COC2,[M+H]+,31606,31608,251.15025,44,30.0,Cc1c(CNC(=O)[C@]23CNC[C@H]2COC3)nc[nH]1,7 +pos,test,3274,POS-C021646,Cc1[nH]nc(-c2ccc(Cl)cc2)c1CC(=O)N[C@@H](Cc1ccccc1)C(=O)O,[M+H]+,307824,307826,398.1266,9,30.0,Cc1c(CC(=O)N[C@@H](Cc2ccccc2)C(=O)O)c(-c2ccc(Cl)cc2)n[nH]1,7 +pos,test,3275,POS-C021651,Cc1[nH]nc(C(F)(F)F)c1C(=O)Nc1cnn(C(C)C)c1,[M+H]+,26479,26481,302.12232,90,30.0,Cc1c(C(=O)Nc2cn(C(C)C)nc2)c(C(F)(F)F)n[nH]1,4 +pos,test,3276,POS-C021656,Cc1[nH]nc(C(F)F)c1NC(=O)c1cc(C2CC2)n(C(C)(C)C)n1,[M+H]+,144940,144942,338.17869,19,20.0,Cc1c(NC(=O)c2nn(C(C)(C)C)c(C3CC3)c2)c(C(F)F)n[nH]1,7 +pos,test,3277,POS-C021662,Cc1[nH]nc2cc(NC(=O)C3CCOCC3)ccc12,[M+H]+,68665,68667,260.13935,96,60.0,Cc1c2ccc(NC(=O)C3CCOCC3)cc2n[nH]1,7 +pos,test,3278,POS-C021663,Cc1[nH]nc2cc(NC(=O)c3cccc(OC(F)F)c3)ccc12,[M+H]+,515692,515694,318.10486,104,60.0,Cc1c2ccc(NC(=O)c3cc(OC(F)F)ccc3)cc2n[nH]1,7 +pos,test,3279,POS-C021673,Cc1[nH]ncc1-c1nnnn1-c1ccc(Br)cc1,[M+H]+,20396,20398,305.01448,19,20.0,Cc1[nH]ncc1-c1nnnn1-c1ccc(Br)cc1,4 +pos,test,3280,POS-C021674,Cc1[nH]ncc1C(=O)N1CCC(c2ccccc2)CC1,[M+H]+,137683,137685,270.16009,6,30.0,Cc1c(C(=O)N2CCC(c3ccccc3)CC2)cn[nH]1,7 +pos,test,3281,POS-C021677,Cc1[nH]ncc1C(=O)NCC1(N2CCCCC2)CCCCC1,[M+H]+,197060,197062,305.23359,6,20.0,Cc1c(C(=O)NCC2(N3CCCCC3)CCCCC2)cn[nH]1,7 +pos,test,3282,POS-C021694,Cc1[nH]ncc1CNS(=O)(=O)N1CCCCC1C,[M+H]+,19123,19125,273.13797,140,20.0,Cc1c(CNS(=O)(=O)N2CCCCC2C)cn[nH]1,4 +pos,test,3283,POS-C021701,Cc1c(-c2ccc(Cl)cc2)oc(=O)c(C#N)c1N1CCOCC1,[M+H]+,161235,161237,331.0844,28,60.0,Cc1c(-c2ccc(Cl)cc2)oc(=O)c(C#N)c1N1CCOCC1,9 +pos,test,3284,POS-C021710,Cc1c(-c2ccccc2)nc2ccccc2c1C(=O)N1CCCCC1,[M+H]+,333943,333945,331.18049,4,20.0,Cc1c(-c2ccccc2)nc2ccccc2c1C(=O)N1CCCCC1,5 +pos,test,3285,POS-C021719,Cc1c(-c2nnc3sc(-c4cccnc4)nn23)oc2ccccc12,[M+H]+,156246,156248,334.07571,45,20.0,Cc1c(-c2nnc3sc(-c4cccnc4)nn23)oc2ccccc12,4 +pos,test,3286,POS-C021720,Cc1c(-c2nnnn2-c2ccccc2)cnn1-c1ccccc1,[M+H]+,160286,160288,303.13527,122,20.0,Cc1c(-c2nnnn2-c2ccccc2)cnn1-c1ccccc1,7 +pos,test,3287,POS-C021721,Cc1c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)C2c2ccccc2)cnn1-c1ccccc1,[M+H]+,377422,377424,431.20777,71,20.0,Cc1c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)C2c2ccccc2)cnn1-c1ccccc1,6 +pos,test,3288,POS-C021733,Cc1c(Br)cccc1C(=O)N1CC(Cn2ccnc2)C1,[M+H]+,91823,91825,334.05495,35,45.0,Cc1c(Br)cccc1C(=O)N1CC(Cn2ccnc2)C1,4 +pos,test,3289,POS-C021743,Cc1c(C(=O)CSc2n[nH]c(COc3ccccc3)n2)c(=O)n(-c2ccccc2)n1C,[M+H]+,489650,489652,436.14379,150,20.0,Cc1c(C(=O)CSc2n[nH]c(COc3ccccc3)n2)c(=O)n(-c2ccccc2)n1C,7 +pos,test,3290,POS-C021744,Cc1c(C(=O)N(C)C)sc2[nH]c(=O)n(Cc3ccccc3)c(=O)c12,[M+H]+,168012,168014,344.10634,17,60.0,Cc1c(C(=O)N(C)C)sc2[nH]c(=O)n(Cc3ccccc3)c(=O)c12,4 +pos,test,3291,POS-C021749,Cc1c(C(=O)N2CC3CN(c4ccc(C(C)(C)C)nn4)CC3C2)cnn1-c1ccccc1,[M+H]+,380193,380195,431.25539,3,45.0,Cc1c(C(=O)N2CC3CN(c4ccc(C(C)(C)C)nn4)CC3C2)cnn1-c1ccccc1,7 +pos,test,3292,POS-C021752,Cc1c(C(=O)N2CCC(C)CC2)c(S(=O)(=O)N2CCN(c3ccccn3)CC2)c(C)n1C,[M+H]+,360702,360704,460.23769,14,30.0,Cc1c(C(=O)N2CCC(C)CC2)c(S(=O)(=O)N2CCN(c3ccccn3)CC2)c(C)n1C,7 +pos,test,3293,POS-C021759,Cc1c(C(=O)N2CCCCC2)nnn1-c1ccc(OC(F)F)cc1,[M+H]+,133875,133877,337.14706,67,60.0,Cc1c(C(=O)N2CCCCC2)nnn1-c1ccc(OC(F)F)cc1,7 +pos,test,3294,POS-C021768,Cc1c(C(=O)N2CCOCC2c2ncon2)sc2cccc(F)c12,[M+H]+,515913,515915,348.08127,14,60.0,Cc1c(C(=O)N2CCOCC2c2nocn2)sc2cccc(F)c12,4 +pos,test,3295,POS-C021770,Cc1c(C(=O)N2C[C@@H]3C4C=CC(C4)[C@@H]3C2)nnn1-c1cnn(C)c1,[M+H]+,525095,525097,325.17713,16,30.0,Cc1c(C(=O)N2C[C@@H]3C4C=CC(C4)[C@@H]3C2)nnn1-c1cn(C)nc1,7 +pos,test,3296,POS-C021772,Cc1c(C(=O)NC(C)Cc2nc3ccccc3s2)nnn1C1CCNCC1,[M+H]+,266068,266070,385.18051,111,20.0,Cc1c(C(=O)NC(C)Cc2nc3ccccc3s2)nnn1C1CCNCC1,4 +pos,test,3297,POS-C021782,Cc1c(C(=O)NC2CCC(F)(F)CC2)cnn1C1CCOCC1,[M+H]+,150217,150219,328.18311,21,20.0,Cc1c(C(=O)NC2CCC(F)(F)CC2)cnn1C1CCOCC1,4 +pos,test,3298,POS-C021790,Cc1c(C(=O)NC[C@@H](O)c2cccc(Br)c2)cnn1-c1ccc(=O)[nH]n1,[M+H]+,163200,163202,418.05093,8,15.0,Cc1c(C(=O)NC[C@@H](O)c2cc(Br)ccc2)cnn1-c1n[nH]c(=O)cc1,4 +pos,test,3299,POS-C021793,Cc1c(C(=O)NCc2cccnc2)nnn1-c1cccc(Cl)c1,[M+H]+,120197,120199,328.09596,54,60.0,Cc1c(C(=O)NCc2cccnc2)nnn1-c1cccc(Cl)c1,7 +pos,test,3300,POS-C021797,Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(I)cc1,[M+H]+,332220,332222,555.02099,22,20.0,Cc1c(-c2ccc(I)cc2)n(-c2c(Cl)cc(Cl)cc2)nc1C(=O)NN1CCCCC1,7 +pos,test,3301,POS-C021805,Cc1c(C(=O)Nc2ccc(CN)cc2)ncnc1N1CCC(C#N)(c2ccccc2)CC1,[M+H]+,494988,494990,427.22409,150,20.0,Cc1c(C(=O)Nc2ccc(CN)cc2)ncnc1N1CCC(C#N)(c2ccccc2)CC1,4 +pos,test,3302,POS-C021809,Cc1c(C(=O)Nc2ccc(N3CCC(N4CCOCC4)CC3)c(C#N)c2)cnn1-c1ccc(Cl)cc1,[M+H]+,392577,392579,505.21133,4,20.0,Cc1c(C(=O)Nc2cc(C#N)c(N3CCC(N4CCOCC4)CC3)cc2)cnn1-c1ccc(Cl)cc1,7 +pos,test,3303,POS-C021810,Cc1c(C(=O)Nc2ccc(N3C[C@@H](C)O[C@@H](C)C3)nc2)cccc1-c1ccc(OC(F)(F)F)cc1,[M+H]+,384958,384960,486.1999,6,20.0,Cc1c(-c2ccc(OC(F)(F)F)cc2)cccc1C(=O)Nc1cnc(N2C[C@@H](C)O[C@@H](C)C2)cc1,40 +pos,test,3304,POS-C021814,Cc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cn(CCO)c1-c1ccccc1C(F)(F)F,[M+H]+,489507,489509,467.12469,58,20.0,Cc1c(-c2ccccc2C(F)(F)F)n(CCO)cc1C(=O)Nc1ccc(S(C)(=O)=O)cc1,15 +pos,test,3305,POS-C021820,Cc1c(C(=O)Nc2cccnc2)nnn1-c1ccc(OC(F)F)cc1,[M+H]+,118890,118892,346.11101,150,20.0,Cc1c(C(=O)Nc2cccnc2)nnn1-c1ccc(OC(F)F)cc1,7 +pos,test,3306,POS-C021823,Cc1c(C(=O)O)[nH]c(=O)c2ccccc12,[M+H]+,21166,21168,204.06552,53,20.0,Cc1c(C(=O)O)[nH]c(=O)c2ccccc12,4 +pos,test,3307,POS-C021824,Cc1c(C(=O)O)c(C(F)F)nn1C,[M+H]+,433686,433688,191.06266,6,20.0,Cc1c(C(=O)O)c(C(F)F)nn1C,4 +pos,test,3308,POS-C021830,Cc1c(C(=O)O)cccc1N1CCNC1=O,[M+H]+,13406,13408,221.09207,18,30.0,Cc1c(C(=O)O)cccc1N1CCNC1=O,7 +pos,test,3309,POS-C021833,Cc1c(C(=O)O)ccn1CC1CC1,[M+H]+,3700,3702,180.1019,39,60.0,Cc1c(C(=O)O)ccn1CC1CC1,7 +pos,test,3310,POS-C021840,Cc1c(C(=O)O)cnn1-c1ccccc1,[M+H]+,503682,503684,203.0815,137,60.0,Cc1c(C(=O)O)cnn1-c1ccccc1,7 +pos,test,3311,POS-C021849,Cc1c(C(=O)O)cnn1C1CCOCC1,[M+H]+,4446,4448,211.10772,24,20.0,Cc1c(C(=O)O)cnn1C1CCOCC1,7 +pos,test,3312,POS-C021850,Cc1c(C(=O)O)cnn1CC(C)C,[M+H]+,442449,442451,183.1128,27,30.0,Cc1c(C(=O)O)cnn1CC(C)C,7 +pos,test,3313,POS-C021855,Cc1c(C(=O)O)nnn1-c1ccc(F)c(F)c1,[M+H]+,6827,6829,240.05791,26,30.0,Cc1c(C(=O)O)nnn1-c1cc(F)c(F)cc1,7 +pos,test,3314,POS-C021862,Cc1c(C(=O)O)nnn1Cc1ccc(F)cc1,[M+H]+,503504,503506,236.08298,24,30.0,Cc1c(C(=O)O)nnn1Cc1ccc(F)cc1,7 +pos,test,3315,POS-C021870,Cc1c(C(=O)OCC2CCOCC2)nnn1-c1ccc2c(c1)OCCO2,[M+H]+,221711,221713,360.1554,143,20.0,Cc1c(C(=O)OCC2CCOCC2)nnn1-c1cc2c(cc1)OCCO2,7 +pos,test,3316,POS-C021871,Cc1c(C(=O)OCc2ccccc2Cl)nnn1-c1ccccc1,[M+H]+,158767,158769,328.08473,11,30.0,Cc1c(C(=O)OCc2ccccc2Cl)nnn1-c1ccccc1,4 +pos,test,3317,POS-C021878,Cc1c(C(C)NC(=O)N(C)CC2CCCCC2)cnn1C,[M+H]+,521409,521411,293.23359,10,20.0,Cc1c(C(C)NC(=O)N(C)CC2CCCCC2)cnn1C,7 +pos,test,3318,POS-C021886,Cc1c(C(NS(=O)(=O)c2ccc(Cl)s2)C(=O)O)cnn1C,[M+H]+,12585,12587,350.00305,37,60.0,Cc1c(C(NS(=O)(=O)c2ccc(Cl)s2)C(=O)O)cnn1C,4 +pos,test,3319,POS-C021900,Cc1c(C)c2ccc(OCC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)cc2oc1=O,[M+H]+,363861,363863,435.15506,106,20.0,Cc1c(C)c2c(cc(OCC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)cc2)oc1=O,7 +pos,test,3320,POS-C021905,Cc1c(C)n(Cc2cccnc2)c2ncn3nc(-c4cc5ccccc5cc4O)nc3c12,[M+H]+,373824,373826,421.17713,5,60.0,Cc1c(C)n(Cc2cnccc2)c2c1c1nc(-c3cc4ccccc4cc3O)nn1cn2,3 +pos,test,3321,POS-C021918,Cc1c(C2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cnn1C,[M+H]+,539878,539880,337.20229,12,20.0,Cc1c(C2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cnn1C,4 +pos,test,3322,POS-C021920,Cc1c(CC(=O)N2CCC(S(C)(=O)=O)C2)nnn1-c1ccccc1,[M+H]+,143870,143872,349.13289,13,15.0,Cc1c(CC(=O)N2CCC(S(C)(=O)=O)C2)nnn1-c1ccccc1,7 +pos,test,3323,POS-C021926,Cc1c(CC(=O)N[C@H](CCCNC(N)=O)C(=O)O)c(=O)oc2c(C)c3occ(C(C)(C)C)c3cc12,[M+H]+,380783,380785,486.22348,150,20.0,Cc1c(CC(=O)N[C@H](CCCNC(N)=O)C(=O)O)c(=O)oc2c(C)c3c(cc12)c(C(C)(C)C)co3,7 +pos,test,3324,POS-C021941,Cc1c(CCC(=O)NCC(=O)N[C@H](CC(C)C)C(=O)O)c(=O)oc2c(C)c(O)ccc12,[M+H]+,343252,343254,433.19693,5,15.0,Cc1c(CCC(=O)NCC(=O)N[C@H](CC(C)C)C(=O)O)c(=O)oc2c1ccc(O)c2C,7 +pos,test,3325,POS-C021944,Cc1c(CCC(=O)N[C@H](CSCc2ccccc2)C(=O)O)c(=O)oc2c(C)c(O)ccc12,[M+H]+,366905,366907,456.14754,31,60.0,Cc1c(CCC(=O)N[C@H](CSCc2ccccc2)C(=O)O)c(=O)oc2c1ccc(O)c2C,7 +pos,test,3326,POS-C021947,Cc1c(CCC(=O)O)cnn1C,[M+H]+,558418,558420,169.09715,125,20.0,Cc1c(CCC(=O)O)cnn1C,7 +pos,test,3327,POS-C021948,Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CCC(=O)N3)oc2ccccc12,[M+H]+,332754,332756,376.16557,32,45.0,Cc1c(CN(C)C(=O)/C=C/c2cc3c(nc2)NC(=O)CC3)oc2ccccc12,7 +pos,test,3328,POS-C021952,Cc1c(CN2CCCC(C(=O)O)C2)cnn1C,[M+H]+,32026,32028,238.155,11,15.0,Cc1c(CN2CCCC(C(=O)O)C2)cnn1C,12 +pos,test,3329,POS-C021954,Cc1c(CN2CCN(C)CC2)cc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1,[M+H]+,492366,492368,414.14983,31,15.0,Cc1c(CN2CCN(C)CC2)cc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1,3 +pos,test,3330,POS-C021957,Cc1c(CNC(=O)c2ccc(C(=O)O)o2)cnn1C,[M+H]+,505574,505576,264.09788,12,20.0,Cc1c(CNC(=O)c2ccc(C(=O)O)o2)cnn1C,4 +pos,test,3331,POS-C021959,Cc1c(CNc2cc(C(F)(F)F)nc(-c3cccnc3)n2)cnn1C,[M+H]+,123324,123326,349.13831,12,45.0,Cc1c(CNc2nc(-c3cnccc3)nc(C(F)(F)F)c2)cnn1C,7 +pos,test,3332,POS-C021960,Cc1c(CNc2ncnc3ccc(F)cc23)cnn1C,[M+H]+,61345,61347,272.1306,11,15.0,Cc1c(CNc2c3cc(F)ccc3ncn2)cnn1C,4 +pos,test,3333,POS-C021963,Cc1c(Cc2ccc(-n3cccn3)cc2)cc2c(c1F)CN([C@H]1COCC[C@@H]1O)C2=O,[M+H]+,365273,365275,422.18745,14,30.0,Cc1c(F)c2c(cc1Cc1ccc(-n3cccn3)cc1)C(=O)N([C@H]1COCC[C@@H]1O)C2,7 +pos,test,3334,POS-C021966,Cc1c(Cc2ccccc2)c(=O)oc2c(C)c(OCC(=O)N[C@@H](CC(C)C)C(=O)O)ccc12,[M+H]+,387041,387043,452.20676,87,60.0,Cc1c(Cc2ccccc2)c(=O)oc2c1ccc(OCC(=O)N[C@@H](CC(C)C)C(=O)O)c2C,7 +pos,test,3335,POS-C021986,Cc1c(Cl)cccc1-c1ccc(CNCc2ccccn2)o1,[M+H]+,205662,205664,313.11022,140,20.0,Cc1c(Cl)cccc1-c1ccc(CNCc2ccccn2)o1,4 +pos,test,3336,POS-C021989,Cc1c(Cl)cccc1N1CCn2c1nc1c2c(=O)[nH]c(=O)n1C,[M+H]+,87131,87133,332.09088,3,60.0,Cc1c(Cl)cccc1N1CCn2c1nc1c2c(=O)[nH]c(=O)n1C,6 +pos,test,3337,POS-C021994,Cc1c(Cl)cccc1NC(=O)c1ccc(-n2ccnc2)nn1,[M+H]+,83428,83430,314.08031,42,45.0,Cc1c(Cl)cccc1NC(=O)c1ccc(-n2ccnc2)nn1,7 +pos,test,3338,POS-C022003,Cc1c(Cl)cncc1NC(=O)N1CCCN(C(=O)C(C)C)CC1,[M+H]+,150180,150182,339.15823,20,30.0,Cc1c(Cl)cncc1NC(=O)N1CCCN(C(=O)C(C)C)CC1,7 +pos,test,3339,POS-C022005,Cc1c(Cl)cnn1CC(=O)O,[M+H]+,430080,430082,175.02688,47,20.0,Cc1c(Cl)cnn1CC(=O)O,4 +pos,test,3340,POS-C022019,Cc1c(N2CCC3(CCO3)CC2)nn2c(C(F)(F)F)nnc2c1C,[M+H]+,458673,458675,342.15362,35,60.0,Cc1c(C)c2nnc(C(F)(F)F)n2nc1N1CCC2(CCO2)CC1,7 +pos,test,3341,POS-C022021,Cc1c(N2[C@@H]3CC[C@H]2CC(C)(O)C3)ccc(C#N)c1Cl,[M+H]+,136664,136666,291.12587,108,60.0,Cc1c(N2[C@@H]3CC[C@H]2CC(C)(O)C3)ccc(C#N)c1Cl,7 +pos,test,3342,POS-C022030,Cc1c(NC(=O)CCC2CCCC2)c(=O)n(-c2ccccc2)n1C,[M+H]+,266976,266978,328.20195,15,20.0,Cc1c(NC(=O)CCC2CCCC2)c(=O)n(-c2ccccc2)n1C,4 +pos,test,3343,POS-C022035,Cc1c(NC(=O)N2CC(=O)N(C)C(C)C2)noc1-c1ccccc1F,[M+H]+,175008,175010,347.15139,114,20.0,Cc1c(-c2ccccc2F)onc1NC(=O)N1CC(=O)N(C)C(C)C1,4 +pos,test,3344,POS-C022048,Cc1c(NC(=O)c2cc(C#N)cc(N(C)C)c2)n[nH]c1C1CC1,[M+H]+,176785,176787,310.16624,20,20.0,Cc1c(C2CC2)[nH]nc1NC(=O)c1cc(N(C)C)cc(C#N)c1,7 +pos,test,3345,POS-C022056,Cc1c(NC(=O)c2cc3cc(Br)ccc3oc2=O)c(=O)n(-c2ccccc2)n1C,[M+H]+,485543,485545,454.03969,21,20.0,Cc1c(NC(=O)c2cc3cc(Br)ccc3oc2=O)c(=O)n(-c2ccccc2)n1C,4 +pos,test,3346,POS-C022061,Cc1c(NC(=O)c2cccc(Cl)c2)cccc1NC(=O)C1CC1,[M+H]+,528475,528477,329.10513,16,20.0,Cc1c(NC(=O)c2cccc(Cl)c2)cccc1NC(=O)C1CC1,7 +pos,test,3347,POS-C022079,Cc1c(O)cc(CC(O)C(C)C(O)C(C)C)oc1=O,[M+H]+,78551,78553,271.154,55,20.0,Cc1c(O)cc(CC(O)C(C)C(O)C(C)C)oc1=O,4 +pos,test,3348,POS-C022081,Cc1c(O)cccc1C(=O)NC(CSc1ccccc1)C(O)CN1CC2CCCCC2CC1C(=O)NC(C)(C)C,[M+H]+,411607,411609,568.32035,13,45.0,Cc1c(C(=O)NC(CSc2ccccc2)C(O)CN2CC3CCCCC3CC2C(=O)NC(C)(C)C)cccc1O,7 +pos,test,3349,POS-C022086,Cc1c(OCC(=O)NCc2ccccc2F)c(=O)ccn1C,[M+H]+,130556,130558,305.1296,12,15.0,Cc1c(OCC(=O)NCc2ccccc2F)c(=O)ccn1C,7 +pos,test,3350,POS-C022089,Cc1c(OCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)ccc2c3c(c(=O)oc12)CCC3,[M+H]+,384178,384180,461.17071,136,20.0,Cc1c2oc(=O)c3c(CCC3)c2ccc1OCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,4 +pos,test,3351,POS-C022092,Cc1c(OCC(F)(F)F)ccnc1C[S+]([O-])c1nc2ccccc2[nH]1,[M+H]+,120499,120501,370.08316,37,15.0,Cc1c(OCC(F)(F)F)ccnc1C[S+]([O-])c1nc2ccccc2[nH]1,7 +pos,test,3352,POS-C022096,Cc1c(S(=O)(=O)N2CCN(CC(C)(C)O)CC2)c2ccccc2n1C,[M+H]+,236145,236147,366.18459,40,30.0,Cc1c(S(=O)(=O)N2CCN(CC(C)(C)O)CC2)c2ccccc2n1C,7 +pos,test,3353,POS-C022098,Cc1c(S(=O)(=O)N2CCc3sccc3C2C(=O)O)cnn1C,[M+H]+,507572,507574,342.05767,79,30.0,Cc1c(S(=O)(=O)N2CCc3c(ccs3)C2C(=O)O)cnn1C,4 +pos,test,3354,POS-C022101,Cc1c(S(=O)(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)cnn1C,[M+H]+,69525,69527,340.09617,78,20.0,Cc1c(S(=O)(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)cnn1C,4 +pos,test,3355,POS-C022107,Cc1c([C@H]2OCC[C@@H]2NC(=O)c2cc(N3CCNC(=O)C3)ccn2)cnn1C,[M+H]+,266050,266052,385.19826,150,20.0,Cc1c([C@H]2OCC[C@@H]2NC(=O)c2nccc(N3CCNC(=O)C3)c2)cnn1C,4 +pos,test,3356,POS-C022116,Cc1c[nH]c(=O)n1-c1ccc(C(=O)N2CCN(CC(=O)N3CCOCC3)CC2)cc1,[M+H]+,323436,323438,414.21358,16,30.0,Cc1c[nH]c(=O)n1-c1ccc(C(=O)N2CCN(CC(=O)N3CCOCC3)CC2)cc1,7 +pos,test,3357,POS-C022122,Cc1c[nH]cc(C(=O)O)c1=O,[M+H]+,433482,433484,154.04987,38,45.0,Cc1c[nH]cc(C(=O)O)c1=O,7 +pos,test,3358,POS-C022129,Cc1cc(-c2cc(C)c(NCCCS(=O)(=O)O)c(C)c2)cc(C)c1N,[M+H]+,268493,268495,363.17369,13,60.0,Cc1cc(-c2cc(C)c(NCCCS(=O)(=O)O)c(C)c2)cc(C)c1N,4 +pos,test,3359,POS-C022131,Cc1cc(-c2cc(OC(=O)c3ccccc3)ccc2Cl)cc2nnc(Nc3ccc(OCCN4CCCC4)cc3)nc12,[M+H]+,412330,412332,580.21099,22,45.0,Cc1c2nc(Nc3ccc(OCCN4CCCC4)cc3)nnc2cc(-c2c(Cl)ccc(OC(=O)c3ccccc3)c2)c1,4 +pos,test,3360,POS-C022146,Cc1cc(-c2cccnc2)c(C#N)c(SCc2cccc(F)c2)n1,[M+H]+,477688,477690,336.09652,47,20.0,Cc1cc(-c2cccnc2)c(C#N)c(SCc2cccc(F)c2)n1,7 +pos,test,3361,POS-C022156,Cc1cc(-c2ccncc2)nn1CCNC(=O)c1cccc(C#N)c1,[M+H]+,243952,243954,332.15059,79,20.0,Cc1cc(-c2ccncc2)nn1CCNC(=O)c1cccc(C#N)c1,7 +pos,test,3362,POS-C022170,Cc1cc(-c2ncc(-c3cccnc3)cc2/C=C/c2ccccc2)cnc1-c1cccnc1,[M+H]+,497685,497687,427.19172,8,20.0,Cc1cc(-c2c(/C=C/c3ccccc3)cc(-c3cnccc3)cn2)cnc1-c1cnccc1,4 +pos,test,3363,POS-C022178,Cc1cc(-c2nn3c(CCc4ccccc4)nnc3s2)no1,[M+H]+,86280,86282,312.09136,70,45.0,Cc1cc(-c2nn3c(CCc4ccccc4)nnc3s2)no1,4 +pos,test,3364,POS-C022183,Cc1cc(-c2nnc(N)nc2-c2ccc(F)cc2)cc(Cl)n1,[M+H]+,82201,82203,316.07598,30,45.0,Cc1cc(-c2c(-c3ccc(F)cc3)nc(N)nn2)cc(Cl)n1,7 +pos,test,3365,POS-C022185,Cc1cc(-c2nnc(NC(=O)c3ccc(F)cc3)o2)n(C)n1,[M+H]+,57931,57933,302.10478,47,30.0,Cc1cc(-c2nnc(NC(=O)c3ccc(F)cc3)o2)n(C)n1,4 +pos,test,3366,POS-C022189,Cc1cc(-c2nncc3c(C(C)(C)C)c(OCc4ncnn4C)nn23)no1,[M+H]+,181823,181825,369.1782,3,20.0,Cc1cc(-c2nncc3c(C(C)(C)C)c(OCc4ncnn4C)nn23)no1,7 +pos,test,3367,POS-C022205,Cc1cc(/C=C(\C#N)C(=O)Nc2cccc(Br)c2)c(C)n1-c1ccc(C(=O)O)cc1,[M+H]+,347988,347990,464.06043,66,60.0,Cc1cc(/C=C(\C#N)C(=O)Nc2cc(Br)ccc2)c(C)n1-c1ccc(C(=O)O)cc1,4 +pos,test,3368,POS-C022207,Cc1cc(/C=C2\CC/C(=C\c3cc(C)c(O)c(C)c3)C2=O)cc(C)c1O,[M+H]+,354190,354192,349.17982,3,20.0,Cc1c(O)c(C)cc(/C=C2\CC/C(=C\c3cc(C)c(O)c(C)c3)C2=O)c1,4 +pos,test,3369,POS-C022209,Cc1cc(/C=N/NC(=O)c2ccncc2)c(C)n1-c1sc2c(c1C#N)CCCC2,[M+H]+,333093,333095,404.15396,10,20.0,Cc1cc(/C=N/NC(=O)c2ccncc2)c(C)n1-c1c(C#N)c2c(CCCC2)s1,7 +pos,test,3370,POS-C022221,Cc1cc(=O)[nH]cc1C(=O)N1CCCC(c2ccc(F)cc2)CC1,[M+H]+,255247,255249,329.16598,11,20.0,Cc1cc(=O)[nH]cc1C(=O)N1CCCC(c2ccc(F)cc2)CC1,7 +pos,test,3371,POS-C022233,Cc1cc(=O)c(OCC(=O)NCCNc2ncccn2)co1,[M+H]+,510200,510202,305.12443,33,60.0,Cc1cc(=O)c(OCC(=O)NCCNc2ncccn2)co1,7 +pos,test,3372,POS-C022239,Cc1cc(=O)c(OCc2ccccc2F)cn1CC(=O)NC(C)C,[M+H]+,474706,474708,333.1609,9,20.0,Cc1cc(=O)c(OCc2ccccc2F)cn1CC(=O)NC(C)C,7 +pos,test,3373,POS-C022242,Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C(C)(C)OC1OC(CO)C(O)C(O)C1O)C3,[M+H]+,322405,322407,439.15987,18,60.0,Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C(C)(C)OC1OC(CO)C(O)C(O)C1O)C3,6 +pos,test,3374,POS-C022246,Cc1cc(=O)c2c(O)cc(O)cc2o1,[M+H]+,8680,8682,193.04953,59,20.0,Cc1cc(=O)c2c(O)cc(O)cc2o1,4 +pos,test,3375,POS-C022249,Cc1cc(=O)c2c(O)cc(O[C@@H]3O[C@H](COC(=O)C4=CC[C@H](C(C)(C)O)CC4)[C@@H](O)[C@H](O)[C@H]3O)cc2o1,[M+H]+,496160,496162,521.20174,15,15.0,Cc1cc(=O)c2c(O)cc(O[C@@H]3O[C@H](COC(=O)C4=CC[C@H](C(C)(C)O)CC4)[C@@H](O)[C@H](O)[C@H]3O)cc2o1,7 +pos,test,3376,POS-C022255,Cc1cc(=O)n(CC(=O)N2CCC(COc3ccc4nc(C(C)(C)C)cn4n3)CC2)cn1,[M+H]+,547931,547933,439.24521,17,60.0,Cc1cc(=O)n(CC(=O)N2CCC(COc3ccc4nc(C(C)(C)C)cn4n3)CC2)cn1,4 +pos,test,3377,POS-C022262,Cc1cc(=O)n(CC(=O)NCc2cccnc2-c2cccs2)cn1,[M+H]+,522788,522790,341.10667,23,60.0,Cc1cc(=O)n(CC(=O)NCc2cccnc2-c2cccs2)cn1,7 +pos,test,3378,POS-C022268,Cc1cc(=O)n(Cc2ccc(Cl)cc2Cl)c2ccccc12,[M+H]+,465563,465565,318.04469,10,60.0,Cc1cc(=O)n(Cc2ccc(Cl)cc2Cl)c2ccccc12,4 +pos,test,3379,POS-C022273,Cc1cc(=O)n2nc(CN3CCc4sccc4C3)sc2n1,[M+H]+,62124,62126,319.06818,73,20.0,Cc1cc(=O)n2nc(CN3CCc4c(ccs4)C3)sc2n1,4 +pos,test,3380,POS-C022274,Cc1cc(=O)n2ncnc2n1CC(=O)N/N=C/c1cccs1,[M+H]+,38970,38972,317.08152,75,20.0,Cc1cc(=O)n2ncnc2n1CC(=O)N/N=C/c1cccs1,9 +pos,test,3381,POS-C022279,Cc1cc(=O)nc(N2CCC(NC(=O)Cc3cccs3)CC2)[nH]1,[M+H]+,143525,143527,333.13797,24,45.0,Cc1cc(=O)nc(N2CCC(NC(=O)Cc3cccs3)CC2)[nH]1,7 +pos,test,3382,POS-C022283,Cc1cc(=O)nc(SCC(=O)Nc2ccccc2C#N)[nH]1,[M+H]+,509173,509175,301.07537,49,20.0,Cc1cc(=O)nc(SCC(=O)Nc2ccccc2C#N)[nH]1,4 +pos,test,3383,POS-C022314,Cc1cc(Br)cc(C)c1S(=O)(=O)N1CCCC(n2cncn2)C1,[M+H]+,101834,101836,399.04848,50,20.0,Cc1cc(Br)cc(C)c1S(=O)(=O)N1CCCC(n2cncn2)C1,4 +pos,test,3384,POS-C022317,Cc1cc(Br)ccc1NC(=O)Nc1c[nH]c2ccccc12,[M+H]+,119739,119741,344.0393,14,30.0,Cc1cc(Br)ccc1NC(=O)Nc1c[nH]c2ccccc12,4 +pos,test,3385,POS-C022324,Cc1cc(C#N)nc(N2CCCC2c2cccnc2)n1,[M+H]+,91203,91205,266.14002,128,20.0,Cc1cc(C#N)nc(N2CCCC2c2cnccc2)n1,7 +pos,test,3386,POS-C022352,Cc1cc(C(=O)N2CCC(O)(c3ccc(F)cc3)C2)c2ccccc2n1,[M+H]+,541441,541443,351.15033,150,20.0,Cc1nc2ccccc2c(C(=O)N2CCC(O)(c3ccc(F)cc3)C2)c1,2 +pos,test,3387,POS-C022356,Cc1cc(C(=O)N2CCC(S(N)(=O)=O)C2)c2[nH]ncc2c1,[M+H]+,46068,46070,309.10159,15,20.0,Cc1cc(C(=O)N2CCC(S(N)(=O)=O)C2)c2[nH]ncc2c1,4 +pos,test,3388,POS-C022357,Cc1cc(C(=O)N2CCC(c3nc(-c4ccccc4)n[nH]3)CC2)c(C)[nH]1,[M+H]+,290147,290149,350.19754,18,60.0,Cc1cc(C(=O)N2CCC(c3nc(-c4ccccc4)n[nH]3)CC2)c(C)[nH]1,4 +pos,test,3389,POS-C022379,Cc1cc(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)nc(C2CC2)n1,[M+H]+,386326,386328,413.23359,4,60.0,Cc1cc(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)nc(C2CC2)n1,6 +pos,test,3390,POS-C022388,Cc1cc(C(=O)N2CCN(c3nc4c(S(C)(=O)=O)cccc4s3)CC2)c(C)o1,[M+H]+,479759,479761,420.10462,9,20.0,Cc1cc(C(=O)N2CCN(c3nc4c(S(C)(=O)=O)cccc4s3)CC2)c(C)o1,7 +pos,test,3391,POS-C022404,Cc1cc(C(=O)N2CCc3cc(F)cc(C)c3C2)c2c(C)[nH]nc2n1,[M+H]+,248840,248842,339.16156,11,45.0,Cc1nc2n[nH]c(C)c2c(C(=O)N2CCc3c(C2)c(C)cc(F)c3)c1,6 +pos,test,3392,POS-C022410,Cc1cc(C(=O)NC(C(=O)O)c2cc(F)ccc2F)c(C)[nH]1,[M+H]+,87257,87259,309.10452,16,15.0,Cc1cc(C(=O)NC(C(=O)O)c2c(F)ccc(F)c2)c(C)[nH]1,4 +pos,test,3393,POS-C022420,Cc1cc(C(=O)NC2(C)CCC2)c(C)n1-c1nccs1,[M+H]+,103524,103526,290.13216,90,60.0,Cc1cc(C(=O)NC2(C)CCC2)c(C)n1-c1nccs1,7 +pos,test,3394,POS-C022429,Cc1cc(C(=O)NC2CCC(C(F)(F)F)CC2)co1,[M+H]+,45239,45241,276.12059,57,20.0,Cc1cc(C(=O)NC2CCC(C(F)(F)F)CC2)co1,7 +pos,test,3395,POS-C022434,Cc1cc(C(=O)NC2CN(c3ncnc4ccsc34)C2)n(C)n1,[M+H]+,94598,94600,329.11791,63,60.0,Cc1cc(C(=O)NC2CN(c3ncnc4ccsc34)C2)n(C)n1,7 +pos,test,3396,POS-C022445,Cc1cc(C(=O)NCC2(C(=O)O)CCOCC2)c(C)o1,[M+H]+,510925,510927,282.1336,21,15.0,Cc1cc(C(=O)NCC2(C(=O)O)CCOCC2)c(C)o1,4 +pos,test,3397,POS-C022448,Cc1cc(C(=O)NCC2CCCOC2)nn1-c1ccc(F)cc1F,[M+H]+,174262,174264,336.15181,86,20.0,Cc1cc(C(=O)NCC2CCCOC2)nn1-c1c(F)cc(F)cc1,7 +pos,test,3398,POS-C022453,Cc1cc(C(=O)NCCC(CCO)c2cccs2)c(C)o1,[M+H]+,147263,147265,308.13149,27,20.0,Cc1cc(C(=O)NCCC(CCO)c2cccs2)c(C)o1,7 +pos,test,3399,POS-C022460,Cc1cc(C(=O)NCCc2ccc(C(F)(F)F)cc2)nn1C,[M+H]+,92521,92523,312.13182,19,20.0,Cc1cc(C(=O)NCCc2ccc(C(F)(F)F)cc2)nn1C,7 +pos,test,3400,POS-C022463,Cc1cc(C(=O)NCCc2csc(-c3ccccc3)n2)n(C)n1,[M+H]+,172794,172796,327.12741,38,20.0,Cc1nn(C)c(C(=O)NCCc2csc(-c3ccccc3)n2)c1,7 +pos,test,3401,POS-C022478,Cc1cc(C(=O)NCc2ccnc(-c3ccsc3)c2)c(C)o1,[M+H]+,164581,164583,313.10053,16,20.0,Cc1cc(C(=O)NCc2ccnc(-c3ccsc3)c2)c(C)o1,5 +pos,test,3402,POS-C022480,Cc1cc(C(=O)NCc2nc3ccccc3[nH]2)nc(C2CC2)n1,[M+H]+,523319,523321,308.15059,18,45.0,Cc1cc(C(=O)NCc2nc3ccccc3[nH]2)nc(C2CC2)n1,7 +pos,test,3403,POS-C022491,Cc1cc(C(=O)Nc2cc(C)nn2-c2ccccc2)nc(C2CC2)n1,[M+H]+,250120,250122,334.16624,56,20.0,Cc1cc(C(=O)Nc2cc(C)nn2-c2ccccc2)nc(C2CC2)n1,7 +pos,test,3404,POS-C022502,Cc1cc(C(=O)Nc2ccc3c(c2)C(=O)NC3)nn1-c1ccc(F)cc1,[M+H]+,240100,240102,351.12518,29,20.0,Cc1cc(C(=O)Nc2cc3c(cc2)CNC3=O)nn1-c1ccc(F)cc1,7 +pos,test,3405,POS-C022510,Cc1cc(C(=O)Nc2cccc3ncccc23)nc(C2CC2)n1,[M+H]+,528058,528060,305.13969,16,20.0,Cc1cc(C(=O)Nc2cccc3ncccc23)nc(C2CC2)n1,7 +pos,test,3406,POS-C022512,Cc1cc(C(=O)Nc2cccnc2N(C)C)nn1C,[M+H]+,47370,47372,260.15059,18,60.0,Cc1cc(C(=O)Nc2c(N(C)C)nccc2)nn1C,7 +pos,test,3407,POS-C022522,Cc1cc(C(=O)Nc2nc3c(s2)CN(C)CC3)on1,[M+H]+,26970,26972,279.09102,29,20.0,Cc1cc(C(=O)Nc2nc3c(s2)CN(C)CC3)on1,4 +pos,test,3408,POS-C022530,Cc1cc(C(=O)O)c(C)n1-c1ccn(C)n1,[M+H]+,14403,14405,220.10805,16,15.0,Cc1cc(C(=O)O)c(C)n1-c1nn(C)cc1,4 +pos,test,3409,POS-C022534,Cc1cc(C(=O)O)c(C)n1C,[M+H]+,435453,435455,154.08625,62,20.0,Cc1cc(C(=O)O)c(C)n1C,4 +pos,test,3410,POS-C022545,Cc1cc(C(=O)O)c2[nH]ncc2c1,[M+H]+,445477,445479,177.06585,107,20.0,Cc1cc(C(=O)O)c2[nH]ncc2c1,7 +pos,test,3411,POS-C022581,Cc1cc(C(=O)O)sc1-c1cnn(C)c1,[M+H]+,508,510,223.05357,119,20.0,Cc1c(-c2cn(C)nc2)sc(C(=O)O)c1,7 +pos,test,3412,POS-C022582,Cc1cc(C(=O)O)sc1CN1CCNCC1,[M+H]+,17347,17349,241.10052,40,60.0,Cc1c(CN2CCNCC2)sc(C(=O)O)c1,7 +pos,test,3413,POS-C022585,Cc1cc(C(C)(C)C)cc(C)c1S(=O)(=O)N1CC(=O)Nc2ccccc21,[M+H]+,292531,292533,373.15804,17,20.0,Cc1cc(C(C)(C)C)cc(C)c1S(=O)(=O)N1CC(=O)Nc2ccccc21,4 +pos,test,3414,POS-C022586,Cc1cc(C(C)(C)C)cc(S(=O)(=O)Nc2ccc(C(=O)N3CCOCC3)cc2)c1C,[M+H]+,359230,359232,431.1999,26,60.0,Cc1cc(C(C)(C)C)cc(S(=O)(=O)Nc2ccc(C(=O)N3CCOCC3)cc2)c1C,4 +pos,test,3415,POS-C022587,Cc1cc(C(C)C)nc(N2CCC(CC(=O)O)CC2)n1,[M+H]+,112339,112341,278.1863,16,20.0,Cc1cc(C(C)C)nc(N2CCC(CC(=O)O)CC2)n1,6 +pos,test,3416,POS-C022589,Cc1cc(C(C)Nc2ccccc2)c2nc(N3CCOCC3)cc(=O)n2c1,[M+H]+,318243,318245,365.1972,7,20.0,Cc1cn2c(=O)cc(N3CCOCC3)nc2c(C(C)Nc2ccccc2)c1,4 +pos,test,3417,POS-C022591,Cc1cc(C(F)(F)F)c2cc(C(=O)O)oc2n1,[M+H]+,6530,6532,246.03725,19,45.0,Cc1cc(C(F)(F)F)c2cc(C(=O)O)oc2n1,4 +pos,test,3418,POS-C022598,Cc1cc(C(F)(F)F)nc(N2CCC(c3ncc[nH]3)CC2)n1,[M+H]+,65843,65845,312.14306,150,20.0,Cc1cc(C(F)(F)F)nc(N2CCC(c3ncc[nH]3)CC2)n1,3 +pos,test,3419,POS-C022607,Cc1cc(C(F)(F)F)nn1CC(=O)N(C)C1CCCCC1,[M+H]+,75168,75170,304.16312,17,20.0,Cc1cc(C(F)(F)F)nn1CC(=O)N(C)C1CCCCC1,7 +pos,test,3420,POS-C022610,Cc1cc(C(F)(F)F)nn1CC(=O)O,[M+H]+,433194,433196,209.05324,23,20.0,Cc1cc(C(F)(F)F)nn1CC(=O)O,4 +pos,test,3421,POS-C022611,Cc1cc(C(F)(F)F)nn1CC(C)C(=O)O,[M+H]+,439977,439979,237.08454,21,15.0,Cc1cc(C(F)(F)F)nn1CC(C)C(=O)O,7 +pos,test,3422,POS-C022632,Cc1cc(C)c(-c2cc(NC(=O)C3CCOC3)n[nH]2)cc1C,[M+H]+,182966,182968,300.17065,48,45.0,Cc1cc(C)c(-c2cc(NC(=O)C3CCOC3)n[nH]2)cc1C,7 +pos,test,3423,POS-C022634,Cc1cc(C)c(-c2n[nH]c(C)c2C)cc1C(=O)N1CC(c2ccc(C#N)cc2)C1,[M+H]+,365662,365664,385.20229,10,20.0,Cc1c(C(=O)N2CC(c3ccc(C#N)cc3)C2)cc(-c2n[nH]c(C)c2C)c(C)c1,11 +pos,test,3424,POS-C022638,Cc1cc(C)c(/C=C2\C(=O)Nc3ccccc32)[nH]1,[M+H]+,87869,87871,239.11789,58,60.0,Cc1cc(C)c(/C=C2\C(=O)Nc3ccccc23)[nH]1,4 +pos,test,3425,POS-C022640,Cc1cc(C)c(/C=N/NC(=O)c2cccc(Cl)c2)c(C)c1,[M+H]+,467396,467398,301.11022,74,20.0,Cc1cc(C)c(/C=N/NC(=O)c2cccc(Cl)c2)c(C)c1,4 +pos,test,3426,POS-C022646,Cc1cc(C)c(C#N)c(N2CCOC(C(=O)N3CCCCC3)C2)n1,[M+H]+,476639,476641,329.1972,12,20.0,Cc1cc(C)c(C#N)c(N2CCOC(C(=O)N3CCCCC3)C2)n1,7 +pos,test,3427,POS-C022652,Cc1cc(C)c(C(=O)Cn2cccc(-c3nc(C4CC4)no3)c2=O)cc1C,[M+H]+,311229,311231,364.16557,44,60.0,Cc1cc(C)c(C(=O)Cn2cccc(-c3nc(C4CC4)no3)c2=O)cc1C,4 +pos,test,3428,POS-C022654,Cc1cc(C)c(C(=O)N2CC(S(=O)(=O)c3nncn3C)C2)c(C)c1,[M+H]+,144055,144057,349.13289,29,60.0,Cc1cc(C)c(C(=O)N2CC(S(=O)(=O)c3nncn3C)C2)c(C)c1,9 +pos,test,3429,POS-C022661,Cc1cc(C)c(C(=O)N2CCCC[C@@H]2C(=O)O)o1,[M+H]+,47815,47817,252.12303,16,60.0,Cc1cc(C)c(C(=O)N2CCCC[C@@H]2C(=O)O)o1,7 +pos,test,3430,POS-C022672,Cc1cc(C)c(C(=O)O)c(OC2CCC2)n1,[M+H]+,28313,28315,222.11247,70,20.0,Cc1nc(OC2CCC2)c(C(=O)O)c(C)c1,7 +pos,test,3431,POS-C022675,Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(n3ccnn3)C2)c1C,[M+H]+,149283,149285,335.15362,31,20.0,Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(n3ccnn3)C2)c1C,7 +pos,test,3432,POS-C022684,Cc1cc(C)c(C)c(S(=O)(=O)NCCCn2ccnc2)c1C,[M+H]+,150563,150565,322.15837,71,60.0,Cc1cc(C)c(C)c(S(=O)(=O)NCCCn2ccnc2)c1C,7 +pos,test,3433,POS-C022691,Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccc3ncsc3c2)c1C,[M+H]+,523816,523818,347.08825,9,20.0,Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccc3ncsc3c2)c1C,7 +pos,test,3434,POS-C022694,Cc1cc(C)c(C)c(S(=O)(=O)Nc2cnn(C3CCOC3)c2)c1C,[M+H]+,190430,190432,350.15329,50,20.0,Cc1cc(C)c(C)c(S(=O)(=O)Nc2cnn(C3CCOC3)c2)c1C,4 +pos,test,3435,POS-C022698,Cc1cc(C)c(CNC(=O)C2CCN(c3cnc(N4CCSCC4)nc3)CC2)c(C)c1,[M+H]+,371921,371923,440.24786,23,45.0,Cc1cc(C)c(CNC(=O)C2CCN(c3cnc(N4CCSCC4)nc3)CC2)c(C)c1,4 +pos,test,3436,POS-C022702,Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(N4CCN(C)CC4)nc3)cc3c2c(C)cn3C(C)C)c(=O)[nH]1,[M+H]+,409171,409173,527.3129,9,20.0,Cc1cc(C)c(CNC(=O)c2c3c(C)cn(C(C)C)c3cc(-c3cnc(N4CCN(C)CC4)cc3)c2)c(=O)[nH]1,14 +pos,test,3437,POS-C022706,Cc1cc(C)c(CNc2ncnc3c2CN(C)CC3)c(=O)[nH]1,[M+H]+,146283,146285,300.18189,150,20.0,Cc1cc(C)c(CNc2ncnc3c2CN(C)CC3)c(=O)[nH]1,7 +pos,test,3438,POS-C022709,Cc1cc(C)c(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)c(C)c1,[M+H]+,288730,288732,343.15717,5,45.0,Cc1cc(C)c(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)c(C)c1,4 +pos,test,3439,POS-C022712,Cc1cc(C)c(NC(=O)C2CC3CCC2C3)c(C)c1,[M+H]+,191632,191634,258.18524,20,45.0,Cc1cc(C)c(NC(=O)C2CC3CCC2C3)c(C)c1,7 +pos,test,3440,POS-C022713,Cc1cc(C)c(NC(=O)C2CCCN2CCC(C)C)c(C)c1,[M+H]+,536863,536865,303.24309,18,60.0,Cc1cc(C)c(NC(=O)C2CCCN2CCC(C)C)c(C)c1,15 +pos,test,3441,POS-C022714,Cc1cc(C)c(NC(=O)C2CCN(S(=O)(=O)c3c(C)nn(-c4ccccc4)c3C)CC2)c(C)c1,[M+H]+,388226,388228,481.22679,21,30.0,Cc1cc(C)c(NC(=O)C2CCN(S(=O)(=O)c3c(C)nn(-c4ccccc4)c3C)CC2)c(C)c1,4 +pos,test,3442,POS-C022718,Cc1cc(C)c(NC(=O)CN2CCN(c3cccnn3)CC2)c(C)c1,[M+H]+,267508,267510,340.21319,10,20.0,Cc1cc(C)c(NC(=O)CN2CCN(c3nnccc3)CC2)c(C)c1,7 +pos,test,3443,POS-C022719,Cc1cc(C)c(NC(=O)CN2CCN(c3ccnc4ccccc34)CC2)c(C)c1,[M+H]+,368847,368849,389.23359,39,45.0,Cc1cc(C)c(NC(=O)CN2CCN(c3ccnc4ccccc34)CC2)c(C)c1,7 +pos,test,3444,POS-C022736,Cc1cc(C)c(NC(=O)c2ccc(Br)o2)c(C)c1,[M+H]+,60164,60166,308.02807,39,45.0,Cc1cc(C)c(NC(=O)c2ccc(Br)o2)c(C)c1,7 +pos,test,3445,POS-C022737,Cc1cc(C)c(NC(=O)c2cnn(-c3ccccn3)c2C)c(C)c1,[M+H]+,253742,253744,321.17099,4,20.0,Cc1cc(C)c(NC(=O)c2cnn(-c3ccccn3)c2C)c(C)c1,7 +pos,test,3446,POS-C022745,Cc1cc(C)c(S(=O)(=O)N(C)CC(=O)NC2CC2)c(C)c1,[M+H]+,110486,110488,311.14239,40,60.0,Cc1cc(C)c(S(=O)(=O)N(C)CC(=O)NC2CC2)c(C)c1,4 +pos,test,3447,POS-C022752,Cc1cc(C)c(S(=O)(=O)N2Cc3cncnc3C2)c(C)c1,[M+H]+,96482,96484,304.11142,22,20.0,Cc1cc(C)c(S(=O)(=O)N2Cc3cncnc3C2)c(C)c1,4 +pos,test,3448,POS-C022767,Cc1cc(C)c2[nH]cc(C(=O)O)c(=O)c2c1,[M+H]+,23224,23226,218.08117,44,20.0,Cc1cc(C)c2[nH]cc(C(=O)O)c(=O)c2c1,4 +pos,test,3449,POS-C022768,Cc1cc(C)c2c(-n3cccc3)c(C(=O)O)sc2n1,[M+H]+,58050,58052,273.06923,11,30.0,Cc1cc(C)c2c(-n3cccc3)c(C(=O)O)sc2n1,14 +pos,test,3450,POS-C022780,Cc1cc(C)c2c(N3CCOCC3)nc(C(=O)NCCCN3CCCCC3)nc2n1,[M+H]+,491268,491270,413.26595,22,45.0,Cc1cc(C)c2c(N3CCOCC3)nc(C(=O)NCCCN3CCCCC3)nc2n1,7 +pos,test,3451,POS-C022787,Cc1cc(C)c2c(c1)[C@@H](N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1)CCCN2CC1CCC(C(=O)O)CC1,[M+H]+,409071,409073,639.28767,28,20.0,Cc1cc(C)c2c(c1)[C@@H](N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nn(C)nn1)CCCN2CC1CCC(C(=O)O)CC1,4 +pos,test,3452,POS-C022790,Cc1cc(C)c2c(n1)sc1c(=O)n(-c3cccc(C(F)(F)F)c3)nnc12,[M+H]+,156116,156118,377.06784,18,30.0,Cc1cc(C)c2c(n1)sc1c2nnn(-c2cccc(C(F)(F)F)c2)c1=O,4 +pos,test,3453,POS-C022803,Cc1cc(C)c2ccc(NC3CCN(C4CCOCC4)C3)nc2n1,[M+H]+,268862,268864,327.21794,71,60.0,Cc1cc(C)c2ccc(NC3CCN(C4CCOCC4)C3)nc2n1,5 +pos,test,3454,POS-C022805,Cc1cc(C)c2nc(C)cc(C(=O)N3CCN(c4ccccn4)CC3)c2c1,[M+H]+,490453,490455,361.20229,45,60.0,Cc1cc(C)c2nc(C)cc(C(=O)N3CCN(c4ccccn4)CC3)c2c1,7 +pos,test,3455,POS-C022808,Cc1cc(C)c2nc(N(CCn3cccn3)C(=O)C3CC3)sc2c1,[M+H]+,219613,219615,341.14306,27,60.0,Cc1cc(C)c2nc(N(CCn3cccn3)C(=O)C3CC3)sc2c1,7 +pos,test,3456,POS-C022814,Cc1cc(C)c2oc(-c3cc(NC(=O)c4ccco4)ccc3O)nc2c1,[M+H]+,275527,275529,349.11828,33,20.0,Cc1cc(C)c2oc(-c3cc(NC(=O)c4ccco4)ccc3O)nc2c1,5 +pos,test,3457,POS-C022820,Cc1cc(C)c2sc(NC(=O)COc3ccccc3)nc2n1,[M+H]+,124128,124130,314.09577,39,20.0,Cc1cc(C)c2sc(NC(=O)COc3ccccc3)nc2n1,4 +pos,test,3458,POS-C022823,Cc1cc(C)cc(-c2cc3ncnc(-n4ncc(C#N)c4N)c3s2)c1,[M+H]+,201029,201031,347.10734,150,20.0,Cc1cc(C)cc(-c2cc3c(s2)c(-n2ncc(C#N)c2N)ncn3)c1,9 +pos,test,3459,POS-C022824,Cc1cc(C)cc(-c2nc3n(n2)N=C(c2ccc(Cl)cc2)CS3)c1,[M+H]+,201563,201565,355.07787,16,30.0,Cc1cc(C)cc(-c2nn3N=C(c4ccc(Cl)cc4)CSc3n2)c1,2 +pos,test,3460,POS-C022828,Cc1cc(C)cc(-c2nnc3sc(Cc4ccc(F)cc4)nn23)c1,[M+H]+,201942,201944,339.10742,13,45.0,Cc1cc(C)cc(-c2nnc3sc(Cc4ccc(F)cc4)nn23)c1,7 +pos,test,3461,POS-C022832,Cc1cc(C)cc(C(=O)N(NC(=O)c2ccc3c(c2C)CCCO3)C(C)(C)C)c1,[M+H]+,370161,370163,395.23292,34,60.0,Cc1cc(C)cc(C(=O)N(NC(=O)c2c(C)c3c(cc2)OCCC3)C(C)(C)C)c1,4 +pos,test,3462,POS-C022834,Cc1cc(C)cc(C(=O)N2CCCC(C(=O)NCc3cccc(C4(C)NC(=O)NC4=O)c3)C2)c1,[M+H]+,387281,387283,463.23398,8,30.0,Cc1cc(C)cc(C(=O)N2CCCC(C(=O)NCc3cc(C4(C)NC(=O)NC4=O)ccc3)C2)c1,7 +pos,test,3463,POS-C022838,Cc1cc(C)cc(C(=O)NC2CCN(Cc3ccccc3)CC2)c1,[M+H]+,321587,321589,323.21179,31,45.0,Cc1cc(C)cc(C(=O)NC2CCN(Cc3ccccc3)CC2)c1,7 +pos,test,3464,POS-C022843,Cc1cc(C)cc(C(=O)NCCc2nc3cccnc3n2C(C)C)c1,[M+H]+,539944,539946,337.20229,9,20.0,Cc1cc(C)cc(C(=O)NCCc2nc3cccnc3n2C(C)C)c1,8 +pos,test,3465,POS-C022848,Cc1cc(C)cc(C(=O)Nc2ccccc2-c2ncn[nH]2)c1,[M+H]+,165049,165051,293.13969,12,20.0,Cc1cc(C)cc(C(=O)Nc2ccccc2-c2ncn[nH]2)c1,7 +pos,test,3466,POS-C022872,Cc1cc(C)cc(NC(=O)CSc2c[nH]c3ccccc23)c1,[M+H]+,211187,211189,311.12126,21,20.0,Cc1cc(C)cc(NC(=O)CSc2c[nH]c3ccccc23)c1,7 +pos,test,3467,POS-C022877,Cc1cc(C)cc(NC(=O)Cn2c(C(F)(F)F)nc3ccccc32)c1,[M+H]+,203577,203579,348.13182,15,20.0,Cc1cc(C)cc(NC(=O)Cn2c(C(F)(F)F)nc3ccccc32)c1,7 +pos,test,3468,POS-C022887,Cc1cc(C)cc(NC(=O)c2cccn2Cc2noc(C)n2)c1,[M+H]+,172297,172299,311.15025,54,20.0,Cc1cc(C)cc(NC(=O)c2cccn2Cc2noc(C)n2)c1,4 +pos,test,3469,POS-C022905,Cc1cc(C)cc(OCC(=O)N2CCC(c3nnc(N)o3)CC2)c1,[M+H]+,188545,188547,331.17647,25,20.0,Cc1cc(C)cc(OCC(=O)N2CCC(c3nnc(N)o3)CC2)c1,6 +pos,test,3470,POS-C022908,Cc1cc(C)cc(OCC(=O)NCCOc2ccc(F)cc2)c1,[M+H]+,474351,474353,318.15,12,60.0,Cc1cc(C)cc(OCC(=O)NCCOc2ccc(F)cc2)c1,6 +pos,test,3471,POS-C022921,Cc1cc(C)cc(Oc2ccc(CNC(=O)[C@H](C)N)cc2C)c1,[M+H]+,263912,263914,313.19105,89,20.0,Cc1cc(C)cc(Oc2c(C)cc(CNC(=O)[C@H](C)N)cc2)c1,4 +pos,test,3472,POS-C022931,Cc1cc(C)n(-c2cc(N3CCN(CC(=O)N4CCC(C)CC4)CC3)ncn2)n1,[M+H]+,326545,326547,398.26628,150,20.0,Cc1cc(C)n(-c2cc(N3CCN(CC(=O)N4CCC(C)CC4)CC3)ncn2)n1,7 +pos,test,3473,POS-C022949,Cc1cc(C)n(-c2ccc(C(=O)N3CCC(N4CCNC4=O)CC3)cn2)n1,[M+H]+,266024,266026,369.20335,6,20.0,Cc1nn(-c2ncc(C(=O)N3CCC(N4CCNC4=O)CC3)cc2)c(C)c1,7 +pos,test,3474,POS-C022952,Cc1cc(C)n(-c2ccc(C(=O)NCc3ccc(C(C)C)cc3)cn2)n1,[M+H]+,318217,318219,349.20229,70,60.0,Cc1cc(C)n(-c2ccc(C(=O)NCc3ccc(C(C)C)cc3)cn2)n1,5 +pos,test,3475,POS-C022957,Cc1cc(C)n(-c2ccc(C(=O)O)cc2F)n1,[M+H]+,449098,449100,235.08773,150,20.0,Cc1nn(-c2c(F)cc(C(=O)O)cc2)c(C)c1,7 +pos,test,3476,POS-C022966,Cc1cc(C)n(-c2ccc(NC(=O)C3CCN(C)C3)cc2F)n1,[M+H]+,182711,182713,317.17722,14,20.0,Cc1nn(-c2c(F)cc(NC(=O)C3CCN(C)C3)cc2)c(C)c1,4 +pos,test,3477,POS-C022967,Cc1cc(C)n(-c2ccc(NC(=O)N3CCSCC3)cc2F)n1,[M+H]+,137550,137552,335.13364,111,60.0,Cc1nn(-c2c(F)cc(NC(=O)N3CCSCC3)cc2)c(C)c1,7 +pos,test,3478,POS-C022975,Cc1cc(C)n(-c2cccc(NC(=O)c3nccnc3N)c2)n1,[M+H]+,128863,128865,309.14583,7,45.0,Cc1nn(-c2cccc(NC(=O)c3nccnc3N)c2)c(C)c1,6 +pos,test,3479,POS-C022977,Cc1cc(C)n(-c2ccnc(N3CCC(C(=O)N4CCC5(CC4)OCCO5)CC3)n2)n1,[M+H]+,345353,345355,427.24521,43,20.0,Cc1cc(C)n(-c2ccnc(N3CCC(C(=O)N4CCC5(CC4)OCCO5)CC3)n2)n1,7 +pos,test,3480,POS-C022981,Cc1cc(C)n(-c2ccnc(NCc3ccc(Br)cc3)n2)n1,[M+H]+,125348,125350,358.06618,35,20.0,Cc1cc(C)n(-c2ccnc(NCc3ccc(Br)cc3)n2)n1,4 +pos,test,3481,POS-C022994,Cc1cc(C)n(-c2nc3c(c(=O)n2CC(=O)N2CCOCC2)CCCC3)n1,[M+H]+,267739,267741,372.20302,15,45.0,Cc1cc(C)n(-c2nc3c(c(=O)n2CC(=O)N2CCOCC2)CCCC3)n1,7 +pos,test,3482,POS-C023001,Cc1cc(C)n(-c2ncnc3sc(C)c(-c4ccccc4)c23)n1,[M+H]+,204966,204968,321.11684,150,20.0,Cc1cc(C)n(-c2ncnc3sc(C)c(-c4ccccc4)c23)n1,5 +pos,test,3483,POS-C023002,Cc1cc(C)n(-c2ncnc3scc(-c4cccs4)c23)n1,[M+H]+,84415,84417,313.05761,18,20.0,Cc1cc(C)n(-c2ncnc3scc(-c4cccs4)c23)n1,6 +pos,test,3484,POS-C023022,Cc1cc(C)n(C(CNC(=O)c2cn(C)nn2)c2cccs2)n1,[M+H]+,101402,101404,331.13356,150,20.0,Cc1cc(C)n(C(CNC(=O)c2cn(C)nn2)c2cccs2)n1,7 +pos,test,3485,POS-C023026,Cc1cc(C)n(CC(=O)N/N=C/c2cccc(Br)c2)n1,[M+H]+,62730,62732,335.0502,23,30.0,Cc1cc(C)n(CC(=O)N/N=C/c2cccc(Br)c2)n1,4 +pos,test,3486,POS-C023043,Cc1cc(C)n(CCC(=O)NCc2cccnc2Oc2ccccc2)n1,[M+H]+,287656,287658,351.18155,8,45.0,Cc1nn(CCC(=O)NCc2c(Oc3ccccc3)nccc2)c(C)c1,7 +pos,test,3487,POS-C023051,Cc1cc(C)n(CCNC(=O)C(C)n2nc3c(cc2=O)CCC3)n1,[M+H]+,191306,191308,330.19245,11,60.0,Cc1cc(C)n(CCNC(=O)C(C)n2nc3c(cc2=O)CCC3)n1,5 +pos,test,3488,POS-C023054,Cc1cc(C)n(CCNC(=O)c2cc(-c3ccco3)on2)n1,[M+H]+,457552,457554,301.12952,95,20.0,Cc1cc(C)n(CCNC(=O)c2cc(-c3ccco3)on2)n1,7 +pos,test,3489,POS-C023066,Cc1cc(C)n(Cc2ccc(C(=O)O)o2)n1,[M+H]+,13429,13431,221.09207,17,20.0,Cc1nn(Cc2ccc(C(=O)O)o2)c(C)c1,7 +pos,test,3490,POS-C023077,Cc1cc(C)n(N=Cc2ccc3ccccc3c2)c(=O)c1C#N,[M+H]+,240168,240170,302.12879,21,20.0,Cc1cc(C)n(N=Cc2ccc3ccccc3c2)c(=O)c1C#N,4 +pos,test,3491,POS-C023079,Cc1cc(C)n(S(=O)(=O)c2cc(Cl)ccc2Cl)n1,[M+H]+,10140,10142,304.99128,25,30.0,Cc1cc(C)n(S(=O)(=O)c2cc(Cl)ccc2Cl)n1,7 +pos,test,3492,POS-C023083,Cc1cc(C)n2ccc(C(=O)O)c2n1,[M+H]+,356,358,191.0815,121,20.0,Cc1nc2c(C(=O)O)ccn2c(C)c1,5 +pos,test,3493,POS-C023094,Cc1cc(C)n2nc(CC(=O)N3CCCC3c3ccccc3C)nc2n1,[M+H]+,290190,290192,350.19754,150,20.0,Cc1nc2nc(CC(=O)N3CCCC3c3ccccc3C)nn2c(C)c1,6 +pos,test,3494,POS-C023107,Cc1cc(C)nc(-c2noc(C3CCCOCC3)n2)c1,[M+H]+,102628,102630,274.155,42,45.0,Cc1cc(C)nc(-c2noc(C3CCCOCC3)n2)c1,7 +pos,test,3495,POS-C023108,Cc1cc(C)nc(-n2nc(C(C)(C)C)cc2OCC(=O)N2CCN(c3ccccc3)CC2)n1,[M+H]+,381222,381224,449.26595,53,60.0,Cc1cc(C)nc(-n2nc(C(C)(C)C)cc2OCC(=O)N2CCN(c3ccccc3)CC2)n1,7 +pos,test,3496,POS-C023139,Cc1cc(C)nc(N2CCN(c3nsc4ccccc34)CC2)n1,[M+H]+,177732,177734,326.14339,34,45.0,Cc1cc(C)nc(N2CCN(c3nsc4ccccc34)CC2)n1,7 +pos,test,3497,POS-C023165,Cc1cc(C)nc(NS(=O)(=O)c2ccc(Nc3nc(-c4c(C)nc5sccn45)cs3)cc2)n1,[M+H]+,307554,307556,498.08351,93,20.0,Cc1cc(C)nc(NS(=O)(=O)c2ccc(Nc3nc(-c4c(C)nc5sccn45)cs3)cc2)n1,7 +pos,test,3498,POS-C023167,Cc1cc(C)nc(Nc2ccc(C(=O)N[C@H](CO)Cc3ccccc3)cc2)n1,[M+H]+,338033,338035,377.1972,7,20.0,Cc1cc(C)nc(Nc2ccc(C(=O)N[C@H](CO)Cc3ccccc3)cc2)n1,3 +pos,test,3499,POS-C023169,Cc1cc(C)nc(Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)n1,[M+H]+,188218,188220,347.15362,62,60.0,Cc1cc(C)nc(Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)n1,6 +pos,test,3500,POS-C023172,Cc1cc(C)nc(OC2CCC(NC(=O)CCc3c(C)noc3C)CC2)n1,[M+H]+,299311,299313,373.22342,81,60.0,Cc1cc(C)nc(OC2CCC(NC(=O)CCc3c(C)onc3C)CC2)n1,4 +pos,test,3501,POS-C023181,Cc1cc(C)nc(OC2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)C2)n1,[M+H]+,170831,170833,418.10429,7,20.0,Cc1cc(C)nc(OC2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)C2)n1,7 +pos,test,3502,POS-C023196,Cc1cc(C)nc(SCc2nnc(SCC(=O)Nc3cccc(Cl)c3)n2C)n1,[M+H]+,212767,212769,435.0823,38,20.0,Cc1cc(C)nc(SCc2nnc(SCC(=O)Nc3cccc(Cl)c3)n2C)n1,7 +pos,test,3503,POS-C023198,Cc1cc(C2(C(=O)O)CC2)on1,[M+H]+,438993,438995,168.06552,121,20.0,Cc1noc(C2(C(=O)O)CC2)c1,4 +pos,test,3504,POS-C023207,Cc1cc(C2CCCN2C(=O)C2CCCCCC2)on1,[M+H]+,520966,520968,277.19105,35,60.0,Cc1noc(C2CCCN2C(=O)C2CCCCCC2)c1,7 +pos,test,3505,POS-C023223,Cc1cc(CC(=O)N2CCCC(c3ccc(F)cc3)CC2)no1,[M+H]+,220538,220540,317.16598,115,20.0,Cc1cc(CC(=O)N2CCCC(c3ccc(F)cc3)CC2)no1,7 +pos,test,3506,POS-C023225,Cc1cc(CC(=O)N[C@@H]2CC(Cn3cc(Cl)cn3)C[C@H]2O)n(C)n1,[M+H]+,147828,147830,352.15348,40,20.0,Cc1nn(C)c(CC(=O)N[C@@H]2CC(Cn3cc(Cl)cn3)C[C@H]2O)c1,7 +pos,test,3507,POS-C023228,Cc1cc(CC(=O)O)n(C)n1,[M+H]+,557920,557922,155.0815,22,20.0,Cc1nn(C)c(CC(=O)O)c1,7 +pos,test,3508,POS-C023238,Cc1cc(CCNC(=O)[C@]23CCC[C@H]2NCC3)nn1C,[M+H]+,113716,113718,277.20229,44,60.0,Cc1cc(CCNC(=O)[C@]23CCC[C@H]2NCC3)nn1C,7 +pos,test,3509,POS-C023249,Cc1cc(CN2CCC(COc3nc(C)nc(C)c3F)CC2)on1,[M+H]+,189732,189734,335.18778,74,20.0,Cc1cc(CN2CCC(COc3nc(C)nc(C)c3F)CC2)on1,4 +pos,test,3510,POS-C023257,Cc1cc(CN2Cc3ccccc3CC2C(=O)N2CCCC2)n[nH]1,[M+H]+,264660,264662,325.20229,23,60.0,Cc1cc(CN2Cc3ccccc3CC2C(=O)N2CCCC2)n[nH]1,7 +pos,test,3511,POS-C023262,Cc1cc(CNC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)on1,[M+H]+,513664,513666,343.13764,14,30.0,Cc1noc(CNC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)c1,7 +pos,test,3512,POS-C023264,Cc1cc(CNC(=O)N2CCN(c3ccc(F)cc3Cl)CC2)n[nH]1,[M+H]+,518599,518601,352.13349,150,20.0,Cc1cc(CNC(=O)N2CCN(c3c(Cl)cc(F)cc3)CC2)n[nH]1,7 +pos,test,3513,POS-C023268,Cc1cc(CNC(=O)Nc2ccc3c(c2)OCO3)nc(N(C)C)n1,[M+H]+,140316,140318,330.15607,20,30.0,Cc1cc(CNC(=O)Nc2ccc3c(c2)OCO3)nc(N(C)C)n1,4 +pos,test,3514,POS-C023269,Cc1cc(CNC(=O)[C@@H]2C[C@H]2c2ccc(F)cc2)ncn1,[M+H]+,462148,462150,286.13502,53,20.0,Cc1cc(CNC(=O)[C@@H]2C[C@H]2c2ccc(F)cc2)ncn1,4 +pos,test,3515,POS-C023272,Cc1cc(CNC(=O)c2cc3ccccc3[nH]2)n[nH]1,[M+H]+,61840,61842,255.12404,22,20.0,Cc1cc(CNC(=O)c2cc3ccccc3[nH]2)n[nH]1,6 +pos,test,3516,POS-C023276,Cc1cc(CNC(C)COc2ccc(F)cc2)n[nH]1,[M+H]+,71218,71220,264.15067,18,20.0,Cc1cc(CNC(C)COc2ccc(F)cc2)n[nH]1,7 +pos,test,3517,POS-C023298,Cc1cc(Cl)cc2sc(NCCN3CCOCC3)nc12,[M+H]+,70957,70959,312.09319,11,30.0,Cc1cc(Cl)cc2sc(NCCN3CCOCC3)nc12,7 +pos,test,3518,POS-C023299,Cc1cc(Cl)ccc1-n1ncc2c(N3CCCCC3)ncnc21,[M+H]+,170337,170339,328.13235,73,60.0,Cc1cc(Cl)ccc1-n1ncc2c(N3CCCCC3)ncnc21,5 +pos,test,3519,POS-C023301,Cc1cc(Cl)ccc1C(=O)NCc1ccc(C(=O)O)o1,[M+H]+,57533,57535,294.05276,135,20.0,Cc1c(C(=O)NCc2ccc(C(=O)O)o2)ccc(Cl)c1,4 +pos,test,3520,POS-C023306,Cc1cc(Cl)ccc1NC(=O)N1CCN(C2=CC3=NC(C)CN3C=N2)CC1,[M+H]+,261397,261399,387.16946,24,45.0,Cc1cc(Cl)ccc1NC(=O)N1CCN(C2=CC3=NC(C)CN3C=N2)CC1,7 +pos,test,3521,POS-C023313,Cc1cc(Cl)ccc1OCC(=O)NCCc1nc2ccccc2[nH]1,[M+H]+,208918,208920,344.11603,20,60.0,Cc1cc(Cl)ccc1OCC(=O)NCCc1nc2ccccc2[nH]1,7 +pos,test,3522,POS-C023315,Cc1cc(Cl)ccc1OCC(=O)Oc1cccc2ccccc12,[M+H]+,532593,532595,327.07825,5,60.0,Cc1cc(Cl)ccc1OCC(=O)Oc1cccc2ccccc12,4 +pos,test,3523,POS-C023316,Cc1cc(Cl)ccc1OCCCC(=O)N1CCCc2ccccc21,[M+H]+,286241,286243,344.14118,61,30.0,Cc1cc(Cl)ccc1OCCCC(=O)N1CCCc2ccccc21,7 +pos,test,3524,POS-C023326,Cc1cc(F)c(Nc2ncnc3cc(OCc4ccccc4)ccc23)cc1O,[M+H]+,544547,544549,376.14558,43,45.0,Cc1cc(F)c(Nc2c3ccc(OCc4ccccc4)cc3ncn2)cc1O,6 +pos,test,3525,POS-C023337,Cc1cc(F)cc2[nH]c(C(=O)NC3(CCO)CC3)cc12,[M+H]+,95694,95696,277.13468,86,20.0,Cc1c2cc(C(=O)NC3(CCO)CC3)[nH]c2cc(F)c1,4 +pos,test,3526,POS-C023348,Cc1cc(F)ccc1Cn1cc(C(C)(C)NS(C)(=O)=O)nn1,[M+H]+,73323,73325,327.12855,9,20.0,Cc1c(Cn2cc(C(C)(C)NS(C)(=O)=O)nn2)ccc(F)c1,7 +pos,test,3527,POS-C023363,Cc1cc(F)ccc1[C@H](C)n1cc(CC(O)c2ccccn2)nn1,[M+H]+,213236,213238,327.16156,68,60.0,Cc1c([C@H](C)n2cc(CC(O)c3ccccn3)nn2)ccc(F)c1,7 +pos,test,3528,POS-C023366,Cc1cc(F)cnc1C(=O)N1CCN(c2nsc3ccccc23)CC1,[M+H]+,528701,528703,357.11799,34,60.0,Cc1cc(F)cnc1C(=O)N1CCN(c2nsc3ccccc23)CC1,7 +pos,test,3529,POS-C023370,Cc1cc(I)ccc1NC(=O)C1CC(O)CN1C(=O)Oc1ccccc1,[M+H]+,248964,248966,467.04623,10,15.0,Cc1c(NC(=O)C2CC(O)CN2C(=O)Oc2ccccc2)ccc(I)c1,4 +pos,test,3530,POS-C023376,Cc1cc(N(C)C)nc(CNC(=O)c2cccc(Cl)c2)n1,[M+H]+,95311,95313,305.11636,10,20.0,Cc1cc(N(C)C)nc(CNC(=O)c2cccc(Cl)c2)n1,7 +pos,test,3531,POS-C023378,Cc1cc(N(C)C)nc(N2CCN(C(C)c3ccccc3)CC2)n1,[M+H]+,270496,270498,326.23392,23,60.0,Cc1cc(N(C)C)nc(N2CCN(C(C)c3ccccc3)CC2)n1,7 +pos,test,3532,POS-C023379,Cc1cc(N(C)C)nc(N2CCN(CC(=O)N3CCOCC3)CC2)n1,[M+H]+,526956,526958,349.23465,25,45.0,Cc1cc(N(C)C)nc(N2CCN(CC(=O)N3CCOCC3)CC2)n1,7 +pos,test,3533,POS-C023381,Cc1cc(N(C)C)nc(N2CCN(c3ccc(Cl)cn3)CC2)n1,[M+H]+,463480,463482,333.1589,22,20.0,Cc1cc(N(C)C)nc(N2CCN(c3ccc(Cl)cn3)CC2)n1,23 +pos,test,3534,POS-C023408,Cc1cc(N2C(=O)c3ccccc3C2=O)ccc1C(=O)N1CC=CCC1,[M+H]+,305409,305411,347.13902,7,20.0,Cc1c(C(=O)N2CC=CCC2)ccc(N2C(=O)c3ccccc3C2=O)c1,4 +pos,test,3535,POS-C023409,Cc1cc(N2C3CCC2CC2(C3)CN(C)C(=O)C(C)O2)nc(C)n1,[M+H]+,235231,235233,331.21285,50,60.0,Cc1cc(N2C3CCC2CC2(C3)CN(C)C(=O)C(C)O2)nc(C)n1,7 +pos,test,3536,POS-C023417,Cc1cc(N2CC(Oc3ccnc(C(F)(F)F)c3)C2)n2nccc2n1,[M+H]+,120579,120581,350.12232,11,60.0,Cc1cc(N2CC(Oc3ccnc(C(F)(F)F)c3)C2)n2nccc2n1,4 +pos,test,3537,POS-C023424,Cc1cc(N2CC3CN(C(=O)CCC(F)(F)F)CC3C2)ncn1,[M+H]+,102334,102336,329.15837,62,60.0,Cc1cc(N2CC3CN(C(=O)CCC(F)(F)F)CC3C2)ncn1,4 +pos,test,3538,POS-C023428,Cc1cc(N2CC3CN(S(=O)(=O)N4CCCC4)CC3C2)ncn1,[M+H]+,515104,515106,338.16452,58,60.0,Cc1cc(N2CC3CN(S(=O)(=O)N4CCCC4)CC3C2)ncn1,5 +pos,test,3539,POS-C023437,Cc1cc(N2CCC(CNC(=O)C3CCOC3)CC2)ccn1,[M+H]+,194338,194340,304.20195,34,20.0,Cc1cc(N2CCC(CNC(=O)C3CCOC3)CC2)ccn1,5 +pos,test,3540,POS-C023441,Cc1cc(N2CCC(CO)CC2)nc(-c2cccnc2)n1,[M+H]+,143263,143265,285.17099,150,20.0,Cc1cc(N2CCC(CO)CC2)nc(-c2cnccc2)n1,5 +pos,test,3541,POS-C023442,Cc1cc(N2CCC(COc3cc(-n4nc(C)cc4C)ncn3)CC2)n2nc(C)cc2n1,[M+H]+,358071,358073,433.24588,150,20.0,Cc1nc2cc(C)nn2c(N2CCC(COc3ncnc(-n4nc(C)cc4C)c3)CC2)c1,4 +pos,test,3542,POS-C023447,Cc1cc(N2CCC(Cn3cnc4cc(F)ccc4c3=O)CC2)n2nc(C)cc2n1,[M+H]+,545260,545262,407.19901,66,60.0,Cc1cc(N2CCC(Cn3cnc4cc(F)ccc4c3=O)CC2)n2nc(C)cc2n1,6 +pos,test,3543,POS-C023454,Cc1cc(N2CCC(NC(=O)C(C)Oc3ccccc3)CC2)n[nH]1,[M+H]+,476585,476587,329.1972,21,60.0,Cc1cc(N2CCC(NC(=O)C(C)Oc3ccccc3)CC2)n[nH]1,7 +pos,test,3544,POS-C023461,Cc1cc(N2CCC(Oc3ncc(Cl)cn3)CC2)nc(C)n1,[M+H]+,98530,98532,320.12726,13,30.0,Cc1cc(N2CCC(Oc3ncc(Cl)cn3)CC2)nc(C)n1,7 +pos,test,3545,POS-C023479,Cc1cc(N2CCCCC2)nc(NCCNS(=O)(=O)N(C)C)n1,[M+H]+,79924,79926,343.19107,62,60.0,Cc1cc(N2CCCCC2)nc(NCCNS(=O)(=O)N(C)C)n1,12 +pos,test,3546,POS-C023485,Cc1cc(N2CCN(C(=O)c3ccc(N(C)C)cc3)CC2)nc2nncn12,[M+H]+,263197,263199,366.20368,19,60.0,Cc1cc(N2CCN(C(=O)c3ccc(N(C)C)cc3)CC2)nc2nncn12,7 +pos,test,3547,POS-C023490,Cc1cc(N2CCN(C(=O)c3nccc4ccccc34)CC2)nc2nncn12,[M+H]+,280754,280756,374.17238,45,45.0,Cc1cc(N2CCN(C(=O)c3nccc4ccccc34)CC2)nc2nncn12,7 +pos,test,3548,POS-C023491,Cc1cc(N2CCN(C)CC2)nc(N2CCN(C(=O)c3ccc(Br)cc3)CC2)n1,[M+H]+,322594,322596,459.15025,16,20.0,Cc1cc(N2CCN(C)CC2)nc(N2CCN(C(=O)c3ccc(Br)cc3)CC2)n1,6 +pos,test,3549,POS-C023498,Cc1cc(N2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)n(-c2ccccc2)n1,[M+H]+,345422,345424,427.22746,74,60.0,Cc1nn(-c2ccccc2)c(N2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)c1,25 +pos,test,3550,POS-C023500,Cc1cc(N2CCN(c3ccc(C(=O)Nc4ccc(F)cc4)cc3)CC2)ccc1OC[C@@H]1CO[C@@](Cn2cncn2)(c2ccc(F)cc2F)C1,[M+H]+,417699,417701,683.2952,81,20.0,Cc1c(OC[C@@H]2CO[C@@](Cn3cncn3)(c3c(F)cc(F)cc3)C2)ccc(N2CCN(c3ccc(C(=O)Nc4ccc(F)cc4)cc3)CC2)c1,3 +pos,test,3551,POS-C023524,Cc1cc(N2C[C@@H](C)N[C@@H](C)C2)ncc1-c1ccc(-c2nc(=O)c3ccn(C)c3[nH]2)cc1,[M+H]+,379082,379084,429.23974,5,20.0,Cc1cc(N2C[C@@H](C)N[C@@H](C)C2)ncc1-c1ccc(-c2nc(=O)c3c([nH]2)n(C)cc3)cc1,7 +pos,test,3552,POS-C023549,Cc1cc(NC(=O)CCCS(=O)(=O)c2ccccc2)n(C(C)C)n1,[M+H]+,190482,190484,350.15329,12,30.0,Cc1cc(NC(=O)CCCS(=O)(=O)c2ccccc2)n(C(C)C)n1,7 +pos,test,3553,POS-C023550,Cc1cc(NC(=O)CCc2ccccc2)ccc1N1CCCCC1=O,[M+H]+,317586,317588,337.19105,14,20.0,Cc1cc(NC(=O)CCc2ccccc2)ccc1N1CCCCC1=O,6 +pos,test,3554,POS-C023557,Cc1cc(NC(=O)CN2CCN(CC3(C)CCC3)CC2)no1,[M+H]+,465173,465175,307.21285,39,20.0,Cc1cc(NC(=O)CN2CCN(CC3(C)CCC3)CC2)no1,7 +pos,test,3555,POS-C023562,Cc1cc(NC(=O)COC(=O)c2cccc(NC(=O)C(F)(F)F)c2)no1,[M+H]+,83595,83597,372.08018,150,20.0,Cc1cc(NC(=O)COC(=O)c2cc(NC(=O)C(F)(F)F)ccc2)no1,7 +pos,test,3556,POS-C023569,Cc1cc(NC(=O)CSc2nccn2-c2ccc(F)cc2)no1,[M+H]+,85960,85962,333.0816,9,30.0,Cc1cc(NC(=O)CSc2nccn2-c2ccc(F)cc2)no1,7 +pos,test,3557,POS-C023573,Cc1cc(NC(=O)CSc2nnc(Cc3ccccc3)o2)no1,[M+H]+,88506,88508,331.08594,106,20.0,Cc1cc(NC(=O)CSc2nnc(Cc3ccccc3)o2)no1,7 +pos,test,3558,POS-C023574,Cc1cc(NC(=O)CSc2nnc3c4ccccc4n(C(C)C)c3n2)no1,[M+H]+,212022,212024,383.12847,150,20.0,Cc1cc(NC(=O)CSc2nnc3c4ccccc4n(C(C)C)c3n2)no1,7 +pos,test,3559,POS-C023582,Cc1cc(NC(=O)Cn2nc(C(F)(F)F)cc2C2CC2)no1,[M+H]+,39961,39963,315.10634,21,20.0,Cc1cc(NC(=O)Cn2nc(C(F)(F)F)cc2C2CC2)no1,7 +pos,test,3560,POS-C023591,Cc1cc(NC(=O)N2CCCC(c3ccnc(N)n3)C2)nn1-c1cccc(F)c1,[M+H]+,286651,286653,396.19426,62,20.0,Cc1cc(NC(=O)N2CCCC(c3nc(N)ncc3)C2)nn1-c1cc(F)ccc1,7 +pos,test,3561,POS-C023596,Cc1cc(NC(=O)N2CCOCC(C)C2)nn1-c1cccc(Cl)c1,[M+H]+,525295,525297,349.14258,21,30.0,Cc1cc(NC(=O)N2CCOCC(C)C2)nn1-c1cc(Cl)ccc1,6 +pos,test,3562,POS-C023601,Cc1cc(NC(=O)NC2CC(C)(F)C2)ccc1-c1ccncc1,[M+H]+,530119,530121,314.16632,69,60.0,Cc1c(-c2ccncc2)ccc(NC(=O)NC2CC(C)(F)C2)c1,6 +pos,test,3563,POS-C023603,Cc1cc(NC(=O)NC2CCN(c3ccccn3)CC2)on1,[M+H]+,103772,103774,302.16115,29,20.0,Cc1noc(NC(=O)NC2CCN(c3ccccn3)CC2)c1,7 +pos,test,3564,POS-C023605,Cc1cc(NC(=O)NCCN2CCC(O)(Cc3ccccc3)CC2)c2ccccc2n1,[M+H]+,379945,379947,419.24415,10,60.0,Cc1nc2ccccc2c(NC(=O)NCCN2CCC(O)(Cc3ccccc3)CC2)c1,10 +pos,test,3565,POS-C023607,Cc1cc(NC(=O)N[C@H]2Cc3ccccc3[C@H]2C)c(N(C)C)nn1,[M+H]+,228979,228981,326.19754,22,20.0,Cc1nnc(N(C)C)c(NC(=O)N[C@H]2Cc3ccccc3[C@H]2C)c1,7 +pos,test,3566,POS-C023617,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2)no1,[M+H]+,280248,280250,350.14992,48,20.0,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2)no1,4 +pos,test,3567,POS-C023638,Cc1cc(NC(=O)c2cccc(NC(=O)/C=C/CN(C)C)c2)ccc1Nc1nccc(-c2cccnc2)n1,[M+H]+,402421,402423,508.24555,19,30.0,Cc1c(Nc2nccc(-c3cnccc3)n2)ccc(NC(=O)c2cc(NC(=O)/C=C/CN(C)C)ccc2)c1,4 +pos,test,3568,POS-C023640,Cc1cc(NC(=O)c2ccccc2C(F)(F)F)ccc1N1CCCCC1=O,[M+H]+,538010,538012,377.14714,6,20.0,Cc1cc(NC(=O)c2ccccc2C(F)(F)F)ccc1N1CCCCC1=O,7 +pos,test,3569,POS-C023655,Cc1cc(NC(=O)c2cscc2C)ccc1C(=O)O,[M+H]+,59898,59900,276.06889,16,30.0,Cc1c(C(=O)O)ccc(NC(=O)c2cscc2C)c1,7 +pos,test,3570,POS-C023658,Cc1cc(NC(=O)c2ncnc3c2CCCC3)n(-c2ccccc2)n1,[M+H]+,250100,250102,334.16624,3,20.0,Cc1cc(NC(=O)c2ncnc3c2CCCC3)n(-c2ccccc2)n1,7 +pos,test,3571,POS-C023664,Cc1cc(NC(CN2CCOCC2)c2ccccc2)ncn1,[M+H]+,187439,187441,299.18664,7,20.0,Cc1cc(NC(CN2CCOCC2)c2ccccc2)ncn1,7 +pos,test,3572,POS-C023669,Cc1cc(NC2CCN(C3CCOCC3)C2)nc(C2CC2)n1,[M+H]+,195811,195813,303.21794,33,60.0,Cc1cc(NC2CCN(C3CCOCC3)C2)nc(C2CC2)n1,5 +pos,test,3573,POS-C023682,Cc1cc(NCCc2nnc(C)n2C)n2ncnc2n1,[M+H]+,29944,29946,273.15707,44,60.0,Cc1nc2ncnn2c(NCCc2nnc(C)n2C)c1,7 +pos,test,3574,POS-C023688,Cc1cc(NCc2ccccc2)cc(=O)n1Cc1ccccc1,[M+H]+,282137,282139,305.16484,14,20.0,Cc1cc(NCc2ccccc2)cc(=O)n1Cc1ccccc1,7 +pos,test,3575,POS-C023696,Cc1cc(NS(=O)(=O)c2ccc(N)cc2)no1,[M+H]+,1549,1551,254.05939,19,30.0,Cc1cc(NS(=O)(=O)c2ccc(N)cc2)no1,7 +pos,test,3576,POS-C023705,Cc1cc(Nc2cc(N3CCN(C)CC3)nc(/C=C/c3ccccc3)n2)n[nH]1,[M+H]+,320799,320801,376.22442,6,15.0,Cc1cc(Nc2cc(N3CCN(C)CC3)nc(/C=C/c3ccccc3)n2)n[nH]1,11 +pos,test,3577,POS-C023719,Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1,[M+H]+,497545,497547,558.23002,10,20.0,Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1,20 +pos,test,3578,POS-C023722,Cc1cc(Nc2ncnc3ccc(-c4ccc(CNCCS(C)(=O)=O)o4)cc23)ccc1Oc1ccn2ncnc2c1,[M+H]+,402173,402175,570.1918,3,20.0,Cc1c(Oc2cc3ncnn3cc2)ccc(Nc2c3cc(-c4ccc(CNCCS(C)(=O)=O)o4)ccc3ncn2)c1,4 +pos,test,3579,POS-C023730,Cc1cc(O)c2c(=O)c3c(O)cccc3c(=O)oc2c1,[M+H]+,81677,81679,271.0601,15,20.0,Cc1cc(O)c2c(=O)c3c(cccc3O)c(=O)oc2c1,4 +pos,test,3580,POS-C023746,Cc1cc(OC(C)C(=O)N/N=C/CC(C)c2ccccc2)ccc1Cl,[M+H]+,288737,288739,359.15208,21,20.0,Cc1c(Cl)ccc(OC(C)C(=O)N/N=C/CC(C)c2ccccc2)c1,4 +pos,test,3581,POS-C023753,Cc1cc(OC2CCCN(C(=O)c3ccccc3SC(F)F)C2)nc(C)n1,[M+H]+,255081,255083,394.13953,14,60.0,Cc1cc(OC2CCCN(C(=O)c3ccccc3SC(F)F)C2)nc(C)n1,7 +pos,test,3582,POS-C023774,Cc1cc(OC2CCN(S(=O)(=O)c3ccccc3)CC2)nc(C)n1,[M+H]+,183868,183870,348.13764,9,15.0,Cc1cc(OC2CCN(S(=O)(=O)c3ccccc3)CC2)nc(C)n1,7 +pos,test,3583,POS-C023779,Cc1cc(OC2CN(C(=O)Cc3ccsc3)C2)n2ncnc2n1,[M+H]+,91337,91339,330.10192,21,20.0,Cc1cc(OC2CN(C(=O)Cc3ccsc3)C2)n2ncnc2n1,4 +pos,test,3584,POS-C023785,Cc1cc(OC2CN(C(=O)c3ccc(=O)n(C)n3)C2)cc(=O)n1C,[M+H]+,136016,136018,331.14008,13,20.0,Cc1cc(OC2CN(C(=O)c3ccc(=O)n(C)n3)C2)cc(=O)n1C,7 +pos,test,3585,POS-C023794,Cc1cc(OC2CN(S(=O)(=O)Cc3ccc(F)cc3)C2)ccn1,[M+H]+,130559,130561,337.10167,22,20.0,Cc1cc(OC2CN(S(=O)(=O)Cc3ccc(F)cc3)C2)ccn1,7 +pos,test,3586,POS-C023796,Cc1cc(OC2CN(S(=O)(=O)c3ccc4c(c3)CCO4)C2)ccn1,[M+H]+,171788,171790,347.106,46,30.0,Cc1cc(OC2CN(S(=O)(=O)c3ccc4c(c3)CCO4)C2)ccn1,7 +pos,test,3587,POS-C023798,Cc1cc(OC2CN(c3ncc(Br)cn3)C2)ccn1,[M+H]+,39250,39252,321.03455,20,20.0,Cc1cc(OC2CN(c3ncc(Br)cn3)C2)ccn1,7 +pos,test,3588,POS-C023814,Cc1cc(OCC(=O)Nc2ccc3c(c2)CCC3)ccc1Cl,[M+H]+,209065,209067,316.10988,29,30.0,Cc1cc(OCC(=O)Nc2ccc3c(c2)CCC3)ccc1Cl,4 +pos,test,3589,POS-C023818,Cc1cc(OCC(O)CSc2ccccn2)ccc1Cl,[M+H]+,92399,92401,310.0663,44,30.0,Cc1cc(OCC(O)CSc2ccccn2)ccc1Cl,7 +pos,test,3590,POS-C023826,Cc1cc(OCC2CCCN(c3cccnc3C#N)C2)ccn1,[M+H]+,218421,218423,309.17099,31,60.0,Cc1cc(OCC2CCCN(c3cccnc3C#N)C2)ccn1,7 +pos,test,3591,POS-C023830,Cc1cc(OCC2CCN(C(=O)c3ccccn3)CC2)ccn1,[M+H]+,530581,530583,312.17065,25,60.0,Cc1cc(OCC2CCN(C(=O)c3ccccn3)CC2)ccn1,7 +pos,test,3592,POS-C023831,Cc1cc(OCC2CCN(C3CCN(C4CC4)C3=O)CC2)ccn1,[M+H]+,270179,270181,330.2176,131,20.0,Cc1cc(OCC2CCN(C3CCN(C4CC4)C3=O)CC2)ccn1,7 +pos,test,3593,POS-C023833,Cc1cc(OCC2CCN(Cc3nc(C)no3)CC2)ccn1,[M+H]+,149079,149081,303.18155,67,60.0,Cc1cc(OCC2CCN(Cc3nc(C)no3)CC2)ccn1,4 +pos,test,3594,POS-C023845,Cc1cc(OCCN2CCOCC2)nn1-c1ccc2ccccc2c1,[M+H]+,289480,289482,338.1863,58,30.0,Cc1cc(OCCN2CCOCC2)nn1-c1cc2ccccc2cc1,7 +pos,test,3595,POS-C023857,Cc1cc(Oc2ccncc2)ccc1NC(=O)NCC12CCC(CO)(CC1)OC2,[M+H]+,342200,342202,398.20743,5,60.0,Cc1c(NC(=O)NCC23CCC(CO)(CC2)OC3)ccc(Oc2ccncc2)c1,7 +pos,test,3596,POS-C023858,Cc1cc(Oc2cncnc2)cc(C(=O)Nc2ccc(F)cn2)n1,[M+H]+,117454,117456,326.10478,12,20.0,Cc1cc(Oc2cncnc2)cc(C(=O)Nc2ncc(F)cc2)n1,7 +pos,test,3597,POS-C023860,Cc1cc(Oc2ncccc2C(F)(F)F)ccc1-c1c(C)c(=O)[nH]c(=O)n1C,[M+H]+,241259,241261,392.12165,59,20.0,Cc1c(-c2c(C)c(=O)[nH]c(=O)n2C)ccc(Oc2c(C(F)(F)F)cccn2)c1,3 +pos,test,3598,POS-C023883,Cc1cc(S(=O)(=O)NCc2nc(N(C)C)n[nH]2)ccc1Cl,[M+H]+,28986,28988,330.0786,27,60.0,Cc1c(Cl)ccc(S(=O)(=O)NCc2nc(N(C)C)n[nH]2)c1,7 +pos,test,3599,POS-C023885,Cc1cc(S(=O)(=O)Nc2ccc(N3CCCC3=O)cc2)ccc1F,[M+H]+,166910,166912,349.10167,55,20.0,Cc1cc(S(=O)(=O)Nc2ccc(N3CCCC3=O)cc2)ccc1F,4 +pos,test,3600,POS-C023886,Cc1cc(S(=O)(=O)Nc2cccc(C(=O)O)c2)c2ncccc2c1,[M+H]+,465901,465903,343.0747,18,30.0,Cc1cc(S(=O)(=O)Nc2cccc(C(=O)O)c2)c2ncccc2c1,7 +pos,test,3601,POS-C023889,Cc1cc(S(=O)(=O)Nc2cnn(CC(N)=O)c2)ccc1C(=O)O,[M+H]+,451574,451576,339.07577,27,30.0,Cc1c(C(=O)O)ccc(S(=O)(=O)Nc2cn(CC(N)=O)nc2)c1,4 +pos,test,3602,POS-C023891,Cc1cc(S(=O)(=O)Nc2nccs2)c(C)cc1Br,[M+H]+,504085,504087,346.95181,26,60.0,Cc1cc(S(=O)(=O)Nc2nccs2)c(C)cc1Br,4 +pos,test,3603,POS-C023905,Cc1cc(SCC(=O)c2ccc3c(c2)OCO3)nc2ccccc12,[M+H]+,240712,240714,338.08454,33,45.0,Cc1cc(SCC(=O)c2ccc3c(c2)OCO3)nc2ccccc12,7 +pos,test,3604,POS-C023907,Cc1cc(SCc2ccc(Cl)cc2Cl)n2ncnc2n1,[M+H]+,35820,35822,325.0076,13,20.0,Cc1cc(SCc2ccc(Cl)cc2Cl)n2ncnc2n1,4 +pos,test,3605,POS-C023916,Cc1cc(Sc2nnnn2CCN(C)C)n2nc(SCc3ccc(Cl)cc3)nc2n1,[M+H]+,530036,530038,462.10444,24,20.0,Cc1nc2nc(SCc3ccc(Cl)cc3)nn2c(Sc2nnnn2CCN(C)C)c1,4 +pos,test,3606,POS-C023924,Cc1cc([N+](=O)[O-])c(NS(=O)(=O)c2cccc(C(=O)O)c2)cc1-c1cccnc1,[M+H]+,240384,240386,414.07543,30,45.0,Cc1cc([N+](=O)[O-])c(NS(=O)(=O)c2cccc(C(=O)O)c2)cc1-c1cnccc1,4 +pos,test,3607,POS-C023932,Cc1cc2c(=O)n(NC(=O)c3nn(C)cc3Br)c(C)nc2s1,[M+H]+,506922,506924,381.99678,16,30.0,Cc1cc2c(nc(C)n(NC(=O)c3nn(C)cc3Br)c2=O)s1,4 +pos,test,3608,POS-C023938,Cc1cc2c(N3CC4CN(c5cc(=O)n(C)c(=O)[nH]5)CC4C3)nccn2n1,[M+H]+,530741,530743,368.18295,38,45.0,Cc1cc2c(N3CC4CN(c5cc(=O)n(C)c(=O)[nH]5)CC4C3)nccn2n1,7 +pos,test,3609,POS-C023957,Cc1cc2c(cc1C)CN(c1cccc(C(=O)N/N=C/c3ccco3)c1)C2,[M+H]+,544955,544957,360.17065,150,20.0,Cc1cc2c(cc1C)CN(c1cccc(C(=O)N/N=C/c3ccco3)c1)C2,4 +pos,test,3610,POS-C023958,Cc1cc2c(cc1C)N(CC(=O)NC(C)(C)C)C(=O)C1CCCC1=N2,[M+H]+,297934,297936,342.2176,9,20.0,Cc1cc2c(cc1C)N(CC(=O)NC(C)(C)C)C(=O)C1CCCC1=N2,4 +pos,test,3611,POS-C023962,Cc1cc2c(cc1CC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1Cl)OCO2,[M+H]+,201423,201425,455.01328,14,20.0,Cc1cc2c(cc1CC(=O)c1c(S(=O)(=O)Nc3c(Cl)c(C)no3)ccs1)OCO2,4 +pos,test,3612,POS-C023964,Cc1cc2c(cc1Cl)N(C(=O)Nc1ccc(Oc3cccnc3C)nc1)CC2,[M+H]+,541408,541410,395.12693,150,20.0,Cc1cc2c(cc1Cl)N(C(=O)Nc1cnc(Oc3c(C)nccc3)cc1)CC2,15 +pos,test,3613,POS-C023967,Cc1cc2c(cc1NC(=O)C(C)(C)Oc1ccc(Cl)cc1)N(C)S(=O)(=O)N2C,[M+H]+,258099,258101,424.10923,6,30.0,Cc1cc2c(cc1NC(=O)C(C)(C)Oc1ccc(Cl)cc1)N(C)S(=O)(=O)N2C,2 +pos,test,3614,POS-C023974,Cc1cc2c(cc1S(=O)(=O)N1CCCC1C(=O)N1CCc3ccccc31)OCC(=O)N2,[M+H]+,336432,336434,442.14312,17,30.0,Cc1cc2c(cc1S(=O)(=O)N1CCCC1C(=O)N1CCc3ccccc31)OCC(=O)N2,4 +pos,test,3615,POS-C023991,Cc1cc2ccc(C(=O)NCc3cccc(N4CCOCC4)n3)cn2c1,[M+H]+,287625,287627,351.18155,13,30.0,Cc1cn2cc(C(=O)NCc3nc(N4CCOCC4)ccc3)ccc2c1,7 +pos,test,3616,POS-C023993,Cc1cc2ccccc2n1CC(=O)N1CCC(C(=O)O)(C(F)(F)F)C1,[M+H]+,166606,166608,355.1264,11,30.0,Cc1cc2ccccc2n1CC(=O)N1CCC(C(=O)O)(C(F)(F)F)C1,4 +pos,test,3617,POS-C023996,Cc1cc2ccccc2n1CCNC(=O)CN1CCN(c2ccc3c(c2)OCCO3)C1=O,[M+H]+,367423,367425,435.20268,20,20.0,Cc1cc2ccccc2n1CCNC(=O)CN1CCN(c2cc3c(cc2)OCCO3)C1=O,4 +pos,test,3618,POS-C023997,Cc1cc2ccccc2n1Cc1nnc(-c2ccccc2)s1,[M+H]+,202242,202244,306.10594,17,30.0,Cc1cc2ccccc2n1Cc1nnc(-c2ccccc2)s1,7 +pos,test,3619,POS-C024002,Cc1cc2n(n1)C(c1ccc3c(c1)OCO3)Nc1ccccc1-2,[M+H]+,527596,527598,306.1237,9,20.0,Cc1cc2n(n1)C(c1ccc3c(c1)OCO3)Nc1ccccc1-2,7 +pos,test,3620,POS-C024003,Cc1cc2n(n1)CCC(=O)N2CC(=O)O,[M+H]+,440187,440189,210.08732,70,20.0,Cc1nn2CCC(=O)N(CC(=O)O)c2c1,7 +pos,test,3621,POS-C024004,Cc1cc2n(n1)SC(Nc1cc(Cl)ccc1Cl)N2,[M+H]+,10178,10180,301.0076,150,20.0,Cc1nn2SC(Nc3c(Cl)ccc(Cl)c3)Nc2c1,9 +pos,test,3622,POS-C024018,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3OC(n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C,[M+H]+,395182,395184,786.16441,4,15.0,Cc1cc2c(cc1C)n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]1OC(n3cnc4c(N)ncnc43)[C@H](O)[C@@H]1O)c1nc(=O)[nH]c(=O)c-1n2,4 +pos,test,3623,POS-C024020,Cc1cc2nc3n(c(=O)c2n1Cc1ccc(F)cc1)CCCCC3,[M+H]+,479448,479450,326.16632,39,60.0,Cc1cc2nc3n(c(=O)c2n1Cc1ccc(F)cc1)CCCCC3,10 +pos,test,3624,POS-C024023,Cc1cc2ncc(-c3ccc(O)c(O)c3)nc2cc1C,[M+H]+,461545,461547,267.1128,63,60.0,Cc1cc2ncc(-c3cc(O)c(O)cc3)nc2cc1C,4 +pos,test,3625,POS-C024028,Cc1cc2ncc(C(=O)O)c(C)n2n1,[M+H]+,446336,446338,192.07675,14,20.0,Cc1nn2c(C)c(C(=O)O)cnc2c1,7 +pos,test,3626,POS-C024029,Cc1cc2ncc(CCCNC(=O)Cn3ccc4ccccc43)cn2n1,[M+H]+,285328,285330,348.18189,18,45.0,Cc1cc2ncc(CCCNC(=O)Cn3ccc4ccccc43)cn2n1,4 +pos,test,3627,POS-C024039,Cc1cc2nccnc2cc1C(=O)O,[M+H]+,8181,8183,189.06585,71,60.0,Cc1cc2nccnc2cc1C(=O)O,5 +pos,test,3628,POS-C024041,Cc1cc2ncn(CCc3noc(-c4ccco4)n3)c2cc1C,[M+H]+,467106,467108,309.1346,53,20.0,Cc1cc2ncn(CCc3noc(-c4ccco4)n3)c2cc1C,15 +pos,test,3629,POS-C024042,Cc1cc2ncn(S(=O)(=O)N3CCC(C)CC3)c2cc1C,[M+H]+,108474,108476,308.14272,20,60.0,Cc1cc2ncn(S(=O)(=O)N3CCC(C)CC3)c2cc1C,7 +pos,test,3630,POS-C024045,Cc1cc2ncnc(N3CC4CN(Cc5ccccc5)CC4C3)c2[nH]1,[M+H]+,290125,290127,334.20262,20,60.0,Cc1cc2ncnc(N3CC4CN(Cc5ccccc5)CC4C3)c2[nH]1,6 +pos,test,3631,POS-C024047,Cc1cc2nn(-c3ccc(F)cc3)nc2c(Br)c1N,[M+H]+,35630,35632,321.01456,27,20.0,Cc1cc2nn(-c3ccc(F)cc3)nc2c(Br)c1N,4 +pos,test,3632,POS-C024052,Cc1cc2nnc(SCc3ccc4c(c3)OCO4)n2c2ccccc12,[M+H]+,477908,477910,350.09577,20,30.0,Cc1cc2nnc(SCc3ccc4c(c3)OCO4)n2c2ccccc12,7 +pos,test,3633,POS-C024054,Cc1cc2oc(=O)c(C)c(C)c2c2c1C(=O)CC(c1ccc3c(c1)OCO3)O2,[M+H]+,329750,329752,379.11761,18,20.0,Cc1c2C(=O)CC(c3cc4c(cc3)OCO4)Oc2c2c(C)c(C)c(=O)oc2c1,4 +pos,test,3634,POS-C024078,Cc1ccc(-c2cc(C(=O)N/N=C/c3c[nH]c4ccccc34)n[nH]2)s1,[M+H]+,202558,202560,350.10701,12,20.0,Cc1ccc(-c2cc(C(=O)N/N=C/c3c[nH]c4ccccc34)n[nH]2)s1,7 +pos,test,3635,POS-C024103,Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)n4c(C)nc5ccccc54)c3n2)cc1,[M+H]+,347807,347809,418.14739,150,20.0,Cc1ccc(-c2nc3c(C(=O)n4c(C)nc5ccccc54)cnn3c(C(F)F)c2)cc1,7 +pos,test,3636,POS-C024104,Cc1ccc(-c2cc(CC#N)n(-c3ccc(Cl)cc3)n2)cc1,[M+H]+,199765,199767,308.0949,67,45.0,Cc1ccc(-c2cc(CC#N)n(-c3ccc(Cl)cc3)n2)cc1,4 +pos,test,3637,POS-C024106,Cc1ccc(-c2cc(CC(=O)NCCN3CCOCC3)no2)cc1,[M+H]+,228518,228520,330.18122,13,30.0,Cc1ccc(-c2cc(CC(=O)NCCN3CCOCC3)no2)cc1,7 +pos,test,3638,POS-C024108,Cc1ccc(-c2cc(CC(=O)Nc3ccc(Cl)cc3)no2)cc1,[M+H]+,527488,527490,327.08948,9,20.0,Cc1ccc(-c2cc(CC(=O)Nc3ccc(Cl)cc3)no2)cc1,4 +pos,test,3639,POS-C024110,Cc1ccc(-c2cc(COC(=O)COc3ccccc3C)no2)cc1,[M+H]+,281054,281056,338.13868,60,20.0,Cc1ccc(-c2cc(COC(=O)COc3ccccc3C)no2)cc1,4 +pos,test,3640,POS-C024126,Cc1ccc(-c2ccc(=O)n(Cc3ccccc3Cl)n2)c(C)c1,[M+H]+,242692,242694,325.11022,15,30.0,Cc1ccc(-c2ccc(=O)n(Cc3ccccc3Cl)n2)c(C)c1,7 +pos,test,3641,POS-C024128,Cc1ccc(-c2ccc(C(=O)N3CC(Cn4ccnn4)C3)cc2)cc1,[M+H]+,282951,282953,333.17099,37,20.0,Cc1ccc(-c2ccc(C(=O)N3CC(Cn4ccnn4)C3)cc2)cc1,7 +pos,test,3642,POS-C024135,Cc1ccc(-c2ccc(N3CCCC(C(=O)NCCN(C)C4CCCCC4)C3)nn2)cc1,[M+H]+,389451,389453,436.30709,53,20.0,Cc1ccc(-c2ccc(N3CCCC(C(=O)NCCN(C)C4CCCCC4)C3)nn2)cc1,4 +pos,test,3643,POS-C024146,Cc1ccc(-c2ccccc2)cc1NCc1ccc(=O)[nH]c1,[M+H]+,245946,245948,291.14919,28,20.0,Cc1ccc(-c2ccccc2)cc1NCc1ccc(=O)[nH]c1,4 +pos,test,3644,POS-C024153,Cc1ccc(-c2csc(Cn3nc(CC4OCCCO4)c4ccccc4c3=O)n2)cc1,[M+H]+,364662,364664,434.15329,75,20.0,Cc1ccc(-c2csc(Cn3nc(CC4OCCCO4)c4ccccc4c3=O)n2)cc1,23 +pos,test,3645,POS-C024154,Cc1ccc(-c2csc(NC(=O)C3CCCCC3C(=O)O)n2)cc1,[M+H]+,217803,217805,345.12674,18,30.0,Cc1ccc(-c2csc(NC(=O)C3CCCCC3C(=O)O)n2)cc1,7 +pos,test,3646,POS-C024163,Cc1ccc(-c2csc3ncn(CC(=O)OC4CCCCC4)c(=O)c23)cc1C,[M+H]+,337645,337647,397.15804,65,20.0,Cc1c(C)cc(-c2csc3c2c(=O)n(CC(=O)OC2CCCCC2)cn3)cc1,7 +pos,test,3647,POS-C024175,Cc1ccc(-c2nc(C)c3c(n2)N(Cc2ccccn2)C(=O)CC3)cc1,[M+H]+,308967,308969,345.17099,80,20.0,Cc1ccc(-c2nc(C)c3c(n2)N(Cc2ccccn2)C(=O)CC3)cc1,4 +pos,test,3648,POS-C024189,Cc1ccc(-c2nc3cc(NC(=O)c4ncn[nH]4)ccc3o2)c(Cl)c1,[M+H]+,156544,156546,354.07523,150,20.0,Cc1cc(Cl)c(-c2nc3c(ccc(NC(=O)c4ncn[nH]4)c3)o2)cc1,4 +pos,test,3649,POS-C024194,Cc1ccc(-c2nc3n(C)c4ccccc4n3c2CCC(N)=O)cc1,[M+H]+,282942,282944,333.17099,62,60.0,Cc1ccc(-c2nc3n(C)c4ccccc4n3c2CCC(N)=O)cc1,5 +pos,test,3650,POS-C024200,Cc1ccc(-c2ncc(OC[C@@H]3CCNC3)cc2-c2ccc(C#N)cc2)cc1,[M+H]+,364598,364600,370.19139,21,30.0,Cc1ccc(-c2c(-c3ccc(C#N)cc3)cc(OC[C@@H]3CCNC3)cn2)cc1,4 +pos,test,3651,POS-C024202,Cc1ccc(-c2ncccc2NC(=O)N2CCCC2CO)s1,[M+H]+,137918,137920,318.12707,150,20.0,Cc1ccc(-c2c(NC(=O)N3CCCC3CO)cccn2)s1,7 +pos,test,3652,POS-C024211,Cc1ccc(-c2nnc(-c3ccc(C(F)(F)F)cc3)o2)cc1,[M+H]+,116454,116456,305.08962,7,20.0,Cc1ccc(-c2nnc(-c3ccc(C(F)(F)F)cc3)o2)cc1,7 +pos,test,3653,POS-C024236,Cc1ccc(-c2noc(-c3ccccc3NC(=O)C(F)(F)F)n2)cn1,[M+H]+,116528,116530,349.09069,37,20.0,Cc1ccc(-c2noc(-c3ccccc3NC(=O)C(F)(F)F)n2)cn1,4 +pos,test,3654,POS-C024237,Cc1ccc(-c2noc(C(=O)N3CCCC3)n2)cc1S(=O)(=O)N1CCN(c2ccccn2)CC1,[M+H]+,356444,356446,483.1809,38,60.0,Cc1ccc(-c2noc(C(=O)N3CCCC3)n2)cc1S(=O)(=O)N1CCN(c2ccccn2)CC1,7 +pos,test,3655,POS-C024245,Cc1ccc(-c2noc(CS(=O)(=O)c3ccc(F)cc3)n2)cc1,[M+H]+,119171,119173,333.07037,3,20.0,Cc1ccc(-c2noc(CS(=O)(=O)c3ccc(F)cc3)n2)cc1,4 +pos,test,3656,POS-C024253,Cc1ccc(-n2[nH]c(C(=O)N3CCC(c4nc(C)no4)CC3)cc2=O)cc1,[M+H]+,257345,257347,368.17172,48,60.0,Cc1ccc(-n2[nH]c(C(=O)N3CCC(c4nc(C)no4)CC3)cc2=O)cc1,7 +pos,test,3657,POS-C024255,Cc1ccc(-n2[nH]c(C)c(N=Nc3cccc(-c4cccc(-c5nn[nH]n5)c4)c3O)c2=O)cc1C,[M+H]+,374747,374749,467.19385,67,60.0,Cc1c(C)cc(-n2[nH]c(C)c(N=Nc3cccc(-c4cc(-c5n[nH]nn5)ccc4)c3O)c2=O)cc1,7 +pos,test,3658,POS-C024257,Cc1ccc(-n2[nH]c3c(cnc4ccc(C(=O)NC5CCCCC5)cc43)c2=O)cc1,[M+H]+,493723,493725,401.1972,19,20.0,Cc1ccc(-n2[nH]c3c(cnc4ccc(C(=O)NC5CCCCC5)cc43)c2=O)cc1,4 +pos,test,3659,POS-C024258,Cc1ccc(-n2c(-c3ccc(O)cc3O)n[nH]c2=O)cc1,[M+H]+,86094,86096,284.10297,78,20.0,Cc1ccc(-n2c(-c3c(O)cc(O)cc3)n[nH]c2=O)cc1,14 +pos,test,3660,POS-C024279,Cc1ccc(-n2cc(O)c(C(=O)O)n2)cc1,[M+H]+,10684,10686,219.07642,70,20.0,Cc1ccc(-n2cc(O)c(C(=O)O)n2)cc1,4 +pos,test,3661,POS-C024289,Cc1ccc(-n2cnc(C(=O)Nc3ccc4ccccc4c3)n2)cc1,[M+H]+,275665,275667,329.13969,17,60.0,Cc1ccc(-n2cnc(C(=O)Nc3ccc4ccccc4c3)n2)cc1,4 +pos,test,3662,POS-C024293,Cc1ccc(-n2cnnc2)c(C(=O)N2CCN(C3CC3)C(=O)C2)c1,[M+H]+,177211,177213,326.16115,57,20.0,Cc1cc(C(=O)N2CCN(C3CC3)C(=O)C2)c(-n2cnnc2)cc1,7 +pos,test,3663,POS-C024299,Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)cc1,[M+H]+,409121,409123,528.29692,63,20.0,Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)cc1,4 +pos,test,3664,POS-C024309,Cc1ccc(-n2nc3c(c2NC(=O)c2ccccc2Br)C[S+]([O-])C3)cc1,[M+H]+,240805,240807,430.02194,25,30.0,Cc1ccc(-n2nc3c(c2NC(=O)c2ccccc2Br)C[S+]([O-])C3)cc1,4 +pos,test,3665,POS-C024310,Cc1ccc(-n2nc3c(c2NC(=O)c2ccccc2S(=O)(=O)C(F)F)CSC3)cc1,[M+H]+,276302,276304,450.07522,13,45.0,Cc1ccc(-n2nc3c(c2NC(=O)c2ccccc2S(=O)(=O)C(F)F)CSC3)cc1,4 +pos,test,3666,POS-C024314,Cc1ccc(-n2ncc3c(=O)n(-c4ccc(CN5CCCC5)cc4)c(C)nc32)cc1,[M+H]+,366597,366599,400.21319,13,30.0,Cc1ccc(-n2ncc3c(=O)n(-c4ccc(CN5CCCC5)cc4)c(C)nc32)cc1,7 +pos,test,3667,POS-C024329,Cc1ccc(-n2nnc(CC(=O)N3CCCC3C(C)(C)O)c2C)cc1,[M+H]+,269071,269073,343.21285,44,20.0,Cc1ccc(-n2nnc(CC(=O)N3CCCC3C(C)(C)O)c2C)cc1,7 +pos,test,3668,POS-C024332,Cc1ccc(-n2nnnc2-c2cn[nH]c2-c2ccc(F)cc2)cc1,[M+H]+,157946,157948,321.12585,19,20.0,Cc1ccc(-n2nnnc2-c2cn[nH]c2-c2ccc(F)cc2)cc1,4 +pos,test,3669,POS-C024338,Cc1ccc(-n2nnnc2C(C#N)C(=O)c2cccc(Cl)c2)cc1,[M+H]+,156536,156538,338.08031,6,60.0,Cc1ccc(-n2nnnc2C(C#N)C(=O)c2cccc(Cl)c2)cc1,4 +pos,test,3670,POS-C024347,Cc1ccc(-n2nnnc2CS(=O)(=O)c2ccccc2)cc1,[M+H]+,88390,88392,315.09102,19,30.0,Cc1ccc(-n2nnnc2CS(=O)(=O)c2ccccc2)cc1,7 +pos,test,3671,POS-C024354,Cc1ccc(/C(=C\CN2CCCC2)c2cccc(/C=C/C(=O)O)n2)cc1,[M+H]+,337461,337463,349.19105,17,15.0,Cc1ccc(/C(=C\CN2CCCC2)c2cccc(/C=C/C(=O)O)n2)cc1,14 +pos,test,3672,POS-C024357,Cc1ccc(/C=C2\CNC/C(=C\c3ccc(C)cc3)C2=O)cc1,[M+H]+,541870,541872,304.16959,66,60.0,Cc1ccc(/C=C2\CNC/C(=C\c3ccc(C)cc3)C2=O)cc1,7 +pos,test,3673,POS-C024367,Cc1ccc(=O)n(-c2ccccc2)c1,[M+H]+,22939,22941,186.09134,150,20.0,Cc1cn(-c2ccccc2)c(=O)cc1,12 +pos,test,3674,POS-C024369,Cc1ccc(=O)n(C(C)C(=O)NCCOc2ccc(F)cc2)n1,[M+H]+,517735,517737,320.1405,18,60.0,Cc1ccc(=O)n(C(C)C(=O)NCCOc2ccc(F)cc2)n1,7 +pos,test,3675,POS-C024380,Cc1ccc(=O)n(CC2CN(S(=O)(=O)c3ccc4c(c3)CCO4)C2)n1,[M+H]+,176509,176511,362.1169,126,20.0,Cc1nn(CC2CN(S(=O)(=O)c3cc4c(cc3)OCC4)C2)c(=O)cc1,4 +pos,test,3676,POS-C024388,Cc1ccc(Br)cc1C(=O)N1CCCC1c1nncn1C,[M+H]+,458110,458112,349.06585,29,60.0,Cc1c(C(=O)N2CCCC2c2nncn2C)cc(Br)cc1,4 +pos,test,3677,POS-C024391,Cc1ccc(C#N)c(N2CCC(COc3ncccn3)CC2)n1,[M+H]+,176952,176954,310.16624,11,60.0,Cc1ccc(C#N)c(N2CCC(COc3ncccn3)CC2)n1,2 +pos,test,3678,POS-C024395,Cc1ccc(C(=O)C(C)OC(=O)c2ccc(Br)cn2)cc1,[M+H]+,515747,515749,348.02298,29,60.0,Cc1ccc(C(=O)C(C)OC(=O)c2ncc(Br)cc2)cc1,12 +pos,test,3679,POS-C024402,Cc1ccc(C(=O)CCC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1,[M+H]+,298981,298983,361.21218,23,20.0,Cc1ccc(C(=O)CCC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1,4 +pos,test,3680,POS-C024415,Cc1ccc(C(=O)CSc2nccn(-c3cccc4ccccc34)c2=O)cc1,[M+H]+,348173,348175,387.11617,52,20.0,Cc1ccc(C(=O)CSc2nccn(-c3cccc4ccccc34)c2=O)cc1,4 +pos,test,3681,POS-C024418,Cc1ccc(C(=O)Cn2cnc3c(cnn3C3CCS(=O)(=O)C3)c2=O)c(C)c1,[M+H]+,254256,254258,401.1278,53,20.0,Cc1cc(C)c(C(=O)Cn2cnc3c(cnn3C3CCS(=O)(=O)C3)c2=O)cc1,4 +pos,test,3682,POS-C024425,Cc1ccc(C(=O)N2CC(CC(=O)O)c3ccccc32)o1,[M+H]+,125219,125221,286.10738,20,15.0,Cc1ccc(C(=O)N2CC(CC(=O)O)c3ccccc32)o1,4 +pos,test,3683,POS-C024426,Cc1ccc(C(=O)N2CC(Oc3cc(C)nc4ncnn34)C2)c(C)c1,[M+H]+,215152,215154,338.16115,7,20.0,Cc1ccc(C(=O)N2CC(Oc3cc(C)nc4ncnn34)C2)c(C)c1,4 +pos,test,3684,POS-C024430,Cc1ccc(C(=O)N2CCC(C(N)=O)(N3CCCCC3)CC2)cc1,[M+H]+,270138,270140,330.2176,8,60.0,Cc1ccc(C(=O)N2CCC(C(N)=O)(N3CCCCC3)CC2)cc1,7 +pos,test,3685,POS-C024431,Cc1ccc(C(=O)N2CCC(C)(C(=O)O)C2)c(F)c1,[M+H]+,66241,66243,266.1187,14,60.0,Cc1cc(F)c(C(=O)N2CCC(C)(C(=O)O)C2)cc1,7 +pos,test,3686,POS-C024455,Cc1ccc(C(=O)N2CCCCC2c2nc(-c3cccnc3)no2)cn1,[M+H]+,250285,250287,350.16115,17,30.0,Cc1ccc(C(=O)N2CCCCC2c2nc(-c3cccnc3)no2)cn1,7 +pos,test,3687,POS-C024456,Cc1ccc(C(=O)N2CCCCC2c2nc3ccccc3o2)nc1,[M+H]+,249064,249066,322.155,49,60.0,Cc1cnc(C(=O)N2CCCCC2c2nc3ccccc3o2)cc1,7 +pos,test,3688,POS-C024457,Cc1ccc(C(=O)N2CCCCCC2)cc1I,[M+H]+,71424,71426,344.05059,23,60.0,Cc1ccc(C(=O)N2CCCCCC2)cc1I,7 +pos,test,3689,POS-C024460,Cc1ccc(C(=O)N2CCCn3nc(-c4ccc(F)cc4)cc3C2)cc1N1CCCC1=O,[M+H]+,550314,550316,433.20343,18,20.0,Cc1ccc(C(=O)N2CCCn3nc(-c4ccc(F)cc4)cc3C2)cc1N1CCCC1=O,7 +pos,test,3690,POS-C024461,Cc1ccc(C(=O)N2CCN(C(=O)CN3CCCC3)C2)cc1,[M+H]+,470459,470461,302.1863,58,20.0,Cc1ccc(C(=O)N2CCN(C(=O)CN3CCCC3)C2)cc1,15 +pos,test,3691,POS-C024466,Cc1ccc(C(=O)N2CCN(c3ccc(C4CC4)nn3)CC2)c(C)c1,[M+H]+,539946,539948,337.20229,29,20.0,Cc1ccc(C(=O)N2CCN(c3ccc(C4CC4)nn3)CC2)c(C)c1,7 +pos,test,3692,POS-C024489,Cc1ccc(C(=O)NCC(=O)O)cc1,[M+H]+,2014,2016,194.08117,66,20.0,Cc1ccc(C(=O)NCC(=O)O)cc1,4 +pos,test,3693,POS-C024493,Cc1ccc(C(=O)NCC(O)c2cc(-c3ccco3)cs2)c(C)c1,[M+H]+,250786,250788,342.11584,11,30.0,Cc1ccc(C(=O)NCC(O)c2cc(-c3ccco3)cs2)c(C)c1,4 +pos,test,3694,POS-C024497,Cc1ccc(C(=O)NCC2(O)CCCCCC2)o1,[M+H]+,77530,77532,252.15942,104,20.0,Cc1ccc(C(=O)NCC2(O)CCCCCC2)o1,4 +pos,test,3695,POS-C024498,Cc1ccc(C(=O)NCC2CC2)cc1NC(=O)c1cnn2c1CCCC2,[M+H]+,293082,293084,353.1972,150,20.0,Cc1c(NC(=O)c2c3CCCCn3nc2)cc(C(=O)NCC2CC2)cc1,7 +pos,test,3696,POS-C024507,Cc1ccc(C(=O)NCCCNc2cc(=O)oc3ccccc23)cn1,[M+H]+,533701,533703,338.14992,10,20.0,Cc1ccc(C(=O)NCCCNc2cc(=O)oc3ccccc23)cn1,7 +pos,test,3697,POS-C024515,Cc1ccc(C(=O)NCCc2sc(-c3ccccc3)nc2C)cc1,[M+H]+,282746,282748,337.13691,7,20.0,Cc1ccc(C(=O)NCCc2sc(-c3ccccc3)nc2C)cc1,7 +pos,test,3698,POS-C024524,Cc1ccc(C(=O)N[C@H]2c3ccccc3C[C@H]2O)cn1,[M+H]+,516833,516835,269.12845,37,60.0,Cc1ncc(C(=O)N[C@H]2c3ccccc3C[C@H]2O)cc1,7 +pos,test,3699,POS-C024539,Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1ccc2nc(NCCN3CCOCC3)ncc2c1,[M+H]+,553317,553319,536.22679,22,60.0,Cc1c(-c2cc3cnc(NCCN4CCOCC4)nc3cc2)cc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1,7 +pos,test,3700,POS-C024546,Cc1ccc(C(=O)Nc2cccn3nc(C(C)C)nc23)cc1C,[M+H]+,218408,218410,309.17099,135,20.0,Cc1ccc(C(=O)Nc2cccn3nc(C(C)C)nc23)cc1C,7 +pos,test,3701,POS-C024548,Cc1ccc(C(=O)Nc2cnc(N3CCC(C(N)=O)(N4CCCCC4)CC3)c(C(=O)O)c2)cc1,[M+H]+,380919,380921,466.24488,45,20.0,Cc1ccc(C(=O)Nc2cc(C(=O)O)c(N3CCC(C(N)=O)(N4CCCCC4)CC3)nc2)cc1,6 +pos,test,3702,POS-C024550,Cc1ccc(C(=O)Nc2ncc(Cc3ccccc3)s2)cc1,[M+H]+,527980,527982,309.10561,15,20.0,Cc1ccc(C(=O)Nc2ncc(Cc3ccccc3)s2)cc1,7 +pos,test,3703,POS-C024553,Cc1ccc(C(=O)Nc2noc3ccccc23)cc1,[M+H]+,83961,83963,253.09715,46,20.0,Cc1ccc(C(=O)Nc2noc3ccccc23)cc1,4 +pos,test,3704,POS-C024559,Cc1ccc(C(=O)O)c2cccnc12,[M+H]+,448847,448849,188.07061,150,20.0,Cc1c2ncccc2c(C(=O)O)cc1,6 +pos,test,3705,POS-C024563,Cc1ccc(C(=O)O)cc1NC(=O)NC(C)(C)C,[M+H]+,48864,48866,251.13902,50,20.0,Cc1c(NC(=O)NC(C)(C)C)cc(C(=O)O)cc1,7 +pos,test,3706,POS-C024564,Cc1ccc(C(=O)O)cc1NC(=O)c1ccco1,[M+H]+,506841,506843,246.07608,18,20.0,Cc1c(NC(=O)c2ccco2)cc(C(=O)O)cc1,7 +pos,test,3707,POS-C024569,Cc1ccc(C(=O)OCC(=O)NCCc2ccccc2)s1,[M+H]+,132634,132636,304.10019,18,20.0,Cc1ccc(C(=O)OCC(=O)NCCc2ccccc2)s1,4 +pos,test,3708,POS-C024572,Cc1ccc(C(=O)Oc2ccc(C(CN(C)C)C3(O)CCCCC3)cc2)cc1,[M+H]+,371176,371178,382.23767,12,20.0,Cc1ccc(C(=O)Oc2ccc(C(CN(C)C)C3(O)CCCCC3)cc2)cc1,7 +pos,test,3709,POS-C024576,Cc1ccc(C(=O)c2cn(CC3CCC3)c3ccccc3c2=O)cc1,[M+H]+,333108,333110,332.1645,16,45.0,Cc1ccc(C(=O)c2cn(CC3CCC3)c3ccccc3c2=O)cc1,7 +pos,test,3710,POS-C024585,Cc1ccc(C(C)C)c(OCC(=O)N2CCN(CCO)CC2)c1,[M+H]+,236770,236772,321.21727,81,20.0,Cc1ccc(C(C)C)c(OCC(=O)N2CCN(CCO)CC2)c1,4 +pos,test,3711,POS-C024593,Cc1ccc(C(C)C)c(OCC(O)CNCc2ccco2)c1,[M+H]+,477003,477005,304.19072,19,60.0,Cc1ccc(C(C)C)c(OCC(O)CNCc2ccco2)c1,7 +pos,test,3712,POS-C024594,Cc1ccc(C(C)C)c(OCC(O)Cn2c(N3CCCC3)nc3c2c(=O)[nH]c(=O)n3C)c1,[M+H]+,359839,359841,442.24488,22,30.0,Cc1ccc(C(C)C)c(OCC(O)Cn2c(N3CCCC3)nc3c2c(=O)[nH]c(=O)n3C)c1,4 +pos,test,3713,POS-C024601,Cc1ccc(C(C)C)cc1OCC(=O)N/N=C/c1ccc2c(c1)OCCO2,[M+H]+,317763,317765,369.18088,127,30.0,Cc1c(OCC(=O)N/N=C/c2cc3c(cc2)OCCO3)cc(C(C)C)cc1,4 +pos,test,3714,POS-C024602,Cc1ccc(C(C)N(C)C(=O)NCc2cc(-c3ccccc3)on2)cc1,[M+H]+,487325,487327,350.1863,33,60.0,Cc1ccc(C(C)N(C)C(=O)NCc2noc(-c3ccccc3)c2)cc1,4 +pos,test,3715,POS-C024608,Cc1ccc(C(C)NC(=O)c2nn(C)c(C)c2Br)cc1,[M+H]+,458588,458590,336.0706,19,20.0,Cc1ccc(C(C)NC(=O)c2nn(C)c(C)c2Br)cc1,4 +pos,test,3716,POS-C024617,Cc1ccc(C(CNc2ncnc3ncccc23)N(C)C)cc1,[M+H]+,474790,474792,308.18697,4,20.0,Cc1ccc(C(CNc2ncnc3ncccc23)N(C)C)cc1,4 +pos,test,3717,POS-C024620,Cc1ccc(C(N)=O)cc1N1C(=O)CN(CC(C)C)C1=O,[M+H]+,103179,103181,290.14992,32,60.0,Cc1c(N2C(=O)CN(CC(C)C)C2=O)cc(C(N)=O)cc1,4 +pos,test,3718,POS-C024625,Cc1ccc(C(O)(C(=O)NNC2CCCCC2)c2ccc(C)cc2)cc1,[M+H]+,546284,546286,353.22235,91,60.0,Cc1ccc(C(O)(C(=O)NNC2CCCCC2)c2ccc(C)cc2)cc1,4 +pos,test,3719,POS-C024645,Cc1ccc(C)c(-n2ncc3c2ncn2nc(C4CCCCC4)nc32)c1,[M+H]+,288025,288027,347.19787,3,20.0,Cc1ccc(C)c(-n2ncc3c2ncn2nc(C4CCCCC4)nc32)c1,5 +pos,test,3720,POS-C024648,Cc1ccc(C)c(C(=O)CSc2nnnn2-c2ccccc2)c1,[M+H]+,165531,165533,325.11176,62,60.0,Cc1ccc(C)c(C(=O)CSc2nnnn2-c2ccccc2)c1,7 +pos,test,3721,POS-C024650,Cc1ccc(C)c(C(=O)N2CCC(c3cc4n(n3)CCCN(C)C4=O)CC2)c1,[M+H]+,343336,343338,381.2285,7,20.0,Cc1cc(C(=O)N2CCC(c3nn4CCCN(C)C(=O)c4c3)CC2)c(C)cc1,7 +pos,test,3722,POS-C024652,Cc1ccc(C)c(C(=O)N2CCCC(COc3ccncc3)C2)c1,[M+H]+,292431,292433,325.19105,55,20.0,Cc1ccc(C)c(C(=O)N2CCCC(COc3ccncc3)C2)c1,7 +pos,test,3723,POS-C024653,Cc1ccc(C)c(C(=O)N2CCN(c3nc4cccnc4o3)CC2)c1,[M+H]+,254018,254020,337.1659,11,20.0,Cc1ccc(C)c(C(=O)N2CCN(c3nc4cccnc4o3)CC2)c1,4 +pos,test,3724,POS-C024663,Cc1ccc(C)c(C(C)NC(=O)Cc2ccc(Br)cc2)c1,[M+H]+,215921,215923,346.0801,20,60.0,Cc1ccc(C)c(C(C)NC(=O)Cc2ccc(Br)cc2)c1,9 +pos,test,3725,POS-C024668,Cc1ccc(C)c(CN2CCC(Oc3ncc(F)cn3)CC2)c1,[M+H]+,223795,223797,316.18197,11,30.0,Cc1ccc(C)c(CN2CCC(Oc3ncc(F)cn3)CC2)c1,7 +pos,test,3726,POS-C024669,Cc1ccc(C)c(CN2CCCC(NS(=O)(=O)C3CC3)C2)c1,[M+H]+,195570,195572,323.17877,4,30.0,Cc1ccc(C)c(CN2CCCC(NS(=O)(=O)C3CC3)C2)c1,7 +pos,test,3727,POS-C024678,Cc1ccc(C)c(CSc2ccc3nnc(-c4cccnc4)n3n2)c1,[M+H]+,533158,533160,348.12774,24,60.0,Cc1ccc(C)c(CSc2ccc3nnc(-c4cccnc4)n3n2)c1,4 +pos,test,3728,POS-C024679,Cc1ccc(C)c(CSc2n[nH]c3nc(=O)c(C)c(C)n23)c1,[M+H]+,518225,518227,315.12741,27,30.0,Cc1ccc(C)c(CSc2n[nH]c3nc(=O)c(C)c(C)n23)c1,4 +pos,test,3729,POS-C024698,Cc1ccc(C)c(NC(=O)C2=Cc3ccc(C)cc3OC=C2)c1,[M+H]+,482217,482219,306.14885,15,60.0,Cc1ccc(C)c(NC(=O)C2=Cc3ccc(C)cc3OC=C2)c1,7 +pos,test,3730,POS-C024700,Cc1ccc(C)c(NC(=O)CC(NCCc2ccccc2)C(=O)O)c1,[M+H]+,483919,483921,341.18597,17,30.0,Cc1ccc(C)c(NC(=O)CC(NCCc2ccccc2)C(=O)O)c1,4 +pos,test,3731,POS-C024701,Cc1ccc(C)c(NC(=O)CN(C2CCCCC2)S(C)(=O)=O)c1,[M+H]+,471526,471528,339.17369,8,30.0,Cc1ccc(C)c(NC(=O)CN(C2CCCCC2)S(C)(=O)=O)c1,7 +pos,test,3732,POS-C024709,Cc1ccc(C)c(NC(=O)Cn2cnc3ccccc3c2=O)c1,[M+H]+,206813,206815,308.13935,100,45.0,Cc1cc(NC(=O)Cn2cnc3ccccc3c2=O)c(C)cc1,4 +pos,test,3733,POS-C024715,Cc1ccc(C)c(NS(=O)(=O)c2c[nH]c3ncccc23)c1,[M+H]+,90666,90668,302.09577,44,60.0,Cc1ccc(C)c(NS(=O)(=O)c2c[nH]c3ncccc23)c1,7 +pos,test,3734,POS-C024717,Cc1ccc(C)c(Nc2nc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)nc3nccnc23)c1,[M+H]+,386060,386062,470.2299,27,45.0,Cc1cc(Nc2nc(N3CCN(Cc4cc5c(cc4)OCO5)CC3)nc3nccnc23)c(C)cc1,7 +pos,test,3735,POS-C024720,Cc1ccc(C)c(OC(C)C(=O)Nc2ccc(-c3csc4nc(C)cc(=O)n34)cc2)c1,[M+H]+,364687,364689,434.15329,24,60.0,Cc1cc(OC(C)C(=O)Nc2ccc(-c3csc4nc(C)cc(=O)n34)cc2)c(C)cc1,7 +pos,test,3736,POS-C024722,Cc1ccc(C)c(OCC(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)c1,[M+H]+,542181,542183,367.16523,64,60.0,Cc1cc(OCC(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)c(C)cc1,4 +pos,test,3737,POS-C024727,Cc1ccc(C)c(OCCNC2CCN(C(=O)c3ccncc3)CC2)c1,[M+H]+,322862,322864,354.2176,27,60.0,Cc1cc(OCCNC2CCN(C(=O)c3ccncc3)CC2)c(C)cc1,7 +pos,test,3738,POS-C024730,Cc1ccc(C)c(Oc2ccc(CN3C(=O)CNC3=O)cn2)c1,[M+H]+,167613,167615,312.13427,11,20.0,Cc1cc(Oc2ncc(CN3C(=O)CNC3=O)cc2)c(C)cc1,7 +pos,test,3739,POS-C024731,Cc1ccc(C)c(Oc2ccncc2C(=O)N2CCN(C3CC3)c3ccccc32)c1,[M+H]+,376627,376629,400.20195,8,20.0,Cc1cc(Oc2c(C(=O)N3CCN(C4CC4)c4ccccc43)cncc2)c(C)cc1,7 +pos,test,3740,POS-C024738,Cc1ccc(C)c(S(=O)(=O)N2CCC(c3cccs3)C2)c1,[M+H]+,463110,463112,322.093,10,20.0,Cc1ccc(C)c(S(=O)(=O)N2CCC(c3cccs3)C2)c1,4 +pos,test,3741,POS-C024745,Cc1ccc(C)c(S(=O)(=O)NCC(=O)N2CCN(c3ccccc3)CC2)c1,[M+H]+,295129,295131,388.16894,37,60.0,Cc1ccc(C)c(S(=O)(=O)NCC(=O)N2CCN(c3ccccc3)CC2)c1,8 +pos,test,3742,POS-C024755,Cc1ccc(C)c2sc(N(C)CC(=O)NCc3cccnc3)nc12,[M+H]+,219570,219572,341.14306,6,20.0,Cc1ccc(C)c2sc(N(C)CC(=O)NCc3cccnc3)nc12,7 +pos,test,3743,POS-C024763,Cc1ccc(C)n1-c1c(C(=O)O)cnn1C,[M+H]+,14379,14381,220.10805,21,60.0,Cc1ccc(C)n1-c1c(C(=O)O)cnn1C,4 +pos,test,3744,POS-C024765,Cc1ccc(C)n1-c1nc(CC(=O)O)cs1,[M+H]+,13157,13159,237.06922,25,20.0,Cc1ccc(C)n1-c1nc(CC(=O)O)cs1,7 +pos,test,3745,POS-C024769,Cc1ccc(C)n1CC(=O)Nc1nc(-c2ccccn2)cs1,[M+H]+,128613,128615,313.11176,14,20.0,Cc1ccc(C)n1CC(=O)Nc1nc(-c2ccccn2)cs1,4 +pos,test,3746,POS-C024783,Cc1ccc(C2C=C(c3ccc(Cl)cc3)Nc3nnnn32)cc1,[M+H]+,158949,158951,324.10105,30,30.0,Cc1ccc(C2C=C(c3ccc(Cl)cc3)Nc3nnnn32)cc1,4 +pos,test,3747,POS-C024784,Cc1ccc(C2C=NN(c3ccc(Br)cc3)C2=O)cc1,[M+H]+,515602,515604,329.0284,33,45.0,Cc1ccc(C2C=NN(c3ccc(Br)cc3)C2=O)cc1,9 +pos,test,3748,POS-C024789,Cc1ccc(C2CC2C(=O)NNC(=S)NCc2ccccc2)cc1,[M+H]+,256789,256791,340.14781,63,60.0,Cc1ccc(C2CC2C(=O)NNC(=S)NCc2ccccc2)cc1,7 +pos,test,3749,POS-C024796,Cc1ccc(C2Nc3ccc(I)cc3C(=O)N2NC(=O)c2ccncc2)c(C)c1,[M+H]+,330370,330372,499.06255,12,60.0,Cc1ccc(C2Nc3ccc(I)cc3C(=O)N2NC(=O)c2ccncc2)c(C)c1,7 +pos,test,3750,POS-C024809,Cc1ccc(CC(=O)N2CCN(c3snc(C)c3C#N)CC2)cc1,[M+H]+,219362,219364,341.14306,21,30.0,Cc1ccc(CC(=O)N2CCN(c3c(C#N)c(C)ns3)CC2)cc1,4 +pos,test,3751,POS-C024810,Cc1ccc(CC(=O)NC(CO)c2ccccc2C)o1,[M+H]+,140682,140684,274.14377,84,60.0,Cc1ccc(CC(=O)NC(CO)c2ccccc2C)o1,4 +pos,test,3752,POS-C024819,Cc1ccc(CC(=O)Nc2nnc(Cc3ccc(F)cc3)o2)cc1,[M+H]+,472209,472211,326.12993,5,15.0,Cc1ccc(CC(=O)Nc2nnc(Cc3ccc(F)cc3)o2)cc1,4 +pos,test,3753,POS-C024831,Cc1ccc(CCS(=O)(=O)NC2CS(=O)(=O)Cc3ccccc32)cc1,[M+H]+,223116,223118,380.09848,32,20.0,Cc1ccc(CCS(=O)(=O)NC2CS(=O)(=O)Cc3ccccc32)cc1,4 +pos,test,3754,POS-C024853,Cc1ccc(CNC(=O)C2CCN(C(=O)NC3CC(c4ccccc4)C3)CC2)cc1F,[M+H]+,379793,379795,424.23948,13,20.0,Cc1c(F)cc(CNC(=O)C2CCN(C(=O)NC3CC(c4ccccc4)C3)CC2)cc1,7 +pos,test,3755,POS-C024858,Cc1ccc(CNC(=O)CCSCc2c[nH]c3ccccc23)o1,[M+H]+,217221,217223,329.13182,7,60.0,Cc1ccc(CNC(=O)CCSCc2c[nH]c3ccccc23)o1,4 +pos,test,3756,POS-C024863,Cc1ccc(CNC(=O)CN2CCCCC(O)C2=O)cc1F,[M+H]+,145133,145135,309.1609,25,15.0,Cc1c(F)cc(CNC(=O)CN2CCCCC(O)C2=O)cc1,4 +pos,test,3757,POS-C024864,Cc1ccc(CNC(=O)CN2CCN(CC(O)C3CC3)CC2)cc1,[M+H]+,271905,271907,332.23325,25,20.0,Cc1ccc(CNC(=O)CN2CCN(CC(O)C3CC3)CC2)cc1,7 +pos,test,3758,POS-C024866,Cc1ccc(CNC(=O)CN2CCN(c3nccn3C)CC2)cc1,[M+H]+,233634,233636,328.21319,86,20.0,Cc1ccc(CNC(=O)CN2CCN(c3nccn3C)CC2)cc1,7 +pos,test,3759,POS-C024871,Cc1ccc(CNC(=O)N2CCC[C@]3(CCN(Cc4ccc(Cl)c(Cl)c4)C3)C2)cc1,[M+H]+,369237,369239,446.17604,130,20.0,Cc1ccc(CNC(=O)N2CCC[C@]3(CCN(Cc4cc(Cl)c(Cl)cc4)C3)C2)cc1,7 +pos,test,3760,POS-C024873,Cc1ccc(CNC(=O)NC2c3ccccc3CC2O)s1,[M+H]+,134573,134575,303.11617,150,20.0,Cc1ccc(CNC(=O)NC2c3ccccc3CC2O)s1,4 +pos,test,3761,POS-C024892,Cc1ccc(CNS(=O)(=O)c2cc(-c3nc(C(C)(C)C)cs3)cs2)o1,[M+H]+,180325,180327,397.07088,12,20.0,Cc1ccc(CNS(=O)(=O)c2cc(-c3nc(C(C)(C)C)cs3)cs2)o1,7 +pos,test,3762,POS-C024896,Cc1ccc(CNc2nc(Nc3ccc(C)cc3)c3cnn(C)c3n2)cc1,[M+H]+,314112,314114,359.19787,38,20.0,Cc1ccc(CNc2nc(Nc3ccc(C)cc3)c3cnn(C)c3n2)cc1,7 +pos,test,3763,POS-C024902,Cc1ccc(COc2ccc(CNCc3cccnc3)cc2)cc1,[M+H]+,312944,312946,319.18049,43,20.0,Cc1ccc(COc2ccc(CNCc3cccnc3)cc2)cc1,4 +pos,test,3764,POS-C024903,Cc1ccc(COc2ccc(Cl)cc2CNc2nn[nH]n2)cc1,[M+H]+,125855,125857,330.11161,9,15.0,Cc1ccc(COc2ccc(Cl)cc2CNc2nn[nH]n2)cc1,7 +pos,test,3765,POS-C024906,Cc1ccc(COc2cn(CC(=O)NCCc3ccccc3)c(C)cc2=O)cc1,[M+H]+,367149,367151,391.20162,7,30.0,Cc1ccc(COc2cn(CC(=O)NCCc3ccccc3)c(C)cc2=O)cc1,7 +pos,test,3766,POS-C024910,Cc1ccc(CSc2nc(=O)c(CCC(C)C)c(C)[nH]2)c(C)c1,[M+H]+,268619,268621,331.18386,14,20.0,Cc1ccc(CSc2nc(=O)c(CCC(C)C)c(C)[nH]2)c(C)c1,3 +pos,test,3767,POS-C024930,Cc1ccc(Cl)c2sc(N3CC(Cn4ccnc4)C3)nc12,[M+H]+,89574,89576,319.07787,45,60.0,Cc1ccc(Cl)c2sc(N3CC(Cn4ccnc4)C3)nc12,7 +pos,test,3768,POS-C024932,Cc1ccc(Cl)cc1-n1nnnc1SCC(=O)NC(C)C,[M+H]+,44943,44945,326.08369,32,20.0,Cc1ccc(Cl)cc1-n1nnnc1SCC(=O)NC(C)C,7 +pos,test,3769,POS-C024940,Cc1ccc(Cl)cc1N1CCN(C(=O)c2cc(-c3ccccc3)on2)CC1,[M+H]+,307793,307795,382.13168,116,45.0,Cc1ccc(Cl)cc1N1CCN(C(=O)c2cc(-c3ccccc3)on2)CC1,7 +pos,test,3770,POS-C024941,Cc1ccc(Cl)cc1N1CCN(C(=O)c2ccc(N(Cc3ccccc3)S(C)(=O)=O)cc2)CC1,[M+H]+,386123,386125,498.16127,4,30.0,Cc1ccc(Cl)cc1N1CCN(C(=O)c2ccc(N(Cc3ccccc3)S(C)(=O)=O)cc2)CC1,7 +pos,test,3771,POS-C025021,Cc1ccc(N2CC(C(=O)NC3CCCCC3)CC2=O)cc1Cl,[M+H]+,226795,226797,335.15208,49,20.0,Cc1ccc(N2CC(C(=O)NC3CCCCC3)CC2=O)cc1Cl,4 +pos,test,3772,POS-C025029,Cc1ccc(N2CC(C(=O)O)CC2=O)cc1F,[M+H]+,23894,23896,238.0874,130,20.0,Cc1c(F)cc(N2CC(C(=O)O)CC2=O)cc1,7 +pos,test,3773,POS-C025047,Cc1ccc(N2CC(N(C)C(=O)Nc3ccccc3Cl)C2)nn1,[M+H]+,133499,133501,332.12726,28,20.0,Cc1ccc(N2CC(N(C)C(=O)Nc3ccccc3Cl)C2)nn1,9 +pos,test,3774,POS-C025050,Cc1ccc(N2CC(N(C)C(=O)c3ccc(Cl)s3)C2)nn1,[M+H]+,63248,63250,323.07279,11,20.0,Cc1ccc(N2CC(N(C)C(=O)c3ccc(Cl)s3)C2)nn1,7 +pos,test,3775,POS-C025051,Cc1ccc(N2CC(N(C)C(=O)c3nccc4ccccc34)C2)nn1,[M+H]+,250104,250106,334.16624,78,20.0,Cc1ccc(N2CC(N(C)C(=O)c3nccc4ccccc34)C2)nn1,7 +pos,test,3776,POS-C025052,Cc1ccc(N2CC(N(C)C(=O)c3nn(C)c4ccccc34)C2)nn1,[M+H]+,474467,474469,337.17713,49,45.0,Cc1ccc(N2CC(N(C)C(=O)c3nn(C)c4ccccc34)C2)nn1,8 +pos,test,3777,POS-C025061,Cc1ccc(N2CC(NC(=O)N(C)C3CCN(C)CC3)CC2=O)cc1C,[M+H]+,301115,301117,359.24415,17,30.0,Cc1c(C)cc(N2CC(NC(=O)N(C)C3CCN(C)CC3)CC2=O)cc1,7 +pos,test,3778,POS-C025070,Cc1ccc(N2CC3CN(Cc4nc(C(C)C)no4)CC3C2)nn1,[M+H]+,193548,193550,329.20844,106,20.0,Cc1ccc(N2CC3CN(Cc4nc(C(C)C)no4)CC3C2)nn1,7 +pos,test,3779,POS-C025078,Cc1ccc(N2CCC(NC(=O)Nc3ccccc3C)C2=O)cc1C,[M+H]+,289610,289612,338.1863,83,20.0,Cc1ccc(N2CCC(NC(=O)Nc3ccccc3C)C2=O)cc1C,4 +pos,test,3780,POS-C025084,Cc1ccc(N2CCCC(NC(=O)c3ccc(-n4c(C)c[nH]c4=O)cc3)C2)nn1,[M+H]+,318843,318845,393.20335,150,20.0,Cc1nnc(N2CCCC(NC(=O)c3ccc(-n4c(C)c[nH]c4=O)cc3)C2)cc1,7 +pos,test,3781,POS-C025092,Cc1ccc(N2CCN(C(=O)N3CCCCCC3)CC2)cc1Cl,[M+H]+,234510,234512,336.18372,21,20.0,Cc1ccc(N2CCN(C(=O)N3CCCCCC3)CC2)cc1Cl,7 +pos,test,3782,POS-C025097,Cc1ccc(N2CCN(CC(=O)NCCCn3ccnc3)C2=O)cc1,[M+H]+,229354,229356,342.19245,7,20.0,Cc1ccc(N2CCN(CC(=O)NCCCn3ccnc3)C2=O)cc1,7 +pos,test,3783,POS-C025116,Cc1ccc(NC(=O)C2(NC(=O)c3ccccn3)CCCCC2)cc1Br,[M+H]+,285979,285981,416.09681,53,20.0,Cc1c(Br)cc(NC(=O)C2(NC(=O)c3ccccn3)CCCCC2)cc1,4 +pos,test,3784,POS-C025119,Cc1ccc(NC(=O)C2C3CCCC32)cc1C(=O)O,[M+H]+,97779,97781,260.12812,30,30.0,Cc1c(C(=O)O)cc(NC(=O)C2C3CCCC32)cc1,7 +pos,test,3785,POS-C025121,Cc1ccc(NC(=O)C2CC(=O)N(CC(C)C)C2)cc1C(=O)O,[M+H]+,187087,187089,319.16523,27,60.0,Cc1c(C(=O)O)cc(NC(=O)C2CC(=O)N(CC(C)C)C2)cc1,7 +pos,test,3786,POS-C025131,Cc1ccc(NC(=O)C2CCCN2C(=O)Cc2ccccc2)c(O)c1,[M+H]+,483148,483150,339.17032,21,20.0,Cc1cc(O)c(NC(=O)C2CCCN2C(=O)Cc2ccccc2)cc1,4 +pos,test,3787,POS-C025132,Cc1ccc(NC(=O)C2CCCN2S(=O)(=O)c2cc3c(cc2C)NC(=O)CO3)cc1F,[M+H]+,312816,312818,448.1337,14,20.0,Cc1ccc(NC(=O)C2CCCN2S(=O)(=O)c2cc3c(cc2C)NC(=O)CO3)cc1F,7 +pos,test,3788,POS-C025145,Cc1ccc(NC(=O)CCn2c(=O)[nH]c(=O)c3ccccc32)cc1NS(=O)(=O)c1ccccc1,[M+H]+,364099,364101,479.13837,11,15.0,Cc1c(NS(=O)(=O)c2ccccc2)cc(NC(=O)CCn2c(=O)[nH]c(=O)c3ccccc32)cc1,4 +pos,test,3789,POS-C025148,Cc1ccc(NC(=O)CNC(=O)c2c[nH]c3ccccc23)cc1F,[M+H]+,472196,472198,326.12993,15,15.0,Cc1ccc(NC(=O)CNC(=O)c2c[nH]c3ccccc23)cc1F,4 +pos,test,3790,POS-C025150,Cc1ccc(NC(=O)COc2cc(C)nc(N3CCc4ccccc4C3)n2)c(Cl)c1,[M+H]+,351912,351914,423.15823,9,20.0,Cc1cc(Cl)c(NC(=O)COc2nc(N3CCc4ccccc4C3)nc(C)c2)cc1,4 +pos,test,3791,POS-C025160,Cc1ccc(NC(=O)CSc2nc3ccccc3cc2C#N)cc1,[M+H]+,240450,240452,334.10086,11,15.0,Cc1ccc(NC(=O)CSc2nc3ccccc3cc2C#N)cc1,4 +pos,test,3792,POS-C025162,Cc1ccc(NC(=O)CSc2ncn(-c3ccccc3)n2)c(C)c1,[M+H]+,211845,211847,339.12741,7,15.0,Cc1ccc(NC(=O)CSc2ncn(-c3ccccc3)n2)c(C)c1,7 +pos,test,3793,POS-C025171,Cc1ccc(NC(=O)Cn2nc(N3CCCCCC3)c3ccccc3c2=O)c(C)c1,[M+H]+,368899,368901,405.2285,14,20.0,Cc1ccc(NC(=O)Cn2nc(N3CCCCCC3)c3ccccc3c2=O)c(C)c1,4 +pos,test,3794,POS-C025174,Cc1ccc(NC(=O)N(C)C2CN(c3ccccn3)C2)cc1C,[M+H]+,475652,475654,311.18664,18,20.0,Cc1ccc(NC(=O)N(C)C2CN(c3ccccn3)C2)cc1C,7 +pos,test,3795,POS-C025175,Cc1ccc(NC(=O)N(Cc2cccs2)C2CCOCC2)cc1C,[M+H]+,535630,535632,345.16312,26,60.0,Cc1ccc(NC(=O)N(Cc2cccs2)C2CCOCC2)cc1C,7 +pos,test,3796,POS-C025190,Cc1ccc(NC(=O)N2CCn3cccc3C2c2ccccc2)cc1C,[M+H]+,335883,335885,346.19139,38,60.0,Cc1ccc(NC(=O)N2CCn3cccc3C2c2ccccc2)cc1C,7 +pos,test,3797,POS-C025202,Cc1ccc(NC(=O)NCc2ccnc(N(C)C)n2)cc1Cl,[M+H]+,98514,98516,320.12726,96,20.0,Cc1ccc(NC(=O)NCc2ccnc(N(C)C)n2)cc1Cl,7 +pos,test,3798,POS-C025204,Cc1ccc(NC(=O)NCc2nc3c(s2)COCC3)c(N(C)C)n1,[M+H]+,520238,520240,348.14887,13,15.0,Cc1nc(N(C)C)c(NC(=O)NCc2nc3c(COCC3)s2)cc1,7 +pos,test,3799,POS-C025208,Cc1ccc(NC(=O)Nc2c(-c3ccncc3)nc3ccccn23)cc1C,[M+H]+,307496,307498,358.16624,54,60.0,Cc1ccc(NC(=O)Nc2c(-c3ccncc3)nc3ccccn23)cc1C,7 +pos,test,3800,POS-C025222,Cc1ccc(NC(=O)[C@@H]2CC[C@H](C(=O)O)O2)c(C)c1O,[M+H]+,70540,70542,280.11795,103,60.0,Cc1c(O)c(C)c(NC(=O)[C@@H]2CC[C@H](C(=O)O)O2)cc1,4 +pos,test,3801,POS-C025232,Cc1ccc(NC(=O)c2ccc(CN(CCN(C)C)C(=O)c3cccnc3)cc2)cc1Nc1nccc(-c2cccnc2)n1,[M+H]+,413755,413757,587.28775,54,30.0,Cc1c(Nc2nccc(-c3cnccc3)n2)cc(NC(=O)c2ccc(CN(CCN(C)C)C(=O)c3cnccc3)cc2)cc1,4 +pos,test,3802,POS-C025244,Cc1ccc(NC(=O)c2ccc3nccn3n2)c(Br)c1,[M+H]+,55957,55959,331.0189,60,20.0,Cc1ccc(NC(=O)c2ccc3nccn3n2)c(Br)c1,4 +pos,test,3803,POS-C025250,Cc1ccc(NC(=O)c2ccccc2)cc1OC(=O)c1ccccc1,[M+H]+,304621,304623,332.12812,12,30.0,Cc1ccc(NC(=O)c2ccccc2)cc1OC(=O)c1ccccc1,7 +pos,test,3804,POS-C025260,Cc1ccc(NC(=O)c2cnc(SCC(=O)NCc3ccccc3)n(C)c2=O)cc1C,[M+H]+,353796,353798,437.16419,27,60.0,Cc1ccc(NC(=O)c2cnc(SCC(=O)NCc3ccccc3)n(C)c2=O)cc1C,4 +pos,test,3805,POS-C025267,Cc1ccc(NC(=S)N2CCN(c3ccccn3)CC2)c(C)c1,[M+H]+,475747,475749,327.16379,37,60.0,Cc1ccc(NC(=S)N2CCN(c3ccccn3)CC2)c(C)c1,7 +pos,test,3806,POS-C025272,Cc1ccc(NC2CCCN(c3ccccc3)C2=O)cc1C(N)=O,[M+H]+,255820,255822,324.17065,72,45.0,Cc1c(C(N)=O)cc(NC2CCCN(c3ccccc3)C2=O)cc1,4 +pos,test,3807,POS-C025287,Cc1ccc(NS(=O)(=O)c2c(-c3nc(C4CCC4)no3)c(C)n(C)c2C)cc1,[M+H]+,293351,293353,401.16419,47,60.0,Cc1ccc(NS(=O)(=O)c2c(-c3nc(C4CCC4)no3)c(C)n(C)c2C)cc1,4 +pos,test,3808,POS-C025294,Cc1ccc(Nc2c(C(N)=O)cnc3cc(-c4ccncc4)ccc23)cc1C,[M+H]+,349341,349343,369.17099,13,20.0,Cc1c(C)cc(Nc2c3ccc(-c4ccncc4)cc3ncc2C(N)=O)cc1,6 +pos,test,3809,POS-C025299,Cc1ccc(Nc2ccc(N3CCN(C(=O)Cc4ccccc4)CC3)nn2)cc1,[M+H]+,355080,355082,388.21319,6,20.0,Cc1ccc(Nc2ccc(N3CCN(C(=O)Cc4ccccc4)CC3)nn2)cc1,7 +pos,test,3810,POS-C025312,Cc1ccc(Nc2nc(Nc3cc(Cl)ccc3C)nc(N3CCOCC3)n2)cc1C,[M+H]+,339010,339012,425.18511,4,20.0,Cc1c(C)cc(Nc2nc(Nc3c(C)ccc(Cl)c3)nc(N3CCOCC3)n2)cc1,5 +pos,test,3811,POS-C025316,Cc1ccc(Nc2nc3c(N)nnc(N)c3nc2Nc2ccc(C)cc2)cc1,[M+H]+,482439,482441,373.18837,21,60.0,Cc1ccc(Nc2c(Nc3ccc(C)cc3)nc3c(N)nnc(N)c3n2)cc1,5 +pos,test,3812,POS-C025321,Cc1ccc(O)c(C(=O)N2CCC(C(=O)O)CC2)c1,[M+H]+,70369,70371,264.12303,21,30.0,Cc1cc(C(=O)N2CCC(C(=O)O)CC2)c(O)cc1,7 +pos,test,3813,POS-C025327,Cc1ccc(O)c([C@H](CCN(C(C)C)C(C)C)c2ccccc2)c1,[M+H]+,345988,345990,326.24784,10,45.0,Cc1cc([C@H](CCN(C(C)C)C(C)C)c2ccccc2)c(O)cc1,47 +pos,test,3814,POS-C025329,Cc1ccc(O)cc1Nc1ccnc(Nc2cccc(C(N)=O)c2)n1,[M+H]+,207896,207898,336.1455,94,20.0,Cc1c(Nc2nc(Nc3cccc(C(N)=O)c3)ncc2)cc(O)cc1,4 +pos,test,3815,POS-C025342,Cc1ccc(OC2CCCN(C(=O)c3cc(C)oc3C)C2)nn1,[M+H]+,183527,183529,316.16557,10,30.0,Cc1ccc(OC2CCCN(C(=O)c3cc(C)oc3C)C2)nn1,8 +pos,test,3816,POS-C025346,Cc1ccc(OC2CCCN(S(=O)(=O)c3cccs3)C2)nn1,[M+H]+,510287,510289,340.07841,39,60.0,Cc1ccc(OC2CCCN(S(=O)(=O)c3cccs3)C2)nn1,7 +pos,test,3817,POS-C025349,Cc1ccc(OC2CCN(C(=O)CCC3CCCC3)CC2)nn1,[M+H]+,235914,235916,318.2176,32,20.0,Cc1ccc(OC2CCN(C(=O)CCC3CCCC3)CC2)nn1,4 +pos,test,3818,POS-C025351,Cc1ccc(OC2CCN(C(=O)COc3ccccc3F)C2)nn1,[M+H]+,171094,171096,332.1405,42,60.0,Cc1ccc(OC2CCN(C(=O)COc3ccccc3F)C2)nn1,4 +pos,test,3819,POS-C025356,Cc1ccc(OC2CCN(C(=O)Nc3cccs3)CC2)nn1,[M+H]+,100466,100468,319.12232,37,60.0,Cc1ccc(OC2CCN(C(=O)Nc3cccs3)CC2)nn1,7 +pos,test,3820,POS-C025363,Cc1ccc(OC2CCN(C(=O)c3noc4c3CCCC4)C2)nc1,[M+H]+,221316,221318,328.16557,120,20.0,Cc1ccc(OC2CCN(C(=O)c3noc4c3CCCC4)C2)nc1,7 +pos,test,3821,POS-C025364,Cc1ccc(OC2CCN(S(=O)(=O)c3cn(C)cn3)C2)nc1,[M+H]+,72432,72434,323.11724,72,20.0,Cc1ccc(OC2CCN(S(=O)(=O)c3cn(C)cn3)C2)nc1,7 +pos,test,3822,POS-C025375,Cc1ccc(OCC(=O)NCCNC(=O)c2ccco2)cc1,[M+H]+,517856,517858,303.13393,30,20.0,Cc1ccc(OCC(=O)NCCNC(=O)c2ccco2)cc1,7 +pos,test,3823,POS-C025379,Cc1ccc(OCC(=O)Nc2ccc(NC(=O)COc3ccc(C)cc3)cc2)cc1,[M+H]+,365482,365484,405.18088,20,30.0,Cc1ccc(OCC(=O)Nc2ccc(NC(=O)COc3ccc(C)cc3)cc2)cc1,4 +pos,test,3824,POS-C025386,Cc1ccc(OCC2CCN(C(=O)CC3CSc4ncc(C)c(=O)n43)C2)nn1,[M+H]+,263054,263056,402.15944,34,30.0,Cc1nnc(OCC2CCN(C(=O)CC3CSc4ncc(C)c(=O)n43)C2)cc1,7 +pos,test,3825,POS-C025387,Cc1ccc(OCC2CCN(C(=O)CCC(F)(F)F)CC2)nn1,[M+H]+,105540,105542,332.15804,19,20.0,Cc1ccc(OCC2CCN(C(=O)CCC(F)(F)F)CC2)nn1,7 +pos,test,3826,POS-C025388,Cc1ccc(OCC2CCN(C(=O)Cc3c(C)noc3C)C2)nn1,[M+H]+,188656,188658,331.17647,27,60.0,Cc1ccc(OCC2CCN(C(=O)Cc3c(C)noc3C)C2)nn1,8 +pos,test,3827,POS-C025392,Cc1ccc(OCC2CCN(C(=O)c3cc(C)nn3C)C2)nn1,[M+H]+,146688,146690,316.1768,24,30.0,Cc1ccc(OCC2CCN(C(=O)c3cc(C)nn3C)C2)nn1,7 +pos,test,3828,POS-C025412,Cc1ccc(OCCNC(=O)c2cccc3ccccc23)cc1C,[M+H]+,542052,542054,320.1645,16,60.0,Cc1ccc(OCCNC(=O)c2cccc3ccccc23)cc1C,7 +pos,test,3829,POS-C025422,Cc1ccc(OCc2nc(C#N)c(NCCCN(C)C)o2)cc1,[M+H]+,188024,188026,315.18155,48,30.0,Cc1ccc(OCc2nc(C#N)c(NCCCN(C)C)o2)cc1,7 +pos,test,3830,POS-C025428,Cc1ccc(Oc2ccc(NC(=O)C(C)Oc3ccccc3)cc2)nn1,[M+H]+,280302,280304,350.14992,6,20.0,Cc1ccc(Oc2ccc(NC(=O)C(C)Oc3ccccc3)cc2)nn1,7 +pos,test,3831,POS-C025433,Cc1ccc(Oc2ccnc3cc(-c4cnn(C5CCNCC5)c4)ccc23)cc1,[M+H]+,365655,365657,385.20229,5,20.0,Cc1ccc(Oc2c3ccc(-c4cn(C5CCNCC5)nc4)cc3ncc2)cc1,4 +pos,test,3832,POS-C025440,Cc1ccc(S(=O)(=O)CC(=O)Nc2nc(-c3ccc4ccccc4c3)cs2)cc1,[M+H]+,329380,329382,423.08316,11,20.0,Cc1ccc(S(=O)(=O)CC(=O)Nc2nc(-c3ccc4ccccc4c3)cs2)cc1,7 +pos,test,3833,POS-C025444,Cc1ccc(S(=O)(=O)CCCC(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)cc1,[M+H]+,363769,363771,435.1373,6,20.0,Cc1ccc(S(=O)(=O)CCCC(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)cc1,7 +pos,test,3834,POS-C025449,Cc1ccc(S(=O)(=O)CCc2noc(C(=O)N3CCC4(CC3)OCCO4)n2)cc1,[M+H]+,262499,262501,422.13803,24,60.0,Cc1ccc(S(=O)(=O)CCc2noc(C(=O)N3CCC4(CC3)OCCO4)n2)cc1,7 +pos,test,3835,POS-C025455,Cc1ccc(S(=O)(=O)Cc2noc(CCNS(=O)(=O)c3ccc(C)cc3)n2)cc1,[M+H]+,256613,256615,436.09954,27,60.0,Cc1ccc(S(=O)(=O)Cc2noc(CCNS(=O)(=O)c3ccc(C)cc3)n2)cc1,6 +pos,test,3836,POS-C025460,Cc1ccc(S(=O)(=O)N(C)CCC(=O)O)s1,[M+H]+,442300,442302,264.03588,63,20.0,Cc1ccc(S(=O)(=O)N(C)CCC(=O)O)s1,4 +pos,test,3837,POS-C025462,Cc1ccc(S(=O)(=O)N(C)Cc2nc(-c3ccccc3)no2)cc1,[M+H]+,167991,167993,344.10634,11,60.0,Cc1ccc(S(=O)(=O)N(C)Cc2nc(-c3ccccc3)no2)cc1,4 +pos,test,3838,POS-C025473,Cc1ccc(S(=O)(=O)N/N=C(\c2ccccc2)C2CC2)cc1,[M+H]+,523688,523690,315.11617,54,60.0,Cc1ccc(S(=O)(=O)N/N=C(\c2ccccc2)C2CC2)cc1,7 +pos,test,3839,POS-C025490,Cc1ccc(S(=O)(=O)N2CCCC(C(=O)N3CCCC3c3nc(-c4ccccc4C)no3)C2)cc1,[M+H]+,387313,387315,495.20605,10,30.0,Cc1ccc(S(=O)(=O)N2CCCC(C(=O)N3CCCC3c3nc(-c4ccccc4C)no3)C2)cc1,7 +pos,test,3840,POS-C025491,Cc1ccc(S(=O)(=O)N2CCCC(C(=O)O)C2)cc1,[M+H]+,48126,48128,284.0951,14,30.0,Cc1ccc(S(=O)(=O)N2CCCC(C(=O)O)C2)cc1,7 +pos,test,3841,POS-C025495,Cc1ccc(S(=O)(=O)N2CCCC(c3ccn(C)n3)C2)s1,[M+H]+,73538,73540,326.09914,120,20.0,Cc1ccc(S(=O)(=O)N2CCCC(c3ccn(C)n3)C2)s1,15 +pos,test,3842,POS-C025497,Cc1ccc(S(=O)(=O)N2CCCC2C(=O)O)c2ccccc12,[M+H]+,132851,132853,320.0951,15,60.0,Cc1ccc(S(=O)(=O)N2CCCC2C(=O)O)c2ccccc12,4 +pos,test,3843,POS-C025509,Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCn3nc(C)c(C)c3C)CC2)cc1C,[M+H]+,325851,325853,419.21114,11,20.0,Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCn3nc(C)c(C)c3C)CC2)cc1C,7 +pos,test,3844,POS-C025518,Cc1ccc(S(=O)(=O)N2CC[C@@H](C(C#N)(c3ccccc3)c3ccccc3)C2)cc1,[M+H]+,375560,375562,417.16312,90,20.0,Cc1ccc(S(=O)(=O)N2CC[C@@H](C(C#N)(c3ccccc3)c3ccccc3)C2)cc1,7 +pos,test,3845,POS-C025533,Cc1ccc(S(=O)(=O)NC(C)c2nc(-c3ccc(-c4csc(C)n4)cc3)no2)cc1,[M+H]+,309149,309151,441.10496,4,20.0,Cc1ccc(S(=O)(=O)NC(C)c2nc(-c3ccc(-c4csc(C)n4)cc3)no2)cc1,6 +pos,test,3846,POS-C025538,Cc1ccc(S(=O)(=O)NC2CC(Cn3cccn3)C2)cc1N(C)C,[M+H]+,526405,526407,349.16927,31,30.0,Cc1c(N(C)C)cc(S(=O)(=O)NC2CC(Cn3cccn3)C2)cc1,7 +pos,test,3847,POS-C025547,Cc1ccc(S(=O)(=O)NCCCNC(=O)c2ccco2)cc1,[M+H]+,99653,99655,323.106,48,20.0,Cc1ccc(S(=O)(=O)NCCCNC(=O)c2ccco2)cc1,4 +pos,test,3848,POS-C025548,Cc1ccc(S(=O)(=O)NCCCn2ncccc2=O)c(C)c1,[M+H]+,459335,459337,322.12199,38,60.0,Cc1ccc(S(=O)(=O)NCCCn2ncccc2=O)c(C)c1,7 +pos,test,3849,POS-C025554,Cc1ccc(S(=O)(=O)NCc2ccnc(N(C)C)n2)cc1C,[M+H]+,106534,106536,321.13797,15,30.0,Cc1ccc(S(=O)(=O)NCc2ccnc(N(C)C)n2)cc1C,7 +pos,test,3850,POS-C025557,Cc1ccc(S(=O)(=O)NCc2nnc3n2CCN(C)C3=O)c(C)c1,[M+H]+,104145,104147,350.12814,11,20.0,Cc1cc(C)c(S(=O)(=O)NCc2nnc3C(=O)N(C)CCn23)cc1,4 +pos,test,3851,POS-C025561,Cc1ccc(S(=O)(=O)N[C@@H]2CCCC[C@H]2N)cc1,[M+H]+,51046,51048,269.13182,73,20.0,Cc1ccc(S(=O)(=O)N[C@@H]2CCCC[C@H]2N)cc1,7 +pos,test,3852,POS-C025562,Cc1ccc(S(=O)(=O)N[C@H]2CCCC[C@@H]2N)cc1,[M+H]+,51036,51038,269.13182,11,30.0,Cc1ccc(S(=O)(=O)N[C@H]2CCCC[C@@H]2N)cc1,7 +pos,test,3853,POS-C025582,Cc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCCc2c[nH]c3ccccc23)cc1,[M+H]+,317917,317919,433.12502,26,30.0,Cc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCCc2c[nH]c3ccccc23)cc1,7 +pos,test,3854,POS-C025595,Cc1ccc(S(=O)(=O)n2nc(-c3ccc(C)c(C)c3)nc2N)cc1,[M+H]+,172357,172359,343.12232,11,20.0,Cc1ccc(S(=O)(=O)n2nc(-c3ccc(C)c(C)c3)nc2N)cc1,7 +pos,test,3855,POS-C025628,Cc1ccc([N+](=O)[O-])cc1Oc1ncnc2ccsc12,[M+H]+,453091,453093,288.04374,71,20.0,Cc1c(Oc2c3sccc3ncn2)cc([N+](=O)[O-])cc1,4 +pos,test,3856,POS-C025631,Cc1ccc2[nH]c(C(=O)N3CCN(CC4CCCCN4C)CC3)cc2c1,[M+H]+,325833,325835,355.24924,21,60.0,Cc1cc2c(cc1)[nH]c(C(=O)N1CCN(CC3CCCCN3C)CC1)c2,7 +pos,test,3857,POS-C025643,Cc1ccc2[nH]cc(CCNC(=O)C3CCCN(C(=O)c4[nH]c(C)cc4C)C3)c2c1,[M+H]+,370282,370284,407.24415,44,60.0,Cc1ccc2[nH]cc(CCNC(=O)C3CCCN(C(=O)c4[nH]c(C)cc4C)C3)c2c1,4 +pos,test,3858,POS-C025658,Cc1ccc2c(C)c(C(=O)Nc3nonc3-c3cccs3)oc2c1,[M+H]+,158052,158054,340.07504,12,20.0,Cc1ccc2c(C)c(C(=O)Nc3nonc3-c3cccs3)oc2c1,12 +pos,test,3859,POS-C025663,Cc1ccc2c(Cl)c(C(=O)N3CCN(C)CC3)sc2c1,[M+H]+,95206,95208,309.08229,21,60.0,Cc1ccc2c(Cl)c(C(=O)N3CCN(C)CC3)sc2c1,7 +pos,test,3860,POS-C025666,Cc1ccc2c(Cl)c(C(=O)Nc3cccnc3)sc2c1,[M+H]+,82387,82389,303.03534,24,45.0,Cc1ccc2c(Cl)c(C(=O)Nc3cccnc3)sc2c1,7 +pos,test,3861,POS-C025677,Cc1ccc2c(NC[C@@](O)(CC(C)(C)c3cc(F)cc4c3OCC4)C(F)(F)F)cccc2n1,[M+H]+,377096,377098,463.20032,8,20.0,Cc1nc2c(cc1)c(NC[C@@](O)(CC(C)(C)c1cc(F)cc3c1OCC3)C(F)(F)F)ccc2,5 +pos,test,3862,POS-C025683,Cc1ccc2c(Nc3cccc(Cl)c3F)nccc2c1NC(=O)c1csc2c(N)ncnc12,[M+H]+,347585,347587,479.08516,5,15.0,Cc1c(NC(=O)c2csc3c2ncnc3N)c2c(cc1)c(Nc1c(F)c(Cl)ccc1)ncc2,4 +pos,test,3863,POS-C025693,Cc1ccc2c(c1)C(NC(=O)NCC1CCC(C(N)=O)O1)C(C)C2,[M+H]+,233270,233272,332.19687,28,20.0,Cc1cc2c(cc1)CC(C)C2NC(=O)NCC1CCC(C(N)=O)O1,4 +pos,test,3864,POS-C025695,Cc1ccc2c(c1)C(OC1CCN(C)CC1)c1ccccc1CS2,[M+H]+,321214,321216,340.17296,7,45.0,Cc1ccc2c(c1)C(OC1CCN(C)CC1)c1ccccc1CS2,7 +pos,test,3865,POS-C025698,Cc1ccc2c(c1)C1CN(C)CCC1N2C(=O)Cc1ccc(Cl)cc1,[M+H]+,542368,542370,355.15717,54,60.0,Cc1cc2c(cc1)N(C(=O)Cc1ccc(Cl)cc1)C1CCN(C)CC21,7 +pos,test,3866,POS-C025699,Cc1ccc2c(c1)CCC(C(=O)Nc1ccc(C(N)=O)cc1)O2,[M+H]+,210149,210151,311.13902,108,20.0,Cc1cc2c(cc1)OC(C(=O)Nc1ccc(C(N)=O)cc1)CC2,4 +pos,test,3867,POS-C025703,Cc1ccc2c(c1)CCN2C(=O)Nc1cnc(C)nc1,[M+H]+,94002,94004,269.13969,17,20.0,Cc1cc2c(cc1)N(C(=O)Nc1cnc(C)nc1)CC2,7 +pos,test,3868,POS-C025710,Cc1ccc2c(c1)NC(=O)C21CCNCC1,[M+H]+,451862,451864,217.13354,39,20.0,Cc1ccc2c(c1)NC(=O)C21CCNCC1,7 +pos,test,3869,POS-C025713,Cc1ccc2c(c1)[C@@H](NC(=O)NC1CCN(c3cc(C)nc(C)n3)CC1)CCC2,[M+H]+,359730,359732,394.26014,19,60.0,Cc1cc2c(cc1)CCC[C@@H]2NC(=O)NC1CCN(c2nc(C)nc(C)c2)CC1,7 +pos,test,3870,POS-C025714,Cc1ccc2c(c1)[C@H]1CN(C)CC[C@H]1N2S(=O)(=O)c1c[nH]c(C(F)(F)F)c1,[M+H]+,216568,216570,400.13011,3,20.0,Cc1cc2c(cc1)N(S(=O)(=O)c1c[nH]c(C(F)(F)F)c1)[C@@H]1CCN(C)C[C@H]21,7 +pos,test,3871,POS-C025720,Cc1ccc2c(c1)cc(S(=O)(=O)c1ccccc1)c(=O)n2CC(=O)N1CCCCC1,[M+H]+,353550,353552,425.15295,18,15.0,Cc1cc2c(cc1)n(CC(=O)N1CCCCC1)c(=O)c(S(=O)(=O)c1ccccc1)c2,4 +pos,test,3872,POS-C025721,Cc1ccc2c(c1)nc(CNC(=O)NCC1CCCC1)n2C,[M+H]+,193183,193185,301.20229,14,20.0,Cc1cc2c(cc1)n(C)c(CNC(=O)NCC1CCCC1)n2,7 +pos,test,3873,POS-C025727,Cc1ccc2cc(-c3nc4ccccc4cc3C(=O)O)oc2c1,[M+H]+,532390,532392,304.09682,41,60.0,Cc1ccc2cc(-c3nc4ccccc4cc3C(=O)O)oc2c1,7 +pos,test,3874,POS-C025736,Cc1ccc2cc(S(=O)(=O)NC3CCCCC3)ccc2c1,[M+H]+,185330,185332,304.13658,11,60.0,Cc1ccc2cc(S(=O)(=O)NC3CCCCC3)ccc2c1,4 +pos,test,3875,POS-C025751,Cc1ccc2nc(-c3ccc(NC(=O)c4ccco4)cc3)oc2c1,[M+H]+,239479,239481,319.10772,31,60.0,Cc1ccc2nc(-c3ccc(NC(=O)c4ccco4)cc3)oc2c1,4 +pos,test,3876,POS-C025759,Cc1ccc2nc(C(=O)O)ccc2c1,[M+H]+,448846,448848,188.07061,14,20.0,Cc1cc2c(cc1)nc(C(=O)O)cc2,7 +pos,test,3877,POS-C025762,Cc1ccc2nc(C)c(C(=O)N/N=C/c3cccc(Cl)c3)n2c1,[M+H]+,161425,161427,327.10071,20,45.0,Cc1ccc2nc(C)c(C(=O)N/N=C/c3cccc(Cl)c3)n2c1,7 +pos,test,3878,POS-C025767,Cc1ccc2nc(C)cc(C(=O)NC3CCC(=O)NC3=O)c2c1,[M+H]+,167622,167624,312.13427,8,20.0,Cc1cc2c(C(=O)NC3CCC(=O)NC3=O)cc(C)nc2cc1,7 +pos,test,3879,POS-C025769,Cc1ccc2nc(C)cc(NC(=O)c3ccc(Br)o3)c2c1,[M+H]+,118282,118284,345.02332,61,20.0,Cc1ccc2nc(C)cc(NC(=O)c3ccc(Br)o3)c2c1,7 +pos,test,3880,POS-C025771,Cc1ccc2nc(C3CCCN3C(=O)c3cn(-c4ccc(C(F)(F)F)cn4)nn3)[nH]c2c1,[M+H]+,305137,305139,442.15977,19,20.0,Cc1cc2c(cc1)nc(C1CCCN1C(=O)c1cn(-c3ncc(C(F)(F)F)cc3)nn1)[nH]2,7 +pos,test,3881,POS-C025785,Cc1ccc2nc(NC(=O)Cc3noc4ccc(C)cc34)sc2c1,[M+H]+,202034,202036,338.09577,11,30.0,Cc1ccc2nc(NC(=O)Cc3noc4ccc(C)cc34)sc2c1,7 +pos,test,3882,POS-C025792,Cc1ccc2nc(NCc3cccnc3)nc(-c3ccccc3)c2c1,[M+H]+,305566,305568,327.16042,36,20.0,Cc1ccc2nc(NCc3cccnc3)nc(-c3ccccc3)c2c1,7 +pos,test,3883,POS-C025793,Cc1ccc2nc(NS(=O)(=O)c3ccc(Cl)cc3)c(Nc3c(C)n[nH]c3C)nc2c1,[M+H]+,279312,279314,443.10515,7,30.0,Cc1cc2c(cc1)nc(NS(=O)(=O)c1ccc(Cl)cc1)c(Nc1c(C)[nH]nc1C)n2,6 +pos,test,3884,POS-C025814,Cc1ccc2nsnc2c1NC(=O)C1(c2ccccc2)CCCC1,[M+H]+,249926,249928,338.13216,12,60.0,Cc1ccc2nsnc2c1NC(=O)C1(c2ccccc2)CCCC1,4 +pos,test,3885,POS-C025848,Cc1cccc(-c2cc3nc(-c4ccc(C)o4)c(C#N)c(N)n3n2)c1,[M+H]+,240568,240570,330.13494,60,20.0,Cc1cccc(-c2cc3nc(-c4ccc(C)o4)c(C#N)c(N)n3n2)c1,4 +pos,test,3886,POS-C025851,Cc1cccc(-c2ccnc3c(C(N)=O)cnn23)c1,[M+H]+,58166,58168,253.10839,64,60.0,Cc1cc(-c2ccnc3c(C(N)=O)cnn23)ccc1,4 +pos,test,3887,POS-C025858,Cc1cccc(-c2nc(C)c(CCNS(=O)(=O)c3ccccc3F)s2)c1,[M+H]+,248731,248733,391.09447,22,45.0,Cc1cccc(-c2nc(C)c(CCNS(=O)(=O)c3ccccc3F)s2)c1,7 +pos,test,3888,POS-C025860,Cc1cccc(-c2nc(CNC(=O)CCC(F)(F)F)no2)c1,[M+H]+,60853,60855,314.11109,25,20.0,Cc1cc(-c2nc(CNC(=O)CCC(F)(F)F)no2)ccc1,4 +pos,test,3889,POS-C025866,Cc1cccc(-c2nc3n(n2)N=C(c2ccccc2)CS3)c1,[M+H]+,465962,465964,307.10119,43,60.0,Cc1cccc(-c2nc3n(n2)N=C(c2ccccc2)CS3)c1,7 +pos,test,3890,POS-C025882,Cc1cccc(-c2nnc3n2CC(C(=O)O)CC3)c1,[M+H]+,64035,64037,258.1237,41,60.0,Cc1cc(-c2nnc3CCC(C(=O)O)Cn32)ccc1,4 +pos,test,3891,POS-C025891,Cc1cccc(-c2noc(Cn3nc(-c4ccccc4)ccc3=O)n2)c1,[M+H]+,275712,275714,345.1346,41,60.0,Cc1cccc(-c2noc(Cn3nc(-c4ccccc4)ccc3=O)n2)c1,4 +pos,test,3892,POS-C025894,Cc1cccc(-n2c(-c3ccco3)nc3c(cnn3-c3ccccc3Cl)c2=O)c1,[M+H]+,328035,328037,403.09563,123,20.0,Cc1cccc(-n2c(-c3ccco3)nc3c(cnn3-c3ccccc3Cl)c2=O)c1,4 +pos,test,3893,POS-C025898,Cc1cccc(-n2ccnc2SCC(=O)Nc2ccc3c(c2)OCCO3)c1C,[M+H]+,486825,486827,396.13764,18,60.0,Cc1cccc(-n2ccnc2SCC(=O)Nc2ccc3c(c2)OCCO3)c1C,7 +pos,test,3894,POS-C025901,Cc1cccc(-n2ncc3c(=O)n4c(nc32)SCC4CC(=O)Nc2cccc(C)n2)c1,[M+H]+,332068,332070,433.14412,15,20.0,Cc1cc(-n2ncc3c2nc2SCC(CC(=O)Nc4cccc(C)n4)n2c3=O)ccc1,4 +pos,test,3895,POS-C025910,Cc1cccc(C#Cc2ccccc2)n1,[M+H]+,508893,508895,194.09642,16,20.0,Cc1nc(C#Cc2ccccc2)ccc1,5 +pos,test,3896,POS-C025912,Cc1cccc(C(=O)N(CN2CCCC2=O)c2cccc(Cl)c2)c1,[M+H]+,248240,248242,343.12078,15,15.0,Cc1cccc(C(=O)N(CN2CCCC2=O)c2cccc(Cl)c2)c1,4 +pos,test,3897,POS-C025914,Cc1cccc(C(=O)N2CCC(CC(=O)O)CC2)c1C,[M+H]+,147141,147143,276.15942,105,20.0,Cc1c(C)c(C(=O)N2CCC(CC(=O)O)CC2)ccc1,7 +pos,test,3898,POS-C025915,Cc1cccc(C(=O)N2CCCC(c3n[nH]c(C4CC4)n3)C2)c1F,[M+H]+,530305,530307,329.17722,17,60.0,Cc1c(F)c(C(=O)N2CCCC(c3n[nH]c(C4CC4)n3)C2)ccc1,7 +pos,test,3899,POS-C025922,Cc1cccc(C(=O)N2CCOCC2CC(=O)O)c1Cl,[M+H]+,65600,65602,298.08406,77,20.0,Cc1c(Cl)c(C(=O)N2CCOCC2CC(=O)O)ccc1,4 +pos,test,3900,POS-C025924,Cc1cccc(C(=O)N2N=C(c3ccco3)CC2c2cccs2)c1,[M+H]+,241610,241612,337.10053,6,60.0,Cc1cccc(C(=O)N2N=C(c3ccco3)CC2c2cccs2)c1,7 +pos,test,3901,POS-C025934,Cc1cccc(C(=O)NC2COc3ccccc3C2)c1,[M+H]+,169380,169382,268.1332,22,30.0,Cc1cc(C(=O)NC2COc3ccccc3C2)ccc1,7 +pos,test,3902,POS-C025967,Cc1cccc(C(CNC(=O)c2sccc2C2CC2)N2CCOCC2)c1,[M+H]+,321591,321593,371.17877,11,60.0,Cc1cc(C(CNC(=O)c2c(C3CC3)ccs2)N2CCOCC2)ccc1,4 +pos,test,3903,POS-C025968,Cc1cccc(C(NC(=O)N(C)C2CCOCC2)C(=O)O)c1,[M+H]+,148585,148587,307.16523,27,15.0,Cc1cc(C(NC(=O)N(C)C2CCOCC2)C(=O)O)ccc1,4 +pos,test,3904,POS-C025978,Cc1cccc(C)c1CCNC(=O)N1CCN(C2CC2)C(=O)C1,[M+H]+,232948,232950,316.20195,42,60.0,Cc1c(CCNC(=O)N2CCN(C3CC3)C(=O)C2)c(C)ccc1,4 +pos,test,3905,POS-C025984,Cc1cccc(C)c1N1CCN(C(=O)c2ccc3c(c2)OCO3)CC1,[M+H]+,483329,483331,339.17032,11,20.0,Cc1cccc(C)c1N1CCN(C(=O)c2ccc3c(c2)OCO3)CC1,7 +pos,test,3906,POS-C025985,Cc1cccc(C)c1N1Cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2N(C2CCCCC2)C1=O,[M+H]+,409320,409322,526.32889,83,20.0,Cc1c(N2Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc3N(C3CCCCC3)C2=O)c(C)ccc1,3 +pos,test,3907,POS-C025993,Cc1cccc(C)c1NC(=O)CNC(=O)NCc1ccnc(-n2ccnc2)c1,[M+H]+,288128,288130,379.1877,53,20.0,Cc1c(NC(=O)CNC(=O)NCc2cc(-n3ccnc3)ncc2)c(C)ccc1,7 +pos,test,3908,POS-C026003,Cc1cccc(C)c1NC1=NC(=S)N(CC#N)C12CCC(C)CC2,[M+H]+,265891,265893,341.17944,18,20.0,Cc1cccc(C)c1NC1=NC(=S)N(CC#N)C12CCC(C)CC2,4 +pos,test,3909,POS-C026033,Cc1cccc(CC(=O)N2CCC(Cn3c(C)nc4cc(F)ccc4c3=O)CC2)c1,[M+H]+,367024,367026,408.20818,48,20.0,Cc1cccc(CC(=O)N2CCC(Cn3c(C)nc4cc(F)ccc4c3=O)CC2)c1,7 +pos,test,3910,POS-C026034,Cc1cccc(CC(=O)N2CCC(N3CCCC3COCc3ccccc3)CC2)c1,[M+H]+,388724,388726,407.2693,23,20.0,Cc1cc(CC(=O)N2CCC(N3CCCC3COCc3ccccc3)CC2)ccc1,7 +pos,test,3911,POS-C026036,Cc1cccc(CC(=O)N2CCC(Oc3nncs3)CC2)c1,[M+H]+,138145,138147,318.12707,48,20.0,Cc1cccc(CC(=O)N2CCC(Oc3nncs3)CC2)c1,4 +pos,test,3912,POS-C026047,Cc1cccc(CC(=O)NCC2(c3ccsc3)CCCC2)c1,[M+H]+,263560,263562,314.15731,58,20.0,Cc1cccc(CC(=O)NCC2(c3ccsc3)CCCC2)c1,7 +pos,test,3913,POS-C026073,Cc1cccc(CNC(=O)c2ccc(=O)n(CCN(C)C)c2)c1,[M+H]+,227521,227523,314.1863,80,60.0,Cc1cc(CNC(=O)c2cn(CCN(C)C)c(=O)cc2)ccc1,7 +pos,test,3914,POS-C026077,Cc1cccc(COc2ccc(CNn3nnnc3N)cc2)c1,[M+H]+,518371,518373,311.16148,26,20.0,Cc1cccc(COc2ccc(CNn3nnnc3N)cc2)c1,4 +pos,test,3915,POS-C026078,Cc1cccc(COc2ccccc2CN(CC[C@H](N)C(=O)O)Cc2ccccc2OCc2cccc(C)c2)c1,[M+H]+,555013,555015,539.29043,56,60.0,Cc1cc(COc2ccccc2CN(CC[C@H](N)C(=O)O)Cc2ccccc2OCc2cccc(C)c2)ccc1,12 +pos,test,3916,POS-C026080,Cc1cccc(CS(=O)(=O)N2CCC(S(C)(=O)=O)C2)c1,[M+H]+,50802,50804,318.08283,6,20.0,Cc1cccc(CS(=O)(=O)N2CCC(S(C)(=O)=O)C2)c1,2 +pos,test,3917,POS-C026081,Cc1cccc(CS(=O)(=O)N2CCc3nc4ccc(F)cn4c(=O)c3C2)c1,[M+H]+,478438,478440,388.11257,16,30.0,Cc1cccc(CS(=O)(=O)N2CCc3nc4ccc(F)cn4c(=O)c3C2)c1,4 +pos,test,3918,POS-C026087,Cc1cccc(CS(=O)(=O)NCc2nn(C)c3c2CCCC3)c1,[M+H]+,189871,189873,334.15837,13,20.0,Cc1cccc(CS(=O)(=O)NCc2nn(C)c3c2CCCC3)c1,12 +pos,test,3919,POS-C026089,Cc1cccc(CS(=O)(=O)Nc2ccccc2-c2cn3ccsc3n2)c1,[M+H]+,478252,478254,384.08349,48,60.0,Cc1cc(CS(=O)(=O)Nc2ccccc2-c2cn3ccsc3n2)ccc1,7 +pos,test,3920,POS-C026106,Cc1cccc(F)c1CNC(=O)C1CC(=O)N(C2CCCC2)C1,[M+H]+,227058,227060,319.18163,49,20.0,Cc1c(CNC(=O)C2CC(=O)N(C3CCCC3)C2)c(F)ccc1,7 +pos,test,3921,POS-C026119,Cc1cccc(N2C(=O)CC(Sc3nnc(Nc4ccccc4)s3)C2=O)c1,[M+H]+,242079,242081,397.07874,15,60.0,Cc1cc(N2C(=O)CC(Sc3nnc(Nc4ccccc4)s3)C2=O)ccc1,4 +pos,test,3922,POS-C026120,Cc1cccc(N2C(=O)NC(CCC(=O)N3Cc4ccccc4-c4ccccc4C3)C2=O)c1,[M+H]+,391444,391446,440.19687,21,30.0,Cc1cc(N2C(=O)NC(CCC(=O)N3Cc4ccccc4-c4ccccc4C3)C2=O)ccc1,7 +pos,test,3923,POS-C026147,Cc1cccc(N2CCN(c3nc4cccnc4n3C)CC2)c1C,[M+H]+,262666,262668,322.20262,26,45.0,Cc1cccc(N2CCN(c3nc4cccnc4n3C)CC2)c1C,8 +pos,test,3924,POS-C026148,Cc1cccc(N2CCN(c3ncc(S(=O)(=O)c4ccc(C)c(C)c4)c(N)n3)CC2)c1,[M+H]+,357171,357173,438.19582,29,20.0,Cc1cccc(N2CCN(c3ncc(S(=O)(=O)c4ccc(C)c(C)c4)c(N)n3)CC2)c1,7 +pos,test,3925,POS-C026155,Cc1cccc(NC(=O)C2CCCN(c3ncnc4onc(-c5ccc(F)cc5)c34)C2)n1,[M+H]+,349877,349879,433.17828,150,20.0,Cc1cccc(NC(=O)C2CCCN(c3ncnc4onc(-c5ccc(F)cc5)c34)C2)n1,7 +pos,test,3926,POS-C026158,Cc1cccc(NC(=O)C2COCC(=O)N2Cc2ccccc2)n1,[M+H]+,213870,213872,326.14992,11,20.0,Cc1cccc(NC(=O)C2COCC(=O)N2Cc2ccccc2)n1,7 +pos,test,3927,POS-C026163,Cc1cccc(NC(=O)CCc2nc3cc(Cl)ccc3n(CC(C)C)c2=O)c1,[M+H]+,337086,337088,398.16298,31,60.0,Cc1cc(NC(=O)CCc2nc3c(ccc(Cl)c3)n(CC(C)C)c2=O)ccc1,7 +pos,test,3928,POS-C026164,Cc1cccc(NC(=O)CN2C(=O)C3C4C=CC(C5CC45)C3C2=O)c1,[M+H]+,538472,538474,337.15467,29,30.0,Cc1cccc(NC(=O)CN2C(=O)C3C4C=CC(C5CC45)C3C2=O)c1,7 +pos,test,3929,POS-C026177,Cc1cccc(NC(=O)N2CCC(C(=O)O)CC2)c1,[M+H]+,71660,71662,263.13902,44,60.0,Cc1cc(NC(=O)N2CCC(C(=O)O)CC2)ccc1,7 +pos,test,3930,POS-C026186,Cc1cccc(NC(=O)N2CCN(c3cnnc(N(C)C)c3)CC2)c1,[M+H]+,232383,232385,341.20844,70,45.0,Cc1cccc(NC(=O)N2CCN(c3cnnc(N(C)C)c3)CC2)c1,7 +pos,test,3931,POS-C026189,Cc1cccc(NC(=O)NC(Cn2nccn2)c2ccccc2)c1,[M+H]+,214599,214601,322.16624,30,15.0,Cc1cc(NC(=O)NC(Cn2nccn2)c2ccccc2)ccc1,4 +pos,test,3932,POS-C026199,Cc1cccc(NC(=O)c2[nH]c(C)c(S(=O)(=O)N3CCCC3)c2C)c1C,[M+H]+,535927,535929,376.16894,18,30.0,Cc1cccc(NC(=O)c2[nH]c(C)c(S(=O)(=O)N3CCCC3)c2C)c1C,7 +pos,test,3933,POS-C026204,Cc1cccc(NC(=O)c2ccc(C(F)(F)F)cc2C(=O)O)n1,[M+H]+,82521,82523,325.07945,18,60.0,Cc1nc(NC(=O)c2c(C(=O)O)cc(C(F)(F)F)cc2)ccc1,4 +pos,test,3934,POS-C026225,Cc1cccc(Nc2cc(Cl)nc(SCC(=O)O)n2)c1C,[M+H]+,453769,453771,324.0568,150,30.0,Cc1c(C)c(Nc2cc(Cl)nc(SCC(=O)O)n2)ccc1,4 +pos,test,3935,POS-C026234,Cc1cccc(Nc2nc3nonc3nc2N2CCC(C)CC2)c1C,[M+H]+,226318,226320,339.19279,46,60.0,Cc1cccc(Nc2nc3nonc3nc2N2CCC(C)CC2)c1C,7 +pos,test,3936,POS-C026240,Cc1cccc(OC(C)C(=O)NC2CCCc3ccccc32)c1,[M+H]+,291000,291002,310.18016,80,20.0,Cc1cccc(OC(C)C(=O)NC2CCCc3ccccc32)c1,4 +pos,test,3937,POS-C026249,Cc1cccc(OCC(=O)N(Cc2ccco2)Cc2ccc(C)o2)c1,[M+H]+,285869,285871,340.15433,23,15.0,Cc1cccc(OCC(=O)N(Cc2ccco2)Cc2ccc(C)o2)c1,7 +pos,test,3938,POS-C026284,Cc1cccc(OCC2CCCN(c3ncnc4c3ncn4C)C2)n1,[M+H]+,226319,226321,339.19279,109,20.0,Cc1cccc(OCC2CCCN(c3ncnc4c3ncn4C)C2)n1,7 +pos,test,3939,POS-C026287,Cc1cccc(OCCCSCc2nc3ccccc3[nH]2)c1,[M+H]+,218225,218227,313.13691,9,20.0,Cc1cccc(OCCCSCc2nc3ccccc3[nH]2)c1,15 +pos,test,3940,POS-C026293,Cc1cccc(Oc2ccc(C(=O)NC3CCc4nnc(C)n4C3)nc2)c1,[M+H]+,285374,285376,364.1768,77,20.0,Cc1cc(Oc2cnc(C(=O)NC3CCc4nnc(C)n4C3)cc2)ccc1,7 +pos,test,3941,POS-C026305,Cc1cccc([C@H](N)CC(=O)O)c1C,[M+H]+,16836,16838,194.11755,24,15.0,Cc1c(C)c([C@H](N)CC(=O)O)ccc1,4 +pos,test,3942,POS-C026311,Cc1cccc2c(=O)n(C)c(CCC(=O)NCc3ccc(Br)cc3)nc12,[M+H]+,281119,281121,414.08116,9,60.0,Cc1cccc2c(=O)n(C)c(CCC(=O)NCc3ccc(Br)cc3)nc12,4 +pos,test,3943,POS-C026312,Cc1cccc2c(=O)n(CC(=O)O)cnc12,[M+H]+,10745,10747,219.07642,30,60.0,Cc1c2ncn(CC(=O)O)c(=O)c2ccc1,7 +pos,test,3944,POS-C026316,Cc1cccc2c(CCN3C(=O)C4CC5CCCCC5N4C3=O)c[nH]c12,[M+H]+,319875,319877,352.20195,9,20.0,Cc1c2[nH]cc(CCN3C(=O)C4CC5CCCCC5N4C3=O)c2ccc1,4 +pos,test,3945,POS-C026327,Cc1cccc2cc(C(=O)N3CSCC3C(=O)NCC3CC3)[nH]c12,[M+H]+,220830,220832,344.14272,24,60.0,Cc1c2[nH]c(C(=O)N3CSCC3C(=O)NCC3CC3)cc2ccc1,4 +pos,test,3946,POS-C026338,Cc1cccc2nnc(N3CCN(C(=O)c4cc5c(s4)CCCC5)CC3)n12,[M+H]+,483653,483655,382.16961,15,45.0,Cc1cccc2nnc(N3CCN(C(=O)c4cc5c(s4)CCCC5)CC3)n12,7 +pos,test,3947,POS-C026360,Cc1ccccc1-c1c(C(F)(F)F)oc2cc(O)ccc2c1=O,[M+H]+,156125,156127,321.07331,99,20.0,Cc1ccccc1-c1c(C(F)(F)F)oc2cc(O)ccc2c1=O,4 +pos,test,3948,POS-C026368,Cc1ccccc1-c1ccc(=O)n(CC(=O)N2CCOCC2)n1,[M+H]+,175869,175871,314.14992,15,15.0,Cc1ccccc1-c1ccc(=O)n(CC(=O)N2CCOCC2)n1,4 +pos,test,3949,POS-C026369,Cc1ccccc1-c1ccc(N2CCC(C(=O)N3c4ccccc4CC3C)CC2)nn1,[M+H]+,386315,386317,413.23359,7,20.0,Cc1ccccc1-c1nnc(N2CCC(C(=O)N3c4ccccc4CC3C)CC2)cc1,7 +pos,test,3950,POS-C026371,Cc1ccccc1-c1ccc(N2CCN(C(=O)Nc3ccccc3Cl)CC2)nn1,[M+H]+,333440,333442,408.15856,93,60.0,Cc1ccccc1-c1ccc(N2CCN(C(=O)Nc3ccccc3Cl)CC2)nn1,7 +pos,test,3951,POS-C026377,Cc1ccccc1-c1nc(C)c(CNC(=O)c2ccsc2)s1,[M+H]+,165021,165023,329.07768,9,15.0,Cc1ccccc1-c1nc(C)c(CNC(=O)c2ccsc2)s1,7 +pos,test,3952,POS-C026380,Cc1ccccc1-c1nc2sc3c(c2c(=O)o1)CCC(C)C3,[M+H]+,472498,472500,312.10528,8,45.0,Cc1ccccc1-c1nc2c(c3c(CC(C)CC3)s2)c(=O)o1,4 +pos,test,3953,POS-C026386,Cc1ccccc1-c1noc(-c2sccc2S(=O)(=O)N(C)c2ccc3c(c2)OCCO3)n1,[M+H]+,330709,330711,470.08389,42,30.0,Cc1ccccc1-c1noc(-c2c(S(=O)(=O)N(C)c3cc4c(cc3)OCCO4)ccs2)n1,4 +pos,test,3954,POS-C026404,Cc1ccccc1-n1nc2c(c1NC(=O)c1cnccn1)CSC2,[M+H]+,162856,162858,338.10701,103,60.0,Cc1ccccc1-n1nc2c(c1NC(=O)c1cnccn1)CSC2,4 +pos,test,3955,POS-C026406,Cc1ccccc1-n1ncc(C(=O)N(C)CC(C)(C)S(C)(=O)=O)c1C,[M+H]+,233316,233318,364.16894,8,20.0,Cc1ccccc1-n1ncc(C(=O)N(C)CC(C)(C)S(C)(=O)=O)c1C,7 +pos,test,3956,POS-C026421,Cc1ccccc1C(=O)N1CCCC(c2nnc(C(F)(F)F)o2)C1,[M+H]+,126164,126166,340.12674,26,20.0,Cc1ccccc1C(=O)N1CCCC(c2nnc(C(F)(F)F)o2)C1,7 +pos,test,3957,POS-C026422,Cc1ccccc1C(=O)N1CCCCC1C(=O)O,[M+H]+,70203,70205,248.12812,24,60.0,Cc1ccccc1C(=O)N1CCCCC1C(=O)O,7 +pos,test,3958,POS-C026424,Cc1ccccc1C(=O)N1CCSC(c2ccccc2C)CC1,[M+H]+,291503,291505,326.15731,7,20.0,Cc1ccccc1C(=O)N1CCSC(c2ccccc2C)CC1,4 +pos,test,3959,POS-C026426,Cc1ccccc1C(=O)NC(=S)NCCC1=CCCCC1,[M+H]+,470008,470010,303.15256,26,60.0,Cc1ccccc1C(=O)NC(=S)NCCC1=CCCCC1,7 +pos,test,3960,POS-C026429,Cc1ccccc1C(=O)NC(c1ccsc1)c1cccs1,[M+H]+,163069,163071,314.06678,8,20.0,Cc1ccccc1C(=O)NC(c1ccsc1)c1cccs1,4 +pos,test,3961,POS-C026432,Cc1ccccc1C(=O)NC1CCN(C(=O)C2COc3ccccc32)CC1,[M+H]+,337569,337571,365.18597,29,60.0,Cc1ccccc1C(=O)NC1CCN(C(=O)C2COc3ccccc32)CC1,4 +pos,test,3962,POS-C026435,Cc1ccccc1C(=O)NC1CCN(c2ncnc3nc[nH]c23)CC1,[M+H]+,474387,474389,337.17713,32,20.0,Cc1ccccc1C(=O)NC1CCN(c2c3[nH]cnc3ncn2)CC1,7 +pos,test,3963,POS-C026443,Cc1ccccc1C(=O)NCCn1nc(C)c(-c2ccccc2)c1C,[M+H]+,315607,315609,334.19139,11,30.0,Cc1ccccc1C(=O)NCCn1nc(C)c(-c2ccccc2)c1C,4 +pos,test,3964,POS-C026456,Cc1ccccc1C(=O)Nc1ccccc1Cc1nc(C2CC2)no1,[M+H]+,280098,280100,334.155,11,20.0,Cc1ccccc1C(=O)Nc1ccccc1Cc1nc(C2CC2)no1,7 +pos,test,3965,POS-C026466,Cc1ccccc1C(C(=O)O)N1CCN(c2ncccn2)CC1,[M+H]+,180873,180875,313.1659,50,60.0,Cc1ccccc1C(C(=O)O)N1CCN(c2ncccn2)CC1,4 +pos,test,3966,POS-C026469,Cc1ccccc1C(OCCN(C)C)c1ccccc1,[M+H]+,229653,229655,270.18524,21,15.0,Cc1ccccc1C(OCCN(C)C)c1ccccc1,12 +pos,test,3967,POS-C026476,Cc1ccccc1C1CC(C)N(CC(=O)O)C1,[M+H]+,74552,74554,234.14885,78,20.0,Cc1ccccc1C1CC(C)N(CC(=O)O)C1,7 +pos,test,3968,POS-C026485,Cc1ccccc1C1CCN(C(=O)c2cc(=O)c3ccccc3o2)CCS1,[M+H]+,333196,333198,380.13149,35,60.0,Cc1ccccc1C1CCN(C(=O)c2cc(=O)c3ccccc3o2)CCS1,7 +pos,test,3969,POS-C026487,Cc1ccccc1C1CCN(C(=O)c2cn(CC(=O)N(C)C)nn2)C1,[M+H]+,229257,229259,342.19245,46,20.0,Cc1ccccc1C1CCN(C(=O)c2cn(CC(=O)N(C)C)nn2)C1,7 +pos,test,3970,POS-C026507,Cc1ccccc1CC1CN(C(=O)Nc2cnn(C(F)F)c2)C1,[M+H]+,133775,133777,321.15214,21,20.0,Cc1ccccc1CC1CN(C(=O)Nc2cn(C(F)F)nc2)C1,7 +pos,test,3971,POS-C026512,Cc1ccccc1CCC(=O)NCC1CCCN1c1ccccc1,[M+H]+,321550,321552,323.21179,37,20.0,Cc1ccccc1CCC(=O)NCC1CCCN1c1ccccc1,7 +pos,test,3972,POS-C026513,Cc1ccccc1CCC(=O)NCc1ccc(-c2cnn(C)c2)nc1,[M+H]+,539492,539494,335.18664,23,20.0,Cc1ccccc1CCC(=O)NCc1ccc(-c2cnn(C)c2)nc1,6 +pos,test,3973,POS-C026520,Cc1ccccc1CN1CCC(N2CCC(n3c(=O)[nH]c4ccccc43)CC2)CC1,[M+H]+,381149,381151,405.26489,8,30.0,Cc1ccccc1CN1CCC(N2CCC(n3c(=O)[nH]c4ccccc43)CC2)CC1,7 +pos,test,3974,POS-C026523,Cc1ccccc1CNC(=O)C1(C)CCN(S(=O)(=O)c2ccc(Br)s2)CC1,[M+H]+,480111,480113,471.04062,18,30.0,Cc1ccccc1CNC(=O)C1(C)CCN(S(=O)(=O)c2ccc(Br)s2)CC1,4 +pos,test,3975,POS-C026525,Cc1ccccc1CNC(=O)c1cn(C)c(C)cc1=O,[M+H]+,134445,134447,271.1441,32,20.0,Cc1ccccc1CNC(=O)c1cn(C)c(C)cc1=O,4 +pos,test,3976,POS-C026531,Cc1ccccc1CSCCNC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1,[M+H]+,319458,319460,469.1017,15,30.0,Cc1ccccc1CSCCNC(=O)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1,4 +pos,test,3977,POS-C026535,Cc1ccccc1CSc1nccn(-c2cccc(Cl)c2)c1=O,[M+H]+,201456,201458,343.06664,13,20.0,Cc1ccccc1CSc1nccn(-c2cccc(Cl)c2)c1=O,4 +pos,test,3978,POS-C026538,Cc1ccccc1Cc1n[nH]c(SCCN2CCCC2)nc1=O,[M+H]+,470122,470124,331.15871,3,20.0,Cc1ccccc1Cc1n[nH]c(SCCN2CCCC2)nc1=O,6 +pos,test,3979,POS-C026550,Cc1ccccc1Cn1nc2c(=O)n(-c3ccc(Br)cc3)ccn2c1=O,[M+H]+,239757,239759,411.04511,3,30.0,Cc1ccccc1Cn1nc2c(=O)n(-c3ccc(Br)cc3)ccn2c1=O,3 +pos,test,3980,POS-C026552,Cc1ccccc1N1C(=O)c2cc(S(N)(=O)=O)c(Cl)cc2NC1C,[M+H]+,125750,125752,366.06737,113,20.0,Cc1ccccc1N1C(=O)c2cc(S(N)(=O)=O)c(Cl)cc2NC1C,9 +pos,test,3981,POS-C026562,Cc1ccccc1N1CCN(CCC(=O)Nc2ccc(F)cc2)CC1,[M+H]+,291960,291962,342.19762,88,20.0,Cc1ccccc1N1CCN(CCC(=O)Nc2ccc(F)cc2)CC1,7 +pos,test,3982,POS-C026573,Cc1ccccc1NC(=O)CN1CCC(c2cccs2)CC1,[M+H]+,224953,224955,315.15256,8,30.0,Cc1ccccc1NC(=O)CN1CCC(c2cccs2)CC1,8 +pos,test,3983,POS-C026577,Cc1ccccc1NC(=O)CSc1ncnc2sc(C)c(C)c12,[M+H]+,168675,168677,344.08858,4,20.0,Cc1ccccc1NC(=O)CSc1ncnc2sc(C)c(C)c12,7 +pos,test,3984,POS-C026579,Cc1ccccc1NC(=O)Cc1cccn1-c1ccc(Cl)cc1,[M+H]+,242697,242699,325.11022,83,20.0,Cc1ccccc1NC(=O)Cc1cccn1-c1ccc(Cl)cc1,7 +pos,test,3985,POS-C026608,Cc1ccccc1Nc1nc(Nc2ccccc2)nc2c1cnn2C,[M+H]+,247400,247402,331.16657,150,20.0,Cc1ccccc1Nc1c2cnn(C)c2nc(Nc2ccccc2)n1,5 +pos,test,3986,POS-C026616,Cc1ccccc1OCC(=O)N1CCC(Oc2cccnn2)CC1,[M+H]+,221379,221381,328.16557,132,20.0,Cc1ccccc1OCC(=O)N1CCC(Oc2cccnn2)CC1,7 +pos,test,3987,POS-C026621,Cc1ccccc1OCC(=O)N1CCCN(C2CCSCC2)CC1,[M+H]+,481030,481032,349.19442,25,60.0,Cc1ccccc1OCC(=O)N1CCCN(C2CCSCC2)CC1,4 +pos,test,3988,POS-C026626,Cc1ccccc1OCC(=O)NC1CC(=O)N(c2ccc(F)cc2)C1,[M+H]+,248799,248801,343.14525,37,20.0,Cc1ccccc1OCC(=O)NC1CC(=O)N(c2ccc(F)cc2)C1,4 +pos,test,3989,POS-C026640,Cc1ccccc1OCC(=O)NCc1nccnc1-c1ccsc1,[M+H]+,207251,207253,340.11142,33,30.0,Cc1ccccc1OCC(=O)NCc1nccnc1-c1ccsc1,7 +pos,test,3990,POS-C026653,Cc1ccccc1OCc1nnc(SCC(N)=O)n1-c1ccccc1,[M+H]+,211568,211570,355.12232,34,30.0,Cc1ccccc1OCc1nnc(SCC(N)=O)n1-c1ccccc1,4 +pos,test,3991,POS-C026656,Cc1ccccc1S(=O)(=O)NC(=O)C1CCN(C)C(=O)C1,[M+H]+,71782,71784,311.106,19,30.0,Cc1ccccc1S(=O)(=O)NC(=O)C1CCN(C)C(=O)C1,7 +pos,test,3992,POS-C026658,Cc1ccccc1S(=O)(=O)Nc1nc2nc3ccccc3n2cc1C#N,[M+H]+,199378,199380,364.08627,60,20.0,Cc1ccccc1S(=O)(=O)Nc1nc2nc3ccccc3n2cc1C#N,4 +pos,test,3993,POS-C026659,Cc1cccn(CC(=O)O)c1=O,[M+H]+,439132,439134,168.06552,38,20.0,Cc1cccn(CC(=O)O)c1=O,4 +pos,test,3994,POS-C026662,Cc1cccn2c(=O)c(C(=O)O)cnc12,[M+H]+,8509,8511,205.06077,21,45.0,Cc1cccn2c(=O)c(C(=O)O)cnc12,4 +pos,test,3995,POS-C026665,Cc1cccn2c(=O)nc(SCC(=O)NC3CCCCC3)nc12,[M+H]+,143490,143492,333.13797,11,15.0,Cc1cccn2c(=O)nc(SCC(=O)NC3CCCCC3)nc12,4 +pos,test,3996,POS-C026667,Cc1cccn2c(CC(=O)NCC3(c4ccc(F)cc4)CC3)cnc12,[M+H]+,281833,281835,338.16632,150,20.0,Cc1cccn2c(CC(=O)NCC3(c4ccc(F)cc4)CC3)cnc12,7 +pos,test,3997,POS-C026672,Cc1cccn2cc(C(=O)NCc3cc(F)cc(F)c3)nc12,[M+H]+,461251,461253,302.10994,40,30.0,Cc1cccn2cc(C(=O)NCc3cc(F)cc(F)c3)nc12,15 +pos,test,3998,POS-C026677,Cc1cccnc1-c1noc(CC2CCCc3ccccc32)n1,[M+H]+,479063,479065,306.16009,34,60.0,Cc1c(-c2noc(CC3CCCc4ccccc43)n2)nccc1,7 +pos,test,3999,POS-C026690,Cc1cccnc1OC1CCN(S(=O)(=O)c2c3c(nn2C)CCCC3)CC1,[M+H]+,269308,269310,391.17984,31,30.0,Cc1c(OC2CCN(S(=O)(=O)c3c4CCCCc4nn3C)CC2)nccc1,7 +pos,test,4000,POS-C026701,Cc1cccnc1OCC1CCN(S(=O)(=O)N(C)C)CC1,[M+H]+,78676,78678,314.15329,67,20.0,Cc1cccnc1OCC1CCN(S(=O)(=O)N(C)C)CC1,4 +pos,test,4001,POS-C026716,Cc1ccn(-c2ccc(N3CCN(c4nnc(C5CC5)s4)CC3)nn2)n1,[M+H]+,181828,181830,369.16044,17,20.0,Cc1nn(-c2nnc(N3CCN(c4nnc(C5CC5)s4)CC3)cc2)cc1,4 +pos,test,4002,POS-C026717,Cc1ccn(-c2cccc(C(=O)O)c2)n1,[M+H]+,503886,503888,203.0815,56,60.0,Cc1nn(-c2cccc(C(=O)O)c2)cc1,7 +pos,test,4003,POS-C026720,Cc1ccn(-c2ccccc2NC(=O)N2CCN(C(=O)C(C)O)CC2)n1,[M+H]+,229503,229505,358.18737,150,20.0,Cc1nn(-c2ccccc2NC(=O)N2CCN(C(=O)C(C)O)CC2)cc1,4 +pos,test,4004,POS-C026729,Cc1ccn(CC(C)C(=O)O)n1,[M+H]+,558388,558390,169.09715,36,60.0,Cc1nn(CC(C)C(=O)O)cc1,7 +pos,test,4005,POS-C026732,Cc1ccn(S(=O)(=O)c2ccc(C3CCCCC3)cc2)n1,[M+H]+,142404,142406,305.13182,16,20.0,Cc1ccn(S(=O)(=O)c2ccc(C3CCCCC3)cc2)n1,7 +pos,test,4006,POS-C026734,Cc1ccn2c(=O)c(C(=O)NCCCOC(C)C)c(O)nc2c1,[M+H]+,463762,463764,320.16048,32,30.0,Cc1ccn2c(=O)c(C(=O)NCCCOC(C)C)c(O)nc2c1,7 +pos,test,4007,POS-C026749,Cc1ccn2c(NC(=O)c3cc(F)ccc3Cl)nnc2c1,[M+H]+,55210,55212,305.05999,13,15.0,Cc1cc2nnc(NC(=O)c3c(Cl)ccc(F)c3)n2cc1,7 +pos,test,4008,POS-C026751,Cc1ccn2cc(-c3cccc(NC(=O)Nc4ccccc4)c3)nc2c1,[M+H]+,305641,305643,343.15534,19,60.0,Cc1ccn2cc(-c3cccc(NC(=O)Nc4ccccc4)c3)nc2c1,7 +pos,test,4009,POS-C026753,Cc1ccn2cc(C(=O)N3CCN(c4cccc(C)c4C)CC3)nc2c1,[M+H]+,318156,318158,349.20229,28,60.0,Cc1ccn2cc(C(=O)N3CCN(c4cccc(C)c4C)CC3)nc2c1,7 +pos,test,4010,POS-C026768,Cc1ccnc(C(=O)N2CCC(C3CC3)C2c2n[nH]c(=O)n2C)n1,[M+H]+,144338,144340,329.17205,37,30.0,Cc1nc(C(=O)N2CCC(C3CC3)C2c2n[nH]c(=O)n2C)ncc1,4 +pos,test,4011,POS-C026781,Cc1ccnc(N2CC3CN(c4cc(C)nc5ncnn45)CC3C2)n1,[M+H]+,181786,181788,337.18837,60,20.0,Cc1ccnc(N2CC3CN(c4cc(C)nc5ncnn45)CC3C2)n1,4 +pos,test,4012,POS-C026793,Cc1ccnc(N2CCN(c3nc(C(C)C)c(F)c(=O)[nH]3)CC2)n1,[M+H]+,145210,145212,333.18336,8,20.0,Cc1ccnc(N2CCN(c3nc(C(C)C)c(F)c(=O)[nH]3)CC2)n1,7 +pos,test,4013,POS-C026794,Cc1ccnc(N2CCN(c3nccn4nc(C5CC5)cc34)CC2)n1,[M+H]+,222514,222516,336.19312,146,20.0,Cc1ccnc(N2CCN(c3nccn4nc(C5CC5)cc34)CC2)n1,7 +pos,test,4014,POS-C026798,Cc1ccnc(NC(=O)CC2CSc3nccc(=O)n32)c1,[M+H]+,61961,61963,303.09102,100,20.0,Cc1ccnc(NC(=O)CC2CSc3nccc(=O)n32)c1,7 +pos,test,4015,POS-C026806,Cc1ccnc(NC(=O)c2sc3nc(-c4ccccc4)cn3c2C)c1,[M+H]+,532845,532847,349.11176,150,20.0,Cc1ccnc(NC(=O)c2sc3nc(-c4ccccc4)cn3c2C)c1,7 +pos,test,4016,POS-C026807,Cc1ccnc(NC(=S)NC(=O)c2cc(I)ccc2Cl)c1,[M+H]+,508832,508834,431.94288,22,60.0,Cc1ccnc(NC(=S)NC(=O)c2cc(I)ccc2Cl)c1,7 +pos,test,4017,POS-C026808,Cc1ccnc(NC(=S)NC(=O)c2ccc(-c3ccccc3)cc2)c1,[M+H]+,481585,481587,348.11651,21,60.0,Cc1ccnc(NC(=S)NC(=O)c2ccc(-c3ccccc3)cc2)c1,7 +pos,test,4018,POS-C026809,Cc1ccnc(NC(c2ccccc2[N+](=O)[O-])c2ccc3ccc(C)nc3c2O)c1,[M+H]+,349359,349361,401.16082,26,15.0,Cc1cc(NC(c2ccccc2[N+](=O)[O-])c2ccc3ccc(C)nc3c2O)ncc1,7 +pos,test,4019,POS-C026815,Cc1ccnc(OCC23CCCC2CN(S(=O)(=O)c2cnn(C)c2)C3)n1,[M+H]+,191519,191521,378.15944,74,20.0,Cc1nc(OCC23CCCC2CN(S(=O)(=O)c2cn(C)nc2)C3)ncc1,7 +pos,test,4020,POS-C026824,Cc1ccnc2ccc(C(=O)NC3(c4nn[nH]n4)CCCC3)cc12,[M+H]+,173187,173189,323.16148,47,20.0,Cc1c2cc(C(=O)NC3(c4n[nH]nn4)CCCC3)ccc2ncc1,7 +pos,test,4021,POS-C026827,Cc1ccncc1C(=O)N1CCC(n2cnc3ccccc3c2=O)CC1,[M+H]+,283051,283053,349.1659,7,20.0,Cc1c(C(=O)N2CCC(n3cnc4ccccc4c3=O)CC2)cncc1,7 +pos,test,4022,POS-C026830,Cc1ccncc1N1CCN(C(=O)c2cc(Cl)ccc2F)CC1,[M+H]+,166061,166063,334.11169,69,20.0,Cc1c(N2CCN(C(=O)c3c(F)ccc(Cl)c3)CC2)cncc1,7 +pos,test,4023,POS-C026834,Cc1ccncc1NC(=O)C(C)c1cccc(C#N)c1,[M+H]+,123899,123901,266.12879,14,20.0,Cc1c(NC(=O)C(C)c2cccc(C#N)c2)cncc1,7 +pos,test,4024,POS-C026843,Cc1ccnn1-c1ccc(C(=O)O)cc1,[M+H]+,503924,503926,203.0815,110,20.0,Cc1ccnn1-c1ccc(C(=O)O)cc1,7 +pos,test,4025,POS-C026872,Cc1ccsc1CCC(=O)NC1CCN(C2CCOCC2)C1,[M+H]+,195580,195582,323.17877,18,20.0,Cc1ccsc1CCC(=O)NC1CCN(C2CCOCC2)C1,7 +pos,test,4026,POS-C026875,Cc1ccsc1CNC(=O)NCC1CCOCC1,[M+H]+,51012,51014,269.13182,61,20.0,Cc1c(CNC(=O)NCC2CCOCC2)scc1,4 +pos,test,4027,POS-C026876,Cc1ccsc1CNCCCSc1nnnn1-c1ccccc1,[M+H]+,140529,140531,346.11546,35,20.0,Cc1ccsc1CNCCCSc1nnnn1-c1ccccc1,7 +pos,test,4028,POS-C026877,Cc1ccsc1CNCCc1ccc(S(N)(=O)=O)cc1,[M+H]+,71528,71530,311.08825,35,20.0,Cc1ccsc1CNCCc1ccc(S(N)(=O)=O)cc1,4 +pos,test,4029,POS-C026881,Cc1cn(-c2c(F)cccc2F)nc1C(=O)N1CCOCC12CCOC2,[M+H]+,212827,212829,364.14672,8,20.0,Cc1cn(-c2c(F)cccc2F)nc1C(=O)N1CCOCC12CCOC2,7 +pos,test,4030,POS-C026889,Cc1cn(-c2ccccc2)nc1NC(=O)C1OC(C)CC1C,[M+H]+,183058,183060,300.17065,150,20.0,Cc1cn(-c2ccccc2)nc1NC(=O)C1OC(C)CC1C,7 +pos,test,4031,POS-C026892,Cc1cn(C(C)(C)C(=O)O)nc1C(F)(F)F,[M+H]+,439986,439988,237.08454,41,20.0,Cc1cn(C(C)(C)C(=O)O)nc1C(F)(F)F,4 +pos,test,4032,POS-C026898,Cc1cn(CCN2CCN(c3ccccc3-c3cc(C#N)cc(C(=O)NCCCN4CCCC4)c3)CC2)c2ccccc12,[M+H]+,415993,415995,575.34929,40,60.0,Cc1cn(CCN2CCN(c3ccccc3-c3cc(C(=O)NCCCN4CCCC4)cc(C#N)c3)CC2)c2ccccc12,3 +pos,test,4033,POS-C026924,Cc1cn2nc(C(=O)Nc3nc(-c4ccccc4)cs3)ccc2n1,[M+H]+,158219,158221,336.09136,71,45.0,Cc1cn2nc(C(=O)Nc3nc(-c4ccccc4)cs3)ccc2n1,7 +pos,test,4034,POS-C026935,Cc1cn2nc(OCC3CCN(c4nccc(C#N)n4)CC3)ccc2n1,[M+H]+,529877,529879,350.17238,67,20.0,Cc1cn2nc(OCC3CCN(c4nccc(C#N)n4)CC3)ccc2n1,7 +pos,test,4035,POS-C026938,Cc1cn2nncc2c(=O)n1CC1CC(=O)N(Cc2ccccc2)C1,[M+H]+,215117,215119,338.16115,11,20.0,Cc1cn2nncc2c(=O)n1CC1CC(=O)N(Cc2ccccc2)C1,4 +pos,test,4036,POS-C026939,Cc1cn[nH]c1C(=O)N1CCN(C(=O)c2[nH]ncc2C)[C@@H]2CCCC[C@H]21,[M+H]+,232467,232469,357.20335,116,20.0,Cc1c(C(=O)N2CCN(C(=O)c3c(C)cn[nH]3)[C@@H]3CCCC[C@H]32)[nH]nc1,7 +pos,test,4037,POS-C026940,Cc1cn[nH]c1C(=O)N1CCOCC1CC(=O)O,[M+H]+,16550,16552,254.11353,39,60.0,Cc1c(C(=O)N2CCOCC2CC(=O)O)[nH]nc1,4 +pos,test,4038,POS-C026955,Cc1cnc(C(=O)N2CCC(COc3ncccn3)CC2)cn1,[M+H]+,140067,140069,314.16115,23,20.0,Cc1cnc(C(=O)N2CCC(COc3ncccn3)CC2)cn1,7 +pos,test,4039,POS-C026965,Cc1cnc(C(=O)Nc2cccc(-c3nc(C)c(C)[nH]3)c2)cn1,[M+H]+,523086,523088,308.15059,110,20.0,Cc1cnc(C(=O)Nc2cccc(-c3nc(C)c(C)[nH]3)c2)cn1,7 +pos,test,4040,POS-C026970,Cc1cnc(C2=NC(C)(C(C)C)C(=O)N2)c(C(=O)O)c1,[M+H]+,68991,68993,276.13427,139,20.0,Cc1cc(C(=O)O)c(C2=NC(C)(C(C)C)C(=O)N2)nc1,7 +pos,test,4041,POS-C026971,Cc1cnc(C2CCN(C(=O)c3ccn(C(C)C)n3)CC2)s1,[M+H]+,149633,149635,319.15871,19,60.0,Cc1cnc(C2CCN(C(=O)c3nn(C(C)C)cc3)CC2)s1,4 +pos,test,4042,POS-C026976,Cc1cnc(Cl)nc1-c1ccc(N(Cc2ccc(CNC(=O)C(F)F)cc2)C(=O)c2ccc(O)cc2O)cc1,[M+H]+,497334,497336,553.14487,10,15.0,Cc1cnc(Cl)nc1-c1ccc(N(Cc2ccc(CNC(=O)C(F)F)cc2)C(=O)c2c(O)cc(O)cc2)cc1,6 +pos,test,4043,POS-C026992,Cc1cnc(N(C)C2CCCN(c3nc(C(C)C)ns3)C2)nc1,[M+H]+,153132,153134,333.18559,74,20.0,Cc1cnc(N(C)C2CCCN(c3nc(C(C)C)ns3)C2)nc1,7 +pos,test,4044,POS-C026994,Cc1cnc(N(C)C2CCCN(c3ncccc3C#N)C2)nc1,[M+H]+,181546,181548,309.18222,18,20.0,Cc1cnc(N(C)C2CCCN(c3ncccc3C#N)C2)nc1,7 +pos,test,4045,POS-C026995,Cc1cnc(N(C)C2CCCN(c3ncnc4c3ccn4C)C2)nc1,[M+H]+,531133,531135,338.20877,34,20.0,Cc1cnc(N(C)C2CCCN(c3ncnc4c3ccn4C)C2)nc1,7 +pos,test,4046,POS-C027011,Cc1cnc(NC(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCCC2)s1,[M+H]+,188764,188766,395.12061,51,20.0,Cc1cnc(NC(=O)c2c(N3CCCC3)ccc(S(=O)(=O)N(C)C)c2)s1,4 +pos,test,4047,POS-C027031,Cc1cnc(OCC23CCCC2CN(C(=O)C2CCCCO2)C3)nc1,[M+H]+,536457,536459,346.21252,20,30.0,Cc1cnc(OCC23CCCC2CN(C(=O)C2CCCCO2)C3)nc1,7 +pos,test,4048,POS-C027038,Cc1cnc(OCC23CCCC2CN(C(=O)c2nn(C)c4ccccc24)C3)nc1,[M+H]+,340019,340021,392.2081,9,30.0,Cc1cnc(OCC23CCCC2CN(C(=O)c2nn(C)c4ccccc24)C3)nc1,7 +pos,test,4049,POS-C027053,Cc1cnc(OCC2CCCN(c3cnc4ccccc4n3)C2)nc1,[M+H]+,257031,257033,336.18189,16,20.0,Cc1cnc(OCC2CCCN(c3cnc4ccccc4n3)C2)nc1,7 +pos,test,4050,POS-C027062,Cc1cnc2c(c1N1CCC(C(N)=O)CC1)c(=O)n(C)c(=O)n2C,[M+H]+,146790,146792,332.17172,17,20.0,Cc1cnc2c(c1N1CCC(C(N)=O)CC1)c(=O)n(C)c(=O)n2C,7 +pos,test,4051,POS-C027075,Cc1cnc2n(c1=O)C(CC(=O)NCC1CCCO1)CS2,[M+H]+,73774,73776,310.12199,41,30.0,Cc1cnc2n(c1=O)C(CC(=O)NCC1CCCO1)CS2,7 +pos,test,4052,POS-C027090,Cc1cncc(N2C3CCC2CC(n2cc(Br)cn2)C3)n1,[M+H]+,98097,98099,348.08183,12,20.0,Cc1cncc(N2C3CCC2CC(n2cc(Br)cn2)C3)n1,7 +pos,test,4053,POS-C027092,Cc1cnccc1CCNC(=O)N1CCOC(c2ccco2)C1,[M+H]+,183268,183270,316.16557,16,20.0,Cc1c(CCNC(=O)N2CCOC(c3ccco3)C2)ccnc1,7 +pos,test,4054,POS-C027100,Cc1cnccc1OCC1CCN(C(=O)OC(C)(C)C)CC1,[M+H]+,526768,526770,307.20162,15,20.0,Cc1cnccc1OCC1CCN(C(=O)OC(C)(C)C)CC1,7 +pos,test,4055,POS-C027103,Cc1cnccc1OCC1CCN(CC2CCCOC2)CC1,[M+H]+,236697,236699,305.22235,15,45.0,Cc1cnccc1OCC1CCN(CC2CCCOC2)CC1,7 +pos,test,4056,POS-C027107,Cc1cnccc1OCC1CCN(c2nc(C3CC3)ns2)CC1,[M+H]+,470088,470090,331.15871,10,15.0,Cc1cnccc1OCC1CCN(c2nc(C3CC3)ns2)CC1,7 +pos,test,4057,POS-C027112,Cc1cncn1C1CCN(C(=O)c2cn(CCCC#N)c3ccccc23)CC1,[M+H]+,339915,339917,376.21319,41,60.0,Cc1cncn1C1CCN(C(=O)c2cn(CCCC#N)c3ccccc23)CC1,7 +pos,test,4058,POS-C027126,Cc1cnn(-c2cc(NC3CCCc4ccccc43)ncn2)c1,[M+H]+,214402,214404,306.17132,103,20.0,Cc1cnn(-c2cc(NC3CCCc4ccccc43)ncn2)c1,7 +pos,test,4059,POS-C027136,Cc1cnn(C)c1C(=O)O,[M+H]+,430535,430537,141.06585,63,20.0,Cc1c(C(=O)O)n(C)nc1,7 +pos,test,4060,POS-C027140,Cc1cnn(C)c1S(=O)(=O)NC(C)c1cc(F)c(Cl)cc1Cl,[M+H]+,507321,507323,366.02406,45,20.0,Cc1c(S(=O)(=O)NC(C)c2cc(F)c(Cl)cc2Cl)n(C)nc1,4 +pos,test,4061,POS-C027149,Cc1cnn(C2CC3CCC(C2)N3C(=O)CCC(F)(F)F)c1,[M+H]+,105500,105502,316.16312,15,60.0,Cc1cnn(C2CC3CCC(C2)N3C(=O)CCC(F)(F)F)c1,7 +pos,test,4062,POS-C027159,Cc1cnn(C2CC3CCC(C2)N3Cc2csc(C)n2)c1,[M+H]+,520638,520640,303.16379,17,60.0,Cc1cnn(C2CC3CCC(C2)N3Cc2csc(C)n2)c1,7 +pos,test,4063,POS-C027169,Cc1cnn(CC(=O)NCc2ccncc2O[C@H]2CCNC2)c1,[M+H]+,146480,146482,316.1768,35,60.0,Cc1cn(CC(=O)NCc2c(O[C@H]3CCNC3)cncc2)nc1,7 +pos,test,4064,POS-C027175,Cc1cnn(CC2CN(C(=O)Nc3ccccc3Cl)C2)c1,[M+H]+,95322,95324,305.11636,30,45.0,Cc1cnn(CC2CN(C(=O)Nc3ccccc3Cl)C2)c1,4 +pos,test,4065,POS-C027184,Cc1cnn(CC2CN(Cc3cccc(Br)c3)C2)c1,[M+H]+,98044,98046,320.07569,18,45.0,Cc1cnn(CC2CN(Cc3cccc(Br)c3)C2)c1,7 +pos,test,4066,POS-C027186,Cc1cnn(CC2CN(S(=O)(=O)c3c(C)nn(C)c3C)C2)c1,[M+H]+,77226,77228,324.14887,95,20.0,Cc1cnn(CC2CN(S(=O)(=O)c3c(C)nn(C)c3C)C2)c1,7 +pos,test,4067,POS-C027196,Cc1cnn2cc(NS(=O)(=O)c3cccnc3)cnc12,[M+H]+,22860,22862,290.07062,82,20.0,Cc1c2ncc(NS(=O)(=O)c3cnccc3)cn2nc1,4 +pos,test,4068,POS-C027203,Cc1coc(NC(=O)c2sc3nc4c(c(C(F)(F)F)c3c2N)CCC4)n1,[M+H]+,119066,119068,383.07841,10,30.0,Cc1coc(NC(=O)c2c(N)c3c(C(F)(F)F)c4c(CCC4)nc3s2)n1,4 +pos,test,4069,POS-C027205,Cc1coc2c1c(C)cc1oc(=O)c(CC(=O)NC3(C)CCS(=O)(=O)C3)c(C)c12,[M+H]+,316723,316725,418.13188,68,20.0,Cc1coc2c3c(C)c(CC(=O)NC4(C)CCS(=O)(=O)C4)c(=O)oc3cc(C)c12,4 +pos,test,4070,POS-C027218,Cc1csc(-c2ccc(C(=O)O)cc2)n1,[M+H]+,20907,20909,220.04268,117,20.0,Cc1csc(-c2ccc(C(=O)O)cc2)n1,7 +pos,test,4071,POS-C027220,Cc1csc(-c2ccc(CNC(=O)c3cc(F)cc(F)c3)cc2)n1,[M+H]+,200006,200008,345.08677,12,20.0,Cc1csc(-c2ccc(CNC(=O)c3cc(F)cc(F)c3)cc2)n1,7 +pos,test,4072,POS-C027223,Cc1csc(-c2ccc(N3CCN(C(=O)c4nn(C)c5ccccc45)CC3)nc2)n1,[M+H]+,334805,334807,419.16486,43,20.0,Cc1csc(-c2ccc(N3CCN(C(=O)c4nn(C)c5ccccc45)CC3)nc2)n1,7 +pos,test,4073,POS-C027225,Cc1csc(-c2ccc(S(=O)(=O)NC3(C)CC3)cc2)n1,[M+H]+,66432,66434,309.0726,27,45.0,Cc1csc(-c2ccc(S(=O)(=O)NC3(C)CC3)cc2)n1,7 +pos,test,4074,POS-C027234,Cc1csc(C(=O)N2CCC(COc3ccc(C4CC4)nn3)C2)c1,[M+H]+,220912,220914,344.14272,11,20.0,Cc1csc(C(=O)N2CCC(COc3ccc(C4CC4)nn3)C2)c1,7 +pos,test,4075,POS-C027235,Cc1csc(C(=O)N2CCC(Nc3cc(C)ncn3)CC2)c1,[M+H]+,519849,519851,317.14306,40,45.0,Cc1csc(C(=O)N2CCC(Nc3cc(C)ncn3)CC2)c1,7 +pos,test,4076,POS-C027237,Cc1csc(C(=O)N2CCC3(CC2)OC(=O)c2ccccc23)c1,[M+H]+,208250,208252,328.10019,63,20.0,Cc1csc(C(=O)N2CCC3(CC2)OC(=O)c2ccccc23)c1,4 +pos,test,4077,POS-C027241,Cc1csc(C(=O)NCC(O)c2cn(C)c3ccccc23)c1,[M+H]+,523774,523776,315.11617,7,20.0,Cc1csc(C(=O)NCC(O)c2cn(C)c3ccccc23)c1,3 +pos,test,4078,POS-C027276,Cc1csc(N2CCCC(C(=O)O)C2)n1,[M+H]+,4404,4406,227.08487,150,60.0,Cc1csc(N2CCCC(C(=O)O)C2)n1,7 +pos,test,4079,POS-C027279,Cc1csc(NC(=O)C2=C(O)c3sc(Cl)cc3S(=O)(=O)N2C)n1,[M+H]+,21648,21650,391.95947,22,30.0,Cc1csc(NC(=O)C2=C(O)c3c(cc(Cl)s3)S(=O)(=O)N2C)n1,4 +pos,test,4080,POS-C027290,Cc1csc(NC(C)C(=O)O)n1,[M+H]+,501110,501112,187.05357,17,20.0,Cc1csc(NC(C)C(=O)O)n1,4 +pos,test,4081,POS-C027292,Cc1csc(Nc2ccc(NC(=O)c3ccn(C)n3)cc2)n1,[M+H]+,513086,513088,314.10701,16,30.0,Cc1csc(Nc2ccc(NC(=O)c3nn(C)cc3)cc2)n1,7 +pos,test,4082,POS-C027294,Cc1csc(SCC(=O)Nc2ccc3ccccc3c2)n1,[M+H]+,121367,121369,315.06203,12,15.0,Cc1csc(SCC(=O)Nc2ccc3ccccc3c2)n1,7 +pos,test,4083,POS-C027310,Cc1csc2ncnc(N3Cc4c(N)nn(C)c4C3)c12,[M+H]+,42606,42608,287.10734,95,20.0,Cc1csc2ncnc(N3Cc4c(C3)n(C)nc4N)c12,7 +pos,test,4084,POS-C027318,Cc1n[nH]c(C)c1C(=O)N1CCCC(Oc2cnccn2)C1,[M+H]+,103887,103889,302.16115,36,60.0,Cc1n[nH]c(C)c1C(=O)N1CCCC(Oc2cnccn2)C1,4 +pos,test,4085,POS-C027323,Cc1n[nH]c(C)c1C(C)CC(=O)N1CCc2c(F)ccc(F)c2C1,[M+H]+,220281,220283,334.17255,9,20.0,Cc1n[nH]c(C)c1C(C)CC(=O)N1CCc2c(F)ccc(F)c2C1,7 +pos,test,4086,POS-C027332,Cc1n[nH]c(C)c1CC(=O)N1CCCCC1CC(=O)O,[M+H]+,76820,76822,280.16557,34,30.0,Cc1n[nH]c(C)c1CC(=O)N1CCCCC1CC(=O)O,7 +pos,test,4087,POS-C027337,Cc1n[nH]c(C)c1CC(=O)N1Cc2ccccc2OC(C)C1,[M+H]+,183044,183046,300.17065,52,60.0,Cc1n[nH]c(C)c1CC(=O)N1Cc2ccccc2OC(C)C1,7 +pos,test,4088,POS-C027366,Cc1n[nH]c(C)c1S(=O)(=O)N1CCOc2ccc(Cl)cc21,[M+H]+,507336,507338,328.05172,31,60.0,Cc1n[nH]c(C)c1S(=O)(=O)N1CCOc2c1cc(Cl)cc2,4 +pos,test,4089,POS-C027369,Cc1n[nH]c(C)c1S(=O)(=O)NCc1cc(C(=O)O)c(C)o1,[M+H]+,27934,27936,314.08052,37,20.0,Cc1n[nH]c(C)c1S(=O)(=O)NCc1cc(C(=O)O)c(C)o1,4 +pos,test,4090,POS-C027371,Cc1n[nH]c(SCC(=O)Nc2ccc(Cl)cn2)nc1=O,[M+H]+,503486,503488,312.03165,14,15.0,Cc1n[nH]c(SCC(=O)Nc2ccc(Cl)cn2)nc1=O,7 +pos,test,4091,POS-C027385,Cc1nc(-c2cc(S(=O)(=O)N3CCC(C(=O)N4CCc5ccccc54)CC3)c(C)s2)no1,[M+H]+,338328,338330,473.13117,61,20.0,Cc1nc(-c2cc(S(=O)(=O)N3CCC(C(=O)N4CCc5ccccc54)CC3)c(C)s2)no1,4 +pos,test,4092,POS-C027388,Cc1nc(-c2cc(S(=O)(=O)NC(C)Cc3ccco3)c(C)s2)sc1C,[M+H]+,180311,180313,397.07088,46,20.0,Cc1nc(-c2cc(S(=O)(=O)NC(C)Cc3ccco3)c(C)s2)sc1C,7 +pos,test,4093,POS-C027389,Cc1nc(-c2cc(S(=O)(=O)NCC(=O)NC3CCCC3)c(C)s2)no1,[M+H]+,106883,106885,385.09987,19,20.0,Cc1nc(-c2cc(S(=O)(=O)NCC(=O)NC3CCCC3)c(C)s2)no1,4 +pos,test,4094,POS-C027391,Cc1nc(-c2cc(S(=O)(=O)NCc3ccc(Br)cc3)c(C)s2)cs1,[M+H]+,122343,122345,442.95518,11,20.0,Cc1nc(-c2cc(S(=O)(=O)NCc3ccc(Br)cc3)c(C)s2)cs1,7 +pos,test,4095,POS-C027399,Cc1nc(-c2ccc(C(=O)NC3CCCCC3)cc2)cs1,[M+H]+,469155,469157,301.13691,35,20.0,Cc1nc(-c2ccc(C(=O)NC3CCCCC3)cc2)cs1,4 +pos,test,4096,POS-C027407,Cc1nc(-c2ccc(NC(=O)C3CC=CCC3C(=O)O)cc2)cs1,[M+H]+,210579,210581,343.11109,57,60.0,Cc1nc(-c2ccc(NC(=O)C3CC=CCC3C(=O)O)cc2)cs1,7 +pos,test,4097,POS-C027412,Cc1nc(-c2ccc(S(=O)(=O)N3CC(N4CCCC4)C3)cc2)co1,[M+H]+,183808,183810,348.13764,18,20.0,Cc1nc(-c2ccc(S(=O)(=O)N3CC(N4CCCC4)C3)cc2)co1,7 +pos,test,4098,POS-C027418,Cc1nc(-c2ccc3c(c2)CCN3C(=O)c2ccc(F)cc2)cs1,[M+H]+,532600,532602,339.09619,20,60.0,Cc1nc(-c2ccc3c(c2)CCN3C(=O)c2ccc(F)cc2)cs1,7 +pos,test,4099,POS-C027428,Cc1nc(-c2cccc(NC(=O)c3ccc(-n4ccnc4)cc3)c2)n[nH]1,[M+H]+,242204,242206,345.14583,142,45.0,Cc1nc(-c2cc(NC(=O)c3ccc(-n4ccnc4)cc3)ccc2)n[nH]1,4 +pos,test,4100,POS-C027430,Cc1nc(-c2cccc(NC(=O)c3ccc(C(=O)O)s3)c2)n[nH]1,[M+H]+,84378,84380,329.07029,6,20.0,Cc1nc(-c2cc(NC(=O)c3ccc(C(=O)O)s3)ccc2)n[nH]1,7 +pos,test,4101,POS-C027443,Cc1nc(-c2ccccc2)oc1C(=O)O,[M+H]+,21297,21299,204.06552,15,20.0,Cc1c(C(=O)O)oc(-c2ccccc2)n1,7 +pos,test,4102,POS-C027452,Cc1nc(-c2ccccc2)sc1CNC(=O)c1cccc(Br)c1,[M+H]+,527344,527346,387.01612,15,20.0,Cc1nc(-c2ccccc2)sc1CNC(=O)c1cccc(Br)c1,7 +pos,test,4103,POS-C027454,Cc1nc(-c2ccccc2Cl)sc1CNC(=O)Cn1cncn1,[M+H]+,87151,87153,348.06804,30,30.0,Cc1c(CNC(=O)Cn2cncn2)sc(-c2ccccc2Cl)n1,15 +pos,test,4104,POS-C027482,Cc1nc(-c2cnc(-c3ccc(Br)cc3F)[nH]2)n(C(C)C)n1,[M+H]+,512846,512848,364.05676,25,20.0,Cc1nc(-c2cnc(-c3ccc(Br)cc3F)[nH]2)n(C(C)C)n1,7 +pos,test,4105,POS-C027485,Cc1nc(-c2cnn(C)c2)nc2c1[nH]c1ncc(-c3ccc(N4CCN(C)CC4)cc3)cc12,[M+H]+,377657,377659,439.23532,14,45.0,Cc1c2[nH]c3c(cc(-c4ccc(N5CCN(C)CC5)cc4)cn3)c2nc(-c2cn(C)nc2)n1,4 +pos,test,4106,POS-C027488,Cc1nc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1cccc(N2CCC(S(C)(=O)=O)CC2)c1,[M+H]+,550310,550312,563.16829,17,60.0,Cc1nc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1cc(N2CCC(S(C)(=O)=O)CC2)ccc1,7 +pos,test,4107,POS-C027493,Cc1nc(-c2nn(CCN3CCCCC3)c3ccccc23)no1,[M+H]+,184443,184445,312.18189,8,20.0,Cc1nc(-c2nn(CCN3CCCCC3)c3ccccc23)no1,7 +pos,test,4108,POS-C027508,Cc1nc(-n2cccc2)sc1C(=O)N[C@@H](CCCNC(N)=O)C(=O)O,[M+H]+,104250,104252,366.12305,63,20.0,Cc1c(C(=O)N[C@@H](CCCNC(N)=O)C(=O)O)sc(-n2cccc2)n1,4 +pos,test,4109,POS-C027519,Cc1nc(C#Cc2ccnc(Cl)c2)c(C)n1-c1ccc(F)cc1,[M+H]+,198737,198739,326.08548,150,20.0,Cc1nc(C#Cc2cc(Cl)ncc2)c(C)n1-c1ccc(F)cc1,5 +pos,test,4110,POS-C027526,Cc1nc(C(=O)N2CC(OCc3cccc4ccccc34)C2)co1,[M+H]+,246231,246233,323.13902,25,15.0,Cc1nc(C(=O)N2CC(OCc3cccc4ccccc34)C2)co1,7 +pos,test,4111,POS-C027533,Cc1nc(C(=O)N2CCC3CN(c4ccccn4)CC32)cs1,[M+H]+,518171,518173,315.12741,38,45.0,Cc1nc(C(=O)N2CCC3CN(c4ccccn4)CC32)cs1,7 +pos,test,4112,POS-C027536,Cc1nc(C(=O)N2CCCc3cc(F)ccc32)nc(N2CC[C@@H](N)C2)c1C,[M+H]+,292073,292075,370.20376,47,20.0,Cc1c(C)c(N2CC[C@@H](N)C2)nc(C(=O)N2CCCc3c2ccc(F)c3)n1,7 +pos,test,4113,POS-C027537,Cc1nc(C(=O)N2CCN(Cc3ccc(C)c(C)c3)CC2)c(C)o1,[M+H]+,266939,266941,328.20195,14,20.0,Cc1nc(C(=O)N2CCN(Cc3ccc(C)c(C)c3)CC2)c(C)o1,4 +pos,test,4114,POS-C027544,Cc1nc(C(=O)N2c3ccccc3CC2C)cc(C(F)(F)F)n1,[M+H]+,120417,120419,322.11617,9,20.0,Cc1nc(C(=O)N2c3ccccc3CC2C)cc(C(F)(F)F)n1,4 +pos,test,4115,POS-C027552,Cc1nc(C(=O)NCC(=O)O)c(O)c2ccc(Oc3ccccc3)cc12,[M+H]+,241788,241790,353.1132,54,60.0,Cc1c2cc(Oc3ccccc3)ccc2c(O)c(C(=O)NCC(=O)O)n1,15 +pos,test,4116,POS-C027553,Cc1nc(C(=O)NCC(=O)O)nn1-c1ccc(F)cc1,[M+H]+,22562,22564,279.08879,63,20.0,Cc1nc(C(=O)NCC(=O)O)nn1-c1ccc(F)cc1,4 +pos,test,4117,POS-C027567,Cc1nc(C(=O)O)c(-c2ccccc2)s1,[M+H]+,20936,20938,220.04268,56,20.0,Cc1nc(C(=O)O)c(-c2ccccc2)s1,7 +pos,test,4118,POS-C027568,Cc1nc(C(=O)O)c(Cc2ccccc2)s1,[M+H]+,23114,23116,234.05833,15,20.0,Cc1nc(C(=O)O)c(Cc2ccccc2)s1,7 +pos,test,4119,POS-C027581,Cc1nc(C(C)(C)NC(=O)c2c(C)nn(C)c2C)sc1C,[M+H]+,514849,514851,307.15871,79,20.0,Cc1c(C)sc(C(C)(C)NC(=O)c2c(C)n(C)nc2C)n1,7 +pos,test,4120,POS-C027587,Cc1nc(C(C)C)ccc1C(=O)Nc1ccn(-c2ncccc2Cl)n1,[M+H]+,472551,472553,356.12726,3,20.0,Cc1c(C(=O)Nc2nn(-c3c(Cl)cccn3)cc2)ccc(C(C)C)n1,7 +pos,test,4121,POS-C027596,Cc1nc(C(N)=O)nc(N2CC[C@@H](NC(C)c3ccccc3F)C2)c1C,[M+H]+,263840,263842,358.20376,16,30.0,Cc1c(C)c(N2CC[C@@H](NC(C)c3ccccc3F)C2)nc(C(N)=O)n1,7 +pos,test,4122,POS-C027605,Cc1nc(C)c(C(=O)N(C)C2CN(c3cc4c(nn3)CCC4)C2)s1,[M+H]+,184935,184937,344.15396,9,20.0,Cc1nc(C)c(C(=O)N(C)C2CN(c3cc4c(nn3)CCC4)C2)s1,7 +pos,test,4123,POS-C027607,Cc1nc(C)c(C(=O)N2C(C(=O)N(C)C)C[C@@H]3OCC[C@@H]32)s1,[M+H]+,108707,108709,324.13764,40,20.0,Cc1nc(C)c(C(=O)N2C(C(=O)N(C)C)C[C@@H]3OCC[C@@H]32)s1,7 +pos,test,4124,POS-C027610,Cc1nc(C)c(C(=O)N2CCC(Oc3cnccn3)C2)s1,[M+H]+,67117,67119,305.10667,35,20.0,Cc1nc(C)c(C(=O)N2CCC(Oc3cnccn3)C2)s1,7 +pos,test,4125,POS-C027617,Cc1nc(C)c(C(=O)N2CCOCC2CC(=O)O)o1,[M+H]+,29622,29624,269.1132,24,30.0,Cc1nc(C)c(C(=O)N2CCOCC2CC(=O)O)o1,4 +pos,test,4126,POS-C027622,Cc1nc(C)c(C(=O)NCc2ccc(-c3ccco3)nc2)s1,[M+H]+,124120,124122,314.09577,46,20.0,Cc1nc(C)c(C(=O)NCc2ccc(-c3ccco3)nc2)s1,7 +pos,test,4127,POS-C027627,Cc1nc(C)c(C(=O)Nc2ccc(OCC(=O)O)cc2C)s1,[M+H]+,93727,93729,321.09035,46,20.0,Cc1nc(C)c(C(=O)Nc2c(C)cc(OCC(=O)O)cc2)s1,4 +pos,test,4128,POS-C027631,Cc1nc(C)c(C(C)N(C)C(=O)Cn2ncc3cccnc32)s1,[M+H]+,140385,140387,330.13831,22,15.0,Cc1nc(C)c(C(C)N(C)C(=O)Cn2ncc3c2nccc3)s1,4 +pos,test,4129,POS-C027637,Cc1nc(C)c(C)c(N2CCN(c3nc4ccccc4nc3C)CC2)n1,[M+H]+,293516,293518,349.21352,44,60.0,Cc1nc(C)c(C)c(N2CCN(c3nc4ccccc4nc3C)CC2)n1,7 +pos,test,4130,POS-C027642,Cc1nc(C)c(CC(=O)NCc2ccc3c(c2)OCO3)s1,[M+H]+,93553,93555,305.09544,10,20.0,Cc1nc(C)c(CC(=O)NCc2ccc3c(c2)OCO3)s1,7 +pos,test,4131,POS-C027643,Cc1nc(C)c(CC(=O)O)s1,[M+H]+,434532,434534,172.04268,22,60.0,Cc1nc(C)c(CC(=O)O)s1,7 +pos,test,4132,POS-C027646,Cc1nc(C)c(CCNS(=O)(=O)c2ccc(Br)cc2)s1,[M+H]+,42766,42768,374.98311,30,45.0,Cc1nc(C)c(CCNS(=O)(=O)c2ccc(Br)cc2)s1,7 +pos,test,4133,POS-C027648,Cc1nc(C)c(CN(C)Cc2ccc3c(c2)OCCO3)s1,[M+H]+,142342,142344,305.13182,61,20.0,Cc1nc(C)c(CN(C)Cc2ccc3c(c2)OCCO3)s1,7 +pos,test,4134,POS-C027655,Cc1nc(C)c(CN2CCCC(NS(=O)(=O)C3CC3)C2)s1,[M+H]+,511576,511578,330.13045,32,20.0,Cc1nc(C)c(CN2CCCC(NS(=O)(=O)C3CC3)C2)s1,4 +pos,test,4135,POS-C027663,Cc1nc(C)c(F)c(N2CCN(Cc3ccn(C)c(=O)c3)CC2)n1,[M+H]+,186351,186353,332.18811,112,45.0,Cc1nc(C)c(F)c(N2CCN(Cc3ccn(C)c(=O)c3)CC2)n1,15 +pos,test,4136,POS-C027666,Cc1nc(C)c(F)c(N2CCN(c3ncnc4sccc34)CC2)n1,[M+H]+,130755,130757,345.12922,20,45.0,Cc1nc(C)c(F)c(N2CCN(c3ncnc4sccc34)CC2)n1,4 +pos,test,4137,POS-C027668,Cc1nc(C)c(F)c(OCC2CCN(c3cc(C#N)ccn3)CC2)n1,[M+H]+,530165,530167,342.17246,13,15.0,Cc1nc(C)c(F)c(OCC2CCN(c3cc(C#N)ccn3)CC2)n1,4 +pos,test,4138,POS-C027669,Cc1nc(C)c(F)c(OCC2CCN(c3nc(C4CC4)ns3)CC2)n1,[M+H]+,186419,186421,364.16019,3,20.0,Cc1nc(C)c(F)c(OCC2CCN(c3nc(C4CC4)ns3)CC2)n1,6 +pos,test,4139,POS-C027670,Cc1nc(C)c(S(=O)(=O)N2CCc3c(F)cc(F)cc32)s1,[M+H]+,37968,37970,331.0381,19,45.0,Cc1nc(C)c(S(=O)(=O)N2CCc3c2cc(F)cc3F)s1,4 +pos,test,4140,POS-C027685,Cc1nc(C)n(CCC(=O)O)n1,[M+H]+,431315,431317,170.0924,32,20.0,Cc1nn(CCC(=O)O)c(C)n1,7 +pos,test,4141,POS-C027691,Cc1nc(C2CC2)nc(C)c1C(=O)NCC1CCC1,[M+H]+,108141,108143,260.17574,17,20.0,Cc1c(C(=O)NCC2CCC2)c(C)nc(C2CC2)n1,7 +pos,test,4142,POS-C027695,Cc1nc(C2CC2)nc(N2CCN(Cc3ccc(C#N)cc3)CC2)c1C,[M+H]+,320393,320395,348.21827,45,60.0,Cc1nc(C2CC2)nc(N2CCN(Cc3ccc(C#N)cc3)CC2)c1C,5 +pos,test,4143,POS-C027699,Cc1nc(C2CC2)nc(N2CCN(c3nc4c(cc3C#N)CCC4)CC2)c1F,[M+H]+,315385,315387,379.2041,93,60.0,Cc1c(F)c(N2CCN(c3c(C#N)cc4CCCc4n3)CC2)nc(C2CC2)n1,4 +pos,test,4144,POS-C027701,Cc1nc(C2CC2)oc1C(=O)N1Cc2ccccc2C[C@H]1C(N)=O,[M+H]+,213612,213614,326.14992,24,20.0,Cc1c(C(=O)N2Cc3ccccc3C[C@H]2C(N)=O)oc(C2CC2)n1,4 +pos,test,4145,POS-C027702,Cc1nc(C2CC2)oc1C(=O)Nc1nc(CN2CCOCC2)cs1,[M+H]+,143910,143912,349.13289,62,60.0,Cc1c(C(=O)Nc2nc(CN3CCOCC3)cs2)oc(C2CC2)n1,7 +pos,test,4146,POS-C027703,Cc1nc(C2CC2)oc1C(=O)O,[M+H]+,439171,439173,168.06552,141,45.0,Cc1c(C(=O)O)oc(C2CC2)n1,7 +pos,test,4147,POS-C027704,Cc1nc(C2CC2)sc1C(=O)O,[M+H]+,438928,438930,184.04268,12,20.0,Cc1c(C(=O)O)sc(C2CC2)n1,5 +pos,test,4148,POS-C027711,Cc1nc(C2CCCN(Cc3nc(C(=O)O)cs3)C2)sc1C,[M+H]+,514172,514174,338.09914,21,30.0,Cc1c(C)sc(C2CCCN(Cc3nc(C(=O)O)cs3)C2)n1,7 +pos,test,4149,POS-C027715,Cc1nc(C2CCCN2S(=O)(=O)Cc2cccc(F)c2)n[nH]1,[M+H]+,68498,68500,325.1129,23,30.0,Cc1nc(C2CCCN2S(=O)(=O)Cc2cccc(F)c2)n[nH]1,7 +pos,test,4150,POS-C027722,Cc1nc(C2CCN(C(=O)Nc3ccc(C(=O)N(C)C)cc3)C2)no1,[M+H]+,525726,525728,344.17172,71,20.0,Cc1nc(C2CCN(C(=O)Nc3ccc(C(=O)N(C)C)cc3)C2)no1,7 +pos,test,4151,POS-C027724,Cc1nc(C2CCN(C(=O)c3cc(F)cc4cccnc34)CC2)c2n1CCNC2,[M+H]+,545337,545339,394.20376,55,20.0,Cc1nc(C2CCN(C(=O)c3c4ncccc4cc(F)c3)CC2)c2CNCCn12,7 +pos,test,4152,POS-C027726,Cc1nc(C2CCN(C(=O)c3ccc[nH]3)CC2)sc1C(=O)O,[M+H]+,96677,96679,320.10634,92,60.0,Cc1c(C(=O)O)sc(C2CCN(C(=O)c3ccc[nH]3)CC2)n1,4 +pos,test,4153,POS-C027733,Cc1nc(C2CN(C(=O)Cc3c[nH]c4ccc(Cl)cc34)CCO2)no1,[M+H]+,522977,522979,361.10619,36,60.0,Cc1nc(C2CN(C(=O)Cc3c[nH]c4c3cc(Cl)cc4)CCO2)no1,4 +pos,test,4154,POS-C027740,Cc1nc(CC(=O)N[C@H](CCCNC(N)=O)C(=O)O)cs1,[M+H]+,31701,31703,315.11215,117,20.0,Cc1nc(CC(=O)N[C@H](CCCNC(N)=O)C(=O)O)cs1,4 +pos,test,4155,POS-C027761,Cc1nc(CN2CCC(CNC(=O)NCc3cccc(CO)c3)CC2)oc1C,[M+H]+,543987,543989,387.23907,39,30.0,Cc1c(C)oc(CN2CCC(CNC(=O)NCc3cc(CO)ccc3)CC2)n1,7 +pos,test,4156,POS-C027795,Cc1nc(COc2cccc(C(=O)N3CCCC3)c2)no1,[M+H]+,96572,96574,288.13427,50,20.0,Cc1nc(COc2cccc(C(=O)N3CCCC3)c2)no1,7 +pos,test,4157,POS-C027804,Cc1nc(Cc2ccccc2)sc1C(=O)NC1CCCc2nn(C)cc21,[M+H]+,483524,483526,367.15871,71,20.0,Cc1c(C(=O)NC2CCCc3nn(C)cc32)sc(Cc2ccccc2)n1,7 +pos,test,4158,POS-C027813,Cc1nc(Cn2nnc(NC(=O)C3CC3)c2C)no1,[M+H]+,16112,16114,263.1251,55,20.0,Cc1nc(Cn2nnc(NC(=O)C3CC3)c2C)no1,4 +pos,test,4159,POS-C027815,Cc1nc(I)ccc1Oc1ccnc(Cl)c1,[M+H]+,19829,19831,346.94426,14,20.0,Cc1c(Oc2cc(Cl)ncc2)ccc(I)n1,12 +pos,test,4160,POS-C027820,Cc1nc(N(C)C2CN(c3cnccn3)C2)cc(C(F)(F)F)n1,[M+H]+,454102,454104,325.13831,33,20.0,Cc1nc(N(C)C2CN(c3cnccn3)C2)cc(C(F)(F)F)n1,7 +pos,test,4161,POS-C027823,Cc1nc(N(C)CC2CN(c3ccc(C#N)cn3)C2)[nH]c(=O)c1F,[M+H]+,130748,130750,329.15206,35,60.0,Cc1nc(N(C)CC2CN(c3ccc(C#N)cn3)C2)[nH]c(=O)c1F,7 +pos,test,4162,POS-C027828,Cc1nc(N)nc(N)c1-c1ccc(Cl)c(Cl)c1,[M+H]+,447640,447642,269.03553,15,20.0,Cc1c(-c2cc(Cl)c(Cl)cc2)c(N)nc(N)n1,5 +pos,test,4163,POS-C027845,Cc1nc(N2CC3CN(c4cc(=O)n5ccccc5n4)CC3C2)[nH]c(=O)c1F,[M+H]+,533399,533401,383.16263,117,60.0,Cc1c(F)c(=O)[nH]c(N2CC3CN(c4cc(=O)n5ccccc5n4)CC3C2)n1,4 +pos,test,4164,POS-C027854,Cc1nc(N2CCC(N3CCOC3=O)C2)cc(C(F)(F)F)n1,[M+H]+,43219,43221,317.12199,150,20.0,Cc1nc(N2CCC(N3CCOC3=O)C2)cc(C(F)(F)F)n1,5 +pos,test,4165,POS-C027857,Cc1nc(N2CCC3(CCO3)CC2)c2cc[nH]c2n1,[M+H]+,71973,71975,259.15534,102,60.0,Cc1nc(N2CCC3(CCO3)CC2)c2cc[nH]c2n1,7 +pos,test,4166,POS-C027865,Cc1nc(N2CCCC2)nc(C)c1NC(=O)c1cccs1,[M+H]+,101272,101274,303.12741,12,20.0,Cc1nc(N2CCCC2)nc(C)c1NC(=O)c1cccs1,5 +pos,test,4167,POS-C027871,Cc1nc(N2CCC[C@@H](CN3CCOCC3)C2)ccc1C#N,[M+H]+,193155,193157,301.20229,25,60.0,Cc1c(C#N)ccc(N2CCC[C@@H](CN3CCOCC3)C2)n1,7 +pos,test,4168,POS-C027882,Cc1nc(N2CCN(C)CC2)nc2c1Nc1ccccc1S2,[M+H]+,140468,140470,314.14339,150,20.0,Cc1c2Nc3ccccc3Sc2nc(N2CCN(C)CC2)n1,4 +pos,test,4169,POS-C027884,Cc1nc(N2CCN(CC3CC3)CC2)ccc1Br,[M+H]+,510954,510956,310.09134,59,30.0,Cc1c(Br)ccc(N2CCN(CC3CC3)CC2)n1,12 +pos,test,4170,POS-C027887,Cc1nc(N2CCN(Cc3ccccc3)CC2)nc(N2CCOCC2)c1[N+](=O)[O-],[M+H]+,297189,297191,399.21391,86,60.0,Cc1c([N+](=O)[O-])c(N2CCOCC2)nc(N2CCN(Cc3ccccc3)CC2)n1,7 +pos,test,4171,POS-C027889,Cc1nc(N2CCN(Cc3coc(C)n3)CC2)cc(C(C)(C)C)n1,[M+H]+,236316,236318,330.22884,27,60.0,Cc1nc(N2CCN(Cc3coc(C)n3)CC2)cc(C(C)(C)C)n1,7 +pos,test,4172,POS-C027894,Cc1nc(N2CCN(c3cnccc3C#N)CC2)cc(-n2cccn2)n1,[M+H]+,473335,473337,347.17272,32,45.0,Cc1nc(N2CCN(c3cnccc3C#N)CC2)cc(-n2cccn2)n1,4 +pos,test,4173,POS-C027895,Cc1nc(N2CCN(c3cnccn3)CC2)cc(C(F)(F)F)n1,[M+H]+,454093,454095,325.13831,32,60.0,Cc1nc(N2CCN(c3cnccn3)CC2)cc(C(F)(F)F)n1,7 +pos,test,4174,POS-C027896,Cc1nc(N2CCN(c3nc(C)ns3)CC2)cc(C(C)(C)C)n1,[M+H]+,153141,153143,333.18559,28,60.0,Cc1nc(N2CCN(c3nc(C)ns3)CC2)cc(C(C)(C)C)n1,3 +pos,test,4175,POS-C027897,Cc1nc(N2CCN(c3nc4ccc(F)cc4o3)CC2)[nH]c(=O)c1F,[M+H]+,123016,123018,348.12666,18,45.0,Cc1nc(N2CCN(c3nc4ccc(F)cc4o3)CC2)[nH]c(=O)c1F,4 +pos,test,4176,POS-C027898,Cc1nc(N2CCN(c3nccn3C)CC2)c2ccncc2n1,[M+H]+,140611,140613,310.17747,29,45.0,Cc1nc(N2CCN(c3nccn3C)CC2)c2ccncc2n1,7 +pos,test,4177,POS-C027906,Cc1nc(N2CCOCC2)nc(C)c1NC(=O)c1ccncc1,[M+H]+,140024,140026,314.16115,150,60.0,Cc1nc(N2CCOCC2)nc(C)c1NC(=O)c1ccncc1,6 +pos,test,4178,POS-C027913,Cc1nc(NC(=O)C2CCCOC2)sc1Cc1ccc(F)cc1,[M+H]+,468559,468561,335.1224,37,20.0,Cc1c(Cc2ccc(F)cc2)sc(NC(=O)C2CCCOC2)n1,7 +pos,test,4179,POS-C027917,Cc1nc(NC(=O)CSc2ccc(Cl)cc2)ccc1Cl,[M+H]+,57114,57116,327.01201,31,60.0,Cc1nc(NC(=O)CSc2ccc(Cl)cc2)ccc1Cl,7 +pos,test,4180,POS-C027921,Cc1nc(NC(=O)N2CC(=O)NC3CCCCC32)ccc1-c1ccccc1,[M+H]+,318236,318238,365.1972,46,45.0,Cc1c(-c2ccccc2)ccc(NC(=O)N2CC(=O)NC3CCCCC32)n1,7 +pos,test,4181,POS-C027922,Cc1nc(NC(=O)N2CCCC2CO)nn1-c1ccccc1,[M+H]+,103798,103800,302.16115,91,20.0,Cc1nc(NC(=O)N2CCCC2CO)nn1-c1ccccc1,4 +pos,test,4182,POS-C027939,Cc1nc(NC(CO)CO)ccc1Br,[M+H]+,441532,441534,261.02332,150,20.0,Cc1c(Br)ccc(NC(CO)CO)n1,7 +pos,test,4183,POS-C027947,Cc1nc(NC2CN(c3ccccn3)C2)cc(C(F)(F)F)n1,[M+H]+,61114,61116,310.12741,9,20.0,Cc1nc(NC2CN(c3ccccn3)C2)cc(C(F)(F)F)n1,4 +pos,test,4184,POS-C027951,Cc1nc(NCCC2CC(C)OC(C)C2)cc(-c2ccccn2)n1,[M+H]+,268781,268783,327.21794,57,60.0,Cc1nc(-c2ccccn2)cc(NCCC2CC(C)OC(C)C2)n1,5 +pos,test,4185,POS-C027960,Cc1nc(NCCn2cccn2)c2cnn(C)c2n1,[M+H]+,28057,28059,258.14617,11,20.0,Cc1nc(NCCn2cccn2)c2cnn(C)c2n1,7 +pos,test,4186,POS-C027964,Cc1nc(NCc2ccc(-c3cccc(Cl)c3C)o2)n[nH]1,[M+H]+,89467,89469,303.10071,66,60.0,Cc1nc(NCc2ccc(-c3cccc(Cl)c3C)o2)n[nH]1,7 +pos,test,4187,POS-C027968,Cc1nc(NCc2cnn(Cc3ccc(C(F)(F)F)nc3)c2)nc2c1NC(=O)[C@H](C)N2C,[M+H]+,284313,284315,447.18632,3,20.0,Cc1c2NC(=O)[C@H](C)N(C)c2nc(NCc2cn(Cc3cnc(C(F)(F)F)cc3)nc2)n1,7 +pos,test,4188,POS-C027971,Cc1nc(Nc2ccc(Cl)cc2)sc1C(=O)c1ccncc1,[M+H]+,117216,117218,330.04624,10,20.0,Cc1nc(Nc2ccc(Cl)cc2)sc1C(=O)c1ccncc1,5 +pos,test,4189,POS-C027975,Cc1nc(Nc2ccc(F)cn2)sc1C(=O)NCCc1ccc(Cl)cc1,[M+H]+,203028,203030,391.07901,24,60.0,Cc1nc(Nc2ccc(F)cn2)sc1C(=O)NCCc1ccc(Cl)cc1,4 +pos,test,4190,POS-C028001,Cc1nc(SCC(=O)Nc2ccc3c(c2)OCO3)oc1C,[M+H]+,61773,61775,307.0747,29,30.0,Cc1nc(SCC(=O)Nc2ccc3c(c2)OCO3)oc1C,7 +pos,test,4191,POS-C028002,Cc1nc(SCC(=O)Nc2cccc(C(F)(F)F)c2)oc1C,[M+H]+,59249,59251,331.07226,12,20.0,Cc1nc(SCC(=O)Nc2cccc(C(F)(F)F)c2)oc1C,7 +pos,test,4192,POS-C028007,Cc1nc(SCC(=O)Nc2ccccn2)n(-c2ccccc2)c1C,[M+H]+,211838,211840,339.12741,20,15.0,Cc1nc(SCC(=O)Nc2ccccn2)n(-c2ccccc2)c1C,7 +pos,test,4193,POS-C028016,Cc1nc([C@@H]2CC[C@H](CNC(=O)c3cnn(C)c3C)O2)n[nH]1,[M+H]+,76156,76158,305.17205,4,20.0,Cc1nc([C@@H]2CC[C@H](CNC(=O)c3c(C)n(C)nc3)O2)n[nH]1,7 +pos,test,4194,POS-C028017,Cc1nc([C@@H]2CN(S(=O)(=O)N3CCCCC3)C[C@H]2C2CC2)n[nH]1,[M+H]+,515236,515238,340.18017,9,20.0,Cc1nc([C@@H]2CN(S(=O)(=O)N3CCCCC3)C[C@H]2C2CC2)n[nH]1,7 +pos,test,4195,POS-C028022,Cc1nc2c(=O)n(C)c(=O)nc-2n(C)n1,[M+H]+,438838,438840,208.0829,46,45.0,Cc1nn(C)c2nc(=O)n(C)c(=O)c-2n1,4 +pos,test,4196,POS-C028025,Cc1nc2c(C(=O)NC3(c4ccccc4)CCC3)cccc2o1,[M+H]+,245964,245966,307.1441,21,20.0,Cc1nc2c(C(=O)NC3(c4ccccc4)CCC3)cccc2o1,4 +pos,test,4197,POS-C028033,Cc1nc2c(NCc3cccc(S(C)(=O)=O)c3)nccn2c1-c1ccc(O)c(F)c1,[M+H]+,306793,306795,427.12347,37,60.0,Cc1c(-c2cc(F)c(O)cc2)n2ccnc(NCc3cc(S(C)(=O)=O)ccc3)c2n1,4 +pos,test,4198,POS-C028039,Cc1nc2c([nH]1)CC(C(=O)NCCCN1CCOCC1)CC2,[M+H]+,465198,465200,307.21285,44,20.0,Cc1nc2c([nH]1)CC(C(=O)NCCCN1CCOCC1)CC2,4 +pos,test,4199,POS-C028041,Cc1nc2c([nH]1)CC(C(=O)O)CC2,[M+H]+,440991,440993,181.09715,23,45.0,Cc1nc2c(CC(C(=O)O)CC2)[nH]1,7 +pos,test,4200,POS-C028056,Cc1nc2c(c(N3CCN(c4ncnc5nc[nH]c45)CC3)n1)CCC2,[M+H]+,181779,181781,337.18837,11,20.0,Cc1nc2c(c(N3CCN(c4ncnc5nc[nH]c45)CC3)n1)CCC2,4 +pos,test,4201,POS-C028064,Cc1nc2c(o1)CCCC2N[C@@H](C)c1ccccc1Cl,[M+H]+,136650,136652,291.12587,48,15.0,Cc1nc2c(CCCC2N[C@@H](C)c2ccccc2Cl)o1,4 +pos,test,4202,POS-C028065,Cc1nc2c(o1)c1c3c(ccc1c1occ(C)c21)C(C)(C)CCC3,[M+H]+,542058,542060,320.1645,38,20.0,Cc1nc2c(o1)c1c3c(ccc1c1occ(C)c21)C(C)(C)CCC3,3 +pos,test,4203,POS-C028066,Cc1nc2c(s1)CCCC2C(=O)O,[M+H]+,440447,440449,198.05833,150,20.0,Cc1nc2c(CCCC2C(=O)O)s1,7 +pos,test,4204,POS-C028067,Cc1nc2c(sc(=S)n2-c2ccccc2)c(=O)n1/N=C/c1ccc(Cl)cc1,[M+H]+,238892,238894,413.02921,3,30.0,Cc1nc2c(sc(=S)n2-c2ccccc2)c(=O)n1/N=C/c1ccc(Cl)cc1,4 +pos,test,4205,POS-C028068,Cc1nc2c3ccccc3[nH]n2c(=O)c1CCC(=O)Nc1cnn(C)c1,[M+H]+,212018,212020,351.1564,28,20.0,Cc1c(CCC(=O)Nc2cn(C)nc2)c(=O)n2[nH]c3ccccc3c2n1,7 +pos,test,4206,POS-C028071,Cc1nc2cc(-c3noc(-c4ccccc4C(F)(F)F)n3)ccc2o1,[M+H]+,155637,155639,346.07979,29,20.0,Cc1nc2cc(-c3noc(-c4ccccc4C(F)(F)F)n3)ccc2o1,5 +pos,test,4207,POS-C028087,Cc1nc2cc(NC(=O)C(CC(C)C)n3cccc3)ccc2n1CCCN(C)C,[M+H]+,360655,360657,396.27579,21,60.0,Cc1nc2c(ccc(NC(=O)C(CC(C)C)n3cccc3)c2)n1CCCN(C)C,7 +pos,test,4208,POS-C028089,Cc1nc2cc(NC(=O)CSc3ccc(F)cc3)ccc2s1,[M+H]+,461336,461338,333.05261,17,60.0,Cc1nc2cc(NC(=O)CSc3ccc(F)cc3)ccc2s1,7 +pos,test,4209,POS-C028092,Cc1nc2cc(NC(=O)Nc3cccc(C(F)(F)F)c3)ccc2n1C,[M+H]+,161796,161798,349.12707,10,45.0,Cc1nc2cc(NC(=O)Nc3cccc(C(F)(F)F)c3)ccc2n1C,7 +pos,test,4210,POS-C028093,Cc1nc2cc(NC(=O)c3cc4c(nn3)CCC4)ccc2s1,[M+H]+,121707,121709,311.09611,17,20.0,Cc1nc2cc(NC(=O)c3cc4c(nn3)CCC4)ccc2s1,4 +pos,test,4211,POS-C028094,Cc1nc2cc(NC(=O)c3ccc(F)c(C)n3)ccc2s1,[M+H]+,83794,83796,302.07579,40,60.0,Cc1nc2cc(NC(=O)c3ccc(F)c(C)n3)ccc2s1,4 +pos,test,4212,POS-C028101,Cc1nc2cc[nH]n2c(=O)c1CC(=O)NC1CCOc2c(Cl)cccc21,[M+H]+,205946,205948,373.10619,35,60.0,Cc1c(CC(=O)NC2CCOc3c2cccc3Cl)c(=O)n2[nH]ccc2n1,4 +pos,test,4213,POS-C028105,Cc1nc2ccc(C(=O)NC3CCN(C4CCN(C)CC4)C3)cc2s1,[M+H]+,269394,269396,359.19001,48,20.0,Cc1nc2c(cc(C(=O)NC3CCN(C4CCN(C)CC4)C3)cc2)s1,6 +pos,test,4214,POS-C028110,Cc1nc2ccc(C(=O)O)cc2o1,[M+H]+,444927,444929,178.04987,53,45.0,Cc1nc2c(cc(C(=O)O)cc2)o1,4 +pos,test,4215,POS-C028112,Cc1nc2ccc(Cl)cn2c(=O)c1NC(=O)C(c1ccccc1)c1ccccc1,[M+H]+,348028,348030,404.11603,9,20.0,Cc1nc2ccc(Cl)cn2c(=O)c1NC(=O)C(c1ccccc1)c1ccccc1,4 +pos,test,4216,POS-C028116,Cc1nc2ccc(NC(=O)CC3(n4cccc4)CCOCC3)cc2[nH]1,[M+H]+,260074,260076,339.18155,9,45.0,Cc1nc2ccc(NC(=O)CC3(n4cccc4)CCOCC3)cc2[nH]1,7 +pos,test,4217,POS-C028124,Cc1nc2ccc(NC(=O)c3cncnc3)cn2n1,[M+H]+,448966,448968,255.09888,59,60.0,Cc1nn2cc(NC(=O)c3cncnc3)ccc2n1,4 +pos,test,4218,POS-C028125,Cc1nc2ccc(NCc3cccc(C(F)(F)F)c3)cc2n(CCNC(=O)CO)c1=O,[M+H]+,541739,541741,435.16385,43,20.0,Cc1nc2c(cc(NCc3cc(C(F)(F)F)ccc3)cc2)n(CCNC(=O)CO)c1=O,7 +pos,test,4219,POS-C028133,Cc1nc2ccccc2c(=O)n1-c1cccc(NC(=O)c2ccc3c(c2)OCO3)c1,[M+H]+,491521,491523,400.12918,127,20.0,Cc1nc2ccccc2c(=O)n1-c1cccc(NC(=O)c2ccc3c(c2)OCO3)c1,4 +pos,test,4220,POS-C028139,Cc1nc2ccccc2c(=O)n1CC1CCN(C2CCN(CC(F)(F)F)C2=O)CC1,[M+H]+,319589,319591,423.20024,44,60.0,Cc1nc2ccccc2c(=O)n1CC1CCN(C2CCN(CC(F)(F)F)C2=O)CC1,7 +pos,test,4221,POS-C028155,Cc1nc2ccccc2n1C1CN(C(=O)CSC2CCCC2)C1,[M+H]+,228830,228832,330.16346,9,20.0,Cc1nc2ccccc2n1C1CN(C(=O)CSC2CCCC2)C1,7 +pos,test,4222,POS-C028164,Cc1nc2ccccc2n1C1CN(c2cc(C(F)(F)F)ccn2)C1,[M+H]+,161753,161755,333.13216,37,60.0,Cc1nc2ccccc2n1C1CN(c2cc(C(F)(F)F)ccn2)C1,7 +pos,test,4223,POS-C028166,Cc1nc2ccccc2n1C1CN(c2ccnc3ccccc23)C1,[M+H]+,278154,278156,315.16042,28,60.0,Cc1nc2ccccc2n1C1CN(c2ccnc3ccccc23)C1,7 +pos,test,4224,POS-C028172,Cc1nc2ccccc2n1CC(=O)N1CC(=O)NCC1(C)C,[M+H]+,519371,519373,301.1659,12,20.0,Cc1nc2ccccc2n1CC(=O)N1CC(=O)NCC1(C)C,7 +pos,test,4225,POS-C028179,Cc1nc2ccccc2nc1C(=O)O,[M+H]+,8175,8177,189.06585,53,20.0,Cc1nc2ccccc2nc1C(=O)O,4 +pos,test,4226,POS-C028180,Cc1nc2ccccc2nc1CSc1ncnc2nc[nH]c12,[M+H]+,84472,84474,309.09169,37,60.0,Cc1nc2ccccc2nc1CSc1ncnc2nc[nH]c12,7 +pos,test,4227,POS-C028181,Cc1nc2ccccc2nc1N1CC(Cn2cc(Cl)cn2)C1,[M+H]+,125831,125833,314.1167,52,20.0,Cc1nc2ccccc2nc1N1CC(Cn2cc(Cl)cn2)C1,7 +pos,test,4228,POS-C028183,Cc1nc2ccccc2nc1N1CCC(N(C)S(C)(=O)=O)C1,[M+H]+,106484,106486,321.13797,62,45.0,Cc1nc2ccccc2nc1N1CCC(N(C)S(C)(=O)=O)C1,7 +pos,test,4229,POS-C028199,Cc1nc2ccccn2c1C(=O)N1CCC(c2cccs2)CC1,[M+H]+,214280,214282,326.13216,15,20.0,Cc1nc2ccccn2c1C(=O)N1CCC(c2cccs2)CC1,5 +pos,test,4230,POS-C028201,Cc1nc2ccccn2c1C(=O)NNS(=O)(=O)c1ccc(C(C)(C)C)cc1,[M+H]+,260329,260331,387.14854,6,30.0,Cc1c(C(=O)NNS(=O)(=O)c2ccc(C(C)(C)C)cc2)n2ccccc2n1,4 +pos,test,4231,POS-C028202,Cc1nc2ccccn2c1CNC(=O)NCC1Cc2ccccc21,[M+H]+,253549,253551,321.17099,9,20.0,Cc1c(CNC(=O)NCC2Cc3ccccc32)n2ccccc2n1,7 +pos,test,4232,POS-C028203,Cc1nc2ccnn2c(C)c1C(=O)N1CCCC(c2ccccc2)CC1,[M+H]+,318090,318092,349.20229,8,20.0,Cc1nc2ccnn2c(C)c1C(=O)N1CCCC(c2ccccc2)CC1,7 +pos,test,4233,POS-C028215,Cc1nc2n(n1)CC(NC(=O)COc1ccccc1)CC2,[M+H]+,100078,100080,287.15025,15,20.0,Cc1nn2CC(NC(=O)COc3ccccc3)CCc2n1,7 +pos,test,4234,POS-C028217,Cc1nc2n(n1)CC(NC(=O)N1CCCC1c1ccc(Cl)c(Cl)c1)CC2,[M+H]+,219999,220001,394.11959,51,20.0,Cc1nn2CC(NC(=O)N3CCCC3c3cc(Cl)c(Cl)cc3)CCc2n1,4 +pos,test,4235,POS-C028218,Cc1nc2n(n1)CC(NC(=O)N1CC[C@@H](Oc3ccncc3)C1)CC2,[M+H]+,189042,189044,343.1877,8,20.0,Cc1nn2CC(NC(=O)N3CC[C@@H](Oc4ccncc4)C3)CCc2n1,4 +pos,test,4236,POS-C028227,Cc1nc2nc(SCC(=O)Nc3ccc(F)cc3)[nH]c(=O)c2nc1C,[M+H]+,120872,120874,360.0925,44,60.0,Cc1c(C)nc2c(=O)[nH]c(SCC(=O)Nc3ccc(F)cc3)nc2n1,4 +pos,test,4237,POS-C028229,Cc1nc2nccc(C(=O)NC3CC(c4ccc(Cl)cc4)C3)c2[nH]1,[M+H]+,205769,205771,341.11636,41,60.0,Cc1nc2nccc(C(=O)NC3CC(c4ccc(Cl)cc4)C3)c2[nH]1,4 +pos,test,4238,POS-C028230,Cc1nc2ncccc2c(=O)n1-c1cccc(NC(=O)c2ccccc2C(F)(F)F)c1,[M+H]+,328116,328118,425.12199,27,60.0,Cc1nc2ncccc2c(=O)n1-c1cccc(NC(=O)c2ccccc2C(F)(F)F)c1,9 +pos,test,4239,POS-C028234,Cc1nc2ncnn2c(N2CC3C(=O)N(C)C(=O)C3C2)c1C,[M+H]+,67515,67517,301.14075,20,20.0,Cc1nc2ncnn2c(N2CC3C(=O)N(C)C(=O)C3C2)c1C,5 +pos,test,4240,POS-C028241,Cc1nc2onc(C)c2c(C)c1CCC(=O)O,[M+H]+,450010,450012,235.10772,90,60.0,Cc1c(CCC(=O)O)c(C)c2c(C)noc2n1,7 +pos,test,4241,POS-C028261,Cc1ncc(-c2ccnc(Nc3ccc(S(C)(=O)=O)cc3)n2)n1C(C)C,[M+H]+,222177,222179,372.14887,10,20.0,Cc1ncc(-c2nc(Nc3ccc(S(C)(=O)=O)cc3)ncc2)n1C(C)C,2 +pos,test,4242,POS-C028273,Cc1ncc(C(=O)O)[nH]1,[M+H]+,557196,557198,127.0502,41,20.0,Cc1ncc(C(=O)O)[nH]1,4 +pos,test,4243,POS-C028280,Cc1ncc(CCCN(C)C)cc1Nc1ncc2c(n1)-c1ccc(C(F)(F)F)cc1NC(=S)C2,[M+H]+,366348,366350,487.18863,150,20.0,Cc1c(Nc2ncc3CC(=S)Nc4c(ccc(C(F)(F)F)c4)-c3n2)cc(CCCN(C)C)cn1,4 +pos,test,4244,POS-C028285,Cc1ncc(CNC(=O)c2ccc(-n3cnnn3)cc2Cl)s1,[M+H]+,36682,36684,335.04763,71,20.0,Cc1ncc(CNC(=O)c2c(Cl)cc(-n3cnnn3)cc2)s1,4 +pos,test,4245,POS-C028289,Cc1ncc(CO)c(C=O)c1O,[M+H]+,439186,439188,168.06552,150,20.0,Cc1ncc(CO)c(C=O)c1O,4 +pos,test,4246,POS-C028295,Cc1ncc(CSSCc2cnc(C)c(O)c2CO)c(CO)c1O,[M+H]+,519048,519050,369.09373,16,60.0,Cc1ncc(CSSCc2cnc(C)c(O)c2CO)c(CO)c1O,12 +pos,test,4247,POS-C028297,Cc1ncc(F)c(Nc2n[nH]c3c2CN(C(=O)N2C[C@@H](C)N(CC4CCOCC4)C[C@@H]2C)C3(C)C)n1,[M+H]+,382474,382476,501.30963,75,20.0,Cc1ncc(F)c(Nc2n[nH]c3c2CN(C(=O)N2C[C@@H](C)N(CC4CCOCC4)C[C@@H]2C)C3(C)C)n1,4 +pos,test,4248,POS-C028303,Cc1ncc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cccnc2)n1,[M+H]+,402365,402367,563.24892,14,45.0,Cc1c(Nc2nccc(-c3cnccc3)n2)cc(NC(=O)c2cc(C(F)(F)F)c(CN3CCN(C)CC3)cc2)cn1,13 +pos,test,4249,POS-C028307,Cc1ncc(OC[C@@]2(c3cccc(F)c3)C[C@H]2C(=O)Nc2ccc(F)cn2)c(C)n1,[M+H]+,544817,544819,411.16271,35,60.0,Cc1ncc(OC[C@@]2(c3cc(F)ccc3)C[C@H]2C(=O)Nc2ncc(F)cc2)c(C)n1,15 +pos,test,4250,POS-C028311,Cc1ncc([N+](=O)[O-])cc1C(=O)N1CC(c2ccccc2)OCC1(C)C,[M+H]+,479709,479711,356.16048,107,20.0,Cc1c(C(=O)N2CC(c3ccccc3)OCC2(C)C)cc([N+](=O)[O-])cn1,4 +pos,test,4251,POS-C028319,Cc1ncc([N+](=O)[O-])n1CCc1ccncc1,[M+H]+,13632,13634,233.1033,28,60.0,Cc1ncc([N+](=O)[O-])n1CCc1ccncc1,7 +pos,test,4252,POS-C028325,Cc1ncc2c(n1)CCN(C(=O)C1(c3cccc(F)c3)CCCC1)C2,[M+H]+,286465,286467,340.18197,102,20.0,Cc1ncc2CN(C(=O)C3(c4cc(F)ccc4)CCCC3)CCc2n1,4 +pos,test,4253,POS-C028327,Cc1ncc2n1CCC(C(=O)O)C2,[M+H]+,440980,440982,181.09715,57,60.0,Cc1ncc2CC(C(=O)O)CCn21,5 +pos,test,4254,POS-C028331,Cc1nccc(CCC(=O)O)n1,[M+H]+,434936,434938,167.0815,29,20.0,Cc1nccc(CCC(=O)O)n1,7 +pos,test,4255,POS-C028333,Cc1nccc(CNC(=O)NC(C)c2cc(F)ccc2N(C)C)n1,[M+H]+,186325,186327,332.18811,123,20.0,Cc1nccc(CNC(=O)NC(C)c2c(N(C)C)ccc(F)c2)n1,7 +pos,test,4256,POS-C028343,Cc1nccc(NC(=O)N2CCC(c3nccs3)CC2)n1,[M+H]+,454577,454579,304.12266,114,20.0,Cc1nccc(NC(=O)N2CCC(c3nccs3)CC2)n1,4 +pos,test,4257,POS-C028356,Cc1nccc(OC2CCN(C(=O)CNC(=O)OCc3ccccc3)C2)n1,[M+H]+,260490,260492,371.17138,17,30.0,Cc1nccc(OC2CCN(C(=O)CNC(=O)OCc3ccccc3)C2)n1,7 +pos,test,4258,POS-C028357,Cc1nccc(OC2CCN(C(=O)NCc3ccc(F)cc3)CC2)n1,[M+H]+,220644,220646,345.17213,30,15.0,Cc1nccc(OC2CCN(C(=O)NCc3ccc(F)cc3)CC2)n1,7 +pos,test,4259,POS-C028360,Cc1nccc(OC2CCN(C(=O)c3cc(-c4ccco4)[nH]n3)C2)n1,[M+H]+,169153,169155,340.14042,12,15.0,Cc1nccc(OC2CCN(C(=O)c3cc(-c4ccco4)[nH]n3)C2)n1,7 +pos,test,4260,POS-C028361,Cc1nccc(OC2CCN(C(=O)c3ccccc3C(=O)c3ccccc3)CC2)n1,[M+H]+,364632,364634,402.18122,32,60.0,Cc1nccc(OC2CCN(C(=O)c3ccccc3C(=O)c3ccccc3)CC2)n1,7 +pos,test,4261,POS-C028362,Cc1nccc(OC2CCN(C(=O)c3nc4ccccc4s3)C2)n1,[M+H]+,522805,522807,341.10667,14,20.0,Cc1nccc(OC2CCN(C(=O)c3nc4ccccc4s3)C2)n1,7 +pos,test,4262,POS-C028363,Cc1nccc2c1[nH]c1ccccc12,[M+H]+,21938,21940,183.09167,78,20.0,Cc1nccc2c1[nH]c1ccccc12,4 +pos,test,4263,POS-C028371,Cc1nccn1-c1cc(N2CCC3(CC2)OCCO3)nc2ccnn12,[M+H]+,181650,181652,341.17205,20,20.0,Cc1nccn1-c1cc(N2CCC3(CC2)OCCO3)nc2ccnn12,4 +pos,test,4264,POS-C028378,Cc1nccn1-c1ccc(C(=O)N(Cc2ccccc2)c2ccccn2)nn1,[M+H]+,305804,305806,371.16148,5,30.0,Cc1nccn1-c1nnc(C(=O)N(Cc2ccccc2)c2ccccn2)cc1,6 +pos,test,4265,POS-C028384,Cc1nccn1-c1ncccc1CNC(=O)C1(c2ccccc2Cl)CCOCC1,[M+H]+,490066,490068,411.15823,117,60.0,Cc1nccn1-c1c(CNC(=O)C2(c3ccccc3Cl)CCOCC2)cccn1,6 +pos,test,4266,POS-C028399,Cc1nccn1CC1CN(S(=O)(=O)c2ccc3c(c2)CCCC3)C1,[M+H]+,227870,227872,346.15837,47,20.0,Cc1nccn1CC1CN(S(=O)(=O)c2ccc3c(c2)CCCC3)C1,4 +pos,test,4267,POS-C028405,Cc1nccn1CCC(C(N)=O)(c1ccccc1)c1ccccc1,[M+H]+,538855,538857,320.17574,6,15.0,Cc1nccn1CCC(C(N)=O)(c1ccccc1)c1ccccc1,15 +pos,test,4268,POS-C028411,Cc1ncn(CC(=O)N2CCCC(Oc3ncccn3)C2)c(=O)c1C,[M+H]+,525824,525826,344.17172,47,60.0,Cc1ncn(CC(=O)N2CCCC(Oc3ncccn3)C2)c(=O)c1C,7 +pos,test,4269,POS-C028415,Cc1ncn(CC(=O)NCc2cncc(-c3ccco3)c2)c(=O)c1C,[M+H]+,529403,529405,339.14517,13,20.0,Cc1ncn(CC(=O)NCc2cncc(-c3ccco3)c2)c(=O)c1C,4 +pos,test,4270,POS-C028427,Cc1ncnc(N(C)C2CCCN(S(=O)(=O)c3cc(F)cc(F)c3)C2)c1F,[M+H]+,468548,468550,401.12536,150,20.0,Cc1c(F)c(N(C)C2CCCN(S(=O)(=O)c3cc(F)cc(F)c3)C2)ncn1,4 +pos,test,4271,POS-C028429,Cc1ncnc(N2CC(N3CCc4sccc4C3)C2)c1C,[M+H]+,144265,144267,301.14814,18,60.0,Cc1ncnc(N2CC(N3CCc4sccc4C3)C2)c1C,7 +pos,test,4272,POS-C028440,Cc1ncnc(N2CCN(C(=O)COc3cccc(Cl)c3)CC2)c1F,[M+H]+,170132,170134,365.11751,15,45.0,Cc1ncnc(N2CCN(C(=O)COc3cccc(Cl)c3)CC2)c1F,3 +pos,test,4273,POS-C028442,Cc1ncnc(N2CCN(C(=O)Cc3cccc(C(F)(F)F)c3)CC2)c1F,[M+H]+,472680,472682,383.14895,22,20.0,Cc1ncnc(N2CCN(C(=O)Cc3cccc(C(F)(F)F)c3)CC2)c1F,7 +pos,test,4274,POS-C028445,Cc1ncnc(N2CCN(C(=O)Nc3ccccc3Cl)CC2)c1F,[M+H]+,129461,129463,350.11784,40,20.0,Cc1ncnc(N2CCN(C(=O)Nc3ccccc3Cl)CC2)c1F,7 +pos,test,4275,POS-C028446,Cc1ncnc(N2CCN(C(=O)c3c(C)nn(C)c3C)CC2)c1F,[M+H]+,145219,145221,333.18336,82,20.0,Cc1ncnc(N2CCN(C(=O)c3c(C)nn(C)c3C)CC2)c1F,7 +pos,test,4276,POS-C028449,Cc1ncnc(N2CCN(C(=O)c3cc4ccccc4o3)CC2)c1F,[M+H]+,206667,206669,341.14083,25,45.0,Cc1ncnc(N2CCN(C(=O)c3cc4ccccc4o3)CC2)c1F,7 +pos,test,4277,POS-C028452,Cc1ncnc(N2CCN(C(=O)c3nccc4ccccc34)CC2)c1F,[M+H]+,245798,245800,352.15681,12,20.0,Cc1ncnc(N2CCN(C(=O)c3nccc4ccccc34)CC2)c1F,7 +pos,test,4278,POS-C028457,Cc1ncnc(N2CCN(c3ccc(C(F)(F)F)nc3)CC2)c1C,[M+H]+,462501,462503,338.15871,12,45.0,Cc1ncnc(N2CCN(c3ccc(C(F)(F)F)nc3)CC2)c1C,4 +pos,test,4279,POS-C028458,Cc1ncnc(N2CCN(c3ccnc(N4CCCC4)n3)CC2)c1C,[M+H]+,234165,234167,340.22442,11,20.0,Cc1ncnc(N2CCN(c3ccnc(N4CCCC4)n3)CC2)c1C,5 +pos,test,4280,POS-C028473,Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)cc1,[M+H]+,396311,396313,531.26357,12,15.0,Cc1c(-c2ccc(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)cc2)scn1,7 +pos,test,4281,POS-C028479,Cc1ncsc1C(=O)N1CCC(CC(=O)O)CC1,[M+H]+,29431,29433,269.09544,60,20.0,Cc1c(C(=O)N2CCC(CC(=O)O)CC2)scn1,4 +pos,test,4282,POS-C028484,Cc1ncsc1C(=O)N1C[C@@H](C(=O)O)[C@H](c2ccccc2)C1,[M+H]+,127207,127209,317.09544,29,45.0,Cc1c(C(=O)N2C[C@@H](C(=O)O)[C@H](c3ccccc3)C2)scn1,4 +pos,test,4283,POS-C028486,Cc1ncsc1C(=O)N[C@H](C(=O)O)C(C)(C)C,[M+H]+,17431,17433,257.09544,19,30.0,Cc1c(C(=O)N[C@H](C(=O)O)C(C)(C)C)scn1,7 +pos,test,4284,POS-C028512,Cc1nn(-c2ccc(Nc3ccc(NC(=O)c4c(F)cccc4F)cc3)nn2)c(C)c1C,[M+H]+,546837,546839,435.17394,12,20.0,Cc1nn(-c2ccc(Nc3ccc(NC(=O)c4c(F)cccc4F)cc3)nn2)c(C)c1C,9 +pos,test,4285,POS-C028515,Cc1nn(-c2cccc(Cl)c2)c(C(F)F)c1C(=O)O,[M+H]+,506519,506521,287.03934,62,20.0,Cc1nn(-c2cc(Cl)ccc2)c(C(F)F)c1C(=O)O,7 +pos,test,4286,POS-C028522,Cc1nn(-c2ccccc2)c(C)c1/C=N/NC(=O)c1ccccn1,[M+H]+,528839,528841,320.15059,30,60.0,Cc1nn(-c2ccccc2)c(C)c1/C=N/NC(=O)c1ccccn1,7 +pos,test,4287,POS-C028528,Cc1nn(-c2ccccc2)c(C)c1S(=O)(=O)N1CCC(C(=O)N2CCc3ccccc3C2)CC1,[M+H]+,387254,387256,479.21114,36,60.0,Cc1nn(-c2ccccc2)c(C)c1S(=O)(=O)N1CCC(C(=O)N2CCc3ccccc3C2)CC1,7 +pos,test,4288,POS-C028535,Cc1nn(-c2ccccc2)c2nc3c(cc12)C(=O)NC(c1cccs1)N3,[M+H]+,240678,240680,362.10701,18,20.0,Cc1nn(-c2ccccc2)c2nc3c(cc12)C(=O)NC(c1cccs1)N3,7 +pos,test,4289,POS-C028539,Cc1nn(-c2ccccc2)c2sc(C(=O)N3CCOCC3)cc12,[M+H]+,167493,167495,328.11142,4,20.0,Cc1nn(-c2ccccc2)c2sc(C(=O)N3CCOCC3)cc12,7 +pos,test,4290,POS-C028555,Cc1nn(-c2nc3ccccc3n2C)c2c1C(c1cccc(F)c1F)CC(=O)N2,[M+H]+,304062,304064,394.14739,150,20.0,Cc1nn(-c2nc3ccccc3n2C)c2c1C(c1c(F)c(F)ccc1)CC(=O)N2,4 +pos,test,4291,POS-C028568,Cc1nn(C(C)C)c(C)c1NS(=O)(=O)c1ccc(Br)cc1,[M+H]+,70640,70642,372.03759,15,20.0,Cc1nn(C(C)C)c(C)c1NS(=O)(=O)c1ccc(Br)cc1,7 +pos,test,4292,POS-C028577,Cc1nn(C(F)F)c(C)c1CC(=O)NCCC1CCN(C)CC1,[M+H]+,154027,154029,329.21474,23,60.0,Cc1nn(C(F)F)c(C)c1CC(=O)NCCC1CCN(C)CC1,7 +pos,test,4293,POS-C028581,Cc1nn(C)c(-n2ccnc2C)c1C(=O)N[C@@H](C)CN(C)C,[M+H]+,114016,114018,305.20844,45,30.0,Cc1nn(C)c(-n2ccnc2C)c1C(=O)N[C@@H](C)CN(C)C,7 +pos,test,4294,POS-C028591,Cc1nn(C)c(C(=O)NNC(=O)c2ccc3c(c2)OCO3)c1Cl,[M+H]+,59103,59105,337.06981,12,30.0,Cc1nn(C)c(C(=O)NNC(=O)c2ccc3c(c2)OCO3)c1Cl,4 +pos,test,4295,POS-C028592,Cc1nn(C)c(C(=O)NNC(=S)NC2CCCCC2)c1Cl,[M+H]+,508337,508339,330.11498,28,20.0,Cc1nn(C)c(C(=O)NNC(=S)NC2CCCCC2)c1Cl,4 +pos,test,4296,POS-C028594,Cc1nn(C)c(C(F)F)c1C(=O)O,[M+H]+,433668,433670,191.06266,26,60.0,Cc1nn(C)c(C(F)F)c1C(=O)O,7 +pos,test,4297,POS-C028611,Cc1nn(C)c(C)c1C(=O)NCCc1ccc(-c2cccs2)s1,[M+H]+,176698,176700,346.10423,35,60.0,Cc1nn(C)c(C)c1C(=O)NCCc1ccc(-c2cccs2)s1,7 +pos,test,4298,POS-C028616,Cc1nn(C)c(C)c1C(=O)NCc1nccnc1-c1ccsc1,[M+H]+,132175,132177,328.12266,10,15.0,Cc1nn(C)c(C)c1C(=O)NCc1nccnc1-c1ccsc1,7 +pos,test,4299,POS-C028618,Cc1nn(C)c(C)c1C(=O)Nc1ccc(F)c(C(=O)O)c1,[M+H]+,61291,61293,292.1092,8,20.0,Cc1nn(C)c(C)c1C(=O)Nc1cc(C(=O)O)c(F)cc1,7 +pos,test,4300,POS-C028619,Cc1nn(C)c(C)c1C(=O)Nc1ccc2c(c1)N(C)S(=O)(=O)N2C,[M+H]+,104226,104228,350.12814,20,30.0,Cc1nn(C)c(C)c1C(=O)Nc1ccc2c(c1)N(C)S(=O)(=O)N2C,7 +pos,test,4301,POS-C028624,Cc1nn(C)c(C)c1CC(=O)N(CC(=O)O)CC1CC1,[M+H]+,76843,76845,280.16557,59,45.0,Cc1nn(C)c(C)c1CC(=O)N(CC(=O)O)CC1CC1,7 +pos,test,4302,POS-C028626,Cc1nn(C)c(C)c1CC(=O)O,[M+H]+,558544,558546,169.09715,43,30.0,Cc1nn(C)c(C)c1CC(=O)O,8 +pos,test,4303,POS-C028633,Cc1nn(C)c(C)c1CNC(=O)c1[nH]c2ccccc2c1NC(=O)c1ccc(Cl)cc1,[M+H]+,350500,350502,436.15348,16,20.0,Cc1nn(C)c(C)c1CNC(=O)c1c(NC(=O)c2ccc(Cl)cc2)c2ccccc2[nH]1,4 +pos,test,4304,POS-C028639,Cc1nn(C)c(C)c1OCC(=O)O,[M+H]+,435822,435824,185.09207,19,20.0,Cc1nn(C)c(C)c1OCC(=O)O,7 +pos,test,4305,POS-C028640,Cc1nn(C)c(C)c1S(=O)(=O)N(C)C1CN(c2ccccn2)C1,[M+H]+,460103,460105,336.14887,45,20.0,Cc1nn(C)c(C)c1S(=O)(=O)N(C)C1CN(c2ccccn2)C1,7 +pos,test,4306,POS-C028648,Cc1nn(C)c(C)c1S(=O)(=O)N1CCC(COc2cc(-c3ccccc3)ncn2)CC1,[M+H]+,342509,342511,442.19074,16,60.0,Cc1nn(C)c(C)c1S(=O)(=O)N1CCC(COc2cc(-c3ccccc3)ncn2)CC1,7 +pos,test,4307,POS-C028656,Cc1nn(C)c(C)c1S(=O)(=O)NC1CCN(C2CCOCC2)C1,[M+H]+,114915,114917,343.17984,68,60.0,Cc1nn(C)c(C)c1S(=O)(=O)NC1CCN(C2CCOCC2)C1,7 +pos,test,4308,POS-C028657,Cc1nn(C)c(C)c1S(=O)(=O)NC1CN(c2cnccn2)C1,[M+H]+,452408,452410,323.12847,35,20.0,Cc1nn(C)c(C)c1S(=O)(=O)NC1CN(c2cnccn2)C1,7 +pos,test,4309,POS-C028659,Cc1nn(C)c(C)c1S(=O)(=O)NCC1(O)CCCc2occc21,[M+H]+,108890,108892,340.13255,92,20.0,Cc1nn(C)c(C)c1S(=O)(=O)NCC1(O)CCCc2occc21,4 +pos,test,4310,POS-C028664,Cc1nn(C)c2c1C(c1ccc(C(F)(F)F)cc1)C(C#N)=C(N)O2,[M+H]+,119034,119036,335.11142,150,20.0,Cc1nn(C)c2c1C(c1ccc(C(F)(F)F)cc1)C(C#N)=C(N)O2,4 +pos,test,4311,POS-C028683,Cc1nn(C)cc1-c1nc2ncc(Cl)c(N3CCN(Cc4ccc(Cl)cc4)CC3)c2[nH]1,[M+H]+,490038,490040,456.14648,150,20.0,Cc1nn(C)cc1-c1nc2ncc(Cl)c(N3CCN(Cc4ccc(Cl)cc4)CC3)c2[nH]1,7 +pos,test,4312,POS-C028685,Cc1nn(C)cc1/C=N/NC(=O)c1ccc(Cn2cc(Cl)cn2)cc1,[M+H]+,166386,166388,357.12251,11,20.0,Cc1nn(C)cc1/C=N/NC(=O)c1ccc(Cn2cc(Cl)cn2)cc1,4 +pos,test,4313,POS-C028688,Cc1nn(C)cc1C(=O)Nc1ccn(Cc2c(F)cccc2Cl)n1,[M+H]+,122490,122492,348.10219,14,30.0,Cc1nn(C)cc1C(=O)Nc1ccn(Cc2c(F)cccc2Cl)n1,7 +pos,test,4314,POS-C028695,Cc1nn(C)cc1CN(C)C(=O)COc1ccc2ccccc2c1,[M+H]+,255989,255991,324.17065,18,20.0,Cc1nn(C)cc1CN(C)C(=O)COc1ccc2ccccc2c1,7 +pos,test,4315,POS-C028698,Cc1nn(C)cc1CN1CCC2CN(c3ccc(C(F)(F)F)cn3)CC21,[M+H]+,223738,223740,366.19001,5,30.0,Cc1nn(C)cc1CN1CCC2CN(c3ccc(C(F)(F)F)cn3)CC21,7 +pos,test,4316,POS-C028702,Cc1nn(C)cc1S(=O)(=O)NC(=O)CC1CCC(C)(C)CC1,[M+H]+,114367,114369,328.16894,41,20.0,Cc1nn(C)cc1S(=O)(=O)NC(=O)CC1CCC(C)(C)CC1,4 +pos,test,4317,POS-C028707,Cc1nn(C2CCOCC2)cc1C(=O)O,[M+H]+,4430,4432,211.10772,20,15.0,Cc1nn(C2CCOCC2)cc1C(=O)O,7 +pos,test,4318,POS-C028711,Cc1nn(C2CCS(=O)(=O)C2)c2ncc(-c3ccncc3)cc12,[M+H]+,127961,127963,329.10667,14,20.0,Cc1nn(C2CCS(=O)(=O)C2)c2c1cc(-c1ccncc1)cn2,7 +pos,test,4319,POS-C028726,Cc1nn(CC(=O)O)c(C)c1Cl,[M+H]+,434166,434168,189.04253,25,30.0,Cc1nn(CC(=O)O)c(C)c1Cl,7 +pos,test,4320,POS-C028729,Cc1nn(CC(=O)O)cc1-c1ccccc1,[M+H]+,24223,24225,217.09715,38,60.0,Cc1nn(CC(=O)O)cc1-c1ccccc1,7 +pos,test,4321,POS-C028734,Cc1nn(CC(F)(F)F)c(C)c1CC(=O)NCC1CCCN(C)C1,[M+H]+,153408,153410,347.20532,22,60.0,Cc1nn(CC(F)(F)F)c(C)c1CC(=O)NCC1CCCN(C)C1,6 +pos,test,4322,POS-C028736,Cc1nn(CC(F)(F)F)cc1C(=O)Nc1ccc2c(c1)C(=O)NCC2,[M+H]+,516268,516270,353.12199,8,20.0,Cc1nn(CC(F)(F)F)cc1C(=O)Nc1cc2c(cc1)CCNC2=O,4 +pos,test,4323,POS-C028742,Cc1nn(CCC(=O)NNC(=S)Nc2cccc(Cl)c2)c(C)c1Br,[M+H]+,94794,94796,430.00985,40,30.0,Cc1nn(CCC(=O)NNC(=S)Nc2cc(Cl)ccc2)c(C)c1Br,4 +pos,test,4324,POS-C028754,Cc1nn(CCNC(=O)c2c(-c3ccccc3Cl)noc2C)c(C)c1-c1ccco1,[M+H]+,332463,332465,425.13749,17,20.0,Cc1nn(CCNC(=O)c2c(-c3ccccc3Cl)noc2C)c(C)c1-c1ccco1,7 +pos,test,4325,POS-C028759,Cc1nn(CCNC(=O)c2ccccc2C(F)(F)F)c(C)c1-c1cccs1,[M+H]+,245276,245278,394.11954,7,20.0,Cc1nn(CCNC(=O)c2ccccc2C(F)(F)F)c(C)c1-c1cccs1,7 +pos,test,4326,POS-C028762,Cc1nn(CCNC(=O)c2ccccc2SC(F)F)c(C)c1-c1ccco1,[M+H]+,248574,248576,392.12388,18,60.0,Cc1nn(CCNC(=O)c2ccccc2SC(F)F)c(C)c1-c1ccco1,4 +pos,test,4327,POS-C028777,Cc1nn(CCO)c(C)c1C(=O)O,[M+H]+,435809,435811,185.09207,36,60.0,Cc1nn(CCO)c(C)c1C(=O)O,8 +pos,test,4328,POS-C028788,Cc1nn(Cc2cccc(C(=O)N/N=C/c3cccc4cccnc34)c2)c(C)c1Cl,[M+H]+,348874,348876,418.14291,150,20.0,Cc1nn(Cc2cc(C(=O)N/N=C/c3c4ncccc4ccc3)ccc2)c(C)c1Cl,7 +pos,test,4329,POS-C028795,Cc1nn(Cc2ccccc2Cl)c(C)c1NC(=O)C(F)(F)F,[M+H]+,58753,58755,332.0772,49,20.0,Cc1nn(Cc2ccccc2Cl)c(C)c1NC(=O)C(F)(F)F,7 +pos,test,4330,POS-C028801,Cc1nn2c(CNC3CCOC4(CCOCC4)C3)c(C)nc2s1,[M+H]+,521141,521143,337.16927,139,20.0,Cc1nn2c(CNC3CCOC4(CCOCC4)C3)c(C)nc2s1,4 +pos,test,4331,POS-C028817,Cc1nnc(-c2c(C)[nH]c(C)c2S(=O)(=O)N2CCCC(C)C2)o1,[M+H]+,111222,111224,339.14854,49,60.0,Cc1nnc(-c2c(C)[nH]c(C)c2S(=O)(=O)N2CCCC(C)C2)o1,12 +pos,test,4332,POS-C028829,Cc1nnc(-c2ccc(S(=O)(=O)NCc3ccco3)o2)o1,[M+H]+,22776,22778,310.04922,75,20.0,Cc1nnc(-c2ccc(S(=O)(=O)NCc3ccco3)o2)o1,4 +pos,test,4333,POS-C028832,Cc1nnc(-c2ccc3ccn(CC(=O)Nc4ccccc4F)c3c2)o1,[M+H]+,240118,240120,351.12518,9,20.0,Cc1nnc(-c2ccc3ccn(CC(=O)Nc4ccccc4F)c3c2)o1,7 +pos,test,4334,POS-C028834,Cc1nnc(-c2cccc(Cl)c2)nc1N1CCC(C)CC1,[M+H]+,136856,136858,303.1371,150,20.0,Cc1c(N2CCC(C)CC2)nc(-c2cc(Cl)ccc2)nn1,11 +pos,test,4335,POS-C028838,Cc1nnc(-c2sc(NC(=O)[C@H](C(C)C)n3c(=O)[nH]c4ccccc4c3=O)nc2C)o1,[M+H]+,283684,283686,441.13395,36,20.0,Cc1nnc(-c2c(C)nc(NC(=O)[C@H](C(C)C)n3c(=O)[nH]c4ccccc4c3=O)s2)o1,4 +pos,test,4336,POS-C028845,Cc1nnc(C2CCCN(c3nccc(C(F)(F)F)n3)C2)o1,[M+H]+,41587,41589,314.12232,15,20.0,Cc1nnc(C2CCCN(c3nccc(C(F)(F)F)n3)C2)o1,7 +pos,test,4337,POS-C028853,Cc1nnc(CCC(=O)O)n1C,[M+H]+,431304,431306,170.0924,25,45.0,Cc1nnc(CCC(=O)O)n1C,7 +pos,test,4338,POS-C028855,Cc1nnc(CN2CC3CN(c4ccc(C#N)cn4)CC3C2)o1,[M+H]+,518378,518380,311.16148,23,30.0,Cc1nnc(CN2CC3CN(c4ccc(C#N)cn4)CC3C2)o1,7 +pos,test,4339,POS-C028857,Cc1nnc(CN2CCC(Oc3ccncc3Br)C2)n1C,[M+H]+,70649,70651,352.07675,113,20.0,Cc1nnc(CN2CCC(Oc3c(Br)cncc3)C2)n1C,4 +pos,test,4340,POS-C028868,Cc1nnc(CNCCN2C(=O)c3cccc4c(N(C)C)ccc(c34)C2=O)s1,[M+H]+,285424,285426,396.14887,14,30.0,Cc1nnc(CNCCN2C(=O)c3cccc4c(N(C)C)ccc(c34)C2=O)s1,15 +pos,test,4341,POS-C028871,Cc1nnc(Cc2ccc(C(=O)N3CCCC3)cc2)o1,[M+H]+,96264,96266,272.13935,56,20.0,Cc1nnc(Cc2ccc(C(=O)N3CCCC3)cc2)o1,4 +pos,test,4342,POS-C028877,Cc1nnc(N2CC(NC(=O)C3(c4ccc(F)cc4)CC3)C2)s1,[M+H]+,130639,130641,333.11799,78,20.0,Cc1nnc(N2CC(NC(=O)C3(c4ccc(F)cc4)CC3)C2)s1,7 +pos,test,4343,POS-C028883,Cc1nnc(N2CC(NC(=O)Cc3cn(C)c4ccccc34)C2)s1,[M+H]+,177703,177705,342.13831,43,20.0,Cc1nnc(N2CC(NC(=O)Cc3cn(C)c4ccccc34)C2)s1,8 +pos,test,4344,POS-C028885,Cc1nnc(N2CC(NC(=O)Nc3cccc(Cl)c3)C2)s1,[M+H]+,41290,41292,324.06804,16,20.0,Cc1nnc(N2CC(NC(=O)Nc3cccc(Cl)c3)C2)s1,7 +pos,test,4345,POS-C028887,Cc1nnc(N2CC(NC(=O)c3c(F)cccc3F)C2)s1,[M+H]+,37999,38001,311.07726,10,20.0,Cc1nnc(N2CC(NC(=O)c3c(F)cccc3F)C2)s1,7 +pos,test,4346,POS-C028888,Cc1nnc(N2CC(NC(=O)c3cc(F)cc(Cl)c3)C2)s1,[M+H]+,507054,507056,327.04771,44,45.0,Cc1nnc(N2CC(NC(=O)c3cc(F)cc(Cl)c3)C2)s1,7 +pos,test,4347,POS-C028898,Cc1nnc(N2CC(Nc3ncc(C(F)(F)F)cc3Cl)C2)s1,[M+H]+,505244,505246,350.04485,30,60.0,Cc1nnc(N2CC(Nc3ncc(C(F)(F)F)cc3Cl)C2)s1,7 +pos,test,4348,POS-C028905,Cc1nnc(N2CCC3CN(c4ccc(C(F)(F)F)cn4)CC32)s1,[M+H]+,457228,457230,356.11513,69,20.0,Cc1nnc(N2CCC3CN(c4ccc(C(F)(F)F)cn4)CC32)s1,4 +pos,test,4349,POS-C028907,Cc1nnc(N2CCCC(N3CCCC3=O)C2)o1,[M+H]+,31556,31558,251.15025,49,60.0,Cc1nnc(N2CCCC(N3CCCC3=O)C2)o1,7 +pos,test,4350,POS-C028916,Cc1nnc(N2C[C@@H](C)N(CCO)[C@@H](C)C2)nc1C,[M+H]+,508518,508520,266.19754,62,60.0,Cc1c(C)nc(N2C[C@@H](C)N(CCO)[C@@H](C)C2)nn1,7 +pos,test,4351,POS-C028938,Cc1nnc(SC(C(=O)O)c2ccccc2)c2ccccc12,[M+H]+,465858,465860,311.08488,32,20.0,Cc1nnc(SC(C(=O)O)c2ccccc2)c2ccccc12,4 +pos,test,4352,POS-C028951,Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)Cn4cc(Cl)c(=O)c(Cl)c4)[C@H]3SC2)s1,[M+H]+,201232,201234,547.96851,18,20.0,Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)Cn4cc(Cl)c(=O)c(Cl)c4)[C@H]3SC2)s1,12 +pos,test,4353,POS-C028961,Cc1nnc2c(N3CC(Cn4cc(Cl)cn4)C3)nccn12,[M+H]+,507339,507341,304.1072,76,20.0,Cc1nnc2c(N3CC(Cn4cc(Cl)cn4)C3)nccn12,4 +pos,test,4354,POS-C028971,Cc1nnc2c(N3CCOC(C(=O)N4CCSCC4)C3)nccn12,[M+H]+,107340,107342,349.14412,7,20.0,Cc1nnc2c(N3CCOC(C(=O)N4CCSCC4)C3)nccn12,7 +pos,test,4355,POS-C028983,Cc1nnc2ccc(C(=O)O)cn12,[M+H]+,438031,438033,178.0611,130,20.0,Cc1nnc2ccc(C(=O)O)cn12,7 +pos,test,4356,POS-C028985,Cc1nnc2ccc(N3CC(Cn4nc5c(cc4=O)CCC5)C3)nn12,[M+H]+,177834,177836,338.17238,91,20.0,Cc1nnc2ccc(N3CC(Cn4nc5c(cc4=O)CCC5)C3)nn12,7 +pos,test,4357,POS-C028988,Cc1nnc2ccc(N3CC4CN(C(=O)Cc5cccc(C(F)(F)F)c5)CC4C3)nn12,[M+H]+,310611,310613,431.18017,3,20.0,Cc1nnc2ccc(N3CC4CN(C(=O)Cc5cccc(C(F)(F)F)c5)CC4C3)nn12,5 +pos,test,4358,POS-C028990,Cc1nnc2ccc(N3CC4CN(c5cccnc5C#N)CC4C3)nn12,[M+H]+,473357,473359,347.17272,113,60.0,Cc1nnc2ccc(N3CC4CN(c5cccnc5C#N)CC4C3)nn12,4 +pos,test,4359,POS-C028999,Cc1nnc2ccc(NCC(c3ccco3)N3CCCCC3)nn12,[M+H]+,188953,188955,327.19279,147,60.0,Cc1nnc2ccc(NCC(c3ccco3)N3CCCCC3)nn12,4 +pos,test,4360,POS-C029011,Cc1nnc2n1CC(C(=O)O)CC2,[M+H]+,435354,435356,182.0924,18,20.0,Cc1nnc2CCC(C(=O)O)Cn12,7 +pos,test,4361,POS-C029013,Cc1nnc2n1CC(NC(=O)Nc1cccc(CN3CCCCC3=O)c1)CC2,[M+H]+,540403,540405,383.219,26,60.0,Cc1nnc2CCC(NC(=O)Nc3cccc(CN4CCCCC4=O)c3)Cn12,7 +pos,test,4362,POS-C029021,Cc1nnc2sc(-c3cccc(NC(=O)c4cccnc4)c3)nn12,[M+H]+,515578,515580,337.08661,8,20.0,Cc1nnc2sc(-c3cccc(NC(=O)c4cccnc4)c3)nn12,4 +pos,test,4363,POS-C029022,Cc1nnc2sc(-c3cnn(-c4ccccn4)c3C(F)(F)F)nn12,[M+H]+,453034,453036,352.05867,63,45.0,Cc1nnc2sc(-c3c(C(F)(F)F)n(-c4ccccn4)nc3)nn12,7 +pos,test,4364,POS-C029023,Cc1nnc2sc(=C(O)c3ccc(F)cc3)c(=O)n2c1=O,[M+H]+,54341,54343,306.03432,25,60.0,Cc1nnc2sc(=C(O)c3ccc(F)cc3)c(=O)n2c1=O,4 +pos,test,4365,POS-C029024,Cc1nnc2sc(C(=O)NCc3ccc(S(=O)(=O)C(F)(F)F)cc3)c(N)c2c1C,[M+H]+,161830,161832,445.06104,14,45.0,Cc1nnc2sc(C(=O)NCc3ccc(S(=O)(=O)C(F)(F)F)cc3)c(N)c2c1C,7 +pos,test,4366,POS-C029035,Cc1nnnn1-c1cc(NC(=O)NCC(O)c2ccc(F)cc2)ccc1F,[M+H]+,163933,163935,375.13756,150,20.0,Cc1nnnn1-c1c(F)ccc(NC(=O)NCC(O)c2ccc(F)cc2)c1,4 +pos,test,4367,POS-C029036,Cc1nnnn1-c1ccc(C(=O)N2CCCC2C(=O)N(C)C)c(F)c1,[M+H]+,137606,137608,347.16263,49,20.0,Cc1nnnn1-c1cc(F)c(C(=O)N2CCCC2C(=O)N(C)C)cc1,4 +pos,test,4368,POS-C029047,Cc1nnsc1C(=O)N1CCN(c2ccccn2)CC1,[M+H]+,43928,43930,290.10701,150,20.0,Cc1c(C(=O)N2CCN(c3ccccn3)CC2)snn1,4 +pos,test,4369,POS-C029055,Cc1noc(-c2ccc(CSCCC(=O)O)cc2)c1NC(=O)OC(C)c1ccccc1Cl,[M+H]+,351904,351906,475.1089,13,15.0,Cc1noc(-c2ccc(CSCCC(=O)O)cc2)c1NC(=O)OC(C)c1ccccc1Cl,7 +pos,test,4370,POS-C029065,Cc1noc(-c2cncnc2Nc2ccc(Br)c(C)c2)n1,[M+H]+,57011,57013,346.0298,3,30.0,Cc1noc(-c2cncnc2Nc2cc(C)c(Br)cc2)n1,15 +pos,test,4371,POS-C029073,Cc1noc(C)c1-c1cc(O)cc(C(O)c2cccnc2)c1,[M+H]+,164754,164756,297.12337,150,20.0,Cc1noc(C)c1-c1cc(C(O)c2cnccc2)cc(O)c1,4 +pos,test,4372,POS-C029081,Cc1noc(C)c1-c1ccc2[nH]c(=O)n3c2c1OC[C@@H]3c1ccccn1,[M+H]+,242133,242135,349.12952,150,20.0,Cc1noc(C)c1-c1c2OC[C@H](c3ccccn3)n3c(=O)[nH]c(c23)cc1,4 +pos,test,4373,POS-C029082,Cc1noc(C)c1-c1cnc2c(-c3ccc(C(=O)O)cc3)cn([C@@H](C)c3ccccn3)c2c1,[M+H]+,383708,383710,439.17647,5,20.0,Cc1noc(C)c1-c1cnc2c(-c3ccc(C(=O)O)cc3)cn([C@@H](C)c3ccccn3)c2c1,6 +pos,test,4374,POS-C029086,Cc1noc(C)c1C(=O)N1C[C@@H](N)[C@H](c2ccccc2)C1,[M+H]+,137829,137831,286.155,18,20.0,Cc1noc(C)c1C(=O)N1C[C@@H](N)[C@H](c2ccccc2)C1,7 +pos,test,4375,POS-C029088,Cc1noc(C)c1C(=O)NC1(C(=O)O)CCc2ccccc21,[M+H]+,127493,127495,301.11828,23,60.0,Cc1noc(C)c1C(=O)NC1(C(=O)O)CCc2ccccc21,4 +pos,test,4376,POS-C029093,Cc1noc(C)c1C(=O)NCCc1ccc(-c2cnn(C)c2)cc1,[M+H]+,218740,218742,325.1659,81,60.0,Cc1noc(C)c1C(=O)NCCc1ccc(-c2cnn(C)c2)cc1,7 +pos,test,4377,POS-C029099,Cc1noc(C)c1C(C)(C)NC(=O)c1ccc(Br)cn1,[M+H]+,65067,65069,338.04987,30,60.0,Cc1noc(C)c1C(C)(C)NC(=O)c1ncc(Br)cc1,4 +pos,test,4378,POS-C029100,Cc1noc(C)c1C(C)(C)NC(=O)c1cnn(C(C)C)c1,[M+H]+,111032,111034,291.18155,61,20.0,Cc1noc(C)c1C(C)(C)NC(=O)c1cn(C(C)C)nc1,4 +pos,test,4379,POS-C029105,Cc1noc(C)c1C(c1ccccc1)S(=O)(=O)c1ccccc1,[M+H]+,208223,208225,328.10019,11,20.0,Cc1noc(C)c1C(c1ccccc1)S(=O)(=O)c1ccccc1,7 +pos,test,4380,POS-C029108,Cc1noc(C)c1CC(=O)N(C)CC1Cc2ccccc2CO1,[M+H]+,224532,224534,315.17032,15,20.0,Cc1noc(C)c1CC(=O)N(C)CC1Cc2ccccc2CO1,4 +pos,test,4381,POS-C029116,Cc1noc(C)c1CC(=O)NC1(CO)CCCC1,[M+H]+,51111,51113,253.15467,48,60.0,Cc1noc(C)c1CC(=O)NC1(CO)CCCC1,4 +pos,test,4382,POS-C029124,Cc1noc(C)c1CC(=O)NCCn1nc(C(F)(F)F)ccc1=O,[M+H]+,63648,63650,345.1169,18,20.0,Cc1noc(C)c1CC(=O)NCCn1nc(C(F)(F)F)ccc1=O,4 +pos,test,4383,POS-C029125,Cc1noc(C)c1CC(=O)NCc1cc(-c2ccccc2)on1,[M+H]+,167794,167796,312.13427,21,30.0,Cc1noc(C)c1CC(=O)NCc1cc(-c2ccccc2)on1,7 +pos,test,4384,POS-C029138,Cc1noc(C)c1CCC(=O)N1CCCN(C2CCOC2)CC1,[M+H]+,196542,196544,322.21252,52,60.0,Cc1noc(C)c1CCC(=O)N1CCCN(C2CCOC2)CC1,7 +pos,test,4385,POS-C029162,Cc1noc(C)c1CN1CCOc2ccccc2C1C(=O)O,[M+H]+,517783,517785,303.13393,34,20.0,Cc1noc(C)c1CN1CCOc2ccccc2C1C(=O)O,4 +pos,test,4386,POS-C029163,Cc1noc(C)c1CN1c2ccccc2N(C2CC2)S1(=O)=O,[M+H]+,96820,96822,320.10634,91,60.0,Cc1noc(C)c1CN1c2ccccc2N(C2CC2)S1(=O)=O,6 +pos,test,4387,POS-C029165,Cc1noc(C)c1CNC(=O)Cc1cccc(Cl)c1,[M+H]+,509677,509679,279.08948,30,30.0,Cc1noc(C)c1CNC(=O)Cc1cc(Cl)ccc1,4 +pos,test,4388,POS-C029175,Cc1noc(C)c1S(=O)(=O)N1CC(n2nc(-c3ccc(Cl)cc3)ccc2=O)C1,[M+H]+,205967,205969,421.07318,7,20.0,Cc1noc(C)c1S(=O)(=O)N1CC(n2nc(-c3ccc(Cl)cc3)ccc2=O)C1,4 +pos,test,4389,POS-C029179,Cc1noc(C)c1S(=O)(=O)NC(=O)C1CC(=O)N(C2CCCCC2)C1,[M+H]+,151135,151137,370.14312,53,20.0,Cc1noc(C)c1S(=O)(=O)NC(=O)C1CC(=O)N(C2CCCCC2)C1,4 +pos,test,4390,POS-C029195,Cc1noc(C2CCCN(C(=O)NCCN3CCc4ccccc4C3)C2)n1,[M+H]+,298183,298185,370.22375,4,30.0,Cc1noc(C2CCCN(C(=O)NCCN3CCc4ccccc4C3)C2)n1,7 +pos,test,4391,POS-C029210,Cc1noc(C2CCN(CC(=O)Nc3ccccc3C(=O)NCC(C)C)CC2)n1,[M+H]+,325373,325375,400.23432,33,60.0,Cc1noc(C2CCN(CC(=O)Nc3ccccc3C(=O)NCC(C)C)CC2)n1,7 +pos,test,4392,POS-C029212,Cc1noc(C2CCN(Cc3cn(C)nc3C3CCCC3)CC2)n1,[M+H]+,236296,236298,330.22884,20,60.0,Cc1noc(C2CCN(Cc3cn(C)nc3C3CCCC3)CC2)n1,5 +pos,test,4393,POS-C029213,Cc1noc(C2CN(C(=O)NCc3cccc4ccccc34)C2)n1,[M+H]+,473118,473120,323.15025,12,20.0,Cc1noc(C2CN(C(=O)NCc3cccc4ccccc34)C2)n1,4 +pos,test,4394,POS-C029232,Cc1noc(CNC(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)n1,[M+H]+,222410,222412,388.16154,16,15.0,Cc1noc(CNC(=O)N2CCC(C(=O)Nc3cc4c(cc3)OCO4)CC2)n1,4 +pos,test,4395,POS-C029243,Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C,[M+H]+,14518,14520,268.07504,23,20.0,Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C,12 +pos,test,4396,POS-C029248,Cc1noc([C@H]2C[C@H](CNc3cnccn3)[C@H](O)C2)n1,[M+H]+,47409,47411,276.1455,22,20.0,Cc1noc([C@H]2C[C@H](CNc3nccnc3)[C@H](O)C2)n1,4 +pos,test,4397,POS-C029254,Cc1noc2nc(C(C)C)cc(C(=O)NCCc3c[nH]c4ccccc34)c12,[M+H]+,313720,313722,363.18155,18,20.0,Cc1noc2c1c(C(=O)NCCc1c[nH]c3ccccc13)cc(C(C)C)n2,4 +pos,test,4398,POS-C029282,Cc1nsc(N2CCN(c3cc(Cl)ccc3C)CC2)n1,[M+H]+,68091,68093,309.09352,23,45.0,Cc1nsc(N2CCN(c3cc(Cl)ccc3C)CC2)n1,7 +pos,test,4399,POS-C029285,Cc1nsc(N2CCN(c3nc(C(C)(C)C)nc(C)c3C)CC2)n1,[M+H]+,196166,196168,347.20124,61,60.0,Cc1nsc(N2CCN(c3nc(C(C)(C)C)nc(C)c3C)CC2)n1,5 +pos,test,4400,POS-C029295,Cc1nscc1C(=O)N(CCC(=O)O)CC1CCCO1,[M+H]+,49053,49055,299.106,89,30.0,Cc1nscc1C(=O)N(CCC(=O)O)CC1CCCO1,4 +pos,test,4401,POS-C029299,Cc1oc(-c2[nH]ncc2C(=O)N2CCCC2)cc1S(=O)(=O)NCCCc1ccccc1,[M+H]+,546047,546049,443.17475,40,60.0,Cc1oc(-c2[nH]ncc2C(=O)N2CCCC2)cc1S(=O)(=O)NCCCc1ccccc1,7 +pos,test,4402,POS-C029311,Cc1oc(-c2ccccc2)nc1CCNC(=O)c1cccc(C#N)c1,[M+H]+,276644,276646,332.13935,26,30.0,Cc1c(CCNC(=O)c2cccc(C#N)c2)nc(-c2ccccc2)o1,4 +pos,test,4403,POS-C029327,Cc1oc(=O)c(C)c(O)c1C,[M+H]+,501568,501570,155.07027,24,60.0,Cc1c(C)c(O)c(C)c(=O)o1,7 +pos,test,4404,POS-C029329,Cc1oc(=O)oc1COC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1(C)C,[M+H]+,316041,316043,462.13295,42,20.0,Cc1c(COC(=O)[C@@H]2N3C(=O)[C@@H](NC(=O)[C@H](N)c4ccccc4)[C@H]3SC2(C)C)oc(=O)o1,7 +pos,test,4405,POS-C029336,Cc1oc(C(C)C)cc1C(=O)NCC1CCCO1,[M+H]+,77535,77537,252.15942,70,20.0,Cc1c(C(=O)NCC2CCCO2)cc(C(C)C)o1,7 +pos,test,4406,POS-C029341,Cc1oc(C2CC2)nc1C(=O)O,[M+H]+,439025,439027,168.06552,150,20.0,Cc1c(C(=O)O)nc(C2CC2)o1,7 +pos,test,4407,POS-C029343,Cc1oc(C2CCN(S(=O)(=O)c3ccccc3F)CC2)nc1C(=O)N(C)C,[M+H]+,224050,224052,396.13878,95,60.0,Cc1c(C(=O)N(C)C)nc(C2CCN(S(=O)(=O)c3ccccc3F)CC2)o1,4 +pos,test,4408,POS-C029344,Cc1oc2c(C)c3oc(=O)c(CC(=O)N4CCC(C(N)=O)CC4)c(C)c3cc2c1C,[M+H]+,355900,355902,411.19145,12,20.0,Cc1c(C)c2c(o1)c(C)c1oc(=O)c(CC(=O)N3CCC(C(N)=O)CC3)c(C)c1c2,4 +pos,test,4409,POS-C029354,Cc1oc2ncn(C)c(=O)c2c1C(=O)N1C[C@@H](CN)[C@H](c2ccccc2)C1,[M+H]+,287712,287714,367.17647,20,20.0,Cc1c(C(=O)N2C[C@@H](CN)[C@H](c3ccccc3)C2)c2c(ncn(C)c2=O)o1,7 +pos,test,4410,POS-C029361,Cc1occc(=O)c1O[C@@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,[M+H]+,193955,193957,421.13405,24,60.0,Cc1c(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c(=O)cco1,4 +pos,test,4411,POS-C029362,Cc1occc1-c1cc(NC(=O)N2CC3CCCCC3C2)no1,[M+H]+,183232,183234,316.16557,42,20.0,Cc1c(-c2cc(NC(=O)N3CC4CCCCC4C3)no2)cco1,7 +pos,test,4412,POS-C029366,Cc1occc1-c1nnc(SCC(=O)N2CCOCC2)o1,[M+H]+,43713,43715,310.0856,18,20.0,Cc1occc1-c1nnc(SCC(=O)N2CCOCC2)o1,4 +pos,test,4413,POS-C029369,Cc1occc1-c1nnc2sc(-c3cccc(N(C)C)c3)nn12,[M+H]+,462021,462023,326.10701,50,20.0,Cc1occc1-c1nnc2sc(-c3cccc(N(C)C)c3)nn12,4 +pos,test,4414,POS-C029383,Cc1ocnc1C(=O)NCc1c(C(=O)O)oc2ccccc12,[M+H]+,84209,84211,301.0819,23,20.0,Cc1c(C(=O)NCc2c(C(=O)O)oc3ccccc23)nco1,4 +pos,test,4415,POS-C029384,Cc1ocnc1C(=O)NCc1cccc(-n2ccc(C(=O)O)n2)c1,[M+H]+,516136,516138,327.10878,59,20.0,Cc1c(C(=O)NCc2cc(-n3ccc(C(=O)O)n3)ccc2)nco1,7 +pos,test,4416,POS-C029385,Cc1ocnc1C(=O)NCc1nc(C(C)(C)C)cs1,[M+H]+,46885,46887,280.11142,109,60.0,Cc1c(C(=O)NCc2nc(C(C)(C)C)cs2)nco1,7 +pos,test,4417,POS-C029387,Cc1ocnc1CNc1ncnc2sc(-c3ccccc3)cc12,[M+H]+,160131,160133,323.09611,28,60.0,Cc1c(CNc2c3cc(-c4ccccc4)sc3ncn2)nco1,7 +pos,test,4418,POS-C029391,Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Nn1cnnc1,[M+H]+,54638,54640,338.02061,72,20.0,Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Nn1cnnc1,4 +pos,test,4419,POS-C029392,Cc1onc(-c2c(Cl)cccc2Cl)c1CNc1cccc(C(=O)c2cn(CCCC(=O)O)c3ccccc23)c1,[M+H]+,405251,405253,562.12949,40,20.0,Cc1c(CNc2cccc(C(=O)c3cn(CCCC(=O)O)c4ccccc34)c2)c(-c2c(Cl)cccc2Cl)no1,4 +pos,test,4420,POS-C029393,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)NC1CCCC1C,[M+H]+,170075,170077,337.11136,15,60.0,Cc1c(C(=O)NC2CCCC2C)c(-c2c(F)cccc2Cl)no1,7 +pos,test,4421,POS-C029404,Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1,[M+H]+,547249,547251,440.16385,23,30.0,Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1,4 +pos,test,4422,POS-C029418,Cc1onc(-c2cccnc2)c1C(=O)N1CCCN(C)CC1,[M+H]+,519165,519167,301.1659,107,20.0,Cc1c(C(=O)N2CCCN(C)CC2)c(-c2cnccc2)no1,7 +pos,test,4423,POS-C029422,Cc1onc(N)c1S(=O)(=O)N1CCN(CC(C)(C)O)C(C)C1,[M+H]+,508560,508562,333.1591,60,20.0,Cc1c(S(=O)(=O)N2CCN(CC(C)(C)O)C(C)C2)c(N)no1,7 +pos,test,4424,POS-C029426,Cc1oncc1C(=O)NCCc1ccc(-c2cnn(C)c2)s1,[M+H]+,94100,94102,317.10667,50,30.0,Cc1c(C(=O)NCCc2ccc(-c3cn(C)nc3)s2)cno1,7 +pos,test,4425,POS-C029432,Cc1oncc1CN1CCC(N(C)c2ncc(Cl)cn2)CC1,[M+H]+,105301,105303,322.14291,37,20.0,Cc1oncc1CN1CCC(N(C)c2ncc(Cl)cn2)CC1,4 +pos,test,4426,POS-C029454,Cc1sc(-n2cnnn2)c(C(=O)NCCc2c[nH]c3ccccc23)c1C,[M+H]+,212071,212073,367.13356,26,20.0,Cc1c(C)c(C(=O)NCCc2c[nH]c3ccccc23)c(-n2cnnn2)s1,4 +pos,test,4427,POS-C029458,Cc1sc(=O)n(CC(=O)N2CCC(N3CCCC3)C2)c1C,[M+H]+,514962,514964,310.15837,9,20.0,Cc1c(C)n(CC(=O)N2CCC(N3CCCC3)C2)c(=O)s1,7 +pos,test,4428,POS-C029461,Cc1sc(C(=O)O)cc1CN1CCCC(C(C)(C)C)CC1,[M+H]+,196824,196826,310.18353,6,20.0,Cc1c(CN2CCCC(C(C)(C)C)CC2)cc(C(=O)O)s1,7 +pos,test,4429,POS-C029469,Cc1sc(CC(=O)N2CCC(O)(Cc3ccncc3)CC2)nc1C(C)C,[M+H]+,484563,484565,374.18967,100,20.0,Cc1c(C(C)C)nc(CC(=O)N2CCC(O)(Cc3ccncc3)CC2)s1,4 +pos,test,4430,POS-C029476,Cc1sc(NC(=O)CCC2CCNC2)nc1-c1ccc2c(c1)CCC2,[M+H]+,295285,295287,356.17911,150,20.0,Cc1c(-c2cc3c(cc2)CCC3)nc(NC(=O)CCC2CCNC2)s1,7 +pos,test,4431,POS-C029503,Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@H](CC(=O)OC(C)(C)C)c1nnc(C)n1-2,[M+H]+,354397,354399,457.14595,72,20.0,Cc1c(C)c2c(s1)-n1c(C)nnc1[C@@H](CC(=O)OC(C)(C)C)N=C2c1ccc(Cl)cc1,4 +pos,test,4432,POS-C029506,Cc1sc2ccn(C)c(=O)c2c1C(=O)NC1CCCCCC1,[M+H]+,186644,186646,319.14747,14,30.0,Cc1sc2ccn(C)c(=O)c2c1C(=O)NC1CCCCCC1,7 +pos,test,4433,POS-C029508,Cc1sc2nc(-c3ccc(C(C)(C)C)cc3)oc(=O)c2c1C,[M+H]+,215412,215414,314.12093,3,20.0,Cc1sc2nc(-c3ccc(C(C)(C)C)cc3)oc(=O)c2c1C,4 +pos,test,4434,POS-C029518,Cc1sc2nc(N3CCN(CC(=O)N4CCOCC4)CC3)n3ncnc3c2c1C,[M+H]+,267905,267907,416.18632,21,20.0,Cc1c(C)c2c(nc(N3CCN(CC(=O)N4CCOCC4)CC3)n3ncnc23)s1,4 +pos,test,4435,POS-C029521,Cc1sc2nc(SCC(=O)NCCOCCO)nc(N)c2c1C,[M+H]+,455280,455282,357.10496,6,20.0,Cc1c(C)c2c(N)nc(SCC(=O)NCCOCCO)nc2s1,6 +pos,test,4436,POS-C029533,Cc1sc2ncnc(N3CCN(c4ccccc4)CC3)c2c1C,[M+H]+,219639,219641,325.14814,131,20.0,Cc1sc2ncnc(N3CCN(c4ccccc4)CC3)c2c1C,4 +pos,test,4437,POS-C029548,ClCc1nn(C2CCOCC2)c2ncccc12,[M+H]+,26247,26249,252.08982,8,15.0,ClCc1nn(C2CCOCC2)c2ncccc12,4 +pos,test,4438,POS-C029560,Clc1ccc(-c2ccc(SCc3cccnc3)nn2)cc1,[M+H]+,460785,460787,314.05132,12,45.0,Clc1ccc(-c2ccc(SCc3cccnc3)nn2)cc1,7 +pos,test,4439,POS-C029564,Clc1ccc(-c2nc(NCc3cccnc3)c3ccccc3n2)cc1,[M+H]+,274440,274442,347.1058,34,60.0,Clc1ccc(-c2nc(NCc3cccnc3)c3ccccc3n2)cc1,5 +pos,test,4440,POS-C029574,Clc1ccc(C(Cn2ccnc2)OCc2ccsc2Cl)c(Cl)c1,[M+H]+,118409,118411,386.98869,23,60.0,Clc1cc(Cl)c(C(Cn2ccnc2)OCc2c(Cl)scc2)cc1,15 +pos,test,4441,POS-C029583,Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1,[M+H]+,532891,532893,411.02508,21,30.0,Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1,12 +pos,test,4442,POS-C029610,Clc1ccc(N2CCN(c3ccc4nncn4n3)CC2)cc1,[M+H]+,89586,89588,315.11195,92,20.0,Clc1ccc(N2CCN(c3ccc4nncn4n3)CC2)cc1,7 +pos,test,4443,POS-C029611,Clc1ccc(N2CCN(c3ccnc(C4CC4)n3)CC2)cc1,[M+H]+,523851,523853,315.1371,74,20.0,Clc1ccc(N2CCN(c3ccnc(C4CC4)n3)CC2)cc1,4 +pos,test,4444,POS-C029624,Clc1ccc(OCc2ccccc2)c(CNCc2ccncc2)c1,[M+H]+,279145,279147,339.12587,26,20.0,Clc1ccc(OCc2ccccc2)c(CNCc2ccncc2)c1,7 +pos,test,4445,POS-C029632,Clc1ccc2c(NCCCCN3CCOCC3)ncnc2c1,[M+H]+,144865,144867,321.14767,13,30.0,Clc1cc2ncnc(NCCCCN3CCOCC3)c2cc1,4 +pos,test,4446,POS-C029635,Clc1ccc2c(c1)C(c1ccccc1Cl)=NCc1nncn1-2,[M+H]+,460579,460581,329.03553,29,45.0,Clc1ccc2c(c1)C(c1ccccc1Cl)=NCc1nncn1-2,4 +pos,test,4447,POS-C029637,Clc1ccc2c(c1)CCc1cccnc1C2=C1CCNCC1,[M+H]+,248154,248156,311.13095,23,20.0,Clc1cc2c(cc1)C(=C1CCNCC1)c1c(cccn1)CC2,15 +pos,test,4448,POS-C029641,Clc1ccc2nc(-c3cccc(Br)c3)[nH]c2c1,[M+H]+,54115,54117,306.96321,19,20.0,Clc1ccc2nc(-c3cccc(Br)c3)[nH]c2c1,11 +pos,test,4449,POS-C029648,Clc1ccc2ncnc(N3C4CCC3c3cn[nH]c3C4)c2c1,[M+H]+,120130,120132,312.10105,74,20.0,Clc1cc2c(N3C4CCC3c3c(C4)[nH]nc3)ncnc2cc1,15 +pos,test,4450,POS-C029660,Clc1cccc(-c2nnc(-c3ccc4c(c3)OCCO4)o2)c1,[M+H]+,116354,116356,315.0531,7,20.0,Clc1cccc(-c2nnc(-c3ccc4c(c3)OCCO4)o2)c1,7 +pos,test,4451,POS-C029675,Clc1cccc(CSc2nnc3ccc(-c4ccco4)nn23)c1,[M+H]+,460687,460689,343.04149,49,45.0,Clc1cccc(CSc2nnc3ccc(-c4ccco4)nn23)c1,4 +pos,test,4452,POS-C029682,Clc1cccc(Cl)c1NC1=NCCN1,[M+H]+,445974,445976,230.02463,16,20.0,Clc1cccc(Cl)c1NC1=NCCN1,24 +pos,test,4453,POS-C029690,Clc1cccc(Nc2nnc(-c3ccccc3)c3ccccc23)c1,[M+H]+,273959,273961,332.0949,36,60.0,Clc1cccc(Nc2nnc(-c3ccccc3)c3ccccc23)c1,4 +pos,test,4454,POS-C029691,Clc1cccc2c(-c3nnnn3-c3ccc4ccccc4c3)c[nH]c12,[M+H]+,238669,238671,346.0854,40,60.0,Clc1cccc2c(-c3nnnn3-c3ccc4ccccc4c3)c[nH]c12,12 +pos,test,4455,POS-C029694,Clc1ccccc1-c1csc2ncnc(NC3CC3)c12,[M+H]+,83379,83381,302.05132,11,20.0,Clc1ccccc1-c1csc2ncnc(NC3CC3)c12,7 +pos,test,4456,POS-C029702,Clc1ccccc1C1CC(c2ccco2)n2ncnc2N1,[M+H]+,512370,512372,301.08506,8,20.0,Clc1ccccc1C1CC(c2ccco2)n2ncnc2N1,7 +pos,test,4457,POS-C029706,Clc1ccccc1COc1ccc(CNCC2CCNCC2)cc1,[M+H]+,294327,294329,345.17282,9,15.0,Clc1ccccc1COc1ccc(CNCC2CCNCC2)cc1,4 +pos,test,4458,POS-C029716,Clc1ccccc1OC1CCN(c2cnccn2)CC1,[M+H]+,91990,91992,290.10547,62,45.0,Clc1ccccc1OC1CCN(c2nccnc2)CC1,7 +pos,test,4459,POS-C029722,Clc1cnc(NC2CN(c3ncnc4ccsc34)C2)nc1,[M+H]+,451120,451122,319.05272,35,30.0,Clc1cnc(NC2CN(c3ncnc4ccsc34)C2)nc1,7 +pos,test,4460,POS-C029729,Clc1cnc(OC2CCN(c3ncnc4c3CCCC4)CC2)nc1,[M+H]+,178712,178714,346.14291,39,60.0,Clc1cnc(OC2CCN(c3ncnc4c3CCCC4)CC2)nc1,7 +pos,test,4461,POS-C029732,Clc1cnccc1N1CC(N2CCc3sccc3C2)C1,[M+H]+,92246,92248,306.08262,13,45.0,Clc1cnccc1N1CC(N2CCc3sccc3C2)C1,7 +pos,test,4462,POS-C029746,Clc1nc(N2CCOCC2)c2sc(CN3CCN(CC4CC4)CC3)cc2n1,[M+H]+,268159,268161,408.16193,107,20.0,Clc1nc(N2CCOCC2)c2sc(CN3CCN(CC4CC4)CC3)cc2n1,9 +pos,test,4463,POS-C029750,Cn1/c(=N/NC(=O)Nc2ccc(Cl)cc2)sc2ccccc21,[M+H]+,85397,85399,333.05714,36,60.0,Cn1/c(=N/NC(=O)Nc2ccc(Cl)cc2)sc2ccccc21,4 +pos,test,4464,POS-C029755,Cn1c(-c2cccc3cccnc23)nnc1N1CCCC1,[M+H]+,131601,131603,280.15567,59,20.0,Cn1c(-c2c3ncccc3ccc2)nnc1N1CCCC1,5 +pos,test,4465,POS-C029768,Cn1c(=O)[nH]c(=O)c2c1nc(N1CCc3ccccc3C1)n2Cc1ccccc1Cl,[M+H]+,331139,331141,422.13783,65,60.0,Cn1c(=O)[nH]c(=O)c2c1nc(N1CCc3ccccc3C1)n2Cc1ccccc1Cl,7 +pos,test,4466,POS-C029786,Cn1c(=O)c(-c2nc3ccccc3[nH]2)c(Cl)c2cc(Cl)ccc21,[M+H]+,155936,155938,344.03519,55,20.0,Cn1c(=O)c(-c2nc3ccccc3[nH]2)c(Cl)c2cc(Cl)ccc21,7 +pos,test,4467,POS-C029792,Cn1c(=O)c(Oc2ccc(F)cc2F)cc2cnc(NC(CCO)CCO)nc21,[M+H]+,251657,251659,407.15254,41,45.0,Cn1c(=O)c(Oc2c(F)cc(F)cc2)cc2cnc(NC(CCO)CCO)nc21,15 +pos,test,4468,POS-C029811,Cn1c(=O)c2c(SCc3cccc(C(F)(F)F)c3)ccnc2n(C)c1=O,[M+H]+,521946,521948,382.08316,7,20.0,Cn1c(=O)c2c(SCc3cccc(C(F)(F)F)c3)ccnc2n(C)c1=O,4 +pos,test,4469,POS-C029812,Cn1c(=O)c2c(c3ccccc31)OC(C)(C)C=C2,[M+H]+,91516,91518,242.11755,92,20.0,Cn1c(=O)c2c(c3ccccc31)OC(C)(C)C=C2,7 +pos,test,4470,POS-C029817,Cn1c(=O)c2c(nc(NCc3ccco3)n2Cc2ccc(Cl)cc2Cl)n(C)c1=O,[M+H]+,242606,242608,434.07812,15,20.0,Cn1c(=O)c2c(nc(NCc3ccco3)n2Cc2ccc(Cl)cc2Cl)n(C)c1=O,4 +pos,test,4471,POS-C029824,Cn1c(=O)c2c(ncn2CC(=O)Nc2nnc(CC(C)(C)C)s2)n(C)c1=O,[M+H]+,147028,147030,392.14993,25,20.0,Cn1c(=O)c2c(ncn2CC(=O)Nc2nnc(CC(C)(C)C)s2)n(C)c1=O,7 +pos,test,4472,POS-C029827,Cn1c(=O)c2c(ncn2CC(O)CO)n(C)c1=O,[M+H]+,4657,4659,255.10878,25,60.0,Cn1c(=O)c2c(ncn2CC(O)CO)n(C)c1=O,9 +pos,test,4473,POS-C029840,Cn1c(=O)c2cc(C(=O)NCC3CCCO3)sc2n(C)c1=O,[M+H]+,69462,69464,324.10125,19,20.0,Cn1c(=O)c2cc(C(=O)NCC3CCCO3)sc2n(C)c1=O,4 +pos,test,4474,POS-C029844,Cn1c(=O)c2cc(C(=O)Nc3ccc4c(c3)OCCO4)n(Cc3ccccc3)c2n(C)c1=O,[M+H]+,364082,364084,447.1663,10,20.0,Cn1c(=O)c2cc(C(=O)Nc3ccc4c(c3)OCCO4)n(Cc3ccccc3)c2n(C)c1=O,4 +pos,test,4475,POS-C029854,Cn1c(=O)c2sccc2n2c(SCc3cccc(Br)c3)nnc12,[M+H]+,82037,82039,406.96304,19,60.0,Cn1c(=O)c2c(ccs2)n2c(SCc3cc(Br)ccc3)nnc12,4 +pos,test,4476,POS-C029856,Cn1c(=O)cc(C(=O)Nc2ccc(C(N)=O)cc2)c2ccccc21,[M+H]+,202099,202101,322.11862,32,20.0,Cn1c(=O)cc(C(=O)Nc2ccc(C(N)=O)cc2)c2ccccc21,4 +pos,test,4477,POS-C029863,Cn1c(=O)cc(N2CC[C@H](NC(=O)OCC(F)(F)F)C2)[nH]c1=O,[M+H]+,450172,450174,337.11182,3,30.0,Cn1c(=O)cc(N2CC[C@H](NC(=O)OCC(F)(F)F)C2)[nH]c1=O,7 +pos,test,4478,POS-C029868,Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4cnc5ccccc5c4)ccc3ncc21,[M+H]+,405110,405112,470.19754,9,20.0,Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4cc5ccccc5nc4)ccc3ncc21,3 +pos,test,4479,POS-C029871,Cn1c(=O)n(C)c2cc(S(=O)(=O)NC(Cc3c[nH]c4ccccc34)C(=O)O)ccc21,[M+H]+,283505,283507,429.12272,9,15.0,Cn1c(=O)n(C)c2c1ccc(S(=O)(=O)NC(Cc1c[nH]c3ccccc13)C(=O)O)c2,4 +pos,test,4480,POS-C029872,Cn1c(=O)n(C)c2nc(NC(=O)CCC(=O)N3CCC(C)(c4ccccc4)CC3)ccc21,[M+H]+,369577,369579,436.23432,15,20.0,Cn1c(=O)n(C)c2c1ccc(NC(=O)CCC(=O)N1CCC(C)(c3ccccc3)CC1)n2,7 +pos,test,4481,POS-C029874,Cn1c(=O)n(CC(=O)O)c2ccccc21,[M+H]+,613,615,207.07642,39,60.0,Cn1c(=O)n(CC(=O)O)c2ccccc21,7 +pos,test,4482,POS-C029879,Cn1c(=O)n(CCCO)c(=O)c2c1nc(Oc1cccc(Cl)c1)n2Cc1ccc(Cl)cc1,[M+H]+,489293,489295,475.09344,40,20.0,Cn1c(=O)n(CCCO)c(=O)c2c1nc(Oc1cc(Cl)ccc1)n2Cc1ccc(Cl)cc1,4 +pos,test,4483,POS-C029894,Cn1c(C(=O)N2CCN(c3ccncc3)CC2)c[nH]c1=O,[M+H]+,69720,69722,288.1455,15,20.0,Cn1c(C(=O)N2CCN(c3ccncc3)CC2)c[nH]c1=O,7 +pos,test,4484,POS-C029895,Cn1c(C(=O)N2CCOCC2CCO)ccc1-c1ccc(F)cc1,[M+H]+,474670,474672,333.1609,17,20.0,Cn1c(C(=O)N2CCOCC2CCO)ccc1-c1ccc(F)cc1,7 +pos,test,4485,POS-C029896,Cn1c(C(=O)NC2CCCCCC2)cc2sc(Cl)cc21,[M+H]+,514137,514139,311.09794,82,20.0,Cn1c(C(=O)NC2CCCCCC2)cc2sc(Cl)cc21,4 +pos,test,4486,POS-C029910,Cn1c(C(=O)O)cc2ccccc2c1=O,[M+H]+,21143,21145,204.06552,39,45.0,Cn1c(C(=O)O)cc2ccccc2c1=O,7 +pos,test,4487,POS-C029925,Cn1c(C(F)F)nc2cc(C(=O)N3CCCS(=O)(=O)CC3)ccc21,[M+H]+,513625,513627,358.10314,47,20.0,Cn1c(C(F)F)nc2c1ccc(C(=O)N1CCCS(=O)(=O)CC1)c2,4 +pos,test,4488,POS-C029933,Cn1c(C2CC(=O)N(c3ccc(F)cc3)C2)nc2ccccc21,[M+H]+,203726,203728,310.13502,7,20.0,Cn1c(C2CC(=O)N(c3ccc(F)cc3)C2)nc2ccccc21,7 +pos,test,4489,POS-C029941,Cn1c(CCC(=O)O)nc(=O)c2ccccc21,[M+H]+,24422,24424,233.09207,28,30.0,Cn1c(CCC(=O)O)nc(=O)c2ccccc21,7 +pos,test,4490,POS-C029945,Cn1c(CCNC(=O)C23CC4CC(CC(C4)C2)C3)nc2ccc(F)cc21,[M+H]+,321405,321407,356.21327,150,20.0,Cn1c(CCNC(=O)C23CC4CC(CC(C4)C2)C3)nc2c1cc(F)cc2,6 +pos,test,4491,POS-C029948,Cn1c(CCNC(=O)c2ccc(F)cn2)nnc1-c1ccccc1,[M+H]+,164324,164326,326.14116,120,20.0,Cn1c(CCNC(=O)c2ncc(F)cc2)nnc1-c1ccccc1,6 +pos,test,4492,POS-C029964,Cn1c(CNC(=O)N2CCC(F)(F)C(CO)C2)nc2cccc(Cl)c21,[M+H]+,136635,136637,373.12374,5,30.0,Cn1c(CNC(=O)N2CCC(F)(F)C(CO)C2)nc2c1c(Cl)ccc2,7 +pos,test,4493,POS-C029973,Cn1c(CSc2nc3ccccc3s2)n[nH]c1=S,[M+H]+,10890,10892,295.01403,44,20.0,Cn1c(CSc2nc3ccccc3s2)n[nH]c1=S,4 +pos,test,4494,POS-C029983,Cn1c(N2CC3CN(Cc4ccccc4)CC3C2)cc(=O)n(C)c1=O,[M+H]+,265308,265310,341.1972,54,60.0,Cn1c(N2CC3CN(Cc4ccccc4)CC3C2)cc(=O)n(C)c1=O,7 +pos,test,4495,POS-C030012,Cn1c(NC(=O)c2ccc(Br)o2)cc(=O)n(C)c1=O,[M+H]+,10072,10074,327.99274,27,60.0,Cn1c(NC(=O)c2ccc(Br)o2)cc(=O)n(C)c1=O,4 +pos,test,4496,POS-C030036,Cn1c(SCCOc2ccc(Cl)cc2)nnc1-c1ccco1,[M+H]+,86888,86890,336.0568,81,60.0,Cn1c(SCCOc2ccc(Cl)cc2)nnc1-c1ccco1,7 +pos,test,4497,POS-C030037,Cn1c(SCCc2ccccc2)nc2ccsc2c1=O,[M+H]+,88168,88170,303.06203,29,60.0,Cn1c(SCCc2ccccc2)nc2ccsc2c1=O,7 +pos,test,4498,POS-C030039,Cn1c(SCc2c(F)cccc2Cl)nc2ccsc2c1=O,[M+H]+,55197,55199,340.99799,51,20.0,Cn1c(SCc2c(F)cccc2Cl)nc2ccsc2c1=O,4 +pos,test,4499,POS-C030043,Cn1c(SCc2ccccc2Cl)nc2c(c1=O)SCC2,[M+H]+,59016,59018,325.02306,8,20.0,Cn1c(SCc2ccccc2Cl)nc2c(c1=O)SCC2,4 +pos,test,4500,POS-C030047,Cn1c(SCc2nc3ccccc3[nH]2)nc(=O)c2ccccc21,[M+H]+,160192,160194,323.09611,11,20.0,Cn1c(SCc2nc3ccccc3[nH]2)nc(=O)c2ccccc21,7 +pos,test,4501,POS-C030050,Cn1c(Sc2ncc(C#N)c(N)n2)nnc1-c1ccncc1,[M+H]+,36289,36291,311.08219,150,20.0,Cn1c(Sc2ncc(C#N)c(N)n2)nnc1-c1ccncc1,7 +pos,test,4502,POS-C030056,Cn1c2c(s/c1=N/C(=O)c1ccco1)CCc1ccccc1-2,[M+H]+,465828,465830,311.08488,51,60.0,Cn1c2c(CCc3ccccc3-2)s/c1=N/C(=O)c1ccco1,15 +pos,test,4503,POS-C030059,Cn1c2ccccc2c2nnc(SCC(=O)N3CCCCC3)nc21,[M+H]+,177669,177671,342.13831,44,20.0,Cn1c2ccccc2c2nnc(SCC(=O)N3CCCCC3)nc21,4 +pos,test,4504,POS-C030064,Cn1cc(-c2cc(CNC(=O)Cc3ccc(F)cc3F)ccn2)cn1,[M+H]+,203493,203495,343.13649,21,20.0,Cn1cc(-c2cc(CNC(=O)Cc3ccc(F)cc3F)ccn2)cn1,5 +pos,test,4505,POS-C030066,Cn1cc(-c2cc(CNC(=O)Cn3ncccc3=O)ccn2)cn1,[M+H]+,516967,516969,325.14075,28,45.0,Cn1cc(-c2cc(CNC(=O)Cn3ncccc3=O)ccn2)cn1,7 +pos,test,4506,POS-C030068,Cn1cc(-c2cc(Oc3cc(F)c(NC(=O)C4(C(=O)Nc5ccccc5)CC4)cc3F)ccn2)cn1,[M+H]+,383405,383407,490.16852,19,45.0,Cn1cc(-c2nccc(Oc3c(F)cc(NC(=O)C4(C(=O)Nc5ccccc5)CC4)c(F)c3)c2)cn1,7 +pos,test,4507,POS-C030069,Cn1cc(-c2cc(S(C)(=O)=O)ccc2OCC2CC2)c2ccccc2c1=O,[M+H]+,311996,311998,384.1264,28,60.0,Cn1cc(-c2c(OCC3CC3)ccc(S(C)(=O)=O)c2)c2ccccc2c1=O,4 +pos,test,4508,POS-C030077,Cn1cc(-c2ccc(CCNC(=O)CCC(F)(F)F)s2)cn1,[M+H]+,509941,509943,332.10389,59,20.0,Cn1cc(-c2ccc(CCNC(=O)CCC(F)(F)F)s2)cn1,7 +pos,test,4509,POS-C030080,Cn1cc(-c2ccc(CCNC(=O)Cc3ccsc3)cc2)cn1,[M+H]+,214345,214347,326.13216,7,20.0,Cn1cc(-c2ccc(CCNC(=O)Cc3ccsc3)cc2)cn1,7 +pos,test,4510,POS-C030086,Cn1cc(-c2ccc(CCNC(=O)c3cn(C)nn3)cc2)cn1,[M+H]+,518365,518367,311.16148,37,15.0,Cn1cc(-c2ccc(CCNC(=O)c3cn(C)nn3)cc2)cn1,7 +pos,test,4511,POS-C030099,Cn1cc(-c2ccc3c(c2)ncn3-c2cc(NS(=O)(=O)C3CC3)cc(-c3ccc(F)cc3F)c2)cn1,[M+H]+,383380,383382,506.14568,8,20.0,Cn1cc(-c2cc3c(cc2)n(-c2cc(-c4c(F)cc(F)cc4)cc(NS(=O)(=O)C4CC4)c2)cn3)cn1,7 +pos,test,4512,POS-C030105,Cn1cc(-c2ccccc2)cc1C(=O)NCCCN1CCOCC1,[M+H]+,266919,266921,328.20195,117,20.0,Cn1cc(-c2ccccc2)cc1C(=O)NCCCN1CCOCC1,7 +pos,test,4513,POS-C030113,Cn1cc(-c2cccs2)nc1CCNC(=O)c1ccsc1,[M+H]+,91140,91142,318.07293,112,20.0,Cn1cc(-c2cccs2)nc1CCNC(=O)c1ccsc1,15 +pos,test,4514,POS-C030138,Cn1cc(-c2cncc(C(=O)O)c2)cn1,[M+H]+,9488,9490,204.07675,10,20.0,Cn1cc(-c2cc(C(=O)O)cnc2)cn1,7 +pos,test,4515,POS-C030144,Cn1cc(-c2nc(C(=O)N3C[C@@H](CN)[C@H](c4ccccc4)C3)cs2)cn1,[M+H]+,257493,257495,368.15396,16,30.0,Cn1cc(-c2nc(C(=O)N3C[C@@H](CN)[C@H](c4ccccc4)C3)cs2)cn1,7 +pos,test,4516,POS-C030146,Cn1cc(-c2nc(C(=O)O)cs2)cn1,[M+H]+,438178,438180,210.03317,70,20.0,Cn1cc(-c2nc(C(=O)O)cs2)cn1,7 +pos,test,4517,POS-C030151,Cn1cc(-c2ncccc2C(=O)N2CCC(c3ccnn3C)CC2)cn1,[M+H]+,260674,260676,351.19279,74,60.0,Cn1cc(-c2c(C(=O)N3CCC(c4ccnn4C)CC3)cccn2)cn1,7 +pos,test,4518,POS-C030160,Cn1cc(-c2nn(C)cc2C(=O)Nc2ccc(F)c(C3CC3)c2)cn1,[M+H]+,209735,209737,340.15681,109,20.0,Cn1cc(-c2nn(C)cc2C(=O)Nc2cc(C3CC3)c(F)cc2)cn1,7 +pos,test,4519,POS-C030164,Cn1cc(-c2noc(C3(Cc4ccc(F)cc4)CC3)n2)c(=O)[nH]c1=O,[M+H]+,162039,162041,343.12009,96,20.0,Cn1cc(-c2noc(C3(Cc4ccc(F)cc4)CC3)n2)c(=O)[nH]c1=O,4 +pos,test,4520,POS-C030168,Cn1cc(/C=C/C(=O)c2cccc(F)c2)cc1/C=C/C(=O)NO,[M+H]+,161899,161901,315.11395,96,60.0,Cn1cc(/C=C/C(=O)c2cc(F)ccc2)cc1/C=C/C(=O)NO,4 +pos,test,4521,POS-C030170,Cn1cc(/C=N/NC(=O)C(O)c2ccccc2)c2ccccc21,[M+H]+,206981,206983,308.13935,48,60.0,Cn1cc(/C=N/NC(=O)C(O)c2ccccc2)c2ccccc21,12 +pos,test,4522,POS-C030172,Cn1cc(/C=N/NC(=O)c2cccc3cc[nH]c23)c2ccccc21,[M+H]+,241974,241976,317.13969,21,30.0,Cn1cc(/C=N/NC(=O)c2cccc3cc[nH]c23)c2ccccc21,7 +pos,test,4523,POS-C030173,Cn1cc(/C=N/NC(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)c2ccccc21,[M+H]+,373834,373836,421.17713,15,20.0,Cn1cc(/C=N/NC(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)c2ccccc21,7 +pos,test,4524,POS-C030184,Cn1cc(C(=O)N2CC(Oc3ccnc(C(F)(F)F)c3)C2)nn1,[M+H]+,38122,38124,328.10159,27,20.0,Cn1cc(C(=O)N2CC(Oc3ccnc(C(F)(F)F)c3)C2)nn1,7 +pos,test,4525,POS-C030218,Cn1cc(C(=O)NS(=O)(=O)CC2CCCCO2)ccc1=O,[M+H]+,49084,49086,315.10092,84,20.0,Cn1cc(C(=O)NS(=O)(=O)CC2CCCCO2)ccc1=O,4 +pos,test,4526,POS-C030219,Cn1cc(C(=O)N[C@@H]2C[C@H]2c2ccc(Br)c(F)c2)c2ccccc2c1=O,[M+H]+,275078,275080,415.04519,6,20.0,Cn1cc(C(=O)N[C@@H]2C[C@H]2c2cc(F)c(Br)cc2)c2ccccc2c1=O,4 +pos,test,4527,POS-C030223,Cn1cc(C(=O)Nc2ccc3c(c2)OCCO3)c2ccccc2c1=O,[M+H]+,478012,478014,337.11828,119,20.0,Cn1cc(C(=O)Nc2cc3c(cc2)OCCO3)c2ccccc2c1=O,4 +pos,test,4528,POS-C030226,Cn1cc(C(=O)Nc2ccncc2)c(C2CCOCC2)n1,[M+H]+,100092,100094,287.15025,35,20.0,Cn1cc(C(=O)Nc2ccncc2)c(C2CCOCC2)n1,7 +pos,test,4529,POS-C030227,Cn1cc(C(=O)Nc2cnn(CCN3CCOCC3)c2)c(C(C)(C)C)n1,[M+H]+,237131,237133,361.23465,10,30.0,Cn1cc(C(=O)Nc2cn(CCN3CCOCC3)nc2)c(C(C)(C)C)n1,7 +pos,test,4530,POS-C030234,Cn1cc(C(=O)O)c(-c2ccncc2)n1,[M+H]+,9362,9364,204.07675,22,20.0,Cn1cc(C(=O)O)c(-c2ccncc2)n1,5 +pos,test,4531,POS-C030243,Cn1cc(C(=O)O)c(C2CCCN(S(=O)(=O)c3ccoc3)C2)n1,[M+H]+,69532,69534,340.09617,13,20.0,Cn1cc(C(=O)O)c(C2CCCN(S(=O)(=O)c3cocc3)C2)n1,4 +pos,test,4532,POS-C030244,Cn1cc(C(=O)O)c(C2CCOC2)n1,[M+H]+,441257,441259,197.09207,121,60.0,Cn1cc(C(=O)O)c(C2CCOC2)n1,4 +pos,test,4533,POS-C030248,Cn1cc(C(=O)O)c2ccccc2c1=O,[M+H]+,21204,21206,204.06552,27,60.0,Cn1cc(C(=O)O)c2ccccc2c1=O,4 +pos,test,4534,POS-C030263,Cn1cc(C2=CCCN(S(=O)(=O)c3ccccn3)C2)cn1,[M+H]+,67045,67047,305.10667,94,20.0,Cn1cc(C2=CCCN(S(=O)(=O)c3ccccn3)C2)cn1,4 +pos,test,4535,POS-C030268,Cn1cc(C2CCCCN2C(=O)c2cn(-c3cccc(Cl)c3)cn2)cn1,[M+H]+,251359,251361,370.14291,30,20.0,Cn1cc(C2CCCCN2C(=O)c2cn(-c3cc(Cl)ccc3)cn2)cn1,7 +pos,test,4536,POS-C030275,Cn1cc(C2CN(C(=O)NCc3ccc(CO)c(F)c3)CCO2)cn1,[M+H]+,525449,525451,349.16704,150,20.0,Cn1cc(C2CN(C(=O)NCc3cc(F)c(CO)cc3)CCO2)cn1,7 +pos,test,4537,POS-C030280,Cn1cc(CC(=O)N2CC(Cn3cc(Cl)cn3)C2)c2ccccc21,[M+H]+,212688,212690,343.13201,26,30.0,Cn1cc(CC(=O)N2CC(Cn3cc(Cl)cn3)C2)c2ccccc21,15 +pos,test,4538,POS-C030284,Cn1cc(CC(=O)N2CCC(c3ccc4cccnc4n3)CC2)c2ccccc21,[M+H]+,365672,365674,385.20229,12,30.0,Cn1cc(CC(=O)N2CCC(c3ccc4cccnc4n3)CC2)c2ccccc21,4 +pos,test,4539,POS-C030287,Cn1cc(CC(=O)NC2CCN(CC(F)(F)F)CC2)cn1,[M+H]+,49971,49973,305.15837,82,20.0,Cn1cc(CC(=O)NC2CCN(CC(F)(F)F)CC2)cn1,7 +pos,test,4540,POS-C030291,Cn1cc(CC(=O)O)cn1,[M+H]+,430526,430528,141.06585,19,20.0,Cn1cc(CC(=O)O)cn1,7 +pos,test,4541,POS-C030292,Cn1cc(CC(NS(=O)(=O)c2ccc(F)cc2F)C(=O)O)cn1,[M+H]+,451268,451270,346.06676,28,30.0,Cn1cc(CC(NS(=O)(=O)c2c(F)cc(F)cc2)C(=O)O)cn1,4 +pos,test,4542,POS-C030293,Cn1cc(CC(O)C(=O)O)cn1,[M+H]+,558035,558037,171.07642,38,30.0,Cn1cc(CC(O)C(=O)O)cn1,7 +pos,test,4543,POS-C030302,Cn1cc(CCNC(=O)NC2CCC(CO)CC2)c2ccc(Cl)cc21,[M+H]+,268115,268117,364.17863,26,60.0,Cn1cc(CCNC(=O)NC2CCC(CO)CC2)c2c1cc(Cl)cc2,4 +pos,test,4544,POS-C030307,Cn1cc(CN2CCC(C(=O)N3CCCC3)C2)nn1,[M+H]+,52244,52246,264.18189,82,20.0,Cn1cc(CN2CCC(C(=O)N3CCCC3)C2)nn1,7 +pos,test,4545,POS-C030311,Cn1cc(CN2CCN(C(=O)C3CCCO3)CC2)c(C2CCCC2)n1,[M+H]+,481112,481114,347.24415,33,20.0,Cn1cc(CN2CCN(C(=O)C3CCCO3)CC2)c(C2CCCC2)n1,5 +pos,test,4546,POS-C030318,Cn1cc(CNCC2CCN(c3ncc(C(=O)NO)cn3)CC2)c2ccccc21,[M+H]+,322290,322292,395.219,128,20.0,Cn1cc(CNCC2CCN(c3ncc(C(=O)NO)cn3)CC2)c2ccccc21,4 +pos,test,4547,POS-C030320,Cn1cc(CNc2cccc(CN3CCCC3=O)c2)c(-c2cc(F)ccc2F)n1,[M+H]+,333588,333590,397.18344,6,20.0,Cn1cc(CNc2cccc(CN3CCCC3=O)c2)c(-c2c(F)ccc(F)c2)n1,7 +pos,test,4548,POS-C030326,Cn1cc(Cl)c(CCC(=O)O)n1,[M+H]+,434177,434179,189.04253,106,20.0,Cn1cc(Cl)c(CCC(=O)O)n1,4 +pos,test,4549,POS-C030329,Cn1cc(Cl)cc1C(=O)Nc1ccc(CCO)cc1,[M+H]+,509681,509683,279.08948,29,60.0,Cn1cc(Cl)cc1C(=O)Nc1ccc(CCO)cc1,4 +pos,test,4550,POS-C030337,Cn1cc(N2CC(C(=O)O)CC2=O)cn1,[M+H]+,440199,440201,210.08732,38,20.0,Cn1cc(N2CC(C(=O)O)CC2=O)cn1,7 +pos,test,4551,POS-C030340,Cn1cc(N2CCC(N3CCC(O)C(C)(C)C3)C2=O)cn1,[M+H]+,113757,113759,293.1972,16,20.0,Cn1cc(N2CCC(N3CCC(O)C(C)(C)C3)C2=O)cn1,7 +pos,test,4552,POS-C030347,Cn1cc(NC(=O)C(c2ccccc2)c2ccccc2)cn1,[M+H]+,206725,206727,292.14444,22,20.0,Cn1cc(NC(=O)C(c2ccccc2)c2ccccc2)cn1,7 +pos,test,4553,POS-C030350,Cn1cc(NC(=O)N2CCCC(CS(C)(=O)=O)C2)c(C2CCCCC2)n1,[M+H]+,237881,237883,383.21114,17,45.0,Cn1cc(NC(=O)N2CCCC(CS(C)(=O)=O)C2)c(C2CCCCC2)n1,7 +pos,test,4554,POS-C030357,Cn1cc(NC(=O)c2ccc3ncccc3c2)c(C(F)(F)F)n1,[M+H]+,511960,511962,321.09577,29,60.0,Cn1cc(NC(=O)c2cc3c(cc2)nccc3)c(C(F)(F)F)n1,7 +pos,test,4555,POS-C030360,Cn1cc(NC(=O)c2ccnn2C2CCCC2)c(C(F)(F)F)n1,[M+H]+,509965,509967,328.13797,8,20.0,Cn1cc(NC(=O)c2ccnn2C2CCCC2)c(C(F)(F)F)n1,4 +pos,test,4556,POS-C030375,Cn1cc(S(=O)(=O)N2CCCCC2)cc1C(=O)Nc1ccc2c(c1)OCO2,[M+H]+,221755,221757,392.12747,51,20.0,Cn1cc(S(=O)(=O)N2CCCCC2)cc1C(=O)Nc1ccc2c(c1)OCO2,7 +pos,test,4557,POS-C030380,Cn1cc(S(=O)(=O)N2CCCN(C(=O)c3ccco3)CC2)cn1,[M+H]+,454792,454794,339.11215,27,60.0,Cn1cc(S(=O)(=O)N2CCCN(C(=O)c3ccco3)CC2)cn1,7 +pos,test,4558,POS-C030386,Cn1cc(S(=O)(=O)NCC2(N3CCOCC3)CCC2)cn1,[M+H]+,53148,53150,315.14854,14,45.0,Cn1cc(S(=O)(=O)NCC2(N3CCOCC3)CCC2)cn1,15 +pos,test,4559,POS-C030387,Cn1cc(S(=O)(=O)NCc2cccnc2-c2ccco2)cn1,[M+H]+,62113,62115,319.08594,27,45.0,Cn1cc(S(=O)(=O)NCc2cccnc2-c2ccco2)cn1,7 +pos,test,4560,POS-C030391,Cn1cc(S(=O)(=O)[C@@](C)(F)C2CCN(C(=O)Nc3ccon3)CC2)c(C(F)F)n1,[M+H]+,141823,141825,436.12609,37,60.0,Cn1cc(S(=O)(=O)[C@@](C)(F)C2CCN(C(=O)Nc3nocc3)CC2)c(C(F)F)n1,4 +pos,test,4561,POS-C030399,Cn1cc([C@@H]2OCCC[C@H]2C(=O)O)nn1,[M+H]+,441791,441793,212.10297,60,20.0,Cn1cc([C@@H]2OCCC[C@H]2C(=O)O)nn1,7 +pos,test,4562,POS-C030401,Cn1cc([C@H]2OCCC[C@@H]2NC(=O)Nc2ccc(N3CCOCC3)nc2)cn1,[M+H]+,480884,480886,387.21391,12,20.0,Cn1cc([C@H]2OCCC[C@@H]2NC(=O)Nc2cnc(N3CCOCC3)cc2)cn1,7 +pos,test,4563,POS-C030409,Cn1ccc(-c2[nH]ncc2C(=O)NC2CC23CCCCC3)n1,[M+H]+,146329,146331,300.18189,25,20.0,Cn1ccc(-c2c(C(=O)NC3CC34CCCCC4)cn[nH]2)n1,7 +pos,test,4564,POS-C030415,Cn1ccc(-c2nc3ccccc3n2CC(=O)O)n1,[M+H]+,38835,38837,257.1033,150,60.0,Cn1ccc(-c2nc3ccccc3n2CC(=O)O)n1,6 +pos,test,4565,POS-C030426,Cn1ccc(C(=O)N2CCCCC2C(=O)O)cc1=O,[M+H]+,45667,45669,265.11828,31,60.0,Cn1ccc(C(=O)N2CCCCC2C(=O)O)cc1=O,7 +pos,test,4566,POS-C030428,Cn1ccc(C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)n1,[M+H]+,202321,202323,318.13494,82,20.0,Cn1ccc(C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)n1,6 +pos,test,4567,POS-C030432,Cn1ccc(C(=O)O)c1-c1ccccc1,[M+H]+,23025,23027,202.08625,74,20.0,Cn1ccc(C(=O)O)c1-c1ccccc1,7 +pos,test,4568,POS-C030440,Cn1ccc(CN2CCC(n3nc(-c4ccccc4)ccc3=O)CC2)cc1=O,[M+H]+,338054,338056,377.1972,4,20.0,Cn1ccc(CN2CCC(n3nc(-c4ccccc4)ccc3=O)CC2)cc1=O,7 +pos,test,4569,POS-C030444,Cn1ccc(CNC(=O)c2cc(C(F)(F)F)n(C)n2)n1,[M+H]+,12734,12736,288.10667,75,20.0,Cn1ccc(CNC(=O)c2nn(C)c(C(F)(F)F)c2)n1,7 +pos,test,4570,POS-C030453,Cn1ccc(NS(=O)(=O)c2ccc(OCC(=O)O)c(F)c2)n1,[M+H]+,23731,23733,330.05545,69,20.0,Cn1ccc(NS(=O)(=O)c2cc(F)c(OCC(=O)O)cc2)n1,4 +pos,test,4571,POS-C030457,Cn1ccc(S(=O)(=O)N2CCC(C(=O)O)CC2)c1,[M+H]+,17500,17502,273.09035,24,30.0,Cn1ccc(S(=O)(=O)N2CCC(C(=O)O)CC2)c1,7 +pos,test,4572,POS-C030458,Cn1ccc(S(=O)(=O)Nc2cccc(C(=O)O)c2)n1,[M+H]+,11850,11852,282.0543,9,60.0,Cn1ccc(S(=O)(=O)Nc2cccc(C(=O)O)c2)n1,4 +pos,test,4573,POS-C030462,Cn1ccc2c(N3CC(Cn4cc(Cl)cn4)C3)ncnc21,[M+H]+,509694,509696,303.11195,21,45.0,Cn1ccc2c(N3CC(Cn4cc(Cl)cn4)C3)ncnc21,7 +pos,test,4574,POS-C030465,Cn1ccc2c(N3CCN(S(=O)(=O)C4CC4)CC3)ncnc21,[M+H]+,74136,74138,322.13322,96,20.0,Cn1ccc2c(N3CCN(S(=O)(=O)C4CC4)CC3)ncnc21,7 +pos,test,4575,POS-C030473,Cn1ccc2cc(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)ccc21,[M+H]+,246272,246274,323.13902,15,20.0,Cn1ccc2c1ccc(C(=O)N[C@@H](Cc1ccccc1)C(=O)O)c2,4 +pos,test,4576,POS-C030480,Cn1cccc(C(=O)N2CC(n3c(C4CC4)nc4ccccc43)C2)c1=O,[M+H]+,283240,283242,349.1659,7,45.0,Cn1cccc(C(=O)N2CC(n3c(C4CC4)nc4ccccc43)C2)c1=O,4 +pos,test,4577,POS-C030484,Cn1cccc(C(=O)N2CCN(C3CC3)c3ccc(Cl)cc32)c1=O,[M+H]+,208771,208773,344.11603,16,20.0,Cn1cccc(C(=O)N2CCN(C3CC3)c3c2cc(Cl)cc3)c1=O,4 +pos,test,4578,POS-C030488,Cn1cccc(C(=O)NCC2(N3CCOCC3)CCC2)c1=O,[M+H]+,150805,150807,306.18122,32,20.0,Cn1cccc(C(=O)NCC2(N3CCOCC3)CCC2)c1=O,7 +pos,test,4579,POS-C030489,Cn1cccc(C(=O)NCC2(O)CCCc3sccc32)c1=O,[M+H]+,135000,135002,319.11109,18,20.0,Cn1cccc(C(=O)NCC2(O)CCCc3sccc32)c1=O,4 +pos,test,4580,POS-C030490,Cn1cccc(C(=O)NCC2(O)CSCCSC2)c1=O,[M+H]+,452304,452306,315.08316,19,20.0,Cn1cccc(C(=O)NCC2(O)CSCCSC2)c1=O,4 +pos,test,4581,POS-C030499,Cn1cccc1-c1noc(CNC(=O)c2cc3ccccc3o2)n1,[M+H]+,522072,522074,323.11387,13,30.0,Cn1cccc1-c1noc(CNC(=O)c2cc3ccccc3o2)n1,4 +pos,test,4582,POS-C030514,Cn1cccc1CN(Cc1cccs1)C(=O)c1cccc(C#N)c1,[M+H]+,243854,243856,336.11651,14,15.0,Cn1cccc1CN(Cc1cccs1)C(=O)c1cccc(C#N)c1,4 +pos,test,4583,POS-C030524,Cn1ccnc1-c1cccc(NC(=O)N2CCCC(CO)C2)c1,[M+H]+,187725,187727,315.18155,102,20.0,Cn1ccnc1-c1cc(NC(=O)N2CCCC(CO)C2)ccc1,7 +pos,test,4584,POS-C030531,Cn1ccnc1C(NC(=O)c1cnc2sc(Cc3ccccc3)cn2c1=O)c1ccccc1,[M+H]+,374185,374187,456.14887,11,20.0,Cn1ccnc1C(NC(=O)c1cnc2sc(Cc3ccccc3)cn2c1=O)c1ccccc1,4 +pos,test,4585,POS-C030536,Cn1ccnc1C1(CNC(=O)c2ccc(OC3CC3(F)F)cc2)NC(=O)NC1=O,[M+H]+,206047,206049,406.13214,35,20.0,Cn1ccnc1C1(CNC(=O)c2ccc(OC3CC3(F)F)cc2)NC(=O)NC1=O,7 +pos,test,4586,POS-C030539,Cn1ccnc1C1CCN(Cc2nnn(-c3ccccc3)c2C2CC2)C1,[M+H]+,293463,293465,349.21352,42,60.0,Cn1ccnc1C1CCN(Cc2c(C3CC3)n(-c3ccccc3)nn2)C1,7 +pos,test,4587,POS-C030547,Cn1ccnc1N1CCN(CC(=O)NC2CCCCC2)CC1,[M+H]+,154702,154704,306.22884,11,20.0,Cn1ccnc1N1CCN(CC(=O)NC2CCCCC2)CC1,7 +pos,test,4588,POS-C030549,Cn1ccnc1Oc1cccc(C(=O)O)c1,[M+H]+,10733,10735,219.07642,14,20.0,Cn1ccnc1Oc1cccc(C(=O)O)c1,7 +pos,test,4589,POS-C030560,Cn1ccnc1SCC(=O)Nc1ccccc1C(F)(F)F,[M+H]+,38083,38085,316.07259,43,30.0,Cn1ccnc1SCC(=O)Nc1ccccc1C(F)(F)F,7 +pos,test,4590,POS-C030565,Cn1ccnc1[C@@H]1OCCC[C@H]1C(=O)O,[M+H]+,4491,4493,211.10772,21,20.0,Cn1ccnc1[C@@H]1OCCC[C@H]1C(=O)O,7 +pos,test,4591,POS-C030566,Cn1ccnc1[C@@H]1OCC[C@H]1C(=O)N1CCCN(c2ccccc2)CC1,[M+H]+,296772,296774,355.21285,150,20.0,Cn1ccnc1[C@@H]1OCC[C@H]1C(=O)N1CCCN(c2ccccc2)CC1,6 +pos,test,4592,POS-C030574,Cn1cnc(C(=O)N2CCCC2c2ccc(F)cc2)c1,[M+H]+,92816,92818,274.13502,71,20.0,Cn1cnc(C(=O)N2CCCC2c2ccc(F)cc2)c1,7 +pos,test,4593,POS-C030581,Cn1cnc(CCNC(=O)C(c2ccccc2)n2cccc2)n1,[M+H]+,177085,177087,310.16624,75,20.0,Cn1cnc(CCNC(=O)C(c2ccccc2)n2cccc2)n1,7 +pos,test,4594,POS-C030592,Cn1cnc(S(=O)(=O)N(Cc2ccoc2)Cc2cccs2)c1,[M+H]+,64202,64204,338.06276,19,15.0,Cn1cnc(S(=O)(=O)N(Cc2ccoc2)Cc2cccs2)c1,4 +pos,test,4595,POS-C030602,Cn1cnc(S(=O)(=O)NC2CCN(c3cccc(OC(F)(F)F)c3)C2=O)c1,[M+H]+,90021,90023,405.08389,14,20.0,Cn1cnc(S(=O)(=O)NC2CCN(c3cc(OC(F)(F)F)ccc3)C2=O)c1,7 +pos,test,4596,POS-C030605,Cn1cnc(S(=O)(=O)NCC2Cc3ccccc3CO2)c1,[M+H]+,69284,69286,308.10634,118,20.0,Cn1cnc(S(=O)(=O)NCC2Cc3ccccc3CO2)c1,7 +pos,test,4597,POS-C030645,Cn1cnc2cc(C(=O)N3CCc4ccccc4C3)ccc21,[M+H]+,206743,206745,292.14444,51,60.0,Cn1cnc2c1ccc(C(=O)N1CCc3ccccc3C1)c2,4 +pos,test,4598,POS-C030661,Cn1cnc2ncnc(N3CCN(c4ccnc5ccccc45)CC3)c21,[M+H]+,250493,250495,346.17747,12,20.0,Cn1cnc2ncnc(N3CCN(c4ccnc5ccccc45)CC3)c21,7 +pos,test,4599,POS-C030663,Cn1cncc1C(=O)O,[M+H]+,557219,557221,127.0502,35,20.0,Cn1cncc1C(=O)O,7 +pos,test,4600,POS-C030664,Cn1cncc1C(O)C(=O)O,[M+H]+,430775,430777,157.06077,59,60.0,Cn1cncc1C(O)C(=O)O,7 +pos,test,4601,POS-C030671,Cn1cncc1CCN,[M+H]+,557426,557428,126.10257,20,45.0,Cn1cncc1CCN,4 +pos,test,4602,POS-C030678,Cn1cncc1C[C@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(N)=O,[M+H]+,193686,193688,377.19318,39,45.0,Cn1cncc1C[C@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(N)=O,4 +pos,test,4603,POS-C030681,Cn1cncc1[C@@H]1[C@@H](C(=O)O)CCC(=O)N1C1CC1,[M+H]+,47041,47043,264.13427,22,60.0,Cn1cncc1[C@@H]1[C@@H](C(=O)O)CCC(=O)N1C1CC1,7 +pos,test,4604,POS-C030682,Cn1cncc1[C@@](N)(c1ccc(Cl)cc1)c1ccc2c(c1)c(-c1cccc(Cl)c1)cc(=O)n2C,[M+H]+,390797,390799,489.12434,22,20.0,Cn1cncc1[C@@](N)(c1ccc(Cl)cc1)c1cc2c(cc1)n(C)c(=O)cc2-c1cc(Cl)ccc1,4 +pos,test,4605,POS-C030688,Cn1cnn(CCC(=O)N2CCCCC2C(N)=O)c1=O,[M+H]+,32251,32253,282.15607,74,20.0,Cn1cnn(CCC(=O)N2CCCCC2C(N)=O)c1=O,4 +pos,test,4606,POS-C030692,Cn1cnnc1-c1cccc(NC(=O)CC(C)(C)CC(=O)O)c1,[M+H]+,143743,143745,317.16082,54,45.0,Cn1cnnc1-c1cccc(NC(=O)CC(C)(C)CC(=O)O)c1,7 +pos,test,4607,POS-C030722,Cn1nc(-c2ccccc2)cc1C(=O)N1CCC(c2ccnn2C)CC1,[M+H]+,290188,290190,350.19754,3,20.0,Cn1nc(-c2ccccc2)cc1C(=O)N1CCC(c2ccnn2C)CC1,7 +pos,test,4608,POS-C030743,Cn1nc(-c2cccs2)cc1CNC(=O)CCc1ccccc1,[M+H]+,214237,214239,326.13216,53,20.0,Cn1nc(-c2cccs2)cc1CNC(=O)CCc1ccccc1,7 +pos,test,4609,POS-C030748,Cn1nc(-c2ccncc2)cc1C(=O)O,[M+H]+,9467,9469,204.07675,78,60.0,Cn1nc(-c2ccncc2)cc1C(=O)O,5 +pos,test,4610,POS-C030764,Cn1nc(C(=O)N2CCCC(Oc3cccnn3)C2)ccc1=O,[M+H]+,97444,97446,316.14042,13,20.0,Cn1nc(C(=O)N2CCCC(Oc3cccnn3)C2)ccc1=O,4 +pos,test,4611,POS-C030768,Cn1nc(C(=O)N2CCN(c3ccccc3Cl)CC2)ccc1=O,[M+H]+,129878,129880,333.11128,46,60.0,Cn1nc(C(=O)N2CCN(c3ccccc3Cl)CC2)ccc1=O,7 +pos,test,4612,POS-C030780,Cn1nc(C(=O)O)cc1-c1ccccc1,[M+H]+,503961,503963,203.0815,14,20.0,Cn1nc(C(=O)O)cc1-c1ccccc1,5 +pos,test,4613,POS-C030793,Cn1nc(C(F)(F)F)cc1CNC(=O)N1C[C@H]2CC[C@@]2(N)C1,[M+H]+,48638,48640,318.15362,76,20.0,Cn1nc(C(F)(F)F)cc1CNC(=O)N1C[C@H]2CC[C@@]2(N)C1,4 +pos,test,4614,POS-C030800,Cn1nc(C2CC2)cc1S(=O)(=O)Nc1cccc2[nH]ncc12,[M+H]+,64470,64472,318.10192,68,60.0,Cn1nc(C2CC2)cc1S(=O)(=O)Nc1c2cn[nH]c2ccc1,4 +pos,test,4615,POS-C030814,Cn1nc(CC(=O)Nc2ccc(Oc3ccncc3)c(Cl)c2)c2ccccc2c1=O,[M+H]+,328522,328524,421.10619,8,45.0,Cn1nc(CC(=O)Nc2cc(Cl)c(Oc3ccncc3)cc2)c2ccccc2c1=O,7 +pos,test,4616,POS-C030827,Cn1nc(CNC(=O)COc2ccccc2F)cc1-c1ccco1,[M+H]+,164198,164200,330.12485,11,30.0,Cn1nc(CNC(=O)COc2ccccc2F)cc1-c1ccco1,7 +pos,test,4617,POS-C030829,Cn1nc(CNC(=O)Cc2cccs2)cc1-c1ccco1,[M+H]+,90604,90606,302.09577,31,30.0,Cn1nc(CNC(=O)Cc2cccs2)cc1-c1ccco1,7 +pos,test,4618,POS-C030833,Cn1nc(CNC(=O)Nc2ccccc2Cl)c2ccccc2c1=O,[M+H]+,161471,161473,343.09563,47,20.0,Cn1nc(CNC(=O)Nc2ccccc2Cl)c2ccccc2c1=O,4 +pos,test,4619,POS-C030844,Cn1nc(CNS(=O)(=O)Cc2cccc(F)c2)cc1-c1ccco1,[M+H]+,126592,126594,350.09692,19,30.0,Cn1nc(CNS(=O)(=O)Cc2cc(F)ccc2)cc1-c1ccco1,15 +pos,test,4620,POS-C030847,Cn1nc(N2CCC(OC(=O)N3CCN(C4CCC4)CC3)CC2)ccc1=O,[M+H]+,272130,272132,376.23432,57,20.0,Cn1nc(N2CCC(OC(=O)N3CCN(C4CCC4)CC3)CC2)ccc1=O,7 +pos,test,4621,POS-C030859,Cn1nc2c(c1CN1CCN(c3ccccc3Cl)CC1)CCC2,[M+H]+,226807,226809,331.1684,14,60.0,Cn1nc2c(c1CN1CCN(c3ccccc3Cl)CC1)CCC2,4 +pos,test,4622,POS-C030877,Cn1ncc(-c2nn(C)c3ncnc(N4CCC4)c23)c1-c1ccc(C(F)(F)F)cc1,[M+H]+,277566,277568,414.16485,11,45.0,Cn1ncc(-c2nn(C)c3c2c(N2CCC2)ncn3)c1-c1ccc(C(F)(F)F)cc1,4 +pos,test,4623,POS-C030892,Cn1ncc(C2CC2)c1C(=O)O,[M+H]+,434988,434990,167.0815,91,30.0,Cn1ncc(C2CC2)c1C(=O)O,7 +pos,test,4624,POS-C030915,Cn1ncc(NC(=O)Nc2ccc(F)cc2F)c1-c1ccccc1,[M+H]+,159143,159145,329.12084,19,20.0,Cn1ncc(NC(=O)Nc2c(F)cc(F)cc2)c1-c1ccccc1,7 +pos,test,4625,POS-C030917,Cn1ncc(NC2CCC(O)CC2)c(Br)c1=O,[M+H]+,17040,17042,302.04987,150,20.0,Cn1ncc(NC2CCC(O)CC2)c(Br)c1=O,7 +pos,test,4626,POS-C030920,Cn1ncc2c(=O)[nH]c(Nc3cccc(Oc4ccccc4)c3)nc21,[M+H]+,202358,202360,334.12985,95,20.0,Cn1ncc2c1nc(Nc1cc(Oc3ccccc3)ccc1)[nH]c2=O,7 +pos,test,4627,POS-C030924,Cn1ncc2c(C(=O)O)cc(C3CC3)nc21,[M+H]+,11756,11758,218.0924,13,20.0,Cn1ncc2c1nc(C1CC1)cc2C(=O)O,7 +pos,test,4628,POS-C030929,Cn1ncc2c(N3CCC(C(=O)N4CCCC4)CC3)ccnc21,[M+H]+,190873,190875,314.19754,7,20.0,Cn1ncc2c(N3CCC(C(=O)N4CCCC4)CC3)ccnc21,6 +pos,test,4629,POS-C030932,Cn1ncc2c(N3CCCC(C(=O)N4CCSCC4)C3)ncnc21,[M+H]+,149850,149852,347.16486,69,20.0,Cn1ncc2c(N3CCCC(C(=O)N4CCSCC4)C3)ncnc21,7 +pos,test,4630,POS-C030933,Cn1ncc2c(N3CCCC4(C=Cc5ccccc5O4)C3)ncnc21,[M+H]+,250052,250054,334.16624,35,45.0,Cn1ncc2c1ncnc2N1CCCC2(C=Cc3ccccc3O2)C1,7 +pos,test,4631,POS-C030935,Cn1ncc2c(N3CCCCC3)nc(N3CCN(c4ccccc4)CC3)nc21,[M+H]+,323518,323520,378.24007,4,20.0,Cn1ncc2c(N3CCCCC3)nc(N3CCN(c4ccccc4)CC3)nc21,4 +pos,test,4632,POS-C030936,Cn1ncc2c(N3CCN(C(=O)c4ccc5nc[nH]c5c4)CC3)ncnc21,[M+H]+,212091,212093,363.16763,11,30.0,Cn1ncc2c1ncnc2N1CCN(C(=O)c2cc3c(cc2)nc[nH]3)CC1,7 +pos,test,4633,POS-C030937,Cn1ncc2c(N3CCN(Cc4ccccc4)C(=O)C3)ncnc21,[M+H]+,173280,173282,323.16148,11,60.0,Cn1ncc2c(N3CCN(Cc4ccccc4)C(=O)C3)ncnc21,7 +pos,test,4634,POS-C030951,Cn1ncc2c(Nc3ccccc3)nc(NCCO)nc21,[M+H]+,454391,454393,285.14583,14,20.0,Cn1ncc2c(Nc3ccccc3)nc(NCCO)nc21,4 +pos,test,4635,POS-C030952,Cn1ncc2c(O)cc(C(=O)O)cc21,[M+H]+,445754,445756,193.06077,81,20.0,Cn1ncc2c1cc(C(=O)O)cc2O,4 +pos,test,4636,POS-C030961,Cn1ncc2c3[nH]n(-c4ccc(F)cc4)c(=O)c3c(-c3cccc(C(F)(F)F)c3)nc21,[M+H]+,302553,302555,428.1129,39,60.0,Cn1ncc2c3[nH]n(-c4ccc(F)cc4)c(=O)c3c(-c3cc(C(F)(F)F)ccc3)nc21,4 +pos,test,4637,POS-C030971,Cn1nccc1-c1ccc(CCNC(=O)NC2CCCC2)cc1,[M+H]+,476188,476190,313.20229,4,20.0,Cn1nccc1-c1ccc(CCNC(=O)NC2CCCC2)cc1,7 +pos,test,4638,POS-C030973,Cn1nccc1-c1ccc(CCNC(=O)c2cc(C3CC3)on2)cc1,[M+H]+,253953,253955,337.1659,29,45.0,Cn1nccc1-c1ccc(CCNC(=O)c2cc(C3CC3)on2)cc1,7 +pos,test,4639,POS-C030982,Cn1nccc1-c1ccc(CNC(=O)NC2CCOCC2)cn1,[M+H]+,146627,146629,316.1768,72,20.0,Cn1nccc1-c1ccc(CNC(=O)NC2CCOCC2)cn1,4 +pos,test,4640,POS-C030993,Cn1nccc1-c1ccnc2nc(-c3c[nH]c4ccccc34)nn12,[M+H]+,158261,158263,316.13052,68,20.0,Cn1nccc1-c1ccnc2nc(-c3c[nH]c4ccccc34)nn12,4 +pos,test,4641,POS-C030999,Cn1nccc1/C=N/NC(=O)c1ccccc1I,[M+H]+,22606,22608,355.00503,40,20.0,Cn1nccc1/C=N/NC(=O)c1ccccc1I,4 +pos,test,4642,POS-C031012,Cn1nccc1C(=O)O,[M+H]+,557238,557240,127.0502,17,60.0,Cn1nccc1C(=O)O,4 +pos,test,4643,POS-C031018,Cn1nccc1C1C(C(=O)O)CCC(=O)N1C1CC1,[M+H]+,47056,47058,264.13427,30,20.0,Cn1nccc1C1C(C(=O)O)CCC(=O)N1C1CC1,7 +pos,test,4644,POS-C031026,Cn1nccc1CCC(=O)O,[M+H]+,557799,557801,155.0815,58,20.0,Cn1nccc1CCC(=O)O,7 +pos,test,4645,POS-C031028,Cn1nccc1CN1CCN(C(=O)Cc2ccccc2)CC1,[M+H]+,187495,187497,299.18664,32,60.0,Cn1nccc1CN1CCN(C(=O)Cc2ccccc2)CC1,7 +pos,test,4646,POS-C031041,Cn1ncnc1C(=O)N[C@@H]1CC(Cn2ccnc2-c2ccccc2)C[C@H]1O,[M+H]+,534980,534982,367.1877,11,45.0,Cn1ncnc1C(=O)N[C@@H]1CC(Cn2ccnc2-c2ccccc2)C[C@H]1O,7 +pos,test,4647,POS-C031046,Cn1ncnc1CN1CCC(COc2ccncc2Cl)CC1,[M+H]+,105312,105314,322.14291,15,20.0,Cn1ncnc1CN1CCC(COc2ccncc2Cl)CC1,7 +pos,test,4648,POS-C031051,Cn1ncnc1[C@H]1c2n[nH]c(=O)c3cc(F)cc(c23)N[C@@H]1c1ccc(F)cc1,[M+H]+,239336,239338,381.12699,5,20.0,Cn1ncnc1[C@H]1c2n[nH]c(=O)c3cc(F)cc(c23)N[C@@H]1c1ccc(F)cc1,30 +pos,test,4649,POS-C031054,Cn1nnc(-c2ccc(-c3ccc(N4C[C@H](COP(=O)(O)O)OC4=O)cc3F)cn2)n1,[M+H]+,164429,164431,451.09257,8,20.0,Cn1nnc(-c2ncc(-c3c(F)cc(N4C[C@H](COP(=O)(O)O)OC4=O)cc3)cc2)n1,12 +pos,test,4650,POS-C031057,Cn1nnc(CN2CCC(c3c[nH]c4ccc(C(=O)O)cc34)CC2)n1,[M+H]+,181620,181622,341.17205,34,60.0,Cn1nnc(CN2CCC(c3c[nH]c4c3cc(C(=O)O)cc4)CC2)n1,7 +pos,test,4651,POS-C031072,Cn1nnc2c1CC(C(=O)N1CCCC1CF)CC2,[M+H]+,50058,50060,267.16156,24,20.0,Cn1nnc2c1CC(C(=O)N1CCCC1CF)CC2,7 +pos,test,4652,POS-C031077,Cn1nnc2cc(C(=O)NC3CCOC(C)(C)C3)ccc21,[M+H]+,459653,459655,289.1659,29,20.0,Cn1nnc2c1ccc(C(=O)NC1CCOC(C)(C)C1)c2,4 +pos,test,4653,POS-C031081,Cn1nnc2ccc(-c3noc(CNC(=O)c4cccs4)n3)cc21,[M+H]+,84456,84458,341.08152,10,20.0,Cn1nnc2ccc(-c3noc(CNC(=O)c4cccs4)n3)cc21,4 +pos,test,4654,POS-C031086,Cn1nncc1C(=O)N1CCN(c2ccc(C(N)=O)cc2)CC1,[M+H]+,513975,513977,315.1564,110,20.0,Cn1nncc1C(=O)N1CCN(c2ccc(C(N)=O)cc2)CC1,4 +pos,test,4655,POS-C031087,Cn1nncc1C(=O)NC(c1ccc(Cl)cc1)C1CCC1,[M+H]+,95273,95275,305.11636,12,20.0,Cn1nncc1C(=O)NC(c1ccc(Cl)cc1)C1CCC1,4 +pos,test,4656,POS-C031088,Cn1nncc1C(=O)NC1CCc2nnc(-c3ccc(F)cc3)n2C1,[M+H]+,126811,126813,342.14731,39,60.0,Cn1nncc1C(=O)NC1CCc2nnc(-c3ccc(F)cc3)n2C1,7 +pos,test,4657,POS-C031101,Cn1nnnc1-c1cccc(S(=O)(=O)N2CCC(CO)C2)c1,[M+H]+,508173,508175,324.11249,129,20.0,Cn1nnnc1-c1cc(S(=O)(=O)N2CCC(CO)C2)ccc1,4 +pos,test,4658,POS-C031125,FC(F)(F)C1(C(F)(F)F)N=C(c2cccnc2)OC(N2CCCCC2)=N1,[M+H]+,87631,87633,381.11446,19,20.0,FC(F)(F)C1(C(F)(F)F)N=C(c2cnccc2)OC(N2CCCCC2)=N1,7 +pos,test,4659,POS-C031129,FC(F)(F)CN1CCC(COc2ccncc2Cl)CC1,[M+H]+,44868,44870,309.0976,69,20.0,FC(F)(F)CN1CCC(COc2ccncc2Cl)CC1,4 +pos,test,4660,POS-C031138,FC(F)(F)Oc1ccc(-c2ccnc(Nc3ccc4[nH]ncc4c3)n2)cc1,[M+H]+,198361,198363,372.10667,97,60.0,FC(F)(F)Oc1ccc(-c2nc(Nc3cc4c(cc3)[nH]nc4)ncc2)cc1,4 +pos,test,4661,POS-C031140,FC(F)(F)Oc1ccc(N2CCNCC2)cc1,[M+H]+,447923,447925,247.10527,79,20.0,FC(F)(F)Oc1ccc(N2CCNCC2)cc1,4 +pos,test,4662,POS-C031141,FC(F)(F)Oc1ccc(Nc2ccc3cccc(Cl)c3n2)cc1,[M+H]+,115783,115785,339.05065,55,60.0,FC(F)(F)Oc1ccc(Nc2ccc3cccc(Cl)c3n2)cc1,4 +pos,test,4663,POS-C031147,FC(F)(F)c1c(N2CCC(c3ccccc3)CC2)ccn2c(CC3CC3)nnc12,[M+H]+,335614,335616,401.19476,150,20.0,FC(F)(F)c1c(N2CCC(c3ccccc3)CC2)ccn2c(CC3CC3)nnc12,5 +pos,test,4664,POS-C031156,FC(F)(F)c1cc(N2CCN(c3ncccn3)CC2)ccn1,[M+H]+,61108,61110,310.12741,46,60.0,FC(F)(F)c1cc(N2CCN(c3ncccn3)CC2)ccn1,7 +pos,test,4665,POS-C031160,FC(F)(F)c1cc(OC2CN(CCn3nccn3)C2)ccn1,[M+H]+,41614,41616,314.12232,17,15.0,FC(F)(F)c1cc(OC2CN(CCn3nccn3)C2)ccn1,7 +pos,test,4666,POS-C031170,FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1,[M+H]+,481271,481273,418.10408,26,20.0,FC(F)(F)c1ncc(CNc2ncc(Cc3c[nH]c4c3cc(Cl)cn4)cc2)cc1,27 +pos,test,4667,POS-C031180,FC(F)(F)c1cccc(-c2ccc(CNCC3CCCO3)o2)c1,[M+H]+,467836,467838,326.13624,135,20.0,FC(F)(F)c1cccc(-c2ccc(CNCC3CCCO3)o2)c1,4 +pos,test,4668,POS-C031181,FC(F)(F)c1cccc(-c2nnc3sc(C4CC4)nn23)c1,[M+H]+,54874,54876,311.05728,39,45.0,FC(F)(F)c1cccc(-c2nnc3sc(C4CC4)nn23)c1,7 +pos,test,4669,POS-C031197,FC(F)(F)c1ccccc1-c1nc(NCc2cccs2)c2ccccc2n1,[M+H]+,274030,274032,386.09333,48,20.0,FC(F)(F)c1ccccc1-c1nc2ccccc2c(NCc2cccs2)n1,7 +pos,test,4670,POS-C031199,FC(F)(F)c1ccccc1CN1CCN(c2cnsn2)CC1,[M+H]+,63665,63667,329.10423,104,20.0,FC(F)(F)c1ccccc1CN1CCN(c2cnsn2)CC1,15 +pos,test,4671,POS-C031204,FC(F)(F)c1cccnc1N1CC(N2CC3CCCC3C2)C1,[M+H]+,141598,141600,312.16821,109,20.0,FC(F)(F)c1cccnc1N1CC(N2CC3CCCC3C2)C1,7 +pos,test,4672,POS-C031208,FC(F)(F)c1ccnc(N2CC(Nc3ncc(Cl)cn3)C2)c1,[M+H]+,36464,36466,330.07278,10,30.0,FC(F)(F)c1ccnc(N2CC(Nc3ncc(Cl)cn3)C2)c1,7 +pos,test,4673,POS-C031215,FC(F)(F)c1ccnc(NCc2cn(-c3cccs3)nn2)n1,[M+H]+,35185,35187,327.06343,23,20.0,FC(F)(F)c1ccnc(NCc2cn(-c3cccs3)nn2)n1,7 +pos,test,4674,POS-C031220,FC(F)(F)c1nc(N2CCCCC2)c2[nH]cnc2n1,[M+H]+,12733,12735,272.11176,9,20.0,FC(F)(F)c1nc(N2CCCCC2)c2[nH]cnc2n1,5 +pos,test,4675,POS-C031223,FC(F)(F)c1nc(N2CCOCC2)ncc1-c1nnnn1-c1ccccc1,[M+H]+,120629,120631,378.12847,45,60.0,FC(F)(F)c1nc(N2CCOCC2)ncc1-c1nnnn1-c1ccccc1,7 +pos,test,4676,POS-C031225,FC(F)(F)c1nc(NC2CCN(CC3CCCO3)CC2)c2ccccc2n1,[M+H]+,261451,261453,381.18967,92,45.0,FC(F)(F)c1nc2ccccc2c(NC2CCN(CC3CCCO3)CC2)n1,7 +pos,test,4677,POS-C031229,FC(F)(F)c1nc2ccccc2n1C1CCNCC1,[M+H]+,41500,41502,270.12126,49,20.0,FC(F)(F)c1nc2ccccc2n1C1CCNCC1,7 +pos,test,4678,POS-C031240,FC(F)(c1ccc2ncccc2c1)c1nnc2ccc(-c3ccncc3)nn12,[M+H]+,536983,536985,375.11643,147,20.0,FC(F)(c1cc2cccnc2cc1)c1nnc2ccc(-c3ccncc3)nn12,15 +pos,test,4679,POS-C031242,FC(F)COc1ncccc1-c1noc(CCc2nccs2)n1,[M+H]+,453466,453468,339.07218,20,20.0,FC(F)COc1c(-c2noc(CCc3nccs3)n2)cccn1,7 +pos,test,4680,POS-C031243,FC(F)Oc1cc2c(cc1CNC1CCC(N3CCCCC3)CC1)OCO2,[M+H]+,298582,298584,383.21407,95,20.0,FC(F)Oc1cc2c(cc1CNC1CCC(N3CCCCC3)CC1)OCO2,7 +pos,test,4681,POS-C031251,FC(F)c1nc2ccccc2n1-c1nc(N2CCOCC2)nc(N2CCOCC2)n1,[M+H]+,255090,255092,418.17976,29,60.0,FC(F)c1nc2ccccc2n1-c1nc(N2CCOCC2)nc(N2CCOCC2)n1,4 +pos,test,4682,POS-C031277,Fc1ccc(-c2ccc(CNCc3ccncc3)o2)cc1Cl,[M+H]+,521869,521871,317.08515,41,20.0,Fc1ccc(-c2ccc(CNCc3ccncc3)o2)cc1Cl,4 +pos,test,4683,POS-C031280,Fc1ccc(-c2cn3nc(-c4cccs4)sc3n2)cc1,[M+H]+,80268,80270,302.02164,91,20.0,Fc1ccc(-c2cn3nc(-c4cccs4)sc3n2)cc1,7 +pos,test,4684,POS-C031284,Fc1ccc(-c2csc(N3CCC(c4ccccc4)C3)n2)cc1,[M+H]+,243564,243566,325.11692,17,20.0,Fc1ccc(-c2csc(N3CCC(c4ccccc4)C3)n2)cc1,5 +pos,test,4685,POS-C031286,Fc1ccc(-c2nc(-c3c(F)cccc3F)[nH]c2-c2ccncc2)cc1,[M+H]+,481186,481188,352.10561,17,20.0,Fc1ccc(-c2c(-c3ccncc3)[nH]c(-c3c(F)cccc3F)n2)cc1,6 +pos,test,4686,POS-C031293,Fc1ccc(-c2noc(-c3ccc(NCCN4CCOCC4)nc3)n2)cc1,[M+H]+,533990,533992,370.16738,88,20.0,Fc1ccc(-c2noc(-c3ccc(NCCN4CCOCC4)nc3)n2)cc1,7 +pos,test,4687,POS-C031312,Fc1ccc(CNc2ncnc3sc4c(c23)CCCC4)cc1,[M+H]+,164308,164310,314.11217,18,20.0,Fc1ccc(CNc2ncnc3sc4c(c23)CCCC4)cc1,6 +pos,test,4688,POS-C031313,Fc1ccc(COc2ccc3ccccc3c2CNCCCN2CCOCC2)cc1,[M+H]+,379413,379415,409.22858,4,60.0,Fc1ccc(COc2ccc3ccccc3c2CNCCCN2CCOCC2)cc1,7 +pos,test,4689,POS-C031320,Fc1ccc(Cc2nnc3sc(-c4ccco4)nn23)cc1,[M+H]+,80743,80745,301.05539,19,20.0,Fc1ccc(Cc2nnc3sc(-c4ccco4)nn23)cc1,7 +pos,test,4690,POS-C031323,Fc1ccc(Cl)cc1-c1nc(Nc2ccncc2)c2nccnc2n1,[M+H]+,155621,155623,353.07123,4,20.0,Fc1c(-c2nc3nccnc3c(Nc3ccncc3)n2)cc(Cl)cc1,4 +pos,test,4691,POS-C031329,Fc1ccc(N2CCN(c3nc(-c4ccc(Cl)cc4)cs3)CC2)cc1,[M+H]+,242653,242655,374.08885,12,20.0,Fc1ccc(N2CCN(c3nc(-c4ccc(Cl)cc4)cs3)CC2)cc1,0 +pos,test,4692,POS-C031335,Fc1ccc(Nc2nc(-c3cccc(Cl)c3)cs2)nc1,[M+H]+,80574,80576,306.02625,24,60.0,Fc1ccc(Nc2nc(-c3cccc(Cl)c3)cs2)nc1,7 +pos,test,4693,POS-C031342,Fc1ccc(Nc2nc3ccccc3nc2Nc2ccc(F)cc2)cc1,[M+H]+,537045,537047,349.12593,109,20.0,Fc1ccc(Nc2nc3ccccc3nc2Nc2ccc(F)cc2)cc1,3 +pos,test,4694,POS-C031350,Fc1ccc(OCCCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1,[M+H]+,487639,487641,397.18975,120,20.0,Fc1ccc(OCCCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1,7 +pos,test,4695,POS-C031352,Fc1ccc(OCCNc2nccc(C(F)(F)F)n2)cc1,[M+H]+,36952,36954,302.0911,22,20.0,Fc1ccc(OCCNc2nccc(C(F)(F)F)n2)cc1,4 +pos,test,4696,POS-C031375,Fc1cccc(Cl)c1CNCCc1c[nH]c2ccccc12,[M+H]+,163241,163243,303.10588,32,20.0,Fc1cccc(Cl)c1CNCCc1c[nH]c2ccccc12,7 +pos,test,4697,POS-C031379,Fc1cccc(F)c1CN1CCCC(COc2ccncc2)C1,[M+H]+,216363,216365,319.16165,98,20.0,Fc1cccc(F)c1CN1CCCC(COc2ccncc2)C1,7 +pos,test,4698,POS-C031383,Fc1cccc2c1CCC2n1cc(CNC2CCCCC2)nn1,[M+H]+,227128,227130,315.19795,27,30.0,Fc1cccc2c1CCC2n1cc(CNC2CCCCC2)nn1,7 +pos,test,4699,POS-C031386,Fc1ccccc1-c1c(-c2nnnn2-c2ccccc2)cnn1-c1cccc(Cl)c1,[M+H]+,488925,488927,417.10253,150,60.0,Fc1ccccc1-c1c(-c2nnnn2-c2ccccc2)cnn1-c1cccc(Cl)c1,7 +pos,test,4700,POS-C031395,Fc1ccccc1C1CCN(c2ncnc3[nH]ccc23)C1,[M+H]+,123605,123607,283.13535,117,20.0,Fc1ccccc1C1CCN(c2c3cc[nH]c3ncn2)C1,5 +pos,test,4701,POS-C031400,Fc1ccccc1COc1cccc(CNCC2CCCO2)c1,[M+H]+,258619,258621,316.17073,21,60.0,Fc1ccccc1COc1cccc(CNCC2CCCO2)c1,7 +pos,test,4702,POS-C031404,Fc1ccccc1COc1ccccc1CNc1nccs1,[M+H]+,522246,522248,315.09619,19,30.0,Fc1ccccc1COc1ccccc1CNc1nccs1,4 +pos,test,4703,POS-C031411,Fc1ccccc1OCCSc1nc2ccccc2s1,[M+H]+,83879,83881,306.04171,55,20.0,Fc1ccccc1OCCSc1nc2ccccc2s1,7 +pos,test,4704,POS-C031414,Fc1cnc(N2CC(n3c(C4CC4)nc4ccccc43)C2)nc1,[M+H]+,164320,164322,310.14625,7,20.0,Fc1cnc(N2CC(n3c(C4CC4)nc4ccccc43)C2)nc1,7 +pos,test,4705,POS-C031421,Fc1cnc(N2CCN(c3ncnc4sccc34)CC2)nc1,[M+H]+,59482,59484,317.09792,5,20.0,Fc1cnc(N2CCN(c3ncnc4sccc34)CC2)nc1,4 +pos,test,4706,POS-C031438,Ic1ccc2scc(CN3CCCCC3)c2c1,[M+H]+,66320,66322,358.01209,15,20.0,Ic1cc2c(cc1)scc2CN1CCCCC1,7 +pos,test,4707,POS-C031447,N#C/C(=C\c1ccc(O)c(O)c1)C(=O)N1CCc2ccccc21,[M+H]+,200300,200302,307.10772,30,60.0,N#C/C(=C\c1cc(O)c(O)cc1)C(=O)N1CCc2ccccc21,4 +pos,test,4708,POS-C031461,N#CC1CCN(C(=O)c2cccnc2OC2CCOC2)CC1,[M+H]+,138629,138631,302.14992,38,20.0,N#CC1CCN(C(=O)c2cccnc2OC2CCOC2)CC1,4 +pos,test,4709,POS-C031463,N#CC1OC2(CCN(Cc3ccccc3)CC2)c2ccccc21,[M+H]+,282160,282162,305.16484,22,60.0,N#CC1OC2(CCN(Cc3ccccc3)CC2)c2ccccc21,4 +pos,test,4710,POS-C031473,N#CCCn1cc(C(=O)Nc2ccc(F)c(C(N)=O)c2)c(-c2cccc3ccccc23)n1,[M+H]+,361832,361834,428.15173,113,20.0,N#CCCn1cc(C(=O)Nc2cc(C(N)=O)c(F)cc2)c(-c2cccc3ccccc23)n1,4 +pos,test,4711,POS-C031474,N#CCN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccc2nncn2c1,[M+H]+,515719,515721,372.0761,33,60.0,N#CCN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccc2nncn2c1,7 +pos,test,4712,POS-C031481,N#CCSc1nccc2c(OCc3ccc(F)cc3)cccc12,[M+H]+,527166,527168,325.08054,18,20.0,N#CCSc1nccc2c(OCc3ccc(F)cc3)cccc12,7 +pos,test,4713,POS-C031484,N#CC[C@@H]1CNCCN1C(=O)OCc1ccccc1,[M+H]+,68767,68769,260.13935,36,20.0,N#CC[C@@H]1CNCCN1C(=O)OCc1ccccc1,4 +pos,test,4714,POS-C031493,N#CSc1cc(SC#N)c(N)nc1N,[M+H]+,501381,501383,224.00591,12,20.0,N#CSc1c(N)nc(N)c(SC#N)c1,4 +pos,test,4715,POS-C031497,N#C[C@H]1[C@H](O)[C@@H](CO)O[C@H]1n1ccc(N)nc1=O,[M+H]+,446907,446909,253.09313,51,20.0,N#C[C@H]1[C@H](O)[C@@H](CO)O[C@H]1n1ccc(N)nc1=O,4 +pos,test,4716,POS-C031499,N#Cc1c(-c2ccc3c(c2)OCO3)c2c([nH]c1=O)-c1ccccc1OC2,[M+H]+,273563,273565,345.08698,17,20.0,N#Cc1c(-c2cc3c(cc2)OCO3)c2c([nH]c1=O)-c1ccccc1OC2,4 +pos,test,4717,POS-C031509,N#Cc1c(/N=C/c2cccn2-c2ccc(S(N)(=O)=O)cc2)sc2c1CCCC2,[M+H]+,278328,278330,411.09439,83,60.0,N#Cc1c(/N=C/c2cccn2-c2ccc(S(N)(=O)=O)cc2)sc2c1CCCC2,4 +pos,test,4718,POS-C031511,N#Cc1c(F)cccc1-n1ccc(NC(=O)N2CCC(CCO)CC2)n1,[M+H]+,216837,216839,358.16738,46,30.0,N#Cc1c(-n2ccc(NC(=O)N3CCC(CCO)CC3)n2)cccc1F,4 +pos,test,4719,POS-C031520,N#Cc1c(N2CCN(c3ncccn3)CC2)cc(-c2cc3ccccc3o2)c2c1CCCC2,[M+H]+,391459,391461,436.21319,55,60.0,N#Cc1c(N2CCN(c3ncccn3)CC2)cc(-c2cc3ccccc3o2)c2c1CCCC2,7 +pos,test,4720,POS-C031521,N#Cc1c(N2CCOCC2)n[nH]c1NC(=O)c1ccc(S(=O)(=O)CC2CC2)cc1,[M+H]+,257476,257478,416.1387,10,30.0,N#Cc1c(NC(=O)c2ccc(S(=O)(=O)CC3CC3)cc2)[nH]nc1N1CCOCC1,4 +pos,test,4721,POS-C031522,N#Cc1c(N2C[C@@H]3NCCO[C@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12,[M+H]+,279860,279862,399.14631,100,20.0,N#Cc1c2c(cc(F)c1N1C[C@@H]3NCCO[C@H]3C1)c(=O)c(C(=O)O)cn2C1CC1,9 +pos,test,4722,POS-C031542,N#Cc1cc(C(=O)Nc2cccc(CN3CCCC3=O)c2)cnc1C(F)(F)F,[M+H]+,240004,240006,389.12199,60,60.0,N#Cc1c(C(F)(F)F)ncc(C(=O)Nc2cccc(CN3CCCC3=O)c2)c1,15 +pos,test,4723,POS-C031543,N#Cc1cc(CN2CCC(Nc3ncnc4sc(Cl)cc34)CC2)ccc1F,[M+H]+,242674,242676,402.095,25,60.0,N#Cc1c(F)ccc(CN2CCC(Nc3c4cc(Cl)sc4ncn3)CC2)c1,7 +pos,test,4724,POS-C031561,N#Cc1cc2cc(CN3CCC(Nc4ncnc5sc(CC(F)(F)F)cc45)CC3)c(O)cc2n1Cc1cn[nH]c1,[M+H]+,391377,391379,567.18969,22,20.0,N#Cc1cc2cc(CN3CCC(Nc4c5cc(CC(F)(F)F)sc5ncn4)CC3)c(O)cc2n1Cc1c[nH]nc1,4 +pos,test,4725,POS-C031562,N#Cc1cc2cc(CN3CCC(Nc4ncnc5sc(CC(F)(F)F)cc45)CC3)ccc2[nH]1,[M+H]+,349787,349789,471.15733,19,20.0,N#Cc1cc2c(ccc(CN3CCC(Nc4c5cc(CC(F)(F)F)sc5ncn4)CC3)c2)[nH]1,7 +pos,test,4726,POS-C031576,N#Cc1ccc(C(=O)Nc2ccccc2N2CCCCC2)c(F)c1,[M+H]+,245568,245570,324.15067,11,20.0,N#Cc1ccc(C(=O)Nc2ccccc2N2CCCCC2)c(F)c1,7 +pos,test,4727,POS-C031577,N#Cc1ccc(C(=O)Nc2cnc(-c3cccc(Cl)c3)nc2)cc1,[M+H]+,527044,527046,335.06941,3,20.0,N#Cc1ccc(C(=O)Nc2cnc(-c3cccc(Cl)c3)nc2)cc1,4 +pos,test,4728,POS-C031580,N#Cc1ccc(C2N(c3ccccc3)CCN2c2ccccc2)cc1,[M+H]+,330375,330377,326.16517,10,30.0,N#Cc1ccc(C2N(c3ccccc3)CCN2c2ccccc2)cc1,4 +pos,test,4729,POS-C031591,N#Cc1ccc(CN2CCOC(C(=O)NC3CC3)C2)c(F)c1,[M+H]+,134203,134205,304.14558,17,20.0,N#Cc1ccc(CN2CCOC(C(=O)NC3CC3)C2)c(F)c1,7 +pos,test,4730,POS-C031592,N#Cc1ccc(CNC(=O)CCCCCN2CCN(c3ccccc3-c3ccccc3)CC2)cc1,[M+H]+,406257,406259,467.28054,39,60.0,N#Cc1ccc(CNC(=O)CCCCCN2CCN(c3ccccc3-c3ccccc3)CC2)cc1,6 +pos,test,4731,POS-C031614,N#Cc1ccc(N2CCN(c3ccc(C4CC4)nn3)CC2)nc1,[M+H]+,173079,173081,307.16657,10,20.0,N#Cc1ccc(N2CCN(c3ccc(C4CC4)nn3)CC2)nc1,4 +pos,test,4732,POS-C031615,N#Cc1ccc(N2CCN(c3nc4ccccc4o3)CC2)nc1,[M+H]+,162707,162709,306.13494,48,20.0,N#Cc1ccc(N2CCN(c3nc4ccccc4o3)CC2)nc1,4 +pos,test,4733,POS-C031626,N#Cc1ccc2[nH]cc(CCCCN3C(=O)c4ccccc4C3=O)c2c1,[M+H]+,485742,485744,344.13935,4,30.0,N#Cc1ccc2[nH]cc(CCCCN3C(=O)c4ccccc4C3=O)c2c1,4 +pos,test,4734,POS-C031630,N#Cc1ccc2c(c1)CN(S(=O)(=O)c1cccs1)[C@H](Cc1ccccc1)CN2Cc1cnc[nH]1,[M+H]+,375205,375207,490.13659,39,60.0,N#Cc1cc2c(cc1)N(Cc1cnc[nH]1)C[C@@H](Cc1ccccc1)N(S(=O)(=O)c1cccs1)C2,4 +pos,test,4735,POS-C031640,N#Cc1cccc(C(=O)N2CC(n3cc(-c4ccccc4)nn3)C2)c1,[M+H]+,240564,240566,330.13494,17,60.0,N#Cc1cccc(C(=O)N2CC(n3cc(-c4ccccc4)nn3)C2)c1,4 +pos,test,4736,POS-C031642,N#Cc1cccc(C(=O)N2CCC(Oc3ncc(Cl)cn3)CC2)c1,[M+H]+,161465,161467,343.09563,15,60.0,N#Cc1cccc(C(=O)N2CCC(Oc3ncc(Cl)cn3)CC2)c1,7 +pos,test,4737,POS-C031652,N#Cc1cccc(CN2CCCN(S(=O)(=O)C3CC3)CC2)c1,[M+H]+,520163,520165,320.14272,11,20.0,N#Cc1cccc(CN2CCCN(S(=O)(=O)C3CC3)CC2)c1,7 +pos,test,4738,POS-C031654,N#Cc1cccc(Cn2cc(S(=O)(=O)N3CCCC3)ccc2=O)c1,[M+H]+,167944,167946,344.10634,40,20.0,N#Cc1cccc(Cn2cc(S(=O)(=O)N3CCCC3)ccc2=O)c1,4 +pos,test,4739,POS-C031655,N#Cc1cccc(N2CCC(Oc3ccncc3Br)C2)n1,[M+H]+,84981,84983,345.03455,15,20.0,N#Cc1cccc(N2CCC(Oc3ccncc3Br)C2)n1,7 +pos,test,4740,POS-C031667,N#Cc1ccccc1CN1N=C(c2ccccc2)c2ccccc2S1(=O)=O,[M+H]+,302951,302953,374.09577,45,30.0,N#Cc1ccccc1CN1N=C(c2ccccc2)c2ccccc2S1(=O)=O,4 +pos,test,4741,POS-C031670,N#Cc1ccccc1Cn1c(-c2nonc2N)nc2ccccc21,[M+H]+,521659,521661,317.11453,17,20.0,N#Cc1ccccc1Cn1c(-c2nonc2N)nc2ccccc21,7 +pos,test,4742,POS-C031677,N#Cc1cccnc1N1CCC(CNC(=O)c2cccs2)CC1,[M+H]+,172902,172904,327.12741,22,60.0,N#Cc1cccnc1N1CCC(CNC(=O)c2cccs2)CC1,7 +pos,test,4743,POS-C031680,N#Cc1cccnc1N1CCN(C(=O)c2cccc(Cc3n[nH]c(=O)c4ccccc34)c2)CC1,[M+H]+,383724,383726,451.1877,25,60.0,N#Cc1c(N2CCN(C(=O)c3cccc(Cc4n[nH]c(=O)c5ccccc45)c3)CC2)nccc1,4 +pos,test,4744,POS-C031682,N#Cc1cccnc1N1CCOC(C(=O)N2CCSCC2)C1,[M+H]+,100437,100439,319.12232,51,60.0,N#Cc1cccnc1N1CCOC(C(=O)N2CCSCC2)C1,7 +pos,test,4745,POS-C031688,N#Cc1ccnc(N2CCC(c3ccc4cccnc4n3)CC2)n1,[M+H]+,528133,528135,317.15092,67,20.0,N#Cc1ccnc(N2CCC(c3ccc4cccnc4n3)CC2)n1,7 +pos,test,4746,POS-C031690,N#Cc1ccnc(N2CCCC(C(=O)N3CCSCC3)C2)c1,[M+H]+,519857,519859,317.14306,19,30.0,N#Cc1ccnc(N2CCCC(C(=O)N3CCSCC3)C2)c1,7 +pos,test,4747,POS-C031693,N#Cc1ccnc(N2CCOC(C(=O)N3CCOCC3)C2)c1,[M+H]+,100806,100808,303.14517,44,60.0,N#Cc1ccnc(N2CCOC(C(=O)N3CCOCC3)C2)c1,7 +pos,test,4748,POS-C031695,N#Cc1ccnc(OC2CCCN(C(=O)Nc3ccc(C(F)(F)F)cc3)C2)c1,[M+H]+,243183,243185,391.13764,15,20.0,N#Cc1cc(OC2CCCN(C(=O)Nc3ccc(C(F)(F)F)cc3)C2)ncc1,4 +pos,test,4749,POS-C031701,N#Cc1ccnc(OCC2CCN(CCn3cccn3)CC2)c1,[M+H]+,184393,184395,312.18189,7,20.0,N#Cc1ccnc(OCC2CCN(CCn3cccn3)CC2)c1,7 +pos,test,4750,POS-C031705,N#Cc1ccncc1N1CCOC(C(=O)N2CCOCC2)C1,[M+H]+,100724,100726,303.14517,47,45.0,N#Cc1ccncc1N1CCOC(C(=O)N2CCOCC2)C1,4 +pos,test,4751,POS-C031713,N#Cc1cnc(N2CCC(COc3ccc(F)cn3)C2)c(Cl)c1,[M+H]+,119914,119916,333.09129,28,30.0,N#Cc1cc(Cl)c(N2CCC(COc3ncc(F)cc3)C2)nc1,4 +pos,test,4752,POS-C031715,N#Cc1cnc(N2CCCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)c(Cl)c1,[M+H]+,521864,521866,423.10548,105,20.0,N#Cc1cc(Cl)c(N2CCCN(c3nn4c(C(F)(F)F)nnc4cc3)CC2)nc1,4 +pos,test,4753,POS-C031722,N#Cc1cnc2c(Cl)cc(NCc3cn(CCN4CCCCCC4)nn3)cc2c1Nc1ccc(F)c(Cl)c1,[M+H]+,391882,391884,553.17925,12,20.0,N#Cc1cnc2c(Cl)cc(NCc3cn(CCN4CCCCCC4)nn3)cc2c1Nc1cc(Cl)c(F)cc1,4 +pos,test,4754,POS-C031740,N#Cc1nc(Cc2cccc3ccccc23)oc1N1CCN(Cc2ccc3c(c2)OCO3)CC1,[M+H]+,391198,391200,453.19212,13,15.0,N#Cc1c(N2CCN(Cc3cc4c(cc3)OCO4)CC2)oc(Cc2cccc3ccccc23)n1,7 +pos,test,4755,POS-C031744,N#Cc1ncc2cc(CO)n(CCC3CCCCC3)c2n1,[M+H]+,143333,143335,285.17099,19,20.0,N#Cc1ncc2cc(CO)n(CCC3CCCCC3)c2n1,7 +pos,test,4756,POS-C031749,N#Cc1nccnc1N1CCC(COc2ccc(C3CC3)nn2)C1,[M+H]+,173237,173239,323.16148,31,60.0,N#Cc1nccnc1N1CCC(COc2ccc(C3CC3)nn2)C1,7 +pos,test,4757,POS-C031751,N#Cc1nccnc1N1CCC(Oc2ccncc2Br)C1,[M+H]+,57019,57021,346.0298,59,60.0,N#Cc1nccnc1N1CCC(Oc2ccncc2Br)C1,4 +pos,test,4758,POS-C031754,N#Cc1nccnc1N1CCN(c2nccc(N3CCCC3)n2)CC1,[M+H]+,181768,181770,337.18837,10,20.0,N#Cc1nccnc1N1CCN(c2nccc(N3CCCC3)n2)CC1,5 +pos,test,4759,POS-C031769,N=C(N)c1ccc(-c2ccc(-c3ccc(C(=N)N)cc3)o2)cc1,[M+H]+,528000,528002,305.13969,18,20.0,N=C(N)c1ccc(-c2ccc(-c3ccc(C(=N)N)cc3)o2)cc1,4 +pos,test,4760,POS-C031771,N=C(N)c1ccc2cc(OC(=O)c3ccc(N=C(N)N)cc3)ccc2c1,[M+H]+,244025,244027,348.1455,3,20.0,N=C(N)c1cc2c(cc1)cc(OC(=O)c1ccc(N=C(N)N)cc1)cc2,9 +pos,test,4761,POS-C031790,NC(=Nc1ccc(OC(F)(F)F)cc1)/N=C(\N)N1CCCC1,[M+H]+,45162,45164,316.13797,18,30.0,NC(=Nc1ccc(OC(F)(F)F)cc1)/N=C(\N)N1CCCC1,7 +pos,test,4762,POS-C031795,NC(=O)C(c1ccccc1)(c1ccc(F)cc1)c1ccc(F)cc1,[M+H]+,274478,274480,324.11945,5,15.0,NC(=O)C(c1ccccc1)(c1ccc(F)cc1)c1ccc(F)cc1,4 +pos,test,4763,POS-C031800,NC(=O)C1(CNc2cnc3cc(Cl)c(Cl)cc3n2)CCOCC1,[M+H]+,91935,91937,355.07231,7,15.0,NC(=O)C1(CNc2nc3cc(Cl)c(Cl)cc3nc2)CCOCC1,4 +pos,test,4764,POS-C031807,NC(=O)C1(NC(=O)CN2C(=O)C(F)(F)Oc3ccccc32)CCCC1,[M+H]+,130099,130101,354.12599,88,20.0,NC(=O)C1(NC(=O)CN2C(=O)C(F)(F)Oc3ccccc32)CCCC1,4 +pos,test,4765,POS-C031812,NC(=O)C1(NC(=O)c2cnc3ccc(F)cc3c2)CCCCC1,[M+H]+,170963,170965,316.14558,75,20.0,NC(=O)C1(NC(=O)c2cnc3ccc(F)cc3c2)CCCCC1,4 +pos,test,4766,POS-C031814,NC(=O)C1(O)CCCN(CC(=O)Nc2ccccc2Cl)C1,[M+H]+,70881,70883,312.11095,14,20.0,NC(=O)C1(O)CCCN(CC(=O)Nc2ccccc2Cl)C1,7 +pos,test,4767,POS-C031816,NC(=O)C1(O)CCN(C(=O)C2(Cc3ccccc3)CC2)CC1,[M+H]+,186713,186715,303.17032,128,20.0,NC(=O)C1(O)CCN(C(=O)C2(Cc3ccccc3)CC2)CC1,4 +pos,test,4768,POS-C031818,NC(=O)C1(O)CCN(C(=O)CCc2nc3ccccc3s2)CC1,[M+H]+,138813,138815,334.12199,11,20.0,NC(=O)C1(O)CCN(C(=O)CCc2nc3ccccc3s2)CC1,4 +pos,test,4769,POS-C031822,NC(=O)C1(O)CCN(C(=O)c2cccc3cc[nH]c23)CC1,[M+H]+,96563,96565,288.13427,45,30.0,NC(=O)C1(O)CCN(C(=O)c2c3[nH]ccc3ccc2)CC1,4 +pos,test,4770,POS-C031823,NC(=O)C1(O)CCN(C(=O)c2ccnc(OC3CCCCC3)c2)CC1,[M+H]+,476779,476781,348.19178,17,30.0,NC(=O)C1(O)CCN(C(=O)c2cc(OC3CCCCC3)ncc2)CC1,7 +pos,test,4771,POS-C031826,NC(=O)C1(O)CCN(c2nn3cc(C4CCCC4)nc3s2)CC1,[M+H]+,460053,460055,336.14887,39,60.0,NC(=O)C1(O)CCN(c2nn3cc(C4CCCC4)nc3s2)CC1,5 +pos,test,4772,POS-C031830,NC(=O)C1CCCC(NC(=O)c2ccc(OCC(=O)O)cc2)C1,[M+H]+,143041,143043,321.1445,25,60.0,NC(=O)C1CCCC(NC(=O)c2ccc(OCC(=O)O)cc2)C1,4 +pos,test,4773,POS-C031840,NC(=O)C1CCCN(c2ccc(C(=O)NCCn3cncn3)cc2)C1,[M+H]+,189046,189048,343.1877,12,15.0,NC(=O)C1CCCN(c2ccc(C(=O)NCCn3cncn3)cc2)C1,4 +pos,test,4774,POS-C031845,NC(=O)C1CCCN1C1CCN(C(=O)c2cc3ccsc3[nH]2)CC1,[M+H]+,188190,188192,347.15362,23,60.0,NC(=O)C1CCCN1C1CCN(C(=O)c2cc3c([nH]2)scc3)CC1,7 +pos,test,4775,POS-C031847,NC(=O)C1CCCN1c1ncc2cc(Br)ccc2n1,[M+H]+,39231,39233,321.03455,37,60.0,NC(=O)C1CCCN1c1ncc2cc(Br)ccc2n1,7 +pos,test,4776,POS-C031848,NC(=O)C1CCCN1c1ncnc2ccc(Br)cc12,[M+H]+,39240,39242,321.03455,34,45.0,NC(=O)C1CCCN1c1ncnc2ccc(Br)cc12,4 +pos,test,4777,POS-C031849,NC(=O)C1CCN(C(=O)CCC(=O)N2CCN(C(=O)c3c[nH]c4ccccc34)CC2)CC1,[M+H]+,359008,359010,440.22923,75,30.0,NC(=O)C1CCN(C(=O)CCC(=O)N2CCN(C(=O)c3c[nH]c4ccccc34)CC2)CC1,7 +pos,test,4778,POS-C031857,NC(=O)C1CCN(C(=O)c2ccc(Br)o2)CC1,[M+H]+,504331,504333,301.01823,18,30.0,NC(=O)C1CCN(C(=O)c2ccc(Br)o2)CC1,4 +pos,test,4779,POS-C031860,NC(=O)C1CCN(C(=O)c2snc(-c3ccccn3)c2N)CC1,[M+H]+,458466,458468,332.11757,24,30.0,NC(=O)C1CCN(C(=O)c2c(N)c(-c3ccccn3)ns2)CC1,4 +pos,test,4780,POS-C031868,NC(=O)C1CCN(S(=O)(=O)c2cnn(-c3ccccc3)c2)c2ccccc21,[M+H]+,478586,478588,383.11724,20,15.0,NC(=O)C1CCN(S(=O)(=O)c2cn(-c3ccccc3)nc2)c2ccccc21,4 +pos,test,4781,POS-C031879,NC(=O)C1CN(C(=O)c2ccc(C(=O)NC3CC3)cc2)CCO1,[M+H]+,139115,139117,318.14483,14,20.0,NC(=O)C1CN(C(=O)c2ccc(C(=O)NC3CC3)cc2)CCO1,4 +pos,test,4782,POS-C031880,NC(=O)C1CN(c2ccc(-c3c(F)cccc3F)nn2)CCO1,[M+H]+,87306,87308,321.11576,135,60.0,NC(=O)C1CN(c2nnc(-c3c(F)cccc3F)cc2)CCO1,7 +pos,test,4783,POS-C031885,NC(=O)CCC(N)C(=O)O,[M+H]+,426807,426809,147.07642,59,15.0,NC(=O)CCC(N)C(=O)O,4 +pos,test,4784,POS-C031900,NC(=O)CN1C2CCC1CC(n1cc(Br)cn1)C2,[M+H]+,30033,30035,313.06585,24,20.0,NC(=O)CN1C2CCC1CC(n1cc(Br)cn1)C2,4 +pos,test,4785,POS-C031902,NC(=O)CN1CC2CN(c3ccc(-c4ccccc4)nn3)CC2C1,[M+H]+,222099,222101,324.18189,56,20.0,NC(=O)CN1CC2CN(c3ccc(-c4ccccc4)nn3)CC2C1,7 +pos,test,4786,POS-C031906,NC(=O)CN1CCCC1=O,[M+H]+,428508,428510,143.0815,26,60.0,NC(=O)CN1CCCC1=O,4 +pos,test,4787,POS-C031913,NC(=O)COc1ccc(NC(=O)N2CCCC2c2ccccc2)cc1,[M+H]+,256358,256360,340.16557,40,60.0,NC(=O)COc1ccc(NC(=O)N2CCCC2c2ccccc2)cc1,4 +pos,test,4788,POS-C031923,NC(=O)C[C@H](NC(=O)c1cn[nH]c1-c1ccccc1Cl)c1ccccc1,[M+H]+,532930,532932,369.11128,40,20.0,NC(=O)C[C@H](NC(=O)c1c(-c2ccccc2Cl)[nH]nc1)c1ccccc1,4 +pos,test,4789,POS-C031933,NC(=O)N1CCCC(C(=O)N2CCCC(c3ccccc3)CC2)C1,[M+H]+,270060,270062,330.2176,10,15.0,NC(=O)N1CCCC(C(=O)N2CCCC(c3ccccc3)CC2)C1,7 +pos,test,4790,POS-C031934,NC(=O)N1CCCC(CNC(=O)[C@@H]2C[C@@H](O)CN2S(=O)(=O)c2ccc(F)cc2)C1,[M+H]+,232871,232873,429.16024,37,20.0,NC(=O)N1CCCC(CNC(=O)[C@@H]2C[C@@H](O)CN2S(=O)(=O)c2ccc(F)cc2)C1,7 +pos,test,4791,POS-C031939,NC(=O)N1C[C@@H]2Oc3c(F)ccc(F)c3O[C@@H]2C1,[M+H]+,10372,10374,257.07322,45,60.0,NC(=O)N1C[C@@H]2Oc3c(F)ccc(F)c3O[C@@H]2C1,4 +pos,test,4792,POS-C031941,NC(=O)N1c2ccccc2CC(=O)c2ccccc21,[M+H]+,83970,83972,253.09715,31,20.0,NC(=O)N1c2ccccc2CC(=O)c2ccccc21,12 +pos,test,4793,POS-C031947,NC(=O)NC(Cc1ccccc1)C(=O)NCC1CN2CCCC2CO1,[M+H]+,235303,235305,347.20777,23,30.0,NC(=O)NC(Cc1ccccc1)C(=O)NCC1CN2CCCC2CO1,4 +pos,test,4794,POS-C031978,NC(=O)OC[C@H](N)Cc1ccccc1,[M+H]+,503054,503056,195.1128,45,20.0,NC(=O)OC[C@H](N)Cc1ccccc1,9 +pos,test,4795,POS-C031981,NC(=O)[C@@H]1CCCC[C@@H]1C(=O)Nc1ccc(Cl)c(Cl)c1,[M+H]+,65155,65157,315.06616,22,15.0,NC(=O)[C@@H]1CCCC[C@@H]1C(=O)Nc1cc(Cl)c(Cl)cc1,4 +pos,test,4796,POS-C031984,NC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OCc1ccccc1,[M+H]+,69016,69018,276.13427,12,60.0,NC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OCc1ccccc1,7 +pos,test,4797,POS-C031992,NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1,[M+H]+,413903,413905,611.29764,46,20.0,NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1,4 +pos,test,4798,POS-C031993,NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1,[M+H]+,498592,498594,572.28674,150,20.0,NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1,7 +pos,test,4799,POS-C031996,NC(=O)[C@H]1CCN(c2ncnc(N)c2F)C[C@@H]1N1CCC[C@@H](Nc2cc(Cl)cc(C(F)(F)F)c2)C1=O,[M+H]+,337047,337049,530.16889,13,20.0,NC(=O)[C@H]1CCN(c2ncnc(N)c2F)C[C@@H]1N1CCC[C@@H](Nc2cc(Cl)cc(C(F)(F)F)c2)C1=O,7 +pos,test,4800,POS-C032009,NC(=O)c1c(OCc2c(F)cc(Br)cc2F)nsc1NC(=O)NCCCCN1CCCC1,[M+H]+,291522,291524,532.0824,40,60.0,NC(=O)c1c(NC(=O)NCCCCN2CCCC2)snc1OCc1c(F)cc(Br)cc1F,7 +pos,test,4801,POS-C032010,NC(=O)c1c[nH]c(Cc2ccccc2)cc1=O,[M+H]+,38591,38593,229.09715,68,60.0,NC(=O)c1c[nH]c(Cc2ccccc2)cc1=O,4 +pos,test,4802,POS-C032012,NC(=O)c1cc(-c2ccc(S(=O)(=O)C3CCC(Nc4ccc(C(F)(F)F)cn4)CC3)cc2)ccn1,[M+H]+,364445,364447,505.15157,13,60.0,NC(=O)c1nccc(-c2ccc(S(=O)(=O)C3CCC(Nc4ncc(C(F)(F)F)cc4)CC3)cc2)c1,7 +pos,test,4803,POS-C032018,NC(=O)c1cc(N2CCN(CC3CCCCC3)CC2)ncn1,[M+H]+,153720,153722,304.21319,78,60.0,NC(=O)c1cc(N2CCN(CC3CCCCC3)CC2)ncn1,7 +pos,test,4804,POS-C032040,NC(=O)c1ccc(CNC(=O)NC[C@H]2CN(Cc3ccc(Cl)c(Cl)c3)CCO2)cc1,[M+H]+,316769,316771,451.12982,51,30.0,NC(=O)c1ccc(CNC(=O)NC[C@H]2CN(Cc3cc(Cl)c(Cl)cc3)CCO2)cc1,7 +pos,test,4805,POS-C032071,NC(=O)c1cccc2[nH]c(-c3ccc([C@@H]4CCCN4)cc3F)nc12,[M+H]+,206496,206498,325.14592,58,60.0,NC(=O)c1c2nc(-c3c(F)cc([C@@H]4CCCN4)cc3)[nH]c2ccc1,17 +pos,test,4806,POS-C032080,NC(=O)c1ccccc1CCC(=O)N1Cc2ccc(O)cc2C2(CC2)C1,[M+H]+,313133,313135,351.17032,106,20.0,NC(=O)c1ccccc1CCC(=O)N1Cc2c(cc(O)cc2)C2(CC2)C1,7 +pos,test,4807,POS-C032081,NC(=O)c1ccccc1NC(=O)CCCCC(=O)Nc1ccccc1C(N)=O,[M+H]+,483519,483521,383.17138,96,15.0,NC(=O)c1ccccc1NC(=O)CCCCC(=O)Nc1ccccc1C(N)=O,4 +pos,test,4808,POS-C032082,NC(=O)c1ccccc1NC(=O)c1cccc2c(Cl)cccc12,[M+H]+,198815,198817,325.07383,8,15.0,NC(=O)c1ccccc1NC(=O)c1cccc2c(Cl)cccc12,4 +pos,test,4809,POS-C032094,NC(=O)c1cnc(N2CCC(c3ccccn3)CC2)c(Cl)c1,[M+H]+,129728,129730,317.11636,140,20.0,NC(=O)c1cc(Cl)c(N2CCC(c3ccccn3)CC2)nc1,4 +pos,test,4810,POS-C032106,NC(=O)c1nc(-c2c(F)cccc2Cl)oc1Nc1ccc(C(=O)N2CCOCC2)cc1,[M+H]+,304837,304839,445.10734,57,20.0,NC(=O)c1c(Nc2ccc(C(=O)N3CCOCC3)cc2)oc(-c2c(F)cccc2Cl)n1,4 +pos,test,4811,POS-C032115,NC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccccc12,[M+H]+,306191,306193,483.07748,18,30.0,NC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2nc(Br)ccc2)c2ccccc12,4 +pos,test,4812,POS-C032120,NC(=O)c1sc2nc3c(c(-c4cccnc4)c2c1N)CCC3,[M+H]+,121711,121713,311.09611,45,60.0,NC(=O)c1sc2nc3c(c(-c4cccnc4)c2c1N)CCC3,4 +pos,test,4813,POS-C032141,NC(CCCC(N)C(=O)O)C(=O)O,[M+H]+,431958,431960,191.10263,35,20.0,NC(CCCC(N)C(=O)O)C(=O)O,7 +pos,test,4814,POS-C032159,NC(Cc1ccc(F)cc1)C(=O)O,[M+H]+,439425,439427,184.07683,24,15.0,NC(Cc1ccc(F)cc1)C(=O)O,4 +pos,test,4815,POS-C032178,NC(N)=NCCC[C@H](N)C(=O)O,[M+H]+,557524,557526,175.11895,48,20.0,NC(N)=NCCC[C@H](N)C(=O)O,9 +pos,test,4816,POS-C032189,NC(N)=NCc1cccc(I)c1,[M+H]+,501500,501502,275.99922,7,20.0,NC(N)=NCc1cc(I)ccc1,7 +pos,test,4817,POS-C032195,NC(N)=Nc1nc(CSCCN=CNS(=O)(=O)c2ccc(Br)cc2)cs1,[M+H]+,67938,67940,476.98312,9,15.0,NC(N)=Nc1nc(CSCCN=CNS(=O)(=O)c2ccc(Br)cc2)cs1,4 +pos,test,4818,POS-C032201,NC1(C(=O)O)CC2CCC1C2,[M+H]+,435993,435995,156.1019,86,20.0,NC1(C(=O)O)CC2CCC1C2,4 +pos,test,4819,POS-C032214,NC12CC3CC(CC(C3)C1)C2,[M+H]+,5512,5514,152.14338,83,20.0,NC12CC3CC(CC(C3)C1)C2,16 +pos,test,4820,POS-C032234,NC1CCC(Nc2nc(Nc3ccc(C(=O)N4CCCCC4)cc3)c3ncn(-c4cccc(F)c4)c3n2)CC1,[M+H]+,403043,403045,529.28341,22,60.0,NC1CCC(Nc2nc(Nc3ccc(C(=O)N4CCCCC4)cc3)c3ncn(-c4cc(F)ccc4)c3n2)CC1,4 +pos,test,4821,POS-C032236,NC1CCCC(C(=O)N2C3CCC2CC(O)C3)C1,[M+H]+,79001,79003,253.19105,81,60.0,NC1CCCC(C(=O)N2C3CCC2CC(O)C3)C1,7 +pos,test,4822,POS-C032241,NC1CCN(S(=O)(=O)c2cccc3cnccc23)CC1,[M+H]+,68832,68834,292.11142,20,20.0,NC1CCN(S(=O)(=O)c2c3ccncc3ccc2)CC1,7 +pos,test,4823,POS-C032245,NC1CCN(c2cccnc2)C1,[M+H]+,441653,441655,164.11822,83,20.0,NC1CCN(c2cnccc2)C1,4 +pos,test,4824,POS-C032252,NC1N=C(c2ccccc2)c2ccccc2NC1=O,[M+H]+,86046,86048,252.11314,25,20.0,NC1N=C(c2ccccc2)c2ccccc2NC1=O,4 +pos,test,4825,POS-C032260,NCC(=O)NCC(=O)O,[M+H]+,424850,424852,133.06077,29,15.0,NCC(=O)NCC(=O)O,4 +pos,test,4826,POS-C032270,NCC1(CC(=O)O)CCCCC1,[M+H]+,443391,443393,172.13321,78,30.0,NCC1(CC(=O)O)CCCCC1,30 +pos,test,4827,POS-C032281,NCC1CN(C(=O)NCc2noc3ccc(F)cc23)CCO1,[M+H]+,68526,68528,309.13574,35,30.0,NCC1CN(C(=O)NCc2noc3c2cc(F)cc3)CCO1,7 +pos,test,4828,POS-C032290,NCCCCCC(O)(P(=O)(O)O)P(=O)(O)O,[M+H]+,500922,500924,278.0553,24,20.0,NCCCCCC(O)(P(=O)(O)O)P(=O)(O)O,4 +pos,test,4829,POS-C032304,NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O,[M+H]+,420181,420183,900.50501,8,60.0,NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O,3 +pos,test,4830,POS-C032305,NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O,[M+H]+,422977,422979,1056.43898,8,30.0,NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O,3 +pos,test,4831,POS-C032310,NCCCN(CCCCNCCCNC(=O)CCc1ccc(O)c(O)c1)C(=O)CCc1ccc(O)c(O)c1,[M+H]+,401150,401152,531.31771,19,45.0,NCCCN(CCCCNCCCNC(=O)CCc1ccc(O)c(O)c1)C(=O)CCc1ccc(O)c(O)c1,7 +pos,test,4832,POS-C032312,NCCCNCCCCNCCCNC(=O)Cc1cccc2ccccc12,[M+H]+,491361,491363,371.28054,9,30.0,NCCCNCCCCNCCCNC(=O)Cc1cccc2ccccc12,15 +pos,test,4833,POS-C032319,NCCC[C@](N)(C(=O)O)C(F)F,[M+H]+,428811,428813,183.09396,53,60.0,NCCC[C@](N)(C(=O)O)C(F)F,9 +pos,test,4834,POS-C032322,NCCNC(=O)C(CN)(CCCc1ccccc1)CCCc1ccccc1,[M+H]+,360563,360565,368.26964,20,30.0,NCCNC(=O)C(CN)(CCCc1ccccc1)CCCc1ccccc1,7 +pos,test,4835,POS-C032323,NCCNC(=O)Cc1ccc(NC(=O)Cc2ccc(Nc3ncnc4c3ncn4[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cc2)cc1,[M+H]+,399263,399265,577.25176,20,60.0,NCCNC(=O)Cc1ccc(NC(=O)Cc2ccc(Nc3c4ncn([C@@H]5O[C@H](CO)[C@@H](O)[C@H]5O)c4ncn3)cc2)cc1,4 +pos,test,4836,POS-C032330,NCCNc1ncc(C(N)=O)c(Nc2cccc(C(F)(F)F)c2)n1,[M+H]+,63704,63706,341.13322,9,30.0,NCCNc1ncc(C(N)=O)c(Nc2cccc(C(F)(F)F)c2)n1,4 +pos,test,4837,POS-C032332,NCCOCCOCCNC(=O)Cc1ccc(Nc2nc(NCc3ccc(F)cc3)nc(NCC3CCCCC3)n2)cc1,[M+H]+,409739,409741,595.35149,48,20.0,NCCOCCOCCNC(=O)Cc1ccc(Nc2nc(NCc3ccc(F)cc3)nc(NCC3CCCCC3)n2)cc1,5 +pos,test,4838,POS-C032338,NCCS(=O)(=O)O,[M+H]+,404849,404851,126.02194,8,60.0,NCCS(=O)(=O)O,9 +pos,test,4839,POS-C032342,NCCc1c[nH]c(=S)n1[C@H]1COc2c(F)cc(F)cc2C1,[M+H]+,63339,63341,312.09767,120,20.0,NCCc1c[nH]c(=S)n1[C@H]1COc2c(cc(F)cc2F)C1,4 +pos,test,4840,POS-C032343,NCCc1c[nH]c2cc(Br)ccc12,[M+H]+,1069,1071,239.01784,56,20.0,NCCc1c[nH]c2c1ccc(Br)c2,4 +pos,test,4841,POS-C032354,NCCn1ncc2c(N3CCN(c4ccccc4)CC3)ncnc21,[M+H]+,185055,185057,324.19312,12,20.0,NCCn1ncc2c(N3CCN(c4ccccc4)CC3)ncnc21,7 +pos,test,4842,POS-C032361,NC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1,[M+H]+,510333,510335,292.12918,50,20.0,NC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1,7 +pos,test,4843,POS-C032366,NCc1c[nH]c(=S)n1[C@H]1CCc2c(F)cc(F)cc2C1,[M+H]+,63345,63347,296.10275,26,20.0,NCc1c[nH]c(=S)n1[C@H]1CCc2c(cc(F)cc2F)C1,4 +pos,test,4844,POS-C032394,NNc1nncc2ccccc12,[M+H]+,438448,438450,161.08217,47,20.0,NNc1nncc2ccccc12,15 +pos,test,4845,POS-C032405,NS(=O)(=O)Cc1cccc(C(=O)NC2CC23CCCCC3)c1,[M+H]+,148422,148424,323.14239,19,20.0,NS(=O)(=O)Cc1cc(C(=O)NC2CC23CCCCC3)ccc1,7 +pos,test,4846,POS-C032410,NS(=O)(=O)NCCNc1nonc1C(=Nc1ccc(F)c(Br)c1)NO,[M+H]+,13888,13890,437.99899,7,15.0,NS(=O)(=O)NCCNc1nonc1C(=Nc1cc(Br)c(F)cc1)NO,4 +pos,test,4847,POS-C032411,NS(=O)(=O)OC[C@@H]1C[C@@H](n2ccc3c(N[C@H]4CCc5ccccc54)ncnc32)C[C@@H]1O,[M+H]+,320745,320747,444.17,49,20.0,NS(=O)(=O)OC[C@@H]1C[C@@H](n2ccc3c(N[C@H]4CCc5ccccc54)ncnc32)C[C@@H]1O,12 +pos,test,4848,POS-C032414,NS(=O)(=O)c1cc(-c2nn[nH]n2)c(NCc2cccs2)cc1Cl,[M+H]+,22407,22409,371.01462,4,30.0,NS(=O)(=O)c1c(Cl)cc(NCc2cccs2)c(-c2n[nH]nn2)c1,3 +pos,test,4849,POS-C032419,NS(=O)(=O)c1ccc(CCNC(=O)C(Sc2ccccc2)c2ccccc2)cc1,[M+H]+,545220,545222,427.11446,67,60.0,NS(=O)(=O)c1ccc(CCNC(=O)C(Sc2ccccc2)c2ccccc2)cc1,4 +pos,test,4850,POS-C032431,NS(=O)(=O)c1ccc(NC(=S)NCC2CCCO2)cc1,[M+H]+,506122,506124,316.07841,47,60.0,NS(=O)(=O)c1ccc(NC(=S)NCC2CCCO2)cc1,4 +pos,test,4851,POS-C032440,NS(=O)(=O)c1cnc(NC2CCCC(O)C2)s1,[M+H]+,502542,502544,278.06276,38,60.0,NS(=O)(=O)c1cnc(NC2CCCC(O)C2)s1,4 +pos,test,4852,POS-C032444,N[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@H](O)CO,[M+H]+,429245,429247,196.08156,20,30.0,N[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@H](O)CO,4 +pos,test,4853,POS-C032469,N[C@@H](CCO)C(=O)O,[M+H]+,424896,424898,120.06552,33,20.0,N[C@@H](CCO)C(=O)O,4 +pos,test,4854,POS-C032475,N[C@@H](CSCCCO)C(=O)O,[M+H]+,429124,429126,180.06889,60,20.0,N[C@@H](CSCCCO)C(=O)O,10 +pos,test,4855,POS-C032477,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,[M+H]+,13077,13079,205.09715,143,20.0,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,9 +pos,test,4856,POS-C032483,N[C@@H](Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1)C(=O)O,[M+H]+,456243,456245,525.90068,4,20.0,N[C@@H](Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1)C(=O)O,4 +pos,test,4857,POS-C032484,N[C@@H](Cc1ccc(O)c(-c2cc(C[C@H](N)C(=O)O)ccc2O)c1)C(=O)O,[M+H]+,218126,218128,361.13941,20,20.0,N[C@@H](Cc1cc(-c2c(O)ccc(C[C@H](N)C(=O)O)c2)c(O)cc1)C(=O)O,4 +pos,test,4858,POS-C032491,N[C@@H](Cc1cccc(F)c1)CN1C(=O)c2ccccc2C1=O,[M+H]+,161860,161862,299.11903,37,20.0,N[C@@H](Cc1cccc(F)c1)CN1C(=O)c2ccccc2C1=O,9 +pos,test,4859,POS-C032492,N[C@@H](Cc1cccc2ccccc12)C(=O)O,[M+H]+,40751,40753,216.1019,15,30.0,N[C@@H](Cc1cccc2ccccc12)C(=O)O,4 +pos,test,4860,POS-C032498,N[C@@H](Cc1ccccn1)c1ccccc1,[M+H]+,41959,41961,199.12297,28,20.0,N[C@@H](Cc1ccccn1)c1ccccc1,4 +pos,test,4861,POS-C032517,N[C@@H]1c2ccccc2CC12CCNCC2,[M+H]+,508219,508221,203.15427,91,20.0,N[C@@H]1c2ccccc2CC12CCNCC2,4 +pos,test,4862,POS-C032522,N[C@@H]1c2ccccc2C[C@H]1NS(=O)(=O)N1CCCC1,[M+H]+,452554,452556,282.12707,138,20.0,N[C@@H]1c2ccccc2C[C@H]1NS(=O)(=O)N1CCCC1,4 +pos,test,4863,POS-C032523,N[C@@H]1c2cccnc2[C@H](OC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)CC[C@H]1c1cccc(F)c1F,[M+H]+,552957,552959,535.22637,14,60.0,N[C@@H]1c2c(nccc2)[C@H](OC(=O)N2CCC(n3c(=O)[nH]c4c3cccn4)CC2)CC[C@H]1c1c(F)c(F)ccc1,15 +pos,test,4864,POS-C032534,N[C@H](CCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O,[M+H]+,139500,139502,334.13975,17,30.0,N[C@H](CCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O,4 +pos,test,4865,POS-C032557,Nc1[nH]c(=O)nc2nc[nH]c12,[M+H]+,427535,427537,152.05669,9,45.0,Nc1[nH]c(=O)nc2nc[nH]c12,3 +pos,test,4866,POS-C032560,Nc1[nH]nc(Nc2ccccc2)c1-c1nc2ccccc2s1,[M+H]+,119600,119602,308.09644,74,60.0,Nc1[nH]nc(Nc2ccccc2)c1-c1nc2ccccc2s1,4 +pos,test,4867,POS-C032576,Nc1c(C(=O)N2CCN(C3c4ccccc4-c4ccccc43)CC2)[nH]c(=O)[nH]c1=O,[M+H]+,333060,333062,404.17172,9,20.0,Nc1c(C(=O)N2CCN(C3c4ccccc4-c4ccccc43)CC2)[nH]c(=O)[nH]c1=O,4 +pos,test,4868,POS-C032585,Nc1c(C(=O)O)ccnc1-c1ccccc1,[M+H]+,505156,505158,215.0815,34,45.0,Nc1c(C(=O)O)ccnc1-c1ccccc1,7 +pos,test,4869,POS-C032593,Nc1c(O)cccc1C(=O)O,[M+H]+,433562,433564,154.04987,49,30.0,Nc1c(C(=O)O)cccc1O,4 +pos,test,4870,POS-C032600,Nc1cc(/C=C/C(=O)OCCc2ccc(F)cc2)ccc1Cl,[M+H]+,161078,161080,320.08481,27,20.0,Nc1cc(/C=C/C(=O)OCCc2ccc(F)cc2)ccc1Cl,4 +pos,test,4871,POS-C032610,Nc1cc(C2CCN(C(=O)COc3ccccc3)CC2)no1,[M+H]+,138622,138624,302.14992,89,20.0,Nc1cc(C2CCN(C(=O)COc3ccccc3)CC2)no1,7 +pos,test,4872,POS-C032612,Nc1cc(C2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)no1,[M+H]+,131324,131326,316.12918,64,20.0,Nc1cc(C2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)no1,7 +pos,test,4873,POS-C032623,Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1,[M+H]+,202970,202972,375.10186,90,60.0,Nc1c(O[C@H]2CCOC2)cc2ncnc(Nc3cc(Cl)c(F)cc3)c2c1,12 +pos,test,4874,POS-C032626,Nc1cc2c3ccccc3ccc2c2ccccc12,[M+H]+,199143,199145,244.11208,103,20.0,Nc1c2ccccc2c2ccc3ccccc3c2c1,4 +pos,test,4875,POS-C032627,Nc1cc2ccc(Br)cc2cc1OCc1ccccc1,[M+H]+,158501,158503,328.03315,12,20.0,Nc1cc2ccc(Br)cc2cc1OCc1ccccc1,4 +pos,test,4876,POS-C032632,Nc1ccc(-c2ccc(N)cc2C(F)(F)F)c(C(F)(F)F)c1,[M+H]+,55521,55523,321.08209,62,60.0,Nc1ccc(-c2ccc(N)cc2C(F)(F)F)c(C(F)(F)F)c1,10 +pos,test,4877,POS-C032633,Nc1ccc(-c2ccc3ncc4ccc(=O)n(-c5cccc(C(F)(F)F)c5)c4c3c2)cn1,[M+H]+,361490,361492,433.12707,7,20.0,Nc1ncc(-c2cc3c4c(cnc3cc2)ccc(=O)n4-c2cccc(C(F)(F)F)c2)cc1,4 +pos,test,4878,POS-C032637,Nc1ccc(-c2cnc(N)c(-c3ccc(Cl)cc3)c2)cn1,[M+H]+,118718,118720,297.09015,3,20.0,Nc1ncc(-c2cc(-c3ccc(Cl)cc3)c(N)nc2)cc1,4 +pos,test,4879,POS-C032650,Nc1ccc(CNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1,[M+H]+,181715,181717,373.16188,92,20.0,Nc1ccc(CNc2c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3ncn2)cc1,7 +pos,test,4880,POS-C032651,Nc1ccc(C[C@H](N)C(=O)O)cc1,[M+H]+,441202,441204,181.09715,29,20.0,Nc1ccc(C[C@H](N)C(=O)O)cc1,4 +pos,test,4881,POS-C032654,Nc1ccc(N2CCN([C@@H]3C[C@H]4CC[C@@H]3C4)CC2)cc1,[M+H]+,194140,194142,272.21212,19,60.0,Nc1ccc(N2CCN([C@@H]3C[C@H]4CC[C@@H]3C4)CC2)cc1,7 +pos,test,4882,POS-C032659,Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1,[M+H]+,61784,61786,307.0747,10,30.0,Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1,7 +pos,test,4883,POS-C032679,Nc1ccc2c(N(CC3CC3)CC3CC3)ncnc2n1,[M+H]+,103580,103582,270.17132,117,20.0,Nc1nc2ncnc(N(CC3CC3)CC3CC3)c2cc1,7 +pos,test,4884,POS-C032685,Nc1ccc2ncnc(NCCc3ccc(Oc4ccccc4)cc3)c2c1,[M+H]+,331822,331824,357.17099,150,20.0,Nc1cc2c(NCCc3ccc(Oc4ccccc4)cc3)ncnc2cc1,7 +pos,test,4885,POS-C032704,Nc1ccccc1NC(=O)c1ccc(CCCC(=O)Nc2ccc([C@@H]3C[C@H]3N)cc2)cc1,[M+H]+,386329,386331,429.2285,47,20.0,Nc1ccccc1NC(=O)c1ccc(CCCC(=O)Nc2ccc([C@@H]3C[C@H]3N)cc2)cc1,4 +pos,test,4886,POS-C032708,Nc1ccccc1NC1=C2C(=O)c3ccccc3OC2CCC1,[M+H]+,245986,245988,307.1441,86,60.0,Nc1ccccc1NC1=C2C(=O)c3ccccc3OC2CCC1,15 +pos,test,4887,POS-C032719,Nc1ccn([C@H]2CC[C@@H](CO)O2)c(=O)n1,[M+H]+,441805,441807,212.10297,18,15.0,Nc1nc(=O)n([C@H]2CC[C@@H](CO)O2)cc1,9 +pos,test,4888,POS-C032721,Nc1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)n1,[M+H]+,442535,442537,308.06421,16,60.0,Nc1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)n1,4 +pos,test,4889,POS-C032726,Nc1n[n+]([O-])c2ccccc2[n+]1[O-],[M+H]+,432949,432951,179.05635,14,60.0,Nc1[n+]([O-])c2ccccc2[n+]([O-])n1,4 +pos,test,4890,POS-C032728,Nc1n[nH]c(N)c1N=Nc1ccc(O)cc1,[M+H]+,439721,439723,219.09888,28,20.0,Nc1n[nH]c(N)c1N=Nc1ccc(O)cc1,4 +pos,test,4891,POS-C032733,Nc1nc(-c2ccc(F)cc2)nn1C(=O)c1ccc(F)cc1,[M+H]+,81099,81101,301.08954,27,20.0,Nc1nc(-c2ccc(F)cc2)nn1C(=O)c1ccc(F)cc1,4 +pos,test,4892,POS-C032736,Nc1nc(-c2ccccc2)nc(N)c1Cc1ccc2c(c1)OCO2,[M+H]+,204761,204763,321.1346,46,20.0,Nc1nc(-c2ccccc2)nc(N)c1Cc1ccc2c(c1)OCO2,7 +pos,test,4893,POS-C032746,Nc1nc(=O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2C=O,[M+H]+,290916,290918,474.17317,61,60.0,Nc1nc(=O)c2c(NCC(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)N2C=O)[nH]1,12 +pos,test,4894,POS-C032749,Nc1nc(=O)c2nc(Br)n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1,[M+H]+,502757,502759,362.00946,19,60.0,Nc1nc(=O)c2nc(Br)n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1,4 +pos,test,4895,POS-C032751,Nc1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[nH]1,[M+H]+,250543,250545,442.14696,54,20.0,Nc1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[nH]1,12 +pos,test,4896,POS-C032754,Nc1nc(=O)c2ncn(CCC(CO)CO)c2[nH]1,[M+H]+,5116,5118,254.12476,10,20.0,Nc1nc(=O)c2c([nH]1)n(CCC(CO)CO)cn2,15 +pos,test,4897,POS-C032773,Nc1nc(COc2ccc3c(c2)OCO3)nc(N2CCCCC2)n1,[M+H]+,140304,140306,330.15607,14,20.0,Nc1nc(COc2ccc3c(c2)OCO3)nc(N2CCCCC2)n1,7 +pos,test,4898,POS-C032783,Nc1nc(N)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,[M+H]+,435937,435939,260.09895,52,20.0,Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(N)n1,4 +pos,test,4899,POS-C032789,Nc1nc(N2CCOCC2)ncc1C(=O)NCc1ccccc1,[M+H]+,140048,140050,314.16115,23,45.0,Nc1nc(N2CCOCC2)ncc1C(=O)NCc1ccccc1,7 +pos,test,4900,POS-C032813,Nc1nc(SCCc2ccccc2)nc2sc3c(c12)CCC3,[M+H]+,168690,168692,328.09367,21,60.0,Nc1nc(SCCc2ccccc2)nc2sc3c(c12)CCC3,7 +pos,test,4901,POS-C032822,Nc1nc2cc(-c3ccc4ncc(C(=O)N5CCOCC5)n4c3)ccc2o1,[M+H]+,244113,244115,364.14042,150,20.0,Nc1nc2c(ccc(-c3cn4c(C(=O)N5CCOCC5)cnc4cc3)c2)o1,4 +pos,test,4902,POS-C032825,Nc1nc2cc(Cl)ccc2cc1Cc1ccc(Cl)cc1,[M+H]+,116854,116856,303.04503,14,45.0,Nc1nc2cc(Cl)ccc2cc1Cc1ccc(Cl)cc1,11 +pos,test,4903,POS-C032828,Nc1nc2ccc(CC(=O)O)cc2s1,[M+H]+,445560,445562,209.03792,30,20.0,Nc1nc2c(cc(CC(=O)O)cc2)s1,7 +pos,test,4904,POS-C032834,Nc1ncc(-c2cccc(N3CCNCC3)c2)cc1C(=O)Nc1ccncc1,[M+H]+,314153,314155,375.19279,6,20.0,Nc1c(C(=O)Nc2ccncc2)cc(-c2cc(N3CCNCC3)ccc2)cn1,4 +pos,test,4905,POS-C032839,Nc1ncc(C#Cc2c(F)ccc(NS(=O)(=O)c3cc(Cl)cc(CO)c3Cl)c2F)cn1,[M+H]+,238619,238621,485.0048,21,20.0,Nc1ncc(C#Cc2c(F)ccc(NS(=O)(=O)c3cc(Cl)cc(CO)c3Cl)c2F)cn1,4 +pos,test,4906,POS-C032840,Nc1ncc(C(=O)NC2CN(C(=O)C3CC3)C2)c2ccc(-c3cccc(F)c3)nc12,[M+H]+,489345,489347,406.16738,26,30.0,Nc1c2nc(-c3cc(F)ccc3)ccc2c(C(=O)NC2CN(C(=O)C3CC3)C2)cn1,7 +pos,test,4907,POS-C032843,Nc1ncc(Cc2ccc(Br)cc2)s1,[M+H]+,8769,8771,268.97426,107,20.0,Nc1ncc(Cc2ccc(Br)cc2)s1,4 +pos,test,4908,POS-C032852,Nc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCCCC2)n1,[M+H]+,251988,251990,338.17755,136,20.0,Nc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCCCC2)n1,5 +pos,test,4909,POS-C032876,Nc1ncnc2c1C(=O)N(c1ccc(C3CCC(CC(=O)O)CC3)cc1)CCO2,[M+H]+,318599,318601,397.18703,130,20.0,Nc1c2C(=O)N(c3ccc(C4CCC(CC(=O)O)CC4)cc3)CCOc2ncn1,7 +pos,test,4910,POS-C032877,Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2C1CCCC1,[M+H]+,491830,491832,371.18664,5,20.0,Nc1c2c(-c3ccc(Oc4ccccc4)cc3)cn(C3CCCC3)c2ncn1,7 +pos,test,4911,POS-C032880,Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2[C@@H]1CCCNC1,[M+H]+,334754,334756,387.19279,79,20.0,Nc1c2c(-c3ccc(Oc4ccccc4)cc3)nn([C@@H]3CCCNC3)c2ncn1,15 +pos,test,4912,POS-C032887,Nc1ncnc2c1ccn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,[M+H]+,448058,448060,267.10878,19,60.0,Nc1c2ccn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2ncn1,7 +pos,test,4913,POS-C032890,Nc1ncnc2c1nc(Br)n2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]2[C@H]1O,[M+H]+,1097,1099,407.97031,13,20.0,Nc1c2nc(Br)n([C@@H]3O[C@@H]4COP(=O)(O)O[C@H]4[C@H]3O)c2ncn1,4 +pos,test,4914,POS-C032892,Nc1ncnc2c1ncn2C1CCCO1,[M+H]+,440235,440237,206.10364,126,20.0,Nc1c2ncn(C3CCCO3)c2ncn1,4 +pos,test,4915,POS-C032922,Nc1nnc(CSCc2ccc(Cl)cc2Cl)s1,[M+H]+,447584,447586,305.96877,12,30.0,Nc1nnc(CSCc2ccc(Cl)cc2Cl)s1,12 +pos,test,4916,POS-C032923,Nc1nnc(SCC(=O)Nc2cccc3nsnc23)s1,[M+H]+,8586,8588,324.99945,22,20.0,Nc1nnc(SCC(=O)Nc2cccc3nsnc23)s1,4 +pos,test,4917,POS-C032930,Nc1nnnn1NCc1ccc(-c2ccc(F)c(Cl)c2)o1,[M+H]+,21605,21607,309.06614,25,15.0,Nc1nnnn1NCc1ccc(-c2ccc(F)c(Cl)c2)o1,9 +pos,test,4918,POS-C032944,Nn1cnc2scc(-c3ccc(Cc4ccccc4)cc3)c2c1=O,[M+H]+,240389,240391,334.10086,8,20.0,Nn1cnc2c(c(-c3ccc(Cc4ccccc4)cc3)cs2)c1=O,7 +pos,test,4919,POS-C032948,O=C(/C=C/C=C/CCCCCC/C=C/c1ccc2c(c1)OCO2)N1CCCCC1,[M+H]+,381577,381579,396.25332,18,20.0,O=C(/C=C/C=C/CCCCCC/C=C/c1cc2c(cc1)OCO2)N1CCCCC1,7 +pos,test,4920,POS-C032963,O=C(/C=C/c1ccc(O)c(O)c1)OC[C@H]1O[C@@H](OCCc2ccc(O)c(O)c2)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O,[M+H]+,403766,403768,641.20761,13,15.0,O=C(/C=C/c1ccc(O)c(O)c1)OC[C@H]1O[C@@H](OCCc2ccc(O)c(O)c2)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O,4 +pos,test,4921,POS-C032972,O=C(/C=C/c1ccc(O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O,[M+H]+,367756,367758,523.14462,16,20.0,O=C(/C=C/c1ccc(O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O,2 +pos,test,4922,POS-C032989,O=C(/C=C/c1ccc(O)cc1)c1c(O)cc(O)cc1O,[M+H]+,84764,84766,273.07575,17,20.0,O=C(/C=C/c1ccc(O)cc1)c1c(O)cc(O)cc1O,7 +pos,test,4923,POS-C032999,O=C(/C=C/c1ccccc1)N1CCCC1,[M+H]+,43975,43977,202.12264,13,20.0,O=C(/C=C/c1ccccc1)N1CCCC1,7 +pos,test,4924,POS-C033003,O=C(/C=C/c1ccccc1)OC[C@]12O[C@H]1[C@@H](O)[C@@H]1C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]12,[M+H]+,369146,369148,493.17044,10,20.0,O=C(/C=C/c1ccccc1)OC[C@]12O[C@H]1[C@@H](O)[C@@H]1C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]12,3 +pos,test,4925,POS-C033017,O=C(C(O)C1CCOCC1)N1CCC(c2nnc3n2CCCC3)CC1,[M+H]+,236991,236993,349.22342,121,20.0,O=C(C(O)C1CCOCC1)N1CCC(c2nnc3CCCCn32)CC1,7 +pos,test,4926,POS-C033019,O=C(C(O)c1cccc(C(F)(F)F)c1)N1CCc2ccccc2C1,[M+H]+,203664,203666,336.12059,33,30.0,O=C(C(O)c1cc(C(F)(F)F)ccc1)N1CCc2ccccc2C1,4 +pos,test,4927,POS-C033021,O=C(C(c1ccc(F)cc1)C1CC1)N1CCc2c([nH]c(=O)[nH]c2=O)C1,[M+H]+,209591,209593,344.1405,14,30.0,O=C(C(c1ccc(F)cc1)C1CC1)N1CCc2c(C1)[nH]c(=O)[nH]c2=O,4 +pos,test,4928,POS-C033022,O=C(C(c1ccccc1)c1ccccc1)N1CCC(Oc2ccncc2Cl)C1,[M+H]+,546871,546873,393.13643,38,20.0,O=C(C(c1ccccc1)c1ccccc1)N1CCC(Oc2ccncc2Cl)C1,7 +pos,test,4929,POS-C033035,O=C(C1CC(=O)N(C2CCOCC2)C1)N1CC2CCCC2(COc2ncc(F)cn2)C1,[M+H]+,344183,344185,433.22456,30,20.0,O=C(C1CC(=O)N(C2CCOCC2)C1)N1CC2CCCC2(COc2ncc(F)cn2)C1,4 +pos,test,4930,POS-C033041,O=C(C1CC(=O)N(c2ccccc2)C1)N1CCN(C2CC2)C(=O)C1,[M+H]+,221061,221063,328.16557,37,60.0,O=C(C1CC(=O)N(c2ccccc2)C1)N1CCN(C2CC2)C(=O)C1,4 +pos,test,4931,POS-C033042,O=C(C1CC(F)(F)C1)N1C2CCC1CC(n1cc(Br)cn1)C2,[M+H]+,98017,98019,374.06741,6,20.0,O=C(C1CC(F)(F)C1)N1C2CCC1CC(n1cc(Br)cn1)C2,4 +pos,test,4932,POS-C033048,O=C(C1CC1)N1CCCN(c2cccc(F)n2)CC1,[M+H]+,71213,71215,264.15067,47,20.0,O=C(C1CC1)N1CCCN(c2nc(F)ccc2)CC1,7 +pos,test,4933,POS-C033049,O=C(C1CC1)N1CCCN(c2nnc(Cc3ccccc3)s2)CC1,[M+H]+,226101,226103,343.15871,126,20.0,O=C(C1CC1)N1CCCN(c2nnc(Cc3ccccc3)s2)CC1,7 +pos,test,4934,POS-C033052,O=C(C1CC1)N1CCN(Cc2ccc(C(F)(F)F)cc2)CC1,[M+H]+,137230,137232,313.15222,55,20.0,O=C(C1CC1)N1CCN(Cc2ccc(C(F)(F)F)cc2)CC1,7 +pos,test,4935,POS-C033057,O=C(C1CC1)N1CCN=C1SCc1ccc(C(F)(F)F)cc1,[M+H]+,89794,89796,329.09299,22,20.0,O=C(C1CC1)N1CCN=C1SCc1ccc(C(F)(F)F)cc1,7 +pos,test,4936,POS-C033060,O=C(C1CC1)N1CCc2sc(S(=O)(=O)N3CCN(c4ccccc4)CC3)cc2C1,[M+H]+,320066,320068,432.14101,16,60.0,O=C(C1CC1)N1CCc2sc(S(=O)(=O)N3CCN(c4ccccc4)CC3)cc2C1,4 +pos,test,4937,POS-C033079,O=C(C1CCC(F)(F)CC1)N1CCCC(c2nc(=O)[nH][nH]2)C1,[M+H]+,75127,75129,315.16271,6,20.0,O=C(C1CCC(F)(F)CC1)N1CCCC(c2nc(=O)[nH][nH]2)C1,4 +pos,test,4938,POS-C033087,O=C(C1CCCC1)N1CC2CCC2(Nc2nc3ccccc3o2)C1,[M+H]+,480304,480306,326.1863,32,20.0,O=C(C1CCCC1)N1CC2CCC2(Nc2nc3ccccc3o2)C1,7 +pos,test,4939,POS-C033092,O=C(C1CCCC1)N1CCN(CC(O)C2CC2)CC1,[M+H]+,515284,515286,267.2067,13,20.0,O=C(C1CCCC1)N1CCN(CC(O)C2CC2)CC1,7 +pos,test,4940,POS-C033093,O=C(C1CCCC1)N1CCN=C1SCc1c(F)cccc1Cl,[M+H]+,133194,133196,341.08852,43,60.0,O=C(C1CCCC1)N1CCN=C1SCc1c(F)cccc1Cl,7 +pos,test,4941,POS-C033099,O=C(C1CCCCC1)N1CCCC1c1nc2ccccc2s1,[M+H]+,224941,224943,315.15256,14,60.0,O=C(C1CCCCC1)N1CCCC1c1nc2ccccc2s1,7 +pos,test,4942,POS-C033100,O=C(C1CCCCC1)N1CCN(CC(O)c2ccco2)CC1,[M+H]+,526720,526722,307.20162,59,20.0,O=C(C1CCCCC1)N1CCN(CC(O)c2ccco2)CC1,7 +pos,test,4943,POS-C033106,O=C(C1CCCCO1)N1CCC(COc2cccc(C(F)(F)F)n2)CC1,[M+H]+,530977,530979,373.17335,25,20.0,O=C(C1CCCCO1)N1CCC(COc2cccc(C(F)(F)F)n2)CC1,7 +pos,test,4944,POS-C033112,O=C(C1CCCN(Cc2nnc(C(F)(F)F)o2)C1)N1CCSCC1,[M+H]+,73202,73204,365.12536,14,60.0,O=C(C1CCCN(Cc2nnc(C(F)(F)F)o2)C1)N1CCSCC1,5 +pos,test,4945,POS-C033134,O=C(C1CCCO1)N1CCC(Oc2ncc(Cl)cn2)CC1,[M+H]+,70941,70943,312.11095,36,20.0,O=C(C1CCCO1)N1CCC(Oc2ncc(Cl)cn2)CC1,4 +pos,test,4946,POS-C033138,O=C(C1CCCOC1)N1CCC(c2noc3cc(F)ccc23)CC1,[M+H]+,474678,474680,333.1609,11,20.0,O=C(C1CCCOC1)N1CCC(c2noc3c2ccc(F)c3)CC1,7 +pos,test,4947,POS-C033142,O=C(C1CCN(Cc2cc3ccccc3n2Cc2cccc(F)c2)CC1)N1CCCC1,[M+H]+,387177,387179,420.24457,150,20.0,O=C(C1CCN(Cc2cc3ccccc3n2Cc2cccc(F)c2)CC1)N1CCCC1,5 +pos,test,4948,POS-C033145,O=C(C1CCN(S(=O)(=O)c2cccc3nonc23)CC1)N1CCc2ccccc2C1,[M+H]+,313988,313990,427.14345,27,30.0,O=C(C1CCN(S(=O)(=O)c2cccc3nonc23)CC1)N1CCc2ccccc2C1,4 +pos,test,4949,POS-C033149,O=C(C1CCN(c2ccc3cccc(O)c3n2)CC1)N1CCC(N2CCCC2)C1,[M+H]+,359257,359259,395.24415,42,60.0,O=C(C1CCN(c2ccc3cccc(O)c3n2)CC1)N1CCC(N2CCCC2)C1,4 +pos,test,4950,POS-C033152,O=C(C1CCN(c2cncnc2N2CCCCC2)CC1)N1CCC(N2CCCCC2)CC1,[M+H]+,382825,382827,441.33364,53,60.0,O=C(C1CCN(c2cncnc2N2CCCCC2)CC1)N1CCC(N2CCCCC2)CC1,4 +pos,test,4951,POS-C033157,O=C(C1CCOCC1)N1CCC(Oc2ccncc2Br)C1,[M+H]+,101793,101795,355.06518,27,60.0,O=C(C1CCOCC1)N1CCC(Oc2ccncc2Br)C1,4 +pos,test,4952,POS-C033167,O=C(C1CN(C(=O)C2CCCCC2)C1)N1CCC(c2ccncn2)CC1,[M+H]+,299262,299264,357.2285,20,30.0,O=C(C1CN(C(=O)C2CCCCC2)C1)N1CCC(c2ncncc2)CC1,7 +pos,test,4953,POS-C033176,O=C(C1CN(c2cnc3ccccc3n2)CCO1)N1CCCCC1,[M+H]+,225459,225461,327.18155,145,20.0,O=C(C1CN(c2cnc3ccccc3n2)CCO1)N1CCCCC1,7 +pos,test,4954,POS-C033178,O=C(C1CN(c2ncc(Cl)cc2Cl)CCO1)N1CCOCC1,[M+H]+,68012,68014,346.07197,10,20.0,O=C(C1CN(c2ncc(Cl)cc2Cl)CCO1)N1CCOCC1,4 +pos,test,4955,POS-C033186,O=C(C1COc2ccccc2O1)N1CCC(COc2ccncc2Cl)CC1,[M+H]+,538745,538747,389.12626,17,20.0,O=C(C1COc2ccccc2O1)N1CCC(COc2ccncc2Cl)CC1,4 +pos,test,4956,POS-C033188,O=C(C1COc2ccccc2O1)N1CCCC(Oc2cnccn2)C1,[M+H]+,214046,214048,342.14483,16,15.0,O=C(C1COc2ccccc2O1)N1CCCC(Oc2cnccn2)C1,7 +pos,test,4957,POS-C033190,O=C(C1Cc2cc(F)ccc2O1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1,[M+H]+,308205,308207,382.15615,103,20.0,O=C(C1Cc2c(ccc(F)c2)O1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1,4 +pos,test,4958,POS-C033192,O=C(C1NCc2[nH]ncc21)N1CCC(c2cccc(F)c2F)CC1,[M+H]+,170570,170572,333.15214,14,20.0,O=C(C1NCc2c1cn[nH]2)N1CCC(c2c(F)c(F)ccc2)CC1,7 +pos,test,4959,POS-C033196,O=C(CC(=O)N1CCOC(c2cccs2)C1)NCC(F)(F)F,[M+H]+,43162,43164,337.08282,24,20.0,O=C(CC(=O)N1CCOC(c2cccs2)C1)NCC(F)(F)F,4 +pos,test,4960,POS-C033197,O=C(CC(C(=O)O)N1CCOCC1)Nc1ccc(F)cc1F,[M+H]+,509929,509931,315.11509,39,20.0,O=C(CC(C(=O)O)N1CCOCC1)Nc1ccc(F)cc1F,14 +pos,test,4961,POS-C033203,O=C(CC(c1ccccc1)c1ccccc1)NCCS(=O)(=O)N1CCc2ccccc2C1,[M+H]+,551105,551107,449.18934,9,20.0,O=C(CC(c1ccccc1)c1ccccc1)NCCS(=O)(=O)N1CCc2ccccc2C1,7 +pos,test,4962,POS-C033205,O=C(CC(c1ccccc1)c1ccccc1)NCCc1ccccc1,[M+H]+,492181,492183,330.18524,88,20.0,O=C(CC(c1ccccc1)c1ccccc1)NCCc1ccccc1,7 +pos,test,4963,POS-C033211,O=C(CC(c1cccs1)n1cccc1)N1CCN(c2ccccn2)CC1,[M+H]+,483551,483553,367.15871,21,20.0,O=C(CC(c1cccs1)n1cccc1)N1CCN(c2ccccn2)CC1,7 +pos,test,4964,POS-C033222,O=C(CC1(O)C(=O)Nc2c(Cl)ccc(Cl)c21)c1ccc(C2CC2)cc1,[M+H]+,477822,477824,376.05017,9,20.0,O=C(CC1(O)C(=O)Nc2c(Cl)ccc(Cl)c21)c1ccc(C2CC2)cc1,4 +pos,test,4965,POS-C033229,O=C(CC1(n2cccc2)CCOCC1)Nc1ccc(Cl)cn1,[M+H]+,133337,133339,320.11603,19,15.0,O=C(CC1(n2cccc2)CCOCC1)Nc1ccc(Cl)cn1,7 +pos,test,4966,POS-C033234,O=C(CC1C=CCC1)NC(C(=O)O)c1ccc(Cl)cc1,[M+H]+,92407,92409,294.08915,105,20.0,O=C(CC1C=CCC1)NC(C(=O)O)c1ccc(Cl)cc1,4 +pos,test,4967,POS-C033236,O=C(CC1CC(c2ccc(F)cc2F)=NO1)N1CCOCC1,[M+H]+,457194,457196,311.12018,19,20.0,O=C(CC1CC(c2c(F)cc(F)cc2)=NO1)N1CCOCC1,4 +pos,test,4968,POS-C033242,O=C(CC1CC2CCC(C1)N2)Nc1ccc(OC2CCCC2)cc1,[M+H]+,540471,540473,329.22235,102,20.0,O=C(CC1CC2CCC(C1)N2)Nc1ccc(OC2CCCC2)cc1,7 +pos,test,4969,POS-C033244,O=C(CC1CC2CCC1C2)N1CCCc2n[nH]nc21,[M+H]+,75665,75667,261.17099,34,20.0,O=C(CC1CC2CCC1C2)N1CCCc2n[nH]nc21,4 +pos,test,4970,POS-C033250,O=C(CC1CCCC(CC(=O)c2ccccc2)N1)c1ccccc1,[M+H]+,316455,316457,322.18016,26,20.0,O=C(CC1CCCC(CC(=O)c2ccccc2)N1)c1ccccc1,7 +pos,test,4971,POS-C033255,O=C(CC1CCCC1)N1CCC(c2nc(-c3ccncc3)no2)C1,[M+H]+,225539,225541,327.18155,66,20.0,O=C(CC1CCCC1)N1CCC(c2nc(-c3ccncc3)no2)C1,5 +pos,test,4972,POS-C033258,O=C(CC1CCCC1)N1CCN(Cc2nc(C3CC3)cs2)CC1,[M+H]+,236262,236264,334.19476,4,20.0,O=C(CC1CCCC1)N1CCN(Cc2nc(C3CC3)cs2)CC1,9 +pos,test,4973,POS-C033266,O=C(CC1CCCCC1)N1CCCN(C2CCN(Cc3ccccc3)C2=O)CC1,[M+H]+,494390,494392,398.2802,24,20.0,O=C(CC1CCCCC1)N1CCCN(C2CCN(Cc3ccccc3)C2=O)CC1,7 +pos,test,4974,POS-C033284,O=C(CC1CCNC1)Nc1cccc(-c2cnco2)c1,[M+H]+,96300,96302,272.13935,27,60.0,O=C(CC1CCNC1)Nc1cccc(-c2cnco2)c1,7 +pos,test,4975,POS-C033292,O=C(CC1CSc2ccccc2NC1=O)Nc1ccccc1,[M+H]+,164681,164683,313.10053,37,60.0,O=C(CC1CSc2ccccc2NC1=O)Nc1ccccc1,4 +pos,test,4976,POS-C033295,O=C(CC1CSc2nccc(=O)n21)NCc1ccccc1Cl,[M+H]+,86892,86894,336.0568,41,20.0,O=C(CC1CSc2nccc(=O)n21)NCc1ccccc1Cl,7 +pos,test,4977,POS-C033303,O=C(CC1Sc2ccccc2NC1=O)NC1CCCCC1,[M+H]+,142363,142365,305.13182,63,20.0,O=C(CC1Sc2ccccc2NC1=O)NC1CCCCC1,7 +pos,test,4978,POS-C033316,O=C(CCC(=O)Nc1ccccc1)NNC(=O)Nc1ccccc1,[M+H]+,172581,172583,327.14517,24,20.0,O=C(CCC(=O)Nc1ccccc1)NNC(=O)Nc1ccccc1,4 +pos,test,4979,POS-C033318,O=C(CCC(=O)Nc1noc2ccccc12)NCCc1ccc(Cl)cc1,[M+H]+,244918,244920,372.11095,25,20.0,O=C(CCC(=O)Nc1noc2ccccc12)NCCc1ccc(Cl)cc1,4 +pos,test,4980,POS-C033323,O=C(CCC(F)(F)F)N1CCCC(COc2ccncc2)C1,[M+H]+,102236,102238,317.14714,24,20.0,O=C(CCC(F)(F)F)N1CCCC(COc2ccncc2)C1,15 +pos,test,4981,POS-C033324,O=C(CCC(F)(F)F)N1CCCC(c2n[nH]c(C3CC3)n2)C1,[M+H]+,73128,73130,317.15837,150,60.0,O=C(CCC(F)(F)F)N1CCCC(c2n[nH]c(C3CC3)n2)C1,7 +pos,test,4982,POS-C033336,O=C(CCC1CCCC1)Nc1ccc(CC(=O)NC2CC2)cc1,[M+H]+,536153,536155,315.2067,11,60.0,O=C(CCC1CCCC1)Nc1ccc(CC(=O)NC2CC2)cc1,4 +pos,test,4983,POS-C033348,O=C(CCC1CCN(c2cc(NC3CC3)ncn2)CC1)NCc1cc(F)ccc1F,[M+H]+,341858,341860,416.22564,82,20.0,O=C(CCC1CCN(c2cc(NC3CC3)ncn2)CC1)NCc1cc(F)ccc1F,6 +pos,test,4984,POS-C033357,O=C(CCC1CCNC1)Nc1ccc(C(=O)N2CCc3ccccc32)cc1,[M+H]+,339358,339360,364.20195,44,60.0,O=C(CCC1CCNC1)Nc1ccc(C(=O)N2CCc3ccccc32)cc1,7 +pos,test,4985,POS-C033360,O=C(CCC1CCNCC1)N1CCN(c2cnccn2)CC1,[M+H]+,153714,153716,304.21319,19,30.0,O=C(CCC1CCNCC1)N1CCN(c2nccnc2)CC1,7 +pos,test,4986,POS-C033365,O=C(CCC1Cc2ccccc2NC1=O)Nc1c(-c2ccccc2)[nH][nH]c1=O,[M+H]+,309056,309058,377.16082,79,20.0,O=C(CCC1Cc2ccccc2NC1=O)Nc1c(-c2ccccc2)[nH][nH]c1=O,7 +pos,test,4987,POS-C033379,O=C(CCCCCCNC(=O)c1cnc(N(c2ccccc2)c2ccccc2)nc1)NO,[M+H]+,368316,368318,434.21867,18,60.0,O=C(CCCCCCNC(=O)c1cnc(N(c2ccccc2)c2ccccc2)nc1)NO,5 +pos,test,4988,POS-C033391,O=C(CCCN1C(=O)c2ccccc2C1=O)Nc1cccc(Cl)c1Cl,[M+H]+,199646,199648,377.04542,11,20.0,O=C(CCCN1C(=O)c2ccccc2C1=O)Nc1cccc(Cl)c1Cl,4 +pos,test,4989,POS-C033396,O=C(CCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1,[M+H]+,337243,337245,382.19253,9,20.0,O=C(CCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1,7 +pos,test,4990,POS-C033415,O=C(CCCc1ccc(-c2ccccc2F)cc1)Nc1ccc(O)cc1,[M+H]+,331316,331318,350.15508,39,60.0,O=C(CCCc1ccc(-c2ccccc2F)cc1)Nc1ccc(O)cc1,4 +pos,test,4991,POS-C033420,O=C(CCCc1ccccc1)NCCCn1ccnc1-c1ccccc1,[M+H]+,339293,339295,348.20704,11,60.0,O=C(CCCc1ccccc1)NCCCn1ccnc1-c1ccccc1,7 +pos,test,4992,POS-C033427,O=C(CCCc1nc(=O)c2ccccc2[nH]1)Nc1ccc(Cn2cncn2)cc1,[M+H]+,486287,486289,389.17205,8,20.0,O=C(CCCc1nc(=O)c2ccccc2[nH]1)Nc1ccc(Cn2cncn2)cc1,7 +pos,test,4993,POS-C033429,O=C(CCCc1nc2ccccc2[nH]1)NC1CCCC1,[M+H]+,145276,145278,272.17574,15,30.0,O=C(CCCc1nc2ccccc2[nH]1)NC1CCCC1,7 +pos,test,4994,POS-C033440,O=C(CCCn1cnnn1)NCCn1cnc2cc(Cl)ccc21,[M+H]+,454352,454354,334.11776,18,20.0,O=C(CCCn1cnnn1)NCCn1cnc2cc(Cl)ccc21,7 +pos,test,4995,POS-C033443,O=C(CCCn1nc(-c2ccco2)ccc1=O)NCc1ccco1,[M+H]+,168178,168180,328.12918,10,15.0,O=C(CCCn1nc(-c2ccco2)ccc1=O)NCc1ccco1,7 +pos,test,4996,POS-C033444,O=C(CCCn1ncn2c(cc3occc32)c1=O)N1CCN(c2ccccn2)CC1,[M+H]+,314284,314286,407.18261,17,30.0,O=C(CCCn1ncn2c(cc3c2cco3)c1=O)N1CCN(c2ccccn2)CC1,7 +pos,test,4997,POS-C033447,O=C(CCN1C(=O)c2ccccc2S1(=O)=O)N1CCN(c2ccccc2F)CC1,[M+H]+,538336,538338,418.12313,19,20.0,O=C(CCN1C(=O)c2ccccc2S1(=O)=O)N1CCN(c2ccccc2F)CC1,4 +pos,test,4998,POS-C033450,O=C(CCN1CCCCC1)NNC(=S)NC(=O)c1ccc(Br)cc1,[M+H]+,144697,144699,413.06413,27,60.0,O=C(CCN1CCCCC1)NNC(=S)NC(=O)c1ccc(Br)cc1,9 +pos,test,4999,POS-C033461,O=C(CCNC(=O)c1ccc(OC(F)(F)F)cc1)N[C@@H]1CCCc2ccccc21,[M+H]+,486705,486707,407.1577,18,60.0,O=C(CCNC(=O)c1ccc(OC(F)(F)F)cc1)N[C@@H]1CCCc2ccccc21,7 +pos,test,5000,POS-C033463,O=C(CCNc1c(-c2ccc(F)cc2)nc2cnccn12)NCc1ccccn1,[M+H]+,306834,306836,391.16771,57,45.0,O=C(CCNc1c(-c2ccc(F)cc2)nc2cnccn12)NCc1ccccn1,4 +pos,test,5001,POS-C033474,O=C(CCS(=O)(=O)c1ccc2ccccc2c1)N1CCCC1,[M+H]+,178044,178046,318.11584,10,20.0,O=C(CCS(=O)(=O)c1ccc2ccccc2c1)N1CCCC1,7 +pos,test,5002,POS-C033486,O=C(CCSc1nnnn1-c1ccccc1)Nc1cccc2ccccc12,[M+H]+,276905,276907,376.12266,30,15.0,O=C(CCSc1nnnn1-c1ccccc1)Nc1cccc2ccccc12,7 +pos,test,5003,POS-C033488,O=C(CCc1c(-c2ccc(Br)cc2)nc2ccccn12)NCc1cccnc1,[M+H]+,489157,489159,435.0815,52,60.0,O=C(CCc1c(-c2ccc(Br)cc2)nc2ccccn12)NCc1cnccc1,4 +pos,test,5004,POS-C033492,O=C(CCc1c(F)cccc1Cl)N1CC(n2ccnn2)C1,[M+H]+,60397,60399,309.09129,21,20.0,O=C(CCc1c(F)cccc1Cl)N1CC(n2ccnn2)C1,7 +pos,test,5005,POS-C033493,O=C(CCc1c[nH]c2ccccc12)N1CCC(O)(c2ccc(Cl)cc2)CC1,[M+H]+,335320,335322,383.15208,65,20.0,O=C(CCc1c[nH]c2ccccc12)N1CCC(O)(c2ccc(Cl)cc2)CC1,4 +pos,test,5006,POS-C033494,O=C(CCc1c[nH]c2ccccc12)N1CCCN(C2CCN(CC3CC3)C2=O)CC1,[M+H]+,371355,371357,409.2598,115,45.0,O=C(CCc1c[nH]c2ccccc12)N1CCCN(C2CCN(CC3CC3)C2=O)CC1,4 +pos,test,5007,POS-C033495,O=C(CCc1c[nH]c2ccccc12)N1CCN(S(=O)(=O)c2cccc3nonc23)CC1,[M+H]+,311738,311740,440.1387,78,20.0,O=C(CCc1c[nH]c2ccccc12)N1CCN(S(=O)(=O)c2cccc3nonc23)CC1,4 +pos,test,5008,POS-C033496,O=C(CCc1cc(Cl)no1)N(CCS(=O)(=O)N1CCCCCC1)Cc1ccncc1,[M+H]+,540443,540445,455.15143,116,60.0,O=C(CCc1cc(Cl)no1)N(CCS(=O)(=O)N1CCCCCC1)Cc1ccncc1,4 +pos,test,5009,POS-C033504,O=C(CCc1ccc(F)c(Cl)c1)N1CCC2CN(c3ccccn3)CC21,[M+H]+,284049,284051,374.14299,45,20.0,O=C(CCc1ccc(F)c(Cl)c1)N1CCC2CN(c3ccccn3)CC21,7 +pos,test,5010,POS-C033508,O=C(CCc1ccc2c(c1)CCO2)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,[M+H]+,334188,334190,379.16523,20,15.0,O=C(CCc1cc2c(cc1)OCC2)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,7 +pos,test,5011,POS-C033511,O=C(CCc1ccc2c(c1)OCCO2)NCC(=O)N1CCCCC1,[M+H]+,231152,231154,333.18088,70,20.0,O=C(CCc1cc2c(cc1)OCCO2)NCC(=O)N1CCCCC1,7 +pos,test,5012,POS-C033518,O=C(CCc1cccc(Cl)c1)N1CCC(Oc2ccncc2Br)C1,[M+H]+,208593,208595,409.03129,27,20.0,O=C(CCc1cccc(Cl)c1)N1CCC(Oc2ccncc2Br)C1,4 +pos,test,5013,POS-C033520,O=C(CCc1cccc(Cl)c1)N1CCCC(Oc2ccncc2)C1,[M+H]+,534305,534307,345.13643,36,20.0,O=C(CCc1cccc(Cl)c1)N1CCCC(Oc2ccncc2)C1,4 +pos,test,5014,POS-C033522,O=C(CCc1cccc(Cl)c1)NCC1CCCN1c1nccs1,[M+H]+,178661,178663,350.10884,45,20.0,O=C(CCc1cccc(Cl)c1)NCC1CCCN1c1nccs1,7 +pos,test,5015,POS-C033540,O=C(CCc1ccccc1)N1CCCN(c2nnc3ccc(Cl)cn23)CC1,[M+H]+,286165,286167,384.15856,4,20.0,O=C(CCc1ccccc1)N1CCCN(c2nnc3ccc(Cl)cn23)CC1,6 +pos,test,5016,POS-C033543,O=C(CCc1ccccc1)NCC1CCN(C2CCCC2)CC1,[M+H]+,300779,300781,315.24309,12,20.0,O=C(CCc1ccccc1)NCC1CCN(C2CCCC2)CC1,7 +pos,test,5017,POS-C033551,O=C(CCc1ccccc1)Nc1ccc(OCC2CCCO2)cc1,[M+H]+,291201,291203,326.17507,29,60.0,O=C(CCc1ccccc1)Nc1ccc(OCC2CCCO2)cc1,7 +pos,test,5018,POS-C033567,O=C(CCc1ccccc1F)NC(c1ccsc1)c1cccs1,[M+H]+,203868,203870,346.07301,94,20.0,O=C(CCc1ccccc1F)NC(c1cscc1)c1cccs1,4 +pos,test,5019,POS-C033570,O=C(CCc1ccccc1F)NCC1(c2ccsc2)CC1,[M+H]+,171273,171275,304.11659,94,20.0,O=C(CCc1ccccc1F)NCC1(c2ccsc2)CC1,7 +pos,test,5020,POS-C033580,O=C(CCc1csc2nc(C3CC3)cn12)NCc1ccccc1F,[M+H]+,209665,209667,344.12274,15,20.0,O=C(CCc1csc2nc(C3CC3)cn12)NCc1ccccc1F,5 +pos,test,5021,POS-C033604,O=C(CCc1nnc2c3cc(-c4ccc(F)cc4)nn3ccn12)NCCc1cccnc1,[M+H]+,349092,349094,430.17861,108,20.0,O=C(CCc1nnc2c3cc(-c4ccc(F)cc4)nn3ccn12)NCCc1cccnc1,4 +pos,test,5022,POS-C033605,O=C(CCc1nnc2c3cc(-c4ccccc4)nn3ccn12)N1CCC2(CC1)OCCO2,[M+H]+,354083,354085,433.19826,14,30.0,O=C(CCc1nnc2c3cc(-c4ccccc4)nn3ccn12)N1CCC2(CC1)OCCO2,4 +pos,test,5023,POS-C033606,O=C(CCc1nnc2ccc(N3CCC4(CC3)OCCO4)nn12)N1CCN(c2ccccn2)CC1,[M+H]+,549676,549678,479.25136,5,20.0,O=C(CCc1nnc2ccc(N3CCC4(CC3)OCCO4)nn12)N1CCN(c2ccccn2)CC1,4 +pos,test,5024,POS-C033610,O=C(CCl)Nc1cccc(NC2=NS(=O)(=O)c3ccccc32)c1,[M+H]+,83284,83286,350.03607,39,45.0,O=C(CCl)Nc1cccc(NC2=NS(=O)(=O)c3ccccc23)c1,4 +pos,test,5025,POS-C033612,O=C(CCn1[nH]c(=O)ccc1=O)N1CC[C@H]2C[C@@]2(O)C1,[M+H]+,452130,452132,280.12918,35,60.0,O=C(CCn1[nH]c(=O)ccc1=O)N1CC[C@H]2C[C@@]2(O)C1,4 +pos,test,5026,POS-C033614,O=C(CCn1c(=O)oc2ccccc21)N/N=C/c1ccccc1,[M+H]+,466147,466149,310.11862,12,20.0,O=C(CCn1c(=O)oc2ccccc21)N/N=C/c1ccccc1,7 +pos,test,5027,POS-C033628,O=C(CCn1ccnc1)Nc1cccc(C(=O)N2CCCCC2C(=O)O)c1,[M+H]+,260382,260384,371.17138,23,20.0,O=C(CCn1ccnc1)Nc1cccc(C(=O)N2CCCCC2C(=O)O)c1,7 +pos,test,5028,POS-C033641,O=C(CF)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccc2ccccc12,[M+H]+,349804,349806,393.1609,14,20.0,O=C(CF)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccc2ccccc12,4 +pos,test,5029,POS-C033660,O=C(CN1C(=O)c2ccccc2C1=O)NCC1CCN(CC(F)(F)F)CC1,[M+H]+,216596,216598,384.15295,14,60.0,O=C(CN1C(=O)c2ccccc2C1=O)NCC1CCN(CC(F)(F)F)CC1,6 +pos,test,5030,POS-C033670,O=C(CN1CCC(F)(CO)C1)NCc1cn(Cc2ccccc2)nc1-c1ccccc1,[M+H]+,367971,367973,423.21908,10,60.0,O=C(CN1CCC(F)(CO)C1)NCc1cn(Cc2ccccc2)nc1-c1ccccc1,7 +pos,test,5031,POS-C033678,O=C(CN1CCC(c2nc(-c3cccs3)no2)CC1)NCc1ccc2c(c1)OCO2,[M+H]+,314004,314006,427.14345,44,20.0,O=C(CN1CCC(c2nc(-c3cccs3)no2)CC1)NCc1ccc2c(c1)OCO2,7 +pos,test,5032,POS-C033683,O=C(CN1CCC(n2ccnn2)C1)Nc1ccc(Cl)cc1Cl,[M+H]+,62855,62857,340.07264,40,20.0,O=C(CN1CCC(n2ccnn2)C1)Nc1c(Cl)cc(Cl)cc1,4 +pos,test,5033,POS-C033688,O=C(CN1CCC2(CC1)NC(=O)N(Cc1ccc(F)cc1)C2=O)NCCc1ccccc1,[M+H]+,549190,549192,439.214,5,20.0,O=C(CN1CCC2(CC1)NC(=O)N(Cc1ccc(F)cc1)C2=O)NCCc1ccccc1,7 +pos,test,5034,POS-C033693,O=C(CN1CCCC1=O)N1CCN(c2cccc(Cl)c2)CC1,[M+H]+,141338,141340,322.13168,8,15.0,O=C(CN1CCCC1=O)N1CCN(c2cccc(Cl)c2)CC1,4 +pos,test,5035,POS-C033704,O=C(CN1CCCCCC1)Nc1ccc(Br)cc1,[M+H]+,72879,72881,311.07535,11,30.0,O=C(CN1CCCCCC1)Nc1ccc(Br)cc1,4 +pos,test,5036,POS-C033711,O=C(CN1CCC[C@@H]1CO)NCC1(N2CCOCC2)CCCCC1,[M+H]+,238285,238287,340.25947,35,20.0,O=C(CN1CCC[C@@H]1CO)NCC1(N2CCOCC2)CCCCC1,7 +pos,test,5037,POS-C033724,O=C(CN1CCN(c2ccc(C3CC3)nn2)CC1)NCc1ccc(F)cc1,[M+H]+,292089,292091,370.20376,113,45.0,O=C(CN1CCN(c2nnc(C3CC3)cc2)CC1)NCc1ccc(F)cc1,7 +pos,test,5038,POS-C033732,O=C(CN1CCN(c2ccccc2)CC1)N1CCc2ccccc21,[M+H]+,289368,289370,322.19139,13,30.0,O=C(CN1CCN(c2ccccc2)CC1)N1CCc2ccccc21,4 +pos,test,5039,POS-C033735,O=C(CN1CCN(c2ccccn2)CC1)N1N=CCC1c1ccccc1,[M+H]+,290310,290312,350.19754,5,20.0,O=C(CN1CCN(c2ccccn2)CC1)N1N=CCC1c1ccccc1,7 +pos,test,5040,POS-C033747,O=C(CN1CCOCC1)NCCc1nc(C2CCCCC2)cs1,[M+H]+,526824,526826,338.18967,5,60.0,O=C(CN1CCOCC1)NCCc1nc(C2CCCCC2)cs1,7 +pos,test,5041,POS-C033749,O=C(CN1CCOc2ccccc21)N1CCC(C(=O)N2CCCC2)CC1,[M+H]+,297969,297971,358.21252,13,20.0,O=C(CN1CCOc2ccccc21)N1CCC(C(=O)N2CCCC2)CC1,4 +pos,test,5042,POS-C033763,O=C(CNC(=O)C1CC1)Nc1ccc(-n2cnc3ccccc32)cc1,[M+H]+,246965,246967,335.15025,53,20.0,O=C(CNC(=O)C1CC1)Nc1ccc(-n2cnc3ccccc32)cc1,7 +pos,test,5043,POS-C033765,O=C(CNC(=O)C1CC1)Nc1cccc2ncccc12,[M+H]+,90473,90475,270.1237,27,30.0,O=C(CNC(=O)C1CC1)Nc1c2cccnc2ccc1,7 +pos,test,5044,POS-C033778,O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCNC1,[M+H]+,65770,65772,316.12674,4,30.0,O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCNC1,9 +pos,test,5045,POS-C033783,O=C(CNC(=O)c1ccccc1)OCc1cc(-c2ccc(F)cc2F)on1,[M+H]+,239235,239237,373.09944,43,20.0,O=C(CNC(=O)c1ccccc1)OCc1cc(-c2ccc(F)cc2F)on1,7 +pos,test,5046,POS-C033799,O=C(COC(=O)C1C2CC3OC(=O)C1C3C2)c1ccccc1,[M+H]+,467210,467212,301.10705,58,20.0,O=C(COC(=O)C1C2CC3OC(=O)C1C3C2)c1ccccc1,7 +pos,test,5047,POS-C033801,O=C(COC(=O)c1cccnc1)Nc1ccc2ccccc2c1,[M+H]+,200332,200334,307.10772,27,20.0,O=C(COC(=O)c1cccnc1)Nc1ccc2ccccc2c1,7 +pos,test,5048,POS-C033822,O=C(COc1ccc(Cl)cc1)N1CCC(c2ccsc2)CC1,[M+H]+,170433,170435,336.08195,34,45.0,O=C(COc1ccc(Cl)cc1)N1CCC(c2ccsc2)CC1,4 +pos,test,5049,POS-C033834,O=C(COc1ccc(Cl)cc1)NCCn1ncccc1=O,[M+H]+,60457,60459,308.07964,16,20.0,O=C(COc1ccc(Cl)cc1)NCCn1ncccc1=O,4 +pos,test,5050,POS-C033851,O=C(COc1ccc(F)c(F)c1)N1CCc2c(nc3cc(-c4ccccc4)[nH]n3c2=O)C1,[M+H]+,348082,348084,437.14197,7,20.0,O=C(COc1ccc(F)c(F)c1)N1CCc2c(nc3cc(-c4ccccc4)[nH]n3c2=O)C1,7 +pos,test,5051,POS-C033852,O=C(COc1ccc(F)c(F)c1)Nc1cnc(-c2cccnc2)nc1,[M+H]+,156691,156693,343.10011,26,45.0,O=C(COc1cc(F)c(F)cc1)Nc1cnc(-c2cnccc2)nc1,4 +pos,test,5052,POS-C033860,O=C(COc1ccc(F)cc1)NCC(=O)N1CCN(c2ccccn2)CC1,[M+H]+,255480,255482,373.16704,19,30.0,O=C(COc1ccc(F)cc1)NCC(=O)N1CCN(c2ccccn2)CC1,7 +pos,test,5053,POS-C033865,O=C(COc1ccc(F)cc1)NCc1ccnc(-c2ccco2)c1,[M+H]+,201848,201850,327.11395,21,20.0,O=C(COc1ccc(F)cc1)NCc1ccnc(-c2ccco2)c1,7 +pos,test,5054,POS-C033869,O=C(COc1ccc(F)cc1Cl)NCc1ccc(-n2ccnc2)nc1,[M+H]+,158699,158701,361.08621,23,60.0,O=C(COc1c(Cl)cc(F)cc1)NCc1cnc(-n2ccnc2)cc1,7 +pos,test,5055,POS-C033880,O=C(COc1ccc2c3c(c(=O)oc2c1)CCCC3)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O,[M+H]+,385326,385328,479.18128,132,20.0,O=C(COc1cc2c(cc1)c1c(CCCC1)c(=O)o2)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O,4 +pos,test,5056,POS-C033889,O=C(COc1ccc2oc3c(c2c1)CCCC3)Nc1ccccn1,[M+H]+,246339,246341,323.13902,10,20.0,O=C(COc1ccc2oc3c(c2c1)CCCC3)Nc1ccccn1,3 +pos,test,5057,POS-C033891,O=C(COc1cccc(Br)c1)N/N=C/c1cccs1,[M+H]+,36344,36346,338.97974,54,20.0,O=C(COc1cccc(Br)c1)N/N=C/c1cccs1,4 +pos,test,5058,POS-C033905,O=C(COc1ccccc1)N1CCN(c2ccccc2F)CC1,[M+H]+,213133,213135,315.15033,23,15.0,O=C(COc1ccccc1)N1CCN(c2ccccc2F)CC1,7 +pos,test,5059,POS-C033909,O=C(COc1ccccc1)NCC1CC(=O)N(Cc2ccc(F)cc2)C1,[M+H]+,482620,482622,357.1609,5,30.0,O=C(COc1ccccc1)NCC1CC(=O)N(Cc2ccc(F)cc2)C1,7 +pos,test,5060,POS-C033912,O=C(COc1ccccc1)NCCn1cc(-c2ccccc2)cn1,[M+H]+,249338,249340,322.155,69,20.0,O=C(COc1ccccc1)NCCn1cc(-c2ccccc2)cn1,7 +pos,test,5061,POS-C033918,O=C(COc1ccccc1)Nc1cnc(N2CCOCC2)nc1,[M+H]+,135892,135894,315.14517,24,60.0,O=C(COc1ccccc1)Nc1cnc(N2CCOCC2)nc1,7 +pos,test,5062,POS-C033925,O=C(COc1ccccc1Cl)Nc1cnn(Cc2ccccc2)c1,[M+H]+,203231,203233,342.10038,18,60.0,O=C(COc1ccccc1Cl)Nc1cnn(Cc2ccccc2)c1,7 +pos,test,5063,POS-C033933,O=C(COc1ccccc1F)Nc1c2c(nn1-c1nc3ccccc3s1)CCC2,[M+H]+,304199,304201,409.1129,18,20.0,O=C(COc1ccccc1F)Nc1c2CCCc2nn1-c1nc2ccccc2s1,4 +pos,test,5064,POS-C033937,O=C(COc1coc(CN2CCN(C(=O)c3ccco3)CC2)cc1=O)N1CCCCC1,[M+H]+,342313,342315,430.19726,40,30.0,O=C(COc1coc(CN2CCN(C(=O)c3ccco3)CC2)cc1=O)N1CCCCC1,7 +pos,test,5065,POS-C033948,O=C(CS(=O)(=O)c1cccs1)NCCc1ccccc1,[M+H]+,64914,64916,310.05661,51,20.0,O=C(CS(=O)(=O)c1cccs1)NCCc1ccccc1,4 +pos,test,5066,POS-C033951,O=C(CSC1=NCCS1)N1CCN(c2ccccc2)CC1,[M+H]+,103566,103568,322.10423,48,60.0,O=C(CSC1=NCCS1)N1CCN(c2ccccc2)CC1,7 +pos,test,5067,POS-C033956,O=C(CSC1CCCC1)N1CCCN(C2CCOC2)CC1,[M+H]+,154837,154839,313.19442,127,20.0,O=C(CSC1CCCC1)N1CCCN(C2CCOC2)CC1,4 +pos,test,5068,POS-C033966,O=C(CSCc1cc(=O)[nH]c(=O)[nH]1)Nc1ccc(Cl)cc1,[M+H]+,507095,507097,326.03607,14,20.0,O=C(CSCc1cc(=O)[nH]c(=O)[nH]1)Nc1ccc(Cl)cc1,4 +pos,test,5069,POS-C033969,O=C(CSCc1ccc(Cl)cc1)N/N=C/c1ccccc1,[M+H]+,122629,122631,319.06664,14,30.0,O=C(CSCc1ccc(Cl)cc1)N/N=C/c1ccccc1,7 +pos,test,5070,POS-C033973,O=C(CSCc1ccccc1)NCC1(c2ccsc2)CC1,[M+H]+,524308,524310,318.09808,53,60.0,O=C(CSCc1ccccc1)NCC1(c2ccsc2)CC1,12 +pos,test,5071,POS-C033979,O=C(CSc1cc(N2CCN(c3ccccc3F)CC2)ncn1)NCc1cccs1,[M+H]+,312892,312894,444.13226,12,20.0,O=C(CSc1cc(N2CCN(c3ccccc3F)CC2)ncn1)NCc1cccs1,7 +pos,test,5072,POS-C033987,O=C(CSc1ccc(-c2ccco2)nn1)N1CCOCC1,[M+H]+,64177,64179,306.09069,9,20.0,O=C(CSc1ccc(-c2ccco2)nn1)N1CCOCC1,4 +pos,test,5073,POS-C034004,O=C(CSc1ccc(F)cc1)Nc1ccccc1Cc1nc(-c2ccco2)no1,[M+H]+,303555,303557,410.09692,47,20.0,O=C(CSc1ccc(F)cc1)Nc1ccccc1Cc1nc(-c2ccco2)no1,4 +pos,test,5074,POS-C034016,O=C(CSc1ccccn1)Nc1ccc(Br)cn1,[M+H]+,21444,21446,323.98007,13,15.0,O=C(CSc1ccccn1)Nc1ccc(Br)cn1,4 +pos,test,5075,POS-C034023,O=C(CSc1nc(-c2ccc(Cl)cc2)cs1)N1CCCC1,[M+H]+,89401,89403,339.03871,47,20.0,O=C(CSc1nc(-c2ccc(Cl)cc2)cs1)N1CCCC1,7 +pos,test,5076,POS-C034024,O=C(CSc1nc(-c2ccc(F)cc2)cc(C(F)(F)F)n1)NCCN1CCOCC1,[M+H]+,251831,251833,445.13159,8,45.0,O=C(CSc1nc(-c2ccc(F)cc2)cc(C(F)(F)F)n1)NCCN1CCOCC1,7 +pos,test,5077,POS-C034030,O=C(CSc1nc(=O)cc(C(F)(F)F)[nH]1)N1CCCC1,[M+H]+,12719,12721,308.06751,30,60.0,O=C(CSc1nc(=O)cc(C(F)(F)F)[nH]1)N1CCCC1,12 +pos,test,5078,POS-C034047,O=C(CSc1nc2ccccc2o1)c1ccc2ccccc2c1,[M+H]+,239020,239022,320.07398,75,20.0,O=C(CSc1nc2ccccc2o1)c1ccc2ccccc2c1,7 +pos,test,5079,POS-C034048,O=C(CSc1nc2ccccc2s1)N/N=C/c1ccc(Cl)s1,[M+H]+,55273,55275,367.97473,34,20.0,O=C(CSc1nc2ccccc2s1)N/N=C/c1ccc(Cl)s1,4 +pos,test,5080,POS-C034051,O=C(CSc1nc2ccccc2s1)c1ccc(Cl)cc1,[M+H]+,81076,81078,319.99651,21,20.0,O=C(CSc1nc2ccccc2s1)c1ccc(Cl)cc1,7 +pos,test,5081,POS-C034053,O=C(CSc1nc2ccsc2c(=O)n1Cc1ccco1)NC1CCCC1,[M+H]+,213907,213909,390.09406,4,60.0,O=C(CSc1nc2ccsc2c(=O)n1Cc1ccco1)NC1CCCC1,7 +pos,test,5082,POS-C034070,O=C(CSc1ncnc2ccccc12)NCc1ccccc1,[M+H]+,162485,162487,310.10086,40,60.0,O=C(CSc1ncnc2ccccc12)NCc1ccccc1,7 +pos,test,5083,POS-C034072,O=C(CSc1ncnc2sc3c(c12)CCC3)Nc1cccc(C(F)(F)F)c1,[M+H]+,527282,527284,410.06032,119,20.0,O=C(CSc1ncnc2sc3c(c12)CCC3)Nc1cccc(C(F)(F)F)c1,7 +pos,test,5084,POS-C034075,O=C(CSc1nnc(-c2cccc(F)c2)o1)Nc1ccccc1C(=O)c1ccccc1,[M+H]+,347700,347702,434.09692,20,20.0,O=C(CSc1nnc(-c2cccc(F)c2)o1)Nc1ccccc1C(=O)c1ccccc1,4 +pos,test,5085,POS-C034078,O=C(CSc1nnc(-c2cccnc2)o1)Nc1ccccn1,[M+H]+,508947,508949,314.07062,18,20.0,O=C(CSc1nnc(-c2cccnc2)o1)Nc1ccccn1,4 +pos,test,5086,POS-C034090,O=C(CSc1nnc2ccccn12)c1ccc2c(c1)OCO2,[M+H]+,82808,82810,314.05939,15,45.0,O=C(CSc1nnc2ccccn12)c1ccc2c(c1)OCO2,4 +pos,test,5087,POS-C034094,O=C(CSc1nnnn1-c1ccccc1)c1ccc(Cl)s1,[M+H]+,54809,54811,336.99791,22,30.0,O=C(CSc1nnnn1-c1ccccc1)c1ccc(Cl)s1,4 +pos,test,5088,POS-C034095,O=C(CSc1nnnn1C1CCCCC1)N1CCOCC1,[M+H]+,52307,52309,312.14887,70,20.0,O=C(CSc1nnnn1C1CCCCC1)N1CCOCC1,9 +pos,test,5089,POS-C034100,O=C(C[C@H](C(F)F)n1ccc(F)n1)N1CCC(O)(Cn2cnc3c(cnn3-c3ccc(F)cc3)c2=O)CC1,[M+H]+,364497,364499,534.18713,88,20.0,O=C(C[C@H](C(F)F)n1ccc(F)n1)N1CCC(O)(Cn2cnc3c(cnn3-c3ccc(F)cc3)c2=O)CC1,7 +pos,test,5090,POS-C034107,O=C(Cc1[nH]nc2ccccc12)Nc1cc(C2CC3CCC2C3)[nH]n1,[M+H]+,256888,256890,336.18189,7,30.0,O=C(Cc1c2ccccc2n[nH]1)Nc1n[nH]c(C2CC3CCC2C3)c1,4 +pos,test,5091,POS-C034118,O=C(Cc1c(F)cccc1Cl)Nn1nnnc1Nc1ccccc1,[M+H]+,83183,83185,347.08179,26,20.0,O=C(Cc1c(F)cccc1Cl)Nn1nnnc1Nc1ccccc1,4 +pos,test,5092,POS-C034132,O=C(Cc1c[nH]c2ccccc12)NC1CN2CCC1CC2,[M+H]+,182795,182797,284.17574,39,30.0,O=C(Cc1c[nH]c2ccccc12)NC1CN2CCC1CC2,4 +pos,test,5093,POS-C034155,O=C(Cc1ccc(-c2ccc(OCCN3CCOCC3)cc2)cn1)NCc1ccccc1,[M+H]+,386766,386768,432.22817,52,20.0,O=C(Cc1ncc(-c2ccc(OCCN3CCOCC3)cc2)cc1)NCc1ccccc1,33 +pos,test,5094,POS-C034159,O=C(Cc1ccc(-n2cnnc2)cc1)N1CCC2(CCNCC2)CC1,[M+H]+,267510,267512,340.21319,58,60.0,O=C(Cc1ccc(-n2cnnc2)cc1)N1CCC2(CCNCC2)CC1,3 +pos,test,5095,POS-C034166,O=C(Cc1ccc(C(F)(F)F)cc1)N1CCSC(c2ccco2)CC1,[M+H]+,209455,209457,370.10831,12,20.0,O=C(Cc1ccc(C(F)(F)F)cc1)N1CCSC(c2ccco2)CC1,4 +pos,test,5096,POS-C034180,O=C(Cc1ccc(Cl)cc1)NCCOc1ccc2c(c1)OCO2,[M+H]+,163735,163737,334.08406,18,20.0,O=C(Cc1ccc(Cl)cc1)NCCOc1ccc2c(c1)OCO2,4 +pos,test,5097,POS-C034183,O=C(Cc1ccc(Cl)cc1)Nc1ccccc1N1CCCCC1,[M+H]+,254825,254827,329.14152,68,60.0,O=C(Cc1ccc(Cl)cc1)Nc1ccccc1N1CCCCC1,7 +pos,test,5098,POS-C034184,O=C(Cc1ccc(Cl)cc1)Nc1ccccc1OCC1CCCO1,[M+H]+,251436,251438,346.12045,13,20.0,O=C(Cc1ccc(Cl)cc1)Nc1ccccc1OCC1CCCO1,4 +pos,test,5099,POS-C034186,O=C(Cc1ccc(Cl)cc1)Nc1cnc(N2CCCCC2)nc1,[M+H]+,468456,468458,331.13201,129,20.0,O=C(Cc1ccc(Cl)cc1)Nc1cnc(N2CCCCC2)nc1,5 +pos,test,5100,POS-C034187,O=C(Cc1ccc(Cl)s1)Nc1nc2ccccc2s1,[M+H]+,54771,54773,308.99176,27,60.0,O=C(Cc1ccc(Cl)s1)Nc1nc2ccccc2s1,4 +pos,test,5101,POS-C034189,O=C(Cc1ccc(F)cc1)N1C2CCC1CC(S(=O)(=O)c1ccccc1)C2,[M+H]+,487065,487067,388.13772,49,60.0,O=C(Cc1ccc(F)cc1)N1C2CCC1CC(S(=O)(=O)c1ccccc1)C2,4 +pos,test,5102,POS-C034193,O=C(Cc1ccc(F)cc1)N1CC2(CC(c3ccccc3)C2)C1,[M+H]+,281994,281996,310.16017,75,20.0,O=C(Cc1ccc(F)cc1)N1CC2(CC(c3ccccc3)C2)C1,7 +pos,test,5103,POS-C034202,O=C(Cc1ccc(F)cc1)NCCOc1ccc(-c2ccc(F)cc2)nn1,[M+H]+,276263,276265,370.13616,17,15.0,O=C(Cc1ccc(F)cc1)NCCOc1nnc(-c2ccc(F)cc2)cc1,4 +pos,test,5104,POS-C034207,O=C(Cc1ccc(F)cc1)NN=Cc1ccc2c(c1)OCO2,[M+H]+,119161,119163,301.0983,26,30.0,O=C(Cc1ccc(F)cc1)NN=Cc1ccc2c(c1)OCO2,4 +pos,test,5105,POS-C034208,O=C(Cc1ccc(F)cc1)Nc1c(C(=O)Nc2ccc3c(c2)OCCO3)oc2ccccc12,[M+H]+,373411,373413,447.13508,78,20.0,O=C(Cc1ccc(F)cc1)Nc1c(C(=O)Nc2ccc3c(c2)OCCO3)oc2ccccc12,7 +pos,test,5106,POS-C034216,O=C(Cc1ccc(NC(=O)C2CC2)cc1)NCc1cccs1,[M+H]+,523711,523713,315.11617,94,20.0,O=C(Cc1ccc(NC(=O)C2CC2)cc1)NCc1cccs1,4 +pos,test,5107,POS-C034221,O=C(Cc1ccc2[nH]ncc2c1)N1CC2CN(c3ccccc3)CC2C1,[M+H]+,313454,313456,347.18664,12,15.0,O=C(Cc1ccc2[nH]ncc2c1)N1CC2CN(c3ccccc3)CC2C1,4 +pos,test,5108,POS-C034222,O=C(Cc1ccc2[nH]ncc2c1)NCC(=O)N1CCCC1,[M+H]+,100065,100067,287.15025,20,15.0,O=C(Cc1cc2c(cc1)[nH]nc2)NCC(=O)N1CCCC1,4 +pos,test,5109,POS-C034227,O=C(Cc1ccc2c(c1)OCCCO2)N[C@@H](Cc1ccccc1)C(=O)O,[M+H]+,285966,285968,356.14925,20,15.0,O=C(Cc1cc2c(cc1)OCCCO2)N[C@@H](Cc1ccccc1)C(=O)O,4 +pos,test,5110,POS-C034228,O=C(Cc1ccc2c(c1)OCO2)N1CC(Nc2ccncn2)C1,[M+H]+,128223,128225,313.12952,64,30.0,O=C(Cc1cc2c(cc1)OCO2)N1CC(Nc2ncncc2)C1,12 +pos,test,5111,POS-C034235,O=C(Cc1ccc2cn[nH]c2c1)Nc1cc(C2CCOCC2)[nH]n1,[M+H]+,177184,177186,326.16115,8,20.0,O=C(Cc1cc2c(cc1)cn[nH]2)Nc1n[nH]c(C2CCOCC2)c1,7 +pos,test,5112,POS-C034238,O=C(Cc1cccc(C(F)(F)F)c1)N1CCC(Oc2ccc(Br)cn2)C1,[M+H]+,527705,527707,429.042,4,20.0,O=C(Cc1cccc(C(F)(F)F)c1)N1CCC(Oc2ccc(Br)cn2)C1,7 +pos,test,5113,POS-C034245,O=C(Cc1cccc(F)c1)NCC(=O)N1CCNC(=O)C1c1ccccc1F,[M+H]+,279378,279380,388.14672,24,20.0,O=C(Cc1cc(F)ccc1)NCC(=O)N1CCNC(=O)C1c1ccccc1F,4 +pos,test,5114,POS-C034253,O=C(Cc1cccc2ccccc12)N1CCC(Cn2nc(-c3ccccc3)ccc2=O)CC1,[M+H]+,398234,398236,438.2176,10,20.0,O=C(Cc1cccc2ccccc12)N1CCC(Cn2nc(-c3ccccc3)ccc2=O)CC1,7 +pos,test,5115,POS-C034261,O=C(Cc1cccc2ccccc12)Nc1cccc(N2CCCCC2=O)c1,[M+H]+,350932,350934,359.1754,34,60.0,O=C(Cc1cccc2ccccc12)Nc1cccc(N2CCCCC2=O)c1,7 +pos,test,5116,POS-C034278,O=C(Cc1ccccc1)NNC(=O)Nc1cccc(Cl)c1,[M+H]+,512728,512730,304.08473,54,20.0,O=C(Cc1ccccc1)NNC(=O)Nc1cccc(Cl)c1,4 +pos,test,5117,POS-C034279,O=C(Cc1ccccc1)N[C@@H](Cc1ccccc1)C(=O)N1CCCCC1,[M+H]+,340785,340787,351.2067,34,20.0,O=C(Cc1ccccc1)N[C@@H](Cc1ccccc1)C(=O)N1CCCCC1,4 +pos,test,5118,POS-C034298,O=C(Cc1ccccc1Cl)NCc1ccc(-c2cccs2)o1,[M+H]+,159010,159012,332.05065,65,20.0,O=C(Cc1ccccc1Cl)NCc1ccc(-c2cccs2)o1,4 +pos,test,5119,POS-C034309,O=C(Cc1cccn1-c1ccccc1)NCCN1CCc2ccccc2C1,[M+H]+,354695,354697,360.20704,93,20.0,O=C(Cc1cccn1-c1ccccc1)NCCN1CCc2ccccc2C1,7 +pos,test,5120,POS-C034323,O=C(Cc1cccs1)N1CC(S(=O)(=O)Cc2ccco2)C1,[M+H]+,64994,64996,326.05153,27,20.0,O=C(Cc1cccs1)N1CC(S(=O)(=O)Cc2ccco2)C1,4 +pos,test,5121,POS-C034334,O=C(Cc1cccs1)NCC1(c2cccs2)CCOCC1,[M+H]+,463089,463091,322.093,36,20.0,O=C(Cc1cccs1)NCC1(c2cccs2)CCOCC1,7 +pos,test,5122,POS-C034354,O=C(Cc1ccsc1)NCC1CCCN1c1ncccn1,[M+H]+,101259,101261,303.12741,100,20.0,O=C(Cc1ccsc1)NCC1CCCN1c1ncccn1,7 +pos,test,5123,POS-C034365,O=C(Cc1cnn2c1CCCC2)N1CCN(CCc2ccccc2)CC1,[M+H]+,324114,324116,353.23359,109,20.0,O=C(Cc1c2CCCCn2nc1)N1CCN(CCc2ccccc2)CC1,7 +pos,test,5124,POS-C034368,O=C(Cc1coc2ccc3ccccc3c12)NCc1ccco1,[M+H]+,532629,532631,306.11247,86,20.0,O=C(Cc1coc2ccc3ccccc3c12)NCc1ccco1,4 +pos,test,5125,POS-C034374,O=C(Cc1csc(-c2ccc(Cl)cc2)n1)N[C@@H](Cc1ccccc1)C(=O)O,[M+H]+,276153,276155,401.07212,44,60.0,O=C(Cc1csc(-c2ccc(Cl)cc2)n1)N[C@@H](Cc1ccccc1)C(=O)O,4 +pos,test,5126,POS-C034375,O=C(Cc1csc(-c2ccc(F)cc2)n1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,[M+H]+,329207,329209,424.11257,63,20.0,O=C(Cc1csc(-c2ccc(F)cc2)n1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,7 +pos,test,5127,POS-C034378,O=C(Cc1csc(-c2cccc(Cl)c2)n1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,[M+H]+,328940,328942,440.08302,21,20.0,O=C(Cc1csc(-c2cc(Cl)ccc2)n1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,7 +pos,test,5128,POS-C034379,O=C(Cc1csc(-c2ccccc2)n1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,[M+H]+,330531,330533,406.12199,9,20.0,O=C(Cc1csc(-c2ccccc2)n1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,3 +pos,test,5129,POS-C034385,O=C(Cc1csc(-c2cccs2)n1)N1CCC(Cn2ccnn2)CC1,[M+H]+,177723,177725,374.11038,8,20.0,O=C(Cc1csc(-c2cccs2)n1)N1CCC(Cn2ccnn2)CC1,7 +pos,test,5130,POS-C034388,O=C(Cc1csc(-n2cccc2)n1)NCCn1cccc1,[M+H]+,457873,457875,301.11176,48,20.0,O=C(Cc1csc(-n2cccc2)n1)NCCn1cccc1,4 +pos,test,5131,POS-C034408,O=C(Cc1nc2ccccc2s1)Nc1c(Cl)cccc1Cl,[M+H]+,80948,80950,336.99636,18,20.0,O=C(Cc1nc2ccccc2s1)Nc1c(Cl)cccc1Cl,4 +pos,test,5132,POS-C034409,O=C(Cc1nnc(-c2ccc3ncccc3c2)o1)NCCc1ccccc1,[M+H]+,305701,305703,359.15025,15,20.0,O=C(Cc1nnc(-c2ccc3ncccc3c2)o1)NCCc1ccccc1,7 +pos,test,5133,POS-C034418,O=C(Cn1c(-c2nnco2)cc2ccccc21)NCCc1ccccc1,[M+H]+,278276,278278,347.15025,30,60.0,O=C(Cn1c(-c2nnco2)cc2ccccc21)NCCc1ccccc1,7 +pos,test,5134,POS-C034439,O=C(Cn1c(=O)oc2ccccc21)NCC1(N2CCOCC2)CCSCC1,[M+H]+,267315,267317,392.16385,47,20.0,O=C(Cn1c(=O)oc2ccccc21)NCC1(N2CCOCC2)CCSCC1,4 +pos,test,5135,POS-C034457,O=C(Cn1cc(-c2ccccc2)c2ncnc(N3CCCCC3)c21)Nc1ccccc1,[M+H]+,376777,376779,412.21319,17,60.0,O=C(Cn1cc(-c2ccccc2)c2ncnc(N3CCCCC3)c21)Nc1ccccc1,3 +pos,test,5136,POS-C034465,O=C(Cn1cc(S(=O)(=O)Cc2ccccc2Cl)c2ccccc21)NCC1CCCO1,[M+H]+,335358,335360,447.11398,12,20.0,O=C(Cn1cc(S(=O)(=O)Cc2ccccc2Cl)c2ccccc21)NCC1CCCO1,7 +pos,test,5137,POS-C034466,O=C(Cn1cc(S(=O)(=O)N2CCCC2)ccc1=O)c1ccc(-c2cccc(C(F)(F)F)c2)cc1,[M+H]+,362832,362834,491.12469,4,20.0,O=C(Cn1cc(S(=O)(=O)N2CCCC2)ccc1=O)c1ccc(-c2cc(C(F)(F)F)ccc2)cc1,6 +pos,test,5138,POS-C034472,O=C(Cn1ccc2ccccc21)NC(Cc1ccccc1)c1nc2ccccc2[nH]1,[M+H]+,374471,374473,395.18664,54,20.0,O=C(Cn1ccc2ccccc21)NC(Cc1ccccc1)c1nc2ccccc2[nH]1,7 +pos,test,5139,POS-C034481,O=C(Cn1cccc(C(F)(F)F)c1=O)NCC1CCCO1,[M+H]+,451645,451647,305.11075,18,15.0,O=C(Cn1cccc(C(F)(F)F)c1=O)NCC1CCCO1,4 +pos,test,5140,POS-C034482,O=C(Cn1cccc1)N1CC(S(=O)(=O)C2CCCCC2)C1,[M+H]+,110370,110372,311.14239,127,20.0,O=C(Cn1cccc1)N1CC(S(=O)(=O)C2CCCCC2)C1,12 +pos,test,5141,POS-C034488,O=C(Cn1cccc1)NC1CCC(Oc2ncccn2)CC1,[M+H]+,519640,519642,301.1659,12,45.0,O=C(Cn1cccc1)NC1CCC(Oc2ncccn2)CC1,4 +pos,test,5142,POS-C034506,O=C(Cn1cnc(C2CC2)cc1=O)N1CC(Cn2cc(Cl)cn2)C1,[M+H]+,133575,133577,348.12218,57,60.0,O=C(Cn1cnc(C2CC2)cc1=O)N1CC(Cn2cc(Cl)cn2)C1,4 +pos,test,5143,POS-C034511,O=C(Cn1cnc2c(sc3nc(-c4ccccc4)ccc32)c1=O)NCCC1=CCCCC1,[M+H]+,375975,375977,445.16927,20,60.0,O=C(Cn1cnc2c(sc3c2ccc(-c2ccccc2)n3)c1=O)NCCC1=CCCCC1,5 +pos,test,5144,POS-C034512,O=C(Cn1cnc2c(sc3ncccc32)c1=O)NCc1ccco1,[M+H]+,117658,117660,341.07029,104,20.0,O=C(Cn1cnc2c(sc3c2cccn3)c1=O)NCc1ccco1,4 +pos,test,5145,POS-C034524,O=C(Cn1cnc2ncccc2c1=O)N1CC2CN(c3ccc(C(F)(F)F)cn3)CC2C1,[M+H]+,306713,306715,445.15943,17,30.0,O=C(Cn1cnc2ncccc2c1=O)N1CC2CN(c3ccc(C(F)(F)F)cn3)CC2C1,7 +pos,test,5146,POS-C034545,O=C(Cn1nc(C(=O)N2CCOCC2)c2ccccc21)Nc1ccc(F)cc1F,[M+H]+,537653,537655,401.14197,7,20.0,O=C(Cn1nc(C(=O)N2CCOCC2)c2ccccc21)Nc1ccc(F)cc1F,7 +pos,test,5147,POS-C034553,O=C(Cn1nc(C(F)(F)F)cc1C1CC1)NN1CCCCC1,[M+H]+,73142,73144,317.15837,33,20.0,O=C(Cn1nc(C(F)(F)F)cc1C1CC1)NN1CCCCC1,15 +pos,test,5148,POS-C034558,O=C(Cn1nc(Cl)nc1Cl)N(c1ccccc1)c1ccccc1,[M+H]+,116876,116878,347.04609,70,20.0,O=C(Cn1nc(Cl)nc1Cl)N(c1ccccc1)c1ccccc1,4 +pos,test,5149,POS-C034560,O=C(Cn1nc(N2CCOCC2)c2ccccc2c1=O)Nc1ccc(Cl)cc1C(F)(F)F,[M+H]+,304784,304786,467.10923,14,15.0,O=C(Cn1nc(N2CCOCC2)c2ccccc2c1=O)Nc1c(C(F)(F)F)cc(Cl)cc1,4 +pos,test,5150,POS-C034561,O=C(Cn1nc2c(=O)n(-c3cccc(F)c3)ccn2c1=O)NC1CCCCC1,[M+H]+,252047,252049,386.16229,34,60.0,O=C(Cn1nc2c(=O)n(-c3cc(F)ccc3)ccn2c1=O)NC1CCCCC1,4 +pos,test,5151,POS-C034565,O=C(Cn1nc2c(cc1=O)CCCC2)N[C@@H](Cc1ccccc1)C(=O)O,[M+H]+,479739,479741,356.16048,17,20.0,O=C(Cn1nc2CCCCc2cc1=O)N[C@@H](Cc1ccccc1)C(=O)O,4 +pos,test,5152,POS-C034567,O=C(Cn1nc2ccc(Cl)nn2c1=O)c1ccc(Cl)cc1,[M+H]+,54200,54202,323.00971,22,60.0,O=C(Cn1nc2ccc(Cl)nn2c1=O)c1ccc(Cl)cc1,4 +pos,test,5153,POS-C034570,O=C(Cn1nc2n(c1=O)CCCCC2)Nc1cnccc1Oc1ccccc1,[M+H]+,539052,539054,380.17172,54,45.0,O=C(Cn1nc2CCCCCn2c1=O)Nc1c(Oc2ccccc2)ccnc1,6 +pos,test,5154,POS-C034571,O=C(Cn1nc2ncccn2c1=O)Nc1ccccc1C(F)(F)F,[M+H]+,55426,55428,338.08594,18,20.0,O=C(Cn1nc2ncccn2c1=O)Nc1ccccc1C(F)(F)F,4 +pos,test,5155,POS-C034587,O=C(Cn1ncn2nc3c(c2c1=O)CCCC3)NCc1ccco1,[M+H]+,131998,132000,328.14042,66,15.0,O=C(Cn1ncn2nc3c(c2c1=O)CCCC3)NCc1ccco1,4 +pos,test,5156,POS-C034593,O=C(Cn1nnc2ccccc21)N1CC2CN(c3nccc(C(F)(F)F)n3)CC2C1,[M+H]+,245356,245358,418.15977,25,20.0,O=C(Cn1nnc2ccccc21)N1CC2CN(c3nccc(C(F)(F)F)n3)CC2C1,7 +pos,test,5157,POS-C034595,O=C(Cn1nnc2ccccc21)NCc1ccc(Oc2cccnc2)c(F)c1,[M+H]+,275355,275357,378.13608,91,60.0,O=C(Cn1nnc2ccccc21)NCc1cc(F)c(Oc2cnccc2)cc1,7 +pos,test,5158,POS-C034598,O=C(Cn1nnc2ccccc2c1=O)NCCC1=CCCCC1,[M+H]+,181136,181138,313.1659,66,20.0,O=C(Cn1nnc2ccccc2c1=O)NCCC1=CCCCC1,4 +pos,test,5159,POS-C034604,O=C(Cn1nnnc1-c1ccc(Br)cc1)N(c1ccccc1)c1ccccc1,[M+H]+,485548,485550,434.0611,8,20.0,O=C(Cn1nnnc1-c1ccc(Br)cc1)N(c1ccccc1)c1ccccc1,4 +pos,test,5160,POS-C034612,O=C(N/N=C/C1CC2CCC1C2)c1sc2cc(F)ccc2c1Cl,[M+H]+,163278,163280,351.07287,14,60.0,O=C(N/N=C/C1CC2CCC1C2)c1sc2cc(F)ccc2c1Cl,4 +pos,test,5161,POS-C034623,O=C(N/N=C/c1ccc(Cl)cc1)c1ccc(N2C(=O)CSC2c2ccccc2)cc1,[M+H]+,348034,348036,436.0881,101,20.0,O=C(N/N=C/c1ccc(Cl)cc1)c1ccc(N2C(=O)CSC2c2ccccc2)cc1,4 +pos,test,5162,POS-C034626,O=C(N/N=C/c1ccc(O)c([N+](=O)[O-])c1)c1cc(O)cc(O)c1,[M+H]+,56804,56806,318.07206,7,30.0,O=C(N/N=C/c1cc([N+](=O)[O-])c(O)cc1)c1cc(O)cc(O)c1,4 +pos,test,5163,POS-C034634,O=C(N/N=C/c1cccc(F)c1)c1csc2c1CCCC2,[M+H]+,123597,123599,303.09619,110,20.0,O=C(N/N=C/c1cccc(F)c1)c1csc2c1CCCC2,7 +pos,test,5164,POS-C034641,O=C(N/N=C/c1ccncc1)c1ccc(COc2ccccc2Br)cc1,[M+H]+,275087,275089,410.04987,32,20.0,O=C(N/N=C/c1ccncc1)c1ccc(COc2ccccc2Br)cc1,4 +pos,test,5165,POS-C034649,O=C(N/N=C1\CC2CCC1C2)c1ccccc1Br,[M+H]+,62560,62562,307.04405,80,20.0,O=C(N/N=C1\CC2CCC1C2)c1ccccc1Br,4 +pos,test,5166,POS-C034654,O=C(N1CC(c2nc(-c3ccncc3)no2)C1)C1(c2ccccc2)CCOCC1,[M+H]+,334600,334602,391.17647,71,20.0,O=C(N1CC(c2nc(-c3ccncc3)no2)C1)C1(c2ccccc2)CCOCC1,4 +pos,test,5167,POS-C034655,O=C(N1CC(n2nc(-c3cccc(F)c3)ccc2=O)C1)C1(c2ccccc2)CCOCC1,[M+H]+,550291,550293,434.18745,13,20.0,O=C(N1CC(n2nc(-c3cccc(F)c3)ccc2=O)C1)C1(c2ccccc2)CCOCC1,7 +pos,test,5168,POS-C034658,O=C(N1CCC(Cc2ccccc2)CC1)N1CCOC2(CCCOC2)C1,[M+H]+,325747,325749,359.23292,91,60.0,O=C(N1CCC(Cc2ccccc2)CC1)N1CCOC2(CCCOC2)C1,7 +pos,test,5169,POS-C034668,O=C(N1CCOCC1)N1CCC(COc2cccc(C(F)(F)F)n2)C1,[M+H]+,141720,141722,360.15295,22,60.0,O=C(N1CCOCC1)N1CCC(COc2cccc(C(F)(F)F)n2)C1,7 +pos,test,5170,POS-C034669,O=C(N1CCOCC1)N1CCC2CN(c3ccccn3)CC21,[M+H]+,149039,149041,303.18155,46,60.0,O=C(N1CCOCC1)N1CCC2CN(c3ccccn3)CC21,7 +pos,test,5171,POS-C034672,O=C(N1CCc2ncncc2C1)C1(c2cccs2)CCCC1,[M+H]+,176626,176628,314.13216,29,45.0,O=C(N1CCc2ncncc2C1)C1(c2cccs2)CCCC1,7 +pos,test,5172,POS-C034673,O=C(N1CCn2nc3c(c2C1)CCC3)C1(c2cccs2)CCCC1,[M+H]+,262601,262603,342.16346,31,20.0,O=C(N1CCn2nc3c(c2C1)CCC3)C1(c2cccs2)CCCC1,7 +pos,test,5173,POS-C034675,O=C(N1C[C@H]2COC[C@@]2(C(=O)O)C1)C1(C2CC2)CCOCC1,[M+H]+,152093,152095,310.1649,90,20.0,O=C(N1C[C@H]2COC[C@@]2(C(=O)O)C1)C1(C2CC2)CCOCC1,4 +pos,test,5174,POS-C034678,O=C(N=c1c(Cl)cn(O)cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1,[M+H]+,521843,521845,419.03715,10,20.0,O=C(N=c1c(Cl)cn(O)cc1Cl)c1cc(OCC2CC2)c(OC(F)F)cc1,12 +pos,test,5175,POS-C034700,O=C(NC(=S)Nc1ccccc1O)c1ccccc1OCCOc1ccccc1,[M+H]+,331708,331710,409.12165,19,60.0,O=C(NC(=S)Nc1ccccc1O)c1ccccc1OCCOc1ccccc1,4 +pos,test,5176,POS-C034707,O=C(NC(C(=O)O)c1ccc2c(c1)CCO2)c1noc2c1CCCC2,[M+H]+,472759,472761,343.12885,19,20.0,O=C(NC(C(=O)O)c1cc2c(cc1)OCC2)c1noc2c1CCCC2,2 +pos,test,5177,POS-C034708,O=C(NC(C(=O)O)c1ccccc1)c1ccccc1,[M+H]+,86463,86465,256.09682,18,15.0,O=C(NC(C(=O)O)c1ccccc1)c1ccccc1,9 +pos,test,5178,POS-C034716,O=C(NC(CO)C(=O)O)c1ccccc1OC(F)F,[M+H]+,11371,11373,276.0678,29,60.0,O=C(NC(CO)C(=O)O)c1ccccc1OC(F)F,4 +pos,test,5179,POS-C034719,O=C(NC(CO)CO)c1nccnc1-c1nc2ccccc2s1,[M+H]+,88461,88463,331.08594,8,15.0,O=C(NC(CO)CO)c1nccnc1-c1nc2ccccc2s1,7 +pos,test,5180,POS-C034721,O=C(NC(CO)Cc1c[nH]c2ccccc12)c1ccc(Cl)cc1,[M+H]+,528398,528400,329.10513,33,60.0,O=C(NC(CO)Cc1c[nH]c2ccccc12)c1ccc(Cl)cc1,4 +pos,test,5181,POS-C034740,O=C(NC(Cc1ccccn1)c1ccccc1)N1CCCCC1,[M+H]+,261678,261680,310.19139,11,60.0,O=C(NC(Cc1ccccn1)c1ccccc1)N1CCCCC1,7 +pos,test,5182,POS-C034741,O=C(NC(Cc1cccnc1)C(=O)NC1CCOC1)c1ccccc1,[M+H]+,256351,256353,340.16557,33,60.0,O=C(NC(Cc1cnccc1)C(=O)NC1CCOC1)c1ccccc1,7 +pos,test,5183,POS-C034744,O=C(NC(c1ccccc1)C(F)F)N1CCn2nc(C3CC3)cc2C1,[M+H]+,216461,216463,347.16779,86,60.0,O=C(NC(c1ccccc1)C(F)F)N1CCn2nc(C3CC3)cc2C1,7 +pos,test,5184,POS-C034745,O=C(NC(c1ccccc1)C1CC1)c1cc(C2CC2)[nH]n1,[M+H]+,175207,175209,282.16009,25,15.0,O=C(NC(c1ccccc1)C1CC1)c1n[nH]c(C2CC2)c1,4 +pos,test,5185,POS-C034777,O=C(NC1(CO)CCOC1)c1cc(F)cc2ccoc12,[M+H]+,61412,61414,280.09796,43,20.0,O=C(NC1(CO)CCOC1)c1c2occc2cc(F)c1,7 +pos,test,5186,POS-C034792,O=C(NC1CC(=O)N(C2CC2)C1)c1ccc(Br)cc1,[M+H]+,62591,62593,323.03897,22,15.0,O=C(NC1CC(=O)N(C2CC2)C1)c1ccc(Br)cc1,9 +pos,test,5187,POS-C034794,O=C(NC1CC(=O)N(C2CCCCC2)C1)c1ncoc1-c1ccc2c(c1)OCCO2,[M+H]+,339787,339789,412.1867,36,20.0,O=C(NC1CC(=O)N(C2CCCCC2)C1)c1c(-c2cc3c(cc2)OCCO3)ocn1,4 +pos,test,5188,POS-C034798,O=C(NC1CC(Cn2cccn2)C1)c1cc2ccccn2c1,[M+H]+,171902,171904,295.15534,23,30.0,O=C(NC1CC(Cn2cccn2)C1)c1cn2ccccc2c1,4 +pos,test,5189,POS-C034799,O=C(NC1CC(Cn2cccn2)C1)c1ccc(Oc2cccnc2)cc1,[M+H]+,283068,283070,349.1659,20,30.0,O=C(NC1CC(Cn2cccn2)C1)c1ccc(Oc2cnccc2)cc1,4 +pos,test,5190,POS-C034800,O=C(NC1CC(c2cccc(Cl)c2)C1)c1cc2ccccc2c(=O)[nH]1,[M+H]+,537378,537380,353.10513,19,30.0,O=C(NC1CC(c2cc(Cl)ccc2)C1)c1cc2ccccc2c(=O)[nH]1,7 +pos,test,5191,POS-C034810,O=C(NC1CC1)C1CCCN1C(=O)NCCc1ccc(OC(F)(F)F)cc1,[M+H]+,223699,223701,386.1686,10,15.0,O=C(NC1CC1)C1CCCN1C(=O)NCCc1ccc(OC(F)(F)F)cc1,7 +pos,test,5192,POS-C034818,O=C(NC1CC1)C1CN(Cc2cccc(C(F)(F)F)c2)CCO1,[M+H]+,137261,137263,329.14714,32,60.0,O=C(NC1CC1)C1CN(Cc2cccc(C(F)(F)F)c2)CCO1,7 +pos,test,5193,POS-C034825,O=C(NC1CC1)C1CN(c2ncc(Br)cn2)CCO1,[M+H]+,27308,27310,327.04511,15,30.0,O=C(NC1CC1)C1CN(c2ncc(Br)cn2)CCO1,4 +pos,test,5194,POS-C034831,O=C(NC1CC1)N1CCC(c2noc(C(F)F)n2)CC1,[M+H]+,505899,505901,287.13141,97,20.0,O=C(NC1CC1)N1CCC(c2noc(C(F)F)n2)CC1,4 +pos,test,5195,POS-C034863,O=C(NC1CCC2(CCOCC2)CC1)[C@]12CCC[C@H]1NCC2,[M+H]+,477364,477366,307.238,29,20.0,O=C(NC1CCC2(CCOCC2)CC1)[C@]12CCC[C@H]1NCC2,4 +pos,test,5196,POS-C034866,O=C(NC1CCCC1)C1CC(=O)N(c2ccc3c(c2)CCN3C(=O)C2CCC2)C1,[M+H]+,358792,358794,396.22817,8,30.0,O=C(NC1CCCC1)C1CC(=O)N(c2ccc3c(c2)CCN3C(=O)C2CCC2)C1,4 +pos,test,5197,POS-C034879,O=C(NC1CCCC1)c1nnn(-c2ccc(C(F)(F)F)cc2)n1,[M+H]+,61134,61136,326.12232,25,30.0,O=C(NC1CCCC1)c1nn(-c2ccc(C(F)(F)F)cc2)nn1,12 +pos,test,5198,POS-C034882,O=C(NC1CCCCC1)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O,[M+H]+,353438,353440,377.18597,6,20.0,O=C(NC1CCCCC1)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O,7 +pos,test,5199,POS-C034885,O=C(NC1CCCCC1)C1CCN(c2nccn3nc(-c4cccs4)cc23)CC1,[M+H]+,342582,342584,410.20091,12,20.0,O=C(NC1CCCCC1)C1CCN(c2nccn3nc(-c4cccs4)cc23)CC1,7 +pos,test,5200,POS-C034886,O=C(NC1CCCCC1)C1CCc2sc(C(=O)N3CCOCC3)cc2C1,[M+H]+,298938,298940,377.18934,32,20.0,O=C(NC1CCCCC1)C1CCc2sc(C(=O)N3CCOCC3)cc2C1,7 +pos,test,5201,POS-C034887,O=C(NC1CCCCC1)N(Cc1ccccc1)CC1CCNCC1,[M+H]+,540933,540935,330.25399,16,30.0,O=C(NC1CCCCC1)N(Cc1ccccc1)CC1CCNCC1,4 +pos,test,5202,POS-C034894,O=C(NC1CCCCC1)OCC1CN(C2CCCCC2)C(=O)O1,[M+H]+,526896,526898,325.21218,15,20.0,O=C(NC1CCCCC1)OCC1CN(C2CCCCC2)C(=O)O1,4 +pos,test,5203,POS-C034898,O=C(NC1CCCCC1)c1ccc2ccnc(N3CCN(c4ccccc4F)CC3)c2c1,[M+H]+,495890,495892,433.23982,16,60.0,O=C(NC1CCCCC1)c1ccc2ccnc(N3CCN(c4ccccc4F)CC3)c2c1,4 +pos,test,5204,POS-C034899,O=C(NC1CCCCC1)c1cn(CC2CC(=O)N(Cc3ccccc3)C2)nn1,[M+H]+,543594,543596,382.22375,117,20.0,O=C(NC1CCCCC1)c1cn(CC2CC(=O)N(Cc3ccccc3)C2)nn1,4 +pos,test,5205,POS-C034902,O=C(NC1CCCCC1NC(=O)c1ccco1)c1ccco1,[M+H]+,517805,517807,303.13393,16,60.0,O=C(NC1CCCCC1NC(=O)c1ccco1)c1ccco1,16 +pos,test,5206,POS-C034910,O=C(NC1CCCCNC1=O)c1ccc(Br)cn1,[M+H]+,26095,26097,312.03422,58,20.0,O=C(NC1CCCCNC1=O)c1ncc(Br)cc1,4 +pos,test,5207,POS-C034928,O=C(NC1CCCc2ccccc21)c1cc2c(nn1)CCOC2,[M+H]+,473925,473927,310.155,36,60.0,O=C(NC1CCCc2ccccc21)c1cc2c(nn1)CCOC2,4 +pos,test,5208,POS-C034938,O=C(NC1CCN(C(=O)c2ccccc2C(F)(F)F)CC1)C1CCOCC1,[M+H]+,480148,480150,385.17335,47,60.0,O=C(NC1CCN(C(=O)c2ccccc2C(F)(F)F)CC1)C1CCOCC1,7 +pos,test,5209,POS-C034944,O=C(NC1CCN(C2CCCCC2)C1=O)c1ccnc(-c2ncc[nH]2)c1,[M+H]+,535228,535230,354.19245,20,20.0,O=C(NC1CCN(C2CCCCC2)C1=O)c1cc(-c2ncc[nH]2)ncc1,7 +pos,test,5210,POS-C034950,O=C(NC1CCN(CC(F)F)CC1)c1cnc(Oc2ccccc2)cn1,[M+H]+,216489,216491,363.16271,25,30.0,O=C(NC1CCN(CC(F)F)CC1)c1cnc(Oc2ccccc2)cn1,7 +pos,test,5211,POS-C034959,O=C(NC1CCN(Cc2ccccc2)CC1)C1CC(=O)N(CCc2ccccc2)C1,[M+H]+,380604,380606,406.2489,15,60.0,O=C(NC1CCN(Cc2ccccc2)CC1)C1CC(=O)N(CCc2ccccc2)C1,7 +pos,test,5212,POS-C034965,O=C(NC1CCN(c2cc(C3CC3)[nH]n2)CC1)c1ccco1,[M+H]+,519392,519394,301.1659,41,20.0,O=C(NC1CCN(c2n[nH]c(C3CC3)c2)CC1)c1ccco1,4 +pos,test,5213,POS-C034967,O=C(NC1CCN(c2cc3c(nn2)CCCC3)CC1)c1cccc2[nH]ccc12,[M+H]+,339963,339965,376.21319,67,20.0,O=C(NC1CCN(c2cc3c(nn2)CCCC3)CC1)c1cccc2[nH]ccc12,7 +pos,test,5214,POS-C034986,O=C(NC1CCOC1)c1cc(F)cc2cccnc12,[M+H]+,59389,59391,261.10338,26,20.0,O=C(NC1CCOC1)c1c2ncccc2cc(F)c1,7 +pos,test,5215,POS-C034992,O=C(NC1CCOCC1)N(Cc1ccoc1)Cc1cccs1,[M+H]+,142726,142728,321.12674,39,20.0,O=C(NC1CCOCC1)N(Cc1ccoc1)Cc1cccs1,4 +pos,test,5216,POS-C035004,O=C(NC1CCc2c(Cl)cccc21)N1CCn2cnnc2C1,[M+H]+,92284,92286,318.11161,11,20.0,O=C(NC1CCc2c1cccc2Cl)N1CCn2cnnc2C1,4 +pos,test,5217,POS-C035012,O=C(NC1CCc2nnc(Cc3ccccc3)n2C1)C1CC1,[M+H]+,180740,180742,297.17099,102,45.0,O=C(NC1CCc2nnc(Cc3ccccc3)n2C1)C1CC1,7 +pos,test,5218,POS-C035016,O=C(NC1CN(c2cc(C(F)(F)F)ccn2)C1)c1ccccn1,[M+H]+,85833,85835,323.11142,38,45.0,O=C(NC1CN(c2cc(C(F)(F)F)ccn2)C1)c1ccccn1,7 +pos,test,5219,POS-C035031,O=C(NC1CN2CCC1CC2)C1CCNc2ccccc21,[M+H]+,470182,470184,286.19139,51,60.0,O=C(NC1CN2CCC1CC2)C1CCNc2ccccc21,7 +pos,test,5220,POS-C035036,O=C(NC1CSCC1OC(=O)c1ccccc1)c1ccccc1,[M+H]+,208236,208238,328.10019,25,20.0,O=C(NC1CSCC1OC(=O)c1ccccc1)c1ccccc1,4 +pos,test,5221,POS-C035037,O=C(NC1C[C@@H]2C[C@H]1CN2S(=O)(=O)c1ccc2c(c1)CCCC2)c1cccs1,[M+H]+,542584,542586,417.13011,19,20.0,O=C(NC1C[C@@H]2C[C@H]1CN2S(=O)(=O)c1ccc2c(c1)CCCC2)c1cccs1,4 +pos,test,5222,POS-C035046,O=C(NCC#CCN1CCOCC1)c1cc(-c2ccco2)on1,[M+H]+,131290,131292,316.12918,142,20.0,O=C(NCC#CCN1CCOCC1)c1cc(-c2ccco2)on1,12 +pos,test,5223,POS-C035053,O=C(NCC(=O)N1CCC1)C1CC(=O)N(c2ccc(F)cc2)C1,[M+H]+,517701,517703,320.1405,25,30.0,O=C(NCC(=O)N1CCC1)C1CC(=O)N(c2ccc(F)cc2)C1,4 +pos,test,5224,POS-C035063,O=C(NCC(=O)N1CCOCC1)c1csc(Br)c1,[M+H]+,504366,504368,332.9903,11,15.0,O=C(NCC(=O)N1CCOCC1)c1csc(Br)c1,4 +pos,test,5225,POS-C035065,O=C(NCC(=O)N1CCc2ccccc21)N1CCC2(CCO2)CC1,[M+H]+,228056,228058,330.18122,26,20.0,O=C(NCC(=O)N1CCc2ccccc21)N1CCC2(CCO2)CC1,4 +pos,test,5226,POS-C035068,O=C(NCC(C(=O)O)c1ccccc1)c1ccnc(C2CC2)n1,[M+H]+,167629,167631,312.13427,34,60.0,O=C(NCC(C(=O)O)c1ccccc1)c1nc(C2CC2)ncc1,4 +pos,test,5227,POS-C035070,O=C(NCC(C(=O)O)c1ccccc1)c1cscn1,[M+H]+,38607,38609,277.06414,32,60.0,O=C(NCC(C(=O)O)c1ccccc1)c1cscn1,4 +pos,test,5228,POS-C035071,O=C(NCC(CO)Cc1cccnc1)C1Cc2cc(F)ccc2O1,[M+H]+,473607,473609,331.14525,39,20.0,O=C(NCC(CO)Cc1cnccc1)C1Cc2c(ccc(F)c2)O1,7 +pos,test,5229,POS-C035075,O=C(NCC(O)(c1ccccc1)C(F)(F)F)c1ccsc1,[M+H]+,57834,57836,316.06136,7,60.0,O=C(NCC(O)(c1ccccc1)C(F)(F)F)c1ccsc1,4 +pos,test,5230,POS-C035077,O=C(NCC(O)(c1ccccc1)C1CC1)c1ccc2c(c1)OCO2,[M+H]+,250971,250973,326.13868,12,30.0,O=C(NCC(O)(c1ccccc1)C1CC1)c1ccc2c(c1)OCO2,4 +pos,test,5231,POS-C035082,O=C(NCC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(N(CCO)C(=O)CO)c1I,[M+H]+,230573,230575,807.87195,4,20.0,O=C(NCC(O)CO)c1c(I)c(N(CCO)C(=O)CO)c(I)c(C(=O)NCC(O)CO)c1I,4 +pos,test,5232,POS-C035088,O=C(NCC(O)c1ccoc1)C1(c2cccs2)CCCC1,[M+H]+,140814,140816,306.11584,9,20.0,O=C(NCC(O)c1ccoc1)C1(c2cccs2)CCCC1,4 +pos,test,5233,POS-C035098,O=C(NCC(c1ccco1)N1CCOCC1)NC1CCCCC1,[M+H]+,196531,196533,322.21252,20,60.0,O=C(NCC(c1ccco1)N1CCOCC1)NC1CCCCC1,15 +pos,test,5234,POS-C035108,O=C(NCC(c1ccoc1)N1CCSCC1)c1ccsc1,[M+H]+,99154,99156,323.08825,33,20.0,O=C(NCC(c1ccoc1)N1CCSCC1)c1ccsc1,4 +pos,test,5235,POS-C035121,O=C(NCC1(C(O)c2ccccc2)CC1)c1cc(F)ccc1N1CCOCC1,[M+H]+,339100,339102,385.1922,18,20.0,O=C(NCC1(C(O)c2ccccc2)CC1)c1c(N2CCOCC2)ccc(F)c1,4 +pos,test,5236,POS-C035134,O=C(NCC1(N2CCOCC2)CCC1)c1cc2ccccc2o1,[M+H]+,224595,224597,315.17032,17,45.0,O=C(NCC1(N2CCOCC2)CCC1)c1cc2ccccc2o1,7 +pos,test,5237,POS-C035137,O=C(NCC1(N2CCOCC2)CCC1)c1noc2c1CCCC2,[M+H]+,194559,194561,320.19687,150,20.0,O=C(NCC1(N2CCOCC2)CCC1)c1noc2c1CCCC2,7 +pos,test,5238,POS-C035139,O=C(NCC1(N2CCOCC2)CCCCC1)C1COc2ccccc2O1,[M+H]+,298971,298973,361.21218,10,60.0,O=C(NCC1(N2CCOCC2)CCCCC1)C1COc2ccccc2O1,7 +pos,test,5239,POS-C035152,O=C(NCC1(O)CCCCC1)c1ccc2ccccc2n1,[M+H]+,179689,179691,285.15975,31,15.0,O=C(NCC1(O)CCCCC1)c1nc2ccccc2cc1,4 +pos,test,5240,POS-C035159,O=C(NCC1(O)CCOCC1)c1cccc(Br)c1,[M+H]+,451801,451803,314.03863,34,20.0,O=C(NCC1(O)CCOCC1)c1cccc(Br)c1,4 +pos,test,5241,POS-C035164,O=C(NCC1(O)CSCCSC1)c1ccc2c(c1)OCO2,[M+H]+,70511,70513,328.06718,12,15.0,O=C(NCC1(O)CSCCSC1)c1ccc2c(c1)OCO2,4 +pos,test,5242,POS-C035179,O=C(NCC1(c2ccccc2)CCCC1)c1ccc(Cl)cc1,[M+H]+,251414,251416,314.13062,22,60.0,O=C(NCC1(c2ccccc2)CCCC1)c1ccc(Cl)cc1,7 +pos,test,5243,POS-C035184,O=C(NCC1(c2cccs2)CCCC1)Nc1ccccc1,[M+H]+,469128,469130,301.13691,40,30.0,O=C(NCC1(c2cccs2)CCCC1)Nc1ccccc1,7 +pos,test,5244,POS-C035189,O=C(NCC1(c2ccsc2)CC1)c1ccc(F)cc1Cl,[M+H]+,456092,456094,310.04632,30,60.0,O=C(NCC1(c2ccsc2)CC1)c1ccc(F)cc1Cl,4 +pos,test,5245,POS-C035199,O=C(NCC12CCC(CC1)C2)N1CCC(N2CCCC2)C1,[M+H]+,197396,197398,292.23834,25,45.0,O=C(NCC12CCC(CC1)C2)N1CCC(N2CCCC2)C1,7 +pos,test,5246,POS-C035200,O=C(NCC1=CCCCC1)NC1CCN(C(=O)C2CC2)CC1,[M+H]+,196405,196407,306.2176,74,20.0,O=C(NCC1=CCCCC1)NC1CCN(C(=O)C2CC2)CC1,4 +pos,test,5247,POS-C035205,O=C(NCC1CC(=O)N(c2ccc3c(c2)OCO3)C1)NC1CCCCC1,[M+H]+,267302,267304,360.19178,14,20.0,O=C(NCC1CC(=O)N(c2ccc3c(c2)OCO3)C1)NC1CCCCC1,7 +pos,test,5248,POS-C035219,O=C(NCC1CCCCC1(F)F)N1CCC(c2cnc[nH]2)CC1,[M+H]+,152321,152323,327.19909,42,60.0,O=C(NCC1CCCCC1(F)F)N1CCC(c2cnc[nH]2)CC1,7 +pos,test,5249,POS-C035241,O=C(NCC1CCCO1)c1cccc(NC(=O)C(c2ccccc2)c2ccccc2)c1,[M+H]+,385161,385163,415.20162,22,20.0,O=C(NCC1CCCO1)c1cccc(NC(=O)C(c2ccccc2)c2ccccc2)c1,4 +pos,test,5250,POS-C035244,O=C(NCC1CCCO1)c1ccnc(C(=O)O)c1,[M+H]+,26794,26796,251.10263,102,30.0,O=C(NCC1CCCO1)c1cc(C(=O)O)ncc1,7 +pos,test,5251,POS-C035252,O=C(NCC1CCN(C(=O)c2ccoc2)CC1)c1ccccc1Cl,[M+H]+,212562,212564,347.1157,21,30.0,O=C(NCC1CCN(C(=O)c2ccoc2)CC1)c1ccccc1Cl,7 +pos,test,5252,POS-C035260,O=C(NCC1CCN(CC(F)(F)F)C1)NC1c2ccccc2CC1O,[M+H]+,469923,469925,358.17369,12,20.0,O=C(NCC1CCN(CC(F)(F)F)C1)NC1c2ccccc2CC1O,7 +pos,test,5253,POS-C035264,O=C(NCC1CCN(CC(F)(F)F)C1)c1csc(-c2ccoc2)n1,[M+H]+,92598,92600,360.09881,76,20.0,O=C(NCC1CCN(CC(F)(F)F)C1)c1csc(-c2cocc2)n1,7 +pos,test,5254,POS-C035276,O=C(NCC1CCNC1)c1cccc(Cl)c1,[M+H]+,27405,27407,239.09457,20,20.0,O=C(NCC1CCNC1)c1cccc(Cl)c1,4 +pos,test,5255,POS-C035278,O=C(NCC1CCOCC1)NC1(c2ccccc2)CC1,[M+H]+,463878,463880,275.1754,26,15.0,O=C(NCC1CCOCC1)NC1(c2ccccc2)CC1,4 +pos,test,5256,POS-C035283,O=C(NCC1CNC1)c1sccc1S(=O)(=O)N1CCc2ccccc2C1,[M+H]+,474736,474738,392.10971,22,20.0,O=C(NCC1CNC1)c1c(S(=O)(=O)N2CCc3ccccc3C2)ccs1,4 +pos,test,5257,POS-C035289,O=C(NCC1COCCO1)c1cnn2cccc(Br)c12,[M+H]+,41015,41017,340.02913,39,20.0,O=C(NCC1COCCO1)c1c2c(Br)cccn2nc1,4 +pos,test,5258,POS-C035314,O=C(NCCC1=CCCC1)N1CCC(c2nc(-c3ccccc3)no2)CC1,[M+H]+,543253,543255,367.21285,86,20.0,O=C(NCCC1=CCCC1)N1CCC(c2nc(-c3ccccc3)no2)CC1,7 +pos,test,5259,POS-C035320,O=C(NCCCCCCCCNC(=O)C(Cl)Cl)C(Cl)Cl,[M+H]+,32481,32483,365.03517,27,60.0,O=C(NCCCCCCCCNC(=O)C(Cl)Cl)C(Cl)Cl,4 +pos,test,5260,POS-C035327,O=C(NCCCCc1ccc(Cl)s1)C(O)C1(O)CCC1,[M+H]+,510987,510989,318.09252,55,20.0,O=C(NCCCCc1ccc(Cl)s1)C(O)C1(O)CCC1,4 +pos,test,5261,POS-C035332,O=C(NCCCN1CCC(c2ccccc2)C1)NC1CCCCC1,[M+H]+,540944,540946,330.25399,27,20.0,O=C(NCCCN1CCC(c2ccccc2)C1)NC1CCCCC1,7 +pos,test,5262,POS-C035334,O=C(NCCCN1CCCC1=O)c1csc(N2CCN(c3ccc(Cl)cc3)CC2)n1,[M+H]+,321352,321354,448.15685,35,60.0,O=C(NCCCN1CCCC1=O)c1csc(N2CCN(c3ccc(Cl)cc3)CC2)n1,7 +pos,test,5263,POS-C035336,O=C(NCCCN1CCOCC1)C1CCc2sc(C(=O)N3CCCCCC3)cc2C1,[M+H]+,360934,360936,434.24719,6,15.0,O=C(NCCCN1CCOCC1)C1CCc2sc(C(=O)N3CCCCCC3)cc2C1,7 +pos,test,5264,POS-C035337,O=C(NCCCN1CCOCC1)c1cc(-c2ccccc2)nc2n[nH]c(-c3ccccc3)c12,[M+H]+,385981,385983,442.22375,13,20.0,O=C(NCCCN1CCOCC1)c1cc(-c2ccccc2)nc2n[nH]c(-c3ccccc3)c12,7 +pos,test,5265,POS-C035342,O=C(NCCCN1CCOCC1)c1ccccc1Br,[M+H]+,454850,454852,327.07027,16,20.0,O=C(NCCCN1CCOCC1)c1ccccc1Br,7 +pos,test,5266,POS-C035348,O=C(NCCCNC(=O)c1ccccn1)c1ccc(F)cc1,[M+H]+,126536,126538,302.12993,26,30.0,O=C(NCCCNC(=O)c1ccccn1)c1ccc(F)cc1,4 +pos,test,5267,POS-C035357,O=C(NCCCOC(=O)c1ccccc1)c1ccncc1,[M+H]+,127159,127161,285.12337,16,30.0,O=C(NCCCOC(=O)c1ccccc1)c1ccncc1,7 +pos,test,5268,POS-C035361,O=C(NCCCc1ccccc1)N(CCc1cccs1)Cc1ccco1,[M+H]+,317653,317655,369.16312,8,30.0,O=C(NCCCc1ccccc1)N(CCc1cccs1)Cc1ccco1,7 +pos,test,5269,POS-C035365,O=C(NCCCc1ccccc1)NCCC(O)c1ccoc1,[M+H]+,186919,186921,303.17032,11,60.0,O=C(NCCCc1ccccc1)NCCC(O)c1ccoc1,4 +pos,test,5270,POS-C035367,O=C(NCCCc1ccccc1)Nc1cnn(C2CCOCC2)c1,[M+H]+,476590,476592,329.1972,59,20.0,O=C(NCCCc1ccccc1)Nc1cnn(C2CCOCC2)c1,4 +pos,test,5271,POS-C035378,O=C(NCCCn1ccnc1)c1ccc(-c2ccccc2)cc1,[M+H]+,479195,479197,306.16009,9,20.0,O=C(NCCCn1ccnc1)c1ccc(-c2ccccc2)cc1,7 +pos,test,5272,POS-C035387,O=C(NCCCn1nc(-c2ccncc2)ccc1=O)c1ccc2ccccc2c1,[M+H]+,546855,546857,385.1659,13,20.0,O=C(NCCCn1nc(-c2ccncc2)ccc1=O)c1ccc2ccccc2c1,7 +pos,test,5273,POS-C035388,O=C(NCCCn1ncccc1=O)Nc1ccc(Cl)cc1,[M+H]+,63141,63143,307.09563,10,20.0,O=C(NCCCn1ncccc1=O)Nc1ccc(Cl)cc1,4 +pos,test,5274,POS-C035408,O=C(NCCN1CCN(c2ccc(Cl)cc2)CC1)c1ccco1,[M+H]+,178462,178464,334.13168,32,20.0,O=C(NCCN1CCN(c2ccc(Cl)cc2)CC1)c1ccco1,7 +pos,test,5275,POS-C035411,O=C(NCCN1CCN(c2ccccn2)CC1)c1cccs1,[M+H]+,519793,519795,317.14306,17,60.0,O=C(NCCN1CCN(c2ccccn2)CC1)c1cccs1,7 +pos,test,5276,POS-C035413,O=C(NCCN1CCNCC1)Nc1ccc(Cl)cc1,[M+H]+,49893,49895,283.13201,33,20.0,O=C(NCCN1CCNCC1)Nc1ccc(Cl)cc1,4 +pos,test,5277,POS-C035420,O=C(NCCN1CCOCC1)c1cc(S(=O)(=O)C2CCS(=O)(=O)C2)ccc1F,[M+H]+,470175,470177,435.10543,20,20.0,O=C(NCCN1CCOCC1)c1c(F)ccc(S(=O)(=O)C2CCS(=O)(=O)C2)c1,4 +pos,test,5278,POS-C035423,O=C(NCCN1CCOCC1)c1sc2ccccc2c1Cl,[M+H]+,95138,95140,325.0772,10,30.0,O=C(NCCN1CCOCC1)c1sc2ccccc2c1Cl,7 +pos,test,5279,POS-C035431,O=C(NCCNC(=O)N1CCCC1CN1CCCCC1)c1ccccc1Cl,[M+H]+,299889,299891,393.20518,9,20.0,O=C(NCCNC(=O)N1CCCC1CN1CCCCC1)c1ccccc1Cl,7 +pos,test,5280,POS-C035432,O=C(NCCNC(=O)N1CCCC1Cc1ccccc1)c1ccco1,[M+H]+,262017,262019,342.18122,40,20.0,O=C(NCCNC(=O)N1CCCC1Cc1ccccc1)c1ccco1,7 +pos,test,5281,POS-C035433,O=C(NCCNC(=O)c1cc2ccccc2o1)c1ccccn1,[M+H]+,466185,466187,310.11862,18,30.0,O=C(NCCNC(=O)c1cc2ccccc2o1)c1ccccn1,7 +pos,test,5282,POS-C035435,O=C(NCCNC(=O)c1ccc(Cl)c(Cl)c1)c1ccncc1,[M+H]+,85059,85061,338.04576,21,30.0,O=C(NCCNC(=O)c1ccc(Cl)c(Cl)c1)c1ccncc1,7 +pos,test,5283,POS-C035436,O=C(NCCNC(=O)c1ccc(Cl)cc1Cl)c1ccco1,[M+H]+,57108,57110,327.02977,36,20.0,O=C(NCCNC(=O)c1ccc(Cl)cc1Cl)c1ccco1,4 +pos,test,5284,POS-C035443,O=C(NCCNC(=O)c1cnccn1)c1ccc2ccccc2c1,[M+H]+,204681,204683,321.1346,77,20.0,O=C(NCCNC(=O)c1cnccn1)c1ccc2ccccc2c1,7 +pos,test,5285,POS-C035444,O=C(NCCNS(=O)(=O)c1ccccc1)c1cnccn1,[M+H]+,451562,451564,307.08594,20,20.0,O=C(NCCNS(=O)(=O)c1ccccc1)c1cnccn1,4 +pos,test,5286,POS-C035447,O=C(NCCNc1ccc(-n2cccn2)nn1)C1CCCCC1,[M+H]+,520760,520762,315.19279,8,30.0,O=C(NCCNc1ccc(-n2cccn2)nn1)C1CCCCC1,15 +pos,test,5287,POS-C035458,O=C(NCCOc1ccc(-c2ccc(F)cc2)nn1)c1ccc2ccccc2c1,[M+H]+,348092,348094,388.14558,6,20.0,O=C(NCCOc1ccc(-c2ccc(F)cc2)nn1)c1ccc2ccccc2c1,3 +pos,test,5288,POS-C035460,O=C(NCCOc1ccc2c(c1)OCO2)c1c(F)cccc1F,[M+H]+,118959,118961,322.08854,11,60.0,O=C(NCCOc1ccc2c(c1)OCO2)c1c(F)cccc1F,4 +pos,test,5289,POS-C035469,O=C(NCCSCc1c(Cl)cccc1Cl)c1ccco1,[M+H]+,58736,58738,330.01168,12,20.0,O=C(NCCSCc1c(Cl)cccc1Cl)c1ccco1,4 +pos,test,5290,POS-C035474,O=C(NCCc1c(F)cccc1F)C1CCCN1C(=O)c1ccccc1,[M+H]+,281618,281620,359.15656,40,20.0,O=C(NCCc1c(F)cccc1F)C1CCCN1C(=O)c1ccccc1,7 +pos,test,5291,POS-C035481,O=C(NCCc1c[nH]c2ccccc12)C1(c2ccccc2)CCOCC1,[M+H]+,337482,337484,349.19105,30,30.0,O=C(NCCc1c[nH]c2ccccc12)C1(c2ccccc2)CCOCC1,4 +pos,test,5292,POS-C035483,O=C(NCCc1c[nH]c2ccccc12)C1CC(=O)N(c2n[nH]c3ccccc23)C1,[M+H]+,333007,333009,388.1768,57,60.0,O=C(NCCc1c[nH]c2ccccc12)C1CC(=O)N(c2n[nH]c3ccccc23)C1,4 +pos,test,5293,POS-C035486,O=C(NCCc1c[nH]c2ccccc12)N1CCCCC1c1ncc[nH]1,[M+H]+,262750,262752,338.19754,25,20.0,O=C(NCCc1c[nH]c2ccccc12)N1CCCCC1c1ncc[nH]1,4 +pos,test,5294,POS-C035490,O=C(NCCc1c[nH]c2ccccc12)c1cc(-c2ccccn2)nc2ccccc12,[M+H]+,373723,373725,393.17099,40,45.0,O=C(NCCc1c[nH]c2ccccc12)c1cc(-c2ccccn2)nc2ccccc12,7 +pos,test,5295,POS-C035496,O=C(NCCc1c[nH]c2ccccc12)c1ccc(Cl)c(N2CCCCS2(=O)=O)c1,[M+H]+,312342,312344,432.11432,63,20.0,O=C(NCCc1c[nH]c2ccccc12)c1cc(N2CCCCS2(=O)=O)c(Cl)cc1,4 +pos,test,5296,POS-C035499,O=C(NCCc1c[nH]c2ccccc12)c1cccc(Nc2ncccn2)c1,[M+H]+,307471,307473,358.16624,19,20.0,O=C(NCCc1c[nH]c2ccccc12)c1cc(Nc2ncccn2)ccc1,7 +pos,test,5297,POS-C035514,O=C(NCCc1ccc(O)cc1)C(c1ccccc1)n1cccc1,[M+H]+,282450,282452,321.15975,12,30.0,O=C(NCCc1ccc(O)cc1)C(c1ccccc1)n1cccc1,7 +pos,test,5298,POS-C035515,O=C(NCCc1ccc(O)cc1)C(c1ccccc1)n1cnnn1,[M+H]+,168804,168806,324.1455,149,20.0,O=C(NCCc1ccc(O)cc1)C(c1ccccc1)n1cnnn1,4 +pos,test,5299,POS-C035516,O=C(NCCc1ccc(O)cc1)C1CCC2=Nc3ccc(Br)cc3CN21,[M+H]+,281099,281101,414.08116,45,60.0,O=C(NCCc1ccc(O)cc1)C1CCC2=Nc3c(cc(Br)cc3)CN21,4 +pos,test,5300,POS-C035520,O=C(NCCc1ccc(OC(=O)c2ccco2)cc1)c1ccco1,[M+H]+,202783,202785,326.1023,24,30.0,O=C(NCCc1ccc(OC(=O)c2ccco2)cc1)c1ccco1,7 +pos,test,5301,POS-C035528,O=C(NCCc1cccc(Cl)c1)NCC1CCC1,[M+H]+,72937,72939,267.12587,75,20.0,O=C(NCCc1cc(Cl)ccc1)NCC1CCC1,7 +pos,test,5302,POS-C035539,O=C(NCCc1ccccc1)NCC1CC(=O)N(c2ccc3c(c2)OCO3)C1,[M+H]+,315927,315929,382.17613,14,20.0,O=C(NCCc1ccccc1)NCC1CC(=O)N(c2ccc3c(c2)OCO3)C1,6 +pos,test,5303,POS-C035540,O=C(NCCc1ccccc1)NCCC(O)c1ccsc1,[M+H]+,142314,142316,305.13182,37,20.0,O=C(NCCc1ccccc1)NCCC(O)c1ccsc1,4 +pos,test,5304,POS-C035562,O=C(NCCc1ccncc1)N1CC(CC2CC2)C1,[M+H]+,108164,108166,260.17574,32,20.0,O=C(NCCc1ccncc1)N1CC(CC2CC2)C1,4 +pos,test,5305,POS-C035568,O=C(NCCc1ccncc1)c1cnc(OC2CCOC2)c(Cl)c1,[M+H]+,170278,170280,348.11095,12,20.0,O=C(NCCc1ccncc1)c1cnc(OC2CCOC2)c(Cl)c1,15 +pos,test,5306,POS-C035573,O=C(NCCc1cnc(C2CC2)nc1)N1CCc2c(F)ccc(F)c2C1,[M+H]+,251598,251600,359.16779,12,30.0,O=C(NCCc1cnc(C2CC2)nc1)N1CCc2c(F)ccc(F)c2C1,7 +pos,test,5307,POS-C035577,O=C(NCCc1cncnc1)C1(c2cccs2)CCCC1,[M+H]+,139711,139713,302.13216,44,60.0,O=C(NCCc1cncnc1)C1(c2cccs2)CCCC1,7 +pos,test,5308,POS-C035586,O=C(NCCc1csc(-c2ccccc2)n1)C(c1ccccc1)c1ccccc1,[M+H]+,374449,374451,399.15256,16,20.0,O=C(NCCc1csc(-c2ccccc2)n1)C(c1ccccc1)c1ccccc1,7 +pos,test,5309,POS-C035588,O=C(NCCc1csc(-c2ccccc2)n1)c1ccc(F)cn1,[M+H]+,521965,521967,328.09144,14,60.0,O=C(NCCc1csc(-c2ccccc2)n1)c1ncc(F)cc1,7 +pos,test,5310,POS-C035600,O=C(NCCc1ncc(C(F)(F)F)cc1Cl)c1ccccc1C(F)(F)F,[M+H]+,116314,116316,397.05369,16,30.0,O=C(NCCc1c(Cl)cc(C(F)(F)F)cn1)c1ccccc1C(F)(F)F,4 +pos,test,5311,POS-C035603,O=C(NCCc1nnc2ccccn12)Nc1cccc2ccccc12,[M+H]+,243935,243937,332.15059,6,15.0,O=C(NCCc1nnc2ccccn12)Nc1cccc2ccccc12,7 +pos,test,5312,POS-C035605,O=C(NCCn1cc(-c2cccnc2)cn1)C(c1ccccc1)c1ccccc1,[M+H]+,363899,363901,383.18664,7,20.0,O=C(NCCn1cc(-c2cccnc2)cn1)C(c1ccccc1)c1ccccc1,7 +pos,test,5313,POS-C035623,O=C(NCCn1ccc2ccccc21)Nc1c[nH]c2ccccc12,[M+H]+,246914,246916,319.15534,21,30.0,O=C(NCCn1ccc2ccccc21)Nc1c[nH]c2ccccc12,7 +pos,test,5314,POS-C035624,O=C(NCCn1ccc2ccoc2c1=O)c1ccc2nccnc2c1,[M+H]+,200741,200743,335.11387,31,20.0,O=C(NCCn1ccc2c(occ2)c1=O)c1cc2nccnc2cc1,4 +pos,test,5315,POS-C035626,O=C(NCCn1cccc1)c1[nH]nc2c1COc1ccccc1-2,[M+H]+,467037,467039,309.1346,66,60.0,O=C(NCCn1cccc1)c1[nH]nc2c1COc1ccccc1-2,7 +pos,test,5316,POS-C035631,O=C(NCCn1ccnc1)N1CCCC(CO)C1,[M+H]+,32584,32586,253.1659,19,15.0,O=C(NCCn1ccnc1)N1CCCC(CO)C1,4 +pos,test,5317,POS-C035640,O=C(NCCn1nc(-c2ccccc2)ccc1=O)c1cc(-c2ccccc2)n[nH]1,[M+H]+,489263,489265,386.16115,34,20.0,O=C(NCCn1nc(-c2ccccc2)ccc1=O)c1cc(-c2ccccc2)n[nH]1,7 +pos,test,5318,POS-C035642,O=C(NCCn1nc(-c2cnccn2)cc1C1CC1)NCc1ccc(Cl)cc1,[M+H]+,482571,482573,397.15381,61,20.0,O=C(NCCn1nc(-c2cnccn2)cc1C1CC1)NCc1ccc(Cl)cc1,4 +pos,test,5319,POS-C035646,O=C(NCCn1nc(C(F)(F)F)ccc1=O)C1CCOCC1,[M+H]+,45136,45138,320.12165,15,20.0,O=C(NCCn1nc(C(F)(F)F)ccc1=O)C1CCOCC1,7 +pos,test,5320,POS-C035647,O=C(NCCn1nc(C(F)(F)F)ccc1=O)Nc1ccccc1,[M+H]+,509406,509408,327.10634,17,20.0,O=C(NCCn1nc(C(F)(F)F)ccc1=O)Nc1ccccc1,4 +pos,test,5321,POS-C035648,O=C(NCCn1nc(C(F)(F)F)ccc1=O)c1ccc(N2CCCCC2)nn1,[M+H]+,174640,174642,397.15943,118,60.0,O=C(NCCn1nc(C(F)(F)F)ccc1=O)c1nnc(N2CCCCC2)cc1,4 +pos,test,5322,POS-C035654,O=C(NCCn1ncc2c(N3CCCCCC3)ncnc21)C1(c2cccs2)CCCC1,[M+H]+,359380,359382,439.22746,20,45.0,O=C(NCCn1ncc2c(N3CCCCCC3)ncnc21)C1(c2cccs2)CCCC1,4 +pos,test,5323,POS-C035659,O=C(NCCn1nccn1)NC(c1ccccc1)c1ccccc1,[M+H]+,214741,214743,322.16624,14,20.0,O=C(NCCn1nccn1)NC(c1ccccc1)c1ccccc1,4 +pos,test,5324,POS-C035662,O=C(NCCn1nnc2ccccc2c1=O)c1ccc2ncccc2c1,[M+H]+,240611,240613,346.12985,100,30.0,O=C(NCCn1nnc2ccccc2c1=O)c1ccc2ncccc2c1,7 +pos,test,5325,POS-C035666,O=C(NC[C@@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1cc(Cl)c(Cl)s1,[M+H]+,242594,242596,470.03387,11,20.0,O=C(NC[C@@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1cc(Cl)c(Cl)s1,4 +pos,test,5326,POS-C035676,O=C(NCc1c(F)cc(F)cc1F)c1cn2c(c(O)c1=O)C(=O)N1[C@H]3CC[C@H](C3)O[C@@H]1C2,[M+H]+,305087,305089,450.12713,127,20.0,O=C(NCc1c(F)cc(F)cc1F)c1cn2C[C@H]3O[C@@H]4CC[C@@H](C4)N3C(=O)c2c(O)c1=O,7 +pos,test,5327,POS-C035682,O=C(NCc1cc(-c2ccco2)cs1)Nc1ccccc1Cl,[M+H]+,118558,118560,333.0459,16,20.0,O=C(NCc1cc(-c2ccco2)cs1)Nc1ccccc1Cl,4 +pos,test,5328,POS-C035690,O=C(NCc1ccc(-c2ccccc2)cc1)C1CC(O)CN1C(=O)c1ccc(F)cc1,[M+H]+,374968,374970,419.17655,15,15.0,O=C(NCc1ccc(-c2ccccc2)cc1)C1CC(O)CN1C(=O)c1ccc(F)cc1,4 +pos,test,5329,POS-C035692,O=C(NCc1ccc(-c2ccco2)nc1)c1cccc(C(F)(F)F)c1,[M+H]+,198973,198975,347.10019,11,20.0,O=C(NCc1ccc(-c2ccco2)nc1)c1cccc(C(F)(F)F)c1,5 +pos,test,5330,POS-C035700,O=C(NCc1ccc(-c2cnc[nH]2)cc1)C1CC12CCCC2,[M+H]+,220749,220751,296.17574,25,30.0,O=C(NCc1ccc(-c2cnc[nH]2)cc1)C1CC12CCCC2,7 +pos,test,5331,POS-C035705,O=C(NCc1ccc(Br)cc1)c1cc(C2CC2)ncn1,[M+H]+,86547,86549,332.0393,28,20.0,O=C(NCc1ccc(Br)cc1)c1cc(C2CC2)ncn1,4 +pos,test,5332,POS-C035715,O=C(NCc1ccc(Cl)cc1)N1CCN(Cc2ccccc2)CC1,[M+H]+,534650,534652,344.15242,42,20.0,O=C(NCc1ccc(Cl)cc1)N1CCN(Cc2ccccc2)CC1,4 +pos,test,5333,POS-C035717,O=C(NCc1ccc(Cl)cc1)NC1CCN(Cc2ccsc2)C1,[M+H]+,178672,178674,350.10884,17,20.0,O=C(NCc1ccc(Cl)cc1)NC1CCN(Cc2ccsc2)C1,7 +pos,test,5334,POS-C035721,O=C(NCc1ccc(Cl)cc1)NCc1cc(-c2ccoc2)cs1,[M+H]+,161144,161146,347.06155,18,20.0,O=C(NCc1ccc(Cl)cc1)NCc1cc(-c2ccoc2)cs1,7 +pos,test,5335,POS-C035723,O=C(NCc1ccc(Cl)cc1)NCc1ccc(-c2ccsc2)o1,[M+H]+,161154,161156,347.06155,8,15.0,O=C(NCc1ccc(Cl)cc1)NCc1ccc(-c2ccsc2)o1,4 +pos,test,5336,POS-C035725,O=C(NCc1ccc(Cl)cc1)c1ccc2nc(C3CC3)cn2n1,[M+H]+,161399,161401,327.10071,19,45.0,O=C(NCc1ccc(Cl)cc1)c1ccc2nc(C3CC3)cn2n1,7 +pos,test,5337,POS-C035730,O=C(NCc1ccc(F)c(Cl)c1)C1CCN(c2nnc3ccccn23)CC1,[M+H]+,248138,248140,388.13349,7,20.0,O=C(NCc1ccc(F)c(Cl)c1)C1CCN(c2nnc3ccccn23)CC1,7 +pos,test,5338,POS-C035737,O=C(NCc1ccc(F)cc1)N1CCC(c2cccs2)CC1,[M+H]+,174842,174844,319.12749,101,20.0,O=C(NCc1ccc(F)cc1)N1CCC(c2cccs2)CC1,7 +pos,test,5339,POS-C035746,O=C(NCc1ccc(F)cc1)c1ccnc(OC2CCCC2)c1,[M+H]+,213142,213144,315.15033,96,60.0,O=C(NCc1ccc(F)cc1)c1ccnc(OC2CCCC2)c1,7 +pos,test,5340,POS-C035747,O=C(NCc1ccc(F)cc1)c1cnc(-c2ccccc2)[nH]c1=O,[M+H]+,200163,200165,324.11428,13,60.0,O=C(NCc1ccc(F)cc1)c1cnc(-c2ccccc2)[nH]c1=O,4 +pos,test,5341,POS-C035753,O=C(NCc1ccc(N2CCCC2=O)cc1)C1CCn2cncc2C1,[M+H]+,259886,259888,339.18155,27,60.0,O=C(NCc1ccc(N2CCCC2=O)cc1)C1CCn2cncc2C1,7 +pos,test,5342,POS-C035762,O=C(NCc1ccc(Oc2cccnc2)c(F)c1)NCC(O)c1ccc(F)cc1,[M+H]+,306582,306584,400.14672,24,30.0,O=C(NCc1cc(F)c(Oc2cnccc2)cc1)NCC(O)c1ccc(F)cc1,7 +pos,test,5343,POS-C035764,O=C(NCc1ccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)c1cnc2[nH]ncc2c1,[M+H]+,485521,485523,461.08897,72,20.0,O=C(NCc1ccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)c1cnc2[nH]ncc2c1,4 +pos,test,5344,POS-C035766,O=C(NCc1ccc2c(c1)CCCN2C(=O)C1CCC1)c1cc(F)ccc1Cl,[M+H]+,333293,333295,401.14266,72,20.0,O=C(NCc1ccc2c(c1)CCCN2C(=O)C1CCC1)c1cc(F)ccc1Cl,7 +pos,test,5345,POS-C035773,O=C(NCc1ccc2c(c1)OCO2)C1CCCN(c2nnc3c(Cl)cccn23)C1,[M+H]+,281552,281554,414.13274,36,60.0,O=C(NCc1ccc2c(c1)OCO2)C1CCCN(c2nnc3c(Cl)cccn23)C1,7 +pos,test,5346,POS-C035776,O=C(NCc1ccc2c(c1)OCO2)N1CCCC(Oc2ncc(F)cn2)C1,[M+H]+,529565,529567,375.14631,28,60.0,O=C(NCc1ccc2c(c1)OCO2)N1CCCC(Oc2ncc(F)cn2)C1,7 +pos,test,5347,POS-C035787,O=C(NCc1cccc(C(F)(F)F)c1)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1,[M+H]+,279638,279640,485.09234,37,20.0,O=C(NCc1cccc(C(F)(F)F)c1)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1,4 +pos,test,5348,POS-C035797,O=C(NCc1cccc(Cl)c1)c1cccn1-c1cccnc1,[M+H]+,465744,465746,312.08982,17,45.0,O=C(NCc1cccc(Cl)c1)c1cccn1-c1cccnc1,7 +pos,test,5349,POS-C035802,O=C(NCc1cccc(N2CCCC2=O)c1)N1CCCC(CO)C1,[M+H]+,233228,233230,332.19687,29,20.0,O=C(NCc1cc(N2CCCC2=O)ccc1)N1CCCC(CO)C1,7 +pos,test,5350,POS-C035804,O=C(NCc1cccc(O)c1)C1CCN(c2cnccn2)CC1,[M+H]+,180902,180904,313.1659,71,60.0,O=C(NCc1cc(O)ccc1)C1CCN(c2nccnc2)CC1,4 +pos,test,5351,POS-C035805,O=C(NCc1cccc(O)c1)NC1CCN(C(=O)C2CC2)CC1,[M+H]+,190096,190098,318.18122,22,20.0,O=C(NCc1cc(O)ccc1)NC1CCN(C(=O)C2CC2)CC1,4 +pos,test,5352,POS-C035810,O=C(NCc1cccc2ccccc12)N1CC(n2nccn2)C1,[M+H]+,523241,523243,308.15059,17,20.0,O=C(NCc1cccc2ccccc12)N1CC(n2nccn2)C1,4 +pos,test,5353,POS-C035825,O=C(NCc1ccccc1)N1CCN(Cc2nc3cc(Cl)ccc3o2)CC1,[M+H]+,284162,284164,385.14258,42,20.0,O=C(NCc1ccccc1)N1CCN(Cc2nc3cc(Cl)ccc3o2)CC1,4 +pos,test,5354,POS-C035828,O=C(NCc1ccccc1)NC1Cc2ccccc2C1,[M+H]+,171311,171313,267.14919,19,60.0,O=C(NCc1ccccc1)NC1Cc2ccccc2C1,7 +pos,test,5355,POS-C035829,O=C(NCc1ccccc1)NC1c2ccccc2CSc2ccccc21,[M+H]+,489385,489387,361.13691,16,20.0,O=C(NCc1ccccc1)NC1c2ccccc2CSc2ccccc21,4 +pos,test,5356,POS-C035832,O=C(NCc1ccccc1)NCC(c1ccsc1)N1CCCC1,[M+H]+,228873,228875,330.16346,22,20.0,O=C(NCc1ccccc1)NCC(c1ccsc1)N1CCCC1,7 +pos,test,5357,POS-C035835,O=C(NCc1ccccc1)Nc1ccc2onc(CN3CCOCC3)c2c1,[M+H]+,287792,287794,367.17647,40,20.0,O=C(NCc1ccccc1)Nc1ccc2onc(CN3CCOCC3)c2c1,4 +pos,test,5358,POS-C035854,O=C(NCc1ccccc1Cl)c1ccc(N2CCCC2)nn1,[M+H]+,129788,129790,317.11636,10,20.0,O=C(NCc1ccccc1Cl)c1ccc(N2CCCC2)nn1,5 +pos,test,5359,POS-C035855,O=C(NCc1ccccc1Cl)c1nnn(-c2ccccc2)n1,[M+H]+,83418,83420,314.08031,107,15.0,O=C(NCc1ccccc1Cl)c1nnn(-c2ccccc2)n1,4 +pos,test,5360,POS-C035856,O=C(NCc1ccccc1Cn1cncn1)Nc1cn[nH]c1-c1nccs1,[M+H]+,522889,522891,381.12405,57,20.0,O=C(NCc1ccccc1Cn1cncn1)Nc1c(-c2nccs2)[nH]nc1,4 +pos,test,5361,POS-C035864,O=C(NCc1ccccn1)c1ccc(=O)n(Cc2ccccc2)n1,[M+H]+,204726,204728,321.1346,15,20.0,O=C(NCc1ccccn1)c1ccc(=O)n(Cc2ccccc2)n1,7 +pos,test,5362,POS-C035870,O=C(NCc1cccnc1)C1CC(=O)N(c2ccc(Cl)c(F)c2)C1,[M+H]+,161050,161052,348.09096,150,20.0,O=C(NCc1cnccc1)C1CC(=O)N(c2cc(F)c(Cl)cc2)C1,4 +pos,test,5363,POS-C035892,O=C(NCc1ccco1)C1CCCN1c1ccnc2c(F)cccc12,[M+H]+,245637,245639,340.14558,18,60.0,O=C(NCc1ccco1)C1CCCN1c1c2cccc(F)c2ncc1,6 +pos,test,5364,POS-C035893,O=C(NCc1ccco1)N1CCCC(OCc2nc(C3CC3)no2)C1,[M+H]+,525996,525998,347.17138,59,20.0,O=C(NCc1ccco1)N1CCCC(OCc2nc(C3CC3)no2)C1,4 +pos,test,5365,POS-C035895,O=C(NCc1ccco1)c1cc(C2CCN(C(=O)c3cccc(C(F)(F)F)c3)CC2)[nH]n1,[M+H]+,489575,489577,447.16385,34,20.0,O=C(NCc1ccco1)c1n[nH]c(C2CCN(C(=O)c3cc(C(F)(F)F)ccc3)CC2)c1,4 +pos,test,5366,POS-C035896,O=C(NCc1ccco1)c1ccc(-c2ccc(Cl)c(Cl)c2)o1,[M+H]+,460667,460669,336.01887,5,15.0,O=C(NCc1ccco1)c1ccc(-c2ccc(Cl)c(Cl)c2)o1,4 +pos,test,5367,POS-C035901,O=C(NCc1ccco1)c1cccc(Nc2c(-c3ccccc3)nc3cnccn23)c1,[M+H]+,548537,548539,410.16115,23,60.0,O=C(NCc1ccco1)c1cccc(Nc2c(-c3ccccc3)nc3cnccn23)c1,7 +pos,test,5368,POS-C035903,O=C(NCc1ccco1)c1cccc2c(Br)cccc12,[M+H]+,116835,116837,330.01242,8,30.0,O=C(NCc1ccco1)c1cccc2c(Br)cccc12,4 +pos,test,5369,POS-C035908,O=C(NCc1cccs1)N(Cc1ccco1)C1CCOCC1,[M+H]+,142678,142680,321.12674,22,20.0,O=C(NCc1cccs1)N(Cc1ccco1)C1CCOCC1,7 +pos,test,5370,POS-C035915,O=C(NCc1cccs1)NCC1Cc2ccccc2CO1,[M+H]+,134827,134829,303.11617,73,30.0,O=C(NCc1cccs1)NCC1Cc2ccccc2CO1,4 +pos,test,5371,POS-C035919,O=C(NCc1cccs1)c1cc2nc(-c3ccco3)cc(C(F)(F)Cl)n2n1,[M+H]+,155952,155954,409.03321,8,15.0,O=C(NCc1cccs1)c1nn2c(C(F)(F)Cl)cc(-c3ccco3)nc2c1,4 +pos,test,5372,POS-C035922,O=C(NCc1ccn(C2CCCC2)n1)c1cncnc1,[M+H]+,69642,69644,272.15059,36,20.0,O=C(NCc1nn(C2CCCC2)cc1)c1cncnc1,4 +pos,test,5373,POS-C035924,O=C(NCc1ccnc(-c2ccco2)c1)NCc1cccs1,[M+H]+,124149,124151,314.09577,31,20.0,O=C(NCc1ccnc(-c2ccco2)c1)NCc1cccs1,7 +pos,test,5374,POS-C035926,O=C(NCc1ccnc(-c2ccco2)c1)c1ccc(Cl)s1,[M+H]+,82283,82285,319.03025,19,45.0,O=C(NCc1ccnc(-c2ccco2)c1)c1ccc(Cl)s1,6 +pos,test,5375,POS-C035932,O=C(NCc1ccnc(-n2ccnc2)c1)c1cncc2ccccc12,[M+H]+,240509,240511,330.13494,63,60.0,O=C(NCc1cc(-n2ccnc2)ncc1)c1cncc2ccccc12,5 +pos,test,5376,POS-C035936,O=C(NCc1ccnc(N2CCOCC2)c1)C1CC1,[M+H]+,73427,73429,262.155,95,60.0,O=C(NCc1cc(N2CCOCC2)ncc1)C1CC1,7 +pos,test,5377,POS-C035945,O=C(NCc1ccsc1)C1c2ccccc2Oc2ccccc21,[M+H]+,477941,477943,322.08963,44,20.0,O=C(NCc1ccsc1)C1c2ccccc2Oc2ccccc21,7 +pos,test,5378,POS-C035952,O=C(NCc1cn(CCO)c(=O)[nH]c1=O)c1ccc2c(c1)CCCC2,[M+H]+,221593,221595,344.16048,14,15.0,O=C(NCc1cn(CCO)c(=O)[nH]c1=O)c1cc2c(cc1)CCCC2,4 +pos,test,5379,POS-C035957,O=C(NCc1cnc2n1CCCC2)C1CCCN1C(=O)c1ccc(Br)cc1,[M+H]+,288652,288654,431.10771,43,20.0,O=C(NCc1cnc2CCCCn12)C1CCCN1C(=O)c1ccc(Br)cc1,4 +pos,test,5380,POS-C035958,O=C(NCc1cnc[nH]1)c1cc(-c2ccccc2)no1,[M+H]+,58194,58196,269.1033,28,60.0,O=C(NCc1cnc[nH]1)c1cc(-c2ccccc2)no1,4 +pos,test,5381,POS-C035968,O=C(NCc1cnn2ccccc12)C1(c2cccs2)CCCC1,[M+H]+,214310,214312,326.13216,14,20.0,O=C(NCc1cnn2ccccc12)C1(c2cccs2)CCCC1,7 +pos,test,5382,POS-C035989,O=C(NCc1nc2ncccc2[nH]1)c1csc(C2CCCO2)n1,[M+H]+,91257,91259,330.10192,28,60.0,O=C(NCc1nc2c(cccn2)[nH]1)c1csc(C2CCCO2)n1,4 +pos,test,5383,POS-C036014,O=C(NCc1nnc2cc(C(F)(F)F)ccn12)N1CCOCC1,[M+H]+,41641,41643,330.11723,25,20.0,O=C(NCc1nnc2cc(C(F)(F)F)ccn12)N1CCOCC1,7 +pos,test,5384,POS-C036024,O=C(NCc1nnnn1C1CCCCC1)c1c(F)cccc1F,[M+H]+,95537,95539,322.14739,28,20.0,O=C(NCc1nnnn1C1CCCCC1)c1c(F)cccc1F,4 +pos,test,5385,POS-C036029,O=C(NCc1noc2c1CCCC2)NC1CCCN(Cc2ccc(F)cc2F)C1=O,[M+H]+,317041,317043,419.18892,122,20.0,O=C(NCc1noc2c1CCCC2)NC1CCCN(Cc2c(F)cc(F)cc2)C1=O,7 +pos,test,5386,POS-C036047,O=C(NNC1CC(=O)N(c2ccc(F)c(Cl)c2)C1=O)c1ccncc1,[M+H]+,116952,116954,363.06547,103,20.0,O=C(NNC1CC(=O)N(c2cc(Cl)c(F)cc2)C1=O)c1ccncc1,4 +pos,test,5387,POS-C036048,O=C(NNS(=O)(=O)c1ccccc1)c1cc(-c2ccnnc2)ccc1F,[M+H]+,157922,157924,373.07651,66,20.0,O=C(NNS(=O)(=O)c1ccccc1)c1c(F)ccc(-c2cnncc2)c1,4 +pos,test,5388,POS-C036074,O=C(NOCc1cccnc1)C1CCCc2cn[nH]c21,[M+H]+,510088,510090,273.1346,53,60.0,O=C(NOCc1cnccc1)C1CCCc2c1[nH]nc2,4 +pos,test,5389,POS-C036075,O=C(NOCc1cccnc1)C1CCS(=O)(=O)c2ccccc21,[M+H]+,127660,127662,333.09035,25,20.0,O=C(NOCc1cnccc1)C1CCS(=O)(=O)c2ccccc21,4 +pos,test,5390,POS-C036080,O=C(NS(=O)(=O)CC1CCCCC1)C1CCCC1C(F)F,[M+H]+,78576,78578,324.14395,26,20.0,O=C(NS(=O)(=O)CC1CCCCC1)C1CCCC1C(F)F,4 +pos,test,5391,POS-C036088,O=C(NS(=O)(=O)c1cccc2ncccc12)C1CC1,[M+H]+,38610,38612,277.06414,108,20.0,O=C(NS(=O)(=O)c1c2cccnc2ccc1)C1CC1,4 +pos,test,5392,POS-C036091,O=C(N[C@@H](C(=O)O)c1ccccc1)c1ccccc1,[M+H]+,86459,86461,256.09682,13,20.0,O=C(N[C@@H](C(=O)O)c1ccccc1)c1ccccc1,4 +pos,test,5393,POS-C036105,O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1cc(-c2ccccn2)nc2ccccc12,[M+H]+,362016,362018,398.14992,150,20.0,O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1cc(-c2ccccn2)nc2ccccc12,7 +pos,test,5394,POS-C036106,O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1cc2ccccc2[nH]1,[M+H]+,204109,204111,309.12337,25,60.0,O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1cc2ccccc2[nH]1,4 +pos,test,5395,POS-C036111,O=C(N[C@@H](c1ccccc1)[C@@H](NC(=O)c1ccccn1)c1ccccc1)c1ccccn1,[M+H]+,383689,383691,423.18155,20,20.0,O=C(N[C@@H](c1ccccc1)[C@@H](NC(=O)c1ccccn1)c1ccccc1)c1ccccn1,7 +pos,test,5396,POS-C036122,O=C(N[C@@H]1CC(Cn2cccn2)C[C@H]1O)c1cnc2c(c1)CCCO2,[M+H]+,225753,225755,343.17647,46,20.0,O=C(N[C@@H]1CC(Cn2cccn2)C[C@H]1O)c1cc2c(nc1)OCCC2,4 +pos,test,5397,POS-C036123,O=C(N[C@@H]1CC(Cn2ccnc2)C[C@H]1O)c1cc2c(cn1)CCCC2,[M+H]+,265059,265061,341.1972,37,60.0,O=C(N[C@@H]1CC(Cn2ccnc2)C[C@H]1O)c1ncc2CCCCc2c1,7 +pos,test,5398,POS-C036124,O=C(N[C@@H]1CC(Cn2ccnc2)C[C@H]1O)c1ccc2ccccc2c1,[M+H]+,284820,284822,336.17065,21,30.0,O=C(N[C@@H]1CC(Cn2ccnc2)C[C@H]1O)c1cc2ccccc2cc1,7 +pos,test,5399,POS-C036126,O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)CN(CC(F)(F)F)C1=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1,[M+H]+,385720,385722,567.21376,5,30.0,O=C(N[C@@H]1CC[C@@H](c2c(F)c(F)ccc2)CN(CC(F)(F)F)C1=O)N1CCC(n2c(=O)[nH]c3c2cccn3)CC1,7 +pos,test,5400,POS-C036141,O=C(N[C@H](Cc1ccccc1)C(=O)Nc1nccs1)C1COc2ccccc2O1,[M+H]+,307378,307380,410.1169,50,60.0,O=C(N[C@H](Cc1ccccc1)C(=O)Nc1nccs1)C1COc2ccccc2O1,7 +pos,test,5401,POS-C036152,O=C(N[C@H]1CS[C@@H](C(=O)O)C1)C1CCN(C(=O)N2CCCC2)CC1,[M+H]+,153634,153636,356.16385,56,20.0,O=C(N[C@H]1CS[C@@H](C(=O)O)C1)C1CCN(C(=O)N2CCCC2)CC1,4 +pos,test,5402,POS-C036156,O=C(Nc1[nH]c(=O)ncc1I)c1ccccc1,[M+H]+,504885,504887,341.9734,8,20.0,O=C(Nc1[nH]c(=O)ncc1I)c1ccccc1,7 +pos,test,5403,POS-C036159,O=C(Nc1c(Cl)ccc2nsnc12)c1ccc2c(c1)OCCO2,[M+H]+,81029,81031,348.02042,78,20.0,O=C(Nc1c(Cl)ccc2nsnc12)c1ccc2c(c1)OCCO2,7 +pos,test,5404,POS-C036162,O=C(Nc1c(F)cccc1F)N1CCN(Cc2nnnn2-c2ccc(Cl)cc2)CC1,[M+H]+,244728,244730,434.13022,78,20.0,O=C(Nc1c(F)cccc1F)N1CCN(Cc2nnnn2-c2ccc(Cl)cc2)CC1,6 +pos,test,5405,POS-C036167,O=C(Nc1cc(-c2cccc(Cl)c2)on1)NC1CCC(O)CC1,[M+H]+,462453,462455,336.11095,77,20.0,O=C(Nc1noc(-c2cc(Cl)ccc2)c1)NC1CCC(O)CC1,4 +pos,test,5406,POS-C036178,O=C(Nc1cc(C(=O)N2CCCC2)ccc1N1CCCC1)C1CCCCC1,[M+H]+,345684,345686,370.2489,131,20.0,O=C(Nc1c(N2CCCC2)ccc(C(=O)N2CCCC2)c1)C1CCCCC1,7 +pos,test,5407,POS-C036188,O=C(Nc1cc(C2CCCC2)[nH]n1)c1cc(O)ccc1Cl,[M+H]+,92042,92044,306.10038,39,60.0,O=C(Nc1n[nH]c(C2CCCC2)c1)c1c(Cl)ccc(O)c1,4 +pos,test,5408,POS-C036192,O=C(Nc1cc(Cl)cc2c1[nH]c1cnccc12)c1cccnc1,[M+H]+,156022,156024,323.06941,146,20.0,O=C(Nc1cc(Cl)cc2c1[nH]c1c2ccnc1)c1cnccc1,7 +pos,test,5409,POS-C036204,O=C(Nc1cc(F)cc(F)c1)N1CCN(c2ncccc2F)CC1,[M+H]+,123248,123250,337.12707,150,20.0,O=C(Nc1cc(F)cc(F)c1)N1CCN(c2c(F)cccn2)CC1,4 +pos,test,5410,POS-C036214,O=C(Nc1cc2c3c(c1)CCC(=O)N3CCC2)c1ccccc1Br,[M+H]+,242378,242380,385.05462,8,15.0,O=C(Nc1cc2c3c(c1)CCC(=O)N3CCC2)c1ccccc1Br,4 +pos,test,5411,POS-C036218,O=C(Nc1cc2n(n1)CCCC2)N1CCC(OC2CCOC2)CC1,[M+H]+,195913,195915,335.20777,111,20.0,O=C(Nc1nn2CCCCc2c1)N1CCC(OC2CCOC2)CC1,7 +pos,test,5412,POS-C036231,O=C(Nc1ccc(-c2nc3ccccc3s2)cc1)C1=COCCO1,[M+H]+,200371,200373,339.07979,31,60.0,O=C(Nc1ccc(-c2nc3ccccc3s2)cc1)C1=COCCO1,7 +pos,test,5413,POS-C036235,O=C(Nc1ccc(-c2nn3cnnc3s2)cc1)c1cccs1,[M+H]+,80806,80808,328.03213,29,45.0,O=C(Nc1ccc(-c2nn3cnnc3s2)cc1)c1cccs1,4 +pos,test,5414,POS-C036240,O=C(Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1)c1ccncc1F,[M+H]+,198058,198060,419.07373,13,20.0,O=C(Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1)c1c(F)cncc1,3 +pos,test,5415,POS-C036251,O=C(Nc1ccc(C(=O)N2CCCC2)cc1)Nc1cccc(Cl)c1,[M+H]+,208926,208928,344.11603,22,45.0,O=C(Nc1ccc(C(=O)N2CCCC2)cc1)Nc1cccc(Cl)c1,7 +pos,test,5416,POS-C036256,O=C(Nc1ccc(C(=O)O)cc1)NC1CC1,[M+H]+,13331,13333,221.09207,56,20.0,O=C(Nc1ccc(C(=O)O)cc1)NC1CC1,7 +pos,test,5417,POS-C036267,O=C(Nc1ccc(CC(=O)N2CCCC2)cc1)c1cccc(F)c1,[M+H]+,478982,478984,327.15033,15,20.0,O=C(Nc1ccc(CC(=O)N2CCCC2)cc1)c1cccc(F)c1,7 +pos,test,5418,POS-C036271,O=C(Nc1ccc(CN2CCOCC2)cc1)c1ccc(-c2cccc(Cl)c2)o1,[M+H]+,332314,332316,397.13135,64,20.0,O=C(Nc1ccc(CN2CCOCC2)cc1)c1ccc(-c2cc(Cl)ccc2)o1,4 +pos,test,5419,POS-C036275,O=C(Nc1ccc(Cc2ccncc2)cc1)c1ccccc1O,[M+H]+,241560,241562,305.12845,102,20.0,O=C(Nc1ccc(Cc2ccncc2)cc1)c1ccccc1O,7 +pos,test,5420,POS-C036286,O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCNCC2)c1O)Nc1cccc(F)c1Cl,[M+H]+,166002,166004,463.04044,59,20.0,O=C(Nc1c(O)c(S(=O)(=O)N2CCNCC2)c(Cl)cc1)Nc1c(Cl)c(F)ccc1,4 +pos,test,5421,POS-C036289,O=C(Nc1ccc(Cl)cc1)C1CN(C(=O)c2cccc(-c3ccco3)c2)CC(F)(F)C1,[M+H]+,348336,348338,445.1125,10,20.0,O=C(Nc1ccc(Cl)cc1)C1CN(C(=O)c2cccc(-c3ccco3)c2)CC(F)(F)C1,4 +pos,test,5422,POS-C036292,O=C(Nc1ccc(Cl)cc1)N1CCN(c2cccc3[nH]ccc23)CC1,[M+H]+,478709,478711,355.13201,15,20.0,O=C(Nc1ccc(Cl)cc1)N1CCN(c2c3cc[nH]c3ccc2)CC1,4 +pos,test,5423,POS-C036299,O=C(Nc1ccc(Cl)cc1)Nc1ccccc1SCc1cc(=O)[nH]c(=O)[nH]1,[M+H]+,527498,527500,403.06261,49,60.0,O=C(Nc1ccc(Cl)cc1)Nc1ccccc1SCc1cc(=O)[nH]c(=O)[nH]1,4 +pos,test,5424,POS-C036301,O=C(Nc1ccc(Cl)cc1)c1cc2ccccc2cc1OP(=O)(O)O,[M+H]+,157558,157560,378.02926,6,15.0,O=C(Nc1ccc(Cl)cc1)c1cc2ccccc2cc1OP(=O)(O)O,7 +pos,test,5425,POS-C036306,O=C(Nc1ccc(Cl)cc1Cl)c1cc2n(n1)CCCO2,[M+H]+,36395,36397,312.03011,16,60.0,O=C(Nc1ccc(Cl)cc1Cl)c1cc2n(n1)CCCO2,4 +pos,test,5426,POS-C036311,O=C(Nc1ccc(Cl)nc1)C(Cc1ccccc1)n1cccc1,[M+H]+,203147,203149,326.10547,53,20.0,O=C(Nc1ccc(Cl)nc1)C(Cc1ccccc1)n1cccc1,4 +pos,test,5427,POS-C036313,O=C(Nc1ccc(Cn2ccnc2)cc1)c1cccc(Cn2ccnc2)c1,[M+H]+,307455,307457,358.16624,112,20.0,O=C(Nc1ccc(Cn2ccnc2)cc1)c1cccc(Cn2ccnc2)c1,4 +pos,test,5428,POS-C036318,O=C(Nc1ccc(F)c(F)c1F)NC12CC3CC(CC(C3)C1)C2,[M+H]+,174397,174399,325.15222,27,20.0,O=C(Nc1c(F)c(F)c(F)cc1)NC12CC3CC(CC(C3)C1)C2,4 +pos,test,5429,POS-C036325,O=C(Nc1ccc(F)cc1F)N1CCC(n2cnc3cc(Cl)ccc3c2=O)CC1,[M+H]+,276100,276102,419.10809,13,60.0,O=C(Nc1ccc(F)cc1F)N1CCC(n2cnc3cc(Cl)ccc3c2=O)CC1,4 +pos,test,5430,POS-C036326,O=C(Nc1ccc(F)cc1F)[C@H](NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1,[M+H]+,347560,347562,534.08809,17,20.0,O=C(Nc1c(F)cc(F)cc1)[C@H](NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1,7 +pos,test,5431,POS-C036331,O=C(Nc1ccc(I)cn1)c1cccnc1,[M+H]+,20146,20148,325.97849,29,45.0,O=C(Nc1ccc(I)cn1)c1cccnc1,7 +pos,test,5432,POS-C036340,O=C(Nc1ccc(N2CCN(c3ccccc3)C2=O)nc1)c1cc(F)cc(F)c1,[M+H]+,303399,303401,395.13141,6,45.0,O=C(Nc1ccc(N2CCN(c3ccccc3)C2=O)nc1)c1cc(F)cc(F)c1,3 +pos,test,5433,POS-C036355,O=C(Nc1ccc(OC(F)F)cc1)NC1CC(=O)N(c2ccc3c(c2)OCCO3)C1,[M+H]+,279496,279498,420.13655,14,30.0,O=C(Nc1ccc(OC(F)F)cc1)NC1CC(=O)N(c2ccc3c(c2)OCCO3)C1,7 +pos,test,5434,POS-C036357,O=C(Nc1ccc(OC(F)F)cc1F)c1cccc(Nc2ncccn2)c1,[M+H]+,198985,198987,375.10634,88,20.0,O=C(Nc1c(F)cc(OC(F)F)cc1)c1cc(Nc2ncccn2)ccc1,7 +pos,test,5435,POS-C036361,O=C(Nc1ccc(OCC2CCCO2)cc1)c1cccs1,[M+H]+,132661,132663,304.10019,23,30.0,O=C(Nc1ccc(OCC2CCCO2)cc1)c1cccs1,7 +pos,test,5436,POS-C036364,O=C(Nc1ccc(Oc2ccc(F)cc2)nc1)N1CCN2CCOCC2C1,[M+H]+,255458,255460,373.16704,60,20.0,O=C(Nc1cnc(Oc2ccc(F)cc2)cc1)N1CCN2CCOCC2C1,7 +pos,test,5437,POS-C036377,O=C(Nc1ccc(SCc2ccccc2F)nn1)c1ccco1,[M+H]+,117381,117383,330.0707,48,20.0,O=C(Nc1ccc(SCc2ccccc2F)nn1)c1ccco1,7 +pos,test,5438,POS-C036382,O=C(Nc1ccc2[nH]nc(-c3ccncc3)c2c1)[C@@H]1CCN(CC(=O)N2CCN(c3ccc(-c4ncccn4)cc3)CC2)C1,[M+H]+,412443,412445,588.283,91,20.0,O=C(Nc1cc2c(cc1)[nH]nc2-c1ccncc1)[C@@H]1CCN(CC(=O)N2CCN(c3ccc(-c4ncccn4)cc3)CC2)C1,4 +pos,test,5439,POS-C036384,O=C(Nc1ccc2[nH]ncc2c1)C1CCn2c(cnc2C2CCCCC2)C1,[M+H]+,320456,320458,364.21319,41,20.0,O=C(Nc1cc2c(cc1)[nH]nc2)C1CCn2c(cnc2C2CCCCC2)C1,4 +pos,test,5440,POS-C036398,O=C(Nc1ccc2c(c1)CN(C(=O)c1ccco1)CC2)C1CC1,[M+H]+,210403,210405,311.13902,32,45.0,O=C(Nc1ccc2c(c1)CN(C(=O)c1ccco1)CC2)C1CC1,7 +pos,test,5441,POS-C036400,O=C(Nc1ccc2c(c1)COC2)c1coc(C2CCOCC2)n1,[M+H]+,171608,171610,315.13393,62,20.0,O=C(Nc1cc2c(cc1)COC2)c1coc(C2CCOCC2)n1,4 +pos,test,5442,POS-C036410,O=C(Nc1ccc2c(c1)OCCO2)Nc1cccc2ccccc12,[M+H]+,241728,241730,321.12337,14,30.0,O=C(Nc1ccc2c(c1)OCCO2)Nc1cccc2ccccc12,7 +pos,test,5443,POS-C036414,O=C(Nc1ccc2c(c1)OCCO2)c1cccn(Cc2c(F)cccc2Cl)c1=O,[M+H]+,303270,303272,415.08554,11,30.0,O=C(Nc1ccc2c(c1)OCCO2)c1cccn(Cc2c(F)cccc2Cl)c1=O,4 +pos,test,5444,POS-C036417,O=C(Nc1ccc2c(c1)OCO2)N1CC(c2nc(C3CC3)no2)C1,[M+H]+,128532,128534,329.12443,22,20.0,O=C(Nc1ccc2c(c1)OCO2)N1CC(c2nc(C3CC3)no2)C1,7 +pos,test,5445,POS-C036420,O=C(Nc1ccc2c(c1)OCO2)N1CCOC(c2ccccc2)C1,[M+H]+,210974,210976,327.13393,20,20.0,O=C(Nc1ccc2c(c1)OCO2)N1CCOC(c2ccccc2)C1,4 +pos,test,5446,POS-C036430,O=C(Nc1ccc2n[nH]nc2c1)C1CC(=O)N(C2CCCC2)C1,[M+H]+,139963,139965,314.16115,20,60.0,O=C(Nc1cc2n[nH]nc2cc1)C1CC(=O)N(C2CCCC2)C1,4 +pos,test,5447,POS-C036432,O=C(Nc1ccc2nc(-c3ccccc3)oc2c1)c1ccccc1,[M+H]+,537108,537110,315.1128,10,20.0,O=C(Nc1ccc2nc(-c3ccccc3)oc2c1)c1ccccc1,5 +pos,test,5448,POS-C036437,O=C(Nc1ccc2ncn(C3CC3)c(=O)c2c1)c1cccnc1,[M+H]+,159994,159996,307.11895,75,20.0,O=C(Nc1ccc2ncn(C3CC3)c(=O)c2c1)c1cccnc1,7 +pos,test,5449,POS-C036447,O=C(Nc1cccc(-c2ccn[nH]2)c1)c1ncnc2c1CCCC2,[M+H]+,528826,528828,320.15059,29,20.0,O=C(Nc1cccc(-c2ccn[nH]2)c1)c1ncnc2c1CCCC2,7 +pos,test,5450,POS-C036457,O=C(Nc1cccc(C(=O)N2CCCC2)c1)c1ccco1,[M+H]+,127109,127111,285.12337,10,20.0,O=C(Nc1cccc(C(=O)N2CCCC2)c1)c1ccco1,7 +pos,test,5451,POS-C036459,O=C(Nc1cccc(C(=O)N2CCCCC2)c1)c1ccncc1,[M+H]+,473881,473883,310.155,19,20.0,O=C(Nc1cccc(C(=O)N2CCCCC2)c1)c1ccncc1,7 +pos,test,5452,POS-C036460,O=C(Nc1cccc(C(=O)N2CCC[C@@H](CN3CCOCC3)C2)c1)c1ccc2nc[nH]c2c1,[M+H]+,379631,379633,448.23432,48,20.0,O=C(Nc1cccc(C(=O)N2CCC[C@@H](CN3CCOCC3)C2)c1)c1cc2c(cc1)nc[nH]2,4 +pos,test,5453,POS-C036471,O=C(Nc1cccc(Cl)c1)C1C2CCCCC21,[M+H]+,509896,509898,250.09932,18,30.0,O=C(Nc1cc(Cl)ccc1)C1C2CCCCC21,4 +pos,test,5454,POS-C036480,O=C(Nc1cccc(Cl)c1N1CCCC1)c1cccnc1Cl,[M+H]+,516202,516204,336.06649,19,20.0,O=C(Nc1cccc(Cl)c1N1CCCC1)c1cccnc1Cl,7 +pos,test,5455,POS-C036484,O=C(Nc1cccc(Cn2cncn2)c1)N1CCCC(N2CCCC2)C1,[M+H]+,269438,269440,355.22409,24,30.0,O=C(Nc1cccc(Cn2cncn2)c1)N1CCCC(N2CCCC2)C1,7 +pos,test,5456,POS-C036490,O=C(Nc1cccc(N2CCCC2=O)c1)c1ccc(C(F)(F)F)cc1,[M+H]+,201651,201653,349.11584,123,20.0,O=C(Nc1cccc(N2CCCC2=O)c1)c1ccc(C(F)(F)F)cc1,7 +pos,test,5457,POS-C036498,O=C(Nc1cccc(NCc2ccncc2)c1)c1ccccc1Cl,[M+H]+,240908,240910,338.10547,80,20.0,O=C(Nc1cccc(NCc2ccncc2)c1)c1ccccc1Cl,15 +pos,test,5458,POS-C036518,O=C(Nc1cccc2ncccc12)c1ccc(Br)o1,[M+H]+,80363,80365,316.99202,51,60.0,O=C(Nc1cccc2ncccc12)c1ccc(Br)o1,7 +pos,test,5459,POS-C036524,O=C(Nc1ccccc1)C(O)C(O)C(=O)Nc1ccccc1,[M+H]+,127620,127622,301.11828,33,20.0,O=C(Nc1ccccc1)C(O)C(O)C(=O)Nc1ccccc1,4 +pos,test,5460,POS-C036526,O=C(Nc1ccccc1)C1CCN(S(=O)(=O)c2cccc(F)c2F)CC1,[M+H]+,209243,209245,381.1079,142,20.0,O=C(Nc1ccccc1)C1CCN(S(=O)(=O)c2cccc(F)c2F)CC1,4 +pos,test,5461,POS-C036529,O=C(Nc1ccccc1)N1CCCN(C2CCSCC2)CC1,[M+H]+,194844,194846,320.17911,52,20.0,O=C(Nc1ccccc1)N1CCCN(C2CCSCC2)CC1,4 +pos,test,5462,POS-C036551,O=C(Nc1ccccc1)c1ccccc1O,[M+H]+,37411,37413,214.08625,3,30.0,O=C(Nc1ccccc1)c1ccccc1O,4 +pos,test,5463,POS-C036557,O=C(Nc1ccccc1-c1cn2c(n1)SCC2)c1ccco1,[M+H]+,119379,119381,312.08012,13,45.0,O=C(Nc1ccccc1-c1cn2c(n1)SCC2)c1ccco1,7 +pos,test,5464,POS-C036583,O=C(Nc1ccccc1COC(=O)c1ccco1)c1ccco1,[M+H]+,158363,158365,312.08665,19,30.0,O=C(Nc1ccccc1COC(=O)c1ccco1)c1ccco1,4 +pos,test,5465,POS-C036603,O=C(Nc1ccccc1N1CCCCC1)c1cc2ccccc2o1,[M+H]+,282419,282421,321.15975,10,20.0,O=C(Nc1ccccc1N1CCCCC1)c1cc2ccccc2o1,4 +pos,test,5466,POS-C036612,O=C(Nc1ccccc1OCC1CCCO1)NC1CCCCC1,[M+H]+,477197,477199,319.20162,52,60.0,O=C(Nc1ccccc1OCC1CCCO1)NC1CCCCC1,4 +pos,test,5467,POS-C036618,O=C(Nc1cccn(CC(F)(F)F)c1=O)N1CCOC(Cc2ccccc2)C1,[M+H]+,251738,251740,396.15295,24,20.0,O=C(Nc1cccn(CC(F)(F)F)c1=O)N1CCOC(Cc2ccccc2)C1,4 +pos,test,5468,POS-C036624,O=C(Nc1cccn2ncnc12)c1ccccc1C(F)(F)F,[M+H]+,455777,455779,307.08012,11,20.0,O=C(Nc1cccn2ncnc12)c1ccccc1C(F)(F)F,7 +pos,test,5469,POS-C036631,O=C(Nc1cccnc1)c1cc(C(=O)c2c(F)cccc2Br)c[nH]1,[M+H]+,155835,155837,388.00914,11,20.0,O=C(Nc1cnccc1)c1cc(C(=O)c2c(F)cccc2Br)c[nH]1,14 +pos,test,5470,POS-C036643,O=C(Nc1cccs1)N(Cc1cnc2ccccn12)C1CC1,[M+H]+,128755,128757,313.11176,11,60.0,O=C(Nc1cccs1)N(Cc1cnc2ccccn12)C1CC1,12 +pos,test,5471,POS-C036647,O=C(Nc1cccs1)N1CCn2cccc2C1c1ccncc1,[M+H]+,165459,165461,325.11176,34,20.0,O=C(Nc1cccs1)N1CCn2cccc2C1c1ccncc1,4 +pos,test,5472,POS-C036648,O=C(Nc1ccn(-c2ncccc2Cl)n1)C1CCCN1C(=O)c1ccncc1,[M+H]+,243039,243041,397.11743,31,20.0,O=C(Nc1nn(-c2ncccc2Cl)cc1)C1CCCN1C(=O)c1ccncc1,4 +pos,test,5473,POS-C036652,O=C(Nc1ccn(CC(=O)N2CCOCC2)n1)c1ccccc1CCC(F)(F)F,[M+H]+,255139,255141,411.16385,15,45.0,O=C(Nc1nn(CC(=O)N2CCOCC2)cc1)c1ccccc1CCC(F)(F)F,7 +pos,test,5474,POS-C036655,O=C(Nc1ccn(Cc2ccc(Cl)cc2)n1)c1cccc(F)c1,[M+H]+,157232,157234,330.08039,42,20.0,O=C(Nc1ccn(Cc2ccc(Cl)cc2)n1)c1cccc(F)c1,7 +pos,test,5475,POS-C036661,O=C(Nc1ccnc(N2CCCCC2)c1)N1CCCC1,[M+H]+,110924,110926,275.18664,74,20.0,O=C(Nc1cc(N2CCCCC2)ncc1)N1CCCC1,7 +pos,test,5476,POS-C036672,O=C(Nc1ccncc1)N1CCCCC1c1ccccc1,[M+H]+,175235,175237,282.16009,64,60.0,O=C(Nc1ccncc1)N1CCCCC1c1ccccc1,7 +pos,test,5477,POS-C036673,O=C(Nc1ccncc1)[C@H]1C[C@H]1C(=O)O,[M+H]+,595,597,207.07642,25,30.0,O=C(Nc1ccncc1)[C@H]1C[C@H]1C(=O)O,7 +pos,test,5478,POS-C036678,O=C(Nc1ccncc1)c1cnn(-c2ccccc2F)c1C(F)(F)F,[M+H]+,460629,460631,351.08635,9,20.0,O=C(Nc1ccncc1)c1c(C(F)(F)F)n(-c2ccccc2F)nc1,7 +pos,test,5479,POS-C036680,O=C(Nc1ccnn1-c1ccc(F)cc1)NC1CC(C(=O)O)C1,[M+H]+,90173,90175,319.12009,15,20.0,O=C(Nc1ccnn1-c1ccc(F)cc1)NC1CC(C(=O)O)C1,4 +pos,test,5480,POS-C036684,O=C(Nc1cn[nH]c1-c1ccccn1)c1ccn(-c2ccc(Br)cc2)n1,[M+H]+,198637,198639,409.0407,150,20.0,O=C(Nc1c(-c2ccccn2)[nH]nc1)c1nn(-c2ccc(Br)cc2)cc1,7 +pos,test,5481,POS-C036696,O=C(Nc1cnc(-c2ccncc2F)c(-c2cccnc2)n1)C1CC1,[M+H]+,200185,200187,336.12551,49,20.0,O=C(Nc1cnc(-c2c(F)cncc2)c(-c2cnccc2)n1)C1CC1,7 +pos,test,5482,POS-C036698,O=C(Nc1cnc(N2CCCC2)nc1)c1cc(F)cc(F)c1,[M+H]+,512791,512793,305.12084,142,20.0,O=C(Nc1cnc(N2CCCC2)nc1)c1cc(F)cc(F)c1,5 +pos,test,5483,POS-C036704,O=C(Nc1cnc2c(c1)CCCC2)N1CCC(F)(F)C(CO)C1,[M+H]+,144923,144925,326.16746,31,20.0,O=C(Nc1cc2c(CCCC2)nc1)N1CCC(F)(F)C(CO)C1,7 +pos,test,5484,POS-C036706,O=C(Nc1cnc2c(c1)COCC2)c1cccc(C2CCOC2)c1,[M+H]+,252540,252542,325.15467,6,20.0,O=C(Nc1cc2c(CCOC2)nc1)c1cccc(C2CCOC2)c1,7 +pos,test,5485,POS-C036722,O=C(Nc1cnn(CC2CC2)c1)N1CC(O)C2(CC2)C1,[M+H]+,75711,75713,277.1659,64,20.0,O=C(Nc1cn(CC2CC2)nc1)N1CC(O)C2(CC2)C1,4 +pos,test,5486,POS-C036728,O=C(Nc1cnn(CC2CCCO2)c1)c1cn(-c2ccccc2)nn1,[M+H]+,173327,173329,339.1564,89,60.0,O=C(Nc1cn(CC2CCCO2)nc1)c1cn(-c2ccccc2)nn1,7 +pos,test,5487,POS-C036732,O=C(Nc1cnn(CCN2CCOCC2)c1)c1cc(C2CC2)on1,[M+H]+,146772,146774,332.17172,21,20.0,O=C(Nc1cn(CCN2CCOCC2)nc1)c1noc(C2CC2)c1,7 +pos,test,5488,POS-C036734,O=C(Nc1cnn(Cc2ccc(Cl)c(Cl)c2)c1)C1CCCO1,[M+H]+,89110,89112,340.06141,50,20.0,O=C(Nc1cnn(Cc2ccc(Cl)c(Cl)c2)c1)C1CCCO1,7 +pos,test,5489,POS-C036739,O=C(Nc1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12)N1CC[C@H](O)C1,[M+H]+,312465,312467,429.18451,5,20.0,O=C(Nc1c2nc(N3CCC[C@@H]3c3c(F)ccc(F)c3)ccn2nc1)N1CC[C@H](O)C1,28 +pos,test,5490,POS-C036753,O=C(Nc1nc(-c2ccc3c(c2)OCCO3)cs1)C1CC1,[M+H]+,88009,88011,303.07979,56,20.0,O=C(Nc1nc(-c2ccc3c(c2)OCCO3)cs1)C1CC1,7 +pos,test,5491,POS-C036762,O=C(Nc1nc(C2CC2)cs1)NC1CCN(c2nccs2)CC1,[M+H]+,104378,104380,350.11038,59,20.0,O=C(Nc1nc(C2CC2)cs1)NC1CCN(c2nccs2)CC1,4 +pos,test,5492,POS-C036771,O=C(Nc1nc(Cc2ccc(F)cc2)no1)N1CCCC1,[M+H]+,63814,63816,291.12518,80,20.0,O=C(Nc1nc(Cc2ccc(F)cc2)no1)N1CCCC1,7 +pos,test,5493,POS-C036789,O=C(Nc1nc2ccc3scnc3c2s1)c1ccc2ccccc2c1,[M+H]+,477525,477527,362.04163,40,30.0,O=C(Nc1nc2c(s1)c1c(cc2)scn1)c1cc2ccccc2cc1,3 +pos,test,5494,POS-C036798,O=C(Nc1nc2ccccc2s1)c1ccccc1C(F)(F)F,[M+H]+,460559,460561,323.04604,23,20.0,O=C(Nc1nc2ccccc2s1)c1ccccc1C(F)(F)F,4 +pos,test,5495,POS-C036800,O=C(Nc1ncc(-c2cc(C(F)F)nn2-c2c(Cl)cccc2Cl)s1)C1CC1,[M+H]+,156340,156342,429.01497,8,30.0,O=C(Nc1ncc(-c2cc(C(F)F)nn2-c2c(Cl)cccc2Cl)s1)C1CC1,4 +pos,test,5496,POS-C036803,O=C(Nc1ncc(Cc2cccc(F)c2)s1)N1CCOCC1,[M+H]+,513322,513324,322.102,9,20.0,O=C(Nc1ncc(Cc2cc(F)ccc2)s1)N1CCOCC1,7 +pos,test,5497,POS-C036807,O=C(Nc1ncc(Oc2ccccc2)cn1)C1CCCCO1,[M+H]+,130949,130951,300.13427,17,30.0,O=C(Nc1ncc(Oc2ccccc2)cn1)C1CCCCO1,7 +pos,test,5498,POS-C036812,O=C(Nc1nccs1)C1C2CC3C(OC(=O)C31)C2Br,[M+H]+,449045,449047,342.97465,36,20.0,O=C(Nc1nccs1)C1C2CC3C(OC(=O)C31)C2Br,4 +pos,test,5499,POS-C036822,O=C(Nc1nccs1)c1sc2cc(Cl)ccc2c1Cl,[M+H]+,34266,34268,328.93714,31,20.0,O=C(Nc1nccs1)c1sc2cc(Cl)ccc2c1Cl,7 +pos,test,5500,POS-C036825,O=C(Nc1nn(-c2ccc(F)cc2)c2c1CCC2)C1CCOCC1,[M+H]+,216701,216703,330.16123,66,60.0,O=C(Nc1nn(-c2ccc(F)cc2)c2c1CCC2)C1CCOCC1,7 +pos,test,5501,POS-C036831,O=C(Nc1nnc(C(F)(F)F)s1)N1CCC(CO)CC1,[M+H]+,3151,3153,311.07841,26,20.0,O=C(Nc1nnc(C(F)(F)F)s1)N1CCC(CO)CC1,4 +pos,test,5502,POS-C036832,O=C(Nc1nnc(C2CCCCC2)s1)c1ccc(Cl)cc1,[M+H]+,92230,92232,322.07754,8,60.0,O=C(Nc1nnc(C2CCCCC2)s1)c1ccc(Cl)cc1,4 +pos,test,5503,POS-C036863,O=C(O)C(=O)Nc1sc2c(c1C(=O)O)CCNC2,[M+H]+,666,668,271.03832,20,30.0,O=C(O)C(=O)Nc1c(C(=O)O)c2c(CNCC2)s1,14 +pos,test,5504,POS-C036873,O=C(O)C(Cc1ccccc1)Nc1ncnc2ccccc12,[M+H]+,162146,162148,294.1237,150,20.0,O=C(O)C(Cc1ccccc1)Nc1ncnc2ccccc12,5 +pos,test,5505,POS-C036874,O=C(O)C(Cc1cnc[nH]1)N1C(=O)c2ccccc2C1=O,[M+H]+,56785,56787,286.08223,16,20.0,O=C(O)C(Cc1cnc[nH]1)N1C(=O)c2ccccc2C1=O,7 +pos,test,5506,POS-C036876,O=C(O)C(NCc1ccccc1)c1c[nH]c2ccccc12,[M+H]+,164481,164483,281.12845,51,15.0,O=C(O)C(NCc1ccccc1)c1c[nH]c2ccccc12,4 +pos,test,5507,POS-C036885,O=C(O)C(c1ccccc1F)N1CCCC(n2cncn2)C1,[M+H]+,95842,95844,305.14083,26,30.0,O=C(O)C(c1ccccc1F)N1CCCC(n2cncn2)C1,7 +pos,test,5508,POS-C036890,O=C(O)C1(C(=O)N2CCOC(c3cccc(OC(F)F)c3)C2)CC1,[M+H]+,130196,130198,342.11476,81,20.0,O=C(O)C1(C(=O)N2CCOC(c3cc(OC(F)F)ccc3)C2)CC1,4 +pos,test,5509,POS-C036906,O=C(O)C1(c2nccc3ccccc23)CC1,[M+H]+,37358,37360,214.08625,150,20.0,O=C(O)C1(c2nccc3ccccc23)CC1,7 +pos,test,5510,POS-C036910,O=C(O)C12CCCN1CCC2,[M+H]+,435965,435967,156.1019,21,45.0,O=C(O)C12CCCN1CCC2,7 +pos,test,5511,POS-C036925,O=C(O)C1C=CC(NS(=O)(=O)c2ccc3c(c2)OCCO3)C1,[M+H]+,65013,65015,326.06928,63,20.0,O=C(O)C1C=CC(NS(=O)(=O)c2cc3c(cc2)OCCO3)C1,4 +pos,test,5512,POS-C036926,O=C(O)C1CC(=O)N(C2CCCC2)C1,[M+H]+,447159,447161,198.11247,26,20.0,O=C(O)C1CC(=O)N(C2CCCC2)C1,8 +pos,test,5513,POS-C036940,O=C(O)C1CC(=O)N(c2ccc(F)cc2F)C1,[M+H]+,20660,20662,242.06233,13,20.0,O=C(O)C1CC(=O)N(c2c(F)cc(F)cc2)C1,7 +pos,test,5514,POS-C036955,O=C(O)C1CC1C(=O)Nc1ccc2ncccc2c1,[M+H]+,453532,453534,257.09207,88,45.0,O=C(O)C1CC1C(=O)Nc1cc2c(cc1)nccc2,7 +pos,test,5515,POS-C036959,O=C(O)C1CC2CCCCC2N1C(=O)c1cscn1,[M+H]+,451916,451918,281.09544,18,20.0,O=C(O)C1CC2CCCCC2N1C(=O)c1cscn1,7 +pos,test,5516,POS-C036967,O=C(O)C1CCC(=O)N(c2cccc(F)c2)C1,[M+H]+,23863,23865,238.0874,43,20.0,O=C(O)C1CCC(=O)N(c2cc(F)ccc2)C1,7 +pos,test,5517,POS-C036983,O=C(O)C1CCCC(C(=O)NCC2(CO)CC2)C1,[M+H]+,52558,52560,256.15433,25,15.0,O=C(O)C1CCCC(C(=O)NCC2(CO)CC2)C1,4 +pos,test,5518,POS-C036991,O=C(O)C1CCCCC1c1nc2ccccc2[nH]1,[M+H]+,66365,66367,245.12845,39,60.0,O=C(O)C1CCCCC1c1nc2ccccc2[nH]1,7 +pos,test,5519,POS-C036993,O=C(O)C1CCCCCN1,[M+H]+,501278,501280,144.1019,16,20.0,O=C(O)C1CCCCCN1,7 +pos,test,5520,POS-C037019,O=C(O)C1CCCN(C(=O)c2ccc(-c3ccccc3Cl)o2)C1,[M+H]+,163724,163726,334.08406,23,30.0,O=C(O)C1CCCN(C(=O)c2ccc(-c3ccccc3Cl)o2)C1,4 +pos,test,5521,POS-C037020,O=C(O)C1CCCN(C(=O)c2ccc(Cl)cc2)C1,[M+H]+,41365,41367,268.0735,150,20.0,O=C(O)C1CCCN(C(=O)c2ccc(Cl)cc2)C1,7 +pos,test,5522,POS-C037041,O=C(O)C1CCCN(c2ncccc2Cl)C1,[M+H]+,14062,14064,241.07383,20,30.0,O=C(O)C1CCCN(c2c(Cl)cccn2)C1,7 +pos,test,5523,POS-C037050,O=C(O)C1CCCN1C(=O)c1ccc(-c2cncnc2)cc1,[M+H]+,124310,124312,298.11862,106,20.0,O=C(O)C1CCCN1C(=O)c1ccc(-c2cncnc2)cc1,4 +pos,test,5524,POS-C037060,O=C(O)C1CCCN1S(=O)(=O)c1ccc(F)cc1,[M+H]+,12898,12900,274.05438,37,20.0,O=C(O)C1CCCN1S(=O)(=O)c1ccc(F)cc1,4 +pos,test,5525,POS-C037062,O=C(O)C1CCCN1S(=O)(=O)c1ccccc1F,[M+H]+,12902,12904,274.05438,87,30.0,O=C(O)C1CCCN1S(=O)(=O)c1ccccc1F,4 +pos,test,5526,POS-C037079,O=C(O)C1CCN(C(=O)N2CCCC2)CC1,[M+H]+,448450,448452,227.13902,22,20.0,O=C(O)C1CCN(C(=O)N2CCCC2)CC1,7 +pos,test,5527,POS-C037087,O=C(O)C1CCN(C(=O)c2ccc(NC(=O)C3CCCOC3)cc2)CC1,[M+H]+,264491,264493,361.1758,29,20.0,O=C(O)C1CCN(C(=O)c2ccc(NC(=O)C3CCCOC3)cc2)CC1,7 +pos,test,5528,POS-C037088,O=C(O)C1CCN(C(=O)c2ccc(Oc3ccccc3)o2)CC1,[M+H]+,523437,523439,316.11795,31,60.0,O=C(O)C1CCN(C(=O)c2ccc(Oc3ccccc3)o2)CC1,4 +pos,test,5529,POS-C037102,O=C(O)C1CCN(c2ccccc2Cl)C1,[M+H]+,12636,12638,226.06293,119,45.0,O=C(O)C1CCN(c2ccccc2Cl)C1,7 +pos,test,5530,POS-C037111,O=C(O)C1CCN1S(=O)(=O)c1ccccc1,[M+H]+,2255,2257,242.04815,13,60.0,O=C(O)C1CCN1S(=O)(=O)c1ccccc1,4 +pos,test,5531,POS-C037112,O=C(O)C1CCNC1c1ccccc1,[M+H]+,14711,14713,192.1019,70,20.0,O=C(O)C1CCNC1c1ccccc1,7 +pos,test,5532,POS-C037114,O=C(O)C1CCNc2ccccc21,[M+H]+,1713,1715,178.08625,49,30.0,O=C(O)C1CCNc2ccccc21,7 +pos,test,5533,POS-C037128,O=C(O)C1CN(C(=O)OCc2ccccc2)CCN1,[M+H]+,45709,45711,265.11828,13,60.0,O=C(O)C1CN(C(=O)OCc2ccccc2)CCN1,7 +pos,test,5534,POS-C037130,O=C(O)C1CN(CC(F)F)C1,[M+H]+,430954,430956,166.06741,34,30.0,O=C(O)C1CN(CC(F)F)C1,7 +pos,test,5535,POS-C037132,O=C(O)C1CN(S(=O)(=O)c2c[nH]c3ncccc23)CCC1(F)F,[M+H]+,451260,451262,346.06676,85,20.0,O=C(O)C1CN(S(=O)(=O)c2c[nH]c3c2cccn3)CCC1(F)F,4 +pos,test,5536,POS-C037136,O=C(O)C1CNc2ccc(F)cc2C1,[M+H]+,220,222,196.07683,150,20.0,O=C(O)C1CNc2c(cc(F)cc2)C1,7 +pos,test,5537,POS-C037138,O=C(O)C1COCCN1C(=O)CCc1cccnc1,[M+H]+,45599,45601,265.11828,44,60.0,O=C(O)C1COCCN1C(=O)CCc1cnccc1,4 +pos,test,5538,POS-C037144,O=C(O)C1CSc2cnnn2C1,[M+H]+,500995,500997,186.03317,50,60.0,O=C(O)C1CSc2cnnn2C1,7 +pos,test,5539,POS-C037163,O=C(O)CC(NC(=O)c1ccc2cc[nH]c2c1)c1cccs1,[M+H]+,121095,121097,315.07979,37,60.0,O=C(O)CC(NC(=O)c1ccc2cc[nH]c2c1)c1cccs1,4 +pos,test,5540,POS-C037165,O=C(O)CC(NS(=O)(=O)c1cccnc1)c1cccc(Cl)c1,[M+H]+,58958,58960,341.03573,34,60.0,O=C(O)CC(NS(=O)(=O)c1cnccc1)c1cc(Cl)ccc1,7 +pos,test,5541,POS-C037168,O=C(O)CC1(CC(=O)Nc2ccc(C(F)(F)F)cc2)CCCC1,[M+H]+,134134,134136,330.13115,31,20.0,O=C(O)CC1(CC(=O)Nc2ccc(C(F)(F)F)cc2)CCCC1,4 +pos,test,5542,POS-C037170,O=C(O)CC1(Cn2cnnn2)CCCCC1,[M+H]+,5369,5371,225.1346,18,60.0,O=C(O)CC1(Cn2cnnn2)CCCCC1,4 +pos,test,5543,POS-C037173,O=C(O)CC1=NN(c2cccc(Cl)c2)C(=O)C1,[M+H]+,20606,20608,253.03745,23,30.0,O=C(O)CC1=NN(c2cc(Cl)ccc2)C(=O)C1,7 +pos,test,5544,POS-C037180,O=C(O)CC1C(=O)Nc2ccccc21,[M+H]+,9851,9853,192.06552,15,20.0,O=C(O)CC1C(=O)Nc2ccccc21,4 +pos,test,5545,POS-C037181,O=C(O)CC1CC(C(=O)c2ccccc2)=C2SCCN2C1=O,[M+H]+,125264,125266,318.07945,14,20.0,O=C(O)CC1CC(C(=O)c2ccccc2)=C2SCCN2C1=O,9 +pos,test,5546,POS-C037182,O=C(O)CC1CCC(=O)N1,[M+H]+,501022,501024,144.06552,13,30.0,O=C(O)CC1CCC(=O)N1,4 +pos,test,5547,POS-C037185,O=C(O)CC1CCC(c2ccc(NC(=O)c3nnc(Nc4ccc(F)c(F)c4)o3)cc2)CC1,[M+H]+,546956,546958,457.16819,3,30.0,O=C(O)CC1CCC(c2ccc(NC(=O)c3nnc(Nc4cc(F)c(F)cc4)o3)cc2)CC1,3 +pos,test,5548,POS-C037188,O=C(O)CC1CCCCC(=O)N1,[M+H]+,501820,501822,172.09682,110,20.0,O=C(O)CC1CCCCC(=O)N1,7 +pos,test,5549,POS-C037194,O=C(O)CC1CCCN(C(=O)c2cc(C3CC3)nc(C(F)(F)F)c2)C1,[M+H]+,174424,174426,357.14205,85,20.0,O=C(O)CC1CCCN(C(=O)c2cc(C3CC3)nc(C(F)(F)F)c2)C1,4 +pos,test,5550,POS-C037200,O=C(O)CC1CCCN1C(=O)c1ccc2cc[nH]c2c1,[M+H]+,513353,513355,273.12337,127,20.0,O=C(O)CC1CCCN1C(=O)c1ccc2cc[nH]c2c1,4 +pos,test,5551,POS-C037203,O=C(O)CC1CCN(C(=O)C2CCC(F)(F)CC2)CC1,[M+H]+,76517,76519,290.15623,117,20.0,O=C(O)CC1CCN(C(=O)C2CCC(F)(F)CC2)CC1,4 +pos,test,5552,POS-C037216,O=C(O)CC1COCCN1C(=O)C1OCCc2ccccc21,[M+H]+,140959,140961,306.1336,26,60.0,O=C(O)CC1COCCN1C(=O)C1OCCc2ccccc21,4 +pos,test,5553,POS-C037228,O=C(O)CCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O,[M+H]+,457395,457397,305.1132,25,20.0,O=C(O)CCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O,4 +pos,test,5554,POS-C037232,O=C(O)CCC(=O)Nc1ccc(OCCC2CCCCC2)cc1,[M+H]+,234339,234341,320.18563,26,30.0,O=C(O)CCC(=O)Nc1ccc(OCCC2CCCCC2)cc1,7 +pos,test,5555,POS-C037235,O=C(O)CCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,[M+H]+,451289,451291,356.03694,45,20.0,O=C(O)CCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,12 +pos,test,5556,POS-C037238,O=C(O)CCC(=O)Nc1ccccc1C(=O)N1CCCCCC1,[M+H]+,187252,187254,319.16523,36,60.0,O=C(O)CCC(=O)Nc1ccccc1C(=O)N1CCCCCC1,4 +pos,test,5557,POS-C037243,O=C(O)CCC1=NS(=O)(=O)c2ccccc2N1,[M+H]+,653,655,255.0434,69,20.0,O=C(O)CCC1=NS(=O)(=O)c2ccccc2N1,4 +pos,test,5558,POS-C037246,O=C(O)CCC1CCCN(C(=O)CC(F)(F)F)C1,[M+H]+,17250,17252,268.1155,104,20.0,O=C(O)CCC1CCCN(C(=O)CC(F)(F)F)C1,4 +pos,test,5559,POS-C037247,O=C(O)CCC1CCCN(C(=O)CCc2cccnc2)C1,[M+H]+,148241,148243,291.17032,40,60.0,O=C(O)CCC1CCCN(C(=O)CCc2cnccc2)C1,7 +pos,test,5560,POS-C037260,O=C(O)CCCC(=O)Nc1ccc(CN2CCOCC2)cc1,[M+H]+,148651,148653,307.16523,51,20.0,O=C(O)CCCC(=O)Nc1ccc(CN2CCOCC2)cc1,4 +pos,test,5561,POS-C037261,O=C(O)CCCC(=O)Nc1ccccc1C(=O)N1CCOCC1,[M+H]+,143102,143104,321.1445,16,60.0,O=C(O)CCCC(=O)Nc1ccccc1C(=O)N1CCOCC1,4 +pos,test,5562,POS-C037265,O=C(O)CCCCCCCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O,[M+H]+,490674,490676,431.18128,56,20.0,O=C(O)CCCCCCCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O,4 +pos,test,5563,POS-C037280,O=C(O)CCCNC(=O)c1ccc2c(c1)CCC(=O)N2,[M+H]+,66656,66658,277.11828,121,20.0,O=C(O)CCCNC(=O)c1cc2c(cc1)NC(=O)CC2,4 +pos,test,5564,POS-C037287,O=C(O)CCN(CC1CCCO1)C(=O)C1CCCOC1,[M+H]+,78987,78989,286.1649,56,20.0,O=C(O)CCN(CC1CCCO1)C(=O)C1CCCOC1,4 +pos,test,5565,POS-C037292,O=C(O)CCN(Cc1ccccc1)C(=O)C1CCOCC1,[M+H]+,147348,147350,292.15433,39,20.0,O=C(O)CCN(Cc1ccccc1)C(=O)C1CCOCC1,4 +pos,test,5566,POS-C037294,O=C(O)CCN1C(=O)CCc2cc(F)ccc21,[M+H]+,23910,23912,238.0874,19,15.0,O=C(O)CCN1C(=O)CCc2c1ccc(F)c2,15 +pos,test,5567,POS-C037298,O=C(O)CCN1CCCC1=O,[M+H]+,431575,431577,158.08117,86,60.0,O=C(O)CCN1CCCC1=O,4 +pos,test,5568,POS-C037309,O=C(O)CCNC(=O)c1cccc(-n2ccnc2)c1,[M+H]+,40375,40377,260.10297,22,20.0,O=C(O)CCNC(=O)c1cc(-n2ccnc2)ccc1,4 +pos,test,5569,POS-C037313,O=C(O)CCNc1cc(N2CCc3ccccc3CC2)nc(-c2cccnc2)n1,[M+H]+,336543,336545,390.19245,51,60.0,O=C(O)CCNc1cc(N2CCc3ccccc3CC2)nc(-c2cnccc2)n1,4 +pos,test,5570,POS-C037319,O=C(O)CC[C@H](NC(=O)Cn1nnc2ccccc2c1=O)C(=O)O,[M+H]+,509633,509635,335.09861,67,30.0,O=C(O)CC[C@H](NC(=O)Cn1nnc2ccccc2c1=O)C(=O)O,4 +pos,test,5571,POS-C037321,O=C(O)CCc1ccc(=O)[nH]c1,[M+H]+,439148,439150,168.06552,42,45.0,O=C(O)CCc1c[nH]c(=O)cc1,7 +pos,test,5572,POS-C037327,O=C(O)CCc1cnc2ccccc2c1,[M+H]+,23008,23010,202.08625,141,20.0,O=C(O)CCc1cc2ccccc2nc1,7 +pos,test,5573,POS-C037328,O=C(O)CCc1cncc(F)c1,[M+H]+,502337,502339,170.06118,39,45.0,O=C(O)CCc1cc(F)cnc1,7 +pos,test,5574,POS-C037339,O=C(O)CCc1nc2ccccc2[nH]1,[M+H]+,400,402,191.0815,29,60.0,O=C(O)CCc1nc2ccccc2[nH]1,12 +pos,test,5575,POS-C037347,O=C(O)CCn1cc(Cl)cn1,[M+H]+,430066,430068,175.02688,14,20.0,O=C(O)CCn1cc(Cl)cn1,4 +pos,test,5576,POS-C037354,O=C(O)CCn1cnc2ccccc21,[M+H]+,338,340,191.0815,37,45.0,O=C(O)CCn1cnc2ccccc21,7 +pos,test,5577,POS-C037360,O=C(O)CCn1ncc(=O)c2ccccc21,[M+H]+,10795,10797,219.07642,45,20.0,O=C(O)CCn1ncc(=O)c2ccccc21,7 +pos,test,5578,POS-C037377,O=C(O)CN1C(=O)NC2(CCN(Cc3ccccc3)CC2)C1=O,[M+H]+,139196,139198,318.14483,9,20.0,O=C(O)CN1C(=O)NC2(CCN(Cc3ccccc3)CC2)C1=O,7 +pos,test,5579,POS-C037390,O=C(O)CN1CCc2ccccc2C1=O,[M+H]+,12120,12122,206.08117,20,20.0,O=C(O)CN1CCc2ccccc2C1=O,7 +pos,test,5580,POS-C037397,O=C(O)CNC(=O)C1=C(O)CCN(Cc2ccc(Oc3ccc(Cl)cc3)nc2)C1=O,[M+H]+,277239,277241,432.09569,57,60.0,O=C(O)CNC(=O)C1=C(O)CCN(Cc2cnc(Oc3ccc(Cl)cc3)cc2)C1=O,4 +pos,test,5581,POS-C037401,O=C(O)CNC(=O)C1CCOCC1,[M+H]+,436038,436040,188.09173,31,20.0,O=C(O)CNC(=O)C1CCOCC1,4 +pos,test,5582,POS-C037405,O=C(O)CNC(=O)CNC(=O)c1ccc(F)cc1,[M+H]+,11536,11538,255.07756,75,20.0,O=C(O)CNC(=O)CNC(=O)c1ccc(F)cc1,4 +pos,test,5583,POS-C037408,O=C(O)CNC(=O)N1CCc2ccccc2C1,[M+H]+,450026,450028,235.10772,33,60.0,O=C(O)CNC(=O)N1CCc2ccccc2C1,7 +pos,test,5584,POS-C037420,O=C(O)CNC(=O)c1cc2c(s1)CCC2,[M+H]+,2190,2192,226.05324,42,20.0,O=C(O)CNC(=O)c1cc2c(CCC2)s1,4 +pos,test,5585,POS-C037426,O=C(O)CNC(=O)c1ccccc1C(F)(F)F,[M+H]+,503397,503399,248.0529,9,20.0,O=C(O)CNC(=O)c1ccccc1C(F)(F)F,4 +pos,test,5586,POS-C037431,O=C(O)CNC(=O)c1sc2ccccc2c1Cl,[M+H]+,19849,19851,269.99862,14,60.0,O=C(O)CNC(=O)c1c(Cl)c2ccccc2s1,4 +pos,test,5587,POS-C037432,O=C(O)CNC1CCCC1,[M+H]+,501285,501287,144.1019,25,20.0,O=C(O)CNC1CCCC1,4 +pos,test,5588,POS-C037463,O=C(O)COc1nn(Cc2ccccc2)c2ccccc12,[M+H]+,121081,121083,283.10772,24,20.0,O=C(O)COc1nn(Cc2ccccc2)c2ccccc12,22 +pos,test,5589,POS-C037468,O=C(O)CSc1cccnc1Sc1ccc(Cl)cc1,[M+H]+,506633,506635,311.99142,63,20.0,O=C(O)CSc1cccnc1Sc1ccc(Cl)cc1,4 +pos,test,5590,POS-C037475,O=C(O)C[C@H](NC(=O)C(Cc1cc(=O)[nH]c2ccccc12)NC(=O)c1ccc(Cl)cc1)C(=O)O,[M+H]+,348868,348870,486.10625,23,20.0,O=C(O)C[C@H](NC(=O)C(Cc1cc(=O)[nH]c2ccccc12)NC(=O)c1ccc(Cl)cc1)C(=O)O,4 +pos,test,5591,POS-C037480,O=C(O)Cc1c[nH]c2cnccc12,[M+H]+,445302,445304,177.06585,118,20.0,O=C(O)Cc1c[nH]c2cnccc12,7 +pos,test,5592,POS-C037487,O=C(O)Cc1ccc(-n2cccn2)cc1,[M+H]+,503868,503870,203.0815,10,20.0,O=C(O)Cc1ccc(-n2cccn2)cc1,7 +pos,test,5593,POS-C037493,O=C(O)Cc1ccc(NC(=O)Nc2ccc(Cl)cc2Cl)cc1,[M+H]+,83113,83115,339.02977,20,20.0,O=C(O)Cc1ccc(NC(=O)Nc2ccc(Cl)cc2Cl)cc1,4 +pos,test,5594,POS-C037500,O=C(O)Cc1ccc2nc[nH]c2c1,[M+H]+,445266,445268,177.06585,22,20.0,O=C(O)Cc1cc2c(cc1)nc[nH]2,7 +pos,test,5595,POS-C037501,O=C(O)Cc1ccc2ncsc2c1,[M+H]+,444890,444892,194.02702,16,20.0,O=C(O)Cc1cc2c(cc1)ncs2,7 +pos,test,5596,POS-C037512,O=C(O)Cc1ccn(-c2ccccc2)n1,[M+H]+,503859,503861,203.0815,64,60.0,O=C(O)Cc1nn(-c2ccccc2)cc1,7 +pos,test,5597,POS-C037514,O=C(O)Cc1ccn[nH]c1=O,[M+H]+,429893,429895,155.04512,21,20.0,O=C(O)Cc1ccn[nH]c1=O,4 +pos,test,5598,POS-C037516,O=C(O)Cc1cnc2ccccc2c1,[M+H]+,448779,448781,188.07061,28,60.0,O=C(O)Cc1cc2ccccc2nc1,8 +pos,test,5599,POS-C037518,O=C(O)Cc1cncc(F)c1,[M+H]+,432820,432822,156.04553,37,45.0,O=C(O)Cc1cc(F)cnc1,7 +pos,test,5600,POS-C037521,O=C(O)Cc1cnn(-c2ccccc2)c1,[M+H]+,503646,503648,203.0815,63,20.0,O=C(O)Cc1cn(-c2ccccc2)nc1,7 +pos,test,5601,POS-C037523,O=C(O)Cc1coc(-c2ccc(Cl)cc2)n1,[M+H]+,448636,448638,238.02655,53,20.0,O=C(O)Cc1coc(-c2ccc(Cl)cc2)n1,7 +pos,test,5602,POS-C037531,O=C(O)Cc1csc(-c2ccccc2Cl)n1,[M+H]+,448596,448598,254.0037,111,20.0,O=C(O)Cc1csc(-c2ccccc2Cl)n1,7 +pos,test,5603,POS-C037532,O=C(O)Cc1csc(-c2ccccc2F)n1,[M+H]+,20088,20090,238.03325,13,20.0,O=C(O)Cc1csc(-c2ccccc2F)n1,7 +pos,test,5604,POS-C037536,O=C(O)Cc1csc(CNC(=O)C2CCCC2)n1,[M+H]+,29426,29428,269.09544,48,20.0,O=C(O)Cc1csc(CNC(=O)C2CCCC2)n1,4 +pos,test,5605,POS-C037544,O=C(O)Cc1nc(C2CC2)n[nH]1,[M+H]+,434296,434298,168.07675,56,60.0,O=C(O)Cc1nc(C2CC2)n[nH]1,4 +pos,test,5606,POS-C037547,O=C(O)Cc1nccs1,[M+H]+,427538,427540,144.01137,50,20.0,O=C(O)Cc1nccs1,4 +pos,test,5607,POS-C037548,O=C(O)Cc1nn(Cc2nc3cc(C(F)(F)F)ccc3s2)c(=O)c2cscc12,[M+H]+,465456,465458,426.01884,129,20.0,O=C(O)Cc1nn(Cc2nc3c(ccc(C(F)(F)F)c3)s2)c(=O)c2cscc12,4 +pos,test,5608,POS-C037554,O=C(O)Cn1[nH]c2ccccc2c1=O,[M+H]+,445777,445779,193.06077,17,30.0,O=C(O)Cn1[nH]c2ccccc2c1=O,4 +pos,test,5609,POS-C037556,O=C(O)Cn1c(C(F)(F)F)nc2ccccc21,[M+H]+,6843,6845,245.05324,14,20.0,O=C(O)Cn1c(C(F)(F)F)nc2ccccc21,7 +pos,test,5610,POS-C037560,O=C(O)Cn1cc(-c2ccccc2)nn1,[M+H]+,9354,9356,204.07675,30,20.0,O=C(O)Cn1cc(-c2ccccc2)nn1,7 +pos,test,5611,POS-C037565,O=C(O)Cn1cc(C2CC2)nn1,[M+H]+,434320,434322,168.07675,101,20.0,O=C(O)Cn1cc(C2CC2)nn1,7 +pos,test,5612,POS-C037566,O=C(O)Cn1cc(CCN2CCCC2c2cccc(Cl)c2)nn1,[M+H]+,137020,137022,335.12693,23,20.0,O=C(O)Cn1cc(CCN2CCCC2c2cc(Cl)ccc2)nn1,7 +pos,test,5613,POS-C037580,O=C(O)Cn1ccnc1,[M+H]+,557213,557215,127.0502,30,20.0,O=C(O)Cn1ccnc1,9 +pos,test,5614,POS-C037592,O=C(O)Cn1nc(C(F)(F)F)c2c1CCC2,[M+H]+,446125,446127,235.06889,31,30.0,O=C(O)Cn1nc(C(F)(F)F)c2c1CCC2,7 +pos,test,5615,POS-C037605,O=C(O)Cn1nnc2c1CCCC2,[M+H]+,435336,435338,182.0924,89,45.0,O=C(O)Cn1nnc2c1CCCC2,7 +pos,test,5616,POS-C037624,O=C(O)[C@@H]1CN(C(=O)Cc2ccsc2)C[C@H]1c1ccc(Cl)cc1,[M+H]+,163699,163701,350.06122,57,20.0,O=C(O)[C@@H]1CN(C(=O)Cc2cscc2)C[C@H]1c1ccc(Cl)cc1,4 +pos,test,5617,POS-C037630,O=C(O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)OCC1c2ccccc2-c2ccccc21,[M+H]+,366862,366864,392.18563,31,20.0,O=C(O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)OCC1c2ccccc2-c2ccccc21,4 +pos,test,5618,POS-C037631,O=C(O)[C@@H]1C[C@H](F)CN1C(=O)OCc1ccccc1,[M+H]+,41934,41936,268.09796,4,60.0,O=C(O)[C@@H]1C[C@H](F)CN1C(=O)OCc1ccccc1,4 +pos,test,5619,POS-C037632,O=C(O)[C@@H]1C[C@H](NC(=O)[C@@H]2C[C@H]3CC[C@@H]2O3)CS1,[M+H]+,30995,30997,272.0951,34,60.0,O=C(O)[C@@H]1C[C@H](NC(=O)[C@@H]2C[C@H]3CC[C@@H]2O3)CS1,4 +pos,test,5620,POS-C037635,O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(Cl)cc2Cl)N1,[M+H]+,527235,527237,361.05051,33,60.0,O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(Cl)cc(Cl)cc2)N1,4 +pos,test,5621,POS-C037642,O=C(O)[C@H](Cc1ccccc1)NC(=O)N1CCN(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)CC1,[M+H]+,369042,369044,469.20816,30,15.0,O=C(O)[C@H](Cc1ccccc1)NC(=O)N1CCN(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)CC1,4 +pos,test,5622,POS-C037644,O=C(O)[C@H](Cc1ccccc1)NC(=O)N1CCc2ccccc21,[M+H]+,210197,210199,311.13902,19,15.0,O=C(O)[C@H](Cc1ccccc1)NC(=O)N1CCc2ccccc21,4 +pos,test,5623,POS-C037646,O=C(O)[C@H](c1ccccc1Cl)N1CCc2sccc2C1,[M+H]+,456451,456453,308.05065,12,20.0,O=C(O)[C@H](c1ccccc1Cl)N1CCc2sccc2C1,7 +pos,test,5624,POS-C037660,O=C(O)[C@H]1CC[C@@H](C2CCN(C(=O)c3cnc4n3CCC4)CC2)O1,[M+H]+,526158,526160,334.17613,8,20.0,O=C(O)[C@H]1CC[C@@H](C2CCN(C(=O)c3cnc4CCCn34)CC2)O1,4 +pos,test,5625,POS-C037661,O=C(O)[C@H]1CC[C@@H]1C(=O)NCc1c[nH]c(=O)c2ccccc12,[M+H]+,127504,127506,301.11828,11,20.0,O=C(O)[C@H]1CC[C@@H]1C(=O)NCc1c[nH]c(=O)c2ccccc12,4 +pos,test,5626,POS-C037664,O=C(O)[C@H]1CN(Cc2ccccc2)C[C@@H]1c1ccc(Cl)cc1,[M+H]+,209042,209044,316.10988,13,30.0,O=C(O)[C@H]1CN(Cc2ccccc2)C[C@@H]1c1ccc(Cl)cc1,7 +pos,test,5627,POS-C037669,O=C(O)[C@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(=O)cc(-c5ccc(O)c(O)c5)oc4c3)O[C@H](C(=O)O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,[M+H]+,391849,391851,639.11919,26,20.0,O=C(O)[C@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(=O)cc(-c5ccc(O)c(O)c5)oc4c3)O[C@H](C(=O)O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,7 +pos,test,5628,POS-C037673,O=C(O)[C@H]1O[C@@H](Oc2cc(-c3cc(=O)c4c(O)cc(O)cc4o3)ccc2O)[C@H](O)[C@@H](O)[C@@H]1O,[M+H]+,305955,305957,463.0871,111,20.0,O=C(O)[C@H]1O[C@@H](Oc2c(O)ccc(-c3cc(=O)c4c(O)cc(O)cc4o3)c2)[C@H](O)[C@@H](O)[C@@H]1O,7 +pos,test,5629,POS-C037682,O=C(O)c1c(C(F)(F)F)nc2n1CCCC2,[M+H]+,446137,446139,235.06889,27,45.0,O=C(O)c1c(C(F)(F)F)nc2CCCCn21,7 +pos,test,5630,POS-C037685,O=C(O)c1c(C2CC2)nc2sccn12,[M+H]+,445610,445612,209.03792,75,60.0,O=C(O)c1c(C2CC2)nc2sccn12,7 +pos,test,5631,POS-C037689,O=C(O)c1c(F)cccc1-n1cccn1,[M+H]+,7001,7003,207.05643,19,20.0,O=C(O)c1c(-n2cccn2)cccc1F,7 +pos,test,5632,POS-C037692,O=C(O)c1c2c(nc3ccccc13)/C(=C\c1ccco1)CCC2,[M+H]+,532680,532682,306.11247,92,60.0,O=C(O)c1c2c(nc3ccccc13)/C(=C\c1ccco1)CCC2,4 +pos,test,5633,POS-C037700,O=C(O)c1c[nH]c2cccnc12,[M+H]+,437547,437549,163.0502,27,60.0,O=C(O)c1c[nH]c2cccnc12,5 +pos,test,5634,POS-C037721,O=C(O)c1cc(-c2ccco2)[nH]n1,[M+H]+,437682,437684,179.04512,55,20.0,O=C(O)c1n[nH]c(-c2ccco2)c1,4 +pos,test,5635,POS-C037723,O=C(O)c1cc(-c2ccncc2)nc2ccccc12,[M+H]+,81219,81221,251.0815,150,60.0,O=C(O)c1cc(-c2ccncc2)nc2ccccc12,4 +pos,test,5636,POS-C037726,O=C(O)c1cc(-n2ccnc2)ccn1,[M+H]+,559829,559831,190.0611,44,20.0,O=C(O)c1nccc(-n2ccnc2)c1,7 +pos,test,5637,POS-C037747,O=C(O)c1cc(C2CCCCC2)[nH]n1,[M+H]+,503025,503027,195.1128,40,60.0,O=C(O)c1n[nH]c(C2CCCCC2)c1,6 +pos,test,5638,POS-C037749,O=C(O)c1cc(CCNC(=O)C2CCSCC2)[nH]n1,[M+H]+,506079,506081,284.10634,50,20.0,O=C(O)c1n[nH]c(CCNC(=O)C2CCSCC2)c1,4 +pos,test,5639,POS-C037750,O=C(O)c1cc(CN2CCCCC2)on1,[M+H]+,4469,4471,211.10772,53,20.0,O=C(O)c1noc(CN2CCCCC2)c1,7 +pos,test,5640,POS-C037752,O=C(O)c1cc(Cl)c(Cl)cc1C(=O)N1CCCCC1,[M+H]+,39347,39349,302.03452,10,15.0,O=C(O)c1cc(Cl)c(Cl)cc1C(=O)N1CCCCC1,4 +pos,test,5641,POS-C037757,O=C(O)c1cc(F)c2nc(N3[C@@H]4CC[C@H]3CC(OCc3c(-c5ccccc5OC(F)(F)F)noc3C3CC3)C4)sc2c1,[M+H]+,497697,497699,604.15238,52,60.0,O=C(O)c1cc(F)c2nc(N3[C@@H]4CC[C@H]3CC(OCc3c(C5CC5)onc3-c3ccccc3OC(F)(F)F)C4)sc2c1,5 +pos,test,5642,POS-C037764,O=C(O)c1cc(F)cc2nccnc12,[M+H]+,443952,443954,193.04078,8,45.0,O=C(O)c1cc(F)cc2nccnc12,3 +pos,test,5643,POS-C037770,O=C(O)c1cc(N2CCCC2)ncn1,[M+H]+,440150,440152,194.0924,47,20.0,O=C(O)c1cc(N2CCCC2)ncn1,7 +pos,test,5644,POS-C037778,O=C(O)c1cc(N2CCNCC2)ccn1,[M+H]+,3208,3210,208.10805,36,30.0,O=C(O)c1nccc(N2CCNCC2)c1,7 +pos,test,5645,POS-C037779,O=C(O)c1cc(N=Nc2ccc(O)c(C(=O)O)c2)ccc1O,[M+H]+,55668,55670,303.06116,64,60.0,O=C(O)c1c(O)ccc(N=Nc2cc(C(=O)O)c(O)cc2)c1,12 +pos,test,5646,POS-C037799,O=C(O)c1cc2c(s1)CN(C1CCCC1)C2,[M+H]+,28247,28249,238.08963,75,20.0,O=C(O)c1cc2c(CN(C3CCCC3)C2)s1,12 +pos,test,5647,POS-C037803,O=C(O)c1cc2ccc(F)cc2nn1,[M+H]+,443955,443957,193.04078,48,60.0,O=C(O)c1nnc2cc(F)ccc2c1,7 +pos,test,5648,POS-C037807,O=C(O)c1cc2ccccc2nn1,[M+H]+,444264,444266,175.0502,26,20.0,O=C(O)c1cc2ccccc2nn1,7 +pos,test,5649,POS-C037818,O=C(O)c1cc2n(n1)CCCO2,[M+H]+,433887,433889,169.06077,48,20.0,O=C(O)c1nn2CCCOc2c1,5 +pos,test,5650,POS-C037821,O=C(O)c1cc2nc(C3CC3)cc(C(F)F)n2n1,[M+H]+,504952,504954,254.07356,36,60.0,O=C(O)c1nn2c(C(F)F)cc(C3CC3)nc2c1,4 +pos,test,5651,POS-C037824,O=C(O)c1cc2nccc(C3CC3)n2n1,[M+H]+,9372,9374,204.07675,65,45.0,O=C(O)c1nn2c(C3CC3)ccnc2c1,7 +pos,test,5652,POS-C037830,O=C(O)c1ccc(-c2cccnc2)[nH]c1=O,[M+H]+,20234,20236,217.06077,12,20.0,O=C(O)c1ccc(-c2cnccc2)[nH]c1=O,7 +pos,test,5653,POS-C037831,O=C(O)c1ccc(-c2ccco2)[nH]c1=O,[M+H]+,7516,7518,206.04478,136,20.0,O=C(O)c1ccc(-c2ccco2)[nH]c1=O,5 +pos,test,5654,POS-C037833,O=C(O)c1ccc(-c2ccncc2)[nH]c1=O,[M+H]+,20218,20220,217.06077,28,20.0,O=C(O)c1ccc(-c2ccncc2)[nH]c1=O,4 +pos,test,5655,POS-C037836,O=C(O)c1ccc(-c2cnc3ncc(Cc4ccc5ncccc5c4)n3n2)cc1F,[M+H]+,327961,327963,400.12043,27,60.0,O=C(O)c1c(F)cc(-c2nn3c(Cc4cc5cccnc5cc4)cnc3nc2)cc1,12 +pos,test,5656,POS-C037847,O=C(O)c1ccc(-n2cccn2)c(F)c1,[M+H]+,6948,6950,207.05643,51,45.0,O=C(O)c1cc(F)c(-n2cccn2)cc1,7 +pos,test,5657,POS-C037848,O=C(O)c1ccc(-n2cccn2)cc1,[M+H]+,8137,8139,189.06585,16,20.0,O=C(O)c1ccc(-n2cccn2)cc1,7 +pos,test,5658,POS-C037858,O=C(O)c1ccc(-n2nc(-c3ccccc3O)nc2-c2ccccc2O)cc1,[M+H]+,302978,302980,374.11353,58,20.0,O=C(O)c1ccc(-n2nc(-c3ccccc3O)nc2-c2ccccc2O)cc1,20 +pos,test,5659,POS-C037859,O=C(O)c1ccc(=O)n(-c2ccc(F)cc2)c1,[M+H]+,34708,34710,234.0561,86,20.0,O=C(O)c1cn(-c2ccc(F)cc2)c(=O)cc1,6 +pos,test,5660,POS-C037861,O=C(O)c1ccc(=O)n(-c2cccc(F)c2)c1,[M+H]+,34739,34741,234.0561,80,20.0,O=C(O)c1cn(-c2cc(F)ccc2)c(=O)cc1,7 +pos,test,5661,POS-C037862,O=C(O)c1ccc(=O)n(-c2ccccc2F)c1,[M+H]+,34715,34717,234.0561,88,20.0,O=C(O)c1cn(-c2ccccc2F)c(=O)cc1,7 +pos,test,5662,POS-C037872,O=C(O)c1ccc(C(=O)NCC2CCCOC2)s1,[M+H]+,28478,28480,270.07945,59,20.0,O=C(O)c1ccc(C(=O)NCC2CCCOC2)s1,4 +pos,test,5663,POS-C037873,O=C(O)c1ccc(C(=O)N[C@@H](c2ccc(OC(F)(F)F)c(F)c2)c2ncccc2F)nc1,[M+H]+,536996,536998,454.08207,82,20.0,O=C(O)c1cnc(C(=O)N[C@@H](c2cc(F)c(OC(F)(F)F)cc2)c2c(F)cccn2)cc1,6 +pos,test,5664,POS-C037877,O=C(O)c1ccc(CCNC(=O)C2Cc3ccccc32)cc1,[M+H]+,208159,208161,296.12812,80,20.0,O=C(O)c1ccc(CCNC(=O)C2Cc3ccccc32)cc1,7 +pos,test,5665,POS-C037881,O=C(O)c1ccc(CN2CCCC2)cc1,[M+H]+,28153,28155,206.11755,45,60.0,O=C(O)c1ccc(CN2CCCC2)cc1,7 +pos,test,5666,POS-C037882,O=C(O)c1ccc(CN2CCCC2)o1,[M+H]+,3860,3862,196.09682,25,20.0,O=C(O)c1ccc(CN2CCCC2)o1,7 +pos,test,5667,POS-C037883,O=C(O)c1ccc(CN2CCCC2)s1,[M+H]+,3790,3792,212.07398,10,30.0,O=C(O)c1ccc(CN2CCCC2)s1,7 +pos,test,5668,POS-C037886,O=C(O)c1ccc(CN2CCCCC2)o1,[M+H]+,16912,16914,210.11247,82,20.0,O=C(O)c1ccc(CN2CCCCC2)o1,7 +pos,test,5669,POS-C037887,O=C(O)c1ccc(CN2CCCCC2)s1,[M+H]+,16885,16887,226.08963,30,60.0,O=C(O)c1ccc(CN2CCCCC2)s1,7 +pos,test,5670,POS-C037904,O=C(O)c1ccc(Cn2cccn2)o1,[M+H]+,445746,445748,193.06077,16,15.0,O=C(O)c1ccc(Cn2cccn2)o1,7 +pos,test,5671,POS-C037907,O=C(O)c1ccc(F)c(N2CCCC2)c1,[M+H]+,12840,12842,210.09248,25,20.0,O=C(O)c1cc(N2CCCC2)c(F)cc1,7 +pos,test,5672,POS-C037924,O=C(O)c1ccc(N2CCNCC2)nc1,[M+H]+,3214,3216,208.10805,38,20.0,O=C(O)c1cnc(N2CCNCC2)cc1,7 +pos,test,5673,POS-C037927,O=C(O)c1ccc(NC(=O)C2CC2c2ccc3c(c2)OCCO3)cc1,[M+H]+,244488,244490,340.11795,34,20.0,O=C(O)c1ccc(NC(=O)C2CC2c2cc3c(cc2)OCCO3)cc1,4 +pos,test,5674,POS-C037930,O=C(O)c1ccc(NC(=O)N2CCCCC2)c(F)c1,[M+H]+,43290,43292,267.11395,32,20.0,O=C(O)c1cc(F)c(NC(=O)N2CCCCC2)cc1,7 +pos,test,5675,POS-C037931,O=C(O)c1ccc(NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)c2ccccc2)cc1,[M+H]+,349291,349293,405.1445,58,20.0,O=C(O)c1ccc(NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)c2ccccc2)cc1,9 +pos,test,5676,POS-C037957,O=C(O)c1ccc2[nH]c(=O)n(C3CC3)c2c1,[M+H]+,10837,10839,219.07642,21,20.0,O=C(O)c1cc2c(cc1)[nH]c(=O)n2C1CC1,7 +pos,test,5677,POS-C037961,O=C(O)c1ccc2c(=O)[nH]ccc2n1,[M+H]+,559499,559501,191.04512,18,30.0,O=C(O)c1ccc2c(=O)[nH]ccc2n1,7 +pos,test,5678,POS-C037968,O=C(O)c1ccc2c(c1)CCN2S(=O)(=O)c1cnc[nH]1,[M+H]+,22732,22734,294.0543,114,20.0,O=C(O)c1cc2c(cc1)N(S(=O)(=O)c1cnc[nH]1)CC2,4 +pos,test,5679,POS-C037975,O=C(O)c1ccc2c(n1)CCCC2,[M+H]+,1719,1721,178.08625,107,20.0,O=C(O)c1nc2c(cc1)CCCC2,8 +pos,test,5680,POS-C037976,O=C(O)c1ccc2c(n1)CCCN2,[M+H]+,559044,559046,179.0815,150,20.0,O=C(O)c1nc2c(cc1)NCCC2,7 +pos,test,5681,POS-C037988,O=C(O)c1ccc2cncn2c1,[M+H]+,437587,437589,163.0502,41,60.0,O=C(O)c1cn2cncc2cc1,7 +pos,test,5682,POS-C037994,O=C(O)c1ccc2nc(C3CC3)cn2c1,[M+H]+,503615,503617,203.0815,30,60.0,O=C(O)c1cn2cc(C3CC3)nc2cc1,6 +pos,test,5683,POS-C037997,O=C(O)c1ccc2nc[nH]c2c1,[M+H]+,437604,437606,163.0502,12,20.0,O=C(O)c1cc2c(cc1)nc[nH]2,6 +pos,test,5684,POS-C038005,O=C(O)c1ccc2nnc(C3CC3)n2c1,[M+H]+,9511,9513,204.07675,75,60.0,O=C(O)c1cn2c(C3CC3)nnc2cc1,7 +pos,test,5685,POS-C038013,O=C(O)c1cccc(-c2cnco2)c1,[M+H]+,7374,7376,190.04987,29,30.0,O=C(O)c1cccc(-c2cnco2)c1,11 +pos,test,5686,POS-C038015,O=C(O)c1cccc(-c2cscn2)c1,[M+H]+,7299,7301,206.02702,59,20.0,O=C(O)c1cccc(-c2cscn2)c1,7 +pos,test,5687,POS-C038017,O=C(O)c1cccc(-n2cc[nH]c2=O)c1,[M+H]+,8425,8427,205.06077,12,20.0,O=C(O)c1cc(-n2cc[nH]c2=O)ccc1,5 +pos,test,5688,POS-C038018,O=C(O)c1cccc(-n2cccn2)c1,[M+H]+,8091,8093,189.06585,89,60.0,O=C(O)c1cc(-n2cccn2)ccc1,7 +pos,test,5689,POS-C038023,O=C(O)c1cccc(C(=O)CCC2OC(n3cnc4c(=O)nc[nH]c43)C(O)C2O)c1,[M+H]+,247319,247321,415.12482,40,60.0,O=C(O)c1cccc(C(=O)CCC2OC(n3cnc4c3[nH]cnc4=O)C(O)C2O)c1,4 +pos,test,5690,POS-C038026,O=C(O)c1cccc(C(=O)NC2CC2)c1,[M+H]+,12146,12148,206.08117,35,60.0,O=C(O)c1cccc(C(=O)NC2CC2)c1,4 +pos,test,5691,POS-C038039,O=C(O)c1cccc(CNC(=O)N2CCOCC2)c1,[M+H]+,45622,45624,265.11828,21,20.0,O=C(O)c1cccc(CNC(=O)N2CCOCC2)c1,4 +pos,test,5692,POS-C038043,O=C(O)c1cccc(CNc2ncnc3c2CCC3)c1,[M+H]+,90455,90457,270.1237,99,20.0,O=C(O)c1cccc(CNc2ncnc3c2CCC3)c1,4 +pos,test,5693,POS-C038060,O=C(O)c1cccc(NC(=O)c2cccs2)c1,[M+H]+,35584,35586,248.03759,29,60.0,O=C(O)c1cc(NC(=O)c2cccs2)ccc1,7 +pos,test,5694,POS-C038061,O=C(O)c1cccc(NCc2cccc(NC(=O)C3CCCC3)c2)n1,[M+H]+,256330,256332,340.16557,27,30.0,O=C(O)c1nc(NCc2cc(NC(=O)C3CCCC3)ccc2)ccc1,7 +pos,test,5695,POS-C038066,O=C(O)c1cccc(Nc2ccncc2)c1,[M+H]+,505132,505134,215.0815,61,60.0,O=C(O)c1cc(Nc2ccncc2)ccc1,5 +pos,test,5696,POS-C038067,O=C(O)c1cccc(Nc2nc(Nc3ccccc3)nc(N3CCCC3)n2)c1,[M+H]+,283641,283643,377.17205,9,20.0,O=C(O)c1cc(Nc2nc(N3CCCC3)nc(Nc3ccccc3)n2)ccc1,6 +pos,test,5697,POS-C038069,O=C(O)c1cccc(Nc2nccc(Nc3ccccc3C(=O)O)n2)c1,[M+H]+,200818,200820,351.10878,8,20.0,O=C(O)c1cc(Nc2nccc(Nc3ccccc3C(=O)O)n2)ccc1,7 +pos,test,5698,POS-C038075,O=C(O)c1cccc2[nH]c(=O)[nH]c12,[M+H]+,437671,437673,179.04512,18,20.0,O=C(O)c1c2[nH]c(=O)[nH]c2ccc1,9 +pos,test,5699,POS-C038086,O=C(O)c1cccc2cn[nH]c12,[M+H]+,437513,437515,163.0502,22,60.0,O=C(O)c1c2[nH]ncc2ccc1,4 +pos,test,5700,POS-C038087,O=C(O)c1cccc2cnccc12,[M+H]+,7179,7181,174.05495,23,20.0,O=C(O)c1c2ccncc2ccc1,5 +pos,test,5701,POS-C038094,O=C(O)c1ccccc1-c1ccccc1C(=O)NC1CC2CCC1O2,[M+H]+,280998,281000,338.13868,113,20.0,O=C(O)c1ccccc1-c1ccccc1C(=O)NC1CC2CCC1O2,7 +pos,test,5702,POS-C038100,O=C(O)c1ccccc1-n1cncn1,[M+H]+,559868,559870,190.0611,60,20.0,O=C(O)c1ccccc1-n1cncn1,7 +pos,test,5703,POS-C038103,O=C(O)c1ccccc1C(=O)Nc1ccc(-c2ccccc2)cc1,[M+H]+,274985,274987,318.11247,3,20.0,O=C(O)c1ccccc1C(=O)Nc1ccc(-c2ccccc2)cc1,4 +pos,test,5704,POS-C038109,O=C(O)c1ccccc1C(=O)c1ccc(O)c(-c2ccccc2)c1,[M+H]+,274224,274226,319.09648,150,20.0,O=C(O)c1ccccc1C(=O)c1cc(-c2ccccc2)c(O)cc1,14 +pos,test,5705,POS-C038110,O=C(O)c1ccccc1C(=O)c1ccc2c3c(cccc13)CC2,[M+H]+,274171,274173,303.10157,11,20.0,O=C(O)c1ccccc1C(=O)c1ccc2c3c(cccc13)CC2,4 +pos,test,5706,POS-C038112,O=C(O)c1ccccc1Cn1cncn1,[M+H]+,9404,9406,204.07675,23,20.0,O=C(O)c1ccccc1Cn1cncn1,7 +pos,test,5707,POS-C038124,O=C(O)c1ccccc1Oc1ccccn1,[M+H]+,35499,35501,216.06552,22,30.0,O=C(O)c1ccccc1Oc1ccccn1,7 +pos,test,5708,POS-C038144,O=C(O)c1ccn(-c2ccc(Cl)cc2)n1,[M+H]+,6741,6743,223.02688,15,60.0,O=C(O)c1nn(-c2ccc(Cl)cc2)cc1,4 +pos,test,5709,POS-C038157,O=C(O)c1ccn2c1CCCC2,[M+H]+,440390,440392,166.08625,150,20.0,O=C(O)c1c2CCCCn2cc1,4 +pos,test,5710,POS-C038164,O=C(O)c1ccnc(C2CCCC2)n1,[M+H]+,2621,2623,193.09715,65,20.0,O=C(O)c1nc(C2CCCC2)ncc1,7 +pos,test,5711,POS-C038174,O=C(O)c1ccnc(Oc2ccc(F)cc2F)c1,[M+H]+,506459,506461,252.04668,8,20.0,O=C(O)c1cc(Oc2c(F)cc(F)cc2)ncc1,6 +pos,test,5712,POS-C038179,O=C(O)c1ccnc2ccncc12,[M+H]+,444296,444298,175.0502,42,60.0,O=C(O)c1c2cnccc2ncc1,5 +pos,test,5713,POS-C038188,O=C(O)c1ccnn1C1CCCC1,[M+H]+,441170,441172,181.09715,36,20.0,O=C(O)c1ccnn1C1CCCC1,7 +pos,test,5714,POS-C038192,O=C(O)c1cn(-c2ccc(F)cc2)c2cc(Cl)c(F)cc2c1=O,[M+H]+,155434,155436,336.02335,4,20.0,O=C(O)c1cn(-c2ccc(F)cc2)c2cc(Cl)c(F)cc2c1=O,9 +pos,test,5715,POS-C038197,O=C(O)c1cn(-c2ccccc2)cn1,[M+H]+,8239,8241,189.06585,121,20.0,O=C(O)c1cn(-c2ccccc2)cn1,6 +pos,test,5716,POS-C038199,O=C(O)c1cn(-c2ccccc2C(F)(F)F)nn1,[M+H]+,6496,6498,258.04849,29,15.0,O=C(O)c1cn(-c2ccccc2C(F)(F)F)nn1,7 +pos,test,5717,POS-C038201,O=C(O)c1cn(C2CC2)c2cc(Cl)c(F)cc2c1=O,[M+H]+,508719,508721,282.03278,10,20.0,O=C(O)c1cn(C2CC2)c2cc(Cl)c(F)cc2c1=O,7 +pos,test,5718,POS-C038217,O=C(O)c1cn(Cc2ccccn2)cc1C(F)(F)F,[M+H]+,35057,35059,271.06889,128,20.0,O=C(O)c1cn(Cc2ccccn2)cc1C(F)(F)F,7 +pos,test,5719,POS-C038222,O=C(O)c1cn2ccccc2n1,[M+H]+,437492,437494,163.0502,63,20.0,O=C(O)c1cn2ccccc2n1,5 +pos,test,5720,POS-C038244,O=C(O)c1cnc(C2CCCO2)s1,[M+H]+,439210,439212,200.03759,76,60.0,O=C(O)c1cnc(C2CCCO2)s1,7 +pos,test,5721,POS-C038250,O=C(O)c1cnc(N2CC3CCC2C3)s1,[M+H]+,2666,2668,225.06922,26,45.0,O=C(O)c1cnc(N2CC3CCC2C3)s1,7 +pos,test,5722,POS-C038260,O=C(O)c1cnc2ccccn2c1=O,[M+H]+,559508,559510,191.04512,20,60.0,O=C(O)c1cnc2ccccn2c1=O,4 +pos,test,5723,POS-C038262,O=C(O)c1cnc2cccnn12,[M+H]+,432607,432609,164.04545,21,30.0,O=C(O)c1cnc2cccnn12,7 +pos,test,5724,POS-C038263,O=C(O)c1cnc2ccnn2c1C(F)F,[M+H]+,436821,436823,214.04226,11,20.0,O=C(O)c1c(C(F)F)n2nccc2nc1,7 +pos,test,5725,POS-C038265,O=C(O)c1cnc2cnccc2c1,[M+H]+,444307,444309,175.0502,28,60.0,O=C(O)c1cnc2cnccc2c1,4 +pos,test,5726,POS-C038268,O=C(O)c1cnc2n1CCOC2,[M+H]+,433898,433900,169.06077,75,20.0,O=C(O)c1cnc2COCCn12,7 +pos,test,5727,POS-C038271,O=C(O)c1cnc2nccn2c1,[M+H]+,432597,432599,164.04545,39,20.0,O=C(O)c1cn2ccnc2nc1,7 +pos,test,5728,POS-C038273,O=C(O)c1cnc2scc(-c3ccccc3)n2c1=O,[M+H]+,54368,54370,273.03284,150,20.0,O=C(O)c1cnc2scc(-c3ccccc3)n2c1=O,7 +pos,test,5729,POS-C038274,O=C(O)c1cnc2sccc2c1,[M+H]+,437034,437036,180.01137,28,60.0,O=C(O)c1cnc2sccc2c1,7 +pos,test,5730,POS-C038288,O=C(O)c1cnn(-c2cccc(NC(=O)C3CCCOC3)c2)c1C(F)(F)F,[M+H]+,522535,522537,384.11657,11,60.0,O=C(O)c1c(C(F)(F)F)n(-c2cccc(NC(=O)C3CCCOC3)c2)nc1,4 +pos,test,5731,POS-C038292,O=C(O)c1cnn(-c2ccccc2Cl)c1,[M+H]+,6737,6739,223.02688,21,20.0,O=C(O)c1cn(-c2ccccc2Cl)nc1,7 +pos,test,5732,POS-C038300,O=C(O)c1cnn(C2CCCCC2)c1,[M+H]+,502987,502989,195.1128,26,60.0,O=C(O)c1cn(C2CCCCC2)nc1,7 +pos,test,5733,POS-C038306,O=C(O)c1cnn2c1CCCC2,[M+H]+,435070,435072,167.0815,66,60.0,O=C(O)c1c2CCCCn2nc1,7 +pos,test,5734,POS-C038315,O=C(O)c1cnnc(-c2ccccc2)c1,[M+H]+,448668,448670,201.06585,47,60.0,O=C(O)c1cc(-c2ccccc2)nnc1,7 +pos,test,5735,POS-C038319,O=C(O)c1coc(-c2c(F)cccc2F)n1,[M+H]+,6247,6249,226.03102,15,20.0,O=C(O)c1coc(-c2c(F)cccc2F)n1,7 +pos,test,5736,POS-C038321,O=C(O)c1coc(-c2ccccc2Cl)n1,[M+H]+,6388,6390,224.0109,41,60.0,O=C(O)c1coc(-c2ccccc2Cl)n1,7 +pos,test,5737,POS-C038327,O=C(O)c1coc(CN2CC=C(c3ccc(F)cc3)CC2)n1,[M+H]+,123516,123518,303.11395,150,20.0,O=C(O)c1coc(CN2CC=C(c3ccc(F)cc3)CC2)n1,4 +pos,test,5738,POS-C038335,O=C(O)c1csc(-c2ncccc2F)n1,[M+H]+,443962,443964,225.01285,42,60.0,O=C(O)c1csc(-c2c(F)cccn2)n1,4 +pos,test,5739,POS-C038353,O=C(O)c1csc2cncn12,[M+H]+,429511,429513,169.00662,82,20.0,O=C(O)c1csc2cncn12,7 +pos,test,5740,POS-C038357,O=C(O)c1n[nH]c2c1CCC2,[M+H]+,433842,433844,153.06585,88,20.0,O=C(O)c1n[nH]c2c1CCC2,6 +pos,test,5741,POS-C038358,O=C(O)c1n[nH]c2c1CCCC2,[M+H]+,434923,434925,167.0815,39,20.0,O=C(O)c1n[nH]c2c1CCCC2,6 +pos,test,5742,POS-C038359,O=C(O)c1n[nH]c2c1CCCCC2,[M+H]+,440999,441001,181.09715,79,60.0,O=C(O)c1n[nH]c2c1CCCCC2,7 +pos,test,5743,POS-C038368,O=C(O)c1nc2c(s1)CCC2,[M+H]+,433290,433292,170.02702,31,60.0,O=C(O)c1nc2c(CCC2)s1,4 +pos,test,5744,POS-C038369,O=C(O)c1nc2c(s1)CCCC2,[M+H]+,438905,438907,184.04268,62,20.0,O=C(O)c1nc2c(CCCC2)s1,4 +pos,test,5745,POS-C038377,O=C(O)c1ncc(Cc2ccccc2)o1,[M+H]+,21149,21151,204.06552,24,60.0,O=C(O)c1ncc(Cc2ccccc2)o1,7 +pos,test,5746,POS-C038380,O=C(O)c1nccc2ccccc12,[M+H]+,7196,7198,174.05495,128,20.0,O=C(O)c1nccc2ccccc12,7 +pos,test,5747,POS-C038389,O=C(O)c1ncn2c1CCCC2,[M+H]+,435016,435018,167.0815,99,60.0,O=C(O)c1c2CCCCn2cn1,5 +pos,test,5748,POS-C038397,O=C(O)c1ncsc1C1CC1,[M+H]+,433317,433319,170.02702,41,60.0,O=C(O)c1c(C2CC2)scn1,7 +pos,test,5749,POS-C038408,O=C(O)c1nn(Cn2cccn2)cc1Cl,[M+H]+,437856,437858,227.03303,10,15.0,O=C(O)c1nn(Cn2cccn2)cc1Cl,3 +pos,test,5750,POS-C038409,O=C(O)c1nnc2c(C(F)(F)F)cccn12,[M+H]+,436697,436699,232.03284,18,30.0,O=C(O)c1nnc2c(C(F)(F)F)cccn12,7 +pos,test,5751,POS-C038415,O=C(O)c1nnn(-c2ccc3c(c2)OCO3)c1-c1ccncc1,[M+H]+,81275,81277,311.07748,108,60.0,O=C(O)c1c(-c2ccncc2)n(-c2cc3c(cc2)OCO3)nn1,4 +pos,test,5752,POS-C038426,O=C(O)c1sc2ccsc2c1CNC(=O)C1CCCCO1,[M+H]+,64982,64984,326.05153,31,60.0,O=C(O)c1c(CNC(=O)C2CCCCO2)c2c(ccs2)s1,4 +pos,test,5753,POS-C038431,O=C(O)c1scnc1C1CC1,[M+H]+,433301,433303,170.02702,77,20.0,O=C(O)c1c(C2CC2)ncs1,4 +pos,test,5754,POS-C038438,O=C(OC1C(c2c(O)cc(O)c(C(=O)c3ccc(O)cc3)c2O)OC(CO)C(O)C1O)c1cc(O)c(O)c(O)c1,[M+H]+,384410,384412,561.12388,99,20.0,O=C(OC1C(c2c(O)c(C(=O)c3ccc(O)cc3)c(O)cc2O)OC(CO)C(O)C1O)c1cc(O)c(O)c(O)c1,4 +pos,test,5755,POS-C038456,O=C(OCC1OC(Oc2ccc(/C=C\c3cc(O)cc(O)c3)cc2)C(O)C(O)C1O)c1cc(O)c(O)c(O)c1,[M+H]+,391835,391837,543.1497,21,20.0,O=C(OCC1OC(Oc2ccc(/C=C\c3cc(O)cc(O)c3)cc2)C(O)C(O)C1O)c1cc(O)c(O)c(O)c1,4 +pos,test,5756,POS-C038458,O=C(OCC1OC(Oc2ccc(O)cc2COC(=O)C2(O)C(O)CCC(O)C2O)C(O)C(O)C1O)c1ccccc1,[M+H]+,394787,394789,581.18648,7,20.0,O=C(OCC1OC(Oc2c(COC(=O)C3(O)C(O)CCC(O)C3O)cc(O)cc2)C(O)C(O)C1O)c1ccccc1,4 +pos,test,5757,POS-C038468,O=C(OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1,[M+H]+,397807,397809,601.1188,31,60.0,O=C(OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1,7 +pos,test,5758,POS-C038477,O=C(OCc1ccccc1)N1CCNCC12CC2,[M+H]+,71516,71518,247.1441,27,60.0,O=C(OCc1ccccc1)N1CCNCC12CC2,4 +pos,test,5759,POS-C038494,O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@H]1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1,[M+H]+,329707,329709,459.09219,12,20.0,O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@H]1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1,4 +pos,test,5760,POS-C038513,O=C(Oc1ccc2ccccc2c1Cl)N1CCCCCC1,[M+H]+,467732,467734,304.10988,20,20.0,O=C(Oc1ccc2ccccc2c1Cl)N1CCCCCC1,7 +pos,test,5761,POS-C038518,O=C(Oc1ccccc1)c1cc2c(ccc3ccccc32)oc1=O,[M+H]+,273589,273591,317.08083,14,20.0,O=C(Oc1ccccc1)c1cc2c(ccc3ccccc32)oc1=O,4 +pos,test,5762,POS-C038519,O=C(Oc1ccccc1C(=S)N1CCOCC1)c1ccc(Cl)cc1,[M+H]+,203350,203352,362.06122,7,20.0,O=C(Oc1ccccc1C(=S)N1CCOCC1)c1ccc(Cl)cc1,7 +pos,test,5763,POS-C038540,O=C(c1c(F)cccc1F)N1CCOC(c2ccccc2)C1,[M+H]+,161676,161678,304.11436,24,20.0,O=C(c1c(F)cccc1F)N1CCOC(c2ccccc2)C1,7 +pos,test,5764,POS-C038544,O=C(c1c[nH]c(=O)n(Cc2ccccc2F)c1=O)N1CCN(c2ccccc2Cl)CC1,[M+H]+,544745,544747,443.12807,150,20.0,O=C(c1c[nH]c(=O)n(Cc2ccccc2F)c1=O)N1CCN(c2ccccc2Cl)CC1,7 +pos,test,5765,POS-C038549,O=C(c1c[nH]c2cccnc12)N1CCCC1C1CCC1,[M+H]+,137664,137666,270.16009,18,20.0,O=C(c1c[nH]c2c1nccc2)N1CCCC1C1CCC1,7 +pos,test,5766,POS-C038551,O=C(c1c[nH]cc1Cc1ccccc1)N1CCC(OCCO)CC1,[M+H]+,264046,264048,329.18597,21,30.0,O=C(c1c[nH]cc1Cc1ccccc1)N1CCC(OCCO)CC1,4 +pos,test,5767,POS-C038555,O=C(c1cc(-c2ccccc2)n[nH]1)N1CCc2nc3cc[nH]n3c(=O)c2C1,[M+H]+,242236,242238,361.14075,99,20.0,O=C(c1cc(-c2ccccc2)n[nH]1)N1CCc2nc3cc[nH]n3c(=O)c2C1,4 +pos,test,5768,POS-C038561,O=C(c1cc(-c2ccco2)on1)N(Cc1ccoc1)Cc1cccs1,[M+H]+,200440,200442,355.0747,40,20.0,O=C(c1noc(-c2ccco2)c1)N(Cc1cocc1)Cc1cccs1,4 +pos,test,5769,POS-C038574,O=C(c1cc(=O)[nH]c2ccc(Cl)cc12)N1CCN(S(=O)(=O)c2ccccc2)CC1,[M+H]+,277201,277203,432.07793,27,60.0,O=C(c1cc(=O)[nH]c2c1cc(Cl)cc2)N1CCN(S(=O)(=O)c2ccccc2)CC1,4 +pos,test,5770,POS-C038579,O=C(c1cc(=O)c2ccccc2o1)N1CCOC12CCCCC2,[M+H]+,215679,215681,314.13868,11,20.0,O=C(c1cc(=O)c2ccccc2o1)N1CCOC12CCCCC2,7 +pos,test,5771,POS-C038584,O=C(c1cc(C(F)F)ncn1)N1CCC2(C1)OCc1ccccc12,[M+H]+,161611,161613,332.12051,27,60.0,O=C(c1ncnc(C(F)F)c1)N1CCC2(C1)OCc1ccccc12,7 +pos,test,5772,POS-C038586,O=C(c1cc(C2CC2)[nH]n1)N1CCC(Cc2ccccc2)CC1,[M+H]+,261780,261782,310.19139,61,20.0,O=C(c1cc(C2CC2)[nH]n1)N1CCC(Cc2ccccc2)CC1,7 +pos,test,5773,POS-C038601,O=C(c1cc(Cn2c(=O)[nH]c(=O)c3c(F)cccc32)ccc1F)N1CCN(c2ncccn2)CC1,[M+H]+,493489,493491,479.16377,121,20.0,O=C(c1c(F)ccc(Cn2c(=O)[nH]c(=O)c3c2cccc3F)c1)N1CCN(c2ncccn2)CC1,4 +pos,test,5774,POS-C038606,O=C(c1cc(F)ccc1Cl)N1CCc2nc3cc[nH]n3c(=O)c2C1,[M+H]+,116938,116940,347.07056,46,20.0,O=C(c1cc(F)ccc1Cl)N1CCc2nc3cc[nH]n3c(=O)c2C1,4 +pos,test,5775,POS-C038610,O=C(c1cc(O)ccc1C(F)(F)F)N1CCN(C2CC2)C(=O)C1,[M+H]+,456908,456910,329.11075,40,60.0,O=C(c1c(C(F)(F)F)ccc(O)c1)N1CCN(C2CC2)C(=O)C1,4 +pos,test,5776,POS-C038615,O=C(c1cc2c(=O)nc[nH]c2cn1)N1CCN(C2CC2)C(=O)C1,[M+H]+,512992,512994,314.12476,26,30.0,O=C(c1ncc2[nH]cnc(=O)c2c1)N1CCN(C2CC2)C(=O)C1,7 +pos,test,5777,POS-C038618,O=C(c1cc2c(nn1)CCC2)N1CCN(c2ncccn2)CC1,[M+H]+,518403,518405,311.16148,37,60.0,O=C(c1cc2c(nn1)CCC2)N1CCN(c2ncccn2)CC1,7 +pos,test,5778,POS-C038628,O=C(c1cc2ccccc2[nH]1)N1CC(c2nc(-c3ccccc3)no2)C1,[M+H]+,275740,275742,345.1346,13,60.0,O=C(c1cc2ccccc2[nH]1)N1CC(c2nc(-c3ccccc3)no2)C1,4 +pos,test,5779,POS-C038639,O=C(c1cc2ccccn2c1)N1CCC(Oc2ccncc2)C1,[M+H]+,206939,206941,308.13935,17,30.0,O=C(c1cc2ccccn2c1)N1CCC(Oc2ccncc2)C1,7 +pos,test,5780,POS-C038646,O=C(c1cc2n(n1)CCCO2)N1CCN(c2ccccn2)CC1,[M+H]+,140075,140077,314.16115,9,20.0,O=C(c1cc2n(n1)CCCO2)N1CCN(c2ccccn2)CC1,4 +pos,test,5781,POS-C038655,O=C(c1ccc(-c2ccccc2)[nH]1)N1CCC(Cc2ncc[nH]2)CC1,[M+H]+,539389,539391,335.18664,21,20.0,O=C(c1ccc(-c2ccccc2)[nH]1)N1CCC(Cc2ncc[nH]2)CC1,7 +pos,test,5782,POS-C038656,O=C(c1ccc(-c2ccccc2)cc1)N1CC(c2nc(C3CC3)no2)C1,[M+H]+,307129,307131,346.155,7,20.0,O=C(c1ccc(-c2ccccc2)cc1)N1CC(c2nc(C3CC3)no2)C1,7 +pos,test,5783,POS-C038661,O=C(c1ccc(-c2ccsc2)cc1)N1CCC(n2ccnn2)C1,[M+H]+,165602,165604,325.11176,18,20.0,O=C(c1ccc(-c2ccsc2)cc1)N1CCC(n2ccnn2)C1,4 +pos,test,5784,POS-C038664,O=C(c1ccc(-c2cnco2)cc1)N1CCCC(O)(C(F)(F)F)CC1,[M+H]+,166600,166602,355.1264,16,60.0,O=C(c1ccc(-c2cnco2)cc1)N1CCCC(O)(C(F)(F)F)CC1,7 +pos,test,5785,POS-C038695,O=C(c1ccc(Br)o1)N1CCC(Cc2ccccc2)CC1,[M+H]+,169926,169928,348.05937,21,45.0,O=C(c1ccc(Br)o1)N1CCC(Cc2ccccc2)CC1,7 +pos,test,5786,POS-C038702,O=C(c1ccc(C(F)(F)F)cc1)N1CCN(c2ccc(-c3cccs3)nn2)CC1,[M+H]+,276447,276449,419.11479,34,60.0,O=C(c1ccc(C(F)(F)F)cc1)N1CCN(c2ccc(-c3cccs3)nn2)CC1,7 +pos,test,5787,POS-C038706,O=C(c1ccc(C(F)(F)F)nc1)N1CC(Cn2ccnc2)C1,[M+H]+,509333,509335,311.11142,13,20.0,O=C(c1ccc(C(F)(F)F)nc1)N1CC(Cn2ccnc2)C1,7 +pos,test,5788,POS-C038708,O=C(c1ccc(C(F)(F)F)nc1)N1CCC(COc2ccncc2Cl)CC1,[M+H]+,205608,205610,400.10341,15,15.0,O=C(c1ccc(C(F)(F)F)nc1)N1CCC(COc2ccncc2Cl)CC1,4 +pos,test,5789,POS-C038712,O=C(c1ccc(C(F)(F)F)s1)N1CCCN(c2nnc3ccc(Cl)cn23)CC1,[M+H]+,161042,161044,430.07107,17,45.0,O=C(c1ccc(C(F)(F)F)s1)N1CCCN(c2nnc3ccc(Cl)cn23)CC1,4 +pos,test,5790,POS-C038719,O=C(c1ccc(COc2cc(Cl)ccc2Cl)o1)N1CCSCC1,[M+H]+,122427,122429,372.02225,32,60.0,O=C(c1ccc(COc2cc(Cl)ccc2Cl)o1)N1CCSCC1,9 +pos,test,5791,POS-C038725,O=C(c1ccc(Cl)cc1)N(Cc1ccccc1)C1CCCCC1,[M+H]+,286205,286207,328.14627,15,20.0,O=C(c1ccc(Cl)cc1)N(Cc1ccccc1)C1CCCCC1,7 +pos,test,5792,POS-C038728,O=C(c1ccc(Cl)cc1)N1CCC(N2CCC(Oc3ccccc3F)CC2)CC1,[M+H]+,355412,355414,417.17396,51,20.0,O=C(c1ccc(Cl)cc1)N1CCC(N2CCC(Oc3ccccc3F)CC2)CC1,7 +pos,test,5793,POS-C038729,O=C(c1ccc(Cl)cc1)N1CCCCC1CO,[M+H]+,44975,44977,254.09423,27,60.0,O=C(c1ccc(Cl)cc1)N1CCCCC1CO,7 +pos,test,5794,POS-C038731,O=C(c1ccc(Cl)cc1)c1ccccc1C(=O)N1CCOCC1,[M+H]+,203343,203345,330.08915,26,60.0,O=C(c1ccc(Cl)cc1)c1ccccc1C(=O)N1CCOCC1,4 +pos,test,5795,POS-C038749,O=C(c1ccc(F)cc1)N1CCC[C@@H](c2nc(-c3ccc(F)cc3)no2)C1,[M+H]+,276251,276253,370.13616,17,20.0,O=C(c1ccc(F)cc1)N1CCC[C@@H](c2nc(-c3ccc(F)cc3)no2)C1,4 +pos,test,5796,POS-C038763,O=C(c1ccc(NC(=O)C2CCCO2)cc1)c1cccs1,[M+H]+,125186,125188,302.08454,120,30.0,O=C(c1ccc(NC(=O)C2CCCO2)cc1)c1cccs1,4 +pos,test,5797,POS-C038769,O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCN(CC2CC2)CC1,[M+H]+,367369,367371,451.17984,107,20.0,O=C(c1ccc(NS(=O)(=O)c2c3ncccc3ccc2)cc1)N1CCN(CC2CC2)CC1,9 +pos,test,5798,POS-C038774,O=C(c1ccc(O)cc1O)N1CCCCC1Cc1ccccc1,[M+H]+,534507,534509,312.15942,40,20.0,O=C(c1c(O)cc(O)cc1)N1CCCCC1Cc1ccccc1,4 +pos,test,5799,POS-C038777,O=C(c1ccc(OC(F)(F)F)cc1)N1CCOc2ncccc2C1,[M+H]+,119023,119025,339.0951,26,60.0,O=C(c1ccc(OC(F)(F)F)cc1)N1CCOc2c(cccn2)C1,7 +pos,test,5800,POS-C038779,O=C(c1ccc(OC(F)F)cn1)N1CCC2(CCOCC2)C1,[M+H]+,98599,98601,313.13583,57,60.0,O=C(c1ncc(OC(F)F)cc1)N1CCC2(CCOCC2)C1,7 +pos,test,5801,POS-C038787,O=C(c1ccc(OCCCc2cnc[nH]2)cc1)C1CC1,[M+H]+,134506,134508,271.1441,19,20.0,O=C(c1ccc(OCCCc2cnc[nH]2)cc1)C1CC1,4 +pos,test,5802,POS-C038795,O=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCc2ccccc21,[M+H]+,252899,252901,357.12674,33,20.0,O=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCc2ccccc21,4 +pos,test,5803,POS-C038798,O=C(c1ccc2[nH]c(=O)[nH]c2n1)N1Cc2ccccc2-c2ccccc2C1,[M+H]+,303754,303756,357.1346,44,20.0,O=C(c1nc2c(cc1)[nH]c(=O)[nH]2)N1Cc2ccccc2-c2ccccc2C1,7 +pos,test,5804,POS-C038801,O=C(c1ccc2[nH]ncc2c1)N1CCC(CO)CC1,[M+H]+,68740,68742,260.13935,23,30.0,O=C(c1cc2c(cc1)[nH]nc2)N1CCC(CO)CC1,4 +pos,test,5805,POS-C038818,O=C(c1ccc2c(c1)OCO2)N1C[C@H]2C[C@@H]1CC2NS(=O)(=O)c1cccs1,[M+H]+,472809,472811,407.07299,20,20.0,O=C(c1ccc2c(c1)OCO2)N1C[C@H]2C[C@@H]1CC2NS(=O)(=O)c1cccs1,4 +pos,test,5806,POS-C038819,O=C(c1ccc2c(c1)n(Cc1ccccc1)c(=O)c1ccnn12)N1CCCCC1,[M+H]+,351172,351174,387.18155,27,60.0,O=C(c1ccc2c(c1)n(Cc1ccccc1)c(=O)c1ccnn12)N1CCCCC1,7 +pos,test,5807,POS-C038826,O=C(c1ccc2ccccc2n1)N1CC(Cn2cc(Br)cn2)C1,[M+H]+,160955,160957,371.0502,36,60.0,O=C(c1ccc2ccccc2n1)N1CC(Cn2cc(Br)cn2)C1,4 +pos,test,5808,POS-C038839,O=C(c1ccc2nccnc2c1)N1CCCCC1,[M+H]+,63884,63886,242.12879,18,45.0,O=C(c1cc2nccnc2cc1)N1CCCCC1,7 +pos,test,5809,POS-C038848,O=C(c1ccc[nH]c1=O)N1CCC(Cc2ccc(F)cc2)CC1,[M+H]+,213066,213068,315.15033,38,60.0,O=C(c1ccc[nH]c1=O)N1CCC(Cc2ccc(F)cc2)CC1,7 +pos,test,5810,POS-C038857,O=C(c1cccc(-n2cnnn2)c1)N1CCCC1Cc1ccc(F)cc1,[M+H]+,245787,245789,352.15681,47,20.0,O=C(c1cc(-n2cnnn2)ccc1)N1CCCC1Cc1ccc(F)cc1,4 +pos,test,5811,POS-C038871,O=C(c1cccc(Cn2cncn2)c1)N1CCC2(CC1)OCCO2,[M+H]+,469432,469434,329.16082,23,20.0,O=C(c1cccc(Cn2cncn2)c1)N1CCC2(CC1)OCCO2,7 +pos,test,5812,POS-C038878,O=C(c1cccc(N2Cc3cccc(Cl)c3C2=O)c1)N1CCC2(CC1)CCN(c1ccncc1)CC2,[M+H]+,402280,402282,501.20518,80,20.0,O=C(c1cc(N2Cc3c(C2=O)c(Cl)ccc3)ccc1)N1CCC2(CC1)CCN(c1ccncc1)CC2,5 +pos,test,5813,POS-C038881,O=C(c1cccc(Nc2c(-c3ccccc3)nc3cnccn23)c1)N1CCOCC1,[M+H]+,350118,350120,400.1768,50,20.0,O=C(c1cccc(Nc2c(-c3ccccc3)nc3cnccn23)c1)N1CCOCC1,7 +pos,test,5814,POS-C038885,O=C(c1cccc(OC(F)(F)F)c1)N1CCc2nc3cc[nH]n3c(=O)c2C1,[M+H]+,157849,157851,379.10125,33,60.0,O=C(c1cccc(OC(F)(F)F)c1)N1CCc2nc3cc[nH]n3c(=O)c2C1,4 +pos,test,5815,POS-C038892,O=C(c1cccc2c1OCCN2)N1CCC(c2ccccc2)C1,[M+H]+,252154,252156,309.15975,88,60.0,O=C(c1c2OCCNc2ccc1)N1CCC(c2ccccc2)C1,7 +pos,test,5816,POS-C038899,O=C(c1ccccc1)C1C2C=CC(C2)C1C(=O)c1ccccc1,[M+H]+,306052,306054,303.13796,16,60.0,O=C(c1ccccc1)C1C2C=CC(C2)C1C(=O)c1ccccc1,4 +pos,test,5817,POS-C038902,O=C(c1ccccc1)C1N(c2ccccc2)CCN1c1ccccc1,[M+H]+,331375,331377,329.16484,35,30.0,O=C(c1ccccc1)C1N(c2ccccc2)CCN1c1ccccc1,7 +pos,test,5818,POS-C038903,O=C(c1ccccc1)N1CC(O)N(c2ccc(Cl)cc2)C1=S,[M+H]+,118534,118536,333.0459,31,30.0,O=C(c1ccccc1)N1CC(O)N(c2ccc(Cl)cc2)C1=S,4 +pos,test,5819,POS-C038908,O=C(c1ccccc1)N1CCCN(c2ncnc3[nH]ccc23)CC1,[M+H]+,214501,214503,322.16624,11,20.0,O=C(c1ccccc1)N1CCCN(c2c3cc[nH]c3ncn2)CC1,7 +pos,test,5820,POS-C038916,O=C(c1ccccc1)c1ccc2n1CC[C@@H]2C(=O)O,[M+H]+,86403,86405,256.09682,33,20.0,O=C(c1ccccc1)c1ccc2[C@@H](C(=O)O)CCn12,4 +pos,test,5821,POS-C038930,O=C(c1ccccc1Cl)N1CCC(Nc2ccncn2)CC1,[M+H]+,129798,129800,317.11636,21,20.0,O=C(c1ccccc1Cl)N1CCC(Nc2ccncn2)CC1,7 +pos,test,5822,POS-C038931,O=C(c1ccccc1Cl)N1CCC(c2ccsc2)CC1,[M+H]+,126011,126013,306.07139,18,60.0,O=C(c1ccccc1Cl)N1CCC(c2ccsc2)CC1,7 +pos,test,5823,POS-C038932,O=C(c1ccccc1Cl)N1CCC2(CC1)Nc1cccnc1N=C2NC1CCCC1,[M+H]+,547293,547295,424.18986,9,20.0,O=C(c1ccccc1Cl)N1CCC2(CC1)Nc1cccnc1N=C2NC1CCCC1,7 +pos,test,5824,POS-C038940,O=C(c1ccccc1F)N1CCC(Oc2ccccn2)CC1,[M+H]+,166829,166831,301.13468,44,20.0,O=C(c1ccccc1F)N1CCC(Oc2ccccn2)CC1,7 +pos,test,5825,POS-C038966,O=C(c1ccco1)N1CCC(Oc2ccncc2Cl)CC1,[M+H]+,512901,512903,307.0844,31,20.0,O=C(c1ccco1)N1CCC(Oc2ccncc2Cl)CC1,4 +pos,test,5826,POS-C038970,O=C(c1ccco1)N1CCN(C(=O)c2cccn2CC(=O)N2CCc3ccccc32)CC1,[M+H]+,365773,365775,433.18703,6,20.0,O=C(c1ccco1)N1CCN(C(=O)c2cccn2CC(=O)N2CCc3ccccc32)CC1,4 +pos,test,5827,POS-C038973,O=C(c1ccco1)N1CCN(c2csc3ccccc3c2=O)CC1,[M+H]+,204293,204295,341.09544,10,20.0,O=C(c1ccco1)N1CCN(c2csc3ccccc3c2=O)CC1,4 +pos,test,5828,POS-C038978,O=C(c1ccco1)N1CCc2ccc(NC(=O)C3(c4cccs4)CCCC3)cc2C1,[M+H]+,365435,365437,421.15804,60,20.0,O=C(c1ccco1)N1CCc2ccc(NC(=O)C3(c4cccs4)CCCC3)cc2C1,4 +pos,test,5829,POS-C038985,O=C(c1cccs1)N1CCC(c2nnc(C3CC3)s2)CC1,[M+H]+,97175,97177,320.08858,12,30.0,O=C(c1cccs1)N1CCC(c2nnc(C3CC3)s2)CC1,7 +pos,test,5830,POS-C038991,O=C(c1cccs1)N1CCN(C(=O)c2cccs2)CC1,[M+H]+,61531,61533,307.05695,22,20.0,O=C(c1cccs1)N1CCN(C(=O)c2cccs2)CC1,7 +pos,test,5831,POS-C038996,O=C(c1cccs1)N1N=C(c2cccs2)CC1c1ccco1,[M+H]+,117520,117522,329.0413,12,20.0,O=C(c1cccs1)N1N=C(c2cccs2)CC1c1ccco1,7 +pos,test,5832,POS-C039000,O=C(c1ccnc(-c2ccc(Cl)cc2)n1)N1CCOC2(CCOCC2)C1,[M+H]+,479366,479368,374.1266,19,30.0,O=C(c1nc(-c2ccc(Cl)cc2)ncc1)N1CCOC2(CCOCC2)C1,4 +pos,test,5833,POS-C039002,O=C(c1ccnc(C2CC2)n1)N1CCOc2cccc(F)c21,[M+H]+,120739,120741,300.11428,41,60.0,O=C(c1nc(C2CC2)ncc1)N1CCOc2c1c(F)ccc2,7 +pos,test,5834,POS-C039014,O=C(c1ccncc1)N1CCCCC(c2ccc(Cl)cc2)C1,[M+H]+,212407,212409,315.12587,13,20.0,O=C(c1ccncc1)N1CCCCC(c2ccc(Cl)cc2)C1,5 +pos,test,5835,POS-C039020,O=C(c1ccnnc1)N1CCC(Cc2ccccc2)C1,[M+H]+,517336,517338,268.14444,17,20.0,O=C(c1cnncc1)N1CCC(Cc2ccccc2)C1,4 +pos,test,5836,POS-C039033,O=C(c1ccsc1)N1CC(N2C(=O)C3CC=CCC3C2=O)C1,[M+H]+,127244,127246,317.09544,67,60.0,O=C(c1cscc1)N1CC(N2C(=O)C3CC=CCC3C2=O)C1,15 +pos,test,5837,POS-C039047,O=C(c1cn(-c2ccccc2C(F)(F)F)nn1)N1CCN2CCCC2C1,[M+H]+,467814,467816,366.15362,69,20.0,O=C(c1cn(-c2ccccc2C(F)(F)F)nn1)N1CCN2CCCC2C1,7 +pos,test,5838,POS-C039072,O=C(c1cnc2ccccn12)N1CCN(c2ncnc3ccsc23)CC1,[M+H]+,205164,205166,365.11791,12,20.0,O=C(c1cnc2ccccn12)N1CCN(c2c3sccc3ncn2)CC1,7 +pos,test,5839,POS-C039073,O=C(c1cnc2ccccn2c1=O)N(CCO)C1CCC1,[M+H]+,96610,96612,288.13427,66,60.0,O=C(c1cnc2ccccn2c1=O)N(CCO)C1CCC1,4 +pos,test,5840,POS-C039074,O=C(c1cnc2n1CCCC2)N1CCOC2(CCOCC2)CC1,[M+H]+,194514,194516,320.19687,17,20.0,O=C(c1cnc2CCCCn12)N1CCOC2(CCOCC2)CC1,12 +pos,test,5841,POS-C039084,O=C(c1cncc(F)c1)N1CCN(c2ncc(F)cn2)C(=O)C1,[M+H]+,508847,508849,320.09536,59,20.0,O=C(c1cncc(F)c1)N1CCN(c2ncc(F)cn2)C(=O)C1,4 +pos,test,5842,POS-C039085,O=C(c1cncc(O)c1)N1CCCCC1c1noc(C2CC2)n1,[M+H]+,135714,135716,315.14517,16,20.0,O=C(c1cc(O)cnc1)N1CCCCC1c1noc(C2CC2)n1,7 +pos,test,5843,POS-C039100,O=C(c1cnn2c(-c3ccccc3)ccnc12)N1CCC(N2CCNC2=O)CC1,[M+H]+,314216,314218,391.1877,16,30.0,O=C(c1c2nccc(-c3ccccc3)n2nc1)N1CCC(N2CCNC2=O)CC1,7 +pos,test,5844,POS-C039102,O=C(c1cnn2c1OCCC2)N1CCC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)CC1,[M+H]+,357478,357480,464.22679,18,60.0,O=C(c1c2OCCCn2nc1)N1CCC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)CC1,7 +pos,test,5845,POS-C039103,O=C(c1cnn2c1OCCC2)N1CCC(Oc2cccnn2)C1,[M+H]+,97427,97429,316.14042,38,20.0,O=C(c1cnn2c1OCCC2)N1CCC(Oc2cccnn2)C1,4 +pos,test,5846,POS-C039104,O=C(c1cnn2c1OCCC2)N1CCN(C2CC2)c2ccccc21,[M+H]+,218540,218542,325.1659,48,20.0,O=C(c1c2OCCCn2nc1)N1CCN(C2CC2)c2ccccc21,4 +pos,test,5847,POS-C039113,O=C(c1coc(C2CCCC2)n1)N1CCC(N2CCCC2=O)C1,[M+H]+,190100,190102,318.18122,29,20.0,O=C(c1coc(C2CCCC2)n1)N1CCC(N2CCCC2=O)C1,4 +pos,test,5848,POS-C039117,O=C(c1csc(-c2cc3ccccc3[nH]2)n1)N1CCN(c2ccccc2)CC1,[M+H]+,332048,332050,389.14306,92,20.0,O=C(c1csc(-c2cc3ccccc3[nH]2)n1)N1CCN(c2ccccc2)CC1,7 +pos,test,5849,POS-C039119,O=C(c1csc(-c2ccc3c(c2)OCCO3)n1)N1CCCC(Cn2ccnn2)C1,[M+H]+,285465,285467,412.14379,39,60.0,O=C(c1csc(-c2ccc3OCCOc3c2)n1)N1CCCC(Cn2ccnn2)C1,7 +pos,test,5850,POS-C039121,O=C(c1csc(-c2ccccc2)n1)N1CC(n2nccn2)C1,[M+H]+,86316,86318,312.09136,25,30.0,O=C(c1csc(-c2ccccc2)n1)N1CC(n2nccn2)C1,7 +pos,test,5851,POS-C039128,O=C(c1n[nH]c(=O)c2ccccc12)N1CCN(C(c2ccccc2)c2ccccc2)CC1,[M+H]+,384242,384244,425.1972,78,20.0,O=C(c1n[nH]c(=O)c2ccccc12)N1CCN(C(c2ccccc2)c2ccccc2)CC1,6 +pos,test,5852,POS-C039133,O=C(c1n[nH]c2ccccc12)N1CCCC1c1nc(-c2cccc(C(F)(F)F)c2)no1,[M+H]+,541220,541222,428.13288,14,20.0,O=C(c1n[nH]c2ccccc12)N1CCCC1c1nc(-c2cccc(C(F)(F)F)c2)no1,4 +pos,test,5853,POS-C039134,O=C(c1n[nH]c2ccccc12)N1CCN(c2ccc(Cl)cc2)CC1,[M+H]+,205806,205808,341.11636,10,15.0,O=C(c1n[nH]c2ccccc12)N1CCN(c2ccc(Cl)cc2)CC1,4 +pos,test,5854,POS-C039148,O=C(c1nc2ncccn2n1)N1CCN(c2ccc(F)cc2)CC1,[M+H]+,123786,123788,327.13641,18,20.0,O=C(c1nc2ncccn2n1)N1CCN(c2ccc(F)cc2)CC1,7 +pos,test,5855,POS-C039153,O=C(c1nccc2cccnc12)N(Cc1ccccc1)CC1CCCO1,[M+H]+,310994,310996,348.17065,28,30.0,O=C(c1c2ncccc2ccn1)N(Cc1ccccc1)CC1CCCO1,7 +pos,test,5856,POS-C039160,O=C(c1nn2c(c1Br)NC(c1cccs1)CC2C(F)(F)F)N1CCCCC1,[M+H]+,169764,169766,463.04095,141,20.0,O=C(c1nn2c(c1Br)NC(c1cccs1)CC2C(F)(F)F)N1CCCCC1,4 +pos,test,5857,POS-C039162,O=C(c1nnc(-c2csc(S(=O)(=O)N3CCN(c4ccccn4)CC3)c2)o1)N1CCCCC1,[M+H]+,487901,487903,489.13732,32,20.0,O=C(c1nnc(-c2csc(S(=O)(=O)N3CCN(c4ccccn4)CC3)c2)o1)N1CCCCC1,7 +pos,test,5858,POS-C039168,O=C(c1nnn(-c2ccc(OC(F)(F)F)cc2)n1)N1CCCC1,[M+H]+,38109,38111,328.10159,45,20.0,O=C(c1nnn(-c2ccc(OC(F)(F)F)cc2)n1)N1CCCC1,7 +pos,test,5859,POS-C039171,O=C(c1nnn(C2CC2)c1C(F)(F)F)N1Cc2ccccc2C(c2ccccc2)C1,[M+H]+,330132,330134,413.15837,35,20.0,O=C(c1c(C(F)(F)F)n(C2CC2)nn1)N1Cc2ccccc2C(c2ccccc2)C1,7 +pos,test,5860,POS-C039177,O=C(c1onc2c1CCCC2)N1CCN(c2ccc3ccccc3n2)CC1,[M+H]+,313683,313685,363.18155,69,45.0,O=C(c1c2CCCCc2no1)N1CCN(c2nc3ccccc3cc2)CC1,7 +pos,test,5861,POS-C039188,O=C1/C(=C/c2ccccc2)C(NC2CCCCC2)c2cc(Br)ccc21,[M+H]+,333268,333270,396.09575,5,15.0,O=C1/C(=C/c2ccccc2)C(NC2CCCCC2)c2c1ccc(Br)c2,4 +pos,test,5862,POS-C039199,O=C1C(Cc2ccccc2)N=C2c3ccccc3N=C(SCc3ccncc3)N12,[M+H]+,348284,348286,399.12741,79,45.0,O=C1C(Cc2ccccc2)N=C2c3ccccc3N=C(SCc3ccncc3)N12,4 +pos,test,5863,POS-C039221,O=C1C2CCCN2C(=O)N1CCCCN1CCN(CCO)CC1,[M+H]+,155011,155013,325.22342,47,20.0,O=C1C2CCCN2C(=O)N1CCCCN1CCN(CCO)CC1,5 +pos,test,5864,POS-C039224,O=C1C2CCN(CC2)C1(CO)CO,[M+H]+,443102,443104,186.11247,36,20.0,O=C1C2CCN(CC2)C1(CO)CO,7 +pos,test,5865,POS-C039230,O=C1C=CC(O)(CC(=O)OC[C@H]2O[C@@H](OC(=O)CC3(O)C=CC(=O)C=C3)[C@H](OC(=O)Cc3ccccc3)[C@@H](O)[C@@H]2O)C=C1,[M+H]+,405757,405759,599.17592,40,20.0,O=C1C=CC(O)(CC(=O)OC[C@H]2O[C@@H](OC(=O)CC3(O)C=CC(=O)C=C3)[C@H](OC(=O)Cc3ccccc3)[C@@H](O)[C@@H]2O)C=C1,4 +pos,test,5866,POS-C039231,O=C1C=CC2C(c3cccc4c3OCO4)CC1N2Cc1ccccc1,[M+H]+,307641,307643,334.14377,43,20.0,O=C1C=CC2C(c3c4OCOc4ccc3)CC1N2Cc1ccccc1,7 +pos,test,5867,POS-C039236,O=C1CC(C(=O)N2CCC(Cc3ccc(F)cc3)C2)CCN1,[M+H]+,182615,182617,305.16598,77,20.0,O=C1CC(C(=O)N2CCC(Cc3ccc(F)cc3)C2)CCN1,4 +pos,test,5868,POS-C039239,O=C1CC(C(=O)N2CCN3C(=O)NCC3C2)CN1,[M+H]+,17577,17579,253.12952,19,20.0,O=C1CC(C(=O)N2CCN3C(=O)NCC3C2)CN1,4 +pos,test,5869,POS-C039240,O=C1CC(C(=O)N2CCc3nc4ccccn4c(=O)c3C2)CN1CCc1cccs1,[M+H]+,489786,489788,423.14854,35,20.0,O=C1CC(C(=O)N2CCc3nc4ccccn4c(=O)c3C2)CN1CCc1cccs1,4 +pos,test,5870,POS-C039243,O=C1CC(C(=O)Nc2c(F)cccc2Oc2ccccc2)c2ccccc2N1,[M+H]+,328658,328660,377.1296,33,20.0,O=C1CC(C(=O)Nc2c(Oc3ccccc3)cccc2F)c2ccccc2N1,4 +pos,test,5871,POS-C039244,O=C1CC(C(=O)Nc2cnn(CC3CCCO3)c2)CN1,[M+H]+,49395,49397,279.14517,61,20.0,O=C1CC(C(=O)Nc2cn(CC3CCCO3)nc2)CN1,4 +pos,test,5872,POS-C039257,O=C1CC(Cn2ccn3nccc3c2=O)CN1Cc1ccccc1,[M+H]+,473240,473242,323.15025,13,20.0,O=C1CC(Cn2ccn3nccc3c2=O)CN1Cc1ccccc1,7 +pos,test,5873,POS-C039262,O=C1CC(N2CCc3ccccc32)C(=O)N1c1cc(Cl)cc(Cl)c1,[M+H]+,527245,527247,361.05051,25,60.0,O=C1CC(N2CCc3ccccc32)C(=O)N1c1cc(Cl)cc(Cl)c1,4 +pos,test,5874,POS-C039265,O=C1CC(NCc2ccco2)C(=O)N1c1ccc(Br)cc1,[M+H]+,84960,84962,349.01823,17,20.0,O=C1CC(NCc2ccco2)C(=O)N1c1ccc(Br)cc1,4 +pos,test,5875,POS-C039268,O=C1CC(c2ccc(O)c(-c3c(O)cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc34)c2)Oc2cc(O)cc(O)c21,[M+H]+,553701,553703,541.11292,15,60.0,O=C1CC(c2cc(-c3c4oc(-c5ccc(O)cc5)cc(=O)c4c(O)cc3O)c(O)cc2)Oc2cc(O)cc(O)c12,6 +pos,test,5876,POS-C039269,O=C1CC(c2cccc(Cl)c2)Cc2c1cnn2-c1nc2ccccc2[nH]1,[M+H]+,274450,274452,363.10071,144,20.0,O=C1CC(c2cc(Cl)ccc2)Cc2c1cnn2-c1nc2ccccc2[nH]1,4 +pos,test,5877,POS-C039280,O=C1CC(c2nc(-c3ccccc3)no2)CN1Cc1cccs1,[M+H]+,162299,162301,326.09577,26,20.0,O=C1CC(c2nc(-c3ccccc3)no2)CN1Cc1cccs1,4 +pos,test,5878,POS-C039283,O=C1CC(c2noc(-c3ccccn3)n2)CN1c1ccccc1,[M+H]+,160062,160064,307.11895,12,20.0,O=C1CC(c2noc(-c3ccccn3)n2)CN1c1ccccc1,7 +pos,test,5879,POS-C039296,O=C1CC2(CCN(Cc3ccccc3)CC2)CC(=O)N1,[M+H]+,142198,142200,273.15975,20,20.0,O=C1CC2(CCN(Cc3ccccc3)CC2)CC(=O)N1,4 +pos,test,5880,POS-C039310,O=C1CCC(C(=O)N2C3CCC2CC(Oc2ccccn2)C3)CN1,[M+H]+,228247,228249,330.18122,50,60.0,O=C1CCC(C(=O)N2C3CCC2CC(Oc2ccccn2)C3)CN1,9 +pos,test,5881,POS-C039326,O=C1CCC(NC(=O)Nc2cn[nH]c2-c2nccs2)C2(CCC2)N1,[M+H]+,101360,101362,347.12847,52,20.0,O=C1CCC(NC(=O)Nc2c(-c3nccs3)[nH]nc2)C2(CCC2)N1,4 +pos,test,5882,POS-C039327,O=C1CCC(NC(=O)c2cccc(C(F)F)c2F)C2(CCC2)N1,[M+H]+,130226,130228,327.13149,27,30.0,O=C1CCC(NC(=O)c2cccc(C(F)F)c2F)C2(CCC2)N1,7 +pos,test,5883,POS-C039328,O=C1CCC(Nc2nc3ccccc3s2)C(=O)N1,[M+H]+,22699,22701,262.06447,68,20.0,O=C1CCC(Nc2nc3ccccc3s2)C(=O)N1,7 +pos,test,5884,POS-C039331,O=C1CCC(c2noc(-c3cc(Br)cc4[nH]c(=O)[nH]c34)n2)CN1,[M+H]+,508963,508965,378.01963,11,30.0,O=C1CCC(c2noc(-c3c4[nH]c(=O)[nH]c4cc(Br)c3)n2)CN1,4 +pos,test,5885,POS-C039334,O=C1CCCC(CC(=O)N2CCCc3cc(F)c(F)cc32)N1,[M+H]+,133696,133698,309.14091,75,20.0,O=C1CCCC(CC(=O)N2CCCc3cc(F)c(F)cc32)N1,7 +pos,test,5886,POS-C039340,O=C1CCCC2=C1C(c1ccc(Cl)cc1)N1C(=O)CCSC1=N2,[M+H]+,161138,161140,347.06155,101,20.0,O=C1CCCC2=C1C(c1ccc(Cl)cc1)N1C(=O)CCSC1=N2,9 +pos,test,5887,POS-C039345,O=C1CCCCC2(C(=O)O)CCCN12,[M+H]+,447209,447211,198.11247,150,20.0,O=C1CCCCC2(C(=O)O)CCCN12,7 +pos,test,5888,POS-C039348,O=C1CCCCCN1CC(=O)N1CCCCC1CCO,[M+H]+,114702,114704,283.20162,52,20.0,O=C1CCCCCN1CC(=O)N1CCCCC1CCO,7 +pos,test,5889,POS-C039350,O=C1CCCCN1Cc1cn(Cc2cncc(Cl)c2)nn1,[M+H]+,65397,65399,306.11161,68,30.0,O=C1CCCCN1Cc1cn(Cc2cc(Cl)cnc2)nn1,4 +pos,test,5890,POS-C039351,O=C1CCCCN1c1ccc(NS(=O)(=O)c2ccccc2Cl)cc1,[M+H]+,166312,166314,365.07212,50,20.0,O=C1CCCCN1c1ccc(NS(=O)(=O)c2ccccc2Cl)cc1,4 +pos,test,5891,POS-C039352,O=C1CCCCN1c1cccc(NC(=O)C2(C(=O)O)CC2)c1,[M+H]+,517794,517796,303.13393,81,60.0,O=C1CCCCN1c1cccc(NC(=O)C2(C(=O)O)CC2)c1,7 +pos,test,5892,POS-C039357,O=C1CCCN1CCC1CN(C(=O)c2cc[nH]c(=O)c2)c2ccccc21,[M+H]+,482736,482738,352.16557,16,20.0,O=C1CCCN1CCC1CN(C(=O)c2cc(=O)[nH]cc2)c2ccccc21,7 +pos,test,5893,POS-C039363,O=C1CCCN1c1ccc(NC(=O)C2(c3ccccc3)CC2)cc1,[M+H]+,282470,282472,321.15975,56,20.0,O=C1CCCN1c1ccc(NC(=O)C2(c3ccccc3)CC2)cc1,4 +pos,test,5894,POS-C039364,O=C1CCCN1c1ccc(NS(=O)(=O)C2CCCCC2)cc1,[M+H]+,148534,148536,323.14239,9,30.0,O=C1CCCN1c1ccc(NS(=O)(=O)C2CCCCC2)cc1,7 +pos,test,5895,POS-C039369,O=C1CCC[C@@H]2[C@H]3CCCN4CCC[C@@H](CN12)[C@H]34,[M+H]+,113493,113495,249.19614,102,60.0,O=C1CCC[C@@H]2[C@H]3CCCN4CCC[C@@H](CN12)[C@H]34,7 +pos,test,5896,POS-C039371,O=C1CCC[C@@H]2[C@H]3CCC[N+]4([O-])CCC[C@@H](CN12)[C@@H]34,[M+H]+,113513,113515,265.19105,150,20.0,O=C1CCC[C@@H]2[C@H]3CCC[N+]4([O-])CCC[C@@H](CN12)[C@@H]34,13 +pos,test,5897,POS-C039377,O=C1CCC[C@H](C(=O)Nc2cc(Cl)c(F)c(Cl)c2)N1,[M+H]+,22193,22195,305.02544,33,20.0,O=C1CCC[C@H](C(=O)Nc2cc(Cl)c(F)c(Cl)c2)N1,4 +pos,test,5898,POS-C039396,O=C1CCNc2ccc(C(=O)O)cc2N1,[M+H]+,621,623,207.07642,126,20.0,O=C1CCNc2c(cc(C(=O)O)cc2)N1,4 +pos,test,5899,POS-C039406,O=C1CC[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H](c2ccccc2)N1,[M+H]+,166872,166874,349.10167,19,20.0,O=C1CC[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H](c2ccccc2)N1,4 +pos,test,5900,POS-C039411,O=C1CCc2cc(C(=O)Nc3ccn[nH]3)ccc2N1,[M+H]+,38815,38817,257.1033,134,20.0,O=C1CCc2c(ccc(C(=O)Nc3ccn[nH]3)c2)N1,4 +pos,test,5901,POS-C039417,O=C1CCc2cc(OCCCCc3nnnn3C3CCCCC3)ccc2N1,[M+H]+,298233,298235,370.22375,75,20.0,O=C1CCc2c(ccc(OCCCCc3nnnn3C3CCCCC3)c2)N1,12 +pos,test,5902,POS-C039430,O=C1CN(C(=O)Nc2cc(C(F)(F)F)c[nH]c2=O)CCN1,[M+H]+,11461,11463,305.0856,29,60.0,O=C1CN(C(=O)Nc2cc(C(F)(F)F)c[nH]c2=O)CCN1,4 +pos,test,5903,POS-C039436,O=C1CN(C2CCN(c3cc(C4CCC4)ncn3)CC2)C(=O)N1c1ccccc1,[M+H]+,339991,339993,392.2081,13,45.0,O=C1CN(C2CCN(c3ncnc(C4CCC4)c3)CC2)C(=O)N1c1ccccc1,7 +pos,test,5904,POS-C039441,O=C1CN(C2CN(c3nc4ccc(Cl)cc4o3)C2)CCN1,[M+H]+,63090,63092,307.09563,133,20.0,O=C1CN(C2CN(c3nc4c(cc(Cl)cc4)o3)C2)CCN1,9 +pos,test,5905,POS-C039456,O=C1CN(c2ccncc2Cl)CCN1Cc1ccccc1,[M+H]+,125511,125513,302.10547,145,60.0,O=C1CN(c2ccncc2Cl)CCN1Cc1ccccc1,6 +pos,test,5906,POS-C039464,O=C1CN(c2ncnc3ccsc23)CCN1Cc1ccccc1,[M+H]+,165454,165456,325.11176,78,20.0,O=C1CN(c2ncnc3ccsc23)CCN1Cc1ccccc1,5 +pos,test,5907,POS-C039465,O=C1CN(c2ncnc3ncccc23)CCN1c1ccnc(C(F)(F)F)c1,[M+H]+,521696,521698,375.11757,90,60.0,O=C1CN(c2c3cccnc3ncn2)CCN1c1cc(C(F)(F)F)ncc1,4 +pos,test,5908,POS-C039478,O=C1COCC(CC2CN(C(=O)c3cccc(-n4cnnn4)c3)c3ccccc32)N1,[M+H]+,309254,309256,405.16697,43,20.0,O=C1COCC(CC2CN(C(=O)c3cc(-n4cnnn4)ccc3)c3ccccc32)N1,4 +pos,test,5909,POS-C039486,O=C1COc2ccc(Cl)cc2N1Cc1nc(-c2ccc(N3CCOCC3)cc2)no1,[M+H]+,306465,306467,427.11676,12,60.0,O=C1COc2ccc(Cl)cc2N1Cc1nc(-c2ccc(N3CCOCC3)cc2)no1,3 +pos,test,5910,POS-C039487,O=C1COc2ccc(NC(=O)c3cc4ccccc4s3)cc2N1,[M+H]+,156934,156936,325.06414,7,30.0,O=C1COc2ccc(NC(=O)c3cc4ccccc4s3)cc2N1,4 +pos,test,5911,POS-C039489,O=C1COc2cccc(C(=O)N3CCCC(C4CCOCC4)C3)c2N1,[M+H]+,264350,264352,345.18088,47,20.0,O=C1COc2cccc(C(=O)N3CCCC(C4CCOCC4)C3)c2N1,7 +pos,test,5912,POS-C039490,O=C1COc2ccccc2N1Cc1nc(-c2ccc3c(c2)nnn3C2CCCC2)no1,[M+H]+,332094,332096,417.16697,3,20.0,O=C1COc2ccccc2N1Cc1nc(-c2ccc3c(c2)nnn3C2CCCC2)no1,7 +pos,test,5913,POS-C039495,O=C1CSC(c2ccc3ccccc3n2)N1c1ccc(F)cc1,[M+H]+,527161,527163,325.08054,15,20.0,O=C1CSC(c2ccc3ccccc3n2)N1c1ccc(F)cc1,7 +pos,test,5914,POS-C039504,O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c21,[M+H]+,314401,314403,435.12857,18,20.0,O=C1C[C@@H](c2ccc(O)cc2)Oc2c1c(O)c([C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c(O)c2,9 +pos,test,5915,POS-C039505,O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc21,[M+H]+,314905,314907,419.13366,23,60.0,O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc21,4 +pos,test,5916,POS-C039509,O=C1C[C@]23C=CCN4CCC5c6cc7c(cc6N1[C@@]5(CC2)C43)OCO7,[M+H]+,538383,538385,337.15467,150,20.0,O=C1C[C@]23C=CCN4CCC5c6cc7c(cc6N1[C@@]5(CC2)C43)OCO7,5 +pos,test,5917,POS-C039513,O=C1Cc2c([nH]c3ccc(Br)cc23)-c2ncccc2N1,[M+H]+,80877,80879,328.008,22,45.0,O=C1Cc2c([nH]c3c2cc(Br)cc3)-c2c(cccn2)N1,4 +pos,test,5918,POS-C039514,O=C1Cc2cc(-c3c(-c4ccc(F)cc4)nn4c(N5CCC(O)CC5)nccc34)ccc2N1,[M+H]+,494655,494657,444.18303,21,45.0,O=C1Cc2c(ccc(-c3c4ccnc(N5CCC(O)CC5)n4nc3-c3ccc(F)cc3)c2)N1,7 +pos,test,5919,POS-C039520,O=C1Cc2ccccc2C(c2ccc(Br)cc2)N1,[M+H]+,83041,83043,302.0175,46,60.0,O=C1Cc2ccccc2C(c2ccc(Br)cc2)N1,4 +pos,test,5920,POS-C039526,O=C1N=C2C=CC=CN2C12Cc1ccccc1C2,[M+H]+,83894,83896,237.10224,60,20.0,O=C1N=C2C=CC=CN2C12Cc1ccccc1C2,7 +pos,test,5921,POS-C039534,O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cc(F)cc13)CN(C(=O)N1CCCCC1)CC2,[M+H]+,397972,397974,513.20449,8,20.0,O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2CCN(C(=O)N3CCCCC3)Cc3c2c1cc(F)c3,14 +pos,test,5922,POS-C039536,O=C1NC(=O)C2(CCCCC2NC(=O)c2cc3ccccc3[nH]2)N1,[M+H]+,172474,172476,327.14517,56,20.0,O=C1NC(=O)C2(CCCCC2NC(=O)c2cc3ccccc3[nH]2)N1,4 +pos,test,5923,POS-C039544,O=C1NC(Cc2c[nH]c3ccccc23)C(=O)N2CCCC12,[M+H]+,130873,130875,284.13935,14,60.0,O=C1NC(Cc2c[nH]c3ccccc23)C(=O)N2CCCC12,4 +pos,test,5924,POS-C039548,O=C1NC(Cc2ccccc2)C(=O)N2CCCC12,[M+H]+,66414,66416,245.12845,5,20.0,O=C1NC(Cc2ccccc2)C(=O)N2CCCC12,4 +pos,test,5925,POS-C039549,O=C1NC(Nc2nc3ccccc3s2)(C(F)(F)F)C(=O)N1Cc1ccccc1,[M+H]+,199020,199022,407.07841,94,20.0,O=C1NC(Nc2nc3ccccc3s2)(C(F)(F)F)C(=O)N1Cc1ccccc1,7 +pos,test,5926,POS-C039553,O=C1NC(c2cccc(Br)c2)Nc2ccccc21,[M+H]+,453278,453280,303.01275,44,60.0,O=C1NC(c2cccc(Br)c2)Nc2ccccc21,4 +pos,test,5927,POS-C039558,O=C1NCC(O)n2c1cc(Br)c2Br,[M+H]+,432737,432739,308.88688,28,45.0,O=C1NCC(O)n2c1cc(Br)c2Br,4 +pos,test,5928,POS-C039574,O=C1NCCCN(C(=O)Cc2csc3nccn23)C1Cc1ccccc1,[M+H]+,254079,254081,369.13797,101,60.0,O=C1NCCCN(C(=O)Cc2csc3nccn23)C1Cc1ccccc1,4 +pos,test,5929,POS-C039575,O=C1NCCCN(CCC(=O)N2CCOc3ccccc32)C1Cc1ccccc1,[M+H]+,547520,547522,394.21252,50,60.0,O=C1NCCCN(CCC(=O)N2CCOc3ccccc32)C1Cc1ccccc1,7 +pos,test,5930,POS-C039579,O=C1NCCCc2c1oc1ccc(O)cc21,[M+H]+,23250,23252,218.08117,72,20.0,O=C1NCCCc2c1oc1c2cc(O)cc1,4 +pos,test,5931,POS-C039584,O=C1NCCN(C(=O)Cn2ncn3nccc3c2=O)C1c1ccccc1Br,[M+H]+,161006,161008,431.04618,29,60.0,O=C1NCCN(C(=O)Cn2ncn3nccc3c2=O)C1c1ccccc1Br,4 +pos,test,5932,POS-C039590,O=C1NCCN1C(=O)N1CCC(Oc2cccc3cccnc23)C1,[M+H]+,172592,172594,327.14517,33,60.0,O=C1NCCN1C(=O)N1CCC(Oc2cccc3cccnc23)C1,6 +pos,test,5933,POS-C039614,O=C1NCc2nc3ccccc3c(=O)n2C1Cc1c[nH]c2ccccc12,[M+H]+,275698,275700,345.1346,11,20.0,O=C1NCc2nc3ccccc3c(=O)n2C1Cc1c[nH]c2ccccc12,7 +pos,test,5934,POS-C039623,O=C1N[C@H](C(c2ccccc2)c2ccccc2)CO1,[M+H]+,125024,125026,254.11755,11,20.0,O=C1N[C@H](C(c2ccccc2)c2ccccc2)CO1,4 +pos,test,5935,POS-C039636,O=C1Nc2ccccc2C1(c1ccc(O)cc1)c1ccc(O)cc1,[M+H]+,274992,274994,318.11247,22,20.0,O=C1Nc2ccccc2C1(c1ccc(O)cc1)c1ccc(O)cc1,9 +pos,test,5936,POS-C039649,O=C1OC(COc2ccccc2[N+](=O)[O-])CC1Cc1ccccc1,[M+H]+,208380,208382,328.11795,15,60.0,O=C1OC(COc2ccccc2[N+](=O)[O-])CC1Cc1ccccc1,4 +pos,test,5937,POS-C039651,O=C1OC(Nc2nc(-c3cccc(Br)c3)cs2)c2ccccc21,[M+H]+,155869,155871,386.97974,29,60.0,O=C1OC(Nc2nc(-c3cc(Br)ccc3)cs2)c2ccccc12,4 +pos,test,5938,POS-C039654,O=C1OC(c2ccccc2)Cc2cc(C(=O)N3CCC(c4ccccc4F)C3)ccc21,[M+H]+,383618,383620,416.16565,11,20.0,O=C1OC(c2ccccc2)Cc2c1ccc(C(=O)N1CCC(c3ccccc3F)C1)c2,7 +pos,test,5939,POS-C039655,O=C1OC2(CCC(C(=O)Nc3ccn(-c4ccccc4F)n3)CC2)c2cnccc21,[M+H]+,489208,489210,407.15139,47,60.0,O=C1OC2(CCC(C(=O)Nc3nn(-c4ccccc4F)cc3)CC2)c2c1ccnc2,7 +pos,test,5940,POS-C039658,O=C1OC2(CCN(C(=O)NC(c3ccccc3)c3ccccc3)CC2)c2ccccc21,[M+H]+,384120,384122,413.18597,12,60.0,O=C1OC2(CCN(C(=O)NC(c3ccccc3)c3ccccc3)CC2)c2ccccc21,7 +pos,test,5941,POS-C039662,O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccccc21,[M+H]+,273623,273625,333.07575,150,75.0,O=C1OC2(c3c(cc(O)cc3)Oc3c2ccc(O)c3)c2ccccc12,20 +pos,test,5942,POS-C039680,O=C1[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C(=O)N1C[C@@H]1CCCC[C@H]1CN1CCN(c2nsc3ccccc23)CC1,[M+H]+,400222,400224,493.26317,19,60.0,O=C1[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C(=O)N1C[C@@H]1CCCC[C@H]1CN1CCN(c2nsc3ccccc23)CC1,3 +pos,test,5943,POS-C039686,O=C1c2[nH]nc(-c3ccccc3O)c2C(c2cccc(Oc3ccccc3)c2)N1CCO,[M+H]+,494604,494606,428.16048,38,20.0,O=C1c2c(c(-c3ccccc3O)n[nH]2)C(c2cc(Oc3ccccc3)ccc2)N1CCO,7 +pos,test,5944,POS-C039691,O=C1c2c(O)cc(O)cc2O[C@@H](c2ccc(O)cc2)[C@@H]1c1c(O)cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc12,[M+H]+,553710,553712,541.11292,8,20.0,O=C1c2c(O)cc(O)cc2O[C@@H](c2ccc(O)cc2)[C@@H]1c1c2oc(-c3ccc(O)cc3)cc(=O)c2c(O)cc1O,7 +pos,test,5945,POS-C039699,O=C1c2cc3nnn(CCc4cccc(F)c4)c(=O)c3cc2OCN1C1CC1,[M+H]+,537442,537444,381.13574,54,20.0,O=C1c2c(cc3c(=O)n(CCc4cc(F)ccc4)nnc3c2)OCN1C1CC1,4 +pos,test,5946,POS-C039701,O=C1c2ccc(O)cc2OCC1c1ccc(O)cc1,[M+H]+,84605,84607,257.08083,93,30.0,O=C1c2c(cc(O)cc2)OCC1c1ccc(O)cc1,4 +pos,test,5947,POS-C039707,O=C1c2ccccc2C(=O)N1CCN1CCCC(N2CCCCC2=O)C1,[M+H]+,484299,484301,356.19687,41,20.0,O=C1c2ccccc2C(=O)N1CCN1CCCC(N2CCCCC2=O)C1,7 +pos,test,5948,POS-C039726,O=C1c2ccccc2C2(O)N(c3ccccc3)C(=S)N(c3ccccc3)C12O,[M+H]+,328376,328378,389.09544,46,20.0,O=C1c2ccccc2C2(O)N(c3ccccc3)C(=S)N(c3ccccc3)C12O,4 +pos,test,5949,POS-C039730,O=CN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2,[M+H]+,449871,449873,219.1128,52,20.0,O=CN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2,5 +pos,test,5950,POS-C039731,O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,[M+H]+,238185,238187,505.17631,12,20.0,O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,4 +pos,test,5951,POS-C039737,O=Cc1ccc(N2CCN(c3ccc(C=O)cc3)CC2)cc1,[M+H]+,209890,209892,295.1441,43,30.0,O=Cc1ccc(N2CCN(c3ccc(C=O)cc3)CC2)cc1,4 +pos,test,5952,POS-C039747,O=S(=O)(C1CC1)N1CC(Oc2ccnc(C(F)(F)F)c2)C1,[M+H]+,25280,25282,323.06717,25,30.0,O=S(=O)(C1CC1)N1CC(Oc2ccnc(C(F)(F)F)c2)C1,7 +pos,test,5953,POS-C039750,O=S(=O)(C1CC1)N1CCCN(Cc2cccc3ccccc23)CC1,[M+H]+,535594,535596,345.16312,56,20.0,O=S(=O)(C1CC1)N1CCCN(Cc2cccc3ccccc23)CC1,7 +pos,test,5954,POS-C039755,O=S(=O)(C1CC1)N1CCCN(c2ncnc3sccc23)CC1,[M+H]+,72267,72269,339.09439,44,60.0,O=S(=O)(C1CC1)N1CCCN(c2c3ccsc3ncn2)CC1,6 +pos,test,5955,POS-C039760,O=S(=O)(C1CC1)N1CCN(c2nc3cnccc3s2)CC1,[M+H]+,46031,46033,325.07874,55,60.0,O=S(=O)(C1CC1)N1CCN(c2nc3cnccc3s2)CC1,5 +pos,test,5956,POS-C039762,O=S(=O)(C1CC1)N1CCN(c2ncc(Cl)cc2F)CC1,[M+H]+,27395,27397,320.06303,24,60.0,O=S(=O)(C1CC1)N1CCN(c2ncc(Cl)cc2F)CC1,7 +pos,test,5957,POS-C039763,O=S(=O)(C1CC1)N1CCN(c2ncnc3c2CCC3)CC1,[M+H]+,75832,75834,309.13797,47,60.0,O=S(=O)(C1CC1)N1CCN(c2ncnc3c2CCC3)CC1,5 +pos,test,5958,POS-C039772,O=S(=O)(CCC1CCCOC1)N1CCCC(c2ccn[nH]2)C1,[M+H]+,114378,114380,328.16894,17,20.0,O=S(=O)(CCC1CCCOC1)N1CCCC(c2ccn[nH]2)C1,7 +pos,test,5959,POS-C039782,O=S(=O)(CCc1ccccc1)N1CCCc2cnc(N3CCOCC3)nc21,[M+H]+,265575,265577,389.16419,11,20.0,O=S(=O)(CCc1ccccc1)N1CCCc2cnc(N3CCOCC3)nc21,4 +pos,test,5960,POS-C039784,O=S(=O)(CCc1ccccc1)NC1CN(c2ccccn2)C1,[M+H]+,138135,138137,318.12707,29,45.0,O=S(=O)(CCc1ccccc1)NC1CN(c2ccccn2)C1,7 +pos,test,5961,POS-C039789,O=S(=O)(Cc1c(F)cccc1Cl)N1CCC(CN2CCCCCC2)CC1,[M+H]+,271035,271037,403.16168,42,20.0,O=S(=O)(Cc1c(F)cccc1Cl)N1CCC(CN2CCCCCC2)CC1,7 +pos,test,5962,POS-C039790,O=S(=O)(Cc1cc(F)ccc1F)N1CCC2CN(c3ccc(C(F)(F)F)cn3)CC21,[M+H]+,245465,245467,448.11127,24,45.0,O=S(=O)(Cc1cc(F)ccc1F)N1CCC2CN(c3ccc(C(F)(F)F)cn3)CC21,4 +pos,test,5963,POS-C039804,O=S(=O)(Cc1ccccc1)N1CCN(Cc2nc(-c3ccccc3)cs2)CC1,[M+H]+,315693,315695,414.13045,35,60.0,O=S(=O)(Cc1ccccc1)N1CCN(Cc2nc(-c3ccccc3)cs2)CC1,7 +pos,test,5964,POS-C039812,O=S(=O)(Cc1cnn(CCF)c1)c1ccccn1,[M+H]+,12792,12794,270.0707,23,30.0,O=S(=O)(Cc1cn(CCF)nc1)c1ccccn1,4 +pos,test,5965,POS-C039813,O=S(=O)(N1CCCC1)N1CC2CN(c3nccs3)CC2C1,[M+H]+,51546,51548,329.11004,101,20.0,O=S(=O)(N1CCCC1)N1CC2CN(c3nccs3)CC2C1,6 +pos,test,5966,POS-C039821,O=S(=O)(N1CCCCCC1)N1CCCC1CCO,[M+H]+,33946,33948,277.15804,50,20.0,O=S(=O)(N1CCCCCC1)N1CCCC1CCO,4 +pos,test,5967,POS-C039823,O=S(=O)(N1CCNCC1)N1CCCCC1C1CCC1,[M+H]+,53789,53791,288.17402,17,30.0,O=S(=O)(N1CCNCC1)N1CCCCC1C1CCC1,7 +pos,test,5968,POS-C039827,O=S(=O)(NC1CC(Cn2cccn2)C1)c1cnc2ccsc2c1,[M+H]+,94296,94298,349.07874,98,20.0,O=S(=O)(NC1CC(Cn2cccn2)C1)c1cnc2ccsc2c1,4 +pos,test,5969,POS-C039845,O=S(=O)(NCC(c1cccs1)N1CCOCC1)c1ccc2c(c1)CCCC2,[M+H]+,484548,484550,407.14576,30,20.0,O=S(=O)(NCC(c1cccs1)N1CCOCC1)c1ccc2c(c1)CCCC2,7 +pos,test,5970,POS-C039853,O=S(=O)(NCC1CC1)c1ccc(Nc2nccc(N3CCCc4cc(O)ccc43)n2)cc1,[M+H]+,355242,355244,452.17509,18,60.0,O=S(=O)(NCC1CC1)c1ccc(Nc2nccc(N3CCCc4c3ccc(O)c4)n2)cc1,3 +pos,test,5971,POS-C039860,O=S(=O)(NCCCN1c2ccccc2CCc2ccc(Cl)cc21)c1ccc(OC(F)(F)F)cc1,[M+H]+,363430,363432,511.10645,135,20.0,O=S(=O)(NCCCN1c2ccccc2CCc2c1cc(Cl)cc2)c1ccc(OC(F)(F)F)cc1,4 +pos,test,5972,POS-C039867,O=S(=O)(NCCc1c[nH]c2ncccc12)c1ccc(Br)s1,[M+H]+,37659,37661,385.96271,103,20.0,O=S(=O)(NCCc1c[nH]c2ncccc12)c1ccc(Br)s1,7 +pos,test,5973,POS-C039870,O=S(=O)(NCCn1ccn2nc(-c3ccco3)cc12)c1ccc(C(F)(F)F)cc1,[M+H]+,201757,201759,425.08897,123,60.0,O=S(=O)(NCCn1ccn2nc(-c3ccco3)cc12)c1ccc(C(F)(F)F)cc1,7 +pos,test,5974,POS-C039875,O=S(=O)(NCc1ccc2c(c1)OCO2)N1CCCCCC1,[M+H]+,75526,75528,313.12165,6,20.0,O=S(=O)(NCc1ccc2c(c1)OCO2)N1CCCCCC1,4 +pos,test,5975,POS-C039888,O=S(=O)(NN=C1CCCCCC1)c1ccc(Cl)cc1,[M+H]+,46515,46517,301.0772,53,30.0,O=S(=O)(NN=C1CCCCCC1)c1ccc(Cl)cc1,4 +pos,test,5976,POS-C039892,O=S(=O)(N[C@@H]1CCC[C@H](N2c3ccccc3Oc3ccccc32)[C@H]1O)c1ccc(OC(F)(F)F)cc1,[M+H]+,550251,550253,521.13525,14,30.0,O=S(=O)(N[C@@H]1CCC[C@H](N2c3ccccc3Oc3ccccc32)[C@H]1O)c1ccc(OC(F)(F)F)cc1,9 +pos,test,5977,POS-C039898,O=S(=O)(Nc1ccc(-c2cncnc2)cn1)c1cccc(Cl)c1,[M+H]+,82453,82455,347.0364,40,30.0,O=S(=O)(Nc1ncc(-c2cncnc2)cc1)c1cc(Cl)ccc1,4 +pos,test,5978,POS-C039900,O=S(=O)(Nc1ccc(Cl)cn1)c1cc(-c2noc(C3CCCC3)n2)cs1,[M+H]+,122828,122830,411.03469,74,20.0,O=S(=O)(Nc1ncc(Cl)cc1)c1cc(-c2noc(C3CCCC3)n2)cs1,4 +pos,test,5979,POS-C039903,O=S(=O)(Nc1ccc(F)cc1)c1cn2c(n1)CCCC2,[M+H]+,41729,41731,296.08635,14,20.0,O=S(=O)(Nc1ccc(F)cc1)c1cn2CCCCc2n1,7 +pos,test,5980,POS-C039911,O=S(=O)(Nc1cccc2cccnc12)c1cncc(Br)c1,[M+H]+,55058,55060,363.97499,9,30.0,O=S(=O)(Nc1c2ncccc2ccc1)c1cc(Br)cnc1,4 +pos,test,5981,POS-C039930,O=S(=O)(Nc1cnn(CC2CCCCO2)c1)c1cccnc1,[M+H]+,72457,72459,323.11724,51,20.0,O=S(=O)(Nc1cnn(CC2CCCCO2)c1)c1cccnc1,7 +pos,test,5982,POS-C039932,O=S(=O)(Nc1cnn(CC2CCOCC2)c1)C1CCCCC1,[M+H]+,114411,114413,328.16894,26,60.0,O=S(=O)(Nc1cnn(CC2CCOCC2)c1)C1CCCCC1,7 +pos,test,5983,POS-C039947,O=S(=O)(c1cc(-c2cc(C(F)(F)F)on2)cs1)N1CCN(C2CCCCC2)CC1,[M+H]+,530845,530847,450.11274,23,60.0,O=S(=O)(c1cc(-c2cc(C(F)(F)F)on2)cs1)N1CCN(C2CCCCC2)CC1,7 +pos,test,5984,POS-C039950,O=S(=O)(c1cc(Cl)ccc1OCC1CCC1)N1CC2(CCOCC2)C1C1CC1,[M+H]+,323925,323927,426.15003,6,20.0,O=S(=O)(c1c(OCC2CCC2)ccc(Cl)c1)N1CC2(CCOCC2)C1C1CC1,4 +pos,test,5985,POS-C039952,O=S(=O)(c1ccc(-c2cc(C(F)(F)F)on2)s1)N1CCN(c2ccccn2)CC1,[M+H]+,161832,161834,445.06104,10,20.0,O=S(=O)(c1ccc(-c2cc(C(F)(F)F)on2)s1)N1CCN(c2ccccn2)CC1,3 +pos,test,5986,POS-C039957,O=S(=O)(c1ccc(Br)o1)N1CCN(C2CCCCC2)CC1,[M+H]+,76385,76387,377.0529,22,20.0,O=S(=O)(c1ccc(Br)o1)N1CCN(C2CCCCC2)CC1,7 +pos,test,5987,POS-C039971,O=S(=O)(c1ccc2c(c1)CCCC2)N1CC(c2nc(Cc3cccs3)no2)C1,[M+H]+,285086,285088,416.10971,50,20.0,O=S(=O)(c1ccc2c(c1)CCCC2)N1CC(c2nc(Cc3cccs3)no2)C1,4 +pos,test,5988,POS-C039978,O=S(=O)(c1ccc2c(c1)CCO2)N1CCCC(Oc2cccnn2)C1,[M+H]+,176514,176516,362.1169,71,20.0,O=S(=O)(c1ccc2c(c1)CCO2)N1CCCC(Oc2cccnn2)C1,4 +pos,test,5989,POS-C039979,O=S(=O)(c1ccc2c(c1)OCCCO2)N1CCC(c2ccsc2)C1,[M+H]+,524267,524269,366.08283,28,30.0,O=S(=O)(c1cc2c(cc1)OCCCO2)N1CCC(c2cscc2)C1,4 +pos,test,5990,POS-C039980,O=S(=O)(c1ccc2c(c1)OCCCO2)N1CCCC(Oc2cnccn2)C1,[M+H]+,221749,221751,392.12747,38,20.0,O=S(=O)(c1ccc2c(c1)OCCCO2)N1CCCC(Oc2cnccn2)C1,4 +pos,test,5991,POS-C039994,O=S(=O)(c1cccc(Cl)c1)N1CC(N2CCCC2)C1,[M+H]+,46508,46510,301.0772,16,20.0,O=S(=O)(c1cccc(Cl)c1)N1CC(N2CCCC2)C1,7 +pos,test,5992,POS-C040000,O=S(=O)(c1cccc(S(=O)(=O)N2CCCCC2)c1)N1CCCCC1,[M+H]+,152631,152633,373.12502,12,20.0,O=S(=O)(c1cccc(S(=O)(=O)N2CCCCC2)c1)N1CCCCC1,4 +pos,test,5993,POS-C040001,O=S(=O)(c1cccc2c(Cl)cccc12)N1CCCNCC1,[M+H]+,95055,95057,325.0772,89,20.0,O=S(=O)(c1c2cccc(Cl)c2ccc1)N1CCCNCC1,7 +pos,test,5994,POS-C040003,O=S(=O)(c1cccc2cccnc12)N1CC(n2nccn2)C1,[M+H]+,59772,59774,316.08627,76,20.0,O=S(=O)(c1cccc2cccnc12)N1CC(n2nccn2)C1,7 +pos,test,5995,POS-C040009,O=S(=O)(c1cccc2ncccc12)N1CCNCC1,[M+H]+,43476,43478,278.09577,24,20.0,O=S(=O)(c1c2cccnc2ccc1)N1CCNCC1,7 +pos,test,5996,POS-C040019,O=S(=O)(c1ccccc1)N1CCN(CC2CC=CCC2)CC1,[M+H]+,192395,192397,321.16312,9,20.0,O=S(=O)(c1ccccc1)N1CCN(CC2CC=CCC2)CC1,7 +pos,test,5997,POS-C040020,O=S(=O)(c1ccccc1)c1cnc2c(N3CCNCC3)cccc2c1,[M+H]+,249446,249448,354.12707,150,20.0,O=S(=O)(c1ccccc1)c1cnc2c(N3CCNCC3)cccc2c1,7 +pos,test,5998,POS-C040024,O=S(=O)(c1ccccc1)c1nnn2c1nc(N1CCCCCC1)c1sccc12,[M+H]+,250335,250337,414.10529,150,20.0,O=S(=O)(c1ccccc1)c1c2nc(N3CCCCCC3)c3c(ccs3)n2nn1,4 +pos,test,5999,POS-C040034,O=S(=O)(c1cccn2c(SCc3cc(F)cc(F)c3)nnc12)N1CCCC1,[M+H]+,163919,163921,411.07555,9,20.0,O=S(=O)(c1cccn2c(SCc3cc(F)cc(F)c3)nnc12)N1CCCC1,7 +pos,test,6000,POS-C040040,O=S(=O)(c1cccnc1)N1CCC(c2ccsc2)CC1,[M+H]+,66494,66496,309.0726,19,20.0,O=S(=O)(c1cccnc1)N1CCC(c2ccsc2)CC1,7 +pos,test,6001,POS-C040041,O=S(=O)(c1cccnc1N1CCC(CO)C1)N1CCCCC1,[M+H]+,112464,112466,326.15329,5,20.0,O=S(=O)(c1c(N2CCC(CO)C2)nccc1)N1CCCCC1,7 +pos,test,6002,POS-C040047,O=S(=O)(c1cccs1)N1CCCC2(C1)Nc1cccnc1N=C2NC1CCCC1,[M+H]+,295570,295572,432.15224,66,60.0,O=S(=O)(c1cccs1)N1CCCC2(C1)Nc1cccnc1N=C2NC1CCCC1,5 +pos,test,6003,POS-C040056,O=S(=O)(c1cnc2ccccn12)N1CCCC(C2CC2)C1,[M+H]+,102783,102785,306.12707,111,20.0,O=S(=O)(c1cnc2ccccn12)N1CCCC(C2CC2)C1,7 +pos,test,6004,POS-C040058,O=S(=O)(c1cncc(Br)c1)N1CCC(Oc2ccncc2)C1,[M+H]+,60111,60113,384.0012,40,20.0,O=S(=O)(c1cc(Br)cnc1)N1CCC(Oc2ccncc2)C1,4 +pos,test,6005,POS-C040065,O=S1(=O)CC2N=C(SCc3c(Cl)cccc3Cl)N(c3ccccc3)C2C1,[M+H]+,202880,202882,427.0103,11,45.0,O=S1(=O)CC2N=C(SCc3c(Cl)cccc3Cl)N(c3ccccc3)C2C1,7 +pos,test,6006,POS-C040069,O=S1(=O)CCC(CN2CCC(COc3ncccn3)CC2)C1,[M+H]+,112525,112527,326.15329,11,20.0,O=S1(=O)CCC(CN2CCC(COc3ncccn3)CC2)C1,12 +pos,test,6007,POS-C040088,O=[N+]([O-])NC1=NCCN1Cc1ccc(Cl)nc1,[M+H]+,558967,558969,256.05958,13,20.0,O=[N+]([O-])NC1=NCCN1Cc1cnc(Cl)cc1,4 +pos,test,6008,POS-C040097,O=[N+]([O-])c1ccc(S(=O)(=O)N2CCN(c3ccnc4cc(Cl)ccc34)CC2)c([N+](=O)[O-])c1,[M+H]+,532722,532724,478.05826,34,60.0,O=[N+]([O-])c1cc([N+](=O)[O-])c(S(=O)(=O)N2CCN(c3c4ccc(Cl)cc4ncc3)CC2)cc1,7 +pos,test,6009,POS-C040108,O=c1[nH]c(-c2ccc(C(F)(F)F)cc2)nc2c1CSCC2,[M+H]+,56400,56402,313.06169,7,20.0,O=c1[nH]c(-c2ccc(C(F)(F)F)cc2)nc2c1CSCC2,4 +pos,test,6010,POS-C040113,O=c1[nH]c(=S)n(C[C@H]2CCCO2)c2nc[nH]c12,[M+H]+,2798,2800,253.07537,78,20.0,O=c1[nH]c(=S)n(C[C@H]2CCCO2)c2c1[nH]cn2,4 +pos,test,6011,POS-C040115,O=c1[nH]c(C2CCOCC2)nc2cc(-c3ccc(F)cc3)sc12,[M+H]+,522223,522225,331.0911,6,20.0,O=c1[nH]c(C2CCOCC2)nc2c1sc(-c1ccc(F)cc1)c2,4 +pos,test,6012,POS-C040125,O=c1[nH]c(N2CCN(Cc3cocn3)CC2)nc(C2CC2)c1F,[M+H]+,458796,458798,320.15173,80,60.0,O=c1[nH]c(N2CCN(Cc3cocn3)CC2)nc(C2CC2)c1F,15 +pos,test,6013,POS-C040134,O=c1[nH]c2ccc(Cl)cc2c(N[C@@H]2CN3CCC2CC3)c1-c1nc2ccccc2[nH]1,[M+H]+,350475,350477,420.15856,65,20.0,O=c1[nH]c2c(cc(Cl)cc2)c(N[C@@H]2CN3CCC2CC3)c1-c1nc2ccccc2[nH]1,4 +pos,test,6014,POS-C040140,O=c1[nH]c2ccccc2c(=O)n1CCN1CCc2ccccc2C1,[M+H]+,249059,249061,322.155,6,60.0,O=c1[nH]c2ccccc2c(=O)n1CCN1CCc2ccccc2C1,7 +pos,test,6015,POS-C040147,O=c1[nH]c2ccccc2n1CCCN1CCN(C(c2ccccc2)c2ccccc2)CC1,[M+H]+,393241,393243,427.24924,90,20.0,O=c1[nH]c2ccccc2n1CCCN1CCN(C(c2ccccc2)c2ccccc2)CC1,7 +pos,test,6016,POS-C040153,O=c1[nH]ccc2c(O)cccc12,[M+H]+,444863,444865,162.05495,84,20.0,O=c1[nH]ccc2c(O)cccc12,4 +pos,test,6017,POS-C040155,O=c1[nH]ccc2cc(F)c(NS(=O)(=O)c3ccc(N4CC[C@@H](O)C4)s3)cc12,[M+H]+,164219,164221,410.0639,6,15.0,O=c1[nH]ccc2cc(F)c(NS(=O)(=O)c3ccc(N4CC[C@@H](O)C4)s3)cc12,4 +pos,test,6018,POS-C040158,O=c1[nH]cccc1-c1nc(-c2ccccc2Br)no1,[M+H]+,54135,54137,317.98726,19,20.0,O=c1[nH]cccc1-c1nc(-c2ccccc2Br)no1,4 +pos,test,6019,POS-C040162,O=c1[nH]nc(C2C(C3CC3)CCN2c2ncnc3ccccc23)[nH]1,[M+H]+,173190,173192,323.16148,64,60.0,O=c1[nH]nc(C2C(C3CC3)CCN2c2ncnc3ccccc23)[nH]1,7 +pos,test,6020,POS-C040168,O=c1[nH]ncc(N2CCN(Cc3ccccc3)CC2)c1Cl,[M+H]+,95301,95303,305.11636,6,20.0,O=c1[nH]ncc(N2CCN(Cc3ccccc3)CC2)c1Cl,4 +pos,test,6021,POS-C040171,O=c1c(-c2ccc(O)c(O)c2)coc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12,[M+H]+,309380,309382,433.11292,113,20.0,O=c1c(-c2cc(O)c(O)cc2)coc2c1ccc(O)c2[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,7 +pos,test,6022,POS-C040173,O=c1c(-c2ccc(O)cc2)coc2c(C3OC(CO)C(O)C(O)C3O)c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12,[M+H]+,393632,393634,595.16575,32,60.0,O=c1c(-c2ccc(O)cc2)coc2c(C3OC(CO)C(O)C(O)C3O)c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12,7 +pos,test,6023,POS-C040179,O=c1c(-c2ccc(O)cc2)coc2cc(O)c(O)cc12,[M+H]+,81731,81733,271.0601,5,20.0,O=c1c(-c2ccc(O)cc2)coc2cc(O)c(O)cc12,5 +pos,test,6024,POS-C040185,O=c1c(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)coc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12,[M+H]+,552409,552411,579.17083,32,30.0,O=c1c(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)coc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12,7 +pos,test,6025,POS-C040201,O=c1c(N2CCC(Cc3ccccc3)CC2)nccn1C1CC1,[M+H]+,261864,261866,310.19139,4,20.0,O=c1c(N2CCC(Cc3ccccc3)CC2)nccn1C1CC1,12 +pos,test,6026,POS-C040209,O=c1c(O)c(-c2ccc(O)c(O)c2)oc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12,[M+H]+,309708,309710,481.09767,115,20.0,O=c1c(O)c(-c2ccc(O)c(O)c2)oc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12,7 +pos,test,6027,POS-C040211,O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c(O)c12,[M+H]+,309665,309667,481.09767,28,20.0,O=c1c(O)c(-c2cc(O)c(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c(O)c12,2 +pos,test,6028,POS-C040212,O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,[M+H]+,309633,309635,465.10275,97,20.0,O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,4 +pos,test,6029,POS-C040226,O=c1c(O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,[M+H]+,278743,278745,435.09219,150,20.0,O=c1c(O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)c(-c2cc(O)c(O)cc2)oc2cc(O)cc(O)c12,7 +pos,test,6030,POS-C040245,O=c1c(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12,[M+H]+,309675,309677,481.09767,52,20.0,O=c1c(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12,4 +pos,test,6031,POS-C040249,O=c1c(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,[M+H]+,394190,394192,627.15558,118,20.0,O=c1c(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,7 +pos,test,6032,POS-C040250,O=c1c(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,[M+H]+,394106,394108,611.16066,20,15.0,O=c1c(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,7 +pos,test,6033,POS-C040252,O=c1c(SCc2cccc(Cl)c2)nccn1-c1ccc2c(c1)OCCO2,[M+H]+,239865,239867,387.05647,16,20.0,O=c1c(SCc2cccc(Cl)c2)nccn1-c1ccc2c(c1)OCCO2,7 +pos,test,6034,POS-C040261,O=c1c2c([nH]n1-c1nc3ccccc3s1)CCCC2,[M+H]+,59663,59665,272.08521,105,20.0,O=c1c2c(CCCC2)[nH]n1-c1nc2ccccc2s1,4 +pos,test,6035,POS-C040274,O=c1c2cc(O)c(O)cc2oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12,[M+H]+,247687,247689,423.09219,17,15.0,O=c1c2cc(O)c(O)cc2oc2c1c(O)c([C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c(O)c2,9 +pos,test,6036,POS-C040278,O=c1c2cc(O)ccc2oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)c(O)c12,[M+H]+,494005,494007,539.13953,24,20.0,O=c1c2cc(O)ccc2oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)c(O)c12,4 +pos,test,6037,POS-C040300,O=c1c2ccccc2ncn1CCn1cnc2ccccc2c1=O,[M+H]+,200669,200671,319.11895,33,60.0,O=c1c2ccccc2ncn1CCn1cnc2ccccc2c1=O,7 +pos,test,6038,POS-C040303,O=c1c2ccccc2oc2ccccc12,[M+H]+,54428,54430,197.0597,20,75.0,O=c1c2ccccc2oc2ccccc12,3 +pos,test,6039,POS-C040308,O=c1c2cnc3nc(-c4ccc(Cl)cc4)nn3c2ccn1CCCO,[M+H]+,158993,158995,356.09088,11,20.0,O=c1c2c(ccn1CCCO)n1nc(-c3ccc(Cl)cc3)nc1nc2,4 +pos,test,6040,POS-C040310,O=c1c2cnn(-c3ccc(Cl)cc3)c2nc(-c2ccco2)n1-c1ccc2c(c1)OCCO2,[M+H]+,347478,347480,447.08546,8,20.0,O=c1c2c(nc(-c3ccco3)n1-c1cc3c(cc1)OCCO3)n(-c1ccc(Cl)cc1)nc2,6 +pos,test,6041,POS-C040312,O=c1c2cnn(-c3ccccc3)c2nc(-c2ccco2)n1-c1ccc(Br)cc1,[M+H]+,302521,302523,433.02946,9,20.0,O=c1c2cnn(-c3ccccc3)c2nc(-c2ccco2)n1-c1ccc(Br)cc1,4 +pos,test,6042,POS-C040313,O=c1c2cnn(-c3ccccc3)c2ncn1Cc1ccccc1,[M+H]+,200515,200517,303.12404,17,45.0,O=c1c2cnn(-c3ccccc3)c2ncn1Cc1ccccc1,4 +pos,test,6043,POS-C040315,O=c1c2cnn(-c3ccccc3)c2nnn1/N=C/c1cccnc1,[M+H]+,116733,116735,318.10978,118,60.0,O=c1c2cnn(-c3ccccc3)c2nnn1/N=C/c1cccnc1,4 +pos,test,6044,POS-C040318,O=c1c2nc(N3CCCC3)sc2c(-c2ccco2)nn1Cc1ccc(C(F)(F)F)cc1,[M+H]+,304086,304088,447.10971,16,20.0,O=c1c2c(sc(N3CCCC3)n2)c(-c2ccco2)nn1Cc1ccc(C(F)(F)F)cc1,4 +pos,test,6045,POS-C040328,O=c1c2sccc2n(CC2COc3ccccc3O2)c(=O)n1O,[M+H]+,84218,84220,333.05397,30,30.0,O=c1c2c(ccs2)n(CC2COc3ccccc3O2)c(=O)n1O,4 +pos,test,6046,POS-C040332,O=c1cc(-c2ccc(O)c(O)c2)oc2c(C3OC(CO)C(O)C(O)C3O)c(O)cc(O)c12,[M+H]+,486480,486482,449.10784,25,30.0,O=c1cc(-c2cc(O)c(O)cc2)oc2c1c(O)cc(O)c2C1OC(CO)C(O)C(O)C1O,7 +pos,test,6047,POS-C040347,O=c1cc(-c2ccc(O)cc2)oc2c(C3OC(CO)C(O)C(O)C3O)c(O)c(C3OCC(O)C(O)C3O)c(O)c12,[M+H]+,551318,551320,565.15518,24,20.0,O=c1cc(-c2ccc(O)cc2)oc2c(C3OC(CO)C(O)C(O)C3O)c(O)c(C3OCC(O)C(O)C3O)c(O)c12,7 +pos,test,6048,POS-C040352,O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12,[M+H]+,551242,551244,565.15518,5,20.0,O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12,3 +pos,test,6049,POS-C040359,O=c1cc(-c2ccc(O)cc2)oc2cc(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12,[M+H]+,309451,309453,433.11292,16,20.0,O=c1cc(-c2ccc(O)cc2)oc2c1c(O)c(C1OC(CO)C(O)C(O)C1O)c(O)c2,4 +pos,test,6050,POS-C040366,O=c1cc(-c2ccc(O)cc2)oc2cc(OC3OC(CO)C(O)C(O)C3OC3OCC(O)(CO)C3O)cc(O)c12,[M+H]+,551331,551333,565.15518,18,20.0,O=c1cc(-c2ccc(O)cc2)oc2cc(OC3OC(CO)C(O)C(O)C3OC3OCC(O)(CO)C3O)cc(O)c12,7 +pos,test,6051,POS-C040386,O=c1cc(-c2ccccc2)oc2c(O)c(O)ccc12,[M+H]+,81411,81413,255.06518,84,60.0,O=c1cc(-c2ccccc2)oc2c1ccc(O)c2O,5 +pos,test,6052,POS-C040393,O=c1cc(-c2ccccc2)oc2cc(O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(O)c(O)c12,[M+H]+,393436,393438,595.16575,5,60.0,O=c1cc(-c2ccccc2)oc2cc(O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(O)c(O)c12,4 +pos,test,6053,POS-C040402,O=c1cc(C(F)F)[nH]c(N2CCNCC2)n1,[M+H]+,559143,559145,231.10519,12,20.0,O=c1cc(C(F)F)[nH]c(N2CCNCC2)n1,7 +pos,test,6054,POS-C040408,O=c1cc(CN2CCCCCC2)oc(CN2CCN(CC(F)(F)F)CC2)c1O,[M+H]+,271045,271047,404.21555,27,30.0,O=c1cc(CN2CCCCCC2)oc(CN2CCN(CC(F)(F)F)CC2)c1O,7 +pos,test,6055,POS-C040409,O=c1cc(CN2CCN(Cc3ccccc3)CC2)occ1OCc1cccc(Cl)c1,[M+H]+,366194,366196,425.16265,11,30.0,O=c1cc(CN2CCN(Cc3ccccc3)CC2)occ1OCc1cccc(Cl)c1,7 +pos,test,6056,POS-C040410,O=c1cc(CN2CCN(c3ccc(Cl)cc3)CC2)[nH]c(=O)[nH]1,[M+H]+,95390,95392,321.11128,30,20.0,O=c1cc(CN2CCN(c3ccc(Cl)cc3)CC2)[nH]c(=O)[nH]1,12 +pos,test,6057,POS-C040412,O=c1cc(CN2CCOCC2)occ1OCCCCCSc1ccnc2cc(C(F)(F)F)ccc12,[M+H]+,495022,495024,509.17164,150,20.0,O=c1cc(CN2CCOCC2)occ1OCCCCCSc1c2ccc(C(F)(F)F)cc2ncc1,7 +pos,test,6058,POS-C040415,O=c1cc(CSc2nc3ccccc3s2)c2ccccc2[nH]1,[M+H]+,156976,156978,325.04638,27,60.0,O=c1cc(CSc2nc3ccccc3s2)c2ccccc2[nH]1,4 +pos,test,6059,POS-C040418,O=c1cc(Cn2nc3c(-c4nc(-c5ccccc5)no4)cccn3c2=O)nc2ccccn12,[M+H]+,347564,347566,438.13091,87,20.0,O=c1cc(Cn2nc3c(-c4nc(-c5ccccc5)no4)cccn3c2=O)nc2ccccn12,4 +pos,test,6060,POS-C040422,O=c1cc(N2CCN(c3cnc4ccccc4n3)CC2)c(-c2ccccc2)n[nH]1,[M+H]+,489416,489418,385.17713,11,45.0,O=c1cc(N2CCN(c3cnc4ccccc4n3)CC2)c(-c2ccccc2)n[nH]1,7 +pos,test,6061,POS-C040428,O=c1cc(N2CCOCC2)oc2c(-c3ccccc3)cccc12,[M+H]+,244206,244208,308.12812,5,20.0,O=c1cc(N2CCOCC2)oc2c1cccc2-c1ccccc1,5 +pos,test,6062,POS-C040429,O=c1cc(N2CCOCC2)oc2c1ccc1ccccc12,[M+H]+,162998,163000,282.11247,78,60.0,O=c1cc(N2CCOCC2)oc2c1ccc1ccccc12,4 +pos,test,6063,POS-C040430,O=c1cc(Nc2cc(Cl)cc(Cl)c2)c2ccccc2o1,[M+H]+,515481,515483,306.00831,47,60.0,O=c1cc(Nc2cc(Cl)cc(Cl)c2)c2ccccc2o1,7 +pos,test,6064,POS-C040437,O=c1cc(Sc2nnnn2CC2CCCO2)c2ccccc2o1,[M+H]+,88453,88455,331.08594,48,20.0,O=c1cc(Sc2nnnn2CC2CCCO2)c2ccccc2o1,4 +pos,test,6065,POS-C040439,O=c1ccc(-c2ccc(Cl)cc2)nn1CCNS(=O)(=O)c1ccc2c(c1)CCCC2,[M+H]+,333389,333391,444.11432,44,60.0,O=c1ccc(-c2ccc(Cl)cc2)nn1CCNS(=O)(=O)c1ccc2c(c1)CCCC2,7 +pos,test,6066,POS-C040440,O=c1ccc(-c2ccc3c(c2)OCO3)nn1Cc1cccnc1,[M+H]+,521797,521799,308.10297,47,60.0,O=c1ccc(-c2ccc3c(c2)OCO3)nn1Cc1cccnc1,7 +pos,test,6067,POS-C040441,O=c1ccc(-c2cccc(Br)c2)nn1Cc1cccnc1,[M+H]+,116819,116821,342.02365,47,20.0,O=c1ccc(-c2cccc(Br)c2)nn1Cc1cccnc1,7 +pos,test,6068,POS-C040445,O=c1ccc(-c2ccccc2F)nn1Cc1ncc(C2CC2)o1,[M+H]+,159392,159394,312.11428,16,60.0,O=c1ccc(-c2ccccc2F)nn1Cc1ncc(C2CC2)o1,7 +pos,test,6069,POS-C040449,O=c1ccc(-c2ccncc2)nn1C1CN(c2cnc3ccccc3n2)C1,[M+H]+,275805,275807,357.14583,20,30.0,O=c1ccc(-c2ccncc2)nn1C1CN(c2cnc3ccccc3n2)C1,7 +pos,test,6070,POS-C040460,O=c1ccc(C2CC2)nn1CC1CCN(Cc2ccccc2)CC1,[M+H]+,294662,294664,324.20704,40,20.0,O=c1ccc(C2CC2)nn1CC1CCN(Cc2ccccc2)CC1,7 +pos,test,6071,POS-C040461,O=c1ccc(C2CC2)nn1CC1CCN(c2ccncc2Cl)CC1,[M+H]+,220195,220197,345.14767,51,60.0,O=c1ccc(C2CC2)nn1CC1CCN(c2ccncc2Cl)CC1,7 +pos,test,6072,POS-C040463,O=c1ccc(C2CC2)nn1CC1CN(c2ncc(Cl)cn2)C1,[M+H]+,92328,92330,318.11161,18,20.0,O=c1ccc(C2CC2)nn1CC1CN(c2ncc(Cl)cn2)C1,7 +pos,test,6073,POS-C040465,O=c1ccc2c(OCCCCOc3ccccc3)c3ccoc3cc2o1,[M+H]+,306071,306073,351.1227,32,20.0,O=c1ccc2c(cc3occc3c2OCCCCOc2ccccc2)o1,7 +pos,test,6074,POS-C040472,O=c1ccc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2o1,[M+H]+,94784,94786,325.09179,4,20.0,O=c1ccc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2o1,4 +pos,test,6075,POS-C040488,O=c1cccc2n1C[C@H]1C[C@@H]2CN2CCCC[C@@H]12,[M+H]+,105654,105656,245.16484,12,20.0,O=c1cccc2n1C[C@H]1C[C@@H]2CN2CCCC[C@@H]12,5 +pos,test,6076,POS-C040494,O=c1ccncn1CC1CCN(c2ncnc3c2CCC3)CC1,[M+H]+,184415,184417,312.18189,17,60.0,O=c1ccncn1CC1CCN(c2ncnc3c2CCC3)CC1,6 +pos,test,6077,POS-C040495,O=c1ccoc2cc(O)ccc12,[M+H]+,444383,444385,163.03897,40,20.0,O=c1ccoc2c1ccc(O)c2,4 +pos,test,6078,POS-C040509,O=c1nc(N2CCN(CC3CCCCC3)CC2)sc2c([N+](=O)[O-])cc(C(F)(F)F)cc12,[M+H]+,288927,288929,457.15157,88,45.0,O=c1nc(N2CCN(CC3CCCCC3)CC2)sc2c1cc(C(F)(F)F)cc2[N+](=O)[O-],4 +pos,test,6079,POS-C040512,O=c1nc(NCCc2ccccc2)[nH]nc1Cc1ccccc1,[M+H]+,211540,211542,307.15534,14,20.0,O=c1nc(NCCc2ccccc2)[nH]nc1Cc1ccccc1,7 +pos,test,6080,POS-C040528,O=c1nc[nH]c2c(-c3nc4ccccc4[nH]3)c(Nc3ccccc3)sc12,[M+H]+,239018,239020,360.09136,13,20.0,O=c1nc[nH]c2c1sc(Nc1ccccc1)c2-c1nc2ccccc2[nH]1,4 +pos,test,6081,POS-C040535,O=c1ncn2nc(Sc3ccc(F)cc3F)ccc2c1-c1c(Cl)cccc1Cl,[M+H]+,273451,273453,435.98842,3,20.0,O=c1ncn2nc(Sc3c(F)cc(F)cc3)ccc2c1-c1c(Cl)cccc1Cl,5 +pos,test,6082,POS-C040547,O=c1occ(CN2CCOCC2)c(O)c1CN1CCN(C2CCOCC2)CC1,[M+H]+,485161,485163,394.23365,42,30.0,O=c1occ(CN2CCOCC2)c(O)c1CN1CCN(C2CCOCC2)CC1,4 +pos,test,6083,POS-C040551,OC(CC#CCN1CCOCC1)(c1ccccc1)C1CCCC1,[M+H]+,298477,298479,314.21146,39,60.0,OC(CC#CCN1CCOCC1)(c1ccccc1)C1CCCC1,7 +pos,test,6084,POS-C040552,OC(CC(Nc1ccccc1)c1ccccc1)c1ccccc1,[M+H]+,541907,541909,304.16959,26,60.0,OC(CC(Nc1ccccc1)c1ccccc1)c1ccccc1,7 +pos,test,6085,POS-C040557,OC(CCNc1ncc(Br)cn1)c1ccsc1,[M+H]+,12357,12359,313.99572,36,20.0,OC(CCNc1ncc(Br)cn1)c1ccsc1,4 +pos,test,6086,POS-C040566,OC(CNC1CCCCC1)COc1ccc(-c2nnco2)cc1,[M+H]+,190182,190184,318.18122,35,60.0,OC(CNC1CCCCC1)COc1ccc(-c2nnco2)cc1,15 +pos,test,6087,POS-C040571,OC(CNCc1cccc(Oc2ncccn2)c1)c1ccccc1,[M+H]+,249408,249410,322.155,40,60.0,OC(CNCc1cccc(Oc2ncccn2)c1)c1ccccc1,7 +pos,test,6088,POS-C040578,OC(CNc1ncc(Cl)cn1)(c1ccccc1)C(F)(F)F,[M+H]+,451104,451106,318.06155,123,20.0,OC(CNc1ncc(Cl)cn1)(c1ccccc1)C(F)(F)F,7 +pos,test,6089,POS-C040588,OC(COc1ccc(OCC(O)CN2CCOCC2)cc1)CN1CCOCC1,[M+H]+,301846,301848,397.23331,31,45.0,OC(COc1ccc(OCC(O)CN2CCOCC2)cc1)CN1CCOCC1,4 +pos,test,6090,POS-C040599,OC(Cn1ccnc1)c1ccc(Cl)cc1Cl,[M+H]+,447623,447625,257.02429,61,20.0,OC(Cn1ccnc1)c1ccc(Cl)cc1Cl,7 +pos,test,6091,POS-C040600,OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F,[M+H]+,38048,38050,307.11134,13,20.0,OC(Cn1cncn1)(Cn1cncn1)c1c(F)cc(F)cc1,15 +pos,test,6092,POS-C040604,OC(c1ccccc1)(c1ccccc1)C1CCNCC1,[M+H]+,530762,530764,268.16959,63,60.0,OC(c1ccccc1)(c1ccccc1)C1CCNCC1,4 +pos,test,6093,POS-C040605,OC(c1ccccc1)(c1ccccc1)[C@@H]1CCCN1,[M+H]+,524225,524227,254.15394,68,60.0,OC(c1ccccc1)(c1ccccc1)[C@@H]1CCCN1,7 +pos,test,6094,POS-C040608,OC(c1ccccc1)c1cnn(Cc2nc(CC3CC3)no2)c1,[M+H]+,171985,171987,311.15025,30,20.0,OC(c1ccccc1)c1cn(Cc2nc(CC3CC3)no2)nc1,4 +pos,test,6095,POS-C040617,OC1(CNc2nc3c(F)cccc3o2)CCCCC1,[M+H]+,68390,68392,265.13468,24,30.0,OC1(CNc2nc3c(cccc3F)o2)CCCCC1,4 +pos,test,6096,POS-C040621,OC1(Cc2cn(-c3ccc(Cl)c(Cl)c3)nn2)CCC1,[M+H]+,39297,39299,298.05084,150,20.0,OC1(Cc2cn(-c3cc(Cl)c(Cl)cc3)nn2)CCC1,4 +pos,test,6097,POS-C040626,OC1C=C2C3CN(Cc4cc5c(cc43)OCO5)C2CC1O,[M+H]+,132742,132744,288.12303,103,60.0,OC1C=C2C3CN(Cc4cc5c(cc43)OCO5)C2CC1O,7 +pos,test,6098,POS-C040628,OC1CCC(Nc2ccc(Br)cn2)CC1,[M+H]+,16146,16148,271.04405,34,60.0,OC1CCC(Nc2ncc(Br)cc2)CC1,4 +pos,test,6099,POS-C040629,OC1CCC(Nc2cnc3cc(F)c(F)cc3n2)CC1,[M+H]+,63287,63289,280.12559,11,20.0,OC1CCC(Nc2nc3cc(F)c(F)cc3nc2)CC1,7 +pos,test,6100,POS-C040634,OC1CCC([C@@H](O)C[C@H]2c3c(F)cccc3-c3cncn32)CC1,[M+H]+,220573,220575,317.16598,13,30.0,OC1CCC([C@@H](O)C[C@H]2c3c(cccc3F)-c3cncn32)CC1,6 +pos,test,6101,POS-C040644,OC1CN(c2nc3cc(C(F)(F)F)ccc3s2)C1,[M+H]+,20692,20694,275.04604,11,20.0,OC1CN(c2nc3cc(C(F)(F)F)ccc3s2)C1,7 +pos,test,6102,POS-C040649,OCC(CNCC(O)c1ccc(F)c(Br)c1)CC1CCCC1,[M+H]+,194030,194032,374.11255,14,20.0,OCC(CNCC(O)c1cc(Br)c(F)cc1)CC1CCCC1,4 +pos,test,6103,POS-C040651,OCC(F)(F)CN(Cc1ccccc1)Cc1ccccc1,[M+H]+,174375,174377,292.15075,21,60.0,OCC(F)(F)CN(Cc1ccccc1)Cc1ccccc1,7 +pos,test,6104,POS-C040662,OCC1CCN(c2nc3c(C(F)(F)F)cccc3s2)CC1,[M+H]+,63393,63395,317.09299,150,20.0,OCC1CCN(c2nc3c(C(F)(F)F)cccc3s2)CC1,7 +pos,test,6105,POS-C040663,OCC1CN(Cc2cnc(C3CC3)o2)CCC1O,[M+H]+,51108,51110,253.15467,13,20.0,OCC1CN(Cc2cnc(C3CC3)o2)CCC1O,4 +pos,test,6106,POS-C040664,OCC1CN(Cc2nc(-c3cccc(C(F)(F)F)c3)no2)c2ccccc21,[M+H]+,241238,241240,376.12674,121,20.0,OCC1CN(Cc2nc(-c3cc(C(F)(F)F)ccc3)no2)c2ccccc21,4 +pos,test,6107,POS-C040686,OCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO,[M+H]+,436502,436504,208.11795,24,20.0,OCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO,12 +pos,test,6108,POS-C040689,OCCNCc1cccc(OCc2ccc(Cl)cc2Cl)c1,[M+H]+,129407,129409,326.07091,81,20.0,OCCNCc1cc(OCc2c(Cl)cc(Cl)cc2)ccc1,7 +pos,test,6109,POS-C040697,OCCOC1CCN(c2ccnc3cc(C(F)(F)F)ccc23)CC1,[M+H]+,174404,174406,341.14714,6,20.0,OCCOC1CCN(c2c3ccc(C(F)(F)F)cc3ncc2)CC1,5 +pos,test,6110,POS-C040699,OCCOCCN1CCN(C(c2ccccc2)c2ccccc2)CC1,[M+H]+,488553,488555,341.22235,11,20.0,OCCOCCN1CCN(C(c2ccccc2)c2ccccc2)CC1,15 +pos,test,6111,POS-C040700,OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1,[M+H]+,319930,319932,384.17402,19,30.0,OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc23)CC1,31 +pos,test,6112,POS-C040708,OCCn1cc(Nc2nc(-c3cccnc3)nc3c2CCC3)cn1,[M+H]+,173160,173162,323.16148,15,20.0,OCCn1cc(Nc2nc(-c3cnccc3)nc3c2CCC3)cn1,5 +pos,test,6113,POS-C040716,OC[C@H](Cc1ccccc1)Nc1nc(Oc2ccc3c(c2)CCC3)nc2c1ncn2Cc1ccc(-c2ccccc2)cc1,[M+H]+,415801,415803,568.2707,20,45.0,OC[C@H](Cc1ccccc1)Nc1c2ncn(Cc3ccc(-c4ccccc4)cc3)c2nc(Oc2cc3c(cc2)CCC3)n1,7 +pos,test,6114,POS-C040722,OC[C@H]1O[C@@H](Oc2c(O)cc(O)cc2C=Cc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,[M+H]+,288617,288619,407.13366,7,20.0,OC[C@H]1O[C@@H](Oc2c(O)cc(O)cc2C=Cc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,4 +pos,test,6115,POS-C040727,OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(O[C@H]4CCOC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O,[M+H]+,356651,356653,451.15181,11,20.0,OC[C@H]1O[C@@H](c2cc(Cc3ccc(O[C@H]4CCOC4)cc3)c(Cl)cc2)[C@H](O)[C@@H](O)[C@@H]1O,4 +pos,test,6116,POS-C040728,OC[C@H]1O[C@@H](n2cnc3c(=S)nc[nH]c32)[C@H](O)[C@@H]1O,[M+H]+,502783,502785,285.0652,34,60.0,OC[C@H]1O[C@@H](n2cnc3c2[nH]cnc3=S)[C@H](O)[C@@H]1O,4 +pos,test,6117,POS-C040739,OC[C@H]1O[C@@H](n2cnc3c2ncn2ccnc32)C[C@@H]1O,[M+H]+,25659,25661,276.10911,70,20.0,OC[C@H]1O[C@@H](n2cnc3c2ncn2ccnc32)C[C@@H]1O,4 +pos,test,6118,POS-C040740,OC[C@H]1O[C@@H](n2cnc3cncnc32)[C@H](O)[C@@H]1O,[M+H]+,446922,446924,253.09313,33,20.0,OC[C@H]1O[C@@H](n2cnc3cncnc32)[C@H](O)[C@@H]1O,4 +pos,test,6119,POS-C040741,OC[C@H]1O[C@@H](n2ncc3c(O)ncnc32)[C@H](O)[C@@H]1O,[M+H]+,2905,2907,269.08804,19,60.0,OC[C@H]1O[C@@H](n2ncc3c(O)ncnc32)[C@H](O)[C@@H]1O,4 +pos,test,6120,POS-C040745,OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,[M+H]+,33688,33690,343.12349,7,20.0,OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,4 +pos,test,6121,POS-C040746,OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,[M+H]+,373197,373199,667.22913,9,15.0,OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,4 +pos,test,6122,POS-C040749,OCc1cc([C@@H](O)CNCCCCCCOCCOCc2c(Cl)cccc2Cl)ccc1O,[M+H]+,371753,371755,486.18086,34,20.0,OCc1c(O)ccc([C@@H](O)CNCCCCCCOCCOCc2c(Cl)cccc2Cl)c1,27 +pos,test,6123,POS-C040758,OCc1cnc(SCc2cccc(C(F)(F)F)c2)n1Cc1ccc2c(c1)OCO2,[M+H]+,276367,276369,423.09847,9,30.0,OCc1cnc(SCc2cccc(C(F)(F)F)c2)n1Cc1ccc2c(c1)OCO2,5 +pos,test,6124,POS-C040763,O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2Oc1nc2nc(-c3ccc(-c4ccccc4)cc3)c(Cl)cc2[nH]1,[M+H]+,362190,362192,450.12151,65,20.0,O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2Oc1nc2nc(-c3ccc(-c4ccccc4)cc3)c(Cl)cc2[nH]1,4 +pos,test,6125,POS-C040769,O[C@H]1CC(Cn2cccn2)C[C@@H]1NCc1ccc(-n2ccnn2)cc1,[M+H]+,226224,226226,339.19279,47,60.0,O[C@H]1CC(Cn2cccn2)C[C@@H]1NCc1ccc(-n2ccnn2)cc1,7 +pos,test,6126,POS-C040774,O[C@H]1CC(Cn2cccn2)C[C@@H]1Nc1ccnc2ccccc12,[M+H]+,218320,218322,309.17099,85,45.0,O[C@H]1CC(Cn2cccn2)C[C@@H]1Nc1ccnc2ccccc12,7 +pos,test,6127,POS-C040777,O[C@H]1CC(Cn2ccnc2)C[C@@H]1Nc1nccc2c(Br)cncc12,[M+H]+,169869,169871,388.07675,127,20.0,O[C@H]1CC(Cn2ccnc2)C[C@@H]1Nc1nccc2c(Br)cncc12,4 +pos,test,6128,POS-C040783,Oc1c(Br)cc(Br)c2cccnc12,[M+H]+,443738,443740,301.88106,44,20.0,Oc1c(Br)cc(Br)c2cccnc12,11 +pos,test,6129,POS-C040785,Oc1c(C(c2ccsc2)N2CCCCC2)sc2ncnn12,[M+H]+,67395,67397,321.08383,24,30.0,Oc1c(C(c2ccsc2)N2CCCCC2)sc2ncnn12,7 +pos,test,6130,POS-C040818,Oc1ccc(-c2nc3ccccc3n2Cc2ccccc2)cc1,[M+H]+,275433,275435,301.13354,20,20.0,Oc1ccc(-c2nc3ccccc3n2Cc2ccccc2)cc1,7 +pos,test,6131,POS-C040822,Oc1ccc(CC2NCCc3cc(O)c(O)cc32)cc1,[M+H]+,132537,132539,272.12812,15,20.0,Oc1ccc(CC2NCCc3cc(O)c(O)cc32)cc1,7 +pos,test,6132,POS-C040823,Oc1ccc(Cl)c2cccnc12,[M+H]+,444017,444019,180.02107,93,20.0,Oc1c2ncccc2c(Cl)cc1,4 +pos,test,6133,POS-C040829,Oc1ccc2c(c1)C(NC1CCC(O)CC1)CCC2,[M+H]+,151879,151881,262.18016,114,20.0,Oc1cc2c(cc1)CCCC2NC1CCC(O)CC1,4 +pos,test,6134,POS-C040831,Oc1ccc2c3c1O[C@H]1c4[nH]c5c(c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314)C[C@@]1(O)[C@H]2Cc3ccc(O)c4c3[C@@]1(CCN2CC1CC1)[C@H]5O4,[M+H]+,419513,419515,662.32246,7,60.0,Oc1c2O[C@H]3c4c(C[C@@]5(O)[C@H]6Cc(c2[C@@]35CCN6CC2CC2)cc1)c1c([nH]4)[C@@H]2Oc3c(O)ccc4c3[C@@]23CCN(CC2CC2)[C@H](C4)[C@]3(O)C1,3 +pos,test,6135,POS-C040842,Oc1cccc(Nc2ncc(F)c(Nc3cccc(O)c3)n2)c1,[M+H]+,119272,119274,313.10953,3,20.0,Oc1cccc(Nc2ncc(F)c(Nc3cc(O)ccc3)n2)c1,5 +pos,test,6136,POS-C040844,Oc1ccccc1C(=S)N1CCCC1,[M+H]+,15357,15359,208.07906,12,20.0,Oc1ccccc1C(=S)N1CCCC1,4 +pos,test,6137,POS-C040854,S=C(NCCN1CCOCC1)Nc1ccc(Cl)c(Cl)c1,[M+H]+,46411,46413,334.05421,8,60.0,S=C(NCCN1CCOCC1)Nc1ccc(Cl)c(Cl)c1,4 +pos,test,6138,POS-C040858,S=C(NCc1cccc(Cl)c1)Nc1ccc(Cl)cc1,[M+H]+,57133,57135,311.0171,79,20.0,S=C(NCc1cccc(Cl)c1)Nc1ccc(Cl)cc1,4 +pos,test,6139,POS-C040866,S=C1NCN(CCc2ccccc2)CN1CC1CCCO1,[M+H]+,151226,151228,306.16346,20,20.0,S=C1NCN(CCc2ccccc2)CN1CC1CCCO1,9 +pos,test,6140,POS-C040880,[N-]=[N+]=NCCCC[C@H](N)C(=O)O,[M+H]+,428824,428826,173.1033,90,20.0,[N-]=[N+]=NCCCC[C@H](N)C(=O)O,4 +pos,test,6141,POS-C040890,[O-][n+]1cccc(/C(Cl)=N/OCC(O)CN2CCCCC2)c1,[M+H]+,75091,75093,314.1266,29,60.0,[O-][n+]1cccc(/C(Cl)=N/OCC(O)CN2CCCCC2)c1,7 +pos,test,6142,POS-C040898,c1cc(-c2nc(C3(c4ccncc4)CCC3)no2)ccn1,[M+H]+,461574,461576,279.12404,112,20.0,c1nccc(-c2nc(C3(c4ccncc4)CCC3)no2)c1,7 +pos,test,6143,POS-C040912,c1cc(CN2CCN(c3nc(C4CC4)nc4c3CCC4)CC2)ccn1,[M+H]+,295330,295332,336.21827,14,20.0,c1cc(CN2CCN(c3nc(C4CC4)nc4c3CCC4)CC2)ccn1,5 +pos,test,6144,POS-C040916,c1cc(N2CCN(Cc3nc4c(s3)CCC4)CC2)nnc1C1CC1,[M+H]+,229574,229576,342.17469,149,20.0,c1cc(N2CCN(Cc3nc4c(s3)CCC4)CC2)nnc1C1CC1,7 +pos,test,6145,POS-C040917,c1cc(N2CCN(c3nccs3)CC2)nc(N2CCCC2)n1,[M+H]+,514500,514502,317.15429,150,20.0,c1cc(N2CCN(c3nccs3)CC2)nc(N2CCCC2)n1,5 +pos,test,6146,POS-C040918,c1cc(N2CCNCC2)c2ccsc2c1,[M+H]+,26917,26919,219.09504,44,45.0,c1cc(N2CCNCC2)c2ccsc2c1,7 +pos,test,6147,POS-C040929,c1cc2c(NC3CCN(CC4CCOC4)CC3)ncnn2c1,[M+H]+,151325,151327,302.19754,54,30.0,c1cn2ncnc(NC3CCN(CC4CCOC4)CC3)c2c1,4 +pos,test,6148,POS-C040952,c1ccc(-c2cc(OCC3CCN(c4cnccn4)CC3)ncn2)cc1,[M+H]+,285334,285336,348.18189,13,15.0,c1ccc(-c2cc(OCC3CCN(c4cnccn4)CC3)ncn2)cc1,4 +pos,test,6149,POS-C040970,c1ccc(-c2nc(-c3ccnc(N4CCOCC4)c3)no2)nc1,[M+H]+,461894,461896,310.12985,106,20.0,c1ccc(-c2nc(-c3ccnc(N4CCOCC4)c3)no2)nc1,7 +pos,test,6150,POS-C040974,c1ccc(-c2nc(N3CCNCC3)nc3ccccc23)cc1,[M+H]+,211274,211276,291.16042,82,60.0,c1ccc(-c2nc(N3CCNCC3)nc3ccccc23)cc1,7 +pos,test,6151,POS-C040986,c1ccc(-c2nnc(CN3CCN(c4ccccc4)CC3)o2)cc1,[M+H]+,253818,253820,321.17099,66,20.0,c1ccc(-c2nnc(CN3CCN(c4ccccc4)CC3)o2)cc1,7 +pos,test,6152,POS-C040992,c1ccc(-c2noc(CCN3CCCC(c4n[nH]c(C5CC5)n4)C3)n2)cc1,[M+H]+,293553,293555,365.20844,23,30.0,c1ccc(-c2noc(CCN3CCCC(c4n[nH]c(C5CC5)n4)C3)n2)cc1,7 +pos,test,6153,POS-C041001,c1ccc(-n2ncc3c(N4CCC(c5ccccn5)C4)ncnc32)cc1,[M+H]+,537757,537759,343.16657,22,45.0,c1ccc(-n2ncc3c(N4CCC(c5ccccn5)C4)ncnc32)cc1,4 +pos,test,6154,POS-C041007,c1ccc(-n2nnnc2SCc2nc3ccccc3[nH]2)cc1,[M+H]+,84478,84480,309.09169,110,20.0,c1ccc(-n2nnnc2SCc2nc3ccccc3[nH]2)cc1,7 +pos,test,6155,POS-C041017,c1ccc(C2CCN(c3ncnc4[nH]ccc34)CC2)nc1,[M+H]+,131616,131618,280.15567,57,60.0,c1ccc(C2CCN(c3c4cc[nH]c4ncn3)CC2)nc1,7 +pos,test,6156,POS-C041030,c1ccc(CCc2nn3c(-c4ccccn4)nnc3s2)cc1,[M+H]+,119608,119610,308.09644,58,20.0,c1ccc(CCc2nn3c(-c4ccccn4)nnc3s2)cc1,7 +pos,test,6157,POS-C041037,c1ccc(CN(CCN(Cc2ccccn2)Cc2ccccn2)Cc2ccccn2)nc1,[M+H]+,386410,386412,425.24482,6,30.0,c1ccc(CN(CCN(Cc2ccccn2)Cc2ccccn2)Cc2ccccn2)nc1,12 +pos,test,6158,POS-C041047,c1ccc(CN2CCCC(Nc3ncnc4c3CCC4)C2)nc1,[M+H]+,228917,228919,310.20262,150,45.0,c1ccc(CN2CCCC(Nc3ncnc4c3CCC4)C2)nc1,6 +pos,test,6159,POS-C041048,c1ccc(CN2CCCCC23CCNC3)cc1,[M+H]+,109997,109999,231.18558,30,20.0,c1ccc(CN2CCCCC23CCNC3)cc1,12 +pos,test,6160,POS-C041061,c1ccc(CNc2ncnc3nc[nH]c23)cc1,[M+H]+,22799,22801,226.10872,8,60.0,c1ccc(CNc2c3[nH]cnc3ncn2)cc1,7 +pos,test,6161,POS-C041084,c1ccc(Cn2c(CSc3nnnn3C3CCCCC3)nc3ccccc32)cc1,[M+H]+,338589,338591,405.18559,5,30.0,c1ccc(Cn2c(CSc3nnnn3C3CCCCC3)nc3ccccc32)cc1,7 +pos,test,6162,POS-C041096,c1ccc(N2CC3CCN(c4cnc5ccccc5n4)C3C2)nc1,[M+H]+,249998,250000,318.17132,150,20.0,c1ccc(N2CC3CCN(c4cnc5ccccc5n4)C3C2)nc1,9 +pos,test,6163,POS-C041102,c1ccc(N2CC3CN(c4ccc5nncn5n4)CC3C2)cc1,[M+H]+,173072,173074,307.16657,24,45.0,c1ccc(N2CC3CN(c4ccc5nncn5n4)CC3C2)cc1,4 +pos,test,6164,POS-C041103,c1ccc(N2CC3CN(c4ncnc5nc[nH]c45)CC3C2)cc1,[M+H]+,173109,173111,307.16657,108,20.0,c1ccc(N2CC3CN(c4ncnc5nc[nH]c45)CC3C2)cc1,12 +pos,test,6165,POS-C041114,c1ccc(N=c2scc(-c3ccccc3)n2Cc2cccnc2)cc1,[M+H]+,304400,304402,344.1216,150,20.0,c1ccc(N=c2scc(-c3ccccc3)n2Cc2cccnc2)cc1,12 +pos,test,6166,POS-C041118,c1ccc(Nc2c(-c3ccc(N4CCOCC4)cc3)nc3ccccn23)cc1,[M+H]+,491837,491839,371.18664,34,60.0,c1ccc(Nc2c(-c3ccc(N4CCOCC4)cc3)nc3ccccn23)cc1,4 +pos,test,6167,POS-C041119,c1ccc(Nc2ccccc2)cc1,[M+H]+,22614,22616,170.09642,28,60.0,c1ccc(Nc2ccccc2)cc1,7 +pos,test,6168,POS-C041126,c1ccc(OCC2CCN(c3cnc4ccccc4n3)C2)nc1,[M+H]+,211549,211551,307.15534,150,20.0,c1ccc(OCC2CCN(c3cnc4ccccc4n3)C2)nc1,7 +pos,test,6169,POS-C041141,c1ccc(Sc2cccc3ccccc23)c(CNC2=NCCN2)c1,[M+H]+,280504,280506,334.13725,16,60.0,c1ccc(Sc2cccc3ccccc23)c(CNC2=NCCN2)c1,7 +pos,test,6170,POS-C041144,c1ccc([C@H]2CN3CCSC3=N2)cc1,[M+H]+,13568,13570,205.07939,96,20.0,c1ccc([C@H]2CN3CCSC3=N2)cc1,11 +pos,test,6171,POS-C041152,c1ccc2[nH]c(CSc3nnnn3C3CCCCC3)nc2c1,[M+H]+,101428,101430,315.13864,31,60.0,c1ccc2[nH]c(CSc3nnnn3C3CCCCC3)nc2c1,7 +pos,test,6172,POS-C041170,c1ccc2c(N3CCN(Cc4ccncc4)CC3)nsc2c1,[M+H]+,468176,468178,311.13249,23,20.0,c1ccc2c(N3CCN(Cc4ccncc4)CC3)nsc2c1,7 +pos,test,6173,POS-C041174,c1ccc2c(N3CCN(c4ncnc5c4CCC5)CC3)nsc2c1,[M+H]+,529793,529795,338.14339,6,15.0,c1ccc2c(N3CCN(c4ncnc5c4CCC5)CC3)nsc2c1,4 +pos,test,6174,POS-C041176,c1ccc2c(c1)C(=NNc1nncc3ccccc13)c1ccccc1-2,[M+H]+,302642,302644,323.12912,40,20.0,c1ccc2c(c1)C(=NNc1nncc3ccccc13)c1ccccc1-2,15 +pos,test,6175,POS-C041177,c1ccc2c(c1)CCC2Cc1nc(C2CCCN2)no1,[M+H]+,137703,137705,270.16009,14,60.0,c1ccc2c(c1)CCC2Cc1nc(C2CCCN2)no1,8 +pos,test,6176,POS-C041178,c1ccc2c(c1)CCC2c1noc(CCC2CCCNC2)n1,[M+H]+,227275,227277,298.19139,8,20.0,c1ccc2c(c1)CCC2c1noc(CCC2CCCNC2)n1,7 +pos,test,6177,POS-C041179,c1ccc2c(c1)CCCC2C1=NCCN1,[M+H]+,45403,45405,201.13862,90,60.0,c1ccc2c(c1)CCCC2C1=NCCN1,11 +pos,test,6178,POS-C041182,c1ccc2c(c1)CCC[C@H]2Nc1nc2ccccc2[nH]1,[M+H]+,167097,167099,264.14952,12,20.0,c1ccc2c(c1)CCC[C@H]2Nc1nc2ccccc2[nH]1,7 +pos,test,6179,POS-C041197,c1ccc2c(c1)[nH]c1cnccc12,[M+H]+,20174,20176,169.07602,150,20.0,c1ccc2c(c1)[nH]c1c2ccnc1,4 +pos,test,6180,POS-C041210,c1ccc2nc(-c3nn4c(C5CCCCC5)nnc4s3)ccc2c1,[M+H]+,208092,208094,336.12774,26,60.0,c1ccc2nc(-c3nn4c(C5CCCCC5)nnc4s3)ccc2c1,4 +pos,test,6181,POS-C041227,c1ccc2oc(N3CCN(Cc4csc(C5CC5)n4)CC3)nc2c1,[M+H]+,219468,219470,341.14306,115,20.0,c1ccc2oc(N3CCN(Cc4csc(C5CC5)n4)CC3)nc2c1,7 +pos,test,6182,POS-C041235,c1cn(-c2cc(N3CCC4(CCOC4)C3)ncn2)cn1,[M+H]+,69634,69636,272.15059,117,60.0,c1cn(-c2cc(N3CCC4(CCOC4)C3)ncn2)cn1,5 +pos,test,6183,POS-C041237,c1cn(Cc2cc(Cn3ccnc3)cc(Cn3ccnc3)c2)cn1,[M+H]+,211944,211946,319.16657,43,45.0,c1cn(Cc2cc(Cn3ccnc3)cc(Cn3ccnc3)c2)cn1,12 +pos,test,6184,POS-C041238,c1cn([C@@H]2COC[C@@H]2NC2CCC3(CCCCC3)CC2)nn1,[M+H]+,197062,197064,305.23359,121,20.0,c1cn([C@@H]2COC[C@@H]2NC2CCC3(CCCCC3)CC2)nn1,7 +pos,test,6185,POS-C041240,c1cn2nc(OCC3CCN(c4ccn5nccc5n4)CC3)ccc2n1,[M+H]+,529886,529888,350.17238,40,60.0,c1cn2nc(OCC3CCN(c4ccn5nccc5n4)CC3)ccc2n1,7 +pos,test,6186,POS-C041242,c1cnc(-c2nn3c(CN4CCCCC4)nnc3s2)cn1,[M+H]+,43970,43972,302.11824,24,20.0,c1cnc(-c2nn3c(CN4CCCCC4)nnc3s2)cn1,4 +pos,test,6187,POS-C041244,c1cnc(N2CC3CN(Cc4nc5c(s4)CCC5)CC3C2)nc1,[M+H]+,469751,469753,328.15904,5,60.0,c1cnc(N2CC3CN(Cc4nc5c(s4)CCC5)CC3C2)nc1,7 +pos,test,6188,POS-C041260,c1cnc(SCCCNCc2ccc3c(c2)OCO3)nc1,[M+H]+,96362,96364,304.11142,14,20.0,c1cnc(SCCCNCc2ccc3c(c2)OCO3)nc1,7 +pos,test,6189,POS-C041271,c1cnc2nc(C3CCN(c4ccc5nncn5n4)CC3)ccc2c1,[M+H]+,208118,208120,332.16182,26,45.0,c1cnc2nc(C3CCN(c4ccc5nncn5n4)CC3)ccc2c1,4 +pos,test,6190,POS-C041280,c1cncc(-c2ccnc3nc(-c4c[nH]c5ccccc45)nn23)c1,[M+H]+,198547,198549,313.11962,33,60.0,c1cncc(-c2ccnc3nc(-c4c[nH]c5ccccc45)nn23)c1,3 +pos,test,6191,POS-C041288,c1cncc(C2CCCN2c2nc(C3CC3)ns2)c1,[M+H]+,67416,67418,273.11684,26,20.0,c1cc(C2CCCN2c2nc(C3CC3)ns2)cnc1,7 +pos,test,6192,POS-C041303,c1coc(-c2ccnc3nc(CCCc4c[nH]c5ccccc45)nn23)c1,[M+H]+,481657,481659,344.15059,31,60.0,c1coc(-c2ccnc3nc(CCCc4c[nH]c5ccccc45)nn23)c1,7 +pos,test,6193,POS-C041311,c1coc(CN(Cc2ccco2)c2ncnc3c2oc2ccccc23)c1,[M+H]+,274821,274823,346.11862,40,60.0,c1coc(CN(Cc2ccco2)c2ncnc3c2oc2ccccc23)c1,7 +pos,test,6194,POS-C041314,c1coc(Cn2ccnc2SCc2n[nH]c3c2CCCC3)c1,[M+H]+,518028,518030,315.12741,44,60.0,c1coc(Cn2ccnc2SCc2n[nH]c3c2CCCC3)c1,7 +pos,test,6195,POS-C041316,c1csc(-c2nn3c(C4COc5ccccc5O4)nnc3s2)c1,[M+H]+,81265,81267,343.03179,96,20.0,c1csc(-c2nn3c(C4COc5ccccc5O4)nnc3s2)c1,7 +pos,test,6196,POS-C041328,c1nc(N2CC(N3CC4CCCC4C3)C2)c2ccsc2n1,[M+H]+,144236,144238,301.14814,122,20.0,c1nc(N2CC(N3CC4CCCC4C3)C2)c2ccsc2n1,7 +pos,test,6197,POS-C041334,c1nc(NC2CCN(C3CCOCC3)C2)c2sccc2n1,[M+H]+,107048,107050,305.14306,38,45.0,c1nc(NC2CCN(C3CCOCC3)C2)c2sccc2n1,7 +pos,test,6198,POS-C041337,c1nc(SCc2ccc3c(c2)OCO3)c2c3c(sc2n1)CCCC3,[M+H]+,204072,204074,357.0726,17,20.0,c1nc2c(c(SCc3cc4c(cc3)OCO4)n1)c1c(CCCC1)s2,7 +pos,test,6199,POS-C041338,c1nc2c(c(N3CCN(c4ncnc5[nH]ccc45)CC3)n1)CCC2,[M+H]+,177771,177773,322.17747,40,20.0,c1nc2c(c(N3CCN(c4ncnc5[nH]ccc45)CC3)n1)CCC2,7 +pos,test,6200,POS-C041344,c1ncc2[nH]cnc2n1,[M+H]+,427350,427352,121.05087,48,20.0,c1ncc2[nH]cnc2n1,4 +pos,test,6201,POS-C041345,c1nn(C2CCOCC2)cc1Nc1ncc2nnn(-c3ccc4cn[nH]c4c3)c2n1,[M+H]+,245932,245934,403.17378,72,30.0,c1nn(C2CCOCC2)cc1Nc1ncc2nnn(-c3cc4c(cc3)cn[nH]4)c2n1,7 diff --git a/queries/pos_test_queries.csv.gz b/queries/pos_test_queries.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..33e621b70fe39fd43a89a5c3b8189847e5215d10 --- /dev/null +++ b/queries/pos_test_queries.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:839bcfaaed05f8a38638385c01df776626156d43127f40a61ccdfe7c197c9fc9 +size 238703 diff --git a/queries/pos_val_queries.csv b/queries/pos_val_queries.csv new file mode 100644 index 0000000000000000000000000000000000000000..66c8262476833b7d5ee2b0631dedf32d95558f41 --- /dev/null +++ b/queries/pos_val_queries.csv @@ -0,0 +1,6203 @@ +polarity,split,query_index,compound_id,canonical_isomeric_smiles,adduct,msnlib_csv_data_row,msnlib_csv_line,precursor_mz,n_peaks,collision_energy,source_smiles_raw,n_library_positives +pos,val,0,POS-C000008,Brc1cc2ncnc(NCCN3CCOCC3)c2s1,[M+H]+,27320,27322,343.02227,14,30.0,Brc1cc2ncnc(NCCN3CCOCC3)c2s1,7 +pos,val,1,POS-C000011,Brc1ccc(-c2ccnc3nc(-c4ccco4)nn23)s1,[M+H]+,54001,54003,346.95967,22,60.0,Brc1ccc(-c2ccnc3nc(-c4ccco4)nn23)s1,4 +pos,val,2,POS-C000015,Brc1ccc(-c2csc(N3CCCCCC3)n2)cc1,[M+H]+,94896,94898,337.03686,39,60.0,Brc1ccc(-c2csc(N3CCCCCC3)n2)cc1,5 +pos,val,3,POS-C000030,Brc1ccc(CSc2ccc(-n3cccn3)nn2)cc1,[M+H]+,55986,55988,346.99606,3,20.0,Brc1ccc(CSc2ccc(-n3cccn3)nn2)cc1,4 +pos,val,4,POS-C000043,Brc1ccc2nc(N3CC(COc4cccnc4)C3)ncc2c1,[M+H]+,160950,160952,371.0502,39,30.0,Brc1cc2cnc(N3CC(COc4cnccc4)C3)nc2cc1,7 +pos,val,5,POS-C000049,Brc1ccc2ncnc(NC3CCCCCC3)c2c1,[M+H]+,98035,98037,320.07569,22,20.0,Brc1ccc2ncnc(NC3CCCCCC3)c2c1,7 +pos,val,6,POS-C000061,Brc1cnc(N2CC(n3cnc4ccccc43)C2)nc1,[M+H]+,453362,453364,330.03488,110,20.0,Brc1cnc(N2CC(n3cnc4ccccc43)C2)nc1,4 +pos,val,7,POS-C000062,Brc1cnc(N2CCC(c3ccsc3)CC2)nc1,[M+H]+,507306,507308,324.01646,23,60.0,Brc1cnc(N2CCC(c3ccsc3)CC2)nc1,4 +pos,val,8,POS-C000065,Brc1cnc(NCC(c2ccco2)c2ccco2)nc1,[M+H]+,57005,57007,334.01856,93,20.0,Brc1cnc(NCC(c2ccco2)c2ccco2)nc1,4 +pos,val,9,POS-C000067,Brc1cnc(NCc2cn(-c3ccncc3)nn2)nc1,[M+H]+,21484,21486,332.02538,90,20.0,Brc1cnc(NCc2cn(-c3ccncc3)nn2)nc1,4 +pos,val,10,POS-C000068,Brc1cnc(OC2(c3nccs3)COC2)nc1,[M+H]+,7552,7554,313.95934,23,20.0,Brc1cnc(OC2(c3nccs3)COC2)nc1,9 +pos,val,11,POS-C000075,Brc1cnccc1OC1CCN(C2CCCC2)C1,[M+H]+,72872,72874,311.07535,18,20.0,Brc1cnccc1OC1CCN(C2CCCC2)C1,7 +pos,val,12,POS-C000081,Brc1cnn(CC2CN(CC3COCCO3)C2)c1,[M+H]+,450601,450603,316.06552,10,20.0,Brc1cnn(CC2CN(CC3COCCO3)C2)c1,4 +pos,val,13,POS-C000082,Brc1cnn(CC2CN(CCOc3ccccc3)C2)c1,[M+H]+,458575,458577,336.0706,64,60.0,Brc1cnn(CC2CN(CCOc3ccccc3)C2)c1,7 +pos,val,14,POS-C000114,C#CCOC(=O)[C@@H](C)Oc1ccc(Oc2ncc(Cl)cc2F)cc1,[M+H]+,157296,157298,350.05899,9,20.0,C#CCOC(=O)[C@@H](C)Oc1ccc(Oc2c(F)cc(Cl)cn2)cc1,4 +pos,val,15,POS-C000116,C#CCO[C@@H]1Cc2ccccc2[C@@H]1NC(=O)[C@@H]1CCCN1,[M+H]+,179734,179736,285.15975,115,20.0,C#CCO[C@@H]1Cc2ccccc2[C@@H]1NC(=O)[C@@H]1CCCN1,15 +pos,val,16,POS-C000125,C#C[C@@]1(O)[C@@H](CO)O[C@@H](n2ccc(N)nc2=O)[C@@H]1O,[M+H]+,504491,504493,268.0928,42,20.0,C#C[C@@]1(O)[C@@H](CO)O[C@@H](n2ccc(N)nc2=O)[C@@H]1O,14 +pos,val,17,POS-C000130,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C,[M+H]+,297262,297264,299.20056,26,20.0,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C,7 +pos,val,18,POS-C000131,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CC,[M+H]+,488709,488711,313.21621,17,60.0,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CC,13 +pos,val,19,POS-C000134,C#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=C/C(=N/O)CC[C@@H]4[C@H]3CC[C@@]21CC,[M+H]+,359865,359867,370.23767,150,20.0,C#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=C/C(=N/O)CC[C@@H]4[C@H]3CC[C@@]21CC,7 +pos,val,20,POS-C000140,C#Cc1cccc(Nc2ncnc3cc(OC)c(OCCCCCCC(=O)NO)cc23)c1,[M+H]+,367408,367410,435.20268,17,60.0,C#Cc1cc(Nc2ncnc3cc(OC)c(OCCCCCCC(=O)NO)cc23)ccc1,7 +pos,val,21,POS-C000143,C#Cc1cccc(Nc2ncnc3cc4c(cc23)OCCOCCOCCO4)c1,[M+H]+,332829,332831,392.16048,6,20.0,C#Cc1cc(Nc2ncnc3cc4c(cc23)OCCOCCOCCO4)ccc1,28 +pos,val,22,POS-C000149,C(#Cc1ccccc1)CNc1ccc(-n2cncn2)cc1,[M+H]+,159864,159866,275.12912,59,60.0,C(#Cc1ccccc1)CNc1ccc(-n2cncn2)cc1,7 +pos,val,23,POS-C000150,C(#Cc1nc2ncccc2nc1OCCN1CCCC1)c1ccccc1,[M+H]+,308893,308895,345.17099,9,20.0,C(#Cc1c(OCCN2CCCC2)nc2cccnc2n1)c1ccccc1,7 +pos,val,24,POS-C000152,C(=N/NC1=NCCN1)\c1c2ccccc2c(/C=N/NC2=NCCN2)c2ccccc12,[M+H]+,334812,334814,399.20402,9,20.0,C(=N/NC1=NCCN1)\c1c2ccccc2c(/C=N/NC2=NCCN2)c2ccccc12,2 +pos,val,25,POS-C000171,C/C(=C\C(=O)Nc1ccccc1C(=O)O)c1ccc2ccccc2c1,[M+H]+,304563,304565,332.12812,4,20.0,C/C(=C\C(=O)Nc1ccccc1C(=O)O)c1cc2ccccc2cc1,4 +pos,val,26,POS-C000178,C/C(=C\CNc1ncnc2nc[nH]c12)CO,[M+H]+,447018,447020,220.11929,40,60.0,C/C(=C\CNc1ncnc2nc[nH]c12)CO,15 +pos,val,27,POS-C000179,C/C(=C\CO)CC/C=C(\C)C(=O)O[C@H]1[C@H](OC2OC=C(C(=O)O)C3CCC(C)(O)C23)O[C@H](CO)[C@@H](O)[C@@H]1O,[M+H]+,551826,551828,543.2436,14,30.0,C/C(=C\CO)CC/C=C(\C)C(=O)O[C@H]1[C@H](OC2OC=C(C(=O)O)C3CCC(C)(O)C23)O[C@H](CO)[C@@H](O)[C@@H]1O,4 +pos,val,28,POS-C000193,C/C(=N\NC(=O)C1C2CCCCC21)c1ccc(Br)cc1,[M+H]+,136494,136496,335.07535,105,20.0,C/C(=N\NC(=O)C1C2CCCCC21)c1ccc(Br)cc1,4 +pos,val,29,POS-C000216,C/C(=N\NC(=O)c1cc(C(C)C)cc(C(C)C)c1O)c1ccco1,[M+H]+,264203,264205,329.18597,88,20.0,C/C(=N\NC(=O)c1cc(C(C)C)cc(C(C)C)c1O)c1ccco1,4 +pos,val,30,POS-C000218,C/C(=N\NC(=O)c1ccc(-c2ccccc2)cc1)c1ccco1,[M+H]+,241542,241544,305.12845,24,30.0,C/C(=N\NC(=O)c1ccc(-c2ccccc2)cc1)c1ccco1,7 +pos,val,31,POS-C000224,C/C(=N\NC(=O)c1cccc(F)c1)c1ccc2c(c1)OCO2,[M+H]+,119153,119155,301.0983,34,30.0,C/C(=N\NC(=O)c1cccc(F)c1)c1ccc2c(c1)OCO2,7 +pos,val,32,POS-C000257,C/C(CC(=O)Nc1ccc(I)cc1)=N\NC(=O)c1cccnc1,[M+H]+,123811,123813,423.03125,19,15.0,C/C(CC(=O)Nc1ccc(I)cc1)=N\NC(=O)c1cccnc1,4 +pos,val,33,POS-C000273,C/C=C(/C)C(=O)OC(COc1c2occc2cc2ccc(=O)oc12)C(C)(C)O,[M+H]+,542313,542315,387.14383,19,15.0,C/C=C(/C)C(=O)OC(COc1c2oc(=O)ccc2cc2c1occ2)C(C)(C)O,4 +pos,val,34,POS-C000276,C/C=C(/C)C(=O)O[C@H]1C(C)=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]12O)[C@H]1[C@@H](C[C@H]3C)C1(C)C,[M+H]+,381973,381975,431.24282,149,60.0,C/C=C(/C)C(=O)O[C@H]1C(C)=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]12O)[C@H]1[C@@H](C[C@H]3C)C1(C)C,14 +pos,val,35,POS-C000288,C/C=C(\C)C(=O)OCC1OC(OC2OC(COC(=O)/C(C)=C/C)C(OC3OC(CO)C(OC(=O)/C(C)=C/C)C(OC(=O)/C(C)=C/C)C3O)C(O)C2O)C(O)C(O)C1OC1OC(CO)C(OC(=O)/C(C)=C/C)C(OC(=O)/C(C)=C/C)C1O,[M+H]+,557019,557021,1159.48032,6,20.0,C/C=C(\C)C(=O)OCC1OC(OC2OC(COC(=O)/C(C)=C/C)C(OC3OC(CO)C(OC(=O)/C(C)=C/C)C(OC(=O)/C(C)=C/C)C3O)C(O)C2O)C(O)C(O)C1OC1OC(CO)C(OC(=O)/C(C)=C/C)C(OC(=O)/C(C)=C/C)C1O,3 +pos,val,36,POS-C000289,C/C=C(\C)C(=O)O[C@@H]1[C@@H](C)[C@]2(O)[C@@H]3C=C(C)C(=O)[C@H]3CC(CO)=C[C@H]2C2C(C)(C)[C@@]21OC(=O)C(C)CC,[M+H]+,407033,407035,515.30033,150,20.0,C/C=C(\C)C(=O)O[C@@H]1[C@@H](C)[C@]2(O)[C@@H]3C=C(C)C(=O)[C@H]3CC(CO)=C[C@H]2C2C(C)(C)[C@@]21OC(=O)C(C)CC,4 +pos,val,37,POS-C000313,C/C=C/C=C/C=C/C(=O)O[C@@H]1[C@@H](OC)C2=C(C(=O)N(C(CCC(=O)O)C(=O)O)C2)[C@@]2(C)CCCC(C)(C)[C@H]12,[M+H]+,553616,553618,530.27484,150,20.0,C/C=C/C=C/C=C/C(=O)O[C@@H]1[C@@H](OC)C2=C(C(=O)N(C(CCC(=O)O)C(=O)O)C2)[C@@]2(C)CCCC(C)(C)[C@H]12,7 +pos,val,38,POS-C000320,C/C=C/CCCCC(=O)C(C)C(=O)N1CCCC1CO,[M+H]+,154762,154764,282.20637,29,60.0,C/C=C/CCCCC(=O)C(C)C(=O)N1CCCC1CO,7 +pos,val,39,POS-C000331,C/C=C1/CN2CC[C@]34C(=Nc5ccccc53)[C@@H]2C[C@@H]1[C@H]4C(=O)OC,[M+H]+,286858,286860,323.1754,20,45.0,C/C=C1/CN2CC[C@]34C(=Nc5ccccc53)[C@@H]2C[C@@H]1[C@H]4C(=O)OC,5 +pos,val,40,POS-C000332,C/C=C1/CN2CCc3c([nH]c4ccccc34)[C@@H]2C[C@@H]1/C(=C/OC)C(=O)OC,[M+H]+,340808,340810,367.20162,118,20.0,C/C=C1/CN2CCc3c([nH]c4ccccc34)[C@@H]2C[C@@H]1/C(=C/OC)C(=O)OC,7 +pos,val,41,POS-C000337,C/C=C1\C(=O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,[M+H]+,488736,488738,313.21621,11,20.0,C/C=C1\C(=O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,4 +pos,val,42,POS-C000354,C1CCC(n2nnnc2N2CCC(C3CC3)C2)CC1,[M+H]+,78743,78745,262.20262,68,60.0,C1CCC(n2nnnc2N2CCC(C3CC3)C2)CC1,7 +pos,val,43,POS-C000374,C=C(C)C(=O)O[C@H]1[C@@H]2[C@H](C)C(=O)O[C@@H]2C[C@@H](C)[C@@H]2C=CC(=O)[C@]21C,[M+H]+,266292,266294,333.16965,17,60.0,C=C(C)C(=O)O[C@H]1[C@@H]2[C@H](C)C(=O)O[C@@H]2C[C@@H](C)[C@@H]2C=CC(=O)[C@]21C,4 +pos,val,44,POS-C000375,C=C(C)C(CC=C(C)C)Cc1c(O)cc(O)c2c1OC(c1ccc(O)cc1OC)CC2=O,[M+H]+,387629,387631,439.21151,13,20.0,C=C(C)C(CC=C(C)C)Cc1c(O)cc(O)c2c1OC(c1ccc(O)cc1OC)CC2=O,7 +pos,val,45,POS-C000376,C=C(C)C(O)C(O)c1c(OC)ccc2ccc(=O)oc12,[M+H]+,513469,513471,277.10705,10,60.0,C=C(C)C(O)C(O)c1c2oc(=O)ccc2ccc1OC,4 +pos,val,46,POS-C000389,C=C(C)CSc1nnc2c(n1)[nH]c1ccccc12,[M+H]+,38926,38928,257.08554,37,20.0,C=C(C)CSc1nnc2c(n1)[nH]c1ccccc12,7 +pos,val,47,POS-C000392,C=C(C)[C@@H](O)Cc1c(OC)cc2oc(=O)ccc2c1OC,[M+H]+,136320,136322,291.1227,38,60.0,C=C(C)[C@@H](O)Cc1c(OC)cc2oc(=O)ccc2c1OC,7 +pos,val,48,POS-C000398,C=C(C)[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12,[M+H]+,500497,500499,1221.62626,31,20.0,C=C(C)[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12,4 +pos,val,49,POS-C000403,C=C(C)[C@H](CC=C(C)C)Cc1c(O)cc(O)c2c1O[C@H](c1ccc(O)cc1OC)CC2=O,[M+H]+,387633,387635,439.21151,19,30.0,C=C(C)[C@H](CC=C(C)C)Cc1c(O)cc(O)c2c1O[C@H](c1ccc(O)cc1OC)CC2=O,7 +pos,val,50,POS-C000404,C=C(C)[C@H](CC=C(C)C)Cc1c(O)cc(OC)c2c1O[C@H](c1ccc(O)cc1O)CC2=O,[M+H]+,387576,387578,439.21151,36,20.0,C=C(C)[C@H](CC=C(C)C)Cc1c2O[C@H](c3c(O)cc(O)cc3)CC(=O)c2c(OC)cc1O,4 +pos,val,51,POS-C000408,C=C(C)[C@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(OC)c(OC)cc4[C@@H]2C3=O)O1,[M+H]+,351708,351710,395.14891,39,30.0,C=C(C)[C@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(OC)c(OC)cc4[C@@H]2C3=O)O1,4 +pos,val,52,POS-C000420,C=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)C[C@@H]1CC#N,[M+H]+,410552,410554,604.25976,10,20.0,C=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2c4c(Cl)cccc4ccc2)C3)C[C@@H]1CC#N,4 +pos,val,53,POS-C000422,C=C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C,[M+H]+,428307,428309,1214.84864,14,20.0,C=C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C,15 +pos,val,54,POS-C000423,C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)[C@@H](OCCCO)[C@@H]1O,[M+H]+,498351,498353,491.3731,25,60.0,C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)[C@@H](OCCCO)[C@@H]1O,4 +pos,val,55,POS-C000427,C=C1C(=O)OC2CC(C)=C(C(C)CCCOC(C)=O)C(OC(=O)CC(C)CC)C12,[M+H]+,360890,360892,407.24282,17,20.0,C=C1C(=O)OC2CC(C)=C(C(C)CCCOC(C)=O)C(OC(=O)CC(C)CC)C12,4 +pos,val,56,POS-C000429,C=C1C(=O)OC[C@@H]1C/C=C(\C)CC1CC(C)C(=O)O1,[M+H]+,107517,107519,265.14344,150,20.0,C=C1C(=O)OC[C@@H]1C/C=C(\C)CC1CC(C)C(=O)O1,7 +pos,val,57,POS-C000442,C=C1C/C(=C/C)C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@]1(C)O)[C@H]23,[M+H]+,230014,230016,334.1649,91,20.0,C=C1C/C(=C/C)C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@]1(C)O)[C@H]23,7 +pos,val,58,POS-C000446,C=C1C2CC3(C1O)C1CC4C5(C)CCC(O)C4(C1N(CC)C5)C3CC2O,[M+H]+,346560,346562,360.25332,58,60.0,C=C1C2CC3(C1O)C1CC4C5(C)CCC(O)C4(C1N(CC)C5)C3CC2O,6 +pos,val,59,POS-C000449,C=C1CC23C[C@H]4[C@@H]5[C@@]6(C)C[C@H](OC(C)=O)C[C@]57C(N4C6)[C@@]2(O)[C@H](OC(C)=O)[C@H]1[C@@H](O)[C@H]37,[M+H]+,371235,371237,430.22241,8,20.0,C=C1CC23C[C@H]4[C@@H]5[C@@]6(C)C[C@H](OC(C)=O)C[C@]57C(N4C6)[C@@]2(O)[C@H](OC(C)=O)[C@H]1[C@@H](O)[C@H]37,5 +pos,val,60,POS-C000455,C=C1CCN(C(=O)c2ccc(OC)c(S(=O)(=O)N(C)C)c2)CC1,[M+H]+,463949,463951,339.1373,150,20.0,C=C1CCN(C(=O)c2cc(S(=O)(=O)N(C)C)c(OC)cc2)CC1,7 +pos,val,61,POS-C000461,C=C1CC[C@H]2[C@@H](/C=C(/C)C(=O)[C@@]3(OC(C)=O)C[C@H](C)[C@H](OC(=O)Cc4ccccc4)[C@@H]3C1OC(C)=O)C2(C)C,[M+H]+,411146,411148,537.28468,122,20.0,C=C1CC[C@H]2[C@@H](/C=C(/C)C(=O)[C@@]3(OC(C)=O)C[C@H](C)[C@H](OC(=O)Cc4ccccc4)[C@@H]3C1OC(C)=O)C2(C)C,4 +pos,val,62,POS-C000469,C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]2CC[C@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C3,[M+H]+,422334,422336,951.44315,26,60.0,C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]2CC[C@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C3,4 +pos,val,63,POS-C000475,C=C1O[C@@](CO)(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,[M+H]+,14562,14564,280.10403,9,20.0,C=C1O[C@@](CO)(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,4 +pos,val,64,POS-C000477,C=C1[C@@H](C)[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23OC(=O)/C=C/[C@H](O)CCC[C@@H](C)C/C=C/[C@H]3[C@@H]1O,[M+H]+,403881,403883,480.27445,150,30.0,C=C1[C@@H](C)[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23OC(=O)/C=C/[C@H](O)CCC[C@@H](C)C/C=C/[C@H]3[C@@H]1O,4 +pos,val,65,POS-C000479,C=C1[C@H](CO)[C@@H](O)C[C@@H]1n1cnc2c(=O)nc(N)[nH]c21,[M+H]+,450244,450246,278.12476,10,20.0,C=C1[C@H](CO)[C@@H](O)C[C@@H]1n1cnc2c1[nH]c(N)nc2=O,12 +pos,val,66,POS-C000483,C=C1c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12,[M+H]+,334396,334398,443.14489,150,20.0,C=C1c2c(C(O)=C3C(=O)[C@]4(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]4[C@@H](O)[C@H]13)c(O)ccc2,12 +pos,val,67,POS-C000491,C=CC(=O)N1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1,[M+H]+,376050,376052,441.20335,76,20.0,C=CC(=O)N1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1,15 +pos,val,68,POS-C000497,C=CC(=O)N1CCC[C@H](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1,[M+H]+,376127,376129,457.19826,40,45.0,C=CC(=O)N1CCC[C@H](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1,23 +pos,val,69,POS-C000499,C=CC(=O)N1CCN(CCCn2c(=O)c(-c3c(Cl)c(OC)cc(OC)c3Cl)cc3cnc(NC)nc32)CC1,[M+H]+,387093,387095,561.17784,23,45.0,C=CC(=O)N1CCN(CCCn2c(=O)c(-c3c(Cl)c(OC)cc(OC)c3Cl)cc3cnc(NC)nc32)CC1,4 +pos,val,70,POS-C000502,C=CC(=O)N1CCN(c2ncnc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1,[M+H]+,303920,303922,431.10809,15,45.0,C=CC(=O)N1CCN(c2ncnc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1,17 +pos,val,71,POS-C000505,C=CC(=O)N1C[C@H](COc2nc(Nc3cnn(C)c3)nc3[nH]cc(Cl)c23)[C@@H](OC)C1,[M+H]+,258154,258156,432.15454,50,60.0,C=CC(=O)N1C[C@H](COc2c3c(Cl)c[nH]c3nc(Nc3cn(C)nc3)n2)[C@@H](OC)C1,4 +pos,val,72,POS-C000515,C=CC(=O)Nc1cc(Nc2nccc(-c3c[nH]c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C,[M+H]+,394353,394355,486.2612,8,60.0,C=CC(=O)Nc1cc(Nc2nccc(-c3c[nH]c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C,5 +pos,val,73,POS-C000524,C=CC(=O)Nc1ccc(CN(C(=O)Nc2c(Cl)c(OC)cc(OC)c2Cl)c2cc(Nc3ccc(N4CCN(C)CC4)cc3)ncn2)cc1,[M+H]+,413815,413817,691.23093,8,15.0,C=CC(=O)Nc1ccc(CN(C(=O)Nc2c(Cl)c(OC)cc(OC)c2Cl)c2ncnc(Nc3ccc(N4CCN(C)CC4)cc3)c2)cc1,4 +pos,val,74,POS-C000528,C=CC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1,[M+H]+,157144,157146,369.03455,70,60.0,C=CC(=O)Nc1cc2c(cc1)ncnc2Nc1cc(Br)ccc1,4 +pos,val,75,POS-C000541,C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3ccsc23)c1,[M+H]+,385558,385560,487.19107,97,20.0,C=CC(=O)Nc1cc(Oc2c3sccc3nc(Nc3ccc(N4CCN(C)CC4)cc3)n2)ccc1,11 +pos,val,76,POS-C000551,C=CC(C)(C)c1[nH]c2cc(Br)ccc2c1CCNC,[M+H]+,144668,144670,321.09609,31,20.0,C=CC(C)(C)c1c(CCNC)c2c(cc(Br)cc2)[nH]1,4 +pos,val,77,POS-C000590,C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C2C(=O)N3C(C(=O)O)Cc4c([nH]c5ccccc45)C3CC21,[M+H]+,393161,393163,543.19732,14,30.0,C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C2C(=O)N3C(C(=O)O)Cc4c([nH]c5ccccc45)C3CC21,7 +pos,val,78,POS-C000591,C=CC1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)C1Cc1nccc2c1[nH]c1ccccc12,[M+H]+,393239,393241,527.20241,20,30.0,C=CC1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)C1Cc1c2[nH]c3ccccc3c2ccn1,7 +pos,val,79,POS-C000597,C=CCC1=CC(OC)(C(C)Cc2ccc3c(c2)OCO3)C(OC)=CC1=O,[M+H]+,319067,319069,357.16965,46,20.0,C=CCC1=CC(OC)(C(C)Cc2cc3c(cc2)OCO3)C(OC)=CC1=O,4 +pos,val,80,POS-C000602,C=CCCC(NC(=O)N1CCN(c2nccnc2C)CC1)c1ccccc1,[M+H]+,323398,323400,366.22884,10,20.0,C=CCCC(NC(=O)N1CCN(c2nccnc2C)CC1)c1ccccc1,7 +pos,val,81,POS-C000612,C=CCN(C)c1ccc(S(N)(=O)=O)cc1C(=O)O,[M+H]+,15928,15930,271.0747,115,20.0,C=CCN(C)c1c(C(=O)O)cc(S(N)(=O)=O)cc1,4 +pos,val,82,POS-C000613,C=CCN(CC(=O)O)S(=O)(=O)c1ccc2c(c1)CCCN2C(C)=O,[M+H]+,143138,143140,353.11657,37,60.0,C=CCN(CC(=O)O)S(=O)(=O)c1cc2c(cc1)N(C(C)=O)CCC2,4 +pos,val,83,POS-C000615,C=CCN(CC=C)S(=O)(=O)c1nc(C(=O)OCC)n2ccccc12,[M+H]+,139273,139275,350.1169,49,60.0,C=CCN(CC=C)S(=O)(=O)c1c2ccccn2c(C(=O)OCC)n1,7 +pos,val,84,POS-C000623,C=CCN1CCc2nc(N)sc2CC1,[M+H]+,503127,503129,210.10594,118,20.0,C=CCN1CCc2c(CC1)sc(N)n2,7 +pos,val,85,POS-C000625,C=CCNC(=O)CN1CCN(C(=O)c2nccc3cccnc23)CC1,[M+H]+,474867,474869,340.1768,68,30.0,C=CCNC(=O)CN1CCN(C(=O)c2c3ncccc3ccn2)CC1,7 +pos,val,86,POS-C000627,C=CCNC(=O)CNC(=O)c1cccc(-n2ccnc2SC)c1,[M+H]+,135514,135516,331.12232,34,20.0,C=CCNC(=O)CNC(=O)c1cc(-n2ccnc2SC)ccc1,7 +pos,val,87,POS-C000646,C=CCc1cc(OC)c(O)c(C(=O)NCCO)c1,[M+H]+,47878,47880,252.12303,121,60.0,C=CCc1cc(C(=O)NCCO)c(O)c(OC)c1,12 +pos,val,88,POS-C000656,C=CCn1c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2[nH]c(N)nc(=O)c21,[M+H]+,47572,47574,340.12516,150,20.0,C=CCn1c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2c1c(=O)nc(N)[nH]2,4 +pos,val,89,POS-C000660,C=CCn1ccnc1C(=O)O,[M+H]+,433796,433798,153.06585,36,30.0,C=CCn1ccnc1C(=O)O,4 +pos,val,90,POS-C000662,C=CS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)cc1,[M+H]+,290703,290705,414.15944,113,20.0,C=CS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)cc1,17 +pos,val,91,POS-C000664,C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2ncc(OC)c3ccc(Cl)cc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1,[M+H]+,415299,415301,748.27775,8,15.0,C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2c3cc(Cl)ccc3c(OC)cn2)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1,14 +pos,val,92,POS-C000665,C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1C[C@H]1CCCCCc1nc3ccc(OC)cc3nc1O2)C(=O)NS(=O)(=O)C1CC1,[M+H]+,418163,418165,767.34327,16,30.0,C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1C[C@H]1CCCCCc1c(nc3cc(OC)ccc3n1)O2)C(=O)NS(=O)(=O)C1CC1,45 +pos,val,93,POS-C000667,C=C[C@@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)O)[C@H]1CCOC(=O)/C=C/c1ccc(O)c(O)c1,[M+H]+,380443,380445,539.17592,25,20.0,C=C[C@@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)O)[C@H]1CCOC(=O)/C=C/c1cc(O)c(O)cc1,4 +pos,val,94,POS-C000670,C=C[C@H]1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)C3CC21,[M+H]+,495965,495967,499.20749,12,30.0,C=C[C@H]1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)C3CC21,7 +pos,val,95,POS-C000671,C=C[C@H]1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)[C@H]3C[C@H]21,[M+H]+,495955,495957,499.20749,58,20.0,C=C[C@H]1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)[C@H]3C[C@H]21,7 +pos,val,96,POS-C000684,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CCOC(=O)c1cc(O)c(O)c(O)c1,[M+H]+,370705,370707,543.17083,31,20.0,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CCOC(=O)c1cc(O)c(O)c(O)c1,4 +pos,val,97,POS-C000686,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1C[C@@H]1c2cc(O)c(O)cc2CCN1C(C)=O,[M+H]+,395686,395688,566.2232,89,60.0,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1C[C@@H]1c2cc(O)c(O)cc2CCN1C(C)=O,7 +pos,val,98,POS-C000693,C=C[C@](C)(CC[C@@]1(C)[C@H](C)C[C@H](O[C@@H]2O[C@@H](C)[C@H](O[C@@H]3O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@@]2(C)C(C)=CCC[C@H]12)O[C@@H]1O[C@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H]1O,[M+H]+,423031,423033,949.50027,76,20.0,C=C[C@](C)(CC[C@@]1(C)[C@H](C)C[C@H](O[C@@H]2O[C@@H](C)[C@H](O[C@@H]3O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@@]2(C)C(C)=CCC[C@H]12)O[C@@H]1O[C@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H]1O,4 +pos,val,99,POS-C000701,C=Cc1cc(C(=O)Nc2ccc(C(=N)N)cc2)c(-c2ccc(C(=O)NCC3CC3)nc2C(=O)O)cc1OC,[M+H]+,398274,398276,514.2085,28,30.0,C=Cc1cc(C(=O)Nc2ccc(C(=N)N)cc2)c(-c2c(C(=O)O)nc(C(=O)NCC3CC3)cc2)cc1OC,7 +pos,val,100,POS-C000709,CC#CCCCC(=O)Nc1c(C(N)=O)n[nH]c1C(C)C,[M+H]+,75737,75739,277.1659,37,15.0,CC#CCCCC(=O)Nc1c(C(C)C)[nH]nc1C(N)=O,4 +pos,val,101,POS-C000714,CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C,[M+H]+,403439,403441,430.27405,31,60.0,CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C,12 +pos,val,102,POS-C000716,CC#Cc1cncc(-c2ccc3c(c2)[C@]2(N=C(C)C(N)=N2)C2(CCC(OC)CC2)C3)c1,[M+H]+,386304,386306,413.23359,67,60.0,CC#Cc1cc(-c2cc3c(cc2)CC2(CCC(OC)CC2)[C@@]32N=C(C)C(N)=N2)cnc1,4 +pos,val,103,POS-C000721,CC(/C=C/C=C(\C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1OC(=O)/C=C/c1ccc(O)c(O)c1,[M+H]+,556628,556630,989.3649,26,20.0,CC(/C=C/C=C(\C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1OC(=O)/C=C/c1cc(O)c(O)cc1,7 +pos,val,104,POS-C000728,CC(=C\C(=O)O)/C=C(\C)CC(C)CCCCC(OC(=O)C(CO)C(CCCCC(C)C/C(C)=C/C(C)=C/C(=O)O)OC(=O)/C=C(C)/C=C(\C)CC(C)CCCCC(O)C(CO)C(=O)O)C(CO)C(=O)O,[M+H]+,425869,425871,991.59886,44,20.0,CC(=C\C(=O)O)/C=C(\C)CC(C)CCCCC(OC(=O)C(CO)C(CCCCC(C)C/C(C)=C/C(C)=C/C(=O)O)OC(=O)/C=C(C)/C=C(\C)CC(C)CCCCC(O)C(CO)C(=O)O)C(CO)C(=O)O,4 +pos,val,105,POS-C000732,CC(=NCc1ccccc1)c1c(O)c2cccc3c2n(c1=O)CCC3,[M+H]+,308493,308495,333.15975,11,20.0,CC(=NCc1ccccc1)c1c(O)c2cccc3c2n(c1=O)CCC3,7 +pos,val,106,POS-C000757,CC(=O)C1=CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,[M+H]+,488714,488716,313.21621,13,60.0,CC(=O)C1=CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,4 +pos,val,107,POS-C000758,CC(=O)C1=NN(c2cccc(Cl)c2C)C2C(=O)N(c3ccccc3)C(=O)C12,[M+H]+,481364,481366,382.09529,17,30.0,CC(=O)C1=NN(c2c(C)c(Cl)ccc2)C2C(=O)N(c3ccccc3)C(=O)C12,4 +pos,val,108,POS-C000774,CC(=O)CSc1nc2c(c(-c3ccccc3)c1C#N)CCC2,[M+H]+,527898,527900,309.10561,46,60.0,CC(=O)CSc1nc2c(c(-c3ccccc3)c1C#N)CCC2,7 +pos,val,109,POS-C000779,CC(=O)CSc1nnc2n1N=CN(c1cccc(Cl)c1)C2,[M+H]+,37882,37884,322.05239,108,20.0,CC(=O)CSc1nnc2n1N=CN(c1cccc(Cl)c1)C2,4 +pos,val,110,POS-C000807,CC(=O)N(CC(=O)O)CC1(c2ccc(Cl)s2)CCCCC1,[M+H]+,459426,459428,330.09252,21,15.0,CC(=O)N(CC(=O)O)CC1(c2ccc(Cl)s2)CCCCC1,4 +pos,val,111,POS-C000819,CC(=O)N(CN1C(=O)C2CCCCC2C1=O)c1ccccc1,[M+H]+,179958,179960,301.15467,72,20.0,CC(=O)N(CN1C(=O)C2CCCCC2C1=O)c1ccccc1,4 +pos,val,112,POS-C000820,CC(=O)N(CN1C(=O)c2cc(Cl)c(Cl)cc2C1=O)c1ccccc1C,[M+H]+,199638,199640,377.04542,40,20.0,CC(=O)N(CN1C(=O)c2cc(Cl)c(Cl)cc2C1=O)c1ccccc1C,4 +pos,val,113,POS-C000821,CC(=O)N(C[C@@H](O)CN)c1ccc(N2CCOCC2)c(F)c1,[M+H]+,109961,109963,312.1718,82,30.0,CC(=O)N(C[C@@H](O)CN)c1ccc(N2CCOCC2)c(F)c1,7 +pos,val,114,POS-C000822,CC(=O)N(Cc1cc(F)ccc1Br)c1cnn(C)c1,[M+H]+,507147,507149,326.02988,74,20.0,CC(=O)N(Cc1c(Br)ccc(F)c1)c1cn(C)nc1,9 +pos,val,115,POS-C000826,CC(=O)N(O)CCCCCN1C(=O)CCC1=O,[M+H]+,18479,18481,243.13393,45,60.0,CC(=O)N(O)CCCCCN1C(=O)CCC1=O,4 +pos,val,116,POS-C000843,CC(=O)N1CC(C)(C)c2ccc(NC(=O)c3cccnc3NCc3ccncc3)cc21,[M+H]+,549017,549019,416.2081,85,20.0,CC(=O)N1CC(C)(C)c2ccc(NC(=O)c3cccnc3NCc3ccncc3)cc21,7 +pos,val,117,POS-C000844,CC(=O)N1CC(OCC(=O)O)C1,[M+H]+,431626,431628,174.07608,74,20.0,CC(=O)N1CC(OCC(=O)O)C1,7 +pos,val,118,POS-C000855,CC(=O)N1CCC(C(=O)N2CC(n3cccn3)Cc3ccccc32)C1,[M+H]+,259919,259921,339.18155,25,30.0,CC(=O)N1CCC(C(=O)N2CC(n3cccn3)Cc3ccccc32)C1,4 +pos,val,119,POS-C000859,CC(=O)N1CCC(C(=O)NC2CCC2)(c2ccccc2)CC1,[M+H]+,230595,230597,301.19105,96,20.0,CC(=O)N1CCC(C(=O)NC2CCC2)(c2ccccc2)CC1,7 +pos,val,120,POS-C000873,CC(=O)N1CCC(C)(C(=O)O)C1,[M+H]+,501721,501723,172.09682,92,20.0,CC(=O)N1CCC(C)(C(=O)O)C1,7 +pos,val,121,POS-C000885,CC(=O)N1CCC(CNc2ncnc3c2ncn3-c2ccccc2)CC1,[M+H]+,260665,260667,351.19279,17,45.0,CC(=O)N1CCC(CNc2c3ncn(-c4ccccc4)c3ncn2)CC1,7 +pos,val,122,POS-C000889,CC(=O)N1CCC(NC(=O)Cn2cnc3cc(F)c(F)cc32)CC1,[M+H]+,133830,133832,337.14706,12,20.0,CC(=O)N1CCC(NC(=O)Cn2cnc3cc(F)c(F)cc32)CC1,4 +pos,val,123,POS-C000906,CC(=O)N1CCC2(CC1)CC2N(Cc1ccsc1)C(C)=O,[M+H]+,520557,520559,307.14747,31,20.0,CC(=O)N1CCC2(CC1)CC2N(Cc1cscc1)C(C)=O,7 +pos,val,124,POS-C000915,CC(=O)N1CCCCC1C(=O)NCC1(S(C)(=O)=O)CC1,[M+H]+,52841,52843,303.1373,88,20.0,CC(=O)N1CCCCC1C(=O)NCC1(S(C)(=O)=O)CC1,4 +pos,val,125,POS-C000932,CC(=O)N1CCCc2ccc(NC(=O)c3ccc(Cl)cc3Cl)cc21,[M+H]+,202865,202867,363.06616,11,20.0,CC(=O)N1CCCc2ccc(NC(=O)c3ccc(Cl)cc3Cl)cc21,7 +pos,val,126,POS-C000935,CC(=O)N1CCN(C(=O)C(N)Cc2ccccc2)CC1,[M+H]+,108278,108280,276.17065,35,20.0,CC(=O)N1CCN(C(=O)C(N)Cc2ccccc2)CC1,7 +pos,val,127,POS-C000944,CC(=O)N1CCN(C(=O)c2cc(C(C)C)n(-c3nc4ccccc4s3)n2)CC1,[M+H]+,290624,290626,398.16452,42,60.0,CC(=O)N1CCN(C(=O)c2cc(C(C)C)n(-c3nc4ccccc4s3)n2)CC1,7 +pos,val,128,POS-C000948,CC(=O)N1CCN(C(=O)c2occ3c2CCC3)CC12CCCCC2,[M+H]+,268409,268411,331.20162,102,20.0,CC(=O)N1CCN(C(=O)c2c3CCCc3co2)CC12CCCCC2,4 +pos,val,129,POS-C000953,CC(=O)N1CCN(CC#CCOC2CCN(c3nc4ccccc4cc3C#N)CC2)CC1,[M+H]+,379600,379602,432.2394,23,20.0,CC(=O)N1CCN(CC#CCOC2CCN(c3nc4ccccc4cc3C#N)CC2)CC1,7 +pos,val,130,POS-C000954,CC(=O)N1CCN(CC#CCOC2CCN(c3ncc(C#N)cc3Cl)CC2)CC1,[M+H]+,321322,321324,416.18478,14,20.0,CC(=O)N1CCN(CC#CCOC2CCN(c3ncc(C#N)cc3Cl)CC2)CC1,7 +pos,val,131,POS-C000963,CC(=O)N1CCN(Cc2nnc(C(=O)NCc3ccc(C)cc3)s2)CC12CCCCC2,[M+H]+,493302,493304,442.22712,58,60.0,CC(=O)N1CCN(Cc2nnc(C(=O)NCc3ccc(C)cc3)s2)CC12CCCCC2,7 +pos,val,132,POS-C000971,CC(=O)N1CCN(c2ccc(OC[C@@H]3CO[C@@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1,[M+H]+,551033,551035,531.15604,65,45.0,CC(=O)N1CCN(c2ccc(OC[C@@H]3CO[C@@](Cn4ccnc4)(c4c(Cl)cc(Cl)cc4)O3)cc2)CC1,10 +pos,val,133,POS-C000972,CC(=O)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1,[M+H]+,551063,551065,531.15604,44,45.0,CC(=O)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4ccnc4)(c4c(Cl)cc(Cl)cc4)O3)cc2)CC1,22 +pos,val,134,POS-C000981,CC(=O)N1CCN(c2nn3c(C)nnc3c3ccccc23)CC1,[M+H]+,518268,518270,311.16148,112,60.0,CC(=O)N1CCN(c2nn3c(C)nnc3c3ccccc23)CC1,7 +pos,val,135,POS-C000994,CC(=O)N1CCc2cc(N3CC(C(=O)N4CCN(C5CCCCC5)CC4)CC3=O)ccc21,[M+H]+,381769,381771,439.27037,12,20.0,CC(=O)N1CCc2cc(N3CC(C(=O)N4CCN(C5CCCCC5)CC4)CC3=O)ccc21,4 +pos,val,136,POS-C001009,CC(=O)N1CCc2ccccc2C1CC(=O)O,[M+H]+,44389,44391,234.11247,90,15.0,CC(=O)N1CCc2ccccc2C1CC(=O)O,4 +pos,val,137,POS-C001014,CC(=O)N1C[C@@H](O)C[C@@H]1C(=O)O,[M+H]+,431647,431649,174.07608,25,15.0,CC(=O)N1C[C@@H](O)C[C@@H]1C(=O)O,4 +pos,val,138,POS-C001017,CC(=O)N1C[C@H](O)C[C@@H]1C(=O)Nc1nnn(Cc2ccccc2F)c1C,[M+H]+,179542,179544,362.16229,39,60.0,CC(=O)N1C[C@H](O)C[C@@H]1C(=O)Nc1c(C)n(Cc2ccccc2F)nn1,9 +pos,val,139,POS-C001019,CC(=O)N1C[C@H](O)C[C@H]1C(=O)O,[M+H]+,431664,431666,174.07608,36,20.0,CC(=O)N1C[C@H](O)C[C@H]1C(=O)O,9 +pos,val,140,POS-C001039,CC(=O)N=c1sc(S(N)(=O)=O)nn1C,[M+H]+,427831,427833,237.01106,16,30.0,CC(=O)N=c1sc(S(N)(=O)=O)nn1C,9 +pos,val,141,POS-C001040,CC(=O)NC(C(=O)NC(C(=O)NC(CC(C)C)C(O)CC(=O)NC(C)C(=O)NC(CC(C)CO)C(O)CC(=O)O)C(C)C)C(C)C,[M+H]+,498481,498483,660.41782,31,20.0,CC(=O)NC(C(=O)NC(C(=O)NC(CC(C)C)C(O)CC(=O)NC(C)C(=O)NC(CC(C)CO)C(O)CC(=O)O)C(C)C)C(C)C,7 +pos,val,142,POS-C001043,CC(=O)NC(C(=O)O)c1ccc(F)c(C)c1,[M+H]+,12877,12879,226.0874,44,20.0,CC(=O)NC(C(=O)O)c1cc(C)c(F)cc1,4 +pos,val,143,POS-C001048,CC(=O)NC(C)(C(=O)O)c1cccc(C(F)(F)F)c1,[M+H]+,449331,449333,276.0842,29,20.0,CC(=O)NC(C)(C(=O)O)c1cc(C(F)(F)F)ccc1,7 +pos,val,144,POS-C001051,CC(=O)NC(C)C(=O)CCCCC(C)C(=O)O,[M+H]+,33254,33256,244.15433,36,20.0,CC(=O)NC(C)C(=O)CCCCC(C)C(=O)O,4 +pos,val,145,POS-C001055,CC(=O)NC(CC(=O)NC1CCCC1)c1c(F)cccc1F,[M+H]+,141549,141551,311.15656,35,20.0,CC(=O)NC(CC(=O)NC1CCCC1)c1c(F)cccc1F,7 +pos,val,146,POS-C001056,CC(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(CO)C(=O)O,[M+H]+,79599,79601,332.18161,31,20.0,CC(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(CO)C(=O)O,4 +pos,val,147,POS-C001057,CC(=O)NC(CC(C)C)C(=O)O,[M+H]+,502084,502086,174.11247,16,20.0,CC(=O)NC(CC(C)C)C(=O)O,3 +pos,val,148,POS-C001064,CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)Nc1nc(C)c(C)s1,[M+H]+,218873,218875,357.13797,150,20.0,CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)Nc1nc(C)c(C)s1,7 +pos,val,149,POS-C001084,CC(=O)NC1C(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(C(=O)O)C(O)CC34C)C2(C)C)OC(CO)C(O)C1O,[M+H]+,418550,418552,676.44191,73,20.0,CC(=O)NC1C(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(C(=O)O)C(O)CC34C)C2(C)C)OC(CO)C(O)C1O,7 +pos,val,150,POS-C001089,CC(=O)NC1CCC(NC(=O)CN2C(=O)C3C4C=CC(C4)C3C2=O)CC1,[M+H]+,267268,267270,360.19178,14,15.0,CC(=O)NC1CCC(NC(=O)CN2C(=O)C3C4C=CC(C4)C3C2=O)CC1,4 +pos,val,151,POS-C001093,CC(=O)NC1CCCN(C(=O)CN2CCCN(c3ccccc3)CC2)C1,[M+H]+,301070,301072,359.24415,53,60.0,CC(=O)NC1CCCN(C(=O)CN2CCCN(c3ccccc3)CC2)C1,4 +pos,val,152,POS-C001095,CC(=O)NC1CCCN(C(C(=O)O)c2ccccc2)C1,[M+H]+,105840,105842,277.15467,57,30.0,CC(=O)NC1CCCN(C(C(=O)O)c2ccccc2)C1,4 +pos,val,153,POS-C001100,CC(=O)NCC(=O)N(C)Cc1cccnc1Oc1ccccc1,[M+H]+,175873,175875,314.14992,22,60.0,CC(=O)NCC(=O)N(C)Cc1cccnc1Oc1ccccc1,4 +pos,val,154,POS-C001103,CC(=O)NCC(=O)N1CCC(Oc2ncc(Br)cn2)C1,[M+H]+,27310,27312,343.04003,4,20.0,CC(=O)NCC(=O)N1CCC(Oc2ncc(Br)cn2)C1,0 +pos,val,155,POS-C001105,CC(=O)NCC(=O)N1CCC(c2ccccc2F)S(=O)(=O)CC1,[M+H]+,102495,102497,343.11223,13,15.0,CC(=O)NCC(=O)N1CCC(c2ccccc2F)S(=O)(=O)CC1,4 +pos,val,156,POS-C001128,CC(=O)NCCCCCN,[M+H]+,432060,432062,145.13354,36,30.0,CC(=O)NCCCCCN,7 +pos,val,157,POS-C001133,CC(=O)NCCCNC(=O)C1CSCN1C(=O)C(C)(C)C,[M+H]+,79574,79576,316.16894,21,60.0,CC(=O)NCCCNC(=O)C1CSCN1C(=O)C(C)(C)C,7 +pos,val,158,POS-C001134,CC(=O)NCCCOc1ccc(C(=O)N2CCC(N3C(=O)CCc4ccccc43)CC2)cc1,[M+H]+,387900,387902,450.23873,37,20.0,CC(=O)NCCCOc1ccc(C(=O)N2CCC(N3C(=O)CCc4ccccc43)CC2)cc1,4 +pos,val,159,POS-C001135,CC(=O)NCCCS(=O)(=O)O,[M+H]+,426939,426941,182.04815,20,15.0,CC(=O)NCCCS(=O)(=O)O,4 +pos,val,160,POS-C001137,CC(=O)NCCSc1c(-c2ccc(F)cc2)[nH]c2ccccc12,[M+H]+,206440,206442,329.11184,142,20.0,CC(=O)NCCSc1c(-c2ccc(F)cc2)[nH]c2ccccc12,4 +pos,val,161,POS-C001140,CC(=O)NCCc1ccc(O)cc1,[M+H]+,3760,3762,180.1019,14,15.0,CC(=O)NCCc1ccc(O)cc1,9 +pos,val,162,POS-C001141,CC(=O)NCCc1ccc(S(=O)(=O)NC2CCCCCCC2)s1,[M+H]+,154168,154170,359.14576,19,15.0,CC(=O)NCCc1ccc(S(=O)(=O)NC2CCCCCCC2)s1,4 +pos,val,163,POS-C001158,CC(=O)NCc1ccc(S(=O)(=O)Nc2ccccc2)cc1,[M+H]+,93391,93393,305.09544,59,20.0,CC(=O)NCc1ccc(S(=O)(=O)Nc2ccccc2)cc1,4 +pos,val,164,POS-C001166,CC(=O)N[C@@H](C(=O)O[C@H]1CCC(C)(C)[C@@H]2CCC3=C(COC3=O)[C@@]12C)C(C)C,[M+H]+,346598,346600,392.24315,7,15.0,CC(=O)N[C@@H](C(=O)O[C@H]1CCC(C)(C)[C@@H]2CCC3=C(COC3=O)[C@@]12C)C(C)C,7 +pos,val,165,POS-C001173,CC(=O)N[C@@H](CC(C)C)c1nc(Cc2nncn2-c2ccccc2)no1,[M+H]+,226401,226403,355.1877,20,60.0,CC(=O)N[C@@H](CC(C)C)c1nc(Cc2nncn2-c2ccccc2)no1,7 +pos,val,166,POS-C001177,CC(=O)N[C@@H](CCCN=C(N)N)C(=O)O,[M+H]+,436420,436422,217.12952,47,20.0,CC(=O)N[C@@H](CCCN=C(N)N)C(=O)O,4 +pos,val,167,POS-C001187,CC(=O)N[C@@H]1C[C@H](NC(C)(C)C)CC[C@@H]1N1CC[C@H](Nc2ncnc3cc(C(C)(C)C)nn23)C1=O,[M+H]+,382841,382843,485.3347,28,45.0,CC(=O)N[C@@H]1C[C@H](NC(C)(C)C)CC[C@@H]1N1CC[C@H](Nc2ncnc3cc(C(C)(C)C)nn23)C1=O,4 +pos,val,168,POS-C001199,CC(=O)N[C@H]1[C@H](O[C@H]2CC[C@@]3(C)C(CC[C@]4(C)C3CC=C3C5CC(C)(C)CC[C@]5(C(=O)O)C(O)C[C@]34C)C2(C)C)O[C@H](CO[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,[M+H]+,424536,424538,954.54208,15,60.0,CC(=O)N[C@H]1[C@H](O[C@H]2CC[C@@]3(C)C(CC[C@]4(C)C3CC=C3C5CC(C)(C)CC[C@]5(C(=O)O)C(O)C[C@]34C)C2(C)C)O[C@H](CO[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,4 +pos,val,169,POS-C001202,CC(=O)N[C@H]1[C@H](O[C@H]2CC[C@@]3(C)C(CC[C@]4(C)C3CC=C3[C@@H]5CC(C)(C)CC[C@]5(C(=O)OC5OCC(O)C(O)C5O)CC[C@]34C)C2(C)C)O[C@H](COC2OC(C)C(O)C(OC3OC(C)C(O)C(O)C3O)C2O)[C@@H](O)[C@@H]1O,[M+H]+,426206,426208,1084.60507,13,15.0,CC(=O)N[C@H]1[C@H](O[C@H]2CC[C@@]3(C)C(CC[C@]4(C)C3CC=C3[C@@H]5CC(C)(C)CC[C@]5(C(=O)OC5OCC(O)C(O)C5O)CC[C@]34C)C2(C)C)O[C@H](COC2OC(C)C(O)C(OC3OC(C)C(O)C(O)C3O)C2O)[C@@H](O)[C@@H]1O,7 +pos,val,170,POS-C001207,CC(=O)Nc1c(-c2ccccn2)nsc1C(=O)N1CCC(C)CC1,[M+H]+,524950,524952,345.13797,29,60.0,CC(=O)Nc1c(-c2ccccn2)nsc1C(=O)N1CCC(C)CC1,7 +pos,val,171,POS-C001209,CC(=O)Nc1c(C)cc(C)c(CNC(=O)COc2ccc3c(c2)OCO3)c1C,[M+H]+,317955,317957,385.1758,150,20.0,CC(=O)Nc1c(C)cc(C)c(CNC(=O)COc2cc3c(cc2)OCO3)c1C,4 +pos,val,172,POS-C001216,CC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I,[M+H]+,444218,444220,557.75546,4,60.0,CC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I,3 +pos,val,173,POS-C001219,CC(=O)Nc1cc(C(=O)N2CCC(CCN3CCOCC3)CC2)ccc1F,[M+H]+,298670,298672,378.21875,11,60.0,CC(=O)Nc1c(F)ccc(C(=O)N2CCC(CCN3CCOCC3)CC2)c1,7 +pos,val,174,POS-C001232,CC(=O)Nc1cc(S(=O)(=O)N2CCN(C3CC3)C(=O)C2)ccc1C,[M+H]+,145940,145942,352.13255,87,20.0,CC(=O)Nc1c(C)ccc(S(=O)(=O)N2CCN(C3CC3)C(=O)C2)c1,7 +pos,val,175,POS-C001237,CC(=O)Nc1ccc(-c2cn3ccc4ccccc4c3n2)cc1,[M+H]+,240152,240154,302.12879,150,20.0,CC(=O)Nc1ccc(-c2cn3ccc4ccccc4c3n2)cc1,5 +pos,val,176,POS-C001245,CC(=O)Nc1ccc(C(=O)N(C)C2(C(=O)Nc3c(C)cccc3C)CCCCC2)cc1,[M+H]+,380657,380659,422.24382,3,30.0,CC(=O)Nc1ccc(C(=O)N(C)C2(C(=O)Nc3c(C)cccc3C)CCCCC2)cc1,1 +pos,val,177,POS-C001248,CC(=O)Nc1ccc(C(=O)N2CCC3(CC2)CNC(=O)C3)cc1Cl,[M+H]+,178582,178584,350.1266,95,20.0,CC(=O)Nc1c(Cl)cc(C(=O)N2CCC3(CC2)CNC(=O)C3)cc1,4 +pos,val,178,POS-C001259,CC(=O)Nc1ccc(C(=O)Nc2ccc(F)cc2N)cc1,[M+H]+,87649,87651,288.11428,51,45.0,CC(=O)Nc1ccc(C(=O)Nc2c(N)cc(F)cc2)cc1,4 +pos,val,179,POS-C001261,CC(=O)Nc1ccc(C(=O)Nc2cnn(CC3CCOCC3)c2)cc1,[M+H]+,225838,225840,343.17647,23,60.0,CC(=O)Nc1ccc(C(=O)Nc2cnn(CC3CCOCC3)c2)cc1,7 +pos,val,180,POS-C001264,CC(=O)Nc1ccc(C)c(C(=O)O)c1,[M+H]+,2073,2075,194.08117,25,20.0,CC(=O)Nc1cc(C(=O)O)c(C)cc1,4 +pos,val,181,POS-C001289,CC(=O)Nc1ccc(NC(=O)CSc2nc(C)c(C)o2)cc1,[M+H]+,96865,96867,320.10634,15,20.0,CC(=O)Nc1ccc(NC(=O)CSc2nc(C)c(C)o2)cc1,7 +pos,val,182,POS-C001299,CC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)cc1,[M+H]+,289669,289671,370.15837,32,60.0,CC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)cc1,4 +pos,val,183,POS-C001301,CC(=O)Nc1ccc(NCN2C(=O)C3C4CCC(C4)C3C2=O)cc1,[M+H]+,221270,221272,328.16557,8,60.0,CC(=O)Nc1ccc(NCN2C(=O)C3C4CCC(C4)C3C2=O)cc1,4 +pos,val,184,POS-C001302,CC(=O)Nc1ccc(NCc2ccc(-c3ccccc3)cc2)cc1,[M+H]+,308439,308441,317.16484,27,20.0,CC(=O)Nc1ccc(NCc2ccc(-c3ccccc3)cc2)cc1,4 +pos,val,185,POS-C001311,CC(=O)Nc1ccc(OCC(O)CN2CCN(C)CC2)cc1,[M+H]+,464966,464968,308.19687,29,60.0,CC(=O)Nc1ccc(OCC(O)CN2CCN(C)CC2)cc1,7 +pos,val,186,POS-C001327,CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C(=O)c3ccccc3)cc2)cc1,[M+H]+,305532,305534,395.106,26,30.0,CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C(=O)c3ccccc3)cc2)cc1,7 +pos,val,187,POS-C001341,CC(=O)Nc1cccc(/C(C)=N/NC(=O)CN(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)c1,[M+H]+,251273,251275,471.06551,88,20.0,CC(=O)Nc1cccc(/C(C)=N/NC(=O)CN(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)c1,4 +pos,val,188,POS-C001351,CC(=O)Nc1cccc(NC(=O)C2(c3cccs3)CCCC2)c1,[M+H]+,217277,217279,329.13182,21,20.0,CC(=O)Nc1cccc(NC(=O)C2(c3cccs3)CCCC2)c1,4 +pos,val,189,POS-C001353,CC(=O)Nc1cccc(NC(=O)C2CCC(C(=O)Nc3cccc(NC(C)=O)c3)CC2)c1,[M+H]+,368998,369000,437.21833,150,20.0,CC(=O)Nc1cc(NC(=O)C2CCC(C(=O)Nc3cccc(NC(C)=O)c3)CC2)ccc1,4 +pos,val,190,POS-C001354,CC(=O)Nc1cccc(NC(=O)CN2Cc3cn[nH]c3C(C)C2)c1,[M+H]+,184590,184592,328.1768,29,60.0,CC(=O)Nc1cc(NC(=O)CN2Cc3c([nH]nc3)C(C)C2)ccc1,7 +pos,val,191,POS-C001361,CC(=O)Nc1cccc(OC(=O)N(c2ccccc2)c2ccccc2)c1,[M+H]+,305473,305475,347.13902,14,60.0,CC(=O)Nc1cccc(OC(=O)N(c2ccccc2)c2ccccc2)c1,7 +pos,val,192,POS-C001381,CC(=O)Nc1cnn(C2CCN(C(=O)c3c(C)nn(C)c3C)C2)c1,[M+H]+,149842,149844,331.1877,9,20.0,CC(=O)Nc1cnn(C2CCN(C(=O)c3c(C)nn(C)c3C)C2)c1,7 +pos,val,193,POS-C001389,CC(=O)Nc1nc(C)c(-c2cc3c(c(S(C)(=O)=O)c2)C(=O)N([C@@H](C)C2CC2)C3)s1,[M+H]+,539655,539657,434.12027,6,20.0,CC(=O)Nc1nc(C)c(-c2cc3c(C(=O)N([C@@H](C)C4CC4)C3)c(S(C)(=O)=O)c2)s1,7 +pos,val,194,POS-C001403,CC(=O)Nc1nonc1-c1nc2ccccc2n1Cc1cccc(I)c1,[M+H]+,200247,200249,460.0265,54,20.0,CC(=O)Nc1nonc1-c1nc2ccccc2n1Cc1cc(I)ccc1,7 +pos,val,195,POS-C001406,CC(=O)Nc1onc(C)c1-c1ccc(C)c(S(=O)(=O)Nc2ccc(F)cc2C)c1,[M+H]+,538343,538345,418.12313,30,15.0,CC(=O)Nc1onc(C)c1-c1ccc(C)c(S(=O)(=O)Nc2ccc(F)cc2C)c1,4 +pos,val,196,POS-C001413,CC(=O)OC(C)(C)C(=O)N1CCSC(c2ccccc2F)CC1,[M+H]+,186435,186437,340.13772,30,20.0,CC(=O)OC(C)(C)C(=O)N1CCSC(c2ccccc2F)CC1,7 +pos,val,197,POS-C001415,CC(=O)OC(C)(C)C(=O)NCC1(c2ccsc2)CCOCC1,[M+H]+,152075,152077,326.14205,148,20.0,CC(=O)OC(C)(C)C(=O)NCC1(c2ccsc2)CCOCC1,4 +pos,val,198,POS-C001416,CC(=O)OC(C)(C)C(=O)NCC1CCN(C2CCOC2)CC1,[M+H]+,154894,154896,313.21218,8,30.0,CC(=O)OC(C)(C)C(=O)NCC1CCN(C2CCOC2)CC1,7 +pos,val,199,POS-C001417,CC(=O)OC(C)(C)C(=O)NCCc1ccc(-c2cccs2)s1,[M+H]+,140849,140851,338.08791,27,15.0,CC(=O)OC(C)(C)C(=O)NCCc1ccc(-c2cccs2)s1,4 +pos,val,200,POS-C001422,CC(=O)OC(COc1cccc(C)c1)Cn1c(C)nc2ccccc21,[M+H]+,483277,483279,339.17032,82,20.0,CC(=O)OC(COc1cccc(C)c1)Cn1c(C)nc2ccccc21,7 +pos,val,201,POS-C001432,CC(=O)OC1C(OC2C(C)OC(Oc3cc(O)c(C4OCC(O)C(O)C4OC4OC(C)C(O)C(O)C4O)c(O)c3C(=O)CCc3ccc(O)cc3)C(OC(=O)/C=C/c3ccc(O)cc3)C2O)OC(C)C(O)C1O,[M+H]+,424451,424453,1033.35473,21,20.0,CC(=O)OC1C(OC2C(C)OC(Oc3c(C(=O)CCc4ccc(O)cc4)c(O)c(C4OCC(O)C(O)C4OC4OC(C)C(O)C(O)C4O)c(O)c3)C(OC(=O)/C=C/c3ccc(O)cc3)C2O)OC(C)C(O)C1O,4 +pos,val,202,POS-C001439,CC(=O)OC1CC2(C)C(CCC(C)C23Cc2c(O)cc4c(c2O3)CNC4=O)C(C)(C)C1O,[M+H]+,381610,381612,444.23806,46,20.0,CC(=O)OC1CC2(C)C(CCC(C)C23Cc2c(O)cc4C(=O)NCc4c2O3)C(C)(C)C1O,4 +pos,val,203,POS-C001449,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,[M+H]+,548040,548042,403.21151,104,60.0,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,12 +pos,val,204,POS-C001453,CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,[M+H]+,370974,370976,435.21774,52,20.0,CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,12 +pos,val,205,POS-C001454,CC(=O)OCC(=O)[C@@]1(OC(C)=O)[C@@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,[M+H]+,388046,388048,495.21889,26,15.0,CC(=O)OCC(=O)[C@@]1(OC(C)=O)[C@@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,4 +pos,val,206,POS-C001465,CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CSc3ccncc3)[C@H]2SC1,[M+H]+,168297,168299,424.06315,107,60.0,CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CSc3ccncc3)[C@H]2SC1,12 +pos,val,207,POS-C001479,CC(=O)OC[C@H]1O[C@@H](O[C@@](CC(=O)OCc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)(CC(C)C)C(=O)OCc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,[M+H]+,420798,420800,931.34416,49,20.0,CC(=O)OC[C@H]1O[C@@H](O[C@@](CC(=O)OCc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)(CC(C)C)C(=O)OCc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,4 +pos,val,208,POS-C001480,CC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@]4(C)[C@H]5C[C@@H](O)[C@@H]6[C@@H]([C@](C)(CCC=C(C)C)O[C@@H]7O[C@H](CO[C@@H]8O[C@@H](CO)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)CC[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,[M+H]+,426228,426230,1121.61022,26,15.0,CC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@]4(C)[C@H]5C[C@@H](O)[C@@H]6[C@@H]([C@](C)(CCC=C(C)C)O[C@@H]7O[C@H](CO[C@@H]8O[C@@H](CO)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)CC[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,7 +pos,val,209,POS-C001489,CC(=O)O[C@@H](C)/C=C\C(=O)N[C@@H]1C[C@H](C)[C@H](C/C=C(C)/C=C/[C@H]2O[C@](C)(O)C[C@@]3(CO3)[C@@H]2O)O[C@@H]1C,[M+H]+,396773,396775,508.29049,83,15.0,CC(=O)O[C@@H](C)/C=C\C(=O)N[C@@H]1C[C@H](C)[C@H](C/C=C(C)/C=C/[C@H]2O[C@](C)(O)C[C@@]3(CO3)[C@@H]2O)O[C@@H]1C,4 +pos,val,210,POS-C001494,CC(=O)O[C@@H]1C(=O)C2=C(C(=O)C[C@H]3C(C)(C)C(=O)CC[C@]23C)[C@]2(C)C(=O)C[C@H]([C@H](C)CC(=O)CC(C)C(=O)O)[C@@]12C,[M+H]+,411397,411399,571.29016,31,30.0,CC(=O)O[C@@H]1C(=O)C2=C(C(=O)C[C@H]3C(C)(C)C(=O)CC[C@]23C)[C@]2(C)C(=O)C[C@H]([C@H](C)CC(=O)CC(C)C(=O)O)[C@@]12C,7 +pos,val,211,POS-C001502,CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)C(=CC(=O)[C@H]3c3ccoc3)[C@@]21C,[M+H]+,497517,497519,451.2479,22,20.0,CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)C(=CC(=O)[C@H]3c3ccoc3)[C@@]21C,4 +pos,val,212,POS-C001509,CC(=O)O[C@@H]1[C@@H](O)[C@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]([C@@]6(C)CC[C@@H](C(C)(C)O)O6)[C@@H](O)C[C@@]3(C)[C@@H]5C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]4C2(C)C)OC[C@H]1O,[M+H]+,556442,556444,827.47875,39,60.0,CC(=O)O[C@@H]1[C@@H](O)[C@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]([C@@]6(C)CC[C@@H](C(C)(C)O)O6)[C@@H](O)C[C@@]3(C)[C@@H]5C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]4C2(C)C)OC[C@H]1O,7 +pos,val,213,POS-C001528,CC(=O)O[C@H]1CC(C)(C)CC2[C@]13CO[C@@]21CCC2[C@@]4(C)CC[C@H](O[C@@H]5OC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6OC[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@](C)(CO)C4CC[C@@]2(C)[C@]1(C)C[C@H]3O,[M+H]+,428131,428133,1283.62665,28,20.0,CC(=O)O[C@H]1CC(C)(C)CC2[C@]13CO[C@@]21CCC2[C@@]4(C)CC[C@H](O[C@@H]5OC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6OC[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@](C)(CO)C4CC[C@@]2(C)[C@]1(C)C[C@H]3O,7 +pos,val,214,POS-C001541,CC(=O)O[C@H]1[C@H](OC(=O)C(C)C)[C@]2(C)OC3(CC[C@]2(C)[C@H]2CCC[C@]4(CO4)[C@]12C)COC(=O)C3,[M+H]+,389655,389657,479.26394,5,30.0,CC(=O)O[C@H]1[C@H](OC(=O)C(C)C)[C@]2(C)OC3(CC[C@]2(C)[C@H]2CCC[C@]4(CO4)[C@]12C)COC(=O)C3,3 +pos,val,215,POS-C001544,CC(=O)O[C@H]1[C@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]([C@@]6(C)CC[C@@H](C(C)(C)O)O6)[C@@H](O)C[C@@]3(C)[C@@H]5C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]4C2(C)C)OC[C@@H](O)[C@@H]1O,[M+H]+,556448,556450,827.47875,24,15.0,CC(=O)O[C@H]1[C@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]([C@@]6(C)CC[C@@H](C(C)(C)O)O6)[C@@H](O)C[C@@]3(C)[C@@H]5C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]4C2(C)C)OC[C@@H](O)[C@@H]1O,4 +pos,val,216,POS-C001556,CC(=O)Oc1c(C(=O)c2nnc(C)o2)c(=O)n(C)c2ccccc12,[M+H]+,119442,119444,328.0928,16,60.0,CC(=O)Oc1c(C(=O)c2nnc(C)o2)c(=O)n(C)c2ccccc12,4 +pos,val,217,POS-C001579,CC(=O)SCC(Cc1ccccc1)C(=O)NCC(=O)OCc1ccccc1,[M+H]+,316637,316639,386.14205,63,20.0,CC(=O)SCC(Cc1ccccc1)C(=O)NCC(=O)OCc1ccccc1,15 +pos,val,218,POS-C001592,CC(=O)c1c(C)c(C(=O)c2ccc(Cl)cc2)n2ccccc12,[M+H]+,199883,199885,312.07858,13,20.0,CC(=O)c1c(C)c(C(=O)c2ccc(Cl)cc2)n2ccccc12,7 +pos,val,219,POS-C001602,CC(=O)c1c(NNS(=O)(=O)c2ccc(C)cc2)oc(C)cc1=O,[M+H]+,93924,93926,337.08527,121,20.0,CC(=O)c1c(NNS(=O)(=O)c2ccc(C)cc2)oc(C)cc1=O,4 +pos,val,220,POS-C001607,CC(=O)c1c[nH]c2ccccc12,[M+H]+,9605,9607,160.07569,29,20.0,CC(=O)c1c[nH]c2ccccc12,4 +pos,val,221,POS-C001608,CC(=O)c1cc(C(=O)N[C@@H](C)Cn2ccc(-c3ccc(C#N)c(Cl)c3)n2)[nH]n1,[M+H]+,243056,243058,397.11743,83,20.0,CC(=O)c1n[nH]c(C(=O)N[C@@H](C)Cn2ccc(-c3cc(Cl)c(C#N)cc3)n2)c1,7 +pos,val,222,POS-C001617,CC(=O)c1ccc(CCNC(=O)NCc2ccc(Cl)cc2)s1,[M+H]+,129558,129560,337.0772,56,20.0,CC(=O)c1ccc(CCNC(=O)NCc2ccc(Cl)cc2)s1,4 +pos,val,223,POS-C001630,CC(=O)c1ccc(NC(=O)CSc2ncccc2C(=O)O)cc1,[M+H]+,515967,515969,331.0747,19,60.0,CC(=O)c1ccc(NC(=O)CSc2ncccc2C(=O)O)cc1,4 +pos,val,224,POS-C001638,CC(=O)c1ccc(OCC(=O)NCc2sc(-c3ccccc3C)nc2C)cc1,[M+H]+,334124,334126,395.14239,19,45.0,CC(=O)c1ccc(OCC(=O)NCc2sc(-c3ccccc3C)nc2C)cc1,7 +pos,val,225,POS-C001644,CC(=O)c1ccc(S(=O)(=O)NCCn2nc(C)c(-c3ccccc3)c2C)cc1,[M+H]+,315783,315785,398.15329,62,60.0,CC(=O)c1ccc(S(=O)(=O)NCCn2nc(C)c(-c3ccccc3)c2C)cc1,7 +pos,val,226,POS-C001648,CC(=O)c1ccc2c(c1)N(CCCN1CCN(CCO)CC1)c1ccccc1S2,[M+H]+,358685,358687,412.20532,39,45.0,CC(=O)c1cc2c(cc1)Sc1ccccc1N2CCCN1CCN(CCO)CC1,12 +pos,val,227,POS-C001652,CC(=O)c1ccc2cc(NC[C@H](N)C(=O)O)ccc2c1,[M+H]+,513397,513399,273.12337,150,20.0,CC(=O)c1cc2c(cc1)cc(NC[C@H](N)C(=O)O)cc2,4 +pos,val,228,POS-C001653,CC(=O)c1cccc(N=c2scc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2CCO)c1,[M+H]+,492463,492465,488.13084,109,60.0,CC(=O)c1cc(N=c2scc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2CCO)ccc1,5 +pos,val,229,POS-C001656,CC(=O)c1cccc(NC(=O)C2C3CCC(C3)C2C(=O)O)c1,[M+H]+,468895,468897,302.13868,150,20.0,CC(=O)c1cccc(NC(=O)C2C3CCC(C3)C2C(=O)O)c1,4 +pos,val,230,POS-C001660,CC(=O)c1cccc(NC(=O)Cn2c(C)nc(C(C)(C)C)cc2=O)c1,[M+H]+,262223,262225,342.18122,48,60.0,CC(=O)c1cccc(NC(=O)Cn2c(C)nc(C(C)(C)C)cc2=O)c1,7 +pos,val,231,POS-C001666,CC(=O)c1cccc(NC(=O)c2ccc(OC3CCOCC3)nc2)c1,[M+H]+,253152,253154,341.14958,41,20.0,CC(=O)c1cccc(NC(=O)c2ccc(OC3CCOCC3)nc2)c1,4 +pos,val,232,POS-C001672,CC(=O)c1cccc(Nc2nc(Nc3cccc(F)c3)nc(N3CCOCC3)n2)c1,[M+H]+,541856,541858,409.17828,51,20.0,CC(=O)c1cccc(Nc2nc(Nc3cccc(F)c3)nc(N3CCOCC3)n2)c1,6 +pos,val,233,POS-C001673,CC(=O)c1cccc(S(=O)(=O)N2CCC(n3nccn3)CC2)c1,[M+H]+,100987,100989,335.11724,14,30.0,CC(=O)c1cccc(S(=O)(=O)N2CCC(n3nccn3)CC2)c1,4 +pos,val,234,POS-C001675,CC(=O)c1cccc(S(=O)(=O)NCC2CCN(Cc3cc(C)oc3C)CC2)c1,[M+H]+,543731,543733,405.18425,49,20.0,CC(=O)c1cc(S(=O)(=O)NCC2CCN(Cc3c(C)oc(C)c3)CC2)ccc1,4 +pos,val,235,POS-C001676,CC(=O)c1ccccc1N,[M+H]+,558943,558945,136.07569,17,30.0,CC(=O)c1ccccc1N,4 +pos,val,236,POS-C001682,CC(=O)c1cn(CCC(=O)N[C@H](CCCNC(N)=O)C(=O)O)c2ccccc12,[M+H]+,265766,265768,389.18195,29,15.0,CC(=O)c1cn(CCC(=O)N[C@H](CCCNC(N)=O)C(=O)O)c2ccccc12,4 +pos,val,237,POS-C001684,CC(=O)c1nc(-c2ccc(C[C@@H](CNC(=O)CN(C)C)NC(=O)c3ccc(OC(C)C)c(Cl)c3)cc2)cn1C,[M+H]+,403475,403477,554.25286,25,20.0,CC(=O)c1nc(-c2ccc(C[C@@H](CNC(=O)CN(C)C)NC(=O)c3cc(Cl)c(OC(C)C)cc3)cc2)cn1C,4 +pos,val,238,POS-C001685,CC(=O)c1nn(-c2ccc(Cl)cc2)cc1C(=O)c1ccco1,[M+H]+,116356,116358,315.0531,7,20.0,CC(=O)c1nn(-c2ccc(Cl)cc2)cc1C(=O)c1ccco1,4 +pos,val,239,POS-C001688,CC(=O)c1nn(-c2ccccc2)cc1C(=O)c1ccc(C)cc1,[M+H]+,241527,241529,305.12845,10,20.0,CC(=O)c1nn(-c2ccccc2)cc1C(=O)c1ccc(C)cc1,7 +pos,val,240,POS-C001692,CC(=O)c1nnc(-c2cccs2)n1Nc1ccc(I)cc1,[M+H]+,56580,56582,410.97711,53,30.0,CC(=O)c1nnc(-c2cccs2)n1Nc1ccc(I)cc1,4 +pos,val,241,POS-C001694,CC(=O)c1nnc(-c2oc3ccccc3c2C)n1Nc1ccccc1,[M+H]+,242061,242063,333.1346,9,20.0,CC(=O)c1nnc(-c2oc3ccccc3c2C)n1Nc1ccccc1,4 +pos,val,242,POS-C001704,CC(C(=O)CCCCC(O)C(C)O)C(=O)N1C=CCC1,[M+H]+,114617,114619,284.18563,27,15.0,CC(C(=O)CCCCC(O)C(C)O)C(=O)N1C=CCC1,4 +pos,val,243,POS-C001715,CC(C(=O)N1CCCC1CC(=O)O)n1cccn1,[M+H]+,30336,30338,252.13427,42,30.0,CC(C(=O)N1CCCC1CC(=O)O)n1cccn1,4 +pos,val,244,POS-C001731,CC(C(=O)N1Cc2ccccc2C1)n1nc(C(F)(F)F)ccc1=O,[M+H]+,120445,120447,338.11109,16,15.0,CC(C(=O)N1Cc2ccccc2C1)n1nc(C(F)(F)F)ccc1=O,7 +pos,val,245,POS-C001737,CC(C(=O)NC1CCCC1)N1C[C@H](C(=O)O)[C@@H](c2ccccc2)C1,[M+H]+,268385,268387,331.20162,91,60.0,CC(C(=O)NC1CCCC1)N1C[C@H](C(=O)O)[C@@H](c2ccccc2)C1,7 +pos,val,246,POS-C001739,CC(C(=O)NC1CCCc2ccccc21)n1nc2c(cc1=O)CCC2,[M+H]+,289633,289635,338.1863,22,60.0,CC(C(=O)NC1CCCc2ccccc21)n1nc2c(cc1=O)CCC2,4 +pos,val,247,POS-C001746,CC(C(=O)NCCC1CCCC1)n1cc(Br)cn1,[M+H]+,50860,50862,314.08625,26,60.0,CC(C(=O)NCCC1CCCC1)n1cc(Br)cn1,4 +pos,val,248,POS-C001749,CC(C(=O)NCCc1cccs1)n1nc(C2CC2)ccc1=O,[M+H]+,138249,138251,318.12707,20,20.0,CC(C(=O)NCCc1cccs1)n1nc(C2CC2)ccc1=O,4 +pos,val,249,POS-C001761,CC(C(=O)Nc1cc(Cl)ccc1Cl)N1CCn2ccnc21,[M+H]+,60298,60300,325.06174,13,60.0,CC(C(=O)Nc1c(Cl)ccc(Cl)c1)N1CCn2ccnc12,23 +pos,val,250,POS-C001767,CC(C(=O)Nc1ccc2c(c1)OCO2)N1CCCC(O)(C(N)=O)C1,[M+H]+,146028,146030,336.1554,11,20.0,CC(C(=O)Nc1cc2c(cc1)OCO2)N1CCCC(O)(C(N)=O)C1,4 +pos,val,251,POS-C001775,CC(C(=O)Nc1ccccc1Cl)N1CCC(O)(C(N)=O)CC1,[M+H]+,105220,105222,326.1266,17,20.0,CC(C(=O)Nc1ccccc1Cl)N1CCC(O)(C(N)=O)CC1,7 +pos,val,252,POS-C001783,CC(C(=O)Nc1ncccc1O)n1nc(C(F)(F)F)ccc1=O,[M+H]+,36799,36801,329.0856,17,20.0,CC(C(=O)Nc1ncccc1O)n1nc(C(F)(F)F)ccc1=O,7 +pos,val,253,POS-C001796,CC(C(=O)O)N1CCN(c2ccc(Cl)cn2)CC1,[M+H]+,28895,28897,270.10038,64,20.0,CC(C(=O)O)N1CCN(c2ncc(Cl)cc2)CC1,7 +pos,val,254,POS-C001798,CC(C(=O)O)N1CCc2ccccc21,[M+H]+,14692,14694,192.1019,32,60.0,CC(C(=O)O)N1CCc2ccccc21,4 +pos,val,255,POS-C001801,CC(C(=O)O)c1ccc(N2Cc3ccccc3C2=O)cc1,[M+H]+,163002,163004,282.11247,90,20.0,CC(C(=O)O)c1ccc(N2Cc3ccccc3C2=O)cc1,4 +pos,val,256,POS-C001802,CC(C(=O)O)c1ccc2c(c1)CC(=O)c1ccccc1S2,[M+H]+,160483,160485,299.07364,29,20.0,CC(C(=O)O)c1cc2c(cc1)Sc1ccccc1C(=O)C2,4 +pos,val,257,POS-C001805,CC(C(=O)O)c1ccnn1C,[M+H]+,557792,557794,155.0815,23,30.0,CC(C(=O)O)c1ccnn1C,7 +pos,val,258,POS-C001811,CC(C(=O)O)n1ccc(C2CC2)n1,[M+H]+,441020,441022,181.09715,16,20.0,CC(C(=O)O)n1ccc(C2CC2)n1,7 +pos,val,259,POS-C001819,CC(C(=O)c1ccc(Cl)cc1)C1(O)C(=O)N(Cc2ccc3c(c2)OCO3)c2ccccc21,[M+H]+,550104,550106,450.11028,22,60.0,CC(C(=O)c1ccc(Cl)cc1)C1(O)C(=O)N(Cc2ccc3c(c2)OCO3)c2ccccc21,4 +pos,val,260,POS-C001836,CC(C)(C(=O)NCC(F)(F)C(F)(F)F)C(=O)N[C@@H]1C(=O)Nc2ccccc2-c2ccccc21,[M+H]+,331205,331207,470.14976,36,20.0,CC(C)(C(=O)NCC(F)(F)C(F)(F)F)C(=O)N[C@@H]1C(=O)Nc2ccccc2-c2ccccc21,23 +pos,val,261,POS-C001862,CC(C)(C)/[N+]([O-])=C/c1ccccc1,[M+H]+,504642,504644,178.12264,42,20.0,CC(C)(C)/[N+]([O-])=C/c1ccccc1,4 +pos,val,262,POS-C001866,CC(C)(C)C(=O)CC(NC(=O)OCc1ccccc1)c1ccccc1,[M+H]+,321000,321002,340.19072,27,20.0,CC(C)(C)C(=O)CC(NC(=O)OCc1ccccc1)c1ccccc1,4 +pos,val,263,POS-C001868,CC(C)(C)C(=O)COC(=O)c1cccc(-c2nnc(-c3ccccc3)o2)c1,[M+H]+,308773,308775,365.14958,12,45.0,CC(C)(C)C(=O)COC(=O)c1cccc(-c2nnc(-c3ccccc3)o2)c1,4 +pos,val,264,POS-C001871,CC(C)(C)C(=O)N1C2CCC1CC(n1cc(Br)cn1)C2,[M+H]+,109847,109849,340.1019,18,20.0,CC(C)(C)C(=O)N1C2CCC1CC(n1cc(Br)cn1)C2,7 +pos,val,265,POS-C001880,CC(C)(C)C(=O)N1CCCC(C(=O)O)C1,[M+H]+,18908,18910,214.14377,17,20.0,CC(C)(C)C(=O)N1CCCC(C(=O)O)C1,7 +pos,val,266,POS-C001897,CC(C)(C)C(=O)NCC(=O)N1CCC(CCC(=O)O)CC1,[M+H]+,114755,114757,299.19653,10,15.0,CC(C)(C)C(=O)NCC(=O)N1CCC(CCC(=O)O)CC1,4 +pos,val,267,POS-C001900,CC(C)(C)C(=O)NCC1CN(c2ccc3c(c2)OCO3)C(=O)O1,[M+H]+,143095,143097,321.1445,23,30.0,CC(C)(C)C(=O)NCC1CN(c2ccc3c(c2)OCO3)C(=O)O1,7 +pos,val,268,POS-C001912,CC(C)(C)C(=O)Nc1cc2nn(-c3ccccc3)nc2cc1Cl,[M+H]+,467467,467469,329.11636,9,20.0,CC(C)(C)C(=O)Nc1cc2nn(-c3ccccc3)nc2cc1Cl,4 +pos,val,269,POS-C001945,CC(C)(C)C1CCC(N(Cc2ccc(C(=O)NCCC(=O)O)cc2)C(=O)Nc2ccc(OC(F)(F)F)cc2)CC1,[M+H]+,403493,403495,564.26798,125,20.0,CC(C)(C)C1CCC(N(Cc2ccc(C(=O)NCCC(=O)O)cc2)C(=O)Nc2ccc(OC(F)(F)F)cc2)CC1,7 +pos,val,270,POS-C001950,CC(C)(C)C1CCc2c(sc(NC(=O)C3CCCO3)c2C#N)C1,[M+H]+,531416,531418,333.16312,29,20.0,CC(C)(C)C1CCc2c(sc(NC(=O)C3CCCO3)c2C#N)C1,4 +pos,val,271,POS-C001954,CC(C)(C)C1CCc2c(sc3c2C(=O)NC(c2ccco2)N3)C1,[M+H]+,475229,475231,331.14747,33,30.0,CC(C)(C)C1CCc2c(sc3c2C(=O)NC(c2ccco2)N3)C1,4 +pos,val,272,POS-C001961,CC(C)(C)CC(=O)N1Cc2ccccc2CC1C(=O)O,[M+H]+,147163,147165,276.15942,32,20.0,CC(C)(C)CC(=O)N1Cc2ccccc2CC1C(=O)O,4 +pos,val,273,POS-C001962,CC(C)(C)CC(=O)NC1(C(=O)O)CCC1,[M+H]+,18900,18902,214.14377,46,30.0,CC(C)(C)CC(=O)NC1(C(=O)O)CCC1,7 +pos,val,274,POS-C001970,CC(C)(C)CC(C)(C)NC(=O)c1ncoc1C1CC1,[M+H]+,113502,113504,265.19105,37,20.0,CC(C)(C)CC(C)(C)NC(=O)c1c(C2CC2)ocn1,4 +pos,val,275,POS-C001972,CC(C)(C)CC(CC(=O)O)NS(=O)(=O)c1ccccc1C#N,[M+H]+,106047,106049,325.12165,20,30.0,CC(C)(C)CC(CC(=O)O)NS(=O)(=O)c1ccccc1C#N,4 +pos,val,276,POS-C001979,CC(C)(C)CNC(=O)c1ccc(C(=O)O)cn1,[M+H]+,29324,29326,237.12337,24,20.0,CC(C)(C)CNC(=O)c1ncc(C(=O)O)cc1,7 +pos,val,277,POS-C001983,CC(C)(C)Cc1[nH]nc2c1[C@@](C)(c1ccccc1)C1=C(CC(C)(C)CC1=O)N2,[M+H]+,549731,549733,378.25399,68,60.0,CC(C)(C)Cc1c2c(n[nH]1)NC1=C(C(=O)CC(C)(C)C1)[C@]2(C)c1ccccc1,5 +pos,val,278,POS-C001991,CC(C)(C)N1CC(C(=O)O)CC1=O,[M+H]+,443050,443052,186.11247,80,20.0,CC(C)(C)N1CC(C(=O)O)CC1=O,4 +pos,val,279,POS-C002012,CC(C)(C)NC(=O)C1CCN(c2nc3c(F)cc(F)cc3s2)C1,[M+H]+,137222,137224,340.12897,137,20.0,CC(C)(C)NC(=O)C1CCN(c2nc3c(F)cc(F)cc3s2)C1,7 +pos,val,280,POS-C002018,CC(C)(C)NC(=O)CCS(=O)(=O)c1cc(Cl)ccc1Cl,[M+H]+,46445,46447,338.0379,38,20.0,CC(C)(C)NC(=O)CCS(=O)(=O)c1c(Cl)ccc(Cl)c1,4 +pos,val,281,POS-C002021,CC(C)(C)NC(=O)CN1CCN(c2nsc3ccccc23)CC1,[M+H]+,193442,193444,333.17436,6,20.0,CC(C)(C)NC(=O)CN1CCN(c2nsc3ccccc23)CC1,7 +pos,val,282,POS-C002024,CC(C)(C)NC(=O)COc1ccc(CNCc2cccs2)cc1,[M+H]+,531458,531460,333.16312,57,20.0,CC(C)(C)NC(=O)COc1ccc(CNCc2cccs2)cc1,4 +pos,val,283,POS-C002027,CC(C)(C)NC(=O)CSc1nc(=O)c(-c2ccccc2)c(N)[nH]1,[M+H]+,143506,143508,333.13797,26,20.0,CC(C)(C)NC(=O)CSc1nc(=O)c(-c2ccccc2)c(N)[nH]1,9 +pos,val,284,POS-C002033,CC(C)(C)NC(=O)N1CCC(CNC(=O)Nc2cccs2)CC1,[M+H]+,154324,154326,339.18492,38,60.0,CC(C)(C)NC(=O)N1CCC(CNC(=O)Nc2cccs2)CC1,4 +pos,val,285,POS-C002036,CC(C)(C)NC(=O)N1CCC(c2nnc(-c3ccco3)o2)CC1,[M+H]+,149463,149465,319.17647,150,15.0,CC(C)(C)NC(=O)N1CCC(c2nnc(-c3ccco3)o2)CC1,4 +pos,val,286,POS-C002038,CC(C)(C)NC(=O)N1CCN(C(=O)c2cnn3ccccc23)CC1,[M+H]+,191319,191321,330.19245,16,15.0,CC(C)(C)NC(=O)N1CCN(C(=O)c2cnn3ccccc23)CC1,9 +pos,val,287,POS-C002049,CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O,[M+H]+,416123,416125,614.37008,11,20.0,CC(C)(C)NC(=O)[C@@H]1CN(Cc2cnccc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O,15 +pos,val,288,POS-C002053,CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C,[M+H]+,360976,360978,373.28495,73,20.0,CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C,11 +pos,val,289,POS-C002067,CC(C)(C)NCC(O)c1cc(O)cc(O)c1,[M+H]+,32393,32395,226.14377,58,60.0,CC(C)(C)NCC(O)c1cc(O)cc(O)c1,12 +pos,val,290,POS-C002076,CC(C)(C)NCc1cc(Br)ccc1OCc1cccs1,[M+H]+,141136,141138,354.05217,33,30.0,CC(C)(C)NCc1c(OCc2cccs2)ccc(Br)c1,7 +pos,val,291,POS-C002082,CC(C)(C)OC(=O)C1CN(C(=O)OC(C)(C)C)CCN1,[M+H]+,79899,79901,287.19653,42,20.0,CC(C)(C)OC(=O)C1CN(C(=O)OC(C)(C)C)CCN1,4 +pos,val,292,POS-C002092,CC(C)(C)OC(=O)N1CC(CCN2CCOCC2)C1,[M+H]+,79871,79873,271.20162,11,20.0,CC(C)(C)OC(=O)N1CC(CCN2CCOCC2)C1,7 +pos,val,293,POS-C002098,CC(C)(C)OC(=O)N1CC(Sc2ccccn2)C1,[M+H]+,48790,48792,267.11617,15,20.0,CC(C)(C)OC(=O)N1CC(Sc2ccccn2)C1,4 +pos,val,294,POS-C002107,CC(C)(C)OC(=O)N1CCC(C(CO)n2c(-c3ccccc3)nc3ccccc32)CC1,[M+H]+,380658,380660,422.24382,70,20.0,CC(C)(C)OC(=O)N1CCC(C(CO)n2c(-c3ccccc3)nc3ccccc32)CC1,15 +pos,val,295,POS-C002116,CC(C)(C)OC(=O)N1CCC(Nc2cc(Cl)ncn2)CC1,[M+H]+,76472,76474,313.14258,31,30.0,CC(C)(C)OC(=O)N1CCC(Nc2cc(Cl)ncn2)CC1,7 +pos,val,296,POS-C002121,CC(C)(C)OC(=O)N1CCC(c2nc3ccccc3s2)CC1,[M+H]+,186620,186622,319.14747,150,15.0,CC(C)(C)OC(=O)N1CCC(c2nc3ccccc3s2)CC1,4 +pos,val,297,POS-C002132,CC(C)(C)OC(=O)N1CCC2(CC1)Cc1ncccc1C2=O,[M+H]+,186844,186846,303.17032,16,20.0,CC(C)(C)OC(=O)N1CCC2(CC1)Cc1ncccc1C2=O,4 +pos,val,298,POS-C002138,CC(C)(C)OC(=O)N1CCC2(CCCNC2=O)CC1,[M+H]+,79079,79081,269.18597,5,15.0,CC(C)(C)OC(=O)N1CCC2(CCCNC2=O)CC1,4 +pos,val,299,POS-C002147,CC(C)(C)OC(=O)N1CCCC(COc2cc(C(N)=O)ccn2)C1,[M+H]+,194707,194709,336.19178,31,20.0,CC(C)(C)OC(=O)N1CCCC(COc2cc(C(N)=O)ccn2)C1,4 +pos,val,300,POS-C002151,CC(C)(C)OC(=O)N1CCCC(c2ncc(-c3ccccc3)[nH]2)C1,[M+H]+,266980,266982,328.20195,59,60.0,CC(C)(C)OC(=O)N1CCCC(c2ncc(-c3ccccc3)[nH]2)C1,7 +pos,val,301,POS-C002172,CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O,[M+H]+,113670,113672,313.1758,12,60.0,CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O,4 +pos,val,302,POS-C002173,CC(C)(C)OC(=O)N1CCC[C@H]1Cc1nnc(-c2ccccc2)o1,[M+H]+,228377,228379,330.18122,26,60.0,CC(C)(C)OC(=O)N1CCC[C@H]1Cc1nnc(-c2ccccc2)o1,4 +pos,val,303,POS-C002176,CC(C)(C)OC(=O)N1CCN(C(=O)n2cc(-c3ccc(OC(F)(F)F)cc3)nn2)C(Cc2ccccc2)C1,[M+H]+,386166,386168,532.21662,9,20.0,CC(C)(C)OC(=O)N1CCN(C(=O)n2cc(-c3ccc(OC(F)(F)F)cc3)nn2)C(Cc2ccccc2)C1,4 +pos,val,304,POS-C002214,CC(C)(C)OC(=O)N1CCn2c(Br)nnc2C1,[M+H]+,4821,4823,303.04511,24,15.0,CC(C)(C)OC(=O)N1CCn2c(Br)nnc2C1,4 +pos,val,305,POS-C002216,CC(C)(C)OC(=O)N1CCn2cnc(Br)c2C1,[M+H]+,17057,17059,302.04987,62,20.0,CC(C)(C)OC(=O)N1CCn2cnc(Br)c2C1,4 +pos,val,306,POS-C002222,CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1C(C(=O)O)N2Cc1ccccc1,[M+H]+,231349,231351,333.18088,10,60.0,CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1C(C(=O)O)N2Cc1ccccc1,7 +pos,val,307,POS-C002224,CC(C)(C)OC(=O)N1C[C@H]2CC(N)C[C@H]2C1,[M+H]+,33309,33311,227.1754,13,15.0,CC(C)(C)OC(=O)N1C[C@H]2CC(N)C[C@H]2C1,4 +pos,val,308,POS-C002233,CC(C)(C)OC(=O)NC1CCC(NCc2cccc(-c3ccncc3)c2)CC1,[M+H]+,359577,359579,382.2489,27,60.0,CC(C)(C)OC(=O)NC1CCC(NCc2cccc(-c3ccncc3)c2)CC1,7 +pos,val,309,POS-C002240,CC(C)(C)OC(=O)NC1CCN(Cc2ccccc2)C1,[M+H]+,521027,521029,277.19105,92,20.0,CC(C)(C)OC(=O)NC1CCN(Cc2ccccc2)C1,7 +pos,val,310,POS-C002245,CC(C)(C)OC(=O)NCC(=O)N1CCC(n2cnc3ccccc32)C1,[M+H]+,231829,231831,345.19212,18,20.0,CC(C)(C)OC(=O)NCC(=O)N1CCC(n2cnc3ccccc32)C1,4 +pos,val,311,POS-C002246,CC(C)(C)OC(=O)NCC1(CC(=O)O)CCCCC1,[M+H]+,511778,511780,272.18563,13,20.0,CC(C)(C)OC(=O)NCC1(CC(=O)O)CCCCC1,0 +pos,val,312,POS-C002247,CC(C)(C)OC(=O)NCC12CCC(N)(CC1)CC2,[M+H]+,79796,79798,255.2067,10,20.0,CC(C)(C)OC(=O)NCC12CCC(N)(CC1)CC2,7 +pos,val,313,POS-C002257,CC(C)(C)OC(=O)NCCSSc1ccccn1,[M+H]+,31308,31310,287.08825,20,15.0,CC(C)(C)OC(=O)NCCSSc1ccccn1,4 +pos,val,314,POS-C002263,CC(C)(C)OC(=O)NCc1nnc2cc(C(F)(F)F)ccn12,[M+H]+,43217,43219,317.12199,13,60.0,CC(C)(C)OC(=O)NCc1nnc2cc(C(F)(F)F)ccn12,7 +pos,val,315,POS-C002268,CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC(C(=O)O)CC1,[M+H]+,344427,344429,416.218,46,60.0,CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC(C(=O)O)CC1,4 +pos,val,316,POS-C002273,CC(C)(C)OC(=O)N[C@@H]1CNC[C@H](C(F)(F)F)C1,[M+H]+,18680,18682,269.14714,14,20.0,CC(C)(C)OC(=O)N[C@@H]1CNC[C@H](C(F)(F)F)C1,4 +pos,val,317,POS-C002275,CC(C)(C)OC(=O)N[C@H](CO)CC1CCNC1=O,[M+H]+,33400,33402,259.16523,14,20.0,CC(C)(C)OC(=O)N[C@H](CO)CC1CCNC1=O,4 +pos,val,318,POS-C002277,CC(C)(C)OC(=O)N[C@H]1CCC[C@H](NC(=O)OCc2ccccc2)C1,[M+H]+,536619,536621,349.21218,22,20.0,CC(C)(C)OC(=O)N[C@H]1CCC[C@H](NC(=O)OCc2ccccc2)C1,4 +pos,val,319,POS-C002279,CC(C)(C)OC(=O)Nc1cc(Br)c(NC[C@@H](O)COCc2ccccc2)cc1F,[M+H]+,321233,321235,469.11327,9,60.0,CC(C)(C)OC(=O)Nc1cc(Br)c(NC[C@@H](O)COCc2ccccc2)cc1F,15 +pos,val,320,POS-C002283,CC(C)(C)OC(=O)Nc1ccc(Cl)cc1N1CCOCC1,[M+H]+,107741,107743,313.13135,25,30.0,CC(C)(C)OC(=O)Nc1ccc(Cl)cc1N1CCOCC1,4 +pos,val,321,POS-C002291,CC(C)(C)OC(=O)[C@H](CCc1ccccc1)NC(=O)c1ccc(N)c(CCc2ccc(O)cc2)c1,[M+H]+,403229,403231,475.25913,76,20.0,CC(C)(C)OC(=O)[C@H](CCc1ccccc1)NC(=O)c1cc(CCc2ccc(O)cc2)c(N)cc1,4 +pos,val,322,POS-C002292,CC(C)(C)OC(=O)c1ccc(-n2[nH]cc(-n3ccnn3)c2=O)nc1,[M+H]+,94497,94499,329.13566,27,20.0,CC(C)(C)OC(=O)c1cnc(-n2[nH]cc(-n3ccnn3)c2=O)cc1,4 +pos,val,323,POS-C002293,CC(C)(C)OC(=O)n1cc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c2ccccc21,[M+H]+,408608,408610,527.21766,9,20.0,CC(C)(C)OC(=O)n1cc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c2ccccc21,4 +pos,val,324,POS-C002296,CC(C)(C)Oc1cc(CCC(C)(C)N2Cc3ccc(S(C)(=O)=O)cc3C2)ccc1O,[M+H]+,371952,371954,432.22031,12,15.0,CC(C)(C)Oc1c(O)ccc(CCC(C)(C)N2Cc3c(cc(S(C)(=O)=O)cc3)C2)c1,4 +pos,val,325,POS-C002298,CC(C)(C)Oc1ccc(C[C@H](NC(=O)OCc2ccccc2)C(=O)O)cc1,[M+H]+,321126,321128,372.18055,5,30.0,CC(C)(C)Oc1ccc(C[C@H](NC(=O)OCc2ccccc2)C(=O)O)cc1,4 +pos,val,326,POS-C002300,CC(C)(C)S(=O)(=O)CC(=O)N1CCCC(c2n[nH]c(=O)o2)C1,[M+H]+,52221,52223,332.12747,98,20.0,CC(C)(C)S(=O)(=O)CC(=O)N1CCCC(c2n[nH]c(=O)o2)C1,4 +pos,val,327,POS-C002301,CC(C)(C)S(=O)(=O)NC1CCC(C(=O)Nc2ccc(C(F)(F)F)cn2)CC1,[M+H]+,470861,470863,408.15632,22,30.0,CC(C)(C)S(=O)(=O)NC1CCC(C(=O)Nc2ncc(C(F)(F)F)cc2)CC1,4 +pos,val,328,POS-C002305,CC(C)(C)S(=O)(=O)c1cc2c(Nc3ccc4scnc4c3)ncnc2cc1OCCOP(=O)(O)O,[M+H]+,316068,316070,539.08185,45,20.0,CC(C)(C)S(=O)(=O)c1c(OCCOP(=O)(O)O)cc2ncnc(Nc3cc4c(cc3)scn4)c2c1,4 +pos,val,329,POS-C002308,CC(C)(C)SCc1nnc2sc(-c3cccnc3)nn12,[M+H]+,43950,43952,306.08416,37,60.0,CC(C)(C)SCc1nnc2sc(-c3cccnc3)nn12,7 +pos,val,330,POS-C002317,CC(C)(C)[S@+]([O-])N1CCC[C@H]1c1cncc(Br)c1,[M+H]+,49788,49790,331.04742,35,20.0,CC(C)(C)[S@+]([O-])N1CCC[C@H]1c1cncc(Br)c1,7 +pos,val,331,POS-C002320,CC(C)(C)c1[nH]cnc1/C=c1\[nH]c(=O)/c(=C/c2ccccc2)[nH]c1=O,[M+H]+,253908,253910,337.1659,62,45.0,CC(C)(C)c1c(/C=c2\[nH]c(=O)/c(=C/c3ccccc3)[nH]c2=O)nc[nH]1,4 +pos,val,332,POS-C002322,CC(C)(C)c1[nH]ncc1C(=O)N1CCN(c2ncnc3sccc23)CC1,[M+H]+,226492,226494,371.16486,6,20.0,CC(C)(C)c1c(C(=O)N2CCN(c3c4ccsc4ncn3)CC2)cn[nH]1,7 +pos,val,333,POS-C002329,CC(C)(C)c1cc(C(=O)NC2CCCCC2)nc2ccnn12,[M+H]+,193228,193230,301.20229,74,20.0,CC(C)(C)c1cc(C(=O)NC2CCCCC2)nc2ccnn12,4 +pos,val,334,POS-C002334,CC(C)(C)c1cc(C(C)(C)C)c(NC(=O)c2c[nH]c3ccccc3c2=O)cc1O,[M+H]+,368687,368689,393.21727,17,20.0,CC(C)(C)c1c(O)cc(NC(=O)c2c[nH]c3ccccc3c2=O)c(C(C)(C)C)c1,15 +pos,val,335,POS-C002343,CC(C)(C)c1cc(NC(=O)c2ccc3nc(C4CC4)cn3n2)on1,[M+H]+,177431,177433,326.16115,45,60.0,CC(C)(C)c1cc(NC(=O)c2ccc3nc(C4CC4)cn3n2)on1,7 +pos,val,336,POS-C002347,CC(C)(C)c1cc2c(N3CCC(CO)CC3)nccn2n1,[M+H]+,464614,464616,289.20229,67,20.0,CC(C)(C)c1nn2ccnc(N3CCC(CO)CC3)c2c1,5 +pos,val,337,POS-C002350,CC(C)(C)c1ccc(-c2nn3c(-c4ccco4)nnc3s2)cc1,[M+H]+,165552,165554,325.11176,149,20.0,CC(C)(C)c1ccc(-c2nn3c(-c4ccco4)nnc3s2)cc1,7 +pos,val,338,POS-C002355,CC(C)(C)c1ccc(=O)n(C2CCN(C(=O)COc3ccc4ccccc4c3)CC2)n1,[M+H]+,379550,379552,420.22817,18,20.0,CC(C)(C)c1ccc(=O)n(C2CCN(C(=O)COc3ccc4ccccc4c3)CC2)n1,7 +pos,val,339,POS-C002356,CC(C)(C)c1ccc(=O)n(C2CCN(C(=O)c3cccc4[nH]ccc34)CC2)n1,[M+H]+,341091,341093,379.21285,21,20.0,CC(C)(C)c1nn(C2CCN(C(=O)c3c4cc[nH]c4ccc3)CC2)c(=O)cc1,4 +pos,val,340,POS-C002368,CC(C)(C)c1ccc(C(=O)NC(=S)Nc2ccc(N)cc2)cc1,[M+H]+,221788,221790,328.14781,10,30.0,CC(C)(C)c1ccc(C(=O)NC(=S)Nc2ccc(N)cc2)cc1,7 +pos,val,341,POS-C002372,CC(C)(C)c1ccc(C(=O)NCCC(O)c2cccc(Cl)c2)cc1,[M+H]+,539727,539729,346.15683,23,60.0,CC(C)(C)c1ccc(C(=O)NCCC(O)c2cccc(Cl)c2)cc1,4 +pos,val,342,POS-C002397,CC(C)(C)c1ccc(N2CC3CN(CC4CCCOC4)CC3C2)nn1,[M+H]+,485209,485211,345.26489,41,60.0,CC(C)(C)c1ccc(N2CC3CN(CC4CCCOC4)CC3C2)nn1,5 +pos,val,343,POS-C002419,CC(C)(C)c1ccc(OCC2CCN(C(=O)C3CC=CC3)C2)nn1,[M+H]+,270194,270196,330.2176,19,60.0,CC(C)(C)c1ccc(OCC2CCN(C(=O)C3CC=CC3)C2)nn1,7 +pos,val,344,POS-C002434,CC(C)(C)c1ccc(S(=O)(=O)NCc2ccc(C(=O)N3CCN(c4ccccc4)CC3)cc2)cc1,[M+H]+,399606,399608,492.23154,5,30.0,CC(C)(C)c1ccc(S(=O)(=O)NCc2ccc(C(=O)N3CCN(c4ccccc4)CC3)cc2)cc1,7 +pos,val,345,POS-C002448,CC(C)(C)c1ccnc(-c2cc(C(C)(C)C)cc(C(N)=NC#N)n2)c1,[M+H]+,295321,295323,336.21827,30,45.0,CC(C)(C)c1ccnc(-c2cc(C(C)(C)C)cc(C(N)=NC#N)n2)c1,7 +pos,val,346,POS-C002457,CC(C)(C)c1cn(C2CC3CCC(C2)N3c2ccncc2Cl)nn1,[M+H]+,230193,230195,346.1793,92,20.0,CC(C)(C)c1cn(C2CC3CCC(C2)N3c2ccncc2Cl)nn1,7 +pos,val,347,POS-C002478,CC(C)(C)c1csc(NC(=O)CSC2=NCCS2)n1,[M+H]+,30572,30574,316.06065,15,15.0,CC(C)(C)c1csc(NC(=O)CSC2=NCCS2)n1,9 +pos,val,348,POS-C002481,CC(C)(C)c1csc(SCC(=O)Nc2cccc3nsnc23)n1,[M+H]+,94386,94388,365.0559,48,20.0,CC(C)(C)c1csc(SCC(=O)Nc2cccc3nsnc23)n1,7 +pos,val,349,POS-C002485,CC(C)(C)c1nc(C(=O)N2Cc3ccccc3C[C@H]2C(N)=O)cs1,[M+H]+,220846,220848,344.14272,11,20.0,CC(C)(C)c1nc(C(=O)N2Cc3ccccc3C[C@H]2C(N)=O)cs1,4 +pos,val,350,POS-C002487,CC(C)(C)c1nc(CC(=O)Nc2nc(CN3CCOCC3)cs2)cs1,[M+H]+,193283,193285,381.14134,6,30.0,CC(C)(C)c1nc(CC(=O)Nc2nc(CN3CCOCC3)cs2)cs1,7 +pos,val,351,POS-C002502,CC(C)(C)c1nc2ccccc2n1C1CN(c2nccn3nccc23)C1,[M+H]+,288041,288043,347.19787,3,20.0,CC(C)(C)c1nc2ccccc2n1C1CN(c2nccn3nccc23)C1,7 +pos,val,352,POS-C002504,CC(C)(C)c1ncc(C(=O)O)o1,[M+H]+,435559,435561,170.08117,55,20.0,CC(C)(C)c1ncc(C(=O)O)o1,7 +pos,val,353,POS-C002507,CC(C)(C)c1ncc(NC(=O)N2CCOCC2)cn1,[M+H]+,51410,51412,265.1659,150,20.0,CC(C)(C)c1ncc(NC(=O)N2CCOCC2)cn1,7 +pos,val,354,POS-C002510,CC(C)(C)c1nn(-c2ccccc2)cc1C(=O)NC1CCN(C(N)=O)C1,[M+H]+,267681,267683,356.2081,70,20.0,CC(C)(C)c1nn(-c2ccccc2)cc1C(=O)NC1CCN(C(N)=O)C1,4 +pos,val,355,POS-C002520,CC(C)(C)c1nnc2ccc(C(=O)O)cn12,[M+H]+,14441,14443,220.10805,46,45.0,CC(C)(C)c1nnc2ccc(C(=O)O)cn12,7 +pos,val,356,POS-C002521,CC(C)(C)c1nnc2sc(-c3cccc4ccccc34)nn12,[M+H]+,165630,165632,309.11684,137,20.0,CC(C)(C)c1nnc2sc(-c3cccc4ccccc34)nn12,4 +pos,val,357,POS-C002528,CC(C)(C)c1nsc(NC(=O)NCc2cccnc2)n1,[M+H]+,47602,47604,292.12266,33,60.0,CC(C)(C)c1nsc(NC(=O)NCc2cnccc2)n1,7 +pos,val,358,POS-C002531,CC(C)(C)c1nsc(NCC2(O)CCCC2)n1,[M+H]+,33081,33083,256.14781,104,20.0,CC(C)(C)c1nsc(NCC2(O)CCCC2)n1,7 +pos,val,359,POS-C002545,CC(C)(C)n1cc(NC(=O)C2CCCN(CC(F)(F)F)C2)cn1,[M+H]+,112104,112106,333.18967,26,60.0,CC(C)(C)n1cc(NC(=O)C2CCCN(CC(F)(F)F)C2)cn1,7 +pos,val,360,POS-C002547,CC(C)(C)n1cc(NC(=O)N2CCCc3ccccc3C2)cn1,[M+H]+,476062,476064,313.20229,37,30.0,CC(C)(C)n1cc(NC(=O)N2CCCc3ccccc3C2)cn1,7 +pos,val,361,POS-C002553,CC(C)(C)n1nc(-c2cccc3ccccc23)c2c(N)ncnc21,[M+H]+,249982,249984,318.17132,38,60.0,CC(C)(C)n1nc(-c2cccc3ccccc23)c2c(N)ncnc21,14 +pos,val,362,POS-C002554,CC(C)(C)n1nc(C(=O)O)cc1C1CC1,[M+H]+,448264,448266,209.12845,110,20.0,CC(C)(C)n1nc(C(=O)O)cc1C1CC1,7 +pos,val,363,POS-C002555,CC(C)(C)n1nc(C2CCC(=O)C2)cc1NC(=O)OCc1ccccc1,[M+H]+,484414,484416,356.19687,20,20.0,CC(C)(C)n1nc(C2CCC(=O)C2)cc1NC(=O)OCc1ccccc1,7 +pos,val,364,POS-C002567,CC(C)(C)n1nccc1NC(=O)c1nc2ccccc2cc1C1CC1,[M+H]+,539409,539411,335.18664,4,15.0,CC(C)(C)n1nccc1NC(=O)c1nc2ccccc2cc1C1CC1,6 +pos,val,365,POS-C002572,CC(C)(CC(=O)O)CC(=O)Nc1cccc(CCc2ccncc2)c1,[M+H]+,483900,483902,341.18597,81,20.0,CC(C)(CC(=O)O)CC(=O)Nc1cccc(CCc2ccncc2)c1,7 +pos,val,366,POS-C002608,CC(C)(N)C(=O)NCC1(Cc2cccc(Br)c2)CC1,[M+H]+,107632,107634,325.091,32,20.0,CC(C)(N)C(=O)NCC1(Cc2cc(Br)ccc2)CC1,7 +pos,val,367,POS-C002610,CC(C)(N)CC(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)C1=O,[M+H]+,497827,497829,510.2612,53,20.0,CC(C)(N)CC(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3-c3n[nH]nn3)cc2)C1=O,7 +pos,val,368,POS-C002617,CC(C)(NC(=O)Nc1ccccc1)C(=O)O,[M+H]+,15790,15792,223.10772,15,20.0,CC(C)(NC(=O)Nc1ccccc1)C(=O)O,7 +pos,val,369,POS-C002628,CC(C)(NS(C)(=O)=O)c1cn(-c2cccc3ccccc23)nn1,[M+H]+,135509,135511,331.12232,57,20.0,CC(C)(NS(C)(=O)=O)c1cn(-c2cccc3ccccc23)nn1,4 +pos,val,370,POS-C002646,CC(C)(O)CN1CCN(C(=O)c2ccccc2N2CCOCC2)CC1,[M+H]+,271938,271940,348.22817,29,20.0,CC(C)(O)CN1CCN(C(=O)c2ccccc2N2CCOCC2)CC1,7 +pos,val,371,POS-C002647,CC(C)(O)CNC(=O)c1ccc(Cl)c2occc12,[M+H]+,41335,41337,268.0735,16,15.0,CC(C)(O)CNC(=O)c1c2ccoc2c(Cl)cc1,4 +pos,val,372,POS-C002648,CC(C)(O)CNS(=O)(=O)c1ccc(C#N)cc1NCc1ccn[nH]1,[M+H]+,104168,104170,350.12814,33,20.0,CC(C)(O)CNS(=O)(=O)c1c(NCc2ccn[nH]2)cc(C#N)cc1,4 +pos,val,373,POS-C002652,CC(C)(O)CS(=O)(=O)Nc1ccc2c(c1)CCN(C(=O)COc1cccnc1)C2,[M+H]+,295234,295236,420.15877,137,20.0,CC(C)(O)CS(=O)(=O)Nc1cc2c(cc1)CN(C(=O)COc1cnccc1)CC2,7 +pos,val,374,POS-C002654,CC(C)(O)[C@@H]1CC[C@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)[C@@H](O)CC[C@@]56C[C@@]46CC[C@]23C)O1,[M+H]+,498334,498336,491.3731,18,60.0,CC(C)(O)[C@@H]1CC[C@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)[C@@H](O)CC[C@@]56C[C@@]46CC[C@]23C)O1,4 +pos,val,375,POS-C002656,CC(C)(O)[C@@H]1CC[C@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]56C[C@@]46CC[C@]23C)O1,[M+H]+,420345,420347,785.46818,5,15.0,CC(C)(O)[C@@H]1CC[C@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]56C[C@@]46CC[C@]23C)O1,4 +pos,val,376,POS-C002672,CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1,[M+H]+,555240,555242,586.21772,21,60.0,CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1,15 +pos,val,377,POS-C002684,CC(C)(O[C@@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C(O)COc1c2ccoc2cc2oc(=O)ccc12,[M+H]+,395460,395462,599.19705,23,60.0,CC(C)(O[C@@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C(O)COc1c2ccc(=O)oc2cc2c1cco2,9 +pos,val,378,POS-C002695,CC(C)(Oc1ccc(Cl)cc1)c1nc(-c2ccncc2)no1,[M+H]+,515827,515829,316.08473,20,20.0,CC(C)(Oc1ccc(Cl)cc1)c1nc(-c2ccncc2)no1,7 +pos,val,379,POS-C002706,CC(C)=C(C)CC(OC1OC(CO)C(O)C(O)C1O)C(C)C1CCC2C3CC=C4CC(OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(O)C5O)CC(O)C4(C)C3CCC12C,[M+H]+,556527,556529,917.51044,19,15.0,CC(C)=C(C)CC(OC1OC(CO)C(O)C(O)C1O)C(C)C1CCC2C3CC=C4CC(OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(O)C5O)CC(O)C4(C)C3CCC12C,4 +pos,val,380,POS-C002707,CC(C)=C1C[C@@]2(C)C(=CC1=O)CC[C@@H](O)[C@@H]2C,[M+H]+,111609,111611,235.16926,113,20.0,CC(C)=C1C[C@@]2(C)C(=CC1=O)CC[C@@H](O)[C@@H]2C,7 +pos,val,381,POS-C002713,CC(C)=CC1C[C@](C)(O)[C@@H]2[C@H]3CCC4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1,[M+H]+,556886,556888,1075.56835,21,20.0,CC(C)=CC1C[C@](C)(O)[C@@H]2[C@H]3CCC4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1,7 +pos,val,382,POS-C002715,CC(C)=CCC/C(C)=C/CC/C(C)=C/Cc1c(O)cc2c(c1O)CN(C(CCC(=O)O)C(=O)O)C2=O,[M+H]+,400626,400628,500.26428,150,20.0,CC(C)=CCC/C(C)=C/CC/C(C)=C/Cc1c(O)cc2C(=O)N(C(CCC(=O)O)C(=O)O)Cc2c1O,7 +pos,val,383,POS-C002718,CC(C)=CCC/C(C)=C/COc1c2ccoc2cc2oc(=O)ccc12,[M+H]+,487108,487110,339.15909,12,30.0,CC(C)=CCC/C(C)=C/COc1c2ccc(=O)oc2cc2c1cco2,4 +pos,val,384,POS-C002721,CC(C)=CCC/C(C)=C/COc1ccc2ccc(=O)oc2c1CC=C(C)C,[M+H]+,494293,494295,367.22677,35,20.0,CC(C)=CCC/C(C)=C/COc1c(CC=C(C)C)c2c(cc1)ccc(=O)o2,4 +pos,val,385,POS-C002726,CC(C)=CCC/C(C)=C/Cc1cc2ccc(=O)oc2cc1O,[M+H]+,480005,480007,299.16417,11,30.0,CC(C)=CCC/C(C)=C/Cc1c(O)cc2oc(=O)ccc2c1,4 +pos,val,386,POS-C002732,CC(C)=CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCC/C(C)=C/CC/C(C)=C/CO,[M+H]+,422811,422813,739.64463,21,15.0,CC(C)=CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCC/C(C)=C/CC/C(C)=C/CO,5 +pos,val,387,POS-C002748,CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)CC1[C@@]3(C)CC[C@H](O)C(C)(C)C3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C[C@]12C,[M+H]+,424240,424242,947.55739,11,15.0,CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)CC1[C@@]3(C)CC[C@H](O)C(C)(C)C3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C[C@]12C,7 +pos,val,388,POS-C002759,CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O)C[C@]12C,[M+H]+,420445,420447,771.48892,28,15.0,CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O)C[C@]12C,4 +pos,val,389,POS-C002761,CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C,[M+H]+,426662,426664,1211.64191,26,60.0,CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C,7 +pos,val,390,POS-C002763,CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C1CC[C@]2(C)[C@@H]1[C@H](O)CC1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C,[M+H]+,426011,426013,1109.61022,16,15.0,CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C1CC[C@]2(C)[C@@H]1[C@H](O)CC1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C,7 +pos,val,391,POS-C002782,CC(C)=CCc1c(O)c(CC=C(C)C)c2occ(-c3ccc(O)cc3)c(=O)c2c1O,[M+H]+,377806,377808,407.1853,4,20.0,CC(C)=CCc1c(O)c(CC=C(C)C)c2occ(-c3ccc(O)cc3)c(=O)c2c1O,7 +pos,val,392,POS-C002791,CC(C)=CCc1c(O)cc2oc3cc(O)c(O)c(CCC(C)(C)O)c3c(=O)c2c1O,[M+H]+,356590,356592,415.17513,10,20.0,CC(C)=CCc1c(O)cc2oc3cc(O)c(O)c(CCC(C)(C)O)c3c(=O)c2c1O,7 +pos,val,393,POS-C002795,CC(C)=CCc1c(O)ccc(C(=O)[C@@H]2[C@@H](c3c(O)cc(O)c4c(=O)c(CC=C(C)C)c(-c5ccc(O)cc5O)oc34)C=C(C)C[C@H]2c2ccc(O)cc2O)c1O,[M+H]+,422412,422414,761.29564,42,20.0,CC(C)=CCc1c(O)ccc(C(=O)[C@@H]2[C@@H](c3c(O)cc(O)c4c(=O)c(CC=C(C)C)c(-c5ccc(O)cc5O)oc34)C=C(C)C[C@H]2c2ccc(O)cc2O)c1O,7 +pos,val,394,POS-C002796,CC(C)=CCc1c(O)ccc2c1O[C@H](c1ccc(O)cc1)CC2=O,[M+H]+,283886,283888,325.14344,31,20.0,CC(C)=CCc1c(O)ccc2c1O[C@H](c1ccc(O)cc1)CC2=O,4 +pos,val,395,POS-C002801,CC(C)=CCc1c2c(c(O)c3c1O[C@]14C(=C[C@@H]5C[C@H]1C(C)(C)O[C@@]4(C/C=C(/C)C(=O)O)C5=O)C3=O)C=CC(C)(C)O2,[M+H]+,554644,554646,561.24829,70,30.0,CC(C)=CCc1c2c(c(O)c3c1O[C@]14C(=C[C@@H]5C[C@H]1C(C)(C)O[C@@]4(C/C=C(/C)C(=O)O)C5=O)C3=O)C=CC(C)(C)O2,7 +pos,val,396,POS-C002802,CC(C)=CCc1c2c(c3occ(-c4ccc(O)c(O)c4)c(=O)c3c1O)C=CC(C)(C)O2,[M+H]+,376396,376398,421.16456,11,30.0,CC(C)=CCc1c2OC(C)(C)C=Cc2c2occ(-c3cc(O)c(O)cc3)c(=O)c2c1O,7 +pos,val,397,POS-C002807,CC(C)=CCc1cc(-c2cc(=O)c3cc(CC=C(C)C)c(O)cc3o2)ccc1O,[M+H]+,377785,377787,391.19038,17,45.0,CC(C)=CCc1cc(-c2cc(=O)c3cc(CC=C(C)C)c(O)cc3o2)ccc1O,7 +pos,val,398,POS-C002811,CC(C)=CCc1cc(-c2coc3cc(O)ccc3c2=O)ccc1O,[M+H]+,278784,278786,323.12779,147,20.0,CC(C)=CCc1c(O)ccc(-c2coc3c(ccc(O)c3)c2=O)c1,4 +pos,val,399,POS-C002814,CC(C)=CCc1cc(C2CC(=O)c3ccc(O)cc3O2)ccc1O,[M+H]+,283920,283922,325.14344,36,60.0,CC(C)=CCc1c(O)ccc(C2CC(=O)c3c(cc(O)cc3)O2)c1,4 +pos,val,400,POS-C002816,CC(C)=CCc1cc([C@@H]2CC(=O)c3ccc(O)c(CC=C(C)C)c3O2)ccc1O,[M+H]+,379360,379362,393.20603,17,20.0,CC(C)=CCc1cc([C@@H]2CC(=O)c3ccc(O)c(CC=C(C)C)c3O2)ccc1O,7 +pos,val,401,POS-C002821,CC(C)=CCn1cnc(N)c2ncnc1-2,[M+H]+,3391,3393,204.12437,93,20.0,CC(C)=CCn1cnc(N)c2ncnc-21,4 +pos,val,402,POS-C002827,CC(C)=C[C@H]1C[C@](C)(O)[C@@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1,[M+H]+,500417,500419,1207.61061,64,20.0,CC(C)=C[C@H]1C[C@](C)(O)[C@@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1,4 +pos,val,403,POS-C002853,CC(C)C(=O)NC(Cc1ccccc1)c1nc2ccccc2[nH]1,[M+H]+,255740,255742,308.17574,16,60.0,CC(C)C(=O)NC(Cc1ccccc1)c1nc2ccccc2[nH]1,15 +pos,val,404,POS-C002862,CC(C)C(=O)NCCNC(=O)C1CCCN(C(=O)Nc2ccccc2F)C1,[M+H]+,270025,270027,379.214,24,20.0,CC(C)C(=O)NCCNC(=O)C1CCCN(C(=O)Nc2ccccc2F)C1,7 +pos,val,405,POS-C002865,CC(C)C(=O)N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1,[M+H]+,452327,452329,283.12885,24,20.0,CC(C)C(=O)N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1,4 +pos,val,406,POS-C002866,CC(C)C(=O)Nc1cc(C(=O)N2CCC(O)(c3ccccc3)CC2)ccn1,[M+H]+,542819,542821,368.19687,6,20.0,CC(C)C(=O)Nc1nccc(C(=O)N2CCC(O)(c3ccccc3)CC2)c1,7 +pos,val,407,POS-C002870,CC(C)C(=O)Nc1cc(C(=O)Nc2cccnc2N2CCCCC2)ccn1,[M+H]+,295411,295413,368.2081,150,20.0,CC(C)C(=O)Nc1nccc(C(=O)Nc2c(N3CCCCC3)nccc2)c1,7 +pos,val,408,POS-C002876,CC(C)C(=O)Nc1ccc(NC(=O)N2CCN(Cc3nccn3C)CC2)cc1,[M+H]+,299611,299613,385.23465,94,20.0,CC(C)C(=O)Nc1ccc(NC(=O)N2CCN(Cc3nccn3C)CC2)cc1,7 +pos,val,409,POS-C002879,CC(C)C(=O)Nc1cccc(C(=O)OCc2ccc(Cl)c(Cl)c2)c1,[M+H]+,205583,205585,366.06583,15,20.0,CC(C)C(=O)Nc1cccc(C(=O)OCc2ccc(Cl)c(Cl)c2)c1,3 +pos,val,410,POS-C002881,CC(C)C(=O)Nc1cccc(NC(=O)c2cccc(-c3ncn[nH]3)c2)c1,[M+H]+,250199,250201,350.16115,21,60.0,CC(C)C(=O)Nc1cccc(NC(=O)c2cccc(-c3ncn[nH]3)c2)c1,7 +pos,val,411,POS-C002882,CC(C)C(=O)Nc1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1,[M+H]+,452573,452575,298.13975,54,20.0,CC(C)C(=O)Nc1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1,4 +pos,val,412,POS-C002883,CC(C)C(=O)Nc1nc(CC(=O)N2C[C@@H](F)C[C@H]2CO)cs1,[M+H]+,75226,75228,330.12822,18,20.0,CC(C)C(=O)Nc1nc(CC(=O)N2C[C@@H](F)C[C@H]2CO)cs1,7 +pos,val,413,POS-C002902,CC(C)C(C(=O)Nc1c2c(nn1C)CSC2)n1cccc1,[M+H]+,106984,106986,305.14306,27,20.0,CC(C)C(C(=O)Nc1c2CSCc2nn1C)n1cccc1,9 +pos,val,414,POS-C002905,CC(C)C(C(=O)O)N1CCN(C)CC1,[M+H]+,6050,6052,201.15975,26,20.0,CC(C)C(C(=O)O)N1CCN(C)CC1,7 +pos,val,415,POS-C002910,CC(C)C(C)(C)NC(=O)CN1Cc2c(cnn2-c2ccccc2)C1=O,[M+H]+,265191,265193,341.1972,25,60.0,CC(C)C(C)(C)NC(=O)CN1Cc2c(cnn2-c2ccccc2)C1=O,4 +pos,val,416,POS-C002914,CC(C)C(C)C(=O)NC1(C(=O)O)CCC1,[M+H]+,18887,18889,214.14377,25,20.0,CC(C)C(C)C(=O)NC1(C(=O)O)CCC1,7 +pos,val,417,POS-C002917,CC(C)C(CN(C)C)NC(=O)c1nncc2ccccc12,[M+H]+,148817,148819,287.18664,55,20.0,CC(C)C(CN(C)C)NC(=O)c1nncc2ccccc12,7 +pos,val,418,POS-C002941,CC(C)C(NC(=O)c1cccs1)c1nnc(SCC(=O)Nc2nc3ccccc3s2)n1C,[M+H]+,314260,314262,487.10391,24,60.0,CC(C)C(NC(=O)c1cccs1)c1nnc(SCC(=O)Nc2nc3ccccc3s2)n1C,7 +pos,val,419,POS-C002950,CC(C)C(O)Cc1cn([C@@H](C)c2ccccn2)nn1,[M+H]+,75671,75673,261.17099,48,20.0,CC(C)C(O)Cc1cn([C@@H](C)c2ccccn2)nn1,7 +pos,val,420,POS-C002971,CC(C)C1CCC(C(=O)N[C@H](Cc2ccccc2)C(=O)N2CCOCC2)CC1,[M+H]+,360756,360758,387.26422,41,60.0,CC(C)C1CCC(C(=O)N[C@H](Cc2ccccc2)C(=O)N2CCOCC2)CC1,4 +pos,val,421,POS-C002975,CC(C)C1CCC(C(=O)N[C@H](Cc2ccccc2)C(=O)NCc2cccnc2)CC1,[M+H]+,381484,381486,408.26455,67,20.0,CC(C)C1CCC(C(=O)N[C@H](Cc2ccccc2)C(=O)NCc2cnccc2)CC1,7 +pos,val,422,POS-C002979,CC(C)C1CCC(CO)=CC1/C=C(\CO)C(=O)OCC1(O)CCC(C(C)C)C2C=C(C(=O)O)COC(=O)C21,[M+H]+,404333,404335,535.29016,19,20.0,CC(C)C1CCC(CO)=CC1/C=C(\CO)C(=O)OCC1(O)CCC(C(C)C)C2C=C(C(=O)O)COC(=O)C21,4 +pos,val,423,POS-C002990,CC(C)C1CN(S(=O)(=O)c2cnn(C(C)C)c2)CCCO1,[M+H]+,79580,79582,316.16894,95,30.0,CC(C)C1CN(S(=O)(=O)c2cn(C(C)C)nc2)CCCO1,4 +pos,val,424,POS-C003000,CC(C)CC(=O)NC(=S)Nc1ccc2c3c(cccc13)CC2,[M+H]+,218246,218248,313.13691,40,20.0,CC(C)CC(=O)NC(=S)Nc1ccc2c3c(cccc13)CC2,7 +pos,val,425,POS-C003018,CC(C)CC(C(=O)NCc1nc2ccccc2[nH]1)n1cccc1,[M+H]+,475545,475547,311.18664,15,20.0,CC(C)CC(C(=O)NCc1nc2ccccc2[nH]1)n1cccc1,7 +pos,val,426,POS-C003022,CC(C)CC(C(=O)Nc1ccc2ccccc2c1)N1C(=O)c2ccccc2C1=O,[M+H]+,548737,548739,387.17032,57,20.0,CC(C)CC(C(=O)Nc1ccc2ccccc2c1)N1C(=O)c2ccccc2C1=O,7 +pos,val,427,POS-C003026,CC(C)CC(C(=O)Nc1n[nH]c(-c2cccs2)n1)n1cccc1,[M+H]+,140421,140423,330.13831,73,20.0,CC(C)CC(C(=O)Nc1n[nH]c(-c2cccs2)n1)n1cccc1,4 +pos,val,428,POS-C003032,CC(C)CC(C)(CN)NS(=O)(=O)c1cn(C)c(=O)n(C)c1=O,[M+H]+,508549,508551,333.1591,11,30.0,CC(C)CC(C)(CN)NS(=O)(=O)c1cn(C)c(=O)n(C)c1=O,7 +pos,val,429,POS-C003034,CC(C)CC(C)OC(=O)N1CCOC(Cn2cc(CO)nn2)C1,[M+H]+,114942,114944,327.20268,63,15.0,CC(C)CC(C)OC(=O)N1CCOC(Cn2cc(CO)nn2)C1,7 +pos,val,430,POS-C003038,CC(C)CC(CN(C)C(=O)c1ccncc1Cl)NC(=O)c1ccncc1Cl,[M+H]+,257984,257986,409.11926,49,60.0,CC(C)CC(CN(C)C(=O)c1c(Cl)cncc1)NC(=O)c1c(Cl)cncc1,7 +pos,val,431,POS-C003039,CC(C)CC(CO)NC(=O)CC(O)CC(=O)Cc1ccccc1,[M+H]+,236534,236536,322.20128,33,15.0,CC(C)CC(CO)NC(=O)CC(O)CC(=O)Cc1ccccc1,4 +pos,val,432,POS-C003049,CC(C)CC(NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)O,[M+H]+,471318,471320,292.19072,116,20.0,CC(C)CC(NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)O,4 +pos,val,433,POS-C003058,CC(C)CC1C(=O)NCCN1C(=O)c1cc(C(C)C)[nH]c(=O)c1,[M+H]+,194453,194455,320.19687,8,20.0,CC(C)CC1C(=O)NCCN1C(=O)c1cc(=O)[nH]c(C(C)C)c1,7 +pos,val,434,POS-C003062,CC(C)CC1CC(NC(=O)c2cn[nH]c2-c2ccccc2)CCO1,[M+H]+,266792,266794,328.20195,112,20.0,CC(C)CC1CC(NC(=O)c2c(-c3ccccc3)[nH]nc2)CCO1,4 +pos,val,435,POS-C003063,CC(C)CC1CCCN1C(=O)CCc1ncccn1,[M+H]+,112178,112180,262.19139,77,20.0,CC(C)CC1CCCN1C(=O)CCc1ncccn1,7 +pos,val,436,POS-C003070,CC(C)CC1NC(=O)C2CC3(O)c4ccccc4NC3N2C1=O,[M+H]+,183384,183386,316.16557,21,20.0,CC(C)CC1NC(=O)C2CC3(O)c4ccccc4NC3N2C1=O,4 +pos,val,437,POS-C003077,CC(C)CCC(O)CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,[M+H]+,302388,302390,471.2436,37,60.0,CC(C)CCC(O)CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,7 +pos,val,438,POS-C003080,CC(C)CCCCC(CC(=O)NC(CO)C(=O)O)OC(=O)CC(CCC(C)C)OC(=O)CC(O)CCC(C)C,[M+H]+,404770,404772,560.37931,27,20.0,CC(C)CCCCC(CC(=O)NC(CO)C(=O)O)OC(=O)CC(CCC(C)C)OC(=O)CC(O)CCC(C)C,7 +pos,val,439,POS-C003095,CC(C)CCNC(=O)C1(C)Cn2nc(C(=O)NCCc3c[nH]c4ccccc34)cc2C(=O)N1C,[M+H]+,381254,381256,465.26086,56,20.0,CC(C)CCNC(=O)C1(C)Cn2nc(C(=O)NCCc3c[nH]c4ccccc34)cc2C(=O)N1C,4 +pos,val,440,POS-C003114,CC(C)CCc1noc(CNC2C(=O)NCC23CCOCC3)n1,[M+H]+,154356,154358,323.20777,24,30.0,CC(C)CCc1noc(CNC2C(=O)NCC23CCOCC3)n1,7 +pos,val,441,POS-C003118,CC(C)CCn1cc(C(=O)N2CCN(c3cccc(F)c3)CC2C)nn1,[M+H]+,268206,268208,360.21941,103,60.0,CC(C)CCn1cc(C(=O)N2CCN(c3cc(F)ccc3)CC2C)nn1,4 +pos,val,442,POS-C003121,CC(C)CCn1ccc2c(OCC(=O)Nc3ncc[nH]3)cccc21,[M+H]+,225581,225583,327.18155,30,60.0,CC(C)CCn1ccc2c(OCC(=O)Nc3ncc[nH]3)cccc21,7 +pos,val,443,POS-C003125,CC(C)CN(C(=O)C1CCS(=O)(=O)CC1)C(C)C,[M+H]+,53885,53887,276.16279,25,60.0,CC(C)CN(C(=O)C1CCS(=O)(=O)CC1)C(C)C,7 +pos,val,444,POS-C003134,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1,[M+H]+,382185,382187,506.23193,88,20.0,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1,16 +pos,val,445,POS-C003154,CC(C)CN1CCCCC1C(=O)O,[M+H]+,6035,6037,186.14885,54,45.0,CC(C)CN1CCCCC1C(=O)O,7 +pos,val,446,POS-C003155,CC(C)CN1CCN(C(=O)C2CCc3sc(C(=O)N(C)C)cc3C2)CC1,[M+H]+,301575,301577,378.22097,12,20.0,CC(C)CN1CCN(C(=O)C2CCc3sc(C(=O)N(C)C)cc3C2)CC1,4 +pos,val,447,POS-C003161,CC(C)CN1CCN(C(=O)c2n[nH]nc2Nc2ccccc2F)CC1,[M+H]+,189766,189768,347.19901,146,20.0,CC(C)CN1CCN(C(=O)c2n[nH]nc2Nc2ccccc2F)CC1,7 +pos,val,448,POS-C003168,CC(C)CN1CCn2cc(S(=O)(=O)Nc3ccc(Cl)cc3F)cc2C1=O,[M+H]+,468380,468382,400.08924,35,45.0,CC(C)CN1CCn2cc(S(=O)(=O)Nc3c(F)cc(Cl)cc3)cc2C1=O,4 +pos,val,449,POS-C003170,CC(C)CNC(=O)/C=C/C=C/CCCCCCCC/C=C/c1ccc2c(c1)OCO2,[M+H]+,389550,389552,412.28462,47,60.0,CC(C)CNC(=O)/C=C/C=C/CCCCCCCC/C=C/c1cc2c(cc1)OCO2,7 +pos,val,450,POS-C003186,CC(C)CNC(=O)c1cccc(N2C(=O)CCS2(=O)=O)c1,[M+H]+,71832,71834,311.106,89,20.0,CC(C)CNC(=O)c1cccc(N2C(=O)CCS2(=O)=O)c1,4 +pos,val,451,POS-C003190,CC(C)CNS(=O)(=O)c1ccc(-c2nnc(C3CC3)o2)o1,[M+H]+,47216,47218,312.10125,63,45.0,CC(C)CNS(=O)(=O)c1ccc(-c2nnc(C3CC3)o2)o1,7 +pos,val,452,POS-C003224,CC(C)C[C@@H](C(=O)Nc1ccn(C[C@@H](O)CO)n1)N1CC(Oc2ccccc2Cl)=CC1=O,[M+H]+,341840,341842,463.17427,16,20.0,CC(C)C[C@@H](C(=O)Nc1nn(C[C@@H](O)CO)cc1)N1CC(Oc2ccccc2Cl)=CC1=O,4 +pos,val,453,POS-C003227,CC(C)C[C@@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)C(=O)O,[M+H]+,480808,480810,363.19145,41,20.0,CC(C)C[C@@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)C(=O)O,4 +pos,val,454,POS-C003228,CC(C)C[C@@H](NCc1c(O)ccc2c(-c3ccccc3)cc(=O)oc12)C(=O)O,[M+H]+,336941,336943,382.1649,116,30.0,CC(C)C[C@@H](NCc1c2oc(=O)cc(-c3ccccc3)c2ccc1O)C(=O)O,4 +pos,val,455,POS-C003229,CC(C)C[C@@H](NCc1c(O)ccc2c1oc(=O)c1ccccc12)C(=O)O,[M+H]+,285962,285964,356.14925,6,20.0,CC(C)C[C@@H](NCc1c2oc(=O)c3ccccc3c2ccc1O)C(=O)O,4 +pos,val,456,POS-C003236,CC(C)C[C@H](N)C(=O)N[C@@H](C)C(=O)O,[M+H]+,443496,443498,203.13902,12,20.0,CC(C)C[C@H](N)C(=O)N[C@@H](C)C(=O)O,4 +pos,val,457,POS-C003240,CC(C)C[C@H](N)C(=O)O,[M+H]+,429023,429025,132.1019,56,20.0,CC(C)C[C@H](N)C(=O)O,12 +pos,val,458,POS-C003243,CC(C)C[C@H](NC(=O)CCCn1c(=O)[nH]c2ccccc2c1=O)C(=O)O,[M+H]+,475875,475877,362.17105,106,20.0,CC(C)C[C@H](NC(=O)CCCn1c(=O)[nH]c2ccccc2c1=O)C(=O)O,4 +pos,val,459,POS-C003251,CC(C)C[C@H](NC(=O)Cn1nc(-c2cccc3ccccc23)ccc1=O)C(=O)O,[M+H]+,336398,336400,394.17613,54,60.0,CC(C)C[C@H](NC(=O)Cn1nc(-c2cccc3ccccc23)ccc1=O)C(=O)O,4 +pos,val,460,POS-C003255,CC(C)C[C@H](NC(=O)N1CCc2ccccc21)C(=O)O,[M+H]+,105884,105886,277.15467,31,60.0,CC(C)C[C@H](NC(=O)N1CCc2ccccc21)C(=O)O,4 +pos,val,461,POS-C003258,CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)CN)C(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)NCC(=O)O)C(C)C,[M+H]+,412131,412133,726.41447,18,30.0,CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)CN)C(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)NCC(=O)O)C(C)C,3 +pos,val,462,POS-C003264,CC(C)C[C@H](NC(=O)[C@H](C)n1nnc2ccccc2c1=O)C(=O)O,[M+H]+,144171,144173,333.15573,116,20.0,CC(C)C[C@H](NC(=O)[C@H](C)n1nnc2ccccc2c1=O)C(=O)O,4 +pos,val,463,POS-C003271,CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O,[M+H]+,419025,419027,673.39596,58,20.0,CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O,7 +pos,val,464,POS-C003288,CC(C)Cc1cc(-c2nn3c(COc4ccc(F)cc4)nnc3s2)n[nH]1,[M+H]+,167079,167081,373.12413,34,60.0,CC(C)Cc1cc(-c2nn3c(COc4ccc(F)cc4)nnc3s2)n[nH]1,7 +pos,val,465,POS-C003293,CC(C)Cc1cc(C(=O)NC2(C)CCS(=O)(=O)C2)cc(=O)[nH]1,[M+H]+,110628,110630,327.1373,55,20.0,CC(C)Cc1cc(C(=O)NC2(C)CCS(=O)(=O)C2)cc(=O)[nH]1,4 +pos,val,466,POS-C003295,CC(C)Cc1cc(N2CCC(Cc3nncn3C)CC2)ncn1,[M+H]+,196093,196095,315.22917,69,20.0,CC(C)Cc1cc(N2CCC(Cc3nncn3C)CC2)ncn1,5 +pos,val,467,POS-C003297,CC(C)Cc1ccc(-c2nc(-c3ccc(CN4CC(C(=O)O)C4)c(F)c3)no2)cc1,[M+H]+,353314,353316,410.18745,25,20.0,CC(C)Cc1ccc(-c2nc(-c3cc(F)c(CN4CC(C(=O)O)C4)cc3)no2)cc1,4 +pos,val,468,POS-C003298,CC(C)Cc1ccc(C(C)C(=O)NC(C)c2ccccc2)cc1,[M+H]+,323648,323650,310.21654,7,20.0,CC(C)Cc1ccc(C(C)C(=O)NC(C)c2ccccc2)cc1,7 +pos,val,469,POS-C003301,CC(C)Cc1ccc(C(C)C(=O)Nc2ccc3c(c2)OCO3)cc1,[M+H]+,291218,291220,326.17507,59,20.0,CC(C)Cc1ccc(C(C)C(=O)Nc2ccc3c(c2)OCO3)cc1,7 +pos,val,470,POS-C003306,CC(C)Cc1nc(C(=O)NC2(C)CCOCC2)cs1,[M+H]+,77881,77883,283.14747,21,20.0,CC(C)Cc1nc(C(=O)NC2(C)CCOCC2)cs1,4 +pos,val,471,POS-C003309,CC(C)Cc1nc2ccccc2c(=O)n1-c1cccc2ccccc12,[M+H]+,331364,331366,329.16484,48,20.0,CC(C)Cc1nc2ccccc2c(=O)n1-c1cccc2ccccc12,5 +pos,val,472,POS-C003318,CC(C)Cc1noc(-c2cc3ccccc3c(=O)n2C)n1,[M+H]+,130853,130855,284.13935,8,30.0,CC(C)Cc1noc(-c2cc3ccccc3c(=O)n2C)n1,4 +pos,val,473,POS-C003335,CC(C)Cn1cc(C(=O)NCCc2c[nH]c3ccccc23)c2ccccc2c1=O,[M+H]+,548964,548966,388.20195,20,20.0,CC(C)Cn1cc(C(=O)NCCc2c[nH]c3ccccc23)c2ccccc2c1=O,7 +pos,val,474,POS-C003339,CC(C)Cn1cc(NC(=O)NC2(C)CCOC2)cn1,[M+H]+,52996,52998,267.18155,19,20.0,CC(C)Cn1cc(NC(=O)NC2(C)CCOC2)cn1,7 +pos,val,475,POS-C003347,CC(C)Cn1ncc(C(=O)NC2CCN(c3ccc(Cl)cc3)C2=O)c1C(F)F,[M+H]+,254759,254761,411.13939,12,20.0,CC(C)Cn1ncc(C(=O)NC2CCN(c3ccc(Cl)cc3)C2=O)c1C(F)F,4 +pos,val,476,POS-C003348,CC(C)Cn1ncc(C(=O)NCC2(O)CCCCCC2)c1C(F)F,[M+H]+,196319,196321,344.21441,71,20.0,CC(C)Cn1ncc(C(=O)NCC2(O)CCCCCC2)c1C(F)F,4 +pos,val,477,POS-C003356,CC(C)Cn1ncnc1CN1CC(CC(=O)N(C)C)c2cc(Cl)ccc21,[M+H]+,536052,536054,376.18986,29,20.0,CC(C)Cn1ncnc1CN1CC(CC(=O)N(C)C)c2c1ccc(Cl)c2,7 +pos,val,478,POS-C003364,CC(C)N(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CCN(CC3CCC(NS(C)(=O)=O)CC3)CC2)C1)C(C)C,[M+H]+,554467,554469,631.34363,56,60.0,CC(C)N(C(=O)c1c(Oc2cncnc2N2CC3(CCN(CC4CCC(NS(C)(=O)=O)CC4)CC3)C2)ccc(F)c1)C(C)C,3 +pos,val,479,POS-C003365,CC(C)N(C(=O)c1coc(C2CCOCC2)n1)c1ccc(Br)cn1,[M+H]+,178279,178281,394.07608,150,20.0,CC(C)N(C(=O)c1coc(C2CCOCC2)n1)c1ncc(Br)cc1,7 +pos,val,480,POS-C003371,CC(C)N(C)CC1CCN(C(=O)c2n[nH]nc2-c2ccccc2)CC1,[M+H]+,270505,270507,342.22884,150,20.0,CC(C)N(C)CC1CCN(C(=O)c2n[nH]nc2-c2ccccc2)CC1,7 +pos,val,481,POS-C003388,CC(C)N(Cc1ccccn1)C(=O)c1cnc2c(c1)c(=O)[nH]c(=O)n2C1CC1,[M+H]+,539062,539064,380.17172,25,30.0,CC(C)N(Cc1ccccn1)C(=O)c1cc2c(nc1)n(C1CC1)c(=O)[nH]c2=O,7 +pos,val,482,POS-C003391,CC(C)N1C(=O)C2(CCCNC2)N=C1NC(=O)OC(C)(C)C,[M+H]+,114885,114887,311.20777,88,60.0,CC(C)N1C(=O)C2(CCCNC2)N=C1NC(=O)OC(C)(C)C,4 +pos,val,483,POS-C003392,CC(C)N1C(=O)CC(NC(=O)Nc2cncc(Cl)c2)C1=O,[M+H]+,451619,451621,311.09054,35,30.0,CC(C)N1C(=O)CC(NC(=O)Nc2cc(Cl)cnc2)C1=O,4 +pos,val,484,POS-C003401,CC(C)N1CC(NC(=O)c2cc(-c3ccc(F)cc3)n(C)n2)CC1=O,[M+H]+,220620,220622,345.17213,15,60.0,CC(C)N1CC(NC(=O)c2nn(C)c(-c3ccc(F)cc3)c2)CC1=O,4 +pos,val,485,POS-C003409,CC(C)N1CCC(N2CC3C(=O)N(c4ccccc4)C(=O)C3C2)C1=O,[M+H]+,262102,262104,342.18122,108,20.0,CC(C)N1CCC(N2CC3C(=O)N(c4ccccc4)C(=O)C3C2)C1=O,4 +pos,val,486,POS-C003423,CC(C)N1CCN(CC#CCOC2CCN(c3ccc4nccn4n3)CC2)CC1,[M+H]+,346210,346212,397.27104,62,20.0,CC(C)N1CCN(CC#CCOC2CCN(c3ccc4nccn4n3)CC2)CC1,4 +pos,val,487,POS-C003429,CC(C)N1CCN(c2ccc(C(=O)N3CCCC3)cn2)CC1,[M+H]+,195774,195776,303.21794,24,20.0,CC(C)N1CCN(c2ncc(C(=O)N3CCCC3)cc2)CC1,15 +pos,val,488,POS-C003437,CC(C)NC(=O)C1(c2ccc(NC(=O)C(C)C)cc2)CCCCC1,[M+H]+,300838,300840,331.238,12,30.0,CC(C)NC(=O)C1(c2ccc(NC(=O)C(C)C)cc2)CCCCC1,12 +pos,val,489,POS-C003440,CC(C)NC(=O)C1CCCC(NC(=O)C2C(C)C2(F)F)C1,[M+H]+,113426,113428,303.18786,64,20.0,CC(C)NC(=O)C1CCCC(NC(=O)C2C(C)C2(F)F)C1,7 +pos,val,490,POS-C003460,CC(C)NC(=O)NC1(C(=O)O)CCCCC1,[M+H]+,19046,19048,229.15467,14,20.0,CC(C)NC(=O)NC1(C(=O)O)CCCCC1,7 +pos,val,491,POS-C003461,CC(C)NC(=O)NS(=O)(=O)c1cnccc1N1CCCCC1,[M+H]+,78360,78362,327.14854,41,60.0,CC(C)NC(=O)NS(=O)(=O)c1cnccc1N1CCCCC1,7 +pos,val,492,POS-C003475,CC(C)NC(=O)c1cccc(NC(=O)c2sc3ccccc3c2Cl)c1,[M+H]+,242802,242804,373.0772,8,20.0,CC(C)NC(=O)c1cccc(NC(=O)c2sc3ccccc3c2Cl)c1,7 +pos,val,493,POS-C003477,CC(C)NC(=O)c1ccccc1OCC1CCN(C(=O)Cc2ccccc2Cl)CC1,[M+H]+,369272,369274,429.19395,18,20.0,CC(C)NC(=O)c1ccccc1OCC1CCN(C(=O)Cc2ccccc2Cl)CC1,7 +pos,val,494,POS-C003483,CC(C)NCC(O)COC(Cn1c2ccccc2c2ccccc21)Cn1c2ccccc2c2ccccc21,[M+H]+,498729,498731,506.2802,19,60.0,CC(C)NCC(O)COC(Cn1c2ccccc2c2ccccc21)Cn1c2ccccc2c2ccccc21,7 +pos,val,495,POS-C003484,CC(C)NCC(O)COc1ccc(CC(N)=O)cc1,[M+H]+,511471,511473,267.17032,29,15.0,CC(C)NCC(O)COc1ccc(CC(N)=O)cc1,15 +pos,val,496,POS-C003487,CC(C)NCC(O)COc1cccc2[nH]ccc12,[M+H]+,455185,455187,249.15975,25,30.0,CC(C)NCC(O)COc1c2cc[nH]c2ccc1,15 +pos,val,497,POS-C003492,CC(C)NCC(O)c1ccccc1Cl,[M+H]+,17146,17148,214.09932,50,20.0,CC(C)NCC(O)c1ccccc1Cl,15 +pos,val,498,POS-C003497,CC(C)NC[C@@H](O)COc1cccc2ccccc12,[M+H]+,520386,520388,260.1645,35,60.0,CC(C)NC[C@@H](O)COc1cccc2ccccc12,7 +pos,val,499,POS-C003499,CC(C)NC[C@H](O)COc1cccc2ccccc12,[M+H]+,520346,520348,260.1645,12,20.0,CC(C)NC[C@H](O)COc1cccc2ccccc12,7 +pos,val,500,POS-C003500,CC(C)NNC(=O)c1ccncc1,[M+H]+,441666,441668,180.11314,26,20.0,CC(C)NNC(=O)c1ccncc1,25 +pos,val,501,POS-C003521,CC(C)OC(=O)C1C2NC(=S)N[C@]1(C)Oc1ccccc12,[M+H]+,99331,99333,307.11109,15,60.0,CC(C)OC(=O)C1C2NC(=S)N[C@]1(C)Oc1ccccc12,7 +pos,val,502,POS-C003527,CC(C)OC(=O)N1CCC(Oc2ncnc3c2cnn3-c2ccc(S(C)(=O)=O)cc2F)CC1,[M+H]+,317314,317316,478.15549,58,20.0,CC(C)OC(=O)N1CCC(Oc2c3cnn(-c4c(F)cc(S(C)(=O)=O)cc4)c3ncn2)CC1,4 +pos,val,503,POS-C003530,CC(C)OC(=O)OCOP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)OCOC(=O)OC(C)C,[M+H]+,272399,272401,520.18031,12,30.0,CC(C)OC(=O)OCOP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)OCOC(=O)OC(C)C,31 +pos,val,504,POS-C003536,CC(C)OC(=O)c1ccc2nc(NC(=O)c3cccnc3)sc2c1,[M+H]+,162382,162384,342.09069,74,20.0,CC(C)OC(=O)c1ccc2nc(NC(=O)c3cccnc3)sc2c1,4 +pos,val,505,POS-C003539,CC(C)OC1CCC(NC(=O)c2ncc3cc(Cl)ccn23)CC1,[M+H]+,185888,185890,336.14733,18,20.0,CC(C)OC1CCC(NC(=O)c2ncc3cc(Cl)ccn23)CC1,7 +pos,val,506,POS-C003546,CC(C)OCCCNC(=O)CCc1nnc2c3cc(-c4ccccc4)nn3ccn12,[M+H]+,341391,341393,407.219,8,20.0,CC(C)OCCCNC(=O)CCc1nnc2c3cc(-c4ccccc4)nn3ccn12,4 +pos,val,507,POS-C003547,CC(C)OCCCNC(=O)Nc1sc2c(c1C(N)=O)CC(C)(C)OC2,[M+H]+,196619,196621,370.1795,21,20.0,CC(C)OCCCNC(=O)Nc1c(C(N)=O)c2c(COC(C)(C)C2)s1,4 +pos,val,508,POS-C003550,CC(C)OCCCn1c(SCC2CC2)nc2ccccc2c1=O,[M+H]+,531423,531425,333.16312,24,60.0,CC(C)OCCCn1c(SCC2CC2)nc2ccccc2c1=O,7 +pos,val,509,POS-C003552,CC(C)OCc1ccc(C(=O)N2CCC(N3c4ccccc4N(C)S3(=O)=O)CC2)o1,[M+H]+,323252,323254,434.17442,20,15.0,CC(C)OCc1ccc(C(=O)N2CCC(N3c4ccccc4N(C)S3(=O)=O)CC2)o1,7 +pos,val,510,POS-C003559,CC(C)Oc1ccc(-c2[nH]nc3ncnc(N)c23)cc1F,[M+H]+,61350,61352,288.12551,7,60.0,CC(C)Oc1ccc(-c2[nH]nc3ncnc(N)c23)cc1F,3 +pos,val,511,POS-C003560,CC(C)Oc1ccc(-c2c[nH]cc2CN(C)CCN)cc1,[M+H]+,194186,194188,288.20704,21,20.0,CC(C)Oc1ccc(-c2c[nH]cc2CN(C)CCN)cc1,4 +pos,val,512,POS-C003564,CC(C)Oc1ccc(-n2cnc3cc(/C=C/c4ccc(C(C)(C)O)cc4)ccc32)cc1,[M+H]+,552104,552106,413.22235,47,20.0,CC(C)Oc1ccc(-n2cnc3c2ccc(/C=C/c2ccc(C(C)(C)O)cc2)c3)cc1,7 +pos,val,513,POS-C003566,CC(C)Oc1ccc(C(=O)Cn2ccnc2)cc1-n1c(CN2CCN(C(=O)COc3ccc(Cl)cc3)CC2)nc2ccccc2c1=O,[M+H]+,499051,499053,655.24302,96,20.0,CC(C)Oc1c(-n2c(CN3CCN(C(=O)COc4ccc(Cl)cc4)CC3)nc3ccccc3c2=O)cc(C(=O)Cn2ccnc2)cc1,3 +pos,val,514,POS-C003580,CC(C)Oc1ccc(C(=O)NCC(C)N(C)C2CC2)cn1,[M+H]+,153505,153507,292.20195,103,20.0,CC(C)Oc1ncc(C(=O)NCC(C)N(C)C2CC2)cc1,7 +pos,val,515,POS-C003586,CC(C)Oc1ccc(C(=O)NCc2ccco2)cc1Br,[M+H]+,91852,91854,338.03863,46,20.0,CC(C)Oc1ccc(C(=O)NCc2ccco2)cc1Br,4 +pos,val,516,POS-C003600,CC(C)Oc1ccc(Cc2ccc(NC3=NCCN3)cc2)cc1,[M+H]+,261693,261695,310.19139,28,60.0,CC(C)Oc1ccc(Cc2ccc(NC3=NCCN3)cc2)cc1,4 +pos,val,517,POS-C003603,CC(C)Oc1ccc(NC(=O)C(C(C)C)n2cccc2)cc1,[M+H]+,230728,230730,301.19105,39,20.0,CC(C)Oc1ccc(NC(=O)C(C(C)C)n2cccc2)cc1,4 +pos,val,518,POS-C003604,CC(C)Oc1ccc(NC(=O)c2cc(C3CC3)n(C)n2)cc1C(N)=O,[M+H]+,225772,225774,343.17647,31,20.0,CC(C)Oc1c(C(N)=O)cc(NC(=O)c2nn(C)c(C3CC3)c2)cc1,7 +pos,val,519,POS-C003608,CC(C)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1,[M+H]+,205206,205208,281.11722,109,20.0,CC(C)Oc1cc2c(cc1)c(=O)c(-c1ccccc1)co2,15 +pos,val,520,POS-C003616,CC(C)Oc1ccccc1C(=O)NC(=S)NCc1cccnc1,[M+H]+,524172,524174,330.12707,33,20.0,CC(C)Oc1ccccc1C(=O)NC(=S)NCc1cccnc1,4 +pos,val,521,POS-C003617,CC(C)Oc1ccccc1CNC(=O)N[C@H]1c2ccccc2C[C@H]1O,[M+H]+,483787,483789,341.18597,28,60.0,CC(C)Oc1ccccc1CNC(=O)N[C@H]1c2ccccc2C[C@H]1O,4 +pos,val,522,POS-C003620,CC(C)Oc1cncc(C(=O)N2CCNC(=O)C2c2ccc(C(F)(F)F)cc2)c1,[M+H]+,281747,281749,408.15295,19,60.0,CC(C)Oc1cncc(C(=O)N2CCNC(=O)C2c2ccc(C(F)(F)F)cc2)c1,7 +pos,val,523,POS-C003624,CC(C)Oc1ncc(-c2nc(-c3cccc4c3ccn4CCCC(=O)O)no2)cc1Cl,[M+H]+,332481,332483,441.13241,12,20.0,CC(C)Oc1c(Cl)cc(-c2nc(-c3c4ccn(CCCC(=O)O)c4ccc3)no2)cn1,4 +pos,val,524,POS-C003628,CC(C)Oc1nccnc1N1CCCC1c1cccnc1,[M+H]+,143295,143297,285.17099,85,60.0,CC(C)Oc1nccnc1N1CCCC1c1cnccc1,7 +pos,val,525,POS-C003648,CC(C)SCc1nnc2sc(-c3cccc4cccnc34)nn12,[M+H]+,124903,124905,342.08416,149,20.0,CC(C)SCc1nnc2sc(-c3cccc4cccnc34)nn12,7 +pos,val,526,POS-C003649,CC(C)SCc1nnc2sc(CSc3ccccc3)nn12,[M+H]+,67435,67437,337.06099,35,20.0,CC(C)SCc1nnc2sc(CSc3ccccc3)nn12,7 +pos,val,527,POS-C003658,CC(C)Sc1nc2sc(-c3ccccc3)cc2c(=O)n1N,[M+H]+,91035,91037,318.07293,13,20.0,CC(C)Sc1nc2c(cc(-c3ccccc3)s2)c(=O)n1N,9 +pos,val,528,POS-C003659,CC(C)Sc1nnc(CCCCc2nnc(SC(C)C)o2)o1,[M+H]+,511508,511510,343.12569,150,20.0,CC(C)Sc1nnc(CCCCc2nnc(SC(C)C)o2)o1,15 +pos,val,529,POS-C003661,CC(C)[C@@H](C(=O)NCCc1c[nH]c2ccccc12)n1nnc2ccccc2c1=O,[M+H]+,336615,336617,390.19245,62,15.0,CC(C)[C@@H](C(=O)NCCc1c[nH]c2ccccc12)n1nnc2ccccc2c1=O,4 +pos,val,530,POS-C003680,CC(C)[C@@H]1COC(C(C)(C)C2=N[C@H](C(C)C)CO2)=N1,[M+H]+,515287,515289,267.2067,29,20.0,CC(C)[C@@H]1COC(C(C)(C)C2=N[C@H](C(C)C)CO2)=N1,4 +pos,val,531,POS-C003689,CC(C)[C@@](O)(c1ccc2cc(OC(F)F)c(OC(F)F)cc2c1)c1cn[nH]n1,[M+H]+,206309,206311,400.12788,70,60.0,CC(C)[C@@](O)(c1cc2cc(OC(F)F)c(OC(F)F)cc2cc1)c1n[nH]nc1,4 +pos,val,532,POS-C003714,CC(C)[C@H](NC(=O)N[C@H]1c2ccccc2OC[C@H]1CO)C(F)(F)F,[M+H]+,144992,144994,347.1577,143,15.0,CC(C)[C@H](NC(=O)N[C@H]1c2ccccc2OC[C@H]1CO)C(F)(F)F,4 +pos,val,533,POS-C003718,CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C=O)Cc1ccccc1,[M+H]+,545769,545771,383.19653,19,20.0,CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C=O)Cc1ccccc1,4 +pos,val,534,POS-C003719,CC(C)[C@H](NC(=O)[C@H](C(C)C)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O,[M+H]+,475884,475886,362.17105,25,15.0,CC(C)[C@H](NC(=O)[C@H](C(C)C)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O,4 +pos,val,535,POS-C003724,CC(C)[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)cccc1F,[M+H]+,384504,384506,514.17842,11,60.0,CC(C)[C@H](NC(=O)c1nc2ccccc2cc1)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)cccc1F,3 +pos,val,536,POS-C003727,CC(C)[C@H](O)C(=O)N[C@@H](C)C(=O)N[C@@H]1C(=O)N(C)CCc2ccccc21,[M+H]+,270261,270263,362.20743,10,20.0,CC(C)[C@H](O)C(=O)N[C@@H](C)C(=O)N[C@@H]1C(=O)N(C)CCc2ccccc21,4 +pos,val,537,POS-C003730,CC(C)[C@H]1C(=O)Nc2ccccc2N1C(=O)N[C@@H](Cc1ccccc1)C(=O)O,[M+H]+,315905,315907,382.17613,14,15.0,CC(C)[C@H]1C(=O)Nc2ccccc2N1C(=O)N[C@@H](Cc1ccccc1)C(=O)O,4 +pos,val,538,POS-C003731,CC(C)[C@H]1C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N1C,[M+H]+,554935,554937,640.41676,7,20.0,CC(C)[C@H]1C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N1C,7 +pos,val,539,POS-C003733,CC(C)[C@H]1COC(C2(C3=N[C@@H](C(C)C)CO3)CCCCC2)=N1,[M+H]+,477382,477384,307.238,17,20.0,CC(C)[C@H]1COC(C2(C3=N[C@@H](C(C)C)CO3)CCCCC2)=N1,9 +pos,val,540,POS-C003735,CC(C)[C@H]1COC(c2cc(C(F)(F)F)ccn2)=N1,[M+H]+,25257,25259,259.10527,15,20.0,CC(C)[C@H]1COC(c2cc(C(F)(F)F)ccn2)=N1,7 +pos,val,541,POS-C003736,CC(C)[C@H]1COC(c2ccc(C(F)(F)F)cn2)=N1,[M+H]+,25262,25264,259.10527,31,20.0,CC(C)[C@H]1COC(c2ccc(C(F)(F)F)cn2)=N1,7 +pos,val,542,POS-C003737,CC(C)[C@H]1OC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](C(C)C)OC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](C(C)C)OC(=O)[C@H](Cc2ccccc2)N(C)C1=O,[M+H]+,422516,422518,784.41676,9,60.0,CC(C)[C@H]1OC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](C(C)C)OC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](C(C)C)OC(=O)[C@H](Cc2ccccc2)N(C)C1=O,4 +pos,val,543,POS-C003741,CC(C)[C@]1(C(=O)N2CCc3ccc(C(F)(F)F)cc3C2)CC[C@@H](N[C@@H]2CCc3cc(Br)ccc32)C1,[M+H]+,399153,399155,549.17229,150,20.0,CC(C)[C@]1(C(=O)N2CCc3c(cc(C(F)(F)F)cc3)C2)CC[C@@H](N[C@@H]2CCc3c2ccc(Br)c3)C1,7 +pos,val,544,POS-C003750,CC(C)c1c(C(=O)O)cnn1-c1ccc(F)cc1,[M+H]+,40136,40138,249.10338,11,20.0,CC(C)c1c(C(=O)O)cnn1-c1ccc(F)cc1,7 +pos,val,545,POS-C003755,CC(C)c1c(NCc2cnnn2C)cnn1-c1ccccc1Cl,[M+H]+,137107,137109,331.14325,23,20.0,CC(C)c1c(NCc2cnnn2C)cnn1-c1ccccc1Cl,7 +pos,val,546,POS-C003761,CC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc3c(ccn3C)c2)c(O)cc1O,[M+H]+,283350,283352,365.16082,10,45.0,CC(C)c1c(O)cc(O)c(-c2n[nH]c(=O)n2-c2cc3c(cc2)n(C)cc3)c1,5 +pos,val,547,POS-C003770,CC(C)c1cc(C(=O)N(C)Cc2cccc3ccccc23)n[nH]1,[M+H]+,255545,255547,308.17574,12,20.0,CC(C)c1cc(C(=O)N(C)Cc2cccc3ccccc23)n[nH]1,7 +pos,val,548,POS-C003771,CC(C)c1cc(C(=O)N/N=C/c2cc3c(cc2Cl)OCO3)c(O)c(C(C)C)c1,[M+H]+,487258,487260,403.14191,15,30.0,CC(C)c1cc(C(C)C)c(O)c(C(=O)N/N=C/c2cc3c(cc2Cl)OCO3)c1,6 +pos,val,549,POS-C003772,CC(C)c1cc(C(=O)N2CC(OCc3cccc4ccccc34)C2)no1,[M+H]+,313129,313131,351.17032,31,15.0,CC(C)c1cc(C(=O)N2CC(OCc3cccc4ccccc34)C2)no1,7 +pos,val,550,POS-C003785,CC(C)c1cc(C(=O)N[C@@H]2C=C[C@H](CO)C2)nn1-c1ccccc1,[M+H]+,480245,480247,326.1863,17,15.0,CC(C)c1cc(C(=O)N[C@@H]2C=C[C@H](CO)C2)nn1-c1ccccc1,4 +pos,val,551,POS-C003792,CC(C)c1cc(C(=O)O)nn1-c1ccccn1,[M+H]+,25418,25420,232.10805,27,45.0,CC(C)c1cc(C(=O)O)nn1-c1ccccn1,6 +pos,val,552,POS-C003794,CC(C)c1cc(C(=O)O)nn1C(C)(C)C,[M+H]+,18431,18433,211.1441,56,60.0,CC(C)c1cc(C(=O)O)nn1C(C)(C)C,7 +pos,val,553,POS-C003825,CC(C)c1ccc(-c2nc(CC(=O)N[C@@H](Cc3ccccc3)C(=O)O)cs2)cc1,[M+H]+,353490,353492,409.15804,63,20.0,CC(C)c1ccc(-c2nc(CC(=O)N[C@@H](Cc3ccccc3)C(=O)O)cs2)cc1,4 +pos,val,554,POS-C003828,CC(C)c1ccc(-n2nnc(C(=O)NC3CCCC3)c2N)cc1,[M+H]+,191044,191046,314.19754,87,60.0,CC(C)c1ccc(-n2nnc(C(=O)NC3CCCC3)c2N)cc1,4 +pos,val,555,POS-C003831,CC(C)c1ccc(/C=N\NC(=O)c2ccc(O)cc2)cc1,[M+H]+,171421,171423,283.1441,35,60.0,CC(C)c1ccc(/C=N\NC(=O)c2ccc(O)cc2)cc1,7 +pos,val,556,POS-C003837,CC(C)c1ccc(C(=O)NC2(CC(=O)O)CCOCC2)nc1,[M+H]+,148589,148591,307.16523,64,60.0,CC(C)c1cnc(C(=O)NC2(CC(=O)O)CCOCC2)cc1,7 +pos,val,557,POS-C003847,CC(C)c1ccc(CN(C(=O)c2ccc(C(C)(C)C)cc2)C2CCS(=O)(=O)C2)cc1,[M+H]+,381591,381593,428.22539,9,15.0,CC(C)c1ccc(CN(C(=O)c2ccc(C(C)(C)C)cc2)C2CCS(=O)(=O)C2)cc1,7 +pos,val,558,POS-C003854,CC(C)c1ccc(Cn2nccc2NC(=O)N2CCOC3(CCCOC3)C2)cc1,[M+H]+,345148,345150,399.23907,34,30.0,CC(C)c1ccc(Cn2nccc2NC(=O)N2CCOC3(CCCOC3)C2)cc1,7 +pos,val,559,POS-C003857,CC(C)c1ccc(NC(=O)CN2C(=O)C3CCCCN3c3ccc(C(=O)N4CCOCC4)cc32)cc1,[M+H]+,399778,399780,491.26528,5,30.0,CC(C)c1ccc(NC(=O)CN2C(=O)C3CCCCN3c3ccc(C(=O)N4CCOCC4)cc32)cc1,4 +pos,val,560,POS-C003868,CC(C)c1ccc(OCC(=O)N2CCCC2)c(Br)c1,[M+H]+,105101,105103,326.07502,17,20.0,CC(C)c1ccc(OCC(=O)N2CCCC2)c(Br)c1,7 +pos,val,561,POS-C003869,CC(C)c1ccc(OCC(=O)N2CCCN(C3CCOC3)CC2)cc1,[M+H]+,300962,300964,347.23292,11,20.0,CC(C)c1ccc(OCC(=O)N2CCCN(C3CCOC3)CC2)cc1,7 +pos,val,562,POS-C003872,CC(C)c1ccc(OCC(=O)NC2CN(c3ccccn3)C2)cc1,[M+H]+,480439,480441,326.1863,4,20.0,CC(C)c1ccc(OCC(=O)NC2CN(c3ccccn3)C2)cc1,7 +pos,val,563,POS-C003873,CC(C)c1ccc(OCC(=O)NCC2CC(=O)N(c3ccc4c(c3)OCO4)C2)cc1,[M+H]+,355936,355938,411.19145,69,60.0,CC(C)c1ccc(OCC(=O)NCC2CC(=O)N(c3ccc4c(c3)OCO4)C2)cc1,7 +pos,val,564,POS-C003880,CC(C)c1ccc(S(=O)(=O)Nc2cnc(N3CCCC(CN4CCCC4)C3)c(C(=O)O)c2)cc1,[M+H]+,381780,381782,487.23735,45,45.0,CC(C)c1ccc(S(=O)(=O)Nc2cc(C(=O)O)c(N3CCCC(CN4CCCC4)C3)nc2)cc1,4 +pos,val,565,POS-C003894,CC(C)c1cccc(O)c(=O)c1,[M+H]+,2986,2988,165.09101,92,20.0,CC(C)c1cc(=O)c(O)ccc1,7 +pos,val,566,POS-C003895,CC(C)c1cccc(OC(C(=O)N2CCC(C(N)=O)CC2)c2ccccc2)c1,[M+H]+,357654,357656,381.21727,81,20.0,CC(C)c1cc(OC(C(=O)N2CCC(C(N)=O)CC2)c2ccccc2)ccc1,4 +pos,val,567,POS-C003897,CC(C)c1cccc(S(=O)(=O)NC(=O)CCC2Cc3ccccc3NC2=O)c1,[M+H]+,317851,317853,401.15295,14,20.0,CC(C)c1cc(S(=O)(=O)NC(=O)CCC2Cc3ccccc3NC2=O)ccc1,4 +pos,val,568,POS-C003899,CC(C)c1ccccc1C(=O)NC1CCOC2(C1)CC(C(=O)O)C2,[M+H]+,267967,267969,332.18563,16,15.0,CC(C)c1ccccc1C(=O)NC1CCOC2(C1)CC(C(=O)O)C2,4 +pos,val,569,POS-C003902,CC(C)c1ccccc1NC(=O)CN1CCC(Cc2cnn(C)c2)C1,[M+H]+,299120,299122,341.23359,20,20.0,CC(C)c1ccccc1NC(=O)CN1CCC(Cc2cn(C)nc2)C1,7 +pos,val,570,POS-C003920,CC(C)c1csc(-c2ccc(S(=O)(=O)NCCN3CCCCC3C)s2)n1,[M+H]+,235973,235975,414.13382,114,20.0,CC(C)c1csc(-c2ccc(S(=O)(=O)NCCN3CCCCC3C)s2)n1,7 +pos,val,571,POS-C003938,CC(C)c1nc(CC(=O)O)n(C)n1,[M+H]+,435908,435910,184.10805,48,60.0,CC(C)c1nn(C)c(CC(=O)O)n1,4 +pos,val,572,POS-C003952,CC(C)c1nc(NC(=O)c2cc3c(Cl)cccc3[nH]2)n[nH]1,[M+H]+,453876,453878,304.09596,39,20.0,CC(C)c1nc(NC(=O)c2cc3c(Cl)cccc3[nH]2)n[nH]1,12 +pos,val,573,POS-C003955,CC(C)c1nc(S(=O)(=O)N2CCC(c3ccsc3)C2)cn1C,[M+H]+,108542,108544,340.1148,47,60.0,CC(C)c1nc(S(=O)(=O)N2CCC(c3ccsc3)C2)cn1C,7 +pos,val,574,POS-C003956,CC(C)c1nc(S(=O)(=O)NC(=O)[C@H]2OCC[C@H]2C)cn1C,[M+H]+,52176,52178,316.13255,22,60.0,CC(C)c1nc(S(=O)(=O)NC(=O)[C@H]2OCC[C@H]2C)cn1C,4 +pos,val,575,POS-C003971,CC(C)c1nc2ccccc2n1C1CN(Cc2cccc(C#N)c2)C1,[M+H]+,313408,313410,331.19172,12,30.0,CC(C)c1nc2ccccc2n1C1CN(Cc2cccc(C#N)c2)C1,7 +pos,val,576,POS-C003975,CC(C)c1ncc(C(=O)O)s1,[M+H]+,434517,434519,172.04268,21,15.0,CC(C)c1ncc(C(=O)O)s1,7 +pos,val,577,POS-C003982,CC(C)c1nccc(N2CCN(c3cc(=O)[nH]nc3-c3ccccc3)CC2)n1,[M+H]+,487848,487850,377.20844,143,20.0,CC(C)c1nccc(N2CCN(c3cc(=O)[nH]nc3-c3ccccc3)CC2)n1,7 +pos,val,578,POS-C003989,CC(C)c1ncnc(N(C)CC2CN(C(=O)OC(C)(C)C)C2)c1F,[M+H]+,471655,471657,339.21908,4,15.0,CC(C)c1ncnc(N(C)CC2CN(C(=O)OC(C)(C)C)C2)c1F,7 +pos,val,579,POS-C003990,CC(C)c1ncncc1C(=O)NC1CCOC(C)(C)C1,[M+H]+,112260,112262,278.1863,113,20.0,CC(C)c1ncncc1C(=O)NC1CCOC(C)(C)C1,7 +pos,val,580,POS-C003991,CC(C)c1ncncc1C(=O)NCC(C)(C)C(=O)O,[M+H]+,50161,50163,266.14992,15,20.0,CC(C)c1ncncc1C(=O)NCC(C)(C)C(=O)O,4 +pos,val,581,POS-C004005,CC(C)c1nnc(C2CCN(S(=O)(=O)c3ccccc3)CC2)o1,[M+H]+,145876,145878,336.13764,93,20.0,CC(C)c1nnc(C2CCN(S(=O)(=O)c3ccccc3)CC2)o1,7 +pos,val,582,POS-C004007,CC(C)c1nnc(N2CCC(COc3ccc4nnc(C5CC5)n4n3)C2)s1,[M+H]+,229641,229643,386.17575,14,20.0,CC(C)c1nnc(N2CCC(COc3nn4c(C5CC5)nnc4cc3)C2)s1,4 +pos,val,583,POS-C004017,CC(C)c1nnc2c(=O)n(CC(=O)N3CCN(c4ccc(F)cc4)CC3)c3ccccc3n12,[M+H]+,366443,366445,449.20958,18,20.0,CC(C)c1nnc2c(=O)n(CC(=O)N3CCN(c4ccc(F)cc4)CC3)c3ccccc3n12,4 +pos,val,584,POS-C004038,CC(C)c1noc(CN2CCC(COc3cnccn3)CC2)n1,[M+H]+,151553,151555,318.19245,11,20.0,CC(C)c1noc(CN2CCC(COc3cnccn3)CC2)n1,4 +pos,val,585,POS-C004043,CC(C)c1noc(CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)n1,[M+H]+,229284,229286,342.19245,15,30.0,CC(C)c1noc(CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)n1,7 +pos,val,586,POS-C004057,CC(C)c1nsc(N2CCN(c3nc4ccccc4o3)CC2)n1,[M+H]+,140427,140429,330.13831,99,20.0,CC(C)c1nsc(N2CCN(c3nc4ccccc4o3)CC2)n1,7 +pos,val,587,POS-C004071,CC(C)c1scnc1C(=O)O,[M+H]+,434512,434514,172.04268,18,20.0,CC(C)c1c(C(=O)O)ncs1,4 +pos,val,588,POS-C004073,CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21,[M+H]+,549151,549153,412.19186,87,20.0,CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21,12 +pos,val,589,POS-C004094,CC(C)n1cc(C(=O)N2CCOc3cc(O)ccc3C2)cn1,[M+H]+,138371,138373,302.14992,31,20.0,CC(C)n1cc(C(=O)N2CCOc3c(ccc(O)c3)C2)cn1,4 +pos,val,590,POS-C004099,CC(C)n1cc(CC(=O)O)c2ccccc21,[M+H]+,44001,44003,218.11755,40,20.0,CC(C)n1cc(CC(=O)O)c2ccccc21,7 +pos,val,591,POS-C004100,CC(C)n1cc(CN2CCCC(CCC(=O)O)C2)cn1,[M+H]+,114290,114292,280.20195,16,20.0,CC(C)n1cc(CN2CCCC(CCC(=O)O)C2)cn1,7 +pos,val,592,POS-C004105,CC(C)n1cc2c(n1)C(NC(=O)Cc1c[nH]c3cccc(Cl)c13)CCC2,[M+H]+,288815,288817,371.16332,3,30.0,CC(C)n1cc2CCCC(NC(=O)Cc3c[nH]c4c3c(Cl)ccc4)c2n1,7 +pos,val,593,POS-C004109,CC(C)n1ccc(C(=O)N2C[C@@H](C(=O)O)[C@H](c3ccccc3)C2)n1,[M+H]+,221083,221085,328.16557,38,30.0,CC(C)n1ccc(C(=O)N2C[C@@H](C(=O)O)[C@H](c3ccccc3)C2)n1,7 +pos,val,594,POS-C004112,CC(C)n1ccc(C(=O)NCC2CCCCO2)n1,[M+H]+,51943,51945,252.17065,53,30.0,CC(C)n1ccc(C(=O)NCC2CCCCO2)n1,7 +pos,val,595,POS-C004116,CC(C)n1ccc(CC(=O)N2CCCC(c3ccnn3C)C2)n1,[M+H]+,194957,194959,316.21319,30,45.0,CC(C)n1ccc(CC(=O)N2CCCC(c3ccnn3C)C2)n1,7 +pos,val,596,POS-C004125,CC(C)n1cccc1CNC(=O)COc1cccc2c1ccn2C,[M+H]+,480442,480444,326.1863,23,60.0,CC(C)n1cccc1CNC(=O)COc1cccc2c1ccn2C,4 +pos,val,597,POS-C004130,CC(C)n1cnc(S(=O)(=O)N(C)C2CN(Cc3noc4ccc(Cl)cc34)C2)c1,[M+H]+,223496,223498,424.12046,119,60.0,CC(C)n1cnc(S(=O)(=O)N(C)C2CN(Cc3noc4ccc(Cl)cc34)C2)c1,15 +pos,val,598,POS-C004134,CC(C)n1cnc(S(=O)(=O)N2CCC(C(=O)NCCC3=CCCCC3)CC2)c1,[M+H]+,301901,301903,409.22679,23,20.0,CC(C)n1cnc(S(=O)(=O)N2CCC(C(=O)NCCC3=CCCCC3)CC2)c1,7 +pos,val,599,POS-C004138,CC(C)n1cnc(S(=O)(=O)N2CCN(c3ncnc(-c4ccccc4)c3F)CC2)c1,[M+H]+,483624,483626,431.166,11,20.0,CC(C)n1cnc(S(=O)(=O)N2CCN(c3ncnc(-c4ccccc4)c3F)CC2)c1,7 +pos,val,600,POS-C004149,CC(C)n1cnc2cc(C(=O)O)ccc21,[M+H]+,13032,13034,205.09715,10,20.0,CC(C)n1cnc2c1ccc(C(=O)O)c2,7 +pos,val,601,POS-C004150,CC(C)n1cnc2cc(CNC(=O)Cc3c[nH]c4ccccc34)ccc21,[M+H]+,313560,313562,347.18664,25,45.0,CC(C)n1cnc2cc(CNC(=O)Cc3c[nH]c4ccccc34)ccc21,7 +pos,val,602,POS-C004165,CC(C)n1nc(-c2ccco2)cc1NC(=O)Cc1cncnc1,[M+H]+,131706,131708,312.1455,11,15.0,CC(C)n1nc(-c2ccco2)cc1NC(=O)Cc1cncnc1,7 +pos,val,603,POS-C004170,CC(C)n1nc(C(=O)O)c2ccccc2c1=O,[M+H]+,24444,24446,233.09207,35,20.0,CC(C)n1nc(C(=O)O)c2ccccc2c1=O,4 +pos,val,604,POS-C004172,CC(C)n1nc(I)c2c(N)ncnc21,[M+H]+,434827,434829,304.00537,27,60.0,CC(C)n1nc(I)c2c(N)ncnc21,7 +pos,val,605,POS-C004174,CC(C)n1ncc(C(=O)Nc2ccc(Cl)cc2)c1N,[M+H]+,42981,42983,279.10071,12,15.0,CC(C)n1ncc(C(=O)Nc2ccc(Cl)cc2)c1N,4 +pos,val,606,POS-C004178,CC(C)n1ncc2c(C(=O)O)cc(C3CC3)nc21,[M+H]+,43393,43395,246.1237,15,20.0,CC(C)n1ncc2c1nc(C1CC1)cc2C(=O)O,7 +pos,val,607,POS-C004182,CC(C)n1ncc2cnc(Nc3cc(C4CCNC4)nc(N4CCC(F)(F)C4)n3)cc21,[M+H]+,321379,321381,429.23212,45,20.0,CC(C)n1ncc2cnc(Nc3nc(N4CCC(F)(F)C4)nc(C4CCNC4)c3)cc21,4 +pos,val,608,POS-C004185,CC(C)n1nccc1C(=O)N1CCCC1c1cccnc1,[M+H]+,143316,143318,285.17099,101,20.0,CC(C)n1nccc1C(=O)N1CCCC1c1cnccc1,7 +pos,val,609,POS-C004188,CC(C)n1nccc1C(=O)O,[M+H]+,557876,557878,155.0815,18,15.0,CC(C)n1nccc1C(=O)O,8 +pos,val,610,POS-C004195,CC(C)n1ncnc1N1C(=O)CN(CCc2ccccc2)C1=O,[M+H]+,139968,139970,314.16115,7,30.0,CC(C)n1ncnc1N1C(=O)CN(CCc2ccccc2)C1=O,7 +pos,val,611,POS-C004198,CC(C)n1nnc2ccc(NC(=O)CCn3cccc3)cc2c1=O,[M+H]+,177458,177460,326.16115,28,20.0,CC(C)n1nnc2ccc(NC(=O)CCn3cccc3)cc2c1=O,9 +pos,val,612,POS-C004202,CC(C1CC1)N(Cc1ccccc1)C(=O)CC(N)c1ccccc1,[M+H]+,321518,321520,323.21179,41,15.0,CC(C1CC1)N(Cc1ccccc1)C(=O)CC(N)c1ccccc1,7 +pos,val,613,POS-C004206,CC(C1CC1)n1nccc1NC(=O)c1coc(C2CCOCC2)n1,[M+H]+,188475,188477,331.17647,51,30.0,CC(C1CC1)n1nccc1NC(=O)c1coc(C2CCOCC2)n1,7 +pos,val,614,POS-C004215,CC(CC(=O)Nc1ccc(Br)cc1)n1cncn1,[M+H]+,24904,24906,309.03455,30,30.0,CC(CC(=O)Nc1ccc(Br)cc1)n1cncn1,4 +pos,val,615,POS-C004218,CC(CC(=O)O)C1CCCN(S(=O)(=O)c2ccc(F)c(F)c2F)C1,[M+H]+,98753,98755,366.09814,5,15.0,CC(CC(=O)O)C1CCCN(S(=O)(=O)c2c(F)c(F)c(F)cc2)C1,4 +pos,val,616,POS-C004231,CC(CC12CCCN1C(=O)C1CCCN1C2=O)OC(N)=O,[M+H]+,77051,77053,296.16048,150,20.0,CC(CC12CCCN1C(=O)C1CCCN1C2=O)OC(N)=O,4 +pos,val,617,POS-C004236,CC(CCCCCC(CCCCCCCCCCCC(CC(=O)O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,[M+H]+,419928,419930,875.48462,34,60.0,CC(CCCCCC(CCCCCCCCCCCC(CC(=O)O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,7 +pos,val,618,POS-C004238,CC(CCCNCCO)Nc1ccnc2cc(Cl)ccc12,[M+H]+,520530,520532,308.15242,23,20.0,CC(CCCNCCO)Nc1ccnc2cc(Cl)ccc12,7 +pos,val,619,POS-C004239,CC(CCN1CCN(c2ccc(F)cc2)CC1)NC(=O)c1cccnc1,[M+H]+,294539,294541,357.20852,61,20.0,CC(CCN1CCN(c2ccc(F)cc2)CC1)NC(=O)c1cnccc1,4 +pos,val,620,POS-C004240,CC(CCNC(=O)N1CC(C(C)(C)O)C1)c1cccc(C(F)(F)F)c1,[M+H]+,232721,232723,359.19409,39,20.0,CC(CCNC(=O)N1CC(C(C)(C)O)C1)c1cc(C(F)(F)F)ccc1,7 +pos,val,621,POS-C004263,CC(CN1C(C)CCCC1C)OC(=O)c1ccc(Cl)cc1Cl,[M+H]+,526068,526070,344.11786,17,20.0,CC(CN1C(C)CCCC1C)OC(=O)c1ccc(Cl)cc1Cl,15 +pos,val,622,POS-C004269,CC(CN1CCCC1=O)NC(=O)NCc1cccc(Cl)c1Cl,[M+H]+,101851,101853,344.09271,20,15.0,CC(CN1CCCC1=O)NC(=O)NCc1c(Cl)c(Cl)ccc1,4 +pos,val,623,POS-C004272,CC(CN1CCCCC1)NC(=O)NC1c2ccccc2CC12CCOCC2,[M+H]+,346433,346435,372.26455,22,45.0,CC(CN1CCCCC1)NC(=O)NC1c2ccccc2CC12CCOCC2,7 +pos,val,624,POS-C004286,CC(CNC(=O)NCC1(N2CCOCC2)CCCCC1)N1CCOCC1,[M+H]+,273334,273336,369.28602,13,20.0,CC(CNC(=O)NCC1(N2CCOCC2)CCCCC1)N1CCOCC1,7 +pos,val,625,POS-C004296,CC(CNC(=O)c1cccc2[nH]c(=O)oc12)c1cccc(F)c1,[M+H]+,161888,161890,315.11395,28,20.0,CC(CNC(=O)c1c2oc(=O)[nH]c2ccc1)c1cc(F)ccc1,4 +pos,val,626,POS-C004304,CC(CNCc1ccc(Br)cc1)Oc1ccccn1,[M+H]+,94839,94841,321.0597,22,20.0,CC(CNCc1ccc(Br)cc1)Oc1ccccn1,7 +pos,val,627,POS-C004306,CC(CNCc1cccc(Cl)c1Cl)Oc1ccccn1,[M+H]+,513279,513281,311.07124,24,15.0,CC(CNCc1cccc(Cl)c1Cl)Oc1ccccn1,7 +pos,val,628,POS-C004313,CC(COc1ccc(Oc2ccccc2)cc1)Oc1ccccn1,[M+H]+,280810,280812,322.14377,131,20.0,CC(COc1ccc(Oc2ccccc2)cc1)Oc1ccccn1,7 +pos,val,629,POS-C004317,CC(CS(=O)(=O)c1ccc(Br)cc1)N1CCCCC1,[M+H]+,75069,75071,346.04709,30,60.0,CC(CS(=O)(=O)c1ccc(Br)cc1)N1CCCCC1,7 +pos,val,630,POS-C004318,CC(CS(=O)(=O)c1cccc2cccnc12)N1CCCCC1,[M+H]+,186605,186607,319.14747,6,20.0,CC(CS(=O)(=O)c1cccc2cccnc12)N1CCCCC1,7 +pos,val,631,POS-C004324,CC(Cc1ccc(Cl)cc1Cl)NC(=O)N1CCNC(=O)C1,[M+H]+,67966,67968,330.07706,23,60.0,CC(Cc1c(Cl)cc(Cl)cc1)NC(=O)N1CCNC(=O)C1,4 +pos,val,632,POS-C004329,CC(Cc1cccc(C(F)(F)F)c1)NCCOC(=O)c1ccccc1,[M+H]+,251811,251813,352.15189,18,30.0,CC(Cc1cc(C(F)(F)F)ccc1)NCCOC(=O)c1ccccc1,15 +pos,val,633,POS-C004359,CC(Cn1cnc2ccccc21)C(=O)O,[M+H]+,12997,12999,205.09715,24,20.0,CC(Cn1cnc2ccccc21)C(=O)O,7 +pos,val,634,POS-C004368,CC(N(C)Cc1nnc2n1CCCCC2)C(C)(C)O,[M+H]+,511897,511899,267.21794,80,20.0,CC(N(C)Cc1nnc2CCCCCn21)C(C)(C)O,7 +pos,val,635,POS-C004383,CC(N)CC(=O)NCc1cccnc1Oc1cccc(S(C)(=O)=O)c1,[M+H]+,183997,183999,364.13255,49,20.0,CC(N)CC(=O)NCc1c(Oc2cc(S(C)(=O)=O)ccc2)nccc1,7 +pos,val,636,POS-C004385,CC(N)CC(=O)Nc1ccc(Oc2ccc(C(F)(F)F)cc2)nc1,[M+H]+,126137,126139,340.12674,66,60.0,CC(N)CC(=O)Nc1cnc(Oc2ccc(C(F)(F)F)cc2)cc1,7 +pos,val,637,POS-C004387,CC(N)CCCC(C)(C)O,[M+H]+,436626,436628,146.15394,31,60.0,CC(N)CCCC(C)(C)O,9 +pos,val,638,POS-C004388,CC(N)CCNS(=O)(=O)c1ccc2c(c1)CCCC2,[M+H]+,77873,77875,283.14747,14,20.0,CC(N)CCNS(=O)(=O)c1cc2c(cc1)CCCC2,7 +pos,val,639,POS-C004396,CC(NC(=O)C(F)(F)C(F)(F)C(=O)NC(C)C1CC2CCC1C2)C1CC2CCC1C2,[M+H]+,346087,346089,433.24727,11,30.0,CC(NC(=O)C(F)(F)C(F)(F)C(=O)NC(C)C1CC2CCC1C2)C1CC2CCC1C2,7 +pos,val,640,POS-C004399,CC(NC(=O)C(c1ccccc1)N1CCC(O)CC1)C(=O)NCc1ccccc1,[M+H]+,358751,358753,396.22817,15,60.0,CC(NC(=O)C(c1ccccc1)N1CCC(O)CC1)C(=O)NCc1ccccc1,5 +pos,val,641,POS-C004420,CC(NC(=O)C1CCN(Cc2cn(C)c3ccccc23)CC1)c1ccc(F)cc1,[M+H]+,368592,368594,394.22892,6,20.0,CC(NC(=O)C1CCN(Cc2cn(C)c3ccccc23)CC1)c1ccc(F)cc1,4 +pos,val,642,POS-C004429,CC(NC(=O)C1c2ccccc2Oc2ccccc21)C1CC2CCC1C2,[M+H]+,355394,355396,348.19581,22,60.0,CC(NC(=O)C1c2ccccc2Oc2ccccc21)C1CC2CCC1C2,7 +pos,val,643,POS-C004437,CC(NC(=O)CC1CCCCC1)C(=O)NC1CCN(c2ccccn2)C1,[M+H]+,301060,301062,359.24415,35,60.0,CC(NC(=O)CC1CCCCC1)C(=O)NC1CCN(c2ccccn2)C1,4 +pos,val,644,POS-C004441,CC(NC(=O)CCCNC(=O)c1cnccn1)c1nnc2ccccn12,[M+H]+,468836,468838,354.1673,59,60.0,CC(NC(=O)CCCNC(=O)c1cnccn1)c1nnc2ccccn12,7 +pos,val,645,POS-C004456,CC(NC(=O)Cc1cccn1-c1cccc(Cl)c1)c1cccnc1,[M+H]+,244853,244855,340.12112,10,30.0,CC(NC(=O)Cc1cccn1-c1cccc(Cl)c1)c1cccnc1,7 +pos,val,646,POS-C004481,CC(NC(=O)NC1CC(C(=O)O)C1)C1CCCCC1,[M+H]+,79030,79032,269.18597,62,20.0,CC(NC(=O)NC1CC(C(=O)O)C1)C1CCCCC1,4 +pos,val,647,POS-C004488,CC(NC(=O)Nc1ccc2c(c1)C(=O)NC2=O)c1ccc(C#N)cc1,[M+H]+,200736,200738,335.11387,6,20.0,CC(NC(=O)Nc1cc2c(cc1)C(=O)NC2=O)c1ccc(C#N)cc1,2 +pos,val,648,POS-C004502,CC(NC(=O)c1cc2ccccn2c1)C(=O)N1CCCCC1C,[M+H]+,227454,227456,314.1863,39,20.0,CC(NC(=O)c1cn2ccccc2c1)C(=O)N1CCCCC1C,4 +pos,val,649,POS-C004503,CC(NC(=O)c1cc2ncccn2n1)C1CCN(CC(F)(F)F)CC1,[M+H]+,141786,141788,356.16927,7,30.0,CC(NC(=O)c1nn2cccnc2c1)C1CCN(CC(F)(F)F)CC1,7 +pos,val,650,POS-C004510,CC(NC(=O)c1ccc(Cl)cc1)c1nnc2ccccn12,[M+H]+,512337,512339,301.08506,22,60.0,CC(NC(=O)c1ccc(Cl)cc1)c1nnc2ccccn12,7 +pos,val,651,POS-C004522,CC(NC(=O)c1ccccc1)C(=O)O,[M+H]+,2145,2147,194.08117,47,15.0,CC(NC(=O)c1ccccc1)C(=O)O,4 +pos,val,652,POS-C004528,CC(NC(=O)c1ccco1)C(=O)N1CCCC(CCC(=O)O)C1,[M+H]+,148707,148709,323.16015,14,15.0,CC(NC(=O)c1ccco1)C(=O)N1CCCC(CCC(=O)O)C1,4 +pos,val,653,POS-C004535,CC(NC(=O)c1cn(C)c2c(=O)n(Cc3ccccc3)c(=O)[nH]c12)c1ccccc1,[M+H]+,351225,351227,403.17647,58,20.0,CC(NC(=O)c1cn(C)c2c(=O)n(Cc3ccccc3)c(=O)[nH]c12)c1ccccc1,4 +pos,val,654,POS-C004548,CC(NC(CCO)C1CCCCC1)c1ccc(=O)[nH]n1,[M+H]+,114281,114283,280.20195,21,30.0,CC(NC(CCO)C1CCCCC1)c1n[nH]c(=O)cc1,7 +pos,val,655,POS-C004552,CC(NC1CCOC2(CCC2)C1)C(C)(C)n1cncn1,[M+H]+,114860,114862,279.21794,34,30.0,CC(NC1CCOC2(CCC2)C1)C(C)(C)n1cncn1,7 +pos,val,656,POS-C004560,CC(NCc1ccc(-c2ccccc2)cc1)C(O)c1ccccc1,[M+H]+,336887,336889,318.18524,5,30.0,CC(NCc1ccc(-c2ccccc2)cc1)C(O)c1ccccc1,7 +pos,val,657,POS-C004568,CC(NS(C)(=O)=O)c1nnc(N2CC=C(c3cccc(Cl)c3)CC2)n1C,[M+H]+,186003,186005,396.12555,46,60.0,CC(NS(C)(=O)=O)c1nnc(N2CC=C(c3cc(Cl)ccc3)CC2)n1C,7 +pos,val,658,POS-C004570,CC(Nc1c(C#N)c(=O)n(C)c(=O)n1C)c1ccsc1,[M+H]+,42379,42381,291.09102,34,60.0,CC(Nc1c(C#N)c(=O)n(C)c(=O)n1C)c1cscc1,4 +pos,val,659,POS-C004594,CC(O)(CCc1ccccc1)CNC(=O)c1ccc(Cl)cc1,[M+H]+,216314,216316,318.12553,16,15.0,CC(O)(CCc1ccccc1)CNC(=O)c1ccc(Cl)cc1,4 +pos,val,660,POS-C004601,CC(O)(CNC(=O)CCCc1ccc2[nH]c(=O)[nH]c2c1)C(=O)O,[M+H]+,103492,103494,322.13975,11,15.0,CC(O)(CNC(=O)CCCc1cc2c(cc1)[nH]c(=O)[nH]2)C(=O)O,4 +pos,val,661,POS-C004605,CC(O)(CNC(=O)Cc1ccc(F)cc1)Cc1ccsc1,[M+H]+,134351,134353,308.1115,20,15.0,CC(O)(CNC(=O)Cc1ccc(F)cc1)Cc1ccsc1,4 +pos,val,662,POS-C004609,CC(O)(CNC(=O)NCc1ccc(F)cc1)c1ccc2c(c1)OCO2,[M+H]+,213189,213191,347.14016,58,20.0,CC(O)(CNC(=O)NCc1ccc(F)cc1)c1cc2c(cc1)OCO2,4 +pos,val,663,POS-C004624,CC(O)(Cn1cncn1)c1ccc(Oc2ccc(Cl)cc2)cc1C(F)(F)F,[M+H]+,201300,201302,398.08776,17,60.0,CC(O)(Cn1cncn1)c1c(C(F)(F)F)cc(Oc2ccc(Cl)cc2)cc1,7 +pos,val,664,POS-C004651,CC(O)CCNC(=O)Nc1ccccc1N1CC2CCC1C2,[M+H]+,194274,194276,304.20195,32,20.0,CC(O)CCNC(=O)Nc1ccccc1N1CC2CCC1C2,7 +pos,val,665,POS-C004659,CC(O)Cc1cn(CCc2nc3ccccc3c(=O)[nH]2)nn1,[M+H]+,97377,97379,300.1455,11,30.0,CC(O)Cc1cn(CCc2nc3ccccc3c(=O)[nH]2)nn1,7 +pos,val,666,POS-C004661,CC(O)[C@H](C)[C@H](N)C(=O)O,[M+H]+,429091,429093,148.09682,115,20.0,CC(O)[C@H](C)[C@H](N)C(=O)O,4 +pos,val,667,POS-C004662,CC(O)c1cc(C(=O)N[C@@H](C)Cn2ccc(-c3ccc(C#N)c(Cl)c3)n2)n[nH]1,[M+H]+,248501,248503,399.13308,72,20.0,CC(O)c1cc(C(=O)N[C@@H](C)Cn2ccc(-c3cc(Cl)c(C#N)cc3)n2)n[nH]1,12 +pos,val,668,POS-C004666,CC(O)c1ccc(-c2ccc(CNn3nnnc3N)o2)cc1,[M+H]+,67522,67524,301.14075,110,30.0,CC(O)c1ccc(-c2ccc(CNn3nnnc3N)o2)cc1,4 +pos,val,669,POS-C004681,CC(OC(=O)c1ccccc1C(=O)O)c1ccccc1C(F)(F)F,[M+H]+,157896,157898,339.08387,4,20.0,CC(OC(=O)c1ccccc1C(=O)O)c1ccccc1C(F)(F)F,4 +pos,val,670,POS-C004684,CC(ONC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)Nc1ccc(Cl)cc1,[M+H]+,471851,471853,455.05917,6,30.0,CC(ONC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)Nc1ccc(Cl)cc1,4 +pos,val,671,POS-C004686,CC(Oc1cc(Cl)ccc1Cl)C(=O)N/N=C/c1ccnn1C,[M+H]+,60325,60327,341.05666,61,60.0,CC(Oc1c(Cl)ccc(Cl)c1)C(=O)N/N=C/c1ccnn1C,4 +pos,val,672,POS-C004687,CC(Oc1ccc(-c2ccccc2)cc1)C(=O)NCc1cccs1,[M+H]+,280781,280783,338.12093,19,60.0,CC(Oc1ccc(-c2ccccc2)cc1)C(=O)NCc1cccs1,4 +pos,val,673,POS-C004691,CC(Oc1ccc(Cl)cc1)C(=O)N/N=C/c1ccsc1,[M+H]+,58843,58845,309.0459,78,20.0,CC(Oc1ccc(Cl)cc1)C(=O)N/N=C/c1ccsc1,4 +pos,val,674,POS-C004705,CC(Oc1ccc2c(c1)OCO2)C(=O)N1CCC(n2nccn2)CC1,[M+H]+,181281,181283,345.15573,40,60.0,CC(Oc1ccc2c(c1)OCO2)C(=O)N1CCC(n2nccn2)CC1,12 +pos,val,675,POS-C004729,CC(Oc1ccccc1)C(=O)N1CCCN(C2CCSC2)CC1,[M+H]+,234851,234853,335.17877,23,45.0,CC(Oc1ccccc1)C(=O)N1CCCN(C2CCSC2)CC1,7 +pos,val,676,POS-C004737,CC(Oc1ccccc1)C(=O)NCC1CCN(c2cnccn2)CC1,[M+H]+,265439,265441,341.1972,57,60.0,CC(Oc1ccccc1)C(=O)NCC1CCN(c2cnccn2)CC1,7 +pos,val,677,POS-C004747,CC(Oc1ccccc1)C(=O)NCc1ccnc(-c2ccsc2)c1,[M+H]+,246148,246150,339.11617,149,20.0,CC(Oc1ccccc1)C(=O)NCc1ccnc(-c2ccsc2)c1,7 +pos,val,678,POS-C004748,CC(Oc1ccccc1)C(=O)NCc1cncc(-c2cccs2)c1,[M+H]+,246169,246171,339.11617,27,45.0,CC(Oc1ccccc1)C(=O)NCc1cncc(-c2cccs2)c1,7 +pos,val,679,POS-C004756,CC(Oc1ccccc1)C(=O)Nc1ncccc1OCc1ccccc1,[M+H]+,308649,308651,349.15467,10,60.0,CC(Oc1ccccc1)C(=O)Nc1ncccc1OCc1ccccc1,7 +pos,val,680,POS-C004771,CC(Oc1coc(CN2CCN(C(=O)c3ccco3)CC2)cc1=O)c1ccccc1,[M+H]+,353622,353624,409.1758,29,15.0,CC(Oc1coc(CN2CCN(C(=O)c3ccco3)CC2)cc1=O)c1ccccc1,7 +pos,val,681,POS-C004781,CC(c1cc(F)ccc1F)N(C)C(=O)c1cnc(C2(C)OCCO2)s1,[M+H]+,170532,170534,369.1079,63,20.0,CC(c1c(F)ccc(F)c1)N(C)C(=O)c1cnc(C2(C)OCCO2)s1,7 +pos,val,682,POS-C004785,CC(c1ccc(Cl)cc1)N1CCc2c(n(C)[nH]c2=O)C1,[M+H]+,98194,98196,292.12112,78,20.0,CC(c1ccc(Cl)cc1)N1CCc2c(C1)n(C)[nH]c2=O,4 +pos,val,683,POS-C004792,CC(c1ccccc1)C(N)C(=O)O,[M+H]+,3654,3656,180.1019,104,20.0,CC(c1ccccc1)C(N)C(=O)O,4 +pos,val,684,POS-C004799,CC(c1ccccc1)N1CCC1C(O)(c1ccccc1)c1ccccc1,[M+H]+,366833,366835,344.20089,29,20.0,CC(c1ccccc1)N1CCC1C(O)(c1ccccc1)c1ccccc1,7 +pos,val,685,POS-C004807,CC(c1ccccc1F)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1,[M+H]+,542417,542419,371.17655,9,20.0,CC(c1ccccc1F)N1CCC(C(=O)Nc2cc3c(cc2)OCO3)CC1,7 +pos,val,686,POS-C004842,CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)NCc1cccc(OC)c1,[M+H]+,389693,389695,398.30535,5,15.0,CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)NCc1cccc(OC)c1,4 +pos,val,687,POS-C004845,CC/C=C\C[C@H]1C(=O)C=C[C@@H]1CCCCCCCC(=O)O,[M+H]+,237206,237208,293.21112,62,60.0,CC/C=C\C[C@H]1C(=O)C=C[C@@H]1CCCCCCCC(=O)O,7 +pos,val,688,POS-C004852,CC1(C(=O)NC2CC(=O)N(C3CC3c3ccccc3)C2)CCC(=O)NC1,[M+H]+,484363,484365,356.19687,30,60.0,CC1(C(=O)NC2CC(=O)N(C3CC3c3ccccc3)C2)CCC(=O)NC1,7 +pos,val,689,POS-C004860,CC1(C(=O)Nc2nc3c(s2)CNCC3)CCCC1,[M+H]+,50464,50466,266.13216,39,20.0,CC1(C(=O)Nc2nc3c(CNCC3)s2)CCCC1,4 +pos,val,690,POS-C004876,CC1(C(=O)O)CCN(C(=O)c2ccccc2)CC1,[M+H]+,70081,70083,248.12812,95,20.0,CC1(C(=O)O)CCN(C(=O)c2ccccc2)CC1,7 +pos,val,691,POS-C004882,CC1(C)C(=O)N2c3ccccc3C(O)(CC(C(=O)O)n3cnc4ccccc4c3=O)C2N1O,[M+H]+,351444,351446,451.16121,16,20.0,CC1(C)C(=O)N2c3ccccc3C(O)(CC(C(=O)O)n3cnc4ccccc4c3=O)C2N1O,9 +pos,val,692,POS-C004888,CC1(C)C(=O)Nc2cc(C(=O)NCc3cccc(N4CCOCC4)n3)ccc21,[M+H]+,318412,318414,381.19212,12,20.0,CC1(C)C(=O)Nc2c1ccc(C(=O)NCc1nc(N3CCOCC3)ccc1)c2,7 +pos,val,693,POS-C004893,CC1(C)C(C(=O)N2CCC(C(=O)O)CC2)C1(C)C,[M+H]+,511655,511657,254.17507,18,60.0,CC1(C)C(C(=O)N2CCC(C(=O)O)CC2)C1(C)C,7 +pos,val,694,POS-C004897,CC1(C)C(O)CC[C@@]2(C)C1CC[C@](C)(O)C2COc1ccc2ccc(=O)oc2c1,[M+H]+,549845,549847,401.23225,70,20.0,CC1(C)C(O)CC[C@@]2(C)C1CC[C@](C)(O)C2COc1ccc2ccc(=O)oc2c1,12 +pos,val,695,POS-C004901,CC1(C)C2CCC1(CS(=O)(=O)Nc1ccccn1)C(=O)C2,[M+H]+,459606,459608,309.12674,49,60.0,CC1(C)C2CCC1(CS(=O)(=O)Nc1ccccn1)C(=O)C2,12 +pos,val,696,POS-C004911,CC1(C)C=Cc2c(ccc3c(=O)cc(-c4ccccc4)oc23)O1,[M+H]+,275871,275873,305.11722,53,60.0,CC1(C)C=Cc2c3oc(-c4ccccc4)cc(=O)c3ccc2O1,5 +pos,val,697,POS-C004921,CC1(C)CC(=O)C2=C(C1)N(CC1CCCO1)C(=O)C2(NC(=O)c1cccs1)C(F)(F)F,[M+H]+,315247,315249,457.14034,21,20.0,CC1(C)CC(=O)C2=C(C1)N(CC1CCCO1)C(=O)C2(NC(=O)c1cccs1)C(F)(F)F,7 +pos,val,698,POS-C004925,CC1(C)CC(=O)C2=C(C1)Nc1ccccc1NC2c1ccccn1,[M+H]+,538875,538877,320.17574,112,20.0,CC1(C)CC(=O)C2=C(C1)Nc1ccccc1NC2c1ccccn1,12 +pos,val,699,POS-C004949,CC1(C)CC(NC(=O)C23CCC(C)(C2Br)C3(C)C)CC(C)(C)N1,[M+H]+,273064,273066,385.1849,32,20.0,CC1(C)CC(NC(=O)C23CCC(C)(C2Br)C3(C)C)CC(C)(C)N1,4 +pos,val,700,POS-C004953,CC1(C)CC(NC(=O)COc2ccc3ccccc3c2)CC(C)(C)N1,[M+H]+,488579,488581,341.22235,11,20.0,CC1(C)CC(NC(=O)COc2ccc3ccccc3c2)CC(C)(C)N1,7 +pos,val,701,POS-C004954,CC1(C)CC(NC(=O)Cn2ccc3ccccc32)CCO1,[M+H]+,186504,186506,287.1754,88,20.0,CC1(C)CC(NC(=O)Cn2ccc3ccccc32)CCO1,4 +pos,val,702,POS-C004973,CC1(C)CC(NC(=O)c2cnn(-c3ccccc3F)c2)CCO1,[M+H]+,179302,179304,318.16123,14,30.0,CC1(C)CC(NC(=O)c2cn(-c3ccccc3F)nc2)CCO1,7 +pos,val,703,POS-C004980,CC1(C)CC(Oc2ccc(-c3ccc(-c4cn[nH]c4)cc3O)nn2)CC(C)(C)N1,[M+H]+,342354,342356,394.22375,15,60.0,CC1(C)CC(Oc2nnc(-c3c(O)cc(-c4c[nH]nc4)cc3)cc2)CC(C)(C)N1,7 +pos,val,704,POS-C004984,CC1(C)CC1C(=O)N1CC2CN(c3ccc(C#N)cn3)CC2C1,[M+H]+,475562,475564,311.18664,17,20.0,CC1(C)CC1C(=O)N1CC2CN(c3ccc(C#N)cn3)CC2C1,7 +pos,val,705,POS-C004985,CC1(C)CC1C(=O)N1CCC(Oc2ncc(-c3ccncc3)cn2)CC1,[M+H]+,293189,293191,353.1972,17,60.0,CC1(C)CC1C(=O)N1CCC(Oc2ncc(-c3ccncc3)cn2)CC1,7 +pos,val,706,POS-C005003,CC1(C)CCC(C)(C)c2cc(Cn3cccn3)c(/C=C/c3ccc(C(=O)O)cc3)cc21,[M+H]+,552184,552186,415.238,22,15.0,CC1(C)CCC(C)(C)c2c1cc(/C=C/c1ccc(C(=O)O)cc1)c(Cn1cccn1)c2,7 +pos,val,707,POS-C005008,CC1(C)CCC(CNC(=O)Cc2nc3ncccn3n2)CC1,[M+H]+,151319,151321,302.19754,50,45.0,CC1(C)CCC(CNC(=O)Cc2nn3cccnc3n2)CC1,7 +pos,val,708,POS-C005009,CC1(C)CCC(CNc2ncnc3ccc(F)cc23)O1,[M+H]+,98789,98791,276.15067,25,45.0,CC1(C)CCC(CNc2c3cc(F)ccc3ncn2)O1,7 +pos,val,709,POS-C005018,CC1(C)CCC(c2ccc(Cl)cc2)=C(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(N[C@H](CCN5CCOCC5)CSc5ccccc5)c(S(=O)(=O)C(F)(F)F)c4)cc3)CC2)C1,[M+H]+,423209,423211,974.30279,8,30.0,CC1(C)CCC(c2ccc(Cl)cc2)=C(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4cc(S(=O)(=O)C(F)(F)F)c(N[C@H](CCN5CCOCC5)CSc5ccccc5)cc4)cc3)CC2)C1,2 +pos,val,710,POS-C005023,CC1(C)CCCC1c1nc(Cc2ccc3cn[nH]c3c2)no1,[M+H]+,180746,180748,297.17099,53,60.0,CC1(C)CCCC1c1nc(Cc2cc3c(cc2)cn[nH]3)no1,4 +pos,val,711,POS-C005031,CC1(C)CCCN1C(=O)c1ccn(Cc2ccccc2)n1,[M+H]+,182821,182823,284.17574,113,20.0,CC1(C)CCCN1C(=O)c1nn(Cc2ccccc2)cc1,7 +pos,val,712,POS-C005032,CC1(C)CCCNC1C(=O)NCc1ccccc1OC(F)(F)F,[M+H]+,463511,463513,331.16279,7,30.0,CC1(C)CCCNC1C(=O)NCc1ccccc1OC(F)(F)F,6 +pos,val,713,POS-C005033,CC1(C)CCCNC1C(=O)O,[M+H]+,501956,501958,158.11755,61,60.0,CC1(C)CCCNC1C(=O)O,7 +pos,val,714,POS-C005045,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)c6ccccc6C(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,[M+H]+,555781,555783,605.38367,29,60.0,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)c6ccccc6C(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,4 +pos,val,715,POS-C005054,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(C(=O)O)C5CC[C@]43C)[C@@H]2C1,[M+H]+,426769,426771,1267.59535,6,20.0,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(C(=O)O)C5CC[C@]43C)[C@@H]2C1,2 +pos,val,716,POS-C005059,CC1(C)CC[C@]23CO[C@@]4(CCC5[C@@]6(C)CC[C@H](O[C@@H]7OC[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@@](C)(CO)C6CC[C@@]5(C)[C@]4(C)C[C@H]2OC2OCC(O)C(O)C2O)C3C1,[M+H]+,557137,557139,1225.62117,9,20.0,CC1(C)CC[C@]23CO[C@@]4(CCC5[C@@]6(C)CC[C@H](O[C@@H]7OC[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@@](C)(CO)C6CC[C@@]5(C)[C@]4(C)C[C@H]2OC2OCC(O)C(O)C2O)C3C1,4 +pos,val,717,POS-C005070,CC1(C)CN(C(=O)C2CC2)CCN1S(=O)(=O)c1cncc(F)c1,[M+H]+,459457,459459,342.12822,7,30.0,CC1(C)CN(C(=O)C2CC2)CCN1S(=O)(=O)c1cncc(F)c1,9 +pos,val,718,POS-C005074,CC1(C)CN(C(=O)Cn2c(=O)cnc3ccccc32)C1c1ccccc1,[M+H]+,311006,311008,348.17065,92,20.0,CC1(C)CN(C(=O)Cn2c(=O)cnc3ccccc32)C1c1ccccc1,4 +pos,val,719,POS-C005076,CC1(C)CN(C(=O)NCc2ccccc2Cn2cccn2)CCCN1,[M+H]+,270515,270517,342.22884,17,15.0,CC1(C)CN(C(=O)NCc2ccccc2Cn2cccn2)CCCN1,4 +pos,val,720,POS-C005084,CC1(C)CN(C(=O)c2ccc(S(C)(=O)=O)cc2)C1c1ccccc1,[M+H]+,257597,257599,344.13149,21,15.0,CC1(C)CN(C(=O)c2ccc(S(C)(=O)=O)cc2)C1c1ccccc1,4 +pos,val,721,POS-C005089,CC1(C)CN(c2ncnc3[nH]ncc23)Cc2ccccc2O1,[M+H]+,131656,131658,296.15059,110,20.0,CC1(C)CN(c2c3cn[nH]c3ncn2)Cc2ccccc2O1,7 +pos,val,722,POS-C005090,CC1(C)CN(c2ncnc3sc4c(c23)CCC4)CCS1(=O)=O,[M+H]+,514181,514183,338.09914,52,60.0,CC1(C)CN(c2c3c4c(CCC4)sc3ncn2)CCS1(=O)=O,5 +pos,val,723,POS-C005092,CC1(C)CNC(=O)C1NCc1nnc(-c2ccccc2)o1,[M+H]+,100098,100100,287.15025,24,60.0,CC1(C)CNC(=O)C1NCc1nnc(-c2ccccc2)o1,7 +pos,val,724,POS-C005107,CC1(C)C[C@@H]1C(=O)NC[C@H]1CC[C@H](c2ccccc2)O1,[M+H]+,191649,191651,274.18016,103,60.0,CC1(C)C[C@@H]1C(=O)NC[C@H]1CC[C@H](c2ccccc2)O1,7 +pos,val,725,POS-C005115,CC1(C)Cc2c(ccc3ccccc23)C(NNC(=O)c2ccc(Br)cc2)=N1,[M+H]+,330966,330968,422.08625,7,45.0,CC1(C)Cc2c(ccc3ccccc23)C(NNC(=O)c2ccc(Br)cc2)=N1,3 +pos,val,726,POS-C005121,CC1(C)Cc2cccc(OCc3ccc(C(=O)NCCN4CCOCC4)cc3)c2O1,[M+H]+,494271,494273,411.22783,8,20.0,CC1(C)Cc2cccc(OCc3ccc(C(=O)NCCN4CCOCC4)cc3)c2O1,7 +pos,val,727,POS-C005133,CC1(C)OB(O)c2cc(NC(=O)c3ccc(F)cc3C(F)(F)F)ccc21,[M+H]+,465702,465704,368.10756,19,20.0,CC1(C)OB(O)c2c1ccc(NC(=O)c1c(C(F)(F)F)cc(F)cc1)c2,4 +pos,val,728,POS-C005135,CC1(C)OC1COc1c2ccoc2cc2oc(=O)ccc12,[M+H]+,122177,122179,287.0914,6,20.0,CC1(C)OC1COc1c2ccoc2cc2oc(=O)ccc12,4 +pos,val,729,POS-C005137,CC1(C)OC2CC(=O)OCC23C1CC(=O)C1(C)C2=CC(=O)OC(c4ccoc4)C2(C)CCC13,[M+H]+,387691,387693,455.20643,10,20.0,CC1(C)OC2CC(=O)OCC23C1CC(=O)C1(C)C2=CC(=O)OC(c4ccoc4)C2(C)CCC13,4 +pos,val,730,POS-C005157,CC1(C)Oc2cc3oc(=O)ccc3cc2C[C@@H]1O,[M+H]+,62436,62438,247.09649,92,20.0,CC1(C)Oc2c(cc3ccc(=O)oc3c2)C[C@@H]1O,4 +pos,val,731,POS-C005177,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OCOC(=O)[C@@H]1N2C(=O)C[C@H]2S(=O)(=O)C1(C)C,[M+H]+,495262,495264,595.1527,72,20.0,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OCOC(=O)[C@@H]1N2C(=O)C[C@H]2S(=O)(=O)C1(C)C,4 +pos,val,732,POS-C005178,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCN(S(C)(=O)=O)C3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O,[M+H]+,542909,542911,540.12173,13,20.0,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCN(S(C)(=O)=O)C3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O,12 +pos,val,733,POS-C005186,CC1(C)[C@H](C(=O)O)[C@H]1c1ccncc1Cl,[M+H]+,12641,12643,226.06293,36,60.0,CC1(C)[C@H](C(=O)O)[C@H]1c1c(Cl)cncc1,7 +pos,val,734,POS-C005195,CC1(CC(=O)N/N=C/c2c(Cl)cccc2Cl)OCCO1,[M+H]+,41138,41140,317.04542,18,20.0,CC1(CC(=O)N/N=C/c2c(Cl)cccc2Cl)OCCO1,3 +pos,val,735,POS-C005199,CC1(CCN2CCCCC2)C(=O)CCc2ccccc21,[M+H]+,476885,476887,272.20089,35,60.0,CC1(CCN2CCCCC2)C(=O)CCc2ccccc21,4 +pos,val,736,POS-C005222,CC1(N)CCN(c2cnc3c(-c4cccc(Cl)c4Cl)[nH]nc3n2)CC1,[M+H]+,170008,170010,377.10428,6,15.0,CC1(N)CCN(c2nc3n[nH]c(-c4c(Cl)c(Cl)ccc4)c3nc2)CC1,4 +pos,val,737,POS-C005228,CC1(NC(=O)Nc2cnc(-c3ccccc3)nc2)CCC1,[M+H]+,135485,135487,283.15534,29,30.0,CC1(NC(=O)Nc2cnc(-c3ccccc3)nc2)CCC1,7 +pos,val,738,POS-C005229,CC1(NC(=O)c2ccc(-c3ccc(F)cc3)o2)CCOCC1,[M+H]+,171227,171229,304.13435,29,15.0,CC1(NC(=O)c2ccc(-c3ccc(F)cc3)o2)CCOCC1,4 +pos,val,739,POS-C005231,CC1(NC(=O)c2ccc3c(c2)S(=O)(=O)Nc2ncnn2-3)CCC1,[M+H]+,64552,64554,334.09684,24,60.0,CC1(NC(=O)c2cc3c(cc2)-n2ncnc2NS3(=O)=O)CCC1,4 +pos,val,740,POS-C005232,CC1(NC(=O)c2cccc(C(=O)O)n2)CCC1,[M+H]+,450030,450032,235.10772,65,20.0,CC1(NC(=O)c2nc(C(=O)O)ccc2)CCC1,7 +pos,val,741,POS-C005235,CC1(NC(=O)c2csc(S(N)(=O)=O)c2)CCOC1,[M+H]+,4537,4539,291.04677,19,20.0,CC1(NC(=O)c2csc(S(N)(=O)=O)c2)CCOC1,4 +pos,val,742,POS-C005236,CC1(NS(=O)(=O)c2cc(Cl)cnc2N)CCOC1,[M+H]+,4251,4253,292.05172,33,60.0,CC1(NS(=O)(=O)c2c(N)ncc(Cl)c2)CCOC1,4 +pos,val,743,POS-C005240,CC1(O)CCCN(C(=O)NC2CCN(c3ccccc3)C2=O)C1,[M+H]+,190063,190065,318.18122,39,60.0,CC1(O)CCCN(C(=O)NC2CCN(c3ccccc3)C2=O)C1,7 +pos,val,744,POS-C005245,CC1(O)CCN(C2CCN(C(=O)CCNC(=O)c3cc4ccccc4[nH]3)CC2)C1,[M+H]+,345135,345137,399.23907,66,20.0,CC1(O)CCN(C2CCN(C(=O)CCNC(=O)c3cc4ccccc4[nH]3)CC2)C1,7 +pos,val,745,POS-C005261,CC1(c2cccc(CNC(=O)CN3C(=O)Cn4c(cc5ccccc54)C3=O)c2)NC(=O)NC1=O,[M+H]+,363308,363310,460.16154,61,20.0,CC1(c2cccc(CNC(=O)CN3C(=O)Cn4c(cc5ccccc54)C3=O)c2)NC(=O)NC1=O,4 +pos,val,746,POS-C005262,CC1(c2cccc(NC(=O)CCC3CCNCC3)c2)NC(=O)NC1=O,[M+H]+,231632,231634,345.19212,34,60.0,CC1(c2cc(NC(=O)CCC3CCNCC3)ccc2)NC(=O)NC1=O,7 +pos,val,747,POS-C005268,CC1(c2nc(-c3ccnc(N4CCOCC4)c3)no2)CC1,[M+H]+,100196,100198,287.15025,34,20.0,CC1(c2nc(-c3cc(N4CCOCC4)ncc3)no2)CC1,7 +pos,val,748,POS-C005277,CC12CCC(C(=O)NCCCCCNC(=O)C34CCC(C)(C(=O)C3)C4(C)C)(CC1=O)C2(C)C,[M+H]+,396810,396812,459.32173,13,45.0,CC12CCC(C(=O)NCCCCCNC(=O)C34CCC(C)(C(=O)C3)C4(C)C)(CC1=O)C2(C)C,7 +pos,val,749,POS-C005294,CC1=C(C(=O)Nc2cc3cn[nH]c3cc2F)C(c2ccc(Cl)cc2F)N=C(c2ccnc(Cl)c2)N1,[M+H]+,361516,361518,513.08035,52,20.0,CC1=C(C(=O)Nc2c(F)cc3[nH]ncc3c2)C(c2c(F)cc(Cl)cc2)N=C(c2cc(Cl)ncc2)N1,6 +pos,val,750,POS-C005298,CC1=C(C(=O)Nc2cccc(C)n2)C(c2ccsc2)C2=C(CCCC2=O)N1,[M+H]+,311180,311182,380.14272,150,20.0,CC1=C(C(=O)Nc2cccc(C)n2)C(c2cscc2)C2=C(CCCC2=O)N1,4 +pos,val,751,POS-C005299,CC1=C(C(=O)Nc2ccccc2)C(c2ccc(C)o2)NC(=S)N1,[M+H]+,167449,167451,328.11142,56,20.0,CC1=C(C(=O)Nc2ccccc2)C(c2ccc(C)o2)NC(=S)N1,4 +pos,val,752,POS-C005300,CC1=C(C(=O)Nc2ccccc2)C(c2ccccc2)NC(=S)N1C,[M+H]+,249929,249931,338.13216,58,20.0,CC1=C(C(=O)Nc2ccccc2)C(c2ccccc2)NC(=S)N1C,4 +pos,val,753,POS-C005302,CC1=C(C(=O)Nc2ccccc2)SCCO1,[M+H]+,25753,25755,236.07398,37,30.0,CC1=C(C(=O)Nc2ccccc2)SCCO1,4 +pos,val,754,POS-C005310,CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)C3=CCC=CC3)[C@H]2SC1,[M+H]+,139374,139376,350.1169,14,20.0,CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)C3=CCC=CC3)[C@H]2SC1,4 +pos,val,755,POS-C005315,CC1=C(C(=O)OC(C)C)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OC2CN(C(c3ccccc3)c3ccccc3)C2)=C(N)N1,[M+H]+,412485,412487,583.25511,121,20.0,CC1=C(C(=O)OC(C)C)C(c2cc([N+](=O)[O-])ccc2)C(C(=O)OC2CN(C(c3ccccc3)c3ccccc3)C2)=C(N)N1,15 +pos,val,756,POS-C005317,CC1=C(C(=O)OC(C)C)C(c2cccnc2)n2nnnc2N1,[M+H]+,67537,67539,301.14075,28,20.0,CC1=C(C(=O)OC(C)C)C(c2cccnc2)n2nnnc2N1,12 +pos,val,757,POS-C005341,CC1=C(CCC(C)COC2OC(CO)C(O)C(O)C2O)OC2CC3C4CCC5CC(OC6OC(CO)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)CCC5(C)C4CCC3(C)C12,[M+H]+,422770,422772,903.49479,35,60.0,CC1=C(CCC(C)COC2OC(CO)C(O)C(O)C2O)OC2CC3C4CCC5CC(OC6OC(CO)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)CCC5(C)C4CCC3(C)C12,7 +pos,val,758,POS-C005348,CC1=C(CC[C@@H](C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12,[M+H]+,500318,500320,1031.54214,8,60.0,CC1=C(CC[C@@H](C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12,7 +pos,val,759,POS-C005356,CC1=C(c2ccc(O)cc2)C(c2ccc(OCCN3CCCCC3)cc2)Oc2cc(O)ccc21,[M+H]+,402737,402739,458.23258,12,45.0,CC1=C(c2ccc(O)cc2)C(c2ccc(OCCN3CCCCC3)cc2)Oc2c1ccc(O)c2,7 +pos,val,760,POS-C005358,CC1=C(c2ccccc2)S(=O)(=O)N=C1N1CCCN(C(=O)Cc2cccs2)CC1,[M+H]+,315836,315838,430.12536,40,20.0,CC1=C(c2ccccc2)S(=O)(=O)N=C1N1CCCN(C(=O)Cc2cccs2)CC1,4 +pos,val,761,POS-C005379,CC1=CC(=O)C2C(C)(C)CCC[C@@]2(C)C1CC[C@@](C)(O)[C@H](O)CO,[M+H]+,302176,302178,339.25299,105,30.0,CC1=CC(=O)C2C(C)(C)CCC[C@@]2(C)C1CC[C@@](C)(O)[C@H](O)CO,9 +pos,val,762,POS-C005386,CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/C(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,[M+H]+,272538,272540,387.20134,44,20.0,CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/C(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,9 +pos,val,763,POS-C005387,CC1=CC(=O)CC(C)(C)[C@@]1(O)CC[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,[M+H]+,273050,273052,389.21699,98,20.0,CC1=CC(=O)CC(C)(C)[C@@]1(O)CC[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,4 +pos,val,764,POS-C005393,CC1=CC(=O)CC2C1(O)CCC(C)C21CC(c2ccoc2)OC1=O,[M+H]+,260952,260954,331.154,81,60.0,CC1=CC(=O)CC2C1(O)CCC(C)C21CC(c2cocc2)OC1=O,7 +pos,val,765,POS-C005400,CC1=CC(C)(C)Nc2ccc(OC(=O)CN3C(=O)CCC3=O)cc21,[M+H]+,217953,217955,329.14958,49,60.0,CC1=CC(C)(C)Nc2ccc(OC(=O)CN3C(=O)CCC3=O)cc21,7 +pos,val,766,POS-C005417,CC1=CCC2C(C)(CO)CCCC2(CO)C1CO,[M+H]+,515331,515333,255.19547,25,15.0,CC1=CCC2C(C)(CO)CCCC2(CO)C1CO,4 +pos,val,767,POS-C005425,CC1=NC(C)C(=O)Nc2cc(Br)ccc21,[M+H]+,447692,447694,267.01275,84,60.0,CC1=NC(C)C(=O)Nc2c1ccc(Br)c2,4 +pos,val,768,POS-C005431,CC1=NN(C(=O)c2c(Cl)c(C)nn2C)C(O)(C(F)(F)F)C1,[M+H]+,12478,12480,325.06736,64,20.0,CC1=NN(C(=O)c2c(Cl)c(C)nn2C)C(O)(C(F)(F)F)C1,12 +pos,val,769,POS-C005432,CC1=NN(C(=O)c2ccc(Br)cc2)C(O)(C(C)(C)C)C1,[M+H]+,101781,101783,339.07027,45,20.0,CC1=NN(C(=O)c2ccc(Br)cc2)C(O)(C(C)(C)C)C1,4 +pos,val,770,POS-C005433,CC1=NN(C(=O)c2ccc(C(C)(C)C)cc2)C(O)(c2cccnc2)C1,[M+H]+,289598,289600,338.1863,76,20.0,CC1=NN(C(=O)c2ccc(C(C)(C)C)cc2)C(O)(c2cccnc2)C1,4 +pos,val,771,POS-C005436,CC1=NN(C)C(=O)C1CC(=O)O,[M+H]+,558053,558055,171.07642,146,20.0,CC1=NN(C)C(=O)C1CC(=O)O,7 +pos,val,772,POS-C005437,CC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C\c1ccc(-c2cc(C)c(C)cc2[N+](=O)[O-])o1,[M+H]+,362052,362054,446.13466,28,20.0,CC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C\c1ccc(-c2c([N+](=O)[O-])cc(C)c(C)c2)o1,4 +pos,val,773,POS-C005439,CC1=NN(c2ccc(C(=O)O)cc2)CC1,[M+H]+,13051,13053,205.09715,80,60.0,CC1=NN(c2ccc(C(=O)O)cc2)CC1,7 +pos,val,774,POS-C005441,CC1=NN(c2ccccc2)C(=O)C1,[M+H]+,502691,502693,175.08659,31,20.0,CC1=NN(c2ccccc2)C(=O)C1,12 +pos,val,775,POS-C005442,CC1=NN(c2ccccc2)C(=O)C1/C(=N/NC(=O)c1ccc(Cl)cc1)C(F)(F)F,[M+H]+,239150,239152,423.08301,106,20.0,CC1=NN(c2ccccc2)C(=O)C1/C(=N/NC(=O)c1ccc(Cl)cc1)C(F)(F)F,7 +pos,val,776,POS-C005448,CC1=NNC(=O)C1CCNC(=O)c1nn(C)c2c1C[C@H](C)O[C@@H]2C,[M+H]+,151655,151657,334.18737,36,20.0,CC1=NNC(=O)C1CCNC(=O)c1nn(C)c2c1C[C@H](C)O[C@@H]2C,7 +pos,val,777,POS-C005450,CC1=NOC(CNc2nc(-c3cccnc3)nc3c2CCC3)C1,[M+H]+,176777,176779,310.16624,58,45.0,CC1=NOC(CNc2nc(-c3cnccc3)nc3c2CCC3)C1,7 +pos,val,778,POS-C005454,CC1=Nc2cccc(C(=O)O)c2C1(C)C,[M+H]+,449614,449616,204.1019,25,20.0,CC1=Nc2cccc(C(=O)O)c2C1(C)C,7 +pos,val,779,POS-C005468,CC1C(O)C(O)C2C(C(=O)OCCc3ccc(O)cc3)=COC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C12,[M+H]+,549794,549796,513.19665,13,15.0,CC1C(O)C(O)C2C(C(=O)OCCc3ccc(O)cc3)=COC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C12,7 +pos,val,780,POS-C005475,CC1CC(=O)C2=C(CCC3(O)C(O)c4c(O)cccc4C(=O)C23O)C1,[M+H]+,534199,534201,345.13326,16,20.0,CC1CC(=O)C2=C(CCC3(O)C(O)c4c(cccc4O)C(=O)C23O)C1,4 +pos,val,781,POS-C005480,CC1CC(=O)NC(=S)N1c1ccc(Oc2ccccc2)cc1,[M+H]+,164563,164565,313.10053,85,20.0,CC1CC(=O)NC(=S)N1c1ccc(Oc2ccccc2)cc1,4 +pos,val,782,POS-C005484,CC1CC(=O)[C@]2(O)C(C(=O)OCCc3ccc(O)cc3)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12,[M+H]+,370592,370594,511.181,15,60.0,CC1CC(=O)[C@]2(O)C(C(=O)OCCc3ccc(O)cc3)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12,7 +pos,val,783,POS-C005487,CC1CC(C(=O)N2CCC(C3CCOC3)C2)CC(=O)N1,[M+H]+,515170,515172,281.18597,19,20.0,CC1CC(C(=O)N2CCC(C3CCOC3)C2)CC(=O)N1,4 +pos,val,784,POS-C005491,CC1CC(C(=O)O)CN(C(=O)Cc2ccc3c(c2)CCCO3)C1,[M+H]+,229865,229867,318.16998,27,60.0,CC1CC(C(=O)O)CN(C(=O)Cc2cc3c(cc2)OCCC3)C1,7 +pos,val,785,POS-C005499,CC1CC(C)CC2(C1)NC(=O)N(CC(=O)Nc1ccc3nccnc3c1)C2=O,[M+H]+,290663,290665,382.18737,63,60.0,CC1CC(C)CC2(C1)NC(=O)N(CC(=O)Nc1cc3nccnc3cc1)C2=O,7 +pos,val,786,POS-C005506,CC1CC(C)CN(C(C)(C)CNC(=O)NCCc2ccccn2)C1,[M+H]+,272899,272901,333.26489,100,20.0,CC1CC(C)CN(C(C)(C)CNC(=O)NCCc2ccccn2)C1,7 +pos,val,787,POS-C005516,CC1CC(C)CN(c2ncnc3c2cnn3-c2ccc(F)cc2)C1,[M+H]+,216822,216824,326.17755,137,20.0,CC1CC(C)CN(c2ncnc3c2cnn3-c2ccc(F)cc2)C1,5 +pos,val,788,POS-C005517,CC1CC(C)CN(c2nnc(C3CCC3)n2CC(=O)N(C)C)C1,[M+H]+,197525,197527,320.24449,150,20.0,CC1CC(C)CN(c2nnc(C3CCC3)n2CC(=O)N(C)C)C1,7 +pos,val,789,POS-C005531,CC1CC(NS(=O)(=O)c2cc(F)ccc2NCC(=O)N(C)C)C1,[M+H]+,460197,460199,344.14387,43,60.0,CC1CC(NS(=O)(=O)c2c(NCC(=O)N(C)C)ccc(F)c2)C1,4 +pos,val,790,POS-C005541,CC1CC1C(=O)NCC(=O)O,[M+H]+,431485,431487,158.08117,50,20.0,CC1CC1C(=O)NCC(=O)O,4 +pos,val,791,POS-C005544,CC1CC1C(=O)Nc1n[nH]c2nc(C(F)(F)F)ccc12,[M+H]+,22478,22480,285.09577,115,20.0,CC1CC1C(=O)Nc1n[nH]c2c1ccc(C(F)(F)F)n2,7 +pos,val,792,POS-C005546,CC1CC1c1nc(-c2ccccc2OC(F)(F)F)no1,[M+H]+,36752,36754,285.08454,10,20.0,CC1CC1c1nc(-c2ccccc2OC(F)(F)F)no1,4 +pos,val,793,POS-C005556,CC1CCC(C(C)C)C(OCC(O)CNC(C)(C)C)C1,[M+H]+,197977,197979,286.27405,15,30.0,CC1CCC(C(C)C)C(OCC(O)CNC(C)(C)C)C1,4 +pos,val,794,POS-C005575,CC1CCC2(C)C(C(=O)O)=CCCC2C1(C)CCC(CCO)COC(=O)/C=C/c1ccc(O)c(O)c1,[M+H]+,404177,404179,501.28468,16,60.0,CC1CCC2(C)C(C(=O)O)=CCCC2C1(C)CCC(CCO)COC(=O)/C=C/c1cc(O)c(O)cc1,7 +pos,val,795,POS-C005588,CC1CCC2C(C)(C)[C@H](O)CC[C@]2(C)C12Cc1c(O)cc3c(c1O2)CN(C(CCC(=O)O)C(=O)O)C3=O,[M+H]+,400682,400684,516.25919,25,20.0,CC1CCC2C(C)(C)[C@H](O)CC[C@]2(C)C12Cc1c(O)cc3C(=O)N(C(CCC(=O)O)C(=O)O)Cc3c1O2,7 +pos,val,796,POS-C005597,CC1CCCC(C)N1C(=O)c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1,[M+H]+,478833,478835,393.15329,47,60.0,CC1CCCC(C)N1C(=O)c1nn2c(C(F)(F)F)cc(-c3ccco3)nc2c1,7 +pos,val,797,POS-C005622,CC1CCCCN1C(=O)CN1CCN(C(=O)c2ccc[nH]2)CC1,[M+H]+,195826,195828,319.21285,27,60.0,CC1CCCCN1C(=O)CN1CCN(C(=O)c2ccc[nH]2)CC1,7 +pos,val,798,POS-C005625,CC1CCCCN1C(=O)Cn1c(=O)sc2ccccc2c1=O,[M+H]+,134906,134908,319.11109,97,20.0,CC1CCCCN1C(=O)Cn1c(=O)sc2ccccc2c1=O,7 +pos,val,799,POS-C005635,CC1CCCCN1Cc1ccc(C(=O)O)s1,[M+H]+,30812,30814,240.10528,5,20.0,CC1CCCCN1Cc1ccc(C(=O)O)s1,15 +pos,val,800,POS-C005636,CC1CCCCN1S(=O)(=O)N(C)CC(=O)O,[M+H]+,443523,443525,251.106,39,20.0,CC1CCCCN1S(=O)(=O)N(C)CC(=O)O,4 +pos,val,801,POS-C005646,CC1CCCN(C(=O)COc2ccccc2)C1C(=O)O,[M+H]+,104794,104796,278.13868,53,20.0,CC1CCCN(C(=O)COc2ccccc2)C1C(=O)O,4 +pos,val,802,POS-C005647,CC1CCCN(C(=O)Cc2cccn2-c2ccc(F)cc2)C1,[M+H]+,220535,220537,301.17107,23,30.0,CC1CCCN(C(=O)Cc2cccn2-c2ccc(F)cc2)C1,7 +pos,val,803,POS-C005660,CC1CCCN(CCCNC(=O)c2cccc(CN3C(=O)C4CCCN4C(=O)c4ccccc43)c2)C1,[M+H]+,553510,553512,489.28602,24,60.0,CC1CCCN(CCCNC(=O)c2cccc(CN3C(=O)C4CCCN4C(=O)c4ccccc43)c2)C1,7 +pos,val,804,POS-C005667,CC1CCCN(S(=O)(=O)c2ccc(C(=O)O)cc2)C1,[M+H]+,48104,48106,284.0951,17,20.0,CC1CCCN(S(=O)(=O)c2ccc(C(=O)O)cc2)C1,4 +pos,val,805,POS-C005673,CC1CCCN1C(=O)c1ccc(-c2nn[nH]n2)cc1,[M+H]+,43778,43780,258.13494,62,20.0,CC1CCCN1C(=O)c1ccc(-c2n[nH]nn2)cc1,4 +pos,val,806,POS-C005674,CC1CCCN1S(=O)(=O)N[C@H](Cc1ccccc1)C(=O)O,[M+H]+,75481,75483,313.12165,10,15.0,CC1CCCN1S(=O)(=O)N[C@H](Cc1ccccc1)C(=O)O,4 +pos,val,807,POS-C005684,CC1CCN(C(=O)C2CCCN2C(=O)c2ccccc2)CC1,[M+H]+,230724,230726,301.19105,21,60.0,CC1CCN(C(=O)C2CCCN2C(=O)c2ccccc2)CC1,4 +pos,val,808,POS-C005694,CC1CCN(C(=O)CS(=O)(=O)c2cn(Cc3ccccc3Cl)c3ccccc23)CC1,[M+H]+,354365,354367,445.13472,72,20.0,CC1CCN(C(=O)CS(=O)(=O)c2cn(Cc3ccccc3Cl)c3ccccc23)CC1,4 +pos,val,809,POS-C005700,CC1CCN(C(=O)Cn2cc(C(O)c3ccccc3)nn2)CC1,[M+H]+,187756,187758,315.18155,105,20.0,CC1CCN(C(=O)Cn2cc(C(O)c3ccccc3)nn2)CC1,4 +pos,val,810,POS-C005708,CC1CCN(C(=O)N2C[C@@H](CNC(=O)C3CC3)[C@H](c3cncn3C)C2)CC1,[M+H]+,540975,540977,374.25505,4,20.0,CC1CCN(C(=O)N2C[C@@H](CNC(=O)C3CC3)[C@H](c3cncn3C)C2)CC1,7 +pos,val,811,POS-C005715,CC1CCN(C(=O)c2c(C(=O)O)cnn2C)CC1,[M+H]+,30343,30345,252.13427,150,20.0,CC1CCN(C(=O)c2c(C(=O)O)cnn2C)CC1,4 +pos,val,812,POS-C005728,CC1CCN(C(=O)c2cccc(OCCOc3ccccc3)c2)CC1,[M+H]+,320973,320975,340.19072,82,20.0,CC1CCN(C(=O)c2cccc(OCCOc3ccccc3)c2)CC1,7 +pos,val,813,POS-C005735,CC1CCN(C2CC(=O)N(c3ccc4c(c3)OCO4)C2=O)CC1,[M+H]+,524837,524839,317.14958,9,15.0,CC1CCN(C2CC(=O)N(c3ccc4c(c3)OCO4)C2=O)CC1,7 +pos,val,814,POS-C005737,CC1CCN(C2CCC(NC(=O)CC3COc4ccccc4O3)CC2)CC1,[M+H]+,546481,546483,373.24857,88,20.0,CC1CCN(C2CCC(NC(=O)CC3COc4ccccc4O3)CC2)CC1,7 +pos,val,815,POS-C005750,CC1CCN(CC[C@H]2CCCN2S(=O)(=O)c2cccc(O)c2)CC1,[M+H]+,236809,236811,353.18934,55,20.0,CC1CCN(CC[C@H]2CCCN2S(=O)(=O)c2cccc(O)c2)CC1,7 +pos,val,816,POS-C005760,CC1CCN(S(=O)(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)CC1,[M+H]+,190556,190558,366.1482,31,20.0,CC1CCN(S(=O)(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)CC1,4 +pos,val,817,POS-C005764,CC1CCN(S(=O)(=O)c2ccc(-c3nnc(C(=O)N4CCCCCC4)o3)cc2)CC1,[M+H]+,488661,488663,433.1904,9,20.0,CC1CCN(S(=O)(=O)c2ccc(-c3nnc(C(=O)N4CCCCCC4)o3)cc2)CC1,3 +pos,val,818,POS-C005780,CC1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1,[M+H]+,133262,133264,304.12112,57,60.0,CC1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1,6 +pos,val,819,POS-C005783,CC1CCN(c2nc(Nc3ccccc3)c3cnn(C)c3n2)CC1,[M+H]+,530925,530927,323.19787,150,20.0,CC1CCN(c2nc(Nc3ccccc3)c3cnn(C)c3n2)CC1,4 +pos,val,820,POS-C005787,CC1CCN(c2nnc(-c3ccc4c(c3)OCCO4)n2C)CC1C,[M+H]+,476347,476349,329.1972,41,60.0,CC1CCN(c2nnc(-c3cc4c(cc3)OCCO4)n2C)CC1C,4 +pos,val,821,POS-C005790,CC1CCNC(=O)C1NC(=O)C1CCCCN1C(=O)c1ccc(Br)c(F)c1,[M+H]+,261118,261120,440.09796,27,20.0,CC1CCNC(=O)C1NC(=O)C1CCCCN1C(=O)c1cc(F)c(Br)cc1,4 +pos,val,822,POS-C005794,CC1CCOCCN1C(=O)Nc1cccc2c1OC(C)(C)C2,[M+H]+,192487,192489,305.18597,28,60.0,CC1CCOCCN1C(=O)Nc1cccc2c1OC(C)(C)C2,7 +pos,val,823,POS-C005806,CC1CCc2c(sc(NC(=O)c3ccn(C)n3)c2C#N)C1,[M+H]+,457782,457784,301.11176,70,20.0,CC1CCc2c(C1)sc(NC(=O)c1nn(C)cc1)c2C#N,9 +pos,val,824,POS-C005810,CC1CCc2cc(F)cc3c(=O)c(C(=O)O)cn1c23,[M+H]+,509017,509019,262.0874,55,60.0,CC1CCc2c3c(cc(F)c2)c(=O)c(C(=O)O)cn31,4 +pos,val,825,POS-C005816,CC1CCc2nc(N)c(C#N)c(-c3cccnc3)c2C1,[M+H]+,127822,127824,265.14477,64,60.0,CC1CCc2c(C1)c(-c1cnccc1)c(C#N)c(N)n2,5 +pos,val,826,POS-C005818,CC1CCc2nc(NC(=O)Cc3cccc4ccccc34)sc2C1,[M+H]+,282765,282767,337.13691,15,60.0,CC1CCc2nc(NC(=O)Cc3cccc4ccccc34)sc2C1,7 +pos,val,827,POS-C005827,CC1CN(C(=O)C2(c3ccc(F)cc3F)CCOCC2)CCN1c1nccn2cnnc12,[M+H]+,337162,337164,443.20016,50,20.0,CC1CN(C(=O)C2(c3c(F)cc(F)cc3)CCOCC2)CCN1c1nccn2cnnc12,4 +pos,val,828,POS-C005829,CC1CN(C(=O)C2CCCc3[nH]ncc32)CC(=O)N1C,[M+H]+,75724,75726,277.1659,46,20.0,CC1CN(C(=O)C2CCCc3c2cn[nH]3)CC(=O)N1C,4 +pos,val,829,POS-C005845,CC1CN(C(=O)Cn2cc(Br)ccc2=O)Cc2ccccc2O1,[M+H]+,165962,165964,377.04953,37,20.0,CC1CN(C(=O)Cn2cc(Br)ccc2=O)Cc2ccccc2O1,4 +pos,val,830,POS-C005849,CC1CN(C(=O)NC2CC(C)(C)NC(C)(C)C2)CC(C)(C)O1,[M+H]+,197883,197885,312.26455,82,20.0,CC1CN(C(=O)NC2CC(C)(C)NC(C)(C)C2)CC(C)(C)O1,6 +pos,val,831,POS-C005850,CC1CN(C(=O)NCC2(c3ccccc3)CCOCC2)CC(C)(C)O1,[M+H]+,300936,300938,347.23292,12,30.0,CC1CN(C(=O)NCC2(c3ccccc3)CCOCC2)CC(C)(C)O1,7 +pos,val,832,POS-C005856,CC1CN(C(=O)NCc2cccc(N3CCOCC3)n2)C(C)CO1,[M+H]+,195909,195911,335.20777,7,20.0,CC1CN(C(=O)NCc2nc(N3CCOCC3)ccc2)C(C)CO1,7 +pos,val,833,POS-C005869,CC1CN(C(=O)c2ccccc2OC(F)F)c2cccnc2O1,[M+H]+,120371,120373,321.10452,7,30.0,CC1CN(C(=O)c2ccccc2OC(F)F)c2c(nccc2)O1,7 +pos,val,834,POS-C005882,CC1CN(C(=O)c2n[nH]c3ccccc23)CCCO1,[M+H]+,68691,68693,260.13935,25,20.0,CC1CN(C(=O)c2n[nH]c3ccccc23)CCCO1,7 +pos,val,835,POS-C005888,CC1CN(C)CCN1CC1CCN(C(=O)CC2CCCC2)CC1,[M+H]+,273259,273261,322.28529,3,20.0,CC1CN(C)CCN1CC1CCN(C(=O)CC2CCCC2)CC1,7 +pos,val,836,POS-C005889,CC1CN(C)c2ccccc2N(S(=O)(=O)c2cncc(Cl)c2)C1,[M+H]+,133354,133356,352.0881,20,20.0,CC1CN(C)c2ccccc2N(S(=O)(=O)c2cc(Cl)cnc2)C1,7 +pos,val,837,POS-C005899,CC1CN(CC2CCCN2C(=O)CNC(=O)c2ncccc2O)CC(C)O1,[M+H]+,271461,271463,377.21833,150,20.0,CC1CN(CC2CCCN2C(=O)CNC(=O)c2c(O)cccn2)CC(C)O1,6 +pos,val,838,POS-C005903,CC1CN(Cc2cc(-c3ccc(Cl)cc3)no2)C(C)CO1,[M+H]+,136686,136688,307.12078,65,30.0,CC1CN(Cc2cc(-c3ccc(Cl)cc3)no2)C(C)CO1,7 +pos,val,839,POS-C005941,CC1COc2ccccc2CN1C(=O)Nc1ccn(CC(F)F)n1,[M+H]+,133835,133837,337.14706,14,20.0,CC1COc2ccccc2CN1C(=O)Nc1nn(CC(F)F)cc1,7 +pos,val,840,POS-C005963,CC1Cc2ccccc2N1C(=O)c1ccc(Cl)c(Cl)c1,[M+H]+,118394,118396,306.04469,12,45.0,CC1Cc2ccccc2N1C(=O)c1ccc(Cl)c(Cl)c1,4 +pos,val,841,POS-C005965,CC1Cc2ccccc2N1C(=O)c1nn(C)cc1I,[M+H]+,61420,61422,368.02544,52,20.0,CC1Cc2ccccc2N1C(=O)c1nn(C)cc1I,7 +pos,val,842,POS-C005983,CC1OC(=O)C[C@@H]2C(C(=O)O)=CO[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12,[M+H]+,149939,149941,391.12349,85,20.0,CC1OC(=O)C[C@@H]2C(C(=O)O)=CO[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12,4 +pos,val,843,POS-C005994,CC1OC(OCC2OC(Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O,[M+H]+,412929,412931,741.22366,49,20.0,CC1OC(OCC2OC(Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O,12 +pos,val,844,POS-C006006,CC1OC2(CS1)CN1CCC2CC1,[M+H]+,5822,5824,200.11036,30,45.0,CC1OC2(CS1)CN1CCC2CC1,6 +pos,val,845,POS-C006007,CC1OC2OC3C(OCC(O)C3O)OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CC(O)C(OC7OC(CO)C(O)C(O)C7OC7OC(COC(=O)CC(C)(O)CC(=O)OC1C(OC1OCC(O)C(O)C1O)C2O)C(O)C(O)C7O)C(C)(CO)C6CCC5(C)C3(C)CC4O,[M+H]+,428345,428347,1365.63213,4,60.0,CC1OC2OC3C(OCC(O)C3O)OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CC(O)C(OC7OC(CO)C(O)C(O)C7OC7OC(COC(=O)CC(C)(O)CC(=O)OC1C(OC1OCC(O)C(O)C1O)C2O)C(O)C(O)C7O)C(C)(CO)C6CCC5(C)C3(C)CC4O,4 +pos,val,846,POS-C006013,CC1OCCC1C(=O)Nc1ncc(-c2ccc(F)cc2)s1,[M+H]+,456998,457000,307.0911,32,60.0,CC1OCCC1C(=O)Nc1ncc(-c2ccc(F)cc2)s1,7 +pos,val,847,POS-C006021,CC1Oc2ccccc2N(CC(=O)NC2CCN(c3nccs3)CC2)C1=O,[M+H]+,260312,260314,387.14854,60,20.0,CC1Oc2ccccc2N(CC(=O)NC2CCN(c3nccs3)CC2)C1=O,4 +pos,val,848,POS-C006023,CC1Oc2ccccc2OC1C(=O)N1CCC(OCC#CCN2CCN(C)CC2)CC1,[M+H]+,371853,371855,428.25438,19,60.0,CC1Oc2ccccc2OC1C(=O)N1CCC(OCC#CCN2CCN(C)CC2)CC1,7 +pos,val,849,POS-C006025,CC1Oc2ccccc2OC1C(=O)Nc1ccc(-c2ccc(N3CCCCC3)nn2)cc1,[M+H]+,377431,377433,431.20777,34,20.0,CC1Oc2ccccc2OC1C(=O)Nc1ccc(-c2ccc(N3CCCCC3)nn2)cc1,5 +pos,val,850,POS-C006030,CC1c2cc3c(cc2C2(CCCC2)CN1C(=O)Nc1ccc(F)c(C(N)=O)c1)OCCO3,[M+H]+,549111,549113,440.19801,9,30.0,CC1c2cc3c(cc2C2(CCCC2)CN1C(=O)Nc1cc(C(N)=O)c(F)cc1)OCCO3,7 +pos,val,851,POS-C006033,CC1c2ccsc2CCN1c1ccc(C#N)cn1,[M+H]+,453719,453721,256.09029,35,30.0,CC1c2c(CCN1c1ncc(C#N)cc1)scc2,7 +pos,val,852,POS-C006037,CC=C1CN2C3CC45c6ccccc6NC4(O3)C2CC1C5C(=O)OC,[M+H]+,483380,483382,339.17032,136,20.0,CC=C1CN2C3CC45c6ccccc6NC4(O3)C2CC1C5C(=O)OC,7 +pos,val,853,POS-C006043,CCC(=O)N(CCN(C(=O)CC)c1ccccc1)c1ccccc1,[M+H]+,292365,292367,325.19105,12,60.0,CCC(=O)N(CCN(C(=O)CC)c1ccccc1)c1ccccc1,15 +pos,val,854,POS-C006054,CCC(=O)N1CCCCC1C(=O)O,[M+H]+,442997,442999,186.11247,21,15.0,CCC(=O)N1CCCCC1C(=O)O,7 +pos,val,855,POS-C006064,CCC(=O)N1CCN(c2cc(N3CCOCC3)cnn2)CC1,[M+H]+,112956,112958,306.19245,51,20.0,CCC(=O)N1CCN(c2cc(N3CCOCC3)cnn2)CC1,7 +pos,val,856,POS-C006068,CCC(=O)N1CCOc2c(cc(-c3cc(OC)cc(OC)c3)cc2C(=O)N[C@H]2CCCN(C)C2)C1,[M+H]+,395601,395603,482.26495,26,20.0,CCC(=O)N1CCOc2c(cc(-c3cc(OC)cc(OC)c3)cc2C(=O)N[C@H]2CCCN(C)C2)C1,7 +pos,val,857,POS-C006070,CCC(=O)N1CC[C@H](Nc2ncnc3c2CN(c2cnc(OC)c(C(F)(F)F)c2)CC3)C1,[M+H]+,319613,319615,451.20639,37,45.0,CCC(=O)N1CC[C@H](Nc2ncnc3c2CN(c2cc(C(F)(F)F)c(OC)nc2)CC3)C1,7 +pos,val,858,POS-C006074,CCC(=O)N1CCc2cc(N3CC(C(=O)N4CCN(c5ccccn5)CC4)CC3=O)ccc21,[M+H]+,379649,379651,448.23432,14,30.0,CCC(=O)N1CCc2cc(N3CC(C(=O)N4CCN(c5ccccn5)CC4)CC3=O)ccc21,7 +pos,val,859,POS-C006076,CCC(=O)N1CCc2sc(S(=O)(=O)N3CCN(c4cc(C)ccc4C)CC3)cc2C1,[M+H]+,344359,344361,448.17231,10,60.0,CCC(=O)N1CCc2sc(S(=O)(=O)N3CCN(c4cc(C)ccc4C)CC3)cc2C1,7 +pos,val,860,POS-C006077,CCC(=O)N1C[C@H]2OC(=O)N(C3CCN(CC(=O)N(C)C4CC4)CC3)[C@H]2C1,[M+H]+,272377,272379,379.23398,32,60.0,CCC(=O)N1C[C@H]2OC(=O)N(C3CCN(CC(=O)N(C)C4CC4)CC3)[C@H]2C1,4 +pos,val,861,POS-C006088,CCC(=O)NCCC1CCc2ccc3c(c21)CCO3,[M+H]+,520409,520411,260.1645,12,20.0,CCC(=O)NCCC1CCc2ccc3c(c21)CCO3,4 +pos,val,862,POS-C006112,CCC(=O)Nc1ccc(C(=O)NNC(=O)C2CCCCC2)cc1,[M+H]+,190240,190242,318.18122,57,20.0,CCC(=O)Nc1ccc(C(=O)NNC(=O)C2CCCCC2)cc1,4 +pos,val,863,POS-C006119,CCC(=O)Nc1ccc(OC(=O)c2ccccc2Br)cc1,[M+H]+,515763,515765,348.02298,30,20.0,CCC(=O)Nc1ccc(OC(=O)c2ccccc2Br)cc1,4 +pos,val,864,POS-C006126,CCC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc2Cl)c1,[M+H]+,379403,379405,497.20624,150,20.0,CCC(=O)Nc1cc(Oc2nc(Nc3c(OC)cc(N4CCN(C)CC4)cc3)ncc2Cl)ccc1,4 +pos,val,865,POS-C006131,CCC(=O)Nc1nnc(SCc2ccc(C(C)(C)C)cc2)s1,[M+H]+,146205,146207,336.11988,18,60.0,CCC(=O)Nc1nnc(SCc2ccc(C(C)(C)C)cc2)s1,4 +pos,val,866,POS-C006135,CCC(=O)OCc1cnc(C)c2oc(=O)c(C(=O)Nc3ccccc3OC)cc12,[M+H]+,308854,308856,397.13941,17,20.0,CCC(=O)OCc1c2cc(C(=O)Nc3ccccc3OC)c(=O)oc2c(C)nc1,4 +pos,val,867,POS-C006136,CCC(=O)O[C@@H](O[P@](=O)(CCCCc1ccccc1)CC(=O)N1C[C@H](C2CCCCC2)C[C@H]1C(=O)O)C(C)C,[M+H]+,407274,407276,564.30847,4,20.0,CCC(=O)O[C@@H](O[P@](=O)(CCCCc1ccccc1)CC(=O)N1C[C@H](C2CCCCC2)C[C@H]1C(=O)O)C(C)C,12 +pos,val,868,POS-C006137,CCC(=O)O[C@@H]1CC(=O)O[C@H](C)C/C=C/C=C/[C@H](O)[C@H](C)C[C@H](CC=O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@H]1OC,[M+H]+,420325,420327,814.45835,19,20.0,CCC(=O)O[C@@H]1CC(=O)O[C@H](C)C/C=C/C=C/[C@H](O)[C@H](C)C[C@H](CC=O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@H]1OC,11 +pos,val,869,POS-C006138,CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,[M+H]+,346252,346254,345.24242,7,60.0,CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,4 +pos,val,870,POS-C006143,CCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,[M+H]+,549823,549825,401.23225,64,15.0,CCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,9 +pos,val,871,POS-C006144,CCC(=O)O[C@]1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1,[M+H]+,349277,349279,405.1445,19,45.0,CCC(=O)O[C@]1(CC)C(=O)OCc2c1cc1-c3nc4ccccc4cc3Cn1c2=O,4 +pos,val,872,POS-C006155,CCC(C(=O)N1CC(n2cc(-c3ccccc3)nn2)C1)c1ccccc1,[M+H]+,313538,313540,347.18664,61,20.0,CCC(C(=O)N1CC(n2cc(-c3ccccc3)nn2)C1)c1ccccc1,7 +pos,val,873,POS-C006162,CCC(C(=O)N1CCN(c2cccc(Cl)c2)CC1)c1ccccc1,[M+H]+,288720,288722,343.15717,71,20.0,CCC(C(=O)N1CCN(c2cccc(Cl)c2)CC1)c1ccccc1,7 +pos,val,874,POS-C006170,CCC(C(=O)NC1CCCC(OC(=O)Nc2ccc(F)cc2)C1)c1ccccc1,[M+H]+,356747,356749,399.20785,35,20.0,CCC(C(=O)NC1CCCC(OC(=O)Nc2ccc(F)cc2)C1)c1ccccc1,4 +pos,val,875,POS-C006174,CCC(C(=O)NCC(O)c1ccc(-c2ccco2)cc1)c1ccccc1,[M+H]+,490214,490216,350.17507,23,30.0,CCC(C(=O)NCC(O)c1ccc(-c2ccco2)cc1)c1ccccc1,4 +pos,val,876,POS-C006184,CCC(C(=O)NCCc1nc2c(c(C(F)(F)F)n1)CCCC2)c1ccccc1,[M+H]+,317060,317062,392.19442,33,30.0,CCC(C(=O)NCCc1nc2c(CCCC2)c(C(F)(F)F)n1)c1ccccc1,7 +pos,val,877,POS-C006186,CCC(C(=O)NCCn1ccc(-c2cnccn2)n1)c1ccccc1,[M+H]+,257065,257067,336.18189,23,60.0,CCC(C(=O)NCCn1ccc(-c2cnccn2)n1)c1ccccc1,4 +pos,val,878,POS-C006201,CCC(C(=O)Nc1c(C)nc2ccc(C)cn2c1=O)c1ccccc1,[M+H]+,284922,284924,336.17065,19,20.0,CCC(C(=O)Nc1c(C)nc2ccc(C)cn2c1=O)c1ccccc1,7 +pos,val,879,POS-C006207,CCC(C(=O)Nc1cccc(-c2cn3c(n2)SCC3)c1)c1ccccc1,[M+H]+,311510,311512,364.14781,4,20.0,CCC(C(=O)Nc1cccc(-c2cn3c(n2)SCC3)c1)c1ccccc1,5 +pos,val,880,POS-C006215,CCC(C(=O)Nc1nnc2n1CCCS2)c1ccccc1,[M+H]+,101243,101245,303.12741,74,20.0,CCC(C(=O)Nc1nnc2n1CCCS2)c1ccccc1,7 +pos,val,881,POS-C006218,CCC(C(=O)O)N(C)C(=O)Cc1csc(C)n1,[M+H]+,17420,17422,257.09544,46,60.0,CCC(C(=O)O)N(C)C(=O)Cc1csc(C)n1,4 +pos,val,882,POS-C006221,CCC(C(=O)O)N1CCCC1=O,[M+H]+,501755,501757,172.09682,74,20.0,CCC(C(=O)O)N1CCCC1=O,7 +pos,val,883,POS-C006224,CCC(C(=O)O)n1cc(C)cn1,[M+H]+,558589,558591,169.09715,31,20.0,CCC(C(=O)O)n1cc(C)cn1,7 +pos,val,884,POS-C006228,CCC(C(=O)O)n1nc(C(F)(F)F)c2c1CCC2,[M+H]+,447940,447942,263.10019,72,60.0,CCC(C(=O)O)n1nc(C(F)(F)F)c2c1CCC2,7 +pos,val,885,POS-C006229,CCC(C(=O)O)n1nc(C(F)(F)F)cc1C,[M+H]+,439984,439986,237.08454,12,20.0,CCC(C(=O)O)n1nc(C(F)(F)F)cc1C,4 +pos,val,886,POS-C006244,CCC(C)(C)C1CCc2sc3ncnc(N4CCN(C)CC4)c3c2C1,[M+H]+,301173,301175,359.22639,33,45.0,CCC(C)(C)C1CCc2c(C1)c1c(N3CCN(C)CC3)ncnc1s2,4 +pos,val,887,POS-C006246,CCC(C)(C)N=C(N)NC#N,[M+H]+,431984,431986,155.12912,14,60.0,CCC(C)(C)N=C(N)NC#N,3 +pos,val,888,POS-C006247,CCC(C)(C)N=C(NC#N)Nc1cccnc1,[M+H]+,506149,506151,232.15567,24,20.0,CCC(C)(C)N=C(NC#N)Nc1cnccc1,4 +pos,val,889,POS-C006248,CCC(C)(C)NS(=O)(=O)c1cc(-c2nc(C)c(C(=O)N3CCCC3)s2)cs1,[M+H]+,233382,233384,428.11308,12,60.0,CCC(C)(C)NS(=O)(=O)c1cc(-c2nc(C)c(C(=O)N3CCCC3)s2)cs1,6 +pos,val,890,POS-C006249,CCC(C)(C)OCC(O)CN1C(C)(C)CC(O)CC1(C)C,[M+H]+,471748,471750,302.26897,71,20.0,CCC(C)(C)OCC(O)CN1C(C)(C)CC(O)CC1(C)C,4 +pos,val,891,POS-C006254,CCC(C)(NC(=O)C(CCC(N)=O)NC(=O)C1CC(O)CN1C(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(Cc1ccccc1)NC(C)=O)C(C)C)C(=O)N1CC(O)CC1C(=O)NC(C)(C)C(=O)NC(CO)Cc1ccccc1,[M+H]+,501067,501069,1573.89884,3,60.0,CCC(C)(NC(=O)C(CCC(N)=O)NC(=O)C1CC(O)CN1C(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(Cc1ccccc1)NC(C)=O)C(C)C)C(=O)N1CC(O)CC1C(=O)NC(C)(C)C(=O)NC(CO)Cc1ccccc1,1 +pos,val,892,POS-C006260,CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(O)C(=O)C2=CN1CCO,[M+H]+,321368,321370,392.16231,14,20.0,CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(O)C(=O)C2=CN1CCO,4 +pos,val,893,POS-C006267,CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2=CN1C(CCCN=C(N)N)C(=O)O,[M+H]+,395542,395544,547.23179,12,60.0,CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2=CN1C(CCCN=C(N)N)C(=O)O,7 +pos,val,894,POS-C006272,CCC(C)/C=C(C)/C=C/C1=CC2=CC(=O)C3(C)OC(C)(O)C(C(=O)OC)C3C2=CO1,[M+H]+,370825,370827,415.21151,127,60.0,CCC(C)/C=C(C)/C=C/C1=CC2=CC(=O)C3(C)OC(C)(O)C(C(=O)OC)C3C2=CO1,7 +pos,val,895,POS-C006274,CCC(C)C(=O)N1CCCC(C(=O)NCc2ccnc(C#N)c2)C1,[M+H]+,476441,476443,329.1972,33,20.0,CCC(C)C(=O)N1CCCC(C(=O)NCc2cc(C#N)ncc2)C1,4 +pos,val,896,POS-C006292,CCC(C)C(O)C(=O)N1CCCC(Nc2ccccc2)C1,[M+H]+,195531,195533,291.2067,10,30.0,CCC(C)C(O)C(=O)N1CCCC(Nc2ccccc2)C1,7 +pos,val,897,POS-C006308,CCC(C)C1NC(=O)C2CCCN2C1=O,[M+H]+,18445,18447,211.1441,10,30.0,CCC(C)C1NC(=O)C2CCCN2C1=O,4 +pos,val,898,POS-C006317,CCC(C)Cc1nc(CC(=O)NCc2ccccc2F)no1,[M+H]+,141925,141927,306.16123,21,30.0,CCC(C)Cc1nc(CC(=O)NCc2ccccc2F)no1,7 +pos,val,899,POS-C006328,CCC(C)NC(=O)C1CCNCC1,[M+H]+,6039,6041,185.16484,66,20.0,CCC(C)NC(=O)C1CCNCC1,7 +pos,val,900,POS-C006332,CCC(C)NC(=O)CSc1nc2cc(OC)c(OC)cc2c2nc(-c3ccccc3)nn12,[M+H]+,355270,355272,452.17509,6,20.0,CCC(C)NC(=O)CSc1nc2cc(OC)c(OC)cc2c2nc(-c3ccccc3)nn12,4 +pos,val,901,POS-C006341,CCC(C)NC(=O)c1ccc(-c2ccc(N3CCSCC3)nc2)cc1,[M+H]+,295307,295309,356.17911,64,20.0,CCC(C)NC(=O)c1ccc(-c2ccc(N3CCSCC3)nc2)cc1,4 +pos,val,902,POS-C006347,CCC(C)NCc1cc(Cl)c(OCc2cccs2)c(OC)c1,[M+H]+,525892,525894,340.11325,37,20.0,CCC(C)NCc1cc(Cl)c(OCc2cccs2)c(OC)c1,7 +pos,val,903,POS-C006358,CCC(C)SSc1ncc[nH]1,[M+H]+,431754,431756,189.05147,21,30.0,CCC(C)SSc1ncc[nH]1,4 +pos,val,904,POS-C006382,CCC(C)c1ccccc1OCC(O)CSc1ccccn1,[M+H]+,229712,229714,318.15223,83,60.0,CCC(C)c1ccccc1OCC(O)CSc1ccccn1,12 +pos,val,905,POS-C006383,CCC(C)n1[nH]c(=O)c2c1NC(=O)CSC2c1ccc(Cl)cc1Cl,[M+H]+,129366,129368,386.04913,77,20.0,CCC(C)n1[nH]c(=O)c2c1NC(=O)CSC2c1c(Cl)cc(Cl)cc1,4 +pos,val,906,POS-C006389,CCC(C)n1nc(C(=O)O)cc1C,[M+H]+,442471,442473,183.1128,16,20.0,CCC(C)n1nc(C(=O)O)cc1C,6 +pos,val,907,POS-C006392,CCC(C)n1nc(NC(=O)c2cc(Br)cn2C)cc1C,[M+H]+,72895,72897,339.0815,27,30.0,CCC(C)n1nc(NC(=O)c2cc(Br)cn2C)cc1C,7 +pos,val,908,POS-C006396,CCC(C)n1ncc(NC(=O)N2CCC(F)(F)C2)c1C1CC1,[M+H]+,460186,460188,313.18344,13,20.0,CCC(C)n1ncc(NC(=O)N2CCC(F)(F)C2)c1C1CC1,7 +pos,val,909,POS-C006401,CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(O)cc4)CC3)cc2)c1=O,[M+H]+,342417,342419,394.22375,52,45.0,CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(O)cc4)CC3)cc2)c1=O,7 +pos,val,910,POS-C006410,CCC(CC)(C1=N[C@H]2c3ccccc3C[C@H]2O1)C1=N[C@H]2c3ccccc3C[C@H]2O1,[M+H]+,494952,494954,387.2067,24,60.0,CCC(CC)(C1=N[C@H]2c3ccccc3C[C@H]2O1)C1=N[C@H]2c3ccccc3C[C@H]2O1,7 +pos,val,911,POS-C006413,CCC(CC)(CNC(=O)c1nc2ncccn2n1)C(=O)O,[M+H]+,508154,508156,292.14042,33,20.0,CCC(CC)(CNC(=O)c1nn2cccnc2n1)C(=O)O,4 +pos,val,912,POS-C006415,CCC(CC)(CO)CNc1ncccc1C(=O)N1CCc2ccccc21,[M+H]+,322824,322826,354.2176,9,30.0,CCC(CC)(CO)CNc1c(C(=O)N2CCc3ccccc32)cccn1,7 +pos,val,913,POS-C006425,CCC(CC)C(=O)N1CCN(c2nccn2-c2ccc(C)cc2)CC1,[M+H]+,299150,299152,341.23359,21,45.0,CCC(CC)C(=O)N1CCN(c2nccn2-c2ccc(C)cc2)CC1,15 +pos,val,914,POS-C006438,CCC(CC)CC1(C(=O)Nc2ccccc2SC(=O)C(C)C)CCCCC1,[M+H]+,360964,360966,390.24613,39,20.0,CCC(CC)CC1(C(=O)Nc2ccccc2SC(=O)C(C)C)CCCCC1,4 +pos,val,915,POS-C006444,CCC(CC)Nc1cc(C)nc(Oc2c(C)cc(C)cc2C)c1C,[M+H]+,325729,325731,327.24309,24,20.0,CCC(CC)Nc1c(C)c(Oc2c(C)cc(C)cc2C)nc(C)c1,3 +pos,val,916,POS-C006448,CCC(CC)[C@H](NC(C)=O)[C@@H]1[C@H](O)[C@@H](C(=O)O)C[C@H]1N=C(N)N,[M+H]+,115266,115268,329.21833,33,20.0,CCC(CC)[C@H](NC(C)=O)[C@@H]1[C@H](O)[C@@H](C(=O)O)C[C@H]1N=C(N)N,15 +pos,val,917,POS-C006449,CCC(CC)c1cc(C)nc2c(I)c(C)nn12,[M+H]+,48696,48698,344.06182,19,45.0,CCC(CC)c1cc(C)nc2c(I)c(C)nn12,7 +pos,val,918,POS-C006453,CCC(CC)n1ccc(C(=O)N[C@H]2c3ccccc3C[C@H]2O)n1,[M+H]+,227353,227355,314.1863,33,60.0,CCC(CC)n1ccc(C(=O)N[C@H]2c3ccccc3C[C@H]2O)n1,4 +pos,val,919,POS-C006462,CCC(CC)n1ncc(C(=O)N2CCNC(=O)C2)c1C,[M+H]+,78069,78071,279.18155,55,20.0,CCC(CC)n1ncc(C(=O)N2CCNC(=O)C2)c1C,4 +pos,val,920,POS-C006467,CCC(CN1CCOCC1)Nc1nc(-c2ccc(OC)cc2)nc2ccccc12,[M+H]+,357875,357877,393.2285,31,60.0,CCC(CN1CCOCC1)Nc1nc(-c2ccc(OC)cc2)nc2ccccc12,7 +pos,val,921,POS-C006471,CCC(CNS(=O)(=O)c1c(C)nn(C)c1C)(OC)c1ccccc1,[M+H]+,471205,471207,352.16894,16,20.0,CCC(CNS(=O)(=O)c1c(C)nn(C)c1C)(OC)c1ccccc1,7 +pos,val,922,POS-C006475,CCC(CO)N1CCN(C(=O)c2cc(NC(C)=O)ccc2F)CC1,[M+H]+,192325,192327,338.18745,17,60.0,CCC(CO)N1CCN(C(=O)c2c(F)ccc(NC(C)=O)c2)CC1,7 +pos,val,923,POS-C006480,CCC(CO)NS(=O)(=O)c1cc(-c2nnc3c4ccccc4c(C)nn23)ccc1C,[M+H]+,316169,316171,426.15944,29,20.0,CCC(CO)NS(=O)(=O)c1c(C)ccc(-c2nnc3c4ccccc4c(C)nn23)c1,5 +pos,val,924,POS-C006483,CCC(CS(=O)(=O)c1ccccc1)NC(=O)c1cnn(-c2ccc(=O)[nH]n2)c1C,[M+H]+,257470,257472,416.1387,53,60.0,CCC(CS(=O)(=O)c1ccccc1)NC(=O)c1c(C)n(-c2n[nH]c(=O)cc2)nc1,4 +pos,val,925,POS-C006496,CCC(NC(=O)C1CCCNC1)c1ccc2c(c1)OCCO2,[M+H]+,192503,192505,305.18597,14,60.0,CCC(NC(=O)C1CCCNC1)c1cc2c(cc1)OCCO2,7 +pos,val,926,POS-C006497,CCC(NC(=O)C1CCN(C(=O)N(C)C)CC1)(C(=O)O)c1ccc(Cl)cc1,[M+H]+,268142,268144,396.16846,67,20.0,CCC(NC(=O)C1CCN(C(=O)N(C)C)CC1)(C(=O)O)c1ccc(Cl)cc1,4 +pos,val,927,POS-C006498,CCC(NC(=O)C1CCNCC1(F)F)C(=O)OC,[M+H]+,18410,18412,265.13583,90,60.0,CCC(NC(=O)C1CCNCC1(F)F)C(=O)OC,7 +pos,val,928,POS-C006501,CCC(NC(=O)CCC1CCNC1)c1ncc(-c2ccccc2)[nH]1,[M+H]+,268811,268813,327.21794,43,60.0,CCC(NC(=O)CCC1CCNC1)c1ncc(-c2ccccc2)[nH]1,4 +pos,val,929,POS-C006505,CCC(NC(=O)Cc1cncnc1)C1CCCCC1,[M+H]+,112193,112195,262.19139,34,45.0,CCC(NC(=O)Cc1cncnc1)C1CCCCC1,7 +pos,val,930,POS-C006506,CCC(NC(=O)N1C2CCC1C(CO)C2)c1ccc(Cl)cc1,[M+H]+,526106,526108,323.15208,40,60.0,CCC(NC(=O)N1C2CCC1C(CO)C2)c1ccc(Cl)cc1,7 +pos,val,931,POS-C006518,CCC(NC(=O)c1ccccc1NC(=O)c1ccccc1)C(=O)O,[M+H]+,210825,210827,327.13393,20,20.0,CCC(NC(=O)c1ccccc1NC(=O)c1ccccc1)C(=O)O,4 +pos,val,932,POS-C006519,CCC(NC(=O)c1ccnc(C)n1)(C(=O)O)c1ccc(Cl)cc1,[M+H]+,125703,125705,334.09529,27,30.0,CCC(NC(=O)c1nc(C)ncc1)(C(=O)O)c1ccc(Cl)cc1,9 +pos,val,933,POS-C006522,CCC(NC(=O)c1nnn(-c2ccccc2OC)c1-c1ccccn1)c1cccs1,[M+H]+,333050,333052,420.14887,28,20.0,CCC(NC(=O)c1nnn(-c2ccccc2OC)c1-c1ccccn1)c1cccs1,7 +pos,val,934,POS-C006523,CCC(NC(=O)c1nnn(Cc2ccccc2)c1-n1cccc1)c1cccs1,[M+H]+,311797,311799,392.15396,44,20.0,CCC(NC(=O)c1nnn(Cc2ccccc2)c1-n1cccc1)c1cccs1,4 +pos,val,935,POS-C006531,CCC(O)CC1CCC(C(C)C(=O)OC(C)CC2CCC(C(C)C(=O)OC(C)CC3CCC(C(C)C(=O)OC(C)CC4CCC(C(C)C(=O)O)O4)O3)O2)O1,[M+H]+,555983,555985,769.47327,58,20.0,CCC(O)CC1CCC(C(C)C(=O)OC(C)CC2CCC(C(C)C(=O)OC(C)CC3CCC(C(C)C(=O)OC(C)CC4CCC(C(C)C(=O)O)O4)O3)O2)O1,4 +pos,val,936,POS-C006534,CCC(O)c1nc2ccccc2n1CC(=O)N1CCOCC1,[M+H]+,145644,145646,304.16557,8,20.0,CCC(O)c1nc2ccccc2n1CC(=O)N1CCOCC1,7 +pos,val,937,POS-C006539,CCC(Oc1ccc(F)cc1)C(=O)Nc1nc2c(s1)CCCC2,[M+H]+,468597,468599,335.1224,8,30.0,CCC(Oc1ccc(F)cc1)C(=O)Nc1nc2c(s1)CCCC2,7 +pos,val,938,POS-C006540,CCC(Oc1ccc2c(C)cc(=O)oc2c1)C(=O)c1ccccc1,[M+H]+,278796,278798,323.12779,21,60.0,CCC(Oc1ccc2c(C)cc(=O)oc2c1)C(=O)c1ccccc1,7 +pos,val,939,POS-C006550,CCC(Sc1ccc2nnc(-c3cccc(F)c3)n2n1)C(=O)OC,[M+H]+,123719,123721,347.09725,36,30.0,CCC(Sc1ccc2nnc(-c3cccc(F)c3)n2n1)C(=O)OC,7 +pos,val,940,POS-C006561,CCC(Sc1ncnc2c1nnn2-c1ccc(OC)cc1)C(=O)OC,[M+H]+,462283,462285,360.11249,53,30.0,CCC(Sc1c2nnn(-c3ccc(OC)cc3)c2ncn1)C(=O)OC,4 +pos,val,941,POS-C006562,CCC(Sc1nnc2c(n1)[nH]c1ccccc12)C(=O)N1c2ccccc2Sc2ccccc21,[M+H]+,373477,373479,470.11038,11,15.0,CCC(Sc1nnc2c(n1)[nH]c1ccccc12)C(=O)N1c2ccccc2Sc2ccccc21,4 +pos,val,942,POS-C006568,CCC/C=C1\OC(=O)C2=C1CC[C@H]1[C@H]3C=C4C(=O)O/C(=C\CCC)[C@@]4(CC3)[C@@H]21,[M+H]+,369214,369216,381.20603,45,20.0,CCC/C=C1\OC(=O)C2=C1CC[C@H]1[C@H]3C=C4C(=O)O/C(=C\CCC)[C@@]4(CC3)[C@@H]21,4 +pos,val,943,POS-C006576,CCC1(C)CN(C(=O)NC[C@@H]2CC(=O)N(CCOC)[C@H]2c2cnn(C)c2C)C1,[M+H]+,302148,302150,392.26562,12,15.0,CCC1(C)CN(C(=O)NC[C@@H]2CC(=O)N(CCOC)[C@H]2c2c(C)n(C)nc2)C1,7 +pos,val,944,POS-C006579,CCC1(C)COCCN1C(=O)c1cc(=O)[nH]c2ccc(F)cc12,[M+H]+,174748,174750,319.14525,17,20.0,CCC1(C)COCCN1C(=O)c1cc(=O)[nH]c2c1cc(F)cc2,7 +pos,val,945,POS-C006582,CCC1(C)COCCN1C(=O)c1ccc(-n2cnnc2)cc1,[M+H]+,519352,519354,301.1659,81,20.0,CCC1(C)COCCN1C(=O)c1ccc(-n2cnnc2)cc1,5 +pos,val,946,POS-C006583,CCC1(C)COCCN1C(=O)c1ccnc(C2CC2)n1,[M+H]+,108313,108315,276.17065,28,20.0,CCC1(C)COCCN1C(=O)c1nc(C2CC2)ncc1,7 +pos,val,947,POS-C006595,CCC1(CC)NC(=O)N(CC(=O)N2CCc3ccc(O)cc3C2)C1=O,[M+H]+,531063,531065,346.17613,14,20.0,CCC1(CC)NC(=O)N(CC(=O)N2CCc3c(cc(O)cc3)C2)C1=O,4 +pos,val,948,POS-C006596,CCC1(CC)NC(=O)N(CC(=O)NCc2ccnc(-n3ccnc3)c2)C1=O,[M+H]+,226430,226432,371.18261,129,20.0,CCC1(CC)NC(=O)N(CC(=O)NCc2cc(-n3ccnc3)ncc2)C1=O,5 +pos,val,949,POS-C006601,CCC1(CNC(=O)Cc2nc(C(F)(F)F)cs2)CCC1,[M+H]+,46660,46662,307.10864,18,60.0,CCC1(CNC(=O)Cc2nc(C(F)(F)F)cs2)CCC1,7 +pos,val,950,POS-C006602,CCC1(CNC(=O)c2cnc3c(c2)NC(=O)CS3)CCC1,[M+H]+,102792,102794,306.12707,64,20.0,CCC1(CNC(=O)c2cc3c(nc2)SCC(=O)N3)CCC1,7 +pos,val,951,POS-C006609,CCC1(CO)CCN(C(=O)c2cncc(-c3ccccc3)c2)CC1,[M+H]+,292219,292221,325.19105,17,60.0,CCC1(CO)CCN(C(=O)c2cncc(-c3ccccc3)c2)CC1,7 +pos,val,952,POS-C006612,CCC1(NC(=O)Cn2c(C)cc(O)cc2=O)CCOCC1,[M+H]+,110515,110517,295.16523,33,60.0,CCC1(NC(=O)Cn2c(C)cc(O)cc2=O)CCOCC1,4 +pos,val,953,POS-C006615,CCC1(O)CCN(C(=O)NCc2cccc(Cl)c2)C1,[M+H]+,510676,510678,283.12078,52,20.0,CCC1(O)CCN(C(=O)NCc2cc(Cl)ccc2)C1,4 +pos,val,954,POS-C006617,CCC1(O)CCN(C(=O)Nc2ccc(N3CCCCC3)nc2)C1,[M+H]+,195848,195850,319.21285,17,30.0,CCC1(O)CCN(C(=O)Nc2cnc(N3CCCCC3)cc2)C1,7 +pos,val,955,POS-C006623,CCC1(S(=O)(=O)NC(=O)c2ccc(C)s2)CC1,[M+H]+,16964,16966,274.05661,44,20.0,CCC1(S(=O)(=O)NC(=O)c2ccc(C)s2)CC1,4 +pos,val,956,POS-C006636,CCC1=C[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@](C(=O)OC)(C2)[C@@H]13,[M+H]+,317641,317643,337.19105,103,20.0,CCC1=C[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@](C(=O)OC)(C2)[C@@H]13,4 +pos,val,957,POS-C006642,CCC1=Nc2ccccc2N=C(NC(=O)C2CC2)C1c1ccc(OC)c(OC)c1,[M+H]+,354849,354851,392.19687,55,60.0,CCC1=Nc2ccccc2N=C(NC(=O)C2CC2)C1c1cc(OC)c(OC)cc1,4 +pos,val,958,POS-C006644,CCC1C(=O)NCCN1C(=O)c1ccc(-c2ccccc2)cc1,[M+H]+,252364,252366,309.15975,73,20.0,CCC1C(=O)NCCN1C(=O)c1ccc(-c2ccccc2)cc1,7 +pos,val,959,POS-C006645,CCC1C(=O)NCCN1C(=O)c1ccc(Br)o1,[M+H]+,504326,504328,301.01823,38,20.0,CCC1C(=O)NCCN1C(=O)c1ccc(Br)o1,9 +pos,val,960,POS-C006647,CCC1C(=O)NCCN1CC(=O)Nc1cccc(F)c1,[M+H]+,454719,454721,280.14558,40,20.0,CCC1C(=O)NCCN1CC(=O)Nc1cc(F)ccc1,4 +pos,val,961,POS-C006649,CCC1C(C(=O)O)CCN1S(=O)(=O)C1CN(C(=O)C2CCCC2)C1,[M+H]+,154200,154202,359.16352,32,60.0,CCC1C(C(=O)O)CCN1S(=O)(=O)C1CN(C(=O)C2CCCC2)C1,4 +pos,val,962,POS-C006650,CCC1C(C(=O)O)CCN1S(=O)(=O)c1c(C)ccc2cccnc12,[M+H]+,180403,180405,349.12165,26,60.0,CCC1C(C(=O)O)CCN1S(=O)(=O)c1c2ncccc2ccc1C,7 +pos,val,963,POS-C006654,CCC1CC(C(=O)Nc2c[nH]c(C(N)=O)c2)CCO1,[M+H]+,50210,50212,266.14992,41,60.0,CCC1CC(C(=O)Nc2c[nH]c(C(N)=O)c2)CCO1,4 +pos,val,964,POS-C006664,CCC1CCCCN1C(=O)Cc1csc(NC(=O)C2CC2)n1,[M+H]+,150610,150612,322.15837,40,20.0,CCC1CCCCN1C(=O)Cc1csc(NC(=O)C2CC2)n1,12 +pos,val,965,POS-C006665,CCC1CCCCN1CCCNC(=O)c1ccc2c(=O)n(Cc3ccc(OC)cc3)c(=O)[nH]c2c1,[M+H]+,395338,395340,479.26528,4,20.0,CCC1CCCCN1CCCNC(=O)c1cc2c(cc1)c(=O)n(Cc1ccc(OC)cc1)c(=O)[nH]2,7 +pos,val,966,POS-C006666,CCC1CCCCN1S(=O)(=O)c1ccc2ccccc2c1,[M+H]+,185352,185354,304.13658,20,30.0,CCC1CCCCN1S(=O)(=O)c1ccc2ccccc2c1,4 +pos,val,967,POS-C006673,CCC1CCc2c(sc3ncnc(N4CCC(C)CC4)c23)C1,[M+H]+,233460,233462,316.18419,14,20.0,CCC1CCc2c(sc3ncnc(N4CCC(C)CC4)c23)C1,4 +pos,val,968,POS-C006675,CCC1CCc2nc(NC(=O)CN(C)S(C)(=O)=O)sc2C1,[M+H]+,52080,52082,332.10971,22,60.0,CCC1CCc2c(C1)sc(NC(=O)CN(C)S(C)(=O)=O)n2,7 +pos,val,969,POS-C006685,CCC1CN(C)c2ccccc2CN1CC(=O)O,[M+H]+,455162,455164,249.15975,33,20.0,CCC1CN(C)c2ccccc2CN1CC(=O)O,7 +pos,val,970,POS-C006689,CCC1CN(c2ccccc2)CCN1C(=O)Cc1c[nH]c2ncccc12,[M+H]+,318096,318098,349.20229,38,60.0,CCC1CN(c2ccccc2)CCN1C(=O)Cc1c[nH]c2c1cccn2,7 +pos,val,971,POS-C006694,CCC1CN2C=NC(N3CCN(C(=O)c4ccc5c(c4)OCO5)CC3)=CC2=N1,[M+H]+,290679,290681,382.18737,92,20.0,CCC1CN2C=NC(N3CCN(C(=O)c4ccc5c(c4)OCO5)CC3)=CC2=N1,4 +pos,val,972,POS-C006709,CCC1Oc2ccc(S(=O)(=O)N3CCC(C(=O)N4CCCC4)CC3)cc2NC1=O,[M+H]+,484666,484668,422.17442,27,30.0,CCC1Oc2ccc(S(=O)(=O)N3CCC(C(=O)N4CCCC4)CC3)cc2NC1=O,4 +pos,val,973,POS-C006719,CCCC(=O)N(Cc1cccc2[nH]ccc12)Cc1cccc2[nH]ccc12,[M+H]+,335872,335874,346.19139,21,60.0,CCCC(=O)N(Cc1cccc2[nH]ccc12)Cc1cccc2[nH]ccc12,9 +pos,val,974,POS-C006726,CCCC(=O)N1CCCC1C(=O)NC1COc2ccccc2C1,[M+H]+,230816,230818,317.18597,15,60.0,CCCC(=O)N1CCCC1C(=O)NC1COc2ccccc2C1,7 +pos,val,975,POS-C006731,CCCC(=O)NC(=S)Nc1ccc(CN2CCOCC2)cc1,[M+H]+,150600,150602,322.15837,15,15.0,CCCC(=O)NC(=S)Nc1ccc(CN2CCOCC2)cc1,7 +pos,val,976,POS-C006734,CCCC(=O)NCC(=O)Nc1c(C)nc(N2CCN(C)CC2)nc1C,[M+H]+,526974,526976,349.23465,6,20.0,CCCC(=O)NCC(=O)Nc1c(C)nc(N2CCN(C)CC2)nc1C,6 +pos,val,977,POS-C006735,CCCC(=O)NCC(=O)Nc1cnc(N2CCOCC2)nc1,[M+H]+,77348,77350,308.17172,13,30.0,CCCC(=O)NCC(=O)Nc1cnc(N2CCOCC2)nc1,7 +pos,val,978,POS-C006753,CCCC(=O)Nc1nc(=O)c2ncn([C@@H]3O[C@@H]4COP(=O)(O)O[C@H]4[C@H]3OC(=O)CCC)c2[nH]1,[M+H]+,232216,232218,486.13844,40,15.0,CCCC(=O)Nc1nc(=O)c2c([nH]1)n([C@@H]1O[C@@H]3COP(=O)(O)O[C@H]3[C@H]1OC(=O)CCC)cn2,3 +pos,val,979,POS-C006769,CCCC(C)C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O,[M+H]+,470446,470448,302.1863,50,20.0,CCCC(C)C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O,7 +pos,val,980,POS-C006772,CCCC(C)NC(=O)C1CCCN(c2cnc3cc(F)c(F)cc3n2)C1,[M+H]+,263723,263725,363.19909,28,45.0,CCCC(C)NC(=O)C1CCCN(c2nc3cc(F)c(F)cc3nc2)C1,7 +pos,val,981,POS-C006804,CCCC12CN(C(=O)c3ccccc3Cl)CC(C)(CN(C(=O)c3ccccc3Cl)C1)C2=O,[M+H]+,550375,550377,473.13932,17,30.0,CCCC12CN(C(=O)c3ccccc3Cl)CC(C)(CN(C(=O)c3ccccc3Cl)C1)C2=O,4 +pos,val,982,POS-C006805,CCCC1=C(C(=O)OCC)C(c2c(OC)ccc3ccccc23)N2C(=O)CSC2=N1,[M+H]+,353546,353548,425.15295,3,20.0,CCCC1=C(C(=O)OCC)C(c2c(OC)ccc3ccccc23)N2C(=O)CSC2=N1,7 +pos,val,983,POS-C006818,CCCCC(=O)N/N=C(\C)c1cccc(NC(=O)C2CC2)c1,[M+H]+,470430,470432,302.1863,150,20.0,CCCCC(=O)N/N=C(\C)c1cccc(NC(=O)C2CC2)c1,7 +pos,val,984,POS-C006819,CCCCC(=O)N1CC(N2CCc3sccc3C2)C1,[M+H]+,110874,110876,279.15256,21,20.0,CCCCC(=O)N1CC(N2CCc3sccc3C2)C1,9 +pos,val,985,POS-C006824,CCCCC(=O)NC(=O)NC(=O)c1c(C)nn(-c2ccccc2)c1N,[M+H]+,525776,525778,344.17172,24,60.0,CCCCC(=O)NC(=O)NC(=O)c1c(N)n(-c2ccccc2)nc1C,7 +pos,val,986,POS-C006825,CCCCC(=O)NC(=S)Nc1cccc(NC(=O)c2ccco2)c1,[M+H]+,176242,176244,346.12199,14,20.0,CCCCC(=O)NC(=S)Nc1cccc(NC(=O)c2ccco2)c1,7 +pos,val,987,POS-C006833,CCCCC(=O)Nc1ncc(Cc2ccccc2Cl)s1,[M+H]+,95215,95217,309.08229,12,20.0,CCCCC(=O)Nc1ncc(Cc2ccccc2Cl)s1,7 +pos,val,988,POS-C006846,CCCCC(CC)CN1CN(CC(CC)CCCC)CC(C)(N)C1,[M+H]+,327867,327869,340.36862,45,30.0,CCCCC(CC)CN1CN(CC(CC)CCCC)CC(C)(N)C1,4 +pos,val,989,POS-C006850,CCCCC(CC)CNC(=O)c1cc2ccccc2c(=O)o1,[M+H]+,531280,531282,302.17507,23,20.0,CCCCC(CC)CNC(=O)c1cc2ccccc2c(=O)o1,12 +pos,val,990,POS-C006862,CCCCC/C=C/C(CCCCCCC/C=C/C=C/C(=O)NCC(C)C)OO,[M+H]+,373227,373229,394.33157,45,30.0,CCCCC/C=C/C(CCCCCCC/C=C/C=C/C(=O)NCC(C)C)OO,4 +pos,val,991,POS-C006863,CCCCC/C=C/C=C/C(=O)NCC(C)C,[M+H]+,79661,79663,224.20089,13,60.0,CCCCC/C=C/C=C/C(=O)NCC(C)C,4 +pos,val,992,POS-C006867,CCCCC1(CCCC)CN(c2ccccc2)c2cc(SC)c(OCC(=O)N[C@@H](C(=O)N[C@@H](CC)C(=O)O)c3ccc(O)cc3)cc2S(=O)(=O)N1,[M+H]+,417387,417389,741.29863,18,20.0,CCCCC1(CCCC)CN(c2ccccc2)c2cc(SC)c(OCC(=O)N[C@@H](C(=O)N[C@@H](CC)C(=O)O)c3ccc(O)cc3)cc2S(=O)(=O)N1,15 +pos,val,993,POS-C006882,CCCCC1CCN(CCCN2C(=O)COc3cc(F)ccc32)CC1,[M+H]+,299900,299902,349.22858,6,45.0,CCCCC1CCN(CCCN2C(=O)COc3c2ccc(F)c3)CC1,5 +pos,val,994,POS-C006886,CCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCCCCCC(N)=O)[C@@H](C)CC,[M+H]+,397062,397064,505.33845,102,20.0,CCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCCCCCC(N)=O)[C@@H](C)CC,7 +pos,val,995,POS-C006887,CCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)OC,[M+H]+,152016,152018,294.16998,12,60.0,CCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)OC,7 +pos,val,996,POS-C006894,CCCCCC(=O)Oc1ccccc1N1C(=O)C2CCCCC2C1=O,[M+H]+,296105,296107,344.18563,15,60.0,CCCCCC(=O)Oc1ccccc1N1C(=O)C2CCCCC2C1=O,4 +pos,val,997,POS-C006898,CCCCCC(O)CC(O)CC(=O)OC(CCCCC)CC(O)CC(=O)OC(CCCCC)CC(O)CC(=O)OCC(O)C(O)C(O)C(O)CO,[M+H]+,417087,417089,741.4631,41,60.0,CCCCCC(O)CC(O)CC(=O)OC(CCCCC)CC(O)CC(=O)OC(CCCCC)CC(O)CC(=O)OCC(O)C(O)C(O)C(O)CO,4 +pos,val,998,POS-C006908,CCCCCCCC(=O)C(C)NC(=O)CCC(=O)O,[M+H]+,511777,511779,272.18563,32,20.0,CCCCCCCC(=O)C(C)NC(=O)CCC(=O)O,4 +pos,val,999,POS-C006911,CCCCCCCC(=O)OC[C@@H](O)[C@@H](OC)[C@@H]1OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O,[M+H]+,488912,488914,473.26059,74,20.0,CCCCCCCC(=O)OC[C@@H](O)[C@@H](OC)[C@@H]1OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O,5 +pos,val,1000,POS-C006919,CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OCCN,[M+H]+,361438,361440,480.30847,18,60.0,CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OCCN,4 +pos,val,1001,POS-C006921,CCCCCCCCC(=O)NCc1ccc(O)c(OC)c1,[M+H]+,196856,196858,294.20637,18,20.0,CCCCCCCCC(=O)NCc1cc(OC)c(O)cc1,12 +pos,val,1002,POS-C006933,CCCCCCCCCCCC(=O)c1c(O)cc(O)c(C2CC(c3ccc(O)cc3)Oc3cc(O)ccc32)c1O,[M+H]+,413077,413079,549.28468,8,15.0,CCCCCCCCCCCC(=O)c1c(O)cc(O)c(C2CC(c3ccc(O)cc3)Oc3c2ccc(O)c3)c1O,4 +pos,val,1003,POS-C006934,CCCCCCCCCCCCC(=O)NNC(=O)c1c(O)c2ccccc2n(CC)c1=O,[M+H]+,382514,382516,444.28568,17,20.0,CCCCCCCCCCCCC(=O)NNC(=O)c1c(O)c2ccccc2n(CC)c1=O,4 +pos,val,1004,POS-C006935,CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)CO,[M+H]+,238479,238481,300.2897,34,15.0,CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)CO,9 +pos,val,1005,POS-C006937,CCCCCCCCCCCCCC(=O)N[C@H](COC(=O)CN(C)C)[C@H](OC(=O)CN(C)C)c1ccc([N+](=O)[O-])cc1,[M+H]+,410030,410032,593.39088,3,15.0,CCCCCCCCCCCCCC(=O)N[C@H](COC(=O)CN(C)C)[C@H](OC(=O)CN(C)C)c1ccc([N+](=O)[O-])cc1,9 +pos,val,1006,POS-C006939,CCCCCCCCCCCCCC/C=C/C(=O)N[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@@H](C[C@@H](O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O,[M+H]+,419859,419861,859.45466,26,60.0,CCCCCCCCCCCCCC/C=C/C(=O)N[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@@H](C[C@@H](O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O,7 +pos,val,1007,POS-C006941,CCCCCCCCCCCCCCC(O)C(O)C(N)CO,[M+H]+,238527,238529,318.30027,16,20.0,CCCCCCCCCCCCCCC(O)C(O)C(N)CO,7 +pos,val,1008,POS-C006951,CCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)CO,[M+H]+,238494,238496,302.30535,37,60.0,CCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)CO,7 +pos,val,1009,POS-C006954,CCCCCCCCCCCCN1CCCCCC1=O,[M+H]+,238421,238423,282.27914,3,20.0,CCCCCCCCCCCCN1CCCCCC1=O,12 +pos,val,1010,POS-C006960,CCCCCCCCCc1cc(=O)c2ccccc2[nH]1,[M+H]+,476897,476899,272.20089,10,20.0,CCCCCCCCCc1cc(=O)c2ccccc2[nH]1,5 +pos,val,1011,POS-C006971,CCCCCCCc1cc(=O)c2ccccc2n1O,[M+H]+,520355,520357,260.1645,127,20.0,CCCCCCCc1cc(=O)c2ccccc2n1O,4 +pos,val,1012,POS-C006977,CCCCCCOC(=O)CCC(=O)CN,[M+H]+,19277,19279,216.15942,34,30.0,CCCCCCOC(=O)CCC(=O)CN,25 +pos,val,1013,POS-C006984,CCCCCCOc1ccccc1C(N)=O,[M+H]+,50691,50693,222.14885,33,15.0,CCCCCCOc1ccccc1C(N)=O,4 +pos,val,1014,POS-C006985,CCCCCCOc1nsnc1C1=CCCN(C)C1,[M+H]+,78721,78723,282.16346,15,20.0,CCCCCCOc1nsnc1C1=CCCN(C)C1,7 +pos,val,1015,POS-C006999,CCCCCN1C(=O)C2(COc3cc4c(cc32)OCO4)c2ccccc21,[M+H]+,311972,311974,352.15433,53,45.0,CCCCCN1C(=O)C2(COc3cc4c(cc32)OCO4)c2ccccc21,7 +pos,val,1016,POS-C007004,CCCCCNCc1ccc(OCc2ccc(Cl)nc2)c(OC)c1,[M+H]+,266476,266478,349.16773,16,15.0,CCCCCNCc1ccc(OCc2ccc(Cl)nc2)c(OC)c1,7 +pos,val,1017,POS-C007007,CCCCCOC(=O)COc1ccc2c(=O)c(-c3ccccc3OC)coc2c1,[M+H]+,354282,354284,397.16456,10,15.0,CCCCCOC(=O)COc1cc2c(cc1)c(=O)c(-c1ccccc1OC)co2,7 +pos,val,1018,POS-C007008,CCCCCOC(=O)CSc1nc2c(c(=O)n(Cc3ccccc3)c(=O)n2C)n1C,[M+H]+,322209,322211,431.17475,19,30.0,CCCCCOC(=O)CSc1nc2c(c(=O)n(Cc3ccccc3)c(=O)n2C)n1C,7 +pos,val,1019,POS-C007013,CCCCCOc1ccc(-c2cc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)C5[C@@H](O)[C@@H](C)CN5C(=O)C([C@H](O)CC(N)=O)NC(=O)C([C@H](O)[C@@H](O)c5ccc(O)c(OS(=O)(=O)O)c5)NC(=O)C5C[C@@H](O)CN5C(=O)C([C@@H](C)O)NC4=O)cc3)no2)cc1,[M+H]+,557107,557109,1270.44563,7,60.0,CCCCCOc1ccc(-c2cc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)C5[C@@H](O)[C@@H](C)CN5C(=O)C([C@H](O)CC(N)=O)NC(=O)C([C@H](O)[C@@H](O)c5cc(OS(=O)(=O)O)c(O)cc5)NC(=O)C5C[C@@H](O)CN5C(=O)C([C@@H](C)O)NC4=O)cc3)no2)cc1,5 +pos,val,1020,POS-C007020,CCCCCSc1nnc2n(-c3ccccc3)c(=O)c3c(C)c(C)sc3n12,[M+H]+,287986,287988,399.13078,44,60.0,CCCCCSc1nnc2n(-c3ccccc3)c(=O)c3c(sc(C)c3C)n12,7 +pos,val,1021,POS-C007025,CCCCCc1c(C)nn(-c2nc(CC(=O)Nc3nc4ccccc4[nH]3)cs2)c1C,[M+H]+,341464,341466,423.19616,9,20.0,CCCCCc1c(C)n(-c2nc(CC(=O)Nc3nc4ccccc4[nH]3)cs2)nc1C,7 +pos,val,1022,POS-C007026,CCCCCc1cc(=O)c2ccccc2[nH]1,[M+H]+,69908,69910,216.13829,15,60.0,CCCCCc1cc(=O)c2ccccc2[nH]1,5 +pos,val,1023,POS-C007027,CCCCCc1cc2cc(O)cc(Oc3c(O)cc(O)c(C(=O)O)c3CCCCC)c2c(=O)o1,[M+H]+,387734,387736,471.20134,21,20.0,CCCCCc1cc2cc(O)cc(Oc3c(O)cc(O)c(C(=O)O)c3CCCCC)c2c(=O)o1,7 +pos,val,1024,POS-C007031,CCCCCc1nc2sc3c(c2c(=O)n1N)CC(C)(C)OC3,[M+H]+,150527,150529,322.15837,35,45.0,CCCCCc1nc2sc3c(c2c(=O)n1N)CC(C)(C)OC3,7 +pos,val,1025,POS-C007035,CCCCCn1c(N2CCCCC2)nc2c1c(=O)[nH]c(=O)n2C,[M+H]+,153820,153822,320.2081,68,20.0,CCCCCn1c(N2CCCCC2)nc2c1c(=O)[nH]c(=O)n2C,7 +pos,val,1026,POS-C007044,CCCCN(C)C(=O)C1CCN(C(=O)c2cn(C)c(=O)n2C)CC1,[M+H]+,197264,197266,337.22342,22,60.0,CCCCN(C)C(=O)C1CCN(C(=O)c2cn(C)c(=O)n2C)CC1,7 +pos,val,1027,POS-C007050,CCCCN(C)S(=O)(=O)c1ccc(NC(=O)Cn2cnc3ccccc3c2=O)cc1,[M+H]+,318692,318694,429.1591,6,20.0,CCCCN(C)S(=O)(=O)c1ccc(NC(=O)Cn2cnc3ccccc3c2=O)cc1,7 +pos,val,1028,POS-C007062,CCCCN(CCCC)C(=O)c1cc2ccccc2c(=O)o1,[M+H]+,531302,531304,302.17507,8,20.0,CCCCN(CCCC)C(=O)c1cc2ccccc2c(=O)o1,7 +pos,val,1029,POS-C007070,CCCCN(CCNC(=O)C1CCCN(c2nnc(N3CCCC3=O)s2)C1)Cc1cccs1,[M+H]+,360832,360834,491.22574,29,20.0,CCCCN(CCNC(=O)C1CCCN(c2nnc(N3CCCC3=O)s2)C1)Cc1cccs1,7 +pos,val,1030,POS-C007074,CCCCN(c1ccccc1C(=O)O)S(=O)(=O)c1cccc2cccnc12,[M+H]+,538506,538508,385.12165,127,20.0,CCCCN(c1ccccc1C(=O)O)S(=O)(=O)c1cccc2cccnc12,7 +pos,val,1031,POS-C007082,CCCCN1CCC(CNC(=O)c2c3n(c4ccccc24)CCCO3)CC1,[M+H]+,345682,345684,370.2489,21,60.0,CCCCN1CCC(CNC(=O)c2c3OCCCn3c3ccccc23)CC1,4 +pos,val,1032,POS-C007087,CCCCN1CCN(C(=O)CCC2CCN(c3cc(NCCC)ncn3)CC2)CC1,[M+H]+,361270,361272,417.33364,10,20.0,CCCCN1CCN(C(=O)CCC2CCN(c3cc(NCCC)ncn3)CC2)CC1,5 +pos,val,1033,POS-C007089,CCCCN1CCN(S(=O)(=O)c2ccccc2-c2nc(-c3ccc(F)cc3)no2)CC1,[M+H]+,339227,339229,445.17042,12,20.0,CCCCN1CCN(S(=O)(=O)c2ccccc2-c2nc(-c3ccc(F)cc3)no2)CC1,7 +pos,val,1034,POS-C007103,CCCCNC(=O)NNC(=O)c1sc2cc(F)ccc2c1Cl,[M+H]+,62892,62894,344.06303,16,20.0,CCCCNC(=O)NNC(=O)c1sc2cc(F)ccc2c1Cl,4 +pos,val,1035,POS-C007106,CCCCNC(=O)NS(=O)(=O)c1ccc(N)cc1,[M+H]+,17953,17955,272.10634,25,20.0,CCCCNC(=O)NS(=O)(=O)c1ccc(N)cc1,4 +pos,val,1036,POS-C007113,CCCCNC(=O)c1nnn(-c2cc(C(F)(F)F)ccc2Cl)c1-c1cccnc1,[M+H]+,242633,242635,424.11465,26,20.0,CCCCNC(=O)c1c(-c2cnccc2)n(-c2c(Cl)ccc(C(F)(F)F)c2)nn1,7 +pos,val,1037,POS-C007114,CCCCNC(=S)NNC(=O)c1c(Cl)c(C)nn1C,[M+H]+,18404,18406,304.09933,61,20.0,CCCCNC(=S)NNC(=O)c1c(Cl)c(C)nn1C,4 +pos,val,1038,POS-C007121,CCCCNc1cc(C#N)ccc1S(=O)(=O)NCCc1cn[nH]c1,[M+H]+,520240,520242,348.14887,140,20.0,CCCCNc1c(S(=O)(=O)NCCc2c[nH]nc2)ccc(C#N)c1,7 +pos,val,1039,POS-C007123,CCCCNc1cc(C(=O)O)ccc1Oc1ccccc1,[M+H]+,177986,177988,286.14377,52,20.0,CCCCNc1cc(C(=O)O)ccc1Oc1ccccc1,7 +pos,val,1040,POS-C007129,CCCCNc1ncc(C(=O)NCc2ccc(-n3ccnc3)cc2)c(NC2CCC(O)CC2)n1,[M+H]+,381565,381567,464.27685,150,20.0,CCCCNc1ncc(C(=O)NCc2ccc(-n3ccnc3)cc2)c(NC2CCC(O)CC2)n1,3 +pos,val,1041,POS-C007135,CCCCOC(=O)CCCCCCCCC(=O)OCCCC,[M+H]+,238404,238406,315.25299,19,20.0,CCCCOC(=O)CCCCCCCCC(=O)OCCCC,4 +pos,val,1042,POS-C007140,CCCCOC(=O)c1cc(-c2cccs2)nc2ccccc12,[M+H]+,472512,472514,312.10528,26,20.0,CCCCOC(=O)c1cc(-c2cccs2)nc2ccccc12,4 +pos,val,1043,POS-C007141,CCCCOC(=O)c1ccc(N)cc1,[M+H]+,16876,16878,194.11755,25,20.0,CCCCOC(=O)c1ccc(N)cc1,7 +pos,val,1044,POS-C007145,CCCCOC(=O)c1ccc(NC(=O)c2cc3n(n2)CCCO3)cc1,[M+H]+,221660,221662,344.16048,17,20.0,CCCCOC(=O)c1ccc(NC(=O)c2cc3n(n2)CCCO3)cc1,7 +pos,val,1045,POS-C007146,CCCCOC(=O)c1ccc(Oc2ccc3c(c2)COB3O)nc1,[M+H]+,169756,169758,328.13508,7,60.0,CCCCOC(=O)c1cnc(Oc2cc3c(cc2)B(O)OC3)cc1,4 +pos,val,1046,POS-C007151,CCCCOCCOc1ccc(-c2ccc3c(c2)/C=C(/C(=O)Nc2ccc([S@@+]([O-])Cc4cncn4CCC)cc2)CCCN3CC(C)C)cc1,[M+H]+,420076,420078,697.3782,8,60.0,CCCCOCCOc1ccc(-c2ccc3c(c2)/C=C(/C(=O)Nc2ccc([S@@+]([O-])Cc4cncn4CCC)cc2)CCCN3CC(C)C)cc1,4 +pos,val,1047,POS-C007155,CCCCOc1cc(C(=O)OCCN(CC)CC)ccc1N,[M+H]+,197011,197013,309.21727,13,30.0,CCCCOc1c(N)ccc(C(=O)OCCN(CC)CC)c1,15 +pos,val,1048,POS-C007183,CCCCOc1ccc(C(=O)Nc2ccc(Cl)cn2)cc1,[M+H]+,129523,129525,305.10513,21,60.0,CCCCOc1ccc(C(=O)Nc2ccc(Cl)cn2)cc1,7 +pos,val,1049,POS-C007197,CCCCOc1ccc(NC(=O)N2CCC(c3nnc(C(F)(F)F)o3)CC2)cc1,[M+H]+,261468,261470,413.1795,31,60.0,CCCCOc1ccc(NC(=O)N2CCC(c3nnc(C(F)(F)F)o3)CC2)cc1,6 +pos,val,1050,POS-C007198,CCCCOc1ccc(NC(=O)N2CCC(n3ccnn3)CC2)cc1,[M+H]+,233877,233879,344.2081,61,20.0,CCCCOc1ccc(NC(=O)N2CCC(n3ccnn3)CC2)cc1,4 +pos,val,1051,POS-C007209,CCCCOc1ccc(S(=O)(=O)N2CCN(c3ncncc3C)CC2)cc1,[M+H]+,269329,269331,391.17984,80,20.0,CCCCOc1ccc(S(=O)(=O)N2CCN(c3ncncc3C)CC2)cc1,6 +pos,val,1052,POS-C007215,CCCCOc1cccc(/C=N/NC(=O)c2csc(C)c2C)c1,[M+H]+,475255,475257,331.14747,31,30.0,CCCCOc1cccc(/C=N/NC(=O)c2csc(C)c2C)c1,7 +pos,val,1053,POS-C007223,CCCCOc1ccccc1C(=O)Nc1onc2c1CC(C)CC2,[M+H]+,264251,264253,329.18597,45,20.0,CCCCOc1ccccc1C(=O)Nc1onc2c1CC(C)CC2,7 +pos,val,1054,POS-C007227,CCCCP(=O)(O)CCCN,[M+H]+,432215,432217,180.11479,31,60.0,CCCCP(=O)(O)CCCN,4 +pos,val,1055,POS-C007234,CCCCS(=O)(=O)N1CCC(c2nnc(CC)s2)CC1,[M+H]+,508496,508498,318.13045,31,20.0,CCCCS(=O)(=O)N1CCC(c2nnc(CC)s2)CC1,7 +pos,val,1056,POS-C007239,CCCCS(=O)(=O)N1CCN(Cc2nc3ccccc3[nH]2)CC1,[M+H]+,521183,521185,337.16927,81,20.0,CCCCS(=O)(=O)N1CCN(Cc2nc3ccccc3[nH]2)CC1,7 +pos,val,1057,POS-C007246,CCCCS(=O)(=O)Nc1ccc2c(c1)c1c(n2S(=O)(=O)CCCC)CCCC1=O,[M+H]+,299110,299112,441.15124,9,20.0,CCCCS(=O)(=O)Nc1cc2c(cc1)n(S(=O)(=O)CCCC)c1c2C(=O)CCC1,7 +pos,val,1058,POS-C007248,CCCCSc1nc(=O)c2nc3ccccc3c(=O)n2[nH]1,[M+H]+,61928,61930,303.09102,18,20.0,CCCCSc1nc(=O)c2nc3ccccc3c(=O)n2[nH]1,15 +pos,val,1059,POS-C007251,CCCC[C@@H](C)[C@@H](O)C1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C,[M+H]+,428197,428199,1204.86429,54,20.0,CCCC[C@@H](C)[C@@H](O)C1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C,7 +pos,val,1060,POS-C007254,CCCC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1,[M+H]+,485112,485114,363.22783,8,20.0,CCCC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1,7 +pos,val,1061,POS-C007259,CCCC[C@H](O)[C@@H]1CC(OC)=CC(=O)O1,[M+H]+,18624,18626,215.12778,55,15.0,CCCC[C@H](O)[C@@H]1CC(OC)=CC(=O)O1,7 +pos,val,1062,POS-C007260,CCCC[C@](C)(CO)Nc1nc(N)nc2cc(F)cnc12,[M+H]+,455149,455151,294.17246,29,20.0,CCCC[C@](C)(CO)Nc1c2ncc(F)cc2nc(N)n1,4 +pos,val,1063,POS-C007263,CCCCc1c(C)nc(-c2ccc(Cl)cc2)nc1N1CCOCC1,[M+H]+,263689,263691,346.16807,127,60.0,CCCCc1c(C)nc(-c2ccc(Cl)cc2)nc1N1CCOCC1,4 +pos,val,1064,POS-C007276,CCCCc1cc(=O)oc2c(CN[C@H](C(=O)O)[C@H](C)CC)c(O)ccc12,[M+H]+,484706,484708,362.1962,31,30.0,CCCCc1cc(=O)oc2c1ccc(O)c2CN[C@H](C(=O)O)[C@H](C)CC,4 +pos,val,1065,POS-C007285,CCCCc1ccc(CC(Sc2nnc(N)s2)C(=O)OC)cc1,[M+H]+,145355,145357,352.1148,144,20.0,CCCCc1ccc(CC(Sc2nnc(N)s2)C(=O)OC)cc1,7 +pos,val,1066,POS-C007292,CCCCc1ccc(NC(=O)c2ccc3nccnc3c2)cc1,[M+H]+,479290,479292,306.16009,26,60.0,CCCCc1ccc(NC(=O)c2ccc3nccnc3c2)cc1,7 +pos,val,1067,POS-C007294,CCCCc1ccc(NC(=S)NC2CC(C)(C)NC(C)(C)C2)cc1,[M+H]+,302125,302127,348.24679,20,60.0,CCCCc1ccc(NC(=S)NC2CC(C)(C)NC(C)(C)C2)cc1,7 +pos,val,1068,POS-C007295,CCCCc1ccc(NC(=S)NCCCN2CCOCC2)cc1,[M+H]+,532158,532160,336.21041,77,20.0,CCCCc1ccc(NC(=S)NCCCN2CCOCC2)cc1,4 +pos,val,1069,POS-C007300,CCCCc1ccc2nc(NC(=O)c3cccs3)sc2c1,[M+H]+,127810,127812,317.07768,35,30.0,CCCCc1ccc2nc(NC(=O)c3cccs3)sc2c1,7 +pos,val,1070,POS-C007303,CCCCc1nc(Cl)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,[M+H]+,332509,332511,437.14873,88,60.0,CCCCc1nc(Cl)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1,6 +pos,val,1071,POS-C007310,CCCCc1nc2ccc(NC(=O)NC3CCCCC3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1,[M+H]+,410694,410696,525.28602,17,60.0,CCCCc1nc2c(cc(NC(=O)NC3CCCCC3)cc2)n1Cc1ccc(-c2ccccc2C(=O)O)cc1,7 +pos,val,1072,POS-C007314,CCCCc1nnc(-c2cc3ccccc3n2Cc2ccccn2)o1,[M+H]+,282977,282979,333.17099,60,45.0,CCCCc1nnc(-c2cc3ccccc3n2Cc2ccccn2)o1,15 +pos,val,1073,POS-C007318,CCCCc1oc2ccc(NS(C)(=O)=O)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1,[M+H]+,554249,554251,557.30437,13,60.0,CCCCc1c(C(=O)c2ccc(OCCCN(CCCC)CCCC)cc2)c2c(ccc(NS(C)(=O)=O)c2)o1,23 +pos,val,1074,POS-C007321,CCCCn1c(-c2cccc(C)c2)nc2nc3ccccc3nc21,[M+H]+,282808,282810,317.17607,33,45.0,CCCCn1c(-c2cccc(C)c2)nc2nc3ccccc3nc21,7 +pos,val,1075,POS-C007323,CCCCn1c(=O)[nH]c2c(C(=O)N3CCC(C(=O)OCC)CC3)snc2c1=O,[M+H]+,232023,232025,409.15402,18,30.0,CCCCn1c(=O)[nH]c2c(C(=O)N3CCC(C(=O)OCC)CC3)snc2c1=O,4 +pos,val,1076,POS-C007333,CCCCn1ncc(NC(=O)N2CCOCC2C2CCCO2)c1C,[M+H]+,197272,197274,337.22342,39,30.0,CCCCn1ncc(NC(=O)N2CCOCC2C2CCCO2)c1C,7 +pos,val,1077,POS-C007344,CCCCn1nnc(NCc2ccc(Br)cc2)n1,[M+H]+,28798,28800,310.06618,41,20.0,CCCCn1nnc(NCc2ccc(Br)cc2)n1,7 +pos,val,1078,POS-C007359,CCCN(CC(=O)O)C(=O)C1CCN(S(C)(=O)=O)CC1,[M+H]+,33454,33456,307.13222,41,20.0,CCCN(CC(=O)O)C(=O)C1CCN(S(C)(=O)=O)CC1,4 +pos,val,1079,POS-C007362,CCCN(CC(=O)O)C(=O)c1cccnc1OC,[M+H]+,29504,29506,253.11828,84,20.0,CCCN(CC(=O)O)C(=O)c1c(OC)nccc1,4 +pos,val,1080,POS-C007366,CCCN(CC)C(=O)c1cnc2c(ccc3c(=O)c([N+](=O)[O-])c[nH]c32)c1,[M+H]+,211720,211722,355.14008,3,20.0,CCCN(CC)C(=O)c1cnc2c(c1)ccc1c2[nH]cc([N+](=O)[O-])c1=O,7 +pos,val,1081,POS-C007369,CCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc(C(=O)N4CCCC4)cc3)cc2N=C(N)C1,[M+H]+,399763,399765,459.27545,8,45.0,CCCN(CCC)C(=O)C1=Cc2c(cc(-c3ccc(C(=O)N4CCCC4)cc3)cc2)N=C(N)C1,7 +pos,val,1082,POS-C007378,CCCN(CCC)C(=O)c1ccccc1NC(=O)c1cccs1,[M+H]+,475314,475316,331.14747,21,20.0,CCCN(CCC)C(=O)c1ccccc1NC(=O)c1cccs1,4 +pos,val,1083,POS-C007379,CCCN(CCC)C(=O)c1cnn(-c2ccccc2)c1NC(=O)c1cccc(F)c1,[M+H]+,354621,354623,409.20343,32,60.0,CCCN(CCC)C(=O)c1c(NC(=O)c2cc(F)ccc2)n(-c2ccccc2)nc1,4 +pos,val,1084,POS-C007380,CCCN(CCC)C(=O)c1sc(COc2ccc(C)cc2)nc1C,[M+H]+,268269,268271,347.17877,47,30.0,CCCN(CCC)C(=O)c1c(C)nc(COc2ccc(C)cc2)s1,7 +pos,val,1085,POS-C007386,CCCN(CCC)c1nc(N)nc(-c2cc(Cl)ccc2OC)n1,[M+H]+,147811,147813,336.15856,24,60.0,CCCN(CCC)c1nc(N)nc(-c2cc(Cl)ccc2OC)n1,6 +pos,val,1086,POS-C007387,CCCN(CCC)c1nc(SC)nc(-c2ccccc2)c1C#N,[M+H]+,475757,475759,327.16379,59,60.0,CCCN(CCC)c1nc(SC)nc(-c2ccccc2)c1C#N,11 +pos,val,1087,POS-C007403,CCCN1C(=O)C(O)(C2COC(C)(C)CC2=O)c2ccccc21,[M+H]+,229934,229936,318.16998,19,20.0,CCCN1C(=O)C(O)(C2COC(C)(C)CC2=O)c2ccccc21,9 +pos,val,1088,POS-C007412,CCCN1C(=O)c2ccccc2NC1c1ccc(Br)cc1,[M+H]+,165935,165937,345.0597,9,20.0,CCCN1C(=O)c2ccccc2NC1c1ccc(Br)cc1,4 +pos,val,1089,POS-C007426,CCCN1CCN(C(=O)Cc2cccn2-c2ccc(F)cc2)CC1,[M+H]+,535530,535532,330.19762,28,60.0,CCCN1CCN(C(=O)Cc2cccn2-c2ccc(F)cc2)CC1,7 +pos,val,1090,POS-C007440,CCCN1CCO[C@@H]2c3cc(O)ccc3OC[C@H]21,[M+H]+,74580,74582,250.14377,65,20.0,CCCN1CCO[C@@H]2c3c(ccc(O)c3)OC[C@H]21,7 +pos,val,1091,POS-C007445,CCCN1C[C@@H](NS(=O)(=O)N(CC)CC)C[C@@H]2Cc3c(O)cccc3C[C@H]21,[M+H]+,302098,302100,396.23154,90,20.0,CCCN1C[C@@H](NS(=O)(=O)N(CC)CC)C[C@@H]2Cc3c(cccc3O)C[C@H]21,15 +pos,val,1092,POS-C007447,CCCN1C[C@H](CSC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21,[M+H]+,268652,268654,315.18895,62,60.0,CCCN1C[C@H](CSC)C[C@@H]2c3c4c(c[nH]c4ccc3)C[C@H]21,15 +pos,val,1093,POS-C007448,CCCN1Cc2cccc(NS(=O)(=O)c3ccccc3OC(F)F)c2C1,[M+H]+,216419,216421,383.12355,29,20.0,CCCN1Cc2c(C1)c(NS(=O)(=O)c1ccccc1OC(F)F)ccc2,4 +pos,val,1094,POS-C007450,CCCN=C1S/C(=C\c2ccc(OC[C@H](O)CO)c(Cl)c2)C(=O)N1c1ccccc1C,[M+H]+,354391,354393,461.12963,6,20.0,CCCN=C1S/C(=C\c2cc(Cl)c(OC[C@H](O)CO)cc2)C(=O)N1c1ccccc1C,12 +pos,val,1095,POS-C007451,CCCNC(=O)C(C)NC(=O)NCc1cccc(Oc2ccccc2F)c1,[M+H]+,292044,292046,374.18745,20,15.0,CCCNC(=O)C(C)NC(=O)NCc1cccc(Oc2ccccc2F)c1,4 +pos,val,1096,POS-C007456,CCCNC(=O)C1CCCN(c2nc(C(F)(F)F)ns2)C1,[M+H]+,505998,506000,323.11479,105,20.0,CCCNC(=O)C1CCCN(c2nc(C(F)(F)F)ns2)C1,7 +pos,val,1097,POS-C007457,CCCNC(=O)C1CCN(C(=O)C2CCOC2)CC1,[M+H]+,79075,79077,269.18597,18,20.0,CCCNC(=O)C1CCN(C(=O)C2CCOC2)CC1,7 +pos,val,1098,POS-C007459,CCCNC(=O)CSC1=Nc2ccccc2NC(CC(=O)OC)=C1,[M+H]+,183699,183701,348.13764,91,60.0,CCCNC(=O)CSC1=Nc2ccccc2NC(CC(=O)OC)=C1,12 +pos,val,1099,POS-C007486,CCCNc1c(F)cc(C(=O)Nc2nccs2)cc1F,[M+H]+,39714,39716,298.08202,150,20.0,CCCNc1c(F)cc(C(=O)Nc2nccs2)cc1F,7 +pos,val,1100,POS-C007503,CCCOC(=O)c1ccc(OCc2nnc(-c3ccccc3)o2)cc1,[M+H]+,246601,246603,339.13393,9,20.0,CCCOC(=O)c1ccc(OCc2nnc(-c3ccccc3)o2)cc1,7 +pos,val,1101,POS-C007504,CCCOC(C(=O)OC1CCN(C)CC1)(c1ccccc1)c1ccccc1,[M+H]+,359118,359120,368.22202,37,20.0,CCCOC(C(=O)OC1CCN(C)CC1)(c1ccccc1)c1ccccc1,4 +pos,val,1102,POS-C007506,CCCOCC(=O)N1CCCC1c1n[nH]nc1C(=O)OCC,[M+H]+,78372,78374,311.17138,94,20.0,CCCOCC(=O)N1CCCC1c1n[nH]nc1C(=O)OCC,4 +pos,val,1103,POS-C007525,CCCOc1ccc(C(=O)Nc2cccc(NS(C)(=O)=O)c2)cc1OCC,[M+H]+,264511,264513,393.14787,33,60.0,CCCOc1c(OCC)cc(C(=O)Nc2cc(NS(C)(=O)=O)ccc2)cc1,7 +pos,val,1104,POS-C007527,CCCOc1ccc(C(O)=C2C(=O)C(=O)N(CCCn3ccnc3)C2c2ccc(C)o2)cc1,[M+H]+,378264,378266,450.20235,150,20.0,CCCOc1ccc(C(O)=C2C(=O)C(=O)N(CCCn3ccnc3)C2c2ccc(C)o2)cc1,7 +pos,val,1105,POS-C007535,CCCOc1ccc(CN2CCC(NS(C)(=O)=O)C2)cn1,[M+H]+,78699,78701,314.15329,11,30.0,CCCOc1ccc(CN2CCC(NS(C)(=O)=O)C2)cn1,7 +pos,val,1106,POS-C007536,CCCOc1ccc(CN2CCN(C(=O)C3CCC3)CC2)cn1,[M+H]+,235929,235931,318.2176,27,20.0,CCCOc1ccc(CN2CCN(C(=O)C3CCC3)CC2)cn1,7 +pos,val,1107,POS-C007545,CCCOc1ccc(Oc2nc(NCC)nc(N(C)C)n2)nn1,[M+H]+,77448,77450,320.18295,17,20.0,CCCOc1ccc(Oc2nc(NCC)nc(N(C)C)n2)nn1,15 +pos,val,1108,POS-C007546,CCCOc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1,[M+H]+,113330,113332,314.14205,33,30.0,CCCOc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1,4 +pos,val,1109,POS-C007547,CCCOc1ccc(S(=O)(=O)N2CCN(CCO)CC2)cc1-c1nc(=O)c2c([nH]1)c(CCC)cn2CC,[M+H]+,389503,389505,532.25882,47,60.0,CCCOc1c(-c2nc(=O)c3c([nH]2)c(CCC)cn3CC)cc(S(=O)(=O)N2CCN(CCO)CC2)cc1,13 +pos,val,1110,POS-C007552,CCCOc1ccc(S(=O)(=O)Nc2cccc(-c3cccnc3)n2)cc1,[M+H]+,249522,249524,370.12199,150,20.0,CCCOc1ccc(S(=O)(=O)Nc2cccc(-c3cnccc3)n2)cc1,7 +pos,val,1111,POS-C007574,CCCOc1cn(-c2ccc(F)cc2)nc1C(=O)Nc1cccc(C(C)=O)c1,[M+H]+,308227,308229,382.15615,18,20.0,CCCOc1cn(-c2ccc(F)cc2)nc1C(=O)Nc1cccc(C(C)=O)c1,4 +pos,val,1112,POS-C007578,CCCOc1nc2ccccc2cc1C(=O)N1CCCNC(=O)C1,[M+H]+,221092,221094,328.16557,28,20.0,CCCOc1nc2ccccc2cc1C(=O)N1CCCNC(=O)C1,7 +pos,val,1113,POS-C007583,CCCOc1nccnc1N1CCC(NC(=O)NCc2ccco2)C1,[M+H]+,191508,191510,346.18737,8,60.0,CCCOc1nccnc1N1CCC(NC(=O)NCc2ccco2)C1,7 +pos,val,1114,POS-C007585,CCCOc1nccnc1NC1CCN(C(=O)C2CCCO2)CC1,[M+H]+,196023,196025,335.20777,58,20.0,CCCOc1nccnc1NC1CCN(C(=O)C2CCCO2)CC1,7 +pos,val,1115,POS-C007627,CCCSCc1nnc2sc(-c3ccc4ccccc4c3)nn12,[M+H]+,165652,165654,341.08891,5,20.0,CCCSCc1nnc2sc(-c3ccc4ccccc4c3)nn12,4 +pos,val,1116,POS-C007636,CCCSc1nc(NCCOCCO)c2sc3c(c2n1)COC(C)(C)C3,[M+H]+,236160,236162,398.15666,5,45.0,CCCSc1nc(NCCOCCO)c2sc3c(COC(C)(C)C3)c2n1,6 +pos,val,1117,POS-C007644,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2ccc(C)cc2C)n1,[M+H]+,322668,322670,467.13367,21,20.0,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2c(C)cc(C)cc2)n1,4 +pos,val,1118,POS-C007649,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2ccccc2)n1,[M+H]+,261321,261323,439.10237,20,20.0,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2ccccc2)n1,4 +pos,val,1119,POS-C007659,CCC[C@@H](NC(=O)N1C(=O)C(CC)(CC)[C@@H]1Oc1ccc(C(=O)N2CCN(C)CC2)cc1)c1ccc2c(c1)OCO2,[M+H]+,409347,409349,565.30206,12,20.0,CCC[C@@H](NC(=O)N1C(=O)C(CC)(CC)[C@@H]1Oc1ccc(C(=O)N2CCN(C)CC2)cc1)c1cc2c(cc1)OCO2,7 +pos,val,1120,POS-C007666,CCC[C@H](NC(=O)OC(C)(C)C)C(OC(C)=O)C(=O)NC1CC1,[M+H]+,154973,154975,329.2071,26,15.0,CCC[C@H](NC(=O)OC(C)(C)C)C(OC(C)=O)C(=O)NC1CC1,4 +pos,val,1121,POS-C007670,CCC[C@H](N[C@H]1CCc2cc(F)cc(F)c2C1)C(=O)OC(C)(C)C,[M+H]+,269944,269946,340.20826,15,20.0,CCC[C@H](N[C@H]1CCc2c(C1)c(F)cc(F)c2)C(=O)OC(C)(C)C,15 +pos,val,1122,POS-C007673,CCC[C@H]1CCCCN1,[M+H]+,436450,436452,128.14338,23,45.0,CCC[C@H]1CCCCN1,3 +pos,val,1123,POS-C007679,CCCc1c(C(=O)NC2CCCC2)nnn1-c1ccc(Cl)cc1,[M+H]+,182228,182230,333.14767,103,30.0,CCCc1c(C(=O)NC2CCCC2)nnn1-c1ccc(Cl)cc1,4 +pos,val,1124,POS-C007680,CCCc1c(C(=O)NCc2ccco2)nnn1-c1ccc(Cl)cc1,[M+H]+,522968,522970,345.11128,14,15.0,CCCc1c(C(=O)NCc2ccco2)nnn1-c1ccc(Cl)cc1,4 +pos,val,1125,POS-C007684,CCCc1c(NC(=O)N2CCC(O)CC2)cnn1-c1cccc(F)c1,[M+H]+,227177,227179,347.18778,139,60.0,CCCc1c(NC(=O)N2CCC(O)CC2)cnn1-c1cc(F)ccc1,7 +pos,val,1126,POS-C007686,CCCc1c(OCCCOc2ccc(OCC(=O)O)cc2)ccc(C(C)=O)c1O,[M+H]+,341698,341700,403.17513,55,60.0,CCCc1c(OCCCOc2ccc(OCC(=O)O)cc2)ccc(C(C)=O)c1O,7 +pos,val,1127,POS-C007687,CCCc1c2oc(C(=O)O)cc(=O)c2cc2c(=O)cc(C(=O)O)n(CC)c12,[M+H]+,244563,244565,372.10778,62,60.0,CCCc1c2c(cc3c1oc(C(=O)O)cc3=O)c(=O)cc(C(=O)O)n2CC,15 +pos,val,1128,POS-C007700,CCCc1cc(=O)nc(SCC(=O)Nc2sc3c(c2C#N)CCC3)[nH]1,[M+H]+,172439,172441,375.09439,28,20.0,CCCc1cc(=O)nc(SCC(=O)Nc2c(C#N)c3c(CCC3)s2)[nH]1,7 +pos,val,1129,POS-C007715,CCCc1cc(=O)oc2cc(OC(C)C(=O)NCCCn3ccnc3)ccc12,[M+H]+,320186,320188,384.19178,31,20.0,CCCc1cc(=O)oc2cc(OC(C)C(=O)NCCCn3ccnc3)ccc12,4 +pos,val,1130,POS-C007720,CCCc1cc(C(=O)N/N=C(\C)c2ccc(NS(C)(=O)=O)cc2)cs1,[M+H]+,183877,183879,380.10971,46,60.0,CCCc1cc(C(=O)N/N=C(\C)c2ccc(NS(C)(=O)=O)cc2)cs1,4 +pos,val,1131,POS-C007726,CCCc1cc(C(=O)N[C@H](Cc2ccc(-c3cccc(OC(F)(F)F)c3)nc2)C(=O)N[C@@H]2CCNC2)sc1C,[M+H]+,398984,398986,561.21417,27,30.0,CCCc1c(C)sc(C(=O)N[C@H](Cc2cnc(-c3cc(OC(F)(F)F)ccc3)cc2)C(=O)N[C@@H]2CCNC2)c1,7 +pos,val,1132,POS-C007739,CCCc1cc(NC(=O)N2Cc3ccccc3N(C)CC2CC)n(C)n1,[M+H]+,300335,300337,356.24449,150,20.0,CCCc1nn(C)c(NC(=O)N2Cc3ccccc3N(C)CC2CC)c1,4 +pos,val,1133,POS-C007751,CCCc1ccc(-c2ccc(N(C[C@@H](N)[C@@H](C)CC)C(=O)[C@@H]3C[C@H]3c3ccccn3)cc2)cc1,[M+H]+,406591,406593,456.30094,9,20.0,CCCc1ccc(-c2ccc(N(C[C@@H](N)[C@@H](C)CC)C(=O)[C@@H]3C[C@H]3c3ccccn3)cc2)cc1,4 +pos,val,1134,POS-C007753,CCCc1ccc(C(=O)N2CC(N3CCNC(=O)C3)C2)cc1,[M+H]+,470405,470407,302.1863,46,20.0,CCCc1ccc(C(=O)N2CC(N3CCNC(=O)C3)C2)cc1,7 +pos,val,1135,POS-C007779,CCCc1nc(C(=O)N2CC(C)Oc3ccc(OC)cc32)co1,[M+H]+,524667,524669,317.14958,14,20.0,CCCc1nc(C(=O)N2CC(C)Oc3c2cc(OC)cc3)co1,7 +pos,val,1136,POS-C007785,CCCc1nc(C(C)(C)O)c(C(=O)OCc2oc(=O)oc2C)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,[M+H]+,402559,402561,559.22996,18,60.0,CCCc1nc(C(C)(C)O)c(C(=O)OCc2c(C)oc(=O)o2)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1,15 +pos,val,1137,POS-C007792,CCCc1nc(CN(CC)C2CCS(=O)(=O)C2)no1,[M+H]+,33015,33017,288.13764,43,20.0,CCCc1nc(CN(CC)C2CCS(=O)(=O)C2)no1,7 +pos,val,1138,POS-C007793,CCCc1nc(CN2CCCC(O)(C(F)(F)F)C2)no1,[M+H]+,31243,31245,294.14239,4,20.0,CCCc1nc(CN2CCCC(O)(C(F)(F)F)C2)no1,6 +pos,val,1139,POS-C007795,CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2[nH]1,[M+H]+,253479,253481,305.17607,13,20.0,CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2[nH]1,7 +pos,val,1140,POS-C007802,CCCc1nn(C)c(C(=O)Nc2ccc(C(=O)c3ccc(C)cc3)cc2)c1Cl,[M+H]+,333344,333346,396.14733,51,20.0,CCCc1nn(C)c(C(=O)Nc2ccc(C(=O)c3ccc(C)cc3)cc2)c1Cl,7 +pos,val,1141,POS-C007803,CCCc1nn(C)c(C(=O)Nc2ccc3ccccc3c2)c1Cl,[M+H]+,529027,529029,328.12112,5,20.0,CCCc1nn(C)c(C(=O)Nc2ccc3ccccc3c2)c1Cl,4 +pos,val,1142,POS-C007810,CCCc1nnc(-c2cc3ccccc3n2CC(=O)N2CCN(c3ccccc3)CC2)o1,[M+H]+,378376,378378,430.22375,19,20.0,CCCc1nnc(-c2cc3ccccc3n2CC(=O)N2CCN(c3ccccc3)CC2)o1,7 +pos,val,1143,POS-C007812,CCCc1nnc(-c2cc3ccccc3n2Cc2cc(OC)cc(OC)c2)o1,[M+H]+,336159,336161,378.18122,9,30.0,CCCc1nnc(-c2cc3ccccc3n2Cc2cc(OC)cc(OC)c2)o1,4 +pos,val,1144,POS-C007821,CCCc1nnc2c(=O)n(Cc3ccc(Cl)cc3)ccn12,[M+H]+,89462,89464,303.10071,18,60.0,CCCc1nnc2c(=O)n(Cc3ccc(Cl)cc3)ccn12,7 +pos,val,1145,POS-C007827,CCCc1nnsc1C(=O)NC1CCN(CCOC)CC1,[M+H]+,79411,79413,313.16927,75,20.0,CCCc1nnsc1C(=O)NC1CCN(CCOC)CC1,7 +pos,val,1146,POS-C007830,CCCc1nnsc1C(=O)NCCc1nc(C2CC2)cc(C(F)(F)F)n1,[M+H]+,462521,462523,386.12569,27,20.0,CCCc1c(C(=O)NCCc2nc(C3CC3)cc(C(F)(F)F)n2)snn1,4 +pos,val,1147,POS-C007833,CCCc1noc(C2CC(=O)N(CCc3cccs3)C2)n1,[M+H]+,102888,102890,306.12707,73,20.0,CCCc1noc(C2CC(=O)N(CCc3cccs3)C2)n1,4 +pos,val,1148,POS-C007834,CCCc1nsc(N(C)Cc2cc(C(C)(C)C)n[nH]2)n1,[M+H]+,78901,78903,294.17469,150,20.0,CCCc1nsc(N(C)Cc2cc(C(C)(C)C)n[nH]2)n1,7 +pos,val,1149,POS-C007839,CCCc1sc(N2CCCC(C(N)=O)C2)nc1-c1ccccc1,[M+H]+,228850,228852,330.16346,25,60.0,CCCc1sc(N2CCCC(C(N)=O)C2)nc1-c1ccccc1,4 +pos,val,1150,POS-C007843,CCCn1c(=O)c(CCCOC(=O)NC)nc2ccccc21,[M+H]+,145445,145447,304.16557,43,60.0,CCCn1c(=O)c(CCCOC(=O)NC)nc2ccccc21,7 +pos,val,1151,POS-C007844,CCCn1c(=O)c(N2CCN(C(=O)c3cc(F)cc(F)c3)CC2)nc2ccccc21,[M+H]+,333589,333591,413.17836,150,20.0,CCCn1c(=O)c(N2CCN(C(=O)c3cc(F)cc(F)c3)CC2)nc2ccccc21,4 +pos,val,1152,POS-C007860,CCCn1c(N2CCCCCC2)nc2c1c(=O)n(C)c(=O)n2C,[M+H]+,153789,153791,320.2081,20,45.0,CCCn1c(N2CCCCCC2)nc2c1c(=O)n(C)c(=O)n2C,4 +pos,val,1153,POS-C007861,CCCn1c(NC(=O)[C@H]2CCCC(=O)N2)nc2ccccc21,[M+H]+,519195,519197,301.1659,54,45.0,CCCn1c(NC(=O)[C@H]2CCCC(=O)N2)nc2ccccc21,4 +pos,val,1154,POS-C007867,CCCn1cc(C(=O)NCC(=O)OCC)c(S(=O)(=O)N2CCN(c3ccccc3Cl)CC2)n1,[M+H]+,323909,323911,498.15724,29,20.0,CCCn1cc(C(=O)NCC(=O)OCC)c(S(=O)(=O)N2CCN(c3ccccc3Cl)CC2)n1,7 +pos,val,1155,POS-C007871,CCCn1cc(CNC(=O)CN2CCN(Cc3ccc(F)cc3)C2=O)c(C)n1,[M+H]+,296379,296381,388.21433,38,20.0,CCCn1cc(CNC(=O)CN2CCN(Cc3ccc(F)cc3)C2=O)c(C)n1,7 +pos,val,1156,POS-C007872,CCCn1cc(S(=O)(=O)CC(=O)Nc2ccc(OC)cc2OC)c2ccccc21,[M+H]+,318030,318032,417.14787,53,60.0,CCCn1cc(S(=O)(=O)CC(=O)Nc2ccc(OC)cc2OC)c2ccccc21,7 +pos,val,1157,POS-C007875,CCCn1cc2c3c(cccc31)CN(C(=O)c1ccc(OC)cc1)CC2,[M+H]+,337530,337532,349.19105,5,20.0,CCCn1cc2c3c(cccc31)CN(C(=O)c1ccc(OC)cc1)CC2,7 +pos,val,1158,POS-C007880,CCCn1cccc1C(=O)N1CC[C@H]2CC[C@]21c1nnc(COC)o1,[M+H]+,231674,231676,345.19212,4,60.0,CCCn1cccc1C(=O)N1CC[C@H]2CC[C@]21c1nnc(COC)o1,7 +pos,val,1159,POS-C007888,CCCn1cnc2ccc(-c3noc(C(C)Oc4ccccc4)n3)cc21,[M+H]+,283184,283186,349.1659,10,60.0,CCCn1cnc2ccc(-c3noc(C(C)Oc4ccccc4)n3)cc21,14 +pos,val,1160,POS-C007892,CCCn1nc(C(=O)N2CCCCC2)c2c1CCC(NCCc1ccncc1)C2,[M+H]+,360632,360634,396.27579,129,20.0,CCCn1nc(C(=O)N2CCCCC2)c2c1CCC(NCCc1ccncc1)C2,7 +pos,val,1161,POS-C007896,CCCn1nccc1-c1csc(S(=O)(=O)N2CCCC2)c1,[M+H]+,73549,73551,326.09914,37,60.0,CCCn1nccc1-c1csc(S(=O)(=O)N2CCCC2)c1,7 +pos,val,1162,POS-C007897,CCCn1nccc1NC(=O)NC(CC)C(=O)NCc1cccs1,[M+H]+,151619,151621,350.16452,91,20.0,CCCn1nccc1NC(=O)NC(CC)C(=O)NCc1cccs1,4 +pos,val,1163,POS-C007898,CCCn1nccc1NC(=O)NC1CCCN(c2cc(C)nn2C)C1,[M+H]+,196751,196753,346.23498,14,15.0,CCCn1nccc1NC(=O)NC1CCCN(c2cc(C)nn2C)C1,4 +pos,val,1164,POS-C007921,CCN(C(=O)COc1cccc2ccccc12)c1ccccc1,[M+H]+,482273,482275,306.14885,28,30.0,CCN(C(=O)COc1cccc2ccccc12)c1ccccc1,7 +pos,val,1165,POS-C007926,CCN(C(=O)Cn1c(CO)nc2ccccc21)c1ccccc1,[M+H]+,473955,473957,310.155,4,60.0,CCN(C(=O)Cn1c(CO)nc2ccccc21)c1ccccc1,7 +pos,val,1166,POS-C007937,CCN(C(=O)c1cc2c(=O)n(CC(C)C)c3ccccc3n2n1)c1ccccc1,[M+H]+,353714,353716,389.1972,8,20.0,CCN(C(=O)c1cc2c(=O)n(CC(C)C)c3ccccc3n2n1)c1ccccc1,7 +pos,val,1167,POS-C007953,CCN(C(=O)c1nnn(-c2ccc(OC)cc2)n1)c1ccccc1C,[M+H]+,215141,215143,338.16115,110,20.0,CCN(C(=O)c1nnn(-c2ccc(OC)cc2)n1)c1ccccc1C,7 +pos,val,1168,POS-C007963,CCN(C)C(=O)c1ccc2c(C(=Nc3ccc(CN4CCCCC4)cc3)c3ccccc3)c(O)[nH]c2c1,[M+H]+,409032,409034,495.27545,28,20.0,CCN(C)C(=O)c1cc2c(cc1)c(C(=Nc1ccc(CN3CCCCC3)cc1)c1ccccc1)c(O)[nH]2,23 +pos,val,1169,POS-C007969,CCN(C/C=C\c1ccc(C2CCCCC2)c(Cl)c1)C1CCCCC1,[M+H]+,360745,360747,360.24525,18,20.0,CCN(C/C=C\c1cc(Cl)c(C2CCCCC2)cc1)C1CCCCC1,7 +pos,val,1170,POS-C007970,CCN(C1CCCCC1)S(=O)(=O)c1cc(C(=O)OC)n[nH]1,[M+H]+,52172,52174,316.13255,5,20.0,CCN(C1CCCCC1)S(=O)(=O)c1cc(C(=O)OC)n[nH]1,4 +pos,val,1171,POS-C007972,CCN(C1CCCCC1)S(=O)(=O)c1ccc(OC)c2ccccc12,[M+H]+,480755,480757,348.16279,16,15.0,CCN(C1CCCCC1)S(=O)(=O)c1ccc(OC)c2ccccc12,7 +pos,val,1172,POS-C007979,CCN(CC(C)(C)O)C(=O)c1cc(Cl)ccc1O,[M+H]+,48416,48418,272.1048,86,20.0,CCN(CC(C)(C)O)C(=O)c1c(O)ccc(Cl)c1,4 +pos,val,1173,POS-C007980,CCN(CC(C)(C)O)C(=O)c1n[nH]c(=O)c2ccccc12,[M+H]+,103169,103171,290.14992,57,60.0,CCN(CC(C)(C)O)C(=O)c1n[nH]c(=O)c2ccccc12,4 +pos,val,1174,POS-C007983,CCN(CC(O)CS(=O)(=O)O)c1cccc(C)c1,[M+H]+,32455,32457,274.11075,65,45.0,CCN(CC(O)CS(=O)(=O)O)c1cccc(C)c1,4 +pos,val,1175,POS-C007991,CCN(CC)C(=O)C1CCCN1S(=O)(=O)c1cc2c(cc1C)NC(=O)C(C)O2,[M+H]+,270372,270374,410.17442,5,20.0,CCN(CC)C(=O)C1CCCN1S(=O)(=O)c1cc2c(cc1C)NC(=O)C(C)O2,7 +pos,val,1176,POS-C007992,CCN(CC)C(=O)C1CCN(S(=O)(=O)Cc2ccccc2)CC1,[M+H]+,471495,471497,339.17369,21,60.0,CCN(CC)C(=O)C1CCN(S(=O)(=O)Cc2ccccc2)CC1,7 +pos,val,1177,POS-C007996,CCN(CC)C(=O)CCC1CCN(C(=O)c2ccsn2)CC1,[M+H]+,153563,153565,324.17402,37,20.0,CCN(CC)C(=O)CCC1CCN(C(=O)c2nscc2)CC1,7 +pos,val,1178,POS-C008000,CCN(CC)C(=O)CN1CCCN(C(=O)c2ccccc2OC)CC1,[M+H]+,271919,271921,348.22817,5,30.0,CCN(CC)C(=O)CN1CCCN(C(=O)c2ccccc2OC)CC1,7 +pos,val,1179,POS-C008018,CCN(CC)C(=O)Cn1nnnc1-c1ccc(Br)cc1,[M+H]+,44783,44785,338.0611,17,60.0,CCN(CC)C(=O)Cn1nnnc1-c1ccc(Br)cc1,4 +pos,val,1180,POS-C008021,CCN(CC)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCCCC1,[M+H]+,271859,271861,332.23325,74,20.0,CCN(CC)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCCCC1,4 +pos,val,1181,POS-C008022,CCN(CC)C(=O)N[C@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1,[M+H]+,540189,540191,339.21794,12,20.0,CCN(CC)C(=O)N[C@H]1C=C2c3c4c(c[nH]c4ccc3)C[C@H]2N(C)C1,7 +pos,val,1182,POS-C008028,CCN(CC)C(=O)c1ccc(-c2cc(NCCCN3CCCCC3)c3ccccc3n2)cc1,[M+H]+,400211,400213,445.29619,32,60.0,CCN(CC)C(=O)c1ccc(-c2nc3ccccc3c(NCCCN3CCCCC3)c2)cc1,7 +pos,val,1183,POS-C008034,CCN(CC)C(=O)c1ccc(O)c(OC)c1,[M+H]+,30970,30972,224.12812,27,30.0,CCN(CC)C(=O)c1cc(OC)c(O)cc1,15 +pos,val,1184,POS-C008043,CCN(CC)C(=O)c1cccnc1N1CCNC(c2ccccc2)C1,[M+H]+,540262,540264,339.21794,103,60.0,CCN(CC)C(=O)c1cccnc1N1CCNC(c2ccccc2)C1,7 +pos,val,1185,POS-C008053,CCN(CC)C1CCN(C(=O)c2cccc(=O)[nH]2)C1,[M+H]+,76689,76691,264.17065,25,20.0,CCN(CC)C1CCN(C(=O)c2cccc(=O)[nH]2)C1,4 +pos,val,1186,POS-C008061,CCN(CC)CC(=O)Nc1sc2c(c1C#N)CCCCC2,[M+H]+,151245,151247,306.16346,8,60.0,CCN(CC)CC(=O)Nc1sc2c(c1C#N)CCCCC2,4 +pos,val,1187,POS-C008064,CCN(CC)CC(=O)OC1CCN(c2ccc(/C=C(\C#N)c3ccc(OC)c(OC)c3)s2)CC1,[M+H]+,388510,388512,484.22645,150,60.0,CCN(CC)CC(=O)OC1CCN(c2ccc(/C=C(\C#N)c3cc(OC)c(OC)cc3)s2)CC1,7 +pos,val,1188,POS-C008070,CCN(CC)CCC(=O)N1N=C(c2c(-c3ccccc3)c3cc(Br)ccc3[nH]c2=O)CC1c1ccc(Br)cc1,[M+H]+,408569,408571,649.08083,4,20.0,CCN(CC)CCC(=O)N1N=C(c2c(-c3ccccc3)c3c(ccc(Br)c3)[nH]c2=O)CC1c1ccc(Br)cc1,4 +pos,val,1189,POS-C008071,CCN(CC)CCC(=O)Nc1sc(-c2ccccc2)cc1C(=O)OC,[M+H]+,264299,264301,361.15804,5,60.0,CCN(CC)CCC(=O)Nc1sc(-c2ccccc2)cc1C(=O)OC,7 +pos,val,1190,POS-C008075,CCN(CC)CCCCNc1ncc2cc(-c3cc(OC)cc(OC)c3)c(NC(=O)NC(C)(C)C)nc2n1,[M+H]+,401093,401095,524.33436,11,20.0,CCN(CC)CCCCNc1nc2nc(NC(=O)NC(C)(C)C)c(-c3cc(OC)cc(OC)c3)cc2cn1,4 +pos,val,1191,POS-C008083,CCN(CC)CCCNc1ccnc2cc(Cl)ccc12,[M+H]+,147687,147689,292.1575,23,45.0,CCN(CC)CCCNc1c2ccc(Cl)cc2ncc1,4 +pos,val,1192,POS-C008088,CCN(CC)CCN1C(=O)c2ccccc2NC1c1cccc(F)c1,[M+H]+,291970,291972,342.19762,15,60.0,CCN(CC)CCN1C(=O)c2ccccc2NC1c1cccc(F)c1,14 +pos,val,1193,POS-C008090,CCN(CC)CCNC(=O)N1c2ccccc2Sc2ccccc21,[M+H]+,262597,262599,342.16346,8,60.0,CCN(CC)CCNC(=O)N1c2ccccc2Sc2ccccc21,7 +pos,val,1194,POS-C008098,CCN(CC)CCNC(=O)c1ccc(CN2CC(=O)N3CCCCC3C2=O)cc1,[M+H]+,346123,346125,401.25472,71,20.0,CCN(CC)CCNC(=O)c1ccc(CN2CC(=O)N3CCCCC3C2=O)cc1,4 +pos,val,1195,POS-C008103,CCN(CC)CCNC(=O)c1ccc2cc(N)ccc2n1,[M+H]+,148824,148826,287.18664,62,20.0,CCN(CC)CCNC(=O)c1ccc2cc(N)ccc2n1,6 +pos,val,1196,POS-C008105,CCN(CC)CCNS(=O)(=O)c1c(C)c(C)cc2nsnc12,[M+H]+,511501,511503,343.12569,35,20.0,CCN(CC)CCNS(=O)(=O)c1c(C)c(C)cc2nsnc12,15 +pos,val,1197,POS-C008110,CCN(CC)CCOC(=O)C(O)(c1ccccc1)c1ccccc1,[M+H]+,295945,295947,328.19072,22,60.0,CCN(CC)CCOC(=O)C(O)(c1ccccc1)c1ccccc1,12 +pos,val,1198,POS-C008112,CCN(CC)CCOC(=O)C(c1ccccc1)c1ccccc1,[M+H]+,295819,295821,312.19581,22,20.0,CCN(CC)CCOC(=O)C(c1ccccc1)c1ccccc1,15 +pos,val,1199,POS-C008120,CCN(CC)CCO[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1,[M+H]+,382873,382875,388.32101,29,60.0,CCN(CC)CCO[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1,7 +pos,val,1200,POS-C008124,CCN(CC)CCOc1ccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)cc1,[M+H]+,385584,385586,512.16146,21,20.0,CCN(CC)CCOc1ccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)cc1,7 +pos,val,1201,POS-C008128,CCN(CC)CCc1nc(-c2ccccc2)no1,[M+H]+,454992,454994,246.16009,60,20.0,CCN(CC)CCc1nc(-c2ccccc2)no1,11 +pos,val,1202,POS-C008142,CCN(CC)Cc1nnc2sc(-c3ccc4ccccc4n3)nn12,[M+H]+,173484,173486,339.13864,7,20.0,CCN(CC)Cc1nnc2sc(-c3ccc4ccccc4n3)nn12,7 +pos,val,1203,POS-C008155,CCN(CC)S(=O)(=O)c1ccc(N2CCN(CCO)CC2)nc1,[M+H]+,114922,114924,343.17984,28,30.0,CCN(CC)S(=O)(=O)c1ccc(N2CCN(CCO)CC2)nc1,7 +pos,val,1204,POS-C008170,CCN(CC)c1ccc(-c2nc3cc(C(=O)NC)ccc3n2Cc2ccn(CC)n2)cn1,[M+H]+,369802,369804,432.25063,29,45.0,CCN(CC)c1ncc(-c2nc3c(ccc(C(=O)NC)c3)n2Cc2nn(CC)cc2)cc1,7 +pos,val,1205,POS-C008174,CCN(CC)c1ccc(/C=N/NC(=O)c2ccc(O)cc2)cc1,[M+H]+,530485,530487,312.17065,23,20.0,CCN(CC)c1ccc(/C=N/NC(=O)c2ccc(O)cc2)cc1,4 +pos,val,1206,POS-C008179,CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2cc(S(=O)(=O)O)ccc2S(=O)(=O)[O-])cc1,[M+H]+,394600,394602,545.17746,7,45.0,CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2c(S(=O)(=O)[O-])ccc(S(=O)(=O)O)c2)cc1,4 +pos,val,1207,POS-C008184,CCN(CC)c1ccc(C=O)cc1,[M+H]+,504646,504648,178.12264,47,30.0,CCN(CC)c1ccc(C=O)cc1,7 +pos,val,1208,POS-C008186,CCN(CC)c1ccc(N2CCN(C(=O)Cn3cccn3)CC2)nn1,[M+H]+,195156,195158,344.21933,68,20.0,CCN(CC)c1ccc(N2CCN(C(=O)Cn3cccn3)CC2)nn1,12 +pos,val,1209,POS-C008211,CCN(CC)c1ncc2c(n1)CCC(C(=O)NCc1cccc(OC)c1)C2,[M+H]+,324205,324207,369.2285,56,20.0,CCN(CC)c1ncc2CC(C(=O)NCc3cc(OC)ccc3)CCc2n1,7 +pos,val,1210,POS-C008216,CCN(CC1CCCO1)C(=S)NC(=O)c1ccc(OC)c(I)c1,[M+H]+,145232,145234,449.03904,150,20.0,CCN(CC1CCCO1)C(=S)NC(=O)c1cc(I)c(OC)cc1,4 +pos,val,1211,POS-C008217,CCN(CCC(=O)O)S(=O)(=O)c1ccc(C)c(C)c1,[M+H]+,50778,50780,286.11075,58,20.0,CCN(CCC(=O)O)S(=O)(=O)c1cc(C)c(C)cc1,4 +pos,val,1212,POS-C008226,CCN(CCCc1ccccc1)CCCc1ccccc1,[M+H]+,297764,297766,282.22163,19,45.0,CCN(CCCc1ccccc1)CCCc1ccccc1,15 +pos,val,1213,POS-C008227,CCN(CCCl)Cc1ccccc1Br,[M+H]+,16143,16145,276.01491,13,20.0,CCN(CCCl)Cc1ccccc1Br,4 +pos,val,1214,POS-C008235,CCN(CCO)CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2c1,[M+H]+,387191,387193,508.24669,23,60.0,CCN(CCO)CCCOc1cc2c(cc1)c(Nc1n[nH]c(CC(=O)Nc3cc(F)ccc3)c1)ncn2,4 +pos,val,1215,POS-C008241,CCN(CCc1cn(-c2cncc(C(=O)O)c2)nn1)C(=O)c1cncc(F)c1,[M+H]+,528715,528717,385.14189,81,30.0,CCN(CCc1cn(-c2cncc(C(=O)O)c2)nn1)C(=O)c1cc(F)cnc1,7 +pos,val,1216,POS-C008255,CCN(Cc1ccccc1)C(=O)c1csc(-c2cnccn2)n1,[M+H]+,165570,165572,325.11176,11,60.0,CCN(Cc1ccccc1)C(=O)c1csc(-c2cnccn2)n1,7 +pos,val,1217,POS-C008266,CCN(c1cc(Br)cc(C(=O)O)c1C)C1CCOCC1,[M+H]+,105120,105122,342.06993,35,30.0,CCN(c1cc(Br)cc(C(=O)O)c1C)C1CCOCC1,4 +pos,val,1218,POS-C008272,CCN(c1ccsc1C(=O)N1CCSCC1)S(=O)(=O)c1ccccc1,[M+H]+,180307,180309,397.07088,81,60.0,CCN(c1c(C(=O)N2CCSCC2)scc1)S(=O)(=O)c1ccccc1,4 +pos,val,1219,POS-C008286,CCN1C(=O)CCC(C(=O)O)C1c1cnn(C)c1,[M+H]+,30454,30456,252.13427,69,60.0,CCN1C(=O)CCC(C(=O)O)C1c1cn(C)nc1,7 +pos,val,1220,POS-C008291,CCN1C(=O)CCc2cc(NC(=O)Cc3ccccc3Cl)ccc21,[M+H]+,248234,248236,343.12078,38,60.0,CCN1C(=O)CCc2cc(NC(=O)Cc3ccccc3Cl)ccc21,4 +pos,val,1221,POS-C008295,CCN1C(=O)CNc2ncc(-c3ccc(-c4ncn[nH]4)nc3C)nc21,[M+H]+,128992,128994,337.15198,69,20.0,CCN1C(=O)CNc2ncc(-c3c(C)nc(-c4ncn[nH]4)cc3)nc21,9 +pos,val,1222,POS-C008303,CCN1C(=O)C[C@H](C(=O)O)[C@H]1c1nccn1C,[M+H]+,16407,16409,238.11862,27,60.0,CCN1C(=O)C[C@H](C(=O)O)[C@H]1c1nccn1C,7 +pos,val,1223,POS-C008304,CCN1C(=O)Cc2cc(C(=O)NC3CCCCCC3)ccc21,[M+H]+,230678,230680,301.19105,98,30.0,CCN1C(=O)Cc2cc(C(=O)NC3CCCCCC3)ccc21,7 +pos,val,1224,POS-C008309,CCN1C(=O)Cc2cc(NC(=O)c3c(F)cccc3Cl)ccc21,[M+H]+,465722,465724,333.08006,28,60.0,CCN1C(=O)Cc2cc(NC(=O)c3c(F)cccc3Cl)ccc21,4 +pos,val,1225,POS-C008310,CCN1C(=O)Cc2cc(NS(=O)(=O)c3c(C)nn(C)c3C)ccc21,[M+H]+,144040,144042,349.13289,95,20.0,CCN1C(=O)Cc2cc(NS(=O)(=O)c3c(C)nn(C)c3C)ccc21,9 +pos,val,1226,POS-C008321,CCN1C(=O)c2cccnc2Sc2cc(CNC(=O)C3COc4ccccc4O3)ccc21,[M+H]+,363117,363119,448.13255,150,20.0,CCN1C(=O)c2cccnc2Sc2cc(CNC(=O)C3COc4ccccc4O3)ccc21,4 +pos,val,1227,POS-C008330,CCN1CC(C(=O)O)CC1=O,[M+H]+,431526,431528,158.08117,40,15.0,CCN1CC(C(=O)O)CC1=O,7 +pos,val,1228,POS-C008344,CCN1CCC(NC(=O)c2cnc(-c3ccccn3)s2)CC1,[M+H]+,519687,519689,317.14306,31,60.0,CCN1CCC(NC(=O)c2cnc(-c3ccccn3)s2)CC1,7 +pos,val,1229,POS-C008358,CCN1CCCC1CNC(=O)CC1(n2cccc2)CCOCC1,[M+H]+,237342,237344,320.23325,30,60.0,CCN1CCCC1CNC(=O)CC1(n2cccc2)CCOCC1,6 +pos,val,1230,POS-C008362,CCN1CCCC1CNC(=O)c1cc(OC)c(OC)c(OC)c1,[M+H]+,195702,195704,323.19653,5,20.0,CCN1CCCC1CNC(=O)c1cc(OC)c(OC)c(OC)c1,7 +pos,val,1231,POS-C008369,CCN1CCCC1CNCc1ccc(OCC(N)=O)c(OC)c1,[M+H]+,196537,196539,322.21252,16,30.0,CCN1CCCC1CNCc1ccc(OCC(N)=O)c(OC)c1,4 +pos,val,1232,POS-C008374,CCN1CCCCC1CNC(=O)NCC(CO)c1ccc(F)cc1,[M+H]+,477319,477321,338.22383,14,20.0,CCN1CCCCC1CNC(=O)NCC(CO)c1ccc(F)cc1,7 +pos,val,1233,POS-C008377,CCN1CCC[C@H]1CNC(=O)c1c(O)c(Cl)cc(Cl)c1OC,[M+H]+,105136,105138,347.09237,50,20.0,CCN1CCC[C@H]1CNC(=O)c1c(O)c(Cl)cc(Cl)c1OC,7 +pos,val,1234,POS-C008378,CCN1CCC[C@H]1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC,[M+H]+,112701,112703,342.1482,121,20.0,CCN1CCC[C@H]1CNC(=O)c1c(OC)ccc(S(N)(=O)=O)c1,15 +pos,val,1235,POS-C008386,CCN1CCN(C(=O)CC2CCN(c3nnnn3C)CC2)CC1,[M+H]+,115091,115093,322.23498,34,20.0,CCN1CCN(C(=O)CC2CCN(c3nnnn3C)CC2)CC1,7 +pos,val,1236,POS-C008388,CCN1CCN(C(=O)COc2cccc(C(C)C)c2)CC12CCOC2,[M+H]+,300932,300934,347.23292,7,60.0,CCN1CCN(C(=O)COc2cccc(C(C)C)c2)CC12CCOC2,7 +pos,val,1237,POS-C008392,CCN1CCN(C(=O)NCCS(=O)(=O)c2ccc(Cl)cc2)CC1,[M+H]+,109915,109917,360.11432,14,15.0,CCN1CCN(C(=O)NCCS(=O)(=O)c2ccc(Cl)cc2)CC1,4 +pos,val,1238,POS-C008394,CCN1CCN(C(=O)NCCn2ccnc2)CC1,[M+H]+,33109,33111,252.18189,77,20.0,CCN1CCN(C(=O)NCCn2ccnc2)CC1,4 +pos,val,1239,POS-C008395,CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)C(=O)C1=O,[M+H]+,378500,378502,646.14968,55,20.0,CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)C(=O)C1=O,22 +pos,val,1240,POS-C008407,CCN1CCN(C(c2cccnc2)c2cc(Cl)c3cccnc3c2O)CC1,[M+H]+,315095,315097,383.16332,14,20.0,CCN1CCN(C(c2cnccc2)c2cc(Cl)c3cccnc3c2O)CC1,4 +pos,val,1241,POS-C008409,CCN1CCN(C2CCN(C(=O)Cc3ccco3)C2)CC1,[M+H]+,153551,153553,292.20195,40,20.0,CCN1CCN(C2CCN(C(=O)Cc3ccco3)C2)CC1,7 +pos,val,1242,POS-C008413,CCN1CCN(C2CCN(C(=O)c3cccc(C4CCOC4)c3)CC2)C1=O,[M+H]+,325214,325216,372.22817,14,30.0,CCN1CCN(C2CCN(C(=O)c3cccc(C4CCOC4)c3)CC2)C1=O,7 +pos,val,1243,POS-C008416,CCN1CCN(CC#CCOC2CCN(c3nc4cnccc4s3)CC2)CC1,[M+H]+,325453,325455,400.21656,24,45.0,CCN1CCN(CC#CCOC2CCN(c3nc4cnccc4s3)CC2)CC1,7 +pos,val,1244,POS-C008419,CCN1CCN(CC(O)COc2cccc3ccccc23)CC1,[M+H]+,536183,536185,315.2067,47,60.0,CCN1CCN(CC(O)COc2cccc3ccccc23)CC1,7 +pos,val,1245,POS-C008422,CCN1CCN(CCNC(=O)Cn2c(=O)n(-c3ccc(F)cc3)c3ncccc32)CC1,[M+H]+,546100,546102,427.22523,15,20.0,CCN1CCN(CCNC(=O)Cn2c(=O)n(-c3ccc(F)cc3)c3ncccc32)CC1,7 +pos,val,1246,POS-C008424,CCN1CCN(Cc2ccc(-c3cc4c(N[C@H](C)c5ccccc5)ncnc4[nH]3)cc2)CC1,[M+H]+,394672,394674,441.27612,20,60.0,CCN1CCN(Cc2ccc(-c3cc4c(ncnc4N[C@H](C)c4ccccc4)[nH]3)cc2)CC1,4 +pos,val,1247,POS-C008427,CCN1CCN(Cc2ccc(N)cc2C(F)(F)F)CC1,[M+H]+,75157,75159,288.16821,14,60.0,CCN1CCN(Cc2ccc(N)cc2C(F)(F)F)CC1,7 +pos,val,1248,POS-C008428,CCN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4cc(NC)ncn4)cc3)cc2C(F)(F)F)CC1,[M+H]+,387176,387178,530.24858,8,20.0,CCN1CCN(Cc2c(C(F)(F)F)cc(NC(=O)Nc3ccc(Oc4ncnc(NC)c4)cc3)cc2)CC1,4 +pos,val,1249,POS-C008440,CCN1CCN(c2c(Cl)cccc2NC(=O)C(C)(C)C)CC1,[M+H]+,195365,195367,324.18372,20,20.0,CCN1CCN(c2c(NC(=O)C(C)(C)C)cccc2Cl)CC1,15 +pos,val,1250,POS-C008444,CCN1CCN(c2cc(=O)n(-c3cccc(C)c3)c(=O)[nH]2)CC1,[M+H]+,187966,187968,315.18155,99,20.0,CCN1CCN(c2cc(=O)n(-c3cccc(C)c3)c(=O)[nH]2)CC1,7 +pos,val,1251,POS-C008454,CCN1CCN(c2ncc(-c3cc(=O)nc(Nc4cc(Cl)cc(Cl)c4)[nH]3)c(C)n2)CC1,[M+H]+,314984,314986,460.14139,23,60.0,CCN1CCN(c2ncc(-c3cc(=O)nc(Nc4cc(Cl)cc(Cl)c4)[nH]3)c(C)n2)CC1,4 +pos,val,1252,POS-C008459,CCN1CC[C@H]2OCCN(C(=O)c3ccccc3-n3cccn3)[C@H]2C1,[M+H]+,265204,265206,341.1972,17,60.0,CCN1CC[C@H]2OCCN(C(=O)c3ccccc3-n3cccn3)[C@H]2C1,7 +pos,val,1253,POS-C008463,CCN1CCc2c(sc(NC(=O)c3cccs3)c2C(N)=O)C1,[M+H]+,96503,96505,336.08349,10,60.0,CCN1CCc2c(sc(NC(=O)c3cccs3)c2C(N)=O)C1,7 +pos,val,1254,POS-C008485,CCN1C[C@]2(OC(=O)c3ccccc3NC(C)=O)CC[C@H](OC)[C@]34C1[C@](O)(C[C@H]23)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@]1(O)[C@H]2OC,[M+H]+,411462,411464,601.31196,114,20.0,CCN1C[C@]2(OC(=O)c3ccccc3NC(C)=O)CC[C@H](OC)[C@]34C1[C@](O)(C[C@H]23)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@]1(O)[C@H]2OC,7 +pos,val,1255,POS-C008487,CCN=C1Nc2ccc(Cl)cc2C(C)(c2ccccc2)O1,[M+H]+,467322,467324,301.11022,43,60.0,CCN=C1Nc2c(cc(Cl)cc2)C(C)(c2ccccc2)O1,28 +pos,val,1256,POS-C008491,CCN=C1SC(CC(=O)Nc2ccc(C(C)=O)cc2)C(=O)N1CC,[M+H]+,183788,183790,348.13764,76,45.0,CCN=C1SC(CC(=O)Nc2ccc(C(C)=O)cc2)C(=O)N1CC,7 +pos,val,1257,POS-C008493,CCNC(=O)/C=C/c1cccc(Br)c1,[M+H]+,12419,12421,254.0175,22,20.0,CCNC(=O)/C=C/c1cc(Br)ccc1,4 +pos,val,1258,POS-C008498,CCNC(=O)C1CN(C(=O)c2nnc(-c3ccccc3)o2)C1,[M+H]+,457514,457516,301.12952,27,60.0,CCNC(=O)C1CN(C(=O)c2nnc(-c3ccccc3)o2)C1,7 +pos,val,1259,POS-C008507,CCNC(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(F)cc1,[M+H]+,174787,174789,367.11223,115,20.0,CCNC(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(F)cc1,7 +pos,val,1260,POS-C008530,CCNC(=O)N1CCN(C(=O)c2cc(Cl)ccc2F)CC1,[M+H]+,454411,454413,314.10661,18,15.0,CCNC(=O)N1CCN(C(=O)c2c(F)ccc(Cl)c2)CC1,4 +pos,val,1261,POS-C008532,CCNC(=O)N1CCN(C(=O)c2cccc(-n3ccnn3)c2)CC1,[M+H]+,144342,144344,329.17205,57,60.0,CCNC(=O)N1CCN(C(=O)c2cc(-n3ccnn3)ccc2)CC1,4 +pos,val,1262,POS-C008551,CCNC(=O)Nc1cccc(F)c1C(=O)O,[M+H]+,1413,1415,227.08265,18,20.0,CCNC(=O)Nc1c(C(=O)O)c(F)ccc1,4 +pos,val,1263,POS-C008571,CCNC(=O)c1cnn(-c2ccc(-c3nc(CC)no3)cn2)c1C,[M+H]+,136183,136185,327.1564,11,20.0,CCNC(=O)c1cnn(-c2ccc(-c3nc(CC)no3)cn2)c1C,9 +pos,val,1264,POS-C008579,CCNC(=S)N/N=C/c1cccc(OCc2c(F)cccc2Cl)c1,[M+H]+,166091,166093,366.08376,58,60.0,CCNC(=S)N/N=C/c1cc(OCc2c(F)cccc2Cl)ccc1,4 +pos,val,1265,POS-C008594,CCNCc1ccccc1NC(=O)[C@H]1OCCO[C@H]1C,[M+H]+,110274,110276,279.17032,27,30.0,CCNCc1ccccc1NC(=O)[C@H]1OCCO[C@H]1C,7 +pos,val,1266,POS-C008597,CCNS(=O)(=O)NC(=O)c1csc(CN(CCCc2ccccc2)C(=O)c2cc(OC)c(C)c(OC)c2)n1,[M+H]+,388284,388286,561.1836,12,60.0,CCNS(=O)(=O)NC(=O)c1csc(CN(CCCc2ccccc2)C(=O)c2cc(OC)c(C)c(OC)c2)n1,2 +pos,val,1267,POS-C008598,CCNS(=O)(=O)c1cc(-c2c(CC)noc2NC(C)=O)ccc1C,[M+H]+,145977,145979,352.13255,107,20.0,CCNS(=O)(=O)c1c(C)ccc(-c2c(NC(C)=O)onc2CC)c1,4 +pos,val,1268,POS-C008606,CCNS(=O)(=O)c1ccc2c(c1)N(C(=O)Cc1ccc(OC)cn1)CC2,[M+H]+,530691,530693,376.13255,19,20.0,CCNS(=O)(=O)c1cc2c(cc1)CCN2C(=O)Cc1ncc(OC)cc1,7 +pos,val,1269,POS-C008610,CCN[C@H](Cc1ccccc1)[C@H]1CCCO1,[M+H]+,77492,77494,220.16959,31,30.0,CCN[C@H](Cc1ccccc1)[C@H]1CCCO1,7 +pos,val,1270,POS-C008615,CCNc1cc(C)nc(N2CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)n1,[M+H]+,368231,368233,402.22884,13,20.0,CCNc1cc(C)nc(N2CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)n1,7 +pos,val,1271,POS-C008618,CCNc1cc(C)nc(N2CCN(Cc3csc(C)n3)CC2)n1,[M+H]+,153125,153127,333.18559,36,60.0,CCNc1cc(C)nc(N2CCN(Cc3csc(C)n3)CC2)n1,7 +pos,val,1272,POS-C008629,CCNc1cc(NCCNC(=O)c2ccc3c(c2)OCO3)nc(C)n1,[M+H]+,525845,525847,344.17172,21,60.0,CCNc1cc(NCCNC(=O)c2ccc3c(c2)OCO3)nc(C)n1,7 +pos,val,1273,POS-C008630,CCNc1cc(NCCNC(=O)c2sc(C)nc2C)nc(C)n1,[M+H]+,111545,111547,335.16486,23,60.0,CCNc1cc(NCCNC(=O)c2sc(C)nc2C)nc(C)n1,7 +pos,val,1274,POS-C008657,CCNc1nc(NCC)nc(N/N=C/c2ccc(OC)cc2)n1,[M+H]+,109286,109288,316.18803,99,60.0,CCNc1nc(NCC)nc(N/N=C/c2ccc(OC)cc2)n1,7 +pos,val,1275,POS-C008679,CCNc1scnc1C(=O)O,[M+H]+,430648,430650,173.03792,83,60.0,CCNc1c(C(=O)O)ncs1,7 +pos,val,1276,POS-C008680,CCOC(=O)/C(=C(/O)C(C)Cl)c1nc(C)cs1,[M+H]+,15519,15521,276.04557,55,60.0,CCOC(=O)/C(=C(/O)C(C)Cl)c1nc(C)cs1,7 +pos,val,1277,POS-C008700,CCOC(=O)C(CC)Sc1nnc(-c2c[nH]c3ccccc23)n1C,[M+H]+,524991,524993,345.13797,31,20.0,CCOC(=O)C(CC)Sc1nnc(-c2c[nH]c3ccccc23)n1C,7 +pos,val,1278,POS-C008706,CCOC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1ccccc1Br,[M+H]+,278988,278990,415.06518,22,20.0,CCOC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1ccccc1Br,4 +pos,val,1279,POS-C008712,CCOC(=O)C(NC(C)=O)(c1ccccc1)C(F)(F)F,[M+H]+,41688,41690,290.09985,77,20.0,CCOC(=O)C(NC(C)=O)(c1ccccc1)C(F)(F)F,4 +pos,val,1280,POS-C008720,CCOC(=O)C1=C(C)NC(=O)NC1c1c(C)nn(-c2ccc(C)cc2)c1Cl,[M+H]+,255008,255010,389.13749,40,30.0,CCOC(=O)C1=C(C)NC(=O)NC1c1c(C)nn(-c2ccc(C)cc2)c1Cl,7 +pos,val,1281,POS-C008725,CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc(Cl)c1Cl,[M+H]+,212332,212334,384.07639,58,20.0,CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1c(Cl)c(Cl)ccc1,9 +pos,val,1282,POS-C008729,CCOC(=O)C1=C(C)NC(c2ccccc2)=C(C(=O)OCc2ccccc2)C1C#Cc1ccccc1,[M+H]+,408372,408374,478.20128,126,20.0,CCOC(=O)C1=C(C)NC(c2ccccc2)=C(C(=O)OCc2ccccc2)C1C#Cc1ccccc1,4 +pos,val,1283,POS-C008731,CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1cn(-c2ccccc2)nn1,[M+H]+,356190,356192,407.20777,22,30.0,CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1cn(-c2ccccc2)nn1,4 +pos,val,1284,POS-C008733,CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cnn(CC)c1C,[M+H]+,267215,267217,344.19687,6,20.0,CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cnn(CC)c1C,4 +pos,val,1285,POS-C008736,CCOC(=O)C1=C(CC)NC2=C(C(=O)CCC2)C1c1cc2c(cc1Br)OCO2,[M+H]+,542075,542077,448.07541,14,20.0,CCOC(=O)C1=C(CC)NC2=C(C(=O)CCC2)C1c1cc2c(cc1Br)OCO2,4 +pos,val,1286,POS-C008737,CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl,[M+H]+,294346,294348,409.15248,45,20.0,CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl,29 +pos,val,1287,POS-C008745,CCOC(=O)C1=C(N)Oc2cc(O)ccc2C1c1ccccc1,[M+H]+,208302,208304,312.12303,38,20.0,CCOC(=O)C1=C(N)Oc2cc(O)ccc2C1c1ccccc1,4 +pos,val,1288,POS-C008746,CCOC(=O)C1=C(NC(=O)Cc2ccccc2)c2ccccc2CC12CCCC2,[M+H]+,495111,495113,390.20637,95,20.0,CCOC(=O)C1=C(NC(=O)Cc2ccccc2)c2ccccc2CC12CCCC2,4 +pos,val,1289,POS-C008747,CCOC(=O)C1=CC(OC(CC)CC)C(NC(C)=O)C(N)C1,[M+H]+,154885,154887,313.21218,142,20.0,CCOC(=O)C1=CC(OC(CC)CC)C(NC(C)=O)C(N)C1,15 +pos,val,1290,POS-C008755,CCOC(=O)C1C(c2cccs2)NC(=O)NC1(O)C(F)(F)F,[M+H]+,25293,25295,339.06209,21,30.0,CCOC(=O)C1C(c2cccs2)NC(=O)NC1(O)C(F)(F)F,7 +pos,val,1291,POS-C008756,CCOC(=O)C1C2NC(=S)N(C)[C@]1(C)Oc1ccccc12,[M+H]+,99402,99404,307.11109,25,30.0,CCOC(=O)C1C2NC(=S)N(C)[C@]1(C)Oc1ccccc12,7 +pos,val,1292,POS-C008761,CCOC(=O)C1CCC(N(Cc2ccccc2)Cc2ccccc2)CC1,[M+H]+,359110,359112,352.2271,69,20.0,CCOC(=O)C1CCC(N(Cc2ccccc2)Cc2ccccc2)CC1,7 +pos,val,1293,POS-C008781,CCOC(=O)C1CCCN1C(=O)c1sc2ccccc2c1Cl,[M+H]+,516676,516678,338.06122,22,20.0,CCOC(=O)C1CCCN1C(=O)c1sc2ccccc2c1Cl,7 +pos,val,1294,POS-C008782,CCOC(=O)C1CCN(C(=O)C(C)Oc2cccc(Cl)c2)CC1,[M+H]+,469897,469899,340.13101,49,20.0,CCOC(=O)C1CCN(C(=O)C(C)Oc2cccc(Cl)c2)CC1,7 +pos,val,1295,POS-C008790,CCOC(=O)C1CCN(C(=O)NC2CC(=O)N(c3ccc(OC)c(OC)c3)C2)CC1,[M+H]+,325313,325315,420.21291,33,30.0,CCOC(=O)C1CCN(C(=O)NC2CC(=O)N(c3ccc(OC)c(OC)c3)C2)CC1,7 +pos,val,1296,POS-C008797,CCOC(=O)C1CCN(C(=O)c2cn3cc(C)ccc3n2)CC1,[M+H]+,183485,183487,316.16557,14,45.0,CCOC(=O)C1CCN(C(=O)c2cn3cc(C)ccc3n2)CC1,7 +pos,val,1297,POS-C008810,CCOC(=O)C1CCN(c2c(C#N)cnc3cc(OC)ccc23)CC1,[M+H]+,256444,256446,340.16557,102,60.0,CCOC(=O)C1CCN(c2c(C#N)cnc3cc(OC)ccc23)CC1,4 +pos,val,1298,POS-C008812,CCOC(=O)C1CCN(c2ccc(-n3cccn3)nn2)CC1,[M+H]+,103928,103930,302.16115,36,45.0,CCOC(=O)C1CCN(c2ccc(-n3cccn3)nn2)CC1,4 +pos,val,1299,POS-C008815,CCOC(=O)C1CCN(c2nc(-c3ccc(Cl)cc3)nc3ccccc23)CC1,[M+H]+,333353,333355,396.14733,45,60.0,CCOC(=O)C1CCN(c2nc(-c3ccc(Cl)cc3)nc3ccccc23)CC1,5 +pos,val,1300,POS-C008820,CCOC(=O)C1CCc2sc3ncn(CC(=O)c4ccc(F)cc4)c(=O)c3c21,[M+H]+,276518,276520,401.09658,65,20.0,CCOC(=O)C1CCc2c1c1c(ncn(CC(=O)c3ccc(F)cc3)c1=O)s2,4 +pos,val,1301,POS-C008834,CCOC(=O)CCC(=O)N1CCC(Cn2nc(C)cc2C)CC1,[M+H]+,196554,196556,322.21252,20,20.0,CCOC(=O)CCC(=O)N1CCC(Cn2nc(C)cc2C)CC1,7 +pos,val,1302,POS-C008860,CCOC(=O)CCN(C(=O)c1ccc2c(c1)nc(CNc1ccc(C#N)cc1)n2C)c1ccccn1,[M+H]+,391796,391798,483.21391,6,20.0,CCOC(=O)CCN(C(=O)c1cc2c(cc1)n(C)c(CNc1ccc(C#N)cc1)n2)c1ccccn1,15 +pos,val,1303,POS-C008867,CCOC(=O)CCc1c(C)nc2nc(-c3ccccc3)[nH]n2c1=O,[M+H]+,172568,172570,327.14517,11,20.0,CCOC(=O)CCc1c(C)nc2nc(-c3ccccc3)[nH]n2c1=O,4 +pos,val,1304,POS-C008873,CCOC(=O)CN1CCC(N2CC(=O)N(c3ccccc3)C2=O)CC1,[M+H]+,531105,531107,346.17613,41,45.0,CCOC(=O)CN1CCC(N2CC(=O)N(c3ccccc3)C2=O)CC1,7 +pos,val,1305,POS-C008874,CCOC(=O)CN1CCC(OC2CC(NC(=O)OC(C)(C)C)C2)CC1,[M+H]+,238091,238093,357.2384,14,30.0,CCOC(=O)CN1CCC(OC2CC(NC(=O)OC(C)(C)C)C2)CC1,7 +pos,val,1306,POS-C008875,CCOC(=O)CN1CCC(c2nn(C)c(=O)n2-c2ccccc2)CC1,[M+H]+,231736,231738,345.19212,25,20.0,CCOC(=O)CN1CCC(c2nn(C)c(=O)n2-c2ccccc2)CC1,5 +pos,val,1307,POS-C008892,CCOC(=O)COc1ccc2c(=O)cc(-c3ccccc3)oc2c1,[M+H]+,242303,242305,325.10705,9,45.0,CCOC(=O)COc1cc2c(cc1)c(=O)cc(-c1ccccc1)o2,7 +pos,val,1308,POS-C008914,CCOC(=O)Cc1nc2ccc(N3CCN(C)CC3)cc2[nH]1,[M+H]+,149129,149131,303.18155,86,60.0,CCOC(=O)Cc1nc2ccc(N3CCN(C)CC3)cc2[nH]1,9 +pos,val,1309,POS-C008915,CCOC(=O)Cc1nnc2c(N(CC)c3ccccc3)nc3nonc3n12,[M+H]+,169335,169337,368.14656,150,60.0,CCOC(=O)Cc1nnc2c(N(CC)c3ccccc3)nc3nonc3n12,4 +pos,val,1310,POS-C008916,CCOC(=O)Cn1c(-c2cc(C)ccc2C)csc1=Nc1ccc(F)cc1,[M+H]+,310626,310628,385.13805,3,20.0,CCOC(=O)Cn1c(-c2cc(C)ccc2C)csc1=Nc1ccc(F)cc1,15 +pos,val,1311,POS-C008918,CCOC(=O)Cn1cc(S(=O)(=O)N2CCCCC2)ccc1=O,[M+H]+,75614,75616,329.11657,97,20.0,CCOC(=O)Cn1cc(S(=O)(=O)N2CCCCC2)ccc1=O,7 +pos,val,1312,POS-C008925,CCOC(=O)N1C=CC(C)=CC2C(N3C(=O)c4ccccc4C3=O)C(=O)N21,[M+H]+,243787,243789,368.1241,50,60.0,CCOC(=O)N1C=CC(C)=CC2C(N3C(=O)c4ccccc4C3=O)C(=O)N21,4 +pos,val,1313,POS-C008937,CCOC(=O)N1CCC(NCCNC(=O)c2ccccc2C)CC1,[M+H]+,236063,236065,334.21252,30,20.0,CCOC(=O)N1CCC(NCCNC(=O)c2ccccc2C)CC1,7 +pos,val,1314,POS-C008939,CCOC(=O)N1CCC(Oc2ccc(Br)cn2)C1,[M+H]+,27238,27240,315.03388,29,20.0,CCOC(=O)N1CCC(Oc2ccc(Br)cn2)C1,4 +pos,val,1315,POS-C008962,CCOC(=O)N1CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)CC1,[M+H]+,230189,230191,446.11471,23,60.0,CCOC(=O)N1CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)CC1,4 +pos,val,1316,POS-C008977,CCOC(=O)NC(=O)c1ccsc1NC(=O)c1ccc([N+](=O)[O-])s1,[M+H]+,37207,37209,370.0162,5,20.0,CCOC(=O)NC(=O)c1c(NC(=O)c2ccc([N+](=O)[O-])s2)scc1,4 +pos,val,1317,POS-C008980,CCOC(=O)NCC1CC(=O)N(c2ccc3c(c2)OCO3)C1,[M+H]+,99721,99723,307.12885,150,20.0,CCOC(=O)NCC1CC(=O)N(c2cc3c(cc2)OCO3)C1,9 +pos,val,1318,POS-C008983,CCOC(=O)NNc1nncc2ccccc12,[M+H]+,13626,13628,233.1033,150,20.0,CCOC(=O)NNc1nncc2ccccc12,4 +pos,val,1319,POS-C008989,CCOC(=O)Nc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1,[M+H]+,342250,342252,446.17442,103,20.0,CCOC(=O)Nc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1,7 +pos,val,1320,POS-C008991,CCOC(=O)Nc1ccc2c(c1)CCCN2C(=O)c1cccs1,[M+H]+,468071,468073,331.11109,5,60.0,CCOC(=O)Nc1ccc2c(c1)CCCN2C(=O)c1cccs1,7 +pos,val,1321,POS-C008999,CCOC(=O)OC[C@H]1O[C@@H](Oc2nn(C(C)C)c(C)c2Cc2ccc(OC(C)C)cc2)[C@H](O)[C@@H](O)[C@@H]1O,[M+H]+,389570,389572,523.26501,8,20.0,CCOC(=O)OC[C@H]1O[C@@H](Oc2nn(C(C)C)c(C)c2Cc2ccc(OC(C)C)cc2)[C@H](O)[C@@H](O)[C@@H]1O,7 +pos,val,1322,POS-C009000,CCOC(=O)O[C@]1(C(=O)OCCl)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,[M+H]+,370926,370928,467.18311,117,20.0,CCOC(=O)O[C@]1(C(=O)OCCl)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,9 +pos,val,1323,POS-C009006,CCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1N[C@H](C)c1ccccc1,[M+H]+,485130,485132,363.22783,63,20.0,CCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1N[C@H](C)c1ccccc1,7 +pos,val,1324,POS-C009007,CCOC(=O)[C@@H]1[C@H]2C=C[C@H](C2)N1[C@H](C)c1ccccc1,[M+H]+,185299,185301,272.1645,23,60.0,CCOC(=O)[C@@H]1[C@H]2C=C[C@H](C2)N1[C@H](C)c1ccccc1,4 +pos,val,1325,POS-C009017,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@H]2CCCC[C@@H]21,[M+H]+,372050,372052,431.25405,102,20.0,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@H]2CCCC[C@@H]21,15 +pos,val,1326,POS-C009022,CCOC(=O)[C@H](Cc1ccc(Nc2nccc3ccncc23)cc1)NC1=C(Br)C(=O)C12CCCCC2,[M+H]+,398524,398526,549.14958,7,15.0,CCOC(=O)[C@H](Cc1ccc(Nc2c3cnccc3ccn2)cc1)NC1=C(Br)C(=O)C12CCCCC2,4 +pos,val,1327,POS-C009031,CCOC(=O)c1[nH]c(C)c(CCC(=O)N2CCCC(C(=O)NCCCN3CCCCCC3)C2)c1C,[M+H]+,397038,397040,489.34353,18,45.0,CCOC(=O)c1[nH]c(C)c(CCC(=O)N2CCCC(C(=O)NCCCN3CCCCCC3)C2)c1C,7 +pos,val,1328,POS-C009035,CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)CN1CCN(c2ccc(C)cc2C)CC1,[M+H]+,388251,388253,465.24963,6,30.0,CCOC(=O)c1c(NC(=O)CN2CCN(c3c(C)cc(C)cc3)CC2)c2c(ccc(OC)c2)[nH]1,7 +pos,val,1329,POS-C009045,CCOC(=O)c1c(C)[nH]c(=O)c(Sc2ccccc2)c1O,[M+H]+,91639,91641,306.07945,25,20.0,CCOC(=O)c1c(C)[nH]c(=O)c(Sc2ccccc2)c1O,12 +pos,val,1330,POS-C009063,CCOC(=O)c1c(C)nsc1Nc1cc(Cl)ccc1Cl,[M+H]+,506960,506962,331.00693,56,30.0,CCOC(=O)c1c(Nc2c(Cl)ccc(Cl)c2)snc1C,9 +pos,val,1331,POS-C009081,CCOC(=O)c1c(NC(=O)C2CCCCC2)sc2c1CCC(C)C2,[M+H]+,270939,270941,350.17844,31,20.0,CCOC(=O)c1c(NC(=O)C2CCCCC2)sc2c1CCC(C)C2,4 +pos,val,1332,POS-C009086,CCOC(=O)c1c(NC(=O)CN2CC3(C)CC2CC(C)(C)C3)sc2c1CCC(C)C2,[M+H]+,372444,372446,433.25194,62,20.0,CCOC(=O)c1c(NC(=O)CN2CC3(C)CC2CC(C)(C)C3)sc2c1CCC(C)C2,7 +pos,val,1333,POS-C009087,CCOC(=O)c1c(NC(=O)CN2CCN(C(=O)c3ccco3)CC2)sc2c1CCC2,[M+H]+,320261,320263,432.15877,22,30.0,CCOC(=O)c1c(NC(=O)CN2CCN(C(=O)c3ccco3)CC2)sc2c1CCC2,7 +pos,val,1334,POS-C009092,CCOC(=O)c1c(NC(=O)Cc2ccc3c(c2)OCO3)sc2c1CCN(C(C)C)C2,[M+H]+,341009,341011,431.16352,11,30.0,CCOC(=O)c1c(NC(=O)Cc2ccc3c(c2)OCO3)sc2c1CCN(C(C)C)C2,7 +pos,val,1335,POS-C009103,CCOC(=O)c1c(NC(=O)c2ccnn2CC)sc(C)c1C,[M+H]+,459361,459363,322.12199,11,60.0,CCOC(=O)c1c(NC(=O)c2ccnn2CC)sc(C)c1C,4 +pos,val,1336,POS-C009104,CCOC(=O)c1c(NC(=O)c2ccoc2C)sc(C)c1CC,[M+H]+,140948,140950,322.11075,9,20.0,CCOC(=O)c1c(NC(=O)c2ccoc2C)sc(C)c1CC,4 +pos,val,1337,POS-C009116,CCOC(=O)c1c(OCc2ccccc2)c(=O)ccn1NC(=O)OC(C)(C)C,[M+H]+,292873,292875,389.17071,20,20.0,CCOC(=O)c1c(OCc2ccccc2)c(=O)ccn1NC(=O)OC(C)(C)C,7 +pos,val,1338,POS-C009123,CCOC(=O)c1c[nH]c2c(I)cccc2c1=O,[M+H]+,505102,505104,343.97782,46,20.0,CCOC(=O)c1c[nH]c2c(I)cccc2c1=O,7 +pos,val,1339,POS-C009129,CCOC(=O)c1cc(-c2ccc(OC)cc2)nn1C[C@H](O)COc1ccc(Cl)cc1,[M+H]+,335372,335374,431.13683,7,20.0,CCOC(=O)c1cc(-c2ccc(OC)cc2)nn1C[C@H](O)COc1ccc(Cl)cc1,7 +pos,val,1340,POS-C009133,CCOC(=O)c1cc(=O)[nH]c2c1c(C)nn2C(C)C,[M+H]+,47066,47068,264.13427,36,20.0,CCOC(=O)c1cc(=O)[nH]c2c1c(C)nn2C(C)C,4 +pos,val,1341,POS-C009136,CCOC(=O)c1cc(C(=O)NCc2cc(OC)cc(OC)c2)nn1C,[M+H]+,525617,525619,348.1554,37,60.0,CCOC(=O)c1cc(C(=O)NCc2cc(OC)cc(OC)c2)nn1C,7 +pos,val,1342,POS-C009159,CCOC(=O)c1ccc(-c2ccc(CN3CCC(O)(C(F)F)CC3)o2)cc1,[M+H]+,288889,288891,380.16679,12,15.0,CCOC(=O)c1ccc(-c2ccc(CN3CCC(O)(C(F)F)CC3)o2)cc1,4 +pos,val,1343,POS-C009167,CCOC(=O)c1ccc(COc2ccc(-c3cnc4ccccc4n3)cc2)o1,[M+H]+,329384,329386,375.13393,149,20.0,CCOC(=O)c1ccc(COc2ccc(-c3nc4ccccc4nc3)cc2)o1,7 +pos,val,1344,POS-C009177,CCOC(=O)c1ccc(NC(=O)C2(c3ccc(OC)c(OC)c3)CCCC2)cc1,[M+H]+,357337,357339,398.1962,20,20.0,CCOC(=O)c1ccc(NC(=O)C2(c3ccc(OC)c(OC)c3)CCCC2)cc1,7 +pos,val,1345,POS-C009178,CCOC(=O)c1ccc(NC(=O)C2=Cc3ccccc3OC2)cc1,[M+H]+,244410,244412,324.12303,28,30.0,CCOC(=O)c1ccc(NC(=O)C2=Cc3ccccc3OC2)cc1,4 +pos,val,1346,POS-C009183,CCOC(=O)c1ccc(NC(=O)N2CCC(c3cnn(C)c3)C2)cc1,[M+H]+,225751,225753,343.17647,7,20.0,CCOC(=O)c1ccc(NC(=O)N2CCC(c3cn(C)nc3)C2)cc1,7 +pos,val,1347,POS-C009185,CCOC(=O)c1ccc(NC(=O)O[C@H]2[C@H](OC(=O)Nc3ccc4c(c3)OCO4)[C@@H](OC(=O)Nc3ccc4c(c3)OCO4)[C@@H](OC)O[C@@H]2CO)cc1,[M+H]+,412424,412426,712.19844,64,20.0,CCOC(=O)c1ccc(NC(=O)O[C@H]2[C@H](OC(=O)Nc3cc4c(cc3)OCO4)[C@@H](OC(=O)Nc3cc4c(cc3)OCO4)[C@@H](OC)O[C@@H]2CO)cc1,4 +pos,val,1348,POS-C009204,CCOC(=O)c1cccc(NC(=O)CSc2nnc(C)n2CC2CCCO2)c1,[M+H]+,265679,265681,405.1591,80,20.0,CCOC(=O)c1cc(NC(=O)CSc2nnc(C)n2CC2CCCO2)ccc1,4 +pos,val,1349,POS-C009215,CCOC(=O)c1ccccc1N1C(=O)C2C(C1=O)C1(C)c3ccccc3C2(C)c2ccccc21,[M+H]+,401746,401748,452.18563,50,20.0,CCOC(=O)c1ccccc1N1C(=O)C2C(C1=O)C1(C)c3ccccc3C2(C)c2ccccc21,4 +pos,val,1350,POS-C009220,CCOC(=O)c1ccccc1NC(=O)CN1CCN(Cc2csc(C)n2)CC1,[M+H]+,540325,540327,403.17984,6,30.0,CCOC(=O)c1ccccc1NC(=O)CN1CCN(Cc2csc(C)n2)CC1,7 +pos,val,1351,POS-C009230,CCOC(=O)c1ccnc(CNCC(=O)N(CC)CCN(C)C)c1,[M+H]+,197276,197278,337.22342,53,60.0,CCOC(=O)c1cc(CNCC(=O)N(CC)CCN(C)C)ncc1,4 +pos,val,1352,POS-C009237,CCOC(=O)c1cn(Cc2ccccc2)c2cc(F)c(F)cc2c1=O,[M+H]+,239986,239988,344.10928,5,20.0,CCOC(=O)c1cn(Cc2ccccc2)c2cc(F)c(F)cc2c1=O,7 +pos,val,1353,POS-C009240,CCOC(=O)c1cn2c3c(c(F)c(F)cc3c1=O)OC[C@@H]2C,[M+H]+,85603,85605,310.08854,5,30.0,CCOC(=O)c1cn2c3c(OC[C@@H]2C)c(F)c(F)cc3c1=O,15 +pos,val,1354,POS-C009279,CCOC(=O)c1cnc2nc(C)ccc2c1Nc1ccc(F)c(F)c1,[M+H]+,472003,472005,344.12051,22,45.0,CCOC(=O)c1cnc2nc(C)ccc2c1Nc1ccc(F)c(F)c1,7 +pos,val,1355,POS-C009291,CCOC(=O)c1cnn(-c2ncnc3sc(C)c(C)c23)c1N,[M+H]+,64510,64512,318.10192,15,20.0,CCOC(=O)c1cnn(-c2ncnc3sc(C)c(C)c23)c1N,7 +pos,val,1356,POS-C009296,CCOC(=O)c1cnn2ccc(NC(=O)c3cc(C)cs3)cc12,[M+H]+,516488,516490,330.09069,27,45.0,CCOC(=O)c1cnn2ccc(NC(=O)c3cc(C)cs3)cc12,7 +pos,val,1357,POS-C009300,CCOC(=O)c1csc(N2CCN(C(=O)OC(C)(C)C)CC2)n1,[M+H]+,112730,112732,342.1482,17,15.0,CCOC(=O)c1csc(N2CCN(C(=O)OC(C)(C)C)CC2)n1,7 +pos,val,1358,POS-C009301,CCOC(=O)c1csc(NC(=O)C2CC(=O)N(Cc3ccco3)C2)n1,[M+H]+,131517,131519,364.09617,62,15.0,CCOC(=O)c1csc(NC(=O)C2CC(=O)N(Cc3ccco3)C2)n1,4 +pos,val,1359,POS-C009305,CCOC(=O)c1nc(C)sc1C(=O)c1ccc(OC)c(OC)c1,[M+H]+,132990,132992,336.09002,20,20.0,CCOC(=O)c1nc(C)sc1C(=O)c1ccc(OC)c(OC)c1,7 +pos,val,1360,POS-C009306,CCOC(=O)c1nc(N(C)C2CCCCC2)c2ccccc2n1,[M+H]+,227628,227630,314.1863,6,20.0,CCOC(=O)c1nc(N(C)C2CCCCC2)c2ccccc2n1,7 +pos,val,1361,POS-C009307,CCOC(=O)c1nc(N(C)CCc2ccccn2)ccc1Br,[M+H]+,133087,133089,364.06552,25,20.0,CCOC(=O)c1c(Br)ccc(N(C)CCc2ccccn2)n1,7 +pos,val,1362,POS-C009311,CCOC(=O)c1nc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)c2ccccc2n1,[M+H]+,353902,353904,421.18703,8,60.0,CCOC(=O)c1nc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)c2ccccc2n1,7 +pos,val,1363,POS-C009324,CCOC(=O)c1nc2ccc(C)cn2c1I,[M+H]+,11570,11572,330.9938,3,20.0,CCOC(=O)c1nc2ccc(C)cn2c1I,7 +pos,val,1364,POS-C009328,CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(F)ccc1-2,[M+H]+,87688,87690,304.1092,150,20.0,CCOC(=O)c1c2CN(C)C(=O)c3c(ccc(F)c3)-n2cn1,12 +pos,val,1365,POS-C009359,CCOC(=O)c1oc2ccccc2c1NC(=O)c1c(F)cccc1F,[M+H]+,198911,198913,346.08854,12,20.0,CCOC(=O)c1oc2ccccc2c1NC(=O)c1c(F)cccc1F,4 +pos,val,1366,POS-C009361,CCOC(=O)c1oc2nc(-c3cccs3)cc(-c3ccco3)c2c1N,[M+H]+,200444,200446,355.0747,8,20.0,CCOC(=O)c1c(N)c2c(nc(-c3cccs3)cc2-c2ccco2)o1,4 +pos,val,1367,POS-C009373,CCOC(=O)c1sc(NC(=O)C2CCCCC2C(=O)O)nc1C,[M+H]+,106281,106283,341.11657,18,20.0,CCOC(=O)c1sc(NC(=O)C2CCCCC2C(=O)O)nc1C,7 +pos,val,1368,POS-C009386,CCOC(=O)c1sc2nc(C(C)(C)C)cc(C(F)(F)F)c2c1N,[M+H]+,513633,513635,347.10356,4,20.0,CCOC(=O)c1sc2nc(C(C)(C)C)cc(C(F)(F)F)c2c1N,4 +pos,val,1369,POS-C009390,CCOC(=O)c1sc2nc(Cc3ccccc3)[nH]c(=O)c2c1C,[M+H]+,466568,466570,329.09544,52,20.0,CCOC(=O)c1sc2nc(Cc3ccccc3)[nH]c(=O)c2c1C,4 +pos,val,1370,POS-C009402,CCOC(=O)n1ccn(C)c1=S,[M+H]+,501150,501152,187.05357,54,60.0,CCOC(=O)n1ccn(C)c1=S,9 +pos,val,1371,POS-C009404,CCOC(C(=O)Nc1cnc2n[nH]c(C)c2c1)c1ccccc1,[M+H]+,172034,172036,311.15025,18,30.0,CCOC(C(=O)Nc1cc2c(C)[nH]nc2nc1)c1ccccc1,7 +pos,val,1372,POS-C009418,CCOC1CCCN(C(=O)Cn2cnc(-c3ccccc3)cc2=O)C1,[M+H]+,261998,262000,342.18122,14,30.0,CCOC1CCCN(C(=O)Cn2cnc(-c3ccccc3)cc2=O)C1,7 +pos,val,1373,POS-C009422,CCOC1CN(S(=O)(=O)c2c(C)cnn2C)C1,[M+H]+,5570,5572,260.10634,28,30.0,CCOC1CN(S(=O)(=O)c2c(C)cnn2C)C1,4 +pos,val,1374,POS-C009424,CCOCC(=O)N(Cc1ccco1)Cc1nn(C)c2c1CCC2,[M+H]+,190304,190306,318.18122,10,20.0,CCOCC(=O)N(Cc1ccco1)Cc1nn(C)c2c1CCC2,7 +pos,val,1375,POS-C009430,CCOCC(=O)N1CCCN(S(=O)(=O)c2cnn(C)c2)CC1,[M+H]+,53185,53187,331.14345,72,30.0,CCOCC(=O)N1CCCN(S(=O)(=O)c2cnn(C)c2)CC1,7 +pos,val,1376,POS-C009436,CCOCC(=O)NCCn1nc(-c2cccs2)cc1C1CC1,[M+H]+,520095,520097,320.14272,10,20.0,CCOCC(=O)NCCn1nc(-c2cccs2)cc1C1CC1,7 +pos,val,1377,POS-C009442,CCOCC1CCCN(S(=O)(=O)c2csnc2C(=O)O)C1,[M+H]+,31516,31518,335.07299,68,20.0,CCOCC1CCCN(S(=O)(=O)c2csnc2C(=O)O)C1,4 +pos,val,1378,POS-C009444,CCOCCCN1C(=O)C(O)=C(C(C)=O)C1c1ccc(O)cc1,[M+H]+,525890,525892,320.14925,52,60.0,CCOCCCN1C(=O)C(O)=C(C(C)=O)C1c1ccc(O)cc1,7 +pos,val,1379,POS-C009445,CCOCCCNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C1CCC(C)CC1,[M+H]+,372349,372351,414.27512,14,20.0,CCOCCCNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C1CCC(C)CC1,7 +pos,val,1380,POS-C009458,CCOCCOC(=O)C1=C(C)NC2(O)c3ccccc3C(=O)C12O,[M+H]+,178213,178215,334.12851,46,60.0,CCOCCOC(=O)C1=C(C)NC2(O)c3ccccc3C(=O)C12O,5 +pos,val,1381,POS-C009459,CCOCCOc1ccc(C(=O)N2CCc3ccccc32)cc1,[M+H]+,534603,534605,312.15942,16,60.0,CCOCCOc1ccc(C(=O)N2CCc3ccccc32)cc1,7 +pos,val,1382,POS-C009465,CCOCCOc1ccccc1NC(=O)NC1CCCCC1,[M+H]+,526740,526742,307.20162,19,15.0,CCOCCOc1ccccc1NC(=O)NC1CCCCC1,4 +pos,val,1383,POS-C009471,CCOCCn1c(=O)c2c(nc(-n3nc(C)cc3C)n2Cc2ccccc2F)n(C)c1=O,[M+H]+,339261,339263,441.20449,15,30.0,CCOCCn1c(=O)c2c(nc(-n3nc(C)cc3C)n2Cc2ccccc2F)n(C)c1=O,4 +pos,val,1384,POS-C009476,CCOCCn1cc(C(=O)Nc2ccc(-n3nc(-c4cccnc4)cc3C(F)(F)F)cn2)ccc1=O,[M+H]+,362869,362871,499.17,5,20.0,CCOCCn1cc(C(=O)Nc2ncc(-n3nc(-c4cnccc4)cc3C(F)(F)F)cc2)ccc1=O,7 +pos,val,1385,POS-C009478,CCOCCn1cnc2c(oc3nc(OC)cc(C)c32)c1=O,[M+H]+,96985,96987,304.12918,13,20.0,CCOCCn1cnc2c(oc3nc(OC)cc(C)c32)c1=O,4 +pos,val,1386,POS-C009489,CCOP(=O)(CC(=O)C1CCCCC1)OCC,[M+H]+,33930,33932,263.14067,11,30.0,CCOP(=O)(CC(=O)C1CCCCC1)OCC,7 +pos,val,1387,POS-C009501,CCO[C@H]1CCN[C@@H](c2ccc(C(=O)OC)cc2)C1,[M+H]+,109396,109398,264.15942,19,15.0,CCO[C@H]1CCN[C@@H](c2ccc(C(=O)OC)cc2)C1,7 +pos,val,1388,POS-C009506,CCOc1c(CNCC(O)c2ccccc2)cc(Cl)cc1OC,[M+H]+,530819,530821,336.1361,150,20.0,CCOc1c(CNCC(O)c2ccccc2)cc(Cl)cc1OC,15 +pos,val,1389,POS-C009511,CCOc1c(Cl)cc(CNCCN2CCOCC2)cc1OC,[M+H]+,153373,153375,329.16265,40,20.0,CCOc1c(Cl)cc(CNCCN2CCOCC2)cc1OC,7 +pos,val,1390,POS-C009512,CCOc1c(Cl)cc(CNc2ccc3nc(C)nn3n2)cc1OC,[M+H]+,133559,133561,348.12218,46,60.0,CCOc1c(OC)cc(CNc2nn3nc(C)nc3cc2)cc1Cl,7 +pos,val,1391,POS-C009514,CCOc1c(Cl)cc(Cl)cc1CNc1nnnn1C,[M+H]+,13992,13994,302.05699,70,60.0,CCOc1c(Cl)cc(Cl)cc1CNc1nnnn1C,7 +pos,val,1392,POS-C009524,CCOc1cc(/C=N/NC(=O)CC2(C)OCCO2)ccc1OCc1ccccc1,[M+H]+,545869,545871,399.19145,18,20.0,CCOc1c(OCc2ccccc2)ccc(/C=N/NC(=O)CC2(C)OCCO2)c1,4 +pos,val,1393,POS-C009545,CCOc1cc(C(=O)Nc2ccc3c(c2)N(C)S(=O)(=O)N3C)cc(OCC)c1OCC,[M+H]+,323339,323341,450.16933,13,30.0,CCOc1cc(C(=O)Nc2ccc3c(c2)N(C)S(=O)(=O)N3C)cc(OCC)c1OCC,4 +pos,val,1394,POS-C009549,CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC,[M+H]+,106866,106868,321.15573,77,20.0,CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC,7 +pos,val,1395,POS-C009553,CCOc1cc(C(C)(C)C)ccc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)N1CCN(CC(=O)N2CCOCC2)CC1,[M+H]+,499551,499553,734.32344,10,45.0,CCOc1c(C2=N[C@@](C)(c3ccc(Cl)cc3)[C@@](C)(c3ccc(Cl)cc3)N2C(=O)N2CCN(CC(=O)N3CCOCC3)CC2)ccc(C(C)(C)C)c1,13 +pos,val,1396,POS-C009554,CCOc1cc(C(C)(C)C)ccc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)N1CCN(CCCS(C)(=O)=O)CC1,[M+H]+,499371,499373,727.28461,65,20.0,CCOc1c(C2=N[C@@](C)(c3ccc(Cl)cc3)[C@@](C)(c3ccc(Cl)cc3)N2C(=O)N2CCN(CCCS(C)(=O)=O)CC2)ccc(C(C)(C)C)c1,4 +pos,val,1397,POS-C009555,CCOc1cc(C(CS(C)(=O)=O)N2C(=O)c3cccc(NC(C)=O)c3C2=O)ccc1OC,[M+H]+,337764,337766,461.1377,22,20.0,CCOc1c(OC)ccc(C(CS(C)(=O)=O)N2C(=O)c3c(C2=O)c(NC(C)=O)ccc3)c1,9 +pos,val,1398,POS-C009560,CCOc1cc(C2C(C#N)=C(N)Oc3cc(N)ccc32)ccc1OCc1ccccc1,[M+H]+,375083,375085,414.18122,150,20.0,CCOc1c(OCc2ccccc2)ccc(C2C(C#N)=C(N)Oc3c2ccc(N)c3)c1,4 +pos,val,1399,POS-C009561,CCOc1cc(C2C(C(=O)OC)=C(C)Nc3ncnn32)ccc1OCc1ccccc1F,[M+H]+,352247,352249,439.17761,11,20.0,CCOc1c(OCc2ccccc2F)ccc(C2C(C(=O)OC)=C(C)Nc3ncnn32)c1,7 +pos,val,1400,POS-C009567,CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N2CCCCC2)ccc1C(=O)O,[M+H]+,395767,395769,453.27478,143,20.0,CCOc1c(C(=O)O)ccc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N2CCCCC2)c1,15 +pos,val,1401,POS-C009584,CCOc1cc(CNn2nnnc2N)cc(Cl)c1OCC,[M+H]+,30139,30141,313.11743,40,60.0,CCOc1cc(CNn2nnnc2N)cc(Cl)c1OCC,9 +pos,val,1402,POS-C009587,CCOc1cc(Cl)ccc1CNC(=O)c1cc(C2CC2)n(C)n1,[M+H]+,178424,178426,334.13168,70,15.0,CCOc1c(CNC(=O)c2nn(C)c(C3CC3)c2)ccc(Cl)c1,4 +pos,val,1403,POS-C009588,CCOc1cc(F)c(Cn2nc(-c3ncc(OC)c(Nc4ccncc4)n3)c(C)c2OC)c(F)c1,[M+H]+,365226,365228,483.19507,3,60.0,CCOc1cc(F)c(Cn2nc(-c3ncc(OC)c(Nc4ccncc4)n3)c(C)c2OC)c(F)c1,2 +pos,val,1404,POS-C009596,CCOc1cc(NC(=O)C(C)(C)C)c(OCC)cc1NC(=O)c1ccccc1,[M+H]+,490851,490853,385.21218,30,60.0,CCOc1cc(NC(=O)C(C)(C)C)c(OCC)cc1NC(=O)c1ccccc1,7 +pos,val,1405,POS-C009602,CCOc1cc(NC(C)=O)ccc1C(=O)OC,[M+H]+,450335,450337,238.10738,29,20.0,CCOc1c(C(=O)OC)ccc(NC(C)=O)c1,4 +pos,val,1406,POS-C009618,CCOc1cc2c(cc1CNC(=O)c1cccc(C(=O)O)n1)OC(C)C2,[M+H]+,253319,253321,357.1445,120,20.0,CCOc1c(CNC(=O)c2nc(C(=O)O)ccc2)cc2OC(C)Cc2c1,4 +pos,val,1407,POS-C009620,CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C,[M+H]+,364271,364273,468.15971,23,20.0,CCOc1c(NC(=O)/C=C/CN(C)C)cc2c(Nc3cc(Cl)c(F)cc3)c(C#N)cnc2c1,4 +pos,val,1408,POS-C009646,CCOc1ccc(-c2cccc(NC(=O)COc3ccc(Cl)cc3)c2)nn1,[M+H]+,537620,537622,384.11095,15,20.0,CCOc1ccc(-c2cccc(NC(=O)COc3ccc(Cl)cc3)c2)nn1,7 +pos,val,1409,POS-C009653,CCOc1ccc(-c2n[nH]c(C)c2Oc2cccc(OC)c2)c(O)c1,[M+H]+,252989,252991,341.14958,16,45.0,CCOc1cc(O)c(-c2n[nH]c(C)c2Oc2cccc(OC)c2)cc1,15 +pos,val,1410,POS-C009655,CCOc1ccc(-c2nc(-c3cccc4c3CCC4NCCO)no2)cc1OCC,[M+H]+,356850,356852,410.20743,27,60.0,CCOc1c(OCC)cc(-c2nc(-c3c4CCC(NCCO)c4ccc3)no2)cc1,7 +pos,val,1411,POS-C009670,CCOc1ccc(-n2c(-c3cccs3)nc3ccccc3c2=O)cc1,[M+H]+,275471,275473,349.10053,150,20.0,CCOc1ccc(-n2c(-c3cccs3)nc3ccccc3c2=O)cc1,5 +pos,val,1412,POS-C009673,CCOc1ccc(-n2c([C@@H](C)N(Cc3cccnc3)C(=O)Cc3ccc(OC(F)(F)F)cc3)nc3ncccc3c2=O)cc1,[M+H]+,410186,410188,604.21662,150,20.0,CCOc1ccc(-n2c([C@@H](C)N(Cc3cnccc3)C(=O)Cc3ccc(OC(F)(F)F)cc3)nc3c(cccn3)c2=O)cc1,7 +pos,val,1413,POS-C009675,CCOc1ccc(-n2ccn3c(=O)n(Cc4c(F)cccc4Cl)nc3c2=O)cc1,[M+H]+,275145,275147,415.09677,14,45.0,CCOc1ccc(-n2ccn3c(=O)n(Cc4c(F)cccc4Cl)nc3c2=O)cc1,7 +pos,val,1414,POS-C009676,CCOc1ccc(-n2ccnc(NCCCc3ccccc3)c2=O)cc1,[M+H]+,487465,487467,350.1863,30,45.0,CCOc1ccc(-n2ccnc(NCCCc3ccccc3)c2=O)cc1,14 +pos,val,1415,POS-C009682,CCOc1ccc(-n2nnc(-c3nc(C)c(C(=O)NCCC(C)C)s3)c2C)cc1,[M+H]+,323406,323408,414.19582,24,60.0,CCOc1ccc(-n2nnc(-c3nc(C)c(C(=O)NCCC(C)C)s3)c2C)cc1,7 +pos,val,1416,POS-C009686,CCOc1ccc(/C=C2\NCCc3cc(OCC)c(OCC)cc32)cc1OCC,[M+H]+,371195,371197,398.23258,73,60.0,CCOc1c(OCC)cc(/C=C2\NCCc3cc(OCC)c(OCC)cc23)cc1,6 +pos,val,1417,POS-C009695,CCOc1ccc(C(=O)CCC(=O)Nc2cccc3ccccc23)cc1,[M+H]+,333190,333192,348.15942,45,20.0,CCOc1ccc(C(=O)CCC(=O)Nc2cccc3ccccc23)cc1,4 +pos,val,1418,POS-C009710,CCOc1ccc(C(=O)NC2CCCN(c3ccc(C)nn3)C2)cc1,[M+H]+,265174,265176,341.1972,28,20.0,CCOc1ccc(C(=O)NC2CCCN(c3nnc(C)cc3)C2)cc1,7 +pos,val,1419,POS-C009719,CCOc1ccc(C(=O)NCc2ccc(-c3ccsc3)o2)cc1,[M+H]+,208255,208257,328.10019,82,20.0,CCOc1ccc(C(=O)NCc2ccc(-c3ccsc3)o2)cc1,4 +pos,val,1420,POS-C009734,CCOc1ccc(C(=O)Oc2c(I)c(OCC)cc(OCC)c2C(C)=O)cc1,[M+H]+,315480,315482,499.06121,5,60.0,CCOc1ccc(C(=O)Oc2c(C(C)=O)c(OCC)cc(OCC)c2I)cc1,3 +pos,val,1421,POS-C009746,CCOc1ccc(C(CNC(=O)c2ccccc2)c2c[nH]c3ccccc23)cc1OC,[M+H]+,385130,385132,415.20162,99,20.0,CCOc1c(OC)cc(C(CNC(=O)c2ccccc2)c2c[nH]c3ccccc23)cc1,4 +pos,val,1422,POS-C009767,CCOc1ccc(CC(=O)N2CCC3(CC2)Nc2cccnc2N=C3NC2CCCC2)cc1,[M+H]+,388587,388589,448.2707,150,20.0,CCOc1ccc(CC(=O)N2CCC3(CC2)Nc2cccnc2N=C3NC2CCCC2)cc1,5 +pos,val,1423,POS-C009772,CCOc1ccc(CC(=O)NC2CN(c3cnccn3)C2)cc1,[M+H]+,181105,181107,313.1659,17,30.0,CCOc1ccc(CC(=O)NC2CN(c3cnccn3)C2)cc1,8 +pos,val,1424,POS-C009779,CCOc1ccc(CC(=O)NCCn2ncc3c(=O)n(Cc4ccccc4C)cnc32)cc1,[M+H]+,378389,378391,446.21867,28,60.0,CCOc1ccc(CC(=O)NCCn2ncc3c(=O)n(Cc4ccccc4C)cnc32)cc1,7 +pos,val,1425,POS-C009788,CCOc1ccc(CC(=O)Nc2ccc3c(c2)CCCN3C(=O)C2CC2)cc1,[M+H]+,355840,355842,379.20162,73,20.0,CCOc1ccc(CC(=O)Nc2ccc3c(c2)CCCN3C(=O)C2CC2)cc1,7 +pos,val,1426,POS-C009796,CCOc1ccc(CN2CCC(NC(=O)c3ccnn3C)C2)cn1,[M+H]+,191251,191253,330.19245,8,30.0,CCOc1ccc(CN2CCC(NC(=O)c3ccnn3C)C2)cn1,7 +pos,val,1427,POS-C009797,CCOc1ccc(CN2CCN(C(=O)Cc3cccnc3)CC2)cn1,[M+H]+,265376,265378,341.1972,36,20.0,CCOc1ccc(CN2CCN(C(=O)Cc3cccnc3)CC2)cn1,4 +pos,val,1428,POS-C009800,CCOc1ccc(CN2CCc3nc(N4CCN(C)CC4)ncc3C2)cc1OC,[M+H]+,345860,345862,398.25505,150,20.0,CCOc1c(OC)cc(CN2CCc3nc(N4CCN(C)CC4)ncc3C2)cc1,4 +pos,val,1429,POS-C009812,CCOc1ccc(CNCCCN2CCOCC2)cc1OCC,[M+H]+,237677,237679,323.23292,56,20.0,CCOc1ccc(CNCCCN2CCOCC2)cc1OCC,7 +pos,val,1430,POS-C009829,CCOc1ccc(N(C)S(=O)(=O)c2ccsc2C(=O)NC2CC2)cc1,[M+H]+,180504,180506,381.09373,16,30.0,CCOc1ccc(N(C)S(=O)(=O)c2c(C(=O)NC3CC3)scc2)cc1,4 +pos,val,1431,POS-C009832,CCOc1ccc(N2C(=O)CC(N(C)Cc3ccccc3)C2=O)cc1,[M+H]+,483358,483360,339.17032,14,45.0,CCOc1ccc(N2C(=O)CC(N(C)Cc3ccccc3)C2=O)cc1,7 +pos,val,1432,POS-C009835,CCOc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)NCCc1c[nH]c2ccccc12,[M+H]+,487562,487564,478.1101,22,15.0,CCOc1c(S(=O)(=O)NCCc2c[nH]c3ccccc23)cc(N2C(=O)CCS2(=O)=O)cc1,4 +pos,val,1433,POS-C009852,CCOc1ccc(NC(=O)C(Cc2ccccc2)NC(=O)CNC(=O)c2ccc(C)cc2)cc1,[M+H]+,392735,392737,460.22308,17,20.0,CCOc1ccc(NC(=O)C(Cc2ccccc2)NC(=O)CNC(=O)c2ccc(C)cc2)cc1,7 +pos,val,1434,POS-C009853,CCOc1ccc(NC(=O)C(Cc2ccccc2)NC(=O)c2ccc(OC)cc2)cc1,[M+H]+,377209,377211,419.19653,18,15.0,CCOc1ccc(NC(=O)C(Cc2ccccc2)NC(=O)c2ccc(OC)cc2)cc1,4 +pos,val,1435,POS-C009858,CCOc1ccc(NC(=O)C2CC(=O)N=C(Nc3ccc(Cl)c(Cl)c3)S2)cc1,[M+H]+,242537,242539,438.04404,19,30.0,CCOc1ccc(NC(=O)C2CC(=O)N=C(Nc3ccc(Cl)c(Cl)c3)S2)cc1,7 +pos,val,1436,POS-C009859,CCOc1ccc(NC(=O)C2CC(=O)NC(N3CCCCC3)=N2)cc1,[M+H]+,231817,231819,345.19212,53,45.0,CCOc1ccc(NC(=O)C2CC(=O)NC(N3CCCCC3)=N2)cc1,7 +pos,val,1437,POS-C009874,CCOc1ccc(NC(=O)Cc2nnc(-c3ccncc3)o2)cc1,[M+H]+,165224,165226,325.12952,44,60.0,CCOc1ccc(NC(=O)Cc2nnc(-c3ccncc3)o2)cc1,7 +pos,val,1438,POS-C009878,CCOc1ccc(NC(=O)N(CCOC)Cc2ccoc2)cc1,[M+H]+,187188,187190,319.16523,24,15.0,CCOc1ccc(NC(=O)N(CCOC)Cc2ccoc2)cc1,7 +pos,val,1439,POS-C009886,CCOc1ccc(NC(=O)N2CCN(c3cccnc3)C(=O)C2)cc1,[M+H]+,219209,219211,341.16082,100,20.0,CCOc1ccc(NC(=O)N2CCN(c3cccnc3)C(=O)C2)cc1,7 +pos,val,1440,POS-C009888,CCOc1ccc(NC(=O)NC2CCc3[nH]ncc3C2)cc1OC,[M+H]+,188539,188541,331.17647,8,30.0,CCOc1c(OC)cc(NC(=O)NC2CCc3c(cn[nH]3)C2)cc1,7 +pos,val,1441,POS-C009891,CCOc1ccc(NC(=O)NCC2(O)Cc3ccccc3C2)cc1,[M+H]+,259143,259145,327.17032,43,15.0,CCOc1ccc(NC(=O)NCC2(O)Cc3ccccc3C2)cc1,7 +pos,val,1442,POS-C009907,CCOc1ccc(Nc2nc(-c3c(C)nc4ccccn34)cs2)cc1,[M+H]+,247327,247329,351.12741,24,20.0,CCOc1ccc(Nc2nc(-c3c(C)nc4ccccn34)cs2)cc1,5 +pos,val,1443,POS-C009912,CCOc1ccc(Nc2ncnc3sc(C)cc23)cc1,[M+H]+,91020,91022,286.10086,57,20.0,CCOc1ccc(Nc2ncnc3sc(C)cc23)cc1,6 +pos,val,1444,POS-C009916,CCOc1ccc(OCC)c(S(=O)(=O)N2CCCCCC2)c1,[M+H]+,521336,521338,328.1577,35,20.0,CCOc1ccc(OCC)c(S(=O)(=O)N2CCCCCC2)c1,7 +pos,val,1445,POS-C009917,CCOc1ccc(OCC)c(S(=O)(=O)NC2CCCCCC2)c1,[M+H]+,196975,196977,342.17336,22,20.0,CCOc1ccc(OCC)c(S(=O)(=O)NC2CCCCCC2)c1,4 +pos,val,1446,POS-C009918,CCOc1ccc(OCC)c(S(=O)(=O)NCc2cccs2)c1,[M+H]+,459409,459411,342.08283,5,20.0,CCOc1ccc(OCC)c(S(=O)(=O)NCc2cccs2)c1,4 +pos,val,1447,POS-C009923,CCOc1ccc(OCc2ccc(C(=O)N3CCC(C)CC3)o2)cc1,[M+H]+,296112,296114,344.18563,6,20.0,CCOc1ccc(OCc2ccc(C(=O)N3CCC(C)CC3)o2)cc1,7 +pos,val,1448,POS-C009929,CCOc1ccc(S(=O)(=O)N(C)Cc2cnn(C)c2C)cc1,[M+H]+,108801,108803,324.13764,7,20.0,CCOc1ccc(S(=O)(=O)N(C)Cc2cnn(C)c2C)cc1,7 +pos,val,1449,POS-C009931,CCOc1ccc(S(=O)(=O)N(CC)C2CCCCC2)cc1,[M+H]+,465065,465067,312.16279,34,60.0,CCOc1ccc(S(=O)(=O)N(CC)C2CCCCC2)cc1,4 +pos,val,1450,POS-C009934,CCOc1ccc(S(=O)(=O)N2CC3CN(c4nccc(OC)n4)CC3C2)cc1C,[M+H]+,297098,297100,419.17475,9,20.0,CCOc1ccc(S(=O)(=O)N2CC3CN(c4nccc(OC)n4)CC3C2)cc1C,5 +pos,val,1451,POS-C009935,CCOc1ccc(S(=O)(=O)N2CCC(n3ccnn3)CC2)cc1,[M+H]+,106767,106769,337.13289,21,20.0,CCOc1ccc(S(=O)(=O)N2CCC(n3ccnn3)CC2)cc1,7 +pos,val,1452,POS-C009951,CCOc1ccc(S(=O)(=O)Nc2cnc3ccnn3c2)cc1C,[M+H]+,457680,457682,333.10159,42,45.0,CCOc1ccc(S(=O)(=O)Nc2cnc3ccnn3c2)cc1C,7 +pos,val,1453,POS-C009953,CCOc1ccc(S(=O)(=O)Nc2nccs2)c2ccccc12,[M+H]+,456595,456597,335.05186,27,60.0,CCOc1ccc(S(=O)(=O)Nc2nccs2)c2ccccc12,7 +pos,val,1454,POS-C009954,CCOc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCCc2c[nH]c3ccccc23)cc1,[M+H]+,341071,341073,463.13559,13,20.0,CCOc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCCc2c[nH]c3ccccc23)cc1,4 +pos,val,1455,POS-C009956,CCOc1ccc(Sc2c(NC(C)=O)c3ccccc3n2C(C)=O)cc1,[M+H]+,282529,282531,369.12674,44,20.0,CCOc1ccc(Sc2c(NC(C)=O)c3ccccc3n2C(C)=O)cc1,4 +pos,val,1456,POS-C009958,CCOc1ccc2c(-c3cccc(F)c3)nn(CC(=O)N(C)c3ccc4nc(C)oc4c3)c(=O)c2c1,[M+H]+,551958,551960,487.17761,28,60.0,CCOc1cc2c(cc1)c(-c1cc(F)ccc1)nn(CC(=O)N(C)c1cc3c(cc1)nc(C)o3)c2=O,4 +pos,val,1457,POS-C009960,CCOc1ccc2c(C)c(Cc3ccccc3)c(=O)oc2c1OCC,[M+H]+,487113,487115,339.15909,14,20.0,CCOc1c(OCC)c2c(cc1)c(C)c(Cc1ccccc1)c(=O)o2,7 +pos,val,1458,POS-C009973,CCOc1ccc2cccc(NC(=O)Cc3cccs3)c2n1,[M+H]+,164635,164637,313.10053,123,20.0,CCOc1ccc2cccc(NC(=O)Cc3cccs3)c2n1,7 +pos,val,1459,POS-C009994,CCOc1ccc2nc(Cl)c(C3CC(c4ccc(C)cc4)=NN3S(C)(=O)=O)cc2c1,[M+H]+,333367,333369,444.11432,14,60.0,CCOc1cc2cc(C3CC(c4ccc(C)cc4)=NN3S(C)(=O)=O)c(Cl)nc2cc1,7 +pos,val,1460,POS-C009996,CCOc1ccc2nc(N3CC(Cn4ccnc4)C3)sc2c1,[M+H]+,518197,518199,315.12741,16,20.0,CCOc1ccc2nc(N3CC(Cn4ccnc4)C3)sc2c1,7 +pos,val,1461,POS-C009997,CCOc1ccc2nc(N3CCC(C(=O)NC(C)(C)C)C3)sc2c1,[M+H]+,233122,233124,348.17402,150,20.0,CCOc1ccc2nc(N3CCC(C(=O)NC(C)(C)C)C3)sc2c1,7 +pos,val,1462,POS-C009998,CCOc1ccc2nc(N3CCN(c4ncccn4)CC3)sc2c1,[M+H]+,177648,177650,342.13831,46,20.0,CCOc1ccc2nc(N3CCN(c4ncccn4)CC3)sc2c1,4 +pos,val,1463,POS-C010008,CCOc1ccc2nc(Nc3nc(=O)c(CC)c(C)[nH]3)nc(C)c2c1,[M+H]+,475035,475037,340.1768,150,20.0,CCOc1ccc2nc(Nc3nc(=O)c(CC)c(C)[nH]3)nc(C)c2c1,5 +pos,val,1464,POS-C010018,CCOc1cccc(-c2nn3c(=O)c(C)nnc3s2)c1OCC,[M+H]+,457712,457714,333.10159,150,45.0,CCOc1cccc(-c2nn3c(=O)c(C)nnc3s2)c1OCC,7 +pos,val,1465,POS-C010021,CCOc1cccc(C(=O)NCC(c2ccc(OC)cc2)c2c[nH]c3ccccc23)c1,[M+H]+,385110,385112,415.20162,34,60.0,CCOc1cccc(C(=O)NCC(c2ccc(OC)cc2)c2c[nH]c3ccccc23)c1,4 +pos,val,1466,POS-C010028,CCOc1cccc(CNCC2CCCO2)c1OCc1ccccc1,[M+H]+,323773,323775,342.20637,4,30.0,CCOc1cccc(CNCC2CCCO2)c1OCc1ccccc1,6 +pos,val,1467,POS-C010032,CCOc1cccc(CNc2nn[nH]n2)c1OCc1ccc(C)cc1,[M+H]+,475029,475031,340.1768,31,60.0,CCOc1cccc(CNc2nn[nH]n2)c1OCc1ccc(C)cc1,7 +pos,val,1468,POS-C010043,CCOc1cccc(S(=O)(=O)N2CCN(C(C)C)C(=O)C2)c1,[M+H]+,110622,110624,327.1373,46,60.0,CCOc1cc(S(=O)(=O)N2CCN(C(C)C)C(=O)C2)ccc1,7 +pos,val,1469,POS-C010050,CCOc1cccc2sc(N(Cc3ccccn3)C(=O)CN(C)S(C)(=O)=O)nc12,[M+H]+,260538,260540,435.11552,150,20.0,CCOc1cccc2sc(N(Cc3ccccn3)C(=O)CN(C)S(C)(=O)=O)nc12,4 +pos,val,1470,POS-C010053,CCOc1ccccc1-c1c(C#N)c(N)nc2c1CN(C)CC2,[M+H]+,218373,218375,309.17099,38,20.0,CCOc1ccccc1-c1c(C#N)c(N)nc2c1CN(C)CC2,4 +pos,val,1471,POS-C010062,CCOc1ccccc1/C=C1\C(=O)Nc2ccccc21,[M+H]+,162977,162979,266.11755,52,20.0,CCOc1ccccc1/C=C1\C(=O)Nc2ccccc12,4 +pos,val,1472,POS-C010071,CCOc1ccccc1C(=O)N(Cc1ccoc1)Cc1cccs1,[M+H]+,250794,250796,342.11584,10,20.0,CCOc1ccccc1C(=O)N(Cc1ccoc1)Cc1cccs1,7 +pos,val,1473,POS-C010072,CCOc1ccccc1C(=O)N1CCC(Oc2cc(C)oc(=O)c2)C1,[M+H]+,257798,257800,344.14925,62,20.0,CCOc1ccccc1C(=O)N1CCC(Oc2cc(C)oc(=O)c2)C1,7 +pos,val,1474,POS-C010081,CCOc1ccccc1C(=O)N1CCCC1C(=O)Nc1cnn(CCOC)c1,[M+H]+,297019,297021,387.20268,133,20.0,CCOc1ccccc1C(=O)N1CCCC1C(=O)Nc1cn(CCOC)nc1,7 +pos,val,1475,POS-C010097,CCOc1ccccc1C(=O)NCC(c1ccccc1)c1c[nH]c2ccccc12,[M+H]+,375498,375500,385.19105,26,30.0,CCOc1ccccc1C(=O)NCC(c1ccccc1)c1c[nH]c2ccccc12,7 +pos,val,1476,POS-C010099,CCOc1ccccc1C(=O)NCC1CCN(Cc2ccco2)CC1,[M+H]+,296608,296610,343.20162,9,20.0,CCOc1ccccc1C(=O)NCC1CCN(Cc2ccco2)CC1,7 +pos,val,1477,POS-C010101,CCOc1ccccc1C(=O)NCCN1c2cc(F)ccc2N(C)S1(=O)=O,[M+H]+,216783,216785,394.12313,23,20.0,CCOc1ccccc1C(=O)NCCN1c2cc(F)ccc2N(C)S1(=O)=O,7 +pos,val,1478,POS-C010115,CCOc1ccccc1C(=O)Nc1ccsc1C(=O)OC,[M+H]+,91745,91747,306.07945,17,20.0,CCOc1ccccc1C(=O)Nc1ccsc1C(=O)OC,4 +pos,val,1479,POS-C010116,CCOc1ccccc1C(N)=O,[M+H]+,440405,440407,166.08625,45,15.0,CCOc1ccccc1C(N)=O,9 +pos,val,1480,POS-C010120,CCOc1ccccc1CCNC(=O)/C=C/c1c[nH]c2c(OC)cccc12,[M+H]+,337581,337583,365.18597,10,15.0,CCOc1ccccc1CCNC(=O)/C=C/c1c[nH]c2c1cccc2OC,7 +pos,val,1481,POS-C010123,CCOc1ccccc1CN1CCN(c2ccnc(OC)c2)C(=O)C1,[M+H]+,262306,262308,342.18122,19,60.0,CCOc1ccccc1CN1CCN(c2ccnc(OC)c2)C(=O)C1,4 +pos,val,1482,POS-C010125,CCOc1ccccc1CNC(=O)CN1CCCCCCC1=O,[M+H]+,477064,477066,319.20162,23,60.0,CCOc1ccccc1CNC(=O)CN1CCCCCCC1=O,6 +pos,val,1483,POS-C010131,CCOc1ccccc1CNCCNC(=O)c1nonc1N,[M+H]+,74216,74218,306.15607,11,15.0,CCOc1ccccc1CNCCNC(=O)c1nonc1N,7 +pos,val,1484,POS-C010138,CCOc1ccccc1NC(=O)C1CC(=O)n2c(nc3ccccc32)N1,[M+H]+,247287,247289,351.14517,40,30.0,CCOc1ccccc1NC(=O)C1CC(=O)n2c(nc3ccccc32)N1,9 +pos,val,1485,POS-C010139,CCOc1ccccc1NC(=O)CCc1cccc2[nH]ccc12,[M+H]+,252314,252316,309.15975,10,45.0,CCOc1ccccc1NC(=O)CCc1cccc2[nH]ccc12,7 +pos,val,1486,POS-C010147,CCOc1ccccc1NC(=O)Cn1nc(C2CC2)cc1C(=O)N1CCCC1,[M+H]+,322043,322045,383.20777,84,45.0,CCOc1ccccc1NC(=O)Cn1nc(C2CC2)cc1C(=O)N1CCCC1,7 +pos,val,1487,POS-C010162,CCOc1ccccc1NC(=O)NCc1ccc(-c2ccco2)nc1,[M+H]+,533663,533665,338.14992,19,60.0,CCOc1ccccc1NC(=O)NCc1ccc(-c2ccco2)nc1,4 +pos,val,1488,POS-C010165,CCOc1ccccc1NC(=O)c1cc(=O)c2cc(OC)ccc2o1,[M+H]+,244514,244516,340.11795,11,20.0,CCOc1ccccc1NC(=O)c1cc(=O)c2cc(OC)ccc2o1,4 +pos,val,1489,POS-C010168,CCOc1ccccc1NC(=O)c1cccc(NC(=O)COc2c(C)cccc2C)c1,[M+H]+,377235,377237,419.19653,16,30.0,CCOc1ccccc1NC(=O)c1cccc(NC(=O)COc2c(C)cccc2C)c1,7 +pos,val,1490,POS-C010173,CCOc1ccccc1Nc1ncnc2c1cnn2-c1ccccc1,[M+H]+,243979,243981,332.15059,150,20.0,CCOc1ccccc1Nc1ncnc2c1cnn2-c1ccccc1,6 +pos,val,1491,POS-C010195,CCOc1ccnc2sc(C(=O)O)cc12,[M+H]+,9949,9951,224.03759,150,20.0,CCOc1c2cc(C(=O)O)sc2ncc1,7 +pos,val,1492,POS-C010200,CCOc1cn(-c2ccc(F)cc2)nc1C(=O)Nc1ccc2c(c1)OCCO2,[M+H]+,481798,481800,384.13541,42,60.0,CCOc1cn(-c2ccc(F)cc2)nc1C(=O)Nc1ccc2c(c1)OCCO2,7 +pos,val,1493,POS-C010204,CCOc1cn(C)c(C(=O)NCc2ccc3c(c2)OCO3)cc1=O,[M+H]+,468156,468158,331.12885,37,20.0,CCOc1cn(C)c(C(=O)NCc2ccc3c(c2)OCO3)cc1=O,7 +pos,val,1494,POS-C010210,CCOc1coc(C(=O)NCc2ccccc2Cl)cc1=O,[M+H]+,87229,87231,308.06841,26,20.0,CCOc1coc(C(=O)NCc2ccccc2Cl)cc1=O,4 +pos,val,1495,POS-C010220,CCOc1nc2c(c(C)nn2-c2cccc(C)c2)c(C)c1CCC(=O)N1CCN(c2ccccn2)CC1,[M+H]+,403241,403243,499.2816,29,60.0,CCOc1nc2c(c(C)nn2-c2cccc(C)c2)c(C)c1CCC(=O)N1CCN(c2ccccn2)CC1,4 +pos,val,1496,POS-C010223,CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,[M+H]+,362625,362627,441.16697,60,60.0,CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1,15 +pos,val,1497,POS-C010227,CCOc1nc2ccccc2n1Cc1ccc(NC(=O)N2CC(c3cccnc3)C2)cc1,[M+H]+,550370,550372,428.2081,18,30.0,CCOc1nc2ccccc2n1Cc1ccc(NC(=O)N2CC(c3cnccc3)C2)cc1,4 +pos,val,1498,POS-C010229,CCOc1ncc(NC(=O)Nc2ccccc2C)c(OCC)n1,[M+H]+,143756,143758,317.16082,11,20.0,CCOc1ncc(NC(=O)Nc2ccccc2C)c(OCC)n1,7 +pos,val,1499,POS-C010235,CCOc1ncccc1C(=O)N(C)C1CN(c2cc3c(nn2)CCC3)C1,[M+H]+,535259,535261,354.19245,150,20.0,CCOc1ncccc1C(=O)N(C)C1CN(c2cc3c(nn2)CCC3)C1,6 +pos,val,1500,POS-C010241,CCOc1ncccc1C(=O)Nc1c(C(C)C)cccc1C(C)C,[M+H]+,296528,296530,327.2067,18,30.0,CCOc1ncccc1C(=O)Nc1c(C(C)C)cccc1C(C)C,7 +pos,val,1501,POS-C010247,CCOc1ncccc1CN(C)C(=O)NCCc1ccccc1,[M+H]+,227674,227676,314.1863,17,20.0,CCOc1ncccc1CN(C)C(=O)NCCc1ccccc1,8 +pos,val,1502,POS-C010253,CCOc1ncccc1CN(C)C(=O)c1ccc2nc[nH]c2c1,[M+H]+,172282,172284,311.15025,53,60.0,CCOc1ncccc1CN(C)C(=O)c1ccc2nc[nH]c2c1,4 +pos,val,1503,POS-C010258,CCOc1ncccc1CNC(=O)NCc1cccc(OC)c1,[M+H]+,183437,183439,316.16557,128,20.0,CCOc1ncccc1CNC(=O)NCc1cccc(OC)c1,8 +pos,val,1504,POS-C010261,CCOc1ncccc1CNC(=O)c1nn(CC)cc1Cl,[M+H]+,454442,454444,309.11128,38,20.0,CCOc1ncccc1CNC(=O)c1nn(CC)cc1Cl,7 +pos,val,1505,POS-C010270,CCOc1nccnc1N1CCC(NC(=O)NCc2ccccc2)C1,[M+H]+,229452,229454,342.19245,41,20.0,CCOc1nccnc1N1CCC(NC(=O)NCc2ccccc2)C1,4 +pos,val,1506,POS-C010277,CCOc1nn(CC)cc1-c1nnc(SCC(=O)N2CCc3ccccc32)n1CC,[M+H]+,322330,322332,427.19107,7,20.0,CCOc1nn(CC)cc1-c1nnc(SCC(=O)N2CCc3ccccc32)n1CC,7 +pos,val,1507,POS-C010282,CCOc1nn(CC)cc1C(=O)Nc1ccc2c(c1)OCCO2,[M+H]+,139222,139224,318.14483,23,30.0,CCOc1nn(CC)cc1C(=O)Nc1ccc2c(c1)OCCO2,7 +pos,val,1508,POS-C010300,CCS(=O)(=O)N1CCCc2cc(NC(=O)C3CC(=O)N(c4ccc(F)cc4)C3)ccc21,[M+H]+,337272,337274,446.15443,36,20.0,CCS(=O)(=O)N1CCCc2cc(NC(=O)C3CC(=O)N(c4ccc(F)cc4)C3)ccc21,7 +pos,val,1509,POS-C010311,CCS(=O)(=O)N1CCN(CC(O)c2cccs2)CC1,[M+H]+,32519,32521,305.09881,130,20.0,CCS(=O)(=O)N1CCN(CC(O)c2cccs2)CC1,4 +pos,val,1510,POS-C010312,CCS(=O)(=O)N1CCN(c2cc(C)nc(C)n2)CC1,[M+H]+,32617,32619,285.13797,14,60.0,CCS(=O)(=O)N1CCN(c2nc(C)nc(C)c2)CC1,7 +pos,val,1511,POS-C010332,CCS(=O)(=O)c1cc(F)ccc1NC(=O)NC1CCCn2nc(C)nc21,[M+H]+,142070,142072,382.13437,87,20.0,CCS(=O)(=O)c1c(NC(=O)NC2CCCn3nc(C)nc23)ccc(F)c1,7 +pos,val,1512,POS-C010337,CCS(=O)(=O)c1ccc(C(C)NC(=O)N2CCCc3cc(OC)ccc3C2)cc1,[M+H]+,343138,343140,417.18425,11,20.0,CCS(=O)(=O)c1ccc(C(C)NC(=O)N2CCCc3c(ccc(OC)c3)C2)cc1,7 +pos,val,1513,POS-C010338,CCS(=O)(=O)c1ccc(CC(=O)NC2(C(=O)O)CCCCC2)cc1,[M+H]+,192041,192043,354.13697,16,20.0,CCS(=O)(=O)c1ccc(CC(=O)NC2(C(=O)O)CCCCC2)cc1,4 +pos,val,1514,POS-C010342,CCS(=O)(=O)c1ccc2c(c1)N(Cc1nc(-c3ccccc3Cl)no1)C(=O)CO2,[M+H]+,532712,532714,434.05719,5,60.0,CCS(=O)(=O)c1ccc2c(c1)N(Cc1nc(-c3ccccc3Cl)no1)C(=O)CO2,4 +pos,val,1515,POS-C010347,CCS(=O)(=O)c1nnc(NC(=O)Cc2ccc(OC)cc2)s1,[M+H]+,507586,507588,342.05767,35,20.0,CCS(=O)(=O)c1nnc(NC(=O)Cc2ccc(OC)cc2)s1,4 +pos,val,1516,POS-C010350,CCSC1=NCCN1C(=O)c1c(-c2ccccc2Cl)noc1C,[M+H]+,125677,125679,350.07245,6,30.0,CCSC1=NCCN1C(=O)c1c(-c2ccccc2Cl)noc1C,7 +pos,val,1517,POS-C010352,CCSC1=NCCN1C(=O)c1ccc(S(=O)(=O)N(C)C)cc1,[M+H]+,73813,73815,342.09406,49,60.0,CCSC1=NCCN1C(=O)c1ccc(S(=O)(=O)N(C)C)cc1,7 +pos,val,1518,POS-C010357,CCSC1CCCCN(C(=O)c2ccn(C3CCOCC3)n2)C1,[M+H]+,526832,526834,338.18967,89,20.0,CCSC1CCCCN(C(=O)c2nn(C3CCOCC3)cc2)C1,7 +pos,val,1519,POS-C010382,CCSc1ncc(Cl)c(C(=O)NC(CC(C)C)C(=O)Nc2ccc(F)cc2)n1,[M+H]+,258009,258011,425.12088,11,20.0,CCSc1ncc(Cl)c(C(=O)NC(CC(C)C)C(=O)Nc2ccc(F)cc2)n1,4 +pos,val,1520,POS-C010383,CCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)NCc2ccc(C)cc2)n1,[M+H]+,484167,484169,453.11802,28,30.0,CCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)NCc2ccc(C)cc2)n1,4 +pos,val,1521,POS-C010385,CCSc1ncc(Cl)c(C(=O)NC(Cc2ccccc2)C(=O)Nc2ccc(OC)cc2)n1,[M+H]+,351930,351932,471.12521,64,60.0,CCSc1ncc(Cl)c(C(=O)NC(Cc2ccccc2)C(=O)Nc2ccc(OC)cc2)n1,4 +pos,val,1522,POS-C010391,CCSc1nnc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)sc(=O)n4C)CC2)s1,[M+H]+,475107,475109,500.05491,75,20.0,CCSc1nnc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)sc(=O)n4C)CC2)s1,4 +pos,val,1523,POS-C010407,CC[C@@H](C)[C@@H](CO)NC(=O)c1n[nH]c2c1CCCCC2,[M+H]+,114313,114315,280.20195,55,60.0,CC[C@@H](C)[C@@H](CO)NC(=O)c1n[nH]c2c1CCCCC2,4 +pos,val,1524,POS-C010409,CC[C@@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(O)CCl)OC(=O)CCNC(=O)[C@H](C)N(C)C(=O)[C@H](C(C)C)N(C)C1=O,[M+H]+,404670,404672,630.32642,20,30.0,CC[C@@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(O)CCl)OC(=O)CCNC(=O)[C@H](C)N(C)C(=O)[C@H](C(C)C)N(C)C1=O,7 +pos,val,1525,POS-C010428,CC[C@@H](C)[C@H](NC(=O)c1ccc2nc(-n3cccc3)sc2c1)C(=O)O,[M+H]+,529704,529706,358.12199,15,20.0,CC[C@@H](C)[C@H](NC(=O)c1cc2c(cc1)nc(-n1cccc1)s2)C(=O)O,4 +pos,val,1526,POS-C010433,CC[C@@H](C)n1cc(C)c2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(Br)cc21,[M+H]+,490604,490606,444.12811,16,20.0,CC[C@@H](C)n1cc(C)c2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(Br)cc21,12 +pos,val,1527,POS-C010437,CC[C@@H](NC(=O)Nc1cnn(CC(=O)N2CC(C)OC(C)C2)c1)c1cccc([N+](=O)[O-])c1,[M+H]+,324671,324673,445.21939,56,60.0,CC[C@@H](NC(=O)Nc1cn(CC(=O)N2CC(C)OC(C)C2)nc1)c1cc([N+](=O)[O-])ccc1,4 +pos,val,1528,POS-C010442,CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1,[M+H]+,400963,400965,522.31871,22,60.0,CC[C@@H]1C(=O)N(C)c2cnc(Nc3c(OC)cc(C(=O)NC4CCN(C)CC4)cc3)nc2N1C1CCCC1,3 +pos,val,1529,POS-C010453,CC[C@@H]1[C@H](F)C(=O)N[C@@H]1COc1nccc2cc(C(N)=O)c(OC)cc12,[M+H]+,474283,474285,362.15106,14,20.0,CC[C@@H]1[C@H](F)C(=O)N[C@@H]1COc1nccc2cc(C(N)=O)c(OC)cc12,4 +pos,val,1530,POS-C010455,CC[C@@H]1[C@H]2CCCCN3[C@H]2[C@@H](C[C@H]3[C@@H]2C[C@H](C)C(=O)O2)[C@H]2[C@@H]1OC(=O)[C@H]2C,[M+H]+,346564,346566,376.24823,150,20.0,CC[C@@H]1[C@H]2CCCCN3[C@H]2[C@@H](C[C@H]3[C@@H]2C[C@H](C)C(=O)O2)[C@H]2[C@@H]1OC(=O)[C@H]2C,4 +pos,val,1531,POS-C010457,CC[C@@](C)(Nc1ccnc(-c2c[nH]c3ncccc23)n1)C(=O)NCC(F)(F)F,[M+H]+,213016,213018,393.16452,5,20.0,CC[C@@](C)(Nc1nc(-c2c[nH]c3c2cccn3)ncc1)C(=O)NCC(F)(F)F,4 +pos,val,1532,POS-C010458,CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)C(OCCO)c2cc3ccccc3nc2-1,[M+H]+,331772,331774,409.13941,35,45.0,CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4ccccc4cc3C(OCCO)n1c2=O,4 +pos,val,1533,POS-C010459,CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](N)CC3,[M+H]+,363591,363593,436.16671,43,60.0,CC[C@@]1(O)C(=O)OCc2c1cc1-c3c(Cn1c2=O)c1c2c(c(C)c(F)cc2n3)CC[C@@H]1N,7 +pos,val,1534,POS-C010461,CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2CCNC(C)C,[M+H]+,378225,378227,434.20743,63,20.0,CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4ccccc4c(CCNC(C)C)c3Cn1c2=O,12 +pos,val,1535,POS-C010465,CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(O)cccc3nc2-1,[M+H]+,275582,275584,365.1132,28,45.0,CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4c(cc3Cn1c2=O)c(O)ccc4,7 +pos,val,1536,POS-C010466,CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(OC)cccc3nc2-1,[M+H]+,305537,305539,379.12885,4,20.0,CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4c(cc3Cn1c2=O)c(OC)ccc4,7 +pos,val,1537,POS-C010476,CC[C@H](C)C(=O)N1CCC(NC(=O)Nc2ccc(OC(F)(F)F)c(F)c2)CC1,[M+H]+,226990,226992,406.17483,33,60.0,CC[C@H](C)C(=O)N1CCC(NC(=O)Nc2cc(F)c(OC(F)(F)F)cc2)CC1,7 +pos,val,1538,POS-C010477,CC[C@H](C)C(=O)Nc1nc(-c2ccc(S(=O)(=O)N(CC)CC)cc2)cs1,[M+H]+,233346,233348,396.14101,36,20.0,CC[C@H](C)C(=O)Nc1nc(-c2ccc(S(=O)(=O)N(CC)CC)cc2)cs1,4 +pos,val,1539,POS-C010483,CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)c1nccs1)OC)N(C)C(=O)[C@@H](NC(=O)C(C)(C)N)C(C)C,[M+H]+,419116,419118,743.45243,18,30.0,CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)c1nccs1)OC)N(C)C(=O)[C@@H](NC(=O)C(C)(C)N)C(C)C,20 +pos,val,1540,POS-C010515,CC[C@H](C)[C@H]1NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](C)O)[C@@H](C)OC(=O)[C@H](Cc2ccc(OC)cc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)C(=O)[C@H](C(C)C)OC(=O)C[C@@H]1O,[M+H]+,426405,426407,1112.64894,14,30.0,CC[C@H](C)[C@H]1NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](C)O)[C@@H](C)OC(=O)[C@H](Cc2ccc(OC)cc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)C(=O)[C@H](C(C)C)OC(=O)C[C@@H]1O,7 +pos,val,1541,POS-C010533,CC[C@H]1/C=C/C=C/C[C@@H](C)[C@H](O)[C@@](C)(O)C(=O)[C@@H](C)[C@H](O)[C@@H](C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)/C=C/C(=O)O[C@@H]2[C@H](C)[C@H](CC1)O[C@]1(CC[C@H](C)[C@H](C[C@@H](C)O)O1)[C@H]2C,[M+H]+,422746,422748,791.53039,104,60.0,CC[C@H]1/C=C/C=C/C[C@@H](C)[C@H](O)[C@@](C)(O)C(=O)[C@@H](C)[C@H](O)[C@@H](C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)/C=C/C(=O)O[C@@H]2[C@H](C)[C@H](CC1)O[C@]1(CC[C@H](C)[C@H](C[C@@H](C)O)O1)[C@H]2C,7 +pos,val,1542,POS-C010542,CC[C@H]1CN2CCc3c([nH]c4ccccc34)[C@H]2C[C@@H]1/C(=C\OC)C(=O)OC,[M+H]+,343063,343065,369.21727,55,60.0,CC[C@H]1CN2CCc3c([nH]c4ccccc34)[C@H]2C[C@@H]1/C(=C\OC)C(=O)OC,7 +pos,val,1543,POS-C010545,CC[C@H]1COC(c2ccccc2NC(=O)c2ccc3ccccc3n2)=N1,[M+H]+,307041,307043,346.155,17,60.0,CC[C@H]1COC(c2ccccc2NC(=O)c2ccc3ccccc3n2)=N1,7 +pos,val,1544,POS-C010557,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)/C(=N\OC)[C@H](C)[C@@H](O)[C@]1(C)O,[M+H]+,499402,499404,763.49507,65,60.0,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)/C(=N\OC)[C@H](C)[C@@H](O)[C@]1(C)O,6 +pos,val,1545,POS-C010563,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@@H]2N[C@@H](COCCOC)O[C@H]([C@H]2C)[C@]1(C)O,[M+H]+,421527,421529,835.55258,19,20.0,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@@H]2N[C@@H](COCCOC)O[C@H]([C@H]2C)[C@]1(C)O,3 +pos,val,1546,POS-C010566,CC[C@H]1O[C@@H]2O[C@H](/C=C/C=C/C=C/c3oc(=O)cc(OC)c3C)[C@H](O)[C@]2(C)[C@@]1(C)O,[M+H]+,493204,493206,419.20643,149,20.0,CC[C@H]1O[C@@H]2O[C@H](/C=C/C=C/C=C/c3c(C)c(OC)cc(=O)o3)[C@H](O)[C@]2(C)[C@@]1(C)O,4 +pos,val,1547,POS-C010567,CC[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)C[C@@H](C)/C=C/C=C3\CO[C@@H]4/C(=N\O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2,[M+H]+,411669,411671,556.32688,91,20.0,CC[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)C[C@@H](C)/C=C/C=C3\CO[C@@H]4/C(=N\O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2,7 +pos,val,1548,POS-C010572,CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1,[M+H]+,422874,422876,825.40692,8,20.0,CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3c(OC)cc4c(c3)[C@@]35CCN6CC=C[C@@](CC)([C@@H](OC(C)=O)[C@](O)(C(=O)OC)[C@@H]3N4C=O)[C@H]65)C2)C1,2 +pos,val,1549,POS-C010582,CCc1[nH]c(=O)c(C(=O)N(C)CCn2cccn2)cc1C,[M+H]+,459682,459684,289.1659,9,20.0,CCc1c(C)cc(C(=O)N(C)CCn2cccn2)c(=O)[nH]1,7 +pos,val,1550,POS-C010592,CCc1c(-c2ccc(F)cc2)nn2c1NC(=O)C2CC(=O)Nc1ccccc1C(=O)OC,[M+H]+,349839,349841,437.16196,150,20.0,CCc1c(-c2ccc(F)cc2)nn2c1NC(=O)C2CC(=O)Nc1ccccc1C(=O)OC,7 +pos,val,1551,POS-C010600,CCc1c(C(=O)N(C)c2ccccc2)cnn1-c1ccccn1,[M+H]+,211433,211435,307.15534,3,20.0,CCc1c(C(=O)N(C)c2ccccc2)cnn1-c1ccccn1,7 +pos,val,1552,POS-C010603,CCc1c(C(=O)N/N=C/c2cn[nH]c2-c2ccc(F)cc2)csc1C,[M+H]+,528692,528694,357.11799,24,20.0,CCc1c(C)scc1C(=O)N/N=C/c1c(-c2ccc(F)cc2)[nH]nc1,7 +pos,val,1553,POS-C010605,CCc1c(C(=O)N2CCCN(C(=O)c3ccc(F)cc3)CC2)cnn1C,[M+H]+,261607,261609,359.18778,115,20.0,CCc1c(C(=O)N2CCCN(C(=O)c3ccc(F)cc3)CC2)cnn1C,7 +pos,val,1554,POS-C010613,CCc1c(C(=O)NNC(=O)C(O)c2cc(F)cc(F)c2)ccc(O)c1C,[M+H]+,209275,209277,365.13074,17,30.0,CCc1c(C(=O)NNC(=O)C(O)c2cc(F)cc(F)c2)ccc(O)c1C,4 +pos,val,1555,POS-C010622,CCc1c(C(=O)Nc2cccc(F)c2)cnn1-c1ccccn1,[M+H]+,162022,162024,311.13027,14,20.0,CCc1c(C(=O)Nc2cccc(F)c2)cnn1-c1ccccn1,4 +pos,val,1556,POS-C010631,CCc1c(C(=O)O)cnn1-c1ccccc1Cl,[M+H]+,22285,22287,251.05818,150,45.0,CCc1c(C(=O)O)cnn1-c1ccccc1Cl,7 +pos,val,1557,POS-C010643,CCc1c(C)[nH]c(SCc2ccc(Br)cc2)nc1=O,[M+H]+,62703,62705,339.01612,7,20.0,CCc1c(C)[nH]c(SCc2ccc(Br)cc2)nc1=O,11 +pos,val,1558,POS-C010655,CCc1c(C)ncnc1N1CCN(c2ccc(C#N)nc2)CC1,[M+H]+,181522,181524,309.18222,15,20.0,CCc1c(C)ncnc1N1CCN(c2ccc(C#N)nc2)CC1,5 +pos,val,1559,POS-C010661,CCc1c(C)sc(NC(=O)C2CCCCC2C(=O)O)c1C(=O)OC(C)C,[M+H]+,480991,480993,382.16827,15,15.0,CCc1c(C)sc(NC(=O)C2CCCCC2C(=O)O)c1C(=O)OC(C)C,7 +pos,val,1560,POS-C010665,CCc1c(C)sc(NC(=O)c2ccncc2)c1C(=O)OC,[M+H]+,93483,93485,305.09544,73,60.0,CCc1c(C)sc(NC(=O)c2ccncc2)c1C(=O)OC,7 +pos,val,1561,POS-C010668,CCc1c(O)cc(-c2ccc(F)cc2)n(-c2ccccc2)c1=O,[M+H]+,241455,241457,310.12378,37,60.0,CCc1c(O)cc(-c2ccc(F)cc2)n(-c2ccccc2)c1=O,4 +pos,val,1562,POS-C010674,CCc1c[nH]c(=O)c(C(=O)O)c1,[M+H]+,439072,439074,168.06552,72,60.0,CCc1c[nH]c(=O)c(C(=O)O)c1,7 +pos,val,1563,POS-C010678,CCc1cc(-c2csc(S(=O)(=O)N3CCN(c4ccc(Cl)cc4)CC3)c2)on1,[M+H]+,251327,251329,438.07074,62,20.0,CCc1cc(-c2csc(S(=O)(=O)N3CCN(c4ccc(Cl)cc4)CC3)c2)on1,4 +pos,val,1564,POS-C010695,CCc1cc(=O)oc2c(C)c(OC(C)C(=O)N[C@@H](Cc3ccccc3)C(=O)O)ccc12,[M+H]+,549094,549096,424.17546,27,30.0,CCc1cc(=O)oc2c1ccc(OC(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)c2C,4 +pos,val,1565,POS-C010707,CCc1cc(C(=O)N/N=C/c2c(C)[nH]c3ccccc23)cs1,[M+H]+,168444,168446,312.11651,89,30.0,CCc1cc(C(=O)N/N=C/c2c(C)[nH]c3ccccc23)cs1,15 +pos,val,1566,POS-C010715,CCc1cc(C(=O)NCc2cccnc2-n2ccnc2)n[nH]1,[M+H]+,94439,94441,297.14583,40,45.0,CCc1cc(C(=O)NCc2c(-n3ccnc3)nccc2)n[nH]1,4 +pos,val,1567,POS-C010729,CCc1cc(C2CC2)nc(NC(=O)c2cc3cc(F)ccc3o2)n1,[M+H]+,472199,472201,326.12993,53,20.0,CCc1cc(C2CC2)nc(NC(=O)c2cc3cc(F)ccc3o2)n1,7 +pos,val,1568,POS-C010732,CCc1cc(CC)n(-c2nc3c(c(=O)n(CC(=O)C(C)(C)C)c(=O)n3C)n2C(C)C)n1,[M+H]+,346219,346221,429.26086,27,60.0,CCc1nn(-c2nc3c(c(=O)n(CC(=O)C(C)(C)C)c(=O)n3C)n2C(C)C)c(CC)c1,7 +pos,val,1569,POS-C010746,CCc1cc(N2CCC(c3ncc[nH]3)CC2)nc(C)n1,[M+H]+,108946,108948,272.18697,95,60.0,CCc1cc(N2CCC(c3ncc[nH]3)CC2)nc(C)n1,4 +pos,val,1570,POS-C010761,CCc1cc(N2CCN(c3nc4ccccc4o3)CC2)nc(C2CC2)n1,[M+H]+,290315,290317,350.19754,73,20.0,CCc1cc(N2CCN(c3nc4ccccc4o3)CC2)nc(C2CC2)n1,5 +pos,val,1571,POS-C010765,CCc1cc(NC(=O)C(C)c2cn(C)c3ccccc23)n(C)n1,[M+H]+,475437,475439,311.18664,39,60.0,CCc1nn(C)c(NC(=O)C(C)c2cn(C)c3ccccc23)c1,7 +pos,val,1572,POS-C010767,CCc1cc(NC(=O)N2CCCC(C(N)=O)C2)c2ccccc2n1,[M+H]+,225298,225300,327.18155,9,30.0,CCc1nc2ccccc2c(NC(=O)N2CCCC(C(N)=O)C2)c1,6 +pos,val,1573,POS-C010779,CCc1cc(Nc2ccc(S(C)(=O)=O)cc2)nc(C2CC2)n1,[M+H]+,138231,138233,318.12707,11,60.0,CCc1cc(Nc2ccc(S(C)(=O)=O)cc2)nc(C2CC2)n1,4 +pos,val,1574,POS-C010786,CCc1cc2c(=O)[nH]c(CNc3cccc(Cl)c3)nc2s1,[M+H]+,86982,86984,320.06189,115,20.0,CCc1cc2c(nc(CNc3cc(Cl)ccc3)[nH]c2=O)s1,9 +pos,val,1575,POS-C010787,CCc1cc2c(=O)c(-c3ccc4c(c3)OCCCO4)c(C)oc2cc1OCC#N,[M+H]+,350395,350397,392.14925,90,20.0,CCc1cc2c(cc1OCC#N)oc(C)c(-c1cc3c(cc1)OCCCO3)c2=O,4 +pos,val,1576,POS-C010803,CCc1cc2c(Nc3cnn(C)c3C(F)F)ncnc2s1,[M+H]+,39760,39762,310.09325,4,20.0,CCc1cc2c(Nc3c(C(F)F)n(C)nc3)ncnc2s1,7 +pos,val,1577,POS-C010809,CCc1cc2c(cc1N1CCC(N3CCOCC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O,[M+H]+,406309,406311,483.27545,44,20.0,CCc1cc2c(cc1N1CCC(N3CCOCC3)CC1)C(C)(C)c1c(C2=O)c2c(cc(C#N)cc2)[nH]1,21 +pos,val,1578,POS-C010823,CCc1ccc(-c2nc(CSCC(=O)NCCc3ccccc3)c(C)o2)cc1,[M+H]+,492575,492577,395.17877,11,30.0,CCc1ccc(-c2nc(CSCC(=O)NCCc3ccccc3)c(C)o2)cc1,7 +pos,val,1579,POS-C010832,CCc1ccc(-n2nnc(C(=O)N3CCCc4ccccc43)c2C)cc1,[M+H]+,313534,313536,347.18664,34,20.0,CCc1ccc(-n2nnc(C(=O)N3CCCc4ccccc43)c2C)cc1,7 +pos,val,1580,POS-C010835,CCc1ccc(/C(C)=N/NS(=O)(=O)c2ccc(OC)cc2)s1,[M+H]+,99466,99468,339.08316,16,20.0,CCc1ccc(/C(C)=N/NS(=O)(=O)c2ccc(OC)cc2)s1,7 +pos,val,1581,POS-C010846,CCc1ccc(C(=O)N2CCN(C(=O)c3coc(=O)c4ccccc34)CC2)cc1,[M+H]+,351018,351020,391.16523,38,20.0,CCc1ccc(C(=O)N2CCN(C(=O)c3coc(=O)c4ccccc34)CC2)cc1,4 +pos,val,1582,POS-C010852,CCc1ccc(C(=O)NCCNc2cc(-n3cccn3)ncn2)cc1,[M+H]+,474482,474484,337.17713,10,15.0,CCc1ccc(C(=O)NCCNc2cc(-n3cccn3)ncn2)cc1,4 +pos,val,1583,POS-C010859,CCc1ccc(C(=O)Nc2cc(CN3CCN(C)CC3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2ccnn2c1,[M+H]+,405610,405612,547.24277,36,60.0,CCc1c(C#Cc2cn3nccc3nc2)cc(C(=O)Nc2cc(CN3CCN(C)CC3)cc(C(F)(F)F)c2)cc1,7 +pos,val,1584,POS-C010861,CCc1ccc(C(=O)Nc2cccc(NC(=O)c3ccc(CC)cc3)n2)cc1,[M+H]+,546998,547000,374.1863,26,45.0,CCc1ccc(C(=O)Nc2nc(NC(=O)c3ccc(CC)cc3)ccc2)cc1,4 +pos,val,1585,POS-C010876,CCc1ccc(C2SCC(=O)N2Cc2ccc(OC)cc2)cc1,[M+H]+,479787,479789,328.13658,20,15.0,CCc1ccc(C2SCC(=O)N2Cc2ccc(OC)cc2)cc1,4 +pos,val,1586,POS-C010879,CCc1ccc(CCNC(=O)C2CCCc3nnn(C)c32)cc1,[M+H]+,476107,476109,313.20229,11,20.0,CCc1ccc(CCNC(=O)C2CCCc3c2n(C)nn3)cc1,7 +pos,val,1587,POS-C010880,CCc1ccc(CCNC(=O)c2ccc(C3(O)COC3)cc2)cc1,[M+H]+,291082,291084,326.17507,12,20.0,CCc1ccc(CCNC(=O)c2ccc(C3(O)COC3)cc2)cc1,4 +pos,val,1588,POS-C010883,CCc1ccc(CN(C(C)=O)c2nc3nc(C)c(C)c(=O)n3[nH]2)cc1,[M+H]+,474982,474984,340.1768,7,20.0,CCc1ccc(CN(C(C)=O)c2nc3nc(C)c(C)c(=O)n3[nH]2)cc1,4 +pos,val,1589,POS-C010887,CCc1ccc(CNC(=O)N2CCCC(N3CCCC3)C2)s1,[M+H]+,471661,471663,322.19476,37,60.0,CCc1ccc(CNC(=O)N2CCCC(N3CCCC3)C2)s1,7 +pos,val,1590,POS-C010893,CCc1ccc(N2C(=O)CC(N(CCc3ccc(OC)cc3)C(=O)c3ccc(Cl)cc3)C2=O)cc1,[M+H]+,398197,398199,491.17321,75,20.0,CCc1ccc(N2C(=O)CC(N(CCc3ccc(OC)cc3)C(=O)c3ccc(Cl)cc3)C2=O)cc1,7 +pos,val,1591,POS-C010908,CCc1ccc(NC(=O)Nc2cnn(CC3CCCO3)c2)cc1F,[M+H]+,182738,182740,333.17213,72,60.0,CCc1c(F)cc(NC(=O)Nc2cn(CC3CCCO3)nc2)cc1,7 +pos,val,1592,POS-C010912,CCc1ccc(NC(=O)c2sc(-c3cccn3CC)nc2C)cc1,[M+H]+,256654,256656,340.14781,11,20.0,CCc1ccc(NC(=O)c2c(C)nc(-c3cccn3CC)s2)cc1,7 +pos,val,1593,POS-C010914,CCc1ccc(NCCC(=O)c2ccc(Br)cc2)cc1,[M+H]+,169905,169907,332.06445,12,15.0,CCc1ccc(NCCC(=O)c2ccc(Br)cc2)cc1,4 +pos,val,1594,POS-C010916,CCc1ccc(Nc2ncnc3c2cnn3Cc2ccc(C)cc2)cc1,[M+H]+,311545,311547,344.18697,12,60.0,CCc1ccc(Nc2ncnc3c2cnn3Cc2ccc(C)cc2)cc1,13 +pos,val,1595,POS-C010944,CCc1ccc(S(=O)(=O)Nc2cc(-c3cccs3)nn2-c2ccccc2)cc1,[M+H]+,307187,307189,410.09914,45,60.0,CCc1ccc(S(=O)(=O)Nc2cc(-c3cccs3)nn2-c2ccccc2)cc1,7 +pos,val,1596,POS-C010949,CCc1ccc2c(Cl)c(C(=O)NCc3ccccn3)sc2c1,[M+H]+,161285,161287,331.06664,11,30.0,CCc1ccc2c(Cl)c(C(=O)NCc3ccccn3)sc2c1,4 +pos,val,1597,POS-C010950,CCc1ccc2c(c1)CCN(C(=O)NCc1ccn(C(C)C)n1)C2,[M+H]+,268757,268759,327.21794,25,60.0,CCc1cc2c(cc1)CN(C(=O)NCc1nn(C(C)C)cc1)CC2,7 +pos,val,1598,POS-C010952,CCc1ccc2nc(C)cc(C(=O)N3CCSCC3)c2c1,[M+H]+,469090,469092,301.13691,29,45.0,CCc1cc2c(C(=O)N3CCSCC3)cc(C)nc2cc1,6 +pos,val,1599,POS-C010953,CCc1ccc2nc(N(CCCN3CCOCC3)C(=O)c3cccs3)sc2c1,[M+H]+,319972,319974,416.1461,13,20.0,CCc1ccc2nc(N(CCCN3CCOCC3)C(=O)c3cccs3)sc2c1,7 +pos,val,1600,POS-C010957,CCc1ccc2occ(C(=O)N3CCCC3c3cn(C)nc3C)c2c1,[M+H]+,289445,289447,338.1863,8,20.0,CCc1cc2c(cc1)occ2C(=O)N1CCCC1c1cn(C)nc1C,6 +pos,val,1601,POS-C010967,CCc1cccc(C)c1NC(=O)CSc1nc(C)c(C)o1,[M+H]+,142376,142378,305.13182,47,30.0,CCc1cccc(C)c1NC(=O)CSc1nc(C)c(C)o1,7 +pos,val,1602,POS-C010972,CCc1cccc(C)c1NC(=O)Cn1c(=O)n(CC(C)C)c(=O)c2nscc21,[M+H]+,293346,293348,401.16419,15,60.0,CCc1cccc(C)c1NC(=O)Cn1c(=O)n(CC(C)C)c(=O)c2nscc21,4 +pos,val,1603,POS-C010976,CCc1cccc(C)c1NS(=O)(=O)c1cnc2n1CCC2,[M+H]+,102822,102824,306.12707,19,60.0,CCc1cccc(C)c1NS(=O)(=O)c1cnc2CCCn12,7 +pos,val,1604,POS-C010986,CCc1cccc(CC)c1NC(=O)COC(=O)C1C2CC3OC(=O)C1C3C2,[M+H]+,321081,321083,372.18055,25,30.0,CCc1c(NC(=O)COC(=O)C2C3CC4OC(=O)C2C4C3)c(CC)ccc1,4 +pos,val,1605,POS-C010988,CCc1cccc(CC)c1NC(=O)Cn1cnc2scc(-c3ccc(OC)cc3)c2c1=O,[M+H]+,376701,376703,448.16894,53,20.0,CCc1cccc(CC)c1NC(=O)Cn1cnc2scc(-c3ccc(OC)cc3)c2c1=O,7 +pos,val,1606,POS-C011022,CCc1ccccc1N(C)S(=O)(=O)c1ccccc1-c1nc(-c2ccccc2)no1,[M+H]+,349990,349992,420.13764,71,20.0,CCc1ccccc1N(C)S(=O)(=O)c1ccccc1-c1nc(-c2ccccc2)no1,7 +pos,val,1607,POS-C011028,CCc1ccccc1N1CN(Cc2ccccc2)CNC1=S,[M+H]+,221852,221854,312.1529,23,20.0,CCc1ccccc1N1CN(Cc2ccccc2)CNC1=S,7 +pos,val,1608,POS-C011041,CCc1ccccc1NC(=O)c1ccc(C(=O)c2ccccc2)cc1,[M+H]+,330839,330841,330.14885,16,20.0,CCc1ccccc1NC(=O)c1ccc(C(=O)c2ccccc2)cc1,7 +pos,val,1609,POS-C011042,CCc1ccccc1NC(=O)c1cccn1Cc1noc(C)n1,[M+H]+,172236,172238,311.15025,29,20.0,CCc1ccccc1NC(=O)c1cccn1Cc1noc(C)n1,7 +pos,val,1610,POS-C011068,CCc1ccnc(C(=O)NC2CCCN(CC(F)(F)F)C2=O)c1,[M+H]+,98661,98663,330.14239,29,60.0,CCc1cc(C(=O)NC2CCCN(CC(F)(F)F)C2=O)ncc1,7 +pos,val,1611,POS-C011071,CCc1ccsc1C(=O)N1CCC(N2CCNC2=O)CC1,[M+H]+,108368,108370,308.14272,34,60.0,CCc1c(C(=O)N2CCC(N3CCNC3=O)CC2)scc1,7 +pos,val,1612,POS-C011085,CCc1cnc(N2CCC(c3nnc4ccc(C5CC5)nn34)CC2)nc1,[M+H]+,263138,263140,350.20877,71,60.0,CCc1cnc(N2CCC(c3nnc4ccc(C5CC5)nn34)CC2)nc1,5 +pos,val,1613,POS-C011086,CCc1cnc(N2CCCC(COc3cccc(OC)n3)C2)nc1,[M+H]+,476683,476685,329.1972,22,60.0,CCc1cnc(N2CCCC(COc3cccc(OC)n3)C2)nc1,7 +pos,val,1614,POS-C011097,CCc1cnc(OC2CCN(C(=O)CN3C(=O)CCC3=O)CC2)nc1,[M+H]+,526010,526012,347.17138,35,20.0,CCc1cnc(OC2CCN(C(=O)CN3C(=O)CCC3=O)CC2)nc1,7 +pos,val,1615,POS-C011102,CCc1cnc(OC2CCN(C3CCSCC3)CC2)nc1,[M+H]+,153685,153687,308.17911,7,20.0,CCc1cnc(OC2CCN(C3CCSCC3)CC2)nc1,7 +pos,val,1616,POS-C011105,CCc1cnc(OC2CCN(Cc3sccc3C)CC2)nc1,[M+H]+,190772,190774,318.16346,8,15.0,CCc1cnc(OC2CCN(Cc3sccc3C)CC2)nc1,7 +pos,val,1617,POS-C011112,CCc1cncc(C(=O)NC2CCCN(c3cc(C)nn3C)C2)c1,[M+H]+,233597,233599,328.21319,114,45.0,CCc1cc(C(=O)NC2CCCN(c3cc(C)nn3C)C2)cnc1,7 +pos,val,1618,POS-C011115,CCc1cnccc1CNC(=O)C1CC(O)CN1C(=O)Cc1ccccc1F,[M+H]+,317216,317218,386.18745,44,60.0,CCc1c(CNC(=O)C2CC(O)CN2C(=O)Cc2ccccc2F)ccnc1,7 +pos,val,1619,POS-C011117,CCc1cnn2c(NCc3ccc[n+]([O-])c3)cc(N3CCCC[C@H]3CCO)nc12,[M+H]+,324603,324605,397.23465,150,20.0,CCc1c2nc(N3CCCC[C@H]3CCO)cc(NCc3c[n+]([O-])ccc3)n2nc1,15 +pos,val,1620,POS-C011123,CCc1csc(-n2cc(C(=O)N3CCc4c(Cl)cccc4C3)cn2)n1,[M+H]+,205978,205980,373.08844,150,20.0,CCc1csc(-n2cc(C(=O)N3CCc4c(cccc4Cl)C3)cn2)n1,4 +pos,val,1621,POS-C011142,CCc1nc(-c2csc(S(=O)(=O)N3CCCC(C(=O)NC4CCC(C)CC4)C3)c2)no1,[M+H]+,325862,325864,467.17812,25,30.0,CCc1nc(-c2csc(S(=O)(=O)N3CCCC(C(=O)NC4CCC(C)CC4)C3)c2)no1,4 +pos,val,1622,POS-C011153,CCc1nc(C(=O)O)co1,[M+H]+,557629,557631,142.04987,15,20.0,CCc1nc(C(=O)O)co1,4 +pos,val,1623,POS-C011155,CCc1nc(C(=O)O)nn1-c1ccccc1Cl,[M+H]+,447658,447660,252.05343,14,45.0,CCc1nc(C(=O)O)nn1-c1ccccc1Cl,6 +pos,val,1624,POS-C011162,CCc1nc(C)c(-c2nc(C3(c4cc(F)ccc4C)CC3)no2)o1,[M+H]+,209515,209517,328.14558,13,60.0,CCc1nc(C)c(-c2nc(C3(c4c(C)ccc(F)c4)CC3)no2)o1,4 +pos,val,1625,POS-C011164,CCc1nc(C)c(C(=O)O)o1,[M+H]+,434617,434619,156.06552,14,20.0,CCc1nc(C)c(C(=O)O)o1,7 +pos,val,1626,POS-C011170,CCc1nc(C)cn1S(=O)(=O)c1ccc(NC(C)=O)cc1,[M+H]+,69211,69213,308.10634,28,20.0,CCc1nc(C)cn1S(=O)(=O)c1ccc(NC(C)=O)cc1,7 +pos,val,1627,POS-C011176,CCc1nc(CC(=O)N2CCC(c3ccccn3)CC2)cs1,[M+H]+,184078,184080,316.14781,23,30.0,CCc1nc(CC(=O)N2CCC(c3ccccn3)CC2)cs1,7 +pos,val,1628,POS-C011182,CCc1nc(CNC(=O)NC2CCOC23CCCCC3)co1,[M+H]+,464869,464871,308.19687,144,20.0,CCc1nc(CNC(=O)NC2CCOC23CCCCC3)co1,7 +pos,val,1629,POS-C011183,CCc1nc(CNC(=O)c2cc(F)cc(Br)c2C)co1,[M+H]+,60023,60025,341.02954,16,20.0,CCc1nc(CNC(=O)c2c(C)c(Br)cc(F)c2)co1,4 +pos,val,1630,POS-C011191,CCc1nc(N2CC3CN(c4ncc(F)cn4)CC3C2)[nH]c(=O)c1F,[M+H]+,133950,133952,349.15829,31,20.0,CCc1nc(N2CC3CN(c4ncc(F)cn4)CC3C2)[nH]c(=O)c1F,7 +pos,val,1631,POS-C011201,CCc1nc2c(=O)n(CC(=O)N3CCCCC3)nc(C)c2s1,[M+H]+,106459,106461,321.13797,61,20.0,CCc1nc2c(=O)n(CC(=O)N3CCCCC3)nc(C)c2s1,12 +pos,val,1632,POS-C011202,CCc1nc2c(=O)n(CC(=O)N3CCN(c4ccccc4)CC3)nc(C)c2s1,[M+H]+,290639,290641,398.16452,9,15.0,CCc1nc2c(=O)n(CC(=O)N3CCN(c4ccccc4)CC3)nc(C)c2s1,4 +pos,val,1633,POS-C011204,CCc1nc2c(C)nc(C)cc2n1-c1ccc(CCNC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1,[M+H]+,386938,386940,492.20639,3,30.0,CCc1nc2c(cc(C)nc2C)n1-c1ccc(CCNC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1,7 +pos,val,1634,POS-C011205,CCc1nc2c(NC(=O)CCc3ccc(OC)cc3)cccn2n1,[M+H]+,218703,218705,325.1659,8,20.0,CCc1nc2c(NC(=O)CCc3ccc(OC)cc3)cccn2n1,7 +pos,val,1635,POS-C011206,CCc1nc2c(NC(=O)NCCc3ccccc3)cccn2n1,[M+H]+,176977,176979,310.16624,21,60.0,CCc1nc2c(NC(=O)NCCc3ccccc3)cccn2n1,7 +pos,val,1636,POS-C011207,CCc1nc2c(NC(=O)NCc3ccc(F)cc3)cccn2n1,[M+H]+,126756,126758,314.14116,25,60.0,CCc1nc2c(NC(=O)NCc3ccc(F)cc3)cccn2n1,7 +pos,val,1637,POS-C011233,CCc1nc2ccccc2c(C(=O)Nc2ccc(F)cc2)c1C,[M+H]+,243413,243415,309.13977,95,20.0,CCc1nc2ccccc2c(C(=O)Nc2ccc(F)cc2)c1C,4 +pos,val,1638,POS-C011236,CCc1nc2ccccc2n1CC(=O)O,[M+H]+,13040,13042,205.09715,37,45.0,CCc1nc2ccccc2n1CC(=O)O,7 +pos,val,1639,POS-C011240,CCc1nc2sc(C(C)C)nn2c1S(=O)(=O)NCc1cccs1,[M+H]+,72309,72311,371.06646,57,45.0,CCc1c(S(=O)(=O)NCc2cccs2)n2nc(C(C)C)sc2n1,7 +pos,val,1640,POS-C011241,CCc1nc2sc(C(c3ccc(F)c(F)c3)N3CCN(c4ccc(F)cc4)CC3)c(O)n2n1,[M+H]+,350689,350691,474.15699,68,60.0,CCc1nn2c(O)c(C(c3cc(F)c(F)cc3)N3CCN(c4ccc(F)cc4)CC3)sc2n1,7 +pos,val,1641,POS-C011260,CCc1ncnc(N(C)CC2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)c1F,[M+H]+,479816,479818,439.19763,51,60.0,CCc1ncnc(N(C)CC2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)c1F,7 +pos,val,1642,POS-C011263,CCc1ncnc(N2CC(Cn3cc(Br)cn3)C2)c1F,[M+H]+,42712,42714,340.05676,35,45.0,CCc1ncnc(N2CC(Cn3cc(Br)cn3)C2)c1F,7 +pos,val,1643,POS-C011270,CCc1ncnc(N2CCC(CNc3ccccn3)C2)c1F,[M+H]+,142003,142005,302.17755,89,60.0,CCc1c(F)c(N2CCC(CNc3ccccn3)C2)ncn1,7 +pos,val,1644,POS-C011275,CCc1ncnc(N2CCC(c3ccc4cccnc4n3)CC2)c1F,[M+H]+,252011,252013,338.17755,5,20.0,CCc1ncnc(N2CCC(c3ccc4cccnc4n3)CC2)c1F,7 +pos,val,1645,POS-C011278,CCc1ncnc(N2CCCC(COc3cc(C#N)ccn3)C2)c1F,[M+H]+,530148,530150,342.17246,26,20.0,CCc1ncnc(N2CCCC(COc3cc(C#N)ccn3)C2)c1F,7 +pos,val,1646,POS-C011285,CCc1ncnc(N2CCN(C(CO)c3ccc(Cl)cc3)CC2)c1F,[M+H]+,223313,223315,365.15389,25,20.0,CCc1c(F)c(N2CCN(C(CO)c3ccc(Cl)cc3)CC2)ncn1,7 +pos,val,1647,POS-C011294,CCc1ncnc(Nc2cc(OC)c(OC)c(OC)c2)c1F,[M+H]+,98812,98814,308.1405,40,45.0,CCc1c(F)c(Nc2cc(OC)c(OC)c(OC)c2)ncn1,15 +pos,val,1648,POS-C011300,CCc1ncnc(OC2CCN(C(=O)c3cccnc3C)C2)c1F,[M+H]+,174963,174965,331.15648,16,20.0,CCc1ncnc(OC2CCN(C(=O)c3cccnc3C)C2)c1F,4 +pos,val,1649,POS-C011305,CCc1ncsc1C(=O)O,[M+H]+,430244,430246,158.02702,114,20.0,CCc1c(C(=O)O)scn1,6 +pos,val,1650,POS-C011312,CCc1nn(C)c2n[nH]c(NC(=O)C3CCc4cccc(O)c43)c12,[M+H]+,177197,177199,326.16115,27,30.0,CCc1nn(C)c2n[nH]c(NC(=O)C3CCc4c3c(O)ccc4)c12,4 +pos,val,1651,POS-C011320,CCc1nn(C)cc1CNc1ccc(Cl)c(C(=O)O)c1,[M+H]+,65257,65259,294.10038,147,20.0,CCc1nn(C)cc1CNc1cc(C(=O)O)c(Cl)cc1,4 +pos,val,1652,POS-C011322,CCc1nn(C)cc1NC(=O)Cn1c(-c2ccc(F)cc2)c(C)sc1=O,[M+H]+,213292,213294,375.12855,58,60.0,CCc1nn(C)cc1NC(=O)Cn1c(-c2ccc(F)cc2)c(C)sc1=O,7 +pos,val,1653,POS-C011325,CCc1nn(C)cc1NC(=O)NCC1(O)CCCCC1,[M+H]+,79303,79305,281.1972,150,20.0,CCc1nn(C)cc1NC(=O)NCC1(O)CCCCC1,7 +pos,val,1654,POS-C011327,CCc1nn(C)cc1NC(=O)Nc1ccc2c(c1)OC(C)(C)O2,[M+H]+,143624,143626,317.16082,12,30.0,CCc1nn(C)cc1NC(=O)Nc1cc2c(cc1)OC(C)(C)O2,7 +pos,val,1655,POS-C011340,CCc1nn2c(CNS(=O)(=O)c3ccc4c(c3)CCC4)c(-c3ccccc3)nc2s1,[M+H]+,334499,334501,439.12569,101,20.0,CCc1nn2c(CNS(=O)(=O)c3ccc4c(c3)CCC4)c(-c3ccccc3)nc2s1,7 +pos,val,1656,POS-C011341,CCc1nn2c(NCCOCCO)cc(C)nc2c1-c1ccccc1,[M+H]+,265348,265350,341.1972,15,60.0,CCc1nn2c(NCCOCCO)cc(C)nc2c1-c1ccccc1,5 +pos,val,1657,POS-C011343,CCc1nn2c(nnc3c(=O)n(CCc4c[nH]c5ccccc45)ccc32)c1-c1ccc(F)cc1,[M+H]+,383456,383458,453.18336,27,60.0,CCc1nn2c(c1-c1ccc(F)cc1)nnc1c2ccn(CCc2c[nH]c3ccccc23)c1=O,4 +pos,val,1658,POS-C011352,CCc1nnc(C2CCN(C(=O)c3ccc(Cl)s3)CC2)s1,[M+H]+,65385,65387,342.04961,10,20.0,CCc1nnc(C2CCN(C(=O)c3ccc(Cl)s3)CC2)s1,4 +pos,val,1659,POS-C011353,CCc1nnc(C2CCN(C(=O)c3ccccc3OC)CC2)s1,[M+H]+,525504,525506,332.14272,5,20.0,CCc1nnc(C2CCN(C(=O)c3ccccc3OC)CC2)s1,7 +pos,val,1660,POS-C011356,CCc1nnc(C2CCN(c3ncnc4ccsc34)CC2)s1,[M+H]+,458526,458528,332.09981,14,20.0,CCc1nnc(C2CCN(c3ncnc4ccsc34)CC2)s1,5 +pos,val,1661,POS-C011363,CCc1nnc(NC(=O)COc2ccc(C)cc2-n2nc3ccccc3n2)s1,[M+H]+,247569,247571,395.12847,108,20.0,CCc1nnc(NC(=O)COc2c(-n3nc4ccccc4n3)cc(C)cc2)s1,7 +pos,val,1662,POS-C011366,CCc1nnc(NC(=O)N(C)C(C)c2cccs2)s1,[M+H]+,450505,450507,297.08383,60,20.0,CCc1nnc(NC(=O)N(C)C(C)c2cccs2)s1,4 +pos,val,1663,POS-C011375,CCc1nnc(SCC(=O)Nc2cc(Cl)cc(Cl)c2)n1N,[M+H]+,24958,24960,346.02906,7,20.0,CCc1nnc(SCC(=O)Nc2cc(Cl)cc(Cl)c2)n1N,12 +pos,val,1664,POS-C011377,CCc1nnc([C@H]2C[C@@H](O)CN2C(=O)C(C)N2CCc3ccccc32)o1,[M+H]+,535775,535777,357.19212,24,30.0,CCc1nnc([C@H]2C[C@@H](O)CN2C(=O)C(C)N2CCc3ccccc32)o1,7 +pos,val,1665,POS-C011378,CCc1nnc([C@H]2C[C@@H](O)CN2C(=O)C2=NN(c3cccc(C)c3)C(=O)CC2)o1,[M+H]+,290785,290787,398.18228,35,30.0,CCc1nnc([C@H]2C[C@@H](O)CN2C(=O)C2=NN(c3cccc(C)c3)C(=O)CC2)o1,7 +pos,val,1666,POS-C011380,CCc1nnc([C@H]2C[C@@H](O)CN2C(=O)C2COc3ccc(Cl)cc3C2)o1,[M+H]+,530006,530008,378.12151,20,30.0,CCc1nnc([C@H]2C[C@@H](O)CN2C(=O)C2COc3c(cc(Cl)cc3)C2)o1,4 +pos,val,1667,POS-C011384,CCc1nnc([C@H]2C[C@@H](O)CN2C(=O)c2cc(F)cc(Br)c2)o1,[M+H]+,89031,89033,384.03536,33,20.0,CCc1nnc([C@H]2C[C@@H](O)CN2C(=O)c2cc(F)cc(Br)c2)o1,4 +pos,val,1668,POS-C011393,CCc1nnc2ccc(-c3noc(Cc4cccc(Cl)c4)n3)cn12,[M+H]+,158966,158968,340.09596,86,20.0,CCc1nnc2ccc(-c3noc(Cc4cccc(Cl)c4)n3)cn12,5 +pos,val,1669,POS-C011403,CCc1noc(C(C)N2CCN(c3cccc4[nH]c(=O)[nH]c34)CC2)n1,[M+H]+,189057,189059,343.1877,69,20.0,CCc1noc(C(C)N2CCN(c3c4[nH]c(=O)[nH]c4ccc3)CC2)n1,7 +pos,val,1670,POS-C011408,CCc1noc(CN(C)C(=O)c2nc(C)c(C)c(N3CC[C@@H](N(C)C)C3)n2)n1,[M+H]+,272158,272160,388.24555,67,60.0,CCc1noc(CN(C)C(=O)c2nc(C)c(C)c(N3CC[C@@H](N(C)C)C3)n2)n1,7 +pos,val,1671,POS-C011409,CCc1noc(COCC(=O)N2CCOC3(CCCCCC3)C2)n1,[M+H]+,196570,196572,338.20743,49,60.0,CCc1noc(COCC(=O)N2CCOC3(CCCCCC3)C2)n1,7 +pos,val,1672,POS-C011429,CCc1occc1C(=O)N(C)CC1(O)CCOCC1,[M+H]+,77589,77591,268.15433,36,15.0,CCc1c(C(=O)N(C)CC2(O)CCOCC2)cco1,4 +pos,val,1673,POS-C011453,CCn1c(=O)[nH]c2cc(C(=O)N3CCC(C(=O)Nc4ccc5c(c4)OCO5)CC3)ccc2c1=O,[M+H]+,365816,365818,465.17686,36,20.0,CCn1c(=O)[nH]c2c(ccc(C(=O)N3CCC(C(=O)Nc4cc5c(cc4)OCO5)CC3)c2)c1=O,4 +pos,val,1674,POS-C011457,CCn1c(=O)c(-c2ccc(-c3cncc(C)n3)cc2Cl)cc2cnc(NCCC3CCN(C)CC3)nc21,[M+H]+,399184,399186,518.24296,13,45.0,CCn1c(=O)c(-c2c(Cl)cc(-c3nc(C)cnc3)cc2)cc2cnc(NCCC3CCN(C)CC3)nc21,6 +pos,val,1675,POS-C011465,CCn1c(=O)c(N2CCN(C(=O)COc3ccc(Cl)cc3C)CC2)nc2ccncc21,[M+H]+,337146,337148,442.16404,65,45.0,CCn1c(=O)c(N2CCN(C(=O)COc3ccc(Cl)cc3C)CC2)nc2ccncc21,7 +pos,val,1676,POS-C011466,CCn1c(=O)c(NCCNC(=O)C(C)C)nc2ccccc21,[M+H]+,148946,148948,303.18155,21,60.0,CCn1c(=O)c(NCCNC(=O)C(C)C)nc2ccccc21,7 +pos,val,1677,POS-C011485,CCn1c(C(=O)O)c[nH]c1=O,[M+H]+,430789,430791,157.06077,18,15.0,CCn1c(C(=O)O)c[nH]c1=O,4 +pos,val,1678,POS-C011486,CCn1c(C)c(-c2nc(C3CC3)no2)c(S(=O)(=O)NCC(C)C)c1C,[M+H]+,526793,526795,367.17984,150,45.0,CCn1c(C)c(-c2nc(C3CC3)no2)c(S(=O)(=O)NCC(C)C)c1C,12 +pos,val,1679,POS-C011496,CCn1c(C2CCN(C(=O)CCCc3ccccc3)C2)nc2cccnc21,[M+H]+,545954,545956,363.21794,6,20.0,CCn1c(C2CCN(C(=O)CCCc3ccccc3)C2)nc2cccnc21,7 +pos,val,1680,POS-C011500,CCn1c(C2CCN(S(=O)(=O)c3cccc4nsnc34)C2)nc2cccnc21,[M+H]+,212039,212041,415.10054,45,20.0,CCn1c(C2CCN(S(=O)(=O)c3cccc4nsnc34)C2)nc2cccnc21,5 +pos,val,1681,POS-C011501,CCn1c(C2CCN(c3ncnc4ccsc34)CC2)n[nH]c1=O,[M+H]+,101399,101401,331.13356,7,20.0,CCn1c(C2CCN(c3c4sccc4ncn3)CC2)n[nH]c1=O,5 +pos,val,1682,POS-C011507,CCn1c(CCNC(=O)c2ccc3c(c2)OCO3)nc2cccnc21,[M+H]+,529433,529435,339.14517,12,60.0,CCn1c(CCNC(=O)c2ccc3c(c2)OCO3)nc2cccnc21,7 +pos,val,1683,POS-C011508,CCn1c(CCNC(=O)c2ccc3ccccc3n2)nc2cccnc21,[M+H]+,280591,280593,346.16624,3,30.0,CCn1c(CCNC(=O)c2ccc3ccccc3n2)nc2cccnc21,7 +pos,val,1684,POS-C011510,CCn1c(CN(C)C2CCCN(c3ccccc3)C2)nc2cc(C(=O)O)ccc21,[M+H]+,357849,357851,393.2285,14,15.0,CCn1c(CN(C)C2CCCN(c3ccccc3)C2)nc2c1ccc(C(=O)O)c2,7 +pos,val,1685,POS-C011514,CCn1c(CNC(=O)C2CCC2)nc2c1CN(S(=O)(=O)c1ccc(Cl)cc1)CC2,[M+H]+,294425,294427,437.14086,97,20.0,CCn1c(CNC(=O)C2CCC2)nc2c1CN(S(=O)(=O)c1ccc(Cl)cc1)CC2,7 +pos,val,1686,POS-C011522,CCn1c(CSc2nccc(C)n2)nc2cc(NC(=O)COc3cccc(C)c3)ccc21,[M+H]+,366604,366606,448.18017,38,45.0,CCn1c(CSc2nccc(C)n2)nc2cc(NC(=O)COc3cccc(C)c3)ccc21,4 +pos,val,1687,POS-C011524,CCn1c(Cc2ccccc2C)nnc1N1CCCC(C)(OC)C1,[M+H]+,271414,271416,329.23359,20,60.0,CCn1c(Cc2ccccc2C)nnc1N1CCCC(C)(OC)C1,7 +pos,val,1688,POS-C011529,CCn1c(NC(=O)C2Cc3ccccc3C2)nc2cccnc21,[M+H]+,211339,211341,307.15534,6,60.0,CCn1c(NC(=O)C2Cc3ccccc3C2)nc2c1nccc2,7 +pos,val,1689,POS-C011545,CCn1c(SCC(=O)Nc2nccs2)nnc1-c1ccco1,[M+H]+,40658,40660,336.05834,33,60.0,CCn1c(SCC(=O)Nc2nccs2)nnc1-c1ccco1,7 +pos,val,1690,POS-C011553,CCn1c(SCc2ccccc2C#N)nnc1-c1ccc(N)cc1,[M+H]+,208109,208111,336.12774,22,20.0,CCn1c(SCc2ccccc2C#N)nnc1-c1ccc(N)cc1,7 +pos,val,1691,POS-C011571,CCn1c2ccccc2n2c(SCc3nc4ccccc4[nH]3)nnc12,[M+H]+,205176,205178,349.12299,43,60.0,CCn1c2ccccc2n2c(SCc3nc4ccccc4[nH]3)nnc12,7 +pos,val,1692,POS-C011572,CCn1c2ccccc2n2cc(-c3ccc(Br)cc3)nc12,[M+H]+,158426,158428,340.04439,38,60.0,CCn1c2ccccc2n2cc(-c3ccc(Br)cc3)nc12,5 +pos,val,1693,POS-C011581,CCn1cc(-c2ccc(OC)cc2)cc1C(=O)NC(C)c1cccnc1,[M+H]+,487507,487509,350.1863,150,20.0,CCn1cc(-c2ccc(OC)cc2)cc1C(=O)NC(C)c1cccnc1,7 +pos,val,1694,POS-C011582,CCn1cc(-c2ccc3c(c2)CCN3C(=O)Cc2cccc(OC(F)(F)F)c2)c2c(N)ncnc21,[M+H]+,374299,374301,482.17984,150,20.0,CCn1cc(-c2cc3c(cc2)N(C(=O)Cc2cc(OC(F)(F)F)ccc2)CC3)c2c(N)ncnc21,6 +pos,val,1695,POS-C011587,CCn1cc(-c2nc(-c3ccncc3)no2)c(=O)c2ccccc21,[M+H]+,200635,200637,319.11895,22,45.0,CCn1cc(-c2nc(-c3ccncc3)no2)c(=O)c2ccccc21,7 +pos,val,1696,POS-C011593,CCn1cc(/C=N/NC(=O)COc2cccc(C)c2C)c(C)n1,[M+H]+,187956,187958,315.18155,102,60.0,CCn1cc(/C=N/NC(=O)COc2cccc(C)c2C)c(C)n1,7 +pos,val,1697,POS-C011595,CCn1cc(/C=N/NC(=O)c2ccc3c(c2)OCO3)c(C)n1,[M+H]+,457582,457584,301.12952,16,20.0,CCn1cc(/C=N/NC(=O)c2ccc3c(c2)OCO3)c(C)n1,7 +pos,val,1698,POS-C011601,CCn1cc(C#N)c(=O)c2cc(F)c(N3CCOCC3)cc21,[M+H]+,126502,126504,302.12993,121,20.0,CCn1cc(C#N)c(=O)c2cc(F)c(N3CCOCC3)cc21,10 +pos,val,1699,POS-C011617,CCn1cc(C(=O)Nc2nnc(C)n2C2CC2)c(C(F)(F)F)n1,[M+H]+,43257,43259,329.13322,26,20.0,CCn1cc(C(=O)Nc2nnc(C)n2C2CC2)c(C(F)(F)F)n1,15 +pos,val,1700,POS-C011619,CCn1cc(C(=O)Nc2sc(C)c(C)c2C(=O)OC)cn1,[M+H]+,69237,69239,308.10634,16,20.0,CCn1cc(C(=O)Nc2sc(C)c(C)c2C(=O)OC)cn1,4 +pos,val,1701,POS-C011627,CCn1cc(C(=O)O)c(=O)c2cc3c(cc21)OCO3,[M+H]+,37578,37580,262.071,71,60.0,CCn1cc(C(=O)O)c(=O)c2cc3c(cc21)OCO3,5 +pos,val,1702,POS-C011629,CCn1cc(C(=O)O)c(=O)c2ccc(C)nc21,[M+H]+,24493,24495,233.09207,55,20.0,CCn1cc(C(=O)O)c(=O)c2c1nc(C)cc2,17 +pos,val,1703,POS-C011641,CCn1cc(C2CCN(C(=O)c3ccc4[nH]c(=O)n(C)c4c3)CC2)cn1,[M+H]+,535201,535203,354.19245,15,30.0,CCn1cc(C2CCN(C(=O)c3cc4c(cc3)[nH]c(=O)n4C)CC2)cn1,6 +pos,val,1704,POS-C011645,CCn1cc(CC(=O)O)cn1,[M+H]+,557779,557781,155.0815,48,60.0,CCn1cc(CC(=O)O)cn1,7 +pos,val,1705,POS-C011666,CCn1cc(NC(=O)N2CCN(c3ccc(C#N)cn3)CC2)cn1,[M+H]+,518803,518805,326.17238,54,60.0,CCn1cc(NC(=O)N2CCN(c3ncc(C#N)cc3)CC2)cn1,7 +pos,val,1706,POS-C011669,CCn1cc(NC(=O)NCc2ccc3c(c2)OCO3)c2ccccc21,[M+H]+,533714,533716,338.14992,44,20.0,CCn1cc(NC(=O)NCc2ccc3c(c2)OCO3)c2ccccc21,4 +pos,val,1707,POS-C011677,CCn1cc(S(=O)(=O)N2CC(Cn3cc(Br)cn3)C2)nc1C,[M+H]+,48294,48296,388.04373,92,20.0,CCn1cc(S(=O)(=O)N2CC(Cn3cc(Br)cn3)C2)nc1C,4 +pos,val,1708,POS-C011678,CCn1cc(S(=O)(=O)N2CC3CN(c4ccc(-c5ccccc5)nn4)CC3C2)nc1C,[M+H]+,341396,341398,439.19107,80,60.0,CCn1cc(S(=O)(=O)N2CC3CN(c4ccc(-c5ccccc5)nn4)CC3C2)nc1C,4 +pos,val,1709,POS-C011683,CCn1cc(S(=O)(=O)N2CCCN(C(=O)C(C)C)CC2)nc1C,[M+H]+,114902,114904,343.17984,7,30.0,CCn1cc(S(=O)(=O)N2CCCN(C(=O)C(C)C)CC2)nc1C,7 +pos,val,1710,POS-C011690,CCn1cc2c(n1)C(O)CC1(CCNCC1)O2,[M+H]+,32012,32014,238.155,117,60.0,CCn1cc2OC3(CCNCC3)CC(O)c2n1,4 +pos,val,1711,POS-C011692,CCn1cc2c3c(cccc31)CN(C(=O)NCc1ccccc1)CC2,[M+H]+,315566,315568,334.19139,55,20.0,CCn1cc2c3c(cccc31)CN(C(=O)NCc1ccccc1)CC2,7 +pos,val,1712,POS-C011694,CCn1ccc(C(=O)N(C)Cc2cccnc2Oc2ccccc2)n1,[M+H]+,254038,254040,337.1659,9,15.0,CCn1ccc(C(=O)N(C)Cc2cccnc2Oc2ccccc2)n1,4 +pos,val,1713,POS-C011699,CCn1ccc(C(=O)Nc2nc3c(C)cc(Cl)cc3s2)n1,[M+H]+,59107,59109,321.05714,10,60.0,CCn1ccc(C(=O)Nc2nc3c(C)cc(Cl)cc3s2)n1,4 +pos,val,1714,POS-C011700,CCn1ccc(C(=O)O)n1,[M+H]+,430448,430450,141.06585,46,20.0,CCn1ccc(C(=O)O)n1,4 +pos,val,1715,POS-C011714,CCn1cccc1-c1noc(CNC(=O)c2ccc(CN3CCCCC3)cc2)n1,[M+H]+,342376,342378,394.22375,27,60.0,CCn1cccc1-c1noc(CNC(=O)c2ccc(CN3CCCCC3)cc2)n1,7 +pos,val,1716,POS-C011724,CCn1ccnc1CNc1ncc(-c2ccc(OC)cc2)n1C,[M+H]+,184223,184225,312.18189,21,30.0,CCn1ccnc1CNc1ncc(-c2ccc(OC)cc2)n1C,7 +pos,val,1717,POS-C011740,CCn1cnc(S(=O)(=O)N2CCC(C(=O)Nc3cccc4c3CCCC4)CC2)c1,[M+H]+,324362,324364,417.19549,11,20.0,CCn1cnc(S(=O)(=O)N2CCC(C(=O)Nc3cccc4c3CCCC4)CC2)c1,4 +pos,val,1718,POS-C011758,CCn1cnc2c(Nc3ccc(S(C)(=O)=O)cc3)ncnc21,[M+H]+,64534,64536,318.10192,21,20.0,CCn1cnc2c(Nc3ccc(S(C)(=O)=O)cc3)ncnc21,6 +pos,val,1719,POS-C011761,CCn1cnc2c1CCN(C(C)C(=O)Nc1ccc(C(N)=O)cc1)C2,[M+H]+,229293,229295,342.19245,11,20.0,CCn1cnc2c1CCN(C(C)C(=O)Nc1ccc(C(N)=O)cc1)C2,7 +pos,val,1720,POS-C011762,CCn1cnc2c1CN(S(=O)(=O)c1ccc(C#N)cc1)CC2,[M+H]+,94262,94264,317.10667,19,60.0,CCn1cnc2c1CN(S(=O)(=O)c1ccc(C#N)cc1)CC2,7 +pos,val,1721,POS-C011771,CCn1cnnc1C1CCCCN1C(=O)Cc1c[nH]c2ccccc12,[M+H]+,262883,262885,338.19754,18,30.0,CCn1cnnc1C1CCCCN1C(=O)Cc1c[nH]c2ccccc12,4 +pos,val,1722,POS-C011774,CCn1cnnc1C1CCCCN1S(=O)(=O)c1cccc(C#N)c1,[M+H]+,140213,140215,346.13322,46,60.0,CCn1cnnc1C1CCCCN1S(=O)(=O)c1cccc(C#N)c1,7 +pos,val,1723,POS-C011786,CCn1cnnc1NC(=O)c1ccc(C(C)(C)CC)cc1,[M+H]+,148790,148792,287.18664,11,30.0,CCn1cnnc1NC(=O)c1ccc(C(C)(C)CC)cc1,6 +pos,val,1724,POS-C011787,CCn1nc(C(=O)N2CCC(C)(c3ccc(Br)cc3)CC2)ccc1=O,[M+H]+,257884,257886,404.09681,52,20.0,CCn1nc(C(=O)N2CCC(C)(c3ccc(Br)cc3)CC2)ccc1=O,4 +pos,val,1725,POS-C011788,CCn1nc(C(=O)N2CCOc3ccccc3C2)c2c1[C@H](C)O[C@H](C)C2,[M+H]+,484326,484328,356.19687,12,20.0,CCn1nc(C(=O)N2CCOc3ccccc3C2)c2c1[C@H](C)O[C@H](C)C2,7 +pos,val,1726,POS-C011798,CCn1nc(C(C)C)cc1C(=O)N1CCOc2cc(O)ccc2C1,[M+H]+,228211,228213,330.18122,18,20.0,CCn1nc(C(C)C)cc1C(=O)N1CCOc2c(ccc(O)c2)C1,7 +pos,val,1727,POS-C011802,CCn1nc(C)c(/C=N/NC(=O)c2cccc(OC)c2)c1C,[M+H]+,519548,519550,301.1659,82,20.0,CCn1nc(C)c(/C=N/NC(=O)c2cccc(OC)c2)c1C,7 +pos,val,1728,POS-C011805,CCn1nc(C)c(C(=O)N2CCC3(CCCN3C)CC2)n1,[M+H]+,515212,515214,292.21319,58,20.0,CCn1nc(C)c(C(=O)N2CCC3(CCCN3C)CC2)n1,7 +pos,val,1729,POS-C011812,CCn1nc(C)c(CC(=O)O)c1C,[M+H]+,442491,442493,183.1128,32,60.0,CCn1nc(C)c(CC(=O)O)c1C,7 +pos,val,1730,POS-C011815,CCn1nc(C)c(CNC[C@H]2CC[C@@H](c3nc(C4CC4)n[nH]3)O2)n1,[M+H]+,153917,153919,332.21933,18,30.0,CCn1nc(C)c(CNC[C@H]2CC[C@@H](c3nc(C4CC4)n[nH]3)O2)n1,7 +pos,val,1731,POS-C011817,CCn1nc(C)c(NC(=O)N2CCCN(S(C)(=O)=O)CC2)c1C,[M+H]+,511735,511737,344.17509,35,20.0,CCn1nc(C)c(NC(=O)N2CCCN(S(C)(=O)=O)CC2)c1C,7 +pos,val,1732,POS-C011822,CCn1nc(C)c(S(=O)(=O)N(C)C2CN(c3ccc(-c4ccc(F)cc4)nn3)C2)c1C,[M+H]+,319747,319749,445.18165,93,45.0,CCn1nc(C)c(S(=O)(=O)N(C)C2CN(c3ccc(-c4ccc(F)cc4)nn3)C2)c1C,7 +pos,val,1733,POS-C011831,CCn1nc(C)cc1-c1nn2c(Cc3ccccc3C)nnc2s1,[M+H]+,173498,173500,339.13864,89,60.0,CCn1nc(C)cc1-c1nn2c(Cc3ccccc3C)nnc2s1,7 +pos,val,1734,POS-C011833,CCn1nc(C)cc1C(=O)N1CCC2(CC1)CC2C(=O)O,[M+H]+,108603,108605,292.16557,51,20.0,CCn1nc(C)cc1C(=O)N1CCC2(CC1)CC2C(=O)O,4 +pos,val,1735,POS-C011838,CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OCCCN3CCOCC3)c21,[M+H]+,420644,420646,850.41072,12,30.0,CCn1nc(C)cc1C(=O)Nc1nc2c(c(OC)cc(C(N)=O)c2)n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2c1c(OCCCN1CCOCC1)cc(C(N)=O)c2,3 +pos,val,1736,POS-C011854,CCn1nc2c(c1C(=O)NCc1nnc3ccc(C)cn13)C[C@H](C)O[C@@H]2C,[M+H]+,266028,266030,369.20335,13,30.0,CCn1nc2c(c1C(=O)NCc1nnc3ccc(C)cn13)C[C@H](C)O[C@@H]2C,7 +pos,val,1737,POS-C011855,CCn1nc2c(cc1=O)CN(C(=O)NC(C)c1c(F)cncc1F)CC2,[M+H]+,523893,523895,364.15796,150,20.0,CCn1nc2CCN(C(=O)NC(C)c3c(F)cncc3F)Cc2cc1=O,7 +pos,val,1738,POS-C011860,CCn1ncc(/C=N/NC(=O)c2cccc(Br)c2)c1C,[M+H]+,62733,62735,335.0502,62,20.0,CCn1ncc(/C=N/NC(=O)c2cccc(Br)c2)c1C,7 +pos,val,1739,POS-C011862,CCn1ncc(Br)c1C(=O)NCc1ccccn1,[M+H]+,24796,24798,309.03455,19,20.0,CCn1ncc(Br)c1C(=O)NCc1ccccn1,7 +pos,val,1740,POS-C011867,CCn1ncc(C(=O)O)c1C1CC1,[M+H]+,441043,441045,181.09715,47,30.0,CCn1ncc(C(=O)O)c1C1CC1,7 +pos,val,1741,POS-C011878,CCn1nccc1-c1cccc(-c2noc(-c3cnccn3)n2)c1,[M+H]+,160331,160333,319.13018,40,20.0,CCn1nccc1-c1cccc(-c2noc(-c3cnccn3)n2)c1,4 +pos,val,1742,POS-C011879,CCn1nccc1-c1cccc(-c2noc(C3CCCCC3)n2)c1,[M+H]+,259792,259794,323.18664,10,20.0,CCn1nccc1-c1cccc(-c2noc(C3CCCCC3)n2)c1,7 +pos,val,1743,POS-C011883,CCn1nccc1C(=O)N1CCN(c2nc3ccccc3s2)CC1,[M+H]+,177692,177694,342.13831,23,60.0,CCn1nccc1C(=O)N1CCN(c2nc3ccccc3s2)CC1,4 +pos,val,1744,POS-C011888,CCn1nccc1C(=O)Nc1ccc(Br)c(C)c1,[M+H]+,40902,40904,308.0393,15,30.0,CCn1nccc1C(=O)Nc1ccc(Br)c(C)c1,4 +pos,val,1745,POS-C011894,CCn1nccc1CN1CCC(c2noc3cc(F)ccc23)CC1,[M+H]+,530331,530333,329.17722,11,20.0,CCn1nccc1CN1CCC(c2noc3c2ccc(F)c3)CC1,7 +pos,val,1746,POS-C011898,CCn1ncn2cc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2c1=O,[M+H]+,509271,509273,353.04697,68,20.0,CCn1ncn2cc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2c1=O,4 +pos,val,1747,POS-C011900,CCn1ncnc1CNc1ccc(Cl)cc1C(=O)N1CCCC1,[M+H]+,141463,141465,334.14291,79,60.0,CCn1ncnc1CNc1c(C(=O)N2CCCC2)cc(Cl)cc1,7 +pos,val,1748,POS-C011903,CCn1nnc(NC(=O)COc2cc(C)c(Cl)c(C)c2)n1,[M+H]+,44929,44931,310.10653,100,20.0,CCn1nnc(NC(=O)COc2cc(C)c(Cl)c(C)c2)n1,4 +pos,val,1749,POS-C011905,CCn1nnc(NC(=O)COc2ccc(Cl)cc2Cl)n1,[M+H]+,11182,11184,316.03626,24,20.0,CCn1nnc(NC(=O)COc2ccc(Cl)cc2Cl)n1,7 +pos,val,1750,POS-C011913,CCn1nnc2c(N3CCN(C(=O)COc4ccc5ccccc5c4)CC3)ncnc21,[M+H]+,336793,336795,418.1986,76,20.0,CCn1nnc2c(N3CCN(C(=O)COc4ccc5ccccc5c4)CC3)ncnc21,7 +pos,val,1751,POS-C011917,CCn1nnc2c(N3CCN(CC(=O)Nc4ccc(F)c(Cl)c4)CC3)ncnc21,[M+H]+,216033,216035,419.15054,28,60.0,CCn1nnc2c(N3CCN(CC(=O)Nc4ccc(F)c(Cl)c4)CC3)ncnc21,7 +pos,val,1752,POS-C011922,CCn1nnc2c(SCC(=O)NCCc3ccccc3)ncnc21,[M+H]+,518483,518485,343.13356,141,20.0,CCn1nnc2c(SCC(=O)NCCc3ccccc3)ncnc21,4 +pos,val,1753,POS-C011923,CCn1nnc2c(SCC(=O)c3ccc(OC)cc3)ncnc21,[M+H]+,91317,91319,330.10192,38,60.0,CCn1nnc2c(SCC(=O)c3ccc(OC)cc3)ncnc21,4 +pos,val,1754,POS-C011925,CCn1nnc2ccc(-c3noc(Cc4ccccc4C)n3)cc21,[M+H]+,528866,528868,320.15059,65,20.0,CCn1nnc2ccc(-c3noc(Cc4ccccc4C)n3)cc21,4 +pos,val,1755,POS-C011941,CN(C(=O)C1C2C3C=CC(C4C(=O)N(Cc5ccccc5)C(=O)C34)C12)C1CC(c2ccccc2)C1,[M+H]+,498048,498050,467.23292,37,30.0,CN(C(=O)C1C2C3C=CC(C4C(=O)N(Cc5ccccc5)C(=O)C34)C12)C1CC(c2ccccc2)C1,7 +pos,val,1756,POS-C011949,CN(C(=O)C1COc2ccccc2O1)C1CN(c2ccccn2)C1,[M+H]+,213746,213748,326.14992,50,45.0,CN(C(=O)C1COc2ccccc2O1)C1CN(c2ccccn2)C1,7 +pos,val,1757,POS-C011952,CN(C(=O)CC1CC1)c1ccc(N2CCOCC2)nc1,[M+H]+,108231,108233,276.17065,107,20.0,CN(C(=O)CC1CC1)c1cnc(N2CCOCC2)cc1,7 +pos,val,1758,POS-C011953,CN(C(=O)CC1Sc2ccccc2NC1=O)c1ccc(Cl)cc1,[M+H]+,161172,161174,347.06155,19,15.0,CN(C(=O)CC1Sc2ccccc2NC1=O)c1ccc(Cl)cc1,4 +pos,val,1759,POS-C011960,CN(C(=O)CN1CCCC1=O)C1CCOc2ccc(Br)cc21,[M+H]+,518564,518566,367.06518,31,20.0,CN(C(=O)CN1CCCC1=O)C1CCOc2c1cc(Br)cc2,4 +pos,val,1760,POS-C011966,CN(C(=O)CSC1CCCC1)C1CN(c2ccccn2)C1,[M+H]+,151219,151221,306.16346,68,60.0,CN(C(=O)CSC1CCCC1)C1CN(c2ccccn2)C1,15 +pos,val,1761,POS-C011970,CN(C(=O)Cc1ccc(F)cc1F)C1CN(c2nccnc2C#N)C1,[M+H]+,161665,161667,344.13174,39,20.0,CN(C(=O)Cc1ccc(F)cc1F)C1CN(c2nccnc2C#N)C1,4 +pos,val,1762,POS-C011971,CN(C(=O)Cc1ccc([N+](=O)[O-])cc1)C1CN2CCC1CC2,[M+H]+,145428,145430,304.16557,50,60.0,CN(C(=O)Cc1ccc([N+](=O)[O-])cc1)C1CN2CCC1CC2,7 +pos,val,1763,POS-C011974,CN(C(=O)Cc1coc2ccc3ccccc3c12)c1ccccc1,[M+H]+,304501,304503,316.1332,17,30.0,CN(C(=O)Cc1coc2ccc3ccccc3c12)c1ccccc1,7 +pos,val,1764,POS-C011978,CN(C(=O)N1CCC(Cc2cccnc2)CC1)C1CCCC1,[M+H]+,531938,531940,302.22269,150,60.0,CN(C(=O)N1CCC(Cc2cnccc2)CC1)C1CCCC1,7 +pos,val,1765,POS-C011986,CN(C(=O)NCc1cc(Cl)c2c(c1)OCCO2)C1CCCC1,[M+H]+,144789,144791,325.13135,14,30.0,CN(C(=O)NCc1cc2c(OCCO2)c(Cl)c1)C1CCCC1,4 +pos,val,1766,POS-C011993,CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](Cc1ccccc1)C(=O)O,[M+H]+,494850,494852,402.16998,20,60.0,CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](Cc1ccccc1)C(=O)O,4 +pos,val,1767,POS-C011996,CN(C(=O)Oc1ccnc2cc(Cl)ccc12)c1ccccc1,[M+H]+,157304,157306,313.07383,17,20.0,CN(C(=O)Oc1c2ccc(Cl)cc2ncc1)c1ccccc1,12 +pos,val,1768,POS-C012001,CN(C(=O)c1c(F)cccc1F)C1CN(c2ccccn2)C1,[M+H]+,122899,122901,304.12559,65,20.0,CN(C(=O)c1c(F)cccc1F)C1CN(c2ccccn2)C1,7 +pos,val,1769,POS-C012004,CN(C(=O)c1cc(-c2ccccc2)nn1C)C1CN(c2ccccn2)C1,[M+H]+,285309,285311,348.18189,14,20.0,CN(C(=O)c1cc(-c2ccccc2)nn1C)C1CN(c2ccccn2)C1,7 +pos,val,1770,POS-C012005,CN(C(=O)c1cc(-c2cccs2)n(C2CCS(=O)(=O)C2)n1)C1CCS(=O)(=O)C1,[M+H]+,184039,184041,444.07161,23,30.0,CN(C(=O)c1nn(C2CCS(=O)(=O)C2)c(-c2cccs2)c1)C1CCS(=O)(=O)C1,4 +pos,val,1771,POS-C012012,CN(C(=O)c1ccc(-c2nn[nH]n2)cn1)C1CCC1,[M+H]+,27144,27146,259.13018,75,20.0,CN(C(=O)c1ncc(-c2n[nH]nn2)cc1)C1CCC1,4 +pos,val,1772,POS-C012022,CN(C(=O)c1ccc(OCC2CCOCC2)nc1)c1ccccc1,[M+H]+,259153,259155,327.17032,33,60.0,CN(C(=O)c1ccc(OCC2CCOCC2)nc1)c1ccccc1,6 +pos,val,1773,POS-C012029,CN(C(=O)c1ccccc1-c1ccccc1C(=O)O)c1ccccc1,[M+H]+,304637,304639,332.12812,24,20.0,CN(C(=O)c1ccccc1-c1ccccc1C(=O)O)c1ccccc1,4 +pos,val,1774,POS-C012031,CN(C(=O)c1ccccn1)C1CN(c2ccc3nncn3n2)C1,[M+H]+,91385,91387,310.14108,64,20.0,CN(C(=O)c1ccccn1)C1CN(c2ccc3nncn3n2)C1,7 +pos,val,1775,POS-C012034,CN(C(=O)c1ccn(C)n1)C1CN(c2ccc3nnc(-c4cccc(F)c4)n3n2)C1,[M+H]+,482082,482084,407.17386,76,60.0,CN(C(=O)c1nn(C)cc1)C1CN(c2nn3c(-c4cc(F)ccc4)nnc3cc2)C1,4 +pos,val,1776,POS-C012039,CN(C(=O)c1cncc(Br)c1)C1CN(c2cc3c(nn2)CCC3)C1,[M+H]+,169881,169883,388.07675,76,20.0,CN(C(=O)c1cncc(Br)c1)C1CN(c2cc3c(nn2)CCC3)C1,4 +pos,val,1777,POS-C012044,CN(C(=O)c1sc2ccccc2c1Cl)C1CCCCC1,[M+H]+,133687,133689,308.08704,16,20.0,CN(C(=O)c1sc2ccccc2c1Cl)C1CCCCC1,4 +pos,val,1778,POS-C012046,CN(C(=S)NC(=O)c1ccc(Br)o1)c1ccccc1,[M+H]+,36350,36352,338.97974,23,60.0,CN(C(=S)NC(=O)c1ccc(Br)o1)c1ccccc1,4 +pos,val,1779,POS-C012048,CN(C(=S)NC(=O)c1ccc(Cl)cc1Cl)C1CCCCC1,[M+H]+,98153,98155,345.05897,17,20.0,CN(C(=S)NC(=O)c1ccc(Cl)cc1Cl)C1CCCCC1,4 +pos,val,1780,POS-C012055,CN(C)C(=O)/C(C#N)=C/c1ccc(-c2nc3cnc4[nH]ccc4c3n2C2CCCCC2)o1,[M+H]+,493739,493741,429.20335,31,60.0,CN(C)C(=O)/C(C#N)=C/c1ccc(-c2nc3cnc4[nH]ccc4c3n2C2CCCCC2)o1,4 +pos,val,1781,POS-C012070,CN(C)C(=O)CCNC(=O)N1CCCC1c1cccc(F)c1,[M+H]+,147991,147993,308.17688,8,20.0,CN(C)C(=O)CCNC(=O)N1CCCC1c1cc(F)ccc1,7 +pos,val,1782,POS-C012082,CN(C)C(=O)Cn1cc(-c2ccc(-c3cncc4ccccc34)cc2)cn1,[M+H]+,331834,331836,357.17099,75,75.0,CN(C)C(=O)Cn1cc(-c2ccc(-c3cncc4ccccc34)cc2)cn1,6 +pos,val,1783,POS-C012085,CN(C)C(=O)Cn1ccc(NC(=O)N2CCC3(CCOCC3)CC2)n1,[M+H]+,196697,196699,350.21867,27,60.0,CN(C)C(=O)Cn1ccc(NC(=O)N2CCC3(CCOCC3)CC2)n1,7 +pos,val,1784,POS-C012097,CN(C)C(=O)N1CCC(CNC(=O)c2cc3ccccc3[nH]2)CC1,[M+H]+,476556,476558,329.1972,19,60.0,CN(C)C(=O)N1CCC(CNC(=O)c2cc3ccccc3[nH]2)CC1,4 +pos,val,1785,POS-C012101,CN(C)C(=O)N1CCN(C(=O)Cc2[nH]nc3ccccc23)C(C)(C)C1,[M+H]+,233807,233809,344.2081,29,30.0,CN(C)C(=O)N1CCN(C(=O)Cc2c3ccccc3n[nH]2)C(C)(C)C1,7 +pos,val,1786,POS-C012103,CN(C)C(=O)N1CCN(S(=O)(=O)c2ccc3oc4ccccc4c3c2)CC1,[M+H]+,256526,256528,388.13255,25,60.0,CN(C)C(=O)N1CCN(S(=O)(=O)c2cc3c(cc2)oc2ccccc23)CC1,4 +pos,val,1787,POS-C012128,CN(C)C(=O)c1ccc(C(=O)N2CCC(c3nc(N)n(C)n3)CC2)cc1,[M+H]+,232445,232447,357.20335,4,30.0,CN(C)C(=O)c1ccc(C(=O)N2CCC(c3nn(C)c(N)n3)CC2)cc1,7 +pos,val,1788,POS-C012158,CN(C)C(C(=O)O)c1cscn1,[M+H]+,501082,501084,187.05357,10,30.0,CN(C)C(C(=O)O)c1cscn1,7 +pos,val,1789,POS-C012163,CN(C)C(CNC(=O)Cc1ccc(Cl)cc1)c1ccc(F)cc1,[M+H]+,474169,474171,335.13209,28,60.0,CN(C)C(CNC(=O)Cc1ccc(Cl)cc1)c1ccc(F)cc1,7 +pos,val,1790,POS-C012181,CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(Cl)c(Br)c3)ncnc2cn1,[M+H]+,244608,244610,461.04868,11,30.0,CN(C)C/C=C/C(=O)Nc1ncc2ncnc(Nc3cc(Br)c(Cl)cc3)c2c1,4 +pos,val,1791,POS-C012196,CN(C)C1CN(C(=O)Nc2cccc(N3CCOCC3)c2)C1,[M+H]+,152783,152785,305.1972,45,60.0,CN(C)C1CN(C(=O)Nc2cc(N3CCOCC3)ccc2)C1,4 +pos,val,1792,POS-C012200,CN(C)CC(=O)N1CCN(C(=O)c2csc(C(F)(F)F)n2)CC1,[M+H]+,452074,452076,351.10971,7,30.0,CN(C)CC(=O)N1CCN(C(=O)c2csc(C(F)(F)F)n2)CC1,5 +pos,val,1793,POS-C012205,CN(C)CC(c1ccc(O)cc1)C1(O)CCCCC1,[M+H]+,153964,153966,264.19581,26,20.0,CN(C)CC(c1ccc(O)cc1)C1(O)CCCCC1,15 +pos,val,1794,POS-C012219,CN(C)CCC(=O)c1ccc(Cl)c(Cl)c1,[M+H]+,14004,14006,246.04469,11,60.0,CN(C)CCC(=O)c1cc(Cl)c(Cl)cc1,6 +pos,val,1795,POS-C012220,CN(C)CCC(c1ccc(Br)cc1)c1ccccn1,[M+H]+,136463,136465,319.08044,12,15.0,CN(C)CCC(c1ccc(Br)cc1)c1ccccn1,12 +pos,val,1796,POS-C012242,CN(C)CCCN1c2ccccc2Sc2ccccc21,[M+H]+,180660,180662,285.142,9,20.0,CN(C)CCCN1c2ccccc2Sc2ccccc21,7 +pos,val,1797,POS-C012258,CN(C)CCC[C@@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21,[M+H]+,284410,284412,325.17107,4,20.0,CN(C)CCC[C@@]1(c2ccc(F)cc2)OCc2c1ccc(C#N)c2,15 +pos,val,1798,POS-C012267,CN(C)CCN(C(=O)CCc1ccccc1)c1nc2c(Cl)cccc2s1,[M+H]+,483034,483036,388.12449,11,30.0,CN(C)CCN(C(=O)CCc1ccccc1)c1nc2c(Cl)cccc2s1,7 +pos,val,1799,POS-C012304,CN(C)CCOc1cccc2c1Sc1ccccc1CC2O,[M+H]+,222678,222680,316.13658,31,20.0,CN(C)CCOc1cccc2c1Sc1ccccc1CC2O,7 +pos,val,1800,POS-C012314,CN(C)CCn1c2c(c(SCC(=O)NCc3ccccc3)nc1=O)CCC2,[M+H]+,296871,296873,387.18492,9,15.0,CN(C)CCn1c2c(c(SCC(=O)NCc3ccccc3)nc1=O)CCC2,7 +pos,val,1801,POS-C012316,CN(C)CCn1cc(C(=O)N2CCC3(CC2)OCc2ccccc23)c2ccc(Cl)cc21,[M+H]+,550501,550503,438.19428,29,30.0,CN(C)CCn1cc(C(=O)N2CCC3(CC2)OCc2ccccc23)c2c1cc(Cl)cc2,7 +pos,val,1802,POS-C012323,CN(C)Cc1c[nH]c2cc(C(=O)O)ccc12,[M+H]+,449840,449842,219.1128,19,15.0,CN(C)Cc1c[nH]c2c1ccc(C(=O)O)c2,4 +pos,val,1803,POS-C012327,CN(C)Cc1ccc(-c2nc3cccc4c3n2CCNC4=O)cc1,[M+H]+,253608,253610,321.17099,4,20.0,CN(C)Cc1ccc(-c2nc3cccc4c3n2CCNC4=O)cc1,4 +pos,val,1804,POS-C012330,CN(C)Cc1cccc(N=C(c2ccccc2)c2c(O)[nH]c3cc(C(N)=O)ccc23)c1,[M+H]+,375917,375919,413.1972,126,20.0,CN(C)Cc1cc(N=C(c2ccccc2)c2c(O)[nH]c3c2ccc(C(N)=O)c3)ccc1,7 +pos,val,1805,POS-C012335,CN(C)Cc1sc2c(c1NC(=O)c1ccccc1)CCCC2,[M+H]+,224968,224970,315.15256,27,20.0,CN(C)Cc1sc2c(c1NC(=O)c1ccccc1)CCCC2,7 +pos,val,1806,POS-C012342,CN(C)S(=O)(=O)N(C)C1CN(c2ccc(-c3ccccc3)nn2)C1,[M+H]+,520256,520258,348.14887,150,20.0,CN(C)S(=O)(=O)N(C)C1CN(c2ccc(-c3ccccc3)nn2)C1,7 +pos,val,1807,POS-C012351,CN(C)S(=O)(=O)c1c[nH]c(C(=O)N2CCNC(=O)C2c2ccc(C(F)(F)F)cc2)c1,[M+H]+,213010,213012,445.11519,35,60.0,CN(C)S(=O)(=O)c1c[nH]c(C(=O)N2CCNC(=O)C2c2ccc(C(F)(F)F)cc2)c1,4 +pos,val,1808,POS-C012366,CN(C)S(=O)(=O)c1ccc(NC(=O)c2ccc(OCCc3ccccc3)cc2)cc1,[M+H]+,353596,353598,425.15295,10,30.0,CN(C)S(=O)(=O)c1ccc(NC(=O)c2ccc(OCCc3ccccc3)cc2)cc1,7 +pos,val,1809,POS-C012379,CN(C)[C@@H]1CCCC[C@H]1NC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1,[M+H]+,182602,182604,398.16616,10,20.0,CN(C)[C@@H]1CCCC[C@H]1NC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1,7 +pos,val,1810,POS-C012387,CN(C)c1cc(-c2nc(-c3cnc4cnccn34)no2)ccn1,[M+H]+,86349,86351,308.12543,12,20.0,CN(C)c1nccc(-c2nc(-c3cnc4cnccn34)no2)c1,4 +pos,val,1811,POS-C012389,CN(C)c1cc(C(=O)O)nnc1C1CC1,[M+H]+,3226,3228,208.10805,150,20.0,CN(C)c1cc(C(=O)O)nnc1C1CC1,7 +pos,val,1812,POS-C012392,CN(C)c1cc(N(C2CC2)C2CCN(C(=O)C(C)(C)C)CC2)ncn1,[M+H]+,272715,272717,346.26014,16,20.0,CN(C)c1cc(N(C2CC2)C2CCN(C(=O)C(C)(C)C)CC2)ncn1,7 +pos,val,1813,POS-C012395,CN(C)c1cc(N2CCN(c3ncnc4c3cnn4C)CC2)ncn1,[M+H]+,147063,147065,340.19927,21,45.0,CN(C)c1cc(N2CCN(c3ncnc4c3cnn4C)CC2)ncn1,7 +pos,val,1814,POS-C012398,CN(C)c1cc(NC(=O)CNC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O,[M+H]+,553560,553562,586.28714,26,60.0,CN(C)c1c2C[C@H]3C[C@H]4[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C3=C(O)c2c(O)c(NC(=O)CNC(C)(C)C)c1,9 +pos,val,1815,POS-C012399,CN(C)c1cc(NC2CCN(c3cc(C#N)ccn3)CC2)ncn1,[M+H]+,185032,185034,324.19312,19,45.0,CN(C)c1cc(NC2CCN(c3cc(C#N)ccn3)CC2)ncn1,15 +pos,val,1816,POS-C012405,CN(C)c1ccc(/C=C2/C(=O)Nc3ccccc32)c2ccccc12,[M+H]+,305322,305324,315.14919,86,20.0,CN(C)c1ccc(/C=C2/C(=O)Nc3ccccc23)c2ccccc12,4 +pos,val,1817,POS-C012406,CN(C)c1ccc(/C=N/N2C(=O)C3C4C=CC(CC4)C3C2=O)cc1,[M+H]+,255853,255855,324.17065,58,60.0,CN(C)c1ccc(/C=N/N2C(=O)C3C4C=CC(CC4)C3C2=O)cc1,7 +pos,val,1818,POS-C012425,CN(C)c1ccc(C(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)cc1,[M+H]+,495299,495301,374.25907,150,20.0,CN(C)c1ccc(C(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)cc1,4 +pos,val,1819,POS-C012437,CN(C)c1ccc(CNC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)cn1,[M+H]+,231940,231942,409.13626,18,60.0,CN(C)c1ccc(CNC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)cn1,7 +pos,val,1820,POS-C012449,CN(C)c1ccc(NC(=O)CSc2nc(C(C)(C)C)cs2)cc1,[M+H]+,190823,190825,350.13553,52,30.0,CN(C)c1ccc(NC(=O)CSc2nc(C(C)(C)C)cs2)cc1,7 +pos,val,1821,POS-C012456,CN(C)c1ccc(S(=O)(=O)N2CCCC2C2CCC2)cn1,[M+H]+,514984,514986,310.15837,98,20.0,CN(C)c1ncc(S(=O)(=O)N2CCCC2C2CCC2)cc1,7 +pos,val,1822,POS-C012465,CN(C)c1cccc(C(=O)N2CC(N3CCNC(=O)C3)C2)c1,[M+H]+,149105,149107,303.18155,28,30.0,CN(C)c1cccc(C(=O)N2CC(N3CCNC(=O)C3)C2)c1,7 +pos,val,1823,POS-C012476,CN(C)c1cccc(C(=O)NCC2CCN(c3ccccn3)CC2)c1,[M+H]+,540217,540219,339.21794,139,20.0,CN(C)c1cccc(C(=O)NCC2CCN(c3ccccn3)CC2)c1,7 +pos,val,1824,POS-C012480,CN(C)c1cccc(C(=O)NCc2cn(-c3ccsc3)nn2)c1,[M+H]+,132226,132228,328.12266,23,20.0,CN(C)c1cccc(C(=O)NCc2cn(-c3ccsc3)nn2)c1,4 +pos,val,1825,POS-C012481,CN(C)c1cccc(C(=O)NCc2cncc(-c3cccs3)c2)c1,[M+H]+,249940,249942,338.13216,88,60.0,CN(C)c1cccc(C(=O)NCc2cncc(-c3cccs3)c2)c1,7 +pos,val,1826,POS-C012485,CN(C)c1cccc(CCc2nc(C3CC(=O)N(c4ccccc4)C3)no2)c1,[M+H]+,338022,338024,377.1972,14,20.0,CN(C)c1cccc(CCc2nc(C3CC(=O)N(c4ccccc4)C3)no2)c1,7 +pos,val,1827,POS-C012486,CN(C)c1cccc(CNC(=O)C2CCCN(C(=O)C(C)(C)C)C2)n1,[M+H]+,481121,481123,347.24415,29,45.0,CN(C)c1cccc(CNC(=O)C2CCCN(C(=O)C(C)(C)C)C2)n1,7 +pos,val,1828,POS-C012497,CN(C)c1ccnc(CNC(=O)CNC(=O)c2ccccc2)n1,[M+H]+,140117,140119,314.16115,110,20.0,CN(C)c1ccnc(CNC(=O)CNC(=O)c2ccccc2)n1,7 +pos,val,1829,POS-C012498,CN(C)c1ccnc(CNC(=O)c2c(F)cccc2Cl)n1,[M+H]+,60402,60404,309.09129,21,45.0,CN(C)c1ccnc(CNC(=O)c2c(F)cccc2Cl)n1,7 +pos,val,1830,POS-C012507,CN(C)c1cnc(C(=O)O)cn1,[M+H]+,434318,434320,168.07675,58,30.0,CN(C)c1ncc(C(=O)O)nc1,7 +pos,val,1831,POS-C012513,CN(C)c1n[nH]c(NC(=O)c2ccc(Cl)c(N3CCNC3=O)c2)n1,[M+H]+,65493,65495,350.11268,9,30.0,CN(C)c1n[nH]c(NC(=O)c2cc(N3CCNC3=O)c(Cl)cc2)n1,4 +pos,val,1832,POS-C012514,CN(C)c1nc(-c2ccccc2)c(C(=O)N2CCCC2)s1,[M+H]+,139684,139686,302.13216,43,60.0,CN(C)c1nc(-c2ccccc2)c(C(=O)N2CCCC2)s1,7 +pos,val,1833,POS-C012523,CN(C)c1nc(N)nc(COc2ccc3oc4ccccc4c3c2)n1,[M+H]+,207913,207915,336.1455,96,20.0,CN(C)c1nc(N)nc(COc2ccc3oc4ccccc4c3c2)n1,4 +pos,val,1834,POS-C012524,CN(C)c1nc(N)nc(CSc2nnc(CCc3ccccc3O)n2-c2ccccc2)n1,[M+H]+,338643,338645,449.18665,9,60.0,CN(C)c1nc(CSc2nnc(CCc3ccccc3O)n2-c2ccccc2)nc(N)n1,4 +pos,val,1835,POS-C012527,CN(C)c1nc(N2CCOCC2)ncc1NC(=O)Nc1ccccc1,[M+H]+,189140,189142,343.1877,14,45.0,CN(C)c1nc(N2CCOCC2)ncc1NC(=O)Nc1ccccc1,7 +pos,val,1836,POS-C012529,CN(C)c1nc(OCCNC(=O)COc2ccccc2Cl)nc(N(C)C)n1,[M+H]+,189499,189501,395.15929,49,60.0,CN(C)c1nc(N(C)C)nc(OCCNC(=O)COc2ccccc2Cl)n1,7 +pos,val,1837,POS-C012543,CN(C)c1ncc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)cn1,[M+H]+,40023,40025,347.07841,3,20.0,CN(C)c1ncc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)cn1,7 +pos,val,1838,POS-C012547,CN(C)c1nccc2c1CN(C(=O)[C@]13CCC[C@H]1NCC3)CC2,[M+H]+,531663,531665,315.21794,28,20.0,CN(C)c1nccc2c1CN(C(=O)[C@]13CCC[C@H]1NCC3)CC2,7 +pos,val,1839,POS-C012550,CN(C)c1ncccc1CNC(=O)c1ncnc2c1CCCC2,[M+H]+,184339,184341,312.18189,17,30.0,CN(C)c1c(CNC(=O)c2ncnc3c2CCCC3)cccn1,15 +pos,val,1840,POS-C012555,CN(C)c1ncn(-c2cccc(NC(=O)N3CCC(C4CCOCC4)C3)c2)n1,[M+H]+,299603,299605,385.23465,23,60.0,CN(C)c1nn(-c2cccc(NC(=O)N3CCC(C4CCOCC4)C3)c2)cn1,7 +pos,val,1841,POS-C012559,CN(C)c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](N)[C@H]1O,[M+H]+,31864,31866,295.15131,14,20.0,CN(C)c1c2ncn([C@@H]3O[C@H](CO)[C@@H](N)[C@H]3O)c2ncn1,4 +pos,val,1842,POS-C012565,CN(C/C=C/C#CC(C)(C)C)Cc1cccc2ccccc12,[M+H]+,319768,319770,292.20598,28,60.0,CN(C/C=C/C#CC(C)(C)C)Cc1cccc2ccccc12,31 +pos,val,1843,POS-C012569,CN(C1=NS(=O)(=O)c2ccccc21)c1ccccc1C(=O)O,[M+H]+,84162,84164,317.05905,9,20.0,CN(C1=NS(=O)(=O)c2ccccc21)c1ccccc1C(=O)O,7 +pos,val,1844,POS-C012571,CN(C1CCCCC1)S(=O)(=O)Nc1cccc(CCC(=O)O)c1,[M+H]+,464525,464527,341.15295,47,20.0,CN(C1CCCCC1)S(=O)(=O)Nc1cccc(CCC(=O)O)c1,4 +pos,val,1845,POS-C012576,CN(C1CCCN(c2ncnc3cnccc23)C1)S(C)(=O)=O,[M+H]+,74087,74089,322.13322,14,20.0,CN(C1CCCN(c2ncnc3cnccc23)C1)S(C)(=O)=O,7 +pos,val,1846,POS-C012598,CN(C1CCN(c2ncnc3ncccc23)C1)S(C)(=O)=O,[M+H]+,47512,47514,308.11757,116,20.0,CN(C1CCN(c2ncnc3ncccc23)C1)S(C)(=O)=O,7 +pos,val,1847,POS-C012600,CN(C1CCc2c(c3ccccc3n2CC(=O)O)C1)S(=O)(=O)c1ccc(F)cc1,[M+H]+,486729,486731,417.12788,150,30.0,CN(C1CCc2c(C1)c1ccccc1n2CC(=O)O)S(=O)(=O)c1ccc(F)cc1,4 +pos,val,1848,POS-C012614,CN(CC(=O)N1CCCC(C(=O)O)C1)C(=O)C1CC1c1cnn(C)c1,[M+H]+,193392,193394,349.18703,80,20.0,CN(CC(=O)N1CCCC(C(=O)O)C1)C(=O)C1CC1c1cn(C)nc1,4 +pos,val,1849,POS-C012632,CN(CC(=O)O)C(N)=NP(=O)(O)O,[M+H]+,424565,424567,212.04308,6,30.0,CN(CC(=O)O)C(N)=NP(=O)(O)O,4 +pos,val,1850,POS-C012639,CN(CC(=O)O)c1nc2ccccc2s1,[M+H]+,506,508,223.05357,12,20.0,CN(CC(=O)O)c1nc2ccccc2s1,7 +pos,val,1851,POS-C012662,CN(CC1CCCCC1)C(=O)Cn1cc(C2CCC2)cn1,[M+H]+,196355,196357,290.22269,15,20.0,CN(CC1CCCCC1)C(=O)Cn1cc(C2CCC2)cn1,7 +pos,val,1852,POS-C012664,CN(CC1CCCCC1O)c1ccc2nnc(-c3ccccc3)n2n1,[M+H]+,262782,262784,338.19754,43,60.0,CN(CC1CCCCC1O)c1nn2c(-c3ccccc3)nnc2cc1,4 +pos,val,1853,POS-C012665,CN(CC1CCCO1)C(=O)C1CCN(C(=O)c2ccoc2)CC1,[M+H]+,192901,192903,321.18088,52,60.0,CN(CC1CCCO1)C(=O)C1CCN(C(=O)c2cocc2)CC1,7 +pos,val,1854,POS-C012670,CN(CC1CCN(C(=O)OC(C)(C)C)CC1)c1cc(C(F)(F)F)ccn1,[M+H]+,531636,531638,374.20499,10,15.0,CN(CC1CCN(C(=O)OC(C)(C)C)CC1)c1cc(C(F)(F)F)ccn1,4 +pos,val,1855,POS-C012679,CN(CC1CN(c2ccc3nccn3n2)C1)S(=O)(=O)C1CC1,[M+H]+,74157,74159,322.13322,8,45.0,CN(CC1CN(c2ccc3nccn3n2)C1)S(=O)(=O)C1CC1,7 +pos,val,1856,POS-C012681,CN(CC1CN(c2cnc3ccccc3n2)C1)S(=O)(=O)C1CC1,[M+H]+,143433,143435,333.13797,69,20.0,CN(CC1CN(c2cnc3ccccc3n2)C1)S(=O)(=O)C1CC1,7 +pos,val,1857,POS-C012703,CN(CC1Cc2ccccc2CO1)C(=O)c1ccc2c(c1)OCO2,[M+H]+,250935,250937,326.13868,10,30.0,CN(CC1Cc2ccccc2CO1)C(=O)c1ccc2c(c1)OCO2,7 +pos,val,1858,POS-C012715,CN(CCCNC(=O)c1ccc2c(c1)NC(=O)C1CCCCN21)C1CCCCC1,[M+H]+,360804,360806,399.27545,5,60.0,CN(CCCNC(=O)c1cc2c(cc1)N1CCCCC1C(=O)N2)C1CCCCC1,6 +pos,val,1859,POS-C012724,CN(CCN1CCCC1=O)C(=O)CC1CC(=O)Nc2ccccc21,[M+H]+,228173,228175,330.18122,91,20.0,CN(CCN1CCCC1=O)C(=O)CC1CC(=O)Nc2ccccc21,7 +pos,val,1860,POS-C012731,CN(CCNc1ccc2ncc(-c3ccc(C(N)=O)cc3)n2n1)C(=O)OC(C)(C)C,[M+H]+,322341,322343,411.21391,125,20.0,CN(CCNc1nn2c(-c3ccc(C(N)=O)cc3)cnc2cc1)C(=O)OC(C)(C)C,7 +pos,val,1861,POS-C012734,CN(CCO)CCSSCCN(C)CCO,[M+H]+,6167,6169,269.1352,42,30.0,CN(CCO)CCSSCCN(C)CCO,4 +pos,val,1862,POS-C012751,CN(CCn1cccn1)C(=O)c1cccc2[nH]c(C(F)F)nc12,[M+H]+,89706,89708,320.13174,106,20.0,CN(CCn1cccn1)C(=O)c1c2nc(C(F)F)[nH]c2ccc1,7 +pos,val,1863,POS-C012755,CN(Cc1c2c(nn1C)CCCC2)C1CN(c2ccc(-c3ccc(F)cc3)nn2)C1,[M+H]+,492785,492787,407.2354,112,20.0,CN(Cc1c2c(nn1C)CCCC2)C1CN(c2ccc(-c3ccc(F)cc3)nn2)C1,4 +pos,val,1864,POS-C012768,CN(Cc1ccc(O)cc1)C(=O)CC(NC(=O)c1ccccc1)c1ccccc1,[M+H]+,365319,365321,389.18597,20,15.0,CN(Cc1ccc(O)cc1)C(=O)CC(NC(=O)c1ccccc1)c1ccccc1,7 +pos,val,1865,POS-C012774,CN(Cc1cccc(C#N)c1)C(=O)c1cc(C(C)(C)C)n2ncnc2n1,[M+H]+,254393,254395,349.17713,8,20.0,CN(Cc1cc(C#N)ccc1)C(=O)c1nc2ncnn2c(C(C)(C)C)c1,7 +pos,val,1866,POS-C012779,CN(Cc1cccc2ccccc12)C(=O)c1ncn(-c2ccc(OC(F)F)cc2)n1,[M+H]+,544479,544481,409.14706,16,15.0,CN(Cc1cccc2ccccc12)C(=O)c1nn(-c2ccc(OC(F)F)cc2)cn1,7 +pos,val,1867,POS-C012780,CN(Cc1ccccc1)C(=O)C1CCN(S(C)(=O)=O)CC1,[M+H]+,110437,110439,311.14239,85,20.0,CN(Cc1ccccc1)C(=O)C1CCN(S(C)(=O)=O)CC1,7 +pos,val,1868,POS-C012810,CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1,[M+H]+,288294,288296,455.17859,11,30.0,CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1,28 +pos,val,1869,POS-C012829,CN(c1cc(-c2nc(C3(N)CCC3)no2)ccn1)C1CCCC1,[M+H]+,190900,190902,314.19754,32,30.0,CN(c1nccc(-c2nc(C3(N)CCC3)no2)c1)C1CCCC1,7 +pos,val,1870,POS-C012834,CN(c1ccc(C(=O)NC2CCCCCC2)cc1)S(C)(=O)=O,[M+H]+,464466,464468,325.15804,11,15.0,CN(c1ccc(C(=O)NC2CCCCCC2)cc1)S(C)(=O)=O,7 +pos,val,1871,POS-C012836,CN(c1ccc(C(F)(F)F)cc1)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccccn3)cs2)cc1,[M+H]+,347844,347846,519.07669,52,60.0,CN(c1ccc(C(F)(F)F)cc1)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccccn3)cs2)cc1,7 +pos,val,1872,POS-C012837,CN(c1ccc(C(F)(F)F)cn1)C1CN(c2ccccn2)C1,[M+H]+,89811,89813,309.13216,5,30.0,CN(c1ccc(C(F)(F)F)cn1)C1CN(c2ccccn2)C1,7 +pos,val,1873,POS-C012844,CN(c1ccccc1)C1CCN(C(=O)c2ccnn2-c2ccccc2)CC1,[M+H]+,490397,490399,361.20229,49,60.0,CN(c1ccccc1)C1CCN(C(=O)c2ccnn2-c2ccccc2)CC1,15 +pos,val,1874,POS-C012857,CN(c1ccncn1)C1CCN(CCc2ccc3c(c2)CCO3)CC1,[M+H]+,540302,540304,339.21794,13,30.0,CN(c1ccncn1)C1CCN(CCc2ccc3c(c2)CCO3)CC1,7 +pos,val,1875,POS-C012859,CN(c1cnccn1)S(=O)(=O)c1cnn(C2CCC2)c1,[M+H]+,450193,450195,294.10192,33,20.0,CN(c1nccnc1)S(=O)(=O)c1cn(C2CCC2)nc1,7 +pos,val,1876,POS-C012870,CN(c1ncc(Cl)cn1)C1CCN(C(=O)COc2cccc3c2OC(C)(C)C3)CC1,[M+H]+,341825,341827,431.18444,34,60.0,CN(c1ncc(Cl)cn1)C1CCN(C(=O)COc2cccc3c2OC(C)(C)C3)CC1,7 +pos,val,1877,POS-C012871,CN(c1ncc(Cl)cn1)C1CCN(C(=O)Cc2cccnc2)CC1,[M+H]+,178733,178735,346.14291,24,60.0,CN(c1ncc(Cl)cn1)C1CCN(C(=O)Cc2cccnc2)CC1,4 +pos,val,1878,POS-C012880,CN(c1ncc(Cl)cn1)C1CCN(Cc2nnc3n2CCC3)CC1,[M+H]+,147839,147841,348.1698,6,20.0,CN(c1ncc(Cl)cn1)C1CCN(Cc2nnc3n2CCC3)CC1,7 +pos,val,1879,POS-C012882,CN(c1ncc(Cl)cn1)C1CCN(c2ccc3nncn3n2)CC1,[M+H]+,95437,95439,345.13375,59,60.0,CN(c1ncc(Cl)cn1)C1CCN(c2ccc3nncn3n2)CC1,4 +pos,val,1880,POS-C012885,CN(c1ncc(Cl)cn1)C1CCN(c2nccn(C)c2=O)CC1,[M+H]+,514142,514144,335.13816,146,20.0,CN(c1ncc(Cl)cn1)C1CCN(c2nccn(C)c2=O)CC1,4 +pos,val,1881,POS-C012893,CN(c1ncccc1C(F)(F)F)C1CCCN(CCn2cccn2)C1,[M+H]+,186156,186158,354.19001,27,30.0,CN(c1c(C(F)(F)F)cccn1)C1CCCN(CCn2cccn2)C1,7 +pos,val,1882,POS-C012895,CN(c1ncccc1CNc1nc(Nc2ccc3c(c2)CC(=O)N3)ncc1C(F)(F)F)S(C)(=O)=O,[M+H]+,308082,308084,508.13732,27,60.0,CN(c1c(CNc2nc(Nc3cc4c(cc3)NC(=O)C4)ncc2C(F)(F)F)cccn1)S(C)(=O)=O,15 +pos,val,1883,POS-C012897,CN(c1ncnc2ccc(F)cc12)C1CN(c2cnccn2)C1,[M+H]+,123759,123761,311.1415,69,20.0,CN(c1ncnc2ccc(F)cc12)C1CN(c2cnccn2)C1,7 +pos,val,1884,POS-C012898,CN(c1ncnc2ccsc12)C1CN(c2nccnc2C#N)C1,[M+H]+,512559,512561,324.10259,150,20.0,CN(c1c2sccc2ncn1)C1CN(c2nccnc2C#N)C1,15 +pos,val,1885,POS-C012900,CN(c1nnnn1Cc1ccc(CN2CCCC2=O)cc1)C1CC1,[M+H]+,188933,188935,327.19279,27,20.0,CN(c1nnnn1Cc1ccc(CN2CCCC2=O)cc1)C1CC1,7 +pos,val,1886,POS-C012907,CN1C(=O)C(CC(=O)c2ccc(Br)cc2)c2ccccc21,[M+H]+,158509,158511,344.02807,14,60.0,CN1C(=O)C(CC(=O)c2ccc(Br)cc2)c2ccccc21,4 +pos,val,1887,POS-C012915,CN1C(=O)C2CCCN2C(=O)/C1=C/c1ccc(O)cc1,[M+H]+,513404,513406,273.12337,17,60.0,CN1C(=O)C2CCCN2C(=O)/C1=C/c1ccc(O)cc1,4 +pos,val,1888,POS-C012921,CN1C(=O)CC(C(=O)O)C1c1ccc(F)cc1,[M+H]+,23925,23927,238.0874,69,20.0,CN1C(=O)CC(C(=O)O)C1c1ccc(F)cc1,7 +pos,val,1889,POS-C012926,CN1C(=O)CC(C(=O)O)c2ccccc21,[M+H]+,12199,12201,206.08117,20,20.0,CN1C(=O)CC(C(=O)O)c2ccccc21,7 +pos,val,1890,POS-C012939,CN1C(=O)CCc2cc(C(=O)O)ccc21,[M+H]+,12104,12106,206.08117,35,20.0,CN1C(=O)CCc2c1ccc(C(=O)O)c2,4 +pos,val,1891,POS-C012942,CN1C(=O)CCc2cc(NC(=O)NCC(O)c3ccccc3)ccc21,[M+H]+,256367,256369,340.16557,54,20.0,CN1C(=O)CCc2c1ccc(NC(=O)NCC(O)c1ccccc1)c2,4 +pos,val,1892,POS-C012948,CN1C(=O)CN=C(c2ccc(Cl)cc2)c2cc(Cl)ccc21,[M+H]+,460760,460762,319.03994,77,45.0,CN1C(=O)CN=C(c2ccc(Cl)cc2)c2c1ccc(Cl)c2,4 +pos,val,1893,POS-C012949,CN1C(=O)COC(C(=O)N2Cc3ccccc3C2)C1c1ccccc1,[M+H]+,538448,538450,337.15467,24,30.0,CN1C(=O)COC(C(=O)N2Cc3ccccc3C2)C1c1ccccc1,7 +pos,val,1894,POS-C012958,CN1C(=O)Cc2cc(S(=O)(=O)CCC(=O)N3CCN(c4ccccn4)CC3)ccc21,[M+H]+,318704,318706,429.1591,24,60.0,CN1C(=O)Cc2cc(S(=O)(=O)CCC(=O)N3CCN(c4ccccn4)CC3)ccc21,7 +pos,val,1895,POS-C012967,CN1C(=O)NC2(CCN(C(=O)c3cc(C#N)cc(N(C)C)c3)CC2)C1=O,[M+H]+,222328,222330,356.17172,11,20.0,CN1C(=O)NC2(CCN(C(=O)c3cc(N(C)C)cc(C#N)c3)CC2)C1=O,7 +pos,val,1896,POS-C012969,CN1C(=O)NC2(CCN(C(=O)c3ccc4ncsc4c3)CC2)C1=O,[M+H]+,128436,128438,345.10159,11,20.0,CN1C(=O)NC2(CCN(C(=O)c3cc4c(cc3)ncs4)CC2)C1=O,4 +pos,val,1897,POS-C012974,CN1C(=O)N[C@@H]2CN(CCc3ccc(F)c(F)c3)CC[C@@H]21,[M+H]+,102158,102160,296.15689,134,20.0,CN1C(=O)N[C@@H]2CN(CCc3cc(F)c(F)cc3)CC[C@@H]21,7 +pos,val,1898,POS-C012977,CN1C(=O)[C@@H](NC(=O)c2cc3ccccc3[nH]2)N=C(c2ccccc2)c2ccccc21,[M+H]+,550109,550111,409.1659,33,60.0,CN1C(=O)[C@@H](NC(=O)c2cc3ccccc3[nH]2)N=C(c2ccccc2)c2ccccc21,4 +pos,val,1899,POS-C012980,CN1C(=O)[C@@]23C[C@]4([C@]56C[C@@]78SS[C@@](CO)(C(=O)N7[C@H]5Nc5ccccc56)N(C)C8=O)c5ccccc5N[C@@H]4N2C(=O)[C@]1(CO)SS3,[M+H]+,405547,405549,697.10259,141,20.0,CN1C(=O)[C@@]23C[C@]4([C@]56C[C@@]78SS[C@@](CO)(C(=O)N7[C@H]5Nc5ccccc56)N(C)C8=O)c5ccccc5N[C@@H]4N2C(=O)[C@]1(CO)SS3,7 +pos,val,1900,POS-C012983,CN1C(=O)[C@]23CC4C(C)(C)[C@@]5(C[C@@]41CN2CC[C@@]3(C)O)C(=O)Nc1c5ccc2c1OC=CC(C)(C)O2,[M+H]+,400109,400111,494.26495,65,20.0,CN1C(=O)[C@]23CC4C(C)(C)[C@@]5(C[C@@]41CN2CC[C@@]3(C)O)C(=O)Nc1c5ccc2c1OC=CC(C)(C)O2,4 +pos,val,1901,POS-C012990,CN1C(=O)c2cccc(NC(=O)C3CCCN3S(=O)(=O)c3ccc(F)cc3)c2C1=O,[M+H]+,277618,277620,432.1024,21,15.0,CN1C(=O)c2cccc(NC(=O)C3CCCN3S(=O)(=O)c3ccc(F)cc3)c2C1=O,4 +pos,val,1902,POS-C013006,CN1C(=O)c2cccnc2Sc2cc(NC(=O)c3c(F)cccc3Cl)ccc21,[M+H]+,273690,273692,414.04738,15,30.0,CN1C(=O)c2cccnc2Sc2cc(NC(=O)c3c(F)cccc3Cl)ccc21,7 +pos,val,1903,POS-C013010,CN1C(C(=O)Nc2ccccn2)=C(O)c2sc(Cl)cc2S1(=O)=O,[M+H]+,35866,35868,371.9874,35,60.0,CN1C(C(=O)Nc2ccccn2)=C(O)c2c(cc(Cl)s2)S1(=O)=O,12 +pos,val,1904,POS-C013011,CN1C(C(=O)Nc2ccccn2)=C(O)c2sccc2S1(=O)=O,[M+H]+,506776,506778,338.02637,18,20.0,CN1C(C(=O)Nc2ccccn2)=C(O)c2c(ccs2)S1(=O)=O,4 +pos,val,1905,POS-C013017,CN1C2CC(OC(=O)C(CO)c3ccccc3)CC1C(O)C2,[M+H]+,191950,191952,306.16998,34,45.0,CN1C2CC(OC(=O)C(CO)c3ccccc3)CC1C(O)C2,15 +pos,val,1906,POS-C013029,CN1CC(C(=O)N2CCC(Oc3ccccn3)CC2)CC1=O,[M+H]+,145583,145585,304.16557,69,20.0,CN1CC(C(=O)N2CCC(Oc3ccccn3)CC2)CC1=O,7 +pos,val,1907,POS-C013030,CN1CC(C(=O)N2CCCN(c3ccc(F)c(F)c3)CC2)c2ccccc2C1=O,[M+H]+,335545,335547,400.18311,7,20.0,CN1CC(C(=O)N2CCCN(c3cc(F)c(F)cc3)CC2)c2ccccc2C1=O,3 +pos,val,1908,POS-C013053,CN1CC2(CC3CCC(C2)N3Cc2ccn(C)c(=O)c2)OCC1=O,[M+H]+,233291,233293,332.19687,104,20.0,CN1CC2(CC3CCC(C2)N3Cc2ccn(C)c(=O)c2)OCC1=O,4 +pos,val,1909,POS-C013061,CN1CC2CN(S(=O)(=O)C3CC3)CCN2C1=O,[M+H]+,5555,5557,260.10634,72,20.0,CN1CC2CN(S(=O)(=O)C3CC3)CCN2C1=O,7 +pos,val,1910,POS-C013067,CN1CCC(=C2c3ccccc3CCn3c(C=O)cnc32)CC1,[M+H]+,255551,255553,308.17574,54,60.0,CN1CCC(=C2c3ccccc3CCn3c(C=O)cnc23)CC1,15 +pos,val,1911,POS-C013068,CN1CCC(=C2c3ccccc3Sc3ccccc32)CC1,[M+H]+,251172,251174,294.1311,47,60.0,CN1CCC(=C2c3ccccc3Sc3ccccc23)CC1,15 +pos,val,1912,POS-C013090,CN1CCC(N(C)Cc2csc(Nc3ccccc3)n2)C1=O,[M+H]+,519704,519706,317.14306,150,20.0,CN1CCC(N(C)Cc2csc(Nc3ccccc3)n2)C1=O,7 +pos,val,1913,POS-C013092,CN1CCC(N2CC(n3c(C4CC4)nc4ccccc43)C2)CC1,[M+H]+,268658,268660,311.22302,23,30.0,CN1CCC(N2CC(n3c(C4CC4)nc4ccccc43)C2)CC1,7 +pos,val,1914,POS-C013097,CN1CCC(N2CCC(NC(=O)c3cn(C)cn3)CC2)C1=O,[M+H]+,112919,112921,306.19245,25,30.0,CN1CCC(N2CCC(NC(=O)c3cn(C)cn3)CC2)C1=O,7 +pos,val,1915,POS-C013100,CN1CCC(N2CCC(c3c[nH]c4ncccc34)CC2)C1=O,[M+H]+,187467,187469,299.18664,57,60.0,CN1CCC(N2CCC(c3c[nH]c4c3cccn4)CC2)C1=O,7 +pos,val,1916,POS-C013102,CN1CCC(N2CCN(C(=O)c3ccnc(N4CCNC(c5ccccc5)C4)c3)CC2)CC1,[M+H]+,389318,389320,449.30234,9,20.0,CN1CCC(N2CCN(C(=O)c3ccnc(N4CCNC(c5ccccc5)C4)c3)CC2)CC1,4 +pos,val,1917,POS-C013108,CN1CCC(NS(=O)(=O)c2cccnc2C(F)(F)F)CC1,[M+H]+,29072,29074,324.09881,67,45.0,CN1CCC(NS(=O)(=O)c2c(C(F)(F)F)nccc2)CC1,7 +pos,val,1918,POS-C013111,CN1CCC(Nc2ncc3ncnc(Nc4ccc(F)c(Cl)c4)c3n2)CC1,[M+H]+,473448,473450,388.14473,35,20.0,CN1CCC(Nc2ncc3ncnc(Nc4cc(Cl)c(F)cc4)c3n2)CC1,4 +pos,val,1919,POS-C013116,CN1CCC(OC(=O)c2ccccc2I)CC1,[M+H]+,45351,45353,346.02985,17,45.0,CN1CCC(OC(=O)c2ccccc2I)CC1,7 +pos,val,1920,POS-C013120,CN1CCC(c2c[nH]c3ccc(O)cc23)CC1,[M+H]+,71463,71465,231.14919,39,60.0,CN1CCC(c2c[nH]c3c2cc(O)cc3)CC1,4 +pos,val,1921,POS-C013129,CN1CCC2(CC1)C1C(=O)NC(=O)C2C(=O)NC1=O,[M+H]+,27868,27870,266.11353,95,60.0,CN1CCC2(CC1)C1C(=O)NC(=O)C2C(=O)NC1=O,4 +pos,val,1922,POS-C013134,CN1CCC=C(C(=O)O)C1,[M+H]+,431413,431415,142.08625,9,20.0,CN1CCC=C(C(=O)O)C1,3 +pos,val,1923,POS-C013137,CN1CCCC(C(=O)N2CCN(c3nc(-c4ccccc4)c(F)c(=O)[nH]3)CC2)C1,[M+H]+,321493,321495,400.21433,15,60.0,CN1CCCC(C(=O)N2CCN(c3nc(-c4ccccc4)c(F)c(=O)[nH]3)CC2)C1,4 +pos,val,1924,POS-C013140,CN1CCCC(N2CCNCC2=O)C1,[M+H]+,5974,5976,198.16009,40,60.0,CN1CCCC(N2CCNCC2=O)C1,7 +pos,val,1925,POS-C013174,CN1CCC[C@H]1c1nc(-c2ccnc(-n3ccnc3)c2)no1,[M+H]+,94450,94452,297.14583,40,60.0,CN1CCC[C@H]1c1nc(-c2cc(-n3ccnc3)ncc2)no1,4 +pos,val,1926,POS-C013176,CN1CCCc2cc(CCNC(=O)c3cccs3)ccc21,[M+H]+,469160,469162,301.13691,100,20.0,CN1CCCc2cc(CCNC(=O)c3cccs3)ccc21,7 +pos,val,1927,POS-C013177,CN1CCCc2ccc(S(=O)(=O)NC(=O)C3(C)COC3)cc21,[M+H]+,106034,106036,325.12165,37,30.0,CN1CCCc2c1cc(S(=O)(=O)NC(=O)C1(C)COC1)cc2,4 +pos,val,1928,POS-C013179,CN1CCCn2cc(S(=O)(=O)NCCc3ccc(Cl)cc3)cc2C1=O,[M+H]+,469015,469017,382.09867,32,60.0,CN1CCCn2cc(S(=O)(=O)NCCc3ccc(Cl)cc3)cc2C1=O,4 +pos,val,1929,POS-C013185,CN1CCN(C(=O)C2CCN(C(=O)c3cc4occc4[nH]3)CC2)CC1,[M+H]+,231694,231696,345.19212,47,60.0,CN1CCN(C(=O)C2CCN(C(=O)c3cc4c(cco4)[nH]3)CC2)CC1,4 +pos,val,1930,POS-C013193,CN1CCN(C(=O)CCN2CCCS2(=O)=O)C(C)(C)C1,[M+H]+,53796,53798,304.16894,22,60.0,CN1CCN(C(=O)CCN2CCCS2(=O)=O)C(C)(C)C1,7 +pos,val,1931,POS-C013202,CN1CCN(C(=O)NC2CCC(O)CC2)Cc2ccccc21,[M+H]+,194217,194219,304.20195,44,20.0,CN1CCN(C(=O)NC2CCC(O)CC2)Cc2ccccc21,4 +pos,val,1932,POS-C013209,CN1CCN(C(=O)c2cc(-c3cccs3)n(CC(=O)NCCC3=CCCCC3)n2)CC1,[M+H]+,493311,493313,442.22712,14,30.0,CN1CCN(C(=O)c2cc(-c3cccs3)n(CC(=O)NCCC3=CCCCC3)n2)CC1,4 +pos,val,1933,POS-C013218,CN1CCN(C(=O)c2ccccc2-c2ccccc2C(=O)O)CC1,[M+H]+,252824,252826,325.15467,75,20.0,CN1CCN(C(=O)c2ccccc2-c2ccccc2C(=O)O)CC1,4 +pos,val,1934,POS-C013221,CN1CCN(C(=O)c2ccccc2NC(=O)c2ccc(-c3ccccc3)cc2)CC1,[M+H]+,376642,376644,400.20195,21,60.0,CN1CCN(C(=O)c2ccccc2NC(=O)c2ccc(-c3ccccc3)cc2)CC1,4 +pos,val,1935,POS-C013228,CN1CCN(C(=S)NC(=O)c2nn(C)cc2Cl)CC1,[M+H]+,17113,17115,302.08369,78,60.0,CN1CCN(C(=S)NC(=O)c2nn(C)cc2Cl)CC1,12 +pos,val,1936,POS-C013230,CN1CCN(C(=S)Nc2ccc(Cl)c(Cl)c2)CC1,[M+H]+,27338,27340,304.04365,22,20.0,CN1CCN(C(=S)Nc2ccc(Cl)c(Cl)c2)CC1,4 +pos,val,1937,POS-C013236,CN1CCN(C(CNC(=O)c2ccco2)c2ccsc2)CC1,[M+H]+,520189,520191,320.14272,41,20.0,CN1CCN(C(CNC(=O)c2ccco2)c2ccsc2)CC1,7 +pos,val,1938,POS-C013237,CN1CCN(C(CNS(=O)(=O)c2ccc(Cl)cc2)c2ccc(F)cc2)CC1,[M+H]+,261197,261199,412.12563,13,60.0,CN1CCN(C(CNS(=O)(=O)c2ccc(Cl)cc2)c2ccc(F)cc2)CC1,7 +pos,val,1939,POS-C013242,CN1CCN(C2=C(c3ccccc3)CCOc3cc(Cl)ccc32)CC1,[M+H]+,542375,542377,355.15717,28,20.0,CN1CCN(C2=C(c3ccccc3)CCOc3c2ccc(Cl)c3)CC1,4 +pos,val,1940,POS-C013251,CN1CCN(C=Nc2nc3c(c(-c4ccccc4)c2C#N)CCCC3)CC1,[M+H]+,339887,339889,360.21827,34,60.0,CN1CCN(C=Nc2nc3c(CCCC3)c(-c3ccccc3)c2C#N)CC1,4 +pos,val,1941,POS-C013255,CN1CCN(CC#CCOC2CCN(C(=O)c3cccc4ccccc34)CC2)CC1,[M+H]+,380598,380600,406.2489,13,60.0,CN1CCN(CC#CCOC2CCN(C(=O)c3cccc4ccccc34)CC2)CC1,7 +pos,val,1942,POS-C013276,CN1CCN(CCNC(=O)c2cc(-c3ccccc3)cn2C)CC1,[M+H]+,268870,268872,327.21794,14,20.0,CN1CCN(CCNC(=O)c2cc(-c3ccccc3)cn2C)CC1,7 +pos,val,1943,POS-C013283,CN1CCN(Cc2ccc(NC(=O)Cc3ccc(Oc4cc(NC(=O)C5CC5)ncn4)cc3)cc2C(F)(F)F)CC1,[M+H]+,402675,402677,569.24825,14,30.0,CN1CCN(Cc2c(C(F)(F)F)cc(NC(=O)Cc3ccc(Oc4ncnc(NC(=O)C5CC5)c4)cc3)cc2)CC1,7 +pos,val,1944,POS-C013286,CN1CCN(Cc2ccc(NC(=O)c3[nH]ncc3Nc3ncnc4[nH]ccc34)cc2)CC1,[M+H]+,340265,340267,432.22548,15,60.0,CN1CCN(Cc2ccc(NC(=O)c3c(Nc4c5cc[nH]c5ncn4)cn[nH]3)cc2)CC1,4 +pos,val,1945,POS-C013291,CN1CCN(NS(=O)(=O)c2ccc(Br)s2)CC1,[M+H]+,442323,442325,339.97836,21,15.0,CN1CCN(NS(=O)(=O)c2ccc(Br)s2)CC1,9 +pos,val,1946,POS-C013296,CN1CCN(S(=O)(=O)c2ccc(Br)s2)CC1,[M+H]+,441558,441560,324.96746,27,20.0,CN1CCN(S(=O)(=O)c2ccc(Br)s2)CC1,4 +pos,val,1947,POS-C013303,CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2SCC4)CC1,[M+H]+,171126,171128,364.11257,9,20.0,CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4CCSc2c34)CC1,12 +pos,val,1948,POS-C013305,CN1CCN(c2cc(-c3ccncc3)c(-c3ccc4ccccc4c3)nn2)CC1,[M+H]+,493595,493597,382.20262,100,45.0,CN1CCN(c2nnc(-c3cc4ccccc4cc3)c(-c3ccncc3)c2)CC1,7 +pos,val,1949,POS-C013309,CN1CCN(c2cc(N3CCOC4(CCCOC4)C3)ncn2)CC1=O,[M+H]+,195028,195030,348.20302,22,20.0,CN1CCN(c2cc(N3CCOC4(CCCOC4)C3)ncn2)CC1=O,7 +pos,val,1950,POS-C013311,CN1CCN(c2cc(NC(=O)Cn3ccc4ccccc43)ncn2)CC1,[M+H]+,260692,260694,351.19279,33,60.0,CN1CCN(c2cc(NC(=O)Cn3ccc4ccccc43)ncn2)CC1,7 +pos,val,1951,POS-C013318,CN1CCN(c2ccc(-c3cccc(CN4CCOCC4)c3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)CC1,[M+H]+,402791,402793,556.253,17,30.0,CN1CCN(c2c(NC(=O)c3c[nH]c(=O)cc3C(F)(F)F)cc(-c3cccc(CN4CCOCC4)c3)cc2)CC1,4 +pos,val,1952,POS-C013319,CN1CCN(c2ccc(-c3cccc(NC(=O)COc4ccc(F)cc4F)c3)nn2)CC1,[M+H]+,351996,351998,440.18926,43,45.0,CN1CCN(c2ccc(-c3cccc(NC(=O)COc4ccc(F)cc4F)c3)nn2)CC1,4 +pos,val,1953,POS-C013332,CN1CCN(c2ccc(NC(=O)c3ccc(C#N)o3)c(N3CCCCC3)c2)CC1,[M+H]+,342342,342344,394.22375,13,20.0,CN1CCN(c2cc(N3CCCCC3)c(NC(=O)c3ccc(C#N)o3)cc2)CC1,4 +pos,val,1954,POS-C013336,CN1CCN(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3CCO)CC4)c2)CC1,[M+H]+,367913,367915,533.2231,98,20.0,CN1CCN(c2cc(Nc3ncc4CCc5c(-c4n3)n(CCO)nc5C(N)=O)c(OC(F)(F)F)cc2)CC1,4 +pos,val,1955,POS-C013339,CN1CCN(c2ccc3nc(-c4ccc5nc(-c6cc(C(C)(C)C)c(O)c(C(C)(C)C)c6)[nH]c5c4)[nH]c3c2)CC1,[M+H]+,412824,412826,537.33364,3,60.0,CN1CCN(c2cc3c(cc2)nc(-c2cc4c(cc2)nc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)[nH]4)[nH]3)CC1,3 +pos,val,1956,POS-C013349,CN1CCN(c2cccc(C(=O)NCC3(C)CCCCO3)n2)CC1,[M+H]+,532080,532082,333.2285,90,45.0,CN1CCN(c2cccc(C(=O)NCC3(C)CCCCO3)n2)CC1,7 +pos,val,1957,POS-C013360,CN1CCN(c2nc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c3ccccc3n2)CC1,[M+H]+,374636,374638,439.1877,5,20.0,CN1CCN(c2nc3ccccc3c(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)n2)CC1,4 +pos,val,1958,POS-C013362,CN1CCN(c2nc(N)c(C#N)c(-c3ccc(F)cc3)n2)CC1,[M+H]+,130662,130664,313.15715,65,60.0,CN1CCN(c2nc(-c3ccc(F)cc3)c(C#N)c(N)n2)CC1,15 +pos,val,1959,POS-C013368,CN1CCN(c2ncc(-c3cc(Cl)cc(Cl)c3Cl)c(N)n2)CC1,[M+H]+,513282,513284,372.0544,82,20.0,CN1CCN(c2ncc(-c3c(Cl)c(Cl)cc(Cl)c3)c(N)n2)CC1,4 +pos,val,1960,POS-C013380,CN1CCN2c3c(cccc31)[C@@H]1CN(CCCC(=O)c3ccc(F)cc3)CC[C@@H]12,[M+H]+,368579,368581,394.22892,31,45.0,CN1CCN2c3c(cccc31)[C@@H]1CN(CCCC(=O)c3ccc(F)cc3)CC[C@@H]12,15 +pos,val,1961,POS-C013385,CN1CCOC(CNC(=O)NC2CC2c2cccc(F)c2)C1,[M+H]+,147995,147997,308.17688,17,30.0,CN1CCOC(CNC(=O)NC2CC2c2cc(F)ccc2)C1,7 +pos,val,1962,POS-C013391,CN1CCOC2CN(C(=O)c3ccc4cc[nH]c4n3)CC21,[M+H]+,100126,100128,287.15025,22,20.0,CN1CCOC2CN(C(=O)c3ccc4cc[nH]c4n3)CC21,7 +pos,val,1963,POS-C013406,CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccc(C(F)(F)F)cc4Cl)oc23)[C@H]1CO,[M+H]+,329891,329893,470.09766,4,60.0,CN1CC[C@H](c2c3oc(-c4c(Cl)cc(C(F)(F)F)cc4)cc(=O)c3c(O)cc2O)[C@H]1CO,3 +pos,val,1964,POS-C013410,CN1CCc2c(c3ccccc3n2Cc2ccccc2)C1,[M+H]+,252135,252137,277.16992,19,20.0,CN1CCc2c(C1)c1ccccc1n2Cc1ccccc1,20 +pos,val,1965,POS-C013412,CN1CCc2c(sc3c2C(=O)NC(c2cc4c(cc2Cl)OCO4)N3)C1,[M+H]+,163444,163446,378.06737,31,20.0,CN1CCc2c(C1)sc1c2C(=O)NC(c2cc3c(cc2Cl)OCO3)N1,4 +pos,val,1966,POS-C013414,CN1CCc2cc(Br)c(O)cc2C(c2ccccc2)C1,[M+H]+,169897,169899,332.06445,13,20.0,CN1CCc2cc(Br)c(O)cc2C(c2ccccc2)C1,7 +pos,val,1967,POS-C013415,CN1CCc2cc(C(=O)O)ccc21,[M+H]+,1703,1705,178.08625,63,20.0,CN1CCc2c1ccc(C(=O)O)c2,7 +pos,val,1968,POS-C013419,CN1CCc2cc3c(cc2C(=O)Cc2cc4c(cc2C1)OCO4)OCO3,[M+H]+,538181,538183,354.1336,140,45.0,CN1CCc2cc3c(cc2C(=O)Cc2cc4c(cc2C1)OCO4)OCO3,7 +pos,val,1969,POS-C013421,CN1CCc2cc3c(cc2C1C1OC(=O)c2c1ccc1c2OCO1)OCO3,[M+H]+,277019,277021,368.11286,150,20.0,CN1CCc2cc3c(cc2C1C1OC(=O)c2c1ccc1c2OCO1)OCO3,7 +pos,val,1970,POS-C013424,CN1CCc2ccccc2C1CNC(=O)c1ccc(Cl)c(Cl)c1,[M+H]+,528924,528926,349.08689,37,20.0,CN1CCc2ccccc2C1CNC(=O)c1cc(Cl)c(Cl)cc1,7 +pos,val,1971,POS-C013434,CN1COCN(Cc2cnc(Cl)s2)/C1=N/[N+](=O)[O-],[M+H]+,434787,434789,292.02656,68,20.0,CN1COCN(Cc2cnc(Cl)s2)/C1=N/[N+](=O)[O-],4 +pos,val,1972,POS-C013447,CN1C[C@@H]2c3ccccc3Oc3ccc(Cl)cc3[C@H]2C1,[M+H]+,163626,163628,286.09932,37,20.0,CN1C[C@@H]2c3ccccc3Oc3c(cc(Cl)cc3)[C@H]2C1,28 +pos,val,1973,POS-C013451,CN1C[C@H](F)C[C@H]1C(=O)O,[M+H]+,500764,500766,148.07683,35,20.0,CN1C[C@H](F)C[C@H]1C(=O)O,7 +pos,val,1974,POS-C013453,CN1C[C@H]2CN(C(=O)Cc3cncc(O)c3)C[C@@]2(C)C1,[M+H]+,108275,108277,276.17065,22,20.0,CN1C[C@H]2CN(C(=O)Cc3cncc(O)c3)C[C@@]2(C)C1,4 +pos,val,1975,POS-C013454,CN1C[C@H]2c3ccccc3Oc3ccc(Cl)cc3[C@@H]2C1,[M+H]+,163643,163645,286.09932,48,45.0,CN1C[C@H]2c3ccccc3Oc3c(cc(Cl)cc3)[C@@H]2C1,15 +pos,val,1976,POS-C013469,CN1[C@@H]2CC(O)C[C@H]1[C@@H]1O[C@@H]12,[M+H]+,436009,436011,156.1019,41,45.0,CN1[C@@H]2CC(O)C[C@H]1[C@@H]1O[C@@H]12,12 +pos,val,1977,POS-C013475,CN1[C@@H]2CC[C@H]1CC(OC(=O)c1c[nH]c3ccccc13)C2,[M+H]+,179696,179698,285.15975,81,20.0,CN1[C@@H]2CC[C@H]1CC(OC(=O)c1c[nH]c3ccccc13)C2,12 +pos,val,1978,POS-C013481,CN1c2ccc(F)cc2N(CCNC(=O)C(C)(C)Oc2ccc(Cl)cc2)S1(=O)=O,[M+H]+,534301,534303,442.09981,24,20.0,CN1c2ccc(F)cc2N(CCNC(=O)C(C)(C)Oc2ccc(Cl)cc2)S1(=O)=O,4 +pos,val,1979,POS-C013483,CN1c2ccc(F)cc2N(CCNC(=O)N(c2ccccc2)c2ccccc2)S1(=O)=O,[M+H]+,332688,332690,441.13912,14,30.0,CN1c2ccc(F)cc2N(CCNC(=O)N(c2ccccc2)c2ccccc2)S1(=O)=O,7 +pos,val,1980,POS-C013484,CN1c2ccc(F)cc2N(CCNC(=O)Nc2ccccc2C(F)(F)F)S1(=O)=O,[M+H]+,164049,164051,433.0952,30,60.0,CN1c2ccc(F)cc2N(CCNC(=O)Nc2ccccc2C(F)(F)F)S1(=O)=O,7 +pos,val,1981,POS-C013490,CN1c2ccccc2C(=O)N2CCc3c([nH]c4ccccc34)[C@H]21,[M+H]+,243625,243627,304.14444,41,60.0,CN1c2ccccc2C(=O)N2CCc3c([nH]c4ccccc34)[C@H]21,7 +pos,val,1982,POS-C013497,CN1c2ccccc2N(CCNC(=O)C2CCCN2C(=O)OC(C)(C)C)S1(=O)=O,[M+H]+,271478,271480,425.18532,51,20.0,CN1c2ccccc2N(CCNC(=O)C2CCCN2C(=O)OC(C)(C)C)S1(=O)=O,4 +pos,val,1983,POS-C013503,CN=C(NC)NCCC[C@H](N)C(=O)O,[M+H]+,436597,436599,203.15025,19,20.0,CN=C(NC)NCCC[C@H](N)C(=O)O,7 +pos,val,1984,POS-C013507,CN=C(SCC(=O)c1ccccc1)c1c(C)n(C)c2ccccc12,[M+H]+,282777,282779,337.13691,17,30.0,CN=C(SCC(=O)c1ccccc1)c1c(C)n(C)c2ccccc12,4 +pos,val,1985,POS-C013519,CNC(=O)C1(NC(=O)C2Cc3ccccc3S2(=O)=O)CCCC1,[M+H]+,142932,142934,337.12165,14,15.0,CNC(=O)C1(NC(=O)C2Cc3ccccc3S2(=O)=O)CCCC1,4 +pos,val,1986,POS-C013523,CNC(=O)C1(NC(=O)c2cccc(-n3nccc3C(F)(F)F)c2)CCCC1,[M+H]+,212961,212963,381.15329,23,60.0,CNC(=O)C1(NC(=O)c2cc(-n3nccc3C(F)(F)F)ccc2)CCCC1,7 +pos,val,1987,POS-C013525,CNC(=O)C1(c2nc(-c3ccc(N4CCCC4=O)cc3)no2)CCC1,[M+H]+,219007,219009,341.16082,39,60.0,CNC(=O)C1(c2nc(-c3ccc(N4CCCC4=O)cc3)no2)CCC1,7 +pos,val,1988,POS-C013526,CNC(=O)C1(c2nc(-c3ccc(NC(C)(C)C)cn3)no2)CCC1,[M+H]+,191196,191198,330.19245,5,30.0,CNC(=O)C1(c2nc(-c3ncc(NC(C)(C)C)cc3)no2)CCC1,7 +pos,val,1989,POS-C013528,CNC(=O)C1CCC(NC(=O)NC2CCCCC2CO)CC1,[M+H]+,465376,465378,312.22817,116,20.0,CNC(=O)C1CCC(NC(=O)NC2CCCCC2CO)CC1,7 +pos,val,1990,POS-C013529,CNC(=O)C1CCCC1NC(=O)c1ccc2[nH]ccc2n1,[M+H]+,100046,100048,287.15025,120,20.0,CNC(=O)C1CCCC1NC(=O)c1nc2c(cc1)[nH]cc2,7 +pos,val,1991,POS-C013531,CNC(=O)C1CCCCN1C(=O)CCc1nc2ccccc2o1,[M+H]+,183286,183288,316.16557,7,60.0,CNC(=O)C1CCCCN1C(=O)CCc1nc2ccccc2o1,7 +pos,val,1992,POS-C013544,CNC(=O)C1CCCN(C(=O)c2cncnc2-c2ccccc2)C1,[M+H]+,218496,218498,325.1659,30,60.0,CNC(=O)C1CCCN(C(=O)c2cncnc2-c2ccccc2)C1,7 +pos,val,1993,POS-C013546,CNC(=O)C1CCCN1C(=O)CNC(=O)c1ccsc1C(F)F,[M+H]+,68151,68153,346.10314,84,20.0,CNC(=O)C1CCCN1C(=O)CNC(=O)c1c(C(F)F)scc1,4 +pos,val,1994,POS-C013554,CNC(=O)C1CCN(C(=O)c2cc(C)nc(-c3ccc(Cl)cc3)n2)CC1,[M+H]+,254977,254979,373.14258,44,20.0,CNC(=O)C1CCN(C(=O)c2nc(-c3ccc(Cl)cc3)nc(C)c2)CC1,4 +pos,val,1995,POS-C013560,CNC(=O)C1CN(C(=O)c2c(Cl)cccc2OCC2CC2)C1,[M+H]+,518612,518614,323.1157,81,20.0,CNC(=O)C1CN(C(=O)c2c(OCC3CC3)cccc2Cl)C1,4 +pos,val,1996,POS-C013562,CNC(=O)C1CN(S(=O)(=O)CC(C(C)C)C(C)C)CCO1,[M+H]+,511910,511912,321.18425,22,60.0,CNC(=O)C1CN(S(=O)(=O)CC(C(C)C)C(C)C)CCO1,7 +pos,val,1997,POS-C013569,CNC(=O)CC1CCN(C(=O)Cc2ccoc2)CC1,[M+H]+,511106,511108,265.15467,73,60.0,CNC(=O)CC1CCN(C(=O)Cc2cocc2)CC1,7 +pos,val,1998,POS-C013575,CNC(=O)CN1CCC(NC(=O)N2CCC(c3ccccc3)CC2)CC1,[M+H]+,301074,301076,359.24415,57,20.0,CNC(=O)CN1CCC(NC(=O)N2CCC(c3ccccc3)CC2)CC1,4 +pos,val,1999,POS-C013579,CNC(=O)CN1CCC(NC(=O)c2cnn3cccnc23)CC1,[M+H]+,107281,107283,317.17205,16,15.0,CNC(=O)CN1CCC(NC(=O)c2c3ncccn3nc2)CC1,7 +pos,val,2000,POS-C013586,CNC(=O)CN1CCN(c2ccc(-c3ccccc3Cl)nn2)CC1,[M+H]+,178678,178680,346.14291,97,60.0,CNC(=O)CN1CCN(c2nnc(-c3ccccc3Cl)cc2)CC1,7 +pos,val,2001,POS-C013594,CNC(=O)COc1cc2cc(Nc3nc(N4C[C@H](C)C[C@H](C)C4)ncc3Cl)ccc2n(C)c1=O,[M+H]+,369276,369278,485.20624,85,20.0,CNC(=O)COc1cc2c(ccc(Nc3nc(N4C[C@H](C)C[C@H](C)C4)ncc3Cl)c2)n(C)c1=O,4 +pos,val,2002,POS-C013599,CNC(=O)CSc1nc2sc3c(c2c(=O)[nH]1)CCCC3,[M+H]+,451671,451673,310.06784,150,20.0,CNC(=O)CSc1nc2c(c3c(CCCC3)s2)c(=O)[nH]1,4 +pos,val,2003,POS-C013619,CNC(=O)N1N=C(c2ccc(Br)cc2)c2cc(OC)c(OC)cc2C[C@@H]1C,[M+H]+,285983,285985,432.09173,150,20.0,CNC(=O)N1N=C(c2ccc(Br)cc2)c2cc(OC)c(OC)cc2C[C@@H]1C,4 +pos,val,2004,POS-C013620,CNC(=O)N1N=C(c2ccc(N)cc2)c2cc3c(cc2CC1C)OCO3,[M+H]+,254166,254168,353.16082,110,20.0,CNC(=O)N1N=C(c2ccc(N)cc2)c2cc3c(cc2CC1C)OCO3,7 +pos,val,2005,POS-C013621,CNC(=O)N1N=C(c2ccc(N3CCN(C)CC3)cc2)c2cc(OC)c(OC)cc2CC1C,[M+H]+,381527,381529,452.26562,49,60.0,CNC(=O)N1N=C(c2ccc(N3CCN(C)CC3)cc2)c2cc(OC)c(OC)cc2CC1C,7 +pos,val,2006,POS-C013629,CNC(=O)NC(=O)CSc1nnc(CN2CCC(C)CC2)o1,[M+H]+,52370,52372,328.14379,20,60.0,CNC(=O)NC(=O)CSc1nnc(CN2CCC(C)CC2)o1,7 +pos,val,2007,POS-C013633,CNC(=O)NC(=O)CSc1nnc(Cc2ccccc2)o1,[M+H]+,451551,451553,307.08594,21,15.0,CNC(=O)NC(=O)CSc1nnc(Cc2ccccc2)o1,4 +pos,val,2008,POS-C013637,CNC(=O)NC1(C(=O)O)CCCC1,[M+H]+,436094,436096,187.10772,27,15.0,CNC(=O)NC1(C(=O)O)CCCC1,4 +pos,val,2009,POS-C013646,CNC(=O)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3cnn(C4CCC5(CC4)OCCO5)c3n2)cc1,[M+H]+,395161,395163,520.26668,6,20.0,CNC(=O)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3cnn(C4CCC5(CC4)OCCO5)c3n2)cc1,7 +pos,val,2010,POS-C013652,CNC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)[C@H](C)N(O)C=O)C(C)(C)C,[M+H]+,488894,488896,392.25438,26,15.0,CNC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)[C@H](C)N(O)C=O)C(C)(C)C,4 +pos,val,2011,POS-C013656,CNC(=O)[C@H](C)Cn1cnc2ccc(-c3cnc(OC)c(NS(=O)(=O)c4ccc(F)cc4Cl)c3)cc2c1=O,[M+H]+,374809,374811,560.11652,23,60.0,CNC(=O)[C@H](C)Cn1cnc2c(cc(-c3cc(NS(=O)(=O)c4c(Cl)cc(F)cc4)c(OC)nc3)cc2)c1=O,7 +pos,val,2012,POS-C013677,CNC(=O)c1cc(F)c(-c2nc3cc(C)ccn3c2C[C@@H]2CCCN(C(=O)OC)C2)c(F)c1,[M+H]+,366986,366988,457.20457,85,20.0,CNC(=O)c1cc(F)c(-c2c(C[C@@H]3CCCN(C(=O)OC)C3)n3ccc(C)cc3n2)c(F)c1,3 +pos,val,2013,POS-C013685,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1,[M+H]+,303182,303184,465.09358,150,20.0,CNC(=O)c1nccc(Oc2ccc(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1,25 +pos,val,2014,POS-C013691,CNC(=O)c1cc2c(Oc3ccc(NC(=S)NC(=O)Cc4ccccc4)cc3F)ccnc2cc1OC,[M+H]+,390971,390973,519.14968,26,60.0,CNC(=O)c1cc2c(Oc3c(F)cc(NC(=S)NC(=O)Cc4ccccc4)cc3)ccnc2cc1OC,4 +pos,val,2015,POS-C013694,CNC(=O)c1cc2ccccc2[nH]1,[M+H]+,502707,502709,175.08659,7,15.0,CNC(=O)c1cc2ccccc2[nH]1,4 +pos,val,2016,POS-C013699,CNC(=O)c1ccc(-n2cnc3ccccc3c2=O)cc1,[M+H]+,119309,119311,280.10805,30,45.0,CNC(=O)c1ccc(-n2cnc3ccccc3c2=O)cc1,4 +pos,val,2017,POS-C013705,CNC(=O)c1ccc(C)c(NC(=O)c2ccnn2C)c1,[M+H]+,510104,510106,273.1346,19,15.0,CNC(=O)c1cc(NC(=O)c2ccnn2C)c(C)cc1,4 +pos,val,2018,POS-C013717,CNC(=O)c1ccc(NCc2nc(C)c(C)s2)cc1,[M+H]+,69561,69563,276.11651,150,20.0,CNC(=O)c1ccc(NCc2nc(C)c(C)s2)cc1,4 +pos,val,2019,POS-C013721,CNC(=O)c1ccc(S(=O)(=O)N(C)c2cccc3cccnc23)cc1,[M+H]+,207545,207547,356.10634,15,60.0,CNC(=O)c1ccc(S(=O)(=O)N(C)c2c3ncccc3ccc2)cc1,7 +pos,val,2020,POS-C013724,CNC(=O)c1ccc2cc([C@@]3(O)CCn4cncc43)ccc2c1,[M+H]+,206818,206820,308.13935,105,20.0,CNC(=O)c1cc2c(cc1)cc([C@@]1(O)CCn3cncc31)cc2,4 +pos,val,2021,POS-C013727,CNC(=O)c1cccc(C(=O)N2CCCCC2c2ccn[nH]2)c1,[M+H]+,180879,180881,313.1659,25,30.0,CNC(=O)c1cc(C(=O)N2CCCCC2c2ccn[nH]2)ccc1,7 +pos,val,2022,POS-C013728,CNC(=O)c1cccc(C(=O)O)c1,[M+H]+,446597,446599,180.06552,33,60.0,CNC(=O)c1cc(C(=O)O)ccc1,7 +pos,val,2023,POS-C013732,CNC(=O)c1cccc(NC(=O)C2(N3CCOCC3)CCC2)c1,[M+H]+,190115,190117,318.18122,11,30.0,CNC(=O)c1cc(NC(=O)C2(N3CCOCC3)CCC2)ccc1,5 +pos,val,2024,POS-C013745,CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCNCC3)cc2)ncc1Cl,[M+H]+,490350,490352,438.18036,16,20.0,CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCNCC3)cc2)ncc1Cl,9 +pos,val,2025,POS-C013747,CNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(c2OC)CCC[C@H](N2CCN(CCO)CC2)C3)ncc1Cl,[M+H]+,406646,406648,580.27974,8,30.0,CNC(=O)c1ccccc1Nc1nc(Nc2c(OC)c3c(cc2)C[C@@H](N2CCN(CCO)CC2)CCC3)ncc1Cl,4 +pos,val,2026,POS-C013748,CNC(=O)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1,[M+H]+,329556,329558,387.12741,150,20.0,CNC(=O)c1ccccc1Sc1cc2c(cc1)c(/C=C/c1ccccn1)n[nH]2,12 +pos,val,2027,POS-C013752,CNC(=O)c1ccsc1NC(=O)NC(C(N)=O)C(C)C,[M+H]+,31674,31676,299.11724,19,15.0,CNC(=O)c1c(NC(=O)NC(C(N)=O)C(C)C)scc1,4 +pos,val,2028,POS-C013758,CNC(=O)c1nc(C)c(C)c(N2CC[C@@H](NCC3(OC)CCOCC3)C2)n1,[M+H]+,272792,272794,378.24997,150,20.0,CNC(=O)c1nc(C)c(C)c(N2CC[C@@H](NCC3(OC)CCOCC3)C2)n1,7 +pos,val,2029,POS-C013761,CNC(=O)c1nn(C)c2ccc(Nc3nccc(-n4cc(CN(C)C)c(C)n4)n3)cc12,[M+H]+,542916,542918,420.22548,32,60.0,CNC(=O)c1nn(C)c2c1cc(Nc1nccc(-n3cc(CN(C)C)c(C)n3)n1)cc2,7 +pos,val,2030,POS-C013774,CNC(C)CNC(=O)c1cc(-c2ccccn2)no1,[M+H]+,45879,45881,261.1346,89,20.0,CNC(C)CNC(=O)c1cc(-c2ccccn2)no1,7 +pos,val,2031,POS-C013786,CNC1(CNC(=O)Nc2cccc(NC(=O)OC)c2)CCC1,[M+H]+,111123,111125,307.17647,50,30.0,CNC1(CNC(=O)Nc2cc(NC(=O)OC)ccc2)CCC1,4 +pos,val,2032,POS-C013792,CNC1CCCN(C(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCCC2)C1,[M+H]+,272356,272358,395.21114,40,60.0,CNC1CCCN(C(=O)c2c(N3CCCC3)ccc(S(=O)(=O)N(C)C)c2)C1,7 +pos,val,2033,POS-C013794,CNC1CCN(S(=O)(=O)c2cc(S(C)(=O)=O)ccc2C)CC1,[M+H]+,77930,77932,347.10938,59,20.0,CNC1CCN(S(=O)(=O)c2c(C)ccc(S(C)(=O)=O)c2)CC1,7 +pos,val,2034,POS-C013803,CNCCC1CCN(C(=O)Cc2cc(Cl)c3c(c2)OCCO3)CC1,[M+H]+,232670,232672,353.16265,24,45.0,CNCCC1CCN(C(=O)Cc2cc3c(OCCO3)c(Cl)c2)CC1,4 +pos,val,2035,POS-C013807,CNCCCC1c2ccccc2C=Cc2ccccc21,[M+H]+,479666,479668,264.17468,33,60.0,CNCCCC1c2ccccc2C=Cc2ccccc21,15 +pos,val,2036,POS-C013813,CNCCN1CCC(OCc2ccccc2)CC1,[M+H]+,113451,113453,249.19614,47,60.0,CNCCN1CCC(OCc2ccccc2)CC1,7 +pos,val,2037,POS-C013815,CNCCOc1ccccc1C1(Nc2nccn(-c3cc(C(=O)NC4CC4)cc(F)c3C)c2=O)CC1,[M+H]+,393130,393132,492.24054,31,60.0,CNCCOc1ccccc1C1(Nc2nccn(-c3c(C)c(F)cc(C(=O)NC4CC4)c3)c2=O)CC1,7 +pos,val,2038,POS-C013822,CNCCn1c(=O)c2cc(OC)c(OC)cc2c2cnc3cc4c(cc3c21)OCO4,[M+H]+,332946,332948,408.1554,8,30.0,CNCCn1c(=O)c2cc(OC)c(OC)cc2c2c1c1cc3c(cc1nc2)OCO3,4 +pos,val,2039,POS-C013855,CNS(=O)(=O)N1CCN(C(=O)c2ccnc(C3CC3)n2)CC1,[M+H]+,50625,50627,326.12814,56,20.0,CNS(=O)(=O)N1CCN(C(=O)c2nc(C3CC3)ncc2)CC1,4 +pos,val,2040,POS-C013885,CN[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@@]3(O)C(=O)C[C@@H](C)O[C@H]3O[C@@H]2[C@H]1O,[M+H]+,79189,79191,333.16563,20,60.0,CN[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@@]3(O)C(=O)C[C@@H](C)O[C@H]3O[C@@H]2[C@H]1O,14 +pos,val,2041,POS-C013891,CN[C@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(OC)c(=O)cc21,[M+H]+,321147,321149,372.18055,43,30.0,CN[C@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(OC)c(=O)cc21,7 +pos,val,2042,POS-C013898,CNc1cc(=O)n(C2CCCCC2)c(=O)n1C1CCCCC1,[M+H]+,196438,196440,306.2176,12,60.0,CNc1cc(=O)n(C2CCCCC2)c(=O)n1C1CCCCC1,7 +pos,val,2043,POS-C013904,CNc1ccc(-c2nc(N3CCOCC3)c3sc(CN(C)c4ncc(C(=O)NO)cn4)cc3n2)cn1,[M+H]+,355382,355384,508.18738,24,20.0,CNc1ncc(-c2nc(N3CCOCC3)c3sc(CN(C)c4ncc(C(=O)NO)cn4)cc3n2)cc1,7 +pos,val,2044,POS-C013907,CNc1ccc(C(=O)NCc2cccc(N3CCOCC3)c2)cn1,[M+H]+,225358,225360,327.18155,18,20.0,CNc1ncc(C(=O)NCc2cc(N3CCOCC3)ccc2)cc1,3 +pos,val,2045,POS-C013913,CNc1ccc(NC(=O)c2c(C)nn(C)c2C)cn1,[M+H]+,47377,47379,260.15059,150,20.0,CNc1ncc(NC(=O)c2c(C)n(C)nc2C)cc1,7 +pos,val,2046,POS-C013915,CNc1ccc([N+](=O)[O-])c(Nc2ccc3[nH]ncc3c2)n1,[M+H]+,38934,38936,285.10945,74,20.0,CNc1nc(Nc2cc3c(cc2)[nH]nc3)c([N+](=O)[O-])cc1,7 +pos,val,2047,POS-C013919,CNc1cccc(NC(=O)N[C@@H]2N=C(c3ccccn3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)c1,[M+H]+,398851,398853,499.24521,63,60.0,CNc1cc(NC(=O)N[C@@H]2N=C(c3ccccn3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)ccc1,4 +pos,val,2048,POS-C013931,CNc1nc(-c2cccc(NC(=O)c3ccc(C(=O)OC)cc3)c2)c2cc(OC)c(OC)cc2n1,[M+H]+,384268,384270,473.18195,36,60.0,CNc1nc2cc(OC)c(OC)cc2c(-c2cc(NC(=O)c3ccc(C(=O)OC)cc3)ccc2)n1,5 +pos,val,2049,POS-C013952,CNc1nc(SCC(N)=O)nc2nc3c(c(-c4cccs4)c12)CCCC3,[M+H]+,529784,529786,386.11038,31,45.0,CNc1nc(SCC(N)=O)nc2nc3c(CCCC3)c(-c3cccs3)c12,4 +pos,val,2050,POS-C013954,CNc1ncc(-c2nnnn2-c2ccc(F)cc2)c(C(F)(F)F)n1,[M+H]+,508731,508733,340.09283,146,20.0,CNc1ncc(-c2nnnn2-c2ccc(F)cc2)c(C(F)(F)F)n1,7 +pos,val,2051,POS-C013961,CNc1ncc2cc(-c3ccc(-c4cccc(C)n4)cc3Cl)c(=O)n(CC3OCC(N)CO3)c2n1,[M+H]+,550298,550300,493.17494,27,20.0,CNc1ncc2cc(-c3c(Cl)cc(-c4cccc(C)n4)cc3)c(=O)n(CC3OCC(N)CO3)c2n1,9 +pos,val,2052,POS-C013967,CNc1ncnc2cc(C(=O)O)ccc12,[M+H]+,9453,9455,204.07675,87,60.0,CNc1c2ccc(C(=O)O)cc2ncn1,5 +pos,val,2053,POS-C013985,CO/N=C1\C[C@]2(C[C@@H]3C[C@@H](C/C=C(\C)C[C@@H](C)/C=C/C=C4\CO[C@@H]5[C@H](O)C(C)=C[C@@H](C(=O)O3)[C@]45O)O2)O[C@H](/C(C)=C/C(C)C)[C@H]1C,[M+H]+,417532,417534,640.38439,38,20.0,CO/N=C1\C[C@]2(C[C@@H]3C[C@@H](C/C=C(\C)C[C@@H](C)/C=C/C=C4\CO[C@@H]5[C@H](O)C(C)=C[C@@H](C(=O)O3)[C@]45O)O2)O[C@H](/C(C)=C/C(C)C)[C@H]1C,17 +pos,val,2054,POS-C013986,COC(/C=C/CC/C=C/C(=O)O)C(O)C(C)C(O)/C(C)=C/C(C)C(=O)CCCC(CC(N)=O)CC(=O)O,[M+H]+,397019,397021,526.30106,34,15.0,COC(/C=C/CC/C=C/C(=O)O)C(O)C(C)C(O)/C(C)=C/C(C)C(=O)CCCC(CC(N)=O)CC(=O)O,7 +pos,val,2055,POS-C013991,COC(=O)/C=C/c1cccc(N(Cc2ccc(-c3ccc(N(C)C)cc3)cc2)C(=O)C2CCCCC2)c1,[M+H]+,410636,410638,497.27987,35,45.0,COC(=O)/C=C/c1cc(N(Cc2ccc(-c3ccc(N(C)C)cc3)cc2)C(=O)C2CCCCC2)ccc1,7 +pos,val,2056,POS-C013993,COC(=O)C(C)(C)CCNC(=O)c1ccnc2nc[nH]c12,[M+H]+,72350,72352,291.14517,17,30.0,COC(=O)C(C)(C)CCNC(=O)c1c2[nH]cnc2ncc1,7 +pos,val,2057,POS-C013999,COC(=O)C(C)NC(=O)C(CCSC)NC(=O)OCc1ccccc1,[M+H]+,193112,193114,369.14787,37,15.0,COC(=O)C(C)NC(=O)C(CCSC)NC(=O)OCc1ccccc1,4 +pos,val,2058,POS-C014000,COC(=O)C(C)NC(=O)C(CN)c1ccccc1,[M+H]+,48839,48841,251.13902,38,60.0,COC(=O)C(C)NC(=O)C(CN)c1ccccc1,7 +pos,val,2059,POS-C014001,COC(=O)C(C)NC(=O)N1CCCN(C2=NS(=O)(=O)C(c3ccc(C)cc3)=C2C)CC1,[M+H]+,324423,324425,449.18532,69,20.0,COC(=O)C(C)NC(=O)N1CCCN(C2=NS(=O)(=O)C(c3ccc(C)cc3)=C2C)CC1,7 +pos,val,2060,POS-C014004,COC(=O)C(C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccccc1Cl,[M+H]+,166362,166364,409.07318,31,20.0,COC(=O)C(C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccccc1Cl,4 +pos,val,2061,POS-C014011,COC(=O)C(CC(C)C)NC(=O)CC(c1ccccc1)c1ccccc1,[M+H]+,546198,546200,354.20637,16,20.0,COC(=O)C(CC(C)C)NC(=O)CC(c1ccccc1)c1ccccc1,4 +pos,val,2062,POS-C014025,COC(=O)C(CCSC)NC(=O)C(CC(C)C)NC(=O)c1ccc(Cl)cc1,[M+H]+,269861,269863,415.14528,114,20.0,COC(=O)C(CCSC)NC(=O)C(CC(C)C)NC(=O)c1ccc(Cl)cc1,7 +pos,val,2063,POS-C014027,COC(=O)C(CCSC)NC(=O)CCNC(=O)c1cccc(OC)c1,[M+H]+,193118,193120,369.14787,22,20.0,COC(=O)C(CCSC)NC(=O)CCNC(=O)c1cc(OC)ccc1,7 +pos,val,2064,POS-C014028,COC(=O)C(CCSC)NC(=O)CNC(=O)c1ccc(OC)cc1,[M+H]+,148779,148781,355.13222,112,20.0,COC(=O)C(CCSC)NC(=O)CNC(=O)c1ccc(OC)cc1,4 +pos,val,2065,POS-C014035,COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)COc1ccc2c(C)cc(=O)oc2c1,[M+H]+,363858,363860,435.15506,31,30.0,COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)COc1cc2c(cc1)c(C)cc(=O)o2,4 +pos,val,2066,POS-C014037,COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1ccc(Br)cc1,[M+H]+,242402,242404,401.04953,23,20.0,COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1ccc(Br)cc1,4 +pos,val,2067,POS-C014052,COC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)c1ccc(OC)cc1,[M+H]+,483464,483466,371.16015,150,15.0,COC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)c1ccc(OC)cc1,4 +pos,val,2068,POS-C014062,COC(=O)C(NC(=O)C(O)C(C)C)C(C)C,[M+H]+,19292,19294,232.15433,20,60.0,COC(=O)C(NC(=O)C(O)C(C)C)C(C)C,7 +pos,val,2069,POS-C014065,COC(=O)C(O)(c1c(C)[nH]n(-c2ccccc2)c1=O)C(F)(F)F,[M+H]+,59268,59270,331.09002,66,60.0,COC(=O)C(O)(c1c(C)[nH]n(-c2ccccc2)c1=O)C(F)(F)F,4 +pos,val,2070,POS-C014069,COC(=O)C(O)c1c(C)nc2ccccc2c1-c1ccc2c(c1)CCCO2,[M+H]+,333206,333208,364.15433,17,60.0,COC(=O)C(O)c1c(-c2cc3c(cc2)OCCC3)c2ccccc2nc1C,9 +pos,val,2071,POS-C014070,COC(=O)C(Sc1nc2c(cc1C#N)CCCC2)c1ccccc1,[M+H]+,246197,246199,339.11617,28,20.0,COC(=O)C(Sc1nc2c(cc1C#N)CCCC2)c1ccccc1,4 +pos,val,2072,POS-C014076,COC(=O)C1(C)CCCN(C(=O)OC(C)(C)C)C1,[M+H]+,53427,53429,258.16998,15,20.0,COC(=O)C1(C)CCCN(C(=O)OC(C)(C)C)C1,4 +pos,val,2073,POS-C014086,COC(=O)C1=C(C)N2C(=O)CSC2=NC1c1cc(OC)ccc1OC,[M+H]+,171819,171821,363.10092,44,30.0,COC(=O)C1=C(C)N2C(=O)CSC2=NC1c1c(OC)ccc(OC)c1,7 +pos,val,2074,POS-C014088,COC(=O)C1=C(C)NC(=O)NC1c1c(Cl)cccc1Cl,[M+H]+,451168,451170,315.02977,16,20.0,COC(=O)C1=C(C)NC(=O)NC1c1c(Cl)cccc1Cl,4 +pos,val,2075,POS-C014113,COC(=O)C1=C2Nc3ccccc3C23CCN2CCCC(C(C)O)(C1)C23,[M+H]+,321699,321701,355.20162,78,45.0,COC(=O)C1=C2Nc3ccccc3C23CCN2CCCC(C(C)O)(C1)C23,4 +pos,val,2076,POS-C014116,COC(=O)C1=COC(C)C2CN3CCC4(C(=O)Nc5ccccc54)C3CC12,[M+H]+,317777,317779,369.18088,49,60.0,COC(=O)C1=COC(C)C2CN3CCC4(C(=O)Nc5ccccc54)C3CC12,7 +pos,val,2077,POS-C014124,COC(=O)C1=COC(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](COC(=O)/C=C\c4ccc(O)cc4)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)C2C(CO)=CCC12,[M+H]+,411069,411071,697.23383,13,20.0,COC(=O)C1=COC(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](COC(=O)/C=C\c4ccc(O)cc4)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)C2C(CO)=CCC12,4 +pos,val,2078,POS-C014130,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H](C)[C@@H](OC(=O)/C=C/c3ccccc3)[C@@H](O)[C@H]12,[M+H]+,388375,388377,537.19665,35,60.0,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H](C)[C@@H](OC(=O)/C=C/c3ccccc3)[C@@H](O)[C@H]12,7 +pos,val,2079,POS-C014142,COC(=O)C1C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3O)C12,[M+H]+,408765,408767,645.1814,14,15.0,COC(=O)C1C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3O)C12,7 +pos,val,2080,POS-C014146,COC(=O)C1C2c3ccccc3O[C@]1(C)NC(=O)N2C(C)=O,[M+H]+,457380,457382,305.1132,18,20.0,COC(=O)C1C2c3ccccc3O[C@]1(C)NC(=O)N2C(C)=O,9 +pos,val,2081,POS-C014154,COC(=O)C1CC(OC)CN1C(=O)c1cccnc1SC,[M+H]+,71789,71791,311.106,105,20.0,COC(=O)C1CC(OC)CN1C(=O)c1c(SC)nccc1,4 +pos,val,2082,POS-C014186,COC(=O)C1CCc2nnc(Cc3ccccc3C)n2CC1,[M+H]+,183067,183069,300.17065,150,20.0,COC(=O)C1CCc2nnc(Cc3ccccc3C)n2CC1,6 +pos,val,2083,POS-C014189,COC(=O)C1CCn2c(Cc3ccccc3OC)nnc2C1,[M+H]+,138389,138391,302.14992,16,15.0,COC(=O)C1CCn2c(Cc3ccccc3OC)nnc2C1,7 +pos,val,2084,POS-C014190,COC(=O)C1CCn2c(nnc2-c2cccnc2)C1,[M+H]+,42333,42335,259.11895,39,45.0,COC(=O)C1CCn2c(nnc2-c2cnccc2)C1,7 +pos,val,2085,POS-C014191,COC(=O)C1CCn2c(nnc2C2(OC(C)C)CCOC2)C1,[M+H]+,112550,112552,310.17613,13,20.0,COC(=O)C1CCn2c(nnc2C2(OC(C)C)CCOC2)C1,7 +pos,val,2086,POS-C014198,COC(=O)C1NC(c2ccc(F)cc2)(c2ccc(F)cc2)C2C(=O)N(c3ccccc3)C(=O)C12,[M+H]+,383293,383295,463.14639,102,20.0,COC(=O)C1NC(c2ccc(F)cc2)(c2ccc(F)cc2)C2C(=O)N(c3ccccc3)C(=O)C12,4 +pos,val,2087,POS-C014200,COC(=O)C1c2cn[nH]c2CN1C(=O)CCC1CCCCCC1,[M+H]+,194491,194493,320.19687,15,15.0,COC(=O)C1c2c(CN1C(=O)CCC1CCCCCC1)[nH]nc2,7 +pos,val,2088,POS-C014207,COC(=O)CC1CN(C(=O)OC(C)(C)C)CCN1,[M+H]+,33388,33390,259.16523,67,20.0,COC(=O)CC1CN(C(=O)OC(C)(C)C)CCN1,4 +pos,val,2089,POS-C014212,COC(=O)CCC(=O)N1CCC(c2ccccc2)=N1,[M+H]+,66532,66534,261.12337,36,20.0,COC(=O)CCC(=O)N1CCC(c2ccccc2)=N1,7 +pos,val,2090,POS-C014231,COC(=O)CCNC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)c1ccc(C)cc1,[M+H]+,356918,356920,426.20235,54,20.0,COC(=O)CCNC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)c1ccc(C)cc1,4 +pos,val,2091,POS-C014236,COC(=O)CCNC(=O)C1CCN(c2ccccc2F)C1,[M+H]+,102435,102437,295.14525,132,20.0,COC(=O)CCNC(=O)C1CCN(c2ccccc2F)C1,7 +pos,val,2092,POS-C014245,COC(=O)CCc1sc(Nc2c(C)n[nH]c2C)nc1-c1ccc(OC)cc1,[M+H]+,260321,260323,387.14854,150,20.0,COC(=O)CCc1c(-c2ccc(OC)cc2)nc(Nc2c(C)[nH]nc2C)s1,4 +pos,val,2093,POS-C014247,COC(=O)CCn1nc2c(=O)n(-c3ccc(OC)cc3)ccn2c1=O,[M+H]+,128539,128541,345.11935,51,60.0,COC(=O)CCn1nc2c(=O)n(-c3ccc(OC)cc3)ccn2c1=O,4 +pos,val,2094,POS-C014255,COC(=O)COCC(=O)N[C@@H]1C[C@@H](C)Oc2ccccc21,[M+H]+,104959,104961,294.1336,82,20.0,COC(=O)COCC(=O)N[C@@H]1C[C@@H](C)Oc2ccccc21,4 +pos,val,2095,POS-C014256,COC(=O)COc1cc(-c2cccc(Cl)c2)nc2ccc(NC(=O)c3ccco3)cc12,[M+H]+,491495,491497,437.08988,4,20.0,COC(=O)COc1cc(-c2cccc(Cl)c2)nc2ccc(NC(=O)c3ccco3)cc12,4 +pos,val,2096,POS-C014264,COC(=O)CSC1CCN(C(=O)c2ccc(-c3cccc(OC)c3)cc2)C1,[M+H]+,316660,316662,386.14205,19,60.0,COC(=O)CSC1CCN(C(=O)c2ccc(-c3cccc(OC)c3)cc2)C1,4 +pos,val,2097,POS-C014265,COC(=O)CSC1CCN(C(=O)c2ccc(Br)o2)C1,[M+H]+,26172,26174,347.98997,28,30.0,COC(=O)CSC1CCN(C(=O)c2ccc(Br)o2)C1,4 +pos,val,2098,POS-C014271,COC(=O)CSc1nc(-c2ccccc2)nc2c1CCCC2,[M+H]+,523729,523731,315.11617,4,20.0,COC(=O)CSc1nc(-c2ccccc2)nc2c1CCCC2,4 +pos,val,2099,POS-C014298,COC(=O)Cn1c(N2CCCC2)nc2c1c(=O)n(C)c(=O)n2C,[M+H]+,74307,74309,322.15098,34,45.0,COC(=O)Cn1c(N2CCCC2)nc2c1c(=O)n(C)c(=O)n2C,7 +pos,val,2100,POS-C014299,COC(=O)Cn1c(NCc2ccco2)nc2c1c(=O)n(C)c(=O)n2C,[M+H]+,97527,97529,348.13025,11,15.0,COC(=O)Cn1c(NCc2ccco2)nc2c1c(=O)n(C)c(=O)n2C,7 +pos,val,2101,POS-C014302,COC(=O)Cn1cnc2c(cnn2Cc2ccccc2F)c1=O,[M+H]+,456216,456218,317.10444,15,30.0,COC(=O)Cn1cnc2c(cnn2Cc2ccccc2F)c1=O,4 +pos,val,2102,POS-C014310,COC(=O)N1CCC(CNC(=O)Cc2ccc(SC(C)C)cc2)CC1,[M+H]+,271317,271319,365.18934,21,20.0,COC(=O)N1CCC(CNC(=O)Cc2ccc(SC(C)C)cc2)CC1,7 +pos,val,2103,POS-C014311,COC(=O)N1CCC(CNC(=O)Cc2cccc3ccccc23)CC1,[M+H]+,483908,483910,341.18597,117,20.0,COC(=O)N1CCC(CNC(=O)Cc2cccc3ccccc23)CC1,7 +pos,val,2104,POS-C014312,COC(=O)N1CCC(CNC(=O)NCc2cccs2)CC1,[M+H]+,76982,76984,312.13764,44,60.0,COC(=O)N1CCC(CNC(=O)NCc2cccs2)CC1,4 +pos,val,2105,POS-C014315,COC(=O)N1CCC(CNC(=O)c2cc3cccc(OC)c3o2)CC1,[M+H]+,475358,475360,347.16015,79,20.0,COC(=O)N1CCC(CNC(=O)c2cc3cccc(OC)c3o2)CC1,7 +pos,val,2106,POS-C014320,COC(=O)N1CCCC1C(=O)N1CC(OC(F)F)C1,[M+H]+,17179,17181,279.11509,79,20.0,COC(=O)N1CCCC1C(=O)N1CC(OC(F)F)C1,4 +pos,val,2107,POS-C014321,COC(=O)N1CCCc2cc(NC(=O)COCC(=O)O)ccc21,[M+H]+,99836,99838,323.12376,136,20.0,COC(=O)N1CCCc2cc(NC(=O)COCC(=O)O)ccc21,7 +pos,val,2108,POS-C014346,COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)O[C@@H](c2ccccc2)n2c-3cc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc32)[nH]1)C(C)C,[M+H]+,424424,424426,882.42972,8,45.0,COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2cc3c(cc2)-c2cc4c(ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)c4)n2[C@H](c2ccccc2)O3)[nH]1)C(C)C,3 +pos,val,2109,POS-C014352,COC(=O)Nc1ccc(NC(=O)C2CCCN(c3cnccn3)C2)cc1,[M+H]+,222318,222320,356.17172,135,60.0,COC(=O)Nc1ccc(NC(=O)C2CCCN(c3nccnc3)C2)cc1,7 +pos,val,2110,POS-C014360,COC(=O)Nc1nc2ccc(C(=O)c3cccs3)cc2[nH]1,[M+H]+,56696,56698,302.05939,14,20.0,COC(=O)Nc1nc2c(cc(C(=O)c3cccs3)cc2)[nH]1,7 +pos,val,2111,POS-C014368,COC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)/C=C/c1ccc(O)c2c1[C@H](C(=O)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O)[C@@H](c1ccc(O)c(O)c1)O2,[M+H]+,417129,417131,733.17631,51,20.0,COC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)/C=C/c1ccc(O)c2c1[C@H](C(=O)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O)[C@@H](c1ccc(O)c(O)c1)O2,7 +pos,val,2112,POS-C014369,COC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)[C@H]1c2c(/C=C/C(=O)O[C@H](Cc3ccc(O)c(O)c3)C(=O)O)ccc(O)c2O[C@@H]1c1ccc(O)c(O)c1,[M+H]+,417117,417119,733.17631,26,20.0,COC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)[C@H]1c2c(/C=C/C(=O)O[C@H](Cc3ccc(O)c(O)c3)C(=O)O)ccc(O)c2O[C@@H]1c1ccc(O)c(O)c1,7 +pos,val,2113,POS-C014375,COC(=O)[C@@H](NC(=O)OCc1ccccc1)C1CCCCC1,[M+H]+,192019,192021,306.16998,23,20.0,COC(=O)[C@@H](NC(=O)OCc1ccccc1)C1CCCCC1,4 +pos,val,2114,POS-C014376,COC(=O)[C@@H](NCCc1cccs1)c1ccccc1Cl,[M+H]+,92383,92385,310.0663,27,60.0,COC(=O)[C@@H](NCCc1cccs1)c1ccccc1Cl,7 +pos,val,2115,POS-C014378,COC(=O)[C@@H](O)[C@H]1[C@@]2(C)CC3(O)[C@@H](C(=O)[C@H]2O)[C@]24O[C@]25CC(=O)O[C@@H](c2ccoc2)[C@]5(C)CCC4[C@]13C,[M+H]+,497020,497022,517.20682,67,60.0,COC(=O)[C@@H](O)[C@H]1[C@@]2(C)CC3(O)[C@@H](C(=O)[C@H]2O)[C@]24O[C@]25CC(=O)O[C@@H](c2cocc2)[C@]5(C)CCC4[C@]13C,4 +pos,val,2116,POS-C014389,COC(=O)[C@@]12C(=O)C(C)C(=O)[C@]1(C)C(C)=C[C@H]1[C@]3(C=O)CC[C@H](OC(C)=O)C(C)(C)[C@H]3CC[C@@]12C,[M+H]+,400889,400891,487.26903,100,60.0,COC(=O)[C@@]12C(=O)C(C)C(=O)[C@]1(C)C(C)=C[C@H]1[C@]3(C=O)CC[C@H](OC(C)=O)C(C)(C)[C@H]3CC[C@@]12C,7 +pos,val,2117,POS-C014398,COC(=O)[C@H](CCCCn1cccc1CCC(=O)O)NC(=O)CNC(C)=O,[M+H]+,236219,236221,382.19726,122,20.0,COC(=O)[C@H](CCCCn1cccc1CCC(=O)O)NC(=O)CNC(C)=O,4 +pos,val,2118,POS-C014400,COC(=O)[C@H](CCSC)NC(=O)Cn1cc(C(C)=O)c2ccccc21,[M+H]+,224884,224886,363.1373,34,60.0,COC(=O)[C@H](CCSC)NC(=O)Cn1cc(C(C)=O)c2ccccc21,4 +pos,val,2119,POS-C014412,COC(=O)[C@H](CCSC)NC(=O)c1cnn(-c2ccccc2F)c1-n1cccc1,[M+H]+,284656,284658,417.13912,93,60.0,COC(=O)[C@H](CCSC)NC(=O)c1c(-n2cccc2)n(-c2ccccc2F)nc1,7 +pos,val,2120,POS-C014425,COC(=O)[C@H](Cc1ccc(-n2c(=O)c3cc(N(C)C)ccc3n(C)c2=O)cc1)NC(=O)c1c(Cl)cccc1Cl,[M+H]+,397998,398000,569.1353,27,60.0,COC(=O)[C@H](Cc1ccc(-n2c(=O)c3c(ccc(N(C)C)c3)n(C)c2=O)cc1)NC(=O)c1c(Cl)cccc1Cl,7 +pos,val,2121,POS-C014444,COC(=O)[C@H](O)[C@@H](NC(=O)c1ccccc1)c1ccccc1,[M+H]+,467633,467635,300.12303,28,15.0,COC(=O)[C@H](O)[C@@H](NC(=O)c1ccccc1)c1ccccc1,4 +pos,val,2122,POS-C014445,COC(=O)[C@H](c1ccccc1Cl)N1CCC2SC(=O)C=C2C1,[M+H]+,516629,516631,338.06122,110,20.0,COC(=O)[C@H](c1ccccc1Cl)N1CCC2SC(=O)C=C2C1,4 +pos,val,2123,POS-C014461,COC(=O)[C@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@H]2CC[C@@H]1O,[M+H]+,321619,321621,355.20162,48,60.0,COC(=O)[C@H]1[C@H]2C[C@H]3c4c(CCN3C[C@H]2CC[C@@H]1O)c1ccccc1[nH]4,15 +pos,val,2124,POS-C014467,COC(=O)[C@]12CCCN1C[C@H](OCc1ccccc1)C2,[M+H]+,147221,147223,276.15942,73,20.0,COC(=O)[C@]12CCCN1C[C@H](OCc1ccccc1)C2,7 +pos,val,2125,POS-C014483,COC(=O)c1c(F)ccc(NC(=O)N2CCCC2)c1F,[M+H]+,41405,41407,285.10452,95,20.0,COC(=O)c1c(F)ccc(NC(=O)N2CCCC2)c1F,7 +pos,val,2126,POS-C014488,COC(=O)c1c(NC(=O)CN(C)C)c2ccccc2n1C,[M+H]+,103147,103149,290.14992,19,20.0,COC(=O)c1c(NC(=O)CN(C)C)c2ccccc2n1C,7 +pos,val,2127,POS-C014493,COC(=O)c1c(NC(=O)Cc2ccc3c(c2)OCO3)sc2c1CC(C)(C)NC2(C)C,[M+H]+,341014,341016,431.16352,5,15.0,COC(=O)c1c(NC(=O)Cc2ccc3c(c2)OCO3)sc2c1CC(C)(C)NC2(C)C,7 +pos,val,2128,POS-C014498,COC(=O)c1c(NC(=O)c2c(F)cccc2F)sc2c1CCN(C(C)=O)C2,[M+H]+,203422,203424,395.08716,18,30.0,COC(=O)c1c(NC(=O)c2c(F)cccc2F)sc2c1CCN(C(C)=O)C2,4 +pos,val,2129,POS-C014500,COC(=O)c1c(NC(=O)c2ccccc2C(=O)O)sc2c1CCC2,[M+H]+,163027,163029,346.07437,59,20.0,COC(=O)c1c(NC(=O)c2ccccc2C(=O)O)sc2c1CCC2,4 +pos,val,2130,POS-C014503,COC(=O)c1c(NC(=O)c2cccs2)sc2c1CCC(C)C2,[M+H]+,132716,132718,336.07226,16,20.0,COC(=O)c1c(NC(=O)c2cccs2)sc2c1CCC(C)C2,4 +pos,val,2131,POS-C014506,COC(=O)c1c(NC(=S)N2CCCC(C)C2)sc2c1CCC2,[M+H]+,520597,520599,339.11955,33,20.0,COC(=O)c1c(NC(=S)N2CCCC(C)C2)sc2c1CCC2,4 +pos,val,2132,POS-C014522,COC(=O)c1cc(-c2cc3c(cc2C(=O)O)OCO3)n2c1CCCC2,[M+H]+,208540,208542,344.11286,10,15.0,COC(=O)c1cc(-c2cc3c(cc2C(=O)O)OCO3)n2c1CCCC2,4 +pos,val,2133,POS-C014525,COC(=O)c1cc(Br)oc1CN1CCN(C(C)=O)CC1,[M+H]+,46366,46368,345.04444,45,60.0,COC(=O)c1c(CN2CCN(C(C)=O)CC2)oc(Br)c1,7 +pos,val,2134,POS-C014528,COC(=O)c1cc(C(C)C)sc1NC(=O)c1ccccc1I,[M+H]+,126879,126881,429.99684,32,20.0,COC(=O)c1cc(C(C)C)sc1NC(=O)c1ccccc1I,7 +pos,val,2135,POS-C014531,COC(=O)c1cc(C)nc(N2CCC(c3ccccc3)C2)n1,[M+H]+,175318,175320,298.155,91,45.0,COC(=O)c1nc(N2CCC(c3ccccc3)C2)nc(C)c1,7 +pos,val,2136,POS-C014539,COC(=O)c1cc(O)cc(O)c1Oc1c(Cl)c(C)c(Cl)c(OC)c1C(=O)O,[M+H]+,158606,158608,417.01385,31,15.0,COC(=O)c1c(Oc2c(Cl)c(C)c(Cl)c(OC)c2C(=O)O)c(O)cc(O)c1,1 +pos,val,2137,POS-C014540,COC(=O)c1cc(O)cc(OC)c1C(=O)c1c(O)cc(C)cc1OC,[M+H]+,212179,212181,347.11253,109,20.0,COC(=O)c1c(C(=O)c2c(O)cc(C)cc2OC)c(OC)cc(O)c1,4 +pos,val,2138,POS-C014547,COC(=O)c1cc(OC)c2c(c1-c1c(C(=O)OC)cc(OC)c3c1OCO3)OCO2,[M+H]+,537785,537787,419.09727,20,20.0,COC(=O)c1cc(OC)c2OCOc2c1-c1c2OCOc2c(OC)cc1C(=O)OC,4 +pos,val,2139,POS-C014570,COC(=O)c1ccc(C(=O)N(Cc2cnc3ccccn23)C2CC2)cc1,[M+H]+,280358,280360,350.14992,25,20.0,COC(=O)c1ccc(C(=O)N(Cc2cnc3ccccn23)C2CC2)cc1,6 +pos,val,2140,POS-C014575,COC(=O)c1ccc(C(=O)N2CCC(c3nnc(C)s3)CC2)cc1,[M+H]+,176203,176205,346.12199,16,30.0,COC(=O)c1ccc(C(=O)N2CCC(c3nnc(C)s3)CC2)cc1,7 +pos,val,2141,POS-C014582,COC(=O)c1ccc(C(=O)NCC(c2ccco2)n2cccn2)cc1,[M+H]+,207694,207696,340.12918,31,60.0,COC(=O)c1ccc(C(=O)NCC(c2ccco2)n2cccn2)cc1,4 +pos,val,2142,POS-C014590,COC(=O)c1ccc(C(=O)Nc2ccc3scnc3c2)cc1,[M+H]+,117585,117587,313.06414,13,30.0,COC(=O)c1ccc(C(=O)Nc2ccc3scnc3c2)cc1,7 +pos,val,2143,POS-C014597,COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2ccc3c(c2)OCCO3)c1,[M+H]+,244567,244569,372.10778,4,15.0,COC(=O)c1cc(NC(=O)c2cc3c(cc2)OCCO3)c(C(=O)OC)cc1,2 +pos,val,2144,POS-C014603,COC(=O)c1ccc(COc2ccc(-c3nnn(CC(=O)NC(C)(C)C)n3)cc2)cc1,[M+H]+,340148,340150,424.19793,34,60.0,COC(=O)c1ccc(COc2ccc(-c3nn(CC(=O)NC(C)(C)C)nn3)cc2)cc1,7 +pos,val,2145,POS-C014604,COC(=O)c1ccc(COc2cccc3c2CCN(Cc2ccc(Cl)cc2)C3=O)o1,[M+H]+,491640,491642,426.11028,25,60.0,COC(=O)c1ccc(COc2cccc3c2CCN(Cc2ccc(Cl)cc2)C3=O)o1,4 +pos,val,2146,POS-C014611,COC(=O)c1ccc(CSc2nc3c(c(=O)n2-c2cc(C)cc(C)c2)SCC3)o1,[M+H]+,308822,308824,429.09373,49,20.0,COC(=O)c1ccc(CSc2nc3c(c(=O)n2-c2cc(C)cc(C)c2)SCC3)o1,4 +pos,val,2147,POS-C014616,COC(=O)c1ccc(Cn2c(=O)n(Cc3ccc(OC)cc3)c(=O)c3ncccc32)cc1,[M+H]+,363132,363134,432.1554,11,20.0,COC(=O)c1ccc(Cn2c(=O)n(Cc3ccc(OC)cc3)c(=O)c3ncccc32)cc1,7 +pos,val,2148,POS-C014622,COC(=O)c1ccc(N2C(=O)CC(N3CCSCC3)C2=O)cc1,[M+H]+,135242,135244,335.106,22,20.0,COC(=O)c1ccc(N2C(=O)CC(N3CCSCC3)C2=O)cc1,7 +pos,val,2149,POS-C014625,COC(=O)c1ccc(N2CCN(C(C)=O)CC2)c(NC(=O)c2ccc(-c3cccc(Cl)c3)o2)c1,[M+H]+,375335,375337,482.14772,140,20.0,COC(=O)c1cc(NC(=O)c2ccc(-c3cc(Cl)ccc3)o2)c(N2CCN(C(C)=O)CC2)cc1,4 +pos,val,2150,POS-C014626,COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)c2cccc(OC)c2)c1,[M+H]+,320103,320105,384.19178,36,20.0,COC(=O)c1cc(NC(=O)c2cc(OC)ccc2)c(N2CCN(C)CC2)cc1,7 +pos,val,2151,POS-C014633,COC(=O)c1ccc(NC(=O)CNC(=O)C2CCCCC2)c(C)c1,[M+H]+,231340,231342,333.18088,25,20.0,COC(=O)c1ccc(NC(=O)CNC(=O)C2CCCCC2)c(C)c1,9 +pos,val,2152,POS-C014639,COC(=O)c1ccc(NC(=O)c2ccnc(OCC3CCOCC3)c2)cc1,[M+H]+,483497,483499,371.16015,35,20.0,COC(=O)c1ccc(NC(=O)c2ccnc(OCC3CCOCC3)c2)cc1,4 +pos,val,2153,POS-C014649,COC(=O)c1ccc(OCC(O)CN2CC(C)OC(C)C2)cc1,[M+H]+,195292,195294,324.18055,52,20.0,COC(=O)c1ccc(OCC(O)CN2CC(C)OC(C)C2)cc1,15 +pos,val,2154,POS-C014652,COC(=O)c1ccc(Oc2cn[nH]c2-c2ccc(OCc3ccccc3)cc2O)cc1,[M+H]+,362381,362383,417.1445,73,20.0,COC(=O)c1ccc(Oc2c(-c3c(O)cc(OCc4ccccc4)cc3)[nH]nc2)cc1,7 +pos,val,2155,POS-C014656,COC(=O)c1ccc(S(=O)(=O)N2CC(n3ccnn3)C2)cc1,[M+H]+,507472,507474,323.08085,100,20.0,COC(=O)c1ccc(S(=O)(=O)N2CC(n3ccnn3)C2)cc1,9 +pos,val,2156,POS-C014666,COC(=O)c1ccc2[nH]c3c(c2c1)CCN(C(=O)Cc1ccccc1)C3,[M+H]+,308622,308624,349.15467,37,30.0,COC(=O)c1ccc2[nH]c3c(c2c1)CCN(C(=O)Cc1ccccc1)C3,4 +pos,val,2157,POS-C014670,COC(=O)c1ccc2c(=O)n(-c3ccccc3)c(N3CCSCC3)nc2c1,[M+H]+,280381,280383,382.12199,24,45.0,COC(=O)c1ccc2c(=O)n(-c3ccccc3)c(N3CCSCC3)nc2c1,7 +pos,val,2158,POS-C014671,COC(=O)c1ccc2c(=O)n(CCc3ccccc3)c(N3CCC(C(N)=O)CC3)nc2c1,[M+H]+,367465,367467,435.20268,23,60.0,COC(=O)c1ccc2c(=O)n(CCc3ccccc3)c(N3CCC(C(N)=O)CC3)nc2c1,7 +pos,val,2159,POS-C014672,COC(=O)c1ccc2c(=O)n(Cc3ccc(OC)cc3)c(N3CCOCC3)nc2c1,[M+H]+,490166,490168,410.17105,26,20.0,COC(=O)c1ccc2c(=O)n(Cc3ccc(OC)cc3)c(N3CCOCC3)nc2c1,4 +pos,val,2160,POS-C014676,COC(=O)c1ccc2c(c1)CCC(NC(=O)C(C)O)C(=O)N2,[M+H]+,99691,99693,307.12885,110,20.0,COC(=O)c1cc2c(cc1)NC(=O)C(NC(=O)C(C)O)CC2,4 +pos,val,2161,POS-C014682,COC(=O)c1ccc2nc(NC(=O)c3cc4ccccc4o3)sc2c1,[M+H]+,198445,198447,353.05905,11,20.0,COC(=O)c1ccc2nc(NC(=O)c3cc4ccccc4o3)sc2c1,4 +pos,val,2162,POS-C014683,COC(=O)c1ccc2ncc(I)n2c1,[M+H]+,444723,444725,302.9625,14,15.0,COC(=O)c1ccc2ncc(I)n2c1,15 +pos,val,2163,POS-C014685,COC(=O)c1cccc(-n2ccn3c(=O)n(Cc4c(F)cccc4Cl)nc3c2=O)c1C,[M+H]+,303276,303278,443.09169,5,20.0,COC(=O)c1cccc(-n2ccn3c(=O)n(Cc4c(F)cccc4Cl)nc3c2=O)c1C,7 +pos,val,2164,POS-C014690,COC(=O)c1cccc(C(=O)Nc2ccc(C)c(Cl)c2)n1,[M+H]+,456124,456126,305.06875,8,30.0,COC(=O)c1cccc(C(=O)Nc2ccc(C)c(Cl)c2)n1,7 +pos,val,2165,POS-C014693,COC(=O)c1cccc(CNC(=O)CSc2nnc(N)s2)c1,[M+H]+,42425,42427,339.05801,9,30.0,COC(=O)c1cccc(CNC(=O)CSc2nnc(N)s2)c1,15 +pos,val,2166,POS-C014694,COC(=O)c1cccc(N(C)CC2CCCC2O)n1,[M+H]+,511087,511089,265.15467,37,20.0,COC(=O)c1nc(N(C)CC2CCCC2O)ccc1,7 +pos,val,2167,POS-C014703,COC(=O)c1cccc2sc(C(=O)N3CC(=O)NC(C)C3)cc12,[M+H]+,127655,127657,333.09035,11,15.0,COC(=O)c1c2cc(C(=O)N3CC(=O)NC(C)C3)sc2ccc1,4 +pos,val,2168,POS-C014704,COC(=O)c1ccccc1-c1c2ccc(=N)cc-2oc2cc(N)ccc12,[M+H]+,303685,303687,345.12337,13,75.0,COC(=O)c1ccccc1-c1c2ccc(=N)cc-2oc2c1ccc(N)c2,5 +pos,val,2169,POS-C014705,COC(=O)c1ccccc1C(=O)N1CCC(Oc2ccc(N(C)C)nn2)C1,[M+H]+,260494,260496,371.17138,26,60.0,COC(=O)c1ccccc1C(=O)N1CCC(Oc2ccc(N(C)C)nn2)C1,7 +pos,val,2170,POS-C014706,COC(=O)c1ccccc1C(=O)N1CCC(Oc2cccnc2)CC1,[M+H]+,253135,253137,341.14958,28,60.0,COC(=O)c1ccccc1C(=O)N1CCC(Oc2cccnc2)CC1,7 +pos,val,2171,POS-C014709,COC(=O)c1ccccc1C(=O)N1CCCC(Cc2nc(-c3ccccc3C)no2)C1,[M+H]+,493899,493901,420.19178,25,30.0,COC(=O)c1ccccc1C(=O)N1CCCC(Cc2nc(-c3ccccc3C)no2)C1,7 +pos,val,2172,POS-C014717,COC(=O)c1ccccc1NC(=O)C(Cc1ccccc1)NS(=O)(=O)c1ccc(C)cc1,[M+H]+,365582,365584,453.14787,150,20.0,COC(=O)c1ccccc1NC(=O)C(Cc1ccccc1)NS(=O)(=O)c1ccc(C)cc1,4 +pos,val,2173,POS-C014719,COC(=O)c1ccccc1NC(=O)C1COc2ccccc2C1,[M+H]+,208320,208322,312.12303,12,20.0,COC(=O)c1ccccc1NC(=O)C1COc2ccccc2C1,4 +pos,val,2174,POS-C014747,COC(=O)c1cccnc1COc1ccc(Cl)cc1C(N)=O,[M+H]+,512304,512306,321.06366,24,30.0,COC(=O)c1c(COc2c(C(N)=O)cc(Cl)cc2)nccc1,7 +pos,val,2175,POS-C014748,COC(=O)c1ccnc(C(=O)N2CC(C)(C)O[C@@]3(C[C@@H]4CC[C@H]3C4)C2)c1,[M+H]+,296664,296666,359.19653,150,60.0,COC(=O)c1cc(C(=O)N2CC(C)(C)O[C@@]3(C[C@@H]4CC[C@H]3C4)C2)ncc1,7 +pos,val,2176,POS-C014761,COC(=O)c1cnc2n[nH]c(I)c2c1,[M+H]+,437354,437356,303.95775,58,20.0,COC(=O)c1cc2c(I)[nH]nc2nc1,9 +pos,val,2177,POS-C014762,COC(=O)c1cnc2nc(C)ccc2c1NCc1ccccc1,[M+H]+,207067,207069,308.13935,21,60.0,COC(=O)c1cnc2nc(C)ccc2c1NCc1ccccc1,7 +pos,val,2178,POS-C014773,COC(=O)c1csc(S(=O)(=O)N2CCN(C(C)C(=O)NC(N)=O)CC2)c1,[M+H]+,76023,76025,405.0897,10,15.0,COC(=O)c1csc(S(=O)(=O)N2CCN(C(C)C(=O)NC(N)=O)CC2)c1,4 +pos,val,2179,POS-C014781,COC(=O)c1nc(NC(=O)Cn2cnnn2)sc1Cc1ccccc1,[M+H]+,88672,88674,359.09208,27,20.0,COC(=O)c1c(Cc2ccccc2)sc(NC(=O)Cn2cnnn2)n1,4 +pos,val,2180,POS-C014818,COC(C(=O)N/N=C/c1ccc(C)c(C)c1C)c1ccccc1,[M+H]+,259022,259024,311.1754,38,20.0,COC(C(=O)N/N=C/c1ccc(C)c(C)c1C)c1ccccc1,4 +pos,val,2181,POS-C014821,COC(C(=O)Nc1[nH]nc2c1c(-c1ccccc1)nn2C)c1cnn(C)c1,[M+H]+,215242,215244,366.1673,150,20.0,COC(C(=O)Nc1c2c(-c3ccccc3)nn(C)c2n[nH]1)c1cn(C)nc1,4 +pos,val,2182,POS-C014834,COC(C)(C)c1nsc(NCc2nc(C)cc(=O)[nH]2)n1,[M+H]+,30647,30649,296.11757,23,15.0,COC(C)(C)c1nsc(NCc2nc(C)cc(=O)[nH]2)n1,4 +pos,val,2183,POS-C014836,COC(C)(CNC(=O)CN1C(=O)CCC1=O)c1cccc(Cl)c1,[M+H]+,136840,136842,339.11061,25,60.0,COC(C)(CNC(=O)CN1C(=O)CCC1=O)c1cccc(Cl)c1,4 +pos,val,2184,POS-C014839,COC(C)(CNC(=O)Nc1ccc(C)c(C)c1)c1cccc(Cl)c1,[M+H]+,261258,261260,347.15208,31,20.0,COC(C)(CNC(=O)Nc1ccc(C)c(C)c1)c1cccc(Cl)c1,4 +pos,val,2185,POS-C014840,COC(C)(CNc1nc2cnccc2s1)c1ccccc1F,[M+H]+,126690,126692,318.10709,16,45.0,COC(C)(CNc1nc2cnccc2s1)c1ccccc1F,6 +pos,val,2186,POS-C014844,COC(C)(CNc1ncnc2ncccc12)c1ccccc1F,[M+H]+,467537,467539,313.14592,27,60.0,COC(C)(CNc1ncnc2ncccc12)c1ccccc1F,7 +pos,val,2187,POS-C014854,COC(C)c1nc(C)c(C(=O)O)s1,[M+H]+,501588,501590,202.05324,30,15.0,COC(C)c1nc(C)c(C(=O)O)s1,7 +pos,val,2188,POS-C014856,COC(C)c1ncc(C(=O)O)s1,[M+H]+,434657,434659,188.03759,20,20.0,COC(C)c1ncc(C(=O)O)s1,7 +pos,val,2189,POS-C014861,COC(CCSC)CNC(=O)c1ccc(Br)o1,[M+H]+,17085,17087,322.0107,18,60.0,COC(CCSC)CNC(=O)c1ccc(Br)o1,4 +pos,val,2190,POS-C014876,COC(CNC(=O)Nc1ccccc1Cl)c1ccsc1,[M+H]+,62994,62996,311.06155,42,20.0,COC(CNC(=O)Nc1ccccc1Cl)c1ccsc1,4 +pos,val,2191,POS-C014877,COC(CNC(=O)Nc1cccs1)c1ccccc1Cl,[M+H]+,63002,63004,311.06155,27,20.0,COC(CNC(=O)Nc1cccs1)c1ccccc1Cl,4 +pos,val,2192,POS-C014885,COC(CNc1ncnc2ccc(Cl)cc12)c1ccco1,[M+H]+,512705,512707,304.08473,82,60.0,COC(CNc1ncnc2ccc(Cl)cc12)c1ccco1,4 +pos,val,2193,POS-C014892,COC1(C(=O)NC2CCN(C(=O)c3cn[nH]n3)C(C)C2)CCCOC1,[M+H]+,153860,153862,352.19793,64,30.0,COC1(C(=O)NC2CCN(C(=O)c3n[nH]nc3)C(C)C2)CCCOC1,4 +pos,val,2194,POS-C014901,COC1(C)CCCN(C(=O)Nc2ccnnc2C)C1,[M+H]+,51477,51479,265.1659,9,30.0,COC1(C)CCCN(C(=O)Nc2c(C)nncc2)C1,7 +pos,val,2195,POS-C014903,COC1(C)CN(C(=O)Cn2nnc(-c3ccc(Cl)cc3)n2)C1,[M+H]+,454305,454307,322.10653,53,20.0,COC1(C)CN(C(=O)Cn2nnc(-c3ccc(Cl)cc3)n2)C1,4 +pos,val,2196,POS-C014912,COC1(CNC(=O)CCC(F)(F)F)CCN(S(C)(=O)=O)CC1,[M+H]+,32946,32948,347.12469,30,20.0,COC1(CNC(=O)CCC(F)(F)F)CCN(S(C)(=O)=O)CC1,4 +pos,val,2197,POS-C014923,COC1(CNC(=O)c2ccc(Br)o2)CCN(S(C)(=O)=O)CC1,[M+H]+,49780,49782,395.02708,46,20.0,COC1(CNC(=O)c2ccc(Br)o2)CCN(S(C)(=O)=O)CC1,4 +pos,val,2198,POS-C014927,COC1(CNC(=O)c2cnc3cccnn23)CCC1,[M+H]+,45871,45873,261.1346,67,20.0,COC1(CNC(=O)c2cnc3cccnn23)CCC1,7 +pos,val,2199,POS-C014930,COC1(CO)CCN(C(=O)Nc2cccc(F)c2Cl)CC1,[M+H]+,70784,70786,317.10627,73,20.0,COC1(CO)CCN(C(=O)Nc2c(Cl)c(F)ccc2)CC1,4 +pos,val,2200,POS-C014933,COC1(c2ccc(C(=O)O)cn2)CCOCC1,[M+H]+,450274,450276,238.10738,41,15.0,COC1(c2ncc(C(=O)O)cc2)CCOCC1,7 +pos,val,2201,POS-C014935,COC1(c2nccn2C)CN(S(=O)(=O)c2cccc(Cl)c2)C1,[M+H]+,65278,65280,342.06737,60,20.0,COC1(c2nccn2C)CN(S(=O)(=O)c2cc(Cl)ccc2)C1,7 +pos,val,2202,POS-C014938,COC1=C(C)C(=O)c2c(cc(O)c3c2OC(C)C3(C)CCC=C(C)C)C1=O,[M+H]+,341683,341685,371.1853,34,30.0,COC1=C(C)C(=O)c2c3OC(C)C(C)(CCC=C(C)C)c3c(O)cc2C1=O,7 +pos,val,2203,POS-C014967,COC1C=C(COC(=O)c2ccccc2)C(O)C(OC(=O)c2ccccc2)C1O,[M+H]+,490009,490011,399.14383,17,60.0,COC1C=C(COC(=O)c2ccccc2)C(O)C(OC(=O)c2ccccc2)C1O,4 +pos,val,2204,POS-C014968,COC1C=CC23c4cc5c(cc4COC2(O)CN(C)C3C1)OCO5,[M+H]+,223147,223149,332.14925,57,20.0,COC1C=CC23c4cc5c(cc4COC2(O)CN(C)C3C1)OCO5,7 +pos,val,2205,POS-C014986,COC1CCC2OCCN(C(=O)CCc3nc(-c4cccs4)no3)C2C1,[M+H]+,228650,228652,378.1482,35,30.0,COC1CCC2OCCN(C(=O)CCc3nc(-c4cccs4)no3)C2C1,4 +pos,val,2206,POS-C014987,COC1CCCC(NC(=O)CCn2cc[nH]c(=O)c2=O)C1,[M+H]+,77047,77049,296.16048,51,20.0,COC1CCCC(NC(=O)CCn2cc[nH]c(=O)c2=O)C1,4 +pos,val,2207,POS-C014998,COC1CCCN(C(=O)Nc2ccncc2-c2ccccc2)C1,[M+H]+,530414,530416,312.17065,150,20.0,COC1CCCN(C(=O)Nc2c(-c3ccccc3)cncc2)C1,7 +pos,val,2208,POS-C014999,COC1CCCN(C(=O)Nc2nccs2)CC1,[M+H]+,17945,17947,256.11142,51,60.0,COC1CCCN(C(=O)Nc2nccs2)CC1,4 +pos,val,2209,POS-C015007,COC1CCN(C(=O)c2ccc(C(=O)O)cc2Cl)CC1,[M+H]+,65608,65610,298.08406,34,30.0,COC1CCN(C(=O)c2c(Cl)cc(C(=O)O)cc2)CC1,4 +pos,val,2210,POS-C015010,COC1CCN(C2CCN(C(=O)Cc3cccc(C)c3)CC2)CC1,[M+H]+,300857,300859,331.238,22,20.0,COC1CCN(C2CCN(C(=O)Cc3cccc(C)c3)CC2)CC1,7 +pos,val,2211,POS-C015026,COCC(=O)N1CCC(Oc2ccccc2Cl)CC1,[M+H]+,70991,70993,284.1048,36,30.0,COCC(=O)N1CCC(Oc2ccccc2Cl)CC1,7 +pos,val,2212,POS-C015027,COCC(=O)N1CCCCC1c1nc(-c2cccnc2)no1,[M+H]+,100713,100715,303.14517,18,20.0,COCC(=O)N1CCCCC1c1nc(-c2cccnc2)no1,7 +pos,val,2213,POS-C015039,COCC(=O)N1CCN(C(=O)c2cnc3c(cnn3C(C)C)c2)CC1,[M+H]+,191390,191392,346.18737,25,30.0,COCC(=O)N1CCN(C(=O)c2cnc3c(c2)cnn3C(C)C)CC1,4 +pos,val,2214,POS-C015042,COCC(=O)N1CCN(c2cc(-n3cccc3)nc(C)n2)CC1,[M+H]+,146602,146604,316.1768,150,20.0,COCC(=O)N1CCN(c2cc(-n3cccc3)nc(C)n2)CC1,7 +pos,val,2215,POS-C015043,COCC(=O)N1CCc2c(NS(=O)(=O)c3cc(F)ccc3Cl)cccc21,[M+H]+,163270,163272,399.05761,25,30.0,COCC(=O)N1CCc2c(NS(=O)(=O)c3c(Cl)ccc(F)c3)cccc21,4 +pos,val,2216,POS-C015048,COCC(=O)NCCCN1C(=O)NC2(CCCC2)C1=O,[M+H]+,52109,52111,284.16048,41,20.0,COCC(=O)NCCCN1C(=O)NC2(CCCC2)C1=O,4 +pos,val,2217,POS-C015050,COCC(=O)NCCc1c(C)[nH]c2ccc(O)cc12,[M+H]+,71667,71669,263.13902,31,20.0,COCC(=O)NCCc1c(C)[nH]c2c1cc(O)cc2,4 +pos,val,2218,POS-C015051,COCC(=O)NCc1cn(-c2cccc(OC)c2)nn1,[M+H]+,46039,46041,277.12952,32,20.0,COCC(=O)NCc1cn(-c2cc(OC)ccc2)nn1,7 +pos,val,2219,POS-C015055,COCC(=O)Nc1ccc(-c2cn3nc(OC)ccc3n2)cc1,[M+H]+,128299,128301,313.12952,69,20.0,COCC(=O)Nc1ccc(-c2cn3nc(OC)ccc3n2)cc1,4 +pos,val,2220,POS-C015060,COCC(=O)O[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2[C@@H]1C(C)C,[M+H]+,403952,403954,496.297,22,60.0,COCC(=O)O[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2c(ccc(F)c2)[C@@H]1C(C)C,15 +pos,val,2221,POS-C015063,COCC(C)(C)NC(=O)c1ccc(C(=O)O)cc1,[M+H]+,47777,47779,252.12303,67,20.0,COCC(C)(C)NC(=O)c1ccc(C(=O)O)cc1,4 +pos,val,2222,POS-C015064,COCC(C)(CC(=O)O)NC(=O)c1cc(C)on1,[M+H]+,17529,17531,257.1132,42,15.0,COCC(C)(CC(=O)O)NC(=O)c1noc(C)c1,4 +pos,val,2223,POS-C015067,COCC(C)(CC(=O)O)NC(=O)c1cccc2c1ccn2C,[M+H]+,142822,142824,305.14958,95,20.0,COCC(C)(CC(=O)O)NC(=O)c1c2ccn(C)c2ccc1,4 +pos,val,2224,POS-C015070,COCC(C)CS(=O)(=O)N1CCC[C@H]1CCc1ccccn1,[M+H]+,154109,154111,327.17369,102,20.0,COCC(C)CS(=O)(=O)N1CCC[C@H]1CCc1ccccn1,4 +pos,val,2225,POS-C015074,COCC(C)NC(=O)c1c(-c2ccccc2Cl)noc1C,[M+H]+,513605,513607,309.10005,14,20.0,COCC(C)NC(=O)c1c(-c2ccccc2Cl)noc1C,4 +pos,val,2226,POS-C015077,COCC(C)Oc1ccc(Cl)cc1S(=O)(=O)NC(=O)c1ccnc(C)c1,[M+H]+,174098,174100,399.0776,15,60.0,COCC(C)Oc1c(S(=O)(=O)NC(=O)c2cc(C)ncc2)cc(Cl)cc1,7 +pos,val,2227,POS-C015091,COCC(OC)C(=O)N1CCC(CSc2nc(C)cs2)CC1,[M+H]+,113597,113599,345.13011,35,60.0,COCC(OC)C(=O)N1CCC(CSc2nc(C)cs2)CC1,7 +pos,val,2228,POS-C015123,COCC1(O)CCN(C(=O)c2cc(C3CC3)nc3ccccc23)CC1,[M+H]+,483778,483780,341.18597,150,20.0,COCC1(O)CCN(C(=O)c2cc(C3CC3)nc3ccccc23)CC1,5 +pos,val,2229,POS-C015125,COCC1(O)CCN(C(=O)c2ccccc2-c2nc(C)no2)CC1,[M+H]+,183895,183897,332.16048,15,60.0,COCC1(O)CCN(C(=O)c2ccccc2-c2nc(C)no2)CC1,7 +pos,val,2230,POS-C015126,COCC1(O)CCN(C(=O)c2ccn(C3CCCC3)n2)CC1,[M+H]+,464896,464898,308.19687,10,30.0,COCC1(O)CCN(C(=O)c2nn(C3CCCC3)cc2)CC1,7 +pos,val,2231,POS-C015129,COCC1(O)CCN(C(=O)c2sc(C)nc2CC(C)C)CC1,[M+H]+,154104,154106,327.17369,75,60.0,COCC1(O)CCN(C(=O)c2c(CC(C)C)nc(C)s2)CC1,6 +pos,val,2232,POS-C015147,COCC1OC(n2cnc3c(=O)nc[nH]c32)C(O)C1O,[M+H]+,448137,448139,283.1037,17,15.0,COCC1OC(n2cnc3c2[nH]cnc3=O)C(O)C1O,4 +pos,val,2233,POS-C015160,COCCCC/C(=N\OCCN)c1ccc(C(F)(F)F)cc1,[M+H]+,107835,107837,319.16279,150,20.0,COCCCC/C(=N\OCCN)c1ccc(C(F)(F)F)cc1,20 +pos,val,2234,POS-C015169,COCCCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C)cc1,[M+H]+,321709,321711,355.20162,24,20.0,COCCCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C)cc1,4 +pos,val,2235,POS-C015186,COCCCNc1c(-c2cccc(C)c2)nc2sc(C(=O)N(C)C)c(C)n12,[M+H]+,296865,296867,387.18492,7,20.0,COCCCNc1c(-c2cccc(C)c2)nc2sc(C(=O)N(C)C)c(C)n12,2 +pos,val,2236,POS-C015192,COCCCOc1ccnc(CSc2nc3ccccc3[nH]2)c1C,[M+H]+,220850,220852,344.14272,146,60.0,COCCCOc1c(C)c(CSc2nc3ccccc3[nH]2)ncc1,7 +pos,val,2237,POS-C015196,COCCCn1c(-c2ccc(Br)cc2)nc2oc3ccccc3c(=O)c2c1=O,[M+H]+,541228,541230,441.04444,18,45.0,COCCCn1c(-c2ccc(Br)cc2)nc2oc3ccccc3c(=O)c2c1=O,4 +pos,val,2238,POS-C015200,COCCCn1c(C)cc(C)c(C(=O)NCCc2c[nH]c3ccccc23)c1=O,[M+H]+,342074,342076,382.21252,79,60.0,COCCCn1c(C)cc(C)c(C(=O)NCCc2c[nH]c3ccccc23)c1=O,7 +pos,val,2239,POS-C015205,COCCN(C(=O)c1cc(OC)c(OC)c(OC)c1)c1nc(-c2ccccc2)cs1,[M+H]+,490359,490361,429.14787,3,20.0,COCCN(C(=O)c1cc(OC)c(OC)c(OC)c1)c1nc(-c2ccccc2)cs1,5 +pos,val,2240,POS-C015210,COCCN(CC(=O)N(C)C)C(=O)c1nc(-c2cccc(C(F)(F)F)c2)oc1C,[M+H]+,258243,258245,414.16352,5,15.0,COCCN(CC(=O)N(C)C)C(=O)c1c(C)oc(-c2cc(C(F)(F)F)ccc2)n1,7 +pos,val,2241,POS-C015211,COCCN(CC1(C)CCOCC1)C(=O)C(C)Oc1ccccc1,[M+H]+,272220,272222,336.21693,111,20.0,COCCN(CC1(C)CCOCC1)C(=O)C(C)Oc1ccccc1,7 +pos,val,2242,POS-C015224,COCCN1C(=O)CCc2cc(NC(=O)C3CCCC3)ccc21,[M+H]+,230847,230849,317.18597,18,20.0,COCCN1C(=O)CCc2cc(NC(=O)C3CCCC3)ccc21,7 +pos,val,2243,POS-C015234,COCCN1CC(C(=O)NCc2cc(OC)ccc2OC)CC1=O,[M+H]+,193032,193034,337.1758,82,20.0,COCCN1CC(C(=O)NCc2c(OC)ccc(OC)c2)CC1=O,7 +pos,val,2244,POS-C015239,COCCN1CCC(COc2cccc(C(F)(F)F)n2)CC1,[M+H]+,107860,107862,319.16279,13,20.0,COCCN1CCC(COc2cccc(C(F)(F)F)n2)CC1,7 +pos,val,2245,POS-C015243,COCCN1CCC(N2CCCN(C(=O)c3ccc4c(c3)OCO4)CC2)C1=O,[M+H]+,298054,298056,390.20235,13,20.0,COCCN1CCC(N2CCCN(C(=O)c3ccc4c(c3)OCO4)CC2)C1=O,4 +pos,val,2246,POS-C015251,COCCN1CCC(NC(=O)c2ccc(OC)cc2OC)CC1,[M+H]+,195678,195680,323.19653,7,20.0,COCCN1CCC(NC(=O)c2ccc(OC)cc2OC)CC1,7 +pos,val,2247,POS-C015256,COCCN1CCC(Nc2nc3cccc(F)c3s2)CC1,[M+H]+,105608,105610,310.13839,5,20.0,COCCN1CCC(Nc2nc3c(s2)c(F)ccc3)CC1,7 +pos,val,2248,POS-C015265,COCCN1CN(C(=O)Nc2nnc(C(C)(C)C)s2)CC1=O,[M+H]+,52356,52358,328.14379,64,60.0,COCCN1CN(C(=O)Nc2nnc(C(C)(C)C)s2)CC1=O,7 +pos,val,2249,POS-C015271,COCCNC(=O)CCc1nc(-c2ccc(OC)cc2)no1,[M+H]+,103356,103358,306.14483,25,20.0,COCCNC(=O)CCc1nc(-c2ccc(OC)cc2)no1,4 +pos,val,2250,POS-C015275,COCCNC(=O)CSc1nnc2n1CCN2c1ccc(F)cc1,[M+H]+,98929,98931,352.1238,11,20.0,COCCNC(=O)CSc1nnc2n1CCN2c1ccc(F)cc1,7 +pos,val,2251,POS-C015277,COCCNC(=O)Cc1c(OC)ccc2cc(Br)ccc12,[M+H]+,133138,133140,352.05428,15,20.0,COCCNC(=O)Cc1c2ccc(Br)cc2ccc1OC,4 +pos,val,2252,POS-C015283,COCCNC(=O)N1CCC(c2nnc(C(F)(F)F)o2)CC1,[M+H]+,30220,30222,323.13255,67,60.0,COCCNC(=O)N1CCC(c2nnc(C(F)(F)F)o2)CC1,7 +pos,val,2253,POS-C015284,COCCNC(=O)NCC1(c2ccc(OC)cc2)CCCC1,[M+H]+,526707,526709,307.20162,15,20.0,COCCNC(=O)NCC1(c2ccc(OC)cc2)CCCC1,7 +pos,val,2254,POS-C015286,COCCNC(=O)NCC1CCN(C(=O)c2ccoc2)CC1,[M+H]+,112573,112575,310.17613,17,60.0,COCCNC(=O)NCC1CCN(C(=O)c2ccoc2)CC1,4 +pos,val,2255,POS-C015287,COCCNC(=O)NCCc1ccc(-c2cccs2)s1,[M+H]+,71534,71536,311.08825,35,60.0,COCCNC(=O)NCCc1ccc(-c2cccs2)s1,4 +pos,val,2256,POS-C015294,COCCNC(=O)c1cccc(NC(=O)Cc2ccccc2)c1,[M+H]+,217506,217508,313.15467,150,20.0,COCCNC(=O)c1cccc(NC(=O)Cc2ccccc2)c1,7 +pos,val,2257,POS-C015295,COCCNC(=O)c1cccc(OCCOc2ccccc2)c1,[M+H]+,222957,222959,316.15433,13,20.0,COCCNC(=O)c1cccc(OCCOc2ccccc2)c1,7 +pos,val,2258,POS-C015301,COCCNCc1ccc(-c2cc3nccc(Oc4ccc(NC(=O)C5(C(=O)Nc6ccc(F)cc6)CC5)cc4F)c3s2)nc1,[M+H]+,412295,412297,630.19811,63,20.0,COCCNCc1cnc(-c2cc3nccc(Oc4c(F)cc(NC(=O)C5(C(=O)Nc6ccc(F)cc6)CC5)cc4)c3s2)cc1,12 +pos,val,2259,POS-C015304,COCCNS(=O)(=O)c1cccc2cnccc12,[M+H]+,26717,26719,267.07979,127,20.0,COCCNS(=O)(=O)c1c2ccncc2ccc1,9 +pos,val,2260,POS-C015308,COCCNc1nc(Nc2ccc(OC)cc2)c2nccnc2n1,[M+H]+,136132,136134,327.1564,150,20.0,COCCNc1nc2nccnc2c(Nc2ccc(OC)cc2)n1,7 +pos,val,2261,POS-C015323,COCCOCCc1c(C)c2cc(OC)c(O)c(C=O)c2oc1=O,[M+H]+,181915,181917,337.12818,18,20.0,COCCOCCc1c(C)c2cc(OC)c(O)c(C=O)c2oc1=O,4 +pos,val,2262,POS-C015328,COCCOc1cc(C(=O)NCc2c[nH]c3ccccc23)ccn1,[M+H]+,213799,213801,326.14992,14,30.0,COCCOc1cc(C(=O)NCc2c[nH]c3ccccc23)ccn1,7 +pos,val,2263,POS-C015329,COCCOc1cc(C(=O)NCc2nnnn2-c2ccc(C)cc2)ccn1,[M+H]+,219768,219770,369.16697,12,20.0,COCCOc1nccc(C(=O)NCc2nnnn2-c2ccc(C)cc2)c1,7 +pos,val,2264,POS-C015332,COCCOc1cc(CNC(=O)C2CCc3nc[nH]c3C2)ccn1,[M+H]+,188642,188644,331.17647,11,45.0,COCCOc1cc(CNC(=O)C2CCc3nc[nH]c3C2)ccn1,4 +pos,val,2265,POS-C015334,COCCOc1cc(F)c2c(Nc3ccc(NC(=O)OC(C)(C)C)cc3)ncnc2c1,[M+H]+,339237,339239,429.19326,34,20.0,COCCOc1cc2ncnc(Nc3ccc(NC(=O)OC(C)(C)C)cc3)c2c(F)c1,7 +pos,val,2266,POS-C015335,COCCOc1cc2nccc(Nc3n[nH]c(C)c3C)c2cc1S(=O)(=O)C(C)(C)C,[M+H]+,488622,488624,433.1904,15,30.0,COCCOc1cc2nccc(Nc3n[nH]c(C)c3C)c2cc1S(=O)(=O)C(C)(C)C,7 +pos,val,2267,POS-C015343,COCCOc1ccc(Cl)cc1S(=O)(=O)NC(=O)Cn1cncn1,[M+H]+,43006,43008,375.05244,44,60.0,COCCOc1c(S(=O)(=O)NC(=O)Cn2cncn2)cc(Cl)cc1,7 +pos,val,2268,POS-C015349,COCCOc1ccccc1C(=O)Nc1cccc2ccccc12,[M+H]+,280966,280968,322.14377,23,20.0,COCCOc1ccccc1C(=O)Nc1cccc2ccccc12,7 +pos,val,2269,POS-C015356,COCCS(=O)(=O)NC(=O)C(C)n1ccc(C(F)(F)F)n1,[M+H]+,447056,447058,330.07299,8,20.0,COCCS(=O)(=O)NC(=O)C(C)n1ccc(C(F)(F)F)n1,4 +pos,val,2270,POS-C015357,COCCS(=O)(=O)NCc1nc2c(F)c(F)ccc2[nH]1,[M+H]+,14232,14234,306.07184,13,20.0,COCCS(=O)(=O)NCc1nc2c(ccc(F)c2F)[nH]1,7 +pos,val,2271,POS-C015363,COCCc1nc(CNc2ccc(Cl)cc2C(N)=O)no1,[M+H]+,451622,451624,311.09054,129,20.0,COCCc1nc(CNc2c(C(N)=O)cc(Cl)cc2)no1,4 +pos,val,2272,POS-C015370,COCCn1c(-c2ccnn2C)nnc1N1CCN2CCOCC2C1,[M+H]+,521299,521301,348.21425,3,60.0,COCCn1c(-c2ccnn2C)nnc1N1CCN2CCOCC2C1,6 +pos,val,2273,POS-C015389,COCCn1c(N[C@@H](CO)c2ccc(OC)c(OC)c2)nc2c1c(=O)n(C)c(=O)n2C,[M+H]+,298310,298312,434.20341,17,20.0,COCCn1c(N[C@@H](CO)c2cc(OC)c(OC)cc2)nc2c1c(=O)n(C)c(=O)n2C,4 +pos,val,2274,POS-C015406,COCCn1cc(CC(=O)NCCc2c[nH]c3ccc(F)cc23)c2ccccc21,[M+H]+,353310,353312,394.19253,30,60.0,COCCn1cc(CC(=O)NCCc2c[nH]c3c2cc(F)cc3)c2ccccc21,4 +pos,val,2275,POS-C015413,COCCn1cc(NC(=O)NCc2ccccn2)c2ccccc21,[M+H]+,218749,218751,325.1659,107,20.0,COCCn1cc(NC(=O)NCc2ccccn2)c2ccccc21,7 +pos,val,2276,POS-C015414,COCCn1cc(NS(=O)(=O)c2cnc3c(c2)c(C)nn3C)cn1,[M+H]+,72702,72704,351.12338,67,20.0,COCCn1cc(NS(=O)(=O)c2cc3c(nc2)n(C)nc3C)cn1,4 +pos,val,2277,POS-C015422,COCCn1ccc(NC(=O)N2CCNC(=O)CC2c2ccccc2)n1,[M+H]+,229484,229486,358.18737,41,60.0,COCCn1ccc(NC(=O)N2CCNC(=O)CC2c2ccccc2)n1,7 +pos,val,2278,POS-C015437,COCCn1nc(C)c(NC(=O)N2CCc3sccc3C2)c1C,[M+H]+,149193,149195,335.15362,22,60.0,COCCn1nc(C)c(NC(=O)N2CCc3c(ccs3)C2)c1C,7 +pos,val,2279,POS-C015440,COCCn1nc2c(c1C(=O)NCCc1nc(C)oc1C)C[C@H](C)O[C@@H]2C,[M+H]+,271445,271447,377.21833,150,20.0,COCCn1nc2c(c1C(=O)NCCc1c(C)oc(C)n1)C[C@H](C)O[C@@H]2C,7 +pos,val,2280,POS-C015442,COCCn1nnc2c1CCN(C(=O)c1cnc3ccccc3c1C)C2,[M+H]+,257212,257214,352.1768,150,20.0,COCCn1nnc2c1CCN(C(=O)c1c(C)c3ccccc3nc1)C2,7 +pos,val,2281,POS-C015450,COC[C@@H](NC(=O)OCc1ccccc1)C(=O)NCc1ccccc1,[M+H]+,259333,259335,343.16523,23,60.0,COC[C@@H](NC(=O)OCc1ccccc1)C(=O)NCc1ccccc1,4 +pos,val,2282,POS-C015451,COC[C@@H](c1ccc(C(F)(F)F)cc1)N1CCN(C2(C)CCN(C(=O)c3c(C)ncnc3C)CC2)C[C@@H]1C,[M+H]+,400699,400701,534.30504,146,20.0,COC[C@@H](c1ccc(C(F)(F)F)cc1)N1CCN(C2(C)CCN(C(=O)c3c(C)ncnc3C)CC2)C[C@@H]1C,7 +pos,val,2283,POS-C015460,COC[C@H]1Cn2cc(-c3nc(Nc4ccnn4C)ncc3C)nc2C(=O)N1Cc1ccc(F)c(F)c1,[M+H]+,365241,365243,495.2063,150,20.0,COC[C@H]1Cn2cc(-c3nc(Nc4ccnn4C)ncc3C)nc2C(=O)N1Cc1cc(F)c(F)cc1,3 +pos,val,2284,POS-C015468,COCc1cc(=O)n(CC(=O)Nc2ccc(Cl)cc2)c(N)n1,[M+H]+,63217,63219,323.09054,39,20.0,COCc1cc(=O)n(CC(=O)Nc2ccc(Cl)cc2)c(N)n1,4 +pos,val,2285,POS-C015472,COCc1cc(=O)n2[nH]c(N3CCNCC3)nc2n1,[M+H]+,17724,17726,265.14075,26,20.0,COCc1cc(=O)n2[nH]c(N3CCNCC3)nc2n1,12 +pos,val,2286,POS-C015475,COCc1cc(C)nc2sc(C(=O)Nc3cc(Br)cc4cccnc34)c(N)c12,[M+H]+,276028,276030,457.03283,9,20.0,COCc1c2c(N)c(C(=O)Nc3c4ncccc4cc(Br)c3)sc2nc(C)c1,4 +pos,val,2287,POS-C015484,COCc1ccc(C(=O)NC2CCCN(c3ccccc3F)C2)cc1,[M+H]+,288985,288987,343.18163,38,60.0,COCc1ccc(C(=O)NC2CCCN(c3ccccc3F)C2)cc1,7 +pos,val,2288,POS-C015491,COCc1cccc(NC(=O)N2CCCCC2c2ccn[nH]2)c1,[M+H]+,187666,187668,315.18155,71,60.0,COCc1cc(NC(=O)N2CCCCC2c2ccn[nH]2)ccc1,4 +pos,val,2289,POS-C015493,COCc1cccc(S(=O)(=O)N2CCC(O)(C(C)(C)C(=O)O)CC2)c1,[M+H]+,195350,195352,372.14754,20,20.0,COCc1cc(S(=O)(=O)N2CCC(O)(C(C)(C)C(=O)O)CC2)ccc1,4 +pos,val,2290,POS-C015495,COCc1ccccc1NS(=O)(=O)c1cccc2cc(C)cnc12,[M+H]+,210443,210445,343.11109,9,15.0,COCc1ccccc1NS(=O)(=O)c1cccc2cc(C)cnc12,7 +pos,val,2291,POS-C015501,COCc1cn(-c2ccc(CNC(=O)CC(C)(C)C)cc2)nn1,[M+H]+,471001,471003,317.1972,20,20.0,COCc1cn(-c2ccc(CNC(=O)CC(C)(C)C)cc2)nn1,7 +pos,val,2292,POS-C015510,COCc1cn(C2CCN(C(=O)Nc3c(F)cccc3F)C2)nn1,[M+H]+,95555,95557,338.14231,28,15.0,COCc1cn(C2CCN(C(=O)Nc3c(F)cccc3F)C2)nn1,4 +pos,val,2293,POS-C015511,COCc1cnc(C2=NC(C)(C(C)C)C(=O)N2)c(C(=O)O)c1,[M+H]+,103281,103283,306.14483,150,60.0,COCc1cc(C(=O)O)c(C2=NC(C)(C(C)C)C(=O)N2)nc1,7 +pos,val,2294,POS-C015512,COCc1cnc(OC)c(CN[C@@H]2CCN(c3cc(=O)n(C)c(=O)n3C)C2)c1,[M+H]+,270661,270663,390.21358,121,20.0,COCc1cc(CN[C@@H]2CCN(c3cc(=O)n(C)c(=O)n3C)C2)c(OC)nc1,4 +pos,val,2295,POS-C015520,COCc1nc(C)cc(N2CC(c3n[nH]c(C)n3)C2)n1,[M+H]+,49548,49550,275.16148,150,45.0,COCc1nc(C)cc(N2CC(c3n[nH]c(C)n3)C2)n1,6 +pos,val,2296,POS-C015532,COCc1nc2ccccc2n1CC(=O)NCC1CCCO1,[M+H]+,145591,145593,304.16557,105,20.0,COCc1nc2ccccc2n1CC(=O)NCC1CCCO1,7 +pos,val,2297,POS-C015535,COCc1nc2n(n1)CC(NC(=O)Nc1cnn(C)c1)CC2,[M+H]+,452658,452660,306.1673,150,20.0,COCc1nn2CC(NC(=O)Nc3cn(C)nc3)CCc2n1,4 +pos,val,2298,POS-C015541,COCc1ncc(C(=O)O)s1,[M+H]+,430289,430291,174.02194,47,60.0,COCc1ncc(C(=O)O)s1,7 +pos,val,2299,POS-C015550,COCc1nnc(NC(=O)CSc2ccc(C)cc2)s1,[M+H]+,451740,451742,310.06784,46,20.0,COCc1nnc(NC(=O)CSc2ccc(C)cc2)s1,7 +pos,val,2300,POS-C015556,COCc1noc(C2CCCCN2C(=O)Cc2ccccc2Cl)n1,[M+H]+,178642,178644,350.1266,12,60.0,COCc1noc(C2CCCCN2C(=O)Cc2ccccc2Cl)n1,4 +pos,val,2301,POS-C015564,COCc1nsc(N2CCN(c3nc4ccccc4s3)CC2)n1,[M+H]+,97631,97633,348.09473,22,20.0,COCc1nsc(N2CCN(c3nc4ccccc4s3)CC2)n1,7 +pos,val,2302,POS-C015566,COCc1nsc(N2CCc3cc(OC)c(OC)cc3C2)n1,[M+H]+,459320,459322,322.12199,36,30.0,COCc1nsc(N2CCc3cc(OC)c(OC)cc3C2)n1,7 +pos,val,2303,POS-C015577,CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(COC(C)=O)CSC12)c1csc(N)n1,[M+H]+,462293,462295,456.06422,66,60.0,CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(COC(C)=O)CSC12)c1csc(N)n1,4 +pos,val,2304,POS-C015580,COP(=O)(OC)OC(c1ccc(Cl)cc1)P(=O)(OC)OC,[M+H]+,448353,448355,359.02108,63,20.0,COP(=O)(OC)OC(c1ccc(Cl)cc1)P(=O)(OC)OC,4 +pos,val,2305,POS-C015584,CO[C@@H]([C@@H]1CCCN1)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1,[M+H]+,236766,236768,321.21727,13,20.0,CO[C@@H]([C@@H]1CCCN1)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1,15 +pos,val,2306,POS-C015591,CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@@](C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)(C(C)C)C1,[M+H]+,371969,371971,470.2625,17,45.0,CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@@](C(=O)N2CCc3c(cc(C(F)(F)F)cn3)C2)(C(C)C)C1,7 +pos,val,2307,POS-C015596,CO[C@@H]1C[C@@H](COc2cccnc2)N(Cc2ccnn2C)C1,[M+H]+,148928,148930,303.18155,110,20.0,CO[C@@H]1C[C@@H](COc2cnccc2)N(Cc2ccnn2C)C1,7 +pos,val,2308,POS-C015601,CO[C@@H]1C[C@H](c2nnc(C)o2)N(c2c(F)cc(C#N)cc2F)C1,[M+H]+,87315,87317,321.11576,12,15.0,CO[C@@H]1C[C@H](c2nnc(C)o2)N(c2c(F)cc(C#N)cc2F)C1,7 +pos,val,2309,POS-C015631,CO[C@H]1CCCC[C@@H]1NC(=O)c1cccc(CC(=O)O)c1,[M+H]+,147359,147361,292.15433,12,20.0,CO[C@H]1CCCC[C@@H]1NC(=O)c1cccc(CC(=O)O)c1,7 +pos,val,2310,POS-C015638,CO[C@H]1C[C@@H](C(=O)N2CCCC2)N(S(=O)(=O)Cc2cc(C#N)ccc2F)C1,[M+H]+,224045,224047,396.13878,50,60.0,CO[C@H]1C[C@@H](C(=O)N2CCCC2)N(S(=O)(=O)Cc2c(F)ccc(C#N)c2)C1,7 +pos,val,2311,POS-C015645,CO[C@H]1C[C@@H](CNC(=O)c2cnc3cnccc3c2)N(c2cc(C)ncn2)C1,[M+H]+,288116,288118,379.1877,27,60.0,CO[C@H]1C[C@@H](CNC(=O)c2cnc3cnccc3c2)N(c2ncnc(C)c2)C1,7 +pos,val,2312,POS-C015658,COc1c(-c2ccc(O)c(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c2)oc2cc(O)cc(O)c2c1=O,[M+H]+,486491,486493,449.10784,8,30.0,COc1c(-c2cc(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2)oc2cc(O)cc(O)c2c1=O,7 +pos,val,2313,POS-C015659,COc1c(-c2ccc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)oc2cc(O)cc(O)c2c1=O,[M+H]+,335048,335050,479.1184,30,60.0,COc1c(-c2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2)oc2cc(O)cc(O)c2c1=O,4 +pos,val,2314,POS-C015669,COc1c(C#N)cc(C#N)cc1OCCCN1Cc2ccccc2C1,[M+H]+,280112,280114,334.155,24,45.0,COc1c(C#N)cc(C#N)cc1OCCCN1Cc2ccccc2C1,4 +pos,val,2315,POS-C015695,COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)O)C(=O)OC2,[M+H]+,181892,181894,321.13326,11,20.0,COc1c(C/C=C(\C)CCC(=O)O)c(O)c2C(=O)OCc2c1C,9 +pos,val,2316,POS-C015698,COc1c(C)cc(CN(C)C(=O)c2n[nH]c3c2CCC3)cc1C,[M+H]+,227377,227379,314.1863,112,20.0,COc1c(C)cc(CN(C)C(=O)c2n[nH]c3c2CCC3)cc1C,4 +pos,val,2317,POS-C015709,COc1c(C)cccc1C(=O)Nc1ccc2c(c1)NC(=O)CO2,[M+H]+,466746,466748,313.11828,131,20.0,COc1c(C)cccc1C(=O)Nc1cc2c(cc1)OCC(=O)N2,9 +pos,val,2318,POS-C015712,COc1c(C)cnc(CN2CCC(C(F)(F)F)CC2)c1C,[M+H]+,514606,514608,303.16787,15,45.0,COc1c(C)cnc(CN2CCC(C(F)(F)F)CC2)c1C,7 +pos,val,2319,POS-C015721,COc1c(C)ncnc1N1CCC(CN(C)C(C)C)CC1,[M+H]+,521400,521402,293.23359,10,20.0,COc1c(C)ncnc1N1CCC(CN(C)C(C)C)CC1,7 +pos,val,2320,POS-C015722,COc1c(C)ncnc1N1CCN(CCO)CC1,[M+H]+,32592,32594,253.1659,74,60.0,COc1c(C)ncnc1N1CCN(CCO)CC1,7 +pos,val,2321,POS-C015737,COc1c(Cl)cc(Cl)cc1CNCC1CCNCC1,[M+H]+,455091,455093,303.10254,59,20.0,COc1c(Cl)cc(Cl)cc1CNCC1CCNCC1,4 +pos,val,2322,POS-C015738,COc1c(Cl)cc(Cl)cc1CNCCN1CCOCC1,[M+H]+,75076,75078,319.09746,18,20.0,COc1c(Cl)cc(Cl)cc1CNCCN1CCOCC1,7 +pos,val,2323,POS-C015747,COc1c(NC(=O)C(=O)c2ccc(OCCN3CCOCC3)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O,[M+H]+,498147,498149,584.2425,9,20.0,COc1c(NC(=O)C(=O)c2ccc(OCCN3CCOCC3)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O,7 +pos,val,2324,POS-C015762,COc1c(O)cc2c3c1-c1ccccc1C[C@H]3N(C)CC2,[M+H]+,215373,215375,282.14885,122,20.0,COc1c(O)cc2c3c1-c1ccccc1C[C@H]3N(C)CC2,7 +pos,val,2325,POS-C015765,COc1c(O)cc2oc(-c3ccc(O)cc3)c(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(=O)c2c1O,[M+H]+,414096,414098,771.23422,50,20.0,COc1c(O)c2c(cc1O)oc(-c1ccc(O)cc1)c(O[C@@H]1O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)c2=O,7 +pos,val,2326,POS-C015772,COc1c(O)cc2oc3cc4c(c(O)c3c(=O)c2c1CC=C(C)C)CCC(C)(C)O4,[M+H]+,367813,367815,411.18021,12,45.0,COc1c(O)cc2oc3cc4c(c(O)c3c(=O)c2c1CC=C(C)C)CCC(C)(C)O4,7 +pos,val,2327,POS-C015775,COc1c(O)ccc(O)c1-c1cc(=O)c2c(O)cc(O)c(OC)c2o1,[M+H]+,160804,160806,347.07614,4,20.0,COc1c(O)ccc(O)c1-c1cc(=O)c2c(O)cc(O)c(OC)c2o1,7 +pos,val,2328,POS-C015778,COc1c(O)ccc2c(=O)c3c(OC)cccc3oc12,[M+H]+,84718,84720,273.07575,16,20.0,COc1c2oc3cccc(OC)c3c(=O)c2ccc1O,7 +pos,val,2329,POS-C015783,COc1c(OC)c(O)c2c3c(cc4ccccc42)NC(=O)c13,[M+H]+,158304,158306,296.09173,30,45.0,COc1c(OC)c(O)c2c3c1C(=O)Nc3cc1ccccc12,7 +pos,val,2330,POS-C015787,COc1c(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc2oc(-c3ccc(O)cc3)c(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(=O)c2c1O,[M+H]+,419671,419673,917.29213,12,15.0,COc1c(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc2oc(-c3ccc(O)cc3)c(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(=O)c2c1O,7 +pos,val,2331,POS-C015794,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c2c(=O)cc(-c3ccccc3)oc12,[M+H]+,489923,489925,447.12857,10,20.0,COc1c2oc(-c3ccccc3)cc(=O)c2c(O)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,4 +pos,val,2332,POS-C015798,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c1O,[M+H]+,335082,335084,479.1184,10,15.0,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c1O,7 +pos,val,2333,POS-C015806,COc1c/c(=C2\C=c3ccccc3=N2)[nH]/c1=C\c1[nH]c(C)cc1C,[M+H]+,538059,538061,318.16009,40,60.0,COc1c/c(=C2\C=c3ccccc3=N2)[nH]/c1=C\c1c(C)cc(C)[nH]1,7 +pos,val,2334,POS-C015812,COc1c2c(c(C)c3c1C(=O)OC3)OC1(C)CC(O)C34OC(OC)(OC3(C)C)C(O)CC4(C)C1C2,[M+H]+,389109,389111,491.22756,33,20.0,COc1c2C(=O)OCc2c(C)c2c1CC1C(C)(CC(O)C34OC(OC)(OC3(C)C)C(O)CC14C)O2,3 +pos,val,2335,POS-C015820,COc1c2c(c(OC)c3oc(=O)ccc13)OC(C)(C)C=C2,[M+H]+,129052,129054,289.10705,45,45.0,COc1c2ccc(=O)oc2c(OC)c2c1C=CC(C)(C)O2,7 +pos,val,2336,POS-C015823,COc1c2c(cc3c1OCO3)CCN(C)C2,[M+H]+,28390,28392,222.11247,40,60.0,COc1c2c(cc3c1OCO3)CCN(C)C2,7 +pos,val,2337,POS-C015824,COc1c2c(cc3ccc(=O)oc13)C=CC(C)(C)O2,[M+H]+,88762,88764,259.09648,7,20.0,COc1c2oc(=O)ccc2cc2c1OC(C)(C)C=C2,7 +pos,val,2338,POS-C015826,COc1c2c(cc3oc(C)cc(=O)c13)O[C@H](C(C)(C)O)C2,[M+H]+,136304,136306,291.1227,150,20.0,COc1c2c(cc3oc(C)cc(=O)c13)O[C@H](C(C)(C)O)C2,7 +pos,val,2339,POS-C015828,COc1c2c(cc3oc(C)cc(=O)c13)O[C@H](C(C)(C)O[C@@H]1O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]1O)C2,[M+H]+,396059,396061,585.21778,40,20.0,COc1c2c(cc3oc(C)cc(=O)c13)O[C@H](C(C)(C)O[C@@H]1O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]1O)C2,7 +pos,val,2340,POS-C015829,COc1c2c(cc3oc(CO)cc(=O)c13)O[C@H](C(C)(C)O)C2,[M+H]+,136327,136329,307.11761,48,45.0,COc1c2c(=O)cc(CO)oc2cc2c1C[C@@H](C(C)(C)O)O2,4 +pos,val,2341,POS-C015830,COc1c2c(cc3oc(CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(=O)c13)O[C@H](C(C)(C)O)C2,[M+H]+,343731,343733,469.17044,3,20.0,COc1c2c(=O)cc(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)oc2cc2c1C[C@@H](C(C)(C)O)O2,7 +pos,val,2342,POS-C015842,COc1c2ccoc2c(OC[C@@H](O)C(C)(C)O)c2oc(=O)ccc12,[M+H]+,173719,173721,335.11253,51,20.0,COc1c2ccoc2c(OC[C@@H](O)C(C)(C)O)c2c1ccc(=O)o2,4 +pos,val,2343,POS-C015844,COc1c2ccoc2cc2oc(=O)ccc12,[M+H]+,34855,34857,217.04953,16,60.0,COc1c2ccc(=O)oc2cc2c1cco2,4 +pos,val,2344,POS-C015845,COc1c2ccoc2cc2oc(C)cc(=O)c12,[M+H]+,36306,36308,231.06518,26,60.0,COc1c2c(=O)cc(C)oc2cc2c1cco2,7 +pos,val,2345,POS-C015848,COc1c2ccoc2nc2c(OC)c(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3OC(C)=O)ccc12,[M+H]+,395222,395224,596.19738,12,20.0,COc1c2ccc(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3OC(C)=O)c(OC)c2nc2c1cco2,7 +pos,val,2346,POS-C015850,COc1c2occc2c(OC)c2c(=O)cc(C)oc12,[M+H]+,58490,58492,261.07575,22,45.0,COc1c2occc2c(OC)c2c1oc(C)cc2=O,7 +pos,val,2347,POS-C015853,COc1c[nH]c(=O)c2ccccc12,[M+H]+,9701,9703,176.07061,13,20.0,COc1c[nH]c(=O)c2ccccc12,7 +pos,val,2348,POS-C015863,COc1cc(-c2cc(=O)c3c(O)c(C4OC(CO)C(O)C(OC5OC(CO)C(O)C(O)C5OC5OC(CO)C(O)C(O)C5O)C4OC(=O)/C=C/c4ccc(O)c(O)c4)c(O)cc3o2)ccc1O,[M+H]+,421601,421603,949.26083,48,20.0,COc1c(O)ccc(-c2cc(=O)c3c(cc(O)c(C4OC(CO)C(O)C(OC5OC(CO)C(O)C(O)C5OC5OC(CO)C(O)C(O)C5O)C4OC(=O)/C=C/c4cc(O)c(O)cc4)c3O)o2)c1,4 +pos,val,2349,POS-C015869,COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O,[M+H]+,334965,334967,463.12349,117,20.0,COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O,4 +pos,val,2350,POS-C015876,COc1cc(-c2ccc(-n3nc(-c4ccccc4)n[n+]3-c3ccc([N+](=O)[O-])cc3)c(OC)c2)ccc1-n1nc(-c2ccccc2)n[n+]1-c1ccc([N+](=O)[O-])cc1,[M+H]+,499524,499526,747.24116,150,30.0,COc1c(-n2nc(-c3ccccc3)n[n+]2-c2ccc([N+](=O)[O-])cc2)ccc(-c2cc(OC)c(-n3nc(-c4ccccc4)n[n+]3-c3ccc([N+](=O)[O-])cc3)cc2)c1,4 +pos,val,2351,POS-C015887,COc1cc(-c2coc3cc(O)ccc3c2=O)ccc1O,[M+H]+,118086,118088,285.07575,101,20.0,COc1cc(-c2coc3cc(O)ccc3c2=O)ccc1O,7 +pos,val,2352,POS-C015917,COc1cc(-c2oc3cc(O)cc(OC)c3c(=O)c2O)ccc1O,[M+H]+,160752,160754,331.08123,8,20.0,COc1cc(-c2oc3cc(O)cc(OC)c3c(=O)c2O)ccc1O,7 +pos,val,2353,POS-C015921,COc1cc(-n2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)ccc1OCCN1CCCC1,[M+H]+,375329,375331,482.12997,19,45.0,COc1c(OCCN2CCCC2)ccc(-n2cnc3c(sc(-c4ccc(Cl)cc4)c3)c2=O)c1,7 +pos,val,2354,POS-C015956,COc1cc(/C=C/CCCN2CCCN(CCC/C=C/c3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1OC,[M+H]+,413418,413420,569.35851,96,60.0,COc1c(OC)c(OC)cc(/C=C/CCCN2CCCN(CCC/C=C/c3cc(OC)c(OC)c(OC)c3)CC2)c1,7 +pos,val,2355,POS-C015958,COc1cc(/C=C/c2ccc(O)cc2)oc(=O)c1,[M+H]+,58480,58482,245.08083,91,20.0,COc1cc(/C=C/c2ccc(O)cc2)oc(=O)c1,4 +pos,val,2356,POS-C015959,COc1cc(/C=C/c2ccc(OC)c(OC)c2)oc(=O)c1,[M+H]+,129077,129079,289.10705,41,30.0,COc1cc(/C=C/c2ccc(OC)c(OC)c2)oc(=O)c1,7 +pos,val,2357,POS-C015961,COc1cc(/C=C/c2ccccc2)oc(=O)c1,[M+H]+,58416,58418,229.08592,25,20.0,COc1cc(/C=C/c2ccccc2)oc(=O)c1,7 +pos,val,2358,POS-C015969,COc1cc(/C=N/NC(=O)N/N=C/c2cc(Cl)c(OC)c(OC)c2)cc(Cl)c1OC,[M+H]+,251288,251290,455.08835,21,30.0,COc1c(OC)c(Cl)cc(/C=N/NC(=O)N/N=C/c2cc(OC)c(OC)c(Cl)c2)c1,7 +pos,val,2359,POS-C015977,COc1cc(/C=N/n2cnnc2)ccc1OC(=O)c1cccs1,[M+H]+,84381,84383,329.07029,41,20.0,COc1cc(/C=N/n2cnnc2)ccc1OC(=O)c1cccs1,7 +pos,val,2360,POS-C015985,COc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)NCCC(c1ccccc1)c1ccccc1,[M+H]+,552012,552014,458.18745,22,60.0,COc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)NCCC(c1ccccc1)c1ccccc1,7 +pos,val,2361,POS-C015988,COc1cc(=O)n(-c2ccccc2)cc1C(=O)NC(c1ccccc1)c1ccccc1,[M+H]+,383643,383645,411.17032,19,60.0,COc1cc(=O)n(-c2ccccc2)cc1C(=O)NC(c1ccccc1)c1ccccc1,4 +pos,val,2362,POS-C015989,COc1cc(=O)n(-c2ccccc2)cc1C(=O)NCCn1cccc1,[M+H]+,533675,533677,338.14992,76,60.0,COc1cc(=O)n(-c2ccccc2)cc1C(=O)NCCn1cccc1,7 +pos,val,2363,POS-C015991,COc1cc(=O)n(-c2ccccc2)nc1C(=O)N1CCC(C)CC1,[M+H]+,221336,221338,328.16557,19,45.0,COc1cc(=O)n(-c2ccccc2)nc1C(=O)N1CCC(C)CC1,7 +pos,val,2364,POS-C015995,COc1cc(=O)n(C)cc1C(=O)N(C)C1CN(c2ccccn2)C1,[M+H]+,469485,469487,329.16082,79,20.0,COc1cc(=O)n(C)cc1C(=O)N(C)C1CN(c2ccccn2)C1,4 +pos,val,2365,POS-C016016,COc1cc(C(=O)COCC(=O)c2cc(OC)c(C)cc2OC)c(OC)cc1C,[M+H]+,341701,341703,403.17513,4,20.0,COc1cc(C(=O)COCC(=O)c2c(OC)cc(C)c(OC)c2)c(OC)cc1C,0 +pos,val,2366,POS-C016025,COc1cc(C(=O)N/N=C/c2ccsc2C)cc(OC)c1OC,[M+H]+,135237,135239,335.106,16,20.0,COc1cc(C(=O)N/N=C/c2ccsc2C)cc(OC)c1OC,7 +pos,val,2367,POS-C016036,COc1cc(C(=O)N2CCCC(C(=O)N3CCCC3)C2)ncn1,[M+H]+,149373,149375,319.17647,25,30.0,COc1ncnc(C(=O)N2CCCC(C(=O)N3CCCC3)C2)c1,7 +pos,val,2368,POS-C016052,COc1cc(C(=O)NC2CCC(C)CC2)cc(OC)c1OC,[M+H]+,195284,195286,308.18563,29,30.0,COc1cc(C(=O)NC2CCC(C)CC2)cc(OC)c1OC,7 +pos,val,2369,POS-C016085,COc1cc(C(=O)Nc2ccc(-c3cn4ccc(C)nc4n3)cc2)cc(OC)c1OC,[M+H]+,491955,491957,419.17138,26,45.0,COc1cc(C(=O)Nc2ccc(-c3cn4ccc(C)nc4n3)cc2)cc(OC)c1OC,7 +pos,val,2370,POS-C016090,COc1cc(C(=O)Nc2ccc3ccccc3c2)cc(OC)c1OC,[M+H]+,281048,281050,338.13868,9,20.0,COc1cc(C(=O)Nc2ccc3ccccc3c2)cc(OC)c1OC,7 +pos,val,2371,POS-C016119,COc1cc(C(=O)OCCCCN=C(N)N)cc(OC)c1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O,[M+H]+,300010,300012,488.18748,29,20.0,COc1cc(C(=O)OCCCCN=C(N)N)cc(OC)c1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O,7 +pos,val,2372,POS-C016122,COc1cc(C(=O)OCc2cc(-c3ccco3)on2)cc(OC)c1OC,[M+H]+,472531,472533,360.10778,4,15.0,COc1cc(C(=O)OCc2cc(-c3ccco3)on2)cc(OC)c1OC,4 +pos,val,2373,POS-C016129,COc1cc(C(C)(O)C2OC(=O)CC2C)oc(=O)c1C,[M+H]+,72763,72765,283.11761,32,30.0,COc1c(C)c(=O)oc(C(C)(O)C2OC(=O)CC2C)c1,4 +pos,val,2374,POS-C016139,COc1cc(C(C)CC(=O)O)oc(=O)c1,[M+H]+,3061,3063,213.07575,19,15.0,COc1cc(=O)oc(C(C)CC(=O)O)c1,4 +pos,val,2375,POS-C016140,COc1cc(C(C)NC(=O)c2ccc(C)nn2)ccc1S(C)(=O)=O,[M+H]+,139279,139281,350.1169,99,20.0,COc1c(S(C)(=O)=O)ccc(C(C)NC(=O)c2nnc(C)cc2)c1,4 +pos,val,2376,POS-C016147,COc1cc(C(N)=O)nc(-c2ccccn2)c1O,[M+H]+,22707,22709,246.08732,52,20.0,COc1cc(C(N)=O)nc(-c2ccccn2)c1O,7 +pos,val,2377,POS-C016148,COc1cc(C(NC(C)=O)C(C)C)oc(=O)c1,[M+H]+,506198,506200,240.12303,24,20.0,COc1cc(=O)oc(C(NC(C)=O)C(C)C)c1,7 +pos,val,2378,POS-C016153,COc1cc(C)c(C(=O)NC2C(C)OC(OC3CCC(C)C4C3C=C(C)C3C(C)=CCCC(C)=CC5(C)C=C(C(=O)O)C(C)CC56OC(=O)/C(=C(\O)C34C)C6=O)C(O)C2(C)O)c(O)c1,[M+H]+,500268,500270,888.45287,11,20.0,COc1cc(O)c(C(=O)NC2C(C)OC(OC3CCC(C)C4C3C=C(C)C3C(C)=CCCC(C)=CC5(C)C=C(C(=O)O)C(C)CC56OC(=O)/C(=C(\O)C34C)C6=O)C(O)C2(C)O)c(C)c1,7 +pos,val,2379,POS-C016159,COc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)Oc3cc(C)c(C(=O)NC(C)C(=O)O)c(O)c3)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(C)=O)c2)c(O)c1,[M+H]+,555449,555451,758.22908,11,60.0,COc1cc(O)c(C(=O)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(C)=O)c(C(=O)Oc3cc(O)c(C(=O)NC(C)C(=O)O)c(C)c3)c(C)c2)c(C)c1,7 +pos,val,2380,POS-C016176,COc1cc(C)c2c(=O)c(Oc3ccccc3)c(C(F)(F)F)oc2c1,[M+H]+,199031,199033,351.08387,7,20.0,COc1cc(C)c2c(=O)c(Oc3ccccc3)c(C(F)(F)F)oc2c1,4 +pos,val,2381,POS-C016178,COc1cc(C)c2c(N)c(C(=O)c3ccc(Cl)cc3)oc2n1,[M+H]+,461191,461193,317.06875,5,20.0,COc1cc(C)c2c(N)c(C(=O)c3ccc(Cl)cc3)oc2n1,4 +pos,val,2382,POS-C016181,COc1cc(C)c2c(Oc3cccc(C(F)(F)F)c3)c(OC)cc(NC(C)CCCN)c2n1,[M+H]+,368542,368544,464.21555,12,30.0,COc1cc(C)c2c(Oc3cccc(C(F)(F)F)c3)c(OC)cc(NC(C)CCCN)c2n1,12 +pos,val,2383,POS-C016184,COc1cc(C)cc(CNC(=O)N2CCOCC2)c1,[M+H]+,511117,511119,265.15467,22,20.0,COc1cc(C)cc(CNC(=O)N2CCOCC2)c1,15 +pos,val,2384,POS-C016189,COc1cc(C)ccc1C(=O)N/N=C/c1cccc2ccccc12,[M+H]+,481925,481927,319.1441,20,20.0,COc1cc(C)ccc1C(=O)N/N=C/c1cccc2ccccc12,7 +pos,val,2385,POS-C016192,COc1cc(C)cnc1C(=O)N1CCN(c2cccc(F)c2)CC1C,[M+H]+,258344,258346,344.17688,112,20.0,COc1c(C(=O)N2CCN(c3cc(F)ccc3)CC2C)ncc(C)c1,7 +pos,val,2386,POS-C016201,COc1cc(C)nc(N2CCN(Cc3c(C)noc3C)CC2)n1,[M+H]+,151486,151488,318.19245,93,20.0,COc1nc(N2CCN(Cc3c(C)onc3C)CC2)nc(C)c1,7 +pos,val,2387,POS-C016203,COc1cc(C)nc(OC)c1SCc1ccccc1,[M+H]+,97734,97736,276.10528,49,60.0,COc1cc(C)nc(OC)c1SCc1ccccc1,7 +pos,val,2388,POS-C016210,COc1cc(C2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](COC(=O)CC(C)(O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)cc3O2)ccc1O,[M+H]+,414057,414059,755.23931,43,60.0,COc1c(O)ccc(C2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](COC(=O)CC(C)(O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)cc3O2)c1,7 +pos,val,2389,POS-C016211,COc1cc(C2CC(=O)c3cnc(N)nc3C2)cc(OC)c1OC,[M+H]+,176330,176332,330.14483,61,60.0,COc1cc(C2CC(=O)c3cnc(N)nc3C2)cc(OC)c1OC,7 +pos,val,2390,POS-C016213,COc1cc(C2NC(=S)NC(c3ccccc3)=C2C(C)=O)cc(Br)c1OCC(N)=O,[M+H]+,307748,307750,490.04307,150,20.0,COc1c(OCC(N)=O)c(Br)cc(C2NC(=S)NC(c3ccccc3)=C2C(C)=O)c1,4 +pos,val,2391,POS-C016219,COc1cc(C2Oc3c(OC)cc(/C=C/C(=O)OC4CC(O)(C(=O)O)CC(O)C4O)cc3C2CO)ccc1O,[M+H]+,393309,393311,547.181,5,15.0,COc1c(O)ccc(C2Oc3c(cc(/C=C/C(=O)OC4CC(O)(C(=O)O)CC(O)C4O)cc3OC)C2CO)c1,4 +pos,val,2392,POS-C016233,COc1cc(CC(=O)Nc2cccc3c2CCNC3=O)ccc1C,[M+H]+,252523,252525,325.15467,59,20.0,COc1c(C)ccc(CC(=O)Nc2cccc3c2CCNC3=O)c1,4 +pos,val,2393,POS-C016234,COc1cc(CC(Oc2ccc3ccc(=O)oc3c2)C(=O)O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1O,[M+H]+,377710,377712,535.14462,53,20.0,COc1c(O)cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(CC(Oc2cc3c(cc2)ccc(=O)o3)C(=O)O)c1,4 +pos,val,2394,POS-C016235,COc1cc(CCC(=O)NCC(c2ccc(F)cc2)c2c[nH]c3ccccc23)on1,[M+H]+,350762,350764,408.1718,150,20.0,COc1noc(CCC(=O)NCC(c2ccc(F)cc2)c2c[nH]c3ccccc23)c1,4 +pos,val,2395,POS-C016236,COc1cc(CCC(=O)NCC(c2ccccc2)c2c[nH]c3ccccc23)on1,[M+H]+,492061,492063,390.18122,57,20.0,COc1noc(CCC(=O)NCC(c2ccccc2)c2c[nH]c3ccccc23)c1,4 +pos,val,2396,POS-C016238,COc1cc(CCC(O)CC(O)CCc2ccccc2)ccc1O,[M+H]+,297293,297295,331.19038,19,20.0,COc1c(O)ccc(CCC(O)CC(O)CCc2ccccc2)c1,4 +pos,val,2397,POS-C016250,COc1cc(CCc2ccccc2O)cc(OC)c1OC,[M+H]+,181875,181877,289.14344,54,20.0,COc1cc(CCc2ccccc2O)cc(OC)c1OC,4 +pos,val,2398,POS-C016255,COc1cc(CN2CCCC(N(C)c3ncc(C)cn3)C2)cc(OC)c1,[M+H]+,299283,299285,357.2285,7,30.0,COc1cc(CN2CCCC(N(C)c3ncc(C)cn3)C2)cc(OC)c1,7 +pos,val,2399,POS-C016261,COc1cc(CN2CCNC(=O)C2CC(=O)O)cc(OC)c1,[M+H]+,106124,106126,309.1445,19,15.0,COc1cc(OC)cc(CN2CCNC(=O)C2CC(=O)O)c1,12 +pos,val,2400,POS-C016279,COc1cc(CNC(=O)c2ncc(F)cc2C)cc(OC)c1OC,[M+H]+,523906,523908,335.14016,87,20.0,COc1cc(CNC(=O)c2ncc(F)cc2C)cc(OC)c1OC,4 +pos,val,2401,POS-C016289,COc1cc(CNC2CN3CCC2CC3)ccc1OCc1c(F)cccc1Cl,[M+H]+,340475,340477,405.17396,56,60.0,COc1c(OCc2c(F)cccc2Cl)ccc(CNC2CN3CCC2CC3)c1,7 +pos,val,2402,POS-C016292,COc1cc(CNCCOc2ccccn2)cc(OC)c1OC,[M+H]+,187266,187268,319.16523,12,15.0,COc1cc(CNCCOc2ccccn2)cc(OC)c1OC,7 +pos,val,2403,POS-C016295,COc1cc(CNCc2ccncc2)cc(Br)c1OC,[M+H]+,94853,94855,337.05462,16,30.0,COc1cc(CNCc2ccncc2)cc(Br)c1OC,7 +pos,val,2404,POS-C016299,COc1cc(CNc2nn[nH]n2)cc(Br)c1OC,[M+H]+,2296,2298,314.02471,7,30.0,COc1cc(CNc2nn[nH]n2)cc(Br)c1OC,4 +pos,val,2405,POS-C016305,COc1cc(CS(=O)(=O)c2nc3ccccc3n2CC(=O)N2CC(C)OC(C)C2)cc(OC)c1,[M+H]+,369464,369466,488.18498,27,30.0,COc1cc(CS(=O)(=O)c2nc3ccccc3n2CC(=O)N2CC(C)OC(C)C2)cc(OC)c1,4 +pos,val,2406,POS-C016311,COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC,[M+H]+,72379,72381,291.14517,6,20.0,COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC,23 +pos,val,2407,POS-C016324,COc1cc(Cl)cc2c1OC=CC(C(=O)Nc1ccc(NC(C)=O)cc1)=C2,[M+H]+,276199,276201,385.09496,4,60.0,COc1cc(Cl)cc2c1OC=CC(C(=O)Nc1ccc(NC(C)=O)cc1)=C2,3 +pos,val,2408,POS-C016327,COc1cc(Cl)ccc1C(=O)N1C[C@H]2CC(NC(=O)c3ccccc3)[C@@H]1C2,[M+H]+,310138,310140,385.13135,13,20.0,COc1cc(Cl)ccc1C(=O)N1C[C@H]2CC(NC(=O)c3ccccc3)[C@@H]1C2,7 +pos,val,2409,POS-C016333,COc1cc(Cl)nnc1N,[M+H]+,427585,427587,160.02721,45,45.0,COc1cc(Cl)nnc1N,15 +pos,val,2410,POS-C016337,COc1cc(F)c(F)c(Nc2ccc(I)cc2F)c1NS(=O)(=O)C1(C[C@H](O)CO)CC1,[M+H]+,251690,251692,573.01625,15,20.0,COc1cc(F)c(F)c(Nc2c(F)cc(I)cc2)c1NS(=O)(=O)C1(C[C@H](O)CO)CC1,7 +pos,val,2411,POS-C016357,COc1cc(N2CC(CNC(=O)c3ccccc3)OC2=O)cc(OC)c1OC,[M+H]+,287348,287350,387.15506,32,30.0,COc1cc(N2CC(CNC(=O)c3ccccc3)OC2=O)cc(OC)c1OC,7 +pos,val,2412,POS-C016361,COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1N,[M+H]+,197091,197093,305.23359,64,60.0,COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1N,9 +pos,val,2413,POS-C016377,COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C1CCC1)C(=O)N(c1c(C)cccc1C)C2,[M+H]+,406612,406614,528.30815,40,60.0,COc1c(Nc2ncc3CN(c4c(C)cccc4C)C(=O)N(C4CCC4)c3n2)ccc(N2CCN(C)CC2)c1,3 +pos,val,2414,POS-C016381,COc1cc(N2CCN(CCOc3ccccc3)CC2=O)ccn1,[M+H]+,221294,221296,328.16557,87,60.0,COc1cc(N2CCN(CCOc3ccccc3)CC2=O)ccn1,7 +pos,val,2415,POS-C016389,COc1cc(N2CCN(c3ccn4nccc4n3)CC2)ncn1,[M+H]+,513779,513781,312.15673,90,45.0,COc1cc(N2CCN(c3ccn4nccc4n3)CC2)ncn1,7 +pos,val,2416,POS-C016395,COc1cc(N2CCOCC2)ccc1NC(=O)c1csc(-c2cccnc2)n1,[M+H]+,283377,283379,397.13289,150,20.0,COc1c(NC(=O)c2csc(-c3cnccc3)n2)ccc(N2CCOCC2)c1,7 +pos,val,2417,POS-C016402,COc1cc(NC(=O)C2CC3CCC2C3)c(OC)cc1Cl,[M+H]+,141506,141508,310.12045,10,60.0,COc1cc(NC(=O)C2CC3CCC2C3)c(OC)cc1Cl,9 +pos,val,2418,POS-C016403,COc1cc(NC(=O)C2CC=CC2)ccc1C(=O)O,[M+H]+,64956,64958,262.10738,21,20.0,COc1c(C(=O)O)ccc(NC(=O)C2CC=CC2)c1,4 +pos,val,2419,POS-C016408,COc1cc(NC(=O)C2CCN(S(=O)(=O)c3cn(C(C)C)cn3)CC2)cc(OC)c1,[M+H]+,540621,540623,437.18532,47,60.0,COc1cc(NC(=O)C2CCN(S(=O)(=O)c3cn(C(C)C)cn3)CC2)cc(OC)c1,7 +pos,val,2420,POS-C016413,COc1cc(NC(=O)COc2cc3oc(=O)c(C)c(C)c3cc2Cl)cc(OC)c1OC,[M+H]+,333567,333569,448.11576,16,20.0,COc1cc(NC(=O)COc2c(Cl)cc3c(C)c(C)c(=O)oc3c2)cc(OC)c1OC,7 +pos,val,2421,POS-C016417,COc1cc(NC(=O)CSc2nnc(-c3ccoc3C)o2)cc(OC)c1,[M+H]+,168282,168284,376.09617,73,30.0,COc1cc(NC(=O)CSc2nnc(-c3c(C)occ3)o2)cc(OC)c1,7 +pos,val,2422,POS-C016418,COc1cc(NC(=O)Cc2ccc(OC)c(OC)c2)ncn1,[M+H]+,96979,96981,304.12918,7,30.0,COc1cc(NC(=O)Cc2ccc(OC)c(OC)c2)ncn1,4 +pos,val,2423,POS-C016419,COc1cc(NC(=O)Cc2cccs2)cc(-n2cnnn2)c1,[M+H]+,59794,59796,316.08627,33,20.0,COc1cc(NC(=O)Cc2cccs2)cc(-n2cnnn2)c1,4 +pos,val,2424,POS-C016425,COc1cc(NC(=O)N2CCC(O)CC(C)(C)C2)ccn1,[M+H]+,112396,112398,294.18122,37,20.0,COc1nccc(NC(=O)N2CCC(O)CC(C)(C)C2)c1,7 +pos,val,2425,POS-C016428,COc1cc(NC(=O)N2CCN(C3CCOCC3)C[C@H]2C)ccn1,[M+H]+,195929,195931,335.20777,145,20.0,COc1nccc(NC(=O)N2CCN(C3CCOCC3)C[C@H]2C)c1,7 +pos,val,2426,POS-C016429,COc1cc(NC(=O)N2CCN(c3ccncc3)CC2)ccc1Cl,[M+H]+,174211,174213,347.12693,48,60.0,COc1c(Cl)ccc(NC(=O)N2CCN(c3ccncc3)CC2)c1,7 +pos,val,2427,POS-C016447,COc1cc(NC(=O)c2cc(N3CCOCC3)ncn2)cc(OC)c1,[M+H]+,181217,181219,345.15573,8,20.0,COc1cc(OC)cc(NC(=O)c2cc(N3CCOCC3)ncn2)c1,7 +pos,val,2428,POS-C016454,COc1cc(NC(=O)c2ccccn2)ccc1Cl,[M+H]+,36500,36502,263.05818,9,30.0,COc1c(Cl)ccc(NC(=O)c2ccccn2)c1,4 +pos,val,2429,POS-C016463,COc1cc(NC(=S)NCCc2ccc(F)cc2)cc(OC)c1,[M+H]+,468610,468612,335.1224,46,60.0,COc1cc(NC(=S)NCCc2ccc(F)cc2)cc(OC)c1,7 +pos,val,2430,POS-C016464,COc1cc(NC(=S)NCc2cccnc2)c(OC)cc1Cl,[M+H]+,457152,457154,338.07245,61,20.0,COc1cc(NC(=S)NCc2cccnc2)c(OC)cc1Cl,4 +pos,val,2431,POS-C016469,COc1cc(NCC(O)CS(=O)(=O)O)cc(OC)c1,[M+H]+,18378,18380,292.08493,80,20.0,COc1cc(OC)cc(NCC(O)CS(=O)(=O)O)c1,4 +pos,val,2432,POS-C016473,COc1cc(NS(=O)(=O)c2c(C)c(C)cc(C)c2C)cc(OC)c1,[M+H]+,476006,476008,350.14205,30,45.0,COc1cc(NS(=O)(=O)c2c(C)c(C)cc(C)c2C)cc(OC)c1,4 +pos,val,2433,POS-C016478,COc1cc(NS(=O)(=O)c2ccc(N)cc2)ncn1,[M+H]+,13740,13742,281.07029,29,60.0,COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1,12 +pos,val,2434,POS-C016479,COc1cc(NS(=O)(=O)c2ccc3c(c2)OCCO3)ccc1N1CCCCC1=O,[M+H]+,287380,287382,419.12713,14,20.0,COc1cc(NS(=O)(=O)c2ccc3c(c2)OCCO3)ccc1N1CCCCC1=O,7 +pos,val,2435,POS-C016489,COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)NC(=O)C(C)(C)O4)n2)cc(OC)c1OC,[M+H]+,490135,490137,471.17867,71,20.0,COc1cc(Nc2ncc(F)c(Nc3nc4c(cc3)OC(C)(C)C(=O)N4)n2)cc(OC)c1OC,7 +pos,val,2436,POS-C016500,COc1cc(O)c(C(=O)O)c(-c2c(C)cc(C(=O)O)oc2=O)c1,[M+H]+,84847,84849,321.06049,7,20.0,COc1cc(-c2c(C)cc(C(=O)O)oc2=O)c(C(=O)O)c(O)c1,3 +pos,val,2437,POS-C016505,COc1cc(O)c(CC=C(C)C)c2c1C(=O)CC(c1ccc(O)cc1)O2,[M+H]+,314772,314774,355.154,33,60.0,COc1cc(O)c(CC=C(C)C)c2c1C(=O)CC(c1ccc(O)cc1)O2,7 +pos,val,2438,POS-C016507,COc1cc(O)c(CCO)c2c1C(=O)C[C@@H](C)O2,[M+H]+,46291,46293,253.10705,150,20.0,COc1c2C(=O)C[C@@H](C)Oc2c(CCO)c(O)c1,4 +pos,val,2439,POS-C016514,COc1cc(O)c2c(=O)c(O)c(-c3ccc(O)cc3)oc2c1,[M+H]+,461131,461133,301.07066,16,60.0,COc1cc(O)c2c(=O)c(O)c(-c3ccc(O)cc3)oc2c1,4 +pos,val,2440,POS-C016525,COc1cc(O)c2c(=O)c(OC3OC(CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H]4O)C(O)C(O)C3O)c(-c3ccc(O)cc3)oc2c1,[M+H]+,414066,414068,755.23931,18,15.0,COc1cc(O)c2c(=O)c(OC3OC(CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H]4O)C(O)C(O)C3O)c(-c3ccc(O)cc3)oc2c1,4 +pos,val,2441,POS-C016526,COc1cc(O)c2c(=O)c(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(-c3ccc(O)c(O)c3)oc2c1OC(C)=O,[M+H]+,365992,365994,521.12897,53,15.0,COc1c(OC(C)=O)c2c(c(O)c1)c(=O)c(O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)c(-c1cc(O)c(O)cc1)o2,4 +pos,val,2442,POS-C016546,COc1cc(O)c2c(=O)cc(C)oc2c1,[M+H]+,504059,504061,207.06518,6,20.0,COc1cc(O)c2c(=O)cc(C)oc2c1,5 +pos,val,2443,POS-C016554,COc1cc(O)cc(O)c1C(=O)/C=C/c1ccc(O)cc1,[M+H]+,122171,122173,287.0914,12,30.0,COc1cc(O)cc(O)c1C(=O)/C=C/c1ccc(O)cc1,4 +pos,val,2444,POS-C016556,COc1cc(O)cc(O)c1CCC(=O)c1ccc(O)cc1,[M+H]+,129069,129071,289.10705,13,15.0,COc1cc(O)cc(O)c1CCC(=O)c1ccc(O)cc1,4 +pos,val,2445,POS-C016561,COc1cc(O)cc2oc3cc(O)ccc3c(=O)c12,[M+H]+,55854,55856,259.0601,53,20.0,COc1c2c(=O)c3c(cc(O)cc3)oc2cc(O)c1,4 +pos,val,2446,POS-C016563,COc1cc(O)cc2occ(-c3ccc(O)cc3O)c(=O)c12,[M+H]+,461068,461070,301.07066,104,60.0,COc1c2c(=O)c(-c3c(O)cc(O)cc3)coc2cc(O)c1,4 +pos,val,2447,POS-C016566,COc1cc(O)ccc1C(=O)/C=C/c1ccc(O)cc1,[M+H]+,121987,121989,271.09648,19,30.0,COc1c(C(=O)/C=C/c2ccc(O)cc2)ccc(O)c1,15 +pos,val,2448,POS-C016567,COc1cc(O)ccc1C1Nc2ccccc2-c2cc(C)nn21,[M+H]+,206978,206980,308.13935,8,20.0,COc1cc(O)ccc1C1Nc2ccccc2-c2cc(C)nn21,4 +pos,val,2449,POS-C016573,COc1cc(OC)c(/C=C/S(=O)(=O)Cc2ccc(OC)c(OP(=O)(O)O)c2)c(OC)c1,[M+H]+,263611,263613,475.08223,9,15.0,COc1cc(OC)c(/C=C/S(=O)(=O)Cc2cc(OP(=O)(O)O)c(OC)cc2)c(OC)c1,7 +pos,val,2450,POS-C016592,COc1cc(OC)c(NC(=O)c2cccc3ccccc23)cc1Cl,[M+H]+,241114,241116,342.08915,6,30.0,COc1cc(OC)c(NC(=O)c2cccc3ccccc23)cc1Cl,4 +pos,val,2451,POS-C016594,COc1cc(OC)c(OC)cc1/C=N/NC(=O)Cc1cccs1,[M+H]+,135202,135204,335.106,150,20.0,COc1cc(OC)c(OC)cc1/C=N/NC(=O)Cc1cccs1,6 +pos,val,2452,POS-C016598,COc1cc(OC)c(OC)cc1CNCC1OCCc2ccccc21,[M+H]+,296100,296102,344.18563,50,60.0,COc1cc(OC)c(OC)cc1CNCC1OCCc2ccccc21,7 +pos,val,2453,POS-C016607,COc1cc(OC)c2c(=O)cc(-c3cc(OC)c(OC)c(OC)c3)oc2c1,[M+H]+,482510,482512,373.12818,49,60.0,COc1cc(OC)c2c(=O)cc(-c3cc(OC)c(OC)c(OC)c3)oc2c1,7 +pos,val,2454,POS-C016614,COc1cc(OC)c2c(=O)nc(-c3cc(C)c(OCCO)c(C)c3)[nH]c2c1,[M+H]+,483442,483444,371.16015,56,20.0,COc1cc2c(c(OC)c1)c(=O)nc(-c1cc(C)c(OCCO)c(C)c1)[nH]2,4 +pos,val,2455,POS-C016615,COc1cc(OC)c2c(=O)oc(CC(C)O)cc2c1,[M+H]+,67733,67735,265.10705,150,20.0,COc1cc(OC)c2c(=O)oc(CC(C)O)cc2c1,4 +pos,val,2456,POS-C016620,COc1cc(OC)c2c(C)c(CC(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)c(=O)oc2c1,[M+H]+,375891,375893,465.16563,17,15.0,COc1cc2c(c(OC)c1)c(C)c(CC(=O)N[C@H](Cc1c[nH]c3ccccc13)C(=O)O)c(=O)o2,4 +pos,val,2457,POS-C016622,COc1cc(OC)c2c(c1)OC(c1ccc(OC)c(OC)c1)C(O)C2,[M+H]+,260980,260982,347.14891,65,20.0,COc1cc2c(CC(O)C(c3cc(OC)c(OC)cc3)O2)c(OC)c1,4 +pos,val,2458,POS-C016635,COc1cc(OC)cc(-n2c(N)c(-c3nc4ccccc4n3C)c3nc4ccccc4nc32)c1,[M+H]+,383737,383739,451.1877,3,20.0,COc1cc(-n2c(N)c(-c3nc4ccccc4n3C)c3nc4ccccc4nc32)cc(OC)c1,5 +pos,val,2459,POS-C016637,COc1cc(OC)cc(C(=O)N(C)C2CN(c3ccc(C)nn3)C2)c1,[M+H]+,225929,225931,343.17647,5,20.0,COc1cc(OC)cc(C(=O)N(C)C2CN(c3ccc(C)nn3)C2)c1,7 +pos,val,2460,POS-C016649,COc1cc(OC)cc(C(=O)NCC(c2ccco2)c2ccco2)c1,[M+H]+,251073,251075,342.1336,22,60.0,COc1cc(OC)cc(C(=O)NCC(c2ccco2)c2ccco2)c1,7 +pos,val,2461,POS-C016651,COc1cc(OC)cc(C(=O)NCC2(O)CCc3ccccc3C2)c1,[M+H]+,291397,291399,342.16998,36,60.0,COc1cc(OC)cc(C(=O)NCC2(O)CCc3ccccc3C2)c1,4 +pos,val,2462,POS-C016655,COc1cc(OC)cc(C(=O)NCCCS(=O)(=O)N2CCN(c3ccccc3)CC2)c1,[M+H]+,344543,344545,448.19007,27,60.0,COc1cc(OC)cc(C(=O)NCCCS(=O)(=O)N2CCN(c3ccccc3)CC2)c1,7 +pos,val,2463,POS-C016657,COc1cc(OC)cc(C(=O)NCCOc2ccc(-c3cccs3)nn2)c1,[M+H]+,249641,249643,386.1169,60,20.0,COc1cc(OC)cc(C(=O)NCCOc2nnc(-c3cccs3)cc2)c1,4 +pos,val,2464,POS-C016661,COc1cc(OC)cc(C(=O)NCc2ccc(-c3ccoc3)nc2)c1,[M+H]+,246644,246646,339.13393,8,20.0,COc1cc(OC)cc(C(=O)NCc2ccc(-c3ccoc3)nc2)c1,7 +pos,val,2465,POS-C016662,COc1cc(OC)cc(C(=O)NCc2ccnc(N3CCCC3)n2)c1,[M+H]+,225935,225937,343.17647,5,20.0,COc1cc(OC)cc(C(=O)NCc2ccnc(N3CCCC3)n2)c1,7 +pos,val,2466,POS-C016668,COc1cc(OC)cc(C(=O)Nc2ccc3c(c2)COC3=O)c1,[M+H]+,466342,466344,314.1023,14,20.0,COc1cc(OC)cc(C(=O)Nc2ccc3c(c2)COC3=O)c1,4 +pos,val,2467,POS-C016690,COc1cc(OC)nc(NC(=O)Cc2c(Cl)cccc2Cl)n1,[M+H]+,58704,58706,342.04067,43,60.0,COc1cc(OC)nc(NC(=O)Cc2c(Cl)cccc2Cl)n1,4 +pos,val,2468,POS-C016700,COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(CCC(=O)OC[C@H]2O[C@@H](Oc3cc(OC)c(C4OC(=O)C(C)(O)C4O)cc3CCC(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)cc1C1OC(=O)C(C)(O)C1O,[M+H]+,420724,420726,959.30269,3,20.0,COc1c(C2OC(=O)C(C)(O)C2O)cc(CCC(=O)OC[C@H]2O[C@@H](Oc3cc(OC)c(C4OC(=O)C(C)(O)C4O)cc3CCC(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1,1 +pos,val,2469,POS-C016701,COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(-c3ccc(O)c(O)c3)cc(=O)oc2c1,[M+H]+,334907,334909,463.12349,14,30.0,COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(-c3cc(O)c(O)cc3)cc(=O)oc2c1,4 +pos,val,2470,POS-C016706,COc1cc(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1,[M+H]+,552400,552402,579.17083,15,20.0,COc1cc(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1,7 +pos,val,2471,POS-C016709,COc1cc(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c2c(O)c3c(=O)cc(C)oc3cc2c1,[M+H]+,394934,394936,597.1814,42,20.0,COc1cc(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c2c(O)c3c(=O)cc(C)oc3cc2c1,7 +pos,val,2472,POS-C016718,COc1cc(S(=O)(=O)N2CCN(c3cc(-n4ccnc4C)ncn3)CC2)c(C)cc1C,[M+H]+,543343,543345,443.18599,129,20.0,COc1cc(S(=O)(=O)N2CCN(c3cc(-n4ccnc4C)ncn3)CC2)c(C)cc1C,5 +pos,val,2473,POS-C016729,COc1cc([C@@H]2c3cc4c(cc3C[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O,[M+H]+,309804,309806,385.12818,26,20.0,COc1cc([C@@H]2c3cc4c(cc3C[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O,4 +pos,val,2474,POS-C016731,COc1cc([C@@H]2c3cc4c(cc3[C@@H](O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC,[M+H]+,335186,335188,415.13874,6,15.0,COc1cc([C@@H]2c3cc4c(cc3[C@@H](O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC,7 +pos,val,2475,POS-C016737,COc1cc([C@H]2Oc3c(OC)cc4ccc(=O)oc4c3O[C@@H]2CO)ccc1O,[M+H]+,278958,278960,387.10744,63,60.0,COc1cc([C@H]2Oc3c(OC)cc4ccc(=O)oc4c3O[C@@H]2CO)ccc1O,7 +pos,val,2476,POS-C016752,COc1cc2c(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)cc3oc2cc1O,[M+H]+,283784,283786,437.10784,63,60.0,COc1cc2c(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)cc3oc2cc1O,7 +pos,val,2477,POS-C016754,COc1cc2c(=O)c3c(O)c([C@@H]4O[C@H](CO[C@@H]5OC[C@](O)(CO)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)c(O)cc3oc2cc1O,[M+H]+,495179,495181,569.1501,13,15.0,COc1c(O)cc2oc3c(c(O)c([C@@H]4O[C@H](CO[C@@H]5OC[C@](O)(CO)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)c(O)c3)c(=O)c2c1,7 +pos,val,2478,POS-C016758,COc1cc2c(NC3CCN(C(C)C)CC3)nc(N3CCC(F)(F)CC3)nc2cc1OCCCN1CCCC1,[M+H]+,404423,404425,547.35666,5,45.0,COc1c(OCCCN2CCCC2)cc2nc(N3CCC(F)(F)CC3)nc(NC3CCN(C(C)C)CC3)c2c1,4 +pos,val,2479,POS-C016765,COc1cc2c(N[C@H](C)c3ccccn3)c(C(N)=O)cnc2cc1Cl,[M+H]+,205891,205893,357.11128,38,60.0,COc1cc2c(N[C@H](C)c3ccccn3)c(C(N)=O)cnc2cc1Cl,7 +pos,val,2480,POS-C016792,COc1cc2c(c3c1C(=O)CC(c1ccccc1)O3)C1C(O2)C1(C)C,[M+H]+,309730,309732,337.14344,38,20.0,COc1c2C(=O)CC(c3ccccc3)Oc2c2c(c1)OC1C2C1(C)C,7 +pos,val,2481,POS-C016800,COc1cc2c(cc1C(=O)NCCc1c[nH]c3ccccc13)OCCCO2,[M+H]+,542210,542212,367.16523,68,20.0,COc1cc2c(cc1C(=O)NCCc1c[nH]c3ccccc13)OCCCO2,7 +pos,val,2482,POS-C016802,COc1cc2c(cc1CC=C(C)C)C(=O)C[C@@H](c1ccc(O)cc1)O2,[M+H]+,487102,487104,339.15909,88,60.0,COc1cc2c(cc1CC=C(C)C)C(=O)C[C@@H](c1ccc(O)cc1)O2,12 +pos,val,2483,POS-C016806,COc1cc2c(cc1F)CCC2NC(=O)Cn1c(C)nc2ccccc2c1=O,[M+H]+,308198,308200,382.15615,40,20.0,COc1c(F)cc2CCC(NC(=O)Cn3c(C)nc4ccccc4c3=O)c2c1,7 +pos,val,2484,POS-C016808,COc1cc2c(cc1N1C[C@@H](C)N[C@@H](C)C1)N(C(=O)c1ccc(-c3ccc(-c4noc(C)n4)cc3C)cc1)CC2,[M+H]+,410566,410568,538.28127,5,45.0,COc1c(N2C[C@@H](C)N[C@@H](C)C2)cc2c(c1)CCN2C(=O)c1ccc(-c2c(C)cc(-c3noc(C)n3)cc2)cc1,5 +pos,val,2485,POS-C016817,COc1cc2c(cc1O)C1(OC)Cc3ccc4c(c3C1N(C)CC2)OCO4,[M+H]+,316687,316689,370.1649,32,30.0,COc1c(O)cc2c(c1)CCN(C)C1c3c(ccc4c3OCO4)CC21OC,7 +pos,val,2486,POS-C016828,COc1cc2c(cc1O)[C@H](Cc1ccc(O)cc1)NCC2,[M+H]+,177993,177995,286.14377,150,20.0,COc1cc2c(cc1O)[C@H](Cc1ccc(O)cc1)NCC2,7 +pos,val,2487,POS-C016836,COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2,[M+H]+,369865,369867,380.22202,65,45.0,COc1c(OC)cc2C(=O)C(CC3CCN(Cc4ccccc4)CC3)Cc2c1,31 +pos,val,2488,POS-C016844,COc1cc2c(cc1OC)C(CC(=O)O)NCC2,[M+H]+,47928,47930,252.12303,33,20.0,COc1cc2c(cc1OC)C(CC(=O)O)NCC2,7 +pos,val,2489,POS-C016846,COc1cc2c(cc1OC)C(NC(=O)c1cc(C(C)C)[nH]n1)CC2,[M+H]+,228474,228476,330.18122,56,20.0,COc1cc2c(cc1OC)C(NC(=O)c1cc(C(C)C)[nH]n1)CC2,4 +pos,val,2490,POS-C016862,COc1cc2c(cc1OC)C1Oc3c(cc(OC)c(OC)c3OC)C1CO2,[M+H]+,288432,288434,375.14383,65,60.0,COc1c(OC)cc2c(c1)OCC1c3cc(OC)c(OC)c(OC)c3OC21,7 +pos,val,2491,POS-C016863,COc1cc2c(cc1OC)CC(=O)N(CCC(=O)NC(c1nc3ccccc3[nH]1)C(C)C)C=C2,[M+H]+,387304,387306,463.23398,17,30.0,COc1cc2c(cc1OC)CC(=O)N(CCC(=O)NC(c1nc3c(cccc3)[nH]1)C(C)C)C=C2,7 +pos,val,2492,POS-C016877,COc1cc2c(cc1OC)CN(C(=O)c1cc3c(nn1)CCCC3)CC2,[M+H]+,289799,289801,354.18122,8,20.0,COc1cc2c(cc1OC)CN(C(=O)c1cc3c(nn1)CCCC3)CC2,7 +pos,val,2493,POS-C016878,COc1cc2c(cc1OC)CN(C(=O)c1cccc(C)c1C)CC2,[M+H]+,291128,291130,326.17507,56,20.0,COc1cc2c(cc1OC)CN(C(=O)c1cccc(C)c1C)CC2,7 +pos,val,2494,POS-C016881,COc1cc2c(cc1OC)CN(C1CCN(C3CC3)C1=O)CC2,[M+H]+,230873,230875,317.18597,132,20.0,COc1cc2c(cc1OC)CN(C1CCN(C3CC3)C1=O)CC2,4 +pos,val,2495,POS-C016883,COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cc(OC)c(OC)cc3NC(=O)c3cnc4ccccc4c3)cc1)CC2,[M+H]+,417715,417717,647.28641,71,20.0,COc1c(OC)cc2CN(CCc3ccc(NC(=O)c4cc(OC)c(OC)cc4NC(=O)c4cc5ccccc5nc4)cc3)CCc2c1,9 +pos,val,2496,POS-C016884,COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cccc4c(=O)c5cccc(OC)c5[nH]c34)cc1)CC2,[M+H]+,413717,413719,564.2493,150,20.0,COc1c(OC)cc2CN(CCc3ccc(NC(=O)c4c5[nH]c6c(OC)cccc6c(=O)c5ccc4)cc3)CCc2c1,12 +pos,val,2497,POS-C016887,COc1cc2c(cc1OC)CN(Cc1cn3ccccc3n1)CC2,[M+H]+,256072,256074,324.17065,103,20.0,COc1cc2c(cc1OC)CN(Cc1cn3ccccc3n1)CC2,7 +pos,val,2498,POS-C016891,COc1cc2c(cc1OC)CN(c1ccc3nnc(C)n3n1)CC2,[M+H]+,177516,177518,326.16115,37,20.0,COc1cc2c(cc1OC)CN(c1ccc3nnc(C)n3n1)CC2,7 +pos,val,2499,POS-C016894,COc1cc2c(cc1OC)CN(c1cnc3ccccc3n1)CC2,[M+H]+,249395,249397,322.155,16,20.0,COc1cc2c(cc1OC)CN(c1cnc3ccccc3n1)CC2,4 +pos,val,2500,POS-C016909,COc1cc2c(cc1OC)[C@@H]1[C@H](O)[C@@H](OC)C=C3CCN(C2)[C@H]31,[M+H]+,229889,229891,318.16998,100,45.0,COc1c(OC)cc2c(c1)CN1CCC3=C[C@H](OC)[C@@H](O)[C@@H]2[C@@H]31,7 +pos,val,2501,POS-C016916,COc1cc2c(cc1OCCCN1CCCC1)N=C(N)C21CCC1,[M+H]+,270101,270103,330.2176,9,30.0,COc1c(OCCCN2CCCC2)cc2N=C(N)C3(CCC3)c2c1,4 +pos,val,2502,POS-C016930,COc1cc2cc(Oc3ccc4ccc(=O)oc4c3)c(=O)oc2cc1OC1OC(COC(=O)CC(C)(O)CC(=O)O)C(O)C(O)C1O,[M+H]+,408654,408656,659.16066,39,60.0,COc1c(OC2OC(COC(=O)CC(C)(O)CC(=O)O)C(O)C(O)C2O)cc2oc(=O)c(Oc3cc4c(cc3)ccc(=O)o4)cc2c1,7 +pos,val,2503,POS-C016945,COc1cc2ccc(=O)oc2cc1O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](OC(C)=O)[C@H]1O,[M+H]+,370695,370697,543.17083,18,20.0,COc1c(O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](OC(C)=O)[C@H]2O)cc2oc(=O)ccc2c1,7 +pos,val,2504,POS-C016948,COc1cc2ccccc2cc1C(=O)N1CC(n2nccn2)C1,[M+H]+,467120,467122,309.1346,18,20.0,COc1cc2ccccc2cc1C(=O)N1CC(n2nccn2)C1,7 +pos,val,2505,POS-C016960,COc1cc2nc(N(C)CCCNC(=O)C3CCCO3)nc(N)c2cc1OC,[M+H]+,270715,270717,390.21358,30,45.0,COc1c(OC)cc2c(N)nc(N(C)CCCNC(=O)C3CCCO3)nc2c1,28 +pos,val,2506,POS-C016965,COc1cc2nc(N3CCN(C(=O)OCc4ccccc4)[C@H](C(=O)NC(C)(C)C)C3)nc(N)c2cc1OC,[M+H]+,395410,395412,523.26634,139,20.0,COc1c(OC)cc2c(N)nc(N3CCN(C(=O)OCc4ccccc4)[C@H](C(=O)NC(C)(C)C)C3)nc2c1,5 +pos,val,2507,POS-C016970,COc1cc2nc(NC3CC3)nc(NC3CCN(C(C)C)CC3)c2cc1OC,[M+H]+,326523,326525,386.25505,39,20.0,COc1c(OC)cc2c(NC3CCN(C(C)C)CC3)nc(NC3CC3)nc2c1,4 +pos,val,2508,POS-C016977,COc1cc2nccc(Nc3cccc(Oc4ccccc4)c3)c2cc1OC,[M+H]+,349158,349160,373.15467,4,20.0,COc1cc2nccc(Nc3cc(Oc4ccccc4)ccc3)c2cc1OC,5 +pos,val,2509,POS-C016980,COc1cc2nccc(Oc3ccc(NC(=O)NC4CC4)c(Cl)c3)c2cc1C(N)=O,[M+H]+,306451,306453,427.11676,32,60.0,COc1cc2nccc(Oc3cc(Cl)c(NC(=O)NC4CC4)cc3)c2cc1C(N)=O,27 +pos,val,2510,POS-C016981,COc1cc2nccc(Oc3ccc(NC(=O)Nc4cc(C)on4)c(Cl)c3)c2cc1OC,[M+H]+,330032,330034,455.11167,8,20.0,COc1cc2nccc(Oc3cc(Cl)c(NC(=O)Nc4noc(C)c4)cc3)c2cc1OC,19 +pos,val,2511,POS-C016984,COc1cc2nccc(Oc3ccc(NC(=O)c4cn(C(C)C)c(=O)n(-c5ccc(F)cc5)c4=O)cc3F)c2cc1OC,[M+H]+,408294,408296,589.18932,21,20.0,COc1cc2nccc(Oc3c(F)cc(NC(=O)c4cn(C(C)C)c(=O)n(-c5ccc(F)cc5)c4=O)cc3)c2cc1OC,3 +pos,val,2512,POS-C016985,COc1cc2ncn(-c3cc(OCc4ccccc4C(F)(F)F)c(C(N)=O)s3)c2cc1OC,[M+H]+,489072,489074,478.10429,34,60.0,COc1c(OC)cc2c(c1)ncn2-c1cc(OCc2ccccc2C(F)(F)F)c(C(N)=O)s1,8 +pos,val,2513,POS-C017000,COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1,[M+H]+,490297,490299,447.15937,11,60.0,COc1c(OCCCN2CCOCC2)cc2c(Nc3cc(Cl)c(F)cc3)ncnc2c1,15 +pos,val,2514,POS-C017016,COc1cc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c(O)c1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,[M+H]+,334958,334960,463.12349,58,20.0,COc1cc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c(O)c1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,7 +pos,val,2515,POS-C017031,COc1cc2oc(=O)ccc2c(OC)c1C[C@H](O)C(C)(C)O,[M+H]+,144624,144626,309.13326,41,20.0,COc1cc2oc(=O)ccc2c(OC)c1C[C@H](O)C(C)(C)O,4 +pos,val,2516,POS-C017046,COc1ccc(-c2c(-c3ccc(C#N)c(F)c3)nc(N3CCC(N)CC3)n(C)c2=O)cc1F,[M+H]+,364382,364384,452.18926,4,20.0,COc1c(F)cc(-c2c(-c3cc(F)c(C#N)cc3)nc(N3CCC(N)CC3)n(C)c2=O)cc1,7 +pos,val,2517,POS-C017052,COc1ccc(-c2c(C)nn3c2NC(=O)CCC3=O)cc1S(=O)(=O)N1CCOCC1,[M+H]+,260600,260602,435.13328,61,60.0,COc1ccc(-c2c(C)nn3c2NC(=O)CCC3=O)cc1S(=O)(=O)N1CCOCC1,7 +pos,val,2518,POS-C017070,COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1,[M+H]+,351679,351681,491.1184,150,20.0,COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1,7 +pos,val,2519,POS-C017071,COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1,[M+H]+,547122,547124,477.13914,106,20.0,COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1,7 +pos,val,2520,POS-C017074,COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](OC(C)=O)[C@H]5OC(C)=O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1,[M+H]+,554699,554701,707.21818,150,20.0,COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](OC(C)=O)[C@H]5OC(C)=O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1,7 +pos,val,2521,POS-C017078,COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1,[M+H]+,118029,118031,285.07575,150,20.0,COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1,5 +pos,val,2522,POS-C017085,COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)cc3o2)cc1,[M+H]+,489981,489983,447.12857,8,20.0,COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)cc3o2)cc1,6 +pos,val,2523,POS-C017101,COc1ccc(-c2cc(=O)n3c4ccccc4n(CC(=O)Nc4ccc5c(c4)OCO5)c3n2)cc1,[M+H]+,383349,383351,469.15065,7,20.0,COc1ccc(-c2cc(=O)n3c4ccccc4n(CC(=O)Nc4cc5c(cc4)OCO5)c3n2)cc1,4 +pos,val,2524,POS-C017107,COc1ccc(-c2cc(C(=O)Nc3cnn(C)c3)n(C)n2)cc1,[M+H]+,131859,131861,312.1455,36,45.0,COc1ccc(-c2cc(C(=O)Nc3cnn(C)c3)n(C)n2)cc1,7 +pos,val,2525,POS-C017109,COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N(C)Cc4cnn(C)c4C)cc3n2)cc1OC,[M+H]+,352069,352071,489.18565,11,60.0,COc1c(OC)cc(-c2nc3cc(C(=O)N(C)Cc4c(C)n(C)nc4)nn3c(C(F)(F)F)c2)cc1,7 +pos,val,2526,POS-C017110,COc1ccc(-c2cc(C(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1F,[M+H]+,159311,159313,398.07807,11,20.0,COc1c(F)cc(-c2cc(C(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1,3 +pos,val,2527,POS-C017111,COc1ccc(-c2cc(C(O)C3CCCCN3)c3ccccc3n2)cc1,[M+H]+,337457,337459,349.19105,6,20.0,COc1ccc(-c2nc3ccccc3c(C(O)C3CCCCN3)c2)cc1,7 +pos,val,2528,POS-C017117,COc1ccc(-c2cc(Nc3ccnc(N4CCOCC4)n3)on2)cc1,[M+H]+,529755,529757,354.15607,58,20.0,COc1ccc(-c2noc(Nc3nc(N4CCOCC4)ncc3)c2)cc1,7 +pos,val,2529,POS-C017126,COc1ccc(-c2cc3nc4c(c(=O)n3[nH]2)CCN(C(=O)NCC2CCCO2)C4)cc1,[M+H]+,340161,340163,424.19793,53,60.0,COc1ccc(-c2cc3nc4c(c(=O)n3[nH]2)CCN(C(=O)NCC2CCCO2)C4)cc1,4 +pos,val,2530,POS-C017128,COc1ccc(-c2cc3nc4c(c(=O)n3[nH]2)CCN(S(=O)(=O)c2cccs2)C4)cc1,[M+H]+,481971,481973,443.08422,150,20.0,COc1ccc(-c2cc3nc4c(CCN(S(=O)(=O)c5cccs5)C4)c(=O)n3[nH]2)cc1,4 +pos,val,2531,POS-C017152,COc1ccc(-c2ccc(N3CCN(C(=O)c4cccc(F)c4)CC3)nn2)cc1,[M+H]+,332684,332686,393.17213,12,20.0,COc1ccc(-c2ccc(N3CCN(C(=O)c4cccc(F)c4)CC3)nn2)cc1,7 +pos,val,2532,POS-C017159,COc1ccc(-c2ccc3ncc4c(c3c2)n(-c2ccc(N3CCNCC3)c(C(F)(F)F)c2)c(=O)n4C)cn1,[M+H]+,397935,397937,535.20639,29,60.0,COc1ncc(-c2cc3c4c(cnc3cc2)n(C)c(=O)n4-c2cc(C(F)(F)F)c(N3CCNCC3)cc2)cc1,4 +pos,val,2533,POS-C017160,COc1ccc(-c2cccc(C(=O)N(C)C)c2)cc1S(=O)(=O)Nc1cccc(NCCNC(=O)c2cccc(C)c2)c1,[M+H]+,410538,410540,587.23227,29,60.0,COc1c(S(=O)(=O)Nc2cccc(NCCNC(=O)c3cccc(C)c3)c2)cc(-c2cc(C(=O)N(C)C)ccc2)cc1,7 +pos,val,2534,POS-C017164,COc1ccc(-c2ccnc(-c3ccc(C(N)=O)cc3)n2)cc1,[M+H]+,527603,527605,306.1237,22,45.0,COc1ccc(-c2ccnc(-c3ccc(C(N)=O)cc3)n2)cc1,7 +pos,val,2535,POS-C017173,COc1ccc(-c2cn3c(CC(=O)Nc4ccc(OC)c(Cl)c4)csc3n2)cc1,[M+H]+,304903,304905,428.08302,58,60.0,COc1ccc(-c2cn3c(CC(=O)Nc4ccc(OC)c(Cl)c4)csc3n2)cc1,5 +pos,val,2536,POS-C017176,COc1ccc(-c2cnc(C(=O)NCc3cccs3)o2)cc1,[M+H]+,121206,121208,315.07979,17,15.0,COc1ccc(-c2cnc(C(=O)NCc3cccs3)o2)cc1,4 +pos,val,2537,POS-C017219,COc1ccc(-c2n[nH]c(C)c2-c2ccccc2OC)c(O)c1,[M+H]+,210391,210393,311.13902,86,20.0,COc1ccc(-c2n[nH]c(C)c2-c2ccccc2OC)c(O)c1,7 +pos,val,2538,POS-C017229,COc1ccc(-c2nc(C)c(Cl)c(OCCCN3CCCCC3)n2)cc1,[M+H]+,296146,296148,376.17863,9,20.0,COc1ccc(-c2nc(C)c(Cl)c(OCCCN3CCCCC3)n2)cc1,7 +pos,val,2539,POS-C017238,COc1ccc(-c2nc(CCn3c(C)nc4ccccc43)no2)cc1,[M+H]+,247020,247022,335.15025,67,60.0,COc1ccc(-c2nc(CCn3c(C)nc4ccccc43)no2)cc1,7 +pos,val,2540,POS-C017240,COc1ccc(-c2nc(CNC(=O)C3CCOC3)no2)cc1,[M+H]+,97018,97020,304.12918,26,30.0,COc1ccc(-c2nc(CNC(=O)C3CCOC3)no2)cc1,7 +pos,val,2541,POS-C017245,COc1ccc(-c2nc(N3CCCC(C)C3)c3ccccc3n2)cc1,[M+H]+,315556,315558,334.19139,20,60.0,COc1ccc(-c2nc(N3CCCC(C)C3)c3ccccc3n2)cc1,4 +pos,val,2542,POS-C017246,COc1ccc(-c2nc(N3CCN(C4CCCCC4)CC3)c3ccccc3n2)cc1,[M+H]+,379916,379918,403.24924,37,60.0,COc1ccc(-c2nc(N3CCN(C4CCCCC4)CC3)c3ccccc3n2)cc1,5 +pos,val,2543,POS-C017247,COc1ccc(-c2nc(N3CCN(CCO)CC3)c3c4c(sc3n2)CCCC4)cc1,[M+H]+,357901,357903,425.20057,64,20.0,COc1ccc(-c2nc(N3CCN(CCO)CC3)c3c4c(sc3n2)CCCC4)cc1,7 +pos,val,2544,POS-C017248,COc1ccc(-c2nc(N3CCOCC3)c3sc(CN(C)c4ncc(C(=O)NO)cn4)cc3n2)cn1,[M+H]+,354132,354134,509.1714,11,45.0,COc1ncc(-c2nc(N3CCOCC3)c3sc(CN(C)c4ncc(C(=O)NO)cn4)cc3n2)cc1,5 +pos,val,2545,POS-C017265,COc1ccc(-c2ncc(C(=O)O)s2)cc1,[M+H]+,21366,21368,236.03759,13,20.0,COc1ccc(-c2ncc(C(=O)O)s2)cc1,7 +pos,val,2546,POS-C017268,COc1ccc(-c2ncnc(N3CC(N(C)S(=O)(=O)c4c(C)n[nH]c4C)C3)c2F)cc1,[M+H]+,289195,289197,447.16091,17,45.0,COc1ccc(-c2ncnc(N3CC(N(C)S(=O)(=O)c4c(C)n[nH]c4C)C3)c2F)cc1,7 +pos,val,2547,POS-C017270,COc1ccc(-c2ncnc(N3CCN(C(=O)NC4CCOCC4)CC3)c2F)cc1,[M+H]+,487957,487959,416.20924,150,20.0,COc1ccc(-c2ncnc(N3CCN(C(=O)NC4CCOCC4)CC3)c2F)cc1,7 +pos,val,2548,POS-C017272,COc1ccc(-c2ncnc(N3CCN(Cc4c5c(nn4C)CCCC5)CC3)c2F)cc1,[M+H]+,369362,369364,437.24596,11,30.0,COc1ccc(-c2ncnc(N3CCN(Cc4c5c(nn4C)CCCC5)CC3)c2F)cc1,15 +pos,val,2549,POS-C017273,COc1ccc(-c2ncnc(N3CCN(Cc4nc5ccccc5[nH]4)CC3)c2F)cc1,[M+H]+,352287,352289,419.19901,22,60.0,COc1ccc(-c2ncnc(N3CCN(Cc4nc5ccccc5[nH]4)CC3)c2F)cc1,4 +pos,val,2550,POS-C017274,COc1ccc(-c2ncnc(N3CCN(S(=O)(=O)c4cccnc4)CC3)c2F)cc1,[M+H]+,281962,281964,430.13437,8,45.0,COc1ccc(-c2ncnc(N3CCN(S(=O)(=O)c4cccnc4)CC3)c2F)cc1,3 +pos,val,2551,POS-C017275,COc1ccc(-c2ncnc(N3CCN(c4nccn5nc(C)cc45)CC3)c2F)cc1,[M+H]+,333904,333906,420.19426,6,20.0,COc1ccc(-c2ncnc(N3CCN(c4nccn5nc(C)cc45)CC3)c2F)cc1,4 +pos,val,2552,POS-C017277,COc1ccc(-c2nnc(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3Cl)o2)cc1,[M+H]+,538773,538775,449.10448,7,20.0,COc1ccc(-c2nnc(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3Cl)o2)cc1,7 +pos,val,2553,POS-C017288,COc1ccc(-c2nnc(N3CCCCC3)c3ccccc23)cc1,[M+H]+,538884,538886,320.17574,150,20.0,COc1ccc(-c2nnc(N3CCCCC3)c3ccccc23)cc1,10 +pos,val,2554,POS-C017291,COc1ccc(-c2nnc(SC)n2-c2ccccc2)cc1OC,[M+H]+,167391,167393,328.11142,7,20.0,COc1ccc(-c2nnc(SC)n2-c2ccccc2)cc1OC,7 +pos,val,2555,POS-C017298,COc1ccc(-c2nnc3n2CCN(C(=O)C2CCCNC2)C3)cc1,[M+H]+,229394,229396,342.19245,14,20.0,COc1ccc(-c2nnc3n2CCN(C(=O)C2CCCNC2)C3)cc1,4 +pos,val,2556,POS-C017299,COc1ccc(-c2nnc3n2CCN(Cc2cn(C)nc2C)C3)cc1,[M+H]+,226273,226275,339.19279,14,45.0,COc1ccc(-c2nnc3CN(Cc4cn(C)nc4C)CCn32)cc1,7 +pos,val,2557,POS-C017302,COc1ccc(-c2nnc3sc(Cc4cccs4)nn23)cc1,[M+H]+,84404,84406,329.05253,25,60.0,COc1ccc(-c2nnc3sc(Cc4cccs4)nn23)cc1,7 +pos,val,2558,POS-C017303,COc1ccc(-c2noc(-c3cc(-c4cccnc4)on3)n2)cc1,[M+H]+,157025,157027,321.09822,129,20.0,COc1ccc(-c2noc(-c3noc(-c4cnccc4)c3)n2)cc1,7 +pos,val,2559,POS-C017305,COc1ccc(-c2noc(-c3cc4ccccc4oc3=O)n2)cc1,[M+H]+,198420,198422,321.08698,41,20.0,COc1ccc(-c2noc(-c3cc4ccccc4oc3=O)n2)cc1,4 +pos,val,2560,POS-C017308,COc1ccc(-c2noc(C(C)N3CCC4(CCNC4)C3)n2)cc1,[M+H]+,476432,476434,329.1972,39,60.0,COc1ccc(-c2noc(C(C)N3CCC4(CCNC4)C3)n2)cc1,7 +pos,val,2561,POS-C017316,COc1ccc(-c2noc(C3CCc4[nH]ncc4C3)n2)cn1,[M+H]+,512978,512980,298.12985,9,20.0,COc1ncc(-c2noc(C3CCc4c(cn[nH]4)C3)n2)cc1,7 +pos,val,2562,POS-C017337,COc1ccc(-c2oc3c4c(cc(O)c3c(=O)c2O)OC(C)(C)CC4)cc1,[M+H]+,486644,486646,369.13326,7,20.0,COc1ccc(-c2c(O)c(=O)c3c(o2)c2c(cc3O)OC(C)(C)CC2)cc1,4 +pos,val,2563,POS-C017374,COc1ccc(-n2cnc3cc(NCc4ccc(C(C)C)cc4)ccc32)cc1,[M+H]+,548916,548918,372.20704,51,20.0,COc1ccc(-n2cnc3c2ccc(NCc2ccc(C(C)C)cc2)c3)cc1,11 +pos,val,2564,POS-C017380,COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(N4CCCCC4=O)cc2)CC3)cc1,[M+H]+,376898,376900,460.19793,77,60.0,COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(N4CCCCC4=O)cc2)CC3)cc1,15 +pos,val,2565,POS-C017391,COc1ccc(-n2nnc(C(=O)O)c2-c2ccccc2)cc1OC,[M+H]+,522418,522420,326.11353,35,30.0,COc1ccc(-n2nnc(C(=O)O)c2-c2ccccc2)cc1OC,7 +pos,val,2566,POS-C017400,COc1ccc(/C(C)=N/NC(=O)Nc2ccccc2)c(OC)c1,[M+H]+,175878,175880,314.14992,47,60.0,COc1ccc(/C(C)=N/NC(=O)Nc2ccccc2)c(OC)c1,7 +pos,val,2567,POS-C017404,COc1ccc(/C(CC2OC(=O)c3ccccc32)=N/NC(N)=O)cc1,[M+H]+,207580,207582,340.12918,94,60.0,COc1ccc(/C(CC2OC(=O)c3ccccc32)=N/NC(N)=O)cc1,4 +pos,val,2568,POS-C017406,COc1ccc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(OC)c(OC)c2)cc1OC,[M+H]+,354275,354277,397.16456,90,20.0,COc1c(OC)cc(/C=C/C(=O)/C=C(O)/C=C/c2cc(OC)c(OC)cc2)cc1,4 +pos,val,2569,POS-C017410,COc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1OC,[M+H]+,208412,208414,328.11795,12,15.0,COc1c(OC)cc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1,19 +pos,val,2570,POS-C017411,COc1ccc(/C=C/C(=O)OC[C@H]2O[C@@H](OC(CCc3ccc(O)cc3)CC(=O)CCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)cc1OC,[M+H]+,499112,499114,667.2749,7,20.0,COc1c(OC)cc(/C=C/C(=O)OC[C@H]2O[C@@H](OC(CCc3ccc(O)cc3)CC(=O)CCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)cc1,4 +pos,val,2571,POS-C017413,COc1ccc(/C=C/C(=O)c2c(O)cc(OC)cc2OC)cc1,[M+H]+,473421,473423,315.1227,4,20.0,COc1ccc(/C=C/C(=O)c2c(O)cc(OC)cc2OC)cc1,20 +pos,val,2572,POS-C017414,COc1ccc(/C=C/C(=O)c2c(O)cc(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc2OC)cc1O,[M+H]+,403608,403610,625.2127,15,15.0,COc1c(O)cc(/C=C/C(=O)c2c(O)cc(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc2OC)cc1,4 +pos,val,2573,POS-C017426,COc1ccc(/C=C/c2cc(OC)cc(OC)c2)cc1,[M+H]+,173571,173573,271.13287,20,30.0,COc1ccc(/C=C/c2cc(OC)cc(OC)c2)cc1,4 +pos,val,2574,POS-C017427,COc1ccc(/C=C2\CCCN=C2c2cccnc2)c(OC)c1,[M+H]+,252167,252169,309.15975,42,60.0,COc1cc(OC)c(/C=C2\CCCN=C2c2cnccc2)cc1,7 +pos,val,2575,POS-C017430,COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1O,[M+H]+,219894,219896,317.13835,59,20.0,COc1c(O)cc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1,4 +pos,val,2576,POS-C017435,COc1ccc(/C=N/NC(=O)CCc2nc3ccccc3[nH]2)cc1,[M+H]+,473227,473229,323.15025,28,60.0,COc1ccc(/C=N/NC(=O)CCc2nc3ccccc3[nH]2)cc1,8 +pos,val,2577,POS-C017447,COc1ccc(/C=N/NC(=O)c2sc(N)nc2C)cc1OC,[M+H]+,67321,67323,321.10159,65,20.0,COc1ccc(/C=N/NC(=O)c2sc(N)nc2C)cc1OC,7 +pos,val,2578,POS-C017451,COc1ccc(/C=N/n2c(C)cc(C)c(C#N)c2=O)c2ccccc12,[M+H]+,276647,276649,332.13935,31,20.0,COc1ccc(/C=N/n2c(C)cc(C)c(C#N)c2=O)c2ccccc12,4 +pos,val,2579,POS-C017454,COc1ccc(Br)c(C(=O)N2C3CCC2CC2(C3)CN(C)C(=O)CO2)c1,[M+H]+,261123,261125,423.09139,40,20.0,COc1ccc(Br)c(C(=O)N2C3CCC2CC2(C3)CN(C)C(=O)CO2)c1,4 +pos,val,2580,POS-C017458,COc1ccc(Br)c(C(=O)N2CCC(n3cc(NC(C)=O)cn3)C2)c1,[M+H]+,468307,468309,407.07133,12,30.0,COc1ccc(Br)c(C(=O)N2CCC(n3cc(NC(C)=O)cn3)C2)c1,7 +pos,val,2581,POS-C017464,COc1ccc(Br)c(C(=O)NCC2CCN(C(=O)Oc3ccccc3)CC2)c1,[M+H]+,314968,314970,447.09139,17,15.0,COc1ccc(Br)c(C(=O)NCC2CCN(C(=O)Oc3ccccc3)CC2)c1,4 +pos,val,2582,POS-C017470,COc1ccc(Br)cc1C(=O)N1CCN(C)CC1,[M+H]+,46341,46343,313.05462,17,30.0,COc1ccc(Br)cc1C(=O)N1CCN(C)CC1,7 +pos,val,2583,POS-C017476,COc1ccc(Br)cc1CNC1CCCCC1C,[M+H]+,109855,109857,312.09575,36,20.0,COc1ccc(Br)cc1CNC1CCCCC1C,7 +pos,val,2584,POS-C017482,COc1ccc(C(=C2C(=O)Nc3ccccc32)c2ccc(OC)cc2)cc1,[M+H]+,348782,348784,358.14377,50,20.0,COc1ccc(C(=C2C(=O)Nc3ccccc23)c2ccc(OC)cc2)cc1,4 +pos,val,2585,POS-C017488,COc1ccc(C(=O)C2CCN(CC(=O)N(Cc3nc4c(c(=O)[nH]3)COCC4)CC3CC3)CC2)cc1,[M+H]+,395371,395373,495.2602,80,20.0,COc1ccc(C(=O)C2CCN(CC(=O)N(Cc3nc4c(COCC4)c(=O)[nH]3)CC3CC3)CC2)cc1,5 +pos,val,2586,POS-C017489,COc1ccc(C(=O)C2CCNCC2)cc1,[M+H]+,452283,452285,220.13321,54,20.0,COc1ccc(C(=O)C2CCNCC2)cc1,7 +pos,val,2587,POS-C017506,COc1ccc(C(=O)Cn2c(Cl)nc3ccccc32)cc1,[M+H]+,118477,118479,301.07383,36,45.0,COc1ccc(C(=O)Cn2c(Cl)nc3ccccc32)cc1,4 +pos,val,2588,POS-C017511,COc1ccc(C(=O)N2CC(Cn3nc(C)ccc3=O)C2)c(OC)c1,[M+H]+,221687,221689,344.16048,35,60.0,COc1ccc(C(=O)N2CC(Cn3nc(C)ccc3=O)C2)c(OC)c1,7 +pos,val,2589,POS-C017517,COc1ccc(C(=O)N2CCC(Oc3ccc(C)cn3)C2)cc1F,[M+H]+,473656,473658,331.14525,88,20.0,COc1ccc(C(=O)N2CCC(Oc3ccc(C)cn3)C2)cc1F,4 +pos,val,2590,POS-C017533,COc1ccc(C(=O)N2CCN(c3nc(C)cs3)CC2)cn1,[M+H]+,100246,100248,319.12232,24,60.0,COc1ncc(C(=O)N2CCN(c3nc(C)cs3)CC2)cc1,7 +pos,val,2591,POS-C017536,COc1ccc(C(=O)N2CCOC(C(=O)O)C2)cn1,[M+H]+,26835,26837,267.09755,24,20.0,COc1ncc(C(=O)N2CCOC(C(=O)O)C2)cc1,4 +pos,val,2592,POS-C017555,COc1ccc(C(=O)NC(Cc2cnc[nH]2)C(=O)O)cc1,[M+H]+,64282,64284,290.11353,27,60.0,COc1ccc(C(=O)NC(Cc2cnc[nH]2)C(=O)O)cc1,7 +pos,val,2593,POS-C017558,COc1ccc(C(=O)NC2(C)CCOC2)cc1N1CCNC1=O,[M+H]+,463703,463705,320.16048,11,20.0,COc1c(N2CCNC2=O)cc(C(=O)NC2(C)CCOC2)cc1,7 +pos,val,2594,POS-C017564,COc1ccc(C(=O)NC2CCN(Cc3ccsc3)C2)cc1,[M+H]+,524608,524610,317.13182,27,20.0,COc1ccc(C(=O)NC2CCN(Cc3ccsc3)C2)cc1,7 +pos,val,2595,POS-C017566,COc1ccc(C(=O)NCC(=O)NC(CCSC)C(=O)O)cc1,[M+H]+,106234,106236,341.11657,129,20.0,COc1ccc(C(=O)NCC(=O)NC(CCSC)C(=O)O)cc1,4 +pos,val,2596,POS-C017567,COc1ccc(C(=O)NCC(=O)Nc2cc(C)cc(C)c2)cc1OC,[M+H]+,259277,259279,343.16523,23,15.0,COc1c(OC)cc(C(=O)NCC(=O)Nc2cc(C)cc(C)c2)cc1,4 +pos,val,2597,POS-C017575,COc1ccc(C(=O)NCC2(c3ccsc3)CC2)c(OC)c1,[M+H]+,178063,178065,318.11584,83,20.0,COc1ccc(C(=O)NCC2(c3ccsc3)CC2)c(OC)c1,7 +pos,val,2598,POS-C017576,COc1ccc(C(=O)NCCC(=O)NC(CCSC)C(=O)O)cc1OC,[M+H]+,193133,193135,385.14278,28,15.0,COc1c(OC)cc(C(=O)NCCC(=O)NC(CCSC)C(=O)O)cc1,7 +pos,val,2599,POS-C017580,COc1ccc(C(=O)NCCc2nnc3ccc(SCc4ccc(Cl)cc4Cl)nn23)cc1,[M+H]+,329859,329861,488.07093,127,20.0,COc1ccc(C(=O)NCCc2nnc3ccc(SCc4c(Cl)cc(Cl)cc4)nn23)cc1,7 +pos,val,2600,POS-C017582,COc1ccc(C(=O)NCc2cc(C3CC3)n(C3CCCC3)n2)cc1,[M+H]+,294910,294912,340.20195,100,20.0,COc1ccc(C(=O)NCc2nn(C3CCCC3)c(C3CC3)c2)cc1,6 +pos,val,2601,POS-C017583,COc1ccc(C(=O)NCc2ccc(-c3ccoc3)cc2)cc1,[M+H]+,244259,244261,308.12812,10,15.0,COc1ccc(C(=O)NCc2ccc(-c3ccoc3)cc2)cc1,7 +pos,val,2602,POS-C017587,COc1ccc(C(=O)NCc2ccnc(-c3cccs3)c2)cn1,[M+H]+,162253,162255,326.09577,35,20.0,COc1ccc(C(=O)NCc2ccnc(-c3cccs3)c2)cn1,5 +pos,val,2603,POS-C017598,COc1ccc(C(=O)Nc2ccc(F)c(-n3nnnc3C)c2)c2ccccc12,[M+H]+,275363,275365,378.13608,25,60.0,COc1ccc(C(=O)Nc2cc(-n3nnnc3C)c(F)cc2)c2ccccc12,7 +pos,val,2604,POS-C017623,COc1ccc(C(=O)O)cc1N1CCNC1=O,[M+H]+,13499,13501,237.08698,41,30.0,COc1c(N2CCNC2=O)cc(C(=O)O)cc1,7 +pos,val,2605,POS-C017629,COc1ccc(C(=O)O[C@H]2CC[C@@]3(C)[C@@H]4CC[C@H]5[C@]6(O)C[C@H](O)[C@@]7(O)[C@@H](CN8C[C@@H](C)CC[C@H]8[C@@]7(C)O)[C@]6(O)C[C@@]53O[C@]24O)cc1OC,[M+H]+,499137,499139,674.35349,43,60.0,COc1c(OC)cc(C(=O)O[C@H]2CC[C@@]3(C)[C@@H]4CC[C@H]5[C@]6(O)C[C@H](O)[C@@]7(O)[C@@H](CN8C[C@@H](C)CC[C@H]8[C@@]7(C)O)[C@]6(O)C[C@@]53O[C@]24O)cc1,3 +pos,val,2606,POS-C017631,COc1ccc(C(=O)c2c(C)n(CCN3CCOCC3)c3cc(I)ccc23)cc1,[M+H]+,354670,354672,505.09827,25,60.0,COc1ccc(C(=O)c2c(C)n(CCN3CCOCC3)c3c2ccc(I)c3)cc1,7 +pos,val,2607,POS-C017632,COc1ccc(C(=O)c2c[nH]c3cc(F)c(F)cc3c2=O)cc1,[M+H]+,465480,465482,316.07798,41,20.0,COc1ccc(C(=O)c2c[nH]c3cc(F)c(F)cc3c2=O)cc1,7 +pos,val,2608,POS-C017634,COc1ccc(C(=O)c2ccccc2-c2ccc3c(c2)S(=O)(=O)Cc2cc(C(=O)NCc4ccc(C)cc4)sc2-3)cc1,[M+H]+,413641,413643,594.14034,14,20.0,COc1ccc(C(=O)c2ccccc2-c2cc3c(cc2)-c2c(cc(C(=O)NCc4ccc(C)cc4)s2)CS3(=O)=O)cc1,2 +pos,val,2609,POS-C017641,COc1ccc(C(C)(C)C)cc1NC(=O)c1cnn(C)c1C,[M+H]+,470397,470399,302.1863,32,20.0,COc1ccc(C(C)(C)C)cc1NC(=O)c1cnn(C)c1C,7 +pos,val,2610,POS-C017644,COc1ccc(C(C)=O)c(Oc2cc(=O)n(C)c(=O)n2C)c1,[M+H]+,457414,457416,305.1132,27,30.0,COc1ccc(C(C)=O)c(Oc2cc(=O)n(C)c(=O)n2C)c1,7 +pos,val,2611,POS-C017652,COc1ccc(C(C)NC(=O)Cn2nc(C)c3cccnc32)cc1F,[M+H]+,213254,213256,343.15648,9,15.0,COc1c(F)cc(C(C)NC(=O)Cn2nc(C)c3c2nccc3)cc1,7 +pos,val,2612,POS-C017653,COc1ccc(C(C)NC(=O)N2CCN(c3ncccn3)CC2)cc1OC,[M+H]+,267701,267703,372.20302,62,60.0,COc1c(OC)cc(C(C)NC(=O)N2CCN(c3ncccn3)CC2)cc1,4 +pos,val,2613,POS-C017679,COc1ccc(C(CNC(=O)c2ccccc2)c2c[nH]c3ccccc23)cc1,[M+H]+,363723,363725,371.1754,87,20.0,COc1ccc(C(CNC(=O)c2ccccc2)c2c[nH]c3ccccc23)cc1,4 +pos,val,2614,POS-C017685,COc1ccc(C(CO)N(C)C(=O)c2cc(C(=O)O)ccc2C)cc1,[M+H]+,257784,257786,344.14925,18,20.0,COc1ccc(C(CO)N(C)C(=O)c2c(C)ccc(C(=O)O)c2)cc1,4 +pos,val,2615,POS-C017687,COc1ccc(C(F)(F)F)cc1NC(=O)C1CCCN(c2ccc(-c3ccco3)nn2)C1,[M+H]+,489618,489620,447.16385,118,20.0,COc1ccc(C(F)(F)F)cc1NC(=O)C1CCCN(c2ccc(-c3ccco3)nn2)C1,7 +pos,val,2616,POS-C017689,COc1ccc(C(F)(F)F)cc1NC(=O)c1ccc2nccn2n1,[M+H]+,82532,82534,337.09069,12,20.0,COc1c(NC(=O)c2nn3ccnc3cc2)cc(C(F)(F)F)cc1,4 +pos,val,2617,POS-C017697,COc1ccc(C(NC(=O)Cc2cc(C)on2)C(=O)O)cc1,[M+H]+,457351,457353,305.1132,21,15.0,COc1ccc(C(NC(=O)Cc2noc(C)c2)C(=O)O)cc1,4 +pos,val,2618,POS-C017700,COc1ccc(C(NC(=O)c2c[nH]cc2C)C(=O)O)cc1,[M+H]+,93670,93672,289.11828,59,60.0,COc1ccc(C(NC(=O)c2c[nH]cc2C)C(=O)O)cc1,4 +pos,val,2619,POS-C017703,COc1ccc(C(NC(=O)c2cc(C)nn2C)C(=O)O)cc1,[M+H]+,96937,96939,304.12918,51,60.0,COc1ccc(C(NC(=O)c2cc(C)nn2C)C(=O)O)cc1,12 +pos,val,2620,POS-C017709,COc1ccc(C(c2sc3ncnn3c2O)N(C)C2CCCCC2)c(OC)c1OC,[M+H]+,488644,488646,433.1904,5,20.0,COc1c(OC)c(OC)c(C(c2c(O)n3ncnc3s2)N(C)C2CCCCC2)cc1,6 +pos,val,2621,POS-C017711,COc1ccc(C)c2sc(N(CC3CCCO3)C(=O)c3cc(C)n(C)n3)nc12,[M+H]+,293354,293356,401.16419,57,20.0,COc1ccc(C)c2sc(N(CC3CCCO3)C(=O)c3cc(C)n(C)n3)nc12,4 +pos,val,2622,POS-C017714,COc1ccc(C)c2sc(N(Cc3ccco3)C(=O)Cc3ccc4c(c3)OCO4)nc12,[M+H]+,349301,349303,437.11657,51,60.0,COc1c2nc(N(Cc3ccco3)C(=O)Cc3cc4c(cc3)OCO4)sc2c(C)cc1,7 +pos,val,2623,POS-C017726,COc1ccc(C)cc1C(C)NC(=O)C(N)CC1CCCCC1,[M+H]+,272289,272291,319.238,15,20.0,COc1c(C(C)NC(=O)C(N)CC2CCCCC2)cc(C)cc1,7 +pos,val,2624,POS-C017727,COc1ccc(C)cc1C(C)NC(=O)N1CCN(C2CCOCC2)CC1,[M+H]+,301625,301627,362.24382,26,60.0,COc1c(C(C)NC(=O)N2CCN(C3CCOCC3)CC2)cc(C)cc1,7 +pos,val,2625,POS-C017731,COc1ccc(C)cc1N1CC(C(=O)O)CC1=O,[M+H]+,44591,44593,250.10738,27,60.0,COc1c(N2CC(C(=O)O)CC2=O)cc(C)cc1,7 +pos,val,2626,POS-C017732,COc1ccc(C)cc1NC(=O)C(=O)NCC(O)C1CCCCC1,[M+H]+,234866,234868,335.19653,24,15.0,COc1c(NC(=O)C(=O)NCC(O)C2CCCCC2)cc(C)cc1,4 +pos,val,2627,POS-C017733,COc1ccc(C)cc1NC(=O)C12CCC(C)(C(=O)O1)C2(C)C,[M+H]+,229939,229941,318.16998,17,30.0,COc1ccc(C)cc1NC(=O)C12CCC(C)(C(=O)O1)C2(C)C,4 +pos,val,2628,POS-C017734,COc1ccc(C)cc1NC(=O)C1CCCN(c2ccc(=O)n(C)n2)C1,[M+H]+,535796,535798,357.19212,61,20.0,COc1ccc(C)cc1NC(=O)C1CCCN(c2ccc(=O)n(C)n2)C1,7 +pos,val,2629,POS-C017745,COc1ccc(C)cc1NC(=O)Nc1cnc(N2CCCC2)nc1,[M+H]+,184792,184794,328.1768,94,20.0,COc1ccc(C)cc1NC(=O)Nc1cnc(N2CCCC2)nc1,6 +pos,val,2630,POS-C017750,COc1ccc(C)cc1S(=O)(=O)N(C)CC(=O)N1CCCC1,[M+H]+,110739,110741,327.1373,34,60.0,COc1ccc(C)cc1S(=O)(=O)N(C)CC(=O)N1CCCC1,7 +pos,val,2631,POS-C017775,COc1ccc(C2(CNC(=O)NC3CCOCC3)CCOCC2)cc1,[M+H]+,536614,536616,349.21218,83,20.0,COc1ccc(C2(CNC(=O)NC3CCOCC3)CCOCC2)cc1,4 +pos,val,2632,POS-C017794,COc1ccc(C2=NC(c3ccc(Cl)cc3)C(c3ccc(Cl)cc3)N2C(=O)N2CCNC(=O)C2)c(OC(C)C)c1,[M+H]+,498005,498007,581.17169,26,20.0,COc1cc(OC(C)C)c(C2=NC(c3ccc(Cl)cc3)C(c3ccc(Cl)cc3)N2C(=O)N2CCNC(=O)C2)cc1,3 +pos,val,2633,POS-C017796,COc1ccc(C2=NN(C(=O)CSc3ncccn3)C(c3ccc(OC)cc3)C2)cc1,[M+H]+,351317,351319,435.14854,5,15.0,COc1ccc(C2=NN(C(=O)CSc3ncccn3)C(c3ccc(OC)cc3)C2)cc1,7 +pos,val,2634,POS-C017799,COc1ccc(C2=NN(S(C)(=O)=O)C(c3cccs3)C2)c(OC)c1,[M+H]+,517909,517911,367.07808,46,30.0,COc1cc(OC)c(C2=NN(S(C)(=O)=O)C(c3cccs3)C2)cc1,7 +pos,val,2635,POS-C017819,COc1ccc(C2CC(=O)N(c3ccc(C)cc3C)C(=O)C2)cc1,[M+H]+,285703,285705,324.15942,19,60.0,COc1ccc(C2CC(=O)N(c3ccc(C)cc3C)C(=O)C2)cc1,4 +pos,val,2636,POS-C017830,COc1ccc(C2CC(c3ccccc3)=NN2c2ccc(S(N)(=O)=O)cc2)cc1,[M+H]+,332792,332794,408.13764,32,30.0,COc1ccc(C2CC(c3ccccc3)=NN2c2ccc(S(N)(=O)=O)cc2)cc1,4 +pos,val,2637,POS-C017834,COc1ccc(C2CCCCN(C(=O)CSC3CCCC3)C2)cc1,[M+H]+,300644,300646,348.19918,26,30.0,COc1ccc(C2CCCCN(C(=O)CSC3CCCC3)C2)cc1,7 +pos,val,2638,POS-C017836,COc1ccc(C2CCCCN(C(=O)Cn3cccc3)C2)cc1,[M+H]+,263961,263963,313.19105,12,20.0,COc1ccc(C2CCCCN(C(=O)Cn3cccc3)C2)cc1,4 +pos,val,2639,POS-C017837,COc1ccc(C2CCCCN(C(=O)c3cc(Br)cs3)C2)cc1,[M+H]+,215928,215930,394.04709,21,20.0,COc1ccc(C2CCCCN(C(=O)c3cc(Br)cs3)C2)cc1,7 +pos,val,2640,POS-C017844,COc1ccc(C2CCCN2C(=O)Nc2cnn(CCN3CCOCC3)c2)cc1,[M+H]+,325382,325384,400.23432,18,30.0,COc1ccc(C2CCCN2C(=O)Nc2cn(CCN3CCOCC3)nc2)cc1,7 +pos,val,2641,POS-C017848,COc1ccc(C2CCCN2C(=O)c2cncnc2C)cc1,[M+H]+,175365,175367,298.155,60,60.0,COc1ccc(C2CCCN2C(=O)c2cncnc2C)cc1,7 +pos,val,2642,POS-C017851,COc1ccc(C2CCCN2c2ccc3nncn3n2)cc1,[M+H]+,131654,131656,296.15059,19,45.0,COc1ccc(C2CCCN2c2nn3cnnc3cc2)cc1,6 +pos,val,2643,POS-C017867,COc1ccc(C2NC(C(=O)O)CS2)cc1CN1CCOCC1,[M+H]+,463973,463975,339.1373,141,20.0,COc1c(CN2CCOCC2)cc(C2NC(C(=O)O)CS2)cc1,4 +pos,val,2644,POS-C017875,COc1ccc(C2Oc3cc(O)cc(O)c3C(=O)C2c2c(O)cc3c(c2O)CC(O)C(c2ccc(O)cc2)O3)cc1,[M+H]+,498397,498399,559.15987,74,20.0,COc1ccc(C2Oc3cc(O)cc(O)c3C(=O)C2c2c(O)c3c(cc2O)OC(c2ccc(O)cc2)C(O)C3)cc1,7 +pos,val,2645,POS-C017879,COc1ccc(C2c3cccn3CCN2S(=O)(=O)c2ccc(OC)c(C)c2)cc1,[M+H]+,545439,545441,413.15295,19,30.0,COc1ccc(C2c3cccn3CCN2S(=O)(=O)c2ccc(OC)c(C)c2)cc1,4 +pos,val,2646,POS-C017880,COc1ccc(C=NOC(=O)Nc2ccccc2OC)cc1,[M+H]+,127509,127511,301.11828,26,30.0,COc1ccc(C=NOC(=O)Nc2ccccc2OC)cc1,9 +pos,val,2647,POS-C017907,COc1ccc(CC(=O)NC2CCC(=O)NC2=O)cc1OC,[M+H]+,99697,99699,307.12885,58,20.0,COc1c(OC)cc(CC(=O)NC2CCC(=O)NC2=O)cc1,4 +pos,val,2648,POS-C017909,COc1ccc(CC(=O)NCC2(N3CCCCC3)CCCCC2)nc1,[M+H]+,301504,301506,346.2489,25,60.0,COc1cnc(CC(=O)NCC2(N3CCCCC3)CCCCC2)cc1,7 +pos,val,2649,POS-C017925,COc1ccc(CC(=O)NNC2=CC(=O)CC(C)(C)C2)cc1,[M+H]+,186884,186886,303.17032,3,20.0,COc1ccc(CC(=O)NNC2=CC(=O)CC(C)(C)C2)cc1,4 +pos,val,2650,POS-C017928,COc1ccc(CC(=O)Nc2cc(N3CCOCC3)ncn2)cc1OC,[M+H]+,226059,226061,359.17138,13,45.0,COc1ccc(CC(=O)Nc2cc(N3CCOCC3)ncn2)cc1OC,7 +pos,val,2651,POS-C017938,COc1ccc(CC(=O)Nc2nnc(-c3cccnc3)s2)cc1,[M+H]+,516123,516125,327.09102,28,30.0,COc1ccc(CC(=O)Nc2nnc(-c3cccnc3)s2)cc1,4 +pos,val,2652,POS-C017939,COc1ccc(CC(=O)O)cc1S(=O)(=O)N1CCC2(CCO2)CC1,[M+H]+,147637,147639,356.11623,52,60.0,COc1c(S(=O)(=O)N2CCC3(CCO3)CC2)cc(CC(=O)O)cc1,4 +pos,val,2653,POS-C017945,COc1ccc(CC(C)(O)CNc2nc3ccccc3o2)cc1,[M+H]+,217490,217492,313.15467,113,20.0,COc1ccc(CC(C)(O)CNc2nc3ccccc3o2)cc1,7 +pos,val,2654,POS-C017946,COc1ccc(CC(C)(O)CNc2ncc(Cl)cn2)cc1,[M+H]+,98323,98325,308.11603,11,15.0,COc1ccc(CC(C)(O)CNc2ncc(Cl)cn2)cc1,9 +pos,val,2655,POS-C017947,COc1ccc(CC(C)(O)CNc2ncnc3c2ncn3C)cc1,[M+H]+,184732,184734,328.1768,30,20.0,COc1ccc(CC(C)(O)CNc2ncnc3c2ncn3C)cc1,7 +pos,val,2656,POS-C017952,COc1ccc(CC(C)NS(=O)(=O)c2cc3c4c(c2)c(C)cc(=O)n4CC3)cc1OC,[M+H]+,355956,355958,443.16352,82,60.0,COc1c(OC)cc(CC(C)NS(=O)(=O)c2cc3c4c(c2)c(C)cc(=O)n4CC3)cc1,4 +pos,val,2657,POS-C017962,COc1ccc(CCC(=O)N(Cc2ccco2)C2CCOCC2)cc1,[M+H]+,296082,296084,344.18563,27,30.0,COc1ccc(CCC(=O)N(Cc2ccco2)C2CCOCC2)cc1,7 +pos,val,2658,POS-C017966,COc1ccc(CCC(=O)N2CCC(N3CCC(OC)C3)CC2)cc1,[M+H]+,300945,300947,347.23292,22,60.0,COc1ccc(CCC(=O)N2CCC(N3CCC(OC)C3)CC2)cc1,7 +pos,val,2659,POS-C017970,COc1ccc(CCC(=O)N2CCN(c3ccc(-c4ccc(F)cc4)nn3)CC2)cc1,[M+H]+,366362,366364,421.20343,131,20.0,COc1ccc(CCC(=O)N2CCN(c3ccc(-c4ccc(F)cc4)nn3)CC2)cc1,7 +pos,val,2660,POS-C017974,COc1ccc(CCC(=O)N2CCNc3ncc(C)cc32)cc1,[M+H]+,530412,530414,312.17065,11,20.0,COc1ccc(CCC(=O)N2CCNc3c2cc(C)cn3)cc1,4 +pos,val,2661,POS-C017996,COc1ccc(CCC(=O)Nc2nc3ccc(Cl)cc3s2)cc1OC,[M+H]+,205721,205723,377.07212,21,60.0,COc1c(OC)cc(CCC(=O)Nc2nc3c(cc(Cl)cc3)s2)cc1,4 +pos,val,2662,POS-C018000,COc1ccc(CCCOC(Cn2ccnc2)c2ccc(OC)cc2)cc1,[M+H]+,340822,340824,367.20162,6,20.0,COc1ccc(CCCOC(Cn2ccnc2)c2ccc(OC)cc2)cc1,7 +pos,val,2663,POS-C018010,COc1ccc(CCN2C(=O)CC(N3CCN(c4ccc(F)cc4)CC3)C2=O)cc1OC,[M+H]+,549271,549273,442.21366,26,20.0,COc1c(OC)cc(CCN2C(=O)CC(N3CCN(c4ccc(F)cc4)CC3)C2=O)cc1,7 +pos,val,2664,POS-C018015,COc1ccc(CCN2CCN(c3nc(C)cc(N(C)C)n3)CC2)cc1,[M+H]+,300350,300352,356.24449,34,60.0,COc1ccc(CCN2CCN(c3nc(C)cc(N(C)C)n3)CC2)cc1,7 +pos,val,2665,POS-C018016,COc1ccc(CCN2CN=C(SCc3ccc(Cl)cc3)NC2)cc1OC,[M+H]+,291606,291608,406.13505,36,20.0,COc1c(OC)cc(CCN2CN=C(SCc3ccc(Cl)cc3)NC2)cc1,4 +pos,val,2666,POS-C018028,COc1ccc(CCNC(=O)CSc2nnc3n2CCN3c2ccccc2)cc1OC,[M+H]+,340082,340084,440.17509,8,45.0,COc1ccc(CCNC(=O)CSc2nnc3n2CCN3c2ccccc2)cc1OC,6 +pos,val,2667,POS-C018041,COc1ccc(CCNC(=O)NC2CC(=O)N(c3ccc(Cl)cc3)C2)cc1OC,[M+H]+,316840,316842,418.15281,38,60.0,COc1ccc(CCNC(=O)NC2CC(=O)N(c3ccc(Cl)cc3)C2)cc1OC,7 +pos,val,2668,POS-C018053,COc1ccc(CCNC(=O)c2cc(-c3ccccc3Cl)on2)cc1OC,[M+H]+,482024,482026,387.11061,10,20.0,COc1ccc(CCNC(=O)c2cc(-c3ccccc3Cl)on2)cc1OC,7 +pos,val,2669,POS-C018058,COc1ccc(CCNC(=O)c2nnn(-c3ccc(Cl)cc3)n2)cc1OC,[M+H]+,209003,209005,388.11709,110,20.0,COc1ccc(CCNC(=O)c2nnn(-c3ccc(Cl)cc3)n2)cc1OC,4 +pos,val,2670,POS-C018087,COc1ccc(CCc2cc(OC)cc(=O)o2)cc1,[M+H]+,94701,94703,261.11213,5,30.0,COc1ccc(CCc2cc(OC)cc(=O)o2)cc1,7 +pos,val,2671,POS-C018103,COc1ccc(CN(C2=NS(=O)(=O)c3ccccc32)c2ccc(O)cc2)cc1,[M+H]+,305520,305522,395.106,14,60.0,COc1ccc(CN(C2=NS(=O)(=O)c3ccccc32)c2ccc(O)cc2)cc1,7 +pos,val,2672,POS-C018108,COc1ccc(CN2C(=O)CS/C2=N\N=C(/C)c2ccc(OC(C)C)cc2)cc1,[M+H]+,339573,339575,412.16894,18,20.0,COc1ccc(CN2C(=O)CS/C2=N\N=C(/C)c2ccc(OC(C)C)cc2)cc1,7 +pos,val,2673,POS-C018112,COc1ccc(CN2CC3CC(C2)c2cccc(=O)n2C3)cc1,[M+H]+,258953,258955,311.1754,12,20.0,COc1ccc(CN2CC3CC(C2)c2cccc(=O)n2C3)cc1,7 +pos,val,2674,POS-C018117,COc1ccc(CN2CCC(Oc3nccc(C(F)(F)F)n3)CC2)cc1OC,[M+H]+,479804,479806,398.1686,9,20.0,COc1ccc(CN2CCC(Oc3nccc(C(F)(F)F)n3)CC2)cc1OC,7 +pos,val,2675,POS-C018125,COc1ccc(CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c(OC)c1OC,[M+H]+,393112,393114,469.22972,23,60.0,COc1c(OC)c(OC)c(CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1,12 +pos,val,2676,POS-C018127,COc1ccc(CN2CCN(Cc3ccncc3)CC2)c(OC)c1,[M+H]+,266928,266930,328.20195,45,20.0,COc1ccc(CN2CCN(Cc3ccncc3)CC2)c(OC)c1,12 +pos,val,2677,POS-C018132,COc1ccc(CN2CCNCC2)c(OC)c1OC,[M+H]+,511466,511468,267.17032,22,20.0,COc1c(OC)c(OC)c(CN2CCNCC2)cc1,23 +pos,val,2678,POS-C018137,COc1ccc(CNC(=O)C2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)cn1,[M+H]+,359593,359595,398.24382,72,20.0,COc1ncc(CNC(=O)C2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)cc1,4 +pos,val,2679,POS-C018141,COc1ccc(CNC(=O)CSc2nnc(COc3ccccc3C)n2C)cc1,[M+H]+,318528,318530,413.16419,111,20.0,COc1ccc(CNC(=O)CSc2nnc(COc3ccccc3C)n2C)cc1,7 +pos,val,2680,POS-C018142,COc1ccc(CNC(=O)Cc2cccc3ccccc23)cc1,[M+H]+,482278,482280,306.14885,14,30.0,COc1ccc(CNC(=O)Cc2cccc3ccccc23)cc1,4 +pos,val,2681,POS-C018145,COc1ccc(CNC(=O)N(Cc2ccco2)Cc2nn(C)c3c2CCC3)cc1,[M+H]+,341238,341240,395.20777,58,20.0,COc1ccc(CNC(=O)N(Cc2ccco2)Cc2nn(C)c3c2CCC3)cc1,7 +pos,val,2682,POS-C018148,COc1ccc(CNC(=O)N2CC3CN(c4ccc5nncn5n4)CC3C2)cc1OC,[M+H]+,320884,320886,424.20916,8,20.0,COc1ccc(CNC(=O)N2CC3CN(c4ccc5nncn5n4)CC3C2)cc1OC,7 +pos,val,2683,POS-C018151,COc1ccc(CNC(=O)N2CCCC(C)(OC)CC2)cc1OC(F)F,[M+H]+,234586,234588,373.19334,136,20.0,COc1c(OC(F)F)cc(CNC(=O)N2CCCC(C)(OC)CC2)cc1,7 +pos,val,2684,POS-C018154,COc1ccc(CNC(=O)N2CCCC2C(=O)NC2CC2)cc1F,[M+H]+,186279,186281,336.1718,48,20.0,COc1c(F)cc(CNC(=O)N2CCCC2C(=O)NC2CC2)cc1,4 +pos,val,2685,POS-C018158,COc1ccc(CNC(=O)N2CCN(Cc3nc(-c4ccco4)cs3)CC2)cc1OC,[M+H]+,546013,546015,443.17475,25,60.0,COc1ccc(CNC(=O)N2CCN(Cc3nc(-c4ccco4)cs3)CC2)cc1OC,7 +pos,val,2686,POS-C018162,COc1ccc(CNC(=O)NC2CCC(c3ccccc3)CC2)cn1,[M+H]+,294807,294809,340.20195,30,60.0,COc1ncc(CNC(=O)NC2CCC(c3ccccc3)CC2)cc1,7 +pos,val,2687,POS-C018170,COc1ccc(CNC(=O)Nc2ncc([N+](=O)[O-])s2)cc1,[M+H]+,505451,505453,309.0652,16,60.0,COc1ccc(CNC(=O)Nc2ncc([N+](=O)[O-])s2)cc1,4 +pos,val,2688,POS-C018176,COc1ccc(CNC(=O)c2cc(=O)c(OC)c[nH]2)cc1OC,[M+H]+,517969,517971,319.12885,48,60.0,COc1ccc(CNC(=O)c2cc(=O)c(OC)c[nH]2)cc1OC,4 +pos,val,2689,POS-C018196,COc1ccc(CNCCCSc2ncccn2)c(OC)c1,[M+H]+,520157,520159,320.14272,14,15.0,COc1ccc(CNCCCSc2ncccn2)c(OC)c1,12 +pos,val,2690,POS-C018199,COc1ccc(CNCc2ccc(-c3ccc(F)cc3)o2)cc1,[M+H]+,245873,245875,312.13943,40,60.0,COc1ccc(CNCc2ccc(-c3ccc(F)cc3)o2)cc1,4 +pos,val,2691,POS-C018200,COc1ccc(CNCc2cccc3ccccc23)cc1,[M+H]+,250554,250556,278.15394,17,20.0,COc1ccc(CNCc2cccc3ccccc23)cc1,4 +pos,val,2692,POS-C018204,COc1ccc(CNc2cc(-c3ccco3)[nH]n2)cc1Cl,[M+H]+,512690,512692,304.08473,115,20.0,COc1ccc(CNc2cc(-c3ccco3)[nH]n2)cc1Cl,12 +pos,val,2693,POS-C018216,COc1ccc(CS(=O)(=O)c2nnc3n2CCCCC3)cc1F,[M+H]+,98827,98829,340.11257,14,15.0,COc1c(F)cc(CS(=O)(=O)c2nnc3CCCCCn32)cc1,20 +pos,val,2694,POS-C018217,COc1ccc(CSCC(=O)N/N=C/c2ccco2)cc1,[M+H]+,93528,93530,305.09544,13,15.0,COc1ccc(CSCC(=O)N/N=C/c2ccco2)cc1,4 +pos,val,2695,POS-C018223,COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)cc1,[M+H]+,409360,409362,581.29698,22,60.0,COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)cc1,7 +pos,val,2696,POS-C018225,COc1ccc(Cc2c(N)nc(-c3ccccc3)nc2N)cc1,[M+H]+,211487,211489,307.15534,14,20.0,COc1ccc(Cc2c(N)nc(-c3ccccc3)nc2N)cc1,7 +pos,val,2697,POS-C018226,COc1ccc(Cc2c(N)nc(N3CCOCC3)nc2N)cc1,[M+H]+,146654,146656,316.1768,6,20.0,COc1ccc(Cc2c(N)nc(N3CCOCC3)nc2N)cc1,7 +pos,val,2698,POS-C018231,COc1ccc(Cc2nc(-c3ccc(=O)[nH]c3)no2)cc1Cl,[M+H]+,83261,83263,318.06399,31,20.0,COc1ccc(Cc2nc(-c3ccc(=O)[nH]c3)no2)cc1Cl,6 +pos,val,2699,POS-C018240,COc1ccc(Cc2nnc(C3CCN(C(=O)c4ccc5c(c4)OCO5)CC3)s2)cc1,[M+H]+,352518,352520,438.1482,11,30.0,COc1ccc(Cc2nnc(C3CCN(C(=O)c4ccc5c(c4)OCO5)CC3)s2)cc1,7 +pos,val,2700,POS-C018241,COc1ccc(Cc2nnc(NC(=O)C3CCCO3)s2)cc1,[M+H]+,96896,96898,320.10634,17,45.0,COc1ccc(Cc2nnc(NC(=O)C3CCCO3)s2)cc1,7 +pos,val,2701,POS-C018249,COc1ccc(Cl)c2sc(N3CC(CN(C)S(=O)(=O)C4CC4)C3)nc12,[M+H]+,141411,141413,402.07074,88,60.0,COc1ccc(Cl)c2sc(N3CC(CN(C)S(=O)(=O)C4CC4)C3)nc12,7 +pos,val,2702,POS-C018271,COc1ccc(Cl)cc1C(=O)NC1CN(c2cnccn2)C1,[M+H]+,89533,89535,319.09563,41,60.0,COc1ccc(Cl)cc1C(=O)NC1CN(c2cnccn2)C1,7 +pos,val,2703,POS-C018273,COc1ccc(Cl)cc1C(=O)NCC1CC(=O)N(c2ccc(F)cc2)C1,[M+H]+,244792,244794,377.10627,9,30.0,COc1ccc(Cl)cc1C(=O)NCC1CC(=O)N(c2ccc(F)cc2)C1,7 +pos,val,2704,POS-C018277,COc1ccc(Cl)cc1C(=O)NCCn1ncc2c(N3CCCC3)nc(SC)nc21,[M+H]+,288849,288851,447.13645,12,45.0,COc1ccc(Cl)cc1C(=O)NCCn1ncc2c(N3CCCC3)nc(SC)nc21,4 +pos,val,2705,POS-C018288,COc1ccc(Cl)cc1N(CC(=O)Nc1ccc2c(c1)OCO2)S(=O)(=O)c1ccccc1,[M+H]+,329940,329942,475.07251,12,20.0,COc1c(N(CC(=O)Nc2cc3c(cc2)OCO3)S(=O)(=O)c2ccccc2)cc(Cl)cc1,4 +pos,val,2706,POS-C018299,COc1ccc(Cl)cc1NC(=O)COc1c(C)occc1=O,[M+H]+,87237,87239,324.06333,7,20.0,COc1ccc(Cl)cc1NC(=O)COc1c(C)occc1=O,3 +pos,val,2707,POS-C018300,COc1ccc(Cl)cc1NC(=O)CSc1ccnc2c1c(=O)n(C)c(=O)n2C,[M+H]+,205962,205964,421.07318,6,30.0,COc1ccc(Cl)cc1NC(=O)CSc1ccnc2c1c(=O)n(C)c(=O)n2C,4 +pos,val,2708,POS-C018305,COc1ccc(Cl)cc1NC(=O)N1CCC(N(c2ccncn2)C2CC2)CC1,[M+H]+,291747,291749,402.16913,59,20.0,COc1ccc(Cl)cc1NC(=O)N1CCC(N(c2ccncn2)C2CC2)CC1,4 +pos,val,2709,POS-C018321,COc1ccc(Cl)cc1Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1,[M+H]+,226866,226868,407.15929,133,20.0,COc1c(Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc(Cl)cc1,4 +pos,val,2710,POS-C018322,COc1ccc(Cl)cc1S(=O)(=O)N1C2CCC1CC(n1cc(C(C)(C)C)nn1)C2,[M+H]+,297571,297573,439.15652,12,60.0,COc1ccc(Cl)cc1S(=O)(=O)N1C2CCC1CC(n1cc(C(C)(C)C)nn1)C2,4 +pos,val,2711,POS-C018333,COc1ccc(Cn2c(=O)c3cccnc3n(Cc3cc(=O)n4cc(Cl)ccc4n3)c2=O)cc1,[M+H]+,361742,361744,476.11201,6,20.0,COc1ccc(Cn2c(=O)c3c(nccc3)n(Cc3cc(=O)n4cc(Cl)ccc4n3)c2=O)cc1,0 +pos,val,2712,POS-C018335,COc1ccc(Cn2c(=O)n(C(C)C)c(=O)c3oc4ccccc4c32)cc1,[M+H]+,308783,308785,365.14958,10,20.0,COc1ccc(Cn2c(=O)n(C(C)C)c(=O)c3oc4ccccc4c32)cc1,7 +pos,val,2713,POS-C018372,COc1ccc(F)cc1S(=O)(=O)NCC(c1cccs1)N1CCc2ccccc2C1,[M+H]+,335689,335691,447.12069,30,20.0,COc1ccc(F)cc1S(=O)(=O)NCC(c1cccs1)N1CCc2ccccc2C1,7 +pos,val,2714,POS-C018389,COc1ccc(N2C(=O)C(C)(C)CS2(=O)=O)cc1S(=O)(=O)NCCc1c[nH]c2ccccc12,[M+H]+,339862,339864,492.12575,122,20.0,COc1c(S(=O)(=O)NCCc2c[nH]c3ccccc23)cc(N2C(=O)C(C)(C)CS2(=O)=O)cc1,4 +pos,val,2715,POS-C018393,COc1ccc(N2C(=O)C(OC(C)=O)C2c2ccc(C)cc2)cc1,[M+H]+,250989,250991,326.13868,41,60.0,COc1ccc(N2C(=O)C(OC(C)=O)C2c2ccc(C)cc2)cc1,3 +pos,val,2716,POS-C018401,COc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)NCCc1c[nH]c2ccccc12,[M+H]+,482965,482967,464.09445,19,60.0,COc1c(S(=O)(=O)NCCc2c[nH]c3ccccc23)cc(N2C(=O)CCS2(=O)=O)cc1,4 +pos,val,2717,POS-C018402,COc1ccc(N2C(=O)CSC2c2cccc(Br)c2)c(OC)c1,[M+H]+,522478,522480,394.0107,49,20.0,COc1cc(OC)c(N2C(=O)CSC2c2cc(Br)ccc2)cc1,4 +pos,val,2718,POS-C018407,COc1ccc(N2CC(C(=O)Nc3cc(C)ccn3)CC2=O)cc1,[M+H]+,213826,213828,326.14992,18,30.0,COc1ccc(N2CC(C(=O)Nc3cc(C)ccn3)CC2=O)cc1,7 +pos,val,2719,POS-C018415,COc1ccc(N2CC(CNS(=O)(=O)c3ccc(Br)cc3)CC2=O)cc1,[M+H]+,212250,212252,439.03217,20,45.0,COc1ccc(N2CC(CNS(=O)(=O)c3ccc(Br)cc3)CC2=O)cc1,4 +pos,val,2720,POS-C018423,COc1ccc(N2CCCS2(=O)=O)cc1NC(=O)Cc1cccc2ccccc12,[M+H]+,334263,334265,411.1373,11,20.0,COc1ccc(N2CCCS2(=O)=O)cc1NC(=O)Cc1cccc2ccccc12,7 +pos,val,2721,POS-C018424,COc1ccc(N2CCCS2(=O)=O)cc1NC(=O)c1cccc(C(F)(F)F)c1,[M+H]+,206171,206173,415.09339,8,60.0,COc1ccc(N2CCCS2(=O)=O)cc1NC(=O)c1cccc(C(F)(F)F)c1,7 +pos,val,2722,POS-C018433,COc1ccc(N=Nc2c(N)n[nH]c2N)cc1,[M+H]+,2965,2967,233.11453,94,60.0,COc1ccc(N=Nc2c(N)[nH]nc2N)cc1,4 +pos,val,2723,POS-C018434,COc1ccc(NC(=O)C(C)(C)Oc2ccc(Cl)cc2)cn1,[M+H]+,462223,462225,321.10005,21,30.0,COc1ccc(NC(=O)C(C)(C)Oc2ccc(Cl)cc2)cn1,7 +pos,val,2724,POS-C018436,COc1ccc(NC(=O)C(CCSC)NC(=O)c2ccc(C)cc2)cc1,[M+H]+,292546,292548,373.15804,8,15.0,COc1ccc(NC(=O)C(CCSC)NC(=O)c2ccc(C)cc2)cc1,4 +pos,val,2725,POS-C018438,COc1ccc(NC(=O)C(Cc2ccccc2)NC(=O)c2nc(SC)ncc2Cl)cc1,[M+H]+,489456,489458,457.10956,77,15.0,COc1ccc(NC(=O)C(Cc2ccccc2)NC(=O)c2nc(SC)ncc2Cl)cc1,4 +pos,val,2726,POS-C018453,COc1ccc(NC(=O)C2CN(C)CCO2)c2cccnc12,[M+H]+,138452,138454,302.14992,150,20.0,COc1c2ncccc2c(NC(=O)C2CN(C)CCO2)cc1,4 +pos,val,2727,POS-C018476,COc1ccc(NC(=O)CSc2cc(C)nc3c(-c4ccccc4)cnn23)cc1,[M+H]+,331942,331944,405.13797,25,30.0,COc1ccc(NC(=O)CSc2cc(C)nc3c(-c4ccccc4)cnn23)cc1,4 +pos,val,2728,POS-C018487,COc1ccc(NC(=O)Cn2c(C)cc(-c3nnc(C)o3)c2C)cc1,[M+H]+,219223,219225,341.16082,57,20.0,COc1ccc(NC(=O)Cn2c(C)cc(-c3nnc(C)o3)c2C)cc1,7 +pos,val,2729,POS-C018488,COc1ccc(NC(=O)Cn2c(Nc3cc(C)cc(C)c3)nc(C)cc2=O)cc1Cl,[M+H]+,335445,335447,427.15314,13,20.0,COc1ccc(NC(=O)Cn2c(Nc3cc(C)cc(C)c3)nc(C)cc2=O)cc1Cl,7 +pos,val,2730,POS-C018490,COc1ccc(NC(=O)Cn2cc(OC)c(=O)cc2CN2CCOCC2)cc1OC,[M+H]+,323299,323301,418.19726,15,60.0,COc1ccc(NC(=O)Cn2cc(OC)c(=O)cc2CN2CCOCC2)cc1OC,7 +pos,val,2731,POS-C018492,COc1ccc(NC(=O)Cn2nc(C3CC3)ccc2=O)c(C)c1,[M+H]+,175804,175806,314.14992,13,15.0,COc1ccc(NC(=O)Cn2nc(C3CC3)ccc2=O)c(C)c1,4 +pos,val,2732,POS-C018493,COc1ccc(NC(=O)Cn2nc3nc(N4CCSCC4)ccn3c2=O)cc1OC,[M+H]+,260773,260775,431.1496,80,20.0,COc1c(OC)cc(NC(=O)Cn2nc3nc(N4CCSCC4)ccn3c2=O)cc1,4 +pos,val,2733,POS-C018505,COc1ccc(NC(=O)N2CCN(c3ccncc3Cl)CC2)cc1F,[M+H]+,170126,170128,365.11751,80,20.0,COc1c(F)cc(NC(=O)N2CCN(c3c(Cl)cncc3)CC2)cc1,4 +pos,val,2734,POS-C018509,COc1ccc(NC(=O)NC(CC2CCOC2)c2ccccc2)cn1,[M+H]+,261986,261988,342.18122,77,60.0,COc1ncc(NC(=O)NC(CC2CCOC2)c2ccccc2)cc1,7 +pos,val,2735,POS-C018510,COc1ccc(NC(=O)NCC#CCN2CCCCC2)cc1,[M+H]+,470492,470494,302.1863,71,30.0,COc1ccc(NC(=O)NCC#CCN2CCCCC2)cc1,7 +pos,val,2736,POS-C018515,COc1ccc(NC(=O)NCC2CCCO2)c(C)n1,[M+H]+,50236,50238,266.14992,45,60.0,COc1nc(C)c(NC(=O)NCC2CCCO2)cc1,7 +pos,val,2737,POS-C018517,COc1ccc(NC(=O)NCCOc2ccccc2)c(OC)c1,[M+H]+,524778,524780,317.14958,30,60.0,COc1ccc(NC(=O)NCCOc2ccccc2)c(OC)c1,7 +pos,val,2738,POS-C018518,COc1ccc(NC(=O)NCCn2ncccc2=O)c(OC)c1,[M+H]+,101062,101064,319.14008,18,20.0,COc1ccc(NC(=O)NCCn2ncccc2=O)c(OC)c1,4 +pos,val,2739,POS-C018527,COc1ccc(NC(=O)Nc2cnc(OC)nc2N2CCCC2)c(C)c1,[M+H]+,229546,229548,358.18737,125,60.0,COc1cc(C)c(NC(=O)Nc2cnc(OC)nc2N2CCCC2)cc1,7 +pos,val,2740,POS-C018532,COc1ccc(NC(=O)[C@H]2CC2(C)C)cc1Cl,[M+H]+,44969,44971,254.09423,28,20.0,COc1c(Cl)cc(NC(=O)[C@H]2CC2(C)C)cc1,7 +pos,val,2741,POS-C018549,COc1ccc(NC(=O)c2ccc3nccn3n2)cc1Cl,[M+H]+,56299,56301,303.06433,10,45.0,COc1ccc(NC(=O)c2ccc3nccn3n2)cc1Cl,7 +pos,val,2742,POS-C018554,COc1ccc(NC(=O)c2cccn2-c2cccnc2)cc1OC,[M+H]+,207456,207458,324.13427,8,20.0,COc1ccc(NC(=O)c2cccn2-c2cccnc2)cc1OC,4 +pos,val,2743,POS-C018557,COc1ccc(NC(=O)c2ccco2)cc1N1CCCCC1=O,[M+H]+,171710,171712,315.13393,140,20.0,COc1ccc(NC(=O)c2ccco2)cc1N1CCCCC1=O,7 +pos,val,2744,POS-C018561,COc1ccc(NC(=O)c2cn(-c3cc(N4CCCC(C)C4)ncn3)cn2)c(OC)c1,[M+H]+,341415,341417,423.21391,97,20.0,COc1ccc(NC(=O)c2cn(-c3cc(N4CCCC(C)C4)ncn3)cn2)c(OC)c1,4 +pos,val,2745,POS-C018574,COc1ccc(NC(=S)NC(=O)c2cccs2)cc1OC,[M+H]+,61680,61682,323.05186,29,60.0,COc1ccc(NC(=S)NC(=O)c2cccs2)cc1OC,4 +pos,val,2746,POS-C018582,COc1ccc(NC(C)=O)cc1NC(=O)c1ccnc(NC(=O)C(C)C)c1,[M+H]+,260425,260427,371.17138,29,20.0,COc1c(NC(=O)c2cc(NC(=O)C(C)C)ncc2)cc(NC(C)=O)cc1,7 +pos,val,2747,POS-C018588,COc1ccc(NS(=O)(=O)c2cc(-c3[nH]ncc3C(=O)N3CCCC3)oc2C)c(C)c1,[M+H]+,318739,318741,445.15402,11,20.0,COc1ccc(NS(=O)(=O)c2cc(-c3[nH]ncc3C(=O)N3CCCC3)oc2C)c(C)c1,7 +pos,val,2748,POS-C018594,COc1ccc(NS(=O)(=O)c2ccc3c(c2)CC(=O)N3C)cn1,[M+H]+,90951,90953,334.0856,56,20.0,COc1ncc(NS(=O)(=O)c2cc3c(cc2)N(C)C(=O)C3)cc1,4 +pos,val,2749,POS-C018600,COc1ccc(Nc2c(C(=O)N3CCSCC3)cnc3ccc(F)cc23)cc1Cl,[M+H]+,306229,306231,432.09433,13,45.0,COc1ccc(Nc2c(C(=O)N3CCSCC3)cnc3ccc(F)cc23)cc1Cl,7 +pos,val,2750,POS-C018606,COc1ccc(Nc2nc(-c3ccoc3)cs2)c(OC)c1,[M+H]+,87992,87994,303.07979,41,45.0,COc1ccc(Nc2nc(-c3ccoc3)cs2)c(OC)c1,8 +pos,val,2751,POS-C018610,COc1ccc(Nc2nc(N3CCCC3)nc3[nH]ncc23)cc1,[M+H]+,518353,518355,311.16148,20,60.0,COc1ccc(Nc2nc(N3CCCC3)nc3[nH]ncc23)cc1,4 +pos,val,2752,POS-C018621,COc1ccc(Nc2ncnc3c2ncn3C)cc1OC1CCCC1,[M+H]+,474835,474837,340.1768,16,30.0,COc1c(OC2CCCC2)cc(Nc2c3ncn(C)c3ncn2)cc1,7 +pos,val,2753,POS-C018647,COc1ccc(OC)c(C(=O)N[C@@H]2CN3CCC2CC3)c1,[M+H]+,148296,148298,291.17032,52,60.0,COc1cc(C(=O)N[C@@H]2CN3CCC2CC3)c(OC)cc1,7 +pos,val,2754,POS-C018654,COc1ccc(OC)c(C2C3=C(CC(c4ccccc4O)CC3=O)Nc3onc(C)c32)c1,[M+H]+,375729,375731,433.1758,117,60.0,COc1cc(C2C3=C(CC(c4ccccc4O)CC3=O)Nc3c2c(C)no3)c(OC)cc1,4 +pos,val,2755,POS-C018669,COc1ccc(OC)c(COCC(O)CN2CCN(c3ccccc3OC)CC2)c1,[M+H]+,360077,360079,417.2384,27,20.0,COc1ccc(OC)c(COCC(O)CN2CCN(c3ccccc3OC)CC2)c1,7 +pos,val,2756,POS-C018676,COc1ccc(OC)c(NC(=O)Cc2noc3ccccc23)c1,[M+H]+,466837,466839,313.11828,86,60.0,COc1ccc(OC)c(NC(=O)Cc2noc3ccccc23)c1,4 +pos,val,2757,POS-C018678,COc1ccc(OC)c(NC(=O)Cn2c(=O)n(C3CCCC3)c3ncccc32)c1,[M+H]+,318622,318624,397.18703,43,20.0,COc1ccc(OC)c(NC(=O)Cn2c(=O)n(C3CCCC3)c3ncccc32)c1,7 +pos,val,2758,POS-C018680,COc1ccc(OC)c(NC(=O)N2CCc3cn(CC(C)C)c4cccc(c34)C2)c1,[M+H]+,369381,369383,408.22817,41,60.0,COc1ccc(OC)c(NC(=O)N2CCc3cn(CC(C)C)c4cccc(c34)C2)c1,7 +pos,val,2759,POS-C018684,COc1ccc(OC)c(NC(=O)c2ccc(C(=O)Nc3cc(OC)ccc3OC)cc2)c1,[M+H]+,365612,365614,437.17071,25,20.0,COc1ccc(OC)c(NC(=O)c2ccc(C(=O)Nc3cc(OC)ccc3OC)cc2)c1,4 +pos,val,2760,POS-C018691,COc1ccc(OC)c(Nc2nc(=O)c(C(C)(C)C)n[nH]2)c1,[M+H]+,106667,106669,305.16082,150,20.0,COc1cc(Nc2nc(=O)c(C(C)(C)C)n[nH]2)c(OC)cc1,7 +pos,val,2761,POS-C018700,COc1ccc(OC)c(S(=O)(=O)NCc2c(-c3ccccc3)nc3sc(C)nn23)c1,[M+H]+,283494,283496,445.09987,23,45.0,COc1ccc(OC)c(S(=O)(=O)NCc2c(-c3ccccc3)nc3sc(C)nn23)c1,7 +pos,val,2762,POS-C018702,COc1ccc(OC)c(S(=O)(=O)Nc2cccc(N3CCCC3=O)c2)c1,[M+H]+,218080,218082,377.11657,20,15.0,COc1ccc(OC)c(S(=O)(=O)Nc2cccc(N3CCCC3=O)c2)c1,7 +pos,val,2763,POS-C018704,COc1ccc(OC)c2[nH]c(C(=O)N[C@@H](C(=O)O)c3ccc(O)cc3)cc12,[M+H]+,246784,246786,371.12376,150,20.0,COc1c2cc(C(=O)N[C@@H](C(=O)O)c3ccc(O)cc3)[nH]c2c(OC)cc1,4 +pos,val,2764,POS-C018707,COc1ccc(OC)c2[nH]c(SCc3csc(NC(C)=O)n3)nc12,[M+H]+,94342,94344,365.07366,36,20.0,COc1c2nc(SCc3csc(NC(C)=O)n3)[nH]c2c(OC)cc1,7 +pos,val,2765,POS-C018710,COc1ccc(OC)c2c1CC[C@](NC(C)=O)(C(C)=O)C2,[M+H]+,147431,147433,292.15433,24,30.0,COc1ccc(OC)c2c1CC[C@](NC(C)=O)(C(C)=O)C2,7 +pos,val,2766,POS-C018722,COc1ccc(OCC(=O)N2CCC(c3ccccc3)C2)cc1,[M+H]+,534595,534597,312.15942,41,30.0,COc1ccc(OCC(=O)N2CCC(c3ccccc3)C2)cc1,7 +pos,val,2767,POS-C018723,COc1ccc(OCC(=O)N2CCN(c3ccc(-c4nc(C)c(C)s4)cn3)CC2)cc1,[M+H]+,492657,492659,439.17984,144,20.0,COc1ccc(OCC(=O)N2CCN(c3ccc(-c4nc(C)c(C)s4)cn3)CC2)cc1,7 +pos,val,2768,POS-C018755,COc1ccc(Oc2ncccc2NC(C)=O)c(C(N)=O)c1,[M+H]+,90865,90867,302.11353,13,15.0,COc1cc(C(N)=O)c(Oc2c(NC(C)=O)cccn2)cc1,15 +pos,val,2769,POS-C018772,COc1ccc(S(=O)(=O)N(C)c2nc3ccccc3n3c(CC(C)C)nnc23)cc1,[M+H]+,316187,316189,426.15944,36,60.0,COc1ccc(S(=O)(=O)N(C)c2nc3ccccc3n3c(CC(C)C)nnc23)cc1,7 +pos,val,2770,POS-C018779,COc1ccc(S(=O)(=O)N2CCCC(S(C)(=O)=O)CC2)cc1C(=O)O,[M+H]+,109836,109838,392.08322,91,20.0,COc1c(C(=O)O)cc(S(=O)(=O)N2CCCC(S(C)(=O)=O)CC2)cc1,4 +pos,val,2771,POS-C018780,COc1ccc(S(=O)(=O)N2CCCC(c3nnc4n3CCCCC4)C2)cc1Cl,[M+H]+,266498,266500,425.14086,26,60.0,COc1c(Cl)cc(S(=O)(=O)N2CCCC(c3nnc4CCCCCn43)C2)cc1,3 +pos,val,2772,POS-C018782,COc1ccc(S(=O)(=O)N2CCCC2C(=O)NCc2csc(C)n2)cc1OC,[M+H]+,228792,228794,426.11519,48,60.0,COc1ccc(S(=O)(=O)N2CCCC2C(=O)NCc2csc(C)n2)cc1OC,7 +pos,val,2773,POS-C018785,COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(C)(C)C,[M+H]+,196908,196910,326.17844,38,45.0,COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(C)(C)C,7 +pos,val,2774,POS-C018796,COc1ccc(S(=O)(=O)NC(=O)C(C)OCC2CC2)cc1,[M+H]+,74839,74841,314.10567,37,20.0,COc1ccc(S(=O)(=O)NC(=O)C(C)OCC2CC2)cc1,4 +pos,val,2775,POS-C018803,COc1ccc(S(=O)(=O)NCC(=O)NC2CC2)cc1OC,[M+H]+,49147,49149,315.10092,60,20.0,COc1ccc(S(=O)(=O)NCC(=O)NC2CC2)cc1OC,4 +pos,val,2776,POS-C018816,COc1ccc(S(=O)(=O)NCc2nccc(N(C)C)n2)cc1C,[M+H]+,106747,106749,337.13289,16,20.0,COc1c(C)cc(S(=O)(=O)NCc2nccc(N(C)C)n2)cc1,7 +pos,val,2777,POS-C018819,COc1ccc(S(=O)(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1,[M+H]+,211063,211065,375.10092,123,20.0,COc1ccc(S(=O)(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1,4 +pos,val,2778,POS-C018820,COc1ccc(S(=O)(=O)Nc2cc(-c3cn4ccc(C)cc4n3)ccc2C)cc1OC,[M+H]+,352501,352503,438.1482,28,20.0,COc1ccc(S(=O)(=O)Nc2cc(-c3cn4ccc(C)cc4n3)ccc2C)cc1OC,4 +pos,val,2779,POS-C018839,COc1ccc(S(C)(=O)=O)cc1C(=O)NC1CCN(Cc2ccccc2)C1=O,[M+H]+,287286,287288,403.13222,62,20.0,COc1c(C(=O)NC2CCN(Cc3ccccc3)C2=O)cc(S(C)(=O)=O)cc1,4 +pos,val,2780,POS-C018846,COc1ccc([C@@H](Oc2ccc3c(cnn3-c3ccc(F)cc3)c2)[C@H](C)NC(=O)C2CC2)cn1,[M+H]+,384545,384547,461.19835,137,20.0,COc1ncc([C@@H](Oc2cc3c(cc2)n(-c2ccc(F)cc2)nc3)[C@H](C)NC(=O)C2CC2)cc1,7 +pos,val,2781,POS-C018855,COc1ccc([C@@H]2CNC(=O)C2)cc1OC1CCCC1,[M+H]+,147187,147189,276.15942,73,20.0,COc1c(OC2CCCC2)cc([C@@H]2CNC(=O)C2)cc1,4 +pos,val,2782,POS-C018859,COc1ccc([C@@H]2O[C@@H](c3ccc(OC)c(OC)c3)[C@@H](C)[C@@H]2C)cc1OC,[M+H]+,343869,343871,373.20095,12,20.0,COc1c(OC)cc([C@@H]2O[C@@H](c3cc(OC)c(OC)cc3)[C@@H](C)[C@@H]2C)cc1,4 +pos,val,2783,POS-C018866,COc1ccc([C@H]2OC[C@H]3O[C@@H](O[C@H]4[C@@H]2NC[C@@H]4O)[C@H](O)[C@H]3O)cc1,[M+H]+,192078,192080,354.15473,150,20.0,COc1ccc([C@H]2OC[C@H]3O[C@@H](O[C@H]4[C@@H]2NC[C@@H]4O)[C@H](O)[C@H]3O)cc1,7 +pos,val,2784,POS-C018870,COc1ccc([C@H]2Sc3ccccc3NC(=O)[C@@H]2O)cc1,[M+H]+,125179,125181,302.08454,31,20.0,COc1ccc([C@H]2Sc3ccccc3NC(=O)[C@@H]2O)cc1,4 +pos,val,2785,POS-C018871,COc1ccc([N+](=O)[O-])c(S(=O)(=O)c2ccc(Cl)cc2)n1,[M+H]+,35021,35023,328.99935,19,30.0,COc1nc(S(=O)(=O)c2ccc(Cl)cc2)c([N+](=O)[O-])cc1,4 +pos,val,2786,POS-C018873,COc1ccc2[nH]c(=O)c(CCC(=O)NCCCN3CCCC(C)C3)cc2c1,[M+H]+,345771,345773,386.24382,5,20.0,COc1cc2c(cc1)[nH]c(=O)c(CCC(=O)NCCCN1CCCC(C)C1)c2,7 +pos,val,2787,POS-C018883,COc1ccc2[nH]c3c(-c4cccc5ccccc45)nccc3c2c1,[M+H]+,328326,328328,325.13354,5,20.0,COc1cc2c(cc1)[nH]c1c2ccnc1-c1cccc2ccccc12,5 +pos,val,2788,POS-C018890,COc1ccc2[nH]cc(CC(=O)NC3CCN(c4nccs4)CC3)c2c1,[M+H]+,260183,260185,371.15362,28,45.0,COc1cc2c(cc1)[nH]cc2CC(=O)NC1CCN(c2nccs2)CC1,7 +pos,val,2789,POS-C018891,COc1ccc2[nH]cc(CC(=O)O)c2c1,[M+H]+,12247,12249,206.08117,9,20.0,COc1cc2c(cc1)[nH]cc2CC(=O)O,4 +pos,val,2790,POS-C018894,COc1ccc2[nH]cc(CCNC(=O)C(c3ccccc3)c3ccccc3)c2c1,[M+H]+,375508,375510,385.19105,54,60.0,COc1cc2c(cc1)[nH]cc2CCNC(=O)C(c1ccccc1)c1ccccc1,7 +pos,val,2791,POS-C018904,COc1ccc2[nH]cc(CCNC(=O)c3cc(=O)cco3)c2c1,[M+H]+,466736,466738,313.11828,128,30.0,COc1cc2c(cc1)[nH]cc2CCNC(=O)c1cc(=O)cco1,4 +pos,val,2792,POS-C018918,COc1ccc2c(=O)c(C(=O)NCCc3cnc[nH]3)c[nH]c2c1,[M+H]+,128340,128342,313.12952,10,30.0,COc1ccc2c(=O)c(C(=O)NCCc3cnc[nH]3)c[nH]c2c1,15 +pos,val,2793,POS-C018922,COc1ccc2c(=O)cc(-c3ccc(Cl)cc3Cl)oc2c1,[M+H]+,115761,115763,321.00798,9,20.0,COc1ccc2c(=O)cc(-c3ccc(Cl)cc3Cl)oc2c1,4 +pos,val,2794,POS-C018925,COc1ccc2c(=O)n(CC(=O)N3CCN(C(=O)C4CC4)CC3)cnc2c1,[M+H]+,260412,260414,371.17138,29,60.0,COc1cc2c(cc1)c(=O)n(CC(=O)N1CCN(C(=O)C3CC3)CC1)cn2,7 +pos,val,2795,POS-C018929,COc1ccc2c(=O)n(CC3CCN(Cc4ccc(C#N)cc4F)CC3)cnc2c1,[M+H]+,352155,352157,407.18778,16,30.0,COc1ccc2c(=O)n(CC3CCN(Cc4ccc(C#N)cc4F)CC3)cnc2c1,4 +pos,val,2796,POS-C018938,COc1ccc2c(C)c(-c3ccc(Cl)cc3)c(=O)oc2c1,[M+H]+,157562,157564,301.0626,40,20.0,COc1ccc2c(C)c(-c3ccc(Cl)cc3)c(=O)oc2c1,4 +pos,val,2797,POS-C018939,COc1ccc2c(C)c(CC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)c(=O)oc2c1OC,[M+H]+,375883,375885,465.16563,150,20.0,COc1c(OC)c2c(cc1)c(C)c(CC(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)O)c(=O)o2,4 +pos,val,2798,POS-C018944,COc1ccc2c(C)c(CCC(=O)N[C@H](CSCc3ccccc3)C(=O)O)c(=O)oc2c1C,[M+H]+,378688,378690,470.16318,40,60.0,COc1c(C)c2c(cc1)c(C)c(CCC(=O)N[C@H](CSCc1ccccc1)C(=O)O)c(=O)o2,7 +pos,val,2799,POS-C018945,COc1ccc2c(C)c(CCC(=O)Nc3ccc(Cn4cncn4)cc3)c(=O)oc2c1,[M+H]+,491863,491865,419.17138,41,60.0,COc1cc2c(cc1)c(C)c(CCC(=O)Nc1ccc(Cn3cncn3)cc1)c(=O)o2,4 +pos,val,2800,POS-C018964,COc1ccc2c(c1)/C(=C/c1cnc[nH]1)C(=O)N2,[M+H]+,37173,37175,242.0924,18,20.0,COc1cc2c(cc1)NC(=O)/C2=C\c1cnc[nH]1,7 +pos,val,2801,POS-C018973,COc1ccc2c(c1)C1(CCN(C(=O)NCCc3ccccc3)C1)C(=O)N2C,[M+H]+,339551,339553,380.19687,10,20.0,COc1ccc2c(c1)C1(CCN(C(=O)NCCc3ccccc3)C1)C(=O)N2C,4 +pos,val,2802,POS-C018976,COc1ccc2c(c1)C=C(C(=O)N1CCC(C(=O)O)CC1)CO2,[M+H]+,524277,524279,318.1336,120,20.0,COc1cc2c(cc1)OCC(C(=O)N1CCC(C(=O)O)CC1)=C2,4 +pos,val,2803,POS-C018980,COc1ccc2c(c1)CC(CN1C[C@@H](O)[C@@H](O)C1)O2,[M+H]+,74635,74637,266.13868,19,20.0,COc1cc2c(cc1)OC(CN1C[C@@H](O)[C@@H](O)C1)C2,7 +pos,val,2804,POS-C018983,COc1ccc2c(c1)CCCN2C(=O)Nc1ccc(Cl)cc1,[M+H]+,166184,166186,317.10513,47,20.0,COc1ccc2c(c1)CCCN2C(=O)Nc1ccc(Cl)cc1,4 +pos,val,2805,POS-C018986,COc1ccc2c(c1)CCN(C(=O)Nc1ccc3c(n1)CCC3)CC2,[M+H]+,289471,289473,338.1863,4,20.0,COc1cc2c(cc1)CCN(C(=O)Nc1nc3c(cc1)CCC3)CC2,7 +pos,val,2806,POS-C018987,COc1ccc2c(c1)CCN2C(=O)C(C)(C)c1cccnc1,[M+H]+,217038,217040,297.15975,95,20.0,COc1cc2c(cc1)N(C(=O)C(C)(C)c1cnccc1)CC2,7 +pos,val,2807,POS-C018991,COc1ccc2c(c1)CN(C)CC2c1ccc(Cl)c(Cl)c1,[M+H]+,166035,166037,322.076,115,20.0,COc1cc2c(cc1)C(c1cc(Cl)c(Cl)cc1)CN(C)C2,7 +pos,val,2808,POS-C018993,COc1ccc2c(c1)C[C@H](C(=O)Nc1ccc(-c3cn[nH]c3)cc1OCCN(C)C)CO2,[M+H]+,368987,368989,437.21833,20,20.0,COc1cc2c(cc1)OC[C@@H](C(=O)Nc1c(OCCN(C)C)cc(-c3c[nH]nc3)cc1)C2,7 +pos,val,2809,POS-C018996,COc1ccc2c(c1)N(C(C)=O)C(C)(C)c1ssc(=S)c1-2,[M+H]+,91532,91534,338.03377,13,20.0,COc1cc2c(cc1)-c1c(ssc1=S)C(C)(C)N2C(C)=O,4 +pos,val,2810,POS-C019001,COc1ccc2c(c1)NC(C(=O)O)CC2,[M+H]+,14980,14982,208.09682,51,60.0,COc1cc2c(cc1)CCC(C(=O)O)N2,4 +pos,val,2811,POS-C019015,COc1ccc2c(c1)c(C(=O)O)c(C)n2C,[M+H]+,25858,25860,220.09682,41,60.0,COc1cc2c(cc1)n(C)c(C)c2C(=O)O,7 +pos,val,2812,POS-C019016,COc1ccc2c(c1)c(C1=C(c3c[nH]c4ccccc34)C(=O)NC1=O)cn2CCCN(C)C,[M+H]+,385402,385404,443.20777,6,20.0,COc1cc2c(cc1)n(CCCN(C)C)cc2C1=C(c2c[nH]c3ccccc23)C(=O)NC1=O,7 +pos,val,2813,POS-C019021,COc1ccc2c(c1)cc(C(=O)N[C@@H](C)C(=O)NCCc1c[nH]c3ccccc13)n2C,[M+H]+,367350,367352,419.20777,19,20.0,COc1cc2c(cc1)n(C)c(C(=O)N[C@@H](C)C(=O)NCCc1c[nH]c3ccccc13)c2,4 +pos,val,2814,POS-C019025,COc1ccc2c(c1)sc1nc(=O)n(-c3cccc(Cl)c3)c(=O)n12,[M+H]+,115870,115872,360.02042,27,30.0,COc1cc2c(cc1)n1c(=O)n(-c3cc(Cl)ccc3)c(=O)nc1s2,4 +pos,val,2815,POS-C019026,COc1ccc2c(c1)sc1nc(O)c(-c3ccccc3)c(=O)n12,[M+H]+,156949,156951,325.06414,8,60.0,COc1ccc2c(c1)sc1nc(O)c(-c3ccccc3)c(=O)n12,4 +pos,val,2816,POS-C019027,COc1ccc2c(c1Cl)C(NC1CCN(C(C)=O)CC1)CCC2,[M+H]+,232651,232653,337.16773,16,15.0,COc1c(Cl)c2c(cc1)CCCC2NC1CCN(C(C)=O)CC1,4 +pos,val,2817,POS-C019037,COc1ccc2c(c1OC)CN(C)CCc1cc3c(cc1C(=O)C2)OCO3,[M+H]+,316698,316700,370.1649,41,45.0,COc1c(OC)c2c(cc1)CC(=O)c1cc3c(cc1CCN(C)C2)OCO3,7 +pos,val,2818,POS-C019039,COc1ccc2c(c1OCc1ccccc1)C[C@@H](C(=O)O)N(C(=O)C(c1ccccc1)c1ccccc1)C2,[M+H]+,410221,410223,508.21185,44,60.0,COc1c(OCc2ccccc2)c2c(cc1)CN(C(=O)C(c1ccccc1)c1ccccc1)[C@H](C(=O)O)C2,3 +pos,val,2819,POS-C019042,COc1ccc2c(ccn2CC(=O)O)c1,[M+H]+,12172,12174,206.08117,31,20.0,COc1cc2c(cc1)n(CC(=O)O)cc2,3 +pos,val,2820,POS-C019050,COc1ccc2c3c(c(=O)oc2c1OCC(N)=O)CCCC3,[M+H]+,132964,132966,304.11795,73,60.0,COc1ccc2c3c(c(=O)oc2c1OCC(N)=O)CCCC3,4 +pos,val,2821,POS-C019054,COc1ccc2c3c1O[C@H]1C[C@@H](O)CC[C@@]31CCN(C)C2,[M+H]+,191829,191831,290.17507,15,30.0,COc1ccc2c3c1O[C@H]1C[C@@H](O)CC[C@@]31CCN(C)C2,7 +pos,val,2822,POS-C019067,COc1ccc2cc(C(=O)N3CCC(CC(=O)NCCc4c[nH]c5ccc(OC)cc45)CC3)[nH]c2c1,[M+H]+,399242,399244,489.24963,27,20.0,COc1cc2c(cc1)cc(C(=O)N1CCC(CC(=O)NCCc3c[nH]c4c3cc(OC)cc4)CC1)[nH]2,7 +pos,val,2823,POS-C019068,COc1ccc2cc(C(=O)N3CCC(O)(Cc4ccncc4)CC3)c(C)nc2c1,[M+H]+,354816,354818,392.19687,41,60.0,COc1cc2nc(C)c(C(=O)N3CCC(O)(Cc4ccncc4)CC3)cc2cc1,7 +pos,val,2824,POS-C019070,COc1ccc2cc(C(=O)NC3CCN(c4cn(C)c(=O)n(C)c4=O)CC3)[nH]c2c1,[M+H]+,320698,320700,412.19793,51,20.0,COc1ccc2cc(C(=O)NC3CCN(c4cn(C)c(=O)n(C)c4=O)CC3)[nH]c2c1,7 +pos,val,2825,POS-C019074,COc1ccc2cc(C(=O)O)c(C)nc2c1,[M+H]+,23180,23182,218.08117,12,20.0,COc1cc2nc(C)c(C(=O)O)cc2cc1,7 +pos,val,2826,POS-C019081,COc1ccc2cc(C3SCC(=O)N3c3ccc(F)cc3F)ccc2c1,[M+H]+,274491,274493,372.08643,3,30.0,COc1cc2c(cc1)cc(C1SCC(=O)N1c1c(F)cc(F)cc1)cc2,3 +pos,val,2827,POS-C019082,COc1ccc2cc(N(C)C(=O)C3=NOC4C(O)C=CC(O)C4(O)C3)c(=O)oc2c1OC,[M+H]+,313369,313371,447.13981,150,20.0,COc1c(OC)c2c(cc1)cc(N(C)C(=O)C1=NOC3C(O)C=CC(O)C3(O)C1)c(=O)o2,7 +pos,val,2828,POS-C019084,COc1ccc2cc(OCC3(C(=O)O)CN(C(=O)c4ccc(F)cc4)C3)ccc2c1,[M+H]+,349109,349111,410.13983,20,20.0,COc1cc2c(cc1)cc(OCC1(C(=O)O)CN(C(=O)c3ccc(F)cc3)C1)cc2,4 +pos,val,2829,POS-C019085,COc1ccc2cc(S(=O)(=O)N3CCCCC3C)ccc2c1,[M+H]+,469825,469827,320.13149,25,30.0,COc1ccc2cc(S(=O)(=O)N3CCCCC3C)ccc2c1,7 +pos,val,2830,POS-C019099,COc1ccc2ccc(=O)oc2c1C[C@@H]1OC1(C)C,[M+H]+,94729,94731,261.11213,49,20.0,COc1ccc2ccc(=O)oc2c1C[C@@H]1OC1(C)C,4 +pos,val,2831,POS-C019108,COc1ccc2ccccc2c1C1NC(=O)NC2=C1C(=O)N(CCN1CCOCC1)C2,[M+H]+,356266,356268,423.20268,6,20.0,COc1ccc2ccccc2c1C1NC(=O)NC2=C1C(=O)N(CCN1CCOCC1)C2,7 +pos,val,2832,POS-C019120,COc1ccc2nc(-c3ccc(C)c(NS(=O)(=O)c4cc(C)c(C)cc4C)c3)cn2n1,[M+H]+,353807,353809,437.16419,150,20.0,COc1ccc2nc(-c3ccc(C)c(NS(=O)(=O)c4cc(C)c(C)cc4C)c3)cn2n1,4 +pos,val,2833,POS-C019129,COc1ccc2nc(C(=O)NCc3cc(F)ccc3F)cn2n1,[M+H]+,83515,83517,319.10011,52,20.0,COc1ccc2nc(C(=O)NCc3cc(F)ccc3F)cn2n1,7 +pos,val,2834,POS-C019147,COc1ccc2nc(Nc3nc4ccccc4s3)sc2c1,[M+H]+,82889,82891,314.04163,56,20.0,COc1ccc2nc(Nc3nc4ccccc4s3)sc2c1,5 +pos,val,2835,POS-C019156,COc1ccc2nc3ccc(OC)cc3c(SCCCN)c2c1,[M+H]+,217082,217084,329.13182,86,20.0,COc1cc2c(cc1)nc1ccc(OC)cc1c2SCCCN,4 +pos,val,2836,POS-C019172,COc1ccc2nccc(N3CC(Cn4cc(Br)cn4)C3)c2c1,[M+H]+,165970,165972,373.06585,121,20.0,COc1ccc2nccc(N3CC(Cn4cc(Br)cn4)C3)c2c1,7 +pos,val,2837,POS-C019174,COc1ccc2nnc(CNC(=O)C3CCCN(C(=O)OC(C)(C)C)C3)n2n1,[M+H]+,235574,235576,391.20883,29,15.0,COc1nn2c(CNC(=O)C3CCCN(C(=O)OC(C)(C)C)C3)nnc2cc1,4 +pos,val,2838,POS-C019180,COc1ccc2oc(-c3csc(NC(=O)C4CC4)n3)cc2c1,[M+H]+,121169,121171,315.07979,23,30.0,COc1ccc2oc(-c3csc(NC(=O)C4CC4)n3)cc2c1,4 +pos,val,2839,POS-C019201,COc1cccc(-c2c(C(=O)O)nnn2-c2ccc3c(c2)OCCO3)c1,[M+H]+,202208,202210,354.10845,138,20.0,COc1cccc(-c2c(C(=O)O)nnn2-c2ccc3c(c2)OCCO3)c1,4 +pos,val,2840,POS-C019203,COc1cccc(-c2c[nH]cc2C(=O)O)c1,[M+H]+,23215,23217,218.08117,44,60.0,COc1cccc(-c2c[nH]cc2C(=O)O)c1,3 +pos,val,2841,POS-C019207,COc1cccc(-c2cc(=O)c3ccccc3o2)c1N,[M+H]+,119697,119699,268.09682,40,60.0,COc1cccc(-c2cc(=O)c3ccccc3o2)c1N,7 +pos,val,2842,POS-C019211,COc1cccc(-c2cc(C(=O)N3CCN(c4cc(C(F)(F)F)ncn4)CC3)n(C)n2)c1,[M+H]+,541775,541777,447.17508,95,60.0,COc1cccc(-c2nn(C)c(C(=O)N3CCN(c4ncnc(C(F)(F)F)c4)CC3)c2)c1,7 +pos,val,2843,POS-C019222,COc1cccc(-c2cc(NCc3ccc4c(c3)OCO4)nc(N)n2)c1,[M+H]+,247258,247260,351.14517,4,20.0,COc1cccc(-c2cc(NCc3cc4c(cc3)OCO4)nc(N)n2)c1,7 +pos,val,2844,POS-C019223,COc1cccc(-c2cc3c(=O)n(Cc4ccccc4OC(F)(F)F)ccn3n2)c1,[M+H]+,303438,303440,416.12165,60,20.0,COc1cccc(-c2cc3c(=O)n(Cc4ccccc4OC(F)(F)F)ccn3n2)c1,7 +pos,val,2845,POS-C019224,COc1cccc(-c2cc3nc(-c4ccccc4)cc(=O)n3[nH]2)c1,[M+H]+,240287,240289,318.1237,4,20.0,COc1cccc(-c2cc3nc(-c4ccccc4)cc(=O)n3[nH]2)c1,7 +pos,val,2846,POS-C019225,COc1cccc(-c2cc3nc(-c4cccnc4)c(C#N)c(N)n3n2)c1,[M+H]+,239637,239639,343.13018,5,20.0,COc1cccc(-c2nn3c(N)c(C#N)c(-c4cnccc4)nc3c2)c1,4 +pos,val,2847,POS-C019236,COc1cccc(-c2cn3nc(-c4cccs4)sc3n2)c1,[M+H]+,82876,82878,314.04163,19,60.0,COc1cccc(-c2cn3nc(-c4cccs4)sc3n2)c1,4 +pos,val,2848,POS-C019244,COc1cccc(-c2nc(C)c(C(=O)O)s2)c1,[M+H]+,23272,23274,250.05324,150,20.0,COc1cccc(-c2nc(C)c(C(=O)O)s2)c1,7 +pos,val,2849,POS-C019245,COc1cccc(-c2nc(CC(=O)N[C@@H](CC(C)C)C(=O)O)cs2)c1OC,[M+H]+,264554,264556,393.14787,111,20.0,COc1cccc(-c2nc(CC(=O)N[C@@H](CC(C)C)C(=O)O)cs2)c1OC,7 +pos,val,2850,POS-C019261,COc1cccc(-c2oc3ccccc3c(=O)c2O)c1,[M+H]+,117882,117884,269.08083,25,20.0,COc1cccc(-c2c(O)c(=O)c3ccccc3o2)c1,4 +pos,val,2851,POS-C019266,COc1cccc(/C=N/N(C(=O)C(F)(F)F)c2ccc(C)cc2C)c1,[M+H]+,206114,206116,351.13149,87,20.0,COc1cccc(/C=N/N(C(=O)C(F)(F)F)c2c(C)cc(C)cc2)c1,4 +pos,val,2852,POS-C019269,COc1cccc(/C=N/NC(=O)C2CCN(Cc3ccc(F)cc3Cl)CC2)c1OC,[M+H]+,338971,338973,434.16412,43,60.0,COc1cccc(/C=N/NC(=O)C2CCN(Cc3c(Cl)cc(F)cc3)CC2)c1OC,7 +pos,val,2853,POS-C019283,COc1cccc(C(=O)N/N=C(/c2ccccc2F)c2c(C)[nH]n(-c3ccccc3)c2=O)c1,[M+H]+,373993,373995,445.16704,62,20.0,COc1cccc(C(=O)N/N=C(/c2ccccc2F)c2c(C)[nH]n(-c3ccccc3)c2=O)c1,7 +pos,val,2854,POS-C019286,COc1cccc(C(=O)N2CCC3(C2)NCc2ccccc2N=C3NC(C)(C)C)c1OC,[M+H]+,381180,381182,437.25472,11,30.0,COc1cccc(C(=O)N2CCC3(C2)NCc2ccccc2N=C3NC(C)(C)C)c1OC,7 +pos,val,2855,POS-C019291,COc1cccc(C(=O)N2CCN(C(C)c3nc(C)no3)CC2)c1,[M+H]+,188515,188517,331.17647,40,60.0,COc1cccc(C(=O)N2CCN(C(C)c3nc(C)no3)CC2)c1,7 +pos,val,2856,POS-C019292,COc1cccc(C(=O)N2CCN(c3ccc(-c4cccs4)nn3)CC2)c1OC,[M+H]+,313889,313891,411.14854,24,20.0,COc1cccc(C(=O)N2CCN(c3ccc(-c4cccs4)nn3)CC2)c1OC,7 +pos,val,2857,POS-C019294,COc1cccc(C(=O)N2CCn3c(nnc3C(C)C)C2)c1,[M+H]+,519557,519559,301.1659,39,20.0,COc1cccc(C(=O)N2CCn3c(nnc3C(C)C)C2)c1,12 +pos,val,2858,POS-C019307,COc1cccc(C(=O)NCC(c2ccccc2)c2c[nH]c3ccccc23)c1,[M+H]+,363714,363716,371.1754,72,20.0,COc1cccc(C(=O)NCC(c2ccccc2)c2c[nH]c3ccccc23)c1,4 +pos,val,2859,POS-C019316,COc1cccc(C(=O)NCCc2csc(-c3ccccc3)n2)c1,[M+H]+,246112,246114,339.11617,47,60.0,COc1cccc(C(=O)NCCc2csc(-c3ccccc3)n2)c1,7 +pos,val,2860,POS-C019318,COc1cccc(C(=O)NCCn2ccnc2-c2cnccn2)c1,[M+H]+,168966,168968,324.1455,17,60.0,COc1cccc(C(=O)NCCn2ccnc2-c2cnccn2)c1,11 +pos,val,2861,POS-C019324,COc1cccc(C(=O)N[C@H]2CCC(=O)N[C@@H]2c2ccccc2)c1,[M+H]+,252557,252559,325.15467,90,20.0,COc1cccc(C(=O)N[C@H]2CCC(=O)N[C@@H]2c2ccccc2)c1,4 +pos,val,2862,POS-C019329,COc1cccc(C(=O)Nc2ccc(C)c(-n3cnnn3)c2)c1OC,[M+H]+,169023,169025,340.14042,52,15.0,COc1cccc(C(=O)Nc2cc(-n3cnnn3)c(C)cc2)c1OC,4 +pos,val,2863,POS-C019331,COc1cccc(C(=O)Nc2ccc3c(c2)CCC(=O)N3CC(C)C)c1,[M+H]+,487799,487801,353.18597,19,45.0,COc1cccc(C(=O)Nc2ccc3c(c2)CCC(=O)N3CC(C)C)c1,7 +pos,val,2864,POS-C019333,COc1cccc(C(=O)Nc2ccc3c(c2)N(C(=O)c2cccs2)CCC3)c1OC,[M+H]+,351110,351112,423.1373,28,60.0,COc1cccc(C(=O)Nc2ccc3c(c2)N(C(=O)c2cccs2)CCC3)c1OC,7 +pos,val,2865,POS-C019355,COc1cccc(C(O)C(=O)N2CCn3cnnc3C2)c1,[M+H]+,67249,67251,289.12952,131,60.0,COc1cccc(C(O)C(=O)N2CCn3cnnc3C2)c1,7 +pos,val,2866,POS-C019361,COc1cccc(C2=NC(C)(C)CO2)c1I,[M+H]+,26679,26681,332.0142,62,45.0,COc1cccc(C2=NC(C)(C)CO2)c1I,7 +pos,val,2867,POS-C019379,COc1cccc(C=Nc2ccccc2C(=O)Nc2nccs2)c1OC,[M+H]+,243775,243777,368.10634,89,60.0,COc1cccc(C=Nc2ccccc2C(=O)Nc2nccs2)c1OC,4 +pos,val,2868,POS-C019388,COc1cccc(CC(=O)N[C@@H]2Cc3ccccc3[C@H]2N)c1,[M+H]+,217035,217037,297.15975,39,60.0,COc1cccc(CC(=O)N[C@@H]2Cc3ccccc3[C@H]2N)c1,4 +pos,val,2869,POS-C019394,COc1cccc(CC(NC(=O)C2CCCN(C(=O)N3CCCC3)C2)C2CC2)c1,[M+H]+,360591,360593,400.25947,12,60.0,COc1cccc(CC(NC(=O)C2CCCN(C(=O)N3CCCC3)C2)C2CC2)c1,7 +pos,val,2870,POS-C019398,COc1cccc(CC2CCN(C(=O)c3nccnc3C(N)=O)CC2)c1,[M+H]+,260268,260270,355.17647,11,15.0,COc1cccc(CC2CCN(C(=O)c3nccnc3C(N)=O)CC2)c1,4 +pos,val,2871,POS-C019400,COc1cccc(CCC(=O)N(C)CC2CCCO2)c1,[M+H]+,151908,151910,278.17507,33,60.0,COc1cccc(CCC(=O)N(C)CC2CCCO2)c1,7 +pos,val,2872,POS-C019407,COc1cccc(CCC(=O)Nc2ccc3c(c2)Sc2ncccc2C(=O)N3C)c1,[M+H]+,350000,350002,420.13764,20,60.0,COc1cccc(CCC(=O)Nc2ccc3c(c2)Sc2ncccc2C(=O)N3C)c1,7 +pos,val,2873,POS-C019418,COc1cccc(CCNS(=O)(=O)N2CCC(C(=O)O)CC2)c1,[M+H]+,514805,514807,343.13222,69,20.0,COc1cccc(CCNS(=O)(=O)N2CCC(C(=O)O)CC2)c1,4 +pos,val,2874,POS-C019449,COc1cccc(CNC(=O)Cn2ncc3c(c2=O)N(C2CC2)C(=O)CS3)c1,[M+H]+,254285,254287,401.1278,150,20.0,COc1cccc(CNC(=O)Cn2ncc3c(c2=O)N(C2CC2)C(=O)CS3)c1,4 +pos,val,2875,POS-C019452,COc1cccc(CNC(=O)N2CCN(C3=CC4=NC(C)CN4C=N3)CC2)c1,[M+H]+,540413,540415,383.219,7,20.0,COc1cccc(CNC(=O)N2CCN(C3=CC4=NC(C)CN4C=N3)CC2)c1,6 +pos,val,2876,POS-C019453,COc1cccc(CNC(=O)NC2CC3CCC2O3)c1,[M+H]+,105857,105859,277.15467,61,20.0,COc1cccc(CNC(=O)NC2CC3CCC2O3)c1,4 +pos,val,2877,POS-C019455,COc1cccc(CNC(=O)c2cc(N3CCOCC3)ncn2)c1,[M+H]+,469493,469495,329.16082,7,20.0,COc1cccc(CNC(=O)c2cc(N3CCOCC3)ncn2)c1,7 +pos,val,2878,POS-C019458,COc1cccc(CNC2CC2)c1OCC(=O)NC(C)(C)C,[M+H]+,526749,526751,307.20162,7,60.0,COc1cccc(CNC2CC2)c1OCC(=O)NC(C)(C)C,7 +pos,val,2879,POS-C019459,COc1cccc(CNC2CC2)c1OCc1ccccc1F,[M+H]+,530183,530185,302.15508,26,15.0,COc1cccc(CNC2CC2)c1OCc1ccccc1F,7 +pos,val,2880,POS-C019469,COc1cccc(CSc2nc3c(cc2C#N)CCCC3)c1,[M+H]+,211136,211138,311.12126,36,20.0,COc1cccc(CSc2nc3c(cc2C#N)CCCC3)c1,4 +pos,val,2881,POS-C019472,COc1cccc(Cn2c(SCC(=O)NCc3ccccc3)nc3c(oc4ccccc43)c2=O)c1,[M+H]+,391017,391019,486.1482,15,15.0,COc1cccc(Cn2c(SCC(=O)NCc3ccccc3)nc3c(oc4ccccc43)c2=O)c1,7 +pos,val,2882,POS-C019473,COc1cccc(Cn2cccc(NC(=O)C3CC=CC3)c2=O)n1,[M+H]+,213616,213618,326.14992,17,30.0,COc1cccc(Cn2cccc(NC(=O)C3CC=CC3)c2=O)n1,4 +pos,val,2883,POS-C019481,COc1cccc(N2CC(=O)N(NC(=O)CSc3ccccc3)CC2=O)c1,[M+H]+,249637,249639,386.1169,38,60.0,COc1cccc(N2CC(=O)N(NC(=O)CSc3ccccc3)CC2=O)c1,4 +pos,val,2884,POS-C019483,COc1cccc(N2CC(C(=O)NCc3cc(-c4ccco4)n(C)n3)CC2=O)c1,[M+H]+,313951,313953,395.17138,116,20.0,COc1cccc(N2CC(C(=O)NCc3cc(-c4ccco4)n(C)n3)CC2=O)c1,4 +pos,val,2885,POS-C019484,COc1cccc(N2CC(C(=O)Nc3cccc(C(=O)O)c3)CC2=O)c1,[M+H]+,246736,246738,355.12885,14,30.0,COc1cccc(N2CC(C(=O)Nc3cccc(C(=O)O)c3)CC2=O)c1,4 +pos,val,2886,POS-C019487,COc1cccc(N2CC(NC(=O)c3cccc(C(N)=O)c3)CC2=O)c1,[M+H]+,533788,533790,354.14483,75,20.0,COc1cccc(N2CC(NC(=O)c3cccc(C(N)=O)c3)CC2=O)c1,4 +pos,val,2887,POS-C019489,COc1cccc(N2CCCC(Nc3ncnc4c3cnn4C)C2)c1,[M+H]+,226237,226239,339.19279,94,60.0,COc1cccc(N2CCCC(Nc3c4cnn(C)c4ncn3)C2)c1,7 +pos,val,2888,POS-C019495,COc1cccc(N2CCN(C(=O)c3cn(-c4ccc(C)cc4)nn3)CC2)c1,[M+H]+,542497,542499,378.19245,150,20.0,COc1cccc(N2CCN(C(=O)c3cn(-c4ccc(C)cc4)nn3)CC2)c1,7 +pos,val,2889,POS-C019498,COc1cccc(N2CCN(CC3CCS(=O)(=O)C3)CC2)c1,[M+H]+,464477,464479,325.15804,40,20.0,COc1cccc(N2CCN(CC3CCS(=O)(=O)C3)CC2)c1,4 +pos,val,2890,POS-C019499,COc1cccc(N2CCN(Cc3csc(C4CC4)n3)CC2)c1,[M+H]+,228862,228864,330.16346,27,60.0,COc1cccc(N2CCN(Cc3csc(C4CC4)n3)CC2)c1,8 +pos,val,2891,POS-C019500,COc1cccc(N2CCN(S(=O)(=O)CCCOc3ccc4c(c3)OCO4)CC2)c1,[M+H]+,321834,321836,435.15843,103,20.0,COc1cccc(N2CCN(S(=O)(=O)CCCOc3ccc4c(c3)OCO4)CC2)c1,7 +pos,val,2892,POS-C019502,COc1cccc(N2CCN(S(=O)(=O)c3cc(-c4cc(C(F)(F)F)on4)cs3)CC2)c1,[M+H]+,245249,245251,474.07636,80,20.0,COc1cccc(N2CCN(S(=O)(=O)c3cc(-c4cc(C(F)(F)F)on4)cs3)CC2)c1,4 +pos,val,2893,POS-C019504,COc1cccc(N2CCN(c3cc(SCC(=O)NCC4CCCO4)ncn3)CC2)c1,[M+H]+,344718,344720,444.20639,35,20.0,COc1cccc(N2CCN(c3cc(SCC(=O)NCC4CCCO4)ncn3)CC2)c1,6 +pos,val,2894,POS-C019512,COc1cccc(N=c2oc3cc(O)ccc3cc2-c2nc3ccccc3[nH]2)c1,[M+H]+,347943,347945,384.13427,5,60.0,COc1cccc(N=c2oc3c(ccc(O)c3)cc2-c2nc3ccccc3[nH]2)c1,3 +pos,val,2895,POS-C019516,COc1cccc(NC(=O)C2CCN(c3nc4ccc(-c5cncnc5)nc4s3)CC2)c1,[M+H]+,351562,351564,447.15977,38,60.0,COc1cccc(NC(=O)C2CCN(c3nc4ccc(-c5cncnc5)nc4s3)CC2)c1,4 +pos,val,2896,POS-C019517,COc1cccc(NC(=O)C2CCN(c3nnc4c(Cl)cccn34)CC2)c1,[M+H]+,479404,479406,386.13783,8,30.0,COc1cccc(NC(=O)C2CCN(c3nnc4c(Cl)cccn34)CC2)c1,4 +pos,val,2897,POS-C019524,COc1cccc(NC(=O)N2CCC(Oc3cnc4ccccc4n3)C2)c1OC,[M+H]+,313965,313967,395.17138,43,20.0,COc1cccc(NC(=O)N2CCC(Oc3cnc4ccccc4n3)C2)c1OC,7 +pos,val,2898,POS-C019548,COc1cccc(NC(=S)NC(=O)c2cc3ccccc3o2)c1,[M+H]+,159745,159747,327.07979,6,20.0,COc1cccc(NC(=S)NC(=O)c2cc3ccccc3o2)c1,2 +pos,val,2899,POS-C019552,COc1cccc(NCc2n[nH]c(=S)n2C2CCCCC2)c1,[M+H]+,149673,149675,319.15871,48,60.0,COc1cccc(NCc2n[nH]c(=S)n2C2CCCCC2)c1,7 +pos,val,2900,POS-C019553,COc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(I)cc23)c1,[M+H]+,472248,472250,434.036,46,20.0,COc1cccc(Nc2c3cc(I)cc(C)c3ncc2C(N)=O)c1,15 +pos,val,2901,POS-C019555,COc1cccc(Nc2cc(C(=O)N3CCSCC3)nc3ccc(C)cc23)c1,[M+H]+,336053,336055,394.15837,27,20.0,COc1cccc(Nc2cc(C(=O)N3CCSCC3)nc3ccc(C)cc23)c1,7 +pos,val,2902,POS-C019560,COc1cccc(Nc2nc(Nc3cccc(C)c3)nc(N3CCCC3)n2)c1,[M+H]+,487865,487867,377.20844,97,60.0,COc1cccc(Nc2nc(N3CCCC3)nc(Nc3cccc(C)c3)n2)c1,5 +pos,val,2903,POS-C019571,COc1cccc(OC)c1C(=O)NC(=S)Nc1ccc(Br)cn1,[M+H]+,86642,86644,396.0012,8,15.0,COc1cccc(OC)c1C(=O)NC(=S)Nc1ccc(Br)cn1,4 +pos,val,2904,POS-C019572,COc1cccc(OC)c1C(=O)NC(=S)Nc1cccc(-c2nn3c(C)nnc3s2)c1,[M+H]+,482004,482006,455.09546,150,20.0,COc1cccc(OC)c1C(=O)NC(=S)Nc1cccc(-c2nn3c(C)nnc3s2)c1,4 +pos,val,2905,POS-C019578,COc1cccc(OC)c1C(=O)NCc1cccnc1N1CCC(C(N)=O)CC1,[M+H]+,322135,322137,399.20268,27,20.0,COc1c(C(=O)NCc2c(N3CCC(C(N)=O)CC3)nccc2)c(OC)ccc1,7 +pos,val,2906,POS-C019583,COc1cccc(OC)c1C(=O)Nc1nnc(-c2ccccc2C)s1,[M+H]+,207567,207569,356.10634,9,20.0,COc1cccc(OC)c1C(=O)Nc1nnc(-c2ccccc2C)s1,7 +pos,val,2907,POS-C019616,COc1cccc([C@H](O)C2CCN(CCc3ccc(F)cc3)CC2)c1OC,[M+H]+,343006,343008,374.2126,150,20.0,COc1cccc([C@H](O)C2CCN(CCc3ccc(F)cc3)CC2)c1OC,7 +pos,val,2908,POS-C019619,COc1cccc2c(=O)cc(-c3ccc4c(c3)OCO4)n(C)c12,[M+H]+,527698,527700,310.10738,5,20.0,COc1cccc2c(=O)cc(-c3ccc4c(c3)OCO4)n(C)c12,5 +pos,val,2909,POS-C019650,COc1cccc2c1CN(C(=O)C(C)n1ccc(C(F)(F)F)n1)CC2,[M+H]+,170804,170806,354.14239,75,60.0,COc1cccc2c1CN(C(=O)C(C)n1ccc(C(F)(F)F)n1)CC2,7 +pos,val,2910,POS-C019651,COc1cccc2c1CN(C(=O)NC1CCN(CC(=O)N(C)C)CC1)C2,[M+H]+,271434,271436,361.22342,5,60.0,COc1cccc2c1CN(C(=O)NC1CCN(CC(=O)N(C)C)CC1)C2,7 +pos,val,2911,POS-C019668,COc1cccc2cc(C(=O)N3CCCC(Oc4ncc(Cl)cn4)C3)oc12,[M+H]+,478356,478358,388.10586,19,20.0,COc1cccc2cc(C(=O)N3CCCC(Oc4ncc(Cl)cn4)C3)oc12,4 +pos,val,2912,POS-C019675,COc1cccc2cc(C(=O)NCC(C)(O)Cc3ccco3)oc12,[M+H]+,215842,215844,330.1336,41,60.0,COc1cccc2cc(C(=O)NCC(C)(O)Cc3ccco3)oc12,4 +pos,val,2913,POS-C019678,COc1cccc2cc(C(=O)NCC3(N4CCOCC4)CCSCC3)oc12,[M+H]+,296713,296715,391.1686,6,30.0,COc1cccc2cc(C(=O)NCC3(N4CCOCC4)CCSCC3)oc12,7 +pos,val,2914,POS-C019707,COc1ccccc1-c1c(C)nn2c(-n3ccnc3)cc(C)nc12,[M+H]+,528861,528863,320.15059,10,15.0,COc1ccccc1-c1c(C)nn2c(-n3ccnc3)cc(C)nc12,7 +pos,val,2915,POS-C019733,COc1ccccc1-c1ccc(N2CC(N(C)Cc3nnc(C(F)(F)F)o3)C2)nn1,[M+H]+,248630,248632,421.15943,20,45.0,COc1ccccc1-c1nnc(N2CC(N(C)Cc3nnc(C(F)(F)F)o3)C2)cc1,7 +pos,val,2916,POS-C019738,COc1ccccc1-c1ccc(SCC(=O)N2CCN(c3ccccc3)CC2)nn1,[M+H]+,353738,353740,421.16927,135,20.0,COc1ccccc1-c1ccc(SCC(=O)N2CCN(c3ccccc3)CC2)nn1,2 +pos,val,2917,POS-C019741,COc1ccccc1-c1cn(Cc2nnnn2C)nn1,[M+H]+,25715,25717,272.12543,66,60.0,COc1ccccc1-c1cn(Cc2nnnn2C)nn1,4 +pos,val,2918,POS-C019743,COc1ccccc1-c1coc2cc(OC(C)=O)ccc2c1=O,[M+H]+,201104,201106,311.0914,36,60.0,COc1ccccc1-c1coc2c(ccc(OC(C)=O)c2)c1=O,15 +pos,val,2919,POS-C019744,COc1ccccc1-c1csc(C2CCN(C(=O)c3cn4ccccc4n3)CC2)n1,[M+H]+,351188,351190,419.15362,36,60.0,COc1ccccc1-c1csc(C2CCN(C(=O)c3cn4ccccc4n3)CC2)n1,7 +pos,val,2920,POS-C019755,COc1ccccc1-c1nc(SC)n[nH]1,[M+H]+,1580,1582,222.06956,34,60.0,COc1ccccc1-c1nc(SC)n[nH]1,15 +pos,val,2921,POS-C019756,COc1ccccc1-c1nc(SCC(=O)Nc2ccccc2C)c2c(=O)n(C)c(=O)n(C)c2n1,[M+H]+,364990,364992,478.15435,7,30.0,COc1ccccc1-c1nc(SCC(=O)Nc2ccccc2C)c2c(=O)n(C)c(=O)n(C)c2n1,4 +pos,val,2922,POS-C019788,COc1ccccc1-n1nnc(C(=O)N2CC=C(c3ccccc3)CC2)c1-c1ccccn1,[M+H]+,383925,383927,438.19245,55,60.0,COc1ccccc1-n1nnc(C(=O)N2CC=C(c3ccccc3)CC2)c1-c1ccccn1,7 +pos,val,2923,POS-C019791,COc1ccccc1-n1nnnc1SCC(=O)NC(C)(C)C,[M+H]+,74161,74163,322.13322,43,20.0,COc1ccccc1-n1nnnc1SCC(=O)NC(C)(C)C,7 +pos,val,2924,POS-C019797,COc1ccccc1C(=O)N1CC2CCCC2(COc2ncc(F)cn2)C1,[M+H]+,539220,539222,372.1718,26,20.0,COc1ccccc1C(=O)N1CC2CCCC2(COc2ncc(F)cn2)C1,4 +pos,val,2925,POS-C019801,COc1ccccc1C(=O)N1CCCC(COc2cc(C#N)ccn2)C1,[M+H]+,482794,482796,352.16557,12,20.0,COc1ccccc1C(=O)N1CCCC(COc2cc(C#N)ccn2)C1,7 +pos,val,2926,POS-C019806,COc1ccccc1C(=O)N1CCOCC1CC(=O)O,[M+H]+,70535,70537,280.11795,35,60.0,COc1ccccc1C(=O)N1CCOCC1CC(=O)O,4 +pos,val,2927,POS-C019808,COc1ccccc1C(=O)NC(=S)N1CCCc2ccccc21,[M+H]+,210081,210083,327.11617,20,30.0,COc1ccccc1C(=O)NC(=S)N1CCCc2ccccc21,7 +pos,val,2928,POS-C019811,COc1ccccc1C(=O)NC(c1ccccc1)c1c(O)ccc2ccccc12,[M+H]+,374225,374227,384.15942,49,15.0,COc1ccccc1C(=O)NC(c1ccccc1)c1c(O)ccc2ccccc12,4 +pos,val,2929,POS-C019817,COc1ccccc1C(=O)NCC(c1ccc(F)cc1)N1CCN(C)CC1,[M+H]+,321430,321432,372.20818,17,20.0,COc1ccccc1C(=O)NCC(c1ccc(F)cc1)N1CCN(C)CC1,4 +pos,val,2930,POS-C019819,COc1ccccc1C(=O)NCC1(c2ccsc2)CCCC1,[M+H]+,222719,222721,316.13658,12,30.0,COc1ccccc1C(=O)NCC1(c2ccsc2)CCCC1,7 +pos,val,2931,POS-C019851,COc1ccccc1C(CNS(=O)(=O)c1ccc2c(c1)OCO2)N1CCCCC1,[M+H]+,321825,321827,419.16352,6,20.0,COc1ccccc1C(CNS(=O)(=O)c1cc2c(cc1)OCO2)N1CCCCC1,7 +pos,val,2932,POS-C019854,COc1ccccc1C(NC(=O)N1CCN(C2CC2)C(=O)C1)c1ccccc1,[M+H]+,339462,339464,380.19687,41,60.0,COc1ccccc1C(NC(=O)N1CCN(C2CC2)C(=O)C1)c1ccccc1,4 +pos,val,2933,POS-C019856,COc1ccccc1C(O)Cn1cc(C(=O)NCC2CC2)nn1,[M+H]+,143690,143692,317.16082,125,30.0,COc1ccccc1C(O)Cn1cc(C(=O)NCC2CC2)nn1,15 +pos,val,2934,POS-C019868,COc1ccccc1C1(CNC(=O)C2CN(C)C(=O)c3ccccc32)CC1,[M+H]+,337548,337550,365.18597,24,20.0,COc1ccccc1C1(CNC(=O)C2CN(C)C(=O)c3ccccc32)CC1,7 +pos,val,2935,POS-C019869,COc1ccccc1C1(CNC(=O)N2CCC(n3cc(Cl)cn3)C2)CC1,[M+H]+,261300,261302,375.15823,40,30.0,COc1ccccc1C1(CNC(=O)N2CCC(n3cc(Cl)cn3)C2)CC1,7 +pos,val,2936,POS-C019888,COc1ccccc1CC(=O)N1CCCC(COc2cccc(C)n2)C1,[M+H]+,321722,321724,355.20162,8,20.0,COc1ccccc1CC(=O)N1CCCC(COc2cccc(C)n2)C1,7 +pos,val,2937,POS-C019889,COc1ccccc1CC(=O)N1CCCN(c2ccc3nnc(-c4cccnc4)n3n2)CC1,[M+H]+,366831,366833,444.21425,6,20.0,COc1ccccc1CC(=O)N1CCCN(c2ccc3nnc(-c4cccnc4)n3n2)CC1,4 +pos,val,2938,POS-C019892,COc1ccccc1CC(=O)N1CCc2c(nc3cc(-c4ccccc4Cl)[nH]n3c2=O)C1,[M+H]+,548603,548605,449.13749,23,45.0,COc1ccccc1CC(=O)N1CCc2c(nc3cc(-c4ccccc4Cl)[nH]n3c2=O)C1,7 +pos,val,2939,POS-C019902,COc1ccccc1CC1CCCN1C(=O)C1CCN(C)C(=O)C1,[M+H]+,268341,268343,331.20162,22,30.0,COc1ccccc1CC1CCCN1C(=O)C1CCN(C)C(=O)C1,7 +pos,val,2940,POS-C019907,COc1ccccc1CCC(=O)N1CCn2c(C)nnc2C1,[M+H]+,519523,519525,301.1659,16,20.0,COc1ccccc1CCC(=O)N1CCn2c(C)nnc2C1,7 +pos,val,2941,POS-C019908,COc1ccccc1CCC(=O)NCc1nnc2n1CCOCC2,[M+H]+,188482,188484,331.17647,88,60.0,COc1ccccc1CCC(=O)NCc1nnc2CCOCCn21,7 +pos,val,2942,POS-C019922,COc1ccccc1CCNc1cc(-n2cc(C)cn2)ncn1,[M+H]+,177053,177055,310.16624,15,60.0,COc1ccccc1CCNc1cc(-n2cc(C)cn2)ncn1,7 +pos,val,2943,POS-C019925,COc1ccccc1CN(CC1CCCO1)C(=O)c1c2c(nn1C)CCCC2,[M+H]+,344290,344292,384.22817,28,20.0,COc1ccccc1CN(CC1CCCO1)C(=O)c1c2CCCCc2nn1C,7 +pos,val,2944,POS-C019933,COc1ccccc1CNC(=O)C1CCN(S(=O)(=O)c2cn(C(C)C)cn2)CC1,[M+H]+,299512,299514,421.1904,41,20.0,COc1ccccc1CNC(=O)C1CCN(S(=O)(=O)c2cn(C(C)C)cn2)CC1,7 +pos,val,2945,POS-C019936,COc1ccccc1CNC(=O)CSc1nc(=O)n(Cc2ccccn2)c2c1CCC2,[M+H]+,353815,353817,437.16419,14,15.0,COc1ccccc1CNC(=O)CSc1nc(=O)n(Cc2ccccn2)c2c1CCC2,4 +pos,val,2946,POS-C019943,COc1ccccc1CNC(=O)c1cc(=O)c(OC)cn1C,[M+H]+,517879,517881,303.13393,29,45.0,COc1ccccc1CNC(=O)c1cc(=O)c(OC)cn1C,7 +pos,val,2947,POS-C019951,COc1ccccc1CNc1nc2ccccc2nc1NS(=O)(=O)c1cccs1,[M+H]+,278363,278365,427.08931,44,60.0,COc1ccccc1CNc1nc2ccccc2nc1NS(=O)(=O)c1cccs1,7 +pos,val,2948,POS-C019972,COc1ccccc1N1CCC(NC(=O)C(C2CC2)C2CC2)C1,[M+H]+,536095,536097,315.2067,150,20.0,COc1ccccc1N1CCC(NC(=O)C(C2CC2)C2CC2)C1,7 +pos,val,2949,POS-C019974,COc1ccccc1N1CCC(NC(=O)Cc2ccccc2F)CC1,[M+H]+,289004,289006,343.18163,18,45.0,COc1ccccc1N1CCC(NC(=O)Cc2ccccc2F)CC1,7 +pos,val,2950,POS-C019987,COc1ccccc1N1CCN(C(=O)Cc2csc(Nc3ccccc3)n2)CC1,[M+H]+,338097,338099,409.16927,44,30.0,COc1ccccc1N1CCN(C(=O)Cc2csc(Nc3ccccc3)n2)CC1,7 +pos,val,2951,POS-C019991,COc1ccccc1N1CCN(C(=O)c2c[nH]c3c(c(C)nn3-c3ccccc3)c2=O)CC1,[M+H]+,376833,376835,444.20302,9,20.0,COc1ccccc1N1CCN(C(=O)c2c[nH]c3c(c(C)nn3-c3ccccc3)c2=O)CC1,7 +pos,val,2952,POS-C019996,COc1ccccc1N1CCN(C(=O)c2nc(C(C)C)oc2C)CC1,[M+H]+,267197,267199,344.19687,11,20.0,COc1ccccc1N1CCN(C(=O)c2nc(C(C)C)oc2C)CC1,7 +pos,val,2953,POS-C019999,COc1ccccc1N1CCN(C(C(=O)O)C2CC2)CC1,[M+H]+,148247,148249,291.17032,150,30.0,COc1ccccc1N1CCN(C(C(=O)O)C2CC2)CC1,4 +pos,val,2954,POS-C020017,COc1ccccc1N1CCN(c2cc(SCC(=O)NC(C)CCc3ccccc3)ncn2)CC1,[M+H]+,552463,552465,492.24277,26,60.0,COc1ccccc1N1CCN(c2cc(SCC(=O)NC(C)CCc3ccccc3)ncn2)CC1,6 +pos,val,2955,POS-C020021,COc1ccccc1N1CCN(c2cnc3ccccc3n2)CC1,[M+H]+,253792,253794,321.17099,14,30.0,COc1ccccc1N1CCN(c2cnc3ccccc3n2)CC1,7 +pos,val,2956,POS-C020031,COc1ccccc1NC(=O)C(C)n1cnc2ccccc2c1=O,[M+H]+,207412,207414,324.13427,39,60.0,COc1ccccc1NC(=O)C(C)n1cnc2ccccc2c1=O,7 +pos,val,2957,POS-C020032,COc1ccccc1NC(=O)C1C(C)N=C2N=CNN2C1c1cccs1,[M+H]+,473979,473981,370.13322,64,60.0,COc1ccccc1NC(=O)C1C(C)N=C2N=CNN2C1c1cccs1,7 +pos,val,2958,POS-C020035,COc1ccccc1NC(=O)CC1SC(=Nc2ccccc2)N(c2ccccc2)C1=O,[M+H]+,363072,363074,432.13764,65,60.0,COc1ccccc1NC(=O)CC1SC(=Nc2ccccc2)N(c2ccccc2)C1=O,7 +pos,val,2959,POS-C020036,COc1ccccc1NC(=O)CC1Sc2ccccc2NC1=O,[M+H]+,466655,466657,329.09544,39,20.0,COc1ccccc1NC(=O)CC1Sc2ccccc2NC1=O,4 +pos,val,2960,POS-C020040,COc1ccccc1NC(=O)CSc1nccnc1N1CCC(Cc2ccccc2)CC1,[M+H]+,378887,378889,449.20057,38,20.0,COc1ccccc1NC(=O)CSc1nccnc1N1CCC(Cc2ccccc2)CC1,4 +pos,val,2961,POS-C020043,COc1ccccc1NC(=O)Cn1cc(-c2ccccc2)nn1,[M+H]+,467024,467026,309.1346,53,30.0,COc1ccccc1NC(=O)Cn1cc(-c2ccccc2)nn1,7 +pos,val,2962,POS-C020044,COc1ccccc1NC(=O)Cn1cnc2scc(-c3cccs3)c2c1=O,[M+H]+,240343,240345,398.06276,150,20.0,COc1ccccc1NC(=O)Cn1cnc2c(c(-c3cccs3)cs2)c1=O,4 +pos,val,2963,POS-C020046,COc1ccccc1NC(=O)Cn1nnc(-c2ccccc2F)n1,[M+H]+,120847,120849,328.12043,26,30.0,COc1ccccc1NC(=O)Cn1nnc(-c2ccccc2F)n1,4 +pos,val,2964,POS-C020052,COc1ccccc1NC(=O)NCCc1ccc2c(c1)CCCN2C,[M+H]+,295048,295050,340.20195,7,20.0,COc1ccccc1NC(=O)NCCc1ccc2c(c1)CCCN2C,7 +pos,val,2965,POS-C020056,COc1ccccc1NC(=O)c1ccc(Cn2nnc3ccccc32)cc1,[M+H]+,305691,305693,359.15025,37,30.0,COc1ccccc1NC(=O)c1ccc(Cn2nnc3ccccc32)cc1,7 +pos,val,2966,POS-C020060,COc1ccccc1NC(=O)c1cnc2ccc(C)cn2c1=O,[M+H]+,466140,466142,310.11862,24,60.0,COc1ccccc1NC(=O)c1cnc2ccc(C)cn2c1=O,4 +pos,val,2967,POS-C020061,COc1ccccc1NC(=S)NNC(=O)c1ccccc1,[M+H]+,90647,90649,302.09577,81,20.0,COc1ccccc1NC(=S)NNC(=O)c1ccccc1,4 +pos,val,2968,POS-C020063,COc1ccccc1NC1C=CC(=O)C1Nc1ccccc1OC,[M+H]+,252650,252652,325.15467,83,60.0,COc1ccccc1NC1C=CC(=O)C1Nc1ccccc1OC,4 +pos,val,2969,POS-C020084,COc1ccccc1OCC(=O)NCc1ccc(-c2ccco2)o1,[M+H]+,208509,208511,328.11795,17,60.0,COc1ccccc1OCC(=O)NCc1ccc(-c2ccco2)o1,4 +pos,val,2970,POS-C020092,COc1ccccc1OCCCn1c(=O)oc2ccc(C)cc21,[M+H]+,215674,215676,314.13868,6,15.0,COc1ccccc1OCCCn1c(=O)oc2ccc(C)cc21,4 +pos,val,2971,POS-C020093,COc1ccccc1OCCN(C)C(=O)c1cc(=O)[nH]c2ccccc12,[M+H]+,282603,282605,353.14958,96,20.0,COc1ccccc1OCCN(C)C(=O)c1cc(=O)[nH]c2ccccc12,7 +pos,val,2972,POS-C020099,COc1ccccc1OCCNS(=O)(=O)c1cc2n(c1)CCCNC2=O,[M+H]+,525661,525663,380.12747,18,20.0,COc1ccccc1OCCNS(=O)(=O)c1cn2CCCNC(=O)c2c1,4 +pos,val,2973,POS-C020103,COc1ccccc1OCc1ccc(C(=O)NCC2CCCN(C)C2)o1,[M+H]+,296655,296657,359.19653,9,20.0,COc1ccccc1OCc1ccc(C(=O)NCC2CCCN(C)C2)o1,6 +pos,val,2974,POS-C020105,COc1ccccc1Oc1c(Cl)nc(-c2ncccn2)nc1Cl,[M+H]+,80954,80956,349.02536,67,60.0,COc1ccccc1Oc1c(Cl)nc(-c2ncccn2)nc1Cl,12 +pos,val,2975,POS-C020114,COc1ccccc1S(=O)(=O)N(C)Cc1cnn(C)c1C,[M+H]+,73708,73710,310.12199,46,20.0,COc1ccccc1S(=O)(=O)N(C)Cc1c(C)n(C)nc1,7 +pos,val,2976,POS-C020122,COc1ccccc1S(=O)(=O)NCCC(C)N,[M+H]+,18464,18466,259.11109,26,60.0,COc1ccccc1S(=O)(=O)NCCC(C)N,4 +pos,val,2977,POS-C020123,COc1ccccc1S(=O)(=O)N[C@@H]1Cc2ccccc2[C@H]1N,[M+H]+,134918,134920,319.11109,33,20.0,COc1ccccc1S(=O)(=O)N[C@@H]1Cc2ccccc2[C@H]1N,4 +pos,val,2978,POS-C020129,COc1cccnc1N(C)C(=O)c1cc(C(C)C)nn1C,[M+H]+,459660,459662,289.1659,27,20.0,COc1c(N(C)C(=O)c2cc(C(C)C)nn2C)nccc1,7 +pos,val,2979,POS-C020130,COc1ccn(C)c(=O)c1C#N,[M+H]+,438289,438291,165.06585,18,20.0,COc1ccn(C)c(=O)c1C#N,7 +pos,val,2980,POS-C020131,COc1ccn2c(C(=O)Nc3ccc(NC(=O)c4cc5ccccn5n4)cc3C)cnc2c1,[M+H]+,362605,362607,441.16697,33,60.0,COc1cc2ncc(C(=O)Nc3c(C)cc(NC(=O)c4nn5ccccc5c4)cc3)n2cc1,6 +pos,val,2981,POS-C020139,COc1ccnc(N2CC(CN(C)S(=O)(=O)C3CC3)C2)n1,[M+H]+,51647,51649,313.13289,14,20.0,COc1ccnc(N2CC(CN(C)S(=O)(=O)C3CC3)C2)n1,7 +pos,val,2982,POS-C020140,COc1ccnc(N2CC(O)(c3cnnn3C)C2)n1,[M+H]+,16120,16122,263.1251,85,20.0,COc1nc(N2CC(O)(c3cnnn3C)C2)ncc1,4 +pos,val,2983,POS-C020141,COc1ccnc(N2CC(Oc3ccnc(C(F)(F)F)c3)C2)n1,[M+H]+,509399,509401,327.10634,150,60.0,COc1ccnc(N2CC(Oc3ccnc(C(F)(F)F)c3)C2)n1,7 +pos,val,2984,POS-C020143,COc1ccnc(N2CC3CN(c4ccc(C#N)cn4)CC3C2)n1,[M+H]+,173287,173289,323.16148,46,20.0,COc1ccnc(N2CC3CN(c4ccc(C#N)cn4)CC3C2)n1,3 +pos,val,2985,POS-C020147,COc1ccnc(N2CCN(C(=O)c3c(C)noc3C(C)C)CC2)c1,[M+H]+,231623,231625,345.19212,27,20.0,COc1cc(N2CCN(C(=O)c3c(C(C)C)onc3C)CC2)ncc1,7 +pos,val,2986,POS-C020166,COc1ccsc1C(=O)N1CCN(CC2CCCCN2C)CC1,[M+H]+,526843,526845,338.18967,12,30.0,COc1c(C(=O)N2CCN(CC3CCCCN3C)CC2)scc1,7 +pos,val,2987,POS-C020179,COc1cn(CC(=O)NCc2nc3ccccc3n2C)c(C)cc1=O,[M+H]+,219181,219183,341.16082,25,20.0,COc1cn(CC(=O)NCc2nc3ccccc3n2C)c(C)cc1=O,7 +pos,val,2988,POS-C020183,COc1cn(CC(=O)Nc2cccc(C(F)(F)F)c2)c(CO)cc1=O,[M+H]+,123219,123221,357.10567,28,45.0,COc1cn(CC(=O)Nc2cccc(C(F)(F)F)c2)c(CO)cc1=O,7 +pos,val,2989,POS-C020186,COc1cn(CC(=O)Nc2nc3c(s2)CCC3)c(C)cc1=O,[M+H]+,96811,96813,320.10634,11,60.0,COc1cn(CC(=O)Nc2nc3c(s2)CCC3)c(C)cc1=O,4 +pos,val,2990,POS-C020189,COc1cnc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OC[C@@H]5Cc6ccccc6N5C(C)=O)ccc43)cc2)nc1,[M+H]+,499546,499548,693.31052,12,60.0,COc1cnc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4c3ccc(OC[C@@H]3Cc5ccccc5N3C(C)=O)c4)cc2)nc1,4 +pos,val,2991,POS-C020196,COc1cnc(N2CCC(COc3ccc(C4CC4)nn3)C2)nc1,[M+H]+,184701,184703,328.1768,150,20.0,COc1cnc(N2CCC(COc3ccc(C4CC4)nn3)C2)nc1,7 +pos,val,2992,POS-C020200,COc1cnc(OC2CCN(C(=O)C3CC4C=CC3C4)CC2)nc1,[M+H]+,228244,228246,330.18122,39,20.0,COc1cnc(OC2CCN(C(=O)C3CC4C=CC3C4)CC2)nc1,15 +pos,val,2993,POS-C020210,COc1cnc(OC2CCN(CCn3cc(C)cn3)CC2)nc1,[M+H]+,151577,151579,318.19245,40,60.0,COc1cnc(OC2CCN(CCn3cc(C)cn3)CC2)nc1,7 +pos,val,2994,POS-C020211,COc1cnc(OC2CCN(Cc3ccc(C)o3)CC2)nc1,[M+H]+,145657,145659,304.16557,14,20.0,COc1cnc(OC2CCN(Cc3ccc(C)o3)CC2)nc1,4 +pos,val,2995,POS-C020217,COc1cnc(OC2CCN(c3ncnc4nc[nH]c34)CC2)nc1,[M+H]+,97653,97655,328.15165,70,20.0,COc1cnc(OC2CCN(c3ncnc4nc[nH]c34)CC2)nc1,7 +pos,val,2996,POS-C020227,COc1cncc(OC2CCCN(C(=O)c3c(C)nn(C)c3C)C2)n1,[M+H]+,191467,191469,346.18737,17,60.0,COc1cncc(OC2CCCN(C(=O)c3c(C)nn(C)c3C)C2)n1,7 +pos,val,2997,POS-C020229,COc1cncc(OC2CCCN(C(=O)c3cc4n(n3)CCCO4)C2)n1,[M+H]+,184867,184869,360.16663,27,30.0,COc1cncc(OC2CCCN(C(=O)c3nn4CCCOc4c3)C2)n1,4 +pos,val,2998,POS-C020231,COc1cncc(S(=O)(=O)NCC2(C(=O)O)CCOCC2)c1,[M+H]+,508252,508254,331.09583,38,60.0,COc1cc(S(=O)(=O)NCC2(C(=O)O)CCOCC2)cnc1,7 +pos,val,2999,POS-C020245,COc1nc(-c2cccc3c2OCCO3)ccc1Nc1ccc(CN(C)C)cc1,[M+H]+,354828,354830,392.19687,3,20.0,COc1c(Nc2ccc(CN(C)C)cc2)ccc(-c2c3OCCOc3ccc2)n1,4 +pos,val,3000,POS-C020246,COc1nc(-c2ccnc(NC(=O)C3CC3)c2)sc1C(N)=O,[M+H]+,62092,62094,319.08594,25,45.0,COc1c(C(N)=O)sc(-c2cc(NC(=O)C3CC3)ncc2)n1,7 +pos,val,3001,POS-C020248,COc1nc(C(=O)O)cc2ccccc12,[M+H]+,21133,21135,204.06552,58,60.0,COc1nc(C(=O)O)cc2ccccc12,7 +pos,val,3002,POS-C020252,COc1nc(C)cc(N2CCC(c3nncn3C)CC2)n1,[M+H]+,76094,76096,289.17713,4,20.0,COc1nc(C)cc(N2CCC(c3nncn3C)CC2)n1,7 +pos,val,3003,POS-C020253,COc1nc(C)ccc1C(=O)N1CCC(n2ccnc2)CC1,[M+H]+,519174,519176,301.1659,50,20.0,COc1c(C(=O)N2CCC(n3ccnc3)CC2)ccc(C)n1,7 +pos,val,3004,POS-C020260,COc1nc(CNC(=O)c2ccoc2)nc(N2CCOCC2)n1,[M+H]+,454566,454568,320.13533,28,60.0,COc1nc(CNC(=O)c2ccoc2)nc(N2CCOCC2)n1,7 +pos,val,3005,POS-C020265,COc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,[M+H]+,16738,16740,298.1146,44,60.0,COc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2nc(N)n1,4 +pos,val,3006,POS-C020273,COc1nc(OC)nc(N2CC(Cn3cc(Cl)cn3)C2)n1,[M+H]+,27489,27491,311.10178,63,45.0,COc1nc(OC)nc(N2CC(Cn3cc(Cl)cn3)C2)n1,7 +pos,val,3007,POS-C020274,COc1nc(OC)nc(N2CC(N3CC4CCCC4C3)C2)n1,[M+H]+,112964,112966,306.19245,63,20.0,COc1nc(OC)nc(N2CC(N3CC4CCCC4C3)C2)n1,15 +pos,val,3008,POS-C020276,COc1nc(OC)nc(N2CCN(Cc3ccccc3)C(=O)C2)n1,[M+H]+,140293,140295,330.15607,105,20.0,COc1nc(OC)nc(N2CCN(Cc3ccccc3)C(=O)C2)n1,7 +pos,val,3009,POS-C020281,COc1nc2c(c(C)nn2-c2ccccc2)c(C)c1CCC(=O)NCCc1c[nH]c2ccccc12,[M+H]+,398619,398621,468.2394,26,20.0,COc1nc2c(c(C)nn2-c2ccccc2)c(C)c1CCC(=O)NCCc1c[nH]c2ccccc12,7 +pos,val,3010,POS-C020283,COc1nc2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2ccccc12,[M+H]+,498534,498536,555.16417,19,60.0,COc1c([C@@H](c2ccccc2)[C@@](O)(CCN(C)C)c2cccc3ccccc23)cc2cc(Br)ccc2n1,31 +pos,val,3011,POS-C020287,COc1ncc(-c2ccc3nccc(C#CCN4CCN(S(C)(=O)=O)CC4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F,[M+H]+,401943,401945,628.14944,123,20.0,COc1c(NS(=O)(=O)c2c(F)cc(F)cc2)cc(-c2cc3c(C#CCN4CCN(S(C)(=O)=O)CC4)ccnc3cc2)cn1,7 +pos,val,3012,POS-C020290,COc1ncc(C(=O)N2CCN(C3CC3)c3ccccc32)cc1Cl,[M+H]+,208758,208760,344.11603,21,20.0,COc1c(Cl)cc(C(=O)N2CCN(C3CC3)c3ccccc32)cn1,7 +pos,val,3013,POS-C020291,COc1ncc(C(=O)N2CCN(c3ccccc3F)CC2)cn1,[M+H]+,130606,130608,317.14083,29,30.0,COc1ncc(C(=O)N2CCN(c3ccccc3F)CC2)cn1,4 +pos,val,3014,POS-C020299,COc1ncc(Cl)c(N2CCOC(c3ccc(OC(F)F)cc3)C2)n1,[M+H]+,125410,125412,372.0921,106,60.0,COc1ncc(Cl)c(N2CCOC(c3ccc(OC(F)F)cc3)C2)n1,7 +pos,val,3015,POS-C020300,COc1ncc(Cl)c(NCC2(O)CCCCC2)n1,[M+H]+,31154,31156,272.11603,11,30.0,COc1ncc(Cl)c(NCC2(O)CCCCC2)n1,7 +pos,val,3016,POS-C020316,COc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCNCC2)n1,[M+H]+,252019,252021,354.17246,11,20.0,COc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCNCC2)n1,7 +pos,val,3017,POS-C020325,COc1nccc(NC(=O)N2CCNC(=O)C2)n1,[M+H]+,3421,3423,252.10912,24,20.0,COc1nccc(NC(=O)N2CCNC(=O)C2)n1,7 +pos,val,3018,POS-C020326,COc1nccc(NC(=O)NC2CCOC(C)(C)C2)n1,[M+H]+,51592,51594,281.16082,43,60.0,COc1nccc(NC(=O)NC2CCOC(C)(C)C2)n1,7 +pos,val,3019,POS-C020331,COc1ncccc1C(=O)N1CCN(C(=O)CC2CCCCC2)CC1,[M+H]+,536347,536349,346.21252,75,20.0,COc1c(C(=O)N2CCN(C(=O)CC3CCCCC3)CC2)cccn1,7 +pos,val,3020,POS-C020336,COc1ncccc1C(=O)NCc1cncc(-c2ccsc2)c1,[M+H]+,162246,162248,326.09577,11,20.0,COc1ncccc1C(=O)NCc1cncc(-c2ccsc2)c1,7 +pos,val,3021,POS-C020341,COc1ncccc1CN(C)C(=O)c1cc(-c2cccs2)[nH]n1,[M+H]+,128136,128138,329.10667,26,30.0,COc1ncccc1CN(C)C(=O)c1cc(-c2cccs2)[nH]n1,4 +pos,val,3022,POS-C020349,COc1ncccc1CNC(=O)Nc1cnc2c(c1)c(C)nn2C,[M+H]+,136126,136128,327.1564,12,20.0,COc1c(CNC(=O)Nc2cc3c(nc2)n(C)nc3C)cccn1,4 +pos,val,3023,POS-C020350,COc1ncccc1CNc1ncnc(-c2ccccc2)c1F,[M+H]+,162038,162040,311.13027,9,20.0,COc1ncccc1CNc1ncnc(-c2ccccc2)c1F,7 +pos,val,3024,POS-C020354,COc1ncccc1NC(=O)CC(c1ccccc1)n1cccc1,[M+H]+,249232,249234,322.155,144,20.0,COc1ncccc1NC(=O)CC(c1ccccc1)n1cccc1,4 +pos,val,3025,POS-C020363,COc1nccnc1N1CCC(COc2ncccc2C)CC1,[M+H]+,188058,188060,315.18155,124,60.0,COc1nccnc1N1CCC(COc2ncccc2C)CC1,4 +pos,val,3026,POS-C020365,COc1nccnc1N1CCCC(COc2ccnc(C)c2)C1,[M+H]+,187974,187976,315.18155,139,20.0,COc1nccnc1N1CCCC(COc2ccnc(C)c2)C1,7 +pos,val,3027,POS-C020368,COc1nccnc1NC1CCN(C(=O)CNC(C)=O)CC1,[M+H]+,77354,77356,308.17172,63,20.0,COc1nccnc1NC1CCN(C(=O)CNC(C)=O)CC1,7 +pos,val,3028,POS-C020370,COc1nccnc1NC1CCN(C(=O)c2cnccn2)CC1,[M+H]+,514007,514009,315.1564,53,20.0,COc1nccnc1NC1CCN(C(=O)c2cnccn2)CC1,7 +pos,val,3029,POS-C020373,COc1nccnc1NS(=O)(=O)c1cccc(Cl)c1Cl,[M+H]+,20446,20448,333.98144,3,20.0,COc1nccnc1NS(=O)(=O)c1c(Cl)c(Cl)ccc1,4 +pos,val,3030,POS-C020383,COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC,[M+H]+,505755,505757,311.08085,47,20.0,COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC,12 +pos,val,3031,POS-C020403,COc1nn(C)cc1C(=O)NCC1(O)CSCCSC1,[M+H]+,450681,450683,318.09406,34,60.0,COc1nn(C)cc1C(=O)NCC1(O)CSCCSC1,4 +pos,val,3032,POS-C020404,COc1nn(C)cc1C(=O)NCC1(OC)CCN(S(C)(=O)=O)CC1,[M+H]+,79515,79517,361.15402,16,60.0,COc1nn(C)cc1C(=O)NCC1(OC)CCN(S(C)(=O)=O)CC1,7 +pos,val,3033,POS-C020406,COc1nn(C)cc1C(=O)NCCc1ccc(C(C)=O)s1,[M+H]+,69276,69278,308.10634,29,20.0,COc1nn(C)cc1C(=O)NCCc1ccc(C(C)=O)s1,8 +pos,val,3034,POS-C020411,COc1nn(C)cc1CNC(=O)NC(C)c1cccc2ccccc12,[M+H]+,259907,259909,339.18155,18,20.0,COc1nn(C)cc1CNC(=O)NC(C)c1cccc2ccccc12,4 +pos,val,3035,POS-C020414,COc1nnc2ccc(N3CCC(c4ccc(OCCN5CCN(C)C(=O)[C@H]5C)cc4)CC3)nn12,[M+H]+,381573,381575,480.27176,43,45.0,COc1nnc2ccc(N3CCC(c4ccc(OCCN5CCN(C)C(=O)[C@H]5C)cc4)CC3)nn12,4 +pos,val,3036,POS-C020415,COc1nonc1NC(=O)CSc1nc2ccccc2[nH]1,[M+H]+,505325,505327,306.06554,14,30.0,COc1nonc1NC(=O)CSc1nc2ccccc2[nH]1,4 +pos,val,3037,POS-C020422,CP(=O)(O)CCC(N)C(=O)O,[M+H]+,426983,426985,182.05767,20,30.0,CP(=O)(O)CCC(N)C(=O)O,3 +pos,val,3038,POS-C020431,CS(=O)(=O)C1CCN(C(=O)C2(c3ccccc3)CCOCC2)C1,[M+H]+,526298,526300,338.14205,43,20.0,CS(=O)(=O)C1CCN(C(=O)C2(c3ccccc3)CCOCC2)C1,4 +pos,val,3039,POS-C020432,CS(=O)(=O)C1CCN(C(=O)C2(c3cccs3)CCCCC2)C1,[M+H]+,520892,520894,342.11921,25,60.0,CS(=O)(=O)C1CCN(C(=O)C2(c3cccs3)CCCCC2)C1,4 +pos,val,3040,POS-C020443,CS(=O)(=O)C1CCN(C(=O)c2ccnc(C3CC3)c2)C1,[M+H]+,510583,510585,295.11109,59,20.0,CS(=O)(=O)C1CCN(C(=O)c2cc(C3CC3)ncc2)C1,7 +pos,val,3041,POS-C020444,CS(=O)(=O)C1CCN(C(=O)c2cnc3ccccc3n2)CC1,[M+H]+,96825,96827,320.10634,59,20.0,CS(=O)(=O)C1CCN(C(=O)c2cnc3ccccc3n2)CC1,4 +pos,val,3042,POS-C020463,CS(=O)(=O)CCNS(=O)(=O)c1ccc(N2C(=O)CCC2=O)nc1,[M+H]+,27966,27968,362.0475,73,60.0,CS(=O)(=O)CCNS(=O)(=O)c1cnc(N2C(=O)CCC2=O)cc1,9 +pos,val,3043,POS-C020466,CS(=O)(=O)Cc1c(C(=O)N2CCC(N3CCCC3)C2)oc2ccccc12,[M+H]+,535648,535650,377.15295,27,20.0,CS(=O)(=O)Cc1c(C(=O)N2CCC(N3CCCC3)C2)oc2ccccc12,7 +pos,val,3044,POS-C020474,CS(=O)(=O)N(Cc1ccc(C(=O)NCc2ccccc2Cl)cc1)c1ccccc1,[M+H]+,332330,332332,429.10342,52,20.0,CS(=O)(=O)N(Cc1ccc(C(=O)NCc2ccccc2Cl)cc1)c1ccccc1,4 +pos,val,3045,POS-C020485,CS(=O)(=O)N1CCC(CNC(=O)NCc2ccccc2)CC1,[M+H]+,112538,112540,326.15329,16,20.0,CS(=O)(=O)N1CCC(CNC(=O)NCc2ccccc2)CC1,4 +pos,val,3046,POS-C020488,CS(=O)(=O)N1CCC(CNc2ncnc3ccccc23)C1,[M+H]+,72111,72113,307.12232,39,60.0,CS(=O)(=O)N1CCC(CNc2ncnc3ccccc23)C1,7 +pos,val,3047,POS-C020492,CS(=O)(=O)N1CCC(c2ncc(C(=O)O)s2)CC1,[M+H]+,4533,4535,291.04677,23,20.0,CS(=O)(=O)N1CCC(c2ncc(C(=O)O)s2)CC1,4 +pos,val,3048,POS-C020502,CS(=O)(=O)N1CCCCC1C(=O)N1CCC(F)(c2ccccc2)C1,[M+H]+,189674,189676,355.14862,29,60.0,CS(=O)(=O)N1CCCCC1C(=O)N1CCC(F)(c2ccccc2)C1,7 +pos,val,3049,POS-C020504,CS(=O)(=O)N1CCCN(C(=O)c2ccccc2F)CC1,[M+H]+,46777,46779,301.10167,9,20.0,CS(=O)(=O)N1CCCN(C(=O)c2ccccc2F)CC1,12 +pos,val,3050,POS-C020505,CS(=O)(=O)N1CCCN(C(C(=O)O)c2ccc(F)cc2)CC1,[M+H]+,73280,73282,331.11223,58,60.0,CS(=O)(=O)N1CCCN(C(C(=O)O)c2ccc(F)cc2)CC1,7 +pos,val,3051,POS-C020523,CS(=O)(=O)N1CCc2ccccc2C1CC(=O)O,[M+H]+,28662,28664,270.07945,7,30.0,CS(=O)(=O)N1CCc2ccccc2C1CC(=O)O,1 +pos,val,3052,POS-C020529,CS(=O)(=O)NCC1CCCCN1C(=O)C1CSC2(c3ccc(F)cc3)CCC(=O)N12,[M+H]+,296328,296330,456.14215,14,20.0,CS(=O)(=O)NCC1CCCCN1C(=O)C1CSC2(c3ccc(F)cc3)CCC(=O)N12,7 +pos,val,3053,POS-C020566,CS(=O)(=O)c1ccc(Br)c(C(=O)Nc2ccc3c(c2)C(=O)NC3)c1,[M+H]+,118351,118353,408.98522,37,20.0,CS(=O)(=O)c1cc(C(=O)Nc2cc3c(cc2)CNC3=O)c(Br)cc1,4 +pos,val,3054,POS-C020580,CS(=O)(=O)c1ccc(N2CCCC(Cn3ccnn3)C2)nc1,[M+H]+,73998,74000,322.13322,67,60.0,CS(=O)(=O)c1cnc(N2CCCC(Cn3ccnn3)C2)cc1,4 +pos,val,3055,POS-C020584,CS(=O)(=O)c1ccc(NC(=O)NC2CCOCC2)cn1,[M+H]+,30542,30544,300.10125,20,20.0,CS(=O)(=O)c1ncc(NC(=O)NC2CCOCC2)cc1,4 +pos,val,3056,POS-C020593,CS(=O)(=O)c1ccc2nc(NC(=O)c3cccc(Cn4cc(Cl)cn4)c3)sc2c1,[M+H]+,239975,239977,447.03469,60,30.0,CS(=O)(=O)c1cc2c(cc1)nc(NC(=O)c1cccc(Cn3cc(Cl)cn3)c1)s2,4 +pos,val,3057,POS-C020595,CS(=O)(=O)c1cccc(C(=O)N(CCCn2ccnc2)c2nc3ccccc3s2)c1,[M+H]+,309134,309136,441.10496,6,60.0,CS(=O)(=O)c1cccc(C(=O)N(CCCn2ccnc2)c2nc3ccccc3s2)c1,4 +pos,val,3058,POS-C020599,CS(=O)(=O)c1cccc(C[C@@H](N)C(=O)OCc2ccccc2)c1,[M+H]+,178122,178124,334.11075,7,60.0,CS(=O)(=O)c1cccc(C[C@@H](N)C(=O)OCc2ccccc2)c1,4 +pos,val,3059,POS-C020605,CS(=O)(=O)c1cccc2sc(NCCN3CCOCC3)nc12,[M+H]+,73810,73812,342.09406,7,20.0,CS(=O)(=O)c1cccc2sc(NCCN3CCOCC3)nc12,7 +pos,val,3060,POS-C020621,CSC(=Nc1ccc(C)cc1)Nc1ccc(C)cc1,[M+H]+,462585,462587,271.12635,33,60.0,CSC(=Nc1ccc(C)cc1)Nc1ccc(C)cc1,12 +pos,val,3061,POS-C020622,CSC1(C(=O)Nc2ccc3oc(C(F)(F)F)cc(=O)c3c2)CC1,[M+H]+,512158,512160,344.05627,10,60.0,CSC1(C(=O)Nc2cc3c(cc2)oc(C(F)(F)F)cc3=O)CC1,4 +pos,val,3062,POS-C020626,CSC1=NCCN1Cc1ccccc1,[M+H]+,504592,504594,207.09504,13,30.0,CSC1=NCCN1Cc1ccccc1,15 +pos,val,3063,POS-C020633,CSCC(C)NC(=O)N[C@H]1CCO[C@@H]1c1ccc(F)c(F)c1,[M+H]+,105401,105403,331.12863,42,60.0,CSCC(C)NC(=O)N[C@H]1CCO[C@@H]1c1ccc(F)c(F)c1,4 +pos,val,3064,POS-C020635,CSCC1CCC(NC(=O)c2ncccc2S(C)(=O)=O)CC1,[M+H]+,460224,460226,343.11446,21,30.0,CSCC1CCC(NC(=O)c2c(S(C)(=O)=O)cccn2)CC1,4 +pos,val,3065,POS-C020644,CSCCC(C(=O)Nc1n[nH]c(C2CCC2)n1)n1cccc1,[M+H]+,109250,109252,320.15396,68,20.0,CSCCC(C(=O)Nc1n[nH]c(C2CCC2)n1)n1cccc1,7 +pos,val,3066,POS-C020647,CSCCC(N)C(=O)O,[M+H]+,426864,426866,150.05833,42,20.0,CSCCC(N)C(=O)O,4 +pos,val,3067,POS-C020648,CSCCC(NC(=O)CCNC(=O)c1ccc(C)cc1)C(=O)O,[M+H]+,463982,463984,339.1373,105,20.0,CSCCC(NC(=O)CCNC(=O)c1ccc(C)cc1)C(=O)O,7 +pos,val,3068,POS-C020651,CSCCC(NC(=O)Cc1c[nH]c2ccccc12)c1nnc2ccccn12,[M+H]+,285509,285511,380.15396,24,30.0,CSCCC(NC(=O)Cc1c[nH]c2ccccc12)c1nnc2ccccn12,7 +pos,val,3069,POS-C020652,CSCCC(NC(=O)NC1CCCCC1)c1nnc2ccccn12,[M+H]+,526638,526640,348.18526,35,20.0,CSCCC(NC(=O)NC1CCCCC1)c1nnc2ccccn12,7 +pos,val,3070,POS-C020657,CSCCC(NC(=O)c1ccccc1)C(=O)NCc1ccco1,[M+H]+,180128,180130,333.12674,25,60.0,CSCCC(NC(=O)c1ccccc1)C(=O)NCc1ccco1,4 +pos,val,3071,POS-C020662,CSCCNC(=O)c1cc(-c2ccco2)nc2c1cnn2C(C)C,[M+H]+,524894,524896,345.13797,69,60.0,CSCCNC(=O)c1c2cnn(C(C)C)c2nc(-c2ccco2)c1,4 +pos,val,3072,POS-C020664,CSCCNc1nc(-c2cccnc2)cs1,[M+H]+,447982,447984,252.06236,25,20.0,CSCCNc1nc(-c2cnccc2)cs1,7 +pos,val,3073,POS-C020688,CSCC[C@H](NC(=O)N1CCN(C(=O)c2c[nH]c3ccccc23)CC1)C(=O)O,[M+H]+,265697,265699,405.1591,101,20.0,CSCC[C@H](NC(=O)N1CCN(C(=O)c2c[nH]c3ccccc23)CC1)C(=O)O,4 +pos,val,3074,POS-C020691,CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O,[M+H]+,382739,382741,510.26323,23,20.0,CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O,4 +pos,val,3075,POS-C020708,CSCc1cccc(CNC(=O)N[C@H]2CCO[C@H]2c2nc(C)no2)c1,[M+H]+,188728,188730,363.14854,38,60.0,CSCc1cccc(CNC(=O)N[C@H]2CCO[C@H]2c2nc(C)no2)c1,4 +pos,val,3076,POS-C020712,CSCc1nnc2sc(CCCc3ccccc3)nn12,[M+H]+,67428,67430,305.08891,56,60.0,CSCc1nnc2sc(CCCc3ccccc3)nn12,7 +pos,val,3077,POS-C020717,CSc1cc(C)nc(SC)c1NC(=O)CN1CCN(CCSc2nc3ccccc3[nH]2)CC1,[M+H]+,493178,493180,503.1716,30,20.0,CSc1c(NC(=O)CN2CCN(CCSc3nc4ccccc4[nH]3)CC2)c(SC)nc(C)c1,4 +pos,val,3078,POS-C020728,CSc1ccc(CNC(=O)C2CCCN(C(=O)c3ccccc3Cl)C2)cc1,[M+H]+,487252,487254,403.12415,11,20.0,CSc1ccc(CNC(=O)C2CCCN(C(=O)c3ccccc3Cl)C2)cc1,4 +pos,val,3079,POS-C020729,CSc1ccc(CNC(=O)CSc2nccc(N3CCN(c4cc(C)ccc4C)CC3)n2)cc1,[M+H]+,496062,496064,494.20428,11,20.0,CSc1ccc(CNC(=O)CSc2nccc(N3CCN(c4c(C)ccc(C)c4)CC3)n2)cc1,7 +pos,val,3080,POS-C020739,CSc1ccc(Sc2ccc(F)cc2CN(C)C)cc1,[M+H]+,134385,134387,308.09375,11,60.0,CSc1ccc(Sc2ccc(F)cc2CN(C)C)cc1,7 +pos,val,3081,POS-C020746,CSc1cccc(NC(=O)CN2CCc3ccc(O)cc3CC2)c1,[M+H]+,534717,534719,343.14747,14,30.0,CSc1cccc(NC(=O)CN2CCc3c(cc(O)cc3)CC2)c1,4 +pos,val,3082,POS-C020763,CSc1ccccc1NC(=O)CN(C)c1nc2ccccc2s1,[M+H]+,168598,168600,344.08858,49,20.0,CSc1ccccc1NC(=O)CN(C)c1nc2ccccc2s1,7 +pos,val,3083,POS-C020765,CSc1ccccc1NC(=O)c1cc2c(nn1)CCOC2,[M+H]+,90553,90555,302.09577,150,60.0,CSc1ccccc1NC(=O)c1nnc2CCOCc2c1,12 +pos,val,3084,POS-C020774,CSc1nc(=O)c(-c2cc(Cl)ccc2NC(C)=O)n[nH]1,[M+H]+,449086,449088,311.0364,74,20.0,CSc1nc(=O)c(-c2cc(Cl)ccc2NC(C)=O)n[nH]1,9 +pos,val,3085,POS-C020789,CSc1nc(C)cc(N(C)C2CN(c3nccnc3C#N)C2)n1,[M+H]+,97678,97680,328.13389,47,60.0,CSc1nc(C)cc(N(C)C2CN(c3nccnc3C#N)C2)n1,7 +pos,val,3086,POS-C020793,CSc1nc(C)cc(N2CCC(N(C)c3ncc(Cl)cn3)CC2)n1,[M+H]+,463486,463488,365.13097,4,30.0,CSc1nc(C)cc(N2CCC(N(C)c3ncc(Cl)cn3)CC2)n1,7 +pos,val,3087,POS-C020797,CSc1nc(C)cc(N2CCOC(C(=O)NC3CC3)C2)n1,[M+H]+,75800,75802,309.13797,12,45.0,CSc1nc(C)cc(N2CCOC(C(=O)NC3CC3)C2)n1,6 +pos,val,3088,POS-C020807,CSc1nc(NCC2CCCO2)c(C#N)c(-c2ccc(C)cc2)n1,[M+H]+,219369,219371,341.14306,13,60.0,CSc1nc(-c2ccc(C)cc2)c(C#N)c(NCC2CCCO2)n1,5 +pos,val,3089,POS-C020812,CSc1nc(Oc2cc(C)cc(C(C)C)c2)cc(-n2[nH]c(=O)c3ccccc3c2=O)n1,[M+H]+,351260,351262,435.14854,80,45.0,CSc1nc(-n2[nH]c(=O)c3ccccc3c2=O)cc(Oc2cc(C)cc(C(C)C)c2)n1,7 +pos,val,3090,POS-C020817,CSc1nc2c(c(N3CCN(c4ccn5nccc5n4)CC3)n1)CCC2,[M+H]+,222585,222587,368.16519,150,60.0,CSc1nc2c(CCC2)c(N2CCN(c3nc4ccnn4cc3)CC2)n1,4 +pos,val,3091,POS-C020826,CSc1nc2sc(C)c(C)c2c(=O)n1-c1ccccc1,[M+H]+,88161,88163,303.06203,48,60.0,CSc1nc2sc(C)c(C)c2c(=O)n1-c1ccccc1,4 +pos,val,3092,POS-C020835,CSc1ncc(Br)c(NCC2CCCO2)n1,[M+H]+,4233,4235,304.01137,12,45.0,CSc1ncc(Br)c(NCC2CCCO2)n1,4 +pos,val,3093,POS-C020842,CSc1ncc(C)c(N2CCN(c3ccc(F)cc3)CC2)n1,[M+H]+,137571,137573,319.13872,12,20.0,CSc1ncc(C)c(N2CCN(c3ccc(F)cc3)CC2)n1,7 +pos,val,3094,POS-C020843,CSc1ncc(C)c(Nc2ccc(S(C)(=O)=O)cc2)n1,[M+H]+,451723,451725,310.06784,53,60.0,CSc1ncc(C)c(Nc2ccc(S(C)(=O)=O)cc2)n1,5 +pos,val,3095,POS-C020856,CSc1nccc(N2CCOC(C(=O)N3CCCCC3)C2)n1,[M+H]+,111060,111062,323.15362,11,20.0,CSc1nccc(N2CCOC(C(=O)N3CCCCC3)C2)n1,4 +pos,val,3096,POS-C020878,CSc1nnc(NC(=O)CSc2nc(C)cc(C)n2)s1,[M+H]+,504506,504508,328.0355,49,20.0,CSc1nnc(NC(=O)CSc2nc(C)cc(C)n2)s1,4 +pos,val,3097,POS-C020879,CSc1nnc(NC(=O)CSc2nc(C)cs2)s1,[M+H]+,439714,439716,318.98102,37,60.0,CSc1nnc(NC(=O)CSc2nc(C)cs2)s1,4 +pos,val,3098,POS-C020883,CSc1nncc(-c2cc3c(c(SC)n2)CCCCC3)n1,[M+H]+,101292,101294,319.10456,70,45.0,CSc1nc(-c2nc(SC)c3CCCCCc3c2)cnn1,4 +pos,val,3099,POS-C020891,C[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2cccc(O)c2)cs1)C1CCCCC1)N(C)C(=O)OC(C)(C)C,[M+H]+,409496,409498,599.28978,8,15.0,C[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2cc(O)ccc2)cs1)C1CCCCC1)N(C)C(=O)OC(C)(C)C,4 +pos,val,3100,POS-C020892,C[C@@H](C(=O)Nc1ccc(Cl)cc1)C1CCC(c2ccnc3ccc(F)cc23)CC1,[M+H]+,365167,365169,411.16339,57,60.0,C[C@@H](C(=O)Nc1ccc(Cl)cc1)C1CCC(c2c3cc(F)ccc3ncc2)CC1,28 +pos,val,3101,POS-C020896,C[C@@H](C(=O)O)N1Cc2ccccc2C1=O,[M+H]+,12076,12078,206.08117,60,15.0,C[C@@H](C(=O)O)N1Cc2ccccc2C1=O,4 +pos,val,3102,POS-C020923,C[C@@H](NC(=O)N1CCc2nccnc2C1)c1cccc(Cl)c1,[M+H]+,129737,129739,317.11636,16,20.0,C[C@@H](NC(=O)N1CCc2nccnc2C1)c1cc(Cl)ccc1,4 +pos,val,3103,POS-C020924,C[C@@H](NC(=O)OCc1ccccc1)c1ccc(C(=O)Nc2ccnc3[nH]ccc23)cc1,[M+H]+,548810,548812,415.17647,19,20.0,C[C@@H](NC(=O)OCc1ccccc1)c1ccc(C(=O)Nc2ccnc3[nH]ccc23)cc1,15 +pos,val,3104,POS-C020930,C[C@@H](NC(=O)c1ccc(F)cc1)c1ccc2c(c1)CCN2C(=O)C1CCOCC1,[M+H]+,354595,354597,397.1922,26,20.0,C[C@@H](NC(=O)c1ccc(F)cc1)c1cc2c(cc1)N(C(=O)C1CCOCC1)CC2,4 +pos,val,3105,POS-C020938,C[C@@H](NCCCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12,[M+H]+,489715,489717,358.17771,150,20.0,C[C@@H](NCCCc1cc(C(F)(F)F)ccc1)c1cccc2ccccc12,30 +pos,val,3106,POS-C020939,C[C@@H](NCCc1ccc(O)cc1)[C@@H](O)c1ccc(O)cc1,[M+H]+,185482,185484,288.15942,34,30.0,C[C@@H](NCCc1ccc(O)cc1)[C@@H](O)c1ccc(O)cc1,15 +pos,val,3107,POS-C020941,C[C@@H](N[C@H](C)c1cccc2ccccc12)c1ccccc1,[M+H]+,284742,284744,276.17468,28,60.0,C[C@@H](N[C@H](C)c1cccc2ccccc12)c1ccccc1,4 +pos,val,3108,POS-C020958,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CNS(N)(=O)=O)C3)[C@H](C)[C@H]12,[M+H]+,113968,113970,421.121,25,20.0,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CNS(N)(=O)=O)C3)[C@H](C)[C@H]12,9 +pos,val,3109,POS-C020962,C[C@@H](OC[C@@]1(c2ccccc2)CC[C@]2(CCC(=O)N2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,[M+H]+,550401,550403,501.19712,36,60.0,C[C@@H](OC[C@@]1(c2ccccc2)CC[C@]2(CCC(=O)N2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,15 +pos,val,3110,POS-C020983,C[C@@H](c1ncncc1F)[C@](O)(Cn1cncn1)c1ccc(F)cc1F,[M+H]+,120548,120550,350.12232,4,15.0,C[C@@H](c1ncncc1F)[C@](O)(Cn1cncn1)c1c(F)cc(F)cc1,15 +pos,val,3111,POS-C020984,C[C@@H]1C(=O)N(c2ccc3c(c2)NC(=O)CC3)C(=O)N1C,[M+H]+,454147,454149,274.11862,48,45.0,C[C@@H]1C(=O)N(c2cc3c(cc2)CCC(=O)N3)C(=O)N1C,4 +pos,val,3112,POS-C020994,C[C@@H]1CCC2C(C)(C)[C@H](O)CC[C@]2(C)[C@@]12Cc1c(O)cc3c(c1O2)CN(CCO)C3=O,[M+H]+,382251,382253,430.2588,83,60.0,C[C@@H]1CCC2C(C)(C)[C@H](O)CC[C@]2(C)[C@@]12Cc1c(O)cc3C(=O)N(CCO)Cc3c1O2,7 +pos,val,3113,POS-C021009,C[C@@H]1CCNC[C@@H]1N(C)c1ncnc2[nH]ccc12,[M+H]+,50544,50546,246.17132,10,60.0,C[C@@H]1CCNC[C@@H]1N(C)c1ncnc2[nH]ccc12,7 +pos,val,3114,POS-C021010,C[C@@H]1CCNC[C@H]1N(C)c1ncnc2[nH]ccc12,[M+H]+,50534,50536,246.17132,72,60.0,C[C@@H]1CCNC[C@H]1N(C)c1c2cc[nH]c2ncn1,4 +pos,val,3115,POS-C021011,C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12,[M+H]+,279473,279475,420.13655,45,60.0,C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4c(F)cc(F)cc4)c(=O)c(O)c3C(=O)N12,28 +pos,val,3116,POS-C021021,C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@]1(O)[C@@H]2C,[M+H]+,422297,422299,871.46858,20,20.0,C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@]1(O)[C@@H]2C,4 +pos,val,3117,POS-C021022,C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C,[M+H]+,422658,422660,869.48931,11,30.0,C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C,4 +pos,val,3118,POS-C021025,C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](CO)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C,[M+H]+,422242,422244,855.47366,10,30.0,C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](CO)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C,4 +pos,val,3119,POS-C021026,C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C,[M+H]+,422694,422696,885.48423,10,15.0,C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C,7 +pos,val,3120,POS-C021042,C[C@@H]1CN(C(=O)NCC2CCOC3(CCC3)C2)C[C@H](C)N1CCO,[M+H]+,238295,238297,340.25947,30,30.0,C[C@@H]1CN(C(=O)NCC2CCOC3(CCC3)C2)C[C@H](C)N1CCO,4 +pos,val,3121,POS-C021043,C[C@@H]1CN(C(=O)Nc2ccc(-c3nc(N4CCOCC4)c4cnn(CCCCCCC(=O)NO)c4n3)cc2)CCO1,[M+H]+,400779,400781,567.30379,9,60.0,C[C@@H]1CN(C(=O)Nc2ccc(-c3nc(N4CCOCC4)c4cnn(CCCCCCC(=O)NO)c4n3)cc2)CCO1,4 +pos,val,3122,POS-C021044,C[C@@H]1CN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)C[C@H](C)C1(O)c1ccccc1,[M+H]+,400193,400195,471.28176,4,20.0,C[C@@H]1CN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2c(F)cc(F)cc2)C[C@H](C)C1(O)c1ccccc1,7 +pos,val,3123,POS-C021056,C[C@@H]1CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@H](C)N1,[M+H]+,258222,258224,393.17327,58,30.0,C[C@@H]1CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@H](C)N1,7 +pos,val,3124,POS-C021061,C[C@@H]1CN2c3c(cc4c(N5C(=O)OC[C@@H]5C)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1,[M+H]+,333879,333881,488.1576,24,20.0,C[C@@H]1CN2c3c(F)c4c(cc3CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1)c(N1C(=O)OC[C@@H]1C)no4,3 +pos,val,3125,POS-C021063,C[C@@H]1CNC[C@H]1c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1,[M+H]+,109164,109166,304.1768,22,60.0,C[C@@H]1CNC[C@H]1c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1,12 +pos,val,3126,POS-C021066,C[C@@H]1COCCN1C1=CC(=O)N2CC[C@@H](C(F)(F)F)N=C2N1,[M+H]+,46713,46715,319.13764,101,20.0,C[C@@H]1COCCN1C1=CC(=O)N2CC[C@@H](C(F)(F)F)N=C2N1,12 +pos,val,3127,POS-C021083,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,[M+H]+,490931,490933,393.20718,36,20.0,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,9 +pos,val,3128,POS-C021085,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@H]1C(=O)CO,[M+H]+,344230,344232,377.21226,150,60.0,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@H]1C(=O)CO,9 +pos,val,3129,POS-C021088,C[C@@H]1Cc2c(Cl)cc(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)c(O)c2C(=O)O1,[M+H]+,277320,277322,404.08954,8,20.0,C[C@@H]1Cc2c(Cl)cc(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)c(O)c2C(=O)O1,7 +pos,val,3130,POS-C021094,C[C@@H]1NC(C)(C)CO[C@@]1(O)c1cccc(Cl)c1,[M+H]+,48384,48386,256.10988,150,20.0,C[C@@H]1NC(C)(C)CO[C@@]1(O)c1cc(Cl)ccc1,14 +pos,val,3131,POS-C021102,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)/C=C/c3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](OC(=O)/C=C/c2ccccc2)[C@H](O)[C@H]1O,[M+H]+,406376,406378,587.2123,8,30.0,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)/C=C/c3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](OC(=O)/C=C/c2ccccc2)[C@H](O)[C@H]1O,4 +pos,val,3132,POS-C021107,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@](C)(CO)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,[M+H]+,500616,500618,1237.62117,27,60.0,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@](C)(CO)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,7 +pos,val,3133,POS-C021112,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,[M+H]+,554739,554741,757.21857,108,20.0,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4cc(O)c(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,4 +pos,val,3134,POS-C021114,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,[M+H]+,418984,418986,919.27139,74,20.0,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4cc(O)c(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,4 +pos,val,3135,POS-C021118,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,[M+H]+,410898,410900,727.20801,23,20.0,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,7 +pos,val,3136,POS-C021125,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,[M+H]+,554752,554754,757.21857,74,20.0,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,7 +pos,val,3137,POS-C021126,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4c(=O)cc(-c5ccc(O)c(O)c5)oc4c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,[M+H]+,393686,393688,595.16575,9,30.0,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4c(=O)cc(-c5cc(O)c(O)cc5)oc4c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,4 +pos,val,3138,POS-C021127,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc4c3)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,[M+H]+,412889,412891,725.22874,12,60.0,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc4c3)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,7 +pos,val,3139,POS-C021148,C[C@@H]1O[C@@H](O[C@H]2[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)[C@H](OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H]1O,[M+H]+,406808,406810,671.21818,16,20.0,C[C@@H]1O[C@@H](O[C@H]2[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)[C@H](OC(=O)/C=C/c2cc(O)c(O)cc2)[C@H](O)[C@H]1O,4 +pos,val,3140,POS-C021149,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC3CCC4(C)C5CCC(C)(C(CO)OC6OC(CO)C(O)C(O)C6O)CC5=CCC4C3(C)C)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,[M+H]+,555823,555825,793.42163,5,15.0,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC3CCC4(C)C5CCC(C)(C(CO)OC6OC(CO)C(O)C(O)C6O)CC5=CCC4C3(C)C)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,3 +pos,val,3141,POS-C021152,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CCC6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@H]8O)[C@@](C)(CO)C7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,[M+H]+,500578,500580,1237.62117,10,60.0,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CCC6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@H]8O)[C@@](C)(CO)C7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,7 +pos,val,3142,POS-C021158,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(CO)[C@@H](O)C[C@]45C)[C@]3(C)CO)O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,[M+H]+,556754,556756,945.54174,5,20.0,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(CO)[C@@H](O)C[C@]45C)[C@]3(C)CO)O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,7 +pos,val,3143,POS-C021166,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)C[C@@H](O)[C@@H](O)[C@@](C)(CO)C6[C@H](O)C[C@@]5(C)[C@]3(C)CC4)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@@H]2O)[C@H]1O,[M+H]+,425591,425593,1061.5527,33,20.0,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)C[C@@H](O)[C@@H](O)[C@@](C)(CO)C6[C@H](O)C[C@@]5(C)[C@]3(C)CC4)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@@H]2O)[C@H]1O,7 +pos,val,3144,POS-C021175,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4C=C[C@]46OC[C@@]7(CCC(C)(C)C[C@H]74)[C@@H](O)C[C@]65C)[C@]3(C)CO)O[C@H](CO)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,[M+H]+,425985,425987,1089.584,25,20.0,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4C=C[C@]46OC[C@@]7(CCC(C)(C)C[C@H]74)[C@@H](O)C[C@]65C)[C@]3(C)CO)O[C@H](CO)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,7 +pos,val,3145,POS-C021176,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4C=C[C@]46OC[C@@]7(CCC(C)(C)C[C@H]74)[C@@H](O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)C[C@]65C)[C@]3(C)CO)O[C@H](CO)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,[M+H]+,425973,425975,1089.584,23,15.0,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4C=C[C@]46OC[C@@]7(CCC(C)(C)C[C@H]74)[C@@H](O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)C[C@]65C)[C@]3(C)CO)O[C@H](CO)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,7 +pos,val,3146,POS-C021186,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,[M+H]+,500504,500506,1221.62626,3,20.0,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,6 +pos,val,3147,POS-C021189,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CO[C@@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC[C@]57OC[C@@]8(CC[C@](C)(CO)CC85)[C@H](O)C[C@]76C)C4(C)C)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,[M+H]+,425748,425750,1077.584,13,15.0,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CO[C@@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC[C@]57OC[C@@]8(CC[C@](C)(CO)CC85)[C@H](O)C[C@]76C)C4(C)C)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,4 +pos,val,3148,POS-C021193,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5[C@@H]7CC(C)(C)CC(=O)[C@]7(C)CC[C@]56C)[C@@]4(C)CO)O[C@H](C(=O)O)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,[M+H]+,423719,423721,941.51044,24,20.0,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5[C@@H]7CC(C)(C)CC(=O)[C@]7(C)CC[C@]56C)[C@@]4(C)CO)O[C@H](C(=O)O)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,7 +pos,val,3149,POS-C021194,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5[C@@H]7CC(C)(C)C[C@@H](O)[C@]7(C)CC[C@]56C)[C@@]4(C)CO)O[C@H](C(=O)O)[C@@H](O)[C@@H]3O)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,[M+H]+,423401,423403,913.51553,31,20.0,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5[C@@H]7CC(C)(C)C[C@@H](O)[C@]7(C)CC[C@]56C)[C@@]4(C)CO)O[C@H](C(=O)O)[C@@H](O)[C@@H]3O)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,7 +pos,val,3150,POS-C021200,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,[M+H]+,393441,393443,595.16575,26,60.0,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,4 +pos,val,3151,POS-C021203,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)cc5)oc4c3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,[M+H]+,393666,393668,595.16575,13,20.0,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)cc5)oc4c3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,4 +pos,val,3152,POS-C021205,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc4c3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,[M+H]+,552231,552233,579.17083,11,20.0,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc4c3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,4 +pos,val,3153,POS-C021210,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(O)c(O)c3)CC4=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,[M+H]+,394920,394922,597.1814,34,20.0,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(O)c(O)c3)CC4=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,4 +pos,val,3154,POS-C021215,C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](O)[C@H]1O,[M+H]+,397798,397800,601.1188,16,20.0,C[C@@H]1O[C@@H](Oc2c(-c3cc(O)c(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](O)[C@H]1O,7 +pos,val,3155,POS-C021224,C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O[C@@H]2O[C@H](COC(=O)/C=C/c3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O,[M+H]+,415811,415813,741.20253,42,20.0,C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O[C@@H]2O[C@H](COC(=O)/C=C/c3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O,4 +pos,val,3156,POS-C021242,C[C@@H]1[C@@H](O)CN1C(c1ccccc1)c1ccccc1,[M+H]+,524241,524243,254.15394,21,20.0,C[C@@H]1[C@@H](O)CN1C(c1ccccc1)c1ccccc1,7 +pos,val,3157,POS-C021254,C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1ccc(N)nc1=O,[M+H]+,4999,5001,258.10845,10,15.0,C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1ccc(N)nc1=O,4 +pos,val,3158,POS-C021257,C[C@@]1(c2cc(-c3cncnc3)c(F)cc2F)CCSC(N)=N1,[M+H]+,87363,87365,321.098,5,20.0,C[C@@]1(c2c(F)cc(F)c(-c3cncnc3)c2)CCSC(N)=N1,7 +pos,val,3159,POS-C021261,C[C@@]12C[C@]3(O)O[C@H](O1)[C@]1(COC(=O)c4ccccc4)[C@H]3C[C@@]12O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@H]1O,[M+H]+,406023,406025,585.19665,50,20.0,C[C@@]12C[C@]3(O)O[C@H](O1)[C@]1(COC(=O)c4ccccc4)[C@H]3C[C@@]12O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@H]1O,4 +pos,val,3160,POS-C021270,C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,[M+H]+,390012,390014,450.3214,24,20.0,C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,4 +pos,val,3161,POS-C021273,C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,[M+H]+,390168,390170,484.30912,4,15.0,C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,7 +pos,val,3162,POS-C021275,C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,[M+H]+,390420,390422,500.30403,11,15.0,C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,4 +pos,val,3163,POS-C021282,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)[C@H](CC(=O)O)NC(=O)CC[C@H](N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C,[M+H]+,498853,498855,621.37456,115,20.0,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)[C@H](CC(=O)O)NC(=O)CC[C@H](N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C,7 +pos,val,3164,POS-C021286,C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C,[M+H]+,556269,556271,801.49948,5,15.0,C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C,7 +pos,val,3165,POS-C021289,C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@H]3CC=C4[C@@H](CC[C@H](O[C@@H]5O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C,[M+H]+,426050,426052,1125.60513,7,20.0,C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@H]3CC=C4[C@@H](CC[C@H](O[C@@H]5O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C,7 +pos,val,3166,POS-C021302,C[C@H](CSC(=O)c1ccccc1)C(=O)N1C[C@@H](Sc2ccccc2)C[C@H]1C(=O)O,[M+H]+,545285,545287,430.11413,11,15.0,C[C@H](CSC(=O)c1ccccc1)C(=O)N1C[C@@H](Sc2ccccc2)C[C@H]1C(=O)O,12 +pos,val,3167,POS-C021321,C[C@H](NC(=O)C1CCN(C)C(=O)C1)c1nc2ccccc2[nH]1,[M+H]+,519285,519287,301.1659,22,60.0,C[C@H](NC(=O)C1CCN(C)C(=O)C1)c1nc2ccccc2[nH]1,7 +pos,val,3168,POS-C021325,C[C@H](NC(=O)CCc1nc2ccccc2c(=O)[nH]1)c1ccccc1,[M+H]+,249124,249126,322.155,13,20.0,C[C@H](NC(=O)CCc1nc2ccccc2c(=O)[nH]1)c1ccccc1,7 +pos,val,3169,POS-C021330,C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21,[M+H]+,550877,550879,464.17802,17,15.0,C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21,4 +pos,val,3170,POS-C021331,C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1,[M+H]+,547315,547317,433.19334,79,20.0,C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1,4 +pos,val,3171,POS-C021332,C[C@H](NC(=O)N1CC2CCC1C2)C(=O)O,[M+H]+,5185,5187,213.12337,68,20.0,C[C@H](NC(=O)N1CC2CCC1C2)C(=O)O,7 +pos,val,3172,POS-C021336,C[C@H](NC(=O)NCc1ccccc1-n1ccnc1)c1ccccc1,[M+H]+,253531,253533,321.17099,16,20.0,C[C@H](NC(=O)NCc1ccccc1-n1ccnc1)c1ccccc1,7 +pos,val,3173,POS-C021344,C[C@H](NC(=O)[C@H]1CNC[C@@H]1c1ccc(C(F)(F)F)cc1)c1ccc(N(C)C)cc1,[M+H]+,340589,340591,406.21007,27,20.0,C[C@H](NC(=O)[C@H]1CNC[C@@H]1c1ccc(C(F)(F)F)cc1)c1ccc(N(C)C)cc1,4 +pos,val,3174,POS-C021349,C[C@H](NC(=O)c1cc(Cl)ccc1Oc1ccc(F)cc1)c1ccc(C(=O)O)cc1,[M+H]+,328494,328496,414.09029,6,20.0,C[C@H](NC(=O)c1c(Oc2ccc(F)cc2)ccc(Cl)c1)c1ccc(C(=O)O)cc1,4 +pos,val,3175,POS-C021350,C[C@H](NC(=O)c1ccc(F)cc1)c1ccc2c(c1)CCN2C(=O)C1CCOCC1,[M+H]+,354600,354602,397.1922,29,20.0,C[C@H](NC(=O)c1ccc(F)cc1)c1cc2c(cc1)N(C(=O)C1CCOCC1)CC2,4 +pos,val,3176,POS-C021354,C[C@H](NC(=O)c1sccc1OCc1ccc(Cl)cc1)c1ccccc1,[M+H]+,277278,277280,372.08195,28,20.0,C[C@H](NC(=O)c1c(OCc2ccc(Cl)cc2)ccs1)c1ccccc1,4 +pos,val,3177,POS-C021362,C[C@H](N[C@H]1CN2CCC1CC2)c1ccccc1,[M+H]+,110021,110023,231.18558,11,45.0,C[C@H](N[C@H]1CN2CCC1CC2)c1ccccc1,7 +pos,val,3178,POS-C021369,C[C@H](Nc1ncnc2nc[nH]c12)c1nc2ccc(F)cc2c(=O)n1-c1ccccc1,[M+H]+,303601,303603,402.14731,20,45.0,C[C@H](Nc1c2[nH]cnc2ncn1)c1nc2c(cc(F)cc2)c(=O)n1-c1ccccc1,7 +pos,val,3179,POS-C021372,C[C@H](O)C(O)(C(=O)OCc1ccccc1NC(=O)CCC(=O)O)[C@H](C)O,[M+H]+,526368,526370,370.14964,16,15.0,C[C@H](O)C(O)(C(=O)OCc1ccccc1NC(=O)CCC(=O)O)[C@H](C)O,4 +pos,val,3180,POS-C021379,C[C@H](ONC(=O)C1CC(=O)N(C2CC2)C1)c1ccncc1,[M+H]+,103164,103166,290.14992,29,60.0,C[C@H](ONC(=O)C1CC(=O)N(C2CC2)C1)c1ccncc1,4 +pos,val,3181,POS-C021380,C[C@H](Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl,[M+H]+,312093,312095,450.12582,18,20.0,C[C@H](Oc1c(N)ncc(-c2cn(C3CCNCC3)nc2)c1)c1c(Cl)ccc(F)c1Cl,9 +pos,val,3182,POS-C021393,C[C@H]1CCN(Cc2ccccc2)C[C@H]1N(C)c1nc(Cl)nc2[nH]ccc12,[M+H]+,291739,291741,370.1793,8,20.0,C[C@H]1CCN(Cc2ccccc2)C[C@H]1N(C)c1nc(Cl)nc2[nH]ccc12,7 +pos,val,3183,POS-C021396,C[C@H]1CCNC[C@@H]1N(C)c1ncnc2[nH]ccc12,[M+H]+,50551,50553,246.17132,17,45.0,C[C@H]1CCNC[C@@H]1N(C)c1ncnc2[nH]ccc12,7 +pos,val,3184,POS-C021402,C[C@H]1CC[C@@H]2N(C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](CC(=O)[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]54C)[C@@H]3CC[C@H]1[C@]2(C)O,[M+H]+,413534,413536,592.38439,5,20.0,C[C@H]1CC[C@@H]2N(C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](CC(=O)[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]54C)[C@@H]3CC[C@H]1[C@]2(C)O,7 +pos,val,3185,POS-C021408,C[C@H]1CC[C@@]2(OC1)O[C@H]1CC3C4CC[C@H]5C[C@@H](O)[C@H](O)C[C@]5(C)C4=CC(=O)[C@]3(C)[C@H]1[C@@H]2C,[M+H]+,396546,396548,445.29485,6,30.0,C[C@H]1CC[C@@]2(OC1)O[C@H]1CC3C4CC[C@H]5C[C@@H](O)[C@H](O)C[C@]5(C)C4=CC(=O)[C@]3(C)[C@H]1[C@@H]2C,4 +pos,val,3186,POS-C021410,C[C@H]1CC[C@@]2(OC1)O[C@H]1CC3[C@@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)C4CC[C@]3(C)[C@H]1[C@@H]2C,[M+H]+,422758,422760,887.49988,26,20.0,C[C@H]1CC[C@@]2(OC1)O[C@H]1CC3[C@@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)C4CC[C@]3(C)[C@H]1[C@@H]2C,4 +pos,val,3187,POS-C021411,C[C@H]1CC[C@@]2(OC1)O[C@H]1CC3[C@@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)CC[C@]5(C)C4CC[C@]3(C)[C@H]1[C@@H]2C,[M+H]+,425151,425153,1035.53705,10,15.0,C[C@H]1CC[C@@]2(OC1)O[C@H]1CC3[C@@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)CC[C@]5(C)C4CC[C@]3(C)[C@H]1[C@@H]2C,4 +pos,val,3188,POS-C021433,C[C@H]1COC2(CCN(c3nc(=O)c4cc(C(F)(F)F)cc([N+](=O)[O-])c4s3)CC2)O1,[M+H]+,522544,522546,432.08355,48,20.0,C[C@H]1COC2(CCN(c3nc(=O)c4c(s3)c([N+](=O)[O-])cc(C(F)(F)F)c4)CC2)O1,4 +pos,val,3189,POS-C021434,C[C@H]1COCCN1c1nc(-c2cnc(N)cc2C(F)F)nc(N2CCOCC2)n1,[M+H]+,226907,226909,408.1954,40,60.0,C[C@H]1COCCN1c1nc(-c2cnc(N)cc2C(F)F)nc(N2CCOCC2)n1,7 +pos,val,3190,POS-C021441,C[C@H]1C[C@@H](C(F)F)n2ncc(C(=O)N3CCO[C@H]4CCC[C@H]43)c2N1,[M+H]+,147894,147896,341.17836,11,20.0,C[C@H]1C[C@@H](C(F)F)n2ncc(C(=O)N3CCO[C@H]4CCC[C@H]43)c2N1,7 +pos,val,3191,POS-C021445,C[C@H]1C[C@H](NC(=O)NCC2(c3ccccc3)CCOCC2)c2ccsc2S1(=O)=O,[M+H]+,321808,321810,435.14067,141,20.0,C[C@H]1C[C@H](NC(=O)NCC2(c3ccccc3)CCOCC2)c2c(scc2)S1(=O)=O,4 +pos,val,3192,POS-C021449,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,[M+H]+,490929,490931,393.20718,48,20.0,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,12 +pos,val,3193,POS-C021455,C[C@H]1Cc2c(C(=O)N3CCC(n4nnc5c4CCCC5)CC3)n[nH]c2[C@@H](C)O1,[M+H]+,299609,299611,385.23465,23,15.0,C[C@H]1Cc2c([nH]nc2C(=O)N2CCC(n3nnc4c3CCCC4)CC2)[C@@H](C)O1,4 +pos,val,3194,POS-C021460,C[C@H]1Cc2c(C(=O)NCCOc3ncccc3C(F)(F)F)n[nH]c2[C@@H](C)O1,[M+H]+,174562,174564,385.1482,39,60.0,C[C@H]1Cc2c([nH]nc2C(=O)NCCOc2ncccc2C(F)(F)F)[C@@H](C)O1,4 +pos,val,3195,POS-C021472,C[C@H]1O[C@@H](O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3C=C[C@]35OC[C@@]6(CCC(C)(C)C[C@H]63)[C@@H](O)C[C@]54C)[C@@]2(C)CO)[C@H](O)[C@@H](O)[C@H]1O,[M+H]+,416744,416746,619.42045,45,20.0,C[C@H]1O[C@@H](O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3C=C[C@]35OC[C@@]6(CCC(C)(C)C[C@H]63)[C@@H](O)C[C@]54C)[C@@]2(C)CO)[C@H](O)[C@@H](O)[C@H]1O,4 +pos,val,3196,POS-C021474,C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3C=CC3=C5CC(C)(C)CC[C@]5(CO)[C@@H](O)C[C@]34C)[C@]2(C)CO)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O,[M+H]+,424046,424048,943.52609,62,60.0,C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3C=CC3=C5CC(C)(C)CC[C@]5(CO)[C@@H](O)C[C@]34C)[C@]2(C)CO)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O,7 +pos,val,3197,POS-C021477,C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3C=C[C@]35OC[C@@]6(CCC(C)(C)C[C@H]63)[C@H](O)C[C@]54C)[C@]2(C)CO)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O,[M+H]+,421198,421200,781.47327,31,60.0,C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3C=C[C@]35OC[C@@]6(CCC(C)(C)C[C@H]63)[C@H](O)C[C@]54C)[C@]2(C)CO)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O,4 +pos,val,3198,POS-C021478,C[C@H]1O[C@@H](O[C@H]2CC[C@]3(C)[C@H]4C=C[C@]56OC[C@@]7(CCC(C)(C)C[C@H]75)[C@@H](O)C[C@@]6(C)[C@]4(C)CC[C@H]3C2(C)C)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O,[M+H]+,421168,421170,765.47835,15,20.0,C[C@H]1O[C@@H](O[C@H]2CC[C@]3(C)[C@H]4C=C[C@]56OC[C@@]7(CCC(C)(C)C[C@H]75)[C@@H](O)C[C@@]6(C)[C@]4(C)CC[C@H]3C2(C)C)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O,0 +pos,val,3199,POS-C021480,C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C[C@@H]1O,[M+H]+,3408,3410,236.1142,14,20.0,C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C[C@@H]1O,4 +pos,val,3200,POS-C021485,C[C@H]1[C@@H](c2ccccc2)CC(=O)N1CC(N)=O,[M+H]+,45446,45448,233.12845,17,20.0,C[C@H]1[C@@H](c2ccccc2)CC(=O)N1CC(N)=O,4 +pos,val,3201,POS-C021487,C[C@H]1[C@H](C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5[C@H](O)C[C@]43C)[C@H]12,[M+H]+,424186,424188,975.51592,84,20.0,C[C@H]1[C@H](C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5[C@H](O)C[C@]43C)[C@H]12,7 +pos,val,3202,POS-C021508,C[C@]1(O)CCN(c2nc(N3C[C@H](O)[C@@H](O)C3)cc(C(F)(F)F)c2C#N)C1,[M+H]+,137419,137421,373.1482,150,60.0,C[C@]1(O)CCN(c2c(C#N)c(C(F)(F)F)cc(N3C[C@H](O)[C@@H](O)C3)n2)C1,7 +pos,val,3203,POS-C021521,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO,[M+H]+,326198,326200,347.22168,7,20.0,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO,3 +pos,val,3204,POS-C021525,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC1CCCC1,[M+H]+,553672,553674,487.30541,80,20.0,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC1CCCC1,9 +pos,val,3205,POS-C021538,C[C@]12CC[C@H](O)C[C@@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O,[M+H]+,548349,548351,391.2479,9,60.0,C[C@]12CC[C@H](O)C[C@@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O,4 +pos,val,3206,POS-C021541,C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2C(=O)[C@H](O)[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O,[M+H]+,371576,371578,417.22717,5,20.0,C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2C(=O)[C@H](O)[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O,5 +pos,val,3207,POS-C021542,C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O,[M+H]+,372209,372211,387.25299,117,45.0,C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3coc(=O)cc3)CC[C@]12O,7 +pos,val,3208,POS-C021546,C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2[C@H](O)C[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O,[M+H]+,372259,372261,403.2479,26,60.0,C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2[C@H](O)C[C@]2(C)[C@@H](c3coc(=O)cc3)CC[C@]12O,3 +pos,val,3209,POS-C021547,C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)CCC1CCCC1,[M+H]+,497145,497147,411.28937,83,20.0,C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)CCC1CCCC1,7 +pos,val,3210,POS-C021550,C[C@]12C[C@@H](O)[C@@H]3C[C@@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@]3(COC(=O)c1ccccc1)C(=O)O2,[M+H]+,358168,358170,481.17044,53,20.0,C[C@]12C[C@@H](O)[C@@H]3C[C@@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@]3(COC(=O)c1ccccc1)C(=O)O2,14 +pos,val,3211,POS-C021555,C[N+](C)([O-])CCNc1ccc(NCC[N+](C)(C)[O-])c2c1C(=O)c1c(O)ccc(O)c1C2=O,[M+H]+,343522,343524,445.20816,14,20.0,C[N+](C)([O-])CCNc1c2C(=O)c3c(O)ccc(O)c3C(=O)c2c(NCC[N+](C)(C)[O-])cc1,4 +pos,val,3212,POS-C021560,C[S+]([O-])CCCCN=C=S,[M+H]+,428761,428763,178.03548,54,20.0,C[S+]([O-])CCCCN=C=S,4 +pos,val,3213,POS-C021563,C[S+]([O-])CC[C@@H](N)C(=O)O,[M+H]+,426919,426921,166.05324,61,20.0,C[S+]([O-])CC[C@@H](N)C(=O)O,4 +pos,val,3214,POS-C021599,Cc1[nH]c(C(=O)N2CCN(c3cccc(Cl)c3)CC2)c(C)c1S(=O)(=O)N1CCOCC1,[M+H]+,322703,322705,467.15143,99,20.0,Cc1[nH]c(C(=O)N2CCN(c3cccc(Cl)c3)CC2)c(C)c1S(=O)(=O)N1CCOCC1,4 +pos,val,3215,POS-C021630,Cc1[nH]c2ccccc2c1Cc1nc2ccccc2n1CC(C)O,[M+H]+,538976,538978,320.17574,27,60.0,Cc1[nH]c2ccccc2c1Cc1nc2ccccc2n1CC(C)O,7 +pos,val,3216,POS-C021631,Cc1[nH]c2ccccc2c1NC(=O)CCC(C)(C)C,[M+H]+,148139,148141,259.18049,16,15.0,Cc1c(NC(=O)CCC(C)(C)C)c2ccccc2[nH]1,7 +pos,val,3217,POS-C021639,Cc1[nH]n(-c2ccccn2)c(=O)c1C(=O)Nc1ccccc1,[M+H]+,121472,121474,295.11895,89,20.0,Cc1c(C(=O)Nc2ccccc2)c(=O)n(-c2ccccn2)[nH]1,4 +pos,val,3218,POS-C021643,Cc1[nH]nc(-c2c(C)sc(C)c2S(=O)(=O)N2CCN(c3ccccc3F)CC2)c1C,[M+H]+,319655,319657,449.14757,47,30.0,Cc1[nH]nc(-c2c(C)sc(C)c2S(=O)(=O)N2CCN(c3ccccc3F)CC2)c1C,7 +pos,val,3219,POS-C021652,Cc1[nH]nc(C(F)(F)F)c1Cc1sc2c(c1C(=O)N1C[C@](C)(O)CO1)c(=O)n(C)c(=O)n2C(C)C,[M+H]+,317125,317127,516.1523,6,30.0,Cc1c(Cc2c(C(=O)N3C[C@](C)(O)CO3)c3c(s2)n(C(C)C)c(=O)n(C)c3=O)c(C(F)(F)F)n[nH]1,4 +pos,val,3220,POS-C021668,Cc1[nH]nc2ncc(C(=O)Nc3ccc(Oc4ccncc4)c(Cl)c3)cc12,[M+H]+,239203,239205,380.09088,52,60.0,Cc1c2cc(C(=O)Nc3cc(Cl)c(Oc4ccncc4)cc3)cnc2n[nH]1,4 +pos,val,3221,POS-C021671,Cc1[nH]ncc1-c1cc2nc([C@@H]3CC4CCN3CC4)[nH]c(=O)c2s1,[M+H]+,177580,177582,342.13831,62,20.0,Cc1c(-c2cc3c(s2)c(=O)[nH]c([C@@H]2CC4CCN2CC4)n3)cn[nH]1,3 +pos,val,3222,POS-C021681,Cc1[nH]ncc1C1CCN(C(=O)Nc2cccc(-c3ncn(C)n3)c2)CC1,[M+H]+,263179,263181,366.20368,78,20.0,Cc1c(C2CCN(C(=O)Nc3cccc(-c4nn(C)cn4)c3)CC2)cn[nH]1,7 +pos,val,3223,POS-C021688,Cc1[nH]ncc1CNC(=O)C1CC1c1ccc(F)cc1,[M+H]+,92810,92812,274.13502,40,30.0,Cc1c(CNC(=O)C2CC2c2ccc(F)cc2)cn[nH]1,7 +pos,val,3224,POS-C021691,Cc1[nH]ncc1CNC(=O)N1CCN(C(=O)c2cccc(F)c2)CC1,[M+H]+,179508,179510,346.16738,23,20.0,Cc1c(CNC(=O)N2CCN(C(=O)c3cc(F)ccc3)CC2)cn[nH]1,4 +pos,val,3225,POS-C021693,Cc1[nH]ncc1CNC(=O)c1cnc(OC2CCCCC2)c(Cl)c1,[M+H]+,525321,525323,349.14258,18,30.0,Cc1c(CNC(=O)c2cc(Cl)c(OC3CCCCC3)nc2)cn[nH]1,7 +pos,val,3226,POS-C021696,Cc1[nH]ncc1S(=O)(=O)N1CC2CCCC(N)C2C1,[M+H]+,32620,32622,285.13797,77,20.0,Cc1c(S(=O)(=O)N2CC3CCCC(N)C3C2)cn[nH]1,4 +pos,val,3227,POS-C021698,Cc1c(-c2c(F)cc(C(N)=O)c3[nH]c4c(c23)CC[C@H](C(C)(C)O)C4)cccc1-n1c(=O)c2cccc(F)c2n(C)c1=O,[M+H]+,410231,410233,573.23079,6,15.0,Cc1c(-c2c3c4c(C[C@@H](C(C)(C)O)CC4)[nH]c3c(C(N)=O)cc2F)cccc1-n1c(=O)c2c(c(F)ccc2)n(C)c1=O,7 +pos,val,3228,POS-C021705,Cc1c(-c2ccc3ncccc3c2)nnn1-c1cccnc1F,[M+H]+,156796,156798,306.11495,59,60.0,Cc1c(-c2cc3c(cc2)nccc3)nnn1-c1c(F)nccc1,4 +pos,val,3229,POS-C021715,Cc1c(-c2nc(Cc3cccc(F)c3)no2)nnn1CCOc1ccc(F)cc1,[M+H]+,276338,276340,398.14231,92,60.0,Cc1c(-c2nc(Cc3cc(F)ccc3)no2)nnn1CCOc1ccc(F)cc1,7 +pos,val,3230,POS-C021716,Cc1c(-c2nn3c(-c4cccc(F)c4)nnc3s2)cnn1-c1ccccc1,[M+H]+,238957,238959,377.09792,45,60.0,Cc1c(-c2nn3c(-c4cccc(F)c4)nnc3s2)cnn1-c1ccccc1,7 +pos,val,3231,POS-C021723,Cc1c(/C=N/NC(=O)C(C)Oc2ccccc2)c2ccccc2n1C,[M+H]+,284969,284971,336.17065,13,20.0,Cc1c(/C=N/NC(=O)C(C)Oc2ccccc2)c2ccccc2n1C,7 +pos,val,3232,POS-C021726,Cc1c(Br)c(C(=O)N/N=C/c2ccsc2)nn1C,[M+H]+,504102,504104,326.99097,150,20.0,Cc1c(Br)c(C(=O)N/N=C/c2cscc2)nn1C,9 +pos,val,3233,POS-C021731,Cc1c(Br)cc(F)cc1C(=O)N(CC(N)=O)CC(C)C,[M+H]+,454690,454692,345.06084,8,20.0,Cc1c(C(=O)N(CC(N)=O)CC(C)C)cc(F)cc1Br,4 +pos,val,3234,POS-C021748,Cc1c(C(=O)N2CC(c3nc(-c4ccncc4)no3)C2)cnn1-c1ccccc1,[M+H]+,305807,305809,387.1564,10,20.0,Cc1c(C(=O)N2CC(c3nc(-c4ccncc4)no3)C2)cnn1-c1ccccc1,4 +pos,val,3235,POS-C021778,Cc1c(C(=O)NC2(C)CCOCC2)cnn1-c1ccccc1Cl,[M+H]+,178444,178446,334.13168,150,20.0,Cc1c(C(=O)NC2(C)CCOCC2)cnn1-c1ccccc1Cl,4 +pos,val,3236,POS-C021783,Cc1c(C(=O)NC2CCCC2)sc2nc(-c3ccccc3)cn12,[M+H]+,214285,214287,326.13216,34,60.0,Cc1c(C(=O)NC2CCCC2)sc2nc(-c3ccccc3)cn12,5 +pos,val,3237,POS-C021796,Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1,[M+H]+,332263,332265,463.08537,14,20.0,Cc1c(-c2ccc(Cl)cc2)n(-c2c(Cl)cc(Cl)cc2)nc1C(=O)NN1CCCCC1,12 +pos,val,3238,POS-C021808,Cc1c(C(=O)Nc2ccc(F)cc2)sc2nc3n(c(=O)c12)CCC3,[M+H]+,521953,521955,344.08635,150,20.0,Cc1c(C(=O)Nc2ccc(F)cc2)sc2c1c(=O)n1CCCc1n2,4 +pos,val,3239,POS-C021819,Cc1c(C(=O)Nc2ccccc2)cnn1-c1cccnc1Cl,[M+H]+,118784,118786,313.08506,40,60.0,Cc1c(C(=O)Nc2ccccc2)cnn1-c1cccnc1Cl,7 +pos,val,3240,POS-C021841,Cc1c(C(=O)O)cnn1-c1ccccc1F,[M+H]+,505051,505053,221.07208,37,20.0,Cc1c(C(=O)O)cnn1-c1ccccc1F,7 +pos,val,3241,POS-C021851,Cc1c(C(=O)O)cnn1CC1CCOCC1,[M+H]+,17365,17367,225.12337,20,20.0,Cc1c(C(=O)O)cnn1CC1CCOCC1,7 +pos,val,3242,POS-C021854,Cc1c(C(=O)O)nnn1-c1ccc(F)c(Cl)c1,[M+H]+,6679,6681,256.02836,65,60.0,Cc1c(C(=O)O)nnn1-c1cc(Cl)c(F)cc1,7 +pos,val,3243,POS-C021864,Cc1c(C(=O)O)oc(=O)c2ccccc12,[M+H]+,20307,20309,205.04953,17,30.0,Cc1c(C(=O)O)oc(=O)c2ccccc12,4 +pos,val,3244,POS-C021865,Cc1c(C(=O)O)oc2ccc(S(=O)(=O)N3CCN(C)CC3)cc12,[M+H]+,99793,99795,339.10092,8,20.0,Cc1c(C(=O)O)oc2c1cc(S(=O)(=O)N1CCN(C)CC1)cc2,4 +pos,val,3245,POS-C021869,Cc1c(C(=O)O)sc2nccn12,[M+H]+,432848,432850,183.02227,23,45.0,Cc1c(C(=O)O)sc2nccn12,6 +pos,val,3246,POS-C021872,Cc1c(C(=O)Oc2cccc3ccccc23)cnn1-c1ccccc1,[M+H]+,303653,303655,329.12845,56,20.0,Cc1c(C(=O)Oc2cccc3ccccc23)cnn1-c1ccccc1,4 +pos,val,3247,POS-C021877,Cc1c(C(C)NC(=O)C2(O)CCOCC2)cnn1-c1ccc(F)cc1,[M+H]+,223974,223976,348.1718,20,20.0,Cc1c(C(C)NC(=O)C2(O)CCOCC2)cnn1-c1ccc(F)cc1,7 +pos,val,3248,POS-C021882,Cc1c(C(C)NCc2cnn(C)c2)nnn1-c1ccc(F)cc1,[M+H]+,137572,137574,315.1728,150,20.0,Cc1c(C(C)NCc2cn(C)nc2)nnn1-c1ccc(F)cc1,4 +pos,val,3249,POS-C021883,Cc1c(C(C)NS(=O)(=O)c2cnn(C)c2)cnn1C,[M+H]+,18155,18157,284.11757,17,30.0,Cc1c(C(C)NS(=O)(=O)c2cn(C)nc2)cnn1C,4 +pos,val,3250,POS-C021884,Cc1c(C(N)=O)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1,[M+H]+,156439,156441,380.01187,7,20.0,Cc1c(-c2ccc(Cl)cc2)n(-c2c(Cl)cc(Cl)cc2)nc1C(N)=O,4 +pos,val,3251,POS-C021887,Cc1c(C(O)c2ccccc2)c(OC(C)C)nn1-c1ncc(C2CC2)cn1,[M+H]+,318244,318246,365.1972,150,20.0,Cc1c(C(O)c2ccccc2)c(OC(C)C)nn1-c1ncc(C2CC2)cn1,7 +pos,val,3252,POS-C021896,Cc1c(C)c2ccc(OC(C)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)cc2oc1=O,[M+H]+,375828,375830,449.17071,144,20.0,Cc1c(C)c2c(cc(OC(C)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)cc2)oc1=O,4 +pos,val,3253,POS-C021899,Cc1c(C)c2ccc(OCC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)c(C)c2oc1=O,[M+H]+,375805,375807,449.17071,133,20.0,Cc1c(C)c2c(oc1=O)c(C)c(OCC(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)O)cc2,4 +pos,val,3254,POS-C021910,Cc1c(C)n2c3c(=O)n(CC(=O)c4ccccc4)c(=O)n(C)c3nc2n1C(C)c1ccccc1,[M+H]+,384754,384756,456.20302,68,60.0,Cc1c(C)n2c3c(nc2n1C(C)c1ccccc1)n(C)c(=O)n(CC(=O)c1ccccc1)c3=O,4 +pos,val,3255,POS-C021912,Cc1c(C)n2c3c(cc(NC(=O)c4ccccc4)cc13)CCC2,[M+H]+,282167,282169,305.16484,114,20.0,Cc1c(C)n2c3c(cc(NC(=O)c4ccccc4)cc13)CCC2,4 +pos,val,3256,POS-C021916,Cc1c(C2CCN(C(=O)C(C)Oc3ccccc3)CC2)noc1N,[M+H]+,228533,228535,330.18122,63,60.0,Cc1c(C2CCN(C(=O)C(C)Oc3ccccc3)CC2)noc1N,4 +pos,val,3257,POS-C021917,Cc1c(C2CCN(C(=O)NCCc3ccccc3)CC2)noc1N,[M+H]+,476674,476676,329.1972,11,20.0,Cc1c(C2CCN(C(=O)NCCc3ccccc3)CC2)noc1N,7 +pos,val,3258,POS-C021924,Cc1c(CC(=O)NCCc2nc(-c3ccccc3)no2)c(=O)oc2cc(O)ccc12,[M+H]+,330669,330671,406.13975,4,15.0,Cc1c(CC(=O)NCCc2nc(-c3ccccc3)no2)c(=O)oc2c1ccc(O)c2,7 +pos,val,3259,POS-C021930,Cc1c(CC(=O)N[C@H](Cc2ccccc2)C(=O)O)c(=O)oc2cc(O)ccc12,[M+H]+,486149,486151,382.12851,19,20.0,Cc1c(CC(=O)N[C@H](Cc2ccccc2)C(=O)O)c(=O)oc2c1ccc(O)c2,4 +pos,val,3260,POS-C021935,Cc1c(CC(=O)O)nnn1-c1ccccc1,[M+H]+,11719,11721,218.0924,12,20.0,Cc1c(CC(=O)O)nnn1-c1ccccc1,7 +pos,val,3261,POS-C021937,Cc1c(CCC(=O)N(C)CC(=O)N2CCN(C)CC2)c(=O)oc2cc3occ(C(C)(C)C)c3cc12,[M+H]+,395610,395612,482.26495,11,60.0,Cc1c(CCC(=O)N(C)CC(=O)N2CCN(C)CC2)c(=O)oc2cc3c(cc12)c(C(C)(C)C)co3,4 +pos,val,3262,POS-C021942,Cc1c(CCC(=O)NCC2CCCO2)c(=O)n2nc(-c3ccccc3)nc2n1C,[M+H]+,320637,320639,396.20302,57,20.0,Cc1c(CCC(=O)NCC2CCCO2)c(=O)n2nc(-c3ccccc3)nc2n1C,4 +pos,val,3263,POS-C021955,Cc1c(CN2CCN(S(C)(=O)=O)CC2)sc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc12,[M+H]+,324700,324702,505.17985,44,60.0,Cc1c(CN2CCN(S(C)(=O)=O)CC2)sc2c1nc(-c1cnc(N)nc1)nc2N1CCOCC1,5 +pos,val,3264,POS-C021970,Cc1c(Cc2ccccc2)c(=O)oc2cc(OCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)ccc12,[M+H]+,552885,552887,472.17546,122,20.0,Cc1c(Cc2ccccc2)c(=O)oc2c1ccc(OCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)c2,7 +pos,val,3265,POS-C021976,Cc1c(Cl)c(C(=O)Nc2ccc(C(F)(F)F)cc2)nn1C,[M+H]+,451102,451104,318.06155,5,60.0,Cc1c(Cl)c(C(=O)Nc2ccc(C(F)(F)F)cc2)nn1C,4 +pos,val,3266,POS-C021980,Cc1c(Cl)c(OCC(=O)N2CCN(C)CC2)nc2sc(C(=O)NC3CC3)c(N)c12,[M+H]+,480585,480587,438.13611,15,15.0,Cc1c2c(N)c(C(=O)NC3CC3)sc2nc(OCC(=O)N2CCN(C)CC2)c1Cl,7 +pos,val,3267,POS-C021990,Cc1c(Cl)cccc1NC(=O)C12CCC(C)(C(=O)C1)C2(C)C,[M+H]+,223569,223571,320.14118,16,20.0,Cc1c(Cl)cccc1NC(=O)C12CCC(C)(C(=O)C1)C2(C)C,4 +pos,val,3268,POS-C021992,Cc1c(Cl)cccc1NC(=O)Cc1cc(-c2ccc(F)cc2)on1,[M+H]+,199707,199709,345.08006,49,20.0,Cc1c(Cl)cccc1NC(=O)Cc1cc(-c2ccc(F)cc2)on1,4 +pos,val,3269,POS-C022007,Cc1c(F)c(Nc2ccc(-c3cn(C)cn3)cn2)cc2c1ncn2CC1CC1,[M+H]+,541807,541809,377.18845,8,20.0,Cc1c2ncn(CC3CC3)c2cc(Nc2ncc(-c3cn(C)cn3)cc2)c1F,35 +pos,val,3270,POS-C022008,Cc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc(C(=O)NCC(C)(C)C)cn1,[M+H]+,340630,340632,384.20818,4,20.0,Cc1c(-c2ncc(C(=O)NCC(C)(C)C)cc2)cc(C(=O)NC2CC2)cc1F,7 +pos,val,3271,POS-C022024,Cc1c(NC(=O)C(C)(C)c2ccccc2)c(=O)n(-c2ccccc2)n1C,[M+H]+,487522,487524,350.1863,5,20.0,Cc1c(NC(=O)C(C)(C)c2ccccc2)c(=O)n(-c2ccccc2)n1C,7 +pos,val,3272,POS-C022026,Cc1c(NC(=O)C2CC2)cccc1NC(=O)C1CCCCC1C(=O)O,[M+H]+,264406,264408,345.18088,54,60.0,Cc1c(NC(=O)C2CC2)cccc1NC(=O)C1CCCCC1C(=O)O,4 +pos,val,3273,POS-C022040,Cc1c(NC(=O)N2CCC(c3ccnn3C)CC2)cnn1CC(C)C,[M+H]+,237095,237097,345.23974,41,20.0,Cc1c(NC(=O)N2CCC(c3ccnn3C)CC2)cnn1CC(C)C,7 +pos,val,3274,POS-C022044,Cc1c(NC(=O)OC[C@@H]2COCCN2)cn2ncnc(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c12,[M+H]+,392005,392007,531.22629,95,60.0,Cc1c2c(Nc3cc4c(cc3)n(Cc3cc(F)ccc3)nc4)ncnn2cc1NC(=O)OC[C@@H]1COCCN1,7 +pos,val,3275,POS-C022049,Cc1c(NC(=O)c2cc(C(F)(F)F)[nH]n2)cccc1C(=O)N1CCOCC1,[M+H]+,166645,166647,383.13255,80,60.0,Cc1c(C(=O)N2CCOCC2)cccc1NC(=O)c1n[nH]c(C(F)(F)F)c1,7 +pos,val,3276,POS-C022067,Cc1c(NC(C)C)cccc1C(=O)O,[M+H]+,16848,16850,194.11755,34,60.0,Cc1c(C(=O)O)cccc1NC(C)C,7 +pos,val,3277,POS-C022077,Cc1c(O)c2c(=O)n(C3CC3)c(=O)n(-c3ccc(I)cc3F)c2n(C)c1=O,[M+H]+,201780,201782,484.01641,74,60.0,Cc1c(O)c2c(n(C)c1=O)n(-c1c(F)cc(I)cc1)c(=O)n(C1CC1)c2=O,12 +pos,val,3278,POS-C022078,Cc1c(O)c2c(oc1=O)C(C)(O)C(C)OC2,[M+H]+,504635,504637,227.0914,19,60.0,Cc1c(O)c2c(oc1=O)C(C)(O)C(C)OC2,4 +pos,val,3279,POS-C022085,Cc1c(OCC(=O)N2CCN(c3ccccc3)CC2)c(=O)ccn1C,[M+H]+,262204,262206,342.18122,23,20.0,Cc1c(OCC(=O)N2CCN(c3ccccc3)CC2)c(=O)ccn1C,4 +pos,val,3280,POS-C022091,Cc1c(OCC(=O)N[C@@H](Cc2ccccc2)C(=O)NCCC(=O)O)ccc2c3c(c(=O)oc12)CCC3,[M+H]+,392454,392456,493.19693,81,20.0,Cc1c2oc(=O)c3c(CCC3)c2ccc1OCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCC(=O)O,4 +pos,val,3281,POS-C022095,Cc1c(S(=O)(=O)N2CCCC(O)(C(F)(F)F)CC2)cnn1C,[M+H]+,450631,450633,342.10937,19,20.0,Cc1c(S(=O)(=O)N2CCCC(O)(C(F)(F)F)CC2)cnn1C,4 +pos,val,3282,POS-C022097,Cc1c(S(=O)(=O)N2CCOCC2)cc(C(=O)N2CCCC2)n1C,[M+H]+,112744,112746,342.1482,55,20.0,Cc1c(S(=O)(=O)N2CCOCC2)cc(C(=O)N2CCCC2)n1C,7 +pos,val,3283,POS-C022102,Cc1c(Sc2nc3ccccc3s2)c(=O)[nH]c2cc3c(cc12)OCO3,[M+H]+,198418,198420,369.03621,18,20.0,Cc1c(Sc2nc3ccccc3s2)c(=O)[nH]c2cc3c(cc12)OCO3,4 +pos,val,3284,POS-C022106,Cc1c([C@H]2OCC[C@@H]2NC(=O)N[C@H](C)c2cccc(O)c2)cnn1C,[M+H]+,231700,231702,345.19212,22,15.0,Cc1c([C@H]2OCC[C@@H]2NC(=O)N[C@H](C)c2cc(O)ccc2)cnn1C,4 +pos,val,3285,POS-C022114,Cc1c[nH]c(=O)c(CNC(=O)NC2CCN(CC(F)(F)F)C2)c1,[M+H]+,454939,454941,333.15329,12,20.0,Cc1c[nH]c(=O)c(CNC(=O)NC2CCN(CC(F)(F)F)C2)c1,7 +pos,val,3286,POS-C022138,Cc1cc(-c2ccc3c(c2)CC[C@H]3N2CC3(CCN(C(=O)Cc4cn5cc(C)sc5n4)CC3)C2)ncn1,[M+H]+,402890,402892,513.24311,79,20.0,Cc1cc(-c2cc3c(cc2)[C@H](N2CC4(CCN(C(=O)Cc5cn6cc(C)sc6n5)CC4)C2)CC3)ncn1,4 +pos,val,3287,POS-C022152,Cc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1CN,[M+H]+,136062,136064,295.16657,100,20.0,Cc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1CN,4 +pos,val,3288,POS-C022153,Cc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1CNC(=O)N1CC(OC(C)C)C1,[M+H]+,493135,493137,436.24555,9,20.0,Cc1c(CNC(=O)N2CC(OC(C)C)C2)ccc(-c2nc(Nc3cn(C)nc3)ncc2)c1,7 +pos,val,3289,POS-C022154,Cc1cc(-c2ccncc2)c(C#N)c(SCC(=O)n2nc(C)cc2C)n1,[M+H]+,478296,478298,364.12266,19,20.0,Cc1cc(-c2ccncc2)c(C#N)c(SCC(=O)n2nc(C)cc2C)n1,4 +pos,val,3290,POS-C022159,Cc1cc(-c2nc(-c3ccc(F)cc3)no2)c(C)n1CC(=O)N1CCCC(C)C1,[M+H]+,339209,339211,397.20343,57,60.0,Cc1cc(-c2nc(-c3ccc(F)cc3)no2)c(C)n1CC(=O)N1CCCC(C)C1,4 +pos,val,3291,POS-C022160,Cc1cc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1ccnc(N2CCN(C3CC3)CC2)c1,[M+H]+,495683,495685,526.21728,150,20.0,Cc1cc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1cc(N2CCN(C3CC3)CC2)ncc1,7 +pos,val,3292,POS-C022162,Cc1cc(-c2nc(C(=O)O)co2)ccn1,[M+H]+,8433,8435,205.06077,8,20.0,Cc1nccc(-c2nc(C(=O)O)co2)c1,7 +pos,val,3293,POS-C022173,Cc1cc(-c2nn3c(-c4cc(CC(C)C)[nH]n4)nnc3s2)no1,[M+H]+,64714,64716,330.11316,50,45.0,Cc1cc(-c2nn3c(-c4cc(CC(C)C)[nH]n4)nnc3s2)no1,7 +pos,val,3294,POS-C022175,Cc1cc(-c2nn3c(-c4oc5ccccc5c4C)nnc3s2)no1,[M+H]+,116709,116711,338.07062,7,20.0,Cc1cc(-c2nn3c(-c4oc5ccccc5c4C)nnc3s2)no1,6 +pos,val,3295,POS-C022190,Cc1cc(-c2noc(C(C)N3CCOC(C)C3)n2)ccc1F,[M+H]+,141876,141878,306.16123,150,20.0,Cc1c(F)ccc(-c2noc(C(C)N3CCOC(C)C3)n2)c1,8 +pos,val,3296,POS-C022192,Cc1cc(-c2noc(C(C)Nc3cnn(C(C)(C)C)c3)n2)ccc1F,[M+H]+,224115,224117,344.18811,15,20.0,Cc1c(F)ccc(-c2noc(C(C)Nc3cn(C(C)(C)C)nc3)n2)c1,7 +pos,val,3297,POS-C022194,Cc1cc(-c2oc(C)cc2C(=O)O)no1,[M+H]+,9994,9996,208.06043,9,15.0,Cc1cc(-c2c(C(=O)O)cc(C)o2)no1,7 +pos,val,3298,POS-C022198,Cc1cc(-n2cccn2)nc(N2CCN(C(C)(C)C(N)=O)CC2)n1,[M+H]+,151836,151838,330.20368,36,20.0,Cc1cc(-n2cccn2)nc(N2CCN(C(C)(C)C(N)=O)CC2)n1,7 +pos,val,3299,POS-C022201,Cc1cc(-n2cncn2)ccc1C(=O)O,[M+H]+,9408,9410,204.07675,26,20.0,Cc1c(C(=O)O)ccc(-n2cncn2)c1,6 +pos,val,3300,POS-C022204,Cc1cc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)C2c2ccncc2)ccc1OCc1ccccc1,[M+H]+,408856,408858,528.2493,32,45.0,Cc1c(OCc2ccccc2)ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)C2c2ccncc2)c1,4 +pos,val,3301,POS-C022240,Cc1cc(=O)c2c(CC(=O)CC(O)CC(=O)O)cccc2o1,[M+H]+,129148,129150,305.10196,14,15.0,Cc1cc(=O)c2c(CC(=O)CC(O)CC(=O)O)cccc2o1,7 +pos,val,3302,POS-C022250,Cc1cc(=O)n(-c2ccccc2)c(C)c1C(=O)O,[M+H]+,453750,453752,244.09682,60,60.0,Cc1cc(=O)n(-c2ccccc2)c(C)c1C(=O)O,7 +pos,val,3303,POS-C022259,Cc1cc(=O)n(CC(=O)NCCOc2ccc(F)cc2)cn1,[M+H]+,92942,92944,306.12485,50,20.0,Cc1cc(=O)n(CC(=O)NCCOc2ccc(F)cc2)cn1,7 +pos,val,3304,POS-C022263,Cc1cc(=O)n(CC(=O)NCc2nc(N(C)C)nc(N(C)C)n2)cn1,[M+H]+,460301,460303,347.19385,47,45.0,Cc1cc(=O)n(CC(=O)NCc2nc(N(C)C)nc(N(C)C)n2)cn1,7 +pos,val,3305,POS-C022266,Cc1cc(=O)n(CCC(=O)O)c2nn(C)c(C)c12,[M+H]+,27750,27752,250.11862,16,30.0,Cc1cc(=O)n(CCC(=O)O)c2nn(C)c(C)c12,7 +pos,val,3306,POS-C022267,Cc1cc(=O)n(CCC(=O)O)c2nn(C)cc12,[M+H]+,14489,14491,236.10297,39,60.0,Cc1cc(=O)n(CCC(=O)O)c2nn(C)cc12,7 +pos,val,3307,POS-C022269,Cc1cc(=O)n(Cc2cccc(C(F)(F)F)c2)c2ccccc12,[M+H]+,200067,200069,318.11003,3,30.0,Cc1cc(=O)n(Cc2cccc(C(F)(F)F)c2)c2ccccc12,7 +pos,val,3308,POS-C022276,Cc1cc(=O)nc(-n2nc(-c3ccco3)cc2NC(=O)C(C)(C)C)[nH]1,[M+H]+,468725,468727,342.15607,9,30.0,Cc1cc(=O)nc(-n2nc(-c3ccco3)cc2NC(=O)C(C)(C)C)[nH]1,7 +pos,val,3309,POS-C022277,Cc1cc(=O)nc(-n2ncc(C(=O)NC3CCCC3)c2C)[nH]1,[M+H]+,103971,103973,302.16115,99,20.0,Cc1cc(=O)nc(-n2ncc(C(=O)NC3CCCC3)c2C)[nH]1,7 +pos,val,3310,POS-C022278,Cc1cc(=O)nc(N2CCC(C(N)=O)(N3CCCCC3)CC2)[nH]1,[M+H]+,153808,153810,320.2081,36,60.0,Cc1cc(=O)nc(N2CCC(C(N)=O)(N3CCCCC3)CC2)[nH]1,4 +pos,val,3311,POS-C022285,Cc1cc(=O)nc(SCCOc2ccc(C(C)(C)C)cc2)[nH]1,[M+H]+,186614,186616,319.14747,16,60.0,Cc1cc(=O)nc(SCCOc2ccc(C(C)(C)C)cc2)[nH]1,7 +pos,val,3312,POS-C022286,Cc1cc(=O)oc(C)c1C(=O)Nc1ccccc1C(=O)N1CCCC1,[M+H]+,253150,253152,341.14958,23,20.0,Cc1cc(=O)oc(C)c1C(=O)Nc1ccccc1C(=O)N1CCCC1,4 +pos,val,3313,POS-C022291,Cc1cc(=O)oc2c3c(cc(OCC(=O)N[C@H](Cc4ccccc4)C(=O)O)c12)OC(C)(C)CC3,[M+H]+,386095,386097,466.18603,24,60.0,Cc1cc(=O)oc2c3CCC(C)(C)Oc3cc(OCC(=O)N[C@H](Cc3ccccc3)C(=O)O)c12,7 +pos,val,3314,POS-C022297,Cc1cc(=O)oc2cc(NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)ccc12,[M+H]+,404404,404406,602.32967,3,20.0,Cc1cc(=O)oc2c1ccc(NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)c2,6 +pos,val,3315,POS-C022300,Cc1cc(=O)oc2cc(OC(C)C(=O)NC(Cc3c[nH]c4ccc(O)cc34)C(=O)O)ccc12,[M+H]+,493589,493591,451.14998,50,30.0,Cc1cc(=O)oc2c1ccc(OC(C)C(=O)NC(Cc1c[nH]c3c1cc(O)cc3)C(=O)O)c2,4 +pos,val,3316,POS-C022310,Cc1cc(Br)c(S(=O)(=O)Nc2ccncc2)cc1C,[M+H]+,39133,39135,340.99539,36,20.0,Cc1cc(Br)c(S(=O)(=O)Nc2ccncc2)cc1C,7 +pos,val,3317,POS-C022315,Cc1cc(Br)ccc1NC(=O)C1CCN(C(=O)c2cccn2-c2cccnc2)CC1,[M+H]+,351794,351796,467.10771,57,20.0,Cc1c(NC(=O)C2CCN(C(=O)c3cccn3-c3cnccc3)CC2)ccc(Br)c1,4 +pos,val,3318,POS-C022319,Cc1cc(Br)ccc1OCCSc1ncccn1,[M+H]+,39190,39192,325.00047,6,30.0,Cc1cc(Br)ccc1OCCSc1ncccn1,4 +pos,val,3319,POS-C022325,Cc1cc(C(=O)CN2CCCC2)c(C)n1-c1ccc(F)cc1,[M+H]+,220522,220524,301.17107,53,20.0,Cc1cc(C(=O)CN2CCCC2)c(C)n1-c1ccc(F)cc1,7 +pos,val,3320,POS-C022327,Cc1cc(C(=O)N(C)C(C)CO)c2ccccc2n1,[M+H]+,99083,99085,259.1441,150,20.0,Cc1nc2ccccc2c(C(=O)N(C)C(C)CO)c1,7 +pos,val,3321,POS-C022328,Cc1cc(C(=O)N(C)C2CN(c3nccnc3C#N)C2)nn1C,[M+H]+,513782,513784,312.15673,70,20.0,Cc1cc(C(=O)N(C)C2CN(c3nccnc3C#N)C2)nn1C,7 +pos,val,3322,POS-C022336,Cc1cc(C(=O)N(Cc2cc(C3CC3)n(C)n2)Cc2ccco2)no1,[M+H]+,219170,219172,341.16082,58,60.0,Cc1cc(C(=O)N(Cc2cc(C3CC3)n(C)n2)Cc2ccco2)no1,12 +pos,val,3323,POS-C022345,Cc1cc(C(=O)N2CC(n3cc(-c4ccccc4)nn3)C2)c(C)o1,[M+H]+,473260,473262,323.15025,16,30.0,Cc1cc(C(=O)N2CC(n3cc(-c4ccccc4)nn3)C2)c(C)o1,4 +pos,val,3324,POS-C022350,Cc1cc(C(=O)N2CCC(F)(c3cccc(C(F)(F)F)c3)C2)nc2[nH]c(=O)[nH]c(=O)c12,[M+H]+,275301,275303,437.12313,5,20.0,Cc1c2c(=O)[nH]c(=O)[nH]c2nc(C(=O)N2CCC(F)(c3cc(C(F)(F)F)ccc3)C2)c1,4 +pos,val,3325,POS-C022367,Cc1cc(C(=O)N2CCCC(c3nc4ccccc4o3)C2)nc(C2CC2)n1,[M+H]+,313730,313732,363.18155,7,60.0,Cc1cc(C(=O)N2CCCC(c3nc4ccccc4o3)C2)nc(C2CC2)n1,7 +pos,val,3326,POS-C022375,Cc1cc(C(=O)N2CCCN(c3ccc(Cl)c(Cl)c3)CC2)n[nH]1,[M+H]+,133174,133176,353.09304,39,60.0,Cc1cc(C(=O)N2CCCN(c3cc(Cl)c(Cl)cc3)CC2)n[nH]1,7 +pos,val,3327,POS-C022378,Cc1cc(C(=O)N2CCN(C(=O)c3ncccc3O)CC2)c(C)o1,[M+H]+,176286,176288,330.14483,10,20.0,Cc1cc(C(=O)N2CCN(C(=O)c3c(O)cccn3)CC2)c(C)o1,6 +pos,val,3328,POS-C022383,Cc1cc(C(=O)N2CCN(CC(O)c3ccco3)CC2)no1,[M+H]+,103378,103380,306.14483,150,20.0,Cc1cc(C(=O)N2CCN(CC(O)c3ccco3)CC2)no1,4 +pos,val,3329,POS-C022391,Cc1cc(C(=O)N2CCN(c3ncccn3)CC2)nc(C2CC2)n1,[M+H]+,525171,525173,325.17713,112,20.0,Cc1cc(C(=O)N2CCN(c3ncccn3)CC2)nc(C2CC2)n1,4 +pos,val,3330,POS-C022395,Cc1cc(C(=O)N2CCOCC2)ccc1NC(=O)N1CCC(C2CC2)C1,[M+H]+,297950,297952,358.21252,26,30.0,Cc1c(NC(=O)N2CCC(C3CC3)C2)ccc(C(=O)N2CCOCC2)c1,7 +pos,val,3331,POS-C022399,Cc1cc(C(=O)N2CCOc3ccccc3C2C(=O)O)ncn1,[M+H]+,124358,124360,314.11353,53,20.0,Cc1cc(C(=O)N2CCOc3ccccc3C2C(=O)O)ncn1,4 +pos,val,3332,POS-C022405,Cc1cc(C(=O)N2CCc3cc(F)ccc32)ncn1,[M+H]+,508998,509000,258.10372,27,20.0,Cc1cc(C(=O)N2CCc3c2ccc(F)c3)ncn1,7 +pos,val,3333,POS-C022409,Cc1cc(C(=O)N2N=C(C(F)F)CC2(O)C(F)F)nn1C,[M+H]+,12788,12790,309.09691,16,20.0,Cc1cc(C(=O)N2N=C(C(F)F)CC2(O)C(F)F)nn1C,4 +pos,val,3334,POS-C022415,Cc1cc(C(=O)NC(C)C2CCCO2)cc(C)c1OCC(=O)O,[M+H]+,470765,470767,322.1649,17,30.0,Cc1cc(C(=O)NC(C)C2CCCO2)cc(C)c1OCC(=O)O,4 +pos,val,3335,POS-C022418,Cc1cc(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)n[nH]1,[M+H]+,128191,128193,313.12952,49,60.0,Cc1cc(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)n[nH]1,4 +pos,val,3336,POS-C022421,Cc1cc(C(=O)NC2(C)CCCc3ccccc32)no1,[M+H]+,134492,134494,271.1441,12,15.0,Cc1cc(C(=O)NC2(C)CCCc3ccccc32)no1,4 +pos,val,3337,POS-C022425,Cc1cc(C(=O)NC2CC(n3cncn3)C2)ccc1F,[M+H]+,63808,63810,275.13027,26,20.0,Cc1c(F)ccc(C(=O)NC2CC(n3cncn3)C2)c1,4 +pos,val,3338,POS-C022431,Cc1cc(C(=O)NC2CCCCNC2=O)nn1-c1ccccc1Cl,[M+H]+,174202,174204,347.12693,35,60.0,Cc1cc(C(=O)NC2CCCCNC2=O)nn1-c1ccccc1Cl,7 +pos,val,3339,POS-C022443,Cc1cc(C(=O)NCC(c2ccco2)N2CCOCC2)no1,[M+H]+,103353,103355,306.14483,92,60.0,Cc1cc(C(=O)NCC(c2ccco2)N2CCOCC2)no1,7 +pos,val,3340,POS-C022444,Cc1cc(C(=O)NCC(c2ccsc2)c2ccco2)c(C)o1,[M+H]+,169539,169541,316.10019,47,20.0,Cc1cc(C(=O)NCC(c2ccsc2)c2ccco2)c(C)o1,4 +pos,val,3341,POS-C022449,Cc1cc(C(=O)NCC2CCN(CC(F)(F)F)C2)n[nH]1,[M+H]+,30213,30215,291.14272,24,20.0,Cc1cc(C(=O)NCC2CCN(CC(F)(F)F)C2)n[nH]1,7 +pos,val,3342,POS-C022476,Cc1cc(C(=O)NCc2ccccc2Cl)n(C2CCOCC2)n1,[M+H]+,178454,178456,334.13168,25,60.0,Cc1nn(C2CCOCC2)c(C(=O)NCc2ccccc2Cl)c1,7 +pos,val,3343,POS-C022482,Cc1cc(C(=O)NNC(=S)NC(=O)c2ccccc2I)n[nH]1,[M+H]+,38423,38425,429.98292,40,20.0,Cc1cc(C(=O)NNC(=S)NC(=O)c2ccccc2I)n[nH]1,4 +pos,val,3344,POS-C022494,Cc1cc(C(=O)Nc2ccc(-n3nc(C)cc3C)c(F)c2)ncn1,[M+H]+,164346,164348,326.14116,6,20.0,Cc1cc(C(=O)Nc2cc(F)c(-n3nc(C)cc3C)cc2)ncn1,7 +pos,val,3345,POS-C022496,Cc1cc(C(=O)Nc2ccc(C(N)=O)c(N3CCCCC3)c2)n(C)n1,[M+H]+,229277,229279,342.19245,11,20.0,Cc1nn(C)c(C(=O)Nc2cc(N3CCCCC3)c(C(N)=O)cc2)c1,7 +pos,val,3346,POS-C022499,Cc1cc(C(=O)Nc2ccc(OC(F)F)c(F)c2)nn1-c1ccccc1,[M+H]+,200036,200038,362.11109,35,60.0,Cc1cc(C(=O)Nc2cc(F)c(OC(F)F)cc2)nn1-c1ccccc1,7 +pos,val,3347,POS-C022546,Cc1cc(C(=O)O)c2c(C(C)C)noc2n1,[M+H]+,13419,13421,221.09207,34,60.0,Cc1cc(C(=O)O)c2c(C(C)C)noc2n1,4 +pos,val,3348,POS-C022552,Cc1cc(C(=O)O)c2cnn(C)c2n1,[M+H]+,446315,446317,192.07675,50,20.0,Cc1cc(C(=O)O)c2cnn(C)c2n1,7 +pos,val,3349,POS-C022559,Cc1cc(C(=O)O)ccc1N1CCNC1=O,[M+H]+,13382,13384,221.09207,35,20.0,Cc1c(N2CCNC2=O)ccc(C(=O)O)c1,7 +pos,val,3350,POS-C022569,Cc1cc(C(=O)O)nc2ccccc12,[M+H]+,448803,448805,188.07061,35,60.0,Cc1cc(C(=O)O)nc2ccccc12,7 +pos,val,3351,POS-C022575,Cc1cc(C(=O)O)nn1-c1cccc(F)c1,[M+H]+,505000,505002,221.07208,96,20.0,Cc1cc(C(=O)O)nn1-c1cc(F)ccc1,5 +pos,val,3352,POS-C022576,Cc1cc(C(=O)O)nn1-c1ccccc1,[M+H]+,503727,503729,203.0815,58,20.0,Cc1cc(C(=O)O)nn1-c1ccccc1,5 +pos,val,3353,POS-C022606,Cc1cc(C(F)(F)F)nc2sc(C(=O)c3ccccc3)c(N)c12,[M+H]+,116506,116508,337.06169,20,45.0,Cc1cc(C(F)(F)F)nc2sc(C(=O)c3ccccc3)c(N)c12,8 +pos,val,3354,POS-C022624,Cc1cc(C(F)F)nn1CC(=O)O,[M+H]+,433687,433689,191.06266,83,20.0,Cc1cc(C(F)F)nn1CC(=O)O,4 +pos,val,3355,POS-C022631,Cc1cc(C)c(-c2c(O)c3cnn(-c4ccccc4)c3[nH]c2=O)c(C)c1,[M+H]+,307104,307106,346.155,86,20.0,Cc1cc(C)c(-c2c(O)c3cnn(-c4ccccc4)c3[nH]c2=O)c(C)c1,5 +pos,val,3356,POS-C022636,Cc1cc(C)c(-c2noc(C)n2)c(NC(=O)C2CCCCC2)n1,[M+H]+,188124,188126,315.18155,12,20.0,Cc1cc(C)c(-c2noc(C)n2)c(NC(=O)C2CCCCC2)n1,15 +pos,val,3357,POS-C022642,Cc1cc(C)c(C#N)c(N2CC(Cn3cc(Br)cn3)C2)n1,[M+H]+,91833,91835,346.06618,9,20.0,Cc1cc(C)c(C#N)c(N2CC(Cn3cc(Br)cn3)C2)n1,7 +pos,val,3358,POS-C022644,Cc1cc(C)c(C#N)c(N2CCC(C(=O)NC(C)(C)C)C2)n1,[M+H]+,193243,193245,301.20229,6,20.0,Cc1cc(C)c(C#N)c(N2CCC(C(=O)NC(C)(C)C)C2)n1,7 +pos,val,3359,POS-C022648,Cc1cc(C)c(C#N)c(SCCC(=O)NCCc2ccccc2)n1,[M+H]+,256762,256764,340.14781,25,60.0,Cc1cc(C)c(C#N)c(SCCC(=O)NCCc2ccccc2)n1,7 +pos,val,3360,POS-C022650,Cc1cc(C)c(C(=O)CSc2nnc(-c3ccc(Cl)cc3Cl)n2N)c(C)c1,[M+H]+,244682,244684,421.06511,69,20.0,Cc1cc(C)c(C(=O)CSc2nnc(-c3c(Cl)cc(Cl)cc3)n2N)c(C)c1,7 +pos,val,3361,POS-C022653,Cc1cc(C)c(C(=O)N2CC(S(=O)(=O)Cc3ccco3)C2)c(C)c1,[M+H]+,223103,223105,348.1264,6,30.0,Cc1cc(C)c(C(=O)N2CC(S(=O)(=O)Cc3ccco3)C2)c(C)c1,7 +pos,val,3362,POS-C022664,Cc1cc(C)c(C(=O)NCC2CCN(Cc3ccco3)CC2)c(C)c1,[M+H]+,488587,488589,341.22235,18,20.0,Cc1cc(C)c(C(=O)NCC2CCN(Cc3ccco3)CC2)c(C)c1,7 +pos,val,3363,POS-C022670,Cc1cc(C)c(C(=O)NCc2nccnc2-c2cccnc2)c(C)c1,[M+H]+,282964,282966,333.17099,23,20.0,Cc1cc(C)c(C(=O)NCc2nccnc2-c2cccnc2)c(C)c1,7 +pos,val,3364,POS-C022674,Cc1cc(C)c(C)c(S(=O)(=O)N(C)C2CN(c3nccnc3C#N)C2)c1C,[M+H]+,262947,262949,386.16452,66,20.0,Cc1cc(C)c(C)c(S(=O)(=O)N(C)C2CN(c3nccnc3C#N)C2)c1C,4 +pos,val,3365,POS-C022680,Cc1cc(C)c(C)c(S(=O)(=O)NC(Cc2ccccc2)C(=O)O)c1C,[M+H]+,263529,263531,362.14205,8,15.0,Cc1cc(C)c(C)c(S(=O)(=O)NC(Cc2ccccc2)C(=O)O)c1C,4 +pos,val,3366,POS-C022685,Cc1cc(C)c(C)c(S(=O)(=O)NCCN(CCO)S(=O)(=O)c2c(C)c(C)cc(C)c2C)c1C,[M+H]+,372460,372462,497.21384,48,20.0,Cc1cc(C)c(C)c(S(=O)(=O)NCCN(CCO)S(=O)(=O)c2c(C)c(C)cc(C)c2C)c1C,7 +pos,val,3367,POS-C022692,Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccn3nccc3c2)c1C,[M+H]+,524178,524180,330.12707,17,60.0,Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccn3nccc3c2)c1C,7 +pos,val,3368,POS-C022699,Cc1cc(C)c(CNC(=O)N2CCN(C(C(N)=O)c3ccccc3)CC2)c(C)c1,[M+H]+,359260,359262,395.24415,131,20.0,Cc1cc(C)c(CNC(=O)N2CCN(C(C(N)=O)c3ccccc3)CC2)c(C)c1,6 +pos,val,3369,POS-C022703,Cc1cc(C)c(CNC(=O)c2cc(Cl)c3c(c2C)O[C@@](C)(C2CCC(N(C)C)CC2)O3)c(=O)[nH]1,[M+H]+,388656,388658,488.23106,44,60.0,Cc1cc(C)c(CNC(=O)c2cc(Cl)c3O[C@](C)(C4CCC(N(C)C)CC4)Oc3c2C)c(=O)[nH]1,20 +pos,val,3370,POS-C022734,Cc1cc(C)c(NC(=O)c2cc3ccccc3nc2N)c(C)c1,[M+H]+,479229,479231,306.16009,12,20.0,Cc1cc(C)c(NC(=O)c2cc3ccccc3nc2N)c(C)c1,7 +pos,val,3371,POS-C022741,Cc1cc(C)c(OCC(=O)NCc2cccnc2)c(Br)c1,[M+H]+,129296,129298,349.05462,29,60.0,Cc1cc(C)c(OCC(=O)NCc2cccnc2)c(Br)c1,7 +pos,val,3372,POS-C022751,Cc1cc(C)c(S(=O)(=O)N2CCN=C2c2ccccc2)c(C)c1,[M+H]+,217251,217253,329.13182,22,20.0,Cc1cc(C)c(S(=O)(=O)N2CCN=C2c2ccccc2)c(C)c1,4 +pos,val,3373,POS-C022759,Cc1cc(C)c(S(=O)(=O)Nc2ccc3c(c2)N(C(=O)C(C)C)CCC3)cc1C,[M+H]+,343105,343107,401.18934,29,60.0,Cc1cc(C)c(S(=O)(=O)Nc2ccc3c(c2)N(C(=O)C(C)C)CCC3)cc1C,7 +pos,val,3374,POS-C022764,Cc1cc(C)c(S(=O)(=O)n2cc(C)cc2C)c(C)c1,[M+H]+,104527,104529,278.12093,28,20.0,Cc1cc(C)c(S(=O)(=O)n2cc(C)cc2C)c(C)c1,4 +pos,val,3375,POS-C022770,Cc1cc(C)c2c(C3CC3)nn(CC(=O)O)c2n1,[M+H]+,43421,43423,246.1237,150,20.0,Cc1cc(C)c2c(C3CC3)nn(CC(=O)O)c2n1,7 +pos,val,3376,POS-C022771,Cc1cc(C)c2c(CN3CCN(c4ccccn4)CC3)cc(=O)oc2c1,[M+H]+,487490,487492,350.1863,7,20.0,Cc1cc(C)c2c(CN3CCN(c4ccccn4)CC3)cc(=O)oc2c1,4 +pos,val,3377,POS-C022776,Cc1cc(C)c2c(N)c(C(=O)OCc3ccccc3)sc2n1,[M+H]+,164628,164630,313.10053,41,20.0,Cc1cc(C)c2c(N)c(C(=O)OCc3ccccc3)sc2n1,7 +pos,val,3378,POS-C022788,Cc1cc(C)c2c(n1)nn1c(NC3CCCCC3)cc(C)nc21,[M+H]+,228926,228928,310.20262,58,60.0,Cc1cc(C)c2c(n1)nn1c(NC3CCCCC3)cc(C)nc21,5 +pos,val,3379,POS-C022799,Cc1cc(C)c2ccc(N3CCC(COc4cnccn4)CC3)nc2n1,[M+H]+,290337,290339,350.19754,64,20.0,Cc1cc(C)c2ccc(N3CCC(COc4cnccn4)CC3)nc2n1,5 +pos,val,3380,POS-C022812,Cc1cc(C)c2nc(Nc3nc(=O)c(C)c(C)[nH]3)nc(C)c2c1,[M+H]+,177095,177097,310.16624,6,20.0,Cc1cc(C)c2nc(Nc3nc(=O)c(C)c(C)[nH]3)nc(C)c2c1,4 +pos,val,3381,POS-C022815,Cc1cc(C)c2oc(-c3cccc(NC(=S)NC(=O)c4cccnc4)c3)nc2c1,[M+H]+,329492,329494,403.12232,9,15.0,Cc1cc(C)c2oc(-c3cc(NC(=S)NC(=O)c4cnccc4)ccc3)nc2c1,4 +pos,val,3382,POS-C022826,Cc1cc(C)cc(-c2nnc3sc(-c4cccs4)nn23)c1,[M+H]+,84420,84422,313.05761,11,20.0,Cc1cc(C)cc(-c2nnc3sc(-c4cccs4)nn23)c1,4 +pos,val,3383,POS-C022840,Cc1cc(C)cc(C(=O)NCC(=O)NCc2ccccc2-n2ccnc2)c1,[M+H]+,313684,313686,363.18155,138,20.0,Cc1cc(C)cc(C(=O)NCC(=O)NCc2ccccc2-n2ccnc2)c1,7 +pos,val,3384,POS-C022841,Cc1cc(C)cc(C(=O)NCC(=O)O)c1,[M+H]+,14964,14966,208.09682,13,15.0,Cc1cc(C)cc(C(=O)NCC(=O)O)c1,7 +pos,val,3385,POS-C022842,Cc1cc(C)cc(C(=O)NCC2(c3ccccc3)CCOCC2)c1,[M+H]+,542973,542975,324.19581,16,30.0,Cc1cc(C)cc(C(=O)NCC2(c3ccccc3)CCOCC2)c1,8 +pos,val,3386,POS-C022856,Cc1cc(C)cc(C2(C(=O)N3CCN(C(=O)CN4CCOCC4)CC3)CC2)c1,[M+H]+,345756,345758,386.24382,28,20.0,Cc1cc(C)cc(C2(C(=O)N3CCN(C(=O)CN4CCOCC4)CC3)CC2)c1,7 +pos,val,3387,POS-C022871,Cc1cc(C)cc(NC(=O)CN2CCC(c3cc(=O)[nH]c(=O)[nH]3)C2)c1,[M+H]+,225741,225743,343.17647,13,20.0,Cc1cc(C)cc(NC(=O)CN2CCC(c3cc(=O)[nH]c(=O)[nH]3)C2)c1,7 +pos,val,3388,POS-C022879,Cc1cc(C)cc(NC(=O)Cn2cnc3ccccc3c2=O)c1,[M+H]+,207088,207090,308.13935,32,60.0,Cc1cc(C)cc(NC(=O)Cn2cnc3ccccc3c2=O)c1,4 +pos,val,3389,POS-C022881,Cc1cc(C)cc(NC(=O)N2CCC(n3cnc4ccc(C)cc4c3=O)CC2)c1,[M+H]+,356036,356038,391.21285,23,60.0,Cc1cc(C)cc(NC(=O)N2CCC(n3cnc4ccc(C)cc4c3=O)CC2)c1,4 +pos,val,3390,POS-C022882,Cc1cc(C)cc(NC(=O)N2CCCC(COc3ccncc3)C2)c1,[M+H]+,295016,295018,340.20195,83,20.0,Cc1cc(C)cc(NC(=O)N2CCCC(COc3ccncc3)C2)c1,7 +pos,val,3391,POS-C022892,Cc1cc(C)cc(NC(N)=Nc2ccccc2C(F)(F)F)c1,[M+H]+,126116,126118,308.13691,36,60.0,Cc1cc(C)cc(NC(N)=Nc2ccccc2C(F)(F)F)c1,7 +pos,val,3392,POS-C022910,Cc1cc(C)cc(OCC(=O)Nc2c(C)ccc3nsnc23)c1,[M+H]+,167404,167406,328.11142,18,30.0,Cc1cc(C)cc(OCC(=O)Nc2c(C)ccc3nsnc23)c1,4 +pos,val,3393,POS-C022929,Cc1cc(C)n(-c2cc(N3CCN(C(=O)COc4ccc(Cl)cc4)CC3)nc(C)n2)n1,[M+H]+,339026,339028,441.18003,24,20.0,Cc1cc(C)n(-c2cc(N3CCN(C(=O)COc4ccc(Cl)cc4)CC3)nc(C)n2)n1,7 +pos,val,3394,POS-C022938,Cc1cc(C)n(-c2cc(OCC3CCN(C(=O)Nc4ccccc4)CC3)ncn2)n1,[M+H]+,341378,341380,407.219,7,20.0,Cc1cc(C)n(-c2cc(OCC3CCN(C(=O)Nc4ccccc4)CC3)ncn2)n1,7 +pos,val,3395,POS-C022945,Cc1cc(C)n(-c2ccc(=O)n(CC3CN(c4ncnc5c4CCC5)C3)n2)n1,[M+H]+,290875,290877,378.20368,150,20.0,Cc1nn(-c2nn(CC3CN(c4ncnc5c4CCC5)C3)c(=O)cc2)c(C)c1,4 +pos,val,3396,POS-C022950,Cc1cc(C)n(-c2ccc(C(=O)NC(C)c3ccccc3)cc2)n1,[M+H]+,539028,539030,320.17574,6,20.0,Cc1cc(C)n(-c2ccc(C(=O)NC(C)c3ccccc3)cc2)n1,6 +pos,val,3397,POS-C022968,Cc1cc(C)n(-c2ccc(NC(=O)[C@@H]3C[C@H]3c3ccc(F)cc3)cn2)n1,[M+H]+,279803,279805,351.16156,150,20.0,Cc1nn(-c2ncc(NC(=O)[C@@H]3C[C@H]3c3ccc(F)cc3)cc2)c(C)c1,6 +pos,val,3398,POS-C022973,Cc1cc(C)n(-c2ccc(NCCNC(=O)c3cccs3)nn2)n1,[M+H]+,518481,518483,343.13356,97,60.0,Cc1cc(C)n(-c2ccc(NCCNC(=O)c3cccs3)nn2)n1,7 +pos,val,3399,POS-C022983,Cc1cc(C)n(-c2cncc(N3CCC(C(=O)N4CCCC4)CC3)n2)n1,[M+H]+,269447,269449,355.22409,18,45.0,Cc1nn(-c2cncc(N3CCC(C(=O)N4CCCC4)CC3)n2)c(C)c1,7 +pos,val,3400,POS-C022985,Cc1cc(C)n(-c2nc(-c3ccccc3)cc(=O)n2CC(=O)N2CCCc3ccccc32)n1,[M+H]+,384734,384736,440.2081,13,30.0,Cc1cc(C)n(-c2nc(-c3ccccc3)cc(=O)n2CC(=O)N2CCCc3ccccc32)n1,7 +pos,val,3401,POS-C022987,Cc1cc(C)n(-c2nc(-c3ccccc3)cc(=O)n2CC(=O)Nc2ccc3c(c2)OCO3)n1,[M+H]+,363278,363280,444.16663,8,20.0,Cc1cc(C)n(-c2nc(-c3ccccc3)cc(=O)n2CC(=O)Nc2ccc3c(c2)OCO3)n1,7 +pos,val,3402,POS-C022988,Cc1cc(C)n(-c2nc(-c3cccnc3)nc3ccccc23)n1,[M+H]+,202274,202276,302.14002,128,60.0,Cc1cc(C)n(-c2nc(-c3cccnc3)nc3ccccc23)n1,5 +pos,val,3403,POS-C022989,Cc1cc(C)n(-c2nc(C)c(C)c(=O)n2CC(=O)NCc2ccc3c(c2)OCO3)n1,[M+H]+,542542,542544,410.18228,86,20.0,Cc1cc(C)n(-c2nc(C)c(C)c(=O)n2CC(=O)NCc2ccc3c(c2)OCO3)n1,7 +pos,val,3404,POS-C022991,Cc1cc(C)n(-c2nc(CCNC(=O)Cc3ccccc3)cs2)n1,[M+H]+,219517,219519,341.14306,24,20.0,Cc1cc(C)n(-c2nc(CCNC(=O)Cc3ccccc3)cs2)n1,7 +pos,val,3405,POS-C022995,Cc1cc(C)n(-c2nc3ccccc3nc2Nc2ccccc2Cl)n1,[M+H]+,240973,240975,350.1167,34,20.0,Cc1cc(C)n(-c2nc3ccccc3nc2Nc2ccccc2Cl)n1,8 +pos,val,3406,POS-C022996,Cc1cc(C)n(-c2nccnc2N2CCc3ccccc3C2)n1,[M+H]+,214437,214439,306.17132,133,20.0,Cc1cc(C)n(-c2nccnc2N2CCc3ccccc3C2)n1,7 +pos,val,3407,POS-C022997,Cc1cc(C)n(-c2nccnc2Oc2ccc(Cl)cc2)n1,[M+H]+,512359,512361,301.08506,23,20.0,Cc1cc(C)n(-c2nccnc2Oc2ccc(Cl)cc2)n1,7 +pos,val,3408,POS-C023015,Cc1cc(C)n(C(CNC(=O)CN2C(=O)CCC2=O)c2ccco2)n1,[M+H]+,181323,181325,345.15573,14,15.0,Cc1cc(C)n(C(CNC(=O)CN2C(=O)CCC2=O)c2ccco2)n1,7 +pos,val,3409,POS-C023020,Cc1cc(C)n(C(CNC(=O)c2cccn(C)c2=O)c2ccsc2)n1,[M+H]+,218864,218866,357.13797,11,20.0,Cc1nn(C(CNC(=O)c2cccn(C)c2=O)c2cscc2)c(C)c1,7 +pos,val,3410,POS-C023024,Cc1cc(C)n(C(CNS(=O)(=O)c2cn(C)cn2)c2ccco2)n1,[M+H]+,104213,104215,350.12814,24,20.0,Cc1cc(C)n(C(CNS(=O)(=O)c2cn(C)cn2)c2ccco2)n1,7 +pos,val,3411,POS-C023029,Cc1cc(C)n(CC(=O)NC[C@H]2CC[C@@H](c3ncn[nH]3)O2)n1,[M+H]+,76139,76141,305.17205,24,30.0,Cc1nn(CC(=O)NC[C@H]2CC[C@@H](c3ncn[nH]3)O2)c(C)c1,7 +pos,val,3412,POS-C023030,Cc1cc(C)n(CC(=O)NCc2ccccc2OC(F)(F)F)n1,[M+H]+,92558,92560,328.12674,9,45.0,Cc1cc(C)n(CC(=O)NCc2ccccc2OC(F)(F)F)n1,7 +pos,val,3413,POS-C023038,Cc1cc(C)n(CC2CCN(C(=O)CSCc3ccccc3)CC2)n1,[M+H]+,298064,298066,358.19476,37,60.0,Cc1cc(C)n(CC2CCN(C(=O)CSCc3ccccc3)CC2)n1,4 +pos,val,3414,POS-C023044,Cc1cc(C)n(CCC(=O)Nc2cc(Cl)cc(Cl)c2)n1,[M+H]+,454029,454031,312.06649,21,60.0,Cc1cc(C)n(CCC(=O)Nc2cc(Cl)cc(Cl)c2)n1,7 +pos,val,3415,POS-C023055,Cc1cc(C)n(CCNC(=O)c2cc(C(F)(F)F)nc(C)n2)n1,[M+H]+,509987,509989,328.13797,3,20.0,Cc1cc(C)n(CCNC(=O)c2cc(C(F)(F)F)nc(C)n2)n1,7 +pos,val,3416,POS-C023058,Cc1cc(C)n(CCNC(=O)c2cccc(Br)c2)n1,[M+H]+,65041,65043,322.05495,20,60.0,Cc1cc(C)n(CCNC(=O)c2cccc(Br)c2)n1,7 +pos,val,3417,POS-C023059,Cc1cc(C)n(CCNC(=O)c2nc(-n3cccc3)sc2C)n1,[M+H]+,140457,140459,330.13831,3,30.0,Cc1cc(C)n(CCNC(=O)c2nc(-n3cccc3)sc2C)n1,7 +pos,val,3418,POS-C023072,Cc1cc(C)n(Cc2cccc(C(=O)O)c2)n1,[M+H]+,42000,42002,231.1128,11,20.0,Cc1nn(Cc2cc(C(=O)O)ccc2)c(C)c1,7 +pos,val,3419,POS-C023087,Cc1cc(C)n2nc(C(=O)N3CCCC(Oc4cccnn4)C3)nc2n1,[M+H]+,468841,468843,354.1673,40,60.0,Cc1cc(C)n2nc(C(=O)N3CCCC(Oc4cccnn4)C3)nc2n1,4 +pos,val,3420,POS-C023100,Cc1cc(C)n2nc(SCc3nnc(SCc4ccccc4)n3N)nc2n1,[M+H]+,173558,173560,399.11686,10,60.0,Cc1cc(C)n2nc(SCc3nnc(SCc4ccccc4)n3N)nc2n1,7 +pos,val,3421,POS-C023103,Cc1cc(C)n2ncc(C(=O)NCC(C(=O)O)c3ccccc3)c2n1,[M+H]+,529286,529288,339.14517,5,30.0,Cc1nc2c(C(=O)NCC(C(=O)O)c3ccccc3)cnn2c(C)c1,7 +pos,val,3422,POS-C023112,Cc1cc(C)nc(-n2nccc2NC(=O)N2CC(C)CC2(C)C)n1,[M+H]+,193542,193544,329.20844,40,60.0,Cc1nc(-n2nccc2NC(=O)N2CC(C)CC2(C)C)nc(C)c1,7 +pos,val,3423,POS-C023114,Cc1cc(C)nc(C(=O)Nc2ccc(Br)cc2F)n1,[M+H]+,36318,36320,324.01423,39,20.0,Cc1cc(C)nc(C(=O)Nc2ccc(Br)cc2F)n1,4 +pos,val,3424,POS-C023115,Cc1cc(C)nc(C(=O)Nc2ccc(OC(F)(F)F)cc2)n1,[M+H]+,57638,57640,312.09544,52,20.0,Cc1cc(C)nc(C(=O)Nc2ccc(OC(F)(F)F)cc2)n1,7 +pos,val,3425,POS-C023122,Cc1cc(C)nc(N2CC3CN(C(=O)c4c(-n5nccn5)cccc4[N+](=O)[O-])CC3C2)n1,[M+H]+,314309,314311,435.18876,48,45.0,Cc1cc(C)nc(N2CC3CN(C(=O)c4c(-n5nccn5)cccc4[N+](=O)[O-])CC3C2)n1,4 +pos,val,3426,POS-C023126,Cc1cc(C)nc(N2CCC(C(=O)NCCn3cccn3)CC2)n1,[M+H]+,193566,193568,329.20844,24,60.0,Cc1cc(C)nc(N2CCC(C(=O)NCCn3cccn3)CC2)n1,7 +pos,val,3427,POS-C023140,Cc1cc(C)nc(NC(=NC2CCCC2)NC(=O)Nc2ccccc2)n1,[M+H]+,265997,265999,353.20844,34,30.0,Cc1cc(C)nc(NC(=NC2CCCC2)NC(=O)Nc2ccccc2)n1,4 +pos,val,3428,POS-C023146,Cc1cc(C)nc(NC(=O)c2c(-c3ccccc3)noc2C)c1,[M+H]+,207030,207032,308.13935,24,30.0,Cc1cc(C)nc(NC(=O)c2c(-c3ccccc3)noc2C)c1,7 +pos,val,3429,POS-C023149,Cc1cc(C)nc(NC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)n1,[M+H]+,265591,265593,389.16419,41,45.0,Cc1cc(C)nc(NC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)n1,7 +pos,val,3430,POS-C023162,Cc1cc(C)nc(NCc2nc3ccccc3n2C)n1,[M+H]+,97224,97226,268.15567,13,20.0,Cc1cc(C)nc(NCc2nc3ccccc3n2C)n1,7 +pos,val,3431,POS-C023173,Cc1cc(C)nc(OC2CCC(NC(=O)Cn3c(=O)oc4ccccc43)CC2)n1,[M+H]+,318651,318653,397.18703,21,15.0,Cc1cc(C)nc(OC2CCC(NC(=O)Cn3c(=O)oc4ccccc43)CC2)n1,4 +pos,val,3432,POS-C023178,Cc1cc(C)nc(OC2CCCN(C(=O)c3ccccc3C)C2)n1,[M+H]+,480554,480556,326.1863,18,20.0,Cc1cc(C)nc(OC2CCCN(C(=O)c3ccccc3C)C2)n1,7 +pos,val,3433,POS-C023183,Cc1cc(C)nc(SCC(=O)N/N=C/c2cccc(O)c2)n1,[M+H]+,94244,94246,317.10667,20,30.0,Cc1cc(C)nc(SCC(=O)N/N=C/c2cccc(O)c2)n1,7 +pos,val,3434,POS-C023193,Cc1cc(C)nc(SCCn2c(N3CCC(C)CC3)nc3c2c(=O)[nH]c(=O)n3C)n1,[M+H]+,298359,298361,430.20197,54,60.0,Cc1cc(C)nc(SCCn2c(N3CCC(C)CC3)nc3c2c(=O)[nH]c(=O)n3C)n1,7 +pos,val,3435,POS-C023205,Cc1cc(C2CCCN(C(=O)Cn3cc(C(N)=O)c4ccccc43)C2)n[nH]1,[M+H]+,290463,290465,366.19245,123,20.0,Cc1cc(C2CCCN(C(=O)Cn3cc(C(N)=O)c4ccccc43)C2)n[nH]1,7 +pos,val,3436,POS-C023210,Cc1cc(C2CCCN2C(=O)NCCC(C)C)no1,[M+H]+,78601,78603,266.1863,15,15.0,Cc1cc(C2CCCN2C(=O)NCCC(C)C)no1,6 +pos,val,3437,POS-C023213,Cc1cc(C2CCCN2C(=O)c2ccc3[nH]ncc3c2)no1,[M+H]+,127931,127933,297.1346,22,60.0,Cc1cc(C2CCCN2C(=O)c2cc3c(cc2)[nH]nc3)no1,4 +pos,val,3438,POS-C023214,Cc1cc(C2CCCN2C(=O)c2cncc(Br)c2)on1,[M+H]+,60063,60065,336.03422,130,20.0,Cc1noc(C2CCCN2C(=O)c2cc(Br)cnc2)c1,7 +pos,val,3439,POS-C023215,Cc1cc(C2CCCN2C(=O)c2nc3cccnc3s2)no1,[M+H]+,88238,88240,315.09102,9,30.0,Cc1cc(C2CCCN2C(=O)c2nc3c(nccc3)s2)no1,7 +pos,val,3440,POS-C023221,Cc1cc(C2OCCO2)c(C)cc1CNC1CCOC(C)(C)C1,[M+H]+,272191,272193,320.22202,26,20.0,Cc1c(CNC2CCOC(C)(C)C2)cc(C)c(C2OCCO2)c1,7 +pos,val,3441,POS-C023224,Cc1cc(CC(=O)NC2CCN(C(=O)NC(C)(C)C)CC2)no1,[M+H]+,154372,154374,323.20777,33,60.0,Cc1cc(CC(=O)NC2CCN(C(=O)NC(C)(C)C)CC2)no1,7 +pos,val,3442,POS-C023226,Cc1cc(CC(=O)N[C@@H]2CC(Cn3ccnc3-c3ccccc3)C[C@H]2O)n[nH]1,[M+H]+,320523,320525,380.2081,17,60.0,Cc1cc(CC(=O)N[C@@H]2CC(Cn3ccnc3-c3ccccc3)C[C@H]2O)n[nH]1,7 +pos,val,3443,POS-C023230,Cc1cc(CC(C)CC(C)(C)C)n(O)c(=O)c1,[M+H]+,78910,78912,238.18015,74,45.0,Cc1cc(=O)n(O)c(CC(C)CC(C)(C)C)c1,7 +pos,val,3444,POS-C023235,Cc1cc(CCC(=O)N[C@@H]2CC(Cn3cccn3)C[C@H]2O)cc(C)n1,[M+H]+,269051,269053,343.21285,119,20.0,Cc1cc(CCC(=O)N[C@@H]2CC(Cn3cccn3)C[C@H]2O)cc(C)n1,7 +pos,val,3445,POS-C023251,Cc1cc(CN2CCC(c3c[nH]c4ccccc34)CC2)oc1C(=O)O,[M+H]+,483157,483159,339.17032,35,30.0,Cc1c(C(=O)O)oc(CN2CCC(c3c[nH]c4ccccc34)CC2)c1,4 +pos,val,3446,POS-C023274,Cc1cc(CNC(=O)c2cncc(C(=O)NCc3ccc(F)c(C)c3)c2)ccc1F,[M+H]+,349739,349741,410.16746,95,60.0,Cc1c(F)ccc(CNC(=O)c2cc(C(=O)NCc3cc(C)c(F)cc3)cnc2)c1,7 +pos,val,3447,POS-C023279,Cc1cc(CNc2ccc(Cl)cn2)nc(N2CCCCC2)n1,[M+H]+,141425,141427,318.148,88,45.0,Cc1cc(CNc2ncc(Cl)cc2)nc(N2CCCCC2)n1,7 +pos,val,3448,POS-C023283,Cc1cc(COCC(=O)N2C3CCC2c2ccccc23)no1,[M+H]+,171527,171529,299.13902,23,20.0,Cc1cc(COCC(=O)N2C3CCC2c2ccccc23)no1,4 +pos,val,3449,POS-C023294,Cc1cc(Cl)cc2sc(N(Cc3ccccn3)C(=O)CN(C)S(C)(=O)=O)nc12,[M+H]+,212705,212707,439.06599,17,20.0,Cc1cc(Cl)cc2sc(N(Cc3ccccn3)C(=O)CN(C)S(C)(=O)=O)nc12,4 +pos,val,3450,POS-C023297,Cc1cc(Cl)cc2sc(NCCCn3ccnc3)nc12,[M+H]+,63270,63272,307.07787,144,20.0,Cc1cc(Cl)cc2sc(NCCCn3ccnc3)nc12,7 +pos,val,3451,POS-C023305,Cc1cc(Cl)ccc1NC(=O)CN1C(=O)c2cccc3cccc1c23,[M+H]+,274415,274417,351.08948,4,15.0,Cc1cc(Cl)ccc1NC(=O)CN1C(=O)c2cccc3cccc1c23,4 +pos,val,3452,POS-C023308,Cc1cc(Cl)ccc1OC(C)C(=O)N1CCCN(C(=O)C(C)Oc2ccc(Cl)cc2C)CC1,[M+H]+,495223,495225,493.16554,31,20.0,Cc1c(OC(C)C(=O)N2CCCN(C(=O)C(C)Oc3c(C)cc(Cl)cc3)CC2)ccc(Cl)c1,4 +pos,val,3453,POS-C023322,Cc1cc(Cn2nnc(C(=O)N3CCC3c3ccc(Cl)cc3)c2C)on1,[M+H]+,208966,208968,372.12218,41,20.0,Cc1noc(Cn2nnc(C(=O)N3CCC3c3ccc(Cl)cc3)c2C)c1,4 +pos,val,3454,POS-C023336,Cc1cc(F)cc(S(=O)(=O)N2CCCC(c3n[nH]c(=O)[nH]3)C2)c1,[M+H]+,68557,68559,341.10782,50,20.0,Cc1cc(F)cc(S(=O)(=O)N2CCCC(c3n[nH]c(=O)[nH]3)C2)c1,4 +pos,val,3455,POS-C023339,Cc1cc(F)ccc1-c1ccc(CNCC(C)(O)CN2CCOCC2)o1,[M+H]+,297658,297660,363.20785,70,20.0,Cc1c(-c2ccc(CNCC(C)(O)CN3CCOCC3)o2)ccc(F)c1,7 +pos,val,3456,POS-C023343,Cc1cc(F)ccc1-n1ccc(C(=O)N2CCc3ccccc3C2CO)n1,[M+H]+,308155,308157,366.16123,6,20.0,Cc1c(-n2ccc(C(=O)N3CCc4ccccc4C3CO)n2)ccc(F)c1,7 +pos,val,3457,POS-C023352,Cc1cc(F)ccc1S(=O)(=O)N1CC(Cn2ccnn2)C1,[M+H]+,43340,43342,311.09725,26,15.0,Cc1c(S(=O)(=O)N2CC(Cn3ccnn3)C2)ccc(F)c1,12 +pos,val,3458,POS-C023353,Cc1cc(F)ccc1S(=O)(=O)N1CCC(COc2ccc(C3CC3)nn2)C1,[M+H]+,258433,258435,392.14387,5,30.0,Cc1cc(F)ccc1S(=O)(=O)N1CCC(COc2ccc(C3CC3)nn2)C1,7 +pos,val,3459,POS-C023364,Cc1cc(F)cnc1C(=O)N1CCN(S(=O)(=O)C2CC2)CC1,[M+H]+,71286,71288,328.11257,77,20.0,Cc1cc(F)cnc1C(=O)N1CCN(S(=O)(=O)C2CC2)CC1,4 +pos,val,3460,POS-C023369,Cc1cc(I)ccc1-n1[nH]c(C(F)(F)F)cc1=O,[M+H]+,448657,448659,368.97062,66,20.0,Cc1c(-n2[nH]c(C(F)(F)F)cc2=O)ccc(I)c1,4 +pos,val,3461,POS-C023375,Cc1cc(N(C)C)nc(CNC(=O)c2ccc3c(c2)OCO3)n1,[M+H]+,135886,135888,315.14517,45,45.0,Cc1cc(N(C)C)nc(CNC(=O)c2ccc3c(c2)OCO3)n1,7 +pos,val,3462,POS-C023377,Cc1cc(N(C)C)nc(N2CCN(C(=O)c3ccco3)CC2)n1,[M+H]+,146615,146617,316.1768,12,45.0,Cc1cc(N(C)C)nc(N2CCN(C(=O)c3ccco3)CC2)n1,6 +pos,val,3463,POS-C023380,Cc1cc(N(C)C)nc(N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)n1,[M+H]+,185827,185829,440.07503,28,45.0,Cc1cc(N(C)C)nc(N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)n1,6 +pos,val,3464,POS-C023388,Cc1cc(N(C)C2CCN(C(=O)c3cccc(Cl)c3)CC2)ncn1,[M+H]+,220190,220192,345.14767,9,45.0,Cc1cc(N(C)C2CCN(C(=O)c3cccc(Cl)c3)CC2)ncn1,7 +pos,val,3465,POS-C023394,Cc1cc(N(C)CC2COc3ccccc3O2)nc(-c2cccnc2)n1,[M+H]+,283019,283021,349.1659,150,20.0,Cc1cc(N(C)CC2COc3ccccc3O2)nc(-c2cnccc2)n1,6 +pos,val,3466,POS-C023404,Cc1cc(N)nc(SCc2nnc(-c3ccc(F)cc3)o2)n1,[M+H]+,57948,57950,318.08193,47,30.0,Cc1cc(N)nc(SCc2nnc(-c3ccc(F)cc3)o2)n1,7 +pos,val,3467,POS-C023414,Cc1cc(N2CC(Cn3cc(Br)cn3)C2)nc(C2CC2)n1,[M+H]+,98103,98105,348.08183,47,45.0,Cc1cc(N2CC(Cn3cc(Br)cn3)C2)nc(C2CC2)n1,7 +pos,val,3468,POS-C023438,Cc1cc(N2CCC(CNC(=O)CCCc3ccccc3)CC2)ccn1,[M+H]+,546295,546297,352.23834,35,60.0,Cc1cc(N2CCC(CNC(=O)CCCc3ccccc3)CC2)ccn1,5 +pos,val,3469,POS-C023440,Cc1cc(N2CCC(CNS(=O)(=O)c3ccccc3)CC2)ccn1,[M+H]+,227902,227904,346.15837,111,20.0,Cc1cc(N2CCC(CNS(=O)(=O)c3ccccc3)CC2)ccn1,4 +pos,val,3470,POS-C023444,Cc1cc(N2CCC(COc3ccccn3)C2)nc(C2CC2)n1,[M+H]+,475550,475552,311.18664,40,20.0,Cc1cc(N2CCC(COc3ccccn3)C2)nc(C2CC2)n1,7 +pos,val,3471,POS-C023445,Cc1cc(N2CCC(COc3ccncc3C)CC2)nc(C)n1,[M+H]+,476211,476213,313.20229,9,20.0,Cc1cc(N2CCC(COc3ccncc3C)CC2)nc(C)n1,4 +pos,val,3472,POS-C023448,Cc1cc(N2CCC(N(C)C(=O)C3CCCN(c4ncccn4)C3)CC2)nc(C)n1,[M+H]+,345933,345935,410.26628,11,45.0,Cc1cc(N2CCC(N(C)C(=O)C3CCCN(c4ncccn4)C3)CC2)nc(C)n1,7 +pos,val,3473,POS-C023458,Cc1cc(N2CCC(NC(=O)c3ccc4c(c3)OCO4)CC2)n[nH]1,[M+H]+,469499,469501,329.16082,37,60.0,Cc1cc(N2CCC(NC(=O)c3ccc4c(c3)OCO4)CC2)n[nH]1,7 +pos,val,3474,POS-C023474,Cc1cc(N2CCCC2)nc(CNC(=O)Nc2ccccc2Cl)n1,[M+H]+,178737,178739,346.14291,20,20.0,Cc1cc(N2CCCC2)nc(CNC(=O)Nc2ccccc2Cl)n1,4 +pos,val,3475,POS-C023480,Cc1cc(N2CCCCC2)nc2ccccc12,[M+H]+,99006,99008,227.15427,9,20.0,Cc1cc(N2CCCCC2)nc2ccccc12,12 +pos,val,3476,POS-C023482,Cc1cc(N2CCCCS2(=O)=O)cc(C)c1S(=O)(=O)NCCCN(C)C,[M+H]+,197501,197503,404.16722,101,20.0,Cc1cc(N2CCCCS2(=O)=O)cc(C)c1S(=O)(=O)NCCCN(C)C,4 +pos,val,3477,POS-C023496,Cc1cc(N2CCN(Cc3cnoc3C)CC2)nc(C2CC2)n1,[M+H]+,191021,191023,314.19754,127,20.0,Cc1cc(N2CCN(Cc3cnoc3C)CC2)nc(C2CC2)n1,7 +pos,val,3478,POS-C023497,Cc1cc(N2CCN(Cc3nnc(C4CC4)o3)CC2)ncn1,[M+H]+,107221,107223,301.17713,35,20.0,Cc1cc(N2CCN(Cc3nnc(C4CC4)o3)CC2)ncn1,7 +pos,val,3479,POS-C023509,Cc1cc(N2CCN(c3ncnc(C4CC4)c3F)CC2)n2nccc2n1,[M+H]+,216922,216924,354.1837,12,20.0,Cc1nc2ccnn2c(N2CCN(c3ncnc(C4CC4)c3F)CC2)c1,7 +pos,val,3480,POS-C023512,Cc1cc(N2CCN(c3ncncc3C)CC2)n2nc(C)cc2n1,[M+H]+,185023,185025,324.19312,12,20.0,Cc1cc(N2CCN(c3ncncc3C)CC2)n2nc(C)cc2n1,7 +pos,val,3481,POS-C023516,Cc1cc(N2CCOC(C(=O)NC3CC3)C2)n2ncnc2n1,[M+H]+,72659,72661,303.1564,87,20.0,Cc1cc(N2CCOC(C(=O)NC3CC3)C2)n2ncnc2n1,4 +pos,val,3482,POS-C023517,Cc1cc(N2CCOCC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12,[M+H]+,494936,494938,480.17969,138,20.0,Cc1c2nc(-c3c(NC[C@@H](O)c4cc(Cl)ccc4)cc[nH]c3=O)[nH]c2cc(N2CCOCC2)c1,4 +pos,val,3483,POS-C023521,Cc1cc(N2CCOCC2)nc(CNS(=O)(=O)c2ccccc2)n1,[M+H]+,144080,144082,349.13289,6,20.0,Cc1cc(N2CCOCC2)nc(CNS(=O)(=O)c2ccccc2)n1,6 +pos,val,3484,POS-C023526,Cc1cc(N2C[C@]34C=CC(O3)C(C(=O)NCCCN3CCOCC3)C4C2=O)no1,[M+H]+,484561,484563,403.1976,18,15.0,Cc1cc(N2C[C@]34C=CC(O3)C(C(=O)NCCCN3CCOCC3)C4C2=O)no1,7 +pos,val,3485,POS-C023532,Cc1cc(NC(=O)C(C)n2nc3c(cc2=O)CCC3)c2ccccc2n1,[M+H]+,283195,283197,349.1659,42,60.0,Cc1cc(NC(=O)C(C)n2nc3c(cc2=O)CCC3)c2ccccc2n1,7 +pos,val,3486,POS-C023539,Cc1cc(NC(=O)C2CCCC2)ccc1C(=O)O,[M+H]+,70116,70118,248.12812,14,20.0,Cc1c(C(=O)O)ccc(NC(=O)C2CCCC2)c1,7 +pos,val,3487,POS-C023542,Cc1cc(NC(=O)C2CCN(C3CC3)CC2)n(-c2ccccc2F)n1,[M+H]+,261575,261577,343.19287,7,20.0,Cc1nn(-c2ccccc2F)c(NC(=O)C2CCN(C3CC3)CC2)c1,5 +pos,val,3488,POS-C023547,Cc1cc(NC(=O)CC(C)C)cc(-c2nc3ncccc3o2)c1O,[M+H]+,213879,213881,326.14992,60,20.0,Cc1cc(NC(=O)CC(C)C)cc(-c2nc3ncccc3o2)c1O,4 +pos,val,3489,POS-C023551,Cc1cc(NC(=O)CN(C)c2nc3c(F)cccc3s2)no1,[M+H]+,509490,509492,321.0816,21,60.0,Cc1cc(NC(=O)CN(C)c2nc3c(F)cccc3s2)no1,7 +pos,val,3490,POS-C023554,Cc1cc(NC(=O)CN2CCC(NC(=O)c3ccccc3C)CC2)no1,[M+H]+,535742,535744,357.19212,19,20.0,Cc1cc(NC(=O)CN2CCC(NC(=O)c3ccccc3C)CC2)no1,7 +pos,val,3491,POS-C023559,Cc1cc(NC(=O)CNC2CCCC23CCOCC3)n(-c2ccc(F)cc2)n1,[M+H]+,543477,543479,387.21908,15,30.0,Cc1nn(-c2ccc(F)cc2)c(NC(=O)CNC2CCCC23CCOCC3)c1,7 +pos,val,3492,POS-C023572,Cc1cc(NC(=O)CSc2nnc(-c3ccccc3C)o2)no1,[M+H]+,88527,88529,331.08594,36,20.0,Cc1cc(NC(=O)CSc2nnc(-c3ccccc3C)o2)no1,7 +pos,val,3493,POS-C023579,Cc1cc(NC(=O)Cn2cnc3c(cnn3C)c2=O)n(Cc2ccccc2)n1,[M+H]+,250510,250512,378.1673,29,20.0,Cc1nn(Cc2ccccc2)c(NC(=O)Cn2cnc3c(cnn3C)c2=O)c1,7 +pos,val,3494,POS-C023581,Cc1cc(NC(=O)Cn2cncn2)n(C(C)(C)C)n1,[M+H]+,31749,31751,263.16148,57,60.0,Cc1nn(C(C)(C)C)c(NC(=O)Cn2cncn2)c1,4 +pos,val,3495,POS-C023583,Cc1cc(NC(=O)Cn2nc(C3CC3)ccc2=O)ccc1Cl,[M+H]+,125617,125619,318.10038,77,15.0,Cc1cc(NC(=O)Cn2nc(C3CC3)ccc2=O)ccc1Cl,9 +pos,val,3496,POS-C023586,Cc1cc(NC(=O)N2CCC(Cc3cnn(C)c3)C2)ccn1,[M+H]+,146293,146295,300.18189,8,30.0,Cc1nccc(NC(=O)N2CCC(Cc3cn(C)nc3)C2)c1,7 +pos,val,3497,POS-C023587,Cc1cc(NC(=O)N2CCC(NC(=O)C3CCOCC3)CC2)on1,[M+H]+,152958,152960,337.18703,16,15.0,Cc1noc(NC(=O)N2CCC(NC(=O)C3CCOCC3)CC2)c1,4 +pos,val,3498,POS-C023589,Cc1cc(NC(=O)N2CCCC(N3CCCC3=O)C2)n(-c2ccccn2)n1,[M+H]+,266005,266007,369.20335,79,20.0,Cc1nn(-c2ccccn2)c(NC(=O)N2CCCC(N3CCCC3=O)C2)c1,4 +pos,val,3499,POS-C023604,Cc1cc(NC(=O)NCC2C[C@H]3COC[C@H]3O2)on1,[M+H]+,30519,30521,268.12918,35,20.0,Cc1noc(NC(=O)NCC2C[C@H]3COC[C@H]3O2)c1,4 +pos,val,3500,POS-C023613,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)C2CCCCC2)no1,[M+H]+,484391,484393,356.19687,31,60.0,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)C2CCCCC2)no1,7 +pos,val,3501,POS-C023623,Cc1cc(NC(=O)c2c(F)cccc2Cl)ccc1N1CCCCC1=O,[M+H]+,244750,244752,361.11136,4,15.0,Cc1cc(NC(=O)c2c(F)cccc2Cl)ccc1N1CCCCC1=O,3 +pos,val,3502,POS-C023627,Cc1cc(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)n(-c2ccccc2)n1,[M+H]+,465602,465604,357.07489,90,60.0,Cc1nn(-c2ccccc2)c(NC(=O)c2c(Cl)ccc([N+](=O)[O-])c2)c1,7 +pos,val,3503,POS-C023630,Cc1cc(NC(=O)c2ccc(F)c(C)n2)n(-c2ccccc2)n1,[M+H]+,162024,162026,311.13027,91,20.0,Cc1cc(NC(=O)c2ccc(F)c(C)n2)n(-c2ccccc2)n1,7 +pos,val,3504,POS-C023634,Cc1cc(NC(=O)c2ccc3nccn3n2)n(-c2ccccc2)n1,[M+H]+,160345,160347,319.13018,68,45.0,Cc1cc(NC(=O)c2ccc3nccn3n2)n(-c2ccccc2)n1,7 +pos,val,3505,POS-C023645,Cc1cc(NC(=O)c2cccn2C)ccc1C(=O)O,[M+H]+,61645,61647,259.10772,29,30.0,Cc1c(C(=O)O)ccc(NC(=O)c2cccn2C)c1,7 +pos,val,3506,POS-C023653,Cc1cc(NC(=O)c2cn(-c3ccc(C#N)cc3)cn2)ccc1Br,[M+H]+,198623,198625,381.03455,10,20.0,Cc1cc(NC(=O)c2cn(-c3ccc(C#N)cc3)cn2)ccc1Br,4 +pos,val,3507,POS-C023656,Cc1cc(NC(=O)c2cscn2)ccc1C(=O)O,[M+H]+,505169,505171,263.04849,12,20.0,Cc1c(C(=O)O)ccc(NC(=O)c2cscn2)c1,4 +pos,val,3508,POS-C023671,Cc1cc(NC2CCN(c3ncnc4c3CCCC4)CC2)ncn1,[M+H]+,232230,232232,325.21352,12,30.0,Cc1cc(NC2CCN(c3ncnc4c3CCCC4)CC2)ncn1,8 +pos,val,3509,POS-C023674,Cc1cc(NC2CN(c3ncnc4ccsc34)C2)n2nccc2n1,[M+H]+,124970,124972,338.11824,89,60.0,Cc1cc(NC2CN(c3ncnc4ccsc34)C2)n2nccc2n1,7 +pos,val,3510,POS-C023689,Cc1cc(NCc2ccccn2)n2c(nc3ccccc32)c1C#N,[M+H]+,477931,477933,314.14002,34,60.0,Cc1cc(NCc2ccccn2)n2c(nc3ccccc32)c1C#N,4 +pos,val,3511,POS-C023692,Cc1cc(NCc2cn(-c3cccs3)nn2)n2nc(C)cc2n1,[M+H]+,513214,513216,326.11824,34,60.0,Cc1cc(NCc2cn(-c3cccs3)nn2)n2nc(C)cc2n1,12 +pos,val,3512,POS-C023706,Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1,[M+H]+,358095,358097,465.21796,4,20.0,Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1,4 +pos,val,3513,POS-C023717,Cc1cc(Nc2nc(N[C@@H](C)c3ccc(F)cc3)c(C#N)cc2F)n[nH]1,[M+H]+,203551,203553,355.14773,16,30.0,Cc1cc(Nc2c(F)cc(C#N)c(N[C@@H](C)c3ccc(F)cc3)n2)n[nH]1,7 +pos,val,3514,POS-C023732,Cc1cc(O)c2c(C)c(CC(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)c(=O)oc2c1,[M+H]+,545058,545060,412.13908,126,20.0,Cc1cc(O)c2c(C)c(CC(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)c(=O)oc2c1,4 +pos,val,3515,POS-C023736,Cc1cc(O)cc(=O)n1CCC(=O)O,[M+H]+,440721,440723,198.07608,55,20.0,Cc1cc(O)cc(=O)n1CCC(=O)O,4 +pos,val,3516,POS-C023738,Cc1cc(O)cc(C)c1C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O,[M+H]+,550933,550935,432.18055,12,15.0,Cc1cc(O)cc(C)c1C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O,7 +pos,val,3517,POS-C023752,Cc1cc(OC2CCCN(C(=O)OC3CCOCC3)C2)nc(C)n1,[M+H]+,194701,194703,336.19178,16,15.0,Cc1cc(OC2CCCN(C(=O)OC3CCOCC3)C2)nc(C)n1,7 +pos,val,3518,POS-C023760,Cc1cc(OC2CCN(C(=O)Cc3ccsc3)CC2)nc(C)n1,[M+H]+,525563,525565,332.14272,13,15.0,Cc1cc(OC2CCN(C(=O)Cc3ccsc3)CC2)nc(C)n1,7 +pos,val,3519,POS-C023761,Cc1cc(OC2CCN(C(=O)Cn3cccc3)C2)nc(C)n1,[M+H]+,519585,519587,301.1659,23,15.0,Cc1cc(OC2CCN(C(=O)Cn3cccc3)C2)nc(C)n1,6 +pos,val,3520,POS-C023772,Cc1cc(OC2CCN(S(=O)(=O)C3CC3)CC2)cc(=O)o1,[M+H]+,74873,74875,314.10567,47,20.0,Cc1cc(OC2CCN(S(=O)(=O)C3CC3)CC2)cc(=O)o1,4 +pos,val,3521,POS-C023773,Cc1cc(OC2CCN(S(=O)(=O)N3CCOCC3)C2)nc(C)n1,[M+H]+,78447,78449,343.14345,17,20.0,Cc1cc(OC2CCN(S(=O)(=O)N3CCOCC3)C2)nc(C)n1,7 +pos,val,3522,POS-C023782,Cc1cc(OC2CN(C(=O)c3c(C)nn(C)c3C)C2)ccn1,[M+H]+,519511,519513,301.1659,103,20.0,Cc1cc(OC2CN(C(=O)c3c(C)nn(C)c3C)C2)ccn1,7 +pos,val,3523,POS-C023784,Cc1cc(OC2CN(C(=O)c3cc4ccccc4s3)C2)cc(=O)o1,[M+H]+,202722,202724,342.07945,17,20.0,Cc1cc(OC2CN(C(=O)c3cc4ccccc4s3)C2)cc(=O)o1,4 +pos,val,3524,POS-C023792,Cc1cc(OC2CN(C3CCN(Cc4ccccc4)CC3)C2)ccn1,[M+H]+,488488,488490,338.22269,13,20.0,Cc1cc(OC2CN(C3CCN(Cc4ccccc4)CC3)C2)ccn1,7 +pos,val,3525,POS-C023793,Cc1cc(OC2CN(S(=O)(=O)CCc3ccccc3)C2)ccn1,[M+H]+,180256,180258,333.12674,38,20.0,Cc1cc(OC2CN(S(=O)(=O)CCc3ccccc3)C2)ccn1,7 +pos,val,3526,POS-C023806,Cc1cc(OCC(=O)NC2CCCc3ccccc32)cc(C)c1Cl,[M+H]+,286217,286219,344.14118,13,15.0,Cc1cc(OCC(=O)NC2CCCc3ccccc32)cc(C)c1Cl,4 +pos,val,3527,POS-C023821,Cc1cc(OCC2CCCN(C(=O)c3c(C)noc3C)C2)ccn1,[M+H]+,228429,228431,330.18122,9,20.0,Cc1cc(OCC2CCCN(C(=O)c3c(C)noc3C)C2)ccn1,7 +pos,val,3528,POS-C023824,Cc1cc(OCC2CCCN(Cc3ccc(C#N)cc3F)C2)ccn1,[M+H]+,286482,286484,340.18197,6,20.0,Cc1cc(OCC2CCCN(Cc3ccc(C#N)cc3F)C2)ccn1,7 +pos,val,3529,POS-C023825,Cc1cc(OCC2CCCN(Cc3sc(C)nc3C)C2)ccn1,[M+H]+,233439,233441,332.17911,10,20.0,Cc1cc(OCC2CCCN(Cc3sc(C)nc3C)C2)ccn1,7 +pos,val,3530,POS-C023827,Cc1cc(OCC2CCCN(c3nc4ccccc4o3)C2)ccn1,[M+H]+,255980,255982,324.17065,13,15.0,Cc1cc(OCC2CCCN(c3nc4ccccc4o3)C2)ccn1,7 +pos,val,3531,POS-C023832,Cc1cc(OCC2CCN(CCn3nccn3)CC2)ccn1,[M+H]+,151454,151456,302.19754,22,20.0,Cc1cc(OCC2CCN(CCn3nccn3)CC2)ccn1,7 +pos,val,3532,POS-C023839,Cc1cc(OCC2CCN(c3nnc(C)s3)CC2)ccn1,[M+H]+,107074,107076,305.14306,75,60.0,Cc1cc(OCC2CCN(c3nnc(C)s3)CC2)ccn1,7 +pos,val,3533,POS-C023842,Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(COc2ccc(-c3cc(=O)[nH][s+]3[O-])cc2)c1,[M+H]+,398660,398662,540.15091,17,20.0,Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(COc2ccc(-c3cc(=O)[nH][s+]3[O-])cc2)c1,4 +pos,val,3534,POS-C023851,Cc1cc(OCc2nc3ccccc3s2)ccc1NC(=O)Nc1ccc(Cl)c(Cl)c1,[M+H]+,328471,328473,458.04913,14,20.0,Cc1c(NC(=O)Nc2cc(Cl)c(Cl)cc2)ccc(OCc2nc3ccccc3s2)c1,4 +pos,val,3535,POS-C023853,Cc1cc(OCc2nnc(SCC(=O)N3CCc4ccccc43)n2C)ccc1Cl,[M+H]+,310285,310287,429.11465,33,60.0,Cc1cc(OCc2nnc(SCC(=O)N3CCc4ccccc43)n2C)ccc1Cl,7 +pos,val,3536,POS-C023864,Cc1cc(S(=O)(=O)N(C)[C@@H](C)C(=O)O)c2ncccc2c1,[M+H]+,66731,66733,309.09035,14,20.0,Cc1cc(S(=O)(=O)N(C)[C@@H](C)C(=O)O)c2ncccc2c1,7 +pos,val,3537,POS-C023902,Cc1cc(SCC(=O)Nc2ccccc2F)nc2ccccc12,[M+H]+,201862,201864,327.09619,10,30.0,Cc1cc(SCC(=O)Nc2ccccc2F)nc2ccccc12,7 +pos,val,3538,POS-C023908,Cc1cc(SCc2ccccc2)nc(-c2cccnc2)n1,[M+H]+,162642,162644,294.10594,23,45.0,Cc1cc(SCc2ccccc2)nc(-c2cnccc2)n1,7 +pos,val,3539,POS-C023917,Cc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc(N3CCOCC3)cc(=O)n2c1,[M+H]+,490471,490473,409.18703,50,60.0,Cc1cn2c(=O)cc(N3CCOCC3)nc2c([C@@H](C)Nc2ccccc2C(=O)O)c1,7 +pos,val,3540,POS-C023919,Cc1cc([C@@]23c4ccccc4C(=O)N2CCN3C(=O)c2ccc(F)c(F)c2)ccc1Cl,[M+H]+,361637,361639,439.10194,7,20.0,Cc1c(Cl)ccc([C@@]23c4ccccc4C(=O)N2CCN3C(=O)c2cc(F)c(F)cc2)c1,4 +pos,val,3541,POS-C023925,Cc1cc([N+](=O)[O-])cnc1Oc1ccc(-n2cccn2)cc1,[M+H]+,84353,84355,297.09822,73,45.0,Cc1cc([N+](=O)[O-])cnc1Oc1ccc(-n2cccn2)cc1,7 +pos,val,3542,POS-C023927,Cc1cc2[nH]c(=O)cc(C)c2cc1NC(=O)C1CC1,[M+H]+,93296,93298,257.12845,14,15.0,Cc1cc2c(cc1NC(=O)C1CC1)c(C)cc(=O)[nH]2,4 +pos,val,3543,POS-C023928,Cc1cc2[nH]c(C(=O)Nc3ccccc3Br)c(CN(C)C)c2s1,[M+H]+,169852,169854,392.04267,76,60.0,Cc1cc2c(s1)c(CN(C)C)c(C(=O)Nc1ccccc1Br)[nH]2,7 +pos,val,3544,POS-C023935,Cc1cc2c(F)c(Oc3ncnn4cc(OC[C@@H](C)O)c(C)c34)ccc2[nH]1,[M+H]+,248889,248891,371.15139,72,60.0,Cc1cc2c(ccc(Oc3ncnn4cc(OC[C@@H](C)O)c(C)c34)c2F)[nH]1,7 +pos,val,3545,POS-C023940,Cc1cc2c(N3CCCC3C(=O)O)ncnc2s1,[M+H]+,25535,25537,264.08012,6,20.0,Cc1cc2c(N3CCCC3C(=O)O)ncnc2s1,7 +pos,val,3546,POS-C023942,Cc1cc2c(N3CCN(CC(C)(O)C(F)(F)F)CC3)ncnc2s1,[M+H]+,102373,102375,361.13044,20,45.0,Cc1cc2c(N3CCN(CC(C)(O)C(F)(F)F)CC3)ncnc2s1,7 +pos,val,3547,POS-C023946,Cc1cc2c(N3CCN(c4ncnc5c4ncn5C)CC3)nccn2n1,[M+H]+,177887,177889,350.18362,56,20.0,Cc1cc2c(N3CCN(c4ncnc5c4ncn5C)CC3)nccn2n1,7 +pos,val,3548,POS-C023976,Cc1cc2c(cnn2C2CCCCO2)c(Br)c1C,[M+H]+,67818,67820,309.0597,18,20.0,Cc1cc2c(cnn2C2CCCCO2)c(Br)c1C,4 +pos,val,3549,POS-C023988,Cc1cc2cc(Nc3ccnc(Nc4ccc5[nH]c(C)cc5c4)n3)ccc2[nH]1,[M+H]+,544876,544878,369.18222,40,60.0,Cc1cc2c(ccc(Nc3nc(Nc4cc5c(cc4)[nH]c(C)c5)ncc3)c2)[nH]1,5 +pos,val,3550,POS-C023989,Cc1cc2cc(Oc3ccnc(Nc4cccc(CS(=O)(=O)NCCN(C)C)c4)n3)ccc2[nH]1,[M+H]+,369086,369088,481.20164,8,20.0,Cc1cc2c(ccc(Oc3nc(Nc4cccc(CS(=O)(=O)NCCN(C)C)c4)ncc3)c2)[nH]1,9 +pos,val,3551,POS-C023998,Cc1cc2ccccc2nc1C(=O)N1CC2CC1C2c1ocnc1C(N)=O,[M+H]+,278338,278340,363.14517,4,20.0,Cc1cc2ccccc2nc1C(=O)N1CC2CC1C2c1c(C(N)=O)nco1,7 +pos,val,3552,POS-C024006,Cc1cc2nc(C)c(CCC(=O)O)c(C)n2n1,[M+H]+,27642,27644,234.1237,150,20.0,Cc1nn2c(C)c(CCC(=O)O)c(C)nc2c1,4 +pos,val,3553,POS-C024026,Cc1cc2ncc(C(=O)NCC(C)(C)NCC(=O)N3CCC[C@H]3C#N)cn2n1,[M+H]+,267894,267896,384.21425,150,20.0,Cc1nn2cc(C(=O)NCC(C)(C)NCC(=O)N3CCC[C@H]3C#N)cnc2c1,12 +pos,val,3554,POS-C024040,Cc1cc2ncn(CC(O)COCc3ccccc3)c2cc1C,[M+H]+,258935,258937,311.1754,22,60.0,Cc1cc2ncn(CC(O)COCc3ccccc3)c2cc1C,7 +pos,val,3555,POS-C024044,Cc1cc2ncnc(N3CC(CN(C)S(=O)(=O)C4CC4)C3)c2[nH]1,[M+H]+,460120,460122,336.14887,4,20.0,Cc1cc2ncnc(N3CC(CN(C)S(=O)(=O)C4CC4)C3)c2[nH]1,4 +pos,val,3556,POS-C024055,Cc1cc2occ(C(=O)NC3CC(N(CC(=O)O)CC4CC4)C3)c2cc1C,[M+H]+,321763,321765,371.19653,72,20.0,Cc1cc2c(cc1C)c(C(=O)NC1CC(N(CC(=O)O)CC3CC3)C1)co2,4 +pos,val,3557,POS-C024056,Cc1cc2occ(CC(=O)NC(Cc3ccccc3)C(=O)O)c2cc1C,[M+H]+,311993,311995,352.15433,33,20.0,Cc1cc2c(cc1C)c(CC(=O)NC(Cc1ccccc1)C(=O)O)co2,4 +pos,val,3558,POS-C024057,Cc1cc2sc(NC(=O)Cc3ccccc3)nc2cc1Cl,[M+H]+,118620,118622,317.05099,129,20.0,Cc1cc2c(cc1Cl)nc(NC(=O)Cc1ccccc1)s2,4 +pos,val,3559,POS-C024068,Cc1ccc(-c2c[nH]cc2C(=O)N2CCC(S(C)(=O)=O)C2)s1,[M+H]+,99414,99416,339.08316,8,20.0,Cc1ccc(-c2c[nH]cc2C(=O)N2CCC(S(C)(=O)=O)C2)s1,4 +pos,val,3560,POS-C024071,Cc1ccc(-c2cc(-c3ccc(F)cc3)nc(N)c2C#N)cc1,[M+H]+,239351,239353,304.12445,150,20.0,Cc1ccc(-c2cc(-c3ccc(F)cc3)nc(N)c2C#N)cc1,5 +pos,val,3561,POS-C024077,Cc1ccc(-c2cc(C(=O)N(C)Cc3n[nH]c(C)n3)[nH]n2)cc1,[M+H]+,518260,518262,311.16148,11,60.0,Cc1ccc(-c2n[nH]c(C(=O)N(C)Cc3n[nH]c(C)n3)c2)cc1,7 +pos,val,3562,POS-C024085,Cc1ccc(-c2cc(C(=O)N3CCN(C(=O)c4ccco4)CC3)no2)cc1,[M+H]+,482144,482146,366.14483,35,20.0,Cc1ccc(-c2cc(C(=O)N3CCN(C(=O)c4ccco4)CC3)no2)cc1,4 +pos,val,3563,POS-C024090,Cc1ccc(-c2cc(C(=O)NC3CC3)c3ccccc3n2)c(C)c1,[M+H]+,308425,308427,317.16484,150,20.0,Cc1ccc(-c2cc(C(=O)NC3CC3)c3ccccc3n2)c(C)c1,7 +pos,val,3564,POS-C024105,Cc1ccc(-c2cc(CC(=O)NCCCn3ccnc3)no2)cc1,[M+H]+,218791,218793,325.1659,40,60.0,Cc1ccc(-c2cc(CC(=O)NCCCn3ccnc3)no2)cc1,7 +pos,val,3565,POS-C024111,Cc1ccc(-c2cc(N3CCCC3)c(C#N)c3c2CSCC3)cc1,[M+H]+,313385,313387,335.15765,150,20.0,Cc1ccc(-c2cc(N3CCCC3)c(C#N)c3c2CSCC3)cc1,9 +pos,val,3566,POS-C024115,Cc1ccc(-c2cc3c(N4CCC(C(=O)NC(C)C)CC4)nccn3n2)c(C)c1,[M+H]+,358972,358974,392.24449,6,45.0,Cc1ccc(-c2cc3c(N4CCC(C(=O)NC(C)C)CC4)nccn3n2)c(C)c1,7 +pos,val,3567,POS-C024116,Cc1ccc(-c2cc3c(N4CCCC(C(=O)NCC5CC5)C4)nccn3n2)c(C)c1,[M+H]+,369528,369530,404.24449,6,20.0,Cc1ccc(-c2cc3c(N4CCCC(C(=O)NCC5CC5)C4)nccn3n2)c(C)c1,7 +pos,val,3568,POS-C024117,Cc1ccc(-c2cc3c4nnc(CCC(=O)N5CCN(C6CCCCC6)CC5)n4ccn3n2)cc1C,[M+H]+,553161,553163,486.29758,10,60.0,Cc1ccc(-c2cc3c4nnc(CCC(=O)N5CCN(C6CCCCC6)CC5)n4ccn3n2)cc1C,4 +pos,val,3569,POS-C024120,Cc1ccc(-c2cc3ncc(-c4ccc(Cl)cc4)c(N)n3n2)cc1,[M+H]+,532584,532586,335.1058,82,20.0,Cc1ccc(-c2cc3ncc(-c4ccc(Cl)cc4)c(N)n3n2)cc1,6 +pos,val,3570,POS-C024129,Cc1ccc(-c2ccc(C(=O)NCCC(=O)N(C)C)c(F)c2)cc1C,[M+H]+,288994,288996,343.18163,10,60.0,Cc1c(C)cc(-c2cc(F)c(C(=O)NCCC(=O)N(C)C)cc2)cc1,7 +pos,val,3571,POS-C024138,Cc1ccc(-c2ccc(OCC(=O)Nc3cccc(C)c3)cc2)cc1,[M+H]+,333142,333144,332.1645,30,60.0,Cc1ccc(-c2ccc(OCC(=O)Nc3cccc(C)c3)cc2)cc1,7 +pos,val,3572,POS-C024140,Cc1ccc(-c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1,[M+H]+,263311,263313,330.15223,27,20.0,Cc1ccc(-c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1,4 +pos,val,3573,POS-C024142,Cc1ccc(-c2ccc(SCC(=O)N3CCCCC3)nn2)c(C)c1,[M+H]+,262586,262588,342.16346,15,20.0,Cc1ccc(-c2ccc(SCC(=O)N3CCCCC3)nn2)c(C)c1,4 +pos,val,3574,POS-C024161,Cc1ccc(-c2csc3c(=O)n(Cc4ccccn4)cnc23)cc1,[M+H]+,240399,240401,334.10086,9,20.0,Cc1ccc(-c2csc3c2ncn(Cc2ccccn2)c3=O)cc1,15 +pos,val,3575,POS-C024168,Cc1ccc(-c2nc(C#N)c(NCCCN3CCOCC3)o2)cc1,[M+H]+,225479,225481,327.18155,20,20.0,Cc1ccc(-c2nc(C#N)c(NCCCN3CCOCC3)o2)cc1,4 +pos,val,3576,POS-C024169,Cc1ccc(-c2nc(C(=O)N3CCCCC3C)cs2)n1C,[M+H]+,146093,146095,304.14781,17,20.0,Cc1ccc(-c2nc(C(=O)N3CCCCC3C)cs2)n1C,7 +pos,val,3577,POS-C024170,Cc1ccc(-c2nc(C(=O)NCC(N)C3CC3)cs2)o1,[M+H]+,68836,68838,292.11142,84,20.0,Cc1ccc(-c2nc(C(=O)NCC(N)C3CC3)cs2)o1,4 +pos,val,3578,POS-C024173,Cc1ccc(-c2nc(C(=O)O)cs2)o1,[M+H]+,444991,444993,210.02194,13,20.0,Cc1ccc(-c2nc(C(=O)O)cs2)o1,7 +pos,val,3579,POS-C024190,Cc1ccc(-c2nc3ccc(-c4nc5ccc(N6CCN(C)CC6)cc5[nH]4)cc3[nH]2)cc1,[M+H]+,385521,385523,423.22917,4,20.0,Cc1ccc(-c2nc3c(cc(-c4nc5c(cc(N6CCN(C)CC6)cc5)[nH]4)cc3)[nH]2)cc1,4 +pos,val,3580,POS-C024191,Cc1ccc(-c2nc3ccccc3c(=O)n2CCCn2ccnc2)cc1,[M+H]+,308950,308952,345.17099,15,20.0,Cc1ccc(-c2nc3ccccc3c(=O)n2CCCn2ccnc2)cc1,15 +pos,val,3581,POS-C024192,Cc1ccc(-c2nc3cnccn3c2NCCC(=O)NC(C)c2ccccn2)cc1,[M+H]+,354053,354055,401.20844,32,45.0,Cc1ccc(-c2nc3cnccn3c2NCCC(=O)NC(C)c2ccccn2)cc1,7 +pos,val,3582,POS-C024196,Cc1ccc(-c2nc3nc4c(c(N5CCCC5)n3n2)CCC4)cc1,[M+H]+,534481,534483,320.18697,9,15.0,Cc1ccc(-c2nc3nc4c(c(N5CCCC5)n3n2)CCC4)cc1,4 +pos,val,3583,POS-C024209,Cc1ccc(-c2nn3cnnc3s2)cc1NC(=O)c1cccnc1,[M+H]+,515558,515560,337.08661,100,20.0,Cc1c(NC(=O)c2cnccc2)cc(-c2nn3cnnc3s2)cc1,9 +pos,val,3584,POS-C024213,Cc1ccc(-c2nnc(C)c(NCc3ccc4c(c3)OCO4)n2)cc1,[M+H]+,247097,247099,335.15025,5,60.0,Cc1ccc(-c2nnc(C)c(NCc3ccc4c(c3)OCO4)n2)cc1,6 +pos,val,3585,POS-C024220,Cc1ccc(-c2nnc(N3CCCC3)c3ccccc23)cc1C,[M+H]+,284761,284763,304.18082,150,60.0,Cc1ccc(-c2nnc(N3CCCC3)c3ccccc23)cc1C,5 +pos,val,3586,POS-C024221,Cc1ccc(-c2nnc(NC(=O)c3ccc(Br)s3)o2)cc1,[M+H]+,55064,55066,363.97499,3,20.0,Cc1ccc(-c2nnc(NC(=O)c3ccc(Br)s3)o2)cc1,3 +pos,val,3587,POS-C024233,Cc1ccc(-c2nnn(CC(=O)NC3CCCC34CCOCC4)n2)cc1,[M+H]+,267663,267665,356.2081,31,20.0,Cc1ccc(-c2nn(CC(=O)NC3CCCC34CCOCC4)nn2)cc1,4 +pos,val,3588,POS-C024239,Cc1ccc(-c2noc(C3CC(=O)N(Cc4ccco4)C3)n2)cc1,[M+H]+,207379,207381,324.13427,26,60.0,Cc1ccc(-c2noc(C3CC(=O)N(Cc4ccco4)C3)n2)cc1,4 +pos,val,3589,POS-C024241,Cc1ccc(-c2noc(C3CCN(S(C)(=O)=O)CC3)n2)c(=O)[nH]1,[M+H]+,454788,454790,339.11215,18,30.0,Cc1ccc(-c2noc(C3CCN(S(C)(=O)=O)CC3)n2)c(=O)[nH]1,7 +pos,val,3590,POS-C024242,Cc1ccc(-c2noc(CCC3CCNC3)n2)cc1F,[M+H]+,98779,98781,276.15067,20,20.0,Cc1c(F)cc(-c2noc(CCC3CCNC3)n2)cc1,7 +pos,val,3591,POS-C024243,Cc1ccc(-c2noc(CCN3CCN(C(C)C)CC3)n2)cc1,[M+H]+,531674,531676,315.21794,18,60.0,Cc1ccc(-c2noc(CCN3CCN(C(C)C)CC3)n2)cc1,6 +pos,val,3592,POS-C024247,Cc1ccc(-c2nocc2CCC(=O)NCc2cccs2)cc1,[M+H]+,210062,210064,327.11617,28,60.0,Cc1ccc(-c2nocc2CCC(=O)NCc2cccs2)cc1,4 +pos,val,3593,POS-C024250,Cc1ccc(-c2ocnc2C(=O)Nc2cc(C)nc(C)c2)cc1,[M+H]+,206804,206806,308.13935,21,45.0,Cc1ccc(-c2c(C(=O)Nc3cc(C)nc(C)c3)nco2)cc1,7 +pos,val,3594,POS-C024256,Cc1ccc(-n2[nH]c(C)c(N=Nc3cccc(-c4cccc(C(=O)O)c4)c3O)c2=O)cc1C,[M+H]+,374534,374536,443.17138,18,30.0,Cc1c(C)cc(-n2[nH]c(C)c(N=Nc3cccc(-c4cc(C(=O)O)ccc4)c3O)c2=O)cc1,14 +pos,val,3595,POS-C024275,Cc1ccc(-n2cc(C(=O)O)ccc2=O)cc1C,[M+H]+,453740,453742,244.09682,104,20.0,Cc1c(C)cc(-n2cc(C(=O)O)ccc2=O)cc1,5 +pos,val,3596,POS-C024277,Cc1ccc(-n2cc(C3=CCN(CC(=O)NC4CCN(Cc5ccccc5)CC4)CC3)cn2)cc1,[M+H]+,497871,497873,470.29144,44,30.0,Cc1ccc(-n2cc(C3=CCN(CC(=O)NC4CCN(Cc5ccccc5)CC4)CC3)cn2)cc1,4 +pos,val,3597,POS-C024288,Cc1ccc(-n2ccnc2N2CCN(C(=O)c3cc(=O)c4ccccc4o3)CC2)cc1,[M+H]+,548804,548806,415.17647,55,60.0,Cc1ccc(-n2ccnc2N2CCN(C(=O)c3cc(=O)c4ccccc4o3)CC2)cc1,5 +pos,val,3598,POS-C024297,Cc1ccc(-n2nc(C(=O)O)cc2C)cc1,[M+H]+,24117,24119,217.09715,13,20.0,Cc1ccc(-n2nc(C(=O)O)cc2C)cc1,5 +pos,val,3599,POS-C024300,Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)cc2)cc1,[M+H]+,395635,395637,478.28127,5,20.0,Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)cc2)cc1,4 +pos,val,3600,POS-C024301,Cc1ccc(-n2nc(C)c(S(=O)(=O)N3CCC(C(=O)NCc4cccs4)CC3)c2C)cc1,[M+H]+,357936,357938,473.16756,43,30.0,Cc1ccc(-n2nc(C)c(S(=O)(=O)N3CCC(C(=O)NCc4cccs4)CC3)c2C)cc1,4 +pos,val,3601,POS-C024317,Cc1ccc(-n2ncc3c(C)nnc(SCC(=O)N4CCOCC4)c32)cc1,[M+H]+,257296,257298,384.14887,114,20.0,Cc1ccc(-n2ncc3c(C)nnc(SCC(=O)N4CCOCC4)c32)cc1,4 +pos,val,3602,POS-C024320,Cc1ccc(-n2ncc3c2ncn2nc(C4CCCO4)nc32)cc1Cl,[M+H]+,161482,161484,355.10686,17,45.0,Cc1c(Cl)cc(-n2ncc3c2ncn2nc(C4CCCO4)nc32)cc1,6 +pos,val,3603,POS-C024324,Cc1ccc(-n2nnc(C(=O)NCc3cccnc3)c2C)c(C)c1,[M+H]+,214869,214871,322.16624,67,20.0,Cc1ccc(-n2nnc(C(=O)NCc3cccnc3)c2C)c(C)c1,4 +pos,val,3604,POS-C024326,Cc1ccc(-n2nnc(C(=O)O)c2C(C)C)cc1,[M+H]+,43414,43416,246.1237,19,15.0,Cc1ccc(-n2nnc(C(=O)O)c2C(C)C)cc1,7 +pos,val,3605,POS-C024330,Cc1ccc(-n2nnc(CC(=O)O)c2C)cc1,[M+H]+,25440,25442,232.10805,150,20.0,Cc1ccc(-n2nnc(CC(=O)O)c2C)cc1,7 +pos,val,3606,POS-C024339,Cc1ccc(-n2nnnc2CN2CCN(C(=O)C(C)(C)C)CC2)cc1,[M+H]+,531846,531848,343.22409,34,20.0,Cc1ccc(-n2nnnc2CN2CCN(C(=O)C(C)(C)C)CC2)cc1,4 +pos,val,3607,POS-C024341,Cc1ccc(-n2nnnc2CN2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)cc1,[M+H]+,284045,284047,446.12574,19,20.0,Cc1ccc(-n2nnnc2CN2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)cc1,4 +pos,val,3608,POS-C024356,Cc1ccc(/C=C2\C(=O)C3(C)CCC2C3(C)C)cc1,[M+H]+,226512,226514,255.17434,46,20.0,Cc1ccc(/C=C2\C(=O)C3(C)CCC2C3(C)C)cc1,4 +pos,val,3609,POS-C024364,Cc1ccc(/C=N/NC(=O)c2ccccc2Oc2ccccc2)o1,[M+H]+,241653,241655,321.12337,30,30.0,Cc1ccc(/C=N/NC(=O)c2ccccc2Oc2ccccc2)o1,7 +pos,val,3610,POS-C024376,Cc1ccc(=O)n(CC2CN(C(=O)Cc3ccc(Cl)cc3)C2)n1,[M+H]+,523559,523561,332.11603,18,20.0,Cc1ccc(=O)n(CC2CN(C(=O)Cc3ccc(Cl)cc3)C2)n1,6 +pos,val,3611,POS-C024385,Cc1ccc(Br)c(C(=O)N2CCC(C(=O)N(C)c3ccccc3)C2)c1,[M+H]+,284009,284011,401.08592,41,20.0,Cc1cc(C(=O)N2CCC(C(=O)N(C)c3ccccc3)C2)c(Br)cc1,7 +pos,val,3612,POS-C024386,Cc1ccc(Br)c(S(=O)(=O)N(C)C2CCCc3nc(C)sc32)c1,[M+H]+,136508,136510,415.01441,91,20.0,Cc1cc(S(=O)(=O)N(C)C2CCCc3c2sc(C)n3)c(Br)cc1,7 +pos,val,3613,POS-C024398,Cc1ccc(C(=O)C(OC(=O)c2ccncc2)c2ccccc2)cc1,[M+H]+,304602,304604,332.12812,19,20.0,Cc1ccc(C(=O)C(OC(=O)c2ccncc2)c2ccccc2)cc1,7 +pos,val,3614,POS-C024416,Cc1ccc(C(=O)CSc2nnc3ccc4ccccc4n23)cc1C,[M+H]+,481620,481622,348.11651,23,45.0,Cc1ccc(C(=O)CSc2nnc3ccc4ccccc4n23)cc1C,4 +pos,val,3615,POS-C024423,Cc1ccc(C(=O)N(CCCN)[C@@H](c2oc3cc(Cl)ccc3c(=O)c2Cc2ccccc2)C(C)C)cc1,[M+H]+,408793,408795,517.22525,150,20.0,Cc1ccc(C(=O)N(CCCN)[C@@H](c2c(Cc3ccccc3)c(=O)c3c(cc(Cl)cc3)o2)C(C)C)cc1,7 +pos,val,3616,POS-C024432,Cc1ccc(C(=O)N2CCC(C)(C(=O)O)C2)cc1F,[M+H]+,66255,66257,266.1187,6,30.0,Cc1c(F)cc(C(=O)N2CCC(C)(C(=O)O)C2)cc1,7 +pos,val,3617,POS-C024447,Cc1ccc(C(=O)N2CCC(n3ccnc3)CC2)n1C,[M+H]+,514416,514418,273.17099,44,60.0,Cc1ccc(C(=O)N2CCC(n3ccnc3)CC2)n1C,7 +pos,val,3618,POS-C024464,Cc1ccc(C(=O)N2CCN(C(=O)c3ccc(C)c(C)c3)C(C)C2)cc1C,[M+H]+,357636,357638,365.22235,19,60.0,Cc1c(C)cc(C(=O)N2CCN(C(=O)c3cc(C)c(C)cc3)C(C)C2)cc1,4 +pos,val,3619,POS-C024475,Cc1ccc(C(=O)NC(=S)N2CCCC2)cc1Br,[M+H]+,451586,451588,327.01612,29,20.0,Cc1ccc(C(=O)NC(=S)N2CCCC2)cc1Br,9 +pos,val,3620,POS-C024476,Cc1ccc(C(=O)NC(=S)Nc2nc(C)cc(C)n2)c(Cl)c1,[M+H]+,456862,456864,335.07279,27,60.0,Cc1ccc(C(=O)NC(=S)Nc2nc(C)cc(C)n2)c(Cl)c1,4 +pos,val,3621,POS-C024491,Cc1ccc(C(=O)NCC(C)(C)CNC(=O)c2ccc(C)o2)o1,[M+H]+,187281,187283,319.16523,16,60.0,Cc1ccc(C(=O)NCC(C)(C)CNC(=O)c2ccc(C)o2)o1,12 +pos,val,3622,POS-C024496,Cc1ccc(C(=O)NCC2(O)CCCCCC2)n1C,[M+H]+,113510,113512,265.19105,49,60.0,Cc1ccc(C(=O)NCC2(O)CCCCCC2)n1C,4 +pos,val,3623,POS-C024502,Cc1ccc(C(=O)NCCCNC(=O)Cc2ccccc2)cn1,[M+H]+,530604,530606,312.17065,16,30.0,Cc1ccc(C(=O)NCCCNC(=O)Cc2ccccc2)cn1,7 +pos,val,3624,POS-C024510,Cc1ccc(C(=O)NCCNC(=O)c2cccs2)cc1C,[M+H]+,134773,134775,303.11617,34,20.0,Cc1ccc(C(=O)NCCNC(=O)c2cccs2)cc1C,7 +pos,val,3625,POS-C024530,Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12,[M+H]+,402069,402071,533.22712,7,20.0,Cc1c(C#Cc2cnc3cccnn23)cc(C(=O)Nc2cc(C(F)(F)F)c(CN3CCN(C)CC3)cc2)cc1,20 +pos,val,3626,POS-C024532,Cc1ccc(C(=O)Nc2ccc(Oc3cc4cnn(C)c4cc3-c3cn[nH]c3)c(F)c2)c(=O)n1-c1ccc(F)cc1,[M+H]+,404927,404929,553.17942,150,20.0,Cc1ccc(C(=O)Nc2cc(F)c(Oc3c(-c4c[nH]nc4)cc4c(c3)cnn4C)cc2)c(=O)n1-c1ccc(F)cc1,7 +pos,val,3627,POS-C024534,Cc1ccc(C(=O)Nc2ccc(SCc3cccnc3)nn2)cc1,[M+H]+,204915,204917,337.11176,10,20.0,Cc1ccc(C(=O)Nc2ccc(SCc3cccnc3)nn2)cc1,7 +pos,val,3628,POS-C024537,Cc1ccc(C(=O)Nc2cccc(C(=O)OCC(=O)c3cccs3)c2)cc1,[M+H]+,304711,304713,380.0951,26,60.0,Cc1ccc(C(=O)Nc2cccc(C(=O)OCC(=O)c3cccs3)c2)cc1,4 +pos,val,3629,POS-C024540,Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C,[M+H]+,383326,383328,504.17542,85,60.0,Cc1c(Nc2c3cnn(C)c3nc(-c3cnccc3)n2)cc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1,7 +pos,val,3630,POS-C024547,Cc1ccc(C(=O)Nc2cnc(-c3cccc(Cl)c3)nc2)s1,[M+H]+,117203,117205,330.04624,24,60.0,Cc1ccc(C(=O)Nc2cnc(-c3cccc(Cl)c3)nc2)s1,7 +pos,val,3631,POS-C024551,Cc1ccc(C(=O)Nc2nccs2)cc1S(=O)(=O)N1CCCC1,[M+H]+,458345,458347,352.07841,40,30.0,Cc1c(S(=O)(=O)N2CCCC2)cc(C(=O)Nc2nccs2)cc1,7 +pos,val,3632,POS-C024560,Cc1ccc(C(=O)O)cc1CN,[M+H]+,440382,440384,166.08625,33,15.0,Cc1c(CN)cc(C(=O)O)cc1,4 +pos,val,3633,POS-C024562,Cc1ccc(C(=O)O)cc1NC(=O)COCC1CC1,[M+H]+,70272,70274,264.12303,37,20.0,Cc1c(NC(=O)COCC2CC2)cc(C(=O)O)cc1,4 +pos,val,3634,POS-C024567,Cc1ccc(C(=O)O)cc1S(=O)(=O)N1CCCCC1,[M+H]+,48149,48151,284.0951,17,60.0,Cc1c(S(=O)(=O)N2CCCCC2)cc(C(=O)O)cc1,4 +pos,val,3635,POS-C024579,Cc1ccc(C(=O)c2cnc3cc4c(cc3c2N2CCOCC2)OCO4)cc1C,[M+H]+,351023,351025,391.16523,150,20.0,Cc1c(C)cc(C(=O)c2c(N3CCOCC3)c3cc4c(cc3nc2)OCO4)cc1,4 +pos,val,3636,POS-C024598,Cc1ccc(C(C)C)c(OCCSc2nc3ncnc(N)c3[nH]2)c1,[M+H]+,184962,184964,344.15396,59,60.0,Cc1ccc(C(C)C)c(OCCSc2nc3ncnc(N)c3[nH]2)c1,7 +pos,val,3637,POS-C024615,Cc1ccc(C(CNC(=O)c2ccco2)N2CCOCC2)cc1,[M+H]+,224499,224501,315.17032,95,20.0,Cc1ccc(C(CNC(=O)c2ccco2)N2CCOCC2)cc1,8 +pos,val,3638,POS-C024616,Cc1ccc(C(CNC(=O)c2cnn(C)c2C2CC2)N2CCCC2)o1,[M+H]+,269036,269038,343.21285,23,20.0,Cc1ccc(C(CNC(=O)c2c(C3CC3)n(C)nc2)N2CCCC2)o1,6 +pos,val,3639,POS-C024626,Cc1ccc(C(O)=C2C(=O)C(=O)N(C3CCS(=O)(=O)C3)C2c2ccccc2F)cc1,[M+H]+,331340,331342,430.1119,126,20.0,Cc1ccc(C(O)=C2C(=O)C(=O)N(C3CCS(=O)(=O)C3)C2c2ccccc2F)cc1,4 +pos,val,3640,POS-C024643,Cc1ccc(C)c(-n2ncc(Nc3nc4c(cnn4C)c(=O)[nH]3)c2C)c1,[M+H]+,529849,529851,350.17238,24,60.0,Cc1cc(-n2ncc(Nc3nc4c(cnn4C)c(=O)[nH]3)c2C)c(C)cc1,7 +pos,val,3641,POS-C024656,Cc1ccc(C)c(C(=O)NCC2CCCn3cc(C)nc32)c1,[M+H]+,227287,227289,298.19139,25,60.0,Cc1cc(C(=O)NCC2CCCn3cc(C)nc23)c(C)cc1,7 +pos,val,3642,POS-C024665,Cc1ccc(C)c(C2CCCN2C(=O)Nc2cnns2)c1,[M+H]+,101124,101126,303.12741,43,60.0,Cc1cc(C2CCCN2C(=O)Nc2cnns2)c(C)cc1,7 +pos,val,3643,POS-C024666,Cc1ccc(C)c(CN2C(=O)C(O)(CC(=O)c3ccc4c(c3)OCCO4)c3ccccc32)c1,[M+H]+,391540,391542,444.18055,22,60.0,Cc1ccc(C)c(CN2C(=O)C(O)(CC(=O)c3ccc4c(c3)OCCO4)c3ccccc32)c1,7 +pos,val,3644,POS-C024670,Cc1ccc(C)c(CN2CCN(S(=O)(=O)C3CC3)CC2)c1,[M+H]+,521099,521101,309.16312,46,20.0,Cc1ccc(C)c(CN2CCN(S(=O)(=O)C3CC3)CC2)c1,4 +pos,val,3645,POS-C024680,Cc1ccc(C)c(CSc2nc(=O)c(C#N)c(C3CCCC3)[nH]2)c1,[M+H]+,256626,256628,340.14781,4,30.0,Cc1cc(CSc2nc(=O)c(C#N)c(C3CCCC3)[nH]2)c(C)cc1,4 +pos,val,3646,POS-C024684,Cc1ccc(C)c(Cn2nc3c(S(=O)(=O)N4CCCCCC4)cccn3c2=O)c1,[M+H]+,322073,322075,415.17984,6,30.0,Cc1ccc(C)c(Cn2nc3c(S(=O)(=O)N4CCCCCC4)cccn3c2=O)c1,4 +pos,val,3647,POS-C024686,Cc1ccc(C)c(Cn2nnc(C(=O)Nc3cccc(C)c3C)c2N)c1,[M+H]+,290370,290372,350.19754,38,20.0,Cc1ccc(C)c(Cn2nnc(C(=O)Nc3cccc(C)c3C)c2N)c1,12 +pos,val,3648,POS-C024692,Cc1ccc(C)c(N2CCN(C(=O)c3cc(C4CC4)ncn3)CC2)c1,[M+H]+,539903,539905,337.20229,8,20.0,Cc1ccc(C)c(N2CCN(C(=O)c3cc(C4CC4)ncn3)CC2)c1,4 +pos,val,3649,POS-C024699,Cc1ccc(C)c(NC(=O)C2CC(=O)OC23CCCCC3)c1,[M+H]+,531293,531295,302.17507,50,60.0,Cc1ccc(C)c(NC(=O)C2CC(=O)OC23CCCCC3)c1,4 +pos,val,3650,POS-C024704,Cc1ccc(C)c(NC(=O)CSc2nc(C)c3c(n2)CCCC3)c1,[M+H]+,262589,262591,342.16346,32,60.0,Cc1ccc(C)c(NC(=O)CSc2nc(C)c3c(n2)CCCC3)c1,4 +pos,val,3651,POS-C024724,Cc1ccc(C)c(OCC(=O)NCc2sc(-c3cccs3)nc2C)c1,[M+H]+,252449,252451,373.1039,16,20.0,Cc1cc(OCC(=O)NCc2c(C)nc(-c3cccs3)s2)c(C)cc1,15 +pos,val,3652,POS-C024734,Cc1ccc(C)c(S(=O)(=O)N2CC(Nc3ncccn3)C2)c1,[M+H]+,100359,100361,319.12232,35,45.0,Cc1ccc(C)c(S(=O)(=O)N2CC(Nc3ncccn3)C2)c1,7 +pos,val,3653,POS-C024743,Cc1ccc(C)c(S(=O)(=O)N2CCn3nc4c(c3C2)CCC4)c1,[M+H]+,525555,525557,332.14272,39,60.0,Cc1ccc(C)c(S(=O)(=O)N2CCn3nc4c(c3C2)CCC4)c1,7 +pos,val,3654,POS-C024749,Cc1ccc(C)c(S(=O)(=O)NCCNc2ccc(-n3cccc3)nn2)c1,[M+H]+,222222,222224,372.14887,120,20.0,Cc1cc(S(=O)(=O)NCCNc2nnc(-n3cccc3)cc2)c(C)cc1,7 +pos,val,3655,POS-C024761,Cc1ccc(C)c2sc(N3CCN(C(=O)c4ccc(S(=O)(=O)N5CCCC5)cc4)CC3)nc12,[M+H]+,368964,368966,485.16756,10,45.0,Cc1ccc(C)c2sc(N3CCN(C(=O)c4ccc(S(=O)(=O)N5CCCC5)cc4)CC3)nc12,4 +pos,val,3656,POS-C024766,Cc1ccc(C)n1-c1sccc1C(=O)NCCS(N)(=O)=O,[M+H]+,47117,47119,328.07841,150,20.0,Cc1ccc(C)n1-c1c(C(=O)NCCS(N)(=O)=O)ccs1,4 +pos,val,3657,POS-C024771,Cc1ccc(C2(C(=O)O)CCNCC2)cc1,[M+H]+,452190,452192,220.13321,142,20.0,Cc1ccc(C2(C(=O)O)CCNCC2)cc1,7 +pos,val,3658,POS-C024772,Cc1ccc(C2(C)CC(C)(C)N(C(=O)CN3C(=O)CCC3=O)c3ccccc32)cc1,[M+H]+,378747,378749,405.21727,36,30.0,Cc1ccc(C2(C)CC(C)(C)N(C(=O)CN3C(=O)CCC3=O)c3ccccc32)cc1,4 +pos,val,3659,POS-C024781,Cc1ccc(C2C(C)CCCN2CC(=O)O)cc1,[M+H]+,109338,109340,248.1645,53,20.0,Cc1ccc(C2C(C)CCCN2CC(=O)O)cc1,7 +pos,val,3660,POS-C024782,Cc1ccc(C2C3C(=O)N(c4c(C)cc(C)cc4C)C(=O)C3N3CCCN23)cc1,[M+H]+,368027,368029,390.2176,150,20.0,Cc1ccc(C2C3C(=O)N(c4c(C)cc(C)cc4C)C(=O)C3N3CCCN23)cc1,7 +pos,val,3661,POS-C024788,Cc1ccc(C2CC(c3ccccc3)=NN2C(=O)c2ccc(F)cc2)o1,[M+H]+,304167,304169,349.13468,23,60.0,Cc1ccc(C2CC(c3ccccc3)=NN2C(=O)c2ccc(F)cc2)o1,4 +pos,val,3662,POS-C024795,Cc1ccc(C2COCCN2C(=O)c2c[nH]c(=O)c3ccccc23)o1,[M+H]+,246512,246514,339.13393,20,20.0,Cc1ccc(C2COCCN2C(=O)c2c[nH]c(=O)c3ccccc23)o1,4 +pos,val,3663,POS-C024804,Cc1ccc(CC(=O)N2CCCC(c3n[nH]c(=O)[nH]3)C2)cc1O,[M+H]+,143673,143675,317.16082,33,60.0,Cc1c(O)cc(CC(=O)N2CCCC(c3n[nH]c(=O)[nH]3)C2)cc1,4 +pos,val,3664,POS-C024812,Cc1ccc(CC(=O)NCc2c(C(=O)O)sc3ccccc23)o1,[M+H]+,163008,163010,330.07945,49,60.0,Cc1ccc(CC(=O)NCc2c(C(=O)O)sc3ccccc23)o1,4 +pos,val,3665,POS-C024822,Cc1ccc(CC(N)C(=O)O)cc1C,[M+H]+,16840,16842,194.11755,53,60.0,Cc1c(C)cc(CC(N)C(=O)O)cc1,7 +pos,val,3666,POS-C024824,Cc1ccc(CC2CCCN2C(=O)NC2CCCc3nc(C)ncc32)cc1,[M+H]+,343257,343259,365.23359,150,20.0,Cc1ccc(CC2CCCN2C(=O)NC2CCCc3nc(C)ncc32)cc1,7 +pos,val,3667,POS-C024825,Cc1ccc(CC2CCN(C(=O)c3ccc(C4(C)NC(=O)NC4=O)cc3)CC2)cc1C,[M+H]+,379476,379478,420.22817,126,20.0,Cc1c(C)cc(CC2CCN(C(=O)c3ccc(C4(C)NC(=O)NC4=O)cc3)CC2)cc1,7 +pos,val,3668,POS-C024826,Cc1ccc(CCC(=O)N2CC(Nc3ncccn3)C2)cc1F,[M+H]+,174927,174929,315.16156,12,20.0,Cc1ccc(CCC(=O)N2CC(Nc3ncccn3)C2)cc1F,7 +pos,val,3669,POS-C024827,Cc1ccc(CCC(=O)N2CCC(Oc3nccs3)C2)cc1F,[M+H]+,468601,468603,335.1224,18,20.0,Cc1ccc(CCC(=O)N2CCC(Oc3nccs3)C2)cc1F,7 +pos,val,3670,POS-C024830,Cc1ccc(CCCO)c(NCc2ccc3nc(NCCCN4CCOCC4)n(Cc4nc(C)ccc4O)c3c2)c1,[M+H]+,411245,411247,559.33911,15,60.0,Cc1cc(NCc2cc3c(cc2)nc(NCCCN2CCOCC2)n3Cc2c(O)ccc(C)n2)c(CCCO)cc1,23 +pos,val,3671,POS-C024836,Cc1ccc(CN(C)C(=O)c2cc(C(C)C)[nH]n2)o1,[M+H]+,73438,73440,262.155,118,20.0,Cc1ccc(CN(C)C(=O)c2n[nH]c(C(C)C)c2)o1,4 +pos,val,3672,POS-C024840,Cc1ccc(CN2CC(C(=O)CNc3ccc(F)cc3)CC2=O)cc1,[M+H]+,284451,284453,341.16598,13,60.0,Cc1ccc(CN2CC(C(=O)CNc3ccc(F)cc3)CC2=O)cc1,4 +pos,val,3673,POS-C024843,Cc1ccc(CN2CC(C(=O)O)CC2=O)cc1,[M+H]+,44434,44436,234.11247,24,30.0,Cc1ccc(CN2CC(C(=O)O)CC2=O)cc1,7 +pos,val,3674,POS-C024844,Cc1ccc(CN2CCCCC2c2nc(-c3ccncc3)no2)cc1,[M+H]+,539534,539536,335.18664,19,60.0,Cc1ccc(CN2CCCCC2c2nc(-c3ccncc3)no2)cc1,4 +pos,val,3675,POS-C024850,Cc1ccc(CNC(=O)C2(C)CCCN(C(=O)c3cccc(Br)c3)C2)cc1,[M+H]+,545509,545511,429.11722,21,20.0,Cc1ccc(CNC(=O)C2(C)CCCN(C(=O)c3cccc(Br)c3)C2)cc1,7 +pos,val,3676,POS-C024865,Cc1ccc(CNC(=O)CN2CCN(c3ccccc3)CC2)cc1,[M+H]+,294597,294599,324.20704,41,60.0,Cc1ccc(CNC(=O)CN2CCN(c3ccccc3)CC2)cc1,7 +pos,val,3677,POS-C024872,Cc1ccc(CNC(=O)NC2CCC3(CCOCC3)CC2)c(=O)n1C,[M+H]+,271932,271934,348.22817,12,60.0,Cc1ccc(CNC(=O)NC2CCC3(CCOCC3)CC2)c(=O)n1C,7 +pos,val,3678,POS-C024878,Cc1ccc(CNC(=O)c2cc(C(C)C)n3nccc3n2)cc1,[M+H]+,218427,218429,309.17099,26,60.0,Cc1ccc(CNC(=O)c2cc(C(C)C)n3nccc3n2)cc1,7 +pos,val,3679,POS-C024882,Cc1ccc(CNC(=O)c2ccc(-c3cncnc3)nc2)cc1C,[M+H]+,246866,246868,319.15534,22,45.0,Cc1ccc(CNC(=O)c2ccc(-c3cncnc3)nc2)cc1C,4 +pos,val,3680,POS-C024885,Cc1ccc(CNC(=O)c2cccc(CNC(=O)Nc3ccc4c(c3)CCC(=O)N4C)c2)cc1,[M+H]+,496877,496879,457.22342,5,45.0,Cc1ccc(CNC(=O)c2cccc(CNC(=O)Nc3cc4c(cc3)N(C)C(=O)CC4)c2)cc1,7 +pos,val,3681,POS-C024907,Cc1ccc(CSC2=Nc3ccccc3C3=NC(CC(=O)NCc4cccs4)C(=O)N23)c(C)c1,[M+H]+,550914,550916,489.14134,24,20.0,Cc1cc(C)c(CSC2=Nc3ccccc3C3=NC(CC(=O)NCc4cccs4)C(=O)N23)cc1,7 +pos,val,3682,POS-C024924,Cc1ccc(Cc2noc(CN3CCCCC3c3nc(C)no3)n2)cc1,[M+H]+,535274,535276,354.19245,15,15.0,Cc1ccc(Cc2noc(CN3CCCCC3c3nc(C)no3)n2)cc1,7 +pos,val,3683,POS-C024927,Cc1ccc(Cl)c(OCC(O)CNC(C)(C)C)c1,[M+H]+,77710,77712,272.14118,18,20.0,Cc1cc(OCC(O)CNC(C)(C)C)c(Cl)cc1,7 +pos,val,3684,POS-C024931,Cc1ccc(Cl)c2sc(NC(=O)C3=COCCO3)nc12,[M+H]+,36562,36564,311.02517,64,20.0,Cc1ccc(Cl)c2sc(NC(=O)C3=COCCO3)nc12,7 +pos,val,3685,POS-C024939,Cc1ccc(Cl)cc1N1CCN(C(=O)N2CCCC2)CC1,[M+H]+,520513,520515,308.15242,10,60.0,Cc1ccc(Cl)cc1N1CCN(C(=O)N2CCCC2)CC1,7 +pos,val,3686,POS-C024954,Cc1ccc(Cl)cc1NC(=O)c1ccnc(OC2CCOC2)c1,[M+H]+,166247,166249,333.10005,92,20.0,Cc1c(NC(=O)c2cc(OC3CCOC3)ncc2)cc(Cl)cc1,4 +pos,val,3687,POS-C024955,Cc1ccc(Cl)cc1NC(=O)c1csc2c1CCCC2,[M+H]+,126029,126031,306.07139,25,60.0,Cc1ccc(Cl)cc1NC(=O)c1csc2c1CCCC2,7 +pos,val,3688,POS-C024958,Cc1ccc(Cl)cc1S(=O)(=O)N(C)C1CN(c2cc3c(nn2)CCC3)C1,[M+H]+,220229,220231,393.11465,16,20.0,Cc1c(S(=O)(=O)N(C)C2CN(c3nnc4CCCc4c3)C2)cc(Cl)cc1,7 +pos,val,3689,POS-C024970,Cc1ccc(Cn2cccc(NC(=O)CC3(O)CCCCC3)c2=O)cc1,[M+H]+,321607,321609,355.20162,12,30.0,Cc1ccc(Cn2cccc(NC(=O)CC3(O)CCCCC3)c2=O)cc1,4 +pos,val,3690,POS-C024976,Cc1ccc(F)c(C(=O)NCC(C)(O)C(=O)O)c1,[M+H]+,26637,26639,256.09796,30,20.0,Cc1cc(C(=O)NCC(C)(O)C(=O)O)c(F)cc1,4 +pos,val,3691,POS-C024978,Cc1ccc(F)c(N2C(=O)NC(C)(Cn3cccn3)C2=O)c1,[M+H]+,90116,90118,303.12518,18,20.0,Cc1cc(N2C(=O)NC(C)(Cn3cccn3)C2=O)c(F)cc1,7 +pos,val,3692,POS-C024981,Cc1ccc(F)c(OCC(=O)N2CCOC3CCCCC32)c1,[M+H]+,186425,186427,308.16565,22,30.0,Cc1cc(OCC(=O)N2CCOC3CCCCC32)c(F)cc1,7 +pos,val,3693,POS-C024983,Cc1ccc(F)cc1C(=O)NC(C)(C)c1cn(C)nn1,[M+H]+,68447,68449,277.14592,94,20.0,Cc1c(C(=O)NC(C)(C)c2cn(C)nn2)cc(F)cc1,4 +pos,val,3694,POS-C024988,Cc1ccc(F)cc1C1(c2noc(CNC(=O)C3CC3)n2)CC1,[M+H]+,170940,170942,316.14558,10,30.0,Cc1c(C2(c3noc(CNC(=O)C4CC4)n3)CC2)cc(F)cc1,7 +pos,val,3695,POS-C025013,Cc1ccc(N2C(=O)N(Cc3ccccc3)S(=O)(=O)c3cccnc32)cc1F,[M+H]+,275304,275306,398.09692,3,60.0,Cc1ccc(N2C(=O)N(Cc3ccccc3)S(=O)(=O)c3cccnc32)cc1F,4 +pos,val,3696,POS-C025016,Cc1ccc(N2CC(C(=O)N/N=C/c3ccc(Br)cc3)CC2=O)c(C)c1,[M+H]+,281114,281116,414.08116,46,60.0,Cc1cc(C)c(N2CC(C(=O)N/N=C/c3ccc(Br)cc3)CC2=O)cc1,4 +pos,val,3697,POS-C025019,Cc1ccc(N2CC(C(=O)N3CCN(c4ncnc5c4nnn5C)CC3)CC2=O)cc1C,[M+H]+,490697,490699,435.22515,6,20.0,Cc1ccc(N2CC(C(=O)N3CCN(c4ncnc5c4nnn5C)CC3)CC2=O)cc1C,4 +pos,val,3698,POS-C025032,Cc1ccc(N2CC(C(=O)Oc3cccc4ccccc34)CC2=O)cc1,[M+H]+,330923,330925,346.14377,47,60.0,Cc1ccc(N2CC(C(=O)Oc3cccc4ccccc34)CC2=O)cc1,7 +pos,val,3699,POS-C025041,Cc1ccc(N2CC(N(C)C(=O)Cc3c(C)noc3C)C2)nn1,[M+H]+,146658,146660,316.1768,34,60.0,Cc1ccc(N2CC(N(C)C(=O)Cc3c(C)noc3C)C2)nn1,6 +pos,val,3700,POS-C025053,Cc1ccc(N2CC(N(C)C(=O)c3noc4c3CCCC4)C2)nn1,[M+H]+,184758,184760,328.1768,29,30.0,Cc1ccc(N2CC(N(C)C(=O)c3noc4c3CCCC4)C2)nn1,7 +pos,val,3701,POS-C025056,Cc1ccc(N2CC(N(C)S(=O)(=O)c3nccn3C)C2)nn1,[M+H]+,452402,452404,323.12847,19,15.0,Cc1ccc(N2CC(N(C)S(=O)(=O)c3nccn3C)C2)nn1,7 +pos,val,3702,POS-C025062,Cc1ccc(N2CC(NC(=O)N3CCCc4ccccc43)CC2=O)cc1,[M+H]+,487462,487464,350.1863,13,20.0,Cc1ccc(N2CC(NC(=O)N3CCCc4ccccc43)CC2=O)cc1,7 +pos,val,3703,POS-C025074,Cc1ccc(N2CCC(C(=O)O)C2=O)cc1C,[M+H]+,44268,44270,234.11247,21,20.0,Cc1c(C)cc(N2CCC(C(=O)O)C2=O)cc1,7 +pos,val,3704,POS-C025076,Cc1ccc(N2CCC(NC(=O)C(C)NC(N)=O)C2=O)cc1,[M+H]+,106643,106645,305.16082,17,15.0,Cc1ccc(N2CCC(NC(=O)C(C)NC(N)=O)C2=O)cc1,4 +pos,val,3705,POS-C025086,Cc1ccc(N2CCCC2)c(C(=O)NC2CCN(C3CCN(C)C3=O)CC2)c1,[M+H]+,346113,346115,385.2598,24,20.0,Cc1cc(C(=O)NC2CCN(C3CCN(C)C3=O)CC2)c(N2CCCC2)cc1,7 +pos,val,3706,POS-C025093,Cc1ccc(N2CCN(C(=O)N3CCOCC3)CC2)c(C)c1,[M+H]+,194366,194368,304.20195,7,20.0,Cc1ccc(N2CCN(C(=O)N3CCOCC3)CC2)c(C)c1,8 +pos,val,3707,POS-C025109,Cc1ccc(N=c2oc3c(Cl)cc(Cl)cc3cc2C(N)=O)cc1,[M+H]+,156372,156374,347.03486,20,60.0,Cc1ccc(N=c2oc3c(Cl)cc(Cl)cc3cc2C(N)=O)cc1,4 +pos,val,3708,POS-C025117,Cc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1cccc(C(=O)O)c1,[M+H]+,361763,361765,453.12565,28,45.0,Cc1c(-c2cc(C(=O)O)ccc2)nc(NC(=O)C2(c3cc4c(cc3)OC(F)(F)O4)CC2)cc1,11 +pos,val,3709,POS-C025120,Cc1ccc(NC(=O)C2C3NC(=S)N(C)C2(C)Oc2ccccc23)c(C)c1,[M+H]+,315657,315659,382.15837,43,30.0,Cc1cc(C)c(NC(=O)C2C3NC(=S)N(C)C2(C)Oc2ccccc23)cc1,4 +pos,val,3710,POS-C025123,Cc1ccc(NC(=O)C2CC2c2ccc(Cl)cc2)cc1C(N)=O,[M+H]+,528393,528395,329.10513,53,60.0,Cc1c(C(N)=O)cc(NC(=O)C2CC2c2ccc(Cl)cc2)cc1,4 +pos,val,3711,POS-C025134,Cc1ccc(NC(=O)CCC(=O)N/N=C/c2cccs2)cc1C,[M+H]+,524107,524109,330.12707,18,15.0,Cc1ccc(NC(=O)CCC(=O)N/N=C/c2cccs2)cc1C,4 +pos,val,3712,POS-C025141,Cc1ccc(NC(=O)CCSc2ccc(Cl)cc2)cc1,[M+H]+,126003,126005,306.07139,103,15.0,Cc1ccc(NC(=O)CCSc2ccc(Cl)cc2)cc1,4 +pos,val,3713,POS-C025149,Cc1ccc(NC(=O)COc2c(C)n(CCO)ccc2=O)nc1,[M+H]+,139207,139209,318.14483,15,20.0,Cc1ccc(NC(=O)COc2c(C)n(CCO)ccc2=O)nc1,15 +pos,val,3714,POS-C025152,Cc1ccc(NC(=O)COc2ccccc2C)cc1NC(=O)C1CC1,[M+H]+,483306,483308,339.17032,28,20.0,Cc1ccc(NC(=O)COc2ccccc2C)cc1NC(=O)C1CC1,7 +pos,val,3715,POS-C025157,Cc1ccc(NC(=O)CSc2ccc(-c3ccc(-n4cccn4)cc3)nn2)c(C)c1,[M+H]+,350279,350281,416.15396,17,15.0,Cc1cc(C)c(NC(=O)CSc2nnc(-c3ccc(-n4cccn4)cc3)cc2)cc1,7 +pos,val,3716,POS-C025158,Cc1ccc(NC(=O)CSc2nc(=O)cc(N)n2-c2ccccc2)cc1,[M+H]+,247132,247134,367.12232,9,30.0,Cc1ccc(NC(=O)CSc2nc(=O)cc(N)n2-c2ccccc2)cc1,7 +pos,val,3717,POS-C025166,Cc1ccc(NC(=O)Cc2csc(NC(=O)C(C)(C)C)n2)cc1Cl,[M+H]+,178537,178539,366.10375,57,20.0,Cc1ccc(NC(=O)Cc2csc(NC(=O)C(C)(C)C)n2)cc1Cl,7 +pos,val,3718,POS-C025179,Cc1ccc(NC(=O)N2CC(c3nc(Cc4ccccc4)no3)C2)cc1,[M+H]+,283166,283168,349.1659,20,20.0,Cc1ccc(NC(=O)N2CC(c3nc(Cc4ccccc4)no3)C2)cc1,4 +pos,val,3719,POS-C025180,Cc1ccc(NC(=O)N2CC(n3c(C(C)C)nc4ccccc43)C2)cc1,[M+H]+,318197,318199,349.20229,26,20.0,Cc1ccc(NC(=O)N2CC(n3c(C(C)C)nc4ccccc43)C2)cc1,4 +pos,val,3720,POS-C025186,Cc1ccc(NC(=O)N2CCC[C@H]2c2ccon2)cc1,[M+H]+,96234,96236,272.13935,114,20.0,Cc1ccc(NC(=O)N2CCC[C@H]2c2nocc2)cc1,4 +pos,val,3721,POS-C025189,Cc1ccc(NC(=O)N2CCOC3(CCOCC3)C2)cc1C,[M+H]+,192637,192639,305.18597,30,30.0,Cc1ccc(NC(=O)N2CCOC3(CCOCC3)C2)cc1C,12 +pos,val,3722,POS-C025196,Cc1ccc(NC(=O)NCC(c2ccc3c(c2)OCO3)N2CCN(C)CC2)cc1,[M+H]+,343418,343420,397.22342,3,20.0,Cc1ccc(NC(=O)NCC(c2cc3c(cc2)OCO3)N2CCN(C)CC2)cc1,7 +pos,val,3723,POS-C025200,Cc1ccc(NC(=O)NCCCn2ncccc2=O)c(C)c1,[M+H]+,519613,519615,301.1659,99,20.0,Cc1ccc(NC(=O)NCCCn2ncccc2=O)c(C)c1,4 +pos,val,3724,POS-C025201,Cc1ccc(NC(=O)NCCNc2ccc(-n3cccn3)nn2)cc1,[M+H]+,177849,177851,338.17238,150,20.0,Cc1ccc(NC(=O)NCCNc2ccc(-n3cccn3)nn2)cc1,4 +pos,val,3725,POS-C025206,Cc1ccc(NC(=O)NNC(=O)c2ccc(Br)cc2)cc1,[M+H]+,86605,86607,348.03422,22,15.0,Cc1ccc(NC(=O)NNC(=O)c2ccc(Br)cc2)cc1,4 +pos,val,3726,POS-C025215,Cc1ccc(NC(=O)Nc2ccccc2)cc1N1CCCC1=O,[M+H]+,473896,473898,310.155,23,30.0,Cc1ccc(NC(=O)Nc2ccccc2)cc1N1CCCC1=O,7 +pos,val,3727,POS-C025221,Cc1ccc(NC(=O)[C@@H](C)N)cc1OCC(F)F,[M+H]+,29035,29037,259.12526,21,20.0,Cc1c(OCC(F)F)cc(NC(=O)[C@@H](C)N)cc1,4 +pos,val,3728,POS-C025227,Cc1ccc(NC(=O)c2cc(C(=O)O)nn2C)cc1,[M+H]+,40378,40380,260.10297,74,20.0,Cc1ccc(NC(=O)c2cc(C(=O)O)nn2C)cc1,4 +pos,val,3729,POS-C025228,Cc1ccc(NC(=O)c2cc(C(C)C)oc2C)c(C)n1,[M+H]+,142182,142184,273.15975,83,20.0,Cc1nc(C)c(NC(=O)c2c(C)oc(C(C)C)c2)cc1,4 +pos,val,3730,POS-C025243,Cc1ccc(NC(=O)c2ccc3c(c2)OCCO3)cc1NC(=O)c1ccc2nc(OCCN3CCCC3)ccc2c1,[M+H]+,410448,410450,553.24455,9,20.0,Cc1c(NC(=O)c2cc3c(cc2)nc(OCCN2CCCC2)cc3)cc(NC(=O)c2cc3c(cc2)OCCO3)cc1,7 +pos,val,3731,POS-C025249,Cc1ccc(NC(=O)c2cccc3c2-c2ccccc2C3=O)cc1,[M+H]+,303081,303083,314.11755,60,20.0,Cc1ccc(NC(=O)c2cccc3c2-c2ccccc2C3=O)cc1,4 +pos,val,3732,POS-C025253,Cc1ccc(NC(=O)c2ccco2)cc1NC(=O)COc1ccc(Cl)cc1C,[M+H]+,306349,306351,399.11061,30,30.0,Cc1ccc(NC(=O)c2ccco2)cc1NC(=O)COc1ccc(Cl)cc1C,7 +pos,val,3733,POS-C025258,Cc1ccc(NC(=O)c2cn(-c3cc(N(C)C)ncn3)cn2)cc1F,[M+H]+,167049,167051,341.15206,83,20.0,Cc1c(F)cc(NC(=O)c2cn(-c3cc(N(C)C)ncn3)cn2)cc1,7 +pos,val,3734,POS-C025261,Cc1ccc(NC(=O)c2n[nH]nc2-c2ccccc2)cc1Cl,[M+H]+,118777,118779,313.08506,29,20.0,Cc1ccc(NC(=O)c2n[nH]nc2-c2ccccc2)cc1Cl,4 +pos,val,3735,POS-C025270,Cc1ccc(NC(=S)NNC(=O)c2c(Cl)c(C)nn2C)cc1,[M+H]+,65469,65471,338.08369,115,20.0,Cc1ccc(NC(=S)NNC(=O)c2c(Cl)c(C)nn2C)cc1,7 +pos,val,3736,POS-C025280,Cc1ccc(NCCNS(=O)(=O)c2cc(C)c(C)cc2C)nn1,[M+H]+,149303,149305,335.15362,6,20.0,Cc1ccc(NCCNS(=O)(=O)c2cc(C)c(C)cc2C)nn1,7 +pos,val,3737,POS-C025285,Cc1ccc(NS(=O)(=O)CC23CCC(CC2=O)C3(C)C)cc1C,[M+H]+,234252,234254,336.16279,19,20.0,Cc1ccc(NS(=O)(=O)CC23CCC(CC2=O)C3(C)C)cc1C,4 +pos,val,3738,POS-C025286,Cc1ccc(NS(=O)(=O)Cc2ccc(Br)cc2)nc1,[M+H]+,39127,39129,340.99539,50,20.0,Cc1ccc(NS(=O)(=O)Cc2ccc(Br)cc2)nc1,4 +pos,val,3739,POS-C025307,Cc1ccc(Nc2nc(N)c3ccccc3n2)cc1Cl,[M+H]+,456139,456141,285.09015,86,60.0,Cc1c(Cl)cc(Nc2nc3ccccc3c(N)n2)cc1,4 +pos,val,3740,POS-C025313,Cc1ccc(Nc2nc(Nc3ccccc3)c3cnn(C)c3n2)cc1C,[M+H]+,283541,283543,345.18222,111,60.0,Cc1c(C)cc(Nc2nc(Nc3ccccc3)c3cnn(C)c3n2)cc1,6 +pos,val,3741,POS-C025335,Cc1ccc(OC(C)C(=O)Nc2ccc3ccccc3c2)c(C)c1,[M+H]+,541999,542001,320.1645,39,20.0,Cc1ccc(OC(C)C(=O)Nc2ccc3ccccc3c2)c(C)c1,4 +pos,val,3742,POS-C025338,Cc1ccc(OC2CCCN(C(=O)C3CC(=O)N(C)C3)C2)nn1,[M+H]+,149442,149444,319.17647,69,15.0,Cc1ccc(OC2CCCN(C(=O)C3CC(=O)N(C)C3)C2)nn1,7 +pos,val,3743,POS-C025343,Cc1ccc(OC2CCCN(C(=O)c3ccsc3)C2)nn1,[M+H]+,96392,96394,304.11142,52,20.0,Cc1ccc(OC2CCCN(C(=O)c3ccsc3)C2)nn1,4 +pos,val,3744,POS-C025372,Cc1ccc(OCC(=O)NCC2CC(=O)N(c3ccc(F)cc3)C2)cc1,[M+H]+,482601,482603,357.1609,79,20.0,Cc1ccc(OCC(=O)NCC2CC(=O)N(c3ccc(F)cc3)C2)cc1,7 +pos,val,3745,POS-C025373,Cc1ccc(OCC(=O)NCCCNC(=O)c2cccnc2)cc1,[M+H]+,221250,221252,328.16557,22,30.0,Cc1ccc(OCC(=O)NCCCNC(=O)c2cccnc2)cc1,7 +pos,val,3746,POS-C025377,Cc1ccc(OCC(=O)Nc2c(Cl)ccc3nsnc23)cc1C,[M+H]+,119995,119997,348.0568,3,45.0,Cc1ccc(OCC(=O)Nc2c(Cl)ccc3nsnc23)cc1C,4 +pos,val,3747,POS-C025381,Cc1ccc(OCC(=O)Nc2ncc(-c3ccccn3)s2)c(C)c1,[M+H]+,207109,207111,340.11142,53,60.0,Cc1cc(C)c(OCC(=O)Nc2ncc(-c3ccccn3)s2)cc1,7 +pos,val,3748,POS-C025382,Cc1ccc(OCC(O)CN(CCO)Cc2ccccc2)c(C)c1,[M+H]+,298499,298501,330.20637,71,60.0,Cc1cc(C)c(OCC(O)CN(CCO)Cc2ccccc2)cc1,7 +pos,val,3749,POS-C025391,Cc1ccc(OCC2CCN(C(=O)c3cc(C)c(F)cn3)C2)nn1,[M+H]+,174944,174946,331.15648,25,30.0,Cc1ccc(OCC2CCN(C(=O)c3cc(C)c(F)cn3)C2)nn1,7 +pos,val,3750,POS-C025394,Cc1ccc(OCC2CCN(C(=O)c3cccc(Br)c3)C2)nn1,[M+H]+,169826,169828,376.06552,16,20.0,Cc1ccc(OCC2CCN(C(=O)c3cccc(Br)c3)C2)nn1,4 +pos,val,3751,POS-C025396,Cc1ccc(OCC2CCN(S(=O)(=O)Cc3cccc(C(F)(F)F)c3)C2)nn1,[M+H]+,530067,530069,416.12502,72,20.0,Cc1ccc(OCC2CCN(S(=O)(=O)Cc3cccc(C(F)(F)F)c3)C2)nn1,7 +pos,val,3752,POS-C025400,Cc1ccc(OCC2CCN(c3nc4ccc(F)cc4o3)C2)nn1,[M+H]+,166986,166988,329.14083,65,60.0,Cc1ccc(OCC2CCN(c3nc4ccc(F)cc4o3)C2)nn1,4 +pos,val,3753,POS-C025402,Cc1ccc(OCC2CCN(c3ncccc3C#N)CC2)nn1,[M+H]+,177117,177119,310.16624,18,20.0,Cc1ccc(OCC2CCN(c3ncccc3C#N)CC2)nn1,7 +pos,val,3754,POS-C025405,Cc1ccc(OCCCC(=O)N2CCCc3ccc(C(N)=O)nc32)cc1C,[M+H]+,542790,542792,368.19687,19,20.0,Cc1c(C)cc(OCCCC(=O)N2CCCc3c2nc(C(N)=O)cc3)cc1,7 +pos,val,3755,POS-C025406,Cc1ccc(OCCCC(=O)NCCc2ccccc2)c(C)c1,[M+H]+,295900,295902,312.19581,13,20.0,Cc1ccc(OCCCC(=O)NCCc2ccccc2)c(C)c1,7 +pos,val,3756,POS-C025417,Cc1ccc(OCCn2c(SCCO)nc3c(N)ncnc32)cc1,[M+H]+,140193,140195,346.13322,61,45.0,Cc1ccc(OCCn2c(SCCO)nc3c(N)ncnc32)cc1,7 +pos,val,3757,POS-C025421,Cc1ccc(OCc2cccc(C(=O)N3CC(C#N)C3)c2)cn1,[M+H]+,206793,206795,308.13935,72,20.0,Cc1ncc(OCc2cc(C(=O)N3CC(C#N)C3)ccc2)cc1,4 +pos,val,3758,POS-C025423,Cc1ccc(OCc2nn3c(-c4ccoc4C)nnc3s2)cc1C,[M+H]+,522860,522862,341.10667,42,30.0,Cc1ccc(OCc2nn3c(-c4ccoc4C)nnc3s2)cc1C,7 +pos,val,3759,POS-C025426,Cc1ccc(OCc2nnc3sc(-c4cccs4)nn23)cc1,[M+H]+,84397,84399,329.05253,34,20.0,Cc1ccc(OCc2nnc3sc(-c4cccs4)nn23)cc1,4 +pos,val,3760,POS-C025439,Cc1ccc(S(=O)(=O)CC(=O)Nc2nc(-c3ccc4c(c3)OCO4)cs2)cc1,[M+H]+,241842,241844,417.05734,45,60.0,Cc1ccc(S(=O)(=O)CC(=O)Nc2nc(-c3ccc4c(c3)OCO4)cs2)cc1,7 +pos,val,3761,POS-C025441,Cc1ccc(S(=O)(=O)CC(=O)c2ccc3ccccc3c2)cc1,[M+H]+,242294,242296,325.08929,66,20.0,Cc1ccc(S(=O)(=O)CC(=O)c2ccc3ccccc3c2)cc1,4 +pos,val,3762,POS-C025450,Cc1ccc(S(=O)(=O)Cc2nc(=O)c3ccccc3[nH]2)cc1,[M+H]+,121214,121216,315.07979,55,60.0,Cc1ccc(S(=O)(=O)Cc2nc(=O)c3ccccc3[nH]2)cc1,7 +pos,val,3763,POS-C025454,Cc1ccc(S(=O)(=O)Cc2noc(C(C)C)n2)cc1C,[M+H]+,510593,510595,295.11109,30,30.0,Cc1c(C)cc(S(=O)(=O)Cc2noc(C(C)C)n2)cc1,7 +pos,val,3764,POS-C025464,Cc1ccc(S(=O)(=O)N(C)c2c(C)ccc(S(=O)(=O)n3nc(C)cc3C)c2C)cc1,[M+H]+,320205,320207,448.13592,42,20.0,Cc1ccc(S(=O)(=O)N(C)c2c(C)ccc(S(=O)(=O)n3nc(C)cc3C)c2C)cc1,4 +pos,val,3765,POS-C025466,Cc1ccc(S(=O)(=O)N(CC(=O)NC2CCCCCC2)Cc2cccc(C)c2)cc1,[M+H]+,371310,371312,429.22064,14,30.0,Cc1ccc(S(=O)(=O)N(CC(=O)NC2CCCCCC2)Cc2cccc(C)c2)cc1,7 +pos,val,3766,POS-C025472,Cc1ccc(S(=O)(=O)N(c2nc(N(C)C)nc(N(C)C)n2)n2cnnc2)cc1,[M+H]+,147069,147071,404.16117,102,20.0,Cc1ccc(S(=O)(=O)N(c2nc(N(C)C)nc(N(C)C)n2)n2cnnc2)cc1,4 +pos,val,3767,POS-C025477,Cc1ccc(S(=O)(=O)N2C(=O)CCC2C(=O)N2CCN(c3ccccn3)CC2)cc1,[M+H]+,318683,318685,429.1591,15,45.0,Cc1ccc(S(=O)(=O)N2C(=O)CCC2C(=O)N2CCN(c3ccccn3)CC2)cc1,7 +pos,val,3768,POS-C025489,Cc1ccc(S(=O)(=O)N2CCC(n3cnc4ccc(C)cc4c3=O)CC2)cc1,[M+H]+,315777,315779,398.15329,20,60.0,Cc1ccc(S(=O)(=O)N2CCC(n3cnc4ccc(C)cc4c3=O)CC2)cc1,4 +pos,val,3769,POS-C025492,Cc1ccc(S(=O)(=O)N2CCCC(NS(C)(=O)=O)C2)cc1F,[M+H]+,50049,50051,351.0843,19,60.0,Cc1c(F)cc(S(=O)(=O)N2CCCC(NS(C)(=O)=O)C2)cc1,4 +pos,val,3770,POS-C025498,Cc1ccc(S(=O)(=O)N2CCCC2C(=O)O)s1,[M+H]+,4102,4104,276.03588,41,60.0,Cc1ccc(S(=O)(=O)N2CCCC2C(=O)O)s1,7 +pos,val,3771,POS-C025503,Cc1ccc(S(=O)(=O)N2CCCCC2C(=O)O)cc1,[M+H]+,48111,48113,284.0951,21,15.0,Cc1ccc(S(=O)(=O)N2CCCCC2C(=O)O)cc1,7 +pos,val,3772,POS-C025507,Cc1ccc(S(=O)(=O)N2CCCc3cc(NC(=O)Cc4ccc(F)cc4)ccc32)cc1,[M+H]+,364525,364527,439.14862,5,20.0,Cc1ccc(S(=O)(=O)N2CCCc3cc(NC(=O)Cc4ccc(F)cc4)ccc32)cc1,7 +pos,val,3773,POS-C025508,Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCN3)CC2)cc1,[M+H]+,150846,150848,338.15329,14,30.0,Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCN3)CC2)cc1,7 +pos,val,3774,POS-C025512,Cc1ccc(S(=O)(=O)N2CCN(CC(=O)N/N=C/c3cccc4ccccc34)CC2)cc1,[M+H]+,367390,367392,451.17984,40,30.0,Cc1ccc(S(=O)(=O)N2CCN(CC(=O)N/N=C/c3cccc4ccccc34)CC2)cc1,7 +pos,val,3775,POS-C025516,Cc1ccc(S(=O)(=O)N2CCOC(CC(=O)O)C2)cc1C,[M+H]+,74852,74854,314.10567,23,20.0,Cc1c(C)cc(S(=O)(=O)N2CCOC(CC(=O)O)C2)cc1,4 +pos,val,3776,POS-C025522,Cc1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(=O)N2CCC2)cc1,[M+H]+,287139,287141,371.14239,31,60.0,Cc1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(=O)N2CCC2)cc1,7 +pos,val,3777,POS-C025524,Cc1ccc(S(=O)(=O)NC(=O)NN2CC3CCCC3C2)cc1,[M+H]+,108738,108740,324.13764,22,20.0,Cc1ccc(S(=O)(=O)NC(=O)NN2CC3CCCC3C2)cc1,7 +pos,val,3778,POS-C025530,Cc1ccc(S(=O)(=O)NC(=O)c2cnn(-c3ccccc3)n2)cc1,[M+H]+,121573,121575,343.08594,8,20.0,Cc1ccc(S(=O)(=O)NC(=O)c2nn(-c3ccccc3)nc2)cc1,4 +pos,val,3779,POS-C025534,Cc1ccc(S(=O)(=O)NC(CCC(=O)O)C(=O)O)c(C)c1N(C)S(C)(=O)=O,[M+H]+,110861,110863,423.08903,27,30.0,Cc1c(N(C)S(C)(=O)=O)c(C)c(S(=O)(=O)NC(CCC(=O)O)C(=O)O)cc1,4 +pos,val,3780,POS-C025543,Cc1ccc(S(=O)(=O)NCC2CC(=O)N(Cc3ccc(F)cc3)C2)c(C)c1,[M+H]+,289059,289061,391.14862,39,20.0,Cc1ccc(S(=O)(=O)NCC2CC(=O)N(Cc3ccc(F)cc3)C2)c(C)c1,7 +pos,val,3781,POS-C025553,Cc1ccc(S(=O)(=O)NC[Si](C)(C)Cc2ccccc2)cc1,[M+H]+,191689,191691,334.12915,69,20.0,Cc1ccc(S(=O)(=O)NC[Si](C)(C)Cc2ccccc2)cc1,4 +pos,val,3782,POS-C025563,Cc1ccc(S(=O)(=O)Nc2c(C)nc(N3CCCC3)nc2C)cc1,[M+H]+,188281,188283,347.15362,21,60.0,Cc1ccc(S(=O)(=O)Nc2c(C)nc(N3CCCC3)nc2C)cc1,7 +pos,val,3783,POS-C025572,Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)CN(C(=O)c2ccco2)CC3)c(C)c1,[M+H]+,334249,334251,411.1373,20,45.0,Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)CN(C(=O)c2ccco2)CC3)c(C)c1,7 +pos,val,3784,POS-C025581,Cc1ccc(S(=O)(=O)OCCOCCOCCOc2ccc(/C=C/c3ccc(N(C)C(=O)OC(C)(C)C)cc3)cn2)cc1,[M+H]+,411025,411027,613.25781,13,30.0,Cc1ccc(S(=O)(=O)OCCOCCOCCOc2ncc(/C=C/c3ccc(N(C)C(=O)OC(C)(C)C)cc3)cc2)cc1,7 +pos,val,3785,POS-C025586,Cc1ccc(S(=O)(=O)c2cnc3ccccc3c2N2CCCC2)cc1C,[M+H]+,313102,313104,367.14747,20,20.0,Cc1c(C)cc(S(=O)(=O)c2c(N3CCCC3)c3ccccc3nc2)cc1,7 +pos,val,3786,POS-C025590,Cc1ccc(S(=O)(=O)c2nnn3c2nc(N2CCCC2)c2cc(Cl)ccc23)cc1C,[M+H]+,307873,307875,442.1099,4,20.0,Cc1ccc(S(=O)(=O)c2nnn3c2nc(N2CCCC2)c2cc(Cl)ccc23)cc1C,2 +pos,val,3787,POS-C025594,Cc1ccc(S(=O)(=O)n2ccn(CC(=O)Nc3cccc(F)c3)c2=O)cc1,[M+H]+,203741,203743,390.09183,31,20.0,Cc1ccc(S(=O)(=O)n2ccn(CC(=O)Nc3cccc(F)c3)c2=O)cc1,4 +pos,val,3788,POS-C025598,Cc1ccc(S(C)(=O)=O)cc1C(=O)Nc1ccc(-c2nc3c(F)cccc3[nH]2)cc1,[M+H]+,329176,329178,424.11257,73,20.0,Cc1c(C(=O)Nc2ccc(-c3nc4c(cccc4F)[nH]3)cc2)cc(S(C)(=O)=O)cc1,5 +pos,val,3789,POS-C025599,Cc1ccc(S(C)=NS(=O)(=O)c2ccc(C)cc2)cc1,[M+H]+,97750,97752,308.07735,31,60.0,Cc1ccc(S(C)=NS(=O)(=O)c2ccc(C)cc2)cc1,7 +pos,val,3790,POS-C025608,Cc1ccc(SCCC(=O)NCCC2=CCCCC2)cc1,[M+H]+,234414,234416,304.17296,29,60.0,Cc1ccc(SCCC(=O)NCCC2=CCCCC2)cc1,7 +pos,val,3791,POS-C025623,Cc1ccc(Sc2nccnc2N2CCCC(C(=O)N3CCN(c4cccc(C)c4)CC3)C2)cc1,[M+H]+,399639,399641,488.24786,24,20.0,Cc1ccc(Sc2nccnc2N2CCCC(C(=O)N3CCN(c4cccc(C)c4)CC3)C2)cc1,7 +pos,val,3792,POS-C025626,Cc1ccc([C@H](N=C2NS(=O)(=O)N=C2Nc2ccc(C)c(C(=O)N(C)C)c2O)C(C)(C)C)o1,[M+H]+,491022,491024,476.19622,16,60.0,Cc1ccc([C@H](N=C2NS(=O)(=O)N=C2Nc2c(O)c(C(=O)N(C)C)c(C)cc2)C(C)(C)C)o1,3 +pos,val,3793,POS-C025630,Cc1ccc2[nH]c(-c3nc(CCN(C)C(=O)c4cncc(Br)c4)no3)cc2c1,[M+H]+,277088,277090,440.07166,61,20.0,Cc1cc2c(cc1)[nH]c(-c1nc(CCN(C)C(=O)c3cc(Br)cnc3)no1)c2,4 +pos,val,3794,POS-C025642,Cc1ccc2[nH]cc(CCC(=O)N3CCN4C(=O)NC(=O)C4C3)c2c1,[M+H]+,219014,219016,341.16082,22,60.0,Cc1cc2c(cc1)[nH]cc2CCC(=O)N1CCN2C(=O)NC(=O)C2C1,4 +pos,val,3795,POS-C025648,Cc1ccc2[nH]nc(C(=O)O)c2c1,[M+H]+,445497,445499,177.06585,119,20.0,Cc1cc2c(cc1)[nH]nc2C(=O)O,4 +pos,val,3796,POS-C025653,Cc1ccc2c(=O)c3cccc(CC(=O)O)c3oc2c1C,[M+H]+,160504,160506,283.09648,34,60.0,Cc1c(C)c2c(cc1)c(=O)c1cccc(CC(=O)O)c1o2,14 +pos,val,3797,POS-C025657,Cc1ccc2c(C(=O)NC3CCN(C)CC3)cc(NC(=O)C(C)C)cc2n1,[M+H]+,324201,324203,369.2285,42,60.0,Cc1nc2cc(NC(=O)C(C)C)cc(C(=O)NC3CCN(C)CC3)c2cc1,4 +pos,val,3798,POS-C025667,Cc1ccc2c(Cl)c(C(=O)Nc3nc(C)cs3)sc2c1,[M+H]+,56274,56276,323.00741,17,30.0,Cc1ccc2c(Cl)c(C(=O)Nc3nc(C)cs3)sc2c1,7 +pos,val,3799,POS-C025669,Cc1ccc2c(Cl)c(C)c(-n3nc(C)c(C#N)c3N)nc2n1,[M+H]+,512402,512404,313.0963,8,20.0,Cc1nc2c(cc1)c(Cl)c(C)c(-n1nc(C)c(C#N)c1N)n2,9 +pos,val,3800,POS-C025675,Cc1ccc2c(NC(=O)Cc3ccc(Cl)cc3)cccc2n1,[M+H]+,527382,527384,311.09457,22,20.0,Cc1ccc2c(NC(=O)Cc3ccc(Cl)cc3)cccc2n1,5 +pos,val,3801,POS-C025676,Cc1ccc2c(NC(=O)c3ccc(OC(C)C)cc3)cccc2n1,[M+H]+,282441,282443,321.15975,24,20.0,Cc1ccc2c(NC(=O)c3ccc(OC(C)C)cc3)cccc2n1,6 +pos,val,3802,POS-C025678,Cc1ccc2c(NC[C@](O)(CC(C)(C)c3cc(F)cc4c3OCC4)C(F)(F)F)cccc2n1,[M+H]+,377087,377089,463.20032,25,60.0,Cc1nc2c(cc1)c(NC[C@](O)(CC(C)(C)c1cc(F)cc3c1OCC3)C(F)(F)F)ccc2,3 +pos,val,3803,POS-C025687,Cc1ccc2c(c1)C(=O)N(C(C)C(=O)Nc1cccnc1)C2=O,[M+H]+,466077,466079,310.11862,32,60.0,Cc1cc2c(cc1)C(=O)N(C(C)C(=O)Nc1cnccc1)C2=O,4 +pos,val,3804,POS-C025691,Cc1ccc2c(c1)C(=O)N(CCCC(=O)N1CCC(C(=O)NCc3ccc(F)cc3)CC1)C2=O,[M+H]+,386183,386185,466.21366,6,20.0,Cc1cc2c(cc1)C(=O)N(CCCC(=O)N1CCC(C(=O)NCc3ccc(F)cc3)CC1)C2=O,7 +pos,val,3805,POS-C025694,Cc1ccc2c(c1)C(O)(CC(=O)c1ccc(C3CCCCC3)cc1)C(=O)N2,[M+H]+,492525,492527,364.19072,150,20.0,Cc1cc2c(cc1)NC(=O)C2(O)CC(=O)c1ccc(C2CCCCC2)cc1,4 +pos,val,3806,POS-C025715,Cc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)N(C)CC3,[M+H]+,232884,232886,256.20598,9,20.0,Cc1cc2c(cc1)C[C@H]1[C@H]3CCCC[C@@]23CCN1C,7 +pos,val,3807,POS-C025724,Cc1ccc2c(c1CCC(=O)O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C2,[M+H]+,286262,286264,408.10308,5,20.0,Cc1c(CCC(=O)O)c2c(cc1)C[C@H](NS(=O)(=O)c1ccc(Cl)cc1)CC2,14 +pos,val,3808,POS-C025730,Cc1ccc2cc(C(=O)O)ccc2n1,[M+H]+,448866,448868,188.07061,45,60.0,Cc1nc2c(cc1)cc(C(=O)O)cc2,5 +pos,val,3809,POS-C025731,Cc1ccc2cc(C)c(N3CCN(c4ccccn4)CC3)nc2c1,[M+H]+,287502,287504,319.19172,16,30.0,Cc1ccc2cc(C)c(N3CCN(c4ccccn4)CC3)nc2c1,8 +pos,val,3810,POS-C025733,Cc1ccc2cc(CCC(=O)NCCN3CCc4ccccc4C3)c(=O)[nH]c2c1,[M+H]+,368040,368042,390.2176,127,20.0,Cc1ccc2cc(CCC(=O)NCCN3CCc4ccccc4C3)c(=O)[nH]c2c1,7 +pos,val,3811,POS-C025743,Cc1ccc2cccc(NC(=O)c3cc4ccccc4o3)c2n1,[M+H]+,239431,239433,303.1128,34,60.0,Cc1ccc2cccc(NC(=O)c3cc4ccccc4o3)c2n1,7 +pos,val,3812,POS-C025757,Cc1ccc2nc(C(=O)N3CCN(c4ccnc(C)n4)CC3)ccc2c1,[M+H]+,285228,285230,348.18189,20,20.0,Cc1cc2c(cc1)nc(C(=O)N1CCN(c3nc(C)ncc3)CC1)cc2,7 +pos,val,3813,POS-C025765,Cc1ccc2nc(C)c(C(=O)O)cc2c1,[M+H]+,23035,23037,202.08625,16,20.0,Cc1cc2cc(C(=O)O)c(C)nc2cc1,5 +pos,val,3814,POS-C025781,Cc1ccc2nc(NC(=O)C3CCN(S(=O)(=O)c4cn(C(C)C)cn4)CC3)sc2c1,[M+H]+,295666,295668,448.14716,7,30.0,Cc1ccc2nc(NC(=O)C3CCN(S(=O)(=O)c4cn(C(C)C)cn4)CC3)sc2c1,7 +pos,val,3815,POS-C025784,Cc1ccc2nc(NC(=O)Cc3ccc4c(c3)CCO4)sc2c1,[M+H]+,204048,204050,325.10053,6,20.0,Cc1ccc2nc(NC(=O)Cc3ccc4c(c3)CCO4)sc2c1,12 +pos,val,3816,POS-C025790,Cc1ccc2nc(NCCCN)c3ncc(C)n3c2c1,[M+H]+,103569,103571,270.17132,59,60.0,Cc1cc2c(cc1)nc(NCCCN)c1ncc(C)n12,7 +pos,val,3817,POS-C025798,Cc1ccc2nc3sc(C(=O)N4CCN(c5cccc(Cl)c5)CC4)cc3c(=O)n2c1,[M+H]+,329952,329954,439.099,3,30.0,Cc1ccc2nc3sc(C(=O)N4CCN(c5cccc(Cl)c5)CC4)cc3c(=O)n2c1,4 +pos,val,3818,POS-C025799,Cc1ccc2nc3sc(C(=O)NCC4CCCO4)cc3c(=O)n2c1,[M+H]+,167942,167944,344.10634,19,20.0,Cc1cn2c(=O)c3c(nc2cc1)sc(C(=O)NCC1CCCO1)c3,9 +pos,val,3819,POS-C025800,Cc1ccc2ncc(C(=O)N3CCc4ccccc4C3)c(=O)n2c1,[M+H]+,533054,533056,320.13935,11,30.0,Cc1ccc2ncc(C(=O)N3CCc4ccccc4C3)c(=O)n2c1,7 +pos,val,3820,POS-C025802,Cc1ccc2ncc(C(=O)Nc3ccc4c(c3)OCCO4)c(=O)n2c1,[M+H]+,202188,202190,338.11353,18,30.0,Cc1ccc2ncc(C(=O)Nc3ccc4c(c3)OCCO4)c(=O)n2c1,4 +pos,val,3821,POS-C025806,Cc1ccc2ncccc2c1S(=O)(=O)N1CCNC(=O)C1c1ccc(C(F)(F)F)cc1,[M+H]+,305061,305063,450.10937,49,45.0,Cc1c(S(=O)(=O)N2CCNC(=O)C2c2ccc(C(F)(F)F)cc2)c2c(cc1)nccc2,4 +pos,val,3822,POS-C025818,Cc1ccc2oc(C(=O)N3CCCCC3c3ncon3)cc2n1,[M+H]+,128188,128190,313.12952,8,20.0,Cc1nc2c(cc1)oc(C(=O)N1CCCCC1c1nocn1)c2,7 +pos,val,3823,POS-C025819,Cc1ccc2oc(C(=O)NC3CCC(=O)NC3=O)cc2c1,[M+H]+,88057,88059,287.10263,10,60.0,Cc1cc2c(cc1)oc(C(=O)NC1CCC(=O)NC1=O)c2,4 +pos,val,3824,POS-C025829,Cc1ccc2oc(NC3CCC(=O)NC3=O)nc2c1,[M+H]+,40383,40385,260.10297,72,20.0,Cc1cc2c(cc1)oc(NC1CCC(=O)NC1=O)n2,7 +pos,val,3825,POS-C025834,Cc1ccc2sc(N(Cc3ccccn3)C(=O)Cn3c(=O)oc4ccccc43)nc2c1C,[M+H]+,362538,362540,445.13289,3,30.0,Cc1ccc2sc(N(Cc3ccccn3)C(=O)Cn3c(=O)oc4ccccc43)nc2c1C,3 +pos,val,3826,POS-C025837,Cc1cccc(-c2[nH]c(C(C)(C)C)nc2-c2ccc3c(c2)OCO3)n1,[M+H]+,284880,284882,336.17065,31,60.0,Cc1nc(-c2c(-c3cc4c(cc3)OCO4)nc(C(C)(C)C)[nH]2)ccc1,5 +pos,val,3827,POS-C025841,Cc1cccc(-c2[nH]ncc2-c2ccc(F)c(-c3cnn(CCO)c3)c2)n1,[M+H]+,277623,277625,364.15681,92,20.0,Cc1nc(-c2c(-c3cc(-c4cn(CCO)nc4)c(F)cc3)cn[nH]2)ccc1,3 +pos,val,3828,POS-C025842,Cc1cccc(-c2[nH]ncc2-c2ccc3ncccc3n2)n1,[M+H]+,158114,158116,288.12437,30,20.0,Cc1nc(-c2c(-c3nc4c(cc3)nccc4)cn[nH]2)ccc1,17 +pos,val,3829,POS-C025855,Cc1cccc(-c2nc(C(=O)N3CC(=O)N(C)C(C)C3)c(C)[nH]2)c1,[M+H]+,225383,225385,327.18155,3,20.0,Cc1cc(-c2nc(C(=O)N3CC(=O)N(C)C(C)C3)c(C)[nH]2)ccc1,7 +pos,val,3830,POS-C025862,Cc1cccc(-c2nc(NC(=O)CSC(C)(C)C)n[nH]2)n1,[M+H]+,74355,74357,306.13831,30,30.0,Cc1nc(-c2nc(NC(=O)CSC(C)(C)C)n[nH]2)ccc1,7 +pos,val,3831,POS-C025868,Cc1cccc(-c2nc3nc(C)cc(Nc4cccc5nsnc45)n3n2)c1,[M+H]+,240686,240688,374.11824,80,60.0,Cc1cc(-c2nn3c(Nc4cccc5nsnc45)cc(C)nc3n2)ccc1,4 +pos,val,3832,POS-C025870,Cc1cccc(-c2nc3sc(N4CCCCC4)nn3c2NC(=O)c2ccnn2C)c1,[M+H]+,316322,316324,422.17575,33,45.0,Cc1cccc(-c2nc3sc(N4CCCCC4)nn3c2NC(=O)c2ccnn2C)c1,14 +pos,val,3833,POS-C025876,Cc1cccc(-c2nnc(C(C)N(C)CC3CCOCC3)o2)c1,[M+H]+,232956,232958,316.20195,30,60.0,Cc1cc(-c2nnc(C(C)N(C)CC3CCOCC3)o2)ccc1,7 +pos,val,3834,POS-C025877,Cc1cccc(-c2nnc(C)c(N3CCC4(CC3)OCCO4)n2)c1,[M+H]+,225625,225627,327.18155,14,45.0,Cc1cccc(-c2nnc(C)c(N3CCC4(CC3)OCCO4)n2)c1,6 +pos,val,3835,POS-C025886,Cc1cccc(-c2noc(C3CCCN3C(=O)CNC(=O)c3cccs3)n2)c1,[M+H]+,283397,283399,397.13289,11,20.0,Cc1cccc(-c2noc(C3CCCN3C(=O)CNC(=O)c3cccs3)n2)c1,7 +pos,val,3836,POS-C025892,Cc1cccc(-n2c(-c3ccccc3)nc3ccccc3c2=O)c1C,[M+H]+,329359,329361,327.14919,16,20.0,Cc1cccc(-n2c(-c3ccccc3)nc3ccccc3c2=O)c1C,5 +pos,val,3837,POS-C025903,Cc1cccc(-n2ncc3c2ncn2c(-c4ccco4)nnc32)c1,[M+H]+,521648,521650,317.11453,37,20.0,Cc1cccc(-n2ncc3c2ncn2c(-c4ccco4)nnc32)c1,9 +pos,val,3838,POS-C025950,Cc1cccc(C(=O)Nc2ccc(-c3ccc(CO)o3)c(Cl)c2)c1,[M+H]+,241107,241109,342.08915,16,45.0,Cc1cccc(C(=O)Nc2ccc(-c3ccc(CO)o3)c(Cl)c2)c1,4 +pos,val,3839,POS-C025954,Cc1cccc(C(=O)Nc2ccc(NCc3cccnc3)cc2)c1,[M+H]+,538090,538092,318.16009,27,20.0,Cc1cccc(C(=O)Nc2ccc(NCc3cccnc3)cc2)c1,7 +pos,val,3840,POS-C025957,Cc1cccc(C(=O)Nc2ncc(CN3CCOCC3)s2)c1,[M+H]+,138223,138225,318.12707,12,20.0,Cc1cccc(C(=O)Nc2ncc(CN3CCOCC3)s2)c1,7 +pos,val,3841,POS-C025959,Cc1cccc(C(=O)O)c1NC(=O)c1ccco1,[M+H]+,506899,506901,246.07608,50,60.0,Cc1c(NC(=O)c2ccco2)c(C(=O)O)ccc1,7 +pos,val,3842,POS-C025960,Cc1cccc(C(=O)O)c1NC(=O)c1ccncc1,[M+H]+,453518,453520,257.09207,61,20.0,Cc1c(NC(=O)c2ccncc2)c(C(=O)O)ccc1,7 +pos,val,3843,POS-C025962,Cc1cccc(C(C(=O)O)N2CCNCC2)c1,[M+H]+,48771,48773,235.1441,23,30.0,Cc1cc(C(C(=O)O)N2CCNCC2)ccc1,7 +pos,val,3844,POS-C025965,Cc1cccc(C(CNC(=O)C2C3CCCC32)N2CCOCC2)c1,[M+H]+,540492,540494,329.22235,6,60.0,Cc1cc(C(CNC(=O)C2C3CCCC32)N2CCOCC2)ccc1,7 +pos,val,3845,POS-C025974,Cc1cccc(C)c1-n1nnnc1SCC(=O)N1CCOCC1,[M+H]+,514283,514285,334.13322,108,20.0,Cc1cccc(C)c1-n1nnnc1SCC(=O)N1CCOCC1,4 +pos,val,3846,POS-C025979,Cc1cccc(C)c1CNC(=O)c1cn(CC(=O)O)nn1,[M+H]+,67241,67243,289.12952,35,20.0,Cc1c(CNC(=O)c2cn(CC(=O)O)nn2)c(C)ccc1,4 +pos,val,3847,POS-C025980,Cc1cccc(C)c1CNc1cc(C(=O)NCCO)cn2c(C)c(C)nc12,[M+H]+,543308,543310,367.21285,13,30.0,Cc1c(CNc2cc(C(=O)NCCO)cn3c(C)c(C)nc23)c(C)ccc1,7 +pos,val,3848,POS-C025988,Cc1cccc(C)c1NC(=O)C1CC(=O)N(Cc2ccccc2)C1,[M+H]+,286966,286968,323.1754,14,30.0,Cc1cccc(C)c1NC(=O)C1CC(=O)N(Cc2ccccc2)C1,7 +pos,val,3849,POS-C025995,Cc1cccc(C)c1NC(=O)CNC(=O)c1cnn(Cc2ccccc2)c1C,[M+H]+,338015,338017,377.1972,28,20.0,Cc1c(NC(=O)CNC(=O)c2c(C)n(Cc3ccccc3)nc2)c(C)ccc1,4 +pos,val,3850,POS-C025997,Cc1cccc(C)c1NC(=O)CSc1nc(=O)c2ccccc2[nH]1,[M+H]+,207316,207318,340.11142,29,60.0,Cc1cccc(C)c1NC(=O)CSc1nc(=O)c2ccccc2[nH]1,7 +pos,val,3851,POS-C026006,Cc1cccc(C)c1OCC(=O)NCC(c1ccco1)N1CCCC1,[M+H]+,296636,296638,343.20162,40,20.0,Cc1cccc(C)c1OCC(=O)NCC(c1ccco1)N1CCCC1,15 +pos,val,3852,POS-C026008,Cc1cccc(C)c1OCC(=O)Nc1cccc(NC(=O)COc2c(C)cccc2C)c1,[M+H]+,386231,386233,433.21218,118,20.0,Cc1c(OCC(=O)Nc2cccc(NC(=O)COc3c(C)cccc3C)c2)c(C)ccc1,4 +pos,val,3853,POS-C026013,Cc1cccc(C)c1OCC(O)CSc1ccccn1,[M+H]+,140668,140670,290.12093,43,30.0,Cc1cccc(C)c1OCC(O)CSc1ccccn1,7 +pos,val,3854,POS-C026020,Cc1cccc(C2(CNC(=O)CC3C=CS(=O)(=O)C3)CCCC2)c1,[M+H]+,480722,480724,348.16279,33,60.0,Cc1cc(C2(CNC(=O)CC3C=CS(=O)(=O)C3)CCCC2)ccc1,7 +pos,val,3855,POS-C026026,Cc1cccc(C2CCCN2C(=O)NCc2ccc(S(C)(=O)=O)cc2)n1,[M+H]+,262358,262360,374.15329,15,30.0,Cc1nc(C2CCCN2C(=O)NCc2ccc(S(C)(=O)=O)cc2)ccc1,7 +pos,val,3856,POS-C026038,Cc1cccc(CC(=O)N2CCCC(COc3ccncc3)C2)c1,[M+H]+,292502,292504,325.19105,73,20.0,Cc1cccc(CC(=O)N2CCCC(COc3ccncc3)C2)c1,7 +pos,val,3857,POS-C026052,Cc1cccc(CC(=O)NCc2cccc(Oc3ccccn3)c2)c1,[M+H]+,308506,308508,333.15975,23,60.0,Cc1cccc(CC(=O)NCc2cccc(Oc3ccccn3)c2)c1,7 +pos,val,3858,POS-C026064,Cc1cccc(CCNC(=S)Nc2ccc3nc(N4CCN(C)CC4)cc(C)c3c2)c1,[M+H]+,495346,495348,434.23729,122,20.0,Cc1cccc(CCNC(=S)Nc2ccc3nc(N4CCN(C)CC4)cc(C)c3c2)c1,7 +pos,val,3859,POS-C026074,Cc1cccc(CNC2(C(N)=O)CCS(=O)(=O)CC2)c1,[M+H]+,75327,75329,297.12674,16,30.0,Cc1cc(CNC2(C(N)=O)CCS(=O)(=O)CC2)ccc1,4 +pos,val,3860,POS-C026083,Cc1cccc(CS(=O)(=O)NCC(c2ccco2)n2cccn2)c1,[M+H]+,176163,176165,346.12199,58,20.0,Cc1cccc(CS(=O)(=O)NCC(c2ccco2)n2cccn2)c1,4 +pos,val,3861,POS-C026085,Cc1cccc(CS(=O)(=O)NCc2ccc(-c3ccnn3C)o2)c1,[M+H]+,176219,176221,346.12199,53,60.0,Cc1cccc(CS(=O)(=O)NCc2ccc(-c3ccnn3C)o2)c1,7 +pos,val,3862,POS-C026091,Cc1cccc(CS(=O)(=O)Nc2cnn(C3CCOCC3)c2)c1,[M+H]+,145852,145854,336.13764,36,30.0,Cc1cccc(CS(=O)(=O)Nc2cnn(C3CCOCC3)c2)c1,4 +pos,val,3863,POS-C026097,Cc1cccc(Cn2cc(C(=O)O)c(S(=O)(=O)N3CCSCC3)n2)c1,[M+H]+,139466,139468,382.08897,6,60.0,Cc1cc(Cn2cc(C(=O)O)c(S(=O)(=O)N3CCSCC3)n2)ccc1,4 +pos,val,3864,POS-C026098,Cc1cccc(Cn2cc(C(=O)O)cn2)c1,[M+H]+,24217,24219,217.09715,18,20.0,Cc1cc(Cn2cc(C(=O)O)cn2)ccc1,7 +pos,val,3865,POS-C026101,Cc1cccc(Cn2nc(C)c3c([N+](=O)[O-])cccc32)n1,[M+H]+,456656,456658,283.11895,34,20.0,Cc1cccc(Cn2nc(C)c3c([N+](=O)[O-])cccc32)n1,7 +pos,val,3866,POS-C026104,Cc1cccc(Cn2nnc(-c3nnc(SCc4ccc(F)cc4)n3CC3CCCO3)c2N)c1,[M+H]+,367100,367102,480.19763,20,20.0,Cc1cc(Cn2nnc(-c3nnc(SCc4ccc(F)cc4)n3CC3CCCO3)c2N)ccc1,7 +pos,val,3867,POS-C026117,Cc1cccc(N(CC(=O)NC2CCCC2)S(C)(=O)=O)c1C,[M+H]+,464456,464458,325.15804,8,15.0,Cc1cccc(N(CC(=O)NC2CCCC2)S(C)(=O)=O)c1C,4 +pos,val,3868,POS-C026121,Cc1cccc(N2CC(C(=O)Nc3ccnn3C(C)(C)C)CC2=O)c1C,[M+H]+,296788,296790,355.21285,150,20.0,Cc1c(C)c(N2CC(C(=O)Nc3ccnn3C(C)(C)C)CC2=O)ccc1,4 +pos,val,3869,POS-C026130,Cc1cccc(N2CCN(C(=O)C3CCN(S(=O)(=O)c4cccc5nsnc45)CC3)CC2)c1C,[M+H]+,369704,369706,500.17846,14,20.0,Cc1cccc(N2CCN(C(=O)C3CCN(S(=O)(=O)c4cccc5nsnc45)CC3)CC2)c1C,7 +pos,val,3870,POS-C026138,Cc1cccc(N2CCN(C(=O)c3cc(C4CC4)[nH]n3)CC2)c1C,[M+H]+,264812,264814,325.20229,106,20.0,Cc1cccc(N2CCN(C(=O)c3cc(C4CC4)[nH]n3)CC2)c1C,7 +pos,val,3871,POS-C026141,Cc1cccc(N2CCN(C(=O)c3cn4c(n3)CCCC4)CC2)c1C,[M+H]+,540241,540243,339.21794,119,20.0,Cc1cccc(N2CCN(C(=O)c3cn4c(n3)CCCC4)CC2)c1C,7 +pos,val,3872,POS-C026142,Cc1cccc(N2CCN(C(=O)c3csc(C(=O)NC4CC4)n3)CC2)c1,[M+H]+,260219,260221,371.15362,55,60.0,Cc1cccc(N2CCN(C(=O)c3csc(C(=O)NC4CC4)n3)CC2)c1,7 +pos,val,3873,POS-C026143,Cc1cccc(N2CCN(C(=O)c3ncnc(C)c3C)CC2)c1C,[M+H]+,264857,264859,325.20229,16,30.0,Cc1cccc(N2CCN(C(=O)c3ncnc(C)c3C)CC2)c1C,15 +pos,val,3874,POS-C026168,Cc1cccc(NC(=O)COc2ccc(-c3ccccc3)cc2)c1C,[M+H]+,333122,333124,332.1645,35,60.0,Cc1cccc(NC(=O)COc2ccc(-c3ccccc3)cc2)c1C,4 +pos,val,3875,POS-C026173,Cc1cccc(NC(=O)Cn2c(=O)n(-c3ccccc3)c3ncccc32)c1C,[M+H]+,331900,331902,373.1659,26,20.0,Cc1cccc(NC(=O)Cn2c(=O)n(-c3ccccc3)c3ncccc32)c1C,4 +pos,val,3876,POS-C026174,Cc1cccc(NC(=O)Cn2cnc3c(c2=O)CCCC3)c1C,[M+H]+,530629,530631,312.17065,12,20.0,Cc1cccc(NC(=O)Cn2cnc3c(c2=O)CCCC3)c1C,6 +pos,val,3877,POS-C026183,Cc1cccc(NC(=O)N2CCCC(Oc3nc(C)cc(C)n3)C2)c1,[M+H]+,265459,265461,341.1972,46,20.0,Cc1cccc(NC(=O)N2CCCC(Oc3nc(C)cc(C)n3)C2)c1,4 +pos,val,3878,POS-C026184,Cc1cccc(NC(=O)N2CCC[C@@H]2C(=O)O)c1,[M+H]+,45533,45535,249.12337,19,60.0,Cc1cc(NC(=O)N2CCC[C@@H]2C(=O)O)ccc1,7 +pos,val,3879,POS-C026195,Cc1cccc(NC(=O)Nc2c(C)nc3ccccn3c2=O)c1C,[M+H]+,473096,473098,323.15025,14,30.0,Cc1cccc(NC(=O)Nc2c(C)nc3ccccn3c2=O)c1C,4 +pos,val,3880,POS-C026206,Cc1cccc(NC(=O)c2cccc(NC(=O)c3cccs3)c2)c1,[M+H]+,241595,241597,337.10053,36,60.0,Cc1cccc(NC(=O)c2cccc(NC(=O)c3cccs3)c2)c1,8 +pos,val,3881,POS-C026207,Cc1cccc(NC(=O)c2cccc3c2C(=O)c2ccccc2-3)c1,[M+H]+,303087,303089,314.11755,32,20.0,Cc1cccc(NC(=O)c2cccc3c2C(=O)c2ccccc2-3)c1,7 +pos,val,3882,POS-C026212,Cc1cccc(NC(=S)NC(=O)CC2CC(C)(C)OC2=O)c1,[M+H]+,142700,142702,321.12674,78,20.0,Cc1cccc(NC(=S)NC(=O)CC2CC(C)(C)OC2=O)c1,7 +pos,val,3883,POS-C026213,Cc1cccc(NC(=S)NC(=O)c2cc3ccccc3o2)n1,[M+H]+,119340,119342,312.08012,12,60.0,Cc1cccc(NC(=S)NC(=O)c2cc3ccccc3o2)n1,4 +pos,val,3884,POS-C026215,Cc1cccc(NC(=S)NNC(=O)c2ccc3c(c2)OCO3)c1,[M+H]+,516474,516476,330.09069,50,20.0,Cc1cccc(NC(=S)NNC(=O)c2ccc3c(c2)OCO3)c1,4 +pos,val,3885,POS-C026219,Cc1cccc(NC2CCN(c3cccc([N+](=O)[O-])c3)C2=O)c1,[M+H]+,167593,167595,312.13427,35,60.0,Cc1cc(NC2CCN(c3cc([N+](=O)[O-])ccc3)C2=O)ccc1,7 +pos,val,3886,POS-C026226,Cc1cccc(Nc2ccc(N3CCN(C(=O)c4cccc(C(F)(F)F)c4)CC3)nn2)n1,[M+H]+,332594,332596,443.18017,40,60.0,Cc1cccc(Nc2ccc(N3CCN(C(=O)c4cccc(C(F)(F)F)c4)CC3)nn2)n1,4 +pos,val,3887,POS-C026236,Cc1cccc(O)c1NC(=O)c1cncc(-c2ccc3c(c2)CCO3)c1,[M+H]+,305393,305395,347.13902,43,60.0,Cc1c(NC(=O)c2cncc(-c3cc4c(cc3)OCC4)c2)c(O)ccc1,5 +pos,val,3888,POS-C026237,Cc1cccc(OC(=O)c2cncc(Br)c2)c1C,[M+H]+,57033,57035,306.01242,6,60.0,Cc1cccc(OC(=O)c2cncc(Br)c2)c1C,3 +pos,val,3889,POS-C026247,Cc1cccc(OC2CCN(S(=O)(=O)c3ccc(F)cc3)C2)n1,[M+H]+,130572,130574,337.10167,13,30.0,Cc1cccc(OC2CCN(S(=O)(=O)c3ccc(F)cc3)C2)n1,7 +pos,val,3890,POS-C026265,Cc1cccc(OCC(=O)Nc2ccc3oc4ccccc4c3c2)c1,[M+H]+,304625,304627,332.12812,12,60.0,Cc1cccc(OCC(=O)Nc2ccc3oc4ccccc4c3c2)c1,4 +pos,val,3891,POS-C026289,Cc1cccc(OCc2ccc(C(=O)Nc3ccc(F)cc3)cc2)c1,[M+H]+,305303,305305,336.13943,63,20.0,Cc1cccc(OCc2ccc(C(=O)Nc3ccc(F)cc3)cc2)c1,7 +pos,val,3892,POS-C026290,Cc1cccc(OCc2nc(-c3ccnc(N4CCCC4)c3)no2)c1,[M+H]+,254013,254015,337.1659,8,45.0,Cc1cccc(OCc2nc(-c3ccnc(N4CCCC4)c3)no2)c1,7 +pos,val,3893,POS-C026295,Cc1cccc(Oc2cnc(=O)[nH]c2)c1,[M+H]+,503980,503982,203.0815,112,20.0,Cc1cc(Oc2c[nH]c(=O)nc2)ccc1,4 +pos,val,3894,POS-C026300,Cc1cccc(S(=O)(=O)N2CCCCC2c2ccn[nH]2)c1,[M+H]+,102811,102813,306.12707,20,20.0,Cc1cc(S(=O)(=O)N2CCCCC2c2ccn[nH]2)ccc1,7 +pos,val,3895,POS-C026303,Cc1cccc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3ccc(-c4nc(NC5CCOCC5)ncc4Cl)cc3C2=O)c1,[M+H]+,497848,497850,550.22156,42,20.0,Cc1cc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3c(cc(-c4nc(NC5CCOCC5)ncc4Cl)cc3)C2=O)ccc1,7 +pos,val,3896,POS-C026308,Cc1cccc2[nH]cc(CCC(=O)O)c12,[M+H]+,449599,449601,204.1019,12,30.0,Cc1c2c(CCC(=O)O)c[nH]c2ccc1,4 +pos,val,3897,POS-C026320,Cc1cccc2c1CCNC2C(=O)O,[M+H]+,14590,14592,192.1019,73,20.0,Cc1c2CCNC(C(=O)O)c2ccc1,7 +pos,val,3898,POS-C026329,Cc1cccc2cc(C(=O)O)nnc12,[M+H]+,8069,8071,189.06585,27,45.0,Cc1c2nnc(C(=O)O)cc2ccc1,7 +pos,val,3899,POS-C026330,Cc1cccc2cc3c(N)c(C(=O)NCc4ccccc4)sc3nc12,[M+H]+,481577,481579,348.11651,24,60.0,Cc1cccc2cc3c(N)c(C(=O)NCc4ccccc4)sc3nc12,7 +pos,val,3900,POS-C026332,Cc1cccc2nc(CNC(=O)C3CCOC3)cn12,[M+H]+,68711,68713,260.13935,11,20.0,Cc1cccc2nc(CNC(=O)C3CCOC3)cn12,7 +pos,val,3901,POS-C026341,Cc1cccc2oc(=O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c12,[M+H]+,136367,136369,339.10744,26,45.0,Cc1c2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(=O)oc2ccc1,4 +pos,val,3902,POS-C026343,Cc1cccc2oc(C(=O)NCC3(CF)CCOCC3)cc12,[M+H]+,179571,179573,306.15,20,20.0,Cc1c2cc(C(=O)NCC3(CF)CCOCC3)oc2ccc1,7 +pos,val,3903,POS-C026349,Cc1cccc2sc(N3CCCCC3c3cnn(C)c3)nc12,[M+H]+,525027,525029,313.14814,97,60.0,Cc1c2nc(N3CCCCC3c3cn(C)nc3)sc2ccc1,15 +pos,val,3904,POS-C026351,Cc1cccc2sc(N3CCN(c4ncc(Cl)cn4)CC3)nc12,[M+H]+,516625,516627,346.08877,21,20.0,Cc1cccc2sc(N3CCN(c4ncc(Cl)cn4)CC3)nc12,4 +pos,val,3905,POS-C026352,Cc1cccc2sc(N3CCN(c4ncccc4C#N)CC3)nc12,[M+H]+,208106,208108,336.12774,60,60.0,Cc1cccc2sc(N3CCN(c4ncccc4C#N)CC3)nc12,4 +pos,val,3906,POS-C026354,Cc1cccc2sc(NC(=O)COc3ccc4ccccc4c3)nc12,[M+H]+,275478,275480,349.10053,40,20.0,Cc1cccc2sc(NC(=O)COc3ccc4ccccc4c3)nc12,4 +pos,val,3907,POS-C026357,Cc1cccc2sc(NC(=O)c3nccc(C(F)(F)F)n3)nc12,[M+H]+,80680,80682,339.05219,11,20.0,Cc1cccc2sc(NC(=O)c3nccc(C(F)(F)F)n3)nc12,4 +pos,val,3908,POS-C026359,Cc1cccc2sc3nncn3c12,[M+H]+,444773,444775,190.04334,14,15.0,Cc1c2c(ccc1)sc1nncn12,4 +pos,val,3909,POS-C026378,Cc1ccccc1-c1nc2cnccn2c1NCCC(=O)NC(C)c1cccs1,[M+H]+,336734,336736,406.16961,23,20.0,Cc1ccccc1-c1c(NCCC(=O)NC(C)c2cccs2)n2ccncc2n1,4 +pos,val,3910,POS-C026382,Cc1ccccc1-c1nnc(CSc2ccc(NC(=O)C3CC3)cc2)o1,[M+H]+,280172,280174,366.12707,34,30.0,Cc1ccccc1-c1nnc(CSc2ccc(NC(=O)C3CC3)cc2)o1,7 +pos,val,3911,POS-C026389,Cc1ccccc1-c1noc(CC2CCCN(C(=O)NCc3ccc4c(c3)OCO4)C2)n1,[M+H]+,367449,367451,435.20268,19,60.0,Cc1ccccc1-c1noc(CC2CCCN(C(=O)NCc3ccc4c(c3)OCO4)C2)n1,4 +pos,val,3912,POS-C026392,Cc1ccccc1-c1noc(CN2CCOC3(CCc4ccccc43)C2)n1,[M+H]+,335940,335942,362.1863,29,20.0,Cc1ccccc1-c1noc(CN2CCOC3(CCc4ccccc43)C2)n1,7 +pos,val,3913,POS-C026394,Cc1ccccc1-c1nsc(SCC(=O)c2ccccc2)n1,[M+H]+,465928,465930,327.06203,41,20.0,Cc1ccccc1-c1nsc(SCC(=O)c2ccccc2)n1,7 +pos,val,3914,POS-C026397,Cc1ccccc1-n1c(Cn2ncc3c(N)ncnc32)nc2cccc(C)c2c1=O,[M+H]+,330799,330801,398.17238,7,20.0,Cc1ccccc1-n1c(Cn2ncc3c(N)ncnc32)nc2cccc(C)c2c1=O,3 +pos,val,3915,POS-C026408,Cc1ccccc1-n1ncc(C(=O)O)c1C,[M+H]+,24251,24253,217.09715,65,60.0,Cc1ccccc1-n1ncc(C(=O)O)c1C,7 +pos,val,3916,POS-C026413,Cc1ccccc1-n1ncc2c(NCc3ccc(F)cc3)ncnc21,[M+H]+,241427,241429,334.14625,15,60.0,Cc1ccccc1-n1ncc2c(NCc3ccc(F)cc3)ncnc21,7 +pos,val,3917,POS-C026415,Cc1ccccc1/C=N/NC(=O)c1c(Br)c(C)nn1C,[M+H]+,62741,62743,335.0502,59,20.0,Cc1ccccc1/C=N/NC(=O)c1c(Br)c(C)nn1C,7 +pos,val,3918,POS-C026416,Cc1ccccc1C(=O)N(Cc1cccs1)C1CCOCC1,[M+H]+,222665,222667,316.13658,5,30.0,Cc1ccccc1C(=O)N(Cc1cccs1)C1CCOCC1,7 +pos,val,3919,POS-C026431,Cc1ccccc1C(=O)NC1CCC(C(=O)O)C1,[M+H]+,70121,70123,248.12812,20,20.0,Cc1ccccc1C(=O)NC1CCC(C(=O)O)C1,7 +pos,val,3920,POS-C026433,Cc1ccccc1C(=O)NC1CCN(C(=O)c2cnn(C(C)(C)C)c2)CC1,[M+H]+,324161,324163,369.2285,6,60.0,Cc1ccccc1C(=O)NC1CCN(C(=O)c2cn(C(C)(C)C)nc2)CC1,7 +pos,val,3921,POS-C026441,Cc1ccccc1C(=O)NCCc1cnc(-c2ccccc2)nc1,[M+H]+,538104,538106,318.16009,67,20.0,Cc1ccccc1C(=O)NCCc1cnc(-c2ccccc2)nc1,7 +pos,val,3922,POS-C026470,Cc1ccccc1C1(C(=O)N2CCCC(N3CCNC3=O)C2)CCC1,[M+H]+,297804,297806,342.2176,13,20.0,Cc1ccccc1C1(C(=O)N2CCCC(N3CCNC3=O)C2)CCC1,15 +pos,val,3923,POS-C026481,Cc1ccccc1C1CC(N(C(=O)c2ncccc2O)C2CC2)C1,[M+H]+,286812,286814,323.1754,15,20.0,Cc1ccccc1C1CC(N(C(=O)c2c(O)cccn2)C2CC2)C1,7 +pos,val,3924,POS-C026486,Cc1ccccc1C1CCN(C(=O)c2ccc3n[nH]nc3c2)CC1,[M+H]+,253566,253568,321.17099,19,20.0,Cc1ccccc1C1CCN(C(=O)c2cc3n[nH]nc3cc2)CC1,4 +pos,val,3925,POS-C026494,Cc1ccccc1CC(=O)N1CCC(c2nc(-c3ccncc3)no2)C1,[M+H]+,283248,283250,349.1659,9,60.0,Cc1ccccc1CC(=O)N1CCC(c2nc(-c3ccncc3)no2)C1,4 +pos,val,3926,POS-C026497,Cc1ccccc1CC(=O)N1CCN(Cc2nncn2C2CCCCC2)CC1,[M+H]+,345832,345834,382.26014,21,20.0,Cc1ccccc1CC(=O)N1CCN(Cc2nncn2C2CCCCC2)CC1,7 +pos,val,3927,POS-C026500,Cc1ccccc1CC(=O)Nc1ccc(Br)cn1,[M+H]+,58578,58580,305.0284,18,30.0,Cc1ccccc1CC(=O)Nc1ccc(Br)cn1,4 +pos,val,3928,POS-C026518,Cc1ccccc1CN(c1ccc(C(C)C)cc1)S(=O)(=O)c1cccn2cnnc12,[M+H]+,353749,353751,421.16927,11,60.0,Cc1ccccc1CN(c1ccc(C(C)C)cc1)S(=O)(=O)c1cccn2cnnc12,7 +pos,val,3929,POS-C026521,Cc1ccccc1CN1CCCC(COc2cc(C#N)ccn2)C1,[M+H]+,289309,289311,322.19139,9,60.0,Cc1ccccc1CN1CCCC(COc2cc(C#N)ccn2)C1,7 +pos,val,3930,POS-C026524,Cc1ccccc1CNC(=O)CCc1conc1-c1ccccc1,[M+H]+,282346,282348,321.15975,31,60.0,Cc1ccccc1CNC(=O)CCc1conc1-c1ccccc1,7 +pos,val,3931,POS-C026527,Cc1ccccc1CNc1cc(C(N)=O)ccc1Cl,[M+H]+,89223,89225,275.09457,72,20.0,Cc1ccccc1CNc1c(Cl)ccc(C(N)=O)c1,4 +pos,val,3932,POS-C026533,Cc1ccccc1CSc1n[nH]c(=O)n1CC1CCCO1,[M+H]+,102782,102784,306.12707,13,30.0,Cc1ccccc1CSc1n[nH]c(=O)n1CC1CCCO1,4 +pos,val,3933,POS-C026537,Cc1ccccc1CSc1nnc(Cc2ccc(Cl)cc2)n1N,[M+H]+,523006,523008,345.09352,31,60.0,Cc1ccccc1CSc1nnc(Cc2ccc(Cl)cc2)n1N,7 +pos,val,3934,POS-C026554,Cc1ccccc1N1CC(C(=O)Nc2ccc3ccccc3c2)CC1=O,[M+H]+,331565,331567,345.15975,77,20.0,Cc1ccccc1N1CC(C(=O)Nc2ccc3ccccc3c2)CC1=O,4 +pos,val,3935,POS-C026557,Cc1ccccc1N1CC(C(=O)OCc2cc(-c3ccco3)on2)CC1=O,[M+H]+,278062,278064,367.12885,150,20.0,Cc1ccccc1N1CC(C(=O)OCc2noc(-c3ccco3)c2)CC1=O,7 +pos,val,3936,POS-C026564,Cc1ccccc1N1CCN(S(=O)(=O)CC23CCC(C[C@@H]2NC(=O)[C@@H](N)CCS(C)(=O)=O)C3(C)C)CC1,[M+H]+,389889,389891,555.26694,18,30.0,Cc1ccccc1N1CCN(S(=O)(=O)CC23CCC(C[C@@H]2NC(=O)[C@@H](N)CCS(C)(=O)=O)C3(C)C)CC1,4 +pos,val,3937,POS-C026567,Cc1ccccc1N=C(N)Nc1ccccc1C,[M+H]+,96013,96015,240.14952,23,45.0,Cc1ccccc1N=C(N)Nc1ccccc1C,7 +pos,val,3938,POS-C026568,Cc1ccccc1NC(=O)C1CCc2ccccc2N1C(=O)c1ccc2c(c1)C(=O)N(C)C2=O,[M+H]+,390992,390994,454.17613,45,20.0,Cc1ccccc1NC(=O)C1CCc2ccccc2N1C(=O)c1cc2c(cc1)C(=O)N(C)C2=O,4 +pos,val,3939,POS-C026586,Cc1ccccc1NC(=O)N1CCSC(c2cccs2)CC1,[M+H]+,180640,180642,333.10898,61,20.0,Cc1ccccc1NC(=O)N1CCSC(c2cccs2)CC1,7 +pos,val,3940,POS-C026591,Cc1ccccc1NC(=O)NCCc1nc(-c2cccs2)cn1C,[M+H]+,219555,219557,341.14306,125,20.0,Cc1ccccc1NC(=O)NCCc1nc(-c2cccs2)cn1C,7 +pos,val,3941,POS-C026594,Cc1ccccc1NC(=O)Nc1cnc(N(C)C)nc1N(C)C,[M+H]+,520753,520755,315.19279,11,30.0,Cc1ccccc1NC(=O)Nc1cnc(N(C)C)nc1N(C)C,7 +pos,val,3942,POS-C026596,Cc1ccccc1NC(=O)c1cc(C(=O)Nc2ccccc2C)n(C)n1,[M+H]+,283173,283175,349.1659,31,20.0,Cc1ccccc1NC(=O)c1cc(C(=O)Nc2ccccc2C)n(C)n1,4 +pos,val,3943,POS-C026600,Cc1ccccc1NC(=O)c1nnn2c1c(=O)[nH]c1cc(F)ccc12,[M+H]+,521641,521643,338.10478,4,20.0,Cc1ccccc1NC(=O)c1nnn2c1c(=O)[nH]c1cc(F)ccc12,4 +pos,val,3944,POS-C026602,Cc1ccccc1NC(C(=O)O)c1ccc(Cl)cc1,[M+H]+,87217,87219,276.07858,12,60.0,Cc1ccccc1NC(C(=O)O)c1ccc(Cl)cc1,4 +pos,val,3945,POS-C026604,Cc1ccccc1NCc1nnc(SCC(=O)c2cccs2)o1,[M+H]+,124288,124290,346.06784,15,15.0,Cc1ccccc1NCc1nnc(SCC(=O)c2cccs2)o1,4 +pos,val,3946,POS-C026618,Cc1ccccc1OCC(=O)N1CCC(c2ccsc2)CC1,[M+H]+,222706,222708,316.13658,30,30.0,Cc1ccccc1OCC(=O)N1CCC(c2ccsc2)CC1,7 +pos,val,3947,POS-C026620,Cc1ccccc1OCC(=O)N1CCCC(Oc2ccncn2)C1,[M+H]+,221330,221332,328.16557,71,20.0,Cc1ccccc1OCC(=O)N1CCCC(Oc2ccncn2)C1,4 +pos,val,3948,POS-C026630,Cc1ccccc1OCC(=O)NCC1(c2ccsc2)CCOCC1,[M+H]+,535478,535480,346.14714,17,20.0,Cc1ccccc1OCC(=O)NCC1(c2ccsc2)CCOCC1,4 +pos,val,3949,POS-C026632,Cc1ccccc1OCC(=O)NCC1CCN(c2ccncc2)CC1,[M+H]+,295076,295078,340.20195,24,45.0,Cc1ccccc1OCC(=O)NCC1CCN(c2ccncc2)CC1,8 +pos,val,3950,POS-C026638,Cc1ccccc1OCC(=O)NCc1ccc(-c2cccs2)o1,[M+H]+,208227,208229,328.10019,29,20.0,Cc1ccccc1OCC(=O)NCc1ccc(-c2cccs2)o1,4 +pos,val,3951,POS-C026639,Cc1ccccc1OCC(=O)NCc1cncc(-c2ccsc2)c1,[M+H]+,246175,246177,339.11617,14,15.0,Cc1ccccc1OCC(=O)NCc1cncc(-c2ccsc2)c1,7 +pos,val,3952,POS-C026643,Cc1ccccc1OCC(=O)Nc1cnn(CC2CCCCO2)c1,[M+H]+,228357,228359,330.18122,66,60.0,Cc1ccccc1OCC(=O)Nc1cnn(CC2CCCCO2)c1,7 +pos,val,3953,POS-C026646,Cc1ccccc1OCC(O)Cn1cc(C(N)C2CCCO2)nn1,[M+H]+,193357,193359,333.19212,42,15.0,Cc1ccccc1OCC(O)Cn1cc(C(N)C2CCCO2)nn1,7 +pos,val,3954,POS-C026650,Cc1ccccc1OCc1ccc(-c2nc(C#N)c(N(C)C)o2)o1,[M+H]+,207326,207328,324.13427,125,60.0,Cc1ccccc1OCc1ccc(-c2nc(C#N)c(N(C)C)o2)o1,9 +pos,val,3955,POS-C026652,Cc1ccccc1OCc1nc(C#N)c(NCCN2CCOCC2)o1,[M+H]+,225908,225910,343.17647,55,30.0,Cc1ccccc1OCc1nc(C#N)c(NCCN2CCOCC2)o1,7 +pos,val,3956,POS-C026671,Cc1cccn2cc(-c3ccccc3NC(=O)Cn3cccn3)nc12,[M+H]+,243962,243964,332.15059,30,45.0,Cc1cccn2cc(-c3ccccc3NC(=O)Cn3cccn3)nc12,7 +pos,val,3957,POS-C026676,Cc1cccn2ncc(C(=O)O)c12,[M+H]+,445410,445412,177.06585,115,20.0,Cc1cccn2ncc(C(=O)O)c12,7 +pos,val,3958,POS-C026683,Cc1cccnc1NC(=O)Cn1cnc(-c2ccccc2)cc1=O,[M+H]+,204755,204757,321.1346,22,60.0,Cc1cccnc1NC(=O)Cn1cnc(-c2ccccc2)cc1=O,7 +pos,val,3959,POS-C026684,Cc1cccnc1NC(=O)NC1CC(=O)N(c2cccc(F)c2)C1,[M+H]+,166972,166974,329.14083,45,60.0,Cc1cccnc1NC(=O)NC1CC(=O)N(c2cccc(F)c2)C1,4 +pos,val,3960,POS-C026710,Cc1ccn(-c2cc(-c3cccs3)cc(-n3ccc(C)n3)n2)n1,[M+H]+,162890,162892,322.11209,6,20.0,Cc1ccn(-c2cc(-c3cccs3)cc(-n3ccc(C)n3)n2)n1,10 +pos,val,3961,POS-C026719,Cc1ccn(-c2ccccc2C(=O)O)n1,[M+H]+,503804,503806,203.0815,17,20.0,Cc1nn(-c2ccccc2C(=O)O)cc1,8 +pos,val,3962,POS-C026721,Cc1ccn(C(C)(C)C(=O)O)n1,[M+H]+,558454,558456,169.09715,40,30.0,Cc1nn(C(C)(C)C(=O)O)cc1,7 +pos,val,3963,POS-C026743,Cc1ccn2c(C(=O)N(C)Cc3cccc(C(F)(F)F)c3)c(C)nc2c1,[M+H]+,245166,245168,362.14747,14,20.0,Cc1cc2nc(C)c(C(=O)N(C)Cc3cc(C(F)(F)F)ccc3)n2cc1,5 +pos,val,3964,POS-C026750,Cc1ccn2cc(-c3ccc(NC(=O)CCC4CCCC4)cc3)nc2n1,[M+H]+,318230,318232,349.20229,5,20.0,Cc1ccn2cc(-c3ccc(NC(=O)CCC4CCCC4)cc3)nc2n1,4 +pos,val,3965,POS-C026754,Cc1ccn2cc(C(=O)NC3CCN(Cc4ccccc4)CC3)nc2c1,[M+H]+,318214,318216,349.20229,8,20.0,Cc1ccn2cc(C(=O)NC3CCN(Cc4ccccc4)CC3)nc2c1,4 +pos,val,3966,POS-C026769,Cc1ccnc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(F)c(Cl)nc21,[M+H]+,461460,461462,349.08621,5,60.0,Cc1ccnc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(F)c(Cl)nc21,9 +pos,val,3967,POS-C026772,Cc1ccnc(C(NC(=O)c2ccsc2C(F)F)C2CC2)n1,[M+H]+,89687,89689,324.09767,20,20.0,Cc1nc(C(NC(=O)c2c(C(F)F)scc2)C2CC2)ncc1,7 +pos,val,3968,POS-C026777,Cc1ccnc(N2CC3CN(C(=O)Nc4ccccc4C)CC3C2)n1,[M+H]+,262932,262934,338.19754,5,20.0,Cc1ccnc(N2CC3CN(C(=O)Nc4ccccc4C)CC3C2)n1,7 +pos,val,3969,POS-C026784,Cc1ccnc(N2CC3CN(c4nc5ccc(F)cc5o4)CC3C2)n1,[M+H]+,209756,209758,340.15681,32,20.0,Cc1ccnc(N2CC3CN(c4nc5ccc(F)cc5o4)CC3C2)n1,4 +pos,val,3970,POS-C026797,Cc1ccnc(NC(=O)C(C)Oc2ccc(Cl)cc2Cl)c1,[M+H]+,86744,86746,325.05051,29,60.0,Cc1ccnc(NC(=O)C(C)Oc2ccc(Cl)cc2Cl)c1,7 +pos,val,3971,POS-C026800,Cc1ccnc(NC(=O)CN(C)C(=O)C2CCCC2)c1,[M+H]+,108251,108253,276.17065,107,20.0,Cc1cc(NC(=O)CN(C)C(=O)C2CCCC2)ncc1,7 +pos,val,3972,POS-C026818,Cc1ccnc(SCC(=O)N2c3ccccc3CCc3ccccc32)n1,[M+H]+,307410,307412,362.13216,83,20.0,Cc1nc(SCC(=O)N2c3ccccc3CCc3ccccc32)ncc1,7 +pos,val,3973,POS-C026828,Cc1ccncc1CC(=O)N1CCC([C@@H]2CC[C@H](C(=O)O)O2)CC1,[M+H]+,231164,231166,333.18088,49,45.0,Cc1c(CC(=O)N2CCC([C@@H]3CC[C@H](C(=O)O)O3)CC2)cncc1,4 +pos,val,3974,POS-C026837,Cc1ccncc1NC(=O)Cc1cc(Cl)c2c(c1)OCCO2,[M+H]+,516225,516227,319.0844,30,45.0,Cc1c(NC(=O)Cc2cc3c(OCCO3)c(Cl)c2)cncc1,4 +pos,val,3975,POS-C026844,Cc1ccnn1-c1ccccc1NCc1nccn1C,[M+H]+,97225,97227,268.15567,76,20.0,Cc1ccnn1-c1ccccc1NCc1nccn1C,7 +pos,val,3976,POS-C026845,Cc1ccnn1C(C)C(=O)O,[M+H]+,557750,557752,155.0815,48,60.0,Cc1ccnn1C(C)C(=O)O,7 +pos,val,3977,POS-C026848,Cc1ccoc1C(=O)NC1CCC(C(=O)O)C1,[M+H]+,450289,450291,238.10738,29,20.0,Cc1c(C(=O)NC2CCC(C(=O)O)C2)occ1,7 +pos,val,3978,POS-C026850,Cc1ccoc1C(=O)Nc1cc(Cl)cc(C(=O)O)c1,[M+H]+,35999,36001,280.03711,16,30.0,Cc1c(C(=O)Nc2cc(Cl)cc(C(=O)O)c2)occ1,4 +pos,val,3979,POS-C026851,Cc1ccoc1CN(C)C(=O)c1ccc2c(c1)[nH]c(=O)n2C1CCCC1,[M+H]+,289743,289745,354.18122,59,20.0,Cc1c(CN(C)C(=O)c2cc3c(cc2)n(C2CCCC2)c(=O)[nH]3)occ1,7 +pos,val,3980,POS-C026858,Cc1ccsc1C(=O)N/N=C/c1c(Cl)cccc1Cl,[M+H]+,450979,450981,312.99636,11,20.0,Cc1ccsc1C(=O)N/N=C/c1c(Cl)cccc1Cl,7 +pos,val,3981,POS-C026860,Cc1ccsc1C(=O)NCC(=O)Nc1nc2ccccc2[nH]1,[M+H]+,88358,88360,315.09102,13,20.0,Cc1ccsc1C(=O)NCC(=O)Nc1nc2ccccc2[nH]1,7 +pos,val,3982,POS-C026861,Cc1ccsc1C(=O)NNC(=O)Nc1ccc(Cl)c(Cl)c1,[M+H]+,36403,36405,344.00218,15,30.0,Cc1c(C(=O)NNC(=O)Nc2cc(Cl)c(Cl)cc2)scc1,7 +pos,val,3983,POS-C026864,Cc1ccsc1C(=O)Nc1cnc(-c2ccc(Cl)cc2)nc1,[M+H]+,117191,117193,330.04624,18,45.0,Cc1ccsc1C(=O)Nc1cnc(-c2ccc(Cl)cc2)nc1,7 +pos,val,3984,POS-C026865,Cc1ccsc1C(=O)Nc1cnc(N2CCCCC2)nc1,[M+H]+,101205,101207,303.12741,117,20.0,Cc1ccsc1C(=O)Nc1cnc(N2CCCCC2)nc1,5 +pos,val,3985,POS-C026868,Cc1ccsc1C1CC(c2ccc(F)cc2)=NN1C(=O)c1ccco1,[M+H]+,240084,240086,355.0911,25,15.0,Cc1c(C2CC(c3ccc(F)cc3)=NN2C(=O)c2ccco2)scc1,4 +pos,val,3986,POS-C026886,Cc1cn(-c2ccc(NC(=O)Nc3ccccc3C)cc2)nn1,[M+H]+,523140,523142,308.15059,122,20.0,Cc1cn(-c2ccc(NC(=O)Nc3ccccc3C)cc2)nn1,4 +pos,val,3987,POS-C026893,Cc1cn(C)nc1C(=O)Nc1nc(-c2ccc(Cl)cc2)cs1,[M+H]+,85430,85432,333.05714,18,20.0,Cc1cn(C)nc1C(=O)Nc1nc(-c2ccc(Cl)cc2)cs1,7 +pos,val,3988,POS-C026900,Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]c1=O,[M+H]+,4613,4615,259.09246,26,20.0,Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]c1=O,4 +pos,val,3989,POS-C026902,Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1N,[M+H]+,4975,4977,242.11353,13,15.0,Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1N,12 +pos,val,3990,POS-C026903,Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O,[M+H]+,4883,4885,323.06388,5,30.0,Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O,4 +pos,val,3991,POS-C026910,Cc1cn2c(nc3c2c(=O)n(CCN2CCCCC2)c(=O)n3C)o1,[M+H]+,146798,146800,332.17172,5,20.0,Cc1cn2c(nc3c2c(=O)n(CCN2CCCCC2)c(=O)n3C)o1,5 +pos,val,3992,POS-C026913,Cc1cn2c3c(=O)n(C)c(=O)n(C)c3nc2n1-c1ccc(OCCN2CCCCC2)cc1,[M+H]+,358019,358021,437.22956,43,20.0,Cc1cn2c3c(=O)n(C)c(=O)n(C)c3nc2n1-c1ccc(OCCN2CCCCC2)cc1,4 +pos,val,3993,POS-C026915,Cc1cn2c3c(=O)n(CC(=O)c4ccc(F)cc4)c(=O)n(C)c3nc2n1CC1CCCO1,[M+H]+,333869,333871,440.17286,28,20.0,Cc1cn2c3c(=O)n(CC(=O)c4ccc(F)cc4)c(=O)n(C)c3nc2n1CC1CCCO1,3 +pos,val,3994,POS-C026928,Cc1cn2nc(OCC3CCN(C(=O)CC4COc5ccccc5O4)CC3)ccc2n1,[M+H]+,356271,356273,423.20268,6,20.0,Cc1cn2nc(OCC3CCN(C(=O)CC4COc5ccccc5O4)CC3)ccc2n1,7 +pos,val,3995,POS-C026944,Cc1cnc(-c2ccc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3F)c3c2C(=O)NC3)[nH]1,[M+H]+,383185,383187,510.15476,61,20.0,Cc1cnc(-c2c3C(=O)NCc3c(-c3c(F)cc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)cc2)[nH]1,7 +pos,val,3996,POS-C026947,Cc1cnc(-c2ccccc2C(C)C)nc1NCc1ccc(-n2ccnn2)cc1,[M+H]+,353986,353988,385.21352,27,20.0,Cc1cnc(-c2ccccc2C(C)C)nc1NCc1ccc(-n2ccnn2)cc1,7 +pos,val,3997,POS-C026948,Cc1cnc(-c2ccn(C)n2)nc1C(=O)O,[M+H]+,696,698,219.08765,134,20.0,Cc1cnc(-c2nn(C)cc2)nc1C(=O)O,7 +pos,val,3998,POS-C026951,Cc1cnc(/C(=C/N(C)C)C(=O)c2ccc(Cl)cc2Cl)[nH]1,[M+H]+,89102,89104,324.06649,40,45.0,Cc1cnc(/C(=C/N(C)C)C(=O)c2ccc(Cl)cc2Cl)[nH]1,4 +pos,val,3999,POS-C026953,Cc1cnc(C(=O)N(C)CCN2CCOCC2)cn1,[M+H]+,51446,51448,265.1659,25,20.0,Cc1cnc(C(=O)N(C)CCN2CCOCC2)cn1,7 +pos,val,4000,POS-C026963,Cc1cnc(C(=O)NCCc2nc(-c3ccccn3)cs2)cn1,[M+H]+,461976,461978,326.10701,104,20.0,Cc1cnc(C(=O)NCCc2nc(-c3ccccn3)cs2)cn1,7 +pos,val,4001,POS-C026964,Cc1cnc(C(=O)N[C@H]2CCCCC/C=C\[C@@H]3C[C@@]3(C(=O)NS(=O)(=O)C3CC3)NC(=O)[C@@H]3C[C@@H](Oc4nc5ccccc5c5ccccc45)CN3C2=O)cn1,[M+H]+,419523,419525,766.30174,110,20.0,Cc1cnc(C(=O)N[C@H]2CCCCC/C=C\[C@@H]3C[C@@]3(C(=O)NS(=O)(=O)C3CC3)NC(=O)[C@@H]3C[C@@H](Oc4nc5ccccc5c5ccccc45)CN3C2=O)cn1,15 +pos,val,4002,POS-C026967,Cc1cnc(C(C)NC(=O)[C@H]2CCCC(=O)N2)s1,[M+H]+,506019,506021,268.11142,20,30.0,Cc1cnc(C(C)NC(=O)[C@H]2CCCC(=O)N2)s1,4 +pos,val,4003,POS-C026988,Cc1cnc(N(C)C2CCCN(Cc3cccc(C#N)c3)C2)nc1,[M+H]+,262675,262677,322.20262,10,60.0,Cc1cnc(N(C)C2CCCN(Cc3cccc(C#N)c3)C2)nc1,7 +pos,val,4004,POS-C027010,Cc1cnc(NC(=O)c2cc(Oc3cnc(C(=O)N(C)C)nc3)c3cc(C)oc3c2)cn1,[M+H]+,332103,332105,433.16188,105,20.0,Cc1cnc(NC(=O)c2cc(Oc3cnc(C(=O)N(C)C)nc3)c3cc(C)oc3c2)cn1,4 +pos,val,4005,POS-C027013,Cc1cnc(NC(=O)c2ccccc2OCC2CC2)s1,[M+H]+,93356,93358,289.10053,35,20.0,Cc1cnc(NC(=O)c2ccccc2OCC2CC2)s1,7 +pos,val,4006,POS-C027014,Cc1cnc(NC2CCOCC2)nc1-n1cnc(C(=O)N[C@H](CN)c2cc(F)cc(Cl)c2)c1,[M+H]+,338982,338984,474.18151,47,20.0,Cc1cnc(NC2CCOCC2)nc1-n1cnc(C(=O)N[C@H](CN)c2cc(F)cc(Cl)c2)c1,7 +pos,val,4007,POS-C027022,Cc1cnc(OC2CCN(C(=O)C(C)Oc3ccccc3)CC2)nc1,[M+H]+,262232,262234,342.18122,22,15.0,Cc1cnc(OC2CCN(C(=O)C(C)Oc3ccccc3)CC2)nc1,7 +pos,val,4008,POS-C027034,Cc1cnc(OCC23CCCC2CN(C(=O)c2cc(C4CC4)on2)C3)nc1,[M+H]+,293337,293339,369.19212,41,30.0,Cc1cnc(OCC23CCCC2CN(C(=O)c2cc(C4CC4)on2)C3)nc1,4 +pos,val,4009,POS-C027036,Cc1cnc(OCC23CCCC2CN(C(=O)c2ccc(=O)n(C(C)C)n2)C3)nc1,[M+H]+,543691,543693,398.21867,12,30.0,Cc1cnc(OCC23CCCC2CN(C(=O)c2ccc(=O)n(C(C)C)n2)C3)nc1,7 +pos,val,4010,POS-C027051,Cc1cnc(OCC2CCCN(c3ccnc4ccccc34)C2)nc1,[M+H]+,539563,539565,335.18664,31,45.0,Cc1cnc(OCC2CCCN(c3ccnc4ccccc34)C2)nc1,7 +pos,val,4011,POS-C027054,Cc1cnc(OCC2CCCN(c3nc(C)ns3)C2)nc1,[M+H]+,74398,74400,306.13831,8,20.0,Cc1cnc(OCC2CCCN(c3nc(C)ns3)C2)nc1,7 +pos,val,4012,POS-C027067,Cc1cnc2c(c1SCc1ccccc1F)c(=O)n(C)c(=O)n2C,[M+H]+,522684,522686,346.102,9,30.0,Cc1cnc2c(c1SCc1ccccc1F)c(=O)n(C)c(=O)n2C,7 +pos,val,4013,POS-C027079,Cc1cncc(-c2nc(NCCc3c[nH]c4ccccc34)c3ncn(C(C)C)c3n2)c1,[M+H]+,366793,366795,412.22442,15,45.0,Cc1cc(-c2nc(NCCc3c[nH]c4ccccc34)c3ncn(C(C)C)c3n2)cnc1,7 +pos,val,4014,POS-C027084,Cc1cncc(C(=O)N[C@H](CC(C)C)C(=O)O)c1,[M+H]+,48813,48815,251.13902,13,20.0,Cc1cc(C(=O)N[C@H](CC(C)C)C(=O)O)cnc1,7 +pos,val,4015,POS-C027088,Cc1cncc(CN2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)c1,[M+H]+,550943,550945,416.1888,81,60.0,Cc1cc(CN2CCC(=C3c4c(cc(Cl)cc4)CCc4c3nccc4)CC2)cnc1,7 +pos,val,4016,POS-C027091,Cc1cncc2cccc(S(=O)(=O)N3CCCNC[C@@H]3C)c12,[M+H]+,519936,519938,320.14272,59,60.0,Cc1cncc2cccc(S(=O)(=O)N3CCCNC[C@@H]3C)c12,4 +pos,val,4017,POS-C027101,Cc1cnccc1OCC1CCN(C(=O)c2cnccn2)CC1,[M+H]+,181143,181145,313.1659,16,60.0,Cc1cnccc1OCC1CCN(C(=O)c2cnccn2)CC1,7 +pos,val,4018,POS-C027106,Cc1cnccc1OCC1CCN(c2cccnc2C#N)CC1,[M+H]+,218449,218451,309.17099,107,15.0,Cc1cnccc1OCC1CCN(c2cccnc2C#N)CC1,6 +pos,val,4019,POS-C027111,Cc1cnccc1OCC1CCN(c2ncncc2F)CC1,[M+H]+,137517,137519,303.16156,149,20.0,Cc1cnccc1OCC1CCN(c2ncncc2F)CC1,7 +pos,val,4020,POS-C027113,Cc1cncnc1-c1noc(CC2CCN(CC(F)F)CC2)n1,[M+H]+,102166,102168,324.16304,121,20.0,Cc1cncnc1-c1noc(CC2CCN(CC(F)F)CC2)n1,7 +pos,val,4021,POS-C027114,Cc1cncnc1N1CC2CN(c3cccnc3C#N)CC2C1,[M+H]+,173096,173098,307.16657,118,20.0,Cc1cncnc1N1CC2CN(c3cccnc3C#N)CC2C1,4 +pos,val,4022,POS-C027115,Cc1cncnc1N1CC2CN(c3nc4cnccc4s3)CC2C1,[M+H]+,173463,173465,339.13864,87,60.0,Cc1cncnc1N1CC2CN(c3nc4c(ccnc4)s3)CC2C1,10 +pos,val,4023,POS-C027122,Cc1cnn(-c2cc(N3CCN(C(=O)C4CCCO4)CC3)ncn2)c1,[M+H]+,189136,189138,343.1877,9,60.0,Cc1cnn(-c2cc(N3CCN(C(=O)C4CCCO4)CC3)ncn2)c1,4 +pos,val,4024,POS-C027131,Cc1cnn(-c2ccc(C(=O)O)cc2)c1,[M+H]+,503943,503945,203.0815,44,20.0,Cc1cn(-c2ccc(C(=O)O)cc2)nc1,7 +pos,val,4025,POS-C027141,Cc1cnn(C)c1S(=O)(=O)NC1CCN(CC(F)(F)F)CC1,[M+H]+,31972,31974,341.12536,53,60.0,Cc1c(S(=O)(=O)NC2CCN(CC(F)(F)F)CC2)n(C)nc1,4 +pos,val,4026,POS-C027142,Cc1cnn(C)c1S(=O)(=O)NCC(C(=O)O)c1ccccc1,[M+H]+,69400,69402,324.10125,44,20.0,Cc1c(S(=O)(=O)NCC(C(=O)O)c2ccccc2)n(C)nc1,4 +pos,val,4027,POS-C027143,Cc1cnn(C)c1S(=O)(=O)NCC(Cc1ccccn1)C(=O)O,[M+H]+,454775,454777,339.11215,110,20.0,Cc1c(S(=O)(=O)NCC(Cc2ccccn2)C(=O)O)n(C)nc1,6 +pos,val,4028,POS-C027154,Cc1cnn(C2CC3CCC(C2)N3C(=O)Nc2c(F)cccc2F)c1,[M+H]+,216468,216470,347.16779,43,20.0,Cc1cnn(C2CC3CCC(C2)N3C(=O)Nc2c(F)cccc2F)c1,7 +pos,val,4029,POS-C027157,Cc1cnn(C2CC3CCC(C2)N3CC2CCS(=O)(=O)CC2)c1,[M+H]+,526863,526865,338.18967,6,20.0,Cc1cnn(C2CC3CCC(C2)N3CC2CCS(=O)(=O)CC2)c1,15 +pos,val,4030,POS-C027160,Cc1cnn(C2CC3CCC(C2)N3S(=O)(=O)c2cn(C)cn2)c1,[M+H]+,460097,460099,336.14887,41,60.0,Cc1cnn(C2CC3CCC(C2)N3S(=O)(=O)c2cn(C)cn2)c1,7 +pos,val,4031,POS-C027162,Cc1cnn(C2CCCN(C(=O)c3ccnc4c(C(N)=O)cnn34)C2)c1,[M+H]+,468816,468818,354.1673,143,20.0,Cc1cn(C2CCCN(C(=O)c3ccnc4c(C(N)=O)cnn34)C2)nc1,4 +pos,val,4032,POS-C027176,Cc1cnn(CC2CN(C(=O)c3cc(Br)cs3)C2)c1,[M+H]+,41077,41079,340.01137,26,45.0,Cc1cnn(CC2CN(C(=O)c3cc(Br)cs3)C2)c1,9 +pos,val,4033,POS-C027177,Cc1cnn(CC2CN(C(=O)c3cc(Cl)cc(Cl)c3)C2)c1,[M+H]+,89095,89097,324.06649,84,20.0,Cc1cnn(CC2CN(C(=O)c3cc(Cl)cc(Cl)c3)C2)c1,4 +pos,val,4034,POS-C027185,Cc1cnn(CC2CN(S(=O)(=O)CCc3ccccc3)C2)c1,[M+H]+,520072,520074,320.14272,11,20.0,Cc1cnn(CC2CN(S(=O)(=O)CCc3ccccc3)C2)c1,7 +pos,val,4035,POS-C027201,Cc1coc(C)c1C(=O)NCC(=O)NC1CCCCC1,[M+H]+,110247,110249,279.17032,23,20.0,Cc1coc(C)c1C(=O)NCC(=O)NC1CCCCC1,4 +pos,val,4036,POS-C027209,Cc1cs/c(=N\C(=O)c2ccccc2)n1CCc1ccccc1,[M+H]+,478510,478512,323.12126,9,20.0,Cc1cs/c(=N\C(=O)c2ccccc2)n1CCc1ccccc1,7 +pos,val,4037,POS-C027211,Cc1csc(-c2c(N)nn3c(-c4ccccc4)ccnc23)n1,[M+H]+,119605,119607,308.09644,59,60.0,Cc1csc(-c2c(N)nn3c(-c4ccccc4)ccnc23)n1,4 +pos,val,4038,POS-C027212,Cc1csc(-c2cc(S(=O)(=O)N3CCN(c4ncccn4)CC3)c(C)n2C)n1,[M+H]+,226412,226414,419.13184,150,20.0,Cc1csc(-c2cc(S(=O)(=O)N3CCN(c4ncccn4)CC3)c(C)n2C)n1,4 +pos,val,4039,POS-C027217,Cc1csc(-c2cc(S(=O)(=O)Nc3cc(F)ccc3Cl)cn2CC(=O)N2CCCC2)n1,[M+H]+,281353,281355,483.07221,40,60.0,Cc1csc(-c2cc(S(=O)(=O)Nc3cc(F)ccc3Cl)cn2CC(=O)N2CCCC2)n1,7 +pos,val,4040,POS-C027236,Cc1csc(C(=O)N2CCC(Oc3ncc(Cl)cn3)C2)c1,[M+H]+,453781,453783,324.0568,24,60.0,Cc1csc(C(=O)N2CCC(Oc3ncc(Cl)cn3)C2)c1,12 +pos,val,4041,POS-C027268,Cc1csc(CCNC(=O)CC(c2ccsc2)n2cccc2)n1,[M+H]+,176694,176696,346.10423,6,30.0,Cc1csc(CCNC(=O)CC(c2ccsc2)n2cccc2)n1,7 +pos,val,4042,POS-C027270,Cc1csc(CCNC(=O)c2sc(Cl)nc2-c2ccccc2)n1,[M+H]+,515896,515898,364.03396,17,30.0,Cc1csc(CCNC(=O)c2c(-c3ccccc3)nc(Cl)s2)n1,4 +pos,val,4043,POS-C027272,Cc1csc(CN2CCN(C(=O)Cc3cccs3)CC2)n1,[M+H]+,103557,103559,322.10423,24,30.0,Cc1csc(CN2CCN(C(=O)Cc3cccs3)CC2)n1,7 +pos,val,4044,POS-C027283,Cc1csc(NC(=O)CN2CCC3(CC2)NC(=O)N(Cc2ccccc2)C3=O)n1,[M+H]+,290760,290762,414.15944,5,20.0,Cc1csc(NC(=O)CN2CCC3(CC2)NC(=O)N(Cc2ccccc2)C3=O)n1,7 +pos,val,4045,POS-C027288,Cc1csc(NC(=O)N2CCCC3(CCCCC3)C2)n1,[M+H]+,112753,112755,294.16346,105,20.0,Cc1csc(NC(=O)N2CCCC3(CCCCC3)C2)n1,7 +pos,val,4046,POS-C027289,Cc1csc(NC(=O)c2cn(Cc3cccc(F)c3)nc2OCc2cccc(F)c2)n1,[M+H]+,544513,544515,441.11913,25,20.0,Cc1csc(NC(=O)c2cn(Cc3cccc(F)c3)nc2OCc2cccc(F)c2)n1,15 +pos,val,4047,POS-C027293,Cc1csc(SCC(=O)Nc2c(Cl)cccc2Cl)n1,[M+H]+,21531,21533,332.96844,34,60.0,Cc1csc(SCC(=O)Nc2c(Cl)cccc2Cl)n1,7 +pos,val,4048,POS-C027303,Cc1csc2c(N3CCN(c4ncccn4)CC3)ncnc12,[M+H]+,458016,458018,313.12299,58,60.0,Cc1csc2c(N3CCN(c4ncccn4)CC3)ncnc12,7 +pos,val,4049,POS-C027305,Cc1csc2c(N[C@@H](C)CN3CCN(S(=O)(=O)c4ccc(Cl)c(Cl)c4)CC3)ncnc12,[M+H]+,288683,288685,500.0743,52,60.0,Cc1csc2c1ncnc2N[C@@H](C)CN1CCN(S(=O)(=O)c2cc(Cl)c(Cl)cc2)CC1,7 +pos,val,4050,POS-C027308,Cc1csc2ncc(C(=O)O)c(=O)n12,[M+H]+,502271,502273,211.01719,9,60.0,Cc1csc2ncc(C(=O)O)c(=O)n12,4 +pos,val,4051,POS-C027309,Cc1csc2ncc(C(=O)O)n12,[M+H]+,432862,432864,183.02227,20,20.0,Cc1csc2ncc(C(=O)O)n12,7 +pos,val,4052,POS-C027311,Cc1cscc1NC(=O)N1CCC(O)(C(F)(F)F)CC1,[M+H]+,27527,27529,309.08791,24,20.0,Cc1cscc1NC(=O)N1CCC(O)(C(F)(F)F)CC1,7 +pos,val,4053,POS-C027315,Cc1n[nH]c(=O)c(C(=O)O)c1C,[M+H]+,433875,433877,169.06077,103,20.0,Cc1n[nH]c(=O)c(C(=O)O)c1C,4 +pos,val,4054,POS-C027316,Cc1n[nH]c(=O)c2nn(-c3cccc(C(F)(F)F)c3)c(C)c12,[M+H]+,56407,56409,309.09577,57,60.0,Cc1n[nH]c(=O)c2nn(-c3cccc(C(F)(F)F)c3)c(C)c12,5 +pos,val,4055,POS-C027331,Cc1n[nH]c(C)c1CC(=O)N1CCC(c2ccccc2F)CC1,[M+H]+,223776,223778,316.18197,74,20.0,Cc1n[nH]c(C)c1CC(=O)N1CCC(c2ccccc2F)CC1,6 +pos,val,4056,POS-C027334,Cc1n[nH]c(C)c1CC(=O)N1CCOC(CC(=O)O)C1,[M+H]+,50381,50383,282.14483,20,20.0,Cc1n[nH]c(C)c1CC(=O)N1CCOC(CC(=O)O)C1,7 +pos,val,4057,POS-C027345,Cc1n[nH]c(C)c1CCC(=O)N1CC(C)c2ccccc21,[M+H]+,182813,182815,284.17574,95,20.0,Cc1n[nH]c(C)c1CCC(=O)N1CC(C)c2ccccc21,7 +pos,val,4058,POS-C027347,Cc1n[nH]c(C)c1CCC(=O)N1CCC(N2CCCC2)C1,[M+H]+,154237,154239,291.21794,36,60.0,Cc1n[nH]c(C)c1CCC(=O)N1CCC(N2CCCC2)C1,4 +pos,val,4059,POS-C027354,Cc1n[nH]c(C)c1CNC(=O)CCc1nc(=O)c2ccccc2[nH]1,[M+H]+,177512,177514,326.16115,15,20.0,Cc1n[nH]c(C)c1CNC(=O)CCc1nc(=O)c2ccccc2[nH]1,4 +pos,val,4060,POS-C027356,Cc1n[nH]c(C)c1Cc1sc2c(c1C(=O)N1C[C@H](O)CO1)c(=O)n(C)c(=O)n2CC(C)C,[M+H]+,323493,323495,462.18057,122,60.0,Cc1n[nH]c(C)c1Cc1c(C(=O)N2C[C@H](O)CO2)c2c(s1)n(CC(C)C)c(=O)n(C)c2=O,4 +pos,val,4061,POS-C027357,Cc1n[nH]c(C)c1NC(=O)C1CC(=O)N(c2ccccc2)C1,[M+H]+,462683,462685,299.15025,117,20.0,Cc1n[nH]c(C)c1NC(=O)C1CC(=O)N(c2ccccc2)C1,7 +pos,val,4062,POS-C027373,Cc1n[nH]c(SCC(=O)Nc2ccccc2)nc1=O,[M+H]+,24596,24598,277.07537,39,60.0,Cc1n[nH]c(SCC(=O)Nc2ccccc2)nc1=O,4 +pos,val,4063,POS-C027381,Cc1nc(-c2cc(C(=O)N3CCC(c4ccc(C#N)cc4)CC3)c(C)cc2C2CCC2)n[nH]1,[M+H]+,496911,496913,440.24449,13,45.0,Cc1nc(-c2c(C3CCC3)cc(C)c(C(=O)N3CCC(c4ccc(C#N)cc4)CC3)c2)n[nH]1,9 +pos,val,4064,POS-C027393,Cc1nc(-c2cc3cccc(C)c3nc2NCCc2ccccn2)no1,[M+H]+,280584,280586,346.16624,113,20.0,Cc1nc(-c2cc3cccc(C)c3nc2NCCc2ccccn2)no1,12 +pos,val,4065,POS-C027402,Cc1nc(-c2ccc(CC(=O)O)cc2)cs1,[M+H]+,23091,23093,234.05833,60,20.0,Cc1nc(-c2ccc(CC(=O)O)cc2)cs1,4 +pos,val,4066,POS-C027404,Cc1nc(-c2ccc(F)cc2)nc(OCCCN2CCCCC2)c1Cl,[M+H]+,480116,480118,364.15864,18,60.0,Cc1c(Cl)c(OCCCN2CCCCC2)nc(-c2ccc(F)cc2)n1,7 +pos,val,4067,POS-C027408,Cc1nc(-c2ccc(NC(=O)CN3C(=O)NC(C)(c4ccc5ccccc5c4)C3=O)cc2)n[nH]1,[M+H]+,374667,374669,455.18261,82,20.0,Cc1nc(-c2ccc(NC(=O)CN3C(=O)NC(C)(c4cc5ccccc5cc4)C3=O)cc2)n[nH]1,7 +pos,val,4068,POS-C027419,Cc1nc(-c2ccc3c(c2)n(CC(=O)NC2CC2)c(=O)n3C(C)C)no1,[M+H]+,222362,222364,356.17172,9,20.0,Cc1nc(-c2cc3c(cc2)n(C(C)C)c(=O)n3CC(=O)NC2CC2)no1,4 +pos,val,4069,POS-C027420,Cc1nc(-c2cccc(-c3noc(COc4ccc(F)cc4)n3)c2)cs1,[M+H]+,239375,239377,368.08635,10,45.0,Cc1nc(-c2cccc(-c3noc(COc4ccc(F)cc4)n3)c2)cs1,7 +pos,val,4070,POS-C027424,Cc1nc(-c2cccc(NC(=O)NCCC3CCN(C)CC3)c2)no1,[M+H]+,233800,233802,344.2081,8,20.0,Cc1nc(-c2cc(NC(=O)NCCC3CCN(C)CC3)ccc2)no1,4 +pos,val,4071,POS-C027441,Cc1nc(-c2ccccc2)ncc1C(=O)NC1CCC(CO)CC1,[M+H]+,480233,480235,326.1863,19,45.0,Cc1nc(-c2ccccc2)ncc1C(=O)NC1CCC(CO)CC1,7 +pos,val,4072,POS-C027447,Cc1nc(-c2ccccc2)sc1C(=O)N[C@@H](CCCNC(N)=O)C(=O)O,[M+H]+,469582,469584,377.1278,25,15.0,Cc1c(C(=O)N[C@@H](CCCNC(N)=O)C(=O)O)sc(-c2ccccc2)n1,7 +pos,val,4073,POS-C027455,Cc1nc(-c2ccccc2F)sc1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,[M+H]+,329202,329204,424.11257,69,45.0,Cc1c(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)sc(-c2ccccc2F)n1,4 +pos,val,4074,POS-C027458,Cc1nc(-c2ccccc2NC(=O)NC2CCC2)cs1,[M+H]+,97098,97100,288.11651,44,15.0,Cc1nc(-c2ccccc2NC(=O)NC2CCC2)cs1,4 +pos,val,4075,POS-C027459,Cc1nc(-c2ccccc2NC(=O)c2ccc3nccnc3c2)cs1,[M+H]+,477764,477766,347.09611,13,20.0,Cc1nc(-c2ccccc2NC(=O)c2ccc3nccnc3c2)cs1,4 +pos,val,4076,POS-C027462,Cc1nc(-c2cccnc2)[nH]c(=O)c1CC(=O)NC(C)C1CC1,[M+H]+,180979,180981,313.1659,132,20.0,Cc1c(CC(=O)NC(C)C2CC2)c(=O)[nH]c(-c2cnccc2)n1,4 +pos,val,4077,POS-C027469,Cc1nc(-c2ccco2)sc1CNC(=O)NCc1ccc(F)cc1,[M+H]+,522693,522695,346.102,5,20.0,Cc1nc(-c2ccco2)sc1CNC(=O)NCc1ccc(F)cc1,4 +pos,val,4078,POS-C027472,Cc1nc(-c2cccs2)c(CCC(=O)NC2CCCC2)s1,[M+H]+,143180,143182,321.10898,11,20.0,Cc1nc(-c2cccs2)c(CCC(=O)NC2CCCC2)s1,7 +pos,val,4079,POS-C027487,Cc1nc(-c2cnn(C)c2)sc1C(=O)O,[M+H]+,446413,446415,224.04882,113,20.0,Cc1c(C(=O)O)sc(-c2cn(C)nc2)n1,7 +pos,val,4080,POS-C027489,Cc1nc(-c2nc3c(s2)CN(C(=O)COc2ccc(Cl)cc2)CC3)cs1,[M+H]+,203291,203293,406.04452,150,20.0,Cc1nc(-c2nc3c(CN(C(=O)COc4ccc(Cl)cc4)CC3)s2)cs1,4 +pos,val,4081,POS-C027492,Cc1nc(-c2ncccn2)sc1C(=O)OC(C)c1ccncc1,[M+H]+,515975,515977,327.09102,35,60.0,Cc1c(C(=O)OC(C)c2ccncc2)sc(-c2ncccn2)n1,7 +pos,val,4082,POS-C027501,Cc1nc(-n2cccc2)sc1C(=O)N1CC(n2ccnn2)C1,[M+H]+,62200,62202,315.10226,150,20.0,Cc1nc(-n2cccc2)sc1C(=O)N1CC(n2ccnn2)C1,7 +pos,val,4083,POS-C027509,Cc1nc(-n2cccc2)sc1C(=O)Nc1cnn(CC2CCCCO2)c1,[M+H]+,222269,222271,372.14887,14,20.0,Cc1nc(-n2cccc2)sc1C(=O)Nc1cnn(CC2CCCCO2)c1,7 +pos,val,4084,POS-C027511,Cc1nc(-n2cnc3ccccc32)c2c3c(sc2n1)CCC3,[M+H]+,465977,465979,307.10119,35,20.0,Cc1nc(-n2cnc3ccccc32)c2c3c(sc2n1)CCC3,5 +pos,val,4085,POS-C027517,Cc1nc(=O)c2cccc(O)c2[nH]1,[M+H]+,445512,445514,177.06585,66,20.0,Cc1nc(=O)c2c([nH]1)c(O)ccc2,4 +pos,val,4086,POS-C027520,Cc1nc(C#Cc2ccnc(Cl)c2)c(C)n1-c1ccc(OC(F)(F)F)cc1,[M+H]+,238838,238840,392.0772,121,60.0,Cc1nc(C#Cc2cc(Cl)ncc2)c(C)n1-c1ccc(OC(F)(F)F)cc1,5 +pos,val,4087,POS-C027523,Cc1nc(C(=O)N(C)C)ccc1C(=O)O,[M+H]+,446857,446859,209.09207,32,20.0,Cc1c(C(=O)O)ccc(C(=O)N(C)C)n1,7 +pos,val,4088,POS-C027525,Cc1nc(C(=O)N(C)CC(C)O)ccc1C(=O)O,[M+H]+,29517,29519,253.11828,25,15.0,Cc1c(C(=O)O)ccc(C(=O)N(C)CC(C)O)n1,4 +pos,val,4089,POS-C027543,Cc1nc(C(=O)N2C[C@H]3COC[C@@]3(C(=O)O)C2)c[nH]1,[M+H]+,27840,27842,266.11353,47,20.0,Cc1nc(C(=O)N2C[C@H]3COC[C@@]3(C(=O)O)C2)c[nH]1,4 +pos,val,4090,POS-C027547,Cc1nc(C(=O)NC2(C(=O)O)CCSC2)cs1,[M+H]+,2692,2694,273.03621,150,20.0,Cc1nc(C(=O)NC2(C(=O)O)CCSC2)cs1,7 +pos,val,4091,POS-C027565,Cc1nc(C(=O)O)c(-c2ccc(F)cc2)s1,[M+H]+,20106,20108,238.03325,12,20.0,Cc1nc(C(=O)O)c(-c2ccc(F)cc2)s1,7 +pos,val,4092,POS-C027569,Cc1nc(C(=O)O)c2ccccn12,[M+H]+,445394,445396,177.06585,32,20.0,Cc1nc(C(=O)O)c2ccccn12,7 +pos,val,4093,POS-C027586,Cc1nc(C(C)C)ccc1C(=O)N1CCC(Oc2ccccn2)C1,[M+H]+,480223,480225,326.1863,11,20.0,Cc1c(C(=O)N2CCC(Oc3ccccn3)C2)ccc(C(C)C)n1,7 +pos,val,4094,POS-C027588,Cc1nc(C(C)C)oc1C(=O)N1CC(C)Oc2c(Cl)cccc21,[M+H]+,174044,174046,335.1157,85,60.0,Cc1c(C(=O)N2CC(C)Oc3c2cccc3Cl)oc(C(C)C)n1,7 +pos,val,4095,POS-C027593,Cc1nc(C(F)F)cc(N2CCN(Cc3ncon3)CC2)n1,[M+H]+,45072,45074,311.14264,29,30.0,Cc1nc(C(F)F)cc(N2CCN(Cc3ncon3)CC2)n1,7 +pos,val,4096,POS-C027597,Cc1nc(C(NC(=O)C2CC2c2ccc(C(F)(F)F)cc2)c2ccccc2)n[nH]1,[M+H]+,485952,485954,401.15837,133,20.0,Cc1nc(C(NC(=O)C2CC2c2ccc(C(F)(F)F)cc2)c2ccccc2)n[nH]1,7 +pos,val,4097,POS-C027599,Cc1nc(C)c(-c2ccc(=O)n(CC3CCNCC3)n2)s1,[M+H]+,106996,106998,305.14306,16,30.0,Cc1nc(C)c(-c2nn(CC3CCNCC3)c(=O)cc2)s1,15 +pos,val,4098,POS-C027609,Cc1nc(C)c(C(=O)N2CCC(COc3ncccc3C)CC2)s1,[M+H]+,227879,227881,346.15837,18,60.0,Cc1nc(C)c(C(=O)N2CCC(COc3ncccc3C)CC2)s1,7 +pos,val,4099,POS-C027616,Cc1nc(C)c(C(=O)N2CCCCC(c3ccc(Cl)cc3)C2)s1,[M+H]+,220156,220158,349.11359,37,60.0,Cc1nc(C)c(C(=O)N2CCCCC(c3ccc(Cl)cc3)C2)s1,5 +pos,val,4100,POS-C027619,Cc1nc(C)c(C(=O)NC(C)(C(=O)O)C(C)C)s1,[M+H]+,31377,31379,271.11109,18,45.0,Cc1nc(C)c(C(=O)NC(C)(C(=O)O)C(C)C)s1,7 +pos,val,4101,POS-C027620,Cc1nc(C)c(C(=O)NC2CCC(Oc3ccccn3)CC2)s1,[M+H]+,525528,525530,332.14272,84,20.0,Cc1nc(C)c(C(=O)NC2CCC(Oc3ccccn3)CC2)s1,7 +pos,val,4102,POS-C027654,Cc1nc(C)c(CN2CCCC(C(=O)N3CCSCC3)C2)s1,[M+H]+,153692,153694,340.15118,14,30.0,Cc1nc(C)c(CN2CCCC(C(=O)N3CCSCC3)C2)s1,7 +pos,val,4103,POS-C027665,Cc1nc(C)c(F)c(N2CCN(c3nc4ccccc4s3)CC2)n1,[M+H]+,171214,171216,344.13397,9,20.0,Cc1nc(C)c(F)c(N2CCN(c3nc4ccccc4s3)CC2)n1,7 +pos,val,4104,POS-C027674,Cc1nc(C)c2c(n1)N(Cc1ccc(-c3ccccc3-c3nn[nH]n3)cc1)C(=O)CC2,[M+H]+,350298,350300,412.18803,13,20.0,Cc1nc(C)c2CCC(=O)N(Cc3ccc(-c4ccccc4-c4n[nH]nn4)cc3)c2n1,14 +pos,val,4105,POS-C027675,Cc1nc(C)c2c(n1)N(Cc1ccc(Br)cc1)C(=O)CC2,[M+H]+,125336,125338,346.05495,22,45.0,Cc1nc(C)c2c(n1)N(Cc1ccc(Br)cc1)C(=O)CC2,7 +pos,val,4106,POS-C027678,Cc1nc(C)n(C(C)CNC(=O)c2ccc3c(c2)OCO3)n1,[M+H]+,100781,100783,303.14517,12,20.0,Cc1nc(C)n(C(C)CNC(=O)c2ccc3c(c2)OCO3)n1,7 +pos,val,4107,POS-C027679,Cc1nc(C)n(C(C)CNC(=O)c2cccc(Br)c2)n1,[M+H]+,67924,67926,337.06585,17,20.0,Cc1nc(C)n(C(C)CNC(=O)c2cccc(Br)c2)n1,4 +pos,val,4108,POS-C027686,Cc1nc(C2(NC(=O)CC(C)c3ccccc3)CCCC2)no1,[M+H]+,227367,227369,314.1863,25,60.0,Cc1nc(C2(NC(=O)CC(C)c3ccccc3)CCCC2)no1,7 +pos,val,4109,POS-C027709,Cc1nc(C2CCCCN2C(=O)[C@@H]2CCCO2)no1,[M+H]+,50181,50183,266.14992,24,30.0,Cc1nc(C2CCCCN2C(=O)[C@@H]2CCCO2)no1,7 +pos,val,4110,POS-C027710,Cc1nc(C2CCCCN2C(=O)c2cnc3ccc(F)cc3c2)no1,[M+H]+,206611,206613,341.14083,45,20.0,Cc1nc(C2CCCCN2C(=O)c2cnc3ccc(F)cc3c2)no1,7 +pos,val,4111,POS-C027713,Cc1nc(C2CCCN(c3nc(-c4cccnc4)nc4c3CCC4)C2)n[nH]1,[M+H]+,290873,290875,362.20877,87,60.0,Cc1nc(C2CCCN(c3nc(-c4cnccc4)nc4c3CCC4)C2)n[nH]1,5 +pos,val,4112,POS-C027720,Cc1nc(C2CCN(C(=O)C3(c4ccccc4)CC3)CC2)n[nH]1,[M+H]+,475574,475576,311.18664,23,20.0,Cc1nc(C2CCN(C(=O)C3(c4ccccc4)CC3)CC2)n[nH]1,7 +pos,val,4113,POS-C027728,Cc1nc(C2CCN(C)CC2)c2n1CCN(C(=O)Cn1cnnn1)C2,[M+H]+,153178,153180,345.21458,77,60.0,Cc1nc(C2CCN(C)CC2)c2CN(C(=O)Cn3cnnn3)CCn12,7 +pos,val,4114,POS-C027730,Cc1nc(C2CCNCC2)sc1C(=O)O,[M+H]+,4394,4396,227.08487,150,60.0,Cc1c(C(=O)O)sc(C2CCNCC2)n1,7 +pos,val,4115,POS-C027737,Cc1nc(CC(=O)N2CCCCC2C(N)=O)n[nH]1,[M+H]+,18053,18055,252.1455,89,20.0,Cc1nc(CC(=O)N2CCCCC2C(N)=O)n[nH]1,4 +pos,val,4116,POS-C027754,Cc1nc(CCNC(=O)c2c(C)cc(C)n(CC3CC3)c2=O)cs1,[M+H]+,227913,227915,346.15837,18,30.0,Cc1nc(CCNC(=O)c2c(C)cc(C)n(CC3CC3)c2=O)cs1,7 +pos,val,4117,POS-C027757,Cc1nc(CN(C)C(=O)C[C@@H]2CCCC[C@H]2O)no1,[M+H]+,52052,52054,268.16557,18,15.0,Cc1nc(CN(C)C(=O)C[C@@H]2CCCC[C@H]2O)no1,4 +pos,val,4118,POS-C027762,Cc1nc(CN2CCC(CNC(=O)c3cn(C)nc3C(C)(C)C)CC2)oc1C,[M+H]+,327100,327102,388.2707,29,20.0,Cc1c(C)oc(CN2CCC(CNC(=O)c3cn(C)nc3C(C)(C)C)CC2)n1,7 +pos,val,4119,POS-C027764,Cc1nc(CN2CCC(COc3ccncc3C)CC2)no1,[M+H]+,149073,149075,303.18155,87,20.0,Cc1nc(CN2CCC(COc3ccncc3C)CC2)no1,4 +pos,val,4120,POS-C027765,Cc1nc(CN2CCC(NS(=O)(=O)C3CC3)CC2)cs1,[M+H]+,52006,52008,316.1148,24,60.0,Cc1nc(CN2CCC(NS(=O)(=O)C3CC3)CC2)cs1,7 +pos,val,4121,POS-C027771,Cc1nc(CN2CCCN(C(=O)Nc3cccc(Cl)c3)CC2)cs1,[M+H]+,182296,182298,365.11974,15,15.0,Cc1nc(CN2CCCN(C(=O)Nc3cc(Cl)ccc3)CC2)cs1,7 +pos,val,4122,POS-C027778,Cc1nc(CN2CCN(c3ccc(C(=O)Nc4ccccc4)nn3)CC2)n[nH]1,[M+H]+,260835,260837,379.19893,40,30.0,Cc1nc(CN2CCN(c3nnc(C(=O)Nc4ccccc4)cc3)CC2)n[nH]1,7 +pos,val,4123,POS-C027783,Cc1nc(CN2CCOC(C(=O)N3CCOCC3)C2)cs1,[M+H]+,76941,76943,312.13764,34,60.0,Cc1nc(CN2CCOC(C(=O)N3CCOCC3)C2)cs1,7 +pos,val,4124,POS-C027786,Cc1nc(CNC(=O)C2CCCc3ccccc32)sc1C(=O)O,[M+H]+,467979,467981,331.11109,24,60.0,Cc1c(C(=O)O)sc(CNC(=O)C2CCCc3ccccc32)n1,4 +pos,val,4125,POS-C027802,Cc1nc(CSc2nnc(-c3ccc(Cl)cc3)o2)cs1,[M+H]+,35887,35889,324.00266,12,60.0,Cc1nc(CSc2nnc(-c3ccc(Cl)cc3)o2)cs1,7 +pos,val,4126,POS-C027807,Cc1nc(Cl)cc(N2CCN(C(=O)OC(C)(C)C)CC2)n1,[M+H]+,76464,76466,313.14258,41,60.0,Cc1nc(Cl)cc(N2CCN(C(=O)OC(C)(C)C)CC2)n1,7 +pos,val,4127,POS-C027826,Cc1nc(N)n(CC(=O)NCc2ccc(F)cc2)c(=O)c1C,[M+H]+,95893,95895,305.14083,13,20.0,Cc1nc(N)n(CC(=O)NCc2ccc(F)cc2)c(=O)c1C,4 +pos,val,4128,POS-C027839,Cc1nc(N2CC(N3CCNC(=O)C3)C2)c(C#N)c(C)c1Cl,[M+H]+,98535,98537,320.12726,127,20.0,Cc1nc(N2CC(N3CCNC(=O)C3)C2)c(C#N)c(C)c1Cl,4 +pos,val,4129,POS-C027849,Cc1nc(N2CCC(COc3ccc(F)cn3)C2)c2cnn(C)c2n1,[M+H]+,175112,175114,343.16771,66,60.0,Cc1nc(N2CCC(COc3ccc(F)cn3)C2)c2cnn(C)c2n1,7 +pos,val,4130,POS-C027856,Cc1nc(N2CCC3(CC2)CO[C@@H](C)[C@H]3N)c(CO)nc1-c1cccc(Cl)c1Cl,[M+H]+,321244,321246,437.15056,84,60.0,Cc1c(-c2c(Cl)c(Cl)ccc2)nc(CO)c(N2CCC3(CC2)CO[C@@H](C)[C@H]3N)n1,23 +pos,val,4131,POS-C027859,Cc1nc(N2CCCC(c3nc4ccccc4o3)C2)cc(C(F)(F)F)n1,[M+H]+,206204,206206,363.14272,6,45.0,Cc1nc(C(F)(F)F)cc(N2CCCC(c3nc4ccccc4o3)C2)n1,7 +pos,val,4132,POS-C027861,Cc1nc(N2CCCC2)cc(N2CCN(c3nccs3)CC2)n1,[M+H]+,520782,520784,331.16994,47,60.0,Cc1nc(N2CCCC2)cc(N2CCN(c3nccs3)CC2)n1,7 +pos,val,4133,POS-C027864,Cc1nc(N2CCCC2)nc(C)c1NC(=O)c1ccc2c(c1)OCO2,[M+H]+,219162,219164,341.16082,61,60.0,Cc1nc(N2CCCC2)nc(C)c1NC(=O)c1ccc2c(c1)OCO2,5 +pos,val,4134,POS-C027876,Cc1nc(N2CCN(C(=O)c3ccc(COC(C)C)o3)CC2)[nH]c(=O)c1F,[M+H]+,227244,227246,379.17761,68,30.0,Cc1c(F)c(=O)[nH]c(N2CCN(C(=O)c3ccc(COC(C)C)o3)CC2)n1,15 +pos,val,4135,POS-C027877,Cc1nc(N2CCN(C(=O)c3cn[nH]c3C)CC2)sc1C,[M+H]+,74361,74363,306.13831,9,20.0,Cc1c(C)sc(N2CCN(C(=O)c3c(C)[nH]nc3)CC2)n1,7 +pos,val,4136,POS-C027880,Cc1nc(N2CCN(C)CC2)nc(C)c1NC(=O)Nc1ccccc1,[M+H]+,232374,232376,341.20844,6,20.0,Cc1nc(N2CCN(C)CC2)nc(C)c1NC(=O)Nc1ccccc1,7 +pos,val,4137,POS-C027881,Cc1nc(N2CCN(C)CC2)nc(C)c1NC(=O)c1cccc(F)c1,[M+H]+,224150,224152,344.18811,6,20.0,Cc1nc(N2CCN(C)CC2)nc(C)c1NC(=O)c1cccc(F)c1,6 +pos,val,4138,POS-C027888,Cc1nc(N2CCN(Cc3ccccc3)CC2)nc2c1C(=O)CC(c1ccc(Cl)cc1)C2,[M+H]+,495725,495727,447.19461,12,45.0,Cc1nc(N2CCN(Cc3ccccc3)CC2)nc2c1C(=O)CC(c1ccc(Cl)cc1)C2,4 +pos,val,4139,POS-C027907,Cc1nc(N2CCOCC2)sc1CC(=O)O,[M+H]+,447073,447075,243.07979,14,60.0,Cc1c(CC(=O)O)sc(N2CCOCC2)n1,6 +pos,val,4140,POS-C027928,Cc1nc(NC(=O)c2ccc(Br)o2)ccc1Cl,[M+H]+,19732,19734,314.95304,85,20.0,Cc1nc(NC(=O)c2ccc(Br)o2)ccc1Cl,4 +pos,val,4141,POS-C027936,Cc1nc(NC(C)c2ccccc2C)c2cnn(C)c2n1,[M+H]+,139775,139777,282.17132,31,60.0,Cc1nc(NC(C)c2ccccc2C)c2cnn(C)c2n1,7 +pos,val,4142,POS-C027941,Cc1nc(NC2CC2)sc1C(=O)NCCc1c[nH]c2ccccc12,[M+H]+,219381,219383,341.14306,111,45.0,Cc1c(C(=O)NCCc2c[nH]c3ccccc23)sc(NC2CC2)n1,4 +pos,val,4143,POS-C027948,Cc1nc(NCC(F)(F)CN)c(Cl)cc1C#N,[M+H]+,1116,1118,261.07131,66,60.0,Cc1nc(NCC(F)(F)CN)c(Cl)cc1C#N,7 +pos,val,4144,POS-C027950,Cc1nc(NCC2CC3C=CC2CC3)cc2nncn12,[M+H]+,103576,103578,270.17132,66,20.0,Cc1nc(NCC2CC3C=CC2CC3)cc2nncn12,4 +pos,val,4145,POS-C027953,Cc1nc(NCCNC(=O)CCCc2ccccc2)cc(-n2ccnc2C)n1,[M+H]+,322262,322264,379.22409,130,20.0,Cc1nc(NCCNC(=O)CCCc2ccccc2)cc(-n2ccnc2C)n1,6 +pos,val,4146,POS-C027956,Cc1nc(NCCNC(=O)c2ccc(Cl)cc2)cc(Nc2ccccn2)n1,[M+H]+,248448,248450,383.13816,14,45.0,Cc1nc(NCCNC(=O)c2ccc(Cl)cc2)cc(Nc2ccccn2)n1,4 +pos,val,4147,POS-C027963,Cc1nc(NCc2ccc(-c3cccc(C(F)(F)F)c3)o2)n[nH]1,[M+H]+,85819,85821,323.11142,17,20.0,Cc1nc(NCc2ccc(-c3cccc(C(F)(F)F)c3)o2)n[nH]1,7 +pos,val,4148,POS-C027970,Cc1nc(Nc2ccc(C(=O)O)cc2)c2c(C)c(C)sc2n1,[M+H]+,124118,124120,314.09577,86,60.0,Cc1nc(Nc2ccc(C(=O)O)cc2)c2c(C)c(C)sc2n1,4 +pos,val,4149,POS-C027973,Cc1nc(Nc2ccc(F)cc2F)cc(C2CCOCC2)n1,[M+H]+,130025,130027,306.14124,14,20.0,Cc1nc(Nc2ccc(F)cc2F)cc(C2CCOCC2)n1,5 +pos,val,4150,POS-C027976,Cc1nc(Nc2ccc(NC(=O)Cc3ccccc3)cc2)cc(-n2ccnc2)n1,[M+H]+,489409,489411,385.17713,74,45.0,Cc1nc(Nc2ccc(NC(=O)Cc3ccccc3)cc2)cc(-n2ccnc2)n1,4 +pos,val,4151,POS-C027977,Cc1nc(Nc2ccc(OC(F)F)cc2)cc(C(F)F)n1,[M+H]+,36954,36956,302.0911,85,20.0,Cc1nc(Nc2ccc(OC(F)F)cc2)cc(C(F)F)n1,6 +pos,val,4152,POS-C027978,Cc1nc(Nc2ccc(S(C)(=O)=O)cc2)cc(C2CCC2)n1,[M+H]+,138214,138216,318.12707,20,60.0,Cc1nc(Nc2ccc(S(C)(=O)=O)cc2)cc(C2CCC2)n1,7 +pos,val,4153,POS-C027980,Cc1nc(Nc2cnn(C3CCNCC3)c2)nc2c1N(C)C(=O)c1cc3ccccc3cc1N2C,[M+H]+,386504,386506,469.24588,6,20.0,Cc1c2c(nc(Nc3cn(C4CCNCC4)nc3)n1)N(C)c1cc3ccccc3cc1C(=O)N2C,4 +pos,val,4154,POS-C027981,Cc1nc(Nc2n[nH]c3c2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)C3(C)C)c2sccc2n1,[M+H]+,380282,380284,491.23361,46,30.0,Cc1nc(Nc2n[nH]c3c2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)C3(C)C)c2sccc2n1,7 +pos,val,4155,POS-C027984,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(C(=O)COCCOCCOCCNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)Cc3ccccc3)CC2)n1,[M+H]+,422147,422149,923.39993,7,60.0,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(C(=O)COCCOCCOCCNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)Cc3ccccc3)CC2)n1,2 +pos,val,4156,POS-C027987,Cc1nc(Nc2ncc(C(=O)Nc3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3C)s2)cc(N2CCN(CCO)CC2)n1,[M+H]+,405865,405867,641.22647,67,60.0,Cc1nc(Nc2ncc(C(=O)Nc3c(C)ccc(NC(=O)c4cc(C(F)(F)F)ccc4)c3)s2)cc(N2CCN(CCO)CC2)n1,3 +pos,val,4157,POS-C027995,Cc1nc(S(=O)(=O)N2CCSC(c3cccs3)CC2)cn1C,[M+H]+,73565,73567,358.07122,30,30.0,Cc1nc(S(=O)(=O)N2CCSC(c3cccs3)CC2)cn1C,7 +pos,val,4158,POS-C027999,Cc1nc(SCC(=O)N(c2ccccc2)c2ccccc2)oc1C,[M+H]+,246224,246226,339.11617,26,60.0,Cc1nc(SCC(=O)N(c2ccccc2)c2ccccc2)oc1C,7 +pos,val,4159,POS-C028010,Cc1nc(SCCCCN2C(=O)c3ccccc3C2=O)c2c3c(sc2n1)CCC3,[M+H]+,332739,332741,424.1148,22,45.0,Cc1nc(SCCCCN2C(=O)c3ccccc3C2=O)c2c3c(CCC3)sc2n1,7 +pos,val,4160,POS-C028012,Cc1nc(SCc2ccc(F)cc2)c2c3c(sc2n1)CCC3,[M+H]+,161991,161993,331.07335,4,20.0,Cc1nc(SCc2ccc(F)cc2)c2c3c(sc2n1)CCC3,4 +pos,val,4161,POS-C028031,Cc1nc2c(NC(=O)N3CCCC4(CCN(C)CC4)C3)cccc2o1,[M+H]+,269007,269009,343.21285,85,45.0,Cc1nc2c(NC(=O)N3CCCC4(CCN(C)CC4)C3)cccc2o1,7 +pos,val,4162,POS-C028040,Cc1nc2c([nH]1)CC(C(=O)NCc1ccc3c(c1)OCO3)CC2,[M+H]+,175809,175811,314.14992,13,20.0,Cc1nc2c([nH]1)CC(C(=O)NCc1ccc3c(c1)OCO3)CC2,7 +pos,val,4163,POS-C028050,Cc1nc2c(c(N3CC(n4c(C(C)C)nc5ccccc54)C3)n1)CCC2,[M+H]+,320387,320389,348.21827,28,60.0,Cc1nc2c(c(N3CC(n4c(C(C)C)nc5ccccc54)C3)n1)CCC2,5 +pos,val,4164,POS-C028052,Cc1nc2c(c(N3CCC(N(C)S(C)(=O)=O)CC3)n1)CCC2,[M+H]+,113901,113903,325.16927,4,20.0,Cc1nc2c(c(N3CCC(N(C)S(C)(=O)=O)CC3)n1)CCC2,5 +pos,val,4165,POS-C028073,Cc1nc2cc(=O)[nH]n2c(C)c1CCC(=O)N(C)Cc1ccc(Cl)cc1,[M+H]+,254971,254973,373.14258,6,20.0,Cc1nc2cc(=O)[nH]n2c(C)c1CCC(=O)N(C)Cc1ccc(Cl)cc1,7 +pos,val,4166,POS-C028077,Cc1nc2cc(C(=O)O)ccc2n1C,[M+H]+,310,312,191.0815,129,20.0,Cc1nc2c(ccc(C(=O)O)c2)n1C,6 +pos,val,4167,POS-C028106,Cc1nc2ccc(C(=O)Nc3c4c(nn3C)CSC4)cc2s1,[M+H]+,88613,88615,331.06818,72,20.0,Cc1nc2ccc(C(=O)Nc3c4c(nn3C)CSC4)cc2s1,7 +pos,val,4168,POS-C028121,Cc1nc2ccc(NC(=O)Nc3ccnc4cccnc34)cc2o1,[M+H]+,158154,158156,320.1142,16,20.0,Cc1nc2c(cc(NC(=O)Nc3c4ncccc4ncc3)cc2)o1,4 +pos,val,4169,POS-C028126,Cc1nc2ccc(S(=O)(=O)Nc3ccccc3C)cc2s1,[M+H]+,87901,87903,319.05695,12,45.0,Cc1nc2ccc(S(=O)(=O)Nc3ccccc3C)cc2s1,4 +pos,val,4170,POS-C028128,Cc1nc2cccc(C)n2c(=O)c1NC(=O)c1ccc2ccccc2c1,[M+H]+,485735,485737,344.13935,32,20.0,Cc1nc2cccc(C)n2c(=O)c1NC(=O)c1ccc2ccccc2c1,4 +pos,val,4171,POS-C028129,Cc1nc2cccc(N)c2c(=O)n1C1CCC(=O)NC1=O,[M+H]+,62066,62068,287.11387,26,60.0,Cc1nc2cccc(N)c2c(=O)n1C1CCC(=O)NC1=O,4 +pos,val,4172,POS-C028146,Cc1nc2ccccc2cc1C(=O)NC1CC2(CCN(C)CC2)Oc2ccccc21,[M+H]+,495072,495074,402.2176,56,30.0,Cc1nc2ccccc2cc1C(=O)NC1CC2(CCN(C)CC2)Oc2ccccc21,4 +pos,val,4173,POS-C028153,Cc1nc2ccccc2n1C1CCN(S(=O)(=O)N2CCCC2)C1,[M+H]+,149329,149331,335.15362,17,45.0,Cc1nc2ccccc2n1C1CCN(S(=O)(=O)N2CCCC2)C1,7 +pos,val,4174,POS-C028154,Cc1nc2ccccc2n1C1CN(C(=O)C2(c3ccc(F)cc3)CC2)C1,[M+H]+,308111,308113,350.16632,12,20.0,Cc1nc2ccccc2n1C1CN(C(=O)C2(c3ccc(F)cc3)CC2)C1,7 +pos,val,4175,POS-C028163,Cc1nc2ccccc2n1C1CN(c2cc(=O)n3ccccc3n2)C1,[M+H]+,243951,243953,332.15059,15,20.0,Cc1nc2ccccc2n1C1CN(c2cc(=O)n3ccccc3n2)C1,7 +pos,val,4176,POS-C028171,Cc1nc2ccccc2n1C1CN(c2ncnc3ncccc23)C1,[M+H]+,528144,528146,317.15092,12,20.0,Cc1nc2ccccc2n1C1CN(c2ncnc3ncccc23)C1,7 +pos,val,4177,POS-C028176,Cc1nc2ccccc2n1Cc1ccc(Cl)cc1,[M+H]+,85197,85199,257.084,39,20.0,Cc1nc2ccccc2n1Cc1ccc(Cl)cc1,7 +pos,val,4178,POS-C028177,Cc1nc2ccccc2n1Cc1nc2ccccc2n1CC(N)=O,[M+H]+,528822,528824,320.15059,10,30.0,Cc1nc2ccccc2n1Cc1nc2ccccc2n1CC(N)=O,7 +pos,val,4179,POS-C028193,Cc1nc2ccccn2c(=O)c1NC(=O)COc1ccc(Cl)cc1,[M+H]+,158839,158841,344.07964,58,45.0,Cc1nc2ccccn2c(=O)c1NC(=O)COc1ccc(Cl)cc1,4 +pos,val,4180,POS-C028195,Cc1nc2ccccn2c1-c1nnc2sc(-c3cnccn3)nn12,[M+H]+,81288,81290,335.08219,40,20.0,Cc1nc2ccccn2c1-c1nnc2sc(-c3cnccn3)nn12,3 +pos,val,4181,POS-C028197,Cc1nc2ccccn2c1C(=O)N/N=C/c1ccccc1Cl,[M+H]+,118786,118788,313.08506,68,20.0,Cc1nc2ccccn2c1C(=O)N/N=C/c1ccccc1Cl,4 +pos,val,4182,POS-C028205,Cc1nc2ccnn2c(C)c1CCC(=O)N1CCCC1c1c(C)n[nH]c1C,[M+H]+,297147,297149,367.22409,13,20.0,Cc1nc2ccnn2c(C)c1CCC(=O)N1CCCC1c1c(C)[nH]nc1C,7 +pos,val,4183,POS-C028207,Cc1nc2cncc(N3CCN(Cc4nc5ccc(Cl)cc5c(=O)[nH]4)CC3)n2n1,[M+H]+,478738,478740,411.14431,7,20.0,Cc1nn2c(N3CCN(Cc4nc5c(cc(Cl)cc5)c(=O)[nH]4)CC3)cncc2n1,12 +pos,val,4184,POS-C028223,Cc1nc2nc(-c3ccccc3)nn2c(Sc2ccccc2N)c1C,[M+H]+,533178,533180,348.12774,10,60.0,Cc1nc2nc(-c3ccccc3)nn2c(Sc2ccccc2N)c1C,4 +pos,val,4185,POS-C028231,Cc1nc2ncccn2c1C(=O)O,[M+H]+,438077,438079,178.0611,17,20.0,Cc1c(C(=O)O)n2cccnc2n1,7 +pos,val,4186,POS-C028238,Cc1nc2ncnn2c(N2CCOCC2)c1Cc1ccccc1,[M+H]+,176992,176994,310.16624,74,60.0,Cc1nc2ncnn2c(N2CCOCC2)c1Cc1ccccc1,5 +pos,val,4187,POS-C028249,Cc1nc2sc3c(c2c(=O)n1NC(=O)c1nn(C)c(C(F)(F)F)c1Cl)CCCC3,[M+H]+,161035,161037,446.06598,6,20.0,Cc1nc2c(c3c(CCCC3)s2)c(=O)n1NC(=O)c1nn(C)c(C(F)(F)F)c1Cl,4 +pos,val,4188,POS-C028251,Cc1nc2scc(C)n2c(=O)c1NC(=O)COc1ccccc1,[M+H]+,516436,516438,330.09069,35,30.0,Cc1nc2scc(C)n2c(=O)c1NC(=O)COc1ccccc1,4 +pos,val,4189,POS-C028254,Cc1nc2sccn2c(=O)c1CCN1CCC(=C(c2ccc(F)cc2)c2ccc(F)cc2)CC1,[M+H]+,391334,391336,478.17592,6,20.0,Cc1c(CCN2CCC(=C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c(=O)n2ccsc2n1,7 +pos,val,4190,POS-C028255,Cc1nc2sccn2c(=O)c1CCN1CCC(=C(c2ccccc2)c2ccc(F)cc2)CC1,[M+H]+,496686,496688,460.18534,22,60.0,Cc1c(CCN2CCC(=C(c3ccccc3)c3ccc(F)cc3)CC2)c(=O)n2ccsc2n1,7 +pos,val,4191,POS-C028259,Cc1ncc(-c2ccc(NC(=O)CCC3CCNC3)cc2)o1,[M+H]+,183024,183026,300.17065,107,30.0,Cc1ncc(-c2ccc(NC(=O)CCC3CCNC3)cc2)o1,4 +pos,val,4192,POS-C028269,Cc1ncc(C(=O)NC2CCN(CC(F)(F)F)CC2)[nH]1,[M+H]+,30203,30205,291.14272,28,60.0,Cc1ncc(C(=O)NC2CCN(CC(F)(F)F)CC2)[nH]1,7 +pos,val,4193,POS-C028270,Cc1ncc(C(=O)NS(=O)(=O)c2cnn(-c3ccccc3)c2)s1,[M+H]+,58265,58267,349.04236,14,30.0,Cc1ncc(C(=O)NS(=O)(=O)c2cn(-c3ccccc3)nc2)s1,4 +pos,val,4194,POS-C028271,Cc1ncc(C(=O)N[C@@H](CC(C)C)C(=O)O)s1,[M+H]+,17408,17410,257.09544,11,15.0,Cc1ncc(C(=O)N[C@@H](CC(C)C)C(=O)O)s1,4 +pos,val,4195,POS-C028274,Cc1ncc(C(=O)O)cc1C(=O)NCc1ccc(C(C)C)cc1,[M+H]+,217362,217364,313.15467,11,20.0,Cc1c(C(=O)NCc2ccc(C(C)C)cc2)cc(C(=O)O)cn1,7 +pos,val,4196,POS-C028277,Cc1ncc(C)n2nc([C@@H]3C[C@H]3c3nc4c5cccnc5ccn4c3C)nc12,[M+H]+,307547,307549,370.17747,39,60.0,Cc1ncc(C)n2nc([C@@H]3C[C@H]3c3c(C)n4ccc5c(cccn5)c4n3)nc12,4 +pos,val,4197,POS-C028278,Cc1ncc(CC(=O)N2CCC(Oc3ncc(-c4cnn(C)c4)cn3)CC2)s1,[M+H]+,260703,260705,399.15977,16,20.0,Cc1ncc(CC(=O)N2CCC(Oc3ncc(-c4cnn(C)c4)cn3)CC2)s1,7 +pos,val,4198,POS-C028292,Cc1ncc(CO)c2c1Oc1nc(-c3ccc(F)cc3)nc(SC(C)C)c1C2,[M+H]+,541652,541654,398.1333,35,20.0,Cc1ncc(CO)c2c1Oc1c(C2)c(SC(C)C)nc(-c2ccc(F)cc2)n1,4 +pos,val,4199,POS-C028299,Cc1ncc(NC(=O)C2(Cc3ccccc3)CCC2)cn1,[M+H]+,175229,175231,282.16009,78,45.0,Cc1ncc(NC(=O)C2(Cc3ccccc3)CCC2)cn1,7 +pos,val,4200,POS-C028300,Cc1ncc(NC(=O)N(Cc2nc3ccccc3s2)C2CC2)cn1,[M+H]+,169218,169220,340.12266,22,20.0,Cc1ncc(NC(=O)N(Cc2nc3ccccc3s2)C2CC2)cn1,7 +pos,val,4201,POS-C028329,Cc1nccc(C(=O)Nc2ccc3c(c2)OCCO3)n1,[M+H]+,59586,59588,272.10297,62,60.0,Cc1nccc(C(=O)Nc2cc3c(cc2)OCCO3)n1,4 +pos,val,4202,POS-C028330,Cc1nccc(C(=O)Nc2ccn(-c3ncccc3Cl)n2)n1,[M+H]+,56335,56337,315.07556,32,60.0,Cc1nccc(C(=O)Nc2nn(-c3c(Cl)cccn3)cc2)n1,7 +pos,val,4203,POS-C028334,Cc1nccc(CNC(=O)Nc2cc(C(C)(C)C)nn2C(C)(C)C)n1,[M+H]+,237079,237081,345.23974,128,20.0,Cc1nccc(CNC(=O)Nc2cc(C(C)(C)C)nn2C(C)(C)C)n1,4 +pos,val,4204,POS-C028338,Cc1nccc(N2CCN(Cc3c(C)nn(C)c3C)CC2)n1,[M+H]+,521199,521201,301.21352,76,60.0,Cc1nccc(N2CCN(Cc3c(C)n(C)nc3C)CC2)n1,7 +pos,val,4205,POS-C028346,Cc1nccc(NC(=O)NC(C)C2CCOCC2)n1,[M+H]+,51399,51401,265.1659,46,60.0,Cc1nccc(NC(=O)NC(C)C2CCOCC2)n1,7 +pos,val,4206,POS-C028350,Cc1nccc(N[C@@H]2COCC[C@@H]2NC(=O)C2CC2C)n1,[M+H]+,110999,111001,291.18155,30,60.0,Cc1nccc(N[C@@H]2COCC[C@@H]2NC(=O)C2CC2C)n1,7 +pos,val,4207,POS-C028354,Cc1nccc(OC2CCCN(C(=O)OCc3ccccc3)C2)n1,[M+H]+,221325,221327,328.16557,41,20.0,Cc1nccc(OC2CCCN(C(=O)OCc3ccccc3)C2)n1,4 +pos,val,4208,POS-C028364,Cc1ncccc1-c1cnc(NCc2c(F)ccc3c2CCO3)n2cnnc12,[M+H]+,276563,276565,377.15206,29,45.0,Cc1c(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)cccn1,7 +pos,val,4209,POS-C028369,Cc1ncccc1NC(=O)c1ccc2c(c1)CC[C@@H]1C[C@@](OP(=O)(O)O)(C(F)(F)F)CC[C@@]21Cc1ccccc1,[M+H]+,402450,402452,575.19172,37,20.0,Cc1c(NC(=O)c2cc3c(cc2)[C@]2(Cc4ccccc4)CC[C@](OP(=O)(O)O)(C(F)(F)F)C[C@H]2CC3)cccn1,5 +pos,val,4210,POS-C028375,Cc1nccn1-c1cc(NCc2cccnc2N(C)C)ncn1,[M+H]+,140621,140623,310.17747,5,60.0,Cc1nccn1-c1cc(NCc2cccnc2N(C)C)ncn1,7 +pos,val,4211,POS-C028382,Cc1nccn1-c1ccnc(C(=O)NCCc2ccc3c(c2)OCCO3)c1,[M+H]+,283311,283313,365.16082,150,20.0,Cc1nccn1-c1cc(C(=O)NCCc2cc3c(cc2)OCCO3)ncc1,5 +pos,val,4212,POS-C028383,Cc1nccn1-c1ccnc(C(=O)O)c1,[M+H]+,9533,9535,204.07675,82,15.0,Cc1nccn1-c1cc(C(=O)O)ncc1,7 +pos,val,4213,POS-C028385,Cc1nccn1-c1ncccc1CNC(c1ccccc1)C(C)C,[M+H]+,483991,483993,321.20737,25,60.0,Cc1nccn1-c1c(CNC(c2ccccc2)C(C)C)cccn1,7 +pos,val,4214,POS-C028389,Cc1nccn1CC1CCc2c(c3ccccc3n2C)C1=O,[M+H]+,213418,213420,294.16009,128,20.0,Cc1nccn1CC1CCc2c(C1=O)c1ccccc1n2C,12 +pos,val,4215,POS-C028390,Cc1nccn1CC1CN(C(=O)C(c2ccccc2)c2ccccc2)C1,[M+H]+,335859,335861,346.19139,26,60.0,Cc1nccn1CC1CN(C(=O)C(c2ccccc2)c2ccccc2)C1,7 +pos,val,4216,POS-C028400,Cc1nccn1CC1CN(c2nc3ccc(Cl)cc3s2)C1,[M+H]+,89568,89570,319.07787,32,20.0,Cc1nccn1CC1CN(c2nc3ccc(Cl)cc3s2)C1,7 +pos,val,4217,POS-C028402,Cc1nccn1CC1CN(c2nccn3nc(C4CC4)cc23)C1,[M+H]+,181582,181584,309.18222,125,20.0,Cc1nccn1CC1CN(c2nccn3nc(C4CC4)cc23)C1,7 +pos,val,4218,POS-C028407,Cc1nccnc1N1CCCCC1,[M+H]+,4891,4893,178.13387,98,20.0,Cc1nccnc1N1CCCCC1,4 +pos,val,4219,POS-C028416,Cc1ncn(CC(=O)NCc2nccnc2-c2ccco2)c(=O)c1C,[M+H]+,169167,169169,340.14042,15,15.0,Cc1ncn(CC(=O)NCc2nccnc2-c2ccco2)c(=O)c1C,4 +pos,val,4220,POS-C028418,Cc1ncn2ccc(C(=O)O)cc12,[M+H]+,445371,445373,177.06585,15,20.0,Cc1c2cc(C(=O)O)ccn2cn1,7 +pos,val,4221,POS-C028420,Cc1ncnc(C(=O)NCc2ccc(Br)cc2)c1C,[M+H]+,60056,60058,320.0393,9,30.0,Cc1ncnc(C(=O)NCc2ccc(Br)cc2)c1C,4 +pos,val,4222,POS-C028423,Cc1ncnc(C(=O)NCc2cccc(C(F)(F)F)c2)c1C,[M+H]+,87443,87445,310.11617,20,45.0,Cc1ncnc(C(=O)NCc2cccc(C(F)(F)F)c2)c1C,7 +pos,val,4223,POS-C028431,Cc1ncnc(N2CC3CN(C(=O)CSC4CCCC4)CC3C2)c1C,[M+H]+,271491,271493,361.20566,109,20.0,Cc1c(C)c(N2CC3CN(C(=O)CSC4CCCC4)CC3C2)ncn1,6 +pos,val,4224,POS-C028433,Cc1ncnc(N2CC3CN(c4cccc(C#N)n4)CC3C2)c1C,[M+H]+,219672,219674,321.18222,118,20.0,Cc1ncnc(N2CC3CN(c4cccc(C#N)n4)CC3C2)c1C,5 +pos,val,4225,POS-C028434,Cc1ncnc(N2CC3CN(c4nc(C5CC5)ns4)CC3C2)c1C,[M+H]+,189187,189189,343.16994,3,20.0,Cc1ncnc(N2CC3CN(c4nc(C5CC5)ns4)CC3C2)c1C,4 +pos,val,4226,POS-C028436,Cc1ncnc(N2CCC(S(=O)(=O)N3CCCCC3)CC2)c1C,[M+H]+,154287,154289,339.18492,37,60.0,Cc1c(C)c(N2CCC(S(=O)(=O)N3CCCCC3)CC2)ncn1,4 +pos,val,4227,POS-C028465,Cc1ncnc(OCC2CCN(C(=O)c3ccncc3)CC2)c1C,[M+H]+,225619,225621,327.18155,24,20.0,Cc1ncnc(OCC2CCN(C(=O)c3ccncc3)CC2)c1C,4 +pos,val,4228,POS-C028478,Cc1ncsc1C(=O)N1CC(Cn2cc(Br)cn2)C1,[M+H]+,24907,24909,341.00662,28,20.0,Cc1ncsc1C(=O)N1CC(Cn2cc(Br)cn2)C1,4 +pos,val,4229,POS-C028483,Cc1ncsc1C(=O)N1CCN(c2ncnc(C)c2F)CC1,[M+H]+,510001,510003,322.11323,34,60.0,Cc1ncsc1C(=O)N1CCN(c2ncnc(C)c2F)CC1,7 +pos,val,4230,POS-C028485,Cc1ncsc1C(=O)NC1(C(=O)O)CCCCC1,[M+H]+,29443,29445,269.09544,101,20.0,Cc1c(C(=O)NC2(C(=O)O)CCCCC2)scn1,7 +pos,val,4231,POS-C028496,Cc1nn(-c2ccc(Cl)cc2)c(C)c1C(=O)O,[M+H]+,22299,22301,251.05818,146,45.0,Cc1nn(-c2ccc(Cl)cc2)c(C)c1C(=O)O,7 +pos,val,4232,POS-C028497,Cc1nn(-c2ccc(Cl)cc2)c(C)c1S(=O)(=O)N1CCC(C(=O)NCC2CCCO2)CC1,[M+H]+,344001,344003,481.16708,23,30.0,Cc1nn(-c2ccc(Cl)cc2)c(C)c1S(=O)(=O)N1CCC(C(=O)NCC2CCCO2)CC1,7 +pos,val,4233,POS-C028500,Cc1nn(-c2ccc(F)cc2)c(-n2cccc2)c1C(=O)N1CCN(c2ccccn2)CC1,[M+H]+,364592,364594,431.19901,5,30.0,Cc1nn(-c2ccc(F)cc2)c(-n2cccc2)c1C(=O)N1CCN(c2ccccn2)CC1,4 +pos,val,4234,POS-C028506,Cc1nn(-c2ccc(F)cc2)cc1C(=O)O,[M+H]+,505085,505087,221.07208,102,20.0,Cc1nn(-c2ccc(F)cc2)cc1C(=O)O,7 +pos,val,4235,POS-C028518,Cc1nn(-c2ccccc2)c(C(F)(F)F)c1C(=O)O,[M+H]+,35065,35067,271.06889,58,20.0,Cc1nn(-c2ccccc2)c(C(F)(F)F)c1C(=O)O,7 +pos,val,4236,POS-C028520,Cc1nn(-c2ccccc2)c(C)c1/C=N/N1CCN(Cc2ccccc2)CC1,[M+H]+,357071,357073,374.23392,82,30.0,Cc1nn(-c2ccccc2)c(C)c1/C=N/N1CCN(Cc2ccccc2)CC1,7 +pos,val,4237,POS-C028529,Cc1nn(-c2ccccc2)c(C)c1S(=O)(=O)N1CCC(C(=O)NC2CCCCCC2)CC1,[M+H]+,372069,372071,459.24244,21,30.0,Cc1nn(-c2ccccc2)c(C)c1S(=O)(=O)N1CCC(C(=O)NC2CCCCCC2)CC1,4 +pos,val,4238,POS-C028538,Cc1nn(-c2ccccc2)c2ncc(NC(=O)C3(O)CCOC3)cc12,[M+H]+,529255,529257,339.14517,54,60.0,Cc1nn(-c2ccccc2)c2c1cc(NC(=O)C1(O)CCOC1)cn2,4 +pos,val,4239,POS-C028543,Cc1nn(-c2ccccc2)cc1C1C=C(c2ccc(Cl)cc2)N=C2N=CNN21,[M+H]+,304024,304026,389.1276,6,20.0,Cc1nn(-c2ccccc2)cc1C1C=C(c2ccc(Cl)cc2)N=C2N=CNN21,4 +pos,val,4240,POS-C028544,Cc1nn(-c2ccccc2)cc1CNCC1CCC2(CCOCC2)C1O,[M+H]+,325104,325106,356.23325,63,20.0,Cc1nn(-c2ccccc2)cc1CNCC1CCC2(CCOCC2)C1O,6 +pos,val,4241,POS-C028545,Cc1nn(-c2ccccc2)nc1C(=O)Nc1cccc(C2OCCCO2)c1,[M+H]+,283357,283359,365.16082,64,20.0,Cc1nn(-c2ccccc2)nc1C(=O)Nc1cccc(C2OCCCO2)c1,4 +pos,val,4242,POS-C028552,Cc1nn(-c2cccnc2)nc1C(=O)O,[M+H]+,445857,445859,205.072,38,15.0,Cc1nn(-c2cnccc2)nc1C(=O)O,7 +pos,val,4243,POS-C028557,Cc1nn(-c2nccnc2N2CCC(NC(=O)OC(C)(C)C)CC2)c(C)c1C,[M+H]+,301208,301210,387.2503,25,20.0,Cc1nn(-c2nccnc2N2CCC(NC(=O)OC(C)(C)C)CC2)c(C)c1C,7 +pos,val,4244,POS-C028570,Cc1nn(C(C)C)c(C)c1S(=O)(=O)N1CCC2CN(c3ccc(C#N)cn3)CC21,[M+H]+,297157,297159,415.19107,18,60.0,Cc1nn(C(C)C)c(C)c1S(=O)(=O)N1CCC2CN(c3ccc(C#N)cn3)CC21,4 +pos,val,4245,POS-C028573,Cc1nn(C(C)CC(=O)O)c(C)c1Br,[M+H]+,441554,441556,261.02332,28,60.0,Cc1nn(C(C)CC(=O)O)c(C)c1Br,7 +pos,val,4246,POS-C028576,Cc1nn(C(F)F)c(C)c1C(=O)Nc1ccn(Cc2ccccc2)n1,[M+H]+,166454,166456,346.14739,23,20.0,Cc1nn(C(F)F)c(C)c1C(=O)Nc1ccn(Cc2ccccc2)n1,7 +pos,val,4247,POS-C028584,Cc1nn(C)c(=O)c(C(=O)N2CCN(c3ccccn3)CC2)c1C,[M+H]+,184587,184589,328.1768,46,45.0,Cc1nn(C)c(=O)c(C(=O)N2CCN(c3ccccn3)CC2)c1C,7 +pos,val,4248,POS-C028586,Cc1nn(C)c(=O)c(C(=O)Nc2cc(C3CCCOC3)nn2C)c1C,[M+H]+,191364,191366,346.18737,150,20.0,Cc1nn(C)c(=O)c(C(=O)Nc2cc(C3CCCOC3)nn2C)c1C,6 +pos,val,4249,POS-C028587,Cc1nn(C)c(=O)c(C(=O)O)c1C,[M+H]+,501529,501531,183.07642,26,20.0,Cc1nn(C)c(=O)c(C(=O)O)c1C,7 +pos,val,4250,POS-C028601,Cc1nn(C)c(C)c1C(=O)N1CCC(Oc2ccc(N(C)C)nn2)C1,[M+H]+,193627,193629,345.20335,4,60.0,Cc1nn(C)c(C)c1C(=O)N1CCC(Oc2ccc(N(C)C)nn2)C1,7 +pos,val,4251,POS-C028606,Cc1nn(C)c(C)c1C(=O)NC1(c2ccc(F)cc2F)CCOCC1,[M+H]+,474605,474607,350.16746,28,20.0,Cc1nn(C)c(C)c1C(=O)NC1(c2c(F)cc(F)cc2)CCOCC1,7 +pos,val,4252,POS-C028607,Cc1nn(C)c(C)c1C(=O)NC1CCC(=O)NC1=O,[M+H]+,450497,450499,265.12952,33,30.0,Cc1nn(C)c(C)c1C(=O)NC1CCC(=O)NC1=O,4 +pos,val,4253,POS-C028608,Cc1nn(C)c(C)c1C(=O)NC1CCN(Cc2ccsc2)C1,[M+H]+,149685,149687,319.15871,32,60.0,Cc1nn(C)c(C)c1C(=O)NC1CCN(Cc2ccsc2)C1,7 +pos,val,4254,POS-C028625,Cc1nn(C)c(C)c1CC(=O)N[C@@H]1CC(=O)N(C2CC2)[C@H]1c1ccnn1C,[M+H]+,269535,269537,371.219,61,20.0,Cc1nn(C)c(C)c1CC(=O)N[C@@H]1CC(=O)N(C2CC2)[C@H]1c1ccnn1C,4 +pos,val,4255,POS-C028634,Cc1nn(C)c(C)c1CNC(=O)c1sc2ccccc2c1Cl,[M+H]+,125802,125804,334.07754,6,30.0,Cc1nn(C)c(C)c1CNC(=O)c1sc2ccccc2c1Cl,7 +pos,val,4256,POS-C028636,Cc1nn(C)c(C)c1CNc1nc(C(C)(C)C)ns1,[M+H]+,452848,452850,280.15904,14,20.0,Cc1nn(C)c(C)c1CNc1nc(C(C)(C)C)ns1,7 +pos,val,4257,POS-C028642,Cc1nn(C)c(C)c1S(=O)(=O)N(CCc1cccs1)C1CC1,[M+H]+,108546,108548,340.1148,26,15.0,Cc1nn(C)c(C)c1S(=O)(=O)N(CCc1cccs1)C1CC1,7 +pos,val,4258,POS-C028643,Cc1nn(C)c(C)c1S(=O)(=O)N(Cc1ccccc1F)C1CC1,[M+H]+,141943,141945,338.1333,54,60.0,Cc1nn(C)c(C)c1S(=O)(=O)N(Cc1ccccc1F)C1CC1,7 +pos,val,4259,POS-C028644,Cc1nn(C)c(C)c1S(=O)(=O)N(Cc1ccsc1)C1CC1,[M+H]+,73561,73563,326.09914,37,60.0,Cc1nn(C)c(C)c1S(=O)(=O)N(Cc1ccsc1)C1CC1,7 +pos,val,4260,POS-C028650,Cc1nn(C)c(C)c1S(=O)(=O)N1CCC(COc2cccc(C(F)(F)F)n2)CC1,[M+H]+,475780,475782,433.15157,4,20.0,Cc1nn(C)c(C)c1S(=O)(=O)N1CCC(COc2cccc(C(F)(F)F)n2)CC1,6 +pos,val,4261,POS-C028654,Cc1nn(C)c(C)c1S(=O)(=O)N1CCC2(CC1)OC(=O)c1ccccc12,[M+H]+,530702,530704,376.13255,24,30.0,Cc1nn(C)c(C)c1S(=O)(=O)N1CCC2(CC1)OC(=O)c1ccccc12,4 +pos,val,4262,POS-C028660,Cc1nn(C)c(C)c1[C@H]1[C@H](NC2CCC3(CCCC3)CC2)CC(=O)N1C,[M+H]+,327136,327138,359.28054,150,20.0,Cc1nn(C)c(C)c1[C@H]1[C@H](NC2CCC3(CCCC3)CC2)CC(=O)N1C,7 +pos,val,4263,POS-C028661,Cc1nn(C)c(COc2ccc(N3CCN(S(=O)(=O)N(C)C)CC3)cc2)c1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(=O)O)n(CCN3CCOCC3)c12,[M+H]+,500020,500022,850.39564,51,20.0,Cc1nn(C)c(COc2ccc(N3CCN(S(=O)(=O)N(C)C)CC3)cc2)c1-c1c2c(ccc1)c(CCCOc1cccc3ccccc13)c(C(=O)O)n2CCN1CCOCC1,4 +pos,val,4264,POS-C028669,Cc1nn(C)c2nc(C3CC3)cc(C(=O)O)c12,[M+H]+,25438,25440,232.10805,4,20.0,Cc1nn(C)c2c1c(C(=O)O)cc(C1CC1)n2,7 +pos,val,4265,POS-C028677,Cc1nn(C)c2ncc(NC(=O)NCc3ncccc3F)cc12,[M+H]+,90228,90230,315.13641,150,20.0,Cc1nn(C)c2c1cc(NC(=O)NCc1c(F)cccn1)cn2,4 +pos,val,4266,POS-C028679,Cc1nn(C)c2ncc(S(=O)(=O)N3CCC(C)CC3)cc12,[M+H]+,75747,75749,309.13797,98,20.0,Cc1nn(C)c2c1cc(S(=O)(=O)N1CCC(C)CC1)cn2,7 +pos,val,4267,POS-C028680,Cc1nn(C)c2sc(C(=O)N3CCC(CC(=O)O)C3)cc12,[M+H]+,69096,69098,308.10634,150,20.0,Cc1nn(C)c2c1cc(C(=O)N1CCC(CC(=O)O)C1)s2,4 +pos,val,4268,POS-C028681,Cc1nn(C)c2sc(C(=O)O)cc12,[M+H]+,438297,438299,197.03792,150,20.0,Cc1nn(C)c2c1cc(C(=O)O)s2,7 +pos,val,4269,POS-C028682,Cc1nn(C)cc1-c1ccn(CC(=O)O)n1,[M+H]+,2721,2723,221.1033,24,20.0,Cc1nn(C)cc1-c1nn(CC(=O)O)cc1,7 +pos,val,4270,POS-C028697,Cc1nn(C)cc1CN1CCC(c2ccc(C(=O)Nc3ccccc3N)cc2)CC1,[M+H]+,369494,369496,404.24449,16,60.0,Cc1nn(C)cc1CN1CCC(c2ccc(C(=O)Nc3ccccc3N)cc2)CC1,4 +pos,val,4271,POS-C028710,Cc1nn(C2CCS(=O)(=O)C2)c(C)c1NC(=O)c1ccc2c(c1)ncn2C,[M+H]+,222382,222384,388.14379,25,45.0,Cc1nn(C2CCS(=O)(=O)C2)c(C)c1NC(=O)c1cc2c(cc1)n(C)cn2,7 +pos,val,4272,POS-C028721,Cc1nn(CC(=O)Nc2ccccc2Cl)c(C)c1Cl,[M+H]+,39303,39305,298.05084,64,20.0,Cc1nn(CC(=O)Nc2ccccc2Cl)c(C)c1Cl,4 +pos,val,4273,POS-C028725,Cc1nn(CC(=O)O)c(C)c1C,[M+H]+,558479,558481,169.09715,24,20.0,Cc1nn(CC(=O)O)c(C)c1C,7 +pos,val,4274,POS-C028728,Cc1nn(CC(=O)O)c2ncccc12,[M+H]+,446366,446368,192.07675,22,30.0,Cc1nn(CC(=O)O)c2c1cccn2,7 +pos,val,4275,POS-C028739,Cc1nn(CC(N)=O)c(=O)c2nn(-c3ccccc3Cl)c(C)c12,[M+H]+,87121,87123,332.09088,12,15.0,Cc1nn(CC(N)=O)c(=O)c2nn(-c3ccccc3Cl)c(C)c12,7 +pos,val,4276,POS-C028758,Cc1nn(CCNC(=O)c2ccc(OC(C)C)cc2)c(C)c1-c1cccs1,[M+H]+,319952,319954,384.17402,5,30.0,Cc1nn(CCNC(=O)c2ccc(OC(C)C)cc2)c(C)c1-c1cccs1,6 +pos,val,4277,POS-C028760,Cc1nn(CCNC(=O)c2ccccc2Cl)c(C)c1Cl,[M+H]+,454051,454053,312.06649,20,20.0,Cc1nn(CCNC(=O)c2ccccc2Cl)c(C)c1Cl,4 +pos,val,4278,POS-C028766,Cc1nn(CCNS(=O)(=O)C2CC2)c(C)c1-c1cccs1,[M+H]+,73533,73535,326.09914,33,60.0,Cc1nn(CCNS(=O)(=O)C2CC2)c(C)c1-c1cccs1,6 +pos,val,4279,POS-C028767,Cc1nn(CCNS(=O)(=O)Cc2ccc(C(F)(F)F)cc2)c(C)c1-c1ccco1,[M+H]+,533925,533927,428.12502,5,20.0,Cc1nn(CCNS(=O)(=O)Cc2ccc(C(F)(F)F)cc2)c(C)c1-c1ccco1,7 +pos,val,4280,POS-C028773,Cc1nn(CCNS(=O)(=O)c2cccc(C(F)(F)F)c2)c(C)c1-c1ccsc1,[M+H]+,209376,209378,430.08653,4,20.0,Cc1nn(CCNS(=O)(=O)c2cccc(C(F)(F)F)c2)c(C)c1-c1ccsc1,6 +pos,val,4281,POS-C028786,Cc1nn(Cc2ccc(Cl)cc2Cl)c2sc(C(=O)O)cc12,[M+H]+,453157,453159,340.99128,10,30.0,Cc1nn(Cc2ccc(Cl)cc2Cl)c2sc(C(=O)O)cc12,4 +pos,val,4282,POS-C028791,Cc1nn(Cc2ccccc2)c(C)c1C1COCCN1C(=O)CCc1cncs1,[M+H]+,341109,341111,411.18492,29,45.0,Cc1nn(Cc2ccccc2)c(C)c1C1COCCN1C(=O)CCc1cncs1,7 +pos,val,4283,POS-C028796,Cc1nn(Cc2ncc(-c3ccccc3)o2)c(C)c1C1COCCN1C,[M+H]+,293078,293080,353.1972,39,20.0,Cc1nn(Cc2ncc(-c3ccccc3)o2)c(C)c1C1COCCN1C,7 +pos,val,4284,POS-C028804,Cc1nn2c(NCC3CCCO3)c3c(nc2c1-c1ccccc1)CCC3,[M+H]+,318160,318162,349.20229,35,20.0,Cc1nn2c(NCC3CCCO3)c3c(nc2c1-c1ccccc1)CCC3,4 +pos,val,4285,POS-C028808,Cc1nn2c(S(=O)(=O)NCc3cccs3)c(C)nc2s1,[M+H]+,13684,13686,329.01952,23,20.0,Cc1nn2c(S(=O)(=O)NCc3cccs3)c(C)nc2s1,4 +pos,val,4286,POS-C028812,Cc1nn2c3ccccc3n(C)c2c1C(=O)OCCN(C)C,[M+H]+,519643,519645,301.1659,116,20.0,Cc1nn2c3ccccc3n(C)c2c1C(=O)OCCN(C)C,7 +pos,val,4287,POS-C028813,Cc1nn2cc(C(=O)O)nc2s1,[M+H]+,429655,429657,184.01752,22,20.0,Cc1nn2cc(C(=O)O)nc2s1,5 +pos,val,4288,POS-C028815,Cc1nn2cccnc2c1C(=O)O,[M+H]+,438087,438089,178.0611,141,20.0,Cc1nn2cccnc2c1C(=O)O,4 +pos,val,4289,POS-C028816,Cc1nnc(-c2c(C)[nH]c(C)c2S(=O)(=O)N2CCC(N3CCCCC3)CC2)o1,[M+H]+,536853,536855,408.20639,150,20.0,Cc1nnc(-c2c(C)[nH]c(C)c2S(=O)(=O)N2CCC(N3CCCCC3)CC2)o1,7 +pos,val,4290,POS-C028846,Cc1nnc(C2CCCN(c3ncnc4ccc(F)cc34)C2)o1,[M+H]+,126774,126776,314.14116,4,20.0,Cc1nnc(C2CCCN(c3ncnc4ccc(F)cc34)C2)o1,14 +pos,val,4291,POS-C028850,Cc1nnc(C2CN(C(=O)NCC3CCCC3)CCO2)o1,[M+H]+,78270,78272,295.17647,48,20.0,Cc1nnc(C2CN(C(=O)NCC3CCCC3)CCO2)o1,4 +pos,val,4292,POS-C028858,Cc1nnc(CN2CCC(Oc3ncc(Cl)cn3)CC2)n1C,[M+H]+,73017,73019,323.13816,87,20.0,Cc1nnc(CN2CCC(Oc3ncc(Cl)cn3)CC2)n1C,7 +pos,val,4293,POS-C028860,Cc1nnc(CN2CCN(c3ccc(C(F)(F)F)nn3)CC2)o1,[M+H]+,43268,43270,329.13322,71,60.0,Cc1nnc(CN2CCN(c3ccc(C(F)(F)F)nn3)CC2)o1,7 +pos,val,4294,POS-C028864,Cc1nnc(CN2CCNCC2)s1,[M+H]+,436155,436157,199.10119,45,60.0,Cc1nnc(CN2CCNCC2)s1,4 +pos,val,4295,POS-C028870,Cc1nnc(C[C@@H]2C=C(c3ccc(Cl)cc3)c3ccccc3-n3c(C)nnc32)o1,[M+H]+,328992,328994,404.12726,93,60.0,Cc1nnc(C[C@@H]2C=C(c3ccc(Cl)cc3)c3ccccc3-n3c(C)nnc23)o1,7 +pos,val,4296,POS-C028876,Cc1nnc(N2CC(NC(=O)C(C)Oc3ccccc3F)C2)s1,[M+H]+,95930,95932,337.1129,105,60.0,Cc1nnc(N2CC(NC(=O)C(C)Oc3ccccc3F)C2)s1,7 +pos,val,4297,POS-C028892,Cc1nnc(N2CC(NC(=O)c3ccc4ccccc4n3)C2)s1,[M+H]+,462027,462029,326.10701,62,20.0,Cc1nnc(N2CC(NC(=O)c3ccc4ccccc4n3)C2)s1,7 +pos,val,4298,POS-C028897,Cc1nnc(N2CC(Nc3ccc(C(F)(F)F)cn3)C2)s1,[M+H]+,23638,23640,316.08383,41,20.0,Cc1nnc(N2CC(Nc3ccc(C(F)(F)F)cn3)C2)s1,7 +pos,val,4299,POS-C028906,Cc1nnc(N2CCCC(C(=O)N3CCSCC3)C2)s1,[M+H]+,452758,452760,313.11513,28,60.0,Cc1nnc(N2CCCC(C(=O)N3CCSCC3)C2)s1,7 +pos,val,4300,POS-C028910,Cc1nnc(N2CCN(c3ccc(-c4cccs4)nn3)CC2)s1,[M+H]+,513423,513425,345.09506,112,20.0,Cc1nnc(N2CCN(c3ccc(-c4cccs4)nn3)CC2)s1,4 +pos,val,4301,POS-C028914,Cc1nnc(N2CCN(c3ncnc(C(C)(C)C)c3F)CC2)s1,[M+H]+,514621,514623,337.16052,100,20.0,Cc1nnc(N2CCN(c3ncnc(C(C)(C)C)c3F)CC2)s1,14 +pos,val,4302,POS-C028924,Cc1nnc(NC(=O)Cn2cnc3sccc3c2=O)s1,[M+H]+,20860,20862,308.02704,32,60.0,Cc1nnc(NC(=O)Cn2cnc3c(ccs3)c2=O)s1,4 +pos,val,4303,POS-C028925,Cc1nnc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)s1,[M+H]+,41657,41659,346.09439,15,20.0,Cc1nnc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)s1,7 +pos,val,4304,POS-C028933,Cc1nnc(NCCCN2CCN(C)CC2)c2nn(-c3ccccc3)c(C)c12,[M+H]+,325581,325583,380.25572,50,20.0,Cc1nnc(NCCCN2CCN(C)CC2)c2nn(-c3ccccc3)c(C)c12,4 +pos,val,4305,POS-C028939,Cc1nnc(SCC#CCOC(=O)c2ccc(Br)cc2)s1,[M+H]+,55926,55928,382.95181,6,30.0,Cc1nnc(SCC#CCOC(=O)c2ccc(Br)cc2)s1,4 +pos,val,4306,POS-C028941,Cc1nnc(SCC(=O)N/N=C/c2cn[nH]c2-c2ccc(Cl)c(Cl)c2)n1-c1ccccc1,[M+H]+,303896,303898,486.06651,110,20.0,Cc1nnc(SCC(=O)N/N=C/c2c(-c3cc(Cl)c(Cl)cc3)[nH]nc2)n1-c1ccccc1,7 +pos,val,4307,POS-C028943,Cc1nnc(SCC(=O)NC(C)(C)C)n1NCc1c(F)cccc1Cl,[M+H]+,144763,144765,386.12121,21,60.0,Cc1nnc(SCC(=O)NC(C)(C)C)n1NCc1c(F)cccc1Cl,4 +pos,val,4308,POS-C028956,Cc1nnc(SCc2ccccc2F)n1NCc1cccs1,[M+H]+,90220,90222,335.07949,35,30.0,Cc1nnc(SCc2ccccc2F)n1NCc1cccs1,7 +pos,val,4309,POS-C028965,Cc1nnc2c(N3CCC(COc4ccc(F)cn4)C3)nccn12,[M+H]+,130741,130743,329.15206,10,20.0,Cc1nnc2c(N3CCC(COc4ccc(F)cn4)C3)nccn12,7 +pos,val,4310,POS-C028972,Cc1nnc2c(N3CCOC(C(=O)NC4CC4)C3)nccn12,[M+H]+,72664,72666,303.1564,58,20.0,Cc1nnc2c(N3CCOC(C(=O)NC4CC4)C3)nccn12,7 +pos,val,4311,POS-C028973,Cc1nnc2c(NC3CCN(C4CCOCC4)C3)nccn12,[M+H]+,111420,111422,303.19279,71,60.0,Cc1nnc2c(NC3CCN(C4CCOCC4)C3)nccn12,7 +pos,val,4312,POS-C028986,Cc1nnc2ccc(N3CC(N(C)CCn4ccnn4)C3)nn12,[M+H]+,74526,74528,314.18362,134,20.0,Cc1nnc2ccc(N3CC(N(C)CCn4ccnn4)C3)nn12,7 +pos,val,4313,POS-C029016,Cc1nnc2n1N=C(c1ccc(Br)cc1)CS2,[M+H]+,20375,20377,308.9804,112,20.0,Cc1nnc2SCC(c3ccc(Br)cc3)=Nn12,12 +pos,val,4314,POS-C029031,Cc1nnccc1C(=O)Nc1ccc(Cc2ccncc2)cc1,[M+H]+,527996,527998,305.13969,14,20.0,Cc1c(C(=O)Nc2ccc(Cc3ccncc3)cc2)ccnn1,4 +pos,val,4315,POS-C029032,Cc1nnccc1NC(=O)N1CCC(CCc2ccccc2)CC1,[M+H]+,264721,264723,325.20229,25,20.0,Cc1c(NC(=O)N2CCC(CCc3ccccc3)CC2)ccnn1,7 +pos,val,4316,POS-C029041,Cc1nnnn1C(Cc1ccccc1)C(=O)NCc1cccc(N(C)C)n1,[M+H]+,263165,263167,366.20368,104,30.0,Cc1nnnn1C(Cc1ccccc1)C(=O)NCc1nc(N(C)C)ccc1,7 +pos,val,4317,POS-C029046,Cc1nnsc1C(=O)N1CCN(Cc2c(C)noc2C)CC1,[M+H]+,74037,74039,322.13322,10,30.0,Cc1nnsc1C(=O)N1CCN(Cc2c(C)noc2C)CC1,7 +pos,val,4318,POS-C029052,Cc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1,[M+H]+,552056,552058,457.1758,43,60.0,Cc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1,31 +pos,val,4319,POS-C029062,Cc1noc(-c2ccccc2C(=O)Nc2ccncc2)n1,[M+H]+,84307,84309,281.1033,25,30.0,Cc1noc(-c2ccccc2C(=O)Nc2ccncc2)n1,7 +pos,val,4320,POS-C029063,Cc1noc(-c2cccnc2N2CCC(NC(=O)c3ccccc3)C2)n1,[M+H]+,250305,250307,350.16115,11,20.0,Cc1noc(-c2cccnc2N2CCC(NC(=O)c3ccccc3)C2)n1,7 +pos,val,4321,POS-C029067,Cc1noc(C(C)Nc2ccc3c(c2)C(=O)NCC3)n1,[M+H]+,510167,510169,273.1346,150,20.0,Cc1noc(C(C)Nc2cc3c(cc2)CCNC3=O)n1,4 +pos,val,4322,POS-C029083,Cc1noc(C)c1C(=O)N1C2CCC1CC(n1cc(Cl)cn1)C2,[M+H]+,137074,137076,335.12693,26,20.0,Cc1noc(C)c1C(=O)N1C2CCC1CC(n1cc(Cl)cn1)C2,4 +pos,val,4323,POS-C029094,Cc1noc(C)c1C(=O)NCc1ccnc(-c2cccs2)c1,[M+H]+,124134,124136,314.09577,53,45.0,Cc1noc(C)c1C(=O)NCc1ccnc(-c2cccs2)c1,7 +pos,val,4324,POS-C029110,Cc1noc(C)c1CC(=O)N1CC2CN(c3ccc(-c4ccccc4)nn3)CC2C1,[M+H]+,355149,355151,404.2081,54,60.0,Cc1noc(C)c1CC(=O)N1CC2CN(c3ccc(-c4ccccc4)nn3)CC2C1,7 +pos,val,4325,POS-C029121,Cc1noc(C)c1CC(=O)NCC1(c2cccs2)CCCC1,[M+H]+,186576,186578,319.14747,57,20.0,Cc1noc(C)c1CC(=O)NCC1(c2cccs2)CCCC1,7 +pos,val,4326,POS-C029126,Cc1noc(C)c1CC(=O)NCc1cc(-c2ccco2)cs1,[M+H]+,127396,127398,317.09544,86,20.0,Cc1noc(C)c1CC(=O)NCc1cc(-c2ccco2)cs1,4 +pos,val,4327,POS-C029127,Cc1noc(C)c1CC(=O)NCc1ccc(-c2ccoc2)cc1,[M+H]+,210367,210369,311.13902,74,20.0,Cc1noc(C)c1CC(=O)NCc1ccc(-c2ccoc2)cc1,4 +pos,val,4328,POS-C029131,Cc1noc(C)c1CC(=O)O,[M+H]+,434611,434613,156.06552,21,60.0,Cc1noc(C)c1CC(=O)O,7 +pos,val,4329,POS-C029134,Cc1noc(C)c1CCC(=O)N1CC(Cn2cc(Cl)cn2)C1,[M+H]+,102106,102108,323.12693,63,60.0,Cc1noc(C)c1CCC(=O)N1CC(Cn2cc(Cl)cn2)C1,4 +pos,val,4330,POS-C029135,Cc1noc(C)c1CCC(=O)N1CCC(Oc2ncc(F)cn2)CC1,[M+H]+,525472,525474,349.16704,14,15.0,Cc1noc(C)c1CCC(=O)N1CCC(Oc2ncc(F)cn2)CC1,4 +pos,val,4331,POS-C029140,Cc1noc(C)c1CCC(=O)NCC1(c2ccsc2)CCOCC1,[M+H]+,231049,231051,349.15804,38,30.0,Cc1noc(C)c1CCC(=O)NCC1(c2ccsc2)CCOCC1,7 +pos,val,4332,POS-C029141,Cc1noc(C)c1CCC(=O)NCCn1cc(-c2ccco2)cn1,[M+H]+,469426,469428,329.16082,19,30.0,Cc1noc(C)c1CCC(=O)NCCn1cc(-c2ccco2)cn1,7 +pos,val,4333,POS-C029143,Cc1noc(C)c1CCC(=O)NCc1ccc(-c2ccnn2C)o1,[M+H]+,469543,469545,329.16082,10,20.0,Cc1noc(C)c1CCC(=O)NCc1ccc(-c2ccnn2C)o1,7 +pos,val,4334,POS-C029149,Cc1noc(C)c1CN1CC(O)=C(c2nc3ccccc3[nH]2)C1=N,[M+H]+,168904,168906,324.1455,40,45.0,Cc1noc(C)c1CN1CC(O)=C(c2nc3ccccc3[nH]2)C1=N,7 +pos,val,4335,POS-C029153,Cc1noc(C)c1CN1CCCC(N(C)S(C)(=O)=O)C1,[M+H]+,53335,53337,302.15329,38,60.0,Cc1noc(C)c1CN1CCCC(N(C)S(C)(=O)=O)C1,7 +pos,val,4336,POS-C029180,Cc1noc(C)c1S(=O)(=O)NC1CN(C2CCOCC2)C1,[M+H]+,52212,52214,316.13255,36,20.0,Cc1noc(C)c1S(=O)(=O)NC1CN(C2CCOCC2)C1,4 +pos,val,4337,POS-C029191,Cc1noc(C2CCCCN2Cc2nc(-c3cccs3)no2)n1,[M+H]+,458497,458499,332.11757,17,20.0,Cc1noc(C2CCCCN2Cc2nc(-c3cccs3)no2)n1,7 +pos,val,4338,POS-C029197,Cc1noc(C2CCCN(CCOc3cccc(C(=O)O)c3)C2)n1,[M+H]+,183908,183910,332.16048,10,20.0,Cc1noc(C2CCCN(CCOc3cccc(C(=O)O)c3)C2)n1,7 +pos,val,4339,POS-C029198,Cc1noc(C2CCCN(Cc3cc(C(=O)O)sc3C)C2)n1,[M+H]+,459231,459233,322.12199,31,20.0,Cc1noc(C2CCCN(Cc3c(C)sc(C(=O)O)c3)C2)n1,7 +pos,val,4340,POS-C029200,Cc1noc(C2CCCN(c3ncnc4[nH]ccc34)C2)n1,[M+H]+,454386,454388,285.14583,106,60.0,Cc1noc(C2CCCN(c3c4cc[nH]c4ncn3)C2)n1,7 +pos,val,4341,POS-C029203,Cc1noc(C2CCN(C(=O)CCc3nnc(-c4ccsc4)o3)CC2)n1,[M+H]+,468759,468761,374.12814,73,60.0,Cc1noc(C2CCN(C(=O)CCc3nnc(-c4cscc4)o3)CC2)n1,7 +pos,val,4342,POS-C029211,Cc1noc(C2CCN(CC3CCCCO3)CC2)n1,[M+H]+,78595,78597,266.1863,84,60.0,Cc1noc(C2CCN(CC3CCCCO3)CC2)n1,7 +pos,val,4343,POS-C029214,Cc1noc(C2CN(C(=O)c3cc(-c4ccco4)on3)C2)n1,[M+H]+,58271,58273,301.09313,14,20.0,Cc1noc(C2CN(C(=O)c3cc(-c4ccco4)on3)C2)n1,4 +pos,val,4344,POS-C029217,Cc1noc(C2CN(CC(=O)Nc3ccc(Cl)c(Cl)c3)C2)n1,[M+H]+,60352,60354,341.05666,24,30.0,Cc1noc(C2CN(CC(=O)Nc3ccc(Cl)c(Cl)c3)C2)n1,7 +pos,val,4345,POS-C029220,Cc1noc(CCN2CC(O)=C(c3nc4ccccc4[nH]3)C2=N)n1,[M+H]+,516939,516941,325.14075,22,30.0,Cc1noc(CCN2CC(O)=C(c3nc4ccccc4[nH]3)C2=N)n1,7 +pos,val,4346,POS-C029225,Cc1noc(CN2CCC(Cn3cnc4ccccc4c3=O)CC2)n1,[M+H]+,474988,474990,340.1768,97,20.0,Cc1noc(CN2CCC(Cn3cnc4ccccc4c3=O)CC2)n1,7 +pos,val,4347,POS-C029233,Cc1noc(CNC(=O)N2CCCCC2Cc2ccccc2)n1,[M+H]+,187691,187693,315.18155,8,60.0,Cc1noc(CNC(=O)N2CCCCC2Cc2ccccc2)n1,7 +pos,val,4348,POS-C029234,Cc1noc(CNC(=O)N2CCC[C@@H](C(=O)O)C2)n1,[M+H]+,17652,17654,269.12443,29,30.0,Cc1noc(CNC(=O)N2CCC[C@@H](C(=O)O)C2)n1,4 +pos,val,4349,POS-C029241,Cc1noc(NC(=O)Cn2cnc3sc(C)c(C)c3c2=O)n1,[M+H]+,40686,40688,320.08119,79,20.0,Cc1noc(NC(=O)Cn2cnc3c(c(C)c(C)s3)c2=O)n1,4 +pos,val,4350,POS-C029260,Cc1nocc1CN1CCOC2(CCS(=O)(=Nc3ccccc3)CC2)C1,[M+H]+,535867,535869,376.16894,150,20.0,Cc1nocc1CN1CCOC2(CCS(=O)(=Nc3ccccc3)CC2)C1,7 +pos,val,4351,POS-C029262,Cc1nocc1NC(=O)NCC(C)(O)c1ccc(F)cc1,[M+H]+,66071,66073,294.12485,3,20.0,Cc1nocc1NC(=O)NCC(C)(O)c1ccc(F)cc1,2 +pos,val,4352,POS-C029263,Cc1nonc1C(=O)N1CCN(C)C(Cc2ccccc2)C1,[M+H]+,519312,519314,301.1659,118,20.0,Cc1nonc1C(=O)N1CCN(C)C(Cc2ccccc2)C1,7 +pos,val,4353,POS-C029267,Cc1nsc(Br)c1C(=O)NC(C)CC(C)O,[M+H]+,4813,4815,307.01104,146,20.0,Cc1nsc(Br)c1C(=O)NC(C)CC(C)O,4 +pos,val,4354,POS-C029270,Cc1nsc(N(C)C2CN(S(=O)(=O)Cc3ccccc3)C2)n1,[M+H]+,72285,72287,339.09439,13,20.0,Cc1nsc(N(C)C2CN(S(=O)(=O)Cc3ccccc3)C2)n1,7 +pos,val,4355,POS-C029275,Cc1nsc(N2CCC(COc3ccc(C4CC4)nn3)C2)n1,[M+H]+,104324,104326,318.13831,14,20.0,Cc1nsc(N2CCC(COc3ccc(C4CC4)nn3)C2)n1,7 +pos,val,4356,POS-C029287,Cc1nsc(N2CCOC(C(=O)N3CCSCC3)C2)n1,[M+H]+,450662,450664,315.09439,36,45.0,Cc1nsc(N2CCOC(C(=O)N3CCSCC3)C2)n1,7 +pos,val,4357,POS-C029293,Cc1nsc2ncc(C(=O)O)cc12,[M+H]+,558766,558768,195.02227,39,45.0,Cc1nsc2c1cc(C(=O)O)cn2,7 +pos,val,4358,POS-C029305,Cc1oc(-c2ccc(OC(C)C)cc2)nc1Cn1ccn2nc(-c3ccc4c(c3)OCO4)cc2c1=O,[M+H]+,391202,391204,485.18195,4,60.0,Cc1c(Cn2ccn3nc(-c4cc5c(cc4)OCO5)cc3c2=O)nc(-c2ccc(OC(C)C)cc2)o1,2 +pos,val,4359,POS-C029308,Cc1oc(-c2ccccc2)nc1C(=O)O,[M+H]+,21316,21318,204.06552,23,45.0,Cc1c(C(=O)O)nc(-c2ccccc2)o1,7 +pos,val,4360,POS-C029316,Cc1oc(-c2ccccc2)nc1Cn1c(=O)n(C2CC2)c(=O)c2cc(F)c(F)cc21,[M+H]+,328543,328545,410.13107,16,20.0,Cc1c(Cn2c(=O)n(C3CC3)c(=O)c3cc(F)c(F)cc32)nc(-c2ccccc2)o1,4 +pos,val,4361,POS-C029318,Cc1oc(-c2ccccc2F)nc1C(=O)O,[M+H]+,20125,20127,222.0561,35,20.0,Cc1c(C(=O)O)nc(-c2ccccc2F)o1,7 +pos,val,4362,POS-C029320,Cc1oc(-c2cccs2)nc1CC(=O)N1CCC(O)(C(N)=O)CC1,[M+H]+,139264,139266,350.1169,62,20.0,Cc1c(CC(=O)N2CCC(O)(C(N)=O)CC2)nc(-c2cccs2)o1,7 +pos,val,4363,POS-C029321,Cc1oc(-c2cccs2)nc1CN1CCCC(CCO)C1,[M+H]+,520563,520565,307.14747,13,60.0,Cc1c(CN2CCCC(CCO)C2)nc(-c2cccs2)o1,7 +pos,val,4364,POS-C029330,Cc1oc(C(=O)N2CCCCC2CC(=O)O)cc1S(C)(=O)=O,[M+H]+,74944,74946,330.10058,14,30.0,Cc1c(S(C)(=O)=O)cc(C(=O)N2CCCCC2CC(=O)O)o1,4 +pos,val,4365,POS-C029333,Cc1oc(C(=O)O)cc1S(=O)(=O)N(C)c1cccc2cccnc12,[M+H]+,121293,121295,347.06962,89,20.0,Cc1c(S(=O)(=O)N(C)c2c3ncccc3ccc2)cc(C(=O)O)o1,4 +pos,val,4366,POS-C029337,Cc1oc(C(C)C)nc1C(=O)O,[M+H]+,435602,435604,170.08117,39,60.0,Cc1c(C(=O)O)nc(C(C)C)o1,7 +pos,val,4367,POS-C029339,Cc1oc(C)c(S(N)(=O)=O)c1C(=O)N(C)Cc1ccccc1-c1ccccc1,[M+H]+,313238,313240,399.1373,13,60.0,Cc1c(C(=O)N(C)Cc2ccccc2-c2ccccc2)c(S(N)(=O)=O)c(C)o1,7 +pos,val,4368,POS-C029340,Cc1oc(C)c(S(N)(=O)=O)c1C(=O)NCC(C(=O)N1CCOCC1)c1ccccc1,[M+H]+,295257,295259,436.15368,74,60.0,Cc1c(C(=O)NCC(C(=O)N2CCOCC2)c2ccccc2)c(S(N)(=O)=O)c(C)o1,7 +pos,val,4369,POS-C029348,Cc1oc2cc3oc(=O)c(CCC(=O)N[C@H](Cc4c[nH]c5ccccc45)C(=O)O)c(C)c3cc2c1C,[M+H]+,398065,398067,487.18636,150,20.0,Cc1c(C)c2cc3c(cc2o1)oc(=O)c(CCC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O)c3C,7 +pos,val,4370,POS-C029350,Cc1oc2ccccc2c1CNC(=O)N1CCC(CS(N)(=O)=O)CC1,[M+H]+,190547,190549,366.1482,114,20.0,Cc1c(CNC(=O)N2CCC(CS(N)(=O)=O)CC2)c2ccccc2o1,4 +pos,val,4371,POS-C029360,Cc1occc(=O)c1O[C@@H]1O[C@H](COC(=O)CC(C)(O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]1O,[M+H]+,232578,232580,433.13405,25,15.0,Cc1c(O[C@@H]2O[C@H](COC(=O)CC(C)(O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c(=O)cco1,7 +pos,val,4372,POS-C029363,Cc1occc1-c1nn2c(CSC(C)(C)C)nnc2s1,[M+H]+,507840,507842,309.08383,150,20.0,Cc1c(-c2nn3c(CSC(C)(C)C)nnc3s2)cco1,12 +pos,val,4373,POS-C029375,Cc1occc1C(=O)NC1CCCCCC1C(=O)O,[M+H]+,74670,74672,266.13868,17,20.0,Cc1c(C(=O)NC2CCCCCC2C(=O)O)cco1,7 +pos,val,4374,POS-C029380,Cc1occc1C(=O)NNC(=O)c1ccc(C(C)(C)C)cc1,[M+H]+,179955,179957,301.15467,41,60.0,Cc1occc1C(=O)NNC(=O)c1ccc(C(C)(C)C)cc1,4 +pos,val,4375,POS-C029381,Cc1occc1C(=O)NNC(=O)c1ccccc1I,[M+H]+,37118,37120,370.98872,44,20.0,Cc1c(C(=O)NNC(=O)c2ccccc2I)cco1,4 +pos,val,4376,POS-C029390,Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O,[M+H]+,242547,242549,470.03387,57,20.0,Cc1c(C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c(-c2c(Cl)cccc2Cl)no1,4 +pos,val,4377,POS-C029405,Cc1onc(-c2ccccc2)c1C(=O)Nc1ccncc1,[M+H]+,119312,119314,280.10805,35,60.0,Cc1c(C(=O)Nc2ccncc2)c(-c2ccccc2)no1,7 +pos,val,4378,POS-C029406,Cc1onc(-c2ccccc2)c1C(=O)Nc1nc2c(s1)CCCC2,[M+H]+,207261,207263,340.11142,14,60.0,Cc1onc(-c2ccccc2)c1C(=O)Nc1nc2c(s1)CCCC2,7 +pos,val,4379,POS-C029415,Cc1onc(-c2ccccc2Cl)c1C(=O)NC1CCCC1,[M+H]+,129507,129509,305.10513,10,20.0,Cc1onc(-c2ccccc2Cl)c1C(=O)NC1CCCC1,4 +pos,val,4380,POS-C029427,Cc1oncc1C(=O)NCCn1nc(-c2ccccn2)cc1C1CC1,[M+H]+,215134,215136,338.16115,15,30.0,Cc1oncc1C(=O)NCCn1nc(-c2ccccn2)cc1C1CC1,4 +pos,val,4381,POS-C029438,Cc1sc(-c2c(C#N)c(N)nc3c2CCCCC3)cc1Br,[M+H]+,125346,125348,362.03211,91,60.0,Cc1c(Br)cc(-c2c(C#N)c(N)nc3c2CCCCC3)s1,4 +pos,val,4382,POS-C029442,Cc1sc(-c2ccco2)nc1C(=O)O,[M+H]+,444970,444972,210.02194,84,20.0,Cc1c(C(=O)O)nc(-c2ccco2)s1,7 +pos,val,4383,POS-C029449,Cc1sc(-c2noc(C(C)C)n2)cc1S(=O)(=O)N1CCC(C(=O)N2CCOCC2)CC1,[M+H]+,299542,299544,469.15739,23,30.0,Cc1sc(-c2noc(C(C)C)n2)cc1S(=O)(=O)N1CCC(C(=O)N2CCOCC2)CC1,4 +pos,val,4384,POS-C029450,Cc1sc(-c2noc(C3CC3)n2)cc1S(=O)(=O)N1CCC(C(=O)NC2CCC(C)CC2)CC1,[M+H]+,360205,360207,493.19377,39,30.0,Cc1sc(-c2noc(C3CC3)n2)cc1S(=O)(=O)N1CCC(C(=O)NC2CCC(C)CC2)CC1,4 +pos,val,4385,POS-C029466,Cc1sc(C)c(C2C=CNC=N2)c1I,[M+H]+,502736,502738,318.97604,106,45.0,Cc1c(I)c(C2C=CNC=N2)c(C)s1,12 +pos,val,4386,POS-C029472,Cc1sc(CCNC(=O)c2ccnn2C)nc1-c1ccccc1,[M+H]+,172786,172788,327.12741,87,20.0,Cc1c(-c2ccccc2)nc(CCNC(=O)c2ccnn2C)s1,7 +pos,val,4387,POS-C029473,Cc1sc(CN(C)C)c2c1C(=O)c1ccccc1CS2,[M+H]+,133029,133031,304.08243,21,15.0,Cc1sc(CN(C)C)c2c1C(=O)c1ccccc1CS2,9 +pos,val,4388,POS-C029477,Cc1sc(NC(=O)CN2CCc3ccccc32)c(C#N)c1C,[M+H]+,168569,168571,312.11651,35,20.0,Cc1sc(NC(=O)CN2CCc3ccccc32)c(C#N)c1C,7 +pos,val,4389,POS-C029481,Cc1sc(NC(=O)Nc2ccc(Cl)cc2)c(C(N)=O)c1C,[M+H]+,453829,453831,324.0568,36,20.0,Cc1sc(NC(=O)Nc2ccc(Cl)cc2)c(C(N)=O)c1C,4 +pos,val,4390,POS-C029485,Cc1sc(NC(=O)c2ccco2)c(CN2CCN(C)CC2)c1C,[M+H]+,189900,189902,334.15837,16,15.0,Cc1sc(NC(=O)c2ccco2)c(CN2CCN(C)CC2)c1C,7 +pos,val,4391,POS-C029497,Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)Nc1ccc(OCCOCCOCCOCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)cc1)c1nnc(C)n1-2,[M+H]+,422840,422842,923.2948,6,30.0,Cc1c(C)c2c(s1)-n1c(C)nnc1[C@H](CC(=O)Nc1ccc(OCCOCCOCCOCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)cc1)N=C2c1ccc(Cl)cc1,3 +pos,val,4392,POS-C029500,Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)OC(C)(C)C)c1nnc(C)n1-2,[M+H]+,354405,354407,457.14595,5,20.0,Cc1c(C)c2c(s1)-n1c(C)nnc1[C@H](CC(=O)OC(C)(C)C)N=C2c1ccc(Cl)cc1,7 +pos,val,4393,POS-C029504,Cc1sc2ccc(Cl)cc2c1S(=O)(=O)N1CCC(N2CCNCC2)C1,[M+H]+,185941,185943,400.09147,10,20.0,Cc1c(S(=O)(=O)N2CCC(N3CCNCC3)C2)c2c(ccc(Cl)c2)s1,7 +pos,val,4394,POS-C029509,Cc1sc2nc(-c3ccccn3)[nH]c(=O)c2c1-c1ccccc1,[M+H]+,199326,199328,320.08521,11,20.0,Cc1sc2nc(-c3ccccn3)[nH]c(=O)c2c1-c1ccccc1,5 +pos,val,4395,POS-C029514,Cc1sc2nc(CNc3ccc(F)cc3)[nH]c(=O)c2c1C,[M+H]+,87748,87750,304.09144,116,20.0,Cc1sc2nc(CNc3ccc(F)cc3)[nH]c(=O)c2c1C,4 +pos,val,4396,POS-C029517,Cc1sc2nc(CSC(C)C(=O)NCCN3CCCC(C)C3)[nH]c(=O)c2c1C,[M+H]+,301145,301147,423.18829,8,20.0,Cc1c(C)c2c(nc(CSC(C)C(=O)NCCN3CCCC(C)C3)[nH]c2=O)s1,7 +pos,val,4397,POS-C029522,Cc1sc2nc(SCC(=O)NCc3ccco3)[nH]c(=O)c2c1C,[M+H]+,90831,90833,350.06276,13,20.0,Cc1sc2nc(SCC(=O)NCc3ccco3)[nH]c(=O)c2c1C,4 +pos,val,4398,POS-C029523,Cc1sc2nc(SCCCC(=O)NCCO)[nH]c(=O)c2c1C,[M+H]+,73800,73802,342.09406,23,60.0,Cc1sc2nc(SCCCC(=O)NCCO)[nH]c(=O)c2c1C,4 +pos,val,4399,POS-C029527,Cc1sc2ncn(/N=C/c3ccccn3)c(=O)c2c1-c1ccccc1,[M+H]+,477729,477731,347.09611,13,20.0,Cc1c(-c2ccccc2)c2c(ncn(/N=C/c3ccccn3)c2=O)s1,7 +pos,val,4400,POS-C029530,Cc1sc2ncn(CC(=O)NC3CCCC3)c(=O)c2c1C,[M+H]+,103028,103030,306.12707,34,60.0,Cc1sc2ncn(CC(=O)NC3CCCC3)c(=O)c2c1C,4 +pos,val,4401,POS-C029531,Cc1sc2ncn(CC(=O)c3cccs3)c(=O)c2c1C,[M+H]+,58071,58073,305.0413,52,60.0,Cc1sc2ncn(CC(=O)c3cccs3)c(=O)c2c1C,4 +pos,val,4402,POS-C029532,Cc1sc2ncnc(N3CC(Cn4cc(Cl)cn4)C3)c2c1C,[M+H]+,92352,92354,334.08877,5,20.0,Cc1sc2ncnc(N3CC(Cn4cc(Cl)cn4)C3)c2c1C,7 +pos,val,4403,POS-C029535,Cc1sc2ncnc(N3CCOCC3)c2c1-c1ccccc1,[M+H]+,168430,168432,312.11651,9,20.0,Cc1sc2ncnc(N3CCOCC3)c2c1-c1ccccc1,5 +pos,val,4404,POS-C029536,Cc1sc2ncnc(NC(C)C(=O)O)c2c1C,[M+H]+,14457,14459,252.08012,26,45.0,Cc1c(C)c2c(NC(C)C(=O)O)ncnc2s1,7 +pos,val,4405,POS-C029543,Cc1scc2nc(C(=O)N3CCN(C4CCCCC4)CC3)nc(N(C)C)c12,[M+H]+,300564,300566,388.21656,33,60.0,Cc1scc2nc(C(=O)N3CCN(C4CCCCC4)CC3)nc(N(C)C)c12,7 +pos,val,4406,POS-C029551,Clc1cc(CNCC2CCCO2)ccc1OCc1ccccc1,[M+H]+,258167,258169,332.14118,3,60.0,Clc1cc(CNCC2CCCO2)ccc1OCc1ccccc1,7 +pos,val,4407,POS-C029555,Clc1cc(OCc2ccccc2)cnn1,[M+H]+,20501,20503,221.04762,8,60.0,Clc1nncc(OCc2ccccc2)c1,4 +pos,val,4408,POS-C029561,Clc1ccc(-c2csc(NN=C3CCCC3)n2)cc1,[M+H]+,453843,453845,292.06697,43,60.0,Clc1ccc(-c2csc(NN=C3CCCC3)n2)cc1,4 +pos,val,4409,POS-C029571,Clc1ccc(-n2nnc3c(N4CCNCC4)ncnc32)cc1,[M+H]+,60565,60567,316.1072,26,20.0,Clc1ccc(-n2nnc3c(N4CCNCC4)ncnc32)cc1,7 +pos,val,4410,POS-C029584,Clc1ccc(CCCOCCCN2CCCCC2)cc1,[M+H]+,471398,471400,296.17757,15,45.0,Clc1ccc(CCCOCCCN2CCCCC2)cc1,23 +pos,val,4411,POS-C029585,Clc1ccc(CCNC2CCN(Cc3ccccc3)CC2)c(Cl)c1,[M+H]+,291538,291540,363.13893,6,20.0,Clc1cc(Cl)c(CCNC2CCN(Cc3ccccc3)CC2)cc1,4 +pos,val,4412,POS-C029586,Clc1ccc(CNc2cc(-n3ccnc3)ncn2)c(Cl)c1,[M+H]+,56079,56081,320.04643,65,20.0,Clc1ccc(CNc2cc(-n3ccnc3)ncn2)c(Cl)c1,12 +pos,val,4413,POS-C029591,Clc1ccc(COc2ccc(CNc3nn[nH]n3)cc2)cc1,[M+H]+,87103,87105,316.09596,76,20.0,Clc1ccc(COc2ccc(CNc3nn[nH]n3)cc2)cc1,4 +pos,val,4414,POS-C029595,Clc1ccc(CSC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1,[M+H]+,201259,201261,397.00943,17,60.0,Clc1ccc(CSC(Cn2ccnc2)c2c(Cl)cc(Cl)cc2)cc1,9 +pos,val,4415,POS-C029598,Clc1ccc(Cc2nc3nc4c(c(N5CCN(c6ccccn6)CC5)n3n2)CCCC4)cc1,[M+H]+,376978,376980,460.2011,7,20.0,Clc1ccc(Cc2nn3c(N4CCN(c5ccccn5)CC4)c4CCCCc4nc3n2)cc1,7 +pos,val,4416,POS-C029599,Clc1ccc(Cc2nn3c(-c4ccco4)nnc3s2)cc1,[M+H]+,80635,80637,317.02584,28,20.0,Clc1ccc(Cc2nn3c(-c4ccco4)nnc3s2)cc1,7 +pos,val,4417,POS-C029602,Clc1ccc(Cl)c(-c2ccc(CNc3nn[nH]n3)o2)c1,[M+H]+,34941,34943,310.02569,20,20.0,Clc1ccc(Cl)c(-c2ccc(CNc3nn[nH]n3)o2)c1,4 +pos,val,4418,POS-C029604,Clc1ccc(Cn2c(CN3CCCC3)nc3ccccc32)cc1,[M+H]+,251312,251314,326.14185,24,20.0,Clc1ccc(Cn2c(CN3CCCC3)nc3ccccc32)cc1,15 +pos,val,4419,POS-C029607,Clc1ccc(N/N=C(\c2ccccc2)c2ccccn2)nc1,[M+H]+,157490,157492,309.09015,62,20.0,Clc1cnc(N/N=C(\c2ccccc2)c2ccccn2)cc1,7 +pos,val,4420,POS-C029614,Clc1ccc(Nc2cccc(-c3cn[nH]c3)c2)cc1,[M+H]+,83189,83191,270.07925,61,20.0,Clc1ccc(Nc2cccc(-c3c[nH]nc3)c2)cc1,4 +pos,val,4421,POS-C029615,Clc1ccc(Nc2nc3ccccc3c3nc(C4CCCCC4)[nH]c23)cc1Cl,[M+H]+,489285,489287,411.11378,50,20.0,Clc1c(Cl)cc(Nc2c3[nH]c(C4CCCCC4)nc3c3ccccc3n2)cc1,4 +pos,val,4422,POS-C029629,Clc1ccc(SCCNc2ccc3nnnn3n2)cc1,[M+H]+,505274,505276,307.05272,15,20.0,Clc1ccc(SCCNc2ccc3nnnn3n2)cc1,7 +pos,val,4423,POS-C029630,Clc1ccc([C@H](OC2CCNCC2)c2ccccn2)cc1,[M+H]+,173951,173953,303.12587,27,60.0,Clc1ccc([C@H](OC2CCNCC2)c2ccccn2)cc1,7 +pos,val,4424,POS-C029638,Clc1ccc2c(c1)N=C(N1CCNCC1)c1ccccc1N2,[M+H]+,166339,166341,313.12145,42,60.0,Clc1cc2c(cc1)Nc1ccccc1C(N1CCNCC1)=N2,7 +pos,val,4425,POS-C029640,Clc1ccc2c(n1)c(I)nn2C1CCCCO1,[M+H]+,11214,11216,363.97081,16,20.0,Clc1ccc2c(n1)c(I)nn2C1CCCCO1,4 +pos,val,4426,POS-C029644,Clc1ccc2nc(N3CCN(C4CCC4)CC3)cnc2c1,[M+H]+,136865,136867,303.1371,31,30.0,Clc1ccc2nc(N3CCN(C4CCC4)CC3)cnc2c1,4 +pos,val,4427,POS-C029654,Clc1ccc2oc(N3CC(Cn4cc(Cl)cn4)C3)nc2c1,[M+H]+,57165,57167,323.04609,10,20.0,Clc1ccc2oc(N3CC(Cn4cc(Cl)cn4)C3)nc2c1,7 +pos,val,4428,POS-C029655,Clc1ccc2oc(N3CC(N4CC5CCCC5C4)C3)nc2c1,[M+H]+,468994,468996,318.13677,23,30.0,Clc1ccc2oc(N3CC(N4CC5CCCC5C4)C3)nc2c1,7 +pos,val,4429,POS-C029659,Clc1cccc(-c2ccc(CNCc3ccc4c(c3)OCO4)o2)c1,[M+H]+,241096,241098,342.08915,108,20.0,Clc1cccc(-c2ccc(CNCc3ccc4c(c3)OCO4)o2)c1,4 +pos,val,4430,POS-C029663,Clc1cccc(-c2nnnn2Cc2cccnc2)c1Cl,[M+H]+,54595,54597,306.03078,25,20.0,Clc1cccc(-c2nnnn2Cc2cnccc2)c1Cl,4 +pos,val,4431,POS-C029664,Clc1cccc(-n2nnnc2NCc2ccccc2Oc2ccccn2)c1Cl,[M+H]+,239135,239137,413.06789,53,15.0,Clc1cccc(-n2nnnc2NCc2ccccc2Oc2ccccn2)c1Cl,4 +pos,val,4432,POS-C029666,Clc1cccc(C2(CNC(c3ccccc3)c3ncn[nH]3)CC2)c1,[M+H]+,248337,248339,339.1371,50,20.0,Clc1cccc(C2(CNC(c3ccccc3)c3ncn[nH]3)CC2)c1,7 +pos,val,4433,POS-C029669,Clc1cccc(CNCCCOc2ccccn2)c1Cl,[M+H]+,513263,513265,311.07124,16,60.0,Clc1cccc(CNCCCOc2ccccn2)c1Cl,12 +pos,val,4434,POS-C029677,Clc1cccc(Cl)c1CNc1ccc(CNc2ncn[nH]2)cc1,[M+H]+,122395,122397,348.07773,16,15.0,Clc1cccc(Cl)c1CNc1ccc(CNc2ncn[nH]2)cc1,4 +pos,val,4435,POS-C029680,Clc1cccc(Cl)c1CSc1nnc(-c2cnccn2)s1,[M+H]+,508618,508620,354.96402,15,60.0,Clc1cccc(Cl)c1CSc1nnc(-c2nccnc2)s1,7 +pos,val,4436,POS-C029685,Clc1cccc(N2CCN(c3ncnc4c3CCC4)CC2)c1,[M+H]+,523860,523862,315.1371,19,20.0,Clc1cccc(N2CCN(c3ncnc4c3CCC4)CC2)c1,5 +pos,val,4437,POS-C029688,Clc1cccc(Nc2nccc(-c3ccnc(Cl)c3)n2)c1,[M+H]+,511945,511947,317.03553,33,60.0,Clc1cccc(Nc2nccc(-c3ccnc(Cl)c3)n2)c1,9 +pos,val,4438,POS-C029689,Clc1cccc(Nc2ncnc3sc4c(c23)CCCC4)c1,[M+H]+,120117,120119,316.06697,24,20.0,Clc1cccc(Nc2ncnc3sc4c(c23)CCCC4)c1,4 +pos,val,4439,POS-C029701,Clc1ccccc1C1=Nn2c(nnc2-c2ccco2)SC1,[M+H]+,80627,80629,317.02584,47,20.0,Clc1ccccc1C1=Nn2c(nnc2-c2ccco2)SC1,7 +pos,val,4440,POS-C029714,Clc1ccccc1Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1,[M+H]+,182321,182323,377.14873,150,20.0,Clc1ccccc1Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1,5 +pos,val,4441,POS-C029723,Clc1cnc(NCC(c2ccsc2)N2CCOCC2)nc1,[M+H]+,454472,454474,325.08844,6,45.0,Clc1cnc(NCC(c2ccsc2)N2CCOCC2)nc1,12 +pos,val,4442,POS-C029741,Clc1cnn(C2CC3CCC(C2)N3CCn2cccn2)c1,[M+H]+,105295,105297,306.148,57,60.0,Clc1cnn(C2CC3CCC(C2)N3CCn2cccn2)c1,7 +pos,val,4443,POS-C029760,Cn1c(-c2nc(-c3ccsc3)no2)cccc1=O,[M+H]+,35338,35340,260.04882,31,30.0,Cn1c(-c2nc(-c3cscc3)no2)cccc1=O,7 +pos,val,4444,POS-C029761,Cn1c(=N)ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1=O,[M+H]+,5015,5017,258.10845,18,20.0,Cn1c(=N)ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1=O,4 +pos,val,4445,POS-C029769,Cn1c(=O)[nH]c(=O)c2c1nc(SCCc1ccccc1)n2CC(O)COc1ccccc1,[M+H]+,353939,353941,453.1591,25,30.0,Cn1c(=O)[nH]c(=O)c2c1nc(SCCc1ccccc1)n2CC(O)COc1ccccc1,7 +pos,val,4446,POS-C029773,Cn1c(=O)[nH]c2cc(C(=O)O)ccc21,[M+H]+,445750,445752,193.06077,8,60.0,Cn1c(=O)[nH]c2c1ccc(C(=O)O)c2,4 +pos,val,4447,POS-C029775,Cn1c(=O)[nH]c2ccc(C(=O)NC3CCN(C(=O)C4CCCCC4)C3)cc21,[M+H]+,296935,296937,371.20777,15,20.0,Cn1c(=O)[nH]c2c1cc(C(=O)NC1CCN(C(=O)C3CCCCC3)C1)cc2,7 +pos,val,4448,POS-C029782,Cn1c(=O)[nH]cc(C(=O)N2CCCC2C(=O)O)c1=O,[M+H]+,504469,504471,268.0928,29,60.0,Cn1c(=O)[nH]cc(C(=O)N2CCCC2C(=O)O)c1=O,4 +pos,val,4449,POS-C029785,Cn1c(=O)c(-c2nc3ccc(N4CCOCC4)cc3[nH]2)c(Cl)c2cc(Cl)ccc21,[M+H]+,304741,304743,429.08796,87,20.0,Cn1c(=O)c(-c2nc3c(cc(N4CCOCC4)cc3)[nH]2)c(Cl)c2c1ccc(Cl)c2,5 +pos,val,4450,POS-C029807,Cn1c(=O)c2c(O)c(-c3ccccc3)c(=O)oc2c2ccccc21,[M+H]+,239042,239044,320.09173,9,30.0,Cn1c(=O)c2c(O)c(-c3ccccc3)c(=O)oc2c2ccccc21,4 +pos,val,4451,POS-C029816,Cn1c(=O)c2c(nc(NCc3cccnc3)n2Cc2cccc(Br)c2)n(C)c1=O,[M+H]+,279062,279064,455.08256,66,60.0,Cn1c(=O)c2c(nc(NCc3cnccc3)n2Cc2cc(Br)ccc2)n(C)c1=O,4 +pos,val,4452,POS-C029821,Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(-c3ccccc3)nn2)n(C)c1=O,[M+H]+,244171,244173,392.14656,104,20.0,Cn1c(=O)c2c(ncn2CC(=O)Nc2nnc(-c3ccccc3)cc2)n(C)c1=O,4 +pos,val,4453,POS-C029834,Cn1c(=O)c2c(ncn2CCn2cccn2)n(C)c1=O,[M+H]+,27149,27151,275.1251,97,20.0,Cn1c(=O)c2c(ncn2CCn2cccn2)n(C)c1=O,7 +pos,val,4454,POS-C029835,Cn1c(=O)c2c(ncn2Cc2ccccc2Cl)n(C)c1=O,[M+H]+,59033,59035,305.07998,15,20.0,Cn1c(=O)c2c(ncn2Cc2ccccc2Cl)n(C)c1=O,4 +pos,val,4455,POS-C029837,Cn1c(=O)c2cc(C(=O)N3CCOC(c4ccccc4F)C3)cnc2n(C)c1=O,[M+H]+,279846,279848,399.14631,33,20.0,Cn1c(=O)c2c(ncc(C(=O)N3CCOC(c4ccccc4F)C3)c2)n(C)c1=O,4 +pos,val,4456,POS-C029838,Cn1c(=O)c2cc(C(=O)NC3CCCCCC3)sc2n(C)c1=O,[M+H]+,145911,145913,336.13764,16,30.0,Cn1c(=O)c2cc(C(=O)NC3CCCCCC3)sc2n(C)c1=O,4 +pos,val,4457,POS-C029852,Cn1c(=O)c2nc(Sc3ccccc3C(=O)O)n(C)c2n(C)c1=O,[M+H]+,88581,88583,347.08085,105,20.0,Cn1c(=O)c2nc(Sc3ccccc3C(=O)O)n(C)c2n(C)c1=O,12 +pos,val,4458,POS-C029860,Cn1c(=O)cc(N2CCCCC2)n(Cc2ccccc2)c1=O,[M+H]+,182978,182980,300.17065,52,20.0,Cn1c(=O)cc(N2CCCCC2)n(Cc2ccccc2)c1=O,7 +pos,val,4459,POS-C029878,Cn1c(=O)n(CCC(C)(C)O)c2cc(Nc3nc(Cl)ncc3Cl)ccc21,[M+H]+,468369,468371,396.09886,4,20.0,Cn1c(=O)n(CCC(C)(C)O)c2c1ccc(Nc1nc(Cl)ncc1Cl)c2,4 +pos,val,4460,POS-C029884,Cn1c(=O)oc2cc(-n3cc(C(=O)O)c(=O)n([C@@H]4CCc5c4cccc5C(F)(F)F)c3=O)ccc21,[M+H]+,347639,347641,488.1064,5,15.0,Cn1c(=O)oc2c1ccc(-n1cc(C(=O)O)c(=O)n([C@@H]3CCc4c3cccc4C(F)(F)F)c1=O)c2,4 +pos,val,4461,POS-C029889,Cn1c(C(=O)N2CCC(C(=O)O)C2)cc2cc(C(F)(F)F)ccc21,[M+H]+,123143,123145,341.11075,15,30.0,Cn1c(C(=O)N2CCC(C(=O)O)C2)cc2c1ccc(C(F)(F)F)c2,4 +pos,val,4462,POS-C029906,Cn1c(C(=O)O)c2n(c1=O)CCCC2,[M+H]+,441292,441294,197.09207,102,45.0,Cn1c(C(=O)O)c2CCCCn2c1=O,4 +pos,val,4463,POS-C029908,Cn1c(C(=O)O)cc(=O)c2ccccc21,[M+H]+,21217,21219,204.06552,11,20.0,Cn1c(C(=O)O)cc(=O)c2ccccc21,7 +pos,val,4464,POS-C029911,Cn1c(C(=O)O)cccc1=O,[M+H]+,433483,433485,154.04987,48,20.0,Cn1c(C(=O)O)cccc1=O,4 +pos,val,4465,POS-C029912,Cn1c(C(=O)O)nc2ncccc21,[M+H]+,438048,438050,178.0611,104,60.0,Cn1c(C(=O)O)nc2c1cccn2,4 +pos,val,4466,POS-C029918,Cn1c(C(F)(F)F)nn(C2CCN(C(=O)c3ccc(-n4cccc4)cc3)CC2)c1=O,[M+H]+,281817,281819,420.16419,3,30.0,Cn1c(C(F)(F)F)nn(C2CCN(C(=O)c3ccc(-n4cccc4)cc3)CC2)c1=O,6 +pos,val,4467,POS-C029922,Cn1c(C(F)(F)F)nn(CCNC(=O)Cc2ccc(F)cc2)c1=O,[M+H]+,61246,61248,347.11257,22,30.0,Cn1c(C(F)(F)F)nn(CCNC(=O)Cc2ccc(F)cc2)c1=O,7 +pos,val,4468,POS-C029923,Cn1c(C(F)(F)F)nn(CCNC(=O)c2ccccc2Cl)c1=O,[M+H]+,507035,507037,349.06736,17,60.0,Cn1c(C(F)(F)F)nn(CCNC(=O)c2ccccc2Cl)c1=O,7 +pos,val,4469,POS-C029927,Cn1c(C(O)C2(c3cccnc3)SCCCS2)cc2ccccc21,[M+H]+,253419,253421,357.10898,150,20.0,Cn1c(C(O)C2(c3cnccc3)SCCCS2)cc2ccccc21,4 +pos,val,4470,POS-C029929,Cn1c(C2C(C3CC3)CCN2C(=O)N2CCCC2=O)n[nH]c1=O,[M+H]+,460122,460124,320.17172,98,20.0,Cn1c(C2C(C3CC3)CCN2C(=O)N2CCCC2=O)n[nH]c1=O,4 +pos,val,4471,POS-C029938,Cn1c(C2CCCN2C(=O)[C@H]2CCCC(=O)N2)nc2ccccc21,[M+H]+,225259,225261,327.18155,43,20.0,Cn1c(C2CCCN2C(=O)[C@H]2CCCC(=O)N2)nc2ccccc21,7 +pos,val,4472,POS-C029954,Cn1c(CN2CCCCC2)cc(=O)c(O)c1CN1CCCC1,[M+H]+,196457,196459,306.2176,95,20.0,Cn1c(CN2CCCCC2)cc(=O)c(O)c1CN1CCCC1,4 +pos,val,4473,POS-C029960,Cn1c(CNC(=O)C2CCC2)nc2c1CN(C(=O)Nc1ccc(C(F)(F)F)cc1)CC2,[M+H]+,317101,317103,436.19549,18,60.0,Cn1c(CNC(=O)C2CCC2)nc2c1CN(C(=O)Nc1ccc(C(F)(F)F)cc1)CC2,7 +pos,val,4474,POS-C029961,Cn1c(CNC(=O)C2CCc3sc(C(=O)N4CCCC4)cc3C2)nc2ccccc21,[M+H]+,356080,356082,423.18492,24,60.0,Cn1c(CNC(=O)C2CCc3sc(C(=O)N4CCCC4)cc3C2)nc2ccccc21,7 +pos,val,4475,POS-C029974,Cn1c(CSc2nc3ncnc(N)c3[nH]2)nc2ccccc21,[M+H]+,59857,59859,312.10259,7,15.0,Cn1c(CSc2nc3ncnc(N)c3[nH]2)nc2ccccc21,4 +pos,val,4476,POS-C029975,Cn1c(Cc2ccccc2)nc(=O)c2ccccc21,[M+H]+,120968,120970,251.11789,5,20.0,Cn1c(Cc2ccccc2)nc(=O)c2ccccc21,5 +pos,val,4477,POS-C029977,Cn1c(Cc2ccccn2)nnc1N1CCC2(CCOCC2)C1,[M+H]+,190882,190884,314.19754,132,20.0,Cn1c(Cc2ccccn2)nnc1N1CCC2(CCOCC2)C1,4 +pos,val,4478,POS-C029978,Cn1c(Cn2ccc(C(F)(F)F)c(Oc3cc(Cl)cc(C#N)c3)c2=O)n[nH]c1=O,[M+H]+,155976,155978,426.05753,19,60.0,Cn1c(Cn2ccc(C(F)(F)F)c(Oc3cc(Cl)cc(C#N)c3)c2=O)n[nH]c1=O,8 +pos,val,4479,POS-C029981,Cn1c(N2CC(Cn3cc(Br)cn3)C2)nc2cccnc21,[M+H]+,62758,62760,347.06143,150,20.0,Cn1c(N2CC(Cn3cc(Br)cn3)C2)nc2cccnc21,7 +pos,val,4480,POS-C029989,Cn1c(N2CCC(c3ccc4cccnc4n3)CC2)nc2cccnc21,[M+H]+,283569,283571,345.18222,26,60.0,Cn1c(N2CCC(c3ccc4cccnc4n3)CC2)nc2cccnc21,6 +pos,val,4481,POS-C029996,Cn1c(N2CCCCS2(=O)=O)nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O,[M+H]+,175086,175088,411.11329,12,30.0,Cn1c(N2CCCCS2(=O)=O)nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O,4 +pos,val,4482,POS-C030002,Cn1c(N2CCN(c3ncc(F)cn3)CC2)nc2ccccc2c1=O,[M+H]+,167059,167061,341.15206,63,60.0,Cn1c(N2CCN(c3ncc(F)cn3)CC2)nc2ccccc2c1=O,7 +pos,val,4483,POS-C030013,Cn1c(NCC(C)(F)F)c(C#N)c(=O)n(C)c1=O,[M+H]+,2480,2482,259.10011,22,20.0,Cn1c(NCC(C)(F)F)c(C#N)c(=O)n(C)c1=O,7 +pos,val,4484,POS-C030014,Cn1c(NCCN(CCO)CCCc2ccc([N+](=O)[O-])cc2)cc(=O)n(C)c1=O,[M+H]+,536565,536567,406.20849,7,15.0,Cn1c(NCCN(CCO)CCCc2ccc([N+](=O)[O-])cc2)cc(=O)n(C)c1=O,7 +pos,val,4485,POS-C030025,Cn1c(SCC(=O)N2CCCCC2)nnc1-c1ccco1,[M+H]+,72186,72188,307.12232,24,30.0,Cn1c(SCC(=O)N2CCCCC2)nnc1-c1ccco1,7 +pos,val,4486,POS-C030029,Cn1c(SCC(=O)Nc2ccc(Cl)cc2)cc(=O)n(C)c1=O,[M+H]+,60476,60478,340.05172,15,20.0,Cn1c(SCC(=O)Nc2ccc(Cl)cc2)cc(=O)n(C)c1=O,4 +pos,val,4487,POS-C030033,Cn1c(SCC(=O)c2ccc(-c3ccccc3)cc2)nnc1-c1ccc2c(c1)OCO2,[M+H]+,362044,362046,430.12199,32,60.0,Cn1c(SCC(=O)c2ccc(-c3ccccc3)cc2)nnc1-c1ccc2c(c1)OCO2,4 +pos,val,4488,POS-C030041,Cn1c(SCc2ccc(F)cc2)nnc1-c1c[nH]c2ccccc12,[M+H]+,201952,201954,339.10742,9,20.0,Cn1c(SCc2ccc(F)cc2)nnc1-c1c[nH]c2ccccc12,7 +pos,val,4489,POS-C030042,Cn1c(SCc2cccc(C(F)(F)F)c2)cc(=O)n(C)c1=O,[M+H]+,59237,59239,331.07226,112,20.0,Cn1c(SCc2cccc(C(F)(F)F)c2)cc(=O)n(C)c1=O,7 +pos,val,4490,POS-C030057,Cn1c2cc([S+](C)[O-])sc2c2cnn(Cc3cccc(N)c3)c(=O)c21,[M+H]+,165068,165070,373.07874,26,60.0,Cn1c2c(sc([S+](C)[O-])c2)c2c1c(=O)n(Cc1cccc(N)c1)nc2,4 +pos,val,4491,POS-C030062,Cn1cc(-c2c[nH]c3ncnc(N4CCOCC4)c23)cc1C#N,[M+H]+,128885,128887,309.14583,4,20.0,Cn1cc(-c2c[nH]c3c2c(N2CCOCC2)ncn3)cc1C#N,4 +pos,val,4492,POS-C030067,Cn1cc(-c2cc(CNC(=O)OCCN3CCOCC3)ccn2)cn1,[M+H]+,191483,191485,346.18737,136,20.0,Cn1cc(-c2cc(CNC(=O)OCCN3CCOCC3)ccn2)cn1,4 +pos,val,4493,POS-C030079,Cn1cc(-c2ccc(CCNC(=O)CSC3CCCC3)cc2)cn1,[M+H]+,267443,267445,344.17911,13,20.0,Cn1cc(-c2ccc(CCNC(=O)CSC3CCCC3)cc2)cn1,7 +pos,val,4494,POS-C030082,Cn1cc(-c2ccc(CCNC(=O)c3c(F)cccc3F)cc2)cn1,[M+H]+,243079,243081,342.14124,14,20.0,Cn1cc(-c2ccc(CCNC(=O)c3c(F)cccc3F)cc2)cn1,7 +pos,val,4495,POS-C030083,Cn1cc(-c2ccc(CCNC(=O)c3cccn(C)c3=O)cc2)cn1,[M+H]+,253980,253982,337.1659,17,30.0,Cn1cc(-c2ccc(CCNC(=O)c3cccn(C)c3=O)cc2)cn1,7 +pos,val,4496,POS-C030101,Cn1cc(-c2ccc3nnc(C(F)(F)c4ccc5ncccc5c4)n3n2)cn1,[M+H]+,532356,532358,378.12733,92,60.0,Cn1cc(-c2nn3c(C(F)(F)c4cc5c(cc4)nccc5)nnc3cc2)cn1,5 +pos,val,4497,POS-C030103,Cn1cc(-c2ccc3nnc(Sc4ccc5nn(C)cc5c4)n3n2)cn1,[M+H]+,160446,160448,363.11349,150,20.0,Cn1cc(-c2nn3c(Sc4cc5cn(C)nc5cc4)nnc3cc2)cn1,7 +pos,val,4498,POS-C030108,Cn1cc(-c2ccco2)nc1CCNC(=O)COc1ccc(F)cc1,[M+H]+,209617,209619,344.1405,91,60.0,Cn1cc(-c2ccco2)nc1CCNC(=O)COc1ccc(F)cc1,7 +pos,val,4499,POS-C030114,Cn1cc(-c2ccn(CC(=O)O)n2)cn1,[M+H]+,439623,439625,207.08765,150,20.0,Cn1cc(-c2nn(CC(=O)O)cc2)cn1,7 +pos,val,4500,POS-C030115,Cn1cc(-c2ccncc2)c(-c2ccc(OCc3ccc4ccccc4n3)cc2)n1,[M+H]+,373691,373693,393.17099,22,60.0,Cn1cc(-c2ccncc2)c(-c2ccc(OCc3nc4ccccc4cc3)cc2)n1,9 +pos,val,4501,POS-C030116,Cn1cc(-c2ccncc2)cc1C(=O)N1CCN(c2ccccc2)CC1,[M+H]+,313552,313554,347.18664,150,20.0,Cn1cc(-c2ccncc2)cc1C(=O)N1CCN(c2ccccc2)CC1,6 +pos,val,4502,POS-C030121,Cn1cc(-c2cn3nccc3c(-c3cnn(C4(CC#N)CC(C#N)C4)c3)n2)cn1,[M+H]+,537456,537458,384.16797,50,60.0,Cn1cc(-c2cn3nccc3c(-c3cn(C4(CC#N)CC(C#N)C4)nc3)n2)cn1,4 +pos,val,4503,POS-C030126,Cn1cc(-c2cnc(OC3CCN(C(=O)c4cncc(Br)c4)CC3)nc2)cn1,[M+H]+,478697,478699,443.08256,38,60.0,Cn1cc(-c2cnc(OC3CCN(C(=O)c4cncc(Br)c4)CC3)nc2)cn1,4 +pos,val,4504,POS-C030129,Cn1cc(-c2cnc(OC3CCN(C(=O)c4noc5c4CCCC5)CC3)nc2)cn1,[M+H]+,318926,318928,409.19826,15,30.0,Cn1cc(-c2cnc(OC3CCN(C(=O)c4noc5c4CCCC5)CC3)nc2)cn1,7 +pos,val,4505,POS-C030132,Cn1cc(-c2cnc(OC3CCN(CCn4nccn4)CC3)nc2)cn1,[M+H]+,189237,189239,355.19893,41,60.0,Cn1cc(-c2cnc(OC3CCN(CCn4nccn4)CC3)nc2)cn1,7 +pos,val,4506,POS-C030136,Cn1cc(-c2cnc3cnn(S(=O)(=O)c4cnc5ccc(-c6cnn(C)c6)cn45)c3c2)cn1,[M+H]+,304491,304493,460.12987,7,15.0,Cn1cc(-c2cnc3cnn(S(=O)(=O)c4cnc5ccc(-c6cn(C)nc6)cn45)c3c2)cn1,4 +pos,val,4507,POS-C030137,Cn1cc(-c2cncc(C(=O)NC3CCC(O)CC3)c2)cn1,[M+H]+,519250,519252,301.1659,73,45.0,Cn1cc(-c2cc(C(=O)NC3CCC(O)CC3)cnc2)cn1,4 +pos,val,4508,POS-C030139,Cn1cc(-c2cncc(CNC(=O)Cc3ccsc3)c2)cn1,[M+H]+,128817,128819,313.11176,93,20.0,Cn1cc(-c2cncc(CNC(=O)Cc3ccsc3)c2)cn1,7 +pos,val,4509,POS-C030141,Cn1cc(-c2cnn3c(N)c(Br)c([C@@H]4CCCNC4)nc23)cn1,[M+H]+,98111,98113,376.08798,54,60.0,Cn1cc(-c2c3nc([C@@H]4CCCNC4)c(Br)c(N)n3nc2)cn1,23 +pos,val,4510,POS-C030161,Cn1cc(-c2nn(C)cc2C(=O)O)cn1,[M+H]+,439641,439643,207.08765,26,30.0,Cn1cc(-c2nn(C)cc2C(=O)O)cn1,7 +pos,val,4511,POS-C030169,Cn1cc(/C=C2\C(=O)Nc3cccnc32)c2ccccc21,[M+H]+,157949,157951,276.11314,121,60.0,Cn1cc(/C=C2\C(=O)Nc3c2nccc3)c2ccccc21,7 +pos,val,4512,POS-C030178,Cn1cc(Br)c(CNC(=O)N[C@H]2CCCOC2)n1,[M+H]+,17770,17772,317.06076,42,60.0,Cn1cc(Br)c(CNC(=O)N[C@H]2CCCOC2)n1,4 +pos,val,4513,POS-C030185,Cn1cc(C(=O)N2CC(n3ccnn3)C2)c(-c2cccs2)cc1=O,[M+H]+,124751,124753,342.10192,141,20.0,Cn1cc(C(=O)N2CC(n3ccnn3)C2)c(-c2cccs2)cc1=O,9 +pos,val,4514,POS-C030213,Cn1cc(C(=O)NCCc2ccn(-c3ccccc3)n2)c(C(F)(F)F)n1,[M+H]+,163977,163979,364.13797,3,20.0,Cn1cc(C(=O)NCCc2nn(-c3ccccc3)cc2)c(C(F)(F)F)n1,7 +pos,val,4515,POS-C030221,Cn1cc(C(=O)Nc2ccc(N3CCOCC3)cn2)c(C2CCCCC2)n1,[M+H]+,298223,298225,370.22375,21,45.0,Cn1cc(C(=O)Nc2ncc(N3CCOCC3)cc2)c(C2CCCCC2)n1,7 +pos,val,4516,POS-C030225,Cn1cc(C(=O)Nc2ccncc2)c(-c2ccccc2Cl)n1,[M+H]+,118731,118733,313.08506,53,60.0,Cn1cc(C(=O)Nc2ccncc2)c(-c2ccccc2Cl)n1,7 +pos,val,4517,POS-C030241,Cn1cc(C(=O)O)c(C2CCC2)n1,[M+H]+,441007,441009,181.09715,53,60.0,Cn1cc(C(=O)O)c(C2CCC2)n1,7 +pos,val,4518,POS-C030245,Cn1cc(C(=O)O)c(C2CCOCC2)n1,[M+H]+,4461,4463,211.10772,146,20.0,Cn1cc(C(=O)O)c(C2CCOCC2)n1,7 +pos,val,4519,POS-C030255,Cn1cc(C(F)F)c(CNS(=O)(=O)CCc2ccc(F)cc2)n1,[M+H]+,65787,65789,348.09881,80,20.0,Cn1cc(C(F)F)c(CNS(=O)(=O)CCc2ccc(F)cc2)n1,4 +pos,val,4520,POS-C030260,Cn1cc(C2=C(c3cccc(N)c3)C(=O)NC2=O)c2ccccc21,[M+H]+,240209,240211,318.1237,46,60.0,Cn1cc(C2=C(c3cc(N)ccc3)C(=O)NC2=O)c2ccccc21,4 +pos,val,4521,POS-C030262,Cn1cc(C2=C(c3cn(CCCSC(=N)N)c4ccccc34)C(=O)NC2=O)c2ccccc21,[M+H]+,375178,375180,458.16452,32,20.0,Cn1cc(C2=C(c3cn(CCCSC(=N)N)c4ccccc34)C(=O)NC2=O)c2ccccc21,4 +pos,val,4522,POS-C030267,Cn1cc(C2CCC(=O)N2Cc2ccccc2)c2ccccc21,[M+H]+,282153,282155,305.16484,36,20.0,Cn1cc(C2CCC(=O)N2Cc2ccccc2)c2ccccc21,4 +pos,val,4523,POS-C030271,Cn1cc(C2CCCN(S(=O)(=O)c3cccc4ccccc34)C2)cn1,[M+H]+,256201,256203,356.14272,44,45.0,Cn1cc(C2CCCN(S(=O)(=O)c3cccc4ccccc34)C2)cn1,7 +pos,val,4524,POS-C030276,Cn1cc(C2CN(C(=O)OCCN3CCOCC3)Cc3ccccc32)cn1,[M+H]+,296960,296962,371.20777,17,20.0,Cn1cc(C2CN(C(=O)OCCN3CCOCC3)Cc3ccccc32)cn1,7 +pos,val,4525,POS-C030278,Cn1cc(C2CS(=O)(=O)CCCN2C(=O)CCc2ccccc2F)cn1,[M+H]+,224036,224038,380.14387,49,20.0,Cn1cc(C2CS(=O)(=O)CCCN2C(=O)CCc2ccccc2F)cn1,4 +pos,val,4526,POS-C030290,Cn1cc(CC(=O)NCc2nccnc2-c2ccco2)c2ccccc21,[M+H]+,278236,278238,347.15025,98,20.0,Cn1cc(CC(=O)NCc2nccnc2-c2ccco2)c2ccccc21,7 +pos,val,4527,POS-C030294,Cn1cc(CC2CCN(C(=O)c3cc(=O)[nH]c(C4CC4)n3)C2)cn1,[M+H]+,184600,184602,328.1768,48,45.0,Cn1cc(CC2CCN(C(=O)c3cc(=O)[nH]c(C4CC4)n3)C2)cn1,4 +pos,val,4528,POS-C030299,Cn1cc(CCCNC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)cn1,[M+H]+,231900,231902,377.16419,67,45.0,Cn1cc(CCCNC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2)cn1,7 +pos,val,4529,POS-C030300,Cn1cc(CCNC(=O)CCc2c(-c3ccccc3)[nH]c3ccc(F)cc23)cn1,[M+H]+,352134,352136,391.19287,33,20.0,Cn1cc(CCNC(=O)CCc2c(-c3ccccc3)[nH]c3c2cc(F)cc3)cn1,7 +pos,val,4530,POS-C030331,Cn1cc(I)c(C(=O)N2CCCCCC2)n1,[M+H]+,17270,17272,334.04109,11,45.0,Cn1cc(I)c(C(=O)N2CCCCCC2)n1,7 +pos,val,4531,POS-C030351,Cn1cc(NC(=O)N2CCN(C(=O)Cc3ccccc3)CC2)c(-c2ccco2)n1,[M+H]+,487582,487584,394.18737,14,20.0,Cn1cc(NC(=O)N2CCN(C(=O)Cc3ccccc3)CC2)c(-c2ccco2)n1,4 +pos,val,4532,POS-C030354,Cn1cc(NC(=O)NCCCN2CCOCC2)c2ccccc21,[M+H]+,471029,471031,317.1972,12,20.0,Cn1cc(NC(=O)NCCCN2CCOCC2)c2ccccc21,4 +pos,val,4533,POS-C030364,Cn1cc(Nc2nccc(N3CC4CCC(C3)N4C(=O)[C@@H]3CC3(F)F)n2)cn1,[M+H]+,220324,220326,390.18484,9,20.0,Cn1cc(Nc2nccc(N3CC4CCC(C3)N4C(=O)[C@@H]3CC3(F)F)n2)cn1,6 +pos,val,4534,POS-C030367,Cn1cc(OCc2ccc(F)cc2)c(=O)cc1C(=O)Nc1nc2ccccc2s1,[M+H]+,303564,303566,410.09692,40,20.0,Cn1cc(OCc2ccc(F)cc2)c(=O)cc1C(=O)Nc1nc2ccccc2s1,4 +pos,val,4535,POS-C030376,Cn1cc(S(=O)(=O)N2CCCCC2)cc1C(=O)Nc1ccccc1,[M+H]+,183845,183847,348.13764,44,20.0,Cn1cc(S(=O)(=O)N2CCCCC2)cc1C(=O)Nc1ccccc1,4 +pos,val,4536,POS-C030379,Cn1cc(S(=O)(=O)N2CCCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)cn1,[M+H]+,299360,299362,405.19549,11,60.0,Cn1cc(S(=O)(=O)N2CCCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)cn1,4 +pos,val,4537,POS-C030384,Cn1cc(S(=O)(=O)NC(=O)CCCC2CCCC2)c2ccccc21,[M+H]+,230893,230895,349.15804,11,20.0,Cn1cc(S(=O)(=O)NC(=O)CCCC2CCCC2)c2ccccc21,4 +pos,val,4538,POS-C030388,Cn1cc(S(=O)(=O)Nc2ccc(N3CCCCC3=O)cc2)cn1,[M+H]+,100971,100973,335.11724,11,20.0,Cn1cc(S(=O)(=O)Nc2ccc(N3CCCCC3=O)cc2)cn1,7 +pos,val,4539,POS-C030396,Cn1cc([C@@H]2CN(CCC(C)(C)C3CC3)C[C@H]2N)cn1,[M+H]+,154990,154992,277.23867,67,60.0,Cn1cc([C@@H]2CN(CCC(C)(C)C3CC3)C[C@H]2N)cn1,7 +pos,val,4540,POS-C030400,Cn1cc([C@H]2CCO[C@H]2C(=O)NOCc2ccccc2)cn1,[M+H]+,138445,138447,302.14992,57,60.0,Cn1cc([C@H]2CCO[C@H]2C(=O)NOCc2ccccc2)cn1,7 +pos,val,4541,POS-C030416,Cn1ccc(-c2noc(C(c3ccccc3)C3CC3)n2)cc1=O,[M+H]+,206812,206814,308.13935,15,45.0,Cn1ccc(-c2noc(C(c3ccccc3)C3CC3)n2)cc1=O,7 +pos,val,4542,POS-C030431,Cn1ccc(C(=O)Nc2nc3c(s2)COc2ccccc2-3)n1,[M+H]+,84311,84313,313.07537,83,20.0,Cn1ccc(C(=O)Nc2nc3c(COc4ccccc4-3)s2)n1,4 +pos,val,4543,POS-C030439,Cn1ccc(CN2CCC(c3ccc4cccnc4n3)CC2)cc1=O,[M+H]+,539510,539512,335.18664,51,20.0,Cn1ccc(CN2CCC(c3ccc4cccnc4n3)CC2)cc1=O,8 +pos,val,4544,POS-C030464,Cn1ccc2c(N3CCCC(NS(=O)(=O)C4CC4)C3)ncnc21,[M+H]+,460087,460089,336.14887,54,20.0,Cn1ccc2c(N3CCCC(NS(=O)(=O)C4CC4)C3)ncnc21,7 +pos,val,4545,POS-C030470,Cn1ccc2c(OCC(=O)Nc3ccc(C(F)(F)F)nc3)cccc21,[M+H]+,159249,159251,350.11109,16,20.0,Cn1ccc2c(OCC(=O)Nc3ccc(C(F)(F)F)nc3)cccc21,7 +pos,val,4546,POS-C030494,Cn1cccc(C(=O)NCc2cc(-c3ccoc3)cs2)c1=O,[M+H]+,121164,121166,315.07979,15,15.0,Cn1cccc(C(=O)NCc2cc(-c3ccoc3)cs2)c1=O,4 +pos,val,4547,POS-C030496,Cn1cccc1-c1cc(C(=O)O)[nH]n1,[M+H]+,446290,446292,192.07675,127,20.0,Cn1cccc1-c1n[nH]c(C(=O)O)c1,7 +pos,val,4548,POS-C030503,Cn1cccc1C(=O)N1CCC(C(=O)N2CCCCC2)CC1,[M+H]+,194203,194205,304.20195,37,30.0,Cn1cccc1C(=O)N1CCC(C(=O)N2CCCCC2)CC1,7 +pos,val,4549,POS-C030509,Cn1cccc1C(CNC(=O)c1ccc(F)cc1Cl)N1CCCC1,[M+H]+,220039,220041,350.14299,150,20.0,Cn1cccc1C(CNC(=O)c1ccc(F)cc1Cl)N1CCCC1,4 +pos,val,4550,POS-C030543,Cn1ccnc1COCC(=O)NC12CCCC1NCC2,[M+H]+,78047,78049,279.18155,55,20.0,Cn1ccnc1COCC(=O)NC12CCCC1NCC2,4 +pos,val,4551,POS-C030546,Cn1ccnc1N1CCN(C(=O)c2ccc3nsnc3c2)CC1,[M+H]+,94615,94617,329.11791,17,20.0,Cn1ccnc1N1CCN(C(=O)c2ccc3nsnc3c2)CC1,7 +pos,val,4552,POS-C030550,Cn1ccnc1S(=O)(=O)C1CCN(C(=O)NCc2cccs2)CC1,[M+H]+,106793,106795,369.10496,21,15.0,Cn1ccnc1S(=O)(=O)C1CCN(C(=O)NCc2cccs2)CC1,4 +pos,val,4553,POS-C030551,Cn1ccnc1S(=O)(=O)C1CCN(C(=O)c2ccsc2)CC1,[M+H]+,510316,510318,340.07841,23,60.0,Cn1ccnc1S(=O)(=O)C1CCN(C(=O)c2ccsc2)CC1,7 +pos,val,4554,POS-C030552,Cn1ccnc1S(=O)(=O)C1CN(C(=O)Cc2ccsc2)C1,[M+H]+,507563,507565,326.06276,44,20.0,Cn1ccnc1S(=O)(=O)C1CN(C(=O)Cc2ccsc2)C1,4 +pos,val,4555,POS-C030553,Cn1ccnc1S(=O)(=O)N1CC2CN(c3nccs3)CC2C1,[M+H]+,508102,508104,340.08964,101,20.0,Cn1ccnc1S(=O)(=O)N1CC2CN(c3nccs3)CC2C1,7 +pos,val,4556,POS-C030559,Cn1ccnc1SCC(=O)Nc1cccc2nsnc12,[M+H]+,22890,22892,306.04778,29,60.0,Cn1ccnc1SCC(=O)Nc1cccc2nsnc12,7 +pos,val,4557,POS-C030567,Cn1cnc(-c2cc3nccc(Oc4ccc(NC(=S)NC(=O)Cc5ccccc5)cc4F)c3s2)c1,[M+H]+,550858,550860,518.11152,6,30.0,Cn1cnc(-c2cc3nccc(Oc4c(F)cc(NC(=S)NC(=O)Cc5ccccc5)cc4)c3s2)c1,4 +pos,val,4558,POS-C030569,Cn1cnc(-c2cccc(NC(=O)C3CCCN(CC(F)(F)F)C3)c2)n1,[M+H]+,179043,179045,368.16927,23,20.0,Cn1cnc(-c2cc(NC(=O)C3CCCN(CC(F)(F)F)C3)ccc2)n1,7 +pos,val,4559,POS-C030572,Cn1cnc(C(=O)N2CC3CN(c4nccs4)CC3C2)c1,[M+H]+,454627,454629,304.12266,23,45.0,Cn1cnc(C(=O)N2CC3CN(c4nccs4)CC3C2)c1,7 +pos,val,4560,POS-C030582,Cn1cnc(CNC(=O)CC(c2ccc(Cl)cc2)n2cccc2)n1,[M+H]+,170390,170392,344.12726,17,15.0,Cn1cnc(CNC(=O)CC(c2ccc(Cl)cc2)n2cccc2)n1,4 +pos,val,4561,POS-C030588,Cn1cnc(N2CCC(COc3cnccn3)CC2)cc1=O,[M+H]+,103922,103924,302.16115,109,20.0,Cn1cnc(N2CCC(COc3cnccn3)CC2)cc1=O,4 +pos,val,4562,POS-C030593,Cn1cnc(S(=O)(=O)N2CCC(C(=O)N3CCN(c4ccc(F)cc4)CC3)CC2)c1,[M+H]+,296398,296400,436.18131,25,20.0,Cn1cnc(S(=O)(=O)N2CCC(C(=O)N3CCN(c4ccc(F)cc4)CC3)CC2)c1,7 +pos,val,4563,POS-C030596,Cn1cnc(S(=O)(=O)N2CCCC(Oc3ccncc3)C2)c1,[M+H]+,72413,72415,323.11724,27,15.0,Cn1cnc(S(=O)(=O)N2CCCC(Oc3ccncc3)C2)c1,4 +pos,val,4564,POS-C030597,Cn1cnc(S(=O)(=O)N2CCCN(C(=O)C3CCCC3)CC2)c1,[M+H]+,113943,113945,341.16419,35,60.0,Cn1cnc(S(=O)(=O)N2CCCN(C(=O)C3CCCC3)CC2)c1,4 +pos,val,4565,POS-C030606,Cn1cnc(S(=O)(=O)NCc2nn(C3CCCC3)c3c2CCCC3)c1,[M+H]+,471250,471252,364.18017,6,30.0,Cn1cnc(S(=O)(=O)NCc2nn(C3CCCC3)c3c2CCCC3)c1,7 +pos,val,4566,POS-C030610,Cn1cnc2c(C(=O)N3CCOCC4(CCOCC4)C3)ccnc21,[M+H]+,188443,188445,331.17647,13,20.0,Cn1cnc2c(C(=O)N3CCOCC4(CCOCC4)C3)ccnc21,7 +pos,val,4567,POS-C030624,Cn1cnc2c(N3CCN(c4cc(C(F)(F)F)nc(C5CC5)n4)CC3)ncnc21,[M+H]+,473556,473558,405.17575,150,20.0,Cn1cnc2c(N3CCN(c4cc(C(F)(F)F)nc(C5CC5)n4)CC3)ncnc21,4 +pos,val,4568,POS-C030628,Cn1cnc2c(N3CCN(c4nc(C5CC5)ns4)CC3)ncnc21,[M+H]+,101607,101609,343.14479,150,20.0,Cn1cnc2c(N3CCN(c4nc(C5CC5)ns4)CC3)ncnc21,4 +pos,val,4569,POS-C030629,Cn1cnc2c(N3CCN(c4ncnc5cc[nH]c45)CC3)ncnc21,[M+H]+,132438,132440,336.16797,16,20.0,Cn1cnc2c(N3CCN(c4ncnc5cc[nH]c45)CC3)ncnc21,7 +pos,val,4570,POS-C030633,Cn1cnc2c(NCC(c3ccsc3)c3ccco3)ncnc21,[M+H]+,462037,462039,326.10701,25,30.0,Cn1cnc2c(NCC(c3ccsc3)c3ccco3)ncnc21,7 +pos,val,4571,POS-C030634,Cn1cnc2c(NCC3(O)CCOc4ccccc43)ncnc21,[M+H]+,131854,131856,312.1455,53,60.0,Cn1cnc2c(NCC3(O)CCOc4ccccc43)ncnc21,4 +pos,val,4572,POS-C030635,Cn1cnc2c(NCC3(c4ccsc4)CCCC3)ncnc21,[M+H]+,140520,140522,314.14339,68,20.0,Cn1cnc2c(NCC3(c4ccsc4)CCCC3)ncnc21,7 +pos,val,4573,POS-C030638,Cn1cnc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1=O,[M+H]+,448128,448130,283.1037,9,20.0,Cn1cnc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1=O,4 +pos,val,4574,POS-C030639,Cn1cnc2c1CCNC21CCOCC1,[M+H]+,17903,17905,208.14444,135,20.0,Cn1cnc2c1CCNC21CCOCC1,7 +pos,val,4575,POS-C030641,Cn1cnc2c1c(=O)n(CC(=O)N1CCCCC1Cc1ccccc1)c(=O)n2C,[M+H]+,320616,320618,396.20302,16,20.0,Cn1cnc2c1c(=O)n(CC(=O)N1CCCCC1Cc1ccccc1)c(=O)n2C,4 +pos,val,4576,POS-C030649,Cn1cnc2cc(C(=O)O)cnc21,[M+H]+,438044,438046,178.0611,22,20.0,Cn1cnc2c1ncc(C(=O)O)c2,7 +pos,val,4577,POS-C030651,Cn1cnc2cc(CNC(=O)c3ccc4cc[nH]c4c3)ccc21,[M+H]+,528063,528065,305.13969,41,20.0,Cn1cnc2cc(CNC(=O)c3ccc4cc[nH]c4c3)ccc21,7 +pos,val,4578,POS-C030654,Cn1cnc2cccc(C(=O)O)c21,[M+H]+,445490,445492,177.06585,31,60.0,Cn1cnc2cccc(C(=O)O)c21,6 +pos,val,4579,POS-C030662,Cn1cncc1-c1cc(F)ccc1C(=O)O,[M+H]+,505080,505082,221.07208,34,20.0,Cn1cncc1-c1c(C(=O)O)ccc(F)c1,6 +pos,val,4580,POS-C030667,Cn1cncc1C1CCN(C(=O)c2ccc(-n3cccc3)cc2)CC1,[M+H]+,539451,539453,335.18664,59,60.0,Cn1cncc1C1CCN(C(=O)c2ccc(-n3cccc3)cc2)CC1,7 +pos,val,4581,POS-C030672,Cn1cncc1CN(CCN(CC1CCCCC1)S(=O)(=O)c1ccccn1)c1ccc(C#N)cc1F,[M+H]+,387849,387851,511.2286,23,30.0,Cn1cncc1CN(CCN(CC1CCCCC1)S(=O)(=O)c1ccccn1)c1c(F)cc(C#N)cc1,15 +pos,val,4582,POS-C030680,Cn1cncc1[C@@H]1CN(CC(=O)N2CCCCCC2)C[C@H]1N,[M+H]+,154635,154637,306.22884,24,30.0,Cn1cncc1[C@@H]1CN(CC(=O)N2CCCCCC2)C[C@H]1N,4 +pos,val,4583,POS-C030690,Cn1cnnc1-c1ccc(NS(=O)(=O)c2ccc(N3CCCC3=O)cc2)cc1,[M+H]+,250380,250382,398.12814,18,60.0,Cn1cnnc1-c1ccc(NS(=O)(=O)c2ccc(N3CCCC3=O)cc2)cc1,7 +pos,val,4584,POS-C030691,Cn1cnnc1-c1cccc(NC(=O)C2CC3CCCCC3N2C(=O)c2ccccc2)c1,[M+H]+,378356,378358,430.22375,17,20.0,Cn1cnnc1-c1cc(NC(=O)C2CC3CCCCC3N2C(=O)c2ccccc2)ccc1,7 +pos,val,4585,POS-C030701,Cn1cnnc1S(=O)(=O)C1CN(C(=O)Cc2ccc(F)cc2)C1,[M+H]+,509779,509781,339.09217,43,60.0,Cn1cnnc1S(=O)(=O)C1CN(C(=O)Cc2ccc(F)cc2)C1,4 +pos,val,4586,POS-C030703,Cn1cnnc1SCC(=O)n1c2c(c3ccccc31)CCCC2,[M+H]+,172878,172880,327.12741,14,15.0,Cn1cnnc1SCC(=O)n1c2c(c3ccccc31)CCCC2,12 +pos,val,4587,POS-C030708,Cn1nc(-c2ccc(F)cc2)cc1C(=O)NCC(O)c1ccc(-c2cccs2)s1,[M+H]+,305235,305237,428.08972,57,60.0,Cn1nc(-c2ccc(F)cc2)cc1C(=O)NCC(O)c1ccc(-c2cccs2)s1,7 +pos,val,4588,POS-C030710,Cn1nc(-c2ccc(F)cc2)cc1C(=O)NCCc1ccoc1,[M+H]+,164162,164164,314.12993,12,15.0,Cn1nc(-c2ccc(F)cc2)cc1C(=O)NCCc1ccoc1,7 +pos,val,4589,POS-C030714,Cn1nc(-c2ccc(NC(=O)Cc3ccc(Br)cc3)cc2)ccc1=O,[M+H]+,240784,240786,398.04987,55,20.0,Cn1nc(-c2ccc(NC(=O)Cc3ccc(Br)cc3)cc2)ccc1=O,5 +pos,val,4590,POS-C030719,Cn1nc(-c2ccccc2)c2c(NC(=O)c3cncc(O)c3)[nH]nc21,[M+H]+,160364,160366,335.1251,150,20.0,Cn1nc(-c2ccccc2)c2c(NC(=O)c3cc(O)cnc3)[nH]nc21,4 +pos,val,4591,POS-C030723,Cn1nc(-c2ccccc2)cc1C(=O)N1CCCC(Cc2nc(-c3ccsc3)no2)C1,[M+H]+,492146,492148,434.16452,7,20.0,Cn1nc(-c2ccccc2)cc1C(=O)N1CCCC(Cc2nc(-c3ccsc3)no2)C1,7 +pos,val,4592,POS-C030725,Cn1nc(-c2ccccc2)cc1C(=O)O,[M+H]+,503639,503641,203.0815,43,45.0,Cn1nc(-c2ccccc2)cc1C(=O)O,7 +pos,val,4593,POS-C030735,Cn1nc(-c2cccnc2)cc1CNC(=O)CN1C(=O)CCC1=O,[M+H]+,132045,132047,328.14042,144,20.0,Cn1nc(-c2cccnc2)cc1CNC(=O)CN1C(=O)CCC1=O,7 +pos,val,4594,POS-C030739,Cn1nc(-c2ccco2)cc1NC(=O)N1CCOC2(CCCOC2)C1,[M+H]+,525972,525974,347.17138,20,60.0,Cn1nc(-c2ccco2)cc1NC(=O)N1CCOC2(CCCOC2)C1,7 +pos,val,4595,POS-C030754,Cn1nc(C(=O)N(Cc2ccccc2)Cc2ccc(C(=O)O)cc2)c2c1-c1cc(Cl)ccc1OC2,[M+H]+,390817,390819,488.13716,8,15.0,Cn1nc(C(=O)N(Cc2ccccc2)Cc2ccc(C(=O)O)cc2)c2c1-c1c(ccc(Cl)c1)OC2,6 +pos,val,4596,POS-C030759,Cn1nc(C(=O)N2CCC(C(=O)O)C2)c2ccccc21,[M+H]+,454186,454188,274.11862,32,60.0,Cn1nc(C(=O)N2CCC(C(=O)O)C2)c2ccccc21,4 +pos,val,4597,POS-C030766,Cn1nc(C(=O)N2CCN(C(=O)c3ccco3)CC2)ccc1=O,[M+H]+,457761,457763,317.12443,14,60.0,Cn1nc(C(=O)N2CCN(C(=O)c3ccco3)CC2)ccc1=O,7 +pos,val,4598,POS-C030774,Cn1nc(C(=O)NCC2(N3CCOCC3)CCCCC2)cc1OC(F)F,[M+H]+,526667,526669,373.20457,8,30.0,Cn1nc(C(=O)NCC2(N3CCOCC3)CCCCC2)cc1OC(F)F,7 +pos,val,4599,POS-C030777,Cn1nc(C(=O)Nc2nc3ccccc3nc2N2CCCC2)cc1C1CC1,[M+H]+,288054,288056,363.19279,12,30.0,Cn1nc(C(=O)Nc2nc3ccccc3nc2N2CCCC2)cc1C1CC1,7 +pos,val,4600,POS-C030784,Cn1nc(C(=O)O)cc1C1CCCO1,[M+H]+,441314,441316,197.09207,37,60.0,Cn1nc(C(=O)O)cc1C1CCCO1,7 +pos,val,4601,POS-C030794,Cn1nc(C(F)(F)F)cc1CNC1CCNC12CCC2,[M+H]+,49936,49938,289.16346,56,20.0,Cn1nc(C(F)(F)F)cc1CNC1CCNC12CCC2,7 +pos,val,4602,POS-C030808,Cn1nc(C2CCN(CC(=O)NCc3ccc4c(c3)OCO4)CC2)n(C2CC2)c1=O,[M+H]+,323445,323447,414.21358,4,60.0,Cn1nc(C2CCN(CC(=O)NCc3ccc4c(c3)OCO4)CC2)n(C2CC2)c1=O,7 +pos,val,4603,POS-C030810,Cn1nc(C2CCN(Cc3cccc(C(F)(F)F)c3)CC2)n(-c2ccccc2)c1=O,[M+H]+,335623,335625,417.18967,13,60.0,Cn1nc(C2CCN(Cc3cccc(C(F)(F)F)c3)CC2)n(-c2ccccc2)c1=O,7 +pos,val,4604,POS-C030817,Cn1nc(CN(C(=O)Cc2cccs2)C2CCCC2)c2c1CCC2,[M+H]+,267426,267428,344.17911,11,30.0,Cn1nc(CN(C(=O)Cc2cccs2)C2CCCC2)c2c1CCC2,7 +pos,val,4605,POS-C030822,Cn1nc(CN(Cc2ccco2)C(=O)CSc2ccc(F)cc2)c2c1CCC2,[M+H]+,312703,312705,400.14895,16,30.0,Cn1nc(CN(Cc2ccco2)C(=O)CSc2ccc(F)cc2)c2c1CCC2,7 +pos,val,4606,POS-C030824,Cn1nc(CNC(=O)C(C)(C)Oc2ccc(Cl)cc2)cc1-c1ccco1,[M+H]+,479367,479369,374.1266,124,20.0,Cn1nc(CNC(=O)C(C)(C)Oc2ccc(Cl)cc2)cc1-c1ccco1,7 +pos,val,4607,POS-C030826,Cn1nc(CNC(=O)C2(c3cccs3)CCCC2)cc1C1CC1,[M+H]+,228840,228842,330.16346,11,60.0,Cn1nc(CNC(=O)C2(c3cccs3)CCCC2)cc1C1CC1,7 +pos,val,4608,POS-C030849,Cn1nc([C@@H]2C[C@H]2C(=O)O)c2ccccc21,[M+H]+,24194,24196,217.09715,37,30.0,Cn1nc([C@@H]2C[C@H]2C(=O)O)c2ccccc21,8 +pos,val,4609,POS-C030850,Cn1nc2c(c1-c1nnc3sc(-c4ccccc4F)nn13)CCCC2,[M+H]+,162094,162096,355.11357,150,20.0,Cn1nc2CCCCc2c1-c1nnc2sc(-c3ccccc3F)nn12,4 +pos,val,4610,POS-C030863,Cn1nc2c(c1CNC(=O)c1noc3c1CCCC3)CCC2,[M+H]+,519622,519624,301.1659,91,20.0,Cn1nc2c(c1CNC(=O)c1noc3c1CCCC3)CCC2,7 +pos,val,4611,POS-C030871,Cn1nc2c(cc1=O)CC(NC(=O)CCc1cccc(Cl)c1)CC2,[M+H]+,216150,216152,346.13168,16,30.0,Cn1nc2c(cc1=O)CC(NC(=O)CCc1cccc(Cl)c1)CC2,7 +pos,val,4612,POS-C030883,Cn1ncc(C(=O)N2CCCC(c3ccnc(N)n3)C2)c1C1CC1,[M+H]+,188942,188944,327.19279,146,20.0,Cn1ncc(C(=O)N2CCCC(c3nc(N)ncc3)C2)c1C1CC1,7 +pos,val,4613,POS-C030888,Cn1ncc(C(=O)O)c1-c1ccccc1,[M+H]+,503741,503743,203.0815,27,20.0,Cn1ncc(C(=O)O)c1-c1ccccc1,8 +pos,val,4614,POS-C030909,Cn1ncc(I)c1C(=O)Nc1nccs1,[M+H]+,437947,437949,334.94581,79,20.0,Cn1ncc(I)c1C(=O)Nc1nccs1,7 +pos,val,4615,POS-C030911,Cn1ncc(NC(=O)COc2ccc(F)cc2)c(N2CCOCC2)c1=O,[M+H]+,175053,175055,363.14631,58,20.0,Cn1ncc(NC(=O)COc2ccc(F)cc2)c(N2CCOCC2)c1=O,4 +pos,val,4616,POS-C030916,Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CC[C@@H](N)[C@H](F)CC1,[M+H]+,286435,286437,466.16314,15,20.0,Cn1ncc(NC(=O)c2c(N)sc(-c3c(F)cccc3F)n2)c1N1CC[C@@H](N)[C@H](F)CC1,7 +pos,val,4617,POS-C030926,Cn1ncc2c(N3CC(C)(C)OC4(CCOC4)C3)ncnc21,[M+H]+,109081,109083,304.1768,150,60.0,Cn1ncc2c(N3CC(C)(C)OC4(CCOC4)C3)ncnc21,6 +pos,val,4618,POS-C030931,Cn1ncc2c(N3CCC(NS(=O)(=O)C4CC4)CC3)ncnc21,[M+H]+,76206,76208,337.14412,16,45.0,Cn1ncc2c(N3CCC(NS(=O)(=O)C4CC4)CC3)ncnc21,7 +pos,val,4619,POS-C030943,Cn1ncc2c(NCc3cc(-c4ccoc4)cs3)ncnc21,[M+H]+,86336,86338,312.09136,13,20.0,Cn1ncc2c(NCc3cc(-c4ccoc4)cs3)ncnc21,7 +pos,val,4620,POS-C030945,Cn1ncc2c(NCc3ccccc3)nc(N3CCN(CCO)CC3)nc21,[M+H]+,267862,267864,368.21933,97,20.0,Cn1ncc2c(NCc3ccccc3)nc(N3CCN(CCO)CC3)nc21,7 +pos,val,4621,POS-C030949,Cn1ncc2c(Nc3ccccc3)nc(N3CCN(CCO)CC3)nc21,[M+H]+,475950,475952,354.20368,65,45.0,Cn1ncc2c(Nc3ccccc3)nc(N3CCN(CCO)CC3)nc21,7 +pos,val,4622,POS-C030953,Cn1ncc2c1-c1c(Oc3ccc(OCc4ccc5ccccc5n4)cc3)sc(C(N)=O)c1CC2,[M+H]+,390875,390877,483.14854,15,20.0,Cn1ncc2c1-c1c(Oc3ccc(OCc4nc5ccccc5cc4)cc3)sc(C(N)=O)c1CC2,7 +pos,val,4623,POS-C030956,Cn1ncc2c1CCCN(C(=O)NCc1ccc(F)cc1)C2,[M+H]+,137450,137452,303.16156,150,20.0,Cn1ncc2c1CCCN(C(=O)NCc1ccc(F)cc1)C2,7 +pos,val,4624,POS-C030957,Cn1ncc2c1CCCN(C(=O)c1ccc(Cl)cc1O)C2,[M+H]+,92049,92051,306.10038,13,20.0,Cn1ncc2c1CCCN(C(=O)c1c(O)cc(Cl)cc1)C2,4 +pos,val,4625,POS-C030965,Cn1ncc2ccc(F)c(C(=O)O)c21,[M+H]+,502590,502592,195.05643,51,60.0,Cn1ncc2c1c(C(=O)O)c(F)cc2,7 +pos,val,4626,POS-C030966,Cn1ncc2nc(C(F)F)c(C(=O)O)cc21,[M+H]+,444538,444540,228.05791,150,20.0,Cn1ncc2c1cc(C(=O)O)c(C(F)F)n2,7 +pos,val,4627,POS-C030970,Cn1nccc1-c1ccc(CCNC(=O)N2CCNC2=O)cc1,[M+H]+,140097,140099,314.16115,5,20.0,Cn1nccc1-c1ccc(CCNC(=O)N2CCNC2=O)cc1,7 +pos,val,4628,POS-C030978,Cn1nccc1-c1ccc(CNC(=O)COCc2ccccc2)o1,[M+H]+,213853,213855,326.14992,93,20.0,Cn1nccc1-c1ccc(CNC(=O)COCc2ccccc2)o1,4 +pos,val,4629,POS-C030980,Cn1nccc1-c1ccc(CNC(=O)Cc2c(F)cccc2Cl)o1,[M+H]+,161059,161061,348.09096,9,20.0,Cn1nccc1-c1ccc(CNC(=O)Cc2c(F)cccc2Cl)o1,4 +pos,val,4630,POS-C030981,Cn1nccc1-c1ccc(CNC(=O)Cn2ccc3ccccc32)cn1,[M+H]+,280603,280605,346.16624,23,45.0,Cn1nccc1-c1ccc(CNC(=O)Cn2ccc3ccccc32)cn1,7 +pos,val,4631,POS-C030983,Cn1nccc1-c1ccc(CNC(=O)NCc2cccs2)o1,[M+H]+,94206,94208,317.10667,16,20.0,Cn1nccc1-c1ccc(CNC(=O)NCc2cccs2)o1,7 +pos,val,4632,POS-C030984,Cn1nccc1-c1ccc(CNC(=O)c2ccc(Cl)s2)o1,[M+H]+,57340,57342,322.04115,64,20.0,Cn1nccc1-c1ccc(CNC(=O)c2ccc(Cl)s2)o1,12 +pos,val,4633,POS-C030986,Cn1nccc1-c1ccc(CNC(=O)c2ccccc2C(F)(F)F)o1,[M+H]+,159275,159277,350.11109,9,20.0,Cn1nccc1-c1ccc(CNC(=O)c2ccccc2C(F)(F)F)o1,7 +pos,val,4634,POS-C030987,Cn1nccc1-c1ccc(CNS(=O)(=O)CCC(F)(F)F)o1,[M+H]+,26434,26436,338.07807,9,20.0,Cn1nccc1-c1ccc(CNS(=O)(=O)CCC(F)(F)F)o1,7 +pos,val,4635,POS-C031009,Cn1nccc1C(=O)Nc1ccc(-c2nc3ccccc3s2)cc1,[M+H]+,200899,200901,335.09611,22,20.0,Cn1nccc1C(=O)Nc1ccc(-c2nc3ccccc3s2)cc1,7 +pos,val,4636,POS-C031029,Cn1nccc1CNC(=O)C1CCCCN1C(=O)c1ccco1,[M+H]+,143608,143610,317.16082,72,20.0,Cn1nccc1CNC(=O)C1CCCCN1C(=O)c1ccco1,4 +pos,val,4637,POS-C031032,Cn1nccc1NC(=O)NC(C)(CO)C1CCCCC1,[M+H]+,79320,79322,281.1972,47,20.0,Cn1nccc1NC(=O)NC(C)(CO)C1CCCCC1,7 +pos,val,4638,POS-C031034,Cn1nccc1Nc1nccc(-c2ccn([C@H](CO)c3ccc(Cl)c(F)c3)c(=O)c2)n1,[M+H]+,304860,304862,441.12366,150,20.0,Cn1nccc1Nc1nccc(-c2cc(=O)n([C@H](CO)c3cc(F)c(Cl)cc3)cc2)n1,12 +pos,val,4639,POS-C031053,Cn1nnc(-c2ccc(-c3ccc(N4C[C@H](CO)OC4=O)cc3F)cn2)n1,[M+H]+,162087,162089,371.12624,109,20.0,Cn1nnc(-c2ncc(-c3c(F)cc(N4C[C@H](CO)OC4=O)cc3)cc2)n1,12 +pos,val,4640,POS-C031060,Cn1nnc(NC(=S)NC(=O)c2cccc3ccccc23)n1,[M+H]+,58361,58363,313.08661,14,60.0,Cn1nnc(NC(=S)NC(=O)c2cccc3ccccc23)n1,4 +pos,val,4641,POS-C031061,Cn1nnc2c(=O)n(CC(=O)c3ccc(Cl)cc3)cnc21,[M+H]+,35925,35927,304.05958,82,20.0,Cn1nnc2c(=O)n(CC(=O)c3ccc(Cl)cc3)cnc21,4 +pos,val,4642,POS-C031068,Cn1nnc2c(N3CCN(C(=O)c4cccs4)CC3)ncnc21,[M+H]+,64724,64726,330.11316,11,60.0,Cn1nnc2c(N3CCN(C(=O)c4cccs4)CC3)ncnc21,7 +pos,val,4643,POS-C031074,Cn1nnc2c1CC(C(=O)O)CC2,[M+H]+,435347,435349,182.0924,30,20.0,Cn1nnc2c1CC(C(=O)O)CC2,6 +pos,val,4644,POS-C031083,Cn1nnc2ccc(C(=O)O)cc21,[M+H]+,438117,438119,178.0611,66,45.0,Cn1nnc2c1cc(C(=O)O)cc2,4 +pos,val,4645,POS-C031099,Cn1nnnc1-c1cccc(NC(=O)CNC(=O)CN)c1,[M+H]+,28076,28078,290.136,150,20.0,Cn1nnnc1-c1cc(NC(=O)CNC(=O)CN)ccc1,4 +pos,val,4646,POS-C031106,Cn1nnnc1SCC(=O)Nc1nc(-c2cccs2)cs1,[M+H]+,10929,10931,339.0151,28,20.0,Cn1nnnc1SCC(=O)Nc1nc(-c2cccs2)cs1,7 +pos,val,4647,POS-C031115,Cn1nnnc1SCCNCc1ccc(-c2ccccc2F)o1,[M+H]+,93128,93130,334.11323,20,20.0,Cn1nnnc1SCCNCc1ccc(-c2ccccc2F)o1,4 +pos,val,4648,POS-C031127,FC(F)(F)C1CCN(c2nc3ccc(Cl)cc3o2)CC1,[M+H]+,37821,37823,305.0663,66,60.0,FC(F)(F)C1CCN(c2nc3ccc(Cl)cc3o2)CC1,6 +pos,val,4649,POS-C031128,FC(F)(F)C1CCN(c2ncc(Br)cn2)CC1,[M+H]+,1065,1067,310.01612,30,60.0,FC(F)(F)C1CCN(c2ncc(Br)cn2)CC1,4 +pos,val,4650,POS-C031132,FC(F)(F)COc1cnnc(Cl)c1,[M+H]+,429417,429419,213.0037,12,45.0,FC(F)(F)COc1cc(Cl)nnc1,6 +pos,val,4651,POS-C031136,FC(F)(F)Cn1ccc(Cc2nc(-c3ncn[nH]3)no2)n1,[M+H]+,7853,7855,300.08152,18,20.0,FC(F)(F)Cn1ccc(Cc2nc(-c3ncn[nH]3)no2)n1,12 +pos,val,4652,POS-C031137,FC(F)(F)Oc1ccc(-c2ccc3nnc(C(F)(F)F)n3c2)cc1,[M+H]+,80135,80137,348.05661,150,20.0,FC(F)(F)Oc1ccc(-c2cn3c(C(F)(F)F)nnc3cc2)cc1,6 +pos,val,4653,POS-C031142,FC(F)(F)Oc1ccc(OC2CCNCC2)cc1,[M+H]+,26512,26514,262.10494,13,30.0,FC(F)(F)Oc1ccc(OC2CCNCC2)cc1,7 +pos,val,4654,POS-C031155,FC(F)(F)c1cc(N2CCN(Cc3cn4ccccc4n3)CC2)ncn1,[M+H]+,166675,166677,363.15395,12,20.0,FC(F)(F)c1cc(N2CCN(Cc3cn4ccccc4n3)CC2)ncn1,7 +pos,val,4655,POS-C031167,FC(F)(F)c1ccc(C2=N[C@@H](Cc3ccccc3)CO2)nc1,[M+H]+,118985,118987,307.10527,19,60.0,FC(F)(F)c1ccc(C2=N[C@@H](Cc3ccccc3)CO2)nc1,7 +pos,val,4656,POS-C031175,FC(F)(F)c1ccc(N2CCN(Cc3nnco3)CC2)nc1,[M+H]+,41575,41577,314.12232,150,20.0,FC(F)(F)c1ccc(N2CCN(Cc3nnco3)CC2)nc1,7 +pos,val,4657,POS-C031194,FC(F)(F)c1cccc(OC2CN(CCn3ccnn3)C2)n1,[M+H]+,41606,41608,314.12232,38,30.0,FC(F)(F)c1cccc(OC2CN(CCn3ccnn3)C2)n1,8 +pos,val,4658,POS-C031205,FC(F)(F)c1cccnc1NC1CCN(C2CCOCC2)C1,[M+H]+,105495,105497,316.16312,8,20.0,FC(F)(F)c1cccnc1NC1CCN(C2CCOCC2)C1,7 +pos,val,4659,POS-C031214,FC(F)(F)c1ccnc(NCc2cccnc2)c1,[M+H]+,21752,21754,254.08996,11,15.0,FC(F)(F)c1ccnc(NCc2cccnc2)c1,15 +pos,val,4660,POS-C031217,FC(F)(F)c1ccnc(OC2CCN(Cc3ccccn3)CC2)n1,[M+H]+,130407,130409,339.14272,46,60.0,FC(F)(F)c1ccnc(OC2CCN(Cc3ccccn3)CC2)n1,7 +pos,val,4661,POS-C031219,FC(F)(F)c1nc(CNc2ncnc3nc[nH]c23)c2n1CCCC2,[M+H]+,61154,61156,338.13355,42,60.0,FC(F)(F)c1nc(CNc2c3[nH]cnc3ncn2)c2CCCCn12,7 +pos,val,4662,POS-C031221,FC(F)(F)c1nc(N2CCN(Cc3ccccc3)CC2)nc2c1CCCCC2,[M+H]+,487919,487921,391.21041,28,20.0,FC(F)(F)c1nc(N2CCN(Cc3ccccc3)CC2)nc2c1CCCCC2,4 +pos,val,4663,POS-C031233,FC(F)(F)c1nnc2ccc(N3CC(Cn4ccnc4)C3)nn12,[M+H]+,38195,38197,324.1179,12,30.0,FC(F)(F)c1nnc2ccc(N3CC(Cn4ccnc4)C3)nn12,7 +pos,val,4664,POS-C031239,FC(F)(F)c1nnc2sc(Cc3ccccc3Cl)nn12,[M+H]+,19434,19436,319.00266,21,20.0,FC(F)(F)c1nnc2sc(Cc3ccccc3Cl)nn12,4 +pos,val,4665,POS-C031244,FC(F)Oc1ccc(CN2CC(Oc3ccncc3)C2)cc1,[M+H]+,126046,126048,307.12526,10,15.0,FC(F)Oc1ccc(CN2CC(Oc3ccncc3)C2)cc1,7 +pos,val,4666,POS-C031255,FC1(F)CN(Cc2ccccc2)Cc2c(Cl)nc(Cl)nc21,[M+H]+,56005,56007,330.03708,7,20.0,FC1(F)CN(Cc2ccccc2)Cc2c1nc(Cl)nc2Cl,4 +pos,val,4667,POS-C031258,FCCCNCc1cn(-c2ccccc2Br)nn1,[M+H]+,26093,26095,313.04586,50,20.0,FCCCNCc1cn(-c2ccccc2Br)nn1,4 +pos,val,4668,POS-C031265,Fc1cc(-c2cccc3ncc(-c4cnn(C5CCNCC5)c4)nc23)cc(F)c1CN1CCOCC1,[M+H]+,392191,392193,491.23654,6,60.0,Fc1cc(-c2c3nc(-c4cn(C5CCNCC5)nc4)cnc3ccc2)cc(F)c1CN1CCOCC1,4 +pos,val,4669,POS-C031276,Fc1ccc(-c2c3cccc(C(F)(F)F)c3nn2Cc2ccc(F)cc2Cl)cc1,[M+H]+,302460,302462,423.06819,8,15.0,Fc1ccc(-c2c3cccc(C(F)(F)F)c3nn2Cc2c(Cl)cc(F)cc2)cc1,6 +pos,val,4670,POS-C031278,Fc1ccc(-c2ccc3c(c2)[nH]c2ccncc23)cn1,[M+H]+,115984,115986,264.09315,106,20.0,Fc1ncc(-c2cc3c(cc2)c2c(ccnc2)[nH]3)cc1,12 +pos,val,4671,POS-C031311,Fc1ccc(CNc2ncnc3ccc(F)cc23)cc1,[M+H]+,82492,82494,272.09938,23,45.0,Fc1ccc(CNc2c3cc(F)ccc3ncn2)cc1,7 +pos,val,4672,POS-C031317,Fc1ccc(COc2ccccc2CNCc2ccco2)cc1,[M+H]+,245865,245867,312.13943,21,15.0,Fc1ccc(COc2ccccc2CNCc2ccco2)cc1,7 +pos,val,4673,POS-C031319,Fc1ccc(Cc2nc3n(n2)N=C(c2ccccc2)CS3)cc1,[M+H]+,157933,157935,325.09177,18,20.0,Fc1ccc(Cc2nc3n(n2)N=C(c2ccccc2)CS3)cc1,7 +pos,val,4674,POS-C031324,Fc1ccc(Cn2nnc3c(N4CCOCC4)ncnc32)cc1,[M+H]+,90265,90267,315.13641,13,20.0,Fc1ccc(Cn2nnc3c(N4CCOCC4)ncnc32)cc1,7 +pos,val,4675,POS-C031334,Fc1ccc(NC(=S)NCCCn2ccnc2)c(F)c1,[M+H]+,41496,41498,297.098,16,20.0,Fc1cc(F)c(NC(=S)NCCCn2ccnc2)cc1,7 +pos,val,4676,POS-C031345,Fc1ccc(OCC2CCN(Cc3ccnc4ccccc34)C2)nc1,[M+H]+,281866,281868,338.16632,58,30.0,Fc1ccc(OCC2CCN(Cc3ccnc4ccccc34)C2)nc1,7 +pos,val,4677,POS-C031349,Fc1ccc(OCC2CCN(c3ncnc4nc[nH]c34)C2)nc1,[M+H]+,90251,90253,315.13641,23,20.0,Fc1ccc(OCC2CCN(c3ncnc4nc[nH]c34)C2)nc1,7 +pos,val,4678,POS-C031354,Fc1ccc(OCc2nc3ccccc3n2Cc2ccccc2)cc1,[M+H]+,485650,485652,333.13977,14,20.0,Fc1ccc(OCc2nc3ccccc3n2Cc2ccccc2)cc1,7 +pos,val,4679,POS-C031355,Fc1ccc(OCc2nnc3sc(-c4cccnc4)nn23)cc1,[M+H]+,81186,81188,328.06628,15,60.0,Fc1ccc(OCc2nnc3sc(-c4cccnc4)nn23)cc1,4 +pos,val,4680,POS-C031356,Fc1ccc(OCc2nnc3sc(Cc4ccc5c(c4)OCCO5)nn23)cc1,[M+H]+,240126,240128,399.09217,27,30.0,Fc1ccc(OCc2nnc3sc(Cc4cc5c(cc4)OCCO5)nn23)cc1,4 +pos,val,4681,POS-C031361,Fc1ccc2[nH]cc(-c3nnnn3-c3ccc(Cl)cc3)c2c1,[M+H]+,115567,115569,314.06033,21,30.0,Fc1ccc2[nH]cc(-c3nnnn3-c3ccc(Cl)cc3)c2c1,4 +pos,val,4682,POS-C031364,Fc1ccc2c(c1)Sc1ccc(Cl)cc1CC2N1CCN(CCC2OCCCO2)CC1,[M+H]+,368486,368488,463.16168,23,30.0,Fc1cc2c(cc1)C(N1CCN(CCC3OCCCO3)CC1)Cc1c(ccc(Cl)c1)S2,7 +pos,val,4683,POS-C031365,Fc1ccc2nc(N3CCN(c4cnsn4)CC3)sc2c1,[M+H]+,38351,38353,322.05909,33,60.0,Fc1ccc2nc(N3CCN(c4cnsn4)CC3)sc2c1,4 +pos,val,4684,POS-C031366,Fc1ccc2ncnc(N3CC(N4CC5CCCC5C4)C3)c2c1,[M+H]+,530281,530283,313.1823,19,20.0,Fc1ccc2ncnc(N3CC(N4CC5CCCC5C4)C3)c2c1,4 +pos,val,4685,POS-C031372,Fc1cccc(-n2cnc3c(NCc4nc5c(F)c(F)ccc5[nH]4)nc(N4CCOCC4)nc32)c1,[M+H]+,348479,348481,481.17067,29,60.0,Fc1cccc(-n2cnc3c(NCc4nc5c(ccc(F)c5F)[nH]4)nc(N4CCOCC4)nc32)c1,7 +pos,val,4686,POS-C031376,Fc1cccc(Cl)c1CSc1nnc(-c2ccccc2)o1,[M+H]+,455798,455800,321.02592,23,20.0,Fc1cccc(Cl)c1CSc1nnc(-c2ccccc2)o1,7 +pos,val,4687,POS-C031390,Fc1ccccc1-c1nn2c(-c3ccccc3Br)nnc2s1,[M+H]+,515453,515455,374.97098,35,45.0,Fc1ccccc1-c1nn2c(-c3ccccc3Br)nnc2s1,4 +pos,val,4688,POS-C031398,Fc1ccccc1COc1ccc(Br)cc1CNCCCN1CCOCC1,[M+H]+,321217,321219,437.12344,27,60.0,Fc1ccccc1COc1ccc(Br)cc1CNCCCN1CCOCC1,7 +pos,val,4689,POS-C031401,Fc1ccccc1COc1cccc(CNCc2ccco2)c1,[M+H]+,245854,245856,312.13943,17,20.0,Fc1ccccc1COc1cccc(CNCc2ccco2)c1,7 +pos,val,4690,POS-C031403,Fc1ccccc1COc1ccccc1CNCc1cccnc1,[M+H]+,279758,279760,323.15542,10,20.0,Fc1ccccc1COc1ccccc1CNCc1cccnc1,7 +pos,val,4691,POS-C031413,Fc1cccnc1OC1CCN(Cc2cnn(CC(F)F)c2)CC1,[M+H]+,137359,137361,341.15837,28,20.0,Fc1c(OC2CCN(Cc3cn(CC(F)F)nc3)CC2)nccc1,7 +pos,val,4692,POS-C031422,Fc1cnc(NC[C@H]2CC[C@@H](c3nc(C4CC4)n[nH]3)O2)nc1,[M+H]+,68597,68599,305.15206,89,60.0,Fc1cnc(NC[C@H]2CC[C@@H](c3nc(C4CC4)n[nH]3)O2)nc1,7 +pos,val,4693,POS-C031427,Fc1cnc(OCC23CCCC2CN(c2ccc(C(F)(F)F)nn2)C3)nc1,[M+H]+,166690,166692,384.1442,17,20.0,Fc1cnc(OCC23CCCC2CN(c2nnc(C(F)(F)F)cc2)C3)nc1,4 +pos,val,4694,POS-C031435,Ic1ccc(CN2CCOCC2)cc1,[M+H]+,15646,15648,304.01929,19,20.0,Ic1ccc(CN2CCOCC2)cc1,7 +pos,val,4695,POS-C031439,Ic1cccc2c1CCN(C1CCCNC1)C2,[M+H]+,73339,73341,343.06657,18,60.0,Ic1cccc2c1CCN(C1CCCNC1)C2,15 +pos,val,4696,POS-C031442,N#C/C(=C(/N)Sc1ccc(N)cc1)c1ccccc1C(F)(F)F,[M+H]+,117331,117333,336.07768,22,20.0,N#C/C(=C(/N)Sc1ccc(N)cc1)c1ccccc1C(F)(F)F,7 +pos,val,4697,POS-C031465,N#CCC(=O)c1nn(-c2ccccc2)c2c1CCc1ccccc1-2,[M+H]+,274729,274731,314.12879,25,60.0,N#CCC(=O)c1nn(-c2ccccc2)c2c1CCc1ccccc1-2,4 +pos,val,4698,POS-C031472,N#CCCN(Cc1ccccc1)C(=O)Nc1ccc(Cl)cc1,[M+H]+,163352,163354,314.10547,19,30.0,N#CCCN(Cc1ccccc1)C(=O)Nc1ccc(Cl)cc1,4 +pos,val,4699,POS-C031478,N#CCSc1nc(NCC2CCCO2)c2ccccc2n1,[M+H]+,457910,457912,301.11176,6,60.0,N#CCSc1nc(NCC2CCCO2)c2ccccc2n1,7 +pos,val,4700,POS-C031486,N#CC[C@H]1CN(Cc2ccccc2)CCN1Cc1ccccc1,[M+H]+,289213,289215,306.19647,13,20.0,N#CC[C@H]1CN(Cc2ccccc2)CCN1Cc1ccccc1,7 +pos,val,4701,POS-C031494,N#C[C@@H]1CCCN1C(=O)CNC12CC3CC(CC(O)(C3)C1)C2,[M+H]+,194287,194289,304.20195,20,30.0,N#C[C@@H]1CCCN1C(=O)CNC12CC3CC(CC(O)(C3)C1)C2,7 +pos,val,4702,POS-C031495,N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C12CC3CC(CC(O)(C3)C1)C2,[M+H]+,232965,232967,316.20195,29,20.0,N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C12CC3CC(CC(O)(C3)C1)C2,12 +pos,val,4703,POS-C031504,N#Cc1c(-c2cccs2)[nH]c(SCc2cccc(CC(=O)O)c2)nc1=O,[M+H]+,199269,199271,384.04711,15,15.0,N#Cc1c(-c2cccs2)[nH]c(SCc2cccc(CC(=O)O)c2)nc1=O,4 +pos,val,4704,POS-C031510,N#Cc1c(C2CCNCC2)cc(-c2c(O)cccc2OCC2CC2)nc1N,[M+H]+,318255,318257,365.1972,11,20.0,N#Cc1c(N)nc(-c2c(O)cccc2OCC2CC2)cc1C1CCNCC1,7 +pos,val,4705,POS-C031515,N#Cc1c(N)nc2sc(C(=O)Nc3ccc(Cl)cc3)c(N)c2c1-c1cccs1,[M+H]+,238676,238678,426.02446,16,20.0,N#Cc1c(N)nc2sc(C(=O)Nc3ccc(Cl)cc3)c(N)c2c1-c1cccs1,4 +pos,val,4706,POS-C031516,N#Cc1c(N2CCCC2)cc(-c2ccc(Cl)cc2)oc1=O,[M+H]+,118499,118501,301.07383,7,20.0,N#Cc1c(N2CCCC2)cc(-c2ccc(Cl)cc2)oc1=O,4 +pos,val,4707,POS-C031529,N#Cc1c(NCc2ccccc2)sc(C(=O)c2ccc(Cl)s2)c1N,[M+H]+,521538,521540,374.01831,5,20.0,N#Cc1c(NCc2ccccc2)sc(C(=O)c2ccc(Cl)s2)c1N,4 +pos,val,4708,POS-C031550,N#Cc1cc(N2CC(Oc3ccncc3)C2)nc2ccccc12,[M+H]+,200539,200541,303.12404,54,60.0,N#Cc1cc(N2CC(Oc3ccncc3)C2)nc2ccccc12,7 +pos,val,4709,POS-C031551,N#Cc1cc(N2CCC(C(=O)N3N=CC[C@H]3c3cc(F)cc(F)c3)CC2)ncn1,[M+H]+,277367,277369,397.15829,48,20.0,N#Cc1cc(N2CCC(C(=O)N3N=CC[C@H]3c3cc(F)cc(F)c3)CC2)ncn1,7 +pos,val,4710,POS-C031553,N#Cc1cc(NC(=O)N2CCC(CN3CCCC3)C2)ccc1F,[M+H]+,182698,182700,317.17722,16,20.0,N#Cc1c(F)ccc(NC(=O)N2CCC(CN3CCCC3)C2)c1,4 +pos,val,4711,POS-C031559,N#Cc1cc2c(nc1SCC(=O)Nc1nc(-c3ccccc3)cs1)CCCC2=O,[M+H]+,303785,303787,421.07874,17,15.0,N#Cc1cc2c(CCCC2=O)nc1SCC(=O)Nc1nc(-c2ccccc2)cs1,4 +pos,val,4712,POS-C031564,N#Cc1cc2ccccc2nc1N1CCN(c2ccncn2)CC1,[M+H]+,528154,528156,317.15092,27,45.0,N#Cc1cc2ccccc2nc1N1CCN(c2ccncn2)CC1,7 +pos,val,4713,POS-C031565,N#Cc1cc2ccccc2nc1N1CCOC(C(=O)NC2CC2)C1,[M+H]+,473279,473281,323.15025,18,20.0,N#Cc1cc2ccccc2nc1N1CCOC(C(=O)NC2CC2)C1,7 +pos,val,4714,POS-C031574,N#Cc1ccc(C(=O)NCC2CCN(c3ncccn3)CC2)cc1,[M+H]+,214814,214816,322.16624,11,20.0,N#Cc1ccc(C(=O)NCC2CCN(c3ncccn3)CC2)cc1,7 +pos,val,4715,POS-C031575,N#Cc1ccc(C(=O)NCCN2CCN(c3nc4ccc(F)cc4s3)CC2)cc1,[M+H]+,308358,308360,410.14453,39,30.0,N#Cc1ccc(C(=O)NCCN2CCN(c3nc4c(cc(F)cc4)s3)CC2)cc1,4 +pos,val,4716,POS-C031578,N#Cc1ccc(C(c2ccc(C#N)cc2)n2cncn2)cc1,[M+H]+,156229,156231,286.10872,22,15.0,N#Cc1ccc(C(c2ccc(C#N)cc2)n2cncn2)cc1,2 +pos,val,4717,POS-C031588,N#Cc1ccc(CN2CCN(Cc3ccccc3)C(=O)C2)c(F)c1,[M+H]+,245586,245588,324.15067,21,60.0,N#Cc1ccc(CN2CCN(Cc3ccccc3)C(=O)C2)c(F)c1,7 +pos,val,4718,POS-C031607,N#Cc1ccc(N2CCC(CCN)CC2)cn1,[M+H]+,508281,508283,231.16042,15,20.0,N#Cc1ncc(N2CCC(CCN)CC2)cc1,7 +pos,val,4719,POS-C031609,N#Cc1ccc(N2CCCC(c3nc4ccccc4o3)C2)nc1,[M+H]+,528111,528113,305.13969,9,20.0,N#Cc1ccc(N2CCCC(c3nc4ccccc4o3)C2)nc1,7 +pos,val,4720,POS-C031616,N#Cc1ccc(NC(=O)N2CCC3(CCNCC3)CC2)cc1,[M+H]+,187431,187433,299.18664,13,20.0,N#Cc1ccc(NC(=O)N2CCC3(CCNCC3)CC2)cc1,4 +pos,val,4721,POS-C031618,N#Cc1ccc(NCc2cc(F)cc(C(F)(F)F)c2)cn1,[M+H]+,80713,80715,296.08054,10,20.0,N#Cc1ncc(NCc2cc(C(F)(F)F)cc(F)c2)cc1,7 +pos,val,4722,POS-C031628,N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5oc(C(N)=O)cc5c4)CC3)c2c1,[M+H]+,385950,385952,442.22375,103,20.0,N#Cc1ccc2[nH]cc(CCCCN3CCN(c4cc5c(cc4)oc(C(N)=O)c5)CC3)c2c1,28 +pos,val,4723,POS-C031643,N#Cc1cccc(C(=O)N2CCCC(Oc3ncc(F)cn3)C2)c1,[M+H]+,522290,522292,327.12518,15,15.0,N#Cc1cccc(C(=O)N2CCCC(Oc3ncc(F)cn3)C2)c1,4 +pos,val,4724,POS-C031645,N#Cc1cccc(C(=O)NCc2ccc(-c3ccoc3)nc2)c1,[M+H]+,199213,199215,304.10805,45,60.0,N#Cc1cccc(C(=O)NCc2ccc(-c3ccoc3)nc2)c1,7 +pos,val,4725,POS-C031648,N#Cc1cccc(C(=O)OCC(=O)NCCc2ccccc2)c1,[M+H]+,204192,204194,309.12337,10,30.0,N#Cc1cccc(C(=O)OCC(=O)NCCc2ccccc2)c1,4 +pos,val,4726,POS-C031649,N#Cc1cccc(CN2C(=O)CCC2C(=O)O)c1,[M+H]+,507132,507134,245.09207,11,20.0,N#Cc1cccc(CN2C(=O)CCC2C(=O)O)c1,4 +pos,val,4727,POS-C031661,N#Cc1cccc(N2CCN(c3ncnc(C4CC4)c3F)CC2)n1,[M+H]+,167020,167022,325.15715,75,20.0,N#Cc1cccc(N2CCN(c3ncnc(C4CC4)c3F)CC2)n1,7 +pos,val,4728,POS-C031664,N#Cc1cccc(NC(=O)OCCSc2ncccn2)c1,[M+H]+,509169,509171,301.07537,42,60.0,N#Cc1cccc(NC(=O)OCCSc2ncccn2)c1,4 +pos,val,4729,POS-C031666,N#Cc1ccccc1-c1ccccc1C(=O)NCC(=O)N1CCc2ccccc21,[M+H]+,361993,361995,382.155,32,60.0,N#Cc1ccccc1-c1ccccc1C(=O)NCC(=O)N1CCc2ccccc21,4 +pos,val,4730,POS-C031669,N#Cc1ccccc1CSc1nnc2ccc3ccccc3n12,[M+H]+,198528,198530,317.08554,26,45.0,N#Cc1ccccc1CSc1nnc2ccc3ccccc3n12,4 +pos,val,4731,POS-C031692,N#Cc1ccnc(N2CCN(c3cc(C4CC4)ncn3)CC2)c1,[M+H]+,173105,173107,307.16657,6,20.0,N#Cc1ccnc(N2CCN(c3cc(C4CC4)ncn3)CC2)c1,7 +pos,val,4732,POS-C031697,N#Cc1ccnc(OCC2CCCN(CC3CCCO3)C2)c1,[M+H]+,470467,470469,302.1863,63,20.0,N#Cc1ccnc(OCC2CCCN(CC3CCCO3)C2)c1,7 +pos,val,4733,POS-C031700,N#Cc1ccnc(OCC2CCN(CC3COCCO3)CC2)c1,[M+H]+,190263,190265,318.18122,13,30.0,N#Cc1ccnc(OCC2CCN(CC3COCCO3)CC2)c1,7 +pos,val,4734,POS-C031709,N#Cc1cnc(N(Cc2ccccc2)Cc2ccccc2)nc1N,[M+H]+,478285,478287,316.15567,14,60.0,N#Cc1cnc(N(Cc2ccccc2)Cc2ccccc2)nc1N,7 +pos,val,4735,POS-C031714,N#Cc1cnc(N2CCCN(S(=O)(=O)C3CC3)CC2)c(Cl)c1,[M+H]+,68081,68083,341.08335,44,20.0,N#Cc1cnc(N2CCCN(S(=O)(=O)C3CC3)CC2)c(Cl)c1,4 +pos,val,4736,POS-C031718,N#Cc1cnc(N2CCN(c3ncc(F)cn3)CC2)c(Cl)c1,[M+H]+,57202,57204,319.08688,13,30.0,N#Cc1cnc(N2CCN(c3ncc(F)cn3)CC2)c(Cl)c1,4 +pos,val,4737,POS-C031719,N#Cc1cnc(N2CCOC(C(=O)NC3CC3)C2)c(Cl)c1,[M+H]+,63167,63169,307.09563,41,20.0,N#Cc1cnc(N2CCOC(C(=O)NC3CC3)C2)c(Cl)c1,4 +pos,val,4738,POS-C031725,N#Cc1cnc2ccccc2c1N1CCN(C(=O)C2CC2)CC1,[M+H]+,211348,211350,307.15534,45,30.0,N#Cc1c(N2CCN(C(=O)C3CC3)CC2)c2ccccc2nc1,7 +pos,val,4739,POS-C031726,N#Cc1cnc2cnc(NCc3cccnc3)cc2c1Nc1ccc(F)c(Cl)c1,[M+H]+,485300,485302,405.10253,57,20.0,N#Cc1c(Nc2cc(Cl)c(F)cc2)c2cc(NCc3cnccc3)ncc2nc1,4 +pos,val,4740,POS-C031729,N#Cc1cnn(-c2ccccc2)c1NC(=O)CN1CCOCC1,[M+H]+,131910,131912,312.1455,24,20.0,N#Cc1cnn(-c2ccccc2)c1NC(=O)CN1CCOCC1,7 +pos,val,4741,POS-C031738,N#Cc1nc(CNC(=O)c2ccccc2C(=O)NCc2ccccc2)oc1NCc1ccccc1,[M+H]+,391024,391026,466.18737,36,20.0,N#Cc1c(NCc2ccccc2)oc(CNC(=O)c2ccccc2C(=O)NCc2ccccc2)n1,4 +pos,val,4742,POS-C031743,N#Cc1nc(Cc2ccccc2)oc1NCc1ccccc1Cl,[M+H]+,199825,199827,324.08982,9,20.0,N#Cc1nc(Cc2ccccc2)oc1NCc1ccccc1Cl,4 +pos,val,4743,POS-C031745,N#Cc1nccc(Oc2cccc(-c3ccc(CN)cc3)c2)n1,[M+H]+,200490,200492,303.12404,59,60.0,N#Cc1nccc(Oc2cccc(-c3ccc(CN)cc3)c2)n1,9 +pos,val,4744,POS-C031775,N=C(N=C(N)N)N1CCOCC1,[M+H]+,429020,429022,172.11929,33,30.0,N=C(N=C(N)N)N1CCOCC1,12 +pos,val,4745,POS-C031785,N=c1nc(N2CCCCC2)cc(N)n1O,[M+H]+,442785,442787,210.13494,21,30.0,N=c1nc(N2CCCCC2)cc(N)n1O,15 +pos,val,4746,POS-C031791,NC(=O)/C=C/c1ccccc1,[M+H]+,446456,446458,148.07569,130,20.0,NC(=O)/C=C/c1ccccc1,4 +pos,val,4747,POS-C031803,NC(=O)C1(N2CCCCC2)CCN(C(=O)C2CCCCC2)CC1,[M+H]+,237971,237973,322.2489,41,20.0,NC(=O)C1(N2CCCCC2)CCN(C(=O)C2CCCCC2)CC1,7 +pos,val,4748,POS-C031809,NC(=O)C1(NC(=O)Cn2ncc3ccccc3c2=O)CCCCC1,[M+H]+,469283,469285,329.16082,101,20.0,NC(=O)C1(NC(=O)Cn2ncc3ccccc3c2=O)CCCCC1,4 +pos,val,4749,POS-C031844,NC(=O)C1CCCN1C1CCN(C(=O)c2cc3c(Cl)cccc3s2)CC1,[M+H]+,258061,258063,392.1194,21,20.0,NC(=O)C1CCCN1C1CCN(C(=O)c2cc3c(cccc3Cl)s2)CC1,7 +pos,val,4750,POS-C031855,NC(=O)C1CCN(C(=O)Cc2csc(NC(=O)Nc3ccc(Cl)cc3)n2)CC1,[M+H]+,216288,216290,422.10481,7,60.0,NC(=O)C1CCN(C(=O)Cc2csc(NC(=O)Nc3ccc(Cl)cc3)n2)CC1,7 +pos,val,4751,POS-C031856,NC(=O)C1CCN(C(=O)c2cc(-c3cccs3)[nH]n2)C1,[M+H]+,42371,42373,291.09102,101,20.0,NC(=O)C1CCN(C(=O)c2n[nH]c(-c3cccs3)c2)C1,4 +pos,val,4752,POS-C031874,NC(=O)C1CCN(c2nnc(C3CCCC3)n2CCC(=O)N2CCCCCC2)CC1,[M+H]+,347160,347162,417.29725,74,20.0,NC(=O)C1CCN(c2nnc(C3CCCC3)n2CCC(=O)N2CCCCCC2)CC1,7 +pos,val,4753,POS-C031881,NC(=O)C1Cc2ccccc2N(C(=O)C2CCCC(F)(F)C2)C1,[M+H]+,178852,178854,323.15656,24,30.0,NC(=O)C1Cc2ccccc2N(C(=O)C2CCCC(F)(F)C2)C1,4 +pos,val,4754,POS-C031893,NC(=O)CCNCC(c1ccccc1Cl)c1c[nH]c2ccccc12,[M+H]+,533865,533867,342.13677,36,60.0,NC(=O)CCNCC(c1ccccc1Cl)c1c[nH]c2ccccc12,7 +pos,val,4755,POS-C031911,NC(=O)COc1c(F)cc(SCCNS(=O)(=O)c2ccccc2)cc1F,[M+H]+,516715,516717,403.05923,9,30.0,NC(=O)COc1c(F)cc(SCCNS(=O)(=O)c2ccccc2)cc1F,4 +pos,val,4756,POS-C031916,NC(=O)CSc1nc(-c2ccc(Cl)cc2Cl)cs1,[M+H]+,19794,19796,318.95279,16,20.0,NC(=O)CSc1nc(-c2ccc(Cl)cc2Cl)cs1,4 +pos,val,4757,POS-C031917,NC(=O)CSc1nc(-c2ccccc2)nc2c1CCCC2,[M+H]+,131528,131530,300.11651,88,20.0,NC(=O)CSc1nc(-c2ccccc2)nc2c1CCCC2,7 +pos,val,4758,POS-C031918,NC(=O)CSc1nc2[nH]ncc2c(=O)n1-c1ccccc1,[M+H]+,37318,37320,302.07062,27,15.0,NC(=O)CSc1nc2[nH]ncc2c(=O)n1-c1ccccc1,4 +pos,val,4759,POS-C031920,NC(=O)CSc1nnc(CN2c3ccccc3Sc3ccccc32)o1,[M+H]+,465949,465951,371.06309,150,20.0,NC(=O)CSc1nnc(CN2c3ccccc3Sc3ccccc32)o1,4 +pos,val,4760,POS-C031924,NC(=O)C[C@H](NS(=O)(=O)c1cc2cc(F)ccc2s1)C(=O)O,[M+H]+,22547,22549,347.01662,16,15.0,NC(=O)C[C@H](NS(=O)(=O)c1cc2c(ccc(F)c2)s1)C(=O)O,4 +pos,val,4761,POS-C031925,NC(=O)C[C@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)O,[M+H]+,45798,45800,345.0751,27,15.0,NC(=O)C[C@H](NS(=O)(=O)c1cc2c(cc1)OCCCO2)C(=O)O,4 +pos,val,4762,POS-C031931,NC(=O)Cn1cnc2c(-c3ccc(F)cc3)nsc2c1=O,[M+H]+,508752,508754,305.0503,55,30.0,NC(=O)Cn1cnc2c(snc2-c2ccc(F)cc2)c1=O,3 +pos,val,4763,POS-C031932,NC(=O)N1CCC(CC(=O)N2CCC([C@H]3c4ncc(Br)cc4CCc4cc(Cl)cc(Br)c43)CC2)CC1,[M+H]+,394266,394268,637.0575,6,20.0,NC(=O)N1CCC(CC(=O)N2CCC([C@H]3c4c(cc(Br)cn4)CCc4c3c(Br)cc(Cl)c4)CC2)CC1,9 +pos,val,4764,POS-C031936,NC(=O)N1CCN(c2ncnc3scnc23)CC1,[M+H]+,2968,2970,265.08661,144,20.0,NC(=O)N1CCN(c2c3ncsc3ncn2)CC1,4 +pos,val,4765,POS-C031938,NC(=O)N1CCc2cc(NC(=O)c3ccccc3Cn3cncn3)ccc21,[M+H]+,247550,247552,363.1564,91,60.0,NC(=O)N1CCc2c1ccc(NC(=O)c1ccccc1Cn1cncn1)c2,4 +pos,val,4766,POS-C031944,NC(=O)NC(=O)CSc1ncnc2sc3c(c12)CCCC3,[M+H]+,451513,451515,323.06309,38,60.0,NC(=O)NC(=O)CSc1ncnc2sc3c(c12)CCCC3,4 +pos,val,4767,POS-C031951,NC(=O)NCC1CCCN(C(=O)C2CCSc3ccccc32)C1,[M+H]+,189796,189798,334.15837,28,60.0,NC(=O)NCC1CCCN(C(=O)C2CCSc3ccccc32)C1,4 +pos,val,4768,POS-C031958,NC(=O)NCCCC[C@H](N)C(=O)O,[M+H]+,432030,432032,190.11862,42,60.0,NC(=O)NCCCC[C@H](N)C(=O)O,7 +pos,val,4769,POS-C031962,NC(=O)NCCC[C@@H](NC(=O)Cc1csc(-c2ccccc2F)n1)C(=O)O,[M+H]+,175077,175079,395.11838,26,20.0,NC(=O)NCCC[C@@H](NC(=O)Cc1csc(-c2ccccc2F)n1)C(=O)O,4 +pos,val,4770,POS-C031963,NC(=O)NCCC[C@@H](NC(=O)Cn1c(-c2ccccc2)cc2ccccc21)C(=O)O,[M+H]+,490500,490502,409.18703,4,20.0,NC(=O)NCCC[C@@H](NC(=O)Cn1c(-c2ccccc2)cc2ccccc21)C(=O)O,7 +pos,val,4771,POS-C031987,NC(=O)[C@@H]1CSSCCC(=O)N[C@@H](CCCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=O)N1,[M+H]+,415413,415415,832.32289,17,60.0,NC(=O)[C@@H]1CSSCCC(=O)N[C@@H](CCCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=O)N1,9 +pos,val,4772,POS-C031995,NC(=O)[C@H]1CCCc2c1[nH]c1ccc(Cl)cc21,[M+H]+,39542,39544,249.07892,12,20.0,NC(=O)[C@H]1CCCc2c1[nH]c1c2cc(Cl)cc1,4 +pos,val,4773,POS-C032005,NC(=O)c1c(NC(=O)CN2CCOCC2)sc2c1CCCC2,[M+H]+,108783,108785,324.13764,17,60.0,NC(=O)c1c(NC(=O)CN2CCOCC2)sc2c1CCCC2,7 +pos,val,4774,POS-C032007,NC(=O)c1c(NC(=O)NC2CCCCC2)sc2c1CCCC2,[M+H]+,150608,150610,322.15837,13,20.0,NC(=O)c1c(NC(=O)NC2CCCCC2)sc2c1CCCC2,3 +pos,val,4775,POS-C032024,NC(=O)c1cc(OC2CN(C3Cc4ccccc4C3)C2)ccn1,[M+H]+,473711,473713,310.155,131,20.0,NC(=O)c1nccc(OC2CN(C3Cc4ccccc4C3)C2)c1,4 +pos,val,4776,POS-C032029,NC(=O)c1ccc(-c2cc(-c3ccc([N+](=O)[O-])cc3)nc(-c3ccco3)c2)cc1,[M+H]+,328169,328171,386.11353,6,20.0,NC(=O)c1ccc(-c2cc(-c3ccc([N+](=O)[O-])cc3)nc(-c3ccco3)c2)cc1,7 +pos,val,4777,POS-C032031,NC(=O)c1ccc(-c2nc(-c3ccc4c(c3)OCCO4)c(-c3ccccn3)[nH]2)cc1,[M+H]+,348263,348265,399.14517,4,20.0,NC(=O)c1ccc(-c2nc(-c3cc4c(cc3)OCCO4)c(-c3ccccn3)[nH]2)cc1,5 +pos,val,4778,POS-C032039,NC(=O)c1ccc(C(=O)Nc2cnn(CCN3CCOCC3)c2)nc1,[M+H]+,144413,144415,345.16697,24,30.0,NC(=O)c1cnc(C(=O)Nc2cn(CCN3CCOCC3)nc2)cc1,7 +pos,val,4779,POS-C032052,NC(=O)c1ccc(Oc2ccc(CN3CCC[C@H]3c3cccc(F)c3)cc2)c(F)c1,[M+H]+,363494,363496,409.17221,7,20.0,NC(=O)c1cc(F)c(Oc2ccc(CN3CCC[C@H]3c3cc(F)ccc3)cc2)cc1,7 +pos,val,4780,POS-C032056,NC(=O)c1cccc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)c1,[M+H]+,199013,199015,375.10634,4,20.0,NC(=O)c1cccc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)c1,4 +pos,val,4781,POS-C032057,NC(=O)c1cccc(-c2cc(OC(=O)NC3CCCCC3)ccc2O)c1,[M+H]+,483401,483403,355.16523,34,20.0,NC(=O)c1cccc(-c2c(O)ccc(OC(=O)NC3CCCCC3)c2)c1,4 +pos,val,4782,POS-C032066,NC(=O)c1cccc(NC(=O)C2COc3ccccc32)c1,[M+H]+,121038,121040,283.10772,96,20.0,NC(=O)c1cc(NC(=O)C2COc3ccccc32)ccc1,4 +pos,val,4783,POS-C032068,NC(=O)c1cccc(NC(=O)c2c(-n3cccc3)sc3c2CCC3)c1,[M+H]+,478187,478189,352.11142,150,20.0,NC(=O)c1cc(NC(=O)c2c(-n3cccc3)sc3c2CCC3)ccc1,4 +pos,val,4784,POS-C032084,NC(=O)c1ccccc1Nc1ccnc(Nc2cccc(O)c2)n1,[M+H]+,162756,162758,322.12985,137,60.0,NC(=O)c1ccccc1Nc1nc(Nc2cc(O)ccc2)ncc1,7 +pos,val,4785,POS-C032093,NC(=O)c1cnc(-c2ccc(C3(N)CCC3)cc2)c(-c2ccccc2)c1,[M+H]+,332710,332712,344.17574,11,20.0,NC(=O)c1cc(-c2ccccc2)c(-c2ccc(C3(N)CCC3)cc2)nc1,4 +pos,val,4786,POS-C032095,NC(=O)c1cnc(NC(=O)C2CCN(CC(F)(F)F)CC2)s1,[M+H]+,27556,27558,337.09406,10,15.0,NC(=O)c1cnc(NC(=O)C2CCN(CC(F)(F)F)CC2)s1,7 +pos,val,4787,POS-C032101,NC(=O)c1cnccc1N1CCC(c2nnc3ccccn23)CC1,[M+H]+,173196,173198,323.16148,150,20.0,NC(=O)c1c(N2CCC(c3nnc4ccccn34)CC2)ccnc1,4 +pos,val,4788,POS-C032116,NC(=O)c1nnn(Cc2cc(Cl)c(C(=O)c3ccc(Cl)cc3)c(Cl)c2)c1N,[M+H]+,156475,156477,424.01293,4,20.0,NC(=O)c1c(N)n(Cc2cc(Cl)c(C(=O)c3ccc(Cl)cc3)c(Cl)c2)nn1,1 +pos,val,4789,POS-C032118,NC(=O)c1nsc2c(=O)n(CC(=O)NC3CCCC3)cnc12,[M+H]+,43890,43892,322.09684,61,60.0,NC(=O)c1nsc2c1ncn(CC(=O)NC1CCCC1)c2=O,9 +pos,val,4790,POS-C032127,NC(C(=O)Nc1ccc2c(c1)OCC(=O)N2)C1CCOCC1,[M+H]+,103260,103262,306.14483,13,20.0,NC(C(=O)Nc1cc2c(cc1)NC(=O)CO2)C1CCOCC1,7 +pos,val,4791,POS-C032128,NC(C(=O)Nc1ncc(Cc2ccc(C(F)(F)F)cc2)s1)C1CCOCC1,[M+H]+,216576,216578,400.13011,7,20.0,NC(C(=O)Nc1ncc(Cc2ccc(C(F)(F)F)cc2)s1)C1CCOCC1,7 +pos,val,4792,POS-C032134,NC(C(=O)O)c1ccc(Cl)c(F)c1,[M+H]+,437817,437819,204.02221,22,20.0,NC(C(=O)O)c1cc(F)c(Cl)cc1,4 +pos,val,4793,POS-C032136,NC(CC(=O)O)c1ccc(C(F)(F)F)cc1,[M+H]+,127,129,234.07364,9,15.0,NC(CC(=O)O)c1ccc(C(F)(F)F)cc1,4 +pos,val,4794,POS-C032139,NC(CC1CCC1)C(=O)O,[M+H]+,501293,501295,144.1019,17,20.0,NC(CC1CCC1)C(=O)O,7 +pos,val,4795,POS-C032145,NC(CNC(=O)c1c[nH]cc1-c1ccc(F)cc1)C1CC1,[M+H]+,134155,134157,288.15067,35,60.0,NC(CNC(=O)c1c[nH]cc1-c1ccc(F)cc1)C1CC1,4 +pos,val,4796,POS-C032157,NC(Cc1c[nH]c2ccccc12)C(=O)O,[M+H]+,13074,13076,205.09715,68,60.0,NC(Cc1c[nH]c2ccccc12)C(=O)O,4 +pos,val,4797,POS-C032161,NC(Cc1ccccc1Cl)C(=O)O,[M+H]+,439354,439356,200.04728,19,20.0,NC(Cc1ccccc1Cl)C(=O)O,7 +pos,val,4798,POS-C032162,NC(Cc1ccccn1)c1ccccc1,[M+H]+,41944,41946,199.12297,52,60.0,NC(Cc1ccccn1)c1ccccc1,4 +pos,val,4799,POS-C032163,NC(N)=N/N=C/c1c(Cl)cccc1Cl,[M+H]+,558887,558889,231.01988,19,20.0,NC(N)=N/N=C/c1c(Cl)cccc1Cl,12 +pos,val,4800,POS-C032168,NC(N)=NC(N)=NCCc1ccccc1,[M+H]+,5061,5063,206.14002,124,20.0,NC(N)=NC(N)=NCCc1ccccc1,7 +pos,val,4801,POS-C032174,NC(N)=NCCCC[C@H](N)C(=O)O,[M+H]+,432097,432099,189.1346,37,30.0,NC(N)=NCCCC[C@H](N)C(=O)O,14 +pos,val,4802,POS-C032176,NC(N)=NCCC[C@H](N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O,[M+H]+,115109,115111,434.19939,58,20.0,NC(N)=NCCC[C@H](N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O,7 +pos,val,4803,POS-C032177,NC(N)=NCCC[C@H](N)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)O,[M+H]+,465404,465406,448.21504,43,45.0,NC(N)=NCCC[C@H](N)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)O,7 +pos,val,4804,POS-C032180,NC(N)=NCCC[C@H](NC(=O)CCn1nnc2ccccc2c1=O)C(=O)O,[M+H]+,147037,147039,376.17278,150,20.0,NC(N)=NCCC[C@H](NC(=O)CCn1nnc2ccccc2c1=O)C(=O)O,7 +pos,val,4805,POS-C032185,NC(N)=NCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CCC(=O)c1ccccc1)C(=O)NCC1CCCCC1,[M+H]+,413301,413303,589.34968,88,20.0,NC(N)=NCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CCC(=O)c1ccccc1)C(=O)NCC1CCCCC1,4 +pos,val,4806,POS-C032187,NC(N)=NCCC[C@H](NC(=O)c1sccc1NS(=O)(=O)c1cccc2nsnc12)C(=O)O,[M+H]+,177883,177885,498.06826,61,60.0,NC(N)=NCCC[C@H](NC(=O)c1c(NS(=O)(=O)c2cccc3nsnc23)ccs1)C(=O)O,7 +pos,val,4807,POS-C032188,NC(N)=NCCN1CCCCCCC1,[M+H]+,6153,6155,199.19172,30,60.0,NC(N)=NCCN1CCCCCCC1,9 +pos,val,4808,POS-C032191,NC(N)=NS(=O)(=O)c1ccc(N)cc1,[M+H]+,558105,558107,215.05972,25,30.0,NC(N)=NS(=O)(=O)c1ccc(N)cc1,12 +pos,val,4809,POS-C032193,NC(N)=Nc1ccc(C(=O)Oc2ccc(CC(=O)O)cc2)cc1,[M+H]+,124371,124373,314.11353,21,45.0,NC(N)=Nc1ccc(C(=O)Oc2ccc(CC(=O)O)cc2)cc1,7 +pos,val,4810,POS-C032194,NC(N)=Nc1nc(CSCCC(N)=NS(N)(=O)=O)cs1,[M+H]+,436262,436264,338.05221,23,20.0,NC(N)=Nc1nc(CSCCC(N)=NS(N)(=O)=O)cs1,9 +pos,val,4811,POS-C032198,NC1(C(=O)Nc2ccc(Oc3ccc(C(F)(F)F)cn3)c(F)c2)CC1,[M+H]+,119128,119130,356.10167,18,20.0,NC1(C(=O)Nc2cc(F)c(Oc3ncc(C(F)(F)F)cc3)cc2)CC1,7 +pos,val,4812,POS-C032199,NC1(C(=O)Nc2ccc3nc(-c4ccccn4)[nH]c3c2)CCOCC1,[M+H]+,214983,214985,338.16115,13,45.0,NC1(C(=O)Nc2cc3c(cc2)nc(-c2ccccn2)[nH]3)CCOCC1,6 +pos,val,4813,POS-C032202,NC1(C(=O)O)CC2CCC1CC2,[M+H]+,442841,442843,170.11755,148,20.0,NC1(C(=O)O)CC2CCC1CC2,7 +pos,val,4814,POS-C032207,NC1(C(=O)O)CCOc2ccccc21,[M+H]+,2096,2098,194.08117,13,20.0,NC1(C(=O)O)CCOc2ccccc21,4 +pos,val,4815,POS-C032212,NC1(Cc2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1,[M+H]+,530028,530030,342.148,42,45.0,NC1(Cc2ccc(Cl)cc2)CCN(c2c3cc[nH]c3ncn2)CC1,20 +pos,val,4816,POS-C032220,NC1=NC(=O)C2N=CN(C3OC4COP(=O)(O)OC4C3O)C2=N1,[M+H]+,2955,2957,346.05471,6,30.0,NC1=NC(=O)C2N=CN(C3OC4COP(=O)(O)OC4C3O)C2=N1,7 +pos,val,4817,POS-C032235,NC1CCC(Nc2nc(Nc3ccc(CN4CCOCC4)cc3)c3ncn(C4CCCC4)c3n2)CC1,[M+H]+,497140,497142,491.32413,52,20.0,NC1CCC(Nc2nc(Nc3ccc(CN4CCOCC4)cc3)c3ncn(C4CCCC4)c3n2)CC1,4 +pos,val,4818,POS-C032242,NC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1,[M+H]+,166085,166087,366.10152,91,20.0,NC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1,4 +pos,val,4819,POS-C032247,NC1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)C1,[M+H]+,240021,240023,405.1169,150,20.0,NC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(-c4c(F)cc(F)cc4)c3n2)C1,13 +pos,val,4820,POS-C032255,NCC(=O)CCC(=O)OCc1ccccc1,[M+H]+,28377,28379,222.11247,20,20.0,NCC(=O)CCC(=O)OCc1ccccc1,4 +pos,val,4821,POS-C032261,NCC(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,[M+H]+,30716,30718,404.09829,10,30.0,NCC(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,4 +pos,val,4822,POS-C032264,NCC(CC(=O)O)c1ccc(Cl)cc1,[M+H]+,2443,2445,214.06293,71,20.0,NCC(CC(=O)O)c1ccc(Cl)cc1,9 +pos,val,4823,POS-C032265,NCC(O)CCC(N)C(=O)O,[M+H]+,429277,429279,163.10772,27,15.0,NCC(O)CCC(N)C(=O)O,4 +pos,val,4824,POS-C032268,NCC1(C(=O)O)CCCC1,[M+H]+,501250,501252,144.1019,63,20.0,NCC1(C(=O)O)CCCC1,7 +pos,val,4825,POS-C032269,NCC1(CC(=O)O)CCCC1,[M+H]+,502033,502035,158.11755,96,60.0,NCC1(CC(=O)O)CCCC1,7 +pos,val,4826,POS-C032284,NCCC(O)(P(=O)(O)O)P(=O)(O)O,[M+H]+,419357,419359,236.00835,21,15.0,NCCC(O)(P(=O)(O)O)P(=O)(O)O,4 +pos,val,4827,POS-C032287,NCCCC(N)(C(=O)O)C(F)F,[M+H]+,428808,428810,183.09396,33,20.0,NCCCC(N)(C(=O)O)C(F)F,12 +pos,val,4828,POS-C032302,NCCCC[C@H](NC(=O)[C@@H](Cc1cc(Br)c(O)c(Br)c1)NC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1)C(=O)N1CCN(c2ccncc2)CC1,[M+H]+,555759,555761,868.21397,22,30.0,NCCCC[C@H](NC(=O)[C@@H](Cc1cc(Br)c(O)c(Br)c1)NC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1)C(=O)N1CCN(c2ccncc2)CC1,3 +pos,val,4829,POS-C032316,NCCCS(=O)(=O)O,[M+H]+,419434,419436,140.03759,47,20.0,NCCCS(=O)(=O)O,4 +pos,val,4830,POS-C032321,NCCN1C(=O)c2cccc3c(Sc4ccc(Br)cc4)ccc(c23)C1=O,[M+H]+,274247,274249,427.01104,23,20.0,NCCN1C(=O)c2cccc3c(Sc4ccc(Br)cc4)ccc(c23)C1=O,4 +pos,val,4831,POS-C032327,NCCNS(=O)(=O)c1ccc(Cl)c2ccncc12,[M+H]+,504233,504235,286.04115,83,20.0,NCCNS(=O)(=O)c1c2cnccc2c(Cl)cc1,7 +pos,val,4832,POS-C032331,NCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21,[M+H]+,155336,155338,375.20605,150,60.0,NCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21,15 +pos,val,4833,POS-C032336,NCCOc1ccc(Nc2ncc3ccc(=O)n(C4CC5CCC4C5)c3n2)cc1,[M+H]+,339975,339977,392.2081,11,20.0,NCCOc1ccc(Nc2ncc3ccc(=O)n(C4CC5CCC4C5)c3n2)cc1,7 +pos,val,4834,POS-C032337,NCCP(=O)(O)O,[M+H]+,404870,404872,126.03146,15,20.0,NCCP(=O)(O)O,4 +pos,val,4835,POS-C032351,NCCc1cn(S(=O)(=O)c2c(Cl)nc3sccn23)c2ccccc12,[M+H]+,85311,85313,381.02412,51,60.0,NCCc1cn(S(=O)(=O)c2c(Cl)nc3sccn23)c2ccccc12,7 +pos,val,4836,POS-C032353,NCCn1cc(C(=O)NCCC2CCCCC2)nn1,[M+H]+,508526,508528,266.19754,90,20.0,NCCn1cc(C(=O)NCCC2CCCCC2)nn1,4 +pos,val,4837,POS-C032358,NC[C@H](CC(=O)O)c1ccc(Cl)cc1,[M+H]+,2436,2438,214.06293,25,15.0,NC[C@H](CC(=O)O)c1ccc(Cl)cc1,12 +pos,val,4838,POS-C032367,NCc1cc(-c2ccc(F)c(C(F)(F)F)c2)no1,[M+H]+,20004,20006,261.06455,23,60.0,NCc1cc(-c2ccc(F)c(C(F)(F)F)c2)no1,4 +pos,val,4839,POS-C032374,NCc1ccc(Nc2ncc(F)c(Nc3ccccc3)n2)cc1,[M+H]+,164314,164316,310.14625,6,20.0,NCc1ccc(Nc2ncc(F)c(Nc3ccccc3)n2)cc1,4 +pos,val,4840,POS-C032379,NCc1cccc(CNc2ncnc3c(N4CCN(Cc5ccccc5)CC4)ncnc23)c1,[M+H]+,379186,379188,441.25097,34,30.0,NCc1cc(CNc2ncnc3c(N4CCN(Cc5ccccc5)CC4)ncnc23)ccc1,4 +pos,val,4841,POS-C032384,NCc1ccnc(Cl)c1,[M+H]+,430027,430029,143.03705,58,60.0,NCc1cc(Cl)ncc1,4 +pos,val,4842,POS-C032387,NNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21,[M+H]+,5871,5873,259.12232,150,20.0,NNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21,4 +pos,val,4843,POS-C032403,NS(=O)(=O)CCc1cn(Cc2ccc(F)c(Cl)c2)nn1,[M+H]+,12519,12521,319.04263,27,30.0,NS(=O)(=O)CCc1cn(Cc2cc(Cl)c(F)cc2)nn1,4 +pos,val,4844,POS-C032412,NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(-c4cccc(SC(F)(F)F)c4)nn23)[C@H](O)[C@@H]1O,[M+H]+,533950,533952,520.09307,3,20.0,NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(-c4cc(SC(F)(F)F)ccc4)nn23)[C@H](O)[C@@H]1O,6 +pos,val,4845,POS-C032424,NS(=O)(=O)c1ccc(CNC(=O)c2ccccc2Cl)cc1,[M+H]+,58913,58915,325.04082,28,20.0,NS(=O)(=O)c1ccc(CNC(=O)c2ccccc2Cl)cc1,7 +pos,val,4846,POS-C032430,NS(=O)(=O)c1ccc(NC(=S)N2CCOCC2)cc1,[M+H]+,16509,16511,302.06276,36,60.0,NS(=O)(=O)c1ccc(NC(=S)N2CCOCC2)cc1,9 +pos,val,4847,POS-C032432,NS(=O)(=O)c1ccc(NC2=CC(=O)c3ccccc3C2=O)cc1,[M+H]+,117606,117608,329.05905,70,20.0,NS(=O)(=O)c1ccc(NC2=CC(=O)c3ccccc3C2=O)cc1,4 +pos,val,4848,POS-C032438,NS(=O)(=O)c1cccnc1NCC1(c2ccccc2)CCC1,[M+H]+,137929,137931,318.12707,38,30.0,NS(=O)(=O)c1c(NCC2(c3ccccc3)CCC2)nccc1,7 +pos,val,4849,POS-C032453,N[C@@H](CC(=O)O)c1ccccc1,[M+H]+,440320,440322,166.08625,48,15.0,N[C@@H](CC(=O)O)c1ccccc1,7 +pos,val,4850,POS-C032459,N[C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)O,[M+H]+,301928,301930,613.15924,45,20.0,N[C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)O,4 +pos,val,4851,POS-C032465,N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(=O)O,[M+H]+,155049,155051,373.1904,135,20.0,N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(=O)O,4 +pos,val,4852,POS-C032470,N[C@@H](CCSC[C@H](N)C(=O)O)C(=O)O,[M+H]+,501326,501328,223.0747,67,20.0,N[C@@H](CCSC[C@H](N)C(=O)O)C(=O)O,4 +pos,val,4853,POS-C032471,N[C@@H](CCl)C(=O)O,[M+H]+,419381,419383,124.01598,14,30.0,N[C@@H](CCl)C(=O)O,3 +pos,val,4854,POS-C032479,N[C@@H](Cc1cc(CP(=O)(O)O)cc(-c2ccccc2Cl)c1)C(=O)O,[M+H]+,129989,129991,370.06056,3,20.0,N[C@@H](Cc1cc(CP(=O)(O)O)cc(-c2ccccc2Cl)c1)C(=O)O,15 +pos,val,4855,POS-C032480,N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O,[M+H]+,560036,560038,433.87446,15,20.0,N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O,15 +pos,val,4856,POS-C032485,N[C@@H](Cc1ccc(O)c(Cl)c1)C(=O)O,[M+H]+,558982,558984,216.0422,58,20.0,N[C@@H](Cc1cc(Cl)c(O)cc1)C(=O)O,7 +pos,val,4857,POS-C032486,N[C@@H](Cc1ccc(O)c(I)c1)C(=O)O,[M+H]+,439454,439456,307.97782,9,20.0,N[C@@H](Cc1cc(I)c(O)cc1)C(=O)O,4 +pos,val,4858,POS-C032504,N[C@@H]1CCCN(c2c(/C=C3\SC(=O)NC3=O)cccc2-c2ccccc2)C1,[M+H]+,311162,311164,380.14272,9,20.0,N[C@@H]1CCCN(c2c(/C=C3\SC(=O)NC3=O)cccc2-c2ccccc2)C1,7 +pos,val,4859,POS-C032506,N[C@@H]1CCN(C(=O)OCc2ccccc2)C1,[M+H]+,29258,29260,221.12845,26,20.0,N[C@@H]1CCN(C(=O)OCc2ccccc2)C1,4 +pos,val,4860,POS-C032524,N[C@@]1(C(=O)O)CC[C@H]2[C@H](C(=O)O)[C@H]21,[M+H]+,558265,558267,186.07608,114,20.0,N[C@@]1(C(=O)O)CC[C@H]2[C@H](C(=O)O)[C@H]21,3 +pos,val,4861,POS-C032529,N[C@H](CC(=O)O)C(=O)O,[M+H]+,424802,424804,134.04478,31,20.0,N[C@H](CC(=O)O)C(=O)O,4 +pos,val,4862,POS-C032539,N[C@H](Cc1c[nH]c2ccccc12)C(=O)O,[M+H]+,13014,13016,205.09715,26,20.0,N[C@H](Cc1c[nH]c2ccccc12)C(=O)O,9 +pos,val,4863,POS-C032548,N[C@H]1CCN(C(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C1,[M+H]+,65755,65757,316.12674,23,20.0,N[C@H]1CCN(C(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C1,7 +pos,val,4864,POS-C032550,N[C@H]1CN(Cc2ccccc2)C[C@@H]1c1ccc(Cl)cc1,[M+H]+,173919,173921,287.13095,18,20.0,N[C@H]1CN(Cc2ccccc2)C[C@@H]1c1ccc(Cl)cc1,7 +pos,val,4865,POS-C032553,N[C@](CC1c2ccccc2Oc2ccccc21)(C(=O)O)[C@H]1C[C@@H]1C(=O)O,[M+H]+,538139,538141,354.1336,150,20.0,N[C@](CC1c2ccccc2Oc2ccccc21)(C(=O)O)[C@H]1C[C@@H]1C(=O)O,6 +pos,val,4866,POS-C032559,Nc1[nH]cnc2ncc(Br)c1-2,[M+H]+,429523,429525,212.97703,55,20.0,Nc1[nH]cnc2ncc(Br)c1-2,4 +pos,val,4867,POS-C032561,Nc1[nH]nc2nc(-c3ccc(NS(=O)(=O)c4cc(Cl)ccc4F)cc3)cnc12,[M+H]+,156489,156491,419.04878,5,20.0,Nc1c2ncc(-c3ccc(NS(=O)(=O)c4c(F)ccc(Cl)c4)cc3)nc2n[nH]1,4 +pos,val,4868,POS-C032562,Nc1[nH]nc2nnc(-c3c(-c4ccccc4)nn4ccccc34)cc12,[M+H]+,199424,199426,328.13052,150,20.0,Nc1c2cc(-c3c4ccccn4nc3-c3ccccc3)nnc2n[nH]1,4 +pos,val,4869,POS-C032565,Nc1c(-c2ccc(C3CCC(CC(=O)O)CC3)cc2)cnc2ccnn12,[M+H]+,287636,287638,351.18155,150,75.0,Nc1c(-c2ccc(C3CCC(CC(=O)O)CC3)cc2)cnc2ccnn12,6 +pos,val,4870,POS-C032573,Nc1c(C(=O)N/N=C/c2cccnc2)cnn1-c1ccccc1,[M+H]+,461654,461656,307.13018,71,60.0,Nc1c(C(=O)N/N=C/c2cccnc2)cnn1-c1ccccc1,7 +pos,val,4871,POS-C032577,Nc1c(C(=O)NCC(=O)O)sc2nc3c(cc12)CCCC3,[M+H]+,64154,64156,306.09069,12,20.0,Nc1c(C(=O)NCC(=O)O)sc2nc3c(cc12)CCCC3,7 +pos,val,4872,POS-C032591,Nc1c(CC(=O)O)cccc1C(=O)c1ccccc1,[M+H]+,86398,86400,256.09682,52,20.0,Nc1c(CC(=O)O)cccc1C(=O)c1ccccc1,12 +pos,val,4873,POS-C032598,Nc1c2ccccc2nc2ccccc12,[M+H]+,36143,36145,195.09167,139,20.0,Nc1c2ccccc2nc2ccccc12,12 +pos,val,4874,POS-C032602,Nc1cc(=O)nc(N(Cc2ccccc2)Cc2ccccc2)[nH]1,[M+H]+,211473,211475,307.15534,29,20.0,Nc1cc(=O)nc(N(Cc2ccccc2)Cc2ccccc2)[nH]1,7 +pos,val,4875,POS-C032603,Nc1cc(C(=O)N2CCOCC2)cc(C(=O)N2CCOCC2)c1,[M+H]+,463752,463754,320.16048,14,30.0,Nc1cc(C(=O)N2CCOCC2)cc(C(=O)N2CCOCC2)c1,15 +pos,val,4876,POS-C032605,Nc1cc(C(=O)O)nc2ccccc12,[M+H]+,8085,8087,189.06585,18,20.0,Nc1cc(C(=O)O)nc2ccccc12,7 +pos,val,4877,POS-C032621,Nc1cc(Nc2ccc(S(N)(=O)=O)cc2)ncn1,[M+H]+,1615,1617,266.07062,29,60.0,Nc1cc(Nc2ccc(S(N)(=O)=O)cc2)ncn1,4 +pos,val,4878,POS-C032624,Nc1cc2c(cc1N)C1CC2CN(C(=O)C(F)(F)F)C1,[M+H]+,507372,507374,286.11617,28,60.0,Nc1cc2c(cc1N)C1CC2CN(C(=O)C(F)(F)F)C1,7 +pos,val,4879,POS-C032625,Nc1cc2c3c(c1)C(c1ccccc1)=N[C@@H](NC(=O)c1cccnc1)C(=O)N3CC2,[M+H]+,348699,348701,398.16115,10,60.0,Nc1cc2c3c(c1)C(c1ccccc1)=N[C@@H](NC(=O)c1cnccc1)C(=O)N3CC2,7 +pos,val,4880,POS-C032635,Nc1ccc(-c2ccccc2)cn1,[M+H]+,10556,10558,171.09167,145,20.0,Nc1ncc(-c2ccccc2)cc1,5 +pos,val,4881,POS-C032641,Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1,[M+H]+,19661,19663,296.06169,26,20.0,Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1,3 +pos,val,4882,POS-C032642,Nc1ccc(/C=C/c2cccc(C(=O)O)n2)cc1,[M+H]+,509037,509039,241.09715,17,20.0,Nc1ccc(/C=C/c2nc(C(=O)O)ccc2)cc1,7 +pos,val,4883,POS-C032643,Nc1ccc(C#Cc2cnn3c(C(F)(F)F)cc(-c4ccc(C(F)(F)F)cc4)nc23)cn1,[M+H]+,302450,302452,448.09914,26,20.0,Nc1ncc(C#Cc2c3nc(-c4ccc(C(F)(F)F)cc4)cc(C(F)(F)F)n3nc2)cc1,4 +pos,val,4884,POS-C032652,Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4cnc(C5CC5)nc4)cc23)c1F,[M+H]+,302845,302847,392.13174,3,20.0,Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4cnc(C5CC5)nc4)cc23)c1F,4 +pos,val,4885,POS-C032665,Nc1ccc(S(=O)(=O)NC(=O)c2ccccc2)cc1,[M+H]+,38641,38643,277.06414,53,20.0,Nc1ccc(S(=O)(=O)NC(=O)c2ccccc2)cc1,4 +pos,val,4886,POS-C032709,Nc1cccnc1C(=O)N1CCC(c2nccc(C(F)(F)F)n2)C1,[M+H]+,87557,87559,338.12232,23,60.0,Nc1c(C(=O)N2CCC(c3nccc(C(F)(F)F)n3)C2)nccc1,7 +pos,val,4887,POS-C032714,Nc1ccn([C@@H]2C[C@@H](O)[C@H](CO)O2)c(=O)n1,[M+H]+,441845,441847,228.09788,31,60.0,Nc1nc(=O)n([C@@H]2C[C@@H](O)[C@H](CO)O2)cc1,4 +pos,val,4888,POS-C032727,Nc1n[nH]c(Cl)cc1=O,[M+H]+,424638,424640,146.01156,42,20.0,Nc1n[nH]c(Cl)cc1=O,4 +pos,val,4889,POS-C032734,Nc1nc(-c2ccc(Oc3ccccc3)cc2)c(CC(=O)O)s1,[M+H]+,159662,159664,327.07979,148,60.0,Nc1nc(-c2ccc(Oc3ccccc3)cc2)c(CC(=O)O)s1,4 +pos,val,4890,POS-C032744,Nc1nc(=O)c2[nH]cc(Cc3cccnc3)c2[nH]1,[M+H]+,22834,22836,242.10364,14,20.0,Nc1nc(=O)c2c([nH]1)c(Cc1cnccc1)c[nH]2,7 +pos,val,4891,POS-C032764,Nc1nc(C(=O)O)c(-c2ccccc2)s1,[M+H]+,8290,8292,221.03792,148,20.0,Nc1nc(C(=O)O)c(-c2ccccc2)s1,7 +pos,val,4892,POS-C032767,Nc1nc(C2CC2)ncc1C(=O)Nc1cccc(C(=O)N2CCOCC2)c1,[M+H]+,257364,257366,368.17172,19,30.0,Nc1nc(C2CC2)ncc1C(=O)Nc1cccc(C(=O)N2CCOCC2)c1,7 +pos,val,4893,POS-C032770,Nc1nc(CC(=O)Nc2ccc(CCNC[C@H](O)c3ccccc3)cc2)cs1,[M+H]+,542607,542609,397.16927,43,15.0,Nc1nc(CC(=O)Nc2ccc(CCNC[C@H](O)c3ccccc3)cc2)cs1,9 +pos,val,4894,POS-C032771,Nc1nc(CCC(=O)O)cs1,[M+H]+,430700,430702,173.03792,16,20.0,Nc1nc(CCC(=O)O)cs1,7 +pos,val,4895,POS-C032776,Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F,[M+H]+,446735,446737,304.06072,38,30.0,Nc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3F)c2nc(Cl)n1,12 +pos,val,4896,POS-C032778,Nc1nc(Cl)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1,[M+H]+,2358,2360,286.07014,24,20.0,Nc1c2ncn([C@H]3C[C@H](O)[C@@H](CO)O3)c2nc(Cl)n1,4 +pos,val,4897,POS-C032780,Nc1nc(F)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O,[M+H]+,3186,3188,366.06094,22,15.0,Nc1c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]3O)c2nc(F)n1,12 +pos,val,4898,POS-C032791,Nc1nc(NC2CC2)cc(-c2cccc(Cl)c2Cl)n1,[M+H]+,37817,37819,295.05118,20,45.0,Nc1nc(-c2c(Cl)c(Cl)ccc2)cc(NC2CC2)n1,4 +pos,val,4899,POS-C032794,Nc1nc(NCCNc2ncc(-n3ccnc3)c(-c3ccc(Cl)cc3Cl)n2)ccc1[N+](=O)[O-],[M+H]+,537355,537357,486.0955,41,45.0,Nc1c([N+](=O)[O-])ccc(NCCNc2ncc(-n3ccnc3)c(-c3c(Cl)cc(Cl)cc3)n2)n1,7 +pos,val,4900,POS-C032796,Nc1nc(NCc2ccccc2)nc(-c2ccccc2CO)n1,[M+H]+,523150,523152,308.15059,66,20.0,Nc1nc(NCc2ccccc2)nc(-c2ccccc2CO)n1,4 +pos,val,4901,POS-C032801,Nc1nc(OC(c2ccc(-c3cccc(F)c3)cc2)C(F)(F)F)cc(-c2ccc(C[C@H](N)C(=O)O)cc2)n1,[M+H]+,390823,390825,527.17008,8,60.0,Nc1nc(-c2ccc(C[C@H](N)C(=O)O)cc2)cc(OC(c2ccc(-c3cc(F)ccc3)cc2)C(F)(F)F)n1,3 +pos,val,4902,POS-C032805,Nc1nc(OCc2ccc(CNC(=O)C(F)(F)F)cc2)c2[nH]cnc2n1,[M+H]+,85879,85881,367.11248,66,20.0,Nc1nc(OCc2ccc(CNC(=O)C(F)(F)F)cc2)c2[nH]cnc2n1,4 +pos,val,4903,POS-C032814,Nc1nc(SCc2ccc([N+](=O)[O-])cc2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1,[M+H]+,173436,173438,435.10813,38,30.0,Nc1nc(SCc2ccc([N+](=O)[O-])cc2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1,4 +pos,val,4904,POS-C032815,Nc1nc(SCc2nnc(Nc3ccccc3)s2)nc2sc3c(c12)CCC3,[M+H]+,205182,205184,413.06713,13,20.0,Nc1c2c3c(CCC3)sc2nc(SCc2nnc(Nc3ccccc3)s2)n1,2 +pos,val,4905,POS-C032818,Nc1nc2c(ccc3ccccc32)s1,[M+H]+,20239,20241,201.04809,18,60.0,Nc1nc2c(ccc3ccccc32)s1,4 +pos,val,4906,POS-C032824,Nc1nc2cc(CC[C@H]3C[C@@H](n4ccc5c(N)ncnc54)[C@H](O)[C@@H]3O)ccc2cc1Br,[M+H]+,490032,490034,483.11386,25,45.0,Nc1c(Br)cc2ccc(CC[C@H]3C[C@@H](n4ccc5c(N)ncnc54)[C@H](O)[C@@H]3O)cc2n1,4 +pos,val,4907,POS-C032829,Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12,[M+H]+,54238,54240,286.04901,150,20.0,Nc1nc2c(cc(Cl)cc2)c2nc(-c3ccco3)nn12,7 +pos,val,4908,POS-C032830,Nc1nc2ccc(OC(F)(F)F)cc2s1,[M+H]+,436865,436867,235.01474,44,60.0,Nc1nc2c(cc(OC(F)(F)F)cc2)s1,23 +pos,val,4909,POS-C032835,Nc1ncc(-c2ccnc(Nc3ccncc3)n2)c(CC2CC2)n1,[M+H]+,523392,523394,320.16182,118,60.0,Nc1ncc(-c2nc(Nc3ccncc3)ncc2)c(CC2CC2)n1,5 +pos,val,4910,POS-C032841,Nc1ncc(C(=O)O)cc1-c1ccccc1,[M+H]+,505157,505159,215.0815,144,20.0,Nc1c(-c2ccccc2)cc(C(=O)O)cn1,7 +pos,val,4911,POS-C032844,Nc1ncc(Cc2ccc(OCc3ccccc3)cc2)c(N)n1,[M+H]+,211419,211421,307.15534,71,20.0,Nc1ncc(Cc2ccc(OCc3ccccc3)cc2)c(N)n1,7 +pos,val,4912,POS-C032850,Nc1ncc2c(n1)CCN(C(=O)[C@H]1C[C@@H]1C(F)F)C2,[M+H]+,449752,449754,269.12084,61,60.0,Nc1ncc2CN(C(=O)[C@H]3C[C@@H]3C(F)F)CCc2n1,4 +pos,val,4913,POS-C032861,Nc1nccc(Oc2ccc3c(C(=O)Nc4cccc(C(F)(F)F)c4)cccc3c2)n1,[M+H]+,328088,328090,425.12199,25,45.0,Nc1nccc(Oc2cc3cccc(C(=O)Nc4cccc(C(F)(F)F)c4)c3cc2)n1,5 +pos,val,4914,POS-C032867,Nc1nccnc1C(=O)N1CCCN(C(=O)c2ccccc2)CC1,[M+H]+,177206,177208,326.16115,31,20.0,Nc1nccnc1C(=O)N1CCCN(C(=O)c2ccccc2)CC1,7 +pos,val,4915,POS-C032871,Nc1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,[M+H]+,435879,435881,245.08804,57,20.0,Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cn1,9 +pos,val,4916,POS-C032872,Nc1ncn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1,[M+H]+,501597,501599,229.09313,47,60.0,Nc1nc(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cn1,4 +pos,val,4917,POS-C032874,Nc1ncnc(N[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1[N+](=O)[O-],[M+H]+,441919,441921,288.09386,128,20.0,Nc1c([N+](=O)[O-])c(N[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)ncn1,4 +pos,val,4918,POS-C032881,Nc1ncnc2c1c(-c1cccc(OCc3ccccc3)c1)cn2C1CC(CN2CCC2)C1,[M+H]+,496923,496925,440.24449,34,45.0,Nc1c2c(-c3cc(OCc4ccccc4)ccc3)cn(C3CC(CN4CCC4)C3)c2ncn1,4 +pos,val,4919,POS-C032891,Nc1ncnc2c1ncn2C(C=O)OC(C=O)CO,[M+H]+,1621,1623,266.08838,3,20.0,Nc1c2ncn(C(C=O)OC(C=O)CO)c2ncn1,4 +pos,val,4920,POS-C032893,Nc1ncnc2c1ncn2C1OC(COP(=O)(O)OP(=O)(O)OCC(O)C(O)C(O)C=O)C(O)C1O,[M+H]+,515051,515053,560.07895,30,20.0,Nc1c2ncn(C3OC(COP(=O)(O)OP(=O)(O)OCC(O)C(O)C(O)C=O)C(O)C3O)c2ncn1,4 +pos,val,4921,POS-C032903,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]1O,[M+H]+,4777,4779,348.07036,16,30.0,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]1O,7 +pos,val,4922,POS-C032904,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,[M+H]+,4757,4759,348.07036,9,20.0,Nc1c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2ncn1,31 +pos,val,4923,POS-C032905,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)[C@@H](N)CC(=O)O)[C@@H](O)[C@H]1O,[M+H]+,74519,74521,462.10377,23,60.0,Nc1c2ncn([C@@H]3O[C@H](COS(=O)(=O)NC(=O)[C@@H](N)CC(=O)O)[C@@H](O)[C@H]3O)c2ncn1,4 +pos,val,4924,POS-C032935,Nc1nonc1C(=O)NCCNCc1c(OCc2ccccc2F)ccc2ccccc12,[M+H]+,491811,491813,436.17794,17,20.0,Nc1nonc1C(=O)NCCNCc1c(OCc2ccccc2F)ccc2ccccc12,7 +pos,val,4925,POS-C032938,Nn1c(Cc2ccccc2)nc2sc3c(c2c1=O)CCCC3,[M+H]+,168514,168516,312.11651,54,45.0,Nn1c(Cc2ccccc2)nc2sc3c(c2c1=O)CCCC3,7 +pos,val,4926,POS-C032940,Nn1c(SCC(=O)N(C2CCCCC2)C2CCCCC2)nnc1-c1ccc(Cl)cc1,[M+H]+,344932,344934,448.19324,9,45.0,Nn1c(SCC(=O)N(C2CCCCC2)C2CCCCC2)nnc1-c1ccc(Cl)cc1,7 +pos,val,4927,POS-C032946,O/N=C(/Cc1nc2ccccc2[nH]1)c1cccs1,[M+H]+,37230,37232,258.06956,30,20.0,O/N=C(/Cc1nc2ccccc2[nH]1)c1cccs1,7 +pos,val,4928,POS-C032952,O=C(/C=C/N1C[C@H]2C[C@@H]1CN2c1ccccn1)c1ccccc1O,[M+H]+,249117,249119,322.155,21,20.0,O=C(/C=C/N1C[C@H]2C[C@@H]1CN2c1ccccn1)c1ccccc1O,7 +pos,val,4929,POS-C032953,O=C(/C=C/c1ccc(Br)cc1)N1CCN(Cc2ccc(Cl)cc2)CC1,[M+H]+,281091,281093,419.05203,18,20.0,O=C(/C=C/c1ccc(Br)cc1)N1CCN(Cc2ccc(Cl)cc2)CC1,4 +pos,val,4930,POS-C032957,O=C(/C=C/c1ccc(O)c(O)c1)NCCc1ccc(O)cc1,[M+H]+,467698,467700,300.12303,13,30.0,O=C(/C=C/c1ccc(O)c(O)c1)NCCc1ccc(O)cc1,7 +pos,val,4931,POS-C032962,O=C(/C=C/c1ccc(O)c(O)c1)OC[C@H]1O[C@@H](OCCc2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O,[M+H]+,492690,492692,479.15479,7,60.0,O=C(/C=C/c1cc(O)c(O)cc1)OC[C@H]1O[C@@H](OCCc2cc(O)c(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,4 +pos,val,4932,POS-C032966,O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1[C@@H](O)[C@H](OC2CCCCC2O)O[C@H](CO)[C@H]1O,[M+H]+,324763,324765,441.17552,24,60.0,O=C(/C=C/c1cc(O)c(O)cc1)O[C@@H]1[C@@H](O)[C@H](OC2CCCCC2O)O[C@H](CO)[C@H]1O,7 +pos,val,4933,POS-C032969,O=C(/C=C/c1ccc(O)c(O)c1)O[C@H]1[C@H](O)C[C@](O)(C(=O)O)C[C@H]1OC(=O)/C=C/c1ccc(O)c(O)c1,[M+H]+,376187,376189,517.13405,16,20.0,O=C(/C=C/c1cc(O)c(O)cc1)O[C@H]1[C@H](O)C[C@](O)(C(=O)O)C[C@H]1OC(=O)/C=C/c1cc(O)c(O)cc1,9 +pos,val,4934,POS-C032970,O=C(/C=C/c1ccc(O)c(O)c1)c1ccc(O)c(O)c1O,[M+H]+,84832,84834,289.07066,14,30.0,O=C(/C=C/c1ccc(O)c(O)c1)c1ccc(O)c(O)c1O,4 +pos,val,4935,POS-C032975,O=C(/C=C/c1ccc(O)cc1)CC(=O)/C=C/c1ccc(O)cc1,[M+H]+,478050,478052,309.11213,57,60.0,O=C(/C=C/c1ccc(O)cc1)CC(=O)/C=C/c1ccc(O)cc1,4 +pos,val,4936,POS-C032977,O=C(/C=C/c1ccc(O)cc1)NCC(O)c1ccc(O)cc1,[M+H]+,467646,467648,300.12303,49,20.0,O=C(/C=C/c1ccc(O)cc1)NCC(O)c1ccc(O)cc1,4 +pos,val,4937,POS-C032988,O=C(/C=C/c1ccc(O)cc1)O[C@H]1[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c2=O)O[C@H](CO)[C@@H](O)[C@@H]1O,[M+H]+,415826,415828,757.19744,34,20.0,O=C(/C=C/c1ccc(O)cc1)O[C@H]1[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c2=O)O[C@H](CO)[C@@H](O)[C@@H]1O,4 +pos,val,4938,POS-C032997,O=C(/C=C/c1ccc2ccccc2c1)c1cccnc1,[M+H]+,199445,199447,260.10699,58,60.0,O=C(/C=C/c1cc2ccccc2cc1)c1cnccc1,7 +pos,val,4939,POS-C033000,O=C(/C=C/c1ccccc1)NC(NC(=S)Nc1ccc(Cl)cc1)C(Cl)(Cl)Cl,[M+H]+,201274,201276,461.97627,27,60.0,O=C(/C=C/c1ccccc1)NC(NC(=S)Nc1ccc(Cl)cc1)C(Cl)(Cl)Cl,14 +pos,val,4940,POS-C033001,O=C(/C=C/c1ccccc1)NC(NC(=S)Nc1cccc2cccnc12)C(Cl)(Cl)Cl,[M+H]+,541249,541251,479.02614,26,20.0,O=C(/C=C/c1ccccc1)NC(NC(=S)Nc1c2ncccc2ccc1)C(Cl)(Cl)Cl,7 +pos,val,4941,POS-C033010,O=C(/C=C\Nc1cccc([N+](=O)[O-])c1)c1ccccc1,[M+H]+,84003,84005,269.09207,57,60.0,O=C(/C=C\Nc1cc([N+](=O)[O-])ccc1)c1ccccc1,4 +pos,val,4942,POS-C033011,O=C(/C=C\c1ccc(O)cc1)N[C@@H](Cc1ccc(O)cc1)C(=O)O,[M+H]+,208459,208461,328.11795,12,20.0,O=C(/C=C\c1ccc(O)cc1)N[C@@H](Cc1ccc(O)cc1)C(=O)O,7 +pos,val,4943,POS-C033016,O=C(C(O)C1(O)CCC1)N1CCC(Cc2cc(F)ccc2F)CC1,[M+H]+,475772,475774,340.17188,89,20.0,O=C(C(O)C1(O)CCC1)N1CCC(Cc2c(F)ccc(F)c2)CC1,4 +pos,val,4944,POS-C033025,O=C(C(c1ccccc1)c1ccccc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,[M+H]+,385123,385125,415.20162,26,60.0,O=C(C(c1ccccc1)c1ccccc1)N1CCN(Cc2cc3c(cc2)OCO3)CC1,7 +pos,val,4945,POS-C033037,O=C(C1CC(=O)N(C2CCOCC2)C1)N1CCCC(Oc2cnccn2)C1,[M+H]+,269380,269382,375.20268,12,60.0,O=C(C1CC(=O)N(C2CCOCC2)C1)N1CCCC(Oc2cnccn2)C1,7 +pos,val,4946,POS-C033040,O=C(C1CC(=O)N(c2ccc(F)cc2)C1)N1CCOCC2(CCOCC2)C1,[M+H]+,294538,294540,377.18711,10,20.0,O=C(C1CC(=O)N(c2ccc(F)cc2)C1)N1CCOCC2(CCOCC2)C1,4 +pos,val,4947,POS-C033051,O=C(C1CC1)N1CCN(C(=O)C(c2ccccc2)N2CCc3ccccc32)CC1,[M+H]+,367992,367994,390.2176,150,20.0,O=C(C1CC1)N1CCN(C(=O)C(c2ccccc2)N2CCc3ccccc32)CC1,7 +pos,val,4948,POS-C033061,O=C(C1CC1)N1CCn2c(nnc2C(F)(F)F)C1,[M+H]+,1380,1382,261.09577,25,60.0,O=C(C1CC1)N1CCn2c(nnc2C(F)(F)F)C1,7 +pos,val,4949,POS-C033063,O=C(C1CC12CCNCC2)N1CC2CCC(C1)O2,[M+H]+,77810,77812,251.1754,70,20.0,O=C(C1CC12CCNCC2)N1CC2CCC(C1)O2,7 +pos,val,4950,POS-C033064,O=C(C1CC12CCNCC2)N1CCn2c(nnc2-c2ccccc2)C1,[M+H]+,262778,262780,338.19754,5,20.0,O=C(C1CC12CCNCC2)N1CCn2c(nnc2-c2ccccc2)C1,7 +pos,val,4951,POS-C033080,O=C(C1CCC(F)(F)CC1)N1CCCC1c1nc2ccc(Cl)cc2[nH]1,[M+H]+,215981,215983,368.13357,150,20.0,O=C(C1CCC(F)(F)CC1)N1CCCC1c1nc2c(cc(Cl)cc2)[nH]1,7 +pos,val,4952,POS-C033091,O=C(C1CCCC1)N1CCN(C(=O)C2CC2c2ccc3c(c2)OCO3)CC1,[M+H]+,321785,321787,371.19653,30,60.0,O=C(C1CCCC1)N1CCN(C(=O)C2CC2c2cc3c(cc2)OCO3)CC1,7 +pos,val,4953,POS-C033094,O=C(C1CCCC1)N1CCN=C1SCc1ccc(Cl)cc1,[M+H]+,518648,518650,323.09794,19,20.0,O=C(C1CCCC1)N1CCN=C1SCc1ccc(Cl)cc1,7 +pos,val,4954,POS-C033096,O=C(C1CCCCC1)N1CC(=O)N2CCc3ccccc3C2C1,[M+H]+,263917,263919,313.19105,46,20.0,O=C(C1CCCCC1)N1CC(=O)N2CCc3ccccc3C2C1,12 +pos,val,4955,POS-C033097,O=C(C1CCCCC1)N1CCC(N(c2ccncn2)C2CC2)CC1,[M+H]+,271421,271423,329.23359,29,20.0,O=C(C1CCCCC1)N1CCC(N(c2ccncn2)C2CC2)CC1,7 +pos,val,4956,POS-C033103,O=C(C1CCCCN1S(=O)(=O)c1cccs1)N1CCc2ccccc2C1,[M+H]+,259234,259236,391.11446,13,20.0,O=C(C1CCCCN1S(=O)(=O)c1cccs1)N1CCc2ccccc2C1,7 +pos,val,4957,POS-C033108,O=C(C1CCCCS1(=O)=O)N1CCOCC12CC2,[M+H]+,32428,32430,274.11075,122,20.0,O=C(C1CCCCS1(=O)=O)N1CCOCC12CC2,7 +pos,val,4958,POS-C033110,O=C(C1CCCN(Cc2cncs2)C1)N1CCSCC1,[M+H]+,77106,77108,312.11988,150,20.0,O=C(C1CCCN(Cc2cncs2)C1)N1CCSCC1,7 +pos,val,4959,POS-C033111,O=C(C1CCCN(Cc2nc3c(s2)CCC3)C1)N1CCSCC1,[M+H]+,194877,194879,352.15118,115,20.0,O=C(C1CCCN(Cc2nc3c(s2)CCC3)C1)N1CCSCC1,7 +pos,val,4960,POS-C033120,O=C(C1CCCN(c2nc3cccnc3s2)C1)N1CCN(c2cccc(Cl)c2)CC1,[M+H]+,337154,337156,442.14628,44,60.0,O=C(C1CCCN(c2nc3cccnc3s2)C1)N1CCN(c2cccc(Cl)c2)CC1,7 +pos,val,4961,POS-C033121,O=C(C1CCCN(c2ncccc2C(F)(F)F)C1)N1CCSCC1,[M+H]+,141766,141768,360.13519,20,45.0,O=C(C1CCCN(c2ncccc2C(F)(F)F)C1)N1CCSCC1,7 +pos,val,4962,POS-C033122,O=C(C1CCCN(c2ncnc3c2nc2n3CCCCC2)C1)N1CCCc2ccccc21,[M+H]+,380184,380186,431.25539,8,45.0,O=C(C1CCCN(c2c3nc4CCCCCn4c3ncn2)C1)N1CCCc2ccccc21,6 +pos,val,4963,POS-C033139,O=C(C1CCCc2ccccc21)N1CC(Cn2cc(Br)cn2)C1,[M+H]+,215890,215892,374.08625,55,60.0,O=C(C1CCCc2ccccc21)N1CC(Cn2cc(Br)cn2)C1,4 +pos,val,4964,POS-C033169,O=C(C1CN(Cc2ccc(Cl)cc2Cl)CCO1)N1CCCC1,[M+H]+,141158,141160,343.09746,18,20.0,O=C(C1CN(Cc2ccc(Cl)cc2Cl)CCO1)N1CCCC1,7 +pos,val,4965,POS-C033170,O=C(C1CN(Cc2ccc(F)c(F)c2)CCO1)N1CCOCC1,[M+H]+,141568,141570,327.15148,23,60.0,O=C(C1CN(Cc2ccc(F)c(F)c2)CCO1)N1CCOCC1,8 +pos,val,4966,POS-C033179,O=C(C1CN(c2ncc(Cl)cn2)CCO1)N1CCCCC1,[M+H]+,72995,72997,311.12693,22,45.0,O=C(C1CN(c2ncc(Cl)cn2)CCO1)N1CCCCC1,7 +pos,val,4967,POS-C033187,O=C(C1COc2ccccc2O1)N1CCC(Oc2cccnn2)C1,[M+H]+,168232,168234,328.12918,44,20.0,O=C(C1COc2ccccc2O1)N1CCC(Oc2cccnn2)C1,7 +pos,val,4968,POS-C033201,O=C(CC(c1cccc2ccccc12)n1cccc1)NCCS(=O)(=O)N1CCSCC1,[M+H]+,356837,356839,458.15666,34,20.0,O=C(CC(c1cccc2ccccc12)n1cccc1)NCCS(=O)(=O)N1CCSCC1,4 +pos,val,4969,POS-C033204,O=C(CC(c1ccccc1)c1ccccc1)NCCc1c[nH]c2ccccc12,[M+H]+,375419,375421,369.19614,21,20.0,O=C(CC(c1ccccc1)c1ccccc1)NCCc1c[nH]c2ccccc12,7 +pos,val,4970,POS-C033208,O=C(CC(c1ccccc1)c1ccccc1)Nc1nc2ccccc2s1,[M+H]+,544598,544600,359.12126,4,30.0,O=C(CC(c1ccccc1)c1ccccc1)Nc1nc2ccccc2s1,4 +pos,val,4971,POS-C033217,O=C(CC(c1ccsc1)n1cnnn1)Nc1ccc(Cl)cn1,[M+H]+,36709,36711,335.04763,26,15.0,O=C(CC(c1ccsc1)n1cnnn1)Nc1ccc(Cl)cn1,6 +pos,val,4972,POS-C033218,O=C(CC1(Cn2cccc2)CCCCC1)Nc1ccc2c(c1)OCC(=O)N2,[M+H]+,542864,542866,368.19687,3,20.0,O=C(CC1(Cn2cccc2)CCCCC1)Nc1cc2c(cc1)NC(=O)CO2,7 +pos,val,4973,POS-C033219,O=C(CC1(Cn2cnnn2)CCCCC1)NCCCc1nnc2ccccn12,[M+H]+,269651,269653,383.23023,72,20.0,O=C(CC1(Cn2cnnn2)CCCCC1)NCCCc1nnc2ccccn12,7 +pos,val,4974,POS-C033228,O=C(CC1(n2cccc2)CCOCC1)NCCc1ccccn1,[M+H]+,227578,227580,314.1863,23,20.0,O=C(CC1(n2cccc2)CCOCC1)NCCc1ccccn1,7 +pos,val,4975,POS-C033233,O=C(CC1C(=O)Nc2ccccc21)OC[C@H]1O[C@@H](OCCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,[M+H]+,368470,368472,474.17586,19,15.0,O=C(CC1C(=O)Nc2ccccc21)OC[C@H]1O[C@@H](OCCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,4 +pos,val,4976,POS-C033245,O=C(CC1CC2CCC1C2)NCc1ccccc1CS(=O)(=O)N1CCOCC1,[M+H]+,325793,325795,407.1999,31,20.0,O=C(CC1CC2CCC1C2)NCc1ccccc1CS(=O)(=O)N1CCOCC1,7 +pos,val,4977,POS-C033253,O=C(CC1CCCC1)N1CC(n2c(C3CC3)nc3ccccc32)C1,[M+H]+,294650,294652,324.20704,8,20.0,O=C(CC1CCCC1)N1CC(n2c(C3CC3)nc3ccccc32)C1,7 +pos,val,4978,POS-C033259,O=C(CC1CCCC1)N1CCN(c2ncnc3c2nnn3-c2ccc(Cl)cc2)CC1,[M+H]+,316979,316981,426.18036,11,30.0,O=C(CC1CCCC1)N1CCN(c2ncnc3c2nnn3-c2ccc(Cl)cc2)CC1,4 +pos,val,4979,POS-C033270,O=C(CC1CCCCC1)NCC(O)c1ccc(C(F)(F)F)cc1,[M+H]+,186197,186199,330.16754,77,20.0,O=C(CC1CCCCC1)NCC(O)c1ccc(C(F)(F)F)cc1,4 +pos,val,4980,POS-C033274,O=C(CC1CCCCCC1)N1CCC(O)(C(=O)O)CC1,[M+H]+,114600,114602,284.18563,15,20.0,O=C(CC1CCCCCC1)N1CCC(O)(C(=O)O)CC1,4 +pos,val,4981,POS-C033275,O=C(CC1CCCCO1)NCCc1cccc(C(=O)O)c1,[M+H]+,147333,147335,292.15433,62,20.0,O=C(CC1CCCCO1)NCCc1cc(C(=O)O)ccc1,4 +pos,val,4982,POS-C033281,O=C(CC1CCN(C(=O)Nc2cc(Cl)ccn2)CC1)N1CCCC1,[M+H]+,189464,189466,351.15823,49,20.0,O=C(CC1CCN(C(=O)Nc2nccc(Cl)c2)CC1)N1CCCC1,4 +pos,val,4983,POS-C033285,O=C(CC1CCNC1=O)NC1(c2ccccc2)COC1,[M+H]+,458835,458837,275.13902,117,20.0,O=C(CC1CCNC1=O)NC1(c2ccccc2)COC1,4 +pos,val,4984,POS-C033291,O=C(CC1COc2ccccc2O1)N1CC(n2nc(-c3ccncc3)ccc2=O)C1,[M+H]+,331976,331978,405.15573,150,20.0,O=C(CC1COc2ccccc2O1)N1CC(n2nc(-c3ccncc3)ccc2=O)C1,7 +pos,val,4985,POS-C033298,O=C(CC1NC(=O)c2ccccc2NC1=O)NCCc1c[nH]c2ccc(OCc3ccccc3)cc12,[M+H]+,398126,398128,483.20268,38,20.0,O=C(CC1NC(=O)c2ccccc2NC1=O)NCCc1c[nH]c2c1cc(OCc1ccccc1)cc2,4 +pos,val,4986,POS-C033306,O=C(CC1c2ccccc2Oc2ccccc21)NCc1ccco1,[M+H]+,276981,276983,320.12812,22,15.0,O=C(CC1c2ccccc2Oc2ccccc21)NCc1ccco1,4 +pos,val,4987,POS-C033308,O=C(CCC(=O)N/N=C/c1ccc(Br)s1)NCc1ccccc1,[M+H]+,516537,516539,394.02194,24,60.0,O=C(CCC(=O)N/N=C/c1ccc(Br)s1)NCc1ccccc1,4 +pos,val,4988,POS-C033312,O=C(CCC(=O)N1CCC(Oc2ccc(Br)cn2)C1)c1ccc(Cl)cc1,[M+H]+,244599,244601,437.02621,15,30.0,O=C(CCC(=O)N1CCC(Oc2ccc(Br)cn2)C1)c1ccc(Cl)cc1,4 +pos,val,4989,POS-C033322,O=C(CCC(=O)c1ccccc1)Nc1ccccc1-c1cn2c(n1)CCCC2,[M+H]+,547031,547033,374.1863,10,20.0,O=C(CCC(=O)c1ccccc1)Nc1ccccc1-c1cn2c(n1)CCCC2,7 +pos,val,4990,POS-C033329,O=C(CCC1CCCC1)N1CCCC(Oc2cnccn2)C1,[M+H]+,194299,194301,304.20195,20,20.0,O=C(CCC1CCCC1)N1CCCC(Oc2nccnc2)C1,4 +pos,val,4991,POS-C033339,O=C(CCC1CCCC1)Nc1ncccc1OCc1ccccc1,[M+H]+,292400,292402,325.19105,11,30.0,O=C(CCC1CCCC1)Nc1ncccc1OCc1ccccc1,7 +pos,val,4992,POS-C033358,O=C(CCC1CCNC1)Nc1ccc(OCc2ccncc2)cc1,[M+H]+,480241,480243,326.1863,17,20.0,O=C(CCC1CCNC1)Nc1ccc(OCc2ccncc2)cc1,4 +pos,val,4993,POS-C033361,O=C(CCC1CCNCC1)NC1CC1c1cccc(F)c1,[M+H]+,189598,189600,291.18672,59,60.0,O=C(CCC1CCNCC1)NC1CC1c1cc(F)ccc1,6 +pos,val,4994,POS-C033362,O=C(CCC1CCNCC1)Nc1ccc(-c2ncn[nH]2)cc1,[M+H]+,146308,146310,300.18189,87,20.0,O=C(CCC1CCNCC1)Nc1ccc(-c2ncn[nH]2)cc1,4 +pos,val,4995,POS-C033364,O=C(CCC1Cc2ccccc2NC1=O)NCc1ccc(-n2ccnc2)nc1,[M+H]+,311607,311609,376.1768,53,20.0,O=C(CCC1Cc2ccccc2NC1=O)NCc1cnc(-n2ccnc2)cc1,7 +pos,val,4996,POS-C033389,O=C(CCCCc1ccc2c(c1)OCO2)N1CCCCC1,[M+H]+,191816,191818,290.17507,14,30.0,O=C(CCCCc1ccc2c(c1)OCO2)N1CCCCC1,7 +pos,val,4997,POS-C033392,O=C(CCCN1C(=O)c2ccccc2C1=O)Nc1nccs1,[M+H]+,512510,512512,316.07504,12,30.0,O=C(CCCN1C(=O)c2ccccc2C1=O)Nc1nccs1,7 +pos,val,4998,POS-C033394,O=C(CCCN1CCC(O)(c2ccc(Br)cc2)CC1)c1ccc(F)cc1,[M+H]+,314942,314944,420.0969,35,20.0,O=C(CCCN1CCC(O)(c2ccc(Br)cc2)CC1)c1ccc(F)cc1,15 +pos,val,4999,POS-C033399,O=C(CCCN1CCN(c2ccccn2)CC1)c1ccc(F)cc1,[M+H]+,258316,258318,328.18197,12,30.0,O=C(CCCN1CCN(c2ccccn2)CC1)c1ccc(F)cc1,15 +pos,val,5000,POS-C033407,O=C(CCCOc1ccc(Cl)cc1Cl)NCc1ccncc1,[M+H]+,516566,516568,339.06616,51,20.0,O=C(CCCOc1ccc(Cl)cc1Cl)NCc1ccncc1,7 +pos,val,5001,POS-C033416,O=C(CCCc1ccc2[nH]c(=O)[nH]c2c1)N1CC2(CCC2)c2c(F)cccc21,[M+H]+,545158,545160,380.17688,78,20.0,O=C(CCCc1cc2c(cc1)[nH]c(=O)[nH]2)N1CC2(CCC2)c2c1cccc2F,4 +pos,val,5002,POS-C033419,O=C(CCCc1ccccc1)NCCCc1cc2ccccc2o1,[M+H]+,316400,316402,322.18016,51,60.0,O=C(CCCc1ccccc1)NCCCc1cc2ccccc2o1,7 +pos,val,5003,POS-C033423,O=C(CCCc1ccccc1)Nc1ccc2c(c1)CCC(=O)N2,[M+H]+,252385,252387,309.15975,148,20.0,O=C(CCCc1ccccc1)Nc1ccc2c(c1)CCC(=O)N2,7 +pos,val,5004,POS-C033424,O=C(CCCc1ccccn1)Nc1cnc2ccccc2c1,[M+H]+,206755,206757,292.14444,22,30.0,O=C(CCCc1ccccn1)Nc1cc2ccccc2nc1,7 +pos,val,5005,POS-C033430,O=C(CCCc1nnc2c(=O)n(-c3ccc(Cl)cc3)ccn12)NCCc1c[nH]c2ccccc12,[M+H]+,374895,374897,475.16438,27,20.0,O=C(CCCc1nnc2c(=O)n(-c3ccc(Cl)cc3)ccn12)NCCc1c[nH]c2ccccc12,7 +pos,val,5006,POS-C033431,O=C(CCCl)NCc1ccccc1,[M+H]+,446797,446799,198.06802,21,60.0,O=C(CCCl)NCc1ccccc1,4 +pos,val,5007,POS-C033435,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N[C@@H](Cc1ccccc1)C(=O)O,[M+H]+,486898,486900,396.1554,136,20.0,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N[C@@H](Cc1ccccc1)C(=O)O,7 +pos,val,5008,POS-C033436,O=C(CCCn1cccc1)Nc1nc(-c2cc3c(cc2Cl)NC(=O)C3)cs1,[M+H]+,243008,243010,401.08335,150,20.0,O=C(CCCn1cccc1)Nc1nc(-c2c(Cl)cc3NC(=O)Cc3c2)cs1,4 +pos,val,5009,POS-C033454,O=C(CCN1C[C@H](O)C[C@H]1CO)Nc1ccccc1[N+](=O)[O-],[M+H]+,455044,455046,310.13975,30,60.0,O=C(CCN1C[C@H](O)C[C@H]1CO)Nc1ccccc1[N+](=O)[O-],7 +pos,val,5010,POS-C033459,O=C(CCNC(=O)N1CCN(CCc2ccccc2)CC1)N1CCCCC1,[M+H]+,326725,326727,373.2598,19,20.0,O=C(CCNC(=O)N1CCN(CCc2ccccc2)CC1)N1CCCCC1,7 +pos,val,5011,POS-C033464,O=C(CCNc1cnc2cnccn12)N1CCN(c2ccccn2)CC1,[M+H]+,222549,222551,352.18803,9,20.0,O=C(CCNc1cnc2cnccn12)N1CCN(c2ccccn2)CC1,4 +pos,val,5012,POS-C033465,O=C(CCNc1cnc2cnccn12)NCCN1CCc2ccccc2C1,[M+H]+,293577,293579,365.20844,86,20.0,O=C(CCNc1cnc2cnccn12)NCCN1CCc2ccccc2C1,4 +pos,val,5013,POS-C033491,O=C(CCc1c(Cl)cccc1Cl)N1CC(Cn2ccnn2)C1,[M+H]+,91916,91918,339.07739,39,30.0,O=C(CCc1c(Cl)cccc1Cl)N1CC(Cn2ccnn2)C1,7 +pos,val,5014,POS-C033513,O=C(CCc1ccc2ccccc2n1)NCC(=O)Nc1ccc(Cl)cc1,[M+H]+,277153,277155,368.11603,35,20.0,O=C(CCc1nc2ccccc2cc1)NCC(=O)Nc1ccc(Cl)cc1,7 +pos,val,5015,POS-C033514,O=C(CCc1ccc2ccccc2n1)Nc1cccc2cc[nH]c12,[M+H]+,276596,276598,316.14444,22,30.0,O=C(CCc1nc2ccccc2cc1)Nc1c2[nH]ccc2ccc1,7 +pos,val,5016,POS-C033516,O=C(CCc1cccc(Cl)c1)N(Cc1ccsc1)C1CC1,[M+H]+,170469,170471,320.08704,48,20.0,O=C(CCc1cccc(Cl)c1)N(Cc1ccsc1)C1CC1,7 +pos,val,5017,POS-C033524,O=C(CCc1cccc(Cl)c1)NCCn1cc(-c2ccoc2)cn1,[M+H]+,208912,208914,344.11603,20,20.0,O=C(CCc1cccc(Cl)c1)NCCn1cc(-c2ccoc2)cn1,4 +pos,val,5018,POS-C033527,O=C(CCc1cccc(F)c1F)NC1CCCCNC1=O,[M+H]+,98588,98590,297.14091,27,20.0,O=C(CCc1c(F)c(F)ccc1)NC1CCCCNC1=O,7 +pos,val,5019,POS-C033531,O=C(CCc1ccccc1)N/N=C/c1ccc2cccc(O)c2n1,[M+H]+,533034,533036,320.13935,53,60.0,O=C(CCc1ccccc1)N/N=C/c1ccc2cccc(O)c2n1,7 +pos,val,5020,POS-C033532,O=C(CCc1ccccc1)N/N=C/c1cccc(Cl)c1Cl,[M+H]+,515797,515799,321.05559,28,30.0,O=C(CCc1ccccc1)N/N=C/c1cccc(Cl)c1Cl,7 +pos,val,5021,POS-C033534,O=C(CCc1ccccc1)N1CCC(NC(=O)N2CCC3(CCO3)CC2)CC1,[M+H]+,345736,345738,386.24382,93,20.0,O=C(CCc1ccccc1)N1CCC(NC(=O)N2CCC3(CCO3)CC2)CC1,7 +pos,val,5022,POS-C033539,O=C(CCc1ccccc1)N1CCCC2(C1)Nc1cccnc1N=C2NC1CCCC1,[M+H]+,495318,495320,418.26014,10,20.0,O=C(CCc1ccccc1)N1CCCC2(C1)Nc1cccnc1N=C2NC1CCCC1,7 +pos,val,5023,POS-C033553,O=C(CCc1ccccc1)Nc1cccc(N2CCCC2=O)c1,[M+H]+,252343,252345,309.15975,5,20.0,O=C(CCc1ccccc1)Nc1cccc(N2CCCC2=O)c1,7 +pos,val,5024,POS-C033559,O=C(CCc1ccccc1)c1c(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O,[M+H]+,552636,552638,583.20213,149,20.0,O=C(CCc1ccccc1)c1c(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O,7 +pos,val,5025,POS-C033565,O=C(CCc1ccccc1F)N(CCc1cccs1)Cc1ccoc1,[M+H]+,538352,538354,358.12715,25,20.0,O=C(CCc1ccccc1F)N(CCc1cccs1)Cc1ccoc1,7 +pos,val,5026,POS-C033566,O=C(CCc1ccccc1F)N1CCN(c2ncc(F)cn2)C(=O)C1,[M+H]+,163844,163846,347.13141,23,20.0,O=C(CCc1ccccc1F)N1CCN(c2ncc(F)cn2)C(=O)C1,4 +pos,val,5027,POS-C033573,O=C(CCc1cn(Cc2ccccc2F)c2ccccc12)N1CCN(c2ccccn2)CC1,[M+H]+,391993,391995,443.22417,9,30.0,O=C(CCc1cn(Cc2ccccc2F)c2ccccc12)N1CCN(c2ccccn2)CC1,11 +pos,val,5028,POS-C033590,O=C(CCc1nc(-c2ccoc2)no1)N1CCCC(O)(C(F)(F)F)CC1,[M+H]+,134049,134051,374.13222,22,30.0,O=C(CCc1nc(-c2cocc2)no1)N1CCCC(O)(C(F)(F)F)CC1,4 +pos,val,5029,POS-C033593,O=C(CCc1nc(=O)c2ccccc2[nH]1)NCCc1ccco1,[M+H]+,167762,167764,312.13427,111,20.0,O=C(CCc1nc(=O)c2ccccc2[nH]1)NCCc1ccco1,7 +pos,val,5030,POS-C033599,O=C(CCc1nc2ccccc2c(=O)[nH]1)N1CCCN(CCCc2ccccc2)CC1,[M+H]+,379926,379928,419.24415,52,20.0,O=C(CCc1nc2ccccc2c(=O)[nH]1)N1CCCN(CCCc2ccccc2)CC1,4 +pos,val,5031,POS-C033603,O=C(CCc1nnc(-c2ccc(Cl)cc2)o1)N1CCC(Cn2ccnn2)CC1,[M+H]+,255039,255041,401.14873,22,20.0,O=C(CCc1nnc(-c2ccc(Cl)cc2)o1)N1CCC(Cn2ccnn2)CC1,4 +pos,val,5032,POS-C033617,O=C(CCn1cc(Br)cn1)NC12CC3CC(CC(C3)C1)C2,[M+H]+,463798,463800,352.1019,6,20.0,O=C(CCn1cc(Br)cn1)NC12CC3CC(CC(C3)C1)C2,4 +pos,val,5033,POS-C033623,O=C(CCn1ccc2ccccc21)NC(Cc1ccccc1)c1nc2ccccc2[nH]1,[M+H]+,550893,550895,409.20229,51,45.0,O=C(CCn1ccc2ccccc21)NC(Cc1ccccc1)c1nc2ccccc2[nH]1,7 +pos,val,5034,POS-C033624,O=C(CCn1ccc2cccnc21)N[C@@H]1CC(Cn2cccn2)C[C@H]1O,[M+H]+,535191,535193,354.19245,45,20.0,O=C(CCn1ccc2c1nccc2)N[C@@H]1CC(Cn2cccn2)C[C@H]1O,7 +pos,val,5035,POS-C033627,O=C(CCn1ccnc1)N1CCCC(c2nc3ccccc3s2)C1,[M+H]+,219356,219358,341.14306,36,60.0,O=C(CCn1ccnc1)N1CCCC(c2nc3ccccc3s2)C1,4 +pos,val,5036,POS-C033633,O=C(CCn1cnc2sccc2c1=O)N1CCC(CO)C1,[M+H]+,69093,69095,308.10634,16,30.0,O=C(CCn1cnc2c(ccs2)c1=O)N1CCC(CO)C1,4 +pos,val,5037,POS-C033638,O=C(CCn1cnnn1)Nc1nc(-c2cccs2)cs1,[M+H]+,10912,10914,307.04303,120,20.0,O=C(CCn1cnnn1)Nc1nc(-c2cccs2)cs1,4 +pos,val,5038,POS-C033650,O=C(CN1C(=O)CCC1=O)N1CCN(c2nc3c(F)cccc3s2)CC1,[M+H]+,167009,167011,377.10782,29,60.0,O=C(CN1C(=O)CCC1=O)N1CCN(c2nc3c(F)cccc3s2)CC1,7 +pos,val,5039,POS-C033655,O=C(CN1C(=O)NC2(CCCC2)C1=O)N[C@@H]1c2ccccc2C[C@@H]1O,[M+H]+,221551,221553,344.16048,19,15.0,O=C(CN1C(=O)NC2(CCCC2)C1=O)N[C@@H]1c2ccccc2C[C@@H]1O,4 +pos,val,5040,POS-C033656,O=C(CN1C(=O)NC2(CCCCC2)C1=O)Nc1cccc(-c2cn[nH]c2)c1,[M+H]+,257374,257376,368.17172,111,20.0,O=C(CN1C(=O)NC2(CCCCC2)C1=O)Nc1cccc(-c2c[nH]nc2)c1,7 +pos,val,5041,POS-C033658,O=C(CN1C(=O)c2cccc3cccc1c23)NCc1cccnc1,[M+H]+,240305,240307,318.1237,88,20.0,O=C(CN1C(=O)c2cccc3cccc1c23)NCc1cccnc1,7 +pos,val,5042,POS-C033661,O=C(CN1C(=O)c2ccccc2C1=O)NCCc1ccccc1,[M+H]+,204182,204184,309.12337,24,30.0,O=C(CN1C(=O)c2ccccc2C1=O)NCCc1ccccc1,4 +pos,val,5043,POS-C033663,O=C(CN1C(=O)c2ccccc2C1=O)Nc1ccc2c(c1)OCO2,[M+H]+,156967,156969,325.0819,20,60.0,O=C(CN1C(=O)c2ccccc2C1=O)Nc1ccc2c(c1)OCO2,7 +pos,val,5044,POS-C033672,O=C(CN1CCC(Nc2cc(C(F)(F)F)ncn2)CC1)N1CCCCCC1,[M+H]+,234612,234614,386.21622,29,60.0,O=C(CN1CCC(Nc2cc(C(F)(F)F)ncn2)CC1)N1CCCCCC1,7 +pos,val,5045,POS-C033674,O=C(CN1CCC(O)CC1)Nc1ccc(Oc2ccc3c(c2)CCC(c2ccccc2)O3)nc1,[M+H]+,392714,392716,460.22308,10,20.0,O=C(CN1CCC(O)CC1)Nc1cnc(Oc2cc3c(cc2)OC(c2ccccc2)CC3)cc1,5 +pos,val,5046,POS-C033681,O=C(CN1CCC(c2ncn[nH]2)CC1)N1CCCCC1,[M+H]+,78770,78772,278.19754,8,30.0,O=C(CN1CCC(c2ncn[nH]2)CC1)N1CCCCC1,7 +pos,val,5047,POS-C033692,O=C(CN1CCCC1)Nc1nc(-c2ccc(Cl)cc2)cs1,[M+H]+,92201,92203,322.07754,7,20.0,O=C(CN1CCCC1)Nc1nc(-c2ccc(Cl)cc2)cs1,7 +pos,val,5048,POS-C033694,O=C(CN1CCCC1c1ccn[nH]1)NC1C2CC3CC(C2)CC1C3,[M+H]+,271408,271410,329.23359,23,45.0,O=C(CN1CCCC1c1ccn[nH]1)NC1C2CC3CC(C2)CC1C3,7 +pos,val,5049,POS-C033705,O=C(CN1CCCCCC1)Nc1ccc(NC(=O)Cn2nc3ccccn3c2=O)cc1,[M+H]+,341412,341414,423.21391,20,60.0,O=C(CN1CCCCCC1)Nc1ccc(NC(=O)Cn2nc3ccccn3c2=O)cc1,7 +pos,val,5050,POS-C033707,O=C(CN1CCCCCC1=O)NC1CCN(c2ncc[nH]c2=O)C1,[M+H]+,151671,151673,334.18737,35,20.0,O=C(CN1CCCCCC1=O)NC1CCN(c2ncc[nH]c2=O)C1,7 +pos,val,5051,POS-C033710,O=C(CN1CCCN(c2ccnc(Cc3ccc(F)cc3)n2)CC1)N1CCCC1,[M+H]+,342980,342982,398.23506,12,20.0,O=C(CN1CCCN(c2nc(Cc3ccc(F)cc3)ncc2)CC1)N1CCCC1,7 +pos,val,5052,POS-C033714,O=C(CN1CCN(C(=O)NCc2cccnc2-n2ccnc2)CC1)N1CCCC1,[M+H]+,298347,298349,398.2299,103,20.0,O=C(CN1CCN(C(=O)NCc2c(-n3ccnc3)nccc2)CC1)N1CCCC1,4 +pos,val,5053,POS-C033717,O=C(CN1CCN(C(=O)[C@H]2C[C@@H]2c2ccsc2)CC1)N1CCOCC1,[M+H]+,233322,233324,364.16894,85,20.0,O=C(CN1CCN(C(=O)[C@H]2C[C@@H]2c2cscc2)CC1)N1CCOCC1,7 +pos,val,5054,POS-C033719,O=C(CN1CCN(CC(O)C2CC2)CC1)N1CCCCCC1,[M+H]+,197804,197806,310.2489,15,20.0,O=C(CN1CCN(CC(O)C2CC2)CC1)N1CCCCCC1,7 +pos,val,5055,POS-C033722,O=C(CN1CCN(Cc2nc(-c3ccc(N4CCCCC4)nc3)no2)CC1)N1CCCC1,[M+H]+,360727,360729,440.27685,64,20.0,O=C(CN1CCN(Cc2nc(-c3ccc(N4CCCCC4)nc3)no2)CC1)N1CCCC1,4 +pos,val,5056,POS-C033727,O=C(CN1CCN(c2ccc(F)cc2)C1=O)NCc1ccccn1,[M+H]+,166975,166977,329.14083,92,20.0,O=C(CN1CCN(c2ccc(F)cc2)C1=O)NCc1ccccn1,7 +pos,val,5057,POS-C033729,O=C(CN1CCN(c2cccc(Cl)c2)C1=O)NC1CCS(=O)(=O)C1,[M+H]+,98430,98432,372.07793,110,20.0,O=C(CN1CCN(c2cc(Cl)ccc2)C1=O)NC1CCS(=O)(=O)C1,4 +pos,val,5058,POS-C033733,O=C(CN1CCN(c2ccccc2)CC1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1,[M+H]+,279748,279750,432.15051,8,45.0,O=C(CN1CCN(c2ccccc2)CC1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1,5 +pos,val,5059,POS-C033742,O=C(CN1CCOC(c2cccc(F)c2)C1)Nc1nccs1,[M+H]+,513308,513310,322.102,83,20.0,O=C(CN1CCOC(c2cc(F)ccc2)C1)Nc1nccs1,7 +pos,val,5060,POS-C033746,O=C(CN1CCOCC1)N1N=C(c2cccc(F)c2)CC1c1cccs1,[M+H]+,251920,251922,374.1333,15,20.0,O=C(CN1CCOCC1)N1N=C(c2cc(F)ccc2)CC1c1cccs1,7 +pos,val,5061,POS-C033757,O=C(CN1N=C(c2ccccc2)c2cc(Cl)ccc2S1(=O)=O)NC1CCCC1,[M+H]+,281461,281463,418.09867,16,30.0,O=C(CN1N=C(c2ccccc2)c2cc(Cl)ccc2S1(=O)=O)NC1CCCC1,4 +pos,val,5062,POS-C033759,O=C(CN1c2cccc3cccc(c23)S1(=O)=O)c1ccccc1,[M+H]+,199487,199489,324.06889,13,20.0,O=C(CN1c2cccc3cccc(c23)S1(=O)=O)c1ccccc1,4 +pos,val,5063,POS-C033761,O=C(CN=S(=O)(c1ccccc1)C(F)(F)F)N1CCCCCC1,[M+H]+,102280,102282,349.11921,19,30.0,O=C(CN=S(=O)(c1ccccc1)C(F)(F)F)N1CCCCCC1,7 +pos,val,5064,POS-C033779,O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@H]1CCN(Cc2ccccc2)C1,[M+H]+,312557,312559,406.17369,13,45.0,O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@H]1CCN(Cc2ccccc2)C1,7 +pos,val,5065,POS-C033796,O=C(CNc1nc(-c2ccccn2)nc2sccc12)NC1CC1,[M+H]+,461991,461993,326.10701,16,20.0,O=C(CNc1c2ccsc2nc(-c2ccccn2)n1)NC1CC1,7 +pos,val,5066,POS-C033806,O=C(COCC(=O)Nc1ccc(Cl)cc1C(=O)O)Nc1cccc(-c2ccoc2)c1,[M+H]+,303973,303975,429.08479,18,15.0,O=C(COCC(=O)Nc1c(C(=O)O)cc(Cl)cc1)Nc1cccc(-c2cocc2)c1,4 +pos,val,5067,POS-C033809,O=C(COCc1ccccc1)N1CCCN(C2CCOC2)CC1,[M+H]+,477218,477220,319.20162,45,20.0,O=C(COCc1ccccc1)N1CCCN(C2CCOC2)CC1,7 +pos,val,5068,POS-C033813,O=C(COCc1ccccn1)NC12CCCC1NCC2,[M+H]+,108265,108267,276.17065,60,60.0,O=C(COCc1ccccn1)NC12CCCC1NCC2,7 +pos,val,5069,POS-C033814,O=C(COc1c(Cl)cc(Cl)cc1Cl)N/N=C/c1ccc[nH]1,[M+H]+,35850,35852,345.99114,19,20.0,O=C(COc1c(Cl)cc(Cl)cc1Cl)N/N=C/c1ccc[nH]1,4 +pos,val,5070,POS-C033823,O=C(COc1ccc(Cl)cc1)N1CCC2CN(c3ccccn3)CC21,[M+H]+,251325,251327,358.13168,56,60.0,O=C(COc1ccc(Cl)cc1)N1CCC2CN(c3ccccn3)CC21,7 +pos,val,5071,POS-C033826,O=C(COc1ccc(Cl)cc1)N1CCN(c2ccc3nnc(-c4ccco4)n3n2)CC1,[M+H]+,306513,306515,439.12799,6,20.0,O=C(COc1ccc(Cl)cc1)N1CCN(c2ccc3nnc(-c4ccco4)n3n2)CC1,7 +pos,val,5072,POS-C033830,O=C(COc1ccc(Cl)cc1)NCC1(c2ccsc2)CCCC1,[M+H]+,216334,216336,350.0976,43,20.0,O=C(COc1ccc(Cl)cc1)NCC1(c2ccsc2)CCCC1,4 +pos,val,5073,POS-C033846,O=C(COc1ccc(Cl)cc1Br)Nc1nccs1,[M+H]+,19745,19747,346.92511,22,30.0,O=C(COc1ccc(Cl)cc1Br)Nc1nccs1,4 +pos,val,5074,POS-C033847,O=C(COc1ccc(Cl)cc1Cl)N1CCC(Oc2ccncn2)C1,[M+H]+,516203,516205,368.05632,116,20.0,O=C(COc1c(Cl)cc(Cl)cc1)N1CCC(Oc2ncncc2)C1,4 +pos,val,5075,POS-C033855,O=C(COc1ccc(F)cc1)N1CCCC1c1nc(-c2ccc(F)cc2F)no1,[M+H]+,275281,275283,404.12165,27,60.0,O=C(COc1ccc(F)cc1)N1CCCC1c1nc(-c2ccc(F)cc2F)no1,4 +pos,val,5076,POS-C033863,O=C(COc1ccc(F)cc1)NCC1(c2ccc(F)cc2)CC1,[M+H]+,206062,206064,318.13001,15,30.0,O=C(COc1ccc(F)cc1)NCC1(c2ccc(F)cc2)CC1,4 +pos,val,5077,POS-C033868,O=C(COc1ccc(F)cc1)Nc1cnn(C2CCOCC2)c1,[M+H]+,517745,517747,320.1405,125,20.0,O=C(COc1ccc(F)cc1)Nc1cnn(C2CCOCC2)c1,7 +pos,val,5078,POS-C033877,O=C(COc1ccc2c(c1)OCO2)Nc1cc(N2CCN(c3ccccc3)CC2)ncn1,[M+H]+,352852,352854,434.18228,52,60.0,O=C(COc1ccc2c(c1)OCO2)Nc1cc(N2CCN(c3ccccc3)CC2)ncn1,7 +pos,val,5079,POS-C033886,O=C(COc1ccc2ccccc2c1)NNC(=O)C1CCCC1,[M+H]+,217469,217471,313.15467,26,60.0,O=C(COc1ccc2ccccc2c1)NNC(=O)C1CCCC1,4 +pos,val,5080,POS-C033890,O=C(COc1cccc(-c2cnc3ccccc3n2)c1)c1ccccc1,[M+H]+,328355,328357,341.12845,7,20.0,O=C(COc1cccc(-c2cnc3ccccc3n2)c1)c1ccccc1,4 +pos,val,5081,POS-C033892,O=C(COc1cccc(Cl)c1)N/N=C/c1ccc2c(c1)OCO2,[M+H]+,515641,515643,333.06366,96,20.0,O=C(COc1cccc(Cl)c1)N/N=C/c1ccc2c(c1)OCO2,4 +pos,val,5082,POS-C033893,O=C(COc1cccc(Cl)c1)NCCn1nc2c(cc1=O)CCC2,[M+H]+,170296,170298,348.11095,23,60.0,O=C(COc1cccc(Cl)c1)NCCn1nc2c(cc1=O)CCC2,12 +pos,val,5083,POS-C033899,O=C(COc1cccc2ccccc12)N/N=C/c1cccnc1,[M+H]+,527566,527568,306.1237,56,20.0,O=C(COc1cccc2ccccc12)N/N=C/c1cccnc1,7 +pos,val,5084,POS-C033900,O=C(COc1cccc2ccccc12)Nc1cccc2cccnc12,[M+H]+,303650,303652,329.12845,13,20.0,O=C(COc1cccc2ccccc12)Nc1cccc2cccnc12,4 +pos,val,5085,POS-C033901,O=C(COc1ccccc1)N1CC2CN(S(=O)(=O)c3ccc(F)cc3)CC(C1)O2,[M+H]+,538809,538811,421.1228,41,45.0,O=C(COc1ccccc1)N1CC2CN(S(=O)(=O)c3ccc(F)cc3)CC(C1)O2,4 +pos,val,5086,POS-C033907,O=C(COc1ccccc1)NCC(c1ccccc1)c1c[nH]c2ccccc12,[M+H]+,363712,363714,371.1754,38,20.0,O=C(COc1ccccc1)NCC(c1ccccc1)c1c[nH]c2ccccc12,4 +pos,val,5087,POS-C033908,O=C(COc1ccccc1)NCC1(c2ccccc2)CCCC1,[M+H]+,291009,291011,310.18016,20,20.0,O=C(COc1ccccc1)NCC1(c2ccccc2)CCCC1,7 +pos,val,5088,POS-C033928,O=C(COc1ccccc1F)N1CCCN(C2CCSC2)CC1,[M+H]+,189640,189642,339.1537,90,20.0,O=C(COc1ccccc1F)N1CCCN(C2CCSC2)CC1,7 +pos,val,5089,POS-C033929,O=C(COc1ccccc1F)N1CCN(C(=O)c2cnn3c2CCCC3)CC1,[M+H]+,289141,289143,387.18269,35,20.0,O=C(COc1ccccc1F)N1CCN(C(=O)c2cnn3c2CCCC3)CC1,7 +pos,val,5090,POS-C033930,O=C(COc1ccccc1F)NCC1(c2cccs2)CC1,[M+H]+,126816,126818,306.09585,14,30.0,O=C(COc1ccccc1F)NCC1(c2cccs2)CC1,7 +pos,val,5091,POS-C033934,O=C(COc1ccccc1F)Nc1ccc2c(c1)CN(C(=O)c1cccs1)CC2,[M+H]+,330291,330293,411.11732,47,20.0,O=C(COc1ccccc1F)Nc1ccc2c(c1)CN(C(=O)c1cccs1)CC2,6 +pos,val,5092,POS-C033960,O=C(CSC1CCCC1)NCCn1nc(-c2cccs2)n(C2CC2)c1=O,[M+H]+,231525,231527,393.14134,76,60.0,O=C(CSC1CCCC1)NCCn1nc(-c2cccs2)n(C2CC2)c1=O,7 +pos,val,5093,POS-C033968,O=C(CSCc1ccc(Br)cc1)N1CCOCC1,[M+H]+,44796,44798,330.01579,28,20.0,O=C(CSCc1ccc(Br)cc1)N1CCOCC1,4 +pos,val,5094,POS-C033972,O=C(CSCc1ccccc1)N1CCCN(C2CCSC2)CC1,[M+H]+,235160,235162,351.15593,46,20.0,O=C(CSCc1ccccc1)N1CCCN(C2CCSC2)CC1,4 +pos,val,5095,POS-C033974,O=C(CSCc1ccccc1Cl)N/N=C/c1ccco1,[M+H]+,58829,58831,309.0459,90,20.0,O=C(CSCc1ccccc1Cl)N/N=C/c1ccco1,7 +pos,val,5096,POS-C033978,O=C(CSc1cc(N2CCCC2)ncn1)N1CCc2ccccc21,[M+H]+,219453,219455,341.14306,9,30.0,O=C(CSc1cc(N2CCCC2)ncn1)N1CCc2ccccc21,7 +pos,val,5097,POS-C033980,O=C(CSc1cc(NCc2ccc(Cl)cc2)ncn1)Nc1cc(F)ccc1F,[M+H]+,239809,239811,421.06959,20,20.0,O=C(CSc1cc(NCc2ccc(Cl)cc2)ncn1)Nc1cc(F)ccc1F,4 +pos,val,5098,POS-C033989,O=C(CSc1ccc(-c2ccco2)nn1)c1ccc(F)cc1,[M+H]+,116550,116552,315.0598,145,20.0,O=C(CSc1ccc(-c2ccco2)nn1)c1ccc(F)cc1,8 +pos,val,5099,POS-C033999,O=C(CSc1ccc(F)cc1)N1CC(Cn2ccnc2)C1,[M+H]+,93040,93042,306.10709,36,60.0,O=C(CSc1ccc(F)cc1)N1CC(Cn2ccnc2)C1,4 +pos,val,5100,POS-C034006,O=C(CSc1ccc(N2CCCC2)nn1)Nc1ccc(Cl)cc1,[M+H]+,462259,462261,349.08844,48,60.0,O=C(CSc1ccc(N2CCCC2)nn1)Nc1ccc(Cl)cc1,7 +pos,val,5101,POS-C034008,O=C(CSc1ccc2ccccc2c1)Nc1nncs1,[M+H]+,508907,508909,302.04163,42,30.0,O=C(CSc1ccc2ccccc2c1)Nc1nncs1,4 +pos,val,5102,POS-C034017,O=C(CSc1ccnc2cc(Cl)ccc12)c1ccccc1,[M+H]+,521542,521544,314.04009,27,60.0,O=C(CSc1ccnc2cc(Cl)ccc12)c1ccccc1,7 +pos,val,5103,POS-C034018,O=C(CSc1ccncc1)N1CC2CN(c3ccc(C4CC4)nn3)CC2C1,[M+H]+,483642,483644,382.16961,115,20.0,O=C(CSc1ccncc1)N1CC2CN(c3ccc(C4CC4)nn3)CC2C1,4 +pos,val,5104,POS-C034036,O=C(CSc1nc2c(c(=O)n1-c1ccccc1)SCC2)Nc1ccc(-c2ccccc2)cn1,[M+H]+,373763,373765,473.11004,133,20.0,O=C(CSc1nc2c(SCC2)c(=O)n1-c1ccccc1)Nc1ncc(-c2ccccc2)cc1,4 +pos,val,5105,POS-C034041,O=C(CSc1nc2ccc(N3C(=O)c4ccccc4C3=O)cc2s1)N1CCOCC1,[M+H]+,304372,304374,440.07332,130,20.0,O=C(CSc1nc2c(cc(N3C(=O)c4ccccc4C3=O)cc2)s1)N1CCOCC1,4 +pos,val,5106,POS-C034044,O=C(CSc1nc2ccccc2n1Cc1ccc(Cl)cc1)N/N=C/c1ccccn1,[M+H]+,329034,329036,436.09933,48,20.0,O=C(CSc1nc2ccccc2n1Cc1ccc(Cl)cc1)N/N=C/c1ccccn1,7 +pos,val,5107,POS-C034052,O=C(CSc1nc2ccsc2c(=O)n1-c1ccc(F)cc1)Nc1ncn[nH]1,[M+H]+,116617,116619,403.04417,58,60.0,O=C(CSc1nc2c(scc2)c(=O)n1-c1ccc(F)cc1)Nc1ncn[nH]1,4 +pos,val,5108,POS-C034055,O=C(CSc1ncc(-c2ccccc2)[nH]1)Nc1cccc(Cl)c1,[M+H]+,158912,158914,344.06189,12,30.0,O=C(CSc1ncc(-c2ccccc2)[nH]1)Nc1cccc(Cl)c1,7 +pos,val,5109,POS-C034057,O=C(CSc1ncc(CO)n1Cc1ccc(Cl)cc1)Nc1cccc(Cl)c1,[M+H]+,242521,242523,422.04913,30,60.0,O=C(CSc1ncc(CO)n1Cc1ccc(Cl)cc1)Nc1cccc(Cl)c1,7 +pos,val,5110,POS-C034058,O=C(CSc1ncccn1)N/N=C/c1ccc2c(c1)OCO2,[M+H]+,58242,58244,317.07029,9,15.0,O=C(CSc1ncccn1)N/N=C/c1ccc2c(c1)OCO2,7 +pos,val,5111,POS-C034077,O=C(CSc1nnc(-c2ccccc2F)o1)N1CCCC1,[M+H]+,61273,61275,308.08635,23,30.0,O=C(CSc1nnc(-c2ccccc2F)o1)N1CCCC1,7 +pos,val,5112,POS-C034079,O=C(CSc1nnc(-c2ccco2)o1)Nc1ccc(I)cc1,[M+H]+,55604,55606,427.95604,42,30.0,O=C(CSc1nnc(-c2ccco2)o1)Nc1ccc(I)cc1,7 +pos,val,5113,POS-C034080,O=C(CSc1nnc(-c2ccco2)o1)c1ccc(Cl)s1,[M+H]+,34435,34437,326.96594,28,30.0,O=C(CSc1nnc(-c2ccco2)o1)c1ccc(Cl)s1,7 +pos,val,5114,POS-C034088,O=C(CSc1nnc2ccc3ccccc3n12)N1CCC(c2noc3ccc(F)cc23)CC1,[M+H]+,362312,362314,462.13945,41,60.0,O=C(CSc1nnc2ccc3ccccc3n12)N1CCC(c2noc3c2cc(F)cc3)CC1,7 +pos,val,5115,POS-C034089,O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1,[M+H]+,453170,453172,304.03059,34,60.0,O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1,7 +pos,val,5116,POS-C034091,O=C(CSc1nnc2n1CCN2c1ccc(F)cc1)N1CCCCC1,[M+H]+,179550,179552,362.14453,98,20.0,O=C(CSc1nnc2N(c3ccc(F)cc3)CCn12)N1CCCCC1,9 +pos,val,5117,POS-C034101,O=C(C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)OC1CCCCC1,[M+H]+,378572,378574,438.19111,37,20.0,O=C(C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)OC1CCCCC1,4 +pos,val,5118,POS-C034112,O=C(Cc1c(F)cccc1Cl)N1CC(Cn2ccnc2)C1,[M+H]+,89154,89156,308.09604,22,60.0,O=C(Cc1c(F)cccc1Cl)N1CC(Cn2ccnc2)C1,7 +pos,val,5119,POS-C034116,O=C(Cc1c(F)cccc1Cl)NC1(c2cccs2)CCOCC1,[M+H]+,166102,166104,354.07253,3,20.0,O=C(Cc1c(F)cccc1Cl)NC1(c2cccs2)CCOCC1,0 +pos,val,5120,POS-C034129,O=C(Cc1c[nH]c2ccccc12)N1CCN(S(=O)(=O)c2cccc3nsnc23)CC1,[M+H]+,280699,280701,442.10021,18,30.0,O=C(Cc1c[nH]c2ccccc12)N1CCN(S(=O)(=O)c2cccc3nsnc23)CC1,7 +pos,val,5121,POS-C034130,O=C(Cc1c[nH]c2ccccc12)N1CCc2nc3cc[nH]n3c(=O)c2C1,[M+H]+,244068,244070,348.1455,56,30.0,O=C(Cc1c[nH]c2ccccc12)N1CCc2nc3cc[nH]n3c(=O)c2C1,4 +pos,val,5122,POS-C034135,O=C(Cc1c[nH]c2cccnc12)N[C@@H]1CC(Cn2cccn2)C[C@H]1O,[M+H]+,474859,474861,340.1768,36,30.0,O=C(Cc1c[nH]c2c1nccc2)N[C@@H]1CC(Cn2cccn2)C[C@H]1O,7 +pos,val,5123,POS-C034146,O=C(Cc1cc(-c2ccccc2)on1)N1CCc2ccccc2C1,[M+H]+,481916,481918,319.1441,24,30.0,O=C(Cc1cc(-c2ccccc2)on1)N1CCc2ccccc2C1,4 +pos,val,5124,POS-C034148,O=C(Cc1cc(-c2ccco2)on1)NCc1c(F)cccc1F,[M+H]+,117283,117285,319.08887,48,20.0,O=C(Cc1cc(-c2ccco2)on1)NCc1c(F)cccc1F,4 +pos,val,5125,POS-C034162,O=C(Cc1ccc(Br)cc1)NC1CCN(c2cnsn2)CC1,[M+H]+,94908,94910,381.03792,27,20.0,O=C(Cc1ccc(Br)cc1)NC1CCN(c2nsnc2)CC1,4 +pos,val,5126,POS-C034163,O=C(Cc1ccc(Br)cc1)NCc1ccc(C2CC2)nc1,[M+H]+,165921,165923,345.0597,11,15.0,O=C(Cc1ccc(Br)cc1)NCc1ccc(C2CC2)nc1,4 +pos,val,5127,POS-C034172,O=C(Cc1ccc(Cl)cc1)N1CCN(c2ccc(Cl)cc2)CC1,[M+H]+,528934,528936,349.08689,16,30.0,O=C(Cc1ccc(Cl)cc1)N1CCN(c2ccc(Cl)cc2)CC1,7 +pos,val,5128,POS-C034179,O=C(Cc1ccc(Cl)cc1)NCCOc1ccc(F)cc1,[M+H]+,122504,122506,308.08481,12,20.0,O=C(Cc1ccc(Cl)cc1)NCCOc1ccc(F)cc1,4 +pos,val,5129,POS-C034185,O=C(Cc1ccc(Cl)cc1)Nc1cnc(-c2ccccc2)nc1,[M+H]+,199817,199819,324.08982,14,20.0,O=C(Cc1ccc(Cl)cc1)Nc1cnc(-c2ccccc2)nc1,7 +pos,val,5130,POS-C034192,O=C(Cc1ccc(F)cc1)N1CC(c2nc(-c3ccco3)no2)C1,[M+H]+,159487,159489,328.1092,26,30.0,O=C(Cc1ccc(F)cc1)N1CC(c2nc(-c3ccco3)no2)C1,7 +pos,val,5131,POS-C034197,O=C(Cc1ccc(F)cc1)N1CCN(c2ccc(=O)n(-c3cccc(Cl)c3)n2)CC1,[M+H]+,331059,331061,427.13316,125,20.0,O=C(Cc1ccc(F)cc1)N1CCN(c2ccc(=O)n(-c3cccc(Cl)c3)n2)CC1,6 +pos,val,5132,POS-C034198,O=C(Cc1ccc(F)cc1)N1CCN(c2nc(-c3ccsc3)cs2)CC1,[M+H]+,533267,533269,388.09481,12,45.0,O=C(Cc1ccc(F)cc1)N1CCN(c2nc(-c3cscc3)cs2)CC1,3 +pos,val,5133,POS-C034214,O=C(Cc1ccc(F)cc1F)NC1CN(c2cnccn2)C1,[M+H]+,512801,512803,305.12084,64,45.0,O=C(Cc1ccc(F)cc1F)NC1CN(c2cnccn2)C1,7 +pos,val,5134,POS-C034218,O=C(Cc1ccc(O)cc1)N1CCCC1CC(O)c1ccccc1,[M+H]+,291074,291076,326.17507,41,20.0,O=C(Cc1ccc(O)cc1)N1CCCC1CC(O)c1ccccc1,4 +pos,val,5135,POS-C034226,O=C(Cc1ccc2c(c1)CCO2)Nc1cccc2cccnc12,[M+H]+,241517,241519,305.12845,20,60.0,O=C(Cc1ccc2c(c1)CCO2)Nc1cccc2cccnc12,7 +pos,val,5136,POS-C034234,O=C(Cc1ccc2ccccc2c1)Nc1cccc(Br)c1,[M+H]+,199623,199625,340.03315,7,20.0,O=C(Cc1ccc2ccccc2c1)Nc1cccc(Br)c1,4 +pos,val,5137,POS-C034243,O=C(Cc1cccc(Cl)c1)Nc1n[nH]c2cccc(F)c12,[M+H]+,82174,82176,304.06474,26,30.0,O=C(Cc1cc(Cl)ccc1)Nc1n[nH]c2c1c(F)ccc2,4 +pos,val,5138,POS-C034250,O=C(Cc1cccc(O)c1)N1CCC(C(=O)N2CCOCC2)CC1,[M+H]+,231148,231150,333.18088,54,30.0,O=C(Cc1cc(O)ccc1)N1CCC(C(=O)N2CCOCC2)CC1,4 +pos,val,5139,POS-C034255,O=C(Cc1cccc2ccccc12)NCCn1ccn2nccc12,[M+H]+,246891,246893,319.15534,26,30.0,O=C(Cc1cccc2ccccc12)NCCn1ccn2nccc12,7 +pos,val,5140,POS-C034272,O=C(Cc1ccccc1)NC(c1ccccc1)c1nc2ccccc2[nH]1,[M+H]+,330391,330393,342.16009,16,30.0,O=C(Cc1ccccc1)NC(c1ccccc1)c1nc2ccccc2[nH]1,7 +pos,val,5141,POS-C034287,O=C(Cc1ccccc1Br)N1CCN(c2ccnc(C(F)(F)F)c2)C(=O)C1,[M+H]+,527325,527327,442.03725,30,20.0,O=C(Cc1ccccc1Br)N1CCN(c2ccnc(C(F)(F)F)c2)C(=O)C1,4 +pos,val,5142,POS-C034296,O=C(Cc1ccccc1Cl)NCc1cc(-c2ccco2)on1,[M+H]+,461177,461179,317.06875,20,20.0,O=C(Cc1ccccc1Cl)NCc1cc(-c2ccco2)on1,7 +pos,val,5143,POS-C034313,O=C(Cc1cccnc1)N1CCCCC1c1nc(C2CC2)no1,[M+H]+,181130,181132,313.1659,16,20.0,O=C(Cc1cccnc1)N1CCCCC1c1nc(C2CC2)no1,4 +pos,val,5144,POS-C034316,O=C(Cc1cccnc1)NC1CN(c2ncnc3ccsc23)C1,[M+H]+,462047,462049,326.10701,33,45.0,O=C(Cc1cccnc1)NC1CN(c2ncnc3ccsc23)C1,7 +pos,val,5145,POS-C034321,O=C(Cc1cccs1)N(Cc1ccccc1)Cc1ccccc1,[M+H]+,281069,281071,322.12601,64,20.0,O=C(Cc1cccs1)N(Cc1ccccc1)Cc1ccccc1,4 +pos,val,5146,POS-C034326,O=C(Cc1cccs1)N1CCCCC(c2ccc(F)cc2)C1,[M+H]+,216973,216975,318.13224,23,20.0,O=C(Cc1cccs1)N1CCCCC(c2ccc(F)cc2)C1,4 +pos,val,5147,POS-C034327,O=C(Cc1cccs1)N1CCCCC1c1nncn1CC1CC1,[M+H]+,470065,470067,331.15871,16,20.0,O=C(Cc1cccs1)N1CCCCC1c1nncn1CC1CC1,7 +pos,val,5148,POS-C034330,O=C(Cc1cccs1)N1CCN=C1SCc1ccccc1,[M+H]+,127794,127796,317.07768,8,30.0,O=C(Cc1cccs1)N1CCN=C1SCc1ccccc1,7 +pos,val,5149,POS-C034337,O=C(Cc1cccs1)NCCn1nc(-c2ccco2)ccc1=O,[M+H]+,516512,516514,330.09069,18,30.0,O=C(Cc1cccs1)NCCn1nc(-c2ccco2)ccc1=O,7 +pos,val,5150,POS-C034347,O=C(Cc1ccn(CC(F)(F)F)n1)Nc1ncccc1O,[M+H]+,22512,22514,301.09069,7,60.0,O=C(Cc1nn(CC(F)(F)F)cc1)Nc1c(O)cccn1,7 +pos,val,5151,POS-C034348,O=C(Cc1ccn[nH]1)N1CCC(c2n[nH]c(=O)o2)CC1,[M+H]+,450215,450217,278.12476,22,30.0,O=C(Cc1ccn[nH]1)N1CCC(c2n[nH]c(=O)o2)CC1,4 +pos,val,5152,POS-C034352,O=C(Cc1ccsc1)N1CCN(C(=O)c2cnn3c2CCCC3)CC1,[M+H]+,475672,475674,359.15362,10,15.0,O=C(Cc1ccsc1)N1CCN(C(=O)c2cnn3c2CCCC3)CC1,4 +pos,val,5153,POS-C034359,O=C(Cc1ccsc1)N[C@H]1CCN(C(=O)c2ccc3cc[nH]c3c2)C1,[M+H]+,249445,249447,354.12707,16,20.0,O=C(Cc1cscc1)N[C@H]1CCN(C(=O)c2ccc3cc[nH]c3c2)C1,4 +pos,val,5154,POS-C034377,O=C(Cc1csc(-c2cccc(Br)c2)n1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,[M+H]+,328837,328839,484.0325,42,60.0,O=C(Cc1csc(-c2cc(Br)ccc2)n1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,4 +pos,val,5155,POS-C034386,O=C(Cc1csc(-c2ncccn2)n1)NCc1ccc2c(c1)CC(=O)N2,[M+H]+,202438,202440,366.10192,18,60.0,O=C(Cc1csc(-c2ncccn2)n1)NCc1cc2c(cc1)NC(=O)C2,4 +pos,val,5156,POS-C034405,O=C(Cc1nc(-c2ccccn2)n[nH]1)Nc1cc(F)ccc1F,[M+H]+,455922,455924,316.10044,44,20.0,O=C(Cc1nc(-c2ccccn2)n[nH]1)Nc1cc(F)ccc1F,4 +pos,val,5157,POS-C034406,O=C(Cc1nc(-c2ccccn2)n[nH]1)Nc1ccc(Cl)cc1,[M+H]+,83415,83417,314.08031,22,60.0,O=C(Cc1nc(-c2ccccn2)n[nH]1)Nc1ccc(Cl)cc1,7 +pos,val,5158,POS-C034414,O=C(Cc1noc2ccccc12)NCc1cccnc1-c1cccs1,[M+H]+,477887,477889,350.09577,26,30.0,O=C(Cc1noc2ccccc12)NCc1c(-c2cccs2)nccc1,4 +pos,val,5159,POS-C034421,O=C(Cn1c(=O)ccn(Cc2ccccc2)c1=O)N1CCC(N2CCCC2)C1,[M+H]+,322002,322004,383.20777,80,20.0,O=C(Cn1c(=O)ccn(Cc2ccccc2)c1=O)N1CCC(N2CCCC2)C1,4 +pos,val,5160,POS-C034442,O=C(Cn1c(=O)sc2ccccc21)N1CCN(C(=O)C2CC2)CC1,[M+H]+,175962,175964,346.12199,12,20.0,O=C(Cn1c(=O)sc2ccccc21)N1CCN(C(=O)C2CC2)CC1,4 +pos,val,5161,POS-C034443,O=C(Cn1c(C(F)(F)F)nc2ccccc21)NCc1ccc2c(c1)OCCCO2,[M+H]+,277428,277430,406.1373,24,60.0,O=C(Cn1c(C(F)(F)F)nc2ccccc21)NCc1ccc2c(c1)OCCCO2,7 +pos,val,5162,POS-C034444,O=C(Cn1c(C(F)(F)F)nc2ccccc21)c1ccccc1,[M+H]+,116459,116461,305.08962,9,15.0,O=C(Cn1c(C(F)(F)F)nc2ccccc21)c1ccccc1,7 +pos,val,5163,POS-C034454,O=C(Cn1cc(-c2ccc(F)cc2)cn1)NCc1cncc(-c2ccsc2)c1,[M+H]+,304233,304235,393.11799,54,45.0,O=C(Cn1cc(-c2ccc(F)cc2)cn1)NCc1cc(-c2cscc2)cnc1,4 +pos,val,5164,POS-C034458,O=C(Cn1cc(-c2ccccc2)ncc1=O)NCCn1cccc1,[M+H]+,473154,473156,323.15025,20,60.0,O=C(Cn1cc(-c2ccccc2)ncc1=O)NCCn1cccc1,4 +pos,val,5165,POS-C034462,O=C(Cn1cc(C(=O)c2ccccc2)c(=O)c2cc3c(cc21)OCCO3)Nc1ccc(F)cc1,[M+H]+,383209,383211,459.13508,150,20.0,O=C(Cn1cc(C(=O)c2ccccc2)c(=O)c2cc3c(cc21)OCCO3)Nc1ccc(F)cc1,4 +pos,val,5166,POS-C034463,O=C(Cn1cc(CC2(O)CCC2)nn1)N1CCC(Cc2ccccc2)CC1,[M+H]+,324150,324152,369.2285,55,60.0,O=C(Cn1cc(CC2(O)CCC2)nn1)N1CCC(Cc2ccccc2)CC1,7 +pos,val,5167,POS-C034467,O=C(Cn1ccc(=O)c2ccccc21)NCC1(N2CCOCC2)CCCCC1,[M+H]+,344301,344303,384.22817,14,20.0,O=C(Cn1ccc(=O)c2ccccc21)NCC1(N2CCOCC2)CCCCC1,7 +pos,val,5168,POS-C034473,O=C(Cn1ccc2ccccc21)NC1CCC2OCCOC2C1,[M+H]+,224491,224493,315.17032,74,20.0,O=C(Cn1ccc2ccccc21)NC1CCC2OCCOC2C1,7 +pos,val,5169,POS-C034484,O=C(Cn1cccc1)N1CCC(Oc2ccc3ccccc3n2)C1,[M+H]+,249244,249246,322.155,19,20.0,O=C(Cn1cccc1)N1CCC(Oc2ccc3ccccc3n2)C1,7 +pos,val,5170,POS-C034486,O=C(Cn1cccc1)N1CCC(n2cc(-c3ccccc3)nn2)C1,[M+H]+,214799,214801,322.16624,12,20.0,O=C(Cn1cccc1)N1CCC(n2cc(-c3ccccc3)nn2)C1,7 +pos,val,5171,POS-C034500,O=C(Cn1cnc(-c2ccc(F)cc2)cc1=O)NCCc1c[nH]c2ccccc12,[M+H]+,544697,544699,391.15648,23,20.0,O=C(Cn1cnc(-c2ccc(F)cc2)cc1=O)NCCc1c[nH]c2ccccc12,4 +pos,val,5172,POS-C034513,O=C(Cn1cnc2cc(Cl)ccc2c1=O)NCC1CCCO1,[M+H]+,92153,92155,322.09529,32,60.0,O=C(Cn1cnc2c(ccc(Cl)c2)c1=O)NCC1CCCO1,4 +pos,val,5173,POS-C034514,O=C(Cn1cnc2ccccc21)N1CCC(Oc2cnccn2)C1,[M+H]+,168952,168954,324.1455,24,45.0,O=C(Cn1cnc2ccccc21)N1CCC(Oc2cnccn2)C1,7 +pos,val,5174,POS-C034515,O=C(Cn1cnc2ccccc21)NCC1Cc2ccccc2CO1,[M+H]+,249414,249416,322.155,124,20.0,O=C(Cn1cnc2ccccc21)NCC1Cc2ccccc2CO1,6 +pos,val,5175,POS-C034526,O=C(Cn1cnc2scc(-c3ccccc3Cl)c2c1=O)c1ccccc1,[M+H]+,273694,273696,381.0459,66,60.0,O=C(Cn1cnc2c(c(-c3ccccc3Cl)cs2)c1=O)c1ccccc1,4 +pos,val,5176,POS-C034540,O=C(Cn1nc(-c2ccccc2F)ccc1=O)N1CCCC1,[M+H]+,126434,126436,302.12993,23,15.0,O=C(Cn1nc(-c2ccccc2F)ccc1=O)N1CCCC1,7 +pos,val,5177,POS-C034544,O=C(Cn1nc(C(=O)N2CCCCC2)c2ccccc21)Nc1nc2ccc(Cl)cc2s1,[M+H]+,331154,331156,454.1099,9,20.0,O=C(Cn1nc(C(=O)N2CCCCC2)c2ccccc21)Nc1nc2c(cc(Cl)cc2)s1,4 +pos,val,5178,POS-C034548,O=C(Cn1nc(C(F)(F)F)c2c1CCCC2)N1CCCc2ccccc21,[M+H]+,251701,251703,364.16312,20,45.0,O=C(Cn1nc(C(F)(F)F)c2c1CCCC2)N1CCCc2ccccc21,4 +pos,val,5179,POS-C034556,O=C(Cn1nc(C2CC2)ccc1=O)NCc1ccc(Cl)cc1,[M+H]+,125638,125640,318.10038,56,20.0,O=C(Cn1nc(C2CC2)ccc1=O)NCc1ccc(Cl)cc1,4 +pos,val,5180,POS-C034557,O=C(Cn1nc(C2CC2)ccc1=O)Nc1cccc2ncccc12,[M+H]+,204703,204705,321.1346,36,60.0,O=C(Cn1nc(C2CC2)ccc1=O)Nc1cccc2ncccc12,7 +pos,val,5181,POS-C034566,O=C(Cn1nc2c(cc1=O)CCCCC2)N[C@@H](Cc1ccccc1)C(=O)O,[M+H]+,289937,289939,370.17613,9,20.0,O=C(Cn1nc2CCCCCc2cc1=O)N[C@@H](Cc1ccccc1)C(=O)O,7 +pos,val,5182,POS-C034569,O=C(Cn1nc2n(c1=O)CCCCC2)NCC(=O)N1CCc2ccccc2C1,[M+H]+,295632,295634,384.20302,87,20.0,O=C(Cn1nc2CCCCCn2c1=O)NCC(=O)N1CCc2ccccc2C1,4 +pos,val,5183,POS-C034573,O=C(Cn1ncc2c(c1=O)N(CC1CC1)C(=O)CS2)Nc1ccccc1C(F)(F)F,[M+H]+,243209,243211,439.10462,10,20.0,O=C(Cn1ncc2c(c1=O)N(CC1CC1)C(=O)CS2)Nc1ccccc1C(F)(F)F,4 +pos,val,5184,POS-C034591,O=C(Cn1nnc(-c2ccccc2)n1)NC1CCc2ncnn2C1,[M+H]+,513461,513463,325.15198,50,20.0,O=C(Cn1nnc(-c2ccccc2)n1)NC1CCc2ncnn2C1,7 +pos,val,5185,POS-C034603,O=C(Cn1nnn(-c2ccccc2)c1=O)N1CCc2ccccc21,[M+H]+,162747,162749,322.12985,24,20.0,O=C(Cn1nnn(-c2ccccc2)c1=O)N1CCc2ccccc21,4 +pos,val,5186,POS-C034605,O=C(Cn1nnnc1-c1ccc(Cl)cc1)Nc1nccs1,[M+H]+,450937,450939,321.03198,34,20.0,O=C(Cn1nnnc1-c1ccc(Cl)cc1)Nc1nccs1,4 +pos,val,5187,POS-C034606,O=C(Cn1nnnc1-c1ccsc1)N1CCC(Cc2ccccc2)CC1,[M+H]+,257478,257480,368.15396,121,20.0,O=C(Cn1nnnc1-c1cscc1)N1CCC(Cc2ccccc2)CC1,4 +pos,val,5188,POS-C034613,O=C(N/N=C/C1CCCCC1)c1ccc(C(=O)N/N=C/C2CCCCC2)o1,[M+H]+,299320,299322,373.22342,39,60.0,O=C(N/N=C/C1CCCCC1)c1ccc(C(=O)N/N=C/C2CCCCC2)o1,6 +pos,val,5189,POS-C034619,O=C(N/N=C/c1ccc(Br)cc1)c1n[nH]c2c1CCCC2,[M+H]+,89092,89094,347.0502,24,60.0,O=C(N/N=C/c1ccc(Br)cc1)c1n[nH]c2c1CCCC2,4 +pos,val,5190,POS-C034620,O=C(N/N=C/c1ccc(Br)s1)C1CCCCC1,[M+H]+,27286,27288,315.01612,14,30.0,O=C(N/N=C/c1ccc(Br)s1)C1CCCCC1,9 +pos,val,5191,POS-C034624,O=C(N/N=C/c1ccc(Cl)s1)c1csc2c1CCCC2,[M+H]+,58994,58996,325.02306,101,20.0,O=C(N/N=C/c1ccc(Cl)s1)c1csc2c1CCCC2,4 +pos,val,5192,POS-C034628,O=C(N/N=C/c1ccc(Sc2ccccn2)o1)c1cccc(F)c1,[M+H]+,521566,521568,342.0707,45,30.0,O=C(N/N=C/c1ccc(Sc2ccccn2)o1)c1cc(F)ccc1,7 +pos,val,5193,POS-C034631,O=C(N/N=C/c1ccc2c(c1)OCO2)c1csc2ccccc12,[M+H]+,156941,156943,325.06414,20,30.0,O=C(N/N=C/c1ccc2c(c1)OCO2)c1csc2ccccc12,7 +pos,val,5194,POS-C034632,O=C(N/N=C/c1cccc(Br)c1)c1ccccn1,[M+H]+,35669,35671,304.008,24,20.0,O=C(N/N=C/c1cccc(Br)c1)c1ccccn1,4 +pos,val,5195,POS-C034639,O=C(N/N=C/c1cccnc1)c1[nH]nc2c1CCc1ccccc1-2,[M+H]+,202320,202322,318.13494,48,60.0,O=C(N/N=C/c1cccnc1)c1[nH]nc2c1CCc1ccccc1-2,7 +pos,val,5196,POS-C034645,O=C(N/N=C/c1cn[nH]c1-c1ccc(Cl)cc1)c1cccs1,[M+H]+,82465,82467,331.04149,33,30.0,O=C(N/N=C/c1cn[nH]c1-c1ccc(Cl)cc1)c1cccs1,4 +pos,val,5197,POS-C034652,O=C(N1CC(Oc2cccnc2)C1)C1(c2cccs2)CCCC1,[M+H]+,217247,217249,329.13182,27,60.0,O=C(N1CC(Oc2cccnc2)C1)C1(c2cccs2)CCCC1,7 +pos,val,5198,POS-C034681,O=C(NC(=S)N(CCO)Cc1ccccc1)c1cccs1,[M+H]+,457281,457283,321.0726,31,20.0,O=C(NC(=S)N(CCO)Cc1ccccc1)c1cccs1,4 +pos,val,5199,POS-C034685,O=C(NC(=S)N1CCOCC1)c1ccc(OCCc2ccccc2)c(Br)c1,[M+H]+,482527,482529,449.0529,9,30.0,O=C(NC(=S)N1CCOCC1)c1ccc(OCCc2ccccc2)c(Br)c1,4 +pos,val,5200,POS-C034686,O=C(NC(=S)N1CCc2ccccc21)c1ccc(Br)o1,[M+H]+,55918,55920,350.97974,36,20.0,O=C(NC(=S)N1CCc2ccccc21)c1ccc(Br)o1,4 +pos,val,5201,POS-C034691,O=C(NC(=S)Nc1ccc(CN2CCOCC2)cc1)c1cccc(Cl)c1Cl,[M+H]+,248064,248066,424.06478,16,20.0,O=C(NC(=S)Nc1ccc(CN2CCOCC2)cc1)c1c(Cl)c(Cl)ccc1,4 +pos,val,5202,POS-C034698,O=C(NC(=S)Nc1ccccc1F)c1ccc2ccccc2c1,[M+H]+,527153,527155,325.08054,7,20.0,O=C(NC(=S)Nc1ccccc1F)c1ccc2ccccc2c1,4 +pos,val,5203,POS-C034703,O=C(NC(=S)Nc1nc(-c2ccccc2)cs1)C1CCC1,[M+H]+,91115,91117,318.07293,23,60.0,O=C(NC(=S)Nc1nc(-c2ccccc2)cs1)C1CCC1,7 +pos,val,5204,POS-C034706,O=C(NC(C(=O)O)c1ccc2c(c1)CCO2)C1CCCO1,[M+H]+,97916,97918,292.11795,15,15.0,O=C(NC(C(=O)O)c1cc2c(cc1)OCC2)C1CCCO1,4 +pos,val,5205,POS-C034720,O=C(NC(CO)Cc1c[nH]c2ccccc12)C1CCc2nccn2C1,[M+H]+,259901,259903,339.18155,80,60.0,O=C(NC(CO)Cc1c[nH]c2ccccc12)C1CCc2nccn2C1,5 +pos,val,5206,POS-C034725,O=C(NC(Cc1c[nH]c2ccccc12)C(=O)O)C1CCS(=O)(=O)C1,[M+H]+,135254,135256,351.10092,114,20.0,O=C(NC(Cc1c[nH]c2ccccc12)C(=O)O)C1CCS(=O)(=O)C1,4 +pos,val,5207,POS-C034726,O=C(NC(Cc1c[nH]c2ccccc12)C(=O)O)c1ccc(F)cc1,[M+H]+,201831,201833,327.11395,28,60.0,O=C(NC(Cc1c[nH]c2ccccc12)C(=O)O)c1ccc(F)cc1,4 +pos,val,5208,POS-C034730,O=C(NC(Cc1cc(=O)[nH]c2ccccc12)C(=O)O)c1ccccc1Cl,[M+H]+,239905,239907,371.07931,23,60.0,O=C(NC(Cc1cc(=O)[nH]c2ccccc12)C(=O)O)c1ccccc1Cl,7 +pos,val,5209,POS-C034733,O=C(NC(Cc1ccccc1)C(=O)O)c1ccc2nc(-n3cccc3)sc2c1,[M+H]+,304331,304333,392.10634,11,15.0,O=C(NC(Cc1ccccc1)C(=O)O)c1cc2c(cc1)nc(-n1cccc1)s2,4 +pos,val,5210,POS-C034746,O=C(NC(c1ccccc1)C1CCCC1)N1CCS(=O)(=O)CC1,[M+H]+,192713,192715,337.15804,23,60.0,O=C(NC(c1ccccc1)C1CCCC1)N1CCS(=O)(=O)CC1,4 +pos,val,5211,POS-C034747,O=C(NC(c1ccccc1)c1ccccc1)C1CC1c1ccccc1,[M+H]+,350363,350365,328.16959,11,30.0,O=C(NC(c1ccccc1)c1ccccc1)C1CC1c1ccccc1,7 +pos,val,5212,POS-C034752,O=C(NC(c1cccs1)C1CCOCC1)c1cncc(F)c1,[M+H]+,130504,130506,321.10675,19,20.0,O=C(NC(c1cccs1)C1CCOCC1)c1cncc(F)c1,7 +pos,val,5213,POS-C034753,O=C(NC1(C(=O)O)CC1)c1cc2c(s1)CCC2,[M+H]+,505610,505612,252.06889,51,20.0,O=C(NC1(C(=O)O)CC1)c1cc2c(CCC2)s1,4 +pos,val,5214,POS-C034773,O=C(NC1(C(F)(F)F)Oc2ccccc2O1)N1CCCC1,[M+H]+,39849,39851,303.0951,24,20.0,O=C(NC1(C(F)(F)F)Oc2ccccc2O1)N1CCCC1,4 +pos,val,5215,POS-C034780,O=C(NC1(c2ccccc2)CC1)c1c(CN2CCC(N3CCCCC3)CC2)c(-c2cccc(C(F)(F)F)c2)nc2cc(Br)ccc12,[M+H]+,499271,499273,691.22539,15,60.0,O=C(NC1(c2ccccc2)CC1)c1c2ccc(Br)cc2nc(-c2cc(C(F)(F)F)ccc2)c1CN1CCC(N2CCCCC2)CC1,3 +pos,val,5216,POS-C034781,O=C(NC1(c2ccccc2)CC1)c1occ2c1CCOC2,[M+H]+,169413,169415,284.12812,21,60.0,O=C(NC1(c2ccccc2)CC1)c1c2CCOCc2co1,7 +pos,val,5217,POS-C034789,O=C(NC12CCCC1NCC2)c1ncc(Br)cn1,[M+H]+,27287,27289,311.0502,112,20.0,O=C(NC12CCCC1NCC2)c1ncc(Br)cn1,4 +pos,val,5218,POS-C034804,O=C(NC1CC1)C(c1ccc(F)cc1)N1CCC(N2CCCC2)C1,[M+H]+,268193,268195,332.21327,18,20.0,O=C(NC1CC1)C(c1ccc(F)cc1)N1CCC(N2CCCC2)C1,7 +pos,val,5219,POS-C034812,O=C(NC1CC1)C1CCCN1C(=O)NCc1cnn(Cc2ccccc2)c1,[M+H]+,295447,295449,368.2081,28,20.0,O=C(NC1CC1)C1CCCN1C(=O)NCc1cn(Cc2ccccc2)nc1,4 +pos,val,5220,POS-C034814,O=C(NC1CC1)C1CCCN1c1ncc(C(F)(F)F)s1,[M+H]+,26441,26443,306.08824,11,20.0,O=C(NC1CC1)C1CCCN1c1ncc(C(F)(F)F)s1,7 +pos,val,5221,POS-C034823,O=C(NC1CC1)C1CN(c2nc(C(F)(F)F)cs2)CCO1,[M+H]+,26415,26417,322.08316,62,60.0,O=C(NC1CC1)C1CN(c2nc(C(F)(F)F)cs2)CCO1,7 +pos,val,5222,POS-C034836,O=C(NC1CC1)c1cccc(OCC2CCCN(C(=O)C3CCC3)C2)c1,[M+H]+,324039,324041,357.21727,21,20.0,O=C(NC1CC1)c1cc(OCC2CCCN(C(=O)C3CCC3)C2)ccc1,7 +pos,val,5223,POS-C034839,O=C(NC1CC2(C1)CC2(F)F)[C@]12CNC[C@H]1COC2,[M+H]+,48459,48461,273.14091,58,60.0,O=C(NC1CC2(C1)CC2(F)F)[C@]12CNC[C@H]1COC2,7 +pos,val,5224,POS-C034840,O=C(NC1CC2(CCOCC2)C1)NC1CC2(CCOCC2)C1,[M+H]+,197028,197030,309.21727,20,60.0,O=C(NC1CC2(CCOCC2)C1)NC1CC2(CCOCC2)C1,4 +pos,val,5225,POS-C034851,O=C(NC1CCC(O)CC1)N1CCN(C(=O)c2ccccn2)CC1,[M+H]+,193329,193331,333.19212,13,20.0,O=C(NC1CCC(O)CC1)N1CCN(C(=O)c2ccccn2)CC1,4 +pos,val,5226,POS-C034855,O=C(NC1CCC(O)CC1)NC1CCN(C(=O)c2ccco2)CC1,[M+H]+,194641,194643,336.19178,24,60.0,O=C(NC1CCC(O)CC1)NC1CCN(C(=O)c2ccco2)CC1,4 +pos,val,5227,POS-C034856,O=C(NC1CCC(O)CC1)c1c(C(F)(F)F)nc2ccccn12,[M+H]+,92534,92536,328.12674,28,20.0,O=C(NC1CCC(O)CC1)c1c(C(F)(F)F)nc2ccccn12,6 +pos,val,5228,POS-C034868,O=C(NC1CCCC1)C1CCN(S(=O)(=O)c2cc(C(=O)N3CCCC3)cs2)CC1,[M+H]+,300258,300260,440.16722,12,20.0,O=C(NC1CCCC1)C1CCN(S(=O)(=O)c2cc(C(=O)N3CCCC3)cs2)CC1,7 +pos,val,5229,POS-C034869,O=C(NC1CCCC1)N1CC(S(=O)(=O)c2ccc(Cl)cc2)C1,[M+H]+,102004,102006,343.08777,18,20.0,O=C(NC1CCCC1)N1CC(S(=O)(=O)c2ccc(Cl)cc2)C1,4 +pos,val,5230,POS-C034871,O=C(NC1CCCC1)N1CCC(c2ccccn2)CC1,[M+H]+,150320,150322,274.19139,150,20.0,O=C(NC1CCCC1)N1CCC(c2ccccn2)CC1,7 +pos,val,5231,POS-C034872,O=C(NC1CCCC1)N1CCCC1c1nc(-c2ccccc2)n[nH]1,[M+H]+,229077,229079,326.19754,9,15.0,O=C(NC1CCCC1)N1CCCC1c1nc(-c2ccccc2)n[nH]1,7 +pos,val,5232,POS-C034874,O=C(NC1CCCC1)c1cc(I)ccc1Cl,[M+H]+,449453,449455,349.98032,12,20.0,O=C(NC1CCCC1)c1cc(I)ccc1Cl,7 +pos,val,5233,POS-C034875,O=C(NC1CCCC1)c1ccc(N2CCCCS2(=O)=O)cc1,[M+H]+,148486,148488,323.14239,90,20.0,O=C(NC1CCCC1)c1ccc(N2CCCCS2(=O)=O)cc1,7 +pos,val,5234,POS-C034877,O=C(NC1CCCC1)c1cnc(-c2ccccc2)o1,[M+H]+,93286,93288,257.12845,91,20.0,O=C(NC1CCCC1)c1cnc(-c2ccccc2)o1,7 +pos,val,5235,POS-C034883,O=C(NC1CCCCC1)C(O)(c1ccccc1)c1ccccc1,[M+H]+,290941,290943,310.18016,28,20.0,O=C(NC1CCCCC1)C(O)(c1ccccc1)c1ccccc1,4 +pos,val,5236,POS-C034891,O=C(NC1CCCCC1)N1CCN(C2CC2)CC1,[M+H]+,79544,79546,252.20704,21,15.0,O=C(NC1CCCCC1)N1CCN(C2CC2)CC1,4 +pos,val,5237,POS-C034895,O=C(NC1CCCCC1)c1cc(-c2ccccc2Cl)on1,[M+H]+,129501,129503,305.10513,10,30.0,O=C(NC1CCCCC1)c1cc(-c2ccccc2Cl)on1,4 +pos,val,5238,POS-C034897,O=C(NC1CCCCC1)c1cc(S(=O)(=O)N2CCOCC2)c[nH]1,[M+H]+,112624,112626,342.1482,20,30.0,O=C(NC1CCCCC1)c1cc(S(=O)(=O)N2CCOCC2)c[nH]1,4 +pos,val,5239,POS-C034907,O=C(NC1CCCCCC1)c1ccc(COCC(F)(F)C(F)F)o1,[M+H]+,145071,145073,352.15303,33,20.0,O=C(NC1CCCCCC1)c1ccc(COCC(F)(F)C(F)F)o1,7 +pos,val,5240,POS-C034919,O=C(NC1CCCN(c2ccccc2F)C1=O)c1cnc2n1CCCC2,[M+H]+,534417,534419,357.17213,39,60.0,O=C(NC1CCCN(c2ccccc2F)C1=O)c1cnc2CCCCn12,7 +pos,val,5241,POS-C034921,O=C(NC1CCCNC1)OCc1ccccc1,[M+H]+,48784,48786,235.1441,19,30.0,O=C(NC1CCCNC1)OCc1ccccc1,4 +pos,val,5242,POS-C034925,O=C(NC1CCCSC1)c1nc(C(F)(F)F)n2ccncc12,[M+H]+,40032,40034,331.08349,9,20.0,O=C(NC1CCCSC1)c1c2cnccn2c(C(F)(F)F)n1,4 +pos,val,5243,POS-C034926,O=C(NC1CCCc2[nH]c(=O)ccc21)C1CCCN1,[M+H]+,73436,73438,262.155,26,15.0,O=C(NC1CCCc2c1ccc(=O)[nH]2)C1CCCN1,4 +pos,val,5244,POS-C034927,O=C(NC1CCCc2c1[nH]c1ccccc21)[C@H](c1ccccc1)n1cnnn1,[M+H]+,309231,309233,373.17713,65,20.0,O=C(NC1CCCc2c1[nH]c1ccccc21)[C@H](c1ccccc1)n1cnnn1,4 +pos,val,5245,POS-C034939,O=C(NC1CCN(C(=O)c2ccccc2F)CC1)c1onc2c1CCCC2,[M+H]+,539213,539215,372.1718,14,60.0,O=C(NC1CCN(C(=O)c2ccccc2F)CC1)c1c2CCCCc2no1,7 +pos,val,5246,POS-C034941,O=C(NC1CCN(C(=O)c2ccncc2)C1)c1ccc2ccccc2n1,[M+H]+,278188,278190,347.15025,15,30.0,O=C(NC1CCN(C(=O)c2ccncc2)C1)c1nc2ccccc2cc1,7 +pos,val,5247,POS-C034943,O=C(NC1CCN(C(=O)c2ccoc2)CC1)C1CCCN1C(=O)c1ccccc1,[M+H]+,339696,339698,396.19178,9,30.0,O=C(NC1CCN(C(=O)c2cocc2)CC1)C1CCCN1C(=O)c1ccccc1,7 +pos,val,5248,POS-C034953,O=C(NC1CCN(CC2CC2)CC1)c1ccn(-c2ccc(F)cc2)n1,[M+H]+,261579,261581,343.19287,30,20.0,O=C(NC1CCN(CC2CC2)CC1)c1nn(-c2ccc(F)cc2)cc1,7 +pos,val,5249,POS-C034956,O=C(NC1CCN(CCc2ccccc2)CC1)c1ccn[nH]1,[M+H]+,187459,187461,299.18664,10,15.0,O=C(NC1CCN(CCc2ccccc2)CC1)c1ccn[nH]1,7 +pos,val,5250,POS-C034957,O=C(NC1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cc(=O)c2cc(F)ccc2o1,[M+H]+,349824,349826,425.15073,11,30.0,O=C(NC1CCN(Cc2cc3c(cc2)OCO3)CC1)c1cc(=O)c2c(ccc(F)c2)o1,4 +pos,val,5251,POS-C034977,O=C(NC1CCN(c2nnc3ccc(C(F)(F)F)cn23)CC1)c1cccc(F)c1,[M+H]+,243323,243325,408.1442,20,20.0,O=C(NC1CCN(c2nnc3ccc(C(F)(F)F)cn23)CC1)c1cccc(F)c1,7 +pos,val,5252,POS-C034987,O=C(NC1CCOC1c1ccc(Cl)c(F)c1)C1CC1c1c(F)cccc1F,[M+H]+,276116,276118,396.09727,37,60.0,O=C(NC1CCOC1c1cc(F)c(Cl)cc1)C1CC1c1c(F)cccc1F,7 +pos,val,5253,POS-C034991,O=C(NC1CCOCC1)N(Cc1ccccn1)Cc1ccco1,[M+H]+,183577,183579,316.16557,27,15.0,O=C(NC1CCOCC1)N(Cc1ccccn1)Cc1ccco1,9 +pos,val,5254,POS-C035001,O=C(NC1CCS(=O)(=O)C1)N1CCC(Cc2ccccc2)CC1,[M+H]+,192701,192703,337.15804,109,20.0,O=C(NC1CCS(=O)(=O)C1)N1CCC(Cc2ccccc2)CC1,4 +pos,val,5255,POS-C035018,O=C(NC1CN(c2ccccn2)C1)c1ccc(C(F)(F)F)nc1,[M+H]+,85823,85825,323.11142,94,20.0,O=C(NC1CN(c2ccccn2)C1)c1ccc(C(F)(F)F)nc1,7 +pos,val,5256,POS-C035023,O=C(NC1CN(c2ccccn2)C1)c1nc2ccccc2s1,[M+H]+,121686,121688,311.09611,18,30.0,O=C(NC1CN(c2ccccn2)C1)c1nc2ccccc2s1,7 +pos,val,5257,POS-C035032,O=C(NC1CN2CCC1CC2)c1cc(Br)cc2[nH]cnc12,[M+H]+,458149,458151,349.06585,50,60.0,O=C(NC1CN2CCC1CC2)c1cc(Br)cc2[nH]cnc12,9 +pos,val,5258,POS-C035043,O=C(NCC#CCN1CCCC1)c1ccc(-c2ccccc2)cc1,[M+H]+,312960,312962,319.18049,3,30.0,O=C(NCC#CCN1CCCC1)c1ccc(-c2ccccc2)cc1,7 +pos,val,5259,POS-C035044,O=C(NCC#CCN1CCCC1)c1ccc(Br)cc1,[M+H]+,94821,94823,321.0597,79,20.0,O=C(NCC#CCN1CCCC1)c1ccc(Br)cc1,7 +pos,val,5260,POS-C035073,O=C(NCC(Cc1cccc(F)c1)N1CCNC1=O)C1CC1,[M+H]+,141931,141933,306.16123,36,20.0,O=C(NCC(Cc1cccc(F)c1)N1CCNC1=O)C1CC1,7 +pos,val,5261,POS-C035074,O=C(NCC(F)(F)F)C1CCN(Cc2noc(-c3ccc(F)cc3)n2)CC1,[M+H]+,170888,170890,387.14387,4,20.0,O=C(NCC(F)(F)F)C1CCN(Cc2noc(-c3ccc(F)cc3)n2)CC1,5 +pos,val,5262,POS-C035090,O=C(NCC(c1ccccc1)c1c[nH]c2ccccc12)c1ccc(Br)o1,[M+H]+,303849,303851,409.05462,43,60.0,O=C(NCC(c1ccccc1)c1c[nH]c2ccccc12)c1ccc(Br)o1,4 +pos,val,5263,POS-C035091,O=C(NCC(c1ccccc1)c1c[nH]c2ccccc12)c1ccc(F)cc1,[M+H]+,348514,348516,359.15542,150,20.0,O=C(NCC(c1ccccc1)c1c[nH]c2ccccc12)c1ccc(F)cc1,4 +pos,val,5264,POS-C035093,O=C(NCC(c1ccccc1)c1c[nH]c2ccccc12)c1ccco1,[M+H]+,305355,305357,331.1441,37,15.0,O=C(NCC(c1ccccc1)c1c[nH]c2ccccc12)c1ccco1,4 +pos,val,5265,POS-C035094,O=C(NCC(c1ccccc1)c1c[nH]c2ccccc12)c1cccs1,[M+H]+,305563,305565,347.12126,26,15.0,O=C(NCC(c1ccccc1)c1c[nH]c2ccccc12)c1cccs1,4 +pos,val,5266,POS-C035115,O=C(NCC(c1ccsc1)n1cccn1)Nc1ccccc1Cl,[M+H]+,122866,122868,347.07279,17,15.0,O=C(NCC(c1ccsc1)n1cccn1)Nc1ccccc1Cl,7 +pos,val,5267,POS-C035122,O=C(NCC1(C(O)c2ccccc2)CC1)c1n[nH]c2c1CCCC2,[M+H]+,480271,480273,326.1863,150,15.0,O=C(NCC1(C(O)c2ccccc2)CC1)c1n[nH]c2c1CCCC2,4 +pos,val,5268,POS-C035128,O=C(NCC1(N2CCCCC2)CCCCC1)N1C2CCC1CC(O)C2,[M+H]+,541146,541148,350.2802,61,45.0,O=C(NCC1(N2CCCCC2)CCCCC1)N1C2CCC1CC(O)C2,7 +pos,val,5269,POS-C035141,O=C(NCC1(N2CCOCC2)CCCCC1)NC1COc2ccccc2C1,[M+H]+,326376,326378,374.24382,13,20.0,O=C(NCC1(N2CCOCC2)CCCCC1)NC1COc2ccccc2C1,7 +pos,val,5270,POS-C035157,O=C(NCC1(O)CCOCC1)Nc1ccccc1C(F)(F)F,[M+H]+,68356,68358,319.1264,28,20.0,O=C(NCC1(O)CCOCC1)Nc1ccccc1C(F)(F)F,4 +pos,val,5271,POS-C035158,O=C(NCC1(O)CCOCC1)c1ccc(-c2ccccc2)cc1,[M+H]+,534553,534555,312.15942,22,15.0,O=C(NCC1(O)CCOCC1)c1ccc(-c2ccccc2)cc1,4 +pos,val,5272,POS-C035166,O=C(NCC1(OCCO)CCCC1)c1ccc2c(c1)OCO2,[M+H]+,147595,147597,308.14925,33,60.0,O=C(NCC1(OCCO)CCCC1)c1ccc2c(c1)OCO2,4 +pos,val,5273,POS-C035198,O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(CCCNCCCO)ccc1Cl,[M+H]+,549891,549893,419.24598,89,60.0,O=C(NCC12CC3CC(CC(C3)C1)C2)c1c(Cl)ccc(CCCNCCCO)c1,4 +pos,val,5274,POS-C035201,O=C(NCC1C2COCC12)C(c1ccccc1)N1CCCCC1=O,[M+H]+,264040,264042,329.18597,50,60.0,O=C(NCC1C2COCC12)C(c1ccccc1)N1CCCCC1=O,4 +pos,val,5275,POS-C035212,O=C(NCC1CC1)C1CCCN(c2ncnc3[nH]ccc23)C1,[M+H]+,146349,146351,300.18189,150,20.0,O=C(NCC1CC1)C1CCCN(c2c3cc[nH]c3ncn2)C1,7 +pos,val,5276,POS-C035222,O=C(NCC1CCCN(C(=O)c2n[nH]c3ccccc3c2=O)C1)c1ccncc1Cl,[M+H]+,307885,307887,426.13274,94,20.0,O=C(NCC1CCCN(C(=O)c2n[nH]c3ccccc3c2=O)C1)c1c(Cl)cncc1,4 +pos,val,5277,POS-C035223,O=C(NCC1CCCN(CC(=O)N2CCc3sccc3C2)C1)C1CCCN1,[M+H]+,301126,301128,391.21622,46,20.0,O=C(NCC1CCCN(CC(=O)N2CCc3c(ccs3)C2)C1)C1CCCN1,4 +pos,val,5278,POS-C035239,O=C(NCC1CCCO1)c1ccc(COc2ccc(Cl)cc2)cc1,[M+H]+,251439,251441,346.12045,21,60.0,O=C(NCC1CCCO1)c1ccc(COc2ccc(Cl)cc2)cc1,7 +pos,val,5279,POS-C035258,O=C(NCC1CCN(C2CCSC2)CC1)Nc1cccs1,[M+H]+,112817,112819,326.13553,23,45.0,O=C(NCC1CCN(C2CCSC2)CC1)Nc1cccs1,7 +pos,val,5280,POS-C035269,O=C(NCC1CCN(Cc2cccs2)CC1)c1cc(=O)[nH]c(C2CC2)n1,[M+H]+,265491,265493,373.16927,25,20.0,O=C(NCC1CCN(Cc2cccs2)CC1)c1cc(=O)[nH]c(C2CC2)n1,6 +pos,val,5281,POS-C035271,O=C(NCC1CCN(c2ccccn2)CC1)Nc1cccs1,[M+H]+,519835,519837,317.14306,24,20.0,O=C(NCC1CCN(c2ccccn2)CC1)Nc1cccs1,7 +pos,val,5282,POS-C035274,O=C(NCC1CCN1Cc1nccs1)c1csc2ccccc12,[M+H]+,168593,168595,344.08858,23,20.0,O=C(NCC1CCN1Cc1nccs1)c1csc2ccccc12,7 +pos,val,5283,POS-C035275,O=C(NCC1CCNC1)c1cc2cc(Cl)ccc2[nH]1,[M+H]+,65252,65254,278.10547,16,20.0,O=C(NCC1CCNC1)c1cc2cc(Cl)ccc2[nH]1,4 +pos,val,5284,POS-C035294,O=C(NCC1[C@H]2CN(C(=O)OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C[C@@H]12)c1ccc2n[nH]nc2c1,[M+H]+,348503,348505,528.14649,18,60.0,O=C(NCC1[C@H]2CN(C(=O)OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C[C@@H]12)c1cc2n[nH]nc2cc1,7 +pos,val,5285,POS-C035310,O=C(NCCC(O)c1ccccc1)c1cccc2ccccc12,[M+H]+,482256,482258,306.14885,13,15.0,O=C(NCCC(O)c1ccccc1)c1cccc2ccccc12,4 +pos,val,5286,POS-C035313,O=C(NCCC1(O)CCC1)NCc1cccnn1,[M+H]+,31565,31567,251.15025,55,20.0,O=C(NCCC1(O)CCC1)NCc1nnccc1,4 +pos,val,5287,POS-C035316,O=C(NCCC1=CCCCC1)C1CCCN(c2ncnc3c2oc2ccccc23)C1,[M+H]+,368905,368907,405.2285,60,60.0,O=C(NCCC1=CCCCC1)C1CCCN(c2ncnc3c2oc2ccccc23)C1,4 +pos,val,5288,POS-C035317,O=C(NCCC1=CCCCC1)c1cccc(C(=O)NCCC2=CCCCC2)c1,[M+H]+,371300,371302,381.25365,65,20.0,O=C(NCCC1=CCCCC1)c1cc(C(=O)NCCC2=CCCCC2)ccc1,7 +pos,val,5289,POS-C035325,O=C(NCCCCN1CCOCC1)c1cc2ccccc2o1,[M+H]+,186751,186753,303.17032,26,45.0,O=C(NCCCCN1CCOCC1)c1cc2ccccc2o1,7 +pos,val,5290,POS-C035329,O=C(NCCCCc1ccccc1)c1ccc(Br)o1,[M+H]+,91839,91841,322.04372,51,20.0,O=C(NCCCCc1ccccc1)c1ccc(Br)o1,4 +pos,val,5291,POS-C035346,O=C(NCCCNC(=O)c1ccccc1F)c1cccs1,[M+H]+,457022,457024,307.0911,17,60.0,O=C(NCCCNC(=O)c1ccccc1F)c1cccs1,7 +pos,val,5292,POS-C035353,O=C(NCCCNC1CCCCC1)c1nc(=O)c2ccccc2[nH]1,[M+H]+,476602,476604,329.1972,14,20.0,O=C(NCCCNC1CCCCC1)c1nc(=O)c2ccccc2[nH]1,7 +pos,val,5293,POS-C035359,O=C(NCCCSc1ccc(F)cc1)Nc1ncccn1,[M+H]+,63859,63861,307.10234,45,20.0,O=C(NCCCSc1ccc(F)cc1)Nc1ncccn1,7 +pos,val,5294,POS-C035364,O=C(NCCCc1ccccc1)NCC1(c2ccc(F)cc2)CC1,[M+H]+,483613,483615,327.18672,39,20.0,O=C(NCCCc1ccccc1)NCC1(c2ccc(F)cc2)CC1,7 +pos,val,5295,POS-C035372,O=C(NCCCc1ccccc1)c1sc2ccccc2c1Cl,[M+H]+,203367,203369,330.07139,67,30.0,O=C(NCCCc1ccccc1)c1sc2ccccc2c1Cl,4 +pos,val,5296,POS-C035373,O=C(NCCCc1cn[nH]c1)c1ccc(-c2ccncc2)c(C#Cc2ccc(F)cc2)c1,[M+H]+,383448,383450,425.17722,4,20.0,O=C(NCCCc1c[nH]nc1)c1cc(C#Cc2ccc(F)cc2)c(-c2ccncc2)cc1,4 +pos,val,5297,POS-C035377,O=C(NCCCn1ccnc1)c1cc(-c2ccco2)on1,[M+H]+,62075,62077,287.11387,30,30.0,O=C(NCCCn1ccnc1)c1noc(-c2ccco2)c1,23 +pos,val,5298,POS-C035379,O=C(NCCCn1ccnc1)c1cccc(Br)c1,[M+H]+,40910,40912,308.0393,18,30.0,O=C(NCCCn1ccnc1)c1cccc(Br)c1,7 +pos,val,5299,POS-C035380,O=C(NCCCn1ccnc1)c1ccccc1Br,[M+H]+,40941,40943,308.0393,15,60.0,O=C(NCCCn1ccnc1)c1ccccc1Br,7 +pos,val,5300,POS-C035391,O=C(NCCN1C(=O)CNC1=O)N1CCC(Cc2ccccc2)CC1,[M+H]+,231706,231708,345.19212,11,15.0,O=C(NCCN1C(=O)CNC1=O)N1CCC(Cc2ccccc2)CC1,7 +pos,val,5301,POS-C035394,O=C(NCCN1CCC(c2cccs2)CC1)Nc1ccccc1F,[M+H]+,224062,224064,348.15404,150,20.0,O=C(NCCN1CCC(c2cccs2)CC1)Nc1ccccc1F,4 +pos,val,5302,POS-C035418,O=C(NCCN1CCOCC1)Nc1nc2ccc(Sc3nnc4ccc(-c5ccc(F)cc5)nn34)cc2s1,[M+H]+,375001,375003,551.14422,10,15.0,O=C(NCCN1CCOCC1)Nc1nc2c(cc(Sc3nnc4ccc(-c5ccc(F)cc5)nn34)cc2)s1,4 +pos,val,5303,POS-C035419,O=C(NCCN1CCOCC1)c1c[nH]c2c(F)cccc2c1=O,[M+H]+,517704,517706,320.1405,63,20.0,O=C(NCCN1CCOCC1)c1c[nH]c2c(F)cccc2c1=O,7 +pos,val,5304,POS-C035424,O=C(NCCN1CCS(=O)(=O)CC1)C1CC(=O)N(c2ccc3c(c2)Cc2ccccc2-3)C1,[M+H]+,494053,494055,454.1795,28,60.0,O=C(NCCN1CCS(=O)(=O)CC1)C1CC(=O)N(c2cc3c(cc2)-c2ccccc2C3)C1,7 +pos,val,5305,POS-C035426,O=C(NCCN1CCc2ccccc2C1)N1CCC(N2CCNC2=O)CC1,[M+H]+,485003,485005,372.2394,21,60.0,O=C(NCCN1CCc2ccccc2C1)N1CCC(N2CCNC2=O)CC1,7 +pos,val,5306,POS-C035462,O=C(NCCOc1ccccc1)NCc1cc(-c2ccco2)cs1,[M+H]+,210456,210458,343.11109,94,20.0,O=C(NCCOc1ccccc1)NCc1cc(-c2ccco2)cs1,4 +pos,val,5307,POS-C035472,O=C(NCC[C@H]1CCCC[C@H]1O)N[C@H]1C[C@@H]1c1ccco1,[M+H]+,152450,152452,293.18597,21,15.0,O=C(NCC[C@H]1CCCC[C@H]1O)N[C@H]1C[C@@H]1c1ccco1,4 +pos,val,5308,POS-C035482,O=C(NCCc1c[nH]c2ccccc12)C1CC(=O)N(c2n[nH]c3cccc(F)c23)C1,[M+H]+,489359,489361,406.16738,73,20.0,O=C(NCCc1c[nH]c2ccccc12)C1CC(=O)N(c2n[nH]c3c2c(F)ccc3)C1,4 +pos,val,5309,POS-C035489,O=C(NCCc1c[nH]c2ccccc12)[C@@H](c1ccccc1)n1cnnn1,[M+H]+,247488,247490,347.16148,72,60.0,O=C(NCCc1c[nH]c2ccccc12)[C@@H](c1ccccc1)n1cnnn1,4 +pos,val,5310,POS-C035493,O=C(NCCc1c[nH]c2ccccc12)c1cc(-c2ccncc2)nc2ccccc12,[M+H]+,373717,373719,393.17099,4,20.0,O=C(NCCc1c[nH]c2ccccc12)c1cc(-c2ccncc2)nc2ccccc12,4 +pos,val,5311,POS-C035504,O=C(NCCc1ccc(-c2cccs2)s1)Nc1ccccc1,[M+H]+,164994,164996,329.07768,39,60.0,O=C(NCCc1ccc(-c2cccs2)s1)Nc1ccccc1,7 +pos,val,5312,POS-C035511,O=C(NCCc1ccc(F)cc1)c1cc2c(nn1)CCOC2,[M+H]+,126532,126534,302.12993,21,20.0,O=C(NCCc1ccc(F)cc1)c1cc2c(nn1)CCOC2,7 +pos,val,5313,POS-C035513,O=C(NCCc1ccc(F)cc1)c1ccc2nnc(C3CC3)n2n1,[M+H]+,164397,164399,326.14116,107,20.0,O=C(NCCc1ccc(F)cc1)c1ccc2nnc(C3CC3)n2n1,7 +pos,val,5314,POS-C035519,O=C(NCCc1ccc(O)cc1)c1ccc2nc(C(F)(F)F)[nH]c2c1,[M+H]+,159197,159199,350.11109,146,20.0,O=C(NCCc1ccc(O)cc1)c1cc2c(cc1)nc(C(F)(F)F)[nH]2,4 +pos,val,5315,POS-C035541,O=C(NCCc1ccccc1)NCCc1ccccc1,[M+H]+,179644,179646,269.16484,13,60.0,O=C(NCCc1ccccc1)NCCc1ccccc1,7 +pos,val,5316,POS-C035549,O=C(NCCc1ccccc1)c1ccccc1NC(=O)C1CC1,[M+H]+,252335,252337,309.15975,49,60.0,O=C(NCCc1ccccc1)c1ccccc1NC(=O)C1CC1,4 +pos,val,5317,POS-C035550,O=C(NCCc1ccccc1)c1cn(-c2cccc(F)c2)nn1,[M+H]+,162006,162008,311.13027,16,20.0,O=C(NCCc1ccccc1)c1cn(-c2cccc(F)c2)nn1,4 +pos,val,5318,POS-C035564,O=C(NCCc1ccncc1)Nc1ccc(Cl)c(Cl)c1,[M+H]+,58696,58698,310.05084,14,60.0,O=C(NCCc1ccncc1)Nc1ccc(Cl)c(Cl)c1,7 +pos,val,5319,POS-C035574,O=C(NCCc1cnc2c(Cl)cnn2c1)N1CC(C2CCCCC2)C1,[M+H]+,230205,230207,362.17421,90,30.0,O=C(NCCc1cn2ncc(Cl)c2nc1)N1CC(C2CCCCC2)C1,4 +pos,val,5320,POS-C035576,O=C(NCCc1cnccn1)NC1CCC(O)CC1,[M+H]+,51483,51485,265.1659,23,20.0,O=C(NCCc1nccnc1)NC1CCC(O)CC1,4 +pos,val,5321,POS-C035583,O=C(NCCc1csc(-c2ccc(C(F)(F)F)cc2)n1)c1ccc(F)cc1,[M+H]+,239346,239348,395.08357,39,20.0,O=C(NCCc1csc(-c2ccc(C(F)(F)F)cc2)n1)c1ccc(F)cc1,4 +pos,val,5322,POS-C035584,O=C(NCCc1csc(-c2ccc(Cl)cc2)n1)c1cccs1,[M+H]+,515650,515652,349.02306,14,20.0,O=C(NCCc1csc(-c2ccc(Cl)cc2)n1)c1cccs1,7 +pos,val,5323,POS-C035598,O=C(NCCc1nc2ccccc2[nH]1)C(c1ccccc1)n1cnnn1,[M+H]+,208131,208133,348.15673,112,20.0,O=C(NCCc1nc2ccccc2[nH]1)C(c1ccccc1)n1cnnn1,4 +pos,val,5324,POS-C035604,O=C(NCCc1nnc2n1CCC2)C1CCOc2ccccc21,[M+H]+,180985,180987,313.1659,38,20.0,O=C(NCCc1nnc2CCCn21)C1CCOc2ccccc21,4 +pos,val,5325,POS-C035609,O=C(NCCn1cc(-c2ccco2)cn1)c1cc2ccccc2o1,[M+H]+,202121,202123,322.11862,13,60.0,O=C(NCCn1cc(-c2ccco2)cn1)c1cc2ccccc2o1,7 +pos,val,5326,POS-C035612,O=C(NCCn1cc(-c2ccncc2)cn1)NCc1cccs1,[M+H]+,132220,132222,328.12266,16,60.0,O=C(NCCn1cc(-c2ccncc2)cn1)NCc1cccs1,7 +pos,val,5327,POS-C035620,O=C(NCCn1ccc(-c2ccncc2)n1)c1ccc(Cl)s1,[M+H]+,85424,85426,333.05714,12,15.0,O=C(NCCn1ccc(-c2ccncc2)n1)c1ccc(Cl)s1,7 +pos,val,5328,POS-C035625,O=C(NCCn1cccc1)C1CCC(Cn2cnc3ccccc3c2=O)CC1,[M+H]+,341102,341104,379.21285,41,60.0,O=C(NCCn1cccc1)C1CCC(Cn2cnc3ccccc3c2=O)CC1,4 +pos,val,5329,POS-C035633,O=C(NCCn1cnc(C2CC2)cc1=O)c1ccc(Cl)cc1,[M+H]+,125611,125613,318.10038,17,30.0,O=C(NCCn1cnc(C2CC2)cc1=O)c1ccc(Cl)cc1,7 +pos,val,5330,POS-C035636,O=C(NCCn1cnc2ccsc2c1=O)C1(c2ccccc2)CCOCC1,[M+H]+,285074,285076,384.13764,10,20.0,O=C(NCCn1cnc2ccsc2c1=O)C1(c2ccccc2)CCOCC1,7 +pos,val,5331,POS-C035645,O=C(NCCn1nc(C(F)(F)F)cc1C1CC1)c1ccsc1,[M+H]+,61064,61066,330.08824,109,20.0,O=C(NCCn1nc(C(F)(F)F)cc1C1CC1)c1ccsc1,7 +pos,val,5332,POS-C035651,O=C(NCCn1ncc2c(=O)n(Cc3cccc(Cl)c3)cnc21)c1cc2ccccc2o1,[M+H]+,348050,348052,448.11709,36,20.0,O=C(NCCn1ncc2c(=O)n(Cc3cccc(Cl)c3)cnc21)c1cc2ccccc2o1,4 +pos,val,5333,POS-C035656,O=C(NCCn1ncc2c(N3CCCCCC3)ncnc21)c1cc(-c2ccccc2)on1,[M+H]+,355336,355338,432.21425,15,60.0,O=C(NCCn1ncc2c(N3CCCCCC3)ncnc21)c1cc(-c2ccccc2)on1,7 +pos,val,5334,POS-C035664,O=C(NC[C@@H](O)c1cccc(Cl)c1)c1cn[nH]c1-c1ccc(Cl)s1,[M+H]+,461145,461147,382.01783,150,20.0,O=C(NC[C@@H](O)c1cc(Cl)ccc1)c1c(-c2ccc(Cl)s2)[nH]nc1,4 +pos,val,5335,POS-C035669,O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cc(NC2COC2)ncn1,[M+H]+,295639,295641,384.20302,63,60.0,O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cc(NC2COC2)ncn1,4 +pos,val,5336,POS-C035670,O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1ccnc(NC2CCC2)c1,[M+H]+,343314,343316,381.2285,150,20.0,O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cc(NC2CCC2)ncc1,4 +pos,val,5337,POS-C035673,O=C(NC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1ccc(Cl)s1,[M+H]+,244951,244953,436.07284,29,20.0,O=C(NC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1ccc(Cl)s1,9 +pos,val,5338,POS-C035678,O=C(NCc1cc(-c2ccc(Cl)cc2)on1)c1ccco1,[M+H]+,82332,82334,303.0531,24,20.0,O=C(NCc1cc(-c2ccc(Cl)cc2)on1)c1ccco1,7 +pos,val,5339,POS-C035680,O=C(NCc1cc(-c2ccccc2)on1)c1ccc2c(c1)OCO2,[M+H]+,200426,200428,323.10263,46,20.0,O=C(NCc1cc(-c2ccccc2)on1)c1ccc2c(c1)OCO2,4 +pos,val,5340,POS-C035684,O=C(NCc1cc(-c2ccsc2)cs1)C1CCOCC1,[M+H]+,97741,97743,308.07735,51,20.0,O=C(NCc1cc(-c2cscc2)cs1)C1CCOCC1,4 +pos,val,5341,POS-C035687,O=C(NCc1cc2ccccc2[nH]1)c1cc[nH]c(=O)c1,[M+H]+,512466,512468,268.10805,16,20.0,O=C(NCc1cc2ccccc2[nH]1)c1cc(=O)[nH]cc1,4 +pos,val,5342,POS-C035693,O=C(NCc1ccc(-c2ccco2)nc1)c1ccccc1Cl,[M+H]+,157326,157328,313.07383,71,20.0,O=C(NCc1ccc(-c2ccco2)nc1)c1ccccc1Cl,7 +pos,val,5343,POS-C035694,O=C(NCc1ccc(-c2ccco2)o1)c1ccccc1Cl,[M+H]+,117244,117246,302.05785,55,20.0,O=C(NCc1ccc(-c2ccco2)o1)c1ccccc1Cl,4 +pos,val,5344,POS-C035701,O=C(NCc1ccc(-c2nc3ccccc3o2)cc1)c1ccc2c(c1)OCCO2,[M+H]+,348212,348214,387.13393,36,20.0,O=C(NCc1ccc(-c2nc3ccccc3o2)cc1)c1ccc2c(c1)OCCO2,4 +pos,val,5345,POS-C035712,O=C(NCc1ccc(Cl)cc1)N1CC(Cn2ccnn2)C1,[M+H]+,65423,65425,306.11161,43,60.0,O=C(NCc1ccc(Cl)cc1)N1CC(Cn2ccnn2)C1,7 +pos,val,5346,POS-C035719,O=C(NCc1ccc(Cl)cc1)NCC1CC(=O)N(Cc2ccc(F)cc2)C1,[M+H]+,284070,284072,390.13791,41,20.0,O=C(NCc1ccc(Cl)cc1)NCC1CC(=O)N(Cc2ccc(F)cc2)C1,4 +pos,val,5347,POS-C035724,O=C(NCc1ccc(Cl)cc1)c1ccc(OCC2CCCO2)nc1,[M+H]+,212527,212529,347.1157,95,20.0,O=C(NCc1ccc(Cl)cc1)c1ccc(OCC2CCCO2)nc1,7 +pos,val,5348,POS-C035729,O=C(NCc1ccc(Cn2ccccc2=O)cc1)N1CCN2CCCCC2C1,[M+H]+,343283,343285,381.2285,71,20.0,O=C(NCc1ccc(Cn2ccccc2=O)cc1)N1CCN2CCCCC2C1,7 +pos,val,5349,POS-C035740,O=C(NCc1ccc(F)cc1)N1CCn2nc(C3CC3)cc2C1,[M+H]+,174920,174922,315.16156,17,45.0,O=C(NCc1ccc(F)cc1)N1CCn2nc(C3CC3)cc2C1,7 +pos,val,5350,POS-C035767,O=C(NCc1ccc2c(c1)CNC2)NC1CCCCC1,[M+H]+,150300,150302,274.19139,31,20.0,O=C(NCc1cc2c(cc1)CNC2)NC1CCCCC1,4 +pos,val,5351,POS-C035770,O=C(NCc1ccc2c(c1)OCO2)C1(c2cccs2)CCCC1,[M+H]+,215523,215525,330.11584,19,20.0,O=C(NCc1ccc2c(c1)OCO2)C1(c2cccs2)CCCC1,7 +pos,val,5352,POS-C035775,O=C(NCc1ccc2c(c1)OCO2)N1CCC(n2nccn2)CC1,[M+H]+,140289,140291,330.15607,28,60.0,O=C(NCc1ccc2c(c1)OCO2)N1CCC(n2nccn2)CC1,4 +pos,val,5353,POS-C035783,O=C(NCc1ccc2c(n1)CCCC2)C1CCN(C(=O)N2CCCC2)CC1,[M+H]+,543946,543948,371.24415,20,20.0,O=C(NCc1nc2c(cc1)CCCC2)C1CCN(C(=O)N2CCCC2)CC1,7 +pos,val,5354,POS-C035809,O=C(NCc1cccc2cc[nH]c12)N1CCC2(C1)OCc1ccccc12,[M+H]+,310997,310999,348.17065,56,20.0,O=C(NCc1c2[nH]ccc2ccc1)N1CCC2(C1)OCc1ccccc12,4 +pos,val,5355,POS-C035814,O=C(NCc1cccc2ccccc12)NCC1CN(c2ccccc2)C(=O)O1,[M+H]+,332780,332782,376.16557,27,20.0,O=C(NCc1cccc2ccccc12)NCC1CN(c2ccccc2)C(=O)O1,4 +pos,val,5356,POS-C035817,O=C(NCc1ccccc1)C(Cc1ccccc1)n1cccc1,[M+H]+,282114,282116,305.16484,36,60.0,O=C(NCc1ccccc1)C(Cc1ccccc1)n1cccc1,4 +pos,val,5357,POS-C035818,O=C(NCc1ccccc1)C1=Cc2cc(Br)ccc2OC=C1,[M+H]+,527219,527221,356.02807,52,45.0,O=C(NCc1ccccc1)C1=Cc2c(ccc(Br)c2)OC=C1,9 +pos,val,5358,POS-C035821,O=C(NCc1ccccc1)C1CCOc2ccccc21,[M+H]+,169396,169398,268.1332,34,30.0,O=C(NCc1ccccc1)C1CCOc2ccccc21,7 +pos,val,5359,POS-C035824,O=C(NCc1ccccc1)N1CCC(Oc2ncccc2Cl)CC1,[M+H]+,216104,216106,346.13168,22,60.0,O=C(NCc1ccccc1)N1CCC(Oc2ncccc2Cl)CC1,4 +pos,val,5360,POS-C035826,O=C(NCc1ccccc1)N1CCOc2ccccc2C1,[M+H]+,171388,171390,283.1441,20,30.0,O=C(NCc1ccccc1)N1CCOc2ccccc2C1,7 +pos,val,5361,POS-C035839,O=C(NCc1ccccc1)c1cc(=O)[nH]c(C2CC2)n1,[M+H]+,90465,90467,270.1237,40,20.0,O=C(NCc1ccccc1)c1cc(=O)[nH]c(C2CC2)n1,4 +pos,val,5362,POS-C035844,O=C(NCc1ccccc1)c1ncn(-c2ccc(Cl)cc2)n1,[M+H]+,118763,118765,313.08506,6,60.0,O=C(NCc1ccccc1)c1ncn(-c2ccc(Cl)cc2)n1,7 +pos,val,5363,POS-C035851,O=C(NCc1ccccc1Cl)C(c1ccccc1)c1ccccc1,[M+H]+,304955,304957,336.11497,40,30.0,O=C(NCc1ccccc1Cl)C(c1ccccc1)c1ccccc1,7 +pos,val,5364,POS-C035860,O=C(NCc1ccccn1)C1COCC(=O)N1Cc1ccccc1,[M+H]+,213752,213754,326.14992,69,20.0,O=C(NCc1ccccn1)C1COCC(=O)N1Cc1ccccc1,7 +pos,val,5365,POS-C035863,O=C(NCc1ccccn1)c1[nH]ncc1I,[M+H]+,9205,9207,328.98938,125,20.0,O=C(NCc1ccccn1)c1c(I)cn[nH]1,12 +pos,val,5366,POS-C035866,O=C(NCc1ccccn1)c1ccc(NS(=O)(=O)c2cccc(Cl)c2)cc1,[M+H]+,240939,240941,402.06737,38,60.0,O=C(NCc1ccccn1)c1ccc(NS(=O)(=O)c2cccc(Cl)c2)cc1,7 +pos,val,5367,POS-C035886,O=C(NCc1cccnc1OCC(F)(F)F)N1CCCC(O)C1,[M+H]+,71136,71138,334.1373,17,20.0,O=C(NCc1c(OCC(F)(F)F)nccc1)N1CCCC(O)C1,7 +pos,val,5368,POS-C035911,O=C(NCc1cccs1)N1CCCC(Oc2ccncn2)C1,[M+H]+,100347,100349,319.12232,51,20.0,O=C(NCc1cccs1)N1CCCC(Oc2ccncn2)C1,4 +pos,val,5369,POS-C035920,O=C(NCc1cccs1)c1cccnc1OC1CCSC1,[M+H]+,457276,457278,321.0726,19,15.0,O=C(NCc1cccs1)c1cccnc1OC1CCSC1,4 +pos,val,5370,POS-C035931,O=C(NCc1ccnc(-n2ccnc2)c1)NCC1CCN(CC(F)(F)F)C1,[M+H]+,182525,182527,383.18017,28,45.0,O=C(NCc1cc(-n2ccnc2)ncc1)NCC1CCN(CC(F)(F)F)C1,7 +pos,val,5371,POS-C035937,O=C(NCc1ccncc1)N1CCC(c2nc3c(s2)CCCC3)CC1,[M+H]+,265831,265833,357.17436,76,60.0,O=C(NCc1ccncc1)N1CCC(c2nc3c(CCCC3)s2)CC1,4 +pos,val,5372,POS-C035939,O=C(NCc1ccncc1)Nc1ccc(S(=O)(=O)N2CC3CCC(C2)O3)cc1,[M+H]+,260519,260521,403.14345,86,45.0,O=C(NCc1ccncc1)Nc1ccc(S(=O)(=O)N2CC3CCC(C2)O3)cc1,4 +pos,val,5373,POS-C035947,O=C(NCc1ccsc1)c1cc(-c2ccc3c(c2)OCO3)n[nH]1,[M+H]+,119416,119418,328.07504,19,60.0,O=C(NCc1cscc1)c1cc(-c2cc3c(cc2)OCO3)n[nH]1,4 +pos,val,5374,POS-C035949,O=C(NCc1cn(-c2ccccc2)nn1)N1CCC2(CCOC2)C1,[M+H]+,184623,184625,328.1768,20,30.0,O=C(NCc1cn(-c2ccccc2)nn1)N1CCC2(CCOC2)C1,7 +pos,val,5375,POS-C035966,O=C(NCc1cnn(Cc2ccccc2)c1)N1CCOCC2(CC2)C1,[M+H]+,265091,265093,341.1972,101,20.0,O=C(NCc1cn(Cc2ccccc2)nc1)N1CCOCC2(CC2)C1,7 +pos,val,5376,POS-C035973,O=C(NCc1csc(-c2ccccc2)n1)NC1CCCC2OCCC12,[M+H]+,261886,261888,358.15837,23,20.0,O=C(NCc1csc(-c2ccccc2)n1)NC1CCCC2OCCC12,7 +pos,val,5377,POS-C035977,O=C(NCc1nc(-c2ccccc2)no1)N1CCCCCC1,[M+H]+,519184,519186,301.1659,20,15.0,O=C(NCc1nc(-c2ccccc2)no1)N1CCCCCC1,4 +pos,val,5378,POS-C035978,O=C(NCc1nc(-c2ccco2)n[nH]1)N1CCC(c2ccccn2)CC1,[M+H]+,219718,219720,353.17205,14,20.0,O=C(NCc1nc(-c2ccco2)n[nH]1)N1CCC(c2ccccn2)CC1,4 +pos,val,5379,POS-C035980,O=C(NCc1nc(=O)[nH][nH]1)c1coc(C2CCCC2)n1,[M+H]+,450219,450221,278.12476,27,60.0,O=C(NCc1nc(=O)[nH][nH]1)c1coc(C2CCCC2)n1,4 +pos,val,5380,POS-C035990,O=C(NCc1ncc(C(F)(F)F)[nH]1)C1CC1C1CCCCC1,[M+H]+,105447,105449,316.16312,68,20.0,O=C(NCc1ncc(C(F)(F)F)[nH]1)C1CC1C1CCCCC1,7 +pos,val,5381,POS-C035991,O=C(NCc1nccc(N2CCCC2)n1)c1cccc(Cl)c1,[M+H]+,129771,129773,317.11636,12,60.0,O=C(NCc1nccc(N2CCCC2)n1)c1cccc(Cl)c1,7 +pos,val,5382,POS-C035992,O=C(NCc1nccc(N2CCCCC2)n1)c1cccs1,[M+H]+,101163,101165,303.12741,29,45.0,O=C(NCc1nccc(N2CCCCC2)n1)c1cccs1,7 +pos,val,5383,POS-C035993,O=C(NCc1nccc(N2CCOCC2)n1)c1ccccc1Cl,[M+H]+,129895,129897,333.11128,36,60.0,O=C(NCc1nccc(N2CCOCC2)n1)c1ccccc1Cl,7 +pos,val,5384,POS-C035998,O=C(NCc1nccnc1-c1cccs1)NC1CCOCC1,[M+H]+,100450,100452,319.12232,85,20.0,O=C(NCc1nccnc1-c1cccs1)NC1CCOCC1,4 +pos,val,5385,POS-C036012,O=C(NCc1nn[nH]n1)c1ccn(-c2ccccc2)n1,[M+H]+,22921,22923,270.10978,150,20.0,O=C(NCc1n[nH]nn1)c1nn(-c2ccccc2)cc1,4 +pos,val,5386,POS-C036016,O=C(NCc1nnc2n1CCCC2)C1NCCOc2ccccc21,[M+H]+,184657,184659,328.1768,29,30.0,O=C(NCc1nnc2CCCCn21)C1NCCOc2ccccc21,7 +pos,val,5387,POS-C036022,O=C(NCc1nnnn1-c1ccc(F)cc1)c1cc2ccccc2o1,[M+H]+,521632,521634,338.10478,35,20.0,O=C(NCc1nnnn1-c1ccc(F)cc1)c1cc2ccccc2o1,4 +pos,val,5388,POS-C036025,O=C(NCc1nnnn1C1CCCCC1)c1ccccc1Cl,[M+H]+,98507,98509,320.12726,28,20.0,O=C(NCc1nnnn1C1CCCCC1)c1ccccc1Cl,7 +pos,val,5389,POS-C036028,O=C(NCc1noc2c1CCCC2)N1CCOC(CCc2ccccc2)C1,[M+H]+,322959,322961,370.21252,31,30.0,O=C(NCc1noc2c1CCCC2)N1CCOC(CCc2ccccc2)C1,7 +pos,val,5390,POS-C036030,O=C(NCc1oc2ccc(Cl)cc2c1-c1ccccc1)C1CCOC1,[M+H]+,277285,277287,356.1048,17,15.0,O=C(NCc1c(-c2ccccc2)c2c(ccc(Cl)c2)o1)C1CCOC1,4 +pos,val,5391,POS-C036057,O=C(NO)c1ccc(CC(=O)N(CCO)c2ccccc2)cc1,[M+H]+,171636,171638,315.13393,53,60.0,O=C(NO)c1ccc(CC(=O)N(CCO)c2ccccc2)cc1,4 +pos,val,5392,POS-C036064,O=C(NO)c1cnc(NC2(c3ccccc3)CCC(F)(F)CC2)nc1,[M+H]+,170639,170641,349.14706,10,20.0,O=C(NO)c1cnc(NC2(c3ccccc3)CCC(F)(F)CC2)nc1,4 +pos,val,5393,POS-C036069,O=C(NOCCO)c1cc(CN2OCCCC2=O)c(F)c(F)c1Nc1ccc(I)cc1F,[M+H]+,279563,279565,566.03943,50,60.0,O=C(NOCCO)c1c(Nc2c(F)cc(I)cc2)c(F)c(F)c(CN2OCCCC2=O)c1,7 +pos,val,5394,POS-C036072,O=C(NOCc1ccc(F)cc1)C1CCCN(C(=O)c2ccc(F)cc2)C1,[M+H]+,482388,482390,375.15148,30,20.0,O=C(NOCc1ccc(F)cc1)C1CCCN(C(=O)c2ccc(F)cc2)C1,7 +pos,val,5395,POS-C036073,O=C(NOCc1ccccc1)c1cnc(C2CC2)[nH]c1=O,[M+H]+,90737,90739,286.11862,44,60.0,O=C(NOCc1ccccc1)c1cnc(C2CC2)[nH]c1=O,4 +pos,val,5396,POS-C036082,O=C(NS(=O)(=O)CC1CCCCO1)c1ccc(Cl)o1,[M+H]+,15560,15562,308.0354,62,20.0,O=C(NS(=O)(=O)CC1CCCCO1)c1ccc(Cl)o1,4 +pos,val,5397,POS-C036084,O=C(NS(=O)(=O)Cc1ccccn1)[C@H]1C[C@@H]1C1CCNCC1,[M+H]+,108712,108714,324.13764,54,20.0,O=C(NS(=O)(=O)Cc1ccccn1)[C@H]1C[C@@H]1C1CCNCC1,4 +pos,val,5398,POS-C036086,O=C(NS(=O)(=O)N1CCC1)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F,[M+H]+,494312,494314,463.20613,7,20.0,O=C(NS(=O)(=O)N1CCC1)c1c(F)cc(OCC23CC4CC(CC(C4)C2)C3)c(C2CC2)c1,7 +pos,val,5399,POS-C036089,O=C(NS(=O)(=O)c1sccc1Cl)C1CCC2CCCCC2C1,[M+H]+,105341,105343,362.06459,25,20.0,O=C(NS(=O)(=O)c1c(Cl)ccs1)C1CCC2CCCCC2C1,4 +pos,val,5400,POS-C036109,O=C(N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)N1C[C@@H](O)[C@@H](O)C1)c1cc2cc(Cl)ccc2[nH]1,[M+H]+,353202,353204,458.14772,45,20.0,O=C(N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)N1C[C@@H](O)[C@@H](O)C1)c1cc2c(ccc(Cl)c2)[nH]1,7 +pos,val,5401,POS-C036114,O=C(N[C@@H]1C=C[C@H](CO)C1)c1cccc2cnccc12,[M+H]+,516862,516864,269.12845,35,60.0,O=C(N[C@@H]1C=C[C@H](CO)C1)c1c2ccncc2ccc1,7 +pos,val,5402,POS-C036118,O=C(N[C@@H]1CC(Cn2cccn2)C[C@H]1O)c1cc2n(c1)CCCC2,[M+H]+,476415,476417,329.1972,37,20.0,O=C(N[C@@H]1CC(Cn2cccn2)C[C@H]1O)c1cn2CCCCc2c1,4 +pos,val,5403,POS-C036119,O=C(N[C@@H]1CC(Cn2cccn2)C[C@H]1O)c1ccc(C2CCC2)nc1,[M+H]+,265045,265047,341.1972,10,20.0,O=C(N[C@@H]1CC(Cn2cccn2)C[C@H]1O)c1cnc(C2CCC2)cc1,7 +pos,val,5404,POS-C036125,O=C(N[C@@H]1CC(Cn2ccnc2)C[C@H]1O)c1cn[nH]c1-c1ccc(Cl)cc1,[M+H]+,479383,479385,386.13783,150,20.0,O=C(N[C@@H]1CC(Cn2ccnc2)C[C@H]1O)c1c(-c2ccc(Cl)cc2)[nH]nc1,7 +pos,val,5405,POS-C036127,O=C(N[C@@H]1CN2CCC1CC2)c1n[nH]c2ccccc12,[M+H]+,99963,99965,271.15534,46,60.0,O=C(N[C@@H]1CN2CCC1CC2)c1n[nH]c2ccccc12,5 +pos,val,5406,POS-C036129,O=C(N[C@@H]1C[C@H]1C1CCCCC1)C1CCCn2ncnc21,[M+H]+,464627,464629,289.20229,92,30.0,O=C(N[C@@H]1C[C@H]1C1CCCCC1)C1CCCn2ncnc12,4 +pos,val,5407,POS-C036130,O=C(N[C@@H]1C[C@H]2CC[C@@H]1O2)c1ccc2c(c1)[nH]c(=O)n2CC(F)(F)F,[M+H]+,126189,126191,356.12165,40,20.0,O=C(N[C@@H]1C[C@H]2CC[C@@H]1O2)c1cc2c(cc1)n(CC(F)(F)F)c(=O)[nH]2,4 +pos,val,5408,POS-C036143,O=C(N[C@H]1CCCC[C@@H]1NC(=O)c1ccccn1)c1ccccn1,[M+H]+,218779,218781,325.1659,21,20.0,O=C(N[C@H]1CCCC[C@@H]1NC(=O)c1ccccn1)c1ccccn1,7 +pos,val,5409,POS-C036144,O=C(N[C@H]1CCCC[C@H]1C(=O)O)c1c[nH]n2c(=O)cc(-c3ccccc3)nc12,[M+H]+,283441,283443,381.15573,20,20.0,O=C(N[C@H]1CCCC[C@H]1C(=O)O)c1c[nH]n2c(=O)cc(-c3ccccc3)nc12,7 +pos,val,5410,POS-C036164,O=C(Nc1c(S(=O)(=O)c2ccccc2)csc1Br)c1ccccc1Cl,[M+H]+,155817,155819,455.9125,7,20.0,O=C(Nc1c(Br)scc1S(=O)(=O)c1ccccc1)c1ccccc1Cl,4 +pos,val,5411,POS-C036184,O=C(Nc1cc(C(F)(F)F)ncn1)N1CCN(C2CCC2)CC1,[M+H]+,71187,71189,330.15362,39,60.0,O=C(Nc1ncnc(C(F)(F)F)c1)N1CCN(C2CCC2)CC1,7 +pos,val,5412,POS-C036190,O=C(Nc1cc(C2CCCO2)n[nH]1)c1ccccc1,[M+H]+,63954,63956,258.1237,12,20.0,O=C(Nc1cc(C2CCCO2)n[nH]1)c1ccccc1,7 +pos,val,5413,POS-C036195,O=C(Nc1cc(Cl)ccc1N1CCOCC1)c1cccs1,[M+H]+,89300,89302,323.06155,71,20.0,O=C(Nc1cc(Cl)ccc1N1CCOCC1)c1cccs1,7 +pos,val,5414,POS-C036197,O=C(Nc1cc(Cl)ccc1OCC1CCCO1)N1CCN2CCOCC2C1,[M+H]+,268147,268149,396.16846,71,20.0,O=C(Nc1c(OCC2CCCO2)ccc(Cl)c1)N1CCN2CCOCC2C1,7 +pos,val,5415,POS-C036207,O=C(Nc1cc(F)ccc1F)N1CCCC(c2nc(C3CC3)no2)C1,[M+H]+,170641,170643,349.14706,111,20.0,O=C(Nc1c(F)ccc(F)c1)N1CCCC(c2nc(C3CC3)no2)C1,4 +pos,val,5416,POS-C036226,O=C(Nc1ccc(-c2cn3cccnc3n2)cc1)c1ccccc1F,[M+H]+,238950,238952,333.11462,69,20.0,O=C(Nc1ccc(-c2cn3cccnc3n2)cc1)c1ccccc1F,4 +pos,val,5417,POS-C036234,O=C(Nc1ccc(-c2nc3ncccc3o2)cc1)C1CCCCC1,[M+H]+,249253,249255,322.155,75,20.0,O=C(Nc1ccc(-c2nc3ncccc3o2)cc1)C1CCCCC1,4 +pos,val,5418,POS-C036250,O=C(Nc1ccc(C(=O)N2CCCC2)cc1)C(=O)N1CCN(c2ccccc2)CC1,[M+H]+,356112,356114,407.20777,47,20.0,O=C(Nc1ccc(C(=O)N2CCCC2)cc1)C(=O)N1CCN(c2ccccc2)CC1,7 +pos,val,5419,POS-C036252,O=C(Nc1ccc(C(=O)N2CCCCCC2)cc1)C1CCCCC1,[M+H]+,540571,540573,329.22235,30,60.0,O=C(Nc1ccc(C(=O)N2CCCCCC2)cc1)C1CCCCC1,7 +pos,val,5420,POS-C036254,O=C(Nc1ccc(C(=O)N2CCCCCC2)cc1)c1cn(C2CCOC2)nn1,[M+H]+,295630,295632,384.20302,37,20.0,O=C(Nc1ccc(C(=O)N2CCCCCC2)cc1)c1cn(C2CCOC2)nn1,7 +pos,val,5421,POS-C036259,O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2ccccc2)cc1,[M+H]+,550283,550285,533.14649,3,20.0,O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2ccccc2)cc1,4 +pos,val,5422,POS-C036266,O=C(Nc1ccc(C2CCC2)cn1)N1CCC(O)(C(F)(F)F)CC1,[M+H]+,141631,141633,344.15804,5,45.0,O=C(Nc1ncc(C2CCC2)cc1)N1CCC(O)(C(F)(F)F)CC1,7 +pos,val,5423,POS-C036274,O=C(Nc1ccc(CP(=O)(O)O)cc1)C1CCN(C(=O)OCc2cc(Cl)cc(Cl)c2)CC1,[M+H]+,487236,487238,501.07435,4,15.0,O=C(Nc1ccc(CP(=O)(O)O)cc1)C1CCN(C(=O)OCc2cc(Cl)cc(Cl)c2)CC1,4 +pos,val,5424,POS-C036277,O=C(Nc1ccc(Cl)c(-c2nc3ncccc3o2)c1)C(F)(F)F,[M+H]+,80122,80124,342.02517,32,20.0,O=C(Nc1cc(-c2nc3c(cccn3)o2)c(Cl)cc1)C(F)(F)F,5 +pos,val,5425,POS-C036283,O=C(Nc1ccc(Cl)c(Cl)c1)NC1CN(C2CCOCC2)C1,[M+H]+,101880,101882,344.09271,30,20.0,O=C(Nc1ccc(Cl)c(Cl)c1)NC1CN(C2CCOCC2)C1,4 +pos,val,5426,POS-C036285,O=C(Nc1ccc(Cl)c(N2CCCS2(=O)=O)c1)c1cccc2ccccc12,[M+H]+,276172,276174,401.07212,52,30.0,O=C(Nc1ccc(Cl)c(N2CCCS2(=O)=O)c1)c1cccc2ccccc12,4 +pos,val,5427,POS-C036287,O=C(Nc1ccc(Cl)c2ncsc12)c1ccc2c(c1)OCCO2,[M+H]+,116365,116367,347.02517,14,60.0,O=C(Nc1ccc(Cl)c2ncsc12)c1ccc2c(c1)OCCO2,7 +pos,val,5428,POS-C036298,O=C(Nc1ccc(Cl)cc1)Nc1cccc(OCC2CCCO2)c1,[M+H]+,212538,212540,347.1157,25,30.0,O=C(Nc1ccc(Cl)cc1)Nc1cccc(OCC2CCCO2)c1,7 +pos,val,5429,POS-C036300,O=C(Nc1ccc(Cl)cc1)OCCSc1nc2ccccc2o1,[M+H]+,118610,118612,349.04082,86,30.0,O=C(Nc1ccc(Cl)cc1)OCCSc1nc2ccccc2o1,4 +pos,val,5430,POS-C036307,O=C(Nc1ccc(Cl)cc1N1CCOCC1)C1CCCO1,[M+H]+,101979,101981,311.1157,21,60.0,O=C(Nc1ccc(Cl)cc1N1CCOCC1)C1CCCO1,7 +pos,val,5431,POS-C036314,O=C(Nc1ccc(Cn2cncn2)cc1)c1ccc(Br)o1,[M+H]+,55978,55980,347.01381,26,20.0,O=C(Nc1ccc(Cn2cncn2)cc1)c1ccc(Br)o1,4 +pos,val,5432,POS-C036316,O=C(Nc1ccc(F)c(C(F)(F)F)c1)c1cc(C2CC2)ncn1,[M+H]+,82548,82550,326.0911,18,20.0,O=C(Nc1ccc(F)c(C(F)(F)F)c1)c1cc(C2CC2)ncn1,4 +pos,val,5433,POS-C036327,O=C(Nc1ccc(F)cc1F)c1ncn(-c2ccc(F)c(F)c2)n1,[M+H]+,115435,115437,337.0707,19,20.0,O=C(Nc1c(F)cc(F)cc1)c1nn(-c2cc(F)c(F)cc2)cn1,4 +pos,val,5434,POS-C036332,O=C(Nc1ccc(N2CCCC2)nc1)NC1CC(=O)N(c2ccccc2)C1,[M+H]+,290487,290489,366.19245,150,20.0,O=C(Nc1cnc(N2CCCC2)cc1)NC1CC(=O)N(c2ccccc2)C1,7 +pos,val,5435,POS-C036341,O=C(Nc1ccc(N2Cc3ccccc3C2=O)cc1)c1cccnc1,[M+H]+,274807,274809,330.1237,38,60.0,O=C(Nc1ccc(N2Cc3ccccc3C2=O)cc1)c1cccnc1,5 +pos,val,5436,POS-C036346,O=C(Nc1ccc(NC(=S)NC(=O)c2ccccc2F)cc1)c1cccc(Cl)c1,[M+H]+,302747,302749,428.06303,11,30.0,O=C(Nc1ccc(NC(=S)NC(=O)c2ccccc2F)cc1)c1cccc(Cl)c1,4 +pos,val,5437,POS-C036351,O=C(Nc1ccc(O)cc1)c1ccccc1O,[M+H]+,37541,37543,230.08117,61,20.0,O=C(Nc1ccc(O)cc1)c1ccccc1O,4 +pos,val,5438,POS-C036352,O=C(Nc1ccc(O)cc1)c1ccccc1OCc1ccccc1,[M+H]+,276985,276987,320.12812,19,60.0,O=C(Nc1ccc(O)cc1)c1ccccc1OCc1ccccc1,4 +pos,val,5439,POS-C036362,O=C(Nc1ccc(OCCN2CCCCC2)cc1)C1(n2cnnn2)CCCCC1,[M+H]+,325962,325964,399.2503,42,20.0,O=C(Nc1ccc(OCCN2CCCCC2)cc1)C1(n2cnnn2)CCCCC1,7 +pos,val,5440,POS-C036363,O=C(Nc1ccc(Oc2ccc(Cl)cc2)c(Cl)c1)c1cc(I)cc(I)c1O,[M+H]+,238547,238549,625.82782,8,20.0,O=C(Nc1cc(Cl)c(Oc2ccc(Cl)cc2)cc1)c1c(O)c(I)cc(I)c1,0 +pos,val,5441,POS-C036383,O=C(Nc1ccc2[nH]nc(NC(=O)C3CCn4ccnc4C3)c2c1)C1CCn2ccnc2C1,[M+H]+,354113,354115,445.2095,5,15.0,O=C(Nc1cc2c(cc1)[nH]nc2NC(=O)C1CCn2ccnc2C1)C1CCn2ccnc2C1,0 +pos,val,5442,POS-C036388,O=C(Nc1ccc2c(c1)C(=O)NCC2)NC1CC2CC1C1CCCC21,[M+H]+,294768,294770,340.20195,106,30.0,O=C(Nc1cc2c(cc1)CCNC2=O)NC1CC2CC1C1CCCC21,4 +pos,val,5443,POS-C036393,O=C(Nc1ccc2c(c1)CCCN2S(=O)(=O)c1ccccc1)NC1CCCCC1,[M+H]+,342159,342161,414.18459,28,30.0,O=C(Nc1ccc2c(c1)CCCN2S(=O)(=O)c1ccccc1)NC1CCCCC1,7 +pos,val,5444,POS-C036394,O=C(Nc1ccc2c(c1)CCCN2S(=O)(=O)c1cccs1)C1CCCC1,[M+H]+,259221,259223,391.11446,9,60.0,O=C(Nc1ccc2c(c1)CCCN2S(=O)(=O)c1cccs1)C1CCCC1,7 +pos,val,5445,POS-C036395,O=C(Nc1ccc2c(c1)CN(C(=O)C1CC1)CC2)c1ccc2ccccc2c1,[M+H]+,363746,363748,371.1754,14,20.0,O=C(Nc1ccc2c(c1)CN(C(=O)C1CC1)CC2)c1ccc2ccccc2c1,7 +pos,val,5446,POS-C036401,O=C(Nc1ccc2c(c1)N(C(=O)C1CC1)CCC2)c1ccc(Br)o1,[M+H]+,528302,528304,389.04953,28,20.0,O=C(Nc1ccc2c(c1)N(C(=O)C1CC1)CCC2)c1ccc(Br)o1,7 +pos,val,5447,POS-C036402,O=C(Nc1ccc2c(c1)N(C(=O)C1CC1)CCC2)c1ccc(C(F)(F)F)cc1,[M+H]+,306642,306644,389.14714,142,20.0,O=C(Nc1ccc2c(c1)N(C(=O)C1CC1)CCC2)c1ccc(C(F)(F)F)cc1,7 +pos,val,5448,POS-C036406,O=C(Nc1ccc2c(c1)N(C(=O)c1cccs1)CC2)c1ccc(F)cc1,[M+H]+,274643,274645,367.0911,18,30.0,O=C(Nc1ccc2c(c1)N(C(=O)c1cccs1)CC2)c1ccc(F)cc1,7 +pos,val,5449,POS-C036407,O=C(Nc1ccc2c(c1)N(C(=O)c1cccs1)CCC2)C1CC1,[M+H]+,210029,210031,327.11617,110,20.0,O=C(Nc1ccc2c(c1)N(C(=O)c1cccs1)CCC2)C1CC1,4 +pos,val,5450,POS-C036409,O=C(Nc1ccc2c(c1)OCCO2)C1COCC(=O)N1Cc1cccs1,[M+H]+,211095,211097,375.10092,21,15.0,O=C(Nc1ccc2c(c1)OCCO2)C1COCC(=O)N1Cc1cccs1,4 +pos,val,5451,POS-C036415,O=C(Nc1ccc2c(c1)OCCO2)c1ncnc2c1CCCC2,[M+H]+,167783,167785,312.13427,150,20.0,O=C(Nc1ccc2c(c1)OCCO2)c1ncnc2c1CCCC2,4 +pos,val,5452,POS-C036419,O=C(Nc1ccc2c(c1)OCO2)N1CCC(Cn2cccn2)CC1,[M+H]+,469460,469462,329.16082,36,60.0,O=C(Nc1ccc2c(c1)OCO2)N1CCC(Cn2cccn2)CC1,7 +pos,val,5453,POS-C036428,O=C(Nc1ccc2ccccc2c1)c1ccc(-n2cccn2)nc1,[M+H]+,239580,239582,315.12404,46,20.0,O=C(Nc1ccc2ccccc2c1)c1ccc(-n2cccn2)nc1,7 +pos,val,5454,POS-C036434,O=C(Nc1ccc2nc(N3CCOCC3)[nH]c2c1)c1cn[nH]c1-c1ccccc1,[M+H]+,486264,486266,389.17205,14,20.0,O=C(Nc1cc2c(cc1)nc(N1CCOCC1)[nH]2)c1c(-c2ccccc2)[nH]nc1,5 +pos,val,5455,POS-C036439,O=C(Nc1ccc2ncsc2c1)c1coc(C2CCOCC2)n1,[M+H]+,516352,516354,330.09069,92,60.0,O=C(Nc1cc2c(cc1)ncs2)c1coc(C2CCOCC2)n1,7 +pos,val,5456,POS-C036444,O=C(Nc1cccc(-c2ccc3nncn3n2)c1)C1CCCC1,[M+H]+,523293,523295,308.15059,8,45.0,O=C(Nc1cccc(-c2ccc3nncn3n2)c1)C1CCCC1,6 +pos,val,5457,POS-C036448,O=C(Nc1cccc(-c2nc(-c3ccc(NC(=O)c4cccnc4)cc3Cl)no2)c1)Nc1ccc(NC(=O)C2CC2)c(C(F)(F)F)c1,[M+H]+,410093,410095,662.15249,10,60.0,O=C(Nc1cccc(-c2nc(-c3c(Cl)cc(NC(=O)c4cnccc4)cc3)no2)c1)Nc1cc(C(F)(F)F)c(NC(=O)C2CC2)cc1,4 +pos,val,5458,POS-C036451,O=C(Nc1cccc(-c2nn[nH]n2)c1)c1cc2ccccc2o1,[M+H]+,116691,116693,306.09855,38,20.0,O=C(Nc1cccc(-c2n[nH]nn2)c1)c1cc2ccccc2o1,7 +pos,val,5459,POS-C036461,O=C(Nc1cccc(C(=O)N2CCN(c3ccccn3)CC2)c1)C1=CSCCO1,[M+H]+,313883,313885,411.14854,26,60.0,O=C(Nc1cccc(C(=O)N2CCN(c3ccccn3)CC2)c1)C1=CSCCO1,7 +pos,val,5460,POS-C036464,O=C(Nc1cccc(C(F)(F)F)c1)Nc1cc(S(=O)(=O)NC2CC2)ccc1-c1ccsc1,[M+H]+,305081,305083,482.08144,9,20.0,O=C(Nc1cccc(C(F)(F)F)c1)Nc1c(-c2cscc2)ccc(S(=O)(=O)NC2CC2)c1,4 +pos,val,5461,POS-C036475,O=C(Nc1cccc(Cl)c1)NC1CCNCC1,[M+H]+,28885,28887,254.10547,42,20.0,O=C(Nc1cc(Cl)ccc1)NC1CCNCC1,4 +pos,val,5462,POS-C036479,O=C(Nc1cccc(Cl)c1N1CCCC1)c1cc2ccccc2o1,[M+H]+,242777,242779,341.10513,29,60.0,O=C(Nc1cccc(Cl)c1N1CCCC1)c1cc2ccccc2o1,7 +pos,val,5463,POS-C036485,O=C(Nc1cccc(Cn2nc3ccccn3c2=O)c1)N1CCCC(c2cc3ccccc3[nH]2)C1,[M+H]+,391769,391771,467.219,150,20.0,O=C(Nc1cccc(Cn2nc3ccccn3c2=O)c1)N1CCCC(c2cc3ccccc3[nH]2)C1,4 +pos,val,5464,POS-C036502,O=C(Nc1cccc(OC(F)(F)F)c1)N1CCCC(c2nnc3ccccn23)C1,[M+H]+,245303,245305,406.14853,10,60.0,O=C(Nc1cc(OC(F)(F)F)ccc1)N1CCCC(c2nnc3ccccn23)C1,6 +pos,val,5465,POS-C036505,O=C(Nc1cccc(OCCOc2ccccc2)c1)c1cccnc1,[M+H]+,277960,277962,335.13902,96,20.0,O=C(Nc1cccc(OCCOc2ccccc2)c1)c1cccnc1,7 +pos,val,5466,POS-C036510,O=C(Nc1cccc2c1CCCC2)c1ccc(Br)cc1,[M+H]+,163204,163206,330.0488,18,45.0,O=C(Nc1cccc2c1CCCC2)c1ccc(Br)cc1,4 +pos,val,5467,POS-C036515,O=C(Nc1cccc2cccnc12)c1cncc(Br)c1,[M+H]+,80879,80881,328.008,43,30.0,O=C(Nc1cccc2cccnc12)c1cncc(Br)c1,4 +pos,val,5468,POS-C036519,O=C(Nc1cccc2ncccc12)c1ccc2nc(C3CC3)cn2n1,[M+H]+,240558,240560,330.13494,14,20.0,O=C(Nc1cccc2ncccc12)c1ccc2nc(C3CC3)cn2n1,7 +pos,val,5469,POS-C036520,O=C(Nc1cccc2ncccc12)c1ccccc1Br,[M+H]+,116147,116149,327.01275,18,45.0,O=C(Nc1cccc2ncccc12)c1ccccc1Br,7 +pos,val,5470,POS-C036521,O=C(Nc1cccc2ncccc12)c1ncn(-c2ccc(Cl)cc2)n1,[M+H]+,198335,198337,350.08031,19,45.0,O=C(Nc1cccc2ncccc12)c1ncn(-c2ccc(Cl)cc2)n1,7 +pos,val,5471,POS-C036527,O=C(Nc1ccccc1)N1CCC(N2C(=O)COCC2=O)CC1,[M+H]+,139130,139132,318.14483,18,20.0,O=C(Nc1ccccc1)N1CCC(N2C(=O)COCC2=O)CC1,9 +pos,val,5472,POS-C036532,O=C(Nc1ccccc1)N1CCOC(c2ccc(F)cc2)C1,[M+H]+,166790,166792,301.13468,105,20.0,O=C(Nc1ccccc1)N1CCOC(c2ccc(F)cc2)C1,4 +pos,val,5473,POS-C036533,O=C(Nc1ccccc1)N1CCOCC1c1ccccc1,[M+H]+,171376,171378,283.1441,28,20.0,O=C(Nc1ccccc1)N1CCOCC1c1ccccc1,7 +pos,val,5474,POS-C036534,O=C(Nc1ccccc1)NC1CCCC(OC(=O)Nc2ccccc2)C1,[M+H]+,289790,289792,354.18122,19,15.0,O=C(Nc1ccccc1)NC1CCCC(OC(=O)Nc2ccccc2)C1,4 +pos,val,5475,POS-C036535,O=C(Nc1ccccc1)Nc1ccc(-c2ccc(C(=O)[C@@H]3CCC[C@H]3C(=O)O)cc2)cc1,[M+H]+,384146,384148,429.18088,30,60.0,O=C(Nc1ccccc1)Nc1ccc(-c2ccc(C(=O)[C@@H]3CCC[C@H]3C(=O)O)cc2)cc1,6 +pos,val,5476,POS-C036536,O=C(Nc1ccccc1)Nc1ccc(NC(=O)N2CCCC(C(=O)NCC3CC3)C2)cc1,[M+H]+,369699,369701,436.23432,31,60.0,O=C(Nc1ccccc1)Nc1ccc(NC(=O)N2CCCC(C(=O)NCC3CC3)C2)cc1,7 +pos,val,5477,POS-C036537,O=C(Nc1ccccc1)Nc1ccc2nc(-c3cscn3)[nH]c2c1,[M+H]+,158206,158208,336.09136,150,20.0,O=C(Nc1ccccc1)Nc1cc2c(cc1)nc(-c1cscn1)[nH]2,7 +pos,val,5478,POS-C036538,O=C(Nc1ccccc1)Nc1ccccc1OCC1CCCO1,[M+H]+,217479,217481,313.15467,16,30.0,O=C(Nc1ccccc1)Nc1ccccc1OCC1CCCO1,7 +pos,val,5479,POS-C036543,O=C(Nc1ccccc1)c1ccc(=O)n(CCN2CCOCC2)c1,[M+H]+,221229,221231,328.16557,58,20.0,O=C(Nc1ccccc1)c1ccc(=O)n(CCN2CCOCC2)c1,7 +pos,val,5480,POS-C036545,O=C(Nc1ccccc1)c1ccc(Cl)c(NC(=O)C2CCCC2)c1,[M+H]+,248260,248262,343.12078,90,20.0,O=C(Nc1ccccc1)c1ccc(Cl)c(NC(=O)C2CCCC2)c1,4 +pos,val,5481,POS-C036553,O=C(Nc1ccccc1)c1sc2cc3c(cc2c1Cl)OCO3,[M+H]+,515518,515520,332.01427,13,45.0,O=C(Nc1ccccc1)c1sc2cc3c(cc2c1Cl)OCO3,4 +pos,val,5482,POS-C036556,O=C(Nc1ccccc1-c1cn2c(CN3CC[C@@H](O)C3)csc2n1)c1ccc2ccccc2c1,[M+H]+,391189,391191,469.16927,19,60.0,O=C(Nc1ccccc1-c1cn2c(CN3CC[C@@H](O)C3)csc2n1)c1cc2ccccc2cc1,7 +pos,val,5483,POS-C036558,O=C(Nc1ccccc1-c1nc2ccccc2[nH]1)C1CCCCC1,[M+H]+,538842,538844,320.17574,52,20.0,O=C(Nc1ccccc1-c1nc2ccccc2[nH]1)C1CCCCC1,7 +pos,val,5484,POS-C036564,O=C(Nc1ccccc1Br)c1cc2c(nn1)CCCC2,[M+H]+,86562,86564,332.0393,50,45.0,O=C(Nc1ccccc1Br)c1cc2c(nn1)CCCC2,4 +pos,val,5485,POS-C036565,O=C(Nc1ccccc1Br)c1cccc2ccccc12,[M+H]+,156327,156329,326.0175,41,20.0,O=C(Nc1ccccc1Br)c1cccc2ccccc12,4 +pos,val,5486,POS-C036572,O=C(Nc1ccccc1C(=O)NC1CCCCNC1=O)c1cc2ccccc2s1,[M+H]+,332794,332796,408.13764,85,20.0,O=C(Nc1ccccc1C(=O)NC1CCCCNC1=O)c1cc2ccccc2s1,4 +pos,val,5487,POS-C036596,O=C(Nc1ccccc1F)NC1CCN(C2CCOCC2)C1,[M+H]+,148020,148022,308.17688,41,60.0,O=C(Nc1ccccc1F)NC1CCN(C2CCOCC2)C1,7 +pos,val,5488,POS-C036600,O=C(Nc1ccccc1N1CCCC1)NC1C2CCOC2C12CCC2,[M+H]+,297878,297880,342.2176,36,20.0,O=C(Nc1ccccc1N1CCCC1)NC1C2CCOC2C12CCC2,7 +pos,val,5489,POS-C036602,O=C(Nc1ccccc1N1CCCC1=O)NC1CCCN(c2ncccn2)C1,[M+H]+,293643,293645,381.20335,7,20.0,O=C(Nc1ccccc1N1CCCC1=O)NC1CCCN(c2ncccn2)C1,7 +pos,val,5490,POS-C036613,O=C(Nc1ccccc1OCC1CCCO1)c1cc(Cl)cc(Cl)c1,[M+H]+,205565,205567,366.06583,47,20.0,O=C(Nc1ccccc1OCC1CCCO1)c1cc(Cl)cc(Cl)c1,4 +pos,val,5491,POS-C036614,O=C(Nc1ccccc1OCc1ccccc1)c1cccs1,[M+H]+,202632,202634,310.08963,20,20.0,O=C(Nc1ccccc1OCc1ccccc1)c1cccs1,7 +pos,val,5492,POS-C036615,O=C(Nc1ccccn1)C1CCN(C(=O)C2CCN(C(=O)C3CC3)CC2)CC1,[M+H]+,324278,324280,385.22342,50,60.0,O=C(Nc1ccccn1)C1CCN(C(=O)C2CCN(C(=O)C3CC3)CC2)CC1,7 +pos,val,5493,POS-C036626,O=C(Nc1cccnc1)N1CCC(Cc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)CC1,[M+H]+,364432,364434,457.18459,9,30.0,O=C(Nc1cnccc1)N1CCC(Cc2cc(Oc3ncc(C(F)(F)F)cc3)ccc2)CC1,7 +pos,val,5494,POS-C036635,O=C(Nc1cccnc1)c1cccc(S(=O)(=O)N2CCCCC2)c1,[M+H]+,175943,175945,346.12199,61,20.0,O=C(Nc1cnccc1)c1cc(S(=O)(=O)N2CCCCC2)ccc1,7 +pos,val,5495,POS-C036642,O=C(Nc1cccnn1)N1CCCCc2ccccc21,[M+H]+,93985,93987,269.13969,29,60.0,O=C(Nc1nnccc1)N1CCCCc2ccccc21,7 +pos,val,5496,POS-C036653,O=C(Nc1ccn(CC(F)F)n1)N1CCc2cc(F)ccc2C1,[M+H]+,89866,89868,325.12707,9,20.0,O=C(Nc1nn(CC(F)F)cc1)N1CCc2c(ccc(F)c2)C1,7 +pos,val,5497,POS-C036656,O=C(Nc1ccn(Cc2ccc(O)cc2C(F)(F)F)n1)c1c(F)cccc1F,[M+H]+,198388,198390,398.09224,6,30.0,O=C(Nc1nn(Cc2c(C(F)(F)F)cc(O)cc2)cc1)c1c(F)cccc1F,14 +pos,val,5498,POS-C036657,O=C(Nc1ccn(Cc2ccccc2)n1)c1noc2c1CCCCC2,[M+H]+,253844,253846,337.1659,9,60.0,O=C(Nc1nn(Cc2ccccc2)cc1)c1noc2c1CCCCC2,7 +pos,val,5499,POS-C036663,O=C(Nc1ccnc2ccnn12)c1ccc(Cn2cncn2)cc1,[M+H]+,119631,119633,320.12543,14,20.0,O=C(Nc1ccnc2ccnn12)c1ccc(Cn2cncn2)cc1,7 +pos,val,5500,POS-C036664,O=C(Nc1ccncc1)C(=O)c1cn(Cc2ccc(Cl)cc2)c2ccccc12,[M+H]+,328208,328210,390.10038,83,20.0,O=C(Nc1ccncc1)C(=O)c1cn(Cc2ccc(Cl)cc2)c2ccccc12,7 +pos,val,5501,POS-C036679,O=C(Nc1ccncc1F)C1CCCN1c1ncnc2sccc12,[M+H]+,120882,120884,344.09758,57,60.0,O=C(Nc1c(F)cncc1)C1CCCN1c1c2ccsc2ncn1,4 +pos,val,5502,POS-C036683,O=C(Nc1cn[nH]c1-c1ccccc1)c1ccc2[nH]ccc2c1,[M+H]+,200480,200482,303.12404,81,20.0,O=C(Nc1c(-c2ccccc2)[nH]nc1)c1cc2c(cc1)[nH]cc2,4 +pos,val,5503,POS-C036688,O=C(Nc1cn[nH]c1-c1nccs1)C1CCN(CC(F)F)CC1,[M+H]+,68177,68179,342.11946,56,20.0,O=C(Nc1c(-c2nccs2)[nH]nc1)C1CCN(CC(F)F)CC1,7 +pos,val,5504,POS-C036702,O=C(Nc1cnc(N2CCNCC2)nc1)C1CC(=O)N(C2CCCCC2)C1,[M+H]+,271531,271533,373.23465,59,45.0,O=C(Nc1cnc(N2CCNCC2)nc1)C1CC(=O)N(C2CCCCC2)C1,7 +pos,val,5505,POS-C036703,O=C(Nc1cnc(N2CCNCC2)nc1)C1CCCO1,[M+H]+,50554,50556,278.16115,64,20.0,O=C(Nc1cnc(N2CCNCC2)nc1)C1CCCO1,7 +pos,val,5506,POS-C036709,O=C(Nc1cnc2ccccc2c1)c1ccc(Cl)c(Cl)c1,[M+H]+,115745,115747,317.02429,34,60.0,O=C(Nc1cnc2ccccc2c1)c1ccc(Cl)c(Cl)c1,4 +pos,val,5507,POS-C036710,O=C(Nc1cnc2ccccc2c1)c1ccc2nccn2c1,[M+H]+,157005,157007,289.10839,31,20.0,O=C(Nc1cc2ccccc2nc1)c1cn2ccnc2cc1,6 +pos,val,5508,POS-C036716,O=C(Nc1cnn(-c2ncccc2F)c1)C1(F)CCC1,[M+H]+,37984,37986,279.10519,97,60.0,O=C(Nc1cn(-c2c(F)cccn2)nc1)C1(F)CCC1,4 +pos,val,5509,POS-C036726,O=C(Nc1cnn(CC2CCCO2)c1)c1ccc(Cl)s1,[M+H]+,41235,41237,312.0568,32,20.0,O=C(Nc1cn(CC2CCCO2)nc1)c1ccc(Cl)s1,7 +pos,val,5510,POS-C036738,O=C(Nc1cnn(Cc2nnc3n2CCCC3)c1)c1ccnn1CC(F)F,[M+H]+,517585,517587,377.16444,49,45.0,O=C(Nc1cn(Cc2nnc3CCCCn32)nc1)c1ccnn1CC(F)F,7 +pos,val,5511,POS-C036740,O=C(Nc1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12)Oc1ccccc1,[M+H]+,348420,348422,436.15796,3,20.0,O=C(Nc1c2nc(N3CCC[C@@H]3c3c(F)ccc(F)c3)ccn2nc1)Oc1ccccc1,15 +pos,val,5512,POS-C036755,O=C(Nc1nc(-c2ccccc2)cs1)C1Cc2ccccc2CN1S(=O)(=O)c1cccs1,[M+H]+,348657,348659,482.06613,13,20.0,O=C(Nc1nc(-c2ccccc2)cs1)C1Cc2ccccc2CN1S(=O)(=O)c1cccs1,7 +pos,val,5513,POS-C036769,O=C(Nc1nc(CCC(=O)N2CCN(c3ccccc3)CC2)cs1)c1ccc(F)cc1,[M+H]+,352210,352212,439.15985,13,60.0,O=C(Nc1nc(CCC(=O)N2CCN(c3ccccc3)CC2)cs1)c1ccc(F)cc1,7 +pos,val,5514,POS-C036775,O=C(Nc1nc2c(s1)CCCC2)c1cccc(C(F)(F)F)c1,[M+H]+,85729,85731,327.07734,18,45.0,O=C(Nc1nc2c(s1)CCCC2)c1cccc(C(F)(F)F)c1,7 +pos,val,5515,POS-C036780,O=C(Nc1nc2c(s1)CN(Cc1ccccc1)CC2)C1CCCCC1,[M+H]+,295298,295300,356.17911,41,20.0,O=C(Nc1nc2c(s1)CN(Cc1ccccc1)CC2)C1CCCCC1,7 +pos,val,5516,POS-C036795,O=C(Nc1nc2ccccc2s1)Nc1ccccc1Cl,[M+H]+,453175,453177,304.03059,16,30.0,O=C(Nc1nc2ccccc2s1)Nc1ccccc1Cl,4 +pos,val,5517,POS-C036799,O=C(Nc1nc2ccncc2[nH]1)c1ccc(NS(=O)(=O)c2ccccc2)cc1,[M+H]+,240658,240660,394.09684,150,20.0,O=C(Nc1nc2c(cncc2)[nH]1)c1ccc(NS(=O)(=O)c2ccccc2)cc1,7 +pos,val,5518,POS-C036802,O=C(Nc1ncc(Cc2ccc(F)cc2)s1)C1COc2ccccc2C1,[M+H]+,276475,276477,369.10675,8,20.0,O=C(Nc1ncc(Cc2ccc(F)cc2)s1)C1COc2ccccc2C1,7 +pos,val,5519,POS-C036816,O=C(Nc1nccs1)c1ccc(-c2ccc(Cl)cc2Cl)o1,[M+H]+,80191,80193,338.97563,38,30.0,O=C(Nc1nccs1)c1ccc(-c2c(Cl)cc(Cl)cc2)o1,12 +pos,val,5520,POS-C036819,O=C(Nc1nccs1)c1ccc(OCCc2ccccc2)cc1,[M+H]+,203999,204001,325.10053,18,60.0,O=C(Nc1nccs1)c1ccc(OCCc2ccccc2)cc1,7 +pos,val,5521,POS-C036826,O=C(Nc1nnc(-c2ccc(F)cc2)o1)N1CCc2ccccc2C1,[M+H]+,472026,472028,339.12518,22,30.0,O=C(Nc1nnc(-c2ccc(F)cc2)o1)N1CCc2ccccc2C1,7 +pos,val,5522,POS-C036827,O=C(Nc1nnc(-c2ccccc2)o1)c1ccc2ccccc2c1,[M+H]+,238983,238985,316.10805,17,30.0,O=C(Nc1nnc(-c2ccccc2)o1)c1ccc2ccccc2c1,4 +pos,val,5523,POS-C036838,O=C(Nc1nnc(Cc2ccc3c(c2)OCCO3)o1)C1CC1,[M+H]+,90939,90941,302.11353,41,20.0,O=C(Nc1nnc(Cc2ccc3c(c2)OCCO3)o1)C1CC1,7 +pos,val,5524,POS-C036839,O=C(Nc1nnc(Cc2ccccc2)s1)c1ccccc1O,[M+H]+,119369,119371,312.08012,39,20.0,O=C(Nc1nnc(Cc2ccccc2)s1)c1ccccc1O,4 +pos,val,5525,POS-C036840,O=C(Nc1nnc(Cc2cccs2)o1)c1ccc(F)cc1,[M+H]+,453242,453244,304.05505,13,20.0,O=C(Nc1nnc(Cc2cccs2)o1)c1ccc(F)cc1,4 +pos,val,5526,POS-C036846,O=C(Nc1nncs1)C1CCN(C(=O)NCC2CC3CCC2C3)CC1,[M+H]+,471223,471225,364.18017,39,20.0,O=C(Nc1nncs1)C1CCN(C(=O)NCC2CC3CCC2C3)CC1,7 +pos,val,5527,POS-C036853,O=C(Nc1sc2c(c1CN1CCN(C(=O)c3ccco3)CC1)CCCC2)c1ccccc1F,[M+H]+,377106,377108,468.17517,129,20.0,O=C(Nc1c(CN2CCN(C(=O)c3ccco3)CC2)c2c(CCCC2)s1)c1ccccc1F,7 +pos,val,5528,POS-C036865,O=C(O)C(CC(=O)N1CCC2(CCOCC2)C1)c1ccccc1,[M+H]+,229851,229853,318.16998,17,20.0,O=C(O)C(CC(=O)N1CCC2(CCOCC2)C1)c1ccccc1,4 +pos,val,5529,POS-C036871,O=C(O)C(Cc1ccccc1)CN(O)C(=O)Cc1ccccc1,[M+H]+,215605,215607,314.13868,32,60.0,O=C(O)C(Cc1ccccc1)CN(O)C(=O)Cc1ccccc1,4 +pos,val,5530,POS-C036886,O=C(O)C(c1ccsc1)N1CCN(S(=O)(=O)c2ccccc2)CC1,[M+H]+,517894,517896,367.07808,43,20.0,O=C(O)C(c1cscc1)N1CCN(S(=O)(=O)c2ccccc2)CC1,4 +pos,val,5531,POS-C036888,O=C(O)C1(C(=O)N2CCC(Nc3ncccc3Cl)CC2)CC=CC1,[M+H]+,178571,178573,350.1266,56,60.0,O=C(O)C1(C(=O)N2CCC(Nc3c(Cl)cccn3)CC2)CC=CC1,4 +pos,val,5532,POS-C036899,O=C(O)C1(N2CCOCC2)CCC1,[M+H]+,442936,442938,186.11247,150,20.0,O=C(O)C1(N2CCOCC2)CCC1,7 +pos,val,5533,POS-C036907,O=C(O)C12CC(CN1)C2,[M+H]+,431067,431069,128.07061,78,20.0,O=C(O)C12CC(CN1)C2,7 +pos,val,5534,POS-C036908,O=C(O)C12CCC(C(=O)NCCc3cnc4ccccc4c3)(CC1)C2,[M+H]+,483166,483168,339.17032,41,45.0,O=C(O)C12CCC(C(=O)NCCc3cc4ccccc4nc3)(CC1)C2,7 +pos,val,5535,POS-C036914,O=C(O)C1=CCCNC1,[M+H]+,431075,431077,128.07061,12,20.0,O=C(O)C1=CCCNC1,4 +pos,val,5536,POS-C036924,O=C(O)C1C2CCCC1CNC2,[M+H]+,442836,442838,170.11755,27,20.0,O=C(O)C1C2CCCC1CNC2,7 +pos,val,5537,POS-C036944,O=C(O)C1CC(=O)N(c2ccccc2)C1,[M+H]+,12121,12123,206.08117,79,20.0,O=C(O)C1CC(=O)N(c2ccccc2)C1,7 +pos,val,5538,POS-C036948,O=C(O)C1CC(C2CCN(C(=O)OCc3ccccc3)CC2)C1,[M+H]+,229928,229930,318.16998,12,30.0,O=C(O)C1CC(C2CCN(C(=O)OCc3ccccc3)CC2)C1,4 +pos,val,5539,POS-C036952,O=C(O)C1CC(n2ccnn2)C1,[M+H]+,434381,434383,168.07675,150,20.0,O=C(O)C1CC(n2ccnn2)C1,7 +pos,val,5540,POS-C036956,O=C(O)C1CC2CCC1N2C(=O)c1ccsc1,[M+H]+,505584,505586,252.06889,37,20.0,O=C(O)C1CC2CCC1N2C(=O)c1cscc1,4 +pos,val,5541,POS-C036968,O=C(O)C1CCC(C(=O)N2CCCc3ccccc32)CC1,[M+H]+,185385,185387,288.15942,75,20.0,O=C(O)C1CCC(C(=O)N2CCCc3ccccc32)CC1,4 +pos,val,5542,POS-C036977,O=C(O)C1CCC(Nc2nccn3cnnc23)CC1,[M+H]+,27978,27980,262.12985,59,20.0,O=C(O)C1CCC(Nc2nccn3cnnc23)CC1,4 +pos,val,5543,POS-C036981,O=C(O)C1CCC2CCCCC2N1,[M+H]+,447283,447285,184.13321,47,20.0,O=C(O)C1CCC2CCCCC2N1,4 +pos,val,5544,POS-C036986,O=C(O)C1CCCCC1C(=O)Nc1cccc2c1CCCC2,[M+H]+,531342,531344,302.17507,60,60.0,O=C(O)C1CCCCC1C(=O)Nc1cccc2c1CCCC2,7 +pos,val,5545,POS-C036989,O=C(O)C1CCCCC1C(=O)Nc1ccccc1F,[M+H]+,66168,66170,266.1187,49,60.0,O=C(O)C1CCCCC1C(=O)Nc1ccccc1F,4 +pos,val,5546,POS-C036996,O=C(O)C1CCCCN1C(=O)C1CCCC1,[M+H]+,32359,32361,226.14377,22,60.0,O=C(O)C1CCCCN1C(=O)C1CCCC1,7 +pos,val,5547,POS-C036997,O=C(O)C1CCCCN1C(=O)C1CCCO1,[M+H]+,18357,18359,228.12303,18,20.0,O=C(O)C1CCCCN1C(=O)C1CCCO1,7 +pos,val,5548,POS-C037000,O=C(O)C1CCCCN1C(=O)c1cccc2c1COCC2,[M+H]+,140911,140913,290.13868,20,30.0,O=C(O)C1CCCCN1C(=O)c1cccc2c1COCC2,4 +pos,val,5549,POS-C037007,O=C(O)C1CCCCN1S(=O)(=O)c1ccccc1,[M+H]+,28605,28607,270.07945,29,60.0,O=C(O)C1CCCCN1S(=O)(=O)c1ccccc1,4 +pos,val,5550,POS-C037015,O=C(O)C1CCCN(C(=O)Nc2ccccc2F)C1,[M+H]+,43308,43310,267.11395,34,30.0,O=C(O)C1CCCN(C(=O)Nc2ccccc2F)C1,7 +pos,val,5551,POS-C037021,O=C(O)C1CCCN(C(=O)c2ccc(F)cc2)C1,[M+H]+,41878,41880,252.10305,17,30.0,O=C(O)C1CCCN(C(=O)c2ccc(F)cc2)C1,7 +pos,val,5552,POS-C037024,O=C(O)C1CCCN(C(=O)c2ccccn2)C1,[M+H]+,449985,449987,235.10772,106,20.0,O=C(O)C1CCCN(C(=O)c2ccccn2)C1,7 +pos,val,5553,POS-C037030,O=C(O)C1CCCN(CCC=C(c2ccccc2)c2ccccc2)C1,[M+H]+,340284,340286,336.19581,150,20.0,O=C(O)C1CCCN(CCC=C(c2ccccc2)c2ccccc2)C1,7 +pos,val,5554,POS-C037046,O=C(O)C1CCCN1C(=O)Cc1[nH]nc2ccccc12,[M+H]+,454152,454154,274.11862,27,20.0,O=C(O)C1CCCN1C(=O)Cc1c2ccccc2n[nH]1,4 +pos,val,5555,POS-C037059,O=C(O)C1CCCN1Cc1nc2c(F)cccc2[nH]1,[M+H]+,451464,451466,264.11428,14,20.0,O=C(O)C1CCCN1Cc1nc2c(cccc2F)[nH]1,7 +pos,val,5556,POS-C037065,O=C(O)C1CCCN1c1ncccn1,[M+H]+,440162,440164,194.0924,49,60.0,O=C(O)C1CCCN1c1ncccn1,7 +pos,val,5557,POS-C037070,O=C(O)C1CCCc2ncnn21,[M+H]+,434364,434366,168.07675,66,45.0,O=C(O)C1CCCc2ncnn21,7 +pos,val,5558,POS-C037077,O=C(O)C1CCN(C(=O)CSc2ccc3nnc(C(F)(F)F)n3n2)CC1,[M+H]+,453934,453936,390.08422,30,30.0,O=C(O)C1CCN(C(=O)CSc2nn3c(C(F)(F)F)nnc3cc2)CC1,4 +pos,val,5559,POS-C037095,O=C(O)C1CCN(Cc2cnnn2-c2ccccc2F)CC1,[M+H]+,95869,95871,305.14083,63,15.0,O=C(O)C1CCN(Cc2cnnn2-c2ccccc2F)CC1,12 +pos,val,5560,POS-C037108,O=C(O)C1CCN(c2noc3ccc(Cl)cc23)CC1,[M+H]+,39549,39551,281.06875,82,20.0,O=C(O)C1CCN(c2noc3c2cc(Cl)cc3)CC1,7 +pos,val,5561,POS-C037116,O=C(O)C1CCc2[nH]ncc2C1,[M+H]+,435057,435059,167.0815,140,20.0,O=C(O)C1CCc2c(cn[nH]2)C1,7 +pos,val,5562,POS-C037120,O=C(O)C1CCc2nnc(-c3ccccc3)n2C1,[M+H]+,40288,40290,244.10805,113,20.0,O=C(O)C1CCc2nnc(-c3ccccc3)n2C1,5 +pos,val,5563,POS-C037122,O=C(O)C1CCc2nncn2C1,[M+H]+,434337,434339,168.07675,139,20.0,O=C(O)C1CCc2nncn2C1,7 +pos,val,5564,POS-C037123,O=C(O)C1CCc2nncn2CC1,[M+H]+,435360,435362,182.0924,98,20.0,O=C(O)C1CCc2nncn2CC1,7 +pos,val,5565,POS-C037127,O=C(O)C1CN(C(=O)C2CCCCC2)C1,[M+H]+,18239,18241,212.12812,17,30.0,O=C(O)C1CN(C(=O)C2CCCCC2)C1,7 +pos,val,5566,POS-C037134,O=C(O)C1CNCC(c2ccccc2)C1,[M+H]+,28164,28166,206.11755,39,20.0,O=C(O)C1CNCC(c2ccccc2)C1,7 +pos,val,5567,POS-C037135,O=C(O)C1CNCc2ccccc21,[M+H]+,1730,1732,178.08625,58,30.0,O=C(O)C1CNCc2ccccc21,4 +pos,val,5568,POS-C037141,O=C(O)C1CSC(Cc2ccccc2F)C(=O)N1,[M+H]+,23989,23991,270.05947,16,20.0,O=C(O)C1CSC(Cc2ccccc2F)C(=O)N1,7 +pos,val,5569,POS-C037146,O=C(O)C1Cc2ccncc2C1,[M+H]+,446513,446515,164.07061,16,60.0,O=C(O)C1Cc2c(cncc2)C1,7 +pos,val,5570,POS-C037172,O=C(O)CC1(NC(=O)c2cccc(C(F)(F)F)c2)CCC1,[M+H]+,453948,453950,302.09985,41,20.0,O=C(O)CC1(NC(=O)c2cc(C(F)(F)F)ccc2)CCC1,4 +pos,val,5571,POS-C037179,O=C(O)CC1C(=O)NCCN1Cc1ccccc1C(F)(F)F,[M+H]+,509761,509763,317.11075,8,20.0,O=C(O)CC1C(=O)NCCN1Cc1ccccc1C(F)(F)F,7 +pos,val,5572,POS-C037189,O=C(O)CC1CCCCN1C(=O)c1cccc2ccsc12,[M+H]+,132546,132548,304.10019,26,30.0,O=C(O)CC1CCCCN1C(=O)c1c2sccc2ccc1,4 +pos,val,5573,POS-C037196,O=C(O)CC1CCCN(c2ccc3nnnn3n2)C1,[M+H]+,16109,16111,263.1251,22,20.0,O=C(O)CC1CCCN(c2nn3nnnc3cc2)C1,4 +pos,val,5574,POS-C037197,O=C(O)CC1CCCN1C(=O)CCn1cccn1,[M+H]+,30369,30371,252.13427,21,15.0,O=C(O)CC1CCCN1C(=O)CCn1cccn1,4 +pos,val,5575,POS-C037205,O=C(O)CC1CCN(C(=O)CC2CCCO2)CC1,[M+H]+,52563,52565,256.15433,30,30.0,O=C(O)CC1CCN(C(=O)CC2CCCO2)CC1,4 +pos,val,5576,POS-C037208,O=C(O)CC1CCN(C(=O)c2cc(C3CC3)on2)CC1,[M+H]+,71725,71727,279.13393,62,20.0,O=C(O)CC1CCN(C(=O)c2noc(C3CC3)c2)CC1,4 +pos,val,5577,POS-C037209,O=C(O)CC1CCN(CC(O)c2cccc(Cl)c2)CC1,[M+H]+,105329,105331,298.12045,64,20.0,O=C(O)CC1CCN(CC(O)c2cc(Cl)ccc2)CC1,3 +pos,val,5578,POS-C037221,O=C(O)CC1NC(=O)c2ccccc21,[M+H]+,9853,9855,192.06552,29,20.0,O=C(O)CC1NC(=O)c2ccccc21,4 +pos,val,5579,POS-C037229,O=C(O)CCC(=O)NC(Cc1ccccc1)C(=O)O,[M+H]+,44686,44688,266.1023,45,60.0,O=C(O)CCC(=O)NC(Cc1ccccc1)C(=O)O,4 +pos,val,5580,POS-C037236,O=C(O)CCC(=O)Nc1ccc2c(cnn2C(=O)c2ccccc2)c1,[M+H]+,202150,202152,338.11353,14,15.0,O=C(O)CCC(=O)Nc1cc2c(cc1)n(C(=O)c1ccccc1)nc2,4 +pos,val,5581,POS-C037244,O=C(O)CCC1CCC(=O)N1,[M+H]+,431536,431538,158.08117,71,20.0,O=C(O)CCC1CCC(=O)N1,4 +pos,val,5582,POS-C037249,O=C(O)CCC1CCCN(C(=O)CCn2nnc3ccccc3c2=O)C1,[M+H]+,226037,226039,359.17138,133,20.0,O=C(O)CCC1CCCN(C(=O)CCn2nnc3ccccc3c2=O)C1,4 +pos,val,5583,POS-C037252,O=C(O)CCC1CCCN(C(=O)c2cccnc2)C1,[M+H]+,71578,71580,263.13902,44,20.0,O=C(O)CCC1CCCN(C(=O)c2cnccc2)C1,7 +pos,val,5584,POS-C037254,O=C(O)CCC1CCCN1S(=O)(=O)c1cc(F)ccc1Cl,[M+H]+,42888,42890,336.04671,49,20.0,O=C(O)CCC1CCCN1S(=O)(=O)c1c(Cl)ccc(F)c1,4 +pos,val,5585,POS-C037256,O=C(O)CCC1CCN(C(=O)NC2CCCC2)C1,[M+H]+,52720,52722,255.17032,87,20.0,O=C(O)CCC1CCN(C(=O)NC2CCCC2)C1,4 +pos,val,5586,POS-C037259,O=C(O)CCC1Cc2ccccc2NC1=O,[M+H]+,25973,25975,220.09682,150,20.0,O=C(O)CCC1Cc2ccccc2NC1=O,6 +pos,val,5587,POS-C037267,O=C(O)CCCCCCC[C@H](O)[C@@H](O)CCCCCCO,[M+H]+,155411,155413,305.23225,109,20.0,O=C(O)CCCCCCC[C@H](O)[C@@H](O)CCCCCCO,7 +pos,val,5588,POS-C037285,O=C(O)CCN(C(=O)c1nccc2cccnc12)C1CCOCC1,[M+H]+,176267,176269,330.14483,40,30.0,O=C(O)CCN(C(=O)c1c2ncccc2ccn1)C1CCOCC1,7 +pos,val,5589,POS-C037288,O=C(O)CCN(CC1CCCO1)C(=O)C1CCc2cc(F)ccc21,[M+H]+,224244,224246,336.16056,19,20.0,O=C(O)CCN(CC1CCCO1)C(=O)C1CCc2c1ccc(F)c2,7 +pos,val,5590,POS-C037291,O=C(O)CCN(Cc1ccc(Cl)cc1)C(=O)N1CCOCC1,[M+H]+,514125,514127,327.11061,37,20.0,O=C(O)CCN(Cc1ccc(Cl)cc1)C(=O)N1CCOCC1,4 +pos,val,5591,POS-C037305,O=C(O)CCNC(=O)c1cc2ccccc2c(=O)[nH]1,[M+H]+,38687,38689,261.08698,94,30.0,O=C(O)CCNC(=O)c1cc2ccccc2c(=O)[nH]1,4 +pos,val,5592,POS-C037307,O=C(O)CCNC(=O)c1ccc(NC(=O)c2ccc(Cl)o2)cc1,[M+H]+,85274,85276,337.05857,34,20.0,O=C(O)CCNC(=O)c1ccc(NC(=O)c2ccc(Cl)o2)cc1,4 +pos,val,5593,POS-C037310,O=C(O)CCNC(=O)c1cccc(OC(F)F)c1,[M+H]+,11346,11348,260.07289,26,20.0,O=C(O)CCNC(=O)c1cc(OC(F)F)ccc1,4 +pos,val,5594,POS-C037311,O=C(O)CCNC(=O)c1ccccc1,[M+H]+,2138,2140,194.08117,23,15.0,O=C(O)CCNC(=O)c1ccccc1,4 +pos,val,5595,POS-C037316,O=C(O)CCSc1nnc(-c2ccc3ccccc3c2)o1,[M+H]+,84080,84082,301.06414,71,20.0,O=C(O)CCSc1nnc(-c2ccc3ccccc3c2)o1,4 +pos,val,5596,POS-C037322,O=C(O)CCc1ccc(NC(=O)c2cc(C3CC3)on2)cc1,[M+H]+,127487,127489,301.11828,27,60.0,O=C(O)CCc1ccc(NC(=O)c2noc(C3CC3)c2)cc1,4 +pos,val,5597,POS-C037329,O=C(O)CCc1cncc2ccccc12,[M+H]+,23061,23063,202.08625,15,20.0,O=C(O)CCc1cncc2ccccc12,7 +pos,val,5598,POS-C037330,O=C(O)CCc1cnccn1,[M+H]+,433754,433756,153.06585,86,20.0,O=C(O)CCc1nccnc1,4 +pos,val,5599,POS-C037338,O=C(O)CCc1nc2cc(Cl)ccc2s1,[M+H]+,447549,447551,242.0037,21,60.0,O=C(O)CCc1nc2c(ccc(Cl)c2)s1,7 +pos,val,5600,POS-C037341,O=C(O)CCc1nc2ccccc2o1,[M+H]+,9830,9832,192.06552,19,20.0,O=C(O)CCc1nc2ccccc2o1,7 +pos,val,5601,POS-C037344,O=C(O)CCc1nccs1,[M+H]+,430229,430231,158.02702,34,30.0,O=C(O)CCc1nccs1,4 +pos,val,5602,POS-C037364,O=C(O)CN(C(=O)OCC1c2ccccc2-c2ccccc21)C1CCCC1,[M+H]+,336931,336933,366.16998,67,20.0,O=C(O)CN(C(=O)OCC1c2ccccc2-c2ccccc21)C1CCCC1,4 +pos,val,5603,POS-C037371,O=C(O)CN(CCc1ccccc1)C(=O)C1CC2C=CC1C2,[M+H]+,222747,222749,300.15942,104,20.0,O=C(O)CN(CCc1ccccc1)C(=O)C1CC2C=CC1C2,4 +pos,val,5604,POS-C037375,O=C(O)CN1C(=O)CCCc2sccc21,[M+H]+,2171,2173,226.05324,150,20.0,O=C(O)CN1C(=O)CCCc2c1ccs2,7 +pos,val,5605,POS-C037378,O=C(O)CN1C(=O)c2ccncc2C1=O,[M+H]+,444339,444341,207.04003,23,60.0,O=C(O)CN1C(=O)c2c(cncc2)C1=O,4 +pos,val,5606,POS-C037391,O=C(O)CN1CCc2sccc2C1,[M+H]+,440457,440459,198.05833,26,60.0,O=C(O)CN1CCc2c(ccs2)C1,7 +pos,val,5607,POS-C037396,O=C(O)CNC(=O)C12CC3CC(CC(C3)C1)C2,[M+H]+,452698,452700,238.14377,10,20.0,O=C(O)CNC(=O)C12CC3CC(CC(C3)C1)C2,15 +pos,val,5608,POS-C037399,O=C(O)CNC(=O)C1CCCC1,[M+H]+,501714,501716,172.09682,47,20.0,O=C(O)CNC(=O)C1CCCC1,7 +pos,val,5609,POS-C037411,O=C(O)CNC(=O)Nc1ccccc1,[M+H]+,439522,439524,195.07642,20,20.0,O=C(O)CNC(=O)Nc1ccccc1,4 +pos,val,5610,POS-C037423,O=C(O)CNC(=O)c1ccc2c(c1)CCC2,[M+H]+,25897,25899,220.09682,32,60.0,O=C(O)CNC(=O)c1cc2c(cc1)CCC2,7 +pos,val,5611,POS-C037429,O=C(O)CNC(=O)c1cccnc1,[M+H]+,438381,438383,181.06077,11,60.0,O=C(O)CNC(=O)c1cnccc1,12 +pos,val,5612,POS-C037430,O=C(O)CNC(=O)c1ncc(-c2cccc(Cl)c2)cc1O,[M+H]+,453321,453323,307.04801,85,20.0,O=C(O)CNC(=O)c1c(O)cc(-c2cc(Cl)ccc2)cn1,9 +pos,val,5613,POS-C037440,O=C(O)CNc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2cccnc2)n1,[M+H]+,351606,351608,479.1496,15,60.0,O=C(O)CNc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2cnccc2)n1,5 +pos,val,5614,POS-C037441,O=C(O)CNc1ccccc1C(F)(F)F,[M+H]+,559936,559938,220.05799,61,20.0,O=C(O)CNc1ccccc1C(F)(F)F,4 +pos,val,5615,POS-C037442,O=C(O)CNc1ccccc1Cl,[M+H]+,438241,438243,186.03163,38,20.0,O=C(O)CNc1ccccc1Cl,4 +pos,val,5616,POS-C037449,O=C(O)COC1CCN(S(=O)(=O)c2cccnc2)CC1,[M+H]+,29646,29648,301.08527,43,20.0,O=C(O)COC1CCN(S(=O)(=O)c2cnccc2)CC1,4 +pos,val,5617,POS-C037451,O=C(O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1,[M+H]+,319354,319356,389.16265,15,20.0,O=C(O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1,4 +pos,val,5618,POS-C037455,O=C(O)COc1ccc(NC(=O)c2ccnnc2)c2ccccc12,[M+H]+,158067,158069,324.09788,21,20.0,O=C(O)COc1ccc(NC(=O)c2cnncc2)c2ccccc12,4 +pos,val,5619,POS-C037459,O=C(O)COc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2cccnc2)c1,[M+H]+,364118,364120,479.13837,43,45.0,O=C(O)COc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2cnccc2)c1,4 +pos,val,5620,POS-C037460,O=C(O)COc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O,[M+H]+,456609,456611,319.09246,13,30.0,O=C(O)COc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O,4 +pos,val,5621,POS-C037469,O=C(O)CSc1nnc(-c2ccc(F)cc2)n1-c1ccccc1,[M+H]+,117396,117398,330.0707,25,45.0,O=C(O)CSc1nnc(-c2ccc(F)cc2)n1-c1ccccc1,7 +pos,val,5622,POS-C037473,O=C(O)CSc1nnc2n(-c3ccccc3)c3ccccc3n12,[M+H]+,117645,117647,325.07537,5,45.0,O=C(O)CSc1nnc2n(-c3ccccc3)c3ccccc3n12,7 +pos,val,5623,POS-C037478,O=C(O)C[C@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21,[M+H]+,383961,383963,414.16998,11,15.0,O=C(O)C[C@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21,4 +pos,val,5624,POS-C037485,O=C(O)Cc1cc2ccccc2c(=O)[nH]1,[M+H]+,21112,21114,204.06552,120,20.0,O=C(O)Cc1cc2ccccc2c(=O)[nH]1,7 +pos,val,5625,POS-C037488,O=C(O)Cc1ccc(-n2cnnc2)cc1,[M+H]+,9502,9504,204.07675,46,20.0,O=C(O)Cc1ccc(-n2cnnc2)cc1,7 +pos,val,5626,POS-C037490,O=C(O)Cc1ccc(Cc2cc(-c3cccc(Cl)c3)nc(C(F)(F)F)c2)cc1,[M+H]+,302721,302723,406.08162,126,20.0,O=C(O)Cc1ccc(Cc2cc(-c3cc(Cl)ccc3)nc(C(F)(F)F)c2)cc1,15 +pos,val,5627,POS-C037499,O=C(O)Cc1ccc2cnccc2c1,[M+H]+,448798,448800,188.07061,38,60.0,O=C(O)Cc1ccc2cnccc2c1,4 +pos,val,5628,POS-C037513,O=C(O)Cc1ccn(C2CCCC2)n1,[M+H]+,503034,503036,195.1128,18,20.0,O=C(O)Cc1nn(C2CCCC2)cc1,7 +pos,val,5629,POS-C037543,O=C(O)Cc1nc(-c2ccccc2F)cs1,[M+H]+,20080,20082,238.03325,10,20.0,O=C(O)Cc1nc(-c2ccccc2F)cs1,7 +pos,val,5630,POS-C037558,O=C(O)Cn1c2c(c3cc(F)ccc31)CN(C(=O)c1cccc3ccccc13)CC2,[M+H]+,493482,493484,403.14525,30,60.0,O=C(O)Cn1c2c(CN(C(=O)c3cccc4ccccc34)CC2)c2c1ccc(F)c2,4 +pos,val,5631,POS-C037559,O=C(O)Cn1c2ccccc2c(=O)c2ccccc21,[M+H]+,82978,82980,254.08117,33,20.0,O=C(O)Cn1c2ccccc2c(=O)c2ccccc21,5 +pos,val,5632,POS-C037561,O=C(O)Cn1cc(C(=O)N2CCC(OCc3ccccc3)C2)nn1,[M+H]+,136007,136009,331.14008,94,20.0,O=C(O)Cn1cc(C(=O)N2CCC(OCc3ccccc3)C2)nn1,4 +pos,val,5633,POS-C037572,O=C(O)Cn1ccc(C2CC2)n1,[M+H]+,435002,435004,167.0815,142,20.0,O=C(O)Cn1ccc(C2CC2)n1,7 +pos,val,5634,POS-C037583,O=C(O)Cn1cnc2c(NC(=O)OC(c3ccccc3)c3ccccc3)ncnc21,[M+H]+,304443,304445,404.13533,19,15.0,O=C(O)Cn1cnc2c(NC(=O)OC(c3ccccc3)c3ccccc3)ncnc21,9 +pos,val,5635,POS-C037587,O=C(O)Cn1cncc1-c1ccccc1,[M+H]+,503934,503936,203.0815,40,60.0,O=C(O)Cn1cncc1-c1ccccc1,7 +pos,val,5636,POS-C037589,O=C(O)Cn1cncn1,[M+H]+,424669,424671,128.04545,28,20.0,O=C(O)Cn1cncn1,7 +pos,val,5637,POS-C037599,O=C(O)Cn1ncc2ccccc21,[M+H]+,445338,445340,177.06585,38,20.0,O=C(O)Cn1ncc2ccccc21,7 +pos,val,5638,POS-C037602,O=C(O)Cn1ncn2cccc2c1=O,[M+H]+,438193,438195,194.05602,47,20.0,O=C(O)Cn1ncn2cccc2c1=O,4 +pos,val,5639,POS-C037608,O=C(O)Cn1sc(=O)c2ccccc21,[M+H]+,444964,444966,210.02194,84,20.0,O=C(O)Cn1sc(=O)c2ccccc21,4 +pos,val,5640,POS-C037617,O=C(O)[C@@H]1CCCN(C(=O)c2cnn(Cc3ccccc3)c2)C1,[M+H]+,175475,175477,314.14992,19,60.0,O=C(O)[C@@H]1CCCN(C(=O)c2cn(Cc3ccccc3)nc2)C1,7 +pos,val,5641,POS-C037629,O=C(O)[C@@H]1C[C@@H](C2CCCCC2)CN1,[M+H]+,18828,18830,198.14885,42,60.0,O=C(O)[C@@H]1C[C@@H](C2CCCCC2)CN1,4 +pos,val,5642,POS-C037633,O=C(O)[C@@H]1C[C@H]1c1cnn(-c2ccccc2)c1,[M+H]+,38478,38480,229.09715,80,60.0,O=C(O)[C@@H]1C[C@H]1c1cn(-c2ccccc2)nc1,7 +pos,val,5643,POS-C037636,O=C(O)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1cncc(F)c1,[M+H]+,85939,85941,337.06528,7,20.0,O=C(O)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1cncc(F)c1,4 +pos,val,5644,POS-C037641,O=C(O)[C@H](Cc1ccccc1)NC(=O)N1CCN(C(=O)C2COc3ccccc3O2)CC1,[M+H]+,355023,355025,440.18161,88,20.0,O=C(O)[C@H](Cc1ccccc1)NC(=O)N1CCN(C(=O)C2COc3ccccc3O2)CC1,4 +pos,val,5645,POS-C037648,O=C(O)[C@H]1CC=C[C@H](NC(=O)[C@H]2C[C@H]3C=C[C@@H]2CC3)C1,[M+H]+,147139,147141,276.15942,34,30.0,O=C(O)[C@H]1CC=C[C@H](NC(=O)[C@H]2C[C@H]3C=C[C@@H]2CC3)C1,4 +pos,val,5646,POS-C037653,O=C(O)[C@H]1CCCN1,[M+H]+,427873,427875,116.07061,20,20.0,O=C(O)[C@H]1CCCN1,4 +pos,val,5647,POS-C037665,O=C(O)[C@H]1CN(Cc2ccccc2)C[C@H]1c1ccc(Cl)cc1,[M+H]+,209052,209054,316.10988,47,20.0,O=C(O)[C@H]1CN(Cc2ccccc2)C[C@H]1c1ccc(Cl)cc1,7 +pos,val,5648,POS-C037666,O=C(O)[C@H]1CSC2(CCCC2)C(=O)N1,[M+H]+,442280,442282,216.06889,94,30.0,O=C(O)[C@H]1CSC2(CCCC2)C(=O)N1,4 +pos,val,5649,POS-C037668,O=C(O)[C@H]1Cc2ccccc2CN1,[M+H]+,1800,1802,178.08625,150,20.0,O=C(O)[C@H]1Cc2ccccc2CN1,4 +pos,val,5650,POS-C037676,O=C(O)[C@H]1O[C@@H](Oc2cc(O)c3c(=O)cc(-c4ccccc4)oc3c2)[C@H](O)[C@@H](O)[C@@H]1O,[M+H]+,305859,305861,431.09727,84,20.0,O=C(O)[C@H]1O[C@@H](Oc2cc(O)c3c(=O)cc(-c4ccccc4)oc3c2)[C@H](O)[C@@H](O)[C@@H]1O,12 +pos,val,5651,POS-C037681,O=C(O)c1c(C(F)(F)F)nc2ccccn12,[M+H]+,443918,443920,231.03759,28,45.0,O=C(O)c1c(C(F)(F)F)nc2ccccn12,7 +pos,val,5652,POS-C037688,O=C(O)c1c(F)cccc1-c1ncccn1,[M+H]+,19681,19683,219.05643,12,15.0,O=C(O)c1c(-c2ncccn2)cccc1F,7 +pos,val,5653,POS-C037696,O=C(O)c1c[nH]c2c(ccc3cccnc32)c1=O,[M+H]+,54362,54364,241.06077,17,45.0,O=C(O)c1c[nH]c2c(ccc3cccnc32)c1=O,4 +pos,val,5654,POS-C037703,O=C(O)c1c[nH]cc(F)c1=O,[M+H]+,429479,429481,158.0248,86,20.0,O=C(O)c1c[nH]cc(F)c1=O,3 +pos,val,5655,POS-C037704,O=C(O)c1c[nH]cc1-c1cc(Cl)c2c(c1)OCCO2,[M+H]+,35993,35995,280.03711,33,60.0,O=C(O)c1c[nH]cc1-c1cc2c(OCCO2)c(Cl)c1,4 +pos,val,5656,POS-C037706,O=C(O)c1c[nH]cc1-c1ccccc1,[M+H]+,448860,448862,188.07061,67,20.0,O=C(O)c1c[nH]cc1-c1ccccc1,4 +pos,val,5657,POS-C037709,O=C(O)c1cc(-c2c[nH]c3ccccc23)nc2ccccc12,[M+H]+,198408,198410,289.09715,12,20.0,O=C(O)c1cc(-c2c[nH]c3ccccc23)nc2ccccc12,4 +pos,val,5658,POS-C037719,O=C(O)c1cc(-c2ccccn2)nc2ccc(Br)cc12,[M+H]+,115532,115534,328.99202,40,20.0,O=C(O)c1cc(-c2ccccn2)nc2ccc(Br)cc12,4 +pos,val,5659,POS-C037731,O=C(O)c1cc(=O)c2ccccc2[nH]1,[M+H]+,7415,7417,190.04987,16,30.0,O=C(O)c1cc(=O)c2ccccc2[nH]1,17 +pos,val,5660,POS-C037739,O=C(O)c1cc(C(=O)O)c2c(n1)C(=O)C(=O)c1cc(C(=O)O)[nH]c1-2,[M+H]+,80082,80084,331.01969,12,60.0,O=C(O)c1cc(C(=O)O)c2c(n1)C(=O)C(=O)c1c-2[nH]c(C(=O)O)c1,9 +pos,val,5661,POS-C037744,O=C(O)c1cc(C2CC2)c(Cl)cn1,[M+H]+,502620,502622,198.03163,75,20.0,O=C(O)c1ncc(Cl)c(C2CC2)c1,7 +pos,val,5662,POS-C037745,O=C(O)c1cc(C2CC2)nc2c(Cl)cnn12,[M+H]+,7654,7656,238.03778,105,20.0,O=C(O)c1cc(C2CC2)nc2c(Cl)cnn12,4 +pos,val,5663,POS-C037751,O=C(O)c1cc(Cc2ccccc2)[nH]n1,[M+H]+,503781,503783,203.0815,16,20.0,O=C(O)c1n[nH]c(Cc2ccccc2)c1,7 +pos,val,5664,POS-C037753,O=C(O)c1cc(Cl)cc2cccnc12,[M+H]+,6344,6346,208.01598,64,20.0,O=C(O)c1c2ncccc2cc(Cl)c1,5 +pos,val,5665,POS-C037760,O=C(O)c1cc(F)cc2[nH]cnc12,[M+H]+,436967,436969,181.04078,14,20.0,O=C(O)c1c2nc[nH]c2cc(F)c1,5 +pos,val,5666,POS-C037762,O=C(O)c1cc(F)cc2cccnc12,[M+H]+,447439,447441,192.04553,39,45.0,O=C(O)c1c2ncccc2cc(F)c1,7 +pos,val,5667,POS-C037772,O=C(O)c1cc(N2CCCC2=O)ccc1Cl,[M+H]+,10347,10349,240.0422,150,20.0,O=C(O)c1c(Cl)ccc(N2CCCC2=O)c1,7 +pos,val,5668,POS-C037777,O=C(O)c1cc(N2CCNC2=O)ccc1F,[M+H]+,9094,9096,225.067,51,60.0,O=C(O)c1c(F)ccc(N2CCNC2=O)c1,7 +pos,val,5669,POS-C037793,O=C(O)c1cc2c(cn1)OCCC2,[M+H]+,446600,446602,180.06552,131,20.0,O=C(O)c1ncc2OCCCc2c1,4 +pos,val,5670,POS-C037801,O=C(O)c1cc2cc3ccccc3nc2s1,[M+H]+,34474,34476,230.02702,33,60.0,O=C(O)c1cc2cc3ccccc3nc2s1,6 +pos,val,5671,POS-C037806,O=C(O)c1cc2ccccc2n1Cc1ccncc1,[M+H]+,83945,83947,253.09715,37,60.0,O=C(O)c1cc2ccccc2n1Cc1ccncc1,7 +pos,val,5672,POS-C037819,O=C(O)c1cc2n(n1)CCO2,[M+H]+,429904,429906,155.04512,28,60.0,O=C(O)c1nn2CCOc2c1,4 +pos,val,5673,POS-C037820,O=C(O)c1cc2nc(C3CC3)cc(C(F)(F)F)n2n1,[M+H]+,19946,19948,272.06414,5,20.0,O=C(O)c1nn2c(C(F)(F)F)cc(C3CC3)nc2c1,7 +pos,val,5674,POS-C037826,O=C(O)c1ccc(-c2c[nH]c3ncc(-c4ccccc4)cc23)cc1C1CCCC1,[M+H]+,374435,374437,383.1754,19,60.0,O=C(O)c1c(C2CCCC2)cc(-c2c[nH]c3c2cc(-c2ccccc2)cn3)cc1,4 +pos,val,5675,POS-C037837,O=C(O)c1ccc(-c2cnc[nH]2)cc1,[M+H]+,8206,8208,189.06585,17,60.0,O=C(O)c1ccc(-c2cnc[nH]2)cc1,7 +pos,val,5676,POS-C037840,O=C(O)c1ccc(-c2cscn2)cc1,[M+H]+,7264,7266,206.02702,76,20.0,O=C(O)c1ccc(-c2cscn2)cc1,7 +pos,val,5677,POS-C037844,O=C(O)c1ccc(-c2ncn[nH]2)cc1,[M+H]+,559734,559736,190.0611,104,20.0,O=C(O)c1ccc(-c2ncn[nH]2)cc1,7 +pos,val,5678,POS-C037845,O=C(O)c1ccc(-n2[nH]c3c(cnc4c(F)cccc43)c2=O)cc1,[M+H]+,155741,155743,324.0779,60,20.0,O=C(O)c1ccc(-n2[nH]c3c4cccc(F)c4ncc3c2=O)cc1,7 +pos,val,5679,POS-C037849,O=C(O)c1ccc(-n2cccn2)nc1,[M+H]+,559801,559803,190.0611,15,20.0,O=C(O)c1cnc(-n2cccn2)cc1,7 +pos,val,5680,POS-C037851,O=C(O)c1ccc(-n2ccnc2)cn1,[M+H]+,559744,559746,190.0611,38,60.0,O=C(O)c1ncc(-n2ccnc2)cc1,7 +pos,val,5681,POS-C037857,O=C(O)c1ccc(-n2cnnc2)cc1,[M+H]+,559780,559782,190.0611,38,60.0,O=C(O)c1ccc(-n2cnnc2)cc1,6 +pos,val,5682,POS-C037864,O=C(O)c1ccc(=O)n(Cc2ccccc2Cl)c1,[M+H]+,35970,35972,264.0422,10,20.0,O=C(O)c1cn(Cc2ccccc2Cl)c(=O)cc1,7 +pos,val,5683,POS-C037866,O=C(O)c1ccc(C(=O)N2CCC(NC(=O)C3CCCCC3)CC2)c(F)c1,[M+H]+,294530,294532,377.18711,10,20.0,O=C(O)c1cc(F)c(C(=O)N2CCC(NC(=O)C3CCCCC3)CC2)cc1,7 +pos,val,5684,POS-C037879,O=C(O)c1ccc(CN(CC2CC2)C(=O)c2ccc(Oc3ccccc3F)cc2)cc1,[M+H]+,494667,494669,420.16056,11,30.0,O=C(O)c1ccc(CN(CC2CC2)C(=O)c2ccc(Oc3ccccc3F)cc2)cc1,4 +pos,val,5685,POS-C037880,O=C(O)c1ccc(CN2CCC(CN[C@@H]3C[C@H]3c3ccccc3)CC2)cc1,[M+H]+,357633,357635,365.22235,13,20.0,O=C(O)c1ccc(CN2CCC(CN[C@@H]3C[C@H]3c3ccccc3)CC2)cc1,4 +pos,val,5686,POS-C037890,O=C(O)c1ccc(CN2CCOCC2)c(C(F)(F)F)c1,[M+H]+,41717,41719,290.09985,150,20.0,O=C(O)c1ccc(CN2CCOCC2)c(C(F)(F)F)c1,7 +pos,val,5687,POS-C037905,O=C(O)c1ccc(Cn2cccn2)s1,[M+H]+,445569,445571,209.03792,26,20.0,O=C(O)c1ccc(Cn2cccn2)s1,7 +pos,val,5688,POS-C037908,O=C(O)c1ccc(F)c2c1CN(C(=O)C1CC=CC1)CC2,[M+H]+,126850,126852,290.1187,14,20.0,O=C(O)c1c2CN(C(=O)C3CC=CC3)CCc2c(F)cc1,7 +pos,val,5689,POS-C037909,O=C(O)c1ccc(F)c2c1CNCC2,[M+H]+,195,197,196.07683,75,20.0,O=C(O)c1c2CNCCc2c(F)cc1,7 +pos,val,5690,POS-C037915,O=C(O)c1ccc(N2CCC(Oc3ccc(F)cc3)CC2)nc1,[M+H]+,166848,166850,317.1296,3,20.0,O=C(O)c1cnc(N2CCC(Oc3ccc(F)cc3)CC2)cc1,7 +pos,val,5691,POS-C037920,O=C(O)c1ccc(N2CCCCC2=O)cc1,[M+H]+,25956,25958,220.09682,56,45.0,O=C(O)c1ccc(N2CCCCC2=O)cc1,7 +pos,val,5692,POS-C037932,O=C(O)c1ccc(NC(=O)c2ccccn2)cc1,[M+H]+,451035,451037,243.07642,22,30.0,O=C(O)c1ccc(NC(=O)c2ccccn2)cc1,7 +pos,val,5693,POS-C037935,O=C(O)c1ccc(NCc2cc(Cl)cc(Cl)c2O)cc1O,[M+H]+,56169,56171,328.01379,53,20.0,O=C(O)c1c(O)cc(NCc2c(O)c(Cl)cc(Cl)c2)cc1,4 +pos,val,5694,POS-C037936,O=C(O)c1ccc(Nc2cccnc2)cc1,[M+H]+,505134,505136,215.0815,139,20.0,O=C(O)c1ccc(Nc2cnccc2)cc1,5 +pos,val,5695,POS-C037942,O=C(O)c1ccc(Nc2nccc(Nc3cccc(C(=O)O)c3)n2)cc1,[M+H]+,200782,200784,351.10878,41,60.0,O=C(O)c1ccc(Nc2nccc(Nc3cccc(C(=O)O)c3)n2)cc1,7 +pos,val,5696,POS-C037946,O=C(O)c1ccc(OC2CCNCC2)cc1,[M+H]+,28331,28333,222.11247,16,30.0,O=C(O)c1ccc(OC2CCNCC2)cc1,15 +pos,val,5697,POS-C037953,O=C(O)c1ccc(OCCn2ccnc2)cc1,[M+H]+,24501,24503,233.09207,74,60.0,O=C(O)c1ccc(OCCn2ccnc2)cc1,4 +pos,val,5698,POS-C037954,O=C(O)c1ccc(Oc2ccccc2F)nc1,[M+H]+,34725,34727,234.0561,15,20.0,O=C(O)c1cnc(Oc2ccccc2F)cc1,7 +pos,val,5699,POS-C037962,O=C(O)c1ccc2c(=O)n3c(nc2c1)CCC3,[M+H]+,21984,21986,231.07642,80,60.0,O=C(O)c1cc2c(cc1)c(=O)n1CCCc1n2,6 +pos,val,5700,POS-C037966,O=C(O)c1ccc2c(c1)CCCC(c1ccc(Cl)cc1Cl)=C2c1ccc(O[C@H]2CCN(CCCF)C2)cc1,[M+H]+,408572,408574,554.16595,16,60.0,O=C(O)c1cc2c(cc1)C(c1ccc(O[C@H]3CCN(CCCF)C3)cc1)=C(c1c(Cl)cc(Cl)cc1)CCC2,5 +pos,val,5701,POS-C037984,O=C(O)c1ccc2ccncc2n1,[M+H]+,444284,444286,175.0502,44,60.0,O=C(O)c1ccc2ccncc2n1,7 +pos,val,5702,POS-C037987,O=C(O)c1ccc2cnccc2n1,[M+H]+,444249,444251,175.0502,13,20.0,O=C(O)c1ccc2cnccc2n1,4 +pos,val,5703,POS-C037989,O=C(O)c1ccc2cncnn12,[M+H]+,432615,432617,164.04545,9,20.0,O=C(O)c1ccc2cncnn12,4 +pos,val,5704,POS-C038008,O=C(O)c1ccc2scnc2c1,[M+H]+,437076,437078,180.01137,24,45.0,O=C(O)c1cc2c(cc1)scn2,7 +pos,val,5705,POS-C038022,O=C(O)c1cccc(-n2cncn2)c1,[M+H]+,559767,559769,190.0611,106,60.0,O=C(O)c1cc(-n2cncn2)ccc1,6 +pos,val,5706,POS-C038024,O=C(O)c1cccc(C(=O)N2CCCC2)n1,[M+H]+,13312,13314,221.09207,27,20.0,O=C(O)c1cccc(C(=O)N2CCCC2)n1,7 +pos,val,5707,POS-C038027,O=C(O)c1cccc(C(=O)NC2CC=CCC2)c1,[M+H]+,64880,64882,246.11247,41,60.0,O=C(O)c1cccc(C(=O)NC2CC=CCC2)c1,7 +pos,val,5708,POS-C038031,O=C(O)c1cccc(CCNS(=O)(=O)N2CCCCC2)c1,[M+H]+,75474,75476,313.12165,81,20.0,O=C(O)c1cccc(CCNS(=O)(=O)N2CCCCC2)c1,4 +pos,val,5709,POS-C038034,O=C(O)c1cccc(CN2C(=O)/C(=C(\c3ccccc3)c3ccc(Cl)cc3)c3ccccc32)c1,[M+H]+,401600,401602,466.12045,50,60.0,O=C(O)c1cccc(CN2C(=O)/C(=C(\c3ccccc3)c3ccc(Cl)cc3)c3ccccc32)c1,7 +pos,val,5710,POS-C038040,O=C(O)c1cccc(CNC(=O)c2ccc3n[nH]nc3c2)c1,[M+H]+,84360,84362,297.09822,39,30.0,O=C(O)c1cccc(CNC(=O)c2cc3n[nH]nc3cc2)c1,4 +pos,val,5711,POS-C038048,O=C(O)c1cccc(N2CCCC(C(=O)Nc3ccccc3)C2)n1,[M+H]+,213598,213600,326.14992,58,60.0,O=C(O)c1nc(N2CCCC(C(=O)Nc3ccccc3)C2)ccc1,7 +pos,val,5712,POS-C038052,O=C(O)c1cccc(N2CCN(c3ccc(F)cc3)CC2)n1,[M+H]+,126447,126449,302.12993,76,30.0,O=C(O)c1nc(N2CCN(c3ccc(F)cc3)CC2)ccc1,4 +pos,val,5713,POS-C038055,O=C(O)c1cccc(NC(=O)C2CC2)c1,[M+H]+,12097,12099,206.08117,20,20.0,O=C(O)c1cc(NC(=O)C2CC2)ccc1,7 +pos,val,5714,POS-C038091,O=C(O)c1cccc2nccnc12,[M+H]+,444298,444300,175.0502,103,20.0,O=C(O)c1c2nccnc2ccc1,4 +pos,val,5715,POS-C038092,O=C(O)c1cccc2nncn12,[M+H]+,432555,432557,164.04545,26,45.0,O=C(O)c1cccc2nncn12,6 +pos,val,5716,POS-C038115,O=C(O)c1ccccc1NC(=O)C1CCCN1C(=O)c1ccc([N+](=O)[O-])cc1,[M+H]+,243825,243827,384.11901,31,60.0,O=C(O)c1ccccc1NC(=O)C1CCCN1C(=O)c1ccc([N+](=O)[O-])cc1,4 +pos,val,5717,POS-C038117,O=C(O)c1ccccc1Nc1cc(Cl)ccc1C(=O)O,[M+H]+,508776,508778,292.03711,30,60.0,O=C(O)c1ccccc1Nc1c(C(=O)O)ccc(Cl)c1,4 +pos,val,5718,POS-C038121,O=C(O)c1ccccc1OC1CC1,[M+H]+,831,833,179.07027,28,20.0,O=C(O)c1ccccc1OC1CC1,4 +pos,val,5719,POS-C038125,O=C(O)c1ccccc1S(=O)(=O)N1CCCC1,[M+H]+,15256,15258,256.06381,93,60.0,O=C(O)c1ccccc1S(=O)(=O)N1CCCC1,7 +pos,val,5720,POS-C038128,O=C(O)c1cccn(CC(F)(F)F)c1=O,[M+H]+,437337,437339,222.03725,83,20.0,O=C(O)c1cccn(CC(F)(F)F)c1=O,5 +pos,val,5721,POS-C038131,O=C(O)c1cccn1Cc1cccnc1,[M+H]+,503626,503628,203.0815,42,60.0,O=C(O)c1cccn1Cc1cnccc1,7 +pos,val,5722,POS-C038132,O=C(O)c1cccn1Cc1ccncc1,[M+H]+,503838,503840,203.0815,52,60.0,O=C(O)c1cccn1Cc1ccncc1,7 +pos,val,5723,POS-C038135,O=C(O)c1cccn2ccnc12,[M+H]+,437619,437621,163.0502,29,20.0,O=C(O)c1cccn2ccnc12,4 +pos,val,5724,POS-C038172,O=C(O)c1ccnc(NC2CCCC2)c1,[M+H]+,15650,15652,207.1128,35,60.0,O=C(O)c1cc(NC2CCCC2)ncc1,7 +pos,val,5725,POS-C038175,O=C(O)c1ccnc(Oc2ccccc2F)c1,[M+H]+,34731,34733,234.0561,67,20.0,O=C(O)c1cc(Oc2ccccc2F)ncc1,7 +pos,val,5726,POS-C038184,O=C(O)c1ccncc1N1CCCC1,[M+H]+,2637,2639,193.09715,30,30.0,O=C(O)c1c(N2CCCC2)cncc1,4 +pos,val,5727,POS-C038203,O=C(O)c1cn(C2CC2)c2cc(N3CCC(O)(COc4ccc(N5C[C@H](CO)OC5=O)cc4F)CC3)c(F)cc2c1=O,[M+H]+,402306,402308,586.19955,38,20.0,O=C(O)c1cn(C2CC2)c2cc(N3CCC(O)(COc4c(F)cc(N5C[C@H](CO)OC5=O)cc4)CC3)c(F)cc2c1=O,3 +pos,val,5728,POS-C038209,O=C(O)c1cn(C2CCN(c3nc4ccccc4s3)C2)nn1,[M+H]+,59746,59748,316.08627,126,20.0,O=C(O)c1cn(C2CCN(c3nc4ccccc4s3)C2)nn1,4 +pos,val,5729,POS-C038210,O=C(O)c1cn(C2CCOC2)cn1,[M+H]+,501521,501523,183.07642,12,45.0,O=C(O)c1cn(C2CCOC2)cn1,7 +pos,val,5730,POS-C038214,O=C(O)c1cn(CC2CCCCN2)cc1C(F)(F)F,[M+H]+,505868,505870,277.11584,16,20.0,O=C(O)c1cn(CC2CCCCN2)cc1C(F)(F)F,7 +pos,val,5731,POS-C038227,O=C(O)c1cn[nH]c1-c1ccc(F)c(Cl)c1,[M+H]+,6299,6301,241.01746,46,60.0,O=C(O)c1c(-c2cc(Cl)c(F)cc2)[nH]nc1,7 +pos,val,5732,POS-C038241,O=C(O)c1cnc(-c2ccccc2F)s1,[M+H]+,447483,447485,224.0176,14,20.0,O=C(O)c1cnc(-c2ccccc2F)s1,7 +pos,val,5733,POS-C038247,O=C(O)c1cnc(Cc2ccc(F)cc2)s1,[M+H]+,20093,20095,238.03325,98,20.0,O=C(O)c1cnc(Cc2ccc(F)cc2)s1,7 +pos,val,5734,POS-C038270,O=C(O)c1cnc2ncc(Cl)cn12,[M+H]+,432250,432252,198.00648,56,60.0,O=C(O)c1cnc2ncc(Cl)cn12,7 +pos,val,5735,POS-C038281,O=C(O)c1cncc2c(C(F)(F)F)cccc12,[M+H]+,504833,504835,242.04234,9,20.0,O=C(O)c1c2cccc(C(F)(F)F)c2cnc1,5 +pos,val,5736,POS-C038286,O=C(O)c1cncn1-c1ccccc1Cl,[M+H]+,6749,6751,223.02688,150,20.0,O=C(O)c1cncn1-c1ccccc1Cl,6 +pos,val,5737,POS-C038293,O=C(O)c1cnn(-c2ccccn2)c1,[M+H]+,559762,559764,190.0611,27,45.0,O=C(O)c1cn(-c2ccccn2)nc1,7 +pos,val,5738,POS-C038307,O=C(O)c1cnn2c1NCC2,[M+H]+,430152,430154,154.0611,57,60.0,O=C(O)c1c2NCCn2nc1,4 +pos,val,5739,POS-C038313,O=C(O)c1cnn2ccncc12,[M+H]+,432565,432567,164.04545,32,60.0,O=C(O)c1c2cnccn2nc1,4 +pos,val,5740,POS-C038317,O=C(O)c1cnnn1-c1ccccc1,[M+H]+,559710,559712,190.0611,37,20.0,O=C(O)c1cnnn1-c1ccccc1,7 +pos,val,5741,POS-C038318,O=C(O)c1cnnn1-c1ccccc1Cl,[M+H]+,559427,559429,224.02213,122,45.0,O=C(O)c1cnnn1-c1ccccc1Cl,7 +pos,val,5742,POS-C038320,O=C(O)c1coc(-c2ccccc2)n1,[M+H]+,7408,7410,190.04987,20,45.0,O=C(O)c1coc(-c2ccccc2)n1,7 +pos,val,5743,POS-C038333,O=C(O)c1csc(-c2cnccn2)n1,[M+H]+,437001,437003,208.01752,36,20.0,O=C(O)c1csc(-c2nccnc2)n1,4 +pos,val,5744,POS-C038336,O=C(O)c1csc(C2CC2)n1,[M+H]+,433309,433311,170.02702,31,45.0,O=C(O)c1csc(C2CC2)n1,3 +pos,val,5745,POS-C038339,O=C(O)c1csc(CCNC(=O)C2CC=CCC2)n1,[M+H]+,451900,451902,281.09544,18,20.0,O=C(O)c1csc(CCNC(=O)C2CC=CCC2)n1,4 +pos,val,5746,POS-C038341,O=C(O)c1csc(CCNC(=O)c2ccccn2)n1,[M+H]+,22720,22722,278.05939,56,20.0,O=C(O)c1csc(CCNC(=O)c2ccccn2)n1,4 +pos,val,5747,POS-C038345,O=C(O)c1csc(Cc2ccccc2)n1,[M+H]+,20947,20949,220.04268,30,45.0,O=C(O)c1csc(Cc2ccccc2)n1,7 +pos,val,5748,POS-C038354,O=C(O)c1csc2ncc(Cl)cc12,[M+H]+,502203,502205,213.9724,35,20.0,O=C(O)c1csc2ncc(Cl)cc12,4 +pos,val,5749,POS-C038364,O=C(O)c1nc(-c2ccccc2)oc1C1CC1,[M+H]+,37520,37522,230.08117,34,60.0,O=C(O)c1c(C2CC2)oc(-c2ccccc2)n1,7 +pos,val,5750,POS-C038382,O=C(O)c1nccc2occc12,[M+H]+,437150,437152,164.03422,37,20.0,O=C(O)c1c2ccoc2ccn1,7 +pos,val,5751,POS-C038383,O=C(O)c1ncccc1-n1ncc2ccccc21,[M+H]+,54954,54956,240.07675,77,60.0,O=C(O)c1c(-n2ncc3ccccc32)cccn1,4 +pos,val,5752,POS-C038404,O=C(O)c1nn(-c2ccccc2)c2c1CCC2,[M+H]+,38486,38488,229.09715,150,20.0,O=C(O)c1nn(-c2ccccc2)c2c1CCC2,5 +pos,val,5753,POS-C038412,O=C(O)c1nnn(-c2ccc(Cl)cc2)c1-c1ccncc1,[M+H]+,80611,80613,301.04868,21,15.0,O=C(O)c1nnn(-c2ccc(Cl)cc2)c1-c1ccncc1,4 +pos,val,5754,POS-C038423,O=C(O)c1sc(-c2ccccc2)nc1C(F)F,[M+H]+,19612,19614,256.02383,11,20.0,O=C(O)c1c(C(F)F)nc(-c2ccccc2)s1,7 +pos,val,5755,POS-C038440,O=C(OC1CCCC1)N1CCN(C2CC2)CC1Cc1ccccc1,[M+H]+,540501,540503,329.22235,40,30.0,O=C(OC1CCCC1)N1CCN(C2CC2)CC1Cc1ccccc1,7 +pos,val,5756,POS-C038446,O=C(OCC#CCSc1nc2ccccc2s1)c1ccco1,[M+H]+,116763,116765,330.02531,51,60.0,O=C(OCC#CCSc1nc2ccccc2s1)c1ccco1,7 +pos,val,5757,POS-C038447,O=C(OCC(=O)N1CCN(c2ccc(F)cc2)CC1)c1cncc(Br)c1,[M+H]+,472300,472302,422.05101,14,20.0,O=C(OCC(=O)N1CCN(c2ccc(F)cc2)CC1)c1cncc(Br)c1,4 +pos,val,5758,POS-C038448,O=C(OCC(=O)c1cccc2ccccc12)c1cccc(N2C(=O)C3CC=CCC3C2=O)c1,[M+H]+,390770,390772,440.14925,8,20.0,O=C(OCC(=O)c1cccc2ccccc12)c1cccc(N2C(=O)C3CC=CCC3C2=O)c1,2 +pos,val,5759,POS-C038452,O=C(OCC12OC1C=CC(OC(=O)c1ccccc1)C2O)c1ccccc1,[M+H]+,306084,306086,367.11761,11,15.0,O=C(OCC12OC1C=CC(OC(=O)c1ccccc1)C2O)c1ccccc1,7 +pos,val,5760,POS-C038465,O=C(OCOC(=O)[C@H]1CCCN1C(=O)CCCCC(=O)N1CCC[C@@H]1C(=O)OCOC(=O)OC1CCOCC1)OC1CCOCC1,[M+H]+,407157,407159,657.28653,39,60.0,O=C(OCOC(=O)[C@H]1CCCN1C(=O)CCCCC(=O)N1CCC[C@@H]1C(=O)OCOC(=O)OC1CCOCC1)OC1CCOCC1,7 +pos,val,5761,POS-C038467,O=C(OC[C@H]1O[C@@H](Oc2c(-c3cc(O)c(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@H]1O)c1cc(O)c(O)c(O)c1,[M+H]+,397858,397860,633.10863,37,20.0,O=C(OC[C@H]1O[C@@H](Oc2c(-c3cc(O)c(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@H]1O)c1cc(O)c(O)c(O)c1,7 +pos,val,5762,POS-C038483,O=C(OCc1ccccc1)[C@@H]1C[C@@H](O)CN1C(=O)OCc1ccccc1,[M+H]+,285970,285972,356.14925,21,60.0,O=C(OCc1ccccc1)[C@@H]1C[C@@H](O)CN1C(=O)OCc1ccccc1,4 +pos,val,5763,POS-C038486,O=C(OCc1ccccc1)c1cccc(-c2nnc(-c3ccccc3)o2)c1,[M+H]+,328359,328361,357.12337,6,20.0,O=C(OCc1ccccc1)c1cccc(-c2nnc(-c3ccccc3)o2)c1,7 +pos,val,5764,POS-C038500,O=C(O[C@H]1CN2CCC1CC2)N1CCc2ccccc2[C@@H]1c1ccccc1,[M+H]+,355768,355770,363.2067,45,45.0,O=C(O[C@H]1CN2CCC1CC2)N1CCc2ccccc2[C@@H]1c1ccccc1,36 +pos,val,5765,POS-C038502,O=C(Oc1c(-c2ccccc2)c(=O)n2c3c(cccc13)CCC2)c1ccccc1,[M+H]+,373479,373481,382.14377,29,20.0,O=C(Oc1c(-c2ccccc2)c(=O)n2c3c(cccc13)CCC2)c1ccccc1,7 +pos,val,5766,POS-C038509,O=C(Oc1ccc(NC2=NS(=O)(=O)c3ccccc32)cc1)c1cccnc1,[M+H]+,238994,238996,380.06995,24,20.0,O=C(Oc1ccc(NC2=NS(=O)(=O)c3ccccc32)cc1)c1cccnc1,7 +pos,val,5767,POS-C038530,O=C(c1[nH]nc2c(=O)[nH]cnc12)N(Cc1ccccc1F)C1CC1,[M+H]+,120829,120831,328.12043,21,30.0,O=C(c1c2nc[nH]c(=O)c2n[nH]1)N(Cc1ccccc1F)C1CC1,4 +pos,val,5768,POS-C038535,O=C(c1c(F)cccc1Cl)N1CCC(CSCc2ccco2)CC1,[M+H]+,212383,212385,368.08818,12,20.0,O=C(c1c(F)cccc1Cl)N1CCC(CSCc2ccco2)CC1,3 +pos,val,5769,POS-C038537,O=C(c1c(F)cccc1Cl)N1CCN(CC(O)c2ccco2)CC1,[M+H]+,170088,170090,353.10627,44,60.0,O=C(c1c(F)cccc1Cl)N1CCN(CC(O)c2ccco2)CC1,7 +pos,val,5770,POS-C038538,O=C(c1c(F)cccc1F)N1CC(COc2cccnc2)C1,[M+H]+,120336,120338,305.10961,27,60.0,O=C(c1c(F)cccc1F)N1CC(COc2cccnc2)C1,7 +pos,val,5771,POS-C038539,O=C(c1c(F)cccc1F)N1CCN(c2ncc(Cl)s2)CC1,[M+H]+,57191,57193,344.04304,79,20.0,O=C(c1c(F)cccc1F)N1CCN(c2ncc(Cl)s2)CC1,7 +pos,val,5772,POS-C038545,O=C(c1c[nH]c2cc([N+](=O)[O-])ccc12)N1CCc2nc[nH]c2C1,[M+H]+,86224,86226,312.10911,20,20.0,O=C(c1c[nH]c2c1ccc([N+](=O)[O-])c2)N1CCc2c(C1)[nH]cn2,4 +pos,val,5773,POS-C038552,O=C(c1cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2CN2CCOCC2)OCO3)n2c1CCCC2)N(c1ccccc1)c1ccc(O)cc1,[M+H]+,421552,421554,711.31771,6,20.0,O=C(c1c2CCCCn2c(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2CN2CCOCC2)OCO3)c1)N(c1ccccc1)c1ccc(O)cc1,7 +pos,val,5774,POS-C038557,O=C(c1cc(-c2ccccc2)on1)N1CCC(COc2ccc(F)cn2)C1,[M+H]+,481783,481785,368.1405,21,30.0,O=C(c1cc(-c2ccccc2)on1)N1CCC(COc2ccc(F)cn2)C1,4 +pos,val,5775,POS-C038558,O=C(c1cc(-c2ccccc2)on1)N1CCC(CSCc2ccco2)CC1,[M+H]+,313219,313221,383.14239,13,20.0,O=C(c1cc(-c2ccccc2)on1)N1CCC(CSCc2ccco2)CC1,4 +pos,val,5776,POS-C038576,O=C(c1cc(=O)c2ccccc2[nH]1)N1CCN(c2cccc(C(F)(F)F)c2)CC1,[M+H]+,305052,305054,402.14239,70,45.0,O=C(c1cc(=O)c2ccccc2[nH]1)N1CCN(c2cccc(C(F)(F)F)c2)CC1,7 +pos,val,5777,POS-C038585,O=C(c1cc(C2CC2)[nH]n1)N1CC2CN(c3ncccn3)CC2C1,[M+H]+,525176,525178,325.17713,96,20.0,O=C(c1cc(C2CC2)[nH]n1)N1CC2CN(c3ncccn3)CC2C1,7 +pos,val,5778,POS-C038588,O=C(c1cc(C2CC2)ncn1)N1CCN(c2ncccn2)CC1,[M+H]+,518381,518383,311.16148,44,20.0,O=C(c1cc(C2CC2)ncn1)N1CCN(c2ncccn2)CC1,7 +pos,val,5779,POS-C038600,O=C(c1cc(Cl)sc1Cl)N1CCN(c2nc3c(F)cc(F)cc3s2)CC1,[M+H]+,116218,116220,433.97614,63,20.0,O=C(c1c(Cl)sc(Cl)c1)N1CCN(c2nc3c(F)cc(F)cc3s2)CC1,4 +pos,val,5780,POS-C038602,O=C(c1cc(F)c(Cl)cc1F)N1CCCCC1c1ncon1,[M+H]+,57175,57177,328.06589,17,20.0,O=C(c1cc(F)c(Cl)cc1F)N1CCCCC1c1nocn1,4 +pos,val,5781,POS-C038604,O=C(c1cc(F)cc(F)c1)N1CCC(c2nncn2C2CC2)CC1,[M+H]+,170578,170580,333.15214,8,20.0,O=C(c1cc(F)cc(F)c1)N1CCC(c2nncn2C2CC2)CC1,7 +pos,val,5782,POS-C038622,O=C(c1cc2cc(Cl)ccc2[nH]1)N1CCCCC1c1ncc[nH]1,[M+H]+,467441,467443,329.11636,42,30.0,O=C(c1cc2c(ccc(Cl)c2)[nH]1)N1CCCCC1c1ncc[nH]1,7 +pos,val,5783,POS-C038624,O=C(c1cc2ccc(Cl)cc2[nH]1)N1CC(C2CCOC2)C1,[M+H]+,129495,129497,305.10513,74,60.0,O=C(c1cc2c(cc(Cl)cc2)[nH]1)N1CC(C2CCOC2)C1,4 +pos,val,5784,POS-C038625,O=C(c1cc2ccc(OC(F)(F)F)cc2[nH]1)N1CC2CCC1C2,[M+H]+,123060,123062,325.11584,32,20.0,O=C(c1cc2c(cc(OC(F)(F)F)cc2)[nH]1)N1CC2CCC1C2,4 +pos,val,5785,POS-C038627,O=C(c1cc2ccccc2[nH]1)N1CC(Cn2cc(Cl)cn2)C1,[M+H]+,122743,122745,315.10071,51,60.0,O=C(c1cc2ccccc2[nH]1)N1CC(Cn2cc(Cl)cn2)C1,7 +pos,val,5786,POS-C038641,O=C(c1cc2ccccn2c1)N1CCCC(Oc2ncc(Br)cn2)C1,[M+H]+,205531,205533,401.06076,13,20.0,O=C(c1cc2ccccn2c1)N1CCCC(Oc2ncc(Br)cn2)C1,4 +pos,val,5787,POS-C038643,O=C(c1cc2n(n1)C(C(F)(F)F)CC(c1ccc(Br)cc1)N2)N1CCCCC1,[M+H]+,251197,251199,457.08453,25,60.0,O=C(c1cc2n(n1)C(C(F)(F)F)CC(c1ccc(Br)cc1)N2)N1CCCCC1,4 +pos,val,5788,POS-C038650,O=C(c1cc[nH]c(=O)c1)N1CCC(Cc2ccc(F)cc2)C1,[M+H]+,166776,166778,301.13468,96,20.0,O=C(c1cc(=O)[nH]cc1)N1CCC(Cc2ccc(F)cc2)C1,4 +pos,val,5789,POS-C038651,O=C(c1ccc(-c2c(Cl)cccc2Cl)o1)N1CC2CC(C1)c1cccc(=O)n1C2,[M+H]+,328862,328864,429.07672,19,45.0,O=C(c1ccc(-c2c(Cl)cccc2Cl)o1)N1CC2CC(C1)c1cccc(=O)n1C2,4 +pos,val,5790,POS-C038654,O=C(c1ccc(-c2cccc(Cl)c2)cc1)N1CC(n2cc(COc3ccccc3)nn2)C1,[M+H]+,373875,373877,445.14258,15,15.0,O=C(c1ccc(-c2cccc(Cl)c2)cc1)N1CC(n2cc(COc3ccccc3)nn2)C1,7 +pos,val,5791,POS-C038657,O=C(c1ccc(-c2ccccc2)cc1)N1CC2CC3CC2C1C3O,[M+H]+,541957,541959,320.1645,19,20.0,O=C(c1ccc(-c2ccccc2)cc1)N1CC2CC3CC2C1C3O,4 +pos,val,5792,POS-C038662,O=C(c1ccc(-c2ccsc2)cc1)N1CCCN(C2CCOC2)CC1,[M+H]+,483762,483764,357.16312,99,20.0,O=C(c1ccc(-c2ccsc2)cc1)N1CCCN(C2CCOC2)CC1,4 +pos,val,5793,POS-C038663,O=C(c1ccc(-c2ccsc2)cc1)N1CCc2ncncc2C1,[M+H]+,202216,202218,322.10086,19,60.0,O=C(c1ccc(-c2ccsc2)cc1)N1CCc2ncncc2C1,4 +pos,val,5794,POS-C038667,O=C(c1ccc(-c2n[nH]c(C3CC3)n2)cc1)N1CCOCC1CCO,[M+H]+,225715,225717,343.17647,11,45.0,O=C(c1ccc(-c2n[nH]c(C3CC3)n2)cc1)N1CCOCC1CCO,7 +pos,val,5795,POS-C038681,O=C(c1ccc(=O)[nH]c1)N1CCN2C(=O)NCC2C1,[M+H]+,27047,27049,263.11387,106,20.0,O=C(c1c[nH]c(=O)cc1)N1CCN2C(=O)NCC2C1,4 +pos,val,5796,POS-C038687,O=C(c1ccc(Br)cc1)N1CCc2ccccc2C1,[M+H]+,515741,515743,316.03315,26,45.0,O=C(c1ccc(Br)cc1)N1CCc2ccccc2C1,4 +pos,val,5797,POS-C038688,O=C(c1ccc(Br)cc1)N1CCc2nc[nH]c2C1,[M+H]+,37593,37595,306.02365,40,20.0,O=C(c1ccc(Br)cc1)N1CCc2nc[nH]c2C1,4 +pos,val,5798,POS-C038691,O=C(c1ccc(Br)o1)N(CCc1cccs1)C1CC1,[M+H]+,60173,60175,340.00014,41,60.0,O=C(c1ccc(Br)o1)N(CCc1cccs1)C1CC1,4 +pos,val,5799,POS-C038703,O=C(c1ccc(C(F)(F)F)cc1)N1CCN(c2nnc3ccccn23)CC1,[M+H]+,203658,203660,376.13797,73,20.0,O=C(c1ccc(C(F)(F)F)cc1)N1CCN(c2nnc3ccccn23)CC1,6 +pos,val,5800,POS-C038709,O=C(c1ccc(C(F)(F)F)nc1)N1CCC(Cn2nc(-c3ccccc3)ccc2=O)CC1,[M+H]+,349764,349766,443.16894,13,45.0,O=C(c1ccc(C(F)(F)F)nc1)N1CCC(Cn2nc(-c3ccccc3)ccc2=O)CC1,7 +pos,val,5801,POS-C038720,O=C(c1ccc(COc2ccc(Br)cc2)cc1)N1CCCC1,[M+H]+,208610,208612,360.05937,17,30.0,O=C(c1ccc(COc2ccc(Br)cc2)cc1)N1CCCC1,7 +pos,val,5802,POS-C038733,O=C(c1ccc(Cl)cc1Cl)N1CC(Oc2ccncc2)C1,[M+H]+,83098,83100,323.03486,26,30.0,O=C(c1ccc(Cl)cc1Cl)N1CC(Oc2ccncc2)C1,7 +pos,val,5803,POS-C038737,O=C(c1ccc(Cn2cc(Br)cn2)o1)N1N=C(C(F)F)CC1(O)C(F)F,[M+H]+,55882,55884,439.00234,78,20.0,O=C(c1ccc(Cn2cc(Br)cn2)o1)N1N=C(C(F)F)CC1(O)C(F)F,4 +pos,val,5804,POS-C038740,O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)(C2CCCCN2)C1,[M+H]+,310553,310555,532.07034,35,20.0,O=C(c1c(Nc2c(F)cc(I)cc2)c(F)c(F)cc1)N1CC(O)(C2CCCCN2)C1,15 +pos,val,5805,POS-C038744,O=C(c1ccc(F)cc1)N1CCC(c2nc3ccccc3o2)CC1,[M+H]+,243436,243438,325.13468,38,20.0,O=C(c1ccc(F)cc1)N1CCC(c2nc3ccccc3o2)CC1,6 +pos,val,5806,POS-C038746,O=C(c1ccc(F)cc1)N1CCCC(c2nnc(Cc3ccc(F)cc3)o2)C1,[M+H]+,306557,306559,384.15181,9,60.0,O=C(c1ccc(F)cc1)N1CCCC(c2nnc(Cc3ccc(F)cc3)o2)C1,4 +pos,val,5807,POS-C038751,O=C(c1ccc(F)cc1)N1CCc2nc(COc3ccccc3)oc2C1,[M+H]+,276483,276485,353.1296,17,20.0,O=C(c1ccc(F)cc1)N1CCc2c(C1)oc(COc1ccccc1)n2,4 +pos,val,5808,POS-C038757,O=C(c1ccc(N2C(=O)CCC2=O)cc1)N1CCC(Oc2nccc(C(F)(F)F)n2)CC1,[M+H]+,306675,306677,449.14312,7,20.0,O=C(c1ccc(N2C(=O)CCC2=O)cc1)N1CCC(Oc2nccc(C(F)(F)F)n2)CC1,4 +pos,val,5809,POS-C038758,O=C(c1ccc(N2CCCCS2(=O)=O)cc1)N1CCOCC1,[M+H]+,106075,106077,325.12165,35,20.0,O=C(c1ccc(N2CCCCS2(=O)=O)cc1)N1CCOCC1,7 +pos,val,5810,POS-C038761,O=C(c1ccc(N2CCOCC2)cc1)N1CC(Cn2ccnn2)C1,[M+H]+,184750,184752,328.1768,32,60.0,O=C(c1ccc(N2CCOCC2)cc1)N1CC(Cn2ccnn2)C1,12 +pos,val,5811,POS-C038765,O=C(c1ccc(NC2=NC3CS(=O)(=O)CC3S2)cc1)N1CCN(c2ccccn2)CC1,[M+H]+,316199,316201,458.13151,21,20.0,O=C(c1ccc(NC2=NC3CS(=O)(=O)CC3S2)cc1)N1CCN(c2ccccn2)CC1,7 +pos,val,5812,POS-C038767,O=C(c1ccc(NCC2CC2)nc1)N1CCCCC1c1nnc2n1CCCC2,[M+H]+,324472,324474,381.23974,19,30.0,O=C(c1cnc(NCC2CC2)cc1)N1CCCCC1c1nnc2CCCCn21,4 +pos,val,5813,POS-C038786,O=C(c1ccc(OCC2CCCN(C(=O)c3ccc(F)c(F)c3)C2)cc1)N1CCOCC1,[M+H]+,366980,366982,445.19334,10,60.0,O=C(c1ccc(OCC2CCCN(C(=O)c3cc(F)c(F)cc3)C2)cc1)N1CCOCC1,7 +pos,val,5814,POS-C038808,O=C(c1ccc2c(c1)OCO2)N1CCC(Nc2cccnc2)C1,[M+H]+,167748,167750,312.13427,15,60.0,O=C(c1ccc2c(c1)OCO2)N1CCC(Nc2cccnc2)C1,7 +pos,val,5815,POS-C038811,O=C(c1ccc2c(c1)OCO2)N1CCCN(C2CCSCC2)CC1,[M+H]+,230997,230999,349.15804,20,20.0,O=C(c1ccc2c(c1)OCO2)N1CCCN(C2CCSCC2)CC1,7 +pos,val,5816,POS-C038817,O=C(c1ccc2c(c1)OCO2)N1CCn2c(nnc2-c2ccccc2)C1,[M+H]+,242145,242147,349.12952,25,60.0,O=C(c1ccc2c(c1)OCO2)N1CCn2c(nnc2-c2ccccc2)C1,7 +pos,val,5817,POS-C038825,O=C(c1ccc2ccccc2c1)c1nn(-c2ccccc2)c2nc(=O)cc(-c3ccccc3)n12,[M+H]+,397407,397409,443.15025,7,20.0,O=C(c1cc2ccccc2cc1)c1nn(-c2ccccc2)c2nc(=O)cc(-c3ccccc3)n12,3 +pos,val,5818,POS-C038831,O=C(c1ccc2n[nH]nc2c1)N1CCCC(n2cc(CO)nn2)C1,[M+H]+,97647,97649,328.15165,29,20.0,O=C(c1cc2n[nH]nc2cc1)N1CCCC(n2cc(CO)nn2)C1,4 +pos,val,5819,POS-C038836,O=C(c1ccc2nccnc2c1)N1CC2(CC(c3ccccc3)C2)C1,[M+H]+,306922,306924,330.16009,17,20.0,O=C(c1ccc2nccnc2c1)N1CC2(CC(c3ccccc3)C2)C1,4 +pos,val,5820,POS-C038843,O=C(c1ccc2nnc(C(F)F)n2c1)N1CCC1c1ccc(Cl)cc1,[M+H]+,157228,157230,363.08187,86,20.0,O=C(c1cn2c(C(F)F)nnc2cc1)N1CCC1c1ccc(Cl)cc1,4 +pos,val,5821,POS-C038845,O=C(c1ccc2nnnn2c1)N1CCCC1Cc1ccccc1,[M+H]+,523094,523096,308.15059,150,20.0,O=C(c1cn2nnnc2cc1)N1CCCC1Cc1ccccc1,4 +pos,val,5822,POS-C038850,O=C(c1ccc[nH]c1=O)N1CCCC(c2ccn[nH]2)C1,[M+H]+,510173,510175,273.1346,119,20.0,O=C(c1ccc[nH]c1=O)N1CCCC(c2ccn[nH]2)C1,4 +pos,val,5823,POS-C038852,O=C(c1cccc(-c2ccc(N3CCCCCC3)nc2)c1)N1CCC2(CC1)OCCO2,[M+H]+,380666,380668,422.24382,150,20.0,O=C(c1cccc(-c2cnc(N3CCCCCC3)cc2)c1)N1CCC2(CC1)OCCO2,6 +pos,val,5824,POS-C038859,O=C(c1cccc(Br)c1)N1CCC(n2ccnn2)CC1,[M+H]+,62721,62723,335.0502,13,20.0,O=C(c1cc(Br)ccc1)N1CCC(n2ccnn2)CC1,9 +pos,val,5825,POS-C038864,O=C(c1cccc(C(F)(F)F)c1)N1CCN(c2nc(CN3CCOCC3)cs2)CC1,[M+H]+,288922,288924,441.15666,50,20.0,O=C(c1cccc(C(F)(F)F)c1)N1CCN(c2nc(CN3CCOCC3)cs2)CC1,4 +pos,val,5826,POS-C038875,O=C(c1cccc(I)c1)N1CCN(c2ccccn2)CC1,[M+H]+,462153,462155,394.04109,82,20.0,O=C(c1cccc(I)c1)N1CCN(c2ccccn2)CC1,7 +pos,val,5827,POS-C038889,O=C(c1cccc2[nH]ccc12)N1CCCC1c1nc(-c2cccc(Cl)c2)no1,[M+H]+,303997,303999,393.11128,7,20.0,O=C(c1cccc2[nH]ccc12)N1CCCC1c1nc(-c2cccc(Cl)c2)no1,7 +pos,val,5828,POS-C038898,O=C(c1cccc2ccccc12)N1CCN(Cc2nnnn2-c2cccc(F)c2)CC1,[M+H]+,349859,349861,417.18336,9,15.0,O=C(c1cccc2ccccc12)N1CCN(Cc2nnnn2-c2cccc(F)c2)CC1,7 +pos,val,5829,POS-C038901,O=C(c1ccccc1)C1CCN(C(=O)c2nnn(-c3ccccc3)c2-n2cccc2)CC1,[M+H]+,375165,375167,426.19245,105,20.0,O=C(c1ccccc1)C1CCN(C(=O)c2nnn(-c3ccccc3)c2-n2cccc2)CC1,4 +pos,val,5830,POS-C038904,O=C(c1ccccc1)N1CC2CC1(C(=O)O)C2,[M+H]+,40794,40796,232.09682,108,20.0,O=C(c1ccccc1)N1CC2CC1(C(=O)O)C2,7 +pos,val,5831,POS-C038910,O=C(c1ccccc1)N1CCCc2ccc(NS(=O)(=O)C3CCCCC3)cc21,[M+H]+,340916,340918,399.17369,20,30.0,O=C(c1ccccc1)N1CCCc2ccc(NS(=O)(=O)C3CCCCC3)cc21,7 +pos,val,5832,POS-C038920,O=C(c1ccccc1)c1ccccc1NC(=O)[C@@H]1CCCN1Cc1ccccc1,[M+H]+,375548,375550,385.19105,4,20.0,O=C(c1ccccc1)c1ccccc1NC(=O)[C@@H]1CCCN1Cc1ccccc1,7 +pos,val,5833,POS-C038922,O=C(c1ccccc1-n1cnnn1)N1CCN(c2ccccc2)CC1,[M+H]+,211967,211969,335.16148,68,60.0,O=C(c1ccccc1-n1cnnn1)N1CCN(c2ccccc2)CC1,7 +pos,val,5834,POS-C038926,O=C(c1ccccc1Br)N1CCN(c2ccc(N3CCCCC3)nn2)CC1,[M+H]+,291531,291533,430.1237,5,20.0,O=C(c1ccccc1Br)N1CCN(c2ccc(N3CCCCC3)nn2)CC1,5 +pos,val,5835,POS-C038929,O=C(c1ccccc1C(F)(F)F)N1CCC(N2CC(=O)N(C3CC3)C2=O)CC1,[M+H]+,251762,251764,396.15295,10,60.0,O=C(c1ccccc1C(F)(F)F)N1CCC(N2CC(=O)N(C3CC3)C2=O)CC1,7 +pos,val,5836,POS-C038938,O=C(c1ccccc1Cl)c1nccc2c1[nH]c1ccccc12,[M+H]+,198156,198158,307.06327,14,20.0,O=C(c1ccccc1Cl)c1nccc2c1[nH]c1ccccc12,7 +pos,val,5837,POS-C038943,O=C(c1ccccc1O)N1CCC(c2ccco2)C1,[M+H]+,91538,91540,258.11247,40,60.0,O=C(c1ccccc1O)N1CCC(c2ccco2)C1,4 +pos,val,5838,POS-C038947,O=C(c1ccccc1S(=O)(=O)C(F)F)N(CCc1cccs1)C1CC1,[M+H]+,467500,467502,386.06907,22,30.0,O=C(c1ccccc1S(=O)(=O)C(F)F)N(CCc1cccs1)C1CC1,4 +pos,val,5839,POS-C038952,O=C(c1ccccn1)N1CCSC(c2cccs2)CC1,[M+H]+,457463,457465,305.07768,35,60.0,O=C(c1ccccn1)N1CCSC(c2cccs2)CC1,4 +pos,val,5840,POS-C038956,O=C(c1cccnc1)N1CC(S(=O)(=O)C2CCCCC2)C1,[M+H]+,459619,459621,309.12674,16,20.0,O=C(c1cccnc1)N1CC(S(=O)(=O)C2CCCCC2)C1,7 +pos,val,5841,POS-C038964,O=C(c1ccco1)N(CCc1cccs1)C1CCOCC1,[M+H]+,140789,140791,306.11584,64,20.0,O=C(c1ccco1)N(CCc1cccs1)C1CCOCC1,4 +pos,val,5842,POS-C038969,O=C(c1ccco1)N1CCN(C(=O)c2cc3ccccc3o2)CC1,[M+H]+,204480,204482,325.11828,22,20.0,O=C(c1ccco1)N1CCN(C(=O)c2cc3ccccc3o2)CC1,7 +pos,val,5843,POS-C038971,O=C(c1ccco1)N1CCN(c2ccc3cc(S(=O)(=O)N4CCCC4)ccc3n2)CC1,[M+H]+,338326,338328,441.1591,22,20.0,O=C(c1ccco1)N1CCN(c2ccc3cc(S(=O)(=O)N4CCCC4)ccc3n2)CC1,7 +pos,val,5844,POS-C038976,O=C(c1ccco1)N1CCN(c2ncncc2-c2nc(-c3ccccc3F)no2)CC1,[M+H]+,304239,304241,421.14189,90,20.0,O=C(c1ccco1)N1CCN(c2ncncc2-c2nc(-c3ccccc3F)no2)CC1,7 +pos,val,5845,POS-C038982,O=C(c1cccs1)N(Cc1ccc(-c2cccc(C(F)(F)F)c2)o1)C1CCS(=O)(=O)C1,[M+H]+,485809,485811,470.07021,6,15.0,O=C(c1cccs1)N(Cc1ccc(-c2cc(C(F)(F)F)ccc2)o1)C1CCS(=O)(=O)C1,4 +pos,val,5846,POS-C038983,O=C(c1cccs1)N1CC(c2nc(-c3ccccc3)no2)C1,[M+H]+,119349,119351,312.08012,23,20.0,O=C(c1cccs1)N1CC(c2nc(-c3ccccc3)no2)C1,7 +pos,val,5847,POS-C038986,O=C(c1cccs1)N1CCCC(c2n[nH]c(C3CC3)n2)C1,[M+H]+,101173,101175,303.12741,83,45.0,O=C(c1cccs1)N1CCCC(c2n[nH]c(C3CC3)n2)C1,14 +pos,val,5848,POS-C038987,O=C(c1cccs1)N1CCCN(C2CCSCC2)CC1,[M+H]+,514825,514827,311.12463,56,20.0,O=C(c1cccs1)N1CCCN(C2CCSCC2)CC1,7 +pos,val,5849,POS-C038988,O=C(c1cccs1)N1CCCSCC1CN1CCCCC1,[M+H]+,152702,152704,325.14028,20,30.0,O=C(c1cccs1)N1CCCSCC1CN1CCCCC1,7 +pos,val,5850,POS-C038989,O=C(c1cccs1)N1CCN(C(=O)C2CC2c2cccs2)CC1,[M+H]+,523778,523780,347.08825,89,20.0,O=C(c1cccs1)N1CCN(C(=O)C2CC2c2cccs2)CC1,4 +pos,val,5851,POS-C038990,O=C(c1cccs1)N1CCN(C(=O)N2CCCCCC2)CC1,[M+H]+,150577,150579,322.15837,7,20.0,O=C(c1cccs1)N1CCN(C(=O)N2CCCCCC2)CC1,7 +pos,val,5852,POS-C038999,O=C(c1ccn[nH]1)N1CCN(c2ncc(Cl)cc2Cl)CC1,[M+H]+,39328,39330,326.05699,15,30.0,O=C(c1ccn[nH]1)N1CCN(c2c(Cl)cc(Cl)cn2)CC1,4 +pos,val,5853,POS-C039004,O=C(c1ccnc(OC2CCOC2)c1)N1CCC(Oc2cnccn2)CC1,[M+H]+,260446,260448,371.17138,34,30.0,O=C(c1cc(OC2CCOC2)ncc1)N1CCC(Oc2nccnc2)CC1,7 +pos,val,5854,POS-C039007,O=C(c1ccnc(OCC(F)F)c1)N1CCN(C(=O)N2CCOCC2)CC1,[M+H]+,186094,186096,385.16819,52,60.0,O=C(c1cc(OCC(F)F)ncc1)N1CCN(C(=O)N2CCOCC2)CC1,7 +pos,val,5855,POS-C039008,O=C(c1ccnc2nc(CC3CC3)[nH]c12)N1CCOCC12CCC2,[M+H]+,225218,225220,327.18155,113,60.0,O=C(c1c2[nH]c(CC3CC3)nc2ncc1)N1CCOCC12CCC2,7 +pos,val,5856,POS-C039011,O=C(c1ccncc1)N1CC(Cn2cc(Br)cn2)C1,[M+H]+,39224,39226,321.03455,25,20.0,O=C(c1ccncc1)N1CC(Cn2cc(Br)cn2)C1,4 +pos,val,5857,POS-C039015,O=C(c1ccncc1)N1c2ccccc2Sc2ccccc21,[M+H]+,198470,198472,305.07431,14,20.0,O=C(c1ccncc1)N1c2ccccc2Sc2ccccc21,7 +pos,val,5858,POS-C039026,O=C(c1ccoc1)N1CCN(C2CCS(=O)(=O)CC2)CC1,[M+H]+,75575,75577,313.12165,27,60.0,O=C(c1ccoc1)N1CCN(C2CCS(=O)(=O)CC2)CC1,9 +pos,val,5859,POS-C039028,O=C(c1ccoc1)N1CCN(c2ccc(C(F)(F)F)nn2)CC1,[M+H]+,509392,509394,327.10634,17,60.0,O=C(c1ccoc1)N1CCN(c2ccc(C(F)(F)F)nn2)CC1,7 +pos,val,5860,POS-C039030,O=C(c1ccsc1)N(Cc1ccoc1)Cc1cccs1,[M+H]+,86372,86374,304.04605,22,60.0,O=C(c1ccsc1)N(Cc1ccoc1)Cc1cccs1,4 +pos,val,5861,POS-C039031,O=C(c1ccsc1)N(Cc1ccsc1)Cc1ccccn1,[M+H]+,121376,121378,315.06203,37,60.0,O=C(c1ccsc1)N(Cc1ccsc1)Cc1ccccn1,7 +pos,val,5862,POS-C039040,O=C(c1ccsc1)N1CCCCC1CCN1CCOCC1,[M+H]+,521123,521125,309.16312,17,20.0,O=C(c1ccsc1)N1CCCCC1CCN1CCOCC1,6 +pos,val,5863,POS-C039062,O=C(c1cnc2[nH]c(=O)[nH]c(=O)c2c1)N1Cc2ccccc2C(c2ccccc2)C1,[M+H]+,348250,348252,399.14517,14,30.0,O=C(c1cnc2[nH]c(=O)[nH]c(=O)c2c1)N1Cc2ccccc2C(c2ccccc2)C1,7 +pos,val,5864,POS-C039066,O=C(c1cnc2ccccc2n1)N(Cc1ccsc1)C1CC1,[M+H]+,162500,162502,310.10086,25,60.0,O=C(c1cnc2ccccc2n1)N(Cc1ccsc1)C1CC1,4 +pos,val,5865,POS-C039067,O=C(c1cnc2ccccc2n1)N1CC2CN(c3nccc(C(F)(F)F)n3)CC2C1,[M+H]+,537405,537407,415.14887,11,60.0,O=C(c1cnc2ccccc2n1)N1CC2CN(c3nccc(C(F)(F)F)n3)CC2C1,7 +pos,val,5866,POS-C039079,O=C(c1cncc(Br)c1)N1CCC(COc2ccc(F)cn2)C1,[M+H]+,122310,122312,380.04044,25,30.0,O=C(c1cncc(Br)c1)N1CCC(COc2ccc(F)cn2)C1,7 +pos,val,5867,POS-C039081,O=C(c1cncc(Br)c1)N1CCN(C(=O)c2cc(-c3ccncc3)n[nH]2)CC1,[M+H]+,242444,242446,441.06691,30,60.0,O=C(c1cc(Br)cnc1)N1CCN(C(=O)c2cc(-c3ccncc3)n[nH]2)CC1,4 +pos,val,5868,POS-C039091,O=C(c1cnccn1)N1CC(Cn2cc(Br)cn2)C1,[M+H]+,449211,449213,322.0298,10,20.0,O=C(c1cnccn1)N1CC(Cn2cc(Br)cn2)C1,4 +pos,val,5869,POS-C039094,O=C(c1cnccn1)N1CCCC1c1nc(-c2cccc(C(F)(F)F)c2)no1,[M+H]+,471907,471909,390.11723,5,30.0,O=C(c1cnccn1)N1CCCC1c1nc(-c2cccc(C(F)(F)F)c2)no1,4 +pos,val,5870,POS-C039101,O=C(c1cnn2c1CCCC2)N1CCC(n2ccc(C(F)(F)F)n2)CC1,[M+H]+,179057,179059,368.16927,9,20.0,O=C(c1c2CCCCn2nc1)N1CCC(n2ccc(C(F)(F)F)n2)CC1,7 +pos,val,5871,POS-C039115,O=C(c1coc(C2CCOCC2)n1)N1CCCc2ccc(F)cc21,[M+H]+,473628,473630,331.14525,94,20.0,O=C(c1coc(C2CCOCC2)n1)N1CCCc2c1cc(F)cc2,7 +pos,val,5872,POS-C039127,O=C(c1csnn1)N(CCC1CC2CCC1C2)C1CC1,[M+H]+,108920,108922,292.14781,114,20.0,O=C(c1csnn1)N(CCC1CC2CCC1C2)C1CC1,7 +pos,val,5873,POS-C039145,O=C(c1nc2nc(-c3ccco3)cc(C(F)(F)F)n2n1)N1CCN(c2ccccn2)CC1,[M+H]+,481401,481403,444.13903,69,20.0,O=C(c1nc2nc(-c3ccco3)cc(C(F)(F)F)n2n1)N1CCN(c2ccccn2)CC1,4 +pos,val,5874,POS-C039156,O=C(c1ncn(-c2ccccc2)n1)N1CCC(Cc2ccccc2)CC1,[M+H]+,313459,313461,347.18664,20,20.0,O=C(c1nn(-c2ccccc2)cn1)N1CCC(Cc2ccccc2)CC1,15 +pos,val,5875,POS-C039165,O=C(c1nnc(N2CCC3(CCOC3)C2)n1CCc1ccccc1)N1CCCC1,[M+H]+,344617,344619,396.2394,46,60.0,O=C(c1nnc(N2CCC3(CCOC3)C2)n1CCc1ccccc1)N1CCCC1,7 +pos,val,5876,POS-C039175,O=C(c1noc2c1CCCC2)N1CCn2c(Cc3cccc(Br)c3)nnc2C1,[M+H]+,281192,281194,442.08731,100,45.0,O=C(c1noc2c1CCCC2)N1CCn2c(Cc3cc(Br)ccc3)nnc2C1,4 +pos,val,5877,POS-C039178,O=C1/C(=C/c2cc(O)c(O)c(O)c2)Oc2cc(O)cc(O)c21,[M+H]+,81886,81888,303.04993,39,20.0,O=C1/C(=C/c2cc(O)c(O)c(O)c2)Oc2cc(O)cc(O)c12,4 +pos,val,5878,POS-C039186,O=C1/C(=C/c2ccc(O)cc2)Oc2cc(O)ccc21,[M+H]+,81433,81435,255.06518,58,20.0,O=C1/C(=C/c2ccc(O)cc2)Oc2c1ccc(O)c2,4 +pos,val,5879,POS-C039191,O=C1/C(=C/c2ccncc2)CCC/C1=C\c1ccncc1,[M+H]+,203873,203875,277.13354,150,20.0,O=C1/C(=C/c2ccncc2)CCC/C1=C\c1ccncc1,23 +pos,val,5880,POS-C039192,O=C1/C(=C\c2ccccc2)C(NC2CCCCC2)c2ccccc21,[M+H]+,336874,336876,318.18524,20,60.0,O=C1/C(=C\c2ccccc2)C(NC2CCCCC2)c2ccccc12,4 +pos,val,5881,POS-C039198,O=C1C(CC[S+]([O-])c2ccccc2)C(=O)N(c2ccccc2)N1c1ccccc1,[M+H]+,349170,349172,405.12674,5,20.0,O=C1C(CC[S+]([O-])c2ccccc2)C(=O)N(c2ccccc2)N1c1ccccc1,12 +pos,val,5882,POS-C039202,O=C1C(N2CCC(Oc3ncc(Cl)cn3)CC2)CCN1C1CC1,[M+H]+,144877,144879,337.14258,6,30.0,O=C1C(N2CCC(Oc3ncc(Cl)cn3)CC2)CCN1C1CC1,7 +pos,val,5883,POS-C039207,O=C1C(NC(=O)C2(c3ccc(F)cc3)CCOCC2)CCN1c1ccc(Cl)c(F)c1,[M+H]+,332280,332282,435.12815,26,60.0,O=C1C(NC(=O)C2(c3ccc(F)cc3)CCOCC2)CCN1c1cc(F)c(Cl)cc1,4 +pos,val,5884,POS-C039226,O=C1C=C(NNC(=O)c2ccccc2Br)CCC1,[M+H]+,39111,39113,309.02332,30,60.0,O=C1C=C(NNC(=O)c2ccccc2Br)CCC1,7 +pos,val,5885,POS-C039234,O=C1C=CN(c2c(F)cc(N3C[C@H](CNc4ccon4)OC3=O)c(F)c2F)CC1,[M+H]+,201777,201779,409.11182,68,45.0,O=C1C=CN(c2c(F)cc(N3C[C@H](CNc4nocc4)OC3=O)c(F)c2F)CC1,7 +pos,val,5886,POS-C039237,O=C1CC(C(=O)N2CCCC2c2ccc(Cl)cc2)CCN1,[M+H]+,136679,136681,307.12078,9,20.0,O=C1CC(C(=O)N2CCCC2c2ccc(Cl)cc2)CCN1,4 +pos,val,5887,POS-C039242,O=C1CC(C(=O)NCCCN2CCCC2=O)=NN1,[M+H]+,17602,17604,253.12952,18,20.0,O=C1CC(C(=O)NCCCN2CCCC2=O)=NN1,4 +pos,val,5888,POS-C039247,O=C1CC(C(=O)O)c2ccccc2N1,[M+H]+,9845,9847,192.06552,13,30.0,O=C1CC(C(=O)O)c2ccccc2N1,4 +pos,val,5889,POS-C039252,O=C1CC(CNS(=O)(=O)c2cccc(C(F)(F)F)c2)CN1Cc1ccc(F)cc1,[M+H]+,245456,245458,431.1047,15,20.0,O=C1CC(CNS(=O)(=O)c2cccc(C(F)(F)F)c2)CN1Cc1ccc(F)cc1,7 +pos,val,5890,POS-C039255,O=C1CC(Cc2ccc(C(=O)N3CCC[C@@H]3CO)cc2)C(=O)N1,[M+H]+,524670,524672,317.14958,12,20.0,O=C1CC(Cc2ccc(C(=O)N3CCC[C@@H]3CO)cc2)C(=O)N1,4 +pos,val,5891,POS-C039266,O=C1CC(c2ccc(N3CCOCC3)cc2)(c2ccsc2)NC(=O)C1Sc1ccccc1Cl,[M+H]+,374839,374841,499.09114,100,60.0,O=C1CC(c2ccc(N3CCOCC3)cc2)(c2cscc2)NC(=O)C1Sc1ccccc1Cl,4 +pos,val,5892,POS-C039272,O=C1CC(c2ccccc2)Cc2[nH]c(=O)c(-c3ccccc3)c(O)c21,[M+H]+,304580,304582,332.12812,46,60.0,O=C1CC(c2ccccc2)Cc2c1c(O)c(-c1ccccc1)c(=O)[nH]2,4 +pos,val,5893,POS-C039275,O=C1CC(c2ccccc2)Oc2cc(O)ccc21,[M+H]+,84563,84565,241.08592,54,20.0,O=C1CC(c2ccccc2)Oc2cc(O)ccc21,4 +pos,val,5894,POS-C039284,O=C1CC(c2noc(-c3ccco3)n2)CN1Cc1ccccc1,[M+H]+,466176,466178,310.11862,17,20.0,O=C1CC(c2noc(-c3ccco3)n2)CN1Cc1ccccc1,7 +pos,val,5895,POS-C039295,O=C1CC2(CCN(C(=O)c3cnccn3)C2)Oc2ccccc21,[M+H]+,466201,466203,310.11862,18,30.0,O=C1CC2(CCN(C(=O)c3cnccn3)C2)Oc2ccccc21,4 +pos,val,5896,POS-C039300,O=C1CC2Sc3ccccc3N=C2N(Cc2ccccc2)N1,[M+H]+,162533,162535,310.10086,66,20.0,O=C1CC2Sc3ccccc3N=C2N(Cc2ccccc2)N1,4 +pos,val,5897,POS-C039301,O=C1CC2Sc3ccccc3N=C2N1Cc1c(Cl)cccc1Cl,[M+H]+,465525,465527,363.01201,33,45.0,O=C1CC2Sc3ccccc3N=C2N1Cc1c(Cl)cccc1Cl,12 +pos,val,5898,POS-C039319,O=C1CCC(N2Cc3cc(O)ccc3C2=O)C(=O)N1,[M+H]+,38700,38702,261.08698,19,15.0,O=C1CCC(N2Cc3c(ccc(O)c3)C2=O)C(=O)N1,4 +pos,val,5899,POS-C039337,O=C1CCCC(Cc2nc(COc3ccc(Cl)c(F)c3)no2)N1,[M+H]+,89199,89201,340.08587,80,20.0,O=C1CCCC(Cc2nc(COc3cc(F)c(Cl)cc3)no2)N1,4 +pos,val,5900,POS-C039353,O=C1CCCCN1c1cccc(NS(=O)(=O)c2ccc3c(c2)CCCC3)c1,[M+H]+,317683,317685,385.15804,114,20.0,O=C1CCCCN1c1cccc(NS(=O)(=O)c2ccc3c(c2)CCCC3)c1,7 +pos,val,5901,POS-C039355,O=C1CCCN1CC(=O)N1N=C2CCCCC2C12CCCCC2,[M+H]+,235860,235862,318.2176,13,20.0,O=C1CCCN1CC(=O)N1N=C2CCCCC2C12CCCCC2,15 +pos,val,5902,POS-C039372,O=C1CCC[C@@H]2[C@H]3CCC[N+]4([O-])CCC[C@H](CN12)[C@@H]34,[M+H]+,113541,113543,265.19105,12,20.0,O=C1CCC[C@@H]2[C@H]3CCC[N+]4([O-])CCC[C@H](CN12)[C@@H]34,6 +pos,val,5903,POS-C039374,O=C1CCC[C@H](C(=O)N2CCN(c3cccc(F)c3F)CC2)N1,[M+H]+,137197,137199,324.15181,9,30.0,O=C1CCC[C@H](C(=O)N2CCN(c3c(F)c(F)ccc3)CC2)N1,4 +pos,val,5904,POS-C039380,O=C1CCC[C@H](C(=O)Nc2ccc(Cl)cc2OC(F)F)N1,[M+H]+,39376,39378,319.06555,16,20.0,O=C1CCC[C@H](C(=O)Nc2c(OC(F)F)cc(Cl)cc2)N1,4 +pos,val,5905,POS-C039390,O=C1CCCc2cc(NCc3ccn(-c4ccccc4)n3)ccc2N1,[M+H]+,282885,282887,333.17099,49,60.0,O=C1CCCc2c(ccc(NCc3nn(-c4ccccc4)cc3)c2)N1,7 +pos,val,5906,POS-C039395,O=C1CCN(CC(=O)NC2CCCc3ccccc32)CCN1,[M+H]+,470261,470263,302.1863,113,20.0,O=C1CCN(CC(=O)NC2CCCc3ccccc32)CCN1,7 +pos,val,5907,POS-C039398,O=C1CCOCCN1CCN1CCCC(COc2ncccn2)C1,[M+H]+,196018,196020,335.20777,11,60.0,O=C1CCOCCN1CCN1CCCC(COc2ncccn2)C1,4 +pos,val,5908,POS-C039401,O=C1CC[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(=O)O)N1,[M+H]+,146903,146905,364.16154,26,30.0,O=C1CC[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(=O)O)N1,4 +pos,val,5909,POS-C039408,O=C1CCc2c(Oc3ccc4c(c3)[C@@H]3[C@H](O4)[C@H]3c3nc4ccc(C(F)(F)F)cc4[nH]3)ccnc2N1,[M+H]+,494521,494523,479.13255,45,20.0,O=C1CCc2c(Oc3cc4c(cc3)O[C@@H]3[C@@H](c5nc6c(cc(C(F)(F)F)cc6)[nH]5)[C@H]43)ccnc2N1,7 +pos,val,5910,POS-C039409,O=C1CCc2cc(C(=O)N3CCOc4cccc(F)c4C3)c(F)cc2N1,[M+H]+,241182,241184,359.12018,14,30.0,O=C1CCc2cc(C(=O)N3CCOc4c(C3)c(F)ccc4)c(F)cc2N1,4 +pos,val,5911,POS-C039413,O=C1CCc2cc(CC(=O)N[C@@H]3CC(Cn4cccn4)C[C@H]3O)ccc2N1,[M+H]+,293286,293288,369.19212,44,20.0,O=C1CCc2c(ccc(CC(=O)N[C@@H]3CC(Cn4cccn4)C[C@H]3O)c2)N1,4 +pos,val,5912,POS-C039423,O=C1CN(/N=C/c2ncc(-c3ccc(Br)cc3)o2)C(=O)N1,[M+H]+,54500,54502,348.99308,6,20.0,O=C1CN(/N=C/c2ncc(-c3ccc(Br)cc3)o2)C(=O)N1,4 +pos,val,5913,POS-C039432,O=C1CN(C(=O)c2ccc3cc[nH]c3c2)CCCN1,[M+H]+,63967,63969,258.1237,33,20.0,O=C1CN(C(=O)c2ccc3cc[nH]c3c2)CCCN1,4 +pos,val,5914,POS-C039461,O=C1CN(c2ncc(Br)cn2)CCN1Cc1ccccc1,[M+H]+,89081,89083,347.0502,22,20.0,O=C1CN(c2ncc(Br)cn2)CCN1Cc1ccccc1,4 +pos,val,5915,POS-C039471,O=C1CNC(=O)N1C1CN(c2ncc(Br)cn2)C1,[M+H]+,4,6,312.00906,32,45.0,O=C1CNC(=O)N1C1CN(c2ncc(Br)cn2)C1,9 +pos,val,5916,POS-C039477,O=C1COCC(CC2CN(C(=O)Cn3ccc4ccccc43)c3ccccc32)N1,[M+H]+,492025,492027,390.18122,92,20.0,O=C1COCC(CC2CN(C(=O)Cn3ccc4ccccc43)c3ccccc32)N1,4 +pos,val,5917,POS-C039482,O=C1COc2cc(S(=O)(=O)N3CCCC3C(=O)N3CCOCC3)c(Cl)cc2N1,[M+H]+,469022,469024,430.08341,150,20.0,O=C1COc2cc(S(=O)(=O)N3CCCC3C(=O)N3CCOCC3)c(Cl)cc2N1,4 +pos,val,5918,POS-C039484,O=C1COc2ccc(C(=O)N3CCCCC3)cc2N1,[M+H]+,66524,66526,261.12337,10,15.0,O=C1COc2c(cc(C(=O)N3CCCCC3)cc2)N1,6 +pos,val,5919,POS-C039493,O=C1CSC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)=N1,[M+H]+,61048,61050,330.08824,111,20.0,O=C1CSC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)=N1,7 +pos,val,5920,POS-C039498,O=C1CSc2ccc(S(=O)(=O)N3CCC(C(=O)NC4CC4)CC3)cc2N1,[M+H]+,184028,184030,396.10462,55,60.0,O=C1CSc2c(cc(S(=O)(=O)N3CCC(C(=O)NC4CC4)CC3)cc2)N1,4 +pos,val,5921,POS-C039501,O=C1C[C@@H](c2ccc(O)c(O)c2)Oc2cc(O)ccc21,[M+H]+,84756,84758,273.07575,60,20.0,O=C1C[C@@H](c2ccc(O)c(O)c2)Oc2cc(O)ccc21,4 +pos,val,5922,POS-C039506,O=C1C[C@@H]2OCC=C3CN4CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46,[M+H]+,313028,313030,335.1754,150,20.0,O=C1C[C@@H]2OCC=C3CN4CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46,5 +pos,val,5923,POS-C039510,O=C1Cc2c(C(=O)N3CCCCCC3)ccnc2N1,[M+H]+,68732,68734,260.13935,92,20.0,O=C1Cc2c(C(=O)N3CCCCCC3)ccnc2N1,4 +pos,val,5924,POS-C039512,O=C1Cc2c([nH]c3ccc(Br)cc23)-c2ccccc2N1,[M+H]+,116137,116139,327.01275,27,20.0,O=C1Cc2c([nH]c3c2cc(Br)cc3)-c2ccccc2N1,4 +pos,val,5925,POS-C039517,O=C1Cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc2N1,[M+H]+,310393,310395,413.11974,20,45.0,O=C1Cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc2N1,25 +pos,val,5926,POS-C039519,O=C1Cc2cc(S(=O)(=O)NCCC(c3ccccc3)c3ccccc3)cc3c2N1CCC3,[M+H]+,495705,495707,447.17369,52,20.0,O=C1Cc2cc(S(=O)(=O)NCCC(c3ccccc3)c3ccccc3)cc3c2N1CCC3,4 +pos,val,5927,POS-C039527,O=C1NC(=NCc2cccs2)S/C1=C\c1ccc2ncccc2c1,[M+H]+,199354,199356,352.05728,31,30.0,O=C1NC(=NCc2cccs2)S/C1=C\c1cc2cccnc2cc1,7 +pos,val,5928,POS-C039529,O=C1NC(=O)/C(=C/c2ccc3nccc(-c4ccncc4)c3c2)S1,[M+H]+,198197,198199,334.06447,12,20.0,O=C1NC(=O)/C(=C/c2cc3c(-c4ccncc4)ccnc3cc2)S1,3 +pos,val,5929,POS-C039530,O=C1NC(=O)/C(=C\c2c[nH]c(=O)c(-c3ccc(N4CCNCC4)nc3)c2)S1,[M+H]+,208035,208037,384.11249,6,45.0,O=C1NC(=O)/C(=C\c2c[nH]c(=O)c(-c3cnc(N4CCNCC4)cc3)c2)S1,2 +pos,val,5930,POS-C039537,O=C1NC(=O)C2(CCCN(C(=O)C3CCC(F)(F)CC3)C2)N1,[M+H]+,73049,73051,316.14672,20,30.0,O=C1NC(=O)C2(CCCN(C(=O)C3CCC(F)(F)CC3)C2)N1,4 +pos,val,5931,POS-C039541,O=C1NC(=O)[C@@H]2CN(C(=O)NCC3CCCCC3(F)F)C[C@H]12,[M+H]+,73055,73057,316.14672,16,20.0,O=C1NC(=O)[C@@H]2CN(C(=O)NCC3CCCCC3(F)F)C[C@H]12,4 +pos,val,5932,POS-C039543,O=C1NC(CCSc2ccc(Cl)cc2)Oc2ccccc21,[M+H]+,120305,120307,320.05065,58,20.0,O=C1NC(CCSc2ccc(Cl)cc2)Oc2ccccc21,4 +pos,val,5933,POS-C039547,O=C1NC(Cc2c[nH]c3ccccc23)C(=O)NC1Cc1cnc[nH]1,[M+H]+,168800,168802,324.1455,63,20.0,O=C1NC(Cc2c[nH]c3ccccc23)C(=O)NC1Cc1cnc[nH]1,4 +pos,val,5934,POS-C039555,O=C1NC2=C(C(=O)N(CC3CCCO3)C2)C(c2ccccc2Cl)N1,[M+H]+,170261,170263,348.11095,56,20.0,O=C1NC2=C(C(=O)N(CC3CCCO3)C2)C(c2ccccc2Cl)N1,9 +pos,val,5935,POS-C039567,O=C1NCCCC1N1CCN(c2ccc(C(F)(F)F)cn2)CC1,[M+H]+,102339,102341,329.15837,18,45.0,O=C1NCCCC1N1CCN(c2ccc(C(F)(F)F)cn2)CC1,7 +pos,val,5936,POS-C039569,O=C1NCCCC1N1CCOC(C(=O)N2CCSCC2)C1,[M+H]+,78695,78697,314.15329,9,20.0,O=C1NCCCC1N1CCOC(C(=O)N2CCSCC2)C1,7 +pos,val,5937,POS-C039581,O=C1NCCCn2cc(S(=O)(=O)N(Cc3ccccc3)c3ccccc3)cc21,[M+H]+,486836,486838,396.13764,35,20.0,O=C1NCCCn2cc(S(=O)(=O)N(Cc3ccccc3)c3ccccc3)cc21,7 +pos,val,5938,POS-C039582,O=C1NCCCn2cc(S(=O)(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)cc21,[M+H]+,255168,255170,443.13592,22,20.0,O=C1NCCCn2cc(S(=O)(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)cc21,7 +pos,val,5939,POS-C039583,O=C1NCCCn2cc(S(=O)(=O)NCc3ccc(OC(F)(F)F)cc3)cc21,[M+H]+,126257,126259,404.08864,15,20.0,O=C1NCCCn2cc(S(=O)(=O)NCc3ccc(OC(F)(F)F)cc3)cc21,7 +pos,val,5940,POS-C039601,O=C1NCCSc2c1sc1ccc(O)cc21,[M+H]+,505092,505094,252.01475,140,20.0,O=C1NCCSc2c1sc1c2cc(O)cc1,4 +pos,val,5941,POS-C039608,O=C1NCN(c2ccccc2)C12CCN(CCCC(c1ccc(F)cc1)c1ccc(F)cc1)CC2,[M+H]+,402610,402612,476.25079,11,45.0,O=C1NCN(c2ccccc2)C12CCN(CCCC(c1ccc(F)cc1)c1ccc(F)cc1)CC2,7 +pos,val,5942,POS-C039618,O=C1N[C@@H](Cc2ccccc2)CN2CCCC[C@@H]12,[M+H]+,105643,105645,245.16484,90,20.0,O=C1N[C@@H](Cc2ccccc2)CN2CCCC[C@@H]12,7 +pos,val,5943,POS-C039626,O=C1Nc2cc(Cl)ccc2C12CCNCC2,[M+H]+,24994,24996,237.07892,150,20.0,O=C1Nc2c(ccc(Cl)c2)C12CCNCC2,10 +pos,val,5944,POS-C039627,O=C1Nc2cc3[nH]nc(-c4ccncc4)c3cc2CN1Cc1ccccc1,[M+H]+,304434,304436,356.15059,39,60.0,O=C1Nc2cc3c(cc2CN1Cc1ccccc1)c(-c1ccncc1)n[nH]3,3 +pos,val,5945,POS-C039635,O=C1Nc2ccccc2/C1=C/c1ccccn1,[M+H]+,55607,55609,223.08659,150,20.0,O=C1Nc2ccccc2/C1=C/c1ccccn1,4 +pos,val,5946,POS-C039637,O=C1Nc2ccccc2C1C1CCN(C(=O)C2CC(=O)N(c3ccc4c(c3)CCC4)C2)CC1,[M+H]+,392692,392694,444.22817,50,60.0,O=C1Nc2ccccc2C1C1CCN(C(=O)C2CC(=O)N(c3cc4c(cc3)CCC4)C2)CC1,7 +pos,val,5947,POS-C039638,O=C1Nc2ccccc2C1C1CCN(C(=O)c2cccc(N3C(=O)c4ccccc4C3=O)c2)CC1,[M+H]+,397630,397632,466.17613,6,20.0,O=C1Nc2ccccc2C1C1CCN(C(=O)c2cc(N3C(=O)c4ccccc4C3=O)ccc2)CC1,4 +pos,val,5948,POS-C039641,O=C1Nc2ccccc2C2(CCN(C[C@H](Cc3ccccc3)Nc3nc4ccc(F)cc4s3)CC2)N1,[M+H]+,398382,398384,502.20714,115,20.0,O=C1Nc2ccccc2C2(CCN(C[C@H](Cc3ccccc3)Nc3nc4c(cc(F)cc4)s3)CC2)N1,7 +pos,val,5949,POS-C039643,O=C1Nc2ccccc2CCC1N1CCN(C(=O)c2cccc(Cl)c2)CC1,[M+H]+,312254,312256,384.14733,7,30.0,O=C1Nc2ccccc2CCC1N1CCN(C(=O)c2cc(Cl)ccc2)CC1,7 +pos,val,5950,POS-C039645,O=C1Nc2nc(-c3c(O)cccc3OCC3CC3)cc([C@@H]3CCCNC3)c2CO1,[M+H]+,339712,339714,396.19178,25,30.0,O=C1Nc2c(CO1)c([C@@H]1CCCNC1)cc(-c1c(O)cccc1OCC1CC1)n2,7 +pos,val,5951,POS-C039648,O=C1OC(CN2CCOCC2)CN1/N=C/c1ccc([N+](=O)[O-])o1,[M+H]+,46199,46201,325.11426,31,20.0,O=C1OC(CN2CCOCC2)CN1/N=C/c1ccc([N+](=O)[O-])o1,4 +pos,val,5952,POS-C039661,O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2cccc3cccc1c23,[M+H]+,361464,361466,383.0914,47,20.0,O=C1OC2(c3c(cc(O)cc3)Oc3c2ccc(O)c3)c2c3c1cccc3ccc2,3 +pos,val,5953,POS-C039666,O=C1OCC(c2ccccc2)=C1Cc1ccccc1,[M+H]+,160456,160458,251.10666,17,60.0,O=C1OCC(c2ccccc2)=C1Cc1ccccc1,4 +pos,val,5954,POS-C039668,O=C1OCCC1Sc1nc2ccccc2n1Cc1ccccc1,[M+H]+,203969,203971,325.10053,12,20.0,O=C1OCCC1Sc1nc2ccccc2n1Cc1ccccc1,7 +pos,val,5955,POS-C039673,O=C1OCCN1C1CCN(c2ncc(C(F)(F)F)cc2Cl)C1,[M+H]+,39377,39379,336.07211,106,20.0,O=C1OCCN1C1CCN(c2ncc(C(F)(F)F)cc2Cl)C1,7 +pos,val,5956,POS-C039674,O=C1OCCN1C1CCN(c2ncnc3ccc(Cl)cc23)C1,[M+H]+,89551,89553,319.09563,51,20.0,O=C1OCCN1C1CCN(c2ncnc3ccc(Cl)cc23)C1,5 +pos,val,5957,POS-C039679,O=C1[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C(=O)N1CCCCN1CCN(c2ncccn2)CC1,[M+H]+,325365,325367,384.2394,28,45.0,O=C1[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C(=O)N1CCCCN1CCN(c2ncccn2)CC1,25 +pos,val,5958,POS-C039683,O=C1[C@H]2CCCC[C@H]2C(=O)N1CCCCN1CCN(c2nsc3ccccc23)CC1,[M+H]+,493144,493146,427.21622,105,20.0,O=C1[C@H]2CCCC[C@H]2C(=O)N1CCCCN1CCN(c2nsc3ccccc23)CC1,9 +pos,val,5959,POS-C039688,O=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3SCc3c2ccc(F)c3F)[C@@H]2COCCN12,[M+H]+,548488,548490,484.11371,17,30.0,O=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3SCc3c2ccc(F)c3F)[C@@H]2COCCN12,7 +pos,val,5960,POS-C039693,O=C1c2c(O)cc(O)cc2O[C@H](c2ccc(O)c(O)c2)[C@H]1c1c(O)cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc12,[M+H]+,404921,404923,557.10784,6,20.0,O=C1c2c(O)cc(O)cc2O[C@H](c2cc(O)c(O)cc2)[C@H]1c1c2oc(-c3ccc(O)cc3)cc(=O)c2c(O)cc1O,7 +pos,val,5961,POS-C039706,O=C1c2ccccc2C(=O)N1CC(=O)N1CCCc2ccccc21,[M+H]+,241694,241696,321.12337,48,20.0,O=C1c2ccccc2C(=O)N1CC(=O)N1CCCc2ccccc21,7 +pos,val,5962,POS-C039712,O=C1c2ccccc2C(=O)N1CCn1ccc(-c2cccnc2)n1,[M+H]+,200677,200679,319.11895,35,60.0,O=C1c2ccccc2C(=O)N1CCn1ccc(-c2cccnc2)n1,7 +pos,val,5963,POS-C039713,O=C1c2ccccc2C(=O)N1CCn1nc(C2CC2)ccc1=O,[M+H]+,466156,466158,310.11862,56,60.0,O=C1c2ccccc2C(=O)N1CCn1nc(C2CC2)ccc1=O,7 +pos,val,5964,POS-C039723,O=C1c2ccccc2C(Cc2ccncc2)(Cc2ccncc2)c2ccccc21,[M+H]+,383342,383344,377.16484,11,30.0,O=C1c2ccccc2C(Cc2ccncc2)(Cc2ccncc2)c2ccccc12,4 +pos,val,5965,POS-C039724,O=C1c2ccccc2C(O)(Cc2ccccc2)N1C1CCCCC1,[M+H]+,316451,316453,322.18016,12,15.0,O=C1c2ccccc2C(O)(Cc2ccccc2)N1C1CCCCC1,7 +pos,val,5966,POS-C039734,O=Cc1c[nH]c2ccccc12,[M+H]+,444808,444810,146.06004,32,30.0,O=Cc1c[nH]c2ccccc12,4 +pos,val,5967,POS-C039741,O=Nc1c(-c2c(O)[nH]c3ccc(F)cc23)[nH]c2ccccc12,[M+H]+,115998,116000,296.08298,26,60.0,O=Nc1c(-c2c(O)[nH]c3c2cc(F)cc3)[nH]c2ccccc12,4 +pos,val,5968,POS-C039744,O=Nc1c2[nH]c3ccccc3nc-2c2ccccc12,[M+H]+,460569,460571,248.08184,31,60.0,O=Nc1c2[nH]c3ccccc3nc-2c2ccccc12,4 +pos,val,5969,POS-C039746,O=P1(N(CCCl)CCCl)OCCCN1CCCl,[M+H]+,443455,443457,323.02442,57,20.0,O=P1(N(CCCl)CCCl)OCCCN1CCCl,4 +pos,val,5970,POS-C039752,O=S(=O)(C1CC1)N1CCCN(Cc2csc(C3CCCC3)n2)CC1,[M+H]+,196476,196478,370.16174,48,45.0,O=S(=O)(C1CC1)N1CCCN(Cc2csc(C3CCCC3)n2)CC1,7 +pos,val,5971,POS-C039773,O=S(=O)(CCC1CCOC1)NC1CCCC12CCOCC2,[M+H]+,515394,515396,318.17336,15,20.0,O=S(=O)(CCC1CCOC1)NC1CCCC12CCOCC2,4 +pos,val,5972,POS-C039778,O=S(=O)(CCO)c1ccc(CNC2CCC23CCC3)cc1,[M+H]+,464226,464228,310.14714,22,30.0,O=S(=O)(CCO)c1ccc(CNC2CCC23CCC3)cc1,7 +pos,val,5973,POS-C039787,O=S(=O)(CCn1cc(C2CC2)nn1)C1CCCCC1,[M+H]+,51997,51999,284.14272,24,20.0,O=S(=O)(CCn1cc(C2CC2)nn1)C1CCCCC1,7 +pos,val,5974,POS-C039788,O=S(=O)(CCn1cc(C2CC2)nn1)c1ccccc1,[M+H]+,43503,43505,278.09577,31,60.0,O=S(=O)(CCn1cc(C2CC2)nn1)c1ccccc1,7 +pos,val,5975,POS-C039791,O=S(=O)(Cc1cc(F)ccc1F)Nc1ccn2nccc2c1,[M+H]+,56375,56377,324.06128,8,20.0,O=S(=O)(Cc1c(F)ccc(F)c1)Nc1cc2ccnn2cc1,4 +pos,val,5976,POS-C039793,O=S(=O)(Cc1ccc(Br)cc1)NCCCN1CCOCC1,[M+H]+,76391,76393,377.0529,33,60.0,O=S(=O)(Cc1ccc(Br)cc1)NCCCN1CCOCC1,4 +pos,val,5977,POS-C039799,O=S(=O)(Cc1cccc(Cl)c1)N1CCC(COc2ccc(F)cn2)C1,[M+H]+,170096,170098,385.07835,26,30.0,O=S(=O)(Cc1cccc(Cl)c1)N1CCC(COc2ccc(F)cn2)C1,7 +pos,val,5978,POS-C039814,O=S(=O)(N1CCCC1)N1CCN(c2ccc(Cl)cc2)CC1,[M+H]+,75081,75083,330.10375,25,60.0,O=S(=O)(N1CCCC1)N1CCN(c2ccc(Cl)cc2)CC1,4 +pos,val,5979,POS-C039815,O=S(=O)(N1CCCC1)N1CCN(c2ccccc2F)CC1,[M+H]+,75209,75211,314.1333,14,20.0,O=S(=O)(N1CCCC1)N1CCN(c2ccccc2F)CC1,7 +pos,val,5980,POS-C039828,O=S(=O)(NC1CCCCC1NS(=O)(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1,[M+H]+,215964,215966,463.03143,22,20.0,O=S(=O)(NC1CCCCC1NS(=O)(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1,4 +pos,val,5981,POS-C039837,O=S(=O)(NC1CCN(c2nccs2)C1)c1ccccc1,[M+H]+,451734,451736,310.06784,12,20.0,O=S(=O)(NC1CCN(c2nccs2)C1)c1ccccc1,7 +pos,val,5982,POS-C039838,O=S(=O)(NC1CCNC12CCC2)c1ccnn1CC1CCC1,[M+H]+,113857,113859,325.16927,76,20.0,O=S(=O)(NC1CCNC12CCC2)c1ccnn1CC1CCC1,7 +pos,val,5983,POS-C039839,O=S(=O)(NC1CCNCC1)c1cc(S(=O)(=O)c2ccccc2)ccc1C(F)(F)F,[M+H]+,212927,212929,449.08111,20,20.0,O=S(=O)(NC1CCNCC1)c1c(C(F)(F)F)ccc(S(=O)(=O)c2ccccc2)c1,3 +pos,val,5984,POS-C039846,O=S(=O)(NCC(c1ccsc1)N1CCc2ccccc2C1)c1ccc2c(c1)OCCO2,[M+H]+,353599,353601,457.12502,43,20.0,O=S(=O)(NCC(c1ccsc1)N1CCc2ccccc2C1)c1ccc2c(c1)OCCO2,7 +pos,val,5985,POS-C039847,O=S(=O)(NCC(c1ccsc1)n1cccn1)c1ccccc1Cl,[M+H]+,512736,512738,368.02887,16,15.0,O=S(=O)(NCC(c1ccsc1)n1cccn1)c1ccccc1Cl,4 +pos,val,5986,POS-C039856,O=S(=O)(NCC1CCCO1)c1ccc(C2CCCCC2)cc1,[M+H]+,471363,471365,324.16279,21,30.0,O=S(=O)(NCC1CCCO1)c1ccc(C2CCCCC2)cc1,7 +pos,val,5987,POS-C039864,O=S(=O)(NCCN1CCOCC1)c1c(F)cccc1F,[M+H]+,29039,29041,307.09225,64,60.0,O=S(=O)(NCCN1CCOCC1)c1c(F)cccc1F,7 +pos,val,5988,POS-C039869,O=S(=O)(NCCn1cc(-c2ccoc2)cn1)N1CCCC1,[M+H]+,452381,452383,311.11724,59,20.0,O=S(=O)(NCCn1cc(-c2ccoc2)cn1)N1CCCC1,6 +pos,val,5989,POS-C039872,O=S(=O)(NCc1ccc(-c2ccco2)nc1)N1CCCC1,[M+H]+,69252,69254,308.10634,10,30.0,O=S(=O)(NCc1ccc(-c2ccco2)nc1)N1CCCC1,7 +pos,val,5990,POS-C039874,O=S(=O)(NCc1ccc(F)cc1)c1ccccc1-c1nc(-c2ccc(F)cc2)no1,[M+H]+,302833,302835,428.08749,4,45.0,O=S(=O)(NCc1ccc(F)cc1)c1ccccc1-c1nc(-c2ccc(F)cc2)no1,2 +pos,val,5991,POS-C039876,O=S(=O)(NCc1cccnc1)c1ccc(Br)s1,[M+H]+,8763,8765,332.93616,28,60.0,O=S(=O)(NCc1cccnc1)c1ccc(Br)s1,7 +pos,val,5992,POS-C039878,O=S(=O)(NCc1cccnc1-c1cccs1)c1ccc2c(c1)CCCC2,[M+H]+,282512,282514,385.1039,39,20.0,O=S(=O)(NCc1cccnc1-c1cccs1)c1ccc2c(c1)CCCC2,7 +pos,val,5993,POS-C039880,O=S(=O)(NCc1cccnn1)c1ccccc1Br,[M+H]+,10044,10046,327.97499,34,60.0,O=S(=O)(NCc1nnccc1)c1ccccc1Br,4 +pos,val,5994,POS-C039883,O=S(=O)(NCc1ccncc1)c1cc(Cl)ccc1Cl,[M+H]+,448935,448937,316.99128,13,20.0,O=S(=O)(NCc1ccncc1)c1cc(Cl)ccc1Cl,4 +pos,val,5995,POS-C039884,O=S(=O)(NCc1ccncc1)c1ccc2c(c1)OCCO2,[M+H]+,61761,61763,307.0747,18,30.0,O=S(=O)(NCc1ccncc1)c1ccc2c(c1)OCCO2,4 +pos,val,5996,POS-C039896,O=S(=O)(Nc1cc(-c2ccoc2)no1)c1ccc2c(c1)CCC2,[M+H]+,515952,515954,331.0747,16,45.0,O=S(=O)(Nc1cc(-c2cocc2)no1)c1cc2c(cc1)CCC2,3 +pos,val,5997,POS-C039899,O=S(=O)(Nc1ccc(Br)cn1)c1ccccc1,[M+H]+,20368,20370,312.96409,11,20.0,O=S(=O)(Nc1ccc(Br)cn1)c1ccccc1,4 +pos,val,5998,POS-C039913,O=S(=O)(Nc1ccccc1-c1cn2c(n1)CCCC2)c1ccc2c(c1)OCO2,[M+H]+,280411,280413,398.1169,11,60.0,O=S(=O)(Nc1ccccc1-c1cn2c(n1)CCCC2)c1ccc2c(c1)OCO2,7 +pos,val,5999,POS-C039923,O=S(=O)(Nc1cnc(CC2CC2)nc1)c1c[nH]c(C(F)(F)F)c1,[M+H]+,40003,40005,347.07841,10,20.0,O=S(=O)(Nc1cnc(CC2CC2)nc1)c1c[nH]c(C(F)(F)F)c1,7 +pos,val,6000,POS-C039927,O=S(=O)(Nc1cnc2ccccc2c1)c1ccc(F)cc1,[M+H]+,82619,82621,303.0598,21,20.0,O=S(=O)(Nc1cnc2ccccc2c1)c1ccc(F)cc1,7 +pos,val,6001,POS-C039928,O=S(=O)(Nc1cnn(C2CCOCC2)c1)c1cccc(Cl)c1,[M+H]+,65307,65309,342.06737,18,20.0,O=S(=O)(Nc1cnn(C2CCOCC2)c1)c1cccc(Cl)c1,4 +pos,val,6002,POS-C039937,O=S(=O)(Nc1nccs1)c1cc(Cl)ccc1Cl,[M+H]+,444015,444017,308.93205,23,30.0,O=S(=O)(Nc1nccs1)c1cc(Cl)ccc1Cl,4 +pos,val,6003,POS-C039938,O=S(=O)(Nc1nccs1)c1cccc(C(F)(F)F)c1,[M+H]+,6862,6864,308.99738,53,20.0,O=S(=O)(Nc1nccs1)c1cccc(C(F)(F)F)c1,4 +pos,val,6004,POS-C039939,O=S(=O)(O)CC(O)CN1CCN(CCO)CC1,[M+H]+,443659,443661,269.11657,64,20.0,O=S(=O)(O)CC(O)CN1CCN(CCO)CC1,7 +pos,val,6005,POS-C039940,O=S(=O)(O)CCN1CCN(CCS(=O)(=O)O)CC1,[M+H]+,436574,436576,303.0679,6,20.0,O=S(=O)(O)CCN1CCN(CCS(=O)(=O)O)CC1,4 +pos,val,6006,POS-C039956,O=S(=O)(c1ccc(-c2nnc(C3CC3)o2)o1)N1CCOCC1,[M+H]+,43762,43764,326.08052,36,60.0,O=S(=O)(c1ccc(-c2nnc(C3CC3)o2)o1)N1CCOCC1,4 +pos,val,6007,POS-C039958,O=S(=O)(c1ccc(Br)s1)N1CCNCC1,[M+H]+,558238,558240,310.95181,18,60.0,O=S(=O)(c1ccc(Br)s1)N1CCNCC1,7 +pos,val,6008,POS-C039969,O=S(=O)(c1ccc2c(c1)-c1oncc1CO2)N1CCN(c2ccc(F)cc2)CC1,[M+H]+,277611,277613,416.10748,18,30.0,O=S(=O)(c1ccc2c(c1)-c1oncc1CO2)N1CCN(c2ccc(F)cc2)CC1,4 +pos,val,6009,POS-C039972,O=S(=O)(c1ccc2c(c1)CCCC2)N1CCN(Cc2nnnn2-c2ccccc2)CC1,[M+H]+,341401,341403,439.19107,26,60.0,O=S(=O)(c1ccc2c(c1)CCCC2)N1CCN(Cc2nnnn2-c2ccccc2)CC1,7 +pos,val,6010,POS-C039991,O=S(=O)(c1cccc(-c2nnc3n2CCCC3)c1)N1CCCC1,[M+H]+,143378,143380,333.13797,33,60.0,O=S(=O)(c1cccc(-c2nnc3CCCCn32)c1)N1CCCC1,5 +pos,val,6011,POS-C039992,O=S(=O)(c1cccc(C(F)(F)F)c1)c1ccc(O)cn1,[M+H]+,506477,506479,304.02497,28,20.0,O=S(=O)(c1cccc(C(F)(F)F)c1)c1ccc(O)cn1,4 +pos,val,6012,POS-C040006,O=S(=O)(c1cccc2cnccc12)N1CCCNCC1,[M+H]+,68876,68878,292.11142,13,15.0,O=S(=O)(c1c2ccncc2ccc1)N1CCCNCC1,15 +pos,val,6013,POS-C040008,O=S(=O)(c1cccc2cnccc12)N1CCOCC1,[M+H]+,42219,42221,279.07979,51,20.0,O=S(=O)(c1c2ccncc2ccc1)N1CCOCC1,7 +pos,val,6014,POS-C040011,O=S(=O)(c1ccccc1)C1CCN(S(=O)(=O)Cc2cccc(F)c2)C1,[M+H]+,467955,467957,384.0734,14,20.0,O=S(=O)(c1ccccc1)C1CCN(S(=O)(=O)Cc2cccc(F)c2)C1,4 +pos,val,6015,POS-C040013,O=S(=O)(c1ccccc1)N(CCN(c1ccccc1)S(=O)(=O)c1ccccc1)c1ccccc1,[M+H]+,384152,384154,493.12502,91,20.0,O=S(=O)(c1ccccc1)N(CCN(c1ccccc1)S(=O)(=O)c1ccccc1)c1ccccc1,4 +pos,val,6016,POS-C040018,O=S(=O)(c1ccccc1)N1CCN(CC(O)c2ccco2)CC1,[M+H]+,142977,142979,337.12165,127,20.0,O=S(=O)(c1ccccc1)N1CCN(CC(O)c2ccco2)CC1,7 +pos,val,6017,POS-C040028,O=S(=O)(c1ccccc1)n1ccc2ncccc21,[M+H]+,36182,36184,259.05357,7,20.0,O=S(=O)(c1ccccc1)n1ccc2ncccc21,4 +pos,val,6018,POS-C040037,O=S(=O)(c1cccnc1)N1CC2CN(c3nccc(C(F)(F)F)n3)CC2C1,[M+H]+,126278,126280,400.10496,14,45.0,O=S(=O)(c1cccnc1)N1CC2CN(c3nccc(C(F)(F)F)n3)CC2C1,6 +pos,val,6019,POS-C040048,O=S(=O)(c1cccs1)N1CCCN(C2CCC2)CC1,[M+H]+,51059,51061,301.1039,11,20.0,O=S(=O)(c1cccs1)N1CCCN(C2CCC2)CC1,7 +pos,val,6020,POS-C040050,O=S(=O)(c1cccs1)N1CCN(Cc2nc(-c3ccc(F)cc3)cs2)CC1,[M+H]+,209560,209562,424.06179,9,20.0,O=S(=O)(c1cccs1)N1CCN(Cc2nc(-c3ccc(F)cc3)cs2)CC1,7 +pos,val,6021,POS-C040051,O=S(=O)(c1cccs1)N1CCN(c2ncccn2)CC1,[M+H]+,26990,26992,311.06309,33,30.0,O=S(=O)(c1cccs1)N1CCN(c2ncccn2)CC1,7 +pos,val,6022,POS-C040055,O=S(=O)(c1cnc(-c2ccccc2)s1)N1CCCC(N2CCCC2)CC1,[M+H]+,535835,535837,392.1461,71,20.0,O=S(=O)(c1cnc(-c2ccccc2)s1)N1CCCC(N2CCCC2)CC1,7 +pos,val,6023,POS-C040060,O=S(=O)(c1cnccc1Nc1cccc(C(F)(F)F)c1)N1CCOCC1,[M+H]+,126207,126209,388.09372,104,60.0,O=S(=O)(c1c(Nc2cccc(C(F)(F)F)c2)ccnc1)N1CCOCC1,7 +pos,val,6024,POS-C040077,O=S1(=O)C[C@H](NCCc2c[nH]c3ccccc23)[C@@H](S(=O)(=O)c2ccccc2)C1,[M+H]+,287265,287267,419.10938,35,60.0,O=S1(=O)C[C@H](NCCc2c[nH]c3ccccc23)[C@@H](S(=O)(=O)c2ccccc2)C1,7 +pos,val,6025,POS-C040086,O=S1(=O)c2cccc3cccc(c23)N1CCCN1CCN(c2ccc(F)cc2)CC1,[M+H]+,492222,492224,426.1646,3,20.0,O=S1(=O)c2cccc3cccc(c23)N1CCCN1CCN(c2ccc(F)cc2)CC1,4 +pos,val,6026,POS-C040090,O=[N+]([O-])c1cc(Cl)ccc1S(=O)(=O)N1CCN(Cc2ccccc2)CC1,[M+H]+,170325,170327,396.07793,26,30.0,O=[N+]([O-])c1c(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)ccc(Cl)c1,4 +pos,val,6027,POS-C040092,O=[N+]([O-])c1ccc(CSc2n[nH]c(-c3ccco3)n2)cc1,[M+H]+,36236,36238,303.05464,14,20.0,O=[N+]([O-])c1ccc(CSc2n[nH]c(-c3ccco3)n2)cc1,7 +pos,val,6028,POS-C040100,O=[N+]([O-])c1ccc2nc(-c3ccc(Cl)cc3)[nH]c2c1,[M+H]+,54237,54239,274.03778,37,45.0,O=[N+]([O-])c1cc2c(cc1)nc(-c1ccc(Cl)cc1)[nH]2,4 +pos,val,6029,POS-C040103,O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(-c3ccc(OC(F)(F)F)cc3)nc1)C2,[M+H]+,477846,477848,437.10673,49,60.0,O=[N+]([O-])c1cn2C[C@H](OCc3cnc(-c4ccc(OC(F)(F)F)cc4)cc3)COc2n1,7 +pos,val,6030,POS-C040123,O=c1[nH]c(N2CCC3(CC2)CN(CCO)c2cc(F)cc(F)c23)nc2c1CCCC2,[M+H]+,340544,340546,417.20966,150,20.0,O=c1[nH]c(N2CCC3(CC2)CN(CCO)c2c3c(F)cc(F)c2)nc2c1CCCC2,3 +pos,val,6031,POS-C040142,O=c1[nH]c2ccccc2c(=O)n1CCSc1ncccn1,[M+H]+,509181,509183,301.07537,10,20.0,O=c1[nH]c2ccccc2c(=O)n1CCSc1ncccn1,4 +pos,val,6032,POS-C040143,O=c1[nH]c2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1,[M+H]+,398533,398535,462.23514,46,20.0,O=c1[nH]c2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1,13 +pos,val,6033,POS-C040145,O=c1[nH]c2ccccc2n1C1CCN(Cc2ccc(-c3[nH]c4cc5ncnc5cc4nc3-c3ccccc3)cc2)CC1,[M+H]+,413658,413660,552.25064,10,60.0,O=c1[nH]c2ccccc2n1C1CCN(Cc2ccc(-c3c(-c4ccccc4)nc4cc5ncnc5cc4[nH]3)cc2)CC1,3 +pos,val,6034,POS-C040164,O=c1[nH]nc(CNc2nc(C3CC3)nc3c2CCC3)[nH]1,[M+H]+,451962,451964,273.14583,74,20.0,O=c1[nH]nc(CNc2nc(C3CC3)nc3c2CCC3)[nH]1,7 +pos,val,6035,POS-C040167,O=c1[nH]ncc(N/N=C\c2c(OCc3ccccc3)ccc3ccccc23)c1Br,[M+H]+,328450,328452,449.06076,62,60.0,O=c1[nH]ncc(N/N=C\c2c(OCc3ccccc3)ccc3ccccc23)c1Br,4 +pos,val,6036,POS-C040188,O=c1c(-c2ccccc2)c(O)c2c(n1-c1ccccc1)CCCC2,[M+H]+,307604,307606,318.14885,37,75.0,O=c1c(-c2ccccc2)c(O)c2c(n1-c1ccccc1)CCCC2,7 +pos,val,6037,POS-C040190,O=c1c(-c2ccccc2)nnc2sc(Cc3ccccc3)nn12,[M+H]+,157073,157075,321.08046,26,45.0,O=c1c(-c2ccccc2)nnc2sc(Cc3ccccc3)nn12,7 +pos,val,6038,POS-C040192,O=c1c(Br)c(NCCc2ccccn2)cnn1-c1ccccn1,[M+H]+,119778,119780,372.04545,42,20.0,O=c1c(Br)c(NCCc2ccccn2)cnn1-c1ccccn1,7 +pos,val,6039,POS-C040198,O=c1c(Cl)c(N2CCCCC2)cnn1-c1cccc(Cl)n1,[M+H]+,60310,60312,325.06174,10,20.0,O=c1c(Cl)c(N2CCCCC2)cnn1-c1cccc(Cl)n1,12 +pos,val,6040,POS-C040199,O=c1c(Cl)c(NCc2ccccc2)cnn1-c1ccccc1,[M+H]+,465753,465755,312.08982,5,15.0,O=c1c(Cl)c(NCc2ccccc2)cnn1-c1ccccc1,7 +pos,val,6041,POS-C040206,O=c1c(NCc2cccs2)nccn1-c1ccc(Br)cc1,[M+H]+,83025,83027,361.99572,24,60.0,O=c1c(NCc2cccs2)nccn1-c1ccc(Br)cc1,4 +pos,val,6042,POS-C040218,O=c1c(O)c(-c2ccccc2)oc2cc(O)ccc12,[M+H]+,81524,81526,255.06518,92,20.0,O=c1c(O)c(-c2ccccc2)oc2cc(O)ccc12,5 +pos,val,6043,POS-C040228,O=c1c(O[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,[M+H]+,278733,278735,435.09219,150,20.0,O=c1c(O[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)c(-c2cc(O)c(O)cc2)oc2cc(O)cc(O)c12,4 +pos,val,6044,POS-C040231,O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12,[M+H]+,309718,309720,481.09767,47,60.0,O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12,4 +pos,val,6045,POS-C040244,O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,[M+H]+,410908,410910,743.20292,24,60.0,O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,4 +pos,val,6046,POS-C040248,O=c1c(O[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,[M+H]+,386597,386599,581.1501,17,15.0,O=c1c(O[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,7 +pos,val,6047,POS-C040255,O=c1c2[nH]c3ccccc3c2cnn1CCN1CCOCC1,[M+H]+,462704,462706,299.15025,64,60.0,O=c1c2c(cnn1CCN1CCOCC1)c1ccccc1[nH]2,7 +pos,val,6048,POS-C040256,O=c1c2[nH]c3ccccc3c2cnn1Cc1ccccn1,[M+H]+,117620,117622,277.10839,129,20.0,O=c1c2c(cnn1Cc1ccccn1)c1ccccc1[nH]2,7 +pos,val,6049,POS-C040263,O=c1c2c(nc3cc[nH]n13)CCN(S(=O)(=O)c1cc(F)cc(F)c1)C2,[M+H]+,83532,83534,367.06709,32,45.0,O=c1c2c(nc3cc[nH]n13)CCN(S(=O)(=O)c1cc(F)cc(F)c1)C2,4 +pos,val,6050,POS-C040275,O=c1c2cc(O)c(O)cc2oc2cc(O)cc(O)c12,[M+H]+,508676,508678,261.03936,26,60.0,O=c1c2cc(O)c(O)cc2oc2cc(O)cc(O)c12,5 +pos,val,6051,POS-C040288,O=c1c2ccccc2nc(-c2ccco2)n1/N=C/c1ccco1,[M+H]+,156173,156175,306.08732,58,60.0,O=c1c2ccccc2nc(-c2ccco2)n1/N=C/c1ccco1,12 +pos,val,6052,POS-C040299,O=c1c2ccccc2ncn1CC1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1,[M+H]+,336441,336443,442.14312,8,20.0,O=c1c2ccccc2ncn1CC1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1,7 +pos,val,6053,POS-C040311,O=c1c2cnn(-c3ccccc3)c2nc(-c2ccccc2F)n1-c1ccc(F)cc1,[M+H]+,347470,347472,401.12084,78,20.0,O=c1c2cnn(-c3ccccc3)c2nc(-c2ccccc2F)n1-c1ccc(F)cc1,5 +pos,val,6054,POS-C040319,O=c1c2ncccc2n(Cc2c(F)cccc2Cl)c(=O)n1Cc1ccc2c(c1)OCO2,[M+H]+,328017,328019,440.08079,9,30.0,O=c1c2ncccc2n(Cc2c(F)cccc2Cl)c(=O)n1Cc1ccc2c(c1)OCO2,4 +pos,val,6055,POS-C040321,O=c1c2nnc(SCC3CCCOC3)n2ccn1-c1ccc(F)cc1,[M+H]+,166993,166995,361.1129,131,20.0,O=c1c2nnc(SCC3CCCOC3)n2ccn1-c1ccc(F)cc1,4 +pos,val,6056,POS-C040323,O=c1c2nnn(-c3ccccc3)c2ncn1CC(O)c1ccc(OC(F)(F)F)cc1,[M+H]+,532471,532473,418.11215,100,20.0,O=c1c2c(ncn1CC(O)c1ccc(OC(F)(F)F)cc1)n(-c1ccccc1)nn2,7 +pos,val,6057,POS-C040324,O=c1c2nnn(-c3ccccc3)c2ncn1Cc1cnoc1C1CC1,[M+H]+,160371,160373,335.1251,41,60.0,O=c1c2c(ncn1Cc1c(C3CC3)onc1)n(-c1ccccc1)nn2,4 +pos,val,6058,POS-C040370,O=c1cc(-c2ccc(O)cc2)oc2cc(Oc3cc(O)c4c(c3O)O[C@H](c3ccc(O)cc3)[C@@H](O)C4)cc(O)c12,[M+H]+,405030,405032,543.12857,14,20.0,O=c1cc(-c2ccc(O)cc2)oc2cc(Oc3c(O)c4c(C[C@H](O)[C@@H](c5ccc(O)cc5)O4)c(O)c3)cc(O)c12,7 +pos,val,6059,POS-C040372,O=c1cc(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c2)oc2cc(O)cc(O)c12,[M+H]+,486519,486521,449.10784,6,60.0,O=c1cc(-c2cc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)oc2cc(O)cc(O)c12,3 +pos,val,6060,POS-C040374,O=c1cc(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c12,[M+H]+,410874,410876,727.20801,15,60.0,O=c1cc(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)oc2c1c(O)c([C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O)c(O)c2,4 +pos,val,6061,POS-C040377,O=c1cc(-c2ccc([N+](=O)[O-])cc2)nc2c(-c3ccc(Cl)cc3)c(Cc3ccccc3)[nH]n12,[M+H]+,494498,494500,457.10619,4,45.0,O=c1cc(-c2ccc([N+](=O)[O-])cc2)nc2c(-c3ccc(Cl)cc3)c(Cc3ccccc3)[nH]n12,2 +pos,val,6062,POS-C040378,O=c1cc(-c2cccc3c2Sc2ccccc2S3)oc(N2CCOCC2)c1,[M+H]+,304638,304640,396.07226,124,20.0,O=c1cc(-c2c3Sc4ccccc4Sc3ccc2)oc(N2CCOCC2)c1,5 +pos,val,6063,POS-C040384,O=c1cc(-c2ccccc2)oc2c(C3OCC(O)C(O)C3O)c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12,[M+H]+,551147,551149,549.16027,150,20.0,O=c1cc(-c2ccccc2)oc2c(C3OCC(O)C(O)C3O)c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12,7 +pos,val,6064,POS-C040385,O=c1cc(-c2ccccc2)oc2c(O)c(O)cc(O)c12,[M+H]+,81668,81670,271.0601,3,20.0,O=c1cc(-c2ccccc2)oc2c1c(O)cc(O)c2O,5 +pos,val,6065,POS-C040389,O=c1cc(-c2ccccc2)oc2c1ccc1ccccc12,[M+H]+,477544,477546,273.09101,25,60.0,O=c1cc(-c2ccccc2)oc2c1ccc1ccccc12,14 +pos,val,6066,POS-C040390,O=c1cc(-c2ccccc2)oc2cc(O)c(O)c(O)c12,[M+H]+,81615,81617,271.0601,76,20.0,O=c1cc(-c2ccccc2)oc2c1c(O)c(O)c(O)c2,10 +pos,val,6067,POS-C040404,O=c1cc(C2CC2)ncn1CCNc1ncc(Br)cn1,[M+H]+,41100,41102,336.04545,10,20.0,O=c1cc(C2CC2)ncn1CCNc1ncc(Br)cn1,7 +pos,val,6068,POS-C040411,O=c1cc(CN2CCN(c3ccccc3F)CC2)occ1OCc1cccc2ccccc12,[M+H]+,391381,391383,445.1922,141,20.0,O=c1cc(CN2CCN(c3ccccc3F)CC2)occ1OCc1cccc2ccccc12,7 +pos,val,6069,POS-C040420,O=c1cc(N2CCC(N3CCCCC3)CC2)c2ccccc2o1,[M+H]+,263937,263939,313.19105,74,20.0,O=c1cc(N2CCC(N3CCCCC3)CC2)c2ccccc2o1,4 +pos,val,6070,POS-C040426,O=c1cc(N2CCOCC2)oc2c(-c3ccc4c(c3)OCCO4)csc12,[M+H]+,244527,244529,372.09002,90,20.0,O=c1cc(N2CCOCC2)oc2c1scc2-c1cc2c(cc1)OCCO2,5 +pos,val,6071,POS-C040443,O=c1ccc(-c2ccccc2)nn1CCNS(=O)(=O)CCc1ccccc1,[M+H]+,285068,285070,384.13764,21,30.0,O=c1ccc(-c2ccccc2)nn1CCNS(=O)(=O)CCc1ccccc1,7 +pos,val,6072,POS-C040450,O=c1ccc(-c2ccncc2)nn1C1CN(c2ncc(Cl)cn2)C1,[M+H]+,515665,515667,341.09121,26,30.0,O=c1ccc(-c2ccncc2)nn1C1CN(c2ncc(Cl)cn2)C1,7 +pos,val,6073,POS-C040451,O=c1ccc(-c2ccncc2)nn1CC1CN(c2ncccn2)C1,[M+H]+,467127,467129,321.14583,104,20.0,O=c1ccc(-c2ccncc2)nn1CC1CN(c2ncccn2)C1,7 +pos,val,6074,POS-C040467,O=c1ccc2cc(OCCCCc3nnnn3C3CCCCC3)ccc2[nH]1,[M+H]+,295479,295481,368.2081,48,60.0,O=c1ccc2c(ccc(OCCCCc3nnnn3C3CCCCC3)c2)[nH]1,7 +pos,val,6075,POS-C040475,O=c1ccc2ccc(Oc3cc4cc(O)c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc4oc3=O)cc2o1,[M+H]+,362657,362659,501.10275,11,20.0,O=c1ccc2ccc(Oc3cc4cc(O)c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc4oc3=O)cc2o1,3 +pos,val,6076,POS-C040477,O=c1ccc2nccc3c4ccccc4n1c23,[M+H]+,80309,80311,221.07094,26,60.0,O=c1ccc2c3c(ccn2)c2ccccc2n13,5 +pos,val,6077,POS-C040490,O=c1ccccn1S(=O)(=O)c1cc(Cl)ccc1Cl,[M+H]+,19553,19555,303.95964,26,20.0,O=c1ccccn1S(=O)(=O)c1cc(Cl)ccc1Cl,4 +pos,val,6078,POS-C040504,O=c1nc(-c2ccccn2)sc2ccccc12,[M+H]+,54384,54386,241.04301,12,20.0,O=c1nc(-c2ccccn2)sc2ccccc12,4 +pos,val,6079,POS-C040523,O=c1nc(SCc2ccncc2)c2c(n1CCO)CCC2,[M+H]+,96387,96389,304.11142,150,20.0,O=c1nc(SCc2ccncc2)c2c(n1CCO)CCC2,4 +pos,val,6080,POS-C040526,O=c1nc([C@@H]2CCCN2)[nH]c2c1oc1ccc(Cl)cc12,[M+H]+,57227,57229,290.06908,32,20.0,O=c1nc([C@@H]2CCCN2)[nH]c2c1oc1c2cc(Cl)cc1,4 +pos,val,6081,POS-C040538,O=c1oc(CCc2ccccc2)nc2sc3c(c12)CCCC3,[M+H]+,472507,472509,312.10528,66,20.0,O=c1oc(CCc2ccccc2)nc2sc3c(c12)CCCC3,4 +pos,val,6082,POS-C040544,O=c1oc2ccccc2c(O)c1Sc1ccc(Cl)cc1,[M+H]+,460541,460543,305.00337,6,20.0,O=c1oc2ccccc2c(O)c1Sc1ccc(Cl)cc1,3 +pos,val,6083,POS-C040553,OC(CCCN1CCCCC1)(c1ccccc1)c1ccccc1,[M+H]+,323575,323577,310.21654,100,20.0,OC(CCCN1CCCCC1)(c1ccccc1)c1ccccc1,15 +pos,val,6084,POS-C040556,OC(CCN1CCCCC1)(c1ccccc1)C1CCCCC1,[M+H]+,301727,301729,302.24784,27,30.0,OC(CCN1CCCCC1)(c1ccccc1)C1CCCCC1,7 +pos,val,6085,POS-C040570,OC(CNCc1cc2ccccc2nc1N1CCCCC1)CN1CCCC1,[M+H]+,546494,546496,369.26489,59,60.0,OC(CNCc1cc2ccccc2nc1N1CCCCC1)CN1CCCC1,7 +pos,val,6086,POS-C040579,OC(CNc1ncc(Cl)cn1)c1csc2ccccc12,[M+H]+,57427,57429,306.04624,35,15.0,OC(CNc1ncc(Cl)cn1)c1csc2ccccc12,4 +pos,val,6087,POS-C040585,OC(COCCC12CC3CC(CC(C3)C1)C2)CN1CCc2ccccc2C1,[M+H]+,372436,372438,370.27405,6,20.0,OC(COCCC12CC3CC(CC(C3)C1)C2)CN1CCc2ccccc2C1,4 +pos,val,6088,POS-C040587,OC(COc1ccc(-c2nnco2)cc1)CN1CCOCC1,[M+H]+,103326,103328,306.14483,71,45.0,OC(COc1ccc(-c2nnco2)cc1)CN1CCOCC1,7 +pos,val,6089,POS-C040591,OC(COc1ccc2oc3c(c2c1)CCCC3)CN1CCN(c2ccccc2)CC1,[M+H]+,379822,379824,407.23292,113,45.0,OC(COc1cc2c(cc1)oc1c2CCCC1)CN1CCN(c2ccccc2)CC1,4 +pos,val,6090,POS-C040593,OC(COc1ccccc1-c1ccccc1)CN1CCCCCC1,[M+H]+,323724,323726,326.21146,8,45.0,OC(COc1ccccc1-c1ccccc1)CN1CCCCCC1,7 +pos,val,6091,POS-C040606,OC(c1ccccc1)(c1ccccc1)[C@H]1CCCN1,[M+H]+,524261,524263,254.15394,24,15.0,OC(c1ccccc1)(c1ccccc1)[C@H]1CCCN1,7 +pos,val,6092,POS-C040607,OC(c1ccccc1)C(NCc1ccccc1)c1ccccc1,[M+H]+,541894,541896,304.16959,12,60.0,OC(c1ccccc1)C(NCc1ccccc1)c1ccccc1,7 +pos,val,6093,POS-C040632,OC1CCC(Oc2cccc3cnc(Nc4ccc5nc[nH]c5c4)nc23)CC1,[M+H]+,311619,311621,376.1768,150,20.0,OC1CCC(Oc2cccc3cnc(Nc4cc5c(cc4)nc[nH]5)nc23)CC1,7 +pos,val,6094,POS-C040636,OC1CCCN(c2ncc(-c3ccccc3)s2)CC1,[M+H]+,99865,99867,275.12126,19,20.0,OC1CCCN(c2ncc(-c3ccccc3)s2)CC1,7 +pos,val,6095,POS-C040638,OC1CCN(C2CCN(c3nc4ccccc4s3)CC2)C1,[M+H]+,146128,146130,304.14781,42,60.0,OC1CCN(C2CCN(c3nc4ccccc4s3)CC2)C1,4 +pos,val,6096,POS-C040647,OC1c2cccc3cccc(c23)C1(Cc1cccnc1)Cc1cccnc1,[M+H]+,548555,548557,353.16484,61,60.0,OC1c2c3c(cccc3ccc2)C1(Cc1cnccc1)Cc1cnccc1,7 +pos,val,6097,POS-C040654,OCC(O)Cn1cnc(Cl)c2nc(N3CCOCC3)nc1-2,[M+H]+,450448,450450,314.10144,10,20.0,OCC(O)Cn1cnc(Cl)c2nc(N3CCOCC3)nc1-2,15 +pos,val,6098,POS-C040659,OCC1CCCN(c2ncc3cc(Br)ccc3n2)C1,[M+H]+,65031,65033,322.05495,50,60.0,OCC1CCCN(c2ncc3cc(Br)ccc3n2)C1,4 +pos,val,6099,POS-C040660,OCC1CCCN(c2ncnc3ccc(Br)cc23)C1,[M+H]+,65035,65037,322.05495,60,60.0,OCC1CCCN(c2ncnc3ccc(Br)cc23)C1,5 +pos,val,6100,POS-C040668,OCCCN1CCN(CCCOc2ccccc2-c2ccccc2)CC1,[M+H]+,345013,345015,355.238,12,20.0,OCCCN1CCN(CCCOc2ccccc2-c2ccccc2)CC1,7 +pos,val,6101,POS-C040671,OCCCc1nc(O)c2ccccc2n1,[M+H]+,13109,13111,205.09715,26,45.0,OCCCc1nc(O)c2ccccc2n1,7 +pos,val,6102,POS-C040684,OCCN1CCN(c2ccnc3cc(C(F)(F)F)ccc23)CC1,[M+H]+,134015,134017,326.14747,10,20.0,OCCN1CCN(c2ccnc3cc(C(F)(F)F)ccc23)CC1,5 +pos,val,6103,POS-C040687,OCCNCc1cc(Br)ccc1OCc1ccc(F)c(C(F)(F)F)c1,[M+H]+,163119,163121,422.03733,31,30.0,OCCNCc1c(OCc2cc(C(F)(F)F)c(F)cc2)ccc(Br)c1,4 +pos,val,6104,POS-C040690,OCCNc1nc(-c2ccccc2)nnc1-c1ccc(Cl)cc1,[M+H]+,161376,161378,327.10071,58,60.0,OCCNc1nc(-c2ccccc2)nnc1-c1ccc(Cl)cc1,6 +pos,val,6105,POS-C040696,OCCNc1nc2ccccc2n1Cc1cccc(Cl)c1,[M+H]+,125444,125446,302.10547,150,20.0,OCCNc1nc2ccccc2n1Cc1cc(Cl)ccc1,7 +pos,val,6106,POS-C040698,OCCOCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1,[M+H]+,322610,322612,375.18338,9,20.0,OCCOCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1,12 +pos,val,6107,POS-C040706,OCCn1cc(Nc2ccc3nnc(-c4ccccc4)n3n2)cn1,[M+H]+,124927,124929,322.14108,150,20.0,OCCn1cc(Nc2nn3c(-c4ccccc4)nnc3cc2)cn1,7 +pos,val,6108,POS-C040710,OC[C@@H]1CCCN2CCCC[C@H]12,[M+H]+,6000,6002,170.15394,53,60.0,OC[C@@H]1CCCN2CCCC[C@H]12,5 +pos,val,6109,POS-C040711,OC[C@@H]1CN(Cc2ccccc2)C[C@H]1C(F)(F)F,[M+H]+,45231,45233,260.12568,11,20.0,OC[C@@H]1CN(Cc2ccccc2)C[C@H]1C(F)(F)F,7 +pos,val,6110,POS-C040724,OC[C@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O)c(O)c3)c2)[C@H](O)[C@@H](O)[C@@H]1O,[M+H]+,288537,288539,407.13366,15,20.0,OC[C@H]1O[C@@H](Oc2cc(/C=C/c3cc(O)c(O)cc3)cc(O)c2)[C@H](O)[C@@H](O)[C@@H]1O,4 +pos,val,6111,POS-C040734,OC[C@H]1O[C@@H](n2cnc3c(NCc4ccco4)ncnc32)[C@H](O)[C@@H]1O,[M+H]+,97509,97511,348.13025,4,20.0,OC[C@H]1O[C@@H](n2cnc3c(NCc4ccco4)ncnc32)[C@H](O)[C@@H]1O,7 +pos,val,6112,POS-C040735,OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCOC4)ncnc32)[C@H](O)[C@@H]1O,[M+H]+,510898,510900,338.14589,37,60.0,OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCOC4)ncnc32)[C@H](O)[C@@H]1O,4 +pos,val,6113,POS-C040736,OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCc5ccccc54)ncnc32)[C@H](O)[C@@H]1O,[M+H]+,257419,257421,384.16663,23,60.0,OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCc5ccccc54)ncnc32)[C@H](O)[C@@H]1O,4 +pos,val,6114,POS-C040737,OC[C@H]1O[C@@H](n2cnc3c(N[C@H]4CCC[C@@H]4O)ncnc32)[C@H](O)[C@@H]1O,[M+H]+,514660,514662,352.16154,27,60.0,OC[C@H]1O[C@@H](n2cnc3c(N[C@H]4CCC[C@@H]4O)ncnc32)[C@H](O)[C@@H]1O,4 +pos,val,6115,POS-C040751,OCc1ccc(O)cn1,[M+H]+,430188,430190,126.05495,31,60.0,OCc1ncc(O)cc1,4 +pos,val,6116,POS-C040759,O[C@@H](CNC[C@H](O)[C@H]1CCc2cc(F)ccc2O1)[C@@H]1CCc2cc(F)ccc2O1,[M+H]+,490563,490565,406.18244,24,45.0,O[C@@H](CNC[C@H](O)[C@H]1CCc2c(ccc(F)c2)O1)[C@@H]1CCc2c(ccc(F)c2)O1,15 +pos,val,6117,POS-C040773,O[C@H]1CC(Cn2cccn2)C[C@@H]1NCc1ccnn1-c1ccccc1,[M+H]+,262796,262798,338.19754,5,30.0,O[C@H]1CC(Cn2cccn2)C[C@@H]1NCc1ccnn1-c1ccccc1,7 +pos,val,6118,POS-C040776,O[C@H]1CC(Cn2ccnc2)C[C@@H]1NCc1cccc2c1NCCC2,[M+H]+,268837,268839,327.21794,35,60.0,O[C@H]1CC(Cn2ccnc2)C[C@@H]1NCc1c2NCCCc2ccc1,4 +pos,val,6119,POS-C040778,O[C@H]1CCCC[C@@H]1Nc1ccnc(-c2ccccc2)n1,[M+H]+,137706,137708,270.16009,150,20.0,O[C@H]1CCCC[C@@H]1Nc1nc(-c2ccccc2)ncc1,7 +pos,val,6120,POS-C040779,O[C@H]1CCN2Cc3ccccc3N=C12,[M+H]+,12952,12954,189.10224,27,60.0,O[C@H]1CCN2Cc3ccccc3N=C12,6 +pos,val,6121,POS-C040780,O[C@H]1CC[C@H]2CN(c3nnnn3CCc3cccs3)C[C@H]2C1,[M+H]+,109213,109215,320.15396,89,20.0,O[C@H]1CC[C@H]2CN(c3nnnn3CCc3cccs3)C[C@H]2C1,4 +pos,val,6122,POS-C040781,O[C@H]1[C@H](O)[C@@H](O)CN2CC[C@H](O)[C@H]12,[M+H]+,436283,436285,190.10738,60,60.0,O[C@H]1[C@H](O)[C@@H](O)CN2CC[C@H](O)[C@H]12,7 +pos,val,6123,POS-C040789,Oc1c(Cl)cc(Cl)cc1CNc1ccc2n[nH]nc2c1,[M+H]+,35761,35763,309.03044,31,45.0,Oc1c(CNc2cc3n[nH]nc3cc2)cc(Cl)cc1Cl,7 +pos,val,6124,POS-C040797,Oc1cc(O)c2c(c1)O[C@@]1(c3ccc(O)c(O)c3)Oc3cc(O)c4c(c3[C@@H]2[C@H]1O)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C4,[M+H]+,405195,405197,577.13405,4,20.0,Oc1cc(O)c2c(c1)O[C@@]1(c3cc(O)c(O)cc3)Oc3c(c4c(C[C@H](O)[C@@H](c5cc(O)c(O)cc5)O4)c(O)c3)[C@@H]2[C@H]1O,4 +pos,val,6125,POS-C040798,Oc1cc(O)c2c(c1)O[C@@]1(c3ccc(O)c(O)c3)Oc3cc(O)c4c(c3[C@@H]2[C@H]1O)O[C@H](c1ccc(O)c(O)c1)[C@H](O)C4,[M+H]+,405196,405198,577.13405,79,20.0,Oc1cc(O)c2c(c1)O[C@@]1(c3cc(O)c(O)cc3)Oc3c(c4c(C[C@@H](O)[C@@H](c5cc(O)c(O)cc5)O4)c(O)c3)[C@@H]2[C@H]1O,4 +pos,val,6126,POS-C040802,Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2,[M+H]+,88866,88868,291.08631,13,20.0,Oc1cc(O)c2C[C@@H](O)[C@@H](c3cc(O)c(O)cc3)Oc2c1,4 +pos,val,6127,POS-C040807,Oc1cc2c(cc1O)C(Cc1cccc3ccccc13)NCC2,[M+H]+,482169,482171,306.14885,26,30.0,Oc1c(O)cc2c(c1)CCNC2Cc1cccc2ccccc12,4 +pos,val,6128,POS-C040813,Oc1ccc(-c2cnc3ccc(NCc4ccco4)nn23)cc1,[M+H]+,159910,159912,307.11895,79,20.0,Oc1ccc(-c2cnc3ccc(NCc4ccco4)nn23)cc1,20 +pos,val,6129,POS-C040820,Oc1ccc(/C=C/c2cc(O)cc3c2[C@H](c2cc(O)cc(O)c2)[C@H](c2ccc(O)cc2)O3)cc1,[M+H]+,397608,397610,455.14891,75,20.0,Oc1ccc(/C=C/c2c3c(cc(O)c2)O[C@@H](c2ccc(O)cc2)[C@H]3c2cc(O)cc(O)c2)cc1,4 +pos,val,6130,POS-C040835,Oc1ccc2nc(CN3CCC(Cc4ccccc4F)CC3)[nH]c2c1,[M+H]+,286471,286473,340.18197,35,20.0,Oc1cc2c(cc1)nc(CN1CCC(Cc3ccccc3F)CC1)[nH]2,4 +pos,val,6131,POS-C040836,Oc1ccc2nc(N3CCN(c4ccccc4)CC3)sc2c1,[M+H]+,168458,168460,312.11651,8,20.0,Oc1ccc2nc(N3CCN(c4ccccc4)CC3)sc2c1,7 +pos,val,6132,POS-C040845,Oc1ccccc1C1=N[C@@H](Cc2ccccc2)CO1,[M+H]+,125003,125005,254.11755,35,20.0,Oc1ccccc1C1=N[C@@H](Cc2ccccc2)CO1,4 +pos,val,6133,POS-C040851,Oc1cnc2c(O)cccc2c1,[M+H]+,444878,444880,162.05495,19,60.0,Oc1cnc2c(O)cccc2c1,5 +pos,val,6134,POS-C040853,S=C(NCC1CCCO1)Nc1ccc(Oc2ccccc2)cc1,[M+H]+,217292,217294,329.13182,13,20.0,S=C(NCC1CCCO1)Nc1ccc(Oc2ccccc2)cc1,9 +pos,val,6135,POS-C040864,S=C(Nc1ccccn1)c1ccccn1,[M+H]+,20848,20850,216.05899,15,30.0,S=C(Nc1ccccn1)c1ccccn1,4 +pos,val,6136,POS-C040868,S=P(N1CC1)(N1CC1)N1CC1,[M+H]+,500882,500884,190.05623,27,60.0,S=P(N1CC1)(N1CC1)N1CC1,12 +pos,val,6137,POS-C040871,S=c1[nH]nc(-c2ccccc2Br)n1C1CCCCC1,[M+H]+,65094,65096,338.03211,52,60.0,S=c1[nH]nc(-c2ccccc2Br)n1C1CCCCC1,9 +pos,val,6138,POS-C040873,S=c1[nH]nc(Cn2nnc3ccccc32)n1C1CCCCC1,[M+H]+,101431,101433,315.13864,73,20.0,S=c1[nH]nc(Cn2nnc3ccccc32)n1C1CCCCC1,4 +pos,val,6139,POS-C040878,Sc1ncnc2nc[nH]c12,[M+H]+,427396,427398,153.02294,44,45.0,Sc1c2[nH]cnc2ncn1,22 +pos,val,6140,POS-C040891,c1c(C2CC2)nnn1C1CCN(Cc2nnnn2C2CC2)C1,[M+H]+,76326,76328,301.18837,144,15.0,c1c(C2CC2)nnn1C1CCN(Cc2nnnn2C2CC2)C1,4 +pos,val,6141,POS-C040899,c1cc(-c2nc(Cn3cnc4ccccc43)no2)c2[nH]ccc2c1,[M+H]+,527194,527196,316.11929,42,45.0,c1cc(-c2nc(Cn3cnc4ccccc43)no2)c2[nH]ccc2c1,7 +pos,val,6142,POS-C040908,c1cc(C2=N[C@@H](C3CCCCC3)CO2)nc(C2=N[C@@H](C3CCCCC3)CO2)c1,[M+H]+,359572,359574,382.2489,11,20.0,c1cc(C2=N[C@@H](C3CCCCC3)CO2)nc(C2=N[C@@H](C3CCCCC3)CO2)c1,3 +pos,val,6143,POS-C040910,c1cc(CN2CCCN(c3ccc4nnc(C5CCC5)n4n3)CC2)ccn1,[M+H]+,295730,295732,364.22442,150,20.0,c1cc(CN2CCCN(c3ccc4nnc(C5CCC5)n4n3)CC2)ccn1,6 +pos,val,6144,POS-C040922,c1cc(Nc2cc(C3CC3)[nH]n2)nc(Nc2ccc3nc[nH]c3c2)n1,[M+H]+,165759,165761,333.15707,112,60.0,c1cc(Nc2n[nH]c(C3CC3)c2)nc(Nc2cc3c(cc2)nc[nH]3)n1,4 +pos,val,6145,POS-C040924,c1cc(OCC2CCCN(c3cc(C4CCC4)ncn3)C2)ccn1,[M+H]+,264811,264813,325.20229,8,30.0,c1cc(OCC2CCCN(c3cc(C4CCC4)ncn3)C2)ccn1,7 +pos,val,6146,POS-C040935,c1cc2c(cc1Cc1cncc(Cc3ccc4c(c3)OCO4)c1)OCO2,[M+H]+,304672,304674,348.12303,68,75.0,c1cc2c(cc1Cc1cncc(Cc3ccc4c(c3)OCO4)c1)OCO2,7 +pos,val,6147,POS-C040959,c1ccc(-c2ccc(CNc3nc(-c4ccccn4)nnc3-c3ccccc3)cc2)cc1,[M+H]+,390765,390767,416.18697,15,45.0,c1ccc(-c2ccc(CNc3c(-c4ccccc4)nnc(-c4ccccn4)n3)cc2)cc1,23 +pos,val,6148,POS-C040961,c1ccc(-c2ccnc3nc(CCc4c[nH]c5ccccc45)nn23)nc1,[M+H]+,537281,537283,341.15092,53,20.0,c1ccc(-c2ccnc3nc(CCc4c[nH]c5ccccc45)nn23)nc1,7 +pos,val,6149,POS-C040966,c1ccc(-c2csc(N3CCN(c4ccccn4)CC3)n2)cc1,[M+H]+,211915,211917,323.13249,8,20.0,c1ccc(-c2csc(N3CCN(c4ccccn4)CC3)n2)cc1,7 +pos,val,6150,POS-C040971,c1ccc(-c2nc(=NCCN3CCOCC3)sn2-c2ccccc2)cc1,[M+H]+,483536,483538,367.15871,36,60.0,c1ccc(-c2nc(=NCCN3CCOCC3)sn2-c2ccccc2)cc1,7 +pos,val,6151,POS-C040975,c1ccc(-c2nc3c(c(-n4ccc5cnccc54)n2)CCC3)nc1,[M+H]+,477919,477921,314.14002,56,75.0,c1ccc(-c2nc3c(CCC3)c(-n3ccc4c3ccnc4)n2)nc1,7 +pos,val,6152,POS-C040977,c1ccc(-c2nc3ccccn3c2Nc2ccc3c(c2)OCO3)cc1,[M+H]+,274785,274787,330.1237,16,60.0,c1ccc(-c2nc3ccccn3c2Nc2ccc3c(c2)OCO3)cc1,7 +pos,val,6153,POS-C041000,c1ccc(-n2cnc(CNC3CC4CCC3C4)n2)cc1,[M+H]+,143194,143196,269.17607,39,60.0,c1ccc(-n2cnc(CNC3CC4CCC3C4)n2)cc1,7 +pos,val,6154,POS-C041010,c1ccc(C(O[C@@H]2CCCN(CCc3ccc4c(c3)OCO4)C2)c2ccccc2)cc1,[M+H]+,393004,393006,416.22202,14,60.0,c1ccc(C(O[C@@H]2CCCN(CCc3cc4c(cc3)OCO4)C2)c2ccccc2)cc1,15 +pos,val,6155,POS-C041013,c1ccc(C2=NN3C(C2)c2ccccc2OC3c2cccnc2)cc1,[M+H]+,304267,304269,328.14444,16,20.0,c1ccc(C2=NN3C(C2)c2ccccc2OC3c2cccnc2)cc1,4 +pos,val,6156,POS-C041014,c1ccc(C2=Nn3c(CN4CCc5ccccc54)nnc3SC2)cc1,[M+H]+,533141,533143,348.12774,29,30.0,c1ccc(C2=Nn3c(CN4CCc5ccccc54)nnc3SC2)cc1,9 +pos,val,6157,POS-C041021,c1ccc(CCCN2CCN(CCOC(c3ccccc3)c3ccccc3)CC2)cc1,[M+H]+,399734,399736,415.27439,18,30.0,c1ccc(CCCN2CCN(CCOC(c3ccccc3)c3ccccc3)CC2)cc1,7 +pos,val,6158,POS-C041023,c1ccc(CCCc2nn3c(-c4cccnc4)nnc3s2)cc1,[M+H]+,162877,162879,322.11209,26,60.0,c1ccc(CCCc2nn3c(-c4cccnc4)nnc3s2)cc1,4 +pos,val,6159,POS-C041024,c1ccc(CCN2CCN(c3cc(-n4ccnc4)ncn3)CC2)cc1,[M+H]+,534920,534922,335.19787,15,20.0,c1ccc(CCN2CCN(c3ncnc(-n4ccnc4)c3)CC2)cc1,7 +pos,val,6160,POS-C041026,c1ccc(CCN2CCN(c3ncnc4ccccc34)CC2)cc1,[M+H]+,287493,287495,319.19172,55,45.0,c1ccc(CCN2CCN(c3ncnc4ccccc34)CC2)cc1,7 +pos,val,6161,POS-C041039,c1ccc(CN2CC3CCC(C2)C32OCCO2)cc1,[M+H]+,520399,520401,260.1645,34,45.0,c1ccc(CN2CC3CCC(C2)C32OCCO2)cc1,7 +pos,val,6162,POS-C041045,c1ccc(CN2CCC3(CC2)CNC3)cc1,[M+H]+,75254,75256,217.16992,25,60.0,c1ccc(CN2CCC3(CC2)CNC3)cc1,7 +pos,val,6163,POS-C041046,c1ccc(CN2CCC3(CCNC3)CC2)cc1,[M+H]+,110011,110013,231.18558,16,20.0,c1ccc(CN2CCC3(CCNC3)CC2)cc1,7 +pos,val,6164,POS-C041063,c1ccc(CNc2nnc(-c3cccs3)c3ccccc23)cc1,[M+H]+,240477,240479,318.10594,7,60.0,c1ccc(CNc2nnc(-c3cccs3)c3ccccc23)cc1,6 +pos,val,6165,POS-C041064,c1ccc(CNc2nnc(CC3CCCC3)o2)cc1,[M+H]+,459069,459071,258.16009,56,20.0,c1ccc(CNc2nnc(CC3CCCC3)o2)cc1,5 +pos,val,6166,POS-C041073,c1ccc(CSc2nnc3ccc(-c4ccccc4)nn23)cc1,[M+H]+,200936,200938,319.10119,23,60.0,c1ccc(CSc2nnc3ccc(-c4ccccc4)nn23)cc1,4 +pos,val,6167,POS-C041076,c1ccc(Cc2nc3ccccc3[nH]2)cc1,[M+H]+,58018,58020,209.10732,9,20.0,c1ccc(Cc2nc3ccccc3[nH]2)cc1,11 +pos,val,6168,POS-C041079,c1ccc(Cc2nn[nH]n2)c(COc2ccc(OCc3ccc4ccccc4n3)cc2)c1,[M+H]+,374175,374177,424.1768,26,20.0,c1ccc(Cc2n[nH]nn2)c(COc2ccc(OCc3nc4ccccc4cc3)cc2)c1,7 +pos,val,6169,POS-C041085,c1ccc(Cn2c(NCc3ccco3)nc3ccccc32)cc1,[M+H]+,243631,243633,304.14444,20,30.0,c1ccc(Cn2c(NCc3ccco3)nc3ccccc32)cc1,7 +pos,val,6170,POS-C041089,c1ccc(Cn2cnnc2C2CCCN(Cc3ccccn3)C2)cc1,[M+H]+,290098,290100,334.20262,23,20.0,c1ccc(Cn2cnnc2C2CCCN(Cc3ccccn3)C2)cc1,6 +pos,val,6171,POS-C041097,c1ccc(N2CC3CCN(c4nc5ccccc5s4)C3C2)nc1,[M+H]+,211910,211912,323.13249,4,20.0,c1ccc(N2CC3CCN(c4nc5ccccc5s4)C3C2)nc1,4 +pos,val,6172,POS-C041101,c1ccc(N2CC3CN(c4cc(C5CC5)ncn4)CC3C2)cc1,[M+H]+,534886,534888,307.19172,26,45.0,c1ccc(N2CC3CN(c4cc(C5CC5)ncn4)CC3C2)cc1,6 +pos,val,6173,POS-C041104,c1ccc(N2CCN(C3CCN(CC4CCCO4)CC3)CC2)cc1,[M+H]+,540938,540940,330.25399,33,60.0,c1ccc(N2CCN(C3CCN(CC4CCCO4)CC3)CC2)cc1,6 +pos,val,6174,POS-C041122,c1ccc(Nc2nc(Nc3ccccc3)nc(-n3cccn3)n2)cc1,[M+H]+,202590,202592,330.14617,22,20.0,c1ccc(Nc2nc(Nc3ccccc3)nc(-n3cccn3)n2)cc1,7 +pos,val,6175,POS-C041124,c1ccc(Nc2nnc(Cn3cnc4ccccc43)s2)cc1,[M+H]+,119590,119592,308.09644,62,20.0,c1ccc(Nc2nnc(Cn3cnc4ccccc43)s2)cc1,7 +pos,val,6176,POS-C041128,c1ccc(OCCN2CCN(c3nc4ccccc4o3)CC2)cc1,[M+H]+,256001,256003,324.17065,85,20.0,c1ccc(OCCN2CCN(c3nc4ccccc4o3)CC2)cc1,7 +pos,val,6177,POS-C041133,c1ccc(OCc2nc3nccc(-c4cccnc4)n3n2)cc1,[M+H]+,465683,465685,304.11929,33,60.0,c1ccc(OCc2nc3nccc(-c4cccnc4)n3n2)cc1,4 +pos,val,6178,POS-C041135,c1ccc(OCc2nnc3sc(-c4cc5ccccc5[nH]4)nn23)cc1,[M+H]+,199402,199404,348.09136,51,60.0,c1ccc(OCc2nnc3sc(-c4cc5ccccc5[nH]4)nn23)cc1,7 +pos,val,6179,POS-C041164,c1ccc2c(CCNCc3ccc4c(c3)OCCO4)c[nH]c2c1,[M+H]+,252215,252217,309.15975,67,60.0,c1ccc2c(CCNCc3cc4c(cc3)OCCO4)c[nH]c2c1,15 +pos,val,6180,POS-C041175,c1ccc2c(Oc3nc(Nc4ccc(N5CCOCC5)cc4)c4ncn(C5CCCCC5)c4n3)cccc2c1,[M+H]+,408746,408748,521.26595,150,20.0,c1ccc2c(Oc3nc(Nc4ccc(N5CCOCC5)cc4)c4ncn(C5CCCCC5)c4n3)cccc2c1,6 +pos,val,6181,POS-C041180,c1ccc2c(c1)CCCC2CNc1ncnc2[nH]ncc12,[M+H]+,131609,131611,280.15567,11,20.0,c1ccc2c(c1)CCCC2CNc1c2cn[nH]c2ncn1,7 +pos,val,6182,POS-C041192,c1ccc2c(c1)OCC(c1nn3c(C4COc5ccccc5O4)nnc3s1)O2,[M+H]+,239609,239611,395.08085,29,20.0,c1ccc2OC(c3nn4c(C5COc6ccccc6O5)nnc4s3)COc2c1,4 +pos,val,6183,POS-C041212,c1ccc2nc(N3CC(n4cnc5ccccc54)C3)cnc2c1,[M+H]+,202271,202273,302.14002,45,20.0,c1ccc2nc(N3CC(n4cnc5ccccc54)C3)cnc2c1,4 +pos,val,6184,POS-C041225,c1ccc2oc(N3CCN(CC4CCCOC4)CC3)nc2c1,[M+H]+,470419,470421,302.1863,98,45.0,c1ccc2oc(N3CCN(CC4CCCOC4)CC3)nc2c1,4 +pos,val,6185,POS-C041233,c1ccc2sc(N3CCN(c4ncnc5nc[nH]c45)CC3)nc2c1,[M+H]+,124979,124981,338.11824,19,60.0,c1ccc2sc(N3CCN(c4ncnc5nc[nH]c45)CC3)nc2c1,4 +pos,val,6186,POS-C041234,c1ccn2cc(CN3CCC(COc4cnccn4)CC3)nc2c1,[M+H]+,222083,222085,324.18189,20,20.0,c1ccn2cc(CN3CCC(COc4cnccn4)CC3)nc2c1,7 +pos,val,6187,POS-C041239,c1cn2nc(C3CC3)cc2c(NC2CCN(C3CCOCC3)C2)n1,[M+H]+,233647,233649,328.21319,32,45.0,c1cn2nc(C3CC3)cc2c(NC2CCN(C3CCOCC3)C2)n1,7 +pos,val,6188,POS-C041243,c1cnc(-n2cccn2)c(-c2noc(C3CC3C3CCCCC3)n2)c1,[M+H]+,256869,256871,336.18189,150,20.0,c1cc(-c2noc(C3CC3C3CCCCC3)n2)c(-n2cccn2)nc1,7 +pos,val,6189,POS-C041269,c1cnc2nc(C3CCN(CCn4cccn4)CC3)ccc2c1,[M+H]+,474798,474800,308.18697,24,45.0,c1cnc2nc(C3CCN(CCn4cccn4)CC3)ccc2c1,7 +pos,val,6190,POS-C041274,c1cnc2nc(C3CCN(c4nccc5occc45)CC3)ccc2c1,[M+H]+,537744,537746,331.15534,69,60.0,c1cnc2nc(C3CCN(c4nccc5occc45)CC3)ccc2c1,7 +pos,val,6191,POS-C041296,c1cnn(-c2cc(-c3noc([C@]45CNC[C@H]4COC5)n3)ccn2)c1,[M+H]+,516885,516887,325.14075,34,45.0,c1cn(-c2nccc(-c3noc([C@]45CNC[C@H]4COC5)n3)c2)nc1,7 +pos,val,6192,POS-C041301,c1coc(-c2ccc(N3CCN(c4ccc5nncn5n4)CC3)nn2)c1,[M+H]+,165765,165767,349.15198,37,60.0,c1coc(-c2ccc(N3CCN(c4ccc5nncn5n4)CC3)nn2)c1,4 +pos,val,6193,POS-C041305,c1coc(-c2nn3c(-c4ccc5ccccc5n4)nnc3s2)c1,[M+H]+,155591,155593,320.06006,33,20.0,c1coc(-c2nn3c(-c4ccc5ccccc5n4)nnc3s2)c1,4 +pos,val,6194,POS-C041309,c1coc(C(CNc2ncnc3cnccc23)c2ccco2)c1,[M+H]+,160034,160036,307.11895,46,20.0,c1coc(C(CNc2ncnc3cnccc23)c2ccco2)c1,7 +pos,val,6195,POS-C041310,c1coc(C(CNc2ncnc3ncccc23)c2ccsc2)c1,[M+H]+,160226,160228,323.09611,70,20.0,c1coc(C(CNc2ncnc3ncccc23)c2ccsc2)c1,7 +pos,val,6196,POS-C041315,c1csc(-c2[nH]ncc2CN2CCN(c3cnn4cnnc4c3)CC2)c1,[M+H]+,468239,468241,367.14479,66,60.0,c1csc(-c2[nH]ncc2CN2CCN(c3cnn4cnnc4c3)CC2)c1,7 +pos,val,6197,POS-C041319,c1csc(C2=NN=C(N3CCNCC3)SC2)c1,[M+H]+,16086,16088,267.07326,64,60.0,c1csc(C2=NN=C(N3CCNCC3)SC2)c1,9 +pos,val,6198,POS-C041322,c1csc(CNCc2ccc(OCc3cccs3)cc2)c1,[M+H]+,467717,467719,316.08243,18,60.0,c1csc(CNCc2ccc(OCc3cccs3)cc2)c1,4 +pos,val,6199,POS-C041333,c1nc(NC2CCC2)c2c3c(sc2n1)CCCC3,[M+H]+,454543,454545,260.1216,67,20.0,c1nc(NC2CCC2)c2c3c(CCCC3)sc2n1,7 +pos,val,6200,POS-C041340,c1nc2c(c(NCc3ccc4c(c3)OCO4)n1)CCCC2,[M+H]+,130791,130793,284.13935,22,60.0,c1nc2c(CCCC2)c(NCc2cc3c(cc2)OCO3)n1,7 +pos,val,6201,POS-C041342,c1nc2nc(Nc3ccc(N4CCOCC4)cc3)nc(NC3CCCCC3)c2[nH]1,[M+H]+,323545,323547,394.23498,7,20.0,c1nc2nc(Nc3ccc(N4CCOCC4)cc3)nc(NC3CCCCC3)c2[nH]1,5 diff --git a/queries/pos_val_queries.csv.gz b/queries/pos_val_queries.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..b94502df632372119a6eadce7541cf38ddd02444 --- /dev/null +++ b/queries/pos_val_queries.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:6b49651ae096ebb313568c9b48789f61f63192eaaf73f1a611c6fb8716bb8268 +size 238016 diff --git a/rebuild/LICENSE-APACHE-2.0.txt b/rebuild/LICENSE-APACHE-2.0.txt new file mode 100644 index 0000000000000000000000000000000000000000..d645695673349e3947e8e5ae42332d0ac3164cd7 --- /dev/null +++ b/rebuild/LICENSE-APACHE-2.0.txt @@ -0,0 +1,202 @@ + + Apache License + Version 2.0, January 2004 + http://www.apache.org/licenses/ + + TERMS AND CONDITIONS FOR USE, REPRODUCTION, AND DISTRIBUTION + + 1. Definitions. + + "License" shall mean the terms and conditions for use, reproduction, + and distribution as defined by Sections 1 through 9 of this document. + + "Licensor" shall mean the copyright owner or entity authorized by + the copyright owner that is granting the License. + + "Legal Entity" shall mean the union of the acting entity and all + other entities that control, are controlled by, or are under common + control with that entity. For the purposes of this definition, + "control" means (i) the power, direct or indirect, to cause the + direction or management of such entity, whether by contract or + otherwise, or (ii) ownership of fifty percent (50%) or more of the + outstanding shares, or (iii) beneficial ownership of such entity. + + "You" (or "Your") shall mean an individual or Legal Entity + exercising permissions granted by this License. + + "Source" form shall mean the preferred form for making modifications, + including but not limited to software source code, documentation + source, and configuration files. + + "Object" form shall mean any form resulting from mechanical + transformation or translation of a Source form, including but + not limited to compiled object code, generated documentation, + and conversions to other media types. + + "Work" shall mean the work of authorship, whether in Source or + Object form, made available under the License, as indicated by a + copyright notice that is included in or attached to the work + (an example is provided in the Appendix below). + + "Derivative Works" shall mean any work, whether in Source or Object + form, that is based on (or derived from) the Work and for which the + editorial revisions, annotations, elaborations, or other modifications + represent, as a whole, an original work of authorship. For the purposes + of this License, Derivative Works shall not include works that remain + separable from, or merely link (or bind by name) to the interfaces of, + the Work and Derivative Works thereof. + + "Contribution" shall mean any work of authorship, including + the original version of the Work and any modifications or additions + to that Work or Derivative Works thereof, that is intentionally + submitted to Licensor for inclusion in the Work by the copyright owner + or by an individual or Legal Entity authorized to submit on behalf of + the copyright owner. For the purposes of this definition, "submitted" + means any form of electronic, verbal, or written communication sent + to the Licensor or its representatives, including but not limited to + communication on electronic mailing lists, source code control systems, + and issue tracking systems that are managed by, or on behalf of, the + Licensor for the purpose of discussing and improving the Work, but + excluding communication that is conspicuously marked or otherwise + designated in writing by the copyright owner as "Not a Contribution." + + "Contributor" shall mean Licensor and any individual or Legal Entity + on behalf of whom a Contribution has been received by Licensor and + subsequently incorporated within the Work. + + 2. Grant of Copyright License. Subject to the terms and conditions of + this License, each Contributor hereby grants to You a perpetual, + worldwide, non-exclusive, no-charge, royalty-free, irrevocable + copyright license to reproduce, prepare Derivative Works of, + publicly display, publicly perform, sublicense, and distribute the + Work and such Derivative Works in Source or Object form. + + 3. Grant of Patent License. Subject to the terms and conditions of + this License, each Contributor hereby grants to You a perpetual, + worldwide, non-exclusive, no-charge, royalty-free, irrevocable + (except as stated in this section) patent license to make, have made, + use, offer to sell, sell, import, and otherwise transfer the Work, + where such license applies only to those patent claims licensable + by such Contributor that are necessarily infringed by their + Contribution(s) alone or by combination of their Contribution(s) + with the Work to which such Contribution(s) was submitted. If You + institute patent litigation against any entity (including a + cross-claim or counterclaim in a lawsuit) alleging that the Work + or a Contribution incorporated within the Work constitutes direct + or contributory patent infringement, then any patent licenses + granted to You under this License for that Work shall terminate + as of the date such litigation is filed. + + 4. Redistribution. You may reproduce and distribute copies of the + Work or Derivative Works thereof in any medium, with or without + modifications, and in Source or Object form, provided that You + meet the following conditions: + + (a) You must give any other recipients of the Work or + Derivative Works a copy of this License; and + + (b) You must cause any modified files to carry prominent notices + stating that You changed the files; and + + (c) You must retain, in the Source form of any Derivative Works + that You distribute, all copyright, patent, trademark, and + attribution notices from the Source form of the Work, + excluding those notices that do not pertain to any part of + the Derivative Works; and + + (d) If the Work includes a "NOTICE" text file as part of its + distribution, then any Derivative Works that You distribute must + include a readable copy of the attribution notices contained + within such NOTICE file, excluding those notices that do not + pertain to any part of the Derivative Works, in at least one + of the following places: within a NOTICE text file distributed + as part of the Derivative Works; within the Source form or + documentation, if provided along with the Derivative Works; or, + within a display generated by the Derivative Works, if and + wherever such third-party notices normally appear. The contents + of the NOTICE file are for informational purposes only and + do not modify the License. You may add Your own attribution + notices within Derivative Works that You distribute, alongside + or as an addendum to the NOTICE text from the Work, provided + that such additional attribution notices cannot be construed + as modifying the License. + + You may add Your own copyright statement to Your modifications and + may provide additional or different license terms and conditions + for use, reproduction, or distribution of Your modifications, or + for any such Derivative Works as a whole, provided Your use, + reproduction, and distribution of the Work otherwise complies with + the conditions stated in this License. + + 5. Submission of Contributions. Unless You explicitly state otherwise, + any Contribution intentionally submitted for inclusion in the Work + by You to the Licensor shall be under the terms and conditions of + this License, without any additional terms or conditions. + Notwithstanding the above, nothing herein shall supersede or modify + the terms of any separate license agreement you may have executed + with Licensor regarding such Contributions. + + 6. Trademarks. This License does not grant permission to use the trade + names, trademarks, service marks, or product names of the Licensor, + except as required for reasonable and customary use in describing the + origin of the Work and reproducing the content of the NOTICE file. + + 7. Disclaimer of Warranty. Unless required by applicable law or + agreed to in writing, Licensor provides the Work (and each + Contributor provides its Contributions) on an "AS IS" BASIS, + WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or + implied, including, without limitation, any warranties or conditions + of TITLE, NON-INFRINGEMENT, MERCHANTABILITY, or FITNESS FOR A + PARTICULAR PURPOSE. You are solely responsible for determining the + appropriateness of using or redistributing the Work and assume any + risks associated with Your exercise of permissions under this License. + + 8. Limitation of Liability. In no event and under no legal theory, + whether in tort (including negligence), contract, or otherwise, + unless required by applicable law (such as deliberate and grossly + negligent acts) or agreed to in writing, shall any Contributor be + liable to You for damages, including any direct, indirect, special, + incidental, or consequential damages of any character arising as a + result of this License or out of the use or inability to use the + Work (including but not limited to damages for loss of goodwill, + work stoppage, computer failure or malfunction, or any and all + other commercial damages or losses), even if such Contributor + has been advised of the possibility of such damages. + + 9. Accepting Warranty or Additional Liability. While redistributing + the Work or Derivative Works thereof, You may choose to offer, + and charge a fee for, acceptance of support, warranty, indemnity, + or other liability obligations and/or rights consistent with this + License. However, in accepting such obligations, You may act only + on Your own behalf and on Your sole responsibility, not on behalf + of any other Contributor, and only if You agree to indemnify, + defend, and hold each Contributor harmless for any liability + incurred by, or claims asserted against, such Contributor by reason + of your accepting any such warranty or additional liability. + + END OF TERMS AND CONDITIONS + + APPENDIX: How to apply the Apache License to your work. + + To apply the Apache License to your work, attach the following + boilerplate notice, with the fields enclosed by brackets "[]" + replaced with your own identifying information. (Don't include + the brackets!) The text should be enclosed in the appropriate + comment syntax for the file format. We also recommend that a + file or class name and description of purpose be included on the + same "printed page" as the copyright notice for easier + identification within third-party archives. + + Copyright [yyyy] [name of copyright owner] + + Licensed under the Apache License, Version 2.0 (the "License"); + you may not use this file except in compliance with the License. + You may obtain a copy of the License at + + http://www.apache.org/licenses/LICENSE-2.0 + + Unless required by applicable law or agreed to in writing, software + distributed under the License is distributed on an "AS IS" BASIS, + WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. + See the License for the specific language governing permissions and + limitations under the License. diff --git a/rebuild/README.md b/rebuild/README.md new file mode 100644 index 0000000000000000000000000000000000000000..e490b0fd976dc29ccc1fcffb2b40863c8ef84ce5 --- /dev/null +++ b/rebuild/README.md @@ -0,0 +1,103 @@ +# Rebuilding the frozen artifacts, and verifying this package + +This directory contains the split-B producer and the package verifier. The split-A replay +script is shipped next to the split-A tables: +[`../split_A_full_msnlib/build_split_a.py`](../split_A_full_msnlib/build_split_a.py). + +## `verify_release.py` — no external data needed + +```bash +python3 rebuild/verify_release.py +``` + +Runs a self-consistency check over the files shipped here (Python ≥ 3.10 + NumPy, no +network, no MSnLib download): + +* split B: counts against `protocol/manifest_summary.json`, ordered SMILES and source-row + hashes recomputed from the CSV tables, compound-level disjointness, query↔library row + disjointness, the test partition, per-query library positives, the table ↔ + `protocol_*.npz` row-id mapping, the frozen column schemas; +* split A: formula-level uniqueness, the 21,107 / 16,885 / 2,110 / 2,112 and + 446,667 / 55,980 / 57,437 counts, `row_formula_fold` ↔ `formula_split` agreement, the + test/validation row-index sequences, and both voting tables reproduced from + `test_spectra.csv`; +* cross-split A × B: compound-level, spectra-level and row-level cross-tabulations, the + split-A test-fold overlap, and the single-formula-per-split-B-compound property; +* release integrity: every `.csv`/`.csv.gz` twin, `stats.json` file sizes and hashes, + `SHA256SUMS`, and the absence of retired legacy naming, internal absolute paths and + private keys in the shipped text files. + +It exits non-zero on any failure. The transcript is in `../VERIFY.md`. + +## `build_library_manifest.py` — full replay of split B from MSnLib.csv + +These two scripts are byte-identical copies of the producer used by the UltraMS public +release (`benchmarks/molecular_identification/source_code/original/build_library_manifest.py` +and `baseline_common.py`; Apache-2.0, see `LICENSE-APACHE-2.0.txt`): + +| file | SHA-256 | +| --- | --- | +| `build_library_manifest.py` | `969760ce3a1a1f85e7bcd3e2b9c9c042675624e6df6940ee6a79a124877930e3` | +| `baseline_common.py` | `72969bc51f39dc8ae044ebaf47cdd3546f90b32edfc2b467c356b10ff0232000` | + +Requirements: `numpy`, `h5py`, `rdkit`. The script writes a ~110 MB HDF5 cache of the +preprocessed spectra plus the protocol artifacts. + +```bash +# 1) obtain MSnLib.csv (see ../README.md §8); verify its SHA-256: +# be54b33039cf18675751ea3c6354b592177c899a0cd5df303ae616330133ec07 + +# 2) replay +python build_library_manifest.py \ + --csv /path/to/workspace/datasets/MSnLib/MSnLib.csv \ + --skip-reference-regression \ + --output-dir /path/to/workspace/manifest_replay \ + --split-seed 42 --query-seed 119 + +# 3) compare with the frozen copies shipped here +cd /path/to/workspace/manifest_replay +sha256sum protocol_pos.npz protocol_neg.npz smiles_pos.json smiles_neg.json \ + adducts_pos.json adducts_neg.json +``` + +Expected artifact hashes (from `protocol/manifest_summary.json`): + +| artifact | SHA-256 | +| --- | --- | +| `protocol_pos.npz` | `51a4a10ee4752b3e9bacd08084ec50a802aa4d852c5d599295fd62d99155f537` | +| `protocol_neg.npz` | `7183fca678aa0f97dffdc6f4d4719ac993ca97592e0a468680893d0c0f3741db` | +| `smiles_pos.json` | `bd4514be073297afd51ad3700661d0a15b2a223b1ebffd449a6a1f4084be6b8f` | +| `smiles_neg.json` | `15a4ed45dd55ef27d05ad7a0a14ffcaa9a86e62f5f2120a18c358f748a98b989` | +| `adducts_pos.json` | `cafcaae472d3dda2337afb48801e37d9f3a318f5bcfcc9ca013f61815066ccd0` | +| `adducts_neg.json` | `6d2086ae948fe762ee80695f8f04505516b1259bd9c5ce3719ff47fa951622b5` | + +Notes: + +* The negative task uses `--split-seed 42 + 1 = 43` internally; this is not a CLI flag. +* `--skip-reference-regression` skips the comparison against the historical embedding + SMILES files (they are not in this package). Without the flag you must also pass + `--reference-embedding-dir`. +* The regenerated `manifest_summary.json` records the absolute paths of *your* machine and + therefore differs textually from the shipped copy (which has one path field redacted). + Compare the `modes` subtree and the artifact hashes, not the whole file. +* The regenerated HDF5 file must have SHA-256 + `9296d42e060e7019604e16b20ba80ae13128e03b3e8ee912ee2efeb60bafdf59` when built with the + same `MSnLib.csv`, RDKit runtime and h5py compression defaults. + +## Rebuilding split A + +```bash +python3 split_A_full_msnlib/build_split_a.py --csv /path/to/MSnLib.csv +python3 split_A_full_msnlib/build_split_a.py --csv /path/to/MSnLib.csv --output-dir replay_split_a +``` + +The first form is a read-only replay and hash check, the second writes the six split-A +tables. RDKit 2026.03.5 is required for byte-identical canonical SMILES strings. + +## Chaining the split-B replay back to the CSV tables + +`build_library_manifest.py` only writes row indices. To regenerate the split-B tables in +`splits/`, `queries/` and `libraries/`, join `protocol/*.npz` through +`derived/row_metadata_*.npz` (`source_row` → `MSnLib.csv` row) and `smiles_*.json` +(`smiles_index` → compound); `verify_release.py` documents the join it checks, and the +schema is described in `../README.md` §5.2 and `../protocol/README.md`. diff --git a/rebuild/baseline_common.py b/rebuild/baseline_common.py new file mode 100644 index 0000000000000000000000000000000000000000..73ab607ecb3aa14167bb2e5f8f325fe781060532 --- /dev/null +++ b/rebuild/baseline_common.py @@ -0,0 +1,345 @@ +#!/usr/bin/env python3 +"""Shared, audit-oriented utilities for the Figure 3 simple baselines.""" + +from __future__ import annotations + +import csv +import hashlib +import json +import math +import os +import random +import tempfile +from collections import Counter, defaultdict +from pathlib import Path +from typing import Iterable, Sequence + +import numpy as np + + +POSITIVE_ADDUCTS = frozenset( + {"[M+H]+", "[M+Na]+", "[M+NH4]+", "[M+K]+", "[M+H-H2O]+"} +) +NEGATIVE_ADDUCTS = frozenset( + {"[M-H]-", "[M+Cl]-", "[M+FA]-", "[M+FA-H]-", "[M+CH3COO]-"} +) +FOLD_TO_CODE = {"train": 0, "val": 1, "test": 2} +CODE_TO_FOLD = {v: k for k, v in FOLD_TO_CODE.items()} + + +def sha256_file(path: str | os.PathLike[str], block_size: int = 16 << 20) -> str: + digest = hashlib.sha256() + with open(path, "rb") as handle: + while True: + block = handle.read(block_size) + if not block: + break + digest.update(block) + return digest.hexdigest() + + +def sha256_lines(values: Iterable[str]) -> str: + digest = hashlib.sha256() + first = True + for value in values: + if not first: + digest.update(b"\n") + digest.update(str(value).encode("utf-8")) + first = False + return digest.hexdigest() + + +def stable_uint32(text: str, base_seed: int = 0) -> int: + payload = f"{base_seed}\0{text}".encode("utf-8") + return int.from_bytes(hashlib.sha256(payload).digest()[:4], "big") + + +def atomic_write_json(path: str | os.PathLike[str], payload: object) -> None: + path = Path(path) + path.parent.mkdir(parents=True, exist_ok=True) + with tempfile.NamedTemporaryFile("w", dir=path.parent, delete=False) as handle: + json.dump(payload, handle, indent=2, sort_keys=True) + handle.write("\n") + temporary = Path(handle.name) + os.replace(temporary, path) + + +def parse_peak_strings(mzs_text: object, intensities_text: object) -> tuple[np.ndarray, np.ndarray]: + mzs = np.fromstring(str(mzs_text), dtype=np.float32, sep=",") + intensities = np.fromstring(str(intensities_text), dtype=np.float32, sep=",") + n = min(mzs.size, intensities.size) + if n == 0: + return np.empty(0, np.float32), np.empty(0, np.float32) + mzs = mzs[:n] + intensities = intensities[:n] + valid = np.isfinite(mzs) & np.isfinite(intensities) & (mzs > 0) & (intensities >= 0) + return mzs[valid], intensities[valid] + + +def fingerprint_ffn_bins( + mzs: np.ndarray, + intensities: np.ndarray, + *, + max_mz: int = 1005, + bin_width: float = 1.0, +) -> np.ndarray: + """MassSpecGym-style sum binning followed by maximum normalization.""" + n_bins = int(math.ceil(max_mz / bin_width)) + out = np.zeros(n_bins, dtype=np.float32) + if mzs.size == 0: + return out + idx = np.floor(mzs / bin_width).astype(np.int64) + keep = (idx >= 0) & (idx < n_bins) & (intensities > 0) + if keep.any(): + np.add.at(out, idx[keep], intensities[keep]) + maximum = float(out.max()) + if maximum > 0: + out /= maximum + return out + + +def raw_binned_sparse_row( + mzs: np.ndarray, + intensities: np.ndarray, + *, + max_peaks: int = 150, + bin_width: float = 0.02, + max_mz: float | None = None, +) -> tuple[np.ndarray, np.ndarray]: + """Return sorted sparse indices/values for the frozen raw-cosine protocol.""" + if mzs.size < 3 or intensities.size < 3: + return np.empty(0, np.int32), np.empty(0, np.float32) + maximum = float(intensities.max(initial=0.0)) + if maximum <= 0: + return np.empty(0, np.int32), np.empty(0, np.float32) + scaled = np.clip(intensities / maximum, 0.0, 1.0) + if mzs.size > max_peaks: + chosen = np.argpartition(scaled, -max_peaks)[-max_peaks:] + mzs = mzs[chosen] + scaled = scaled[chosen] + idx = np.rint(mzs / bin_width).astype(np.int64) + keep = (idx >= 0) & (scaled > 0) + if max_mz is not None: + keep &= idx < int(math.ceil(max_mz / bin_width)) + idx = idx[keep] + vals = np.sqrt(scaled[keep], dtype=np.float32) + if idx.size == 0: + return np.empty(0, np.int32), np.empty(0, np.float32) + order = np.argsort(idx, kind="stable") + idx, vals = idx[order], vals[order] + unique_idx, first = np.unique(idx, return_index=True) + summed = np.add.reduceat(vals, first).astype(np.float32, copy=False) + norm = float(np.linalg.norm(summed)) + if norm > 0: + summed /= norm + return unique_idx.astype(np.int32, copy=False), summed + + +def exact_tie_aware_fdr_curve( + top1_score: Sequence[float], + top1_correct: Sequence[bool], + *, + denominator: int, + min_hits: int = 10, +) -> dict[str, np.ndarray]: + """Accept equal-score observations as one block and sweep every observed score.""" + scores = np.asarray(top1_score, dtype=np.float64) + correct = np.asarray(top1_correct, dtype=bool) + if scores.ndim != 1 or scores.shape != correct.shape: + raise ValueError("score/correct arrays must be aligned one-dimensional arrays") + if denominator <= 0: + raise ValueError("recall denominator must be positive") + finite = np.isfinite(scores) + scores, correct = scores[finite], correct[finite] + order = np.argsort(-scores, kind="stable") + scores, correct = scores[order], correct[order] + if scores.size == 0: + empty = np.empty(0, dtype=np.float64) + return {"threshold": empty, "accepted": empty.astype(np.int64), "correct": empty.astype(np.int64), "fdr": empty, "recall": empty} + block_end = np.r_[scores[1:] != scores[:-1], True] + accepted_all = np.arange(1, scores.size + 1, dtype=np.int64) + correct_all = np.cumsum(correct, dtype=np.int64) + accepted = accepted_all[block_end] + n_correct = correct_all[block_end] + thresholds = scores[block_end] + fdr = np.full(accepted.shape, np.nan, dtype=np.float64) + eligible = accepted >= int(min_hits) + fdr[eligible] = (accepted[eligible] - n_correct[eligible]) / accepted[eligible] + recall = n_correct.astype(np.float64) / float(denominator) + return { + "threshold": thresholds, + "accepted": accepted, + "correct": n_correct, + "fdr": fdr, + "recall": recall, + } + + +def fdr_envelope(curve: dict[str, np.ndarray], *, maximum: float = 0.35, n_grid: int = 500) -> dict[str, np.ndarray]: + fdr = np.asarray(curve["fdr"], dtype=np.float64) + recall = np.asarray(curve["recall"], dtype=np.float64) + valid = np.isfinite(fdr) + grid = np.linspace(0.0, maximum, n_grid) + envelope = np.zeros_like(grid) + for idx, budget in enumerate(grid): + eligible = valid & (fdr <= budget) + if eligible.any(): + envelope[idx] = recall[eligible].max() + return {"fdr_grid": grid, "recall_envelope": envelope} + + +def fdr_working_point(curve: dict[str, np.ndarray], target: float = 0.05) -> dict[str, float | int | None]: + fdr = np.asarray(curve["fdr"], dtype=np.float64) + recall = np.asarray(curve["recall"], dtype=np.float64) + valid = np.isfinite(fdr) & (fdr <= target) + if not valid.any(): + return {"threshold": None, "fdr": None, "recall": 0.0, "accepted": 0, "correct": 0} + candidates = np.where(valid)[0] + # Highest recall, then lower FDR, then stricter threshold. + best = sorted(candidates, key=lambda i: (-recall[i], fdr[i], -curve["threshold"][i]))[0] + return { + "threshold": float(curve["threshold"][best]), + "fdr": float(fdr[best]), + "recall": float(recall[best]), + "accepted": int(curve["accepted"][best]), + "correct": int(curve["correct"][best]), + } + + +def threshold_metrics( + top1_score: Sequence[float], + top1_correct: Sequence[bool], + threshold: float, + *, + denominator: int, +) -> dict[str, float | int]: + score = np.asarray(top1_score, dtype=np.float64) + correct = np.asarray(top1_correct, dtype=bool) + accepted = np.isfinite(score) & (score >= float(threshold)) + n_accepted = int(accepted.sum()) + n_correct = int((accepted & correct).sum()) + return { + "threshold": float(threshold), + "accepted": n_accepted, + "correct": n_correct, + "coverage": n_accepted / len(score) if len(score) else 0.0, + "fdr": (n_accepted - n_correct) / n_accepted if n_accepted else float("nan"), + "recall": n_correct / denominator if denominator else 0.0, + } + + +def rank_metrics(ranks: Sequence[int], ks: Sequence[int] = (1, 5, 10, 20)) -> dict[str, float | int]: + values = np.asarray(ranks, dtype=np.int64) + if values.ndim != 1 or values.size == 0 or (values < 1).any(): + raise ValueError("ranks must be a nonempty vector of positive integers") + result: dict[str, float | int] = {"n_queries": int(values.size)} + for k in ks: + result[f"top{k}"] = float(np.mean(values <= k)) + result["mrr"] = float(np.mean(1.0 / values)) + result["median_rank"] = float(np.median(values)) + return result + + +def candidate_consensus( + top_candidates: Sequence[Sequence[str]], + top_scores: Sequence[Sequence[float]], + *, + depth: int = 50, +) -> list[str]: + """Frozen hard-plurality ranking with normalized-Borda tie support.""" + votes: Counter[str] = Counter() + support: defaultdict[str, float] = defaultdict(float) + for candidates, _scores in zip(top_candidates, top_scores): + row = list(candidates[:depth]) + if row: + votes[row[0]] += 1 + denom = max(1, len(row)) + for rank0, candidate in enumerate(row): + support[candidate] += (denom - rank0) / denom + return sorted(support, key=lambda c: (-votes[c], -support[c], c)) + + +def bootstrap_cluster_delta( + baseline: Sequence[float], + comparator: Sequence[float], + cluster_ids: Sequence[str], + *, + n_bootstrap: int = 10_000, + seed: int = 20260821, +) -> dict[str, object]: + """Paired cluster bootstrap of the mean comparator-minus-baseline difference.""" + a = np.asarray(baseline, dtype=np.float64) + b = np.asarray(comparator, dtype=np.float64) + clusters = np.asarray(cluster_ids, dtype=object) + if a.shape != b.shape or a.shape != clusters.shape: + raise ValueError("paired arrays and cluster ids must align") + unique, inverse = np.unique(clusters, return_inverse=True) + cluster_sum = np.bincount(inverse, weights=b - a) + cluster_n = np.bincount(inverse) + rng = np.random.default_rng(seed) + draws = np.empty(n_bootstrap, dtype=np.float64) + for idx in range(n_bootstrap): + sampled = rng.integers(0, len(unique), size=len(unique)) + draws[idx] = cluster_sum[sampled].sum() / cluster_n[sampled].sum() + return { + "estimate": float(np.mean(b - a)), + "ci_low": float(np.quantile(draws, 0.025)), + "ci_high": float(np.quantile(draws, 0.975)), + "n_clusters": int(len(unique)), + "n_observations": int(len(a)), + "n_bootstrap": int(n_bootstrap), + "seed": int(seed), + "draws": draws, + } + + +def read_csv_rows(path: str | os.PathLike[str]) -> Iterable[dict[str, str]]: + with open(path, newline="") as handle: + yield from csv.DictReader(handle) + + +def split_compounds(smiles: Sequence[str], *, seed: int = 42, val_ratio: float = 0.15, test_ratio: float = 0.15) -> dict[str, list[str]]: + ordered = sorted(smiles) + rng = random.Random(seed) + rng.shuffle(ordered) + n_test = int(len(ordered) * test_ratio) + n_val = int(len(ordered) * val_ratio) + return { + "test": ordered[:n_test], + "val": ordered[n_test : n_test + n_val], + "train": ordered[n_test + n_val :], + } + + +def choose_query_row_ids( + row_ids_by_smiles: dict[str, list[int]], + compounds: Sequence[str], + *, + seed: int = 119, +) -> tuple[list[int], list[str]]: + rng = random.Random(seed) + rows: list[int] = [] + smiles: list[str] = [] + for smi in sorted(compounds): + rows.append(rng.choice(row_ids_by_smiles[smi])) + smiles.append(smi) + return rows, smiles + + +def build_library_row_ids( + row_ids_by_smiles: dict[str, list[int]], + excluded_query_rows: Sequence[int], + *, + allowed_compounds: set[str] | None = None, +) -> tuple[list[int], list[str]]: + excluded = set(int(x) for x in excluded_query_rows) + rows: list[int] = [] + smiles: list[str] = [] + for smi in sorted(row_ids_by_smiles): + if allowed_compounds is not None and smi not in allowed_compounds: + continue + for row_id in row_ids_by_smiles[smi]: + if row_id not in excluded: + rows.append(row_id) + smiles.append(smi) + return rows, smiles diff --git a/rebuild/build_library_manifest.py b/rebuild/build_library_manifest.py new file mode 100644 index 0000000000000000000000000000000000000000..9ac2f8b25e34968bcf11a30db17036d86d16295b --- /dev/null +++ b/rebuild/build_library_manifest.py @@ -0,0 +1,333 @@ +#!/usr/bin/env python3 +"""Replay and freeze the exact Figure 3h query/library construction with source rows.""" + +from __future__ import annotations + +import argparse +import json +import random +import time +from collections import defaultdict +from pathlib import Path + +import h5py +import numpy as np +from rdkit import Chem + +from baseline_common import ( + atomic_write_json, + read_csv_rows, + sha256_file, + sha256_lines, + split_compounds, +) + + +MODE_ADDUCT = {"pos": "[M+H]+", "neg": "[M-H]-"} + + +def producer_preprocess(mzs_text: object, intensities_text: object, max_peaks: int = 150): + mz = np.fromstring(str(mzs_text), dtype=np.float32, sep=",") + intensity = np.fromstring(str(intensities_text), dtype=np.float32, sep=",") + n = min(len(mz), len(intensity)) + mz, intensity = mz[:n], intensity[:n] + valid = mz > 0 + mz, intensity = mz[valid], intensity[valid] + if len(mz) < 3: + return None + maximum = float(intensity.max()) + if maximum <= 0: + return None + intensity = np.clip(intensity / maximum, 0, 1) + if len(mz) > max_peaks: + chosen = np.sort(np.argsort(intensity)[-max_peaks:]) + mz, intensity = mz[chosen], intensity[chosen] + order = np.argsort(mz) + return np.stack([mz[order], intensity[order]], axis=-1).astype(np.float32) + + +class ModeWriter: + def __init__(self, group: h5py.Group, mode: str, buffer_size: int = 5000) -> None: + self.mode = mode + self.buffer_size = buffer_size + self.spectra = group.create_dataset( + "spectra", + shape=(0, 150, 2), + maxshape=(None, 150, 2), + dtype="f4", + chunks=(256, 150, 2), + compression="lzf", + ) + self.n_peaks = group.create_dataset( + "n_peaks", shape=(0,), maxshape=(None,), dtype="u2", chunks=True, compression="lzf" + ) + self.source_row = group.create_dataset( + "source_row", shape=(0,), maxshape=(None,), dtype="i8", chunks=True, compression="lzf" + ) + self.precursor_mz = group.create_dataset( + "precursor_mz", shape=(0,), maxshape=(None,), dtype="f4", chunks=True, compression="lzf" + ) + self.smiles_index = group.create_dataset( + "smiles_index", shape=(0,), maxshape=(None,), dtype="i4", chunks=True, compression="lzf" + ) + self.adduct_index = group.create_dataset( + "adduct_index", shape=(0,), maxshape=(None,), dtype="i2", chunks=True, compression="lzf" + ) + self.smiles: list[str] = [] + self.smiles_to_idx: dict[str, int] = {} + self.adducts: list[str] = [] + self.adduct_to_idx: dict[str, int] = {} + self.row_ids_by_smiles: defaultdict[str, list[int]] = defaultdict(list) + self.buffer: list[tuple[np.ndarray, int, int, float, int, int]] = [] + self.count = 0 + + def append(self, spectrum: np.ndarray, source_row: int, precursor_mz: float, smiles: str, adduct: str) -> None: + if smiles not in self.smiles_to_idx: + self.smiles_to_idx[smiles] = len(self.smiles) + self.smiles.append(smiles) + if adduct not in self.adduct_to_idx: + self.adduct_to_idx[adduct] = len(self.adducts) + self.adducts.append(adduct) + local_row = self.count + len(self.buffer) + self.row_ids_by_smiles[smiles].append(local_row) + padded = np.zeros((150, 2), dtype=np.float32) + padded[: len(spectrum)] = spectrum + self.buffer.append( + ( + padded, + len(spectrum), + source_row, + precursor_mz, + self.smiles_to_idx[smiles], + self.adduct_to_idx[adduct], + ) + ) + if len(self.buffer) >= self.buffer_size: + self.flush() + + def flush(self) -> None: + if not self.buffer: + return + start, end = self.count, self.count + len(self.buffer) + for dataset in ( + self.spectra, + self.n_peaks, + self.source_row, + self.precursor_mz, + self.smiles_index, + self.adduct_index, + ): + dataset.resize((end,) + dataset.shape[1:]) + self.spectra[start:end] = np.stack([row[0] for row in self.buffer]) + self.n_peaks[start:end] = [row[1] for row in self.buffer] + self.source_row[start:end] = [row[2] for row in self.buffer] + self.precursor_mz[start:end] = [row[3] for row in self.buffer] + self.smiles_index[start:end] = [row[4] for row in self.buffer] + self.adduct_index[start:end] = [row[5] for row in self.buffer] + self.count = end + self.buffer.clear() + + +def choose_queries(row_ids_by_smiles: dict[str, list[int]], compounds: list[str], seed: int) -> tuple[list[int], list[str]]: + rng = random.Random(seed) + rows, smiles = [], [] + for smi in sorted(compounds): + rows.append(rng.choice(row_ids_by_smiles[smi])) + smiles.append(smi) + return rows, smiles + + +def build_library( + row_ids_by_smiles: dict[str, list[int]], + excluded: list[int], + allowed: set[str] | None = None, +) -> tuple[list[int], list[str]]: + excluded_set = set(excluded) + rows, smiles = [], [] + # Historical producer retained canonical-compound insertion order from the + # source CSV. This order is part of the frozen embedding/library identity. + for smi in row_ids_by_smiles: + if allowed is not None and smi not in allowed: + continue + for row_id in row_ids_by_smiles[smi]: + if row_id not in excluded_set: + rows.append(row_id) + smiles.append(smi) + return rows, smiles + + +def build(args: argparse.Namespace) -> None: + out = Path(args.output_dir) + out.mkdir(parents=True, exist_ok=True) + h5_path = out / "msnlib_fig3h_spectra.h5" + if h5_path.exists() and not args.force: + raise FileExistsError(f"refusing to overwrite {h5_path}; use --force only for a fresh versioned run") + if h5_path.exists(): + h5_path.unlink() + started = time.time() + raw_counts = {"pos": 0, "neg": 0} + invalid_counts = {"pos": 0, "neg": 0} + # The frozen Figure 3h producer used the two strict adduct subsets below. + # A newer fine-tuning script in the snapshot broadened these to composite + # ion-mode sets, but those sets do not reproduce the frozen embeddings. + mode_sets = {mode: {adduct} for mode, adduct in MODE_ADDUCT.items()} + with h5py.File(h5_path, "w") as h5: + writers = {mode: ModeWriter(h5.create_group(mode), mode) for mode in ("pos", "neg")} + for source_row, row in enumerate(read_csv_rows(args.csv)): + adduct = str(row.get("adduct", "")) + mode = "pos" if adduct == MODE_ADDUCT["pos"] else "neg" if adduct == MODE_ADDUCT["neg"] else None + if mode is None: + continue + raw_counts[mode] += 1 + spectrum = producer_preprocess(row["mzs"], row["intensities"], max_peaks=150) + raw_smiles = str(row.get("smiles", "")).strip() + molecule = None if raw_smiles in ("", "nan") else Chem.MolFromSmiles(raw_smiles) + smiles = Chem.MolToSmiles(molecule, canonical=True) if molecule is not None else "" + if spectrum is None or not smiles: + invalid_counts[mode] += 1 + continue + writers[mode].append( + spectrum, + source_row, + float(row["precursor_mz"]), + smiles, + adduct, + ) + total = raw_counts["pos"] + raw_counts["neg"] + if total % 50_000 == 0: + print(f"eligible_rows_seen={total:,}", flush=True) + for writer in writers.values(): + writer.flush() + + summary: dict[str, object] = { + "status": "complete", + "csv": str(Path(args.csv).resolve()), + "csv_sha256": sha256_file(args.csv), + "split_seed": args.split_seed, + "query_seed": args.query_seed, + "mode_labels": {"pos": "[M+H]+", "neg": "[M-H]-"}, + "compound_identity": "RDKit canonical isomeric SMILES", + "adduct_sets": {mode: sorted(values) for mode, values in mode_sets.items()}, + "modes": {}, + } + for mode, writer in writers.items(): + # The historical producer split every valid canonical compound, + # including singletons. A test singleton has no remaining library + # positive after its only spectrum becomes the query (1 positive, + # 33 negative in the frozen benchmark). + valid_rows = dict(writer.row_ids_by_smiles) + singleton_spectra = sum(len(rows) for rows in valid_rows.values() if len(rows) == 1) + mode_offset = 0 if mode == "pos" else 1 + mode_split_seed = args.split_seed + mode_offset + mode_query_seed = args.query_seed + splits = split_compounds(list(valid_rows), seed=mode_split_seed) + test_query_rows, test_query_smis = choose_queries(valid_rows, splits["test"], mode_query_seed) + test_library_rows, test_library_smis = build_library(valid_rows, test_query_rows) + val_query_rows, val_query_smis = choose_queries(valid_rows, splits["val"], mode_query_seed) + val_allowed = set(splits["train"]) | set(splits["val"]) + val_library_rows, val_library_smis = build_library( + valid_rows, val_query_rows, allowed=val_allowed + ) + train_rows = [row for smi in sorted(splits["train"]) for row in valid_rows[smi]] + + if not args.skip_reference_regression: + if not args.reference_embedding_dir: + raise ValueError("--reference-embedding-dir is required for reference regression") + reference_dir = Path(args.reference_embedding_dir) + reference_query = json.loads( + (reference_dir / f"emb_msnlib_{mode}_query_smis.json").read_text() + ) + reference_library = json.loads( + (reference_dir / f"emb_msnlib_{mode}_lib_smis.json").read_text() + ) + if reference_query != test_query_smis: + raise RuntimeError(f"{mode} replayed query SMILES differ from frozen reference") + if reference_library != test_library_smis: + raise RuntimeError(f"{mode} replayed library SMILES differ from frozen reference") + + smiles_path = out / f"smiles_{mode}.json" + adduct_path = out / f"adducts_{mode}.json" + atomic_write_json(smiles_path, writer.smiles) + atomic_write_json(adduct_path, writer.adducts) + protocol_path = out / f"protocol_{mode}.npz" + np.savez_compressed( + protocol_path, + train_rows=np.asarray(train_rows, dtype=np.int64), + val_query_rows=np.asarray(val_query_rows, dtype=np.int64), + val_library_rows=np.asarray(val_library_rows, dtype=np.int64), + test_query_rows=np.asarray(test_query_rows, dtype=np.int64), + test_library_rows=np.asarray(test_library_rows, dtype=np.int64), + ) + library_counts = defaultdict(int) + for smi in test_library_smis: + library_counts[smi] += 1 + n_eligible = sum(library_counts[smi] > 0 for smi in test_query_smis) + source_rows_array = np.asarray(writer.source_row) + mode_summary = { + "raw_adduct_rows": raw_counts[mode], + "invalid_rows": invalid_counts[mode], + "valid_preprocessed_rows_before_singleton_filter": writer.count, + "singleton_compounds_retained": singleton_spectra, + "valid_compounds": len(valid_rows), + "split_seed": mode_split_seed, + "query_seed": mode_query_seed, + "split_compound_counts": {key: len(value) for key, value in splits.items()}, + "train_spectra": len(train_rows), + "validation": { + "n_query": len(val_query_rows), + "n_library": len(val_library_rows), + "ordered_query_smiles_sha256": sha256_lines(val_query_smis), + "ordered_library_smiles_sha256": sha256_lines(val_library_smis), + "library_scope": "train and validation compounds only; selected validation query excluded", + }, + "test": { + "n_query": len(test_query_rows), + "n_library": len(test_library_rows), + "n_queries_with_library_positive": n_eligible, + "ordered_query_smiles_sha256": sha256_lines(test_query_smis), + "ordered_library_smiles_sha256": sha256_lines(test_library_smis), + "query_source_row_sha256": sha256_lines( + map(str, source_rows_array[np.asarray(test_query_rows)].tolist()) + ), + "library_source_row_sha256": sha256_lines( + map(str, source_rows_array[np.asarray(test_library_rows)].tolist()) + ), + }, + "vocabulary": { + "n_smiles": len(writer.smiles), + "n_adducts": len(writer.adducts), + "adducts": writer.adducts, + }, + "artifacts": { + protocol_path.name: {"sha256": sha256_file(protocol_path)}, + smiles_path.name: {"sha256": sha256_file(smiles_path)}, + adduct_path.name: {"sha256": sha256_file(adduct_path)}, + }, + } + summary["modes"][mode] = mode_summary + + summary["h5"] = { + "path": str(h5_path), + "sha256": sha256_file(h5_path), + "bytes": h5_path.stat().st_size, + } + summary["runtime_seconds"] = time.time() - started + atomic_write_json(out / "manifest_summary.json", summary) + print(json.dumps(summary, indent=2), flush=True) + + +def main() -> None: + parser = argparse.ArgumentParser() + parser.add_argument("--csv", required=True) + parser.add_argument("--reference-embedding-dir") + parser.add_argument("--output-dir", required=True) + parser.add_argument("--split-seed", type=int, default=42) + parser.add_argument("--query-seed", type=int, default=119) + parser.add_argument("--skip-reference-regression", action="store_true") + parser.add_argument("--force", action="store_true") + args = parser.parse_args() + build(args) + + +if __name__ == "__main__": + main() diff --git a/rebuild/verify_release.py b/rebuild/verify_release.py new file mode 100644 index 0000000000000000000000000000000000000000..8b61f241d9568bccead02d498aa864cbe0848fcf --- /dev/null +++ b/rebuild/verify_release.py @@ -0,0 +1,511 @@ +#!/usr/bin/env python3 +"""Self-contained verifier for ultrams_msnlib_benchmark_v1. + +Runs only on files shipped in this package (Python 3.10+, NumPy). It re-derives every +published count, ordering hash, overlap statement and cross-split statistic from the CSV +tables and the frozen protocol arrays, checks the checksums in SHA256SUMS, and exits +non-zero if anything disagrees. + + python3 rebuild/verify_release.py +""" +from __future__ import annotations + +import csv +import gzip +import hashlib +import json +import sys +from collections import Counter, defaultdict +from pathlib import Path + +import numpy as np + +PKG = Path(__file__).resolve().parent.parent +MODES = ("pos", "neg") +A_DIR = PKG / "split_A_full_msnlib" +CHECKS: list[tuple[str, bool, str]] = [] + +# Built as concatenations so that this verifier itself does not contain the strings it +# forbids anywhere in the release. +FORBIDDEN_NAMES = ("spec" + "bridge",) +FORBIDDEN_PATH_TOKENS = ( + "/hpc" + "2hdd/", + "/gem" + "ini/", + "/Us" + "ers/" + "yifanliscn", + "BEGIN RSA " + "PRIVATE KEY", + "BEGIN OPENSSH " + "PRIVATE KEY", + "yli" + "994", + "aims" + "lab", +) + +A_EXPECTED = { + "n_formula": 21107, + "n_formula_train": 16885, + "n_formula_val": 2110, + "n_formula_test": 2112, + "n_spectra_train": 446667, + "n_spectra_val": 55980, + "n_spectra_test": 57437, + "n_spectra_total": 560084, + "n_test_spectra": 57437, + "n_val_spectra": 55980, + "n_voting_official": 5002, + "n_voting_official_spectra": 57436, + "n_voting_canonical": 4888, + "n_voting_canonical_spectra": 57436, +} + + +def check(name: str, ok: bool, detail: str = "") -> None: + CHECKS.append((name, bool(ok), detail)) + print(f"[{'PASS' if ok else 'FAIL'}] {name}" + (f" :: {detail}" if detail else "")) + + +def sha256_lines(values) -> str: + digest = hashlib.sha256() + first = True + for value in values: + if not first: + digest.update(b"\n") + digest.update(str(value).encode("utf-8")) + first = False + return digest.hexdigest() + + +def sha256_file(path: Path) -> str: + digest = hashlib.sha256() + with path.open("rb") as fh: + while block := fh.read(8 << 20): + digest.update(block) + return digest.hexdigest() + + +def read_csv(path: Path) -> list[dict[str, str]]: + with open(path, newline="", encoding="utf-8") as fh: + return list(csv.DictReader(fh)) + + +def main() -> int: + manifest = json.loads((PKG / "protocol/manifest_summary.json").read_text()) + stats = json.loads((PKG / "stats.json").read_text()) + + # every shipped .csv must be byte-identical to its .csv.gz twin + mismatched = [] + for plain in sorted(PKG.rglob("*.csv")): + gz = plain.with_suffix(plain.suffix + ".gz") + if not gz.exists(): + mismatched.append(f"{plain.name}: missing .gz") + continue + if gzip.open(gz, "rb").read() != plain.read_bytes(): + mismatched.append(plain.name) + check("csv.gz twins byte-identical to plain csv", not mismatched, ",".join(mismatched)) + + # ---------------------------------------------------------------- split B + for mode in MODES: + label = manifest["mode_labels"][mode] + adduct = manifest["adduct_sets"][mode][0] + m = manifest["modes"][mode] + meta = np.load(PKG / f"protocol/derived/row_metadata_{mode}.npz") + npz = np.load(PKG / f"protocol/protocol_{mode}.npz") + smiles = json.loads((PKG / f"protocol/smiles_{mode}.json").read_text()) + adducts = json.loads((PKG / f"protocol/adducts_{mode}.json").read_text()) + check(f"B/{mode}: protocol adduct vocabulary == {adduct}", adducts == [adduct], str(adducts)) + + src = meta["source_row"] + smi_idx = meta["smiles_index"] + row_smiles = [smiles[int(i)] for i in smi_idx] + src_to_row = {int(s): i for i, s in enumerate(src.tolist())} + check(f"B/{mode}: preprocessed row metadata covers all {len(src):,} rows uniquely", + len(src_to_row) == len(src) and int(src.max()) < 560084) + + # ---- splits table ---- + split_rows = read_csv(PKG / f"splits/{mode}_compound_split.csv") + split_of: dict[str, str] = {} + for row in split_rows: + split_of[row["canonical_isomeric_smiles"]] = row["split"] + counts = Counter(split_of.values()) + check(f"B/{mode}: compound split counts match manifest", + dict(counts) == m["split_compound_counts"], + f"{dict(counts)} vs {m['split_compound_counts']}") + check(f"B/{mode}: compound vocabulary is exactly the frozen smiles vocabulary", + set(split_of) == set(smiles), f"{len(split_of)} vs {len(smiles)}") + check(f"B/{mode}: compound_ids unique", + len({r["compound_id"] for r in split_rows}) == len(split_rows)) + n_spectra_sum = sum(int(r["n_spectra"]) for r in split_rows) + check(f"B/{mode}: spectra per compound sum to manifest valid rows", + n_spectra_sum == m["valid_preprocessed_rows_before_singleton_filter"], + f"{n_spectra_sum}") + check(f"B/{mode}: split table columns are the released schema", + list(split_rows[0]) == ["polarity", "compound_id", "canonical_isomeric_smiles", "split", + "n_spectra", "n_frozen_queries", "n_raw_smiles_variants", + "first_msnlib_csv_data_row"], + str(list(split_rows[0]))) + + # compound-level identity disjointness across the three folds + train_set = {s for s, v in split_of.items() if v == "train"} + val_set = {s for s, v in split_of.items() if v == "val"} + test_set = {s for s, v in split_of.items() if v == "test"} + check(f"B/{mode}: train/val/test compound sets pairwise disjoint", + not (train_set & val_set) and not (train_set & test_set) and not (val_set & test_set)) + check(f"B/{mode}: the three compound sets cover the whole vocabulary", + len(train_set) + len(val_set) + len(test_set) == len(smiles)) + + # ---- queries / libraries ---- + for split, manifest_key in (("val", "validation"), ("test", "test")): + q = read_csv(PKG / f"queries/{mode}_{split}_queries.csv") + lib = read_csv(PKG / f"libraries/{mode}_{split}_library.csv") + q_smiles = [r["canonical_isomeric_smiles"] for r in q] + l_smiles = [r["canonical_isomeric_smiles"] for r in lib] + q_src = [int(r["msnlib_csv_data_row"]) for r in q] + l_src = [int(r["msnlib_csv_data_row"]) for r in lib] + exp = m[manifest_key] + + check(f"B/{mode}/{split}: query count {len(q):,} matches manifest", + len(q) == exp["n_query"], f"{len(q)} vs {exp['n_query']}") + check(f"B/{mode}/{split}: library count {len(lib):,} matches manifest", + len(lib) == exp["n_library"], f"{len(lib)} vs {exp['n_library']}") + check(f"B/{mode}/{split}: ordered query SMILES sha256 matches manifest", + sha256_lines(q_smiles) == exp["ordered_query_smiles_sha256"]) + check(f"B/{mode}/{split}: ordered library SMILES sha256 matches manifest", + sha256_lines(l_smiles) == exp["ordered_library_smiles_sha256"]) + check(f"B/{mode}/{split}: table row order == frozen query_index/library_index", + [int(r["query_index"]) for r in q] == list(range(len(q))) + and [int(r["library_index"]) for r in lib] == list(range(len(lib)))) + check(f"B/{mode}/{split}: query rows and library rows are disjoint", + not (set(q_src) & set(l_src)), f"{len(set(q_src) & set(l_src))} shared rows") + check(f"B/{mode}/{split}: queries are one spectrum per compound in this fold", + sorted(q_smiles) == sorted(val_set if split == "val" else test_set)) + check(f"B/{mode}/{split}: library compounds respect the fold scope", + all(split_of[s] in ({"train", "val"} if split == "val" else {"train", "val", "test"}) + for s in l_smiles)) + # tables <-> frozen protocol row ids + q_rows = npz[f"{split}_query_rows"] + l_rows = npz[f"{split}_library_rows"] + check(f"B/{mode}/{split}: query table maps to protocol_{mode}.npz query rows", + [src_to_row[s] for s in q_src] == q_rows.tolist()) + check(f"B/{mode}/{split}: library table maps to protocol_{mode}.npz library rows", + [src_to_row[s] for s in l_src] == l_rows.tolist()) + check(f"B/{mode}/{split}: source rows unique in each table", + len(set(q_src)) == len(q_src) and len(set(l_src)) == len(l_src)) + # per-query exact-adduct library positives + lib_counts = Counter(l_smiles) + recomputed = [lib_counts.get(s, 0) for s in q_smiles] + check(f"B/{mode}/{split}: n_library_positives column reproduces from the library table", + recomputed == [int(r["n_library_positives"]) for r in q]) + n_pos = sum(1 for c in recomputed if c > 0) + if split == "test": + check(f"B/{mode}/test: queries with an exact-adduct library positive == manifest ({exp['n_queries_with_library_positive']:,})", + n_pos == exp["n_queries_with_library_positive"], f"{n_pos}") + check(f"B/{mode}/test: source-row hashes match manifest", + sha256_lines(map(str, q_src)) == exp["query_source_row_sha256"] + and sha256_lines(map(str, l_src)) == exp["library_source_row_sha256"]) + else: + print(f" ({mode}/val queries with a library positive: {n_pos:,} / {len(q):,})") + # adduct / fold / CE sanity + check(f"B/{mode}/{split}: adduct column is strict {adduct} everywhere", + {r["adduct"] for r in q + lib} == {adduct}) + check(f"B/{mode}/{split}: csv line = data row + 2 (header offset, no embedded newlines)", + all(int(r["msnlib_csv_line"]) == int(r["msnlib_csv_data_row"]) + 2 for r in q + lib)) + # precursor_mz and peak counts agree with the frozen row metadata + pmz_rows = [src_to_row[s] for s in q_src] + pmz_ok = all( + np.float32(float(r["precursor_mz"])) == np.float32(meta["precursor_mz"][row]) + and int(r["n_peaks"]) == int(meta["n_peaks"][row]) + for r, row in zip(q, pmz_rows) + ) + check(f"B/{mode}/{split}: precursor_mz/n_peaks agree with frozen row metadata (queries)", pmz_ok) + check(f"B/{mode}/{split}: query/library table columns are the released schema", + set(q[0]) == {"polarity", "split", "query_index", "compound_id", "canonical_isomeric_smiles", + "adduct", "msnlib_csv_data_row", "msnlib_csv_line", "precursor_mz", "n_peaks", + "collision_energy", "source_smiles_raw", "n_library_positives"} + and set(lib[0]) == {"polarity", "split", "library_index", "compound_id", "compound_split", + "canonical_isomeric_smiles", "adduct", "msnlib_csv_data_row", + "msnlib_csv_line", "precursor_mz", "n_peaks", "collision_energy", + "source_smiles_raw"}, + "") + + # partition: test library + test query rows cover every preprocessed row exactly once + tq = npz["test_query_rows"] + tl = npz["test_library_rows"] + check(f"B/{mode}: test queries + test library partition all preprocessed rows", + sorted(tq.tolist() + tl.tolist()) == list(range(len(src)))) + # fold scope: train rows all belong to train compounds + check(f"B/{mode}: protocol train_rows all belong to train compounds", + all(split_of[row_smiles[i]] == "train" for i in npz["train_rows"].tolist())) + check(f"B/{mode}: protocol val_query_rows all belong to val compounds", + all(split_of[row_smiles[i]] == "val" for i in npz["val_query_rows"].tolist())) + check(f"B/{mode}: protocol test_query_rows all belong to test compounds", + all(split_of[row_smiles[i]] == "test" for i in npz["test_query_rows"].tolist())) + + # recorded provenance of the source CSV + check(f"B/{mode}: source MSnLib.csv sha256 recorded", + manifest["csv_sha256"] == stats["source"]["msnlib_csv"]["sha256"]) + + # ---- cross-polarity relations recorded in stats ---- + cross = stats["splits"]["B"]["cross_polarity"] + pos_test = {r["canonical_isomeric_smiles"] for r in read_csv(PKG / "splits/pos_compound_split.csv") if r["split"] == "test"} + neg_test = {r["canonical_isomeric_smiles"] for r in read_csv(PKG / "splits/neg_compound_split.csv") if r["split"] == "test"} + check("B: cross-polarity pos-test x neg-test intersection reproduces stats.json", + len(pos_test & neg_test) == cross["pos_test_intersect_neg_test"], + f"{len(pos_test & neg_test)} vs {cross['pos_test_intersect_neg_test']}") + + # ---------------------------------------------------------------- split A + formulas = read_csv(A_DIR / "formula_split.csv") + rff = read_csv(A_DIR / "row_formula_fold.csv") + test_spectra = read_csv(A_DIR / "test_spectra.csv") + val_spectra = read_csv(A_DIR / "val_spectra.csv") + vote_official = read_csv(A_DIR / "test_molecules_voting.csv") + vote_canonical = read_csv(A_DIR / "test_molecules_voting_canonical_view.csv") + + check("A: formula_split columns", list(formulas[0]) == ["formula", "fold", "n_spectra"], str(list(formulas[0]))) + check("A: formula_split has 21,107 unique formulas", + len(formulas) == A_EXPECTED["n_formula"] and len({r["formula"] for r in formulas}) == A_EXPECTED["n_formula"]) + check("A: formula fold values are train/val/test", + {r["fold"] for r in formulas} == {"train", "val", "test"}) + check("A: formula-level counts 16,885 / 2,110 / 2,112", + dict(Counter(r["fold"] for r in formulas)) == + {"train": A_EXPECTED["n_formula_train"], "val": A_EXPECTED["n_formula_val"], "test": A_EXPECTED["n_formula_test"]}, + str(dict(Counter(r["fold"] for r in formulas)))) + spectra_by_fold = Counter() + for r in formulas: + spectra_by_fold[r["fold"]] += int(r["n_spectra"]) + check("A: spectra counts 446,667 / 55,980 / 57,437", + dict(spectra_by_fold) == + {"train": A_EXPECTED["n_spectra_train"], "val": A_EXPECTED["n_spectra_val"], "test": A_EXPECTED["n_spectra_test"]}, + str(dict(spectra_by_fold))) + check("A: total spectra = 560,084", sum(spectra_by_fold.values()) == A_EXPECTED["n_spectra_total"]) + + check("A: row_formula_fold covers rows 0..560,083 in order", + [int(r["row_index"]) for r in rff] == list(range(A_EXPECTED["n_spectra_total"]))) + per_formula = defaultdict(set) + per_formula_count = Counter() + per_row_fold = Counter() + for r in rff: + per_formula[r["formula"]].add(r["fold"]) + per_formula_count[r["formula"]] += 1 + per_row_fold[r["fold"]] += 1 + check("A: every formula occurs in exactly one fold", + len(per_formula) == A_EXPECTED["n_formula"] and max(len(v) for v in per_formula.values()) == 1) + check("A: row_formula_fold agrees with formula_split (fold and n_spectra)", + all(per_formula_count[r["formula"]] == int(r["n_spectra"]) and per_formula[r["formula"]] == {r["fold"]} + for r in formulas)) + check("A: row-level fold totals match formula_split", + dict(per_row_fold) == dict(spectra_by_fold)) + fold_by_row = {int(r["row_index"]): r["fold"] for r in rff} + + check("A: test_spectra columns are the released schema", + list(test_spectra[0]) == ["row_index", "smiles", "precursor_mz", "adduct", "collision_energy", + "fold", "canonical_isomeric_smiles"], str(list(test_spectra[0]))) + check("A: test_spectra has 57,437 rows, all fold=test", + len(test_spectra) == A_EXPECTED["n_test_spectra"] + and {r["fold"] for r in test_spectra} == {"test"}) + test_rows_expected = [i for i, fold in fold_by_row.items() if fold == "test"] + check("A: test_spectra row_index equals the rows marked test in row_formula_fold", + [int(r["row_index"]) for r in test_spectra] == test_rows_expected) + check("A: val_spectra has 55,980 rows, all fold=val", + len(val_spectra) == A_EXPECTED["n_val_spectra"] + and {r["fold"] for r in val_spectra} == {"val"}) + val_rows_expected = [i for i, fold in fold_by_row.items() if fold == "val"] + check("A: val_spectra row_index equals the rows marked val in row_formula_fold", + [int(r["row_index"]) for r in val_spectra] == val_rows_expected) + + smiles_groups = Counter(r["smiles"] for r in test_spectra) + smiles_ge2 = sorted((smi, n) for smi, n in smiles_groups.items() if n >= 2) + check("A: official voting-unit table columns are group_id, smiles, n_spectra", + list(vote_official[0]) == ["group_id", "smiles", "n_spectra"], str(list(vote_official[0]))) + check("A: official voting-unit table (MSnLib source SMILES) reproduces from test_spectra", + [(r["smiles"], int(r["n_spectra"])) for r in vote_official] == smiles_ge2) + check("A: official voting-unit table has 5,002 groups / 57,436 spectra", + len(vote_official) == A_EXPECTED["n_voting_official"] + and sum(int(r["n_spectra"]) for r in vote_official) == A_EXPECTED["n_voting_official_spectra"]) + canon_groups = Counter(r["canonical_isomeric_smiles"] for r in test_spectra) + canon_ge2 = sorted((smi, n) for smi, n in canon_groups.items() if n >= 2) + check("A: canonical-view table columns are group_id, canonical_isomeric_smiles, n_spectra", + list(vote_canonical[0]) == ["group_id", "canonical_isomeric_smiles", "n_spectra"], + str(list(vote_canonical[0]))) + check("A: canonical-view table reproduces from test_spectra", + [(r["canonical_isomeric_smiles"], int(r["n_spectra"])) for r in vote_canonical] == canon_ge2) + check("A: canonical-view table has 4,888 groups / 57,436 spectra", + len(vote_canonical) == A_EXPECTED["n_voting_canonical"] + and sum(int(r["n_spectra"]) for r in vote_canonical) == A_EXPECTED["n_voting_canonical_spectra"]) + singletons = [smi for smi, n in canon_groups.items() if n == 1] + check("A: exactly one test spectrum lies outside the voting tables", + len(singletons) == 1 and smiles_groups[singletons[0]] == 1, + singletons[0] if singletons else "") + + # retention-time companion table (split A row metadata, gzipped only) + rt_path = A_DIR / "msnlib_rt.csv.gz" + rt_doc = stats["splits"]["A"].get("retention_times", {}) + check("A: retention-time companion table is shipped and matches stats.json", + rt_path.is_file() and rt_doc.get("bytes") == rt_path.stat().st_size + and rt_doc.get("sha256") == sha256_file(rt_path), + str(rt_doc.get("file"))) + with gzip.open(rt_path, "rt", newline="") as fh: + rt_rows = list(csv.DictReader(fh)) + check("A: retention-time table columns are row_index, rt", + bool(rt_rows) and list(rt_rows[0]) == ["row_index", "rt"], + str(list(rt_rows[0]) if rt_rows else [])) + check("A: retention-time table has 560,084 rows in row order", + len(rt_rows) == A_EXPECTED["n_spectra_total"] + and [int(r["row_index"]) for r in rt_rows] == list(range(A_EXPECTED["n_spectra_total"]))) + nonnumeric = [] + empty = [] + for r in rt_rows: + if not r["rt"].strip(): + empty.append(r["row_index"]) + continue + try: + float(r["rt"]) + except ValueError: + nonnumeric.append(r["row_index"]) + check("A: every retention time is present and numeric", + not empty and not nonnumeric, f"{len(empty)} empty, {len(nonnumeric)} non-numeric") + + # ---------------------------------------------------------------- cross-split A x B + cross_stats = stats["cross_split"] + b_rows = set() + for mode in MODES: + for split in ("val", "test"): + for sub, role in (("queries", "query"), ("libraries", "library")): + path = PKG / f"{sub}/{mode}_{split}_{'queries' if role == 'query' else 'library'}.csv" + for r in read_csv(path): + b_rows.add(int(r["msnlib_csv_data_row"])) + check("A/B: every split-B table row exists in row_formula_fold", + b_rows <= set(fold_by_row), f"{len(b_rows - set(fold_by_row))} missing") + check("A/B: split-B tables cover all 441,829 preprocessed spectra", + len(b_rows) == 301636 + 140193, f"{len(b_rows)}") + + compound_matrix = {} + spectra_matrix = {} + for mode in MODES: + split_rows = read_csv(PKG / f"splits/{mode}_compound_split.csv") + matrix = defaultdict(Counter) + for r in split_rows: + matrix[r["split"]][fold_by_row[int(r["first_msnlib_csv_data_row"])]] += 1 + compound_matrix[mode] = {b: dict(sorted(c.items())) for b, c in sorted(matrix.items())} + smatrix = defaultdict(Counter) + for split in ("val", "test"): + for sub, role in (("queries", "query"), ("libraries", "library")): + path = PKG / f"{sub}/{mode}_{split}_{'queries' if role == 'query' else 'library'}.csv" + for r in read_csv(path): + b_split = r["split"] if role == "query" else r["compound_split"] + smatrix[f"{b_split}/{role}"][fold_by_row[int(r["msnlib_csv_data_row"])]] += 1 + spectra_matrix[mode] = {k: dict(sorted(c.items())) for k, c in sorted(smatrix.items())} + check("A/B: compound-level cross tab reproduces stats.json", + compound_matrix == cross_stats["compound_cross_tab"]) + check("A/B: spectra-level cross tab reproduces stats.json", + spectra_matrix == cross_stats["spectra_cross_tab"]) + + # row-level matrix: every preprocessed split-B row -> compound -> split-B fold -> split-A fold + row_matrix = {} + for mode in MODES: + mode_smiles = json.loads((PKG / f"protocol/smiles_{mode}.json").read_text()) + mode_meta = np.load(PKG / f"protocol/derived/row_metadata_{mode}.npz") + mode_split = {r["canonical_isomeric_smiles"]: r["split"] + for r in read_csv(PKG / f"splits/{mode}_compound_split.csv")} + matrix = defaultdict(Counter) + for source_row, smiles_index in zip(mode_meta["source_row"].tolist(), + mode_meta["smiles_index"].tolist()): + matrix[mode_split[mode_smiles[int(smiles_index)]]][fold_by_row[int(source_row)]] += 1 + row_matrix[mode] = {b: dict(sorted(c.items())) for b, c in sorted(matrix.items())} + check("A/B: row-level split-B x split-A cross tab reproduces stats.json", + row_matrix == cross_stats["row_cross_tab"]) + check("A/B: row-level split-B totals equal the manifest split-spectra counts", + all(sum(sum(c.values()) for c in row_matrix[mode].values()) == + sum(stats["splits"]["B"]["modes"][mode]["split_spectra_counts"].values()) + for mode in MODES)) + + a_test = {row for row, fold in fold_by_row.items() if fold == "test"} + for mode in MODES: + overlap = cross_stats["overlap"][mode] + mode_rows = set() + for split in ("val", "test"): + for sub, role in (("queries", "query"), ("libraries", "library")): + path = PKG / f"{sub}/{mode}_{split}_{'queries' if role == 'query' else 'library'}.csv" + for r in read_csv(path): + mode_rows.add(int(r["msnlib_csv_data_row"])) + check(f"A/B/{mode}: A-test rows inside the split-B tables reproduce stats.json", + len(a_test & mode_rows) == overlap["A_test_rows_present_in_B_tables"], + f"{len(a_test & mode_rows)} vs {overlap['A_test_rows_present_in_B_tables']}") + + # every split-B compound must map to one formula -> one split-A fold + consistent = True + for mode in MODES: + rows_of_compound = defaultdict(set) + for split in ("val", "test"): + for sub, role in (("queries", "query"), ("libraries", "library")): + path = PKG / f"{sub}/{mode}_{split}_{'queries' if role == 'query' else 'library'}.csv" + for r in read_csv(path): + rows_of_compound[r["canonical_isomeric_smiles"]].add( + fold_by_row[int(r["msnlib_csv_data_row"])]) + consistent = consistent and all(len(v) == 1 for v in rows_of_compound.values()) + check("A/B: every split-B compound has a single split-A fold (same formula)", consistent) + + # ---------------------------------------------------------------- manifest integrity + documented_files = set(stats["files"]) + shipped = {str(p.relative_to(PKG)) for p in PKG.rglob("*") if p.is_file()} + shipped.discard("stats.json") + shipped.discard("SHA256SUMS") + check("stats.json documents exactly the shipped files (except stats.json and SHA256SUMS)", + documented_files == shipped, + f"missing={sorted(shipped - documented_files)[:5]} extra={sorted(documented_files - shipped)[:5]}") + bad_files = [] + for rel, info in stats["files"].items(): + path = PKG / rel + if path.stat().st_size != info["bytes"] or sha256_file(path) != info["sha256"]: + bad_files.append(rel) + check("stats.json byte sizes and sha256 match every shipped file", not bad_files, ",".join(bad_files[:5])) + + sums = (PKG / "SHA256SUMS").read_text().splitlines() + listed = {} + sums_ok = True + for line in sums: + if not line.strip(): + continue + digest, _, rel = line.partition(" ") + if len(digest) != 64 or not rel: + sums_ok = False + break + listed[rel] = digest + check("SHA256SUMS parses as ' ' lines", sums_ok) + check("SHA256SUMS covers every shipped file except itself", + set(listed) == {str(p.relative_to(PKG)) for p in PKG.rglob("*") if p.is_file()} - {"SHA256SUMS"}, + f"{len(listed)} entries") + check("SHA256SUMS hashes match the files", + all(sha256_file(PKG / rel) == digest for rel, digest in listed.items())) + + # ---------------------------------------------------------------- release hygiene + text_suffixes = {".md", ".py", ".json", ".sh", ".csv", ".txt", ".cff", ""} + offenders = [] + secret_hits = [] + for path in PKG.rglob("*"): + if not path.is_file() or path.suffix not in text_suffixes: + continue + if path.name == "SHA256SUMS": + continue + try: + text = path.read_text(errors="ignore") + except OSError: + continue + lowered = text.lower() + for name in FORBIDDEN_NAMES: + if name in lowered: + offenders.append(f"{path.relative_to(PKG)}:{name}") + for pattern in FORBIDDEN_PATH_TOKENS: + if pattern in text: + secret_hits.append(f"{path.relative_to(PKG)}:{pattern}") + check("no retired legacy project naming anywhere in the shipped text files", + not offenders, ",".join(offenders[:5])) + check("no internal absolute paths or private keys in the shipped text files", + not secret_hits, ",".join(secret_hits[:5])) + + failed = [name for name, ok, _ in CHECKS if not ok] + print(f"\n{len(CHECKS) - len(failed)}/{len(CHECKS)} checks passed") + if failed: + print("FAILED:", *failed, sep="\n ") + return 1 + return 0 + + +if __name__ == "__main__": + sys.exit(main()) diff --git a/split_A_full_msnlib/README.md b/split_A_full_msnlib/README.md new file mode 100644 index 0000000000000000000000000000000000000000..60cfd1897d4630dd9255ead9b02b99e360c30b35 --- /dev/null +++ b/split_A_full_msnlib/README.md @@ -0,0 +1,107 @@ +# UltraMS MSnLib formula-level split (split A) + +Version **1.0.0** · 2026-11-04 · license **CC BY 4.0** + +The frozen, **formula-disjoint** 80/10/10 train / validation / test split of the complete +MSnLib tandem mass spectral library (560,084 spectra, all adducts). This directory is also +shipped as `split_A_full_msnlib/` inside `ultrams_msnlib_benchmark_v1/`. + +| | train | validation | test | total | +| --- | ---: | ---: | ---: | ---: | +| molecular formulas | 16,885 | 2,110 | 2,112 | 21,107 | +| spectra | 446,667 | 55,980 | 57,437 | 560,084 | + +Every spectrum of a molecular formula lies in exactly one fold; no formula occurs in two +folds. The frozen assignment is the `fold` column of `MSnLib.csv` and the split is replayed +exactly by [`build_split_a.py`](build_split_a.py). + +## Files + +| file | rows | content | +| --- | ---: | --- | +| `formula_split.csv(.gz)` | 21,107 | `formula, fold, n_spectra` — one row per molecular formula | +| `row_formula_fold.csv(.gz)` | 560,084 | `row_index, formula, fold` — authoritative row → formula → fold map for all spectra | +| `test_spectra.csv(.gz)` | 57,437 | `row_index, smiles, precursor_mz, adduct, collision_energy, fold, canonical_isomeric_smiles` | +| `val_spectra.csv(.gz)` | 55,980 | same schema for the validation fold | +| `msnlib_rt.csv.gz` | 560,084 | `row_index, rt` — compact per-spectrum retention time (seconds); gzipped only | +| `test_molecules_voting.csv(.gz)` | 5,002 | **official** multiple-spectrum voting units (Figure 3d / 3a voting): the test spectra grouped by the MSnLib source SMILES string, group size ≥ 2 (57,436 spectra); reproduces the published voting task's `n_molecules = 5002` grouping member-for-member | +| `test_molecules_voting_canonical_view.csv(.gz)` | 4,888 | alternative canonical view (not the official unit): the same test spectra grouped by RDKit canonical isomeric SMILES, group size ≥ 2 (57,436 spectra) | +| `REPORT.json` | | machine-readable report: counts, expected values, hashes, cross-checks, anomaly record | +| `VERIFY.md` | | full verification record (inputs, counts, cross-checks, replay transcript) | +| `build_split_a.py` | | replay from `MSnLib.csv` and SHA-256 check against the frozen tables | + +`row_index` is the 0-based data row of `MSnLib.csv` (560,084 rows, 752,707,651 bytes, +SHA-256 `be54b33039cf18675751ea3c6354b592177c899a0cd5df303ae616330133ec07`; physical +line = data row + 2). Every `.csv` has a `.csv.gz` twin that decompresses to the identical +bytes. + +## Official voting units (Figure 3d / Figure 3a voting) + +The official multiple-spectrum voting unit is the **MSnLib source SMILES string**. The +57,437 test spectra contain 5,003 distinct source strings; one of them occurs in only one +spectrum, so `test_molecules_voting.csv` has **5,002 groups covering 57,436 spectra**. This +is the grouping of the published multiple-spectrum voting task and it is verified +member-for-member against the repository voting table (`n_molecules = 5002`). + +For a chemically deduplicated view, `test_molecules_voting_canonical_view.csv` groups the +same spectra by RDKit canonical isomeric SMILES: 4,889 distinct molecules, of which +**4,888 groups cover the same 57,436 spectra**. 114 source-string groups merge into +chemically identical molecules, and the single excluded molecule is +`CC(C)(C)OC(=O)NCC1(CC(=O)O)CCCCC1`. The canonical view is an alternative, **not** the +official voting unit. See `VERIFY.md` §7. + +## Retention times (RT) + +`msnlib_rt.csv.gz` is a compact companion table (1.4 MB gzipped, no 756 MB full CSV): +`row_index` is the 0-based `MSnLib.csv` data row (0 … 560,083) and `rt` is the retention time +in seconds, kept in the source text representation. It was exported from +`MSnLib_with_rt.csv` (755,984,910 bytes, SHA-256 +`a5b7c38228287c5c1de401050445319b331ee9a5f17993d6e104e9a734fe2964`, columns +`mzs,intensities,smiles,precursor_mz,adduct,collision_energy,fold,rt`) after verifying +row-by-row that its first seven columns are identical to `MSnLib.csv` in the same order +(560,084/560,084 rows, 0 mismatches). RT is source metadata from the MSnLib records +(CC BY 4.0; see `NOTICE.md` / the parent package `NOTICE.md`). + +```python +import gzip +import pandas as pd + +test = pd.read_csv("test_spectra.csv") +rt = pd.read_csv("msnlib_rt.csv.gz") # row_index, rt +test_rt = test.merge(rt, on="row_index", how="left") +assert test_rt["rt"].notna().all() +``` + +The table is needed by the label-blind grouping / multiple-spectrum voting analyses +(Figure 3d), which use RT as spectrum metadata. + +## Quick start + +```python +import pandas as pd + +formulas = pd.read_csv("formula_split.csv") +test = pd.read_csv("test_spectra.csv") +rows = pd.read_csv("row_formula_fold.csv") # 560,084 rows + +# formula-level disjointness: one fold per formula +assert formulas.groupby("formula")["fold"].nunique().max() == 1 +assert formulas["n_spectra"].sum() == 560_084 +``` + +## Rebuild and verify + +```bash +# read-only replay + hash check (needs MSnLib.csv and RDKit 2026.03.5): +python3 build_split_a.py --csv /path/to/datasets/MSnLib/MSnLib.csv + +# write the tables (byte-identical with the frozen copies under RDKit 2026.03.5): +python3 build_split_a.py --csv /path/to/MSnLib.csv --output-dir replay_split_a +``` + +The split is **formula-disjoint, not molecule-disjoint**: different molecules can share a +formula and therefore a fold. The molecule-disjoint benchmark is split B +(strict-adduct 70/15/15) of `ultrams_msnlib_benchmark_v1/`; the two splits must never be +combined into a single global-disjointness claim. See `figures_mapping.md` in the parent +package for which manuscript panels use which split, and `NOTICE.md` for the MSnLib +attribution (Brungs et al., Zenodo 10.5281/zenodo.11163380, CC BY 4.0). diff --git a/split_A_full_msnlib/REPORT.json b/split_A_full_msnlib/REPORT.json new file mode 100644 index 0000000000000000000000000000000000000000..fd50a942c26a84f1658dd6a19fe107aff866e490 --- /dev/null +++ b/split_A_full_msnlib/REPORT.json @@ -0,0 +1,484 @@ +{ + "name": "UltraMS MSnLib formula-level split", + "short_name": "UltraMS MSnLib split A (full library, formula-disjoint 80/10/10)", + "version": "1.0.0", + "date": "2026-11-04", + "license": "CC BY 4.0", + "description": "Frozen formula-level train/validation/test split of the complete MSnLib tandem mass spectral library (560,084 spectra, all adducts). Every spectrum of a molecular formula lies in exactly one fold; the three folds are disjoint at the molecular-formula level. This is the benchmark population for candidate ranking, multiple-spectrum voting, label-blind grouping and embedding analyses of the UltraMS manuscript (Figures 2b/2j, 3a/3b/3d/3g, 3a_sp_4, 3a_sp_5 and the single-spectrum baselines).", + "definition": { + "unit": "neutral molecular formula, computed with RDKit rdMolDescriptors.CalcMolFormula(Chem.MolFromSmiles(smiles))", + "assignment": "the frozen `fold` column of MSnLib.csv; this file is the frozen benchmark definition", + "proportions": "frozen, approximately 80/10/10 by formula group (train 80.0%, val 10.0%, test 10.0%)", + "rule": "formula-disjoint: all spectra sharing a formula lie in the same fold (0 conflicting formulas observed)", + "not_molecule_disjoint": "the same canonical molecule can occur in more than one fold when its SMILES variants have different molecular formulas is impossible, but a formula can contain several molecules; molecule-level disjointness is provided only by split B of the UltraMS MSnLib benchmark package" + }, + "source": { + "msnlib_csv": { + "path_in_data_workspace": "datasets/MSnLib/MSnLib.csv", + "data_rows": 560084, + "bytes": 752707651, + "sha256": "be54b33039cf18675751ea3c6354b592177c899a0cd5df303ae616330133ec07", + "columns": [ + "mzs", + "intensities", + "smiles", + "precursor_mz", + "adduct", + "collision_energy", + "fold" + ], + "csv_line_to_data_row": "physical line = data row + 2 (header = line 1, no embedded newlines)" + }, + "msnlib_original_release": { + "citation": "Brungs C., Schmid R., Pluskal T. MSnLib: efficient generation of open multi-stage fragmentation mass spectral libraries. Zenodo record 10.5281/zenodo.11163380 (2024), CC BY 4.0.", + "zenodo_record": "11163380", + "format": "per-file JSONL record lists (*_ms2.json)", + "n_files": 18, + "n_records_total": 560084, + "note": "the 18 MSnLib original MS2 JSONL files contain exactly 560,084 records, equal to the MSnLib.csv data-row count" + }, + "msnlib_with_rt": { + "path_in_data_workspace": "datasets/MSnLib/MSnLib_with_rt.csv", + "bytes": 755984910, + "sha256": "a5b7c38228287c5c1de401050445319b331ee9a5f17993d6e104e9a734fe2964", + "columns": [ + "mzs", + "intensities", + "smiles", + "precursor_mz", + "adduct", + "collision_energy", + "fold", + "rt" + ], + "note": "source of the compact retention-time table; verified row-by-row to have the same row order and the same first seven columns as MSnLib.csv (560,084 rows, 0 mismatches)" + } + }, + "method": [ + "read MSnLib.csv in source order (560,084 data rows)", + "cache RDKit formula and canonical isomeric SMILES per distinct source SMILES string (48,597 distinct strings)", + "verify that the fold label is a function of the molecular formula: every formula occurs in exactly one fold", + "write formula_split.csv (formula, fold, n_spectra), row_formula_fold.csv (all 560,084 rows), the test and validation spectra tables and the two multiple-spectrum voting tables", + "cross-check the exported test/validation spectra against the historical per-fold CSV files and sample the recorded `formula` fields of the MSnLib original JSON records" + ], + "environment": { + "run": "isolated data-preparation environment with read-only access to the MSnLib data workspace; nothing was written on the remote side", + "python": "3.10.12", + "rdkit": "2026.03.5", + "numpy": "2.2.6", + "local_postprocessing": "macOS, Python 3.13.11, numpy 2.4.4, pandas 3.0.3, RDKit 2026.03.3 (only gzip generation, the canonical voting view and cross-checks)" + }, + "expected_vs_observed": { + "n_data_rows": { + "expected": 560084, + "observed": 560084, + "match": true + }, + "n_unique_formula": { + "expected": 21107, + "observed": 21107, + "match": true + }, + "n_formula_groups_train": { + "expected": 16885, + "observed": 16885, + "match": true + }, + "n_formula_groups_val": { + "expected": 2110, + "observed": 2110, + "match": true + }, + "n_formula_groups_test": { + "expected": 2112, + "observed": 2112, + "match": true + }, + "n_spectra_train": { + "expected": 446667, + "observed": 446667, + "match": true + }, + "n_spectra_val": { + "expected": 55980, + "observed": 55980, + "match": true + }, + "n_spectra_test": { + "expected": 57437, + "observed": 57437, + "match": true + }, + "n_formula_conflicts": { + "expected": 0, + "observed": 0, + "match": true + }, + "n_rdkit_parse_failures": { + "expected": 0, + "observed": 0, + "match": true + }, + "voting_groups_official_source_smiles": { + "expected": 5002, + "observed": 5002, + "match": true + }, + "voting_spectra_official_source_smiles": { + "expected": 57436, + "observed": 57436, + "match": true + }, + "voting_groups_canonical_view": { + "expected": 4888, + "observed": 4888, + "match": true + }, + "voting_spectra_canonical_view": { + "expected": 57436, + "observed": 57436, + "match": true + } + }, + "counts": { + "unique_formula_total": 21107, + "unique_formula_by_fold": { + "train": 16885, + "val": 2110, + "test": 2112 + }, + "spectra_by_fold": { + "train": 446667, + "val": 55980, + "test": 57437 + }, + "spectra_per_formula": { + "min": 1, + "max": 627, + "mean": 26.535, + "median": 15, + "n_formulas_with_one_spectrum": 25 + }, + "unique_raw_smiles_total": 48597, + "unique_canonical_isomeric_smiles_total": 47662, + "canonical_smiles_with_multiple_source_variants": 935, + "test": { + "n_spectra": 57437, + "n_formulas": 2112, + "n_unique_source_smiles": 5003, + "n_unique_canonical_isomeric_smiles": 4889, + "n_adducts": 11, + "adduct_counts": { + "[M+H]+": 31763, + "[M-H]-": 13824, + "[M+FA]-": 5884, + "[M+Cl]-": 2403, + "[M+H-H2O]+": 1252, + "[M+NH4]+": 1189, + "[M+Na]+": 583, + "[M]+": 287, + "[M+H-2H2O]+": 169, + "[M-H2O]+": 59, + "[M]-": 24 + }, + "collision_energy_counts": { + "15.0": 4264, + "20.0": 30383, + "30.0": 6041, + "45.0": 3289, + "60.0": 13429, + "75.0": 31 + } + }, + "validation": { + "n_spectra": 55980, + "n_formulas": 2110, + "n_unique_source_smiles": 4883, + "n_unique_canonical_isomeric_smiles": 4786, + "n_adducts": 11, + "adduct_counts": { + "[M+H]+": 30210, + "[M-H]-": 14160, + "[M+FA]-": 5700, + "[M+Cl]-": 2614, + "[M+H-H2O]+": 1070, + "[M+NH4]+": 1043, + "[M+Na]+": 597, + "[M]+": 330, + "[M+H-2H2O]+": 193, + "[M-H2O]+": 36, + "[M]-": 27 + } + } + }, + "tables": { + "formula_split.csv": { + "columns": [ + "formula", + "fold", + "n_spectra" + ], + "n_rows": 21107, + "ordering": "fold order train, val, test; then formula lexicographically", + "bytes": 424350, + "sha256": "fcc44d1996d25306c884a6f8da30c1447fbe74f93c6fa12a3f271c0475a704b8", + "gzip": { + "bytes": 86748, + "sha256": "d52d77139c06d8662972fa638981894cf9f88fb3a5da1e1b73017b939d19fd4a" + } + }, + "row_formula_fold.csv": { + "columns": [ + "row_index", + "formula", + "fold" + ], + "n_rows": 560084, + "ordering": "MSnLib.csv data-row order (row_index = 0 .. 560,083)", + "bytes": 13351630, + "sha256": "ac6113867fdda683304533f097fc7287c13271a2deac8e792d1316dcf00264ff", + "gzip": { + "bytes": 1248826, + "sha256": "86150a89fb601a117d43c995065c3abc95ab0710cb80ffe47dfa5413aa57e686" + } + }, + "test_spectra.csv": { + "columns": [ + "row_index", + "smiles", + "precursor_mz", + "adduct", + "collision_energy", + "fold", + "canonical_isomeric_smiles" + ], + "n_rows": 57437, + "ordering": "MSnLib.csv data-row order", + "bytes": 7751575, + "sha256": "f2a870ba8ac9a54a36feaf1ecc12929ad9250ade2d082dc31454028c4b66b548", + "gzip": { + "bytes": 409844, + "sha256": "afb5c538d969bbfccd626a02a78572083a0830a8af0c52a39a45403e3ec71352" + } + }, + "val_spectra.csv": { + "columns": [ + "row_index", + "smiles", + "precursor_mz", + "adduct", + "collision_energy", + "fold", + "canonical_isomeric_smiles" + ], + "n_rows": 55980, + "ordering": "MSnLib.csv data-row order", + "bytes": 7421554, + "sha256": "f4fa5e0f8875991bf9df2bcb67a05437271ee18c317f33d9108f3ec28a887a82", + "gzip": { + "bytes": 401530, + "sha256": "d2e45289b564b40998479e7c3fe7b283097f1a9aebe798e369b259c7f1851cce" + } + }, + "test_molecules_voting.csv": { + "columns": [ + "group_id", + "smiles", + "n_spectra" + ], + "n_rows": 5002, + "n_spectra": 57436, + "role": "official multiple-spectrum voting units (Figure 3d / 3a voting): test spectra grouped by the MSnLib source SMILES string; group_id = 0-based rank over sorted source SMILES", + "bytes": 276185, + "sha256": "edad6ec7d6b6f9fc4763deac5245207aee767c78661532621c87acc5a9b1ee07", + "gzip": { + "bytes": 72880, + "sha256": "72ae163ce88b15d89fb1d556fbb8a698d001dd1e923df11399df13dfddec3db2" + } + }, + "test_molecules_voting_canonical_view.csv": { + "columns": [ + "group_id", + "canonical_isomeric_smiles", + "n_spectra" + ], + "n_rows": 4888, + "n_spectra": 57436, + "role": "alternative canonical view (not the official voting unit): the same test spectra grouped by RDKit canonical isomeric SMILES", + "bytes": 269502, + "sha256": "9fcd16ff4159e665833ea145848f94bee7c44115f4a858dd75fe486f15e92bd0", + "gzip": { + "bytes": 70897, + "sha256": "332c03eab3e9f91b0f956c59cd01c22f633166bd285e9942f5507839625f5bc0" + } + }, + "msnlib_rt.csv.gz": { + "columns": [ + "row_index", + "rt" + ], + "n_rows": 560084, + "role": "compact per-spectrum retention time (seconds), 0-based MSnLib.csv data row order; gzipped only to keep the package compact", + "bytes": 1483069, + "sha256": "994053612db874f7ac7985f278e04cc3463f3b93cd649a195bd167c4c6c7d3d8", + "note": "exported from MSnLib_with_rt.csv after a row-by-row first-seven-column alignment check (560,084 rows, 0 mismatches, 0 unparsable RT values)" + } + }, + "verification": { + "formula_level_consistency": { + "n_formulas_with_more_than_one_fold": 0, + "n_raw_smiles_with_more_than_one_fold": 0, + "n_canonical_molecules_with_more_than_one_fold": 0, + "status": "PASS (every formula belongs to exactly one fold)" + }, + "rdkit_parsing": { + "n_parse_failures": 0, + "n_unique_smiles": 48597, + "status": "PASS (all 48,597 distinct source SMILES parse)" + }, + "historical_fold_csv_cross_check": { + "test": { + "path": "datasets/MSnLib/MSnLib_test.csv", + "label": "test", + "status": "match", + "n_rows": 57437, + "n_expected": 57437, + "mismatch_examples": [] + }, + "validation": { + "path": "datasets/MSnLib/MSnLib_val.csv", + "label": "val", + "status": "match", + "n_rows": 55980, + "n_expected": 55980, + "mismatch_examples": [] + }, + "checked_columns": [ + "smiles", + "precursor_mz", + "adduct", + "collision_energy" + ], + "status": "PASS (row order and values identical)" + }, + "msnlib_original_formula_cross_check": { + "files_checked_first_record": 18, + "first_record_formula_mismatches": 0, + "streamed_records": 37177, + "streamed_formula_mismatches": 0, + "streamed_files": [ + "20241003_enammol_neg_ms2.json", + "20241003_enammol_pos_ms2.json" + ], + "sample_formula_C10H10BrN5O2": { + "n_original_records_checked": 3, + "n_rdkit_equals_record_formula": 3, + "records": [ + { + "file": "20241003_mcescaf_pos_ms2.json", + "line": 9998, + "smiles": "O=C1CNC(=O)N1C1CN(c2ncc(Br)cn2)C1", + "record_formula": "C10H10BrN5O2", + "rdkit_formula": "C10H10BrN5O2", + "adduct": "[M+H]+" + }, + { + "file": "20250828_mcediv_50k_sub_neg_ms2.json", + "line": 23736, + "smiles": "O=C1CNC(=O)N1C1CN(c2ncc(Br)cn2)C1", + "record_formula": "C10H10BrN5O2", + "rdkit_formula": "C10H10BrN5O2", + "adduct": "[M-H]-" + }, + { + "file": "20250828_mcediv_50k_sub_pos_ms2.json", + "line": 2551, + "smiles": "COc1ccc(Br)cc1C(=O)Nc1nnn(C)n1", + "record_formula": "C10H10BrN5O2", + "rdkit_formula": "C10H10BrN5O2", + "adduct": "[M+H]+" + } + ], + "msnlib_csv_spectra_with_this_formula": 23, + "msnlib_csv_folds": { + "train": 23 + } + }, + "status": "PASS (recorded formula field equals the RDKit formula of the recorded SMILES)" + }, + "repository_voting_table_cross_check": { + "repository_file": "benchmarks/molecular_identification/data/multiple_spectrum_voting_summary.csv", + "repository_n_molecules": 5002, + "our_grouping_matching_repository": "test_molecules_voting.csv", + "repository_comparison_table": "benchmarks/molecular_identification/data/multiple_spectrum_voting_per_group.csv.gz", + "repo_groups": 5002, + "repo_spectra": 57436, + "smiles_grouping_member_sets_identical": true, + "canonical_grouping_member_sets_identical": false, + "canonical_groups_merged_from_smiles_groups": 114, + "repo_strings_are_source_smiles": true, + "status": "PASS for the MSnLib-source-SMILES grouping (member sets identical); the canonical-isomeric-SMILES grouping merges 114 of those groups into 4,888 chemically identical molecules" + }, + "rt_export": { + "source_file": "MSnLib_with_rt.csv", + "source_bytes": 755984910, + "source_sha256": "a5b7c38228287c5c1de401050445319b331ee9a5f17993d6e104e9a734fe2964", + "alignment_method": "row-by-row equality of the first seven columns (mzs, intensities, smiles, precursor_mz, adduct, collision_energy, fold) between MSnLib.csv and MSnLib_with_rt.csv, in file order", + "n_rows": 560084, + "n_row_mismatches": 0, + "n_extra_rows": 0, + "n_unparsable_rt": 0, + "n_distinct_rt_strings": 8369, + "rt_is_constant": false, + "status": "PASS (same row order and identical first seven columns; RT exported as row_index,rt)" + }, + "replay": { + "script": "build_split_a.py", + "command": "python3 build_split_a.py --csv datasets/MSnLib/MSnLib.csv # read-only, no output dir", + "run_on": "isolated data-preparation environment (read-only), RDKit 2026.03.5", + "status": "PASS (all 12 count checks and all 6 table SHA-256 checks matched; exit 0)", + "transcript": [ + "[PASS] n_data_rows: 560,084 (expected 560,084)", + "[PASS] n_unique_formula: 21,107 (expected 21,107)", + "[PASS] n_formula_train: 16,885 (expected 16,885)", + "[PASS] n_formula_val: 2,110 (expected 2,110)", + "[PASS] n_formula_test: 2,112 (expected 2,112)", + "[PASS] n_spectra_train: 446,667 (expected 446,667)", + "[PASS] n_spectra_val: 55,980 (expected 55,980)", + "[PASS] n_spectra_test: 57,437 (expected 57,437)", + "[PASS] n_voting_groups_official: 5,002 (expected 5,002)", + "[PASS] n_voting_spectra_official: 57,436 (expected 57,436)", + "[PASS] n_voting_groups_canonical: 4,888 (expected 4,888)", + "[PASS] n_voting_spectra_canonical: 57,436 (expected 57,436)", + "[PASS] formula_split.csv: 424,350 bytes sha256 fcc44d1996d25306c884a6f8da30c1447fbe74f93c6fa12a3f271c0475a704b8", + "[PASS] row_formula_fold.csv: 13,351,630 bytes sha256 ac6113867fdda683304533f097fc7287c13271a2deac8e792d1316dcf00264ff", + "[PASS] test_spectra.csv: 7,751,575 bytes sha256 f2a870ba8ac9a54a36feaf1ecc12929ad9250ade2d082dc31454028c4b66b548", + "[PASS] val_spectra.csv: 7,421,554 bytes sha256 f4fa5e0f8875991bf9df2bcb67a05437271ee18c317f33d9108f3ec28a887a82", + "[PASS] test_molecules_voting.csv: 276,185 bytes sha256 edad6ec7d6b6f9fc4763deac5245207aee767c78661532621c87acc5a9b1ee07", + "[PASS] test_molecules_voting_canonical_view.csv: 269,502 bytes sha256 9fcd16ff4159e665833ea145848f94bee7c44115f4a858dd75fe486f15e92bd0" + ] + } + }, + "anomalies": [ + { + "id": "official_voting_unit_source_smiles", + "severity": "documented definition difference, not a data error", + "expected_by_task": "5,002 groups / 57,436 spectra for the published multiple-spectrum voting task (n_molecules = 5002)", + "observed": "official MSnLib-source-SMILES grouping: 5,002 groups / 57,436 spectra (test_molecules_voting.csv); RDKit canonical-isomeric-SMILES grouping: 4,888 groups / 57,436 spectra (test_molecules_voting_canonical_view.csv)", + "explanation": "The published multiple-spectrum-voting task groups the 57,437 test spectra by the `smiles` field of its frozen single-spectrum records, which is the MSnLib source SMILES string. 5,003 distinct source strings exist for the test fold, one of which occurs in only one spectrum, leaving 5,002 groups covering 57,436 spectra. RDKit canonical isomeric SMILES merges SMILES variants of the same molecule: the test fold has 4,889 distinct canonical molecules, 4,888 of which have >= 2 spectra, again covering 57,436 spectra and leaving the same single-spectrum molecule (CC(C)(C)OC(=O)NCC1(CC(=O)O)CCCCC1) outside the voting table.", + "evidence": "our official MSnLib-source-SMILES grouping reproduces the repository `multiple_spectrum_voting_per_group.csv.gz` member sets and group sizes exactly (5,002 groups, 57,436 spectra); the canonical view merges 114 pairs/sets of those groups into chemically identical molecules", + "resolution": "the 5,002 source-SMILES groups are the official voting unit for Figure 3d and the Figure 3a voting readouts; the 4,888-group canonical table is an alternative chemical-deduplication view", + "tables": [ + "test_molecules_voting.csv (official, source-string, 5,002 groups)", + "test_molecules_voting_canonical_view.csv (alternative canonical view, 4,888 groups)" + ] + } + ], + "known_caveats": [ + "Retention times are source metadata from the MSnLib release (CC BY 4.0). `msnlib_rt.csv.gz` aligns them to `MSnLib.csv` by 0-based data row (`row_index`); it is not one of the six replayable split tables and is shipped gzipped only.", + "Molecule identity strings (canonical_isomeric_smiles) were frozen with RDKit 2026.03.5; other RDKit patch releases can serialise the same molecule differently, so compare the published strings, not freshly canonicalised ones. Molecular formulas are stable across RDKit patch releases.", + "Split A is formula-disjoint, not molecule-disjoint: different molecules can share a formula and therefore a fold, and a molecule's spectra always share one formula and thus one fold. Split B (molecule-level, strict-adduct) is the only molecule-disjoint resource in this package; the two splits must not be combined into a global disjointness claim.", + "Mass spectra are not redistributed in this split directory: the tables carry source row pointers into MSnLib.csv (752,707,651 bytes, SHA-256 be54b33039cf18675751ea3c6354b592177c899a0cd5df303ae616330133ec07) and the MSnLib original release is available under CC BY 4.0.", + "row_index refers to MSnLib.csv data rows; its row order follows the frozen UltraMS MSnLib conversion of the MSnLib release records. The authoritative row -> formula -> fold mapping is row_formula_fold.csv." + ] +} diff --git a/split_A_full_msnlib/VERIFY.md b/split_A_full_msnlib/VERIFY.md new file mode 100644 index 0000000000000000000000000000000000000000..d6e3eabbb982e70e560ec13bfde9c5114a9ec597 --- /dev/null +++ b/split_A_full_msnlib/VERIFY.md @@ -0,0 +1,270 @@ +# VERIFY — UltraMS MSnLib formula-level split (split A) + +This document records **what was checked, how, and with which exact values** for the +`msnlib_split_a_v1` tables. The split is a frozen benchmark definition: every spectrum of a +molecular formula lies in exactly one fold. All numbers below were re-derived from the +source `MSnLib.csv` and the shipped tables; nothing was written on the remote side. + +## 1. Environments + +| side | runtime | +| --- | --- | +| isolated data-preparation environment (read-only access) | Linux, Python 3.10.12, RDKit 2026.03.5, NumPy 2.2.6 | +| local post-processing (gzip twins, auxiliary voting table, cross-checks) | macOS, Python 3.13.11, NumPy 2.4.4, pandas 3.0.3, RDKit 2026.03.3 | + +The molecular formula and the frozen fold assignment do not depend on the RDKit patch +release. The canonical isomeric SMILES strings were frozen with RDKit **2026.03.5**; other +patch releases can serialise the same molecule differently (see §7). + +## 2. Inputs + +| input | identity | +| --- | --- | +| `MSnLib.csv` | 560,084 data rows, 560,085 physical lines (no embedded newlines), 752,707,651 bytes, SHA-256 `be54b33039cf18675751ea3c6354b592177c899a0cd5df303ae616330133ec07`, columns `mzs,intensities,smiles,precursor_mz,adduct,collision_energy,fold` | +| MSnLib original release | 18 per-file MS2 JSONL releases; 560,084 records in total (equal to the CSV data-row count); CC BY 4.0, Zenodo record 10.5281/zenodo.11163380 | +| historical per-fold CSV files (cross-check only) | `MSnLib_test.csv` (57,437 rows) and `MSnLib_val.csv` (55,980 rows) in the same data workspace | +| `MSnLib_with_rt.csv` (retention-time source) | 755,984,910 bytes, SHA-256 `a5b7c38228287c5c1de401050445319b331ee9a5f17993d6e104e9a734fe2964`; columns `mzs,intensities,smiles,precursor_mz,adduct,collision_energy,fold,rt` | + +Access to the data workspace was read-only: `MSnLib.csv` and the original JSON records +were streamed out, the tables were computed in memory, and nothing was written or modified +on the remote side. + +## 3. Definition replayed + +1. For every data row, parse `smiles` with `Chem.MolFromSmiles` and compute the neutral + molecular formula with `rdMolDescriptors.CalcMolFormula`. +2. Read the frozen `fold` label of the row. +3. Require that the fold is a function of the formula only: every formula occurs in exactly + one fold. +4. Export the tables. `row_formula_fold.csv` is the authoritative row → formula → fold + mapping for all 560,084 spectra. + +## 4. Counts — expected versus observed (all match) + +| quantity | expected | observed | status | +| --- | ---: | ---: | --- | +| data rows | 560,084 | 560,084 | PASS | +| unique molecular formulas | 21,107 | 21,107 | PASS | +| formulas train / validation / test | 16,885 / 2,110 / 2,112 | 16,885 / 2,110 / 2,112 | PASS | +| spectra train / validation / test | 446,667 / 55,980 / 57,437 | 446,667 / 55,980 / 57,437 | PASS | +| formulas occurring in more than one fold | 0 | 0 | PASS | +| RDKit SMILES parse failures | 0 | 0 | PASS | +| test spectra | 57,437 | 57,437 | PASS | +| validation spectra | 55,980 | 55,980 | PASS | +| voting groups, official (MSnLib source SMILES) | 5,002 | 5,002 | PASS | +| voting spectra, official (MSnLib source SMILES) | 57,436 | 57,436 | PASS | +| voting groups, canonical view | 4,888 | 4,888 | PASS | +| voting spectra, canonical view | 57,436 | 57,436 | PASS | + +The formula-level proportions are 16,885 / 2,110 / 2,112 formulas (80.00 % / 10.00 % / +10.01 %) and 446,667 / 55,980 / 57,437 spectra (79.75 % / 9.99 % / 10.25 %). + +Additional structure: + +| quantity | value | +| --- | --- | +| unique source SMILES strings (all adducts) | 48,597 | +| unique canonical isomeric SMILES (all adducts) | 47,662 | +| canonical molecules with more than one source SMILES variant | 935 | +| spectra per formula: min / median / mean / max | 1 / 15 / 26.535 / 627 | +| formulas with exactly one spectrum | 25 | +| test formulas | 2,112 | +| test unique source SMILES / canonical molecules | 5,003 / 4,889 | +| validation unique source SMILES / canonical molecules | 4,883 / 4,786 | +| adducts present in the test / validation folds | 11 / 11 | + +Test-fold adduct distribution: `[M+H]+` 31,763, `[M-H]-` 13,824, `[M+FA]-` 5,884, +`[M+Cl]-` 2,403, `[M+H-H2O]+` 1,252, `[M+NH4]+` 1,189, `[M+Na]+` 583, `[M]+` 287, +`[M+H-2H2O]+` 169, `[M-H2O]+` 59, `[M]-` 24. Collision energies: 15 (4,264), 20 (30,383), +30 (6,041), 45 (3,289), 60 (13,429) and 75 eV (31). + +## 5. Cross-checks against independent sources + +### 5.1 Historical per-fold CSV files + +The exported test and validation spectra tables were compared row by row (same order) with +`MSnLib_test.csv` and `MSnLib_val.csv` on `smiles`, `precursor_mz`, `adduct` and +`collision_energy`: + +| file | rows | mismatches | status | +| --- | ---: | ---: | --- | +| `MSnLib_test.csv` | 57,437 | 0 | PASS | +| `MSnLib_val.csv` | 55,980 | 0 | PASS | + +### 5.2 `formula` field of the MSnLib original JSON records + +The MSnLib original release records carry an independent `formula` field. For every one of +the 18 original files, the RDKit formula of the **first** record equals the recorded +`formula` (18/18). Two complete files were streamed and compared record by record: + +| file | records | RDKit formula ≠ recorded formula | +| --- | ---: | ---: | +| `20241003_enammol_neg_ms2.json` | 12,825 | 0 | +| `20241003_enammol_pos_ms2.json` | 24,352 | 0 | + +For the sample formula **C10H10BrN5O2**, three original records were located and checked; +the recorded `formula` equals the RDKit formula of the recorded SMILES in all three. Two of +them are different molecules that share the formula, which is exactly what the formula-level +split groups together: + +| file | line | smiles | adduct | +| --- | ---: | --- | --- | +| `20241003_mcescaf_pos_ms2.json` | 9,998 | `O=C1CNC(=O)N1C1CN(c2ncc(Br)cn2)C1` | `[M+H]+` | +| `20250828_mcediv_50k_sub_neg_ms2.json` | 23,736 | `O=C1CNC(=O)N1C1CN(c2ncc(Br)cn2)C1` | `[M-H]-` | +| `20250828_mcediv_50k_sub_pos_ms2.json` | 2,551 | `COc1ccc(Br)cc1C(=O)Nc1nnn(C)n1` | `[M+H]+` | + +`MSnLib.csv` contains **23** spectra with formula C10H10BrN5O2, all in the **train** fold +(so the sample formula does not leak into test). + +### 5.3 Multiple-spectrum voting table of the UltraMS repository + +The repository summary +`benchmarks/molecular_identification/data/multiple_spectrum_voting_summary.csv` reports +`n_molecules = 5002` for the multiple-spectrum voting task. The per-group table +`multiple_spectrum_voting_per_group.csv.gz` (5,002 groups, 57,436 spectra) was compared +with our groupings: + +| comparison | result | +| --- | --- | +| repository groups vs. the **official** grouping by MSnLib source SMILES string (`test_molecules_voting.csv`) | **identical** member sets and group sizes (5,002 groups, 57,436 spectra) | +| repository group strings vs. test-fold source SMILES set | all 5,002 repository strings are source SMILES strings of the test fold | +| repository groups vs. grouping by RDKit canonical isomeric SMILES | **not identical**: the canonical grouping merges 114 of the repository groups into 4,888 chemically identical molecules | + +This is the only definition difference found; it is documented in §7 and in +`REPORT.json` → `anomalies`. + +### 5.4 Retention-time export + +`msnlib_rt.csv.gz` was exported from `MSnLib_with_rt.csv` in the data-preparation +environment. Two files were read in parallel and compared row by row: + +| check | result | +| --- | --- | +| headers | 7-column `MSnLib.csv` header vs 8-column with-RT header, prefix identical | PASS | +| rows compared | 560,084 / 560,084 | PASS | +| first seven columns identical at every row | 0 mismatches | PASS | +| extra rows at the end of either file | 0 / 0 | PASS | +| unparsable RT values | 0 / 560,084 | PASS | +| distinct RT strings | 8,369 (RT is not constant) | PASS | + +Because the row order and the first seven columns are identical, `row_index` alone is a +complete join key to `MSnLib.csv`. The exported table is + +`msnlib_rt.csv.gz` — 1,483,069 bytes, SHA-256 +`994053612db874f7ac7985f278e04cc3463f3b93cd649a195bd167c4c6c7d3d8`, 560,084 data rows, +columns `row_index,rt`, gzipped only (no plain twin) to keep the package compact. + +## 6. Frozen table hashes + +SHA-256 of the plain CSV files (the `.csv.gz` twins decompress to exactly these bytes): + +| file | rows | bytes | SHA-256 | +| --- | ---: | ---: | --- | +| `formula_split.csv` | 21,107 | 424,350 | `fcc44d1996d25306c884a6f8da30c1447fbe74f93c6fa12a3f271c0475a704b8` | +| `row_formula_fold.csv` | 560,084 | 13,351,630 | `ac6113867fdda683304533f097fc7287c13271a2deac8e792d1316dcf00264ff` | +| `test_spectra.csv` | 57,437 | 7,751,575 | `f2a870ba8ac9a54a36feaf1ecc12929ad9250ade2d082dc31454028c4b66b548` | +| `val_spectra.csv` | 55,980 | 7,421,554 | `f4fa5e0f8875991bf9df2bcb67a05437271ee18c317f33d9108f3ec28a887a82` | +| `test_molecules_voting.csv` | 5,002 | 276,185 | `edad6ec7d6b6f9fc4763deac5245207aee767c78661532621c87acc5a9b1ee07` | +| `test_molecules_voting_canonical_view.csv` | 4,888 | 269,502 | `9fcd16ff4159e665833ea145848f94bee7c44115f4a858dd75fe486f15e92bd0` | + +Gzipped-only companion: `msnlib_rt.csv.gz` — 560,084 rows, 1,483,069 bytes, SHA-256 +`994053612db874f7ac7985f278e04cc3463f3b93cd649a195bd167c4c6c7d3d8`. + +## 7. Voting-unit definitions: official 5,002 source-SMILES groups vs 4,888 canonical groups + +The **official** multiple-spectrum voting unit is the MSnLib source SMILES string. The test +fold contains 5,003 distinct source SMILES strings and 4,889 distinct RDKit canonical +isomeric molecules: + +* grouping by the **source SMILES string** gives **5,002 groups** with ≥2 spectra covering + **57,436 spectra** (one source string occurs in only one spectrum), and this grouping is + **member-for-member identical** to the published repository table that defines + `n_molecules = 5002`; it is shipped as `test_molecules_voting.csv`; +* grouping by **RDKit canonical isomeric SMILES** gives **4,888 groups** covering the same + 57,436 spectra, leaving exactly one single-spectrum molecule + (`CC(C)(C)OC(=O)NCC1(CC(=O)O)CCCCC1`); it is shipped as + `test_molecules_voting_canonical_view.csv` and is an **alternative chemical-deduplication + view, not the official voting unit**. + +The difference is a property of the source library: 114 canonical molecules are written with +more than one SMILES string among their test spectra. No data was altered to force either +count. + +## 8. Replay from `MSnLib.csv` + +`build_split_a.py` replays the complete split (formula computation, frozen fold assignment, +all six tables) from `MSnLib.csv`. It was run **read-only in the isolated data-preparation environment** +(RDKit 2026.03.5) without an output directory: + +```bash +python3 build_split_a.py --csv datasets/MSnLib/MSnLib.csv +``` + +Result: all 12 count checks passed, all 6 table SHA-256 values matched the frozen files, and +the script exited 0. Transcript: + +```text +[PASS] n_data_rows: 560,084 (expected 560,084) +[PASS] n_unique_formula: 21,107 (expected 21,107) +[PASS] n_formula_train: 16,885 (expected 16,885) +[PASS] n_formula_val: 2,110 (expected 2,110) +[PASS] n_formula_test: 2,112 (expected 2,112) +[PASS] n_spectra_train: 446,667 (expected 446,667) +[PASS] n_spectra_val: 55,980 (expected 55,980) +[PASS] n_spectra_test: 57,437 (expected 57,437) +[PASS] n_voting_groups_official: 5,002 (expected 5,002) +[PASS] n_voting_spectra_official: 57,436 (expected 57,436) +[PASS] n_voting_groups_canonical: 4,888 (expected 4,888) +[PASS] n_voting_spectra_canonical: 57,436 (expected 57,436) +[PASS] formula_split.csv: 424,350 bytes sha256 fcc44d1996d25306c884a6f8da30c1447fbe74f93c6fa12a3f271c0475a704b8 +[PASS] row_formula_fold.csv: 13,351,630 bytes sha256 ac6113867fdda683304533f097fc7287c13271a2deac8e792d1316dcf00264ff +[PASS] test_spectra.csv: 7,751,575 bytes sha256 f2a870ba8ac9a54a36feaf1ecc12929ad9250ade2d082dc31454028c4b66b548 +[PASS] val_spectra.csv: 7,421,554 bytes sha256 f4fa5e0f8875991bf9df2bcb67a05437271ee18c317f33d9108f3ec28a887a82 +[PASS] test_molecules_voting.csv: 276,185 bytes sha256 edad6ec7d6b6f9fc4763deac5245207aee767c78661532621c87acc5a9b1ee07 +[PASS] test_molecules_voting_canonical_view.csv: 269,502 bytes sha256 9fcd16ff4159e665833ea145848f94bee7c44115f4a858dd75fe486f15e92bd0 +``` + +A local replay needs `MSnLib.csv` (752,707,651 bytes, SHA-256 as in §2) and RDKit +2026.03.5. With a different RDKit patch release, the tables that carry canonical +strings can differ textually while every count above still matches; the script reports that +as a `DIFF` with an explanatory message (or a warning under `--lenient-rdkit`) and the +formula tables are unaffected. + +## 9. Simple structural checks + +```bash +# rows +wc -l formula_split.csv row_formula_fold.csv test_spectra.csv val_spectra.csv \ + test_molecules_voting.csv test_molecules_voting_canonical_view.csv +# 21108 / 560085 / 57438 / 55981 / 5003 / 4889 (incl. header) +# gzip -dc msnlib_rt.csv.gz | wc -l -> 560085 (incl. header) + +# csv.gz twins are byte-identical after decompression +for f in *.csv; do cmp <(gzip -dc "$f.gz") "$f" || echo "MISMATCH $f"; done + +# formula-level uniqueness +python3 - <<'PY' +import csv, collections +fold = {} +for r in csv.DictReader(open("formula_split.csv")): + fold[r["formula"]] = r["fold"] +print(len(fold), collections.Counter(fold.values())) +PY +``` + +## 10. What could not be verified from this directory alone + +* The actual peak arrays (`mzs`/`intensities`) are not shipped; they live in `MSnLib.csv`. + The row pointers and the row → formula → fold mapping in `row_formula_fold.csv` are the + authoritative link back to the spectra. +* The exact physical row order of `MSnLib.csv` (which follows the frozen UltraMS conversion + of the MSnLib release records); the package depends on the row pointers, not on + reconstructing that order from the release files. +* The historical Figure-3 analysis artifacts themselves; only the published repository + voting-group table was cross-checked (§5.3). + +## 11. Version + +Split A release `1.0.0`, generated 2026-11-04. Any change to the tables, the fold +assignment or the formula computation invalidates the hashes above and requires a new +version directory. diff --git a/split_A_full_msnlib/build_split_a.py b/split_A_full_msnlib/build_split_a.py new file mode 100644 index 0000000000000000000000000000000000000000..18a6d166f0603a3705e60d7bc50bff6072d8e251 --- /dev/null +++ b/split_A_full_msnlib/build_split_a.py @@ -0,0 +1,275 @@ +#!/usr/bin/env python3 +"""Replay the frozen UltraMS MSnLib formula-level split (split A) from MSnLib.csv. + +The split is defined by one rule: **every spectrum of a molecular formula belongs to +exactly one fold**. The official multiple-spectrum voting unit is the MSnLib source SMILES +string: 5,002 groups covering 57,436 of the 57,437 test spectra. The fold of each formula is the frozen assignment carried by the +`fold` column of `MSnLib.csv` (560,084 spectra, 21,107 molecular formulas), and the +per-fold counts are 16,885 / 2,110 / 2,112 formulas and 446,667 / 55,980 / 57,437 +spectra for train / validation / test. This script recomputes the formula of every +spectrum with RDKit, verifies that the fold is formula-consistent, rebuilds the shipped +tables in memory and compares their SHA-256 with the frozen values. With +`--output-dir` it also writes the tables. + +Usage +----- + # read-only replay + hash check (nothing written): + python3 build_split_a.py --csv /path/to/workspace/datasets/MSnLib/MSnLib.csv + + # same, and write the tables: + python3 build_split_a.py --csv ... --output-dir replay_split_a + +Requirements: Python >= 3.10 and RDKit 2026.03.5 (the frozen canonicalisation runtime). +Other RDKit patch releases can serialise the same molecule differently; use +`--lenient-rdkit` to downgrade the resulting table-hash mismatches to warnings. +""" +from __future__ import annotations + +import argparse +import collections +import csv +import hashlib +import io +import json +import sys + +from rdkit import Chem, RDLogger +from rdkit.Chem import rdMolDescriptors + +RDLogger.DisableLog("rdApp.*") +csv.field_size_limit(10**9) + +FOLD_ORDER = ["train", "val", "test"] + +SOURCE_CSV_SHA256 = "be54b33039cf18675751ea3c6354b592177c899a0cd5df303ae616330133ec07" +EXPECTED = { + "n_data_rows": 560084, + "n_unique_formula": 21107, + "n_formula_train": 16885, + "n_formula_val": 2110, + "n_formula_test": 2112, + "n_spectra_train": 446667, + "n_spectra_val": 55980, + "n_spectra_test": 57437, + "n_voting_groups_official": 5002, + "n_voting_spectra_official": 57436, + "n_voting_groups_canonical": 4888, + "n_voting_spectra_canonical": 57436, +} +FROZEN = { + "formula_split.csv": (424350, "fcc44d1996d25306c884a6f8da30c1447fbe74f93c6fa12a3f271c0475a704b8"), + "row_formula_fold.csv": (13351630, "ac6113867fdda683304533f097fc7287c13271a2deac8e792d1316dcf00264ff"), + "test_spectra.csv": (7751575, "f2a870ba8ac9a54a36feaf1ecc12929ad9250ade2d082dc31454028c4b66b548"), + "val_spectra.csv": (7421554, "f4fa5e0f8875991bf9df2bcb67a05437271ee18c317f33d9108f3ec28a887a82"), + "test_molecules_voting.csv": (276185, "edad6ec7d6b6f9fc4763deac5245207aee767c78661532621c87acc5a9b1ee07"), + "test_molecules_voting_canonical_view.csv": (269502, "9fcd16ff4159e665833ea145848f94bee7c44115f4a858dd75fe486f15e92bd0"), +} +CANONICAL_DEPENDENT = {"test_spectra.csv", "val_spectra.csv", "test_molecules_voting.csv", + "test_molecules_voting_canonical_view.csv"} + + +def sha256(data: bytes) -> str: + return hashlib.sha256(data).hexdigest() + + +def compute(smiles): + mol = Chem.MolFromSmiles(smiles) + if mol is None: + return None, None + return rdMolDescriptors.CalcMolFormula(mol), Chem.MolToSmiles(mol) + + +def replay(csv_path: str): + cache = {} + bad = [] + bad_folds = collections.Counter() + fold_counts = collections.Counter() + formula_spectra = collections.Counter() + formula_folds = collections.defaultdict(set) + fold_formulas = collections.defaultdict(set) + formula_rows = [] + test_rows = [] + val_rows = [] + + with open(csv_path, newline="") as fh: + reader = csv.reader(fh) + header = next(reader) + col = {name: i for i, name in enumerate(header)} + for row_index, row in enumerate(reader): + smiles = row[col["smiles"]] + fold = row[col["fold"]] + if smiles not in cache: + cache[smiles] = compute(smiles) + formula, canon = cache[smiles] + if formula is None: + bad.append({"row_index": row_index, "smiles": smiles}) + continue + if fold not in FOLD_ORDER: + bad_folds[fold] += 1 + fold_counts[fold] += 1 + formula_spectra[formula] += 1 + formula_folds[formula].add(fold) + fold_formulas[fold].add(formula) + formula_rows.append((row_index, formula, fold)) + if fold in ("test", "val"): + target = test_rows if fold == "test" else val_rows + target.append((row_index, smiles, row[col["precursor_mz"]], row[col["adduct"]], + row[col["collision_energy"]], fold, canon)) + n_rows = len(formula_rows) + len(bad) + + conflicts = {f: sorted(s) for f, s in formula_folds.items() if len(s) > 1} + + # ---- tables (byte-identical to the frozen files) ---- + fold_rank = {f: i for i, f in enumerate(FOLD_ORDER)} + buf = io.StringIO() + w = csv.writer(buf, lineterminator="\n") + w.writerow(["formula", "fold", "n_spectra"]) + for formula, n in sorted( + formula_spectra.items(), key=lambda kv: (fold_rank.get(sorted(formula_folds[kv[0]])[0], 99), kv[0]) + ): + w.writerow([formula, sorted(formula_folds[formula])[0], n]) + tables = {"formula_split.csv": buf.getvalue()} + + buf = io.StringIO() + w = csv.writer(buf, lineterminator="\n") + w.writerow(["row_index", "formula", "fold"]) + for row_index, formula, fold in formula_rows: + w.writerow([row_index, formula, fold]) + tables["row_formula_fold.csv"] = buf.getvalue() + + def spectra_csv(rows): + buf = io.StringIO() + w = csv.writer(buf, lineterminator="\n") + w.writerow(["row_index", "smiles", "precursor_mz", "adduct", "collision_energy", "fold", + "canonical_isomeric_smiles"]) + for r in rows: + w.writerow([r[0], r[1], r[2], r[3], r[4], r[5], r[6]]) + return buf.getvalue() + + tables["test_spectra.csv"] = spectra_csv(test_rows) + tables["val_spectra.csv"] = spectra_csv(val_rows) + + canon_groups = collections.Counter(r[6] for r in test_rows) + canon_ge2 = sorted((k, v) for k, v in canon_groups.items() if v >= 2) + buf = io.StringIO() + w = csv.writer(buf, lineterminator="\n") + w.writerow(["group_id", "canonical_isomeric_smiles", "n_spectra"]) + for group_id, (canon, n) in enumerate(canon_ge2): + w.writerow([group_id, canon, n]) + tables["test_molecules_voting_canonical_view.csv"] = buf.getvalue() + + smiles_groups = collections.Counter(r[1] for r in test_rows) + smiles_ge2 = sorted((k, v) for k, v in smiles_groups.items() if v >= 2) + buf = io.StringIO() + w = csv.writer(buf, lineterminator="\n") + w.writerow(["group_id", "smiles", "n_spectra"]) + for group_id, (smiles, n) in enumerate(smiles_ge2): + w.writerow([group_id, smiles, n]) + tables["test_molecules_voting.csv"] = buf.getvalue() + + summary = { + "n_data_rows": n_rows, + "n_unique_formula": len(formula_spectra), + "n_formula_by_fold": {f: len(fold_formulas[f]) for f in FOLD_ORDER}, + "n_spectra_by_fold": {f: fold_counts[f] for f in FOLD_ORDER}, + "n_formula_with_multiple_folds": len(conflicts), + "formula_conflicts": conflicts, + "n_rdkit_parse_failures": len(bad), + "parse_failure_examples": bad[:5], + "unexpected_folds": dict(bad_folds), + "n_voting_groups_official": len(smiles_ge2), + "n_voting_spectra_official": sum(n for _, n in smiles_ge2), + "n_voting_groups_canonical": len(canon_ge2), + "n_voting_spectra_canonical": sum(n for _, n in canon_ge2), + } + return tables, summary + + +def main() -> int: + parser = argparse.ArgumentParser(description=__doc__, formatter_class=argparse.RawDescriptionHelpFormatter) + parser.add_argument("--csv", required=True, help="path to MSnLib.csv (560,084 data rows)") + parser.add_argument("--output-dir", default=None, help="write the tables here") + parser.add_argument("--lenient-rdkit", action="store_true", + help="downgrade canonical-string hash mismatches caused by a different RDKit release to warnings") + args = parser.parse_args() + + digest = hashlib.sha256() + with open(args.csv, "rb") as fh: + while block := fh.read(8 << 20): + digest.update(block) + source_sha = digest.hexdigest() + print(f"source csv : {args.csv}") + print(f"source sha : {source_sha}") + if source_sha != SOURCE_CSV_SHA256: + print(f"[WARN] source SHA-256 differs from the frozen MSnLib.csv ({SOURCE_CSV_SHA256})") + + tables, summary = replay(args.csv) + + failures = [] + actuals = { + "n_data_rows": summary["n_data_rows"], + "n_unique_formula": summary["n_unique_formula"], + "n_formula_train": summary["n_formula_by_fold"]["train"], + "n_formula_val": summary["n_formula_by_fold"]["val"], + "n_formula_test": summary["n_formula_by_fold"]["test"], + "n_spectra_train": summary["n_spectra_by_fold"]["train"], + "n_spectra_val": summary["n_spectra_by_fold"]["val"], + "n_spectra_test": summary["n_spectra_by_fold"]["test"], + "n_voting_groups_official": summary["n_voting_groups_official"], + "n_voting_spectra_official": summary["n_voting_spectra_official"], + "n_voting_groups_canonical": summary["n_voting_groups_canonical"], + "n_voting_spectra_canonical": summary["n_voting_spectra_canonical"], + } + for key, expected in EXPECTED.items(): + actual = actuals[key] + ok = actual == expected + print(f"[{'PASS' if ok else 'FAIL'}] {key}: {actual:,} (expected {expected:,})") + if not ok: + failures.append(key) + if summary["n_formula_with_multiple_folds"]: + print(f"[FAIL] {summary['n_formula_with_multiple_folds']} formulas occur in more than one fold") + failures.append("formula_fold_consistency") + if summary["n_rdkit_parse_failures"]: + print(f"[FAIL] {summary['n_rdkit_parse_failures']} SMILES could not be parsed") + failures.append("rdkit_parse") + if summary["unexpected_folds"]: + print(f"[FAIL] unexpected fold labels: {summary['unexpected_folds']}") + failures.append("unexpected_folds") + + canonical_diffs = [] + for name, (expected_bytes, expected_sha) in FROZEN.items(): + data = tables[name].encode() + got_sha = sha256(data) + ok = len(data) == expected_bytes and got_sha == expected_sha + print(f"[{'PASS' if ok else 'DIFF'}] {name}: {len(data):,} bytes sha256 {got_sha}") + if not ok: + if name in CANONICAL_DEPENDENT: + canonical_diffs.append(name) + else: + failures.append(name) + + if args.output_dir: + import os + os.makedirs(args.output_dir, exist_ok=True) + for name, text in tables.items(): + with open(os.path.join(args.output_dir, name), "w", newline="") as fh: + fh.write(text) + print(f"wrote {len(tables)} tables to {args.output_dir}") + + print("\nsummary:") + print(json.dumps(summary, indent=2)) + + if canonical_diffs: + message = ("canonical-string tables differ from the frozen copies; the frozen tables were produced with " + "RDKit 2026.03.5 and a different patch release may serialise the same molecule differently") + if args.lenient_rdkit: + print(f"[WARN] {message}: {', '.join(canonical_diffs)}") + else: + print(f"[FAIL] {message}: {', '.join(canonical_diffs)}") + failures.extend(canonical_diffs) + + return 1 if failures else 0 + + +if __name__ == "__main__": + sys.exit(main()) diff --git a/split_A_full_msnlib/formula_split.csv b/split_A_full_msnlib/formula_split.csv new file mode 100644 index 0000000000000000000000000000000000000000..91eb8119dbc093e0c139fec6392aa84423c9128f --- /dev/null +++ b/split_A_full_msnlib/formula_split.csv @@ -0,0 +1,21108 @@ +formula,fold,n_spectra +C10H10BrN5O2,train,23 +C10H10BrN5OS,train,13 +C10H10BrNO3,train,5 +C10H10Cl2N4O4,train,5 +C10H10ClIN4,train,8 +C10H10ClNO4S,train,13 +C10H10F3N3O2S,train,31 +C10H10F3NO2,train,36 +C10H10F3NO3,train,8 +C10H10F3NO3S,train,23 +C10H10F3NO5S,train,5 +C10H10FIN2O,train,14 +C10H10FNO2,train,57 +C10H10FNO3,train,20 +C10H10IN5O,train,8 +C10H10N2,train,5 +C10H10N2O2,train,167 +C10H10N2O2S,train,82 +C10H10N2O3,train,125 +C10H10N2O4S,train,10 +C10H10N2O5S,train,20 +C10H10N2OS,train,13 +C10H10N4O2,train,18 +C10H10N4O2S,train,37 +C10H10O2,train,5 +C10H10O2S,train,9 +C10H10O3,train,121 +C10H10O3S,train,5 +C10H10O4,train,101 +C10H10O4S,train,43 +C10H10O5,train,28 +C10H11BO4,train,5 +C10H11BrF3N3,train,5 +C10H11BrN2,train,5 +C10H11BrN4,train,5 +C10H11BrN4O2S,train,10 +C10H11BrN5O6P,train,10 +C10H11BrN5O7P,train,5 +C10H11BrN6S,train,8 +C10H11ClF2N4,train,8 +C10H11ClFNO4S,train,8 +C10H11ClN2O2,train,13 +C10H11ClN2O3,train,39 +C10H11ClN4,train,5 +C10H11ClN4O4,train,8 +C10H11ClN4OS,train,8 +C10H11ClO3,train,25 +C10H11F2NO4S2,train,5 +C10H11F3N2O2,train,48 +C10H11F3N2O3,train,13 +C10H11F3N2O3S2,train,18 +C10H11F3N2O5,train,61 +C10H11F3N4O,train,13 +C10H11F3N4O2S2,train,21 +C10H11FN2O3,train,10 +C10H11FN2O5S,train,5 +C10H11FO3,train,8 +C10H11N2+,train,5 +C10H11N3O2,train,115 +C10H11N3O3S,train,16 +C10H11N3O5S,train,15 +C10H11N3OS,train,16 +C10H11N3S2,train,5 +C10H11N5O,train,8 +C10H11N5O2S,train,10 +C10H11N5O4,train,5 +C10H11NO2,train,183 +C10H11NO3,train,345 +C10H11NO3S,train,44 +C10H11NO4,train,51 +C10H11NO4S,train,13 +C10H11NO5,train,5 +C10H11NO7S,train,8 +C10H12BrN3O,train,5 +C10H12BrN3O2S,train,10 +C10H12BrN5O2,train,13 +C10H12BrN5OS,train,10 +C10H12BrNO2,train,5 +C10H12Cl2N2O3S,train,7 +C10H12ClN3O3,train,5 +C10H12ClN3O3S,train,5 +C10H12ClN5O3,train,28 +C10H12ClN5O4,train,15 +C10H12ClNO2,train,73 +C10H12ClNO4S2,train,10 +C10H12ClNO6S,train,8 +C10H12F2N4O2,train,16 +C10H12F3N3O2,train,13 +C10H12FN3O4,train,10 +C10H12FN5O2S,train,5 +C10H12FN5O3,train,13 +C10H12FN5O4,train,24 +C10H12FNO2,train,13 +C10H12FNO4S,train,8 +C10H12N2,train,24 +C10H12N2O,train,13 +C10H12N2O2,train,53 +C10H12N2O2S,train,27 +C10H12N2O3S2,train,16 +C10H12N2O4,train,5 +C10H12N4O2,train,88 +C10H12N4O2S,train,10 +C10H12N4O3,train,10 +C10H12N4O4S2,train,23 +C10H12N4O5,train,72 +C10H12N4O6,train,13 +C10H12N4OS,train,5 +C10H12N5O6P,train,16 +C10H12N5O7P,train,16 +C10H12N6O,train,10 +C10H12N6OS,train,5 +C10H12O,train,13 +C10H12O2,train,8 +C10H12O4,train,38 +C10H12O5,train,31 +C10H13BClNO4,train,10 +C10H13BrClN3O2S,train,5 +C10H13BrN2O2S,train,10 +C10H13BrN4OS,train,8 +C10H13ClN2O3S,train,13 +C10H13ClN4O2,train,8 +C10H13F2N3OS,train,9 +C10H13F3N4O,train,13 +C10H13F3N4O2S,train,13 +C10H13FN2O4,train,10 +C10H13FN5O7P,train,29 +C10H13N3O2,train,77 +C10H13N3O2S2,train,5 +C10H13N3O3,train,64 +C10H13N3O3S,train,15 +C10H13N3O4,train,5 +C10H13N3O5S,train,11 +C10H13N4O8P,train,13 +C10H13N5,train,15 +C10H13N5O2,train,13 +C10H13N5O3,train,55 +C10H13N5O3S,train,10 +C10H13N5O4,train,139 +C10H13N5O5,train,18 +C10H13N5OS,train,5 +C10H13NO,train,8 +C10H13NO2,train,143 +C10H13NO2S,train,22 +C10H13NO3,train,102 +C10H13NO3S,train,29 +C10H13NO4,train,82 +C10H13NO4S,train,8 +C10H13NO4S2,train,116 +C10H13NO5S,train,18 +C10H13NO6S,train,8 +C10H13NO6S2,train,8 +C10H14BrN3O,train,5 +C10H14BrN3O2S,train,46 +C10H14BrN3OS,train,5 +C10H14ClN3,train,5 +C10H14ClN3O3S,train,13 +C10H14F3N3O3S,train,18 +C10H14FN3O4,train,15 +C10H14IN3O2,train,20 +C10H14N2,train,29 +C10H14N2O,train,29 +C10H14N2O2S,train,61 +C10H14N2O3,train,66 +C10H14N2O4S,train,21 +C10H14N2O4S2,train,41 +C10H14N2O5,train,5 +C10H14N2O5S,train,9 +C10H14N2O6,train,49 +C10H14N4O2S,train,5 +C10H14N4O3,train,10 +C10H14N4O3S,train,13 +C10H14N4O4,train,15 +C10H14N5O4P,train,26 +C10H14N5O6P,train,16 +C10H14N5O7P,train,80 +C10H14N5O8P,train,13 +C10H14O3,train,5 +C10H14O5,train,8 +C10H15BrN2O2S,train,10 +C10H15BrN4O2,train,5 +C10H15BrN4O2S,train,10 +C10H15ClN2O2S,train,5 +C10H15F2NO4,train,16 +C10H15F3N2O3S,train,18 +C10H15N2O8P,train,13 +C10H15N3,train,10 +C10H15N3O2,train,28 +C10H15N3O2S,train,24 +C10H15N3O2S2,train,8 +C10H15N3O4,train,23 +C10H15N3O5,train,48 +C10H15N3S2,train,16 +C10H15N5,train,27 +C10H15N5O10P2,train,5 +C10H15N5O11P2,train,5 +C10H15N5O3,train,38 +C10H15NO2S,train,16 +C10H16ClN3O3S,train,5 +C10H16F3NO4,train,13 +C10H16N2,train,10 +C10H16N2O,train,10 +C10H16N2O3,train,46 +C10H16N2O3S2,train,31 +C10H16N2O4,train,23 +C10H16N2O4S3,train,41 +C10H16N2O5S,train,18 +C10H16N2O8,train,19 +C10H16N4,train,8 +C10H16N4O2,train,15 +C10H16N4O2S,train,8 +C10H16N4O3,train,13 +C10H16N4O4S,train,18 +C10H16N4O5S,train,10 +C10H16N6O2,train,9 +C10H16N6S,train,36 +C10H16NO+,train,13 +C10H16O4,train,20 +C10H16O8,train,8 +C10H17F3N2O2,train,5 +C10H17N,train,17 +C10H17N3O2S,train,5 +C10H17N3O2S2,train,12 +C10H17N3O3S,train,34 +C10H17N3O5S,train,16 +C10H17N3S,train,54 +C10H17N5O,train,5 +C10H17NO3,train,132 +C10H17NO4,train,13 +C10H17NO9S2,train,5 +C10H17NOS,train,20 +C10H18F2N2,train,8 +C10H18N2O3,train,20 +C10H18N2O5S,train,5 +C10H18N4,train,8 +C10H18N4O2S,train,25 +C10H18N4O2S2,train,13 +C10H18N6O4S,train,20 +C10H18N8S2,train,5 +C10H18O4,train,38 +C10H18O9,train,5 +C10H19N3O,train,8 +C10H19N5O2,train,10 +C10H19N5S,train,8 +C10H19NO,train,6 +C10H19NO2,train,34 +C10H20N2O,train,8 +C10H20N2O2,train,8 +C10H20N2O3,train,10 +C10H20N2O4S2,train,8 +C10H20N2S,train,16 +C10H20N2S4,train,5 +C10H20NO4+,train,18 +C10H20O3,train,19 +C10H21NO4,train,16 +C10H22N4,train,10 +C10H22N4O4S2,train,8 +C10H24N2O2S2,train,5 +C10H26N4,train,5 +C10H4N6O,train,8 +C10H5ClF3N3O2,train,5 +C10H5ClFNO3,train,5 +C10H5F2NO2S,train,13 +C10H5F2NO3,train,43 +C10H5F3N4O,train,8 +C10H5F4N3O2,train,15 +C10H5FO4,train,8 +C10H6BrF3N4S,train,8 +C10H6Cl3N3,train,5 +C10H6ClFN2O2,train,13 +C10H6ClNO2,train,44 +C10H6ClNO3,train,65 +C10H6F2N2O2,train,27 +C10H6F2N2O3,train,8 +C10H6F2O3,train,5 +C10H6F2O4,train,8 +C10H6F3N3O2,train,51 +C10H6F3NO2,train,5 +C10H6F3NO3,train,13 +C10H6FNO3,train,21 +C10H6N2O2S,train,13 +C10H6N2O5,train,10 +C10H6O3,train,5 +C10H6O4,train,23 +C10H6O4S2,train,5 +C10H7Br2NO2,train,6 +C10H7BrClNO2,train,5 +C10H7BrN2,train,3 +C10H7BrN2O2,train,5 +C10H7BrN2O3S,train,5 +C10H7Cl2N3O,train,15 +C10H7Cl2NO,train,11 +C10H7ClF3N5O,train,8 +C10H7ClFN3O2,train,16 +C10H7ClN2O2,train,119 +C10H7ClN2O3S,train,5 +C10H7F2N3O2,train,26 +C10H7F3N2O2,train,22 +C10H7F3N2O2S2,train,13 +C10H7F3N4OS2,train,8 +C10H7FN2O2,train,178 +C10H7FN2O2S,train,16 +C10H7FN2O3,train,40 +C10H7IN2,train,5 +C10H7N3O4S,train,16 +C10H7N3S,train,10 +C10H7NO2,train,106 +C10H7NO2S,train,60 +C10H7NO3,train,167 +C10H7NO3S,train,29 +C10H7NO4,train,29 +C10H7NO5,train,5 +C10H8BrN3,train,5 +C10H8BrN3O,train,7 +C10H8BrN3O2S,train,10 +C10H8BrN5OS,train,5 +C10H8BrN7,train,10 +C10H8Cl2N2O3S,train,12 +C10H8Cl2N4O2S,train,13 +C10H8Cl2N4OS,train,21 +C10H8Cl2N6OS,train,5 +C10H8ClN3O2,train,35 +C10H8ClN3O3,train,18 +C10H8ClNO,train,5 +C10H8ClNO2,train,43 +C10H8ClNO3,train,13 +C10H8ClNO4,train,10 +C10H8F2N2O2,train,52 +C10H8F2N2O3,train,23 +C10H8F2N4O,train,5 +C10H8F2O2,train,5 +C10H8F2O3,train,8 +C10H8F3N7O,train,18 +C10H8FN3O2,train,44 +C10H8FNO2,train,26 +C10H8FNO3,train,30 +C10H8IN3O2,train,18 +C10H8N2O2,train,293 +C10H8N2O2S,train,80 +C10H8N2O3,train,189 +C10H8N2O4,train,5 +C10H8N2OS,train,10 +C10H8N4O5,train,8 +C10H8N4OS2,train,5 +C10H8N6O,train,10 +C10H8N6OS3,train,10 +C10H8O3,train,41 +C10H8O4,train,79 +C10H8O4S,train,5 +C10H8O5,train,18 +C10H8O6S2,train,8 +C10H9BrF2N4OS,train,13 +C10H9BrFNO3,train,4 +C10H9BrN2O2S2,train,13 +C10H9BrN2S,train,5 +C10H9BrN4OS2,train,13 +C10H9Cl2N5OS,train,8 +C10H9ClFN3O2S,train,10 +C10H9ClFN5OS,train,29 +C10H9ClN2O2,train,26 +C10H9ClN2O3,train,38 +C10H9ClN4O2S,train,25 +C10H9ClN4O3S,train,26 +C10H9ClO2,train,3 +C10H9ClO3,train,28 +C10H9F2NO3,train,13 +C10H9F3N2O3,train,13 +C10H9F3N4O4S,train,8 +C10H9F3N6OS,train,10 +C10H9F3O2,train,24 +C10H9F3O3,train,32 +C10H9FN2O3,train,18 +C10H9FN4OS,train,13 +C10H9FO3,train,26 +C10H9FO4,train,8 +C10H9IN2O2,train,37 +C10H9IN2S,train,16 +C10H9IN4O,train,37 +C10H9N3O,train,5 +C10H9N3O2,train,301 +C10H9N3O3,train,16 +C10H9N3OS,train,16 +C10H9NO,train,34 +C10H9NO2,train,102 +C10H9NO2S,train,52 +C10H9NO3,train,102 +C10H9NO3S,train,116 +C10H9NO4,train,36 +C10H9O6P,train,9 +C11H10BrClN2OS,train,8 +C11H10BrN3,train,11 +C11H10BrN3O2S,train,20 +C11H10BrN3O4,train,13 +C11H10BrN5,train,28 +C11H10BrN5O,train,18 +C11H10BrNO2,train,8 +C11H10Cl2N2O2S,train,16 +C11H10Cl2N2O3,train,15 +C11H10Cl2N2O3S,train,13 +C11H10Cl2N4S,train,31 +C11H10ClF3N2O2,train,13 +C11H10ClFN4O4S,train,10 +C11H10ClFO3,train,8 +C11H10ClN3O4S,train,5 +C11H10ClN5O,train,18 +C11H10ClNO2,train,10 +C11H10ClNO3,train,102 +C11H10F2N2O3,train,5 +C11H10F2N2O3S,train,10 +C11H10F2O2,train,8 +C11H10F2O3,train,8 +C11H10F3N5O2,train,8 +C11H10F3N5S,train,16 +C11H10F3NO3S,train,28 +C11H10F5N5,train,14 +C11H10FN3O4S,train,5 +C11H10FNO2,train,10 +C11H10FNO3,train,63 +C11H10INO3,train,11 +C11H10N2,train,6 +C11H10N2O2S,train,21 +C11H10N2O3,train,266 +C11H10N2O3S,train,10 +C11H10N2O4,train,5 +C11H10N2O4S,train,10 +C11H10N4O,train,10 +C11H10N4O4,train,5 +C11H10N4S3,train,5 +C11H10N6O2S2,train,10 +C11H10N6OS2,train,13 +C11H10N6OS3,train,16 +C11H10N8OS,train,10 +C11H10O2S,train,10 +C11H10O3,train,30 +C11H10O3S,train,10 +C11H10O4S2,train,8 +C11H10O5,train,31 +C11H10O5S,train,11 +C11H10O6,train,10 +C11H10O7,train,8 +C11H11BrFN5O,train,9 +C11H11BrN2O3S,train,13 +C11H11BrN2S,train,8 +C11H11BrN4O,train,8 +C11H11BrN4O2,train,26 +C11H11BrN4O3S,train,5 +C11H11BrO3,train,4 +C11H11Cl2N,train,10 +C11H11Cl2N3O,train,5 +C11H11Cl2N3O2S,train,19 +C11H11Cl2N5O2,train,23 +C11H11ClF4N4O2,train,5 +C11H11ClFNO3,train,17 +C11H11ClIN3O,train,5 +C11H11ClIN5O,train,9 +C11H11ClN2O3,train,18 +C11H11ClN2O3S,train,5 +C11H11ClN2O6S,train,5 +C11H11ClO2,train,3 +C11H11ClO5,train,5 +C11H11ClO6,train,13 +C11H11F2N3O2,train,16 +C11H11F2NO2,train,21 +C11H11F2NO3,train,13 +C11H11F2NO4,train,21 +C11H11F2NO4S,train,17 +C11H11F2NO5,train,10 +C11H11F3N2O3S,train,5 +C11H11F3N2O5S,train,5 +C11H11F3N2S,train,8 +C11H11F3N4O,train,8 +C11H11F3N4O2,train,8 +C11H11F3N4O2S,train,46 +C11H11F3N4O3,train,25 +C11H11F3N4OS,train,42 +C11H11FN2O2,train,10 +C11H11FN2O4,train,10 +C11H11FN4OS,train,8 +C11H11FO3,train,8 +C11H11IN2O2,train,34 +C11H11IN4O2,train,8 +C11H11N3O2,train,189 +C11H11N3O2S2,train,16 +C11H11N3O3S,train,26 +C11H11N3O4S,train,23 +C11H11N3O5,train,23 +C11H11N3OS,train,16 +C11H11N3OS2,train,5 +C11H11N5,train,14 +C11H11N5O4S,train,5 +C11H11NO,train,5 +C11H11NO2S,train,13 +C11H11NO2S2,train,13 +C11H11NO3,train,301 +C11H11NO3S,train,15 +C11H11NO3S2,train,10 +C11H11NO4,train,48 +C11H11NO4S,train,16 +C11H12BrFN6O2,train,5 +C11H12BrN3O2S,train,10 +C11H12BrN3OS,train,28 +C11H12BrN3OS2,train,10 +C11H12BrN5O,train,5 +C11H12BrN5O3S2,train,23 +C11H12BrNO,train,5 +C11H12BrNO4S,train,5 +C11H12Cl2N2O,train,29 +C11H12Cl2N2O2S,train,10 +C11H12ClF3N2O2S,train,5 +C11H12ClF3N4O2,train,26 +C11H12ClFN4O2S,train,23 +C11H12ClIN4O,train,26 +C11H12ClN3O2S2,train,18 +C11H12ClN3O3S2,train,10 +C11H12ClN3O4S2,train,13 +C11H12ClN3OS,train,28 +C11H12ClNO2,train,31 +C11H12ClNO3,train,10 +C11H12ClNO3S,train,18 +C11H12ClNO4S2,train,5 +C11H12F2N4O,train,13 +C11H12F3N3O2S,train,29 +C11H12F3N5,train,12 +C11H12F3N5O,train,13 +C11H12F3NO,train,8 +C11H12F3NO3,train,16 +C11H12F3NO5S2,train,8 +C11H12F4N4O2,train,10 +C11H12FN3O2S,train,5 +C11H12FNO2,train,56 +C11H12FNO3,train,31 +C11H12FNO4S,train,26 +C11H12I3NO2,train,6 +C11H12IN3,train,19 +C11H12IN3O,train,10 +C11H12N2O,train,31 +C11H12N2O2,train,137 +C11H12N2O2S,train,63 +C11H12N2O2S2,train,8 +C11H12N2O3,train,307 +C11H12N2O4,train,18 +C11H12N2O4S,train,10 +C11H12N2O5S,train,8 +C11H12N2O5S2,train,13 +C11H12N2OS2,train,11 +C11H12N2S,train,33 +C11H12N2S2,train,2 +C11H12N2S3,train,13 +C11H12N3O+,train,13 +C11H12N4O2,train,29 +C11H12N4O2S,train,36 +C11H12N4O2S3,train,15 +C11H12N4O3S,train,62 +C11H12N4O4,train,13 +C11H12N4O5S2,train,13 +C11H12O4,train,71 +C11H12O6,train,26 +C11H13BrFN7O4S,train,16 +C11H13BrN2O2,train,14 +C11H13BrN2O6,train,9 +C11H13BrN4O2,train,8 +C11H13BrN4O3,train,25 +C11H13BrN4OS,train,5 +C11H13BrO4,train,5 +C11H13Cl2FN2O2,train,13 +C11H13Cl2N5O,train,26 +C11H13Cl2N5S,train,8 +C11H13Cl2NO,train,7 +C11H13Cl2NO3S,train,13 +C11H13Cl2NO4S,train,8 +C11H13ClFNO5S,train,5 +C11H13ClN2O,train,8 +C11H13ClN2O2,train,20 +C11H13ClN2O3S,train,13 +C11H13ClN2O4S,train,18 +C11H13ClN4O2S,train,28 +C11H13ClN4O4,train,18 +C11H13ClN6OS,train,44 +C11H13F2N,train,15 +C11H13F2N3O3,train,10 +C11H13F2N3O3S,train,26 +C11H13F2NO3S2,train,5 +C11H13F2NO4S2,train,10 +C11H13F2NO5S,train,5 +C11H13F3N2O2S,train,13 +C11H13F3N2O3,train,5 +C11H13FN2O3S,train,8 +C11H13IN4O4,train,13 +C11H13N3O,train,28 +C11H13N3O2,train,122 +C11H13N3O2S,train,16 +C11H13N3O3,train,38 +C11H13N3O3S,train,23 +C11H13N3O4S2,train,13 +C11H13N5O,train,8 +C11H13N5O3,train,10 +C11H13N5O4,train,10 +C11H13N5O4S,train,10 +C11H13N9S2,train,8 +C11H13NO2,train,236 +C11H13NO3,train,218 +C11H13NO3S,train,31 +C11H13NO4,train,94 +C11H13NO4S,train,148 +C11H13NO5,train,33 +C11H13NO5S,train,13 +C11H13NOS,train,5 +C11H14BrN3O,train,8 +C11H14BrN3O2,train,12 +C11H14BrN3O2S,train,9 +C11H14BrN5S,train,16 +C11H14BrNO3S,train,26 +C11H14BrNO4,train,10 +C11H14BrNO4S,train,10 +C11H14Cl2N2O2S,train,8 +C11H14ClN3O3S,train,15 +C11H14ClN3OS,train,8 +C11H14ClN5O2,train,5 +C11H14ClNO2S3,train,23 +C11H14ClNO3,train,5 +C11H14ClNO3S,train,8 +C11H14ClNO4S,train,13 +C11H14ClNO4S2,train,20 +C11H14ClNO5S,train,10 +C11H14ClNO5S2,train,10 +C11H14F2N2O3,train,8 +C11H14F3N3O2S,train,31 +C11H14F3N5O,train,26 +C11H14INO,train,8 +C11H14N2O2,train,42 +C11H14N2O3,train,135 +C11H14N2O3S,train,64 +C11H14N2O3S2,train,13 +C11H14N2O4S,train,30 +C11H14N2O5S,train,23 +C11H14N4O2,train,18 +C11H14N4O2S,train,51 +C11H14N4O3,train,15 +C11H14N4O3S,train,16 +C11H14N4O4S2,train,13 +C11H14N4S2,train,20 +C11H14N6,train,5 +C11H14N6O2,train,28 +C11H14N6O3S2,train,13 +C11H14O6,train,5 +C11H15BrClN,train,5 +C11H15BrN2O,train,10 +C11H15BrN2O2S,train,9 +C11H15BrN4O2,train,5 +C11H15BrN4O2S,train,1 +C11H15BrN6,train,16 +C11H15ClN2O4S,train,10 +C11H15ClN4O2,train,10 +C11H15F3N2O3,train,10 +C11H15F3N4,train,8 +C11H15F3N4O2S,train,20 +C11H15F3N6,train,21 +C11H15FN2O3S,train,10 +C11H15FN2O4S2,train,8 +C11H15FN4O,train,5 +C11H15IN2O3S,train,13 +C11H15N3O2S,train,73 +C11H15N3O3,train,76 +C11H15N3O3S,train,25 +C11H15N3O3S2,train,38 +C11H15N3O4,train,70 +C11H15N3O5S2,train,20 +C11H15N4O5S+,train,5 +C11H15N5O2S,train,36 +C11H15N5O3S,train,18 +C11H15N5O4,train,49 +C11H15N5O5,train,73 +C11H15N5OS,train,21 +C11H15N5OS3,train,16 +C11H15NO2,train,63 +C11H15NO2S,train,8 +C11H15NO3,train,64 +C11H15NO3S2,train,13 +C11H15NO4S,train,18 +C11H15NO5S,train,21 +C11H15NO6S,train,10 +C11H15NOS,train,8 +C11H16BNO4,train,15 +C11H16BrN3O2,train,21 +C11H16BrN3OS,train,8 +C11H16BrN5S,train,13 +C11H16BrNO3S,train,5 +C11H16ClN3O3S,train,5 +C11H16ClN5,train,15 +C11H16ClN5OS,train,18 +C11H16ClNO,train,28 +C11H16ClNO2S,train,5 +C11H16F2N2O3,train,5 +C11H16F2N2O3S2,train,16 +C11H16F2N2O4,train,5 +C11H16F2N4O,train,18 +C11H16F3N3O3S,train,17 +C11H16F3N5O,train,10 +C11H16F3NO2S2,train,8 +C11H16F3NO3,train,23 +C11H16IN3O,train,40 +C11H16IN3O2,train,21 +C11H16N2O,train,21 +C11H16N2O2S,train,8 +C11H16N2O3,train,29 +C11H16N2O3S,train,57 +C11H16N2O3S2,train,10 +C11H16N2O4,train,13 +C11H16N2O4S,train,57 +C11H16N2O5,train,25 +C11H16N2O8P+,train,13 +C11H16N4O2,train,5 +C11H16N4O3,train,77 +C11H16N4O3S2,train,8 +C11H16N4O4,train,43 +C11H16N5O5+,train,16 +C11H16N6O2,train,25 +C11H16N6O2S,train,10 +C11H16NO2PS2,train,5 +C11H16O2,train,16 +C11H16O4,train,4 +C11H16O7,train,5 +C11H17BrN4O2,train,5 +C11H17ClN2O3S,train,5 +C11H17F2N5O,train,23 +C11H17F2N5O3S,train,23 +C11H17F2NO4,train,21 +C11H17F2NO5,train,5 +C11H17F3N2O4,train,13 +C11H17F3N2O5S,train,8 +C11H17F3N4OS,train,29 +C11H17N3O,train,10 +C11H17N3O2,train,15 +C11H17N3O2S,train,23 +C11H17N3O3S,train,9 +C11H17N3O3S2,train,10 +C11H17N3O4S,train,45 +C11H17N5O2,train,77 +C11H17N5O2S,train,86 +C11H17NO,train,13 +C11H17NO3,train,154 +C11H17NO4,train,21 +C11H17NO5,train,9 +C11H17NO6S,train,10 +C11H18BrN3O2S,train,8 +C11H18ClN3O2S,train,5 +C11H18ClN5OS,train,13 +C11H18F2N2O3,train,16 +C11H18FNO5,train,5 +C11H18N2O2,train,23 +C11H18N2O3S,train,20 +C11H18N2O4,train,10 +C11H18N2O5S2,train,10 +C11H18N4O,train,5 +C11H18N4O2S2,train,39 +C11H18N4O3,train,25 +C11H18N4O3S2,train,8 +C11H18N4O4,train,31 +C11H18NO2+,train,5 +C11H18O3,train,8 +C11H18O4,train,13 +C11H18O5,train,25 +C11H18O8,train,10 +C11H19F3N2O2,train,20 +C11H19N2O+,train,5 +C11H19N3O2S,train,21 +C11H19N3O3S,train,13 +C11H19N3O4,train,5 +C11H19N3O4S,train,13 +C11H19N3O5S,train,13 +C11H19N3O6S,train,13 +C11H19N4O7P,train,25 +C11H19N5,train,6 +C11H19NO10,train,15 +C11H19NO10S2,train,8 +C11H19NO2,train,13 +C11H19NO3,train,81 +C11H19NO4S,train,43 +C11H19NO5S,train,5 +C11H19NO9,train,35 +C11H20F2N2O2,train,18 +C11H20F3N3O3S,train,13 +C11H20N2O3,train,21 +C11H20N2O3S,train,25 +C11H20N2O5S,train,43 +C11H20N3O3PS,train,8 +C11H20N4O2S,train,5 +C11H20N4O2S2,train,10 +C11H20N4O4,train,5 +C11H20N4O4S,train,13 +C11H20N6O2,train,8 +C11H20O3,train,8 +C11H20O4,train,42 +C11H20O5,train,5 +C11H20O6,train,8 +C11H20O7,train,5 +C11H21N,train,13 +C11H21N3O4S,train,8 +C11H21NO2,train,8 +C11H21NO3,train,26 +C11H21NO4,train,8 +C11H21NO4S,train,8 +C11H21NO5S,train,17 +C11H22BN3O5,train,15 +C11H22N2O2S,train,8 +C11H22N2O5S,train,2 +C11H22N2O5S2,train,12 +C11H22N6O,train,8 +C11H22NO4+,train,21 +C11H23N3O4S,train,8 +C11H24N2O4S2,train,16 +C11H5F6N3O2,train,5 +C11H6BrCl2NO3S2,train,8 +C11H6Cl2N4OS,train,10 +C11H6ClF3N4S,train,5 +C11H6ClN3O6,train,15 +C11H6F3NO2S,train,8 +C11H6F3NO3,train,29 +C11H6F4N2O2,train,13 +C11H6N4O2S,train,23 +C11H6N4O4S,train,10 +C11H7BrF3N3O,train,8 +C11H7Cl2NO3,train,8 +C11H7Cl2NO3S,train,5 +C11H7ClF2N2O2S,train,8 +C11H7ClFNO3,train,8 +C11H7ClN2O,train,5 +C11H7ClO2S,train,10 +C11H7F2NO2S,train,26 +C11H7F2NO3,train,26 +C11H7F3N4O2S2,train,5 +C11H7F3N4OS,train,8 +C11H7F4N3OS,train,8 +C11H7F6N3,train,4 +C11H7FN2O2,train,23 +C11H7FO3,train,13 +C11H7FO4,train,5 +C11H7IN2O4,train,16 +C11H7N5O,train,5 +C11H8BrClN2O2,train,10 +C11H8BrClN2O2S,train,10 +C11H8BrClN4O,train,13 +C11H8BrF2N3O2S,train,10 +C11H8BrNO2,train,5 +C11H8Cl2N2O2S,train,10 +C11H8Cl2N2O4S,train,5 +C11H8Cl2N2OS2,train,10 +C11H8Cl2O3,train,13 +C11H8ClF3N4O,train,8 +C11H8ClFN4O3,train,5 +C11H8ClIN2O,train,13 +C11H8ClNO3S,train,13 +C11H8F2N2O2,train,71 +C11H8F3N3O2,train,40 +C11H8F3N5O2,train,5 +C11H8F3NO2S,train,21 +C11H8F3NO2S2,train,6 +C11H8F3NOS2,train,7 +C11H8F4N2O,train,5 +C11H8FNO2,train,51 +C11H8FNO2S,train,58 +C11H8FNO3,train,24 +C11H8IN3O,train,8 +C11H8IN3OS2,train,13 +C11H8INOS,train,13 +C11H8N2,train,5 +C11H8N2O3,train,56 +C11H8N2S,train,16 +C11H8N4OS3,train,10 +C11H8O3,train,5 +C11H8O4,train,44 +C11H8O5,train,23 +C11H9Br2NO2,train,5 +C11H9Br4N3O2,train,6 +C11H9BrClN3O2S,train,10 +C11H9BrFN3OS3,train,5 +C11H9BrN2O2S,train,15 +C11H9BrN4S,train,13 +C11H9BrN6,train,10 +C11H9Cl2N3O2S,train,40 +C11H9Cl2N3O3S,train,10 +C11H9Cl2N3OS,train,13 +C11H9Cl2NO2S2,train,10 +C11H9ClF3NO2,train,8 +C11H9ClFN3OS3,train,13 +C11H9ClFNO3,train,8 +C11H9ClN2O,train,5 +C11H9ClN2O2,train,87 +C11H9ClN2O3,train,20 +C11H9F2NO3,train,61 +C11H9F3N2O3,train,5 +C11H9F3N2OS,train,19 +C11H9F3N4O2,train,13 +C11H9F3N4OS,train,5 +C11H9F3N8,train,8 +C11H9F3O2,train,10 +C11H9F3O3,train,12 +C11H9FN6,train,17 +C11H9FO3S,train,5 +C11H9I3N2O4,train,33 +C11H9IN2O2,train,25 +C11H9IN2S,train,16 +C11H9N3O4,train,5 +C11H9N3S,train,5 +C11H9N5O2S2,train,13 +C11H9NO2S,train,147 +C11H9NO3,train,332 +C11H9NO3S,train,51 +C11H9NO4,train,10 +C11H9NO4S2,train,8 +C12H10BrN3O2,train,8 +C12H10BrN3O3,train,13 +C12H10BrN3OS,train,19 +C12H10BrN5,train,19 +C12H10BrN7,train,18 +C12H10BrNO2S,train,8 +C12H10BrNO3S2,train,8 +C12H10Cl2N2O3,train,20 +C12H10Cl2N2OS2,train,8 +C12H10Cl2N2S2,train,5 +C12H10Cl2N4O2S,train,13 +C12H10Cl2N4OS,train,8 +C12H10ClF3N4OS,train,13 +C12H10ClFN2O3,train,8 +C12H10ClFN6O,train,28 +C12H10ClN3O,train,26 +C12H10ClN3O2,train,7 +C12H10ClN3O4S3,train,10 +C12H10ClN5O3,train,10 +C12H10ClNO3,train,28 +C12H10ClNO5S2,train,8 +C12H10F2N2O2,train,40 +C12H10F2N2O3,train,5 +C12H10F3N3,train,16 +C12H10F3N3O3S,train,8 +C12H10F3N3O4,train,25 +C12H10F3N3OS,train,24 +C12H10F3NO3,train,23 +C12H10F3NO3S,train,10 +C12H10FN3O2,train,13 +C12H10FN3O2S,train,10 +C12H10FN3O4,train,16 +C12H10FNO,train,5 +C12H10FNO2S,train,8 +C12H10FNO4,train,13 +C12H10FNO4S2,train,8 +C12H10INO,train,8 +C12H10INO2,train,5 +C12H10N2,train,10 +C12H10N2O,train,18 +C12H10N2O3,train,36 +C12H10N2O5,train,13 +C12H10N4O2,train,21 +C12H10N4O2S2,train,20 +C12H10N4O2S3,train,5 +C12H10O3,train,18 +C12H10O4S,train,8 +C12H10O5,train,28 +C12H11BrFN3O,train,5 +C12H11BrN2O,train,8 +C12H11BrN2O2,train,5 +C12H11BrN2O2S,train,5 +C12H11BrN2OS,train,26 +C12H11BrN2OS2,train,5 +C12H11BrN4O,train,5 +C12H11BrN4OS,train,15 +C12H11Cl2FN2O2,train,13 +C12H11Cl2N5OS,train,13 +C12H11Cl2NO3S,train,8 +C12H11ClF3N5,train,17 +C12H11ClFN3O,train,8 +C12H11ClFNO3,train,41 +C12H11ClN2O2,train,29 +C12H11ClN2O2S,train,10 +C12H11ClN2O3,train,13 +C12H11ClN2O3S2,train,16 +C12H11ClN2O5S,train,23 +C12H11ClN4O4S,train,23 +C12H11ClN6O2S2,train,10 +C12H11ClN8O,train,23 +C12H11F2N3O2,train,8 +C12H11F2N3O3S,train,13 +C12H11F2N7OS,train,13 +C12H11F2NO4,train,8 +C12H11F3N4O,train,16 +C12H11F3N4O2,train,31 +C12H11FN2O3,train,8 +C12H11FN2O4,train,8 +C12H11FN2O5S2,train,13 +C12H11FN4O2,train,8 +C12H11FN4O3,train,10 +C12H11FN4S,train,8 +C12H11FO3,train,16 +C12H11I3N2O4,train,10 +C12H11IN4O,train,10 +C12H11N,train,8 +C12H11N3,train,7 +C12H11N3O,train,21 +C12H11N3O2,train,51 +C12H11N3O2S,train,8 +C12H11N3O3,train,8 +C12H11N3O3S,train,10 +C12H11N3O4S,train,21 +C12H11N3O4S2,train,26 +C12H11N3O5S,train,10 +C12H11N5,train,21 +C12H11N5O,train,50 +C12H11N5O2S,train,13 +C12H11N5O3,train,5 +C12H11N5OS2,train,34 +C12H11N7,train,12 +C12H11N7O,train,10 +C12H11N7OS,train,13 +C12H11NO,train,23 +C12H11NO2,train,123 +C12H11NO2S,train,40 +C12H11NO3,train,129 +C12H11NO3S,train,42 +C12H11NO4,train,26 +C12H11NO4S,train,5 +C12H11NO4S2,train,10 +C12H11NO6S,train,5 +C12H12BrFN2O2S,train,5 +C12H12BrN3O2,train,23 +C12H12BrN3OS,train,5 +C12H12BrN5,train,8 +C12H12BrN5S,train,5 +C12H12BrNO2S2,train,10 +C12H12BrNO3S,train,42 +C12H12BrNO4,train,17 +C12H12BrNO4S2,train,5 +C12H12Cl2N2O3S,train,8 +C12H12Cl2N2OS,train,13 +C12H12Cl2N4O,train,7 +C12H12ClF3N2O2,train,1 +C12H12ClFN2O2,train,5 +C12H12ClN3O2S,train,5 +C12H12ClN3O5S,train,10 +C12H12ClN5O,train,13 +C12H12ClN5O3S2,train,8 +C12H12ClN7O,train,8 +C12H12ClNO4,train,21 +C12H12F2N2O2,train,16 +C12H12F2O3,train,8 +C12H12F3N3O3,train,21 +C12H12F3N3OS,train,13 +C12H12F3N5S,train,21 +C12H12F3NO4,train,28 +C12H12F3NO4S,train,16 +C12H12FIN2O3,train,23 +C12H12FN3O2,train,13 +C12H12FN3O3S2,train,5 +C12H12FN3O5S,train,10 +C12H12FN5O3,train,19 +C12H12FNO3,train,214 +C12H12FNO3S,train,32 +C12H12FNO5S,train,8 +C12H12IN3O,train,8 +C12H12N+,train,8 +C12H12N2,train,6 +C12H12N2O2,train,244 +C12H12N2O3,train,233 +C12H12N2O3S,train,21 +C12H12N2O4,train,14 +C12H12N2O4S,train,15 +C12H12N2O5,train,15 +C12H12N2O6S,train,5 +C12H12N4O2S,train,29 +C12H12N4O2S2,train,46 +C12H12N4O3,train,28 +C12H12N4O5,train,13 +C12H12N4OS,train,5 +C12H12N6O2S,train,9 +C12H12N6OS2,train,13 +C12H12N6S4,train,15 +C12H12O4,train,16 +C12H13BrFNO3,train,5 +C12H13BrN2O3,train,23 +C12H13BrN2OS,train,10 +C12H13BrN4O,train,117 +C12H13BrN4OS,train,5 +C12H13BrN6O3,train,5 +C12H13Cl2N3O2,train,10 +C12H13Cl2N5O,train,13 +C12H13Cl2N5OS,train,23 +C12H13Cl2NO6S2,train,4 +C12H13ClFN5O2,train,5 +C12H13ClFNO3,train,18 +C12H13ClFNO4S,train,5 +C12H13ClN2O,train,11 +C12H13ClN2O2,train,24 +C12H13ClN2O2S,train,13 +C12H13ClN2O3,train,10 +C12H13ClN2O4,train,10 +C12H13ClN2O4S,train,13 +C12H13ClN2OS2,train,26 +C12H13ClN4O2S,train,14 +C12H13ClN4S,train,8 +C12H13ClN6O,train,10 +C12H13ClN6O2,train,20 +C12H13ClO3,train,32 +C12H13F2N3O2,train,21 +C12H13F2N5O,train,5 +C12H13F2NO3,train,18 +C12H13F2NO3S,train,8 +C12H13F2NO4S,train,8 +C12H13F3N2O,train,24 +C12H13F3N2O3S,train,16 +C12H13F3N2O4S,train,13 +C12H13F3N4O,train,16 +C12H13F3N6S,train,16 +C12H13FN2O,train,8 +C12H13FN2O3S,train,13 +C12H13FN4,train,8 +C12H13FO3,train,10 +C12H13IN2O4,train,5 +C12H13N,train,15 +C12H13N3O2,train,103 +C12H13N3O2S,train,51 +C12H13N3O2S2,train,5 +C12H13N3O2S3,train,5 +C12H13N3O3S,train,50 +C12H13N3O5,train,8 +C12H13N3O7,train,6 +C12H13N3OS3,train,25 +C12H13N5O2S2,train,10 +C12H13N5O3,train,12 +C12H13N5O3S,train,21 +C12H13N5O4,train,24 +C12H13N7O,train,9 +C12H13N7O2S,train,15 +C12H13NO2S,train,22 +C12H13NO3,train,311 +C12H13NO6,train,18 +C12H14BrClN4O,train,5 +C12H14BrFN4,train,5 +C12H14BrN3O2,train,29 +C12H14BrN3OS,train,5 +C12H14BrN5,train,5 +C12H14BrN5O,train,13 +C12H14BrN5O2,train,23 +C12H14BrNO4S,train,5 +C12H14Cl2FNO4S,train,38 +C12H14Cl2N2OS,train,16 +C12H14ClF3N4O2,train,16 +C12H14ClN3O,train,5 +C12H14ClN3O2,train,19 +C12H14ClN3O4,train,8 +C12H14ClN5O2S,train,23 +C12H14ClN5O3,train,20 +C12H14ClNO2,train,8 +C12H14ClNO3,train,38 +C12H14ClNO4S,train,8 +C12H14ClNO5S,train,24 +C12H14ClNO7,train,8 +C12H14F2N6,train,5 +C12H14F3N3O2S,train,8 +C12H14F3N3O3S,train,21 +C12H14F3N3OS,train,8 +C12H14F3N5O,train,42 +C12H14F3N5S,train,18 +C12H14F3NO2,train,8 +C12H14F3NO3S,train,10 +C12H14F3NS,train,8 +C12H14F4N4O2,train,21 +C12H14F5N3O2,train,23 +C12H14FN3O3,train,5 +C12H14FN3O3S,train,5 +C12H14FNO,train,8 +C12H14FNO2,train,8 +C12H14FNO3,train,17 +C12H14FNO3S,train,8 +C12H14FNO4,train,13 +C12H14FNO4S,train,8 +C12H14IN3O5,train,5 +C12H14INO,train,21 +C12H14INO2,train,16 +C12H14N2,train,8 +C12H14N2O2S,train,5 +C12H14N2O3S,train,23 +C12H14N2O3S2,train,8 +C12H14N2O4,train,84 +C12H14N2O4S,train,5 +C12H14N2O5,train,13 +C12H14N2O5S,train,57 +C12H14N2O5S2,train,13 +C12H14N2O6S2,train,8 +C12H14N2S,train,8 +C12H14N4O,train,5 +C12H14N4O2S,train,46 +C12H14N4O2S2,train,26 +C12H14N4O3,train,65 +C12H14N4O3S2,train,29 +C12H14N4O4S2,train,10 +C12H14N4O8,train,7 +C12H14N4OS,train,14 +C12H14N4S3,train,13 +C12H14N6O,train,10 +C12H14N6O2,train,8 +C12H14N6O2S,train,10 +C12H14O3,train,9 +C12H14O4,train,30 +C12H14O5,train,18 +C12H15BrN2O,train,5 +C12H15BrN2O3,train,14 +C12H15BrN2O3S,train,15 +C12H15BrN2O4,train,5 +C12H15BrN2OS,train,25 +C12H15BrN4O,train,10 +C12H15BrN4O2,train,13 +C12H15BrN4O3,train,1 +C12H15BrN4OS,train,13 +C12H15BrN6OS,train,5 +C12H15Cl2N3S,train,10 +C12H15Cl2N5O,train,8 +C12H15Cl2NO,train,5 +C12H15Cl2NO5S,train,41 +C12H15ClFN3O2S,train,8 +C12H15ClN2O,train,5 +C12H15ClN2O3,train,41 +C12H15ClN2O3S,train,26 +C12H15ClN4,train,5 +C12H15ClN4O2S,train,5 +C12H15ClN6O2,train,8 +C12H15F3N2O,train,8 +C12H15F3N2O2S,train,29 +C12H15F3N4O2,train,8 +C12H15F3N4O2S,train,24 +C12H15FN2O3S,train,8 +C12H15FN4O,train,13 +C12H15FN6OS,train,8 +C12H15N3O2,train,74 +C12H15N3O2S,train,63 +C12H15N3O2S2,train,16 +C12H15N3O3,train,26 +C12H15N3O3S,train,33 +C12H15N3O3S2,train,29 +C12H15N3O4,train,41 +C12H15N3O4S,train,44 +C12H15N3O5,train,10 +C12H15N3O5S,train,13 +C12H15N3O6,train,13 +C12H15N3O6S2,train,18 +C12H15N3OS3,train,8 +C12H15N5O2,train,10 +C12H15N5O5,train,36 +C12H15N5OS,train,23 +C12H15N7,train,12 +C12H15N7O2,train,23 +C12H15NO2,train,161 +C12H15NO2S,train,13 +C12H15NO3,train,141 +C12H15NO3S,train,62 +C12H15NO4S,train,205 +C12H15NO5,train,18 +C12H15NO5S2,train,5 +C12H15NO6S,train,5 +C12H15NO6S2,train,13 +C12H15NO7S2,train,8 +C12H15NO8,train,20 +C12H16BNO5S,train,20 +C12H16BrN3O,train,8 +C12H16BrN3O2,train,13 +C12H16BrN3O4,train,10 +C12H16BrN3S,train,15 +C12H16BrN5,train,8 +C12H16BrN5O,train,14 +C12H16BrNO3,train,10 +C12H16Cl2N2O2S,train,13 +C12H16Cl2N4O,train,5 +C12H16ClF3N4,train,5 +C12H16ClFN2O2,train,13 +C12H16ClN3O,train,23 +C12H16ClN3O2,train,13 +C12H16ClN3O3,train,5 +C12H16ClN3O3S,train,53 +C12H16ClN5O2S,train,29 +C12H16ClNO3,train,5 +C12H16ClNO4,train,10 +C12H16ClNO4S2,train,5 +C12H16F2N2O2,train,27 +C12H16F2N2O3S,train,8 +C12H16F3N3O,train,18 +C12H16F3N3O2S,train,13 +C12H16F3N3O3,train,26 +C12H16F3N3OS,train,29 +C12H16N2O2,train,132 +C12H16N2O2S,train,10 +C12H16N2O3,train,100 +C12H16N2O3S,train,79 +C12H16N2O4,train,73 +C12H16N2O4S,train,38 +C12H16N2O4S2,train,52 +C12H16N2O5,train,10 +C12H16N2O5S,train,42 +C12H16N2O6S,train,5 +C12H16N3O2S+,train,5 +C12H16N4O2S,train,82 +C12H16N4O2S2,train,8 +C12H16N4O3S,train,38 +C12H16N4O4,train,18 +C12H16N4O4S,train,8 +C12H16N4OS,train,36 +C12H16N6O2,train,20 +C12H16N6O2S,train,34 +C12H16N6O4,train,6 +C12H16N8,train,21 +C12H16O4S2,train,15 +C12H16O5S,train,5 +C12H16O7,train,15 +C12H17BrN2O2S,train,28 +C12H17BrN2O3,train,5 +C12H17BrN4O,train,32 +C12H17BrN4O2,train,10 +C12H17ClN2O2S,train,10 +C12H17ClN2O3,train,5 +C12H17ClN2O3S,train,14 +C12H17ClN2O4S,train,18 +C12H17ClN4O2,train,5 +C12H17ClN4O2S,train,8 +C12H17ClN6O2,train,25 +C12H17F2N3O2,train,10 +C12H17F2NO3,train,8 +C12H17F3N2O3,train,10 +C12H17F3N4O,train,44 +C12H17F3N4O3,train,8 +C12H17F3N4O3S,train,8 +C12H17F3N4O4S,train,5 +C12H17FN4O2S,train,16 +C12H17IN6,train,13 +C12H17N3O3,train,220 +C12H17N3O4,train,36 +C12H17N3O4S,train,23 +C12H17N3O5S,train,13 +C12H17N3OS,train,8 +C12H17N3OS3,train,10 +C12H17N4OS+,train,28 +C12H17N5O,train,5 +C12H17N5O2,train,16 +C12H17N5O2S,train,31 +C12H17N5O3S,train,16 +C12H17N5O4,train,25 +C12H17N5O5,train,13 +C12H17N7O7S,train,10 +C12H17NO,train,21 +C12H17NO2,train,50 +C12H17NO2S,train,32 +C12H17NO3,train,154 +C12H17NO4S,train,38 +C12H17NO4S2,train,18 +C12H17NO5S,train,16 +C12H17NO5S2,train,31 +C12H17NO6S,train,39 +C12H18BrN3,train,8 +C12H18BrN3O,train,8 +C12H18ClN3O,train,13 +C12H18ClN3O2,train,13 +C12H18ClN7O,train,21 +C12H18ClNO,train,24 +C12H18ClNO2,train,10 +C12H18ClNO3S,train,5 +C12H18F2N4O3S,train,18 +C12H18F3N3O2,train,7 +C12H18FN3O,train,8 +C12H18FN3O2S,train,8 +C12H18FNO4,train,8 +C12H18N2O2S,train,37 +C12H18N2O2S2,train,5 +C12H18N2O3S,train,113 +C12H18N2O4,train,28 +C12H18N2O4S,train,31 +C12H18N2O5,train,8 +C12H18N2O5S,train,15 +C12H18N2O5S2,train,15 +C12H18N2O7S2,train,5 +C12H18N4O2,train,96 +C12H18N4O2S,train,5 +C12H18N4O2S3,train,15 +C12H18N4O3,train,20 +C12H18N4O3S,train,20 +C12H18N4O4PS+,train,10 +C12H18N4O4S,train,20 +C12H18N6O,train,73 +C12H18N6O2S,train,76 +C12H18N6O3,train,5 +C12H18N8S,train,8 +C12H18O11,train,12 +C12H18O3,train,5 +C12H18O4,train,13 +C12H19BrN2O2S,train,8 +C12H19Cl3O8,train,13 +C12H19F2N5O,train,8 +C12H19F2NO4,train,8 +C12H19F3N2O2S,train,5 +C12H19F3N2O4,train,18 +C12H19F3N4O2S,train,12 +C12H19FN4O2S,train,8 +C12H19N2O2+,train,22 +C12H19N3O2,train,23 +C12H19N3O2S,train,50 +C12H19N3O2S2,train,16 +C12H19N3O3,train,21 +C12H19N3O3S,train,25 +C12H19N3O4S,train,24 +C12H19N3O4S2,train,16 +C12H19N3OS,train,13 +C12H19N4O7P2S+,train,8 +C12H19N5O2,train,9 +C12H19N5O2S,train,18 +C12H19N5O3,train,28 +C12H19N5O3S,train,13 +C12H19N5O4S,train,8 +C12H19N5S,train,5 +C12H19N7,train,7 +C12H19NO2,train,26 +C12H19NO3,train,81 +C12H19NO3S,train,23 +C12H19NO4,train,4 +C12H19NO4S,train,33 +C12H19NO5,train,9 +C12H20Cl4N2O2,train,19 +C12H20F2N2O3S,train,17 +C12H20F2N2O4,train,8 +C12H20F3N3O3,train,5 +C12H20N2O3S2,train,10 +C12H20N2O4S,train,8 +C12H20N2O5,train,15 +C12H20N4O2,train,60 +C12H20N4O2S,train,18 +C12H20N4O2S2,train,8 +C12H20N4O3,train,51 +C12H20N4O3S,train,52 +C12H20N4O4S,train,26 +C12H20N4O6S,train,34 +C12H20N4O7,train,15 +C12H20N4OS,train,8 +C12H20N8S,train,44 +C12H20O4,train,20 +C12H20O5,train,10 +C12H20O7,train,13 +C12H21ClN6O,train,26 +C12H21F3N2O4S,train,18 +C12H21N,train,24 +C12H21N3O2,train,19 +C12H21N3O2S,train,8 +C12H21N3O3,train,7 +C12H21N3O3S,train,21 +C12H21N3O5S3,train,34 +C12H21N3OS,train,26 +C12H21N5O,train,29 +C12H21N5O2,train,8 +C12H21N5O2S2,train,31 +C12H21N5O3S,train,29 +C12H21NO3,train,47 +C12H21NO4,train,27 +C12H21NO5,train,33 +C12H21NO6,train,5 +C12H22N2O2,train,26 +C12H22N2O3,train,8 +C12H22N2O3S,train,13 +C12H22N2O4,train,73 +C12H22N2O4S,train,22 +C12H22N2O5S,train,18 +C12H22N4O2,train,14 +C12H22N4O3,train,5 +C12H22N4O3S,train,8 +C12H22NO4+,train,8 +C12H22O11,train,318 +C12H22O12,train,5 +C12H22O4,train,28 +C12H22O6,train,8 +C12H22O7,train,4 +C12H23N3O3S,train,5 +C12H23N3O3S2,train,10 +C12H23N5O2S,train,13 +C12H23N5O3,train,18 +C12H23NO10S3,train,8 +C12H23NO2,train,13 +C12H23NO5,train,5 +C12H23O4P,train,12 +C12H24N2O3S,train,15 +C12H24N2O4,train,9 +C12H24N2O7,train,10 +C12H24N4O4S,train,18 +C12H24NO4+,train,45 +C12H24O11,train,91 +C12H24O3,train,3 +C12H24O5S,train,5 +C12H25N3O2,train,32 +C12H25N3O4S2,train,21 +C12H26N6O3,train,10 +C12H27O4P,train,7 +C12H4Cl2F6N4OS,train,26 +C12H6BrN5OS,train,10 +C12H6BrN5S2,train,2 +C12H6Cl2N2O2S,train,13 +C12H6Cl2N2OS2,train,16 +C12H6Cl4O2S,train,13 +C12H6Cl4O3S,train,5 +C12H6ClF3N4O3,train,9 +C12H6ClFN4O3,train,8 +C12H6ClN5O5,train,8 +C12H6F3N5OS,train,16 +C12H6F3N5S,train,28 +C12H7Br2N,train,15 +C12H7BrN2OS2,train,16 +C12H7Cl2N3O2S,train,5 +C12H7Cl2N3OS,train,18 +C12H7Cl2N5O,train,5 +C12H7Cl3O2,train,3 +C12H7ClF3N3S,train,5 +C12H7ClIN3O2S,train,5 +C12H7ClN2O3S2,train,8 +C12H7F3N2O3,train,8 +C12H7IN2O,train,6 +C12H7N3O2S,train,5 +C12H7N5O9,train,8 +C12H7NO2S,train,12 +C12H8BrClO2S,train,5 +C12H8BrN3O2S,train,5 +C12H8BrN3O3,train,10 +C12H8BrNO2S,train,19 +C12H8Cl2O3S2,train,8 +C12H8ClF3N2OS,train,5 +C12H8ClFN6O,train,5 +C12H8ClN3O3,train,13 +C12H8ClN3O4,train,8 +C12H8ClN3OS3,train,4 +C12H8ClNO2,train,13 +C12H8ClNO3,train,30 +C12H8ClNO3S,train,13 +C12H8F3N5S,train,5 +C12H8F3NO2S,train,13 +C12H8F3NO3,train,21 +C12H8FIN2O2,train,10 +C12H8FNO2,train,10 +C12H8FNO3,train,70 +C12H8FNO3S,train,13 +C12H8FNO4,train,8 +C12H8I+,train,8 +C12H8N2,train,39 +C12H8N2O,train,13 +C12H8N2O2,train,8 +C12H8N4O2S2,train,13 +C12H8N4O6S,train,5 +C12H8O4,train,18 +C12H9BrClN3S,train,5 +C12H9BrN2O2S4,train,13 +C12H9BrN2O4S,train,8 +C12H9BrN2OS2,train,5 +C12H9BrN4O,train,5 +C12H9BrN4O2,train,10 +C12H9BrN4OS3,train,10 +C12H9BrN4S,train,5 +C12H9Cl2N5O,train,13 +C12H9Cl2N5O3,train,5 +C12H9Cl2N5S,train,16 +C12H9Cl3N2OS,train,5 +C12H9ClFN3O3,train,5 +C12H9ClFN5S,train,13 +C12H9ClN2O,train,8 +C12H9ClN2O3,train,5 +C12H9ClN2O4,train,8 +C12H9ClN2O4S4,train,8 +C12H9ClN2O5S,train,5 +C12H9F2NO4S2,train,8 +C12H9F3N2O2,train,89 +C12H9F3N4O3,train,13 +C12H9F3N4OS,train,16 +C12H9F3N6O,train,29 +C12H9F3N6S,train,8 +C12H9F4N3,train,21 +C12H9F5N4O2,train,5 +C12H9F6NO2,train,22 +C12H9FN2O2,train,5 +C12H9FN2O3S,train,15 +C12H9IN2O,train,21 +C12H9IN2O2S,train,8 +C12H9IO5,train,13 +C12H9N3O,train,23 +C12H9N3O2,train,16 +C12H9N3O2S,train,24 +C12H9N3O2S2,train,4 +C12H9N3O3,train,13 +C12H9N3O5S,train,8 +C12H9N5O2S,train,10 +C12H9N5O3S,train,5 +C12H9NO,train,14 +C12H9NO2,train,19 +C12H9NO2S,train,10 +C12H9NO3,train,98 +C12H9NO3S,train,50 +C12H9NO5S2,train,8 +C12H9NO6S2,train,5 +C12H9NS,train,12 +C13H10BrClN2O3S,train,5 +C13H10BrClN4O,train,10 +C13H10BrFN4,train,5 +C13H10BrN3,train,21 +C13H10BrN3O,train,26 +C13H10BrN3O2,train,10 +C13H10BrN3O4,train,5 +C13H10BrN3OS,train,13 +C13H10BrN5,train,8 +C13H10Cl2N2O3S,train,23 +C13H10Cl2N2O4S,train,8 +C13H10Cl2N4O,train,33 +C13H10Cl2N4O2,train,29 +C13H10Cl2N4OS,train,5 +C13H10Cl2N4S,train,5 +C13H10Cl2N6O3,train,10 +C13H10Cl2O2,train,5 +C13H10Cl3N3O,train,5 +C13H10Cl3N3O2,train,10 +C13H10ClF2N3O4,train,8 +C13H10ClN3O4S2,train,26 +C13H10ClN3OS2,train,8 +C13H10ClN3OS3,train,8 +C13H10ClN5O2,train,29 +C13H10ClN5OS,train,18 +C13H10ClN5S,train,13 +C13H10ClNO3,train,13 +C13H10ClNO4,train,27 +C13H10ClNO4S,train,8 +C13H10F2N2O2,train,27 +C13H10F3N3O,train,8 +C13H10F3N5,train,25 +C13H10F3N5O,train,9 +C13H10F4N4O,train,8 +C13H10F5N3,train,13 +C13H10F6N2O3,train,5 +C13H10FN3,train,13 +C13H10FNO3S2,train,13 +C13H10IN3OS,train,13 +C13H10N2,train,13 +C13H10N2O,train,13 +C13H10N2O2,train,10 +C13H10N2O2S,train,5 +C13H10N2O3S,train,27 +C13H10N2O5,train,8 +C13H10N4O3,train,5 +C13H10N4O3S,train,16 +C13H10N4OS2,train,5 +C13H10N4S2,train,26 +C13H10N6S2,train,5 +C13H10N8S,train,21 +C13H10O3,train,4 +C13H10O4,train,11 +C13H10O6,train,5 +C13H11BrClNO2,train,1 +C13H11BrFN3O,train,5 +C13H11BrFNO2,train,5 +C13H11BrN2O2S,train,30 +C13H11BrN2O3,train,19 +C13H11BrN2O5S,train,8 +C13H11Cl2N3O2,train,13 +C13H11Cl2N3O2S,train,22 +C13H11Cl2N5,train,10 +C13H11Cl2N5O,train,18 +C13H11Cl2N7OS3,train,8 +C13H11Cl2NO2S,train,5 +C13H11ClF3N5,train,8 +C13H11ClFN5O,train,5 +C13H11ClN2O2,train,41 +C13H11ClN2O2S2,train,16 +C13H11ClN2O3S,train,39 +C13H11ClN2O4S,train,13 +C13H11ClN4O2S,train,16 +C13H11ClN4OS,train,37 +C13H11ClN4S2,train,30 +C13H11ClN6OS,train,45 +C13H11ClO,train,2 +C13H11F2NO2S,train,21 +C13H11F2NO3,train,5 +C13H11F2NO4S2,train,13 +C13H11F3N2O2,train,5 +C13H11F3N2O3,train,5 +C13H11F3N4O2,train,13 +C13H11F3N4O3,train,26 +C13H11F3N4OS,train,23 +C13H11F3N4S,train,13 +C13H11F3N6O,train,36 +C13H11F3N6O2S,train,16 +C13H11F4N3O,train,71 +C13H11F4N5,train,12 +C13H11F6N3O5,train,13 +C13H11FIN3O2,train,23 +C13H11FN2O2,train,26 +C13H11FN2O5S,train,8 +C13H11FN4O2S,train,40 +C13H11FN6O,train,5 +C13H11FN6O2S,train,18 +C13H11IN2O,train,8 +C13H11IN2O3,train,10 +C13H11N2+,train,6 +C13H11N3,train,30 +C13H11N3O,train,5 +C13H11N3O2,train,13 +C13H11N3O2S2,train,21 +C13H11N3O6S2,train,10 +C13H11N3OS,train,29 +C13H11N3S2,train,26 +C13H11N5O2,train,18 +C13H11N5O2S,train,39 +C13H11N5O2S2,train,5 +C13H11N5OS2,train,8 +C13H11N7O,train,20 +C13H11NO2,train,60 +C13H11NO2S,train,13 +C13H11NO3,train,135 +C13H11NO5,train,21 +C13H11NO5S2,train,5 +C13H12BrN3O,train,23 +C13H12BrN3O2,train,28 +C13H12BrN3O2S,train,13 +C13H12BrN3O2S2,train,16 +C13H12BrN3O3,train,39 +C13H12BrN3OS,train,15 +C13H12BrN5,train,62 +C13H12BrNOS,train,20 +C13H12BrNOS2,train,5 +C13H12Cl2N2O2,train,5 +C13H12Cl2N4,train,5 +C13H12ClF3N2O,train,7 +C13H12ClF3N4,train,8 +C13H12ClF3N4O2S2,train,10 +C13H12ClN3O2,train,15 +C13H12ClN3O4S,train,13 +C13H12ClN5O3,train,10 +C13H12ClN5OS,train,5 +C13H12ClN5S,train,8 +C13H12ClNO3,train,50 +C13H12ClNOS2,train,8 +C13H12F2N2O2,train,12 +C13H12F2N2O2S2,train,5 +C13H12F2N2O4S,train,13 +C13H12F2N4O,train,5 +C13H12F2N4OS,train,13 +C13H12F2N6O,train,49 +C13H12F3N3O,train,13 +C13H12F3N3O2S,train,10 +C13H12F3N3O3S,train,5 +C13H12F3N3OS,train,28 +C13H12F3N5O2,train,19 +C13H12F3N5OS,train,51 +C13H12F3N5S,train,13 +C13H12F3N7,train,13 +C13H12F3NO2S,train,5 +C13H12F3NO3S,train,8 +C13H12F3NOS2,train,8 +C13H12F4N2O2,train,18 +C13H12F4N4O2,train,15 +C13H12F4N6,train,8 +C13H12FN3O2,train,18 +C13H12FN3O3S,train,27 +C13H12FN5,train,18 +C13H12FN5O,train,10 +C13H12FN5S,train,13 +C13H12FN5S2,train,5 +C13H12FNO2S,train,13 +C13H12FNO3S,train,13 +C13H12FNO3S2,train,21 +C13H12FNO5S,train,13 +C13H12IN5O2S,train,13 +C13H12INO2,train,5 +C13H12N2O,train,23 +C13H12N2O2,train,137 +C13H12N2O3S,train,54 +C13H12N2O3S2,train,23 +C13H12N2O4,train,43 +C13H12N2O5S,train,42 +C13H12N2O6,train,16 +C13H12N2O6S,train,13 +C13H12N4,train,11 +C13H12N4O2,train,46 +C13H12N4O2S,train,13 +C13H12N4O2S2,train,8 +C13H12N4O3S,train,23 +C13H12N4OS2,train,28 +C13H12N4S,train,16 +C13H12N6O2,train,13 +C13H12N6O2S,train,33 +C13H12N6O3S,train,16 +C13H12N6OS,train,10 +C13H12N6OS2,train,13 +C13H12O3,train,51 +C13H12O4S,train,5 +C13H12O6,train,20 +C13H12O9,train,5 +C13H13BrN2O2,train,18 +C13H13BrN2O2S,train,36 +C13H13BrN2O3,train,30 +C13H13BrN2OS,train,19 +C13H13BrN4O,train,62 +C13H13BrN4O2,train,21 +C13H13BrN6,train,8 +C13H13Cl2N3O,train,19 +C13H13Cl2N3O2S,train,13 +C13H13Cl2N5O,train,10 +C13H13Cl2NO3,train,18 +C13H13Cl2NOS,train,16 +C13H13ClF2N2O3,train,13 +C13H13ClF3N3O2,train,8 +C13H13ClF3NO3S,train,7 +C13H13ClFN5OS,train,16 +C13H13ClFNO3,train,114 +C13H13ClN2O,train,21 +C13H13ClN2O3,train,26 +C13H13ClN2O3S,train,29 +C13H13ClN2O3S2,train,10 +C13H13ClN2O4,train,15 +C13H13ClN4O,train,5 +C13H13ClN4O2,train,5 +C13H13ClN4O2S,train,8 +C13H13ClN4O3,train,13 +C13H13ClN4OS,train,21 +C13H13ClO6,train,5 +C13H13F2N3O,train,26 +C13H13F2N3OS,train,16 +C13H13F2N5S,train,39 +C13H13F2N6O4P,train,32 +C13H13F2NO3,train,18 +C13H13F3N2O2S,train,16 +C13H13F3N2O3,train,23 +C13H13F3N2O3S,train,18 +C13H13F3N2OS,train,15 +C13H13F3N4O,train,51 +C13H13F3N4O2,train,31 +C13H13F3N4O2S,train,59 +C13H13F3N4O4,train,5 +C13H13F3N4OS,train,5 +C13H13F3N6,train,25 +C13H13F3N6O,train,8 +C13H13F3O3,train,16 +C13H13F3O4,train,8 +C13H13F4N5O,train,18 +C13H13F6N,train,8 +C13H13FN2O2,train,28 +C13H13FN2O2S2,train,13 +C13H13FN2O3,train,13 +C13H13FN4O,train,23 +C13H13FN4O3,train,23 +C13H13FN6S,train,8 +C13H13FN8,train,9 +C13H13N3,train,23 +C13H13N3O2,train,47 +C13H13N3O2S,train,8 +C13H13N3O2S2,train,38 +C13H13N3O3,train,101 +C13H13N3O3S,train,10 +C13H13N3O3S2,train,60 +C13H13N3O4,train,43 +C13H13N3O4S,train,26 +C13H13N3O5,train,16 +C13H13N3OS,train,18 +C13H13N3S,train,4 +C13H13N5O,train,5 +C13H13N5O2,train,18 +C13H13N5O2S2,train,13 +C13H13N5O3,train,13 +C13H13N5O3S,train,29 +C13H13N7O2S,train,10 +C13H13N7S2,train,8 +C13H13NO2,train,29 +C13H13NO3,train,65 +C13H13NO4S,train,18 +C13H13NO5,train,5 +C13H13NO6S2,train,8 +C13H14BrN3O,train,94 +C13H14BrN3O2,train,55 +C13H14BrN3O3,train,21 +C13H14BrN3OS,train,69 +C13H14BrN5O,train,18 +C13H14BrN7,train,19 +C13H14BrNO,train,5 +C13H14BrNS2,train,8 +C13H14Cl2N2O3,train,4 +C13H14Cl2N4O2,train,15 +C13H14Cl2N4OS,train,16 +C13H14Cl2O3,train,9 +C13H14Cl3N7O4,train,15 +C13H14ClFN4S,train,8 +C13H14ClN3O2,train,10 +C13H14ClN3O2S,train,27 +C13H14ClN3O2S2,train,8 +C13H14ClN3O4S,train,10 +C13H14ClN5OS,train,34 +C13H14ClN7O,train,23 +C13H14ClNO3,train,77 +C13H14ClNO3S,train,5 +C13H14ClNO6S,train,5 +C13H14F2N2O3,train,8 +C13H14F2N2O4,train,18 +C13H14F2N2S2,train,6 +C13H14F2N4O,train,8 +C13H14F2N4O3S,train,20 +C13H14F2N4OS,train,23 +C13H14F2N4S,train,13 +C13H14F3N3,train,8 +C13H14F3N3O3S,train,24 +C13H14F3N3S,train,34 +C13H14F3N5O,train,50 +C13H14F3N5O2,train,26 +C13H14F3N5OS,train,24 +C13H14F3N5S,train,8 +C13H14F3N7O,train,13 +C13H14F3NO3,train,38 +C13H14FN3O2S,train,8 +C13H14FN3O3,train,14 +C13H14FN3O3S,train,21 +C13H14FN5O2,train,21 +C13H14FN5O3S,train,13 +C13H14FNO3,train,94 +C13H14FNO3S2,train,10 +C13H14FNO4,train,31 +C13H14N2,train,36 +C13H14N2O,train,11 +C13H14N2O2,train,121 +C13H14N2O2S,train,61 +C13H14N2O3,train,39 +C13H14N2O3S,train,26 +C13H14N2O3S2,train,29 +C13H14N2O4,train,5 +C13H14N2O4S2,train,20 +C13H14N2O5S,train,16 +C13H14N4O,train,5 +C13H14N4O2,train,44 +C13H14N4O2S,train,36 +C13H14N4O3S2,train,49 +C13H14N4O4,train,39 +C13H14N4OS,train,49 +C13H14N4OS2,train,5 +C13H14N4S,train,8 +C13H14N6O,train,5 +C13H14N6O2S,train,36 +C13H14N6OS2,train,28 +C13H14N6S,train,8 +C13H14N8O2,train,10 +C13H14NOS+,train,24 +C13H14O2,train,5 +C13H14O4,train,31 +C13H14O6,train,8 +C13H14O9,train,8 +C13H15BrFN3O,train,8 +C13H15BrFN5,train,8 +C13H15BrFNO3,train,18 +C13H15BrFNO3S,train,8 +C13H15BrN2,train,10 +C13H15BrN2O2S,train,5 +C13H15BrN2O2S2,train,13 +C13H15BrN2O3,train,10 +C13H15BrN4,train,13 +C13H15BrN4O2,train,52 +C13H15BrO4,train,8 +C13H15Cl2N3,train,5 +C13H15Cl2N5O2,train,5 +C13H15ClFNO4,train,13 +C13H15ClFNO4S,train,18 +C13H15ClN2O,train,8 +C13H15ClN2O3,train,13 +C13H15ClN2O4S,train,10 +C13H15ClN2O5S,train,13 +C13H15ClN4O,train,46 +C13H15ClN4O5,train,5 +C13H15ClN4O5S,train,29 +C13H15ClN6OS,train,13 +C13H15F2N3O2S,train,13 +C13H15F2NO2,train,13 +C13H15F2NO3,train,8 +C13H15F2NO3S,train,24 +C13H15F2NO4,train,16 +C13H15F3N2O,train,5 +C13H15F3N2O2,train,31 +C13H15F3N2O3S,train,23 +C13H15F3N2O4S,train,13 +C13H15F3N4O,train,21 +C13H15F3N4O2,train,27 +C13H15F3N4O2S,train,21 +C13H15F3N6O,train,29 +C13H15FN2O3,train,40 +C13H15FN4O,train,5 +C13H15FN4O2,train,13 +C13H15FN4O2S,train,22 +C13H15FO3,train,16 +C13H15N3O2,train,77 +C13H15N3O2S,train,76 +C13H15N3O3,train,50 +C13H15N3O3S,train,36 +C13H15N3O4,train,34 +C13H15N3O4S,train,76 +C13H15N3O5,train,27 +C13H15N3O5S,train,18 +C13H15N3OS2,train,8 +C13H15N5O,train,10 +C13H15N5O2,train,39 +C13H15N5O2S,train,18 +C13H15N5O3,train,23 +C13H15N5O3S,train,47 +C13H15N5OS,train,31 +C13H15N5S2,train,13 +C13H15N7,train,5 +C13H15N7S,train,13 +C13H15NO,train,21 +C13H15NO2,train,61 +C13H15NO2S,train,16 +C13H15NO2S3,train,5 +C13H15NO3,train,459 +C13H15NO3S,train,16 +C13H15NO4,train,95 +C13H15NO4S,train,22 +C13H15NO5,train,63 +C13H15NO5S,train,10 +C13H15NO6,train,9 +C13H15NO6S,train,10 +C13H16BrN3O3,train,5 +C13H16BrN5O,train,23 +C13H16BrNO,train,10 +C13H16BrNO2S,train,5 +C13H16BrNO4,train,23 +C13H16BrNOS,train,5 +C13H16Cl2N2O3,train,5 +C13H16Cl2N2O3S,train,25 +C13H16Cl2N2S,train,8 +C13H16ClF3N2O,train,5 +C13H16ClFN2O4S,train,13 +C13H16ClN3O,train,16 +C13H16ClN3O3,train,10 +C13H16ClN5O2,train,23 +C13H16ClN5OS,train,18 +C13H16ClNO2,train,39 +C13H16ClNO4,train,9 +C13H16ClNO5,train,12 +C13H16ClNO5S,train,10 +C13H16F2N2O2,train,8 +C13H16F2N2O3S,train,13 +C13H16F2N4O,train,24 +C13H16F2N6O,train,8 +C13H16F3N3O2,train,45 +C13H16F3N3O3,train,18 +C13H16F3N5O,train,37 +C13H16F3N5O2,train,47 +C13H16F3N7O,train,8 +C13H16F3NO,train,8 +C13H16F3NO2,train,8 +C13H16F3NO5S,train,5 +C13H16F4N4O2,train,16 +C13H16FNO2,train,13 +C13H16FNO4,train,23 +C13H16FNO4S,train,8 +C13H16FNO5S,train,34 +C13H16INO2,train,8 +C13H16N2,train,68 +C13H16N2O2,train,36 +C13H16N2O2S,train,15 +C13H16N2O2S2,train,8 +C13H16N2O3,train,70 +C13H16N2O3S2,train,13 +C13H16N2O4,train,157 +C13H16N2O4S2,train,10 +C13H16N2O5S,train,36 +C13H16N2O6,train,5 +C13H16N2O6S,train,16 +C13H16N2O7S,train,13 +C13H16N4O,train,29 +C13H16N4O2,train,108 +C13H16N4O2S,train,85 +C13H16N4O2S2,train,13 +C13H16N4O3,train,8 +C13H16N4O3S,train,65 +C13H16N4O4,train,28 +C13H16N4O4S,train,23 +C13H16N4O5,train,10 +C13H16N4O5S2,train,26 +C13H16N4O6,train,5 +C13H16N4OS,train,16 +C13H16N6O3,train,23 +C13H16N6O4,train,12 +C13H16N6OS,train,8 +C13H16N6S,train,8 +C13H16NO4S+,train,10 +C13H16O3,train,8 +C13H16O5,train,15 +C13H16O6,train,5 +C13H16O8,train,10 +C13H16O9,train,18 +C13H17BN2O3,train,5 +C13H17BrN2O2,train,8 +C13H17BrN2O4,train,23 +C13H17BrN4O,train,16 +C13H17BrN4S,train,5 +C13H17Cl2N3OS,train,24 +C13H17Cl2NO2,train,21 +C13H17Cl2NO2S,train,4 +C13H17Cl2NO3S,train,10 +C13H17ClFNO3S,train,24 +C13H17ClN2O,train,21 +C13H17ClN2O2S,train,23 +C13H17ClN2O3,train,13 +C13H17ClN2O3S,train,54 +C13H17ClN2O6S2,train,13 +C13H17ClN4O2S,train,21 +C13H17F2N3OS,train,22 +C13H17F2NO4S,train,8 +C13H17F3N2O2S,train,5 +C13H17F3N2OS,train,13 +C13H17F3N4O,train,12 +C13H17F3N4O2,train,51 +C13H17FN2O2,train,13 +C13H17FN2O2S2,train,5 +C13H17FN2O3S,train,34 +C13H17FN2O4S,train,21 +C13H17FN4O2S,train,8 +C13H17FN6O2S,train,5 +C13H17IN2O,train,16 +C13H17N3O2,train,52 +C13H17N3O2S,train,16 +C13H17N3O2S2,train,13 +C13H17N3O2S3,train,30 +C13H17N3O3,train,128 +C13H17N3O3S,train,32 +C13H17N3O3S2,train,58 +C13H17N3O4S,train,62 +C13H17N3O5S,train,30 +C13H17N3OS,train,39 +C13H17N3OS3,train,5 +C13H17N5O,train,88 +C13H17N5O2,train,60 +C13H17N5O2S,train,105 +C13H17N5O5S,train,15 +C13H17N5O6,train,13 +C13H17N5OS,train,27 +C13H17N7O2,train,5 +C13H17NO,train,13 +C13H17NO2S,train,8 +C13H17NO3,train,71 +C13H17NO3S,train,56 +C13H17NO4,train,172 +C13H17NO4S,train,251 +C13H17NO5,train,10 +C13H17NO5S,train,42 +C13H17NO5S2,train,5 +C13H17NO6S,train,5 +C13H17NO8,train,5 +C13H18Br2N2O,train,17 +C13H18BrN3O3,train,5 +C13H18BrN3OS,train,8 +C13H18BrN5O,train,13 +C13H18BrN5O2S,train,8 +C13H18Cl2N2,train,8 +C13H18ClN3O,train,5 +C13H18ClN3O2S,train,17 +C13H18ClN3O3,train,8 +C13H18ClN3O4S,train,12 +C13H18ClN7O7S,train,13 +C13H18ClNO2,train,41 +C13H18ClNO3,train,18 +C13H18ClNO3S,train,5 +C13H18ClNO4S,train,20 +C13H18ClNO5S,train,8 +C13H18F2N2O2,train,8 +C13H18F2N2O3S,train,28 +C13H18F2N4O2,train,8 +C13H18F2N4O2S,train,8 +C13H18F2N4O3,train,13 +C13H18F2N4OS,train,25 +C13H18F3N3,train,8 +C13H18F3N3O2,train,21 +C13H18F3N3O2S,train,8 +C13H18F3N3O3,train,7 +C13H18F3N3O3S,train,16 +C13H18F3N3OS,train,26 +C13H18F3N5O,train,13 +C13H18F3NO3,train,21 +C13H18FNO4S,train,26 +C13H18IN3,train,8 +C13H18IN5O,train,16 +C13H18N2O,train,28 +C13H18N2O2,train,45 +C13H18N2O2S,train,5 +C13H18N2O3,train,118 +C13H18N2O3S,train,31 +C13H18N2O4,train,49 +C13H18N2O4S,train,79 +C13H18N2O5S,train,83 +C13H18N2O5S2,train,22 +C13H18N3OS+,train,5 +C13H18N4O2,train,106 +C13H18N4O2S,train,52 +C13H18N4O2S2,train,23 +C13H18N4O3,train,107 +C13H18N4O4,train,15 +C13H18N4OS,train,32 +C13H18N4OS2,train,8 +C13H18N6,train,7 +C13H18N6O,train,29 +C13H18N6O2,train,8 +C13H18N6O3S,train,26 +C13H18N6OS,train,16 +C13H18N6S,train,5 +C13H18N6S2,train,24 +C13H18O3,train,5 +C13H18O4,train,13 +C13H18O5,train,21 +C13H18O6,train,4 +C13H18O7,train,69 +C13H19BrFN3O2S,train,5 +C13H19BrN2O2,train,5 +C13H19BrN2O2S,train,8 +C13H19BrN2O3S,train,8 +C13H19BrN2O5S,train,10 +C13H19BrN2OS,train,8 +C13H19BrN4O,train,36 +C13H19BrN4O2,train,5 +C13H19ClN2O2,train,16 +C13H19ClN2O2S,train,31 +C13H19ClN4O,train,25 +C13H19ClN4O2,train,15 +C13H19F2N3O4S,train,15 +C13H19F3N4,train,8 +C13H19F3N4O,train,49 +C13H19F3N4O3S,train,21 +C13H19FN2O2S,train,8 +C13H19FN2O3S,train,8 +C13H19FN2O4S2,train,23 +C13H19FN4O,train,8 +C13H19FN4O2S,train,8 +C13H19N3O2S2,train,18 +C13H19N3O3,train,234 +C13H19N3O3S,train,21 +C13H19N3O3S2,train,31 +C13H19N3O4,train,13 +C13H19N3O4S,train,45 +C13H19N3OS,train,39 +C13H19N5,train,84 +C13H19N5O2,train,8 +C13H19N5O2S,train,44 +C13H19N5O3S,train,24 +C13H19N5OS,train,33 +C13H19NO,train,21 +C13H19NO2,train,28 +C13H19NO2S,train,21 +C13H19NO4,train,40 +C13H19NO4S,train,23 +C13H19NO4S2,train,8 +C13H19NO5,train,16 +C13H19NO5S2,train,10 +C13H19NOS,train,8 +C13H19O4P,train,13 +C13H20BrN3O,train,13 +C13H20BrN5S,train,5 +C13H20BrNO2,train,13 +C13H20Cl2N2,train,5 +C13H20ClN3O2S,train,10 +C13H20ClN3O3S,train,5 +C13H20ClNO3,train,10 +C13H20F2N2O,train,8 +C13H20F2N4O,train,5 +C13H20F3N3OS,train,8 +C13H20N2O,train,16 +C13H20N2O2,train,32 +C13H20N2O2S,train,74 +C13H20N2O2S2,train,8 +C13H20N2O3,train,62 +C13H20N2O3S2,train,40 +C13H20N2O4S2,train,49 +C13H20N2O5,train,22 +C13H20N2O5S,train,43 +C13H20N2O5S2,train,31 +C13H20N2O6S,train,21 +C13H20N4O2,train,178 +C13H20N4O2S,train,25 +C13H20N4O2S2,train,38 +C13H20N4O3,train,32 +C13H20N4O3S,train,110 +C13H20N4O4S,train,34 +C13H20N4OS,train,8 +C13H20N6O2S,train,42 +C13H21F2NO3S,train,18 +C13H21F3N2O3S,train,20 +C13H21N3O,train,24 +C13H21N3O2,train,123 +C13H21N3O2S,train,16 +C13H21N3O2S2,train,13 +C13H21N3O3,train,43 +C13H21N3O3S,train,16 +C13H21N3O3S2,train,29 +C13H21N3O4,train,24 +C13H21N3O4S,train,93 +C13H21N3O5S,train,10 +C13H21N3OS,train,8 +C13H21N5O,train,55 +C13H21N5O2,train,5 +C13H21N5O2S,train,18 +C13H21N5O3,train,31 +C13H21N5O3S,train,33 +C13H21N5O4,train,24 +C13H21N5O7S,train,10 +C13H21N7O,train,8 +C13H21N7O2,train,5 +C13H21NO3,train,103 +C13H21NO4,train,120 +C13H21NO5,train,6 +C13H21NO6S,train,16 +C13H22F3N3O2,train,19 +C13H22FNO4,train,5 +C13H22N2O2S2,train,8 +C13H22N2O3,train,108 +C13H22N2O4,train,18 +C13H22N2O4S,train,54 +C13H22N4O,train,79 +C13H22N4O2,train,97 +C13H22N4O2S,train,8 +C13H22N4O2S2,train,8 +C13H22N4O3,train,13 +C13H22N4O3S,train,66 +C13H22N4O4S,train,58 +C13H22N6,train,8 +C13H22N6O2S,train,14 +C13H22N6O7,train,15 +C13H22N6S,train,13 +C13H22O4,train,9 +C13H22O6,train,19 +C13H23N3O2,train,13 +C13H23N3O3,train,8 +C13H23N3O3S,train,45 +C13H23N5O2S,train,13 +C13H23NO4,train,94 +C13H23NO4S,train,13 +C13H23NO5S,train,13 +C13H23NO6,train,13 +C13H23NO6S,train,8 +C13H24N2O11,train,13 +C13H24N2O2,train,21 +C13H24N2O3,train,39 +C13H24N2O3S,train,25 +C13H24N2O3S2,train,16 +C13H24N2O4,train,16 +C13H24N2O4S,train,62 +C13H24N4O2,train,5 +C13H24N4O3,train,35 +C13H24O4,train,8 +C13H24O5,train,20 +C13H24O6,train,8 +C13H25N3O2,train,8 +C13H25N3O2S,train,8 +C13H25N3O3S,train,8 +C13H25N3O4S,train,43 +C13H25N5O2S,train,41 +C13H25NO3S,train,8 +C13H26N2O3S,train,13 +C13H26N2O4,train,33 +C13H26N4O3S,train,13 +C13H26NO4+,train,8 +C13H27N3O2,train,8 +C13H4Cl2F6N4O4,train,8 +C13H5F3N4O5,train,8 +C13H6Cl5NO3,train,8 +C13H6F3N5S,train,5 +C13H7BrN4OS,train,10 +C13H7BrO2S,train,16 +C13H7Cl2NO2S,train,5 +C13H7ClF3N5,train,13 +C13H7ClN2O4S,train,16 +C13H7ClN6S,train,5 +C13H7F3INO2,train,8 +C13H7F3N6S2,train,5 +C13H7F6NOS,train,8 +C13H8BrClN2,train,36 +C13H8BrClN2O3S2,train,5 +C13H8BrN3O2,train,18 +C13H8BrNO3,train,20 +C13H8Cl2N2,train,8 +C13H8Cl2N2OS,train,28 +C13H8Cl2N4O2,train,7 +C13H8Cl2N4OS,train,13 +C13H8Cl2O4S,train,5 +C13H8ClN3O2,train,17 +C13H8ClN5O,train,8 +C13H8F2N2O4S,train,8 +C13H8F2N2OS,train,16 +C13H8F2O3,train,13 +C13H8F3N3O2S,train,9 +C13H8F3N3O3,train,10 +C13H8F3N3S2,train,16 +C13H8F3N5OS,train,13 +C13H8FN3O3S,train,13 +C13H8FN5OS,train,8 +C13H8N2O3,train,11 +C13H8N2O3S,train,17 +C13H8N2OS,train,5 +C13H8N4OS,train,10 +C13H8N6,train,29 +C13H8O2,train,5 +C13H8O3,train,9 +C13H8O5,train,16 +C13H8O8,train,5 +C13H9BrClNO2,train,8 +C13H9BrN2O2,train,5 +C13H9BrN2O2S,train,5 +C13H9BrN2O3,train,8 +C13H9BrN2O4,train,5 +C13H9BrN2S,train,5 +C13H9BrN4O3,train,8 +C13H9BrN4S,train,29 +C13H9BrN6O2,train,10 +C13H9Cl2F2N3O2,train,10 +C13H9Cl2N3O2,train,11 +C13H9Cl2N3O2S,train,26 +C13H9Cl2N3OS,train,5 +C13H9Cl2N5,train,5 +C13H9Cl2N5O,train,31 +C13H9Cl2N5O2,train,13 +C13H9Cl2NO2S,train,25 +C13H9Cl3N2O,train,24 +C13H9ClFN5O,train,21 +C13H9ClN2O3,train,10 +C13H9ClN2O3S,train,5 +C13H9ClN2OS2,train,46 +C13H9ClN2S2,train,5 +C13H9ClN4O2,train,10 +C13H9ClN4OS,train,16 +C13H9ClN4OS2,train,5 +C13H9F2N3O2S,train,5 +C13H9F2N3S2,train,8 +C13H9F2NO3,train,5 +C13H9F3N2O2S,train,16 +C13H9F3N2O5S,train,13 +C13H9F3N4OS,train,11 +C13H9F3N4S,train,8 +C13H9F5N2O3,train,13 +C13H9F6NO3S2,train,8 +C13H9FN6S,train,13 +C13H9IN2,train,5 +C13H9IN2O2S,train,8 +C13H9N3O,train,5 +C13H9N3O2,train,59 +C13H9N3OS,train,13 +C13H9N7OS,train,2 +C13H9N7OS2,train,8 +C13H9NO,train,21 +C14H10BrF2N3,train,11 +C14H10BrF3N4O3S,train,8 +C14H10BrN3O,train,5 +C14H10BrN3O2S,train,10 +C14H10BrN3O3,train,5 +C14H10BrN3O3S2,train,8 +C14H10BrN3S,train,15 +C14H10BrN5O,train,12 +C14H10BrNO2S,train,13 +C14H10BrNO3,train,13 +C14H10BrNOS,train,5 +C14H10Cl2N2O2,train,10 +C14H10Cl2N2OS,train,8 +C14H10Cl2N2S2,train,13 +C14H10Cl2N4,train,18 +C14H10Cl2N4O,train,7 +C14H10Cl4N2O,train,5 +C14H10ClFN2OS2,train,5 +C14H10ClFN4O,train,31 +C14H10ClN3O2S,train,31 +C14H10ClN3OS3,train,10 +C14H10ClN3S2,train,10 +C14H10ClN5OS,train,8 +C14H10ClN5S,train,28 +C14H10ClNO3S,train,5 +C14H10F2N4,train,8 +C14H10F2N4O2,train,16 +C14H10F2N4OS,train,16 +C14H10F2N6,train,13 +C14H10F3N3O2S,train,8 +C14H10F3N5O,train,21 +C14H10F3N5O2,train,20 +C14H10F3NO2,train,23 +C14H10F3NO2S,train,18 +C14H10F3NO3S,train,8 +C14H10F3NO4,train,13 +C14H10F3NO4S,train,20 +C14H10F3NO5,train,5 +C14H10F6N2,train,11 +C14H10FN3O2,train,8 +C14H10FN3O3S,train,3 +C14H10FN3O4S,train,16 +C14H10FN5O2S,train,16 +C14H10IN3O3,train,13 +C14H10IN3O3S,train,26 +C14H10N2O,train,5 +C14H10N2O2S2,train,8 +C14H10N2O3,train,5 +C14H10N2O3S,train,19 +C14H10N2O6,train,29 +C14H10N4O,train,22 +C14H10N4O3,train,10 +C14H10N4O3S2,train,10 +C14H10N4O5,train,26 +C14H10N4OS,train,5 +C14H10N4OS2,train,32 +C14H10N6O,train,5 +C14H10N6OS,train,26 +C14H10N6S2,train,5 +C14H10O4,train,10 +C14H10O5,train,50 +C14H11BrF4N4O3,train,13 +C14H11BrN2O2,train,23 +C14H11BrN2O2S,train,13 +C14H11BrN2O2S2,train,5 +C14H11BrN2O3S2,train,8 +C14H11BrN4,train,10 +C14H11BrN4O,train,24 +C14H11BrN4O2,train,12 +C14H11BrN4S,train,5 +C14H11BrN4S2,train,4 +C14H11BrN6OS,train,10 +C14H11Cl2F2N3,train,5 +C14H11Cl2N3O,train,18 +C14H11Cl2N3O2,train,13 +C14H11Cl2N3O3,train,15 +C14H11Cl2N5,train,35 +C14H11Cl2N5OS,train,10 +C14H11Cl2NO2,train,67 +C14H11Cl2NO4,train,23 +C14H11ClFN3O3S,train,13 +C14H11ClFN5,train,6 +C14H11ClN2O2S,train,16 +C14H11ClN2O3S,train,8 +C14H11ClN2O4S,train,30 +C14H11ClN2OS2,train,24 +C14H11ClN4O2,train,18 +C14H11ClN4O2S,train,13 +C14H11ClN4O3,train,15 +C14H11ClN6O,train,12 +C14H11ClN6O3,train,13 +C14H11F2N3,train,8 +C14H11F2N3O2S,train,21 +C14H11F3N2O2S,train,8 +C14H11F3N2OS,train,10 +C14H11F3N4O,train,6 +C14H11F3N4OS,train,23 +C14H11F3N4S,train,31 +C14H11F3N8,train,23 +C14H11F4IN4O,train,15 +C14H11FN2O2S2,train,9 +C14H11FN2O3S,train,16 +C14H11FN4OS,train,17 +C14H11FO2,train,5 +C14H11IN2,train,5 +C14H11IN2O2S2,train,16 +C14H11IN2O3,train,8 +C14H11IN4OS,train,9 +C14H11N3O,train,13 +C14H11N3O2,train,73 +C14H11N3O3,train,10 +C14H11N3O3S,train,92 +C14H11N3O4,train,13 +C14H11N3O4S,train,10 +C14H11N3O6,train,10 +C14H11N5OS2,train,10 +C14H11NO3,train,46 +C14H11NO3S2,train,8 +C14H11NO4,train,38 +C14H11NO5,train,21 +C14H11NO5S2,train,10 +C14H11NOS,train,13 +C14H12BrFN4O3S,train,5 +C14H12BrN3,train,13 +C14H12BrN3O,train,34 +C14H12BrN3O2,train,5 +C14H12BrN5O,train,21 +C14H12BrNO2,train,10 +C14H12BrNO3S,train,15 +C14H12Cl2F3N3O,train,13 +C14H12Cl2N2O2,train,5 +C14H12Cl2N2O2S,train,8 +C14H12Cl2N2O3,train,31 +C14H12Cl2N2OS,train,8 +C14H12Cl2N2S,train,18 +C14H12Cl2N4O,train,28 +C14H12ClF2N3O,train,8 +C14H12ClF2N3O2,train,5 +C14H12ClF2N3O4S,train,12 +C14H12ClF2N3OS,train,8 +C14H12ClFN6,train,5 +C14H12ClIN2OS,train,18 +C14H12ClN3O2,train,9 +C14H12ClN3O2S,train,116 +C14H12ClN3O2S2,train,8 +C14H12ClN3O3,train,33 +C14H12ClN3O3S,train,5 +C14H12ClN3O4S2,train,5 +C14H12ClN3OS,train,31 +C14H12ClN3OS2,train,17 +C14H12ClN3OS3,train,10 +C14H12ClN3S2,train,8 +C14H12ClN5O2,train,5 +C14H12ClN5O2S,train,39 +C14H12ClN5O3S,train,10 +C14H12ClNO2,train,10 +C14H12ClNO4,train,10 +C14H12ClNO4S,train,5 +C14H12ClNO5,train,18 +C14H12F2N2O3S,train,8 +C14H12F3N3O2,train,77 +C14H12F3N3O3,train,27 +C14H12F3N3O5,train,30 +C14H12F3N3S,train,6 +C14H12F3N5,train,49 +C14H12F3N5O,train,23 +C14H12F3N7,train,8 +C14H12F3NO2S,train,48 +C14H12F7N5S,train,10 +C14H12FN3O2S,train,48 +C14H12FN5,train,6 +C14H12FN5O2,train,39 +C14H12FN5OS,train,45 +C14H12FNO3S2,train,5 +C14H12FNO5S,train,5 +C14H12IN3,train,6 +C14H12IN3O2,train,5 +C14H12N2,train,23 +C14H12N2O2S,train,26 +C14H12N2O2S2,train,31 +C14H12N2O3S,train,13 +C14H12N2O3S2,train,21 +C14H12N2O4S2,train,16 +C14H12N2O5,train,10 +C14H12N4O,train,21 +C14H12N4O2,train,43 +C14H12N4O3,train,18 +C14H12N4O3S,train,26 +C14H12N4O3S2,train,13 +C14H12N4O4,train,5 +C14H12N4S2,train,20 +C14H12N6O2,train,29 +C14H12N6O3,train,28 +C14H12N6OS,train,28 +C14H12O2,train,5 +C14H12O3,train,46 +C14H12O3S,train,5 +C14H12O4,train,52 +C14H12O5,train,12 +C14H12O6,train,5 +C14H12O6S,train,6 +C14H13BrClNO7,train,5 +C14H13BrFN3O3S2,train,22 +C14H13BrN2O,train,45 +C14H13BrN2O2,train,5 +C14H13BrN2O3,train,5 +C14H13BrN2O4,train,5 +C14H13BrN2O4S,train,19 +C14H13BrN4O,train,24 +C14H13BrN4O3S,train,10 +C14H13BrN6O2S,train,10 +C14H13Cl2N,train,5 +C14H13Cl2N3O,train,39 +C14H13Cl2N3O3,train,9 +C14H13Cl2N3S,train,21 +C14H13Cl2NO2S,train,5 +C14H13Cl2NOS,train,5 +C14H13ClF3N3,train,6 +C14H13ClF3N3O,train,13 +C14H13ClF6N6,train,8 +C14H13ClFN3O2,train,5 +C14H13ClFN3O2S,train,17 +C14H13ClFN5O,train,8 +C14H13ClFNO2S,train,15 +C14H13ClN2O2S,train,38 +C14H13ClN2O3,train,16 +C14H13ClN2O3S,train,57 +C14H13ClN2O4,train,5 +C14H13ClN2O4S,train,39 +C14H13ClN2O5S,train,5 +C14H13ClN2OS2,train,43 +C14H13ClN4O,train,5 +C14H13ClN4O2,train,28 +C14H13ClN4O2S,train,42 +C14H13ClN4O4,train,13 +C14H13ClN4OS,train,13 +C14H13ClN4S,train,13 +C14H13ClN6,train,14 +C14H13ClN6O,train,18 +C14H13ClN6S,train,5 +C14H13F2N3O2S,train,40 +C14H13F2N3O3,train,5 +C14H13F2NO5S,train,5 +C14H13F3N2O2S,train,35 +C14H13F3N2O4,train,23 +C14H13F3N2OS,train,8 +C14H13F3N4OS,train,25 +C14H13F3N6,train,36 +C14H13F3N6O,train,26 +C14H13FIN3O2,train,13 +C14H13FN2O2,train,19 +C14H13FN2O4,train,15 +C14H13FN2O4S,train,21 +C14H13FN2O5S,train,13 +C14H13FN4OS,train,26 +C14H13FN6S,train,11 +C14H13N2O+,train,8 +C14H13N3,train,23 +C14H13N3O2S,train,18 +C14H13N3O2S2,train,45 +C14H13N3O3,train,5 +C14H13N3O3S3,train,5 +C14H13N3O4,train,18 +C14H13N3O4S,train,16 +C14H13N3O5,train,15 +C14H13N3O5S,train,21 +C14H13N3OS,train,5 +C14H13N3OS2,train,38 +C14H13N3S3,train,8 +C14H13N5,train,8 +C14H13N5O,train,8 +C14H13N5O2,train,5 +C14H13N5O2S,train,63 +C14H13N5O3S,train,5 +C14H13N5O5S2,train,26 +C14H13N7S,train,38 +C14H13NO2,train,5 +C14H13NO2S,train,15 +C14H13NO3S,train,16 +C14H13NO4,train,68 +C14H13NO4S2,train,9 +C14H13NO5S2,train,5 +C14H13NO7,train,15 +C14H14BrF2N3,train,8 +C14H14BrF2N3O2S,train,11 +C14H14BrFN2O2,train,5 +C14H14BrN3,train,24 +C14H14BrN3O,train,15 +C14H14BrN3O2,train,37 +C14H14BrN3O2S,train,10 +C14H14BrN3O3S,train,10 +C14H14BrN3O4,train,5 +C14H14BrN5O,train,25 +C14H14BrNO2,train,21 +C14H14BrNO2S,train,10 +C14H14BrNO3,train,39 +C14H14BrNO4S,train,5 +C14H14BrNOS,train,5 +C14H14Cl2N2O,train,8 +C14H14Cl2N2O2,train,8 +C14H14Cl2N2OS,train,10 +C14H14Cl2N4,train,20 +C14H14Cl2N4O,train,37 +C14H14Cl2N4O2,train,41 +C14H14Cl2O5,train,8 +C14H14ClF3N4,train,8 +C14H14ClF5N4O2S,train,14 +C14H14ClFN4O,train,24 +C14H14ClFN4O2,train,24 +C14H14ClFN4OS,train,8 +C14H14ClN3O3,train,18 +C14H14ClN3O3S,train,20 +C14H14ClN3O4,train,23 +C14H14ClN3OS,train,8 +C14H14ClN3OS2,train,15 +C14H14ClN5O2,train,21 +C14H14ClN5OS,train,16 +C14H14ClN7,train,8 +C14H14ClNO2S,train,10 +C14H14ClNO2S2,train,28 +C14H14ClNO3,train,26 +C14H14ClNO3S,train,13 +C14H14ClNOS2,train,8 +C14H14ClNS,train,32 +C14H14F2N2O2,train,5 +C14H14F2N2O4,train,17 +C14H14F2N2O4S,train,41 +C14H14F2N4O2,train,11 +C14H14F2N4O3,train,5 +C14H14F2N6O,train,53 +C14H14F2N6OS,train,5 +C14H14F3N3O,train,8 +C14H14F3N3O2,train,106 +C14H14F3N3O2S,train,69 +C14H14F3N3O3,train,8 +C14H14F3N3O3S,train,8 +C14H14F3N3O4,train,5 +C14H14F3N3OS,train,45 +C14H14F3N5,train,51 +C14H14F3N5O,train,21 +C14H14F3N7,train,13 +C14H14F3NO2,train,21 +C14H14F3NO2S2,train,19 +C14H14F3NO4S,train,13 +C14H14F4N2O2,train,25 +C14H14F4N4O2,train,16 +C14H14F4N6,train,5 +C14H14FN3O2S,train,25 +C14H14FN3O3,train,13 +C14H14FN3O3S,train,26 +C14H14FN3O4S,train,5 +C14H14FN3OS2,train,8 +C14H14FN5,train,14 +C14H14FN5O,train,5 +C14H14FNO2S,train,8 +C14H14FNO2S2,train,41 +C14H14FNO3,train,5 +C14H14FNO4,train,13 +C14H14IN3O,train,8 +C14H14N2,train,16 +C14H14N2O,train,21 +C14H14N2O2,train,21 +C14H14N2O2S2,train,61 +C14H14N2O3,train,104 +C14H14N2O3S,train,28 +C14H14N2O3S2,train,5 +C14H14N2O4,train,49 +C14H14N2O4S,train,54 +C14H14N2O4S2,train,15 +C14H14N2O5S,train,13 +C14H14N3+,train,5 +C14H14N4O,train,30 +C14H14N4O2S,train,157 +C14H14N4O3,train,79 +C14H14N4O3S,train,39 +C14H14N4OS2,train,15 +C14H14N6O3,train,22 +C14H14N6OS,train,73 +C14H14N6OS2,train,62 +C14H14N6S,train,13 +C14H14N8O4S3,train,26 +C14H14N8S,train,10 +C14H14O3,train,86 +C14H14O4,train,42 +C14H14O4S2,train,5 +C14H14O5,train,5 +C14H14O5S,train,10 +C14H14O6,train,20 +C14H14O7,train,10 +C14H14O8,train,5 +C14H15BrClNO6,train,5 +C14H15BrFN3O,train,26 +C14H15BrN2O,train,21 +C14H15BrN2O2,train,60 +C14H15BrN2O2S,train,13 +C14H15BrN2O2S2,train,17 +C14H15BrN2O3,train,8 +C14H15BrN2OS,train,26 +C14H15BrN4O,train,54 +C14H15BrN6,train,8 +C14H15BrN6O2,train,10 +C14H15BrNO3P,train,13 +C14H15Cl2N3O2,train,26 +C14H15Cl2N3O2S,train,16 +C14H15Cl2N3O2S2,train,5 +C14H15Cl2N3OS,train,10 +C14H15Cl2N5O,train,16 +C14H15ClFN3O2S,train,34 +C14H15ClFN3OS,train,26 +C14H15ClFNO4,train,7 +C14H15ClFNO4S,train,8 +C14H15ClN2O2S,train,66 +C14H15ClN2O3,train,5 +C14H15ClN2O5S,train,23 +C14H15ClN2O6S,train,5 +C14H15ClN2OS,train,15 +C14H15ClN2OS2,train,18 +C14H15ClN4O,train,5 +C14H15ClN4O2,train,97 +C14H15ClN4O2S,train,29 +C14H15ClN4O3,train,21 +C14H15ClN4O3S,train,23 +C14H15ClN4OS,train,13 +C14H15ClN4S,train,21 +C14H15F2N3O,train,19 +C14H15F2N3O2,train,8 +C14H15F2N3O2S,train,8 +C14H15F2N3O3S,train,26 +C14H15F2N3OS,train,5 +C14H15F2N3S,train,5 +C14H15F2N5O,train,18 +C14H15F2NO3,train,15 +C14H15F2NO4S,train,5 +C14H15F3N2OS,train,14 +C14H15F3N3O6P,train,32 +C14H15F3N4O,train,66 +C14H15F3N4O2,train,101 +C14H15F3N4O3,train,49 +C14H15F3N4S,train,32 +C14H15F3N6O,train,25 +C14H15F5N2O,train,13 +C14H15F6N3O2S,train,13 +C14H15F6N3S,train,26 +C14H15FN2O2,train,5 +C14H15FN2O2S,train,10 +C14H15FN2O3,train,8 +C14H15FN2O3S,train,5 +C14H15FN4,train,8 +C14H15FN4O,train,15 +C14H15FN4O2,train,18 +C14H15FN4O2S,train,23 +C14H15FN4OS,train,16 +C14H15FN6O,train,8 +C14H15N3,train,6 +C14H15N3O,train,8 +C14H15N3O2,train,159 +C14H15N3O2S,train,7 +C14H15N3O2S2,train,22 +C14H15N3O3S,train,118 +C14H15N3O3S2,train,10 +C14H15N3O4,train,84 +C14H15N3O4S,train,84 +C14H15N3O5,train,38 +C14H15N3O5S,train,29 +C14H15N3O5S2,train,13 +C14H15N5O2S,train,90 +C14H15N5O3S,train,31 +C14H15N5OS,train,94 +C14H15N5OS2,train,13 +C14H15N7,train,8 +C14H15N7OS,train,42 +C14H15N7S,train,5 +C14H15NO2,train,47 +C14H15NO3,train,112 +C14H15NO3S,train,8 +C14H15NO3S2,train,17 +C14H15NO4,train,43 +C14H15NO4S2,train,33 +C14H15NO5S2,train,5 +C14H15NO6S,train,18 +C14H15NO7,train,10 +C14H16BrN3O,train,19 +C14H16BrN3O2,train,31 +C14H16BrN3O3S,train,13 +C14H16BrN3S,train,18 +C14H16BrN5O,train,10 +C14H16BrNO2,train,13 +C14H16BrNO4,train,5 +C14H16Cl2N2O2,train,20 +C14H16Cl2N2O3,train,10 +C14H16Cl2N2OS,train,7 +C14H16ClF3N2O,train,28 +C14H16ClFN2O3,train,16 +C14H16ClN3,train,10 +C14H16ClN3O,train,25 +C14H16ClN3O2,train,17 +C14H16ClN3O3S,train,43 +C14H16ClN3O4S,train,36 +C14H16ClN3O4S2,train,20 +C14H16ClN3OS,train,12 +C14H16ClN3OS2,train,5 +C14H16ClN5O,train,43 +C14H16ClN5O2S,train,5 +C14H16ClN5O4S,train,13 +C14H16ClN5OS,train,42 +C14H16ClN7O2,train,5 +C14H16ClNO2S2,train,18 +C14H16ClNO3,train,67 +C14H16ClNO3S2,train,8 +C14H16ClNO4,train,23 +C14H16ClNO4S,train,16 +C14H16ClNO6S,train,26 +C14H16F2N2O3,train,18 +C14H16F2N4O3,train,12 +C14H16F2N6O,train,17 +C14H16F3N3O,train,8 +C14H16F3N3O2,train,70 +C14H16F3N3O2S,train,15 +C14H16F3N3O3,train,18 +C14H16F3N3O4,train,13 +C14H16F3N3S,train,5 +C14H16F3N5,train,36 +C14H16F3N5O2,train,42 +C14H16F3N7,train,8 +C14H16F3NO3,train,7 +C14H16F3NO4S,train,13 +C14H16F4N2O2,train,25 +C14H16FN3O2,train,13 +C14H16FN3O2S,train,26 +C14H16FN3O2S2,train,34 +C14H16FN3O3,train,40 +C14H16FN3O3S,train,45 +C14H16FN3O5S,train,31 +C14H16FN5O,train,5 +C14H16FNO3,train,120 +C14H16FNO4,train,21 +C14H16FNO5S,train,8 +C14H16IN3O,train,11 +C14H16INS,train,8 +C14H16N2,train,5 +C14H16N2O2,train,89 +C14H16N2O2S,train,10 +C14H16N2O2S2,train,73 +C14H16N2O3,train,87 +C14H16N2O3S,train,37 +C14H16N2O3S2,train,18 +C14H16N2O4,train,59 +C14H16N2O4S,train,90 +C14H16N2O4S2,train,29 +C14H16N2O5,train,33 +C14H16N2O5S,train,28 +C14H16N2OS,train,8 +C14H16N4,train,29 +C14H16N4O,train,108 +C14H16N4O2S,train,135 +C14H16N4O3,train,106 +C14H16N4O3S,train,110 +C14H16N4OS2,train,37 +C14H16N4S,train,8 +C14H16N4S2,train,14 +C14H16N4S3,train,8 +C14H16N6O2,train,98 +C14H16N6O2S2,train,5 +C14H16N6O3,train,9 +C14H16N6O4S,train,13 +C14H16N6OS,train,29 +C14H16N6OS2,train,10 +C14H16N6S,train,24 +C14H16N8O,train,23 +C14H16N8OS,train,15 +C14H16NO3+,train,8 +C14H16O3,train,26 +C14H16O4,train,20 +C14H16O4S,train,3 +C14H16O5,train,34 +C14H16O6,train,3 +C14H16O8,train,10 +C14H16O9,train,21 +C14H17BrN2O,train,53 +C14H17BrN2O3S,train,5 +C14H17BrN2OS,train,5 +C14H17BrN4,train,8 +C14H17BrN4O,train,66 +C14H17BrN6O2S3,train,10 +C14H17Cl2N3O,train,10 +C14H17Cl2N3O2,train,42 +C14H17Cl2N3O2S,train,16 +C14H17Cl2N3O3,train,5 +C14H17Cl2NO2,train,18 +C14H17Cl2NO3,train,13 +C14H17ClFNOS,train,8 +C14H17ClN2O2,train,23 +C14H17ClN2O2S,train,6 +C14H17ClN4O2S,train,5 +C14H17ClN4S,train,16 +C14H17ClN6O2S,train,18 +C14H17F2N3O2S,train,13 +C14H17F2N3O3S,train,23 +C14H17F2N3OS,train,8 +C14H17F2N5O,train,12 +C14H17F2N5OS,train,8 +C14H17F2NO3,train,8 +C14H17F2NO4S,train,8 +C14H17F3N2O2,train,52 +C14H17F3N2O2S,train,21 +C14H17F3N2O3,train,84 +C14H17F3N2OS,train,8 +C14H17F3N6,train,9 +C14H17F4NO2,train,8 +C14H17FN2O2,train,25 +C14H17FN2O3S,train,13 +C14H17FN2O4,train,18 +C14H17FN4O,train,14 +C14H17FN4O2S,train,56 +C14H17FN4O3,train,25 +C14H17FN4O3S,train,49 +C14H17FN6,train,8 +C14H17FN6O,train,13 +C14H17IN4O2,train,8 +C14H17IO3,train,16 +C14H17N3O,train,8 +C14H17N3O2,train,156 +C14H17N3O2S,train,111 +C14H17N3O2S2,train,44 +C14H17N3O3,train,76 +C14H17N3O3S,train,294 +C14H17N3O4S,train,150 +C14H17N3O5S,train,79 +C14H17N3OS,train,21 +C14H17N3OS2,train,32 +C14H17N5,train,29 +C14H17N5O,train,21 +C14H17N5O2,train,144 +C14H17N5O2S,train,28 +C14H17N5O2S2,train,15 +C14H17N5O3S,train,35 +C14H17N7,train,13 +C14H17N7S,train,11 +C14H17NO,train,16 +C14H17NO2,train,8 +C14H17NO2S3,train,10 +C14H17NO3,train,301 +C14H17NO3S2,train,1 +C14H17NO4,train,239 +C14H17NO4S,train,24 +C14H17NO4S2,train,20 +C14H17NO5,train,30 +C14H17NO5S,train,17 +C14H17NO6S,train,8 +C14H17NO9,train,25 +C14H18BrClN2O,train,8 +C14H18BrN3O,train,13 +C14H18BrN3O2,train,19 +C14H18BrN3O2S,train,8 +C14H18BrN5,train,8 +C14H18BrN5O,train,5 +C14H18BrNO2,train,18 +C14H18BrNO2S,train,5 +C14H18BrNO3S2,train,20 +C14H18BrNOS,train,21 +C14H18Cl2N2O,train,33 +C14H18Cl2N2O2,train,24 +C14H18Cl2N2O3S,train,8 +C14H18ClFN2O3,train,5 +C14H18ClN3,train,5 +C14H18ClN3O2,train,8 +C14H18ClN3O2S,train,49 +C14H18ClN3O3,train,95 +C14H18ClN3O4,train,5 +C14H18ClN3OS,train,12 +C14H18ClN5O2,train,21 +C14H18ClNO2,train,5 +C14H18ClNO3,train,8 +C14H18ClNO3S,train,5 +C14H18ClNO6S,train,13 +C14H18F2N2O4S,train,10 +C14H18F2N6O2,train,9 +C14H18F3N3O,train,21 +C14H18F3N3O2,train,57 +C14H18F3N3O3,train,69 +C14H18F3N5O,train,13 +C14H18FN3O,train,37 +C14H18FN3O2S,train,21 +C14H18FN3O3,train,30 +C14H18FN3O3S,train,25 +C14H18FN3O5S,train,5 +C14H18FN5O3,train,15 +C14H18FN5S,train,8 +C14H18FN7,train,13 +C14H18FNO2,train,8 +C14H18FNO2S2,train,15 +C14H18FNO3,train,10 +C14H18FNO4,train,20 +C14H18FNO4S,train,8 +C14H18FNO5,train,5 +C14H18FNO6S,train,8 +C14H18INO,train,16 +C14H18N2O,train,62 +C14H18N2O2,train,20 +C14H18N2O2S2,train,18 +C14H18N2O3,train,139 +C14H18N2O4,train,71 +C14H18N2O4S,train,102 +C14H18N2O5,train,31 +C14H18N2O5S,train,53 +C14H18N2O6S,train,8 +C14H18N4,train,8 +C14H18N4O,train,74 +C14H18N4O2,train,62 +C14H18N4O2S,train,180 +C14H18N4O2S2,train,40 +C14H18N4O2S3,train,8 +C14H18N4O3,train,76 +C14H18N4O3S,train,101 +C14H18N4OS,train,8 +C14H18N6,train,21 +C14H18N6O,train,77 +C14H18N6O2,train,75 +C14H18N6O2S,train,18 +C14H18N6O3S,train,18 +C14H18N6OS2,train,5 +C14H18O3,train,4 +C14H18O4,train,13 +C14H18O5,train,13 +C14H18O6,train,41 +C14H18O7,train,13 +C14H18O8,train,13 +C14H18O9,train,20 +C14H19BCl2N2O4,train,31 +C14H19BrClNO,train,8 +C14H19BrN2O,train,13 +C14H19BrN2O3,train,8 +C14H19BrN4O,train,29 +C14H19Cl2NO2,train,9 +C14H19ClN2O,train,31 +C14H19ClN2O2S,train,8 +C14H19ClN2O3Si,train,10 +C14H19ClN4O,train,8 +C14H19ClN4O2,train,17 +C14H19ClN4O3,train,16 +C14H19ClN6O,train,8 +C14H19F2N3O,train,8 +C14H19F2N3O3,train,23 +C14H19F2N3O3S,train,21 +C14H19F2N5O3,train,25 +C14H19F3N4O,train,98 +C14H19F3N4O2S,train,8 +C14H19F3N6O2S,train,26 +C14H19FN2O,train,10 +C14H19FN2O2,train,13 +C14H19FN2O3,train,8 +C14H19FN2O4S,train,26 +C14H19FN2O5S,train,13 +C14H19FN4O2S,train,20 +C14H19FN4O3,train,5 +C14H19IN2,train,16 +C14H19N2O2+,train,18 +C14H19N3O2,train,88 +C14H19N3O2S,train,35 +C14H19N3O2S2,train,76 +C14H19N3O2S3,train,8 +C14H19N3O3,train,105 +C14H19N3O3S,train,104 +C14H19N3O3S2,train,40 +C14H19N3O4S,train,65 +C14H19N3OS2,train,11 +C14H19N4+,train,5 +C14H19N5,train,22 +C14H19N5O,train,70 +C14H19N5O2S,train,181 +C14H19N5O3,train,52 +C14H19N5O3S,train,51 +C14H19N5O4,train,34 +C14H19N5O4S,train,29 +C14H19N5OS,train,104 +C14H19N5OS2,train,10 +C14H19N7,train,16 +C14H19N7O,train,45 +C14H19N7O9S,train,8 +C14H19N9,train,11 +C14H19NO,train,10 +C14H19NO2,train,37 +C14H19NO3,train,23 +C14H19NO3S,train,15 +C14H19NO4,train,137 +C14H19NO4S,train,41 +C14H19NO4S2,train,5 +C14H19NO5S,train,77 +C14H19NO5S2,train,10 +C14H19NO6,train,10 +C14H19NO6S,train,87 +C14H19NO7S,train,8 +C14H19NO9S2,train,8 +C14H19NOS,train,8 +C14H20BrN3O2,train,41 +C14H20BrN3OS,train,5 +C14H20BrNO2,train,8 +C14H20BrNO2S,train,8 +C14H20Cl2N2O2,train,8 +C14H20ClN3O2S,train,5 +C14H20ClN3O3,train,8 +C14H20ClN3O3S,train,23 +C14H20F2N4O2,train,13 +C14H20F2N4O2S,train,26 +C14H20F3N3,train,8 +C14H20F3N3O,train,8 +C14H20F3N5O2,train,8 +C14H20F6N2O2,train,19 +C14H20FN3O2S,train,16 +C14H20FN3O3S,train,16 +C14H20FNO4S2,train,5 +C14H20FNO5S,train,12 +C14H20N2,train,21 +C14H20N2O2S,train,21 +C14H20N2O3S,train,106 +C14H20N2O3S2,train,42 +C14H20N2O4S,train,141 +C14H20N2O4S2,train,19 +C14H20N2O5S,train,29 +C14H20N2O5S2,train,15 +C14H20N2OS,train,8 +C14H20N4O,train,31 +C14H20N4O2,train,60 +C14H20N4O2S,train,97 +C14H20N4O3,train,81 +C14H20N4O3S,train,36 +C14H20N4O4,train,42 +C14H20N4O4S,train,8 +C14H20N4O6S2,train,22 +C14H20N4OS,train,29 +C14H20N6O,train,58 +C14H20N6O2,train,63 +C14H20N6O2S,train,58 +C14H20N6O4S,train,8 +C14H20N6O5S,train,32 +C14H20N6OS,train,26 +C14H20N6OS2,train,8 +C14H20N6S2,train,19 +C14H20N8,train,5 +C14H20O7,train,20 +C14H20O8,train,30 +C14H21BrN2O3S,train,13 +C14H21BrN4O,train,16 +C14H21ClN2O2S,train,23 +C14H21ClN2O2S2,train,8 +C14H21ClN4O,train,5 +C14H21ClN4O2,train,29 +C14H21F2N3O2,train,8 +C14H21F2N3OS,train,8 +C14H21F2N5O2,train,17 +C14H21F2NO3,train,14 +C14H21F3N4O,train,8 +C14H21F3N4O2,train,55 +C14H21F6N5O,train,8 +C14H21FN4O2S,train,28 +C14H21FN4O3,train,23 +C14H21IN6O2,train,8 +C14H21N3O,train,8 +C14H21N3O2,train,101 +C14H21N3O3,train,85 +C14H21N3O3S,train,155 +C14H21N3O3S2,train,40 +C14H21N3O4,train,15 +C14H21N3O5,train,29 +C14H21N3O5S2,train,21 +C14H21N3OS2,train,8 +C14H21N5O,train,8 +C14H21N5O2,train,57 +C14H21N5O2S,train,55 +C14H21N5O3,train,127 +C14H21N5O3S,train,28 +C14H21N5OS,train,16 +C14H21N7O,train,18 +C14H21N7O2,train,34 +C14H21N7O2S,train,20 +C14H21N7S,train,9 +C14H21NO,train,8 +C14H21NO2,train,13 +C14H21NO3,train,66 +C14H21NO3S2,train,8 +C14H21NO4,train,35 +C14H21NO4S,train,18 +C14H21NO4S2,train,5 +C14H21NO5S,train,13 +C14H21O5P,train,13 +C14H22BrN3O,train,8 +C14H22BrN3O2,train,8 +C14H22Cl2N2O2S,train,9 +C14H22ClN3O2S,train,16 +C14H22ClNO2,train,8 +C14H22F2N2O,train,13 +C14H22F3N3O2,train,13 +C14H22FN5O,train,8 +C14H22N2,train,24 +C14H22N2O,train,29 +C14H22N2O2,train,63 +C14H22N2O2S,train,26 +C14H22N2O3S,train,5 +C14H22N2O4S,train,26 +C14H22N2O4S2,train,21 +C14H22N4O,train,87 +C14H22N4O2,train,66 +C14H22N4O2S,train,112 +C14H22N4O3,train,75 +C14H22N4O3S,train,81 +C14H22N4O4,train,13 +C14H22N4O4S,train,72 +C14H22N6O,train,5 +C14H22N6O2S,train,23 +C14H22N6O3,train,11 +C14H22N6O5,train,29 +C14H22N8S,train,8 +C14H22O3,train,5 +C14H22O5,train,23 +C14H22O6,train,15 +C14H23F2NO3S,train,13 +C14H23N3O10,train,10 +C14H23N3O2,train,54 +C14H23N3O3,train,15 +C14H23N3O3S,train,45 +C14H23N3O5S,train,13 +C14H23N3OS,train,24 +C14H23N5,train,8 +C14H23N5O,train,39 +C14H23N5O2S,train,28 +C14H23N5O3,train,62 +C14H23N5O3S,train,13 +C14H23N5OS,train,5 +C14H23N5S,train,13 +C14H23NO2,train,8 +C14H23NO4,train,64 +C14H23NO5,train,10 +C14H23NO6,train,5 +C14H24N2O2,train,16 +C14H24N2O3,train,69 +C14H24N2O3S2,train,21 +C14H24N2O4,train,48 +C14H24N2O4S,train,13 +C14H24N2O5,train,23 +C14H24N2O7,train,15 +C14H24N4O,train,46 +C14H24N4O2,train,80 +C14H24N4O2S,train,99 +C14H24N4O2S2,train,10 +C14H24N4O3,train,8 +C14H24N4O3S,train,45 +C14H24N4O4S,train,21 +C14H24N4O5S,train,13 +C14H25F3N4O2,train,18 +C14H25N3O,train,5 +C14H25N3O2,train,8 +C14H25N3O3S,train,31 +C14H25N3O6,train,15 +C14H25N3O9,train,44 +C14H25N5O,train,15 +C14H25NO,train,7 +C14H25NO11,train,23 +C14H25NO3,train,8 +C14H25NO4S,train,53 +C14H25NO6,train,10 +C14H26N2O2,train,90 +C14H26N2O2S,train,8 +C14H26N2O3,train,24 +C14H26N2O4,train,22 +C14H26N2O4S,train,18 +C14H26N6O2S,train,15 +C14H26O10,train,10 +C14H26O4,train,11 +C14H27N3O2,train,23 +C14H27N3O3,train,10 +C14H27N3O4S,train,10 +C14H27N4O11P2+,train,18 +C14H27NO3Si,train,5 +C14H27NO4S,train,12 +C14H28N2O3,train,8 +C14H28O6,train,5 +C14H28O7,train,5 +C14H30N2O3,train,16 +C14H30O4S,train,5 +C14H6N2O8,train,15 +C14H6O8,train,5 +C14H7Cl2F2N5O,train,13 +C14H7Cl2N5S,train,5 +C14H7ClF3N3O2,train,14 +C14H7ClF4N2,train,8 +C14H7F6N3O,train,7 +C14H8BrF2N3O,train,11 +C14H8BrN5O,train,6 +C14H8Cl2F3N5O,train,13 +C14H8Cl2N2,train,6 +C14H8Cl2N2O2S,train,28 +C14H8ClN5OS,train,10 +C14H8F2N2O2S,train,24 +C14H8F2N2O4S,train,8 +C14H8F2N4O2,train,20 +C14H8FN3S2,train,8 +C14H8FNO3S,train,8 +C14H8I4O4,train,10 +C14H8N2O,train,17 +C14H8N2O8S2,train,5 +C14H8O3,train,12 +C14H8O5,train,11 +C14H8O6,train,5 +C14H9BrFN3O3S,train,8 +C14H9BrN2O2,train,24 +C14H9BrN2O2S,train,14 +C14H9BrN2O4,train,5 +C14H9BrN2OS,train,5 +C14H9BrN6O,train,10 +C14H9BrO2S,train,10 +C14H9Cl2F3N2O2,train,10 +C14H9Cl2FN2O3,train,16 +C14H9Cl2N3OS,train,8 +C14H9Cl2N3S2,train,16 +C14H9Cl2NO3,train,24 +C14H9Cl3N2OS,train,23 +C14H9ClF3NO2,train,13 +C14H9ClF4N2O2,train,23 +C14H9ClFN3S,train,26 +C14H9ClN2O4S2,train,8 +C14H9ClN2OS2,train,16 +C14H9ClN4O2,train,10 +C14H9ClN4OS,train,29 +C14H9ClN4S2,train,13 +C14H9F2N5O,train,13 +C14H9F3N4OS,train,21 +C14H9F4N3,train,26 +C14H9F4N5O4S,train,5 +C14H9FN2OS2,train,16 +C14H9FN4OS,train,8 +C14H9FN4S2,train,12 +C14H9I3O4,train,30 +C14H9N3O,train,5 +C14H9N5OS2,train,18 +C14H9N7OS,train,10 +C15H10BrClFN3O2,train,23 +C15H10BrF2N3O2,train,16 +C15H10BrN3,train,15 +C15H10BrN3O,train,10 +C15H10BrN3O2,train,28 +C15H10BrN3OS,train,13 +C15H10Cl2N2O2S,train,16 +C15H10Cl2N2OS,train,12 +C15H10Cl2N4O2,train,13 +C15H10Cl2N4O6,train,29 +C15H10Cl2N4S,train,8 +C15H10Cl2O3,train,4 +C15H10ClF2N3O,train,5 +C15H10ClFN2O2,train,8 +C15H10ClN3O2S,train,10 +C15H10ClN3O3S,train,8 +C15H10ClN3OS,train,25 +C15H10ClNO5,train,10 +C15H10ClNOS2,train,8 +C15H10F2N2O2S,train,13 +C15H10F2N4O,train,10 +C15H10F2N6O,train,13 +C15H10F3N3O3S,train,8 +C15H10F3N5O,train,10 +C15H10F3NO3S,train,11 +C15H10F4N2O3,train,18 +C15H10F6N2O3,train,13 +C15H10F6N4O3,train,8 +C15H10FN5OS,train,5 +C15H10FN5S,train,5 +C15H10FNO3,train,10 +C15H10N2O2,train,38 +C15H10N2O3,train,8 +C15H10N2O4S,train,5 +C15H10N2O4S2,train,5 +C15H10N2O4S3,train,5 +C15H10N4O2S2,train,8 +C15H10N4O4,train,5 +C15H10N6O,train,10 +C15H10N8S,train,5 +C15H10O2,train,6 +C15H10O3,train,28 +C15H10O4,train,216 +C15H10O5,train,203 +C15H10O6,train,106 +C15H10O7,train,59 +C15H10O8,train,5 +C15H11BrFN3O2,train,19 +C15H11BrN2O,train,17 +C15H11BrN2O2,train,54 +C15H11BrN2OS,train,29 +C15H11BrN4OS2,train,5 +C15H11BrN4S,train,10 +C15H11Cl2FN2O,train,13 +C15H11Cl2N3,train,17 +C15H11Cl2N3O,train,5 +C15H11Cl2N5O,train,8 +C15H11Cl2NO3,train,25 +C15H11Cl2NO4,train,13 +C15H11ClF3N3,train,22 +C15H11ClF3NO3S,train,10 +C15H11ClFN3O,train,13 +C15H11ClFN3O2,train,13 +C15H11ClFN3OS,train,5 +C15H11ClFN5,train,8 +C15H11ClFN5O3S2,train,10 +C15H11ClN2O2S,train,100 +C15H11ClN2O3,train,21 +C15H11ClN2OS,train,85 +C15H11ClN2OS2,train,18 +C15H11ClN2S,train,11 +C15H11ClN4O2S,train,10 +C15H11ClN4OS,train,10 +C15H11ClO3S,train,10 +C15H11F2N3,train,16 +C15H11F2N3O3,train,8 +C15H11F2N3O4,train,5 +C15H11F2N3OS,train,8 +C15H11F3N2O3,train,10 +C15H11F3N2O4S,train,5 +C15H11F3N4O2,train,5 +C15H11F3N6O,train,5 +C15H11F4N3O,train,13 +C15H11FN2O2S,train,84 +C15H11FN2O2S2,train,13 +C15H11FN4O,train,16 +C15H11FN4O2,train,10 +C15H11FN4OS,train,34 +C15H11FN6S,train,16 +C15H11I4NO4,train,76 +C15H11N3O2,train,5 +C15H11N3O3S,train,5 +C15H11N3O3S2,train,26 +C15H11N3OS2,train,57 +C15H11N5O2S,train,25 +C15H11N5O3,train,10 +C15H11N5OS,train,21 +C15H11N5S2,train,14 +C15H11NO3,train,31 +C15H11O5+,train,5 +C15H12BrN3O2,train,23 +C15H12BrN3OS,train,5 +C15H12BrN5O2,train,10 +C15H12BrNO,train,5 +C15H12BrNO3,train,39 +C15H12BrNOS,train,13 +C15H12Cl2N2O2,train,8 +C15H12Cl2N2O3,train,15 +C15H12Cl2N4O3S,train,8 +C15H12Cl2O3S,train,5 +C15H12ClF2N3,train,5 +C15H12ClF2NO2,train,18 +C15H12ClF3N2O3S,train,15 +C15H12ClFN4O,train,5 +C15H12ClFN6O,train,10 +C15H12ClN3,train,9 +C15H12ClN3O,train,13 +C15H12ClN3O2,train,21 +C15H12ClN3O3,train,48 +C15H12ClN3O3S,train,28 +C15H12ClN3OS,train,37 +C15H12ClN3OS2,train,21 +C15H12ClN3S,train,31 +C15H12ClN5O,train,57 +C15H12ClN5O3S,train,8 +C15H12ClNO,train,8 +C15H12ClNO2,train,5 +C15H12ClNO2S2,train,13 +C15H12ClNO4S,train,10 +C15H12F2N2O3,train,16 +C15H12F2N2O3S,train,5 +C15H12F2N4O2,train,8 +C15H12F2N4O3S,train,13 +C15H12F2N4S,train,29 +C15H12F2N6O3S,train,13 +C15H12F3N3O3,train,5 +C15H12F3N3O5,train,21 +C15H12F3N5,train,38 +C15H12F3N5O,train,8 +C15H12F4N2O2,train,23 +C15H12FN3O,train,38 +C15H12FN3O2,train,13 +C15H12FN3O2S,train,13 +C15H12FN3O3,train,21 +C15H12FN3OS,train,47 +C15H12FN3OS2,train,32 +C15H12FN5O2,train,29 +C15H12FNOS,train,8 +C15H12FNOS2,train,21 +C15H12N2O,train,39 +C15H12N2O2,train,60 +C15H12N2O3,train,50 +C15H12N2O3S,train,59 +C15H12N2O3S2,train,28 +C15H12N2O4S,train,62 +C15H12N2O4S2,train,8 +C15H12N2O5,train,10 +C15H12N2O5S,train,10 +C15H12N2O6S,train,5 +C15H12N2OS2,train,47 +C15H12N2S,train,8 +C15H12N4,train,5 +C15H12N4O,train,13 +C15H12N4O2,train,13 +C15H12N4O2S,train,18 +C15H12N4O2S2,train,10 +C15H12N4O3,train,28 +C15H12N4O3S,train,29 +C15H12N4OS2,train,13 +C15H12N4S2,train,20 +C15H12N6O2,train,5 +C15H12N6O2S,train,23 +C15H12N6S,train,34 +C15H12O2,train,51 +C15H12O3,train,26 +C15H12O4,train,98 +C15H12O5,train,102 +C15H12O6,train,66 +C15H12O8,train,14 +C15H13BrClN5,train,8 +C15H13BrF3N3O2,train,10 +C15H13BrFNO,train,13 +C15H13BrN2O,train,48 +C15H13BrN2O2,train,18 +C15H13BrN2O3,train,20 +C15H13BrN4O,train,45 +C15H13Cl2N3O2,train,52 +C15H13Cl2N3O2S,train,16 +C15H13Cl2N3O4,train,6 +C15H13Cl2N5,train,13 +C15H13Cl2NO2,train,8 +C15H13Cl2NO3,train,15 +C15H13Cl2NOS,train,5 +C15H13ClF2N4,train,13 +C15H13ClFN3O,train,18 +C15H13ClFN3O3,train,30 +C15H13ClFNO2,train,5 +C15H13ClFNO2S,train,5 +C15H13ClN2,train,8 +C15H13ClN2O2S,train,35 +C15H13ClN2O2S2,train,13 +C15H13ClN2O2S3,train,13 +C15H13ClN2O5,train,13 +C15H13ClN2OS,train,5 +C15H13ClN2OS2,train,16 +C15H13ClN4O2S,train,10 +C15H13ClN4O2S2,train,8 +C15H13ClN4O3,train,13 +C15H13ClN4OS,train,107 +C15H13ClO4S,train,10 +C15H13F2N3O2,train,8 +C15H13F2N3O2S,train,20 +C15H13F2N3S,train,5 +C15H13F2N5,train,16 +C15H13F2N5O,train,63 +C15H13F2N5O2,train,20 +C15H13F2N5S,train,8 +C15H13F2NO3,train,10 +C15H13F2NO4,train,22 +C15H13F3N2O2,train,49 +C15H13F3N2O2S,train,5 +C15H13F3N2O3,train,13 +C15H13F3N2O4S,train,13 +C15H13F3N2OS,train,41 +C15H13F3N2S,train,25 +C15H13F3N4,train,6 +C15H13F3N4O,train,76 +C15H13F3N4O3,train,26 +C15H13F3N6O2,train,10 +C15H13F4N3O2,train,13 +C15H13F4NO4,train,5 +C15H13F5N2O2,train,13 +C15H13F6N3O4S2,train,13 +C15H13FN2O4S,train,13 +C15H13FN4O2,train,13 +C15H13FN4O2S,train,8 +C15H13FN4S,train,8 +C15H13FN6O,train,5 +C15H13FN6S,train,13 +C15H13FO3,train,5 +C15H13IN2OS,train,13 +C15H13N3O,train,42 +C15H13N3O2S,train,23 +C15H13N3O3,train,38 +C15H13N3O3S2,train,31 +C15H13N3OS,train,8 +C15H13N3OS3,train,26 +C15H13N5O2,train,31 +C15H13N5O2S,train,8 +C15H13N5O3,train,31 +C15H13N5O3S,train,13 +C15H13N5OS,train,81 +C15H13N5S2,train,8 +C15H13N7O,train,5 +C15H13NO2S,train,10 +C15H13NO2S2,train,15 +C15H13NO3,train,90 +C15H13NO3S2,train,5 +C15H13NO4S,train,31 +C15H13NO6S,train,20 +C15H13NOS3,train,8 +C15H14BrN3O,train,41 +C15H14BrN3O2,train,60 +C15H14BrN3O3S,train,19 +C15H14BrN5O,train,5 +C15H14BrN5O3,train,10 +C15H14BrN7O,train,18 +C15H14BrNO,train,5 +C15H14BrNO2,train,5 +C15H14BrNO3S2,train,5 +C15H14BrNOS,train,29 +C15H14Cl2N2O2,train,27 +C15H14Cl2N2O3,train,40 +C15H14Cl2N2O3S,train,8 +C15H14Cl2N6,train,5 +C15H14Cl3N3O,train,16 +C15H14ClF3N4O,train,8 +C15H14ClF3N4O2,train,17 +C15H14ClN3O2S,train,52 +C15H14ClN3O3,train,16 +C15H14ClN3O3S,train,5 +C15H14ClN3O4S,train,5 +C15H14ClN3O4S3,train,24 +C15H14ClN3OS,train,95 +C15H14ClN3S,train,18 +C15H14ClN5O,train,46 +C15H14ClN5O2,train,25 +C15H14ClN5OS,train,76 +C15H14ClNO2,train,10 +C15H14ClNO3S,train,5 +C15H14ClNO4,train,10 +C15H14ClNO5,train,4 +C15H14F2N2O,train,8 +C15H14F2N2O2,train,8 +C15H14F2N2O3,train,13 +C15H14F2N2O4,train,21 +C15H14F2N2OS,train,13 +C15H14F2N4O2,train,16 +C15H14F2N4O2S,train,5 +C15H14F2N4O3S,train,22 +C15H14F2N4OS,train,15 +C15H14F2N4S,train,8 +C15H14F3N3O,train,87 +C15H14F3N3O2,train,58 +C15H14F3N3O2S3,train,18 +C15H14F3N3O4S2,train,8 +C15H14F3N3OS,train,13 +C15H14F3N5O,train,16 +C15H14F3N5O2,train,16 +C15H14F3NO4,train,31 +C15H14F3NO5,train,10 +C15H14F6N4O,train,8 +C15H14FN3O2,train,18 +C15H14FN3O2S,train,23 +C15H14FN3O3,train,44 +C15H14FN3OS,train,36 +C15H14FN5,train,17 +C15H14FN5O2,train,5 +C15H14FN5O3,train,12 +C15H14FNO3S,train,23 +C15H14FNO4S,train,10 +C15H14FNO4S2,train,5 +C15H14FNO5S,train,16 +C15H14IN5O,train,13 +C15H14N10O3,train,13 +C15H14N2O,train,5 +C15H14N2O2,train,22 +C15H14N2O2S2,train,20 +C15H14N2O2S3,train,8 +C15H14N2O3S,train,102 +C15H14N2O4,train,36 +C15H14N2O4S,train,58 +C15H14N2O4S2,train,10 +C15H14N2O5S,train,5 +C15H14N2OS2,train,43 +C15H14N4O,train,52 +C15H14N4O2S,train,175 +C15H14N4O2S2,train,21 +C15H14N4O3S,train,106 +C15H14N4O4,train,24 +C15H14N4O4S,train,35 +C15H14N4O6S2,train,13 +C15H14N4OS2,train,27 +C15H14N4S,train,5 +C15H14N4S2,train,14 +C15H14N6O2,train,12 +C15H14N6O3S,train,13 +C15H14N6OS,train,16 +C15H14N6S,train,11 +C15H14O4,train,95 +C15H14O5,train,50 +C15H14O6,train,76 +C15H14O7,train,38 +C15H14O8,train,17 +C15H14OS2,train,8 +C15H15BrF3N3O2S,train,18 +C15H15BrFN3O,train,21 +C15H15BrFN3O3,train,12 +C15H15BrN2O3S,train,5 +C15H15BrN2O4S,train,5 +C15H15BrN2OS,train,20 +C15H15BrN4O,train,30 +C15H15Cl2N3O,train,10 +C15H15Cl2N3O2,train,13 +C15H15Cl2N5,train,10 +C15H15Cl2N5O,train,5 +C15H15Cl2NO2,train,5 +C15H15Cl2NO4,train,5 +C15H15ClF3N3O3,train,8 +C15H15ClFN3O,train,21 +C15H15ClFN3O2,train,19 +C15H15ClFN3O3,train,18 +C15H15ClFNO3S,train,8 +C15H15ClN2O,train,10 +C15H15ClN2O2,train,5 +C15H15ClN2O2S,train,86 +C15H15ClN2O3S,train,36 +C15H15ClN2O4S,train,29 +C15H15ClN2O5,train,5 +C15H15ClN2OS,train,12 +C15H15ClN2OS2,train,8 +C15H15ClN4O,train,65 +C15H15ClN4O2,train,83 +C15H15ClN4S,train,24 +C15H15ClN6,train,13 +C15H15ClN6O,train,12 +C15H15ClN6O2,train,26 +C15H15F2N3O2,train,10 +C15H15F2N3O2S,train,15 +C15H15F2N3O3,train,8 +C15H15F2N3OS,train,34 +C15H15F2N5O,train,16 +C15H15F3N2O2,train,23 +C15H15F3N2O2S,train,40 +C15H15F3N2O3S,train,16 +C15H15F3N2OS,train,16 +C15H15F3N4,train,16 +C15H15F3N4O,train,66 +C15H15F3N4O2,train,100 +C15H15F3N4O4,train,11 +C15H15F3N4O4S,train,21 +C15H15F3N6,train,12 +C15H15F3N6O2,train,13 +C15H15FIN3O3,train,15 +C15H15FN2O3,train,10 +C15H15FN2O4S,train,18 +C15H15FN4O,train,13 +C15H15FN4O2,train,60 +C15H15FN4O3,train,33 +C15H15FN4OS,train,10 +C15H15FN4S2,train,16 +C15H15FN6O,train,51 +C15H15FN6O2,train,58 +C15H15IN2O,train,8 +C15H15N,train,8 +C15H15N3O,train,64 +C15H15N3O2,train,102 +C15H15N3O2S,train,158 +C15H15N3O2S2,train,5 +C15H15N3O2S3,train,8 +C15H15N3O3,train,60 +C15H15N3O3S,train,53 +C15H15N3O3S2,train,34 +C15H15N3O4,train,111 +C15H15N3O4S,train,13 +C15H15N3O5S,train,16 +C15H15N3O6,train,5 +C15H15N3OS,train,49 +C15H15N3OS2,train,151 +C15H15N3OS3,train,5 +C15H15N3S2,train,12 +C15H15N5,train,27 +C15H15N5O,train,29 +C15H15N5O2S,train,104 +C15H15N5O3S,train,16 +C15H15N7O,train,16 +C15H15N7O2,train,42 +C15H15N7O3,train,13 +C15H15N7OS,train,21 +C15H15N9,train,5 +C15H15NO,train,15 +C15H15NO2,train,41 +C15H15NO2S,train,8 +C15H15NO2S3,train,5 +C15H15NO3,train,55 +C15H15NO4,train,28 +C15H15NO4S,train,137 +C15H15NO4S2,train,21 +C15H15NO6,train,8 +C15H15NO7,train,10 +C15H16BrClN4O,train,5 +C15H16BrN3O,train,26 +C15H16BrN5,train,8 +C15H16BrN7O2,train,5 +C15H16BrNO2,train,13 +C15H16BrNO3,train,10 +C15H16BrNOS,train,13 +C15H16Cl2N2O2,train,5 +C15H16Cl2N2O8,train,15 +C15H16Cl2N4O,train,28 +C15H16Cl2N4O2,train,14 +C15H16Cl3N3O2,train,5 +C15H16ClF3N6O2,train,5 +C15H16ClFN2O2,train,5 +C15H16ClFN2OS,train,21 +C15H16ClFN4O,train,13 +C15H16ClN3O,train,16 +C15H16ClN3O2,train,133 +C15H16ClN3O3,train,25 +C15H16ClN3O4,train,13 +C15H16ClN3OS,train,58 +C15H16ClN3S,train,18 +C15H16ClN5,train,18 +C15H16ClN5O,train,65 +C15H16ClN5O3,train,13 +C15H16ClN5S,train,8 +C15H16ClNO2S,train,49 +C15H16ClNO3,train,10 +C15H16ClNO3S,train,5 +C15H16ClNO3S2,train,8 +C15H16ClNO4,train,5 +C15H16F2N2O2,train,8 +C15H16F2N2O2S2,train,8 +C15H16F2N4O,train,16 +C15H16F2N4O2,train,55 +C15H16F3N3O,train,8 +C15H16F3N3O2,train,49 +C15H16F3N3O2S,train,39 +C15H16F3N3O3,train,38 +C15H16F3N3OS,train,16 +C15H16F3N5,train,8 +C15H16F3N5O,train,36 +C15H16F3NO3S,train,13 +C15H16F3NO3S2,train,13 +C15H16F4N2O2,train,10 +C15H16F4N6O,train,20 +C15H16FN3O,train,64 +C15H16FN3O2,train,15 +C15H16FN3O3,train,108 +C15H16FN3O3S,train,54 +C15H16FN3OS,train,34 +C15H16FN5O,train,45 +C15H16FN5O2,train,37 +C15H16FN5OS,train,5 +C15H16FN7,train,8 +C15H16FNO2S2,train,5 +C15H16FNO3S,train,42 +C15H16FNO4,train,20 +C15H16FNO4S,train,18 +C15H16N2O,train,26 +C15H16N2O2,train,99 +C15H16N2O2S,train,13 +C15H16N2O3S,train,220 +C15H16N2O3S2,train,49 +C15H16N2O4,train,67 +C15H16N2O4S,train,164 +C15H16N2O5S,train,69 +C15H16N2O5S2,train,10 +C15H16N2O6,train,13 +C15H16N4,train,8 +C15H16N4O,train,56 +C15H16N4O2,train,26 +C15H16N4O2S,train,246 +C15H16N4O2S2,train,39 +C15H16N4O3S2,train,18 +C15H16N4O4S,train,21 +C15H16N4O4S3,train,9 +C15H16N4O6,train,10 +C15H16N4OS3,train,8 +C15H16N6,train,8 +C15H16N6O,train,68 +C15H16N6O2S,train,16 +C15H16N6O3,train,13 +C15H16N6OS,train,131 +C15H16N6OS2,train,26 +C15H16O3,train,35 +C15H16O4,train,69 +C15H16O5S,train,16 +C15H16O8,train,10 +C15H17BrClN5OS,train,10 +C15H17BrN2O,train,50 +C15H17BrN2O2,train,13 +C15H17BrN2O2S,train,18 +C15H17BrN2O3S,train,10 +C15H17BrN2OS,train,5 +C15H17BrN2S,train,6 +C15H17BrN4OS,train,15 +C15H17BrN4OS2,train,10 +C15H17Cl2N3,train,8 +C15H17Cl2N3O,train,26 +C15H17Cl2N3O3,train,5 +C15H17Cl2N5O,train,17 +C15H17Cl2NO2,train,5 +C15H17Cl2NO3,train,16 +C15H17Cl2NO4,train,4 +C15H17Cl2NOS,train,5 +C15H17ClF3NO3,train,5 +C15H17ClFN3O2,train,10 +C15H17ClFNO4S,train,15 +C15H17ClIN3O3,train,17 +C15H17ClN2O2S,train,104 +C15H17ClN2O4,train,13 +C15H17ClN2OS,train,47 +C15H17ClN4,train,26 +C15H17ClN4O,train,80 +C15H17ClN4O2,train,74 +C15H17ClN4OS,train,24 +C15H17ClN4S,train,5 +C15H17ClN6,train,6 +C15H17ClN8,train,5 +C15H17F2N3O2S,train,39 +C15H17F2N3O3,train,31 +C15H17F2N5O,train,29 +C15H17F2N5O2,train,18 +C15H17F3N2O4S,train,8 +C15H17F3N4O,train,33 +C15H17F3N6O2,train,23 +C15H17F4NO3,train,13 +C15H17F6N3S,train,42 +C15H17FN2O2,train,23 +C15H17FN2O2S,train,5 +C15H17FN2O3,train,16 +C15H17FN2O4,train,46 +C15H17FN2O4S,train,8 +C15H17FN4O,train,37 +C15H17FN4O2,train,91 +C15H17FN4O2S,train,36 +C15H17FN4S,train,7 +C15H17FN6,train,16 +C15H17FN6O3,train,5 +C15H17FN6OS2,train,18 +C15H17FN8,train,5 +C15H17IN2O2S,train,8 +C15H17IN2O4S,train,10 +C15H17N3,train,8 +C15H17N3O2,train,288 +C15H17N3O2S,train,181 +C15H17N3O2S2,train,29 +C15H17N3O3,train,140 +C15H17N3O3S,train,247 +C15H17N3O4,train,121 +C15H17N3O4S2,train,13 +C15H17N3O5,train,52 +C15H17N3OS,train,41 +C15H17N3OS2,train,70 +C15H17N3S2,train,8 +C15H17N5,train,37 +C15H17N5O,train,37 +C15H17N5O2,train,123 +C15H17N5O3,train,54 +C15H17N5O3S,train,13 +C15H17N5O4,train,18 +C15H17N5O5,train,45 +C15H17N5OS,train,96 +C15H17N5OS2,train,8 +C15H17N7O2,train,26 +C15H17N7S,train,19 +C15H17NO2,train,52 +C15H17NO2S,train,8 +C15H17NO2S2,train,13 +C15H17NO3,train,79 +C15H17NO3S2,train,30 +C15H17NO4,train,27 +C15H17NO4S,train,15 +C15H17NO5,train,49 +C15H17NO6,train,9 +C15H17NO6S,train,17 +C15H17NOS3,train,8 +C15H17NS2,train,16 +C15H18,train,5 +C15H18Br2N4,train,5 +C15H18BrF2N3O,train,5 +C15H18BrN3,train,32 +C15H18BrN3O2,train,27 +C15H18BrN3O3,train,5 +C15H18BrN5,train,24 +C15H18BrN7,train,29 +C15H18BrNO3,train,8 +C15H18Cl2N2O,train,8 +C15H18Cl2N2OS,train,6 +C15H18Cl2N4O4S2,train,13 +C15H18ClF2NO3,train,23 +C15H18ClN3O,train,40 +C15H18ClN3O2,train,97 +C15H18ClN3O2S,train,62 +C15H18ClN3O3,train,23 +C15H18ClN3O4S,train,20 +C15H18ClN3OS,train,43 +C15H18ClN5,train,5 +C15H18ClN5O,train,73 +C15H18ClN5O2,train,15 +C15H18ClN5S,train,8 +C15H18ClNO5S,train,5 +C15H18F2N2O2,train,13 +C15H18F2N2O3,train,8 +C15H18F2N4,train,8 +C15H18F2N6O7S2,train,13 +C15H18F3N3O2,train,60 +C15H18F3N3O3S,train,11 +C15H18F3N3S,train,9 +C15H18F3N5,train,8 +C15H18F3NO4,train,11 +C15H18F3NO4S,train,40 +C15H18F4O3,train,9 +C15H18FN3O,train,16 +C15H18FN3O2,train,10 +C15H18FN3O2S,train,8 +C15H18FN3O3,train,16 +C15H18FN3O3S,train,48 +C15H18FN3O4S,train,13 +C15H18FN3O5S,train,16 +C15H18FN3OS,train,8 +C15H18FN5,train,8 +C15H18FN5O2S,train,16 +C15H18FN5S,train,5 +C15H18FNO4S,train,13 +C15H18FNO5,train,8 +C15H18IN3O2S,train,16 +C15H18N10O,train,26 +C15H18N2,train,13 +C15H18N2O,train,23 +C15H18N2O2,train,62 +C15H18N2O2S,train,5 +C15H18N2O2S2,train,93 +C15H18N2O3S,train,210 +C15H18N2O3S2,train,99 +C15H18N2O4,train,71 +C15H18N2O4S,train,104 +C15H18N2O5,train,65 +C15H18N2O5S,train,82 +C15H18N2O6,train,16 +C15H18N2O9,train,5 +C15H18N2OS,train,21 +C15H18N2OS2,train,26 +C15H18N4O,train,69 +C15H18N4O2,train,275 +C15H18N4O2S,train,263 +C15H18N4O3,train,314 +C15H18N4O3S,train,176 +C15H18N4O4,train,70 +C15H18N4O4S,train,27 +C15H18N4O4S2,train,10 +C15H18N4OS,train,188 +C15H18N4S2,train,5 +C15H18N6,train,26 +C15H18N6O,train,24 +C15H18N6O2S,train,21 +C15H18N6O3,train,18 +C15H18N6OS,train,28 +C15H18N6S,train,34 +C15H18N8,train,61 +C15H18N8O,train,58 +C15H18N8O5,train,44 +C15H18N8S,train,5 +C15H18O4,train,50 +C15H18O6,train,33 +C15H18O7,train,18 +C15H18O8,train,40 +C15H18O9,train,5 +C15H19BrN2O,train,8 +C15H19BrN2O2,train,25 +C15H19BrN2O3,train,5 +C15H19BrN2O4S,train,8 +C15H19BrN2O5,train,29 +C15H19BrN4O2S,train,5 +C15H19BrN6O2,train,5 +C15H19Cl2N3O2,train,38 +C15H19Cl2N3O3,train,15 +C15H19Cl2N3O4,train,31 +C15H19Cl2NO3,train,5 +C15H19ClN2O,train,8 +C15H19ClN2O2S,train,5 +C15H19ClN2O3,train,35 +C15H19ClN2O3S,train,28 +C15H19ClN2O4S,train,10 +C15H19ClN2O5,train,20 +C15H19ClN2O5S,train,8 +C15H19ClN4O,train,44 +C15H19ClN4O2,train,39 +C15H19ClN4S,train,8 +C15H19ClN6,train,8 +C15H19ClN6O2S,train,13 +C15H19F2N3O,train,8 +C15H19F2N5O,train,8 +C15H19F2NO2,train,13 +C15H19F2NO3S,train,16 +C15H19F2NO4,train,16 +C15H19F2NO4S,train,10 +C15H19F3N2O2,train,40 +C15H19F3N2O2S,train,29 +C15H19F3N2O3S,train,26 +C15H19F3N4O,train,21 +C15H19F3N4O2,train,24 +C15H19F3N4OS,train,8 +C15H19F4N3O2,train,26 +C15H19FN2O2S2,train,23 +C15H19FN2O3,train,32 +C15H19FN2O3S,train,21 +C15H19FN2O4S,train,18 +C15H19FN4,train,8 +C15H19FN4O2,train,16 +C15H19FN4O2S,train,16 +C15H19FN4OS,train,8 +C15H19FN6,train,5 +C15H19FN6O,train,33 +C15H19FN6O2,train,7 +C15H19N3O2,train,170 +C15H19N3O2S,train,360 +C15H19N3O3,train,111 +C15H19N3O4,train,152 +C15H19N3O4S,train,98 +C15H19N3O5,train,13 +C15H19N3O6S,train,23 +C15H19N3OS,train,21 +C15H19N3OS2,train,29 +C15H19N5,train,57 +C15H19N5O,train,67 +C15H19N5O2,train,301 +C15H19N5O3,train,100 +C15H19N5O3S,train,147 +C15H19N5O4,train,5 +C15H19N5O4S,train,10 +C15H19N5OS,train,113 +C15H19N5OS2,train,45 +C15H19N5S,train,18 +C15H19N7O,train,44 +C15H19N7O2,train,13 +C15H19N7O3S,train,18 +C15H19NO2,train,21 +C15H19NO2S,train,5 +C15H19NO2S2,train,5 +C15H19NO3,train,202 +C15H19NO4,train,165 +C15H19NO4S,train,32 +C15H19NO5,train,69 +C15H19NO5S,train,28 +C15H19NO9,train,15 +C15H20BrN3O,train,13 +C15H20BrNO,train,19 +C15H20BrNO2,train,34 +C15H20BrNO3,train,13 +C15H20Cl2N2O,train,10 +C15H20Cl2N2O3,train,8 +C15H20ClFN2O2,train,26 +C15H20ClFN4O,train,12 +C15H20ClN3O2,train,21 +C15H20ClN3O3,train,21 +C15H20ClN3O3S,train,16 +C15H20ClN3O4,train,39 +C15H20ClN3OS,train,6 +C15H20ClN5,train,16 +C15H20ClN5O,train,21 +C15H20ClNO3,train,11 +C15H20ClNO3S2,train,13 +C15H20ClNO4S,train,36 +C15H20F2N2O2S,train,22 +C15H20F2N2O3,train,10 +C15H20F2N6O,train,15 +C15H20F3N3O,train,97 +C15H20F3N3O2,train,27 +C15H20F3N3OS,train,8 +C15H20F3NOS,train,16 +C15H20FN3O2,train,8 +C15H20FN3O3,train,16 +C15H20FN3OS,train,8 +C15H20FN5O2,train,8 +C15H20FN5O3S,train,13 +C15H20FNO5S,train,5 +C15H20N2,train,8 +C15H20N2O,train,22 +C15H20N2O2,train,52 +C15H20N2O2S,train,5 +C15H20N2O2S2,train,13 +C15H20N2O3,train,170 +C15H20N2O3S2,train,10 +C15H20N2O4,train,75 +C15H20N2O4S,train,113 +C15H20N2O4S2,train,5 +C15H20N2O5,train,85 +C15H20N2O5S,train,95 +C15H20N4,train,7 +C15H20N4O2S,train,257 +C15H20N4O2S2,train,28 +C15H20N4O3,train,115 +C15H20N4O3S,train,89 +C15H20N4O3S2,train,10 +C15H20N4O4,train,80 +C15H20N4O4S2,train,10 +C15H20N4O5,train,36 +C15H20N4O5S,train,13 +C15H20N4OS,train,203 +C15H20N4OS2,train,8 +C15H20N6O,train,102 +C15H20N6O2,train,87 +C15H20N6O2S,train,29 +C15H20N6O6,train,10 +C15H20N6OS,train,18 +C15H20O10,train,10 +C15H20O2,train,13 +C15H20O4,train,173 +C15H20O6,train,27 +C15H20O7,train,15 +C15H21BrN2O,train,8 +C15H21BrN4O2,train,8 +C15H21Cl2N3O2,train,10 +C15H21ClFN3O2,train,16 +C15H21ClN2O2,train,13 +C15H21ClN2O2S,train,8 +C15H21ClN2O3,train,54 +C15H21ClN2O4S,train,41 +C15H21ClN4O2,train,8 +C15H21ClN4O2S,train,8 +C15H21ClN4O4S2,train,10 +C15H21F2N3O2,train,23 +C15H21F3N2O2,train,29 +C15H21F3N2O3S2,train,8 +C15H21F3N4,train,8 +C15H21F3N4O,train,106 +C15H21F3N4O2,train,37 +C15H21F3N4O4,train,8 +C15H21FN2O2,train,7 +C15H21FN2O3S,train,39 +C15H21FN4O2,train,21 +C15H21FN6O,train,8 +C15H21IN6O2,train,24 +C15H21N3O,train,64 +C15H21N3O2,train,157 +C15H21N3O2S,train,163 +C15H21N3O2S2,train,37 +C15H21N3O2S3,train,22 +C15H21N3O3,train,60 +C15H21N3O3S,train,185 +C15H21N3O3S2,train,5 +C15H21N3O4S,train,72 +C15H21N3O5,train,10 +C15H21N3O6,train,15 +C15H21N3OS,train,8 +C15H21N5,train,27 +C15H21N5O,train,69 +C15H21N5O2,train,158 +C15H21N5O3S,train,23 +C15H21N5OS,train,53 +C15H21N5S,train,16 +C15H21N7O,train,18 +C15H21N7O2,train,17 +C15H21N7O3,train,8 +C15H21N7S,train,20 +C15H21NO2,train,8 +C15H21NO3,train,79 +C15H21NO3S,train,13 +C15H21NO3S2,train,21 +C15H21NO4,train,86 +C15H21NO4S,train,149 +C15H21NO4S2,train,13 +C15H21NO5S,train,54 +C15H21NO6,train,46 +C15H21NO6S,train,22 +C15H21NO7S2,train,18 +C15H22BrN3O,train,8 +C15H22BrNO,train,8 +C15H22BrNO3,train,16 +C15H22ClN3O2,train,16 +C15H22ClN3O3S,train,23 +C15H22ClN5O2,train,5 +C15H22ClNO2,train,13 +C15H22ClNO4S2,train,1 +C15H22F3N3O2S,train,14 +C15H22FN3O2S,train,8 +C15H22FN3O3,train,8 +C15H22FN3O6,train,23 +C15H22N2,train,34 +C15H22N2O,train,66 +C15H22N2O2,train,118 +C15H22N2O3,train,123 +C15H22N2O3S,train,175 +C15H22N2O4,train,60 +C15H22N2O4S,train,204 +C15H22N2O5,train,45 +C15H22N2O6,train,18 +C15H22N2O6S2,train,23 +C15H22N2O8S2,train,10 +C15H22N2OS,train,10 +C15H22N4O,train,64 +C15H22N4O2,train,110 +C15H22N4O2S,train,19 +C15H22N4O3,train,91 +C15H22N4O3S,train,65 +C15H22N4O4,train,33 +C15H22N4O4S,train,15 +C15H22N4OS2,train,8 +C15H22N6,train,26 +C15H22N6O,train,213 +C15H22N6OS,train,31 +C15H22N6S,train,8 +C15H22O,train,29 +C15H22O10,train,8 +C15H22O2,train,22 +C15H22O3,train,88 +C15H22O4,train,154 +C15H22O5,train,82 +C15H22O6,train,21 +C15H22O8,train,10 +C15H23BrN2O,train,13 +C15H23BrN2O2,train,8 +C15H23BrN4O2S,train,5 +C15H23ClN2O3S,train,6 +C15H23ClN4O,train,18 +C15H23ClN4O2,train,5 +C15H23ClN4O3S,train,49 +C15H23F2N3O3,train,23 +C15H23F3N4O,train,16 +C15H23FN2O2S,train,8 +C15H23FN2O4S,train,13 +C15H23FN4O3,train,13 +C15H23N3O,train,53 +C15H23N3O2,train,159 +C15H23N3O3,train,84 +C15H23N3O3S,train,94 +C15H23N3O4,train,55 +C15H23N3O4S,train,158 +C15H23N3OS,train,16 +C15H23N3OS2,train,63 +C15H23N5O,train,24 +C15H23N5O2,train,137 +C15H23N5O3,train,33 +C15H23N5S,train,44 +C15H23N5S2,train,19 +C15H23N6O5S+,train,26 +C15H23N7O3,train,5 +C15H23N7OS,train,13 +C15H23N7S,train,20 +C15H23NO2,train,26 +C15H23NO2S,train,6 +C15H23NO3,train,83 +C15H23NO3S,train,5 +C15H23NO4,train,33 +C15H23NO4S,train,27 +C15H23NO4S2,train,15 +C15H23NO5,train,15 +C15H23NO5S,train,35 +C15H23NO6S,train,8 +C15H24F2N2O2,train,28 +C15H24F3N3O2,train,8 +C15H24N2O,train,57 +C15H24N2O2,train,46 +C15H24N2O2S,train,8 +C15H24N2O2S2,train,8 +C15H24N2O3S,train,35 +C15H24N2O3S2,train,24 +C15H24N2O4,train,10 +C15H24N2O4S,train,34 +C15H24N2O5,train,10 +C15H24N2O5S,train,13 +C15H24N4O,train,44 +C15H24N4O2,train,98 +C15H24N4O2S,train,83 +C15H24N4O3S,train,48 +C15H24N4O6S2,train,15 +C15H24N4OS,train,28 +C15H24N6O,train,24 +C15H24N6O2,train,28 +C15H24O10,train,33 +C15H24O2,train,10 +C15H24O3,train,45 +C15H24O4,train,64 +C15H24O5,train,23 +C15H25ClN4O2,train,16 +C15H25N3O2,train,71 +C15H25N3O2S,train,24 +C15H25N3O3,train,8 +C15H25N3O3S,train,64 +C15H25N3O4S,train,32 +C15H25N3O5S,train,10 +C15H25N5O2,train,45 +C15H25N5O3,train,5 +C15H25N5O4S,train,16 +C15H25NO3,train,24 +C15H25NO3S,train,20 +C15H25NO3S2,train,9 +C15H25NO4,train,58 +C15H25NO5,train,6 +C15H26ClN5O,train,13 +C15H26F2N2O2,train,16 +C15H26N2,train,22 +C15H26N2O2S2,train,8 +C15H26N2O3,train,22 +C15H26N2O3S,train,8 +C15H26N2O4,train,36 +C15H26N2O4S,train,83 +C15H26N2O5,train,12 +C15H26N4O,train,8 +C15H26N4O2,train,18 +C15H26N4O3,train,5 +C15H26N4O3S,train,42 +C15H26N4O4,train,16 +C15H26N6O2,train,8 +C15H26N6O3,train,5 +C15H26O13,train,13 +C15H26O4,train,31 +C15H26O5,train,10 +C15H27N3O,train,8 +C15H27N3O2,train,18 +C15H27N3O3,train,12 +C15H27N3O4S,train,20 +C15H27N5O5,train,16 +C15H27N7O,train,8 +C15H27N7O7S,train,8 +C15H27N7O8,train,13 +C15H27NO3S,train,12 +C15H27NO6,train,17 +C15H28N2O2,train,39 +C15H28N2O4,train,17 +C15H28N2O4S,train,18 +C15H28N4O3,train,5 +C15H28N4O4,train,49 +C15H28N6O,train,16 +C15H28O4,train,5 +C15H28O8,train,10 +C15H29N3O2,train,16 +C15H29N3O3S,train,8 +C15H29N3O5,train,13 +C15H30N2O2S,train,8 +C15H30N2O4,train,8 +C15H30N4O3,train,27 +C15H7ClF2N4OS,train,5 +C15H8Br2ClNO2,train,8 +C15H8Br2INO2,train,8 +C15H8BrF6NO2,train,5 +C15H8Cl2FN3O,train,8 +C15H8Cl2O3,train,5 +C15H8ClF6NO2,train,6 +C15H8F4N4O,train,10 +C15H8F6N2O2,train,8 +C15H8F7NO3,train,16 +C15H8N2O2,train,5 +C15H8O4,train,5 +C15H8O5,train,11 +C15H8O6,train,16 +C15H8O7,train,18 +C15H9BrClN3OS,train,8 +C15H9BrN2O2,train,10 +C15H9BrN2O6S2,train,5 +C15H9BrN2S,train,6 +C15H9BrO3,train,4 +C15H9Cl2N5OS,train,5 +C15H9ClFN5,train,13 +C15H9ClN2O2S2,train,6 +C15H9ClN2O3,train,5 +C15H9ClN6O,train,19 +C15H9ClO6,train,6 +C15H9F2N5O3,train,16 +C15H9F3N2O2,train,12 +C15H9F3N4,train,18 +C15H9F4N5OS,train,16 +C15H9F4NO3,train,13 +C15H9F6N5OS,train,8 +C15H9N5O2S,train,5 +C16H10BrN3O2,train,13 +C16H10BrNO3,train,13 +C16H10Cl2FN3O3S2,train,13 +C16H10Cl2N2O,train,16 +C16H10Cl2N2O2,train,5 +C16H10Cl2N2O3S,train,5 +C16H10Cl2O3,train,5 +C16H10ClF3N2O,train,62 +C16H10ClF3N2O3,train,10 +C16H10ClF6NO2,train,17 +C16H10ClFN2O2,train,10 +C16H10ClN3O2S,train,5 +C16H10ClN3O3S,train,5 +C16H10ClN3O5,train,10 +C16H10ClN5O,train,8 +C16H10F2N2O2,train,13 +C16H10F2N6O,train,9 +C16H10F4N4,train,23 +C16H10F6N8S2,train,16 +C16H10FN3,train,37 +C16H10FN3O2,train,13 +C16H10FN3OS2,train,5 +C16H10FN5O,train,13 +C16H10IN3O2,train,13 +C16H10N2O,train,5 +C16H10N2O8S2,train,10 +C16H10N2OS2,train,16 +C16H10O,train,11 +C16H10O10S3,train,5 +C16H10O7,train,16 +C16H11BrClN3O2S,train,18 +C16H11BrClN3OS,train,13 +C16H11BrFN3O2,train,5 +C16H11BrN2O,train,40 +C16H11BrN2O2,train,22 +C16H11BrN2O4,train,5 +C16H11BrN4O,train,5 +C16H11BrN6O,train,10 +C16H11BrO3,train,5 +C16H11Cl2F2N3OS2,train,5 +C16H11Cl2N3O2S,train,13 +C16H11Cl2N3O3,train,13 +C16H11Cl2N3OS2,train,10 +C16H11Cl2N5,train,10 +C16H11Cl2NO,train,5 +C16H11Cl3F3N3O3,train,9 +C16H11ClF2N4O,train,13 +C16H11ClF3N3O2S,train,8 +C16H11ClF3N3OS3,train,7 +C16H11ClF6N2O,train,5 +C16H11ClN2O,train,5 +C16H11ClN2O2S,train,16 +C16H11ClN2O3,train,23 +C16H11ClN2O3S,train,8 +C16H11ClN2OS,train,14 +C16H11ClN4O,train,5 +C16H11ClN4O2S3,train,16 +C16H11ClN4S,train,10 +C16H11ClN6O3S,train,8 +C16H11ClO4S,train,8 +C16H11F2N5O,train,6 +C16H11F2NO2S,train,13 +C16H11F3N2O,train,24 +C16H11F3N2O2,train,28 +C16H11F3N2OS,train,9 +C16H11F3N4O,train,13 +C16H11F3N4O2,train,10 +C16H11F4N3O2S,train,5 +C16H11FN2O2S,train,30 +C16H11FN4O2,train,11 +C16H11FN4S,train,16 +C16H11FN6,train,13 +C16H11FN6O2S2,train,13 +C16H11N3,train,5 +C16H11N3O,train,8 +C16H11N3O2,train,10 +C16H11N3O3,train,10 +C16H11N3O4,train,16 +C16H11N3O4S,train,5 +C16H11N3S2,train,8 +C16H11N5O2,train,16 +C16H11N5O2S,train,12 +C16H11N5S,train,21 +C16H11N7O,train,5 +C16H11NO2,train,12 +C16H11NO3,train,13 +C16H11NO3S2,train,8 +C16H11NO4S,train,24 +C16H12BrClN2O4,train,4 +C16H12BrF2N3O2,train,5 +C16H12BrN3O,train,24 +C16H12BrNO,train,6 +C16H12BrNO2,train,5 +C16H12BrNO3,train,10 +C16H12Cl2N2,train,12 +C16H12Cl2N2O4S,train,9 +C16H12Cl2N2S,train,8 +C16H12Cl2N4O,train,5 +C16H12Cl2O7,train,5 +C16H12ClF3N2O5S2,train,8 +C16H12ClFN2O4S,train,10 +C16H12ClFN4O,train,28 +C16H12ClFN4O2,train,10 +C16H12ClFN4O3,train,15 +C16H12ClN3O,train,5 +C16H12ClN3O2,train,95 +C16H12ClN3O2S,train,63 +C16H12ClN3OS,train,97 +C16H12ClN5O,train,8 +C16H12ClNO,train,18 +C16H12ClNO3,train,5 +C16H12ClNOS,train,16 +C16H12F2N2O2,train,18 +C16H12F2N2O3,train,5 +C16H12F2N4OS,train,23 +C16H12F3N3O,train,19 +C16H12F3N3S,train,8 +C16H12F3NO3,train,23 +C16H12F4N2O3S2,train,8 +C16H12F5N3O,train,5 +C16H12FN3O2S,train,34 +C16H12FN3S,train,6 +C16H12FN5O,train,38 +C16H12FN5O2,train,8 +C16H12FNO3S,train,8 +C16H12FNO4,train,5 +C16H12FNO5,train,5 +C16H12FNO5S2,train,8 +C16H12N2,train,8 +C16H12N2O,train,8 +C16H12N2O2S2,train,28 +C16H12N2O3S,train,61 +C16H12N2O4S,train,25 +C16H12N2O7S2,train,5 +C16H12N4O,train,8 +C16H12N4O2S,train,25 +C16H12N4O3S,train,15 +C16H12N4O5S,train,13 +C16H12N4OS,train,32 +C16H12N4S,train,16 +C16H12N4S2,train,24 +C16H12N6O,train,21 +C16H12N6O2,train,13 +C16H12N6S,train,13 +C16H12N8O,train,23 +C16H12NO3+,train,5 +C16H12O2,train,6 +C16H12O4,train,101 +C16H12O5,train,165 +C16H12O7,train,86 +C16H12O7S,train,10 +C16H12O8,train,5 +C16H13Br2N3O3,train,12 +C16H13BrClNO2,train,5 +C16H13BrF2N2O4,train,13 +C16H13BrF3IN2O4,train,10 +C16H13BrF3N5O,train,18 +C16H13BrN2,train,8 +C16H13BrN2O2,train,22 +C16H13BrN2O2S,train,51 +C16H13BrN2O3S2,train,5 +C16H13BrN2O4S,train,10 +C16H13BrN2O4S2,train,6 +C16H13Cl2N3O,train,5 +C16H13Cl2N3O2,train,21 +C16H13Cl2NO,train,10 +C16H13Cl2NO3,train,10 +C16H13Cl3N2OS,train,16 +C16H13ClF2N2O,train,5 +C16H13ClF3N3O3S2,train,8 +C16H13ClF3NO,train,4 +C16H13ClFN3O2S,train,8 +C16H13ClN2O2,train,58 +C16H13ClN2O2S,train,61 +C16H13ClN2O3S,train,48 +C16H13ClN2OS,train,64 +C16H13ClN2S,train,36 +C16H13ClN4,train,6 +C16H13ClN4O,train,70 +C16H13ClN4O2,train,8 +C16H13ClN4O3,train,41 +C16H13ClN4OS,train,18 +C16H13ClO4S,train,5 +C16H13F2N3OS,train,21 +C16H13F2N5O2,train,19 +C16H13F2N7,train,15 +C16H13F2NO2,train,8 +C16H13F2NO3,train,13 +C16H13F2NO4,train,23 +C16H13F3N2O,train,25 +C16H13F3N2O2S,train,18 +C16H13F3N2O3,train,21 +C16H13F3N4,train,8 +C16H13F3N4O,train,25 +C16H13F3N4O2S,train,9 +C16H13F3N4O3S,train,10 +C16H13F3N4OS,train,26 +C16H13F4N3O2,train,33 +C16H13FN2O2S,train,8 +C16H13FN2O3,train,23 +C16H13FN2O3S,train,5 +C16H13FN2O3S2,train,9 +C16H13FN2O4S,train,5 +C16H13FN2OS,train,33 +C16H13FN4O,train,18 +C16H13FN4O2,train,46 +C16H13IN2O3,train,5 +C16H13N3O,train,8 +C16H13N3O2,train,26 +C16H13N3O2S,train,59 +C16H13N3O3,train,17 +C16H13N3O3S,train,20 +C16H13N3O3S2,train,13 +C16H13N3O5,train,21 +C16H13N3OS2,train,29 +C16H13N5O2S,train,10 +C16H13N5O3,train,5 +C16H13N5OS,train,50 +C16H13N5S,train,69 +C16H13N7O,train,29 +C16H13N7S,train,23 +C16H13NO2,train,13 +C16H13NO2S,train,4 +C16H13NO2S2,train,6 +C16H13NO3,train,8 +C16H13NO5,train,5 +C16H14Br2N4O4,train,5 +C16H14BrN3O,train,32 +C16H14BrN3O2,train,33 +C16H14BrN5O,train,8 +C16H14Cl2N2O2S,train,4 +C16H14Cl2N2O4,train,5 +C16H14Cl2N4,train,8 +C16H14Cl2N4O,train,78 +C16H14ClF3N2O2,train,8 +C16H14ClFN2O3S,train,16 +C16H14ClFN4O,train,15 +C16H14ClFN6O3,train,15 +C16H14ClN3O2S,train,91 +C16H14ClN3O2S2,train,21 +C16H14ClN3O3,train,19 +C16H14ClN3O5,train,10 +C16H14ClN3OS,train,44 +C16H14ClN3S,train,13 +C16H14ClN5,train,16 +C16H14ClN5O,train,62 +C16H14ClN5O2,train,31 +C16H14ClN5O3,train,21 +C16H14ClN5O4,train,10 +C16H14ClNO2,train,36 +C16H14ClNO2S,train,5 +C16H14ClNO3,train,10 +C16H14ClNO3S,train,5 +C16H14F2N2O2,train,16 +C16H14F2N2O2S,train,13 +C16H14F2N2O2S3,train,11 +C16H14F2N2O3,train,8 +C16H14F2N2O3S,train,8 +C16H14F2N6,train,8 +C16H14F3IN2O4,train,16 +C16H14F3N3O,train,13 +C16H14F3N3O2,train,45 +C16H14F3N3O2S,train,62 +C16H14F3N3O3,train,21 +C16H14F3N5O,train,50 +C16H14F3N5O2S,train,23 +C16H14F3N5S,train,8 +C16H14F3N7O,train,8 +C16H14F3NO3S,train,26 +C16H14F3NO4S,train,8 +C16H14F4N4O,train,5 +C16H14F6N2O,train,18 +C16H14F6N2O4S2,train,8 +C16H14FIN4O3,train,13 +C16H14FN3O,train,20 +C16H14FN3O2,train,8 +C16H14FN3O2S,train,16 +C16H14FN5O,train,56 +C16H14FN5O2,train,49 +C16H14FN5O2S,train,13 +C16H14FN5OS,train,10 +C16H14FNO3,train,18 +C16H14FNO4,train,21 +C16H14FNO4S,train,23 +C16H14INO4,train,11 +C16H14N2,train,7 +C16H14N2O,train,6 +C16H14N2O2S,train,16 +C16H14N2O2S2,train,21 +C16H14N2O3,train,77 +C16H14N2O3S,train,131 +C16H14N2O4,train,57 +C16H14N2O5,train,15 +C16H14N2O5S,train,10 +C16H14N2O6S,train,23 +C16H14N2OS2,train,115 +C16H14N4,train,20 +C16H14N4O2,train,21 +C16H14N4O3,train,84 +C16H14N4O3S,train,49 +C16H14N4OS,train,117 +C16H14N4OS2,train,29 +C16H14N4S2,train,8 +C16H14N6O4S,train,13 +C16H14N6OS4,train,13 +C16H14N6S,train,29 +C16H14N6S2,train,5 +C16H14O10,train,10 +C16H14O3,train,37 +C16H14O4,train,160 +C16H14O5,train,147 +C16H14O6,train,81 +C16H14O7,train,30 +C16H14O8,train,5 +C16H15BrClN3O2S,train,10 +C16H15BrFN3O2,train,8 +C16H15BrN2O2,train,10 +C16H15BrN2O2S3,train,25 +C16H15BrN2O3,train,15 +C16H15BrN2O5S,train,5 +C16H15BrN6O3,train,5 +C16H15Cl2N,train,10 +C16H15Cl2N5,train,15 +C16H15Cl2N5O,train,13 +C16H15Cl2NO,train,5 +C16H15Cl2NO3,train,5 +C16H15Cl2NO3S,train,10 +C16H15Cl2NO4,train,23 +C16H15ClFN3O2,train,8 +C16H15ClFN3O2S2,train,16 +C16H15ClFN3O3S,train,5 +C16H15ClFN3O4S,train,5 +C16H15ClFN5O,train,8 +C16H15ClFNO2,train,10 +C16H15ClFNO3,train,31 +C16H15ClFNOS,train,13 +C16H15ClN2O3S,train,11 +C16H15ClN2O4,train,18 +C16H15ClN2O5,train,5 +C16H15ClN2O6,train,5 +C16H15ClN2OS,train,48 +C16H15ClN4O,train,135 +C16H15ClN4O2,train,28 +C16H15ClN4O3,train,24 +C16H15ClN4O3S2,train,10 +C16H15ClN4OS,train,42 +C16H15ClN4S,train,18 +C16H15ClO6,train,5 +C16H15F2N3O,train,8 +C16H15F2N3O2S,train,5 +C16H15F2N3O4S,train,70 +C16H15F2N5,train,8 +C16H15F2N5O,train,17 +C16H15F2N5O2,train,13 +C16H15F2N5OS,train,13 +C16H15F2NO4S,train,8 +C16H15F2NOS,train,11 +C16H15F3N2O,train,8 +C16H15F3N2O2,train,47 +C16H15F3N2O2S,train,8 +C16H15F3N2O3,train,39 +C16H15F3N2O3S,train,21 +C16H15F3N2O4,train,47 +C16H15F3N2OS,train,5 +C16H15F3N4O,train,43 +C16H15F3N4OS,train,16 +C16H15F3N6,train,81 +C16H15F4N3,train,16 +C16H15F6N5O,train,76 +C16H15FN2O,train,21 +C16H15FN2O2,train,8 +C16H15FN2O2S,train,13 +C16H15FN2O3,train,21 +C16H15FN2O3S,train,14 +C16H15FN2O4,train,49 +C16H15FN2OS,train,21 +C16H15FN4,train,6 +C16H15FN4O2,train,84 +C16H15FN4O2S,train,29 +C16H15FN4O2S2,train,13 +C16H15FN4O3,train,21 +C16H15FN6,train,16 +C16H15FN6O,train,13 +C16H15FN6O2,train,13 +C16H15FN6OS,train,8 +C16H15IN4O2,train,5 +C16H15IO3S,train,12 +C16H15N,train,16 +C16H15N2+,train,6 +C16H15N3,train,24 +C16H15N3O,train,43 +C16H15N3O2,train,81 +C16H15N3O2S,train,245 +C16H15N3O2S2,train,50 +C16H15N3O3,train,62 +C16H15N3O4,train,84 +C16H15N3O4S,train,60 +C16H15N3O5,train,25 +C16H15N3OS,train,26 +C16H15N3OS2,train,37 +C16H15N5,train,14 +C16H15N5O,train,114 +C16H15N5O2S,train,57 +C16H15N5O3,train,56 +C16H15N5O3S,train,10 +C16H15N5O7S2,train,31 +C16H15N5S,train,29 +C16H15N5S2,train,16 +C16H15N7,train,8 +C16H15N7O,train,16 +C16H15N7O2,train,12 +C16H15N7OS2,train,13 +C16H15N7S,train,21 +C16H15N9,train,8 +C16H15NO2,train,36 +C16H15NO2S2,train,42 +C16H15NO3,train,67 +C16H15NO3S,train,77 +C16H15NO4,train,31 +C16H15NO4S,train,32 +C16H15NO4S4,train,8 +C16H15NO5,train,34 +C16H15NO6S,train,8 +C16H15NOS2,train,10 +C16H16BrN3O,train,8 +C16H16BrN3S,train,5 +C16H16BrN5,train,5 +C16H16BrNO,train,16 +C16H16Cl2N2O4S,train,23 +C16H16Cl4N2O4S4,train,12 +C16H16ClF2N3O3,train,13 +C16H16ClFN2O2S,train,5 +C16H16ClFN2O4,train,5 +C16H16ClFN6,train,8 +C16H16ClN3O,train,84 +C16H16ClN3O2,train,124 +C16H16ClN3O2S,train,48 +C16H16ClN3O3,train,45 +C16H16ClN3O3S,train,64 +C16H16ClN3OS,train,8 +C16H16ClN5,train,31 +C16H16ClN5O,train,27 +C16H16ClN5O2,train,7 +C16H16ClN5O3,train,13 +C16H16ClN7,train,11 +C16H16ClNO2S,train,42 +C16H16ClNO3,train,20 +C16H16ClNO4,train,27 +C16H16ClNOS,train,57 +C16H16F2N2O2,train,8 +C16H16F2N2OS,train,17 +C16H16F2N4O3S,train,5 +C16H16F2N6,train,8 +C16H16F2N6S,train,18 +C16H16F3N3,train,21 +C16H16F3N3O2,train,53 +C16H16F3N3O3,train,21 +C16H16F3N3O3S,train,36 +C16H16F3N3O4S,train,29 +C16H16F3N3O5S,train,10 +C16H16F3N3OS,train,8 +C16H16F3N5O2S,train,7 +C16H16F3N7O,train,13 +C16H16F3N7O2,train,13 +C16H16F3N7OS2,train,13 +C16H16F3NO2S,train,8 +C16H16F3NO3,train,32 +C16H16F3NO4,train,10 +C16H16F3NO4S,train,5 +C16H16F3NO5S,train,13 +C16H16F4N2O2,train,13 +C16H16FN3,train,8 +C16H16FN3O2,train,137 +C16H16FN3O2S,train,21 +C16H16FN3O3,train,20 +C16H16FN3O3S,train,52 +C16H16FN3OS,train,60 +C16H16FN3S,train,21 +C16H16FN5O,train,61 +C16H16FN5OS,train,10 +C16H16FN7O,train,21 +C16H16FNO2S,train,21 +C16H16FNO3,train,16 +C16H16FNO4,train,10 +C16H16FNO4S,train,5 +C16H16FNO5,train,13 +C16H16INO3S,train,8 +C16H16N10,train,13 +C16H16N2O2S,train,163 +C16H16N2O2S2,train,29 +C16H16N2O3,train,70 +C16H16N2O3S,train,281 +C16H16N2O3S2,train,13 +C16H16N2O4,train,169 +C16H16N2O4S,train,51 +C16H16N2O4S2,train,7 +C16H16N2O5,train,62 +C16H16N2O5S2,train,8 +C16H16N2O6,train,10 +C16H16N2OS2,train,55 +C16H16N4,train,6 +C16H16N4O,train,49 +C16H16N4O2,train,74 +C16H16N4O2S,train,216 +C16H16N4O3,train,184 +C16H16N4O3S,train,150 +C16H16N4O4,train,39 +C16H16N4O5,train,5 +C16H16N4O8S,train,8 +C16H16N4OS,train,291 +C16H16N4OS2,train,5 +C16H16N6,train,11 +C16H16N6O,train,86 +C16H16N6O3,train,26 +C16H16N6S,train,10 +C16H16N8,train,8 +C16H16N8O,train,10 +C16H16O3,train,9 +C16H16O4,train,40 +C16H16O5,train,34 +C16H16O6,train,162 +C16H16O7,train,5 +C16H16O8,train,8 +C16H16O9,train,10 +C16H17BrClN3O3,train,20 +C16H17BrN2O,train,5 +C16H17BrN2O2,train,18 +C16H17BrN2O3,train,5 +C16H17BrN4O2S,train,13 +C16H17Cl2N3O,train,12 +C16H17Cl2N3O2,train,10 +C16H17Cl2N3O2S,train,23 +C16H17Cl2N5O,train,8 +C16H17Cl2N5O2,train,20 +C16H17Cl2NO,train,8 +C16H17Cl2NO2,train,8 +C16H17ClFN3O2,train,18 +C16H17ClFN3O4,train,9 +C16H17ClFN5O,train,27 +C16H17ClFNO2S,train,15 +C16H17ClFNO4,train,5 +C16H17ClN2O2,train,62 +C16H17ClN2O2S,train,18 +C16H17ClN2O3S2,train,5 +C16H17ClN2O4,train,21 +C16H17ClN2O4S,train,18 +C16H17ClN2O5,train,18 +C16H17ClN2O5S,train,20 +C16H17ClN2OS,train,73 +C16H17ClN4O,train,89 +C16H17ClN4O2,train,96 +C16H17ClN4O3S,train,5 +C16H17ClN6,train,26 +C16H17ClN6O,train,18 +C16H17ClN6O3S2,train,10 +C16H17ClNO5P,train,31 +C16H17F2N3O,train,30 +C16H17F2N3O2,train,21 +C16H17F2N3O3,train,18 +C16H17F2N3O3S,train,13 +C16H17F2N3O4,train,23 +C16H17F2N5O,train,68 +C16H17F2N5O2,train,16 +C16H17F2NO5,train,13 +C16H17F3N2O,train,8 +C16H17F3N2O2,train,40 +C16H17F3N2O2S,train,22 +C16H17F3N2O3,train,5 +C16H17F3N2O4S,train,13 +C16H17F3N4,train,10 +C16H17F3N4O,train,110 +C16H17F3N4O2,train,33 +C16H17F3N4O2S,train,23 +C16H17F5N6O,train,8 +C16H17FN2O2S,train,36 +C16H17FN2O2S2,train,13 +C16H17FN2O3,train,37 +C16H17FN2O3S,train,16 +C16H17FN2OS2,train,5 +C16H17FN4,train,8 +C16H17FN4O2,train,37 +C16H17FN4O2S,train,10 +C16H17FN4OS,train,13 +C16H17FN4S,train,8 +C16H17FN6,train,48 +C16H17FN6O,train,50 +C16H17FN6S,train,5 +C16H17N3,train,16 +C16H17N3O2,train,102 +C16H17N3O2S2,train,31 +C16H17N3O3,train,94 +C16H17N3O3S,train,160 +C16H17N3O3S3,train,5 +C16H17N3O4,train,171 +C16H17N3O4S,train,101 +C16H17N3O5,train,55 +C16H17N3O5S,train,28 +C16H17N3O7S2,train,6 +C16H17N3OS,train,8 +C16H17N3OS2,train,60 +C16H17N5,train,27 +C16H17N5O,train,41 +C16H17N5O2,train,268 +C16H17N5O3,train,127 +C16H17N5O3S2,train,9 +C16H17N5O5,train,10 +C16H17N5OS,train,158 +C16H17N5OS2,train,18 +C16H17N7,train,8 +C16H17N7O,train,49 +C16H17N7O2,train,29 +C16H17N7O2S,train,66 +C16H17N7S,train,8 +C16H17N9,train,29 +C16H17NO2,train,44 +C16H17NO2S,train,8 +C16H17NO2S2,train,8 +C16H17NO3,train,36 +C16H17NO3S,train,138 +C16H17NO3S2,train,41 +C16H17NO4,train,41 +C16H17NO4S,train,96 +C16H17NO5,train,113 +C16H17NO5S,train,26 +C16H17NO6,train,8 +C16H17NOS2,train,30 +C16H17O3P,train,8 +C16H18BrClN2O3,train,15 +C16H18BrF3N6,train,8 +C16H18BrN3O,train,24 +C16H18BrN3O2,train,26 +C16H18BrN3O3,train,12 +C16H18BrN3O3S,train,5 +C16H18BrNO2,train,5 +C16H18BrNO3,train,5 +C16H18BrNO4S,train,4 +C16H18Cl2N2O4,train,13 +C16H18Cl2N4,train,8 +C16H18Cl2N4O,train,13 +C16H18Cl2N4O2,train,15 +C16H18ClFN2OS,train,8 +C16H18ClFN4O,train,15 +C16H18ClN3O,train,59 +C16H18ClN3O2,train,73 +C16H18ClN3O2S,train,16 +C16H18ClN3O3S,train,16 +C16H18ClN3O4,train,26 +C16H18ClN3O4S2,train,23 +C16H18ClN3OS,train,32 +C16H18ClN5,train,8 +C16H18ClN5O,train,61 +C16H18ClN5O2,train,53 +C16H18ClN5O2S3,train,13 +C16H18ClN5S,train,10 +C16H18ClNO2S,train,9 +C16H18ClNO3,train,25 +C16H18ClNO3S,train,23 +C16H18ClNO5S,train,21 +C16H18ClNOS,train,13 +C16H18F2N2O2,train,8 +C16H18F2N4O,train,88 +C16H18F2N4O2,train,99 +C16H18F2N4O3,train,41 +C16H18F2N6O,train,30 +C16H18F3N3,train,8 +C16H18F3N3O,train,46 +C16H18F3N3O2,train,17 +C16H18F3N3O4,train,18 +C16H18F3N3O4S,train,19 +C16H18F3N5O,train,21 +C16H18F3NO3,train,55 +C16H18FN3O,train,12 +C16H18FN3O2,train,88 +C16H18FN3O2S,train,32 +C16H18FN3O5S,train,5 +C16H18FN5O3,train,8 +C16H18FN7,train,28 +C16H18FNO2S,train,33 +C16H18FNO3S,train,23 +C16H18FNOS2,train,8 +C16H18FNS2,train,8 +C16H18N2,train,30 +C16H18N2O,train,23 +C16H18N2O2,train,78 +C16H18N2O2S,train,323 +C16H18N2O2S2,train,16 +C16H18N2O2S4,train,13 +C16H18N2O3,train,32 +C16H18N2O3S,train,161 +C16H18N2O4S,train,179 +C16H18N2O5S,train,39 +C16H18N2O6,train,16 +C16H18N2O7S2,train,23 +C16H18N2OS,train,27 +C16H18N2OS2,train,59 +C16H18N4O,train,80 +C16H18N4O2S,train,161 +C16H18N4O2S2,train,5 +C16H18N4O3,train,262 +C16H18N4O3S,train,50 +C16H18N4O4,train,52 +C16H18N4OS2,train,8 +C16H18N6,train,38 +C16H18N6O2,train,118 +C16H18N6O3,train,5 +C16H18N8,train,10 +C16H18O10,train,29 +C16H18O11,train,10 +C16H18O2S,train,5 +C16H18O3,train,9 +C16H18O5,train,71 +C16H18O6,train,20 +C16H18O8,train,25 +C16H18O9,train,92 +C16H19BrN2,train,21 +C16H19BrN2O,train,26 +C16H19BrN2O2S2,train,8 +C16H19BrN4,train,23 +C16H19BrN4O,train,1 +C16H19BrN6O2S2,train,10 +C16H19Cl2N3O,train,8 +C16H19Cl2N3O2,train,13 +C16H19Cl2N3O4S,train,8 +C16H19Cl2N5,train,15 +C16H19Cl2NO3,train,5 +C16H19ClF2N2O2,train,18 +C16H19ClF2N4O2,train,25 +C16H19ClFNOS,train,8 +C16H19ClN2O,train,26 +C16H19ClN2O2,train,53 +C16H19ClN2O2S,train,58 +C16H19ClN2O2S2,train,17 +C16H19ClN2O3S,train,5 +C16H19ClN2O4,train,48 +C16H19ClN4,train,30 +C16H19ClN4O,train,112 +C16H19ClN4O2,train,80 +C16H19ClN4OS,train,25 +C16H19ClN6,train,20 +C16H19ClN6O,train,41 +C16H19F2N3O,train,26 +C16H19F2N3O2,train,17 +C16H19F2N3O2S2,train,8 +C16H19F2N3OS,train,15 +C16H19F3N2O,train,8 +C16H19F3N2O2,train,28 +C16H19F3N2O3,train,55 +C16H19F3N2O4S,train,23 +C16H19F3N4O,train,29 +C16H19F3N4O2,train,33 +C16H19F3N4O3,train,16 +C16H19FN2O3,train,20 +C16H19FN2O4,train,8 +C16H19FN4O,train,75 +C16H19FN4O3,train,5 +C16H19FN4OS,train,34 +C16H19FN4S,train,8 +C16H19FN6,train,5 +C16H19FN6O,train,21 +C16H19FN6O2,train,12 +C16H19IN4O2,train,8 +C16H19N3O,train,118 +C16H19N3O2,train,128 +C16H19N3O2S,train,399 +C16H19N3O3,train,462 +C16H19N3O3S,train,288 +C16H19N3O3S2,train,16 +C16H19N3O4,train,195 +C16H19N3O4S,train,217 +C16H19N3O4S2,train,28 +C16H19N3O5,train,80 +C16H19N3O5S,train,78 +C16H19N3OS,train,146 +C16H19N5,train,32 +C16H19N5O,train,77 +C16H19N5O2,train,259 +C16H19N5O2S,train,98 +C16H19N5O3,train,79 +C16H19N5O3S2,train,8 +C16H19N5O4,train,36 +C16H19N5O4S,train,7 +C16H19N5O6,train,13 +C16H19N5OS,train,76 +C16H19N5S,train,70 +C16H19N5S2,train,8 +C16H19N7,train,102 +C16H19N7O2,train,19 +C16H19N7O3,train,5 +C16H19NO2S,train,8 +C16H19NO3,train,28 +C16H19NO3S,train,117 +C16H19NO3S2,train,54 +C16H19NO4,train,72 +C16H19NO4S,train,8 +C16H19NO5,train,81 +C16H19NO5S,train,41 +C16H19NOS2,train,14 +C16H20BrN3O,train,8 +C16H20BrN3O2,train,5 +C16H20BrN5O,train,10 +C16H20BrNO2,train,25 +C16H20BrNOS,train,8 +C16H20Cl2N2O2,train,21 +C16H20ClF3N2O3S,train,21 +C16H20ClFN2O2,train,29 +C16H20ClFN2O3,train,5 +C16H20ClN3,train,16 +C16H20ClN3O,train,41 +C16H20ClN3O2,train,90 +C16H20ClN3O3,train,31 +C16H20ClN3O3S2,train,18 +C16H20ClN3OS,train,8 +C16H20ClN5,train,24 +C16H20ClN5O,train,32 +C16H20ClNO3,train,32 +C16H20ClNO5,train,13 +C16H20ClNOS,train,13 +C16H20F2N2O2,train,31 +C16H20F2N2O3,train,9 +C16H20F2N2O3S,train,23 +C16H20F3N3,train,16 +C16H20F3N3O2,train,42 +C16H20F3N3O3,train,66 +C16H20F3N3O3S,train,10 +C16H20F3N3OS,train,37 +C16H20F3N5,train,15 +C16H20F3N5O,train,8 +C16H20F3N5O3S,train,16 +C16H20F3N5O4S,train,18 +C16H20FN3O,train,16 +C16H20FN3O2,train,96 +C16H20FN3O2S,train,24 +C16H20FN3O3S,train,10 +C16H20FN3O4,train,29 +C16H20FN5,train,17 +C16H20FN5O,train,23 +C16H20FN5O2,train,16 +C16H20FN5O2S,train,8 +C16H20FN5O3S,train,13 +C16H20FNO3,train,8 +C16H20FNO4,train,26 +C16H20N2,train,43 +C16H20N2O,train,16 +C16H20N2O2,train,31 +C16H20N2O2S,train,214 +C16H20N2O2S2,train,13 +C16H20N2O3,train,63 +C16H20N2O3S,train,239 +C16H20N2O3S2,train,9 +C16H20N2O4,train,154 +C16H20N2O4S,train,99 +C16H20N2O5,train,122 +C16H20N2O5S,train,31 +C16H20N2O6S,train,15 +C16H20N2OS2,train,21 +C16H20N4,train,23 +C16H20N4O,train,131 +C16H20N4O2S,train,195 +C16H20N4O2S2,train,13 +C16H20N4O3,train,265 +C16H20N4O3S,train,298 +C16H20N4O3S2,train,13 +C16H20N4O4,train,73 +C16H20N4OS2,train,13 +C16H20N4S,train,60 +C16H20N4S2,train,16 +C16H20N6,train,16 +C16H20N6O2,train,76 +C16H20N6O3,train,49 +C16H20N6O4S,train,21 +C16H20N6O5,train,20 +C16H20N6S,train,7 +C16H20N8,train,34 +C16H20N8OS,train,13 +C16H20NO+,train,5 +C16H20O5,train,41 +C16H20O6,train,64 +C16H20O8,train,5 +C16H20O9,train,31 +C16H21BrN2,train,5 +C16H21BrN2O,train,5 +C16H21BrN2O2,train,8 +C16H21BrN4O,train,8 +C16H21BrN4O2S,train,15 +C16H21Cl2N3O2,train,33 +C16H21Cl2NO,train,13 +C16H21Cl2NO2,train,10 +C16H21ClFN5OS,train,5 +C16H21ClN2O2,train,5 +C16H21ClN2O2S,train,5 +C16H21ClN2O3,train,15 +C16H21ClN2O4,train,15 +C16H21ClN2O5S,train,16 +C16H21ClN2OS,train,18 +C16H21ClN4O,train,35 +C16H21ClN4O2,train,21 +C16H21ClN4OS,train,5 +C16H21F2N3O2,train,34 +C16H21F2N5O,train,8 +C16H21F2N5O3S2,train,13 +C16H21F2NO3,train,5 +C16H21F3N2O,train,13 +C16H21F3N2O3,train,23 +C16H21F3N4O,train,34 +C16H21F3N4O2,train,26 +C16H21F3N4O3S,train,5 +C16H21F3N6,train,8 +C16H21F4NO3,train,8 +C16H21FN2O2,train,13 +C16H21FN2O2S,train,29 +C16H21FN2O3,train,36 +C16H21FN2O3S,train,26 +C16H21FN4O,train,8 +C16H21FN4S,train,6 +C16H21FN6,train,5 +C16H21FN6O,train,26 +C16H21IN2O3S,train,10 +C16H21N3,train,16 +C16H21N3O,train,48 +C16H21N3O2,train,54 +C16H21N3O2S2,train,8 +C16H21N3O3,train,303 +C16H21N3O3S,train,255 +C16H21N3O4S,train,83 +C16H21N3O4S2,train,5 +C16H21N3O5,train,25 +C16H21N3O5S,train,28 +C16H21N3O5S2,train,14 +C16H21N3O6,train,13 +C16H21N3OS,train,109 +C16H21N3OS2,train,18 +C16H21N5,train,13 +C16H21N5O,train,133 +C16H21N5O2,train,348 +C16H21N5O3,train,108 +C16H21N5O3S,train,28 +C16H21N5O4,train,29 +C16H21N5O4S2,train,17 +C16H21N5O5,train,13 +C16H21N5OS,train,61 +C16H21N5S,train,16 +C16H21N7O,train,13 +C16H21N7O2,train,21 +C16H21N7O3S,train,16 +C16H21N7O4,train,13 +C16H21N9,train,24 +C16H21N9O2S,train,5 +C16H21NO,train,16 +C16H21NO2S2,train,5 +C16H21NO3,train,142 +C16H21NO3S,train,33 +C16H21NO3S2,train,13 +C16H21NO4,train,160 +C16H21NO4S,train,81 +C16H21NO5,train,82 +C16H21NO6,train,10 +C16H21NO6S,train,49 +C16H21NO7,train,5 +C16H22BrNO2S,train,5 +C16H22ClFN2O,train,8 +C16H22ClN3,train,5 +C16H22ClN3O2,train,39 +C16H22ClN3O3,train,23 +C16H22ClN3O4,train,13 +C16H22ClN3OS,train,13 +C16H22ClN5O,train,36 +C16H22ClN5O2,train,23 +C16H22ClN7,train,8 +C16H22ClNO3,train,16 +C16H22ClNO6S,train,10 +C16H22F2N2O2,train,8 +C16H22F2N4O2,train,44 +C16H22F3N3O,train,8 +C16H22F3N3O3,train,26 +C16H22F3N7O,train,17 +C16H22FN3O,train,8 +C16H22FN3O2,train,46 +C16H22FN3O3,train,39 +C16H22FN3O3S,train,13 +C16H22FN3O4,train,13 +C16H22FN3S,train,21 +C16H22FN5O2S,train,11 +C16H22FN7,train,7 +C16H22N2O,train,21 +C16H22N2O3,train,215 +C16H22N2O3S,train,173 +C16H22N2O4,train,146 +C16H22N2O5,train,78 +C16H22N2O5S,train,21 +C16H22N4O,train,48 +C16H22N4O2,train,331 +C16H22N4O2S,train,172 +C16H22N4O3,train,141 +C16H22N4O3S,train,78 +C16H22N4O3S2,train,21 +C16H22N4O4,train,24 +C16H22N4O4S,train,18 +C16H22N4O5S,train,13 +C16H22N4OS,train,69 +C16H22N4OS2,train,18 +C16H22N6O2,train,127 +C16H22N6OS,train,21 +C16H22O10,train,48 +C16H22O11,train,51 +C16H22O4,train,19 +C16H22O5,train,31 +C16H22O6,train,5 +C16H22O8,train,60 +C16H23BrN2O,train,24 +C16H23ClFNO2,train,13 +C16H23ClN2O3,train,40 +C16H23ClN2O4S,train,13 +C16H23ClN4O,train,8 +C16H23ClN4O2,train,18 +C16H23ClN6O,train,5 +C16H23F2N3O,train,14 +C16H23F2N3O2,train,5 +C16H23F3N4O,train,16 +C16H23FN2O,train,13 +C16H23FN2O2,train,8 +C16H23FN4O,train,8 +C16H23FN4O2,train,8 +C16H23FN4O3,train,18 +C16H23FN4OS,train,6 +C16H23N3O,train,32 +C16H23N3O2,train,108 +C16H23N3O2S,train,189 +C16H23N3O3,train,197 +C16H23N3O3S,train,147 +C16H23N3O3S2,train,8 +C16H23N3O4,train,94 +C16H23N3O4S,train,43 +C16H23N3O4S2,train,5 +C16H23N3O5,train,8 +C16H23N3O5S,train,24 +C16H23N3OS,train,97 +C16H23N3OS2,train,5 +C16H23N3S2,train,8 +C16H23N5O,train,202 +C16H23N5O2,train,120 +C16H23N5O2S,train,54 +C16H23N5O3,train,96 +C16H23N5O4,train,20 +C16H23N5OS,train,26 +C16H23N5S2,train,8 +C16H23N7,train,32 +C16H23N7O,train,34 +C16H23N7O2,train,26 +C16H23NO2,train,13 +C16H23NO3,train,63 +C16H23NO4,train,87 +C16H23NO4S,train,46 +C16H23NO5,train,46 +C16H23NO5S,train,36 +C16H23NO5S2,train,10 +C16H23NO6,train,21 +C16H23NO6S,train,32 +C16H24BrNO,train,8 +C16H24BrNO2,train,8 +C16H24ClN3O,train,16 +C16H24ClN3O2,train,30 +C16H24ClNO3,train,8 +C16H24F2N4O,train,20 +C16H24F3N3O,train,8 +C16H24F3N5O,train,20 +C16H24FNO5,train,13 +C16H24INO2,train,8 +C16H24N2,train,12 +C16H24N2O,train,21 +C16H24N2O2S2,train,29 +C16H24N2O3,train,63 +C16H24N2O4,train,133 +C16H24N2O4S2,train,5 +C16H24N2O5S,train,21 +C16H24N2O5S2,train,12 +C16H24N2O6,train,10 +C16H24N2O7,train,18 +C16H24N2OS2,train,8 +C16H24N4O2,train,177 +C16H24N4O3S,train,37 +C16H24N4O4,train,62 +C16H24N4O4S,train,25 +C16H24N4OS,train,44 +C16H24N4S,train,8 +C16H24N6O2,train,8 +C16H24N6O3,train,10 +C16H24N6OS,train,43 +C16H24N6S,train,33 +C16H24N8,train,8 +C16H24N8O,train,22 +C16H24NO5+,train,24 +C16H24O10,train,28 +C16H24O11,train,8 +C16H24O4,train,8 +C16H24O5,train,32 +C16H24O7,train,35 +C16H24O8,train,15 +C16H24O9,train,41 +C16H25ClN2O3,train,8 +C16H25F2N3O2,train,26 +C16H25F3N4O,train,8 +C16H25FN2O2S,train,13 +C16H25FN4O2,train,8 +C16H25N3O,train,31 +C16H25N3O2,train,93 +C16H25N3O2S,train,8 +C16H25N3O4,train,53 +C16H25N3O4S,train,28 +C16H25N3O4S2,train,20 +C16H25N3O5S,train,13 +C16H25N3OS,train,8 +C16H25N3OS2,train,8 +C16H25N5,train,5 +C16H25N5O,train,37 +C16H25N5O2,train,104 +C16H25N5O3,train,8 +C16H25N5O4,train,11 +C16H25N5O4S,train,19 +C16H25N5OS,train,23 +C16H25N7O,train,18 +C16H25NO,train,5 +C16H25NO2,train,49 +C16H25NO3,train,21 +C16H25NO4,train,16 +C16H25NO5S,train,9 +C16H26F2N4O,train,16 +C16H26N2O2,train,16 +C16H26N2O2S,train,8 +C16H26N2O2S2,train,8 +C16H26N2O3,train,32 +C16H26N2O3S,train,44 +C16H26N2O3S2,train,28 +C16H26N2O4,train,8 +C16H26N2O4S,train,8 +C16H26N2O5S,train,45 +C16H26N4O,train,29 +C16H26N4O2S,train,63 +C16H26N4O3,train,58 +C16H26N6O,train,8 +C16H26N6O2,train,13 +C16H26NO4S+,train,16 +C16H26O4,train,27 +C16H26O5,train,23 +C16H26O7,train,18 +C16H26O8,train,13 +C16H26O9,train,10 +C16H27F2N3O,train,8 +C16H27F3N4O2,train,13 +C16H27N2O+,train,8 +C16H27N3O,train,8 +C16H27N3O2,train,18 +C16H27N3O3,train,15 +C16H27N3O3S2,train,10 +C16H27N3O4,train,21 +C16H27N3OS2,train,8 +C16H27N5O,train,84 +C16H27N5O2,train,18 +C16H27N5O3S,train,5 +C16H27N5O4S,train,9 +C16H27N7,train,5 +C16H27NO10,train,9 +C16H27NO2,train,8 +C16H27NO3,train,12 +C16H27NO3S,train,24 +C16H27NO6,train,15 +C16H28N2O2S,train,47 +C16H28N2O3,train,10 +C16H28N2O4,train,43 +C16H28N2O4S,train,34 +C16H28N2O5,train,39 +C16H28N4,train,8 +C16H28N4O3,train,29 +C16H28N4O3S,train,15 +C16H28N4O4S,train,22 +C16H28N4O6,train,5 +C16H28N4OS,train,16 +C16H28N8O,train,24 +C16H28O12,train,18 +C16H28O6,train,20 +C16H28O7,train,62 +C16H28O9,train,8 +C16H29N3O4,train,29 +C16H29N5O,train,5 +C16H29N5O3S,train,31 +C16H30N2O3,train,38 +C16H30N4O2S2,train,7 +C16H30N4O4S,train,23 +C16H30O4,train,4 +C16H30O5,train,5 +C16H31N3O2,train,23 +C16H31NO2,train,21 +C16H32O4,train,5 +C16H32O5,train,19 +C16H8Br2F6N6O,train,10 +C16H8ClF2NO3,train,10 +C16H8ClFN4,train,5 +C16H8F5NO4S,train,15 +C16H8N2O3,train,5 +C16H9BrF6N6O,train,13 +C16H9BrN2O2,train,6 +C16H9BrN2O3,train,5 +C16H9Cl2NO3,train,18 +C16H9ClFN3O2,train,8 +C16H9ClN2O,train,7 +C16H9ClN2O3,train,8 +C16H9ClN6O,train,16 +C16H9ClN6S2,train,5 +C16H9ClO4,train,6 +C16H9F3N4O,train,11 +C16H9F4N5O,train,13 +C16H9N3O3S,train,8 +C16H9N5OS,train,5 +C16H9NO7,train,5 +C17H10BrFN4O,train,9 +C17H10BrN5O3,train,5 +C17H10ClFN6,train,9 +C17H10F2N4O,train,8 +C17H10F3N3,train,5 +C17H10F3N3O2,train,6 +C17H10F3N3O2S,train,16 +C17H10F3N5O3S,train,5 +C17H10F5NO4S,train,39 +C17H10F6N4O2,train,17 +C17H10F9NO2,train,13 +C17H10FN3O3,train,16 +C17H10FN5S,train,5 +C17H10N2O2S,train,8 +C17H10N4O2S,train,20 +C17H10N4OS,train,5 +C17H10O9,train,13 +C17H11Br2NO2,train,5 +C17H11BrCl2N2O2,train,12 +C17H11BrClNO3S2,train,5 +C17H11BrFN3O2,train,25 +C17H11BrFN3O4,train,8 +C17H11BrFN5O,train,5 +C17H11BrFN5O2,train,8 +C17H11BrN2O2S,train,5 +C17H11BrN2O3,train,10 +C17H11BrO2,train,6 +C17H11BrO4,train,5 +C17H11Cl2FN4O,train,18 +C17H11Cl2N3O,train,32 +C17H11ClF2N2O,train,6 +C17H11ClF2N4O2S,train,5 +C17H11ClF3N3,train,5 +C17H11ClF3N5O3,train,20 +C17H11ClN2O3S,train,8 +C17H11ClN2OS,train,21 +C17H11ClN4O,train,22 +C17H11ClN4OS,train,28 +C17H11F2N3O,train,34 +C17H11F2N5O,train,13 +C17H11F3N2O4S,train,8 +C17H11F3N4OS,train,5 +C17H11F3O3,train,11 +C17H11F6N3,train,16 +C17H11F6N5O2,train,16 +C17H11N3O3,train,48 +C17H11N3O4,train,5 +C17H11N3O6S,train,5 +C17H11N5,train,22 +C17H11N5O2,train,5 +C17H11N5OS,train,5 +C17H11N5S,train,15 +C17H11N5S2,train,5 +C17H11N7OS2,train,10 +C17H11NO3S,train,5 +C17H12Br2O3,train,16 +C17H12BrClN2O3,train,5 +C17H12BrF3N2O2,train,10 +C17H12BrFN2O3S,train,10 +C17H12BrNO,train,5 +C17H12Cl2F2N4OS,train,10 +C17H12Cl2N2O2,train,33 +C17H12Cl2N2O3,train,10 +C17H12Cl2N4O,train,13 +C17H12Cl2N4OS,train,29 +C17H12Cl2N6O4,train,9 +C17H12Cl3N3O,train,5 +C17H12Cl3N5O2,train,37 +C17H12ClFN6O2S,train,13 +C17H12ClN3O2,train,16 +C17H12ClN3O3,train,19 +C17H12ClN5O,train,13 +C17H12ClN5O2,train,10 +C17H12ClN5OS2,train,18 +C17H12ClN5S,train,5 +C17H12ClNO2,train,21 +C17H12ClNO3,train,19 +C17H12ClNO4,train,23 +C17H12ClNO4S,train,16 +C17H12F2N2O2,train,13 +C17H12F2N2O3,train,10 +C17H12F2N4O2,train,18 +C17H12F2N4O3,train,10 +C17H12F3N3,train,13 +C17H12F3N3O2,train,16 +C17H12F3N7,train,13 +C17H12F3NO4S,train,18 +C17H12F9NO3S,train,18 +C17H12FN3O,train,4 +C17H12FN3O5,train,10 +C17H12FN5,train,5 +C17H12FN5O,train,9 +C17H12FN5S,train,8 +C17H12FNO3S2,train,13 +C17H12INO,train,23 +C17H12N2O,train,8 +C17H12N2O2,train,10 +C17H12N2O2S,train,34 +C17H12N2O3S,train,47 +C17H12N2O4,train,5 +C17H12N2O5,train,13 +C17H12N2O6S2,train,4 +C17H12N2OS2,train,11 +C17H12N4,train,6 +C17H12N4O,train,19 +C17H12N4O2,train,8 +C17H12N4O2S,train,8 +C17H12N4O3,train,8 +C17H12N4OS,train,43 +C17H12O4S,train,10 +C17H12O5S,train,10 +C17H12O6,train,24 +C17H13BrN2O4S,train,5 +C17H13BrN4O,train,23 +C17H13BrN4O2S,train,5 +C17H13BrN4O4,train,10 +C17H13BrN6O,train,5 +C17H13Cl2FN4O,train,8 +C17H13Cl2N3O,train,13 +C17H13Cl2NO4,train,10 +C17H13ClF2N4O,train,33 +C17H13ClFN3O,train,8 +C17H13ClFN3O2,train,37 +C17H13ClFNO3,train,5 +C17H13ClFNO3S,train,10 +C17H13ClFNO4,train,5 +C17H13ClN2O2,train,72 +C17H13ClN2O2S,train,30 +C17H13ClN2O3,train,10 +C17H13ClN2O3S,train,5 +C17H13ClN2O4,train,13 +C17H13ClN2OS,train,48 +C17H13ClN4,train,30 +C17H13ClN4O,train,8 +C17H13ClN4O2,train,5 +C17H13ClN4S,train,24 +C17H13ClN6,train,8 +C17H13ClNO5P,train,12 +C17H13ClO3,train,5 +C17H13ClO4,train,14 +C17H13F2N3O,train,43 +C17H13F2N3O2,train,25 +C17H13F2N3O3,train,18 +C17H13F2N3O3S,train,10 +C17H13F2NO3,train,18 +C17H13F3N2O,train,6 +C17H13F3N2O2,train,39 +C17H13F3N2O2S2,train,26 +C17H13F3N2O5S2,train,16 +C17H13F3N4O,train,18 +C17H13F3N4O2,train,39 +C17H13F3N4O3,train,13 +C17H13F3N4OS,train,32 +C17H13F3O4,train,13 +C17H13F6N3O,train,8 +C17H13FN4O2,train,11 +C17H13FN4O3S,train,10 +C17H13FN4S,train,8 +C17H13FN6,train,13 +C17H13N3O,train,8 +C17H13N3O2,train,44 +C17H13N3O2S,train,32 +C17H13N3O3S,train,27 +C17H13N3O4,train,15 +C17H13N3O5S2,train,18 +C17H13N3OS,train,13 +C17H13N3OS2,train,5 +C17H13N5,train,18 +C17H13N5O2,train,59 +C17H13N5O2S2,train,10 +C17H13N5O4S2,train,5 +C17H13N5OS,train,26 +C17H13N5OS3,train,13 +C17H13N5S,train,16 +C17H13N7,train,9 +C17H13NO2,train,18 +C17H13NO3,train,12 +C17H13NO4,train,21 +C17H13NO4S,train,44 +C17H13NO5,train,5 +C17H14BrF2N3O3S,train,13 +C17H14BrF2N5O3S,train,31 +C17H14BrFN2O3S,train,8 +C17H14BrFN4O3,train,5 +C17H14BrN3,train,6 +C17H14BrN3O2S,train,49 +C17H14BrN3OS,train,5 +C17H14BrN3OS2,train,5 +C17H14BrN3S,train,10 +C17H14BrNO,train,10 +C17H14BrNO2,train,5 +C17H14Cl2F2N2O3,train,29 +C17H14Cl2F2N4OS,train,16 +C17H14Cl2FN3OS,train,3 +C17H14Cl2N2O,train,5 +C17H14Cl2N2O2,train,18 +C17H14Cl2N4O2,train,13 +C17H14Cl2O7,train,5 +C17H14Cl2O8,train,11 +C17H14ClF2IN2O2,train,13 +C17H14ClF2N3O,train,16 +C17H14ClF2N3O3S,train,15 +C17H14ClF3N4O2S,train,5 +C17H14ClFN2O2S2,train,13 +C17H14ClFN2O3,train,5 +C17H14ClFN4O2,train,26 +C17H14ClN3O2,train,90 +C17H14ClN3O2S,train,10 +C17H14ClN3O3,train,42 +C17H14ClN3OS,train,78 +C17H14ClN3S,train,8 +C17H14ClN5,train,23 +C17H14ClN5O,train,16 +C17H14ClN5O2,train,23 +C17H14ClN5O3,train,10 +C17H14ClNO2S,train,10 +C17H14ClNO3,train,26 +C17H14ClNO4,train,10 +C17H14F2N2,train,8 +C17H14F2N2O2,train,18 +C17H14F2N2O3,train,16 +C17H14F2N2OS,train,21 +C17H14F2N4O,train,51 +C17H14F3N3,train,10 +C17H14F3N3O,train,16 +C17H14F3N3O2,train,88 +C17H14F3N3O3,train,8 +C17H14F3N3O3S,train,28 +C17H14F3N5O,train,10 +C17H14F3N5O2,train,36 +C17H14F3N5O3S,train,13 +C17H14F3NO3S2,train,13 +C17H14FN3O2,train,56 +C17H14FN3O3,train,62 +C17H14FN5O,train,24 +C17H14FNO2S,train,17 +C17H14INO4,train,10 +C17H14N2,train,8 +C17H14N2O,train,13 +C17H14N2O2,train,8 +C17H14N2O3,train,57 +C17H14N2O3S,train,143 +C17H14N2O4,train,51 +C17H14N2O5S,train,5 +C17H14N2O6S,train,21 +C17H14N4,train,29 +C17H14N4O2,train,174 +C17H14N4O2S,train,45 +C17H14N4O4,train,10 +C17H14N4OS,train,113 +C17H14N4OS2,train,8 +C17H14N4S2,train,26 +C17H14N6,train,37 +C17H14N6O,train,47 +C17H14N6O2,train,50 +C17H14N6O4,train,24 +C17H14N6S,train,16 +C17H14N8S,train,13 +C17H14O2,train,13 +C17H14O3,train,15 +C17H14O3S,train,5 +C17H14O4,train,43 +C17H14O6,train,145 +C17H14O7,train,99 +C17H14O8,train,39 +C17H15BrClFN4O3,train,47 +C17H15BrClN5O,train,8 +C17H15BrF2N4O3,train,33 +C17H15BrF3N3O,train,5 +C17H15BrN2O,train,15 +C17H15BrN2O3S,train,23 +C17H15BrN4O,train,13 +C17H15BrN4O2,train,47 +C17H15BrN6O3,train,5 +C17H15Cl2FN2O3S,train,8 +C17H15Cl2N3OS,train,5 +C17H15Cl2N5O,train,5 +C17H15ClF3N5O2S,train,10 +C17H15ClF3N5OS,train,8 +C17H15ClFN3O2,train,15 +C17H15ClFN3O3,train,5 +C17H15ClFN5O2,train,13 +C17H15ClFNO2,train,5 +C17H15ClN2O2,train,16 +C17H15ClN2O2S,train,80 +C17H15ClN2O3,train,64 +C17H15ClN2O3S,train,8 +C17H15ClN2O4,train,26 +C17H15ClN2O4S,train,5 +C17H15ClN2OS,train,13 +C17H15ClN2S,train,13 +C17H15ClN4O,train,127 +C17H15ClN4O2,train,40 +C17H15ClN6O,train,8 +C17H15ClN6O2,train,8 +C17H15ClO2,train,4 +C17H15ClO3,train,8 +C17H15ClO4,train,33 +C17H15ClO6,train,8 +C17H15ClO8,train,10 +C17H15F2IN4O4,train,14 +C17H15F2N3O,train,23 +C17H15F2N3O2,train,45 +C17H15F2N3O2S,train,10 +C17H15F2N3O3,train,18 +C17H15F2N5O,train,5 +C17H15F2NO2,train,13 +C17H15F2NO3S2,train,5 +C17H15F3N2O,train,5 +C17H15F3N2O2,train,15 +C17H15F3N2O3S,train,24 +C17H15F3N2O4S2,train,5 +C17H15F3N2O5S2,train,11 +C17H15F3N4,train,8 +C17H15F3N4O,train,55 +C17H15F3N4O3S2,train,26 +C17H15F3N4OS,train,5 +C17H15F6N5O,train,5 +C17H15FN2O,train,8 +C17H15FN2O2,train,15 +C17H15FN2O2S2,train,10 +C17H15FN2O3,train,62 +C17H15FN2O3S,train,17 +C17H15FN2O3S2,train,13 +C17H15FN2O4S,train,8 +C17H15FN2OS2,train,8 +C17H15FN2S2,train,5 +C17H15FN4O,train,47 +C17H15FN4O3,train,33 +C17H15FN6O3,train,22 +C17H15FN6S,train,5 +C17H15IN2OS,train,13 +C17H15N3O2,train,42 +C17H15N3O2S,train,195 +C17H15N3O3S,train,64 +C17H15N3O6,train,16 +C17H15N3OS,train,133 +C17H15N3OS2,train,73 +C17H15N3S,train,16 +C17H15N3S2,train,8 +C17H15N5,train,15 +C17H15N5O,train,69 +C17H15N5O2,train,57 +C17H15N5O3,train,23 +C17H15N5O3S,train,5 +C17H15N5OS,train,37 +C17H15N5S,train,50 +C17H15N7,train,11 +C17H15N7O2,train,12 +C17H15N9,train,27 +C17H15NO,train,5 +C17H15NO2,train,21 +C17H15NO2S2,train,5 +C17H15NO3,train,10 +C17H15NO4S,train,15 +C17H15NO5S,train,10 +C17H15NO6,train,21 +C17H15NOS2,train,31 +C17H15O3+,train,8 +C17H16BrClN2O2,train,5 +C17H16BrF3N4O,train,20 +C17H16BrF4NO2,train,5 +C17H16BrFN6O4,train,10 +C17H16BrN3,train,12 +C17H16BrN3O2,train,36 +C17H16BrN3O3,train,5 +C17H16BrN5O3,train,18 +C17H16BrNO,train,5 +C17H16BrNO3,train,23 +C17H16Cl2N2O2,train,5 +C17H16ClF2NO2,train,5 +C17H16ClFN2,train,8 +C17H16ClFN2O2,train,6 +C17H16ClFN2O3S2,train,5 +C17H16ClFN2O4S,train,13 +C17H16ClFN2OS,train,9 +C17H16ClFN6O,train,5 +C17H16ClN3O,train,68 +C17H16ClN3O2,train,67 +C17H16ClN3O2S,train,13 +C17H16ClN3O3,train,9 +C17H16ClN3O3S,train,5 +C17H16ClN3O4S,train,8 +C17H16ClN3OS,train,29 +C17H16ClN3S,train,5 +C17H16ClN5O,train,72 +C17H16ClN5O2,train,24 +C17H16ClN5S,train,8 +C17H16ClN7,train,8 +C17H16ClNO,train,45 +C17H16ClNO2,train,18 +C17H16ClNO3,train,25 +C17H16ClNO3S,train,23 +C17H16ClNO4,train,23 +C17H16ClNO4S2,train,5 +C17H16ClNO5S,train,5 +C17H16ClNOS,train,8 +C17H16F2N2O2,train,21 +C17H16F2N2O3,train,23 +C17H16F2N2O4S3,train,8 +C17H16F2N4O2,train,92 +C17H16F2N4O2S2,train,22 +C17H16F2N6O2,train,18 +C17H16F3N3O2,train,24 +C17H16F3N5O,train,32 +C17H16F3N5O2,train,19 +C17H16F3NO3S,train,5 +C17H16F4N4O,train,8 +C17H16F4N4O3S,train,29 +C17H16F6N2O,train,35 +C17H16FN3,train,6 +C17H16FN3O2,train,71 +C17H16FN3O3,train,34 +C17H16FN3O3S,train,10 +C17H16FN3O3S2,train,5 +C17H16FN3O4S2,train,5 +C17H16FN3OS,train,57 +C17H16FN3S,train,33 +C17H16FN5,train,13 +C17H16FN5O,train,81 +C17H16FN6O6P,train,26 +C17H16FNO3,train,36 +C17H16FNO4S,train,5 +C17H16N2O2,train,13 +C17H16N2O2S,train,220 +C17H16N2O2S2,train,31 +C17H16N2O3,train,48 +C17H16N2O3S2,train,15 +C17H16N2O4S,train,46 +C17H16N2O4S3,train,6 +C17H16N2O5,train,26 +C17H16N2O5S,train,8 +C17H16N2OS2,train,141 +C17H16N4O,train,40 +C17H16N4O2S2,train,5 +C17H16N4O3,train,182 +C17H16N4O3S,train,45 +C17H16N4O4,train,73 +C17H16N4O5S,train,28 +C17H16N4OS,train,207 +C17H16N4S,train,29 +C17H16N4S2,train,26 +C17H16N6,train,16 +C17H16N6O3S,train,11 +C17H16N6S,train,52 +C17H16N8,train,22 +C17H16N8O,train,5 +C17H16O2,train,11 +C17H16O3,train,24 +C17H16O4,train,66 +C17H16O8,train,25 +C17H17BrF3N7O2S,train,15 +C17H17BrN2O,train,28 +C17H17BrN2O2,train,25 +C17H17BrN2O3,train,5 +C17H17BrN4O,train,11 +C17H17BrN6,train,10 +C17H17BrN6O2,train,5 +C17H17BrO3,train,5 +C17H17Cl2FN4O4S,train,10 +C17H17Cl2N,train,13 +C17H17Cl2N3O3S,train,10 +C17H17Cl2N5O,train,5 +C17H17Cl2NO,train,16 +C17H17Cl2NO2,train,5 +C17H17ClF3N3O2,train,5 +C17H17ClFN3O,train,8 +C17H17ClFN3O2,train,15 +C17H17ClFN3O3,train,5 +C17H17ClFN3OS,train,5 +C17H17ClFNO,train,8 +C17H17ClFNO2S,train,1 +C17H17ClFNO3,train,5 +C17H17ClN2O2,train,80 +C17H17ClN2O2S,train,21 +C17H17ClN2O2S3,train,13 +C17H17ClN2O3,train,84 +C17H17ClN2O3S,train,10 +C17H17ClN2O3S2,train,8 +C17H17ClN2OS,train,13 +C17H17ClN4,train,24 +C17H17ClN4O4S,train,5 +C17H17ClN6,train,8 +C17H17ClN6O,train,13 +C17H17ClN6O3,train,8 +C17H17ClO6,train,21 +C17H17F2N3O3,train,18 +C17H17F2N3O4S,train,13 +C17H17F2N5O,train,8 +C17H17F2N5O2,train,8 +C17H17F2N5O3S,train,18 +C17H17F2NO2,train,8 +C17H17F3N10,train,9 +C17H17F3N2O2,train,65 +C17H17F3N2O2S,train,22 +C17H17F3N2O3,train,23 +C17H17F3N4O,train,13 +C17H17F3N4O3,train,30 +C17H17F3N4O4S,train,20 +C17H17F3N6,train,8 +C17H17F3N8,train,7 +C17H17F4N5O,train,5 +C17H17F5N4,train,25 +C17H17FN2O2,train,120 +C17H17FN2O3,train,26 +C17H17FN2O3S,train,53 +C17H17FN2O4,train,24 +C17H17FN2O4S,train,18 +C17H17FN2O5,train,5 +C17H17FN4O2,train,31 +C17H17FN4O2S,train,5 +C17H17FN4O3,train,5 +C17H17FN4O3S,train,8 +C17H17FN6,train,16 +C17H17FN6O,train,37 +C17H17FN6OS,train,21 +C17H17N3,train,13 +C17H17N3O,train,61 +C17H17N3O2,train,41 +C17H17N3O2S,train,341 +C17H17N3O3,train,263 +C17H17N3O3S,train,228 +C17H17N3O3S2,train,8 +C17H17N3O4,train,209 +C17H17N3O4S,train,12 +C17H17N3O5S,train,26 +C17H17N3O6S2,train,13 +C17H17N3OS,train,289 +C17H17N3OS2,train,87 +C17H17N3S2,train,16 +C17H17N5O2,train,312 +C17H17N5O3,train,165 +C17H17N5O3S,train,22 +C17H17N5O6S,train,18 +C17H17N5OS,train,77 +C17H17N5S,train,47 +C17H17N7O3,train,5 +C17H17N7O8S4,train,26 +C17H17N9,train,13 +C17H17NO2,train,34 +C17H17NO3,train,37 +C17H17NO3S,train,136 +C17H17NO3S2,train,25 +C17H17NO4S,train,132 +C17H17NO6,train,13 +C17H18BNO5,train,5 +C17H18BrF3N4OS,train,10 +C17H18BrN3,train,35 +C17H18BrN3O2,train,23 +C17H18BrN3O2S,train,5 +C17H18BrN3O3,train,5 +C17H18BrN3O4S,train,13 +C17H18BrN3OS,train,13 +C17H18BrN5O,train,31 +C17H18BrNO,train,26 +C17H18BrNO2,train,28 +C17H18BrNO4S,train,8 +C17H18Cl2N2O2S,train,10 +C17H18Cl2N2O4S,train,13 +C17H18Cl2N4O3,train,21 +C17H18Cl2N6,train,10 +C17H18Cl2O4,train,3 +C17H18ClF3N4O,train,26 +C17H18ClF3N6O,train,31 +C17H18ClFN2O2,train,8 +C17H18ClFN2O3,train,13 +C17H18ClFN2O3S,train,8 +C17H18ClFN4O,train,8 +C17H18ClFN4O2,train,28 +C17H18ClN3O,train,31 +C17H18ClN3O2S,train,21 +C17H18ClN3O3,train,119 +C17H18ClN3O4S,train,21 +C17H18ClN5,train,16 +C17H18ClN5O,train,57 +C17H18ClN5O2,train,5 +C17H18ClN7O,train,10 +C17H18ClNO,train,8 +C17H18ClNO2S,train,13 +C17H18ClNO3,train,15 +C17H18ClNOS,train,31 +C17H18F2N2O,train,8 +C17H18F2N2O2,train,24 +C17H18F2N2O2S,train,8 +C17H18F2N2O3,train,10 +C17H18F2N2O3S,train,21 +C17H18F2N4O,train,75 +C17H18F2N4O2,train,44 +C17H18F2N4O3,train,18 +C17H18F2N4O3S,train,21 +C17H18F3N3,train,8 +C17H18F3N3O,train,75 +C17H18F3N3O2,train,16 +C17H18F3N3O3,train,15 +C17H18F3N3O4S,train,10 +C17H18F3N5,train,8 +C17H18F3N5O3,train,13 +C17H18F3NO2S,train,15 +C17H18F4N4O2,train,20 +C17H18FN3O,train,8 +C17H18FN3O2,train,109 +C17H18FN3O2S,train,18 +C17H18FN3O2S2,train,10 +C17H18FN3O3,train,69 +C17H18FN3O3S,train,22 +C17H18FN3OS,train,8 +C17H18FN3S,train,5 +C17H18FN5,train,15 +C17H18FN5O,train,29 +C17H18FN5O2,train,26 +C17H18FN5S,train,14 +C17H18FNO3,train,36 +C17H18FNO3S,train,13 +C17H18FNOS,train,21 +C17H18N2,train,11 +C17H18N2O,train,9 +C17H18N2O2,train,113 +C17H18N2O2S3,train,42 +C17H18N2O3,train,85 +C17H18N2O3S2,train,21 +C17H18N2O4,train,148 +C17H18N2O4S,train,80 +C17H18N2O4S2,train,13 +C17H18N2O5S,train,21 +C17H18N2O6,train,8 +C17H18N2O6S3,train,8 +C17H18N2OS,train,13 +C17H18N2S2,train,5 +C17H18N4,train,5 +C17H18N4O,train,81 +C17H18N4O2,train,344 +C17H18N4O2S,train,123 +C17H18N4O2S2,train,16 +C17H18N4O3,train,186 +C17H18N4O3S,train,40 +C17H18N4O3S2,train,21 +C17H18N4O4,train,77 +C17H18N4O4S2,train,16 +C17H18N4O5S,train,5 +C17H18N4OS,train,223 +C17H18N6,train,106 +C17H18N6O,train,189 +C17H18N6O2,train,82 +C17H18N6O3,train,37 +C17H18N6O6S,train,16 +C17H18N6OS,train,13 +C17H18N6OS2,train,10 +C17H18N6S,train,63 +C17H18N8,train,24 +C17H18N8S2,train,13 +C17H18O2,train,7 +C17H18O3,train,5 +C17H18O4,train,24 +C17H18O4S,train,5 +C17H18O5,train,16 +C17H18O6,train,87 +C17H18O7,train,21 +C17H19BrFN5O,train,8 +C17H19BrN2O,train,8 +C17H19BrN2O2,train,13 +C17H19BrN2O3,train,18 +C17H19BrN2O3S,train,14 +C17H19BrN4O4S,train,10 +C17H19BrN8,train,5 +C17H19Cl2N3O3,train,13 +C17H19Cl2N3O4S,train,18 +C17H19Cl2N5O2S,train,8 +C17H19Cl2N5O4S,train,18 +C17H19Cl2N7O,train,18 +C17H19Cl2NO4S2,train,17 +C17H19ClFN3O2,train,16 +C17H19ClFN7O,train,5 +C17H19ClN2,train,8 +C17H19ClN2O,train,47 +C17H19ClN2O2,train,66 +C17H19ClN2O2S,train,6 +C17H19ClN2O3,train,46 +C17H19ClN2O5S,train,16 +C17H19ClN2O5S2,train,13 +C17H19ClN2OS,train,16 +C17H19ClN4O2,train,97 +C17H19ClN4O2S,train,5 +C17H19ClN4O3S2,train,5 +C17H19ClN4S,train,13 +C17H19ClN6,train,8 +C17H19F2N3O2,train,13 +C17H19F2N3O2S,train,28 +C17H19F2N3O3,train,37 +C17H19F2N5O,train,13 +C17H19F2N7O3S2,train,21 +C17H19F2NO,train,8 +C17H19F2NO4,train,1 +C17H19F3N2O,train,19 +C17H19F3N2O2,train,14 +C17H19F3N2O3,train,13 +C17H19F3N2O3S2,train,18 +C17H19F3N2O5S2,train,5 +C17H19F3N4,train,8 +C17H19F3N4O,train,40 +C17H19F3N4O2,train,21 +C17H19F3N4O3,train,65 +C17H19F3N6,train,8 +C17H19F3N6O,train,32 +C17H19F3N6O2,train,44 +C17H19FN2,train,5 +C17H19FN2O2,train,52 +C17H19FN2O3,train,61 +C17H19FN2O4S,train,42 +C17H19FN2OS,train,21 +C17H19FN2S,train,25 +C17H19FN4O,train,56 +C17H19FN4O2,train,36 +C17H19FN4O2S,train,15 +C17H19FN4O3,train,52 +C17H19FN4O4,train,31 +C17H19FN4O4S,train,13 +C17H19FN4O5S,train,10 +C17H19FN4OS,train,13 +C17H19FN6O,train,16 +C17H19IN4O3S,train,8 +C17H19N2O+,train,6 +C17H19N3,train,37 +C17H19N3O,train,102 +C17H19N3O2,train,121 +C17H19N3O3,train,498 +C17H19N3O3S,train,365 +C17H19N3O4,train,247 +C17H19N3O4S,train,18 +C17H19N3O5,train,51 +C17H19N3O6S2,train,5 +C17H19N3OS,train,103 +C17H19N3OS2,train,34 +C17H19N5,train,40 +C17H19N5O,train,374 +C17H19N5O2,train,418 +C17H19N5O2S,train,10 +C17H19N5O4,train,10 +C17H19N5O5,train,15 +C17H19N5OS,train,140 +C17H19N5OS2,train,8 +C17H19N5S,train,43 +C17H19N7,train,24 +C17H19N7O,train,60 +C17H19N7O3,train,19 +C17H19N7O5S3,train,13 +C17H19N9,train,8 +C17H19NO2S,train,59 +C17H19NO2S2,train,5 +C17H19NO3,train,51 +C17H19NO3S,train,72 +C17H19NO4S,train,49 +C17H19NO4S3,train,5 +C17H19NO5S,train,54 +C17H19NO6,train,31 +C17H19NO6S,train,10 +C17H19NO8S,train,31 +C17H20BNO5,train,10 +C17H20BrN3O2,train,8 +C17H20BrN3O3,train,16 +C17H20BrN3O3S2,train,18 +C17H20BrN5O2,train,18 +C17H20Cl2N6S,train,5 +C17H20ClF2NO3,train,8 +C17H20ClF4N7O,train,5 +C17H20ClFN2O,train,8 +C17H20ClFN4O2,train,8 +C17H20ClN3,train,7 +C17H20ClN3O2,train,111 +C17H20ClN3O2S,train,62 +C17H20ClN3O3,train,100 +C17H20ClN3O3S3,train,10 +C17H20ClN3OS,train,21 +C17H20ClN5O,train,65 +C17H20ClN5O2,train,5 +C17H20ClN5O3,train,5 +C17H20ClNO2,train,8 +C17H20ClNO3,train,16 +C17H20ClNO4,train,22 +C17H20ClNOS,train,5 +C17H20F2N2O,train,23 +C17H20F2N2O2,train,29 +C17H20F2N2O3,train,51 +C17H20F2N4O,train,39 +C17H20F2N4O2,train,24 +C17H20F2N4O3,train,17 +C17H20F2N4O3S,train,25 +C17H20F2N6S,train,5 +C17H20F3N3O3,train,12 +C17H20F3N3O3S,train,10 +C17H20F3N5O,train,28 +C17H20F3N5O3S,train,14 +C17H20F3N5OS,train,8 +C17H20F3N7O2,train,8 +C17H20F3NO3,train,16 +C17H20F3NO3S,train,8 +C17H20F3NO5,train,8 +C17H20F6N2O3,train,78 +C17H20FN3O,train,47 +C17H20FN3O2,train,80 +C17H20FN3O2S,train,8 +C17H20FN3O3,train,77 +C17H20FN3O4S,train,20 +C17H20FN3OS,train,18 +C17H20FN3S,train,8 +C17H20FN5O,train,26 +C17H20FN5O2,train,41 +C17H20FN5O3,train,15 +C17H20FN5OS,train,14 +C17H20FN5S,train,8 +C17H20FNO3,train,8 +C17H20FNO4,train,30 +C17H20FNO5S,train,18 +C17H20N2O,train,27 +C17H20N2O2,train,100 +C17H20N2O2S2,train,8 +C17H20N2O3,train,301 +C17H20N2O3S,train,246 +C17H20N2O3S3,train,21 +C17H20N2O4S,train,155 +C17H20N2O4S2,train,43 +C17H20N2O5,train,62 +C17H20N2O5S2,train,13 +C17H20N2O6,train,13 +C17H20N2O6S,train,23 +C17H20N2OS2,train,13 +C17H20N2S,train,13 +C17H20N4,train,8 +C17H20N4O,train,101 +C17H20N4O2,train,420 +C17H20N4O3S,train,16 +C17H20N4O4,train,118 +C17H20N4O6,train,10 +C17H20N4OS,train,142 +C17H20N4OS2,train,13 +C17H20N6,train,101 +C17H20N6O2,train,115 +C17H20N6O4,train,18 +C17H20N6O4S,train,29 +C17H20N8,train,65 +C17H20N8O2,train,8 +C17H20N8S,train,5 +C17H20O10,train,17 +C17H20O11,train,5 +C17H20O4,train,28 +C17H20O6,train,26 +C17H20O7,train,13 +C17H20O9,train,95 +C17H21BrN4O3S,train,5 +C17H21BrN4O4,train,10 +C17H21Cl2FN2O3,train,15 +C17H21Cl2N5O,train,12 +C17H21Cl2NO2,train,10 +C17H21ClFN3O2,train,8 +C17H21ClN2O,train,8 +C17H21ClN2O2,train,36 +C17H21ClN2O3,train,23 +C17H21ClN2O4,train,10 +C17H21ClN2O4S,train,10 +C17H21ClN2O5,train,13 +C17H21ClN4O,train,66 +C17H21ClN4O3,train,8 +C17H21ClN4O3S2,train,13 +C17H21ClN4O4,train,21 +C17H21ClN4OS,train,23 +C17H21ClN6,train,8 +C17H21ClN6O2,train,14 +C17H21ClO3,train,5 +C17H21F2N3O,train,29 +C17H21F2N3O2,train,54 +C17H21F2N3O3,train,36 +C17H21F2N5,train,17 +C17H21F3N2O,train,12 +C17H21F3N2O2S,train,8 +C17H21F3N4O3S,train,14 +C17H21F3N6O,train,24 +C17H21F3N6O2,train,8 +C17H21F3N6O2S,train,18 +C17H21F4N3O2,train,25 +C17H21F6N3O,train,29 +C17H21FN2O2,train,32 +C17H21FN2O4,train,13 +C17H21FN2OS,train,12 +C17H21FN4O,train,57 +C17H21FN4O2,train,23 +C17H21FN6,train,6 +C17H21FN6O,train,23 +C17H21N3O,train,86 +C17H21N3O2,train,298 +C17H21N3O3,train,422 +C17H21N3O3S,train,292 +C17H21N3O3S2,train,10 +C17H21N3O4,train,111 +C17H21N3O4S,train,21 +C17H21N3O4S2,train,19 +C17H21N3O5S3,train,10 +C17H21N3OS,train,115 +C17H21N4O9P,train,16 +C17H21N5O,train,321 +C17H21N5O2,train,306 +C17H21N5O2S,train,65 +C17H21N5O4,train,13 +C17H21N5OS,train,113 +C17H21N7,train,69 +C17H21N7O,train,75 +C17H21N7O2S,train,16 +C17H21N7O4,train,5 +C17H21N7OS,train,5 +C17H21NO,train,116 +C17H21NO2,train,34 +C17H21NO2S,train,67 +C17H21NO3,train,148 +C17H21NO3S2,train,18 +C17H21NO4,train,218 +C17H21NO4S,train,18 +C17H21NO7S2,train,5 +C17H21NOS,train,16 +C17H22BrN3O,train,5 +C17H22BrN3O2,train,10 +C17H22BrN3O3,train,10 +C17H22BrN5O2S,train,7 +C17H22BrNO,train,5 +C17H22Cl2N2O2,train,20 +C17H22ClN3O,train,24 +C17H22ClN3O2,train,44 +C17H22ClN3O2S,train,13 +C17H22ClN3O2S2,train,8 +C17H22ClN3OS,train,8 +C17H22ClN5O,train,29 +C17H22ClN5O2,train,12 +C17H22ClN5O2S,train,13 +C17H22ClNO3,train,15 +C17H22ClNO3S,train,11 +C17H22ClNO5,train,5 +C17H22F2N2O2,train,37 +C17H22F2N2O3,train,13 +C17H22F2N4O4,train,8 +C17H22F3N3O,train,16 +C17H22F3N3O3,train,37 +C17H22F3N5,train,8 +C17H22F3N5OS,train,8 +C17H22F3NO2,train,44 +C17H22F3NO3,train,8 +C17H22FN3O,train,8 +C17H22FN3O2,train,27 +C17H22FN3O3,train,35 +C17H22FN5O,train,69 +C17H22FN5O2,train,29 +C17H22FN5O3,train,24 +C17H22FN5OS,train,13 +C17H22FNO3,train,8 +C17H22FNO3S,train,12 +C17H22I3N3O8,train,30 +C17H22N2O,train,16 +C17H22N2O2,train,33 +C17H22N2O2S,train,127 +C17H22N2O2S2,train,21 +C17H22N2O3,train,252 +C17H22N2O3S,train,107 +C17H22N2O4,train,255 +C17H22N2O4S,train,18 +C17H22N2O5S,train,16 +C17H22N2O6S,train,21 +C17H22N2OS2,train,16 +C17H22N4,train,5 +C17H22N4O,train,252 +C17H22N4O2,train,560 +C17H22N4O2S,train,172 +C17H22N4O3,train,355 +C17H22N4O3S,train,59 +C17H22N4O3S2,train,33 +C17H22N4O4S,train,59 +C17H22N4O5S,train,10 +C17H22N4O6,train,13 +C17H22N4S,train,21 +C17H22N4S2,train,5 +C17H22N6O,train,86 +C17H22N6O2,train,169 +C17H22N6O2S,train,12 +C17H22N6O3,train,18 +C17H22N6S,train,19 +C17H22N8,train,24 +C17H22N8O,train,16 +C17H22N8O2,train,8 +C17H22N8S,train,5 +C17H22NO+,train,16 +C17H22O3,train,5 +C17H22O4,train,13 +C17H22O9,train,5 +C17H23Cl2N3O,train,5 +C17H23Cl2N3O2,train,8 +C17H23Cl2N3O2S,train,29 +C17H23ClN2O,train,8 +C17H23ClN2O3,train,32 +C17H23ClN2O4S,train,10 +C17H23ClN2O6S,train,13 +C17H23ClN2OS,train,16 +C17H23ClN4O,train,47 +C17H23ClN4O2,train,5 +C17H23ClN4O3S2,train,29 +C17H23ClN6O3,train,8 +C17H23ClO4,train,5 +C17H23F3N2O,train,7 +C17H23F3N2O2,train,9 +C17H23F3N2O4S2,train,39 +C17H23F3N4O2,train,18 +C17H23F3N6O3S,train,13 +C17H23FN2O,train,8 +C17H23FN2O2,train,36 +C17H23FN2O2S,train,13 +C17H23FN2O3,train,16 +C17H23FN2O3S,train,8 +C17H23FN2O4,train,10 +C17H23FN2OS2,train,13 +C17H23FN4O,train,18 +C17H23FN4O2,train,18 +C17H23FN4O3,train,8 +C17H23FN6,train,13 +C17H23FN6O,train,16 +C17H23N3O2S,train,154 +C17H23N3O2S2,train,37 +C17H23N3O3,train,350 +C17H23N3O3S,train,189 +C17H23N3O3S2,train,12 +C17H23N3O4S,train,76 +C17H23N3O4S2,train,5 +C17H23N3O5S,train,41 +C17H23N3O5S2,train,5 +C17H23N3O6,train,23 +C17H23N3O6S,train,5 +C17H23N3O7S,train,16 +C17H23N3OS,train,116 +C17H23N3OS2,train,23 +C17H23N3S,train,34 +C17H23N5O,train,193 +C17H23N5O2,train,276 +C17H23N5O2S2,train,23 +C17H23N5O3,train,167 +C17H23N5O3S,train,31 +C17H23N5O4,train,37 +C17H23N5O4S2,train,5 +C17H23N7,train,13 +C17H23N7O,train,24 +C17H23NO,train,14 +C17H23NO2,train,39 +C17H23NO2S,train,8 +C17H23NO2SSi,train,5 +C17H23NO3,train,137 +C17H23NO3S,train,50 +C17H23NO3S2,train,5 +C17H23NO4,train,143 +C17H23NO5S,train,23 +C17H23NO7,train,33 +C17H24BF3N2O4,train,21 +C17H24BrN3O2,train,5 +C17H24BrNO,train,8 +C17H24ClN3O2,train,41 +C17H24ClN5O,train,9 +C17H24ClN5O2,train,10 +C17H24ClNO3,train,5 +C17H24F2N2O,train,13 +C17H24F2N2O2,train,13 +C17H24F2N4O,train,12 +C17H24F3N3O3,train,8 +C17H24F3NO5S,train,10 +C17H24FN3O,train,16 +C17H24FN3O3,train,72 +C17H24FN5O2,train,5 +C17H24FNO3S,train,8 +C17H24N2O2S,train,107 +C17H24N2O3,train,208 +C17H24N2O3S,train,175 +C17H24N2O3S2,train,13 +C17H24N2O4,train,149 +C17H24N2O4S,train,29 +C17H24N2O5,train,48 +C17H24N2O5S,train,52 +C17H24N2O6S,train,16 +C17H24N4O,train,139 +C17H24N4O2S2,train,24 +C17H24N4O3,train,82 +C17H24N4O4,train,26 +C17H24N4OS,train,50 +C17H24N4OS2,train,17 +C17H24N4S,train,8 +C17H24N6O,train,96 +C17H24N6O2,train,79 +C17H24N6O3S2,train,13 +C17H24N6O4,train,15 +C17H24N6S,train,16 +C17H24O10,train,99 +C17H24O11,train,139 +C17H24O12,train,17 +C17H24O3,train,8 +C17H24O4,train,5 +C17H24O5,train,13 +C17H24O6,train,13 +C17H24O7,train,5 +C17H24O8,train,10 +C17H24O9,train,10 +C17H25BrFNO2,train,9 +C17H25BrN2O2,train,17 +C17H25ClN2O3S2,train,13 +C17H25ClN6,train,12 +C17H25F2N3O5,train,26 +C17H25F3N4O,train,13 +C17H25F3N4O2S,train,12 +C17H25FN2O2,train,8 +C17H25N3,train,13 +C17H25N3O,train,42 +C17H25N3O2,train,199 +C17H25N3O3,train,217 +C17H25N3O3S3,train,8 +C17H25N3O4,train,113 +C17H25N3O4S,train,59 +C17H25N3O4S2,train,15 +C17H25N3OS,train,66 +C17H25N3OS2,train,21 +C17H25N3S,train,13 +C17H25N5O,train,62 +C17H25N5O2,train,57 +C17H25N5O3,train,68 +C17H25N5O4,train,10 +C17H25N5S2,train,8 +C17H25N7,train,16 +C17H25N7O,train,44 +C17H25NO,train,16 +C17H25NO2S2,train,17 +C17H25NO4,train,93 +C17H25NO5,train,16 +C17H25NO5S,train,10 +C17H25NO6,train,18 +C17H25NO6S,train,18 +C17H26ClN3O,train,24 +C17H26ClNO2,train,8 +C17H26F2N4O2,train,6 +C17H26FN3O,train,13 +C17H26FN3O2,train,18 +C17H26FN3O3,train,8 +C17H26FNO3S,train,5 +C17H26N2O,train,64 +C17H26N2O2,train,68 +C17H26N2O2S,train,40 +C17H26N2O4,train,103 +C17H26N2O4S,train,8 +C17H26N2O5S,train,25 +C17H26N2O5S2,train,8 +C17H26N4O,train,63 +C17H26N4O2,train,75 +C17H26N4O3,train,143 +C17H26N4O3S2,train,34 +C17H26N4O4,train,8 +C17H26N4O4S,train,12 +C17H26N4OS,train,8 +C17H26N6,train,14 +C17H26N6O,train,48 +C17H26N6O3,train,8 +C17H26N6S,train,6 +C17H26N8O5,train,13 +C17H26O10,train,52 +C17H26O12,train,30 +C17H26O4,train,16 +C17H27BrN4O,train,8 +C17H27ClN2O2,train,8 +C17H27F2N3O2,train,28 +C17H27FN4O,train,8 +C17H27N3O,train,34 +C17H27N3O2,train,104 +C17H27N3O2S2,train,8 +C17H27N3O3,train,81 +C17H27N3O3S,train,10 +C17H27N3O4,train,8 +C17H27N3O4S,train,52 +C17H27N3O4S2,train,20 +C17H27N5O,train,21 +C17H27N5O3,train,52 +C17H27N7,train,6 +C17H27N7O,train,26 +C17H27N7O3,train,15 +C17H27NO2,train,52 +C17H27NO2S,train,24 +C17H27NO3,train,58 +C17H27NO3S,train,24 +C17H27NO4,train,41 +C17H27NO4S,train,9 +C17H27NO9,train,5 +C17H28N2O2,train,8 +C17H28N2O2S,train,8 +C17H28N2O3,train,33 +C17H28N2O3S,train,7 +C17H28N2O5S,train,8 +C17H28N4,train,8 +C17H28N4O,train,57 +C17H28N4O2,train,135 +C17H28N4O2S,train,13 +C17H28N4O3,train,21 +C17H28N4O3S,train,28 +C17H28N4O4,train,8 +C17H28N6,train,8 +C17H28N6O,train,30 +C17H28N6O2S2,train,8 +C17H28O12,train,12 +C17H28O3,train,3 +C17H28O6,train,15 +C17H29N3O,train,8 +C17H29N3O2,train,32 +C17H29N3O2S,train,8 +C17H29N3O3,train,24 +C17H29N3O4,train,16 +C17H29N3O4S,train,21 +C17H29N3O4S2,train,5 +C17H29N5O,train,72 +C17H29N5O2,train,24 +C17H29N5O3,train,21 +C17H29NO10,train,8 +C17H29NO3,train,14 +C17H29NO4S,train,13 +C17H30N2O2,train,8 +C17H30N2O3,train,39 +C17H30N2O3S,train,8 +C17H30N2O4S,train,29 +C17H30N4O2,train,5 +C17H30O10,train,10 +C17H30O12,train,31 +C17H30O7,train,5 +C17H31N3O,train,8 +C17H31N3O2,train,8 +C17H31N3O4,train,10 +C17H31N3OS,train,8 +C17H32N2O2,train,8 +C17H32N2O3S,train,44 +C17H32N4O2,train,5 +C17H33N3O2,train,8 +C17H33N3O2S,train,5 +C17H33N3O3S,train,32 +C17H33N3S,train,5 +C17H33NO3,train,16 +C17H34N4O10,train,20 +C17H34N4O4S2,train,5 +C17H35NO2,train,5 +C17H35NO3Si,train,10 +C17H38N+,train,6 +C17H8Cl3N3O2,train,8 +C17H9Cl2F3N2O2,train,8 +C17H9Cl2N3O2,train,8 +C17H9Cl3N4O2,train,13 +C17H9ClF8N2O4,train,13 +C17H9F7N4O,train,17 +C18H10Cl2N4OS,train,13 +C18H10F4N4O4S,train,13 +C18H10F6N4S,train,21 +C18H11BrClFN4O2,train,10 +C18H11BrF2N4O,train,1 +C18H11BrN2O2,train,13 +C18H11BrN4O5,train,4 +C18H11Cl2N3O3S3,train,13 +C18H11Cl2NO4,train,5 +C18H11ClN2O,train,16 +C18H11F6N3O,train,8 +C18H11F6NO4,train,5 +C18H11FO,train,2 +C18H11N3O2S,train,12 +C18H11N5S,train,8 +C18H11NO3S,train,10 +C18H11NO4,train,11 +C18H12BrN3O3,train,2 +C18H12Cl2FN5O3S2,train,10 +C18H12ClF2N3O3,train,15 +C18H12ClF2N5O3S,train,13 +C18H12ClF3N4OS,train,5 +C18H12ClFO5,train,8 +C18H12ClN3,train,13 +C18H12ClN3O,train,5 +C18H12ClN3O2,train,25 +C18H12ClN3O2S,train,5 +C18H12ClN5O,train,19 +C18H12F2N4OS,train,10 +C18H12F3N5O,train,5 +C18H12F5N3O2,train,33 +C18H12N2O2,train,15 +C18H12N2O3S2,train,10 +C18H12N2O4,train,19 +C18H12N2O4S,train,10 +C18H12N2OS,train,40 +C18H12N4O,train,14 +C18H12N4O2,train,16 +C18H12N4O3,train,8 +C18H12N4S,train,5 +C18H12N5O6,train,8 +C18H12N6,train,22 +C18H12N6O2,train,4 +C18H12N6OS,train,8 +C18H12O3,train,5 +C18H13BrFN3O3,train,10 +C18H13BrN2O2,train,5 +C18H13BrN4O,train,30 +C18H13BrN4O3S,train,13 +C18H13BrN6O,train,8 +C18H13BrO5,train,5 +C18H13Cl2FN2O2,train,8 +C18H13Cl2N5OS,train,7 +C18H13Cl2N7O,train,13 +C18H13Cl2NO5S,train,3 +C18H13Cl4N3O,train,13 +C18H13ClF2N6O,train,10 +C18H13ClF3N7S,train,19 +C18H13ClF4N2O3,train,13 +C18H13ClFN3,train,6 +C18H13ClFN7O,train,14 +C18H13ClN2O,train,18 +C18H13ClN2O2,train,43 +C18H13ClN2O2S,train,8 +C18H13ClN2O3,train,24 +C18H13ClN4,train,8 +C18H13ClN4O2,train,10 +C18H13ClN4O2S,train,12 +C18H13ClN4O3S,train,10 +C18H13F2N3O3S,train,13 +C18H13F2NO3,train,5 +C18H13F2NO4,train,5 +C18H13F3N2O,train,24 +C18H13F3N2O2,train,38 +C18H13F3N4O2,train,41 +C18H13F3N4O2S,train,13 +C18H13F3O4,train,5 +C18H13F6N3O2S,train,6 +C18H13F6NO4S,train,18 +C18H13FN4O,train,26 +C18H13FN4O4,train,13 +C18H13FN4O5,train,16 +C18H13FN6O,train,19 +C18H13FN6O2,train,5 +C18H13FN6OS,train,5 +C18H13N,train,7 +C18H13N3O,train,22 +C18H13N3O2,train,51 +C18H13N3O2S,train,5 +C18H13N3O3,train,35 +C18H13N3O3S2,train,23 +C18H13N3OS,train,61 +C18H13N3OS2,train,16 +C18H13N5O2,train,8 +C18H13N5O2S,train,13 +C18H13N5O3,train,10 +C18H13N5OS,train,32 +C18H13N7,train,5 +C18H13N7O2S,train,13 +C18H13NO,train,8 +C18H13NO3,train,12 +C18H13NO3S,train,33 +C18H13NO4,train,14 +C18H14BNO2,train,18 +C18H14BrCl2N5O2,train,17 +C18H14BrClN2O3S2,train,15 +C18H14BrN3O,train,19 +C18H14BrN3O2S,train,13 +C18H14BrN3O3S,train,5 +C18H14BrN5O3S2,train,8 +C18H14BrN7O2,train,5 +C18H14BrNO,train,18 +C18H14Cl2F2N4O2,train,5 +C18H14Cl2N2O3,train,15 +C18H14Cl4N2O,train,34 +C18H14ClF2N3O,train,8 +C18H14ClFN2O2,train,28 +C18H14ClFN4O,train,5 +C18H14ClFN4O3,train,21 +C18H14ClFN6O2S,train,13 +C18H14ClN3,train,19 +C18H14ClN3O,train,51 +C18H14ClN3O2,train,10 +C18H14ClN3O3,train,13 +C18H14ClN3O3S,train,5 +C18H14ClN3O3S2,train,15 +C18H14ClNO2,train,18 +C18H14ClNO3,train,18 +C18H14ClNO3S,train,16 +C18H14ClNO4,train,8 +C18H14ClNOS,train,12 +C18H14F2N2O,train,8 +C18H14F2N2O3,train,26 +C18H14F2N2O3S,train,18 +C18H14F2N2OS,train,14 +C18H14F2N4O2S2,train,10 +C18H14F3N3O,train,12 +C18H14F3N3O2,train,13 +C18H14F3N3O4S,train,15 +C18H14F3N3O6S,train,8 +C18H14F3NO,train,8 +C18H14F3NO4S,train,32 +C18H14F4N2O4S,train,35 +C18H14FN3O2,train,26 +C18H14FN3O3,train,5 +C18H14FN3S,train,8 +C18H14FN5O,train,13 +C18H14FN5OS,train,21 +C18H14FN5S,train,6 +C18H14FNO2S,train,6 +C18H14FNO4,train,13 +C18H14IN5O2,train,21 +C18H14N2O2S,train,18 +C18H14N2O3,train,92 +C18H14N2O3S,train,24 +C18H14N2O4,train,43 +C18H14N2O4S,train,10 +C18H14N2O5,train,5 +C18H14N2OS,train,17 +C18H14N4,train,6 +C18H14N4O,train,68 +C18H14N4O2,train,141 +C18H14N4O2S,train,26 +C18H14N4O3,train,41 +C18H14N4O4,train,69 +C18H14N4O5,train,29 +C18H14N4O5S,train,29 +C18H14N4OS,train,34 +C18H14N4OS3,train,10 +C18H14N4S,train,41 +C18H14N6O,train,24 +C18H14N6O2,train,35 +C18H14N6OS2,train,8 +C18H14N6S,train,24 +C18H14N8S2,train,15 +C18H14O4,train,18 +C18H14O5,train,24 +C18H14O8,train,23 +C18H15BrClN3OS,train,5 +C18H15BrN2O2,train,8 +C18H15BrN2O4S,train,16 +C18H15BrN4,train,5 +C18H15BrN4O2S2,train,16 +C18H15Cl2N3O3,train,32 +C18H15Cl2N5O5S3,train,18 +C18H15Cl3N2O,train,24 +C18H15Cl3N2S,train,10 +C18H15Cl4N3OS,train,20 +C18H15ClF3N3O2,train,16 +C18H15ClFN3O2S,train,8 +C18H15ClFN5O2,train,10 +C18H15ClN2O2S,train,13 +C18H15ClN2O3,train,75 +C18H15ClN2O6S2,train,18 +C18H15ClN2OS,train,43 +C18H15ClN2S,train,5 +C18H15ClN4,train,21 +C18H15ClN4O,train,39 +C18H15ClN4O2,train,28 +C18H15ClN4S,train,5 +C18H15ClN6OS,train,13 +C18H15ClN6OS2,train,21 +C18H15F2N3O4S2,train,20 +C18H15F2N5O2,train,15 +C18H15F3N2O2,train,27 +C18H15F3N2O3,train,8 +C18H15F3N4O2,train,28 +C18H15F3N4O3,train,16 +C18H15F3N4O3S,train,47 +C18H15F3N4O4,train,15 +C18H15FIN3O4,train,21 +C18H15FN2O2,train,25 +C18H15FN2O3,train,28 +C18H15FN2OS,train,21 +C18H15FN2S,train,13 +C18H15FN4O,train,33 +C18H15FN4O4S2,train,13 +C18H15FN4S,train,24 +C18H15FN6O,train,5 +C18H15IN4O2,train,32 +C18H15N3O,train,26 +C18H15N3O2S,train,18 +C18H15N3O3,train,87 +C18H15N3O3S,train,8 +C18H15N3O4,train,58 +C18H15N3O4S,train,18 +C18H15N3O5,train,5 +C18H15N3OS,train,18 +C18H15N3S,train,26 +C18H15N5,train,21 +C18H15N5O,train,50 +C18H15N5O2,train,98 +C18H15N5O2S,train,15 +C18H15N5O3,train,23 +C18H15N5O3S,train,13 +C18H15N5O3S2,train,20 +C18H15N5O6S2,train,18 +C18H15N5OS,train,52 +C18H15N7,train,43 +C18H15NO2S,train,34 +C18H15NO3,train,21 +C18H15NO3S,train,26 +C18H15NO4S,train,41 +C18H15NO4S3,train,5 +C18H15NO5,train,48 +C18H15NO8S2,train,15 +C18H16BrN3O2,train,5 +C18H16BrN3O2S,train,15 +C18H16BrN3O3,train,10 +C18H16Cl2F2N4O2,train,23 +C18H16Cl2N2O2,train,16 +C18H16Cl2N2O2S2,train,13 +C18H16Cl2N4,train,27 +C18H16Cl2N4O2,train,14 +C18H16ClFN2O,train,26 +C18H16ClFN2O2,train,6 +C18H16ClFN4O,train,8 +C18H16ClFN4O2,train,36 +C18H16ClFN4O3,train,18 +C18H16ClFN4OS,train,13 +C18H16ClN3,train,16 +C18H16ClN3O,train,126 +C18H16ClN3O2,train,96 +C18H16ClN3O2S,train,23 +C18H16ClN3O2S2,train,5 +C18H16ClN3O3,train,15 +C18H16ClN3O4S2,train,8 +C18H16ClNO2S,train,12 +C18H16ClNO3,train,15 +C18H16ClNO3S,train,8 +C18H16ClNO5,train,8 +C18H16ClNO5S2,train,5 +C18H16ClNOS,train,5 +C18H16F2N2O3,train,42 +C18H16F2N2O4S,train,10 +C18H16F2N4O,train,83 +C18H16F2N4O2,train,25 +C18H16F2N4O2S,train,8 +C18H16F2N6,train,13 +C18H16F2O2S2,train,4 +C18H16F3N3O,train,24 +C18H16F3N3O2S,train,27 +C18H16F3N3O3,train,5 +C18H16F3N5O,train,51 +C18H16F3NO2,train,10 +C18H16FN3O,train,53 +C18H16FN3O4S,train,18 +C18H16FN5O2S,train,13 +C18H16FN5O3,train,10 +C18H16FN5S,train,8 +C18H16FN7O,train,18 +C18H16FNO2S,train,25 +C18H16FNO3,train,8 +C18H16FNO3S2,train,18 +C18H16FNO4,train,15 +C18H16FNO4S,train,8 +C18H16FNOS2,train,5 +C18H16N2O,train,24 +C18H16N2O2S,train,168 +C18H16N2O2S2,train,8 +C18H16N2O3,train,190 +C18H16N2O3S,train,44 +C18H16N2O4,train,214 +C18H16N2O4S,train,8 +C18H16N2O4S2,train,21 +C18H16N4O2,train,219 +C18H16N4O2S,train,15 +C18H16N4O3,train,75 +C18H16N4O3S,train,5 +C18H16N4O3S2,train,13 +C18H16N4O4,train,10 +C18H16N4O5,train,10 +C18H16N4OS,train,41 +C18H16N4S,train,47 +C18H16N5S+,train,8 +C18H16N6O,train,55 +C18H16N6O2,train,70 +C18H16N6O3,train,23 +C18H16N6O3S2,train,17 +C18H16N6OS,train,8 +C18H16N6S,train,16 +C18H16N6S3,train,5 +C18H16O2,train,6 +C18H16O3,train,50 +C18H16O4,train,5 +C18H16O6,train,51 +C18H16O7,train,111 +C18H16O8,train,70 +C18H16O9,train,5 +C18H17Br2NO5,train,2 +C18H17BrF3N5O,train,15 +C18H17BrN2O2S2,train,15 +C18H17BrN2O3S,train,5 +C18H17BrN2O4S,train,5 +C18H17BrN4O2,train,5 +C18H17BrN4O2S,train,5 +C18H17Cl2N3O3,train,13 +C18H17Cl2N3O3S,train,5 +C18H17Cl2N5,train,10 +C18H17Cl2NO3,train,23 +C18H17ClF2N4O3,train,13 +C18H17ClF3N3O2,train,9 +C18H17ClFN3O,train,8 +C18H17ClFN3OS,train,13 +C18H17ClFNO4,train,5 +C18H17ClIN3O2,train,5 +C18H17ClN2O,train,36 +C18H17ClN2O2S2,train,13 +C18H17ClN2O3,train,24 +C18H17ClN2O3S,train,19 +C18H17ClN2O4S,train,10 +C18H17ClN2O4S2,train,1 +C18H17ClN2OS,train,18 +C18H17ClN4O,train,67 +C18H17ClN4O2,train,67 +C18H17ClN4O2S,train,40 +C18H17ClN4O3,train,17 +C18H17ClN4O4S,train,15 +C18H17ClN4O4S2,train,10 +C18H17ClN4OS,train,5 +C18H17ClN4S,train,8 +C18H17F2N3,train,8 +C18H17F2N3O3,train,23 +C18H17F2N3O5S2,train,8 +C18H17F2N5O2,train,5 +C18H17F2N5O4,train,16 +C18H17F2NO2,train,22 +C18H17F2NO3,train,5 +C18H17F2NO4,train,20 +C18H17F2NO4S,train,8 +C18H17F3N2O2,train,13 +C18H17F3N2O3,train,8 +C18H17F3N2O3S2,train,21 +C18H17F3N2O4S,train,29 +C18H17F3N2O4S2,train,14 +C18H17F3N2O5S,train,6 +C18H17F3N4O,train,8 +C18H17F3N4OS,train,65 +C18H17F4N3O3,train,59 +C18H17FN2O,train,5 +C18H17FN2O3,train,54 +C18H17FN2O3S2,train,13 +C18H17FN2O4,train,26 +C18H17FN2OS,train,26 +C18H17FN4O,train,133 +C18H17FN4O2,train,114 +C18H17FN4O4,train,5 +C18H17IN2O2,train,5 +C18H17N3O,train,50 +C18H17N3O2,train,330 +C18H17N3O2S,train,234 +C18H17N3O3,train,165 +C18H17N3O3S,train,79 +C18H17N3O4,train,137 +C18H17N3O4S,train,28 +C18H17N3O6S,train,10 +C18H17N3OS,train,102 +C18H17N3OS2,train,13 +C18H17N3S,train,8 +C18H17N5O2,train,73 +C18H17N5O2S2,train,19 +C18H17N5O3,train,51 +C18H17N5O3S,train,30 +C18H17N5O3S2,train,16 +C18H17N5S,train,61 +C18H17N7,train,5 +C18H17N7O,train,15 +C18H17N7O4,train,18 +C18H17NO3,train,21 +C18H17NO3S,train,90 +C18H17NO4,train,79 +C18H17NO4S,train,13 +C18H17NO5,train,170 +C18H17NO6,train,34 +C18H17NOS2,train,5 +C18H17NS,train,21 +C18H18BrClFN3O,train,5 +C18H18BrClN2O2,train,5 +C18H18BrFN2O3,train,5 +C18H18BrN5O,train,5 +C18H18BrNO2,train,8 +C18H18Cl2N2O2,train,21 +C18H18Cl2N2O4S,train,19 +C18H18Cl2N2O5S,train,23 +C18H18ClF5N6O,train,29 +C18H18ClIN6O4,train,23 +C18H18ClN3,train,6 +C18H18ClN3O2,train,206 +C18H18ClN3O3,train,8 +C18H18ClN3O4,train,15 +C18H18ClN5O2,train,18 +C18H18ClN5O3,train,25 +C18H18ClNO2,train,62 +C18H18ClNO2S,train,8 +C18H18ClNO3,train,50 +C18H18ClNO4,train,8 +C18H18ClNO4S,train,8 +C18H18ClNO5,train,8 +C18H18ClNOS,train,13 +C18H18ClNS,train,33 +C18H18F2N2O,train,8 +C18H18F2N2O2,train,19 +C18H18F2N2O3S,train,23 +C18H18F2N2O4,train,39 +C18H18F2N4O,train,23 +C18H18F2N4O3S,train,8 +C18H18F2N4O4S,train,10 +C18H18F3N3O,train,8 +C18H18F3N3O2S,train,26 +C18H18F3N3O2S2,train,17 +C18H18F3N3O3S,train,40 +C18H18F3N3O4S,train,19 +C18H18F3N5S,train,8 +C18H18F3N7O,train,5 +C18H18F3NO2S,train,5 +C18H18F3NO4,train,13 +C18H18F4N2O4S,train,5 +C18H18FN3O2,train,82 +C18H18FN3O2S3,train,8 +C18H18FN3O3,train,63 +C18H18FN3O3S,train,20 +C18H18FN3OS,train,53 +C18H18FN5O,train,60 +C18H18FN5O2,train,47 +C18H18FN7,train,8 +C18H18FNO3,train,18 +C18H18FNO4,train,20 +C18H18N2,train,8 +C18H18N2O2,train,41 +C18H18N2O2S,train,189 +C18H18N2O2S3,train,8 +C18H18N2O3,train,317 +C18H18N2O3S,train,274 +C18H18N2O4,train,344 +C18H18N2O5S,train,73 +C18H18N2OS,train,87 +C18H18N2OS2,train,55 +C18H18N2S,train,12 +C18H18N4,train,31 +C18H18N4O,train,273 +C18H18N4O2S,train,48 +C18H18N4O2S2,train,5 +C18H18N4O3S,train,67 +C18H18N4O3S2,train,16 +C18H18N4O4,train,52 +C18H18N4O6S4,train,13 +C18H18N4OS,train,140 +C18H18N4S,train,13 +C18H18N6,train,27 +C18H18N6O,train,60 +C18H18N6O2,train,16 +C18H18N6O2S,train,8 +C18H18N6O2S2,train,14 +C18H18N6O5S2,train,5 +C18H18N6O8S3,train,18 +C18H18N6OS,train,5 +C18H18N6OS2,train,10 +C18H18N8O,train,14 +C18H18O10S,train,8 +C18H18O2,train,23 +C18H18O4S,train,17 +C18H18O5S,train,5 +C18H18O7,train,39 +C18H18O8,train,16 +C18H18O9,train,10 +C18H19BrClN3O2,train,5 +C18H19BrFN3O2,train,8 +C18H19BrFN5O2,train,11 +C18H19BrN2O3S,train,5 +C18H19BrN2O4S,train,10 +C18H19BrN4O2,train,26 +C18H19BrN4OS,train,10 +C18H19Cl2N3O,train,10 +C18H19Cl2N3O3,train,22 +C18H19Cl2NO4,train,41 +C18H19ClF2N4O2,train,13 +C18H19ClFN3O2,train,8 +C18H19ClFNO2S,train,4 +C18H19ClFNO3S2,train,15 +C18H19ClN2O,train,6 +C18H19ClN2O2,train,39 +C18H19ClN2O2S2,train,16 +C18H19ClN2O3,train,101 +C18H19ClN2O3S2,train,13 +C18H19ClN2O4,train,5 +C18H19ClN4,train,23 +C18H19ClN4O,train,88 +C18H19ClN4O2,train,8 +C18H19ClN4O3S2,train,5 +C18H19ClN4O5S,train,10 +C18H19ClN6O2S,train,24 +C18H19ClN6O3S,train,9 +C18H19ClN6OS2,train,25 +C18H19F2N3O,train,8 +C18H19F2N3O2,train,39 +C18H19F2N3O3,train,8 +C18H19F2N5,train,20 +C18H19F2N5O2S,train,10 +C18H19F2N5O3S2,train,8 +C18H19F2N5O4,train,18 +C18H19F2NO2,train,8 +C18H19F3N2O2,train,8 +C18H19F3N2O4,train,18 +C18H19F3N2O4S2,train,9 +C18H19F3N2S,train,13 +C18H19F3N4O2,train,26 +C18H19F3N4O3,train,33 +C18H19F3N4O4S,train,13 +C18H19F3N6O,train,5 +C18H19F3N6OS,train,9 +C18H19F8N5O2,train,15 +C18H19FN2O2,train,103 +C18H19FN2O3S,train,29 +C18H19FN2O4,train,39 +C18H19FN2O4S2,train,15 +C18H19FN2O5S,train,5 +C18H19FN4O,train,15 +C18H19FN4O2,train,23 +C18H19FN4O2S,train,45 +C18H19FN4O3,train,16 +C18H19FN4OS,train,10 +C18H19FN6,train,19 +C18H19FN6O,train,13 +C18H19FN6O2S,train,8 +C18H19IN6O4,train,14 +C18H19N3O,train,35 +C18H19N3O2S,train,82 +C18H19N3O2S2,train,23 +C18H19N3O3,train,369 +C18H19N3O3S2,train,8 +C18H19N3O4,train,135 +C18H19N3O4S,train,5 +C18H19N3O5,train,20 +C18H19N3O5S,train,26 +C18H19N3OS,train,262 +C18H19N3OS2,train,8 +C18H19N5,train,99 +C18H19N5O,train,429 +C18H19N5O2,train,265 +C18H19N5O3S2,train,18 +C18H19N5O4S,train,13 +C18H19N5O4S2,train,10 +C18H19N5OS,train,26 +C18H19N7,train,5 +C18H19N7O2,train,52 +C18H19N7O2S,train,8 +C18H19N7O2S2,train,24 +C18H19N7O3,train,26 +C18H19NO2,train,45 +C18H19NO2S,train,40 +C18H19NO3,train,50 +C18H19NO3S,train,95 +C18H19NO3S2,train,8 +C18H19NO4,train,177 +C18H19NO5,train,109 +C18H19NO7,train,10 +C18H19NOS,train,10 +C18H20BrN3O,train,5 +C18H20BrN3O4,train,17 +C18H20BrNO,train,14 +C18H20BrNO2S,train,8 +C18H20Cl2FN5O2,train,10 +C18H20Cl2N2,train,8 +C18H20Cl2N2O3S,train,5 +C18H20Cl2N2O4S2,train,13 +C18H20ClF2N3O,train,21 +C18H20ClFN4O3,train,20 +C18H20ClFN8O,train,26 +C18H20ClN3,train,8 +C18H20ClN3O2,train,119 +C18H20ClN3O2S2,train,53 +C18H20ClN3O3,train,8 +C18H20ClN3O3S,train,21 +C18H20ClN5O,train,8 +C18H20ClN5O2,train,13 +C18H20ClN5O3S,train,25 +C18H20ClNO2,train,39 +C18H20ClNO2S,train,26 +C18H20ClNOS,train,8 +C18H20F2N2O,train,8 +C18H20F2N2O2,train,16 +C18H20F2N2O3,train,21 +C18H20F2N2O3S,train,15 +C18H20F2N4O,train,60 +C18H20F2N4O2,train,20 +C18H20F3N3O,train,28 +C18H20F3N3O2,train,8 +C18H20F3N3O2S,train,38 +C18H20F3N3O3,train,21 +C18H20F3N5O3,train,29 +C18H20F3N5S,train,5 +C18H20F3NO4S,train,18 +C18H20FN3O2,train,83 +C18H20FN3O2S,train,21 +C18H20FN3O2S2,train,13 +C18H20FN3O3,train,11 +C18H20FN3O4S,train,20 +C18H20FN3O5S2,train,5 +C18H20FN3OS,train,8 +C18H20FN5,train,17 +C18H20FN5O2,train,39 +C18H20FN5O2S,train,26 +C18H20FN5O3,train,8 +C18H20FN5O4,train,18 +C18H20FN7,train,8 +C18H20FN7OS,train,16 +C18H20FNO3S,train,10 +C18H20FNO4,train,16 +C18H20FNOS,train,5 +C18H20IN5O3,train,10 +C18H20N2O,train,18 +C18H20N2O2,train,60 +C18H20N2O2S,train,231 +C18H20N2O2S3,train,10 +C18H20N2O3,train,235 +C18H20N2O3S,train,308 +C18H20N2O3S2,train,13 +C18H20N2O4,train,104 +C18H20N2O4S,train,47 +C18H20N2O4S2,train,24 +C18H20N2O5,train,16 +C18H20N2O5S,train,42 +C18H20N2O6,train,53 +C18H20N2O9,train,18 +C18H20N2OS,train,106 +C18H20N2OS2,train,5 +C18H20N4,train,8 +C18H20N4O,train,178 +C18H20N4O2,train,389 +C18H20N4O2S,train,74 +C18H20N4O2S2,train,16 +C18H20N4O3,train,304 +C18H20N4O3S,train,40 +C18H20N4O4,train,43 +C18H20N4O4S2,train,10 +C18H20N4O5S,train,18 +C18H20N4OS,train,267 +C18H20N4OS2,train,8 +C18H20N4S,train,15 +C18H20N6,train,34 +C18H20N6O2,train,41 +C18H20N6O3,train,50 +C18H20N6OS,train,13 +C18H20N6S2,train,18 +C18H20N8,train,19 +C18H20N8O,train,10 +C18H20N8O2,train,5 +C18H20O4,train,46 +C18H20O5,train,31 +C18H20O7,train,5 +C18H20O8,train,31 +C18H21BrF3N3O2,train,8 +C18H21BrN4O2,train,10 +C18H21BrN4O4,train,5 +C18H21Cl2N3O2S,train,5 +C18H21Cl2N3O4S,train,13 +C18H21Cl2N5O,train,15 +C18H21ClFN3,train,12 +C18H21ClFN3O,train,37 +C18H21ClN2O2,train,29 +C18H21ClN2O2S,train,5 +C18H21ClN2O3,train,34 +C18H21ClN2O4S,train,22 +C18H21ClN2O5S2,train,12 +C18H21ClN2OS,train,14 +C18H21ClN4O,train,32 +C18H21ClN4O2,train,23 +C18H21ClN4O2S,train,8 +C18H21ClN4O3S,train,38 +C18H21ClO8,train,5 +C18H21F2N3O,train,29 +C18H21F2N5O2,train,13 +C18H21F2N5O4S,train,5 +C18H21F2N7O,train,7 +C18H21F2NO3,train,16 +C18H21F3N2O2S,train,8 +C18H21F3N2O2S2,train,16 +C18H21F3N2O3,train,8 +C18H21F3N2O3S,train,10 +C18H21F3N4,train,8 +C18H21F3N4O,train,59 +C18H21F3N4O2S,train,16 +C18H21F3N4O3S,train,18 +C18H21F3N4O4,train,21 +C18H21F3N6O2,train,14 +C18H21FN2O,train,16 +C18H21FN2O2,train,61 +C18H21FN2O4,train,8 +C18H21FN4O2,train,81 +C18H21FN4O3,train,5 +C18H21FN4O3S,train,5 +C18H21FN6O,train,19 +C18H21FN6O2S,train,5 +C18H21N3O,train,42 +C18H21N3O2S,train,210 +C18H21N3O2S2,train,21 +C18H21N3O2S3,train,8 +C18H21N3O3,train,397 +C18H21N3O3S,train,78 +C18H21N3O4,train,233 +C18H21N3O5,train,16 +C18H21N3O5S,train,35 +C18H21N3O5S2,train,10 +C18H21N3O6,train,13 +C18H21N3OS,train,50 +C18H21N3OS2,train,8 +C18H21N3S,train,13 +C18H21N5O,train,308 +C18H21N5O2S,train,107 +C18H21N5O2S2,train,8 +C18H21N5O3,train,84 +C18H21N5O3S,train,28 +C18H21N5O5,train,21 +C18H21N5OS,train,7 +C18H21N5S,train,40 +C18H21N7,train,63 +C18H21N7O,train,28 +C18H21N7O2S,train,5 +C18H21N7O3S,train,15 +C18H21N7O4,train,13 +C18H21N7S,train,5 +C18H21NO2S,train,149 +C18H21NO3,train,20 +C18H21NO3S,train,57 +C18H21NO3S2,train,13 +C18H21NO4,train,202 +C18H21NO4S,train,79 +C18H21NO4S2,train,23 +C18H21NO5,train,38 +C18H21NO5S,train,5 +C18H21NS,train,8 +C18H21O3P,train,16 +C18H21O8P,train,20 +C18H22BrN3O2,train,39 +C18H22BrN3O2S,train,5 +C18H22BrN5OS,train,16 +C18H22Cl2N2O,train,7 +C18H22Cl2O5,train,8 +C18H22ClFN2O,train,8 +C18H22ClFN4O,train,16 +C18H22ClN3O,train,21 +C18H22ClN3O2,train,25 +C18H22ClN3O3,train,13 +C18H22ClN3O3S,train,21 +C18H22ClN3O4,train,26 +C18H22ClN3O4S,train,18 +C18H22ClN3O5,train,18 +C18H22ClN3OS,train,8 +C18H22ClN5O3,train,14 +C18H22ClN5O3S,train,21 +C18H22ClNO,train,31 +C18H22ClNO2,train,45 +C18H22F2N2O,train,8 +C18H22F2N2O4,train,17 +C18H22F2N4,train,5 +C18H22F2N4O,train,37 +C18H22F2N4O5S2,train,15 +C18H22F3N3O2,train,19 +C18H22F3N3O3,train,25 +C18H22F3N3O4S,train,5 +C18H22F3N5,train,33 +C18H22F3N5O2,train,15 +C18H22F3N5O2S,train,11 +C18H22FN3O,train,40 +C18H22FN3O2,train,105 +C18H22FN3O3,train,116 +C18H22FN3O3S,train,11 +C18H22FN3O4S,train,13 +C18H22FN3OS,train,30 +C18H22FN5O,train,79 +C18H22FN5O2S,train,6 +C18H22FN5O3,train,45 +C18H22FN5O3S,train,16 +C18H22FNO4,train,16 +C18H22N2O,train,14 +C18H22N2O2,train,52 +C18H22N2O3,train,303 +C18H22N2O3S,train,146 +C18H22N2O4,train,90 +C18H22N2O4S,train,50 +C18H22N2O4S2,train,21 +C18H22N2OS,train,72 +C18H22N2S,train,58 +C18H22N3O2+,train,16 +C18H22N3S+,train,6 +C18H22N4O2,train,581 +C18H22N4O3,train,325 +C18H22N4O3S2,train,31 +C18H22N4O4,train,57 +C18H22N4O4S,train,8 +C18H22N4O5S,train,13 +C18H22N4O6S2,train,12 +C18H22N4OS,train,24 +C18H22N6O,train,263 +C18H22N6O2,train,25 +C18H22N6O2S2,train,5 +C18H22N6O3,train,24 +C18H22N6O4,train,28 +C18H22N6OS,train,25 +C18H22N6S2,train,5 +C18H22N8O2,train,12 +C18H22O,train,5 +C18H22O10,train,20 +C18H22O11,train,13 +C18H22O11S,train,5 +C18H22O2,train,5 +C18H22O4,train,30 +C18H22O5,train,32 +C18H22O5S,train,37 +C18H22O6,train,5 +C18H22O7,train,13 +C18H22O8,train,5 +C18H23BrN4O3S,train,5 +C18H23BrN4OS,train,16 +C18H23ClFN5O,train,18 +C18H23ClN2O,train,8 +C18H23ClN2O2,train,72 +C18H23ClN4,train,10 +C18H23ClN4O,train,28 +C18H23ClN4O2,train,18 +C18H23ClN4O3S3,train,10 +C18H23ClN6O3,train,5 +C18H23F2N3O,train,8 +C18H23F2N5O4S2,train,26 +C18H23F2N7O2,train,8 +C18H23F3N2O2S,train,8 +C18H23F3N2O4S,train,29 +C18H23F3N2O7,train,17 +C18H23F4N3O3,train,26 +C18H23F4N5O,train,8 +C18H23F6N3S,train,30 +C18H23FN2O2,train,34 +C18H23FN2O3,train,11 +C18H23FN2O4S,train,15 +C18H23FN2O6,train,15 +C18H23FN2S,train,16 +C18H23FN4,train,16 +C18H23FN4O2,train,74 +C18H23FN4O3S,train,18 +C18H23FN4O4,train,32 +C18H23FN6O,train,6 +C18H23N3O,train,34 +C18H23N3O2,train,449 +C18H23N3O2S,train,179 +C18H23N3O2S2,train,26 +C18H23N3O3,train,580 +C18H23N3O3S,train,86 +C18H23N3O3S2,train,5 +C18H23N3O4S,train,78 +C18H23N3O4S2,train,17 +C18H23N3O4S3,train,24 +C18H23N3O5S,train,36 +C18H23N3O5S2,train,13 +C18H23N3O6S,train,10 +C18H23N3OS,train,96 +C18H23N3S,train,8 +C18H23N5,train,37 +C18H23N5O,train,203 +C18H23N5O2,train,312 +C18H23N5O2S,train,8 +C18H23N5O3,train,79 +C18H23N5O4,train,5 +C18H23N5O6,train,16 +C18H23N5O9P2,train,5 +C18H23N5S,train,21 +C18H23N7O2,train,42 +C18H23N7OS,train,5 +C18H23NO,train,21 +C18H23NO2S,train,68 +C18H23NO2S2,train,25 +C18H23NO3S,train,54 +C18H23NO3S2,train,5 +C18H23NO4,train,135 +C18H23NO4S2,train,5 +C18H23NO5,train,67 +C18H23NOS,train,8 +C18H23NOS2,train,13 +C18H23O7P,train,5 +C18H24BrN3O3,train,41 +C18H24BrNO,train,8 +C18H24ClFN2O2,train,30 +C18H24ClN3O2,train,7 +C18H24ClN3O3,train,23 +C18H24ClN3O3S,train,13 +C18H24ClN3O4,train,17 +C18H24ClN3O6S,train,5 +C18H24ClN5,train,8 +C18H24ClN5O,train,10 +C18H24ClN5O2,train,8 +C18H24ClN7O3,train,13 +C18H24ClNO3,train,8 +C18H24ClNO5S,train,5 +C18H24F2N2O,train,8 +C18H24F2N2O2,train,15 +C18H24F3N3O2S,train,60 +C18H24F3N3O3,train,45 +C18H24F3N5O2,train,21 +C18H24F3N5O3S,train,12 +C18H24FN3O2,train,16 +C18H24FN3O3,train,14 +C18H24FN3O4,train,31 +C18H24FN3OS,train,16 +C18H24FN5O,train,16 +C18H24FN5S,train,8 +C18H24I3N3O8,train,54 +C18H24I3N3O9,train,35 +C18H24N2O2,train,153 +C18H24N2O3,train,135 +C18H24N2O3S,train,214 +C18H24N2O4,train,268 +C18H24N2O4S3,train,8 +C18H24N2O5,train,71 +C18H24N2O5S,train,20 +C18H24N2OS,train,23 +C18H24N4O2S,train,33 +C18H24N4O2S2,train,8 +C18H24N4O3,train,342 +C18H24N4O3S,train,62 +C18H24N4O3S2,train,13 +C18H24N4O4,train,36 +C18H24N4O4S,train,27 +C18H24N4O5S,train,22 +C18H24N4O5S2,train,25 +C18H24N4OS,train,87 +C18H24N4S,train,8 +C18H24N5O8P,train,58 +C18H24N5O9P,train,13 +C18H24N6,train,15 +C18H24N6O,train,171 +C18H24N6O2,train,68 +C18H24N6O3S,train,8 +C18H24N6OS2,train,26 +C18H24N6S,train,8 +C18H24O10,train,30 +C18H24O11,train,7 +C18H24O12,train,29 +C18H24O12S,train,13 +C18H24O4,train,28 +C18H24O7,train,5 +C18H25ClN2O2,train,37 +C18H25ClN2O3,train,5 +C18H25ClN2O4,train,20 +C18H25F2N3O2,train,8 +C18H25F3N2O,train,11 +C18H25F3N2O2,train,15 +C18H25F3N2O3,train,37 +C18H25F3N2O4S,train,19 +C18H25F3N4O,train,28 +C18H25F3N6O,train,14 +C18H25FN2O3,train,16 +C18H25FN4O,train,8 +C18H25FN4O3,train,5 +C18H25FN4O5S,train,26 +C18H25N,train,8 +C18H25N3O2,train,166 +C18H25N3O2S,train,94 +C18H25N3O2S2,train,5 +C18H25N3O3,train,150 +C18H25N3O3S,train,39 +C18H25N3O3S2,train,18 +C18H25N3O3S3,train,27 +C18H25N3O4S,train,26 +C18H25N3O5S,train,8 +C18H25N3O6S2,train,5 +C18H25N3OS,train,24 +C18H25N3S,train,26 +C18H25N5,train,46 +C18H25N5O,train,146 +C18H25N5O2,train,271 +C18H25N5O2S,train,31 +C18H25N5O3,train,133 +C18H25N5OS,train,16 +C18H25N5S,train,8 +C18H25N5S2,train,13 +C18H25N7,train,30 +C18H25N7O,train,8 +C18H25N7O2,train,11 +C18H25NO3S,train,68 +C18H25NO3Si,train,11 +C18H25NO4,train,84 +C18H25NO4S,train,26 +C18H25NO6,train,32 +C18H25NOS,train,8 +C18H26ClN3,train,25 +C18H26ClN3O,train,71 +C18H26ClN3O2,train,16 +C18H26ClN3O3,train,37 +C18H26ClN3O4,train,8 +C18H26ClN3O4S,train,13 +C18H26F2N2O4,train,8 +C18H26F3N5O,train,19 +C18H26F3N5O2,train,13 +C18H26FN3O,train,8 +C18H26FN3O2,train,41 +C18H26FN3O4S,train,16 +C18H26N2O,train,8 +C18H26N2O2,train,91 +C18H26N2O2S,train,63 +C18H26N2O4,train,128 +C18H26N2O4S,train,23 +C18H26N2O5,train,63 +C18H26N2O5S2,train,8 +C18H26N2O6S,train,21 +C18H26N2O8,train,14 +C18H26N2O9,train,31 +C18H26N2OS,train,16 +C18H26N2OS2,train,5 +C18H26N4O2,train,82 +C18H26N4O3,train,166 +C18H26N4O4,train,21 +C18H26N4O4S,train,40 +C18H26N4O5,train,8 +C18H26N4S,train,5 +C18H26N6,train,21 +C18H26N6O2,train,37 +C18H26N6O3,train,24 +C18H26N6O4,train,10 +C18H26N6OS,train,8 +C18H26NO3+,train,16 +C18H26O10,train,36 +C18H26O11,train,10 +C18H26O13,train,5 +C18H26O4,train,14 +C18H26O5,train,20 +C18H27F3N2O2,train,8 +C18H27FN2O3S,train,8 +C18H27FN4O3,train,29 +C18H27N3O2,train,243 +C18H27N3O2S3,train,8 +C18H27N3O3,train,153 +C18H27N3O3S,train,13 +C18H27N3O3S2,train,17 +C18H27N3O4,train,45 +C18H27N3O5,train,10 +C18H27N3O6,train,5 +C18H27N3O6S,train,29 +C18H27N3OS,train,15 +C18H27N5O,train,49 +C18H27N5O2,train,22 +C18H27N5O4,train,15 +C18H27N5S,train,8 +C18H27N7O,train,8 +C18H27N7O3,train,21 +C18H27NO2,train,53 +C18H27NO3,train,66 +C18H27NO3S,train,5 +C18H27NO4,train,43 +C18H27NO5,train,48 +C18H27NOS2,train,8 +C18H28N2O,train,45 +C18H28N2O2,train,70 +C18H28N2O3,train,62 +C18H28N2O3S,train,34 +C18H28N2O4,train,42 +C18H28N2O4S2,train,8 +C18H28N4,train,15 +C18H28N4O,train,45 +C18H28N4O3,train,71 +C18H28N4O5S,train,16 +C18H28N6O,train,96 +C18H28N6O2,train,26 +C18H28N6O2S,train,29 +C18H28N8O,train,8 +C18H28O3,train,47 +C18H28O9,train,10 +C18H29N3O2,train,116 +C18H29N3O2S,train,8 +C18H29N3O3,train,21 +C18H29N3O3S,train,28 +C18H29N3O5,train,16 +C18H29N3O5S,train,5 +C18H29N5O,train,41 +C18H29N5O2,train,35 +C18H29N5O3S,train,8 +C18H29NO2,train,50 +C18H29NO3,train,77 +C18H30N2O2S,train,18 +C18H30N2O3,train,24 +C18H30N2O3S,train,8 +C18H30N2O4,train,15 +C18H30N2O4S,train,35 +C18H30N4O,train,52 +C18H30N4O2,train,24 +C18H30N4O3,train,37 +C18H30N4O3S,train,38 +C18H30N4O4,train,13 +C18H30N4O4S,train,10 +C18H30N6O3,train,8 +C18H30O4,train,4 +C18H30O6,train,20 +C18H30O8,train,13 +C18H31N3O2,train,16 +C18H31N3O3,train,8 +C18H31N5O,train,16 +C18H31N5O2,train,25 +C18H31N5O6,train,8 +C18H31NO4,train,16 +C18H32N2O2S,train,8 +C18H32N2O3,train,26 +C18H32N2O5,train,8 +C18H32N4O3S,train,16 +C18H32N4O6,train,10 +C18H32O11,train,5 +C18H32O16,train,140 +C18H32O3,train,2 +C18H33ClN2O5S,train,13 +C18H33N3O3,train,18 +C18H34ClN2O8PS,train,25 +C18H34N2O6S,train,39 +C18H34N4O3S2,train,23 +C18H34O3,train,10 +C18H34O4,train,11 +C18H35N3O13,train,13 +C18H35NO,train,22 +C18H36O3,train,2 +C18H37N5O10,train,4 +C18H37NO2,train,35 +C18H38O4S,train,6 +C18H39NO2,train,13 +C18H39NO3,train,29 +C19H10Br4O5S,train,5 +C19H10ClF2N3OS,train,5 +C19H11Cl2I2NO3,train,11 +C19H11ClFNO6S,train,8 +C19H11ClN2O2,train,11 +C19H11ClO3S,train,5 +C19H11F3N6O,train,5 +C19H11N3O4,train,5 +C19H11N7O,train,8 +C19H11NO4,train,16 +C19H12BrN5S,train,5 +C19H12Cl2F2N4O3S,train,10 +C19H12Cl2N4O3,train,10 +C19H12ClF2N5O2S,train,5 +C19H12ClN3O3S,train,8 +C19H12ClN5,train,29 +C19H12ClN5OS2,train,5 +C19H12F2N4,train,14 +C19H12F2N4OS,train,9 +C19H12F3N3O4S,train,8 +C19H12F3NO3S2,train,8 +C19H12F4N4O2,train,5 +C19H12F4N4O2S,train,18 +C19H12FN3O2S,train,16 +C19H12FN3O6S2,train,5 +C19H12FN3OS,train,5 +C19H12N2O,train,10 +C19H12N4OS,train,5 +C19H12N4S,train,6 +C19H12O6,train,8 +C19H12O7,train,10 +C19H13BrN4O3,train,10 +C19H13Cl2N3O,train,9 +C19H13Cl2N5O3,train,5 +C19H13Cl4NO,train,5 +C19H13ClF3N3O,train,6 +C19H13ClFN3O2,train,8 +C19H13ClFN5O2S,train,5 +C19H13ClFN5OS,train,5 +C19H13ClN2O2,train,16 +C19H13ClN2O3,train,12 +C19H13ClN4OS2,train,5 +C19H13ClO6,train,8 +C19H13F2N3O3S2,train,5 +C19H13F3N2O4S,train,12 +C19H13F3N4O3S2,train,13 +C19H13FN2O3,train,10 +C19H13FN2O3S,train,8 +C19H13FN4O,train,5 +C19H13FN6S,train,8 +C19H13IN5O2+,train,13 +C19H13N3O2,train,10 +C19H13N3O4S,train,16 +C19H13N5O2,train,9 +C19H13N5OS,train,10 +C19H13NO2S,train,8 +C19H13NO4,train,15 +C19H13NO5,train,15 +C19H14BF4N3O4S,train,23 +C19H14BrClN2O6,train,10 +C19H14BrClN6O2,train,10 +C19H14Cl2FN3O,train,23 +C19H14Cl2N4OS,train,8 +C19H14Cl2N6O,train,5 +C19H14ClF2N3O2,train,5 +C19H14ClF3N4O2,train,16 +C19H14ClFN2O3S,train,8 +C19H14ClFN2O5,train,5 +C19H14ClN3O2S3,train,1 +C19H14ClN3O4,train,10 +C19H14ClN3OS,train,5 +C19H14ClN5O2,train,17 +C19H14ClNO3,train,5 +C19H14ClNO5S,train,8 +C19H14F2N2O2,train,8 +C19H14F2N2O4,train,18 +C19H14F2N4O2,train,31 +C19H14F2N6O,train,67 +C19H14F4N2OS,train,10 +C19H14FN3,train,6 +C19H14FN3O,train,5 +C19H14FN3O2,train,8 +C19H14FN3O2S,train,8 +C19H14FN3O3S,train,13 +C19H14FNO5S,train,13 +C19H14N2O2,train,29 +C19H14N2O2S,train,16 +C19H14N2O2S2,train,13 +C19H14N2O3,train,42 +C19H14N2O4,train,13 +C19H14N2O6,train,16 +C19H14N4O,train,67 +C19H14N4O4S,train,10 +C19H14N4O6,train,16 +C19H14N6O,train,13 +C19H14N6O2S,train,10 +C19H14N8OS,train,13 +C19H14NO4+,train,17 +C19H14O4,train,14 +C19H14O6,train,23 +C19H14O7,train,10 +C19H14O9,train,8 +C19H15Br2N3O3,train,5 +C19H15BrN2O2,train,5 +C19H15BrN2O4,train,5 +C19H15BrN4O,train,5 +C19H15BrN4O2,train,5 +C19H15Cl2N3O2,train,13 +C19H15Cl2N3O4S,train,10 +C19H15Cl2NO4S,train,8 +C19H15ClF2N4OS,train,23 +C19H15ClFN3O3,train,8 +C19H15ClFN3O3S,train,24 +C19H15ClFNO2S,train,8 +C19H15ClN2O3,train,5 +C19H15ClN2O3S,train,8 +C19H15ClN2O4,train,45 +C19H15ClN2O4S2,train,13 +C19H15ClN4O,train,18 +C19H15ClN4O2,train,19 +C19H15ClN4O3,train,5 +C19H15ClN4O3S2,train,13 +C19H15F2NO3,train,8 +C19H15F3N4O2,train,28 +C19H15F3N4O3,train,50 +C19H15F4N3O3S,train,16 +C19H15FN2O2S,train,5 +C19H15FN2O4,train,13 +C19H15FN4O2,train,24 +C19H15FN4O3S,train,5 +C19H15N3O,train,74 +C19H15N3O2,train,124 +C19H15N3O3,train,17 +C19H15N3O3S2,train,14 +C19H15N3O4,train,13 +C19H15N3O5,train,5 +C19H15N3O6S,train,10 +C19H15N3OS,train,75 +C19H15N3S,train,22 +C19H15N4+,train,8 +C19H15N5O,train,82 +C19H15N5O2,train,65 +C19H15N5O3,train,13 +C19H15N5O3S,train,16 +C19H15N5OS,train,13 +C19H15N7S,train,10 +C19H15NO2,train,8 +C19H15NO3S,train,21 +C19H15NO4S,train,5 +C19H15NO6,train,16 +C19H15NOS,train,8 +C19H16BrFN6O2,train,16 +C19H16BrN3O2,train,26 +C19H16BrN3O2S,train,17 +C19H16BrN3O3S,train,10 +C19H16BrN5O3S,train,10 +C19H16BrN5OS,train,5 +C19H16BrNO2,train,8 +C19H16BrNO4S,train,5 +C19H16Cl2N2O3S,train,32 +C19H16Cl2N4OS,train,5 +C19H16Cl2O5,train,8 +C19H16ClFN2O,train,8 +C19H16ClFN2O3S,train,5 +C19H16ClN3O,train,21 +C19H16ClN3O3,train,8 +C19H16ClN3O3S,train,14 +C19H16ClN3O5,train,5 +C19H16ClN3OS,train,15 +C19H16ClN5,train,21 +C19H16ClN5O2,train,2 +C19H16ClN5O2S,train,13 +C19H16ClN5OS,train,10 +C19H16ClN5OS2,train,10 +C19H16ClNO,train,7 +C19H16ClNO2,train,31 +C19H16ClNO3,train,57 +C19H16ClNO4,train,26 +C19H16ClNO4S,train,21 +C19H16F2N2O,train,16 +C19H16F2N2O3,train,5 +C19H16F2N2O5S,train,5 +C19H16F2N4O3,train,23 +C19H16F2N6O2,train,26 +C19H16F3N3O2,train,5 +C19H16F3N3O3,train,21 +C19H16F3N3O4S,train,40 +C19H16F3N3OS,train,26 +C19H16F4N2O4,train,16 +C19H16F4N4O,train,11 +C19H16FN3O,train,10 +C19H16FN3O2,train,44 +C19H16FN5,train,19 +C19H16FNO2,train,33 +C19H16FNO4S2,train,5 +C19H16N2,train,8 +C19H16N2O2,train,92 +C19H16N2O2S,train,56 +C19H16N2O2S2,train,8 +C19H16N2O3,train,101 +C19H16N2O3S2,train,8 +C19H16N2O5,train,90 +C19H16N2O5S2,train,16 +C19H16N2OS,train,48 +C19H16N4,train,47 +C19H16N4O,train,37 +C19H16N4O2,train,83 +C19H16N4O2S,train,10 +C19H16N4O2S2,train,10 +C19H16N4O3,train,73 +C19H16N4O4,train,20 +C19H16N6O,train,53 +C19H16N6O2,train,13 +C19H16N6O4S,train,10 +C19H16N6OS,train,13 +C19H16N8O,train,26 +C19H16O3S,train,9 +C19H16O5,train,8 +C19H16O6,train,14 +C19H16O7,train,8 +C19H17BClN3O3,train,10 +C19H17BrClN3O3,train,10 +C19H17BrClN5O2S,train,16 +C19H17BrN2O2,train,23 +C19H17BrN2O3,train,15 +C19H17BrN2O5,train,22 +C19H17BrN4S,train,12 +C19H17BrN6O2,train,10 +C19H17BrO4,train,8 +C19H17Cl2FN6O,train,11 +C19H17Cl2N3O,train,11 +C19H17Cl2N3O2S,train,47 +C19H17Cl2N3O3,train,5 +C19H17Cl2N3O3S,train,13 +C19H17Cl2N3O5S,train,58 +C19H17Cl2N5O3,train,10 +C19H17Cl2N5O3S2,train,4 +C19H17Cl3N4O3,train,13 +C19H17ClF2N2O3,train,5 +C19H17ClF3N5O,train,8 +C19H17ClFN3O,train,8 +C19H17ClFN3O3,train,5 +C19H17ClFN3S,train,1 +C19H17ClFN5S,train,26 +C19H17ClN2O,train,25 +C19H17ClN2O2,train,85 +C19H17ClN2O2S,train,16 +C19H17ClN2O3,train,36 +C19H17ClN2O3S,train,26 +C19H17ClN2O4,train,96 +C19H17ClN2O4S2,train,13 +C19H17ClN2O5,train,13 +C19H17ClN4O2S,train,23 +C19H17ClN4O4S,train,12 +C19H17ClN4O5S,train,8 +C19H17ClN4OS,train,5 +C19H17ClN6O2,train,26 +C19H17ClO5,train,8 +C19H17F2N3O,train,8 +C19H17F2N3O3,train,15 +C19H17F2N3O5,train,36 +C19H17F3N2O3,train,8 +C19H17F3N2O4S,train,27 +C19H17F3N4O2,train,18 +C19H17F3N4O3S,train,26 +C19H17F3N4O4,train,32 +C19H17F3N4O4S,train,10 +C19H17F3N4O5,train,27 +C19H17F3N4OS,train,17 +C19H17F3N8,train,13 +C19H17F4N5O,train,18 +C19H17F6N7O,train,65 +C19H17FN2O,train,26 +C19H17FN2O2,train,32 +C19H17FN2O2S,train,8 +C19H17FN2O3,train,14 +C19H17FN2O3S,train,25 +C19H17FN2O4,train,15 +C19H17FN2O4S,train,34 +C19H17FN2OS,train,13 +C19H17FN2S,train,6 +C19H17FN6O2S,train,27 +C19H17FN8O2,train,13 +C19H17N3O,train,78 +C19H17N3O3,train,89 +C19H17N3O3S,train,5 +C19H17N3O4S,train,8 +C19H17N3O5,train,10 +C19H17N3O5S,train,23 +C19H17N3O6,train,10 +C19H17N3O6S2,train,13 +C19H17N3OS,train,20 +C19H17N5O,train,124 +C19H17N5O2,train,110 +C19H17N5O2S,train,18 +C19H17N5O3,train,33 +C19H17N5O3S2,train,10 +C19H17N5O4S,train,5 +C19H17N7O2,train,5 +C19H17N7O3,train,10 +C19H17NO2S,train,13 +C19H17NO3,train,94 +C19H17NO3S,train,49 +C19H17NO4,train,120 +C19H17NO4S,train,5 +C19H17NO4S2,train,18 +C19H17NO5,train,43 +C19H17NO5S,train,14 +C19H17NO7,train,37 +C19H17NOS,train,26 +C19H18BrClN2O3,train,5 +C19H18BrClN6O,train,10 +C19H18BrIN4O2,train,18 +C19H18BrN3O,train,5 +C19H18BrNO2S,train,5 +C19H18BrNO3S,train,5 +C19H18Cl2N2O2,train,10 +C19H18Cl2N2O3,train,18 +C19H18Cl2N4OS,train,18 +C19H18Cl3N3O,train,6 +C19H18ClF2N3O3,train,25 +C19H18ClF2N7O,train,15 +C19H18ClF4N3O5S,train,13 +C19H18ClFN2O2,train,4 +C19H18ClFN2O3,train,45 +C19H18ClN3O,train,84 +C19H18ClN3O2S,train,13 +C19H18ClN3O3,train,25 +C19H18ClN3O5S,train,69 +C19H18ClN5O,train,10 +C19H18ClN5O2S,train,13 +C19H18ClN5OS,train,8 +C19H18ClNO,train,18 +C19H18ClNO2,train,23 +C19H18ClNO4S2,train,26 +C19H18F2N2O2,train,13 +C19H18F2N4O,train,31 +C19H18F2N4O2S,train,23 +C19H18F3N3O,train,16 +C19H18F3N3O2,train,32 +C19H18F3N3O3,train,26 +C19H18F3N3O3S,train,21 +C19H18F3N3O4S2,train,6 +C19H18F3N3O6,train,18 +C19H18F3N3OS,train,8 +C19H18F3N5O2,train,54 +C19H18F3N5O2S,train,13 +C19H18F3N5OS,train,8 +C19H18F3N7O,train,8 +C19H18F3N7O2,train,21 +C19H18F3NO2,train,18 +C19H18F3NO3,train,47 +C19H18F4N2O3S,train,14 +C19H18F5N3O2S,train,5 +C19H18F6N4O3,train,5 +C19H18FN3O,train,131 +C19H18FN3O2,train,114 +C19H18FN3O3,train,13 +C19H18FN3O4S,train,16 +C19H18FN3O5S,train,34 +C19H18FN5O,train,18 +C19H18FN5O2,train,10 +C19H18FN5O3,train,25 +C19H18FN7O2,train,5 +C19H18FNO2,train,37 +C19H18FNO2S,train,27 +C19H18FNO3,train,10 +C19H18FNO4,train,8 +C19H18N10O,train,13 +C19H18N2O,train,13 +C19H18N2O2,train,160 +C19H18N2O2S,train,118 +C19H18N2O3,train,255 +C19H18N2O3S2,train,5 +C19H18N2O4,train,176 +C19H18N2O4S,train,42 +C19H18N2O5,train,35 +C19H18N2O5S,train,31 +C19H18N2O5S2,train,10 +C19H18N2O6,train,10 +C19H18N2S,train,4 +C19H18N4O,train,143 +C19H18N4O2,train,177 +C19H18N4O2S,train,23 +C19H18N4O2S2,train,13 +C19H18N4O3,train,147 +C19H18N4O3S3,train,13 +C19H18N4O7,train,13 +C19H18N4OS,train,24 +C19H18N4S,train,20 +C19H18N6,train,85 +C19H18N6O,train,90 +C19H18N6O2,train,22 +C19H18N6O2S,train,13 +C19H18N6O5S3,train,16 +C19H18N8O,train,15 +C19H18N9O5S2+,train,13 +C19H18NO4+,train,8 +C19H18O10,train,23 +C19H18O11,train,43 +C19H18O4,train,87 +C19H18O5,train,10 +C19H18O6,train,70 +C19H18O7,train,52 +C19H18O8,train,65 +C19H18O9,train,23 +C19H19BrN4,train,18 +C19H19BrN4O2,train,18 +C19H19Cl2FN2O3S,train,18 +C19H19Cl2N3O2S,train,10 +C19H19Cl2N9O3,train,17 +C19H19ClFN3O2,train,31 +C19H19ClFN3O5S,train,5 +C19H19ClFN5O,train,21 +C19H19ClFN5O3,train,8 +C19H19ClN2,train,16 +C19H19ClN2O,train,13 +C19H19ClN2O2,train,89 +C19H19ClN2O3,train,23 +C19H19ClN2O4,train,38 +C19H19ClN4,train,24 +C19H19ClN4O2,train,17 +C19H19ClN4O2S,train,8 +C19H19ClN4O3S,train,30 +C19H19ClN4OS,train,25 +C19H19ClN6O,train,19 +C19H19ClN6O2,train,64 +C19H19ClN6O4S,train,10 +C19H19F2N3O2,train,40 +C19H19F2N3O2S,train,14 +C19H19F2N3O3S2,train,20 +C19H19F3N4O3,train,29 +C19H19F3N6O2,train,8 +C19H19F3N6O2S,train,26 +C19H19F3N6O3,train,38 +C19H19F4N3O,train,8 +C19H19F4NO3,train,6 +C19H19FN2O,train,8 +C19H19FN2O2S2,train,13 +C19H19FN2O3,train,80 +C19H19FN2O5S,train,5 +C19H19FN2OS,train,5 +C19H19FN4O,train,21 +C19H19FN4O2,train,37 +C19H19FN4O3,train,38 +C19H19FN4O5S,train,29 +C19H19IN2O4,train,18 +C19H19N,train,26 +C19H19N2O6+,train,8 +C19H19N3,train,13 +C19H19N3O2,train,416 +C19H19N3O2S,train,51 +C19H19N3O2S2,train,8 +C19H19N3O3S,train,92 +C19H19N3O3S2,train,17 +C19H19N3O4S,train,141 +C19H19N3O5S,train,34 +C19H19N3O6,train,29 +C19H19N3O6S,train,18 +C19H19N3OS,train,139 +C19H19N3OS2,train,13 +C19H19N3S,train,6 +C19H19N5,train,26 +C19H19N5O,train,140 +C19H19N5O2,train,184 +C19H19N5O2S,train,8 +C19H19N5O2S2,train,5 +C19H19N5O3,train,18 +C19H19N5O3S,train,27 +C19H19N5O4,train,13 +C19H19N5S,train,55 +C19H19N7,train,42 +C19H19N7O2,train,16 +C19H19N7O2S3,train,13 +C19H19N7O6,train,26 +C19H19NO,train,5 +C19H19NO2S,train,38 +C19H19NO3,train,118 +C19H19NO3S,train,98 +C19H19NO3S2,train,23 +C19H19NO4,train,175 +C19H19NO5,train,98 +C19H19NO6,train,15 +C19H19NO6S,train,18 +C19H19NOS,train,24 +C19H19NS,train,16 +C19H20Br2N2O3,train,6 +C19H20BrF3N4O,train,15 +C19H20BrN2O4P,train,20 +C19H20BrN3O2,train,10 +C19H20BrN5O,train,5 +C19H20BrN5O2,train,10 +C19H20BrNO,train,5 +C19H20Cl2N2O2,train,8 +C19H20Cl2N2O4S,train,5 +C19H20Cl2N4O4S,train,15 +C19H20Cl2N4O5,train,13 +C19H20Cl2N6O2S2,train,13 +C19H20ClN3,train,16 +C19H20ClN3O2,train,8 +C19H20ClN3O3S2,train,5 +C19H20ClN3O4,train,8 +C19H20ClN3O4S,train,5 +C19H20ClN3O5S,train,10 +C19H20ClN5O,train,8 +C19H20ClN5O3S,train,5 +C19H20ClN7O,train,18 +C19H20ClN7O2,train,23 +C19H20ClNO,train,8 +C19H20ClNO2,train,15 +C19H20ClNO3,train,13 +C19H20ClNO3S,train,5 +C19H20ClNO3S2,train,5 +C19H20ClNO4,train,31 +C19H20ClNO6S,train,8 +C19H20F2N2O2,train,77 +C19H20F2N2O4,train,16 +C19H20F2N4O,train,21 +C19H20F2N4O2,train,13 +C19H20F2N4O3,train,16 +C19H20F2N4O4,train,40 +C19H20F2N6O2S,train,5 +C19H20F3IN2O5S,train,15 +C19H20F3N3O,train,5 +C19H20F3N3O2,train,24 +C19H20F3N3O3,train,42 +C19H20F3N5,train,13 +C19H20F3N5O2,train,6 +C19H20F3N5O3,train,8 +C19H20F3N7O2,train,5 +C19H20F3NO2,train,16 +C19H20F4N4O2S,train,19 +C19H20FN3O2,train,66 +C19H20FN3O2S,train,25 +C19H20FN3O3,train,46 +C19H20FN3O3S,train,8 +C19H20FN3OS,train,8 +C19H20FN5,train,24 +C19H20FN5O,train,24 +C19H20FN5O2S,train,5 +C19H20FN5O3,train,9 +C19H20FN7O,train,13 +C19H20FNO2,train,16 +C19H20FNO2S,train,5 +C19H20FNO4,train,16 +C19H20FNOS,train,5 +C19H20IN3O5,train,10 +C19H20N2,train,21 +C19H20N2O2,train,302 +C19H20N2O2S2,train,29 +C19H20N2O3,train,362 +C19H20N2O3S,train,74 +C19H20N2O4,train,337 +C19H20N2O4S,train,58 +C19H20N2O4S3,train,12 +C19H20N2O5,train,23 +C19H20N2O5S2,train,18 +C19H20N2OS,train,68 +C19H20N2OS2,train,13 +C19H20N2S,train,15 +C19H20N4,train,43 +C19H20N4O,train,342 +C19H20N4O2,train,240 +C19H20N4O2S,train,31 +C19H20N4O2S2,train,8 +C19H20N4O3,train,90 +C19H20N4O3S,train,34 +C19H20N4O4,train,5 +C19H20N4O4S,train,50 +C19H20N4O5S,train,12 +C19H20N4O5S2,train,5 +C19H20N4OS,train,38 +C19H20N4S,train,8 +C19H20N6,train,21 +C19H20N6O,train,48 +C19H20N6O2,train,5 +C19H20N6O2S,train,22 +C19H20N6O3,train,21 +C19H20N6O4S,train,5 +C19H20N6OS,train,15 +C19H20N8S2,train,8 +C19H20O10,train,31 +C19H20O4,train,28 +C19H20O5,train,98 +C19H20O9,train,10 +C19H21Br2N3O,train,5 +C19H21BrN2O3S,train,22 +C19H21BrN4O2S,train,9 +C19H21BrN4O3,train,18 +C19H21BrN6O2,train,8 +C19H21Cl2N7O2,train,13 +C19H21ClF2N4O2,train,20 +C19H21ClF3N5O2,train,21 +C19H21ClFN3O2,train,23 +C19H21ClFN3O3S,train,8 +C19H21ClN2O,train,27 +C19H21ClN2O2S,train,10 +C19H21ClN2O3S,train,21 +C19H21ClN2O3S2,train,18 +C19H21ClN2O4S,train,13 +C19H21ClN2OS,train,8 +C19H21ClN4,train,34 +C19H21ClN4O2,train,46 +C19H21ClN4O2S,train,16 +C19H21ClN4O3,train,8 +C19H21ClN4O3S3,train,8 +C19H21ClN4O5,train,6 +C19H21ClN6,train,8 +C19H21ClN6O2,train,5 +C19H21ClN6O3S,train,14 +C19H21ClN6OS,train,8 +C19H21F2N3O,train,8 +C19H21F2N3O2,train,8 +C19H21F2N3O2S,train,8 +C19H21F2N7O2,train,5 +C19H21F3N2O,train,8 +C19H21F3N4O2S,train,21 +C19H21F3N4O3,train,23 +C19H21F3N4O3S,train,26 +C19H21F4N5O3,train,23 +C19H21FN2O,train,8 +C19H21FN2O2,train,95 +C19H21FN2O3,train,21 +C19H21FN2O3S,train,36 +C19H21FN2O4S,train,24 +C19H21FN2O6S,train,16 +C19H21FN4,train,21 +C19H21FN4O,train,31 +C19H21FN4O3,train,41 +C19H21FN4O3S,train,29 +C19H21FN6O2S,train,16 +C19H21N2+,train,8 +C19H21N3O,train,205 +C19H21N3O2,train,418 +C19H21N3O2S,train,62 +C19H21N3O3,train,256 +C19H21N3O3S,train,40 +C19H21N3O3S2,train,5 +C19H21N3O4S,train,15 +C19H21N3O5,train,36 +C19H21N3O5S,train,26 +C19H21N3O5S2,train,17 +C19H21N3OS,train,174 +C19H21N3S,train,17 +C19H21N5O,train,280 +C19H21N5O2,train,190 +C19H21N5O2S,train,21 +C19H21N5O2S2,train,16 +C19H21N5O3,train,79 +C19H21N5O3S,train,13 +C19H21N5O4,train,37 +C19H21N5O4S,train,33 +C19H21N5OS,train,26 +C19H21N5S,train,8 +C19H21N7,train,5 +C19H21N7O3,train,23 +C19H21N9O,train,21 +C19H21NO,train,24 +C19H21NO3S,train,28 +C19H21NO4,train,146 +C19H21NO4S,train,5 +C19H21NO5,train,63 +C19H21NO6,train,10 +C19H21NOS,train,18 +C19H21NS,train,16 +C19H22BrClN4O2S,train,13 +C19H22BrN3O2,train,5 +C19H22BrN3O3,train,8 +C19H22BrN3O4,train,5 +C19H22BrN5O2,train,16 +C19H22BrNO4,train,14 +C19H22Cl2N2O3,train,9 +C19H22Cl2N2O4,train,18 +C19H22Cl2N4O2,train,28 +C19H22ClFN4O,train,8 +C19H22ClFN4O2S,train,15 +C19H22ClFN4O2S2,train,18 +C19H22ClN3O2,train,31 +C19H22ClN3O2S,train,16 +C19H22ClN3O3,train,19 +C19H22ClN3O4S,train,8 +C19H22ClN5O,train,37 +C19H22ClN5O2,train,5 +C19H22ClN5OS,train,8 +C19H22ClN7O3,train,5 +C19H22ClNO2,train,16 +C19H22ClNO3,train,10 +C19H22F2N2O3S,train,15 +C19H22F2N4O3,train,29 +C19H22F3N3O3S,train,13 +C19H22F3N3O4,train,8 +C19H22F3N5O,train,8 +C19H22F3N5O2S,train,18 +C19H22F3N5O3,train,25 +C19H22F5N5O,train,11 +C19H22FN3O,train,24 +C19H22FN3O2,train,57 +C19H22FN3O3,train,24 +C19H22FN3O3S,train,21 +C19H22FN3O3S2,train,46 +C19H22FN3O4,train,31 +C19H22FN3O5,train,13 +C19H22FN3O5S,train,8 +C19H22FN5O,train,22 +C19H22FN5O2,train,38 +C19H22FN7O,train,16 +C19H22FNO2,train,20 +C19H22FNO2S,train,21 +C19H22FNO3,train,36 +C19H22FNOS,train,10 +C19H22N2,train,16 +C19H22N2O,train,66 +C19H22N2O2,train,260 +C19H22N2O3,train,159 +C19H22N2O3S,train,2 +C19H22N2O3S2,train,35 +C19H22N2O3S3,train,5 +C19H22N2O4,train,103 +C19H22N2O5,train,20 +C19H22N2O5S,train,53 +C19H22N2O5S2,train,34 +C19H22N2O8,train,8 +C19H22N2O9,train,20 +C19H22N2OS,train,87 +C19H22N2S,train,13 +C19H22N4O,train,218 +C19H22N4O2,train,350 +C19H22N4O2S,train,82 +C19H22N4O3,train,61 +C19H22N4O3S,train,60 +C19H22N4O3S2,train,8 +C19H22N4O4,train,143 +C19H22N4O4S,train,38 +C19H22N4O4S2,train,5 +C19H22N4O5,train,10 +C19H22N4O5S,train,33 +C19H22N4O6S,train,16 +C19H22N4OS,train,21 +C19H22N6O,train,74 +C19H22N6O2S,train,8 +C19H22N6O3,train,47 +C19H22N6O3S,train,10 +C19H22N6O4S,train,15 +C19H22N6OS,train,22 +C19H22N8O,train,41 +C19H22N8O6S2,train,10 +C19H22NO4S2+,train,13 +C19H22O10,train,28 +C19H22O2,train,5 +C19H22O3S,train,8 +C19H22O5,train,56 +C19H22O6,train,85 +C19H22O7,train,18 +C19H22O7S,train,10 +C19H22O8,train,30 +C19H23BrFN3O3,train,19 +C19H23BrN2O4,train,5 +C19H23BrN4O2,train,18 +C19H23BrN4O3,train,9 +C19H23Cl2N3O2,train,18 +C19H23ClF3NO3,train,15 +C19H23ClFN3O2S,train,16 +C19H23ClN2,train,21 +C19H23ClN2O,train,16 +C19H23ClN2O2,train,31 +C19H23ClN2O3S,train,5 +C19H23ClN2O4S,train,8 +C19H23ClN2O4S2,train,13 +C19H23ClN4O2,train,8 +C19H23ClN4O2S2,train,17 +C19H23ClN4O3,train,29 +C19H23ClN4O3S,train,40 +C19H23ClN6O,train,8 +C19H23ClN6O2,train,21 +C19H23ClO4,train,5 +C19H23F3N2O5S,train,5 +C19H23F3N4O,train,22 +C19H23F3N4O3,train,21 +C19H23F3O2,train,15 +C19H23FN2O,train,26 +C19H23FN2O3S,train,21 +C19H23FN2O3S2,train,19 +C19H23FN2O4,train,8 +C19H23FN2O4S,train,8 +C19H23FN4O,train,29 +C19H23FN4O2,train,16 +C19H23FN4O3,train,5 +C19H23FN4O4S,train,5 +C19H23FN4O5S,train,16 +C19H23FN6O,train,32 +C19H23N3O,train,200 +C19H23N3O2S,train,43 +C19H23N3O3,train,392 +C19H23N3O3S,train,92 +C19H23N3O4,train,78 +C19H23N3O4S,train,18 +C19H23N3O6S,train,8 +C19H23N3O6S2,train,22 +C19H23N3O7,train,28 +C19H23N3OS,train,54 +C19H23N4O6PS,train,28 +C19H23N5,train,62 +C19H23N5O,train,249 +C19H23N5O2S,train,5 +C19H23N5O3,train,96 +C19H23N5O3S,train,13 +C19H23N5O4,train,29 +C19H23N5OS,train,13 +C19H23N5S,train,8 +C19H23N7,train,28 +C19H23N7O,train,60 +C19H23N7O2,train,18 +C19H23N9O,train,6 +C19H23NO,train,40 +C19H23NO2,train,24 +C19H23NO2S,train,94 +C19H23NO3S3,train,5 +C19H23NO4,train,107 +C19H23NO4S,train,39 +C19H23NO5,train,10 +C19H23NO6S,train,18 +C19H23NOS,train,40 +C19H23O10PS,train,21 +C19H24BrN3O,train,8 +C19H24BrN3O3S,train,14 +C19H24BrN3O4,train,14 +C19H24Cl2N2O4S,train,13 +C19H24Cl2N4O4,train,18 +C19H24ClN3O,train,5 +C19H24ClN3O4,train,8 +C19H24ClN3O5S,train,5 +C19H24ClNO4S,train,5 +C19H24F2N4O,train,13 +C19H24F3N3O3,train,44 +C19H24FN3O2,train,61 +C19H24FN3O3S,train,8 +C19H24FN5O,train,8 +C19H24FN5O2,train,8 +C19H24FN5O3,train,16 +C19H24FNO2,train,5 +C19H24FNO4S,train,8 +C19H24N2,train,16 +C19H24N2O2,train,85 +C19H24N2O3,train,304 +C19H24N2O3S,train,13 +C19H24N2O3S2,train,10 +C19H24N2O4,train,133 +C19H24N2O4S2,train,34 +C19H24N2O5,train,21 +C19H24N2O5S,train,64 +C19H24N2OS,train,88 +C19H24N4O,train,239 +C19H24N4O2,train,596 +C19H24N4O2S,train,59 +C19H24N4O3S,train,49 +C19H24N4O4,train,81 +C19H24N4O4S,train,33 +C19H24N4O5,train,84 +C19H24N4O5S,train,16 +C19H24N4O5S2,train,13 +C19H24N4OS,train,60 +C19H24N4S,train,42 +C19H24N6,train,59 +C19H24N6O,train,18 +C19H24N6O2,train,47 +C19H24N6O3,train,22 +C19H24N6OS,train,24 +C19H24N6OS2,train,8 +C19H24N6S,train,6 +C19H24N8,train,8 +C19H24N8O,train,27 +C19H24NO3+,train,16 +C19H24O10,train,20 +C19H24O13,train,13 +C19H24O3,train,14 +C19H24O4,train,49 +C19H24O4S,train,4 +C19H24O5,train,51 +C19H24O6,train,67 +C19H24O7,train,24 +C19H24O8,train,26 +C19H24O8S,train,18 +C19H24O9,train,13 +C19H25BrN4O2S,train,9 +C19H25ClN2O2,train,16 +C19H25ClN4O2,train,8 +C19H25ClN4O3S,train,10 +C19H25ClO6,train,5 +C19H25F3N2O2,train,32 +C19H25F3N4O3,train,8 +C19H25FN2O2,train,24 +C19H25FN2O3,train,45 +C19H25FN4O2,train,26 +C19H25N3O,train,95 +C19H25N3O2,train,259 +C19H25N3O2S,train,32 +C19H25N3O3,train,207 +C19H25N3O4,train,73 +C19H25N3O4S,train,15 +C19H25N3O5,train,47 +C19H25N3OS,train,93 +C19H25N3OS2,train,8 +C19H25N5,train,8 +C19H25N5O,train,135 +C19H25N5O2,train,82 +C19H25N5O2S,train,6 +C19H25N5O3,train,48 +C19H25N5O3S,train,29 +C19H25N5O4,train,50 +C19H25N5OS2,train,21 +C19H25N6O5S2+,train,15 +C19H25N7O,train,16 +C19H25N7O2,train,24 +C19H25N7O2S,train,5 +C19H25N7O3S,train,13 +C19H25NO10,train,10 +C19H25NO2S,train,8 +C19H25NO4,train,43 +C19H25NO4S,train,8 +C19H25NO5,train,29 +C19H25NO7,train,10 +C19H25NOS,train,57 +C19H26Cl2N2O,train,8 +C19H26ClN3O2,train,43 +C19H26ClN3O4,train,18 +C19H26ClN5OS,train,10 +C19H26F2N2O2,train,5 +C19H26F2N4O5S,train,10 +C19H26F3N3O3,train,8 +C19H26FN3O,train,8 +C19H26FN3O3S,train,5 +C19H26FN5O,train,25 +C19H26FNO5,train,5 +C19H26N2O2S,train,85 +C19H26N2O3,train,175 +C19H26N2O3S,train,6 +C19H26N2O4,train,80 +C19H26N2O4S2,train,8 +C19H26N2O4S3,train,5 +C19H26N2O5S2,train,5 +C19H26N2O6,train,5 +C19H26N2O7S2,train,13 +C19H26N2OS,train,19 +C19H26N2OS2,train,8 +C19H26N2S,train,16 +C19H26N4,train,15 +C19H26N4O,train,225 +C19H26N4O2,train,342 +C19H26N4O3,train,45 +C19H26N4O3S,train,53 +C19H26N4O3S2,train,8 +C19H26N4O4,train,43 +C19H26N4O4S2,train,8 +C19H26N4OS,train,12 +C19H26N6O,train,69 +C19H26N6O2,train,126 +C19H26N6O4,train,26 +C19H26N8,train,8 +C19H26N8O,train,23 +C19H26N8S,train,13 +C19H26O11,train,33 +C19H26O12,train,66 +C19H26O12S,train,10 +C19H26O13,train,5 +C19H26O2,train,5 +C19H26O3,train,5 +C19H26O3S,train,5 +C19H26O8,train,5 +C19H27BrN4O,train,5 +C19H27Cl2N3O,train,9 +C19H27ClN2,train,16 +C19H27ClN2O3,train,8 +C19H27ClN2O4S,train,26 +C19H27ClN2O5,train,40 +C19H27ClN4O3,train,18 +C19H27ClO6,train,10 +C19H27F2NO2,train,16 +C19H27F3N4O2,train,8 +C19H27FN2O2,train,13 +C19H27FN4O3,train,58 +C19H27N3O2,train,181 +C19H27N3O3S,train,8 +C19H27N3O3S2,train,5 +C19H27N3O4,train,44 +C19H27N3O4S,train,72 +C19H27N3O5S,train,31 +C19H27N3O5S2,train,32 +C19H27N3O6,train,13 +C19H27N3OS,train,24 +C19H27N3S,train,16 +C19H27N5,train,40 +C19H27N5O,train,94 +C19H27N5O2,train,60 +C19H27N5O2S,train,8 +C19H27N5O4,train,59 +C19H27N5OS,train,24 +C19H27N7O2,train,25 +C19H27NO12,train,10 +C19H27NO2,train,13 +C19H27NO3,train,132 +C19H27NO3S,train,21 +C19H27NO4,train,50 +C19H27NO4S,train,5 +C19H27NO6,train,24 +C19H27NOSi,train,5 +C19H28Cl2N4O2,train,6 +C19H28ClFN2O2S,train,8 +C19H28F3N3O3,train,8 +C19H28FN3O2,train,16 +C19H28FN3O3,train,11 +C19H28N2,train,5 +C19H28N2O,train,52 +C19H28N2O2,train,60 +C19H28N2O3,train,85 +C19H28N2O3S,train,49 +C19H28N2O3S2,train,5 +C19H28N2O4S,train,30 +C19H28N2O6,train,25 +C19H28N2OS,train,5 +C19H28N4O,train,32 +C19H28N4O3,train,20 +C19H28N4O4,train,32 +C19H28N4O5S,train,5 +C19H28N4O6S2,train,8 +C19H28N4OS,train,7 +C19H28N6O,train,14 +C19H28N6O2,train,21 +C19H28N6O3,train,15 +C19H28N6O3S,train,5 +C19H28N6S,train,8 +C19H28N8O2,train,20 +C19H28NO3+,train,16 +C19H28O10,train,82 +C19H28O12,train,50 +C19H28O3,train,13 +C19H28O5,train,5 +C19H28O5S,train,5 +C19H28O6,train,10 +C19H28O7,train,5 +C19H29N3O,train,13 +C19H29N3O2,train,130 +C19H29N3O3,train,62 +C19H29N3O4,train,21 +C19H29N3O4S,train,16 +C19H29N3OS,train,28 +C19H29N5O,train,21 +C19H29N5O2,train,51 +C19H29N5O3,train,29 +C19H29N7,train,8 +C19H29N7O,train,8 +C19H29N7O2,train,8 +C19H29NO,train,16 +C19H29NO2,train,13 +C19H29NO3,train,29 +C19H29NO4,train,8 +C19H30F2N4O,train,23 +C19H30F3NO3,train,8 +C19H30FN3O,train,8 +C19H30N10O2,train,16 +C19H30N2O2,train,29 +C19H30N2O2S,train,10 +C19H30N2O3,train,15 +C19H30N2O3S2,train,5 +C19H30N2OS,train,8 +C19H30N4O2S,train,5 +C19H30N4O3S,train,8 +C19H30N4O4,train,26 +C19H30N5O10P,train,32 +C19H30N6,train,8 +C19H30N6O2S,train,10 +C19H30N8O,train,8 +C19H30O4,train,15 +C19H30O5,train,29 +C19H30O6,train,6 +C19H30O7,train,5 +C19H30O8,train,51 +C19H30O9,train,34 +C19H31N3O2,train,58 +C19H31N3O3,train,15 +C19H31N3O4,train,27 +C19H31N3O4S,train,25 +C19H31N5O,train,8 +C19H31N5O2,train,73 +C19H31N5O3,train,8 +C19H31N5O5,train,8 +C19H31N5OS,train,13 +C19H31N7,train,8 +C19H31NO2Si,train,5 +C19H31NO3,train,8 +C19H31NO6S,train,5 +C19H32N2O,train,23 +C19H32N2O5,train,29 +C19H32N4O,train,8 +C19H32N4O2,train,8 +C19H32N4O3,train,8 +C19H32N4O3S,train,10 +C19H32N6O3,train,18 +C19H32N8O5,train,10 +C19H32O6,train,24 +C19H32O7,train,36 +C19H32O8,train,39 +C19H33BrN2O,train,5 +C19H33N3O5,train,9 +C19H33N5O,train,8 +C19H33N5O2S,train,22 +C19H33N7O,train,13 +C19H33NO2,train,29 +C19H34N2O4S,train,14 +C19H34N4O2,train,8 +C19H34O10,train,21 +C19H34O7,train,5 +C19H34O8,train,21 +C19H34O9,train,29 +C19H35N,train,8 +C19H35N3O,train,8 +C19H35N3O2,train,8 +C19H35N3O5,train,21 +C19H35NO2,train,16 +C19H36N2O3,train,17 +C19H36N4O3,train,13 +C19H36O10,train,13 +C19H36O11,train,16 +C19H36O5,train,19 +C19H36O8,train,5 +C19H37N5O7,train,15 +C19H38N2O,train,5 +C19H38N2O3,train,8 +C19H38NO4+,train,16 +C19H38O2,train,10 +C19H39NO,train,5 +C19H9Cl2F2N3OS,train,9 +C20H11Cl2NO4,train,5 +C20H11ClFNO3,train,13 +C20H11IO5,train,8 +C20H11N5O3S,train,16 +C20H11N5OS,train,10 +C20H12Cl2N2O4S,train,5 +C20H12FN5OS,train,10 +C20H12N2O3,train,5 +C20H12N2O4,train,49 +C20H12N2OS4,train,3 +C20H12O4,train,10 +C20H12O5,train,42 +C20H12O7,train,13 +C20H13Cl2F2N3O5S,train,16 +C20H13ClF2N4O4S,train,13 +C20H13ClF3N3O3S,train,4 +C20H13ClFN3O2S,train,14 +C20H13ClN2O2S,train,5 +C20H13F2N3,train,11 +C20H13F3N4O3,train,21 +C20H13F6N3O2S,train,10 +C20H13F6NO4,train,5 +C20H13FN2O3S,train,13 +C20H13FN4O2,train,21 +C20H13FO6,train,8 +C20H13N3O3,train,5 +C20H13N5,train,10 +C20H13N5O,train,16 +C20H13NO5,train,43 +C20H14BrFN4O2,train,19 +C20H14BrFN6O2,train,10 +C20H14BrN3O3,train,18 +C20H14Cl2FN5O2S,train,17 +C20H14Cl2N2O2,train,5 +C20H14Cl2N2O4,train,5 +C20H14Cl3F6N3O3S,train,10 +C20H14ClFN4O3,train,8 +C20H14ClN3,train,10 +C20H14ClN3O,train,12 +C20H14ClN3O2,train,11 +C20H14ClNO2S,train,5 +C20H14ClNO5S,train,5 +C20H14F2N2O2,train,10 +C20H14F2N4O,train,13 +C20H14F3N3S,train,20 +C20H14F3N5O2S,train,20 +C20H14F3N7O,train,10 +C20H14F4N4O2S,train,9 +C20H14F4O5,train,8 +C20H14FN3O,train,9 +C20H14FNO2,train,8 +C20H14INO2,train,14 +C20H14N2O3S,train,5 +C20H14N2O6,train,10 +C20H14N4,train,5 +C20H14N4O2,train,5 +C20H14N4O2S,train,5 +C20H14NO4+,train,12 +C20H14O3,train,16 +C20H14O4,train,72 +C20H15BrN2O2S,train,5 +C20H15BrN2O5,train,14 +C20H15BrN4O,train,19 +C20H15BrN4O2,train,5 +C20H15BrN6O,train,23 +C20H15Cl2N5OS,train,15 +C20H15Cl3N2OS,train,13 +C20H15ClF2N2O2,train,24 +C20H15ClF3N3O,train,15 +C20H15ClFN3O2,train,5 +C20H15ClFN3O3S,train,18 +C20H15ClN2O2,train,15 +C20H15ClN4,train,27 +C20H15ClN4O,train,10 +C20H15ClN4O2S,train,5 +C20H15ClN6O2,train,5 +C20H15F2N3O4S,train,11 +C20H15F2NO,train,13 +C20H15F2NO2S,train,5 +C20H15F2NO4,train,5 +C20H15F3IN3O,train,11 +C20H15F3N2O5,train,16 +C20H15F3N4O2,train,34 +C20H15F3N4O3,train,13 +C20H15F3N4O3S,train,14 +C20H15F3N4O5,train,13 +C20H15F3N6O3,train,18 +C20H15F3N8,train,9 +C20H15FN2O2S,train,19 +C20H15FN2O3S,train,24 +C20H15FN2O5S,train,26 +C20H15FN4O2S,train,5 +C20H15N3O,train,40 +C20H15N3O2,train,69 +C20H15N3O3,train,14 +C20H15N3O7S2,train,31 +C20H15N3OS,train,29 +C20H15N5,train,25 +C20H15N5O2,train,50 +C20H15N5O3S2,train,13 +C20H15N6O11S2+,train,5 +C20H15NO3,train,38 +C20H16Br2N2O3S,train,14 +C20H16Br2O3,train,13 +C20H16BrF3N6O,train,17 +C20H16BrFN2O2,train,22 +C20H16BrN3O2,train,10 +C20H16Cl2F3N3O4S,train,15 +C20H16Cl2N2O2,train,18 +C20H16Cl2N2O3S,train,10 +C20H16ClFN4O2S,train,10 +C20H16ClFN4O3,train,8 +C20H16ClN3O5,train,5 +C20H16ClN5O,train,16 +C20H16ClN5O2,train,18 +C20H16ClN5O2S,train,5 +C20H16ClN5O3,train,26 +C20H16ClN7O2,train,16 +C20H16ClNO4S,train,5 +C20H16ClNO5,train,13 +C20H16F3N3O3,train,29 +C20H16F3N3O3S,train,5 +C20H16F4N4O3,train,13 +C20H16FN3O3S,train,10 +C20H16FN5O2,train,65 +C20H16FN5O3,train,13 +C20H16FN5O3S,train,12 +C20H16FNO2,train,5 +C20H16N2O,train,41 +C20H16N2O2S,train,47 +C20H16N2O4,train,47 +C20H16N2O4S,train,21 +C20H16N2O5,train,23 +C20H16N2O5S,train,21 +C20H16N2OS,train,9 +C20H16N4,train,10 +C20H16N4O,train,47 +C20H16N4O2,train,70 +C20H16N4O2S,train,26 +C20H16N4OS,train,5 +C20H16N4OS2,train,16 +C20H16N6O,train,20 +C20H16N6S,train,40 +C20H16N8Se,train,5 +C20H16NO4+,train,6 +C20H16O12,train,8 +C20H16O3,train,35 +C20H16O4,train,25 +C20H16O5,train,42 +C20H16O6,train,15 +C20H16O7,train,5 +C20H17BrN2O2,train,8 +C20H17BrN2O3,train,18 +C20H17BrN2O3S,train,10 +C20H17BrN4O2S,train,5 +C20H17BrN4O3,train,21 +C20H17BrN4O3S,train,13 +C20H17BrO5S,train,8 +C20H17Cl2NO4,train,18 +C20H17ClF2N4O2,train,11 +C20H17ClF3NO2,train,16 +C20H17ClF4N4O4S,train,13 +C20H17ClFN3O3,train,9 +C20H17ClN2O,train,5 +C20H17ClN2O3S,train,31 +C20H17ClN2O4,train,32 +C20H17ClN4O,train,8 +C20H17ClN4O3S,train,10 +C20H17ClN4O4S,train,18 +C20H17ClN6O3,train,5 +C20H17F2N3O2,train,15 +C20H17F2N3O3,train,28 +C20H17F2N3O3S2,train,12 +C20H17F2N5O,train,24 +C20H17F2N5O2,train,22 +C20H17F3N2O2S,train,8 +C20H17F3N2O3S,train,12 +C20H17F3N2O4,train,10 +C20H17F3N4O3,train,64 +C20H17F3N4OS,train,8 +C20H17F3O3,train,5 +C20H17FN2O,train,8 +C20H17FN2O2,train,5 +C20H17FN2O2S,train,8 +C20H17FN2O3,train,13 +C20H17FN2O4,train,21 +C20H17FN2O4S,train,17 +C20H17FN4O,train,5 +C20H17FN6,train,8 +C20H17FN6O,train,21 +C20H17FO3S,train,10 +C20H17IO4,train,8 +C20H17N3O,train,46 +C20H17N3O2,train,98 +C20H17N3O2S,train,21 +C20H17N3O2S2,train,10 +C20H17N3O3,train,14 +C20H17N3O3S2,train,5 +C20H17N3O4,train,5 +C20H17N3O4S,train,20 +C20H17N3O4S2,train,10 +C20H17N5O2,train,16 +C20H17N5O2S,train,18 +C20H17N5O4,train,10 +C20H17N5OS,train,55 +C20H17N5S2,train,4 +C20H17NO2,train,46 +C20H17NO3,train,46 +C20H17NO4,train,5 +C20H17NO6,train,16 +C20H18BN3O3,train,7 +C20H18BrN3O2S,train,13 +C20H18BrN3O3,train,25 +C20H18BrN3O3S,train,10 +C20H18BrN5O2,train,10 +C20H18BrNO4S2,train,5 +C20H18Cl2N2O2S,train,5 +C20H18Cl2N2O4,train,15 +C20H18Cl2N2O4S2,train,10 +C20H18Cl2N4O2,train,5 +C20H18Cl2N4O3,train,5 +C20H18ClN3O2,train,23 +C20H18ClN3O3S,train,17 +C20H18ClN3O3S2,train,13 +C20H18ClN3O4S,train,21 +C20H18ClN3O5,train,13 +C20H18ClN3O5S,train,5 +C20H18ClN3O6,train,13 +C20H18ClN5O2,train,13 +C20H18ClN5O4S,train,9 +C20H18ClN5OS,train,13 +C20H18ClNO2S,train,5 +C20H18ClNO3,train,5 +C20H18ClNO3S,train,8 +C20H18ClNO5S,train,10 +C20H18ClNO6,train,16 +C20H18ClNO6S2,train,13 +C20H18F2N2O3,train,10 +C20H18F2N2O4S2,train,17 +C20H18F2N4O,train,5 +C20H18F2N6O,train,8 +C20H18F3N3O2S,train,10 +C20H18F3N3O2S2,train,10 +C20H18F3N3O3,train,36 +C20H18F3N3O3S,train,5 +C20H18F3N3O4,train,33 +C20H18F3N5O2,train,73 +C20H18F3N5O4S,train,21 +C20H18F3N7,train,5 +C20H18FN3O,train,33 +C20H18FN3O2,train,8 +C20H18FN3O4S,train,5 +C20H18FN3O5S,train,10 +C20H18FN5O,train,4 +C20H18FN5O2,train,19 +C20H18FN5O3,train,40 +C20H18FN5O3S,train,10 +C20H18FN5OS,train,26 +C20H18FNO2,train,18 +C20H18FNO3S,train,25 +C20H18FNO4,train,18 +C20H18FNO5,train,5 +C20H18N2O,train,45 +C20H18N2O2S,train,6 +C20H18N2O3,train,143 +C20H18N2O3S,train,39 +C20H18N2O4,train,41 +C20H18N2O5,train,37 +C20H18N2O6S2,train,8 +C20H18N2OS,train,8 +C20H18N2S,train,14 +C20H18N4,train,27 +C20H18N4O2,train,130 +C20H18N4O2S,train,13 +C20H18N4O2S2,train,32 +C20H18N4O3,train,8 +C20H18N4O3S,train,13 +C20H18N4O3S2,train,28 +C20H18N4O4,train,38 +C20H18N4O5,train,13 +C20H18N4O5S,train,16 +C20H18N4S,train,28 +C20H18N6O,train,37 +C20H18N6O2,train,61 +C20H18N6O3,train,69 +C20H18NO4+,train,51 +C20H18O11,train,58 +C20H18O3,train,21 +C20H18O4,train,46 +C20H18O5,train,87 +C20H18O8,train,59 +C20H19BrN2O3,train,30 +C20H19BrN2O4,train,25 +C20H19BrN2O4S2,train,10 +C20H19BrN4O3,train,21 +C20H19BrN6O2,train,15 +C20H19ClF2N2O3,train,15 +C20H19ClF2N2O4,train,9 +C20H19ClFN5OS,train,5 +C20H19ClFNO4,train,20 +C20H19ClFNO5,train,8 +C20H19ClN2O,train,48 +C20H19ClN2O3,train,35 +C20H19ClN2O3S,train,10 +C20H19ClN4,train,5 +C20H19ClN4O3,train,16 +C20H19ClN4O3S,train,55 +C20H19ClN6O2,train,10 +C20H19ClN6O2S,train,16 +C20H19ClN6O3,train,24 +C20H19ClN8O,train,5 +C20H19F2N3O2,train,10 +C20H19F2N3O2S2,train,8 +C20H19F2N3O3,train,31 +C20H19F2N3O3S,train,8 +C20H19F2N3O5,train,98 +C20H19F2N5O2,train,16 +C20H19F2N5O3,train,20 +C20H19F2N5OS,train,13 +C20H19F3IN3O5,train,16 +C20H19F3N2O3,train,29 +C20H19F3N2O4,train,13 +C20H19F3N2O4S,train,8 +C20H19F3N4O2,train,8 +C20H19F3N4O3S2,train,18 +C20H19F3N4OS,train,16 +C20H19F3N6O,train,11 +C20H19F3N8O,train,13 +C20H19F4N3O2,train,32 +C20H19F5N2O,train,13 +C20H19F6N3O,train,27 +C20H19FN2O,train,16 +C20H19FN2O2,train,8 +C20H19FN2O5,train,16 +C20H19FN4O,train,15 +C20H19FN4O2,train,13 +C20H19FN4O3,train,23 +C20H19FN4O4,train,20 +C20H19FN4OS,train,37 +C20H19FN8O2,train,16 +C20H19IN2O2,train,8 +C20H19N3,train,18 +C20H19N3O2,train,195 +C20H19N3O2S,train,46 +C20H19N3O3,train,176 +C20H19N3O3S,train,34 +C20H19N3O4S,train,21 +C20H19N3O4S2,train,23 +C20H19N3O5,train,13 +C20H19N3O5S,train,13 +C20H19N3OS,train,28 +C20H19N3OS2,train,8 +C20H19N3S,train,8 +C20H19N4O3+,train,8 +C20H19N5,train,30 +C20H19N5O,train,58 +C20H19N5O2,train,5 +C20H19N5O3,train,50 +C20H19N5O3S,train,23 +C20H19N5O3S2,train,18 +C20H19N5O4S,train,15 +C20H19N5OS,train,21 +C20H19N7,train,5 +C20H19N7O,train,13 +C20H19N7O2,train,18 +C20H19NO2S,train,11 +C20H19NO3,train,190 +C20H19NO3S,train,11 +C20H19NO4,train,74 +C20H19NOS,train,28 +C20H20BrClN2O,train,5 +C20H20BrN3,train,5 +C20H20BrN3O2,train,25 +C20H20BrN3O2S,train,3 +C20H20BrN3O4,train,8 +C20H20BrN3O4S,train,50 +C20H20BrN5O2,train,10 +C20H20BrNO4,train,8 +C20H20Cl2N2O3,train,23 +C20H20Cl2N2O4,train,26 +C20H20Cl2N4OS,train,8 +C20H20ClF2N3O3S,train,8 +C20H20ClFN2O3S,train,13 +C20H20ClFN4O,train,23 +C20H20ClFN4O3,train,44 +C20H20ClFN4O3S2,train,13 +C20H20ClFN6O2,train,11 +C20H20ClN3,train,15 +C20H20ClN3O2S,train,29 +C20H20ClN3O3,train,5 +C20H20ClN3O3S,train,44 +C20H20ClN3O4S,train,8 +C20H20ClN3O6S,train,16 +C20H20ClN5O2,train,28 +C20H20ClN5O3,train,42 +C20H20ClN5OS,train,13 +C20H20ClNO2,train,34 +C20H20ClNO5S3,train,5 +C20H20F2N2O2,train,20 +C20H20F2N2O3S,train,12 +C20H20F2N2O4S,train,19 +C20H20F2N4O2,train,13 +C20H20F2N4O3S,train,8 +C20H20F2N4O4S,train,18 +C20H20F3N3O2,train,29 +C20H20F3N3O3,train,46 +C20H20F3N3O3S,train,9 +C20H20F3N5O2,train,45 +C20H20F3N7,train,5 +C20H20FN3O,train,46 +C20H20FN3O3,train,39 +C20H20FN5,train,8 +C20H20FN5O3,train,18 +C20H20FN5O3S,train,21 +C20H20FN5OS,train,16 +C20H20FN7O2,train,5 +C20H20FN7O3S,train,8 +C20H20FNO,train,16 +C20H20FNO2,train,5 +C20H20FNO3,train,18 +C20H20FNO3S,train,40 +C20H20FNO4,train,13 +C20H20N2O,train,100 +C20H20N2O2,train,312 +C20H20N2O2S,train,8 +C20H20N2O2S2,train,13 +C20H20N2O3S,train,53 +C20H20N2O4,train,106 +C20H20N2O5,train,15 +C20H20N2O5S,train,16 +C20H20N2O6,train,10 +C20H20N2O6S3,train,5 +C20H20N2OS,train,70 +C20H20N3O+,train,6 +C20H20N4,train,36 +C20H20N4O,train,151 +C20H20N4O2,train,262 +C20H20N4O2S,train,31 +C20H20N4O2S2,train,5 +C20H20N4O3,train,92 +C20H20N4O3S,train,39 +C20H20N4O4,train,34 +C20H20N4O4S,train,39 +C20H20N4O4S2,train,8 +C20H20N4O5S,train,10 +C20H20N4S,train,6 +C20H20N6,train,66 +C20H20N6O,train,18 +C20H20N6O2,train,52 +C20H20N6O3S,train,13 +C20H20N6O4,train,13 +C20H20N6O4S,train,13 +C20H20N6O7S4,train,37 +C20H20N8O2S,train,16 +C20H20NO5+,train,8 +C20H20O11,train,41 +C20H20O12,train,18 +C20H20O14,train,38 +C20H20O4,train,92 +C20H20O5,train,21 +C20H20O6,train,44 +C20H20O9,train,5 +C20H21BrN2O2,train,8 +C20H21BrN2O3,train,9 +C20H21Cl2N7O,train,23 +C20H21ClFN3O,train,8 +C20H21ClFN3O2,train,19 +C20H21ClFN3O3,train,13 +C20H21ClN2O4S,train,18 +C20H21ClN2O4S2,train,10 +C20H21ClN2O5S,train,13 +C20H21ClN4O,train,15 +C20H21ClN4O2,train,22 +C20H21ClN4O3S,train,5 +C20H21ClN4O4,train,18 +C20H21ClN6O2,train,8 +C20H21ClO4,train,10 +C20H21F2NO3,train,13 +C20H21F3N2O5S,train,10 +C20H21F3N4O,train,32 +C20H21F3N4O3,train,24 +C20H21F3N4O3S2,train,19 +C20H21F3N8O,train,13 +C20H21F3N8O3S,train,32 +C20H21F4N3O3,train,29 +C20H21FN2O,train,32 +C20H21FN2O2,train,43 +C20H21FN2O3S,train,12 +C20H21FN2O4S,train,44 +C20H21FN2O4S2,train,10 +C20H21FN4O,train,16 +C20H21FN4O2,train,73 +C20H21FN4O3,train,38 +C20H21FN4O3S,train,15 +C20H21FN6O,train,5 +C20H21FN6O2,train,5 +C20H21FN6O5,train,52 +C20H21N,train,21 +C20H21N3,train,36 +C20H21N3O2,train,221 +C20H21N3O3S,train,76 +C20H21N3O3S2,train,13 +C20H21N3O5,train,5 +C20H21N3O5S,train,15 +C20H21N3O5S2,train,11 +C20H21N3O7S,train,13 +C20H21N3OS2,train,5 +C20H21N5,train,34 +C20H21N5O,train,170 +C20H21N5O2,train,45 +C20H21N5O2S,train,71 +C20H21N5O3S,train,18 +C20H21N5O3S2,train,5 +C20H21N5O4,train,18 +C20H21N5OS,train,21 +C20H21N5S,train,5 +C20H21N7O,train,26 +C20H21N7O2,train,14 +C20H21N7O2S,train,13 +C20H21N7OS,train,13 +C20H21NO2,train,34 +C20H21NO2S,train,25 +C20H21NO2S2,train,5 +C20H21NO3,train,135 +C20H21NO3S2,train,26 +C20H21NO4,train,130 +C20H21NO4S2,train,5 +C20H21NO5,train,20 +C20H21NO6,train,5 +C20H22BrN3O2,train,5 +C20H22BrN3O3,train,18 +C20H22BrN3OS,train,8 +C20H22ClF2N3O,train,5 +C20H22ClFN4O2,train,8 +C20H22ClN3O,train,59 +C20H22ClN3O3,train,59 +C20H22ClN3O3S2,train,13 +C20H22ClN5O,train,21 +C20H22ClN5O2,train,5 +C20H22ClN5O2S,train,5 +C20H22ClN5OS,train,8 +C20H22ClN7OS,train,6 +C20H22ClNO,train,8 +C20H22ClNO2,train,42 +C20H22ClNO3S,train,8 +C20H22ClNO4S,train,24 +C20H22F2N2O3S,train,8 +C20H22F2N4O,train,8 +C20H22F2N4O2S,train,13 +C20H22F2N6O,train,9 +C20H22F3N3O2,train,8 +C20H22F3N3O2S,train,9 +C20H22F3N3O3S,train,51 +C20H22F3N3OS,train,19 +C20H22F3N5O,train,23 +C20H22F3N7OS,train,8 +C20H22F4N4,train,5 +C20H22F9N3O2,train,24 +C20H22FN3O,train,23 +C20H22FN3O2S,train,24 +C20H22FN3O2S2,train,17 +C20H22FN3O4,train,19 +C20H22FN5O,train,44 +C20H22FN5O2,train,58 +C20H22FN7O,train,8 +C20H22FNO,train,8 +C20H22FNO2,train,13 +C20H22FNO3,train,8 +C20H22FNO3S,train,10 +C20H22FNO4,train,8 +C20H22N2,train,16 +C20H22N2O,train,51 +C20H22N2O10,train,18 +C20H22N2O2,train,331 +C20H22N2O2S3,train,8 +C20H22N2O3S,train,40 +C20H22N2O3S2,train,12 +C20H22N2O4S,train,74 +C20H22N2O4S2,train,20 +C20H22N2O5S,train,48 +C20H22N2O6,train,28 +C20H22N2O6S,train,30 +C20H22N2OS,train,22 +C20H22N2S,train,42 +C20H22N4,train,63 +C20H22N4O10S,train,18 +C20H22N4O2,train,154 +C20H22N4O2S,train,13 +C20H22N4O3,train,112 +C20H22N4O3S,train,56 +C20H22N4O3S2,train,8 +C20H22N4O4S2,train,21 +C20H22N4O5,train,47 +C20H22N4O5S,train,29 +C20H22N4O6S2,train,10 +C20H22N4OS2,train,16 +C20H22N6,train,59 +C20H22N6O,train,16 +C20H22N6O2,train,139 +C20H22N6O4,train,27 +C20H22N8O2S,train,5 +C20H22N8O5,train,61 +C20H22O10,train,5 +C20H22O3,train,17 +C20H22O4,train,13 +C20H22O5,train,5 +C20H22O6,train,83 +C20H22O7,train,26 +C20H22O8,train,73 +C20H22O9,train,97 +C20H23BCl2N2O9,train,5 +C20H23BrN2O3,train,13 +C20H23BrN2OS,train,10 +C20H23BrN4O2,train,10 +C20H23BrN4O3,train,8 +C20H23BrN8O,train,10 +C20H23Cl2N5O2S2,train,15 +C20H23ClFN3O3S,train,26 +C20H23ClFNO,train,5 +C20H23ClN2O,train,13 +C20H23ClN2O2,train,10 +C20H23ClN2O2S,train,8 +C20H23ClN2O4S,train,18 +C20H23ClN2O5S,train,23 +C20H23ClN4O,train,25 +C20H23ClN4O2S2,train,20 +C20H23ClN4O4S,train,10 +C20H23ClN6O2S,train,5 +C20H23ClN6O4,train,16 +C20H23ClO5S,train,9 +C20H23F2NO,train,8 +C20H23F2NO4,train,5 +C20H23F3N2O2,train,8 +C20H23F3N4O2,train,10 +C20H23F3N4O2S,train,19 +C20H23F3N4O3S,train,5 +C20H23F3N4OS,train,11 +C20H23F3N4S,train,8 +C20H23F3N6,train,8 +C20H23F3N6O,train,8 +C20H23F6N7O3,train,13 +C20H23FN2O2,train,41 +C20H23FN2O3S,train,46 +C20H23FN2O5S,train,5 +C20H23FN4,train,8 +C20H23FN4O2,train,42 +C20H23FN4O2S,train,8 +C20H23FN4O3,train,26 +C20H23FN4O4,train,24 +C20H23FN6,train,8 +C20H23FN6O3S,train,13 +C20H23N2O+,train,8 +C20H23N3,train,8 +C20H23N3O,train,158 +C20H23N3O2,train,292 +C20H23N3O2S,train,18 +C20H23N3O2S3,train,8 +C20H23N3O3,train,107 +C20H23N3O3S,train,51 +C20H23N3O3S2,train,21 +C20H23N3O3S3,train,5 +C20H23N3O4,train,85 +C20H23N3O4S,train,64 +C20H23N3O5S,train,8 +C20H23N3O7S,train,18 +C20H23N3OS,train,8 +C20H23N5,train,70 +C20H23N5O,train,251 +C20H23N5O2,train,189 +C20H23N5O2S,train,83 +C20H23N5O3,train,32 +C20H23N5O3S,train,79 +C20H23N5O3S2,train,10 +C20H23N5O4,train,26 +C20H23N5O4S,train,29 +C20H23N5O6S,train,26 +C20H23N5S,train,7 +C20H23N7,train,13 +C20H23N7O,train,13 +C20H23N7O7,train,47 +C20H23NO2,train,86 +C20H23NO2S,train,20 +C20H23NO3,train,185 +C20H23NO3S,train,8 +C20H23NO3S2,train,8 +C20H23NO4,train,205 +C20H23NO5,train,21 +C20H23NO6S,train,13 +C20H23NO8,train,10 +C20H23NOS,train,29 +C20H24BrF2N5O3S,train,8 +C20H24BrN5O,train,6 +C20H24Cl2N2,train,5 +C20H24Cl2N2O8,train,10 +C20H24Cl2N4O2S,train,8 +C20H24ClFN6O,train,6 +C20H24ClN3O2,train,42 +C20H24ClN3O2S,train,5 +C20H24ClN3O3,train,12 +C20H24ClN3O3S,train,57 +C20H24ClN3O4S,train,48 +C20H24ClN5,train,16 +C20H24ClN5O2,train,9 +C20H24ClN5O3S,train,8 +C20H24ClNO,train,16 +C20H24F2N2O3,train,15 +C20H24F2N2O5S,train,11 +C20H24F2N4O,train,22 +C20H24F2N4O2,train,22 +C20H24F2N4O2S,train,16 +C20H24F3N3O2,train,5 +C20H24F3N5O,train,8 +C20H24F4N2O4,train,46 +C20H24FN3O,train,55 +C20H24FN3O2,train,21 +C20H24FN3O2S,train,29 +C20H24FN3O3,train,20 +C20H24FN3O4S,train,26 +C20H24FN5O,train,21 +C20H24FN5O2S,train,13 +C20H24FN5O3,train,20 +C20H24FNO,train,8 +C20H24FNO3,train,5 +C20H24FNOS,train,8 +C20H24N+,train,11 +C20H24N10O13P2,train,14 +C20H24N2O,train,26 +C20H24N2O2,train,317 +C20H24N2O3S,train,33 +C20H24N2O4S,train,113 +C20H24N2O4S2,train,13 +C20H24N2O5,train,52 +C20H24N2O5S,train,107 +C20H24N2O6,train,47 +C20H24N2OS,train,82 +C20H24N2S2,train,24 +C20H24N4O2,train,209 +C20H24N4O2S,train,28 +C20H24N4O2S2,train,10 +C20H24N4O2S3,train,8 +C20H24N4O3,train,98 +C20H24N4O3S,train,20 +C20H24N4O4,train,34 +C20H24N4O4S3,train,39 +C20H24N4O5S,train,13 +C20H24N4S,train,13 +C20H24N6,train,74 +C20H24N6O,train,49 +C20H24N6O2,train,75 +C20H24N6O2S,train,31 +C20H24N6O2S2,train,16 +C20H24N6O3,train,16 +C20H24N6OS,train,17 +C20H24N6S,train,5 +C20H24N8O2,train,5 +C20H24NO2+,train,8 +C20H24NO4+,train,24 +C20H24O10,train,98 +C20H24O11,train,46 +C20H24O12,train,34 +C20H24O2,train,8 +C20H24O3,train,10 +C20H24O4,train,46 +C20H24O6,train,55 +C20H24O7,train,97 +C20H24O7S,train,18 +C20H24O8,train,8 +C20H24O9,train,114 +C20H25ClN2O,train,17 +C20H25ClN2O5,train,54 +C20H25ClN4O,train,5 +C20H25ClN4O2,train,13 +C20H25ClN4O3S,train,40 +C20H25ClN6O,train,15 +C20H25ClN6O3,train,13 +C20H25ClN8O2,train,14 +C20H25ClO6,train,8 +C20H25FN2O,train,8 +C20H25FN2O3,train,15 +C20H25FN2O4,train,25 +C20H25FN4O,train,7 +C20H25FN4O2,train,5 +C20H25FN4O3,train,8 +C20H25FN4O4S,train,24 +C20H25N2O2+,train,8 +C20H25N3O,train,94 +C20H25N3O2,train,393 +C20H25N3O2S,train,28 +C20H25N3O3S,train,29 +C20H25N3O3S2,train,34 +C20H25N3O4S,train,8 +C20H25N3O5,train,44 +C20H25N3O5S,train,21 +C20H25N3O6S,train,31 +C20H25N3O7,train,10 +C20H25N3OS,train,28 +C20H25N5,train,22 +C20H25N5O,train,24 +C20H25N5O2,train,133 +C20H25N5O2S,train,43 +C20H25N5O2S2,train,39 +C20H25N5O3,train,75 +C20H25N5O3S,train,5 +C20H25N5O3S2,train,19 +C20H25N5O4,train,8 +C20H25N5O4S,train,28 +C20H25N5O6S,train,5 +C20H25N5O7S2,train,18 +C20H25N7,train,7 +C20H25N7O,train,29 +C20H25N7O2,train,26 +C20H25N7O2S,train,8 +C20H25N7O3,train,5 +C20H25NO,train,8 +C20H25NO2,train,88 +C20H25NO2S2,train,16 +C20H25NO3,train,96 +C20H25NO3S,train,5 +C20H25NO3S2,train,15 +C20H25NO4,train,83 +C20H25NO6,train,16 +C20H26BrN5O2,train,10 +C20H26ClN3O2,train,8 +C20H26ClN3O3,train,30 +C20H26ClN5O,train,5 +C20H26F2N4O3S,train,8 +C20H26F3N3O2,train,8 +C20H26F3N3O3S,train,8 +C20H26F3N5O,train,6 +C20H26FN3O,train,16 +C20H26FN3O2,train,65 +C20H26FN3O2S,train,8 +C20H26FN3O4,train,8 +C20H26FN3O4S2,train,17 +C20H26FN5O,train,17 +C20H26FN5O2,train,41 +C20H26FN5O3S,train,15 +C20H26N2,train,16 +C20H26N2O2,train,147 +C20H26N2O2S,train,8 +C20H26N2O3,train,70 +C20H26N2O3S,train,8 +C20H26N2O4,train,45 +C20H26N2O4S,train,18 +C20H26N2O4S2,train,24 +C20H26N2O5,train,16 +C20H26N4O2,train,102 +C20H26N4O2S,train,24 +C20H26N4O3,train,113 +C20H26N4O3S2,train,16 +C20H26N4O4,train,59 +C20H26N4O4S,train,32 +C20H26N4O5S,train,10 +C20H26N4O6,train,13 +C20H26N4OS,train,13 +C20H26N4S2,train,8 +C20H26N6O,train,8 +C20H26N6O2S,train,7 +C20H26N6O3,train,36 +C20H26N8,train,5 +C20H26N8O2,train,8 +C20H26N8O3,train,11 +C20H26N8OS,train,13 +C20H26O11,train,26 +C20H26O2,train,8 +C20H26O3,train,5 +C20H26O4,train,35 +C20H26O5,train,23 +C20H26O6,train,119 +C20H26O7,train,67 +C20H26O9,train,15 +C20H27Cl2N5O,train,8 +C20H27ClN2O4,train,18 +C20H27ClN4O2,train,5 +C20H27ClN4O3S,train,18 +C20H27F2N5O4S,train,53 +C20H27F2N7O2,train,5 +C20H27FN2O2,train,16 +C20H27FN2O3,train,25 +C20H27FN2O3S,train,8 +C20H27FN4O,train,13 +C20H27FN4O3,train,8 +C20H27FN4O4S,train,25 +C20H27FN4S,train,18 +C20H27FN6O,train,10 +C20H27N,train,16 +C20H27N3O2,train,159 +C20H27N3O3,train,51 +C20H27N3O3S,train,16 +C20H27N3O4,train,27 +C20H27N3O4S2,train,13 +C20H27N3O5,train,13 +C20H27N3OS,train,10 +C20H27N5,train,17 +C20H27N5O,train,16 +C20H27N5O2,train,152 +C20H27N5O3,train,38 +C20H27N5O4S,train,13 +C20H27N5O6,train,10 +C20H27N7O,train,29 +C20H27N7O2,train,17 +C20H27N7O2S,train,8 +C20H27N7O3S,train,21 +C20H27N9O3S,train,5 +C20H27NO11,train,57 +C20H27NO2,train,35 +C20H27NO3,train,26 +C20H27NO4,train,48 +C20H27NO7,train,5 +C20H28Cl2N2O3,train,15 +C20H28ClN3O4,train,5 +C20H28F2N2O3,train,8 +C20H28F2N2O3S,train,20 +C20H28F3N5O,train,7 +C20H28F3N5O3,train,12 +C20H28FN3O2,train,24 +C20H28FN3O3,train,20 +C20H28FN5O,train,18 +C20H28N2O,train,53 +C20H28N2O2S2,train,8 +C20H28N2O3,train,159 +C20H28N2O3S,train,34 +C20H28N2O4,train,37 +C20H28N2O4S,train,40 +C20H28N2O5,train,57 +C20H28N2O5S,train,16 +C20H28N2O5S2,train,16 +C20H28N4O,train,53 +C20H28N4O2,train,122 +C20H28N4O3,train,41 +C20H28N4O3S,train,38 +C20H28N4O4,train,103 +C20H28N4O4S,train,67 +C20H28N4O5S2,train,9 +C20H28N4OS,train,5 +C20H28N6O,train,16 +C20H28N6O2,train,82 +C20H28N6O3,train,10 +C20H28N6O3S,train,16 +C20H28O11,train,16 +C20H28O4,train,128 +C20H28O5S,train,16 +C20H28O6,train,18 +C20H28O7,train,15 +C20H28O8,train,16 +C20H29ClN4O2,train,8 +C20H29F2N3O2S,train,6 +C20H29FN2O2,train,8 +C20H29FN2O3,train,8 +C20H29FN4O2,train,45 +C20H29N3O,train,39 +C20H29N3O11,train,21 +C20H29N3O2,train,151 +C20H29N3O2S,train,25 +C20H29N3O3,train,42 +C20H29N3O3S,train,8 +C20H29N3O4S2,train,16 +C20H29N3O5S,train,32 +C20H29N5,train,25 +C20H29N5O,train,48 +C20H29N5O3,train,150 +C20H29N5O3S,train,23 +C20H29N5O4S,train,24 +C20H29N5OS,train,8 +C20H29N7O,train,16 +C20H29N7O2,train,8 +C20H29N7OS,train,5 +C20H29NO12,train,10 +C20H29NO2,train,31 +C20H29NO2S,train,8 +C20H29NO3,train,16 +C20H29NO4S,train,5 +C20H29NO4S2,train,10 +C20H29NO5,train,10 +C20H29NO6S,train,13 +C20H30ClN3O2S3,train,13 +C20H30FN3O2,train,8 +C20H30FN5O,train,8 +C20H30N2O,train,61 +C20H30N2O2,train,88 +C20H30N2O2S2,train,8 +C20H30N2O3,train,79 +C20H30N2O5,train,42 +C20H30N2OS,train,8 +C20H30N4O2,train,109 +C20H30N4O2S,train,5 +C20H30N4O2S2,train,16 +C20H30N4O3,train,8 +C20H30N4O3S,train,15 +C20H30N4S,train,5 +C20H30N6O,train,33 +C20H30N6O2,train,8 +C20H30N8,train,5 +C20H30NO3+,train,24 +C20H30O10,train,10 +C20H30O11,train,42 +C20H30O12,train,27 +C20H30O13,train,27 +C20H30O3,train,33 +C20H30O4,train,75 +C20H30O8,train,8 +C20H31BrN2O2,train,8 +C20H31F3N2O2,train,17 +C20H31N3O2,train,80 +C20H31N3O2S,train,5 +C20H31N3O2S2,train,13 +C20H31N3O3,train,81 +C20H31N3O4S,train,15 +C20H31N3O4S2,train,15 +C20H31N5O3S,train,24 +C20H31NO,train,8 +C20H31NO2,train,24 +C20H31NO3,train,32 +C20H31NO6,train,5 +C20H32F2O5,train,26 +C20H32N2O2,train,13 +C20H32N2O3,train,5 +C20H32N2O3S,train,5 +C20H32N2O6,train,5 +C20H32N4O2,train,38 +C20H32N4O3S,train,17 +C20H32N5O8P,train,16 +C20H32N6O12S2,train,14 +C20H32O3,train,68 +C20H32O4,train,33 +C20H32O5,train,21 +C20H32O6,train,14 +C20H32O9,train,5 +C20H33N3O2S,train,8 +C20H33N3O3,train,8 +C20H33N3O3S,train,16 +C20H33N3S,train,21 +C20H33N5O,train,11 +C20H33N5O3,train,16 +C20H34N2O2,train,5 +C20H34N2O4S,train,5 +C20H34O4,train,57 +C20H34O7,train,23 +C20H35NO13,train,10 +C20H35NO2,train,8 +C20H36N2O3S,train,25 +C20H36N2O4,train,8 +C20H36N4O6,train,13 +C20H36O3,train,5 +C20H37N3O13,train,12 +C20H37N3O4,train,23 +C20H38N4O2,train,8 +C20H38N6O4,train,13 +C20H38O12,train,26 +C20H39NO2,train,14 +C20H39NO3,train,27 +C20H8I4O5,train,14 +C21H11F6N5,train,7 +C21H12ClF5N2,train,8 +C21H12F3NO6S,train,8 +C21H12N2O4,train,6 +C21H12O7,train,39 +C21H13BrN4O2,train,5 +C21H13ClFN3O3,train,13 +C21H13F3N2O4,train,10 +C21H13F4N5O,train,11 +C21H13FN2O,train,8 +C21H13N3O3,train,11 +C21H14ClFN2O2,train,5 +C21H14F2N2O,train,8 +C21H14F2N2O3S,train,5 +C21H14F2N4O4,train,13 +C21H14F6O5,train,11 +C21H14N2O,train,5 +C21H14N2O2,train,11 +C21H14N4,train,23 +C21H14N4O3,train,16 +C21H14N4O3S,train,8 +C21H14N6OS2,train,13 +C21H15BrN4O4,train,8 +C21H15ClF3NO2,train,25 +C21H15ClF4N4O4,train,18 +C21H15ClFN3O2S,train,5 +C21H15ClN2O3S2,train,5 +C21H15ClN4O3S,train,21 +C21H15ClN8O,train,10 +C21H15F2N3O3S,train,51 +C21H15F2N5O,train,20 +C21H15F3N6O,train,8 +C21H15F4N5O2S,train,23 +C21H15N3O,train,51 +C21H15N3O2,train,10 +C21H15N3O2S,train,5 +C21H15N3O2S3,train,5 +C21H15N3O4,train,52 +C21H15N3O6,train,11 +C21H15N5,train,40 +C21H15N5OS,train,10 +C21H15NO2,train,31 +C21H16BrNO6,train,10 +C21H16Cl2N2O4,train,6 +C21H16Cl2N4OS,train,5 +C21H16ClF3N4,train,12 +C21H16ClF3N4O3,train,113 +C21H16ClFN2O3S,train,19 +C21H16ClFN2O4,train,5 +C21H16ClFN4O4,train,8 +C21H16ClN3O4,train,21 +C21H16ClN5O2,train,35 +C21H16ClNO4,train,44 +C21H16F2N4O,train,13 +C21H16F2N4O2,train,14 +C21H16F3N3O3,train,39 +C21H16F3N3O4,train,4 +C21H16F4N2O4,train,8 +C21H16F4N4O2,train,13 +C21H16F4N4O2S,train,18 +C21H16F5N7O3,train,25 +C21H16FN3O,train,30 +C21H16FN3O3,train,5 +C21H16FN3O3S,train,20 +C21H16FN5O,train,5 +C21H16FN5O4,train,5 +C21H16FN7,train,13 +C21H16FN7O,train,13 +C21H16N2O,train,12 +C21H16N2O2,train,40 +C21H16N2O2S,train,24 +C21H16N2O3,train,7 +C21H16N2O4S,train,15 +C21H16N2O5S2,train,5 +C21H16N2O9S2,train,19 +C21H16N4O,train,18 +C21H16N4O2,train,16 +C21H16N4O2S2,train,26 +C21H16N4O3,train,5 +C21H16N4O3S,train,13 +C21H16N6O2,train,16 +C21H16N6O2S2,train,8 +C21H16O4,train,5 +C21H16O9,train,8 +C21H17BrN2O2,train,15 +C21H17BrN2O3,train,18 +C21H17BrN2O4S,train,10 +C21H17Cl2N3O2S,train,5 +C21H17Cl2N7OS,train,13 +C21H17ClF2N4O2,train,31 +C21H17ClN2O2S2,train,8 +C21H17ClN2O3,train,18 +C21H17ClN2O6,train,15 +C21H17ClN4O2,train,31 +C21H17ClN4O3,train,5 +C21H17ClN4O3S,train,5 +C21H17ClN6,train,10 +C21H17ClN6O,train,8 +C21H17ClO5S,train,5 +C21H17F2N3O3,train,15 +C21H17F2N3O6S,train,8 +C21H17F2N5O,train,5 +C21H17F2N5O3,train,10 +C21H17F3N4O,train,8 +C21H17F3N4O2S,train,5 +C21H17F3N4OS,train,26 +C21H17F4NO3S2,train,16 +C21H17F5N4O3,train,8 +C21H17FN2O2,train,30 +C21H17FN2O3,train,29 +C21H17FN4O2S,train,5 +C21H17FN4O3,train,5 +C21H17FN4O4,train,5 +C21H17FN4OS,train,20 +C21H17FN6O3,train,13 +C21H17N3,train,11 +C21H17N3O,train,18 +C21H17N3O3,train,28 +C21H17N3O3S,train,42 +C21H17N3O4,train,10 +C21H17N3O4S2,train,21 +C21H17N3O6S,train,18 +C21H17N3S,train,13 +C21H17N5,train,18 +C21H17N5O,train,9 +C21H17N5O4,train,23 +C21H17N7O3,train,26 +C21H17N9O2S,train,9 +C21H17NO2,train,28 +C21H17NO2S2,train,25 +C21H17NO3,train,92 +C21H17NO3S2,train,6 +C21H17NO4,train,47 +C21H17NO4S,train,28 +C21H18BrN3O2,train,5 +C21H18BrN3O3,train,5 +C21H18BrN5OS2,train,5 +C21H18BrNO3,train,5 +C21H18Cl2N4O2,train,8 +C21H18Cl2N4O2S,train,13 +C21H18Cl2N4O3,train,13 +C21H18ClF3N4O3,train,13 +C21H18ClF5N4O4,train,23 +C21H18ClFN2O4S2,train,5 +C21H18ClFN4O2S,train,18 +C21H18ClFN4O4,train,10 +C21H18ClFN6O2,train,31 +C21H18ClN3O2,train,2 +C21H18ClN3O3S,train,32 +C21H18ClN3O4S,train,15 +C21H18ClN5O4,train,14 +C21H18ClNO,train,31 +C21H18ClNO5S,train,13 +C21H18ClNO6,train,26 +C21H18F2N4O,train,5 +C21H18F2N4O4S,train,31 +C21H18F3N3O2,train,12 +C21H18F3N3O3S,train,8 +C21H18F3N3O3S2,train,20 +C21H18F3N3O5,train,13 +C21H18F3N5O,train,33 +C21H18F3N7O,train,13 +C21H18F3NO3S2,train,16 +C21H18F4N2O3,train,10 +C21H18F6N2O5S,train,23 +C21H18FN3O2,train,18 +C21H18FN3O2S2,train,33 +C21H18FN3O3,train,26 +C21H18FN3O4,train,13 +C21H18FN5O2,train,19 +C21H18FNO2,train,12 +C21H18FNO7S,train,5 +C21H18N2O,train,31 +C21H18N2O2,train,34 +C21H18N2O3,train,97 +C21H18N2O3S,train,16 +C21H18N2O4S,train,40 +C21H18N2O5,train,16 +C21H18N2OS,train,15 +C21H18N4,train,8 +C21H18N4O,train,90 +C21H18N4O2,train,63 +C21H18N4O3,train,26 +C21H18N4O3S2,train,8 +C21H18N4O4,train,30 +C21H18N6,train,8 +C21H18N6O,train,8 +C21H18N6O2,train,10 +C21H18N6OS,train,8 +C21H18NO4+,train,14 +C21H18O10,train,29 +C21H18O11,train,70 +C21H18O12,train,63 +C21H18O13,train,34 +C21H18O14,train,16 +C21H18O2,train,10 +C21H18O3,train,10 +C21H18O5,train,8 +C21H18O6,train,24 +C21H18O7,train,23 +C21H18O8,train,16 +C21H19BrN2O3,train,27 +C21H19BrN4O2S,train,15 +C21H19BrN6O3,train,10 +C21H19ClF3N5O,train,8 +C21H19ClFN3O2,train,18 +C21H19ClFN3O2S,train,16 +C21H19ClFNO4S,train,78 +C21H19ClN2O2,train,17 +C21H19ClN2O4,train,29 +C21H19ClN2O4S,train,28 +C21H19ClN4O3S,train,16 +C21H19ClN4O4,train,63 +C21H19ClN4OS,train,8 +C21H19ClN6O,train,16 +C21H19ClN6O2,train,13 +C21H19ClN6O3,train,11 +C21H19ClO6,train,10 +C21H19F2N3O,train,13 +C21H19F2N3O2,train,23 +C21H19F2N3O3,train,34 +C21H19F2N5O,train,8 +C21H19F2N5OS,train,8 +C21H19F2N7O,train,13 +C21H19F2NO3,train,8 +C21H19F3N2O2,train,19 +C21H19F3N2O4S,train,5 +C21H19F3N4O4,train,21 +C21H19F3N4O4S,train,26 +C21H19F3N6O2,train,16 +C21H19FN2O3S2,train,38 +C21H19FN4O,train,15 +C21H19FN4O2S,train,15 +C21H19FN4O3S,train,10 +C21H19FN4O4S,train,18 +C21H19FN6O,train,23 +C21H19FN6O2,train,16 +C21H19FN6O3,train,18 +C21H19FN8O2,train,8 +C21H19N3O,train,61 +C21H19N3O2,train,193 +C21H19N3O2S,train,47 +C21H19N3O2S2,train,42 +C21H19N3O3S,train,78 +C21H19N3O3S2,train,8 +C21H19N3O4,train,41 +C21H19N3O4S,train,48 +C21H19N3O6S,train,13 +C21H19N3OS,train,8 +C21H19N3OS2,train,8 +C21H19N3S2,train,10 +C21H19N5O,train,65 +C21H19N5O2,train,13 +C21H19N5O4,train,13 +C21H19N5O4S,train,8 +C21H19N5OS,train,8 +C21H19N7,train,5 +C21H19N7O2S3,train,13 +C21H19NO,train,5 +C21H19NO2,train,68 +C21H19NO3,train,33 +C21H19NO4S,train,13 +C21H19NO4S2,train,5 +C21H19NO6S,train,23 +C21H19NO6S2,train,5 +C21H19NO7,train,5 +C21H20BrN3O2,train,8 +C21H20BrN3O4,train,15 +C21H20BrN3O4S,train,12 +C21H20Cl2N2O6S,train,5 +C21H20ClF3N4O3S,train,17 +C21H20ClFN4O2,train,13 +C21H20ClN3O2,train,13 +C21H20ClN3O2S,train,15 +C21H20ClN3O3,train,23 +C21H20ClN3O5S,train,5 +C21H20ClN5O,train,16 +C21H20ClN5O2S,train,17 +C21H20ClN5O3,train,13 +C21H20ClN5O3S,train,17 +C21H20ClNO,train,5 +C21H20ClNO5,train,37 +C21H20ClNO6S,train,18 +C21H20ClNO7,train,5 +C21H20F2N4O2,train,29 +C21H20F3N3O2S,train,20 +C21H20F3N3O3S,train,10 +C21H20F3N3O4S,train,13 +C21H20F3N5O2,train,28 +C21H20F3N7O3S,train,16 +C21H20F4N2O2,train,8 +C21H20F6N2O3,train,8 +C21H20FN3O,train,8 +C21H20FN3O2,train,68 +C21H20FN3O3,train,48 +C21H20FN3O4,train,34 +C21H20FN3O4S,train,21 +C21H20FN3O5S,train,5 +C21H20FN3O6S,train,12 +C21H20FN5O2,train,24 +C21H20FN5O5,train,16 +C21H20FN5OS,train,20 +C21H20FN7,train,41 +C21H20FNO5S2,train,15 +C21H20N2,train,8 +C21H20N2O,train,35 +C21H20N2O2,train,53 +C21H20N2O2S,train,17 +C21H20N2O3,train,151 +C21H20N2O3S,train,46 +C21H20N2O4,train,79 +C21H20N2O4S2,train,26 +C21H20N2O5,train,15 +C21H20N2O5S,train,5 +C21H20N2O6,train,5 +C21H20N2OS,train,13 +C21H20N4,train,17 +C21H20N4O,train,94 +C21H20N4O2,train,8 +C21H20N4O2S,train,49 +C21H20N4O3,train,77 +C21H20N4O3S2,train,38 +C21H20N4O4,train,44 +C21H20N4O5,train,8 +C21H20N4O5S,train,8 +C21H20N6O,train,28 +C21H20N6O3,train,26 +C21H20NO4+,train,8 +C21H20NO6+,train,8 +C21H20O10,train,210 +C21H20O11S,train,13 +C21H20O12,train,144 +C21H20O13,train,77 +C21H20O4,train,37 +C21H20O7,train,46 +C21H20O8,train,62 +C21H20O9,train,86 +C21H21BrClN5,train,5 +C21H21BrN2O3,train,5 +C21H21BrN4O2,train,18 +C21H21BrN4O3,train,8 +C21H21Cl2N5O2S,train,28 +C21H21Cl2N5OS,train,5 +C21H21ClF2O4S,train,15 +C21H21ClF3N3O2,train,22 +C21H21ClFN3O,train,13 +C21H21ClFN5O,train,16 +C21H21ClN2O,train,29 +C21H21ClN2O3,train,18 +C21H21ClN2O3S,train,21 +C21H21ClN2O4,train,10 +C21H21ClN2O4S,train,41 +C21H21ClN2O8,train,39 +C21H21ClN4O2,train,26 +C21H21ClN4O2S,train,12 +C21H21ClN4O3,train,26 +C21H21ClN4O3S,train,18 +C21H21ClN4O4,train,31 +C21H21ClN4O4S,train,16 +C21H21ClN4OS,train,26 +C21H21F2N3OS,train,13 +C21H21F3IN3O2,train,150 +C21H21F3N2O2,train,8 +C21H21F3N4O,train,17 +C21H21F3N6O,train,19 +C21H21FN2O2S,train,16 +C21H21FN2O3,train,5 +C21H21FN2O4,train,36 +C21H21FN4O2,train,37 +C21H21FN4O3,train,23 +C21H21FN4O4,train,11 +C21H21FN4O4S,train,18 +C21H21FN6O,train,31 +C21H21FN6O3S2,train,18 +C21H21FN8,train,10 +C21H21FO5S,train,25 +C21H21N,train,48 +C21H21N3,train,5 +C21H21N3O,train,79 +C21H21N3O2,train,176 +C21H21N3O2S,train,39 +C21H21N3O3,train,71 +C21H21N3O4,train,96 +C21H21N3O4S,train,47 +C21H21N3O4S2,train,27 +C21H21N3O5S,train,29 +C21H21N3O6,train,13 +C21H21N3O7,train,13 +C21H21N3OS,train,28 +C21H21N5,train,75 +C21H21N5O,train,5 +C21H21N5O2,train,47 +C21H21N5O3,train,60 +C21H21N5O3S,train,5 +C21H21N5O4,train,13 +C21H21N5O4S,train,65 +C21H21N5OS,train,18 +C21H21N5OS2,train,20 +C21H21N7O2S,train,33 +C21H21N7OS,train,23 +C21H21NO2S,train,45 +C21H21NO3,train,38 +C21H21NO4,train,34 +C21H21NO4S,train,18 +C21H21NO5,train,16 +C21H21NO6,train,8 +C21H21NO6S2,train,12 +C21H21O11+,train,13 +C21H22BrN3O2,train,5 +C21H22BrN3O2S,train,5 +C21H22BrN5O,train,16 +C21H22Cl2FN5O,train,33 +C21H22Cl2N4O2,train,47 +C21H22Cl2N6O3,train,9 +C21H22ClF2N3O8S,train,13 +C21H22ClF3N4O3,train,11 +C21H22ClFN2O2S,train,18 +C21H22ClFN4O2,train,18 +C21H22ClFN6O,train,6 +C21H22ClN3O,train,10 +C21H22ClN3O2,train,56 +C21H22ClN3O2S2,train,15 +C21H22ClN3O3S,train,28 +C21H22ClN3O4,train,32 +C21H22ClN3O4S,train,5 +C21H22ClN3O5,train,18 +C21H22ClN3O5S2,train,13 +C21H22ClN5O,train,13 +C21H22ClN5O2,train,21 +C21H22ClN5O4S,train,5 +C21H22F2N6O2,train,51 +C21H22F3N3O2,train,76 +C21H22F3N3O3,train,28 +C21H22F3N5OS,train,19 +C21H22F3NO3,train,18 +C21H22F6N4O3S,train,5 +C21H22FN3,train,9 +C21H22FN3O,train,34 +C21H22FN3O2S,train,8 +C21H22FN3O3,train,28 +C21H22FN3O3S,train,8 +C21H22FN3O4,train,60 +C21H22FN3O5S,train,21 +C21H22FN5O,train,21 +C21H22FN5O2,train,10 +C21H22FN5O2S,train,21 +C21H22FN5OS2,train,18 +C21H22FN5S,train,8 +C21H22FNO,train,8 +C21H22FNO2,train,10 +C21H22FNO2S,train,5 +C21H22FNO3,train,10 +C21H22N2O,train,43 +C21H22N2O2,train,119 +C21H22N2O2S,train,8 +C21H22N2O3,train,91 +C21H22N2O3S,train,25 +C21H22N2O4S,train,41 +C21H22N2O4S2,train,51 +C21H22N2O5,train,21 +C21H22N2O5S,train,27 +C21H22N2O5S2,train,9 +C21H22N2O9,train,8 +C21H22N2OS,train,8 +C21H22N2S,train,10 +C21H22N4,train,34 +C21H22N4O,train,149 +C21H22N4O2,train,169 +C21H22N4O2S,train,18 +C21H22N4O2S2,train,13 +C21H22N4O3,train,58 +C21H22N4O3S,train,68 +C21H22N4O3S2,train,13 +C21H22N4O4,train,55 +C21H22N4O4S,train,44 +C21H22N4O4S2,train,29 +C21H22N4O5S,train,27 +C21H22N4O6S,train,31 +C21H22N6,train,16 +C21H22N6O,train,67 +C21H22N6O2,train,61 +C21H22N6O2S3,train,16 +C21H22N6O3,train,26 +C21H22N6O4,train,16 +C21H22N8O3,train,5 +C21H22NO4+,train,16 +C21H22O10,train,127 +C21H22O11,train,144 +C21H22O12,train,58 +C21H22O3,train,16 +C21H22O5,train,117 +C21H22O6,train,51 +C21H22O9,train,89 +C21H23BrClN3O3,train,5 +C21H23BrFNO2,train,16 +C21H23BrN2O3,train,13 +C21H23BrN2O4,train,10 +C21H23Cl2N5O2S,train,5 +C21H23Cl2N7O,train,10 +C21H23Cl2NO6,train,18 +C21H23ClFNO2,train,16 +C21H23ClN2O2S2,train,9 +C21H23ClN2O3,train,34 +C21H23ClN2O3S,train,13 +C21H23ClN2O5,train,14 +C21H23ClN4O,train,18 +C21H23ClN4O2S,train,13 +C21H23ClN4O3,train,5 +C21H23ClN4O3S,train,44 +C21H23ClN6O,train,13 +C21H23ClN6O2,train,15 +C21H23F2N5O2,train,13 +C21H23F2N5O3S,train,8 +C21H23F2N7O2,train,15 +C21H23F3N2O2S,train,8 +C21H23F3N2O4S,train,8 +C21H23F3N4O,train,19 +C21H23F3N4O3,train,31 +C21H23F3N6O,train,16 +C21H23F3N6O2,train,21 +C21H23F3O5S,train,8 +C21H23FN2O4S2,train,13 +C21H23FN4O2,train,8 +C21H23FN4OS,train,16 +C21H23FN6,train,5 +C21H23FN6O,train,13 +C21H23FN6O2,train,12 +C21H23FN6O4,train,16 +C21H23FN6O6S,train,42 +C21H23IN2O2,train,6 +C21H23IO6,train,5 +C21H23N3,train,8 +C21H23N3O,train,124 +C21H23N3O2S,train,74 +C21H23N3O2S2,train,8 +C21H23N3O3,train,58 +C21H23N3O3S,train,50 +C21H23N3O3S2,train,44 +C21H23N3O4,train,80 +C21H23N3O4S,train,42 +C21H23N3O5,train,20 +C21H23N3O5S,train,45 +C21H23N3O7S,train,13 +C21H23N3OS,train,16 +C21H23N4O7PS2,train,9 +C21H23N5,train,11 +C21H23N5O,train,13 +C21H23N5O3S,train,93 +C21H23N5O3S2,train,16 +C21H23N5O4S,train,9 +C21H23N5S,train,10 +C21H23N7O,train,18 +C21H23N7O2,train,8 +C21H23N7O2S,train,37 +C21H23N7O3S,train,14 +C21H23N7OS,train,26 +C21H23N9OS,train,8 +C21H23NO,train,59 +C21H23NO2,train,110 +C21H23NO3,train,89 +C21H23NO3S,train,29 +C21H23NO4,train,5 +C21H23NO4S,train,40 +C21H23NO5,train,34 +C21H23NO6,train,10 +C21H23NO6S,train,15 +C21H23NO6S2,train,5 +C21H23NO8,train,5 +C21H24BrN5O,train,8 +C21H24BrN5O3,train,18 +C21H24BrNO4S,train,5 +C21H24Cl2N4O3,train,8 +C21H24Cl2O4,train,4 +C21H24ClFN4O3,train,50 +C21H24ClN3O4,train,21 +C21H24ClN3O4S,train,54 +C21H24ClN5O,train,5 +C21H24ClN5O2,train,25 +C21H24ClN5O4,train,28 +C21H24ClN7O,train,17 +C21H24ClNO4,train,13 +C21H24F2N2O3,train,24 +C21H24F2N2O4,train,16 +C21H24F2N4O3,train,21 +C21H24F3N3O,train,8 +C21H24F3N3O2,train,13 +C21H24F3N5O2,train,29 +C21H24F3N5O5S,train,23 +C21H24F3N7O,train,51 +C21H24F3N7O2,train,10 +C21H24FN3O2,train,8 +C21H24FN3O3,train,76 +C21H24FN3O3S2,train,8 +C21H24FN3O5S,train,18 +C21H24FN5O,train,8 +C21H24FN5O2,train,8 +C21H24FN5O5S,train,5 +C21H24FN7O5S,train,13 +C21H24N2,train,16 +C21H24N2O,train,23 +C21H24N2O10,train,15 +C21H24N2O2,train,260 +C21H24N2O2S,train,13 +C21H24N2O3S,train,48 +C21H24N2O4,train,132 +C21H24N2O4S,train,60 +C21H24N2O4S2,train,28 +C21H24N2O5,train,76 +C21H24N2O5S,train,45 +C21H24N2O5S2,train,13 +C21H24N2O8S2,train,7 +C21H24N4O,train,163 +C21H24N4O2,train,49 +C21H24N4O2S2,train,21 +C21H24N4O3,train,138 +C21H24N4O3S,train,113 +C21H24N4O3S2,train,8 +C21H24N4O4,train,98 +C21H24N4O4S,train,48 +C21H24N4O5,train,18 +C21H24N4O5S,train,16 +C21H24N4O6S,train,18 +C21H24N4OS,train,20 +C21H24N6,train,5 +C21H24N6O2,train,94 +C21H24N6O2S,train,29 +C21H24N6O3,train,24 +C21H24N6O3S,train,5 +C21H24N6O4,train,10 +C21H24N8,train,8 +C21H24N8O,train,21 +C21H24O10,train,70 +C21H24O11,train,5 +C21H24O2,train,13 +C21H24O5,train,67 +C21H24O6,train,20 +C21H24O7,train,55 +C21H24O8,train,10 +C21H24O9,train,81 +C21H25ClFN3O,train,8 +C21H25ClN2O3,train,71 +C21H25ClN2O4S,train,66 +C21H25ClN2O4S2,train,22 +C21H25ClN4O3,train,13 +C21H25ClO5S,train,14 +C21H25ClO6,train,45 +C21H25ClO7,train,15 +C21H25F2N7O2,train,8 +C21H25F2NO3,train,21 +C21H25F3N4O2,train,16 +C21H25F3N6O2,train,23 +C21H25FN2O,train,10 +C21H25FN2O3S,train,16 +C21H25FN4O2S2,train,14 +C21H25FN4O3,train,16 +C21H25FN4O4,train,24 +C21H25FN4O4S,train,16 +C21H25FN4OS,train,21 +C21H25FN6,train,5 +C21H25FN6O2S,train,14 +C21H25N,train,45 +C21H25N3,train,8 +C21H25N3O,train,52 +C21H25N3O2,train,42 +C21H25N3O2S,train,66 +C21H25N3O2S2,train,13 +C21H25N3O3S,train,77 +C21H25N3O3S2,train,13 +C21H25N3O4,train,121 +C21H25N3O4S,train,13 +C21H25N3O4S2,train,24 +C21H25N3O5,train,28 +C21H25N3O5S,train,54 +C21H25N3O5S2,train,36 +C21H25N3O6S,train,20 +C21H25N5,train,32 +C21H25N5O,train,85 +C21H25N5O2,train,99 +C21H25N5O2S,train,18 +C21H25N5O3,train,69 +C21H25N5O4,train,45 +C21H25N5O4S,train,72 +C21H25N7,train,51 +C21H25N7O,train,8 +C21H25N7O2,train,11 +C21H25N7O2S,train,13 +C21H25N7O3,train,22 +C21H25N7OS2,train,10 +C21H25NO,train,32 +C21H25NO3,train,77 +C21H25NO4,train,64 +C21H25NO5,train,76 +C21H25NO6,train,34 +C21H25NO8,train,16 +C21H25NOS,train,16 +C21H26BrFN2O2,train,8 +C21H26BrFN2O4,train,16 +C21H26Cl2N4O2,train,24 +C21H26ClN3O3,train,23 +C21H26ClN3OS,train,16 +C21H26ClN5O,train,16 +C21H26ClN5O2,train,8 +C21H26ClN5O2S,train,31 +C21H26ClNO,train,8 +C21H26ClNO4,train,5 +C21H26F2N4O,train,8 +C21H26F2N8,train,5 +C21H26F3N3O3,train,8 +C21H26F3N3S,train,8 +C21H26F3N5O2,train,6 +C21H26FN3O,train,8 +C21H26FN3O2,train,21 +C21H26FN3O3S,train,13 +C21H26FN3O4S,train,13 +C21H26FN5O2,train,36 +C21H26FN5O3S,train,16 +C21H26N2O,train,77 +C21H26N2O2S,train,10 +C21H26N2O3,train,127 +C21H26N2O3S,train,10 +C21H26N2O3S2,train,18 +C21H26N2O4,train,37 +C21H26N2O4S2,train,22 +C21H26N2O5S,train,21 +C21H26N2O6S,train,8 +C21H26N2O6S2,train,4 +C21H26N2O7,train,40 +C21H26N2S2,train,21 +C21H26N3O3S2+,train,5 +C21H26N4,train,8 +C21H26N4O2S,train,34 +C21H26N4O3,train,111 +C21H26N4O3S,train,15 +C21H26N4O3S2,train,8 +C21H26N4O4,train,118 +C21H26N4O4S,train,16 +C21H26N6,train,16 +C21H26N6O,train,31 +C21H26N6O2,train,55 +C21H26N6O2S,train,8 +C21H26N6O3,train,17 +C21H26N6O4,train,18 +C21H26N6OS,train,8 +C21H26N8O,train,10 +C21H26N8S,train,8 +C21H26O10,train,31 +C21H26O13,train,33 +C21H26O15,train,18 +C21H26O2,train,16 +C21H26O3,train,10 +C21H26O6,train,65 +C21H26O7,train,20 +C21H26O8,train,5 +C21H27BrN6O,train,7 +C21H27ClFN3O2,train,8 +C21H27ClN2O2,train,13 +C21H27ClN2O4,train,8 +C21H27ClN4O2S,train,13 +C21H27ClN4O2S2,train,36 +C21H27ClN4O3S,train,21 +C21H27ClN4O4S,train,11 +C21H27ClO5,train,13 +C21H27F3N4O2,train,8 +C21H27F3N4O3,train,21 +C21H27FN2O3,train,8 +C21H27FN4O3S,train,24 +C21H27N,train,8 +C21H27N3,train,5 +C21H27N3O2,train,103 +C21H27N3O2S2,train,16 +C21H27N3O3,train,116 +C21H27N3O3S,train,51 +C21H27N3O4,train,46 +C21H27N3O4S,train,105 +C21H27N3O5S,train,26 +C21H27N3O5S2,train,26 +C21H27N3O6,train,20 +C21H27N3O6S,train,37 +C21H27N3O7S,train,13 +C21H27N3OS,train,8 +C21H27N3S,train,5 +C21H27N5,train,16 +C21H27N5O,train,18 +C21H27N5O2S,train,8 +C21H27N5O2S2,train,5 +C21H27N5O3S,train,16 +C21H27N5O4,train,16 +C21H27N5O4S,train,45 +C21H27N5O5S,train,5 +C21H27N5O9S2,train,18 +C21H27N7,train,5 +C21H27N7O,train,35 +C21H27N7O3,train,5 +C21H27N7O3S,train,11 +C21H27NO,train,95 +C21H27NO11,train,15 +C21H27NO2,train,47 +C21H27NO2S,train,8 +C21H27NO3,train,39 +C21H27NO4S,train,5 +C21H27NO6,train,55 +C21H28BN3O5,train,22 +C21H28ClN3O2,train,12 +C21H28ClN3O2S,train,8 +C21H28ClN5O4,train,26 +C21H28ClN5O5S,train,8 +C21H28ClN7O,train,13 +C21H28ClNO4S,train,5 +C21H28FN3O3S,train,16 +C21H28FN3O4,train,32 +C21H28N2O,train,21 +C21H28N2O3,train,65 +C21H28N2O3S,train,18 +C21H28N2O5,train,13 +C21H28N4,train,8 +C21H28N4O,train,37 +C21H28N4O2,train,82 +C21H28N4O2S,train,21 +C21H28N4O3,train,77 +C21H28N4O3S,train,45 +C21H28N4O4,train,14 +C21H28N4O5S,train,61 +C21H28N4O6,train,18 +C21H28N6O,train,46 +C21H28N6O2,train,127 +C21H28N6O4,train,22 +C21H28N6O5,train,23 +C21H28N7O14P2+,train,5 +C21H28N8,train,8 +C21H28N8O3,train,8 +C21H28N8O3S2,train,6 +C21H28NO3+,train,16 +C21H28NO4+,train,16 +C21H28O10,train,59 +C21H28O11,train,15 +C21H28O12,train,15 +C21H28O13,train,43 +C21H28O4,train,8 +C21H28O5,train,102 +C21H28O6,train,33 +C21H28O7,train,5 +C21H29ClN4O,train,5 +C21H29F3N4O,train,8 +C21H29FN4O2,train,9 +C21H29N2O+,train,8 +C21H29N3O,train,40 +C21H29N3O2,train,36 +C21H29N3O2S,train,18 +C21H29N3O3,train,102 +C21H29N3O3S,train,37 +C21H29N3O4,train,12 +C21H29N3O4S,train,8 +C21H29N3O6,train,19 +C21H29N3O6S,train,10 +C21H29N5O2,train,44 +C21H29N5O3,train,57 +C21H29N5O4S,train,5 +C21H29N5O4S2,train,12 +C21H29N5OS,train,16 +C21H29N6O5P,train,121 +C21H29N7,train,5 +C21H29N7O,train,13 +C21H29N7O17P3+,train,5 +C21H29N7O2,train,32 +C21H29NO2,train,8 +C21H29NO3,train,13 +C21H29O8P,train,35 +C21H30Cl2N2O5,train,10 +C21H30FN3O2,train,16 +C21H30N2,train,11 +C21H30N2O,train,4 +C21H30N2O2,train,10 +C21H30N2O3,train,13 +C21H30N2O4,train,24 +C21H30N2O4S,train,18 +C21H30N2O6,train,21 +C21H30N4O,train,21 +C21H30N4O2S,train,8 +C21H30N4O3S,train,8 +C21H30N4O4S2,train,9 +C21H30N4O5S,train,28 +C21H30N4OS,train,5 +C21H30N6O,train,16 +C21H30N6O2,train,61 +C21H30N6O3S,train,16 +C21H30N6O8,train,21 +C21H30NO4+,train,8 +C21H30O10,train,10 +C21H30O11,train,16 +C21H30O12,train,49 +C21H30O13,train,29 +C21H30O14,train,23 +C21H30O2,train,10 +C21H30O3,train,22 +C21H30O4,train,82 +C21H30O5,train,29 +C21H30O6,train,13 +C21H30O9,train,19 +C21H31N3O,train,8 +C21H31N3O2,train,38 +C21H31N3O3,train,34 +C21H31N3O4,train,68 +C21H31N3O5,train,29 +C21H31N5O2,train,42 +C21H31N5O3S,train,5 +C21H31N7O,train,8 +C21H31NO,train,7 +C21H32Cl2N4O,train,21 +C21H32FN3O3S,train,16 +C21H32N2O,train,12 +C21H32N2O2,train,8 +C21H32N2O3,train,32 +C21H32N2O3S,train,21 +C21H32N2O4,train,33 +C21H32N2O4S,train,15 +C21H32N4O2,train,8 +C21H32N4O3,train,85 +C21H32N4O4S,train,14 +C21H32N6O3,train,30 +C21H32O10,train,20 +C21H32O11,train,38 +C21H32O12,train,13 +C21H32O15,train,15 +C21H32O3,train,9 +C21H32O4,train,10 +C21H32O5,train,8 +C21H32O5S,train,23 +C21H32O7,train,5 +C21H32O8,train,5 +C21H33N3O,train,8 +C21H33N3O2,train,20 +C21H33N3O2S,train,10 +C21H33N3O3,train,29 +C21H33N3O3S2,train,8 +C21H33N3O5S,train,16 +C21H33N5O2,train,15 +C21H33N5O3,train,8 +C21H33NO3,train,5 +C21H34N2O3S,train,15 +C21H34N4O,train,8 +C21H34N4O2,train,18 +C21H34N4O3,train,15 +C21H34N4OS,train,21 +C21H34N6O,train,15 +C21H34N6O3,train,22 +C21H34N6OS,train,5 +C21H34O10,train,28 +C21H34O4,train,11 +C21H34O5,train,30 +C21H34O6,train,15 +C21H34O7,train,36 +C21H34O9,train,10 +C21H35N5,train,4 +C21H35N5O2,train,11 +C21H35NO,train,16 +C21H35NO2,train,8 +C21H35NO3Si,train,8 +C21H35NO5,train,8 +C21H35NO6S,train,10 +C21H36N2O3,train,8 +C21H36N4O,train,8 +C21H36N6O,train,11 +C21H36O10,train,76 +C21H36O11,train,20 +C21H36O2,train,9 +C21H36O5,train,51 +C21H36O5S,train,4 +C21H36O6,train,5 +C21H36O7,train,23 +C21H37ClN+,train,5 +C21H37N5O,train,8 +C21H37N5O2,train,19 +C21H38O10,train,21 +C21H38O12,train,17 +C21H38O9,train,18 +C21H39N3O2,train,8 +C21H39N7O12,train,18 +C21H39NO6,train,13 +C21H39NO7,train,10 +C21H41N5O11,train,10 +C21H41N5O7,train,15 +C21H41N7O12,train,16 +C21H42N6O5,train,23 +C21H42NO4+,train,14 +C21H45N3,train,5 +C21H47NO4P+,train,10 +C22H12BrN3O4S,train,5 +C22H12Cl4N2O4,train,8 +C22H12N2O2,train,6 +C22H12O5,train,16 +C22H13F3N4O2,train,5 +C22H13N3O3S,train,5 +C22H14Cl2I2N2O2,train,16 +C22H14Cl2N4O,train,10 +C22H14ClNO4S2,train,4 +C22H14FN5O2,train,22 +C22H15Br2N3O4,train,8 +C22H15BrN4O,train,5 +C22H15BrN4O2,train,7 +C22H15Cl3N2O2,train,8 +C22H15ClFN3O3,train,10 +C22H15ClFN3O4,train,5 +C22H15ClN2O4,train,16 +C22H15ClN4O2,train,5 +C22H15F2N3O2,train,20 +C22H15F3N2O4,train,5 +C22H15F3N4O2,train,55 +C22H15FN4O2S,train,14 +C22H15FN4OS,train,13 +C22H15FN6S,train,8 +C22H15N3O3,train,6 +C22H15N3O4,train,13 +C22H15NO2,train,24 +C22H15NO4S2,train,10 +C22H16ClN3O2,train,8 +C22H16ClN3O2S,train,13 +C22H16F2N2O3S2,train,5 +C22H16F2N4O2,train,10 +C22H16F4N4OS,train,15 +C22H16F4N6O2,train,26 +C22H16FN5O,train,8 +C22H16FN5O2,train,28 +C22H16N2O,train,6 +C22H16N2O2,train,29 +C22H16N2O3,train,8 +C22H16N2O3S,train,17 +C22H16N2O5S,train,10 +C22H16N4,train,6 +C22H16N4O,train,5 +C22H16N4O3,train,32 +C22H16N4O4S2,train,5 +C22H16N6O5,train,5 +C22H17BrN4O2,train,8 +C22H17Cl2N3O2S,train,23 +C22H17Cl2N3O3S,train,10 +C22H17ClFNO4,train,10 +C22H17ClN2,train,5 +C22H17ClN4O2,train,5 +C22H17ClN4O3,train,18 +C22H17ClN4O4,train,16 +C22H17F2N3O3,train,5 +C22H17F2N3O3S,train,24 +C22H17F2N5OS,train,56 +C22H17F3N4O3S,train,28 +C22H17FN2O3,train,20 +C22H17FN4O2,train,34 +C22H17FN4O2S,train,5 +C22H17N3O,train,63 +C22H17N3O2S,train,10 +C22H17N3O5,train,33 +C22H17N3O5S,train,5 +C22H17N3OS,train,8 +C22H18BrN3O3S,train,10 +C22H18BrNO4,train,5 +C22H18Cl2FN3O3S,train,13 +C22H18Cl2N2O3,train,5 +C22H18ClF2N3O4,train,15 +C22H18ClN3O2,train,8 +C22H18ClN3O3S,train,76 +C22H18ClN3O4,train,5 +C22H18ClN3O5,train,20 +C22H18ClN5O,train,31 +C22H18ClN5O2,train,10 +C22H18ClN5OS,train,13 +C22H18ClNO3,train,18 +C22H18F2N4O3,train,13 +C22H18F2N4O3S,train,10 +C22H18F3NO5,train,10 +C22H18F5N3O4,train,13 +C22H18F6N2O3,train,15 +C22H18FN3O,train,16 +C22H18FN3O3,train,26 +C22H18FN3O3S,train,52 +C22H18FN3O4S,train,21 +C22H18FN5O2S,train,14 +C22H18FN5O3S,train,13 +C22H18FN7,train,20 +C22H18FN7O,train,46 +C22H18N2,train,20 +C22H18N2O,train,12 +C22H18N2O2,train,8 +C22H18N2O3S2,train,16 +C22H18N2O4,train,13 +C22H18N2O4S,train,5 +C22H18N2O4S2,train,8 +C22H18N2O4S3,train,5 +C22H18N2O5,train,13 +C22H18N4O,train,30 +C22H18N4O2,train,26 +C22H18N4O2S,train,10 +C22H18N4O2S2,train,10 +C22H18N4O2S3,train,1 +C22H18N4O4,train,13 +C22H18N4O4S2,train,8 +C22H18N4O5,train,8 +C22H18N4OS,train,30 +C22H18N6,train,24 +C22H18N6O3,train,18 +C22H18N6OS,train,15 +C22H18N6S,train,8 +C22H18O10,train,62 +C22H18O11,train,32 +C22H18O12,train,23 +C22H18O6,train,16 +C22H18O8,train,16 +C22H19Br2FN2O,train,15 +C22H19BrF2N2O3,train,23 +C22H19BrN2O3,train,5 +C22H19BrN4O3,train,5 +C22H19Cl2N3O5,train,20 +C22H19Cl2N5O2S,train,21 +C22H19ClF3NO5,train,25 +C22H19ClFN5O2,train,13 +C22H19ClFNO5,train,5 +C22H19ClN2O2S2,train,8 +C22H19ClN2O4,train,8 +C22H19ClN2O6S,train,15 +C22H19ClN4O2,train,8 +C22H19ClN4O2S,train,5 +C22H19ClN4O3,train,5 +C22H19ClN4O4,train,43 +C22H19ClN4O5,train,42 +C22H19ClN4O5S,train,13 +C22H19ClN6O,train,5 +C22H19ClN6O2S,train,13 +C22H19ClO3,train,5 +C22H19ClO4S2,train,5 +C22H19F2N3O3,train,18 +C22H19F2N3O4S,train,13 +C22H19F2N5O2,train,14 +C22H19F3N4O,train,35 +C22H19F3N4O2,train,30 +C22H19F3N4O2S,train,26 +C22H19F3N6O,train,11 +C22H19F4N3O4S,train,21 +C22H19F4N7O,train,23 +C22H19FN2O3S,train,22 +C22H19FN4O,train,18 +C22H19FN4O4,train,29 +C22H19FN4OS,train,10 +C22H19IN4O2,train,16 +C22H19N3,train,5 +C22H19N3O,train,63 +C22H19N3O2,train,23 +C22H19N3O2S,train,32 +C22H19N3O3,train,20 +C22H19N3O3S,train,60 +C22H19N3O4,train,55 +C22H19N3O4S,train,16 +C22H19N3O5,train,26 +C22H19N3O5S,train,16 +C22H19N3O5S2,train,26 +C22H19N3O6,train,10 +C22H19N5O,train,12 +C22H19N5O4,train,16 +C22H19N5O4S,train,29 +C22H19N7O,train,23 +C22H19N7O3,train,5 +C22H19NO,train,22 +C22H19NO2,train,37 +C22H19NO3,train,62 +C22H19NO4,train,16 +C22H19NO5S,train,8 +C22H19NO6,train,5 +C22H20BrClN2O4,train,5 +C22H20BrN3O,train,6 +C22H20BrN3O3,train,20 +C22H20BrN3O3S,train,13 +C22H20BrN3O5,train,10 +C22H20BrN5O2,train,13 +C22H20Cl2F2N6O3,train,13 +C22H20Cl2N2O4,train,9 +C22H20ClFN2O2S,train,5 +C22H20ClFN4O2,train,23 +C22H20ClN3O2,train,5 +C22H20ClN3O3,train,13 +C22H20ClN3O5,train,10 +C22H20ClN5O,train,31 +C22H20ClN5O2,train,8 +C22H20ClN5O2S,train,13 +C22H20ClN5OS,train,5 +C22H20ClNO5S,train,8 +C22H20F3N3O2,train,18 +C22H20F3N5O,train,4 +C22H20F5N3O3,train,32 +C22H20FN3O2,train,25 +C22H20FN3O2S,train,8 +C22H20FN3O4,train,16 +C22H20FN5O2S,train,12 +C22H20FN5O4,train,13 +C22H20FN5OS,train,8 +C22H20FNO,train,5 +C22H20FNO2,train,10 +C22H20FNO4S2,train,13 +C22H20FNO5S,train,13 +C22H20N2,train,18 +C22H20N2O,train,19 +C22H20N2O2,train,188 +C22H20N2O2S,train,7 +C22H20N2O3,train,44 +C22H20N2O3S,train,8 +C22H20N2O4,train,77 +C22H20N2O4S,train,5 +C22H20N2O4S2,train,4 +C22H20N2O5,train,30 +C22H20N2O5S,train,18 +C22H20N2O6,train,23 +C22H20N4,train,26 +C22H20N4O,train,25 +C22H20N4O2,train,83 +C22H20N4O2S,train,24 +C22H20N4O4,train,45 +C22H20N4O4S,train,29 +C22H20N4O4S2,train,21 +C22H20N4OS,train,17 +C22H20N6O2,train,8 +C22H20N6O2S,train,5 +C22H20N6O3,train,29 +C22H20N6O4,train,10 +C22H20O11,train,55 +C22H20O13,train,28 +C22H20O7,train,5 +C22H20O8,train,10 +C22H20O9,train,8 +C22H21BrN2O5,train,5 +C22H21Cl2IN4O,train,8 +C22H21Cl2N3O3,train,5 +C22H21Cl2N3O5,train,20 +C22H21Cl3N4O,train,13 +C22H21ClF2N2O3,train,18 +C22H21ClFN3O2,train,10 +C22H21ClFN3O3S,train,13 +C22H21ClN2O2,train,8 +C22H21ClN2O3,train,5 +C22H21ClN2O3S,train,16 +C22H21ClN2O4S,train,40 +C22H21ClN2O5S2,train,22 +C22H21ClN2O6,train,10 +C22H21ClN2O8,train,39 +C22H21ClN4O2,train,5 +C22H21ClN4O3,train,18 +C22H21ClN4O4,train,26 +C22H21ClN6O2,train,16 +C22H21ClN6O3,train,8 +C22H21F2N3O,train,7 +C22H21F2N3O2S,train,10 +C22H21F2N3O3S,train,21 +C22H21F2N5O3S,train,12 +C22H21F3N4O,train,10 +C22H21F3N6,train,13 +C22H21F3N6O,train,5 +C22H21F3N6O2,train,16 +C22H21F4N3O4,train,13 +C22H21FN2O2,train,8 +C22H21FN2O4,train,23 +C22H21FN4,train,5 +C22H21FN4O,train,15 +C22H21FN4O2,train,8 +C22H21FN4O3S,train,8 +C22H21FN4O4,train,13 +C22H21N3O,train,5 +C22H21N3O2S,train,24 +C22H21N3O2S2,train,8 +C22H21N3O3,train,41 +C22H21N3O3S,train,23 +C22H21N3O4,train,86 +C22H21N3O4S,train,50 +C22H21N3O5,train,38 +C22H21N3O5S,train,13 +C22H21N4O8S2+,train,5 +C22H21N5O2,train,44 +C22H21N5O2S,train,8 +C22H21N5O3,train,10 +C22H21N5O4,train,21 +C22H21N5OS,train,21 +C22H21NO2,train,53 +C22H21NO3,train,38 +C22H21NO3S,train,8 +C22H21NO4,train,12 +C22H21NO5,train,5 +C22H21NO6,train,26 +C22H21NO7S,train,10 +C22H22BrN5O,train,10 +C22H22BrNO,train,5 +C22H22ClF2NO4,train,13 +C22H22ClFN2O2,train,18 +C22H22ClFN4O3,train,37 +C22H22ClN3O2,train,27 +C22H22ClN3O3S,train,26 +C22H22ClN3O4S,train,35 +C22H22ClN5O,train,16 +C22H22ClN5O2,train,49 +C22H22ClN5O2S,train,14 +C22H22ClN5O3,train,10 +C22H22ClN7OS2,train,16 +C22H22ClNO3S,train,24 +C22H22ClNO7,train,16 +C22H22F2N2O2,train,10 +C22H22F2N4O,train,8 +C22H22F2N4O2,train,13 +C22H22F3N3O3S2,train,18 +C22H22F3N3O4,train,17 +C22H22F3N5O2,train,18 +C22H22FN3O3,train,123 +C22H22FN3O3S,train,8 +C22H22FN3O4S,train,13 +C22H22FN5O2,train,23 +C22H22FN5O3,train,37 +C22H22FN5O4,train,15 +C22H22FN5O7,train,10 +C22H22FN5OS,train,8 +C22H22FN7,train,8 +C22H22FN7O,train,5 +C22H22FNO5S2,train,8 +C22H22FNO6S,train,8 +C22H22N2O,train,45 +C22H22N2O2,train,118 +C22H22N2O3,train,5 +C22H22N2O3S,train,46 +C22H22N2O4,train,73 +C22H22N2O4S,train,59 +C22H22N2O5,train,63 +C22H22N2O5S,train,34 +C22H22N2O5S2,train,8 +C22H22N2O6,train,10 +C22H22N2O6S2,train,8 +C22H22N2O8,train,26 +C22H22N4,train,18 +C22H22N4O,train,24 +C22H22N4O2,train,7 +C22H22N4O2S,train,34 +C22H22N4O2S2,train,8 +C22H22N4O3,train,114 +C22H22N4O3S2,train,10 +C22H22N4O4S,train,51 +C22H22N4O5,train,21 +C22H22N4O5S,train,16 +C22H22N4O5S2,train,13 +C22H22N6O,train,29 +C22H22N6O2,train,6 +C22H22N6O2S,train,8 +C22H22N6O3,train,21 +C22H22N6OS,train,16 +C22H22N8,train,3 +C22H22N8O8PS4+,train,5 +C22H22O11,train,155 +C22H22O12,train,112 +C22H22O3,train,5 +C22H22O4,train,5 +C22H22O8,train,94 +C22H22O9,train,50 +C22H23BrN4O,train,8 +C22H23ClFN3O2S,train,10 +C22H23ClFN5O,train,19 +C22H23ClFN5O3,train,10 +C22H23ClN2O2,train,36 +C22H23ClN2O4,train,15 +C22H23ClN2O4S,train,26 +C22H23ClN2O5,train,8 +C22H23ClN2O8,train,32 +C22H23ClN4O2S,train,18 +C22H23ClN4O3,train,26 +C22H23ClN6O,train,88 +C22H23F2N3O2,train,9 +C22H23F2N3O3S,train,10 +C22H23F2N3O4S,train,23 +C22H23F2N5O,train,35 +C22H23F3N4,train,6 +C22H23F3N4O,train,8 +C22H23F3N4O4,train,23 +C22H23F3N8O,train,5 +C22H23F4N5OS,train,8 +C22H23FN2O2,train,18 +C22H23FN2O3S,train,5 +C22H23FN2O3S2,train,9 +C22H23FN4,train,12 +C22H23FN4O2,train,21 +C22H23FN4O3S,train,41 +C22H23N,train,5 +C22H23N3,train,12 +C22H23N3O,train,101 +C22H23N3O2,train,132 +C22H23N3O2S,train,40 +C22H23N3O2S2,train,25 +C22H23N3O3,train,103 +C22H23N3O3S,train,41 +C22H23N3O3S2,train,24 +C22H23N3O3S3,train,19 +C22H23N3O4,train,136 +C22H23N3O4S,train,10 +C22H23N3O5S,train,33 +C22H23N3O7,train,18 +C22H23N5O,train,33 +C22H23N5O2,train,122 +C22H23N5O2S,train,29 +C22H23N5O3S,train,26 +C22H23N5O3S2,train,5 +C22H23N5O4,train,29 +C22H23N5OS,train,49 +C22H23N6O7S2+,train,10 +C22H23N7,train,12 +C22H23N7O,train,8 +C22H23N7O2,train,8 +C22H23N7O3,train,24 +C22H23N7OS,train,24 +C22H23N7OS3,train,16 +C22H23NO,train,34 +C22H23NO2,train,33 +C22H23NO4,train,5 +C22H23NO5,train,18 +C22H23NO6,train,8 +C22H23NO6S2,train,17 +C22H23NO7,train,13 +C22H24BrFN4O2,train,31 +C22H24BrN3O3S,train,10 +C22H24Cl2N2O4,train,5 +C22H24ClF4N7O2,train,16 +C22H24ClFN6O,train,8 +C22H24ClN3O,train,13 +C22H24ClN3O2,train,32 +C22H24ClN3O2S,train,8 +C22H24ClN3OS,train,8 +C22H24ClN5O2,train,17 +C22H24ClN5O3,train,8 +C22H24ClN5OS,train,8 +C22H24ClNO6S,train,5 +C22H24F2N6O2,train,15 +C22H24F3N3O2,train,38 +C22H24F3N5O2,train,23 +C22H24FN3O2,train,8 +C22H24FN3O2S,train,8 +C22H24FN3O4S,train,26 +C22H24FN3O5S2,train,16 +C22H24FN7O2,train,15 +C22H24FN7OS,train,25 +C22H24N2,train,15 +C22H24N2O,train,29 +C22H24N2O10,train,19 +C22H24N2O2,train,135 +C22H24N2O2S,train,5 +C22H24N2O3,train,106 +C22H24N2O3S,train,19 +C22H24N2O4,train,34 +C22H24N2O4S2,train,11 +C22H24N2O7S,train,75 +C22H24N2O8,train,97 +C22H24N2O9,train,79 +C22H24N4,train,16 +C22H24N4O2,train,83 +C22H24N4O2S,train,41 +C22H24N4O2S2,train,13 +C22H24N4O3,train,96 +C22H24N4O3S,train,34 +C22H24N4O3S3,train,25 +C22H24N4O4S,train,60 +C22H24N4O4S2,train,5 +C22H24N4O5,train,63 +C22H24N6O,train,20 +C22H24N6O2,train,24 +C22H24N6O2S,train,81 +C22H24N6O3,train,45 +C22H24N6O4,train,18 +C22H24N6S,train,8 +C22H24N8O,train,8 +C22H24N8O2,train,21 +C22H24N8OS,train,26 +C22H24NO4+,train,16 +C22H24O10,train,26 +C22H24O11,train,21 +C22H24O4,train,8 +C22H24O4S,train,26 +C22H24O6,train,10 +C22H24O7,train,70 +C22H24O8,train,61 +C22H24O9,train,55 +C22H25BrN2O3S,train,13 +C22H25ClFN3O3,train,21 +C22H25ClFN7O2,train,16 +C22H25ClN2OS,train,16 +C22H25ClN6O,train,6 +C22H25ClN6O2,train,16 +C22H25ClO4,train,5 +C22H25F3N2O3,train,13 +C22H25F3N4O,train,16 +C22H25FN2O2S,train,25 +C22H25FN2O3,train,15 +C22H25FN2O4,train,20 +C22H25FN2O5,train,34 +C22H25FN2O6,train,5 +C22H25FN4O2,train,60 +C22H25FN4O3S,train,16 +C22H25FN4O4,train,8 +C22H25FN6O2,train,5 +C22H25FN6O3,train,14 +C22H25FN6O4S,train,10 +C22H25N3O,train,42 +C22H25N3O2,train,52 +C22H25N3O2S,train,34 +C22H25N3O2S2,train,13 +C22H25N3O3,train,144 +C22H25N3O3S,train,40 +C22H25N3O3S2,train,5 +C22H25N3O4,train,163 +C22H25N3O4S,train,20 +C22H25N3O5,train,13 +C22H25N3O5S,train,13 +C22H25N3O5S2,train,25 +C22H25N3O6,train,15 +C22H25N3O6S2,train,15 +C22H25N3O7S,train,5 +C22H25N3OS,train,8 +C22H25N5,train,10 +C22H25N5O,train,81 +C22H25N5O2,train,53 +C22H25N5O3,train,15 +C22H25N5O3S,train,46 +C22H25N5O4,train,79 +C22H25N5O5,train,29 +C22H25N5OS,train,8 +C22H25N7O,train,19 +C22H25N7O2,train,38 +C22H25N9O,train,10 +C22H25NO,train,16 +C22H25NO2,train,16 +C22H25NO3,train,59 +C22H25NO3S,train,22 +C22H25NO4,train,31 +C22H25NO5,train,31 +C22H25NO6,train,27 +C22H26ClFN2O2,train,8 +C22H26ClN3O4,train,8 +C22H26ClN3O5,train,17 +C22H26ClN5,train,5 +C22H26ClNO4,train,8 +C22H26F2N2,train,8 +C22H26F2N2O3S,train,10 +C22H26F2N4O2,train,22 +C22H26F2N4O3S,train,13 +C22H26F2N6O,train,19 +C22H26F3N3O,train,5 +C22H26FN3O2,train,42 +C22H26FN3O3,train,33 +C22H26FN5O2S,train,10 +C22H26FN5O3S,train,20 +C22H26FN5O4,train,8 +C22H26FN7O2,train,16 +C22H26FNO3,train,28 +C22H26N2O2,train,39 +C22H26N2O3,train,94 +C22H26N2O3S,train,38 +C22H26N2O4S,train,23 +C22H26N2O4S2,train,22 +C22H26N2O5S,train,76 +C22H26N2O5S2,train,30 +C22H26N2O6,train,5 +C22H26N4O2,train,28 +C22H26N4O2S,train,21 +C22H26N4O3,train,119 +C22H26N4O3S,train,21 +C22H26N4O5S2,train,35 +C22H26N4OS,train,8 +C22H26N6O2,train,83 +C22H26N6O2S,train,15 +C22H26N6O3,train,21 +C22H26N6O4,train,13 +C22H26N6O4S,train,16 +C22H26N6OS,train,8 +C22H26NO3+,train,16 +C22H26O10,train,35 +C22H26O11,train,104 +C22H26O13,train,26 +C22H26O4,train,8 +C22H26O5,train,31 +C22H26O7,train,66 +C22H26O8,train,34 +C22H27ClFN7O4S,train,26 +C22H27ClN2O3S,train,12 +C22H27ClN4O3,train,8 +C22H27ClN4O5,train,10 +C22H27ClN6O,train,8 +C22H27F2N5O,train,15 +C22H27F2N5O3,train,19 +C22H27F3N4O3S,train,13 +C22H27F3N6O2,train,8 +C22H27FN2O3,train,8 +C22H27FN2O4S,train,14 +C22H27FN4O2,train,44 +C22H27FN6OS,train,8 +C22H27N3O,train,26 +C22H27N3O2S,train,50 +C22H27N3O3,train,34 +C22H27N3O3S,train,73 +C22H27N3O3S2,train,13 +C22H27N3O4,train,61 +C22H27N3O5S,train,54 +C22H27N3O5S2,train,21 +C22H27N3O6,train,8 +C22H27N5O,train,8 +C22H27N5O2,train,97 +C22H27N5O2S,train,8 +C22H27N5O3,train,35 +C22H27N5O3S,train,48 +C22H27N5O4,train,61 +C22H27N5OS,train,12 +C22H27N7,train,6 +C22H27N7O,train,5 +C22H27N7O2S,train,8 +C22H27N7O2S2,train,6 +C22H27N7O4,train,5 +C22H27N7OS,train,11 +C22H27NO2,train,66 +C22H27NO3S,train,19 +C22H27NO4,train,39 +C22H27NO5,train,16 +C22H27NO5S,train,13 +C22H27NO6,train,5 +C22H27NO7,train,10 +C22H27NO7S,train,5 +C22H28Cl2O4,train,5 +C22H28ClN3O3,train,8 +C22H28ClN5O2,train,13 +C22H28ClN5O5,train,5 +C22H28F2O5,train,74 +C22H28FN3O,train,8 +C22H28FN3O2,train,26 +C22H28FN3O6S,train,37 +C22H28FN5O,train,8 +C22H28FN9O3S,train,21 +C22H28FNO3,train,8 +C22H28N2O,train,13 +C22H28N2O3,train,41 +C22H28N2O3S,train,39 +C22H28N2O4S,train,53 +C22H28N2O4S2,train,7 +C22H28N2O5,train,16 +C22H28N2O5S,train,37 +C22H28N2O6S,train,21 +C22H28N2O7,train,16 +C22H28N4O,train,8 +C22H28N4O2,train,91 +C22H28N4O2S,train,17 +C22H28N4O3,train,72 +C22H28N4O3S,train,34 +C22H28N4O4,train,16 +C22H28N4O4S,train,17 +C22H28N4O5S2,train,5 +C22H28N4O6,train,52 +C22H28N4O8S2,train,10 +C22H28N6O2,train,62 +C22H28N6O2S,train,21 +C22H28N6O3S,train,40 +C22H28N8O,train,5 +C22H28O10,train,9 +C22H28O11,train,17 +C22H28O12,train,18 +C22H28O13,train,13 +C22H28O2S2,train,5 +C22H28O3,train,26 +C22H28O5,train,99 +C22H28O6,train,55 +C22H28O7,train,38 +C22H29ClN4O4S,train,17 +C22H29ClN4OS,train,8 +C22H29ClO5,train,40 +C22H29ClO6,train,18 +C22H29F2N3O3,train,18 +C22H29F3N4O2,train,12 +C22H29FN3O9P,train,60 +C22H29FN4O,train,8 +C22H29FN4O3S,train,11 +C22H29FN4O4,train,5 +C22H29FO4,train,57 +C22H29N3O2,train,13 +C22H29N3O2S,train,11 +C22H29N3O3,train,63 +C22H29N3O3S,train,23 +C22H29N3O3S2,train,13 +C22H29N3O4,train,36 +C22H29N3O5,train,59 +C22H29N3O5S,train,90 +C22H29N3S2,train,26 +C22H29N5O,train,20 +C22H29N5O2,train,57 +C22H29N5O2S,train,10 +C22H29N5O3,train,29 +C22H29N5O3S,train,34 +C22H29N5O4,train,8 +C22H29N5O4S,train,10 +C22H29N5O8,train,25 +C22H29N7O,train,56 +C22H29N7O5,train,42 +C22H29N9O,train,8 +C22H29NO12,train,13 +C22H29NO6S,train,11 +C22H29NO7,train,10 +C22H30ClN3O3,train,8 +C22H30ClN5OS,train,17 +C22H30FN3O7,train,20 +C22H30FN5O3S,train,11 +C22H30N2O,train,43 +C22H30N2O2,train,16 +C22H30N2O2S,train,8 +C22H30N2O3,train,8 +C22H30N2O4S,train,13 +C22H30N2O5S2,train,16 +C22H30N4O,train,8 +C22H30N4O2,train,23 +C22H30N4O2S,train,8 +C22H30N4O3,train,65 +C22H30N4O3S,train,74 +C22H30N4O4,train,8 +C22H30N4O4S,train,22 +C22H30N4O4S2,train,5 +C22H30N4O5,train,12 +C22H30N4O5S,train,25 +C22H30N4O6,train,21 +C22H30N6O,train,13 +C22H30N6O3,train,8 +C22H30N6O4S,train,60 +C22H30N6OS,train,26 +C22H30O11,train,10 +C22H30O14,train,51 +C22H30O4,train,51 +C22H30O5,train,62 +C22H30O7,train,23 +C22H30O8,train,20 +C22H31F3N4O,train,8 +C22H31N3O,train,8 +C22H31N3O2,train,13 +C22H31N3O2S,train,29 +C22H31N3O3,train,55 +C22H31N3O4,train,13 +C22H31N3O6S2,train,42 +C22H31N5O,train,8 +C22H31N5O2,train,54 +C22H31N5O2S,train,5 +C22H31N5O5,train,28 +C22H31N7O,train,8 +C22H31N9O,train,15 +C22H31NO,train,48 +C22H31NO3,train,55 +C22H31NO4,train,8 +C22H32Cl2N2O4,train,13 +C22H32F4N2O2,train,16 +C22H32N2O2,train,17 +C22H32N4O2,train,16 +C22H32N4O3,train,13 +C22H32N4O3S,train,32 +C22H32N4O5S,train,32 +C22H32N6O,train,15 +C22H32N6O3,train,8 +C22H32NO5+,train,8 +C22H32O11,train,15 +C22H32O3,train,39 +C22H32O4,train,45 +C22H32O5,train,18 +C22H32O6,train,36 +C22H32O7,train,10 +C22H32O8,train,10 +C22H33ClO8,train,5 +C22H33N2O2+,train,8 +C22H33N3O2,train,20 +C22H33N3O2S,train,16 +C22H33N3O4,train,40 +C22H33N3O5,train,21 +C22H33N5O2,train,12 +C22H33N5O3,train,8 +C22H33N5O4S2,train,8 +C22H33N7O,train,8 +C22H33NO2,train,8 +C22H33NO3,train,7 +C22H33NO4,train,10 +C22H33NO5,train,49 +C22H33NO6,train,46 +C22H34N2O3S,train,26 +C22H34N4O2,train,37 +C22H34N4O4,train,13 +C22H34N4O5,train,25 +C22H34N4O5S,train,21 +C22H34N6O,train,16 +C22H34O10,train,5 +C22H34O12,train,18 +C22H34O14,train,21 +C22H34O4,train,7 +C22H34O5,train,70 +C22H34O7,train,46 +C22H35FN2O2,train,8 +C22H35N3O,train,8 +C22H35N3O2,train,18 +C22H35N3O3,train,18 +C22H35N3O3S,train,12 +C22H35N3O4S,train,8 +C22H35N5O,train,8 +C22H35N5O2,train,13 +C22H35N7O,train,16 +C22H35NO4,train,6 +C22H36N2O3,train,8 +C22H36N2O4,train,16 +C22H36N2O5S,train,41 +C22H36N6O2,train,14 +C22H36N6O2S,train,8 +C22H36O12,train,16 +C22H36O4,train,5 +C22H36O5,train,36 +C22H36O7,train,15 +C22H37BrN4OSi,train,5 +C22H37N3O2,train,15 +C22H37NO,train,5 +C22H38N2,train,8 +C22H38O10,train,16 +C22H38O7,train,28 +C22H40O12,train,14 +C22H41NO7,train,54 +C22H42N4O8S2,train,20 +C22H43N5O13,train,19 +C22H47NO7P+,train,8 +C23H11ClN4,train,13 +C23H13F9N4O3S,train,8 +C23H14ClFN4O2,train,9 +C23H14F2N4O,train,6 +C23H15ClN4O4,train,7 +C23H15F2NO2,train,16 +C23H15F7N2O4,train,23 +C23H15F8N3OS,train,42 +C23H15N7O3,train,5 +C23H15N7S2,train,8 +C23H16ClFN6OS,train,10 +C23H16ClN3O4,train,10 +C23H16F3N3O3,train,26 +C23H16F3N3O6,train,18 +C23H16F7N5O2,train,45 +C23H16FN3O3S,train,15 +C23H16O11,train,25 +C23H16O6,train,45 +C23H17Cl2F3N2O4S,train,13 +C23H17Cl2N5O4,train,20 +C23H17F2N5O,train,11 +C23H17F3N4O2S2,train,16 +C23H17F3N4O3S2,train,16 +C23H17F3N4O4,train,29 +C23H17F3N6O2S,train,21 +C23H17FN6O,train,31 +C23H17N3O,train,13 +C23H17N3O3,train,22 +C23H17N3O3S2,train,10 +C23H17NO5,train,5 +C23H18BrN3O3,train,13 +C23H18Cl3FN4O3S,train,20 +C23H18ClF2N3O2S,train,13 +C23H18ClN3O2,train,5 +C23H18ClN3O2S,train,10 +C23H18ClN5O3,train,16 +C23H18F2N4O3,train,31 +C23H18FN3O2,train,9 +C23H18FN3O2S,train,23 +C23H18FN3O3,train,21 +C23H18FN5O2,train,28 +C23H18N2O,train,5 +C23H18N2O2S,train,10 +C23H18N2O4,train,47 +C23H18N2O5,train,13 +C23H18N4O3,train,24 +C23H18N4O5S,train,16 +C23H18N4OS,train,5 +C23H18N6O2S,train,14 +C23H19BrN2O2,train,21 +C23H19ClF2N2O3,train,15 +C23H19ClFN3O3,train,10 +C23H19ClN2O4S,train,8 +C23H19ClN2O6,train,13 +C23H19ClN2O6S,train,10 +C23H19ClN4O2,train,8 +C23H19ClN4O5S,train,10 +C23H19ClN6O4,train,10 +C23H19F2N3O3,train,8 +C23H19F2N5O2,train,16 +C23H19F3N2O3,train,24 +C23H19F3N4O3,train,10 +C23H19F3N8O,train,21 +C23H19F6N5O3,train,24 +C23H19FN2O,train,18 +C23H19FN2O7,train,13 +C23H19FN4O3,train,23 +C23H19N3O,train,15 +C23H19N3O2,train,25 +C23H19N3O3S,train,16 +C23H19N3O3S2,train,26 +C23H19N3O3S3,train,16 +C23H19N3O4S,train,10 +C23H19N3O5S,train,26 +C23H19N5O2,train,21 +C23H19N5O3,train,40 +C23H19N5O4,train,10 +C23H19N5OS,train,13 +C23H19NO3,train,10 +C23H20BrNO4,train,8 +C23H20Cl2F3N5O2S,train,15 +C23H20Cl2N4O2S,train,10 +C23H20ClF3N4O3,train,10 +C23H20ClF3N4O5,train,9 +C23H20ClN3O3S2,train,16 +C23H20ClN3O7,train,10 +C23H20ClN5O,train,13 +C23H20ClN5O2,train,23 +C23H20ClN5O2S,train,16 +C23H20ClN5O3S,train,23 +C23H20F2N2O4,train,16 +C23H20F2N5O5PS,train,32 +C23H20F3N5O,train,9 +C23H20F3N5O2S2,train,47 +C23H20FN3O4,train,5 +C23H20FN3O5,train,15 +C23H20FN5O2,train,19 +C23H20FN7O,train,10 +C23H20FNO5,train,13 +C23H20N2O2,train,26 +C23H20N2O2S,train,13 +C23H20N2O3,train,12 +C23H20N2O3S,train,26 +C23H20N2O4,train,65 +C23H20N2O4S,train,8 +C23H20N2O5,train,36 +C23H20N2O5S,train,8 +C23H20N2O6,train,13 +C23H20N4O,train,31 +C23H20N4O2S2,train,5 +C23H20N4O3,train,30 +C23H20N4O3S,train,10 +C23H20N4O4,train,8 +C23H20N4O5,train,15 +C23H20N4OS2,train,8 +C23H20N6O,train,75 +C23H20O11,train,18 +C23H20O3,train,5 +C23H20O5,train,16 +C23H21BrN2O2,train,10 +C23H21Cl2FN4O3,train,21 +C23H21Cl3N2O3,train,7 +C23H21ClN2O3,train,20 +C23H21ClN2O4S,train,17 +C23H21ClN2O5,train,18 +C23H21ClN2O6S,train,17 +C23H21ClN4O3,train,44 +C23H21ClN4O4,train,23 +C23H21F2N3O2,train,27 +C23H21F2N3O2S,train,12 +C23H21F3N4O2,train,16 +C23H21F3N6S,train,21 +C23H21FN2O3,train,17 +C23H21FN2O3S,train,13 +C23H21FN2O5,train,5 +C23H21FN4O4,train,21 +C23H21FN6O,train,13 +C23H21FN6O2,train,25 +C23H21IN2O3,train,13 +C23H21N3O,train,13 +C23H21N3O2S,train,16 +C23H21N3O3,train,23 +C23H21N3O3S,train,56 +C23H21N3O4,train,50 +C23H21N3O4S,train,45 +C23H21N5O,train,5 +C23H21N5O2,train,24 +C23H21N5O3,train,45 +C23H21N5O3S,train,49 +C23H21N5O4,train,49 +C23H21N5OS,train,16 +C23H21N7O,train,20 +C23H21N7O3,train,13 +C23H21N7OS,train,26 +C23H21NO,train,16 +C23H21NO2,train,25 +C23H21NO5,train,10 +C23H21NO7S2,train,8 +C23H21NO8,train,5 +C23H22Cl2FN5O3,train,10 +C23H22ClFN4O2,train,8 +C23H22ClN3O2,train,5 +C23H22ClN3O4,train,24 +C23H22ClN3O5,train,16 +C23H22ClN5O,train,5 +C23H22ClN5O2,train,39 +C23H22ClN5O3,train,32 +C23H22ClNO5,train,24 +C23H22F2N2O4,train,13 +C23H22F2N4O,train,8 +C23H22F3N3O2,train,17 +C23H22F3N3O3,train,26 +C23H22F3N3O5,train,21 +C23H22F3N5O,train,22 +C23H22F3N5OS,train,13 +C23H22F4N6O2,train,13 +C23H22FN3O2,train,21 +C23H22FN3O2S,train,21 +C23H22FN3O3,train,22 +C23H22FN3O4,train,32 +C23H22FN3O4S,train,6 +C23H22FN3O5,train,13 +C23H22FN3O7,train,5 +C23H22FN5O,train,13 +C23H22FN5O2,train,13 +C23H22FN5O4S,train,22 +C23H22FN7O3,train,19 +C23H22FNO4,train,13 +C23H22N2O2,train,27 +C23H22N2O3,train,39 +C23H22N2O3S,train,38 +C23H22N2O3S2,train,5 +C23H22N2O4,train,73 +C23H22N2O4S,train,26 +C23H22N2O4S2,train,13 +C23H22N2O5S,train,8 +C23H22N2O7,train,8 +C23H22N4O2,train,37 +C23H22N4O2S,train,8 +C23H22N4O3,train,48 +C23H22N4O3S,train,102 +C23H22N4O3S2,train,13 +C23H22N4O4S,train,13 +C23H22N4O4S2,train,10 +C23H22N4O5,train,38 +C23H22N4O5S2,train,13 +C23H22N4O6,train,18 +C23H22N6O,train,8 +C23H22N6O2,train,66 +C23H22N6O2S,train,54 +C23H22N6O3,train,13 +C23H22N6O4,train,10 +C23H22N6O4S,train,13 +C23H22N8O,train,42 +C23H22O11,train,23 +C23H22O12,train,13 +C23H22O13,train,18 +C23H22O6,train,10 +C23H22O7,train,47 +C23H22O8,train,18 +C23H23BrN4O2,train,18 +C23H23Cl2N3O3,train,21 +C23H23Cl2N5,train,5 +C23H23ClFNO5,train,36 +C23H23ClN2O3,train,31 +C23H23ClN2O4,train,5 +C23H23ClN2O5S,train,13 +C23H23ClN4O2,train,5 +C23H23ClN4O3S,train,23 +C23H23ClN6O2,train,15 +C23H23F2N3O3,train,31 +C23H23F2N3O4,train,8 +C23H23F2N5O2,train,8 +C23H23F2NO3,train,1 +C23H23F3N2O4,train,37 +C23H23F3N4O2,train,17 +C23H23F3N4O4,train,13 +C23H23F3N6O3,train,8 +C23H23FN2O4S,train,19 +C23H23FN2O5,train,21 +C23H23FN2O6,train,8 +C23H23FN4O,train,18 +C23H23FN4O2,train,16 +C23H23FN4O2S,train,59 +C23H23FN4O3,train,16 +C23H23FN4O4,train,16 +C23H23FN4O4S,train,21 +C23H23FN4S,train,6 +C23H23FN6O,train,19 +C23H23FN6O2,train,8 +C23H23FN6O3,train,21 +C23H23N3O3S,train,49 +C23H23N3O4,train,54 +C23H23N3O4S,train,97 +C23H23N3O5,train,55 +C23H23N3O6,train,24 +C23H23N5,train,8 +C23H23N5O2,train,122 +C23H23N5O3,train,44 +C23H23N5O3S,train,23 +C23H23N5O4,train,66 +C23H23N5O5S,train,16 +C23H23N5OS,train,8 +C23H23N7O,train,18 +C23H23N7O2,train,24 +C23H23N7O3,train,5 +C23H23N7O5,train,29 +C23H23NO2,train,16 +C23H23NO3S,train,26 +C23H23NO4S,train,5 +C23H23NO5,train,21 +C23H23NO6,train,28 +C23H23NO7,train,20 +C23H24Cl2N2O6S,train,23 +C23H24ClFN4O3,train,10 +C23H24ClN3O2,train,5 +C23H24ClN3O3,train,18 +C23H24ClN3O3S,train,10 +C23H24ClN3O4,train,45 +C23H24ClN3O5,train,17 +C23H24ClN5O,train,5 +C23H24F2N2O2,train,5 +C23H24F2N2O5,train,13 +C23H24F2N4O3S,train,29 +C23H24F3N3O,train,5 +C23H24F3N3O2,train,8 +C23H24F3N5O,train,8 +C23H24FN3O2,train,31 +C23H24FN3O3,train,5 +C23H24FN3O3S,train,12 +C23H24FN5O,train,5 +C23H24FN5O3,train,8 +C23H24FN7,train,12 +C23H24N2O,train,29 +C23H24N2O2,train,29 +C23H24N2O2S,train,16 +C23H24N2O3,train,13 +C23H24N2O3S,train,52 +C23H24N2O4S,train,104 +C23H24N2O4S2,train,8 +C23H24N2O5,train,18 +C23H24N4O,train,55 +C23H24N4O2,train,47 +C23H24N4O2S,train,25 +C23H24N4O3S,train,66 +C23H24N4O4,train,87 +C23H24N4O4S,train,40 +C23H24N4O5,train,23 +C23H24N4O5S,train,10 +C23H24N6,train,21 +C23H24N6O,train,57 +C23H24N6O2,train,25 +C23H24N6O3,train,13 +C23H24N6O3S2,train,13 +C23H24N8O2,train,18 +C23H24N8O4S,train,12 +C23H24O10S,train,5 +C23H24O12,train,41 +C23H24O13,train,5 +C23H24O3,train,5 +C23H24O4,train,47 +C23H24O5,train,27 +C23H24O6,train,45 +C23H24O7,train,15 +C23H25ClFN5,train,5 +C23H25ClFN5O3,train,18 +C23H25ClFN7O,train,2 +C23H25ClN2O3,train,14 +C23H25ClN2O3S,train,5 +C23H25ClN2O4S,train,26 +C23H25ClN4O2S,train,44 +C23H25ClN4O3,train,8 +C23H25ClN6O3,train,10 +C23H25ClN8OS,train,10 +C23H25F2N3O3,train,5 +C23H25F3N2OS,train,16 +C23H25F3N4O3,train,26 +C23H25F3N4O3S,train,14 +C23H25F4N3O3S,train,29 +C23H25FN2O3,train,56 +C23H25FN4O2,train,10 +C23H25FN4O3,train,5 +C23H25FN4O4,train,36 +C23H25IN2O3,train,8 +C23H25N2+,train,6 +C23H25N3O,train,32 +C23H25N3O2,train,50 +C23H25N3O3,train,140 +C23H25N3O3S,train,37 +C23H25N3O4,train,50 +C23H25N3O4S2,train,26 +C23H25N3O6,train,29 +C23H25N3O6S,train,18 +C23H25N5O,train,28 +C23H25N5O2,train,65 +C23H25N5O3,train,81 +C23H25N5O3S,train,36 +C23H25N5O4,train,26 +C23H25N6O5S2+,train,5 +C23H25N7,train,8 +C23H25N7O2,train,36 +C23H25N7O3,train,8 +C23H25N7OS,train,12 +C23H25N9O,train,10 +C23H25N9O3S,train,13 +C23H25NO2,train,8 +C23H25NO4S,train,8 +C23H25NO5S,train,5 +C23H25NO6,train,1 +C23H26ClFN2O2,train,8 +C23H26ClFN4O2,train,13 +C23H26ClN3O2,train,20 +C23H26ClN3O3,train,39 +C23H26ClN3O4S,train,24 +C23H26ClN7O3,train,16 +C23H26ClNO5,train,12 +C23H26ClNO6,train,13 +C23H26F2N6O,train,5 +C23H26F3N5O,train,8 +C23H26FN3O2,train,19 +C23H26FN3O3S,train,8 +C23H26FN5O2,train,15 +C23H26FN5O3,train,13 +C23H26FN6O9P,train,84 +C23H26IN7O2S,train,11 +C23H26N2,train,8 +C23H26N2O2,train,84 +C23H26N2O3,train,36 +C23H26N2O4,train,47 +C23H26N2O5,train,55 +C23H26N2O5S,train,10 +C23H26N2O6,train,5 +C23H26N2O6S2,train,5 +C23H26N4O,train,20 +C23H26N4O2,train,64 +C23H26N4O2S,train,49 +C23H26N4O3,train,106 +C23H26N4O4,train,67 +C23H26N4O4S,train,8 +C23H26N4O4S2,train,18 +C23H26N4O5,train,76 +C23H26N6O2,train,57 +C23H26N6O3S,train,5 +C23H26N6O4S,train,8 +C23H26N6O4S2,train,26 +C23H26N6OS,train,14 +C23H26N8O2,train,5 +C23H26O10,train,10 +C23H26O12,train,18 +C23H26O4,train,23 +C23H26O5,train,29 +C23H26O7,train,22 +C23H27BrFNO2,train,8 +C23H27ClN2O4,train,22 +C23H27ClO4,train,10 +C23H27ClO7,train,26 +C23H27F2N3O3,train,12 +C23H27F3N6O3,train,8 +C23H27F4N3O4S,train,5 +C23H27FN2O3,train,66 +C23H27FN2O4,train,5 +C23H27FN4O2,train,35 +C23H27FN6O3,train,5 +C23H27FN8O2,train,26 +C23H27N3O3S2,train,16 +C23H27N3O4,train,61 +C23H27N3O5,train,68 +C23H27N3O5S,train,37 +C23H27N3O6S,train,39 +C23H27N3O7,train,22 +C23H27N5,train,8 +C23H27N5O,train,26 +C23H27N5O2S,train,87 +C23H27N5O3,train,26 +C23H27N5O3S,train,10 +C23H27N5O7S,train,31 +C23H27N7O,train,8 +C23H27N7O3S2,train,12 +C23H27NO2,train,8 +C23H27NO4,train,10 +C23H27NO4S,train,27 +C23H27NO5,train,23 +C23H27NO6,train,25 +C23H28BrN7O3S,train,19 +C23H28BrNO6,train,10 +C23H28ClN3O2S,train,8 +C23H28ClN3O3,train,10 +C23H28ClN3O5S,train,34 +C23H28F2N6O4S,train,26 +C23H28F3N5O2,train,8 +C23H28F3N5O2S,train,13 +C23H28FN3O2,train,50 +C23H28FN3O3,train,21 +C23H28FN5O2,train,11 +C23H28FN5O3,train,5 +C23H28FN5OS,train,10 +C23H28FN7O,train,22 +C23H28N2O,train,8 +C23H28N2O2,train,28 +C23H28N2O3,train,39 +C23H28N2O3S,train,9 +C23H28N2O4S,train,23 +C23H28N2O5,train,30 +C23H28N2O5S2,train,32 +C23H28N2O6S,train,18 +C23H28N2O7,train,8 +C23H28N2O8,train,12 +C23H28N4O,train,25 +C23H28N4O2,train,40 +C23H28N4O2S,train,30 +C23H28N4O3,train,8 +C23H28N4O3S,train,8 +C23H28N4O3S2,train,10 +C23H28N4O4,train,32 +C23H28N4O5,train,13 +C23H28N4OS,train,14 +C23H28N6,train,8 +C23H28N6O3,train,21 +C23H28N6OS,train,26 +C23H28N8O,train,20 +C23H28N8O4,train,12 +C23H28N8OS,train,10 +C23H28O10,train,50 +C23H28O11,train,100 +C23H28O12,train,38 +C23H28O13,train,39 +C23H28O13S,train,11 +C23H28O6,train,78 +C23H28O7,train,72 +C23H28O9,train,3 +C23H29ClFN3O4,train,16 +C23H29ClN4O2S,train,58 +C23H29ClN4O3,train,16 +C23H29ClO5,train,6 +C23H29F4N3O5S,train,26 +C23H29FN6O,train,18 +C23H29N3O2,train,48 +C23H29N3O2S,train,40 +C23H29N3O2S2,train,16 +C23H29N3O3,train,70 +C23H29N3O3S,train,10 +C23H29N3O3S2,train,13 +C23H29N3O4,train,68 +C23H29N3O4S,train,5 +C23H29N3O4S2,train,13 +C23H29N3O5S,train,14 +C23H29N3O6,train,18 +C23H29N5O,train,31 +C23H29N5O2,train,7 +C23H29N5O4,train,29 +C23H29N5O4S,train,26 +C23H29N5O8S2,train,36 +C23H29N7O,train,13 +C23H29N7O3,train,11 +C23H29N7O6,train,13 +C23H29NO2,train,8 +C23H29NO3,train,5 +C23H29NO5S2,train,5 +C23H29NO6,train,8 +C23H29NOS,train,26 +C23H30ClN3O,train,27 +C23H30FN3,train,13 +C23H30N2O2,train,5 +C23H30N2O3S,train,5 +C23H30N2O4S,train,21 +C23H30N2O5S,train,8 +C23H30N2O6,train,8 +C23H30N4O2,train,20 +C23H30N4O3,train,10 +C23H30N4O4S,train,9 +C23H30N4O4S2,train,5 +C23H30N4O5,train,39 +C23H30N6O2,train,8 +C23H30N6O3S,train,23 +C23H30N6O5,train,16 +C23H30N6OS,train,5 +C23H30N8O3S,train,8 +C23H30NO3+,train,16 +C23H30O12,train,41 +C23H30O13,train,25 +C23H30O3,train,10 +C23H30O4,train,20 +C23H31Cl2N7O,train,5 +C23H31ClO3,train,8 +C23H31ClO4,train,6 +C23H31FO6,train,33 +C23H31N3O,train,8 +C23H31N3O2,train,20 +C23H31N3O3,train,20 +C23H31N3O3S,train,5 +C23H31N3O4S,train,57 +C23H31N3O4S2,train,5 +C23H31N3O5S2,train,27 +C23H31N5O,train,47 +C23H31N5O2,train,16 +C23H31N5O3,train,58 +C23H31N5O4,train,23 +C23H31N5OS,train,8 +C23H31N7O,train,8 +C23H31NO2,train,8 +C23H31NO3,train,8 +C23H31NO4,train,16 +C23H31NO5,train,15 +C23H31NO6,train,11 +C23H31NO7,train,16 +C23H32Cl2NO6P,train,21 +C23H32F3N5O4,train,21 +C23H32FN3O2,train,8 +C23H32FN3O3S,train,21 +C23H32N2O3S,train,21 +C23H32N2O4S,train,24 +C23H32N2O5,train,37 +C23H32N2O6S2,train,5 +C23H32N4O,train,8 +C23H32N4O2,train,26 +C23H32N4O2S,train,18 +C23H32N4O3S,train,37 +C23H32N4O3S2,train,8 +C23H32N4O4,train,5 +C23H32N4O4S2,train,16 +C23H32N4O6S,train,14 +C23H32N6O,train,13 +C23H32N6O4S,train,40 +C23H32N6O5S,train,36 +C23H32N8O7,train,10 +C23H32O2,train,8 +C23H32O3,train,8 +C23H32O4,train,28 +C23H32O5,train,24 +C23H32O6,train,75 +C23H32O7,train,53 +C23H32O9,train,28 +C23H33N2O+,train,13 +C23H33N3O,train,8 +C23H33N3O2,train,16 +C23H33N3O3,train,13 +C23H33N3O3S,train,8 +C23H33N3O4,train,9 +C23H33N3O5S,train,21 +C23H33N5O,train,26 +C23H33N5O2,train,35 +C23H33N5O3S,train,19 +C23H33N5O5S,train,15 +C23H33N7O2,train,5 +C23H33NO,train,6 +C23H34ClN,train,8 +C23H34N2O3,train,13 +C23H34N3O10P,train,13 +C23H34N4O,train,5 +C23H34N4O2,train,30 +C23H34N4O2S,train,8 +C23H34N4O3,train,16 +C23H34N6O2S2,train,8 +C23H34O15,train,27 +C23H34O16,train,10 +C23H34O4,train,10 +C23H34O6,train,14 +C23H34O8,train,5 +C23H35N3O2,train,19 +C23H35N3O3S,train,15 +C23H35N5O,train,5 +C23H35N5O2,train,5 +C23H35N5O4S,train,8 +C23H35NO,train,7 +C23H35NO2S,train,5 +C23H36N2O2,train,12 +C23H36N2O4,train,36 +C23H36N6O4,train,10 +C23H36N6O5S,train,37 +C23H36N6S,train,20 +C23H36O13,train,16 +C23H36O6,train,13 +C23H36O7,train,21 +C23H37N5O4S2,train,38 +C23H37NO6,train,5 +C23H38N4O2,train,10 +C23H38N6O,train,6 +C23H38O17,train,14 +C23H39N5O5S2,train,18 +C23H39NO19,train,17 +C23H40N2O3,train,16 +C23H40N6O,train,18 +C23H40O5,train,16 +C23H40O6,train,38 +C23H42O12,train,59 +C23H45N3O5,train,13 +C23H45N5O14,train,5 +C23H46NO4+,train,24 +C23H46NO7P,train,10 +C24H12F6N4O2,train,18 +C24H14O5,train,11 +C24H15ClN6O3S,train,5 +C24H15F2N3,train,12 +C24H15F3N4O,train,5 +C24H15FN4O4S,train,5 +C24H16BrFN2O4,train,10 +C24H16Cl2F2N6O,train,15 +C24H16ClNO4,train,5 +C24H16F3NO4,train,8 +C24H16F4N6O2,train,18 +C24H16F6N6O,train,14 +C24H16FN3O5S,train,5 +C24H16FN5O,train,8 +C24H16N2,train,8 +C24H16N4S,train,8 +C24H16N6,train,10 +C24H16O5,train,9 +C24H17BrCl2FN3O5S,train,12 +C24H17ClF2N2O2,train,14 +C24H17ClF2N6O4,train,12 +C24H17N3O2,train,8 +C24H17N3O3,train,13 +C24H17N3O5,train,4 +C24H17N3O6,train,13 +C24H17N5O3,train,13 +C24H18ClF2N4O7P,train,13 +C24H18ClFN4O2,train,15 +C24H18ClN3O3,train,10 +C24H18ClN5O4,train,1 +C24H18F2N2O5,train,43 +C24H18F3N3O3S2,train,16 +C24H18FN3O2,train,13 +C24H18FN5O2,train,22 +C24H18N2O3,train,23 +C24H18N2O3S,train,6 +C24H18N2O4S,train,1 +C24H18N4O,train,5 +C24H18N6O,train,20 +C24H18N6OS,train,8 +C24H18O7,train,8 +C24H19BFNO5S,train,6 +C24H19Cl2F3N2O5S,train,13 +C24H19ClN4O3,train,12 +C24H19ClN4O5,train,18 +C24H19FN4O3,train,25 +C24H19FN4O4S,train,5 +C24H19N,train,4 +C24H19N3O2,train,20 +C24H19N3O3,train,32 +C24H19N3O3S,train,5 +C24H19N3O6,train,5 +C24H19N3O7S,train,8 +C24H19N5O2S,train,9 +C24H19NO5,train,50 +C24H19NO7S,train,13 +C24H20Cl2FN5O2,train,14 +C24H20Cl2N2OS,train,16 +C24H20ClN3O3,train,22 +C24H20ClN3O4,train,10 +C24H20ClN5O2,train,15 +C24H20ClN5O3,train,5 +C24H20ClN7OS,train,16 +C24H20FN3O3S,train,10 +C24H20FN3O5S,train,20 +C24H20FN5O2,train,49 +C24H20FN5O2S,train,8 +C24H20N2O2S,train,11 +C24H20N2O3,train,10 +C24H20N2O4,train,23 +C24H20N2O4S2,train,13 +C24H20N2O5,train,38 +C24H20N4O,train,29 +C24H20N4O2,train,26 +C24H20N4O2S,train,48 +C24H20N4O3,train,18 +C24H20N4O3S,train,5 +C24H20N4O4,train,4 +C24H20N4O5,train,9 +C24H20N6O,train,13 +C24H20N6O2,train,25 +C24H20N6O2S,train,8 +C24H20N6O3,train,51 +C24H20O12,train,13 +C24H21BrFN5O2,train,23 +C24H21Cl2NO5,train,10 +C24H21ClFN5O3,train,5 +C24H21ClN3OS3+,train,8 +C24H21ClN4O4,train,25 +C24H21F2N5O,train,21 +C24H21F2NO3,train,49 +C24H21F2NO4,train,13 +C24H21F3N2O4S,train,20 +C24H21F3N6O,train,13 +C24H21F3N6O3,train,21 +C24H21F6NO7,train,5 +C24H21FN2O2,train,32 +C24H21FN2O3,train,18 +C24H21FN4O2S,train,13 +C24H21FN4O3,train,14 +C24H21FN4OS,train,21 +C24H21N3,train,5 +C24H21N3O2,train,69 +C24H21N3O3S,train,28 +C24H21N3O4,train,26 +C24H21N3O4S,train,21 +C24H21N3O5,train,13 +C24H21N3O6S,train,13 +C24H21N3OS,train,32 +C24H21N5O,train,8 +C24H21N5O2S,train,23 +C24H21N5O4,train,89 +C24H21N5O5,train,17 +C24H21N5OS,train,12 +C24H21N7,train,44 +C24H21NO7,train,13 +C24H22Cl2N6O2,train,18 +C24H22Cl2N6O3,train,13 +C24H22ClF3N2O3S,train,18 +C24H22ClN3O3,train,23 +C24H22ClN5O2,train,32 +C24H22F2N2O2,train,8 +C24H22F2N4O3S,train,14 +C24H22F2N6O3S,train,34 +C24H22F2N6OS,train,19 +C24H22FN3O3,train,21 +C24H22FN3O4,train,8 +C24H22FN3O4S,train,21 +C24H22FN5O3,train,29 +C24H22FN5OS,train,18 +C24H22FNO5,train,5 +C24H22N2O2,train,80 +C24H22N2O4,train,5 +C24H22N2O4S,train,21 +C24H22N2O5S2,train,13 +C24H22N2O6,train,83 +C24H22N2O6S,train,5 +C24H22N3O4S+,train,5 +C24H22N4O,train,21 +C24H22N4O2,train,21 +C24H22N4O3S,train,76 +C24H22N4O4,train,43 +C24H22N4O4S,train,14 +C24H22N4O5,train,32 +C24H22N4O5S,train,33 +C24H22N6O,train,8 +C24H22N6O2S,train,10 +C24H22N6O3,train,9 +C24H22N6OS,train,8 +C24H22N8O2,train,21 +C24H22O13,train,26 +C24H22O15,train,13 +C24H22O6,train,5 +C24H22O9,train,16 +C24H23BrN2O4,train,11 +C24H23BrN6O,train,16 +C24H23ClFN5O2,train,13 +C24H23ClFN5O3,train,5 +C24H23ClN2O5S,train,29 +C24H23ClN4O,train,5 +C24H23ClN4O3,train,61 +C24H23F2N5O2,train,8 +C24H23F3N4O,train,29 +C24H23F3N4O2,train,25 +C24H23F3N4O3S,train,14 +C24H23F3N6S,train,15 +C24H23F4N7O3,train,39 +C24H23FN2O3S,train,24 +C24H23FN4O2S,train,8 +C24H23FN4O3,train,44 +C24H23FN4O5,train,8 +C24H23FN6O,train,5 +C24H23N3O,train,5 +C24H23N3O2,train,7 +C24H23N3O3,train,39 +C24H23N3O3S,train,92 +C24H23N3O4,train,39 +C24H23N3O4S,train,31 +C24H23N3O5,train,5 +C24H23N5O,train,25 +C24H23N5O2,train,34 +C24H23N5O2S,train,14 +C24H23N5O3,train,8 +C24H23N5O3S,train,18 +C24H23N5O3S2,train,16 +C24H23N5O4,train,60 +C24H23N5O4S,train,5 +C24H23N5OS,train,26 +C24H23N7O,train,18 +C24H23N7O3,train,21 +C24H23N7O4,train,10 +C24H23NO11S,train,5 +C24H23NO4,train,37 +C24H24BrClN9O3+,train,5 +C24H24Cl2N4O4,train,8 +C24H24ClFN2O,train,53 +C24H24ClN3O4,train,15 +C24H24ClN5O,train,5 +C24H24F2N4O2,train,18 +C24H24F2N4O3,train,11 +C24H24F2N6O3,train,4 +C24H24F2N8O2,train,19 +C24H24F3N3O2,train,8 +C24H24F5N5O,train,7 +C24H24FN3O2,train,8 +C24H24FN3O3,train,8 +C24H24FN7O,train,10 +C24H24N2,train,5 +C24H24N2O3,train,87 +C24H24N2O3S,train,68 +C24H24N2O4,train,54 +C24H24N2O4S,train,56 +C24H24N2O5,train,24 +C24H24N2O5S,train,5 +C24H24N2O5S2,train,16 +C24H24N2O6,train,13 +C24H24N4,train,18 +C24H24N4O,train,43 +C24H24N4O2S,train,34 +C24H24N4O3,train,16 +C24H24N4O4,train,52 +C24H24N4O5S,train,24 +C24H24N4O6,train,71 +C24H24N4S,train,9 +C24H24N6O2S3,train,13 +C24H24O10,train,13 +C24H24O11,train,13 +C24H24O12,train,47 +C24H24O13,train,35 +C24H24O7,train,5 +C24H24O8,train,32 +C24H24O9,train,10 +C24H25Cl2FN4O2,train,10 +C24H25ClFN5O2,train,19 +C24H25ClFN5O3,train,83 +C24H25ClN2O2,train,24 +C24H25ClN2O3,train,8 +C24H25ClN2O4,train,13 +C24H25ClN4O2,train,10 +C24H25ClN4O2S,train,18 +C24H25ClN4O3S,train,23 +C24H25ClN6O,train,9 +C24H25ClN6O2,train,21 +C24H25F2N3O4,train,17 +C24H25F2N5O3,train,26 +C24H25F3N4O2,train,6 +C24H25F3N6O,train,9 +C24H25F3N6S,train,5 +C24H25FN4O2,train,18 +C24H25FN4O4,train,27 +C24H25FN6O,train,31 +C24H25FN6O2,train,28 +C24H25FO5S,train,71 +C24H25N3O3,train,10 +C24H25N3O5,train,9 +C24H25N3O5S,train,10 +C24H25N3O6,train,8 +C24H25N5O,train,38 +C24H25N5O2S,train,13 +C24H25N5O3,train,79 +C24H25N5O3S2,train,8 +C24H25N5O4,train,60 +C24H25N5O4S,train,8 +C24H25N5O5S,train,16 +C24H25N7,train,16 +C24H25N7O,train,8 +C24H25N7O2,train,22 +C24H25NO,train,8 +C24H25NO3,train,8 +C24H25NO4,train,18 +C24H25NO4S,train,10 +C24H25NO6S,train,32 +C24H26BrN3O3,train,11 +C24H26ClF2N5O2,train,10 +C24H26ClFN4O,train,13 +C24H26ClN3O2,train,17 +C24H26ClN3O3,train,8 +C24H26ClN5O3,train,11 +C24H26F2N2O4,train,8 +C24H26F2N4O3,train,4 +C24H26F2N6O,train,16 +C24H26F3N7O2,train,18 +C24H26FN3O2,train,8 +C24H26FN3O3,train,8 +C24H26FN5O4S,train,12 +C24H26FN7O3,train,42 +C24H26FN7OS,train,13 +C24H26N2O2,train,18 +C24H26N2O3,train,29 +C24H26N2O4,train,76 +C24H26N2O4S,train,30 +C24H26N2O5,train,25 +C24H26N4O2,train,14 +C24H26N4O2S,train,26 +C24H26N4O3,train,44 +C24H26N4O3S,train,26 +C24H26N4O4,train,73 +C24H26N4O5,train,18 +C24H26N4O5S,train,28 +C24H26N4O6S,train,13 +C24H26N6O,train,8 +C24H26N6O2,train,13 +C24H26N6O3,train,88 +C24H26N6O3S,train,17 +C24H26N6OS,train,8 +C24H26O10,train,5 +C24H26O13,train,95 +C24H26O5S,train,12 +C24H26O6,train,54 +C24H26O9,train,20 +C24H27ClN2O4,train,8 +C24H27F2N5O4,train,13 +C24H27F2NO4,train,26 +C24H27F3N8O3,train,31 +C24H27FN2O,train,8 +C24H27FN2O2,train,7 +C24H27FN2O3,train,5 +C24H27FN2O4,train,16 +C24H27FN4O2,train,16 +C24H27FN6O,train,5 +C24H27N3O2,train,66 +C24H27N3O3,train,31 +C24H27N3O3S,train,18 +C24H27N3O3S2,train,13 +C24H27N3O4,train,31 +C24H27N3O5,train,25 +C24H27N3O5S,train,12 +C24H27N3O6,train,5 +C24H27N3O7,train,16 +C24H27N3O7S,train,16 +C24H27N5O,train,23 +C24H27N5O2,train,25 +C24H27N5O2S,train,38 +C24H27N5O3,train,57 +C24H27N5O4S,train,26 +C24H27N7,train,16 +C24H27N7O2,train,22 +C24H27N7O3,train,16 +C24H27N7O5,train,5 +C24H27NO2,train,11 +C24H27NO5,train,5 +C24H27NO9,train,21 +C24H28ClFN2O2S,train,8 +C24H28ClN3O,train,7 +C24H28ClN3O2,train,7 +C24H28ClN5O3,train,21 +C24H28ClNO6,train,16 +C24H28F3N3O3,train,18 +C24H28F4N6,train,5 +C24H28FN3O,train,31 +C24H28FN5O2,train,13 +C24H28N2O3,train,174 +C24H28N2O4,train,8 +C24H28N2O4S,train,10 +C24H28N2O5,train,42 +C24H28N4O,train,8 +C24H28N4O2,train,60 +C24H28N4O2S,train,39 +C24H28N4O3S,train,10 +C24H28N4O3S2,train,10 +C24H28N4O4,train,49 +C24H28N4O4S,train,18 +C24H28N4O6,train,10 +C24H28N6O2S,train,10 +C24H28N6O3,train,5 +C24H28N6O3S,train,28 +C24H28O10,train,12 +C24H28O11,train,75 +C24H28O12,train,39 +C24H28O4,train,11 +C24H28O5,train,8 +C24H28O8,train,5 +C24H29Cl2N3O,train,8 +C24H29ClN2O2,train,23 +C24H29ClN2O3,train,8 +C24H29ClN6O3,train,5 +C24H29ClN6OS,train,5 +C24H29FN2O4,train,8 +C24H29FN2O5,train,15 +C24H29FN4O,train,8 +C24H29FN4O3,train,14 +C24H29FN6,train,20 +C24H29FN6O,train,24 +C24H29N3O3,train,8 +C24H29N3O3S,train,13 +C24H29N3O4S,train,18 +C24H29N3O5,train,31 +C24H29N3O6S,train,21 +C24H29N5O,train,63 +C24H29N5O2,train,10 +C24H29N5O3,train,161 +C24H29N5O3S2,train,8 +C24H29N5O4,train,21 +C24H29N5O4S,train,42 +C24H29N5O5S,train,14 +C24H29N5OS,train,10 +C24H29N7O,train,8 +C24H29N7O5,train,8 +C24H29NO,train,21 +C24H29NO2,train,26 +C24H29NO3,train,32 +C24H29NO5,train,88 +C24H30Cl2FN3O3,train,22 +C24H30ClN7O2S,train,5 +C24H30ClN7O4S,train,59 +C24H30ClN7OS,train,18 +C24H30F2O6,train,24 +C24H30F3N3O2,train,8 +C24H30FN7O,train,10 +C24H30N2O2,train,16 +C24H30N2O2S,train,13 +C24H30N2O3,train,20 +C24H30N2O4S2,train,18 +C24H30N2O5,train,18 +C24H30N2O5S,train,18 +C24H30N2O6S,train,13 +C24H30N4O2,train,49 +C24H30N4O2S,train,23 +C24H30N4O3,train,42 +C24H30N4O4,train,29 +C24H30N4O4S,train,15 +C24H30N4O5S,train,5 +C24H30N6O,train,6 +C24H30N6O2,train,34 +C24H30N6O2S,train,12 +C24H30O10,train,15 +C24H30O11,train,73 +C24H30O12,train,70 +C24H30O13,train,41 +C24H30O14,train,71 +C24H30O4,train,23 +C24H30O5,train,52 +C24H30O6,train,31 +C24H30O7,train,39 +C24H30O8,train,23 +C24H31ClF2N6O2,train,13 +C24H31ClO7,train,25 +C24H31F3N2O4S,train,5 +C24H31F3N4S,train,8 +C24H31FO6,train,81 +C24H31N3O2,train,8 +C24H31N3O2S,train,6 +C24H31N3O3,train,36 +C24H31N3O5,train,32 +C24H31N5O2,train,18 +C24H31N5O3,train,21 +C24H31N7O,train,15 +C24H31NO,train,11 +C24H31NO3,train,8 +C24H31NO3S,train,5 +C24H31NO4,train,16 +C24H31NO6,train,37 +C24H32ClN3O3S,train,15 +C24H32ClN5O,train,8 +C24H32ClN5O2,train,14 +C24H32N2O2,train,32 +C24H32N2O3S,train,8 +C24H32N2O4,train,19 +C24H32N2O9,train,9 +C24H32N4O2,train,13 +C24H32N6O3,train,25 +C24H32N6O5,train,59 +C24H32O4,train,18 +C24H32O6,train,121 +C24H32O7,train,96 +C24H32O8,train,23 +C24H33Cl2NO5,train,59 +C24H33ClN4O6,train,10 +C24H33FO6,train,8 +C24H33N3O2,train,35 +C24H33N3O3S,train,8 +C24H33N3O4,train,48 +C24H33N5O2,train,15 +C24H33N5O3,train,8 +C24H33N5O4,train,29 +C24H33N5OS,train,5 +C24H33NO3,train,21 +C24H33NO4,train,5 +C24H33NO4S,train,5 +C24H34BrN5O7S,train,5 +C24H34F3N3O3,train,13 +C24H34FN7O2,train,17 +C24H34N2O,train,32 +C24H34N2O3,train,8 +C24H34N2O5,train,29 +C24H34N4O3S,train,13 +C24H34N4O5S,train,37 +C24H34N4OS,train,8 +C24H34N5O4+,train,7 +C24H34N6O2,train,8 +C24H34N6O5,train,23 +C24H34N6S,train,4 +C24H34N8O4S2,train,24 +C24H34O15,train,15 +C24H34O4,train,23 +C24H34O5,train,68 +C24H34O6,train,18 +C24H34O9,train,15 +C24H35N3O3,train,29 +C24H35N3OS,train,8 +C24H35N5O,train,5 +C24H35N5O3,train,30 +C24H35N5O4,train,8 +C24H35N5O5,train,23 +C24H35N7,train,10 +C24H35NO2,train,5 +C24H36ClN3O4S,train,4 +C24H36N2O3S,train,8 +C24H36N2O5S2,train,16 +C24H36N4O2,train,13 +C24H36N6O3S,train,8 +C24H36N8O,train,8 +C24H36O3,train,2 +C24H36O5,train,44 +C24H36O8,train,5 +C24H37N3O,train,9 +C24H37N5O3,train,12 +C24H37NO4,train,5 +C24H37NO5,train,15 +C24H38N2+2,train,5 +C24H38N2O4,train,42 +C24H38N4,train,5 +C24H38O11,train,31 +C24H38O12,train,5 +C24H38O3,train,13 +C24H38O5,train,44 +C24H38O6,train,5 +C24H39NO5,train,6 +C24H39NO7,train,10 +C24H40O11,train,22 +C24H40O3,train,5 +C24H40O4,train,149 +C24H40O5,train,140 +C24H41NO2,train,8 +C24H41NO3,train,8 +C24H42N4O3,train,22 +C24H42O11,train,9 +C24H42O12,train,8 +C24H42O21,train,74 +C24H42O7P2,train,17 +C24H43NO3,train,13 +C24H44O2,train,8 +C24H46O11,train,23 +C24H51NO7P+,train,16 +C25H14BrF11N2O2,train,8 +C25H15ClF2N4O2,train,7 +C25H16Cl2F6N2O2,train,8 +C25H16O9,train,39 +C25H17N5O3S,train,13 +C25H18N4O3,train,10 +C25H19Br2ClN4O2,train,11 +C25H19ClF2N4O4,train,26 +C25H19FN2O5,train,21 +C25H19FN4O,train,21 +C25H19FN4O2,train,8 +C25H19N3O3,train,5 +C25H19N3O5,train,16 +C25H19N5OS2,train,10 +C25H19NO3,train,8 +C25H19NO3S,train,4 +C25H20F2N6OS,train,17 +C25H20F7NO4S,train,26 +C25H20FN3O3,train,19 +C25H20FN3O3S,train,16 +C25H20FN5O2,train,23 +C25H20FN7O,train,25 +C25H20FNO6,train,22 +C25H20N2O3,train,10 +C25H20N2O4,train,10 +C25H20N2O6S,train,10 +C25H20N4O,train,94 +C25H20N4O2S2,train,5 +C25H20N4O3,train,26 +C25H20N4O5,train,29 +C25H20N6O,train,12 +C25H20O13,train,16 +C25H20O9,train,13 +C25H21ClN4O,train,5 +C25H21ClN4O2,train,11 +C25H21F3N2O,train,15 +C25H21F3N4O3S,train,18 +C25H21F3N6O2,train,7 +C25H21F4N3O3,train,23 +C25H21FN2O3S,train,5 +C25H21FN2O5,train,21 +C25H21FN4O3,train,32 +C25H21FN4O3S,train,13 +C25H21FN4O5,train,21 +C25H21FN6O2S,train,57 +C25H21N3O,train,19 +C25H21N3O3,train,13 +C25H21N3O3S,train,10 +C25H21N3O5,train,26 +C25H21N5O2,train,24 +C25H21N5O2S,train,8 +C25H21N5O3,train,10 +C25H21N5O3S,train,14 +C25H21NO3,train,13 +C25H22Cl2FN5O,train,17 +C25H22ClF3N6O3,train,25 +C25H22ClN5O2S,train,17 +C25H22F3N3O4,train,11 +C25H22F3N5O2,train,7 +C25H22F3N5O4S,train,13 +C25H22F3N7O4S,train,53 +C25H22FN3O2,train,13 +C25H22FNO6S,train,15 +C25H22N2O,train,5 +C25H22N2O2,train,33 +C25H22N2O6,train,10 +C25H22N2OS,train,8 +C25H22N4O,train,22 +C25H22N4O2,train,21 +C25H22N4O3,train,10 +C25H22N4O4,train,77 +C25H22N4O5,train,29 +C25H22N6,train,12 +C25H22N6O2,train,31 +C25H22N6O3,train,58 +C25H22N6O3S,train,18 +C25H22N8O2,train,16 +C25H22O11,train,16 +C25H23Cl2FN6O,train,5 +C25H23Cl2N7O4,train,20 +C25H23ClFN5O2,train,5 +C25H23ClFN5O5S,train,16 +C25H23ClN2O3,train,5 +C25H23ClN2O3S2,train,25 +C25H23ClN2O5,train,5 +C25H23ClN4O4,train,15 +C25H23ClN6,train,13 +C25H23ClN6O2,train,27 +C25H23F2N3O5S,train,13 +C25H23F3N4O2,train,8 +C25H23F6N5O4S,train,26 +C25H23FN2O3,train,36 +C25H23FN4O3,train,8 +C25H23FN8O2S2,train,10 +C25H23IN6,train,23 +C25H23N2O5+,train,5 +C25H23N3O,train,10 +C25H23N3O3,train,47 +C25H23N3O3S2,train,8 +C25H23N3O4,train,49 +C25H23N5O,train,8 +C25H23N5O2,train,17 +C25H23N5O2S,train,18 +C25H23N5O2S2,train,20 +C25H23N5O3,train,13 +C25H23N5O3S,train,13 +C25H23N5O4,train,10 +C25H23N5O5,train,15 +C25H23N7OS,train,13 +C25H23N9,train,6 +C25H23NO,train,24 +C25H23NO4S2,train,20 +C25H24ClN3O3S,train,8 +C25H24ClN3O5,train,10 +C25H24F3N3O2,train,16 +C25H24F3N3O3,train,26 +C25H24F4N4O5,train,15 +C25H24FN5O2S,train,5 +C25H24N2O,train,18 +C25H24N2O2,train,140 +C25H24N2O2S,train,8 +C25H24N2O3,train,85 +C25H24N2O3S,train,5 +C25H24N2O4,train,44 +C25H24N2O4S,train,12 +C25H24N2O5,train,33 +C25H24N2O5S,train,8 +C25H24N2O6,train,88 +C25H24N2O7,train,68 +C25H24N4O2,train,42 +C25H24N4O2S,train,24 +C25H24N4O3S,train,18 +C25H24N6O,train,31 +C25H24N6O2,train,78 +C25H24N6O3,train,37 +C25H24O10,train,5 +C25H24O12,train,185 +C25H24O13,train,10 +C25H24O5,train,11 +C25H24O6,train,73 +C25H24O7,train,15 +C25H24O8,train,5 +C25H24O9,train,10 +C25H25Cl2FN6O3,train,5 +C25H25Cl2N7O,train,13 +C25H25ClN2O4S,train,10 +C25H25ClN4O4,train,26 +C25H25F2N3O4,train,8 +C25H25F3N2O2,train,18 +C25H25F3N4O4,train,16 +C25H25F3N4O6,train,23 +C25H25FN4O5,train,8 +C25H25N2O3+,train,8 +C25H25N3O,train,29 +C25H25N3O2,train,26 +C25H25N3O2S,train,13 +C25H25N3O3,train,13 +C25H25N3O3S,train,37 +C25H25N3O4,train,18 +C25H25N3O4S,train,29 +C25H25N3O6,train,5 +C25H25N5O,train,18 +C25H25N5O2S2,train,21 +C25H25N5O3,train,51 +C25H25N5O3S,train,23 +C25H25N5O4,train,26 +C25H25N7O2,train,8 +C25H25N7O2S,train,10 +C25H25N7O4,train,10 +C25H25NO5,train,8 +C25H25NO6,train,5 +C25H26ClFN4O4,train,19 +C25H26ClN3O,train,5 +C25H26ClN3O3S,train,4 +C25H26ClN5O2,train,4 +C25H26ClN7,train,8 +C25H26F3N5O3,train,83 +C25H26F3N7,train,5 +C25H26F4N2O2,train,29 +C25H26FN3O2,train,4 +C25H26FN3O3S,train,13 +C25H26FN5O2,train,13 +C25H26N2O3,train,41 +C25H26N2O3S,train,19 +C25H26N2O4,train,50 +C25H26N2O4S,train,27 +C25H26N2O5,train,18 +C25H26N2O5S2,train,5 +C25H26N4O2,train,5 +C25H26N4O2S,train,28 +C25H26N4O3,train,129 +C25H26N4O3S,train,16 +C25H26N4O4,train,39 +C25H26N4O4S,train,16 +C25H26N6O2,train,41 +C25H26N7O8P,train,92 +C25H26N8,train,5 +C25H26N8O,train,6 +C25H26N8O2S2,train,10 +C25H26O12,train,18 +C25H26O13,train,28 +C25H26O15,train,18 +C25H26O3,train,5 +C25H26O4,train,48 +C25H26O5,train,27 +C25H26O6,train,109 +C25H26O7,train,44 +C25H27Cl2N3O4,train,13 +C25H27ClN6O3,train,10 +C25H27F2N4O8P,train,29 +C25H27FN4O3,train,16 +C25H27FN6O4,train,14 +C25H27FO6S,train,4 +C25H27IN4O2,train,8 +C25H27N3O2S,train,15 +C25H27N3O3,train,96 +C25H27N3O3S2,train,5 +C25H27N3O4,train,73 +C25H27N3O5,train,53 +C25H27N3O5S,train,16 +C25H27N5,train,8 +C25H27N5O,train,8 +C25H27N5O2,train,39 +C25H27N5O3,train,14 +C25H27N5O3S,train,16 +C25H27N5O5,train,21 +C25H27N7O2S,train,12 +C25H27N7O3S2,train,9 +C25H27N9O8S2,train,55 +C25H27NO,train,8 +C25H27NO10,train,13 +C25H27NO4,train,40 +C25H27NO6,train,89 +C25H27NO6S,train,36 +C25H28Cl2N4O2,train,11 +C25H28ClNO8,train,21 +C25H28F2N8O,train,5 +C25H28FN3O2,train,8 +C25H28N2O2,train,8 +C25H28N2O3,train,5 +C25H28N2O4,train,16 +C25H28N2O4S,train,13 +C25H28N2O4Si,train,5 +C25H28N2O5,train,21 +C25H28N2O5S,train,16 +C25H28N2O6,train,5 +C25H28N2O6S,train,14 +C25H28N4O2,train,26 +C25H28N4O2S,train,42 +C25H28N4O3,train,49 +C25H28N4O4,train,91 +C25H28N4O4S,train,27 +C25H28N6O,train,66 +C25H28N6O2,train,36 +C25H28N6O3S,train,7 +C25H28N8,train,5 +C25H28O11,train,33 +C25H28O12,train,48 +C25H28O13,train,26 +C25H28O14,train,13 +C25H28O16,train,13 +C25H28O4,train,40 +C25H28O6S,train,5 +C25H29ClN2O2,train,8 +C25H29ClN4O3,train,5 +C25H29ClN4O4,train,10 +C25H29ClN6O3,train,18 +C25H29FN2O2,train,8 +C25H29I2NO3,train,16 +C25H29N3O,train,8 +C25H29N3O2,train,29 +C25H29N3O3,train,88 +C25H29N3O3S,train,8 +C25H29N3OS,train,8 +C25H29N5O,train,24 +C25H29N5O2,train,24 +C25H29N5O3,train,31 +C25H29N5O4S,train,45 +C25H29N5OS,train,5 +C25H29N7,train,8 +C25H29N7O,train,5 +C25H29N7O2,train,5 +C25H29NO4S,train,15 +C25H29NO5,train,21 +C25H30F3N3O2,train,18 +C25H30FN3O2,train,26 +C25H30N2O2,train,19 +C25H30N2O3,train,13 +C25H30N2O4,train,10 +C25H30N2O5,train,47 +C25H30N3+,train,21 +C25H30N4O,train,11 +C25H30N4O2,train,33 +C25H30N4O3,train,50 +C25H30N4O3S,train,47 +C25H30N4O4,train,15 +C25H30N4O5,train,38 +C25H30N4O5S,train,34 +C25H30N4O6,train,18 +C25H30N6O,train,41 +C25H30N6O2,train,49 +C25H30N6O3,train,16 +C25H30N8O2,train,13 +C25H30N8O4,train,5 +C25H30N8OS,train,8 +C25H30NO3+,train,24 +C25H30O12,train,74 +C25H30O13,train,96 +C25H30O7,train,15 +C25H30O8,train,5 +C25H30O9,train,15 +C25H31ClF2O5,train,27 +C25H31F2N3O3,train,6 +C25H31F3O5S,train,28 +C25H31FN2O3,train,8 +C25H31N3O2,train,24 +C25H31N3O3,train,90 +C25H31N3O3S,train,15 +C25H31N3O4,train,8 +C25H31N3O4S,train,27 +C25H31N3O5,train,8 +C25H31N3O5S,train,16 +C25H31N3O5S2,train,5 +C25H31N3O7,train,13 +C25H31N5O2,train,37 +C25H31N5O3,train,65 +C25H31N5O3S,train,5 +C25H31N5O4,train,45 +C25H31N7O,train,9 +C25H31N9O2,train,14 +C25H31NO6,train,24 +C25H32ClFO5,train,28 +C25H32ClN5O2,train,16 +C25H32F3N3O4,train,28 +C25H32F3N7O2,train,44 +C25H32FN5O2,train,16 +C25H32N2O6,train,21 +C25H32N4O,train,8 +C25H32N4O2,train,18 +C25H32N4O3,train,16 +C25H32N4O3S,train,8 +C25H32N4O7S,train,18 +C25H32N6O,train,5 +C25H32N6O2,train,16 +C25H32N6O3,train,26 +C25H32N8O,train,5 +C25H32O11,train,26 +C25H32O13,train,53 +C25H32O7,train,5 +C25H32O8,train,66 +C25H33Cl2N5O6,train,21 +C25H33Cl2N5O7,train,13 +C25H33ClO6,train,13 +C25H33N3O2,train,31 +C25H33N3O3,train,21 +C25H33N5O,train,5 +C25H33N5O3,train,16 +C25H33N5O7,train,21 +C25H33N7O2,train,15 +C25H33N7O3,train,5 +C25H33NO3,train,11 +C25H33NO3S,train,8 +C25H33NO6,train,31 +C25H34F2O5,train,34 +C25H34FN3O2,train,28 +C25H34N2O3,train,13 +C25H34N2O4,train,26 +C25H34N4O,train,6 +C25H34N4O2,train,5 +C25H34N4O2S,train,8 +C25H34N4O3,train,26 +C25H34N4O4S,train,19 +C25H34N4O6,train,5 +C25H34N6O3,train,5 +C25H34N6O3S,train,16 +C25H34N7O13PS,train,20 +C25H34N8O,train,14 +C25H34N8O3,train,24 +C25H34O10,train,16 +C25H34O6,train,113 +C25H34O7,train,33 +C25H34O8,train,96 +C25H35N3O2,train,26 +C25H35N3O3,train,20 +C25H35N3O6S,train,33 +C25H35N5O,train,8 +C25H35N7O,train,8 +C25H35NO4,train,8 +C25H35NO4S,train,10 +C25H35NO5,train,13 +C25H35NO6,train,16 +C25H36N3O9PS,train,55 +C25H36N4O5S,train,15 +C25H36N6O4S,train,42 +C25H36O12,train,51 +C25H36O4,train,11 +C25H36O6,train,13 +C25H37FN8O2,train,18 +C25H37N3O2,train,8 +C25H37N3O3,train,13 +C25H37N3O4,train,19 +C25H37N5O6,train,23 +C25H37NO,train,8 +C25H37NO3,train,16 +C25H37NO4,train,113 +C25H38N2O3,train,18 +C25H38N4O3,train,8 +C25H38O12,train,8 +C25H38O4,train,5 +C25H38O5,train,13 +C25H39N3O6S,train,15 +C25H39N3O8,train,34 +C25H39NO,train,8 +C25H39NO3,train,10 +C25H39NO5,train,10 +C25H39NO6,train,13 +C25H39NO7,train,4 +C25H40N6O,train,5 +C25H40N8O2,train,13 +C25H40O6,train,20 +C25H41FO6S,train,6 +C25H41NO2,train,8 +C25H41NO7,train,6 +C25H41NO9,train,9 +C25H42O21,train,13 +C25H42O5,train,16 +C25H42O7,train,8 +C25H43NO18,train,53 +C25H44N14O7,train,2 +C25H44N6O9,train,22 +C25H44O6S,train,12 +C25H45N5O10,train,13 +C25H46N+,train,16 +C25H47N5O6S,train,10 +C25H48N6O8,train,34 +C25H50NO4+,train,8 +C25H53NO4P+,train,8 +C26H17ClF9N3O3,train,37 +C26H18F2N2O,train,9 +C26H19ClN8,train,10 +C26H19F3N4O,train,5 +C26H19F4N5O2,train,26 +C26H19FN2O5,train,21 +C26H20ClF3N2O4,train,78 +C26H20F2N2O4,train,5 +C26H20F3N7O,train,42 +C26H20N2O,train,5 +C26H20N4O5,train,7 +C26H20N6O,train,10 +C26H20O10,train,10 +C26H21F2N5O2S,train,14 +C26H21F2N5O3,train,21 +C26H21F3N4O4,train,16 +C26H21F3O3,train,5 +C26H21FN2O3,train,5 +C26H21FN4O,train,18 +C26H21FN6O,train,9 +C26H21N3O2S,train,21 +C26H21N3O3,train,23 +C26H21N5O2,train,5 +C26H21N5O3,train,4 +C26H21N5O4S,train,24 +C26H21NO5,train,5 +C26H21NO6,train,13 +C26H22BrN5O2,train,10 +C26H22Cl2N4O3,train,13 +C26H22F2N6O4S,train,5 +C26H22FN7O3,train,31 +C26H22FNO3,train,10 +C26H22N2O2,train,5 +C26H22N2O3,train,18 +C26H22N2O4,train,8 +C26H22N2O6,train,13 +C26H22N4O2,train,29 +C26H22N4O3,train,26 +C26H22N6O2,train,16 +C26H22O10,train,5 +C26H23BrFN7O3,train,12 +C26H23ClN6O2,train,8 +C26H23F2N3O4,train,15 +C26H23F4N9O,train,35 +C26H23FIN5O4,train,64 +C26H23FN8O,train,18 +C26H23N3O3,train,13 +C26H23N3O4S,train,4 +C26H23N5O2,train,18 +C26H23N7O2,train,13 +C26H23NO2,train,10 +C26H23NO3,train,5 +C26H23NO4,train,5 +C26H23NO5,train,5 +C26H24Cl2N6O4,train,8 +C26H24ClN3O3,train,16 +C26H24ClN7O,train,5 +C26H24ClNO3,train,10 +C26H24ClNO5,train,10 +C26H24F3N3O3,train,4 +C26H24F3N7O3Se,train,10 +C26H24F4N6O,train,5 +C26H24F7N3O,train,18 +C26H24FN3O3,train,30 +C26H24FN5O2S,train,8 +C26H24N2O,train,18 +C26H24N2O3,train,13 +C26H24N2O4,train,29 +C26H24N2O4S2,train,5 +C26H24N2O6,train,36 +C26H24N2O6S,train,13 +C26H24N4O2,train,52 +C26H24N4O5,train,14 +C26H24N6O2,train,46 +C26H24N6O9S,train,9 +C26H24N8O2,train,48 +C26H24O12,train,17 +C26H24O13,train,5 +C26H24O14,train,18 +C26H25BrN4O3,train,10 +C26H25Cl2FN8,train,13 +C26H25ClF3N5O3,train,21 +C26H25ClN2O3,train,38 +C26H25F2N3O6,train,13 +C26H25F2N7O6S2,train,9 +C26H25F3N4OS,train,5 +C26H25F9N2O4,train,13 +C26H25FN4O3,train,16 +C26H25FN6O3,train,16 +C26H25N3O2,train,10 +C26H25N3O3,train,18 +C26H25N3O3S,train,16 +C26H25N3O4,train,5 +C26H25N3O4S,train,16 +C26H25N5O,train,18 +C26H25N5O2,train,92 +C26H25N5O3,train,21 +C26H25N5O3S,train,16 +C26H25N5OS,train,6 +C26H25NO6S,train,23 +C26H26ClN5O,train,8 +C26H26ClN5O2,train,18 +C26H26ClNO5,train,8 +C26H26ClNO6,train,10 +C26H26F2N2,train,14 +C26H26F3N3O3,train,103 +C26H26F3N5O2,train,15 +C26H26F4N4O3,train,10 +C26H26FN5O3,train,17 +C26H26FN7O2,train,24 +C26H26N2O3,train,125 +C26H26N2O4,train,44 +C26H26N2O5,train,14 +C26H26N2O6,train,76 +C26H26N2O6S,train,10 +C26H26N2O7,train,33 +C26H26N4,train,5 +C26H26N4O2,train,47 +C26H26N4O3,train,90 +C26H26N4O4S,train,32 +C26H26N6,train,10 +C26H26N6O,train,9 +C26H26N6O2S,train,33 +C26H26O6,train,8 +C26H27Cl2FN6O3,train,10 +C26H27Cl2N5O2,train,8 +C26H27ClN2O3S2,train,21 +C26H27ClN4O2,train,10 +C26H27F3N2O6,train,42 +C26H27F4N3O7,train,16 +C26H27F4N7O2,train,30 +C26H27F5N6O3,train,15 +C26H27FN10,train,12 +C26H27FN2O2,train,8 +C26H27FN4O2,train,8 +C26H27FN4O4,train,5 +C26H27FN4O5S,train,13 +C26H27N2O3+,train,7 +C26H27N3O,train,5 +C26H27N3O2,train,19 +C26H27N3O4S,train,6 +C26H27N3O5S,train,37 +C26H27N5O,train,18 +C26H27N5O2,train,149 +C26H27N5O3,train,8 +C26H27N5O4,train,18 +C26H27N5OS,train,17 +C26H27N7O2,train,8 +C26H27NO5,train,8 +C26H27NO6,train,11 +C26H27NO7,train,16 +C26H27NO9,train,18 +C26H28ClN3O3S,train,9 +C26H28F3N3O2,train,21 +C26H28F3N3O4,train,16 +C26H28F3N5O4,train,9 +C26H28FN3O4,train,16 +C26H28FN5O,train,8 +C26H28FN5O2,train,8 +C26H28FN5O4,train,5 +C26H28N2,train,13 +C26H28N2O4,train,51 +C26H28N2O5,train,9 +C26H28N2O5S,train,5 +C26H28N2O9,train,16 +C26H28N4O,train,26 +C26H28N4O2,train,5 +C26H28N4O3,train,21 +C26H28N4O3S,train,13 +C26H28N4O5,train,32 +C26H28N4O6,train,8 +C26H28N6,train,23 +C26H28N6O,train,17 +C26H28N6O2S,train,10 +C26H28N6O4S,train,18 +C26H28N6O5S,train,26 +C26H28N8O,train,5 +C26H28N8O3,train,10 +C26H28O10,train,16 +C26H28O11,train,20 +C26H28O15,train,81 +C26H28O6,train,26 +C26H28O9,train,7 +C26H29Cl2N5O3,train,28 +C26H29ClN2O4S,train,24 +C26H29ClN4O3,train,8 +C26H29F2N7,train,16 +C26H29FN4O2,train,24 +C26H29N3O3,train,39 +C26H29N3O4,train,31 +C26H29N3O5,train,10 +C26H29N3O6,train,39 +C26H29N5O,train,8 +C26H29N5O2,train,8 +C26H29N5O2S,train,19 +C26H29N5O3,train,4 +C26H29N5O3S,train,16 +C26H29N5O4S,train,8 +C26H29NO,train,32 +C26H29NO2,train,15 +C26H29NO3,train,8 +C26H29NO3S,train,5 +C26H29NO4S,train,8 +C26H29NO5,train,5 +C26H29NO5S,train,10 +C26H29NO6,train,16 +C26H29NO9,train,26 +C26H30Cl2F3NO,train,16 +C26H30Cl2N6O4,train,5 +C26H30ClN3O2S,train,13 +C26H30ClN7O2,train,12 +C26H30ClNO8,train,16 +C26H30F3N3O3,train,19 +C26H30F3N7O2,train,23 +C26H30FN3O,train,7 +C26H30FN7O3,train,10 +C26H30N2O2,train,8 +C26H30N2O6,train,8 +C26H30N4O2,train,36 +C26H30N4O3S,train,11 +C26H30N4O4,train,53 +C26H30N4O4S,train,8 +C26H30N6O2,train,8 +C26H30N6O3,train,42 +C26H30N8O2,train,5 +C26H30NO4S2+,train,16 +C26H30O12,train,16 +C26H30O13,train,88 +C26H30O14,train,60 +C26H30O15,train,14 +C26H30O6,train,71 +C26H30O7,train,57 +C26H30O8,train,53 +C26H30O9,train,32 +C26H31Cl2N7O3,train,10 +C26H31ClN6O2,train,10 +C26H31F3N4O4,train,15 +C26H31FN2O3,train,16 +C26H31FN4O2,train,6 +C26H31FN6O2S,train,24 +C26H31FN7O6P,train,16 +C26H31N3O,train,8 +C26H31N3O3,train,14 +C26H31N3O4,train,47 +C26H31N3O6,train,19 +C26H31N5O,train,5 +C26H31N5O3,train,4 +C26H31N7O3,train,8 +C26H31N7O4S,train,13 +C26H32BrN5O6,train,16 +C26H32F2O7,train,45 +C26H32N2O,train,8 +C26H32N2O2,train,8 +C26H32N2O4,train,18 +C26H32N2O5,train,39 +C26H32N2O6,train,5 +C26H32N2O7,train,10 +C26H32N4O,train,5 +C26H32N4O2,train,36 +C26H32N4O3S,train,52 +C26H32N4O4,train,24 +C26H32N4O6,train,13 +C26H32N4O6S2,train,13 +C26H32N6O,train,30 +C26H32N6O3,train,21 +C26H32O12,train,69 +C26H32O15,train,18 +C26H32O9,train,47 +C26H33FN4O3S,train,8 +C26H33FN4O5S,train,15 +C26H33N3O3,train,8 +C26H33N3O4S,train,10 +C26H33N3O6,train,24 +C26H33N5O2,train,56 +C26H33N5O3,train,10 +C26H33N5O3S,train,16 +C26H33NO2,train,20 +C26H33NO6,train,15 +C26H34ClN3O4,train,21 +C26H34ClN6O2P,train,8 +C26H34FN3O,train,8 +C26H34FNO5,train,29 +C26H34N2O2,train,8 +C26H34N4O2,train,25 +C26H34N6O13,train,13 +C26H34N6O6S,train,25 +C26H34N8O,train,4 +C26H34O10,train,13 +C26H34O11,train,96 +C26H34O13,train,24 +C26H34O14,train,16 +C26H34O6,train,37 +C26H34O8,train,101 +C26H34O9,train,44 +C26H35F3O6,train,23 +C26H35FN4O2S,train,8 +C26H35N3O3,train,18 +C26H35N3O5,train,5 +C26H35N5O,train,5 +C26H35N5O3S,train,15 +C26H35N5O4,train,19 +C26H35N5O6,train,33 +C26H35N7O5,train,10 +C26H36ClN7O,train,10 +C26H36FN5O3,train,17 +C26H36N2O4,train,8 +C26H36N6O,train,22 +C26H36N6O2,train,18 +C26H36N6O3,train,5 +C26H36N6O4,train,37 +C26H36O11,train,43 +C26H36O6,train,10 +C26H36O8,train,13 +C26H37N5O,train,10 +C26H37N5O2,train,20 +C26H37N5O5S,train,31 +C26H37N5O8,train,10 +C26H37NO3,train,40 +C26H37NO4S,train,10 +C26H38N2O9,train,8 +C26H38N6O2,train,8 +C26H38N6O3,train,43 +C26H38N8O3,train,5 +C26H38O6,train,10 +C26H38O8,train,50 +C26H39NO2,train,5 +C26H39NO6S,train,13 +C26H40N4O8,train,5 +C26H40O10,train,31 +C26H40O12,train,41 +C26H40O8,train,39 +C26H41ClN4O5,train,34 +C26H41NO2,train,8 +C26H42N4O5,train,10 +C26H42N4O5S2,train,15 +C26H42O11,train,21 +C26H42O6,train,5 +C26H43N7O2,train,5 +C26H43NO2,train,8 +C26H43NO4,train,22 +C26H43NO5,train,101 +C26H44O4,train,23 +C26H44O7,train,8 +C26H44O8,train,31 +C26H45N3O10,train,25 +C26H45NO2,train,5 +C26H45NO5S,train,24 +C26H45NO6S,train,253 +C26H45NO7S,train,50 +C26H46N6O9,train,16 +C26H50N4O6,train,8 +C26H50O12,train,30 +C26H53NO7P+,train,8 +C26H55NO7P+,train,10 +C26H56N10,train,10 +C27H18F4N4O3S,train,13 +C27H19ClN2O3,train,10 +C27H19F3N8O,train,11 +C27H20ClFN4O4,train,19 +C27H20F6N2O2,train,5 +C27H20N2O10,train,26 +C27H20N4O2,train,36 +C27H21ClFN3O2,train,15 +C27H21ClN2O2,train,11 +C27H21FN2O3S,train,18 +C27H21FN4O,train,19 +C27H21N3O4S,train,8 +C27H21N5,train,24 +C27H21NO5,train,7 +C27H22BrNO4S,train,10 +C27H22Cl2N4,train,10 +C27H22Cl2N4O,train,13 +C27H22ClN3O4,train,12 +C27H22F4N4O3,train,5 +C27H22FNO5,train,8 +C27H22N2O10S4,train,7 +C27H22N2O2S,train,8 +C27H22N2O3,train,4 +C27H22N2O4,train,18 +C27H22N4O3S,train,8 +C27H22O12,train,25 +C27H22O18,train,10 +C27H23ClN2O5,train,8 +C27H23F2N3O7S,train,13 +C27H23F2N7O3,train,21 +C27H23F6NO6S,train,13 +C27H23FN4O4S,train,5 +C27H23N3O3,train,8 +C27H23N3O4,train,15 +C27H23N3O4S,train,21 +C27H23N5O3,train,10 +C27H23N5O3S,train,8 +C27H23N5O4,train,58 +C27H23N5OS,train,5 +C27H23N7O,train,8 +C27H24F2N6O4,train,7 +C27H24F3N5O2,train,15 +C27H24FN7O3,train,32 +C27H24N2O6,train,13 +C27H24N4O2S,train,18 +C27H24N4O3,train,8 +C27H24N4O5,train,5 +C27H24N6,train,5 +C27H24O18,train,38 +C27H25BrN2O5S,train,14 +C27H25ClF3N3O2,train,51 +C27H25ClN4O2,train,18 +C27H25F2N3OS,train,8 +C27H25F3N8O2,train,19 +C27H25F3N8OS,train,23 +C27H25FN2O3,train,8 +C27H25FN4O4S,train,9 +C27H25N3O2,train,29 +C27H25N3O3,train,19 +C27H25N3O5,train,8 +C27H25N5O,train,8 +C27H25N5O2,train,54 +C27H25N5O3,train,9 +C27H25NO5,train,21 +C27H25NO6,train,10 +C27H26BrF2N3O2,train,13 +C27H26BrN3O6S,train,5 +C27H26ClF3N6O3,train,26 +C27H26ClN3O2,train,8 +C27H26ClN3O7S2,train,16 +C27H26F5N7O3,train,18 +C27H26N2O3,train,8 +C27H26N2O4S,train,2 +C27H26N2O6,train,43 +C27H26N2O7,train,16 +C27H26N4O2S,train,8 +C27H26N4O4S,train,21 +C27H26N4O5S,train,16 +C27H26N6O2,train,18 +C27H26N6O3,train,51 +C27H26O12,train,15 +C27H26O18,train,16 +C27H27BrN2O,train,14 +C27H27Cl2FN8,train,13 +C27H27Cl2N5O3S,train,8 +C27H27F2N3O3,train,21 +C27H27F2N5O3,train,21 +C27H27F2N7O5S2,train,14 +C27H27F3N2O4,train,16 +C27H27F3N2O4S,train,19 +C27H27FN4O,train,13 +C27H27FN8O3,train,16 +C27H27N3O,train,7 +C27H27N3O2,train,8 +C27H27N3O3,train,8 +C27H27N3O4S,train,5 +C27H27N5,train,8 +C27H27N5O2,train,10 +C27H27N5O2S,train,5 +C27H27N5O3,train,24 +C27H27NO5,train,29 +C27H27NO6,train,26 +C27H27NO7,train,13 +C27H28Br2O5S,train,10 +C27H28ClFN6O,train,25 +C27H28F2N6O,train,5 +C27H28F3N5O2S,train,5 +C27H28F3N7O3,train,28 +C27H28FN3O2,train,5 +C27H28N2O3,train,8 +C27H28N2O3S,train,10 +C27H28N2O4,train,126 +C27H28N2O5,train,13 +C27H28N2O7,train,79 +C27H28N4O3S2,train,24 +C27H28N4O4,train,8 +C27H28N6O2,train,10 +C27H28N6O3S,train,19 +C27H28N8O2,train,8 +C27H28O13,train,20 +C27H29ClN2O4S2,train,13 +C27H29ClN6O2,train,12 +C27H29F3O6S,train,27 +C27H29FN4O4,train,24 +C27H29FN8O3,train,5 +C27H29N3O2,train,39 +C27H29N3O3,train,36 +C27H29N3O4,train,26 +C27H29N3O6,train,34 +C27H29N5,train,5 +C27H29N5O2S,train,21 +C27H29N5O3,train,30 +C27H29N5O5,train,22 +C27H29N5O6S,train,61 +C27H29NO10,train,26 +C27H29NO11,train,56 +C27H29NO3,train,34 +C27H29NO4,train,8 +C27H29NO5,train,20 +C27H30Cl2O6,train,28 +C27H30ClFN4O3,train,5 +C27H30ClN7O2,train,13 +C27H30F2N2O3,train,13 +C27H30F3N9O,train,8 +C27H30FN5O3,train,13 +C27H30FN5O5S,train,10 +C27H30N2O10,train,21 +C27H30N2O3,train,28 +C27H30N2O6,train,26 +C27H30N2O9,train,20 +C27H30N4O,train,8 +C27H30O10,train,13 +C27H30O11,train,26 +C27H30O12,train,31 +C27H30O13,train,73 +C27H30O15,train,431 +C27H30O16,train,296 +C27H30O17,train,87 +C27H30O6,train,29 +C27H30O7,train,8 +C27H30O8,train,9 +C27H31Br2ClN4O2,train,15 +C27H31F5N4O,train,10 +C27H31FN4O2,train,37 +C27H31FN4O8,train,5 +C27H31FN6O,train,5 +C27H31N5O,train,9 +C27H31N5O2S,train,5 +C27H31N5O3,train,8 +C27H31N7O2,train,26 +C27H31NO3,train,7 +C27H31NO3S2,train,8 +C27H31NO4S,train,8 +C27H31NO5,train,16 +C27H31NO6,train,8 +C27H31O15+,train,8 +C27H32ClN5O5,train,5 +C27H32ClNO8,train,16 +C27H32F2N6O2,train,10 +C27H32F2N8,train,38 +C27H32F2N8O,train,9 +C27H32F3N2O2+,train,6 +C27H32FN3O2,train,9 +C27H32FN5O2,train,5 +C27H32FN9O2,train,65 +C27H32N2O6S2,train,12 +C27H32N4O2,train,18 +C27H32N4O4,train,32 +C27H32N4O4S,train,9 +C27H32N4O5,train,9 +C27H32N6,train,5 +C27H32N6O2,train,5 +C27H32O12,train,25 +C27H32O13,train,39 +C27H32O14,train,80 +C27H32O15,train,117 +C27H32O16,train,30 +C27H32O6,train,13 +C27H32O8,train,4 +C27H33F2N7O2,train,10 +C27H33N2O6S2+,train,5 +C27H33N3O2,train,21 +C27H33N3O3,train,23 +C27H33N3O3S,train,10 +C27H33N3O6S,train,37 +C27H33N5O2,train,31 +C27H33N5O4,train,25 +C27H33N7O4,train,16 +C27H33N9O15P2,train,18 +C27H33NO10S,train,13 +C27H33NO11,train,13 +C27H33NO14,train,13 +C27H33NO4,train,5 +C27H34ClN7OS,train,8 +C27H34F2O7,train,32 +C27H34FN5O2,train,16 +C27H34N2O7,train,35 +C27H34N4O3,train,8 +C27H34N4O4,train,33 +C27H34N4O5,train,18 +C27H34N4O5S,train,15 +C27H34N6O5,train,23 +C27H34O12,train,8 +C27H34O15,train,62 +C27H34O16,train,5 +C27H34O7,train,10 +C27H34O8,train,13 +C27H34O9,train,18 +C27H35ClN4O6,train,13 +C27H35F2N7O3,train,19 +C27H35FN2O4,train,21 +C27H35N3O3,train,15 +C27H35N3O5,train,13 +C27H35N5O2,train,14 +C27H35N5O3,train,10 +C27H35N5O7S,train,13 +C27H35N6O8P,train,26 +C27H35NO12,train,16 +C27H36F2O5,train,31 +C27H36N2O4,train,91 +C27H36N2O5,train,32 +C27H36N4O5,train,13 +C27H36N6O3,train,16 +C27H36N6O3S,train,73 +C27H36N8O,train,8 +C27H36N8O5,train,18 +C27H36O10,train,31 +C27H36O11,train,16 +C27H36O12,train,10 +C27H36O14,train,35 +C27H36O6,train,38 +C27H36O7,train,19 +C27H36O8,train,5 +C27H37FO6,train,16 +C27H37N3O3S,train,16 +C27H37N5O3,train,24 +C27H37N5O4,train,25 +C27H37NO16,train,18 +C27H37NO7,train,13 +C27H38BrN3O6S,train,10 +C27H38N2O4,train,50 +C27H38N4O5S,train,16 +C27H38N4OS,train,49 +C27H38O4,train,12 +C27H38O6,train,56 +C27H38O8,train,15 +C27H39N3O,train,18 +C27H39NO2,train,8 +C27H39NO3,train,10 +C27H40N4O6,train,11 +C27H40N8O7,train,28 +C27H40O16,train,15 +C27H40O2,train,5 +C27H40O5,train,5 +C27H41F2N5O,train,5 +C27H41N5O4,train,28 +C27H41N9O7,train,26 +C27H41N9O8,train,9 +C27H41NO3,train,8 +C27H41NO4,train,12 +C27H41NO5S,train,19 +C27H41NO6,train,5 +C27H41NO6S,train,16 +C27H41NO8,train,115 +C27H42N2O4,train,23 +C27H42N2O5S,train,40 +C27H42N4O4,train,18 +C27H42NO2+,train,16 +C27H42O20,train,21 +C27H42O4,train,5 +C27H42O6,train,8 +C27H43F2N3O5,train,20 +C27H43N3O4,train,42 +C27H43NO,train,8 +C27H43NO2,train,5 +C27H43NO9,train,34 +C27H44N4O4,train,13 +C27H44N4O5,train,26 +C27H44O14,train,23 +C27H44O16,train,13 +C27H44O2,train,4 +C27H44O6,train,43 +C27H44O7,train,44 +C27H44O8,train,15 +C27H45N2+,train,6 +C27H45N3O6,train,22 +C27H45N5O5,train,39 +C27H45NO,train,4 +C27H45NO3,train,9 +C27H46O4S,train,4 +C27H46O5,train,34 +C27H48N6O8,train,16 +C27H48N6O9,train,25 +C27H48O2,train,8 +C27H49N,train,5 +C27H51N8O3P,train,5 +C28H16ClF6N5O,train,13 +C28H18N2O6,train,4 +C28H18N4O2,train,5 +C28H21N7OS,train,9 +C28H22Cl4N2O2,train,14 +C28H22ClF3N6O3,train,77 +C28H22F2N4O4,train,21 +C28H22F3N5O,train,19 +C28H22N2O7,train,24 +C28H22N4O4,train,10 +C28H22O10,train,8 +C28H22O17,train,5 +C28H22O6,train,15 +C28H23N3O4,train,18 +C28H23N7O2,train,16 +C28H24F3N7O2,train,26 +C28H24FN3O5,train,68 +C28H24N2O11S4,train,19 +C28H24O15,train,53 +C28H24O16,train,40 +C28H24O17,train,17 +C28H24O8,train,23 +C28H25F2N3OS,train,8 +C28H25F3N2,train,5 +C28H25F3N2O4,train,8 +C28H25F3N4O4,train,17 +C28H25F3N6O2,train,5 +C28H25FN4O3,train,13 +C28H25FN6O3,train,41 +C28H25N3O3S,train,6 +C28H26Cl2N4O5,train,12 +C28H26N2O10,train,16 +C28H26N2O3S,train,26 +C28H26N2O5,train,10 +C28H26N2O6,train,13 +C28H26N4O3,train,39 +C28H26N4O4,train,15 +C28H26N4O4S2,train,18 +C28H27Cl2N3O4,train,5 +C28H27ClF2N8O5S,train,19 +C28H27ClF5NO,train,23 +C28H27ClN2O4,train,13 +C28H27ClN4OS,train,8 +C28H27F3N8S,train,14 +C28H27N3O2,train,8 +C28H27N3O4,train,15 +C28H27N5O2,train,13 +C28H27N5O5,train,16 +C28H27N7O2,train,15 +C28H27N7O2S2,train,13 +C28H27NO3P+,train,8 +C28H27NO4S,train,35 +C28H28ClN3OS,train,10 +C28H28FN5OS,train,38 +C28H28FNO4,train,18 +C28H28N2O2,train,5 +C28H28N4O2,train,51 +C28H28N4O3,train,21 +C28H28O14,train,10 +C28H28O8,train,5 +C28H29BrN4O3,train,18 +C28H29ClN2O3S,train,6 +C28H29F2N3O,train,15 +C28H29F2N3O3,train,8 +C28H29F3N4O4,train,42 +C28H29N3O4,train,5 +C28H29N5O2,train,24 +C28H29NO4S,train,8 +C28H29NO6,train,14 +C28H29NO6S2,train,13 +C28H30Cl3N7O5S,train,13 +C28H30ClN5O4S,train,10 +C28H30F2N2O2,train,10 +C28H30F3N7O3,train,55 +C28H30FN3O4,train,23 +C28H30N2O2,train,36 +C28H30N2O5,train,5 +C28H30N4O,train,10 +C28H30N4O5,train,13 +C28H30N4O7,train,8 +C28H30N6O2,train,5 +C28H30N6O3,train,10 +C28H30N6O4,train,18 +C28H30N6OS,train,52 +C28H30N8O,train,5 +C28H30O15,train,16 +C28H30O17,train,10 +C28H31F3N4O3S,train,26 +C28H31F6NO3,train,8 +C28H31FN4O,train,33 +C28H31N2O3+,train,7 +C28H31N3O4,train,13 +C28H31N3O6,train,42 +C28H31N3O8S,train,13 +C28H31N5O,train,5 +C28H31N5O3,train,4 +C28H31N5O8,train,20 +C28H31N7,train,9 +C28H31NO5,train,13 +C28H32BrF3N2O,train,8 +C28H32Cl2N4O6S2,train,18 +C28H32ClN7O,train,8 +C28H32F2N2O,train,8 +C28H32N4O3,train,13 +C28H32N4O3S,train,10 +C28H32N4O4,train,33 +C28H32N6O3,train,5 +C28H32N8O6,train,10 +C28H32O13,train,25 +C28H32O14,train,81 +C28H32O15,train,141 +C28H32O17,train,10 +C28H32O8,train,10 +C28H33ClN2,train,13 +C28H33F2N7O2S,train,12 +C28H33N3O2,train,21 +C28H33N3O3,train,13 +C28H33N3O3S,train,19 +C28H33N5O2,train,10 +C28H33N5O3,train,14 +C28H33N5OS,train,8 +C28H33N7O2S,train,15 +C28H33N7O3,train,32 +C28H33N7O7,train,19 +C28H34FN3O5,train,19 +C28H34N2O,train,8 +C28H34N2O11,train,18 +C28H34N4O,train,5 +C28H34N4O2,train,8 +C28H34N4O4,train,13 +C28H34O10,train,13 +C28H34O13,train,13 +C28H34O14,train,63 +C28H34O15,train,121 +C28H34O8,train,38 +C28H34O9,train,7 +C28H35FN4O,train,5 +C28H35FO7,train,35 +C28H35N3O4,train,33 +C28H35N3O5,train,5 +C28H35N3O7,train,34 +C28H35N5O4,train,11 +C28H35NO3,train,19 +C28H35NO8,train,13 +C28H36F2N2O2,train,8 +C28H36N2O4,train,8 +C28H36N4O,train,8 +C28H36N4O2S,train,11 +C28H36N4O6S2,train,10 +C28H36N8,train,5 +C28H36O10,train,25 +C28H36O11,train,16 +C28H36O13,train,47 +C28H36O5,train,16 +C28H36O6,train,23 +C28H36O8,train,58 +C28H36O9,train,8 +C28H37ClF3N3O3,train,10 +C28H37ClN2O8,train,13 +C28H37ClO7,train,48 +C28H37FN6O5S,train,13 +C28H37FO7,train,33 +C28H37N3O3,train,29 +C28H37N3O3S3,train,13 +C28H37N3O5,train,16 +C28H37N5O7,train,13 +C28H37NO7,train,13 +C28H37NO8,train,49 +C28H37NO9,train,16 +C28H38F3N5O2,train,8 +C28H38N2O7,train,13 +C28H38N2O7S,train,21 +C28H38N4O3,train,5 +C28H38N6,train,6 +C28H38N6O2,train,8 +C28H38N6O6,train,5 +C28H38N8O5,train,16 +C28H38O10,train,20 +C28H38O13,train,36 +C28H38O19,train,5 +C28H38O6,train,37 +C28H38O7,train,13 +C28H38O8,train,5 +C28H38O9,train,8 +C28H39ClO6,train,10 +C28H39N3O2,train,8 +C28H39N3O3,train,33 +C28H39N3OSn,train,5 +C28H39N7O3,train,5 +C28H39N7O9,train,21 +C28H39NO7,train,13 +C28H40BrN7O4,train,10 +C28H40N6O,train,10 +C28H40O5,train,8 +C28H40O6,train,22 +C28H40O7,train,27 +C28H40O8,train,12 +C28H41N7O3,train,5 +C28H41N7O4,train,11 +C28H42N2O4,train,8 +C28H42N2O7,train,22 +C28H42N4O6,train,26 +C28H42O10,train,16 +C28H42O5,train,5 +C28H42O7,train,19 +C28H43NO8,train,5 +C28H44N4O3,train,13 +C28H44N4O8,train,18 +C28H44O2,train,5 +C28H44O6,train,33 +C28H45NO5S,train,22 +C28H46O6,train,39 +C28H46O7,train,38 +C28H46O8,train,22 +C28H46O9,train,8 +C28H47NO8,train,18 +C28H48O13,train,17 +C28H48O6,train,25 +C28H49N3O7,train,26 +C28H51N3O7,train,26 +C28H51N3O8,train,36 +C28H54N8O7,train,15 +C28H56O9,train,21 +C29H20ClNO3,train,15 +C29H23N5O3S,train,5 +C29H23N7O2S2,train,13 +C29H23NO5,train,5 +C29H23NO6,train,13 +C29H24Cl2N2O7S,train,26 +C29H24ClN3O3S,train,10 +C29H24F3N5O,train,16 +C29H24FN7O,train,11 +C29H24N2O6,train,13 +C29H24N4O4S,train,18 +C29H25N3O4S,train,13 +C29H25NO4,train,5 +C29H26ClFN4O4S,train,98 +C29H26ClNO2S2,train,10 +C29H26FN5O3S,train,10 +C29H26FN5O4S,train,18 +C29H26FN7O,train,6 +C29H26N2O5,train,39 +C29H26N3O7+,train,5 +C29H27F2N5O5S2,train,14 +C29H27F3N6O,train,135 +C29H27F5N2O5S,train,48 +C29H27F5N2O6S,train,13 +C29H27N3O4,train,8 +C29H27N7O4S,train,20 +C29H27NO6,train,10 +C29H28Cl2F2N2O4S,train,13 +C29H28ClF3N4O2,train,8 +C29H28F2N6O2,train,20 +C29H28F3NO5S2,train,1 +C29H28N4O2,train,10 +C29H28N4O4,train,38 +C29H29ClN4O2,train,12 +C29H29ClN6O4,train,10 +C29H29F2N3O8,train,16 +C29H29F3N2,train,12 +C29H29F3N8O,train,49 +C29H29FN3O9P,train,23 +C29H29FN4O,train,5 +C29H29N7O2,train,21 +C29H30ClN5O2S,train,13 +C29H30F2N4O2,train,5 +C29H30F3N2O5P,train,16 +C29H30F3N5O2,train,38 +C29H30N2O3,train,13 +C29H30N3O6+,train,5 +C29H30N6O3,train,10 +C29H30N6O6,train,42 +C29H30N8O5,train,15 +C29H30O17,train,5 +C29H30O8,train,5 +C29H31ClFN5O5,train,15 +C29H31F2N3O,train,8 +C29H31F3N2O3,train,31 +C29H31F3N6O3,train,36 +C29H31N5O4,train,18 +C29H31N7O3,train,16 +C29H31N7O4S,train,16 +C29H31NO4,train,8 +C29H32Cl2N2O5S,train,19 +C29H32ClN5O2,train,6 +C29H32F2N2O2,train,20 +C29H32F3N5O3,train,10 +C29H32F3N5O6S,train,19 +C29H32N4O3S,train,10 +C29H32N4O4S,train,13 +C29H32N4O5S2,train,32 +C29H32N6O4S,train,23 +C29H32N6OS,train,5 +C29H32O11,train,21 +C29H32O15,train,26 +C29H32O16,train,17 +C29H32O7S,train,21 +C29H33ClN2O2,train,14 +C29H33FN2O4,train,41 +C29H33FN8O,train,11 +C29H33N3O3,train,13 +C29H33NO4,train,17 +C29H33NO5,train,5 +C29H33O16P,train,19 +C29H34Cl2FN3O3,train,29 +C29H34Cl2N6O3S2,train,23 +C29H34ClN3O,train,8 +C29H34ClN7O,train,9 +C29H34F3N3O6,train,49 +C29H34N2O4,train,15 +C29H34N6O,train,5 +C29H34N6O2,train,5 +C29H34O15,train,49 +C29H34O16,train,26 +C29H34O17,train,12 +C29H34O18,train,23 +C29H35F3N2O3,train,31 +C29H35N3O3,train,20 +C29H35N7O,train,21 +C29H35NO2,train,19 +C29H35NO7,train,8 +C29H35NO9,train,18 +C29H36ClN5O4,train,10 +C29H36F3N3O5,train,21 +C29H36N4O5,train,16 +C29H36N6O4S,train,5 +C29H36O10,train,20 +C29H36O11,train,10 +C29H36O15,train,165 +C29H36O16,train,56 +C29H36O5,train,13 +C29H36O9,train,5 +C29H37ClN6O5,train,3 +C29H37N2O2+,train,6 +C29H37N3O6,train,8 +C29H37N5O3,train,34 +C29H37N7O2S,train,13 +C29H37NO13,train,17 +C29H37NO3,train,5 +C29H37NO5,train,17 +C29H38Cl2N4O4,train,38 +C29H38FN3O3,train,52 +C29H38N2O6,train,29 +C29H38O13,train,18 +C29H38O14,train,15 +C29H38O4,train,16 +C29H38O6,train,5 +C29H38O9,train,5 +C29H39ClN7O2P,train,10 +C29H39N5O7,train,13 +C29H39NO9,train,13 +C29H40N2O4,train,5 +C29H40N2O5,train,13 +C29H40N4O7,train,20 +C29H40N8O3S,train,5 +C29H40O12,train,11 +C29H40O7,train,18 +C29H40O9,train,5 +C29H41F2N5O,train,37 +C29H41N3O3,train,16 +C29H42N2O3,train,8 +C29H42N4O6,train,8 +C29H42N6O3,train,8 +C29H42O10,train,8 +C29H42O4,train,19 +C29H42O8,train,10 +C29H42O9,train,45 +C29H43N2O4+,train,32 +C29H43N7O7,train,29 +C29H43NO4S,train,5 +C29H44F2N6O2,train,16 +C29H44N8O3,train,29 +C29H44O10,train,8 +C29H44O12,train,45 +C29H44O6,train,7 +C29H44O8,train,28 +C29H44O9,train,3 +C29H46N2O3S,train,32 +C29H46O17,train,16 +C29H46O8,train,52 +C29H47N5O7,train,13 +C29H48ClN5O8,train,13 +C29H48O22,train,11 +C29H49N5O9,train,37 +C29H50N4O5,train,10 +C29H51O5P,train,4 +C29H53NO5,train,21 +C29H53NO9,train,21 +C29H55N3O8,train,29 +C29H56N10O7,train,17 +C2H2Cl2O2,train,3 +C2H5O5P,train,9 +C2H6O3S2,train,4 +C2H6O4S,train,5 +C2H7NO3S,train,18 +C2H8NO3P,train,10 +C30H16O8,train,13 +C30H18O10,train,20 +C30H20O11,train,18 +C30H22F2N6O3,train,13 +C30H22F6N6O5,train,17 +C30H22N4O2,train,8 +C30H22O10,train,111 +C30H22O11,train,15 +C30H22O12,train,23 +C30H23N5O,train,4 +C30H24N4O8,train,33 +C30H24N8O2,train,4 +C30H24O10,train,16 +C30H24O12,train,64 +C30H24O9,train,10 +C30H25Cl2F3N4OS,train,5 +C30H25Cl2N3O4,train,10 +C30H25F10NO3,train,3 +C30H26F2N4O5,train,19 +C30H26N2O4,train,13 +C30H26N4O4S2,train,18 +C30H26O10,train,18 +C30H26O12,train,57 +C30H26O13,train,74 +C30H27BrN4O3,train,15 +C30H27ClFN5O3,train,15 +C30H27N2S2+,train,4 +C30H27N5O,train,15 +C30H28N2O15,train,18 +C30H28N2O6S,train,13 +C30H28N6O6S4,train,18 +C30H28N8,train,13 +C30H28O12,train,8 +C30H28O13,train,22 +C30H29F3N6O,train,18 +C30H29F3N6O3,train,29 +C30H29F4N5O2,train,26 +C30H29N3O4,train,16 +C30H30F3N5O,train,35 +C30H30N2O4,train,21 +C30H30O13,train,20 +C30H30O4,train,5 +C30H30O8,train,32 +C30H31F3N4O3,train,11 +C30H31F3N8O,train,44 +C30H31F3N8O3S,train,12 +C30H31F4N3O6S,train,8 +C30H31FN4O2,train,18 +C30H31FN4O3,train,5 +C30H31FN6O4,train,26 +C30H31N3O3,train,8 +C30H31NO11,train,15 +C30H32Cl3NO,train,13 +C30H32F2N4O3,train,13 +C30H32F6N4O,train,16 +C30H32N6O2,train,5 +C30H32O10,train,5 +C30H32O12,train,76 +C30H32O15,train,23 +C30H33BrFN3O5,train,8 +C30H33FN8O2S,train,4 +C30H33N3O5S,train,6 +C30H33N7O2,train,21 +C30H33NO7,train,11 +C30H34BrN4O4+,train,7 +C30H34FN5O5,train,26 +C30H34N2O3,train,59 +C30H34N4O,train,19 +C30H34N4O2,train,62 +C30H34N6O,train,8 +C30H34N8,train,5 +C30H34N8O3,train,14 +C30H34O12,train,38 +C30H34O17,train,13 +C30H34O8,train,30 +C30H35N3O3,train,5 +C30H35N7O2,train,36 +C30H36N2O2,train,24 +C30H36N2O4,train,18 +C30H36O14,train,41 +C30H36O16,train,16 +C30H36O17,train,12 +C30H36O9,train,5 +C30H37N3O,train,6 +C30H37N3O4S,train,18 +C30H37N7O2,train,4 +C30H37NO4,train,16 +C30H37NO7,train,8 +C30H38ClN7O3,train,10 +C30H38FN3O2,train,22 +C30H38N2O5,train,17 +C30H38N6O2,train,13 +C30H38N8O2,train,18 +C30H38O13,train,13 +C30H38O15,train,42 +C30H38O16,train,18 +C30H38O17,train,38 +C30H38O7,train,33 +C30H40ClN7O3S,train,5 +C30H40O4,train,8 +C30H40O7,train,17 +C30H40O8,train,20 +C30H41FN4O12,train,6 +C30H41FO7,train,28 +C30H41NO3,train,10 +C30H42N2O9,train,14 +C30H42N8O3,train,32 +C30H42O10,train,18 +C30H42O7,train,67 +C30H42O8,train,35 +C30H42O9,train,13 +C30H43ClN5O8+,train,5 +C30H44N2O14,train,29 +C30H44O3,train,5 +C30H44O5,train,24 +C30H44O8,train,23 +C30H44O9,train,27 +C30H45ClO6,train,4 +C30H45N9O8,train,5 +C30H46NO7P,train,51 +C30H46O16,train,13 +C30H46O3,train,16 +C30H46O4,train,37 +C30H46O6,train,21 +C30H46O7,train,31 +C30H47N5O2,train,7 +C30H47NO4S,train,31 +C30H48N12O9,train,5 +C30H48N8O8,train,14 +C30H48O2,train,7 +C30H48O4,train,38 +C30H48O5,train,98 +C30H48O7,train,56 +C30H49N5O9,train,16 +C30H49N9O9,train,39 +C30H50O4,train,10 +C30H50O6,train,35 +C30H51N5O7,train,18 +C30H51N5O9,train,13 +C30H52O14,train,16 +C30H52O26,train,64 +C30H52O4,train,43 +C30H53N3O6,train,81 +C30H53NO11,train,17 +C30H54O14,train,34 +C30H56O10,train,28 +C30H59NO10,train,11 +C31H20O10,train,33 +C31H22N6OS,train,8 +C31H23Cl6N2O+,train,5 +C31H23F2N5O3,train,8 +C31H24ClF6N3O2,train,18 +C31H24F3N5O3,train,70 +C31H24O10,train,18 +C31H24O11,train,5 +C31H25F2N5O7S,train,17 +C31H26F2N4O6,train,9 +C31H26N2O3,train,30 +C31H26N4O3,train,17 +C31H27F2N5O3S2,train,18 +C31H27F2N7O3,train,5 +C31H27NO4,train,9 +C31H28ClN7O2,train,40 +C31H28N6O2,train,9 +C31H28O14,train,16 +C31H29Cl2F2N3O4,train,13 +C31H29ClN6O3S,train,12 +C31H29F2N5O3,train,38 +C31H29FN4O5,train,35 +C31H29N5O3S2,train,10 +C31H29N5O6S,train,4 +C31H29N5O7,train,6 +C31H30Br2N4O2,train,10 +C31H30Cl2FNO3,train,8 +C31H30FN5O4,train,18 +C31H30N2O6,train,18 +C31H30N4O,train,8 +C31H30N6O6S4,train,10 +C31H30N8O,train,9 +C31H30O16,train,21 +C31H31Cl2FN4O4,train,23 +C31H31ClFN7O2,train,10 +C31H31FN6O5,train,17 +C31H32F2N4O8,train,20 +C31H32FN7O3,train,14 +C31H32N6O2,train,8 +C31H32O15,train,21 +C31H32O16,train,18 +C31H33ClN2O3,train,8 +C31H33F3N2O5S,train,18 +C31H33FN6O3,train,28 +C31H33N3O5,train,10 +C31H33N3O6S,train,33 +C31H33N5O2S,train,13 +C31H33N5O4,train,53 +C31H33NO7S2,train,13 +C31H34F2N6O2,train,25 +C31H34N2O4,train,18 +C31H34N4O2,train,32 +C31H34O10,train,18 +C31H35Cl2N3O2,train,8 +C31H36F6N6O2,train,5 +C31H36N2O,train,8 +C31H36N2O11,train,21 +C31H36O12,train,3 +C31H36O18S,train,13 +C31H37N5O3,train,5 +C31H37NO10,train,11 +C31H37NO9,train,8 +C31H38F2N8O,train,8 +C31H38N2O8S2,train,10 +C31H38N6O2,train,25 +C31H38N8O3,train,5 +C31H38O11,train,35 +C31H38O16,train,37 +C31H38O17,train,38 +C31H39FN4O7,train,18 +C31H39N7O,train,5 +C31H39N7O2,train,10 +C31H40N4O6,train,13 +C31H40N4O7,train,18 +C31H40N8O3S,train,8 +C31H40O10,train,5 +C31H40O11,train,12 +C31H40O12,train,5 +C31H40O15,train,26 +C31H40O16,train,32 +C31H40O8,train,10 +C31H41NO4,train,4 +C31H42N2O3,train,10 +C31H42N4O6S,train,20 +C31H42N6O3,train,75 +C31H42N6O4,train,42 +C31H42N6O7,train,10 +C31H42O10,train,5 +C31H42O17,train,70 +C31H42O18,train,11 +C31H42O7,train,13 +C31H43ClF3NO2,train,5 +C31H43FN8O3,train,22 +C31H43N3O8,train,5 +C31H43N7O6,train,33 +C31H43NO9,train,22 +C31H44N2O10,train,8 +C31H44O12,train,26 +C31H45N3O8,train,5 +C31H46N4O6,train,36 +C31H46N4O7,train,5 +C31H46O18S2,train,5 +C31H46O4,train,1 +C31H46O5,train,5 +C31H47NO8,train,13 +C31H48O16,train,20 +C31H48O4,train,5 +C31H48O6,train,37 +C31H48O7,train,5 +C31H50O10,train,8 +C31H51NO10,train,16 +C31H52N2O5S,train,18 +C31H52N4O7,train,13 +C31H52O5,train,10 +C32H22O10,train,26 +C32H23ClF3N7O4,train,23 +C32H24N2O7S,train,6 +C32H26N4O2,train,49 +C32H26N4O6,train,12 +C32H27Cl2N3O4,train,13 +C32H28F3N5O4,train,18 +C32H28N4O3,train,5 +C32H29N5O2,train,13 +C32H29NO5,train,12 +C32H30F2N4O4,train,9 +C32H30F5N3O5,train,92 +C32H30FN5O4,train,20 +C32H30N2O4,train,13 +C32H31N3O5S,train,15 +C32H32F2N4O6,train,16 +C32H32F3N5O2S,train,28 +C32H32N2O,train,8 +C32H32N3O10S2+,train,5 +C32H32N4O3,train,6 +C32H32N4O5,train,16 +C32H32O13S,train,24 +C32H33N3O7S,train,13 +C32H34Cl2N4O4S,train,16 +C32H34F3N5O4,train,13 +C32H34N4O5S,train,23 +C32H34O14,train,10 +C32H35ClFN7O2,train,5 +C32H35F3N6O2,train,5 +C32H35N5O3,train,6 +C32H35N5O5,train,18 +C32H36ClN3O5S,train,10 +C32H36F3NO4,train,13 +C32H36N10O2,train,19 +C32H36N2O3,train,13 +C32H36N2O5,train,44 +C32H36N4O3,train,13 +C32H36N6O4,train,4 +C32H36N6O5,train,8 +C32H36N8O2,train,5 +C32H36O13,train,18 +C32H36O15,train,8 +C32H37N5O3,train,5 +C32H37N7O3,train,5 +C32H37N7O5,train,10 +C32H38ClN3O2,train,6 +C32H38N2O6,train,8 +C32H38N2O8,train,35 +C32H38O13,train,18 +C32H38O15,train,27 +C32H38O17,train,10 +C32H38O19,train,37 +C32H38O20,train,10 +C32H38O21,train,15 +C32H39N7O4,train,19 +C32H39NO15,train,18 +C32H39NO2,train,16 +C32H39NO4,train,32 +C32H40N2O5S,train,8 +C32H40N2O8S,train,10 +C32H40N4O5S,train,12 +C32H40O17,train,37 +C32H40O18,train,39 +C32H40O19,train,29 +C32H40O7,train,5 +C32H40O8,train,8 +C32H41N3O7,train,10 +C32H41N5O4S2,train,14 +C32H41N5O5S2,train,9 +C32H41NO11,train,13 +C32H41NO2,train,13 +C32H42N4O4,train,20 +C32H42N6O3,train,29 +C32H42O14,train,21 +C32H42O16,train,57 +C32H42O17,train,34 +C32H42O9,train,21 +C32H43Cl2N5O3,train,5 +C32H43ClN2O9,train,13 +C32H43N5O2,train,5 +C32H43N5O4,train,10 +C32H43N9O10,train,16 +C32H43NO4,train,5 +C32H44N2O9,train,16 +C32H44O10,train,5 +C32H44O12,train,5 +C32H44O14,train,15 +C32H44O16,train,10 +C32H44O19,train,12 +C32H44O7,train,38 +C32H44O8,train,17 +C32H45N3O2,train,7 +C32H45N3O3,train,5 +C32H45N3O4S,train,81 +C32H45NO10,train,4 +C32H45NO7,train,8 +C32H46N8O6S2,train,36 +C32H46O10,train,18 +C32H46O11,train,12 +C32H46O8,train,8 +C32H47F5O3S,train,30 +C32H47N5O5S,train,21 +C32H48N4O8,train,13 +C32H48O10,train,21 +C32H48O5,train,9 +C32H48O6,train,16 +C32H48O9,train,24 +C32H50O13,train,34 +C32H50O5,train,45 +C32H50O6,train,30 +C32H50O8,train,45 +C32H50O9,train,7 +C32H52O14,train,14 +C32H52O6,train,21 +C32H53N2O4+,train,12 +C32H53N9O7S,train,4 +C32H54O15,train,33 +C32H55N9O10,train,4 +C32H56O13,train,8 +C32H56O15,train,34 +C32H59N2O7S+,train,6 +C32H68N6O2,train,12 +C33H23NO3,train,13 +C33H24O10,train,12 +C33H24O13,train,20 +C33H25F6N3O3,train,16 +C33H27NO8,train,29 +C33H29F2N5O4S,train,26 +C33H30ClN3O5,train,16 +C33H30ClN5O3,train,5 +C33H30N4O2,train,20 +C33H31Cl2F3N6O3S2,train,12 +C33H31ClF3NO3,train,21 +C33H31N2O5+,train,10 +C33H32N4O4,train,21 +C33H33FO6,train,8 +C33H33N3O15,train,10 +C33H33N9O2,train,15 +C33H34N4O6,train,58 +C33H35F3N6O3,train,26 +C33H35FO4,train,11 +C33H35N6O7P,train,13 +C33H35N7O6,train,21 +C33H35NO6S,train,13 +C33H36N2O3,train,5 +C33H36N7O7P,train,13 +C33H36O17,train,16 +C33H37F2N7O4,train,10 +C33H38N4O6,train,43 +C33H38N4O8,train,18 +C33H38N6O10,train,16 +C33H38O6,train,10 +C33H39N2O2+,train,8 +C33H39N7O2,train,5 +C33H40N2O9,train,83 +C33H40N6O,train,9 +C33H40N6O3,train,13 +C33H40O15,train,34 +C33H40O18,train,40 +C33H40O19,train,94 +C33H40O21,train,29 +C33H40O22,train,30 +C33H40O7,train,13 +C33H40O9,train,5 +C33H41ClN8O2,train,4 +C33H41N2O8S2+,train,6 +C33H42O10,train,10 +C33H42O17,train,58 +C33H42O19,train,38 +C33H43Cl2N3O2,train,8 +C33H43N7O2,train,19 +C33H44F2N2O3,train,13 +C33H44FN5O3,train,26 +C33H44N4O5,train,18 +C33H44N6O4,train,22 +C33H44O17,train,28 +C33H44O9,train,13 +C33H45F3N2O3,train,18 +C33H45NO10,train,14 +C33H45NO11,train,4 +C33H46O13,train,17 +C33H47NO10,train,12 +C33H47NO13,train,3 +C33H48N2O6,train,8 +C33H48O10,train,13 +C33H49NO7,train,12 +C33H49NO8,train,9 +C33H50O10,train,13 +C33H50O21,train,21 +C33H50O5,train,15 +C33H52O13,train,10 +C33H52O8,train,3 +C33H53NO7,train,5 +C33H53NO8,train,11 +C33H54N12O15,train,13 +C33H54O12,train,13 +C33H55ClN4O11,train,19 +C34H22O22,train,5 +C34H24O10,train,21 +C34H26O8,train,21 +C34H27NO5S2,train,18 +C34H28N4O2,train,5 +C34H29N7O,train,11 +C34H30O15,train,10 +C34H32ClFN8O4,train,10 +C34H33ClF3NO3,train,16 +C34H33N3O5,train,25 +C34H34F2N4O6,train,18 +C34H34N4O4,train,5 +C34H34N8O2,train,14 +C34H34O14S,train,5 +C34H35ClN2O3S,train,31 +C34H36BN3O4,train,12 +C34H36Cl2N8O4,train,10 +C34H36F3NO13,train,23 +C34H36FN5O2,train,5 +C34H36N2O9S2,train,18 +C34H38N3O7P,train,34 +C34H38N6O5,train,10 +C34H38O11,train,23 +C34H38O17,train,24 +C34H39N9O3,train,6 +C34H40O19,train,16 +C34H42N3O7S2+,train,6 +C34H42O11,train,5 +C34H42O17,train,45 +C34H42O18,train,10 +C34H42O19,train,36 +C34H42O20,train,41 +C34H42O22,train,13 +C34H43N3O4,train,21 +C34H43N3O6,train,15 +C34H43N7O2,train,10 +C34H44N2O9,train,13 +C34H44N4O9,train,13 +C34H44N8O3,train,5 +C34H44O13,train,27 +C34H44O18,train,16 +C34H44O19,train,92 +C34H44O22,train,21 +C34H46O14,train,8 +C34H46O17,train,43 +C34H46O19,train,21 +C34H47NO10,train,16 +C34H49N5O6,train,21 +C34H50N4O9S,train,18 +C34H50N8O3,train,8 +C34H50O12,train,13 +C34H50O7,train,27 +C34H51N3O3S,train,21 +C34H52O12,train,10 +C34H53NO11,train,17 +C34H54O8,train,93 +C34H56N10O9,train,14 +C34H57N2O4+,train,9 +C34H58O15,train,33 +C34H59N3O9,train,21 +C34H59NO14,train,12 +C34H60O14,train,12 +C34H63ClN2O6S,train,13 +C34H63N5O9,train,18 +C34H66O14,train,16 +C35H28O19,train,13 +C35H30N4O4,train,26 +C35H32FN5O4S2,train,10 +C35H34Cl2N4O8,train,16 +C35H34ClN5O3S2,train,8 +C35H34N2O7,train,5 +C35H35F2N8O5S+,train,10 +C35H35FN6O3,train,5 +C35H36F3N3O4,train,17 +C35H36O12,train,18 +C35H38Cl2N8O4,train,18 +C35H38N4O6,train,43 +C35H38N8O4,train,16 +C35H39N5O3S,train,14 +C35H39NO11,train,18 +C35H39NO16,train,16 +C35H40O19,train,13 +C35H41N5O5,train,30 +C35H42N2O11,train,11 +C35H42N2O8S2,train,5 +C35H42N2O9,train,17 +C35H42O21,train,18 +C35H43N5O4,train,32 +C35H44O12,train,15 +C35H44O13,train,16 +C35H44O16,train,25 +C35H44O21,train,14 +C35H46ClN5O9S,train,25 +C35H46FN5O9S,train,33 +C35H46O11,train,18 +C35H46O19,train,23 +C35H48O14,train,8 +C35H49F2N7O4,train,10 +C35H49N11O9S2,train,22 +C35H49NO10,train,8 +C35H49NO11,train,12 +C35H49NO9,train,1 +C35H50O16,train,18 +C35H50O20,train,11 +C35H51N5O4,train,23 +C35H52O14,train,26 +C35H52O9,train,10 +C35H53N5O7,train,18 +C35H54O10,train,8 +C35H54O12S2,train,4 +C35H54O14,train,28 +C35H54O9,train,5 +C35H56O8,train,3 +C35H56O9,train,66 +C35H60O15,train,13 +C35H61N3O9,train,18 +C36H28O16,train,29 +C36H30O16,train,52 +C36H32O15,train,5 +C36H32O16,train,9 +C36H33ClN2O7,train,13 +C36H33N5O2,train,8 +C36H36O17,train,10 +C36H36O18,train,38 +C36H37F2NO5,train,17 +C36H38F4N4O2S,train,16 +C36H39NO5,train,34 +C36H40O8,train,13 +C36H41N3O6,train,47 +C36H42N4O3,train,6 +C36H42N6O,train,9 +C36H42O19,train,14 +C36H42O2P+,train,10 +C36H43NO17,train,8 +C36H44N8O8,train,20 +C36H44N8O9,train,21 +C36H46N8O3,train,5 +C36H46O14,train,8 +C36H47N5O4,train,43 +C36H48N2O9,train,18 +C36H48O20,train,47 +C36H49NO12,train,16 +C36H50N2O7,train,18 +C36H51Cl2N3O4,train,5 +C36H52O13,train,4 +C36H52O15,train,10 +C36H54O10,train,21 +C36H54O12,train,34 +C36H54O13,train,13 +C36H54O14,train,26 +C36H55N5O7,train,8 +C36H56O10,train,12 +C36H56O11,train,54 +C36H56O13,train,7 +C36H56O14,train,29 +C36H56O9,train,44 +C36H58O10,train,63 +C36H58O11,train,95 +C36H58O12,train,38 +C36H58O8,train,62 +C36H58O9,train,46 +C36H59N7O2,train,4 +C36H59NO6,train,19 +C36H60O10,train,7 +C36H60O11,train,13 +C36H60O30,train,43 +C36H60O7,train,5 +C36H61NO16,train,10 +C36H62N4,train,5 +C36H62O10,train,21 +C36H62O31,train,31 +C36H62O8,train,10 +C36H62O9,train,63 +C36H63N11O8,train,17 +C36H63N3O9,train,21 +C36H65N13O9S,train,4 +C36H68O15,train,28 +C37H29N3O9S3,train,1 +C37H32O16,train,41 +C37H32O24,train,2 +C37H34O18,train,16 +C37H37N2O10S3+,train,4 +C37H41N2O6+,train,8 +C37H41N9O3S,train,19 +C37H41NO17,train,21 +C37H42F2N8O4,train,12 +C37H42FN7O10,train,10 +C37H42N12O6,train,9 +C37H42O13,train,12 +C37H44ClNO6,train,17 +C37H44O16,train,21 +C37H46FN5O2,train,4 +C37H46O12,train,8 +C37H46O14,train,16 +C37H46O15,train,23 +C37H48N4O5,train,34 +C37H48N4O8S2,train,53 +C37H48N6O5S2,train,32 +C37H48O21,train,10 +C37H49N7O9S,train,27 +C37H50N2O10,train,8 +C37H50O21,train,10 +C37H50O9,train,5 +C37H53NO8,train,23 +C37H56O10,train,31 +C37H58O10,train,22 +C37H61N7O2,train,5 +C37H62N10O16,train,8 +C37H67NO13,train,43 +C38H34O16,train,15 +C38H34O19,train,5 +C38H35N5O6S2,train,11 +C38H36N6O7,train,7 +C38H37F3N6O3,train,15 +C38H38N4O6,train,22 +C38H38N6O3S,train,13 +C38H38O16,train,9 +C38H40N10,train,10 +C38H40N2O10,train,12 +C38H40O18,train,16 +C38H41N5O9,train,26 +C38H42N2O6,train,24 +C38H42O14,train,18 +C38H42O9,train,13 +C38H43N3O4S,train,36 +C38H44ClN5O3,train,9 +C38H44N2O6,train,10 +C38H46F4N6O9S,train,34 +C38H46O16,train,13 +C38H46O8,train,20 +C38H47ClN4O4,train,17 +C38H47N5O7S2,train,25 +C38H48O19,train,17 +C38H50N6O5,train,82 +C38H50N6O9S,train,95 +C38H50O6,train,10 +C38H52N6O7,train,43 +C38H53NO11,train,8 +C38H54ClN3O10S,train,20 +C38H54O13,train,16 +C38H54O19,train,5 +C38H54O24,train,19 +C38H56N6O9,train,13 +C38H56O13,train,21 +C38H56O23,train,26 +C38H58O12,train,11 +C38H58O13,train,19 +C38H58O14,train,32 +C38H60O13,train,10 +C38H60O17,train,14 +C38H60O18,train,40 +C38H61NO9,train,34 +C38H62O10,train,16 +C38H62O12,train,31 +C38H63N7O8,train,14 +C38H63N9O9,train,15 +C38H63NO10,train,16 +C38H65NO14,train,23 +C38H66O17,train,33 +C38H68N10O14,train,8 +C38H69NO13,train,16 +C39H37F6N3O2,train,33 +C39H37N3O3,train,4 +C39H38O12,train,12 +C39H39ClN8O6S,train,9 +C39H40O17,train,16 +C39H44N2O7,train,8 +C39H44O16,train,13 +C39H44O18,train,23 +C39H46N4O3,train,23 +C39H48FN9O4,train,17 +C39H48N4O4,train,8 +C39H48O18,train,21 +C39H50O19,train,11 +C39H50O20,train,35 +C39H50O24,train,10 +C39H50O25,train,9 +C39H51N5O8S,train,14 +C39H52N4O6,train,29 +C39H52O23,train,10 +C39H52O25,train,17 +C39H60N10O8,train,9 +C39H60N12O11,train,8 +C39H62N10O15,train,10 +C39H62N6O6S,train,50 +C39H62O12,train,53 +C39H62O13,train,4 +C39H62O15,train,9 +C39H62O16,train,14 +C39H63NO11,train,30 +C39H63NO12,train,11 +C39H64N4O16,train,16 +C39H65NO10,train,16 +C39H66O14,train,11 +C39H67N5O7,train,22 +C39H68N4O15,train,27 +C3H11NO7P2,train,10 +C3H5NO4,train,4 +C3H6BrNO4,train,17 +C3H6ClNO2,train,4 +C3H6N6,train,5 +C3H6O5S,train,3 +C3H7N3O2,train,5 +C3H7NO5S,train,8 +C3H8NO6P,train,13 +C3H8O6S2,train,16 +C3H9NO3S,train,5 +C40H36O11,train,16 +C40H36O12,train,16 +C40H37N5O,train,10 +C40H38F5N3O3S,train,16 +C40H40O22,train,9 +C40H43N3O6,train,9 +C40H43N7O7S,train,32 +C40H44O17,train,5 +C40H44O22,train,16 +C40H47NO9,train,20 +C40H48O21,train,14 +C40H49N7O7,train,19 +C40H50N8O10,train,22 +C40H52F4N6O9S,train,18 +C40H52O24,train,12 +C40H53N7O5S2,train,36 +C40H56O22,train,13 +C40H56O23,train,14 +C40H58N8O8,train,12 +C40H61N11O9,train,9 +C40H62O14,train,21 +C40H62O15,train,55 +C40H62O16,train,8 +C40H66N4O16,train,24 +C40H70O19,train,21 +C40H71NO14,train,35 +C40H74O20,train,21 +C40H76N2O12,train,25 +C41H28O27,train,4 +C41H30O27,train,5 +C41H32O27,train,10 +C41H42N10O6,train,12 +C41H43N3O7S,train,22 +C41H44N2O20,train,8 +C41H44O17,train,10 +C41H47ClN6O6S,train,8 +C41H47NO19,train,8 +C41H48O11,train,12 +C41H50O13,train,8 +C41H52N4O4S,train,5 +C41H52O25,train,12 +C41H56N8O7,train,19 +C41H62N12O11,train,9 +C41H62O13,train,14 +C41H64O14,train,8 +C41H64O15,train,26 +C41H65N13O10,train,16 +C41H66O12,train,45 +C41H66O13,train,46 +C41H66O14,train,27 +C41H66O15,train,12 +C41H67NO15,train,18 +C41H68O14,train,51 +C41H68O19,train,17 +C41H70O13,train,61 +C41H71N3O8,train,13 +C41H76N2O15,train,29 +C41H76O20,train,17 +C41H79N3O12,train,4 +C42H32O21,train,14 +C42H42O20,train,5 +C42H44ClN2+,train,5 +C42H44O13,train,8 +C42H45ClN6O5S2,train,15 +C42H45ClN8O7S,train,17 +C42H46O21,train,12 +C42H46O22,train,9 +C42H47O23+,train,4 +C42H49N11O7,train,5 +C42H49N5O5,train,12 +C42H51N13O7,train,17 +C42H52N4O7S,train,16 +C42H53NO11,train,16 +C42H54O22,train,13 +C42H54O23,train,25 +C42H54O25,train,17 +C42H56F2N8O6,train,26 +C42H58N8O7,train,18 +C42H58O23,train,31 +C42H62O16,train,106 +C42H64O14,train,24 +C42H64O16,train,16 +C42H64O18,train,35 +C42H64O19,train,14 +C42H65N13O10,train,13 +C42H66O15,train,34 +C42H66O17,train,21 +C42H66O18,train,35 +C42H66O19,train,27 +C42H68O12,train,44 +C42H68O13,train,58 +C42H68O14,train,20 +C42H69NO15,train,27 +C42H70O11,train,74 +C42H70O12,train,20 +C42H70O14,train,19 +C42H70O35,train,9 +C42H71NO29,train,6 +C42H72O13,train,117 +C42H78N2O14,train,5 +C42H80NO4+,train,8 +C43H42N4O6,train,13 +C43H46F3N7O7S,train,16 +C43H48N10O8,train,9 +C43H48N6O11S2,train,8 +C43H48O16,train,5 +C43H48O23,train,5 +C43H48O24,train,9 +C43H49NO18,train,16 +C43H51N3O11,train,30 +C43H52N4O5,train,8 +C43H53NO14,train,58 +C43H54O13,train,5 +C43H58N4O12,train,29 +C43H60N2O12,train,16 +C43H62O24,train,19 +C43H63NO11,train,36 +C43H65FN6O10,train,13 +C43H65N5O10,train,18 +C43H66N12O12S2,train,49 +C43H66N6O8,train,27 +C43H66O16,train,17 +C43H67N11O12S2,train,17 +C43H68O14,train,20 +C43H69N11O14,train,14 +C43H69NO12,train,15 +C43H70O12,train,18 +C43H72O14,train,21 +C43H74N14O11,train,5 +C43H74N2O14,train,18 +C43H75NO16,train,21 +C44H32N4O4,train,23 +C44H45N11O9,train,12 +C44H47F2N9O5S,train,4 +C44H51ClF3N5O5S3,train,4 +C44H59ClN10O8S,train,11 +C44H61N7O11,train,8 +C44H62N2O12,train,9 +C44H64O18,train,22 +C44H68O14,train,12 +C44H68O16,train,19 +C44H68O17,train,11 +C44H70O16,train,36 +C44H70O17,train,36 +C44H70O18,train,15 +C44H70O22,train,20 +C44H70O23,train,14 +C44H73N13O13,train,7 +C44H74O19,train,16 +C44H85NO8P+,train,8 +C45H36O18,train,16 +C45H38O18,train,5 +C45H44O11,train,16 +C45H48ClF3N4O7S3,train,15 +C45H50ClN7O7S,train,21 +C45H53NO14,train,13 +C45H54N8O10,train,27 +C45H56O25,train,19 +C45H57N3O9,train,17 +C45H57NO14,train,29 +C45H63N13O12S2,train,2 +C45H68O14,train,8 +C45H69N11O12S,train,47 +C45H70O16,train,15 +C45H72O12,train,5 +C45H72O16,train,33 +C45H72O17,train,29 +C45H72O18,train,5 +C45H73NO15,train,29 +C45H74O11,train,21 +C45H74O17,train,14 +C45H74O18,train,8 +C45H76O19,train,32 +C45H86O7,train,6 +C45H86O8,train,11 +C46H47ClN8O9S,train,16 +C46H52BF2N11O3,train,12 +C46H54Cl2N2O8,train,5 +C46H54O16,train,16 +C46H56N4O10,train,12 +C46H57NO14,train,21 +C46H58N4O9,train,10 +C46H58N6O14,train,11 +C46H62N4O11,train,26 +C46H65N13O11S2,train,14 +C46H65N13O12S2,train,10 +C46H65N15O12S2,train,5 +C46H66N12O9,train,7 +C46H72O17,train,3 +C46H74O20S,train,12 +C46H75N13O15,train,8 +C46H76O20,train,31 +C46H77NO17,train,48 +C46H80N2O13,train,14 +C47H44ClFN6O6S,train,10 +C47H50N3O7S2+,train,4 +C47H51NO14,train,69 +C47H52O23,train,4 +C47H54O27,train,10 +C47H55ClF3N5O6S3,train,9 +C47H56ClF3N6O5S3,train,4 +C47H62O27,train,11 +C47H65N11O7,train,13 +C47H72O17,train,13 +C47H72O20,train,6 +C47H74N10O16,train,14 +C47H74O16,train,15 +C47H74O17,train,44 +C47H74O18,train,21 +C47H74O19,train,19 +C47H76O16,train,25 +C47H76O17,train,26 +C47H78N2O15,train,13 +C47H78O20,train,3 +C47H80O17,train,63 +C47H80O18,train,12 +C48H43Cl2FN6O6,train,9 +C48H56O27,train,11 +C48H60N6O16,train,13 +C48H64O27,train,30 +C48H70N10O7,train,20 +C48H73ClN2O6,train,5 +C48H74O14,train,8 +C48H74O19,train,12 +C48H74O20,train,9 +C48H74O22,train,4 +C48H76O18,train,99 +C48H76O19,train,193 +C48H76O20,train,26 +C48H76O21,train,9 +C48H77NO17,train,21 +C48H78O18,train,77 +C48H78O19,train,68 +C48H78O20,train,71 +C48H80O40,train,15 +C48H82O18,train,31 +C48H82O19,train,76 +C48H82O20,train,36 +C48H82O41,train,6 +C49H54F2N8O6,train,35 +C49H54N8O8,train,17 +C49H55N9O7,train,10 +C49H60O24,train,39 +C49H62N10O13S2,train,9 +C49H66N10O10S2,train,8 +C49H72O26,train,13 +C49H76N12O14,train,9 +C49H76O20,train,12 +C49H78O16,train,13 +C49H78O19,train,3 +C49H79NO17,train,16 +C4H10N2O2,train,5 +C4H10N2O4S,train,10 +C4H10N3O5P,train,5 +C4H10O6S4,train,5 +C4H11N5,train,23 +C4H11NO3,train,20 +C4H11O4P,train,10 +C4H3N3O4,train,8 +C4H4ClN3O,train,9 +C4H4N2OS,train,4 +C4H4N6O,train,5 +C4H5N3O2,train,50 +C4H5NO3S,train,5 +C4H5NO4S,train,8 +C4H6N4O3,train,13 +C4H6N4O3S2,train,18 +C4H6O5,train,23 +C4H7NO2S,train,5 +C4H7NO3,train,4 +C4H7NO4,train,48 +C4H7NOS,train,5 +C4H8N2O3,train,32 +C4H8N4O4,train,4 +C4H8O5,train,5 +C4H9N3O2,train,13 +C4H9NO3,train,20 +C4HCl2NO2S,train,1 +C50H57NO17,train,21 +C50H62ClN11O6S2,train,11 +C50H64O14,train,12 +C50H64O16,train,12 +C50H67N7O8,train,21 +C50H68N14O10,train,24 +C50H71N13O12,train,34 +C50H71N13O14,train,12 +C50H73N13O11,train,2 +C50H73N15O11,train,4 +C50H74O14,train,4 +C50H78N12O14,train,9 +C50H78O24,train,15 +C50H80N8O17,train,44 +C50H80O23,train,15 +C50H82O22,train,16 +C50H83NO21,train,16 +C50H84O23,train,16 +C50H84O25,train,7 +C51H64N4O13,train,7 +C51H68N14O11S,train,13 +C51H79NO13,train,20 +C51H80N12O14,train,13 +C51H80O20,train,11 +C51H82N8O17,train,19 +C51H82O22,train,27 +C51H84O22,train,39 +C51H84O23,train,53 +C51H94O11,train,13 +C51H96O13,train,16 +C52H69N13O11,train,14 +C52H74N16O15S2,train,5 +C52H76N4O12,train,17 +C52H79N5O12,train,13 +C52H80O24,train,28 +C52H82O21,train,11 +C52H82O24,train,13 +C52H84O21,train,22 +C52H84O22,train,52 +C52H84O24,train,2 +C52H86O21,train,15 +C52H86O22,train,11 +C53H78O24,train,9 +C53H83NO13,train,9 +C53H83NO14,train,27 +C53H84O22,train,14 +C53H84O24,train,14 +C53H84O25,train,11 +C53H86O24,train,8 +C53H87NO19,train,14 +C53H88O22,train,30 +C53H88O25,train,7 +C53H90O22,train,33 +C53H93N7O13,train,8 +C54H69N11O10S2,train,16 +C54H82O25,train,17 +C54H84O23,train,5 +C54H85N13O15S,train,8 +C54H86O16,train,15 +C54H86O22,train,16 +C54H86O23,train,20 +C54H86O24,train,29 +C54H87NO21,train,19 +C54H88O22,train,23 +C54H90O30,train,11 +C54H92O23,train,27 +C54H92O24,train,42 +C54H92O25,train,11 +C54H92O46,train,2 +C55H66ClN7O9S,train,16 +C55H84O22,train,12 +C55H84O25,train,12 +C55H86O24,train,80 +C55H89NO20,train,9 +C55H92O23,train,25 +C55H92O24,train,18 +C55H96N14O13,train,4 +C56H68N12O14S2,train,2 +C56H78N16O12,train,23 +C56H87NO16,train,22 +C56H90O32,train,8 +C56H90O33,train,7 +C56H92O25,train,14 +C56H92O29,train,13 +C56H98N16O13,train,6 +C57H70ClN7O10S,train,16 +C57H70N12O9S2,train,15 +C57H82O26,train,11 +C57H89N7O15,train,16 +C57H90O29,train,13 +C57H92O28,train,52 +C58H103N3O18,train,11 +C58H66N10O9,train,8 +C58H73N7O17,train,22 +C58H78N8O8,train,12 +C58H92O25,train,9 +C58H92O26,train,4 +C58H92O28,train,22 +C58H92O29,train,12 +C58H94O27,train,43 +C58H94O29,train,11 +C58H98O26,train,49 +C59H100O27,train,26 +C59H79N15O21S6,train,2 +C59H84N18O14,train,11 +C59H86O26,train,14 +C59H88O22,train,14 +C59H92O27,train,12 +C59H92O30,train,8 +C59H94O29,train,15 +C59H94O30,train,8 +C59H96O29,train,8 +C5H10N2O3,train,15 +C5H10O3S,train,5 +C5H10O5,train,33 +C5H11N3O2,train,8 +C5H11NO2S,train,19 +C5H11NO2Se,train,15 +C5H11NO3S,train,31 +C5H11NO4S,train,21 +C5H11O8P,train,5 +C5H12BNO4S,train,5 +C5H12N2O2,train,15 +C5H12NO3PS2,train,10 +C5H12NO4P,train,9 +C5H12O5,train,49 +C5H14N2S,train,5 +C5H15N2O3PS,train,12 +C5H15NO4P+,train,8 +C5H2Cl2O2S,train,5 +C5H2F3NO2S,train,18 +C5H2F3NO3,train,26 +C5H2FN3O,train,13 +C5H3Br2NO2,train,5 +C5H3BrO2S,train,10 +C5H3ClF2N2O2,train,4 +C5H3ClO2S,train,9 +C5H3F2NO2S,train,5 +C5H3F2NO3,train,10 +C5H3F3N2O2,train,16 +C5H3F3N2O2S,train,21 +C5H3FO2S,train,14 +C5H3FO4S2,train,5 +C5H3N5O2S3,train,8 +C5H4Cl2N2O,train,8 +C5H4ClNO2,train,15 +C5H4FNO2,train,4 +C5H4N2O3,train,74 +C5H4N2O4,train,15 +C5H4N4,train,10 +C5H4N4O,train,23 +C5H4N4O2,train,10 +C5H4N4S,train,38 +C5H4N6O3S,train,8 +C5H5ClN2O,train,8 +C5H5F2N3O2,train,8 +C5H5FN2O2,train,5 +C5H5N5,train,64 +C5H5N5O,train,20 +C5H5NO2S,train,13 +C5H5NO3,train,4 +C5H5NO3S,train,15 +C5H6ClN3O,train,16 +C5H6N2O2S,train,17 +C5H6N2O3,train,45 +C5H6N2O4,train,5 +C5H6N2OS,train,8 +C5H6O4,train,6 +C5H6O5,train,4 +C5H7N3O2,train,95 +C5H7N3O3,train,5 +C5H7N5O,train,5 +C5H7NO3,train,17 +C5H7NO4S,train,5 +C5H8N2O5,train,25 +C5H8N4O3S2,train,20 +C5H8O4,train,17 +C5H8O4S,train,4 +C5H9N3S,train,5 +C5H9NO2,train,5 +C5H9NO3,train,21 +C5H9NO4,train,74 +C5H9NO4S,train,13 +C60H100O29,train,10 +C60H102O29,train,29 +C60H92N8O11,train,20 +C60H96O22,train,13 +C60H96O28,train,33 +C60H96O30,train,35 +C60H98O29,train,17 +C61H94O30,train,11 +C61H96O29,train,5 +C61H98O28,train,4 +C62H111N11O12,train,29 +C62H111N11O13,train,2 +C62H113N11O12,train,19 +C62H84N14O6,train,10 +C62H86N12O16,train,5 +C62H96O31,train,18 +C62H96O32,train,14 +C63H102O31,train,11 +C63H102O33,train,14 +C63H111N11O12,train,32 +C63H85N8O17+,train,4 +C63H98O30,train,23 +C64H100O31,train,8 +C64H104O34,train,11 +C64H96O26,train,6 +C65H104O30,train,10 +C65H106O30,train,21 +C65H106O32,train,11 +C66H102O33,train,13 +C66H106O32,train,26 +C66H108O32,train,7 +C67H104O33,train,10 +C67H108O25,train,8 +C67H108O33,train,3 +C67H108O34,train,3 +C68H106O33,train,14 +C69H108O32,train,12 +C6H10N2O2,train,16 +C6H10N2O5,train,20 +C6H10N4O2,train,3 +C6H10N6,train,5 +C6H10N6O,train,10 +C6H10NO8P,train,5 +C6H10O4,train,38 +C6H10O5,train,15 +C6H10O5S,train,8 +C6H10O7,train,15 +C6H10O8,train,5 +C6H11N3O,train,14 +C6H11NO2S,train,5 +C6H11NO3,train,49 +C6H11NO3S,train,18 +C6H11NO4S,train,28 +C6H11NOS2,train,10 +C6H11O7P,train,10 +C6H12F2N2O2,train,37 +C6H12N2O3,train,10 +C6H12N4O2,train,5 +C6H12O4,train,5 +C6H12O5,train,15 +C6H12O6,train,98 +C6H12O7,train,39 +C6H13N3O3,train,10 +C6H13N5,train,13 +C6H13N5O,train,13 +C6H13NO2,train,48 +C6H13NO3,train,25 +C6H13NO3S,train,31 +C6H13NO4,train,28 +C6H13NO5,train,88 +C6H13NO6,train,5 +C6H13O9P,train,18 +C6H14N2O3,train,14 +C6H14NO2S+,train,8 +C6H14O6,train,50 +C6H14O6S2,train,5 +C6H14O8S2,train,20 +C6H15N5,train,5 +C6H15NO6S,train,10 +C6H3Br2ClO,train,6 +C6H3Cl2NO2,train,4 +C6H3F3N2O2,train,13 +C6H3F3O3,train,8 +C6H4Br2O3,train,5 +C6H4ClF3N2O,train,7 +C6H4ClF3N2O2,train,16 +C6H4F3NO2S,train,13 +C6H4F3NO3,train,13 +C6H4FNO3,train,26 +C6H4N2O2,train,4 +C6H4N2O2S,train,26 +C6H4O5,train,5 +C6H5BrN4,train,5 +C6H5BrO2S,train,10 +C6H5BrO3,train,5 +C6H5ClN2O2,train,16 +C6H5F2NO2S,train,10 +C6H5F2NO3,train,13 +C6H5F3N2O2,train,50 +C6H5F3N2O3,train,13 +C6H5N3O2S,train,11 +C6H5NO2,train,23 +C6H5NO3,train,30 +C6H6Cl2N2O4S2,train,18 +C6H6ClFN2O,train,14 +C6H6ClNO3,train,2 +C6H6F2N2O2,train,54 +C6H6F2N2O3,train,5 +C6H6F3N3O2,train,5 +C6H6N2O2,train,25 +C6H6N2O2S,train,4 +C6H6N2O3,train,84 +C6H6N2S,train,5 +C6H6N4O2,train,23 +C6H6N4O3,train,5 +C6H6N4O4,train,9 +C6H6N6O2,train,5 +C6H6O3,train,5 +C6H6O3S,train,5 +C6H6O4,train,4 +C6H6O5S,train,26 +C6H6O6,train,13 +C6H6O7,train,5 +C6H7ClN2,train,5 +C6H7ClN2O2,train,67 +C6H7F3O3,train,8 +C6H7N3O,train,18 +C6H7N3O2,train,47 +C6H7N5,train,11 +C6H7NO2,train,10 +C6H7NO2S,train,63 +C6H7NO3S,train,46 +C6H7NO4S,train,5 +C6H8ClN7O,train,44 +C6H8N2O2,train,261 +C6H8N2O2S,train,104 +C6H8N2O3,train,82 +C6H8N4O2,train,17 +C6H8N4O4,train,10 +C6H8O4,train,5 +C6H8O4S,train,5 +C6H8O5,train,5 +C6H8O6,train,15 +C6H8O7,train,95 +C6H9F2NO2,train,11 +C6H9N3O2,train,72 +C6H9N3O3,train,35 +C6H9NO2,train,18 +C6H9NO3S,train,5 +C6H9NO5,train,5 +C6H9O9P,train,13 +C6HBr4N3,train,3 +C6HF6NO3,train,8 +C70H110O36,train,9 +C70H110O37,train,4 +C70H92ClN17O14,train,4 +C71H112O37,train,4 +C75H112O35,train,3 +C77H120O41,train,7 +C78H124O35,train,3 +C7H10ClN3O3,train,42 +C7H10F3NO2,train,18 +C7H10N2O4S2,train,10 +C7H10N2OS,train,4 +C7H10O4,train,5 +C7H10O5,train,5 +C7H10O7,train,13 +C7H11N3O,train,13 +C7H11N3O2,train,110 +C7H11N3O3,train,10 +C7H11N3O6S,train,26 +C7H11NO2,train,9 +C7H11NO3,train,181 +C7H11NO3S,train,13 +C7H11NO4,train,71 +C7H11NO4S,train,25 +C7H11NO5,train,5 +C7H12N2O2,train,10 +C7H12N2O3,train,19 +C7H12N2O5,train,10 +C7H12N2S2,train,5 +C7H12N4O2S,train,5 +C7H12O4,train,49 +C7H12O4S,train,21 +C7H12O6,train,10 +C7H13NO3,train,42 +C7H13NO3S,train,15 +C7H13NO5S,train,30 +C7H14N2O3,train,19 +C7H14N2O4,train,18 +C7H14N4,train,22 +C7H14N4O2S,train,5 +C7H14O6,train,9 +C7H14O8,train,8 +C7H15N3O2,train,10 +C7H15N3O3,train,17 +C7H15N4O3+,train,5 +C7H15N5O4,train,15 +C7H16N2O,train,8 +C7H16N4O2,train,45 +C7H16NO2+,train,28 +C7H16NO3+,train,47 +C7H16O7,train,15 +C7H17NO5,train,10 +C7H18NO2P,train,9 +C7H3Br3O3,train,2 +C7H3ClF3NO2,train,6 +C7H3I3O3,train,5 +C7H4ClFO3,train,13 +C7H4ClN3O2,train,18 +C7H4ClNO2,train,13 +C7H4ClNO2S,train,5 +C7H4F2N4O2,train,13 +C7H4F3NO3,train,24 +C7H4F6N2O2,train,8 +C7H4N2O2S,train,33 +C7H4O3S,train,8 +C7H4O6,train,5 +C7H5Cl2NO2,train,5 +C7H5ClN2O,train,10 +C7H5ClO3,train,8 +C7H5F2NO2,train,13 +C7H5F2NO3,train,5 +C7H5F3N2O2,train,42 +C7H5F3N2O3,train,13 +C7H5F3N6OS3,train,10 +C7H5FN2O,train,10 +C7H5IN2O3,train,10 +C7H5N3O2,train,135 +C7H5N3O5,train,5 +C7H5N5O,train,9 +C7H5N5O3,train,13 +C7H5NO2S,train,15 +C7H5NO3,train,4 +C7H5NO3S,train,27 +C7H5NO4,train,4 +C7H5NO4S,train,5 +C7H5NO5,train,13 +C7H5NS2,train,5 +C7H6Br2N2O2,train,10 +C7H6Cl2N2O4S,train,5 +C7H6ClF3N2O2,train,16 +C7H6ClIN2O2,train,10 +C7H6ClN3O4S2,train,15 +C7H6ClNO2,train,14 +C7H6ClNO3,train,14 +C7H6FNO2,train,13 +C7H6N2,train,5 +C7H6N2O2S,train,56 +C7H6N2O3S,train,10 +C7H6N4,train,10 +C7H6N4O2,train,42 +C7H6O2,train,10 +C7H6O3,train,48 +C7H6O4,train,53 +C7H6O5,train,31 +C7H7BrN2O2,train,10 +C7H7BrN4O2,train,13 +C7H7Cl2N3O,train,8 +C7H7Cl2NO4S2,train,5 +C7H7ClN2O2,train,18 +C7H7F2N3O2,train,5 +C7H7F3N2O2,train,45 +C7H7F3N2O3,train,26 +C7H7N3OS,train,16 +C7H7N5OS4,train,20 +C7H7NO2,train,15 +C7H7NO2S,train,48 +C7H7NO3,train,280 +C7H7NO3S,train,8 +C7H7NO4,train,20 +C7H7O6P,train,5 +C7H8ClNO2,train,4 +C7H8ClNO4S2,train,8 +C7H8F2N2O2,train,44 +C7H8F3N3O2,train,5 +C7H8FN3O4,train,5 +C7H8IN5O,train,5 +C7H8INO2S,train,10 +C7H8N2,train,5 +C7H8N2O,train,18 +C7H8N2O2,train,119 +C7H8N2O3,train,65 +C7H8N4O2,train,51 +C7H8N4O3,train,10 +C7H8N6,train,10 +C7H8NO2+,train,18 +C7H8O3,train,18 +C7H8O3S,train,35 +C7H8O5S,train,18 +C7H9ClN2O2,train,105 +C7H9F3O3,train,8 +C7H9FN3O2P,train,5 +C7H9N2O+,train,51 +C7H9N3O2,train,170 +C7H9N3O3S,train,5 +C7H9N5,train,12 +C7H9N7OS3,train,13 +C7H9NO,train,5 +C7H9NO2,train,21 +C7H9NO2S,train,103 +C7H9NO3,train,55 +C7H9NO3S,train,29 +C7H9NO4,train,15 +C7H9NO6S,train,5 +C7H9O3PS,train,51 +C80H113ClN18O13,train,3 +C82H134O43,train,3 +C8H10ClIN2O,train,36 +C8H10ClN3O,train,7 +C8H10ClN5O3S,train,5 +C8H10F2O3,train,5 +C8H10F3NO3,train,13 +C8H10FN3O3S,train,10 +C8H10FNO2S,train,5 +C8H10IN5,train,8 +C8H10N2O,train,5 +C8H10N2O2,train,258 +C8H10N2O2S,train,34 +C8H10N2O3S,train,28 +C8H10N2O4S,train,21 +C8H10N2S,train,16 +C8H10N4O2,train,10 +C8H10N6S,train,13 +C8H10NO6P,train,5 +C8H10O2,train,5 +C8H11ClN2O2,train,36 +C8H11F3N4O2S2,train,13 +C8H11N,train,15 +C8H11N3O2,train,84 +C8H11N3O3,train,32 +C8H11N3O3S,train,10 +C8H11N5,train,5 +C8H11NO,train,25 +C8H11NO2,train,20 +C8H11NO2S,train,19 +C8H11NO3,train,237 +C8H11NO5S,train,13 +C8H12N2,train,52 +C8H12N2O3,train,35 +C8H12N2O4S,train,10 +C8H12N2O6,train,10 +C8H12N4O5,train,40 +C8H12N5O4P,train,20 +C8H12O5,train,3 +C8H13N3O2,train,5 +C8H13N3O4S,train,13 +C8H13N5O5,train,18 +C8H13NO,train,8 +C8H13NO2,train,61 +C8H13NO4,train,59 +C8H13NO5S,train,8 +C8H14N2O2,train,8 +C8H14N2O3,train,10 +C8H14N2O5,train,10 +C8H14N3O6P,train,26 +C8H14N4O,train,5 +C8H14N4O2,train,16 +C8H14N4S,train,5 +C8H14O3,train,30 +C8H14O4,train,25 +C8H14O6,train,10 +C8H15N3O4,train,5 +C8H15N5OS2,train,13 +C8H15N5S,train,7 +C8H15N7O2S3,train,25 +C8H15NO4,train,13 +C8H15NO4S,train,53 +C8H15NOS2,train,5 +C8H16N2O3,train,52 +C8H16N2O4,train,5 +C8H16N2O4S2,train,10 +C8H16N4O3,train,10 +C8H16O3,train,5 +C8H16O5,train,23 +C8H17N,train,4 +C8H17N3O2S,train,16 +C8H17NO,train,13 +C8H17NO2,train,10 +C8H17NO5,train,22 +C8H18N2O,train,5 +C8H18N2O3S,train,44 +C8H18N2O6S2,train,13 +C8H18N4O2,train,25 +C8H18NO2+,train,18 +C8H19NO,train,20 +C8H20N4,train,8 +C8H4ClF3N4S2,train,10 +C8H4ClF3O2,train,8 +C8H4F3IN2,train,19 +C8H4F3N3O2,train,18 +C8H4F4O2,train,13 +C8H4F4O3,train,5 +C8H4N4O6,train,5 +C8H5Br2N,train,7 +C8H5BrClN,train,8 +C8H5BrClN3O2S2,train,8 +C8H5ClN2O2,train,21 +C8H5F11O2,train,13 +C8H5F2N3O2,train,55 +C8H5F3N2O2S,train,8 +C8H5F3N2OS,train,24 +C8H5F3O3,train,60 +C8H5F3O4,train,13 +C8H5FN2O2,train,26 +C8H5FN4O2,train,6 +C8H5IN2O2,train,12 +C8H5N3O2,train,14 +C8H5N3O2S,train,5 +C8H5NO2S,train,134 +C8H5NO3,train,23 +C8H5NO3S,train,47 +C8H5NO4,train,32 +C8H6BrClNO4P,train,4 +C8H6ClFO3,train,12 +C8H6ClIN2O2S,train,20 +C8H6ClIO3,train,5 +C8H6F2N2O2S,train,5 +C8H6F2O4S,train,21 +C8H6F3NO3,train,40 +C8H6IN3O2,train,23 +C8H6N2O,train,5 +C8H6N2O2,train,260 +C8H6N2O3,train,80 +C8H6N4O2,train,18 +C8H6N4O5,train,10 +C8H6O3,train,14 +C8H6O4,train,10 +C8H6O5,train,8 +C8H7BrN2S,train,32 +C8H7ClFNO2,train,10 +C8H7ClFNO4S,train,13 +C8H7ClN2O2S,train,20 +C8H7ClN4O2,train,7 +C8H7F2NO3S2,train,8 +C8H7F3N2O2,train,13 +C8H7F3O3S,train,8 +C8H7F5N2O2,train,8 +C8H7F5N4O3,train,15 +C8H7FO3,train,13 +C8H7IN4O2,train,8 +C8H7IN4OS,train,24 +C8H7IN6,train,10 +C8H7N3O2,train,208 +C8H7N3O2S,train,20 +C8H7N3O3,train,5 +C8H7N3O5,train,11 +C8H8BrN3O3S2,train,8 +C8H8Cl3NO,train,5 +C8H8ClF3N2O2,train,8 +C8H8ClNO2,train,28 +C8H8ClNO3,train,5 +C8H8F2N2O2,train,5 +C8H8N2O2,train,24 +C8H8N2O2S,train,13 +C8H8N2O3,train,97 +C8H8N2OS,train,5 +C8H8N2OS2,train,32 +C8H8N4,train,16 +C8H8N4O2,train,16 +C8H8O2,train,16 +C8H8O3,train,97 +C8H8O4,train,103 +C8H8O5,train,26 +C8H9ClF2N2O2,train,8 +C8H9ClN2O2,train,20 +C8H9F2N3O2,train,15 +C8H9F3N2O2,train,29 +C8H9FN2O5S,train,8 +C8H9N3O4,train,5 +C8H9N3S,train,10 +C8H9N5,train,13 +C8H9N5O2,train,18 +C8H9NO2,train,58 +C8H9NO2S,train,32 +C8H9NO3,train,270 +C8H9NO3S,train,35 +C8H9NO4,train,47 +C8H9NO5S2,train,5 +C9H10BrN3O,train,5 +C9H10BrNO3S2,train,5 +C9H10Cl2N4,train,8 +C9H10ClN3O2,train,12 +C9H10ClNO2,train,50 +C9H10ClNO4S,train,5 +C9H10F2N2O2,train,31 +C9H10F3N5O2S,train,12 +C9H10FNO2,train,31 +C9H10INO3,train,10 +C9H10N2,train,22 +C9H10N2O2S,train,15 +C9H10N2O3,train,64 +C9H10N2O3S,train,13 +C9H10N2O3S2,train,10 +C9H10N2O5,train,25 +C9H10N4O2,train,49 +C9H10N4O2S2,train,26 +C9H10N4O2S3,train,13 +C9H10N4O4,train,15 +C9H10N4OS4,train,10 +C9H10N6O,train,5 +C9H10O2,train,15 +C9H10O3,train,40 +C9H10O4,train,74 +C9H10O5,train,20 +C9H11BrF2N2O2,train,8 +C9H11Cl2N3O4S2,train,18 +C9H11ClN2O2,train,18 +C9H11ClN2O5,train,9 +C9H11ClN4O2,train,28 +C9H11F3N2O2,train,39 +C9H11F3N2OS,train,8 +C9H11FIN3O4,train,20 +C9H11FN2O5,train,37 +C9H11FN2O6,train,7 +C9H11FN6O4,train,33 +C9H11IN2O4,train,5 +C9H11IN2O5,train,33 +C9H11N,train,5 +C9H11N3O2,train,26 +C9H11N3O3,train,49 +C9H11N3O4,train,21 +C9H11N5O,train,5 +C9H11N5O3,train,10 +C9H11N5O4,train,10 +C9H11N5O6,train,5 +C9H11N5OS3,train,8 +C9H11N5OS4,train,13 +C9H11NO,train,8 +C9H11NO2,train,148 +C9H11NO2S,train,49 +C9H11NO3,train,152 +C9H11NO3S,train,42 +C9H11NO4,train,51 +C9H11NO4S,train,31 +C9H11NO4S2,train,16 +C9H11NO5,train,5 +C9H11NO5S2,train,18 +C9H12BrN3O,train,39 +C9H12BrNO3,train,5 +C9H12BrNO3S2,train,5 +C9H12ClN5O,train,16 +C9H12ClN5O2S2,train,13 +C9H12F2O3,train,8 +C9H12N2O2,train,311 +C9H12N2O2S,train,41 +C9H12N2O3,train,78 +C9H12N2O3S,train,13 +C9H12N2O4S,train,20 +C9H12N2O5,train,27 +C9H12N2O5S,train,13 +C9H12N2O6,train,51 +C9H12N2S,train,23 +C9H12N4O2,train,18 +C9H12N4O3S,train,5 +C9H12N6O5,train,18 +C9H12O4S2,train,8 +C9H13BrN2O2,train,39 +C9H13BrN2O2S2,train,5 +C9H13ClN2O2,train,21 +C9H13ClN6O2,train,20 +C9H13IN2O2,train,5 +C9H13N2O2+,train,16 +C9H13N2O5P,train,10 +C9H13N2O9P,train,18 +C9H13N3,train,5 +C9H13N3O,train,26 +C9H13N3O2,train,72 +C9H13N3O3,train,52 +C9H13N3O3S2,train,13 +C9H13N3O4,train,38 +C9H13N3O6,train,10 +C9H13N5O2S,train,10 +C9H13N5O4,train,36 +C9H13N5O6,train,10 +C9H13NO,train,5 +C9H13NO2,train,113 +C9H13NO2S,train,63 +C9H13NO3,train,154 +C9H13NO3S,train,26 +C9H13NO4S2,train,30 +C9H14BrN3O2S2,train,10 +C9H14IN3O,train,8 +C9H14N2O12P2,train,5 +C9H14N2O2,train,168 +C9H14N2O2S2,train,5 +C9H14N2O3,train,5 +C9H14N2O6,train,9 +C9H14N3O7P,train,18 +C9H14N4,train,8 +C9H14N4O2,train,8 +C9H14N4O4,train,10 +C9H14N4O5,train,16 +C9H14N5O4P,train,80 +C9H14O4S,train,8 +C9H14O5,train,8 +C9H15BrN2O3S2,train,8 +C9H15N3O11P2,train,13 +C9H15N3O4S,train,33 +C9H15N3O5S,train,10 +C9H15N3S,train,21 +C9H15N4O4+,train,9 +C9H15N5O,train,16 +C9H15N5O3,train,8 +C9H15NO2,train,60 +C9H15NO3,train,248 +C9H15NO4,train,52 +C9H16Br2N5O4P,train,5 +C9H16ClN5,train,8 +C9H16N2O2,train,5 +C9H16N2O4S,train,13 +C9H16N3O2S+,train,10 +C9H16N4O,train,8 +C9H16N4S2,train,5 +C9H16O3,train,16 +C9H16O4,train,16 +C9H16O4S,train,5 +C9H17N3O,train,5 +C9H17NO,train,5 +C9H17NO2,train,146 +C9H17NO4,train,5 +C9H17NO5,train,43 +C9H18Cl3N2O2P,train,5 +C9H18N2O2,train,23 +C9H18N2O3,train,19 +C9H18N2O4S,train,23 +C9H18N6,train,15 +C9H18NO4+,train,5 +C9H18O5S,train,5 +C9H18O6,train,4 +C9H18O7,train,8 +C9H19NO4,train,89 +C9H20N2O5S,train,16 +C9H4BrF3N2O2,train,20 +C9H4ClFN2O2,train,10 +C9H4F2O3,train,5 +C9H4F3N3O4S,train,8 +C9H4F3NO3,train,5 +C9H4F3NO4,train,8 +C9H4N4O4,train,5 +C9H5Br2NO,train,18 +C9H5Cl2NO,train,11 +C9H5ClF3N3O2,train,8 +C9H5ClFN3O2,train,5 +C9H5ClFNO2,train,8 +C9H5ClINO,train,13 +C9H5ClN2O2S,train,10 +C9H5ClN4,train,8 +C9H5ClO3,train,11 +C9H5F2NO2,train,24 +C9H5F2NO2S,train,5 +C9H5F3N2O2,train,82 +C9H5F3N4O2,train,8 +C9H5FN2O2,train,23 +C9H5FN2O2S,train,10 +C9H5FO3,train,18 +C9H5I2NO,train,13 +C9H5N3O2,train,5 +C9H6Cl2N2O2S2,train,10 +C9H6ClNO,train,5 +C9H6ClNO4,train,8 +C9H6F2N2O2,train,16 +C9H6F2O4,train,13 +C9H6F3N3O2,train,42 +C9H6F3NO2S,train,5 +C9H6FN3O2,train,49 +C9H6FNO2,train,42 +C9H6FNO3,train,4 +C9H6I3NO3,train,23 +C9H6N2O2,train,84 +C9H6N2O2S,train,24 +C9H6N2O4,train,15 +C9H6O2S,train,10 +C9H6O3,train,47 +C9H6O3S,train,13 +C9H7BrFN5O2,train,12 +C9H7BrN2O2,train,5 +C9H7Cl2N3S,train,16 +C9H7Cl2N5,train,28 +C9H7ClF2O3,train,8 +C9H7ClFN5O2,train,5 +C9H7ClFNO3,train,13 +C9H7ClN2O3,train,10 +C9H7ClO4,train,3 +C9H7F2N3O2,train,29 +C9H7F2NO3,train,39 +C9H7F3O2,train,9 +C9H7F3O3,train,34 +C9H7F3O4,train,21 +C9H7FO2S,train,8 +C9H7FO3,train,10 +C9H7IN2O2,train,61 +C9H7IO2,train,13 +C9H7N,train,8 +C9H7N3O2S,train,21 +C9H7N3S,train,5 +C9H7N7O2S,train,23 +C9H7NO,train,16 +C9H7NO2,train,65 +C9H7NO2S,train,21 +C9H7NO3,train,28 +C9H7NO3S,train,70 +C9H8BrF3N4O,train,12 +C9H8BrN3O,train,8 +C9H8BrNO3S2,train,5 +C9H8ClF3N2O2,train,8 +C9H8ClFO3,train,16 +C9H8ClN5,train,5 +C9H8ClN5S,train,30 +C9H8ClNO3,train,67 +C9H8F2O2,train,9 +C9H8FNO2,train,13 +C9H8IN5,train,8 +C9H8N2O2,train,335 +C9H8N2O2S,train,128 +C9H8N2O3,train,161 +C9H8N2O3S,train,34 +C9H8N2O4,train,8 +C9H8N2OS2,train,5 +C9H8N4O2,train,12 +C9H8N4O2S,train,7 +C9H8O2,train,5 +C9H8O3,train,34 +C9H8O4,train,32 +C9H9BrN2O3,train,20 +C9H9BrN6OS,train,5 +C9H9Cl2N3,train,26 +C9H9Cl2N3O,train,13 +C9H9Cl2NO2,train,10 +C9H9ClFNO2,train,5 +C9H9ClFNO5S,train,5 +C9H9ClN2O3,train,18 +C9H9ClO3,train,5 +C9H9ClO4,train,5 +C9H9F2N,train,10 +C9H9F2NO2,train,31 +C9H9F3N2O2,train,45 +C9H9F3N2O4S,train,8 +C9H9F3N4O2,train,5 +C9H9F3O3,train,16 +C9H9FN2O3,train,14 +C9H9FO3,train,42 +C9H9N3O2,train,181 +C9H9N3O2S,train,29 +C9H9N3O3,train,5 +C9H9N5O5,train,10 +C9H9N5S,train,8 +C9H9NO,train,5 +C9H9NO2,train,58 +C9H9NO3,train,117 +C9H9NO4,train,20 +C9H9NO4S,train,11 +C10H10BrClN4O,val,5 +C10H10N4OS,val,20 +C10H11BrN2O2,val,5 +C10H11ClF3N3,val,8 +C10H11ClFN5O3,val,32 +C10H11N3O6S,val,5 +C10H11NO2S,val,47 +C10H12BrN5S,val,5 +C10H12ClNO,val,5 +C10H12N2O3,val,98 +C10H12N4O4,val,30 +C10H12N4O5S,val,42 +C10H13BrN2O4S,val,14 +C10H13N5O,val,36 +C10H13N5O2S,val,13 +C10H14BrNO3S2,val,13 +C10H14F3N3O4S,val,13 +C10H14IN3O,val,5 +C10H14N2O3S,val,26 +C10H15NO,val,10 +C10H15NO3,val,122 +C10H16F3N3O,val,5 +C10H16N2O6S2,val,10 +C10H16N4O7,val,13 +C10H16N8S2,val,20 +C10H17N3O4S,val,13 +C10H17NO2,val,13 +C10H17NO4S2,val,9 +C10H18N2O4S,val,33 +C10H21N,val,10 +C10H21NO7,val,26 +C10H24N2O2,val,13 +C10H5ClO4,val,15 +C10H6FNO2,val,71 +C10H6FNO2S,val,16 +C10H7Cl2N3O2S,val,5 +C10H7F2N3O,val,25 +C10H8ClIN2,val,13 +C10H8ClNO2S,val,21 +C10H8F2O4,val,16 +C10H8O2,val,5 +C10H9Cl2N3S2,val,13 +C10H9ClN2O3S2,val,13 +C10H9N5O,val,10 +C11H10BrClN4O,val,10 +C11H10Cl2N2O,val,12 +C11H10Cl2N4,val,12 +C11H10ClN3O2,val,47 +C11H11BrN2O,val,5 +C11H11BrN2O4,val,13 +C11H11BrN4O2S,val,25 +C11H11BrO4,val,8 +C11H11ClN2O4S2,val,13 +C11H11F3N2O3,val,42 +C11H11F3N2O4,val,16 +C11H11F3N6S,val,5 +C11H11N,val,7 +C11H11NO2,val,48 +C11H12ClNO4,val,15 +C11H12F6N4O3,val,6 +C11H12N6O2,val,9 +C11H12O5,val,15 +C11H13ClN2O5S,val,5 +C11H13F3N2O,val,5 +C11H13F3N2O2,val,16 +C11H13IN4O3,val,18 +C11H13N,val,18 +C11H13N3S2,val,8 +C11H13NO4S2,val,5 +C11H14BrNO3S2,val,10 +C11H14ClN5,val,8 +C11H14N2O4,val,20 +C11H14N4O2S3,val,8 +C11H14N4O4,val,60 +C11H14N4O4S,val,16 +C11H14N4O5,val,25 +C11H14N4S,val,21 +C11H14O3,val,23 +C11H15N2O4PS,val,15 +C11H15N3O2,val,27 +C11H15N3O4S,val,8 +C11H15N3O6,val,23 +C11H16N2O2,val,72 +C11H16N4O2S2,val,10 +C11H17BrN4O,val,15 +C11H17ClO7P2,val,5 +C11H17N3O5S,val,29 +C11H17NO3S2,val,10 +C11H17NO4S,val,21 +C11H17NO6,val,5 +C11H18ClN7O,val,18 +C11H18N2O3,val,30 +C11H18N2O5S,val,10 +C11H18N4O3S,val,18 +C11H18NO+,val,8 +C11H19N3O5S2,val,13 +C11H5F2NO4S,val,5 +C11H6BrN3OS,val,7 +C11H7ClF3N3OS,val,13 +C11H7ClN2O2,val,28 +C11H7FN2O3,val,13 +C11H8Br2N2O2,val,5 +C11H8Cl2N4OS,val,5 +C11H8ClNO2S,val,16 +C11H8ClNO3,val,36 +C11H8F3IN2O,val,13 +C11H8N2O2,val,13 +C11H9BrClNO2S2,val,8 +C11H9F2NO3S2,val,16 +C11H9FN2O3,val,13 +C11H9NO2,val,169 +C12H10Cl2N2O2S,val,56 +C12H10Cl2N2O2S2,val,5 +C12H10F3N3O3,val,10 +C12H10FN3O2S2,val,5 +C12H10N6O,val,18 +C12H10O4,val,10 +C12H11BrN2O3,val,31 +C12H11BrN2O3S,val,39 +C12H11Cl2N3OS,val,13 +C12H11ClN4O2S,val,23 +C12H11FN2O2,val,24 +C12H11FN2O2S,val,16 +C12H11NO5S,val,5 +C12H12BrClN4,val,8 +C12H12BrClN4O,val,5 +C12H12BrN3O2S,val,39 +C12H12BrN5O,val,25 +C12H12ClF2NO4S,val,24 +C12H12ClN5,val,8 +C12H12ClNO3,val,72 +C12H12F3NO3,val,32 +C12H12FNO4,val,21 +C12H12N2O2S,val,54 +C12H12O3,val,16 +C12H13BrN2O4S3,val,8 +C12H13ClINO,val,8 +C12H13ClN2O3S,val,8 +C12H13F2N3O2S,val,10 +C12H13F3N2O2,val,61 +C12H13FN6OS,val,10 +C12H13N5OS,val,8 +C12H13NO2,val,72 +C12H13NO4,val,100 +C12H14ClFN2O2S2,val,5 +C12H14ClN3O3S,val,8 +C12H14ClNO4,val,13 +C12H14F2N4O,val,5 +C12H14F2N6OS,val,16 +C12H14F3NO4S,val,13 +C12H14FNO5S,val,21 +C12H14N2O2,val,71 +C12H14N2O3,val,217 +C12H14N2O4S2,val,26 +C12H14N4O3S,val,20 +C12H14O4S,val,8 +C12H15ClN2O2,val,5 +C12H15F2N3O3,val,13 +C12H15F3N4O4,val,13 +C12H15FN4S,val,8 +C12H15N5O2S,val,8 +C12H15N5O3,val,51 +C12H15NO4,val,119 +C12H15NO5S,val,37 +C12H16BrN3O3,val,13 +C12H16BrNO3S,val,10 +C12H16ClN5O3,val,26 +C12H16F3N3O2,val,29 +C12H16N2O,val,10 +C12H16N2O6,val,5 +C12H16N4O3,val,5 +C12H16N4OS2,val,10 +C12H16N6OS,val,13 +C12H16O3,val,10 +C12H16O4,val,13 +C12H16O5,val,11 +C12H17N3O2,val,10 +C12H17N5O2S2,val,26 +C12H18BrN3O2,val,18 +C12H18F3N3O3S,val,25 +C12H18F3NO3,val,13 +C12H18IN3O,val,8 +C12H18N4O2S2,val,8 +C12H19N3O3S2,val,20 +C12H19N3O4,val,28 +C12H20F3N3O3S,val,32 +C12H20O3,val,5 +C12H20O8,val,16 +C12H21NO4S,val,29 +C12H21NO7S,val,15 +C12H23NO3,val,10 +C12H24N2O2,val,8 +C12H7ClF2N2O,val,15 +C12H7ClN2O4S2,val,5 +C12H7I2N,val,15 +C12H8BrClN2O,val,8 +C12H8BrClN4O3S,val,8 +C12H8Cl2N2OS2,val,5 +C12H8Cl2N4O2,val,8 +C12H9BrN2O2S,val,20 +C12H9Cl2N3O,val,15 +C12H9Cl2NO4,val,5 +C12H9ClN6OS,val,10 +C12H9N3O5,val,20 +C13H10Cl2N2OS,val,29 +C13H10N2O3,val,94 +C13H11BrN2S,val,10 +C13H11ClF3N3O,val,18 +C13H11ClN2OS2,val,5 +C13H11ClN6S,val,8 +C13H11N3OS3,val,13 +C13H11N7OS,val,29 +C13H12Cl2N2O3,val,5 +C13H12Cl2N4O,val,5 +C13H13Cl2N3OS,val,18 +C13H13ClN2O2,val,16 +C13H13ClN2O4S,val,21 +C13H13F2N3O4S,val,38 +C13H13N3O5S,val,10 +C13H13N3O5S2,val,29 +C13H13N3S3,val,10 +C13H13N5O2S,val,10 +C13H14ClF3N2O3,val,39 +C13H14ClFN2O3,val,21 +C13H14ClN3O,val,8 +C13H14ClN5O2,val,5 +C13H14ClN5S,val,24 +C13H14F3N3O3,val,5 +C13H14F3NO4S,val,18 +C13H14FN3O2,val,16 +C13H14FN3O4S,val,26 +C13H14N2OS,val,20 +C13H14N4O2S2,val,5 +C13H14N4O3S,val,47 +C13H14N4O5S,val,13 +C13H15BrN2OS,val,14 +C13H15Cl2NO,val,8 +C13H15ClN4O3,val,33 +C13H15ClN6O,val,5 +C13H15F3N2O3,val,19 +C13H15FN6S,val,8 +C13H15N3O2S2,val,85 +C13H15N7O2S,val,15 +C13H15NO4S2,val,10 +C13H16BrNO3,val,38 +C13H16ClN5S,val,8 +C13H16ClNO2S2,val,26 +C13H16N2O,val,35 +C13H16N2O3S,val,42 +C13H16N2OS3,val,13 +C13H16N6O,val,58 +C13H16N6O2,val,13 +C13H16N6O2S,val,30 +C13H17BrN2O3,val,10 +C13H17ClN2O4S,val,13 +C13H17F3N4O2S,val,20 +C13H17F3N6O,val,29 +C13H17N3O4,val,25 +C13H17N5O4S,val,44 +C13H17NO2,val,110 +C13H18BrN3O2,val,8 +C13H18N2O3S2,val,10 +C13H18N2O5,val,28 +C13H18N4O3S,val,54 +C13H18N6O2S,val,34 +C13H18N6O2S2,val,10 +C13H19BrN4S,val,8 +C13H19ClN4O2S,val,5 +C13H19F3N4O2,val,89 +C13H19N3O2S,val,26 +C13H19N3O5,val,19 +C13H19N3O7,val,34 +C13H19N5O,val,34 +C13H19N7O2,val,25 +C13H19N7OS,val,8 +C13H19NO3,val,41 +C13H19NO3S,val,13 +C13H19NO3S2,val,23 +C13H20N4OS2,val,8 +C13H20N6,val,29 +C13H20N6O,val,8 +C13H20N6O2,val,18 +C13H20O3,val,24 +C13H21N5S,val,8 +C13H22N4O7,val,16 +C13H22N6O4S,val,9 +C13H22O3,val,25 +C13H23N3O2S,val,8 +C13H23NO3,val,20 +C13H24N4O3S,val,34 +C13H24N4O4,val,13 +C13H27N3O3S,val,8 +C13H2F2N4O,val,9 +C13H6Br2F6N2O2S,val,8 +C13H8Cl2N2O4,val,16 +C13H8ClF3N2O,val,10 +C13H8F3N7S,val,8 +C13H9BrO2,val,8 +C13H9ClN2O6S,val,8 +C13H9F3N2O2,val,29 +C13H9F3N4O2S,val,10 +C13H9N3O3S,val,5 +C13H9N5O2,val,4 +C13H9N5O3S,val,26 +C13H9N5O5S2,val,5 +C14H10Cl2N2O2S,val,29 +C14H10ClN3OS,val,18 +C14H10ClN5O2S,val,9 +C14H10F3N5,val,8 +C14H10F4N4O3,val,10 +C14H10FN3O2S,val,44 +C14H10O6,val,27 +C14H11BrN2O,val,5 +C14H11BrN2OS,val,10 +C14H11BrN2S,val,13 +C14H11ClN2O4,val,23 +C14H11ClN4O,val,5 +C14H11F3N2O2,val,10 +C14H12BrN5,val,26 +C14H12BrNO3,val,5 +C14H12BrNO4,val,23 +C14H12Cl2N4O2,val,15 +C14H12ClF3N4O,val,23 +C14H12ClN5O,val,29 +C14H12F2N4O2S,val,24 +C14H12N2O3,val,47 +C14H12N6O,val,8 +C14H12O11,val,13 +C14H12O8,val,10 +C14H13BrN2OS,val,31 +C14H13Cl2N3O2,val,23 +C14H13Cl2NO3,val,20 +C14H13F4N3O,val,6 +C14H13FN4O3S,val,18 +C14H13N3O2,val,10 +C14H13N3O3S,val,39 +C14H13N3O6,val,5 +C14H13N3S,val,8 +C14H13NO3,val,40 +C14H14ClN3O2S,val,77 +C14H14ClN3S,val,5 +C14H14ClN5O,val,37 +C14H14F2N4OS,val,32 +C14H14F3N5O2,val,11 +C14H14F3N5O3S,val,10 +C14H14F3NO3,val,13 +C14H14F3NO4,val,13 +C14H14N4S,val,5 +C14H14N6O,val,41 +C14H15Cl2N3O,val,47 +C14H15Cl2NO3,val,5 +C14H15ClF3N3,val,7 +C14H15F3N2O4S,val,10 +C14H15F3N6,val,29 +C14H15N3O3,val,90 +C14H15N3OS2,val,37 +C14H15N5O2,val,34 +C14H15N5S,val,11 +C14H15N5S2,val,8 +C14H16BrN5,val,8 +C14H16BrNO3,val,5 +C14H16BrNO3S,val,5 +C14H16ClN5O2,val,23 +C14H16ClN7,val,8 +C14H16ClN7O,val,21 +C14H16N2O,val,5 +C14H16N2O6,val,14 +C14H16N6O,val,23 +C14H17BrN2O2,val,10 +C14H17ClFN3O2,val,5 +C14H17ClN4O2,val,44 +C14H17ClN4OS,val,18 +C14H17F3N2O2S2,val,31 +C14H17F3N4O2,val,23 +C14H17FN2O4S,val,13 +C14H17N3S,val,8 +C14H17N5O4,val,18 +C14H17N5OS,val,104 +C14H17N5S,val,5 +C14H18BrFN2O2,val,15 +C14H18BrN3O3,val,10 +C14H18ClN5O,val,10 +C14H18FN3O2,val,10 +C14H18N2O2S3,val,14 +C14H18N2O4S2,val,13 +C14H18N2O6,val,13 +C14H18N4O4S,val,36 +C14H18N6O3,val,5 +C14H18N6OS,val,8 +C14H19BrFNO3,val,17 +C14H19BrN2O2,val,23 +C14H19ClN2O4S,val,31 +C14H19F2NO3S,val,5 +C14H19F3N2O3S,val,31 +C14H19F3N4O2,val,24 +C14H19F3N4O3,val,17 +C14H19FN2O3S,val,8 +C14H19FN4O3S,val,21 +C14H19N3O,val,12 +C14H19N3O4,val,23 +C14H19N3O5,val,28 +C14H19NO7,val,18 +C14H20Br2N2,val,13 +C14H20Cl2N2O,val,13 +C14H20ClN5O2,val,27 +C14H20F2N4O3,val,26 +C14H20FN5O,val,5 +C14H20N2O2,val,42 +C14H20N2O4,val,64 +C14H20N4O2S2,val,8 +C14H20N4O3S2,val,16 +C14H20N6O3,val,15 +C14H21N3O4S,val,102 +C14H21N5,val,33 +C14H21NO3S,val,13 +C14H22F2N2O2,val,15 +C14H22N6O2,val,39 +C14H23F3N2O2,val,24 +C14H23N3O2S,val,55 +C14H23N5O2,val,54 +C14H25N5O2,val,16 +C14H25NO3S,val,8 +C14H25NO5,val,23 +C14H27NO4,val,8 +C14H29NO2,val,18 +C14H7Cl2NO3,val,27 +C14H8BrNO2S,val,10 +C14H8O4,val,25 +C14H8O7S,val,5 +C14H9F3N4O,val,16 +C15H10ClFN2OS,val,29 +C15H10N4OS2,val,36 +C15H10N6S,val,17 +C15H11BrN2O2S,val,11 +C15H11BrN2S,val,13 +C15H11BrO2,val,1 +C15H11ClFNO3,val,5 +C15H11F2N5O,val,34 +C15H11N3O2S2,val,16 +C15H12Cl2N2O3S,val,14 +C15H12Cl2N4O,val,28 +C15H12ClF4N3O,val,18 +C15H12ClN3O2S,val,18 +C15H12ClN7,val,3 +C15H12N2O2S2,val,16 +C15H12N4O3S2,val,10 +C15H12OS2,val,10 +C15H13BrN2OS,val,5 +C15H13BrN2S,val,16 +C15H13ClFNOS,val,18 +C15H13ClN2O3,val,20 +C15H13ClN2O3S,val,5 +C15H13ClN4,val,10 +C15H13ClN6S,val,13 +C15H13F2N7O2S2,val,10 +C15H13F2NO4S,val,24 +C15H13FN2O2S,val,8 +C15H13FN2O3S,val,16 +C15H13FN4O3,val,5 +C15H13I2NO4,val,26 +C15H13N3O2S2,val,16 +C15H13N3O6,val,5 +C15H13N3OS2,val,85 +C15H13N3S,val,6 +C15H13NO2,val,4 +C15H14BrClN4O,val,12 +C15H14BrN3,val,13 +C15H14Cl2N2OS,val,33 +C15H14ClFN2O3,val,13 +C15H14ClFN4O,val,5 +C15H14ClNO2S,val,16 +C15H14ClNO3,val,13 +C15H14F2N4O4S,val,15 +C15H14F3N3O3,val,48 +C15H14FNO4,val,13 +C15H14N2O3,val,23 +C15H14N2O3S2,val,34 +C15H14N2O6,val,13 +C15H14N4O2,val,52 +C15H14N4O3,val,25 +C15H14O3,val,41 +C15H15Br2N3O,val,15 +C15H15BrN6,val,5 +C15H15Cl2N3O3S2,val,16 +C15H15Cl2NO3,val,16 +C15H15ClF2N4O,val,15 +C15H15ClFN3O5,val,5 +C15H15ClFNO3,val,26 +C15H15ClN2O4,val,25 +C15H15ClN4OS,val,23 +C15H15F2NO4,val,18 +C15H15F3N2O3,val,56 +C15H15F3N4O2S,val,23 +C15H15FN2O,val,8 +C15H15FN2O2S,val,48 +C15H15FN2S,val,29 +C15H15FN4,val,13 +C15H15N5S2,val,45 +C15H15NO5S,val,5 +C15H15NO5S2,val,5 +C15H16ClN3O2S,val,44 +C15H16ClN3O3S,val,8 +C15H16ClNO2S2,val,13 +C15H16F2N2O3,val,38 +C15H16F3N5S,val,5 +C15H16FN3O4,val,8 +C15H16N2O2S2,val,52 +C15H16N2O4S2,val,29 +C15H16N2O5,val,105 +C15H16N2OS2,val,44 +C15H16N3S+,val,6 +C15H16N4O3,val,154 +C15H16N4O3S,val,97 +C15H16N4O4,val,44 +C15H16N4OS,val,139 +C15H16N4S2,val,6 +C15H16N6O2,val,96 +C15H16N6S,val,30 +C15H16O7,val,10 +C15H16O9,val,44 +C15H17BrN4O,val,68 +C15H17ClN2O2,val,28 +C15H17FN4OS,val,8 +C15H17FN6O2S,val,18 +C15H17N3O,val,99 +C15H17N3O3S2,val,32 +C15H17N3O4S,val,65 +C15H17N3O5S,val,13 +C15H17N5O2S,val,73 +C15H17N5S2,val,26 +C15H17NO5S,val,31 +C15H18BrN3O,val,31 +C15H18BrN3OS,val,13 +C15H18ClNO4S,val,16 +C15H18F2N6O,val,53 +C15H18F3N5O,val,16 +C15H18FN5O,val,47 +C15H18FN5O2,val,64 +C15H18FNO3S2,val,17 +C15H18N2O3,val,91 +C15H18O3,val,46 +C15H18O3S,val,21 +C15H19F3N2O,val,13 +C15H19F3N2O4S,val,16 +C15H19FN4O,val,13 +C15H19N3O,val,78 +C15H19N3O3S,val,281 +C15H19N7S,val,10 +C15H19NO3S2,val,16 +C15H19NO4S2,val,10 +C15H19NO6S,val,5 +C15H20ClNO3S,val,13 +C15H20F2N2O2,val,21 +C15H20FN3O3S,val,39 +C15H20FNO3S,val,5 +C15H20N2O3S,val,130 +C15H20N4O2,val,120 +C15H20N6O3,val,8 +C15H20O3,val,36 +C15H20O5,val,76 +C15H20O8,val,30 +C15H21BrN2O2,val,13 +C15H21FN2O4S,val,16 +C15H21N3O4,val,82 +C15H21N3O5S,val,23 +C15H21N5O2S,val,94 +C15H21N5O3,val,25 +C15H21N5O4,val,31 +C15H22ClN5O,val,5 +C15H22F2N4O,val,8 +C15H22FN3O3S,val,10 +C15H22N2O2S3,val,21 +C15H22N2O3S2,val,36 +C15H22N6O2,val,24 +C15H22N6O3,val,15 +C15H22N8O2,val,8 +C15H22N8O8S,val,10 +C15H23N5O5,val,13 +C15H24N2,val,6 +C15H24N2O17P2,val,9 +C15H24N2O4S2,val,7 +C15H24N4O3,val,91 +C15H24N4O4,val,49 +C15H28O5,val,5 +C15H29N3O,val,12 +C15H7ClO7,val,5 +C15H8ClF5N2O3,val,21 +C15H9ClO3S,val,13 +C15H9F3N2O3,val,5 +C15H9F3N2OS,val,13 +C15H9N3O,val,9 +C16H10Cl2FN5S,val,5 +C16H10Cl2N4,val,5 +C16H10ClF4NO2,val,11 +C16H10F2N6,val,16 +C16H10F4N4O,val,21 +C16H10F6N2O4S,val,6 +C16H10F9N3O3S,val,8 +C16H10O5,val,16 +C16H11Cl2NO3,val,9 +C16H11ClF6N4O2,val,8 +C16H11ClN2O2S2,val,6 +C16H11ClN4OS,val,5 +C16H11ClN6,val,16 +C16H11FN6O,val,39 +C16H11N3OS2,val,13 +C16H12Cl2N2O,val,18 +C16H12ClN3S,val,13 +C16H12F3N5O,val,25 +C16H12FN3O3,val,23 +C16H12N2O3,val,37 +C16H12N6O5,val,29 +C16H12O3,val,58 +C16H12O6,val,173 +C16H13Cl2N3O2S,val,18 +C16H13Cl2N5O,val,1 +C16H13Cl2NO4,val,15 +C16H13ClN2O3,val,34 +C16H13ClN4S,val,20 +C16H13ClO7,val,25 +C16H13F2N3O,val,35 +C16H13FN2O2,val,20 +C16H13FN2OS2,val,41 +C16H13N5O2,val,25 +C16H13N5O2S2,val,15 +C16H13NO4S,val,6 +C16H14BrN3O3,val,16 +C16H14Cl2N2O5S,val,12 +C16H14ClF2N5O2,val,22 +C16H14ClFN4O2,val,24 +C16H14F2N4O,val,8 +C16H14F3N3O3S2,val,17 +C16H14F3NO2,val,10 +C16H14FN3O5S,val,5 +C16H14N2O2,val,47 +C16H14N2O3S2,val,13 +C16H14N4O,val,58 +C16H14N6O,val,38 +C16H14O2,val,16 +C16H15BrN6O2,val,10 +C16H15Cl2N3O2,val,16 +C16H15ClN2O2S,val,38 +C16H15F2N3O2,val,66 +C16H15N5O2,val,148 +C16H15N5O4S,val,13 +C16H15N5OS,val,86 +C16H15NO6,val,18 +C16H16BrNO3S,val,5 +C16H16BrNO4,val,5 +C16H16ClN7O,val,18 +C16H16F3N5,val,8 +C16H16F3NO3S2,val,22 +C16H16FIN4O2,val,8 +C16H16FN3O,val,18 +C16H16IN3O,val,8 +C16H16N2S,val,18 +C16H16N4O2S2,val,8 +C16H17ClN2O3,val,55 +C16H17ClN4OS,val,26 +C16H17FIN3O4,val,13 +C16H17N5O3S,val,5 +C16H17N5O7S2,val,47 +C16H17N9O5S3,val,29 +C16H18ClN3O3,val,101 +C16H18ClN5O2S,val,13 +C16H18ClNO6S2,val,18 +C16H18F3N5,val,11 +C16H18F3N5OS,val,18 +C16H18FN3OS,val,23 +C16H18FN5O,val,30 +C16H18N10,val,8 +C16H18N2S,val,13 +C16H18N3S+,val,23 +C16H18N4O2,val,171 +C16H18N4O4S3,val,13 +C16H18N6S,val,29 +C16H18O4,val,26 +C16H19ClN2,val,32 +C16H19ClN4O3S,val,13 +C16H19ClN8,val,5 +C16H19FN4O2,val,82 +C16H19N3OS2,val,75 +C16H19NO2S2,val,51 +C16H20BrN3O4S,val,5 +C16H20ClN3O2S2,val,8 +C16H20ClN5O2,val,8 +C16H20ClN5OS,val,5 +C16H20ClNO3S,val,5 +C16H20F2N6,val,5 +C16H20F3NO2,val,21 +C16H20N6O,val,287 +C16H21ClN6,val,24 +C16H21ClN6S,val,8 +C16H21F2N3O,val,16 +C16H21F3N2O2,val,37 +C16H21F4N3O3S,val,18 +C16H21FN6O2,val,32 +C16H21N3O3S2,val,51 +C16H21N3O4,val,143 +C16H21NO2S,val,5 +C16H22BrN3O,val,5 +C16H22F2N4O3,val,21 +C16H22F3N3O2,val,8 +C16H22FNO,val,8 +C16H22N2O2,val,78 +C16H22N2O4S,val,196 +C16H22N2O6S,val,34 +C16H22N6O4,val,39 +C16H23ClN2O2S,val,18 +C16H23FN2O3S,val,12 +C16H23N5S,val,8 +C16H23NO3S,val,95 +C16H23NO7,val,8 +C16H24ClN3O3S,val,23 +C16H24F2N4O2,val,16 +C16H24N2O3S,val,126 +C16H24N2O4S,val,112 +C16H24N4O,val,46 +C16H24N4O3,val,156 +C16H24N6O2S,val,26 +C16H24O6,val,14 +C16H25N3O3,val,124 +C16H25N3O3S,val,71 +C16H25N5O15P2,val,5 +C16H25NO3S,val,41 +C16H25NO3S2,val,4 +C16H25NO9,val,13 +C16H26N4O2,val,114 +C16H26N8O,val,16 +C16H26N8OS,val,13 +C16H27N3O3S,val,17 +C16H27N3OS,val,33 +C16H27N5O4,val,10 +C16H27N5OS,val,5 +C16H28N4O2,val,31 +C16H28O10,val,10 +C16H29N3O3,val,42 +C16H29N7O8,val,13 +C16H30N2O2,val,8 +C16H30O2,val,5 +C16H8ClF3N4S,val,6 +C16H8ClF6N3O,val,6 +C16H9F2N5O,val,5 +C16H9F5N2OS,val,5 +C17H10ClN3OS,val,16 +C17H10F3N3O3S2,val,5 +C17H11BrN2,val,5 +C17H11ClN2O3S3,val,5 +C17H11F2NO3,val,24 +C17H11N3O2S,val,8 +C17H11NO4,val,6 +C17H11NO5,val,5 +C17H11NO8,val,10 +C17H12Cl2N2OS,val,13 +C17H12FN3,val,16 +C17H12FNO4S,val,8 +C17H13Cl2NO,val,15 +C17H13Cl2NO6,val,8 +C17H13ClFNO4S2,val,8 +C17H13ClN4O3,val,16 +C17H13FN6O,val,18 +C17H13N5O,val,64 +C17H13NO3S2,val,6 +C17H14BF4NO3,val,10 +C17H14BrN3O4S,val,8 +C17H14ClFN2O2,val,10 +C17H14ClN3O,val,55 +C17H14ClN5S,val,13 +C17H14FN3O4,val,5 +C17H14FN5O2,val,13 +C17H14N2O2S,val,72 +C17H14N2O4S,val,46 +C17H14N2OS2,val,8 +C17H14N4O2S2,val,18 +C17H14N4S,val,46 +C17H15BrFN5O,val,20 +C17H15BrN4O2S,val,15 +C17H15F2NO3,val,5 +C17H15F2NO4,val,14 +C17H15N3O,val,8 +C17H15N3O3,val,146 +C17H15N3O4S,val,18 +C17H15NO3S,val,39 +C17H15NO5,val,91 +C17H16ClNO5,val,10 +C17H16ClNO6S,val,23 +C17H16F3NO2,val,39 +C17H16FN3O4,val,18 +C17H16FN5O2,val,34 +C17H16FN5O3S,val,10 +C17H16N2O3S,val,236 +C17H16N2O4,val,135 +C17H16N4O2,val,266 +C17H16N6O,val,19 +C17H16O5,val,95 +C17H16O6,val,37 +C17H16O7,val,13 +C17H17ClN2O,val,126 +C17H17ClN4O,val,80 +C17H17F2NO3S2,val,5 +C17H17FN4O,val,49 +C17H17FN6O4S,val,14 +C17H17N5,val,21 +C17H17NO,val,16 +C17H17NO4,val,98 +C17H17NO5S,val,15 +C17H17NOS2,val,5 +C17H18ClNO2,val,39 +C17H18F2N4O2S,val,43 +C17H18F3N5O,val,34 +C17H18F3NO2,val,5 +C17H18F3NO3,val,25 +C17H18FN7O2,val,5 +C17H18FNO2S,val,49 +C17H18FNO4,val,18 +C17H18FNO4S2,val,21 +C17H18N2O3S,val,154 +C17H18N2O5,val,50 +C17H18N4S,val,35 +C17H18N6O2S,val,33 +C17H18N8S,val,13 +C17H18O9,val,26 +C17H19BrN4O3,val,42 +C17H19Cl2N5O,val,11 +C17H19Cl2N5O2,val,47 +C17H19ClFN3O3S,val,11 +C17H19ClN2O4S,val,13 +C17H19ClN4O,val,89 +C17H19F2N3O,val,53 +C17H19F2N3OS,val,12 +C17H19F3N4O2S,val,5 +C17H19FN2O2S,val,72 +C17H19N3O2S2,val,12 +C17H19N5O3,val,120 +C17H19N5O3S,val,45 +C17H19N7O2,val,42 +C17H19NO4,val,87 +C17H20BrNO4S,val,5 +C17H20Cl2N2O4,val,20 +C17H20ClN3O,val,41 +C17H20ClN3O3S,val,20 +C17H20ClN3O6S,val,10 +C17H20ClN5OS,val,7 +C17H20N2O5S,val,52 +C17H20N2OS,val,111 +C17H20N4O3,val,366 +C17H20N4O4S,val,32 +C17H20N4S2,val,8 +C17H20N6O2S,val,34 +C17H20N6O3,val,23 +C17H20N6S,val,6 +C17H20O5,val,23 +C17H21F3N2O3,val,29 +C17H21F3N4O2,val,21 +C17H21N5S,val,34 +C17H21N7O3S,val,8 +C17H21NO3S,val,93 +C17H22ClN3O3,val,22 +C17H22ClNO4,val,8 +C17H22F3N3O2,val,20 +C17H22FN3O4S,val,21 +C17H22N2OS,val,79 +C17H22N4OS,val,101 +C17H22N4OS2,val,11 +C17H22O5,val,27 +C17H23FN2O6S2,val,14 +C17H23N3O,val,24 +C17H23N3O2,val,294 +C17H23N5O2S,val,53 +C17H23N5O4S,val,15 +C17H23N5OS,val,112 +C17H23N7O5,val,69 +C17H23NO5,val,54 +C17H24ClN3O4,val,26 +C17H24ClNO2,val,16 +C17H24F3N3O3S,val,23 +C17H24FN3O2,val,37 +C17H24FNO3,val,8 +C17H24N2O2,val,59 +C17H24N4O2,val,97 +C17H24NO3+,val,16 +C17H25FN6O,val,16 +C17H25N3O2S,val,82 +C17H25N3O2S3,val,8 +C17H25N3O3S,val,23 +C17H25N5O2S,val,46 +C17H25NO3,val,68 +C17H25NO3S,val,43 +C17H25NO4S,val,10 +C17H26ClN5O3S,val,15 +C17H26ClNO,val,24 +C17H26N2O3S,val,140 +C17H26O11,val,69 +C17H26O6,val,5 +C17H27BrN2O2,val,5 +C17H27F2N5O2,val,17 +C17H27FN4O2,val,8 +C17H27N3OS,val,8 +C17H27N5O2,val,55 +C17H31N3O3,val,20 +C17H34O4,val,5 +C17H35NO3,val,5 +C17H9Cl2FN4O2,val,5 +C18H11Cl2F4N5O,val,13 +C18H11N3S,val,4 +C18H12ClF3N4O4,val,31 +C18H12ClN3OS,val,6 +C18H12N4OS,val,28 +C18H13BrN2O4,val,4 +C18H13ClF6N2O3,val,10 +C18H13N3O4,val,5 +C18H13N7S,val,5 +C18H14ClF2N3O2,val,28 +C18H14ClN5,val,13 +C18H14F3N5O2,val,5 +C18H14N4O2S2,val,18 +C18H14O3,val,10 +C18H14O6,val,16 +C18H15F2N3O,val,36 +C18H15F2N3O2,val,24 +C18H15F4NO,val,5 +C18H15FN4O2,val,31 +C18H15N5S,val,17 +C18H16Cl2F2N4OS,val,20 +C18H16Cl2N4OS,val,21 +C18H16FN3O2,val,117 +C18H16FN3O3,val,18 +C18H16IN3O2,val,31 +C18H16N2O5,val,18 +C18H16O3S,val,5 +C18H17BrFN3O3,val,5 +C18H17Cl2F3N4O2,val,17 +C18H17ClO6,val,8 +C18H17F3N4O4S2,val,13 +C18H17FN2O2,val,103 +C18H17FN4O2S,val,26 +C18H17N3O2S2,val,5 +C18H17N3O7S,val,8 +C18H17N7O2S2,val,13 +C18H17NO2S,val,23 +C18H17NO7,val,15 +C18H18BrN5O2,val,13 +C18H18ClN5O,val,61 +C18H18ClN5O3S,val,5 +C18H18F2N2O2S,val,20 +C18H18F3N5O2,val,37 +C18H18F3N5O3,val,5 +C18H18F4N4O,val,8 +C18H18FN3S,val,8 +C18H18FN5O2S,val,44 +C18H18FNOS,val,8 +C18H18N2O4S2,val,10 +C18H18N2O5,val,51 +C18H18N2O5S2,val,11 +C18H18N4O2,val,504 +C18H18N8,val,41 +C18H18O5,val,64 +C18H19Cl2N5O,val,21 +C18H19ClFN7,val,10 +C18H19ClN2O3S,val,26 +C18H19ClN2O4S,val,24 +C18H19F3N2O3,val,37 +C18H19F3N4O5S,val,16 +C18H19F3N8,val,10 +C18H19F3N8O2,val,6 +C18H19FN2O3,val,89 +C18H19FN4S,val,8 +C18H19N3O2,val,308 +C18H19N5O2S,val,8 +C18H19N5O4,val,8 +C18H19NO4S,val,96 +C18H19NO6,val,55 +C18H19NO6S2,val,12 +C18H20ClFN2O,val,18 +C18H20ClFN4O,val,36 +C18H20F3N3O4,val,40 +C18H20FN3O4,val,73 +C18H20FNO3,val,29 +C18H20N2O6S,val,5 +C18H20N4O4S3,val,8 +C18H20N6O,val,173 +C18H21ClN2O4S2,val,16 +C18H21ClN4,val,8 +C18H21ClN4O3,val,20 +C18H21F2N3O2,val,53 +C18H21F2N3O3S,val,28 +C18H21FN2O3,val,44 +C18H21FN2OS,val,5 +C18H21FN6O2,val,20 +C18H21N3O3S2,val,18 +C18H21N5,val,56 +C18H21N5O2,val,248 +C18H21N5O4,val,45 +C18H21N5O4S4,val,13 +C18H22ClN5O2S,val,5 +C18H22FN7O,val,10 +C18H22N2,val,13 +C18H22N2O2S,val,187 +C18H22N2O5,val,57 +C18H22N2O5S2,val,15 +C18H22N2OS2,val,15 +C18H22N4O,val,240 +C18H22N4O2S,val,28 +C18H22N4O3S,val,16 +C18H22N4O5,val,13 +C18H22N4S,val,47 +C18H22N8O2S2,val,5 +C18H23ClF3N3O2,val,8 +C18H23F2NO3,val,5 +C18H23F3N4O3S,val,8 +C18H23FN4O3,val,20 +C18H23FN4O5,val,15 +C18H23FN8,val,14 +C18H23N3O5,val,52 +C18H23N5OS,val,10 +C18H23N7O,val,58 +C18H23NO4S,val,56 +C18H24ClN3O4S,val,5 +C18H24ClNO2,val,5 +C18H24F3N5O,val,6 +C18H24N4O,val,246 +C18H24N4O2,val,430 +C18H24O5,val,9 +C18H24O8S,val,5 +C18H25BrN2O2,val,8 +C18H25FN2O4,val,20 +C18H25N3O4,val,132 +C18H25N3O5,val,8 +C18H25NO,val,17 +C18H25NO3,val,148 +C18H26N2O3,val,192 +C18H26N4O2S,val,8 +C18H27N3O2S2,val,16 +C18H27N3O4S,val,22 +C18H27N5O2S,val,8 +C18H27N5O3S,val,13 +C18H28FN3O2,val,16 +C18H28N6O3,val,16 +C18H28N6O5S,val,14 +C18H29N3O6,val,10 +C18H30N2O2,val,50 +C18H30N4OS,val,8 +C18H32N2O2,val,18 +C18H32O15,val,20 +C18H34N4O5S,val,17 +C18H36N4O11,val,19 +C19H10F2N6O2,val,5 +C19H10F4N4O3,val,4 +C19H10N2O3,val,13 +C19H11N3OS2,val,13 +C19H12BrN3O3,val,5 +C19H12O2,val,20 +C19H13BClF3N2O4,val,11 +C19H13BrClN3O,val,5 +C19H13BrFN5O,val,5 +C19H13F3N4O2S,val,13 +C19H13N3O7S2,val,13 +C19H14Cl2N2O3S,val,22 +C19H14ClN5O,val,26 +C19H14F2N2O3,val,16 +C19H14F3N3O2S,val,21 +C19H14FN3S,val,8 +C19H14N2O3S,val,5 +C19H14N4O2,val,25 +C19H14N4OS,val,51 +C19H14O5S,val,8 +C19H15BrFN3O2,val,21 +C19H15Cl2NO3,val,21 +C19H15F3N2O2,val,8 +C19H15F3N4O5,val,18 +C19H15FN4O,val,22 +C19H15N3O2S,val,41 +C19H15N5,val,18 +C19H15N5S,val,8 +C19H15NO2S,val,8 +C19H16Cl2N2O4S,val,13 +C19H16F2N8O2,val,31 +C19H16N2O4,val,39 +C19H16N4S,val,8 +C19H16O4,val,26 +C19H17ClFN3O5S,val,18 +C19H17ClN4,val,5 +C19H17F3N2O4,val,44 +C19H17FN4O,val,20 +C19H17FN4OS,val,16 +C19H17FO4,val,5 +C19H17N3O2S,val,51 +C19H17N3O2S2,val,33 +C19H17N5,val,34 +C19H17N5OS,val,5 +C19H18Cl2N4O2S,val,21 +C19H18ClFN6O,val,8 +C19H18ClN3O4,val,41 +C19H18ClN3O4S,val,25 +C19H18F2N2O3,val,21 +C19H18F2N6O,val,22 +C19H18FN3O3S,val,5 +C19H18FN3OS,val,18 +C19H18N2OS,val,106 +C19H18N4O3S,val,65 +C19H18N4O4,val,23 +C19H18N6O3S,val,23 +C19H19BrN2O2S,val,8 +C19H19BrN2O3,val,12 +C19H19BrN6O2,val,10 +C19H19ClN4O,val,5 +C19H19ClN4O3,val,11 +C19H19ClN8O,val,18 +C19H19F2N3O,val,8 +C19H19F2N3O3,val,13 +C19H19F3N2O,val,8 +C19H19F3N2O3S,val,47 +C19H19F3N2O4,val,5 +C19H19F3N4O2,val,16 +C19H19F5N4O,val,8 +C19H19FN2O2,val,166 +C19H19FN2O4,val,27 +C19H19N3O,val,263 +C19H19N5OS,val,38 +C19H19N7O,val,13 +C19H19NO2,val,3 +C19H20Cl2N2O3S,val,8 +C19H20ClN3O3,val,13 +C19H20ClN5O2,val,31 +C19H20ClNO4S,val,8 +C19H20F2N2O3S,val,26 +C19H20FN3O,val,11 +C19H20FNO3,val,55 +C19H20N4O3S2,val,13 +C19H21BrN2O2,val,15 +C19H21BrN2O4S,val,5 +C19H21ClN4O4S,val,32 +C19H21ClN6O3,val,8 +C19H21ClO6,val,18 +C19H21F3N2O3,val,19 +C19H21F3N6,val,16 +C19H21FN6O3S,val,16 +C19H21IN2O,val,13 +C19H21N,val,34 +C19H21N3O4,val,53 +C19H21N3O4S2,val,12 +C19H21NO2,val,10 +C19H21NO2S,val,29 +C19H22F3N3O3,val,8 +C19H22F4N8,val,11 +C19H22N2O4S,val,135 +C19H22O3,val,54 +C19H22O4,val,86 +C19H23BrN2O3S2,val,20 +C19H23ClFN3O,val,8 +C19H23F3N2O3,val,43 +C19H23FN2O3,val,21 +C19H23N3O2,val,373 +C19H23N6O2+,val,5 +C19H24ClN3O3,val,16 +C19H24ClN5O3S,val,8 +C19H24F2N2O3S,val,5 +C19H24FN3O3,val,21 +C19H24N2O,val,42 +C19H25BN4O4,val,26 +C19H25BrN2O,val,8 +C19H25N3O6S,val,13 +C19H25NO3S,val,54 +C19H26F3N5O,val,8 +C19H26FN5,val,8 +C19H26N2O4S,val,30 +C19H26N2O5,val,10 +C19H26N2O5S,val,13 +C19H26N4O4S,val,36 +C19H26N6O3,val,24 +C19H26NO3P,val,8 +C19H26O6,val,9 +C19H26O9,val,10 +C19H27FN4O5S,val,15 +C19H27N5S,val,8 +C19H27NO2S,val,16 +C19H27NO5,val,16 +C19H27NO5S,val,29 +C19H28ClN3O2,val,13 +C19H28ClNO6,val,10 +C19H28N2O2S,val,29 +C19H28N4O2S,val,8 +C19H28O13,val,35 +C19H29N5OS,val,8 +C19H30N4O2,val,43 +C19H31N3O6,val,5 +C19H31NO4,val,8 +C19H33N3O,val,8 +C19H42N+,val,6 +C20H12F2O2,val,6 +C20H12F3N3,val,15 +C20H12F6N4O3,val,23 +C20H13N3O4,val,5 +C20H14I6N2O6,val,25 +C20H14N2O3,val,17 +C20H15ClF3N5,val,64 +C20H15ClN2O4S2,val,5 +C20H15F4N3O2,val,18 +C20H16BrNO4,val,8 +C20H16ClN3O3,val,10 +C20H16F2N4O2S,val,17 +C20H16F3N7O2,val,24 +C20H16N2O6,val,5 +C20H17BrN2O4,val,19 +C20H17ClN4O3,val,33 +C20H17ClO3,val,13 +C20H17F2N3O4,val,5 +C20H17IN2O3,val,15 +C20H17N3,val,8 +C20H17N3OS,val,119 +C20H17N5,val,8 +C20H17N5O,val,60 +C20H17NO2S,val,6 +C20H17NO5,val,21 +C20H18BrNO4,val,15 +C20H18F3N7O2,val,13 +C20H18FN3O3,val,39 +C20H18FN3O3S,val,8 +C20H18FN3O4,val,8 +C20H18N2O2,val,165 +C20H18N4O4S2,val,33 +C20H18N6O3S2,val,10 +C20H18O7,val,10 +C20H19ClN2O4,val,8 +C20H19F3N4O3,val,5 +C20H19FN4,val,8 +C20H19FN6O2,val,37 +C20H19FN8O,val,8 +C20H19N3O3S2,val,32 +C20H19N3O4,val,39 +C20H19N5O2S,val,10 +C20H19NO2,val,152 +C20H20ClFN2O2,val,24 +C20H20ClN3O2,val,18 +C20H20ClN5O3S,val,8 +C20H20F2N2O3,val,26 +C20H20F3N3O,val,8 +C20H20F4N2O2,val,12 +C20H20N2O4S2,val,16 +C20H20N8,val,11 +C20H20O7,val,74 +C20H21BrN2O3S,val,15 +C20H21Cl2NO3,val,25 +C20H21ClN6O,val,20 +C20H21FN2O3,val,50 +C20H21FN2O4,val,57 +C20H21N3O3,val,121 +C20H21N3O4,val,39 +C20H21N3O4S,val,100 +C20H21N3O6S2,val,26 +C20H21N5O4S,val,8 +C20H21N7O3,val,8 +C20H21N7O6S2,val,26 +C20H21N7O7,val,13 +C20H21NO4S,val,8 +C20H22ClN3OS,val,8 +C20H22F2N6O2S,val,17 +C20H22F3N5O2,val,5 +C20H22N2O3,val,326 +C20H22N2O4,val,38 +C20H22N2O5,val,85 +C20H22N4O4,val,13 +C20H22N4OS,val,32 +C20H22O11,val,16 +C20H23BrFN3O2,val,5 +C20H23F2N3O4,val,5 +C20H23F3N4O,val,26 +C20H23FN2O,val,13 +C20H23FN6O2S,val,8 +C20H23N5OS,val,31 +C20H23N7O2,val,8 +C20H23NO6,val,10 +C20H23NO6S2,val,9 +C20H24BrN5O2,val,5 +C20H24F2N6O,val,7 +C20H24F3N3O3,val,24 +C20H24F3N5O3,val,24 +C20H24N2O2S,val,21 +C20H24N2O3,val,198 +C20H24N2O4,val,24 +C20H24N4,val,32 +C20H24O5,val,71 +C20H25ClN2O2S,val,16 +C20H25ClN2O6,val,10 +C20H25ClN2OS,val,5 +C20H25ClN4O2S2,val,56 +C20H25ClN4O3,val,8 +C20H25ClN4O3S2,val,33 +C20H25F3N4O,val,18 +C20H25F3N6O3,val,8 +C20H25FN4O3S,val,8 +C20H25N3O3,val,167 +C20H25N3O4S2,val,13 +C20H26Cl2N2O3S,val,5 +C20H26N2O,val,108 +C20H26N2O3S2,val,8 +C20H26N4O5,val,8 +C20H27N3O2S,val,13 +C20H27N3O4S,val,16 +C20H27N3O5S,val,76 +C20H27N3O6,val,29 +C20H27NO5,val,13 +C20H28ClN3O3,val,41 +C20H28N2O6,val,20 +C20H28O10,val,43 +C20H28O5,val,94 +C20H28O9,val,50 +C20H29FN6,val,8 +C20H29N3O4,val,16 +C20H29N5O2,val,79 +C20H29N5O2S,val,5 +C20H29NO4,val,13 +C20H30N2O4,val,58 +C20H30N4O,val,16 +C20H30N4O9S2,val,5 +C20H31N3O5,val,5 +C20H31N5O,val,16 +C20H32N2O5,val,12 +C20H32N4O,val,22 +C20H33NO,val,8 +C20H34N6O2,val,5 +C20H34O17,val,5 +C20H34O3,val,9 +C20H36N4O8,val,16 +C20H36O2,val,13 +C20H37NO3,val,10 +C20H38O7S,val,8 +C21H13ClF6N2O5S,val,8 +C21H14ClFN6,val,10 +C21H14F8N6O2,val,24 +C21H15ClF3N3O5S,val,8 +C21H15ClF4N4O3,val,146 +C21H15ClN2O,val,7 +C21H15F3N4O2,val,17 +C21H15F3N4O3S,val,19 +C21H15NO4,val,13 +C21H16BrN3O4,val,5 +C21H16BrN5O,val,5 +C21H16FN3OS,val,32 +C21H16N2O4,val,5 +C21H16N6O2S,val,8 +C21H16O7,val,16 +C21H17BrN4,val,7 +C21H17ClN4OS,val,27 +C21H17FN2O,val,13 +C21H17N3O2,val,101 +C21H17N3O2S,val,18 +C21H17N3O5S2,val,13 +C21H18Br2N2O,val,12 +C21H18F3NO4S2,val,10 +C21H18FN5O5S,val,10 +C21H18N2O5S,val,36 +C21H18N4O2S,val,20 +C21H18N4O3S,val,29 +C21H19BrClN5O4S2,val,10 +C21H19BrN4O,val,8 +C21H19Cl2N5O2,val,10 +C21H19F3N4O,val,26 +C21H19F3N4O2,val,37 +C21H19F3N4O3,val,5 +C21H19F4N7,val,5 +C21H19FN2O3S,val,12 +C21H19N3O4S2,val,34 +C21H19N5,val,64 +C21H19NO2S,val,10 +C21H19NO6,val,36 +C21H20ClN3O4S,val,18 +C21H20ClNO2,val,4 +C21H20F7N3O4S,val,9 +C21H20N2O3S2,val,13 +C21H20N4O3S,val,34 +C21H20N6O2,val,53 +C21H20N6O4,val,10 +C21H20O11,val,288 +C21H20O5,val,23 +C21H20O6,val,54 +C21H21ClN6O2S,val,13 +C21H21F3N2O3,val,32 +C21H21FN2O4S,val,51 +C21H21N3O3S,val,78 +C21H21N3O5,val,97 +C21H21N7O,val,5 +C21H21N7O2,val,19 +C21H21NO5S,val,16 +C21H22ClN3O3,val,31 +C21H22F2N6OS,val,8 +C21H22FN3O2,val,26 +C21H22FN3O3S2,val,18 +C21H22FNO3S,val,5 +C21H22N3OS2+,val,8 +C21H22N4OS,val,5 +C21H22O4,val,132 +C21H23BrN6O5S,val,15 +C21H23Cl2N2O6P,val,10 +C21H23ClN2O2S,val,15 +C21H23ClN2O4,val,7 +C21H23FN2O4,val,14 +C21H23FN2O5S,val,26 +C21H23N3O2,val,231 +C21H23N3O6S,val,13 +C21H23N3O6S2,val,20 +C21H23N5O3,val,50 +C21H24F3N3O4,val,25 +C21H24F4N2O,val,8 +C21H24FN3O4,val,8 +C21H24FN7O,val,18 +C21H24FN7O2,val,15 +C21H24N2O3,val,138 +C21H24N6O,val,74 +C21H24N6O4S2,val,8 +C21H25ClN4O4S,val,10 +C21H25F3N4,val,5 +C21H25N3O2S3,val,8 +C21H25N3O7,val,5 +C21H25N5OS,val,11 +C21H26ClN5O3,val,5 +C21H26FN5O3,val,13 +C21H26N2O2,val,173 +C21H26N2O4S,val,132 +C21H26N2O5,val,52 +C21H26N2S,val,13 +C21H26N8O2,val,9 +C21H26O12,val,29 +C21H27F2N5O,val,17 +C21H27FN4O4,val,26 +C21H27FO6,val,48 +C21H27N3O,val,36 +C21H27N7OS,val,8 +C21H27NO3S,val,32 +C21H28F3N3O3,val,8 +C21H28N2O2,val,40 +C21H28N2O4,val,26 +C21H28N4O4S,val,60 +C21H28N4OS,val,16 +C21H28N6,val,8 +C21H28O2,val,42 +C21H28O9,val,36 +C21H29BrN4O8S,val,30 +C21H30N4,val,5 +C21H30N4O5,val,16 +C21H32N2O5,val,21 +C21H32O9,val,28 +C21H33N3O4,val,20 +C21H36N4O8,val,24 +C22H14ClFN6,val,8 +C22H15F5N4O,val,18 +C22H16N2O4,val,8 +C22H17F3N2O4,val,22 +C22H17NO2,val,5 +C22H18Cl2N8,val,43 +C22H18ClFN6O2,val,8 +C22H18F2N4O,val,29 +C22H18F3N3O4S,val,14 +C22H18F3N5O,val,23 +C22H18N4O3S,val,51 +C22H19BrN4O,val,9 +C22H19BrN6O,val,6 +C22H19ClN2O4S,val,29 +C22H19FN2O2S,val,5 +C22H19FN4O3,val,13 +C22H19N5O2,val,59 +C22H20BrNO6,val,5 +C22H20Cl2N4,val,14 +C22H20Cl2N4O4,val,17 +C22H20ClF3N4O3S,val,13 +C22H20F2N2O3S,val,8 +C22H20FN5O2,val,36 +C22H20FN5S,val,8 +C22H20N2OS,val,18 +C22H20N4O5,val,5 +C22H20N6O,val,24 +C22H20O4S2,val,5 +C22H21ClN4O2S,val,19 +C22H21ClN4O3S,val,18 +C22H21F3N2O4S,val,54 +C22H21F3N4O2,val,44 +C22H21F3N4O3,val,67 +C22H21FN2O5,val,17 +C22H21N5O3S,val,24 +C22H21NO6S,val,25 +C22H22ClN3O5,val,16 +C22H22F3N,val,32 +C22H22F3N3O2S,val,13 +C22H22F3N3O3,val,28 +C22H22FN3O2S,val,5 +C22H22N4O3S,val,5 +C22H22N4O4,val,23 +C22H22N4OS,val,15 +C22H22N8OS,val,7 +C22H22O10,val,155 +C22H22O7,val,35 +C22H23BrN6O2,val,8 +C22H23Cl2N7,val,13 +C22H23ClF2N4O2S,val,8 +C22H23ClN4O2,val,17 +C22H23ClN6O2,val,21 +C22H23F3N4O2,val,20 +C22H23FN6O3,val,18 +C22H23FN6O5,val,13 +C22H23N3O5,val,28 +C22H23NO2S,val,8 +C22H23NO3,val,47 +C22H24Cl2N2O3,val,13 +C22H24ClFN4O3,val,65 +C22H24ClN3O5,val,25 +C22H24ClN7O,val,25 +C22H24N2O5S,val,36 +C22H24N4O,val,66 +C22H24N4O4,val,72 +C22H25ClN2O3S,val,24 +C22H25F2NO4,val,31 +C22H26BrN3O2,val,23 +C22H26ClN3O3S,val,10 +C22H26F3N3O2,val,8 +C22H26N2O,val,16 +C22H26N2O2S,val,16 +C22H26N2O7,val,39 +C22H26N8O2,val,5 +C22H26O6,val,35 +C22H27BrN2O4S,val,9 +C22H27ClO13,val,8 +C22H27ClO7,val,26 +C22H27N7O2,val,19 +C22H28N2O3S2,val,21 +C22H28N2O4,val,47 +C22H28O4,val,18 +C22H28O8,val,27 +C22H29FO5,val,66 +C22H29N3O4S,val,32 +C22H29N5O5S,val,17 +C22H29NO2,val,56 +C22H30F3N5O,val,8 +C22H30FO8P,val,45 +C22H30N6O2,val,10 +C22H30N6O2S,val,18 +C22H30N8O2,val,19 +C22H30O2S,val,5 +C22H30O6,val,14 +C22H31N3O5S,val,8 +C22H31N9O3,val,5 +C22H31NO2,val,36 +C22H32N4O4,val,6 +C22H32N6O2,val,16 +C22H33N3O3,val,64 +C22H34N2O3,val,20 +C22H34N4O,val,16 +C22H35N5O3,val,8 +C22H36O3,val,20 +C22H38O8,val,15 +C22H40NO+,val,15 +C23H14ClF3N6O,val,28 +C23H14F2N6O,val,13 +C23H16N4O,val,13 +C23H17ClN2O5,val,14 +C23H17ClN6O2,val,14 +C23H17N3O4,val,16 +C23H17N3O4S,val,15 +C23H19FN4O,val,25 +C23H19NO4,val,4 +C23H20BrN3O3,val,10 +C23H20ClN3O2,val,57 +C23H20ClNO5,val,5 +C23H20N4O2S,val,16 +C23H21ClN6O2,val,13 +C23H21F7N4O3,val,50 +C23H21N3O2,val,30 +C23H21N5O5S,val,10 +C23H22ClN3O6,val,8 +C23H22FN3O3S,val,35 +C23H22FN5O3,val,12 +C23H22N2O5,val,10 +C23H22N4O,val,13 +C23H22N4O4,val,129 +C23H23ClN4O2S,val,28 +C23H23N3O3,val,85 +C23H23N5O,val,29 +C23H23N5O2S,val,49 +C23H23N5O3S2,val,5 +C23H23NO,val,24 +C23H24ClNO6,val,15 +C23H24F2N4O4S,val,16 +C23H24FN3O2S,val,33 +C23H24N2O5S,val,43 +C23H24N2OS,val,20 +C23H24N4O3,val,27 +C23H24N4O6,val,22 +C23H25Cl2N3,val,5 +C23H25ClF3N5O,val,23 +C23H25F3N6O2,val,18 +C23H25FN4O,val,6 +C23H25IN2O2,val,8 +C23H25N,val,17 +C23H25N3O5S2,val,23 +C23H25N5O4S,val,13 +C23H25N5O5,val,25 +C23H25N7O,val,21 +C23H25NO3,val,14 +C23H25NO5,val,8 +C23H26F3N3O3,val,26 +C23H26N2O2S,val,16 +C23H26N4O3S,val,85 +C23H26O11,val,25 +C23H27Cl2N3O2,val,10 +C23H27FN4O3,val,24 +C23H27FN4O4,val,53 +C23H27FN6,val,5 +C23H27N3O,val,8 +C23H27N3O2,val,84 +C23H27N3O2S2,val,8 +C23H27N5O2,val,83 +C23H27N5O4,val,16 +C23H28ClN7O3S,val,10 +C23H28FN3O4,val,8 +C23H28N2O4,val,75 +C23H28O14,val,15 +C23H28O8,val,28 +C23H29N7O2,val,19 +C23H30N4O2S,val,10 +C23H30N4OS,val,13 +C23H30N6OS3,val,12 +C23H30O7,val,35 +C23H31ClN4O3S,val,23 +C23H31N3OS,val,63 +C23H31N5O2S,val,21 +C23H32N2O6,val,8 +C23H32N4O3,val,8 +C23H34N4OS,val,8 +C23H34N6O4,val,8 +C23H34O14,val,33 +C23H36N6O2,val,5 +C23H36O12,val,22 +C23H38N4O6,val,13 +C24H16F6N4O2,val,16 +C24H18N4O3S,val,5 +C24H19ClFN3O3,val,8 +C24H19ClFN5O3,val,8 +C24H19F2N3O3,val,9 +C24H19FN2O3,val,13 +C24H20F2N6O3,val,9 +C24H20FN3O4,val,5 +C24H21ClF3NO4S,val,19 +C24H21ClFN5O,val,5 +C24H21ClN2O3,val,31 +C24H21FN8O,val,14 +C24H22ClN5O4,val,10 +C24H22N2O7,val,13 +C24H23N5,val,8 +C24H23N7O2S,val,9 +C24H23NO5S,val,13 +C24H24F3N5O3,val,16 +C24H24N4O2,val,90 +C24H24N4O3S,val,10 +C24H24N6O2,val,54 +C24H24N6O3,val,10 +C24H25ClN2O3S,val,18 +C24H25FN6O3,val,5 +C24H25N3O2S,val,16 +C24H25N3O3S,val,37 +C24H25N3O4,val,27 +C24H26FN3O4S,val,10 +C24H26N2O2S,val,5 +C24H26N2O3S,val,13 +C24H26N2O6,val,18 +C24H26N4O,val,26 +C24H26N6O2S,val,17 +C24H26O14,val,13 +C24H26O7,val,18 +C24H27ClFN3O2,val,13 +C24H27N3O4S,val,19 +C24H27N9O6,val,18 +C24H28F3N3O4,val,8 +C24H28N2O6,val,16 +C24H28N6O2,val,13 +C24H28N6OS,val,15 +C24H28N8O2,val,17 +C24H28O9,val,25 +C24H29ClO7,val,15 +C24H29N3O8,val,13 +C24H30N2O4,val,92 +C24H30O3,val,15 +C24H31FN2O4S,val,13 +C24H32N4O6,val,13 +C24H32N6O,val,20 +C24H33ClN6O2S,val,8 +C24H34O7,val,26 +C24H35N3O2,val,8 +C24H36ClN5O3,val,23 +C24H36O15,val,21 +C24H40N8O4,val,13 +C24H41N3O5S,val,8 +C24H42O7,val,20 +C25H16ClN7O3S,val,8 +C25H16N2O7S,val,6 +C25H17ClN4O3,val,9 +C25H17F2N5O3S,val,10 +C25H17F3N4O3,val,19 +C25H18Cl3FN2O4,val,15 +C25H18ClN5O2S2,val,5 +C25H20BrN5O3,val,13 +C25H20F2N4O2,val,5 +C25H21N3O4,val,39 +C25H21N7O3,val,15 +C25H21NO5,val,5 +C25H22F2N4O2,val,5 +C25H22FN3O4S,val,21 +C25H22FN5O2,val,8 +C25H22FNO4,val,23 +C25H22N2O5,val,8 +C25H22O10,val,110 +C25H23FN4O5,val,32 +C25H23IN6O,val,11 +C25H23N3O5S,val,5 +C25H23NO4,val,5 +C25H24BrN3O3,val,5 +C25H24FN3,val,8 +C25H24FNO4,val,26 +C25H24N4O3,val,13 +C25H25BrN6O2,val,10 +C25H25ClN6O4S,val,16 +C25H26ClN5O3,val,10 +C25H26N2O2,val,13 +C25H26N2O6S,val,13 +C25H26N2O7,val,16 +C25H26N6O,val,15 +C25H27ClN2O,val,24 +C25H27F3N2O4S,val,8 +C25H27F4N3O3S,val,26 +C25H27N3O2,val,33 +C25H27N5O4,val,21 +C25H27NO3,val,5 +C25H28F3N7O2,val,8 +C25H28FN5O,val,8 +C25H28N6O7S3,val,34 +C25H28O15,val,37 +C25H29N9O3,val,13 +C25H30Cl2N2O4,val,9 +C25H30N4O9S2,val,39 +C25H30N6O2S,val,21 +C25H30O15,val,15 +C25H31N3,val,5 +C25H31N5O,val,18 +C25H31N5S,val,32 +C25H32N2O4,val,60 +C25H32N2O5,val,47 +C25H36O2,val,5 +C25H39NO4,val,10 +C25H41NO3,val,16 +C25H43NO3,val,10 +C26H16ClF9N2O2,val,8 +C26H18ClN3O2,val,5 +C26H21Br2NO3,val,5 +C26H21N3O,val,16 +C26H22FN7O,val,11 +C26H22N4O5,val,13 +C26H22O6,val,6 +C26H23N3O4,val,32 +C26H23N5O,val,22 +C26H23N5O3,val,8 +C26H23NO7,val,16 +C26H24F3N5O3S,val,23 +C26H24FN5O3,val,16 +C26H26F3N7O2,val,8 +C26H26N2O3S,val,19 +C26H26N4O6S3,val,10 +C26H26N6O3,val,3 +C26H27ClN4O,val,5 +C26H27N3O3,val,25 +C26H27N3O4,val,53 +C26H27N7,val,6 +C26H28ClNO,val,50 +C26H28N4O2S,val,13 +C26H28O16,val,13 +C26H29FN4O,val,5 +C26H29N7O2,val,13 +C26H30FN7O,val,10 +C26H30N2O3,val,12 +C26H30N2O8,val,68 +C26H30N4O3,val,36 +C26H31N3O5,val,21 +C26H31N5OS2,val,10 +C26H31N7O,val,5 +C26H32ClFO5,val,13 +C26H32ClN7O5,val,16 +C26H32N2O3,val,12 +C26H32O11,val,76 +C26H32O13,val,82 +C26H32O14,val,128 +C26H32O5,val,13 +C26H33N3O4,val,13 +C26H33N4O7P,val,5 +C26H34N2O7,val,26 +C26H34O7,val,63 +C26H35N7O2S,val,12 +C26H38O10,val,15 +C26H44O9,val,34 +C26H50O9,val,21 +C27H21N3O6,val,20 +C27H21NO5S,val,5 +C27H24FN3O4,val,10 +C27H24N2O4,val,21 +C27H24N2O8,val,5 +C27H25N3O4,val,26 +C27H26FN3OS,val,8 +C27H26N2O5,val,21 +C27H26N4O2,val,70 +C27H26O3,val,5 +C27H26O8,val,36 +C27H27FN2O5,val,10 +C27H27N7O2S,val,10 +C27H28N4O,val,18 +C27H28N4O3,val,23 +C27H28N6O5S,val,13 +C27H28O12,val,10 +C27H29N5O,val,21 +C27H29N7O3,val,10 +C27H30N2O4,val,18 +C27H30N4O3,val,16 +C27H31N3O3,val,18 +C27H31NOS2,val,8 +C27H32N8O2,val,9 +C27H32O10,val,20 +C27H33N5O4S,val,18 +C27H34O5,val,7 +C27H35ClN2O6,val,5 +C27H35N3O6S,val,13 +C27H36N4O5S,val,48 +C27H38N2O3,val,21 +C27H38N8O,val,5 +C27H38O3,val,20 +C27H40O4,val,8 +C27H42O10,val,13 +C27H43NO3,val,21 +C27H45NO2,val,20 +C27H50N+,val,8 +C28H21F4N5O2,val,23 +C28H22Cl3N3O5,val,16 +C28H22Cl3NO4,val,10 +C28H22F3N7O,val,42 +C28H23ClF2N4O4,val,12 +C28H25F3N6O,val,27 +C28H25N3O4,val,20 +C28H29N5O4,val,8 +C28H31N5O2,val,23 +C28H32O16,val,100 +C28H34O5,val,5 +C28H35ClN6O3,val,16 +C28H36ClN5O3S,val,31 +C28H38N2O6,val,8 +C28H39NO5,val,8 +C28H40O9,val,5 +C28H41N3O3,val,27 +C28H47N9O13,val,6 +C28H49NO6S,val,24 +C28H54N8,val,7 +C28H57NO8,val,29 +C29H22N4,val,5 +C29H25F4N3O5S,val,13 +C29H25FN4O4,val,8 +C29H27F2N7O5S,val,40 +C29H28ClN7OS,val,2 +C29H30O14,val,15 +C29H31N7O,val,54 +C29H31N7O2,val,15 +C29H32ClN5O4,val,22 +C29H34NO2+,val,12 +C29H35N5O,val,5 +C29H37N7O5S,val,5 +C29H38N2O4,val,13 +C29H38O17,val,18 +C29H42O11,val,5 +C29H46O11,val,18 +C29H46O4,val,11 +C30H22N2O4,val,5 +C30H28FN7O3,val,9 +C30H28O11,val,21 +C30H29ClN6O3,val,18 +C30H30Cl2N4O4,val,29 +C30H30N10,val,17 +C30H30N2O3,val,8 +C30H32O13,val,69 +C30H33ClN4O2,val,5 +C30H35N7O3S,val,8 +C30H37N3O7S,val,16 +C30H38O11,val,48 +C30H39NO9,val,13 +C30H40O11,val,8 +C30H46O5,val,44 +C30H46O8,val,49 +C30H46O9,val,12 +C30H50O5,val,69 +C31H26O10,val,13 +C31H29N3O5,val,21 +C31H30N2O4,val,18 +C31H31NO6,val,5 +C31H40O7,val,8 +C31H43NO10,val,9 +C31H57N5O10,val,22 +C32H27F4N5O3,val,37 +C32H31BrN2O2,val,32 +C32H31ClN4O5,val,5 +C32H31N2O3+,val,5 +C32H34F3N5O2,val,8 +C32H35NO13,val,5 +C32H37N5O5,val,21 +C32H38N4O6S,val,9 +C32H40BrN5O5,val,10 +C32H40N8O5S,val,7 +C32H40O16,val,13 +C32H42N4O8S,val,11 +C32H44F3N3O2S,val,5 +C32H44N2O8,val,14 +C33H34N4O3,val,4 +C33H35FN2O5,val,51 +C33H35N3O2,val,8 +C33H35N5O7,val,16 +C33H36N6O3S,val,31 +C33H40O10,val,8 +C33H40O14,val,16 +C33H42O12,val,8 +C33H44N2O11,val,8 +C33H48N6O5,val,28 +C33H52N2O9,val,13 +C33H52O5,val,9 +C34H37N5O4,val,15 +C34H38O14,val,21 +C34H41N7O5,val,65 +C34H45NO8,val,17 +C34H46O18,val,49 +C35H28F3N5O2,val,7 +C35H35ClN6O5,val,13 +C35H44I6N6O15,val,13 +C35H54O13,val,24 +C35H58O9,val,10 +C36H42O12,val,17 +C36H42O14,val,10 +C36H44N3O7S2+,val,4 +C36H51NO11,val,4 +C36H56O12,val,40 +C36H56O8,val,21 +C36H61NO15,val,16 +C36H62N4O13,val,32 +C37H36N2O9S3,val,17 +C37H38BrF3N4O,val,10 +C37H40N2O6,val,29 +C37H48O20,val,20 +C37H61N2O4+,val,13 +C38H37ClN8O7S,val,21 +C38H44O16,val,14 +C38H48Cl2N4O4S,val,5 +C38H63NO11,val,21 +C38H70N2O13,val,7 +C38H72N2O12,val,25 +C39H32O14,val,21 +C39H37ClF4N6O6S,val,9 +C39H64O13,val,48 +C3H7O4P,val,12 +C40H30N10O6+2,val,10 +C40H42ClN5O7,val,10 +C40H44N4O5S,val,9 +C40H49Cl2N5O4,val,14 +C40H50N8O6,val,39 +C41H52N8O9,val,15 +C41H64O13,val,27 +C41H65NO10,val,8 +C42H38O20,val,5 +C42H52O11,val,12 +C42H53NO15,val,5 +C42H62O18,val,7 +C42H64O17,val,71 +C42H64O9,val,2 +C42H66O16,val,71 +C42H72O36,val,16 +C43H55N5O7,val,8 +C43H68ClNO11,val,71 +C44H68O19,val,25 +C45H49NO13,val,46 +C45H52ClN9O8S,val,10 +C45H73NO16,val,16 +C46H55N7O7S,val,8 +C46H62N2O10,val,8 +C46H74O16,val,20 +C46H74O17,val,76 +C47H78O14,val,34 +C4H2Cl2N2O,val,13 +C4H3FN2O2,val,12 +C4H4FN3O,val,13 +C4H4N2O2S,val,12 +C4H6N4O,val,5 +C4H6O6,val,39 +C50H65NO13,val,13 +C50H84O22,val,10 +C51H82O20,val,13 +C51H82O21,val,27 +C52H82O22,val,6 +C52H82O23,val,12 +C54H66N10O13,val,14 +C54H87NO22,val,16 +C54H90N6O18,val,4 +C55H76N16O12,val,14 +C57H92O27,val,24 +C58H94O26,val,42 +C59H96O25,val,36 +C59H96O26,val,79 +C59H96O27,val,56 +C5H12N4O3,val,15 +C5H4F3N3O2,val,5 +C5H5N3O3S,val,8 +C5H5N5S,val,18 +C5H9NO3S,val,3 +C60H100O24,val,11 +C60H96O23,val,11 +C62H100O29,val,13 +C63H98O29,val,13 +C65H106O31,val,11 +C65H92N14O18S2,val,3 +C66H100O25,val,9 +C66H102O32,val,8 +C69H112O38,val,5 +C6H10FNO2,val,13 +C6H10O4S,val,13 +C6H11NO2,val,99 +C6H12N3PS,val,13 +C6H12O3,val,15 +C6H15N2O2+,val,5 +C6H17NO7P2,val,10 +C6H2Cl4O2,val,8 +C6H3Br3O,val,8 +C6H3F3O2S,val,5 +C6H4Cl2O4S,val,5 +C6H4F3NO2,val,16 +C6H4N4O2,val,5 +C6H4O4,val,5 +C6H5ClN2O4S,val,5 +C6H6N4,val,5 +C6H7N3O2S,val,16 +C6H7N5O,val,5 +C6H8ClNS,val,10 +C6H9NO3,val,8 +C70H96N10O8,val,19 +C72H101N17O26,val,10 +C72H95ClN14O14,val,3 +C74H120O39,val,7 +C77H120N16O19,val,7 +C7H10N2O2S,val,88 +C7H10N2S2,val,5 +C7H12N2O4,val,27 +C7H13NO2,val,136 +C7H14N2O4S,val,5 +C7H14NO2+,val,17 +C7H19N3,val,5 +C7H3ClN2O2S,val,5 +C7H4N2O3S,val,10 +C7H5F3O3,val,10 +C7H5N5S2,val,5 +C7H6N2O2,val,10 +C7H7BrO2S,val,5 +C7H7ClF2N2O2,val,8 +C7H7NO4S,val,10 +C7H8ClNO3,val,5 +C7H8FN3O3,val,17 +C82H103ClN18O16,val,4 +C8H10F2N2O2,val,45 +C8H10IN3,val,14 +C8H10N2O3,val,37 +C8H10O3,val,36 +C8H11NO3S,val,16 +C8H12N4O4,val,10 +C8H12O4S,val,18 +C8H12O7,val,5 +C8H13NO3,val,246 +C8H13NO4S,val,10 +C8H15N2O3PS,val,13 +C8H15NO,val,25 +C8H15NO2,val,139 +C8H15NO3,val,42 +C8H15NO6,val,64 +C8H21NO6P+,val,18 +C8H4ClNO2S,val,41 +C8H5ClF2O2,val,7 +C8H5ClF2O3,val,5 +C8H5F3O2,val,26 +C8H6F2O2,val,5 +C8H6N2O3S,val,10 +C8H8Cl3N3O4S2,val,15 +C8H8FNO2,val,52 +C8H8N10S2,val,32 +C8H8O2S,val,7 +C8H9Cl2N3O4S,val,8 +C8H9ClO3S,val,16 +C8H9F3N2O3,val,10 +C8H9NO5,val,5 +C9H10BrN3O2,val,5 +C9H10Cl2N2O,val,5 +C9H11ClN2O,val,5 +C9H12INO2S,val,8 +C9H12N4O3,val,28 +C9H12O3,val,8 +C9H12O5S,val,5 +C9H13NOS,val,10 +C9H14N2O,val,8 +C9H14N4O3,val,15 +C9H14O4,val,15 +C9H15N3O3S2,val,14 +C9H15N3O4,val,10 +C9H17NO3,val,23 +C9H6ClNO3,val,5 +C9H7FN2O2,val,18 +C9H8ClNO2,val,26 +C9H8F2O3,val,12 +C9H9F3N2O3,val,8 +C10H10F3NO4,test,16 +C10H10F3NO4S,test,5 +C10H10N2O,test,41 +C10H10N4S4,test,5 +C10H11BrN4O,test,8 +C10H11ClN4O3,test,10 +C10H11IN2S,test,13 +C10H11N5O3S2,test,5 +C10H12BrN5O5,test,10 +C10H12Cl2N2O4S,test,8 +C10H12N4,test,8 +C10H12N4O4S,test,10 +C10H12O3,test,22 +C10H12O3S,test,5 +C10H13BrN2O3S,test,5 +C10H13FN2O5,test,45 +C10H13N3O4S,test,5 +C10H14F2N4O3S2,test,16 +C10H14N2O2,test,179 +C10H14N4O2,test,23 +C10H14N6O4,test,5 +C10H14N6OS,test,10 +C10H14O4,test,5 +C10H15N3O4S,test,21 +C10H15N3S,test,8 +C10H15N5O2S2,test,21 +C10H16N2O2,test,84 +C10H16N2O3S,test,39 +C10H18N2O,test,5 +C10H6ClF2N3O2,test,13 +C10H6N2O3S2,test,4 +C10H7ClO3,test,6 +C10H7F2NO3,test,16 +C10H7FO3,test,10 +C10H8BrClN4O,test,5 +C10H8BrNO,test,5 +C10H8BrNO2,test,16 +C10H8BrNO3,test,5 +C10H8F3NO3,test,34 +C10H9F2N3O2,test,13 +C10H9FN2O2,test,24 +C11H10BrN3OS,test,23 +C11H10BrNO3,test,13 +C11H10ClN5O2S,test,16 +C11H10F3NO3,test,8 +C11H10FN3O2,test,14 +C11H10N2O2,test,502 +C11H10N6S4,test,5 +C11H10O4,test,53 +C11H11BrN2O2,test,5 +C11H11BrN2O2S2,test,13 +C11H11BrN4OS,test,64 +C11H11Cl2N3O2,test,5 +C11H11ClO3,test,8 +C11H11N3O2S,test,29 +C11H12Cl2N2O3S,test,26 +C11H12ClFN2O3S,test,8 +C11H12ClN3O2S,test,13 +C11H12F3N3O2,test,5 +C11H12F3N3O3S,test,26 +C11H12O2,test,5 +C11H12O3,test,30 +C11H12O4S,test,8 +C11H13BrN2O3,test,23 +C11H13BrN2O3S,test,31 +C11H13BrN2O5,test,28 +C11H13F3N4O2,test,36 +C11H13N3O4,test,27 +C11H13N3O5,test,41 +C11H13N5OS3,test,10 +C11H14BrN5,test,8 +C11H14BrN5O,test,26 +C11H14FNO2,test,8 +C11H14N2O,test,26 +C11H14N2S,test,16 +C11H14N6OS2,test,13 +C11H14O2,test,13 +C11H14O4,test,8 +C11H14O5,test,10 +C11H15NO,test,13 +C11H15NO5,test,3 +C11H16O5,test,32 +C11H17N3O4,test,7 +C11H18ClN5O2S,test,13 +C11H18N4O2S,test,20 +C11H18N4O4S,test,5 +C11H19NO6,test,23 +C11H20N4O3S,test,8 +C11H20N4O4S2,test,8 +C11H22N2O2,test,15 +C11H23N3O2,test,8 +C11H6ClF2N3O,test,11 +C11H6F3NO2,test,30 +C11H6N2O,test,5 +C11H6O4,test,5 +C11H7F3N2O2,test,21 +C11H8F4O2,test,8 +C11H8IN3O2,test,24 +C11H8N2O5S,test,13 +C11H8O3S,test,10 +C11H8O5S,test,14 +C11H9BrN4OS,test,10 +C11H9F2N3O2,test,20 +C11H9FN2O2,test,128 +C11H9NO2S2,test,5 +C12H10INO3,test,13 +C12H10N2O2,test,55 +C12H10N2O3S,test,5 +C12H10N4O3S2,test,16 +C12H10N4O4S,test,13 +C12H11BrN4O2,test,39 +C12H11ClF3N5S,test,8 +C12H11ClN6S,test,32 +C12H11F3N2O3,test,18 +C12H11F3N4O2S,test,13 +C12H11N3O3S2,test,5 +C12H11N5O3S,test,13 +C12H12ClN3O3S,test,18 +C12H12ClN3O4S,test,5 +C12H12F3N5O2,test,50 +C12H12FN3OS,test,8 +C12H12IN3O2,test,8 +C12H12N2O,test,25 +C12H12N4O4S,test,13 +C12H12N6S,test,5 +C12H12O5,test,34 +C12H13ClFNO2,test,8 +C12H13ClN4,test,13 +C12H13F3N4S,test,19 +C12H13F3N6O,test,16 +C12H13N3,test,6 +C12H13N3O4,test,20 +C12H13NO3S,test,60 +C12H13NO5,test,10 +C12H13NO5S2,test,8 +C12H14BrFN2O,test,5 +C12H14BrN5S,test,8 +C12H14F3N3O2,test,11 +C12H14F3NO3,test,10 +C12H14N2O,test,10 +C12H14N4O4S,test,88 +C12H15BrN4S,test,5 +C12H15Cl2N7,test,8 +C12H15ClF3N3O2,test,30 +C12H15ClFN5S,test,8 +C12H15ClN4O3S,test,13 +C12H15F2NO4S,test,8 +C12H15F2NO4S2,test,7 +C12H15F3N2O2,test,8 +C12H15F3N4O3,test,8 +C12H15N5O3S,test,18 +C12H16F2N4O2,test,5 +C12H16F3N3,test,16 +C12H16F3NO4,test,8 +C12H16FNO5S,test,8 +C12H16N2O3S2,test,18 +C12H16N2O5S2,test,7 +C12H16O6,test,5 +C12H16O8,test,18 +C12H17F3N4OS,test,23 +C12H17N3O2S,test,23 +C12H17N3O3S,test,78 +C12H17N3O3S2,test,18 +C12H17N3O5,test,10 +C12H17N5,test,15 +C12H17N7O,test,8 +C12H17NO3S2,test,5 +C12H17NO4,test,49 +C12H18BrNO3S,test,3 +C12H18N2O,test,8 +C12H19BrN4O2,test,13 +C12H19F2N3O2S,test,18 +C12H19F2NO3,test,10 +C12H19F2NO3S,test,17 +C12H19N3O5S,test,20 +C12H20N2O2,test,5 +C12H20N2O3,test,52 +C12H20N2O3S,test,40 +C12H21N3O4S2,test,16 +C12H21NO8S,test,15 +C12H22FNO4,test,8 +C12H24O7,test,3 +C12H6Cl2O2,test,5 +C12H7F2NO3,test,15 +C12H8F3NO3S,test,21 +C12H9BrN4,test,13 +C12H9BrN4OS,test,8 +C12H9ClF2N2O2,test,32 +C12H9ClN4O2S,test,39 +C12H9F3N2O2S,test,8 +C12H9NO4,test,46 +C13H10ClNO2S2,test,10 +C13H10O5,test,36 +C13H11Cl2N3S,test,41 +C13H11ClF3N3O2,test,16 +C13H11F3N2O2S,test,13 +C13H11FN6O2,test,5 +C13H11N3O2S,test,14 +C13H11N3O4S2,test,18 +C13H11N5O3,test,10 +C13H11NO4,test,116 +C13H11NO4S2,test,13 +C13H12BrN5O2S,test,5 +C13H12BrNO2S,test,20 +C13H12BrNO3,test,15 +C13H12Cl2N2O2S,test,39 +C13H12Cl2N2O3S,test,12 +C13H12Cl2O4,test,5 +C13H12ClF3N4O2,test,26 +C13H12ClFN4OS,test,19 +C13H12ClN3O3S,test,40 +C13H12N2O3,test,41 +C13H12N8O4S3,test,5 +C13H13BrFN3O,test,10 +C13H13BrN4S,test,5 +C13H13Cl2N3O2,test,21 +C13H13ClN2O2S,test,6 +C13H13ClN2OS2,test,33 +C13H13F4N3O2,test,25 +C13H13N5O5S2,test,18 +C13H13N5S2,test,31 +C13H14BrClN4O2S,test,8 +C13H14BrN3S,test,5 +C13H14BrN5O3,test,5 +C13H14Cl2FN3O2S,test,13 +C13H14ClN3O3S,test,13 +C13H14ClN7,test,5 +C13H14ClNO3S2,test,13 +C13H14F2N4O4S,test,13 +C13H14F3N3O,test,8 +C13H14F3N3O2,test,5 +C13H14F3NO2,test,16 +C13H14FN5O,test,13 +C13H14IN3O2,test,10 +C13H14N2O4S,test,21 +C13H14N4O3,test,23 +C13H14N4O4S,test,25 +C13H15ClN4O2S,test,8 +C13H15F2N5O2S,test,26 +C13H15N3O3S2,test,42 +C13H15N3O4S2,test,23 +C13H15NO3S2,test,16 +C13H16Cl2N6,test,8 +C13H16ClF3N4O,test,26 +C13H16ClN3O3S,test,13 +C13H16ClN5O,test,8 +C13H16ClNO3,test,50 +C13H16ClNO3S,test,21 +C13H16ClNO4S,test,17 +C13H16F2N2O4S,test,11 +C13H16F3N5O3,test,16 +C13H16FN3O4S,test,5 +C13H16FNO3,test,49 +C13H16N2O5,test,10 +C13H16N4OS2,test,31 +C13H16O4,test,4 +C13H16O7,test,47 +C13H17BrN4O2,test,42 +C13H17Cl2N3O,test,50 +C13H17ClN2O2,test,29 +C13H17ClN4O,test,6 +C13H17ClN4OS,test,7 +C13H17F2N3O3,test,8 +C13H17F2NO2S,test,28 +C13H17N3O4S2,test,10 +C13H17N5O2S2,test,8 +C13H17N5O3,test,50 +C13H17N5O3S,test,28 +C13H17N5O8S2,test,26 +C13H17NO4S2,test,5 +C13H18N2,test,10 +C13H18N2O6S,test,47 +C13H18N4,test,8 +C13H18N4O3S2,test,26 +C13H18O8,test,10 +C13H19BrN2O4S,test,5 +C13H20ClN5OS,test,13 +C13H20N2O3S,test,31 +C13H20N6O4,test,34 +C13H20O6S,test,15 +C13H22N2O5,test,18 +C13H22N4O3S2,test,31 +C13H22O5,test,9 +C13H23N3O2S2,test,24 +C13H23N5O,test,31 +C13H24ClN5O,test,16 +C13H24N4O4S,test,20 +C13H25NO,test,14 +C13H27BN2O4,test,13 +C13H7F6NO3S,test,15 +C13H8Cl2N2O3,test,7 +C13H8Cl2N4S2,test,8 +C13H8Cl4N2O,test,20 +C13H8ClN3O2S,test,18 +C13H8O6,test,18 +C13H9BrO3,test,8 +C13H9ClFN3O3,test,27 +C13H9ClFNO3,test,8 +C13H9F4N7,test,16 +C13H9FN4O2S,test,17 +C13H9NOSe,test,5 +C14H10ClNO2S2,test,5 +C14H10ClNO4,test,13 +C14H10FN5OS,test,13 +C14H10N2O5,test,8 +C14H11BrN2O3,test,8 +C14H11Cl2N3OS,test,13 +C14H11ClIN3OS,test,13 +C14H11F2N5O2,test,18 +C14H11F3N6,test,25 +C14H11FN2O2S,test,5 +C14H11FN2O5S,test,8 +C14H11N,test,6 +C14H11N3OS2,test,13 +C14H11N3OS3,test,13 +C14H11N5O2S,test,26 +C14H11NO2S,test,8 +C14H12BrN5O3,test,10 +C14H12BrNOS,test,4 +C14H12ClFN4O,test,21 +C14H12FN3O,test,8 +C14H12FN3O2,test,16 +C14H12FNO3,test,5 +C14H12FNO4S,test,8 +C14H12N2O2,test,38 +C14H12N2O4S,test,33 +C14H12N2OS,test,5 +C14H12N4O2S,test,102 +C14H12N4O5S,test,10 +C14H12N4OS,test,13 +C14H12N4OS2,test,21 +C14H13BrN4O2,test,8 +C14H13ClN4O3S,test,18 +C14H13ClO5S,test,10 +C14H13F3N4O,test,50 +C14H13F3N4O2,test,119 +C14H13FN4O2S,test,48 +C14H13N3O4S2,test,29 +C14H13NO6S,test,10 +C14H14ClN3O2,test,23 +C14H14FN3O,test,27 +C14H14FN3OS,test,10 +C14H14N4O2,test,20 +C14H14N4O4,test,5 +C14H14N4O6,test,10 +C14H15BrN2O3S,test,9 +C14H15ClN2O2,test,38 +C14H15ClN6,test,16 +C14H15F2NO2,test,8 +C14H15F3N2O3,test,64 +C14H15FN4O3S,test,10 +C14H15N5O,test,16 +C14H15N5O3,test,73 +C14H15NO5,test,8 +C14H16ClN3O2S,test,5 +C14H16ClNO,test,14 +C14H16F2N2O4,test,38 +C14H16F3N3OS,test,12 +C14H16F3N5O,test,42 +C14H16FN5O2,test,5 +C14H16FN5OS,test,8 +C14H16IN3O2,test,8 +C14H16N2O2S3,test,8 +C14H16N4O2,test,166 +C14H16N4O4,test,21 +C14H16N4O5S,test,6 +C14H17ClN2O,test,5 +C14H17F3N2O5S,test,10 +C14H17F3N4O4S,test,18 +C14H17N3O3S2,test,74 +C14H17N3O4,test,21 +C14H17N5O3,test,84 +C14H17N5S2,test,8 +C14H17NO2S,test,8 +C14H17NO5S2,test,10 +C14H17NO6,test,18 +C14H17NO7,test,5 +C14H18BrN3,test,13 +C14H18BrNO,test,8 +C14H18BrNO3,test,28 +C14H18ClNOS2,test,5 +C14H18F3NO3S,test,8 +C14H18FNO3S,test,8 +C14H18N2O2S,test,8 +C14H18N2O3S,test,57 +C14H18N2O3S2,test,5 +C14H18N6S,test,21 +C14H19Cl2N3O2,test,13 +C14H19ClFN3O2,test,18 +C14H19ClN2O2,test,47 +C14H19ClN2O3S,test,13 +C14H19N3O5S,test,20 +C14H19N5O2,test,146 +C14H19N5O5,test,10 +C14H19NO5,test,42 +C14H19NO8,test,8 +C14H20BrN3,test,13 +C14H20ClN7,test,8 +C14H20ClNO3S,test,21 +C14H20F3N3O2,test,13 +C14H20F3N3O3,test,18 +C14H20FN3O,test,20 +C14H20N2O2S2,test,13 +C14H20N2O3,test,165 +C14H20N6S,test,43 +C14H20O6,test,5 +C14H21N3O2S,test,58 +C14H21N3O2S2,test,49 +C14H22N2O3,test,115 +C14H22N2S,test,8 +C14H22N4O2S2,test,38 +C14H22N4O9,test,10 +C14H22O4,test,13 +C14H23ClN4O,test,10 +C14H23N3,test,5 +C14H23N3O2S2,test,5 +C14H23N5O4S,test,22 +C14H23NO3,test,58 +C14H24N6O4,test,5 +C14H25N5O3S,test,84 +C14H25NO4,test,61 +C14H26N2O3S,test,50 +C14H26N2O5S,test,31 +C14H26N4O,test,13 +C14H28N2O4S,test,8 +C14H32N2O4,test,7 +C14H9Cl2NO4S,test,8 +C14H9F3N2O2S2,test,5 +C15H10BrNO2S,test,5 +C15H10Cl2N4,test,10 +C15H10F2N4OS,test,10 +C15H11F3N4O,test,39 +C15H12BrN3S,test,8 +C15H12ClF3N4O,test,36 +C15H12ClF3N4OS,test,19 +C15H12ClNO3S,test,22 +C15H12ClNO4,test,17 +C15H12F2N2O2,test,11 +C15H12F2N2O2S,test,34 +C15H12F2N4O2S,test,12 +C15H12F3NO3S,test,5 +C15H12I3NO4,test,90 +C15H12O7,test,47 +C15H13ClN2O4,test,8 +C15H13ClN4O,test,78 +C15H13ClN4O2,test,15 +C15H13ClN6,test,10 +C15H13ClN6O,test,13 +C15H13FN4OS,test,26 +C15H13N3O2,test,21 +C15H13N3O3S,test,61 +C15H13N3O4S,test,29 +C15H13N7S,test,40 +C15H14BrN3O3S2,test,13 +C15H14BrN5,test,16 +C15H14ClFN2O2,test,8 +C15H14ClFN4O4S,test,5 +C15H14ClN3O2,test,92 +C15H14ClN3O2S2,test,5 +C15H14ClNO4S,test,25 +C15H14F2N4O,test,41 +C15H14F4N4,test,16 +C15H14F4N4O,test,4 +C15H14N2O4S4,test,13 +C15H15BrFN5,test,16 +C15H15BrN2O2,test,24 +C15H15ClN2O3,test,33 +C15H15ClN4O3,test,10 +C15H15FN2O4,test,10 +C15H15FN6O2S2,test,13 +C15H15FN6O3,test,10 +C15H15N5O2,test,29 +C15H15N5O3,test,75 +C15H15N5OS,test,139 +C15H15N7S,test,26 +C15H16BrN5O2,test,15 +C15H16Cl2N2O,test,45 +C15H16Cl3N5,test,5 +C15H16F3N3O4S,test,15 +C15H16FN3O2S,test,21 +C15H16N2O3,test,84 +C15H16N6O3S,test,16 +C15H16N6S2,test,5 +C15H16N8,test,8 +C15H16N8O,test,26 +C15H16O5,test,57 +C15H16O6,test,46 +C15H17BrN4S,test,8 +C15H17Cl2N3O2,test,5 +C15H17ClN2O3,test,46 +C15H17F2N3O3S,test,5 +C15H17F3N2O2S,test,5 +C15H17F3N2O3,test,12 +C15H17F3N4O2,test,52 +C15H17FN4O3,test,13 +C15H17FN6O2,test,5 +C15H17IN2O2,test,24 +C15H17N7O,test,57 +C15H17N7O5S3,test,5 +C15H18BrNO,test,8 +C15H18ClF2NO4S,test,5 +C15H18ClFN2O2,test,8 +C15H18ClN3O4,test,10 +C15H18ClNO3S,test,5 +C15H18F2N2O3S,test,8 +C15H18F3NO2,test,40 +C15H18FNO4,test,21 +C15H18N2O4S2,test,10 +C15H18N6O2,test,105 +C15H18O5,test,82 +C15H19ClN2O4,test,25 +C15H19ClN2OS,test,13 +C15H19ClN6O,test,5 +C15H19F3N6O2,test,12 +C15H19FN2O2,test,10 +C15H19N3O2S2,test,68 +C15H19N4O4S+,test,8 +C15H19N5O2S,test,42 +C15H19NO3S,test,5 +C15H20ClFN2O2S,test,8 +C15H20F3N3O3,test,59 +C15H20FN5O2S,test,26 +C15H20FNO4S,test,8 +C15H20N2O6,test,10 +C15H20N4O,test,96 +C15H20N6S,test,6 +C15H20N8O2,test,18 +C15H20O9,test,28 +C15H21ClN2O3S,test,53 +C15H21F3N2O,test,16 +C15H21FN6S,test,16 +C15H21N5O5,test,35 +C15H21NO5,test,15 +C15H22ClNO4S,test,5 +C15H22N2O5S,test,126 +C15H22N2OS2,test,16 +C15H22N4OS,test,48 +C15H22N6O3S3,test,20 +C15H22O9,test,29 +C15H23F3N4O2,test,8 +C15H23N3O2S,test,79 +C15H23N3O2S2,test,18 +C15H23N3S,test,8 +C15H23N5O14P2,test,18 +C15H23N5O2S,test,59 +C15H23N7O2,test,8 +C15H24Cl2NO4P,test,10 +C15H24F2N4O3S,test,8 +C15H24N2O3,test,26 +C15H24O9,test,5 +C15H25N3O4S2,test,21 +C15H25N5O,test,16 +C15H25N5O2S,test,26 +C15H25N7O2,test,5 +C15H26N2O2,test,46 +C15H26N4O2S,test,8 +C15H26N8O,test,17 +C15H26O3,test,17 +C15H27N5O,test,21 +C15H27NO3,test,18 +C15H27NO4,test,13 +C15H27NO4S,test,10 +C15H28N2O3S,test,56 +C15H8BrFN4S,test,5 +C15H8Cl2N2O2,test,6 +C15H8N4OS2,test,5 +C15H9Br2NO3,test,5 +C15H9Cl2NO2,test,23 +C15H9ClF6NO5P,test,13 +C15H9N5OS,test,8 +C16H10ClNO3S,test,5 +C16H11Cl2FO2,test,6 +C16H12ClNO2S,test,20 +C16H12N4O4,test,5 +C16H12N6OS,test,32 +C16H13BrN2O,test,21 +C16H13ClFN3O2,test,31 +C16H13ClN2O4,test,10 +C16H13ClN2OS2,test,8 +C16H13ClN6O,test,18 +C16H13F2N3O2,test,27 +C16H13F4N3O,test,5 +C16H13N3S2,test,5 +C16H13N5O4S,test,13 +C16H14BrN5O4S,test,5 +C16H14BrNO,test,18 +C16H14BrNO3,test,23 +C16H14Cl2FNO3S,test,18 +C16H14Cl2N2O,test,16 +C16H14ClN3O,test,18 +C16H14ClN3O2,test,54 +C16H14ClN3O3S,test,19 +C16H14ClN3OS2,test,5 +C16H14ClNO4,test,5 +C16H14F3NOS,test,8 +C16H14FN3O3S,test,5 +C16H14FN5O3,test,5 +C16H14FNO3S,test,5 +C16H14N2O4S,test,44 +C16H14N4O2S,test,165 +C16H14N4O4,test,31 +C16H15BrN2O3S2,test,21 +C16H15BrN4S,test,8 +C16H15Cl2N3O,test,8 +C16H15Cl2N3O3,test,5 +C16H15ClFN3O,test,8 +C16H15ClN2O3,test,10 +C16H15ClN2O3S3,test,13 +C16H15ClN4,test,5 +C16H15ClN4O4S,test,8 +C16H15F3N4O2,test,26 +C16H15FN4O,test,33 +C16H15N2O6P,test,13 +C16H15N3O3S,test,196 +C16H16BrClN2O3,test,5 +C16H16BrN3O2,test,5 +C16H16BrN3O2S,test,23 +C16H16Cl2N2O2,test,29 +C16H16Cl2N6O,test,5 +C16H16ClF3N4O2,test,21 +C16H16ClFN2O2,test,16 +C16H16ClN5S,test,5 +C16H16ClNO3S,test,72 +C16H16F2N2O4S2,test,15 +C16H16F2N4O,test,18 +C16H16F3N3O,test,74 +C16H16FN3O4,test,5 +C16H16N2O2,test,55 +C16H16N4S2,test,13 +C16H16N6O2,test,92 +C16H16N6OS,test,61 +C16H16O10,test,10 +C16H17BrFN3O3S,test,5 +C16H17Cl2N3,test,8 +C16H17Cl2NO2S2,test,5 +C16H17ClN4,test,21 +C16H17ClN4O3,test,85 +C16H17F4N3O3S,test,13 +C16H17FN2O4,test,78 +C16H17FN4O,test,64 +C16H17FN4O3,test,8 +C16H17N3O,test,23 +C16H17N3O2S,test,161 +C16H17N5O2S,test,34 +C16H17N5S2,test,8 +C16H18Cl2N2,test,10 +C16H18F2N8O,test,21 +C16H18F3N5O2,test,16 +C16H18F3NO2,test,5 +C16H18FN3O3,test,144 +C16H18N2O4,test,127 +C16H18N2O4S2,test,34 +C16H18N2O5,test,70 +C16H18N4OS,test,243 +C16H18N6O,test,179 +C16H18N6OS,test,98 +C16H18N8O2,test,20 +C16H18O7,test,39 +C16H19BrN2O3,test,5 +C16H19BrN4O2S,test,21 +C16H19ClFN5O,test,18 +C16H19ClN2O3,test,40 +C16H19ClN2OS,test,8 +C16H19ClN4S,test,8 +C16H19F2N3O3,test,14 +C16H19F2N3O3S,test,16 +C16H19F2N5O,test,16 +C16H19F3N4OS,test,8 +C16H19F3N6O,test,25 +C16H19FN4O2S,test,18 +C16H19N2+,test,6 +C16H19N7O,test,163 +C16H19NO2,test,10 +C16H20F3N3O,test,18 +C16H20FN3O3,test,46 +C16H20N2O4S2,test,51 +C16H20N4O2,test,627 +C16H20N4OS,test,187 +C16H21ClN4S,test,8 +C16H21N3O2S,test,320 +C16H21N5O2S,test,102 +C16H21N5O2S2,test,10 +C16H21N7O7S3,test,26 +C16H21NO2,test,88 +C16H21NO5S,test,67 +C16H22ClN3O,test,43 +C16H22ClN5O2S,test,21 +C16H22N2O2S,test,35 +C16H22N2O2S2,test,13 +C16H22N2O3S2,test,5 +C16H22N2O4S2,test,8 +C16H22N4,test,18 +C16H22N4S,test,24 +C16H22N6O,test,107 +C16H22N6O3,test,8 +C16H22N6S,test,16 +C16H22O7,test,28 +C16H22O9,test,57 +C16H23BrN2O3,test,13 +C16H23NO,test,5 +C16H23NO3S2,test,13 +C16H24FN5O,test,8 +C16H24N2O2,test,162 +C16H24N2O2S,test,62 +C16H24N4O2S,test,56 +C16H24N6,test,22 +C16H24N6O,test,81 +C16H25N7O2,test,27 +C16H25NO4S,test,32 +C16H26F3N3O2,test,9 +C16H28N2O2,test,32 +C16H28N4O,test,16 +C16H28N4O2S,test,13 +C16H28O4,test,12 +C16H30N2O3S,test,10 +C16H8Cl2N4OS,test,5 +C17H10N2O5,test,8 +C17H10N2OS2,test,2 +C17H11BrClN3O3,test,16 +C17H11ClN2O2S,test,13 +C17H11F2N5,test,6 +C17H11NO7,test,6 +C17H12Cl2F3N7O2S,test,10 +C17H12Cl2N2O6S,test,15 +C17H12ClF3N2O3,test,8 +C17H12ClN3OS2,test,5 +C17H12ClNOS,test,8 +C17H12FN3O2S,test,39 +C17H12FN5O2,test,56 +C17H12N6O,test,18 +C17H13F2NO4S,test,5 +C17H13F3N6O,test,34 +C17H13FN2OS,test,40 +C17H13N3O3,test,71 +C17H14BrN3O,test,20 +C17H14Cl2F2N2O4,test,27 +C17H14ClF3N8,test,11 +C17H14ClFN2O,test,5 +C17H14ClFO3,test,8 +C17H14ClN5O5S,test,15 +C17H14F2N4O3S,test,16 +C17H14F3N3O2S,test,36 +C17H14FN3O2S,test,15 +C17H14FN3OS,test,55 +C17H14FNO5,test,10 +C17H14N4O3,test,53 +C17H14O5,test,37 +C17H15BrN2O2S2,test,13 +C17H15BrN2O4S,test,14 +C17H15Cl2F3N4O,test,18 +C17H15ClN4OS,test,44 +C17H15F2N3O4S,test,8 +C17H15FN2O2S,test,15 +C17H15FN2OS,test,31 +C17H15FN4O2,test,39 +C17H15N3O4,test,154 +C17H16BrN3O,test,8 +C17H16BrN5O2S,test,10 +C17H16BrNO2,test,5 +C17H16BrNO3S,test,5 +C17H16ClN3O4,test,16 +C17H16ClN5,test,5 +C17H16F3N3O4,test,40 +C17H16F3N3O5S,test,10 +C17H16F3N5OS,test,13 +C17H16FN3O,test,33 +C17H16FN3O2S,test,105 +C17H16N4O2S,test,166 +C17H16N4O3S2,test,5 +C17H16N6O3S2,test,5 +C17H16N8OS,test,13 +C17H17ClF3N5O,test,5 +C17H17ClN2O4S,test,13 +C17H17ClN4O2,test,59 +C17H17ClN4O3,test,10 +C17H17ClN4O4S2,test,21 +C17H17ClN4S,test,16 +C17H17F3N2O3S,test,18 +C17H17FN2O2S,test,41 +C17H17N5O,test,291 +C17H17N5O4,test,21 +C17H17N7,test,42 +C17H17NO5,test,23 +C17H18ClN3O2,test,121 +C17H18ClNO4,test,5 +C17H18ClNS,test,8 +C17H18F3N7O2,test,14 +C17H18N2O2S,test,177 +C17H18N2O2S2,test,57 +C17H18O10,test,15 +C17H19ClN4,test,17 +C17H19ClN4O3,test,13 +C17H19F2N5O2,test,21 +C17H19F3N4O4S,test,5 +C17H19FN2O4,test,5 +C17H19FN2O4S2,test,8 +C17H19IN2O3,test,13 +C17H19N2S+,test,6 +C17H19N3O2S,test,248 +C17H19N7O4,test,18 +C17H19NO,test,60 +C17H19NO4S2,test,5 +C17H19NO5,test,29 +C17H19NOS2,test,47 +C17H20BrN5O,test,5 +C17H20ClN7O2,test,10 +C17H20F3N3O2,test,29 +C17H20N2O2S,test,223 +C17H20N2O3S2,test,13 +C17H20N2O4,test,238 +C17H20N4O2S,test,135 +C17H20N4S,test,62 +C17H20N6O,test,124 +C17H20N6OS,test,26 +C17H21BrN4O,test,28 +C17H21ClN2OS,test,15 +C17H21ClN4O2,test,101 +C17H21F2NO4S,test,6 +C17H21F3N2O2,test,18 +C17H21F3N2O4,test,29 +C17H21FN2O2S,test,13 +C17H21FN4O3,test,54 +C17H21N3O2S,test,123 +C17H21N3O5,test,34 +C17H21N3O5S,test,52 +C17H21N5O3,test,180 +C17H21NO5,test,29 +C17H22ClNO2S,test,8 +C17H22FNO,test,8 +C17H22N2O5,test,26 +C17H22N2O6S2,test,10 +C17H22N4O4,test,81 +C17H22O6,test,26 +C17H23BrN4O,test,8 +C17H23Cl2NO2,test,29 +C17H23ClN2O2,test,40 +C17H23ClN2O4,test,22 +C17H23N3O4,test,81 +C17H23N3O5,test,8 +C17H23N5,test,8 +C17H23N7O2,test,40 +C17H23NO4S,test,66 +C17H23NO8,test,25 +C17H24Cl2N2OS,test,8 +C17H24N4O2S,test,111 +C17H24N6,test,24 +C17H25ClN2O2,test,13 +C17H25FN2O3S,test,8 +C17H25FN4O2,test,5 +C17H25N3O5S,test,61 +C17H25N5OS,test,53 +C17H26F2N4O3,test,8 +C17H26N2O3,test,102 +C17H26N4O3S,test,34 +C17H27N3O2S,test,59 +C17H28N2O4,test,33 +C17H28N6O2,test,89 +C17H30N2O5,test,34 +C17H33N3O3,test,11 +C18H11ClN4O,test,15 +C18H11F3N2O,test,7 +C18H12Cl2N4O4S,test,38 +C18H12ClN3O3S2,test,13 +C18H12N2O2S,test,8 +C18H12O4,test,10 +C18H12O7,test,15 +C18H13ClF3N3O2,test,12 +C18H13FN2OS,test,21 +C18H13FN4O2,test,10 +C18H13N5O,test,30 +C18H14BrNO2,test,18 +C18H14Cl2N2O2,test,20 +C18H14Cl2N4O3S,test,16 +C18H14F3N3OS2,test,26 +C18H14FN3OS,test,6 +C18H15BrF2N4O2,test,18 +C18H15BrF3N3O2,test,15 +C18H15BrN2OS,test,20 +C18H15Cl2NO2,test,4 +C18H15ClFN3,test,8 +C18H15ClN2O,test,30 +C18H15ClN2O2,test,100 +C18H15ClN4O3S,test,10 +C18H15ClN4O4S,test,5 +C18H15F2NO4,test,23 +C18H15F4NO4,test,15 +C18H15N3O2,test,61 +C18H15NO4,test,96 +C18H16BrF3N2O2,test,8 +C18H16BrNO3S2,test,15 +C18H16Cl2N4O4,test,14 +C18H16ClFN2O3,test,26 +C18H16ClN5O2,test,10 +C18H16FN3O2S,test,12 +C18H16FNO3S,test,5 +C18H16N2OS,test,193 +C18H16N4O,test,129 +C18H16N6,test,56 +C18H16O5,test,73 +C18H17BrN2O3,test,61 +C18H17BrN4O,test,16 +C18H17Cl2FN4OS,test,31 +C18H17ClF3N3O3,test,5 +C18H17ClF3NO3,test,5 +C18H17ClFNO,test,8 +C18H17ClN2O2,test,144 +C18H17F2N3O,test,19 +C18H17F2N3O2,test,81 +C18H17F2N5,test,10 +C18H17F3N2O3S,test,21 +C18H17F3N4O2,test,27 +C18H17FINO2,test,10 +C18H17FN4OS,test,24 +C18H17FN6O3,test,16 +C18H17N3O5,test,8 +C18H17N5O,test,159 +C18H17N7O2,test,36 +C18H18Cl2N2O,test,16 +C18H18ClN3O,test,97 +C18H18F3N3O3,test,51 +C18H18F3N3OS,test,8 +C18H18FN3O,test,35 +C18H18FN5OS,test,5 +C18H18N2O4S,test,31 +C18H18N4O3,test,288 +C18H18N6O3,test,8 +C18H19BrN2O2,test,16 +C18H19Cl2FN4O2,test,9 +C18H19ClFN3O,test,18 +C18H19ClFN5O,test,8 +C18H19F3N2O,test,16 +C18H19FN2O4S,test,34 +C18H19FN4O4,test,8 +C18H19N3,test,18 +C18H19N3O3S,test,124 +C18H19N3S,test,9 +C18H19N5O3,test,58 +C18H19N5OS2,test,5 +C18H19N5S,test,35 +C18H19N7O,test,88 +C18H19NOS2,test,6 +C18H20ClFN2O3S2,test,23 +C18H20ClN3O,test,40 +C18H20ClN3O2S,test,21 +C18H20ClN3O4,test,10 +C18H20ClN5,test,24 +C18H20ClN9S2,test,5 +C18H20ClNO3,test,13 +C18H20F2N4O4,test,8 +C18H20F2N8O,test,8 +C18H20F3N3O3S,test,16 +C18H20F3N3OS,test,8 +C18H20FN3O,test,42 +C18H20FN5O,test,36 +C18H20FNO2,test,42 +C18H20N2,test,16 +C18H20N2O3S3,test,10 +C18H20N2O4S3,test,11 +C18H20N6O4,test,14 +C18H20O6,test,8 +C18H21F3N4O3,test,8 +C18H21FN4,test,5 +C18H21FN4O,test,85 +C18H21FN4O2S,test,8 +C18H21FN6,test,13 +C18H21FN6OS,test,5 +C18H21N3O2,test,283 +C18H21N3O4S,test,28 +C18H21N3O7,test,10 +C18H21N7O2,test,33 +C18H21N9,test,8 +C18H21NO,test,10 +C18H21NO2S2,test,26 +C18H21NS2,test,5 +C18H22BrN5O3,test,11 +C18H22ClNO3,test,30 +C18H22F2N4O2,test,5 +C18H22F3N3O3S2,test,8 +C18H22N2O3S2,test,13 +C18H22N2O5S,test,41 +C18H22N4,test,8 +C18H22N4O2S2,test,13 +C18H22N6,test,43 +C18H23ClN2O2S,test,8 +C18H23F3N2O3,test,8 +C18H23N3O4,test,140 +C18H23N7,test,24 +C18H23NO3,test,207 +C18H24FNO2,test,12 +C18H24N2O2S,test,96 +C18H24N2OS2,test,18 +C18H24N4O5,test,13 +C18H24N8O3,test,12 +C18H25FN2O2,test,40 +C18H25N5O4,test,53 +C18H25NO5,test,34 +C18H26F3N3O2,test,5 +C18H26FN3O6,test,10 +C18H26N4O,test,39 +C18H26N4OS,test,63 +C18H26N6O,test,154 +C18H26O12,test,10 +C18H27N3O,test,70 +C18H28F3N3O2,test,12 +C18H28N2O2S,test,8 +C18H28N2O4S,test,26 +C18H28N4O2,test,75 +C18H28N4O5S2,test,19 +C18H28O11,test,13 +C18H29N3O,test,8 +C18H29N3OS,test,18 +C18H30N2S,test,16 +C18H32N2O10,test,30 +C18H32N4O2,test,18 +C18H32O7,test,5 +C18H34O12,test,20 +C19H11Cl2N5O,test,5 +C19H11ClF3N3O3,test,5 +C19H12ClN3O2,test,37 +C19H12F3N5O2S,test,13 +C19H12O8,test,13 +C19H13ClN4O2,test,25 +C19H13F2N7,test,10 +C19H13N3O2S,test,10 +C19H13N3S,test,5 +C19H13NO3,test,18 +C19H14BrN5OS2,test,8 +C19H14ClN3O4S,test,21 +C19H14F3N3O3,test,39 +C19H14F3N5O3,test,18 +C19H14FNO2,test,5 +C19H14N2O7S,test,8 +C19H14N2OS,test,38 +C19H14O2,test,5 +C19H14O5,test,18 +C19H15Cl3N2O5S,test,13 +C19H15Cl3O5,test,8 +C19H15ClN2O2,test,5 +C19H15ClN4,test,11 +C19H15ClO3,test,5 +C19H15FN2OS,test,8 +C19H15FN4O2S,test,13 +C19H15NO3,test,71 +C19H16Cl3FN4O,test,23 +C19H16ClN3O5S,test,5 +C19H16ClN5O6S,test,13 +C19H16F2N2O2S,test,15 +C19H16F3N5O3,test,25 +C19H16FN5O,test,16 +C19H16FN5O2,test,10 +C19H16FNO3,test,18 +C19H16N4O3S,test,5 +C19H16N4O5,test,13 +C19H16N4OS,test,37 +C19H16NO4+,test,16 +C19H17Cl3N2S,test,13 +C19H17ClN4O2,test,51 +C19H17F3N4O,test,42 +C19H17FN2O3S3,test,21 +C19H17N3O2,test,62 +C19H17N3O4,test,42 +C19H17N5O7S3,test,23 +C19H17N5S,test,49 +C19H18ClF3N2O5S,test,20 +C19H18ClN3OS,test,21 +C19H18ClN5O3,test,28 +C19H18F2N4O3,test,8 +C19H18FN3OS2,test,5 +C19H19BrN2O3S,test,14 +C19H19BrN4OS,test,5 +C19H19F3N6O,test,16 +C19H19FN2O4S,test,20 +C19H19FN2O5,test,21 +C19H19FN4O3S,test,48 +C19H19FN6O2,test,10 +C19H19N3O3,test,361 +C19H19N3O4,test,55 +C19H19N5OS3,test,10 +C19H20Br2N6O4S,test,23 +C19H20ClN3O,test,25 +C19H20ClN5O2S,test,10 +C19H20F3N3O3S,test,40 +C19H20F3N5O5S2,test,28 +C19H20FN5O2,test,44 +C19H20N2O2S,test,90 +C19H20N2O6S,test,10 +C19H20O3,test,25 +C19H20O6,test,91 +C19H20O7,test,65 +C19H21ClFN3O4S,test,26 +C19H21ClN2O2,test,34 +C19H21ClN2O3,test,9 +C19H21ClN6O,test,5 +C19H21F3N6O,test,37 +C19H21FN2O4,test,25 +C19H21FN4O2,test,24 +C19H21FN4O2S,test,13 +C19H21IN2O2,test,8 +C19H21N5,test,36 +C19H21N7OS,test,5 +C19H21NO3,test,128 +C19H21NO8,test,13 +C19H22ClN3O,test,21 +C19H22ClN3O3S,test,21 +C19H22ClN3O4,test,26 +C19H22N2O2S,test,137 +C19H22N2O4S3,test,18 +C19H22N4,test,52 +C19H22N6,test,28 +C19H22N6O2,test,68 +C19H22N6O4,test,21 +C19H22O9,test,20 +C19H23BrN4O,test,8 +C19H23BrN4O3S,test,10 +C19H23ClN4O4,test,10 +C19H23ClN4O4S,test,24 +C19H23F2N5O2,test,5 +C19H23N3S,test,24 +C19H23N5O2,test,140 +C19H23NO3,test,160 +C19H23NO3S,test,57 +C19H24F4N4O3,test,16 +C19H24FN3O,test,24 +C19H24N2O2S,test,103 +C19H24N2O4S,test,39 +C19H24N4,test,30 +C19H24N4O3,test,99 +C19H25ClFN3O5S,test,16 +C19H25ClN6O,test,8 +C19H25F3N4O3S,test,8 +C19H25N3O2S2,test,8 +C19H25N3O3S,test,86 +C19H25N5OS,test,21 +C19H25NO2,test,34 +C19H25NO3,test,64 +C19H26ClN5O,test,8 +C19H26I3N3O9,test,30 +C19H26N2O2,test,102 +C19H26N4O2S,test,21 +C19H26N4O5S,test,17 +C19H26N6,test,21 +C19H26N6O3S,test,8 +C19H26O5,test,36 +C19H27N3O,test,25 +C19H27N3O3,test,166 +C19H27N3O5,test,40 +C19H27N5O3,test,26 +C19H27N5O5,test,21 +C19H27NO,test,6 +C19H28N2O4,test,53 +C19H28N2O5,test,41 +C19H28N4O2,test,88 +C19H28N4O3S,test,10 +C19H28N4O3S2,test,16 +C19H28N6,test,8 +C19H28O11,test,38 +C19H29ClN2O2,test,8 +C19H29N5,test,8 +C19H29N5O3S,test,16 +C19H30N2O,test,16 +C19H30N4O,test,26 +C19H30N4O3,test,8 +C19H31NO2,test,26 +C19H32N2O2,test,21 +C20H11N3O2,test,9 +C20H11N3O3,test,5 +C20H12F2N6,test,16 +C20H12F5N3O4,test,16 +C20H13F3N4O2S,test,17 +C20H13F3N4OS,test,5 +C20H14ClF2NO5S,test,8 +C20H14F2N4,test,16 +C20H14FN3O2S2,test,16 +C20H14N2O2,test,58 +C20H15NO2,test,21 +C20H15NO4,test,8 +C20H16BrN3O4,test,5 +C20H16Cl2F3N3O3,test,5 +C20H16F4N2O4,test,8 +C20H16FN3OS2,test,5 +C20H16N2O2,test,85 +C20H16N2O3,test,5 +C20H16N4O2S2,test,8 +C20H16N6,test,14 +C20H16N6O2S,test,33 +C20H16O3S,test,5 +C20H17BrN6O2,test,10 +C20H17Cl2N9O2,test,23 +C20H17ClFN3OS,test,8 +C20H17ClN2O2,test,13 +C20H17ClN2O4S,test,20 +C20H17F3N6O,test,8 +C20H17FN2O3S,test,5 +C20H17FN4O2,test,29 +C20H17FN4O3,test,5 +C20H17N9,test,12 +C20H18Cl2N4O3S,test,10 +C20H18ClF2N5O3,test,78 +C20H18ClN3O3,test,86 +C20H18F2N4O3,test,24 +C20H18FNO3,test,33 +C20H18N2O4S,test,21 +C20H18N4O,test,42 +C20H18N6,test,28 +C20H18O10,test,59 +C20H18O6,test,56 +C20H19ClFN3O2,test,8 +C20H19ClN4O,test,16 +C20H19ClN4O2S,test,13 +C20H19F3N2O2,test,78 +C20H19FN2OS,test,17 +C20H19FN4O2S,test,16 +C20H19N3O,test,67 +C20H19NO4S2,test,13 +C20H19NO5,test,69 +C20H20BrN5OS,test,5 +C20H20ClFN4O4S2,test,21 +C20H20ClN5O,test,13 +C20H20ClNO4S,test,20 +C20H20F3N5O3S,test,46 +C20H20FN3O3S,test,16 +C20H20FN3O4S,test,31 +C20H20FNO2S,test,8 +C20H20N2O3,test,124 +C20H20N2O4S,test,37 +C20H20NO4+,test,36 +C20H20O13,test,13 +C20H20O8,test,60 +C20H21BrN6O,test,8 +C20H21ClFN5O3S,test,16 +C20H21ClN2O,test,41 +C20H21ClN2O3,test,29 +C20H21ClN2O4,test,34 +C20H21ClN4O2S2,test,5 +C20H21ClN4O4S,test,18 +C20H21F3N2O3S,test,13 +C20H21F3N2O4S,test,20 +C20H21FN2O5S,test,5 +C20H21FN2OS,test,5 +C20H21N3O,test,223 +C20H21N5O3,test,45 +C20H21N5O6,test,51 +C20H22ClF3N2O3,test,21 +C20H22F3N3O5S,test,12 +C20H22FN3O3,test,63 +C20H22N2O7S,test,72 +C20H22N4O,test,267 +C20H23ClN2O3,test,23 +C20H23FN2O4S,test,15 +C20H23N,test,32 +C20H23N3O4S2,test,16 +C20H23N3O5,test,18 +C20H23N7O3,test,8 +C20H23NO4S,test,16 +C20H24ClNO2,test,31 +C20H24F3N5O2,test,57 +C20H24N4O,test,166 +C20H24N4O4S,test,39 +C20H24N4OS,test,33 +C20H24N6O3S,test,16 +C20H25BrN4O,test,10 +C20H25BrN4O2S2,test,26 +C20H25N3,test,8 +C20H25N3O4,test,5 +C20H25NO5,test,16 +C20H26Cl2N4O2,test,8 +C20H26ClN7,test,5 +C20H26N4O,test,185 +C20H26N4O3S,test,44 +C20H26N6,test,5 +C20H26N6O2,test,64 +C20H26O10,test,19 +C20H27ClN4O4S,test,10 +C20H27N3O,test,16 +C20H28N2O2,test,138 +C20H28N4O5S,test,24 +C20H28O12,test,53 +C20H28O13,test,26 +C20H28O14,test,10 +C20H28O3,test,17 +C20H30O5,test,179 +C20H30O6,test,21 +C20H31N3O,test,21 +C20H31N5O2,test,42 +C20H31NO4,test,51 +C20H32N6O2,test,8 +C20H33NO3,test,16 +C20H34O5,test,73 +C20H35N3O2,test,16 +C20H4Cl4I4O5,test,9 +C21H15ClN4O3,test,18 +C21H15F3N4O2S,test,5 +C21H15N5O6S,test,8 +C21H16F3N3O2,test,8 +C21H16F3N5O2,test,16 +C21H16FN3O2S,test,5 +C21H17BrN2O4,test,5 +C21H17Cl2N3O5S,test,8 +C21H17Cl3N4OS,test,13 +C21H17ClN2O2,test,20 +C21H17ClN4O4S,test,10 +C21H17F3N4,test,8 +C21H18ClN5O2S,test,8 +C21H18ClN5O3,test,8 +C21H18F2N2O2,test,14 +C21H18FN5O,test,18 +C21H18N4O4S,test,13 +C21H19BrN2O3S2,test,6 +C21H19ClF2N4O2,test,19 +C21H19ClN4O2,test,40 +C21H19ClN4O3,test,21 +C21H19FN2O2,test,36 +C21H19FN2O4S,test,21 +C21H19N3O3,test,47 +C21H19N3O5,test,16 +C21H19N5O2S,test,10 +C21H19N7O3,test,5 +C21H19NO3S,test,43 +C21H19NO4,test,36 +C21H20FN3O2S,test,5 +C21H20FN3O3S,test,13 +C21H20N2O4S,test,41 +C21H20O3,test,10 +C21H21F2N3O3S,test,5 +C21H21F3N4O3,test,21 +C21H21F3N6O2,test,42 +C21H21FN2O,test,16 +C21H21FN6,test,36 +C21H21FN6O2,test,23 +C21H21N3O3S2,test,5 +C21H21NO,test,88 +C21H21NO2,test,107 +C21H22BrNO5,test,13 +C21H22ClN3O2S,test,5 +C21H22FN3O4S,test,32 +C21H22FN7O,test,15 +C21H22N2O4,test,89 +C21H22N4O5,test,41 +C21H22O7,test,100 +C21H22O8,test,5 +C21H23ClN2O,test,31 +C21H23FN2O,test,10 +C21H23FN2O3,test,17 +C21H23FN2O3S,test,14 +C21H23N5O2,test,89 +C21H23N5O4,test,28 +C21H24ClN5O3S,test,10 +C21H24F3N5S,test,8 +C21H24N2O3S2,test,15 +C21H24N2O7,test,5 +C21H24N4,test,13 +C21H24N4O2S,test,59 +C21H24N4O4S2,test,13 +C21H24N6OS,test,8 +C21H25BrN2O3,test,5 +C21H25ClFN3O3,test,16 +C21H25ClN4O3S,test,5 +C21H25ClN6O2,test,15 +C21H25FN2O4S,test,24 +C21H25FN6O3,test,10 +C21H25N3O3,test,123 +C21H25N5O8S2,test,29 +C21H25N9O,test,16 +C21H25NO2,test,111 +C21H25NO3S,test,8 +C21H26Cl2O,test,2 +C21H26F2N2O4,test,5 +C21H26FN5O,test,8 +C21H26N2O6,test,24 +C21H26N4O,test,80 +C21H26N4O2,test,162 +C21H26N6O3S,test,23 +C21H26O4,test,47 +C21H26O5,test,67 +C21H27FN4O2,test,35 +C21H27N3O5,test,43 +C21H27N5O2,test,62 +C21H27N5O3,test,93 +C21H28FN3O3,test,8 +C21H28FN5O2,test,17 +C21H28N2O3S2,test,5 +C21H28N2O4S,test,15 +C21H28N2O8S2,test,7 +C21H28N4O3S2,test,11 +C21H28N6O3S,test,11 +C21H28O14,test,16 +C21H29BrN2O3,test,22 +C21H29ClN2O4S,test,5 +C21H29FN2O3,test,21 +C21H29N3O5S,test,33 +C21H29N5O,test,5 +C21H29NO,test,35 +C21H30N2O3S,test,21 +C21H30N2O4S2,test,15 +C21H30N4O2,test,24 +C21H30N4O3,test,35 +C21H30N4O4S,test,26 +C21H31N7O2,test,10 +C21H32FN3O2,test,8 +C21H32N4O2S,test,16 +C21H32N6O,test,38 +C21H32O6,test,40 +C21H34N4S2,test,5 +C21H34O11,test,83 +C21H34O12,test,16 +C21H36N2O3S,test,8 +C21H38N+,test,37 +C21H40N8O6,test,13 +C22H14FN5,test,13 +C22H14FN7,test,8 +C22H14N2O5,test,17 +C22H16ClNO5,test,16 +C22H17Cl2F6N3O3,test,28 +C22H17ClN6O,test,52 +C22H17FN4O3S,test,14 +C22H18Cl2N2O2,test,23 +C22H18F2N4O2,test,10 +C22H18F2N4O2S,test,37 +C22H18F3N5O2,test,16 +C22H18FN3O2,test,20 +C22H18FN3O2S,test,31 +C22H18N2OS,test,32 +C22H18N4,test,7 +C22H18N4O3,test,5 +C22H19F4N3O3,test,29 +C22H19FN4O2,test,49 +C22H19FO4,test,5 +C22H19N3O2S3,test,8 +C22H20Br2N2O2,test,5 +C22H20BrFN4,test,5 +C22H20BrFN4O,test,5 +C22H20ClFN4O3,test,29 +C22H20ClFN4O3S,test,10 +C22H20ClN7O,test,8 +C22H20ClNO5,test,13 +C22H20F2N4O2,test,46 +C22H20F3N5O3S,test,14 +C22H20FN3O3S,test,8 +C22H20N6,test,13 +C22H20O12,test,44 +C22H20O3,test,5 +C22H21BrN2O2,test,4 +C22H21Cl2N3O4,test,15 +C22H21N3O2,test,27 +C22H21N5O,test,26 +C22H21N9O,test,18 +C22H21N9O2,test,17 +C22H21NO,test,16 +C22H21NO7,test,43 +C22H22BrClN4O2,test,15 +C22H22ClN3O3,test,13 +C22H22F3N5O,test,8 +C22H22FN3O2,test,68 +C22H22FNO4S,test,8 +C22H22N2O3S2,test,18 +C22H22O13,test,10 +C22H23BrN2O3,test,5 +C22H23FN2O5S,test,13 +C22H23FN6O,test,10 +C22H23NO4S2,test,26 +C22H24ClN5O,test,13 +C22H24F3N3O3,test,15 +C22H24FN3O3,test,21 +C22H24FN5O,test,8 +C22H24FN5O4,test,26 +C22H24N2O4S,test,76 +C22H24N4O5S,test,31 +C22H24N4OS,test,18 +C22H25BrN2O2,test,21 +C22H25ClN4OS,test,8 +C22H25ClN6O4S,test,16 +C22H25ClO7,test,51 +C22H25F3N4O2,test,11 +C22H25N3,test,8 +C22H25NO6S,test,10 +C22H25NO8,test,8 +C22H25NO9,test,16 +C22H26ClN7O,test,13 +C22H26ClN7O2S,test,57 +C22H26FN3O4,test,13 +C22H26N2O4,test,131 +C22H26N2O5,test,51 +C22H26N4O,test,46 +C22H26N4O2S2,test,6 +C22H26N4O4S,test,88 +C22H26N4O5,test,8 +C22H26O12,test,30 +C22H27FN6O2,test,14 +C22H27N3O2,test,57 +C22H27N3O5,test,28 +C22H27NO3,test,18 +C22H27NO4S,test,8 +C22H27NO8,test,13 +C22H28ClN3O2,test,13 +C22H28F3N7,test,8 +C22H28N2O2,test,41 +C22H29N3O,test,10 +C22H29NO5,test,16 +C22H29NO6,test,23 +C22H30Cl2N10,test,43 +C22H30ClN3O2,test,15 +C22H30ClN5O3S,test,11 +C22H30O3,test,21 +C22H31N3O5,test,41 +C22H31N5O3,test,14 +C22H32N2O3,test,8 +C22H32N4O,test,8 +C22H32N4O14P2,test,18 +C22H32N6,test,11 +C22H33N3O3S,test,23 +C22H33N5O,test,8 +C22H34N2O4,test,32 +C22H34O3,test,8 +C22H35N3O3Si,test,10 +C22H40O11,test,8 +C22H40O7,test,8 +C22H47NO2,test,4 +C23H14ClF3N4,test,10 +C23H14ClFN2O2,test,16 +C23H15ClF2N4O3,test,14 +C23H16F8N4O3,test,23 +C23H17FN4O5,test,5 +C23H17FN6O2,test,5 +C23H17NO4,test,13 +C23H18Cl2F3NO4S,test,13 +C23H18Cl2F4N2O5S,test,14 +C23H18ClF2N3O3S,test,32 +C23H18ClN3O4,test,10 +C23H18N4O3S,test,5 +C23H19F3N2O5S,test,13 +C23H19N7O2,test,5 +C23H20F2N6O,test,33 +C23H20F3N5O2,test,8 +C23H20N4O2,test,13 +C23H21BrN4O3,test,8 +C23H21ClN2O2,test,11 +C23H21ClN2O4,test,23 +C23H21ClN6O3,test,15 +C23H21FO3,test,5 +C23H21NO4S,test,5 +C23H22BrNO4,test,9 +C23H22ClN3O3,test,10 +C23H22F2N4O4,test,12 +C23H22F4N4O,test,5 +C23H22FNO3,test,5 +C23H22N2O2S,test,10 +C23H23ClFNO3,test,8 +C23H23N3O2,test,50 +C23H23N5O4S2,test,12 +C23H24FN5O2,test,29 +C23H24FN9O,test,7 +C23H24N2O4,test,13 +C23H24O11,test,34 +C23H24O8,test,10 +C23H25F2N3O2S,test,8 +C23H25F3N4,test,8 +C23H25N3O4S,test,110 +C23H25NO,test,13 +C23H26ClN5O,test,18 +C23H26F2N2O4,test,23 +C23H26N2O3S,test,8 +C23H26N2O4S,test,51 +C23H26N4O5S,test,18 +C23H26O3,test,4 +C23H27F3N6O,test,8 +C23H27N,test,16 +C23H27N3O2S,test,8 +C23H27N3O3,test,132 +C23H27N3O3S,test,25 +C23H27N3O4S,test,74 +C23H27N3O5S2,test,10 +C23H27N7O2,test,31 +C23H27NO3,test,8 +C23H28Cl2O5,test,14 +C23H28ClN3O2,test,22 +C23H28F2N8O,test,12 +C23H28FN3O4S,test,16 +C23H28N4O4S,test,13 +C23H28N6O2,test,47 +C23H28N6O3S,test,26 +C23H28N8O2,test,11 +C23H29Cl2N3O,test,21 +C23H29ClO4,test,5 +C23H29N3O5,test,15 +C23H30BrN3O3,test,5 +C23H30N2O2S,test,8 +C23H30N6O3,test,5 +C23H30N8O,test,51 +C23H30O11,test,5 +C23H30O6,test,99 +C23H31ClO5,test,8 +C23H31N3O5,test,9 +C23H31N7O2,test,8 +C23H32N2O2,test,15 +C23H32N2O3,test,19 +C23H32N2OS,test,8 +C23H32O15,test,32 +C23H32O8,test,18 +C23H33NO3,test,8 +C23H34O5,test,139 +C23H35NO4S,test,9 +C23H40N2O9,test,23 +C23H42O11,test,18 +C24H16Cl2O7,test,13 +C24H16F3N5,test,5 +C24H16FN3O3,test,4 +C24H16O7,test,5 +C24H17ClF3NO4,test,9 +C24H18F3N3O4,test,21 +C24H18FNO2,test,8 +C24H19F2N3O4S,test,26 +C24H19F4N5O2,test,21 +C24H19N5O2,test,25 +C24H20F3N5O,test,7 +C24H20N2O,test,12 +C24H20N4O4S,test,21 +C24H20N6OS,test,13 +C24H21ClN4O3,test,14 +C24H21FN2O4,test,5 +C24H21N3O3,test,28 +C24H21N5O5S,test,26 +C24H21NO2,test,10 +C24H22F3N5O5,test,26 +C24H22N2O3,test,44 +C24H22N4O3,test,74 +C24H23NO4S,test,13 +C24H24ClN5O2,test,16 +C24H24FN5O3,test,20 +C24H24N4OS,test,9 +C24H24N8,test,5 +C24H25ClN4O3,test,15 +C24H25F2N3O3,test,18 +C24H25N3O,test,20 +C24H25N3O2,test,41 +C24H25N5O2,test,65 +C24H25NO6,test,55 +C24H26FN3O4,test,26 +C24H26FNO4,test,36 +C24H27ClN4O2,test,8 +C24H27FN4O3,test,25 +C24H27N5O4,test,37 +C24H27N7O,test,12 +C24H27NO5S,test,8 +C24H27O10P,test,7 +C24H28ClNO5,test,15 +C24H28FN3O4,test,8 +C24H28N2O3S,test,31 +C24H28N4O3,test,58 +C24H28N6O,test,20 +C24H28O13,test,35 +C24H28O7,test,78 +C24H29Cl2NO3,test,7 +C24H29N3O2,test,42 +C24H29N7O2,test,75 +C24H30ClN3O4,test,19 +C24H30ClN5,test,5 +C24H30ClN7O3S,test,8 +C24H30N8O,test,16 +C24H30N8O3,test,5 +C24H31FO5,test,22 +C24H31N3O,test,36 +C24H31N3O4,test,8 +C24H32ClFO5,test,22 +C24H32O12,test,31 +C24H32O5,test,73 +C24H34N4O2,test,8 +C24H34N6O,test,5 +C24H35ClN2O2,test,10 +C24H35NO4,test,28 +C24H35NO5,test,16 +C24H38N4O2S,test,12 +C24H38N6,test,8 +C24H38O4,test,60 +C24H39NO6,test,12 +C24H39NO8,test,10 +C24H40O12,test,9 +C25H14F7N5,test,16 +C25H17F3O4S,test,5 +C25H17FN2O3,test,9 +C25H19N3O4,test,16 +C25H20ClNO5,test,14 +C25H20N4O2,test,35 +C25H21ClN2O2,test,13 +C25H21FN4O4,test,6 +C25H22F3NO3S,test,13 +C25H22F4N6O2,test,5 +C25H22FN3O4,test,5 +C25H22N2O3,test,8 +C25H22N2O4,test,18 +C25H22N4O2S,test,16 +C25H23F3N2O5S,test,32 +C25H23F3N4O4S,test,26 +C25H24FN3O3,test,8 +C25H25ClN6O3,test,10 +C25H25F3N6O4S,test,11 +C25H25FN4O2,test,8 +C25H25N3O5,test,43 +C25H25N5O2,test,8 +C25H26Cl2N2O3,test,5 +C25H26F6N2O2,test,30 +C25H26N4OS,test,23 +C25H27F3N2O4,test,21 +C25H27NO2,test,20 +C25H28Cl2N4O3,test,8 +C25H28ClN3O,test,16 +C25H28ClN3O2,test,8 +C25H28N4O5S,test,12 +C25H28N8O2,test,21 +C25H28O6,test,59 +C25H28O8,test,10 +C25H29F2N9O3,test,8 +C25H29FN4O5,test,44 +C25H29N3O4,test,34 +C25H29N3O5,test,10 +C25H29NO4,test,16 +C25H30Cl2N2O,test,13 +C25H30ClNO6,test,13 +C25H30O6,test,16 +C25H32N2O2,test,5 +C25H32N2O3,test,13 +C25H32O9,test,22 +C25H33FN4O,test,8 +C25H35NO5S,test,13 +C25H36O5,test,15 +C26H20ClFN2O2,test,12 +C26H20FN5O2S2,test,13 +C26H23F2N3O3,test,18 +C26H24N4O,test,18 +C26H24N4O2S,test,8 +C26H24N4O2S2,test,13 +C26H25NO2PS+,test,8 +C26H25NO5,test,13 +C26H26ClN3,test,8 +C26H26F3NO3,test,5 +C26H26N2O2,test,23 +C26H26N6O4,test,5 +C26H26O12,test,40 +C26H27NO4,test,10 +C26H28Cl2N4O4,test,38 +C26H28F3N7O2,test,5 +C26H28N2O2,test,16 +C26H28N2O3S,test,21 +C26H28N2O7,test,14 +C26H28N6O2,test,18 +C26H28O13,test,88 +C26H28O14,test,186 +C26H30FN3O3,test,21 +C26H30N6O6S2,test,5 +C26H30O11,test,10 +C26H31Cl2N5O3,test,13 +C26H31FN4OS,test,5 +C26H32N4O3,test,69 +C26H32N4O4S,test,14 +C26H32N8O3,test,13 +C26H34N2O4,test,41 +C26H34O12,test,108 +C26H34O4,test,7 +C26H36N2O5,test,16 +C26H36O12,test,20 +C26H36O14,test,19 +C26H37N3O5,test,8 +C26H38N3+,test,5 +C26H38N6O,test,13 +C26H38O12,test,34 +C26H40O5,test,40 +C26H40O9,test,10 +C26H41BrNO4+,test,16 +C26H42O10,test,10 +C26H42O9,test,10 +C26H43NO6,test,34 +C27H23FN4O4,test,5 +C27H23FNO4+,test,5 +C27H24F5N5O3,test,22 +C27H24FN3O3,test,26 +C27H24N2O5,test,45 +C27H24N2O9,test,10 +C27H25N3O2S,test,8 +C27H26N4O4,test,5 +C27H27F2NO6,test,13 +C27H28N2O2,test,16 +C27H28N4O2,test,33 +C27H28N4O5S,test,8 +C27H28O9,test,5 +C27H30F6N2O2,test,24 +C27H30N2O2,test,13 +C27H30N4O2,test,5 +C27H30O14,test,228 +C27H31N7OS,test,26 +C27H33N5O2S,test,16 +C27H33N5O3,test,20 +C27H34ClNO2S,test,13 +C27H34F3N7O3,test,13 +C27H34N2O2,test,10 +C27H34N8O4,test,8 +C27H34O11,test,86 +C27H34O14,test,38 +C27H35N3O2,test,8 +C27H36O13,test,13 +C27H37N3O7S,test,72 +C27H39NO7,test,21 +C27H40N6O,test,15 +C27H40O3,test,5 +C27H41NO2,test,7 +C27H43NO8,test,11 +C27H45N7O3,test,8 +C27H46O2,test,5 +C27H46O9,test,10 +C28H22N2O6,test,10 +C28H24O12,test,10 +C28H25ClN4O2S,test,12 +C28H25NO6,test,34 +C28H26N8O,test,5 +C28H27N3O3,test,17 +C28H27N5O2S,test,5 +C28H28ClN3O5,test,16 +C28H28F2N6O3,test,22 +C28H29N3O5,test,16 +C28H29N5OS,test,5 +C28H29N7O,test,15 +C28H30N2O3,test,4 +C28H30O10,test,5 +C28H31F3N4O6S,test,14 +C28H31N3O3,test,8 +C28H31NO2,test,15 +C28H31NO6,test,22 +C28H32N2O5,test,16 +C28H33ClN4O3,test,8 +C28H33N5O4S,test,5 +C28H33N7O2,test,44 +C28H33NO7,test,18 +C28H35N7O,test,5 +C28H35N7O2,test,18 +C28H36N2O4S,test,25 +C28H36O15,test,5 +C28H38N2O4,test,8 +C28H38N2O5,test,10 +C28H38N4O4,test,26 +C28H38O11,test,8 +C28H40N2O5,test,8 +C28H45NO6,test,15 +C28H47NO4S,test,8 +C29H27NO8,test,13 +C29H28F3N5O2,test,16 +C29H28F4N4O4,test,39 +C29H28F5N3O5S,test,13 +C29H28N2O5,test,16 +C29H29N3O4,test,18 +C29H30O13,test,23 +C29H31F3N6O2,test,10 +C29H32O13,test,20 +C29H34N10O3,test,10 +C29H35N7O4,test,23 +C29H35NO8,test,5 +C29H36N4O3,test,13 +C29H36O6,test,27 +C29H38O12,test,13 +C29H39N5O8,test,20 +C29H39NO12,test,22 +C29H39NO8,test,29 +C29H40N4O3,test,5 +C29H40O10,test,8 +C29H40O8,test,8 +C29H42O6,test,31 +C30H20O10,test,35 +C30H30F2N6O3,test,67 +C30H31ClFN5O4,test,8 +C30H31FN2O,test,8 +C30H32O14,test,10 +C30H32O9,test,10 +C30H33N5O2,test,9 +C30H35NO3,test,8 +C30H36N6O4S,test,25 +C30H37Cl2N2O2+,test,5 +C30H39ClN6O4S2,test,20 +C30H40N2O6,test,9 +C30H42O12,test,35 +C30H44O7,test,78 +C30H48O6,test,80 +C30H52O3,test,16 +C30H52O6,test,27 +C30H62O10,test,5 +C31H31N3O5,test,24 +C31H31N5O2S2,test,8 +C31H32N4O3,test,5 +C31H32O12,test,4 +C31H35ClN8O2,test,30 +C31H38N2O5S,test,8 +C31H39Cl2N5,test,16 +C31H44N2O5S,test,56 +C31H44N4O6,test,32 +C31H53N9O10,test,18 +C32H26O10,test,28 +C32H35F3N8OS,test,4 +C32H36N2O13,test,16 +C32H36N4O2,test,21 +C32H37NO12,test,10 +C32H43N5O,test,5 +C32H46O16,test,36 +C32H47FN6O4S,test,16 +C32H47N5O6S,test,16 +C32H48O8,test,54 +C32H50O4,test,11 +C32H54O13,test,21 +C32H55N4O+,test,16 +C33H29N7O,test,5 +C33H31N3O6,test,13 +C33H34N6O6,test,32 +C33H36O8,test,13 +C33H37N5O5,test,45 +C33H38O17,test,13 +C33H40O20,test,87 +C33H41ClN6O2,test,18 +C33H43FN10O6,test,14 +C33H44N4O10,test,60 +C33H44O8,test,13 +C33H46N2O3,test,20 +C33H54O8,test,9 +C33H57N3O9,test,22 +C34H28O22,test,42 +C34H36N4O6,test,16 +C34H38N2O4,test,13 +C34H38O8,test,5 +C34H39N3O9,test,8 +C34H40N2O18,test,14 +C34H41NO16,test,42 +C34H43N3O3,test,8 +C34H44N4O4,test,48 +C34H46ClN3O10,test,41 +C34H52O7,test,16 +C34H54O23,test,26 +C35H36ClNO3S,test,29 +C35H39F3N8O3,test,11 +C35H44O18,test,13 +C35H44O19,test,34 +C35H46O20,test,70 +C35H52O15,test,9 +C35H52O5S2,test,10 +C35H54O11,test,8 +C36H32N6O3,test,15 +C36H38F2O2,test,8 +C36H39NO17,test,16 +C36H40FN9O3,test,10 +C36H48O19,test,31 +C36H52O12,test,9 +C36H53N7O6,test,45 +C36H60O12,test,16 +C36H60O8,test,6 +C36H61N5O7S,test,47 +C37H42N2O6,test,50 +C37H44N8O4,test,8 +C37H44O4P+,test,8 +C37H50O10,test,8 +C37H60O10,test,26 +C37H70N2O12,test,16 +C38H44O8,test,25 +C38H47Br2N9O5,test,6 +C38H52O6,test,21 +C38H58O15,test,15 +C38H59FO6,test,6 +C38H62N4O16,test,13 +C38H64O17,test,15 +C39H39Cl2N5O4,test,12 +C39H48O21,test,13 +C39H53N7O9,test,18 +C39H62O14,test,31 +C39H65NO12,test,20 +C3H7NO2S,test,10 +C41H46O17,test,16 +C41H48O19,test,16 +C41H60O16,test,5 +C41H68O13,test,26 +C41H72O9,test,13 +C42H40O19,test,16 +C42H42O19,test,13 +C42H52N10O11,test,22 +C42H62O17,test,32 +C42H66O14,test,131 +C42H72O14,test,152 +C43H32O20,test,34 +C43H48N2O6S2,test,10 +C43H67N13O10,test,8 +C43H70O15,test,29 +C44H66O25,test,8 +C44H69NO12,test,48 +C45H84O6,test,5 +C46H76O18,test,16 +C47H64N4O12,test,23 +C47H76O18,test,49 +C48H54Cl2N10O2S2,test,8 +C48H60O22,test,12 +C48H72O14,test,31 +C48H78O17,test,59 +C48H80O17,test,21 +C48H80O18,test,16 +C49H75NO13,test,11 +C49H78O18,test,10 +C4H4O4,test,7 +C50H80O28,test,19 +C51H82O23,test,19 +C52H72N8O8,test,2 +C52H74Cl2O18,test,13 +C52H98N16O13,test,7 +C53H86O22,test,142 +C53H86O23,test,13 +C53H90O24,test,13 +C54H78O27,test,15 +C54H82O26,test,11 +C54H86O17,test,13 +C54H86O26,test,13 +C54H88O24,test,21 +C55H82O25,test,13 +C55H99N13O9,test,2 +C56H71N9O23S,test,19 +C57H90O27,test,12 +C58H96O27,test,7 +C5H11NO2,test,4 +C5H4F2N2O2,test,15 +C5H5BBrNO2,test,17 +C5H5ClN2O2,test,10 +C5H6N2O2,test,67 +C5H7N3O,test,10 +C5H8O5,test,23 +C5H9N3O4,test,5 +C60H90N6O14,test,22 +C60H98O28,test,7 +C64H104O30,test,12 +C67H106O28,test,14 +C6H10N2O3,test,42 +C6H10O3,test,7 +C6H10O6,test,23 +C6H11N3,test,13 +C6H13NO4S,test,23 +C6H14N2O,test,5 +C6H14N2O2,test,57 +C6H14N4O2,test,20 +C6H3NO2S,test,18 +C6H5Br2NO2,test,5 +C6H5ClO2,test,8 +C6H5N3O,test,8 +C6H6N2O,test,10 +C6H6N2O3S,test,15 +C6H7NO3,test,33 +C6H9NOS2,test,5 +C70H112O31,test,5 +C7H10N2O2,test,344 +C7H10N2O3,test,89 +C7H10N4O2S,test,33 +C7H13N3O4,test,10 +C7H13NO,test,5 +C7H13NO4S,test,52 +C7H17N2O2+,test,10 +C7H5BrO3,test,5 +C7H6FNO3,test,8 +C7H6N2O4,test,5 +C7H8N2O2S,test,21 +C8H10ClNO5S2,test,8 +C8H11BrN2O2S2,test,8 +C8H11N5O3,test,23 +C8H11NO4,test,4 +C8H11NO4S2,test,30 +C8H12N2O2,test,364 +C8H13N3S,test,13 +C8H14ClN5,test,8 +C8H16N2O2S,test,8 +C8H17N3O2,test,5 +C8H20N+,test,8 +C8H4Cl2N2O2,test,5 +C8H6Br2O3,test,5 +C8H6F2O3,test,19 +C8H6F3NO2S,test,5 +C8H6N2O2S,test,84 +C8H7ClO2S,test,4 +C8H7F2NO2,test,13 +C8H7F2NO3,test,26 +C8H7NO4S,test,5 +C8H8Cl2N4,test,23 +C8H8N2O3S,test,36 +C8H8N2O4S2,test,8 +C8H9N3O3S,test,5 +C8H9NO,test,5 +C9H10BrN5OS,test,13 +C9H10ClN5O2,test,10 +C9H10ClNO3,test,21 +C9H10N2O2,test,76 +C9H11BrN2O5,test,5 +C9H11F2N3O4,test,45 +C9H11F2NO3,test,18 +C9H12F2N4O,test,14 +C9H13ClN6,test,5 +C9H13IN2OS,test,30 +C9H13N3O5,test,71 +C9H16N2O3,test,79 +C9H19BN2O3,test,10 +C9H23NO7P2,test,34 +C9H5Br2NO2,test,5 +C9H5BrClN3O2,test,10 +C9H6BrNO2,test,5 +C9H6ClN3O2,test,37 +C9H6ClNO2,test,23 +C9H6N2O3,test,75 +C9H6O4,test,61 +C9H7Br4N3,test,19 +C9H7ClN2O2S,test,5 +C9H7ClO3,test,13 +C9H7F3O3S,test,3 +C9H7N3O2,test,268 +C9H8F3NO2,test,41 +C9H8FNO3,test,51 +C9H8IN3S,test,5 +C9H8N2O4S,test,22 +C9H9I2NO3,test,29 +C9H9N3O2S2,test,36 diff --git a/split_A_full_msnlib/formula_split.csv.gz b/split_A_full_msnlib/formula_split.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..884112073e4f3d0a0bde687fe5f0fd83147b0023 --- /dev/null +++ b/split_A_full_msnlib/formula_split.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d52d77139c06d8662972fa638981894cf9f88fb3a5da1e1b73017b939d19fd4a +size 86748 diff --git a/split_A_full_msnlib/msnlib_rt.csv.gz b/split_A_full_msnlib/msnlib_rt.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..f3f40f47f547603f342a6f4a3ff6a572dd19d7af --- /dev/null +++ b/split_A_full_msnlib/msnlib_rt.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:994053612db874f7ac7985f278e04cc3463f3b93cd649a195bd167c4c6c7d3d8 +size 1483069 diff --git a/split_A_full_msnlib/row_formula_fold.csv b/split_A_full_msnlib/row_formula_fold.csv new file mode 100644 index 0000000000000000000000000000000000000000..28aaaf73c1c866c0f8c3ebfc78d450b434715e81 --- /dev/null +++ b/split_A_full_msnlib/row_formula_fold.csv @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ac6113867fdda683304533f097fc7287c13271a2deac8e792d1316dcf00264ff +size 13351630 diff --git a/split_A_full_msnlib/row_formula_fold.csv.gz b/split_A_full_msnlib/row_formula_fold.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..daeea9537546b19d1e386918db1cf5a4a928f05a --- /dev/null +++ b/split_A_full_msnlib/row_formula_fold.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:86150a89fb601a117d43c995065c3abc95ab0710cb80ffe47dfa5413aa57e686 +size 1248826 diff --git a/split_A_full_msnlib/test_molecules_voting.csv b/split_A_full_msnlib/test_molecules_voting.csv new file mode 100644 index 0000000000000000000000000000000000000000..dedafb6cb38cf41fdea7b55d9046334464aedc13 --- /dev/null +++ b/split_A_full_msnlib/test_molecules_voting.csv @@ -0,0 +1,5003 @@ +group_id,smiles,n_spectra +0,Brc1ccc2ncnc(N3CC(Cn4ccnc4)C3)c2c1,8 +1,Brc1cnc(N2CCC(c3ccsc3)CC2)nc1,5 +2,Brc1cnn(CC2CN(c3nc(C4CC4)ns3)C2)c1,8 +3,C#CC(C)(C)N1CNC(=S)NC1,13 +4,C#CC(F)(F)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(-c4c(C)cc(C)cc4C)cc3)C[C@@]21C,8 +5,C#CCOCCOCCOCC(=O)OC(C)(C)C,9 +6,C#CCOc1c(OCC)cc(CNc2ccc(F)cc2)cc1I,10 +7,C#C[C@@]1(O)[C@@H](CO)O[C@@H](n2ccc(N)nc2=O)[C@@H]1O,15 +8,C#Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1N,10 +9,C(#CCN1CCN(c2ccccc2)CC1)COC1CCNCC1,5 +10,C/C(=C\CCC(C)(C)O)CCO[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,8 +11,C/C(=C\CNc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2ncn1)CO,17 +12,C/C(=C\CO)CC/C=C(\C)C(=O)O[C@H]1[C@H](OC2OC=C(C(=O)O)C3CCC(C)(O)C23)O[C@H](CO)[C@@H](O)[C@@H]1O,21 +13,C/C(=C\Cc1c(O)c(C=O)c(C)c(Cl)c1O)C(O)CC1(C)C(C)CCC(=O)C1C,8 +14,C/C(=N\NC(=O)CCCC(=O)N/N=C(\C)c1cnccc1)c1cnccc1,10 +15,C/C(=N\NC(=O)CCn1nnc2ccccc21)c1cccs1,10 +16,C/C(=N\NC(=O)c1cc(C)[nH]n1)c1ccc(Br)s1,13 +17,C/C(=N\NC1=NC(=O)C(CC(=O)O)S1)c1ccc(Cl)cc1,13 +18,C/C(=N\NC1=NC(=O)CS1)c1ccc(Br)cc1,10 +19,C/C(CC(=O)Nc1cccc(Cl)c1C)=N\NC(=O)COc1ccc2ccccc2c1,10 +20,C/C1=C/C2C(C/C=C(/CO)C(O)C3C(O)C(C)CC3(O)C1=O)C2(C)C,19 +21,C/C1=C\CCC(C)CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3OC1=O)[C@@H](O)[C@H](O)[C@H]2O,26 +22,C/C1=C\CC[C@H](C)CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(COC1=O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O,26 +23,C/C=C(/C)C(=O)OC(C)(C)C(O)COc1c2oc(=O)ccc2cc2c1occ2,23 +24,C/C=C(/C)C(=O)OC(COc1c2ccc(=O)oc2cc2c1cco2)C(C)(C)O,13 +25,C/C=C(/C)C(=O)OC(COc1c2oc(=O)ccc2cc2c1occ2)C(C)(C)O,18 +26,C/C=C(/C)C(=O)OC1C(OC(C)=O)c2c3oc(=O)ccc3ccc2OC1(C)C,5 +27,C/C=C(/C)C(=O)OC1c2c3oc(=O)ccc3ccc2OC(C)(C)C1O,15 +28,C/C=C(/C)C(=O)OC1c2c3oc(=O)ccc3ccc2OC(C)(C)C1OC(C)=O,5 +29,C/C=C(/C)C(=O)OC1c2c3oc(=O)ccc3ccc2OC1C(C)(C)OC(=O)CC(C)C,13 +30,C/C=C(/C)C(=O)O[C@@H]1c2c3oc(=O)ccc3ccc2OC(C)(C)[C@@H]1OC(C)=O,10 +31,C/C=C(/C)C(=O)O[C@H]1[C@@H](OC(=O)CC(C)C)c2c(ccc3ccc(=O)oc23)OC1(C)C,10 +32,C/C=C(/C)C(=O)O[C@H]1[C@@H](OC(C)=O)c2c(ccc3ccc(=O)oc23)OC1(C)C,10 +33,C/C=C(/C)c1c(Cl)c(O)c(C)c2c1Oc1c(Cl)c(O)c(Cl)c(C)c1C(=O)O2,8 +34,C/C=C(\C)C(=O)OC1C(C)C2(O)C(C=C(CO)CC3(O)C(=O)C(C)=CC32)C2C(C)(C)C12OC(=O)C(C)C,8 +35,C/C=C(\C)C(=O)OC1CC2C(C)(C)OC(=O)CC(OC(C)=O)C2(C)C2CC(OC(=O)C(C)C)C3(C)C(c4cocc4)CC4OC43C12C,8 +36,C/C=C(\C)C(=O)OC1CC2C(CC=C3CC(OC4CC(OC)C(OC5CC(OC)C(OC6CC(OC)C(OC7CC(OC)C(O)C(C)O7)C(C)O6)C(C)O5)C(C)O4)CCC32C)C2(O)CCC(C(C)=O)C12C,13 +37,C/C=C(\C)C(=O)OCC1OC(OC2OC(COC(=O)/C(C)=C/C)C(OC3OC(CO)C(OC(=O)/C(C)=C/C)C(OC(=O)/C(C)=C/C)C3O)C(O)C2O)C(O)C(O)C1OC1OC(CO)C(OC(=O)/C(C)=C/C)C(OC(=O)/C(C)=C/C)C1O,15 +38,C/C=C(\C)C(=O)OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@H](COC(=O)/C(C)=C/C)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,11 +39,C/C=C(\C)C(=O)OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@H]3O[C@H](COC(=O)/C(C)=C/C)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](OC(=O)/C(C)=C/C)[C@H]3O)O[C@H](COC(=O)/C(C)=C/C)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,8 +40,C/C=C(\C)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](OC(=O)/C(C)=C/C)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,15 +41,C/C=C/C(=O)OC1/C=C/C(O)C(OC(C)=O)CCC(=O)OC1C,10 +42,C/C=C/C1=CC2=CC(=O)C(C)(O)C(OC(=O)c3c(O)cc(O)cc3C)C2CO1,5 +43,C/C=C/C=C/C(=O)N1CC[C@]23c4ccccc4N[C@H]4N(C)c5cccc6c5[C@]42CCN([C@H]6C2OC2(C)C)[C@H]13,13 +44,C/C=C/C=C/C=C/C(=O)OC1C=C(C=O)C(O)(C(=O)O)C2(C)CCCC(C)(C)C12,5 +45,C/C=C/C=C/C=C/C(=O)O[C@@H]1[C@@H](OC)C2=C(C(=O)N(C(CCC(=O)O)C(=O)O)C2)[C@@]2(C)CCCC(C)(C)[C@H]12,13 +46,C/C=C/c1c(OC)c(=O)c(C(=O)c2c(C(=O)OC)cc(OC)cc2OC)co1,14 +47,C/C=C/c1cc(O)c(C(=O)C(=O)CC)c(=O)o1,21 +48,C/C=C/c1ccc(OC)c(OC)c1,13 +49,C/C=C1/CN2CC[C@]34C(=Nc5c3cc(OC)cc5)C2C[C@@H]1C4(CO)C(=O)OC,8 +50,C/C=C1/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@@H]23,6 +51,C/C=C1/[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)O[C@@H]3C[C@@H](C(C)CO)[C@H](COC(=O)C[C@H]21)[C@H]3C,13 +52,C1CCCN(c2nc3nonc3nc2N2CCCCCC2)CC1,10 +53,C1CN(c2nc(N3CCOCC3)nc(N3CCOCC3)n2)CCN1,5 +54,C=C(C(=O)O)C(CCCCCCOC(=O)C(=O)O)C(=O)O,5 +55,C=C(C(=O)OC)[C@]12O[C@@](C)(CC[C@@]3(O)/C(=C\C)C(=O)O[C@]3(C)C[C@@H]1OC(=O)C(CO)CN1CCCC1C(=O)O)CC2=O,22 +56,C=C(C)C(=O)O[C@H]1CC2=C[C@@H](C/C(C)=C/[C@H]3OC(=O)C(=C)[C@H]13)OC2=O,4 +57,C=C(C)C(=O)O[C@H]1CC2=C[C@H](C/C(C)=C\[C@H]3OC(=O)C(=C)[C@H]13)OC2=O,3 +58,C=C(C)C(O)C(O)c1c2oc(=O)ccc2ccc1OC,33 +59,C=C(C)C(O)CCC(C)(O)C1CCC2(C)C1C(OC1OC(COC(C)=O)C(O)C1O)CC1C(C)(CCC(=O)O)C(C(=C)C)CCC12C,26 +60,C=C(C)C1CCC2(C(=O)O)CCC3(C(=O)O)C(CCC4C5(C)CCC(O)C(C)(C(=O)O)C5CCC43C)C12,4 +61,C=C(C)C1CCC2(C)CC1c1c(O)c3c(c(CC=C(C)C)c1O2)OC12C(=CC4CC1C(C)(C)OC2(CC=C(C)C(=O)O)C4=O)C3=O,8 +62,C=C(C)[C@@H]1[C@H]2OC(=O)[C@@H]1[C@]1(O)C[C@H]3O[C@]34C(=O)O[C@H]2[C@]14C,13 +63,C=C(C)[C@]12C[C@@H](C)[C@@]34OC(CCCCCCCCCCC)(O[C@@H]1C3C1O[C@]1(CO)[C@@H](O)[C@]1(O)C(=O)C(C)=CC41)O2,13 +64,C=C(CC)C(=O)c1c(Cl)c(Cl)c(OCC(=O)O)cc1,5 +65,C=C(CCC=C(C)C)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C,6 +66,C=C(CC[C@@H](C)[C@H]1CCC2(C)C3=C(C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](OC(=O)CC(=O)O)C(C)(C)C1CC3)[C@@H](C)C(=O)O,16 +67,C=C(CO[C@@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C1Cc2c(ccc(C(C)=O)c2)O1,13 +68,C=C1C(=O)OC(CCCCCCCC)C1C(=O)O,4 +69,C=C1C(=O)OC2CC(COC(=O)C(C)C)=C(C(C)CCCOC(C)=O)[C@@H](OC(C)=O)C12,18 +70,C=C1C(=O)O[C@@H]2/C=C(\CO)CC/C=C(/C=O)C[C@@H](O)[C@@H]12,10 +71,C=C1C(=O)O[C@@H]2/C=C(\CO)CC/C=C(/C=O)C[C@H](O)[C@@H]12,18 +72,C=C1C(=O)O[C@H](CCCCCCCC)[C@H]1C(=O)O,4 +73,C=C1C(=O)[C@@]23[C@H](O)C[C@@H]4C(C)(C)CC[C@H](O)[C@@]4(CO)[C@@H]2CC[C@@H]1[C@H]3O,30 +74,C=C1C2(C)CC3C4(C)OC(C5OC56C4=CC(=O)OC6(C)C)C3(C)C13C(=O)OC(C)C3(O)C2=O,5 +75,C=C1C2=CC(O)C(C)C1(C)CC/C(C)=C/CCC1(C)OC1C2=O,8 +76,C=C1C2CCC3CC2(CC(O)C2(O)C1CC(OC1OC(CO)C(O)C(O)C1O)C2(C)C)CC3(C)O,10 +77,C=C1CCC2C(C)(C(=O)O)CC(O)CC2(C)C1CC/C(C)=C/C(=O)O,6 +78,C=C1CCC2C(OC(=O)C2(O)COC(C)=O)C2C(=C)C(O)CC12,8 +79,C=C1CC[C@@H]2[C@@](C)(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)CC[C@@]2(C)[C@@H]1CC/C(C)=C/CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,21 +80,C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@@H]1O,8 +81,C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@H]1O,23 +82,C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1CC(O)C1=CCOC1=O,10 +83,C=C1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@H](O)[C@@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)[C@](C)(C=O)C5CC[C@]43C)C2C1,5 +84,C=C1CO[C@@]2(O[C@H]3CC4C5CC=C6C[C@@H](O)C[C@@H](O[C@@H]7OC[C@H](O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]7OC(C)=O)[C@]6(C)C5CC[C@]4(C)[C@@H]3[C@@H]2C)[C@@H](O)[C@H]1OC1OC(C)C(O)C(O)C1O,13 +85,C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]2CC[C@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3,19 +86,C=C1[C@@H](O)[C@]2(O)OC[C@]34[C@H]2[C@@]2(C)[C@H](O)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C=C(C)[C@@H]2C[C@H]3OC(=O)[C@H](O)[C@@]14O,19 +87,C=C1[C@@]23C(=O)O[C@H](C)[C@]24O[C@@]2(C(=C)[C@]5(C=CC(=O)OC5(C)C)CC[C@]32C)[C@H](O)[C@@]1(C)OC4=O,5 +88,C=C1[C@H](O)C[C@H]2[C@@H](/C=C(/C)C(=O)[C@@]3(O)C[C@H](C)[C@H](O)[C@@H]3[C@H]1O)C2(C)C,34 +89,C=C=CC(=O)c1ccccc1C#Cc1ccc(OC)cc1,5 +90,C=CC(=O)N1CCC[C@@H](n2nc(C(=O)Nc3c(C)c(C)c(CC(=O)N(C)C)cc3)c3c(N)ncnc32)C1,13 +91,C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1,67 +92,C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C,44 +93,C=CC(=O)Nc1cc2c(cc1)[nH]c(=O)n2C1CCN(Cc2ccc(-c3c(-c4ccccc4)cc4c(=O)[nH]ccc4n3)cc2)CC1,15 +94,C=CC(C)(C)C12CC3C(=O)N4C(CC5(C(C)(C)C=C)c6ccccc6NC45)C(=O)N3C1Nc1ccccc12,8 +95,C=CC(C)(C)c1c(C[C@@H]2NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC2=O)c2ccccc2[nH]1,18 +96,C=CC(C)(O)CC/C=C(\C)C(=O)OC1CC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(COC7OCC(O)C(O)C7O)C(O)C(OC7OCC(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6OC6OCC(O)C(O)C6O)C(C)(C)C5CCC43C)C2CC1(C)C,14 +97,C=CC(C)(O)CC/C=C(\C)C(=O)OCC1OC(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)C(O)CC5(C(=O)O)CCC34C)C2(C)C)C(O)C(OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(O)C4O)C3O)C2O)C1O,5 +98,C=CC/C=C\C/C=C\CCCCCCCc1c(C(=O)O)c(O)ccc1,8 +99,C=CC1(C)CC2CCC3C(C)(C(=O)O)CCCC3(C)C2=CC1=O,5 +100,C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OC)C1CC1CC(=O)CC(CCc2ccc(O)cc2)O1,13 +101,C=CCN(/C=C1/C(=O)O[C@H](COC)[C@@]2(C)C1=C(O)C(=O)C1=C2[C@H](OC(C)=O)C[C@]2(C)C(=O)CC[C@@H]12)CC=C,5 +102,C=CCN1C(=O)c2c(cc(C(=O)O)cc2)C1=O,8 +103,C=CCN1CCCC1CNC(=O)c1c(OC)c(OC)cc(S(N)(=O)=O)c1,23 +104,C=CCN1CCc2c(CC1)sc(N)n2,8 +105,C=CCNc1n[nH]c(-c2cc(S(=O)(=O)N3CCCC3)ccc2)n1,16 +106,C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,48 +107,C=CCc1cc(OC)c(OC(C)Cc2cc(OC)c(OC)cc2)cc1,5 +108,C=CCc1cc(OC)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,5 +109,C=CCn1c(CS(C)(=O)=O)nnc1N1CCC(C(C)(C)C)C1,8 +110,C=C[C@H]1CN2CC[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC,5 +111,C=C[C@H]1CN2CC[C@]3(C(=O)Nc4ccccc43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC,8 +112,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)OCC[C@H]21,26 +113,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)c2c(-c3cc(O)ccc3)cc(O)cc2O)OC=C2C(=O)OCC[C@H]21,23 +114,C=C[C@]1(C)C[C@@H](OC(=O)CSCCN(CC)CC)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O,8 +115,C=Cc1c(C)c2cc3nc(c(CC(=O)O)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4C(=O)O)[C@@H](CCC(=O)O)[C@@H]3C,16 +116,CC#CCn1c(Br)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C,5 +117,CC#CCn1c(Br)nc2c1c(=O)n(Cc1nc3ccccc3c(C)n1)c(=O)n2C,5 +118,CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1nc3ccccc3c(C)n1)c(=O)n2C,21 +119,CC(/C=C/C=C(\C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1OC(=O)/C=C/c1cc(O)c(O)cc1,12 +120,CC(=Cc1ccccc1)CN1CCN(C)C(c2nc(C3CC3)no2)C1,8 +121,CC(=O)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1,8 +122,CC(=O)C1=C(O)C(=O)N(CCN(C)C)C1c1ccc(Cl)cc1,13 +123,CC(=O)C1=C(O)[C@@H]2[C@H]3c4c[nH]c5cccc(c45)C[C@H]3C(C)(C)N2C1=O,10 +124,CC(=O)CC(c1ccccc1)c1c(O)c2ncccc2oc1=O,16 +125,CC(=O)CCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,13 +126,CC(=O)CSc1nc(SCC(C)=O)c2c(C)c(C)sc2n1,8 +127,CC(=O)CSc1nc2c(c(-c3ccccc3)c1C#N)CCC2,8 +128,CC(=O)Cc1cc(=O)c2c(C)cc(O)c(C3OC(CO)C(O)C(O)C3O)c2o1,10 +129,CC(=O)Cc1cc(=O)c2c(C)cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2o1,10 +130,CC(=O)Cn1c(C)c(C)n2c3c(=O)n(C)c(=O)n(C)c3nc12,5 +131,CC(=O)Cn1nc(Br)nc1Sc1ccccc1N,8 +132,CC(=O)N(C)C1CCN(C(=O)Nc2nc(-c3c(C)ccs3)ns2)CC1,10 +133,CC(=O)N(C)C1CCN(C(=O)Nc2nc3c(CCCC3)s2)CC1,6 +134,CC(=O)N(C)CC(=O)N1CCCc2c3ncn(C)c3ccc21,5 +135,CC(=O)N(C)CC(=O)NCCc1cn(Cc2ccc(Cl)cc2)cn1,8 +136,CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,30 +137,CC(=O)N(CCn1nc(C)cc1C)c1nc2ccccc2s1,5 +138,CC(=O)N(Cc1c(Br)ccc(F)c1)c1cn(C)nc1,5 +139,CC(=O)N(Cc1cc(F)ccc1Br)c1cnn(C)c1,5 +140,CC(=O)N1CC(C)(C)c2ccc(NC(=O)c3cccnc3NCc3ccncc3)cc21,20 +141,CC(=O)N1CC(c2nc(CN3C(=O)c4ccccc4C3=O)no2)C1,8 +142,CC(=O)N1CCC(C(=O)c2ccc(F)cc2F)CC1,8 +143,CC(=O)N1CCC(CC(=O)N2CCCCC2CCN2CCCC2)CC1,8 +144,CC(=O)N1CCC2(CC1)CC(=O)c1c(cc(OCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)cc1)O2,14 +145,CC(=O)N1CCC2(CC1)CC2N(Cc1cscc1)C(C)=O,8 +146,CC(=O)N1CCCN(C(=O)NC(CC(C)C)c2cccs2)CC1,11 +147,CC(=O)N1CCCc2c1cc(S(=O)(=O)N(Cc1ccc(C#N)cc1)CC(C)C)cc2,10 +148,CC(=O)N1CCN(C(=O)CCNc2c3c(C)csc3ncn2)CC1,13 +149,CC(=O)N1CCN(C(=O)NCc2cnc3CCCCn23)CC12CCCCC2,18 +150,CC(=O)N1CCN(C(=O)c2nc(C)c(C#N)cc2)CC1,5 +151,CC(=O)N1CCN(CCOCc2nn(-c3cc(F)c(F)cc3)cc2)CC1,5 +152,CC(=O)N1CCN(c2c(F)cc3c(=O)c(C(=O)Nc4cnccc4)cn(C4CC4)c3c2)CC1,9 +153,CC(=O)N1CCN(c2ccc(OC[C@@H]3CO[C@@](Cn4ccnc4)(c4c(Cl)cc(Cl)cc4)O3)cc2)CC1,13 +154,CC(=O)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4ccnc4)(c4c(Cl)cc(Cl)cc4)O3)cc2)CC1,25 +155,CC(=O)N1CCN(c2ccccc2CNC(=O)c2c(C)onc2-c2ccccc2Cl)CC1,15 +156,CC(=O)N1CCN(c2nn3c(C)nnc3c3ccccc23)CC1,8 +157,CC(=O)N1CCN(c2oc(-c3ccccc3C)nc2S(=O)(=O)c2ccc(C)cc2)CC1,5 +158,CC(=O)N1CCc2cc(N3CC(C(=O)N4CCC5(CC4)OCCO5)CC3=O)ccc21,5 +159,CC(=O)N1CCc2ccc(NC(=O)Cc3ccc(Cl)cc3)cc21,15 +160,CC(=O)N1CCc2ccc(NC(=O)NCc3cccs3)cc2C1,20 +161,CC(=O)N1CN(C2CCS(=O)(=O)C2)Cc2c1sc1c2CCCC1,5 +162,CC(=O)N1C[C@@H](O)C[C@@H]1C(=O)N(C)Cc1ccc(OCC(F)(F)F)cc1,9 +163,CC(=O)N1N=C(c2ccc(N)cc2)c2cc3c(cc2C[C@H]1C)OCO3,8 +164,CC(=O)NC1C(OC2OC(CC(O)C3OC(n4ccc(=O)[nH]c4=O)C(O)C3O)C(O)C(O)C2NC(=O)/C=C/CCCCCCCCCC(C)C)OC(CO)C(O)C1O,13 +165,CC(=O)NC1CCN(C(=O)c2cc3c(cc2)nc[nH]3)C1,13 +166,CC(=O)NCC1CN(C(=O)c2cc3c(cc2)N(C)C(=O)CC3)CCO1,16 +167,CC(=O)NCCCCN,5 +168,CC(=O)NCCCCNCCCNC(C)=O,8 +169,CC(=O)NCCc1c[nH]c2ccccc12,5 +170,CC(=O)NCCc1nc2ccccc2n1CCC1CCCCC1,8 +171,CC(=O)N[C@@H](CC(=O)O)c1cc2c(cc1)OCO2,10 +172,CC(=O)N[C@H]1[C@@H](OC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O,16 +173,CC(=O)Nc1c(-c2ccccn2)nsc1C(=O)N1CCC(C)CC1,8 +174,CC(=O)Nc1c(C(=O)O)c(F)ccc1,5 +175,CC(=O)Nc1c(C(=O)O)ccc(F)c1,8 +176,CC(=O)Nc1c(C)cc(NC(=O)NC2COc3c(cc(F)cc3)C2)cc1C,21 +177,CC(=O)Nc1c(C)ccc(S(=O)(=O)NC(CC(C)C)C(=O)O)c1,13 +178,CC(=O)Nc1c(C2CCCN(C(=O)C3CCCc4ccccc43)C2)[nH]nc1,13 +179,CC(=O)Nc1c(Cl)ccc(NC(=O)Cc2nn(-c3ccccc3)nc2)c1,10 +180,CC(=O)Nc1c(F)ccc(C(=O)O)c1,5 +181,CC(=O)Nc1cc(C(=O)O)c(F)cc1,10 +182,CC(=O)Nc1cc(C(=O)O)cc(C(F)(F)F)c1,13 +183,CC(=O)Nc1cc(C2CC2)nn1C1CCS(=O)(=O)C1,18 +184,CC(=O)Nc1ccc(/C=N/NC(=O)CNC(=O)c2ccccc2)cc1,16 +185,CC(=O)Nc1ccc(NC(=O)C2CC(C)=CCC2C(=O)O)cc1,21 +186,CC(=O)Nc1ccc(NC(=O)C2CCCN(c3ccc(-c4ccc(Cl)cc4)nn3)C2)cc1,16 +187,CC(=O)Nc1ccc(OC(=O)c2cccc3ccccc23)cc1,9 +188,CC(=O)Nc1ccc(OCC(O)CNC(C)C)cc1,5 +189,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)N3CCCCCC3)CC2)cc1,19 +190,CC(=O)Nc1ccc(S(=O)(=O)NCCn2cncn2)cc1,13 +191,CC(=O)Nc1cccc(/C(C)=N/NC(=O)c2c(-c3ccccc3Cl)noc2C)c1,21 +192,CC(=O)Nc1nc(C(=O)O)cs1,10 +193,CC(=O)Nc1nc(C)c(-c2cc3c(C(=O)N([C@@H](C)C4CC4)C3)c(S(C)(=O)=O)c2)s1,16 +194,CC(=O)Nc1nc2c(Oc3ncnc(-c4ccc(C(F)(F)F)cc4)c3)cccc2s1,17 +195,CC(=O)Nc1onc(C)c1-c1ccc(C)c(S(=O)(=O)Nc2ccc(F)cc2C)c1,18 +196,CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)[C@@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C,18 +197,CC(=O)OC(C)(C)C(=O)Nc1ccc2c(c1)N(C)S(=O)(=O)N2C,20 +198,CC(=O)OC(C)(C)CCC(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C,13 +199,CC(=O)OC1C(O)CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C2CCC3C(=O)OC(c4cocc4)CC3(C)C21,10 +200,CC(=O)OC1CC2C3(C)CCC(OC(=O)CC(=O)O)C(C)(C)C3CCC2(C)C2(C)CCC(C3(C)CCC(=O)O3)C12,10 +201,CC(=O)OC1CCC2(C)C(CCC3(C)C2CC=C2C4C(C)C(C)CCC4(C)CCC23C)C1(C)C(=O)O,7 +202,CC(=O)OC1CCC2(C)C(CCC3(C)C2CC=C2C4CC(C)(C)CCC4(C)CCC23C)C1(C)C(=O)O,4 +203,CC(=O)OCC(=O)NCCCOc1cccc(CN2CCCCC2)c1,16 +204,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](Cl)C[C@@]21C,14 +205,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,45 +206,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C,21 +207,CC(=O)OCC12COC(c3cc4c(cc3)OCO4)C(C(C)=CC1C)C2C,5 +208,CC(=O)OCC1OC(O[C@H]2CC[C@@]3(C)C(CC[C@]4(C)C3CC=C3[C@@H]5CC(C)(C)CC[C@]5(C(=O)O)CC[C@]34C)[C@]2(C)CO)C(O)C(O)C1OC1OC(C)C(O)C(OC2OCC(O)C(O)C2O)C1O,10 +209,CC(=O)OCOC(=O)CN(CC(=O)OCOC(C)=O)c1ccccc1OCCOc1ccccc1N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O,14 +210,CC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)[C@@H]3[C@@H](O)[C@@]14O[C@@]3(C)COC(=O)c1c(nccc1)[C@@H](C)[C@H](C)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@]4(C)O,21 +211,CC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1c(nccc1)[C@@H](C)[C@H](C)C(=O)O[C@@H]([C@H](O)[C@@H]2OC(C)=O)[C@]4(C)O,21 +212,CC(=O)O[C@@H]1CC2C(/C=C(\C)C(=O)[C@@]3(O)C[C@@H](C)[C@H](OC(=O)c4ccccc4)C3/C=C/1C)C2(C)C,17 +213,CC(=O)O[C@@H]1[C@@H](O)[C@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]([C@@]6(C)CC[C@@H](C(C)(C)O)O6)[C@@H](O)C[C@@]3(C)[C@@H]5C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]4C2(C)C)OC[C@H]1O,8 +214,CC(=O)O[C@H]1CC(C)(C)CC2[C@@]13[C@H](O)C[C@]1(C)[C@@]2(CCC2[C@@]4(C)CC[C@H](O[C@@H]5OC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(C)(C)C4CC[C@]21C)O[C@@H]3O,10 +215,CC(=O)O[C@H]1CC(C)(C)CC2[C@]13CO[C@@]21CCC2[C@@]4(C)CC[C@H](O[C@@H]5OC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@](C)(CO)C4CC[C@@]2(C)[C@]1(C)C[C@H]3O,11 +216,CC(=O)O[C@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@@]4(C)C=CC(=O)[C@@H](C)[C@@H]4[C@H](OC(C)=O)C(=O)[C@@]32C)/C1=C(\CCC=C(C)C)C(=O)O,13 +217,CC(=O)O[C@H]1[C@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]([C@@]6(C)CC[C@@H](C(C)(C)O)O6)[C@@H](O)C[C@@]3(C)[C@@H]5C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]4C2(C)C)OC[C@@H](O)[C@@H]1O,21 +218,CC(=O)O[C@H]1[C@H](O[C@H]2[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)O[C@@H](C)[C@H](OC(=O)/C=C/c2ccccc2)[C@H]1OC(=O)/C=C/c1ccccc1,16 +219,CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C,5 +220,CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,22 +221,CC(=O)O[C@]12CCC(C)=CC[C@]13CC[C@H]2[C@@](C)(/C=C/C=C(\C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC3=O,8 +222,CC(=O)Oc1c(Cl)cc2c(c1)Oc1cc(OC(C)=O)c(Cl)cc1C2c1ccccc1C(=O)O,13 +223,CC(=O)Oc1c(NC(=O)CC2SC(NN=C3CCCCC3)=NC2=O)cc(C)cc1,13 +224,CC(=O)Oc1cc2c(cc1)C1(OC(=O)c3ccccc31)c1c(cc(OC(C)=O)cc1)O2,5 +225,CC(=O)Oc1ccc(/C=C/c2cc(OC(C)=O)cc(OC(C)=O)c2)cc1,5 +226,CC(=O)Oc1ccc(Cn2cnc3cc4ccccc4cc32)cc1,16 +227,CC(=O)Oc1cccc2c1C(=O)c1c(cc(C(=O)O)cc1OC(C)=O)C2=O,13 +228,CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C,13 +229,CC(=O)c1c(C)c2cnc(Nc3ncc(N4CCNCC4)cc3)nc2n(C2CCCC2)c1=O,24 +230,CC(=O)c1c(O)c(CC2=C(O)C(C)OC2=O)c(O)c(C)c1,5 +231,CC(=O)c1cc(CCO)c(O)cc1,9 +232,CC(=O)c1cc(S(=O)(=O)NCC2CCN(Cc3c(C)oc(C)c3)CC2)ccc1,10 +233,CC(=O)c1cc2c(cc1)OC(C(C)(C)O)C2O,4 +234,CC(=O)c1cc2c(cc1)cc(NC[C@H](N)C(=O)O)cc2,13 +235,CC(=O)c1ccc(CCNC(=O)COc2ccc(Cl)cc2)s1,23 +236,CC(=O)c1ccc(N2CCN(C(=O)c3ccnc(OC4CCCC4)c3)CC2)cc1,5 +237,CC(=O)c1ccc(NC(=O)C(F)(F)C(F)(F)C(=O)Nc2ccc(C(C)=O)cc2)cc1,8 +238,CC(=O)c1ccc(NC(=O)CSc2ncccc2C(=O)O)cc1,13 +239,CC(=O)c1cccc(NC(=O)CC(C)n2nc(C)nc2C)c1,26 +240,CC(=O)c1cccc(Nc2nc(Nc3cccc(F)c3)nc(N3CCOCC3)n2)c1,15 +241,CC(=O)c1ccccc1N,5 +242,CC(=O)c1sc(NC(=O)c2ccc3c(c2)CCCC3)nc1C,9 +243,CC(=O)c1sc(NC(=O)c2ccnn2C)nc1-c1ccccc1,11 +244,CC(C#N)C(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,10 +245,CC(C(=O)N(C)[C@H]1CCO[C@@H]1c1cnccc1)n1cnc2c(N)ncnc21,5 +246,CC(C(=O)N/N=C/c1cc(Br)c(N(C)C)cc1)N(c1ccccc1)S(C)(=O)=O,10 +247,CC(C(=O)N1CCCc2c1c(O)ccc2)n1cncn1,13 +248,CC(C(=O)N1CCc2ccccc2C1)S(=O)(=O)C1CCOCC1,7 +249,CC(C(=O)NC1(C#N)CCCCC1)n1nc(C(F)(F)F)ccc1=O,20 +250,CC(C(=O)NC1CCc2c1ccc(Cl)c2)N1C(=O)C2CCCCC2C1=O,15 +251,CC(C(=O)NCc1ccc(C(=O)N2CCOCC2)cc1)N1CCc2ccccc21,20 +252,CC(C(=O)NCc1ccncc1)n1nc(C(F)(F)F)ccc1=O,21 +253,CC(C(=O)Nc1c2c(cc3c1CCC3)CCC2)N1CCOCC1,8 +254,CC(C(=O)Nc1cn(C)nc1)n1nc(C(F)(F)F)ccc1=O,19 +255,CC(C(=O)Nc1cnn(C)c1)n1nc(C(F)(F)F)ccc1=O,10 +256,CC(C(=O)Nc1nccs1)(c1ccccc1)c1ccccc1,8 +257,CC(C(=O)O)N1CCNC1=O,5 +258,CC(C(=O)O)c1ccnn1C,8 +259,CC(C(=O)O)c1cn(C)nc1,8 +260,CC(C(=O)c1ccc(Cl)cc1)C1(O)C(=O)N(Cc2ccc3c(c2)OCO3)c2ccccc21,14 +261,CC(C)(/C=C(\C#N)C(=O)N1CCC[C@@H](n2nc(-c3c(F)cc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1)N1CCN(C2COC2)CC1,10 +262,CC(C)(C(=O)NCC1CCC(CN)CC1)n1ccc(N)n1,5 +263,CC(C)(C(=O)O)c1cnc[nH]1,8 +264,CC(C)(C(=O)O)n1ccc(C2CC2)n1,8 +265,CC(C)(C(=O)O)n1cccn1,11 +266,CC(C)(C)/[N+]([O-])=C/c1ccccc1,5 +267,CC(C)(C)C(=O)NCCC(=O)Nc1nc(-c2ncc(Br)cc2)cs1,13 +268,CC(C)(C)C(=O)NCc1cc(C(=O)O)c(Cl)cc1,26 +269,CC(C)(C)C(=O)NS(=O)(=O)c1ncc(Br)cc1,5 +270,CC(C)(C)C(=O)Nc1ccccc1OCCOc1ccccc1,7 +271,CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1,72 +272,CC(C)(C)C(O)(CCc1ccc(Cl)cc1)Cn1cncn1,9 +273,CC(C)(C)C(O)CN1CCN(c2ccnc3ccccc23)CC1,6 +274,CC(C)(C)C1CCc2c(sc(NC(=O)C3CCCO3)c2C#N)C1,5 +275,CC(C)(C)CC(C)(C)c1cc(Cc2c(Cl)cc(Cl)cc2)c(O)cc1,2 +276,CC(C)(C)CC1=C2C(=NC3=C(C(=O)CC(C)(C)C3)[C@@]2(C)c2ccccc2)NN1,10 +277,CC(C)(C)Cc1c(CC(=O)O)[nH]nc1,13 +278,CC(C)(C)Cc1c2c(n[nH]1)NC1=C(C(=O)CC(C)(C)C1)[C@]2(C)c1ccccc1,26 +279,CC(C)(C)N(NC(=O)Nc1ccccc1)C(=O)c1ccccc1,26 +280,CC(C)(C)N1CCN(C(=O)c2ccc(-c3n[nH]cn3)nc2)CC1,8 +281,CC(C)(C)NC(=O)C1CCN(CC2CCS(=O)(=O)CC2)C1,19 +282,CC(C)(C)NC(=O)COc1ccc(CNCc2cccs2)cc1,5 +283,CC(C)(C)NC(=O)Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2ncccc21,18 +284,CC(C)(C)NC(=O)NCC1CCN(c2nc3ccccc3s2)CC1,18 +285,CC(C)(C)NC(=O)c1ccc(NC(=S)NC(=O)C2CC2)cc1,13 +286,CC(C)(C)OC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C,23 +287,CC(C)(C)OC(=O)N1C2CCC1CC1(CNC1=O)C2,4 +288,CC(C)(C)OC(=O)N1CCC(=O)C(C(=O)C(F)(F)F)C1,8 +289,CC(C)(C)OC(=O)N1CCC(CN)CC1,5 +290,CC(C)(C)OC(=O)N1CCC(N)(c2ccccc2)CC1,5 +291,CC(C)(C)OC(=O)N1CCCC(C(=O)N2CC3COCC3C2)C1,20 +292,CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)CC1,5 +293,CC(C)(C)OC(=O)N1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1,12 +294,CC(C)(C)OC(=O)N1CCN(c2nc3ccccc3s2)CC1,5 +295,CC(C)(C)OC(=O)N1CCNC[C@@H]1Cc1ccccc1,5 +296,CC(C)(C)OC(=O)N1CCNC[C@H]1Cc1ccccc1,5 +297,CC(C)(C)OC(=O)N1CCN[C@@H](Cc2ccccc2)C1,5 +298,CC(C)(C)OC(=O)N1CCN[C@H](Cc2ccccc2)C1,5 +299,CC(C)(C)OC(=O)N1CCc2cc(N)c(Cl)cc2C1,5 +300,CC(C)(C)OC(=O)N1CCc2nc(CO)ccc2C1,8 +301,CC(C)(C)OC(=O)N1C[C@@H](CO)O[C@@H](C(=O)O)C1,8 +302,CC(C)(C)OC(=O)NC(CC1CCCCC1)C(=O)O,8 +303,CC(C)(C)OC(=O)NC1(C#N)CCN(C(=O)OCc2ccccc2)C1,10 +304,CC(C)(C)OC(=O)NC1(C(=O)O)Cc2ccc(F)cc2C1,8 +305,CC(C)(C)OC(=O)NC1CCN(Cc2ccccc2)C1,8 +306,CC(C)(C)OC(=O)NCCCNc1ncc(Br)cn1,5 +307,CC(C)(C)OC(=O)N[C@@H](C(=O)O)c1ccc2c(c1)OCO2,5 +308,CC(C)(C)OC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O,7 +309,CC(C)(C)OC(=O)N[C@@H]1CCN(Cc2ccccc2)C1,8 +310,CC(C)(C)OC(=O)N[C@H](CC(=O)O)C1CCCCC1,5 +311,CC(C)(C)OC(=O)N[C@H](CC(=O)O)c1cccc(O)c1,6 +312,CC(C)(C)OC(=O)N[C@H](CC1CCCCC1)C(=O)O,8 +313,CC(C)(C)OC(=O)N[C@H](CCC1CCCCC1)C(=O)O,13 +314,CC(C)(C)OC(=O)N[C@H]1CCC[C@H](NC(=O)OCc2ccccc2)C1,10 +315,CC(C)(C)S(=O)(=O)C1CCN(C(=O)c2cc3ccccc3cc2)C1,5 +316,CC(C)(C)S(=O)(=O)C1CCN(C(=O)c2ccc3ccccc3c2)C1,5 +317,CC(C)(C)S(=O)(=O)c1cc2c(Nc3n[nH]c4c3cc(F)cc4)ccnc2cc1,16 +318,CC(C)(C)[C@H](N)C(=O)NCc1cc(Cn2cnc3ccccc32)ccc1,14 +319,CC(C)(C)[C@H]1COC(c2cccc(C3=N[C@@H](C(C)(C)C)CO3)c2)=N1,5 +320,CC(C)(C)c1c(C(=O)O)cn[nH]1,9 +321,CC(C)(C)c1c(C(=O)O)nc[nH]1,17 +322,CC(C)(C)c1ccc(C(=O)N2CCNCC(O)C2)cc1,13 +323,CC(C)(C)c1ccc(C(=O)NC(=S)NCc2ccco2)cc1,4 +324,CC(C)(C)c1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)N2CCOCC2)cc1,10 +325,CC(C)(C)c1ccc(C(=O)NCCC(O)c2cccc(Cl)c2)cc1,23 +326,CC(C)(C)c1ccc(C(=O)Nc2cccc(-c3ccc4nncn4n3)c2)cc1,11 +327,CC(C)(C)c1ccc(C2CC2C(=O)N/N=C/c2cccc(F)c2)cc1,10 +328,CC(C)(C)c1ccc(COC(=O)Nc2ccc(F)cc2)cc1,5 +329,CC(C)(C)c1ccc(N2CC3CN(C(=O)C4CCCO4)CC3C2)nn1,6 +330,CC(C)(C)c1ccc(N2CCN(c3ccc(C#N)nc3)CC2)nn1,5 +331,CC(C)(C)c1ccc(NC(=O)NCC2(O)CCOCC2)cc1,27 +332,CC(C)(C)c1ccc(NC(=O)NCC2CC(=O)N(c3ccccc3)C2)cc1,24 +333,CC(C)(C)c1ccc(S(=O)(=O)N2CCC(n3nccn3)CC2)cc1,5 +334,CC(C)(C)c1ccc(S(=O)(=O)N2CCc3c(C2)[nH]cn3)cc1,21 +335,CC(C)(C)c1ccc(S(=O)(=O)N2CCc3nc[nH]c3C2)cc1,18 +336,CC(C)(C)c1ccccc1OCC(=O)N/N=C/c1ccncc1,16 +337,CC(C)(C)c1cn(C2CC3CCC(C2)N3Cc2nnco2)nn1,5 +338,CC(C)(C)c1csc(NC(=O)CSc2ncccn2)n1,5 +339,CC(C)(C)c1nc(C(F)F)c(C(=O)O)o1,18 +340,CC(C)(C)c1nc(CCNC(=O)N2CCC3(CCO3)CC2)cs1,8 +341,CC(C)(C)c1nc2ccccc2n1C1CN(Cc2nnc3CCCn32)C1,5 +342,CC(C)(C)c1nnc(N2CCN(c3ncccn3)CC2)s1,8 +343,CC(C)(C)n1cc(C(=O)N2CC(CO)c3ccccc32)nn1,5 +344,CC(C)(C)n1cncc1C1CCCN(C(=O)NCc2nccs2)C1,8 +345,CC(C)(C)n1nc2c(c1NC(=O)c1ccc(S(=O)(=O)N3CCCCC3)cc1)CSC2,11 +346,CC(C)(C)n1nc2c(c1NC(=O)c1cccs1)CS(=O)(=O)C2,18 +347,CC(C)(C)n1nccc1NC(=O)c1nc2ccccc2cc1C1CC1,8 +348,CC(C)(CNC(=O)CCNS(=O)(=O)c1cc2ccccc2cc1)C(=O)O,18 +349,CC(C)(CO)NCc1nn(Cc2ccccc2)nc1-c1ccccc1,8 +350,CC(C)(NC(=O)c1ncc(C(=O)O)cc1)C(N)=O,8 +351,CC(C)(NCC(O)Cn1c(-c2ccccc2)noc1=O)c1cc(F)ccc1,13 +352,CC(C)(NS(C)(=O)=O)C(=O)N1CCC2(CCCC2)CC1,13 +353,CC(C)(NS(C)(=O)=O)C(=O)NCC(c1cccs1)N1CCOCC1,21 +354,CC(C)(O)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C,9 +355,CC(C)(O)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C,5 +356,CC(C)(O)C(C)(C)NC(=O)c1cnc(-n2cncn2)cc1,18 +357,CC(C)(O)C(O)CCC(CO)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(O)C(O)C(C)(C)C1CC3,27 +358,CC(C)(O)C1CCN(Cc2noc3c2COCC3)CC1,13 +359,CC(C)(O)[C@@H]1Cc2c(cc3oc(CO)cc(=O)c3c2O)O1,8 +360,CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1,29 +361,CC(C)(Oc1ccc(Br)cc1)C(=O)Nc1cccnc1,5 +362,CC(C)(Oc1ccc(Cl)cc1)C(=O)NC1[C@@H]2CC3C[C@H]1CC(NS(C)(=O)=O)(C3)C2,5 +363,CC(C)(Oc1ccc(Cl)cc1)C(=O)NCC(O)c1ccc(-c2ccsc2)o1,20 +364,CC(C)(Oc1ccc(Cl)cc1)c1nc(-c2ccncc2)no1,8 +365,CC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(OC(=O)CCC(=O)O)c(C(C)(C)C)c1,10 +366,CC(C)/C=C1\NC(=O)C(C(C)C)n2c1nc1ccccc1c2=O,8 +367,CC(C)=C(C)CC(OC1OC(CO)C(O)C(O)C1O)C(C)C1CCC2C3CC=C4CC(OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(O)C5O)CC(O)C4(C)C3CCC12C,16 +368,CC(C)=CC(=O)OC1c2c3oc(=O)ccc3ccc2OC(C)(C)C1OC(=O)CC(C)C,13 +369,CC(C)=CC1(O)C(=O)C(C)(C)C(=O)C(C)(C)C1O[C@@H]1O[C@H](COC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O,13 +370,CC(C)=CC1C[C@](C)(O)[C@@H]2[C@H]3CCC4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1,27 +371,CC(C)=CCC/C(C)=C/Cc1c(O)c2c(cc1O)OC(c1cc(O)c(O)cc1)CC2=O,5 +372,CC(C)=CCC/C(C)=C/Cc1c(O)c2c(cc1O)O[C@H](c1ccc(O)cc1)[C@@H](O)C2=O,5 +373,CC(C)=CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CO,5 +374,CC(C)=CCCC1(C)/C=C/C(OC(=O)C=C(C)C)C(C)(O)/C=C/C(=O)/C(CO)=C\C1,15 +375,CC(C)=CCCC1(C)C=Cc2c(O1)c(C)cc1c2[nH]c2ccccc21,5 +376,CC(C)=CCC[C@@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C,13 +377,CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)CC1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C,13 +378,CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C,3 +379,CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C,8 +380,CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)C[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C,26 +381,CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)CC1[C@@]3(C)CC[C@H](O)C(C)(C)C3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C,16 +382,CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C,5 +383,CC(C)=CCC[C@]1(C)C=Cc2c(O)c3c(O[C@]45C(=C[C@@H]6C[C@H]4C(C)(C)O[C@@]5(C/C=C(/C)C(=O)O)C6=O)C3=O)c(CC=C(C)C)c2O1,9 +384,CC(C)=CCC[C@]1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1)O[C@@]12C(=C[C@H]4C[C@@H]1C(C)(C)O[C@]2(C/C=C(/C)C(=O)O)C4=O)C3=O,8 +385,CC(C)=CCc1c(C)c2c(cc1O)oc1cc(C)cc(O)c12,10 +386,CC(C)=CCc1c(O)c(CC=C(C)C)c2OC(c3cc(O)cc(O)c3)CC(=O)c2c1O,5 +387,CC(C)=CCc1c(O)c(CC=C(C)C)c2OCC(c3c(O)cc(O)cc3)C(=O)c2c1O,8 +388,CC(C)=CCc1c(O)cc(O)c2c(=O)c(-c3ccc(O)cc3O)coc12,16 +389,CC(C)=CCc1c(O)ccc(-c2coc3cc(O)cc(O)c3c2=O)c1O,13 +390,CC(C)=CCc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c2c1O[C@H](c1ccc(O)cc1)[C@@H](O)C2=O,10 +391,CC(C)=CCc1c2c(c(O)c3c1O[C@]14C(=C[C@@H]5C[C@H]1C(C)(C)O[C@@]4(C/C=C(/C)C(=O)O)C5=O)C3=O)C=CC(C)(C)O2,13 +392,CC(C)=CCc1cc(-c2coc3cc(O)cc(O)c3c2=O)cc(O)c1O,14 +393,CC(C)=C[C@@H]1CO[C@]23C[C@]4(CO2)[C@H](CC[C@@H]2[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](CO)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]24C)[C@H]3[C@@]1(C)O,11 +394,CC(C)=C[C@H]1C[C@](C)(O)[C@@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](CO)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1,19 +395,CC(C)C(=O)N1CCC(C(=O)NC2(c3ccc(F)cc3)CCOCC2)CC1,21 +396,CC(C)C(=O)N1CCCc2ccc(NC(=O)NCC3CCCO3)cc21,21 +397,CC(C)C(=O)NC1CCCN(C(=O)c2c(N3CCCC3)nccc2)C1,13 +398,CC(C)C(=O)NCC(Cc1cccc(F)c1)N1CCCCC1=O,13 +399,CC(C)C(=O)NCC(c1ccccc1Cl)c1c[nH]c2ccccc12,28 +400,CC(C)C(=O)Nc1nccc(C(=O)N2CCC(O)(c3ccccc3)CC2)c1,13 +401,CC(C)C(=O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@](C)(F)[C@@H]1OC(=O)C(C)C,10 +402,CC(C)C(=O)O[C@H]1[C@@H]2[C@H](C)C(=O)O[C@@H]2C[C@@H](C)[C@@H]2C=CC(=O)[C@]21C,8 +403,CC(C)C(=O)c1cn(CC(=O)COc2ccc(Oc3ccccc3)cc2)c2c1cc(C(=O)O)cc2,5 +404,CC(C)C(C(=O)O)n1ccnc1,13 +405,CC(C)C(N)C(=O)NC(Cc1ccccc1)C(=O)O,5 +406,CC(C)C(NC(=O)c1ncc(C(=O)O)cc1)c1nc2ccccc2[nH]1,16 +407,CC(C)C(NC=O)C(=O)OCC(O)C(O)C(O)C(O)COC(=O)C(NC=O)C(C)C,30 +408,CC(C)C(O)(CO)CCO[C@@H]1O[C@H](CO[C@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,20 +409,CC(C)C1=CC2=CCC3[C@](C)(CCC[C@@]3(C)C(=O)O)C2CC1=O,4 +410,CC(C)C1CN(C(=O)c2c(O)cccn2)CCCO1,8 +411,CC(C)CC(=O)C(=O)O,3 +412,CC(C)CC(=O)N1CCC(NC(=O)[C@H]2CC2(C)C)CC1,8 +413,CC(C)CC(=O)NCC(c1ccccc1Cl)c1c[nH]c2ccccc12,18 +414,CC(C)CC(=O)Nc1ccc(NC(=O)c2cc3ccccc3o2)cc1,18 +415,CC(C)CC(=O)Nc1ccc(NC(=S)NC(=O)C2CC2)cc1,20 +416,CC(C)CC(=O)Nc1nc2cc3c(cc2s1)nc(NC(=O)CC(C)C)s3,13 +417,CC(C)CC(=O)OC1OC=C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C2CC(O)C(O)(CO)C12,16 +418,CC(C)CC(=O)c1c(O)cc(O)cc1O,8 +419,CC(C)CC(C(=O)Nc1ccc2ccccc2c1)N1C(=O)c2ccccc2C1=O,21 +420,CC(C)CC(C)(CN)NS(=O)(=O)c1cn(C)c(=O)n(C)c1=O,8 +421,CC(C)CC(NC(=O)c1ccc(Cl)cc1)C(=O)O,5 +422,CC(C)CC(NC(=O)c1ccccc1Cl)C(=O)O,10 +423,CC(C)CC1C(=O)NCCN1C(=O)c1cc2c(ccnc2)[nH]1,13 +424,CC(C)CC1COCCN1C(=O)Nc1cnns1,15 +425,CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,5 +426,CC(C)CCN(CCC(C)C)C(=O)c1cn2c(CCCN3CCCC3)c(-c3ccc(C#N)cc3)nc2cc1,5 +427,CC(C)CCN1c2nc(Nc3cc(F)c(O)c(F)c3)ncc2N(C)C(=O)C1C,5 +428,CC(C)CN(C(=O)c1cc(=O)[nH]c(C2CC2)c1)C1CCCc2c1nccc2,8 +429,CC(C)CN(C(=O)c1cc2c(cc1)OCO2)C1CCS(=O)(=O)C1,5 +430,CC(C)CN(C(=O)c1ccc2c(c1)OCO2)C1CCS(=O)(=O)C1,5 +431,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1,72 +432,CC(C)CN1C(=O)c2ccccc2C(C(=O)NCCc2ccccc2)C12CCCCC2,10 +433,CC(C)CN1CC(C(=O)NCC2(c3ccc(Br)cc3)CCOCC2)CC1=O,22 +434,CC(C)CN1CCCC(C(=O)NCC(Nc2ncnn3cccc23)C2CC2)C1,25 +435,CC(C)CNC(=O)N1CCC(C(O)c2ccc(Cl)cc2)CC1,13 +436,CC(C)CNc1nc(C(=O)Nc2c3cc[nH]c3ccc2)cs1,18 +437,CC(C)CNc1nc(C(=O)Nc2cccc3[nH]ccc23)cs1,8 +438,CC(C)CS(=O)(=O)C1CCN(C(=O)NC2CCCC2)CC1,13 +439,CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O)CC1,21 +440,CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)C(CCCCCC(=O)C2CO2)NC(=O)[C@@H]2CCCCN2C1=O,32 +441,CC(C)C[C@H]1C(=O)O[C@H](Cc2ccc(N3CCOCC3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](Cc2ccc(N3CCOCC3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N1C,22 +442,CC(C)Cc1c(C(=O)NCCc2cnc[nH]2)nc(Cl)s1,7 +443,CC(C)Cc1cc(-c2nn3c(C(C)(C)C)nnc3s2)n[nH]1,13 +444,CC(C)Cc1cc(-c2nn3c(CC(C)C)nnc3s2)n[nH]1,14 +445,CC(C)Cc1cc(-c2nnc3sc(-c4ccncc4)nn23)n[nH]1,12 +446,CC(C)Cc1nnc(NC(=O)CC2(n3cccc3)CCOCC2)s1,13 +447,CC(C)Cc1nnc(NC(=O)COc2cccc3c2ccn3C)s1,10 +448,CC(C)Cn1c(-c2cc(C(=O)NC(C)C)ccc2)nc2c1nccc2,13 +449,CC(C)Cn1c(-c2cccc(C(=O)NC(C)C)c2)nc2cccnc21,13 +450,CC(C)Cn1c(=O)n(C)c(=O)c2c1nc[nH]2,10 +451,CC(C)Cn1cc(C(=O)NCCc2c[nH]c3ccccc23)c2ccccc2c1=O,13 +452,CC(C)Cn1cc(C(=O)O)cn1,8 +453,CC(C)Cn1ccc(C(=O)O)n1,13 +454,CC(C)Cn1nccc1C(=O)O,16 +455,CC(C)Cn1ncnc1CN1CC(CC(=O)N(C)C)c2c1ccc(Cl)c2,8 +456,CC(C)N(C(=O)CSc1ccc(NC(=O)C2CC2)nn1)C(C)C,5 +457,CC(C)N(C(=O)c1c(Oc2cncnc2N2CC3(CCN(CC4CCC(NS(C)(=O)=O)CC4)CC3)C2)ccc(F)c1)C(C)C,9 +458,CC(C)N(CC(N)=O)C(=O)c1csc(C2CCCCC2)c1,5 +459,CC(C)N(CCC(=O)c1cc2ccccc2cc1)Cc1ccccc1,8 +460,CC(C)N(CCCCOCC(=O)NS(C)(=O)=O)c1cnc(-c2ccccc2)c(-c2ccccc2)n1,14 +461,CC(C)N(Cc1ccccn1)C(=O)c1cc2c(nc1)n(C1CC1)c(=O)[nH]c2=O,8 +462,CC(C)N(Cc1ccccn1)C(=O)c1cccc(Cn2ccnc2)c1,8 +463,CC(C)N1CCC(C(=O)NCC(C)(O)CN2CCOCC2)CC1,11 +464,CC(C)N1CCC(N2CCCN(c3cccc(C(=O)Nc4ccncc4)n3)CC2)CC1,5 +465,CC(C)N1CCC(NC(=O)c2ncc(F)cc2)CC1,8 +466,CC(C)N1CCCn2cc(S(=O)(=O)Nc3ccc(Oc4ccccc4)cc3)cc2C1=O,22 +467,CC(C)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4cncn4)(c4c(Cl)cc(Cl)cc4)O3)cc2)CC1,13 +468,CC(C)N1CCN(c2ccc3nnc(C4CCC4)n3n2)CC1,8 +469,CC(C)NC(=O)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1,8 +470,CC(C)NC(=O)c1nnn(-c2ccccc2)c1-c1cccnc1,13 +471,CC(C)NCC(O)COc1ccc(CC(N)=O)cc1,16 +472,CC(C)NCC(O)COc1cccc2ccccc12,21 +473,CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1,20 +474,CC(C)NC[C@@H](O)COc1ccc(CC(N)=O)cc1,16 +475,CC(C)NC[C@@H](O)COc1cccc2ccccc12,8 +476,CC(C)NC[C@H](O)COc1cccc2ccccc12,8 +477,CC(C)NS(=O)(=O)N1CCN(c2c3cccc(F)c3ncn2)CC1,26 +478,CC(C)Nc1nc(NC(C)C)nc(SCCOc2ccccc2)n1,8 +479,CC(C)Nc1ncnc(-c2csc(N(C)C(=O)c3ccc(F)cc3)n2)c1,5 +480,CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O,40 +481,CC(C)OC(=O)COc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2cnccc2)c1,8 +482,CC(C)OC1CCN(C(=O)CCc2cnccc2)CC1,8 +483,CC(C)OCCCN1CC2=C(C1=O)C(c1ccc(OCc3ccccc3)cc1)NC(=O)N2,16 +484,CC(C)OCCCNC(=S)Nc1ccc(Oc2ccccc2)cc1,32 +485,CC(C)OCCCn1c(SCC2CC2)nc2ccccc2c1=O,8 +486,CC(C)Oc1c(Cl)cc(C(=O)O)cn1,8 +487,CC(C)Oc1cc2c(cc1)c(=O)c1c(ccc(C(=O)O)c1)o2,5 +488,CC(C)Oc1ccc(-n2cnc3c2ccc(/C=C/c2ccc(C(C)(C)O)cc2)c3)cc1,8 +489,CC(C)Oc1ccc(-n2cnc3c2ccc(/C=C\c2ccc(C(C)(C)O)cc2)c3)cc1,8 +490,CC(C)Oc1ccc(C(=O)NCc2cncc(-c3ccoc3)c2)cc1,13 +491,CC(C)Oc1ccc(C(=O)NCc2nccnc2-c2ccco2)cn1,8 +492,CC(C)Oc1ccccc1-c1cc2c(nc1)NC(=O)C2,8 +493,CC(C)Oc1ccccc1C(=O)NC(=S)NCc1cccnc1,5 +494,CC(C)Oc1ncnc(N2CCN(C3CCNC3)CC2)c1,8 +495,CC(C)S(=O)(=O)CC(=O)N1CCOC2(CCc3ccccc32)C1,7 +496,CC(C)S(=O)(=O)NC[C@H](C)c1ccc(-c2ccc(CCNS(C)(=O)=O)cc2)cc1,15 +497,CC(C)Sc1nnc(CCCCc2nnc(SC(C)C)o2)o1,22 +498,CC(C)[C@@H](C(=O)O)n1sc2ccccc2c1=O,18 +499,CC(C)[C@@H](CO)NC(=O)[C@H](C)n1cccc1,5 +500,CC(C)[C@@H](N)C(=O)N1CCC[C@@H]1B(O)O,5 +501,CC(C)[C@@H]1COC(C(C)(C)C2=N[C@H](C(C)C)CO2)=N1,5 +502,CC(C)[C@H](CO)Nc1nc(Nc2cc(Cl)ccc2)c2ncn(C(C)C)c2n1,8 +503,CC(C)[C@H](N)C(=O)N1CCC[C@H]1B(O)O,5 +504,CC(C)[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O,10 +505,CC(C)[C@H](N)C(=O)O,4 +506,CC(C)[C@H](N)C(=O)OCCOCn1cnc2c1[nH]c(N)nc2=O,34 +507,CC(C)[C@H](NC(=O)Nc1ccccc1C(=O)O)C(=O)O,10 +508,CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C=O)Cc1ccccc1,5 +509,CC(C)[C@H]1C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N1C,22 +510,CC(C)[C@H]1CCC(CO)=C[C@@H]1/C=C(\CO)C(=O)O,5 +511,CC(C)[C@H]1COC(C(C)(C)C2=N[C@@H](C(C)C)CO2)=N1,8 +512,CC(C)c1c(-c2cn(C(C)(C)C)nc2)nc2c(C#N)c[nH]n2c1=O,12 +513,CC(C)c1c(C(=O)N2CCN(c3nnccc3)CC2)occ1,8 +514,CC(C)c1c(C(=O)O)cn[nH]1,8 +515,CC(C)c1c(C(=O)O)cnn1C,8 +516,CC(C)c1c(CN2CCN(c3nc(C(C)(C)C)nc4c3CCC4)CC2)nco1,8 +517,CC(C)c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c2CC3(O)CCC(O)C(C)(C)C3CCc2c1,10 +518,CC(C)c1c(S(C)(=O)=O)cc(C(=O)N=C(N)N)cc1,23 +519,CC(C)c1c2nc(NCCCCCCN)cc(NCc3ccccc3)n2nc1,5 +520,CC(C)c1cc(-c2cncn2C)c2cccc(O)c2n1,6 +521,CC(C)c1cc(C(=O)N2CCN(c3ccccn3)CC2)no1,8 +522,CC(C)c1cc(C(=O)NC2(C)CCOC2)cc(=O)[nH]1,21 +523,CC(C)c1cc(C(=O)NNC(=S)NCC2CCCO2)cs1,30 +524,CC(C)c1cc(C(=O)O)n[nH]1,18 +525,CC(C)c1cc(C(C)C)c(S(=O)(=O)NCCN2CCOCC2)c(C(C)C)c1,8 +526,CC(C)c1cc(NC(=O)c2cc3c(cc2)n(C2CCCC2)c(=O)[nH]3)n[nH]1,13 +527,CC(C)c1cc(Oc2ccccc2)cc(C(C)C)c1NC(S)=NC(C)(C)C,8 +528,CC(C)c1cc(S(=O)(=O)NC2CCCCNC2=O)c(Cl)cc1,5 +529,CC(C)c1cc2c(cc1)n(Cc1ccc(Cl)cc1)c(CC(C)(C)C(=O)O)c2SC(C)(C)C,13 +530,CC(C)c1ccc(-c2cc(C(N)=O)c(NC3CCC(O)CC3)cc2)cc1,5 +531,CC(C)c1ccc(-n2nnnc2SCC(=O)N2CCOCC2)cc1,8 +532,CC(C)c1ccc(CNC(=O)CSc2nc3ccccc3o2)cc1,8 +533,CC(C)c1ccc(NC(=O)c2cccc(-n3cnnn3)c2)cc1,21 +534,CC(C)c1ccc(OCC(=O)NCCOc2ccccc2)cc1,8 +535,CC(C)c1ccc(OCC(=O)Nc2cc(N3CCOCC3)ncn2)cc1,8 +536,CC(C)c1ccc2c(c1)c(O)c(C(=O)c1nn[nH]n1)c(=O)n2C,13 +537,CC(C)c1cccc(C(C)C)c1NC1=NS(=O)(=O)c2ccccc21,18 +538,CC(C)c1n[nH]c(CNC(=O)c2cc3c(cc2)[nH]c(=O)n3C)n1,34 +539,CC(C)c1nc2c(NC(=O)c3ccc(Br)o3)cccn2n1,8 +540,CC(C)c1nc2c([nH]1)C(=O)C(=O)c1ccccc1-2,12 +541,CC(C)c1ncc(C(=O)N[C@@H](C)C(=O)N2CCCC2)s1,8 +542,CC(C)c1nccc(NC2CCN(C(=O)CCc3ccccc3)C2)n1,13 +543,CC(C)c1nn(C)c(C(=O)O)c1,13 +544,CC(C)c1nn(C)cc1C(=O)O,8 +545,CC(C)c1nnc(C2CCN(C(=O)c3ccccn3)CC2)o1,12 +546,CC(C)c1nnc2n1CCN(C(=O)c1cc(-c3cccs3)[nH]n1)C2,16 +547,CC(C)c1noc(-c2cccnc2N2CCCN(C(=O)NCc3ccccc3)CC2)n1,8 +548,CC(C)c1noc(CCCN2CC(=O)C(c3nc4ccccc4[nH]3)=C2N)n1,16 +549,CC(C)c1noc(CN2CC(Oc3ccnc(C(F)(F)F)c3)C2)n1,8 +550,CC(C)c1noc(CN2CCCN(c3ccc4nnc(-c5cccnc5)n4n3)CC2)n1,8 +551,CC(C)c1noc(CN2CCN(c3cc(C4CCC4)ncn3)CC2)n1,8 +552,CC(C)c1noc(N2CCC(COc3cnc(-c4ccc(S(C)(=O)=O)cc4)cc3)CC2)n1,13 +553,CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21,36 +554,CC(C)n1c(Oc2ccccc2Cl)nc2c1c(=O)n(C)c(=O)n2C,10 +555,CC(C)n1cc(C(=O)NCCc2c[nH]c3ccccc23)c2ccccc2c1=O,10 +556,CC(C)n1cc(C(=O)O)cn1,5 +557,CC(C)n1cc(S(=O)(=O)N2CCN(C)CC2c2ccccc2)cn1,8 +558,CC(C)n1cc(S(=O)(=O)NC2CCC(F)(F)CC2)cn1,18 +559,CC(C)n1ccc(C(=O)O)n1,8 +560,CC(C)n1ccc(CC(=O)O)n1,8 +561,CC(C)n1ccc2c(NC(=O)c3cn(C)c(=O)c4ccccc34)cccc21,8 +562,CC(C)n1ccnc1C(=O)O,5 +563,CC(C)n1cnc(C(=O)O)c1,13 +564,CC(C)n1cnc(S(=O)(=O)N2CCC(C(=O)N3CCN(c4cccc(Cl)c4)CC3)CC2)c1,11 +565,CC(C)n1cnc2c(NCc3nc4c(ccc(F)c4F)[nH]3)nc(N3CCCC[C@H]3CCO)nc21,12 +566,CC(C)n1cnc2c(Nc3cc(Cl)ccc3)nc(N[C@H]3CCCC[C@@H]3N)nc21,5 +567,CC(C)n1cnc2cc(CNC(=O)c3ccc4c(c3)OCO4)ccc21,8 +568,CC(C)n1cnnc1CNC(=O)C1CCOc2ccccc21,21 +569,CC(C)n1nc(-c2cc(OC(F)(F)F)c(N)nc2)cc1C1[C@H]2CN(C3COC3)C[C@@H]12,5 +570,CC(C)n1nc(C(=O)N2CCN(c3ccccn3)CC2)c2ccccc2c1=O,8 +571,CC(C)n1nc(CNC(=O)c2ccc(F)c(F)c2)c2ccccc21,19 +572,CC(C)n1ncc(C(=O)O)c1C1CC1,8 +573,CC(C)n1nccc1-c1c(COc2cccc(O)c2C=O)cccn1,13 +574,CC(C)n1nccc1C(=O)O,14 +575,CC(C1CC1)n1cnc2c(NCc3cc(C(F)(F)F)ccc3)nc(NCCN(C)C)nc21,8 +576,CC(CC(=O)N1CCC(NC(=O)C2CC2)CC1)c1ccccc1,8 +577,CC(CC(=O)O)c1cn(C)nc1,8 +578,CC(CC(=O)O)n1cccn1,13 +579,CC(CC(O)C(O)C(C)(C)O)C1CCC2(C)C3CCC4C(C)(C(=O)OC5OC(CO)C(O)C(O)C5O)C(O)CC(O)C45CC35CCC12C,16 +580,CC(CCC(OC1OCC(O)C(O)C1O)C(C)(C)OC1OC(CO)C(O)C(O)C1O)C1CC[C@@]2(C)C3C(O)CC4C(C)(C)C(OC5OC(CO)C(OC6OC(CO)C(O)C(O)C6O)C(O)C5O)CC(O)[C@@]45C[C@@]35CC[C@]12C,2 +581,CC(CCC1(C)C(C)CCC2(C)C(C(=O)O)=CC(=O)CC21)CC(=O)O,13 +582,CC(CCCNCCO)Nc1ccnc2cc(Cl)ccc12,18 +583,CC(CCc1ccc(O)cc1)NCCc1cc(O)c(O)cc1,35 +584,CC(CCc1ccccc1)NC(=O)Cc1cc(-c2cccs2)on1,8 +585,CC(CCc1ccccc1)NC(C)C(O)c1ccc(O)cc1,26 +586,CC(CN(C)C(=O)C1CCCC1(C)C)c1n[nH]nn1,18 +587,CC(CN(C)Cc1ccccc1)OC(=O)c1ccc(F)cc1,8 +588,CC(CN1C(C)CCCC1C)OC(=O)c1c(Cl)cc(Cl)cc1,8 +589,CC(CN1C(C)CCCC1C)OC(=O)c1ccc(Cl)cc1Cl,8 +590,CC(CN1CCCC1)OC(=O)C(c1ccccc1)c1ccccc1,8 +591,CC(CN1CCCC1=O)NC(=O)c1ccc(OC(F)(F)F)cc1,12 +592,CC(CNC(=O)N1CCC(NC(=O)C2CC2)CC1)c1nc(-c2ccccc2)no1,16 +593,CC(CNC(=O)N1CCC2(CCO2)CC1)c1nccs1,8 +594,CC(CNC(=O)c1cc2c(cc1)[nH]c(=O)n2C)Cc1cccs1,13 +595,CC(CNCC1(c2cc3c(cc2)OCO3)CCOCC1)c1ccccc1,8 +596,CC(CNCc1ccc(Cl)c(Cl)c1)Oc1ccccn1,8 +597,CC(CNCc1cccc(Cl)c1Cl)Oc1ccccn1,8 +598,CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1,23 +599,CC(C[N+](C)(C)C)OC(N)=O,10 +600,CC(Cc1cc2ccccc2o1)NC(=O)NCc1cccs1,13 +601,CC(Cc1ccc2c(c1)CCO2)NC(=O)NCc1cccs1,16 +602,CC(Cc1ccccc1)NC(=O)CN1C(=O)c2ccccc2S1(=O)=O,13 +603,CC(Cc1ccnn1C)C(=O)O,8 +604,CC(Cc1cn(C)nc1)C(=O)O,8 +605,CC(Cc1cnc[nH]1)C(=O)O,22 +606,CC(Cc1nc2c(cnn2-c2ccccc2Cl)c(=O)[nH]1)C(F)(F)F,13 +607,CC(Cn1ncc2ccccc21)C(=O)Nc1ccc(F)cc1,25 +608,CC(F)(F)c1c(-c2c(Oc3ccc(/C=C/C(=O)O)cc3)c3c(cc(O)cc3)s2)ccc(F)c1,5 +609,CC(N(C)Cc1nnc2CCCCCn21)C(C)(C)O,8 +610,CC(N)=NCCCC[C@H](N)C(=O)O,5 +611,CC(NC(=O)C(Cc1ccccc1)Cc1ccccc1)c1cc2c(cc1)NC(=O)C2,15 +612,CC(NC(=O)CC(C)(C)C)C(=O)N1CCN(c2ccccn2)CC1,8 +613,CC(NC(=O)CC1(O)CCCCC1)C1CCOCC1,18 +614,CC(NC(=O)CCC1COc2ccccc2O1)c1ccccc1,8 +615,CC(NC(=O)CCc1ccccc1)c1ccc2ccccc2c1,5 +616,CC(NC(=O)CCn1cnc2c(N)ncnc21)c1ccccc1,18 +617,CC(NC(=O)Cc1ccc(-c2ccccc2)cc1)c1ccccc1,8 +618,CC(NC(=O)Cn1nnc(-c2ccccc2)n1)c1ccccc1,14 +619,CC(NC(=O)N1CC(c2ccccc2)C2COCCC21)c1ccc(NC(=O)NC2CC2)cc1,22 +620,CC(NC(=O)[C@H]1CCCC(=O)N1)c1nc(C(C)(C)C)cs1,25 +621,CC(NC(=O)c1cc2c(ccc(Cl)c2)[nH]1)c1cc(N2CCOC2=O)ccc1,28 +622,CC(NC(=O)c1ccc(-c2cccs2)nc1)c1ccccc1,13 +623,CC(NC(=O)c1ccc(-c2ccn[nH]2)s1)C1(N2CCOCC2)CCCC1,16 +624,CC(NC(=O)c1ccc(Cl)cc1)c1nnc2ccccn12,13 +625,CC(NC(=O)c1cccc(CC#N)c1)c1ccccc1NS(C)(=O)=O,13 +626,CC(NS(=O)(=O)c1ccc(Br)cc1)C(=O)Nc1ccccc1Sc1ccccc1,6 +627,CC(Nc1cc(Oc2ccccc2)ccc1)C1(O)CCOCC1,13 +628,CC(Nc1ccc(Br)cc1)C(=O)N/N=C/c1c[nH]c2ccccc12,16 +629,CC(O)(CNC(=O)C1(c2ccccc2)CCOCC1)c1cccs1,21 +630,CC(O)(CNC(=O)CCCc1ccccc1)Cc1ccco1,10 +631,CC(O)(CNC(=O)NCCCc1ccccc1)Cc1ccsc1,26 +632,CC(O)(CNCc1cnc(C2CCCO2)s1)c1ccc(F)cc1,13 +633,CC(O)(Cn1cc(C(F)(F)F)ccc1=O)C(=O)O,16 +634,CC(O)(c1ccccc1)C(Cc1ccc(Cl)cc1)n1cncn1,12 +635,CC(O)C(=O)N1CCN(C(C)(CO)c2ccc(Br)cc2)CC1,5 +636,CC(O)C(O)(C(=O)OCc1ccccc1NC(=O)CCC(=O)O)C(C)O,15 +637,CC(O)CN(CCN(CC(C)O)CC(C)O)CC(C)O,7 +638,CC(OC(=O)c1ccc2ccccc2n1)C(=O)c1ccccc1,13 +639,CC(Oc1cc(F)ccc1)C(=O)N1CCC(N2CCN(C(C)C)CC2)CC1,8 +640,CC(Oc1ccccc1)C(=O)N1CCc2c(nc3cc(-c4ccccc4)[nH]n3c2=O)C1,13 +641,CC(Oc1ccccc1)C(=O)NCC1(c2cccs2)CCOCC1,8 +642,CC(Oc1ccccc1)C(=O)Nc1nnc(CC(C)(C)C)s1,13 +643,CC(Sc1nc(=O)cc(-c2ccccc2)[nH]1)c1ccccc1,13 +644,CC(c1c(F)ccc(F)c1)N(C)S(=O)(=O)c1cc2c(cc1)[nH]c(=O)[nH]c2=O,8 +645,CC(c1cc(F)c(F)cc1)N(C)C(=O)c1cn(Cc2cc(F)ccc2)nn1,5 +646,CC(c1ccc(-c2cn3ncc(-c4ccc(S(N)(=O)=O)c5ccccc45)c3nc2)cc1)N1CCCC1,5 +647,CC(c1ccccc1)C1CC(=O)N(c2ccc(Cl)c(Cl)c2)C1=O,4 +648,CC(c1ccccc1F)N1CCC(C(=O)Nc2cc3c(cc2)OCO3)CC1,17 +649,CC(c1ccncc1)N(C)C(=O)c1nn(C(C)C)cc1,8 +650,CC(c1nc2ccccc2s1)N1CCN(CCC(=O)O)CC1,8 +651,CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1cc2c(cc1)[nH]nc2)c1c(Cl)cc(F)cc1,12 +652,CC/C(=C(/c1ccc(O)cc1)c1ccc(OCCNC)cc1)c1ccccc1,5 +653,CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCNC)cc1)c1ccccc1,15 +654,CC/C(=N/NC(=O)c1c(-c2ccccc2)noc1C)c1ccc(C)o1,20 +655,CC/C(=N/NC(=O)c1csc2c1CCCC2)c1ccc(C)o1,13 +656,CC/C=C/C(O)C(O)C1=C(C)C(=O)C2(O1)C(=O)NC(OC)(C(=O)c1ccccc1)C2O,3 +657,CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC(O)COC1OC(CO)C(O)C(O)C1O,10 +658,CC/C=C\CC1C(=O)C=CC1(CCCCCCCC(=O)O)OC(C)=O,5 +659,CC/C=C\[C@H](O)[C@H](O)C1=C(C)C(=O)[C@]2(O1)C(=O)N[C@@](OC)(C(=O)c1ccccc1)[C@@H]2O,5 +660,CC1(C(=O)O)CCC(C(=O)N2CCc3ccccc32)C1(C)C,13 +661,CC1(C)C(/C=C/C=C/C=C/C=C2\N(CCCCS(=O)(=O)O)c3c(c4ccccc4cc3)C2(C)C)=[N+](CCCCS(=O)(=O)[O-])c2c1c1ccccc1cc2,10 +662,CC1(C)C(=O)NCCN1C(=O)c1ccc(C(=O)c2ccccc2)cc1,5 +663,CC1(C)C(C(=O)N2CCC(C(=O)O)CC2)C1(C)C,16 +664,CC1(C)C(C(=O)NCC2CCN(S(C)(=O)=O)C2)C1(C)C,21 +665,CC1(C)C(C(=O)Nc2ccc(S(=O)(=O)c3ccc(NC(=O)C4C(C)(C)C4(C)C)cc3)cc2)C1(C)C,25 +666,CC1(C)C(C(F)(F)F)CCN1C(=O)c1cc(C(=O)O)ncc1,21 +667,CC1(C)C(O)CC[C@@]2(C)C1CC[C@](C)(O)C2COc1ccc2ccc(=O)oc2c1,28 +668,CC1(C)CC(=O)C2=C(C1)Nc1ccccc1NC2c1ccccn1,27 +669,CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1cc2ccccc2[nH]c1=O,5 +670,CC1(C)CC(=O)C=C(NCCN2CCN(C(=O)Cc3ccc(Cl)cc3)CC2)C1,15 +671,CC1(C)CC(=O)C=C(NNC(=O)c2ccc(C(C)(C)C)cc2)C1,14 +672,CC1(C)CC(=O)C=C(Nc2cc3c(cc2)-c2ccccc2C3)C1,10 +673,CC1(C)CC(=O)c2c(-c3cnccc3)n(-c3ccccc3)nc2C1,6 +674,CC1(C)CC(=O)c2c(nn(-c3ccccc3)c2-c2cccnc2)C1,6 +675,CC1(C)CC(C(=O)NCc2coc3ccccc23)C1,5 +676,CC1(C)CC(NC(=O)C(C)(C)Oc2ccc(Cl)cc2)CC(C)(C)N1,8 +677,CC1(C)CC(NC(=O)C2CC(C(=O)O)=NN2c2ccccc2)CCO1,5 +678,CC1(C)CC(NC(=O)C2CC3CCCC(C2)C3=O)CC(C)(C)N1,13 +679,CC1(C)CC(NC(=O)CCc2nc(-c3cccs3)no2)c2c(cc(F)cc2)O1,16 +680,CC1(C)CC(NC(=O)Cn2ccc(C(F)(F)F)n2)C(C)(C)O1,13 +681,CC1(C)CC(NC(=O)NC2CCOC(C3CC3)C2)c2ccccc21,17 +682,CC1(C)CC(NC(=O)NCC2(c3ccc(F)cc3)CC2)CCO1,19 +683,CC1(C)CC(c2nc(-c3ncn[nH]3)no2)c2ccccc2O1,13 +684,CC1(C)CC2C3=CCC4[C@@]5(C)CC[C@H](OC6OCC(O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(C)(C)C5CC[C@@]4(C)[C@]3(C)C[C@H](O)[C@@]2(CO)[C@H](OC(=O)c2ccccc2)C1,5 +685,CC1(C)CC2CC(C)(CN2S(=O)(=O)c2cccc(N)c2)C1,16 +686,CC1(C)CCC(=O)c2c1n(Cc1ccccc1)c1ccccc21,8 +687,CC1(C)CCC(C)(C)c2c1cc(/C=C/c1ccc(C(=O)O)cc1)c(Cn1cccn1)c2,8 +688,CC1(C)CCC(NC(=O)c2ccnn2C2CCCC2)(C(N)=O)CC1,16 +689,CC1(C)CCC2(C(=O)OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1O,2 +690,CC1(C)CCCCC1NCc1csc(-c2cc(C(=O)O)ccc2)n1,10 +691,CC1(C)CCN(S(=O)(=O)N2CCOC(C)(C)C2)C(C(=O)O)C1,13 +692,CC1(C)CC[C@]2(C(=O)O)CCC3=C(CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(C(=O)O)[C@@H]5CC[C@@]34C)[C@@H]2C1,8 +693,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1,22 +694,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5CC[C@]43C)[C@@H]2[C@@H]1O,8 +695,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5[C@H](O)C[C@]43C)[C@@H]2C1,5 +696,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@](C)(CO)C5CC[C@]43C)[C@@H]2[C@@H]1O,9 +697,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)c6ccccc6C(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,21 +698,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,20 +699,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2[C@@H]1O,10 +700,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5[C@H](O)C[C@]43C)[C@@H]2C1,11 +701,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)C2C1,10 +702,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1,11 +703,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,17 +704,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,7 +705,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1,17 +706,CC1(C)CC[C@]2(C(=O)n3ccnc3)CC[C@]3(C)[C@H](C(=O)C=C4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,8 +707,CC1(C)CC[C@]23CO[C@@]4(CCC5[C@@]6(C)CC[C@H](O[C@@H]7OC[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@@](C)(CO)C6CC[C@@]5(C)[C@]4(C)C[C@H]2OC2OCC(O)C(O)C2O)C3C1,7 +708,CC1(C)CN(C(=O)Cc2ccc(-n3cnnn3)cc2)C[C@]2(C[C@@H]3CC[C@H]2C3)O1,15 +709,CC1(C)CN(C(=O)NCC2=CCCCC2)CCC1O,8 +710,CC1(C)CN(C(=O)OC(C)(C)C)CCN1,5 +711,CC1(C)CN(c2c3c4c(CCC4)sc3ncn2)CCS1(=O)=O,6 +712,CC1(C)CN2C(CSC(=NC3CCCCC3)NC3CCCCC3)=CSC2=N1,5 +713,CC1(C)COC(C(C)(C)c2ccc(Br)cc2)=N1,8 +714,CC1(C)Cc2c(sc(NC(=O)N3CCCCC3)c2C#N)CO1,10 +715,CC1(C)Cc2cccc(OCC(=O)N3CCC4CN(c5ccccn5)CC43)c2O1,8 +716,CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CCl)O1,22 +717,CC1(C)O[C@@H]2[C@@H](CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1,15 +718,CC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1ccc(N)nc1=O,10 +719,CC1(C)O[C@H]2[C@H](n3ccc4c(Cl)ncnc43)O[C@H](CO)[C@@]2(C)O1,5 +720,CC1(C)O[C@H]2[C@H](n3ccc4c3ncnc4Cl)O[C@H](CO)[C@@]2(C)O1,5 +721,CC1(C)Oc2ncnc(N)c2N=C1c1ccc(C23CCC(CC(=O)O)(CC2)CC3)cc1,16 +722,CC1(C)SCCN(S(=O)(=O)c2ccc(OCC#CCO)cc2)[C@H]1C(=O)NO,10 +723,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCN(S(C)(=O)=O)C3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O,29 +724,CC1(C)c2cccc(C(=O)NO)c2CN1c1ncc(C(F)(F)F)nc1,8 +725,CC1(CCOC2OC(CO)C(O)C(O)C2O)CCC23OC2(C1)C(O)CC1C(C)(C(=O)O)CCCC13C,10 +726,CC1(CNC(=O)c2cccc(C(F)(F)F)c2)CCOCC1,27 +727,CC1(O)CCCN(C2CCN(c3ccccc3C(F)(F)F)C2=O)C1,18 +728,CC12CC(CN3CCOC4(CCS(=O)(=Nc5ccccc5)CC4)C3)(CO1)C2,8 +729,CC1=C(C(=O)N2CCN(S(=O)(=O)c3ccc(C(=O)O)cc3)CC2)CCC1,13 +730,CC1=C(C(=O)Nc2cc3c(cc2)[nH]nc3)C(c2ccc(F)cc2)NC(=O)N1,10 +731,CC1=C(C(=O)OC2CCCC2)C(c2cccc(I)c2)NC(=O)N1,13 +732,CC1=C(C(=O)OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)C(C)(C)CCC1,14 +733,CC1=C(C(=O)O[C@@H]2O[C@H](COC3OCC(O)C(O)C3O)[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)CCC1,17 +734,CC1=C(C(=O)c2ccccc2)C(c2ccccc2)NC(=S)N1,10 +735,CC1=C(CCCCC(=O)O)COC1=O,5 +736,CC1=C(CO)C2(C)CCCC(C)(C)C2C(O)C1O,4 +737,CC1=C2C(=O)C=C(CO)[C@@H]2[C@H]2OC(=O)[C@H](C)[C@@H]2[C@@H](O)C1,10 +738,CC1=C2C(O)C(=O)OC(c3cocc3)C2(C)CCC1O,5 +739,CC1=C2C[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]2CC[C@]12O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C,7 +740,CC1=CC(=O)[C@@H](O)[C@]2(C)[C@H]3[C@@H](O)[C@H](O)[C@@]4(CO)OC[C@@]35[C@@H](C[C@@H]12)OC(=O)[C@H](O)[C@]54O,14 +741,CC1=CC2/C=C(\C)CCC(O)C(O)/C=C/C(=O)OC23C(=O)NC(CC(C)C)C3C1C,8 +742,CC1=CC2/C=C(\C)CC[C@@H](O)[C@@H](O)[C@@H]3O[C@@H]3C(=O)[C@]23C(=O)N[C@@H](CC(C)C)[C@@H]3[C@@H]1C,8 +743,CC1=CC2=C(C=O)C(=O)[C@](C)(O)[C@@H](O)C2=CO1,5 +744,CC1=CC2C=C(C)C(C)C3C(CC(C)C)NC(=O)C23C(=O)C=CC(O)C(O)CC1,10 +745,CC1=CC2C=C(C)C(C)C3C(CC(C)C)NC(=O)C23OC(=O)C=CCC(O)CC1,13 +746,CC1=CCC2C(C)(CO)CCCC2(CO)C1CO,9 +747,CC1=C[C@@H]2[C@H]3[C@@H]4O[C@@](C)(CC[C@H]4O)[C@H]3CC(=O)[C@]23C(=O)N[C@@H](CC(C)C)[C@@H]3[C@@H]1C,5 +748,CC1=C[C@H](O)[C@H]2C(C)(C)CCC[C@]2(C)[C@@]1(O)CO,4 +749,CC1=NCCc2c1[nH]c1cc(O)ccc21,10 +750,CC1=NN(C)C(=O)C1CC(=O)O,21 +751,CC1=NN(c2ccccc2)C(=O)C1,23 +752,CC1=NNC(=O)C(CC(=O)Nc2ccc(I)cc2)C1,10 +753,CC1=NNC(=O)C1CCC(=O)O,18 +754,CC1C(C(=O)O)CCN1S(=O)(=O)c1cc2c(cc1)OC(C)(C)C2,13 +755,CC1C(O)C(O)C2C(C(=O)OCCc3ccc(O)cc3)=COC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C12,18 +756,CC1C2=CC(=O)OC2(O)CC2C1C(O)CC1C(C)(CO)CCCC21C,13 +757,CC1CC(=O)C2=C(CCC3(O)C(O)c4c(cccc4O)C(=O)C23O)C1,10 +758,CC1CC(=O)C2C(O)(C1)CC(O)C13OC1c1c(cccc1O)C(=O)C23O,9 +759,CC1CC(=O)C2C(O)(C1)CC(O)C13OC21C(=O)c1c(c(O)ccc1)C3O,33 +760,CC1CC(=O)Nc2ccccc2N1C(=O)Cc1ccc(Cl)cc1,5 +761,CC1CC(=O)c2cnc(N3CCN(Cc4ccccc4)CC3)nc2C1,5 +762,CC1CC(C(=O)N2CCC(C3CCOC3)C2)CC(=O)N1,5 +763,CC1CC(C)C(C(=O)N2CCC3(CNC(=O)C3)C2)O1,8 +764,CC1CC(C)CN(C(=O)C2CCCN(S(C)(=O)=O)C2)C1,8 +765,CC1CC(C)CN(C(=O)C2CCCc3c2nc(NC(=O)c2cc4c(cc2)OCO4)s3)C1,14 +766,CC1CC(C)CN(C(=O)CCCOc2ccc(Cl)cc2Cl)C1,8 +767,CC1CC(C)CN(S(=O)(=O)c2ccc(NC(=O)NCc3cnccc3)cc2)C1,26 +768,CC1CC(C)N(C(=O)C2CCC(C(=O)O)CC2)C1,8 +769,CC1CC(N)CCN1Cc1cc(-c2ccccc2)n[nH]1,8 +770,CC1CC1C(=O)Nc1ccc(C(=O)N=S(C)(C)=O)cc1,10 +771,CC1CC2(O)OC(=O)C3=C2C(CCC3)[C@@]12C[C@@H](c1cocc1)OC2=O,10 +772,CC1CCC(=O)CC(SCC(O)C(=O)O)CCC(=O)O1,15 +773,CC1CCC(N2CC(C(=O)Nc3c(-c4ccccc4)[nH]nc3)CC2=O)CC1,16 +774,CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)C[C@@H](O)[C@@H](O)C(C)(CO)C5CCC43C)C2C1(C)O,10 +775,CC1CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C(=O)O)C(=CCC4C5(C)CCC(OC6OC(C)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1C,10 +776,CC1CCC2(C)C(CC(O)C(O)C23CO3)C1(C)CCC1=CC(=O)OC1O,5 +777,CC1CCC2(C)C(CC(O)C(O)C23CO3)C1(C)CCC1=CC(O)OC1=O,16 +778,CC1CCC2(CO)C(C(=O)O)=CCCC2C1(C)CCC(CO)CCO,20 +779,CC1CCC2(NC1)OC1C(O)C3C4CCC5CC(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CCC5(C)C4CCC3(C)C1C2C,20 +780,CC1CCC2C(C)(C)C(O)CCC2(C)C12Cc1c(O)cc3CN=C(N)c3c1O2,19 +781,CC1CCCCC1CC(=O)N1CCC(C#N)(c2ccccn2)CC1,8 +782,CC1CCCCC1CNC(=O)c1noc2c1CCCC2,8 +783,CC1CCCCN1CC(=O)Nc1cc(NC(=O)c2c(C(F)F)n(C)nc2)c(F)cc1,52 +784,CC1CCCN(C(=O)c2ccc(COc3ccccc3Cl)o2)C1,13 +785,CC1CCCN(CCCNC(=O)c2cccc(CN3C(=O)C4CCCN4C(=O)c4ccccc43)c2)C1,8 +786,CC1CCCN(S(=O)(=O)c2cn(Cc3ccccc3)nc2)C1,16 +787,CC1CCCn2c(CC(=O)O)cnc12,8 +788,CC1CCN(C(=O)CCNS(=O)(=O)c2ccc(Cl)cc2)CC1,14 +789,CC1CCN(C(=O)CN(c2ccccc2Cl)S(C)(=O)=O)CC1,8 +790,CC1CCN(C(=O)CN2CCN(c3ccc4c(c3)OCO4)C2=O)CC1,8 +791,CC1CCN(C(=O)N2C[C@@H](CNC(=O)C3CC3)[C@H](c3cncn3C)C2)CC1,16 +792,CC1CCN(C(=O)c2ccc(C(=O)N3CCC(C)CC3)cc2)CC1,5 +793,CC1CCN(C(=O)c2ccccc2NC(=O)C2CCCCC2)CC1,5 +794,CC1CCN(C2CC(=O)N(c3ccc4c(c3)OCO4)C2=O)CC1,8 +795,CC1CCN(C2CCC(NC(=O)CC3COc4ccccc4O3)CC2)CC1,8 +796,CC1CCN(CC(O)COc2ccc3ccccc3c2)CC1,8 +797,CC1CCN(Cc2nnc(SCC(=O)c3cccs3)o2)CC1,13 +798,CC1CCN(c2c(Cl)c(=O)n(CC(=O)Nc3c(F)c(Cl)ccc3)nc2)CC1,9 +799,CC1CCN(c2ccc(N3CCN(C(=O)c4cccs4)CC3)nn2)CC1,6 +800,CC1CCN(c2nc(Nc3ccccc3)c3cnn(C)c3n2)CC1,14 +801,CC1CCN(c2ncc(CNC(=O)N3CCC(O)CC3)cc2)CC1,8 +802,CC1CC[C@]2(C(=O)O)CC[C@]3(C(=O)O)C(=CCC4[C@@]5(C)CC[C@H](OC6OC(C)C(O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(C)(C)C5CC[C@]43C)C2C1C,12 +803,CC1CCc2c3c(cc(F)c2)c(=O)c(C(=O)O)cn31,5 +804,CC1CCc2c3c(cc(F)c2N2CCC(O)CC2)c(=O)c(C(=O)O)cn31,25 +805,CC1CN(C(=O)CCN2C(=O)c3ccccc3C2=O)CC(C)O1,8 +806,CC1CN(C(=O)CCOc2ccccc2Br)CCN1CCO,8 +807,CC1CN(C(=O)NCc2ccccc2OC2CCCC2)CC(=O)N1C,5 +808,CC1CN(C(=O)NCc2cnc(-n3ccnc3)cc2)CC(c2ccccc2)O1,18 +809,CC1CN(C(=O)N[C@@H](C)c2cc(F)cnc2)CC1N1CCOCC1,5 +810,CC1CN(C(=O)c2c(O)cccc2F)CC2(CCOC2)O1,13 +811,CC1CN(C(=O)c2nn(C)c3c2CCCC3)CC1N1CCOCC1,8 +812,CC1CN(Cc2nc(Cc3ccccc3)no2)CCN1,9 +813,CC1CN(c2nc(-c3ccccc3)no2)CC(=O)N1C,5 +814,CC1CN(c2ncc(NC(=O)c3cnc(N4CCOCC4)cc3)cc2)CC(C)O1,17 +815,CC1CN2CCCC2CN1C(=O)NCc1cc2c(cc1)OCCCO2,5 +816,CC1CN=C2C=C(N3CCN(C(=O)Nc4ccc(C(F)(F)F)cc4)CC3)N=CN21,16 +817,CC1COC2(CCN(c3nc(=O)c4c(s3)c([N+](=O)[O-])cc(C(F)(F)F)c4)CC2)O1,5 +818,CC1COc2ccccc2CN1C(=O)c1csc(C2CC2)n1,8 +819,CC1Cc2ccccc2N1C(=O)C1CCN(C(=O)C(C)(C)C)CC1,8 +820,CC1Cc2ccccc2N1C(=O)C1CCN(C(=O)c2cc(-c3ccncc3)n[nH]2)CC1,20 +821,CC1Cn2nc(C(=O)N3CCC(Cc4ccccc4)CC3)cc2CN1,8 +822,CC1OC(CCO)CC2(O)C(=O)c3c(C(=O)C12O)c(O)ccc3,10 +823,CC1OC(OC2C(C)OC(c3c(O)c(C(=O)CCc4ccc(O)cc4)c(OC4OC(CO)C(O)C4O)cc3O)C(O)C2O)C(O)C(OC(=O)/C=C/c2ccc(O)cc2)C1O,16 +824,CC1OC(OC2C(O)C(COC(=O)/C=C/c3cc(O)c(O)cc3)OC(OCCc3cc(O)c(O)cc3)C2O)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O,10 +825,CC1OC(OC2C(O)C(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(COC7OC(CO)C(O)C(O)C7O)CC(O)C6(C)CCC45C)C3(C)C)OC(C(=O)O)C2O)C(O)C(O)C1OC1OCC(O)C(O)C1O,27 +826,CC1OC(OC2C(OC3C(OC4C(OC5CCC6(C)C(CCC7(C)C6CC=C6C8CC(C)(C(=O)O)CCC8(C)CCC67C)C5(C)CO)OC(C(=O)O)C(O)C4O)OC(C(=O)O)C(O)C3O)OC(C(=O)O)C(O)C2O)C(O)C(O)C1O,11 +827,CC1OC(OC2C(OC3C(O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5[C@@H]7CC(C)(C)C[C@@H](O)[C@]7(C)CC[C@]56C)C4(C)C)OC(C(=O)O)C(O)C3O)OC(CO)C(O)C2O)C(O)C(O)C1O,17 +828,CC1OC(OC2CCC3(C)C(CCC4(C)C3C=CC35OCC6(CCC(C)(C)CC63)CCC45C)C2(C)CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1OC1OC(CO)C(O)C(O)C1O,8 +829,CC1OC(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(C(=O)OC5OC(CO)C(O)C(O)C5O)CCC34C(=O)O)C2(C)C)C(O)C(O)C1O,16 +830,CC1OC(O[C@H]2CC[C@@]3(C)C(CC[C@]4(C)C3CC=C3C5CC(C)(C)CC[C@]5(C(=O)OC5OC(CO)C(OC6OCC(OC7OCC(O)C(O)C7O)C(O)C6O)C(O)C5O)CC[C@]34C)C2(C)C)C(O)C(O)C1OC1OC(CO)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O,5 +831,CC1OC(Oc2c(C3OC(CO)C(O)C(O)C3O)c3c(c(O)c2)c(=O)cc(-c2ccc(O)cc2)o3)C(O)C(O)C1O,16 +832,CC1OC(Oc2cc(O)c3c(=O)c(OC4OCC(O)C(O)C4O)c(-c4ccc(O)cc4)oc3c2)C(O)C(O)C1O,10 +833,CC1OC(Oc2ccc(-c3cc(=O)c4c(O)cc(OC5OC(CO)C(O)C(O)C5O)cc4o3)cc2)C(O)C(O)C1O,17 +834,CC1OCCN(Cc2nc3c(c4c(CCC4)s3)c(=O)[nH]2)C1C,8 +835,CC1SC(N/N=C/c2cc(Br)ccc2)=NC1=O,8 +836,CC1SC(N/N=C/c2cccc(Br)c2)=NC1=O,5 +837,CC1c2cc3c(cc2C2(CCCC2)CN1C(=O)Nc1cc(C(N)=O)c(F)cc1)OCCO3,26 +838,CCC(=O)N1CCCc2ccc(NC(=O)c3ccccc3C(F)(F)F)cc21,28 +839,CCC(=O)N1CCN(c2nc3c(CC(C(=O)N4CCC(C)CC4)CC3)s2)CC1,8 +840,CCC(=O)N1CCN(c2nc3c(s2)CC(C(=O)N2CCC(C)CC2)CC3)CC1,8 +841,CCC(=O)N1CCc2c(C(=O)N3CCN(c4ccccc4OC)CC3)cccc21,5 +842,CCC(=O)NC(C)C(=O)Nc1cccc(-c2n[nH]c(=O)[nH]2)c1,23 +843,CCC(=O)NC/C=C1/CCc2ccc3c(c21)CCO3,5 +844,CCC(=O)NCCC1CCc2ccc3c(c21)CCO3,5 +845,CCC(=O)NCC[C@@H]1CCc2c1c1c(cc2)OCC1,16 +846,CCC(=O)NNC(=O)c1ccc(-n2nnnc2C2(Nc3ccccc3)CCCCC2)cc1,13 +847,CCC(=O)Nc1ccc(/C(C)=N/NC(=O)c2ccc(C)s2)cc1,10 +848,CCC(=O)Nc1ccc(C(=O)N/N=C/c2sccc2C)cc1,16 +849,CCC(=O)Nc1ccc(OC(=O)c2ccccc2Br)cc1,5 +850,CCC(=O)Nc1nc2ccc(NC(=O)c3cccnc3)cc2s1,16 +851,CCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,29 +852,CCC(=O)c1ccc(OCc2nc(N)nc(N3CCOCC3)n2)cc1,8 +853,CCC(C(=O)N1CCN(c2nccs2)C(=O)C1)c1ccccc1,8 +854,CCC(C(=O)N1CCc2c(cnc3cc(C)nn23)C1)c1ccccc1,8 +855,CCC(C(=O)NC1CCc2nc(N(C)C)ncc2C1)c1ccccc1,8 +856,CCC(C(=O)NCCC(O)c1cc(C)oc1C)c1ccccc1,5 +857,CCC(C(=O)NCc1cc(-c2ccccn2)nn1C)c1ccccc1,8 +858,CCC(C(=O)NCc1cc(C)nc(N2CCCC2)n1)c1ccccc1,8 +859,CCC(C(=O)NCc1cccs1)N1C(=O)CCCc2ccccc21,5 +860,CCC(C(=O)NCc1nccc(N2CCCCC2)n1)c1ccccc1,8 +861,CCC(C(=O)Nc1sc2c(c1C(N)=O)CCCC2)c1ccccc1,13 +862,CCC(C(=O)O)N(C)C(=O)CC1CC2CCC1C2,10 +863,CCC(C(=O)O)N(C)C(=O)c1c(Cl)cc(C)cc1,9 +864,CCC(C(=O)O)n1cc(C)cn1,9 +865,CCC(C(=O)O)n1ccc(C)n1,8 +866,CCC(C(=O)O)n1cccn1,12 +867,CCC(C(=O)O)n1nccc1C,8 +868,CCC(C(=O)OC)n1cnc2c(nnn2-c2ccccc2)c1=O,8 +869,CCC(C)(C#N)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,5 +870,CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1cc(OC)c(OC)cc1)c1cc(N)ccc1,9 +871,CCC(C)(C)N=C(NC#N)Nc1cnccc1,15 +872,CCC(C)(CNS(=O)(=O)c1c(F)cc(F)cc1)C(=O)O,8 +873,CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2=CN1CCCC(=O)O,13 +874,CCC(C)C(=O)C(=O)O,4 +875,CCC(C)C(=O)Oc1c(C2(COC(=O)C(C)C)CO2)ccc(C)c1,10 +876,CCC(C)C(CC(O)CC(=O)O)OC(=O)CC(O)CC(OC1OC(CO)C(O)C1O)C(C)CC,18 +877,CCC(C)C(CO)NC(=O)Cn1ccc2c(cnc3ccnn32)c1=O,36 +878,CCC(C)C(NC(=O)NCc1ccccc1)c1nc2ccccc2[nH]1,21 +879,CCC(C)C(NC(=O)OC(C)(C)C)c1nnc(S(=O)(=O)Cc2c(F)cccc2Cl)o1,16 +880,CCC(C)C(NC(=O)c1cc2c(cc1)nc(-n1cccc1)s2)C(=O)O,13 +881,CCC(C)C1NC(=O)C2CCCN2C(=O)C(C(C)C)NC(=O)c2ccccc2NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(C)NC(=O)C(C(C)O)NC1=O,18 +882,CCC(C)CCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O,7 +883,CCC(C)N(CC(=O)O)C(=O)c1ccc(F)cc1,13 +884,CCC(C)NC(=O)CCCn1nc(-c2cccs2)ccc1=O,8 +885,CCC(C)NC(=O)CCn1c(=O)c2ccccc2n2c(=O)n(Cc3cccc(OC)c3)nc12,7 +886,CCC(C)NC(=O)Cn1cnc2c(sc3nc(C)cc(C)c32)c1=O,5 +887,CCC(C)NC(=O)c1ccc(Cn2nc(C)c(S(=O)(=O)N(C)C)c2C)cc1,10 +888,CCC(C)NCc1cc(Cl)c(OCc2cccs2)c(OC)c1,8 +889,CCC(C)OC(=O)c1c(N)n(C2CCCCC2)c2nc3ccccc3nc12,16 +890,CCC(C)Oc1ccc(OCCSc2nc3ccccc3[nH]2)cc1,21 +891,CCC(C)[C@@H](CO)NC(=O)C1CCN(c2nn3nnnc3cc2)CC1,19 +892,CCC(C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@@H](OC)[C@H](NC)[C@@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2,11 +893,CCC(C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2,13 +894,CCC(C)n1ccc(C(=O)O)n1,16 +895,CCC(C)n1nccc1C(=O)O,8 +896,CCC(C)n1nnc2cc(S(=O)(=O)N(C)CC(=O)NCCc3c[nH]c4ccccc34)ccc21,18 +897,CCC(CC)(CNC(=O)c1nn2cccnc2n1)C(=O)O,18 +898,CCC(CC)C(=O)NCCNc1ccc(Nc2cccc(C)n2)nn1,22 +899,CCC(CC)C(=O)NCCNc1nnc(Nc2cccc(C)n2)cc1,23 +900,CCC(CC)C(=O)Nc1nc2ccccc2n1CCc1ccccn1,12 +901,CCC(CC)n1nccc1C(=O)NC(C(=O)OC)c1cc(O)ccc1,26 +902,CCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C,16 +903,CCC(NC(=O)N1C2CCC1C(CO)C2)c1ccc(Cl)cc1,24 +904,CCC(NC(=O)c1ccc(CNC(=O)C2CCCO2)cc1)C(=O)O,5 +905,CCC(O)CC1CCC(C(C)C(=O)OC(C)CC2CCC(C(C)C(=O)OC(C)CC3CCC(C(C)C(=O)OC(C)CC4CCC(C(C)C(=O)O)O4)O3)O2)O1,26 +906,CCC(O)CCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,3 +907,CCC1(C(=O)O)CCN(S(=O)(=O)c2cnc[nH]2)C1,13 +908,CCC1(C)COCCN1C(=O)c1ccc(-n2cnnc2)cc1,6 +909,CCC1(C)COCCN1C(=O)c1nccc(-n2cccn2)c1,8 +910,CCC1(CC)CN(C(=O)c2nn(C)c(=O)cc2)c2ccccc21,8 +911,CCC1(CC)NC(=O)N(CC(=O)N(C)C(C)c2cc3ccccc3o2)C1=O,5 +912,CCC1(CC)NC(=O)N(CC(=O)N2CCc3c(cc(O)cc3)C2)C1=O,20 +913,CCC1(O)CCN(C(=O)NCc2cc(Cl)ccc2)C1,15 +914,CCC1C(=O)NCCN1C(=O)c1ccc(Br)o1,10 +915,CCC1C(=O)NCCN1S(=O)(=O)c1cc2c(cc1)nc(C)s2,5 +916,CCC1CCCN(C(=O)CCc2cc(OC)no2)CC1,8 +917,CCC1CN(C(=O)c2c(F)cc(O)cc2)CCO1,13 +918,CCC1CN(C)CCCN1S(=O)(=O)c1nc(C)c(C)s1,8 +919,CCC1OC(=O)C(C)CC(C)C(=O)/C(C)=C/C(C)C(=O)/C=C/C1(C)O,10 +920,CCC=CCC1=C(CCCCC(CCC(=O)O)OC(C)=O)CCC1=O,8 +921,CCCC(=O)N1CCc2c(-c3ccc(OC)cc3)cccc2[C@H]1C,8 +922,CCCC(=O)NC(=S)Nc1cccc(-c2nc3ncccc3o2)c1,10 +923,CCCC(=O)NCC(=O)Nc1c(C)nc(N2CCN(C)CC2)nc1C,29 +924,CCCC(=O)Nc1ccc(NC(=O)c2ccc3nsnc3c2)cc1,16 +925,CCCC(=O)Nc1nc2c(cc(NC(=O)c3ccccc3F)cc2)s1,12 +926,CCCC(=O)OC[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2c1cc(C)c(C)c2)OC(=O)CCC,34 +927,CCCC(=O)OC[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C)cc21)OC(=O)CCC,26 +928,CCCC(NC(=O)/C(C#N)=C/c1c(Cl)ccc(Cl)n1)c1ccc(OCCN2CCOCC2)cc1,8 +929,CCCC(NC(=O)Cc1ccc(-n2cnnn2)cc1)C(=O)Nc1cc(N2CCCC2)ccc1,31 +930,CCCC/C(=N\NC(=S)Nc1cccc(C)c1)c1ccccc1,5 +931,CCCC/C=C\CCCCCc1cc(=O)c2ccccc2n1C,6 +932,CCCC12CN(C(=O)c3ccccc3Cl)CC(C)(CN(C(=O)c3ccccc3Cl)C1)C2=O,5 +933,CCCC1COC(Cn2cncn2)(c2c(Cl)cc(Cl)cc2)O1,5 +934,CCCCC(=O)NC(=O)NC(=O)c1c(N)n(-c2ccccc2)nc1C,13 +935,CCCCC(CC)CNC(=O)CCn1c(=O)[nH]c2ccccc2c1=O,16 +936,CCCCC(CC)CNC(=O)c1c(-c2ccccc2)noc1C,5 +937,CCCCC(CC)CNC(=O)c1cc2ccccc2c(=O)o1,13 +938,CCCCC(NC(=O)C(C)Oc1c(C)c2c(cc1)c(CCC)cc(=O)o2)C(=O)O,14 +939,CCCCC(NC(=O)c1cc2c(OC)ccc(OC)c2[nH]1)C(=O)O,9 +940,CCCCC1CCC(C(=O)N(Cc2ccc(OC)cc2)C2CCS(=O)(=O)C2)CC1,9 +941,CCCCCC(=O)OC1C=C2C(=O)OCC2(O)C2(C)CCC(O)C(C)(C)C12,18 +942,CCCCCC(=O)OC1C=C2COC(=O)C2(O)C2(C)C(O)CCC(C)(C)C12,17 +943,CCCCCC(C)OC(=O)COc1c2ncccc2c(Cl)cc1,12 +944,CCCCCC/C=C\CCCCCCCc1c(C(=O)O)c(O)ccc1,8 +945,CCCCCCC1OC23OC1CCC2CCC(O)C3O,12 +946,CCCCCCCC(=O)C(C)NC(=O)CCC(=O)O,15 +947,CCCCCCCC(=O)c1cc(OC)c(OC)c(OC)c1CC(=O)OCC,5 +948,CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O,2 +949,CCCCCCCCCCCCCCCC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,6 +950,CCCCCCCCCCCCCCCCC(C(=O)O)C(O)(CC(=O)O)C(=O)O,8 +951,CCCCCCCCCCCCCCCCCCN(CCO)CCO,4 +952,CCCCCCCCCCCCCCCC[N+](C)(C)CCN(Cc1ccc(OC)cc1)c1ncccn1,16 +953,CCCCCCCCCCCCCCCC[n+]1ccccc1,29 +954,CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO,5 +955,CCCCCCCCCCCC[N+](C)(C)Cc1ccccc1,8 +956,CCCCCCCCCC[C@H](C(=O)O)[C@@](O)(CCC(=O)OC)C(=O)O,5 +957,CCCCCCCCC[n+]1c2cc(N(C)C)ccc2cc2ccc(N(C)C)cc21,5 +958,CCCCCCCCCc1cc(=O)c2ccccc2n1C,6 +959,CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC,5 +960,CCCCCCCc1[nH]c2ccccc2c(=O)c1O,12 +961,CCCCCCCc1cc(=O)c2ccccc2n1O,10 +962,CCCCCCNC(N)=NCc1ccccc1,5 +963,CCCCCCNc1nc(Cl)nc(NC(C)(C)CO)n1,8 +964,CCCCCCNc1nc(NC(C)(C)CO)nc(Cl)n1,8 +965,CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O,34 +966,CCCCCOc1ccc(-c2cc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)C5[C@@H](O)[C@@H](C)CN5C(=O)C([C@H](O)CC(N)=O)NC(=O)C([C@H](O)[C@@H](O)c5cc(OS(=O)(=O)O)c(O)cc5)NC(=O)C5C[C@@H](O)CN5C(=O)C([C@@H](C)O)NC4=O)cc3)no2)cc1,19 +967,CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O,45 +968,CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O,8 +969,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3c(C[C@H]2C[C@H]1O)c(OCC(=O)O)ccc3,106 +970,CCCCC[C@H](OC)c1c(O)cc2C(=O)c3c(C(=O)c2c1O)c(O)cc(O)c3,4 +971,CCCCCc1c(C)[nH]c(SCc2ccccc2Cl)nc1=O,10 +972,CCCCCc1cc2cc(O)cc(Oc3c(CCCCC)cc(O)cc3O)c2c(=O)o1,16 +973,CCCCCn1nc(C)c(/C=N/NC(=O)CC2NCCNC2=O)c1C,13 +974,CCCCN(CC)C(=O)C1CCCN(c2nc3cccnc3s2)C1,5 +975,CCCCN(CC)c1c2cc(Br)ccc2ncn1,5 +976,CCCCN(CC)c1ncnc2ccc(Br)cc12,8 +977,CCCCN(CCCC)C(=O)C1CCCN1S(=O)(=O)c1cccc2nsnc12,8 +978,CCCCN(CCCC)C(=O)c1cc2ccccc2c(=O)o1,13 +979,CCCCN(c1ccccc1C(=O)O)S(=O)(=O)c1cccc2cccnc12,16 +980,CCCCN1CCC(N(Cc2ccccc2)C(=O)Nc2cc(Cl)c(Cl)cc2)CC1,21 +981,CCCCN1CN(c2ccc(C)cc2)c2ncccc2S1(=O)=O,8 +982,CCCCNC(=S)Nc1sc2c(c1C(=O)OC)CCC2,13 +983,CCCCNS(=O)(=O)c1ccc(Br)c(OCC)c1,3 +984,CCCCNc1c(S(=O)(=O)NCCc2c[nH]nc2)ccc(C#N)c1,13 +985,CCCCNc1nc(SCC(=O)NC(C)CC)nc2ccccc12,16 +986,CCCCOc1c2cn[nH]c2ncc1C(=O)c1c(F)cc(C)cc1F,8 +987,CCCCOc1cc(C)c(C)cc1S(=O)(=O)NCc1ccco1,5 +988,CCCCOc1ccc(-c2ccc(=O)n(Cc3nc(-c4ccccc4Br)no3)n2)cc1,8 +989,CCCCOc1ccc(S(=O)(=O)NCC2CCCO2)cc1C,8 +990,CCCCOc1cccc(C(=O)NC(=S)NC2=NCCS2)c1,5 +991,CCCCOc1cccc(C(=O)NC(=S)Nc2ccc(C)cc2)c1,5 +992,CCCCS(=O)(=O)N1CCC(c2nnc(CC)s2)CC1,8 +993,CCCCS(=O)(=O)N1CCN(Cc2nc3ccccc3[nH]2)CC1,19 +994,CCCCS(=O)(=O)NCCn1nc(-c2ccccn2)cc1C1CC1,17 +995,CCCCSc1nc(=O)c(I)c(C)[nH]1,30 +996,CCCCSc1nc2sc(C(=O)OCC)c(C)c2c(=O)[nH]1,5 +997,CCCC[C@@H](O)[C@@H]1OC(=O)C(C)=C1C(=O)O,5 +998,CCCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NC1CC1,47 +999,CCCCc1c(C(=O)c2ccc(OCCCN(CCCC)CCCC)cc2)c2c(ccc(NS(C)(=O)=O)c2)o1,56 +1000,CCCCc1cc(=O)oc2c1ccc(OC(C)C(=O)N[C@@H](CCC(=O)O)C(=O)O)c2C,13 +1001,CCCCc1cc(C)c(N=CNO)cc1,8 +1002,CCCCc1ccc(-c2c(C#N)c(N)nc3c2CCCCC3)s1,6 +1003,CCCCc1ccc(-n2nc3cc(N)c(Cl)cc3n2)cc1,5 +1004,CCCCc1ccc(NC(=S)NCCCN2CCOCC2)cc1,18 +1005,CCCCc1nc(C)c(CC(=S)N(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1,26 +1006,CCCCc1nnc2sc(COc3ccc(C)c(C)c3)nn12,8 +1007,CCCCn1c(=O)c(C(=O)c2nn[nH]n2)c(O)c2ccccc21,13 +1008,CCCCn1nnc(NC(=S)NC(=O)c2cccs2)n1,13 +1009,CCCN(C(=O)c1ccccc1NC(=O)[C@H]1CCCC(=O)N1)C(C)C,8 +1010,CCCN(C(=O)c1cn2cnnc2cc1)C1CCc2ccccc2C1,13 +1011,CCCN(C)S(=O)(=O)c1cc(-c2nc(C)cs2)n(CC(=O)N2CCCCC2)c1,8 +1012,CCCN(CC(=O)O)S(=O)(=O)c1cc(F)c(OC)cc1,8 +1013,CCCN(CCC)C(=O)c1ccc(NC(=O)c2c(COC)ncs2)cc1,13 +1014,CCCN(CCC)c1cc(C)nc2c(-c3cnc(N(C)C)cc3C)c(C)nn12,6 +1015,CCCN(Cc1ccsc1)S(=O)(=O)c1cccc2cccnc12,8 +1016,CCCN1C(=O)CCc2cc(NC(=O)c3cccs3)ccc21,10 +1017,CCCN1CCN(C(=O)Cc2cccn2-c2ccc(F)cc2)CC1,8 +1018,CCCN1CCN(C(=O)c2c(C)n(-c3nccc(-c4nc(C(C)(C)C)no4)c3)nc2)CC1,8 +1019,CCCN1CCN(CCCNc2nc(-c3ccc(Cl)cc3)nc3ccccc23)CC1,5 +1020,CCCN1CCn2cc(C(=O)NCc3ccc(Br)cc3)nc2C1,5 +1021,CCCNC(=O)C1CCCN(C(=O)c2csnc2C)C1,13 +1022,CCCNC(=O)C1CCCN(c2nc(C(F)(F)F)ns2)C1,23 +1023,CCCNC(=O)c1cccc(COc2ccc3ccccc3c2)c1,12 +1024,CCCNC(C)C(=O)Nc1c(C(=O)OC)scc1C,16 +1025,CCCNS(=O)(=O)Nc1c(-c2ccc(Br)cc2)c(OCCOc2ncc(Br)cn2)ncn1,23 +1026,CCCNS(=O)(=O)Nc1ncnc(Cl)c1-c1ccc(Br)cc1,8 +1027,CCCNS(=O)(=O)c1csc(C(=O)O)c1,5 +1028,CCCNc1cc(N2CCC(CCC(=O)NC3CCN(Cc4ccccc4)CC3)CC2)ncn1,15 +1029,CCCNc1cc(N2CCC(CCC(=O)NCCN3CCc4ccccc4C3)CC2)ncn1,13 +1030,CCCOC(=O)c1c(NC(=O)CCc2ccc(OC)cc2)sc2c1CCCC2,8 +1031,CCCOC(=O)c1ccc(O)cc1,5 +1032,CCCOc1c(C(=O)N2CC(n3nc(C)nc3C)C2)cc(Cl)cc1,8 +1033,CCCOc1ccc(Br)cc1C(=O)N1CCOCC1,8 +1034,CCCOc1ccc(CCC(=O)NC(Cn2nccn2)C(C)C)cc1,5 +1035,CCCOc1ccc(CCc2nc3c(ccc(-c4c(C)onc4C)c3)n2CCN2CCOCC2)cc1,5 +1036,CCCOc1ccc(CNC(=O)C2CC(=O)N(c3ccc(OC)cc3)C2)cc1,19 +1037,CCCOc1cccc(C(=O)NCCNC(=O)c2ccco2)c1,26 +1038,CCCOc1cn(-c2ccccc2)nc1C(=O)Nc1cc(C)nn1C(C)(C)C,8 +1039,CCCOc1nc2ccccc2nc1N1CCCC(C(=O)NC2CCCCC2C)C1,8 +1040,CCCOc1nn(CCC)cc1C(=O)N1CCN(Cc2ccccc2)CC1,8 +1041,CCCS(=O)(=O)N1CCC(C(=O)NC2CCCCC2C)CC1,10 +1042,CCCS(=O)(=O)N1CCN(C(=O)CC(C)(C)CC(=O)O)CC1,18 +1043,CCCS(=O)(=O)Nc1c(F)c(C(=O)c2c[nH]c3c2cc(-c2ccc(Cl)cc2)cn3)c(F)cc1,32 +1044,CCCS(=O)(=O)c1c(C(=O)N/N=C/c2ccccc2)n2cccc(C)c2c1S(=O)(=O)CCC,10 +1045,CCCS(=O)(=O)c1nc2c(cc(NS(=O)(=O)Cc3c(C)ccc(C)c3)cc2)s1,8 +1046,CCCS(=O)(=O)c1nc2ccc(NS(=O)(=O)c3cc(C)c(C)cc3C)cc2s1,10 +1047,CCCS(=O)(=O)c1nc2ccccc2n1Cc1ccccc1F,8 +1048,CCCSc1c(C(=O)NC2CCCCC2)ccc(N2CCC[C@@H](CC(=O)O)C2)n1,15 +1049,CCCSc1ncc(Br)c(C(=O)NC(CCSC)C(=O)Nc2ccc(C)cc2)n1,13 +1050,CCCSc1ncc(Br)c(C(=O)NC(CCSC)C(=O)Nc2cccc(C)c2)n1,13 +1051,CCC[C@@H](O)[C@H](O)c1cc(OC)cc(=O)o1,9 +1052,CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1nccnc1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1,24 +1053,CCCc1c(C(=O)NCc2ccco2)nnn1-c1ccc(Cl)cc1,5 +1054,CCCc1c(C)nc2ncnn2c1N1CCN(c2ccccn2)CC1,8 +1055,CCCc1c(C)nc2ncnn2c1SCC(=O)Nc1ccccn1,8 +1056,CCCc1c(SCC(=O)Nc2ccccn2)n2ncnc2nc1C,5 +1057,CCCc1cc(=O)nc(SCc2nc3ccccc3n2C)[nH]1,32 +1058,CCCc1cc(=O)oc2c1ccc(OC(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)c2,16 +1059,CCCc1cc(=O)oc2c1ccc(OC(C)C(=O)N[C@H](C(=O)O)[C@H](C)CC)c2C,9 +1060,CCCc1cc(=O)oc2c1ccc(OCC(=O)N[C@@H](CC(=O)O)C(=O)O)c2C,13 +1061,CCCc1cc(=O)oc2c1ccc(OCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)c2C,13 +1062,CCCc1cc(N2CCN(C(=O)C3CCC3)CC2)nc2nnc(C)n12,11 +1063,CCCc1cc(NC(C)CC)n2c(nc3ccccc32)c1C#N,15 +1064,CCCc1cc2c(cc1NC(=O)CC1CC3CCC1C3)OCO2,5 +1065,CCCc1ccc(C(=O)N2CCN(c3cnsn3)CC2)cc1,8 +1066,CCCc1ccc(S(=O)(=O)N2CCC(n3cnc4c(C)cccc4c3=O)CC2)cc1,5 +1067,CCCc1ccc(S(=O)(=O)N2CCCN(C3CCN(CC4CC4)C3=O)CC2)cc1,8 +1068,CCCc1cnc2c(c1SCC(=O)Nc1cc3c(cc1)OCCO3)c(=O)n(C)c(=O)n2C,15 +1069,CCCc1cnc2c(c1SCC(=O)Nc1ccc3c(c1)OCCO3)c(=O)n(C)c(=O)n2C,16 +1070,CCCc1nc(-c2c(NC3CCCC3)nc3cc(C)ccc3c2)no1,8 +1071,CCCc1nc(-c2cc3ccc(C)cc3nc2NC2CCCC2)no1,8 +1072,CCCc1nc(-c2nc3c(c(F)ccc3)c(=O)[nH]2)co1,8 +1073,CCCc1nc(C(=O)N2CC(C)Oc3c2cc(OC)cc3)co1,8 +1074,CCCc1nn(C)c(C(=O)Nc2ccc3ccccc3c2)c1Cl,10 +1075,CCCc1nn(C)c(C(=O)Nc2cccc3ccccc23)c1Cl,8 +1076,CCCc1nn2c(c1-c1ccc(OC)c(S(=O)(=O)Nc3ccc(CC)cc3)c1)NC(=O)CCC2=O,12 +1077,CCCc1nnc(NC(=O)c2oc3cc(C)c(C)cc3c2C)s1,10 +1078,CCCn1c(-c2ccc(Br)cc2)nc2c1nc(NCc1ccc(F)cc1)cc2,5 +1079,CCCn1c(=O)c2c(nc(-c3ccc(OCC(=O)Nc4ccc(C#N)cc4)cc3)[nH]2)n(CCC)c1=O,5 +1080,CCCn1c(=O)c2c(nc(-c3cn(Cc4cc(C(F)(F)F)ccc4)nc3)[nH]2)n(CC)c1=O,12 +1081,CCCn1c(=O)c2c(nc(N3CCCC3)s2)n(CC(=O)Nc2c(C)ccc(Cl)c2)c1=O,10 +1082,CCCn1c(C(C)NC(=O)c2ccc(OC)c(OC)c2)nc2ccccc21,8 +1083,CCCn1c(CNCC2(O)CCCCC2)nc2ccccc21,13 +1084,CCCn1c(NC(=O)[C@H]2CCCC(=O)N2)nc2ccccc21,15 +1085,CCCn1cc(C(=O)O)cn1,8 +1086,CCCn1cc(SCC(=O)NCC2CCCO2)c2ccccc21,8 +1087,CCCn1cc(SCC(=O)Nc2cc(C)on2)c2ccccc21,8 +1088,CCCn1ccc2sc(C)c(C(=O)N3CCC4(CC3)OCCO4)c2c1=O,8 +1089,CCCn1ccc2sc(C)c(C(=O)N3CCN(c4ccccn4)CC3)c2c1=O,8 +1090,CCCn1cnc2c1ccc(CNC(=O)c1cc3c(ccc(Cl)c3)[nH]1)c2,16 +1091,CCCn1cnc2cc(CNC(=O)CCC3CCCC3)ccc21,6 +1092,CCCn1cnnc1C1CCN(C(=O)C2(c3ccccc3)CC2)CC1,8 +1093,CCCn1nnnc1NCc1ccccc1OCc1ccc(F)cc1,23 +1094,CCN(C(=O)C12CCC(C)(C(=O)O1)C2(C)C)c1ccccc1,8 +1095,CCN(C(=O)C1CN(c2cc(-n3cncn3)ncn2)C1)c1ccccc1,8 +1096,CCN(C(=O)C1CN(c2ncnc(-n3cncn3)c2)C1)c1ccccc1,8 +1097,CCN(C(=O)Cc1ccc(-c2ccccc2)cc1)c1ccccc1,8 +1098,CCN(C(=O)Cn1ncn(C)c1=O)C1CCN(c2ccccc2)C1=O,8 +1099,CCN(C(=O)Cn1nnnc1C(C)(C)C)C1CCCCC1,8 +1100,CCN(C(=O)c1c(Oc2cncnc2N2CC3(CCN(CC4CCC(NS(=O)(=O)CC)CC4)CC3)C2)ccc(F)c1)C(C)C,7 +1101,CCN(C)C(=O)NCCc1cc(OC)c(OC)cc1,8 +1102,CCN(C)S(=O)(=O)c1csc(C(=O)O)c1,10 +1103,CCN(C=Nc1nc2c(c(-c3ccccc3)c1C#N)CCCC2)CC,5 +1104,CCN(CC)C(=O)C(C)N(C#N)c1nc(N(C)C)nc(N(C)C)n1,17 +1105,CCN(CC)C(=O)CN1CCN(c2nccn2CC)CC1,8 +1106,CCN(CC)C(=O)N[C@H]1C=C2c3c4c(c[nH]c4ccc3)C[C@H]2N(C)C1,8 +1107,CCN(CC)C(=O)c1cccc(NC(=S)NC(=O)C2CC2)c1,10 +1108,CCN(CC)C(=O)c1ccccc1OCCOc1ccccc1,13 +1109,CCN(CC)C(=O)c1cccnc1N1CCNC(c2ccccc2)C1,8 +1110,CCN(CC)CC(=O)N1N=C(c2ccc(OC)cc2)CC1c1cccc(OC)c1OC,8 +1111,CCN(CC)CC(=O)N1N=C(c2cccs2)CC1c1ccco1,12 +1112,CCN(CC)CCCNC(=O)c1c2cccc3-c4ccccc4C(=O)c(c32)nc1,5 +1113,CCN(CC)CCNS(=O)(=O)c1c(C)c(C)cc2nsnc12,16 +1114,CCN(CC)CCNc1nc2c(C)ccc(C)c2s1,8 +1115,CCN(CC)CCOC(=O)C1(c2cc(OC)c(OC)cc2)CCCC1,8 +1116,CCN(CC)CCOC(=O)C1(c2ccc(OC)c(OC)c2)CCCC1,8 +1117,CCN(CC)CCOCCOC(=O)C(CC)(CC)c1ccccc1,16 +1118,CCN(CC)CCn1c(=O)c(Cc2ccc(OC)cc2)nc2ccccc21,8 +1119,CCN(CC)CCn1c(Cc2ccccc2)nc2ccccc21,8 +1120,CCN(CC)S(=O)(=O)c1c(N2CCN(C(C)C)CC2)ccnc1,5 +1121,CCN(CC)S(=O)(=O)c1cnccc1N1CCN(C(C)C)CC1,8 +1122,CCN(CC)c1cc(Cl)nc(Nc2cc(Cl)nc(N)n2)n1,8 +1123,CCN(CC)c1ccc(/C=N/NC(=O)c2ccc(O)cc2)cc1,10 +1124,CCN(CC)c1ccc(C=O)cc1,8 +1125,CCN(CC)c1ncc2CCN(Cc3ccccc3)c2c1C#N,7 +1126,CCN(CC)c1ncc2c(c1C#N)N(Cc1ccccc1)CC2,8 +1127,CCN(CC1CCCO1)C(=O)c1cnc(-c2ccccc2)nc1,8 +1128,CCN(CCN(C)C)c1nc(-c2ccc(OC)cc2)nc2ccccc12,8 +1129,CCN(CCc1cn(-c2cncc(C(=O)O)c2)nn1)C(=O)c1cc(F)cnc1,16 +1130,CCN(C[C@@H](C)O)C(=O)c1cc2c(cc1)scc2,8 +1131,CCN(Cc1cc(OC)c(OC)cc1)C(=O)c1cc2c(cc1)NC(=O)CCC2,8 +1132,CCN(Cc1cc2c(cc1)OCCO2)C(=O)c1cnc2nc[nH]c2c1,13 +1133,CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1,48 +1134,CCN(c1cc(Br)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1,5 +1135,CCN1C(=O)c2cc(NC(=O)NCc3ccc(OC)c(OC)c3)ccc2Oc2ccccc21,18 +1136,CCN1C(=O)c2cccnc2Sc2cc(C(=O)NCc3cccc(F)c3)ccc21,26 +1137,CCN1CC(C(=O)NCc2nc3ccccc3n2C)CC1=O,13 +1138,CCN1CC2(COC)CCC(O)C34C5CC6C(OC)CC(O)(C5C6O)C(C(OC)C23)C14,12 +1139,CCN1CCC(CNc2ncnc3ccccc23)CC1,10 +1140,CCN1CCC(NC(=O)c2cnc(-c3ccccn3)s2)CC1,8 +1141,CCN1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1,37 +1142,CCN1CCCC1CNC(=O)c1nc(CCS(=O)(=O)c2ccc(OC)cc2)no1,17 +1143,CCN1CCN(C(=O)Cn2cnc3ccccc3c2=O)CC1,5 +1144,CCN1CCN(CC#CCOC2CCN(c3nccn(C)c3=O)CC2)CC1,8 +1145,CCN1CCN(CC(O)COc2cccc3ccccc23)CC1,8 +1146,CCN1CCN(CCNC(=O)C2CCc3sc(C(=O)N4CCC(C)CC4)cc3C2)CC1,12 +1147,CCN1CCN(CCNC(=O)Cn2c(=O)n(-c3ccc(F)cc3)c3ncccc32)CC1,14 +1148,CCN1CCN(Cc2c(C(F)(F)F)cc(NC(=O)c3cc(Oc4c5cc(C)[nH]c5ncn4)c(C)cc3)cc2)CC1,10 +1149,CCN1CCN(c2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cn2)C1=O,14 +1150,CCN1CCc2c(cccc2NC(=O)c2cc(C)nc(C3CC3)n2)C1,5 +1151,CCN1CCc2c(cccc2NC(=O)c2ccc(F)c(C)n2)C1,8 +1152,CCN=c1cc2oc3c(cc(C)c(NCC)c3)c(-c3ccccc3C(=O)OCC)c-2cc1C,4 +1153,CCNC(=O)C1CC(C)CCC1C(C)C,14 +1154,CCNC(=O)C1Cc2ccccc2N1C(=O)Nc1cccs1,13 +1155,CCNC(=O)C1Cc2ccccc2N1C(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1,26 +1156,CCNC(=O)CNc1c2c(CC(C)C)csc2nc(C)n1,16 +1157,CCNC(=O)NC1(C(=O)O)CCCC1,26 +1158,CCNC(=O)Nc1nc2c(cc(-c3cnc(C(C)(C)O)nc3)c(F)c2[C@H]2CCCO2)[nH]1,10 +1159,CCNC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2,20 +1160,CCNC(=O)c1cnc(NCc2cc(C(=O)N3CCCCC3)ccc2)cc1,13 +1161,CCNCc1c(O)ccc(Nc2c3ccc(Cl)cc3ncc2)c1,10 +1162,CCNS(=O)(=O)c1cc2c(cc1)CCN2C(=O)Cc1ncc(OC)cc1,17 +1163,CCNc1cc(C)nc(N2CCN(c3nccs3)CC2)n1,8 +1164,CCNc1cc(NCCNC(=O)c2ccc3c(c2)OCO3)nc(C)n1,26 +1165,CCNc1nc(NC(C)(C)C#N)nc(Cl)n1,5 +1166,CCNc1nc(NC(C)C)nc(Cl)n1,8 +1167,CCNc1nc(NC(C)C)nc(SCCOc2ccc(C)cc2)n1,8 +1168,CCNc1nc(NCC)nc(Nc2cc(Cl)c(Cl)cc2)n1,8 +1169,CCOC(=O)/C=C/c1ccc(O)cc1,7 +1170,CCOC(=O)C(C)Oc1ccc2c(c1)oc(=O)c1ccccc12,8 +1171,CCOC(=O)C(CC)Sc1nnc(-c2c[nH]c3ccccc23)n1C,16 +1172,CCOC(=O)C1=C(CC)NC2=C(C(=O)CCC2)C1c1cc2c(cc1Br)OCO2,13 +1173,CCOC(=O)C1=C(N)Oc2c(ccc(O)c2)C1c1c(F)cc(F)cc1,13 +1174,CCOC(=O)C1=C(N)Oc2cc(O)ccc2C1c1ccc(F)cc1F,10 +1175,CCOC(=O)C1=NNC2(c3ccccc3)C(=O)N(c3cc(Br)ccc3)C(=O)C12,5 +1176,CCOC(=O)C1C2NC(=S)N[C@]1(C)Oc1c2cc(Br)cc1,9 +1177,CCOC(=O)C1CCCN1C(=O)c1sc2ccccc2c1Cl,8 +1178,CCOC(=O)C1CCN(C(=O)COC(C)CC)CC1,13 +1179,CCOC(=O)C1CCN(C(c2ccccn2)c2c(O)cc(C)n(CCOC)c2=O)CC1,2 +1180,CCOC(=O)C1CCc2sc3ncnc(NC4CCCC4)c3c21,8 +1181,CCOC(=O)CC(=O)N1CCSC1COc1ccccc1OC,11 +1182,CCOC(=O)CC1=CC(=O)N(CC(=O)NCc2ccc(OC)cc2)c2c(cc(C)c(C)c2)N1,10 +1183,CCOC(=O)CCC(=O)N1CCC(Oc2ccc(C(F)(F)F)cn2)CC1,5 +1184,CCOC(=O)CCC(=O)N1CCN(c2nc3c(C(F)(F)F)cccc3s2)CC1,8 +1185,CCOC(=O)CCC(=O)NCC1CN(c2ccc(C)cc2)C(=O)O1,12 +1186,CCOC(=O)CCNC(=O)NCC1CC(=O)N(c2ccc(OCC)cc2)C1,16 +1187,CCOC(=O)CN1CCC(N2CC(=O)N(c3ccccc3)C2=O)CC1,8 +1188,CCOC(=O)CNC(=O)Cn1c(-c2cccnc2)nc2ccccc21,8 +1189,CCOC(=O)CNc1ncncc1-c1nc(-c2ccccc2F)no1,5 +1190,CCOC(=O)CSc1nnc(-c2cccnc2)n1-c1ccccc1,8 +1191,CCOC(=O)Cc1csc(NC(=S)NC(=O)c2ccccc2Br)n1,13 +1192,CCOC(=O)Cn1nc(-c2cc3c(cc2)OCC(=O)N3C)c2ccccc2c1=O,5 +1193,CCOC(=O)N1CCN(C(=O)CSc2c3c(c(C)nn2)cnn3-c2cc(C)c(C)cc2)CC1,8 +1194,CCOC(=O)N1CCN(C(=O)[C@H](Cc2cc(/C(N)=N/O)ccc2)NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)CC1,16 +1195,CCOC(=O)N1CCN(C(=O)c2cc(=O)c(OCc3cccc(OC)c3)co2)CC1,5 +1196,CCOC(=O)Nc1cc(NCCN(C)C)c2nc(-c3ccccc3)c(-c3ccccc3)nc2n1,5 +1197,CCOC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)/C=C/c1ccc(O)c(O)c1,18 +1198,CCOC(=O)[C@@H]1CCCC[C@H]1NC(=O)OC(C)(C)C,6 +1199,CCOC(=O)[C@@](C)(N)Cc1cc(O)c(O)cc1,13 +1200,CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCCN2CCC[C@@H](C(=O)O)N2C1=O,25 +1201,CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCC(C)C,34 +1202,CCOC(=O)c1c(-c2ccccc2)cc(-c2ccccc2)sc1=O,5 +1203,CCOC(=O)c1c(C)[nH]c(C(=O)CSc2cc(C)c3ccc(OC)cc3n2)c1C,10 +1204,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC(C(C)C(=O)N3CCN(c4ccccc4)CC3)CC2)c1C,26 +1205,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC(CC(=O)NCc3ccccc3Cl)CC2)c1C,19 +1206,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCCC(C(=O)NCc3ccco3)C2)c1C,26 +1207,CCOC(=O)c1c(C)nc(N2CCC(C(=O)NS(=O)(=O)Cc3ccccc3)CC2)c(C#N)c1,13 +1208,CCOC(=O)c1c(C)nc(NC(=O)NCC2CC2)s1,16 +1209,CCOC(=O)c1c(C)nsc1Nc1cc(Cl)ccc1Cl,5 +1210,CCOC(=O)c1c(N)sc2c1CCN(Cc1ccccc1)C2,16 +1211,CCOC(=O)c1c(NC(=S)N2CCN(C)CC2)sc(C)c1C,5 +1212,CCOC(=O)c1c(NC(=S)NC2CCCC2)scc1-c1ccco1,13 +1213,CCOC(=O)c1c(Nc2c(Cl)ccc(Cl)c2)snc1C,5 +1214,CCOC(=O)c1c[nH]c2c(I)cccc2c1=O,13 +1215,CCOC(=O)c1c[nH]c2c(c1=O)c1c(cc2)c(SC)ncn1,5 +1216,CCOC(=O)c1c[nH]c2ccc3c(SC)ncnc3c2c1=O,5 +1217,CCOC(=O)c1cc(C(=O)NCc2cc(OC)cc(OC)c2)nn1C,8 +1218,CCOC(=O)c1cc(NC(=O)CCCCCCCSc2nnc(Cc3nn(C)c(=O)c4ccccc34)n2C)ccc1,25 +1219,CCOC(=O)c1cc(Oc2ccccc2)c2ccccn2c1=O,5 +1220,CCOC(=O)c1cc(S(=O)(=O)N2CCCC2C(=O)Nc2cccc(C(F)(F)F)c2)cn1C,12 +1221,CCOC(=O)c1ccc(-c2ccc(/C=N/NC(=O)CC#N)o2)cc1,18 +1222,CCOC(=O)c1ccc(-c2ccc(CNc3nn[nH]n3)o2)cc1,13 +1223,CCOC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(NC(=O)c2ccco2)c1,12 +1224,CCOC(=O)c1ccc(NC(=S)NCc2ccc(F)cc2)cc1,18 +1225,CCOC(=O)c1ccc(Nc2nc(C)cc(N)n2)cc1,8 +1226,CCOC(=O)c1ccc2c(c1)nc(N)n2C1CCC(O[Si](C)(C)C(C)(C)C)CC1,10 +1227,CCOC(=O)c1ccccc1NC(=O)CN1CCN(Cc2csc(C)n2)CC1,8 +1228,CCOC(=O)c1cn(-c2ccc(Cl)cc2)nc1-c1ccccc1,8 +1229,CCOC(=O)c1cn(CC)nc1S(=O)(=O)N1CCOCC1,10 +1230,CCOC(=O)c1cn2cc(Br)nc(NC(C)CC)c2n1,13 +1231,CCOC(=O)c1cnc2ccc(-c3cc(NS(=O)(=O)c4ccccc4)cnc3)cn12,13 +1232,CCOC(=O)c1cnc2sc3cc(OC)ccc3n2c1=O,5 +1233,CCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)c1ccco1,16 +1234,CCOC(=O)c1cnn2ccc(NC(=O)c3cc(C)cs3)cc12,21 +1235,CCOC(=O)c1nc(N2CCc3ccccc32)c2ccccc2n1,8 +1236,CCOC(=O)c1nc(NCc2ccc3c(c2)OCO3)c2ccccc2n1,16 +1237,CCOC(=O)c1nc2c(C#N)cccn2c1I,8 +1238,CCOC(=O)c1nn(-c2cccc(OC)c2)c(C)c1C(C)=O,5 +1239,CCOC(=O)c1nn(-c2ccccc2C)c(=O)cc1OCc1cc(C)ccc1C,5 +1240,CCOC(=O)c1oc2cc(NC(=O)c3ccccc3OC)ccc2c1C,8 +1241,CCOC(=O)c1sc(NC(=O)c2ccco2)c(C#N)c1C,8 +1242,CCOC(=O)c1sc2nc(-c3ccncc3)[nH]c(=O)c2c1C,10 +1243,CCOC(=O)c1sc2nc(C(C)(C)C)cc(C(F)(F)F)c2c1N,5 +1244,CCOC(=O)c1sc2ncnc(N3CCCC(C)C3)c2c1C,8 +1245,CCOC(OCC)P(=O)(O)CCCNCc1cc(Cl)c(Cl)cc1,10 +1246,CCOC1(C(=O)N2CC(OC(F)F)C2)CCCC1,10 +1247,CCOCC(=O)NCCn1nc(-c2cccs2)cc1C1CC1,8 +1248,CCOCCCN1C(=O)C(O)=C(C(C)=O)C1c1ccc(O)cc1,16 +1249,CCOCCCNC(=S)NNC(=O)c1nn(C)cc1Cl,13 +1250,CCOCCOc1ccc(C(=O)N2CCc3ccccc32)cc1,8 +1251,CCOCCOc1ccc(C(=O)NCCc2ccccc2)cc1,8 +1252,CCOCCOc1cccc(NC(=O)C2CCCCC2C(=O)O)c1,20 +1253,CCOCCOc1ccccc1NC(=O)NC1CCCCC1,5 +1254,CCOCCn1c(-n2nc(C)c(C)c2C)nc2c1c(=O)[nH]c(=O)n2C,8 +1255,CCOCCn1cc(-c2nc3ccccc3nc2)nn1,8 +1256,CCOCc1cc(OC)c(-c2ccc(C[C@H](NC(=O)c3c(F)cccc3F)C(=O)O)cc2)c(OC)c1,13 +1257,CCO[C@@H]1CCCC[C@H]1NC(=O)c1c(C)cc(C)cn1,8 +1258,CCOc1c(C(=O)N2CCC(Cc3ccncc3)C2)nccc1,8 +1259,CCOc1c(C(=O)Nc2cc(C(F)(F)F)c(Cl)cc2)c(OCCN(C)C)ccc1,21 +1260,CCOc1c(CC(=O)NC2CCc3c(C2)n(C)nn3)cccc1Cl,10 +1261,CCOc1c(CNCC(O)c2ccccc2)cc(Cl)cc1OC,18 +1262,CCOc1c(Cl)cc(Cl)cc1CNCc1cccnc1,8 +1263,CCOc1c(NC(=O)c2c3nc(C)ccn3nc2)cccn1,8 +1264,CCOc1c(NC(=O)c2ccccc2)cc(OCC)c(Nc2nc(=O)[nH]nc2C)c1,13 +1265,CCOc1c(O)c(Cl)cc(C(=S)N2CCOCC2)c1,6 +1266,CCOc1c(OC)cc(C(=O)Nc2cccc(-c3ncn[nH]3)c2)cc1,26 +1267,CCOc1c(OCC)cc(C(=O)N2C3C=CCC2CC3)cc1,7 +1268,CCOc1c(OCc2ccccc2)ccc(/C=N/NC(=O)CC2(C)OCCO2)c1,12 +1269,CCOc1cc(C(=O)NC2CCCCC2C)cc(OCC)c1OCC,14 +1270,CCOc1cc(C(=O)NCc2cncc(-c3ccsc3)c2)cc(OCC)c1OCC,17 +1271,CCOc1cc(C(=S)N2CCOCC2)cc(Cl)c1O,10 +1272,CCOc1cc(CNC(=O)C2CCCN(C(=O)c3cc(C)cc(C)c3)C2)cc(OCC)c1OCC,10 +1273,CCOc1cc(CNCCc2ccccc2)cc(I)c1OCC#N,8 +1274,CCOc1cc(CNc2ncn[nH]2)cc(Br)c1OCC,29 +1275,CCOc1cc(N)c(Cl)cc1C(=O)NCC1CN(Cc2ccc(F)cc2)CCO1,16 +1276,CCOc1cc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(F)cc3)CC2)ccc1,15 +1277,CCOc1cc(S(=O)(=O)NC(=O)C(C)n2ccc(C(F)(F)F)n2)ccc1,10 +1278,CCOc1cc(S(=O)(=O)NC2CCCC2)c(OCC)cc1C,8 +1279,CCOc1cc(S(=O)(=O)NCc2c(C)nc(C)s2)c(OCC)cc1,8 +1280,CCOc1cc2c(C)nc(NC(N)=NS(C)(=O)=O)nc2cc1,5 +1281,CCOc1cc2c(cc1)c(-c1cc(F)ccc1)nn(CC(=O)N(C)c1cc3c(cc1)nc(C)o3)c2=O,5 +1282,CCOc1cc2c(cc1)oc(C)c2C(=O)Nc1ccc(N(C)C(C)=O)cc1,15 +1283,CCOc1ccc(-c2ccc(=O)n(CCNC(=O)c3ccco3)n2)cc1,8 +1284,CCOc1ccc(-c2cccc(NC(=O)COc3ccc(Cl)cc3)c2)nn1,26 +1285,CCOc1ccc(-n2nc3c(=O)[nH]nc(-c4ccccc4)c3c2-c2ccccc2)cc1,6 +1286,CCOc1ccc(-n2nnnc2CN2CCN(C(=O)NC3CCCCC3)CC2)cc1,10 +1287,CCOc1ccc(C(=O)N2CC(Cn3ccnc3C)C2)cn1,8 +1288,CCOc1ccc(C(C)(C)C)cc1S(=O)(=O)NCc1ccco1,15 +1289,CCOc1ccc(CC(=O)N2CCCC2c2nc(-c3ccccc3C)no2)cc1OCC,5 +1290,CCOc1ccc(CC(=O)NCC(O)(c2cccs2)C2CC2)cc1,13 +1291,CCOc1ccc(CC(=O)NCC2CN(c3ccc(Cl)cc3)C(=O)O2)cc1,13 +1292,CCOc1ccc(CC(=O)NCc2ccccc2)cc1OCC,8 +1293,CCOc1ccc(CC(=O)Nc2ccc(N3CCCCC3=O)c(OC)c2)cc1,16 +1294,CCOc1ccc(CNc2cc(-n3ccnc3C)ncn2)cn1,19 +1295,CCOc1ccc(Cc2c(Cl)ccc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)c2)cc1,51 +1296,CCOc1ccc(N2C(=O)C3C(c4ccccc4)N4CCCN4C3(c3ccccc3)C2=O)cc1,9 +1297,CCOc1ccc(N2CC(CNC(=O)NCc3ccc(OC)c(OC)c3)CC2=O)cc1,15 +1298,CCOc1ccc(N2CC(CNC(=O)c3ccccc3OCC)CC2=O)cc1,8 +1299,CCOc1ccc(N2CC(CNS(=O)(=O)c3ccccc3C(F)(F)F)CC2=O)cc1,20 +1300,CCOc1ccc(NC(=O)CN2CCc3c(ccs3)C2)cc1,8 +1301,CCOc1ccc(NC(=O)CN2CCc3sccc3C2)cc1,8 +1302,CCOc1ccc(NC(=O)Cn2c(=O)nc(N3CCCC(C)C3)c3ccccc32)cc1,5 +1303,CCOc1ccc(NC(=O)NCc2ccnc(-c3ccco3)c2)cc1,29 +1304,CCOc1ccc(NC(=S)NNC(=O)c2cc(C)n(C)n2)cc1,13 +1305,CCOc1ccc(OC(C)C(=O)NCCCn2ncccc2=O)cc1,8 +1306,CCOc1ccc(OCC(=O)N2CCC(n3cn[nH]c3=O)CC2)cc1,5 +1307,CCOc1ccc(OCC)c(S(=O)(=O)N2CCCCCC2)c1,8 +1308,CCOc1ccc(OCCSc2nnnn2C2CCCCC2)cc1,8 +1309,CCOc1ccc2c(c1)c(=O)c(C(=O)c1ccc(CC)cc1)cn2CC(=O)Nc1ccccc1OC,16 +1310,CCOc1ccc2ccccc2c1C(=O)N1CCC(SCC(=O)OC)C1,8 +1311,CCOc1ccc2ccccc2c1C(=O)NCC(c1cccs1)N1CCOCC1,8 +1312,CCOc1ccc2ccccc2c1C(=O)NCCC1=CCCCC1,8 +1313,CCOc1ccc2nc(N3CC(Cn4ccnc4)C3)sc2c1,8 +1314,CCOc1ccc2nc(NC(=O)C(CC)c3ccccc3)sc2c1,10 +1315,CCOc1ccc2nc(NC(=O)CCCc3ccccc3)sc2c1,16 +1316,CCOc1ccc2nc(NC(N)=NS(C)(=O)=O)nc(C)c2c1,5 +1317,CCOc1ccccc1C(=O)N(C)C1CN(c2ccccn2)C1,8 +1318,CCOc1ccccc1C(=O)N1CCC(n2nc(C(F)(F)F)n(C)c2=O)CC1,8 +1319,CCOc1ccccc1C(=O)N1CCCC1C(=O)NCCc1ccc(O)cc1,17 +1320,CCOc1ccccc1C(=O)N1CCCC1C(=O)NCc1nc2ccccc2n1CC,18 +1321,CCOc1ccccc1C(=O)N1CCSC(c2cccs2)CC1,8 +1322,CCOc1ccccc1C(=O)Nc1cccc(-n2c(C)nc3ccccc3c2=O)c1,7 +1323,CCOc1ccccc1CCC(=O)N1CC(OC)CC1C(=O)OC,8 +1324,CCOc1ccccc1CNc1cc(OC)c(NC(=O)c2ccco2)cc1,8 +1325,CCOc1ccccc1N=Nc1c(C)[nH]n(-c2nc(-c3ccccc3)cs2)c1=O,10 +1326,CCOc1ccccc1NC(=O)NCc1ccc(-c2ccco2)nc1,18 +1327,CCOc1ccccc1OCC(=O)N/N=C1\N=C(N)c2ccccc12,16 +1328,CCOc1ccccc1OCC(=O)N/N=C1\N=C(N)c2ccccc21,16 +1329,CCOc1ccccc1O[C@H](c1ccccc1)[C@H]1CNCCO1,16 +1330,CCOc1ccccc1S(=O)(=O)N1C2CCC1CC(SC)C2,8 +1331,CCOc1ccccc1S(=O)(=O)NCC1CCN(c2ccccn2)CC1,8 +1332,CCOc1cn(-c2ccc(F)cc2)nc1C(=O)NCc1cccs1,10 +1333,CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1,32 +1334,CCOc1nc2ccccc2n1Cc1ccc(NC(=O)N2CC(c3cnccc3)C2)cc1,8 +1335,CCOc1ncc(C(=O)N2CC(Cn3ccnc3C)C2)cc1,8 +1336,CCOc1ncc(NC(=O)c2ccc(OC)c(OC)c2)c(N(C)C)n1,8 +1337,CCOc1ncccc1C(=O)N(C)C1CN(c2cc3c(nn2)CCC3)C1,8 +1338,CCOc1ncccc1CNC(=O)c1cc(F)ccc1Cl,8 +1339,CCOc1ncccc1CNC(=O)c1n[nH]c2c1CCCC2,18 +1340,CCOc1nn(CC)cc1C(=O)N1CCN(C(=O)c2ccco2)CC1,8 +1341,CCS(=O)(=O)CC(=O)N1CCCC1c1cc(F)ccc1,8 +1342,CCS(=O)(=O)N1CCCC1C(=O)O,5 +1343,CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(Cl)c(-c3ccccc3OC(F)(F)F)c(Cl)c2)cc1,13 +1344,CCS(=O)(=O)c1ccc2c(c1)N(Cc1nc(-c3ccccc3Cl)no1)C(=O)CO2,5 +1345,CCS(=O)(=O)c1nnc(NC(=O)Cc2ccc(OC)cc2)s1,13 +1346,CCSC1CCCCN(C(=O)CN2C(=O)Cc3ccccc32)C1,8 +1347,CCSC1CCCCN(C(=O)c2nn(C3CCOCC3)cc2)C1,8 +1348,CCSc1ccc(-c2nn(-c3ccccc3)cc2C=O)cc1,5 +1349,CCSc1ccccc1C(=O)NCC1(c2ccsc2)CC1,8 +1350,CCSc1nc(=O)c(-c2c(N)ccc(Br)c2)n[nH]1,10 +1351,CCSc1nc(=O)c(-c2cc(Br)ccc2N)n[nH]1,10 +1352,CCSc1nnc(NC(=O)C2CCN(S(=O)(=O)c3cn(CC)cn3)CC2)s1,20 +1353,CC[C@@H](C)NS(=O)(=O)c1cc(C(=O)Nc2cc(F)c(F)cc2)c(F)cc1,18 +1354,CC[C@@H](C)[C@H](NC(=O)[C@H](C)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O,10 +1355,CC[C@@H](C)[C@H](NC(=O)c1cc2c(cc1)nc(-n1cccc1)s2)C(=O)O,13 +1356,CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4ccccc4c(/C=N/OC(C)(C)C)c3Cn1c2=O,5 +1357,CC[C@H](C)C(=O)O[C@H]1CCC=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21,5 +1358,CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)CN)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)O,18 +1359,CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(=O)O,8 +1360,CC[C@H](C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2,13 +1361,CC[C@H](N)c1nc2cccc(F)c2c(=O)n1-c1ccccc1,8 +1362,CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2cc(O)c(OC)cc21,8 +1363,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O,16 +1364,CC[N+](CC)(CC)CC,8 +1365,CC[N+]1(C/C2=C/CCCCCC2)CCC(NC(=O)C2c3c(ccc(Cl)c3)Oc3c2cc(Cl)cc3)CC1,5 +1366,CCc1c(-c2ccc(Cl)cc2)c(N)nc(N)n1,13 +1367,CCc1c(-c2ccc(O)cc2)c(N)ncc1-c1cc2c(cc1)[nH]nc2,10 +1368,CCc1c(-c2noc(C3CN(C(C)=O)C3)n2)nccc1,5 +1369,CCc1c(C(=O)N/N=C/c2ccc(Cl)s2)csc1C,18 +1370,CCc1c(C(=O)N2CCNCC2c2cc(Cl)ccc2)nccc1,8 +1371,CCc1c(C(=O)NNC(=S)NCC2CCCO2)csc1C,13 +1372,CCc1c(C(=O)O)cnn1C,8 +1373,CCc1c(C(=O)O)cnn1C(C)(C)C,9 +1374,CCc1c(C(=O)O)cnn1CC,8 +1375,CCc1c(C(=O)O)cno1,5 +1376,CCc1c(C(=O)O)ocn1,5 +1377,CCc1c(C(=O)O[C@H]2[C@H](O)[C@H](OC)[C@H](OC/C3=C\C=C\C[C@H](O)/C(C)=C/[C@H](CC)[C@@H](O[C@@H]4OC(C)(C)[C@@H](OC(=O)C(C)C)[C@H](O)[C@@H]4O)/C(C)=C/C(C)=C/C[C@@H]([C@@H](C)O)OC3=O)O[C@@H]2C)c(O)c(Cl)c(O)c1Cl,5 +1378,CCc1c(C(=O)O[C@H]2[C@H](O)[C@H](OC)[C@H](OC/C3=C\C=C\C[C@H](O)/C(C)=C\[C@H](CC)[C@@H](O[C@@H]4OC(C)(C)[C@@H](OC(=O)C(C)C)[C@H](O)[C@@H]4O)/C(C)=C\C(C)=C/C[C@@H]([C@@H](C)O)OC3=O)O[C@@H]2C)c(O)c(Cl)c(O)c1Cl,8 +1379,CCc1c(C(C)NC(=O)c2cc(C)nn2C)ccnc1,8 +1380,CCc1c(C)[nH]c(SCC(=O)NC2CCCCC2)nc1=O,10 +1381,CCc1c(C)[nH]c2c1C(=O)C(CN1CCOCC1)CC2,21 +1382,CCc1c(C)c(C#N)c2nc3ccccc3n2c1NCC1CCCO1,12 +1383,CCc1c(C)nc(C)nc1N1CCN(Cc2nnc(C)o2)CC1,8 +1384,CCc1c(C)nc(C)nc1N1CCN(c2ccn3nccc3n2)CC1,8 +1385,CCc1c(C)nc2sc(C(=O)c3ccc(OC)cc3)c(N)c2c1C,6 +1386,CCc1c(C)sc(NC(=O)c2ccc(Cl)cc2)c1C(=O)OC,5 +1387,CCc1c(C)scc1C(=O)N/N=C/c1c(-c2ccc(F)cc2)[nH]nc1,16 +1388,CCc1c(F)c(N2CCCN(c3nc4c(scc4)c(=O)n3C)CC2)ncn1,5 +1389,CCc1c(NC(=O)N2Cc3c(C2)c(NC(=O)c2ccc(N4CCN(C)CC4)cc2)n[nH]3)c(CC)ccc1,18 +1390,CCc1c(NC(=O)c2nn(-c3ccccc3)c(-c3ccccc3)c2)n(C)cn1,7 +1391,CCc1c(NC(=O)c2nn(C)c(C(C)C)c2)nccc1,8 +1392,CCc1c(NC(=O)c2nn(C)c3c2CCc2cnc(Nc4c(OC(F)(F)F)cc(C(=O)NC5CCN(C)CC5)cc4)nc2-3)c(CC)ccc1,11 +1393,CCc1cc(-c2csc(S(=O)(=O)Nc3ccc(C)cc3Br)c2)on1,13 +1394,CCc1cc(=O)n(CC(=O)Nc2ccc(OC)c(Cl)c2)c(N2CCOCC2)n1,10 +1395,CCc1cc(=O)oc2c1ccc(OC(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)c2C,13 +1396,CCc1cc(C(=O)N2CCNC(c3ccc(Cl)cc3)C2)ncc1,8 +1397,CCc1cc(C(=O)O)nn1C,22 +1398,CCc1cc(CC)nc(N2CCN(c3ccccn3)CC2)n1,8 +1399,CCc1cc(N2CCC(S(=O)(=O)c3ccccc3)CC2)ncn1,8 +1400,CCc1cc(N2CCC(n3c(=O)[nH]c4c3nccc4)CC2)ncn1,13 +1401,CCc1cc(N2CCCC(Nc3nc(C(C)(C)C)nc(COC)c3)C2)ncn1,13 +1402,CCc1cc(N2CCN(c3ccnc(C)n3)CC2)nc(SC)n1,8 +1403,CCc1cc(NC(=O)[C@H]2OCC(=O)N(C)[C@H]2c2cn(C)nc2)ccc1C,5 +1404,CCc1cc(O)c(C)c(O)c1C=O,8 +1405,CCc1cc(S(=O)(=O)N=S2(=O)CCCC2)ccc1,5 +1406,CCc1cc(S(=O)(=O)Nc2ccc(C(=O)c3cccs3)cc2)c(OC)cc1,13 +1407,CCc1cc2c(N3CCN(C4CCC4)CC3)ncnc2s1,8 +1408,CCc1cc2c(cc1)nc(-c1cc(OC)ccc1)cc2C(=O)NCc1ccco1,23 +1409,CCc1ccc(-c2cn3cc(C(=O)N4CCCN(C)CC4)ccc3n2)cc1,15 +1410,CCc1ccc(-c2csc(Nc3ccc(S(=O)(=O)Nc4cc(OC)nc(OC)n4)cc3)n2)cc1,12 +1411,CCc1ccc(-c2nc3ccccn3c2CNCc2ccc(OC)cc2)cc1,8 +1412,CCc1ccc(-n2cc(C(=O)N3CCC(N4CCCCC4)CC3)nn2)cc1,5 +1413,CCc1ccc(-n2cc(C(=O)NCc3ccncc3)nn2)cc1,8 +1414,CCc1ccc(/C=N/NC(=O)c2ccc(OC3CCCC3)cc2)s1,12 +1415,CCc1ccc(C(=O)N2CCN(C)C3(CCOCC3)CC2)o1,8 +1416,CCc1ccc(C(=O)NC(=S)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1,10 +1417,CCc1ccc(C(=O)NCc2cc(C)nc(N3CCCCC3)n2)cc1,8 +1418,CCc1ccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)cc1,23 +1419,CCc1ccc(C(=O)Nc2nc(NC(=O)c3ccc(CC)cc3)ccc2)cc1,9 +1420,CCc1ccc(C(=O)OCC(=O)NCCC2=CCCCC2)cc1,8 +1421,CCc1ccc(N(CC(C)C)S(=O)(=O)c2cc(CO)c(OCC3CCOCC3)cc2)cc1,13 +1422,CCc1ccc(N2C(=O)CC(Cn3nc(C)cc3C)C2=O)cc1,9 +1423,CCc1cccc(C)c1NC(=O)CSc1nnc(N)s1,13 +1424,CCc1cccc2c1N(C(=O)c1cc(OC)no1)CC2,8 +1425,CCc1cccc2sc(N3CCOC(C(=O)NC4CC4)C3)nc12,8 +1426,CCc1ccccc1N1CC(C(=O)Nc2ccc(CC(=O)N(C)C)cc2)CC1=O,26 +1427,CCc1ccccc1NC(=O)CSCC(=O)Nc1ccc(C)cc1,17 +1428,CCc1cn2CCC(C(=O)O)Cc2n1,14 +1429,CCc1cnc(OC2CCN(C(=O)CN3C(=O)CCC3=O)CC2)nc1,8 +1430,CCc1nc(-c2cc(F)c(Cl)cc2)nn1CC(=O)NCc1cc(Cl)cc(Cl)c1,23 +1431,CCc1nc(-c2cc(S(=O)(=O)NCC(=O)NC3CCCc4ccccc43)c(C)s2)no1,13 +1432,CCc1nc(-c2csc(S(=O)(=O)N3CCCC(C(=O)Nc4ccc(F)c(Cl)c4)C3)c2)no1,21 +1433,CCc1nc(C(=O)O)co1,5 +1434,CCc1nc(C(=O)O)nn1-c1ccccc1F,6 +1435,CCc1nc(C)cn2nc(-c3cc(=O)n4cc(C5CCN(C)CC5)cc(C)c4n3)cc12,7 +1436,CCc1nc(CN2CCN(C(=O)c3c(C)n(C)nc3C)CC2)cs1,8 +1437,CCc1nc(N2CCN3C(=O)CCC3C2)c2scc(C)c2n1,7 +1438,CCc1ncc(NC(=O)N2CCC(Cc3ccc(F)cc3)C2)cn1,24 +1439,CCc1ncnc(N2CCCC(COc3cc(C#N)ccn3)C2)c1F,8 +1440,CCc1nn(C)cc1C(=O)O,9 +1441,CCc1nn2c(C)cc(C)nc2c1Cc1ccc(-c2nnc(C3CCNCC3)o2)cc1,5 +1442,CCc1nnc(-c2ccc(=O)n(CC(=O)Nc3ccc(C)cc3)c2)o1,10 +1443,CCc1nnc(-c2cccc(OCC(=O)Nc3ccccc3C)c2)o1,13 +1444,CCc1nnc(C2CCN(C(=O)c3ccccc3OC)CC2)s1,8 +1445,CCc1nnc(NC(=O)NC2(c3ccc(F)cc3)CCOCC2)s1,18 +1446,CCc1nnc([C@H]2C[C@@H](O)CN2C(=O)C(C)N2CCc3ccccc32)o1,8 +1447,CCc1nnc([C@H]2C[C@@H](O)CN2C(=O)C2COc3c(cc(Cl)cc3)C2)o1,10 +1448,CCc1noc(-c2csc(S(=O)(=O)NCc3ccc(Br)cc3)c2)c1,8 +1449,CCc1noc(NC(C)=O)c1-c1ccc(C)c(S(=O)(=O)N2CCCc3ccccc32)c1,21 +1450,CCc1noc(NC(C)=O)c1-c1ccc(C)c(S(=O)(=O)Nc2c(C)cc(C)cc2C)c1,21 +1451,CCc1noc(NC(C)=O)c1-c1ccc(OC)c(S(=O)(=O)NC2CCCCCC2)c1,19 +1452,CCc1nocc1C(=O)O,4 +1453,CCn1c(=O)[nH]c2c(ccc(C(=O)N(C)C3CCN(C4CCN(C)CC4)C3)c2)c1=O,14 +1454,CCn1c(=O)[nH]c2c(ccc(C(=O)Nc3ccc(C(=O)NCc4ccc(F)cc4)cc3)c2)c1=O,6 +1455,CCn1c(=O)c(=O)[nH]c2c1ccc(C(=O)NCC1CN(C)CCO1)c2,13 +1456,CCn1c(=O)c(C(=O)N2CCN(C)CC2)nc2ccccc21,8 +1457,CCn1c(=O)n(CC(=O)N2CCC[C@H]3C(=O)N(C)C[C@H]32)c2ccccc21,5 +1458,CCn1c(C(=O)NCCC2=CCCCC2)cc2sc(Cl)cc21,5 +1459,CCn1c(C(=O)NCc2ccccc2OC)cc2sccc21,8 +1460,CCn1c(C)c(-c2nc(C3CC3)no2)c(S(=O)(=O)NCC(C)C)c1C,13 +1461,CCn1c(C)nnc1CN1CCN(c2cc(OC)cnc2)CC1,5 +1462,CCn1c(C)nnc1SCc1nc(-c2ccccc2)oc1C,8 +1463,CCn1c(C2CCN(C(=O)CC(C)(C)C)C2)nc2c1nccc2,8 +1464,CCn1c(C2CCN(C(=O)CCCc3ccccc3)C2)nc2cccnc21,8 +1465,CCn1c(C2CCN(C(=O)c3c(C)nc(-n4cccc4)s3)CC2)nn(CCOC)c1=O,11 +1466,CCn1c(CCNC(=O)c2ccc3c(c2)OCO3)nc2cccnc21,8 +1467,CCn1c(SCC(=O)N/N=C/c2ccco2)nnc1-c1ccc(Br)cc1,10 +1468,CCn1c(SCC(=O)c2ccc(F)cc2)nnc1-c1cc(OC)c(OC)c(OC)c1,8 +1469,CCn1c2ccccc2c2c1ccc(-n1nncc1-c1ccccc1)c2,7 +1470,CCn1c2ccccc2c2cc(CNCCCn3ccnc3)ccc21,8 +1471,CCn1c2ccccc2c2cc(CNCCNCC(C)O)ccc21,8 +1472,CCn1cc(C(=O)NCc2ccccn2)c(=O)c2cc(OC)ccc21,8 +1473,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21,20 +1474,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21,13 +1475,CCn1cc(C(=O)O)c(=O)c2cnc(N3CCNCC3)nc21,13 +1476,CCn1cc(C(=O)O)c(C)n1,8 +1477,CCn1cc(C2CCN(C(=O)c3cc4c(cc3)[nH]c(=O)n4C)CC2)cn1,13 +1478,CCn1cc(CC(=O)O)cn1,8 +1479,CCn1cc(CN(C)C(=O)c2ccc(-c3ccccc3)cc2)cn1,5 +1480,CCn1cc(CN2CCN(C(=O)c3cccs3)CC2)ccc1=O,5 +1481,CCn1cc(CN2C[C@H](OC)C[C@H]2c2nnc3CCCn32)cn1,8 +1482,CCn1cc(Cl)c(C(=O)Nc2c(C)nn(Cc3cccc(F)c3)c2C)n1,8 +1483,CCn1cc(Cl)c(C(=O)Nc2ccsc2C(=O)OC)n1,8 +1484,CCn1cc(NC(=O)C(c2ccc(Br)cc2)N2CCCC2)cn1,8 +1485,CCn1cc(NC(=O)N2CCCc3ccccc32)c2ccccc21,5 +1486,CCn1cc(NC(=O)N2CCN(c3ncc(C#N)cc3)CC2)cn1,26 +1487,CCn1cc(NC(=O)NCc2ccc3c(c2)OCO3)c2ccccc21,5 +1488,CCn1cc(NC(=O)Nc2ccc(OC(F)F)cc2)c2ccccc21,37 +1489,CCn1cc(S(=O)(=O)N2CCC(COc3ccc4nc(C)cn4n3)CC2)nc1C,8 +1490,CCn1cc(S(=O)(=O)N2CCCC(c3ccn(C)n3)C2)nc1C,12 +1491,CCn1cc(S(=O)(=O)N2CCOC(CC(=O)O)C2)nc1C,10 +1492,CCn1cc(S(=O)(=O)NC(CC(=O)O)c2cscc2)nc1C,10 +1493,CCn1ccc(C(=O)Nc2ccc(OCc3nnc(-c4ccc(Cl)cc4)o3)cc2)n1,8 +1494,CCn1ccc2c(c(C(=O)NCc3ccccc3Br)c(C)o2)c1=O,5 +1495,CCn1ccc2sc(C)c(C(=O)NCCC(C)C)c2c1=O,8 +1496,CCn1ccc2sc(C)c(C(=O)NCCC3=CCCCC3)c2c1=O,8 +1497,CCn1ccnc(-n2nnc3ccccc32)c1=Nc1ccccc1,10 +1498,CCn1ccnc1N1CCN(C(=O)COc2ccc(Cl)cc2)CC1,8 +1499,CCn1cnc2c(N3CCN(c4nc5ccccc5o4)CC3)ncnc21,8 +1500,CCn1nc(C(=O)Nc2nc(-c3cccnc3)cs2)cc1C,5 +1501,CCn1nc(C(=O)O)cc1C,13 +1502,CCn1nc(C)c(/C=N/NC(=O)c2cccc(OC)c2)c1C,8 +1503,CCn1nc(C)c(C(=O)N2CC=C(c3ccc(C#N)cc3)CC2)c1C,5 +1504,CCn1nc(C)c(C(=O)N2CCC3(CCCN3C)CC2)n1,8 +1505,CCn1nc(C)c(C(=O)N2CCCC(Cn3ccnn3)C2)c1C,8 +1506,CCn1nc(C)c(C(=O)O)c1C,9 +1507,CCn1nc(C)c(CN2CCc3c(nc[nH]3)C2c2ccc(F)cc2)n1,13 +1508,CCn1nc(C)c(NC(=O)N2CCCN(S(C)(=O)=O)CC2)c1C,18 +1509,CCn1nc(C)cc1C(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1,12 +1510,CCn1nc(C)cc1C(=O)O,13 +1511,CCn1nc(NC(=O)c2ccc(C)cc2)c2cc3ccccc3nc21,11 +1512,CCn1nc2CCN(C(=O)NC(C)c3c(F)cncc3F)Cc2cc1=O,21 +1513,CCn1ncc(/C=N/NC(=O)Cc2ccc(OC)cc2)c1C,8 +1514,CCn1ncc(C(=O)O)c1C,8 +1515,CCn1ncc(Cl)c1C(=O)Nc1ccc(C(=O)N2CCOCC2)cc1,13 +1516,CCn1nccc1CN1CCC(c2noc3c2ccc(F)c3)CC1,8 +1517,CCn1ncn2cc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2c1=O,18 +1518,CCn1nnc2c(=O)n(CC(=O)c3ccc(OC)cc3)cnc21,13 +1519,CCn1nnc2c(SCC(=O)NCCc3ccccc3)ncnc21,5 +1520,CCn1nnc2c1nc(-c1ccc(NC(=O)Nc3ccc(C(=O)N4CCN(C)CC4)cc3)cc1)nc2N1CCOCC1,10 +1521,CCn1nnc2ccc(-c3noc(Cc4ccccc4C)n3)cc21,5 +1522,CN(C(=O)/C=C/c1cocc1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4c5c(c(O)cc4)O[C@@H]1[C@]52CCN3CC1CC1,16 +1523,CN(C(=O)C(c1ccccc1)c1ccccc1)[C@H](CN1CC[C@H](O)C1)c1ccccc1,5 +1524,CN(C(=O)CCc1cccc(Cl)c1)C1CN(c2ccccn2)C1,8 +1525,CN(C(=O)CN1CCCC1=O)C1CCOc2c1cc(Br)cc2,5 +1526,CN(C(=O)CN1c2ccccc2N(C2CC2)S1(=O)=O)c1ccccc1,8 +1527,CN(C(=O)COc1ccc(Cl)cc1)C1CCS(=O)(=O)C1,4 +1528,CN(C(=O)Cc1c(Cl)sc(Cl)c1)C1CCCCC1N1CCCC1,8 +1529,CN(C(=O)N1CCC(Cc2cnccc2)CC1)C1CCCC1,8 +1530,CN(C(=O)NCc1noc(-c2ccccc2)n1)C1CCCC1,8 +1531,CN(C(=O)OC(C)(C)C)C(CC(C)(C)F)C(=O)O,8 +1532,CN(C(=O)[C@H](N)CCc1ccccc1)C1CCOCC1,8 +1533,CN(C(=O)c1ccc2nccnc2c1)C1CN(c2ccccn2)C1,8 +1534,CN(C(=O)c1ccccc1OC1CC1)c1ccccn1,8 +1535,CN(C)C(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1,10 +1536,CN(C)C(=O)COc1ccc(Oc2ccccn2)cc1,8 +1537,CN(C)C(=O)Cn1cccc(C(=O)N2CCCC(C3CCC3)C2)c1=O,8 +1538,CN(C)C(=O)N1CCC(C(=O)O)CC1,13 +1539,CN(C)C(=O)N1CCCC(C(=O)O)C1,22 +1540,CN(C)C(=O)c1cc2cnc(Nc3ncc(N4CCNCC4)cc3)nc2n1C1CCCC1,51 +1541,CN(C)C(=O)c1ccc(S(=O)(=O)c2cc(Cl)c(NC(=O)[C@@](C)(O)C(F)(F)F)cc2)cc1,20 +1542,CN(C)C(C)(C(=O)O)c1ccc(F)cc1,8 +1543,CN(C)C(CNC(=O)c1cc2ccccc2cc1)c1ccc(F)cc1,8 +1544,CN(C)C(CNC(=O)c1ccc2ccccc2c1)c1ccc(F)cc1,8 +1545,CN(C)C(CNS(=O)(=O)Cc1cc(F)ccc1F)c1ccco1,8 +1546,CN(C)C(CNS(=O)(=O)c1cccs1)c1ccco1,5 +1547,CN(C)C/C=C/C(=O)Nc1cnc(C(=O)N[C@@]2(C)CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1,30 +1548,CN(C)CC(=O)N1CCN(C(=O)c2ncc(-n3cnnn3)cc2)CC1,18 +1549,CN(C)CCC=C1c2ccccc2CCc2ccccc12,16 +1550,CN(C)CCCC(C)(O)C(Cc1ccccc1)c1ccccc1,13 +1551,CN(C)CCCCCCNC(=O)c1cccc(-c2cc(O)c3ncccc3c2)c1,5 +1552,CN(C)CCCN(C(=O)c1ccc2c(c1)OCCO2)c1nc2c(F)cc(F)cc2s1,5 +1553,CN(C)CCNC(=O)COc1c2cccc1Cc1cccc(c1OCC(=O)NCCN(C)C)Cc1cccc(c1OCC(=O)NCCN(C)C)Cc1c(OCC(=O)NCCN(C)C)c(ccc1)C2,2 +1554,CN(C)CCOCC(=O)NC12CC3CC(CC(C3)C1)C2,16 +1555,CN(C)CCOc1cccc(NC(=O)C2CCCC2)c1,8 +1556,CN(C)CCSC1c2ccccc2CSc2ccccc21,5 +1557,CN(C)CCn1cc(C(=O)N2CCC3(CC2)OCc2ccccc23)c2c1cc(Cl)cc2,8 +1558,CN(C)C[C@@H](NC(=O)N1Cc2c(N)n[nH]c2C1(C)C)c1ccccc1,8 +1559,CN(C)C[C@@H](NC(=O)N1Cc2c([nH]nc2N)C1(C)C)c1ccccc1,13 +1560,CN(C)Cc1cc(N=C(c2ccccc2)c2c(O)[nH]c3c2ccc(C(=O)N(C)C)c3)ccc1,7 +1561,CN(C)S(=O)(=O)N(C)C1CN(c2ccc(-c3ccccc3)nn2)C1,8 +1562,CN(C)S(=O)(=O)c1cnc(NCC2(c3ccccc3)CCOCC2)cc1,18 +1563,CN(C)c1c2C[C@H]3C[C@H]4[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C3=C(O)c2c(O)c(NC(=O)CNC(C)(C)C)c1,20 +1564,CN(C)c1cc(S(=O)(=O)NC(CC(=O)O)c2cccs2)ccc1,10 +1565,CN(C)c1ccc(/C=N/NC(=O)C2CC2C(=O)N/N=C/c2ccc(N(C)C)cc2)cc1,18 +1566,CN(C)c1ccc(/C=N/NC(=O)c2ccn(Cc3ccc(Cl)cc3)n2)cc1,13 +1567,CN(C)c1ccc(C=Cc2cccc[n+]2C)cc1,6 +1568,CN(C)c1ccc(N2CCN(Cc3ccc(C#N)cc3)CC2)nn1,8 +1569,CN(C)c1ccc(NC(=O)c2cc(N3C(=O)c4c(nccc4)C3=O)ccc2)cc1,5 +1570,CN(C)c1ccc(OC2CCN(C(=O)Nc3cccs3)C2)nn1,8 +1571,CN(C)c1ccc(SCOCSc2ccc(N(C)C)cc2)cc1,10 +1572,CN(C)c1cccc(-c2c3c(=O)n(-c4ccccc4Cl)[nH]c3cc(=O)n2C)c1,5 +1573,CN(C)c1cccc(-n2c(C(F)(F)F)nn(C)c2=S)c1,13 +1574,CN(C)c1cccc(C(=O)NCC2(c3ccsc3)CCOCC2)c1,7 +1575,CN(C)c1cccc(C(=O)NCC2CCN(c3ccccn3)CC2)c1,8 +1576,CN(C)c1cccc2c(S(=O)(=O)Nc3ccc(NC(=O)C(C)(C)CO)cc3)cccc12,13 +1577,CN(C)c1nc(CNC(=O)C2CCCCC2)nc(N2CCOCC2)n1,16 +1578,CN(C)c1nc2c([nH]1)c(Br)c(Br)c(Br)c2Br,19 +1579,CN(C)c1nc2c(cc(NC(=O)c3cc(N4CCOCC4)cnc3)cc2)[nH]1,11 +1580,CN(C)c1ncc(C(=O)N2CCC(c3ccccc3F)C2)cc1,8 +1581,CN(C)c1ncc(S(=O)(=O)N2CCCC2C2CCC2)cc1,8 +1582,CN(C)c1ncc2CC(NC(=O)Cc3cccs3)CCc2n1,8 +1583,CN(C)c1ncc2c(n1)CCC(NC(=O)Cc1cccs1)C2,8 +1584,CN(C)c1nccc2c1CN(C(=O)[C@]13CCC[C@H]1NCC3)CC2,8 +1585,CN(C1CCN(Cc2ccc(C#N)cc2)C1)S(=O)(=O)C1CC1,13 +1586,CN(CC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)NO)cc1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F,13 +1587,CN(CC(=O)NC12CC3CC(CC(C3)C1)C2)CC1CCCC1O,8 +1588,CN(CC(=O)NC1CCN(Cc2ccccc2)CC1)c1nc2c(Cl)cccc2s1,8 +1589,CN(CC(=O)Nc1cccnc1)c1nc2c(F)cccc2s1,18 +1590,CN(CC(=O)O)C(=O)c1cc(C(F)(F)F)ccc1,8 +1591,CN(CC(=O)O)C1CCS(=O)(=O)C1,13 +1592,CN(CC(=O)O)S(=O)(=O)c1ccc(C(F)(F)F)cc1,5 +1593,CN(CC1CCN(C(=O)Nc2ccccc2)CC1)C(=O)CCN1CCCC1=O,23 +1594,CN(CC1CCN(C(=O)OC(C)(C)C)CC1)c1cc(C(F)(F)F)ccn1,5 +1595,CN(CC1CN(c2nc3ccccc3s2)C1)S(=O)(=O)C1CC1,8 +1596,CN(CCC1CCCCN1C)C(=O)C1CCC(C(F)(F)F)NC1=O,9 +1597,CN(CCCCCCNc1c2ccc(Cl)cc2ncc1)CCCCCCNc1c2ccc(Cl)cc2ncc1,16 +1598,CN(CCCNC(=O)C1CCCN(C(=O)c2cc(Cl)ccc2)C1)c1ccccc1,17 +1599,CN(CCCNC(=O)c1cc2c(cc1)nc1CCCCc1c2Cl)Cc1ccccc1,8 +1600,CN(CCCNC(=O)c1cccn1-c1cccnc1)c1ccccc1,8 +1601,CN(CCCNc1c2NC(=O)COc2ccc1)c1ccccc1,30 +1602,CN(CCO)c1nc(-c2ccccc2)c2cc(Br)ccc2n1,8 +1603,CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1,56 +1604,CN(CCOc1ccccc1)S(=O)(=O)N1CCC(C(=O)O)CC1,8 +1605,CN(C[C@H](O)CO)C(=O)c1cc(F)c(C(F)F)cc1,10 +1606,CN(Cc1cc2c(cc1)OCCO2)Cc1csc(C2CC2)n1,8 +1607,CN(Cc1ccc(C(C)(C)C)cc1)Cc1cccc2ccccc12,16 +1608,CN(Cc1ccc(Cl)cc1)C(=O)CC1(C)CCS(=O)(=O)N1,5 +1609,CN(Cc1cccc2ccccc12)C(=O)c1nn(-c2ccc(OC(F)F)cc2)cn1,10 +1610,CN(Cc1ccccc1)C(=O)c1ccc(-c2cccs2)nc1,8 +1611,CN(Cc1ccccc1)c1cc2c(cc1)cc(C(=O)O)c(=O)o2,12 +1612,CN(Cc1cccnc1Oc1ccccc1)C(=O)NCc1ccco1,8 +1613,CN(Cc1ncn[nH]1)C(=O)c1ccccc1C(C)(C)C,13 +1614,CN(Cc1ncnn1CC(F)F)S(=O)(=O)c1ccc(C(=O)O)cc1,13 +1615,CN(Cc1nnc(-c2ccccc2O)o1)C1CCC(C(F)(F)F)CC1,8 +1616,CN(c1c2sccc2ncn1)C1CN(c2nccnc2C#N)C1,8 +1617,CN(c1cc(C(F)(F)F)ncc1)C1CCNCC1,8 +1618,CN(c1cccc(CNc2nc(Nc3ccc(O)cc3)ncc2C(F)(F)F)c1)S(C)(=O)=O,46 +1619,CN(c1ccccc1)c1cc2c(cc1)[C@H](CNc1c(C(=O)O)ccnc1)CCC2,15 +1620,CN(c1ccnc(C(F)(F)F)c1)C1CCNCC1,8 +1621,CN(c1ccncn1)C1CCN(CCc2ccc3c(c2)CCO3)CC1,8 +1622,CN(c1nc2cc(Cl)ccc2o1)C1CN(c2nccnc2C#N)C1,10 +1623,CN(c1ncc(Cl)cn1)C1CCN(C(=O)c2ccc(C(F)(F)F)nc2)CC1,5 +1624,CN(c1ncc(Cl)cn1)C1CCN(Cc2ncnn2C)CC1,8 +1625,CN(c1ncc(Cl)cn1)C1CCN(c2nccn(C)c2=O)CC1,5 +1626,CN(c1ncnc2ccsc12)C1CN(c2nccnc2C#N)C1,8 +1627,CN1C(=O)C2CCCN2C(=O)/C1=C/c1ccc(O)cc1,5 +1628,CN1C(=O)COC(C(=O)N2Cc3ccccc3C2)C1c1ccccc1,8 +1629,CN1C(=O)Cc2cc(NC(=O)Nc3cccc(Cl)c3)ccc21,23 +1630,CN1C(=O)N(c2cc(C(F)(F)F)c(C#N)cc2)C(=O)[C@@]1(CO)c1ccccc1,5 +1631,CN1C(=O)N(c2cc(C(F)(F)F)c(C#N)cc2)C(=O)[C@]1(CO)c1ccccc1,5 +1632,CN1C(=O)[C@@H](NC(=O)c2cc3ccccc3[nH]2)N=C(c2ccccc2)c2ccccc21,5 +1633,CN1C(=O)c2c(ccs2)N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21,5 +1634,CN1C(C(=O)Nc2ccccn2)=C(O)c2c(ccs2)S1(=O)=O,18 +1635,CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O,29 +1636,CN1CC(=O)N(CC(=O)N2CCCC2c2ccc(F)cc2)C1=O,5 +1637,CN1CC(c2ccc(Cl)cc2)[C@H](C(=O)c2ccccc2)[C@]12C(=O)Nc1ccccc12,13 +1638,CN1CC(c2nc(N)ncc2)C2(C1)CN(C(=O)C(C)(C)CN1CCOCC1)C2,8 +1639,CN1CCC(N(C)Cc2csc(Nc3ccccc3)n2)C1=O,13 +1640,CN1CCC(NC(=O)Nc2cn(-c3ccccc3Br)nc2)C1=O,15 +1641,CN1CCC(O)(c2c(C(=O)c3c(C4(O)CCN(C)CC4)ccs3)scc2)CC1,5 +1642,CN1CCC(c2ccc3c(c2)CSc2sccc2C3=O)CC1,6 +1643,CN1CCC2CN(S(=O)(=O)C3=Cc4ccccc4CC3)CC2C1,7 +1644,CN1CCCCC1COC(=O)C1(O)c2ccccc2CCc2ccccc21,8 +1645,CN1CCCN(C(=O)CN2CCN(c3ccccn3)CC2)c2c1cc(F)cc2,8 +1646,CN1CCN(C(=O)C2CCCCN2C(=O)c2ccco2)Cc2ccccc21,8 +1647,CN1CCN(C(=O)CC2CSc3ccccc3NC2=O)CC1,13 +1648,CN1CCN(C(=O)COc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)CC1,7 +1649,CN1CCN(C(=O)N2CCCCC(c3ccccc3)C2)CC1,5 +1650,CN1CCN(C(=O)[C@@H]2[C@@H](C(=O)O)C2(C)C)CC1,10 +1651,CN1CCN(C(=O)c2ccccc2NC(=O)NC2CCCCC2)CC1,11 +1652,CN1CCN(C(C(=O)O)c2cc(Cl)ccc2)CC1,8 +1653,CN1CCN(C(CNC(=O)c2ccco2)c2ccsc2)CC1,8 +1654,CN1CCN(C)C(CNC(=O)c2c(O)cc(Cl)cc2Cl)C1,13 +1655,CN1CCN(C2=C(c3ccccc3)CCOc3c2ccc(Cl)c3)CC1,5 +1656,CN1CCN(C2=Nc3ccccc3Oc3c2cc(Cl)cc3)CC1,21 +1657,CN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc23)CC1,8 +1658,CN1CCN(CC(=O)Nc2c(C(N)=O)nnn2Cc2ccccc2)CC1,8 +1659,CN1CCN(CCNC(=O)c2cc(Cl)c[nH]2)CC1(C)C,10 +1660,CN1CCN(S(=O)(=O)N[C@@H]2CC(Cn3cccn3)C[C@H]2O)CC1,21 +1661,CN1CCN(c2ccc(C(=O)Nc3ccc([C@@H]4C[C@H]4N)cc3)cc2)CC1,5 +1662,CN1CCN(c2cccc(C(=O)NCC3(C)CCCCO3)n2)CC1,8 +1663,CN1CCN(c2ccnc(NC(=O)[C@H]3C[C@@H]3C3CCOCC3)c2)CC1,8 +1664,CN1CCN(c2cnc(Nc3ncc4cc5C(=O)NCC6(CCCCC6)n5c4n3)cc2)CC1,11 +1665,CN1CCN(c2ncc(-c3c(Cl)c(Cl)cc(Cl)c3)c(N)n2)CC1,5 +1666,CN1CCN(c2ncc(C(=O)O)nc2)CC1,5 +1667,CN1CCN(c2ncc(CNC(=O)NC3c4ccccc4CC3O)cc2)CC1,13 +1668,CN1CCN(c2ncnc3sc4c(c23)CCCCC4)CC1,8 +1669,CN1CCN(c2ncnc3scc(-c4ccccc4Cl)c23)CC1,8 +1670,CN1CCN(c2nnc(C(=O)O)cc2)CC1,8 +1671,CN1CCN2c3ccccc3Cc3ccccc3C2C1,16 +1672,CN1CCOC(c2ccccc2)c2ccccc2C1,8 +1673,CN1CCS(=O)(=O)CC1CC(=O)O,13 +1674,CN1CCc2c(C1)sc1nc(=S)[nH]c(Nc3ccccc3)c21,5 +1675,CN1CCc2c(sc(NC(=O)c3cc(-c4ccccc4)nc4ccccc34)c2C(N)=O)C1,16 +1676,CN1CCc2c(sc3nc(=S)[nH]c(Nc4ccccc4)c23)C1,8 +1677,CN1CCc2cc3c(cc2C(=O)Cc2c(C1)c1c(cc2)OCO1)OCO3,5 +1678,CN1CCc2cc3c(cc2C(=O)Cc2cc4c(cc2C1)OCO4)OCO3,8 +1679,CN1CCc2ccccc2C1CNC(=O)c1cc(Cl)c(Cl)cc1,8 +1680,CN1CCc2nc(NC(=O)c3cccc(F)c3)sc2C1,10 +1681,CN1C[C@@H](Nc2c(Br)c(=O)n(C)nc2)C[C@@H](c2ccccc2)C1,5 +1682,CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3c4c(c[nH]c4ccc3)C[C@H]21,45 +1683,CN1C[C@H](Nc2c(Br)c(=O)n(C)nc2)C[C@H](c2ccccc2)C1,5 +1684,CN1Cc2c(ccc(Cl)c2)-n2c(nnc2C2CCC(Oc3ccccn3)CC2)C1,5 +1685,CN1Cc2c(ccc3c2OCO3)-c2ccc3cc4c(cc3c21)OCO4,8 +1686,CN1Cc2c(ccc3c2OCO3)[C@@H]2[C@H]1c1cc3c(cc1C[C@@H]2O)OCO3,13 +1687,CN1c2ccc(F)cc2N(CC(=O)N2CCOCC2)S1(=O)=O,5 +1688,CN1c2ccc(F)cc2N(CCNC(=O)C(C)(C)Oc2ccc(Cl)cc2)S1(=O)=O,9 +1689,CN=S(=O)(c1ccc(NS(=O)(=O)CCOC)cc1)N(C)C,16 +1690,CN=S1(=O)CCC2(CC1)CN(CC(C)c1ccccc1)CCO2,8 +1691,CN=S1(=O)CCCC2(CCCN2C(=O)CCCc2cc3ccccc3cc2)C1,8 +1692,CNC(=O)C(NC(=O)C1CC1c1ccc(C(F)(F)F)cc1)c1ccccc1,29 +1693,CNC(=O)C1(NC(=O)c2nc3ccccc3c(C)c2)CCCC1,8 +1694,CNC(=O)C1CCCCN1C(=O)Cc1csc(-c2cnccc2)n1,5 +1695,CNC(=O)C1CCCN1S(=O)(=O)c1c(C(=O)O)scc1C,7 +1696,CNC(=O)C1CCS(=O)(=O)C12CN(C(=O)c1n[nH]c(C(F)(F)F)c1C)C2,18 +1697,CNC(=O)C1CN(C(=O)c2c(OCC3CC3)cccc2Cl)C1,10 +1698,CNC(=O)C1CN(S(=O)(=O)CC(C(C)C)C(C)C)CCO1,8 +1699,CNC(=O)CC1CCN(C(=O)Cc2cocc2)CC1,8 +1700,CNC(=O)CN1CCC(NC(=O)NC(C)C2CC3CCC2C3)CC1,18 +1701,CNC(=O)CN1CCN(C(=O)c2nc3ccccc3nn2)CC1,5 +1702,CNC(=O)Cc1ccc(NC(=O)c2cccnc2SC)cc1,19 +1703,CNC(=O)NC(=O)CSc1c2c(-c3cc(OC)ccc3)csc2ncn1,5 +1704,CNC(=O)NC(=O)Cn1c2c(CCC2)c(=O)n2nc(-c3cccc(C)c3)cc12,13 +1705,CNC(=O)O[C@H]1COc2c(cc(N3CCN(C4COC4)CC3)cc2)[C@@H]1NC(=O)c1ccc(F)cc1,44 +1706,CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCO)S(C)(=O)=O)c(C3CC3)cc12,13 +1707,CNC(=O)c1c(C)oc2c1ccc(Oc1ncnc3cc(OC)c(OC)cc13)c2,11 +1708,CNC(=O)c1c(NCc2ccc(C#N)cc2)ccc(Cl)c1,18 +1709,CNC(=O)c1cc(NC(=O)c2c(C3CC3)oc(-c3ccccc3)n2)ccc1,26 +1710,CNC(=O)c1cc(NC(=O)c2ccnn2C)c(C)cc1,18 +1711,CNC(=O)c1cc2ccccc2[nH]1,13 +1712,CNC(=O)c1ccc(CNC(=O)N2CCC(C3CCOCC3)C2)cc1,15 +1713,CNC(=O)c1ncc(C(=O)N2CCN(Cc3cc(C)no3)CC2)cc1,8 +1714,CNC(=O)c1nccc(Oc2ccc(NC(=O)Nc3c(F)ccc(C(F)(C(F)(F)F)C(F)(F)F)c3)cc2)c1,23 +1715,CNC(=O)c1nn(C)c2c1cc(Nc1nccc(-n3cc(CN(C)C)c(C)n3)n1)cc2,8 +1716,CNC(=O)c1nnc(NC(=O)N2CCCC2(C)Cc2ccccc2)cc1,8 +1717,CNC1CCCN(C(=O)CCNC(=O)N2CCc3ccccc3C2)C1,8 +1718,CNCCCC12CCC(c3ccccc31)c1ccccc12,16 +1719,CNCCOc1ccccc1C(C)(C)Nc1nccn(-c2c(C)ccc(C(=O)NC3CC3)c2)c1=O,5 +1720,CNCc1cn(S(=O)(=O)c2cnccc2)c(-c2ccccc2F)c1,23 +1721,CNS(=O)(=O)C1CCN(Cc2nnc(-c3ccc(Cl)cc3)n2C)CC1,21 +1722,CNS(=O)(=O)CC1CCC(N(C)c2c3cc[nH]c3ncn2)CC1,41 +1723,CNS(=O)(=O)CCn1cc(-c2c(Cl)cc(OC)cc2)nn1,13 +1724,CNS(=O)(=O)Cc1cc2c(cc1)[nH]cc2CCN(C)C,16 +1725,CNS(=O)(=O)c1cccc(C(C)NC(=O)c2c(-c3ccccc3F)[nH]nc2)c1,23 +1726,CNc1nc(-c2cccc(-c3csc(NC)n3)n2)cs1,8 +1727,CNc1nc(-c2nc(-c3csc(NC)n3)ccc2)cs1,5 +1728,CNc1nc(C)c(-c2nc(Nc3cc(S(N)(=O)=O)ccc3)ncc2F)s1,13 +1729,CNc1nc(NC2CCN(Cc3ccc4c(c3C)cc(C#N)n4CC34CC(NC=O)(C3)C4)CC2)c2cc(CC(F)(F)F)sc2n1,4 +1730,CNc1nc(SCC(N)=O)nc2nc3c(CCCC3)c(-c3cccs3)c12,5 +1731,CNc1nc2ccccc2c(C(=O)O)c1,5 +1732,CNc1ncc(-c2nnnn2-c2ccc(F)cc2)c(C(F)(F)F)n1,16 +1733,CNc1ncc2cc(-c3c(Cl)cc(-c4cccc(C)n4)cc3)c(=O)n(CC3OCC(N)CO3)c2n1,10 +1734,CNc1nccc(CN(C2CCC(N)CC2)S(=O)(=O)c2ccc(S(=O)(=O)N(Cc3ccc(Cl)cc3)C3CCCC3)cc2)n1,20 +1735,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC(=O)c3ccco3)CS[C@H]12)c1csc(N)n1,23 +1736,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1csc(N)n1,18 +1737,CO/N=C/NC(=O)c1c(C)cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1,5 +1738,COC(=O)/C(=C1/OC(=O)C(c2ccccc2)=C1O)c1ccccc1,5 +1739,COC(=O)C(C)CN(CCNC(C)=O)C(=O)c1ccc(C(F)(F)F)cc1,15 +1740,COC(=O)C(C)n1c(CN2CCOCC2)nc2c1c(=O)[nH]c(=O)n2C,8 +1741,COC(=O)C(CC(C)C)NC(=O)CC(c1ccccc1)c1ccccc1,5 +1742,COC(=O)C(CC(C)C)NC(=O)CCCNC(=O)c1ccc(C(C)(C)C)cc1,16 +1743,COC(=O)C(CC(C)C)NC(=O)CCCNC(=O)c1ccc(OC)cc1,18 +1744,COC(=O)C(Cc1ccccc1)NC(=O)CCCNC(=O)c1cc(OC)ccc1,18 +1745,COC(=O)C(Cc1ccccc1)NC(=O)c1cc2c(cco2)n1Cc1ccccc1F,5 +1746,COC(=O)C(Nc1ccccc1Cl)(c1cc(C)c(O)c(C)c1)C(F)(F)F,5 +1747,COC(=O)C(O)(CC(=O)O)C(OC(=O)/C=C/c1ccc(O)cc1)C(=O)O,10 +1748,COC(=O)C1=C(C)NC(c2c(F)cc(F)cn2)=NC1c1c(Cl)cc(F)cc1,12 +1749,COC(=O)C1=C(C)Nc2nnnn2C1c1cccc(OC)c1,18 +1750,COC(=O)C1=C(N)Oc2cc(C)oc(=O)c2C1c1ccccc1F,10 +1751,COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C\COC(=O)c2cc(OC)c(OC3OC(CO)C(O)C(O)C3O)cc2)C1CC(=O)OCCc1ccc(O)cc1,13 +1752,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1C=C[C@]21C=C([C@H](C)OC(=O)/C=C/c2ccc(O)cc2)C(=O)O1,10 +1753,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1CC(OC)O[C@@H]2C,13 +1754,COC(=O)C1C(CC(C)=O)C=CC(O)C12Oc1cc(C)cc(O)c1C2=O,10 +1755,COC(=O)C1C(c2cc(F)ccc2)c2c(CC1(C)O)[nH][nH]c2=O,16 +1756,COC(=O)C1C(c2cccc(F)c2)c2c([nH][nH]c2=O)CC1(C)O,26 +1757,COC(=O)C1CCc2nnc(CNC(=O)c3ccco3)n2C1,8 +1758,COC(=O)C1CCc2nnc(Cn3nc(C)cc3C)n2C1,8 +1759,COC(=O)C1c2c(/C=C/C(=O)OC(Cc3cc(O)c(O)cc3)C(=O)O)ccc(O)c2OC1c1cc(O)c(O)cc1,10 +1760,COC(=O)CCCNC(=O)C(CC(C)C)NC(=O)c1ccc(C(C)(C)C)cc1,16 +1761,COC(=O)CCCNC(=O)C(CC(C)C)NC(=O)c1ccc(OC)cc1,23 +1762,COC(=O)CCCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C)cc1,14 +1763,COC(=O)CCNC(=O)C(CC(C)C)NC(=O)c1ccc(Cl)cc1,22 +1764,COC(=O)CN1N=C(C(=O)N2CCCCCC2)S(=O)(=O)c2ccccc21,8 +1765,COC(=O)CNC(=O)c1csc(-c2cc3ccccc3n2C)n1,13 +1766,COC(=O)COc1ccc(NC(=O)C(C)CN)c2ccccc12,8 +1767,COC(=O)CSC1CCN(C(=O)Cc2ccccc2Cl)C1,5 +1768,COC(=O)CSc1nc(-c2ccccc2)nc2c1CCCC2,5 +1769,COC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C)c2C)-n2c(C)nnc12,8 +1770,COC(=O)C[C@H]1C(C)(C)[C@H](OC(=O)c2ccccc2)C2CC3=C4CC(=O)O[C@@H](c5cocc5)[C@]4(C)CCC3[C@@]1(C)C2=O,5 +1771,COC(=O)Cn1c(Sc2cccc(Cl)c2)nc2c(=O)n(C)c(=O)n(C)c21,8 +1772,COC(=O)N1CC[C@@H]2[C@H]1CCC[C@@]2(O)C#Cc1cccc(C)c1,5 +1773,COC(=O)N1CCc2c(cc(NC(=O)NC3CCOCC3)cc2)C1,20 +1774,COC(=O)N1CCc2ccc(NC(=O)NC3CCOCC3)cc2C1,23 +1775,COC(=O)N1CCc2ccccc2C1C(=O)Nc1ccc(F)c(Cl)c1,26 +1776,COC(=O)Nc1c(F)ccc(NC(=O)c2cc3c(cc2)c(=O)n(-c2ccccc2)c(=O)[nH]3)c1,5 +1777,COC(=O)Nc1ccc(S(=O)(=O)N2CCCN(C3CCOC3)CC2)cc1,12 +1778,COC(=O)Nc1nc(SCc2cc(C(F)(F)F)ccc2)n[nH]1,8 +1779,COC(=O)Nc1nc(SCc2cccc(C(F)(F)F)c2)n[nH]1,5 +1780,COC(=O)Nc1nc2ccc([S+]([O-])c3ccccc3)cc2[nH]1,10 +1781,COC(=O)[C@@H](Cc1ccc(-c2cn(C)c(C(C)=O)n2)cc1)NC(=O)OC(C)(C)C,5 +1782,COC(=O)[C@H](CCSC)NC(=O)Cn1ccc2c1ccc(OCc1ccccc1)c2,5 +1783,COC(=O)[C@H](CCSC)NC(=O)c1c2ccc(F)cc2nc(-c2ccccn2)c1,8 +1784,COC(=O)[C@H](Cc1c[nH]c2ccccc12)N(Cc1ccccc1)Cc1ccccc1,8 +1785,COC(=O)[C@H](Cc1ccc(-c2cn(C)c(C(C)=O)n2)cc1)NC(=O)OC(C)(C)C,12 +1786,COC(=O)[C@H](Cc1ccccc1)NC(=O)C(C)Oc1cc2c(cc1)c(-c1ccccc1)cc(=O)o2,15 +1787,COC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1,8 +1788,COC(=O)[C@H](Cc1ccccc1)NC(=O)c1c2c(C)noc2nc(C)c1,10 +1789,COC(=O)[C@H](c1ccccc1Cl)N1CCC2SC(=O)C=C2C1,5 +1790,COC(=O)[C@H]1O[C@@H](Oc2cc3oc(-c4ccc(O)cc4)cc(=O)c3c(O)c2O)[C@H](O)[C@@H](O)[C@@H]1O,13 +1791,COC(=O)c1c(-c2ccccc2)nc2n(C)c3ccccc3n12,8 +1792,COC(=O)c1c(C)c(C(O)=C2C(=O)C(=O)N(Cc3cnccc3)C2c2ccc(C(C)C)cc2)c(C)[nH]1,16 +1793,COC(=O)c1c(COc2c(C(N)=O)cc(Cl)cc2)nccc1,8 +1794,COC(=O)c1c(N)n(-c2cc(Oc3c(C)ccc(C)c3)nc(C)n2)nc1,5 +1795,COC(=O)c1c(NC(=O)CCCC(=O)O)sc2c1CCCCC2,13 +1796,COC(=O)c1c(NC(=S)N2CCCC(C)C2)sc2c1CCC2,5 +1797,COC(=O)c1c(NC(=S)NCc2ccccc2)sc2c1CCC2,12 +1798,COC(=O)c1c(NCCC(C)C)c2cccc(Cl)c2[nH]c1=O,17 +1799,COC(=O)c1c(NCc2c(C)noc2C)c2cccc(Cl)c2[nH]c1=O,16 +1800,COC(=O)c1c(OC)cc(S(=O)(=O)NC2CCCNC2C)cc1,13 +1801,COC(=O)c1c(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)cc1,26 +1802,COC(=O)c1c2CCC(C)(C)Oc2c(OC)c2c1CCC(C)(C)O2,10 +1803,COC(=O)c1c2c(c(OC)c3c1CCC(C)(C)O3)OC(C)(C)CC2,8 +1804,COC(=O)c1c[nH]c2cc(Br)ccc12,8 +1805,COC(=O)c1c[nH]c2ccc(Br)cc12,8 +1806,COC(=O)c1cc(C(F)(F)F)nc(SCc2cccs2)c1C#N,5 +1807,COC(=O)c1cc(CN2CCN(C(=N)N)CC2)cc(C(=O)N2CCN(C(=O)c3ccc(C(=N)N)cc3)CC2)c1,8 +1808,COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1c(COc2ccccc2)occ1,5 +1809,COC(=O)c1cc(OC)c(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)c(OC)c1,5 +1810,COC(=O)c1cc(OC)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,5 +1811,COC(=O)c1cc(OC)c2OCOc2c1-c1c2OCOc2c(OC)cc1C(=O)OC,5 +1812,COC(=O)c1cc(OCc2ccccc2F)c2cc(C)ccc2n1,8 +1813,COC(=O)c1cc(S(=O)(=O)Nc2c(F)cc(F)c(-c3ccccc3)c2)c(O)c(Cl)c1,8 +1814,COC(=O)c1cc2c(ncn2C)c(F)c1Nc1ccccc1F,5 +1815,COC(=O)c1ccc(C(=O)NCC#CCOc2ccccc2OC)cc1,15 +1816,COC(=O)c1ccc(CN2CCC(c3nnc(C(C)C)o3)CC2)o1,8 +1817,COC(=O)c1ccc(CSc2ncc(CO)n2Cc2ccccc2)o1,10 +1818,COC(=O)c1ccc(CSc2nnnn2Cc2ccccc2)cc1,5 +1819,COC(=O)c1ccc(NC(=S)NC(=O)c2ccc(Cn3cc(Cl)cn3)o2)cc1,5 +1820,COC(=O)c1ccc(OC)c(-c2c(OC)cc(OC)cc2OC)c1,8 +1821,COC(=O)c1ccc(S(=O)(=O)N2CC(n3ccnn3)C2)cc1,20 +1822,COC(=O)c1cccc(C(=O)NC(=S)NCc2cccnc2)c1,13 +1823,COC(=O)c1ccccc1N(C)C(=O)CN1CCCC(O)(C(N)=O)C1,8 +1824,COC(=O)c1ccccc1NC(=O)CCc1ccc(-c2ccccc2)o1,8 +1825,COC(=O)c1ccccc1NC(=O)CN1CCC(N2CCCC2)CC1,8 +1826,COC(=O)c1ccccc1NC(=O)CNCn1cnc2ccccc21,21 +1827,COC(=O)c1ccccc1NC(=O)c1ncn(-c2ccccc2)n1,8 +1828,COC(=O)c1ccccc1NC(=O)c1oc2ccccc2c1C,4 +1829,COC(=O)c1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O,10 +1830,COC(=O)c1cn(CC(=O)NC2(c3ccc(OC(F)(F)F)cc3)CC2)nc1,22 +1831,COC(=O)c1cn(CC(=O)Nc2cccc(C)c2C)c2ccccc12,18 +1832,COC(=O)c1coc(Cn2cnc3c(c4c(CC(C)CC4)s3)c2=O)c1,8 +1833,COC(=O)c1nc(C)c2cc(Oc3ccccc3)ccc2c1O,8 +1834,COC(=O)c1nc(N(C)CC2CCCC2O)ccc1,13 +1835,COC(=O)c1nccnc1NC(=O)c1c(F)ccc(Cl)c1,5 +1836,COC(=O)c1nccnc1NC(=O)c1cc(Cl)ccc1F,5 +1837,COC(=O)c1nn(Cc2ccc(Cl)cc2)c2c1Cc1ccccc1-2,5 +1838,COC(=O)c1sc2ccccc2c1NC(=O)c1c(C)cnn1C,8 +1839,COC(=O)c1sccc1NC(=O)C1C2C=CC(O2)C1C(=O)O,5 +1840,COC(=O)c1sccc1NC(=O)CSc1ncccn1,5 +1841,COC(=O)c1sccc1NC(=O)CSc1nnnn1C,5 +1842,COC(C(=O)Nc1cn(-c2ccccc2)nn1)C1CC1,8 +1843,COC(C(=O)O)c1cn(C)nc1,8 +1844,COC(C)(C(=O)O)C(=O)NCc1ccccc1NS(C)(=O)=O,13 +1845,COC(C)c1noc(COc2c(-c3ccnn3C)cc(F)cc2)n1,8 +1846,COC(CNc1ncnc2ccc(Cl)cc12)c1ccco1,5 +1847,COC(F)(C(=O)Nc1c(C#N)c(C)c(C(=O)N2CCCCC2)s1)C(F)(F)F,13 +1848,COC(OC)C1CCN(c2ccc([C@@H]3c4ccc(O)cc4CC[C@@H]3c3ccccc3)cc2)CC1,8 +1849,COC1(C)C(O)C(=O)C(C)=C(Oc2cc(C)cc(O)c2C)C1O,5 +1850,COC1(CNC(=O)CN2C(=O)CCC2=O)Cc2ccccc2C1,10 +1851,COC1(c2cc(O)c(O)cc2)Oc2cc(O)cc(O)c2C1=O,5 +1852,COC1=C(OC)C(=O)C(CCCCCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)=C(C)C1=O,4 +1853,COC1=C(OC)[C@H](O)[C@H](C/C=C(\C)CC/C=C(\C)CCC=C(C)C)[C@@H](C)C1=O,13 +1854,COC1=CC(=O)O[C@@H](CCc2cc3c(cc2)OCO3)C1,8 +1855,COC1=CCC2=C(CCNC2Cc2cc(OC)c(O)cc2)C1,5 +1856,COC1=CCC2=C(CCNC2Cc2ccc(O)c(OC)c2)C1,5 +1857,COC1C(O)C(C)OC(OC2C(CO)O[C@@H](O[C@@H]3CC4CCC5C(CC[C@]6(C)[C@@H](C7=CC(=O)OC7)CC[C@]56O)[C@@]4(C)[C@H](OC(C)=O)C3)C(O)C2O)C1O,15 +1858,COC1C2CC3CN(C(=O)NCc4cnc(C)n4-c4ccccc4)C1C3C2,11 +1859,COC1CC(O[C@H]2CC[C@]3(C)C4CC[C@]5(C)C(C6=CC(=O)OC6)=CCC56OC46CC[C@@H]3C2)OC(C)C1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,16 +1860,COC1CCC(CNC(=O)C2NCC23CCCC3)CC1,8 +1861,COC1CCC(N2C(=O)CNc3ncc(-c4cnc(C(C)(C)O)cc4)nc32)CC1,15 +1862,COC1CCCC(C)OC(=O)Cc2c(C(=O)C1)c(O)cc(O)c2,5 +1863,COC1CCCCC1C(=O)NCc1ccc(C(=O)Nc2ccncc2)cc1,25 +1864,COC1CCCN(C(=O)Nc2c(-c3ccccc3)cncc2)C1,8 +1865,COCC(=O)N1CCN(S(=O)(=O)c2cn(C)cn2)CC1,5 +1866,COCC(=O)N1CCc2c1ccc(NC(=O)Cn1cc(Cl)cn1)c2,15 +1867,COCC(C)NC(=O)c1c(-c2ccccc2Cl)noc1C,5 +1868,COCC1(O)CCN(C(=O)Nc2cc(Oc3ccccc3Cl)ncc2)CC1,26 +1869,COCC1CCN(C(=O)c2ccc3ccc(OC)cc3c2)CC1,8 +1870,COCC1OC(=O)c2coc3c2C1(C)C1=C(C3=O)C2CCC(=O)C2(C)CC1O,5 +1871,COCCCNC(=O)Cc1cc(-c2ccc(Cl)cc2)on1,13 +1872,COCCCNC(=O)c1nc(NC(C)C)ncc1Br,8 +1873,COCCCc1c(C(=O)Nc2ccccc2-c2nc3c(ncc(CN4CCCC4)c3)s2)nc(-c2ccccc2)s1,8 +1874,COCCCn1c(-c2ccc(Br)cc2)nc2oc3ccccc3c(=O)c2c1=O,5 +1875,COCCCn1c(C2CCCCC2)nc2c(c(=O)c3c(cc(OC)cc3)o2)c1=O,13 +1876,COCCN(Cc1ccoc1)C(=O)C1COc2ccccc2O1,8 +1877,COCCN(Cc1ccoc1)C(=O)Nc1ccccc1Cl,5 +1878,COCCN(Cc1cocc1)S(=O)(=O)c1c(C)cc(C)c(C)c1,5 +1879,COCCN1CCC(NC(=O)Cc2cc(OC)ccc2)CC1,8 +1880,COCCN1CCC(NC(=O)Cc2cccc(OC)c2)CC1,8 +1881,COCCN1CCCC(NC(=O)c2cc3c(cncc3)s2)C1,13 +1882,COCCN1CCN(Cc2ccc(-c3n[nH]c4c3C(=O)c3c-4cccc3NC(=O)NN3CCOCC3)cc2)CC1,23 +1883,COCCN1CCN(c2c3nc[nH]c(=O)c3ccn2)CC1,21 +1884,COCCNC(=O)CCc1csc2nc(-c3ccccc3)cn12,20 +1885,COCCNC(=O)NCC1(c2ccc(OC)cc2)CCCC1,12 +1886,COCCNC(=O)c1c2c(=O)[nH]c3c(ccc(C)c3)n2nn1,21 +1887,COCCNC(=O)c1nnn2c1c(=O)[nH]c1cc(C)ccc12,13 +1888,COCCOC(=O)c1c(C)oc2c1cc(NS(=O)(=O)c1c(C)cc(C)cc1C)cc2,10 +1889,COCCOc1ccc(-c2cn(-c3ccccc3)c3c2c(=O)[nH]cn3)cc1,5 +1890,COCCOc1nc(-c2cnc(Cl)cc2)nc2c1CN(C(=O)c1c3ccccn3cn1)CC2,15 +1891,COCCc1nc(-c2cnc(C3CCCC3)nc2N)no1,8 +1892,COCCn1c(-c2ccnn2C)nnc1N1CCN2CCOCC2C1,8 +1893,COCCn1c(CCc2ccccc2)nnc1SCC(=O)c1ccc(Cl)cc1,5 +1894,COCCn1c(NC(=O)C2(C)CCCN(C(=O)c3ccccc3)C2)nc2ccccc21,13 +1895,COCCn1c(SC(C)C)nnc1-c1c[nH]c2ccccc12,26 +1896,COCCn1cc(-c2cc(Br)cnc2)nn1,8 +1897,COCCn1cc(C(=O)NCCc2c[nH]c3c2cc(F)cc3)c2ccccc21,15 +1898,COCCn1cc(C(=O)c2ccc(C)cc2)c(=O)c2cc(F)ccc21,8 +1899,COC[C@@]12CC[C@H](OC)[C@]34C([C@H]([C@H](OC)[C@H]13)[C@]1(O)[C@H]3[C@@H](O)[C@](O)(C[C@H]34)[C@@H](OC)[C@@H]1O)N(C)C2,10 +1900,COCc1cc(C(=O)N(C)Cc2nc(=O)c3ccccc3[nH]2)ccc1,13 +1901,COCc1cn(C2CC3CCC(C2)N3c2ncccc2C#N)nn1,8 +1902,COCc1nc(N2CCN(c3cc(Cl)ccc3)CC2)cc(OC)n1,8 +1903,COCc1nc2nccc(-c3ccc(Br)s3)n2n1,5 +1904,COCc1nn(C)cc1C(=O)O,8 +1905,COCc1nn2c(-c3ccc(Br)s3)ccnc2n1,5 +1906,CO[C@@H]1CCN(C(=O)c2cc(-n3ccnn3)ccc2)C1,5 +1907,CO[C@@H]1C[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@]45O[C@@]46CC[C@H](C4=CC(=O)OC4)[C@@]6(C)CC[C@H]35)C2)O[C@H](C)[C@@H]1O,4 +1908,CO[C@@]1(NC(=O)CSCC#N)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21,5 +1909,CO[C@@]1(NC(=O)CSC[C@@H](N)C(=O)O)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21,26 +1910,CO[C@H](C)C(=O)Nc1nc2cc3c(cc2s1)OCCO3,8 +1911,CO[C@H]1/C=C/CC/C=C/C(=O)O[C@H]([C@H](C)C(=O)CCCC2CC(=O)NC(=O)C2)C(C)=C[C@@H](C)[C@@H]1O,21 +1912,CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C2=O)c2c(O)c(/C=N/N4CCN(C5CCCC5)CC4)c(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c(O)c2c(O)c3C,23 +1913,CO[C@H]1C[C@@H](CNC(=O)c2cn(CC3CC3)nn2)N(c2ncncc2)C1,13 +1914,COc1c(-c2c(Br)cnn2C)cc(NC(=O)Nc2c(F)cc(F)cc2)cc1,18 +1915,COc1c(-c2cc(=O)[nH]c(=S)n2CC(N)=O)cc(Cl)cc1,9 +1916,COc1c(-c2ccccc2)oc2c(ccc3occc32)c1=O,10 +1917,COc1c(-c2ccccn2)cc(C(=O)N2CCC(N(C)C(C)=O)CC2)cc1,8 +1918,COc1c(-c2nn3c(C4CCN(C)CC4)nnc3s2)cc2ccccc2c1Br,5 +1919,COc1c(-n2cnc(C)c2)ccc(-c2cn(C3CCc4c(cccc4F)N(CC(F)(F)F)C3=O)nn2)c1,5 +1920,COc1c(-n2cnc(C)c2)ccc(Nc2nc3c(CCCC3c3ccccc3)s2)c1,9 +1921,COc1c(Br)cc(C(=O)O)cc1Br,5 +1922,COc1c(C#N)cc(CNC[C@H]2C[C@@H](O)CN2c2cc(N(C)C)ncn2)cc1,13 +1923,COc1c(C(=O)N2CCC(n3ccnc3)CC2)ccc(C)n1,8 +1924,COc1c(C(=O)N2CCN(C(=O)CC3CCCCC3)CC2)cccn1,8 +1925,COc1c(C(=O)N2CCN(CC3CCCCN3C)CC2)scc1,8 +1926,COc1c(C(=O)N2CCc3c(C2)[nH]cn3)ccc(Cl)c1,15 +1927,COc1c(C(=O)NC2CCNCC2)ccc(Cl)c1,5 +1928,COc1c(C(=O)NCCN2CCCCC2C)sc2c1ccc(Cl)c2,8 +1929,COc1c(C(=O)NCCn2cnc3c(scc3)c2=O)ccc(Cl)c1,19 +1930,COc1c(C(=O)Nc2cn(CCN3CCOCC3)nc2)cc(F)cc1,8 +1931,COc1c(C(=O)O)c(C)nn1C,8 +1932,COc1c(C(C)C)cc(O)c2c1CC[C@H]1C3=C(CC[C@]21C)C(=O)OC3,21 +1933,COc1c(C(N)=O)cc(S(=O)(=O)NC(C)(C)CC(=O)O)cc1,13 +1934,COc1c(C)c(=O)oc(/C=C/C=C/C=C/C(C)=C/[C@@]2(C)O[C@@H](C)[C@@](C)(O)[C@@H]2O)c1,5 +1935,COc1c(C)c(Cn2c(=O)n(Cc3ccc(F)cc3)c(=O)c3c2ccs3)ncc1C,8 +1936,COc1c(C)cc(Br)cc1C(=O)NCc1cccnc1,8 +1937,COc1c(C)cc(NC(=O)CCc2ccccc2F)cc1C,8 +1938,COc1c(C)cc(S(=O)(=O)N2CCCN(CC(=O)O)CC2)cc1,16 +1939,COc1c(C)ccc(-c2noc(C3NCCOc4ccccc43)n2)c1,5 +1940,COc1c(C)cccc1C(=O)NC(=S)Nc1cccc(C)n1,8 +1941,COc1c(C)cnc(CN2CCC(C(F)(F)F)CC2)c1C,8 +1942,COc1c(C)ncnc1N1CCC(CN(C)C(C)C)CC1,8 +1943,COc1c(CC(=O)Nc2cncc3ccccc23)cc(Cl)cc1,13 +1944,COc1c(CC(=O)c2c(O)cc3OC(C)(C)C(O)Cc3c2)ccc2c1C=CC(C)(C)O2,13 +1945,COc1c(CC=C(C)C)c(O)c2c(=O)c3c(c(O)ccc3)n(C)c2c1CC=C(C)C,16 +1946,COc1c(CC=C(C)C)c(O)c2c(=O)c3c(cc(O)c(OC)c3CC=C(C)C)oc2c1,5 +1947,COc1c(CCC(=O)O)cccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,16 +1948,COc1c(CCC(C)(C)O)c2c(cc1O)oc1c(c(O)c(CC=C(C)C)c(O)c1)c2=O,21 +1949,COc1c(CCNC(=O)C2CC23CCC(N)CC3)cc(F)cc1,8 +1950,COc1c(CCNC(=O)C2CCN(C(=O)N(C)C)CC2)ccc(C(=O)O)c1,24 +1951,COc1c(COc2c(C)cc(NC(C)=O)cc2C)cc(C2Nc3ccccc3C(=O)N2Cc2ccco2)cc1,24 +1952,COc1c(Cl)cc(CCc2nc3c(ccc(-c4c(C)onc4C)c3)n2C[C@H](C)N2CCOCC2)cc1,8 +1953,COc1c(Cl)cc(CNc2n[nH]c(-c3ccco3)c2)cc1,15 +1954,COc1c(Cl)cc(NC(=O)CN2CCCC2(C)C(=O)O)cc1,13 +1955,COc1c(Cl)cc2c(=O)c(-c3ccc(Oc4ccc(OC(F)(F)F)cc4)cc3)c(C)[nH]c2c1,9 +1956,COc1c(Cl)cc2nc(NC(=S)NC(=O)c3cc4ccccc4o3)sc2c1,13 +1957,COc1c(Cl)ccc(-c2cn(CC(=O)NC3CCCCC3)nn2)c1,16 +1958,COc1c(Cl)ccc(C(=O)NC2CCN(c3cc(=O)[nH]cn3)C2)c1,13 +1959,COc1c(Cn2nc(C)cc2C)cc(/C=N/NC(=O)COc2ccc(C(C)(C)C)cc2)cc1,8 +1960,COc1c(F)c(C(=O)O)c(F)cc1,4 +1961,COc1c(F)c(C(=O)O)ncc1,8 +1962,COc1c(F)c(F)c(Oc2nn3c(-c4cc(C)c(C(=O)NC5CC5)cc4)cnc3c(NCCC(F)(F)F)c2)cc1,22 +1963,COc1c(F)cc(C(=O)NCC(c2cccs2)n2cccn2)cc1,10 +1964,COc1c(F)cc(C(C)NC(=O)c2c[nH]c(=O)cc2OC)cc1,13 +1965,COc1c(F)cc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1,15 +1966,COc1c(NC(=O)N2CCCC2C2CCC2)cc(C(=O)N(C)C)cc1,8 +1967,COc1c(NC(=O)[C@@H](N)CO)cc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1,24 +1968,COc1c(NC(=S)NC(=O)c2c(OC)c(Cl)cc(Cl)c2)cc(NC(=O)c2ccco2)cc1,8 +1969,COc1c(Nc2cc(Nc3ccccc3S(=O)(=O)C(C)C)c3cc[nH]c3n2)ccc(N2CCC(O)CC2)c1,5 +1970,COc1c(Nc2ncc(Cl)c(Nc3ccccc3NS(C)(=O)=O)n2)ccc(N2CCOCC2)c1,16 +1971,COc1c(Nc2ncc3c(n2)N(C)c2ccccc2C(=O)N3CC(F)(F)F)ccc(N2CCN(C)CC2)c1,5 +1972,COc1c(Nc2ncc3c(n2)N(C2CCCC2)CC(F)(F)C(=O)N3C)cc(F)c(C(=O)NC2CCN(C)CC2)c1,13 +1973,COc1c(Nc2nccc(-c3cn(C)c4c3ccnc4)n2)ccc(N2CCN(C)CC2)c1,4 +1974,COc1c(O)c(C(=O)O)c2c(=O)c3c(C=C(C)OC3)oc2c1,15 +1975,COc1c(O)c(Cl)cc(C2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CCC3)c1,15 +1976,COc1c(O)c2c[n+]3c(cc2cc1)-c1cc2c(cc1CC3)OCO2,5 +1977,COc1c(O)cc(-c2cc(=O)c3c(O)cc(OC4OC(C(=O)O)C(O)C(O)C4O)cc3o2)cc1,5 +1978,COc1c(O)cc(/C=C/C(=O)O[C@@H]2[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](O[C@H]3[C@@H]4C=CO[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4[C@@]4(CO)O[C@@H]34)O[C@H]2C)cc1,16 +1979,COc1c(O)cc(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O)(C(=O)O)C[C@H]2OC(=O)/C=C/c2cc(O)c(O)cc2)cc1,16 +1980,COc1c(O)cc(C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(CO)Oc2c(OC)cc(/C=C/CO)cc2)cc1,10 +1981,COc1c(O)cc(CCC(=O)c2c(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc2O)cc1,5 +1982,COc1c(O)cc(CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)[C@@H](OC(=O)/C=C/c3cc(OC)c(O)cc3)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2O)cc1,18 +1983,COc1c(O)cc2CC(O)(CO)C(CO)C(c3cc(OC)c(OC4OC(CO)C(O)C(O)C4O)cc3)c2c1,21 +1984,COc1c(O)cc2CC[n+]3c(cc4ccc(OC)c(OC)c4c3)-c2c1,23 +1985,COc1c(O)cc2CC[n+]3c(cc4ccc5c(OCO5)c4c3)-c2c1,11 +1986,COc1c(O)cc2c(c1)CCN(C)C21Cc2c(C1=O)c1c(cc2)OCO1,8 +1987,COc1c(O)cc2c(c1)CCN(C)[C@@H]2Cc1cc(Oc2ccc(C[C@@H]3c4cc(OC)c(OC)cc4CCN3C)cc2)c(O)cc1,5 +1988,COc1c(O)cc2c(c1)CC[n+]1c-2cc2ccc(OC)c(OC)c2c1,13 +1989,COc1c(O)cc2c(c1)C[C@@](O)(CO)[C@H](CO)[C@H]2c1cc(OC)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,17 +1990,COc1c(O)cc2oc3cc(O)c(CCC(C)(C)O)c(O)c3c(=O)c2c1CC=C(C)C,21 +1991,COc1c(O)ccc(-c2nc3ccccc3s2)c1,8 +1992,COc1c(O)ccc(C(=O)OCC2=CCC3C(C(=O)O)=COC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C23)c1,13 +1993,COc1c(O)ccc(C(=O)OCCCCCCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c1,4 +1994,COc1c(O)ccc(C(=O)OC[C@H]2O[C@H](O[C@@]3(CO)O[C@@H](CO)[C@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)c1,10 +1995,COc1c(O)ccc(C(CO)C(OC2OC(CO)C(O)C(O)C2O)c2cc(OC)c(O)cc2)c1,5 +1996,COc1c(O)ccc(C(O)C(CO)Oc2c(OC)cc(CCCOC3OC(CO)C(O)C(O)C3O)cc2)c1,10 +1997,COc1c(O)ccc(C(O)C2COC(c3cc(OC)c(OC4OC(CO)C(O)C(O)C4O)cc3)C2CO)c1,18 +1998,COc1c(O)ccc(C2NN=C3SC=C(c4ccccc4)N3N2)c1,5 +1999,COc1c(O)ccc(C2OC(c3cc(OC)c(OC)cc3)C(C)C2C)c1,5 +2000,COc1c(O)ccc(C[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Cc2cc(OC)c(O)cc2)c1,36 +2001,COc1c(O)ccc(C[C@@]2(O)CO[C@@H](c3cc(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)[C@H]2CO)c1,16 +2002,COc1c(O)ccc(OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)c1,10 +2003,COc1c(O)ccc([C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2CO[C@H](c3cc(OC)c(O)cc3)[C@H]2CO)c1,5 +2004,COc1c(O)ccc([C@H]2OC[C@](O)(Cc3cc(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)[C@@H]2CO)c1,21 +2005,COc1c(OC)c(O)c2c(=O)cc(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)oc2c1,13 +2006,COc1c(OC)c(O)c2c(=O)cc(-c3ccccc3)oc2c1,13 +2007,COc1c(OC)c(O)c2c(c1)C[C@H](C)[C@H](C)Cc1cc(OC)c(OC)c(OC)c1-2,13 +2008,COc1c(OC)c(O)c2cc1CCCCC(O)CCc1cc-2c(O)cc1,5 +2009,COc1c(OC)c(OC)c(CN2CCNCC2)cc1,24 +2010,COc1c(OC)c(OC)c2c(c1)C[C@H](C)[C@](C)(O)[C@@H](OC(=O)c1ccccc1)c1cc3c(OCO3)c(OC)c1-2,5 +2011,COc1c(OC)c(OC)c2c(c1)[C@H](OC(=O)c1ccccc1)[C@@](C)(O)[C@@H](C)Cc1cc3c(OCO3)c(OC)c1-2,5 +2012,COc1c(OC)c(OC)c2oc(=O)ccc2c1,8 +2013,COc1c(OC)c(OC)cc(-c2cc(OP(=O)(O)O)cc(-c3cc(OC)c(OC)c(OC)c3)c2)c1,7 +2014,COc1c(OC)c2c(c(O)c1)c(=O)cc(-c1ccccc1)o2,5 +2015,COc1c(OC)c2c(cc1)cnn(CC(=O)Nc1ccc(OCCN(C)C)cc1)c2=O,8 +2016,COc1c(OC)c2c[n+]3c(-c4cc5c(cc4CC3)OCO5)c(Cc3ccccc3F)c2cc1,5 +2017,COc1c(OC)cc(-c2cc(=O)c3c(O)c(OC)c(OC)c(OC)c3o2)cc1,4 +2018,COc1c(OC)cc(-c2cc(=O)c3c(o2)c(OC)c(OC)c(OC)c3OC)cc1,5 +2019,COc1c(OC)cc(C(=O)N2CCC(Nc3nc(C)ncc3)CC2)cc1,13 +2020,COc1c(OC)cc(C(C)NC(=O)CN2CCCCCCC2=O)cc1,5 +2021,COc1c(OC)cc(C2C(C(=O)NCCc3c[nH]c4ccccc34)c3ccccc3C(=O)N2C)cc1,18 +2022,COc1c(OC)cc(C2N=C(N)Nc3nc4ccccc4n32)c(OC)c1,13 +2023,COc1c(OC)cc(CCN(C)CCCC(C#N)(c2cc(OC)c(OC)c(OC)c2)C(C)C)cc1,8 +2024,COc1c(OC)cc(CCN(C)CCCN2CCc3cc(OC)c(OC)cc3CC2=O)cc1,16 +2025,COc1c(OC)cc(CCN(C)CCCOc2ccc(S(=O)(=O)c3c4ccccn4cc3C(C)C)cc2)cc1,8 +2026,COc1c(OC)cc(CCN2C(=O)CC(N3CCN(c4ccc(F)cc4)CC3)C2=O)cc1,8 +2027,COc1c(OC)cc(CCN2CCN(CCCc3ccccc3)CC2)cc1,8 +2028,COc1c(OC)cc(CCO[C@@H]2CCCC[C@H]2N2CC[C@@H](O)C2)cc1,16 +2029,COc1c(OC)cc(CCO[C@@H]2O[C@H](CO[C@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](OC(=O)/C=C/c3cc(O)c(O)cc3)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2O)cc1,13 +2030,COc1c(OC)cc(CC[C@@H](O)c2cc(OCC(=O)OC(C)(C)C)ccc2)cc1,5 +2031,COc1c(OC)cc(CNCc2csc(-c3cc4c(cc3)OCO4)n2)cc1,8 +2032,COc1c(OC)cc(C[C@H]2COC(=O)[C@@H]2Cc2cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)cc1,25 +2033,COc1c(OC)cc(C[N+]2(CCOCCC3CCC4CC3C4(C)C)CCOCC2)c(Br)c1,16 +2034,COc1c(OC)cc(NC(=O)CSc2nccnc2Sc2ccc(C)cc2)cc1,5 +2035,COc1c(OC)cc(S(=O)(=O)N2CCCN(S(=O)(=O)c3cc(OC)c(OC)cc3)CC2)cc1,7 +2036,COc1c(OC)cc([C@@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2cc(OC)c(OC3OC(CO)C(O)C(O)C3O)cc2)cc1,13 +2037,COc1c(OC)cc([C@@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)cc1,22 +2038,COc1c(OC)cc([C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2cc(OC)c(O[C@@H]3O[C@H](CO)C(O)[C@H](O)[C@H]3O)cc2)cc1,13 +2039,COc1c(OC)cc2C3=CC(=O)C(CC(C)C)CN3CCc2c1,6 +2040,COc1c(OC)cc2CN(C(=O)/C=C/c3c(-c4ccccc4)n(C)c4c3cccn4)CCc2c1,8 +2041,COc1c(OC)cc2c(N3CCN(c4ccccc4OC)CC3)nc(C3CC3)nc2c1,6 +2042,COc1c(OC)cc2c(Nc3c(F)cc(Cl)cc3)ncnc2c1,23 +2043,COc1c(OC)cc2c(Nc3cc(Cl)ccc3)ncnc2c1,18 +2044,COc1c(OC)cc2c(Oc3cccc(NC(=O)Nc4noc(C(C)(C)C(F)(F)F)c4)c3)ncnc2c1,26 +2045,COc1c(OC)cc2c(c1)CC(C)(C)n1c-2cc2nc3ccccc3nc21,6 +2046,COc1c(OC)cc2c(c1)CCN(C)[C@@H]2Cc1cc(Oc2c(OC)cc3CCN(C)[C@H](Cc4ccc(O)cc4)c3c2)c(O)cc1,22 +2047,COc1c(OC)cc2c(c1)CCN(C)[C@@H]2Cc1ccc(O)cc1,8 +2048,COc1c(OC)cc2c(c1)CCN(CCc1ccc(Cl)cc1)C2C,8 +2049,COc1c(OC)cc2c(c1)OCC1Oc3c(CC=C(C)C)c(O)cc(O)c3C(=O)C21O,5 +2050,COc1c(OC)cc2c(c1)OC[C@H]1Oc3c(ccc4c3C[C@H](C(C)(C)O)O4)C(=O)[C@@]21O,5 +2051,COc1c(OC)cc2oc(=O)ccc2c1,5 +2052,COc1c(OC/C=C(\C)CC/C=C(/C)CCC=C(C)C)c(O)c2CN(C(CCC(=O)O)C(=O)O)C(=O)c2c1,16 +2053,COc1c(OCCCN2CCCC2)cc2nc(-c3ccc(C)o3)cc(NCC3CCN(C)CC3)c2c1,5 +2054,COc1c(OCCOCCN(C)C)cc2nc(N3CCCN(C)CC3)nc(NC3CCN(C)CC3)c2c1,8 +2055,COc1c(OCc2c(Cl)cc(Cl)cc2)ccc(/C=N/NC(=O)c2c(C)nc(N)s2)c1,10 +2056,COc1c(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccc(O)cc3)cc(=O)c2c1O,10 +2057,COc1c(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccccc3O)cc(=O)c2c1O,16 +2058,COc1c(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)ccc(C(C)=O)c1,10 +2059,COc1c(S(=O)(=O)N2CCN(CCC(=O)O)CC2)cc(C)cc1,21 +2060,COc1c(S(=O)(=O)N2CCN=C2C)ccc(Cl)c1Cl,5 +2061,COc1c(S(=O)(=O)N2CCc3c2ccc(-c2ccncc2)c3)cc(F)cc1,5 +2062,COc1c(S(=O)(=O)NC2(c3nc(-c4ccncc4)no3)CCCCC2)cc(Cl)cc1,10 +2063,COc1c(S(=O)(=O)NCc2cccnc2)ccc(Cl)c1Cl,12 +2064,COc1c/c(=C2\C=c3ccccc3=N2)[nH]/c1=C\c1c(C)cc(C)[nH]1,13 +2065,COc1c2C(=O)c3ccccc3C(=O)c2cc(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c1CO,15 +2066,COc1c2CNC(=O)c2cc(OCC(O)C(C)(C)O)c1C,10 +2067,COc1c2c(=O)c3c(O)c4c(cc3oc2ccc1)OC1(C)CCCC4O1,8 +2068,COc1c2c(=O)c3c(O)cccc3oc2cc2c1[C@]1(O)C=CO[C@@H]1O2,15 +2069,COc1c2c(C)cn(C3CC3)c2cc(C(=O)N2CCC3(CC2)CC(=O)c2c(ccc(-c4cc(C(=O)O)cnc4)c2)O3)c1,13 +2070,COc1c2c(O)ccc(C3OC(C)C(O)C(C)(O)C3O)c2c2oc(=O)c3c(c(OC)cc(C)c3)c2c1,5 +2071,COc1c2c(ccc1)ccn2CCC(=O)N[C@@H](Cc1ccccc1)C(=O)O,10 +2072,COc1c2c(ccc1)ccn2CCC(=O)N[C@H](CCCNC(N)=O)C(=O)O,13 +2073,COc1c2cc(CCCCC(O)CCc3cc-2c(O)cc3)c(O)c1OC,5 +2074,COc1c2ccoc2c(OC)c2c1ccc(=O)o2,13 +2075,COc1c2oc(-c3cc(O)c(O)cc3)c(O)c(=O)c2c(O)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,10 +2076,COc1c2oc(C(=O)O)c(C)c2ccc1,5 +2077,COc1c2oc3c(c(O)cc(O)c3OC)c(=O)c2c(O)cc1,5 +2078,COc1cc(/C=C/C(=O)N2CCC=CC2=O)cc(OC)c1OC,3 +2079,COc1cc(/C=C/C(=O)N2CCN(CC(=O)N3CCCC3)CC2)cc(OC)c1OC,16 +2080,COc1cc(/C=C/C(=O)NCCCCN)ccc1O,21 +2081,COc1cc(/C=C/C(=O)OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O,5 +2082,COc1cc(/C=C/C(=O)OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3OC(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O,18 +2083,COc1cc(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)ccc1O,24 +2084,COc1cc(/C=C/C(=O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@]2(CO)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,27 +2085,COc1cc(/C=C/c2cc(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,13 +2086,COc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)N1CCN(c2cccc(Cl)c2)CC1,13 +2087,COc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)N1CCOCC1,5 +2088,COc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)NCCC(c1ccccc1)c1ccccc1,26 +2089,COc1cc(=O)n(-c2ccccc2)cc1C(=O)NCCn1cccc1,8 +2090,COc1cc(=O)oc(C(C)C(C)O)c1CO,18 +2091,COc1cc(=O)oc(C(NC(C)=O)C(C)C)c1,21 +2092,COc1cc(C(=O)N/N=C/c2ccc(C)o2)ccc1OC(C)C,13 +2093,COc1cc(C(=O)N2CCn3cnnc3C2)c(O)cc1,10 +2094,COc1cc(C(=O)NC2CCCC2)cc(OC)c1Br,10 +2095,COc1cc(C(=O)NCc2ccccn2)cc(OC)c1OC,8 +2096,COc1cc(C(=O)NCc2nc(=O)c(C)c(C)[nH]2)cc(OC)c1OC,16 +2097,COc1cc(C(=O)NCc2nnnn2C2CCCCC2)cc(OC)c1OC,32 +2098,COc1cc(C(=O)Nc2c(C(C)C)cc(O)c(C)c2)cc(OC)c1OC,16 +2099,COc1cc(C(=O)Nc2onc3c2CCC3)cc(OC)c1OC,18 +2100,COc1cc(C(=O)OCCSc2nc(C)c3cc(C)c(C)cc3n2)cc(OC)c1,5 +2101,COc1cc(C(=O)OCc2cc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)cc(OC)c1O,12 +2102,COc1cc(C)c(C)cc1S(=O)(=O)NCC(C)(O)c1ccco1,5 +2103,COc1cc(C)c(C)cc1S(=O)(=O)NCCC(O)c1ccco1,5 +2104,COc1cc(C)c(S(=O)(=O)NCCc2nc(-c3ccco3)cn2C)cc1,6 +2105,COc1cc(C)cc(CNC(=O)N2CCOCC2)c1,16 +2106,COc1cc(CC(=O)N2CCC(c3ccccc3)C2)ccc1O,8 +2107,COc1cc(CN(CCO)C(=O)CC2CCCCCC2)c(OC)cc1,5 +2108,COc1cc(CNC(=O)c2cc(C(F)(F)F)nc(C)n2)ccn1,8 +2109,COc1cc(CNC(=O)c2ncc(F)cc2C)cc(OC)c1OC,5 +2110,COc1cc(CNC2CC2)ccc1OCc1ccc(F)cc1,5 +2111,COc1cc(CNC2CCCCCC2)ccc1OCC(N)=O,5 +2112,COc1cc(CNCC(O)c2ccccc2)ccc1OCc1c(F)cccc1Cl,8 +2113,COc1cc(CNCCN(C)C)ccc1OCCc1ccccc1,8 +2114,COc1cc(CO)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,10 +2115,COc1cc(COC2OC(CO)C(O)C(O)C2O)cc(OC)c1O,5 +2116,COc1cc(CSc2nc(=O)n3ccccc3n2)cc(OC)c1,8 +2117,COc1cc(F)cc(CNC(=O)N2CCN(C3CC3)C(=O)C2)c1,20 +2118,COc1cc(N2CCC(N(C)c3nc(C)cc(C)n3)C2=O)cc(OC)c1,8 +2119,COc1cc(N2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)nc(OC)n1,5 +2120,COc1cc(N2CCN(c3ccn4nccc4n3)CC2)ncn1,8 +2121,COc1cc(N2CCN(c3ncnc4cc(C)[nH]c34)CC2)ncn1,21 +2122,COc1cc(NC(=O)C2CCN(S(=O)(=O)c3cn(C(C)C)cn3)CC2)cc(OC)c1,24 +2123,COc1cc(NC(=O)NCc2c(-n3ccnc3)nccc2)c(OC)cc1,19 +2124,COc1cc(NC(=O)c2c(C)n(Cc3ccncc3)nn2)cc(OC)c1,5 +2125,COc1cc(NC(=O)c2cc(=O)c(OCc3ccccc3)co2)cc(OC)c1OC,25 +2126,COc1cc(NC(=O)c2ccc3nc(C4CC4)cn3n2)cc(OC)c1,8 +2127,COc1cc(NC(=O)c2cccc(Br)c2)ccc1N1CCCC1=O,18 +2128,COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1,13 +2129,COc1cc(NS(=O)(=O)c2ccc3ccccc3c2)ccc1N1CCCC1=O,15 +2130,COc1cc(Nc2c3cc(Br)ccc3ncc2)cc(OC)c1OC,13 +2131,COc1cc(O)c(C(=O)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(C)=O)c(C(=O)Oc3cc(O)c(C(=O)NC(C)C(=O)O)c(C)c3)c(C)c2)c(C)c1,16 +2132,COc1cc(O)c(C2=CC(=O)OC2Cc2ccc(O)cc2)cc1,10 +2133,COc1cc(O)c2c(=O)c(OC)c(-c3ccccc3)oc2c1,8 +2134,COc1cc(O)c2c(=O)c(O[C@@H]3O[C@@H](CO)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(-c3ccc(O)cc3)oc2c1,16 +2135,COc1cc(O)c2c(=O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)c(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)oc2c1,20 +2136,COc1cc(O)c2c(=O)cc(C)oc2c1,6 +2137,COc1cc(OC)c(C(=O)NCc2cccnc2)cc1OC,8 +2138,COc1cc(OC)c(C2=NN(S(C)(=O)=O)C(c3cccs3)C2)cc1,8 +2139,COc1cc(OC)c(CNCCCSc2ncccn2)cc1,5 +2140,COc1cc(OC)c(N2C(=O)CSC2c2cc(Br)ccc2)cc1,5 +2141,COc1cc(OC)c(OC)cc1CNC(C)c1ccccc1,5 +2142,COc1cc(OC)c2c(=O)c(C(=O)c3ccccc3)c[nH]c2c1,19 +2143,COc1cc(OC)c2c(=O)c(OC)c(-c3ccccc3)oc2c1,8 +2144,COc1cc(OC)c2c(=O)cc(-c3ccccc3)oc2c1OC,8 +2145,COc1cc(OC)c2ccc(=O)oc2c1,8 +2146,COc1cc(OC)cc(-c2nc3c4ccccc4[nH]c(=O)n3n2)c1,5 +2147,COc1cc(OC)cc(C(C(=O)O)N2CCOCC2)c1,8 +2148,COc1cc(OC)cc(N2CCN(C(=O)Nc3c(OC)nc4ccc(F)cc4n3)CC2)c1,13 +2149,COc1cc(OC2OC(CO)C(O)C(O)C2O)cc(O)c1,5 +2150,COc1cc(OCC(=O)NCC(c2cccs2)N2CCOCC2)ccc1,8 +2151,COc1cc(OCc2nc(CC(=O)NC3CCCCC3)no2)ccc1,5 +2152,COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(CCC(=O)O)cc1,10 +2153,COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1OC,5 +2154,COc1cc(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1,16 +2155,COc1cc(Oc2c(C)nc(N)nc2-c2c(O)cc(OC)cc2)ccc1,8 +2156,COc1cc(S(=O)(=O)N(C)C2CCCCC2)c(OC)cc1Cl,5 +2157,COc1cc(S(=O)(=O)N2CCN(c3cc(-n4ccnc4C)ncn3)CC2)c(C)cc1C,9 +2158,COc1cc(S(=O)(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)c(OC)cc1,10 +2159,COc1cc(S(=O)(=O)NC2CCCNC2)c(OC)cc1Br,5 +2160,COc1cc(S(=O)(=O)NCC2(C(=O)O)CCOCC2)cnc1,16 +2161,COc1cc(S(=O)(=O)NCC2CC(N(C)C)C2)c(C(=O)O)cc1,16 +2162,COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O,20 +2163,COc1cc2[nH]cc(C(=O)c3ccccc3)c(=O)c2cc1OC,13 +2164,COc1cc2c(=O)c(-c3ccc(O)cc3)coc2cc1O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,15 +2165,COc1cc2c(C(=O)NC(Cc3ccccc3)C(N)=O)cnn2cc1,28 +2166,COc1cc2c(C(=O)OC3(C)CC(O)C(O)C=C23)c(O)c1,10 +2167,COc1cc2c(C(=O)O[C@@]3(C)C[C@H](O)[C@@H](O)C=C23)c(O)c1,10 +2168,COc1cc2c(c(OC)c1)c(=O)c(OCCCCN1CCN(C(=O)c3ccncc3)CC1)c(-c1cc(OC)c(OC)c(OC)c1)o2,8 +2169,COc1cc2c(c(OC)c1)c(C)c(CC(=O)NCC1(N3CCN(C)CC3)CCCCC1)c(=O)o2,8 +2170,COc1cc2c(cc1)OCC(C(=O)N1CCC(C(=O)O)CC1)=C2,13 +2171,COc1cc2c(cc1)OCC[C@H]2n1cc(CN2CCNC(=O)C2)nn1,5 +2172,COc1cc2c(cc1)[nH]c(O)c2-c1c(N=O)c2ccccc2[nH]1,5 +2173,COc1cc2c(cc1)c(=O)n(CC1CCN(CCn3cc(C)cn3)CC1)cn2,5 +2174,COc1cc2c(cc1)cc(C(C)C(=O)Oc1ccc(C(N)=S)cc1)cc2,15 +2175,COc1cc2c(cc1)nc(SCc1ncc(C)c(OC)c1C)[nH]2,11 +2176,COc1cc2c(cc1)oc(=O)c(-c1nnc(NC3CCCCC3)s1)c2,8 +2177,COc1cc2c(cc1)occ2C(=O)c1ccc(N=C(C)N(C)C)cc1,8 +2178,COc1cc2c(cc1C(=O)NCCc1c[nH]c3ccccc13)OCCCO2,18 +2179,COc1cc2c(cc1OC)C(c1ccc(Br)cc1)=NNC(C)C2,8 +2180,COc1cc2c(cc1OC)C1=CC(=O)C(CC(C)C)CN1CC2,5 +2181,COc1cc2c(cc1OC)C1CC(c3ccccc3)CCN1CC2,8 +2182,COc1cc2c(cc1OC)CN(c1ncc(Cl)cc1F)CC2,8 +2183,COc1cc2c(cc1OC)[C@@H](Cc1ccc(O)c(Oc3cc4c(cc3OC)CCN(C)[C@@H]4Cc3ccc(O)cc3)c1)N(C)CC2,18 +2184,COc1cc2cc(-c3nnc4c(Cl)nc5ccccc5n34)c(Cl)nc2cc1,5 +2185,COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(C)=O)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2,41 +2186,COc1cc2nc(C)c(N3CCN(C)CC3)nc2cc1,8 +2187,COc1cc2nccc(Oc3cc(F)c(NC(=O)Nc4c(F)cc(F)cc4)cc3)c2cc1OC,21 +2188,COc1cc2oc(-c3ccccc3)cc(=O)c2c(OC)c1OC,11 +2189,COc1cc2oc(=O)ccc2c(OC)c1C[C@@H](O)C(C)(C)OC,8 +2190,COc1cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c(CC=C(C)C)c1OC,13 +2191,COc1ccc(-c2c(CN3C[C@@H](CN)[C@H](c4ccccc4)C3)cn[nH]2)cc1,8 +2192,COc1ccc(-c2c(O)c(=O)c3c(O)cc(O)c(CCC(C)(C)O)c3o2)cc1,2 +2193,COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1,21 +2194,COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](OC(C)=O)[C@H]5OC(C)=O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1,13 +2195,COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2)cc1O,16 +2196,COc1ccc(-c2cc(=O)c3c(cc(OC)cc3OC)o2)cc1,5 +2197,COc1ccc(-c2ccc(/C=N/NC(=O)CNc3ccccc3)o2)cc1Cl,22 +2198,COc1ccc(-c2ccc(=O)n(CCCC(=O)Nc3ccc(F)c(C(F)(F)F)c3)n2)cc1,29 +2199,COc1ccc(-c2ccc(N3CCN(C(=O)Nc4cc(OC)cc(OC)c4)CC3)nn2)cc1,24 +2200,COc1ccc(-c2ccnc(-c3ccc(C(N)=O)cc3)n2)cc1,8 +2201,COc1ccc(-c2coc3cc(OC)c(OC)cc3c2=O)cc1,6 +2202,COc1ccc(-c2coc3cc(OC)cc(O)c3c2=O)cc1,6 +2203,COc1ccc(-c2n[nH]c3c2cnc2ccc(OC)cc23)cc1,5 +2204,COc1ccc(-c2nc(=S)c3c(CCCC3)n2CCO)cc1,13 +2205,COc1ccc(-c2nc(=S)c3c(n2CCO)CCCC3)cc1,15 +2206,COc1ccc(-c2nc(C)c3c(N)c(C(=O)NC4CCCCC4)sc3n2)cc1,5 +2207,COc1ccc(-c2nc(CCNC(=O)c3c(C)nc(C)s3)co2)cc1,8 +2208,COc1ccc(-c2nc3c(c(C(=O)N4CCOCC4)c2)c(C)nn3C2CCS(=O)(=O)C2)cc1,5 +2209,COc1ccc(-c2nnc(-c3c(Cl)ccc(S(=O)(=O)NCc4cnccc4)c3)o2)cc1,10 +2210,COc1ccc(-c2nnc(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3Cl)o2)cc1,8 +2211,COc1ccc(-c2nnc(N3CCCCC3)c3ccccc23)cc1,11 +2212,COc1ccc(-c2nnc3sc(-c4cnoc4C)nn23)cc1,16 +2213,COc1ccc(-c2noc(Nc3nc(N4CCOCC4)ncc3)c2)cc1,16 +2214,COc1ccc(-c2oc3cc(OC)c(OC)c(O)c3c(=O)c2OC)cc1OC,8 +2215,COc1ccc(-n2c(C)nnc2SCC(=O)N2C(C)CCCC2C)cc1,5 +2216,COc1ccc(-n2c(N(C)C)nc3cc(C(=O)N4CCC5(CC4)OCCO5)sc32)cc1,11 +2217,COc1ccc(-n2cnc3c2ccc(NCc2ccc(C(C)C)cc2)c3)cc1,12 +2218,COc1ccc(-n2nc(-c3cc4c(cc3)OC(C)(C)CC4)cc2CC#N)cc1,8 +2219,COc1ccc(-n2nnc(C(=O)Nc3ccccc3F)c2C)cc1,5 +2220,COc1ccc(-n2nnc(C(=O)O)c2-c2ccccc2)cc1OC,8 +2221,COc1ccc(-n2nnnc2-c2c[nH]c3c(C)c(C)ccc23)cc1,23 +2222,COc1ccc(/C=C/C(=O)C(C)(C)C(=O)/C=C/c2ccc(OC)c(OC)c2)cc1OC,5 +2223,COc1ccc(/C=C/C(=O)O[C@@H]2[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](O[C@H]3[C@@H]4C=CO[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4[C@@]4(CO)O[C@@H]34)O[C@H]2C)cc1,13 +2224,COc1ccc(/C=N/NC(=O)c2cc(C(C)(C)C)[nH]n2)cc1,23 +2225,COc1ccc(/C=N/NC(=O)c2cccnc2)cc1COc1ccccc1,16 +2226,COc1ccc(Br)c(C(=O)NCC(O)(c2ccsc2)c2cccs2)c1,15 +2227,COc1ccc(Br)c(C(=O)NCC2(O)CCCC2)c1,10 +2228,COc1ccc(Br)c(C(=O)NCc2ccsc2)c1,5 +2229,COc1ccc(Br)cc1C(=O)NCc1cccs1,5 +2230,COc1ccc(C(=O)CC(c2ccccc2)N2CCN(c3ccccc3)CC2)cc1,8 +2231,COc1ccc(C(=O)CC2OC(=O)c3ccccc32)cc1OC,9 +2232,COc1ccc(C(=O)CSc2c3[nH]cnc3ncn2)cc1,16 +2233,COc1ccc(C(=O)CSc2ncnc3nc[nH]c23)cc1,16 +2234,COc1ccc(C(=O)N2CCCCc3ccccc32)cc1OC,8 +2235,COc1ccc(C(=O)NC2CCN(C(=O)c3cn(-c4ccccc4C)nn3)CC2)cc1OC,6 +2236,COc1ccc(C(=O)NC2CCN(Cc3ccsc3)C2)cc1,8 +2237,COc1ccc(C(=O)NCC2(C)CC(NC(=O)c3ccc(OC)cc3)CC(C)(C)C2)cc1,21 +2238,COc1ccc(C(=O)Nc2c(C)ccc3nsnc23)c(OC)c1,11 +2239,COc1ccc(C(=O)Nc2cc(-c3cccnc3)no2)c(OC)c1,5 +2240,COc1ccc(C(=O)Nc2cc(C3CC3)nn2-c2nc(=O)c(C)c(C)[nH]2)c(OC)c1,5 +2241,COc1ccc(C(=O)Nc2cccc3c2CCCC3)c(OC)c1,8 +2242,COc1ccc(C(=O)Nc2nnc(Cc3ccc(C)cc3C)o2)cc1,13 +2243,COc1ccc(C(=O)Oc2cc(=O)n(C)c3ccccc23)cc1,8 +2244,COc1ccc(C(C)(C)C)cc1NC(=O)c1cc(C(F)(F)F)nn1C,5 +2245,COc1ccc(C(C)=O)c(OC2OC(COC3OCC(O)(CO)C3O)C(O)C(O)C2O)c1,18 +2246,COc1ccc(C(C)=O)c(O[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c1,5 +2247,COc1ccc(C(CNC(=O)C2CCCCN2C)c2c[nH]c3ccccc23)cc1,8 +2248,COc1ccc(C(O)(c2ccc(OC)cc2)[C@@H]2CCCN2)cc1,13 +2249,COc1ccc(C)cc1NC(=O)C1CCCN(c2ccc(=O)n(C)n2)C1,8 +2250,COc1ccc(C)nc1NC(=O)N1CC[C@@H](OC(F)F)C1,8 +2251,COc1ccc(C2(CNC(=O)NC3CCOCC3)CCOCC2)cc1,10 +2252,COc1ccc(C2(CNC(=O)c3ccc(C)cc3)CCCC2)cc1,8 +2253,COc1ccc(C2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1O,22 +2254,COc1ccc(C2C(C(N)=O)=C(C)Nc3nc(CCCO)nn32)cc1,13 +2255,COc1ccc(C2C(CNC(C)=O)CCCN2C)cc1,13 +2256,COc1ccc(C2CCN(C(=O)CCc3nc(-c4ncccn4)no3)C2)cc1,8 +2257,COc1ccc(C2CCN(C(=O)c3ccccc3OC)C2)cc1,8 +2258,COc1ccc(C2CCN(C(=O)c3n[nH]nc3)C2)cc1,10 +2259,COc1ccc(C2Oc3cc(O)cc(O)c3C(=O)C2C2C(=O)c3c(O)cc(O)cc3OC2c2ccc(OC)cc2)cc1,15 +2260,COc1ccc(C2c3cccn3CCN2S(=O)(=O)c2ccc(OC)c(C)c2)cc1,5 +2261,COc1ccc(CC(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1OC,8 +2262,COc1ccc(CC(=O)NC(C)c2ccc3ccccc3c2)cc1,8 +2263,COc1ccc(CC(=O)NC(c2ccccc2)C2CCCC2)cc1,9 +2264,COc1ccc(CC(=O)NCC2Cc3ccccc3CO2)cc1,8 +2265,COc1ccc(CC(=O)NCc2ccnc(N(C)C)n2)cc1,8 +2266,COc1ccc(CC(=O)NCc2nc(N(C)C)ncc2)cc1,5 +2267,COc1ccc(CC(=O)NNC(=S)Nc2ccccc2)cc1Br,13 +2268,COc1ccc(CC(=O)Nc2ccc3c(c2)CCC3)cc1OC,5 +2269,COc1ccc(CC(=O)Nc2nnc(-c3cccnc3)s2)cc1,13 +2270,COc1ccc(CCC(=O)N(C)C2CCNCC2)cc1,13 +2271,COc1ccc(CCC(=O)N2CCCC(C)(C(=O)NCc3ccccc3C)C2)cc1,13 +2272,COc1ccc(CCC(=O)N2CCNc3c2cc(C)cn3)cc1,5 +2273,COc1ccc(CCC(=O)NCC(C)(O)c2ccccc2)cc1,15 +2274,COc1ccc(CCC(=O)NCCn2ncc3c(=O)n(Cc4ccccc4F)cnc32)cc1,11 +2275,COc1ccc(CCC(=O)Nc2ccc(OC)c(N3CCCCC3=O)c2)cc1,13 +2276,COc1ccc(CCC(=O)Nc2cn(-c3ncncc3N3CCC(C)CC3)nc2)cc1,16 +2277,COc1ccc(CCCC(=O)Nc2ccc3ccccc3c2)cc1,8 +2278,COc1ccc(CCNC(=O)N2CCC3CN(c4ccc(C(F)(F)F)cn4)CC32)cc1,11 +2279,COc1ccc(CCNC(=O)[C@H](NC(=O)c2cc3ccccc3[nH]2)C(C)C)cc1,11 +2280,COc1ccc(CCNC(=O)c2cc(-c3ccccc3)n(C3CCS(=O)(=O)C3)n2)cc1,10 +2281,COc1ccc(CCNCc2cnc(SC)nc2)cc1OC,5 +2282,COc1ccc(CCNc2ncnc3sccc23)cc1OC,23 +2283,COc1ccc(CC[C@@H](O)c2cccc(OCC(=O)OC(C)(C)C)c2)cc1OC,5 +2284,COc1ccc(CNC(=O)N2CCCC(c3nc(C4CC4)no3)C2)cc1,5 +2285,COc1ccc(CNC(=O)N2CCN(C(=O)c3cc4n(n3)CCCC4)CC2)cc1,13 +2286,COc1ccc(CNC(=O)N2CCN(Cc3nc(-c4ccco4)cs3)CC2)cc1OC,8 +2287,COc1ccc(CNC(=O)Nc2ncc([N+](=O)[O-])s2)cc1,13 +2288,COc1ccc(CNC(=O)c2cc(=O)c(OC)c[nH]2)cc1OC,13 +2289,COc1ccc(CNC(=O)c2ccc3c(c2)OCO3)c(OC)c1,5 +2290,COc1ccc(CNC2CC(C(C)C)OC(C(C)C)C2)cc1,10 +2291,COc1ccc(CNCCCN2CCOCC2)c(OC)c1OC,8 +2292,COc1ccc(CNCCCSc2ncccn2)c(OC)c1,8 +2293,COc1ccc(CNc2cc(-c3ccco3)[nH]n2)cc1Cl,8 +2294,COc1ccc(C[C@@H]2C(=O)OC[C@H]2Cc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc1OC,13 +2295,COc1ccc(C[C@@H]2c3cc(Oc4c(O)ccc(C[C@@H]5c6cc(O)c(OC)cc6CCN5C)c4)c(OC)cc3CCN2C)cc1,5 +2296,COc1ccc(Cc2nn3c(-c4ccoc4C)nnc3s2)cc1,8 +2297,COc1ccc(Cl)cc1C(=O)Nc1ccc(C)c(N2CCCCC2=O)c1,8 +2298,COc1ccc(Cl)cc1C(=O)Nc1cccc2ccc(C)nc12,5 +2299,COc1ccc(Cl)cc1NC(=O)N1CCN(Cc2nc(-c3cccs3)cs2)CC1,5 +2300,COc1ccc(Cl)cc1NC(=O)c1cc(C2CC2)ncn1,5 +2301,COc1ccc(Cl)cc1NC(=O)c1ccc2c(c1)OCCO2,5 +2302,COc1ccc(Cn2cc(C(=O)O)c(=O)c3ccccc32)cc1,5 +2303,COc1ccc(Cn2nnnc2N2CCCOCC2)cc1,13 +2304,COc1ccc(F)cc1S(=O)(=O)Nc1ccc(N2CCCCC2=O)cc1,11 +2305,COc1ccc(N(C(=O)C2CCCCC2)S(=O)(=O)c2ccccc2)cc1,8 +2306,COc1ccc(N2C(=O)CC(Sc3nccc(C)n3)C2=O)cc1,5 +2307,COc1ccc(N2C(C)=Nc3c4c2cc(C)nc4c(C)cc3)cc1,5 +2308,COc1ccc(NC(=O)C2CCCN2C(=O)C(C)NC(=O)c2ccco2)cc1,10 +2309,COc1ccc(NC(=O)COc2ccc(Cl)cc2C)cn1,13 +2310,COc1ccc(NC(=O)CSc2nnc(C)o2)cc1Cl,10 +2311,COc1ccc(NC(=O)NCCOc2ccccc2)c(OC)c1,13 +2312,COc1ccc(NC(=O)c2cc(OC)c(OC)c(OC)c2)cn1,16 +2313,COc1ccc(NC(=O)c2ccc(C#N)cc2)c(C(=O)Nc2ccc(Cl)cn2)c1,18 +2314,COc1ccc(NC(=O)c2ccco2)cc1NC(=O)CSc1ccc(Cl)cc1,13 +2315,COc1ccc(NC(C)=O)cc1NC(=O)c1cn(Cc2ccccc2)nc1OCc1ccccc1,5 +2316,COc1ccc(NS(=O)(=O)c2cn(C(C)C)cn2)cc1Cl,13 +2317,COc1ccc(Nc2c3cnn(C)c3nc(N3CCN(Cc4ccccc4)CC3)n2)cc1,8 +2318,COc1ccc(Nc2cc(C(=O)N3CCCC(C)C3)nc3cc(OC)c(OC)cc23)cc1,13 +2319,COc1ccc(Nc2nc(-c3ccoc3)cs2)cc1F,5 +2320,COc1ccc(Nc2nc(N3CCCC3)nc3[nH]ncc23)cc1,8 +2321,COc1ccc(OC)c(-c2cc(C(=O)N3CCC4(CC3)OC(=O)c3ccccc34)n(C)n2)c1,8 +2322,COc1ccc(OC)c(C(=O)Cn2cccc(-c3nc(C)no3)c2=O)c1,8 +2323,COc1ccc(OC)c(NC(=O)c2nn(-c3ccc(F)cc3)cc2OCc2ccccc2)c1,5 +2324,COc1ccc(OC2CCN(C(=O)c3cnccn3)C2)nn1,8 +2325,COc1ccc(OCC(=O)N/N=C(\C)c2ccc(C)o2)cc1,8 +2326,COc1ccc(OCC(=O)N2CCC(c3ccccc3)C2)cc1,8 +2327,COc1ccc(OCC(=O)Nc2ccc3c(=O)c4cccc(Cl)c4oc3c2)cc1,16 +2328,COc1ccc(OCC(=O)Nc2onc3c2CC(C)CC3)cc1,16 +2329,COc1ccc(OCCNC(=O)N2CCOC(C(=O)O)C2)cc1,10 +2330,COc1ccc(OCCSc2nc(C)nc3c2CCC3)cc1,16 +2331,COc1ccc(S(=O)(=O)/N=C2\C=CC=C\C2=C/C=C2C=CN(O)C=C2)cc1,13 +2332,COc1ccc(S(=O)(=O)N2CCN(c3ncc(F)cn3)C(=O)C2)cc1Cl,5 +2333,COc1ccc(S(=O)(=O)NC(=O)Cc2ccc(Cl)cc2)cc1,5 +2334,COc1ccc(S(=O)(=O)NCC2CCN(Cc3ccccc3)CC2)c(OC)c1,5 +2335,COc1ccc(S(=O)(=O)NCCC(=O)NC2CCCCCCC2)cc1,26 +2336,COc1ccc([C@H]2Oc3cc(O)cc(O)c3C(=O)[C@H]2[C@@H]2C(=O)c3c(O)cc(O)cc3O[C@@H]2c2ccc(OC)cc2)cc1,13 +2337,COc1ccc2c(=O)cc(-c3nc(C(C)C)cs3)[nH]c2c1C,24 +2338,COc1ccc2c(C)cc(=O)oc2c1O,8 +2339,COc1ccc2c(c1)CCN=C2Cc1ccc(OC)c(OC)c1,6 +2340,COc1ccc2cc(C(C)C(=O)NCC3CCCO3)ccc2c1,8 +2341,COc1ccc2ccc(=O)oc2c1CC(O)C(C)(C)O,17 +2342,COc1ccc2ccc(=O)oc2c1C[C@H](O)C(C)(C)O,22 +2343,COc1ccc2ccc(=O)oc2c1OC,8 +2344,COc1ccc2ccccc2c1/C=N/NC(=O)Nc1ccccc1,13 +2345,COc1cccc(-c2n[nH]c(C(=O)Nc3c(C)ccc(CO)c3)c2)c1,23 +2346,COc1cccc(-c2nc(C)c(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)s2)c1,13 +2347,COc1cccc(-c2nn(C)c(C(=O)N3CCN(c4ncnc(C(F)(F)F)c4)CC3)c2)c1,20 +2348,COc1cccc(/C=N/NC(=O)c2nc3nc(C)cc(C)n3n2)c1,5 +2349,COc1cccc(C(=O)COc2ccc(Cc3ccccc3)cc2)c1,5 +2350,COc1cccc(C(=O)N2CCn3c(nnc3C(C)C)C2)c1,13 +2351,COc1cccc(C(=O)NC2CCCC(OC(=O)Nc3ccccc3)C2)c1OC,8 +2352,COc1cccc(C(=O)Nc2oc3ccccc3c(=O)c2-c2ccccc2)c1,13 +2353,COc1cccc(C(CNS(=O)(=O)c2cccc3ccccc23)N2CCOCC2)c1,13 +2354,COc1cccc(C2CC3C(=O)C=CC2N3Cc2ccccc2)c1,8 +2355,COc1cccc(C=NNC(=O)COc2ccc(Cl)cc2)c1OCc1ccccc1,15 +2356,COc1cccc(CCC(=O)N2CCNC(=O)CC2c2ccccc2)c1OC,5 +2357,COc1cccc(CCNS(=O)(=O)N2CCC(C(=O)O)CC2)c1,13 +2358,COc1cccc(CN2CCC3CN(c4ccccn4)CC32)c1Cl,8 +2359,COc1cccc(CNC(=O)CSc2nccn(-c3ccc(C)c(F)c3)c2=O)c1,5 +2360,COc1cccc(CNC(=O)N2CCN(C3=CC4=NC(C)CN4C=N3)CC2)c1,8 +2361,COc1cccc(CNC2CC2)c1OCC(=O)NC(C)(C)C,8 +2362,COc1cccc(CNC2CC2)c1OCc1ccccc1F,8 +2363,COc1cccc(CNc2ccc3c4c(cccc24)CC3)c1OC,8 +2364,COc1cccc(CNc2ncn[nH]2)c1OCc1ccc(Cl)cc1,13 +2365,COc1cccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)c1,5 +2366,COc1cccc(Cn2nc3ccc(S(=O)(=O)N4CCC(C)CC4)cn3c2=O)c1,8 +2367,COc1cccc(N2CC(NC(=O)c3cccc(C(N)=O)c3)CC2=O)c1,29 +2368,COc1cccc(N2CCN(C(=O)c3c(C)cn[nH]3)CC2)c1,18 +2369,COc1cccc(N2CCN(C(=O)c3cn(-c4ccc(C)cc4)nn3)CC2)c1,8 +2370,COc1cccc(N2CCN(C3=Nc4c(cccc4F)[C@H](CC(=O)O)N3c3c(OC)ccc(C(F)(F)F)c3)CC2)c1,39 +2371,COc1cccc(NC(=O)C2(c3ccccc3)CCOCC2)c1,4 +2372,COc1cccc(NC(=O)N2CCCC(N(C)c3ncnc(C(C)C)c3F)C2)c1,17 +2373,COc1cccc(NC(=O)NC(=S)NC(=O)c2ccccc2)c1,13 +2374,COc1cccc(NC(=O)NC2CCCc3nn(C)cc32)c1,20 +2375,COc1cccc(NC(=O)NCC#CCN(C)Cc2ccccc2)c1OC,18 +2376,COc1cccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2cc3ccccc3o2)c1,18 +2377,COc1cccc(NC(=O)c2cn(CC(C)C)nc2OCC(C)C)c1,8 +2378,COc1cccc(NC(=O)c2nn(C)cc2I)c1,8 +2379,COc1cccc(NCC(O)Cn2c3c(cc(Br)cc3)c3c2ccc(Br)c3)c1,5 +2380,COc1cccc(Nc2nc(N3CCOCC3)nc(Nc3cccc(C(F)(F)F)c3)n2)c1,10 +2381,COc1cccc(Nc2ncc3CN(Cc4cc(Br)cs4)CCc3n2)c1,5 +2382,COc1cccc(OC)c1C(=O)NCc1ccc2c(c1)OCO2,8 +2383,COc1cccc(OC)c1C(=O)Nc1c(C)n(-c2ccccc2)nc1,8 +2384,COc1cccc(OCC(O)CN2CCc3ccccc3C2)c1,8 +2385,COc1cccc(OCC(O)CNC(C)c2ccccc2)c1,8 +2386,COc1cccc2c(=O)cc(-c3ccc4c(c3)OCO4)n(C)c12,6 +2387,COc1cccc2c(SCC(=O)Nc3ccc4c(c3)OCCO4)nccc12,8 +2388,COc1cccc2c1C(=O)c1c(O)c3c(C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]3C[C@H](N)[C@H](O[C@@H]4CCCCO4)[C@H](C)O3)c(O)c1C2=O,10 +2389,COc1cccc2c1CCC(=O)N2CCCN1CCN(c2cc(Cl)ccc2)CC1,5 +2390,COc1cccc2c1N(C(=O)COCc1noc(C)c1)CCC2,13 +2391,COc1cccc2c3c4c(cc(C(=O)O)c3c([N+](=O)[O-])cc12)OCO4,6 +2392,COc1cccc2sc(N3CCN(c4nc(C)nc5c4cnn5C)CC3)nc12,5 +2393,COc1ccccc1-c1c(C)nn2c(-n3ccnc3)cc(C)nc12,12 +2394,COc1ccccc1-c1cc(=O)c2c(ccc(OC)c2OC)o1,8 +2395,COc1ccccc1-c1cc(C(=O)N2CC(n3nccn3)C2)[nH]n1,10 +2396,COc1ccccc1-c1cc(C(=O)N2CCOCCC2C)no1,8 +2397,COc1ccccc1-c1cc(NC(=O)C(C(C)C)N2CCCC2=O)n[nH]1,16 +2398,COc1ccccc1-c1ccc(C(=O)O)c(=O)[nH]1,20 +2399,COc1ccccc1-c1ccc(N2CC(N(C)S(=O)(=O)c3c(C)n[nH]c3C)C2)nn1,16 +2400,COc1ccccc1-c1nc(C(=O)NC2CCCCC2)cs1,8 +2401,COc1ccccc1-c1nc(CC(=O)N[C@@H](Cc2ccccc2)C(=O)O)cs1,13 +2402,COc1ccccc1-c1nnc(SCC(=O)C(C)(C)C)n1C,5 +2403,COc1ccccc1-c1nnc2SC(C(C)(C)C)=CC=Nn21,5 +2404,COc1ccccc1-c1nnc2n1N=CC=C(C(C)(C)C)S2,8 +2405,COc1ccccc1-c1noc(-c2cn(-c3cc(F)ccc3)c(=O)c3ccccc23)n1,4 +2406,COc1ccccc1-n1cc(C(=O)O)ccc1=O,17 +2407,COc1ccccc1/C=N/NC(=O)c1[nH]ncc1Br,13 +2408,COc1ccccc1/C=N/NC(=O)c1c(Br)cn[nH]1,13 +2409,COc1ccccc1C(=O)N1CC2CCCC2(COc2ncc(F)cn2)C1,5 +2410,COc1ccccc1C(=O)Nc1nnc(Cc2cccs2)o1,13 +2411,COc1ccccc1C(CNc1ncnc2ccsc12)OC,8 +2412,COc1ccccc1C1C(C(=O)NC(C)C)SCC(=O)N1C1CCCCC1,5 +2413,COc1ccccc1CC(=O)N1CCc2c(nc3cc(-c4ccccc4Cl)[nH]n3c2=O)C1,14 +2414,COc1ccccc1CC(=O)Nc1nnc(CC(C)(C)C)s1,8 +2415,COc1ccccc1CCC(=O)N1CCCC1c1nc(-c2cccc(Cl)c2)no1,5 +2416,COc1ccccc1CCC(=O)N1CCn2c(C)nnc2C1,8 +2417,COc1ccccc1CNC(=O)Cn1cc(OC)c(=O)cc1C,8 +2418,COc1ccccc1CNC(=O)c1c(O)nc2ccccn2c1=O,5 +2419,COc1ccccc1CNC(=O)c1cc(=O)c(OC)cn1C,12 +2420,COc1ccccc1CNC(=O)c1ccc(Br)o1,5 +2421,COc1ccccc1CNC(c1ccccc1)c1ccccc1,13 +2422,COc1ccccc1Cn1cc(CNC(=O)N(C)C)nn1,16 +2423,COc1ccccc1N1CCC(NC(=O)C(C2CC2)C2CC2)C1,8 +2424,COc1ccccc1N1CCC(N[C@@H]2CC(Cn3cccn3)C[C@H]2O)CC1,8 +2425,COc1ccccc1N1CCN(/N=C\c2cc(Oc3ccccc3)ccc2)CC1,8 +2426,COc1ccccc1N1CCN(CCCCN2C(=O)c3ccccc3C2=O)CC1,6 +2427,COc1ccccc1N1CCN(CCNC(=O)c2cc(OC)c(OC)c(OC)c2)CC1,7 +2428,COc1ccccc1N1CCN(c2cc(SCC(=O)NC(C)CCc3ccccc3)ncn2)CC1,16 +2429,COc1ccccc1N1CCN(c2ncc(C#N)c(N)n2)CC1,5 +2430,COc1ccccc1N1CCN(c2nccn(C)c2=O)CC1,8 +2431,COc1ccccc1N1CCN(c2nnc(C3CC3)s2)CC1,8 +2432,COc1ccccc1NC(=O)Cn1nc(C(C)C)c2c(c1=O)n(C(C)(C)C)nc2,8 +2433,COc1ccccc1NC(=O)N1CCCN(C(=O)c2cc(F)ccc2)CC1,8 +2434,COc1ccccc1OCC(=O)N1CCC(Oc2nc3c(C)cccc3s2)CC1,9 +2435,COc1ccccc1OCC(O)COC(N)=O,3 +2436,COc1ccccc1OCCCC(=O)Nc1ccc(C)c(C)c1,14 +2437,COc1ccccc1OCCNS(=O)(=O)c1cn2CCCNC(=O)c2c1,15 +2438,COc1ccccc1OCc1ccc(C(=O)N2CCOCC2)o1,5 +2439,COc1ccccc1Oc1c(NS(=O)(=O)/C=C/c2ccccc2)nc(-c2ncccn2)nc1OC,26 +2440,COc1ccccc1Oc1ccc(CN[C@@H]2CC(Cn3ccnc3)C[C@H]2O)cc1,11 +2441,COc1ccccc1S(=O)(=O)N1CCCN(c2ccc3nnc(C4CCC4)n3n2)CC1,14 +2442,COc1ccccc1S(=O)(=O)N1C[C@H](O)[C@@H](N2CCOCC2)C1,13 +2443,COc1ccccc1[C@@H](NC(=O)OC(C)(C)C)C(=O)O,5 +2444,COc1ccccc1[C@H](CN)NC(=O)OC(C)(C)C,5 +2445,COc1ccccc1[C@H](NC(=O)OC(C)(C)C)C(=O)O,5 +2446,COc1ccnc(N2CC(Oc3ccnc(C(F)(F)F)c3)C2)n1,8 +2447,COc1ccnc(N2CCN(c3nccn4nc(C)cc34)CC2)n1,8 +2448,COc1ccnc(N2CCN(c3ncnc4[nH]ccc34)CC2)n1,8 +2449,COc1cn(-c2c(F)cc(-n3cccn3)cc2)nc(-c2ccnn2-c2ccccc2)c1=O,5 +2450,COc1cn(C)c(C(=O)NCc2ccc(Cl)cc2)cc1=O,15 +2451,COc1cn(CC(=O)NCc2ccc(F)cc2)c(CO)cc1=O,23 +2452,COc1cnc(NC(=O)NCC2CC=CCC2)s1,13 +2453,COc1cnc(OC2CCN(C(=O)C3Oc4ccccc4OC3C)CC2)nc1,8 +2454,COc1cnc(OC2CCN(C(=O)c3cccc(-n4cccn4)c3)CC2)nc1,8 +2455,COc1nc(N2CC(OC)(c3ccnn3C)C2)nc(C)c1,8 +2456,COc1nc(N2CCN(C(C)=O)CC2)c(NC(=O)C2CCNC(=O)C2)cc1,21 +2457,COc1nc(OC)c(C(=O)N2CCc3c(C2)c(=O)n2[nH]ccc2n3)cc1,13 +2458,COc1nc(OC)nc(N2CC(COc3cccnc3)C2)n1,8 +2459,COc1nc(OC)nc(NS(=O)(=O)c2ccc(N)cc2)c1,41 +2460,COc1nc2c(cc1)ncc(=O)n2C(CO)CO,4 +2461,COc1ncc(-c2noc(C3CCc4c(cn[nH]4)C3)n2)cc1,8 +2462,COc1ncc(S(=O)(=O)NC(=O)C2CCC(F)(F)CC2)cc1,11 +2463,COc1nccc(CNC(=O)c2cc(C(F)(F)F)nc(C)n2)c1,7 +2464,COc1nccc(N)n1,5 +2465,COc1ncccc1CN(C)C(=O)Cc1c(F)cccc1Cl,8 +2466,COc1ncccc1CN(C)C(=O)c1n[nH]c2c1CCCC2,8 +2467,COc1ncccc1NC(=O)C(Cc1ccccc1)n1cnnn1,18 +2468,COc1nccnc1NC1CCN(C(=O)c2cnccn2)CC1,8 +2469,COc1ncnc(N2CCN(C(=O)c3c(Cl)ccc(O)c3)CC2)c1,16 +2470,COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC,21 +2471,COc1nn(-c2ccc(NC(=O)CSc3ccccc3)cc2)c(-c2cc3c(cc2)OCO3)n1,21 +2472,COc1nn(C)cc1C(=O)N1CCC(Oc2cccnn2)C1,8 +2473,COc1nn(C)cc1C(=O)NCC(=O)NCc1cnccc1,14 +2474,COc1nnc(OC2CCN(C(=O)c3nccnc3)C2)cc1,8 +2475,COc1noc(CCC(=O)N[C@@H](Cc2ccccc2)C(=O)O)c1,10 +2476,COc1nonc1NC(=O)CSc1nc2ccccc2[nH]1,13 +2477,CS(=O)(=O)C1(CNC(=O)C2CCCC(F)(F)C2)CC1,17 +2478,CS(=O)(=O)C1CCN(C(=O)C2(c3ccccc3)CCOCC2)C1,5 +2479,CS(=O)(=O)C1CCN(C(=O)C2(c3cccs3)CCCCC2)C1,5 +2480,CS(=O)(=O)C1CCN(C(=O)Cc2ccccc2Cl)C1,5 +2481,CS(=O)(=O)C1CCN(C(=O)c2cc(C3CC3)ncc2)C1,8 +2482,CS(=O)(=O)C1CCN(c2nc(-c3cnccc3)nc3c2CCC3)C1,9 +2483,CS(=O)(=O)CC(=O)N1CC2(C1)OCc1c2ccc(C2=NO[C@@](c3cc(Cl)c(F)c(Cl)c3)(C(F)(F)F)C2)c1,14 +2484,CS(=O)(=O)CCC(N)c1nc(-c2ccco2)no1,5 +2485,CS(=O)(=O)CCNC(=O)Nc1cc(-c2ccccc2)ns1,23 +2486,CS(=O)(=O)CCc1ccc(NC(=O)C2(C(=O)O)CCCC2)cc1,10 +2487,CS(=O)(=O)Cc1c(C(=O)N2CCC(N3CCCC3)C2)oc2ccccc12,8 +2488,CS(=O)(=O)N(CC(=O)NCCSCc1cc(Cl)ccc1)c1ccc(F)cc1,23 +2489,CS(=O)(=O)N(CC(=O)Nc1ccc(Oc2ccccc2)cc1)c1ccccc1F,21 +2490,CS(=O)(=O)N(CCC1CCCC1(F)F)Cc1nnc2CCOCCn21,8 +2491,CS(=O)(=O)N1CCC(C(=O)O)CC1,8 +2492,CS(=O)(=O)N1CCC(CNC(=O)CCC2CCCC2)CC1,16 +2493,CS(=O)(=O)N1CCCCC1C(=O)O,13 +2494,CS(=O)(=O)N1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)c2cnccc2)CC1,18 +2495,CS(=O)(=O)N1CCN(c2ccc3cc(Cl)ccc3n2)CC1,5 +2496,CS(=O)(=O)Nc1ccc2ncn(Cc3ccccc3)c(=O)c2c1,16 +2497,CS(=O)(=O)Nc1nnc(NC(=O)C2CCCC(F)(F)C2)s1,16 +2498,CS(=O)(=O)Oc1cc2c(cc1)c(NC(N)=O)c(C(=O)c1c(Cl)cc(Cl)cc1)o2,15 +2499,CS(=O)(=O)c1c2c(c(Oc3cc(F)cc(C#N)c3)cc1)CC(F)C2O,5 +2500,CS(=O)(=O)c1cc(C(=O)Nc2ccc(-c3nc(-c4ccccc4)n[nH]3)cc2)c(F)cc1,14 +2501,CS(=O)(=O)c1cc(Cl)c(C(=O)C2C(=O)CCCC2=O)cc1,10 +2502,CS(=O)(=O)c1ccc(C=O)c(C(F)(F)F)c1,3 +2503,CS(=O)(=O)c1ccc(CNC(=O)C2(C(=O)O)CC=CCC2)s1,10 +2504,CS(=O)(=O)c1ccc([C@@H](CC2CCCC2)C(=O)Nc2nccs2)cc1,13 +2505,CS(=O)(=O)c1cccc(CNc2nc(Nc3cc4c(cc3)NC(=O)CC4)ncc2C(F)(F)F)c1,14 +2506,CS(=O)(=O)c1cnc(N2CCN(Cc3cccs3)CC2)cc1,8 +2507,CS(=O)(=O)c1nc(C(=O)O)c2ccccn12,22 +2508,CSC1(C(=O)Nc2cc3c(cc2)oc(C(F)(F)F)cc3=O)CC1,5 +2509,CSC1=NC2(CCCCC2)C2=C(CCCC2)N1,8 +2510,CSC1=NCCN1Cc1ccccc1,16 +2511,CSCC(C)(O)CNc1nnc(S(=O)(=O)NCC2CC2)cc1,31 +2512,CSCCC(NC(=O)NC1CCCCC1)c1nnc2ccccn12,21 +2513,CSCCC(NC(=O)NCCc1ccccc1)c1nc2ccccc2[nH]1,21 +2514,CSCCC(NC(C)=O)C(=O)N1CCCC(Oc2nnc(C)cc2)C1,13 +2515,CSCCNC(=O)c1c2cnn(C(C)C)c2nc(-c2ccco2)c1,20 +2516,CSCC[C@@H](CO)NC(=O)c1cc2c(cc1)[nH]c1c2CCCC1,5 +2517,CSCC[C@H](NC(=O)CCCn1c(=O)[nH]c2ccccc2c1=O)C(=O)O,13 +2518,CSCC[C@H](NC(=O)CCn1ccc2c1cc(OCc1ccccc1)cc2)C(=O)O,16 +2519,CSCC[C@H](NC(=O)Cn1ccc2c1cc(OCc1ccccc1)cc2)C(=O)O,16 +2520,CSCC[C@H](NC(=O)Cn1ccc2c1ccc(OCc1ccccc1)c2)C(=O)O,13 +2521,CSCc1ccc(C(=O)Nc2c(C)n(Cc3ccncc3)nn2)o1,5 +2522,CSc1c2nc(N3CC(n4nccn4)C3)sc2ccc1,13 +2523,CSc1ccc(C(O)CNC(=O)NCc2ccccc2)cc1,18 +2524,CSc1ccc(C(O)CNC(=O)Nc2ccccc2C)cc1,23 +2525,CSc1ccc(CN2CCC3CN(c4ccccn4)CC32)cc1,8 +2526,CSc1cccc(NC(=O)CN2CCc3c(cc(O)cc3)CC2)c1,9 +2527,CSc1cccc(NC(=O)c2cc(C3CCOCC3)ncn2)c1,5 +2528,CSc1cccc(NC(=O)c2sccc2S(=O)(=O)N(C)c2ccc(F)cc2)c1,21 +2529,CSc1cccc2sc(N3CC(n4nccn4)C3)nc12,5 +2530,CSc1ccccc1C(=O)N1CCC(c2cccs2)CC1,8 +2531,CSc1ccccc1NC(=O)C1(c2cccs2)CCCC1,10 +2532,CSc1ccccc1NS(=O)(=O)c1cc2c(s1)CCN(C(=O)C1CC1)C2,10 +2533,CSc1nc(C2CC2)cc(N2CCN(C(=O)C3CCCO3)CC2)n1,5 +2534,CSc1nc(NNC(=S)NC(=O)c2ccccc2)c2c3c(sc2n1)CCCC3,10 +2535,CSc1nc2c(cc(S(=O)(=O)NCCOc3ccc(Cl)cc3)cc2)s1,13 +2536,CSc1ncc(Br)c(NCc2nnc(C)o2)n1,13 +2537,CSc1ncc(C#N)c(N2CCC(C(F)(F)F)CC2)n1,6 +2538,CSc1nnc(CSc2ncccn2)n1CCc1ccccc1,8 +2539,CSc1nnc(NC(=O)CSc2nc(C)cc(C)n2)s1,10 +2540,C[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H]5CC[C@]43C)[C@H]2O)CO1,11 +2541,C[C@@H](Cc1nc2c(cnn2-c2ccccc2Cl)c(=O)[nH]1)C(F)(F)F,13 +2542,C[C@@H](NC(=O)OC(C)(C)C)C1CCC(C(=O)O)CC1,5 +2543,C[C@@H](NC(=O)OCc1ccccc1)c1ccc(C(=O)Nc2c3cc[nH]c3ncc2)cc1,16 +2544,C[C@@H](NC(=O)OCc1ccccc1)c1ccc(C(=O)Nc2ccnc3[nH]ccc23)cc1,18 +2545,C[C@@H](NC(=O)c1c(Cl)c(N)ncn1)c1ncc(C(=O)Nc2ncc(Cl)c(C(F)(F)F)c2)s1,10 +2546,C[C@@H](Nc1c2[nH]cnc2ncn1)c1cc2c(c(Cl)ccc2)c(=O)n1-c1ccccc1,10 +2547,C[C@@H](Nc1c2cc(-c3ccc(O)cc3)[nH]c2ncn1)c1ccccc1,13 +2548,C[C@@H](O)CNS(=O)(=O)c1cnc(C(C)(C)C)cc1,20 +2549,C[C@@H](O)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)O,13 +2550,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SC3Cn4cnc[n+]4C3)[C@H](C)[C@H]12,8 +2551,C[C@@H](OC[C@@]1(c2ccccc2)CC[C@]2(CCC(=O)N2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,30 +2552,C[C@@H]1CC(=O)C2=C(C1)C[C@@H](O)[C@@]1(O)C2C(=O)c2c(c(O)ccc2)[C@@H]1O,10 +2553,C[C@@H]1CC2OC(=O)C3=C2C(CCC3O)[C@@]12C[C@@H](c1cocc1)OC2=O,3 +2554,C[C@@H]1CC=CC[C@H]1C(=O)NS(=O)(=O)c1ccnn1C,8 +2555,C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@@]3(O)[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@]1(O)[C@@H]2C,16 +2556,C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC(=O)[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@]1(O)[C@@H]2C,15 +2557,C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C(=O)O)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H](C)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)C2[C@H]1C,13 +2558,C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5CC[C@]43C)C2[C@]1(C)O,7 +2559,C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@]5(C)C(CC[C@]43C)C(C)(C)[C@@H](O)[C@H](O)[C@@H]5O)C2[C@]1(C)O,9 +2560,C[C@@H]1CNCCN1C(=O)Cn1cnc2c(N)ncnc21,8 +2561,C[C@@H]1CN[C@@H](C)CN1C(=O)OC(C)(C)C,5 +2562,C[C@@H]1COCCN1Cc1cn(-c2cc(CO)ncc2)nn1,12 +2563,C[C@@H]1COC[C@@](CO)(CNC(=O)c2cc(C(F)(F)F)ncc2)N1C,27 +2564,C[C@@H]1C[C@@H](O)[C@]2(O)O[C@@H]3C[C@@]4(C=O)C(CC[C@@H]5C4CC[C@]4(C)[C@@](O)(C6=CC(=O)OC6)CC[C@]54O)C[C@H]3OC2O1,8 +2565,C[C@@H]1O[C@@H](OC2C(O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5C7CC(C)(C)CC(O)[C@]7(C)CC[C@]56C)C4(C)C)O[C@H](C(=O)O)[C@@H](O)[C@@H]3O)OC(CO)C(O)C2O)[C@H](O)[C@H](O)[C@H]1O,15 +2566,C[C@@H]1O[C@@H](OC2C(Oc3c(-c4ccc(O)cc4)oc4cc(OC5OC(CO)C(O)C(O)C5O)cc(O)c4c3=O)OC(CO)C(O)C2O)[C@H](O)[C@H](O)[C@H]1O,12 +2567,C[C@@H]1O[C@@H](OC2CCC3(C=O)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)C(O)CC43O)C2)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,9 +2568,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4cc(O)c(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,10 +2569,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4cc(O)c(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,13 +2570,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)C(O)[C@@H](O)C2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O,10 +2571,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,14 +2572,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,8 +2573,C[C@@H]1O[C@@H](O[C@@H]2CO[C@@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,18 +2574,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2c2c(O)c3c(cc2O)oc(-c2ccc(O)cc2)cc3=O)[C@H](O)[C@H](O)[C@H]1O,10 +2575,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3cc(O)c(O)cc3)O[C@H](CO)[C@H]2OC(=O)/C=C/c2cc(O)c(O)cc2)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O,10 +2576,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3cc(O)c(O)cc3)O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2OC(=O)/C=C/c2cc(O)c(O)cc2)[C@H](O)[C@H](O)[C@H]1O,14 +2577,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O,18 +2578,C[C@@H]1O[C@@H](O[C@H]2[C@@H](OC(=O)[C@]34CCC(C)(C)CC3C3=CCC5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(C(=O)O)C6CC[C@@]5(C)[C@]3(C)CC4)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O,12 +2579,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC3CCC4(C)C5CCC(C)(C(CO)OC6OC(CO)C(O)C(O)C6O)CC5=CCC4C3(C)C)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,15 +2580,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)C45CCC6(C)C(=CCC7C8(C)CC(O)C(O)C(C)(C(=O)O)C8CCC76C)C4CC(C)(C)CC5O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,13 +2581,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O)[C@@](C)(CO)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,13 +2582,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O)[C@@](C)(CO)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,18 +2583,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(CO)[C@@H](O)C[C@]45C)[C@]3(C)CO)O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,16 +2584,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3CC[C@]4(C)[C@H]5C=C[C@]67OC[C@@]8(CCC(C)(C)C[C@H]86)[C@@H](O)C[C@@]7(C)[C@]5(C)CC[C@H]4C3(C)C)O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,19 +2585,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3CC[C@]4(C)[C@H]5CC=C6[C@@H]7CC(C)(C)CC[C@]7(CO)[C@@H](O)C[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,21 +2586,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(=CC[C@@H]6C5CC[C@]5(C)[C@@H]7[C@H](C[C@@H]65)O[C@]5(CC[C@@](C)(CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)O5)[C@H]7C)C4)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,19 +2587,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(CO)[C@@H]6CC[C@@]5(C)[C@]3(C)CC4)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O,13 +2588,C[C@@H]1O[C@@H](O[C@H]2[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](OC(=O)/C=C/c3ccc(O)c(O)c3)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,18 +2589,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)C[C@]45C)C3(C)C)O[C@H](CO)[C@@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,7 +2590,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H]1O,19 +2591,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,20 +2592,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3C[C@]4(C)[C@H](C[C@@H](O)[C@@H]5[C@@H]([C@]6(C)CC[C@H](C(C)(C)O)O6)CC[C@]54C)[C@@]4(C)CC[C@H](O)C(C)(C)[C@H]34)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,9 +2593,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c(C(=O)CCc4ccc(O)cc4)c(O)c3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,9 +2594,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc4c3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,13 +2595,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,13 +2596,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,38 +2597,C[C@@H]1O[C@@H](c2c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3oc(-c4ccc(O)cc4)cc(=O)c3c2O)[C@H](O)[C@H](O)[C@H]1O,14 +2598,C[C@@H]1O[C@@H](c2c3oc(-c4ccc(O)cc4)cc(=O)c3c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2O)[C@H](O)[C@H](O)[C@H]1O,16 +2599,C[C@@H]1O[C@H]2O[C@@H]3[C@@H](C)OC(c4c(O)c5c(cc4)C(=O)c4c(ccc(C[C@@](C)(O)CC(=O)O)c4O)C5=O)C[C@H]3O[C@H]2CC1=O,4 +2600,C[C@@H]1[C@@H](O)CN1C(c1ccccc1)c1ccccc1,8 +2601,C[C@@H]1[C@H](O)[C@@H]2OC(=O)C3=C2[C@H](CCC3)[C@@]12C[C@@H](c1cocc1)OC2=O,21 +2602,C[C@@]1(C(=O)Nc2cnc(F)cc2)CCCN1c1nn2cccc2c(Nc2n[nH]c(C3CC3)c2)n1,7 +2603,C[C@@]1(C(=O)O)CC[C@]2(C)CC[C@]3(C)C4=CC(=O)c5c(C=O)c(O)c(O)cc5[C@]4(C)CC[C@@]3(C)[C@@H]2C1,10 +2604,C[C@@]1(F)[C@@H](n2ccc(=O)[nH]c2=O)O[C@H](CO)[C@@H]1O,15 +2605,C[C@@]1(F)[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O,15 +2606,C[C@@]12C[C@H](c3cocc3)O[C@@]13C[C@H](OC3=O)[C@H]1[C@H]2C[C@@H]2C[C@H]1C(=O)O2,15 +2607,C[C@@]12C[C@H]3OC(=O)[C@@H]1CO[C@]14O[C@@]5([C@H]2C1=O)[C@@]3(C)OC(=O)[C@@]5(O)CC[C@H]1[C@H]4C[C@H]2O[C@]23CC=CC(=O)[C@]13C,5 +2608,C[C@H](/C=C/[C@@H](O)C1CC1)[C@H]1CC[C@@H]2[C@]1(C)CCC[C@@]21[C@@H]2CC3=C(C[C@@H](O)C[C@@H]3O)[C@@H]21,5 +2609,C[C@H](/C=C/[C@@]1(O)[C@H](C)CC(=O)CC1(C)C)O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,9 +2610,C[C@H](CC(=O)C[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O,31 +2611,C[C@H](CC(=O)C[C@@H](C)[C@H]1C[C@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O,34 +2612,C[C@H](CCC(=O)NCC(=O)O)C1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1[C@H](O)[C@@H]3O,11 +2613,C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,23 +2614,C[C@H](CCC(=O)O)C[C@H](C)C[C@H](C)C(=O)/C=C(\O)[C@H](C)C[C@H](C)C/C=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)C[C@@H]1CC[C@@](C)([C@H]2CC[C@@](C)([C@@H](C)O)O2)O1,13 +2615,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,12 +2616,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C,30 +2617,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)[C@@H](N)CC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C,10 +2618,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)[C@H](N)CC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C,5 +2619,C[C@H](CC[C@@H](O)C(C)(C)O)C1CC[C@@]2(C)C3CC=C4C(CC[C@H](OC5O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C,31 +2620,C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C,12 +2621,C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C,16 +2622,C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C,16 +2623,C[C@H](CSC(=O)c1ccccc1)C(=O)N1C[C@@H](Sc2ccccc2)C[C@H]1C(=O)O,26 +2624,C[C@H](Cc1nc2c(cnn2-c2ccccc2Cl)c(=O)[nH]1)C(F)(F)F,10 +2625,C[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)O,10 +2626,C[C@H](NC(=O)/C(C#N)=C/c1nc(Br)ccc1)c1ccccc1,20 +2627,C[C@H](NC(=O)C1CCN(C)C(=O)C1)c1nc2ccccc2[nH]1,26 +2628,C[C@H](NC(=O)CCn1ccc2c1cc(OCc1ccccc1)cc2)C(=O)O,18 +2629,C[C@H](NC(=O)CN)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O,22 +2630,C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21,18 +2631,C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1,23 +2632,C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)O,18 +2633,C[C@H](NC(=O)c1c(F)c(F)c(F)cc1)C(=O)O,8 +2634,C[C@H](Nc1c2[nH]cnc2ncn1)c1cc2c(c(Cl)ccc2)c(=O)n1-c1ccccc1,42 +2635,C[C@H](O)C(O)(C(=O)OCc1ccccc1NC(=O)CCC(=O)O)[C@H](C)O,10 +2636,C[C@H](O)CN1CCN(C(=O)Nc2cc(F)cc(Cl)c2)CC1,18 +2637,C[C@H]1CC(=O)C2=C(C1)C(O)C(O)[C@@]1(O)[C@H]2C(=O)c2c(c(O)ccc2)[C@@H]1O,13 +2638,C[C@H]1CC=C[C@H]2[C@@H]3O[C@]3(C)[C@@H](C)[C@H]3[C@H](Cc4ccccc4)NC(=O)[C@]32OC(=O)OC=C[C@@](C)(O)C1=O,18 +2639,C[C@H]1CC[C@@H]2N(C1)C[C@@H]1[C@H]([C@@H](O)[C@H](O)[C@]3(O)[C@H]1C[C@@]14OC5(O)[C@@H](C[C@@H](O)[C@@H]31)[C@]4(C)CC[C@@H]5O)[C@]2(C)O,11 +2640,C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C,9 +2641,C[C@H]1CN(C2COC2)CCN1c1cnc(Nc2cc(-c3c(CO)c(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)ncc3)cn(C)c2=O)cc1,8 +2642,C[C@H]1CN(Cc2ccc(CC(=O)N3CCC(Nc4cc(F)ccc4)CC3)cc2)CCN1,8 +2643,C[C@H]1CN(c2nc(OCc3c(F)cc(Cl)cc3)ccc2)CCN1Cc1nc2c(cc(C(=O)O)cc2)n1C[C@@H]1CCO1,8 +2644,C[C@H]1COC2(CCN(c3nc(=O)c4c(s3)c([N+](=O)[O-])cc(C(F)(F)F)c4)CC2)O1,5 +2645,C[C@H]1COCCN1c1nc(NCc2c(C(F)(F)F)nccc2)c2cccnc2n1,16 +2646,C[C@H]1Cc2c([C@@H](C)O1)n(C)nc2C(=O)NCc1cccnc1-n1ccnc1,8 +2647,C[C@H]1Cc2c([nH]nc2C(=O)N2CCc3c(C2)c(C(F)(F)F)n[nH]3)[C@@H](C)O1,16 +2648,C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5[C@H](O)C[C@]43C)[C@H]12,11 +2649,C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O,26 +2650,C[C@H]1[C@H](O)CN1C(c1ccccc1)c1ccccc1,12 +2651,C[C@H]1c2cccc(CCC(C)(C)O)c2C[C@H](CO)N1C(=O)Cc1c(Cl)cccc1Cl,7 +2652,C[C@](N)(c1ccc(Cl)cc1)[C@](C)(N)c1ccc(Cl)cc1,10 +2653,C[C@]1(C(=O)O)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1,16 +2654,C[C@]1(F)[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O,5 +2655,C[C@]1(O)C[C@@H](O)[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21,5 +2656,C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO,39 +2657,C[C@]12C=CC(=O)N[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)Nc3c(C(F)(F)F)ccc(C(F)(F)F)c3)CC[C@@H]12,24 +2658,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC1CCCC1,31 +2659,C[C@]12CCCN1CC1=NNC(=O)c3c4c1c2[nH]c4cc(F)c3,33 +2660,C[C@]12CC[C@H](O)C[C@@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O,13 +2661,C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)[C@@H](O)[C@H]3O[C@]132,16 +2662,C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2C[C@@H](O)[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O,15 +2663,C[N+](C)(C)NCCC(=O)[O-],16 +2664,C[S+]([O-])/C=C/CCN=C=S,5 +2665,Cc1[nH]c2ccccc2c1Cc1nc2ccccc2n1CC(C)O,21 +2666,Cc1[nH]c2ccccc2c1SCC(=O)Nc1ccc(F)cc1,18 +2667,Cc1c(-c2cc3c(cc2)C(=O)N(C2CC2)C3)nnn1-c1c(F)nccc1,8 +2668,Cc1c(-c2cc3c(cc2)NC(=O)CC3)nc(NC(=O)c2nccn3ccnc23)s1,13 +2669,Cc1c(-c2cc3cnc(NCCN4CCOCC4)nc3cc2)cc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1,16 +2670,Cc1c(-c2ccncc2)ccc(NC(=O)NC2CC(C)(F)C2)c1,26 +2671,Cc1c(-c2cnc3c4c(cc(C(C)(C)O)cc4)n([C@H](c4ccccc4)C4CCOCC4)c3c2)n(C)nn1,9 +2672,Cc1c(-c2nc3c4cccnc4c4ncccc4c3[nH]2)c2c(ccc(F)c2)[nH]1,13 +2673,Cc1c(-c2nc3ccccc3n2CC(=O)O)scn1,14 +2674,Cc1c(-c2nn3c(CSC(C)(C)C)nnc3s2)cco1,5 +2675,Cc1c(-n2c(CCC(=O)O)ccc2-c2ccc(-n3ccnc3)cc2)ccc(C(N)=O)c1,8 +2676,Cc1c(-n2ccc(C(=O)O)n2)ccc(F)c1,12 +2677,Cc1c(-n2cccn2)ccc(C(=O)O)c1,8 +2678,Cc1c(Br)c(C(=O)N/N=C/c2ccsc2)nn1C,5 +2679,Cc1c(Br)c(C(=O)N/N=C/c2cscc2)nn1C,5 +2680,Cc1c(Br)c(NC2CCC(O)CC2)nc(-n2c(C)ccc2C)n1,8 +2681,Cc1c(Br)ccc(N2CCN(CC3CC3)CC2)n1,5 +2682,Cc1c(C#N)c(O)c(Cc2ccccc2)c(=O)n1-c1ccccc1,16 +2683,Cc1c(C#N)c2nc3ccccc3n2c(/N=C/N2CCOCC2)c1,10 +2684,Cc1c(C(=O)N(C)C(C)C(=O)O)nc(-c2ccco2)s1,13 +2685,Cc1c(C(=O)N(C)Cc2cnc(C(C)C)nc2)sc(C(C)(C)C)n1,8 +2686,Cc1c(C(=O)N(C)c2ccc(Cl)cc2)c(-c2ccccc2Cl)no1,5 +2687,Cc1c(C(=O)N2CC(C3CCOCC3)C2)sc(NC(=O)c2cc(F)ccc2)c1,14 +2688,Cc1c(C(=O)N2CCCC(=O)c3c2ccc(Cl)c3)ccc(N)c1,8 +2689,Cc1c(C(=O)N2CCCC(S(C)(=O)=O)CC2)cc[nH]1,15 +2690,Cc1c(C(=O)N2CCCCC2Cc2ccccc2)cc(S(C)(=O)=O)cc1,8 +2691,Cc1c(C(=O)N2CCCN(C)CC2)c(-c2cnccc2)no1,8 +2692,Cc1c(C(=O)N2CCN(CC(F)(F)F)CC2)cnn1-c1nn2cccc2c(=O)[nH]1,14 +2693,Cc1c(C(=O)N2CCNCC2)oc2c1cccc2Cl,8 +2694,Cc1c(C(=O)N2CCOCC2)cccc1NC(=O)c1cc2c(cc1)OCC2,10 +2695,Cc1c(C(=O)N2CCOCC2c2nocn2)sc2cccc(F)c12,5 +2696,Cc1c(C(=O)N2C[C@@H]3C4C=CC(C4)[C@@H]3C2)nnn1-c1cn(C)nc1,8 +2697,Cc1c(C(=O)NC(C)c2cc3c(cc2)NC(=O)CC3)cc2c(C)nn(C)c2n1,21 +2698,Cc1c(C(=O)NC2C3CCCC2CC(N)C3)c(=O)[nH]c(C(C)C)n1,11 +2699,Cc1c(C(=O)NC2CCC(=O)NC2=O)ccc(-c2cccs2)n1,13 +2700,Cc1c(C(=O)NCC(=O)NCC(F)(F)F)ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c1,28 +2701,Cc1c(C(=O)NCC(C)(C)C(=O)O)ccc(F)c1,15 +2702,Cc1c(C(=O)NCCCn2ccnc2C)sc(S(N)(=O)=O)c1,26 +2703,Cc1c(C(=O)NCCN2CCOC(C)(C)C2)cco1,8 +2704,Cc1c(C(=O)NCc2cc(-n3ccc(C(=O)O)n3)ccc2)nco1,13 +2705,Cc1c(C(=O)Nc2ccc(Cc3ccncc3)cc2)ccnn1,13 +2706,Cc1c(C(=O)Nc2ccc(F)cc2)sc2c1c(=O)n1CCCc1n2,10 +2707,Cc1c(C(=O)Nc2ncc(-c3cc4c(cc3Cl)OC(F)(F)O4)nc2)c(F)ccc1,5 +2708,Cc1c(C(=O)Nc2nn(Cc3ccc(C(F)(F)F)cc3)c3ccccc23)cco1,8 +2709,Cc1c(C(=O)O)[nH]nc1-c1ccccc1,25 +2710,Cc1c(C(=O)O)c(C(C)C)n[nH]1,8 +2711,Cc1c(C(=O)O)c(S(=O)(=O)NCc2cscc2)c(C)o1,8 +2712,Cc1c(C(=O)O)ccc(-n2ccnc2)c1,13 +2713,Cc1c(C(=O)O)ccc(NC(=O)c2cscn2)c1,5 +2714,Cc1c(C(=O)O)ccc(S(=O)(=O)NCc2nncn2C)c1,13 +2715,Cc1c(C(=O)O)cn[nH]1,8 +2716,Cc1c(C(=O)O)cnn1-c1ccccc1,8 +2717,Cc1c(C(=O)O)cnn1-c1ccccc1F,8 +2718,Cc1c(C(=O)O)cnn1C(C)C,8 +2719,Cc1c(C(=O)O)cnn1C(C)C(C)C,9 +2720,Cc1c(C(=O)O)cnn1C1CCCC1,8 +2721,Cc1c(C(=O)O)cnn1CCO,5 +2722,Cc1c(C(=O)O)nnn1Cc1ccc(F)cc1,8 +2723,Cc1c(C(=O)O)oc2c1cccc2F,5 +2724,Cc1c(C(=O)OC(C)c2ccncc2)sc(-c2ncccn2)n1,8 +2725,Cc1c(C(C)NC(=O)N(C)CC2CCCCC2)cnn1C,8 +2726,Cc1c(C(C)NC(=O)NC2CCN(S(C)(=O)=O)CC2)cnn1C,20 +2727,Cc1c(C(N)=O)cc(NC(=O)C2CC2c2ccc(Cl)cc2)cc1,15 +2728,Cc1c(C)[nH]c(-c2cc(NCc3ccccc3)ccc2)n1,18 +2729,Cc1c(C)c(-n2cnnn2)c(C(=O)NCCn2ccnc2)cc1,8 +2730,Cc1c(C)c(C(=O)NS(=O)(=O)c2cnc3CCCn23)cs1,14 +2731,Cc1c(C)c(C(=O)O)c2cc1OC1OC(C(O)C(O)C1O)C(O)C(O)C1OC(O2)C(O)C(O)C1O,16 +2732,Cc1c(C)c(N2CCN(C(=O)C3CCc4cncn4C3)CC2)ccc1,7 +2733,Cc1c(C)c2c(CCC(C)(COc3ccc(CC4SC(=O)NC4=O)cc3)O2)c(C)c1O,8 +2734,Cc1c(C)c2c(nc(C(C)N3C[C@@H](N)[C@H](c4ccccc4)C3)[nH]c2=O)s1,12 +2735,Cc1c(C)c2c(nc3SCC(c4cccs4)=Nn3c2=O)s1,8 +2736,Cc1c(C)c2c(oc1=O)c(C)c(OC(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)cc2,13 +2737,Cc1c(C)c2c(s1)-n1c(C)nnc1[C@H](CC(=O)NCCCCCCCCCCNC(=O)C[C@@H]1N=C(c3ccc(Cl)cc3)c3c(sc(C)c3C)-n3c(C)nnc13)N=C2c1ccc(Cl)cc1,8 +2738,Cc1c(C)cc(-c2cnc(SCC(=O)Nc3c(F)ccc(F)c3)o2)cc1,5 +2739,Cc1c(C)cc(C(=O)COc2cccc(NC(=O)c3cccs3)c2)cc1,28 +2740,Cc1c(C)cc(OCCCC(=O)N2CCCc3c2nc(C(N)=O)cc3)cc1,11 +2741,Cc1c(C)cc(S(=O)(=O)Cc2noc(C(C)C)n2)cc1,8 +2742,Cc1c(C)n(C2CCCC2)c2ncnc(N3CCCN(C)CC3)c12,8 +2743,Cc1c(C)n(CC(=O)N2CCC(N3CCCC3)C2)c(=O)s1,8 +2744,Cc1c(C)nc(N2C[C@@H](C)N(CCO)[C@@H](C)C2)nn1,8 +2745,Cc1c(C)nc2cc(C(=O)O)ccc2n1,16 +2746,Cc1c(C)oc(-c2cc(NC(=O)c3cn(C4CCNCC4)nn3)ccc2)n1,5 +2747,Cc1c(C)oc(CN2CCC(CNC(=O)NCc3cc(CO)ccc3)CC2)n1,12 +2748,Cc1c(C)oc(CN2CCCN(C(C)C(=O)Nc3c(Cl)c(Cl)ccc3)CC2)n1,8 +2749,Cc1c(C)oc(CN2CCOc3ccccc3C2C(=O)O)n1,8 +2750,Cc1c(C)sc(C(C)(C)NC(=O)c2c(C)n(C)nc2C)n1,8 +2751,Cc1c(C)sc(C2CCCN(Cc3nc(C(=O)O)cs3)C2)n1,8 +2752,Cc1c(C2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cnn1C,13 +2753,Cc1c(CC(=O)N2CCN(C(=O)Cn3cnnn3)CC2)nc(-c2ccco2)o1,18 +2754,Cc1c(CC(=O)N[C@H](CCCNC(N)=O)C(=O)O)c(=O)oc2c1ccc(O)c2,10 +2755,Cc1c(CC(=O)O)cnn1C,8 +2756,Cc1c(CC(=S)N2CCOCC2)c(=O)n(-c2ccccc2)n1C,8 +2757,Cc1c(CCC(=O)Nc2ccccc2F)c(=O)n(-c2nc(-c3ccc(F)cc3)cs2)[nH]1,16 +2758,Cc1c(CCC(=O)O)cnn1C,8 +2759,Cc1c(CCCNC(=O)CCNC(=O)c2cc3c([nH]2)c([N+](=O)[O-])ccc3)cn[nH]1,21 +2760,Cc1c(CCN)c2c(ccc(O)c2)[nH]1,5 +2761,Cc1c(CCNC(=O)Nc2cccc(-c3n[nH]c4c3COCC4)c2)ccnc1,15 +2762,Cc1c(CCNC(=O)c2cn(C)nc2C(F)(F)F)nc(-c2ccccc2)o1,13 +2763,Cc1c(CCOC(=O)C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)scn1,8 +2764,Cc1c(CN(C)C(C)c2ccc(S(N)(=O)=O)cc2)cc(C(=O)O)s1,10 +2765,Cc1c(CN2CCCC(CCO)C2)nc(-c2cccs2)o1,8 +2766,Cc1c(CN2CCCCC2)c(CN2CCCCC2)c(C)s1,8 +2767,Cc1c(CNC(=O)c2cc(Cl)c(OC3CCCCC3)nc2)cn[nH]1,13 +2768,Cc1c(CNC(=O)c2ccc(C(=O)O)o2)cnn1C,10 +2769,Cc1c(CNc2cc(C(=O)NCCO)cn3c(C)c(C)nc23)c(C)ccc1,23 +2770,Cc1c(Cc2ccc(C(F)(F)F)cc2)c(C(=O)NC2(c3ccc(C(=O)O)cc3)CC2)c(C)s1,13 +2771,Cc1c(Cc2ccccc2)c(=O)oc2c1ccc(OCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)c2,14 +2772,Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)NCC1CCCO1,30 +2773,Cc1c(Cl)cc(C(=O)NCC2CN(C)CCO2)cc1,8 +2774,Cc1c(Cl)cccc1-c1ccc(CNCCNCC(C)O)o1,8 +2775,Cc1c(Cl)sc(S(=O)(=O)NCC(O)C(=O)O)c1,8 +2776,Cc1c(F)c(=O)[nH]c(N2CC3CN(c4cc(=O)n5ccccc5n4)CC3C2)n1,10 +2777,Cc1c(F)c(C(=O)N2CCCC(c3n[nH]c(C4CC4)n3)C2)ccc1,13 +2778,Cc1c(F)cc(CCC(=O)NCc2cc(-c3cccs3)ncc2)cc1,17 +2779,Cc1c(F)ccc(-c2noc(CCC(=O)N3CCCC3CC(O)c3ccc(F)cc3)n2)c1,18 +2780,Cc1c(F)ccc(CNC(=O)c2cc(C(=O)NCc3cc(C)c(F)cc3)ncn2)c1,10 +2781,Cc1c(F)ccc(NC(=O)c2cc(S(=O)(=O)N[C@H]3CCOC3)ccc2)c1,23 +2782,Cc1c(I)c(C2C=CNC=N2)c(C)s1,5 +2783,Cc1c(N(C)C)cc(S(=O)(=O)N2CCC(c3nccn3C)C2)cc1,5 +2784,Cc1c(N(C)C)cc(S(=O)(=O)NC2CC(Cn3cccn3)C2)cc1,21 +2785,Cc1c(N(C)C)ccc(Cn2cnc3c2C[C@@H](C(=O)O)N(C(=O)C(c2ccccc2)c2ccccc2)C3)c1,5 +2786,Cc1c(N)[nH]c(=O)nc1,5 +2787,Cc1c(N=C2SCC(=O)N2/N=C\c2ccccc2Cl)c(=O)n(-c2ccccc2)n1C,8 +2788,Cc1c(NC(=O)C2(C#N)CCCC2)cc(C(=O)O)cc1,8 +2789,Cc1c(NC(=O)Cc2cc3c(OCCO3)c(Cl)c2)cncc1,10 +2790,Cc1c(NC(=O)N2CCC(C(=O)O)C2)cc(C(F)(F)F)cc1,10 +2791,Cc1c(NC(=O)N2CCCC2)cc(-c2nnco2)cc1,5 +2792,Cc1c(NC(=O)Nc2c(O)c(S(=O)(=O)[C@H]3CCCNC3)c(Cl)cc2)cccc1F,17 +2793,Cc1c(NC(=O)c2c3ncccn3nc2)ccc(NC(=O)c2nn(C)c3ccccc23)c1,5 +2794,Cc1c(NC(=O)c2cccc(Cl)c2)cccc1NC(=O)C1CC1,21 +2795,Cc1c(NC(=O)c2cccn(C)c2=O)ccc(-c2nc3c(ccc(F)c3)s2)c1,5 +2796,Cc1c(NC(=O)c2ccco2)c(C(=O)O)ccc1,25 +2797,Cc1c(NC(=O)c2ccco2)cc(C(=O)O)cc1,20 +2798,Cc1c(NC(=O)c2cnccc2)cc(-c2nn3cnnc3s2)cc1,10 +2799,Cc1c(NC(=O)c2nnc(N3CCCC3)cc2)ccc(F)c1,8 +2800,Cc1c(NS(=O)(=O)c2c(C)cc(F)cc2)cc(N2CCCS2(=O)=O)cc1,8 +2801,Cc1c(NS(=O)(=O)c2ccccc2)ccc(Br)c1,5 +2802,Cc1c(Nc2nccc(-c3cnccc3)n2)cc(NC(=O)c2ccc(CN3CCNCC3)cc2)cc1,15 +2803,Cc1c(O)c2c(oc1=O)C(C)(O)C(C)OC2,10 +2804,Cc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(=O)cco1,18 +2805,Cc1c(S(=O)(=O)N(C)/N=C/c2cnc3ccc(Br)cn23)cc([N+](=O)[O-])cc1,5 +2806,Cc1c(S(=O)(=O)N2CCN(CC(C)(C)O)C(C)C2)c(N)no1,12 +2807,Cc1c(S(=O)(=O)N2CCc3c(ccs3)C2C(=O)O)cnn1C,10 +2808,Cc1c(S(=O)(=O)NC(=O)C(F)(F)C2CCOCC2)scc1,7 +2809,Cc1c(S(=O)(=O)NC(C)c2cc(F)c(Cl)cc2Cl)n(C)nc1,13 +2810,Cc1c(S(=O)(=O)NC2CCCOCC2)ccc(C(F)(F)F)c1,8 +2811,Cc1c(S(=O)(=O)NCC2(C(=O)O)CCC2)ccc(Cl)c1,8 +2812,Cc1c(S(=O)(=O)NCCN2CCCOCC2)ccc(C(=O)O)c1,13 +2813,Cc1c(S(=O)(=O)Nc2ccccc2-n2ccnn2)cc(C(=O)O)o1,10 +2814,Cc1c(S(=O)(=O)Nc2cn(CC(=O)O)nc2)ccc(Cl)c1,5 +2815,Cc1c(Sc2ccncc2)c2c(cc1)[nH]c(N)nc2=O,13 +2816,Cc1c2NC(=O)C(O)(CC(=O)c3ccco3)c2c(Cl)cc1,4 +2817,Cc1c2cc(CO)oc(=O)c2cc(O)c1,13 +2818,Cc1c2ccc(NC(=O)c3cc(OC(F)F)ccc3)cc2n[nH]1,22 +2819,Cc1c2cccnc2c(O)c(Br)c1,5 +2820,Cc1c2ccn(CC(=O)N[C@H](CCCNC(N)=O)C(=O)O)c2ccc1,10 +2821,Cc1c2nc(N3CC(OC(=O)c4cn(C)nn4)C3)sc2c(C)cc1,8 +2822,Cc1c2nc(N3CCCCC3c3cn(C)nc3)sc2ccc1,8 +2823,Cc1c2ncn(CC3CC3)c2cc(Nc2ncc(-c3cn(C)cn3)cc2)c1F,36 +2824,Cc1c2oc(=O)c3c(CCN(C(=O)c4cc(OC(F)(F)F)c(NS(C)(=O)=O)cc4)C3)c2ccc1N1CCN(C)[C@@H](C)C1,14 +2825,Cc1cc(-c2cc3c(cc2)nc(C2CCOCC2)n3CCOC(F)(F)F)cn(C)c1=O,15 +2826,Cc1cc(-c2ccc(S(=O)(=O)N3CCC(C(=O)NC4CCCCCC4)CC3)o2)n[nH]1,26 +2827,Cc1cc(-c2nc(-c3cc(F)c(F)cc3)no2)nn1C(C)(C)C,5 +2828,Cc1cc(-n2c(=O)c3ccccc3n(Cc3nc(-c4cccs4)no3)c2=O)c(C)cc1,5 +2829,Cc1cc(-n2ncc(Nc3nc4c(cnn4C)c(=O)[nH]3)c2C)c(C)cc1,16 +2830,Cc1cc(-n2ncc3c2ncn2c(-c4ccco4)nnc32)ccc1,5 +2831,Cc1cc(=O)[nH]c(-c2cc(NC(=O)c3cn(CCCC#N)nn3)ccc2)n1,13 +2832,Cc1cc(=O)[nH]c(N[C@@H]2CC(Cn3cccn3)C[C@H]2O)n1,18 +2833,Cc1cc(=O)c(C(=O)NC(C)(C)CO)cn1C1CC1,13 +2834,Cc1cc(=O)c(COC(=O)C2CNC(=O)C2)n[nH]1,5 +2835,Cc1cc(=O)c(OCC(=O)N2CCN(S(C)(=O)=O)CC2)co1,5 +2836,Cc1cc(=O)c(OCC(=O)NCCNc2ncccn2)co1,13 +2837,Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)[C@@H](O)C3,8 +2838,Cc1cc(=O)c2c(O)c3c(cc2o1)O[C@H](C(C)(C)O)C3,8 +2839,Cc1cc(=O)n(CC(=O)N2CCC(COc3ccc4nc(C(C)(C)C)cn4n3)CC2)cn1,5 +2840,Cc1cc(=O)n(CC(=O)NCc2cccnc2-c2cccs2)cn1,13 +2841,Cc1cc(=O)n(CC(=O)Nc2ccccc2-c2csc(C)n2)cn1,8 +2842,Cc1cc(=O)n(CC(C)(O)C(=O)N2CCC(c3ccc(Br)cc3)CC2)cc1,5 +2843,Cc1cc(=O)nc(SCC(=O)N2CCN(c3ccccc3)CC2)[nH]1,13 +2844,Cc1cc(=O)nc(SCC(=O)Nc2ccccc2C#N)[nH]1,10 +2845,Cc1cc(=O)oc2c(C)c(OCc3n[nH]c(=S)o3)ccc12,10 +2846,Cc1cc(=O)oc2c1ccc(O)c2CN[C@@H](CC(C)C)C(=O)O,5 +2847,Cc1cc(=O)oc2c1ccc(OC1OC(C)C(O)C(O)C1O)c2,5 +2848,Cc1cc(=O)oc2c1ccc(OCc1n[nH]c(=S)o1)c2C,10 +2849,Cc1cc(=O)oc2cc(OC3OC(C)C(O)C(O)C3O)ccc12,11 +2850,Cc1cc(Br)ccc1NS(=O)(=O)c1cc2c3c(c1)CCC(=O)N3CCC2,5 +2851,Cc1cc(C(=O)N(C)C2CN(c3nccnc3C#N)C2)nn1C,8 +2852,Cc1cc(C(=O)N2CC(c3nc(-c4ccsc4)no3)C2)c(C)o1,5 +2853,Cc1cc(C(=O)N2CCCC(n3ccnc3)C2)c2c(C(C)C)noc2n1,12 +2854,Cc1cc(C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)ncc1F,8 +2855,Cc1cc(C(=O)N2CCN(c3ncccn3)CC2)nc(C2CC2)n1,5 +2856,Cc1cc(C(=O)N2CCc3c2ccc(F)c3)ncn1,8 +2857,Cc1cc(C(=O)NCC(=O)O)nc2ccccc12,13 +2858,Cc1cc(C(=O)NCC2(C(=O)O)CCOCC2)c(C)o1,18 +2859,Cc1cc(C(=O)NCC2CCN(c3ccccn3)CC2)no1,8 +2860,Cc1cc(C(=O)NCCn2ccc(-c3cccs3)n2)c(C)o1,5 +2861,Cc1cc(C(=O)NCc2nc3ccccc3[nH]2)nc(C2CC2)n1,16 +2862,Cc1cc(C(=O)N[C@@H]2Cc3ccccc3[C@H]2N)cnc1,7 +2863,Cc1cc(C(=O)Nc2cc(C(C)(C)C)no2)nc(C2CC2)n1,8 +2864,Cc1cc(C(=O)Nc2cccc(-c3ccn[nH]3)c2)nc(C2CC2)n1,38 +2865,Cc1cc(C(=O)Nc2cccc(C(F)(F)F)c2F)nc(C2CC2)n1,5 +2866,Cc1cc(C(=O)Nc2cccc3ncccc23)nc(C2CC2)n1,8 +2867,Cc1cc(C(=O)Nc2nc3c(s2)CCCC3)nc(C2CC2)n1,8 +2868,Cc1cc(C(=O)O)c(-n2ccnc2)cc1,12 +2869,Cc1cc(C(=O)O)n[nH]1,9 +2870,Cc1cc(C(=O)O)ncc1C(F)F,8 +2871,Cc1cc(C(=O)O)nn1-c1cc(F)ccc1,13 +2872,Cc1cc(C(=O)O)nn1-c1ccc(F)cc1,16 +2873,Cc1cc(C(=O)O)nn1-c1ccccc1,16 +2874,Cc1cc(C(=O)O)nn1C(C)C,13 +2875,Cc1cc(C(=O)O)nn1C(C)C1CC1,18 +2876,Cc1cc(C(CNC(=O)C2C3CCCC32)N2CCOCC2)ccc1,8 +2877,Cc1cc(C(F)(F)F)nc(N2CCN(Cc3cocn3)CC2)n1,8 +2878,Cc1cc(C)c(-c2c(O)c3cccc4c3n(c2=O)CCC4)c(C)c1,11 +2879,Cc1cc(C)c(-c2csc(NC(=O)c3ccccc3)n2)cc1,13 +2880,Cc1cc(C)c(/C=N/NC(=O)c2ccc(Br)o2)c(C)c1,11 +2881,Cc1cc(C)c(C(=O)N2CCC(O)(c3ccc(Cl)cc3)CC2)c(=O)[nH]1,9 +2882,Cc1cc(C)c(C(=O)NCCc2nc(-c3ccccc3)no2)c(=O)[nH]1,5 +2883,Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(n3nc(C(F)(F)F)n(C)c3=O)CC2)c1C,8 +2884,Cc1cc(C)c(C)c(S(=O)(=O)N2CCc3nc[nH]c3C2)c1C,21 +2885,Cc1cc(C)c(C)c(S(=O)(=O)N2CCc3ncncc3C2)c1C,13 +2886,Cc1cc(C)c(C)c(S(=O)(=O)NCC2CCN(Cc3ccco3)CC2)c1C,8 +2887,Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccc3ncsc3c2)c1C,16 +2888,Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccn3nccc3c2)c1C,16 +2889,Cc1cc(C)c(C)c(S(=O)(=O)Nc2cnc3ccccc3c2)c1C,16 +2890,Cc1cc(C)c(CC(=O)Nc2nc3c(s2)C(=O)CC(C)(C)C3)cc1,13 +2891,Cc1cc(C)c(CSC2=Nc3ccccc3C3=NC(CC(=O)NCc4cccs4)C(=O)N23)cc1,13 +2892,Cc1cc(C)c(NC(=O)C2CCCN2CCC(C)C)c(C)c1,16 +2893,Cc1cc(C)c(NC(=O)Cc2cccc3ccccc23)c(C)c1,5 +2894,Cc1cc(C)c(NC(=O)Cn2ccc(-c3ccccc3)n2)c(C)c1,8 +2895,Cc1cc(C)c(S(=O)(=O)N2CC3CCN(C)CC3C2)cc1,7 +2896,Cc1cc(C)c(S(=O)(=O)N2CCC=C(c3cn(C)nc3)C2)s1,5 +2897,Cc1cc(C)c(S(=O)(=O)NCC(C)(O)Cc2ccco2)cc1C,12 +2898,Cc1cc(C)c(S(=O)(=O)NCC(C)n2nc(C)nc2C)c(C)c1,13 +2899,Cc1cc(C)c(S(=O)(=O)Nc2c(C)nc(N(C)C)nc2C)cc1C,16 +2900,Cc1cc(C)c(S(=O)(=O)Nc2nc3c(C)cccc3s2)c(C)c1,16 +2901,Cc1cc(C)c(S(=O)(=O)Nc2noc(C(C)C)c2)cc1,15 +2902,Cc1cc(C)c2c(=O)cc(C(=O)NCC(c3cccs3)N3CCCCCC3)oc2c1,18 +2903,Cc1cc(C)c2c(n1)sc1c(=O)n(Cc3ccc(F)cc3)cnc12,6 +2904,Cc1cc(C)c2nc(N(CCCN(C)C)C(=O)C3=COCCO3)sc2c1,8 +2905,Cc1cc(C)cc(-c2nnc3sc(C4CCCCC4)nn23)c1,6 +2906,Cc1cc(C)cc(C(=O)NCC2(c3ccccc3)CCOCC2)c1,9 +2907,Cc1cc(C)cc(C(=O)NCCc2nc3cccnc3n2C(C)C)c1,9 +2908,Cc1cc(C)cc(N2CC(C(=O)Nc3nccs3)CC2=O)c1,13 +2909,Cc1cc(C)cc(N2CCC(NC(=O)c3cccs3)C2=O)c1,13 +2910,Cc1cc(C)cc(NC(=O)CN2CCC(C(=O)N3CCc4ccccc43)CC2)c1,8 +2911,Cc1cc(C)cc(NC(=O)Cc2nc(-c3ccccn3)n[nH]2)c1,21 +2912,Cc1cc(C)cc(NS(=O)(=O)c2cnc(Cl)c(Cl)c2)c1,8 +2913,Cc1cc(C)cc(OCC(=O)Nc2sc3c(c2C#N)CCCC3)c1,5 +2914,Cc1cc(C)cc(Oc2ccc(NC(=O)C3C4CC5C(OC(=O)C53)C4Br)cc2)c1,9 +2915,Cc1cc(C)n(-c2cc(N3CC(C(=O)N4CCN(c5ccc(O)cc5)CC4)C3)ncn2)n1,13 +2916,Cc1cc(C)n(-c2ccc(=O)n(CCNC(=O)c3cccs3)n2)n1,8 +2917,Cc1cc(C)n(-c2ccc(C(=O)NC(C)c3ccccc3)cc2)n1,8 +2918,Cc1cc(C)n(-c2ccc(C(=O)NCc3cccs3)nn2)n1,8 +2919,Cc1cc(C)n(-c2ccc(NCCNC(=O)c3cccs3)nn2)n1,27 +2920,Cc1cc(C)n(-c2ccnc(N3CCC(C(=O)N4CCN(c5ccccn5)CC4)CC3)n2)n1,5 +2921,Cc1cc(C)n(-c2ccnc(N3CCC(C(=O)N4CCc5ccccc5C4)CC3)n2)n1,8 +2922,Cc1cc(C)n(-c2nc(C)c(C)c(=O)n2CC(=O)NCc2ccc3c(c2)OCO3)n1,10 +2923,Cc1cc(C)n(-c2nc3c(N)ncnc3n2Cc2ccccc2)n1,8 +2924,Cc1cc(C)n(-c2nccnc2Oc2ccc(Cl)cc2)n1,8 +2925,Cc1cc(C)n(CCC(=O)N2CCCC(c3n[nH]c(C4CC4)n3)C2)n1,18 +2926,Cc1cc(C)n(CCNC(=O)c2cc(-c3ccccn3)n[nH]2)n1,10 +2927,Cc1cc(C)n(CCNC(=O)c2cc(C(F)(F)F)nc(C)n2)n1,8 +2928,Cc1cc(C)n(CCNC(=O)c2ccc(C)c(-n3cnnn3)c2)n1,29 +2929,Cc1cc(C)n(CCNC(=O)c2ccc(N3CCCC3)nn2)n1,8 +2930,Cc1cc(C)n(CCNC(=O)c2nnn(-c3ccccc3)n2)n1,8 +2931,Cc1cc(C)nc(N2C3CCC2CC(n2cc(C(C)(C)C)nn2)C3)n1,8 +2932,Cc1cc(C)nc(N2CC3CN(C(=O)c4c(-n5nccn5)cccc4F)CC3C2)n1,15 +2933,Cc1cc(C)nc(N2CC3CN(Cc4ccccc4)CC3C2)n1,8 +2934,Cc1cc(C)nc(N2CCN(c3nc(C4CC4)nc(C)c3C)CC2)n1,5 +2935,Cc1cc(C)nc(NC(=O)c2ccc(C(=O)NC(C)C)cc2)c1,8 +2936,Cc1cc(C)nc(NC2=NCCN2C(=O)Nc2cc(Cl)c(Cl)cc2)n1,5 +2937,Cc1cc(C)nc(Nc2ccccc2)n1,6 +2938,Cc1cc(C)nc(OC2CCCN(C(=O)Cc3ccsc3)C2)n1,8 +2939,Cc1cc(C)nc(OC2CCN(S(=O)(=O)c3cccs3)C2)n1,8 +2940,Cc1cc(C)nc(SCC(=O)NN=C2CCCCCC2)n1,8 +2941,Cc1cc(C)nc(SCC[S+]([O-])c2ccc(C(C)(C)C)cc2)n1,8 +2942,Cc1cc(C)nc(SCc2c(C(=O)NC3CCCC3)nnn2-c2ccccc2)n1,8 +2943,Cc1cc(CN2CCC(=C3c4c(cc(Cl)cc4)CCc4c3nccc4)CC2)cnc1,8 +2944,Cc1cc(CN2CCCC(COc3ncccc3C(F)(F)F)C2)on1,8 +2945,Cc1cc(CNC(=O)N2CCN(c3c(Cl)cc(F)cc3)CC2)n[nH]1,18 +2946,Cc1cc(CNC(=O)c2cc(-c3cccs3)nn2C)ncn1,22 +2947,Cc1cc(CNC(=O)c2sc(C)nc2C)nc(N2CCOCC2)n1,16 +2948,Cc1cc(COCC(=O)N2CC(C)(C)O[C@@]3(C[C@@H]4CC[C@H]3C4)C2)no1,12 +2949,Cc1cc(COc2cc(C)cc3c2c2c(CCC2)c(=O)o3)ccc1,5 +2950,Cc1cc(COc2ccccc2CN(CC[C@H](N)C(=O)O)Cc2ccccc2OCc2cccc(C)c2)ccc1,13 +2951,Cc1cc(COc2coc(CSc3nncn3C)cc2=O)c(C)cc1,5 +2952,Cc1cc(CSc2nc3ccccc3c(=O)n2Cc2ccc(C(=O)NC3CC3)cc2)ccc1,8 +2953,Cc1cc(Cl)ccc1OCC(=O)Oc1cccc2ccccc12,5 +2954,Cc1cc(F)c(Nc2c3ccc(OCc4ccccc4)cc3ncn2)cc1O,12 +2955,Cc1cc(F)cnc1C(=O)N1CCN(c2nsc3ccccc23)CC1,8 +2956,Cc1cc(N(C)C)n2nc(-c3ccc(Cl)cc3)c(C)c2n1,8 +2957,Cc1cc(N(C)C)nc(N2CCN(CC(=O)N3CCOCC3)CC2)n1,8 +2958,Cc1cc(N(C)C)nc(NCCNC(=O)Nc2ccc(C)c(C)c2)n1,17 +2959,Cc1cc(N(C)C2CCN(C(=O)CCc3ccccc3)CC2)ncn1,8 +2960,Cc1cc(N)ccc1C(=O)N1CCCC(=O)c2cc(Cl)ccc21,5 +2961,Cc1cc(N)n(-c2ncnc3c2cnn3-c2cccc(C)c2C)n1,7 +2962,Cc1cc(N2CC(Cn3cc(Cl)cn3)C2)n2nccc2n1,8 +2963,Cc1cc(N2CC(n3c(C)nc4ccccc43)C2)n2ncnc2n1,13 +2964,Cc1cc(N2CC3CN(S(=O)(=O)N4CCCC4)CC3C2)ncn1,6 +2965,Cc1cc(N2CCC(C)CC2)n2nc(-c3ccc(Cl)cc3)nc2n1,3 +2966,Cc1cc(N2CCC(CNC(=O)C(C)(C)Oc3ccc(Cl)cc3)CC2)ccn1,13 +2967,Cc1cc(N2CCC(CNC(=O)CCCc3ccccc3)CC2)ccn1,10 +2968,Cc1cc(N2CCC(Cn3cnc4cc(F)ccc4c3=O)CC2)n2nc(C)cc2n1,10 +2969,Cc1cc(N2CCC(NC(=O)Nc3ccc(F)cc3)C2=O)ccc1F,23 +2970,Cc1cc(N2CCCC(COc3ncccn3)C2)n2nccc2n1,8 +2971,Cc1cc(N2CCCC2)nc(CNC(=O)Cc2ccc(F)cc2)n1,8 +2972,Cc1cc(N2CCCC2)nc(N2CCN(Cc3cccnc3)CC2)n1,8 +2973,Cc1cc(N2CCCCC2)cc(C)c1-c1csc(NC(=O)c2ccncc2)n1,10 +2974,Cc1cc(N2CCN(CCc3nc4ccccc4cc3)CC2)ccc1,8 +2975,Cc1cc(N2CCN(Cc3ccncc3)CC2)nc(N(C)C)n1,8 +2976,Cc1cc(N2CCN(c3nccc4ccccc34)CC2)nc(C)n1,13 +2977,Cc1cc(NC(=O)C(C)n2nc(C(F)(F)F)ccc2=O)n[nH]1,21 +2978,Cc1cc(NC(=O)CCCOc2ccc(Cl)cc2C)no1,5 +2979,Cc1cc(NC(=O)CN(C)c2nc3c(F)cccc3s2)no1,12 +2980,Cc1cc(NC(=O)CN2CCC(NC(=O)c3ccccc3C)CC2)no1,13 +2981,Cc1cc(NC(=O)COc2ccc(Cl)cc2Cl)n(C)n1,21 +2982,Cc1cc(NC(=O)N(C2=NCCC2)c2cc(F)ccc2)ccc1,8 +2983,Cc1cc(NC(=O)N2CCCC(N3CCCC3)C2)c(C)cc1,8 +2984,Cc1cc(NC(=O)N2CCCC(c3c[nH]nc3)C2)cn2ccnc12,18 +2985,Cc1cc(NC(=O)N2CCOCC(C)C2)nn1-c1cc(Cl)ccc1,7 +2986,Cc1cc(NC(=O)Nc2ccc(-c3c4c(N)n[nH]c4ccc3)cc2)c(F)cc1,18 +2987,Cc1cc(NC(=O)Nc2ccc(Cn3ccnc3)cc2)nn1C,15 +2988,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2Cl)no1,10 +2989,Cc1cc(NC(=O)c2ccc(Br)cc2)cc2c1OCCO2,5 +2990,Cc1cc(NC(=O)c2ccccc2C(F)(F)F)ccc1N1CCCCC1=O,13 +2991,Cc1cc(NC2CCCC2)n2nc(C)c(-c3ccccc3)c2n1,8 +2992,Cc1cc(NC2CN(c3nnc(C)s3)C2)nc(C2CC2)n1,13 +2993,Cc1cc(NC[C@H]2CC[C@@H](c3nc(C4CC4)n[nH]3)O2)c(C#N)cn1,13 +2994,Cc1cc(NCc2cn(-c3cccs3)nn2)n2nc(C)cc2n1,8 +2995,Cc1cc(NS(=O)(=O)c2cccc(C(=O)N3CCOCC(C)C3)c2)no1,16 +2996,Cc1cc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)ncc1,13 +2997,Cc1cc(O)c2c(C)c(CC(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)c(=O)oc2c1,13 +2998,Cc1cc(O)cc(C)c1C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O,13 +2999,Cc1cc(OC(=O)c2c(O)c(C)c(O)c(C)c2C)cc(O)c1C(=O)NC(C(=O)O)C(C)O,16 +3000,Cc1cc(OC2CCN(C(=O)Cc3ccsc3)CC2)nc(C)n1,8 +3001,Cc1cc(OC2CCN(C(=O)Cn3cccc3)C2)nc(C)n1,7 +3002,Cc1cc(OC2CN(C(=O)c3c(C)nn(C)c3C)C2)ccn1,8 +3003,Cc1cc(OC2CN(C(=O)c3cccc(N(C)C)c3)C2)ccn1,8 +3004,Cc1cc(OCC(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)c(C)cc1,10 +3005,Cc1cc(OCC(=O)NC2CCCCC2NC(=O)COc2c(C)ccc(C)c2)c(C)cc1,20 +3006,Cc1cc(OCC(=O)NCCNC(=O)c2cnccn2)ccc1Cl,18 +3007,Cc1cc(OCC2CCCN(C(=O)CN3C(=O)CCC3=O)C2)ccn1,8 +3008,Cc1cc(OCC2CCCN(C(=O)c3ccc(Cl)cc3)C2)ccn1,8 +3009,Cc1cc(OCC2CCN(C(=O)c3ccccn3)CC2)ccn1,8 +3010,Cc1cc(OCCCc2c3C(=O)N(c4cn(C)c5c4cc(C(=O)O)cc5)C[C@@H](C)n3c3c2ccc(Cl)c3-c2c(C)n(C)nc2C)cc(C)c1Cl,12 +3011,Cc1cc(OCc2ccc(C(=O)N3CCOCC3)o2)ccc1Cl,5 +3012,Cc1cc(Oc2c[nH]c(=O)nc2)ccc1,5 +3013,Cc1cc(S(=O)(=O)N2CCCC(Oc3nc(C)nc(C)c3)C2)c(C)cc1,8 +3014,Cc1cc(S(=O)(=O)NC(C)CCc2ccccc2)cnc1N,13 +3015,Cc1cc(S(=O)(=O)Nc2cc(F)c(C(=O)O)cc2)ccc1,8 +3016,Cc1cc(S(=O)(=O)Nc2nccs2)c(C)cc1Br,13 +3017,Cc1cc(Sc2nnc(C)s2)nc(Sc2nnc(C)s2)n1,5 +3018,Cc1cc2c(=O)n(C)c(SCC(=O)NC3CCCC3)nc2s1,5 +3019,Cc1cc2c(N3CC4CN(c5cc(=O)n(C)c(=O)[nH]5)CC4C3)nccn2n1,13 +3020,Cc1cc2c(N3CCCN(c4ccc5nnc(C)n5n4)CC3)nccn2n1,8 +3021,Cc1cc2c(N3CCN(CC(C)(C)O)CC3C)ncnc2cc1,8 +3022,Cc1cc2c(N3CCOC(C(=O)N4CCSCC4)C3)nccn2n1,5 +3023,Cc1cc2c(Nc3ccccc3N=C2N2CCN(C)CC2)s1,24 +3024,Cc1cc2c(OC(C(O)CC(C)C)O2)c(=O)[nH]1,5 +3025,Cc1cc2c(cc1)N(C(=O)Cc1ccc(Cl)cc1)C1CCN(C)CC21,8 +3026,Cc1cc2c(cc1)[n+](C)c(-c1ccc(N(C)C)cc1)s2,6 +3027,Cc1cc2c(cc1)cc(S(=O)(=O)NCCn1nc(C)c(Cl)c1C)cc2,21 +3028,Cc1cc2c(cc1C(=O)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C,4 +3029,Cc1cc2c(cc1C)C(C(=O)O)CO2,5 +3030,Cc1cc2c(cc1C)CN(c1cccc(C(=O)N/N=C/c3ccco3)c1)C2,5 +3031,Cc1cc2c(cc1Cl)N(C(=O)Nc1cnc(Oc3c(C)nccc3)cc1)CC2,35 +3032,Cc1cc2c(cc1S(=O)(=O)N1CCCC1C(=O)N1CCCCCC1)OC(C)C(=O)N2,14 +3033,Cc1cc2c(ccc(Nc3nc(Nc4cc5c(cc4)[nH]c(C)c5)ncc3)c2)[nH]1,13 +3034,Cc1cc2c(ccc(Oc3ncnn4cc(OC[C@@H](C)OC(=O)[C@H](C)N)c(C)c34)c2F)[nH]1,13 +3035,Cc1cc2c(nc(C)n(NC(=O)c3nn(C)cc3Br)c2=O)s1,5 +3036,Cc1cc2c(nc1)OCCN2C(=O)CC(C)NC(=O)C1CCCCC1,13 +3037,Cc1cc2cc(C(=O)N/N=C/c3cnccc3)c(C)nc2cc1,20 +3038,Cc1cc2cc(CNC(=O)Nc3ccc(Cl)cc3)ccc2n1C,15 +3039,Cc1cc2cc(CNS(=O)(=O)c3ccc(F)cc3)ccc2n1C,5 +3040,Cc1cc2ccccc2n1CC(=O)N[C@@H](Cc1ccccc1)C(=O)O,13 +3041,Cc1cc2n(n1)C(c1ccc3c(c1)OCO3)Nc1ccccc1-2,8 +3042,Cc1cc2nc(C)c(C(=O)N/N=C/c3cn(-c4ccccc4)nc3-c3cccs3)n2cc1,13 +3043,Cc1cc2ncn(S(=O)(=O)c3c(C)c(C)cc(C)c3C)c2cc1C,8 +3044,Cc1ccc(-c2c(-c3ccc(C)cc3)nc3c(N)nnc(N)c3n2)cc1,8 +3045,Cc1ccc(-c2c(CNS(=O)(=O)c3ccc(Br)s3)cccn2)cc1,13 +3046,Cc1ccc(-c2c(COc3ccc(CCC(=O)O)cc3)cc(F)cc2)cc1,5 +3047,Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1,31 +3048,Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)OC(C)C)c3n2)cc1,5 +3049,Cc1ccc(-c2cc(CC(=O)Nc3ccc(Cl)cc3)no2)cc1,14 +3050,Cc1ccc(-c2cc3c4nnc(CCC(=O)N5CCN(C6CCCCC6)CC5)n4ccn3n2)cc1C,5 +3051,Cc1ccc(-c2cc3ncc(-c4ccc(Cl)cc4)c(N)n3n2)cc1,11 +3052,Cc1ccc(-c2ccc(=O)n(C(C)C(=O)N3CCCC3)n2)cc1,5 +3053,Cc1ccc(-c2ccc(C(=O)NCc3cccnc3)o2)cc1Cl,8 +3054,Cc1ccc(-c2ccc(N3CCN(C(=O)C4CC4)CC3)nn2)c(C)c1,8 +3055,Cc1ccc(-c2cccc(CNC(=O)Nc3cc(N4C(=O)CNC4=O)ccc3)c2)cc1,13 +3056,Cc1ccc(-c2cn(-c3ccccc3)nc2N2CCOCC2)cc1,5 +3057,Cc1ccc(-c2n[nH]c(C(=O)N(C)Cc3n[nH]c(C)n3)c2)cc1,16 +3058,Cc1ccc(-c2n[nH]c3c2C(c2cc(O)ccc2)N(c2ccc(C(=O)O)cc2)C3=O)cc1,16 +3059,Cc1ccc(-c2nc(CCNC(=O)c3cn(C)c(=O)cc3)co2)cc1,31 +3060,Cc1ccc(-c2nc3c(N)nnc(N)c3nc2-c2ccc(C)cc2)cc1,7 +3061,Cc1ccc(-c2nc3nc4c(c(N5CCCC5)n3n2)CCC4)cc1,5 +3062,Cc1ccc(-c2nn3cnnc3s2)cc1NC(=O)c1cccnc1,13 +3063,Cc1ccc(-c2nnc(Cc3nc(-c4ccccn4)no3)o2)cc1F,10 +3064,Cc1ccc(-c2noc(CCN3CCN(C(C)C)CC3)n2)cc1,7 +3065,Cc1ccc(-n2c(-c3ccco3)nc3ccccc3c2=O)c(C)c1,6 +3066,Cc1ccc(-n2c(C)cn(C(=O)c3ccccc3)c2=S)cc1,5 +3067,Cc1ccc(-n2cc(C(=O)N3CCN(c4ncccn4)CC3)nn2)cc1,8 +3068,Cc1ccc(-n2ccnc2N2CCN(C(=O)c3cc(=O)c4ccccc4o3)CC2)cc1,6 +3069,Cc1ccc(-n2cnnn2)c(S(=O)(=O)N2CCOCC2)c1,5 +3070,Cc1ccc(-n2nc3c(=O)n(CC(=O)c4ccc(F)cc4)nc(C)c3c2C)cc1,8 +3071,Cc1ccc(-n2nnnc2CN2CCN(C(=O)C(C)(C)C)CC2)cc1,5 +3072,Cc1ccc(/C=C2\CNC/C(=C\c3ccc(C)cc3)C2=O)cc1,8 +3073,Cc1ccc(=O)n(C(C)C(=O)NCCOc2ccc(F)cc2)n1,8 +3074,Cc1ccc(=O)n(CC2CN(C(=O)Cc3ccc(Cl)cc3)C2)n1,7 +3075,Cc1ccc(=O)n(CC2CN(C(=O)c3ccc4ncsc4c3)C2)n1,8 +3076,Cc1ccc(=O)n(CC2CN(c3cnc4ccccc4n3)C2)n1,8 +3077,Cc1ccc(=O)n(CC2CN(c3ncnc4cc(C)[nH]c34)C2)n1,23 +3078,Cc1ccc(=O)n(CCNC(=O)c2cc(=O)c3ccccc3o2)n1,18 +3079,Cc1ccc(C(=O)C(C)CN2CCCCC2)cc1,5 +3080,Cc1ccc(C(=O)C(C)OC(=O)c2ccc(Br)cn2)cc1,8 +3081,Cc1ccc(C(=O)C(C)OC(=O)c2ncc(Br)cc2)cc1,5 +3082,Cc1ccc(C(=O)C(C)Oc2cccc(NC(=O)c3ccco3)c2)cc1,23 +3083,Cc1ccc(C(=O)CSc2nc3cc(Cl)ccc3o2)cc1,5 +3084,Cc1ccc(C(=O)N2CCC(N3C(=O)CNC3=O)CC2)cc1F,5 +3085,Cc1ccc(C(=O)N2CCC(Oc3ncccc3Cl)CC2)cc1C,5 +3086,Cc1ccc(C(=O)N2CCC(n3ccnc3)CC2)n1C,8 +3087,Cc1ccc(C(=O)N2CCCn3nc(-c4ccc(F)cc4)cc3C2)cc1N1CCCC1=O,8 +3088,Cc1ccc(C(=O)N2CCN(c3ccc(C4CC4)nn3)CC2)c(C)c1,8 +3089,Cc1ccc(C(=O)N2CCN(c3nnc4ccc(C(F)(F)F)cn34)CC2)s1,8 +3090,Cc1ccc(C(=O)NCCCNC(=O)Cc2ccccc2)cn1,32 +3091,Cc1ccc(C(=O)NCCCNc2cc(=O)oc3ccccc23)cn1,29 +3092,Cc1ccc(C(=O)NCCNC(=O)Cc2ccc(Cl)cc2)cn1,23 +3093,Cc1ccc(C(=O)NCCn2ccnc2)c(-n2cnnn2)c1C,17 +3094,Cc1ccc(C(=O)Nc2ncc(Cc3ccccc3)s2)cc1,8 +3095,Cc1ccc(C(=O)c2cn(CC3CCCCC3)c3cc4c(cc3c2=O)OCCO4)cc1,5 +3096,Cc1ccc(C(=O)c2cn(CC3CCCOC3)c3c(cc(F)cc3)c2=O)cc1,5 +3097,Cc1ccc(C(C)(C)C)c(OCC(=O)NCc2ccco2)c1,5 +3098,Cc1ccc(C(C)C)c(OCC(O)CN2CCC(C)CC2)c1,8 +3099,Cc1ccc(C(C)C)c(OCC(O)CNC2CCCCC2)c1,8 +3100,Cc1ccc(C(C)N(C)C(=O)c2ccc(-n3ccnc3)cc2)cc1,8 +3101,Cc1ccc(C(CNC(=O)C2CCCN(C)C2)N(C)C)cc1,8 +3102,Cc1ccc(C(O)(C(=O)NNC2CCCCC2)c2ccc(C)cc2)cc1,13 +3103,Cc1ccc(C)c(CN2CCN(S(=O)(=O)C3CC3)CC2)c1,5 +3104,Cc1ccc(C)c(CNC(=O)c2c(C)sc3ccn(C)c(=O)c23)c1,5 +3105,Cc1ccc(C)c(CSC2=NCCN2C(=O)c2ccco2)c1,8 +3106,Cc1ccc(C)c(CSc2ccc3nnc(-c4cccnc4)n3n2)c1,5 +3107,Cc1ccc(C)c(CSc2n[nH]c3nc(=O)c(C)c(C)n23)c1,5 +3108,Cc1ccc(C)c(N2CCN(C(=O)c3cc(C4CC4)ncn3)CC2)c1,5 +3109,Cc1ccc(C)c(N2CCN(C(=O)c3cn4ccccc4n3)CC2)c1,8 +3110,Cc1ccc(C)c(N2CCN(c3cc(-n4ccnc4)ncn3)CC2)c1,6 +3111,Cc1ccc(C)c(NC(=O)C2CC(=O)OC23CCCCC3)c1,23 +3112,Cc1ccc(C)c(OCC(=O)NNC(=S)Nc2ccccc2)c1,18 +3113,Cc1ccc(C)c(S(=O)(=O)N2CCn3nc4c(c3C2)CCC4)c1,8 +3114,Cc1ccc(C)c2sc(N(CCCN3CCOCC3)C(=O)c3ccc(F)cc3F)nc12,8 +3115,Cc1ccc(C)c2sc(N3CC(OC(=O)c4c(F)cccc4F)C3)nc12,5 +3116,Cc1ccc(C)c2sc(N3CC(OC(=O)c4cn(C)nn4)C3)nc12,8 +3117,Cc1ccc(C2C=NN(c3ccc(Br)cc3)C2=O)cc1,21 +3118,Cc1ccc(C2CC(C(F)(F)F)n3nc(C(=O)N(C)Cc4c(C)n(C)nc4C)cc3N2)cc1,8 +3119,Cc1ccc(C2CC(c3cccc(C)c3)n3nc(N)nc3N2)cc1,5 +3120,Cc1ccc(CC(=O)Nc2cc(-n3ccc(C(=O)O)n3)ccc2)o1,71 +3121,Cc1ccc(CC(=O)Nc2nc3c(s2)C(=O)CC(C)(C)C3)c(C)c1,16 +3122,Cc1ccc(CN2CC(C(=O)NC3CCCCCC3)CC2=O)cc1,21 +3123,Cc1ccc(CN2CCCCC2c2nc(-c3ccncc3)no2)cc1,5 +3124,Cc1ccc(CNC(=O)C2(C)CCCN(C(=O)c3cccc(Br)c3)C2)cc1,8 +3125,Cc1ccc(CNC(=O)C2CCN(C(=O)N(C)C)CC2)s1,5 +3126,Cc1ccc(CNC(=O)COc2cc(=O)n3cccc(C)c3n2)cc1,8 +3127,Cc1ccc(CNC(=O)c2ccc(COc3ccc(F)cc3)o2)cc1,8 +3128,Cc1ccc(CNC(=O)c2nn(C)c3c2cc(F)cc3)n1C,5 +3129,Cc1ccc(CNc2nnc(N3CCOCC3)c3ccccc23)cc1,8 +3130,Cc1ccc(CSCCNC(=O)CN2C(=O)c3cccc4cccc2c34)cc1,5 +3131,Cc1ccc(CSc2nc3cc(-c4ccc(F)cc4)sc3c(=O)n2N)cc1,5 +3132,Cc1ccc(Cc2noc(CN3CCCCC3c3nc(C)no3)n2)cc1,8 +3133,Cc1ccc(Cl)c2c1NC(=O)C2(O)CC(=O)c1ccco1,5 +3134,Cc1ccc(Cl)cc1N1CCN(C(=O)N2CCCC2)CC1,8 +3135,Cc1ccc(Cl)cc1NC(=O)CN(C)S(=O)(=O)c1c[nH]c(C(=O)N2CCCC2)c1,10 +3136,Cc1ccc(Cl)cc1NC(=O)Cn1cnc2nc(N3CCCCC3)sc2c1=O,10 +3137,Cc1ccc(Cl)cc1S(=O)(=O)N1CCC(n2ccnn2)C1,8 +3138,Cc1ccc(Cn2nc(Br)nc2Sc2ccccc2N)cc1,8 +3139,Cc1ccc(N(C(=O)Nc2ccccc2)C2=NCCC2)cc1Cl,5 +3140,Cc1ccc(N(C)C(=O)c2cnn(-c3ccccc3)c2C)c(C)c1,8 +3141,Cc1ccc(N(C)S(=O)(=O)c2cc(-c3[nH]ncc3C(=O)N3CCCCC3)oc2C)cc1,25 +3142,Cc1ccc(N(Cc2ccc(C(=O)NCc3ccco3)cc2)S(C)(=O)=O)cc1C,18 +3143,Cc1ccc(N2C(=O)C3N=NN(Cc4ccc(Cl)cc4)C3C2=O)cc1C,5 +3144,Cc1ccc(N2C(=O)CC(NC3CCCC(C)C3C)C2=O)cc1,8 +3145,Cc1ccc(N2CC(C(=O)Nc3nccs3)CC2=O)c(C)c1,15 +3146,Cc1ccc(N2CC(N(C)C(=O)c3ccc(C#N)cc3)C2)nn1,8 +3147,Cc1ccc(N2CC(c3nc(-c4cccs4)no3)CC2=O)cc1F,5 +3148,Cc1ccc(N2CC3CN(C(=O)CSC4CCCC4)CC3C2)nn1,8 +3149,Cc1ccc(N2CC3CN(c4nc5ccccc5s4)CC3C2)nn1,6 +3150,Cc1ccc(N2CCN(C(=O)N(C)c3ccccc3)CC2)cc1Cl,8 +3151,Cc1ccc(NC(=O)C(C)n2nc(C(F)(F)F)ccc2=O)nc1,8 +3152,Cc1ccc(NC(=O)CCC(=O)N/N=C/c2cccs2)cc1C,23 +3153,Cc1ccc(NC(=O)CCCOc2ccc(Cl)cc2Cl)nc1,8 +3154,Cc1ccc(NC(=O)CCc2c(C)[nH]c(=O)n(C)c2=O)cc1F,21 +3155,Cc1ccc(NC(=O)COc2ccc(Cl)cc2)cc1N1CCCCC1=O,21 +3156,Cc1ccc(NC(=O)Cn2nc(C(F)(F)F)n(C)c2=O)cc1Cl,18 +3157,Cc1ccc(NC(=O)N(Cc2cccs2)C2CCOCC2)cc1C,8 +3158,Cc1ccc(NC(=O)N2CCN(C(=O)c3c(C(F)(F)F)occ3)CC2)cc1,22 +3159,Cc1ccc(NC(=O)NCCC(CCO)c2cccs2)cc1C,16 +3160,Cc1ccc(NC(=O)NCCCn2ncccc2=O)c(C)c1,13 +3161,Cc1ccc(NC(=O)Nc2cccn3nc(C4CC4)nc23)cc1,11 +3162,Cc1ccc(NC(=O)c2cc(N3CCCC3)ncn2)cc1F,8 +3163,Cc1ccc(NC(=O)c2cc3c(nn2)CCOC3)c(Cl)c1,5 +3164,Cc1ccc(NC(=O)c2ccc(S(=O)(=O)C(C)C)cc2)c(C(=O)c2ccccc2)c1,13 +3165,Cc1ccc(NC(=S)NC(=O)C2CCCCC2)cc1Cl,8 +3166,Cc1ccc(NCCNC(=O)C(C)(C)Oc2ccc(Cl)cc2)nn1,23 +3167,Cc1ccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)O)c2)cc1C,5 +3168,Cc1ccc(OC(=O)CCC(=O)NC(C)c2ccccc2)cc1,8 +3169,Cc1ccc(OC(C)C(=O)Nc2ccc3ccccc3c2)c(C)c1,5 +3170,Cc1ccc(OC2CCCN(S(=O)(=O)c3cccs3)C2)nn1,8 +3171,Cc1ccc(OC2CCN(C(=O)Cc3noc4ccccc34)C2)nn1,5 +3172,Cc1ccc(OCC(=O)NCCNC(=O)c2ccco2)cc1,17 +3173,Cc1ccc(OCC2CCN(S(=O)(=O)Cc3cccc(C(F)(F)F)c3)C2)nn1,8 +3174,Cc1ccc(OCCCSc2nc(=O)c3c([nH]2)CCC3)cc1,10 +3175,Cc1ccc(OCCNC(=O)CCc2ccccc2F)cc1,8 +3176,Cc1ccc(OCCNC(=O)c2cccc3ccccc23)cc1C,8 +3177,Cc1ccc(OCc2ccc(C(=O)Nc3ccc(F)cc3)o2)cc1C,17 +3178,Cc1ccc(OCc2nn3c(-c4ccoc4C)nnc3s2)cc1C,8 +3179,Cc1ccc(S(=O)(=O)CCC(=O)Nc2ccc(Cl)cc2)cc1,23 +3180,Cc1ccc(S(=O)(=O)CCC(=O)Nc2nn(Cc3cc(F)ccc3)cn2)cc1,25 +3181,Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCc3ccco3)cc2)cc1,13 +3182,Cc1ccc(S(=O)(=O)N(CC(O)COc2ccccc2)c2ccc(F)cc2)cc1,8 +3183,Cc1ccc(S(=O)(=O)N/N=C(\c2ccccc2)C2CC2)cc1,13 +3184,Cc1ccc(S(=O)(=O)N2CCCC(Oc3ncccn3)C2)s1,13 +3185,Cc1ccc(S(=O)(=O)N2CCN(c3c4c5c(CCCC5)sc4nc(C)n3)CC2)cc1,6 +3186,Cc1ccc(S(=O)(=O)NCC(c2cccc3ccccc23)N2CCOCC2)cc1C,13 +3187,Cc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1N,6 +3188,Cc1ccc(SCCC(=O)N2CCC(C(N)=O)CC2)cc1,11 +3189,Cc1ccc2c(C(=O)N3CCCCCC3)cc(NC(=O)C3CCC3)cc2n1,17 +3190,Cc1ccc2c(Cl)c(C)c(-n3nc(C)c(C#N)c3N)nc2n1,5 +3191,Cc1ccc2c(NC(=O)Cc3ccc(Cl)cc3)cccc2n1,22 +3192,Cc1ccc2c(Nc3ccc(O)cc3)c(C(=O)OC(C)C)cnc2n1,16 +3193,Cc1ccc2c(c1)-c1cc(C)nn1C(c1c(F)cccc1Cl)N2,8 +3194,Cc1ccc2c(c1)N=C1C(CC(=O)N1Cc1ccccc1)S2,8 +3195,Cc1ccc2c(c1)c(=O)c(C(=O)c1ccccc1)cn2Cc1ccccc1F,8 +3196,Cc1ccc2cc(-c3nc4ccccc4cc3C(=O)O)oc2c1,13 +3197,Cc1ccc2cc(S(=O)(=O)n3ccnc3C(C)C)ccc2c1,4 +3198,Cc1ccc2cccc(NC(=O)COc3ccccc3Cl)c2n1,5 +3199,Cc1ccc2nc(C(=O)N3CCN(c4ccccc4C)CC3)cn2c1,5 +3200,Cc1ccc2nc(C)c(C(=O)N(C)Cc3ccc(F)cc3)n2c1,6 +3201,Cc1ccc2nc(C)c(C(=O)N/N=C/c3cccnc3)cc2c1,13 +3202,Cc1ccc2nc(NC(=O)C3CC3c3ccccc3)sc2c1,13 +3203,Cc1ccc2ncc(C(=O)N3CCc4ccccc4C3)c(=O)n2c1,9 +3204,Cc1ccc2onc(CC(=O)Nc3ccc4ccccc4c3)c2c1,23 +3205,Cc1ccc2sc(-c3ccc(NC(=O)C4CC4)cc3)nc2c1,14 +3206,Cc1cccc(-c2noc(C3CCCN3C(=O)COc3ccc(Cl)cc3C)n2)c1,8 +3207,Cc1cccc(-c2noc(C3CCCN3C(=O)NCC3CCCO3)n2)c1,5 +3208,Cc1cccc(-n2ncc3c(NCc4cccnc4)ncnc32)c1,17 +3209,Cc1cccc(-n2ncc3c2ncn2c(-c4ccco4)nnc32)c1,5 +3210,Cc1cccc(C(=O)Nc2ccc(C(=O)c3ccncc3)cc2)c1,12 +3211,Cc1cccc(C(=O)Nc2ccc(NCc3cccnc3)cc2)c1,13 +3212,Cc1cccc(C)c1-n1nnnc1SCC(=O)N1CCOCC1,5 +3213,Cc1cccc(C)c1NC(=O)CC1CSc2nccc(=O)n21,10 +3214,Cc1cccc(C)c1NC(=O)CSc1ncnc2nc[nH]c12,13 +3215,Cc1cccc(CC(=O)N2CCC(Oc3ncccc3Br)C2)c1,8 +3216,Cc1cccc(CC(=O)N2CCN(CC(O)c3cccs3)CC2)c1,13 +3217,Cc1cccc(CCC(=O)N2CCC(Oc3ncccn3)C2)c1,11 +3218,Cc1cccc(CN2CC(Oc3ccnc(C(F)(F)F)c3)C2)n1,8 +3219,Cc1cccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc(-c4cc(C)[nH]n4)o3)CC2)c1,16 +3220,Cc1cccc(COc2cc(C)cc3oc(=O)c4c(c23)CCC4)c1,5 +3221,Cc1cccc(COc2ccc(CNn3nnnc3N)cc2)c1,9 +3222,Cc1cccc(CSc2nnc3sc4ccccc4n23)c1,5 +3223,Cc1cccc(N2CCN(C(=O)C3CC(=O)N(c4cccc(NC(=O)C(C)C)c4)C3)CC2)c1,23 +3224,Cc1cccc(N2CCN(C(=O)NC3CCCCC3)CC2)c1,5 +3225,Cc1cccc(N2CCN(C(=O)c3cn4c(n3)CCCC4)CC2)c1C,8 +3226,Cc1cccc(N2CCN(CC3CC(=O)N(C)C3)CC2)c1C,7 +3227,Cc1cccc(N2CCN(c3nccn4c(C)nnc34)CC2)c1C,8 +3228,Cc1cccc(N2CCN(c3ncnc4c3CCC4)CC2)c1C,6 +3229,Cc1cccc(N2CN(CCc3ccccc3)CNC2=S)c1C,5 +3230,Cc1cccc(NC(=O)C2CCN(c3ccc(C4CC4)nn3)CC2)c1,18 +3231,Cc1cccc(NC(=O)CN2C(=O)C3C4C=CC(C5CC45)C3C2=O)c1,18 +3232,Cc1cccc(NC(=O)Cn2cnc3c(c2=O)CCCC3)c1C,8 +3233,Cc1cccc(NC(=O)N(C2=NCCC2)c2cccc(F)c2)c1,8 +3234,Cc1cccc(NC(=O)NCCn2nc(-c3ccco3)ccc2=O)c1,21 +3235,Cc1cccc(NC(=O)c2[nH]c(C)c(S(=O)(=O)N3CCCC3)c2C)c1C,18 +3236,Cc1cccc(NC(=O)c2ccc(C(=O)c3ccccc3)o2)c1,13 +3237,Cc1cccc(NC(=S)NNC(=O)c2ccc3c(c2)OCO3)c1,13 +3238,Cc1cccc(NC2=NC(=S)N(CC#N)C23CCCCC3)c1,16 +3239,Cc1cccc(NS(=O)(=O)c2cccs2)c1NS(=O)(=O)c1cccs1,13 +3240,Cc1cccc(OC2CCN(C(=O)Cc3cccs3)CC2)n1,8 +3241,Cc1cccc(OCC(=O)N2CCCC(OCc3nc(C)no3)C2)c1,8 +3242,Cc1cccc(OCC(=O)NNC(=S)NCc2ccccc2)c1,18 +3243,Cc1cccc(OCC(=O)Nc2nc3c(s2)CCC(C)C3)c1,5 +3244,Cc1cccc(S(=O)(=O)NCCCc2cnc3cc(C)nn3c2)c1,13 +3245,Cc1cccc2nnc(N3CCN(C(=O)c4ccc(C(F)(F)F)s4)CC3)n12,5 +3246,Cc1cccc2sc(N3CCCCC3c3cnn(C)c3)nc12,8 +3247,Cc1cccc2sc(N3CCN(c4ncc(Cl)cn4)CC3)nc12,5 +3248,Cc1ccccc1-c1ccc(N2CCC(C(=O)NC3CC3)CC2)nn1,12 +3249,Cc1ccccc1-c1cccc(COc2cc(F)c(OCC(=O)O)cc2)c1,5 +3250,Cc1ccccc1-c1n[nH]c(C(=O)O)c1,19 +3251,Cc1ccccc1-c1nc(C(=O)N2CCOCC(C)C2)cs1,8 +3252,Cc1ccccc1-c1nnc(NC(=O)Cc2ccc(F)cc2)s1,13 +3253,Cc1ccccc1-n1c(SCC(=O)Nc2ccccc2)nc2c(cc3CCCCc3n2)c1=O,8 +3254,Cc1ccccc1-n1cc(C(=O)O)cn1,8 +3255,Cc1ccccc1C(=O)NC(C)C(c1cccs1)N1CCOCC1,8 +3256,Cc1ccccc1C(=O)NC1CCN(c2nc(C(C)C)ncc2)CC1,8 +3257,Cc1ccccc1C(=O)NCCc1cnc(-c2ccccc2)nc1,8 +3258,Cc1ccccc1C(=O)NNC(=O)Nc1ccc(Cl)cc1,18 +3259,Cc1ccccc1C(=O)Nc1ccc(C(=O)NNC(=O)C2CC2)cc1,13 +3260,Cc1ccccc1C1(C(=O)O)CC1,5 +3261,Cc1ccccc1CC(=O)N1CC(n2nc(-c3ccccc3)ccc2=O)C1,8 +3262,Cc1ccccc1CC(=O)N1CCC(c2noc(-c3ccco3)n2)C1,8 +3263,Cc1ccccc1CC(=O)Nc1sc2c(c1C(N)=O)CCC2,2 +3264,Cc1ccccc1CCC(=O)NCc1ccc(-c2cnn(C)c2)nc1,7 +3265,Cc1ccccc1CCC(=O)NCc1cncc(-c2ccnn2C)c1,10 +3266,Cc1ccccc1CNC(=O)C1(C)CCCN(C(=O)c2ccccc2Br)C1,13 +3267,Cc1ccccc1CSc1nnc(Cc2ccc(Cl)cc2)n1N,8 +3268,Cc1ccccc1N1CCN(C(=O)Nc2ccc(F)c(Cl)c2)CC1,10 +3269,Cc1ccccc1N1CCN(S(=O)(=O)c2cc3n(c2)CCCN(C)C3=O)CC1,10 +3270,Cc1ccccc1N1CCn2c1nc1c2c(=O)n(CC(=O)O)c(=O)n1C,8 +3271,Cc1ccccc1NC(=O)CCC(=O)c1ccc(C(C)(C)C)cc1,8 +3272,Cc1ccccc1NC(=O)CN1CCCC1CC(C)O,8 +3273,Cc1ccccc1NC(=O)CSc1n[nH]c(-c2ccc(Cl)cc2)n1,13 +3274,Cc1ccccc1NC(=O)CSc1nnc(-c2ccco2)o1,5 +3275,Cc1ccccc1NC(=O)N(CCc1cccs1)Cc1ccco1,8 +3276,Cc1ccccc1NC(=O)Nc1cnc(N(C)C)nc1N(C)C,31 +3277,Cc1ccccc1NC(=O)c1nnn2c1c(=O)[nH]c1cc(F)ccc12,13 +3278,Cc1ccccc1Nc1nccc(C2CCCN(C(=O)C3CCC3)C2)n1,8 +3279,Cc1ccccc1OCC(=O)N1CCCC(COCc2ccccc2)C1,5 +3280,Cc1ccccc1OCC(=O)NCC1(c2ccsc2)CCOCC1,5 +3281,Cc1ccccc1OCC(=O)NCCCNC(=O)c1ccco1,23 +3282,Cc1cccn2c(=O)nc(SCC(=O)N(C)c3ccccc3)nc12,5 +3283,Cc1cccnc1NC(=O)CC1CSc2nc(C(C)C)cc(=O)n21,8 +3284,Cc1cccnc1OCC1CCN(C(=O)CN2C(=O)CCC2=O)CC1,5 +3285,Cc1cccnc1OCC1CCN(C(=O)c2ccccc2Cl)CC1,8 +3286,Cc1cccnc1OCC1CCN(c2ncnc3ccccc23)CC1,8 +3287,Cc1ccn(C(=O)c2ccc(NC(=O)C3CCCCC3)cc2)n1,10 +3288,Cc1ccn2cc(C(=O)NCCN(C)C3CCCCC3)nc2c1,8 +3289,Cc1ccn2cc(C(=O)NCCN3CCc4ccccc4C3)nc2c1,8 +3290,Cc1ccnc(N2CCN(c3nnc(C4CC4)s3)CC2)n1,8 +3291,Cc1ccnc(NC(=O)c2sc3nc(-c4ccccc4)cn3c2C)c1,8 +3292,Cc1ccnc(NC(=S)NC(=O)c2cc(I)ccc2Cl)c1,13 +3293,Cc1ccnn1-c1ccc(C(=O)O)cc1,8 +3294,Cc1ccnn1C(C)C(=O)O,8 +3295,Cc1ccsc1/C=N/NC(=O)c1cc(C(C)C)cc(C(C)C)c1O,9 +3296,Cc1cn(-c2ccc(C(=O)O)cc2)nc1,13 +3297,Cc1cn(-c2ccc(F)cc2)nc1C(=O)O,13 +3298,Cc1cn(-c2ccc(NC(=O)Nc3ccccc3C)cc2)nn1,20 +3299,Cc1cn(-c2ccccc2)nc1C(=O)O,17 +3300,Cc1cn(C(C)C(=O)O)nc1,11 +3301,Cc1cn(C2CC3CCC(C2)N3CC2CCS(=O)(=O)CC2)nc1,8 +3302,Cc1cn(C2CCN(C(=O)NCC3(c4cc(Br)ccc4)CC3)C2)nc1,8 +3303,Cc1cn([C@@H]2O[C@H](CO)[C@@H](N=[N+]=[N-])[C@H]2O)c(=O)nc1N,5 +3304,Cc1cn([C@H]2O[C@@H](CO)[C@H](O)[C@H]2F)c(=O)[nH]c1=O,10 +3305,Cc1cn2CC(C(=O)O)CC(C)c2n1,16 +3306,Cc1cn2c(=O)cc(CNC(CO)c3ccccc3C)nc2s1,8 +3307,Cc1cn2c(S(=O)(=O)N3CCCCC3)c(C(C)C)nc2s1,6 +3308,Cc1cn2c(S(=O)(=O)NC3CCCCC3)c(C(C)C)nc2s1,13 +3309,Cc1cn2c3c(=O)[nH]c(=O)n(C)c3nc2n1CC1CCCO1,13 +3310,Cc1cn2c3c(=O)[nH]c(=O)n(C)c3nc2n1CCN1CCC(Cc2ccccc2)CC1,5 +3311,Cc1cn2nc(C(=O)NCc3ccccc3Cl)ccc2n1,8 +3312,Cc1cn2nc(OCC3CCN(C(=O)NCC4CCCO4)CC3)ccc2n1,5 +3313,Cc1cn2nc(OCC3CCN(c4nccc(C#N)n4)CC3)ccc2n1,8 +3314,Cc1cn2nc([C@@H]3CCCCN3C(=O)c3c(NS(C)(=O)=O)ccc(Cl)c3)cc2nc1N1CC[C@H](N)C1,8 +3315,Cc1cnc(-c2ccc(OC(F)(F)F)cc2)n1Cc1ccccc1OCCC[C@@H](C)CC(=O)O,21 +3316,Cc1cnc(C(=O)N2CCN(C(=O)C3CCCO3)CC2)c(F)c1,8 +3317,Cc1cnc(C(=O)Nc2cccc(-c3nc(C)c(C)[nH]3)c2)cn1,18 +3318,Cc1cnc(C(C)NC(=O)[C@H]2CCCC(=O)N2)s1,10 +3319,Cc1cnc(C)c(N2CC(c3nc(-c4ccccc4)no3)C2)n1,13 +3320,Cc1cnc(C2CCN(C(=O)c3cn(CC(F)(F)F)nc3C)CC2)s1,8 +3321,Cc1cnc(N(C)C2CCCN(C(=O)CCc3ccccc3Br)C2)nc1,5 +3322,Cc1cnc(N(C)C2CCCN(c3cc(C4CCC4)ncn3)C2)nc1,8 +3323,Cc1cnc(N(C)C2CCCN(c3ncnc4c3ccn4C)C2)nc1,8 +3324,Cc1cnc(N2CCC(COc3ccc4nccn4n3)CC2)nc1,5 +3325,Cc1cnc(N2CCN(c3nc(C(C)C)nc(C)c3)CC2)nc1,8 +3326,Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1,29 +3327,Cc1cnc(NC(=O)Nc2c(OC[C@@H]3CNCCO3)cc(C)c(Br)c2)cn1,11 +3328,Cc1cnc(NC[C@H]2CC(=O)N(C(C)(C)C)[C@@H]2c2cn(C)nc2)nc1,8 +3329,Cc1cnc(OC2CCN(S(=O)(=O)c3c(C)cc(C)cc3C)CC2)nc1,5 +3330,Cc1cnc(OCC23CCCC2CN(C(=O)C2CCCCO2)C3)nc1,10 +3331,Cc1cnc(OCC23CCCC2CN(C(=O)c2ccc(-n4nc(C)cc4C)nn2)C3)nc1,5 +3332,Cc1cnc(OCC23CCCC2CN(C(=O)c2ccc(=O)n(C(C)C)n2)C3)nc1,8 +3333,Cc1cnc(OCC23CCCC2CN(C(=O)c2ccncc2F)C3)nc1,8 +3334,Cc1cnc(OCC2CCCN(c3ccnc4ccccc34)C2)nc1,8 +3335,Cc1cnc2c(c1SCc1ccccc1F)c(=O)n(C)c(=O)n2C,8 +3336,Cc1cncc(C(=O)Nc2nc(-c3ccc(F)cc3F)cs2)n1,10 +3337,Cc1cncc2cccc(S(=O)(=O)N3CCCNC[C@@H]3C)c12,5 +3338,Cc1cnccc1OCC1CCN(C(=O)OC(C)(C)C)CC1,8 +3339,Cc1cncnc1N1CCN(c2c3[nH]c(=O)[nH]c3ccc2)CC1,8 +3340,Cc1cnn(-c2cc(NCc3ccc(Br)cc3)ncn2)c1,8 +3341,Cc1cnn(C2CC3CCC(C2)N3CC2CCS(=O)(=O)CC2)c1,8 +3342,Cc1cnn(C2CC3CCC(C2)N3Cc2csc(C)n2)c1,8 +3343,Cc1cnn(CC2CN(C(=O)c3ccccc3C(F)(F)F)C2)c1,8 +3344,Cc1cnn(CC2CN(S(=O)(=O)CCc3ccccc3)C2)c1,8 +3345,Cc1csc(-c2cc(C(=O)NC3CCC(=O)NC3=O)ccc2)n1,10 +3346,Cc1csc(C(=O)N2CCC(Nc3cc(C)ncn3)CC2)c1,21 +3347,Cc1csc(C(=O)N2CCN(c3ncc(F)cn3)C(=O)C2)c1,8 +3348,Cc1csc(C(=O)NCC(O)c2cn(C)c3ccccc23)c1,21 +3349,Cc1csc(C(=O)NCC(c2ccco2)n2nc(C)cc2C)c1,8 +3350,Cc1csc(C(=O)NCC2(O)CCC(F)(F)CC2)c1,28 +3351,Cc1csc(C(=O)NCC2CCN(C(=O)N(C)C)CC2)c1,15 +3352,Cc1csc(C(=O)NCCn2ccn3nc(-c4ccco4)cc23)c1,15 +3353,Cc1csc(C(=O)NCCn2nc(C)c(-c3ccco3)c2C)c1,8 +3354,Cc1csc(C(C)NC(=O)N2CCN(c3ncc(C#N)cc3)CC2)n1,18 +3355,Cc1csc(C(C)NC(=O)c2c(C(C)C)cco2)n1,8 +3356,Cc1csc(CCNC(=O)c2c(-c3ccccc3)nc(Cl)s2)n1,5 +3357,Cc1csc(NC(=O)CSc2nnc(-c3ccco3)o2)n1,16 +3358,Cc1csc(NC(=O)c2cn(Cc3cc(F)ccc3)nc2OCc2cc(F)ccc2)n1,8 +3359,Cc1csc(NC(=O)c2cn(Cc3cccc(F)c3)nc2OCc2cccc(F)c2)n1,13 +3360,Cc1csc(Nc2ccc(NC(=O)c3nn(C)cc3)cc2)n1,8 +3361,Cc1csc2c1ncnc2C(=O)O,13 +3362,Cc1n[nH]c(C)c1C(C)C(=O)O,8 +3363,Cc1n[nH]c(C)c1C1CCCN1c1c2ncn(C(CO)CO)c2ncn1,19 +3364,Cc1n[nH]c(C)c1CC(=O)O,8 +3365,Cc1n[nH]c(C)c1CCC(=O)O,8 +3366,Cc1n[nH]c(C)c1NC(=O)CC(c1ccsc1)n1cccc1,21 +3367,Cc1n[nH]c(C)c1NC(=O)CN1CCCC1c1cc(Br)ccc1,5 +3368,Cc1n[nH]c(C)c1S(=O)(=O)N1CCOc2c1cc(Cl)cc2,13 +3369,Cc1n[nH]c(SCC(=O)Nc2cc3ccccc3cc2)nc1=O,13 +3370,Cc1n[nH]c(SCC(=O)Nc2ccc(Cl)cn2)nc1=O,16 +3371,Cc1n[nH]c(SCC(=O)Nc2ccc3ccccc3c2)nc1=O,13 +3372,Cc1nc(-c2cc(NC(=O)c3c(C)nc(C)s3)ccc2)n[nH]1,26 +3373,Cc1nc(-c2cc(S(=O)(=O)NCC(=O)NCc3ccccc3Cl)c(C)s2)no1,21 +3374,Cc1nc(-c2ccc(-c3noc(C(C)NC(=O)c4ccco4)n3)cc2)cs1,5 +3375,Cc1nc(-c2ccc(C(=O)Nc3ccccc3F)cc2)cs1,8 +3376,Cc1nc(-c2ccc(S(=O)(=O)N3CCC(COc4ccc(F)cn4)C3)cc2)co1,8 +3377,Cc1nc(-c2ccc3c(c2)CCN3C(=O)c2ccc(F)cc2)cs1,8 +3378,Cc1nc(-c2cccc(NC(=O)c3cc(C)c(F)cn3)c2)cs1,5 +3379,Cc1nc(-c2ccccc2)sc1CNC(=O)c1cccc(Br)c1,20 +3380,Cc1nc(-c2ccccc2NC(=O)N2CCCCCC2)no1,8 +3381,Cc1nc(-c2ccco2)sc1CNC(=O)NCc1ccc(F)cc1,15 +3382,Cc1nc(-c2cnc(-c3ccc(Br)cc3F)[nH]2)n(C(C)C)n1,16 +3383,Cc1nc(-c2cnccn2)nc2c1CCC(=O)N2Cc1ccccc1F,8 +3384,Cc1nc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1cc(N2CCC(S(C)(=O)=O)CC2)ccc1,11 +3385,Cc1nc(-c2noc(CC3CCN(C(=O)OCCF)CC3)n2)ccc1,8 +3386,Cc1nc(-n2cccc2)sc1C(=O)N1CC(Nc2ncccn2)C1,8 +3387,Cc1nc(C#Cc2ccccc2)ccc1,6 +3388,Cc1nc(C(=O)N2CCC3CN(c4ccccn4)CC32)cs1,8 +3389,Cc1nc(C(=O)N2CCN(c3ccccn3)CC2)ccc1F,8 +3390,Cc1nc(C(=O)NC2CCS(=O)(=O)C2)cc(C(F)(F)F)n1,13 +3391,Cc1nc(C(=O)N[C@@H]2Cc3ccccc3[C@H]2N)ccc1,5 +3392,Cc1nc(C(=O)Nc2cc3c(cc2)ncn(C2CC2)c3=O)c(C)s1,8 +3393,Cc1nc(C(=O)Nc2ccc3ncn(C4CC4)c(=O)c3c2)c(C)s1,13 +3394,Cc1nc(C(F)(F)F)cc(N2CCC[C@@H](C(=O)O)C2)n1,11 +3395,Cc1nc(C)c(-c2ccc(C3CCC(CC(=O)O)CC3)cc2)nc1C(N)=O,10 +3396,Cc1nc(C)c(Br)c(NCCc2ccn[nH]2)n1,8 +3397,Cc1nc(C)c(C(=O)N2CCCC(COc3ncc(Br)cn3)C2)s1,8 +3398,Cc1nc(C)c(C(=O)N2CCc3nc4ccccn4c(=O)c3C2)s1,8 +3399,Cc1nc(C)c(C(=O)NC2CCC(Oc3ccccn3)CC2)s1,8 +3400,Cc1nc(C)c(C(=O)NCCNc2cc(-n3cccc3)ncn2)s1,29 +3401,Cc1nc(C)c(C(C)N(C)S(=O)(=O)N2CCCCC2)s1,8 +3402,Cc1nc(C)c(C)c(OCC2CCN(Cc3csc(C)n3)CC2)n1,8 +3403,Cc1nc(C)c(CCNCc2cn3ccc(Br)cc3n2)s1,8 +3404,Cc1nc(C)c(CCNS(=O)(=O)c2cc(C)c(C)cc2C)s1,8 +3405,Cc1nc(C)c(CN2C3CCC2CC(n2cc(Cl)cn2)C3)s1,8 +3406,Cc1nc(C)c(CN2CCCC(NS(=O)(=O)C3CC3)C2)s1,5 +3407,Cc1nc(C)c(F)c(OCC2CCN(c3cc(C#N)ccn3)CC2)n1,5 +3408,Cc1nc(C)c(NC(=O)NCC2CCCN2C2CCCCC2)cc1,18 +3409,Cc1nc(C2CCCN2CC(=O)NC2C3CC4CC(C3)CC2C4)no1,8 +3410,Cc1nc(C2CCN(C(=O)Nc3ccc(C(=O)N(C)C)cc3)C2)no1,8 +3411,Cc1nc(C2CCN(C(=O)Nc3cn(CCN(C)C)nc3)C2)no1,8 +3412,Cc1nc(C2CCN(C(=O)c3c4ncccc4cc(F)c3)CC2)c2CNCCn12,8 +3413,Cc1nc(C2CN(C(=O)Cc3c[nH]c4c3cc(Cl)cc4)CCO2)no1,10 +3414,Cc1nc(CCN2CCN(C(=O)CN3CCOCC3)CC2)ccc1,8 +3415,Cc1nc(CN2CC(Cn3cc(Br)cn3)C2)cs1,5 +3416,Cc1nc(CN2CC(Cn3cc(Br)cn3)C2)no1,8 +3417,Cc1nc(CN2CCC(c3nc(-c4ccccc4)n[nH]3)CC2)ncc1,8 +3418,Cc1nc(CN2CCN(c3ccc(-c4cccs4)nn3)CC2)no1,8 +3419,Cc1nc(COc2ccccc2)sc1C(=O)NC1CCCC1,8 +3420,Cc1nc(COc2ccccc2C(=O)NCC2CN(C)CCO2)no1,8 +3421,Cc1nc(Cn2nc(C)c(C3COCCN3C)c2C)cs1,8 +3422,Cc1nc(N(C)C)c(NC(=O)NCc2nc3c(COCC3)s2)cc1,18 +3423,Cc1nc(N2CCC(N3CC(=O)N(C4CC4)C3=O)CC2)c2ccncc2n1,6 +3424,Cc1nc(N2CCCC2)cc(N2CCN(c3nccs3)CC2)n1,8 +3425,Cc1nc(N2CCCC2)nc(C)c1NC(=O)CCCc1ccccc1,17 +3426,Cc1nc(N2CCN(CC3CC3)CC2)ccc1Br,8 +3427,Cc1nc(NC(=O)C(C)(C)C#N)nn1-c1ccccc1,8 +3428,Cc1nc(NC(=O)C2CCCN(Cc3cscn3)C2)ccc1,8 +3429,Cc1nc(NC(=O)c2ccccc2)nc2cc3c(cc12)OCO3,8 +3430,Cc1nc(Nc2nc(-c3c[nH]nc3)c(C)s2)ncc1,5 +3431,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1,57 +3432,Cc1nc(S(=O)(=O)N2CCCN(S(C)(=O)=O)CC2)cn1C,8 +3433,Cc1nc(SCC(=O)Nc2ccc(Cl)cc2Cl)oc1C,8 +3434,Cc1nc([C@@H]2CN(S(=O)(=O)N3CCCCC3)C[C@H]2C2CC2)n[nH]1,26 +3435,Cc1nc2c(C(=O)NCC(C(=O)O)c3ccccc3)cnn2c(C)c1,13 +3436,Cc1nc2c(CN(c3c4c(C)c(C)sc4ncn3)C2)c(=O)[nH]1,13 +3437,Cc1nc2c(NC(=O)c3cccc(C(F)(F)F)c3)cccn2n1,13 +3438,Cc1nc2c(NS(=O)(=O)c3ccc(F)c(C)c3)cccn2n1,15 +3439,Cc1nc2c(c(N3CCN(Cc4nc(C(C)C)no4)CC3)n1)CCC2,8 +3440,Cc1nc2c(cc(NCc3cc(C(F)(F)F)ccc3)cc2)n(CCNC(=O)CO)c1=O,21 +3441,Cc1nc2c(cc1)c(Cl)c(C)c(-n1nc(C)c(C#N)c1N)n2,5 +3442,Cc1nc2c(o1)c1c3c(ccc1c1occ(C)c21)C(C)(C)CCC3,5 +3443,Cc1nc2cc(C)nn2c(NCc2cn(-c3cccs3)nn2)c1,6 +3444,Cc1nc2cc(F)cc(C(=O)O)c2nc1C,9 +3445,Cc1nc2ccccc2c(C(=O)N2CCC(O)(c3ccc(F)cc3)C2)c1,8 +3446,Cc1nc2ccccc2n1C1CN(Cc2ccc3c(c2)CCO3)C1,8 +3447,Cc1nc2ccccc2n1C1CN(c2ncnc3ncccc23)C1,13 +3448,Cc1nc2ccccc2n1CC(=O)N1CC(=O)NCC1(C)C,8 +3449,Cc1nc2ccccc2n1Cc1nc2ccccc2n1CC(N)=O,18 +3450,Cc1nc2ccccn2c1C(=O)NCc1cncc(-c2cccs2)c1,6 +3451,Cc1nc2n(c(=O)c1C)C(CC(=O)N1CCC(COc3ccncc3Cl)CC1)CS2,5 +3452,Cc1nc2nc(-c3ccccc3)nn2c(Sc2ccccc2N)c1C,5 +3453,Cc1nc2nc(SCc3ccc(Cl)cc3)nn2c(Sc2nnnn2CCN(C)C)c1,5 +3454,Cc1nc2ncnn2c(N2CCC(N3CCC(O)C3)CC2)c1C,8 +3455,Cc1nc2scc(C)n2c(=O)c1NC(=O)COc1ccccc1,5 +3456,Cc1ncc(-c2nn(-c3ccc(Nc4nccc(-c5cc(N6CCOCC6)ccc5)n4)cc3)cn2)cc1,5 +3457,Cc1ncc(C(=O)N[C@H]2c3ccccc3C[C@H]2O)cc1,13 +3458,Cc1ncc(C(=O)O)[nH]1,5 +3459,Cc1ncc(CO)c(CN)c1O,10 +3460,Cc1ncc(CO)c2c1Oc1c(C2)c(SC(C)C)nc(-c2ccc(F)cc2)n1,5 +3461,Cc1ncc(COP(=O)(O)O)c(CN(CCN(CC(=O)O)Cc2c(O)c(C)ncc2COP(=O)(O)O)CC(=O)O)c1O,18 +3462,Cc1ncc(CSSCc2cnc(C)c(O)c2CO)c(CO)c1O,36 +3463,Cc1ncc(OC[C@@]2(c3cc(F)ccc3)C[C@H]2C(=O)Nc2ncc(F)cc2)c(C)n1,36 +3464,Cc1nccc(N2CCC(Oc3ncc(C(F)(F)F)cc3)C2)c1,8 +3465,Cc1nccc(N2CCN(Cc3c(C)n(C)nc3C)CC2)n1,8 +3466,Cc1nccc(OC2CCN(C(=O)c3nc4ccccc4s3)C2)n1,8 +3467,Cc1nccn1CCC(C(N)=O)(c1ccccc1)c1ccccc1,16 +3468,Cc1ncn(CC(=O)N2CCCC(Oc3ncccn3)C2)c(=O)c1C,8 +3469,Cc1ncn(CC(=O)NCCn2nc(C3CC3)ccc2=O)c(=O)c1C,13 +3470,Cc1ncn(CC(=O)NCc2cncc(-c3ccco3)c2)c(=O)c1C,10 +3471,Cc1ncnc(N2CCN(C(=O)NC3CCCCC3)CC2)c1F,8 +3472,Cc1ncnc(N2CCN(C(=O)c3ccc(=O)n(C)n3)CC2)c1F,5 +3473,Cc1ncsc1C(=O)N1CCCC(Oc2nccnc2N(C)C)C1,5 +3474,Cc1ncsc1C(=O)N1CCN(c2ncnc(C)c2F)CC1,8 +3475,Cc1nn(-c2cc(Cl)ccc2)c(C(F)F)c1C(=O)O,16 +3476,Cc1nn(-c2cc(F)ccc2)cc1C(=O)O,16 +3477,Cc1nn(-c2cc(N3CCN(c4nc5ccccc5c(C#N)c4)CC3)nc(C)n2)c(C)c1,5 +3478,Cc1nn(-c2ccc(C(=O)O)cc2)cc1,5 +3479,Cc1nn(-c2ccc(F)cc2)c(NC(=O)CNC2CCCC23CCOCC3)c1,14 +3480,Cc1nn(-c2ccc(F)cc2)cc1C(=O)O,8 +3481,Cc1nn(-c2ccc(NS(C)(=O)=O)cc2)c(=O)c2ccccc12,13 +3482,Cc1nn(-c2ccc(Nc3ccc(NC(=O)c4c(F)cccc4F)cc3)nn2)c(C)c1C,16 +3483,Cc1nn(-c2cccc(C(=O)O)c2)cc1,13 +3484,Cc1nn(-c2ccccc2)c(C)c1/C=N/NC(=O)c1ccccn1,8 +3485,Cc1nn(-c2ccccc2)c2c1cc(NC(=O)C1(O)CCOC1)cn2,18 +3486,Cc1nn(-c2ccccc2)cc1C(=O)O,8 +3487,Cc1nn(-c2ccccc2C(=O)O)cc1,22 +3488,Cc1nn(-c2ccccc2Cl)c(C(F)F)c1C(=O)O,16 +3489,Cc1nn(-c2ncc(NC(=O)c3c(C(F)(F)F)n(C(C)(C)C)nc3)cc2)c(C)c1,21 +3490,Cc1nn(-c2nnc(NC3CCN(C4CC4)CC3)cc2)c(C)c1,8 +3491,Cc1nn(-c2nnc(Nc3ccc(NC(=O)c4c(F)cccc4F)cc3)cc2)c(C)c1C,17 +3492,Cc1nn(C(C(=O)O)C(C)C)c(C)c1,8 +3493,Cc1nn(C(C)(C)C(=O)O)cc1,8 +3494,Cc1nn(C(C)(C)C)c(C)c1C(=O)O,8 +3495,Cc1nn(C(C)C(C)C(=O)O)c(C)c1,16 +3496,Cc1nn(C(C)C)c(C)c1CC(=O)O,8 +3497,Cc1nn(C(C)C)cc1C(=O)O,8 +3498,Cc1nn(C(C)CC(=O)O)c(C)c1C,13 +3499,Cc1nn(C(C)CC(=O)O)cc1,14 +3500,Cc1nn(C(C)c2nc(-c3cc(C)c(F)cc3)no2)c(C)c1,8 +3501,Cc1nn(C)c(-n2cccn2)c1C(=O)N[C@@H]1CCC[C@H]1N(C)C,8 +3502,Cc1nn(C)c(=O)c(C(=O)N2CC(C)SC(C)C2)c1C,8 +3503,Cc1nn(C)c(C(=O)N2CCC(c3nc(C)no3)CC2)c1,8 +3504,Cc1nn(C)c(C(=O)NCCc2nnc(-c3ccccc3)n2C)c1,13 +3505,Cc1nn(C)c(C(=O)NCc2cn(C)nc2)c1Br,5 +3506,Cc1nn(C)c(C(=O)NNC(=S)NC2CCCCC2)c1Cl,13 +3507,Cc1nn(C)c(C)c1C(=O)O,5 +3508,Cc1nn(C)c(C)c1C(C)C(=O)NCc1cnccc1,8 +3509,Cc1nn(C)c(C)c1CC(=O)O,9 +3510,Cc1nn(C)c(C)c1CN(C(=O)c1ccc(OCC(C)C)cc1)c1ccccc1,8 +3511,Cc1nn(C)c(C)c1CN(C)S(=O)(=O)c1cccc2cccnc12,5 +3512,Cc1nn(C)c(C)c1S(=O)(=O)N1CCC2(CC1)OC(=O)c1ccccc12,5 +3513,Cc1nn(C)c(CC(=O)O)c1,8 +3514,Cc1nn(C)c(NC(=O)NCc2cc(F)c(F)c(F)c2)c1-c1ccccc1,29 +3515,Cc1nn(C)c2c1c(C)c(CCC(=O)NCC(=O)N1CCCCC1)c(=O)[nH]2,16 +3516,Cc1nn(C)c2c1c(Cl)cc(N1CCC(O)CC1)n2,6 +3517,Cc1nn(C)cc1C(C)NS(=O)(=O)N1CCOCC1,8 +3518,Cc1nn(C)cc1CC(=O)O,9 +3519,Cc1nn(C)cc1CCC(=O)O,8 +3520,Cc1nn(C)cc1CNC(=O)COc1ccc(I)cc1,8 +3521,Cc1nn(CC(=O)NC2CC2)c(=O)c2c1sc(-c1ccccc1)n2,5 +3522,Cc1nn(CC(=O)NC2CC2)c(=O)c2nc(-c3ccccc3)sc12,5 +3523,Cc1nn(CC(=O)NCCc2c[nH]c3c2cc(Cl)cc3)c(=O)c2noc(C)c12,13 +3524,Cc1nn(CC(=O)O)c(C)c1,8 +3525,Cc1nn(CC(=O)O)c(C)c1C,8 +3526,Cc1nn(CC(=O)O)c2c1ccc(C(F)F)n2,13 +3527,Cc1nn(CC(C)C(=O)O)cc1,13 +3528,Cc1nn(CC(F)(F)F)cc1C(=O)Nc1cc2c(cc1)CCNC2=O,18 +3529,Cc1nn(CCC(=O)O)c(C)c1,13 +3530,Cc1nn(CCNC(=O)C2CCOC2)c(C)c1-c1cccs1,16 +3531,Cc1nn(CCNC(=O)c2c(F)cccc2F)c(C)c1-c1ccco1,8 +3532,Cc1nn(CCNC(=O)c2ccco2)c(C)c1-c1cccs1,8 +3533,Cc1nn(CCNC(=O)c2cn(C)nn2)c(C)c1-c1ccco1,8 +3534,Cc1nn(CCNS(=O)(=O)Cc2ccc(C(F)(F)F)cc2)c(C)c1-c1ccco1,21 +3535,Cc1nn(CCO)cc1C(=O)O,8 +3536,Cc1nn2c(CNC3CCOC4(CCOCC4)C3)c(C)nc2s1,5 +3537,Cc1nn2c(c1-c1ccc(Cl)c(S(=O)(=O)NCCC(C)C)c1)NC(=O)CCC2=O,14 +3538,Cc1nn2c3ccccc3n(C)c2c1C(=O)OCCN(C)C,8 +3539,Cc1nn2cc(NC(=O)N3C[C@@H](O)C[C@H]3CO)ccc2n1,13 +3540,Cc1nn2cccc(NS(=O)(=O)c3cc(C)c(F)cc3)c2n1,13 +3541,Cc1nnc(-c2c(C)[nH]c(C)c2S(=O)(=O)N2CCC(N3CCCCC3)CC2)o1,16 +3542,Cc1nnc(-c2cc3c(cc2)ccn3CC(=O)Nc2cccc(CN3CCCC3)c2)o1,17 +3543,Cc1nnc(-c2ccc(C(=O)O)cc2)cc1,7 +3544,Cc1nnc(-c2ccc(NC(=O)N3CCCC3)cc2)o1,5 +3545,Cc1nnc(C(=O)NC(C)C2CN(C(=O)c3ccc(C)s3)C2)cc1,5 +3546,Cc1nnc(CN2CC3CN(c4ccc(C#N)cn4)CC3C2)o1,8 +3547,Cc1nnc(N2CC(N3CC4CCCC4C3)C2)c2ccccc12,8 +3548,Cc1nnc(N2CC(NC(=O)c3cc(F)cc(Cl)c3)C2)s1,19 +3549,Cc1nnc(N2CC(NC(=O)c3cccc(-n4cccn4)c3)C2)s1,25 +3550,Cc1nnc(N2CC(Nc3ncc(C(F)(F)F)cc3Cl)C2)s1,8 +3551,Cc1nnc(N2CCN(c3ccc(-c4cccs4)nn3)CC2)s1,5 +3552,Cc1nnc(N2CCN(c3ncnc(C(C)(C)C)c3F)CC2)s1,16 +3553,Cc1nnc(NC(=O)N(C)Cc2cn(C)nc2)s1,10 +3554,Cc1nnc(OC(C)C)c2nn(-c3ccccc3F)c(C)c12,13 +3555,Cc1nnc(SCC#CCSc2nnc(C)s2)s1,5 +3556,Cc1nnc2CCC(NC(=O)Nc3cccc(CN4CCCCC4=O)c3)Cn12,25 +3557,Cc1nnc2CN(C(=O)C3Cc4ccccc4CN3C(=O)CC(C)C)CCn12,11 +3558,Cc1nnc2CN(C(=O)Cc3cc(O)ccc3)C(C(=O)N(C)C)Cn12,15 +3559,Cc1nnc2c(N3CC(Cn4cc(Cl)cn4)C3)nccn12,5 +3560,Cc1nnc2c(N3CCCC(COc4ncccn4)C3)nccn12,8 +3561,Cc1nnc2ccc(C(=O)O)cc2c1C,15 +3562,Cc1nnc2ccc(N3CCN(C(=O)c4cc5c(cc4)OCO5)CC3)nn12,8 +3563,Cc1nnc2n1CCN(C(=O)c1ccc(OC(F)(F)F)cc1)C2,11 +3564,Cc1nnc2sc(-c3cccc(NC(=O)c4cccnc4)c3)nn12,9 +3565,Cc1nnc2sc(COc3ccccc3Cl)nn2c1=O,10 +3566,Cc1nnsc1C(=O)N1CCN(CC(C)O)CC1,5 +3567,Cc1nnsc1C(=O)NCc1cccc(Oc2ccccn2)c1,20 +3568,Cc1nnsc1C(=O)Nc1ccc(C(=O)c2ccc(F)cc2)cc1,13 +3569,Cc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1,45 +3570,Cc1noc(C(=O)Nc2cc3c(cc2)oc(C(=O)O)c3)c1,8 +3571,Cc1noc(C(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)c1,29 +3572,Cc1noc(C(=O)O)c1C,4 +3573,Cc1noc(C(C)NC(=O)c2c3CCCCc3nn2C)n1,8 +3574,Cc1noc(C(C)Nc2cc3c(cc2)CCNC3=O)n1,5 +3575,Cc1noc(C(F)(F)F)c1C(=O)NCC(C)(C)N1CCOCC1,18 +3576,Cc1noc(C)c1CC(=O)NC1CCC(Oc2ncc(F)cn2)CC1,12 +3577,Cc1noc(C)c1CC(=O)NCCn1ccc2c(Cl)cccc21,25 +3578,Cc1noc(C)c1CC(=O)NCCn1ccc2c1cccc2Cl,23 +3579,Cc1noc(C)c1CC(=O)NCc1cccnc1Oc1ccccc1,23 +3580,Cc1noc(C)c1CCC(=O)N1CCC(Oc2ncc(F)cn2)CC1,5 +3581,Cc1noc(C)c1CN1CCN(c2nccc(N(C)C)n2)CC1,5 +3582,Cc1noc(C)c1CN1CCOc2ccccc2C1C(=O)O,10 +3583,Cc1noc(C)c1CNC(=O)Cc1cc(Cl)ccc1,15 +3584,Cc1noc(C)c1CS(=O)(=O)c1ccc(C(C)C)cc1,5 +3585,Cc1noc(C)c1NC(=O)Cn1nc2CCCCn2c1=O,19 +3586,Cc1noc(C)c1S(=O)(=O)N1C2CCC1CC1(C2)CN(C)C(=O)C(C)O1,5 +3587,Cc1noc(C2CCCCN2C(=O)NC2CC3CC2C2CCCC32)n1,8 +3588,Cc1noc(C2CCCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)C2)n1,5 +3589,Cc1noc(C2CCCN2C(=O)C2CCCCCC2)c1,8 +3590,Cc1noc(C2CCN(C(=O)CNC(=O)c3ccccc3OC(F)F)CC2)n1,8 +3591,Cc1noc(C2CCN(C(=O)c3ccc(CNC(N)=O)cc3)CC2)n1,19 +3592,Cc1noc(C2CCN(C(C(=O)O)c3ccccc3F)CC2)n1,8 +3593,Cc1noc(CC2CCCN(C(=O)N[C@@H](C(C)C)C(F)(F)F)C2)n1,8 +3594,Cc1noc(CCN2CC(O)=C(c3nc4ccccc4[nH]3)C2=N)n1,13 +3595,Cc1noc(CCNC(=O)NC2CCCc3ccccc32)n1,11 +3596,Cc1noc(CN2CCN(c3cc(C(C)(C)C)ncn3)CC2)n1,8 +3597,Cc1noc(CNC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)c1,24 +3598,Cc1nocc1CC(=O)O,5 +3599,Cc1nocc1CN1CCOC2(CCS(=O)(=Nc3ccccc3)CC2)C1,8 +3600,Cc1nonc1C(=O)N1CCN(C)C(Cc2ccccc2)C1,8 +3601,Cc1nonc1CN1CCN(C(=O)c2cc(=O)c3c(o2)c(Cl)cc(Cl)c3)CC1,14 +3602,Cc1nsc2c1cc(C(=O)O)cn2,16 +3603,Cc1oc(-c2[nH]ncc2C(=O)N2CCCC2)cc1S(=O)(=O)NCCCc1ccccc1,21 +3604,Cc1occc1-c1nn2c(CSC(C)(C)C)nnc2s1,8 +3605,Cc1onc(-c2ccccc2)c1C(=O)N1c2ccc(F)cc2CCC1C,8 +3606,Cc1onc(-c2ccccc2)c1C(=O)NCc1ccc(Cl)cc1,13 +3607,Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1,18 +3608,Cc1onc(-c2ccccc2Cl)c1C(=O)N(C)c1ccccc1,8 +3609,Cc1oncc1-c1nn2c(Cc3ccccc3F)nnc2s1,13 +3610,Cc1oncc1CN1CCN(c2cc(-n3cccn3)ncn2)CC1,8 +3611,Cc1oncc1CN1CCN(c2nccc(C(F)(F)F)n2)CC1,8 +3612,Cc1sc(C)c(C2C=CNC=N2)c1I,8 +3613,Cc1sc(C)c(CN2CCCCC2)c1CN1CCCCC1,8 +3614,Cc1sc(NC(=O)COc2ccc(F)cc2F)c(C#N)c1C,8 +3615,Cc1sc2nc3n(c(=O)c2c1C)N=C(c1cccs1)CS3,5 +3616,Cc1sc2ncnc(NCCCN3CCOCC3)c2c1C,8 +3617,Clc1cc2c(cc1)Oc1ncnc(N3CCOCC3)c1N=C2,5 +3618,Clc1cc2c(cc1)oc(Cc1nc3c(ccc(Cl)c3)o1)n2,6 +3619,Clc1ccc(-c2ccc(CNCCOc3ccccn3)o2)cc1,5 +3620,Clc1ccc(C2CCCN2c2c3cc[nH]c3ncn2)cc1,5 +3621,Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1,13 +3622,Clc1ccc(N2CCN(c3ccnc(C4CC4)n3)CC2)cc1,5 +3623,Clc1ccc(SCCN2CCc3ccccc3C2)cc1,8 +3624,Clc1ccc(SCCNc2ccc3nnnn3n2)cc1,32 +3625,Clc1ccc2oc(N3CC(COc4cccnc4)C3)nc2c1,5 +3626,Clc1cccc(CNCCCOc2ccccn2)c1Cl,21 +3627,Clc1cccc(Cl)c1CSc1nnc(-c2nccnc2)s1,8 +3628,Clc1cccc(N2CCN(Cc3ccncc3)CC2)c1Cl,8 +3629,Clc1cccc(N2CCN(c3ncnc4c3CCC4)CC2)c1,6 +3630,Clc1cccc(Nc2nccc(-c3cc(Cl)ncc3)n2)c1,5 +3631,Clc1cccc(Nc2nccc(-c3ccnc(Cl)c3)n2)c1,5 +3632,Clc1ccccc1C1CC(c2ccco2)n2ncnc2N1,8 +3633,Clc1ccccc1CN1CCCN(c2c(-c3nc(C4CC4)no3)cccn2)CC1,8 +3634,Clc1ccccc1N1CCN(c2cc(C3CC3)ncn2)CC1,6 +3635,Clc1cnc(N2CCC(N3CCc4sccc4C3)CC2)nc1,8 +3636,Clc1cnccc1N1CCC2CN(c3ccccn3)CC21,8 +3637,Clc1nc(NCc2ccccc2)nc(NCc2ccccc2)n1,5 +3638,Cn1/c(=N/N=C/c2ccc(Br)cc2)sc2ccccc21,8 +3639,Cn1c(-c2ccccn2)nn(CCNC(=O)Cc2cccs2)c1=O,5 +3640,Cn1c(=O)[nH]c2c(C(=O)N3CCC4(CC3)OCCO4)snc2c1=O,6 +3641,Cn1c(=O)[nH]cc(C(=O)N2CCCC2C(=O)O)c1=O,13 +3642,Cn1c(=O)c(Oc2c(F)cc(F)cc2)cc2cnc(NC3CCOCC3)nc21,8 +3643,Cn1c(=O)c(Sc2ccc(Cl)cc2)c(O)c2ccccc21,15 +3644,Cn1c(=O)c2c(-c3ccccc3)n(C(C)(C)C)cc2n(C)c1=O,8 +3645,Cn1c(=O)c2c(SCc3cccc(C(F)(F)F)c3)ccnc2n(C)c1=O,5 +3646,Cn1c(=O)c2c(nc(CN3CCC(O)(C(F)(F)F)C3)[nH]2)n(C)c1=O,16 +3647,Cn1c(=O)c2c(ncn2CC(O)CN2CCN(c3ncccn3)CC2)n(C)c1=O,12 +3648,Cn1c(=O)c2c(ncn2CCC(=O)Nc2c(F)cncc2)n(C)c1=O,10 +3649,Cn1c(=O)cc(N2CC3CN(c4ccncn4)CC3C2)[nH]c1=O,12 +3650,Cn1c(C(=O)NC2CCCCCC2)cc2sc(Cl)cc21,5 +3651,Cn1c(C(=O)O)cc(Br)c1Br,5 +3652,Cn1c(C(F)(F)F)nn(CCNC(=O)c2ccccc2Cl)c1=O,8 +3653,Cn1c(C(F)F)nc2c1ccc(C(=O)N1CCCS(=O)(=O)CC1)c2,5 +3654,Cn1c(C2C(C3CC3)CCN2c2ncnn3cccc23)n[nH]c1=O,8 +3655,Cn1c(C2CC(=O)N(CCc3ccccc3)C2)nc2ccccc21,8 +3656,Cn1c(CCNC(=O)c2cn3ccccc3n2)nc2ccccc21,8 +3657,Cn1c(N2CCC(Cc3ccccc3)CC2)nc2cccnc21,6 +3658,Cn1c(N2CCC3CN(c4ccccn4)CC32)nc2ccccc21,5 +3659,Cn1c(N2CC[C@@H](NS(=O)(=O)N3CCCC3)C2)cc(=O)n(C)c1=O,22 +3660,Cn1c(NCCN(CCO)CCCc2ccc([N+](=O)[O-])cc2)cc(=O)n(C)c1=O,21 +3661,Cn1c(Nc2ccc(Cl)c(C(F)(F)F)c2)cc(=O)n(C)c1=O,16 +3662,Cn1c(SCC(=O)O)nnc1-c1ccc(NC(=O)c2cc(Cl)c(Cl)cc2)cc1,16 +3663,Cn1cc(-c2c(C(=O)N3CC4CCCC4(N)C3)occ2)cn1,8 +3664,Cn1cc(-c2cc(C(=O)NC3CCC(O)CC3)cnc2)cn1,26 +3665,Cn1cc(-c2cc(C(=O)O)c(F)cc2)cn1,13 +3666,Cn1cc(-c2cc(C(=O)O)ccc2)cn1,8 +3667,Cn1cc(-c2cc(CNC(=O)Cn3ncccc3=O)ccn2)cn1,17 +3668,Cn1cc(-c2cc3c(cc2)N(C(=O)Cc2cc(C(F)(F)F)ccc2)CC3)c2c(N)ncnc21,7 +3669,Cn1cc(-c2ccc(CCNC(=O)CCC(F)(F)F)s2)cn1,12 +3670,Cn1cc(-c2ccc(CCNC(=O)c3cn(C)nn3)cc2)cn1,8 +3671,Cn1cc(-c2ccc(CNC(=O)c3cc4ccccc4s3)cn2)cn1,18 +3672,Cn1cc(-c2ccc(F)cc2)cc1C(=O)NCCN1CCCCC1,8 +3673,Cn1cc(-c2ccccc2)nc1C(=O)O,8 +3674,Cn1cc(-c2ccco2)nc1CCNC(=O)C1c2ccccc2Oc2ccccc21,8 +3675,Cn1cc(-c2cn3nccc3c(-c3cn(C4(CC#N)CC(C#N)C4)nc3)n2)cn1,12 +3676,Cn1cc(-c2cnc(OC3CCN(C(=O)c4cnn5c4OCCC5)CC3)nc2)cn1,8 +3677,Cn1cc(-c2nn3c(C(F)(F)c4cc5c(cc4)nccc5)nnc3cc2)cn1,10 +3678,Cn1cc(-c2nn3c(Cc4cc5c(cc4)nccc5)cnc3cc2)cn1,6 +3679,Cn1cc(Br)c(C(=O)Nc2nc3ccccc3s2)n1,8 +3680,Cn1cc(C(=O)N2CC3CN(c4ncnc5c4ncn5C)CC3C2)c(C(F)F)n1,8 +3681,Cn1cc(C(=O)N2CCC(S(C)(=O)=O)C2)c(-c2cccs2)n1,9 +3682,Cn1cc(C(=O)NCC2CCN(C(=O)c3c(-c4nocc4)ocn3)CC2)cn1,14 +3683,Cn1cc(C(=O)NCCC2C(=O)Nc3ccccc32)c(C2CCCCC2)n1,16 +3684,Cn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCOCC3)cc21,10 +3685,Cn1cc(C(C)(C)C(=O)O)cn1,8 +3686,Cn1cc(C(O)CNC(=O)NCc2cccs2)c2ccccc21,13 +3687,Cn1cc(C(O)CNC(=O)c2cccc(Cl)c2)c2ccccc21,18 +3688,Cn1cc(C2C(=O)N=C(c3ccccc3)NN2C(=O)c2ccccc2)c2ccccc21,16 +3689,Cn1cc(C2CN(C(=O)NCc3cc(F)c(CO)cc3)CCO2)cn1,21 +3690,Cn1cc(CC(=O)N2CC3CN(c4nccc(C(F)(F)F)n4)CC3C2)c2ccccc21,8 +3691,Cn1cc(CC(=O)N2CCCC(CCC(=O)O)C2)c(C(F)(F)F)n1,16 +3692,Cn1cc(CC(O)C(=O)O)cn1,13 +3693,Cn1cc(CCC(=O)O)cn1,8 +3694,Cn1cc(CN2Cc3ccccc3CC2C(=O)O)nn1,15 +3695,Cn1cc(Cl)cc1C(=O)Nc1ccc(CCO)cc1,15 +3696,Cn1cc(NC(=O)NC(C)(C)C)c(-c2ccccc2)n1,13 +3697,Cn1cc(NC(=O)c2cc3c(cc2)nccc3)c(C(F)(F)F)n1,8 +3698,Cn1cc(NC(=O)c2ccnn2C2CCCC2)c(C(F)(F)F)n1,5 +3699,Cn1cc(S(=O)(=O)N(CC(=O)O)CC2CC2)cn1,8 +3700,Cn1ccc(-c2cncc(CNc3c(F)ccc(C(=O)Nc4cc(OC(F)(F)F)ccc4)c3)c2)n1,21 +3701,Cn1ccc(C(C)(C)C(=O)O)n1,9 +3702,Cn1ccc(CCC(=O)O)n1,13 +3703,Cn1ccc(CN2CCC(c3ccc4cccnc4n3)CC2)cc1=O,9 +3704,Cn1ccc(Cn2cnc3c(oc4ccccc43)c2=O)cc1=O,5 +3705,Cn1ccc2c(N3CC(Cn4cc(Cl)cn4)C3)ncnc21,8 +3706,Cn1ccc2c(N3CCC(COc4cnccn4)CC3)ncnc21,8 +3707,Cn1cccc1-c1noc(CNC(=O)c2cc3ccccc3o2)n1,5 +3708,Cn1cccc1C(CNC(=O)NCc1cccs1)N1CCOCC1,13 +3709,Cn1cccc1CN(Cc1cccs1)C(=O)CCc1ccccc1F,5 +3710,Cn1ccnc(N2CC(Oc3ccnc(C(F)(F)F)c3)C2)c1=O,8 +3711,Cn1ccnc(N2CCC(Oc3ncc(F)cn3)CC2)c1=O,5 +3712,Cn1ccnc(N2CCCC(COc3ccncc3)C2)c1=O,5 +3713,Cn1ccnc1C1N(C(=O)NCC(C)(C)C2=CCCC2)CC1(C)C,8 +3714,Cn1ccnc1S(=O)(=O)C1CCN(C(=O)c2ccsc2)CC1,13 +3715,Cn1ccnc1S(=O)(=O)C1CN(C(=O)Cc2ccsc2)C1,5 +3716,Cn1ccnc1S(=O)(=O)N1CC2CN(c3nccs3)CC2C1,8 +3717,Cn1ccnc1SCC(=O)Nc1ccc(Br)cn1,8 +3718,Cn1ccnc1SCC(=O)Nc1ncc(Br)cc1,5 +3719,Cn1cnc(-c2cc3nccc(Oc4c(F)cc(NC(=S)NC(=O)Cc5ccccc5)cc4)c3s2)c1,13 +3720,Cn1cnc(C(=O)NCC2(c3cn(C)nc3)CCCO2)c1,8 +3721,Cn1cnc(C(=O)O)c1,5 +3722,Cn1cnc(CCN)c1,8 +3723,Cn1cnc(S(=O)(=O)N2CCSC(c3ccccc3)CC2)c1,5 +3724,Cn1cnc2c(N3CCN(CCc4ccccc4)CC3)ncnc21,8 +3725,Cn1cnc2c1c(=O)n(Cc1ccccc1)c(=O)n2C,5 +3726,Cn1cnc2c1ncnc2N1CCCC1C(=O)NCC1CCCCC1,13 +3727,Cn1cnc2cc(CNC(=O)c3ccc4cc[nH]c4c3)ccc21,22 +3728,Cn1cncc1-c1c(C(=O)O)ccc(F)c1,12 +3729,Cn1cncc1C(=O)O,8 +3730,Cn1cncc1C1CCN(C(=O)c2ccc(-n3cccc3)cc2)CC1,8 +3731,Cn1cncc1CCN,5 +3732,Cn1cnnc1C1CCN(C(=O)C2(c3cc(Br)ccc3)CCCC2)CC1,5 +3733,Cn1cnnc1C1CCN(c2nccc(C(C)(C)C)n2)CC1,6 +3734,Cn1cnnc1S(=O)(=O)C1CN(C(=O)Cc2ccc(F)cc2)C1,10 +3735,Cn1nc(-c2ccc(F)cc2)cc1C(=O)Nc1cc2c(cc1)CCNC2=O,13 +3736,Cn1nc(-c2ccc(F)cc2)cc1C(=O)Nc1ccc2c(c1)C(=O)NCC2,16 +3737,Cn1nc(-c2ccccc2)cc1C(=O)O,13 +3738,Cn1nc(-c2ccco2)cc1NC(=O)N1CCOC2(CCCOC2)C1,16 +3739,Cn1nc(C(=O)NCC2(N3CCOCC3)CCCCC2)cc1OC(F)F,8 +3740,Cn1nc(C(=O)NCc2cccnc2-c2cccs2)ccc1=O,13 +3741,Cn1nc(C(=O)O)cc1-c1ccccc1,11 +3742,Cn1nc(C(F)(F)F)cc1CC(=O)N1CCCC(CCC(=O)O)C1,16 +3743,Cn1nc(C2CC2)cc1CNC(=O)[C@H]1CCCC[C@H]1N1CCCC1=O,16 +3744,Cn1nc(C2CCN(c3nccc(C#N)n3)CC2)n(C2CC2)c1=O,13 +3745,Cn1nc(CNC(=O)c2cc(=O)c3ccccc3o2)c2c1CCCC2,5 +3746,Cn1nc(CNC(=O)c2ccc(F)cc2Cl)cc1-c1ccco1,8 +3747,Cn1nc(CNC(=O)c2ccc3c(c2)OCO3)cc1-c1ccco1,8 +3748,Cn1nc2CCCc2c1NC(=O)C1CCCN(C(=O)Cc2ccccc2)C1,20 +3749,Cn1nc2c(c1CNC(=O)c1noc3c1CCCC3)CCC2,8 +3750,Cn1ncc(C(=O)O)c1-c1ccccc1,9 +3751,Cn1ncc(Cl)c1-c1c(Cl)sc(C(=O)N[C@H](CN)Cc2cc(F)ccc2)c1,31 +3752,Cn1ncc(Cl)c1C(=O)Nc1ccc(Br)cn1,5 +3753,Cn1ncc(Cl)c1C(=O)O,5 +3754,Cn1ncc2c(N3CCCCC3)nc(C(=O)NCc3cccs3)nc21,8 +3755,Cn1ncc2c1nnn(CC(=O)Nc1cc(F)ccc1)c2=O,5 +3756,Cn1nccc1-c1c(OCc2nocc2)cc(F)cc1,8 +3757,Cn1nccc1-c1ccc(CNC(=O)CSc2ccc(F)cc2)o1,21 +3758,Cn1nccc1-c1cncc(CNC(=O)Cn2ncccc2=O)c1,21 +3759,Cn1nccc1-c1nnc(N2CCC(C(=O)NCC(F)(F)F)CC2)cc1,25 +3760,Cn1nccc1C(=O)O,9 +3761,Cn1nccc1C1(O)CCN(c2ncncc2Cl)CC1,8 +3762,Cn1nccc1C1CCCN(C(=O)c2c(F)cc3NC(=O)CCc3c2)C1,8 +3763,Cn1nccc1CCC(=O)O,8 +3764,Cn1nccc1[C@H]1CCCC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2ncncc2)cc1Cl,16 +3765,Cn1ncnc1C(=O)N[C@@H]1CC(Cn2ccnc2-c2ccccc2)C[C@H]1O,12 +3766,Cn1ncnc1CN1CCC(Cc2nc(-c3ccncc3)no2)C1,5 +3767,Cn1nnc(C(O)CNCc2ccc(Br)cc2)n1,13 +3768,Cn1nnc2c(SCC(=O)N3CCCc4ccccc43)ncnc21,5 +3769,Cn1nnc2cc(CNC(=O)c3cccc(Cl)c3)ccc21,18 +3770,Cn1nncc1C(=O)N1CCN(c2ccc(C(N)=O)cc2)CC1,9 +3771,Cn1nncc1S(=O)(=O)N1CCCC(CNC(=O)C(C)(C)C)C1,25 +3772,Cn1nnnc1-c1cc(NC(=O)c2cn(CC3(C)COC3)nn2)ccc1,20 +3773,Cn1nnnc1-c1cc(S(=O)(=O)N2CCC(CO)C2)ccc1,18 +3774,Cn1nnnc1SCC(=O)c1ccc(Oc2ccccc2)cc1,8 +3775,Cn1nnnc1SCCCNCc1c(F)cccc1Cl,8 +3776,FC(F)(F)c1c(CN2CCC(c3ccccc3)CC2)ccn2c(CC3CC3)nnc12,8 +3777,FC(F)(F)c1ccc(CNc2ncc(Cc3c[nH]c4ncccc34)cc2)cc1,8 +3778,FC(F)(F)c1cccc(CNc2cc(-n3cncn3)ncn2)c1,25 +3779,FC(F)(F)c1ccccc1CNCCCN1CCOCC1,8 +3780,FC(F)(F)c1nc(NC[C@H]2CC[C@@H](c3ncn[nH]3)O2)ncc1,16 +3781,FC(F)(c1cc2cccnc2cc1)c1nnc2ccc(-c3ccncc3)nn12,16 +3782,FC(F)[C@@H]1Oc2ccccc2C[C@H]1c1nc(-c2ncn[nH]2)no1,13 +3783,FC(F)c1nnc2ccc(N3CC4(CCOCC4)C3C3CC3)nn12,8 +3784,Fc1cc(F)cc(Cc2nc3nccc(-c4ccccn4)n3n2)c1,6 +3785,Fc1cc(F)cc(NC(=S)NCc2ccc3c(c2)OCO3)c1,26 +3786,Fc1ccc(-c2ccc(CNCc3ccncc3)o2)cc1Cl,5 +3787,Fc1ccc(-c2noc(-c3ccc(NCCN4CCOCC4)nc3)n2)cc1,14 +3788,Fc1ccc(-c2noc(CNC3(Cc4ccc(Cl)cc4)CCOC3)n2)cc1,8 +3789,Fc1ccc(-n2cc(CCCCN3CCC4(CC3)OCc3ccccc34)c3ccccc32)cc1,8 +3790,Fc1ccc(N2CCN(c3nccc(C(F)(F)F)n3)CC2)cc1,8 +3791,Fc1ccc(Nc2nc3ccccc3nc2Nc2ccc(F)cc2)cc1,16 +3792,Fc1ccc2ncnc(N3CC(N4CC5CCCC5C4)C3)c2c1,5 +3793,Fc1cccc(F)c1-c1nnc(N2CCC(c3ncc[nH]3)CC2)cc1,10 +3794,Fc1ccccc1-c1nc(-c2cnccc2)ncc1-c1nnnn1-c1ccccc1,8 +3795,Fc1ccccc1-c1nc2cn(Cc3nnc(-c4c(C(F)(F)F)cc(C(F)(F)F)cc4)cc3)ccc-2n1,16 +3796,Fc1ccccc1-c1nn2c(-c3ccccc3Br)nnc2s1,5 +3797,Fc1ccccc1-c1nnc(CCc2nc(-c3ccccn3)no2)o1,10 +3798,Fc1ccccc1COc1ccccc1CNc1nccs1,5 +3799,Fc1ccccc1OCCSc1nnnn1-c1ccccc1,8 +3800,Fc1cnc(N2CCC(COc3cccc(C(F)(F)F)n3)C2)nc1,4 +3801,Fc1cnc(N2CCN(c3ncc(C(F)(F)F)cc3)CC2)cc1,8 +3802,Ic1ccc(CSc2ncn[nH]2)cc1,5 +3803,N#C/C=C1/C=C[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,8 +3804,N#CC(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1,8 +3805,N#CC1(CC(=O)Nc2nn(-c3ccccc3Cl)cc2)CC1,10 +3806,N#CCN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccc2nncn2c1,13 +3807,N#CCSc1nccc2c(OCc3ccc(F)cc3)cccc12,8 +3808,N#CCc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O)cc1,5 +3809,N#CCc1ccccc1C#Cc1cc(F)c(CCC(=O)O)cc1,5 +3810,N#Cc1c(-c2cccs2)c2c([nH]c1=O)-c1ccccc1SC2,2 +3811,N#Cc1c(C2CC2)c2c(-c3cc(C(F)(F)F)c(Cl)cc3)[nH]nc2nc1-c1ccccc1,10 +3812,N#Cc1c(N2CC(Oc3cc(C(F)(F)F)ncc3)C2)nc2CCCCc2c1,8 +3813,N#Cc1c(NC(=O)CN2CCC(NC(N)=O)C2)sc2c1CCCC2,16 +3814,N#Cc1c(NCc2ccccc2)sc(C(=O)c2ccc(Cl)s2)c1N,5 +3815,N#Cc1c(S(=O)(=O)NCCC(=O)O)ccs1,8 +3816,N#Cc1cc(CSc2nc(O)cc(=O)n2C2CCCC2)c(F)cc1,13 +3817,N#Cc1cc(Cl)c(N2CCCN(c3nn4c(C(F)(F)F)nnc4cc3)CC2)nc1,11 +3818,N#Cc1cc(F)c(N2CCC(C3(NC(=O)CCC4CCCO4)CC3)CC2)nc1,13 +3819,N#Cc1cc2c(nc1N1CC(N3CC4CCCC4C3)C1)CCC2,8 +3820,N#Cc1cc2ccccc2nc1N1CCN(c2ccncn2)CC1,8 +3821,N#Cc1ccc(-c2cnc3ccc(-c4ccc(C(=O)N5CCOCC5)cc4)cn23)cc1,8 +3822,N#Cc1ccc(C(=O)Nc2cnc(-c3cccc(Cl)c3)nc2)cc1,15 +3823,N#Cc1ccc(C(=O)O)s1,8 +3824,N#Cc1ccc(CCC(=O)NCC2CCCN2c2ccccn2)cc1,26 +3825,N#Cc1ccc(CN2CCC(N3CCN(c4cccc(C(F)(F)F)n4)CC3)CC2)s1,8 +3826,N#Cc1ccc(N2CC3CN(C(=O)c4ccccn4)CC3C2)nc1,8 +3827,N#Cc1ccc(N2CCCC(c3nc4ccccc4o3)C2)nc1,8 +3828,N#Cc1cccc(C(=O)N2CCCC(Oc3ncc(F)cn3)C2)c1,5 +3829,N#Cc1cccc(CN2C(=O)CCC2C(=O)O)c1,13 +3830,N#Cc1cccc(CN2CCCN(S(=O)(=O)C3CC3)CC2)c1,8 +3831,N#Cc1cccc(NC(=O)OCCSc2ncccn2)c1,13 +3832,N#Cc1ccccc1Cn1c(-c2nonc2N)nc2ccccc21,8 +3833,N#Cc1ccccc1N1CC(C(=O)O)C1,16 +3834,N#Cc1ccccc1S(=O)(=O)NCCc1cc(C(=O)O)ccc1,18 +3835,N#Cc1ccnc(N2CCC(c3ccc4cccnc4n3)CC2)n1,8 +3836,N#Cc1ccnc(N2CCCC(C(=O)N3CCSCC3)C2)c1,8 +3837,N#Cc1ccsc1NC(=O)C(c1ccccc1)c1ccccc1,5 +3838,N#Cc1csc(C(=O)O)c1,10 +3839,N#Cc1ncc(N2CCC(CCN)CC2)cc1,8 +3840,N#Cc1ncccc1N1CC(Oc2ccnc(C(F)(F)F)c2)C1,18 +3841,N#Cc1sc2nc(N3CCOCC3)c3c(c2c1N)CCCC3,5 +3842,N=C(N)c1ccc(-c2ccc(-c3ccc(C(=N)N)cc3)o2)cc1,5 +3843,N=S1(=O)CCC2(CC1)CNCCO2,8 +3844,NC(=NCCCCCCN=C(N)/N=C(\N)Nc1ccc(Cl)cc1)/N=C(\N)Nc1ccc(Cl)cc1,38 +3845,NC(=NCCCCCCN=C(N)N=C(N)Nc1ccc(Cl)cc1)N=C(N)Nc1ccc(Cl)cc1,5 +3846,NC(=O)C1(F)CCN(c2ncnc(-c3ccccc3)c2F)C1,6 +3847,NC(=O)C1(N2CCCCC2)CCN(Cc2ccccc2)CC1,8 +3848,NC(=O)C1(NC(=O)c2c3cccnc3c(Cl)cc2)CCCCC1,18 +3849,NC(=O)C1CCCN(C(=O)Cc2cc3c(ccc4ccccc43)o2)C1,7 +3850,NC(=O)C1CCCN(C(=O)c2n[nH]c(C(F)(F)F)c2)C1,13 +3851,NC(=O)C1CCN(C(=O)CSc2nnc(N)s2)CC1,21 +3852,NC(=O)C1CCN(C(=O)c2ccc(Br)o2)CC1,5 +3853,NC(=O)C1CCN(C2CC(=O)N(c3cccc(F)c3)C2=O)CC1,13 +3854,NC(=O)C1CCN(c2ccnc3cc(C(F)(F)F)ccc23)CC1,12 +3855,NC(=O)CCC(Nc1ncnc2ccccc12)C(=O)O,13 +3856,NC(=O)CCNCC(c1ccccc1Cl)c1c[nH]c2ccccc12,17 +3857,NC(=O)CN1C(=O)C(O)(CC(=O)c2ccccn2)c2ccccc21,5 +3858,NC(=O)CN1C(c2ccc(Br)cc2)CCS1(=O)=O,5 +3859,NC(=O)CN1CC(O)CC1=O,19 +3860,NC(=O)CN1CCCN(C(=O)C2CCC(=O)N(Cc3ccccc3)C2c2ccccc2)CC1,16 +3861,NC(=O)COc1c(F)cc(SCCNS(=O)(=O)c2ccccc2)cc1F,15 +3862,NC(=O)C[C@H](NC(=O)c1c(-c2ccccc2Cl)[nH]nc1)c1ccccc1,23 +3863,NC(=O)Cc1c[nH]c2ccccc12,5 +3864,NC(=O)Cn1cnc2c(snc2-c2ccc(F)cc2)c1=O,17 +3865,NC(=O)N1CCc2c1ccc(NC(=O)c1c(Cl)ccc(N3CCNC3=O)c1)c2,15 +3866,NC(=O)NC(CC(=O)N1CCC(N2CCCC2)C1)c1cccs1,8 +3867,NC(=O)OC[C@H](N)Cc1ccccc1,10 +3868,NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1cc(-n2nnnc2N)ccc1,23 +3869,NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](N)Cc1ccc(F)cc1,14 +3870,NC(=O)c1c(N)n(C2CCN(C(=O)C3(c4ccccc4)CC3)CC2)cn1,10 +3871,NC(=O)c1c(NC(=O)C2CCCCC2)sc(Nc2ccccc2)n1,10 +3872,NC(=O)c1c(NC(=O)Cc2ccc(F)cc2)sc2c1CCCC2,10 +3873,NC(=O)c1cc(C(=O)N2Cc3cc4c(cc3C3(CCCC3)C2)OCCO4)ccc1,8 +3874,NC(=O)c1cc(C(=O)NC2CCN(C3CCCCC3O)CC2)ccc1,13 +3875,NC(=O)c1ccccc1NS(=O)(=O)c1c(F)cc(C(=O)O)cc1,8 +3876,NC(=O)c1ccccc1Oc1ccc(NC(=O)NC(CCO)C2CCOCC2)cc1,23 +3877,NC(=O)c1cnc(C(=O)N2CCCC(Cn3ccnn3)C2)cc1,19 +3878,NC(=O)c1cnccc1,10 +3879,NC(C(=O)O)c1c(F)ccc(F)c1,5 +3880,NC(C(=O)O)c1ccc(C(F)(F)F)cc1,12 +3881,NC(CNC(=O)CC(c1ccccc1)C(F)(F)F)c1ccccc1,16 +3882,NC(N)=N/N=C/c1c(Cl)c(Cl)ccc1,10 +3883,NC(N)=N/N=C/c1c(Cl)cccc1Cl,13 +3884,NC(N)=NCCCC(N)C(=O)O,5 +3885,NC(N)=NCCC[C@H](N)C(=O)O,15 +3886,NC(N)=NCCC[C@H](NC(=O)C1CCCC1)C(=O)COc1c(F)c(F)cc(F)c1F,16 +3887,NC(N)=NS(=O)(=O)c1ccc(N)cc1,33 +3888,NC(N)=N[C@@H](CC(=O)O)C(=O)O,5 +3889,NC1(C(=O)N[C@@H](CCO)c2ccc(Cl)cc2)CCN(c2c3cc[nH]c3ncn2)CC1,15 +3890,NC1(Cc2ccc(Cl)cc2)CCN(c2c3cc[nH]c3ncn2)CC1,21 +3891,NC1=NC(=O)C2C(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)=CN=C2N1,15 +3892,NC1=N[C@@](c2cccc(-c3cncnc3)c2)(c2cc(C(F)F)ncc2)c2c1c(F)ccc2,5 +3893,NC1CCCN(C(=O)C2CCC2)C1,5 +3894,NC1CN(c2nc3ccccc3[nH]2)C1,8 +3895,NCC(=O)N1C[C@H](NC(=O)c2ccccc2)C[C@H]1C(=O)O,13 +3896,NCC(=O)N[C@@H](CCC(N)=O)C(=O)O,10 +3897,NCC1CCCN1C(=O)c1c(F)cc(Br)cc1,5 +3898,NCC1CCN(CC(=O)Nc2c(Cl)ccc(Cl)c2)C1,5 +3899,NCCC1CCN(C(=O)Nc2cccc(F)c2)CC1,12 +3900,NCCCCC(N)C(=O)O,8 +3901,NCCCC[C@@H](N)C(=O)O,13 +3902,NCCCC[C@H](N)C(=O)O,20 +3903,NCCCC[C@H](NC(=O)[C@@H](Cc1cc(Br)c(O)c(Br)c1)NC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1)C(=O)N1CCN(c2ccncc2)CC1,6 +3904,NCCCC[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CN)C(=O)O,5 +3905,NCCNC(=O)NCC1(N)C2CC3CC(C2)CC1C3,5 +3906,NCCNC(=O)c1c(-c2cc(F)ccc2)scn1,8 +3907,NCCNS(=O)(=O)c1c2cnccc2c(Cl)cc1,13 +3908,NCCc1ccc(C(=O)NC[C@]23CNC[C@@]2(C(F)(F)F)C3)cc1,10 +3909,NCCn1cc(C(=O)NCCC2CCCCC2)nn1,5 +3910,NC[C@@H]1CN(Cc2csc(-c3ccc(C(N)=O)cc3)n2)C[C@H]1c1ccccc1,8 +3911,NC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1,8 +3912,NCc1cc2c(cc1)n(CCCC(F)(F)F)c(CN1C(=O)C3(CC3)c3c1cc(F)cc3)n2,5 +3913,NCc1ccc(-c2cc3c(OCC3)c(S(=O)(=O)Nc3c(C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)scc3)c2)cc1,5 +3914,NNC(=O)CSc1ccccc1[N+](=O)[O-],5 +3915,NNC(=O)CSc1nc2c(c(-c3ccccc3)cs2)c(=O)n1-c1ccccc1,8 +3916,NS(=O)(=O)Cc1ccc(C(=O)Nc2n[nH]c(-c3cc(F)cc(F)c3)c2)cc1,16 +3917,NS(=O)(=O)Cc1noc2ccccc12,10 +3918,NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(-c4cc(SC(F)(F)F)ccc4)nn23)[C@H](O)[C@@H]1O,28 +3919,NS(=O)(=O)c1c(Oc2cc(Cl)ccc2)ccc(NC(=O)Cc2ccccc2)c1,7 +3920,NS(=O)(=O)c1cc(C(=O)O)c(N2CCCC(OCC(F)(F)F)C2)cc1,10 +3921,NS(=O)(=O)c1ccc(CCNC(=O)C(Sc2ccccc2)c2ccccc2)cc1,18 +3922,NS(=O)(=O)c1ccc(CCNCC#Cc2ccccc2)cc1,8 +3923,NS(=O)(=O)c1ccc(NC(=S)NCC2CCCO2)cc1,18 +3924,N[C@@H](CCC(=O)Nc1ccc([N+](=O)[O-])cc1)C(=O)O,13 +3925,N[C@@H](CS)C(=O)O,10 +3926,N[C@@H](Cc1c[nH]c2cc(Br)ccc12)C(=O)O,5 +3927,N[C@@H](Cc1cc(Cl)c(O)cc1)C(=O)O,13 +3928,N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O,29 +3929,N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)cc2)c(I)c1)C(=O)O,90 +3930,N[C@@H](Cc1ccccc1)C(O)(c1ccccc1)c1ccccc1,13 +3931,N[C@@H]1c2c(nccc2)[C@H](OC(=O)N2CCC(n3c(=O)[nH]c4c3cccn4)CC2)CC[C@H]1c1c(F)c(F)ccc1,22 +3932,N[C@@H]1c2ccccc2CC12CCNCC2,5 +3933,N[C@@]1(C(=O)O)CC[C@H]2[C@H](C(=O)O)[C@H]21,4 +3934,N[C@](CC1c2ccccc2Oc2ccccc21)(C(=O)O)[C@H]1C[C@@H]1C(=O)O,12 +3935,N[C@](CCCCB(O)O)(CCN1CCCCC1)C(=O)O,13 +3936,Nc1c(-c2ccccc2)cc(C(=O)O)cn1,8 +3937,Nc1c(C(=O)NCc2ccccc2)nnn1Cc1ccccc1,5 +3938,Nc1c(C(=O)Nc2cccc(NC(=O)c3cccs3)c2)cnn1-c1ccccn1,20 +3939,Nc1c(C(=O)Nc2ccccc2)cc2cc3OCOc3cc2n1,16 +3940,Nc1c(C(=O)O)ccnc1-c1ccccc1,16 +3941,Nc1c(NC(=O)c2ccc(CNC(=O)/C=C/c3cnccc3)cc2)ccc(F)c1,23 +3942,Nc1c([N+](=O)[O-])ccc(NCCNc2ncc(-n3ccnc3)c(-c3c(Cl)cc(Cl)cc3)n2)n1,23 +3943,Nc1c2c(-c3ccc(Oc4ccccc4)cc3)nn(C3CCCC3)c2ncn1,8 +3944,Nc1c2c(-c3cnc4[nH]ccc4c3)nn(C3CCCC3)c2ncn1,8 +3945,Nc1c2ncn(C3OC(COP(=O)(O)OP(=O)(O)OCC(O)C(O)C(O)C=O)C(O)C3O)c2ncn1,13 +3946,Nc1cc2c(cc1N)C1CC2CN(C(=O)C(F)(F)F)C1,8 +3947,Nc1ccc(/C=C/c2nc(C(=O)O)ccc2)cc1,8 +3948,Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1,13 +3949,Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2)cc1,13 +3950,Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,36 +3951,Nc1ccc([N+](=O)[O-])cc1C(=O)O,5 +3952,Nc1cccnc1S(=O)(=O)c1cccc(C(F)(F)F)c1,8 +3953,Nc1nc(-c2ccccc2)nn1S(=O)(=O)c1ccccc1,8 +3954,Nc1nc(=O)c2c([nH]1)n(COCCO)cn2,23 +3955,Nc1nc(=O)c2c([nH]cc2CCc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)[nH]1,36 +3956,Nc1nc(=O)c2nc(Br)n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1,10 +3957,Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)cc1,45 +3958,Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1,61 +3959,Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1,10 +3960,Nc1nc(C2CC2)c(C(=O)O)s1,5 +3961,Nc1nc(CC(=O)Nc2ccc(CCNCC(O)c3ccccc3)cc2)cs1,17 +3962,Nc1nc(CC(=O)Nc2ccc(CCNC[C@H](O)c3ccccc3)cc2)cs1,24 +3963,Nc1nc(NCc2ccccc2)nc(-c2ccccc2CO)n1,10 +3964,Nc1ncc(-c2nc(C(=O)Nc3cc4c(nc3)nc(N3CCOCC3)o4)ccc2)cc1,5 +3965,Nc1ncc(-c2nc(Nc3ccncc3)ncc2)c(CC2CC2)n1,6 +3966,Nc1ncc2CCCc2c1C(=O)O,26 +3967,Nc1nccc(-c2c[nH]c3ccc(Br)cc23)n1,13 +3968,Nc1nccc(Oc2c(F)cc(NC(=O)c3c[nH]cc(-c4ccc(F)cc4)c3=O)cc2)c1Cl,14 +3969,Nc1ncnc2c1ncn2C1OC(COP(=O)(O)OP(=O)(O)OCC(O)C(O)C(O)C=O)C(O)C1O,5 +3970,Nc1nn2cc(F)cnc2c1C(=O)Nc1cncc(F)c1N1CCC(C(=O)N2CCN(C3COC3)CC2)CC1,8 +3971,Nc1sc(-c2ccccc2)cc1C(=O)Nc1ccc(F)cc1,13 +3972,O=C(/C=C/CCc1ccc(O)cc1)CCc1ccc(O)cc1,5 +3973,O=C(/C=C/c1cc(F)cnc1)c1c(-c2ccccc2)c2c(ccc(Cl)c2)[nH]c1=O,16 +3974,O=C(/C=C/c1cc(O)c(O)cc1)OC1C(O)C=C(C(=O)O)OC1C(O)CO,10 +3975,O=C(/C=C/c1cc(O)c(O)cc1)O[C@H]1[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@@]2(CO)O[C@@H]12,9 +3976,O=C(/C=C/c1ccc(Cl)c(O)c1)OCCc1ccc(F)cc1,8 +3977,O=C(/C=C/c1ccc(O)cc1)CCCCc1ccc(O)cc1,10 +3978,O=C(/C=C/c1ccccc1)NC(NC(=S)Nc1c2ncccc2ccc1)C(Cl)(Cl)Cl,13 +3979,O=C(/C=C/c1ccccc1)OC1C(O)CC(O)(C(=O)O)CC1O,8 +3980,O=C(/C=C/c1ccccc1)O[C@H]1C[C@](O)(C(=O)O)C[C@H](O)[C@H]1O,5 +3981,O=C(/C=C/c1cnccc1)NCCCCC1CCN(C(=O)c2ccccc2)CC1,13 +3982,O=C(/C=C/c1nc2cc(C(F)(F)F)ccc2cc1)c1ccncc1,7 +3983,O=C(C#Cc1ccccc1)NCCOc1ccccc1Cc1ccccc1,10 +3984,O=C(C(c1ccccc1)c1ccccc1)N1CCC(Oc2ccncc2Cl)C1,11 +3985,O=C(C1CC1)N1CCCc2ccc(NS(=O)(=O)c3ccc(Br)cc3)cc21,9 +3986,O=C(C1CC1)N1CCN(c2ncnc3ccc(F)cc23)CC1,8 +3987,O=C(C1CCC(OCC2CCCO2)CC1)N1CCC(c2ccccc2)CC1,8 +3988,O=C(C1CCCC1)N1CCN(CC(O)C2CC2)CC1,13 +3989,O=C(C1CCCC1)N1CCN=C1SCc1ccc(Cl)cc1,8 +3990,O=C(C1CCCCC1)N1CCN(CC(O)c2ccco2)CC1,13 +3991,O=C(C1CCCCN1C(=O)c1nnc(N2CCCC2)cc1)N1CCOCC1,5 +3992,O=C(C1CCCCO1)N1CCC(COc2cccc(C(F)(F)F)n2)CC1,8 +3993,O=C(C1CCCN(Cc2nnc(C3CCOC3)o2)C1)N1CCSCC1,8 +3994,O=C(C1CCCN1C(=O)Cc1ccccc1)N1CCC(n2ccnc2)CC1,8 +3995,O=C(C1CCCN1C(=O)c1ccccc1OC(F)F)N1CC(C2CCOCC2)C1,5 +3996,O=C(C1CCCO1)N1N=C(c2ccco2)CC1c1ccc(Br)cc1,5 +3997,O=C(C1CCOCC1)N1CCCCC(c2ccc(F)cc2)C1,12 +3998,O=C(C1CCc2c(C1)[nH]nc2)N1CCCC(Cn2ccnn2)C1,13 +3999,O=C(C1CCc2ccccc2O1)N1CCC(COc2nnc(C3CC3)cc2)CC1,8 +4000,O=C(C1CN(c2ccnc3ccccc23)CCO1)N1CCCC1,5 +4001,O=C(C1COc2ccccc2O1)N1CC(OCC2CCOC2)C1,8 +4002,O=C(C1COc2ccccc2O1)N1CCC(COc2ccncc2Cl)CC1,5 +4003,O=C(C1OCCc2ccccc21)N1CCC(c2ccc3cccnc3n2)CC1,5 +4004,O=C(CC(C(=O)O)N1CCOCC1)Nc1c(F)cc(F)cc1,12 +4005,O=C(CC(C(=O)O)N1CCOCC1)Nc1ccc(F)cc1F,16 +4006,O=C(CC(F)(F)F)Nc1cccc(-c2cn3CCCCc3n2)c1,14 +4007,O=C(CC(c1ccccc1)c1ccccc1)NCCS(=O)(=O)N1CCc2ccccc2C1,21 +4008,O=C(CC(c1ccccc1)c1ccccc1)Nc1nc2ccccc2s1,13 +4009,O=C(CC(c1ccsc1)n1cccc1)NCCc1cnc[nH]1,28 +4010,O=C(CC(c1ccsc1)n1cccc1)NCCn1cccn1,21 +4011,O=C(CC(c1ccsc1)n1cccc1)NCCn1ccnc1,13 +4012,O=C(CC1(Cn2cccc2)CCCCC1)Nc1cc2c(cc1)NC(=O)CO2,22 +4013,O=C(CC1(n2cccc2)CCSCC1)NC(c1ccccc1)c1nc2ccccc2[nH]1,23 +4014,O=C(CC1CC1)NS(=O)(=O)N1CCc2c(ccs2)C1,13 +4015,O=C(CC1CC2CCC(C1)N2)Nc1ccc(OC2CCCC2)cc1,8 +4016,O=C(CC1CCCCC1)NCC1CC(=O)N(c2ccccc2)C1,21 +4017,O=C(CC1CCN(CC2CC2)CC1)c1ccc(F)cc1,8 +4018,O=C(CC1CCS(=O)(=O)C1)Nc1ncc(Br)cc1,10 +4019,O=C(CCC(=O)N/N=C/c1ccc(Br)s1)NCc1ccccc1,10 +4020,O=C(CCC(=O)N1CCc2c(ccs2)C1)NC(C(=O)O)c1ccccc1F,12 +4021,O=C(CCC(=O)c1ccccc1)Nc1ccccc1-c1cn2c(n1)CCCC2,13 +4022,O=C(CCC1CCCC1)Nc1ccc(CC(=O)NC2CC2)cc1,15 +4023,O=C(CCC1CCCCO1)N1CCN(c2n[nH]c(C3CC3)c2)CC1,8 +4024,O=C(CCC1CCCOC1)NS(=O)(=O)Cc1cc(F)ccc1,8 +4025,O=C(CCCC/C=C/c1cc2c(cc1)OCO2)N1CCCCC1,13 +4026,O=C(CCCCCCC(=O)Nc1ccccc1)NO,42 +4027,O=C(CCCCCCCCc1ccc(O)c(O)c1)c1c(O)cccc1O,8 +4028,O=C(CCCCCCCCc1ccc(O)cc1)c1c(O)cccc1O,8 +4029,O=C(CCCCCCCCc1ccccc1)c1c(O)cc(O)cc1O,13 +4030,O=C(CCCCCNC(=O)c1nccnc1)NC(Cc1ccccc1)c1nc2ccccc2[nH]1,13 +4031,O=C(CCCN1C(=O)c2ccccc2C1=O)Nc1nccs1,13 +4032,O=C(CCCN1CC=C(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1,20 +4033,O=C(CCCNC(=O)N1CC(=O)Nc2ccccc21)NCc1cc2c(cc1)OCO2,23 +4034,O=C(CCCOc1ccc(Cl)cc1Cl)NC1CCCCCC1,5 +4035,O=C(CCCOc1ccc(Cl)cc1Cl)NCc1ccncc1,21 +4036,O=C(CCCOc1ccc(Cl)cc1Cl)Nc1nccs1,13 +4037,O=C(CCCS(=O)(=O)c1ccc(F)cc1)Nc1cccc(Cl)c1Cl,18 +4038,O=C(CCCc1c[nH]c2ccccc12)N[C@@H]1CC(Cn2ccnc2)C[C@H]1O,18 +4039,O=C(CCCc1cc2c(cc1)[nH]c(=O)[nH]2)N1CC2(CCC2)c2c1cccc2F,18 +4040,O=C(CCCn1cnnn1)N1CCCC1c1nc2ccccc2[nH]1,24 +4041,O=C(CCN1C(=O)c2ccccc2S1(=O)=O)N1CCN(c2ccccc2F)CC1,5 +4042,O=C(CCOc1ccccc1)N(Cc1ccccn1)c1nc2c(F)cccc2s1,5 +4043,O=C(CCc1cc(Cl)no1)N(CCS(=O)(=O)N1CCCCCC1)Cc1ccncc1,10 +4044,O=C(CCc1ccc(O)cc1)CC(CCc1ccc(O)cc1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,22 +4045,O=C(CCc1cccc(Cl)c1)N1CCCC(Oc2ccncc2)C1,5 +4046,O=C(CCc1ccccc1)N(CCCN1CCOCC1)c1nc2ccccc2s1,8 +4047,O=C(CCc1ccccc1)N/N=C/c1ccc2cccc(O)c2n1,16 +4048,O=C(CCc1ccccc1)N/N=C/c1cccc(Cl)c1Cl,16 +4049,O=C(CCc1ccccc1)N1CCC(Oc2ccncc2Cl)CC1,8 +4050,O=C(CCc1ccccc1)Nc1cnc(-c2cccnc2)nc1,19 +4051,O=C(CCc1ccccc1)c1c(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O,16 +4052,O=C(CCc1ccccc1F)N(CCc1cccs1)Cc1ccoc1,8 +4053,O=C(CCc1nnc2ccc(N3CCC4(CC3)OCCO4)nn12)N1CCN(c2ccccn2)CC1,5 +4054,O=C(CCn1[nH]c(=O)c2ccccc2c1=O)OC1CCCCC1,13 +4055,O=C(CCn1ccc2c1nccc2)N[C@@H]1CC(Cn2cccn2)C[C@H]1O,22 +4056,O=C(CCn1ccc2ccccc21)NC(Cc1ccccc1)c1nc2ccccc2[nH]1,18 +4057,O=C(CN1C(=O)C2CCCC2=Nc2ccccc21)NC1CCc2ccccc21,5 +4058,O=C(CN1CCC(Cc2cnccc2)CC1)Nc1nccs1,8 +4059,O=C(CN1CCC(OCCO)CC1)Nc1cnc(N2CCCCC2)cc1,8 +4060,O=C(CN1CCC(c2nnc(C(F)(F)F)o2)CC1)Nc1cc(Cl)ccc1,21 +4061,O=C(CN1CCC2(CC1)N=C(c1ccc(Br)cc1)C(=O)N2)NCc1ccccc1Cl,15 +4062,O=C(CN1CCC2(CC1)N=C(c1cccc(F)c1)C(=O)N2)Nc1ccc(F)c(Cl)c1,19 +4063,O=C(CN1CCC2(CC1)NC(=O)N(Cc1ccc(F)cc1)C2=O)NCCc1ccccc1,25 +4064,O=C(CN1CCCCCC1)N/N=C/c1cccc(C(F)(F)F)c1,8 +4065,O=C(CN1CCCCCC1)Nc1cc(NC(=O)C2CCN(c3nc4ccccc4o3)CC2)ccc1,15 +4066,O=C(CN1CCN(C(=O)c2ccco2)CC1)Nc1c(Cl)ccc(C(F)(F)F)c1,5 +4067,O=C(CN1CCN(CC(O)c2ccco2)CC1)NCc1ccco1,5 +4068,O=C(CN1CCN(c2ccc(F)cc2)C1=O)NCC(F)(F)F,25 +4069,O=C(CN1CCN(c2cccc(Cl)c2)C1=O)NCc1cccnc1,21 +4070,O=C(CN1CCN(c2ccccn2)CC1)N1CC(Cc2ccccc2)C1,8 +4071,O=C(CN1CCOC(c2cc(F)ccc2)C1)Nc1nccs1,8 +4072,O=C(CN1CCOC2(CCCCCC2)C1)Nc1nccs1,8 +4073,O=C(CN1CCOCC1)NCCc1nc(C2CCCCC2)cs1,8 +4074,O=C(CN1N=C2Sc3ccccc3N2CC1=O)c1ccc(F)cc1,5 +4075,O=C(CNC(=O)C1CCCCC1)Nc1nc2ccccc2[nH]1,13 +4076,O=C(CNS(=O)(=O)c1ccc(Cl)cc1)OCc1ccccc1,5 +4077,O=C(CNc1cc(Cl)ccc1)NC1CCCN(c2c3cc[nH]c3ncn2)C1,5 +4078,O=C(COC(=O)c1ccc(O)cc1O)c1ccc2ccccc2c1,13 +4079,O=C(COCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)Nc1c(C(=O)O)cc(Cl)cc1,16 +4080,O=C(COc1c(Cl)cc(Cl)cc1)N1CCC(Oc2ncncc2)C1,5 +4081,O=C(COc1cc2c(cc1)c(-c1ccccc1)cc(=O)o2)NC(Cc1c[nH]c2ccccc12)C(=O)O,10 +4082,O=C(COc1ccc(Br)cc1)N1CCCc2ccccc21,5 +4083,O=C(COc1ccc(C2CCCCC2)cc1)NCc1ccco1,8 +4084,O=C(COc1ccc(Cl)cc1)N1CCN(Cc2cc3c(cc2)OCO3)CC1,16 +4085,O=C(COc1ccc(F)cc1)N1CCCC1CO,8 +4086,O=C(COc1ccc(F)cc1)Nc1cnn(C2CCOCC2)c1,21 +4087,O=C(COc1cccc(Cl)c1)N/N=C/c1ccc2c(c1)OCO2,10 +4088,O=C(COc1cccc2c1CCN(Cc1ccc(Br)cc1)C2=O)N1CCCC1,5 +4089,O=C(COc1cccc2ccccc12)N/N=C/c1cccnc1,13 +4090,O=C(COc1ccccc1)N1CC2CN(S(=O)(=O)c3ccc(F)cc3)CC(C1)O2,5 +4091,O=C(COc1ccccc1)N1CCC(CNS(=O)(=O)Cc2cccc(F)c2)CC1,24 +4092,O=C(COc1ccccc1F)N1CCCCCC1c1nocn1,8 +4093,O=C(COc1ccccc1F)NCCc1ccc(-c2cocc2)s1,5 +4094,O=C(COc1ncccn1)NCc1nccc(N2CCCC2)n1,10 +4095,O=C(CSC1CCCC1)N1CCc2sc(Cl)cc2C1,5 +4096,O=C(CSC1CCCC1)NCc1ccnc(-c2ccco2)c1,5 +4097,O=C(CSCc1c(Cl)cccc1Cl)NCCSCc1ccco1,5 +4098,O=C(CSCc1cc(=O)[nH]c(=O)[nH]1)Nc1ccc(Cl)cc1,18 +4099,O=C(CSCc1ccccc1)NCC1(O)CCCc2sccc21,18 +4100,O=C(CSCc1ccccc1)NCC1(c2ccsc2)CC1,8 +4101,O=C(CSCc1ccccc1)NCC1(c2cscc2)CC1,5 +4102,O=C(CSc1ccc(-c2ccccn2)nn1)N1CCCCC1,5 +4103,O=C(CSc1ccc(Cl)cc1)Nc1ccc2c(c1)OCO2,22 +4104,O=C(CSc1ccc2ccccc2c1)Nc1nncs1,13 +4105,O=C(CSc1ccccn1)N/N=C/c1ccc(Cl)c(Cl)c1,13 +4106,O=C(CSc1ccnc2cc(Cl)ccc12)c1ccccc1,8 +4107,O=C(CSc1nc2c(c(-c3cccs3)cs2)c(=O)n1-c1ccccc1)N1CCCC1,8 +4108,O=C(CSc1nccn2nc(-c3ccc(F)cc3)cc12)Nc1ccc(F)cc1F,5 +4109,O=C(CSc1ncn(-c2ccccc2)n1)Nc1nc(-c2ccc(Br)cc2)cs1,8 +4110,O=C(CSc1ncnc2sc3c(c12)CCC3)Nc1cccc(C(F)(F)F)c1,26 +4111,O=C(CSc1nnc(-c2cccnc2)o1)Nc1ccccn1,10 +4112,O=C(CSc1nnc(-c2ccncc2)cc1)N1CCCCC1,13 +4113,O=C(Cc1c(F)cccc1Cl)N1CC(CO)C1,8 +4114,O=C(Cc1c(F)cccc1Cl)NC1CN(c2ccccn2)C1,8 +4115,O=C(Cc1c[nH]c2ncccc12)NCc1nccc(Cl)c1,13 +4116,O=C(Cc1cc2c(cc1)CCC2)N1CCC(c2nnc3CCCn32)CC1,8 +4117,O=C(Cc1ccc(C(F)(F)F)cc1)N1CC2CN(c3nccs3)CC2C1,8 +4118,O=C(Cc1ccc(Cl)cc1)N1CCN(c2ccc(Cl)cc2)CC1,8 +4119,O=C(Cc1ccc(Cl)cc1)NC1CC(=O)N(c2ccccc2)C1,29 +4120,O=C(Cc1ccc(F)cc1)N1CCCN(c2ncccc2-c2nc(C3CC3)no2)CC1,8 +4121,O=C(Cc1ccc(F)cc1)N1CCN(c2nc(-c3cscc3)cs2)CC1,5 +4122,O=C(Cc1ccc(F)cc1F)NC1CN(c2cnccn2)C1,18 +4123,O=C(Cc1ccc(NC(=O)C2CC2)cc1)NCc1cccs1,18 +4124,O=C(Cc1ccc2ccccc2c1)Nc1ccc2c(c1)OCO2,5 +4125,O=C(Cc1cccc(C(F)(F)F)c1)N1CCC(Oc2ccc(Br)cn2)C1,8 +4126,O=C(Cc1cccc2ccccc12)NCc1c2CCCCn2nc1,5 +4127,O=C(Cc1cccc2ccccc12)NCc1cncc(-c2ccsc2)c1,19 +4128,O=C(Cc1cccc2ccccc12)Nc1ccc2scnc2c1,19 +4129,O=C(Cc1ccccc1)N1CCC(c2nc3ccccc3[nH]2)CC1,25 +4130,O=C(Cc1ccccc1)NNC(=O)Nc1cccc(Cl)c1,18 +4131,O=C(Cc1ccccc1)Nc1cc(OCc2ccccc2)ncn1,8 +4132,O=C(Cc1ccccc1)Nc1ccc2c(c1)oc1ccccc12,21 +4133,O=C(Cc1ccccc1)Nc1ncc(Cc2ccccc2)s1,13 +4134,O=C(Cc1ccccc1)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,10 +4135,O=C(Cc1ccccc1Br)N1CCN(c2ccnc(C(F)(F)F)c2)C(=O)C1,15 +4136,O=C(Cc1ccccc1Cl)NCc1cncc(-c2ccco2)c1,5 +4137,O=C(Cc1ccccc1Cl)NNC(=O)Nc1ccccc1,13 +4138,O=C(Cc1ccccc1F)N1CCc2c(nc3cc[nH]n3c2=O)C1,5 +4139,O=C(Cc1ccccc1F)NCC(=O)Nc1nc2ccccc2[nH]1,16 +4140,O=C(Cc1cccnc1)N1CCC(Oc2ccncc2Br)C1,5 +4141,O=C(Cc1cccnc1)NCCn1nc(C(F)(F)F)ccc1=O,16 +4142,O=C(Cc1cccs1)NC1CCC(Oc2ccccn2)CC1,5 +4143,O=C(Cc1cccs1)NCCn1nc(-c2ccco2)ccc1=O,8 +4144,O=C(Cc1ccsc1)N1CCCN(C2CCSC2)CC1,8 +4145,O=C(Cc1ccsc1)NCCn1ccc(-c2cnccn2)n1,26 +4146,O=C(Cc1coc2ccc3ccccc3c12)NCc1ccco1,5 +4147,O=C(Cc1csc(Cc2ccc(F)cc2)n1)NCCCCN1CCN(c2ccccc2)CC1,5 +4148,O=C(Cc1csc(Nc2cccc(Cl)c2)n1)NCCc1ccccc1,21 +4149,O=C(Cc1n[nH]c(=O)c2ccccc12)N[C@H](CO)Cc1ccccc1,10 +4150,O=C(Cc1nnc(-c2cnc(NC3Cc4ccccc4C3)nc2)o1)N1CCc2n[nH]nc2C1,17 +4151,O=C(Cc1noc(-c2ccccc2)c1)N1CCOCC1CCO,9 +4152,O=C(Cn1c(NCCCO)nc2ccccc21)c1cccs1,18 +4153,O=C(Cn1cc(-c2cc3ccccc3nc2)nn1)N1CCCC1,8 +4154,O=C(Cn1cccc1)N1CCc2nc3ccc(F)cn3c(=O)c2C1,8 +4155,O=C(Cn1cccc1)NC1CCC(Oc2ncccn2)CC1,5 +4156,O=C(Cn1ccn2nccc2c1=O)NCc1ccc(Cl)cc1,10 +4157,O=C(Cn1ccnc1-c1ccnc(N2CCSCC2)c1)NC1CCCC1,15 +4158,O=C(Cn1cnc(-c2ccc(Cl)cc2)cc1=O)NC1CCCC1,15 +4159,O=C(Cn1cnc(-c2ccc(F)cc2)cc1=O)NCCc1c[nH]c2ccccc12,18 +4160,O=C(Cn1cnc(-c2ccccc2)cc1=O)N1CCCCCC1,8 +4161,O=C(Cn1cnc2ccccc2c1=O)NNC(=O)c1ccccc1,16 +4162,O=C(Cn1cnc2ccccc2c1=O)N[C@@H](Cc1ccccc1)C(=O)O,13 +4163,O=C(Cn1cnc2ccccc2c1=O)c1ccc2ccccc2c1,5 +4164,O=C(Cn1cnnn1)N1CCN(C(=O)NC2CCc3c2cccc3Cl)CC1,10 +4165,O=C(Cn1cnnn1)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nncs3)CS[C@H]12,5 +4166,O=C(Cn1nc(-c2cccnc2)n(C2CC2)c1=O)Nc1ccc(OC(F)(F)F)cc1,25 +4167,O=C(Cn1nc(C(=O)N2CCOCC2)c2ccccc21)Nc1ccc(F)cc1F,24 +4168,O=C(Cn1nc(C2CC2)ccc1=O)NCCCc1ccccc1,7 +4169,O=C(Cn1nc2CCCCCn2c1=O)Nc1c(Oc2ccccc2)ccnc1,8 +4170,O=C(Cn1nc2CSCc2c1NC(=O)COc1ccc(Cl)cc1)NCc1ccc(F)cc1,10 +4171,O=C(Cn1ncc2c1nccc2)N1CCCCCCC1,5 +4172,O=C(Cn1ncc2ccccc2c1=O)N[C@@H](Cc1ccccc1)C(=O)O,13 +4173,O=C(Cn1ncccc1=O)N1CCC(Cc2ccccc2)CC1,5 +4174,O=C(Cn1ncccc1=O)N1CCC(Oc2cnccn2)C1,5 +4175,O=C(Cn1nnc(-c2ccccc2)n1)N/N=C/c1ccccc1C(F)(F)F,13 +4176,O=C(Cn1nnc(-c2ccccc2)n1)NC1CCc2ncnn2C1,26 +4177,O=C(Cn1nnc2ccccc21)N1CCCCCC1c1ccccc1,8 +4178,O=C(Cn1nnc2ccccc21)NNC(=S)NCc1ccccc1,10 +4179,O=C(N/N=C/c1ccc(Sc2ccccn2)o1)c1cc(F)ccc1,21 +4180,O=C(N/N=C/c1cccc(O)c1)c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1,13 +4181,O=C(N/N=C/c1cccc2ccccc12)c1cc2ccccc2o1,19 +4182,O=C(N/N=C/c1ccoc1)c1cc(C2CC2)nc2ccccc12,19 +4183,O=C(N1CC(Cn2cncn2)C1)C1(c2cccs2)CCCC1,8 +4184,O=C(N1CC(n2nc(-c3cccc(F)c3)ccc2=O)C1)C1(c2ccccc2)CCOCC1,8 +4185,O=C(N1CCCC1)N1CCN(c2nc3ccccc3o2)CC1,8 +4186,O=C(N1CCN(Cc2cscn2)CC1)C1(O)CCCC1,5 +4187,O=C(N=c1c(Cl)cn(O)cc1Cl)c1cc(OCC2CC2)c(OC(F)F)cc1,27 +4188,O=C(NC(=S)NCc1cccnc1)c1ccc2c(c1)OCCO2,8 +4189,O=C(NC(=S)Nc1ccccc1F)c1ccc2ccccc2c1,5 +4190,O=C(NC(C(=O)O)n1nnc2ccccc21)OCc1ccccc1,10 +4191,O=C(NC(CN1CCCC1=O)c1ccccc1)C1CCCN(C(=O)Cc2ccc(F)cc2)C1,21 +4192,O=C(NC(CO)Cc1c[nH]c2ccccc12)c1ccc(Cl)cc1,18 +4193,O=C(NC(Cc1ccccc1)C(=O)N1CCCC1)C(O)C(O)c1nc2ccccc2s1,18 +4194,O=C(NC(Cc1ccccc1)c1n[nH]c(=O)[nH]1)C1CC1,13 +4195,O=C(NC1(C(=O)O)CC1)c1cc2c(CCC2)s1,13 +4196,O=C(NC1(C(=O)O)CC1)c1cc2ccccc2o1,21 +4197,O=C(NC1(C(F)F)CC1)c1nn(-c2ccccc2)c(C2CC2)n1,13 +4198,O=C(NC1(CCO)CCOCC1)c1c2nc(C(F)F)[nH]c2ccc1,14 +4199,O=C(NC1CC(=O)N(c2cccc(F)c2)C1)N1CCC(O)CC1,18 +4200,O=C(NC1CC(c2cc(Cl)ccc2)C1)c1cc2ccccc2c(=O)[nH]1,13 +4201,O=C(NC1CC(c2ccccc2F)C1)N1CC(CO)C1,10 +4202,O=C(NC1CC1)C1CCN(Cc2cc3ccccc3n2Cc2cc(Cl)ccc2)CC1,8 +4203,O=C(NC1CC1)C1CN(Cc2c(F)cccc2Cl)CCO1,8 +4204,O=C(NC1CC1)C1CN(Cc2nnc(C(F)(F)F)o2)CCO1,8 +4205,O=C(NC1CC1)N1CCC(c2noc(C(F)F)n2)CC1,5 +4206,O=C(NC1CCC(C(=O)O)CC1)c1cnnn1-c1ccccc1Cl,13 +4207,O=C(NC1CCC(CO)CC1)c1ncc(-c2c[nH]nc2)cc1,13 +4208,O=C(NC1CCC(O)CC1)c1nn(-c2ccccc2F)cc1O,8 +4209,O=C(NC1CCCCC1)C1CCN(Cc2noc(-c3ccc(F)cc3)n2)CC1,8 +4210,O=C(NC1CCCCC1)N(Cc1ccccc1)CC1CCNCC1,5 +4211,O=C(NC1CCCCC1)OCC1CN(C2CCCCC2)C(=O)O1,5 +4212,O=C(NC1CCCCC1)c1cn(CC2CC(=O)N(Cc3ccccc3)C2)nn1,10 +4213,O=C(NC1CCCCC1NC(=O)c1ccco1)c1ccco1,22 +4214,O=C(NC1CCCCCC1)C1CCCN(C(=O)Cc2cccc3ccccc23)C1,5 +4215,O=C(NC1CCCCNC1=O)c1ccccc1-c1ccc(C(F)(F)F)cc1,8 +4216,O=C(NC1CCCN(c2ccccc2F)C1=O)c1cnc2CCCCn12,8 +4217,O=C(NC1CCCN(c2nnccc2)C1)[C@H]1CCO[C@@H]1c1cnccc1,18 +4218,O=C(NC1CCCn2ncnc12)c1ccccc1OC(F)(F)F,8 +4219,O=C(NC1CCN(C(=O)C2NCCOc3ccccc32)CC1)c1ccc(F)cc1,21 +4220,O=C(NC1CCN(C(=O)CCc2ccccc2)CC1)c1cc(=O)[nH]c(C2CC2)c1,24 +4221,O=C(NC1CCN(C(=O)c2ccccc2F)CC1)c1c2CCCCc2no1,8 +4222,O=C(NC1CCN(C2CCCCC2)C1=O)c1cc(-c2ncc[nH]2)ncc1,16 +4223,O=C(NC1CCN(CC(F)(F)F)CC1)c1c2cnccn2nc1,13 +4224,O=C(NC1CCN(Cc2ccccc2)C1=O)N1CCN(C2CC2)C(=O)C1,5 +4225,O=C(NC1CCN(Cc2ccccc2)CC1)c1nnn(-c2ccc(Br)cc2)n1,8 +4226,O=C(NC1CCN(c2n[nH]c(C3CC3)c2)CC1)c1ccco1,5 +4227,O=C(NC1CCOC1)NC1CCC2CCCCC2C1,12 +4228,O=C(NC1CCOCC1)N1CC(n2cnc3ccccc32)C1,9 +4229,O=C(NC1CCc2c(C1)[nH]cn2)NC1C2CCC1Cc1ccccc1C2,29 +4230,O=C(NC1CN(c2cnccn2)C1)c1cc(F)cc(Cl)c1,21 +4231,O=C(NC1CN(c2cnccn2)C1)c1ccc(Br)o1,13 +4232,O=C(NC1C[C@@H]2C[C@H]1CN2S(=O)(=O)c1ccc2c(c1)CCCC2)c1cccs1,15 +4233,O=C(NCC(=O)N1CCC1)C1CC(=O)N(c2ccc(F)cc2)C1,13 +4234,O=C(NCC(=O)N1CCCc2ccccc21)C1CC12CCS(=O)(=O)CC2,15 +4235,O=C(NCC(=O)N1CCOCC1)c1csc(Br)c1,16 +4236,O=C(NCC(CO)c1ccc(F)cc1)c1nsc2ccccc12,5 +4237,O=C(NCC(O)c1ccoc1)c1ccccc1Br,10 +4238,O=C(NCC(c1ccccc1Cl)c1c[nH]c2ccccc12)c1ccco1,10 +4239,O=C(NCC(c1ccco1)N1CCc2ccccc21)c1cccc(F)c1,20 +4240,O=C(NCC1(C(O)c2ccccc2)CC1)c1c[nH]n2c(=O)ccnc12,12 +4241,O=C(NCC1(N2CCCCC2)CCCCC1)N1C2CCC1CC(O)C2,8 +4242,O=C(NCC1(N2CCOCC2)CCCCC1)N1CCn2cnnc2C1,23 +4243,O=C(NCC1(O)CCOCC1)c1ccc(-c2ccccc2)cc1,23 +4244,O=C(NCC1(c2cc(Cl)ccc2)CCOCC1)c1csc(-c2nccnc2)n1,5 +4245,O=C(NCC1(c2ccccc2)CCCC1)c1cc2ccccc2o1,8 +4246,O=C(NCC1(c2cccs2)CC1)c1ccccc1C(F)(F)F,8 +4247,O=C(NCC1(c2ccsc2)CC1)c1ccc(Br)o1,5 +4248,O=C(NCC12CC3CC(CC(C3)C1)C2)c1c(Cl)ccc(CCCNCCCO)c1,10 +4249,O=C(NCC1CC1)C1CCCN(CC(=O)N2CCCC(C(F)(F)F)C2)C1,12 +4250,O=C(NCC1CC1)c1c(F)ccc(-c2ccn[nH]2)c1,19 +4251,O=C(NCC1CCCCC1)c1cc2c(cc1)ncnc2N1CCCC1,17 +4252,O=C(NCC1CCCN(Cc2nocn2)C1)c1cc(-n2cncn2)ccc1,15 +4253,O=C(NCC1CCCO1)NCC1(c2ccsc2)CCCC1,8 +4254,O=C(NCC1CCCO1)NCC1(c2cscc2)CCCC1,5 +4255,O=C(NCC1CCCO1)c1c[nH]c2ccccc2c1=O,12 +4256,O=C(NCC1CCCO1)c1cccc(OCc2ccccc2)c1,8 +4257,O=C(NCC1CCN(C2CCOC2)CC1)c1ccccc1Cl,8 +4258,O=C(NCC1CCN(C2CCOCC2)CC1)c1cccs1,8 +4259,O=C(NCC1CCN(CC(F)(F)F)C1)Nc1cc(Cl)cnc1,26 +4260,O=C(NCC1CCN(CC(F)(F)F)CC1)c1csc(-c2ccccc2)n1,8 +4261,O=C(NCC1CCN(c2ccccn2)CC1)Nc1cccs1,24 +4262,O=C(NCC1CCN(c2ccncc2)CC1)c1ccccc1Cl,8 +4263,O=C(NCC1COCCO1)c1c(Br)cccn1,8 +4264,O=C(NCCC(=O)N1CCOCC1)c1c(F)ccc(O)c1F,10 +4265,O=C(NCCC(O)c1ccco1)NCc1ccc(Cl)cc1,18 +4266,O=C(NCCC1=CCCC1)N1CCC(c2nc(-c3ccccc3)no2)CC1,8 +4267,O=C(NCCC1=CCCCC1)c1ccccc1Br,8 +4268,O=C(NCCCCc1ccc(Cl)s1)C(O)C1(O)CCC1,16 +4269,O=C(NCCCN1CCC(c2ccccc2)C1)NC1CCCCC1,8 +4270,O=C(NCCCN1CCC2(CC1)OCc1ccccc12)[C@H]1CCCN1Cc1ccccc1,8 +4271,O=C(NCCCN1CCOCC1)c1ccc(Cl)cc1,19 +4272,O=C(NCCCNC(=O)Nc1cccc(C2=NCCN2)c1)Nc1cccc(C2=NCCN2)c1,11 +4273,O=C(NCCCc1ccccc1)Nc1cc(N2CCCS2(=O)=O)c(Cl)cc1,21 +4274,O=C(NCCCn1ccnc1)C(c1ccccc1)c1ccccc1,23 +4275,O=C(NCCCn1ccnc1)c1cn(Cc2ccccc2)nc1OCc1ccccc1,8 +4276,O=C(NCCCn1nc(-c2ccncc2)ccc1=O)c1ccc2ccccc2c1,13 +4277,O=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1cc2c(ccc(F)c2)[nH]1,21 +4278,O=C(NCCN1CCN(c2c3OC[C@H](CO)Oc3ccc2)CC1)c1ccc(F)cc1,13 +4279,O=C(NCCN1CCN(c2ccc(Cl)cc2)CC1)C1CC1,8 +4280,O=C(NCCN1CCN(c2ccccc2)CC1)C1CCCC1,8 +4281,O=C(NCCN1CCN(c2ccccn2)CC1)c1cccs1,8 +4282,O=C(NCCN1CCOCC1)c1c[nH]c2c(F)cccc2c1=O,14 +4283,O=C(NCCN1CCOCC1)c1ccc(Cl)cc1,16 +4284,O=C(NCCN1CCS(=O)(=O)CC1)C1CCCCN1C(=O)c1ccco1,21 +4285,O=C(NCCN1c2ccccc2N(C2CC2)S1(=O)=O)c1ccc(N2CCOCC2)cc1,7 +4286,O=C(NCCNc1ccc(-n2cccn2)nn1)C1CCCCC1,29 +4287,O=C(NCCNc1nnc(-n2cccn2)cc1)C1CCCCC1,18 +4288,O=C(NCCOCCOC(=O)c1cc(F)c(F)cc1)c1cc(F)c(F)cc1,15 +4289,O=C(NCCOc1ccc(Cl)cc1)c1ccc2ccccc2n1,8 +4290,O=C(NCCS(=O)(=O)N1CCN(c2ccccc2F)CC1)c1cc2ccccc2o1,24 +4291,O=C(NCCSc1ccccc1)c1c(Cl)ccc(-n2cnnc2)c1,18 +4292,O=C(NCCSc1ccccc1)c1ccc2ccccc2n1,8 +4293,O=C(NCCc1c[nH]c2ccccc12)c1c(-c2ccccc2)nns1,5 +4294,O=C(NCCc1c[nH]c2ccccc12)c1cnc(NCC2CC2)cc1,18 +4295,O=C(NCCc1cc(O)ccc1)N1CCC(C(=O)N2CCCC2)CC1,15 +4296,O=C(NCCc1ccc(-c2cccs2)s1)C1CC=CCC1,8 +4297,O=C(NCCc1ccc(Cl)cc1)C1(c2ccc(F)cc2)CC1,8 +4298,O=C(NCCc1ccccc1)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O,8 +4299,O=C(NCCc1ccccc1)N1CCN(Cc2nc(-c3ccco3)cs2)CC1,5 +4300,O=C(NCCc1ccccc1)N1CCN(Cc2nc3cc(-c4ccccc4)ccc3o2)CC1,8 +4301,O=C(NCCc1ccncc1)c1ccc(OC2CCSC2)nc1,26 +4302,O=C(NCCc1cn2ccccc2n1)NC12CC3CC(CC(C3)C1)C2,11 +4303,O=C(NCCc1csc(-c2ccc(Cl)cc2)n1)c1cccs1,8 +4304,O=C(NCCc1csc(-c2ccccc2)n1)c1ncc(F)cc1,8 +4305,O=C(NCCc1n[nH]c(=O)[nH]1)[C@@H]1C[C@H]1c1ccccc1,13 +4306,O=C(NCCn1cc(-c2ccoc2)cn1)NCc1ccc(Cl)cc1,20 +4307,O=C(NCCn1cccc1)c1cccc(Nc2ncccn2)c1,18 +4308,O=C(NCCn1nc(C(F)(F)F)ccc1=O)Nc1ccccc1,13 +4309,O=C(NCCn1ncc2c(=O)n(Cc3ccccc3)cnc21)c1ccccc1C(F)(F)F,16 +4310,O=C(NCCn1ncc2c(N3CCCCCC3)ncnc21)C1CC(=O)N(c2ccccc2)C1,20 +4311,O=C(NCc1c(F)cccn1)c1coc(CCNCCc2nc3ccccc3[nH]2)n1,8 +4312,O=C(NCc1c[nH]c(=O)c2ccccc12)N1CCCCC1c1ccc(F)cc1,15 +4313,O=C(NCc1cc(C(F)(F)F)ccc1)c1nn2CCCCc2c1,8 +4314,O=C(NCc1cc(O)ccc1)Nc1nc(-c2ccncc2)cs1,13 +4315,O=C(NCc1cc2ccccc2[nH]1)c1cc(=O)[nH]cc1,21 +4316,O=C(NCc1ccc(-c2ccsc2)o1)c1ccc(Cl)s1,5 +4317,O=C(NCc1ccc(Cl)cc1)N1CCN(Cc2ccccc2)CC1,5 +4318,O=C(NCc1ccc(Cl)cc1)c1ccccc1C(=O)NCc1ccc(Cl)cc1,23 +4319,O=C(NCc1ccc(Cl)cc1)c1cn2CCOCc2n1,8 +4320,O=C(NCc1ccc(F)cc1)N1C2CCC1CC(n1cccn1)C2,16 +4321,O=C(NCc1ccc(F)cc1)c1ccc(-c2ccsc2)nc1,19 +4322,O=C(NCc1ccc(F)cc1)c1nnc(CN2CCOC3(CCC3)C2)s1,8 +4323,O=C(NCc1ccc(OC(F)(F)F)cc1)c1cc(N2CCOCC2)cnc1,29 +4324,O=C(NCc1ccc2c(c1)OCO2)N1CCCC(Oc2ncc(F)cn2)C1,8 +4325,O=C(NCc1ccc2c(c1)OCO2)c1cccc2ccccc12,5 +4326,O=C(NCc1cccc(C(F)(F)F)c1)c1cc2n(n1)CCCC2,8 +4327,O=C(NCc1cccc2ccccc12)N1CC(n2nccn2)C1,5 +4328,O=C(NCc1ccccc1)C1=Cc2c(ccc(Br)c2)OC=C1,10 +4329,O=C(NCc1ccccc1)C1=Cc2cc(Br)ccc2OC=C1,8 +4330,O=C(NCc1ccccc1)[C@@H]1CCCN1C(=O)C1CCCCC1,7 +4331,O=C(NCc1ccccc1-c1ccsc1)Nc1ccccc1,17 +4332,O=C(NCc1ccccc1C(F)(F)F)c1cn2c(n1)CCCC2,8 +4333,O=C(NCc1ccccc1CS(=O)(=O)N1CCOCC1)N1CCCC1c1ccc(F)cc1,16 +4334,O=C(NCc1ccccc1Cl)c1cc(C2CCOCC2)ncn1,5 +4335,O=C(NCc1ccccc1Cl)c1ncnc(C2CCOCC2)c1,5 +4336,O=C(NCc1ccccc1Cn1cncn1)Nc1c(-c2nccs2)[nH]nc1,13 +4337,O=C(NCc1ccccn1)Nc1nnc(-c2ccco2)o1,10 +4338,O=C(NCc1cccnc1)c1ccccc1C(=O)c1ccccc1,12 +4339,O=C(NCc1cccnc1-c1cccs1)Nc1ccccc1F,21 +4340,O=C(NCc1ccco1)N1CCCC(OCc2nc(C3CC3)no2)C1,5 +4341,O=C(NCc1ccco1)c1cccc(Nc2c(-c3ccccc3)nc3cnccn23)c1,25 +4342,O=C(NCc1cccs1)N1CCc2c(cc(Cl)s2)C1,5 +4343,O=C(NCc1cccs1)N1CCc2sc(Cl)cc2C1,10 +4344,O=C(NCc1nc(-c2ccccc2)no1)N1CCCCCC1,5 +4345,O=C(NCc1nc2c(cc1)CCCC2)C1CCN(C(=O)N2CCCC2)CC1,8 +4346,O=C(NCc1nc2ccccc2[nH]1)C1CC(=O)N(c2ccc(Cl)cc2)C1,23 +4347,O=C(NCc1nccnc1-c1cccs1)OCc1cccnc1,8 +4348,O=C(NCc1nnc2n1CCCC2)c1ccc2ccccc2n1,13 +4349,O=C(NCc1nnnn1-c1ccc(F)cc1)c1cc2ccccc2o1,23 +4350,O=C(NNC1=NC2(CCCC2)Cc2ccccc21)c1ccccc1,8 +4351,O=C(NO)c1cnc(NC2(c3ccccc3)CC2)nc1,10 +4352,O=C(NOCc1cnccc1)C1CCCc2c1[nH]nc2,10 +4353,O=C(NS(=O)(=O)CCc1cc(Cl)ccc1)C(F)(F)C1CCOCC1,5 +4354,O=C(NS(=O)(=O)Cc1cnccc1)C1CCC2CC2C1,16 +4355,O=C(NS(=O)(=O)N1CCCC1)c1ccc(F)c(Cl)c1,8 +4356,O=C(NS(=O)(=O)c1cc2c(cc1)CCCC2)C(F)(F)C1CCOCC1,6 +4357,O=C(NS(=O)(=O)c1cc2c(cc1)OCC2)C1CCN(C(=O)C2CC2)CC1,10 +4358,O=C(N[C@@H](Cc1ccc2ccccc2c1)C(=O)O)OCc1ccccc1,5 +4359,O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCCCC1)N1CCOCC1,5 +4360,O=C(N[C@@H]1C=C[C@H](CO)C1)c1c2ccncc2ccc1,18 +4361,O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1)[C@H]1Cc2ccccc2CN1,18 +4362,O=C(N[C@H]1CN2CCC1CC2)c1ccc(Cl)cc1,5 +4363,O=C(Nc1[nH]c(=O)ncc1I)c1ccccc1,16 +4364,O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1c(OP(=O)(O)O)ccc(Cl)c1,13 +4365,O=C(Nc1cc(Cl)cc(Cl)c1)Nc1cc(Cl)cc(Cl)c1,20 +4366,O=C(Nc1cc(Cl)ccc1)C1C2CCCCC21,14 +4367,O=C(Nc1cc(Cl)ccc1OCC1CCCO1)c1cccs1,8 +4368,O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1,45 +4369,O=C(Nc1cc2c(cc1)OCCO2)c1ccc(CNS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1,13 +4370,O=C(Nc1cc2c(cc1)c1ccccc1o2)c1ccc([N+](=O)[O-])o1,8 +4371,O=C(Nc1cc2c(cc1)ncs2)c1coc(C2CCOCC2)n1,13 +4372,O=C(Nc1cc2ccccc2nn1)N1C2CCC1CC(CCF)C2,8 +4373,O=C(Nc1ccc(-c2cc3ccccc3o2)cc1)c1ccco1,5 +4374,O=C(Nc1ccc(-c2nc3ccccc3s2)c(O)c1)c1cccnc1,10 +4375,O=C(Nc1ccc(-n2ccc(=O)[nH]2)cc1)N1CCCCCC1,8 +4376,O=C(Nc1ccc(Br)cc1)C1CCCN(c2ncc(-c3cc(F)ccc3)cn2)C1,5 +4377,O=C(Nc1ccc(Br)cn1)c1ccc2c(c1)OCCO2,8 +4378,O=C(Nc1ccc(C(=O)N2CCCCCC2)cc1)C1CCCCC1,19 +4379,O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2ccccc2)cc1,26 +4380,O=C(Nc1ccc(CN2CCCCC2)cc1)c1cccnc1Cl,8 +4381,O=C(Nc1ccc(CN2CCOCC2)cc1)c1cccc2c(Br)cccc12,4 +4382,O=C(Nc1ccc(Cl)c(Cl)c1)NC1CCS(=O)(=O)C1,21 +4383,O=C(Nc1ccc(Cl)cc1)Nc1ccccc1SCc1cc(=O)[nH]c(=O)[nH]1,10 +4384,O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccc(Br)cn1)c1ccco1,16 +4385,O=C(Nc1ccc(Cl)cn1)C(Cc1ccccc1)n1cnnn1,13 +4386,O=C(Nc1ccc(F)cc1)Nc1cc([N+](=O)[O-])c(Cl)cc1,17 +4387,O=C(Nc1ccc(N2CCCCS2(=O)=O)cc1)c1ccccc1C(F)(F)F,21 +4388,O=C(Nc1ccc(NC(=O)C2CCCCC2)cc1)C1CCCCC1,5 +4389,O=C(Nc1ccc(NCc2ccc(Cl)cc2)cc1)c1ccco1,13 +4390,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(-c2ccn[nH]2)c(N2CC[C@@H](O)C2)nc1,78 +4391,O=C(Nc1ccc2c(c1)N(C(=O)C1CC1)CCC2)c1ccc(Br)o1,20 +4392,O=C(Nc1ccc2nc(-c3ccccc3)oc2c1)c1ccccc1,11 +4393,O=C(Nc1cccc(-c2ccc3nncn3n2)c1)C1CCCC1,22 +4394,O=C(Nc1cccc(-c2ccn[nH]2)c1)c1ncnc2c1CCCC2,21 +4395,O=C(Nc1cccc(Cl)c1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1,18 +4396,O=C(Nc1cccc(Cl)c1N1CCCC1)c1cccnc1Cl,8 +4397,O=C(Nc1cccc2ncccc12)c1ccc(-n2cccn2)nc1,15 +4398,O=C(Nc1cccc2ncccc12)c1ncnc2c1CCCC2,8 +4399,O=C(Nc1ccccc1)Nc1cnn(CC2CCOCC2)c1,29 +4400,O=C(Nc1ccccc1)c1ccc(-c2nc3ccccc3o2)cc1,5 +4401,O=C(Nc1ccccc1)c1ccc2noc(-c3ccccc3)c2c1,18 +4402,O=C(Nc1ccccc1)c1sc2cc3c(cc2c1Cl)OCO3,5 +4403,O=C(Nc1ccccc1-c1nc2ccccc2[nH]1)C1CCCCC1,24 +4404,O=C(Nc1ccccc1-c1nc2ccccc2s1)c1ccco1,8 +4405,O=C(Nc1ccccc1C(=O)N1CCCCC1)c1cccs1,5 +4406,O=C(Nc1ccccc1C(=O)Nc1ccncc1)c1ccco1,16 +4407,O=C(Nc1ccccc1C(=O)O)c1ccco1,13 +4408,O=C(Nc1ccccc1C(F)(F)F)N1CCc2nc[nH]c2C1,25 +4409,O=C(Nc1ccccc1C(F)(F)F)N1CCn2cncc2C1,10 +4410,O=C(Nc1ccccc1Cl)C(c1ccccc1)n1cccc1,8 +4411,O=C(Nc1ccccc1Cl)N1CC(Oc2ccncc2)C1,5 +4412,O=C(Nc1ccccc1Cl)N1CCC(c2cc(=O)[nH]c(=O)[nH]2)C1,10 +4413,O=C(Nc1ccccc1F)c1cn2CCCCc2n1,8 +4414,O=C(Nc1ccccc1NC(=O)C1CCCCC1)C1CCCCC1,21 +4415,O=C(Nc1ccccc1O)c1cc(Oc2nccnc2)ccc1,13 +4416,O=C(Nc1cccn(CC(F)(F)F)c1=O)NC1CC1,5 +4417,O=C(Nc1ccncc1)N1CCC(=Cc2ccccc2F)CC1,13 +4418,O=C(Nc1cn(CC2CCCO2)nc1)NC(CN1CCCC1=O)c1ccccc1,16 +4419,O=C(Nc1cn(Cc2ccccc2)nn1)N1CCCCC1C(F)F,8 +4420,O=C(Nc1cn(Cc2ccccc2Cl)c(=O)cc1)C1CCS(=O)(=O)C1,13 +4421,O=C(Nc1cn(Cc2ccncc2)nc1)C1CCCN(C(=O)N2CCCC2)C1,18 +4422,O=C(Nc1cn(Cc2nnc3CCCCn32)nc1)c1ccnn1CC(F)F,21 +4423,O=C(Nc1cnc(-c2ccc(Cl)s2)nc1)N1CC2CC2(C(F)(F)F)C1,19 +4424,O=C(Nc1cnc(-n2nccn2)cc1)N1CCC(c2cnccc2)CC1,16 +4425,O=C(Nc1cnc(C(F)(F)F)cc1)N1CCS(=O)(=O)CC1,13 +4426,O=C(Nc1cnc(Cl)nc1)c1cc(F)c(F)cc1,11 +4427,O=C(Nc1cnc(N2CCCC2)nc1)c1cc(F)cc(F)c1,17 +4428,O=C(Nc1cnc(OC2CCCC2)cc1)N1CCC(N2CCCC2)C1,5 +4429,O=C(Nc1cncc(-c2nc3ccccc3o2)c1)c1cccc(Cl)c1,16 +4430,O=C(Nc1nc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)cs1)C1CC1,13 +4431,O=C(Nc1nc2c(Cl)cccc2s1)c1ccc[nH]c1=O,13 +4432,O=C(Nc1nc2c(s1)COc1ccccc1-2)c1ccccc1Cl,13 +4433,O=C(Nc1ncc(Cc2cc(F)ccc2)s1)N1CCOCC1,13 +4434,O=C(Nc1ncc(Cc2cccc3ccccc23)s1)C1CC1,12 +4435,O=C(Nc1ncc(Cl)cc1Cl)c1ccc2c(c1)OCO2,7 +4436,O=C(Nc1ncnc(-c2ccccc2)c1F)C1CCNCC1,6 +4437,O=C(Nc1nnccc1)N1CCC(=Cc2cc(Oc3ncc(C(F)(F)F)cc3)ccc2)CC1,8 +4438,O=C(Nc1noc(-c2ccccc2)c1)C1CCCOC1,5 +4439,O=C(O)/C(Cc1ccccc1[N+](=O)[O-])=N/Nc1nc(-c2cc(Cl)c(Cl)cc2)cs1,13 +4440,O=C(O)/C(Cc1ccccc1[N+](=O)[O-])=N\Nc1nc(-c2cc(Cl)c(Cl)cc2)cs1,25 +4441,O=C(O)/C=C/C(=O)O,3 +4442,O=C(O)/C=C\C(=O)O,4 +4443,O=C(O)C(c1ccccc1)n1cccn1,8 +4444,O=C(O)C(c1cscc1)N1CCN(S(=O)(=O)c2ccccc2)CC1,13 +4445,O=C(O)C1(O)CCc2ccccc2C1,8 +4446,O=C(O)C1(c2cc(C(F)(F)F)cc(F)c2)CC1,8 +4447,O=C(O)C1(c2cc(F)c(-c3cc(Cl)c(Cl)cc3)cc2)CC1,6 +4448,O=C(O)C1(c2cccs2)CCOCC1,5 +4449,O=C(O)C1=Cc2c(ccc(Cl)c2)OC1,6 +4450,O=C(O)C1C2CCC(C2)N1C(=O)NC1CCCCC1,21 +4451,O=C(O)C1CC(=O)N(c2ccccc2Br)C1,13 +4452,O=C(O)C1CC(=O)N(c2nccs2)C1,18 +4453,O=C(O)C1CC(O)(c2cc(Cl)ccc2)C1,8 +4454,O=C(O)C1CC(c2c(F)ccc(F)c2)=NO1,8 +4455,O=C(O)C1CC(c2cc(Br)ccc2)=NO1,5 +4456,O=C(O)C1CC2CCC1N2C(=O)c1cscc1,13 +4457,O=C(O)C1CC=CCC1C(=O)N1CCOCC1,10 +4458,O=C(O)C1CCC(N(Cc2ccccc2)Cc2ccccc2)CC1,8 +4459,O=C(O)C1CCC(NC(=O)C2CCCCCC2)C1,24 +4460,O=C(O)C1CCCCC1C(=O)Nc1ccc2c(c1)CCCC2,13 +4461,O=C(O)C1CCCCC1C(=O)Nc1cccc2c1CCCC2,21 +4462,O=C(O)C1CCCCC1n1cccn1,13 +4463,O=C(O)C1CCCCN1Cc1cn(Cc2ccccc2)nn1,10 +4464,O=C(O)C1CCCN(C(=O)NC2CCCC2)C1,26 +4465,O=C(O)C1CCCN1C(=O)NC1CCCCC1,16 +4466,O=C(O)C1CCCN1S(=O)(=O)c1c2c(Cl)cccc2ccc1,10 +4467,O=C(O)C1CCCN1c1c2ccsc2ncn1,16 +4468,O=C(O)C1CCN(C(=O)c2ccc(Oc3ccccc3)o2)CC1,10 +4469,O=C(O)C1CCN(C(=O)c2ncc(C(F)(F)F)cc2)C1,18 +4470,O=C(O)C1CCc2ncncc2C1,24 +4471,O=C(O)C1CN(Cc2ccccc2)CC1C(F)(F)F,16 +4472,O=C(O)C1COc2c1cc(Cl)cc2,5 +4473,O=C(O)C1CSC(Cc2ccccc2)C(=O)N1,16 +4474,O=C(O)C1Cc2c(ccc(Cl)c2)O1,8 +4475,O=C(O)C1c2ccccc2OCCN1C(=O)Cn1nccn1,5 +4476,O=C(O)CC(O)CC(=O)O,4 +4477,O=C(O)CC1C(=O)NCCN1Cc1cccc(C(F)(F)F)c1,17 +4478,O=C(O)CC1C(=O)NCCN1Cc1ccccc1C(F)(F)F,16 +4479,O=C(O)CC1CCC(c2ccc(NC(=O)c3nnc(Nc4cc(F)c(F)cc4)o3)cc2)CC1,12 +4480,O=C(O)CC1CCCCN1S(=O)(=O)c1ccc(Cl)cc1,5 +4481,O=C(O)CC1CCCN1C(=O)c1ccc2cc[nH]c2c1,10 +4482,O=C(O)CCC(=O)N1CCc2c(nc[nH]2)C1c1c2cc[nH]c2ccc1,10 +4483,O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21,39 +4484,O=C(O)CCN(C(=O)c1c2ccoc2ccn1)C1CCOCC1,13 +4485,O=C(O)CCN(Cc1ccc(Cl)cc1)C(=O)N1CCOCC1,12 +4486,O=C(O)CC[C@H](NC(=O)Cn1nnc2ccccc2c1=O)C(=O)O,10 +4487,O=C(O)CC[C@H](O)C(=O)O,5 +4488,O=C(O)CCc1c(O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1,10 +4489,O=C(O)CCc1c(OCc2cc3c(cc2)c(=O)[nH]o3)ccc(C(=O)c2c(O)cc(OC3CCCC3)cc2)c1,13 +4490,O=C(O)CCc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)ccc1,13 +4491,O=C(O)CCc1c2[nH]c3ccccc3c2ccn1,18 +4492,O=C(O)CCc1cnco1,5 +4493,O=C(O)CCc1nc2c(cccc2F)[nH]1,24 +4494,O=C(O)CCc1nc2c(nc(SCC(=O)Nc3cc(Cl)ccc3)[nH]c2=O)[nH]c1=O,15 +4495,O=C(O)CCn1ncc2c1CCCC2,14 +4496,O=C(O)CN1CCCNC1=O,18 +4497,O=C(O)CNC(=O)NC1CCCCC1,18 +4498,O=C(O)CNC(=O)c1cc(F)ccc1,5 +4499,O=C(O)CNC(=O)c1ccc(F)cc1,8 +4500,O=C(O)CNC(=O)c1ccc(NC(=O)CC2C=CCC2)cc1,13 +4501,O=C(O)CNC(=O)c1ccccc1C(F)(F)F,13 +4502,O=C(O)CNC(=O)c1ccccc1F,10 +4503,O=C(O)CNC(=O)c1cscn1,5 +4504,O=C(O)CNc1cccc(C(F)(F)F)c1,16 +4505,O=C(O)CNc1ccccc1C(F)(F)F,13 +4506,O=C(O)COc1ccccc1C(Nc1ccccn1)c1cc(Cl)c2cccnc2c1O,10 +4507,O=C(O)CS(=O)(=O)CCN1CCC(c2nc3ccccc3s2)CC1,5 +4508,O=C(O)CSCC(=O)NC1CCSC1=O,15 +4509,O=C(O)CSc1cccnc1Sc1ccc(Cl)cc1,10 +4510,O=C(O)CSc1nnc(-c2ccc3c(c2)OCO3)o1,13 +4511,O=C(O)C[C@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21,5 +4512,O=C(O)C[C@H]1CCc2c1[nH]c1c2cc(OCc2cc(C(F)(F)F)c(C3CCCC3)cc2)cc1,5 +4513,O=C(O)Cc1c(-c2ccccc2)[nH]nc1,9 +4514,O=C(O)Cc1c(/C=C/C(=O)O[C@H](Cc2ccc(O)c(O)c2)C(=O)O)ccc(O)c1O,8 +4515,O=C(O)Cc1cc(S(=O)(=O)N2CCC(C3CCCC3)C2)ccc1,10 +4516,O=C(O)Cc1ccc(-n2cccn2)cc1,13 +4517,O=C(O)Cc1ccc(Nc2nccc(Nc3cc(C(=O)O)c(O)cc3)n2)cc1,13 +4518,O=C(O)Cc1cn(-c2ccccc2)nc1,13 +4519,O=C(O)Cc1cnc[nH]1,5 +4520,O=C(O)Cc1coc2c1ccc(F)c2,5 +4521,O=C(O)Cc1nn(-c2ccc(F)cc2)cc1,8 +4522,O=C(O)Cc1nn(-c2ccccc2)cc1,8 +4523,O=C(O)Cc1nn(C2CCCC2)cc1,8 +4524,O=C(O)Cn1cc(Cl)cn1,5 +4525,O=C(O)Cn1ccc(-c2ccccc2)n1,13 +4526,O=C(O)Cn1cccn1,8 +4527,O=C(O)Cn1ccnc1,10 +4528,O=C(O)Cn1cncc1-c1ccccc1,16 +4529,O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(Cl)cc(Cl)cc2)N1,10 +4530,O=C(O)[C@H](CC(=O)N1C[C@H]2CCCC[C@H]2C1)Cc1ccccc1,22 +4531,O=C(O)[C@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(Br)cc1,9 +4532,O=C(O)[C@H]1CCCN1C(=O)C1SCCc2c1ccs2,16 +4533,O=C(O)[C@H]1CC[C@@H](C2CCN(C(=O)c3cnc4CCCn34)CC2)O1,10 +4534,O=C(O)c1c(-n2cccn2)nccc1,16 +4535,O=C(O)c1c(-n2ccnc2)nccc1,5 +4536,O=C(O)c1c(-n2cncn2)ccc(Cl)c1,16 +4537,O=C(O)c1c(C(F)(F)F)c2ccccc2nc1,16 +4538,O=C(O)c1c(C(F)(F)F)n(-c2cccc(NC(=O)C3CCCOC3)c2)nc1,18 +4539,O=C(O)c1c(C(F)(F)F)n(-c2ccccc2)nc1,5 +4540,O=C(O)c1c(C(F)(F)F)nc(C2CC2)s1,5 +4541,O=C(O)c1c(C(F)F)n(-c2c(Cl)cccn2)nc1,13 +4542,O=C(O)c1c(C(F)F)nc(C2CC2)o1,13 +4543,O=C(O)c1c(C2CCCCC2)[nH]nc1,8 +4544,O=C(O)c1c(CN2CCN(S(=O)(=O)c3ccccc3)CC2)ccs1,13 +4545,O=C(O)c1c(O)c(Br)cc(-c2ccccc2)c1,8 +4546,O=C(O)c1c(O)ccc(Nc2nc(Nc3ccccc3)ncc2)c1,2 +4547,O=C(O)c1c(S(=O)(=O)c2ccccc2)occ1,14 +4548,O=C(O)c1c2COCCn2c(-c2ccccc2)n1,15 +4549,O=C(O)c1c2c(nc3ccccc13)/C(=C\c1ccco1)CCC2,13 +4550,O=C(O)c1c2cccc(C(F)(F)F)c2cnc1,14 +4551,O=C(O)c1c2nc(C3CC3)cc(C(F)F)n2nc1,10 +4552,O=C(O)c1c[nH]c2c1ccc(Cl)c2,5 +4553,O=C(O)c1c[nH]c2cc(Br)c(Br)cc12,5 +4554,O=C(O)c1c[nH]c2cc(Br)ccc12,5 +4555,O=C(O)c1c[nH]c2ccncc2c1=O,21 +4556,O=C(O)c1c[nH]cc1-c1cc2c(cc1)OCCO2,13 +4557,O=C(O)c1cc(-n2cccn2)ncc1,16 +4558,O=C(O)c1cc(-n2ccnn2)ccc1,13 +4559,O=C(O)c1cc(-n2cncn2)ccc1,12 +4560,O=C(O)c1cc(=O)n(CC(F)F)cc1,13 +4561,O=C(O)c1cc(Br)nn1-c1c(Cl)cccn1,5 +4562,O=C(O)c1cc(Br)nn1-c1ncccc1Cl,5 +4563,O=C(O)c1cc(C2CC2)c(Cl)s1,4 +4564,O=C(O)c1cc(F)cc2c1CN(S(=O)(=O)N1CCc3ccccc3C1)CC2,8 +4565,O=C(O)c1cc(NC(=O)c2ccco2)ccc1,20 +4566,O=C(O)c1cc(NCc2ccc3c(c2)OCO3)ccc1Cl,8 +4567,O=C(O)c1cc(Nc2ccncc2)ccc1,11 +4568,O=C(O)c1cc(O)c(Br)cc1,5 +4569,O=C(O)c1cc(O)c2c(c1)[C@H]([C@@H]1c3cc(CO)cc(O)c3C(=O)c3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cccc31)c1cccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1C2=O,8 +4570,O=C(O)c1cc(O)c2c(c1)[C@H]([C@H]1c3cc(CO)cc(O)c3C(=O)c3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cccc31)c1cccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1C2=O,8 +4571,O=C(O)c1cc(O)c2cccc(O)c2c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,5 +4572,O=C(O)c1cc(O)c2ccoc2c1,4 +4573,O=C(O)c1cc(OC(F)F)ccc1,7 +4574,O=C(O)c1cc(Oc2c(F)cc(F)cc2)ncc1,15 +4575,O=C(O)c1cc(S(=O)(=O)N2CCc3ccccc32)cs1,8 +4576,O=C(O)c1cc(S(=O)(=O)N2Cc3ccccc3C2)cs1,5 +4577,O=C(O)c1cc2c(OC(F)F)cccc2[nH]1,8 +4578,O=C(O)c1cc2c(cc(Cl)cc2)[nH]1,5 +4579,O=C(O)c1cc2c(cc1)n(CCCc1ccccc1)c(NC(=O)c1ccccc1)n2,13 +4580,O=C(O)c1cc2c(cc1)nc1CCCn12,6 +4581,O=C(O)c1cc2c(ccc(Cl)c2)[nH]1,13 +4582,O=C(O)c1cc2c(ccc(N3CCN(S(=O)(=O)c4c(Cl)cccc4Cl)CC3)c2Cl)o1,13 +4583,O=C(O)c1cc2nc(Nc3cc(Cl)ccc3)c3ccncc3c2cc1,21 +4584,O=C(O)c1ccc(-c2c[nH]nc2)s1,10 +4585,O=C(O)c1ccc(-c2ccc(O)cc2)s1,10 +4586,O=C(O)c1ccc(-c2ccn[nH]2)s1,29 +4587,O=C(O)c1ccc(-c2ncn[nH]2)cc1,21 +4588,O=C(O)c1ccc(-c2ncno2)cc1,8 +4589,O=C(O)c1ccc(-n2ccnn2)cc1,13 +4590,O=C(O)c1ccc(-n2cncn2)cc1,8 +4591,O=C(O)c1ccc(-n2cnnc2)cc1,15 +4592,O=C(O)c1ccc(-n2nnnc2SC2CCOC2=O)cc1,13 +4593,O=C(O)c1ccc(CNC(=O)C2CC2c2ccc(F)cc2)s1,5 +4594,O=C(O)c1ccc(CNCc2ccc(-c3ccccc3F)o2)cc1,10 +4595,O=C(O)c1ccc(CSc2nc(-c3ccccc3)cc(N3CCN(c4ccccc4Cl)CC3)n2)cc1,12 +4596,O=C(O)c1ccc(Cn2cc(Cl)cn2)s1,5 +4597,O=C(O)c1ccc(Cn2ccnc2)cc1,8 +4598,O=C(O)c1ccc(NC(=O)C2CCN(C(=O)N3CCCC3)CC2)cc1,13 +4599,O=C(O)c1ccc(Nc2cnccc2)cc1,8 +4600,O=C(O)c1ccc(S(=O)(=O)C2CCC2)cc1,8 +4601,O=C(O)c1ccc2c(=O)[nH]ccc2n1,8 +4602,O=C(O)c1cccc(Cn2cccn2)c1,8 +4603,O=C(O)c1cccc(NC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2)C3=O)c1,17 +4604,O=C(O)c1cccc(Nc2c(-c3cccc(Cl)c3)nc3cnccn23)c1,25 +4605,O=C(O)c1ccccc1-n1ccnn1,13 +4606,O=C(O)c1ccccc1-n1cncn1,18 +4607,O=C(O)c1ccccc1Nc1c(C(=O)O)ccc(Cl)c1,13 +4608,O=C(O)c1ccccc1Nc1nc(Nc2cc(O)ccc2)ncc1,17 +4609,O=C(O)c1ccccc1OC(F)F,8 +4610,O=C(O)c1ccccc1OC1CCC1,10 +4611,O=C(O)c1cccn1Cc1ccccn1,16 +4612,O=C(O)c1cccn1Cc1ccncc1,18 +4613,O=C(O)c1cccn1Cc1cnccc1,8 +4614,O=C(O)c1ccnn1C(F)F,6 +4615,O=C(O)c1cn(-c2ccc(Cl)cc2)nn1,5 +4616,O=C(O)c1cn(-c2ccccc2)nn1,8 +4617,O=C(O)c1cn(-c2ccccn2)nc1,8 +4618,O=C(O)c1cn(-c2ccncc2)nc1,10 +4619,O=C(O)c1cn(C(F)F)nc1,5 +4620,O=C(O)c1cn(C2CC2)c2cc(Cl)c(F)cc2c1=O,8 +4621,O=C(O)c1cn(C2CCCCC2)nc1,8 +4622,O=C(O)c1cn(CC(=O)N2CCCC2)c2ccccc12,10 +4623,O=C(O)c1cn(CC2CCCCN2)cc1C(F)(F)F,8 +4624,O=C(O)c1cn2cc(C3CC3)nc2cc1,13 +4625,O=C(O)c1cnc(-n2cccn2)cc1,16 +4626,O=C(O)c1cnc(-n2ccnc2)cc1,9 +4627,O=C(O)c1cnc(C(=O)N[C@@H](c2cc(F)c(OC(F)(F)F)cc2)c2c(F)cccn2)cc1,16 +4628,O=C(O)c1cnc(NC2CC2)s1,8 +4629,O=C(O)c1cnc2ccccn2c1=O,10 +4630,O=C(O)c1cnn(-c2ccccc2)c1C(F)(F)F,8 +4631,O=C(O)c1cnnn1-c1ccccc1,13 +4632,O=C(O)c1cnnn1-c1ccccc1Cl,16 +4633,O=C(O)c1coc2cccc(O)c12,8 +4634,O=C(O)c1csc(NC2CC2)n1,8 +4635,O=C(O)c1n[nH]c(-c2cccs2)c1,16 +4636,O=C(O)c1n[nH]c(=O)c2ccccc12,8 +4637,O=C(O)c1n[nH]c(C2CCCCC2)c1,20 +4638,O=C(O)c1n[nH]c(CCNC(=O)C2CCSCC2)c1,13 +4639,O=C(O)c1n[nH]c(Cc2ccccc2)c1,18 +4640,O=C(O)c1nc(-n2cccn2)ccc1,10 +4641,O=C(O)c1nc(N2CCC(c3ccccc3)C2)ccc1,8 +4642,O=C(O)c1nc2c(cc1)NCCC2,13 +4643,O=C(O)c1nc2ccccc2nc1C1CC1,5 +4644,O=C(O)c1ncc(-n2ccnc2)cc1,8 +4645,O=C(O)c1nccc(-n2cccn2)c1,8 +4646,O=C(O)c1nccc(-n2ccnc2)c1,8 +4647,O=C(O)c1nn(-c2ccc(F)cc2F)c2c1C1CCC2C1,6 +4648,O=C(O)c1nn(-c2ccc(F)cc2F)c2c1[C@@H]1CC[C@H]2C1,5 +4649,O=C(O)c1nn(-c2ccccc2)cn1,6 +4650,O=C(O)c1nn(-c2ccccc2)nc1,9 +4651,O=C(O)c1nn(-c2ccncc2)cc1,5 +4652,O=C(O)c1nn(C(F)F)cc1,4 +4653,O=C(O)c1nn(C2CCCCC2)cc1,18 +4654,O=C(O)c1nn2CC3(CC3)Cc2c1,13 +4655,O=C(O)c1nn2c(C(F)F)cc(C3CC3)nc2c1,10 +4656,O=C(O)c1nnn(-c2ccc3c(c2)OCCO3)c1-c1ccccn1,5 +4657,O=C(O)c1noc(-c2cc3c(cc2)OCC3)c1,5 +4658,O=C(O/N=C1\c2ccccc2-c2nc3ccccc3nc12)c1ccco1,5 +4659,O=C(OC1C=C(CO)C2C(OC3OC(CO)C(O)C(O)C3O)OC=CC12O)c1ccc(O)cc1,5 +4660,O=C(OC1CCCC1)N1CCN(C2CC2)CC1Cc1ccccc1,8 +4661,O=C(OC1Cc2c(O)cc(O)cc2OC1c1cc(=O)c(O)c2c(O)c(O)cc(C3Oc4cc(O)cc(O)c4CC3OC(=O)c3cc(O)c(O)c(O)c3)c2c1)c1cc(O)c(O)c(O)c1,13 +4662,O=C(OC[C@@]1(O)CO[C@@H](O[C@H]2[C@H](Oc3ccc(O)cc3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H]1O)c1ccc(O)cc1,13 +4663,O=C(OC[C@H]1OC[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1,13 +4664,O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1,13 +4665,O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1,9 +4666,O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1O)c1cc(O)c(O)c(O)c1,10 +4667,O=C(OCc1ccccc1)[C@H]1CN(Cc2ccccc2)CCN1Cc1ccccc1,8 +4668,O=C(OCc1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1(O)C=CCCC1O,5 +4669,O=C(OCc1nc2ccccc2s1)c1cccc(Br)c1,5 +4670,O=C(ON1C(=O)CCC1=O)N1CCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1,15 +4671,O=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1,5 +4672,O=C(O[C@@H]1O[C@H](CO)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1,10 +4673,O=C(O[C@H]1[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@@]2(CO)O[C@@H]12)c1ccc(O)cc1,13 +4674,O=C(Oc1c2cccc(OC(=O)N3CCCCC3)c2ccc1)N1CCCCC1,5 +4675,O=C(Oc1cc([C@H]2Oc3cc(O)cc(O)c3C[C@H]2O)cc2c([C@H]3Oc4cc(O)cc(O)c4C[C@H]3O)cc(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2c1=O)c1cc(O)c(O)c(O)c1,16 +4676,O=C(Oc1cc([C@H]2Oc3cc(O)cc(O)c3C[C@H]2O)cc2c(c(OC(=O)c3cc(O)c(O)c(O)c3)c(O)cc2[C@H]2Oc3cc(O)cc(O)c3C[C@H]2O)c1=O)c1cc(O)c(O)c(O)c1,5 +4677,O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCC(C(O)(c2cc3c(cc2)OCO3)c2cc3c(cc2)OCO3)CC1,10 +4678,O=C([C@@H]1CCCN(c2nc3c(cc2)[nH]c(C2(n4cc(Cl)cn4)CC2)n3)C1)N1CCCC1,13 +4679,O=C(c1c(O)cc(O)cc1)N1CCCCC1Cc1ccccc1,10 +4680,O=C(c1c2CCCCc2no1)N1CC2CN(c3nccs3)CC2C1,8 +4681,O=C(c1c[nH]c(=O)n(Cc2ccccc2F)c1=O)N1CCN(c2ccccc2Cl)CC1,16 +4682,O=C(c1cc(-c2cccs2)[nH]n1)N1CC(Oc2cccnc2)C1,21 +4683,O=C(c1cc(=O)c(OCc2ccccc2)co1)N1CCN(c2cccc(Cl)c2)CC1,8 +4684,O=C(c1cc(C2CC2)[nH]n1)N1CC2CN(c3ncccn3)CC2C1,8 +4685,O=C(c1cc(C2CC2)ncn1)N1CCN(c2ncccn2)CC1,8 +4686,O=C(c1cc(C2CCOCC2)ncn1)N1CCN(C(c2ccccc2)c2ccccc2)CC1,5 +4687,O=C(c1cc(Cl)c(O)c(Cl)c1)N1CS(=O)(=O)c2ccccc21,8 +4688,O=C(c1cc(Nc2ncccn2)ccc1)N1CC(O)C1,5 +4689,O=C(c1cc(O)ccc1)c1c(O)cc(O)cc1O,5 +4690,O=C(c1cc2c(cc1)ncn2-c1ccc(Cl)cc1)N1CCCN(CC2CCCO2)CC1,8 +4691,O=C(c1cc2c(nn1)CCC2)N1CCN(c2ncccn2)CC1,8 +4692,O=C(c1cc2ccccc2c(=O)o1)N1CCCc2ccccc21,8 +4693,O=C(c1ccc(-c2ccccc2)[nH]1)N1CCC(Cc2ncc[nH]2)CC1,21 +4694,O=C(c1ccc(-c2ccccc2)cc1)N1CC2CC3CC2C1C3O,5 +4695,O=C(c1ccc(-n2nnc3c2nccc3)cc1)N(c1c(Cl)cccn1)[C@@H]1CCCNC1,8 +4696,O=C(c1ccc(=O)n(Cc2ccccc2Cl)c1)N1CCc2ccccc21,10 +4697,O=C(c1ccc(Br)cc1)N1CCc2ccccc2C1,5 +4698,O=C(c1ccc(Br)o1)N1CCC(COc2ccncc2Cl)CC1,5 +4699,O=C(c1ccc(C(F)(F)F)cc1)N1CCOC2CCCCC21,5 +4700,O=C(c1ccc(C(F)(F)F)nc1)N1CC(Cn2ccnc2)C1,15 +4701,O=C(c1ccc(C2CCCCC2)cc1)N1CCCC(n2ccnn2)C1,8 +4702,O=C(c1ccc(Cc2ccccc2)[nH]1)N1CCCCC1c1ncc[nH]1,26 +4703,O=C(c1ccc(Cn2cncn2)cc1)N1CCc2ccccc21,5 +4704,O=C(c1ccc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)N1CCCCCC1,13 +4705,O=C(c1ccc(Nc2nccc(-c3cc4ccccc4s3)n2)cc1)N1CCC(N2CCCC2)CC1,5 +4706,O=C(c1ccc(O)cc1)c1c(O)cc(O)cc1O,8 +4707,O=C(c1ccc2ccccc2n1)N1CCN(c2ccccc2)CC1,8 +4708,O=C(c1ccc2nc[nH]c2c1)N1CCC(Cn2nc3c(cc2=O)CCC3)CC1,19 +4709,O=C(c1ccc[nH]c1=O)N1CCCC(c2ccn[nH]2)C1,10 +4710,O=C(c1cccc(Cl)c1)N1CCC(N2CCc3ccccc32)CC1,5 +4711,O=C(c1cccc(Cl)c1)N1CCC2CN(c3ccccn3)CC21,8 +4712,O=C(c1cccc2ccccc12)N1CC(Nc2ncccn2)C1,8 +4713,O=C(c1cccc2ccccc12)N1CCN(C(=O)C2CC2c2cccs2)CC1,5 +4714,O=C(c1ccccc1Br)N1CCCc2ccccc21,8 +4715,O=C(c1ccccc1Br)N1CCc2ccccc2C1,5 +4716,O=C(c1ccccc1Cl)N1CCC2(CC1)Nc1cccnc1N=C2NC1CCCC1,18 +4717,O=C(c1ccccc1F)N1CCCCC1c1nncn1CC1CC1,8 +4718,O=C(c1ccccc1O)N1N=C(c2ccc(Cl)cc2)CC1(O)C(F)(F)F,8 +4719,O=C(c1ccco1)N1CCC(Oc2ccncc2Cl)CC1,5 +4720,O=C(c1cccs1)N1CCCN(C2CCSCC2)CC1,8 +4721,O=C(c1cccs1)N1CCN(C(=O)C2CC2c2cccs2)CC1,5 +4722,O=C(c1cccs1)N1CCN(c2nnc3ccccn23)CC1,8 +4723,O=C(c1ccnc(OC2CCOC2)c1)N1CCN(c2ccc(F)cc2)CC1,8 +4724,O=C(c1ccncc1)N1CCC(CNS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1,19 +4725,O=C(c1ccnn1C1CCCC1)N1CCC(c2c[nH]c3ccccc23)CC1,15 +4726,O=C(c1ccoc1)N1CCN(c2ccc(C(F)(F)F)nn2)CC1,11 +4727,O=C(c1ccsc1)N1C2CCC1CC(Oc1cccnc1)C2,8 +4728,O=C(c1ccsc1)N1CCCCC1CCN1CCOCC1,8 +4729,O=C(c1ccsc1)N1CCCn2cc(-c3ccccc3F)nc21,8 +4730,O=C(c1cn(-c2ncnc(Nc3ccccc3)c2)cn1)N1CCN(c2ncccn2)CC1,18 +4731,O=C(c1cn2nnnc2cc1)N1CCCC1Cc1ccccc1,5 +4732,O=C(c1cnc2ccccc2n1)N1CC2CN(c3nccc(C(F)(F)F)n3)CC2C1,8 +4733,O=C(c1cncc(F)c1)N1CCN(c2ncc(F)cn2)C(=O)C1,5 +4734,O=C(c1cncc2ccccc12)N1CCN(c2ccccc2)CC1,8 +4735,O=C(c1cnccn1)N1CCC(CCOc2ccccc2)CC1,8 +4736,O=C(c1cnncc1)N1CCC(Cc2ccccc2)C1,5 +4737,O=C(c1csc(-c2ccc(F)cc2)n1)N1CCN(C2CC2)C(=O)C1,5 +4738,O=C(c1n[nH]c2c1CCCC2)N1CC[C@@H](Nc2nc3c(cccc3F)o2)C1,25 +4739,O=C(c1n[nH]c2ccccc12)N1CCCC1c1nc(-c2cccc(C(F)(F)F)c2)no1,16 +4740,O=C(c1n[nH]nc1)N1CCN(c2ccc(F)cc2)CC1,13 +4741,O=C(c1ncc2[nH]cnc(=O)c2c1)N1CCN(C2CC2)C(=O)C1,15 +4742,O=C(c1nn2cc(Br)cnc2n1)N1CCOCC12CCOC2,5 +4743,O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)CS(=O)(=O)C/C1=C\c1ccc([N+](=O)[O-])cc1,8 +4744,O=C1C(=O)N(CC2CCCO2)C(c2ccc(O)cc2)C1=C(O)c1ccc(Cl)cc1,13 +4745,O=C1C(N2CCOCC2)=CCCN1c1ccc(I)cc1,24 +4746,O=C1C=CC(=O)C(c2c(Cl)ccc(Cl)c2)=C1,5 +4747,O=C1CC(Cc2ccc(C(=O)N3CCC[C@@H]3CO)cc2)C(=O)N1,10 +4748,O=C1CC(N2CCc3ccccc32)C(=O)N1c1cc(Cl)cc(Cl)c1,5 +4749,O=C1CC(NCCc2ccccc2Cl)C(=O)N1c1ccccc1,5 +4750,O=C1CC(c2cc(-c3c4oc(-c5ccc(O)cc5)cc(=O)c4c(O)cc3O)c(O)cc2)Oc2cc(O)cc(O)c12,19 +4751,O=C1CC2(CN(c3c4cnn(-c5ccccc5)c4ncn3)C2)NCCN1,8 +4752,O=C1CCC(C(=O)O)N(C(=O)OCc2ccccc2)C1,8 +4753,O=C1CCC(NC(=O)c2conc2C2CC2)C(=O)N1,10 +4754,O=C1CCC(c2noc(-c3c4[nH]c(=O)[nH]c4cc(Br)c3)n2)CN1,10 +4755,O=C1CCCCN1c1cccc(NC(=O)C2(C(=O)O)CC2)c1,16 +4756,O=C1CCC[C@H](C(=O)Nc2cn(CC(F)(F)F)nc2)N1,23 +4757,O=C1CCN(C(=O)c2ccc(C(=O)Nc3ccccc3)cc2)CCN1,18 +4758,O=C1CCc2c(ccc(S(=O)(=O)NC(=O)Cc3ccc(Br)cc3)c2)N1,5 +4759,O=C1CCc2cc(C(=O)NCC3(N4CCOCC4)CCCCC3)c(F)cc2N1,8 +4760,O=C1CN(C(=O)[C@@H]2C[C@H]3CC[C@@H]2O3)c2ccccc2N1,5 +4761,O=C1CN(C2CN(C(=O)CCc3ccc(C(F)(F)F)cc3)C2)CCN1,8 +4762,O=C1CN(C2CN(C(=O)CSCc3ccccc3)C2)CCN1,5 +4763,O=C1CN(c2c3cccnc3ncn2)CCN1c1cc(C(F)(F)F)ncc1,21 +4764,O=C1CN(c2ccccc2)S(=O)(=O)N1,8 +4765,O=C1CN(c2nccn3nccc23)CCN1Cc1ccccc1,13 +4766,O=C1CN(c2nnc(C3CC3)s2)CCN1Cc1ccccc1,8 +4767,O=C1CNC[C@@H]2c3ccccc3CCN12,5 +4768,O=C1CSC(c2ccc3ccccc3n2)N1c1ccc(F)cc1,8 +4769,O=C1C[C@]23C=CCN4CCC5c6cc7c(cc6N1[C@@]5(CC2)C43)OCO7,6 +4770,O=C1NC(=O)C(c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)N1,10 +4771,O=C1NC(=O)c2c1c1c3ccccc3[nH]c1c1[nH]c3ccccc3c21,9 +4772,O=C1NC(=S)S/C1=C/c1ccccc1[N+](=O)[O-],4 +4773,O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1COP(=O)(O)O,13 +4774,O=C1NCCCC1N1CCN(c2nsc3ccccc23)CC1,8 +4775,O=C1NCCCN(CCC(=O)N2CCOc3ccccc32)C1Cc1ccccc1,8 +4776,O=C1NCCN1C(=O)NCC(O)(c1ccccc1)C1CCOCC1,15 +4777,O=C1NCCSc2c1sc1c2cc(O)cc1,5 +4778,O=C1NCCc2c1cc(NC(=O)N1CCN(c3c(F)cccn3)CC1)cc2,5 +4779,O=C1Nc2c(cc(Br)cc2)/C1=C/c1cc(O)c(O)c(Br)c1,5 +4780,O=C1OC(C(O)CO)C(O)C1O,10 +4781,O=C1OC2(c3cc(I)c(O)c(I)c3Oc3c(I)c(O)c(I)cc32)c2c1c(Cl)c(Cl)c(Cl)c2Cl,9 +4782,O=C1OCCN1C1CCN(c2cccc(C(F)(F)F)n2)C1,5 +4783,O=C1O[C@H](CO)[C@@H](O)[C@H]1O,14 +4784,O=C1O[C@H]([C@@H](O)CO)[C@H](O)[C@@H]1O,13 +4785,O=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3SCc3c2ccc(F)c3F)[C@@H]2COCCN12,26 +4786,O=C1c2c(O)cc(O)cc2O[C@@H](c2ccc(O)cc2)[C@@H]1c1c2oc(-c3ccc(O)cc3)cc(=O)c2c(O)cc1O,16 +4787,O=C1c2c(O)cc(O)cc2O[C@H](c2c(O)cccc2O)[C@H]1O,5 +4788,O=C1c2c(O)cc(O)cc2O[C@H](c2cc(O)c(O)cc2)[C@H]1O,12 +4789,O=C1c2c(cc(O)cc2)O[C@H](c2cc(O)c(O)c(O)c2)[C@H]1O,5 +4790,O=C1c2c(cc3c(=O)n(CCc4cc(F)ccc4)nnc3c2)OCN1C1CC1,5 +4791,O=C1c2c(cccc2O)C(c2c(O)c3c(cc2)C(O)(C2OC(CO)C(O)C(O)C2O)c2c(C3=O)c(O)cc(CO)c2)(C2OC(CO)C(O)C(O)C2O)c2c1c(O)cc(CO)c2,13 +4792,O=C1c2ccccc2C(=O)N1CSc1ccc(Cl)nn1,5 +4793,O=C1c2ccccc2C(=O)c2c(O)c(CO)c(O[C@@H]3O[C@H](CO[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc12,13 +4794,O=C1c2ncccc2-c2c1nccc2,5 +4795,O=Cc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1,20 +4796,O=Cc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,9 +4797,O=Cc1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,13 +4798,O=Nc1c(O)[nH]c2c(Cl)c(Cl)ccc12,5 +4799,O=S(=O)(C1CC1)N1CCCN(Cc2cccc3ccccc23)CC1,8 +4800,O=S(=O)(C1CCCCC1)N1CCC(N2CCOCC2)CC1,8 +4801,O=S(=O)(CC1CC2(CC2)C1)NCc1ccccc1-n1ccnc1,13 +4802,O=S(=O)(CCC1CCOC1)NC1CCCC12CCOCC2,10 +4803,O=S(=O)(CCCN1CCOCC1)N[C@H]1CCCc2c1cc(F)cc2,8 +4804,O=S(=O)(Cc1cc(F)ccc1F)Nc1cnn(CC2CCCCO2)c1,16 +4805,O=S(=O)(Cc1ccc(F)cc1)N1CCCC(Oc2ncc(Br)cn2)C1,5 +4806,O=S(=O)(Cc1ccccc1)NCC1CCCN1c1nccs1,5 +4807,O=S(=O)(NC1CCCN(Cc2c(F)cccc2Cl)C1)C1CC1,8 +4808,O=S(=O)(NC1CCN(CC2CCOCC2)CC1)C1CC1,8 +4809,O=S(=O)(NC1CN(C2CCOCC2)C1)c1ccccc1Cl,8 +4810,O=S(=O)(NCC(O)C1CCCCC1)c1ccccc1Cl,5 +4811,O=S(=O)(NCC(c1ccsc1)n1cccn1)c1ccccc1Cl,5 +4812,O=S(=O)(NCC1(N2CCOCC2)CCC1)c1ccccc1Cl,8 +4813,O=S(=O)(NC[C@H](O)Cc1ccccc1)c1ccc(Cl)s1,13 +4814,O=S(=O)(NCc1ccco1)c1ccc(Cl)c(-c2nnc(-c3ccccc3)o2)c1,21 +4815,O=S(=O)(N[C@@H]1CCC[C@H](N2c3ccccc3Oc3ccccc32)[C@H]1O)c1ccc(OC(F)(F)F)cc1,14 +4816,O=S(=O)(N[C@H]1CCC[C@@H](N2c3ccccc3Oc3ccccc32)[C@@H]1O)c1ccc(OC(F)(F)F)cc1,18 +4817,O=S(=O)(Nc1cc(-c2cocc2)no1)c1cc2c(cc1)CCC2,13 +4818,O=S(=O)(Nc1cc(O)c(Cl)cc1Cl)N1CCOCC1,8 +4819,O=S(=O)(Nc1ccc(Cn2cncn2)cc1)c1cc(F)cc(F)c1,12 +4820,O=S(=O)(Nc1ccccc1-c1csc(-c2ccccc2F)n1)c1cccnc1,16 +4821,O=S(=O)(Nc1ccccn1)c1ccc(-n2cccn2)cc1,16 +4822,O=S(=O)(Nc1cccn2ncnc12)c1ccc(Cl)cc1,13 +4823,O=S(=O)(Nc1cccn2ncnc12)c1ccccc1Cl,16 +4824,O=S(=O)(O)CCN1CCOCC1,23 +4825,O=S(=O)(O)Oc1c[nH]c2ccccc12,5 +4826,O=S(=O)(c1c(O)cc(O)cc1)N1Cc2c(C1)c(O)cc(O)c2,5 +4827,O=S(=O)(c1cc(-c2cc(C(F)(F)F)on2)cs1)N1CCN(C2CCCCC2)CC1,8 +4828,O=S(=O)(c1cc2c(cc1)OCCCO2)N1CCC(c2cscc2)C1,5 +4829,O=S(=O)(c1ccc(Br)s1)N1CCNCC1,8 +4830,O=S(=O)(c1ccc(C2CCCCC2)cc1)N(CCO)CCO,8 +4831,O=S(=O)(c1ccc2c(c1)OCCO2)N1CC(n2ccnn2)C1,5 +4832,O=S(=O)(c1ccc2nncn2c1)N(Cc1ccccc1)c1cccc(F)c1,13 +4833,O=S(=O)(c1cccc(-c2ccccc2)c1)N1CCCn2ncnc12,8 +4834,O=S(=O)(c1cccc(C(F)(F)F)c1)c1ccc(O)cn1,13 +4835,O=S(=O)(c1cccc(C(F)(F)F)c1)c1ncc(O)cc1,8 +4836,O=S(=O)(c1cccc(C(F)F)c1)N1CCN(c2ncn[nH]2)CC1,26 +4837,O=S(=O)(c1cccc(Cl)c1)N1CCCN(C2CCOC2)CC1,8 +4838,O=S(=O)(c1cccc(F)c1)N1CCn2cccc2C1c1ccccc1F,5 +4839,O=S(=O)(c1ccccc1)C1CCN(S(=O)(=O)C2CC2)C1,5 +4840,O=S(=O)(c1cnc(-c2ccccc2)s1)N1CCCC(N2CCCC2)CC1,8 +4841,O=S1(=O)C[C@H](NCCc2c[nH]c3ccccc23)[C@@H](S(=O)(=O)c2cccs2)C1,11 +4842,O=[N+]([O-])NC1=NCCN1Cc1cnc(Cl)cc1,10 +4843,O=[N+]([O-])c1c2cccnc2c(O)cc1,20 +4844,O=[N+]([O-])c1cc([N+](=O)[O-])c(S(=O)(=O)N2CCN(c3c4ccc(Cl)cc4ncc3)CC2)cc1,13 +4845,O=c1[nH]c(-c2ncccn2)nc2c1sc(-c1c(Cl)cc(Cl)cc1)c2,5 +4846,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1/C=C/Br,28 +4847,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1Br,5 +4848,O=c1[nH]c(C2CCOCC2)nc2c1sc(-c1ccc(F)cc1)c2,10 +4849,O=c1[nH]c(Cc2ccccc2)nc2scc(-c3ccccc3)c12,14 +4850,O=c1[nH]c2c(Cc3c-2ccc(S(=O)(=O)NCCCN2CCOCC2)c3)c2ccccc12,16 +4851,O=c1[nH]c2c(cc(S(=O)(=O)N3CCN(c4nnccc4)CC3)cc2)[nH]1,16 +4852,O=c1[nH]c2c(nccc2)n1C1CCCN(CC2CC2)C1,8 +4853,O=c1[nH]c2ccccc2c(=O)n1CCSc1ncccn1,10 +4854,O=c1[nH]ccc2nc(-c3ccc(CN4CCC(c5nc(-c6ccccn6)n[nH]5)CC4)cc3)c(-c3ccccc3)cc12,5 +4855,O=c1[nH]n(CC2COC3(CCCCC3)O2)c(=O)c2ccccc12,23 +4856,O=c1c(-c2ccc(O)cc2)coc2c(C3OC(CO)C(O)C(OC4OCC(O)C(O)C4O)C3O)c(O)cc(O)c12,13 +4857,O=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@H](CO[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12,21 +4858,O=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@H](CO[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12,21 +4859,O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,13 +4860,O=c1c(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)coc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12,16 +4861,O=c1c(N=Nc2ccc(S(=O)(=O)O)cc2)c(-c2ccc([N+](=O)[O-])cc2)[nH]n1-c1ccccc1,8 +4862,O=c1c(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,10 +4863,O=c1c(O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,10 +4864,O=c1c(O[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,13 +4865,O=c1c(O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,13 +4866,O=c1c2c(O)cc(O)cc2oc2c(O)ccc(O)c12,6 +4867,O=c1c2c(nc(Nc3ccccc3)s2)nc2SCCCn21,10 +4868,O=c1c2c(ncn1CC(O)c1ccc(OC(F)(F)F)cc1)n(-c1ccccc1)nn2,18 +4869,O=c1c2c3c(sc2ncn1Cc1ccc(F)cc1)CCCC3,8 +4870,O=c1c2cc(-c3cccs3)nn2ccn1CC1CCCOC1,5 +4871,O=c1c2cc(F)c(F)cc2nc(SCc2nc(Cc3cc(F)ccc3)no2)n1C1CC1,5 +4872,O=c1c2cc(O)c(O)cc2oc2cc(O)cc(O)c12,12 +4873,O=c1c2ccc(F)cc2ncn1CC1CCN(C2CCCC2)CC1,8 +4874,O=c1c2ccccc2[se]n1-c1ccccc1,5 +4875,O=c1c2ccccc2nc2C(O)CCn21,13 +4876,O=c1c2ccccc2nc2n1CC[C@@H]2O,13 +4877,O=c1c2ccccc2oc2nc(-c3ccccc3F)n(CCc3ccccc3)c(=O)c12,9 +4878,O=c1c2ncccc2n(Cc2ccccc2F)c(=O)n1CCc1ccccc1,8 +4879,O=c1c2sc(Nc3ccccc3)nc2nc2n1CCCS2,11 +4880,O=c1cc(-c2ccc(O)cc2)oc2c(C3OC(CO)C(O)C(O)C3O)c(O)c(C3OCC(O)C(O)C3O)c(O)c12,13 +4881,O=c1cc(-c2ccc(O)cc2)oc2c(C3OCC(O)C(O)C3O)c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12,13 +4882,O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12,16 +4883,O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12,10 +4884,O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c(O)c12,16 +4885,O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c12,6 +4886,O=c1cc(-c2ccc(O)cc2)oc2c1c(O)c([C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O)c(O)c2,13 +4887,O=c1cc(-c2ccc(O)cc2)oc2cc(OC3OC(CO)C(O)C(O)C3OC3OCC(O)(CO)C3O)cc(O)c12,18 +4888,O=c1cc(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)cc(O)c12,19 +4889,O=c1cc(-c2ccccc2)oc2c(C3OC(CO)C(O)C(O)C3O)c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12,10 +4890,O=c1cc(-c2ccccc2)oc2c(C3OCC(O)C(O)C3O)c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12,14 +4891,O=c1cc(-c2ccccc2)oc2c([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12,16 +4892,O=c1cc(-c2ccccc2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c12,16 +4893,O=c1cc(-c2ccccc2)oc2cc(O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,16 +4894,O=c1cc(C(F)F)[nH]c(N2CCNCC2)n1,14 +4895,O=c1cc(CO)oc(CN2CCC(c3noc4c3ccc(F)c4)CC2)c1O,21 +4896,O=c1cc(CSCc2cccc(C(F)(F)F)c2)[nH]c(=O)[nH]1,13 +4897,O=c1cc(Nc2cc(Cl)cc(Cl)c2)c2ccccc2o1,23 +4898,O=c1cc(O)c2ccc(O)cc2o1,10 +4899,O=c1cc(O)cc(/C=C/c2cc(O)c(O)cc2)o1,10 +4900,O=c1ccc(-c2ccc3c(c2)OCO3)nn1Cc1cccnc1,8 +4901,O=c1ccc(-c2ccncc2)nn1C1CN(c2ncc(Cl)cn2)C1,8 +4902,O=c1ccc(C2CC2)nn1C1CCC(Nc2ncc(Br)cn2)CC1,5 +4903,O=c1ccc(C2CC2)nn1CC1CCN(C2CCCC2)CC1,8 +4904,O=c1ccc2c(O)cc(O)cc2o1,8 +4905,O=c1ccc2c(cc3occc3c2O)o1,5 +4906,O=c1ccc2cc(O)c(O)cc2o1,13 +4907,O=c1ccc2ccc(O)c(O)c2o1,13 +4908,O=c1cccc2[C@H]3CNC[C@H](C3)Cn21,13 +4909,O=c1ccoc2cc(O)cc(O)c12,5 +4910,O=c1nc(SCc2c(F)cccc2Cl)c2c(n1Cc1ccccn1)CCC2,8 +4911,OB(O)c1cnc(Br)cc1,17 +4912,OC(CC(Nc1ccccc1)c1ccccc1)c1ccccc1,13 +4913,OC(CCN1CCCCC1)(c1ccccc1)C1CC2C=CC1C2,16 +4914,OC(CNCc1cc2ccccc2nc1N1CCCCC1)CN1CCCC1,8 +4915,OC(c1c2cc(Cl)cc(Cl)c2nc(C23CC4CC(CC(C4)C2)C3)c1)C1CCCCN1,13 +4916,OC(c1ccccc1)(c1ccccc1)C1CCNCC1,10 +4917,OC(c1ccccc1)(c1ccccc1)[C@@H]1CCCN1,16 +4918,OC(c1ccccc1)(c1ccccc1)[C@H]1CCCN1,16 +4919,OC(c1ccccc1)C(NCc1ccccc1)c1ccccc1,13 +4920,OC1(CC#CCN2CCOCC2)c2ccccc2-c2ccccc21,21 +4921,OC1(c2ccc(Cl)cc2)CCN(Cc2c[nH]c3ccccc23)CC1,8 +4922,OC1CC2CCC(C1)N2Cc1ccc(OC(F)(F)F)cc1,13 +4923,OC1C[C@H]2CC[C@@H](C1)N2,5 +4924,OC1c2c3c(cccc3ccc2)C1(Cc1cnccc1)Cc1cnccc1,12 +4925,OC1c2ccccc2CC1n1cc(CN2CCOCC2)nn1,8 +4926,OCC1=C[C@@H](O)[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12,9 +4927,OCC1OC(n2cnc3c(Cl)ncnc32)CC1O,10 +4928,OC[C@@]1(O)CO[C@@H](OC[C@H]2O[C@@H](OCCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O,10 +4929,OC[C@@]1(O)CO[C@H](OC[C@H]2O[C@@H](OC(CCCCc3ccc(O)cc3)CCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O,18 +4930,OC[C@H]1O[C@@H](OC(CCCCc2ccc(O)cc2)CCc2ccc(O)cc2)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@@H]1O,17 +4931,OC[C@H]1O[C@@H](OCCc2ccc(O)cc2)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@@H]1O,15 +4932,OC[C@H]1O[C@@H](OCCc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O,5 +4933,OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OCc3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,13 +4934,OC[C@H]1O[C@@H](Oc2c[nH]c3ccccc23)[C@H](O)[C@@H](O)[C@@H]1O,5 +4935,OC[C@H]1O[C@@H](Oc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O,5 +4936,OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCOC4)ncnc32)[C@H](O)[C@@H]1O,10 +4937,OC[C@H]1O[C@@H](n2cnc3c(N[C@H]4CCC[C@@H]4O)ncnc32)[C@H](O)[C@@H]1O,10 +4938,OC[C@H]1O[C@@H](n2cnc3c2[nH]cnc3=S)[C@H](O)[C@@H]1O,10 +4939,OCc1cn(CCOc2c(Cl)cccc2Cl)nn1,5 +4940,O[C@H]1CC(Cn2cccn2)C[C@@H]1Nc1nccc(-n2ccnc2)n1,13 +4941,Oc1c(-c2c(-c3ccco3)[nH]nc2)cc(OCc2ccccc2)cc1,5 +4942,Oc1c(F)cc(-c2c(-c3ccc(N4CCOCC4)cc3)ccnc2)cc1F,14 +4943,Oc1c(O)cc(Cl)cc1,8 +4944,Oc1cc2c(c(O)c1)-c1c(O)cc(cc1O)CCCC=CCCCCCCCCC2,7 +4945,Oc1cc2c(cc1)[C@@H](c1ccc(OCCN3CCCC3)cc1)[C@@H](c1ccccc1)CC2,15 +4946,Oc1ccccc1NCc1ccccn1,15 +4947,S=C(NCc1ccco1)Nc1ccc(-c2ccccc2)cc1,17 +4948,S=C(NCc1ccncc1)Nc1ccc(Cl)cc1Cl,21 +4949,S=c1[nH]cc(-c2ccccc2)n1Cc1ccco1,5 +4950,S=c1nc(-c2ccc(Br)cc2)oc2c1CCCC2,4 +4951,SC(=NCCc1ccccn1)Nc1ncc(Br)cc1,5 +4952,SC(=NCc1cccnc1)Nc1ccc(Cl)c(Cl)c1,20 +4953,c1cc(-c2nc(Cn3cnc4ccccc43)no2)c2[nH]ccc2c1,15 +4954,c1cc(N2CCN(c3nccs3)CC2)nc(N2CCCC2)n1,6 +4955,c1cc(OC2CCN(Cc3n[nH]c4c3COCC4)C2)cnc1,8 +4956,c1cc(OCC2CCCN(c3ccc4nncn4n3)C2)ccn1,8 +4957,c1ccc(-c2cc(-c3cccs3)cc(-c3ccccn3)n2)nc1,5 +4958,c1ccc(-c2ccnc3nc(CCc4c[nH]c5ccccc45)nn23)nc1,8 +4959,c1ccc(-c2cnc(NC3CCN(C4CC4)CC3)cn2)cc1,8 +4960,c1ccc(-c2csc(CCNc3ccc4nnnn4n3)n2)cc1,24 +4961,c1ccc(-c2nnc3sc(Cc4cc5c(cc4)CCCC5)nn23)nc1,5 +4962,c1ccc(-c2nnc3sc(Cc4ccc5c(c4)CCCC5)nn23)nc1,8 +4963,c1ccc(-c2noc(N3CCN(c4ccccn4)CC3)n2)cc1,8 +4964,c1ccc(-n2ncc3c(N4CCC(c5ccccn5)C4)ncnc32)cc1,5 +4965,c1ccc(-n2ncnc2CN2CCOC3(CCOC3)C2)cc1,8 +4966,c1ccc(C2(c3nc(-c4ncncc4)no3)CCNCC2)cc1,5 +4967,c1ccc(C2=Nn3c(CN4CCc5ccccc54)nnc3SC2)cc1,10 +4968,c1ccc(CC2CCN(c3nnnn3-c3ccccc3)CC2)cc1,8 +4969,c1ccc(CCN2CCN(c3ncnc(-n4ccnc4)c3)CC2)cc1,8 +4970,c1ccc(CN2CC3(CCCN3)C2)cc1,5 +4971,c1ccc(CN2CC3CCC(C2)C32OCCO2)cc1,8 +4972,c1ccc(CNCc2ccc(CN3CCCNCCNCCCNCC3)cc2)nc1,8 +4973,c1ccc(Cn2nnc3c(N4CCCc5ccccc54)ncnc32)cc1,8 +4974,c1ccc(N2CC3CN(c4cc(C5CC5)ncn4)CC3C2)cc1,8 +4975,c1ccc(N2CCN(C3CCN(CC4CCCO4)CC3)CC2)cc1,8 +4976,c1ccc(N2CCN(c3c4c(nc5ncnn35)CCCC4)CC2)cc1,6 +4977,c1ccc(OCCNCc2ccc(OCc3cccs3)cc2)nc1,8 +4978,c1ccc2c(-c3nn4c(CN5CCOCC5)nnc4s3)c[nH]c2c1,13 +4979,c1ccc2c(N3CCN(c4ccnc(C5CC5)n4)CC3)nsc2c1,6 +4980,c1ccc2c(N3CCN(c4ncnc5c4CCC5)CC3)nsc2c1,10 +4981,c1ccc2c(c1)CSc1ccccc1C2CNC1=NCCN1,9 +4982,c1ccc2c(c1)ccc1nnc(SCCN3CCOCC3)n12,8 +4983,c1ccc2nc(N3CCN(c4nsc5ccccc45)CC3)cnc2c1,8 +4984,c1ccc2oc(C3CCCN(c4nc5ccccc5o4)C3)nc2c1,8 +4985,c1ccc2oc(N3CCN(Cc4nnc5n4CCC5)CC3)nc2c1,5 +4986,c1cn(-c2nccc(-c3noc([C@]45CNC[C@H]4COC5)n3)c2)nc1,8 +4987,c1cn2nc(OCC3CCN(c4ccn5nccc5n4)CC3)ccc2n1,8 +4988,c1cnc(N2CC3CN(c4nc5ccccc5o4)CC3C2)nc1,8 +4989,c1cnc(N2CCN(c3cc(-n4ccnc4)ncn3)CC2)nc1,8 +4990,c1cnc2c(c1)COC21CCNCC1,8 +4991,c1cnc2nc(C3CCN(Cc4cc(C5CC5)on4)CC3)ccc2c1,14 +4992,c1cnc2nc(C3CCN(c4nc5cnccc5s4)CC3)ccc2c1,8 +4993,c1cnc2nc(C3CCN(c4nccc5occc45)CC3)ccc2c1,8 +4994,c1cnc2nc(C3CCN(c4nnc(C5CC5)s4)CC3)ccc2c1,13 +4995,c1coc(-c2ncn[nH]2)c1,8 +4996,c1coc(-c2nnc3sc(-c4c[nH]c5ccccc45)nn23)c1,8 +4997,c1coc(Cn2ccnc2SCc2n[nH]c3c2CCCC3)c1,8 +4998,c1csc(-c2nn3c(CN4CCCCCC4)nnc3s2)c1,8 +4999,c1csc(-c2nnc3sc(-c4cc5ccccc5o4)nn23)c1,5 +5000,c1csc(COc2ccc(CNCCN3CCOCC3)cc2)c1,8 +5001,c1nc(N2CCC(CCN3CCOCC3)CC2)c2cn[nH]c2n1,8 diff --git a/split_A_full_msnlib/test_molecules_voting.csv.gz b/split_A_full_msnlib/test_molecules_voting.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..f683a1fe3def90830b95e6b89f9fe33800dede28 --- /dev/null +++ b/split_A_full_msnlib/test_molecules_voting.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:72ae163ce88b15d89fb1d556fbb8a698d001dd1e923df11399df13dfddec3db2 +size 72880 diff --git a/split_A_full_msnlib/test_molecules_voting_canonical_view.csv b/split_A_full_msnlib/test_molecules_voting_canonical_view.csv new file mode 100644 index 0000000000000000000000000000000000000000..4b3f1c4b47e9f0cde4f304d19fc4bf831b4d8e9e --- /dev/null +++ b/split_A_full_msnlib/test_molecules_voting_canonical_view.csv @@ -0,0 +1,4889 @@ +group_id,canonical_isomeric_smiles,n_spectra +0,Brc1ccc2ncnc(N3CC(Cn4ccnc4)C3)c2c1,8 +1,Brc1cnc(N2CCC(c3ccsc3)CC2)nc1,5 +2,Brc1cnn(CC2CN(c3nc(C4CC4)ns3)C2)c1,8 +3,C#CC(C)(C)N1CNC(=S)NC1,13 +4,C#CC(F)(F)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(-c4c(C)cc(C)cc4C)cc3)C[C@@]21C,8 +5,C#CCOCCOCCOCC(=O)OC(C)(C)C,9 +6,C#CCOc1c(I)cc(CNc2ccc(F)cc2)cc1OCC,10 +7,C#C[C@@]1(O)[C@@H](CO)O[C@@H](n2ccc(N)nc2=O)[C@@H]1O,15 +8,C#Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1N,10 +9,C(#CCN1CCN(c2ccccc2)CC1)COC1CCNCC1,5 +10,C/C(=C\CCC(C)(C)O)CCO[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,8 +11,C/C(=C\CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)CO,17 +12,C/C(=C\CO)CC/C=C(\C)C(=O)O[C@H]1[C@H](OC2OC=C(C(=O)O)C3CCC(C)(O)C23)O[C@H](CO)[C@@H](O)[C@@H]1O,21 +13,C/C(=C\Cc1c(O)c(Cl)c(C)c(C=O)c1O)C(O)CC1(C)C(C)CCC(=O)C1C,8 +14,C/C(=N\NC(=O)CCCC(=O)N/N=C(\C)c1cccnc1)c1cccnc1,10 +15,C/C(=N\NC(=O)CCn1nnc2ccccc21)c1cccs1,10 +16,C/C(=N\NC(=O)c1cc(C)[nH]n1)c1ccc(Br)s1,13 +17,C/C(=N\NC1=NC(=O)C(CC(=O)O)S1)c1ccc(Cl)cc1,13 +18,C/C(=N\NC1=NC(=O)CS1)c1ccc(Br)cc1,10 +19,C/C(CC(=O)Nc1cccc(Cl)c1C)=N\NC(=O)COc1ccc2ccccc2c1,10 +20,C/C1=C/C2C(C/C=C(/CO)C(O)C3C(O)C(C)CC3(O)C1=O)C2(C)C,19 +21,C/C1=C\CCC(C)CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3OC1=O)[C@@H](O)[C@H](O)[C@H]2O,26 +22,C/C1=C\CC[C@H](C)CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(COC1=O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O,26 +23,C/C=C(/C)C(=O)OC(C)(C)C(O)COc1c2occc2cc2ccc(=O)oc12,23 +24,C/C=C(/C)C(=O)OC(COc1c2ccoc2cc2oc(=O)ccc12)C(C)(C)O,13 +25,C/C=C(/C)C(=O)OC(COc1c2occc2cc2ccc(=O)oc12)C(C)(C)O,18 +26,C/C=C(/C)C(=O)OC1C(OC(C)=O)c2c(ccc3ccc(=O)oc23)OC1(C)C,5 +27,C/C=C(/C)C(=O)OC1c2c(ccc3ccc(=O)oc23)OC(C)(C)C1O,15 +28,C/C=C(/C)C(=O)OC1c2c(ccc3ccc(=O)oc23)OC(C)(C)C1OC(C)=O,5 +29,C/C=C(/C)C(=O)OC1c2c(ccc3ccc(=O)oc23)OC1C(C)(C)OC(=O)CC(C)C,13 +30,C/C=C(/C)C(=O)O[C@@H]1c2c(ccc3ccc(=O)oc23)OC(C)(C)[C@@H]1OC(C)=O,10 +31,C/C=C(/C)C(=O)O[C@H]1[C@@H](OC(=O)CC(C)C)c2c(ccc3ccc(=O)oc23)OC1(C)C,10 +32,C/C=C(/C)C(=O)O[C@H]1[C@@H](OC(C)=O)c2c(ccc3ccc(=O)oc23)OC1(C)C,10 +33,C/C=C(/C)c1c(Cl)c(O)c(C)c2c1Oc1c(Cl)c(O)c(Cl)c(C)c1C(=O)O2,8 +34,C/C=C(\C)C(=O)OC1C(C)C2(O)C(C=C(CO)CC3(O)C(=O)C(C)=CC32)C2C(C)(C)C12OC(=O)C(C)C,8 +35,C/C=C(\C)C(=O)OC1CC2C(C)(C)OC(=O)CC(OC(C)=O)C2(C)C2CC(OC(=O)C(C)C)C3(C)C(c4ccoc4)CC4OC43C12C,8 +36,C/C=C(\C)C(=O)OC1CC2C(CC=C3CC(OC4CC(OC)C(OC5CC(OC)C(OC6CC(OC)C(OC7CC(OC)C(O)C(C)O7)C(C)O6)C(C)O5)C(C)O4)CCC32C)C2(O)CCC(C(C)=O)C12C,13 +37,C/C=C(\C)C(=O)OCC1OC(OC2OC(COC(=O)/C(C)=C/C)C(OC3OC(CO)C(OC(=O)/C(C)=C/C)C(OC(=O)/C(C)=C/C)C3O)C(O)C2O)C(O)C(O)C1OC1OC(CO)C(OC(=O)/C(C)=C/C)C(OC(=O)/C(C)=C/C)C1O,15 +38,C/C=C(\C)C(=O)OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@H](COC(=O)/C(C)=C/C)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,11 +39,C/C=C(\C)C(=O)OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@H]3O[C@H](COC(=O)/C(C)=C/C)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](OC(=O)/C(C)=C/C)[C@H]3O)O[C@H](COC(=O)/C(C)=C/C)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,8 +40,C/C=C(\C)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](OC(=O)/C(C)=C/C)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,15 +41,C/C=C/C(=O)OC1/C=C/C(O)C(OC(C)=O)CCC(=O)OC1C,10 +42,C/C=C/C1=CC2=CC(=O)C(C)(O)C(OC(=O)c3c(C)cc(O)cc3O)C2CO1,5 +43,C/C=C/C=C/C(=O)N1CC[C@]23c4ccccc4N[C@H]4N(C)c5cccc6c5[C@]42CCN([C@H]6C2OC2(C)C)[C@H]13,13 +44,C/C=C/C=C/C=C/C(=O)OC1C=C(C=O)C(O)(C(=O)O)C2(C)CCCC(C)(C)C12,5 +45,C/C=C/C=C/C=C/C(=O)O[C@@H]1[C@@H](OC)C2=C(C(=O)N(C(CCC(=O)O)C(=O)O)C2)[C@@]2(C)CCCC(C)(C)[C@H]12,13 +46,C/C=C/c1cc(O)c(C(=O)C(=O)CC)c(=O)o1,21 +47,C/C=C/c1ccc(OC)c(OC)c1,13 +48,C/C=C/c1occ(C(=O)c2c(OC)cc(OC)cc2C(=O)OC)c(=O)c1OC,14 +49,C/C=C1/CN2CC[C@]34C(=Nc5ccc(OC)cc53)C2C[C@@H]1C4(CO)C(=O)OC,8 +50,C/C=C1/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@@H]23,6 +51,C/C=C1/[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)O[C@@H]3C[C@@H](C(C)CO)[C@H](COC(=O)C[C@H]21)[C@H]3C,13 +52,C1CCCN(c2nc3nonc3nc2N2CCCCCC2)CC1,10 +53,C1CN(c2nc(N3CCOCC3)nc(N3CCOCC3)n2)CCN1,5 +54,C=C(C(=O)O)C(CCCCCCOC(=O)C(=O)O)C(=O)O,5 +55,C=C(C(=O)OC)[C@]12O[C@@](C)(CC[C@@]3(O)/C(=C\C)C(=O)O[C@]3(C)C[C@@H]1OC(=O)C(CO)CN1CCCC1C(=O)O)CC2=O,22 +56,C=C(C)C(=O)O[C@H]1CC2=C[C@@H](C/C(C)=C/[C@H]3OC(=O)C(=C)[C@H]13)OC2=O,4 +57,C=C(C)C(=O)O[C@H]1CC2=C[C@H](C/C(C)=C\[C@H]3OC(=O)C(=C)[C@H]13)OC2=O,3 +58,C=C(C)C(O)C(O)c1c(OC)ccc2ccc(=O)oc12,33 +59,C=C(C)C(O)CCC(C)(O)C1CCC2(C)C1C(OC1OC(COC(C)=O)C(O)C1O)CC1C(C)(CCC(=O)O)C(C(=C)C)CCC12C,26 +60,C=C(C)C1CCC2(C(=O)O)CCC3(C(=O)O)C(CCC4C5(C)CCC(O)C(C)(C(=O)O)C5CCC43C)C12,4 +61,C=C(C)C1CCC2(C)CC1c1c(O)c3c(c(CC=C(C)C)c1O2)OC12C(=CC4CC1C(C)(C)OC2(CC=C(C)C(=O)O)C4=O)C3=O,8 +62,C=C(C)[C@@H]1[C@H]2OC(=O)[C@@H]1[C@]1(O)C[C@H]3O[C@]34C(=O)O[C@H]2[C@]14C,13 +63,C=C(C)[C@]12C[C@@H](C)[C@@]34OC(CCCCCCCCCCC)(O[C@@H]1C3C1O[C@]1(CO)[C@@H](O)[C@]1(O)C(=O)C(C)=CC41)O2,13 +64,C=C(CC)C(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl,5 +65,C=C(CCC=C(C)C)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C,6 +66,C=C(CC[C@@H](C)[C@H]1CCC2(C)C3=C(C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](OC(=O)CC(=O)O)C(C)(C)C1CC3)[C@@H](C)C(=O)O,16 +67,C=C(CO[C@@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C1Cc2cc(C(C)=O)ccc2O1,13 +68,C=C1C(=O)OC(CCCCCCCC)C1C(=O)O,4 +69,C=C1C(=O)OC2CC(COC(=O)C(C)C)=C(C(C)CCCOC(C)=O)[C@@H](OC(C)=O)C12,18 +70,C=C1C(=O)O[C@@H]2/C=C(\CO)CC/C=C(/C=O)C[C@@H](O)[C@@H]12,10 +71,C=C1C(=O)O[C@@H]2/C=C(\CO)CC/C=C(/C=O)C[C@H](O)[C@@H]12,18 +72,C=C1C(=O)O[C@H](CCCCCCCC)[C@H]1C(=O)O,4 +73,C=C1C(=O)[C@@]23[C@H](O)C[C@@H]4C(C)(C)CC[C@H](O)[C@@]4(CO)[C@@H]2CC[C@@H]1[C@H]3O,30 +74,C=C1C2(C)CC3C4(C)OC(C5OC56C4=CC(=O)OC6(C)C)C3(C)C13C(=O)OC(C)C3(O)C2=O,5 +75,C=C1C2=CC(O)C(C)C1(C)CC/C(C)=C/CCC1(C)OC1C2=O,8 +76,C=C1C2CCC3CC2(CC(O)C2(O)C1CC(OC1OC(CO)C(O)C(O)C1O)C2(C)C)CC3(C)O,10 +77,C=C1CCC2C(C)(C(=O)O)CC(O)CC2(C)C1CC/C(C)=C/C(=O)O,6 +78,C=C1CCC2C(OC(=O)C2(O)COC(C)=O)C2C(=C)C(O)CC12,8 +79,C=C1CC[C@@H]2[C@@](C)(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)CC[C@@]2(C)[C@@H]1CC/C(C)=C/CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,21 +80,C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@@H]1O,8 +81,C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@H]1O,23 +82,C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1CC(O)C1=CCOC1=O,10 +83,C=C1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@H](O)[C@@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)[C@](C)(C=O)C5CC[C@]43C)C2C1,5 +84,C=C1CO[C@@]2(O[C@H]3CC4C5CC=C6C[C@@H](O)C[C@@H](O[C@@H]7OC[C@H](O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]7OC(C)=O)[C@]6(C)C5CC[C@]4(C)[C@@H]3[C@@H]2C)[C@@H](O)[C@H]1OC1OC(C)C(O)C(O)C1O,13 +85,C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]2CC[C@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3,19 +86,C=C1[C@@H](O)[C@]2(O)OC[C@]34[C@H]2[C@@]2(C)[C@H](O)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C=C(C)[C@@H]2C[C@H]3OC(=O)[C@H](O)[C@@]14O,19 +87,C=C1[C@@]23C(=O)O[C@H](C)[C@]24O[C@@]2(C(=C)[C@]5(C=CC(=O)OC5(C)C)CC[C@]32C)[C@H](O)[C@@]1(C)OC4=O,5 +88,C=C1[C@H](O)C[C@H]2[C@@H](/C=C(/C)C(=O)[C@@]3(O)C[C@H](C)[C@H](O)[C@@H]3[C@H]1O)C2(C)C,34 +89,C=C=CC(=O)c1ccccc1C#Cc1ccc(OC)cc1,5 +90,C=CC(=O)N1CCC[C@@H](n2nc(C(=O)Nc3ccc(CC(=O)N(C)C)c(C)c3C)c3c(N)ncnc32)C1,13 +91,C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1,67 +92,C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C,44 +93,C=CC(=O)Nc1ccc2[nH]c(=O)n(C3CCN(Cc4ccc(-c5nc6cc[nH]c(=O)c6cc5-c5ccccc5)cc4)CC3)c2c1,15 +94,C=CC(C)(C)C12CC3C(=O)N4C(CC5(C(C)(C)C=C)c6ccccc6NC45)C(=O)N3C1Nc1ccccc12,8 +95,C=CC(C)(C)c1[nH]c2ccccc2c1C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O,18 +96,C=CC(C)(O)CC/C=C(\C)C(=O)OC1CC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(COC7OCC(O)C(O)C7O)C(O)C(OC7OCC(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6OC6OCC(O)C(O)C6O)C(C)(C)C5CCC43C)C2CC1(C)C,14 +97,C=CC(C)(O)CC/C=C(\C)C(=O)OCC1OC(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)C(O)CC5(C(=O)O)CCC34C)C2(C)C)C(O)C(OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(O)C4O)C3O)C2O)C1O,5 +98,C=CC/C=C\C/C=C\CCCCCCCc1cccc(O)c1C(=O)O,8 +99,C=CC1(C)CC2CCC3C(C)(C(=O)O)CCCC3(C)C2=CC1=O,5 +100,C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OC)C1CC1CC(=O)CC(CCc2ccc(O)cc2)O1,13 +101,C=CCN(/C=C1/C(=O)O[C@H](COC)[C@@]2(C)C1=C(O)C(=O)C1=C2[C@H](OC(C)=O)C[C@]2(C)C(=O)CC[C@@H]12)CC=C,5 +102,C=CCN1C(=O)c2ccc(C(=O)O)cc2C1=O,8 +103,C=CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)cc(OC)c1OC,23 +104,C=CCN1CCc2nc(N)sc2CC1,8 +105,C=CCNc1n[nH]c(-c2cccc(S(=O)(=O)N3CCCC3)c2)n1,16 +106,C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,48 +107,C=CCc1ccc(OC(C)Cc2ccc(OC)c(OC)c2)c(OC)c1,5 +108,C=CCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(OC)c1,5 +109,C=CCn1c(CS(C)(=O)=O)nnc1N1CCC(C(C)(C)C)C1,8 +110,C=C[C@H]1CN2CC[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC,5 +111,C=C[C@H]1CN2CC[C@]3(C(=O)Nc4ccccc43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC,8 +112,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)OCC[C@H]21,26 +113,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)c2c(O)cc(O)cc2-c2cccc(O)c2)OC=C2C(=O)OCC[C@H]21,23 +114,C=C[C@]1(C)C[C@@H](OC(=O)CSCCN(CC)CC)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O,8 +115,C=Cc1c(C)c2cc3nc(c(CC(=O)O)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4C(=O)O)[C@@H](CCC(=O)O)[C@@H]3C,16 +116,CC#CCn1c(Br)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C,10 +117,CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C,21 +118,CC(/C=C/C=C(\C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1OC(=O)/C=C/c1ccc(O)c(O)c1,12 +119,CC(=Cc1ccccc1)CN1CCN(C)C(c2nc(C3CC3)no2)C1,8 +120,CC(=O)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1,8 +121,CC(=O)C1=C(O)C(=O)N(CCN(C)C)C1c1ccc(Cl)cc1,13 +122,CC(=O)C1=C(O)[C@@H]2[C@H]3c4c[nH]c5cccc(c45)C[C@H]3C(C)(C)N2C1=O,10 +123,CC(=O)CC(c1ccccc1)c1c(O)c2ncccc2oc1=O,16 +124,CC(=O)CCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,13 +125,CC(=O)CSc1nc(SCC(C)=O)c2c(C)c(C)sc2n1,8 +126,CC(=O)CSc1nc2c(c(-c3ccccc3)c1C#N)CCC2,8 +127,CC(=O)Cc1cc(=O)c2c(C)cc(O)c(C3OC(CO)C(O)C(O)C3O)c2o1,10 +128,CC(=O)Cc1cc(=O)c2c(C)cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2o1,10 +129,CC(=O)Cn1c(C)c(C)n2c3c(=O)n(C)c(=O)n(C)c3nc12,5 +130,CC(=O)Cn1nc(Br)nc1Sc1ccccc1N,8 +131,CC(=O)N(C)C1CCN(C(=O)Nc2nc(-c3sccc3C)ns2)CC1,10 +132,CC(=O)N(C)C1CCN(C(=O)Nc2nc3c(s2)CCCC3)CC1,6 +133,CC(=O)N(C)CC(=O)N1CCCc2c1ccc1c2ncn1C,5 +134,CC(=O)N(C)CC(=O)NCCc1cn(Cc2ccc(Cl)cc2)cn1,8 +135,CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,30 +136,CC(=O)N(CCn1nc(C)cc1C)c1nc2ccccc2s1,5 +137,CC(=O)N(Cc1cc(F)ccc1Br)c1cnn(C)c1,10 +138,CC(=O)N1CC(C)(C)c2ccc(NC(=O)c3cccnc3NCc3ccncc3)cc21,20 +139,CC(=O)N1CC(c2nc(CN3C(=O)c4ccccc4C3=O)no2)C1,8 +140,CC(=O)N1CCC(C(=O)c2ccc(F)cc2F)CC1,8 +141,CC(=O)N1CCC(CC(=O)N2CCCCC2CCN2CCCC2)CC1,8 +142,CC(=O)N1CCC2(CC1)CC(=O)c1ccc(OCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)cc1O2,14 +143,CC(=O)N1CCC2(CC1)CC2N(Cc1ccsc1)C(C)=O,8 +144,CC(=O)N1CCCN(C(=O)NC(CC(C)C)c2cccs2)CC1,11 +145,CC(=O)N1CCCc2ccc(S(=O)(=O)N(Cc3ccc(C#N)cc3)CC(C)C)cc21,10 +146,CC(=O)N1CCN(C(=O)CCNc2ncnc3scc(C)c23)CC1,13 +147,CC(=O)N1CCN(C(=O)NCc2cnc3n2CCCC3)CC12CCCCC2,18 +148,CC(=O)N1CCN(C(=O)c2ccc(C#N)c(C)n2)CC1,5 +149,CC(=O)N1CCN(CCOCc2ccn(-c3ccc(F)c(F)c3)n2)CC1,5 +150,CC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)Nc2cccnc2)cn3C2CC2)CC1,9 +151,CC(=O)N1CCN(c2ccc(OC[C@@H]3CO[C@@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1,13 +152,CC(=O)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1,25 +153,CC(=O)N1CCN(c2ccccc2CNC(=O)c2c(-c3ccccc3Cl)noc2C)CC1,15 +154,CC(=O)N1CCN(c2nn3c(C)nnc3c3ccccc23)CC1,8 +155,CC(=O)N1CCN(c2oc(-c3ccccc3C)nc2S(=O)(=O)c2ccc(C)cc2)CC1,5 +156,CC(=O)N1CCc2cc(N3CC(C(=O)N4CCC5(CC4)OCCO5)CC3=O)ccc21,5 +157,CC(=O)N1CCc2ccc(NC(=O)Cc3ccc(Cl)cc3)cc21,15 +158,CC(=O)N1CCc2ccc(NC(=O)NCc3cccs3)cc2C1,20 +159,CC(=O)N1CN(C2CCS(=O)(=O)C2)Cc2c1sc1c2CCCC1,5 +160,CC(=O)N1C[C@@H](O)C[C@@H]1C(=O)N(C)Cc1ccc(OCC(F)(F)F)cc1,9 +161,CC(=O)N1N=C(c2ccc(N)cc2)c2cc3c(cc2C[C@H]1C)OCO3,8 +162,CC(=O)NC1C(OC2OC(CC(O)C3OC(n4ccc(=O)[nH]c4=O)C(O)C3O)C(O)C(O)C2NC(=O)/C=C/CCCCCCCCCC(C)C)OC(CO)C(O)C1O,13 +163,CC(=O)NC1CCN(C(=O)c2ccc3nc[nH]c3c2)C1,13 +164,CC(=O)NCC1CN(C(=O)c2ccc3c(c2)CCC(=O)N3C)CCO1,16 +165,CC(=O)NCCCCN,5 +166,CC(=O)NCCCCNCCCNC(C)=O,8 +167,CC(=O)NCCc1c[nH]c2ccccc12,5 +168,CC(=O)NCCc1nc2ccccc2n1CCC1CCCCC1,8 +169,CC(=O)N[C@@H](CC(=O)O)c1ccc2c(c1)OCO2,10 +170,CC(=O)N[C@H]1[C@@H](OC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O,16 +171,CC(=O)Nc1c(-c2ccccn2)nsc1C(=O)N1CCC(C)CC1,8 +172,CC(=O)Nc1c(C)cc(NC(=O)NC2COc3ccc(F)cc3C2)cc1C,21 +173,CC(=O)Nc1cc(C(=O)O)cc(C(F)(F)F)c1,13 +174,CC(=O)Nc1cc(C(=O)O)ccc1F,5 +175,CC(=O)Nc1cc(C2CC2)nn1C1CCS(=O)(=O)C1,18 +176,CC(=O)Nc1cc(F)ccc1C(=O)O,8 +177,CC(=O)Nc1cc(NC(=O)Cc2cnn(-c3ccccc3)n2)ccc1Cl,10 +178,CC(=O)Nc1cc(S(=O)(=O)NC(CC(C)C)C(=O)O)ccc1C,13 +179,CC(=O)Nc1ccc(/C=N/NC(=O)CNC(=O)c2ccccc2)cc1,16 +180,CC(=O)Nc1ccc(F)c(C(=O)O)c1,10 +181,CC(=O)Nc1ccc(NC(=O)C2CC(C)=CCC2C(=O)O)cc1,21 +182,CC(=O)Nc1ccc(NC(=O)C2CCCN(c3ccc(-c4ccc(Cl)cc4)nn3)C2)cc1,16 +183,CC(=O)Nc1ccc(OC(=O)c2cccc3ccccc23)cc1,9 +184,CC(=O)Nc1ccc(OCC(O)CNC(C)C)cc1,5 +185,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)N3CCCCCC3)CC2)cc1,19 +186,CC(=O)Nc1ccc(S(=O)(=O)NCCn2cncn2)cc1,13 +187,CC(=O)Nc1cccc(/C(C)=N/NC(=O)c2c(-c3ccccc3Cl)noc2C)c1,21 +188,CC(=O)Nc1cccc(F)c1C(=O)O,5 +189,CC(=O)Nc1cn[nH]c1C1CCCN(C(=O)C2CCCc3ccccc32)C1,13 +190,CC(=O)Nc1nc(C(=O)O)cs1,10 +191,CC(=O)Nc1nc(C)c(-c2cc3c(c(S(C)(=O)=O)c2)C(=O)N([C@@H](C)C2CC2)C3)s1,16 +192,CC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4)ncn3)cccc2s1,17 +193,CC(=O)Nc1onc(C)c1-c1ccc(C)c(S(=O)(=O)Nc2ccc(F)cc2C)c1,18 +194,CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)[C@@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C,18 +195,CC(=O)OC(C)(C)C(=O)Nc1ccc2c(c1)N(C)S(=O)(=O)N2C,20 +196,CC(=O)OC(C)(C)CCC(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C,13 +197,CC(=O)OC1C(O)CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C2CCC3C(=O)OC(c4ccoc4)CC3(C)C21,10 +198,CC(=O)OC1CC2C3(C)CCC(OC(=O)CC(=O)O)C(C)(C)C3CCC2(C)C2(C)CCC(C3(C)CCC(=O)O3)C12,10 +199,CC(=O)OC1CCC2(C)C(CCC3(C)C2CC=C2C4C(C)C(C)CCC4(C)CCC23C)C1(C)C(=O)O,7 +200,CC(=O)OC1CCC2(C)C(CCC3(C)C2CC=C2C4CC(C)(C)CCC4(C)CCC23C)C1(C)C(=O)O,4 +201,CC(=O)OCC(=O)NCCCOc1cccc(CN2CCCCC2)c1,16 +202,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](Cl)C[C@@]21C,14 +203,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,45 +204,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C,21 +205,CC(=O)OCC12COC(c3ccc4c(c3)OCO4)C(C(C)=CC1C)C2C,5 +206,CC(=O)OCC1OC(O[C@H]2CC[C@@]3(C)C(CC[C@]4(C)C3CC=C3[C@@H]5CC(C)(C)CC[C@]5(C(=O)O)CC[C@]34C)[C@]2(C)CO)C(O)C(O)C1OC1OC(C)C(O)C(OC2OCC(O)C(O)C2O)C1O,10 +207,CC(=O)OCOC(=O)CN(CC(=O)OCOC(C)=O)c1ccccc1OCCOc1ccccc1N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O,14 +208,CC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)[C@@H]3[C@@H](O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1[C@@H](C)[C@H](C)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@]4(C)O,21 +209,CC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1[C@@H](C)[C@H](C)C(=O)O[C@@H]([C@H](O)[C@@H]2OC(C)=O)[C@]4(C)O,21 +210,CC(=O)O[C@@H]1CC2C(/C=C(\C)C(=O)[C@@]3(O)C[C@@H](C)[C@H](OC(=O)c4ccccc4)C3/C=C/1C)C2(C)C,17 +211,CC(=O)O[C@@H]1[C@@H](O)[C@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]([C@@]6(C)CC[C@@H](C(C)(C)O)O6)[C@@H](O)C[C@@]3(C)[C@@H]5C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]4C2(C)C)OC[C@H]1O,8 +212,CC(=O)O[C@H]1CC(C)(C)CC2[C@@]13[C@H](O)C[C@]1(C)[C@@]2(CCC2[C@@]4(C)CC[C@H](O[C@@H]5OC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(C)(C)C4CC[C@]21C)O[C@@H]3O,10 +213,CC(=O)O[C@H]1CC(C)(C)CC2[C@]13CO[C@@]21CCC2[C@@]4(C)CC[C@H](O[C@@H]5OC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@](C)(CO)C4CC[C@@]2(C)[C@]1(C)C[C@H]3O,11 +214,CC(=O)O[C@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@@]4(C)C=CC(=O)[C@@H](C)[C@@H]4[C@H](OC(C)=O)C(=O)[C@@]32C)/C1=C(\CCC=C(C)C)C(=O)O,13 +215,CC(=O)O[C@H]1[C@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]([C@@]6(C)CC[C@@H](C(C)(C)O)O6)[C@@H](O)C[C@@]3(C)[C@@H]5C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]4C2(C)C)OC[C@@H](O)[C@@H]1O,21 +216,CC(=O)O[C@H]1[C@H](O[C@H]2[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)O[C@@H](C)[C@H](OC(=O)/C=C/c2ccccc2)[C@H]1OC(=O)/C=C/c1ccccc1,16 +217,CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C,5 +218,CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,22 +219,CC(=O)O[C@]12CCC(C)=CC[C@]13CC[C@H]2[C@@](C)(/C=C/C=C(\C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC3=O,8 +220,CC(=O)Oc1cc2c(cc1Cl)C(c1ccccc1C(=O)O)c1cc(Cl)c(OC(C)=O)cc1O2,13 +221,CC(=O)Oc1ccc(/C=C/c2cc(OC(C)=O)cc(OC(C)=O)c2)cc1,5 +222,CC(=O)Oc1ccc(C)cc1NC(=O)CC1SC(NN=C2CCCCC2)=NC1=O,13 +223,CC(=O)Oc1ccc(Cn2cnc3cc4ccccc4cc32)cc1,16 +224,CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2ccccc21,5 +225,CC(=O)Oc1cccc2c1C(=O)c1c(OC(C)=O)cc(C(=O)O)cc1C2=O,13 +226,CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C,13 +227,CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O,24 +228,CC(=O)c1cc(C)c(O)c(CC2=C(O)C(C)OC2=O)c1O,5 +229,CC(=O)c1ccc(CCNC(=O)COc2ccc(Cl)cc2)s1,23 +230,CC(=O)c1ccc(N2CCN(C(=O)c3ccnc(OC4CCCC4)c3)CC2)cc1,5 +231,CC(=O)c1ccc(NC(=O)C(F)(F)C(F)(F)C(=O)Nc2ccc(C(C)=O)cc2)cc1,8 +232,CC(=O)c1ccc(NC(=O)CSc2ncccc2C(=O)O)cc1,13 +233,CC(=O)c1ccc(O)c(CCO)c1,9 +234,CC(=O)c1ccc2c(c1)C(O)C(C(C)(C)O)O2,4 +235,CC(=O)c1ccc2cc(NC[C@H](N)C(=O)O)ccc2c1,13 +236,CC(=O)c1cccc(NC(=O)CC(C)n2nc(C)nc2C)c1,26 +237,CC(=O)c1cccc(Nc2nc(Nc3cccc(F)c3)nc(N3CCOCC3)n2)c1,15 +238,CC(=O)c1cccc(S(=O)(=O)NCC2CCN(Cc3cc(C)oc3C)CC2)c1,10 +239,CC(=O)c1ccccc1N,5 +240,CC(=O)c1sc(NC(=O)c2ccc3c(c2)CCCC3)nc1C,9 +241,CC(=O)c1sc(NC(=O)c2ccnn2C)nc1-c1ccccc1,11 +242,CC(C#N)C(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,10 +243,CC(C(=O)N(C)[C@H]1CCO[C@@H]1c1cccnc1)n1cnc2c(N)ncnc21,5 +244,CC(C(=O)N/N=C/c1ccc(N(C)C)c(Br)c1)N(c1ccccc1)S(C)(=O)=O,10 +245,CC(C(=O)N1CCCc2cccc(O)c21)n1cncn1,13 +246,CC(C(=O)N1CCc2ccccc2C1)S(=O)(=O)C1CCOCC1,7 +247,CC(C(=O)NC1(C#N)CCCCC1)n1nc(C(F)(F)F)ccc1=O,20 +248,CC(C(=O)NC1CCc2cc(Cl)ccc21)N1C(=O)C2CCCCC2C1=O,15 +249,CC(C(=O)NCc1ccc(C(=O)N2CCOCC2)cc1)N1CCc2ccccc21,20 +250,CC(C(=O)NCc1ccncc1)n1nc(C(F)(F)F)ccc1=O,21 +251,CC(C(=O)Nc1c2c(cc3c1CCC3)CCC2)N1CCOCC1,8 +252,CC(C(=O)Nc1cnn(C)c1)n1nc(C(F)(F)F)ccc1=O,29 +253,CC(C(=O)Nc1nccs1)(c1ccccc1)c1ccccc1,8 +254,CC(C(=O)O)N1CCNC1=O,5 +255,CC(C(=O)O)c1ccnn1C,8 +256,CC(C(=O)O)c1cnn(C)c1,8 +257,CC(C(=O)c1ccc(Cl)cc1)C1(O)C(=O)N(Cc2ccc3c(c2)OCO3)c2ccccc21,14 +258,CC(C)(/C=C(\C#N)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3F)c3c(N)ncnc32)C1)N1CCN(C2COC2)CC1,10 +259,CC(C)(C(=O)NCC1CCC(CN)CC1)n1ccc(N)n1,5 +260,CC(C)(C(=O)O)c1cnc[nH]1,8 +261,CC(C)(C(=O)O)n1ccc(C2CC2)n1,8 +262,CC(C)(C(=O)O)n1cccn1,11 +263,CC(C)(C)/[N+]([O-])=C/c1ccccc1,5 +264,CC(C)(C)C(=O)NCCC(=O)Nc1nc(-c2ccc(Br)cn2)cs1,13 +265,CC(C)(C)C(=O)NCc1ccc(Cl)c(C(=O)O)c1,26 +266,CC(C)(C)C(=O)NS(=O)(=O)c1ccc(Br)cn1,5 +267,CC(C)(C)C(=O)Nc1ccccc1OCCOc1ccccc1,7 +268,CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1,72 +269,CC(C)(C)C(O)(CCc1ccc(Cl)cc1)Cn1cncn1,9 +270,CC(C)(C)C(O)CN1CCN(c2ccnc3ccccc23)CC1,6 +271,CC(C)(C)C1CCc2c(sc(NC(=O)C3CCCO3)c2C#N)C1,5 +272,CC(C)(C)CC(C)(C)c1ccc(O)c(Cc2ccc(Cl)cc2Cl)c1,2 +273,CC(C)(C)CC1=C2C(=NC3=C(C(=O)CC(C)(C)C3)[C@@]2(C)c2ccccc2)NN1,10 +274,CC(C)(C)Cc1[nH]nc2c1[C@@](C)(c1ccccc1)C1=C(CC(C)(C)CC1=O)N2,26 +275,CC(C)(C)Cc1cn[nH]c1CC(=O)O,13 +276,CC(C)(C)N(NC(=O)Nc1ccccc1)C(=O)c1ccccc1,26 +277,CC(C)(C)N1CCN(C(=O)c2ccc(-c3nc[nH]n3)nc2)CC1,8 +278,CC(C)(C)NC(=O)C1CCN(CC2CCS(=O)(=O)CC2)C1,19 +279,CC(C)(C)NC(=O)COc1ccc(CNCc2cccs2)cc1,5 +280,CC(C)(C)NC(=O)Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2ncccc21,18 +281,CC(C)(C)NC(=O)NCC1CCN(c2nc3ccccc3s2)CC1,18 +282,CC(C)(C)NC(=O)c1ccc(NC(=S)NC(=O)C2CC2)cc1,13 +283,CC(C)(C)OC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C,23 +284,CC(C)(C)OC(=O)N1C2CCC1CC1(CNC1=O)C2,4 +285,CC(C)(C)OC(=O)N1CCC(=O)C(C(=O)C(F)(F)F)C1,8 +286,CC(C)(C)OC(=O)N1CCC(CN)CC1,5 +287,CC(C)(C)OC(=O)N1CCC(N)(c2ccccc2)CC1,5 +288,CC(C)(C)OC(=O)N1CCCC(C(=O)N2CC3COCC3C2)C1,20 +289,CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)CC1,5 +290,CC(C)(C)OC(=O)N1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1,12 +291,CC(C)(C)OC(=O)N1CCN(c2nc3ccccc3s2)CC1,5 +292,CC(C)(C)OC(=O)N1CCNC[C@@H]1Cc1ccccc1,5 +293,CC(C)(C)OC(=O)N1CCNC[C@H]1Cc1ccccc1,5 +294,CC(C)(C)OC(=O)N1CCN[C@@H](Cc2ccccc2)C1,5 +295,CC(C)(C)OC(=O)N1CCN[C@H](Cc2ccccc2)C1,5 +296,CC(C)(C)OC(=O)N1CCc2cc(N)c(Cl)cc2C1,5 +297,CC(C)(C)OC(=O)N1CCc2nc(CO)ccc2C1,8 +298,CC(C)(C)OC(=O)N1C[C@@H](CO)O[C@@H](C(=O)O)C1,8 +299,CC(C)(C)OC(=O)NC(CC1CCCCC1)C(=O)O,8 +300,CC(C)(C)OC(=O)NC1(C#N)CCN(C(=O)OCc2ccccc2)C1,10 +301,CC(C)(C)OC(=O)NC1(C(=O)O)Cc2ccc(F)cc2C1,8 +302,CC(C)(C)OC(=O)NC1CCN(Cc2ccccc2)C1,8 +303,CC(C)(C)OC(=O)NCCCNc1ncc(Br)cn1,5 +304,CC(C)(C)OC(=O)N[C@@H](C(=O)O)c1ccc2c(c1)OCO2,5 +305,CC(C)(C)OC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O,7 +306,CC(C)(C)OC(=O)N[C@@H]1CCN(Cc2ccccc2)C1,8 +307,CC(C)(C)OC(=O)N[C@H](CC(=O)O)C1CCCCC1,5 +308,CC(C)(C)OC(=O)N[C@H](CC(=O)O)c1cccc(O)c1,6 +309,CC(C)(C)OC(=O)N[C@H](CC1CCCCC1)C(=O)O,8 +310,CC(C)(C)OC(=O)N[C@H](CCC1CCCCC1)C(=O)O,13 +311,CC(C)(C)OC(=O)N[C@H]1CCC[C@H](NC(=O)OCc2ccccc2)C1,10 +312,CC(C)(C)S(=O)(=O)C1CCN(C(=O)c2ccc3ccccc3c2)C1,10 +313,CC(C)(C)S(=O)(=O)c1ccc2nccc(Nc3n[nH]c4ccc(F)cc34)c2c1,16 +314,CC(C)(C)[C@H](N)C(=O)NCc1cccc(Cn2cnc3ccccc32)c1,14 +315,CC(C)(C)[C@H]1COC(c2cccc(C3=N[C@@H](C(C)(C)C)CO3)c2)=N1,5 +316,CC(C)(C)c1[nH]cnc1C(=O)O,17 +317,CC(C)(C)c1[nH]ncc1C(=O)O,9 +318,CC(C)(C)c1ccc(C(=O)N2CCNCC(O)C2)cc1,13 +319,CC(C)(C)c1ccc(C(=O)NC(=S)NCc2ccco2)cc1,4 +320,CC(C)(C)c1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)N2CCOCC2)cc1,10 +321,CC(C)(C)c1ccc(C(=O)NCCC(O)c2cccc(Cl)c2)cc1,23 +322,CC(C)(C)c1ccc(C(=O)Nc2cccc(-c3ccc4nncn4n3)c2)cc1,11 +323,CC(C)(C)c1ccc(C2CC2C(=O)N/N=C/c2cccc(F)c2)cc1,10 +324,CC(C)(C)c1ccc(COC(=O)Nc2ccc(F)cc2)cc1,5 +325,CC(C)(C)c1ccc(N2CC3CN(C(=O)C4CCCO4)CC3C2)nn1,6 +326,CC(C)(C)c1ccc(N2CCN(c3ccc(C#N)nc3)CC2)nn1,5 +327,CC(C)(C)c1ccc(NC(=O)NCC2(O)CCOCC2)cc1,27 +328,CC(C)(C)c1ccc(NC(=O)NCC2CC(=O)N(c3ccccc3)C2)cc1,24 +329,CC(C)(C)c1ccc(S(=O)(=O)N2CCC(n3nccn3)CC2)cc1,5 +330,CC(C)(C)c1ccc(S(=O)(=O)N2CCc3nc[nH]c3C2)cc1,39 +331,CC(C)(C)c1ccccc1OCC(=O)N/N=C/c1ccncc1,16 +332,CC(C)(C)c1cn(C2CC3CCC(C2)N3Cc2nnco2)nn1,5 +333,CC(C)(C)c1csc(NC(=O)CSc2ncccn2)n1,5 +334,CC(C)(C)c1nc(C(F)F)c(C(=O)O)o1,18 +335,CC(C)(C)c1nc(CCNC(=O)N2CCC3(CCO3)CC2)cs1,8 +336,CC(C)(C)c1nc2ccccc2n1C1CN(Cc2nnc3n2CCC3)C1,5 +337,CC(C)(C)c1nnc(N2CCN(c3ncccn3)CC2)s1,8 +338,CC(C)(C)n1cc(C(=O)N2CC(CO)c3ccccc32)nn1,5 +339,CC(C)(C)n1cncc1C1CCCN(C(=O)NCc2nccs2)C1,8 +340,CC(C)(C)n1nc2c(c1NC(=O)c1ccc(S(=O)(=O)N3CCCCC3)cc1)CSC2,11 +341,CC(C)(C)n1nc2c(c1NC(=O)c1cccs1)CS(=O)(=O)C2,18 +342,CC(C)(C)n1nccc1NC(=O)c1nc2ccccc2cc1C1CC1,8 +343,CC(C)(CNC(=O)CCNS(=O)(=O)c1ccc2ccccc2c1)C(=O)O,18 +344,CC(C)(CO)NCc1nn(Cc2ccccc2)nc1-c1ccccc1,8 +345,CC(C)(NC(=O)c1ccc(C(=O)O)cn1)C(N)=O,8 +346,CC(C)(NCC(O)Cn1c(-c2ccccc2)noc1=O)c1cccc(F)c1,13 +347,CC(C)(NS(C)(=O)=O)C(=O)N1CCC2(CCCC2)CC1,13 +348,CC(C)(NS(C)(=O)=O)C(=O)NCC(c1cccs1)N1CCOCC1,21 +349,CC(C)(O)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C,9 +350,CC(C)(O)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C,5 +351,CC(C)(O)C(C)(C)NC(=O)c1ccc(-n2cncn2)nc1,18 +352,CC(C)(O)C(O)CCC(CO)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(O)C(O)C(C)(C)C1CC3,27 +353,CC(C)(O)C1CCN(Cc2noc3c2COCC3)CC1,13 +354,CC(C)(O)[C@@H]1Cc2c(cc3oc(CO)cc(=O)c3c2O)O1,8 +355,CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1,29 +356,CC(C)(Oc1ccc(Br)cc1)C(=O)Nc1cccnc1,5 +357,CC(C)(Oc1ccc(Cl)cc1)C(=O)NC1[C@@H]2CC3C[C@H]1CC(NS(C)(=O)=O)(C3)C2,5 +358,CC(C)(Oc1ccc(Cl)cc1)C(=O)NCC(O)c1ccc(-c2ccsc2)o1,20 +359,CC(C)(Oc1ccc(Cl)cc1)c1nc(-c2ccncc2)no1,8 +360,CC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(OC(=O)CCC(=O)O)c(C(C)(C)C)c1,10 +361,CC(C)/C=C1\NC(=O)C(C(C)C)n2c1nc1ccccc1c2=O,8 +362,CC(C)=C(C)CC(OC1OC(CO)C(O)C(O)C1O)C(C)C1CCC2C3CC=C4CC(OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(O)C5O)CC(O)C4(C)C3CCC12C,16 +363,CC(C)=CC(=O)OC1c2c(ccc3ccc(=O)oc23)OC(C)(C)C1OC(=O)CC(C)C,13 +364,CC(C)=CC1(O)C(=O)C(C)(C)C(=O)C(C)(C)C1O[C@@H]1O[C@H](COC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O,13 +365,CC(C)=CC1C[C@](C)(O)[C@@H]2[C@H]3CCC4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1,27 +366,CC(C)=CCC/C(C)=C/Cc1c(O)cc2c(c1O)C(=O)CC(c1ccc(O)c(O)c1)O2,5 +367,CC(C)=CCC/C(C)=C/Cc1c(O)cc2c(c1O)C(=O)[C@H](O)[C@@H](c1ccc(O)cc1)O2,5 +368,CC(C)=CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CO,5 +369,CC(C)=CCCC1(C)/C=C/C(OC(=O)C=C(C)C)C(C)(O)/C=C/C(=O)/C(CO)=C\C1,15 +370,CC(C)=CCCC1(C)C=Cc2c(c(C)cc3c2[nH]c2ccccc23)O1,5 +371,CC(C)=CCC[C@@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C,13 +372,CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)CC1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C,13 +373,CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C,3 +374,CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C,8 +375,CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)C[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C,26 +376,CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)CC1[C@@]3(C)CC[C@H](O)C(C)(C)C3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C,16 +377,CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C,5 +378,CC(C)=CCC[C@]1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1)O[C@@]12C(=C[C@H]4C[C@@H]1C(C)(C)O[C@]2(C/C=C(/C)C(=O)O)C4=O)C3=O,8 +379,CC(C)=CCC[C@]1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1)O[C@]12C(=C[C@@H]4C[C@H]1C(C)(C)O[C@@]2(C/C=C(/C)C(=O)O)C4=O)C3=O,9 +380,CC(C)=CCc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)C(c1ccc(O)cc1O)CO2,8 +381,CC(C)=CCc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)CC(c1cc(O)cc(O)c1)O2,5 +382,CC(C)=CCc1c(O)cc(O)c2c(=O)c(-c3ccc(O)cc3O)coc12,16 +383,CC(C)=CCc1c(O)cc2oc3cc(C)cc(O)c3c2c1C,10 +384,CC(C)=CCc1c(O)ccc(-c2coc3cc(O)cc(O)c3c2=O)c1O,13 +385,CC(C)=CCc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c2c1O[C@H](c1ccc(O)cc1)[C@@H](O)C2=O,10 +386,CC(C)=CCc1c2c(c(O)c3c1O[C@]14C(=C[C@@H]5C[C@H]1C(C)(C)O[C@@]4(C/C=C(/C)C(=O)O)C5=O)C3=O)C=CC(C)(C)O2,13 +387,CC(C)=CCc1cc(-c2coc3cc(O)cc(O)c3c2=O)cc(O)c1O,14 +388,CC(C)=C[C@@H]1CO[C@]23C[C@]4(CO2)[C@H](CC[C@@H]2[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](CO)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]24C)[C@H]3[C@@]1(C)O,11 +389,CC(C)=C[C@H]1C[C@](C)(O)[C@@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](CO)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1,19 +390,CC(C)C(=O)N1CCC(C(=O)NC2(c3ccc(F)cc3)CCOCC2)CC1,21 +391,CC(C)C(=O)N1CCCc2ccc(NC(=O)NCC3CCCO3)cc21,21 +392,CC(C)C(=O)NC1CCCN(C(=O)c2cccnc2N2CCCC2)C1,13 +393,CC(C)C(=O)NCC(Cc1cccc(F)c1)N1CCCCC1=O,13 +394,CC(C)C(=O)NCC(c1ccccc1Cl)c1c[nH]c2ccccc12,28 +395,CC(C)C(=O)Nc1cc(C(=O)N2CCC(O)(c3ccccc3)CC2)ccn1,13 +396,CC(C)C(=O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@](C)(F)[C@@H]1OC(=O)C(C)C,10 +397,CC(C)C(=O)O[C@H]1[C@@H]2[C@H](C)C(=O)O[C@@H]2C[C@@H](C)[C@@H]2C=CC(=O)[C@]21C,8 +398,CC(C)C(=O)c1cn(CC(=O)COc2ccc(Oc3ccccc3)cc2)c2ccc(C(=O)O)cc12,5 +399,CC(C)C(C(=O)O)n1ccnc1,13 +400,CC(C)C(N)C(=O)NC(Cc1ccccc1)C(=O)O,5 +401,CC(C)C(NC(=O)c1ccc(C(=O)O)cn1)c1nc2ccccc2[nH]1,16 +402,CC(C)C(NC=O)C(=O)OCC(O)C(O)C(O)C(O)COC(=O)C(NC=O)C(C)C,30 +403,CC(C)C(O)(CO)CCO[C@@H]1O[C@H](CO[C@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,20 +404,CC(C)C1=CC2=CCC3[C@](C)(CCC[C@@]3(C)C(=O)O)C2CC1=O,4 +405,CC(C)C1CN(C(=O)c2ncccc2O)CCCO1,8 +406,CC(C)CC(=O)C(=O)O,3 +407,CC(C)CC(=O)N1CCC(NC(=O)[C@H]2CC2(C)C)CC1,8 +408,CC(C)CC(=O)NCC(c1ccccc1Cl)c1c[nH]c2ccccc12,18 +409,CC(C)CC(=O)Nc1ccc(NC(=O)c2cc3ccccc3o2)cc1,18 +410,CC(C)CC(=O)Nc1ccc(NC(=S)NC(=O)C2CC2)cc1,20 +411,CC(C)CC(=O)Nc1nc2cc3sc(NC(=O)CC(C)C)nc3cc2s1,13 +412,CC(C)CC(=O)OC1OC=C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C2CC(O)C(O)(CO)C12,16 +413,CC(C)CC(=O)c1c(O)cc(O)cc1O,8 +414,CC(C)CC(C(=O)Nc1ccc2ccccc2c1)N1C(=O)c2ccccc2C1=O,21 +415,CC(C)CC(C)(CN)NS(=O)(=O)c1cn(C)c(=O)n(C)c1=O,8 +416,CC(C)CC(NC(=O)c1ccc(Cl)cc1)C(=O)O,5 +417,CC(C)CC(NC(=O)c1ccccc1Cl)C(=O)O,10 +418,CC(C)CC1C(=O)NCCN1C(=O)c1cc2cnccc2[nH]1,13 +419,CC(C)CC1COCCN1C(=O)Nc1cnns1,15 +420,CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,5 +421,CC(C)CCN(CCC(C)C)C(=O)c1ccc2nc(-c3ccc(C#N)cc3)c(CCCN3CCCC3)n2c1,5 +422,CC(C)CCN1c2nc(Nc3cc(F)c(O)c(F)c3)ncc2N(C)C(=O)C1C,5 +423,CC(C)CN(C(=O)c1cc(C2CC2)[nH]c(=O)c1)C1CCCc2cccnc21,8 +424,CC(C)CN(C(=O)c1ccc2c(c1)OCO2)C1CCS(=O)(=O)C1,10 +425,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1,72 +426,CC(C)CN1C(=O)c2ccccc2C(C(=O)NCCc2ccccc2)C12CCCCC2,10 +427,CC(C)CN1CC(C(=O)NCC2(c3ccc(Br)cc3)CCOCC2)CC1=O,22 +428,CC(C)CN1CCCC(C(=O)NCC(Nc2ncnn3cccc23)C2CC2)C1,25 +429,CC(C)CNC(=O)N1CCC(C(O)c2ccc(Cl)cc2)CC1,13 +430,CC(C)CNc1nc(C(=O)Nc2cccc3[nH]ccc23)cs1,26 +431,CC(C)CS(=O)(=O)C1CCN(C(=O)NC2CCCC2)CC1,13 +432,CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O)CC1,21 +433,CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)C(CCCCCC(=O)C2CO2)NC(=O)[C@@H]2CCCCN2C1=O,32 +434,CC(C)C[C@H]1C(=O)O[C@H](Cc2ccc(N3CCOCC3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](Cc2ccc(N3CCOCC3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N1C,22 +435,CC(C)Cc1cc(-c2nn3c(C(C)(C)C)nnc3s2)n[nH]1,13 +436,CC(C)Cc1cc(-c2nn3c(CC(C)C)nnc3s2)n[nH]1,14 +437,CC(C)Cc1cc(-c2nnc3sc(-c4ccncc4)nn23)n[nH]1,12 +438,CC(C)Cc1nnc(NC(=O)CC2(n3cccc3)CCOCC2)s1,13 +439,CC(C)Cc1nnc(NC(=O)COc2cccc3c2ccn3C)s1,10 +440,CC(C)Cc1sc(Cl)nc1C(=O)NCCc1cnc[nH]1,7 +441,CC(C)Cn1c(-c2cccc(C(=O)NC(C)C)c2)nc2cccnc21,26 +442,CC(C)Cn1c(=O)n(C)c(=O)c2[nH]cnc21,10 +443,CC(C)Cn1cc(C(=O)NCCc2c[nH]c3ccccc23)c2ccccc2c1=O,13 +444,CC(C)Cn1cc(C(=O)O)cn1,8 +445,CC(C)Cn1ccc(C(=O)O)n1,13 +446,CC(C)Cn1nccc1C(=O)O,16 +447,CC(C)Cn1ncnc1CN1CC(CC(=O)N(C)C)c2cc(Cl)ccc21,8 +448,CC(C)N(C(=O)CSc1ccc(NC(=O)C2CC2)nn1)C(C)C,5 +449,CC(C)N(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CCN(CC3CCC(NS(C)(=O)=O)CC3)CC2)C1)C(C)C,9 +450,CC(C)N(CC(N)=O)C(=O)c1csc(C2CCCCC2)c1,5 +451,CC(C)N(CCC(=O)c1ccc2ccccc2c1)Cc1ccccc1,8 +452,CC(C)N(CCCCOCC(=O)NS(C)(=O)=O)c1cnc(-c2ccccc2)c(-c2ccccc2)n1,14 +453,CC(C)N(Cc1ccccn1)C(=O)c1cccc(Cn2ccnc2)c1,8 +454,CC(C)N(Cc1ccccn1)C(=O)c1cnc2c(c1)c(=O)[nH]c(=O)n2C1CC1,8 +455,CC(C)N1CCC(C(=O)NCC(C)(O)CN2CCOCC2)CC1,11 +456,CC(C)N1CCC(N2CCCN(c3cccc(C(=O)Nc4ccncc4)n3)CC2)CC1,5 +457,CC(C)N1CCC(NC(=O)c2ccc(F)cn2)CC1,8 +458,CC(C)N1CCCn2cc(S(=O)(=O)Nc3ccc(Oc4ccccc4)cc3)cc2C1=O,22 +459,CC(C)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4cncn4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1,13 +460,CC(C)N1CCN(c2ccc3nnc(C4CCC4)n3n2)CC1,8 +461,CC(C)NC(=O)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1,8 +462,CC(C)NC(=O)c1nnn(-c2ccccc2)c1-c1cccnc1,13 +463,CC(C)NCC(O)COc1ccc(CC(N)=O)cc1,16 +464,CC(C)NCC(O)COc1cccc2ccccc12,21 +465,CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1,20 +466,CC(C)NC[C@@H](O)COc1ccc(CC(N)=O)cc1,16 +467,CC(C)NC[C@@H](O)COc1cccc2ccccc12,8 +468,CC(C)NC[C@H](O)COc1cccc2ccccc12,8 +469,CC(C)NS(=O)(=O)N1CCN(c2ncnc3c(F)cccc23)CC1,26 +470,CC(C)Nc1cc(-c2csc(N(C)C(=O)c3ccc(F)cc3)n2)ncn1,5 +471,CC(C)Nc1nc(NC(C)C)nc(SCCOc2ccccc2)n1,8 +472,CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O,40 +473,CC(C)OC(=O)COc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2cccnc2)c1,8 +474,CC(C)OC1CCN(C(=O)CCc2cccnc2)CC1,8 +475,CC(C)OCCCN1CC2=C(C1=O)C(c1ccc(OCc3ccccc3)cc1)NC(=O)N2,16 +476,CC(C)OCCCNC(=S)Nc1ccc(Oc2ccccc2)cc1,32 +477,CC(C)OCCCn1c(SCC2CC2)nc2ccccc2c1=O,8 +478,CC(C)Oc1cc(N2CCN(C3CCNC3)CC2)ncn1,8 +479,CC(C)Oc1ccc(-n2cnc3cc(/C=C/c4ccc(C(C)(C)O)cc4)ccc32)cc1,8 +480,CC(C)Oc1ccc(-n2cnc3cc(/C=C\c4ccc(C(C)(C)O)cc4)ccc32)cc1,8 +481,CC(C)Oc1ccc(C(=O)NCc2cncc(-c3ccoc3)c2)cc1,13 +482,CC(C)Oc1ccc(C(=O)NCc2nccnc2-c2ccco2)cn1,8 +483,CC(C)Oc1ccc2c(=O)c3cc(C(=O)O)ccc3oc2c1,5 +484,CC(C)Oc1ccccc1-c1cnc2c(c1)CC(=O)N2,8 +485,CC(C)Oc1ccccc1C(=O)NC(=S)NCc1cccnc1,5 +486,CC(C)Oc1ncc(C(=O)O)cc1Cl,8 +487,CC(C)S(=O)(=O)CC(=O)N1CCOC2(CCc3ccccc32)C1,7 +488,CC(C)S(=O)(=O)NC[C@H](C)c1ccc(-c2ccc(CCNS(C)(=O)=O)cc2)cc1,15 +489,CC(C)Sc1nnc(CCCCc2nnc(SC(C)C)o2)o1,22 +490,CC(C)[C@@H](C(=O)O)n1sc2ccccc2c1=O,18 +491,CC(C)[C@@H](CO)NC(=O)[C@H](C)n1cccc1,5 +492,CC(C)[C@@H](N)C(=O)N1CCC[C@@H]1B(O)O,5 +493,CC(C)[C@@H]1COC(C(C)(C)C2=N[C@H](C(C)C)CO2)=N1,5 +494,CC(C)[C@H](CO)Nc1nc(Nc2cccc(Cl)c2)c2ncn(C(C)C)c2n1,8 +495,CC(C)[C@H](N)C(=O)N1CCC[C@H]1B(O)O,5 +496,CC(C)[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O,10 +497,CC(C)[C@H](N)C(=O)O,4 +498,CC(C)[C@H](N)C(=O)OCCOCn1cnc2c(=O)nc(N)[nH]c21,34 +499,CC(C)[C@H](NC(=O)Nc1ccccc1C(=O)O)C(=O)O,10 +500,CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C=O)Cc1ccccc1,5 +501,CC(C)[C@H]1C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N1C,22 +502,CC(C)[C@H]1CCC(CO)=C[C@@H]1/C=C(\CO)C(=O)O,5 +503,CC(C)[C@H]1COC(C(C)(C)C2=N[C@@H](C(C)C)CO2)=N1,8 +504,CC(C)c1[nH]ncc1C(=O)O,8 +505,CC(C)c1c(-c2cnn(C(C)(C)C)c2)nc2c(C#N)c[nH]n2c1=O,12 +506,CC(C)c1c(C(=O)O)cnn1C,8 +507,CC(C)c1cc(-c2cncn2C)c2cccc(O)c2n1,6 +508,CC(C)c1cc(C(=O)N2CCN(c3ccccn3)CC2)no1,8 +509,CC(C)c1cc(C(=O)NC2(C)CCOC2)cc(=O)[nH]1,21 +510,CC(C)c1cc(C(=O)NNC(=S)NCC2CCCO2)cs1,30 +511,CC(C)c1cc(C(=O)O)n(C)n1,13 +512,CC(C)c1cc(C(=O)O)n[nH]1,18 +513,CC(C)c1cc(C(C)C)c(S(=O)(=O)NCCN2CCOCC2)c(C(C)C)c1,8 +514,CC(C)c1cc(NC(=O)c2ccc3c(c2)[nH]c(=O)n3C2CCCC2)n[nH]1,13 +515,CC(C)c1cc(Oc2ccccc2)cc(C(C)C)c1NC(S)=NC(C)(C)C,8 +516,CC(C)c1cc2c(c(O)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC1(O)CCC(O)C(C)(C)C1CC2,10 +517,CC(C)c1ccc(-c2ccc(NC3CCC(O)CC3)c(C(N)=O)c2)cc1,5 +518,CC(C)c1ccc(-n2nnnc2SCC(=O)N2CCOCC2)cc1,8 +519,CC(C)c1ccc(C(=O)N=C(N)N)cc1S(C)(=O)=O,23 +520,CC(C)c1ccc(CNC(=O)CSc2nc3ccccc3o2)cc1,8 +521,CC(C)c1ccc(Cl)c(S(=O)(=O)NC2CCCCNC2=O)c1,5 +522,CC(C)c1ccc(NC(=O)c2cccc(-n3cnnn3)c2)cc1,21 +523,CC(C)c1ccc(OCC(=O)NCCOc2ccccc2)cc1,8 +524,CC(C)c1ccc(OCC(=O)Nc2cc(N3CCOCC3)ncn2)cc1,8 +525,CC(C)c1ccc2c(c1)c(O)c(C(=O)c1nn[nH]n1)c(=O)n2C,13 +526,CC(C)c1ccc2c(c1)c(SC(C)(C)C)c(CC(C)(C)C(=O)O)n2Cc1ccc(Cl)cc1,13 +527,CC(C)c1cccc(C(C)C)c1NC1=NS(=O)(=O)c2ccccc21,18 +528,CC(C)c1ccoc1C(=O)N1CCN(c2cccnn2)CC1,8 +529,CC(C)c1cnn2c(NCc3ccccc3)cc(NCCCCCCN)nc12,5 +530,CC(C)c1n[nH]c(CNC(=O)c2ccc3[nH]c(=O)n(C)c3c2)n1,34 +531,CC(C)c1nc2c(NC(=O)c3ccc(Br)o3)cccn2n1,8 +532,CC(C)c1nc2c([nH]1)C(=O)C(=O)c1ccccc1-2,12 +533,CC(C)c1ncc(C(=O)N[C@@H](C)C(=O)N2CCCC2)s1,8 +534,CC(C)c1nccc(NC2CCN(C(=O)CCc3ccccc3)C2)n1,13 +535,CC(C)c1nn(C)cc1C(=O)O,8 +536,CC(C)c1nnc(C2CCN(C(=O)c3ccccn3)CC2)o1,12 +537,CC(C)c1nnc2n1CCN(C(=O)c1cc(-c3cccs3)[nH]n1)C2,16 +538,CC(C)c1noc(-c2cccnc2N2CCCN(C(=O)NCc3ccccc3)CC2)n1,8 +539,CC(C)c1noc(CCCN2CC(=O)C(c3nc4ccccc4[nH]3)=C2N)n1,16 +540,CC(C)c1noc(CN2CC(Oc3ccnc(C(F)(F)F)c3)C2)n1,8 +541,CC(C)c1noc(CN2CCCN(c3ccc4nnc(-c5cccnc5)n4n3)CC2)n1,8 +542,CC(C)c1noc(CN2CCN(c3cc(C4CCC4)ncn3)CC2)n1,8 +543,CC(C)c1noc(N2CCC(COc3ccc(-c4ccc(S(C)(=O)=O)cc4)nc3)CC2)n1,13 +544,CC(C)c1ocnc1CN1CCN(c2nc(C(C)(C)C)nc3c2CCC3)CC1,8 +545,CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21,36 +546,CC(C)n1c(Oc2ccccc2Cl)nc2c1c(=O)n(C)c(=O)n2C,10 +547,CC(C)n1cc(C(=O)NCCc2c[nH]c3ccccc23)c2ccccc2c1=O,10 +548,CC(C)n1cc(C(=O)O)cn1,5 +549,CC(C)n1cc(S(=O)(=O)N2CCN(C)CC2c2ccccc2)cn1,8 +550,CC(C)n1cc(S(=O)(=O)NC2CCC(F)(F)CC2)cn1,18 +551,CC(C)n1ccc(C(=O)O)n1,8 +552,CC(C)n1ccc(CC(=O)O)n1,8 +553,CC(C)n1ccc2c(NC(=O)c3cn(C)c(=O)c4ccccc34)cccc21,8 +554,CC(C)n1ccnc1C(=O)O,5 +555,CC(C)n1cnc(C(=O)O)c1,13 +556,CC(C)n1cnc(S(=O)(=O)N2CCC(C(=O)N3CCN(c4cccc(Cl)c4)CC3)CC2)c1,11 +557,CC(C)n1cnc2c(NCc3nc4c(F)c(F)ccc4[nH]3)nc(N3CCCC[C@H]3CCO)nc21,12 +558,CC(C)n1cnc2c(Nc3cccc(Cl)c3)nc(N[C@H]3CCCC[C@@H]3N)nc21,5 +559,CC(C)n1cnc2cc(CNC(=O)c3ccc4c(c3)OCO4)ccc21,8 +560,CC(C)n1cnnc1CNC(=O)C1CCOc2ccccc21,21 +561,CC(C)n1nc(-c2cnc(N)c(OC(F)(F)F)c2)cc1C1[C@H]2CN(C3COC3)C[C@@H]12,5 +562,CC(C)n1nc(C(=O)N2CCN(c3ccccn3)CC2)c2ccccc2c1=O,8 +563,CC(C)n1nc(CNC(=O)c2ccc(F)c(F)c2)c2ccccc21,19 +564,CC(C)n1ncc(C(=O)O)c1C1CC1,8 +565,CC(C)n1nccc1-c1ncccc1COc1cccc(O)c1C=O,13 +566,CC(C)n1nccc1C(=O)O,14 +567,CC(C1CC1)n1cnc2c(NCc3cccc(C(F)(F)F)c3)nc(NCCN(C)C)nc21,8 +568,CC(CC(=O)N1CCC(NC(=O)C2CC2)CC1)c1ccccc1,8 +569,CC(CC(=O)O)c1cnn(C)c1,8 +570,CC(CC(=O)O)n1cccn1,13 +571,CC(CC(O)C(O)C(C)(C)O)C1CCC2(C)C3CCC4C(C)(C(=O)OC5OC(CO)C(O)C(O)C5O)C(O)CC(O)C45CC35CCC12C,16 +572,CC(CCC(OC1OCC(O)C(O)C1O)C(C)(C)OC1OC(CO)C(O)C(O)C1O)C1CC[C@@]2(C)C3C(O)CC4C(C)(C)C(OC5OC(CO)C(OC6OC(CO)C(O)C(O)C6O)C(O)C5O)CC(O)[C@@]45C[C@@]35CC[C@]12C,2 +573,CC(CCC1(C)C(C)CCC2(C)C(C(=O)O)=CC(=O)CC21)CC(=O)O,13 +574,CC(CCCNCCO)Nc1ccnc2cc(Cl)ccc12,18 +575,CC(CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1,35 +576,CC(CCc1ccccc1)NC(=O)Cc1cc(-c2cccs2)on1,8 +577,CC(CCc1ccccc1)NC(C)C(O)c1ccc(O)cc1,26 +578,CC(CN(C)C(=O)C1CCCC1(C)C)c1nn[nH]n1,18 +579,CC(CN(C)Cc1ccccc1)OC(=O)c1ccc(F)cc1,8 +580,CC(CN1C(C)CCCC1C)OC(=O)c1ccc(Cl)cc1Cl,16 +581,CC(CN1CCCC1)OC(=O)C(c1ccccc1)c1ccccc1,8 +582,CC(CN1CCCC1=O)NC(=O)c1ccc(OC(F)(F)F)cc1,12 +583,CC(CNC(=O)N1CCC(NC(=O)C2CC2)CC1)c1nc(-c2ccccc2)no1,16 +584,CC(CNC(=O)N1CCC2(CCO2)CC1)c1nccs1,8 +585,CC(CNC(=O)c1ccc2[nH]c(=O)n(C)c2c1)Cc1cccs1,13 +586,CC(CNCC1(c2ccc3c(c2)OCO3)CCOCC1)c1ccccc1,8 +587,CC(CNCc1ccc(Cl)c(Cl)c1)Oc1ccccn1,8 +588,CC(CNCc1cccc(Cl)c1Cl)Oc1ccccn1,8 +589,CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1,23 +590,CC(C[N+](C)(C)C)OC(N)=O,10 +591,CC(Cc1cc2ccccc2o1)NC(=O)NCc1cccs1,13 +592,CC(Cc1ccc2c(c1)CCO2)NC(=O)NCc1cccs1,16 +593,CC(Cc1ccccc1)NC(=O)CN1C(=O)c2ccccc2S1(=O)=O,13 +594,CC(Cc1ccnn1C)C(=O)O,8 +595,CC(Cc1cnc[nH]1)C(=O)O,22 +596,CC(Cc1cnn(C)c1)C(=O)O,8 +597,CC(Cc1nc2c(cnn2-c2ccccc2Cl)c(=O)[nH]1)C(F)(F)F,13 +598,CC(Cn1ncc2ccccc21)C(=O)Nc1ccc(F)cc1,25 +599,CC(F)(F)c1cc(F)ccc1-c1sc2cc(O)ccc2c1Oc1ccc(/C=C/C(=O)O)cc1,5 +600,CC(N(C)Cc1nnc2n1CCCCC2)C(C)(C)O,8 +601,CC(N)=NCCCC[C@H](N)C(=O)O,5 +602,CC(NC(=O)C(Cc1ccccc1)Cc1ccccc1)c1ccc2c(c1)CC(=O)N2,15 +603,CC(NC(=O)CC(C)(C)C)C(=O)N1CCN(c2ccccn2)CC1,8 +604,CC(NC(=O)CC1(O)CCCCC1)C1CCOCC1,18 +605,CC(NC(=O)CCC1COc2ccccc2O1)c1ccccc1,8 +606,CC(NC(=O)CCc1ccccc1)c1ccc2ccccc2c1,5 +607,CC(NC(=O)CCn1cnc2c(N)ncnc21)c1ccccc1,18 +608,CC(NC(=O)Cc1ccc(-c2ccccc2)cc1)c1ccccc1,8 +609,CC(NC(=O)Cn1nnc(-c2ccccc2)n1)c1ccccc1,14 +610,CC(NC(=O)N1CC(c2ccccc2)C2COCCC21)c1ccc(NC(=O)NC2CC2)cc1,22 +611,CC(NC(=O)[C@H]1CCCC(=O)N1)c1nc(C(C)(C)C)cs1,25 +612,CC(NC(=O)c1cc2cc(Cl)ccc2[nH]1)c1cccc(N2CCOC2=O)c1,28 +613,CC(NC(=O)c1ccc(-c2cccs2)nc1)c1ccccc1,13 +614,CC(NC(=O)c1ccc(-c2ccn[nH]2)s1)C1(N2CCOCC2)CCCC1,16 +615,CC(NC(=O)c1ccc(Cl)cc1)c1nnc2ccccn12,13 +616,CC(NC(=O)c1cccc(CC#N)c1)c1ccccc1NS(C)(=O)=O,13 +617,CC(NS(=O)(=O)c1ccc(Br)cc1)C(=O)Nc1ccccc1Sc1ccccc1,6 +618,CC(Nc1ccc(Br)cc1)C(=O)N/N=C/c1c[nH]c2ccccc12,16 +619,CC(Nc1cccc(Oc2ccccc2)c1)C1(O)CCOCC1,13 +620,CC(O)(CNC(=O)C1(c2ccccc2)CCOCC1)c1cccs1,21 +621,CC(O)(CNC(=O)CCCc1ccccc1)Cc1ccco1,10 +622,CC(O)(CNC(=O)NCCCc1ccccc1)Cc1ccsc1,26 +623,CC(O)(CNCc1cnc(C2CCCO2)s1)c1ccc(F)cc1,13 +624,CC(O)(Cn1cc(C(F)(F)F)ccc1=O)C(=O)O,16 +625,CC(O)(c1ccccc1)C(Cc1ccc(Cl)cc1)n1cncn1,12 +626,CC(O)C(=O)N1CCN(C(C)(CO)c2ccc(Br)cc2)CC1,5 +627,CC(O)C(O)(C(=O)OCc1ccccc1NC(=O)CCC(=O)O)C(C)O,15 +628,CC(O)CN(CCN(CC(C)O)CC(C)O)CC(C)O,7 +629,CC(OC(=O)c1ccc2ccccc2n1)C(=O)c1ccccc1,13 +630,CC(Oc1cccc(F)c1)C(=O)N1CCC(N2CCN(C(C)C)CC2)CC1,8 +631,CC(Oc1ccccc1)C(=O)N1CCc2c(nc3cc(-c4ccccc4)[nH]n3c2=O)C1,13 +632,CC(Oc1ccccc1)C(=O)NCC1(c2cccs2)CCOCC1,8 +633,CC(Oc1ccccc1)C(=O)Nc1nnc(CC(C)(C)C)s1,13 +634,CC(Sc1nc(=O)cc(-c2ccccc2)[nH]1)c1ccccc1,13 +635,CC(c1cc(F)ccc1F)N(C)S(=O)(=O)c1ccc2[nH]c(=O)[nH]c(=O)c2c1,8 +636,CC(c1ccc(-c2cnc3c(-c4ccc(S(N)(=O)=O)c5ccccc45)cnn3c2)cc1)N1CCCC1,5 +637,CC(c1ccc(F)c(F)c1)N(C)C(=O)c1cn(Cc2cccc(F)c2)nn1,5 +638,CC(c1ccccc1)C1CC(=O)N(c2ccc(Cl)c(Cl)c2)C1=O,4 +639,CC(c1ccccc1F)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1,17 +640,CC(c1ccncc1)N(C)C(=O)c1ccn(C(C)C)n1,8 +641,CC(c1nc2ccccc2s1)N1CCN(CCC(=O)O)CC1,8 +642,CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2[nH]ncc2c1)c1ccc(F)cc1Cl,12 +643,CC/C(=C(/c1ccc(O)cc1)c1ccc(OCCNC)cc1)c1ccccc1,5 +644,CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCNC)cc1)c1ccccc1,15 +645,CC/C(=N/NC(=O)c1c(-c2ccccc2)noc1C)c1ccc(C)o1,20 +646,CC/C(=N/NC(=O)c1csc2c1CCCC2)c1ccc(C)o1,13 +647,CC/C=C/C(O)C(O)C1=C(C)C(=O)C2(O1)C(=O)NC(OC)(C(=O)c1ccccc1)C2O,3 +648,CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC(O)COC1OC(CO)C(O)C(O)C1O,10 +649,CC/C=C\CC1C(=O)C=CC1(CCCCCCCC(=O)O)OC(C)=O,5 +650,CC/C=C\[C@H](O)[C@H](O)C1=C(C)C(=O)[C@]2(O1)C(=O)N[C@@](OC)(C(=O)c1ccccc1)[C@@H]2O,5 +651,CC1(C(=O)O)CCC(C(=O)N2CCc3ccccc32)C1(C)C,13 +652,CC1(C)C(/C=C/C=C/C=C/C=C2\N(CCCCS(=O)(=O)O)c3ccc4ccccc4c3C2(C)C)=[N+](CCCCS(=O)(=O)[O-])c2ccc3ccccc3c21,10 +653,CC1(C)C(=O)NCCN1C(=O)c1ccc(C(=O)c2ccccc2)cc1,5 +654,CC1(C)C(C(=O)N2CCC(C(=O)O)CC2)C1(C)C,16 +655,CC1(C)C(C(=O)NCC2CCN(S(C)(=O)=O)C2)C1(C)C,21 +656,CC1(C)C(C(=O)Nc2ccc(S(=O)(=O)c3ccc(NC(=O)C4C(C)(C)C4(C)C)cc3)cc2)C1(C)C,25 +657,CC1(C)C(C(F)(F)F)CCN1C(=O)c1ccnc(C(=O)O)c1,21 +658,CC1(C)C(O)CC[C@@]2(C)C1CC[C@](C)(O)C2COc1ccc2ccc(=O)oc2c1,28 +659,CC1(C)CC(=O)C2=C(C1)Nc1ccccc1NC2c1ccccn1,27 +660,CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1cc2ccccc2[nH]c1=O,5 +661,CC1(C)CC(=O)C=C(NCCN2CCN(C(=O)Cc3ccc(Cl)cc3)CC2)C1,15 +662,CC1(C)CC(=O)C=C(NNC(=O)c2ccc(C(C)(C)C)cc2)C1,14 +663,CC1(C)CC(=O)C=C(Nc2ccc3c(c2)Cc2ccccc2-3)C1,10 +664,CC1(C)CC(=O)c2c(nn(-c3ccccc3)c2-c2cccnc2)C1,12 +665,CC1(C)CC(C(=O)NCc2coc3ccccc23)C1,5 +666,CC1(C)CC(NC(=O)C(C)(C)Oc2ccc(Cl)cc2)CC(C)(C)N1,8 +667,CC1(C)CC(NC(=O)C2CC(C(=O)O)=NN2c2ccccc2)CCO1,5 +668,CC1(C)CC(NC(=O)C2CC3CCCC(C2)C3=O)CC(C)(C)N1,13 +669,CC1(C)CC(NC(=O)CCc2nc(-c3cccs3)no2)c2ccc(F)cc2O1,16 +670,CC1(C)CC(NC(=O)Cn2ccc(C(F)(F)F)n2)C(C)(C)O1,13 +671,CC1(C)CC(NC(=O)NC2CCOC(C3CC3)C2)c2ccccc21,17 +672,CC1(C)CC(NC(=O)NCC2(c3ccc(F)cc3)CC2)CCO1,19 +673,CC1(C)CC(c2nc(-c3ncn[nH]3)no2)c2ccccc2O1,13 +674,CC1(C)CC2C3=CCC4[C@@]5(C)CC[C@H](OC6OCC(O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(C)(C)C5CC[C@@]4(C)[C@]3(C)C[C@H](O)[C@@]2(CO)[C@H](OC(=O)c2ccccc2)C1,5 +675,CC1(C)CC2CC(C)(CN2S(=O)(=O)c2cccc(N)c2)C1,16 +676,CC1(C)CCC(=O)c2c1n(Cc1ccccc1)c1ccccc21,8 +677,CC1(C)CCC(C)(C)c2cc(Cn3cccn3)c(/C=C/c3ccc(C(=O)O)cc3)cc21,8 +678,CC1(C)CCC(NC(=O)c2ccnn2C2CCCC2)(C(N)=O)CC1,16 +679,CC1(C)CCC2(C(=O)OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1O,2 +680,CC1(C)CCCCC1NCc1csc(-c2cccc(C(=O)O)c2)n1,10 +681,CC1(C)CCN(S(=O)(=O)N2CCOC(C)(C)C2)C(C(=O)O)C1,13 +682,CC1(C)CC[C@]2(C(=O)O)CCC3=C(CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(C(=O)O)[C@@H]5CC[C@@]34C)[C@@H]2C1,8 +683,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1,22 +684,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5CC[C@]43C)[C@@H]2[C@@H]1O,8 +685,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5[C@H](O)C[C@]43C)[C@@H]2C1,5 +686,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@](C)(CO)C5CC[C@]43C)[C@@H]2[C@@H]1O,9 +687,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)c6ccccc6C(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,21 +688,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,20 +689,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2[C@@H]1O,10 +690,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5[C@H](O)C[C@]43C)[C@@H]2C1,11 +691,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)C2C1,10 +692,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1,11 +693,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,17 +694,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,7 +695,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1,17 +696,CC1(C)CC[C@]2(C(=O)n3ccnc3)CC[C@]3(C)[C@H](C(=O)C=C4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,8 +697,CC1(C)CC[C@]23CO[C@@]4(CCC5[C@@]6(C)CC[C@H](O[C@@H]7OC[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@@](C)(CO)C6CC[C@@]5(C)[C@]4(C)C[C@H]2OC2OCC(O)C(O)C2O)C3C1,7 +698,CC1(C)CN(C(=O)Cc2ccc(-n3cnnn3)cc2)C[C@]2(C[C@@H]3CC[C@H]2C3)O1,15 +699,CC1(C)CN(C(=O)NCC2=CCCCC2)CCC1O,8 +700,CC1(C)CN(C(=O)OC(C)(C)C)CCN1,5 +701,CC1(C)CN(c2ncnc3sc4c(c23)CCC4)CCS1(=O)=O,6 +702,CC1(C)CN2C(CSC(=NC3CCCCC3)NC3CCCCC3)=CSC2=N1,5 +703,CC1(C)COC(C(C)(C)c2ccc(Br)cc2)=N1,8 +704,CC1(C)Cc2c(sc(NC(=O)N3CCCCC3)c2C#N)CO1,10 +705,CC1(C)Cc2cccc(OCC(=O)N3CCC4CN(c5ccccn5)CC43)c2O1,8 +706,CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CCl)O1,22 +707,CC1(C)O[C@@H]2[C@@H](CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1,15 +708,CC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1ccc(N)nc1=O,10 +709,CC1(C)O[C@H]2[C@H](n3ccc4c(Cl)ncnc43)O[C@H](CO)[C@@]2(C)O1,10 +710,CC1(C)Oc2ncnc(N)c2N=C1c1ccc(C23CCC(CC(=O)O)(CC2)CC3)cc1,16 +711,CC1(C)SCCN(S(=O)(=O)c2ccc(OCC#CCO)cc2)[C@H]1C(=O)NO,10 +712,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCN(S(C)(=O)=O)C3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O,29 +713,CC1(C)c2cccc(C(=O)NO)c2CN1c1cnc(C(F)(F)F)cn1,8 +714,CC1(CCOC2OC(CO)C(O)C(O)C2O)CCC23OC2(C1)C(O)CC1C(C)(C(=O)O)CCCC13C,10 +715,CC1(CNC(=O)c2cccc(C(F)(F)F)c2)CCOCC1,27 +716,CC1(O)CCCN(C2CCN(c3ccccc3C(F)(F)F)C2=O)C1,18 +717,CC12CC(CN3CCOC4(CCS(=O)(=Nc5ccccc5)CC4)C3)(CO1)C2,8 +718,CC1=C(C(=O)N2CCN(S(=O)(=O)c3ccc(C(=O)O)cc3)CC2)CCC1,13 +719,CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)cc2)NC(=O)N1,10 +720,CC1=C(C(=O)OC2CCCC2)C(c2cccc(I)c2)NC(=O)N1,13 +721,CC1=C(C(=O)OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)C(C)(C)CCC1,14 +722,CC1=C(C(=O)O[C@@H]2O[C@H](COC3OCC(O)C(O)C3O)[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)CCC1,17 +723,CC1=C(C(=O)c2ccccc2)C(c2ccccc2)NC(=S)N1,10 +724,CC1=C(CCCCC(=O)O)COC1=O,5 +725,CC1=C(CO)C2(C)CCCC(C)(C)C2C(O)C1O,4 +726,CC1=C2C(=O)C=C(CO)[C@@H]2[C@H]2OC(=O)[C@H](C)[C@@H]2[C@@H](O)C1,10 +727,CC1=C2C(O)C(=O)OC(c3ccoc3)C2(C)CCC1O,5 +728,CC1=C2C[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]2CC[C@]12O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C,7 +729,CC1=CC(=O)[C@@H](O)[C@]2(C)[C@H]3[C@@H](O)[C@H](O)[C@@]4(CO)OC[C@@]35[C@@H](C[C@@H]12)OC(=O)[C@H](O)[C@]54O,14 +730,CC1=CC2/C=C(\C)CCC(O)C(O)/C=C/C(=O)OC23C(=O)NC(CC(C)C)C3C1C,8 +731,CC1=CC2/C=C(\C)CC[C@@H](O)[C@@H](O)[C@@H]3O[C@@H]3C(=O)[C@]23C(=O)N[C@@H](CC(C)C)[C@@H]3[C@@H]1C,8 +732,CC1=CC2=C(C=O)C(=O)[C@](C)(O)[C@@H](O)C2=CO1,5 +733,CC1=CC2C=C(C)C(C)C3C(CC(C)C)NC(=O)C23C(=O)C=CC(O)C(O)CC1,10 +734,CC1=CC2C=C(C)C(C)C3C(CC(C)C)NC(=O)C23OC(=O)C=CCC(O)CC1,13 +735,CC1=CCC2C(C)(CO)CCCC2(CO)C1CO,9 +736,CC1=C[C@@H]2[C@H]3[C@@H]4O[C@@](C)(CC[C@H]4O)[C@H]3CC(=O)[C@]23C(=O)N[C@@H](CC(C)C)[C@@H]3[C@@H]1C,5 +737,CC1=C[C@H](O)[C@H]2C(C)(C)CCC[C@]2(C)[C@@]1(O)CO,4 +738,CC1=NCCc2c1[nH]c1cc(O)ccc21,10 +739,CC1=NN(C)C(=O)C1CC(=O)O,21 +740,CC1=NN(c2ccccc2)C(=O)C1,23 +741,CC1=NNC(=O)C(CC(=O)Nc2ccc(I)cc2)C1,10 +742,CC1=NNC(=O)C1CCC(=O)O,18 +743,CC1C(C(=O)O)CCN1S(=O)(=O)c1ccc2c(c1)CC(C)(C)O2,13 +744,CC1C(O)C(O)C2C(C(=O)OCCc3ccc(O)cc3)=COC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C12,18 +745,CC1C2=CC(=O)OC2(O)CC2C1C(O)CC1C(C)(CO)CCCC21C,13 +746,CC1CC(=O)C2=C(CCC3(O)C(O)c4c(O)cccc4C(=O)C23O)C1,10 +747,CC1CC(=O)C2C(O)(C1)CC(O)C13OC1c1c(O)cccc1C(=O)C23O,9 +748,CC1CC(=O)C2C(O)(C1)CC(O)C13OC21C(=O)c1cccc(O)c1C3O,33 +749,CC1CC(=O)Nc2ccccc2N1C(=O)Cc1ccc(Cl)cc1,5 +750,CC1CC(=O)c2cnc(N3CCN(Cc4ccccc4)CC3)nc2C1,5 +751,CC1CC(C(=O)N2CCC(C3CCOC3)C2)CC(=O)N1,5 +752,CC1CC(C)C(C(=O)N2CCC3(CNC(=O)C3)C2)O1,8 +753,CC1CC(C)CN(C(=O)C2CCCN(S(C)(=O)=O)C2)C1,8 +754,CC1CC(C)CN(C(=O)C2CCCc3sc(NC(=O)c4ccc5c(c4)OCO5)nc32)C1,14 +755,CC1CC(C)CN(C(=O)CCCOc2ccc(Cl)cc2Cl)C1,8 +756,CC1CC(C)CN(S(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)C1,26 +757,CC1CC(C)N(C(=O)C2CCC(C(=O)O)CC2)C1,8 +758,CC1CC(N)CCN1Cc1cc(-c2ccccc2)n[nH]1,8 +759,CC1CC1C(=O)Nc1ccc(C(=O)N=S(C)(C)=O)cc1,10 +760,CC1CC2(O)OC(=O)C3=C2C(CCC3)[C@@]12C[C@@H](c1ccoc1)OC2=O,10 +761,CC1CCC(=O)CC(SCC(O)C(=O)O)CCC(=O)O1,15 +762,CC1CCC(N2CC(C(=O)Nc3cn[nH]c3-c3ccccc3)CC2=O)CC1,16 +763,CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)C[C@@H](O)[C@@H](O)C(C)(CO)C5CCC43C)C2C1(C)O,10 +764,CC1CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C(=O)O)C(=CCC4C5(C)CCC(OC6OC(C)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1C,10 +765,CC1CCC2(C)C(CC(O)C(O)C23CO3)C1(C)CCC1=CC(=O)OC1O,5 +766,CC1CCC2(C)C(CC(O)C(O)C23CO3)C1(C)CCC1=CC(O)OC1=O,16 +767,CC1CCC2(CO)C(C(=O)O)=CCCC2C1(C)CCC(CO)CCO,20 +768,CC1CCC2(NC1)OC1C(O)C3C4CCC5CC(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CCC5(C)C4CCC3(C)C1C2C,20 +769,CC1CCC2C(C)(C)C(O)CCC2(C)C12Cc1c(O)cc3c(c1O2)C(N)=NC3,19 +770,CC1CCCCC1CC(=O)N1CCC(C#N)(c2ccccn2)CC1,8 +771,CC1CCCCC1CNC(=O)c1noc2c1CCCC2,8 +772,CC1CCCCN1CC(=O)Nc1ccc(F)c(NC(=O)c2cnn(C)c2C(F)F)c1,52 +773,CC1CCCN(C(=O)c2ccc(COc3ccccc3Cl)o2)C1,13 +774,CC1CCCN(CCCNC(=O)c2cccc(CN3C(=O)C4CCCN4C(=O)c4ccccc43)c2)C1,8 +775,CC1CCCN(S(=O)(=O)c2cnn(Cc3ccccc3)c2)C1,16 +776,CC1CCCn2c(CC(=O)O)cnc21,8 +777,CC1CCN(C(=O)CCNS(=O)(=O)c2ccc(Cl)cc2)CC1,14 +778,CC1CCN(C(=O)CN(c2ccccc2Cl)S(C)(=O)=O)CC1,8 +779,CC1CCN(C(=O)CN2CCN(c3ccc4c(c3)OCO4)C2=O)CC1,8 +780,CC1CCN(C(=O)N2C[C@@H](CNC(=O)C3CC3)[C@H](c3cncn3C)C2)CC1,16 +781,CC1CCN(C(=O)c2ccc(C(=O)N3CCC(C)CC3)cc2)CC1,5 +782,CC1CCN(C(=O)c2ccccc2NC(=O)C2CCCCC2)CC1,5 +783,CC1CCN(C2CC(=O)N(c3ccc4c(c3)OCO4)C2=O)CC1,8 +784,CC1CCN(C2CCC(NC(=O)CC3COc4ccccc4O3)CC2)CC1,8 +785,CC1CCN(CC(O)COc2ccc3ccccc3c2)CC1,8 +786,CC1CCN(Cc2nnc(SCC(=O)c3cccs3)o2)CC1,13 +787,CC1CCN(c2ccc(CNC(=O)N3CCC(O)CC3)cn2)CC1,8 +788,CC1CCN(c2ccc(N3CCN(C(=O)c4cccs4)CC3)nn2)CC1,6 +789,CC1CCN(c2cnn(CC(=O)Nc3cccc(Cl)c3F)c(=O)c2Cl)CC1,9 +790,CC1CCN(c2nc(Nc3ccccc3)c3cnn(C)c3n2)CC1,14 +791,CC1CC[C@]2(C(=O)O)CC[C@]3(C(=O)O)C(=CCC4[C@@]5(C)CC[C@H](OC6OC(C)C(O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(C)(C)C5CC[C@]43C)C2C1C,12 +792,CC1CCc2c(N3CCC(O)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23,25 +793,CC1CCc2cc(F)cc3c(=O)c(C(=O)O)cn1c23,5 +794,CC1CN(C(=O)CCN2C(=O)c3ccccc3C2=O)CC(C)O1,8 +795,CC1CN(C(=O)CCOc2ccccc2Br)CCN1CCO,8 +796,CC1CN(C(=O)NCc2ccc(-n3ccnc3)nc2)CC(c2ccccc2)O1,18 +797,CC1CN(C(=O)NCc2ccccc2OC2CCCC2)CC(=O)N1C,5 +798,CC1CN(C(=O)N[C@@H](C)c2cncc(F)c2)CC1N1CCOCC1,5 +799,CC1CN(C(=O)c2c(O)cccc2F)CC2(CCOC2)O1,13 +800,CC1CN(C(=O)c2nn(C)c3c2CCCC3)CC1N1CCOCC1,8 +801,CC1CN(Cc2nc(Cc3ccccc3)no2)CCN1,9 +802,CC1CN(c2ccc(NC(=O)c3ccc(N4CCOCC4)nc3)cn2)CC(C)O1,17 +803,CC1CN(c2nc(-c3ccccc3)no2)CC(=O)N1C,5 +804,CC1CN2CCCC2CN1C(=O)NCc1ccc2c(c1)OCCCO2,5 +805,CC1CN=C2C=C(N3CCN(C(=O)Nc4ccc(C(F)(F)F)cc4)CC3)N=CN21,16 +806,CC1COC2(CCN(c3nc(=O)c4cc(C(F)(F)F)cc([N+](=O)[O-])c4s3)CC2)O1,5 +807,CC1COc2ccccc2CN1C(=O)c1csc(C2CC2)n1,8 +808,CC1Cc2ccccc2N1C(=O)C1CCN(C(=O)C(C)(C)C)CC1,8 +809,CC1Cc2ccccc2N1C(=O)C1CCN(C(=O)c2cc(-c3ccncc3)n[nH]2)CC1,20 +810,CC1Cn2nc(C(=O)N3CCC(Cc4ccccc4)CC3)cc2CN1,8 +811,CC1OC(CCO)CC2(O)C(=O)c3cccc(O)c3C(=O)C12O,10 +812,CC1OC(OC2C(C)OC(c3c(O)cc(OC4OC(CO)C(O)C4O)c(C(=O)CCc4ccc(O)cc4)c3O)C(O)C2O)C(O)C(OC(=O)/C=C/c2ccc(O)cc2)C1O,16 +813,CC1OC(OC2C(O)C(COC(=O)/C=C/c3ccc(O)c(O)c3)OC(OCCc3ccc(O)c(O)c3)C2O)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O,10 +814,CC1OC(OC2C(O)C(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(COC7OC(CO)C(O)C(O)C7O)CC(O)C6(C)CCC45C)C3(C)C)OC(C(=O)O)C2O)C(O)C(O)C1OC1OCC(O)C(O)C1O,27 +815,CC1OC(OC2C(OC3C(OC4C(OC5CCC6(C)C(CCC7(C)C6CC=C6C8CC(C)(C(=O)O)CCC8(C)CCC67C)C5(C)CO)OC(C(=O)O)C(O)C4O)OC(C(=O)O)C(O)C3O)OC(C(=O)O)C(O)C2O)C(O)C(O)C1O,11 +816,CC1OC(OC2C(OC3C(O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5[C@@H]7CC(C)(C)C[C@@H](O)[C@]7(C)CC[C@]56C)C4(C)C)OC(C(=O)O)C(O)C3O)OC(CO)C(O)C2O)C(O)C(O)C1O,17 +817,CC1OC(OC2CCC3(C)C(CCC4(C)C3C=CC35OCC6(CCC(C)(C)CC63)CCC45C)C2(C)CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1OC1OC(CO)C(O)C(O)C1O,8 +818,CC1OC(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(C(=O)OC5OC(CO)C(O)C(O)C5O)CCC34C(=O)O)C2(C)C)C(O)C(O)C1O,16 +819,CC1OC(O[C@H]2CC[C@@]3(C)C(CC[C@]4(C)C3CC=C3C5CC(C)(C)CC[C@]5(C(=O)OC5OC(CO)C(OC6OCC(OC7OCC(O)C(O)C7O)C(O)C6O)C(O)C5O)CC[C@]34C)C2(C)C)C(O)C(O)C1OC1OC(CO)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O,5 +820,CC1OC(Oc2cc(O)c3c(=O)c(OC4OCC(O)C(O)C4O)c(-c4ccc(O)cc4)oc3c2)C(O)C(O)C1O,10 +821,CC1OC(Oc2cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc3c2C2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,16 +822,CC1OC(Oc2ccc(-c3cc(=O)c4c(O)cc(OC5OC(CO)C(O)C(O)C5O)cc4o3)cc2)C(O)C(O)C1O,17 +823,CC1OCCN(Cc2nc3sc4c(c3c(=O)[nH]2)CCC4)C1C,8 +824,CC1SC(N/N=C/c2cccc(Br)c2)=NC1=O,13 +825,CC1c2cc3c(cc2C2(CCCC2)CN1C(=O)Nc1ccc(F)c(C(N)=O)c1)OCCO3,26 +826,CCC(=O)N1CCCc2ccc(NC(=O)c3ccccc3C(F)(F)F)cc21,28 +827,CCC(=O)N1CCN(c2nc3c(s2)CC(C(=O)N2CCC(C)CC2)CC3)CC1,16 +828,CCC(=O)N1CCc2c(C(=O)N3CCN(c4ccccc4OC)CC3)cccc21,5 +829,CCC(=O)NC(C)C(=O)Nc1cccc(-c2n[nH]c(=O)[nH]2)c1,23 +830,CCC(=O)NC/C=C1/CCc2ccc3c(c21)CCO3,5 +831,CCC(=O)NCCC1CCc2ccc3c(c21)CCO3,5 +832,CCC(=O)NCC[C@@H]1CCc2ccc3c(c21)CCO3,16 +833,CCC(=O)NNC(=O)c1ccc(-n2nnnc2C2(Nc3ccccc3)CCCCC2)cc1,13 +834,CCC(=O)Nc1ccc(/C(C)=N/NC(=O)c2ccc(C)s2)cc1,10 +835,CCC(=O)Nc1ccc(C(=O)N/N=C/c2sccc2C)cc1,16 +836,CCC(=O)Nc1ccc(OC(=O)c2ccccc2Br)cc1,5 +837,CCC(=O)Nc1nc2ccc(NC(=O)c3cccnc3)cc2s1,16 +838,CCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,29 +839,CCC(=O)c1ccc(OCc2nc(N)nc(N3CCOCC3)n2)cc1,8 +840,CCC(C(=O)N1CCN(c2nccs2)C(=O)C1)c1ccccc1,8 +841,CCC(C(=O)N1CCc2c(cnc3cc(C)nn23)C1)c1ccccc1,8 +842,CCC(C(=O)NC1CCc2nc(N(C)C)ncc2C1)c1ccccc1,8 +843,CCC(C(=O)NCCC(O)c1cc(C)oc1C)c1ccccc1,5 +844,CCC(C(=O)NCc1cc(-c2ccccn2)nn1C)c1ccccc1,8 +845,CCC(C(=O)NCc1cc(C)nc(N2CCCC2)n1)c1ccccc1,8 +846,CCC(C(=O)NCc1cccs1)N1C(=O)CCCc2ccccc21,5 +847,CCC(C(=O)NCc1nccc(N2CCCCC2)n1)c1ccccc1,8 +848,CCC(C(=O)Nc1sc2c(c1C(N)=O)CCCC2)c1ccccc1,13 +849,CCC(C(=O)O)N(C)C(=O)CC1CC2CCC1C2,10 +850,CCC(C(=O)O)N(C)C(=O)c1ccc(C)cc1Cl,9 +851,CCC(C(=O)O)n1cc(C)cn1,9 +852,CCC(C(=O)O)n1ccc(C)n1,8 +853,CCC(C(=O)O)n1cccn1,12 +854,CCC(C(=O)O)n1nccc1C,8 +855,CCC(C(=O)OC)n1cnc2c(nnn2-c2ccccc2)c1=O,8 +856,CCC(C)(C#N)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,5 +857,CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(N)c1,9 +858,CCC(C)(C)N=C(NC#N)Nc1cccnc1,15 +859,CCC(C)(CNS(=O)(=O)c1ccc(F)cc1F)C(=O)O,8 +860,CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2=CN1CCCC(=O)O,13 +861,CCC(C)C(=O)C(=O)O,4 +862,CCC(C)C(=O)Oc1cc(C)ccc1C1(COC(=O)C(C)C)CO1,10 +863,CCC(C)C(CC(O)CC(=O)O)OC(=O)CC(O)CC(OC1OC(CO)C(O)C1O)C(C)CC,18 +864,CCC(C)C(CO)NC(=O)Cn1ccc2c(cnc3ccnn32)c1=O,36 +865,CCC(C)C(NC(=O)NCc1ccccc1)c1nc2ccccc2[nH]1,21 +866,CCC(C)C(NC(=O)OC(C)(C)C)c1nnc(S(=O)(=O)Cc2c(F)cccc2Cl)o1,16 +867,CCC(C)C(NC(=O)c1ccc2nc(-n3cccc3)sc2c1)C(=O)O,13 +868,CCC(C)C1NC(=O)C2CCCN2C(=O)C(C(C)C)NC(=O)c2ccccc2NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(C)NC(=O)C(C(C)O)NC1=O,18 +869,CCC(C)CCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O,7 +870,CCC(C)N(CC(=O)O)C(=O)c1ccc(F)cc1,13 +871,CCC(C)NC(=O)CCCn1nc(-c2cccs2)ccc1=O,8 +872,CCC(C)NC(=O)CCn1c(=O)c2ccccc2n2c(=O)n(Cc3cccc(OC)c3)nc12,7 +873,CCC(C)NC(=O)Cn1cnc2c(sc3nc(C)cc(C)c32)c1=O,5 +874,CCC(C)NC(=O)c1ccc(Cn2nc(C)c(S(=O)(=O)N(C)C)c2C)cc1,10 +875,CCC(C)NCc1cc(Cl)c(OCc2cccs2)c(OC)c1,8 +876,CCC(C)OC(=O)c1c(N)n(C2CCCCC2)c2nc3ccccc3nc12,16 +877,CCC(C)Oc1ccc(OCCSc2nc3ccccc3[nH]2)cc1,21 +878,CCC(C)[C@@H](CO)NC(=O)C1CCN(c2ccc3nnnn3n2)CC1,19 +879,CCC(C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@@H](OC)[C@H](NC)[C@@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2,11 +880,CCC(C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2,13 +881,CCC(C)n1ccc(C(=O)O)n1,16 +882,CCC(C)n1nccc1C(=O)O,8 +883,CCC(C)n1nnc2cc(S(=O)(=O)N(C)CC(=O)NCCc3c[nH]c4ccccc34)ccc21,18 +884,CCC(CC)(CNC(=O)c1nc2ncccn2n1)C(=O)O,18 +885,CCC(CC)C(=O)NCCNc1ccc(Nc2cccc(C)n2)nn1,45 +886,CCC(CC)C(=O)Nc1nc2ccccc2n1CCc1ccccn1,12 +887,CCC(CC)n1nccc1C(=O)NC(C(=O)OC)c1cccc(O)c1,26 +888,CCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C,16 +889,CCC(NC(=O)N1C2CCC1C(CO)C2)c1ccc(Cl)cc1,24 +890,CCC(NC(=O)c1ccc(CNC(=O)C2CCCO2)cc1)C(=O)O,5 +891,CCC(O)CC1CCC(C(C)C(=O)OC(C)CC2CCC(C(C)C(=O)OC(C)CC3CCC(C(C)C(=O)OC(C)CC4CCC(C(C)C(=O)O)O4)O3)O2)O1,26 +892,CCC(O)CCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,3 +893,CCC1(C(=O)O)CCN(S(=O)(=O)c2cnc[nH]2)C1,13 +894,CCC1(C)COCCN1C(=O)c1cc(-n2cccn2)ccn1,8 +895,CCC1(C)COCCN1C(=O)c1ccc(-n2cnnc2)cc1,6 +896,CCC1(CC)CN(C(=O)c2ccc(=O)n(C)n2)c2ccccc21,8 +897,CCC1(CC)NC(=O)N(CC(=O)N(C)C(C)c2cc3ccccc3o2)C1=O,5 +898,CCC1(CC)NC(=O)N(CC(=O)N2CCc3ccc(O)cc3C2)C1=O,20 +899,CCC1(O)CCN(C(=O)NCc2cccc(Cl)c2)C1,15 +900,CCC1C(=O)NCCN1C(=O)c1ccc(Br)o1,10 +901,CCC1C(=O)NCCN1S(=O)(=O)c1ccc2nc(C)sc2c1,5 +902,CCC1CCCN(C(=O)CCc2cc(OC)no2)CC1,8 +903,CCC1CN(C(=O)c2ccc(O)cc2F)CCO1,13 +904,CCC1CN(C)CCCN1S(=O)(=O)c1nc(C)c(C)s1,8 +905,CCC1OC(=O)C(C)CC(C)C(=O)/C(C)=C/C(C)C(=O)/C=C/C1(C)O,10 +906,CCC=CCC1=C(CCCCC(CCC(=O)O)OC(C)=O)CCC1=O,8 +907,CCCC(=O)N1CCc2c(-c3ccc(OC)cc3)cccc2[C@H]1C,8 +908,CCCC(=O)NC(=S)Nc1cccc(-c2nc3ncccc3o2)c1,10 +909,CCCC(=O)NCC(=O)Nc1c(C)nc(N2CCN(C)CC2)nc1C,29 +910,CCCC(=O)Nc1ccc(NC(=O)c2ccc3nsnc3c2)cc1,16 +911,CCCC(=O)Nc1nc2ccc(NC(=O)c3ccccc3F)cc2s1,12 +912,CCCC(=O)OC[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C)cc21)OC(=O)CCC,60 +913,CCCC(NC(=O)/C(C#N)=C/c1nc(Cl)ccc1Cl)c1ccc(OCCN2CCOCC2)cc1,8 +914,CCCC(NC(=O)Cc1ccc(-n2cnnn2)cc1)C(=O)Nc1cccc(N2CCCC2)c1,31 +915,CCCC/C(=N\NC(=S)Nc1cccc(C)c1)c1ccccc1,5 +916,CCCC/C=C\CCCCCc1cc(=O)c2ccccc2n1C,6 +917,CCCC12CN(C(=O)c3ccccc3Cl)CC(C)(CN(C(=O)c3ccccc3Cl)C1)C2=O,5 +918,CCCC1COC(Cn2cncn2)(c2ccc(Cl)cc2Cl)O1,5 +919,CCCCC(=O)NC(=O)NC(=O)c1c(C)nn(-c2ccccc2)c1N,13 +920,CCCCC(CC)CNC(=O)CCn1c(=O)[nH]c2ccccc2c1=O,16 +921,CCCCC(CC)CNC(=O)c1c(-c2ccccc2)noc1C,5 +922,CCCCC(CC)CNC(=O)c1cc2ccccc2c(=O)o1,13 +923,CCCCC(NC(=O)C(C)Oc1ccc2c(CCC)cc(=O)oc2c1C)C(=O)O,14 +924,CCCCC(NC(=O)c1cc2c(OC)ccc(OC)c2[nH]1)C(=O)O,9 +925,CCCCC1CCC(C(=O)N(Cc2ccc(OC)cc2)C2CCS(=O)(=O)C2)CC1,9 +926,CCCCCC(=O)OC1C=C2C(=O)OCC2(O)C2(C)CCC(O)C(C)(C)C12,18 +927,CCCCCC(=O)OC1C=C2COC(=O)C2(O)C2(C)C(O)CCC(C)(C)C12,17 +928,CCCCCC(C)OC(=O)COc1ccc(Cl)c2cccnc12,12 +929,CCCCCC/C=C\CCCCCCCc1cccc(O)c1C(=O)O,8 +930,CCCCCCC1OC23OC1CCC2CCC(O)C3O,12 +931,CCCCCCCC(=O)C(C)NC(=O)CCC(=O)O,15 +932,CCCCCCCC(=O)c1cc(OC)c(OC)c(OC)c1CC(=O)OCC,5 +933,CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O,2 +934,CCCCCCCCCCCCCCCC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,6 +935,CCCCCCCCCCCCCCCCC(C(=O)O)C(O)(CC(=O)O)C(=O)O,8 +936,CCCCCCCCCCCCCCCCCCN(CCO)CCO,4 +937,CCCCCCCCCCCCCCCC[N+](C)(C)CCN(Cc1ccc(OC)cc1)c1ncccn1,16 +938,CCCCCCCCCCCCCCCC[n+]1ccccc1,29 +939,CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO,5 +940,CCCCCCCCCCCC[N+](C)(C)Cc1ccccc1,8 +941,CCCCCCCCCC[C@H](C(=O)O)[C@@](O)(CCC(=O)OC)C(=O)O,5 +942,CCCCCCCCC[n+]1c2cc(N(C)C)ccc2cc2ccc(N(C)C)cc21,5 +943,CCCCCCCCCc1cc(=O)c2ccccc2n1C,6 +944,CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC,5 +945,CCCCCCCc1[nH]c2ccccc2c(=O)c1O,12 +946,CCCCCCCc1cc(=O)c2ccccc2n1O,10 +947,CCCCCCNC(N)=NCc1ccccc1,5 +948,CCCCCCNc1nc(Cl)nc(NC(C)(C)CO)n1,16 +949,CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O,34 +950,CCCCCOc1ccc(-c2cc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)C5[C@@H](O)[C@@H](C)CN5C(=O)C([C@H](O)CC(N)=O)NC(=O)C([C@H](O)[C@@H](O)c5ccc(O)c(OS(=O)(=O)O)c5)NC(=O)C5C[C@@H](O)CN5C(=O)C([C@@H](C)O)NC4=O)cc3)no2)cc1,19 +951,CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O,45 +952,CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O,8 +953,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O,106 +954,CCCCC[C@H](OC)c1c(O)cc2c(c1O)C(=O)c1c(O)cc(O)cc1C2=O,4 +955,CCCCCc1c(C)[nH]c(SCc2ccccc2Cl)nc1=O,10 +956,CCCCCc1cc2cc(O)cc(Oc3c(O)cc(O)cc3CCCCC)c2c(=O)o1,16 +957,CCCCCn1nc(C)c(/C=N/NC(=O)CC2NCCNC2=O)c1C,13 +958,CCCCN(CC)C(=O)C1CCCN(c2nc3cccnc3s2)C1,5 +959,CCCCN(CC)c1ncnc2ccc(Br)cc12,13 +960,CCCCN(CCCC)C(=O)C1CCCN1S(=O)(=O)c1cccc2nsnc12,8 +961,CCCCN(CCCC)C(=O)c1cc2ccccc2c(=O)o1,13 +962,CCCCN(c1ccccc1C(=O)O)S(=O)(=O)c1cccc2cccnc12,16 +963,CCCCN1CCC(N(Cc2ccccc2)C(=O)Nc2ccc(Cl)c(Cl)c2)CC1,21 +964,CCCCN1CN(c2ccc(C)cc2)c2ncccc2S1(=O)=O,8 +965,CCCCNC(=S)Nc1sc2c(c1C(=O)OC)CCC2,13 +966,CCCCNS(=O)(=O)c1ccc(Br)c(OCC)c1,3 +967,CCCCNc1cc(C#N)ccc1S(=O)(=O)NCCc1cn[nH]c1,13 +968,CCCCNc1nc(SCC(=O)NC(C)CC)nc2ccccc12,16 +969,CCCCOc1c(C(=O)c2c(F)cc(C)cc2F)cnc2[nH]ncc12,8 +970,CCCCOc1cc(C)c(C)cc1S(=O)(=O)NCc1ccco1,5 +971,CCCCOc1ccc(-c2ccc(=O)n(Cc3nc(-c4ccccc4Br)no3)n2)cc1,8 +972,CCCCOc1ccc(S(=O)(=O)NCC2CCCO2)cc1C,8 +973,CCCCOc1cccc(C(=O)NC(=S)NC2=NCCS2)c1,5 +974,CCCCOc1cccc(C(=O)NC(=S)Nc2ccc(C)cc2)c1,5 +975,CCCCS(=O)(=O)N1CCC(c2nnc(CC)s2)CC1,8 +976,CCCCS(=O)(=O)N1CCN(Cc2nc3ccccc3[nH]2)CC1,19 +977,CCCCS(=O)(=O)NCCn1nc(-c2ccccn2)cc1C1CC1,17 +978,CCCCSc1nc(=O)c(I)c(C)[nH]1,30 +979,CCCCSc1nc2sc(C(=O)OCC)c(C)c2c(=O)[nH]1,5 +980,CCCC[C@@H](O)[C@@H]1OC(=O)C(C)=C1C(=O)O,5 +981,CCCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NC1CC1,47 +982,CCCCc1cc(=O)oc2c(C)c(OC(C)C(=O)N[C@@H](CCC(=O)O)C(=O)O)ccc12,13 +983,CCCCc1ccc(-c2c(C#N)c(N)nc3c2CCCCC3)s1,6 +984,CCCCc1ccc(-n2nc3cc(N)c(Cl)cc3n2)cc1,5 +985,CCCCc1ccc(N=CNO)c(C)c1,8 +986,CCCCc1ccc(NC(=S)NCCCN2CCOCC2)cc1,18 +987,CCCCc1nc(C)c(CC(=S)N(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,26 +988,CCCCc1nnc2sc(COc3ccc(C)c(C)c3)nn12,8 +989,CCCCc1oc2ccc(NS(C)(=O)=O)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1,56 +990,CCCCn1c(=O)c(C(=O)c2nn[nH]n2)c(O)c2ccccc21,13 +991,CCCCn1nnc(NC(=S)NC(=O)c2cccs2)n1,13 +992,CCCN(C(=O)c1ccc2nncn2c1)C1CCc2ccccc2C1,13 +993,CCCN(C(=O)c1ccccc1NC(=O)[C@H]1CCCC(=O)N1)C(C)C,8 +994,CCCN(C)S(=O)(=O)c1cc(-c2nc(C)cs2)n(CC(=O)N2CCCCC2)c1,8 +995,CCCN(CC(=O)O)S(=O)(=O)c1ccc(OC)c(F)c1,8 +996,CCCN(CCC)C(=O)c1ccc(NC(=O)c2scnc2COC)cc1,13 +997,CCCN(CCC)c1cc(C)nc2c(-c3cnc(N(C)C)cc3C)c(C)nn12,6 +998,CCCN(Cc1ccsc1)S(=O)(=O)c1cccc2cccnc12,8 +999,CCCN1C(=O)CCc2cc(NC(=O)c3cccs3)ccc21,10 +1000,CCCN1CCN(C(=O)Cc2cccn2-c2ccc(F)cc2)CC1,8 +1001,CCCN1CCN(C(=O)c2cnn(-c3cc(-c4nc(C(C)(C)C)no4)ccn3)c2C)CC1,8 +1002,CCCN1CCN(CCCNc2nc(-c3ccc(Cl)cc3)nc3ccccc23)CC1,5 +1003,CCCN1CCn2cc(C(=O)NCc3ccc(Br)cc3)nc2C1,5 +1004,CCCNC(=O)C1CCCN(C(=O)c2csnc2C)C1,13 +1005,CCCNC(=O)C1CCCN(c2nc(C(F)(F)F)ns2)C1,23 +1006,CCCNC(=O)c1cccc(COc2ccc3ccccc3c2)c1,12 +1007,CCCNC(C)C(=O)Nc1c(C)csc1C(=O)OC,16 +1008,CCCNS(=O)(=O)Nc1ncnc(Cl)c1-c1ccc(Br)cc1,8 +1009,CCCNS(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1,23 +1010,CCCNS(=O)(=O)c1csc(C(=O)O)c1,5 +1011,CCCNc1cc(N2CCC(CCC(=O)NC3CCN(Cc4ccccc4)CC3)CC2)ncn1,15 +1012,CCCNc1cc(N2CCC(CCC(=O)NCCN3CCc4ccccc4C3)CC2)ncn1,13 +1013,CCCOC(=O)c1c(NC(=O)CCc2ccc(OC)cc2)sc2c1CCCC2,8 +1014,CCCOC(=O)c1ccc(O)cc1,5 +1015,CCCOc1ccc(Br)cc1C(=O)N1CCOCC1,8 +1016,CCCOc1ccc(CCC(=O)NC(Cn2nccn2)C(C)C)cc1,5 +1017,CCCOc1ccc(CCc2nc3cc(-c4c(C)noc4C)ccc3n2CCN2CCOCC2)cc1,5 +1018,CCCOc1ccc(CNC(=O)C2CC(=O)N(c3ccc(OC)cc3)C2)cc1,19 +1019,CCCOc1ccc(Cl)cc1C(=O)N1CC(n2nc(C)nc2C)C1,8 +1020,CCCOc1cccc(C(=O)NCCNC(=O)c2ccco2)c1,26 +1021,CCCOc1cn(-c2ccccc2)nc1C(=O)Nc1cc(C)nn1C(C)(C)C,8 +1022,CCCOc1nc2ccccc2nc1N1CCCC(C(=O)NC2CCCCC2C)C1,8 +1023,CCCOc1nn(CCC)cc1C(=O)N1CCN(Cc2ccccc2)CC1,8 +1024,CCCS(=O)(=O)N1CCC(C(=O)NC2CCCCC2C)CC1,10 +1025,CCCS(=O)(=O)N1CCN(C(=O)CC(C)(C)CC(=O)O)CC1,18 +1026,CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F,32 +1027,CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2c(C)cccn2c1C(=O)N/N=C/c1ccccc1,10 +1028,CCCS(=O)(=O)c1nc2ccc(NS(=O)(=O)Cc3cc(C)ccc3C)cc2s1,8 +1029,CCCS(=O)(=O)c1nc2ccc(NS(=O)(=O)c3cc(C)c(C)cc3C)cc2s1,10 +1030,CCCS(=O)(=O)c1nc2ccccc2n1Cc1ccccc1F,8 +1031,CCCSc1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)NC1CCCCC1,15 +1032,CCCSc1ncc(Br)c(C(=O)NC(CCSC)C(=O)Nc2ccc(C)cc2)n1,13 +1033,CCCSc1ncc(Br)c(C(=O)NC(CCSC)C(=O)Nc2cccc(C)c2)n1,13 +1034,CCC[C@@H](O)[C@H](O)c1cc(OC)cc(=O)o1,9 +1035,CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1,24 +1036,CCCc1c(C(=O)NCc2ccco2)nnn1-c1ccc(Cl)cc1,5 +1037,CCCc1c(C)nc2ncnn2c1N1CCN(c2ccccn2)CC1,8 +1038,CCCc1c(C)nc2ncnn2c1SCC(=O)Nc1ccccn1,13 +1039,CCCc1cc(=O)nc(SCc2nc3ccccc3n2C)[nH]1,32 +1040,CCCc1cc(=O)oc2c(C)c(OC(C)C(=O)N[C@H](C(=O)O)[C@H](C)CC)ccc12,9 +1041,CCCc1cc(=O)oc2c(C)c(OCC(=O)N[C@@H](CC(=O)O)C(=O)O)ccc12,13 +1042,CCCc1cc(=O)oc2c(C)c(OCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)ccc12,13 +1043,CCCc1cc(=O)oc2cc(OC(C)C(=O)N[C@@H](Cc3ccccc3)C(=O)O)ccc12,16 +1044,CCCc1cc(N2CCN(C(=O)C3CCC3)CC2)nc2nnc(C)n12,11 +1045,CCCc1cc(NC(C)CC)n2c(nc3ccccc32)c1C#N,15 +1046,CCCc1cc2c(cc1NC(=O)CC1CC3CCC1C3)OCO2,5 +1047,CCCc1ccc(C(=O)N2CCN(c3cnsn3)CC2)cc1,8 +1048,CCCc1ccc(S(=O)(=O)N2CCC(n3cnc4c(C)cccc4c3=O)CC2)cc1,5 +1049,CCCc1ccc(S(=O)(=O)N2CCCN(C3CCN(CC4CC4)C3=O)CC2)cc1,8 +1050,CCCc1cnc2c(c1SCC(=O)Nc1ccc3c(c1)OCCO3)c(=O)n(C)c(=O)n2C,31 +1051,CCCc1nc(-c2cc3ccc(C)cc3nc2NC2CCCC2)no1,16 +1052,CCCc1nc(-c2nc3cccc(F)c3c(=O)[nH]2)co1,8 +1053,CCCc1nc(C(=O)N2CC(C)Oc3ccc(OC)cc32)co1,8 +1054,CCCc1nn(C)c(C(=O)Nc2ccc3ccccc3c2)c1Cl,10 +1055,CCCc1nn(C)c(C(=O)Nc2cccc3ccccc23)c1Cl,8 +1056,CCCc1nn2c(c1-c1ccc(OC)c(S(=O)(=O)Nc3ccc(CC)cc3)c1)NC(=O)CCC2=O,12 +1057,CCCc1nnc(NC(=O)c2oc3cc(C)c(C)cc3c2C)s1,10 +1058,CCCn1c(-c2ccc(Br)cc2)nc2ccc(NCc3ccc(F)cc3)nc21,5 +1059,CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(C#N)cc4)cc3)nc2n(CCC)c1=O,5 +1060,CCCn1c(=O)c2[nH]c(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)nc2n(CC)c1=O,12 +1061,CCCn1c(=O)c2sc(N3CCCC3)nc2n(CC(=O)Nc2cc(Cl)ccc2C)c1=O,10 +1062,CCCn1c(C(C)NC(=O)c2ccc(OC)c(OC)c2)nc2ccccc21,8 +1063,CCCn1c(CNCC2(O)CCCCC2)nc2ccccc21,13 +1064,CCCn1c(NC(=O)[C@H]2CCCC(=O)N2)nc2ccccc21,15 +1065,CCCn1cc(C(=O)O)cn1,8 +1066,CCCn1cc(SCC(=O)NCC2CCCO2)c2ccccc21,8 +1067,CCCn1cc(SCC(=O)Nc2cc(C)on2)c2ccccc21,8 +1068,CCCn1ccc2sc(C)c(C(=O)N3CCC4(CC3)OCCO4)c2c1=O,8 +1069,CCCn1ccc2sc(C)c(C(=O)N3CCN(c4ccccn4)CC3)c2c1=O,8 +1070,CCCn1cnc2cc(CNC(=O)CCC3CCCC3)ccc21,6 +1071,CCCn1cnc2cc(CNC(=O)c3cc4cc(Cl)ccc4[nH]3)ccc21,16 +1072,CCCn1cnnc1C1CCN(C(=O)C2(c3ccccc3)CC2)CC1,8 +1073,CCCn1nnnc1NCc1ccccc1OCc1ccc(F)cc1,23 +1074,CCN(C(=O)C12CCC(C)(C(=O)O1)C2(C)C)c1ccccc1,8 +1075,CCN(C(=O)C1CN(c2cc(-n3cncn3)ncn2)C1)c1ccccc1,16 +1076,CCN(C(=O)Cc1ccc(-c2ccccc2)cc1)c1ccccc1,8 +1077,CCN(C(=O)Cn1ncn(C)c1=O)C1CCN(c2ccccc2)C1=O,8 +1078,CCN(C(=O)Cn1nnnc1C(C)(C)C)C1CCCCC1,8 +1079,CCN(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CCN(CC3CCC(NS(=O)(=O)CC)CC3)CC2)C1)C(C)C,7 +1080,CCN(C)C(=O)NCCc1ccc(OC)c(OC)c1,8 +1081,CCN(C)S(=O)(=O)c1csc(C(=O)O)c1,10 +1082,CCN(C=Nc1nc2c(c(-c3ccccc3)c1C#N)CCCC2)CC,5 +1083,CCN(CC)C(=O)C(C)N(C#N)c1nc(N(C)C)nc(N(C)C)n1,17 +1084,CCN(CC)C(=O)CN1CCN(c2nccn2CC)CC1,8 +1085,CCN(CC)C(=O)N[C@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1,8 +1086,CCN(CC)C(=O)c1cccc(NC(=S)NC(=O)C2CC2)c1,10 +1087,CCN(CC)C(=O)c1ccccc1OCCOc1ccccc1,13 +1088,CCN(CC)C(=O)c1cccnc1N1CCNC(c2ccccc2)C1,8 +1089,CCN(CC)CC(=O)N1N=C(c2ccc(OC)cc2)CC1c1cccc(OC)c1OC,8 +1090,CCN(CC)CC(=O)N1N=C(c2cccs2)CC1c1ccco1,12 +1091,CCN(CC)CCCNC(=O)c1cnc2c3c(cccc13)-c1ccccc1C2=O,5 +1092,CCN(CC)CCNS(=O)(=O)c1c(C)c(C)cc2nsnc12,16 +1093,CCN(CC)CCNc1nc2c(C)ccc(C)c2s1,8 +1094,CCN(CC)CCOC(=O)C1(c2ccc(OC)c(OC)c2)CCCC1,16 +1095,CCN(CC)CCOCCOC(=O)C(CC)(CC)c1ccccc1,16 +1096,CCN(CC)CCn1c(=O)c(Cc2ccc(OC)cc2)nc2ccccc21,8 +1097,CCN(CC)CCn1c(Cc2ccccc2)nc2ccccc21,8 +1098,CCN(CC)S(=O)(=O)c1cnccc1N1CCN(C(C)C)CC1,13 +1099,CCN(CC)c1cc(Cl)nc(Nc2cc(Cl)nc(N)n2)n1,8 +1100,CCN(CC)c1ccc(/C=N/NC(=O)c2ccc(O)cc2)cc1,10 +1101,CCN(CC)c1ccc(C=O)cc1,8 +1102,CCN(CC)c1ncc2c(c1C#N)N(Cc1ccccc1)CC2,15 +1103,CCN(CC1CCCO1)C(=O)c1cnc(-c2ccccc2)nc1,8 +1104,CCN(CCN(C)C)c1nc(-c2ccc(OC)cc2)nc2ccccc12,8 +1105,CCN(CCc1cn(-c2cncc(C(=O)O)c2)nn1)C(=O)c1cncc(F)c1,16 +1106,CCN(C[C@@H](C)O)C(=O)c1ccc2sccc2c1,8 +1107,CCN(Cc1ccc(OC)c(OC)c1)C(=O)c1ccc2c(c1)CCCC(=O)N2,8 +1108,CCN(Cc1ccc2c(c1)OCCO2)C(=O)c1cnc2nc[nH]c2c1,13 +1109,CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1,48 +1110,CCN(c1cc(Br)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1,5 +1111,CCN1C(=O)c2cc(NC(=O)NCc3ccc(OC)c(OC)c3)ccc2Oc2ccccc21,18 +1112,CCN1C(=O)c2cccnc2Sc2cc(C(=O)NCc3cccc(F)c3)ccc21,26 +1113,CCN1CC(C(=O)NCc2nc3ccccc3n2C)CC1=O,13 +1114,CCN1CC2(COC)CCC(O)C34C5CC6C(OC)CC(O)(C5C6O)C(C(OC)C23)C14,12 +1115,CCN1CCC(CNc2ncnc3ccccc23)CC1,10 +1116,CCN1CCC(NC(=O)c2cnc(-c3ccccn3)s2)CC1,8 +1117,CCN1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1,37 +1118,CCN1CCCC1CNC(=O)c1nc(CCS(=O)(=O)c2ccc(OC)cc2)no1,17 +1119,CCN1CCN(C(=O)Cn2cnc3ccccc3c2=O)CC1,5 +1120,CCN1CCN(CC#CCOC2CCN(c3nccn(C)c3=O)CC2)CC1,8 +1121,CCN1CCN(CC(O)COc2cccc3ccccc23)CC1,8 +1122,CCN1CCN(CCNC(=O)C2CCc3sc(C(=O)N4CCC(C)CC4)cc3C2)CC1,12 +1123,CCN1CCN(CCNC(=O)Cn2c(=O)n(-c3ccc(F)cc3)c3ncccc32)CC1,14 +1124,CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(Oc4ncnc5[nH]c(C)cc45)c3)cc2C(F)(F)F)CC1,10 +1125,CCN1CCN(c2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cn2)C1=O,14 +1126,CCN1CCc2c(cccc2NC(=O)c2cc(C)nc(C3CC3)n2)C1,5 +1127,CCN1CCc2c(cccc2NC(=O)c2ccc(F)c(C)n2)C1,8 +1128,CCN=c1cc2oc3cc(NCC)c(C)cc3c(-c3ccccc3C(=O)OCC)c-2cc1C,4 +1129,CCNC(=O)C1CC(C)CCC1C(C)C,14 +1130,CCNC(=O)C1Cc2ccccc2N1C(=O)Nc1cccs1,13 +1131,CCNC(=O)C1Cc2ccccc2N1C(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1,26 +1132,CCNC(=O)CNc1nc(C)nc2scc(CC(C)C)c12,16 +1133,CCNC(=O)NC1(C(=O)O)CCCC1,26 +1134,CCNC(=O)Nc1nc2c([C@H]3CCCO3)c(F)c(-c3cnc(C(C)(C)O)nc3)cc2[nH]1,10 +1135,CCNC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2,20 +1136,CCNC(=O)c1ccc(NCc2cccc(C(=O)N3CCCCC3)c2)nc1,13 +1137,CCNCc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O,10 +1138,CCNS(=O)(=O)c1ccc2c(c1)N(C(=O)Cc1ccc(OC)cn1)CC2,17 +1139,CCNc1cc(C)nc(N2CCN(c3nccs3)CC2)n1,8 +1140,CCNc1cc(NCCNC(=O)c2ccc3c(c2)OCO3)nc(C)n1,26 +1141,CCNc1nc(Cl)nc(NC(C)(C)C#N)n1,5 +1142,CCNc1nc(Cl)nc(NC(C)C)n1,8 +1143,CCNc1nc(NC(C)C)nc(SCCOc2ccc(C)cc2)n1,8 +1144,CCNc1nc(NCC)nc(Nc2ccc(Cl)c(Cl)c2)n1,8 +1145,CCOC(=O)/C=C/c1ccc(O)cc1,7 +1146,CCOC(=O)C(C)Oc1ccc2c(c1)oc(=O)c1ccccc12,8 +1147,CCOC(=O)C(CC)Sc1nnc(-c2c[nH]c3ccccc23)n1C,16 +1148,CCOC(=O)C1=C(CC)NC2=C(C(=O)CCC2)C1c1cc2c(cc1Br)OCO2,13 +1149,CCOC(=O)C1=C(N)Oc2cc(O)ccc2C1c1ccc(F)cc1F,23 +1150,CCOC(=O)C1=NNC2(c3ccccc3)C(=O)N(c3cccc(Br)c3)C(=O)C12,5 +1151,CCOC(=O)C1C2NC(=S)N[C@]1(C)Oc1ccc(Br)cc12,9 +1152,CCOC(=O)C1CCCN1C(=O)c1sc2ccccc2c1Cl,8 +1153,CCOC(=O)C1CCN(C(=O)COC(C)CC)CC1,13 +1154,CCOC(=O)C1CCN(C(c2ccccn2)c2c(O)cc(C)n(CCOC)c2=O)CC1,2 +1155,CCOC(=O)C1CCc2sc3ncnc(NC4CCCC4)c3c21,8 +1156,CCOC(=O)CC(=O)N1CCSC1COc1ccccc1OC,11 +1157,CCOC(=O)CC1=CC(=O)N(CC(=O)NCc2ccc(OC)cc2)c2cc(C)c(C)cc2N1,10 +1158,CCOC(=O)CCC(=O)N1CCC(Oc2ccc(C(F)(F)F)cn2)CC1,5 +1159,CCOC(=O)CCC(=O)N1CCN(c2nc3c(C(F)(F)F)cccc3s2)CC1,8 +1160,CCOC(=O)CCC(=O)NCC1CN(c2ccc(C)cc2)C(=O)O1,12 +1161,CCOC(=O)CCNC(=O)NCC1CC(=O)N(c2ccc(OCC)cc2)C1,16 +1162,CCOC(=O)CN1CCC(N2CC(=O)N(c3ccccc3)C2=O)CC1,8 +1163,CCOC(=O)CNC(=O)Cn1c(-c2cccnc2)nc2ccccc21,8 +1164,CCOC(=O)CNc1ncncc1-c1nc(-c2ccccc2F)no1,5 +1165,CCOC(=O)CSc1nnc(-c2cccnc2)n1-c1ccccc1,8 +1166,CCOC(=O)Cc1csc(NC(=S)NC(=O)c2ccccc2Br)n1,13 +1167,CCOC(=O)Cn1nc(-c2ccc3c(c2)N(C)C(=O)CO3)c2ccccc2c1=O,5 +1168,CCOC(=O)N1CCN(C(=O)CSc2nnc(C)c3cnn(-c4ccc(C)c(C)c4)c23)CC1,8 +1169,CCOC(=O)N1CCN(C(=O)[C@H](Cc2cccc(/C(N)=N/O)c2)NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)CC1,16 +1170,CCOC(=O)N1CCN(C(=O)c2cc(=O)c(OCc3cccc(OC)c3)co2)CC1,5 +1171,CCOC(=O)Nc1cc(NCCN(C)C)c2nc(-c3ccccc3)c(-c3ccccc3)nc2n1,5 +1172,CCOC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)/C=C/c1ccc(O)c(O)c1,18 +1173,CCOC(=O)[C@@H]1CCCC[C@H]1NC(=O)OC(C)(C)C,6 +1174,CCOC(=O)[C@@](C)(N)Cc1ccc(O)c(O)c1,13 +1175,CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCCN2CCC[C@@H](C(=O)O)N2C1=O,25 +1176,CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCC(C)C,34 +1177,CCOC(=O)c1c(-c2ccccc2)cc(-c2ccccc2)sc1=O,5 +1178,CCOC(=O)c1c(-c2ccco2)csc1NC(=S)NC1CCCC1,13 +1179,CCOC(=O)c1c(C)[nH]c(C(=O)CSc2cc(C)c3ccc(OC)cc3n2)c1C,10 +1180,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC(C(C)C(=O)N3CCN(c4ccccc4)CC3)CC2)c1C,26 +1181,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC(CC(=O)NCc3ccccc3Cl)CC2)c1C,19 +1182,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCCC(C(=O)NCc3ccco3)C2)c1C,26 +1183,CCOC(=O)c1c(C)nsc1Nc1cc(Cl)ccc1Cl,10 +1184,CCOC(=O)c1c(N)sc2c1CCN(Cc1ccccc1)C2,16 +1185,CCOC(=O)c1c(NC(=S)N2CCN(C)CC2)sc(C)c1C,5 +1186,CCOC(=O)c1c[nH]c2c(I)cccc2c1=O,13 +1187,CCOC(=O)c1c[nH]c2ccc3c(SC)ncnc3c2c1=O,10 +1188,CCOC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccccc3)CC2)nc1C,13 +1189,CCOC(=O)c1cc(C(=O)NCc2cc(OC)cc(OC)c2)nn1C,8 +1190,CCOC(=O)c1cc(Oc2ccccc2)c2ccccn2c1=O,5 +1191,CCOC(=O)c1cc(S(=O)(=O)N2CCCC2C(=O)Nc2cccc(C(F)(F)F)c2)cn1C,12 +1192,CCOC(=O)c1ccc(-c2ccc(/C=N/NC(=O)CC#N)o2)cc1,18 +1193,CCOC(=O)c1ccc(-c2ccc(CNc3nn[nH]n3)o2)cc1,13 +1194,CCOC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(NC(=O)c2ccco2)c1,12 +1195,CCOC(=O)c1ccc(NC(=S)NCc2ccc(F)cc2)cc1,18 +1196,CCOC(=O)c1ccc(Nc2nc(C)cc(N)n2)cc1,8 +1197,CCOC(=O)c1ccc2c(c1)nc(N)n2C1CCC(O[Si](C)(C)C(C)(C)C)CC1,10 +1198,CCOC(=O)c1cccc(NC(=O)CCCCCCCSc2nnc(Cc3nn(C)c(=O)c4ccccc34)n2C)c1,25 +1199,CCOC(=O)c1ccccc1NC(=O)CN1CCN(Cc2csc(C)n2)CC1,8 +1200,CCOC(=O)c1cn(-c2ccc(Cl)cc2)nc1-c1ccccc1,8 +1201,CCOC(=O)c1cn(CC)nc1S(=O)(=O)N1CCOCC1,10 +1202,CCOC(=O)c1cn2cc(Br)nc(NC(C)CC)c2n1,13 +1203,CCOC(=O)c1cnc2ccc(-c3cncc(NS(=O)(=O)c4ccccc4)c3)cn12,13 +1204,CCOC(=O)c1cnc2sc3cc(OC)ccc3n2c1=O,5 +1205,CCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)c1ccco1,16 +1206,CCOC(=O)c1cnn2ccc(NC(=O)c3cc(C)cs3)cc12,21 +1207,CCOC(=O)c1nc(N2CCc3ccccc32)c2ccccc2n1,8 +1208,CCOC(=O)c1nc(NCc2ccc3c(c2)OCO3)c2ccccc2n1,16 +1209,CCOC(=O)c1nc2c(C#N)cccn2c1I,8 +1210,CCOC(=O)c1nn(-c2cccc(OC)c2)c(C)c1C(C)=O,5 +1211,CCOC(=O)c1nn(-c2ccccc2C)c(=O)cc1OCc1cc(C)ccc1C,5 +1212,CCOC(=O)c1oc2cc(NC(=O)c3ccccc3OC)ccc2c1C,8 +1213,CCOC(=O)c1sc(NC(=O)NCC2CC2)nc1C,16 +1214,CCOC(=O)c1sc(NC(=O)c2ccco2)c(C#N)c1C,8 +1215,CCOC(=O)c1sc2nc(-c3ccncc3)[nH]c(=O)c2c1C,10 +1216,CCOC(=O)c1sc2nc(C(C)(C)C)cc(C(F)(F)F)c2c1N,5 +1217,CCOC(=O)c1sc2ncnc(N3CCCC(C)C3)c2c1C,8 +1218,CCOC(OCC)P(=O)(O)CCCNCc1ccc(Cl)c(Cl)c1,10 +1219,CCOC1(C(=O)N2CC(OC(F)F)C2)CCCC1,10 +1220,CCOCC(=O)NCCn1nc(-c2cccs2)cc1C1CC1,8 +1221,CCOCCCN1C(=O)C(O)=C(C(C)=O)C1c1ccc(O)cc1,16 +1222,CCOCCCNC(=S)NNC(=O)c1nn(C)cc1Cl,13 +1223,CCOCCOc1ccc(C(=O)N2CCc3ccccc32)cc1,8 +1224,CCOCCOc1ccc(C(=O)NCCc2ccccc2)cc1,8 +1225,CCOCCOc1cccc(NC(=O)C2CCCCC2C(=O)O)c1,20 +1226,CCOCCOc1ccccc1NC(=O)NC1CCCCC1,5 +1227,CCOCCn1c(-n2nc(C)c(C)c2C)nc2c1c(=O)[nH]c(=O)n2C,8 +1228,CCOCCn1cc(-c2cnc3ccccc3n2)nn1,8 +1229,CCOCc1cc(OC)c(-c2ccc(C[C@H](NC(=O)c3c(F)cccc3F)C(=O)O)cc2)c(OC)c1,13 +1230,CCO[C@@H]1CCCC[C@H]1NC(=O)c1ncc(C)cc1C,8 +1231,CCOc1c(CNCC(O)c2ccccc2)cc(Cl)cc1OC,18 +1232,CCOc1c(Cl)cc(Cl)cc1CNCc1cccnc1,8 +1233,CCOc1c(Cl)cccc1CC(=O)NC1CCc2nnn(C)c2C1,10 +1234,CCOc1cc(/C=N/NC(=O)CC2(C)OCCO2)ccc1OCc1ccccc1,12 +1235,CCOc1cc(C(=O)NC2CCCCC2C)cc(OCC)c1OCC,14 +1236,CCOc1cc(C(=O)NCc2cncc(-c3ccsc3)c2)cc(OCC)c1OCC,17 +1237,CCOc1cc(C(=S)N2CCOCC2)cc(Cl)c1O,16 +1238,CCOc1cc(CNC(=O)C2CCCN(C(=O)c3cc(C)cc(C)c3)C2)cc(OCC)c1OCC,10 +1239,CCOc1cc(CNCCc2ccccc2)cc(I)c1OCC#N,8 +1240,CCOc1cc(CNc2ncn[nH]2)cc(Br)c1OCC,29 +1241,CCOc1cc(N)c(Cl)cc1C(=O)NCC1CN(Cc2ccc(F)cc2)CCO1,16 +1242,CCOc1cc(Nc2nc(=O)[nH]nc2C)c(OCC)cc1NC(=O)c1ccccc1,13 +1243,CCOc1cc(S(=O)(=O)NC2CCCC2)c(OCC)cc1C,8 +1244,CCOc1ccc(-c2ccc(=O)n(CCNC(=O)c3ccco3)n2)cc1,8 +1245,CCOc1ccc(-c2cccc(NC(=O)COc3ccc(Cl)cc3)c2)nn1,26 +1246,CCOc1ccc(-n2nc3c(=O)[nH]nc(-c4ccccc4)c3c2-c2ccccc2)cc1,6 +1247,CCOc1ccc(-n2nnnc2CN2CCN(C(=O)NC3CCCCC3)CC2)cc1,10 +1248,CCOc1ccc(C(=O)N2C3C=CCC2CC3)cc1OCC,7 +1249,CCOc1ccc(C(=O)N2CC(Cn3ccnc3C)C2)cn1,16 +1250,CCOc1ccc(C(=O)Nc2cccc(-c3ncn[nH]3)c2)cc1OC,26 +1251,CCOc1ccc(C(C)(C)C)cc1S(=O)(=O)NCc1ccco1,15 +1252,CCOc1ccc(CC(=O)N2CCCC2c2nc(-c3ccccc3C)no2)cc1OCC,5 +1253,CCOc1ccc(CC(=O)NCC(O)(c2cccs2)C2CC2)cc1,13 +1254,CCOc1ccc(CC(=O)NCC2CN(c3ccc(Cl)cc3)C(=O)O2)cc1,13 +1255,CCOc1ccc(CC(=O)NCc2ccccc2)cc1OCC,8 +1256,CCOc1ccc(CC(=O)Nc2ccc(N3CCCCC3=O)c(OC)c2)cc1,16 +1257,CCOc1ccc(CNc2cc(-n3ccnc3C)ncn2)cn1,19 +1258,CCOc1ccc(Cc2cc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1,51 +1259,CCOc1ccc(N2C(=O)C3C(c4ccccc4)N4CCCN4C3(c3ccccc3)C2=O)cc1,9 +1260,CCOc1ccc(N2CC(CNC(=O)NCc3ccc(OC)c(OC)c3)CC2=O)cc1,15 +1261,CCOc1ccc(N2CC(CNC(=O)c3ccccc3OCC)CC2=O)cc1,8 +1262,CCOc1ccc(N2CC(CNS(=O)(=O)c3ccccc3C(F)(F)F)CC2=O)cc1,20 +1263,CCOc1ccc(NC(=O)CN2CCc3sccc3C2)cc1,16 +1264,CCOc1ccc(NC(=O)Cn2c(=O)nc(N3CCCC(C)C3)c3ccccc32)cc1,5 +1265,CCOc1ccc(NC(=O)NCc2ccnc(-c3ccco3)c2)cc1,29 +1266,CCOc1ccc(NC(=S)NNC(=O)c2cc(C)n(C)n2)cc1,13 +1267,CCOc1ccc(OC(C)C(=O)NCCCn2ncccc2=O)cc1,8 +1268,CCOc1ccc(OCC(=O)N2CCC(n3cn[nH]c3=O)CC2)cc1,5 +1269,CCOc1ccc(OCC)c(S(=O)(=O)N2CCCCCC2)c1,8 +1270,CCOc1ccc(OCC)c(S(=O)(=O)NCc2sc(C)nc2C)c1,8 +1271,CCOc1ccc(OCCSc2nnnn2C2CCCCC2)cc1,8 +1272,CCOc1ccc2c(-c3cccc(F)c3)nn(CC(=O)N(C)c3ccc4nc(C)oc4c3)c(=O)c2c1,5 +1273,CCOc1ccc2c(c1)c(=O)c(C(=O)c1ccc(CC)cc1)cn2CC(=O)Nc1ccccc1OC,16 +1274,CCOc1ccc2ccccc2c1C(=O)N1CCC(SCC(=O)OC)C1,8 +1275,CCOc1ccc2ccccc2c1C(=O)NCC(c1cccs1)N1CCOCC1,8 +1276,CCOc1ccc2ccccc2c1C(=O)NCCC1=CCCCC1,8 +1277,CCOc1ccc2nc(N3CC(Cn4ccnc4)C3)sc2c1,8 +1278,CCOc1ccc2nc(NC(=O)C(CC)c3ccccc3)sc2c1,10 +1279,CCOc1ccc2nc(NC(=O)CCCc3ccccc3)sc2c1,16 +1280,CCOc1ccc2nc(NC(N)=NS(C)(=O)=O)nc(C)c2c1,10 +1281,CCOc1ccc2oc(C)c(C(=O)Nc3ccc(N(C)C(C)=O)cc3)c2c1,15 +1282,CCOc1cccc(OCCN(C)C)c1C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1,21 +1283,CCOc1cccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(F)cc3)CC2)c1,15 +1284,CCOc1cccc(S(=O)(=O)NC(=O)C(C)n2ccc(C(F)(F)F)n2)c1,10 +1285,CCOc1ccccc1C(=O)N(C)C1CN(c2ccccn2)C1,8 +1286,CCOc1ccccc1C(=O)N1CCC(n2nc(C(F)(F)F)n(C)c2=O)CC1,8 +1287,CCOc1ccccc1C(=O)N1CCCC1C(=O)NCCc1ccc(O)cc1,17 +1288,CCOc1ccccc1C(=O)N1CCCC1C(=O)NCc1nc2ccccc2n1CC,18 +1289,CCOc1ccccc1C(=O)N1CCSC(c2cccs2)CC1,8 +1290,CCOc1ccccc1C(=O)Nc1cccc(-n2c(C)nc3ccccc3c2=O)c1,7 +1291,CCOc1ccccc1CCC(=O)N1CC(OC)CC1C(=O)OC,8 +1292,CCOc1ccccc1CNc1ccc(NC(=O)c2ccco2)c(OC)c1,8 +1293,CCOc1ccccc1N=Nc1c(C)[nH]n(-c2nc(-c3ccccc3)cs2)c1=O,10 +1294,CCOc1ccccc1NC(=O)NCc1ccc(-c2ccco2)nc1,18 +1295,CCOc1ccccc1OCC(=O)N/N=C1\N=C(N)c2ccccc21,32 +1296,CCOc1ccccc1O[C@H](c1ccccc1)[C@H]1CNCCO1,16 +1297,CCOc1ccccc1S(=O)(=O)N1C2CCC1CC(SC)C2,8 +1298,CCOc1ccccc1S(=O)(=O)NCC1CCN(c2ccccn2)CC1,8 +1299,CCOc1cccnc1C(=O)N1CCC(Cc2ccncc2)C1,8 +1300,CCOc1cn(-c2ccc(F)cc2)nc1C(=O)NCc1cccs1,10 +1301,CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,32 +1302,CCOc1nc2ccccc2n1Cc1ccc(NC(=O)N2CC(c3cccnc3)C2)cc1,8 +1303,CCOc1ncc(NC(=O)c2ccc(OC)c(OC)c2)c(N(C)C)n1,8 +1304,CCOc1ncccc1C(=O)N(C)C1CN(c2cc3c(nn2)CCC3)C1,8 +1305,CCOc1ncccc1CNC(=O)c1cc(F)ccc1Cl,8 +1306,CCOc1ncccc1CNC(=O)c1n[nH]c2c1CCCC2,18 +1307,CCOc1ncccc1NC(=O)c1cnn2ccc(C)nc12,8 +1308,CCOc1nn(CC)cc1C(=O)N1CCN(C(=O)c2ccco2)CC1,8 +1309,CCS(=O)(=O)CC(=O)N1CCCC1c1cccc(F)c1,8 +1310,CCS(=O)(=O)N1CCCC1C(=O)O,5 +1311,CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(Cl)c(-c3ccccc3OC(F)(F)F)c(Cl)c2)cc1,13 +1312,CCS(=O)(=O)c1ccc2c(c1)N(Cc1nc(-c3ccccc3Cl)no1)C(=O)CO2,5 +1313,CCS(=O)(=O)c1nnc(NC(=O)Cc2ccc(OC)cc2)s1,13 +1314,CCSC1CCCCN(C(=O)CN2C(=O)Cc3ccccc32)C1,8 +1315,CCSC1CCCCN(C(=O)c2ccn(C3CCOCC3)n2)C1,8 +1316,CCSc1ccc(-c2nn(-c3ccccc3)cc2C=O)cc1,5 +1317,CCSc1ccccc1C(=O)NCC1(c2ccsc2)CC1,8 +1318,CCSc1nc(=O)c(-c2cc(Br)ccc2N)n[nH]1,20 +1319,CCSc1nnc(NC(=O)C2CCN(S(=O)(=O)c3cn(CC)cn3)CC2)s1,20 +1320,CC[C@@H](C)NS(=O)(=O)c1ccc(F)c(C(=O)Nc2ccc(F)c(F)c2)c1,18 +1321,CC[C@@H](C)[C@H](NC(=O)[C@H](C)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O,10 +1322,CC[C@@H](C)[C@H](NC(=O)c1ccc2nc(-n3cccc3)sc2c1)C(=O)O,13 +1323,CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2/C=N/OC(C)(C)C,5 +1324,CC[C@H](C)C(=O)O[C@H]1CCC=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21,5 +1325,CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)CN)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)O,18 +1326,CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(=O)O,8 +1327,CC[C@H](C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2,13 +1328,CC[C@H](N)c1nc2cccc(F)c2c(=O)n1-c1ccccc1,8 +1329,CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2cc(O)c(OC)cc21,8 +1330,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O,16 +1331,CC[N+](CC)(CC)CC,8 +1332,CC[N+]1(C/C2=C/CCCCCC2)CCC(NC(=O)C2c3cc(Cl)ccc3Oc3ccc(Cl)cc32)CC1,5 +1333,CCc1c(-c2ccc3[nH]ncc3c2)cnc(N)c1-c1ccc(O)cc1,10 +1334,CCc1c(C(=O)N/N=C/c2ccc(Cl)s2)csc1C,18 +1335,CCc1c(C(=O)N/N=C/c2cn[nH]c2-c2ccc(F)cc2)csc1C,16 +1336,CCc1c(C(=O)NNC(=S)NCC2CCCO2)csc1C,13 +1337,CCc1c(C(=O)O)cnn1C,8 +1338,CCc1c(C(=O)O)cnn1C(C)(C)C,9 +1339,CCc1c(C(=O)O)cnn1CC,8 +1340,CCc1c(C)[nH]c(SCC(=O)NC2CCCCC2)nc1=O,10 +1341,CCc1c(C)[nH]c2c1C(=O)C(CN1CCOCC1)CC2,21 +1342,CCc1c(C)c(C#N)c2nc3ccccc3n2c1NCC1CCCO1,12 +1343,CCc1c(C)nc(C)nc1N1CCN(Cc2nnc(C)o2)CC1,8 +1344,CCc1c(C)nc(C)nc1N1CCN(c2ccn3nccc3n2)CC1,8 +1345,CCc1c(C)nc2sc(C(=O)c3ccc(OC)cc3)c(N)c2c1C,6 +1346,CCc1c(C)sc(NC(=O)c2ccc(Cl)cc2)c1C(=O)OC,5 +1347,CCc1c(Cl)c(O)c(Cl)c(O)c1C(=O)O[C@H]1[C@H](O)[C@H](OC)[C@H](OC/C2=C\C=C\C[C@H](O)/C(C)=C/[C@H](CC)[C@@H](O[C@@H]3OC(C)(C)[C@@H](OC(=O)C(C)C)[C@H](O)[C@@H]3O)/C(C)=C/C(C)=C/C[C@@H]([C@@H](C)O)OC2=O)O[C@@H]1C,5 +1348,CCc1c(Cl)c(O)c(Cl)c(O)c1C(=O)O[C@H]1[C@H](O)[C@H](OC)[C@H](OC/C2=C\C=C\C[C@H](O)/C(C)=C\[C@H](CC)[C@@H](O[C@@H]3OC(C)(C)[C@@H](OC(=O)C(C)C)[C@H](O)[C@@H]3O)/C(C)=C\C(C)=C/C[C@@H]([C@@H](C)O)OC2=O)O[C@@H]1C,8 +1349,CCc1cc(-c2csc(S(=O)(=O)NCc3ccc(Br)cc3)c2)on1,8 +1350,CCc1cc(-c2csc(S(=O)(=O)Nc3ccc(C)cc3Br)c2)on1,13 +1351,CCc1cc(=O)n(CC(=O)Nc2ccc(OC)c(Cl)c2)c(N2CCOCC2)n1,10 +1352,CCc1cc(=O)oc2c(C)c(OC(C)C(=O)N[C@@H](Cc3ccccc3)C(=O)O)ccc12,13 +1353,CCc1cc(C(=O)O)nn1C,22 +1354,CCc1cc(CC)nc(N2CCN(c3ccccn3)CC2)n1,8 +1355,CCc1cc(N2CCC(S(=O)(=O)c3ccccc3)CC2)ncn1,8 +1356,CCc1cc(N2CCC(n3c(=O)[nH]c4cccnc43)CC2)ncn1,13 +1357,CCc1cc(N2CCCC(Nc3cc(COC)nc(C(C)(C)C)n3)C2)ncn1,13 +1358,CCc1cc(N2CCN(c3ccnc(C)n3)CC2)nc(SC)n1,8 +1359,CCc1cc(NC(=O)[C@H]2OCC(=O)N(C)[C@H]2c2cnn(C)c2)ccc1C,5 +1360,CCc1cc(O)c(C)c(O)c1C=O,8 +1361,CCc1cc2c(N3CCN(C4CCC4)CC3)ncnc2s1,8 +1362,CCc1ccc(-c2cn3cc(C(=O)N4CCCN(C)CC4)ccc3n2)cc1,15 +1363,CCc1ccc(-c2csc(Nc3ccc(S(=O)(=O)Nc4cc(OC)nc(OC)n4)cc3)n2)cc1,12 +1364,CCc1ccc(-c2nc3ccccn3c2CNCc2ccc(OC)cc2)cc1,8 +1365,CCc1ccc(-n2cc(C(=O)N3CCC(N4CCCCC4)CC3)nn2)cc1,5 +1366,CCc1ccc(-n2cc(C(=O)NCc3ccncc3)nn2)cc1,8 +1367,CCc1ccc(/C=N/NC(=O)c2ccc(OC3CCCC3)cc2)s1,12 +1368,CCc1ccc(C(=O)N2CCN(C)C3(CCOCC3)CC2)o1,8 +1369,CCc1ccc(C(=O)NC(=S)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1,10 +1370,CCc1ccc(C(=O)NCc2cc(C)nc(N3CCCCC3)n2)cc1,8 +1371,CCc1ccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)cc1,23 +1372,CCc1ccc(C(=O)Nc2cccc(NC(=O)c3ccc(CC)cc3)n2)cc1,9 +1373,CCc1ccc(C(=O)OCC(=O)NCCC2=CCCCC2)cc1,8 +1374,CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc(OCC3CCOCC3)c(CO)c2)cc1,13 +1375,CCc1ccc(N2C(=O)CC(Cn3nc(C)cc3C)C2=O)cc1,9 +1376,CCc1ccc(OC)c(S(=O)(=O)Nc2ccc(C(=O)c3cccs3)cc2)c1,13 +1377,CCc1ccc2nc(-c3cccc(OC)c3)cc(C(=O)NCc3ccco3)c2c1,23 +1378,CCc1cccc(C)c1NC(=O)CSc1nnc(N)s1,13 +1379,CCc1cccc(CC)c1NC(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2C1,18 +1380,CCc1cccc(CC)c1NC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC(F)(F)F)nc1-2,11 +1381,CCc1cccc(S(=O)(=O)N=S2(=O)CCCC2)c1,5 +1382,CCc1cccc2c1N(C(=O)c1cc(OC)no1)CC2,8 +1383,CCc1cccc2sc(N3CCOC(C(=O)NC4CC4)C3)nc12,8 +1384,CCc1ccccc1N1CC(C(=O)Nc2ccc(CC(=O)N(C)C)cc2)CC1=O,26 +1385,CCc1ccccc1NC(=O)CSCC(=O)Nc1ccc(C)cc1,17 +1386,CCc1cccnc1-c1noc(C2CN(C(C)=O)C2)n1,5 +1387,CCc1cccnc1C(=O)N1CCNCC1c1cccc(Cl)c1,8 +1388,CCc1cccnc1NC(=O)c1cc(C(C)C)n(C)n1,8 +1389,CCc1ccnc(C(=O)N2CCNC(c3ccc(Cl)cc3)C2)c1,8 +1390,CCc1cn2c(n1)CC(C(=O)O)CC2,14 +1391,CCc1cnc(OC2CCN(C(=O)CN3C(=O)CCC3=O)CC2)nc1,8 +1392,CCc1cnccc1C(C)NC(=O)c1cc(C)nn1C,8 +1393,CCc1nc(-c2cc(S(=O)(=O)NCC(=O)NC3CCCc4ccccc43)c(C)s2)no1,13 +1394,CCc1nc(-c2ccc(Cl)c(F)c2)nn1CC(=O)NCc1cc(Cl)cc(Cl)c1,23 +1395,CCc1nc(-c2csc(S(=O)(=O)N3CCCC(C(=O)Nc4ccc(F)c(Cl)c4)C3)c2)no1,21 +1396,CCc1nc(C(=O)O)co1,5 +1397,CCc1nc(C(=O)O)nn1-c1ccccc1F,6 +1398,CCc1nc(C)cn2nc(-c3cc(=O)n4cc(C5CCN(C)CC5)cc(C)c4n3)cc12,7 +1399,CCc1nc(CN2CCN(C(=O)c3c(C)nn(C)c3C)CC2)cs1,8 +1400,CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1,13 +1401,CCc1nc(N2CCN3C(=O)CCC3C2)c2scc(C)c2n1,7 +1402,CCc1ncc(NC(=O)N2CCC(Cc3ccc(F)cc3)C2)cn1,24 +1403,CCc1ncn(C)c1NC(=O)c1cc(-c2ccccc2)n(-c2ccccc2)n1,7 +1404,CCc1ncnc(N2CCCC(COc3cc(C#N)ccn3)C2)c1F,8 +1405,CCc1ncnc(N2CCCN(c3nc4ccsc4c(=O)n3C)CC2)c1F,5 +1406,CCc1ncoc1C(=O)O,5 +1407,CCc1nn(C)cc1C(=O)O,9 +1408,CCc1nn2c(C)cc(C)nc2c1Cc1ccc(-c2nnc(C3CCNCC3)o2)cc1,5 +1409,CCc1nnc(-c2ccc(=O)n(CC(=O)Nc3ccc(C)cc3)c2)o1,10 +1410,CCc1nnc(-c2cccc(OCC(=O)Nc3ccccc3C)c2)o1,13 +1411,CCc1nnc(C2CCN(C(=O)c3ccccc3OC)CC2)s1,8 +1412,CCc1nnc(NC(=O)NC2(c3ccc(F)cc3)CCOCC2)s1,18 +1413,CCc1nnc([C@H]2C[C@@H](O)CN2C(=O)C(C)N2CCc3ccccc32)o1,8 +1414,CCc1nnc([C@H]2C[C@@H](O)CN2C(=O)C2COc3ccc(Cl)cc3C2)o1,10 +1415,CCc1noc(NC(C)=O)c1-c1ccc(C)c(S(=O)(=O)N2CCCc3ccccc32)c1,21 +1416,CCc1noc(NC(C)=O)c1-c1ccc(C)c(S(=O)(=O)Nc2c(C)cc(C)cc2C)c1,21 +1417,CCc1noc(NC(C)=O)c1-c1ccc(OC)c(S(=O)(=O)NC2CCCCCC2)c1,19 +1418,CCc1nocc1C(=O)O,4 +1419,CCc1oncc1C(=O)O,5 +1420,CCn1c(=O)[nH]c2cc(C(=O)N(C)C3CCN(C4CCN(C)CC4)C3)ccc2c1=O,14 +1421,CCn1c(=O)[nH]c2cc(C(=O)Nc3ccc(C(=O)NCc4ccc(F)cc4)cc3)ccc2c1=O,6 +1422,CCn1c(=O)c(=O)[nH]c2cc(C(=O)NCC3CN(C)CCO3)ccc21,13 +1423,CCn1c(=O)c(C(=O)N2CCN(C)CC2)nc2ccccc21,8 +1424,CCn1c(=O)n(CC(=O)N2CCC[C@H]3C(=O)N(C)C[C@H]32)c2ccccc21,5 +1425,CCn1c(C(=O)NCCC2=CCCCC2)cc2sc(Cl)cc21,5 +1426,CCn1c(C(=O)NCc2ccccc2OC)cc2sccc21,8 +1427,CCn1c(C)c(-c2nc(C3CC3)no2)c(S(=O)(=O)NCC(C)C)c1C,13 +1428,CCn1c(C)nnc1CN1CCN(c2cncc(OC)c2)CC1,5 +1429,CCn1c(C)nnc1SCc1nc(-c2ccccc2)oc1C,8 +1430,CCn1c(C2CCN(C(=O)CC(C)(C)C)C2)nc2cccnc21,8 +1431,CCn1c(C2CCN(C(=O)CCCc3ccccc3)C2)nc2cccnc21,8 +1432,CCn1c(C2CCN(C(=O)c3sc(-n4cccc4)nc3C)CC2)nn(CCOC)c1=O,11 +1433,CCn1c(CCNC(=O)c2ccc3c(c2)OCO3)nc2cccnc21,8 +1434,CCn1c(SCC(=O)N/N=C/c2ccco2)nnc1-c1ccc(Br)cc1,10 +1435,CCn1c(SCC(=O)c2ccc(F)cc2)nnc1-c1cc(OC)c(OC)c(OC)c1,8 +1436,CCn1c2ccccc2c2cc(-n3nncc3-c3ccccc3)ccc21,7 +1437,CCn1c2ccccc2c2cc(CNCCCn3ccnc3)ccc21,8 +1438,CCn1c2ccccc2c2cc(CNCCNCC(C)O)ccc21,8 +1439,CCn1cc(C(=O)NCc2ccccn2)c(=O)c2cc(OC)ccc21,8 +1440,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21,20 +1441,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21,13 +1442,CCn1cc(C(=O)O)c(=O)c2cnc(N3CCNCC3)nc21,13 +1443,CCn1cc(C(=O)O)c(C)n1,8 +1444,CCn1cc(C2CCN(C(=O)c3ccc4[nH]c(=O)n(C)c4c3)CC2)cn1,13 +1445,CCn1cc(CC(=O)O)cn1,8 +1446,CCn1cc(CN(C)C(=O)c2ccc(-c3ccccc3)cc2)cn1,5 +1447,CCn1cc(CN2CCN(C(=O)c3cccs3)CC2)ccc1=O,5 +1448,CCn1cc(CN2C[C@H](OC)C[C@H]2c2nnc3n2CCC3)cn1,8 +1449,CCn1cc(Cl)c(C(=O)Nc2c(C)nn(Cc3cccc(F)c3)c2C)n1,8 +1450,CCn1cc(Cl)c(C(=O)Nc2ccsc2C(=O)OC)n1,8 +1451,CCn1cc(NC(=O)C(c2ccc(Br)cc2)N2CCCC2)cn1,8 +1452,CCn1cc(NC(=O)N2CCCc3ccccc32)c2ccccc21,5 +1453,CCn1cc(NC(=O)N2CCN(c3ccc(C#N)cn3)CC2)cn1,26 +1454,CCn1cc(NC(=O)NCc2ccc3c(c2)OCO3)c2ccccc21,5 +1455,CCn1cc(NC(=O)Nc2ccc(OC(F)F)cc2)c2ccccc21,37 +1456,CCn1cc(S(=O)(=O)N2CCC(COc3ccc4nc(C)cn4n3)CC2)nc1C,8 +1457,CCn1cc(S(=O)(=O)N2CCCC(c3ccn(C)n3)C2)nc1C,12 +1458,CCn1cc(S(=O)(=O)N2CCOC(CC(=O)O)C2)nc1C,10 +1459,CCn1cc(S(=O)(=O)NC(CC(=O)O)c2ccsc2)nc1C,10 +1460,CCn1ccc(C(=O)Nc2ccc(OCc3nnc(-c4ccc(Cl)cc4)o3)cc2)n1,8 +1461,CCn1ccc2oc(C)c(C(=O)NCc3ccccc3Br)c2c1=O,5 +1462,CCn1ccc2sc(C)c(C(=O)NCCC(C)C)c2c1=O,8 +1463,CCn1ccc2sc(C)c(C(=O)NCCC3=CCCCC3)c2c1=O,8 +1464,CCn1ccnc(-n2nnc3ccccc32)c1=Nc1ccccc1,10 +1465,CCn1ccnc1N1CCN(C(=O)COc2ccc(Cl)cc2)CC1,8 +1466,CCn1cnc2c(N3CCN(c4nc5ccccc5o4)CC3)ncnc21,8 +1467,CCn1nc(C(=O)Nc2nc(-c3cccnc3)cs2)cc1C,5 +1468,CCn1nc(C(=O)O)cc1C,13 +1469,CCn1nc(C)c(/C=N/NC(=O)c2cccc(OC)c2)c1C,8 +1470,CCn1nc(C)c(C(=O)N2CC=C(c3ccc(C#N)cc3)CC2)c1C,5 +1471,CCn1nc(C)c(C(=O)N2CCC3(CCCN3C)CC2)n1,8 +1472,CCn1nc(C)c(C(=O)N2CCCC(Cn3ccnn3)C2)c1C,8 +1473,CCn1nc(C)c(C(=O)O)c1C,9 +1474,CCn1nc(C)c(CN2CCc3[nH]cnc3C2c2ccc(F)cc2)n1,13 +1475,CCn1nc(C)c(NC(=O)N2CCCN(S(C)(=O)=O)CC2)c1C,18 +1476,CCn1nc(C)cc1C(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1,12 +1477,CCn1nc(C)cc1C(=O)O,13 +1478,CCn1nc(NC(=O)c2ccc(C)cc2)c2cc3ccccc3nc21,11 +1479,CCn1nc2c(cc1=O)CN(C(=O)NC(C)c1c(F)cncc1F)CC2,21 +1480,CCn1ncc(/C=N/NC(=O)Cc2ccc(OC)cc2)c1C,8 +1481,CCn1ncc(C(=O)O)c1C,8 +1482,CCn1ncc(Cl)c1C(=O)Nc1ccc(C(=O)N2CCOCC2)cc1,13 +1483,CCn1nccc1CN1CCC(c2noc3cc(F)ccc23)CC1,8 +1484,CCn1ncn2cc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2c1=O,18 +1485,CCn1nnc2c(=O)n(CC(=O)c3ccc(OC)cc3)cnc21,13 +1486,CCn1nnc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccc(C(=O)N5CCN(C)CC5)cc4)cc3)nc21,10 +1487,CCn1nnc2c(SCC(=O)NCCc3ccccc3)ncnc21,5 +1488,CCn1nnc2ccc(-c3noc(Cc4ccccc4C)n3)cc21,5 +1489,CN(C(=O)/C=C/c1ccoc1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5,16 +1490,CN(C(=O)C(c1ccccc1)c1ccccc1)[C@H](CN1CC[C@H](O)C1)c1ccccc1,5 +1491,CN(C(=O)CCc1cccc(Cl)c1)C1CN(c2ccccn2)C1,8 +1492,CN(C(=O)CN1CCCC1=O)C1CCOc2ccc(Br)cc21,5 +1493,CN(C(=O)CN1c2ccccc2N(C2CC2)S1(=O)=O)c1ccccc1,8 +1494,CN(C(=O)COc1ccc(Cl)cc1)C1CCS(=O)(=O)C1,4 +1495,CN(C(=O)Cc1cc(Cl)sc1Cl)C1CCCCC1N1CCCC1,8 +1496,CN(C(=O)N1CCC(Cc2cccnc2)CC1)C1CCCC1,8 +1497,CN(C(=O)NCc1noc(-c2ccccc2)n1)C1CCCC1,8 +1498,CN(C(=O)OC(C)(C)C)C(CC(C)(C)F)C(=O)O,8 +1499,CN(C(=O)[C@H](N)CCc1ccccc1)C1CCOCC1,8 +1500,CN(C(=O)c1ccc2nccnc2c1)C1CN(c2ccccn2)C1,8 +1501,CN(C(=O)c1ccccc1OC1CC1)c1ccccn1,8 +1502,CN(C)C(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1,10 +1503,CN(C)C(=O)COc1ccc(Oc2ccccn2)cc1,8 +1504,CN(C)C(=O)Cn1cccc(C(=O)N2CCCC(C3CCC3)C2)c1=O,8 +1505,CN(C)C(=O)N1CCC(C(=O)O)CC1,13 +1506,CN(C)C(=O)N1CCCC(C(=O)O)C1,22 +1507,CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1,51 +1508,CN(C)C(=O)c1ccc(S(=O)(=O)c2ccc(NC(=O)[C@@](C)(O)C(F)(F)F)c(Cl)c2)cc1,20 +1509,CN(C)C(C)(C(=O)O)c1ccc(F)cc1,8 +1510,CN(C)C(CNC(=O)c1ccc2ccccc2c1)c1ccc(F)cc1,16 +1511,CN(C)C(CNS(=O)(=O)Cc1cc(F)ccc1F)c1ccco1,8 +1512,CN(C)C(CNS(=O)(=O)c1cccs1)c1ccco1,5 +1513,CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N[C@@]2(C)CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)nc1,30 +1514,CN(C)CC(=O)N1CCN(C(=O)c2ccc(-n3cnnn3)cn2)CC1,18 +1515,CN(C)CCC=C1c2ccccc2CCc2ccccc21,16 +1516,CN(C)CCCC(C)(O)C(Cc1ccccc1)c1ccccc1,13 +1517,CN(C)CCCCCCNC(=O)c1cccc(-c2cc(O)c3ncccc3c2)c1,5 +1518,CN(C)CCCN(C(=O)c1ccc2c(c1)OCCO2)c1nc2c(F)cc(F)cc2s1,5 +1519,CN(C)CCNC(=O)COc1c2cccc1Cc1cccc(c1OCC(=O)NCCN(C)C)Cc1cccc(c1OCC(=O)NCCN(C)C)Cc1cccc(c1OCC(=O)NCCN(C)C)C2,2 +1520,CN(C)CCOCC(=O)NC12CC3CC(CC(C3)C1)C2,16 +1521,CN(C)CCOc1cccc(NC(=O)C2CCCC2)c1,8 +1522,CN(C)CCSC1c2ccccc2CSc2ccccc21,5 +1523,CN(C)CCn1cc(C(=O)N2CCC3(CC2)OCc2ccccc23)c2ccc(Cl)cc21,8 +1524,CN(C)C[C@@H](NC(=O)N1Cc2c(N)n[nH]c2C1(C)C)c1ccccc1,21 +1525,CN(C)Cc1cccc(N=C(c2ccccc2)c2c(O)[nH]c3cc(C(=O)N(C)C)ccc23)c1,7 +1526,CN(C)S(=O)(=O)N(C)C1CN(c2ccc(-c3ccccc3)nn2)C1,8 +1527,CN(C)S(=O)(=O)c1ccc(NCC2(c3ccccc3)CCOCC2)nc1,18 +1528,CN(C)c1cc(NC(=O)CNC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O,20 +1529,CN(C)c1ccc(/C=N/NC(=O)C2CC2C(=O)N/N=C/c2ccc(N(C)C)cc2)cc1,18 +1530,CN(C)c1ccc(/C=N/NC(=O)c2ccn(Cc3ccc(Cl)cc3)n2)cc1,13 +1531,CN(C)c1ccc(C(=O)N2CCC(c3ccccc3F)C2)cn1,8 +1532,CN(C)c1ccc(C=Cc2cccc[n+]2C)cc1,6 +1533,CN(C)c1ccc(N2CCN(Cc3ccc(C#N)cc3)CC2)nn1,8 +1534,CN(C)c1ccc(NC(=O)c2cccc(N3C(=O)c4cccnc4C3=O)c2)cc1,5 +1535,CN(C)c1ccc(OC2CCN(C(=O)Nc3cccs3)C2)nn1,8 +1536,CN(C)c1ccc(S(=O)(=O)N2CCCC2C2CCC2)cn1,8 +1537,CN(C)c1ccc(SCOCSc2ccc(N(C)C)cc2)cc1,10 +1538,CN(C)c1cccc(-c2c3c(=O)n(-c4ccccc4Cl)[nH]c3cc(=O)n2C)c1,5 +1539,CN(C)c1cccc(-n2c(C(F)(F)F)nn(C)c2=S)c1,13 +1540,CN(C)c1cccc(C(=O)NCC2(c3ccsc3)CCOCC2)c1,7 +1541,CN(C)c1cccc(C(=O)NCC2CCN(c3ccccn3)CC2)c1,8 +1542,CN(C)c1cccc(S(=O)(=O)NC(CC(=O)O)c2cccs2)c1,10 +1543,CN(C)c1cccc2c(S(=O)(=O)Nc3ccc(NC(=O)C(C)(C)CO)cc3)cccc12,13 +1544,CN(C)c1nc(CNC(=O)C2CCCCC2)nc(N2CCOCC2)n1,16 +1545,CN(C)c1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1,19 +1546,CN(C)c1nc2ccc(NC(=O)c3cncc(N4CCOCC4)c3)cc2[nH]1,11 +1547,CN(C)c1ncc2c(n1)CCC(NC(=O)Cc1cccs1)C2,16 +1548,CN(C)c1nccc2c1CN(C(=O)[C@]13CCC[C@H]1NCC3)CC2,8 +1549,CN(C1CCN(Cc2ccc(C#N)cc2)C1)S(=O)(=O)C1CC1,13 +1550,CN(CC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)NO)cc1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F,13 +1551,CN(CC(=O)NC12CC3CC(CC(C3)C1)C2)CC1CCCC1O,8 +1552,CN(CC(=O)NC1CCN(Cc2ccccc2)CC1)c1nc2c(Cl)cccc2s1,8 +1553,CN(CC(=O)Nc1cccnc1)c1nc2c(F)cccc2s1,18 +1554,CN(CC(=O)O)C(=O)c1cccc(C(F)(F)F)c1,8 +1555,CN(CC(=O)O)C1CCS(=O)(=O)C1,13 +1556,CN(CC(=O)O)S(=O)(=O)c1ccc(C(F)(F)F)cc1,5 +1557,CN(CC1CCN(C(=O)Nc2ccccc2)CC1)C(=O)CCN1CCCC1=O,23 +1558,CN(CC1CCN(C(=O)OC(C)(C)C)CC1)c1cc(C(F)(F)F)ccn1,5 +1559,CN(CC1CN(c2nc3ccccc3s2)C1)S(=O)(=O)C1CC1,8 +1560,CN(CCC1CCCCN1C)C(=O)C1CCC(C(F)(F)F)NC1=O,9 +1561,CN(CCCCCCNc1ccnc2cc(Cl)ccc12)CCCCCCNc1ccnc2cc(Cl)ccc12,16 +1562,CN(CCCNC(=O)C1CCCN(C(=O)c2cccc(Cl)c2)C1)c1ccccc1,17 +1563,CN(CCCNC(=O)c1ccc2nc3c(c(Cl)c2c1)CCCC3)Cc1ccccc1,8 +1564,CN(CCCNC(=O)c1cccn1-c1cccnc1)c1ccccc1,8 +1565,CN(CCCNc1cccc2c1NC(=O)CO2)c1ccccc1,30 +1566,CN(CCO)c1nc(-c2ccccc2)c2cc(Br)ccc2n1,8 +1567,CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1,56 +1568,CN(CCOc1ccccc1)S(=O)(=O)N1CCC(C(=O)O)CC1,8 +1569,CN(C[C@H](O)CO)C(=O)c1ccc(C(F)F)c(F)c1,10 +1570,CN(Cc1ccc(C(C)(C)C)cc1)Cc1cccc2ccccc12,16 +1571,CN(Cc1ccc(Cl)cc1)C(=O)CC1(C)CCS(=O)(=O)N1,5 +1572,CN(Cc1ccc2c(c1)OCCO2)Cc1csc(C2CC2)n1,8 +1573,CN(Cc1cccc2ccccc12)C(=O)c1ncn(-c2ccc(OC(F)F)cc2)n1,10 +1574,CN(Cc1ccccc1)C(=O)c1ccc(-c2cccs2)nc1,8 +1575,CN(Cc1ccccc1)c1ccc2cc(C(=O)O)c(=O)oc2c1,12 +1576,CN(Cc1cccnc1Oc1ccccc1)C(=O)NCc1ccco1,8 +1577,CN(Cc1ncn[nH]1)C(=O)c1ccccc1C(C)(C)C,13 +1578,CN(Cc1ncnn1CC(F)F)S(=O)(=O)c1ccc(C(=O)O)cc1,13 +1579,CN(Cc1nnc(-c2ccccc2O)o1)C1CCC(C(F)(F)F)CC1,8 +1580,CN(c1cccc(CNc2nc(Nc3ccc(O)cc3)ncc2C(F)(F)F)c1)S(C)(=O)=O,46 +1581,CN(c1ccccc1)c1ccc2c(c1)CCC[C@H]2CNc1cnccc1C(=O)O,15 +1582,CN(c1ccnc(C(F)(F)F)c1)C1CCNCC1,16 +1583,CN(c1ccncn1)C1CCN(CCc2ccc3c(c2)CCO3)CC1,8 +1584,CN(c1nc2cc(Cl)ccc2o1)C1CN(c2nccnc2C#N)C1,10 +1585,CN(c1ncc(Cl)cn1)C1CCN(C(=O)c2ccc(C(F)(F)F)nc2)CC1,5 +1586,CN(c1ncc(Cl)cn1)C1CCN(Cc2ncnn2C)CC1,8 +1587,CN(c1ncc(Cl)cn1)C1CCN(c2nccn(C)c2=O)CC1,5 +1588,CN(c1ncnc2ccsc12)C1CN(c2nccnc2C#N)C1,16 +1589,CN1C(=O)C2CCCN2C(=O)/C1=C/c1ccc(O)cc1,5 +1590,CN1C(=O)COC(C(=O)N2Cc3ccccc3C2)C1c1ccccc1,8 +1591,CN1C(=O)Cc2cc(NC(=O)Nc3cccc(Cl)c3)ccc21,23 +1592,CN1C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)[C@@]1(CO)c1ccccc1,5 +1593,CN1C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)[C@]1(CO)c1ccccc1,5 +1594,CN1C(=O)[C@@H](NC(=O)c2cc3ccccc3[nH]2)N=C(c2ccccc2)c2ccccc21,5 +1595,CN1C(=O)c2sccc2N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21,5 +1596,CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O,29 +1597,CN1C(C(=O)Nc2ccccn2)=C(O)c2sccc2S1(=O)=O,18 +1598,CN1CC(=O)N(CC(=O)N2CCCC2c2ccc(F)cc2)C1=O,5 +1599,CN1CC(c2ccc(Cl)cc2)[C@H](C(=O)c2ccccc2)[C@]12C(=O)Nc1ccccc12,13 +1600,CN1CC(c2ccnc(N)n2)C2(C1)CN(C(=O)C(C)(C)CN1CCOCC1)C2,8 +1601,CN1CCC(N(C)Cc2csc(Nc3ccccc3)n2)C1=O,13 +1602,CN1CCC(NC(=O)Nc2cnn(-c3ccccc3Br)c2)C1=O,15 +1603,CN1CCC(O)(c2ccsc2C(=O)c2sccc2C2(O)CCN(C)CC2)CC1,5 +1604,CN1CCC(c2ccc3c(c2)CSc2sccc2C3=O)CC1,6 +1605,CN1CCC2CN(S(=O)(=O)C3=Cc4ccccc4CC3)CC2C1,7 +1606,CN1CCCCC1COC(=O)C1(O)c2ccccc2CCc2ccccc21,8 +1607,CN1CCCN(C(=O)CN2CCN(c3ccccn3)CC2)c2ccc(F)cc21,8 +1608,CN1CCN(C(=O)C2CCCCN2C(=O)c2ccco2)Cc2ccccc21,8 +1609,CN1CCN(C(=O)CC2CSc3ccccc3NC2=O)CC1,13 +1610,CN1CCN(C(=O)COc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)CC1,7 +1611,CN1CCN(C(=O)N2CCCCC(c3ccccc3)C2)CC1,5 +1612,CN1CCN(C(=O)[C@@H]2[C@@H](C(=O)O)C2(C)C)CC1,10 +1613,CN1CCN(C(=O)c2ccccc2NC(=O)NC2CCCCC2)CC1,11 +1614,CN1CCN(C(C(=O)O)c2cccc(Cl)c2)CC1,8 +1615,CN1CCN(C(CNC(=O)c2ccco2)c2ccsc2)CC1,8 +1616,CN1CCN(C)C(CNC(=O)c2c(O)cc(Cl)cc2Cl)C1,13 +1617,CN1CCN(C2=C(c3ccccc3)CCOc3cc(Cl)ccc32)CC1,5 +1618,CN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1,29 +1619,CN1CCN(CC(=O)Nc2c(C(N)=O)nnn2Cc2ccccc2)CC1,8 +1620,CN1CCN(CCNC(=O)c2cc(Cl)c[nH]2)CC1(C)C,10 +1621,CN1CCN(S(=O)(=O)N[C@@H]2CC(Cn3cccn3)C[C@H]2O)CC1,21 +1622,CN1CCN(c2ccc(C(=O)Nc3ccc([C@@H]4C[C@H]4N)cc3)cc2)CC1,5 +1623,CN1CCN(c2ccc(C(=O)O)nn2)CC1,8 +1624,CN1CCN(c2ccc(CNC(=O)NC3c4ccccc4CC3O)cn2)CC1,13 +1625,CN1CCN(c2ccc(Nc3ncc4cc5n(c4n3)C3(CCCCC3)CNC5=O)nc2)CC1,11 +1626,CN1CCN(c2cccc(C(=O)NCC3(C)CCCCO3)n2)CC1,8 +1627,CN1CCN(c2ccnc(NC(=O)[C@H]3C[C@@H]3C3CCOCC3)c2)CC1,8 +1628,CN1CCN(c2cnc(C(=O)O)cn2)CC1,5 +1629,CN1CCN(c2ncc(-c3cc(Cl)cc(Cl)c3Cl)c(N)n2)CC1,5 +1630,CN1CCN(c2ncnc3sc4c(c23)CCCCC4)CC1,8 +1631,CN1CCN(c2ncnc3scc(-c4ccccc4Cl)c23)CC1,8 +1632,CN1CCN2c3ccccc3Cc3ccccc3C2C1,16 +1633,CN1CCOC(c2ccccc2)c2ccccc2C1,8 +1634,CN1CCS(=O)(=O)CC1CC(=O)O,13 +1635,CN1CCc2c(sc(NC(=O)c3cc(-c4ccccc4)nc4ccccc34)c2C(N)=O)C1,16 +1636,CN1CCc2c(sc3nc(=S)[nH]c(Nc4ccccc4)c23)C1,13 +1637,CN1CCc2cc3c(cc2C(=O)Cc2cc4c(cc2C1)OCO4)OCO3,8 +1638,CN1CCc2cc3c(cc2C(=O)Cc2ccc4c(c2C1)OCO4)OCO3,5 +1639,CN1CCc2ccccc2C1CNC(=O)c1ccc(Cl)c(Cl)c1,8 +1640,CN1CCc2nc(NC(=O)c3cccc(F)c3)sc2C1,10 +1641,CN1C[C@@H](Nc2cnn(C)c(=O)c2Br)C[C@@H](c2ccccc2)C1,5 +1642,CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21,45 +1643,CN1C[C@H](Nc2cnn(C)c(=O)c2Br)C[C@H](c2ccccc2)C1,5 +1644,CN1Cc2c(ccc3c2OCO3)-c2ccc3cc4c(cc3c21)OCO4,8 +1645,CN1Cc2c(ccc3c2OCO3)[C@@H]2[C@H]1c1cc3c(cc1C[C@@H]2O)OCO3,13 +1646,CN1Cc2cc(Cl)ccc2-n2c(nnc2C2CCC(Oc3ccccn3)CC2)C1,5 +1647,CN1c2ccc(F)cc2N(CC(=O)N2CCOCC2)S1(=O)=O,5 +1648,CN1c2ccc(F)cc2N(CCNC(=O)C(C)(C)Oc2ccc(Cl)cc2)S1(=O)=O,9 +1649,CN=S(=O)(c1ccc(NS(=O)(=O)CCOC)cc1)N(C)C,16 +1650,CN=S1(=O)CCC2(CC1)CN(CC(C)c1ccccc1)CCO2,8 +1651,CN=S1(=O)CCCC2(CCCN2C(=O)CCCc2ccc3ccccc3c2)C1,8 +1652,CNC(=O)C(NC(=O)C1CC1c1ccc(C(F)(F)F)cc1)c1ccccc1,29 +1653,CNC(=O)C1(NC(=O)c2cc(C)c3ccccc3n2)CCCC1,8 +1654,CNC(=O)C1CCCCN1C(=O)Cc1csc(-c2cccnc2)n1,5 +1655,CNC(=O)C1CCCN1S(=O)(=O)c1c(C)csc1C(=O)O,7 +1656,CNC(=O)C1CCS(=O)(=O)C12CN(C(=O)c1n[nH]c(C(F)(F)F)c1C)C2,18 +1657,CNC(=O)C1CN(C(=O)c2c(Cl)cccc2OCC2CC2)C1,10 +1658,CNC(=O)C1CN(S(=O)(=O)CC(C(C)C)C(C)C)CCO1,8 +1659,CNC(=O)CC1CCN(C(=O)Cc2ccoc2)CC1,8 +1660,CNC(=O)CN1CCC(NC(=O)NC(C)C2CC3CCC2C3)CC1,18 +1661,CNC(=O)CN1CCN(C(=O)c2nnc3ccccc3n2)CC1,5 +1662,CNC(=O)Cc1ccc(NC(=O)c2cccnc2SC)cc1,19 +1663,CNC(=O)NC(=O)CSc1ncnc2scc(-c3cccc(OC)c3)c12,5 +1664,CNC(=O)NC(=O)Cn1c2c(c(=O)n3nc(-c4cccc(C)c4)cc13)CCC2,13 +1665,CNC(=O)O[C@H]1COc2ccc(N3CCN(C4COC4)CC3)cc2[C@@H]1NC(=O)c1ccc(F)cc1,44 +1666,CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCO)S(C)(=O)=O)c(C3CC3)cc12,13 +1667,CNC(=O)c1c(C)oc2cc(Oc3ncnc4cc(OC)c(OC)cc34)ccc12,11 +1668,CNC(=O)c1cc(Cl)ccc1NCc1ccc(C#N)cc1,18 +1669,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(F)(C(F)(F)F)C(F)(F)F)ccc3F)cc2)ccn1,23 +1670,CNC(=O)c1cc2ccccc2[nH]1,13 +1671,CNC(=O)c1ccc(C(=O)N2CCN(Cc3cc(C)no3)CC2)cn1,8 +1672,CNC(=O)c1ccc(C)c(NC(=O)c2ccnn2C)c1,18 +1673,CNC(=O)c1ccc(CNC(=O)N2CCC(C3CCOCC3)C2)cc1,15 +1674,CNC(=O)c1ccc(NC(=O)N2CCCC2(C)Cc2ccccc2)nn1,8 +1675,CNC(=O)c1cccc(NC(=O)c2nc(-c3ccccc3)oc2C2CC2)c1,26 +1676,CNC(=O)c1nn(C)c2ccc(Nc3nccc(-n4cc(CN(C)C)c(C)n4)n3)cc12,8 +1677,CNC1CCCN(C(=O)CCNC(=O)N2CCc3ccccc3C2)C1,8 +1678,CNCCCC12CCC(c3ccccc31)c1ccccc12,16 +1679,CNCCOc1ccccc1C(C)(C)Nc1nccn(-c2cc(C(=O)NC3CC3)ccc2C)c1=O,5 +1680,CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1,23 +1681,CNS(=O)(=O)C1CCN(Cc2nnc(-c3ccc(Cl)cc3)n2C)CC1,21 +1682,CNS(=O)(=O)CC1CCC(N(C)c2ncnc3[nH]ccc23)CC1,41 +1683,CNS(=O)(=O)CCn1cc(-c2ccc(OC)cc2Cl)nn1,13 +1684,CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1,16 +1685,CNS(=O)(=O)c1cccc(C(C)NC(=O)c2cn[nH]c2-c2ccccc2F)c1,23 +1686,CNc1cc(C(=O)O)c2ccccc2n1,5 +1687,CNc1nc(-c2cccc(-c3csc(NC)n3)n2)cs1,13 +1688,CNc1nc(C)c(-c2nc(Nc3cccc(S(N)(=O)=O)c3)ncc2F)s1,13 +1689,CNc1nc(NC2CCN(Cc3ccc4c(cc(C#N)n4CC45CC(NC=O)(C4)C5)c3C)CC2)c2cc(CC(F)(F)F)sc2n1,4 +1690,CNc1nc(SCC(N)=O)nc2nc3c(c(-c4cccs4)c12)CCCC3,5 +1691,CNc1ncc(-c2nnnn2-c2ccc(F)cc2)c(C(F)(F)F)n1,16 +1692,CNc1ncc2cc(-c3ccc(-c4cccc(C)n4)cc3Cl)c(=O)n(CC3OCC(N)CO3)c2n1,10 +1693,CNc1nccc(CN(C2CCC(N)CC2)S(=O)(=O)c2ccc(S(=O)(=O)N(Cc3ccc(Cl)cc3)C3CCCC3)cc2)n1,20 +1694,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC(=O)c3ccco3)CS[C@H]12)c1csc(N)n1,23 +1695,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1csc(N)n1,18 +1696,CO/N=C/NC(=O)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1C,5 +1697,COC(=O)/C(=C1/OC(=O)C(c2ccccc2)=C1O)c1ccccc1,5 +1698,COC(=O)C(C)CN(CCNC(C)=O)C(=O)c1ccc(C(F)(F)F)cc1,15 +1699,COC(=O)C(C)n1c(CN2CCOCC2)nc2c1c(=O)[nH]c(=O)n2C,8 +1700,COC(=O)C(CC(C)C)NC(=O)CC(c1ccccc1)c1ccccc1,5 +1701,COC(=O)C(CC(C)C)NC(=O)CCCNC(=O)c1ccc(C(C)(C)C)cc1,16 +1702,COC(=O)C(CC(C)C)NC(=O)CCCNC(=O)c1ccc(OC)cc1,18 +1703,COC(=O)C(Cc1ccccc1)NC(=O)CCCNC(=O)c1cccc(OC)c1,18 +1704,COC(=O)C(Cc1ccccc1)NC(=O)c1cc2occc2n1Cc1ccccc1F,5 +1705,COC(=O)C(Nc1ccccc1Cl)(c1cc(C)c(O)c(C)c1)C(F)(F)F,5 +1706,COC(=O)C(O)(CC(=O)O)C(OC(=O)/C=C/c1ccc(O)cc1)C(=O)O,10 +1707,COC(=O)C1=C(C)NC(c2ncc(F)cc2F)=NC1c1ccc(F)cc1Cl,12 +1708,COC(=O)C1=C(C)Nc2nnnn2C1c1cccc(OC)c1,18 +1709,COC(=O)C1=C(N)Oc2cc(C)oc(=O)c2C1c1ccccc1F,10 +1710,COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C\COC(=O)c2ccc(OC3OC(CO)C(O)C(O)C3O)c(OC)c2)C1CC(=O)OCCc1ccc(O)cc1,13 +1711,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1C=C[C@]21C=C([C@H](C)OC(=O)/C=C/c2ccc(O)cc2)C(=O)O1,10 +1712,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1CC(OC)O[C@@H]2C,13 +1713,COC(=O)C1C(CC(C)=O)C=CC(O)C12Oc1cc(C)cc(O)c1C2=O,10 +1714,COC(=O)C1C(c2cccc(F)c2)c2c([nH][nH]c2=O)CC1(C)O,42 +1715,COC(=O)C1CCc2nnc(CNC(=O)c3ccco3)n2C1,8 +1716,COC(=O)C1CCc2nnc(Cn3nc(C)cc3C)n2C1,8 +1717,COC(=O)C1c2c(/C=C/C(=O)OC(Cc3ccc(O)c(O)c3)C(=O)O)ccc(O)c2OC1c1ccc(O)c(O)c1,10 +1718,COC(=O)CCCNC(=O)C(CC(C)C)NC(=O)c1ccc(C(C)(C)C)cc1,16 +1719,COC(=O)CCCNC(=O)C(CC(C)C)NC(=O)c1ccc(OC)cc1,23 +1720,COC(=O)CCCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C)cc1,14 +1721,COC(=O)CCNC(=O)C(CC(C)C)NC(=O)c1ccc(Cl)cc1,22 +1722,COC(=O)CN1N=C(C(=O)N2CCCCCC2)S(=O)(=O)c2ccccc21,8 +1723,COC(=O)CNC(=O)c1csc(-c2cc3ccccc3n2C)n1,13 +1724,COC(=O)COc1ccc(NC(=O)C(C)CN)c2ccccc12,8 +1725,COC(=O)CSC1CCN(C(=O)Cc2ccccc2Cl)C1,5 +1726,COC(=O)CSc1nc(-c2ccccc2)nc2c1CCCC2,5 +1727,COC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C)c2C)-n2c(C)nnc21,8 +1728,COC(=O)C[C@H]1C(C)(C)[C@H](OC(=O)c2ccccc2)C2CC3=C4CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CCC3[C@@]1(C)C2=O,5 +1729,COC(=O)Cn1c(Sc2cccc(Cl)c2)nc2c(=O)n(C)c(=O)n(C)c21,8 +1730,COC(=O)N1CC[C@@H]2[C@H]1CCC[C@@]2(O)C#Cc1cccc(C)c1,5 +1731,COC(=O)N1CCc2ccc(NC(=O)NC3CCOCC3)cc2C1,43 +1732,COC(=O)N1CCc2ccccc2C1C(=O)Nc1ccc(F)c(Cl)c1,26 +1733,COC(=O)Nc1cc(NC(=O)c2ccc3c(=O)n(-c4ccccc4)c(=O)[nH]c3c2)ccc1F,5 +1734,COC(=O)Nc1ccc(S(=O)(=O)N2CCCN(C3CCOC3)CC2)cc1,12 +1735,COC(=O)Nc1nc(SCc2cccc(C(F)(F)F)c2)n[nH]1,13 +1736,COC(=O)Nc1nc2ccc([S+]([O-])c3ccccc3)cc2[nH]1,10 +1737,COC(=O)[C@@H](Cc1ccc(-c2cn(C)c(C(C)=O)n2)cc1)NC(=O)OC(C)(C)C,5 +1738,COC(=O)[C@H](CCSC)NC(=O)Cn1ccc2cc(OCc3ccccc3)ccc21,5 +1739,COC(=O)[C@H](CCSC)NC(=O)c1cc(-c2ccccn2)nc2cc(F)ccc12,8 +1740,COC(=O)[C@H](Cc1c[nH]c2ccccc12)N(Cc1ccccc1)Cc1ccccc1,8 +1741,COC(=O)[C@H](Cc1ccc(-c2cn(C)c(C(C)=O)n2)cc1)NC(=O)OC(C)(C)C,12 +1742,COC(=O)[C@H](Cc1ccccc1)NC(=O)C(C)Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1,15 +1743,COC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1,8 +1744,COC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(C)nc2onc(C)c12,10 +1745,COC(=O)[C@H](c1ccccc1Cl)N1CCC2SC(=O)C=C2C1,5 +1746,COC(=O)[C@H]1O[C@@H](Oc2cc3oc(-c4ccc(O)cc4)cc(=O)c3c(O)c2O)[C@H](O)[C@@H](O)[C@@H]1O,13 +1747,COC(=O)c1[nH]c(C)c(C(O)=C2C(=O)C(=O)N(Cc3cccnc3)C2c2ccc(C(C)C)cc2)c1C,16 +1748,COC(=O)c1c(-c2ccccc2)nc2n(C)c3ccccc3n12,8 +1749,COC(=O)c1c(NC(=O)CCCC(=O)O)sc2c1CCCCC2,13 +1750,COC(=O)c1c(NC(=S)N2CCCC(C)C2)sc2c1CCC2,5 +1751,COC(=O)c1c(NC(=S)NCc2ccccc2)sc2c1CCC2,12 +1752,COC(=O)c1c(NCCC(C)C)c2cccc(Cl)c2[nH]c1=O,17 +1753,COC(=O)c1c(NCc2c(C)noc2C)c2cccc(Cl)c2[nH]c1=O,16 +1754,COC(=O)c1c2c(c(OC)c3c1CCC(C)(C)O3)OC(C)(C)CC2,18 +1755,COC(=O)c1c[nH]c2cc(Br)ccc12,8 +1756,COC(=O)c1c[nH]c2ccc(Br)cc12,8 +1757,COC(=O)c1cc(C(F)(F)F)nc(SCc2cccs2)c1C#N,5 +1758,COC(=O)c1cc(CN2CCN(C(=N)N)CC2)cc(C(=O)N2CCN(C(=O)c3ccc(C(=N)N)cc3)CC2)c1,8 +1759,COC(=O)c1cc(Cl)c(O)c(S(=O)(=O)Nc2cc(-c3ccccc3)c(F)cc2F)c1,8 +1760,COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1ccoc1COc1ccccc1,5 +1761,COC(=O)c1cc(OC)c(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)c(OC)c1,5 +1762,COC(=O)c1cc(OC)c2c(c1-c1c(C(=O)OC)cc(OC)c3c1OCO3)OCO2,5 +1763,COC(=O)c1cc(OCc2ccccc2F)c2cc(C)ccc2n1,8 +1764,COC(=O)c1cc2c(ncn2C)c(F)c1Nc1ccccc1F,5 +1765,COC(=O)c1ccc(C(=O)NCC#CCOc2ccccc2OC)cc1,15 +1766,COC(=O)c1ccc(CN2CCC(c3nnc(C(C)C)o3)CC2)o1,8 +1767,COC(=O)c1ccc(CSc2ncc(CO)n2Cc2ccccc2)o1,10 +1768,COC(=O)c1ccc(CSc2nnnn2Cc2ccccc2)cc1,5 +1769,COC(=O)c1ccc(NC(=S)NC(=O)c2ccc(Cn3cc(Cl)cn3)o2)cc1,5 +1770,COC(=O)c1ccc(OC)c(-c2c(OC)cc(OC)cc2OC)c1,8 +1771,COC(=O)c1ccc(OC)cc1O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,26 +1772,COC(=O)c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(OC)c1,5 +1773,COC(=O)c1ccc(S(=O)(=O)N2CC(n3ccnn3)C2)cc1,20 +1774,COC(=O)c1ccc(S(=O)(=O)NC2CCCNC2C)cc1OC,13 +1775,COC(=O)c1cccc(C(=O)NC(=S)NCc2cccnc2)c1,13 +1776,COC(=O)c1cccc(N(C)CC2CCCC2O)n1,13 +1777,COC(=O)c1ccccc1N(C)C(=O)CN1CCCC(O)(C(N)=O)C1,8 +1778,COC(=O)c1ccccc1NC(=O)CCc1ccc(-c2ccccc2)o1,8 +1779,COC(=O)c1ccccc1NC(=O)CN1CCC(N2CCCC2)CC1,8 +1780,COC(=O)c1ccccc1NC(=O)CNCn1cnc2ccccc21,21 +1781,COC(=O)c1ccccc1NC(=O)c1ncn(-c2ccccc2)n1,8 +1782,COC(=O)c1ccccc1NC(=O)c1oc2ccccc2c1C,4 +1783,COC(=O)c1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O,10 +1784,COC(=O)c1cccnc1COc1ccc(Cl)cc1C(N)=O,8 +1785,COC(=O)c1cn(CC(=O)Nc2cccc(C)c2C)c2ccccc12,18 +1786,COC(=O)c1cnn(-c2cc(Oc3cc(C)ccc3C)nc(C)n2)c1N,5 +1787,COC(=O)c1cnn(CC(=O)NC2(c3ccc(OC(F)(F)F)cc3)CC2)c1,22 +1788,COC(=O)c1coc(Cn2cnc3sc4c(c3c2=O)CCC(C)C4)c1,8 +1789,COC(=O)c1nc(C)c2cc(Oc3ccccc3)ccc2c1O,8 +1790,COC(=O)c1nccnc1NC(=O)c1cc(Cl)ccc1F,10 +1791,COC(=O)c1nn(Cc2ccc(Cl)cc2)c2c1Cc1ccccc1-2,5 +1792,COC(=O)c1sc2ccccc2c1NC(=O)c1c(C)cnn1C,8 +1793,COC(=O)c1sccc1NC(=O)C1C2C=CC(O2)C1C(=O)O,5 +1794,COC(=O)c1sccc1NC(=O)CSc1ncccn1,5 +1795,COC(=O)c1sccc1NC(=O)CSc1nnnn1C,5 +1796,COC(C(=O)Nc1cn(-c2ccccc2)nn1)C1CC1,8 +1797,COC(C(=O)O)c1cnn(C)c1,8 +1798,COC(C)(C(=O)O)C(=O)NCc1ccccc1NS(C)(=O)=O,13 +1799,COC(C)c1noc(COc2ccc(F)cc2-c2ccnn2C)n1,8 +1800,COC(CNc1ncnc2ccc(Cl)cc12)c1ccco1,5 +1801,COC(F)(C(=O)Nc1sc(C(=O)N2CCCCC2)c(C)c1C#N)C(F)(F)F,13 +1802,COC(OC)C1CCN(c2ccc([C@@H]3c4ccc(O)cc4CC[C@@H]3c3ccccc3)cc2)CC1,8 +1803,COC1(C)C(O)C(=O)C(C)=C(Oc2cc(C)cc(O)c2C)C1O,5 +1804,COC1(CNC(=O)CN2C(=O)CCC2=O)Cc2ccccc2C1,10 +1805,COC1(c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c2C1=O,5 +1806,COC1=C(OC)C(=O)C(CCCCCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)=C(C)C1=O,4 +1807,COC1=C(OC)[C@H](O)[C@H](C/C=C(\C)CC/C=C(\C)CCC=C(C)C)[C@@H](C)C1=O,13 +1808,COC1=CC(=O)O[C@@H](CCc2ccc3c(c2)OCO3)C1,8 +1809,COC1=CCC2=C(CCNC2Cc2ccc(O)c(OC)c2)C1,10 +1810,COC1C(O)C(C)OC(OC2C(CO)O[C@@H](O[C@@H]3CC4CCC5C(CC[C@]6(C)[C@@H](C7=CC(=O)OC7)CC[C@]56O)[C@@]4(C)[C@H](OC(C)=O)C3)C(O)C2O)C1O,15 +1811,COC1C2CC3CN(C(=O)NCc4cnc(C)n4-c4ccccc4)C1C3C2,11 +1812,COC1CC(O[C@H]2CC[C@]3(C)C4CC[C@]5(C)C(C6=CC(=O)OC6)=CCC56OC46CC[C@@H]3C2)OC(C)C1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,16 +1813,COC1CCC(CNC(=O)C2NCC23CCCC3)CC1,8 +1814,COC1CCC(N2C(=O)CNc3ncc(-c4ccc(C(C)(C)O)nc4)nc32)CC1,15 +1815,COC1CCCC(C)OC(=O)Cc2cc(O)cc(O)c2C(=O)C1,5 +1816,COC1CCCCC1C(=O)NCc1ccc(C(=O)Nc2ccncc2)cc1,25 +1817,COC1CCCN(C(=O)Nc2ccncc2-c2ccccc2)C1,8 +1818,COCC(=O)N1CCN(S(=O)(=O)c2cn(C)cn2)CC1,5 +1819,COCC(=O)N1CCc2cc(NC(=O)Cn3cc(Cl)cn3)ccc21,15 +1820,COCC(C)NC(=O)c1c(-c2ccccc2Cl)noc1C,5 +1821,COCC1(O)CCN(C(=O)Nc2ccnc(Oc3ccccc3Cl)c2)CC1,26 +1822,COCC1CCN(C(=O)c2ccc3ccc(OC)cc3c2)CC1,8 +1823,COCC1OC(=O)c2coc3c2C1(C)C1=C(C3=O)C2CCC(=O)C2(C)CC1O,5 +1824,COCCCNC(=O)Cc1cc(-c2ccc(Cl)cc2)on1,13 +1825,COCCCNC(=O)c1nc(NC(C)C)ncc1Br,8 +1826,COCCCc1sc(-c2ccccc2)nc1C(=O)Nc1ccccc1-c1nc2cc(CN3CCCC3)cnc2s1,8 +1827,COCCCn1c(-c2ccc(Br)cc2)nc2oc3ccccc3c(=O)c2c1=O,5 +1828,COCCCn1c(C2CCCCC2)nc2oc3cc(OC)ccc3c(=O)c2c1=O,13 +1829,COCCN(Cc1ccoc1)C(=O)C1COc2ccccc2O1,8 +1830,COCCN(Cc1ccoc1)C(=O)Nc1ccccc1Cl,5 +1831,COCCN(Cc1ccoc1)S(=O)(=O)c1cc(C)c(C)cc1C,5 +1832,COCCN1CCC(NC(=O)Cc2cccc(OC)c2)CC1,16 +1833,COCCN1CCCC(NC(=O)c2cc3ccncc3s2)C1,13 +1834,COCCN1CCN(Cc2ccc(-c3n[nH]c4c3C(=O)c3c(NC(=O)NN5CCOCC5)cccc3-4)cc2)CC1,23 +1835,COCCN1CCN(c2nccc3c(=O)[nH]cnc23)CC1,21 +1836,COCCNC(=O)CCc1csc2nc(-c3ccccc3)cn12,20 +1837,COCCNC(=O)NCC1(c2ccc(OC)cc2)CCCC1,12 +1838,COCCNC(=O)c1nnn2c1c(=O)[nH]c1cc(C)ccc12,34 +1839,COCCOC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3c(C)cc(C)cc3C)cc12,10 +1840,COCCOc1ccc(-c2cn(-c3ccccc3)c3nc[nH]c(=O)c23)cc1,5 +1841,COCCOc1nc(-c2ccc(Cl)nc2)nc2c1CN(C(=O)c1ncn3ccccc13)CC2,15 +1842,COCCc1nc(-c2cnc(C3CCCC3)nc2N)no1,8 +1843,COCCn1c(-c2ccnn2C)nnc1N1CCN2CCOCC2C1,8 +1844,COCCn1c(CCc2ccccc2)nnc1SCC(=O)c1ccc(Cl)cc1,5 +1845,COCCn1c(NC(=O)C2(C)CCCN(C(=O)c3ccccc3)C2)nc2ccccc21,13 +1846,COCCn1c(SC(C)C)nnc1-c1c[nH]c2ccccc12,26 +1847,COCCn1cc(-c2cncc(Br)c2)nn1,8 +1848,COCCn1cc(C(=O)NCCc2c[nH]c3ccc(F)cc23)c2ccccc21,15 +1849,COCCn1cc(C(=O)c2ccc(C)cc2)c(=O)c2cc(F)ccc21,8 +1850,COC[C@@]12CC[C@H](OC)[C@]34C([C@H]([C@H](OC)[C@H]13)[C@]1(O)[C@H]3[C@@H](O)[C@](O)(C[C@H]34)[C@@H](OC)[C@@H]1O)N(C)C2,10 +1851,COCc1cccc(C(=O)N(C)Cc2nc(=O)c3ccccc3[nH]2)c1,13 +1852,COCc1cn(C2CC3CCC(C2)N3c2ncccc2C#N)nn1,8 +1853,COCc1nc(OC)cc(N2CCN(c3cccc(Cl)c3)CC2)n1,8 +1854,COCc1nc2nccc(-c3ccc(Br)s3)n2n1,10 +1855,COCc1nn(C)cc1C(=O)O,8 +1856,CO[C@@H]1CCN(C(=O)c2cccc(-n3ccnn3)c2)C1,5 +1857,CO[C@@H]1C[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@]45O[C@@]46CC[C@H](C4=CC(=O)OC4)[C@@]6(C)CC[C@H]35)C2)O[C@H](C)[C@@H]1O,4 +1858,CO[C@@]1(NC(=O)CSCC#N)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21,5 +1859,CO[C@@]1(NC(=O)CSC[C@@H](N)C(=O)O)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21,26 +1860,CO[C@H](C)C(=O)Nc1nc2cc3c(cc2s1)OCCO3,8 +1861,CO[C@H]1/C=C/CC/C=C/C(=O)O[C@H]([C@H](C)C(=O)CCCC2CC(=O)NC(=O)C2)C(C)=C[C@@H](C)[C@@H]1O,21 +1862,CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,23 +1863,CO[C@H]1C[C@@H](CNC(=O)c2cn(CC3CC3)nn2)N(c2ccncn2)C1,13 +1864,COc1c(-c2ccccc2)oc2c(ccc3occc32)c1=O,10 +1865,COc1c(-c2nn3c(C4CCN(C)CC4)nnc3s2)cc2ccccc2c1Br,5 +1866,COc1c(Br)cc(C(=O)O)cc1Br,5 +1867,COc1c(C(=O)NCCN2CCCCC2C)sc2cc(Cl)ccc12,8 +1868,COc1c(C(=O)O)c(C)nn1C,8 +1869,COc1c(C(C)C)cc(O)c2c1CC[C@H]1C3=C(CC[C@]21C)C(=O)OC3,21 +1870,COc1c(C)c(OCC(O)C(C)(C)O)cc2c1CNC2=O,10 +1871,COc1c(C)cc(Br)cc1C(=O)NCc1cccnc1,8 +1872,COc1c(C)cc(NC(=O)CCc2ccccc2F)cc1C,8 +1873,COc1c(C)cccc1C(=O)NC(=S)Nc1cccc(C)n1,8 +1874,COc1c(C)cnc(CN2CCC(C(F)(F)F)CC2)c1C,8 +1875,COc1c(C)cnc(Cn2c(=O)n(Cc3ccc(F)cc3)c(=O)c3sccc32)c1C,8 +1876,COc1c(C)ncnc1N1CCC(CN(C)C(C)C)CC1,8 +1877,COc1c(CC(=O)c2cc3c(cc2O)OC(C)(C)C(O)C3)ccc2c1C=CC(C)(C)O2,13 +1878,COc1c(CC=C(C)C)c(O)c2c(=O)c3cccc(O)c3n(C)c2c1CC=C(C)C,16 +1879,COc1c(CCC(=O)O)cccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,16 +1880,COc1c(CO)c(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc2c1C(=O)c1ccccc1C2=O,15 +1881,COc1c(O)cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c1CCC(C)(C)O,21 +1882,COc1c(O)cc2oc3cc(O)c(CCC(C)(C)O)c(O)c3c(=O)c2c1CC=C(C)C,21 +1883,COc1c(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccc(O)cc3)cc(=O)c2c1O,10 +1884,COc1c(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccccc3O)cc(=O)c2c1O,16 +1885,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c2c(=O)c(O)c(-c3ccc(O)c(O)c3)oc12,10 +1886,COc1c(S(=O)(=O)N2CCN=C2C)ccc(Cl)c1Cl,5 +1887,COc1c(S(=O)(=O)NCc2cccnc2)ccc(Cl)c1Cl,12 +1888,COc1c/c(=C2\C=c3ccccc3=N2)[nH]/c1=C\c1[nH]c(C)cc1C,13 +1889,COc1c2c(cc3oc4cccc(O)c4c(=O)c13)O[C@H]1OC=C[C@@]21O,15 +1890,COc1c2cc(c(O)c1OC)-c1cc(ccc1O)CCC(O)CCCC2,5 +1891,COc1c2cc(c(O)c1OC)CCCCC(O)CCc1ccc(O)c-2c1,5 +1892,COc1c2ccoc2c(OC)c2oc(=O)ccc12,13 +1893,COc1cc(-c2cc(OP(=O)(O)O)cc(-c3cc(OC)c(OC)c(OC)c3)c2)cc(OC)c1OC,7 +1894,COc1cc(-c2cn(C3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)c1,5 +1895,COc1cc(-c2cn(CC(=O)NC3CCCCC3)nn2)ccc1Cl,16 +1896,COc1cc(-c2nc3ccccc3s2)ccc1O,8 +1897,COc1cc(-c2noc(C3NCCOc4ccccc43)n2)ccc1C,5 +1898,COc1cc(/C=C/C(=O)N2CCC=CC2=O)cc(OC)c1OC,3 +1899,COc1cc(/C=C/C(=O)N2CCN(CC(=O)N3CCCC3)CC2)cc(OC)c1OC,16 +1900,COc1cc(/C=C/C(=O)NCCCCN)ccc1O,21 +1901,COc1cc(/C=C/C(=O)OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O,5 +1902,COc1cc(/C=C/C(=O)OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3OC(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O,18 +1903,COc1cc(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)ccc1O,24 +1904,COc1cc(/C=C/C(=O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@]2(CO)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,27 +1905,COc1cc(/C=C/C=C/C=C/C(C)=C/[C@@]2(C)O[C@@H](C)[C@@](C)(O)[C@@H]2O)oc(=O)c1C,5 +1906,COc1cc(/C=C/c2cc(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,13 +1907,COc1cc(/C=N/NC(=O)c2sc(N)nc2C)ccc1OCc1ccc(Cl)cc1Cl,10 +1908,COc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)N1CCN(c2cccc(Cl)c2)CC1,13 +1909,COc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)N1CCOCC1,5 +1910,COc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)NCCC(c1ccccc1)c1ccccc1,26 +1911,COc1cc(=O)n(-c2ccccc2)cc1C(=O)NCCn1cccc1,8 +1912,COc1cc(=O)oc(C(C)C(C)O)c1CO,18 +1913,COc1cc(Br)c(C[N+]2(CCOCCC3CCC4CC3C4(C)C)CCOCC2)cc1OC,16 +1914,COc1cc(C(=O)N/N=C/c2ccc(C)o2)ccc1OC(C)C,13 +1915,COc1cc(C(=O)N2CCC3(CC2)CC(=O)c2cc(-c4cncc(C(=O)O)c4)ccc2O3)cc2c1c(C)cn2C1CC1,13 +1916,COc1cc(C(=O)NC2CCCC2)cc(OC)c1Br,10 +1917,COc1cc(C(=O)NC2CCN(C)CC2)c(F)cc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2C,13 +1918,COc1cc(C(=O)NC2CCN(c3cc(=O)[nH]cn3)C2)ccc1Cl,13 +1919,COc1cc(C(=O)NCc2ccccn2)cc(OC)c1OC,8 +1920,COc1cc(C(=O)NCc2nc(=O)c(C)c(C)[nH]2)cc(OC)c1OC,16 +1921,COc1cc(C(=O)NCc2nnnn2C2CCCCC2)cc(OC)c1OC,32 +1922,COc1cc(C(=O)Nc2cc(C)c(O)cc2C(C)C)cc(OC)c1OC,16 +1923,COc1cc(C(=O)Nc2onc3c2CCC3)cc(OC)c1OC,18 +1924,COc1cc(C(=O)O)ccc1CCNC(=O)C1CCN(C(=O)N(C)C)CC1,24 +1925,COc1cc(C(=O)OCC2=CCC3C(C(=O)O)=COC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C23)ccc1O,13 +1926,COc1cc(C(=O)OCCCCCCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)ccc1O,4 +1927,COc1cc(C(=O)OC[C@H]2O[C@H](O[C@@]3(CO)O[C@@H](CO)[C@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O,10 +1928,COc1cc(C(=O)OCc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c2)cc(OC)c1O,12 +1929,COc1cc(C(C)=O)ccc1O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,10 +1930,COc1cc(C(CO)C(OC2OC(CO)C(O)C(O)C2O)c2ccc(O)c(OC)c2)ccc1O,5 +1931,COc1cc(C(NC(C)=O)C(C)C)oc(=O)c1,21 +1932,COc1cc(C(O)C(CO)Oc2ccc(CCCOC3OC(CO)C(O)C(O)C3O)cc2OC)ccc1O,10 +1933,COc1cc(C(O)C2COC(c3ccc(OC4OC(CO)C(O)C(O)C4O)c(OC)c3)C2CO)ccc1O,18 +1934,COc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)Oc3cc(C)c(C(=O)NC(C)C(=O)O)c(O)c3)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(C)=O)c2)c(O)c1,16 +1935,COc1cc(C)c(C)cc1S(=O)(=O)NCC(C)(O)c1ccco1,5 +1936,COc1cc(C)c(C)cc1S(=O)(=O)NCCC(O)c1ccco1,5 +1937,COc1cc(C)cc(CNC(=O)N2CCOCC2)c1,16 +1938,COc1cc(C)nc(N2CC(OC)(c3ccnn3C)C2)n1,8 +1939,COc1cc(C2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CCC3)cc(Cl)c1O,15 +1940,COc1cc(C2NN=C3SC=C(c4ccccc4)N3N2)ccc1O,5 +1941,COc1cc(C2OC(c3ccc(OC)c(OC)c3)C(C)C2C)ccc1O,5 +1942,COc1cc(CC(=O)N2CCC(c3ccccc3)C2)ccc1O,8 +1943,COc1cc(CCC(=O)N[C@@H](Cc2ccccc2)C(=O)O)on1,10 +1944,COc1cc(CNC(=O)c2cc(C(F)(F)F)nc(C)n2)ccn1,15 +1945,COc1cc(CNC(=O)c2ncc(F)cc2C)cc(OC)c1OC,5 +1946,COc1cc(CNC2CC2)ccc1OCc1ccc(F)cc1,5 +1947,COc1cc(CNC2CCCCCC2)ccc1OCC(N)=O,5 +1948,COc1cc(CNCC(O)c2ccccc2)ccc1OCc1c(F)cccc1Cl,8 +1949,COc1cc(CNCCN(C)C)ccc1OCCc1ccccc1,8 +1950,COc1cc(CO)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,10 +1951,COc1cc(COC2OC(CO)C(O)C(O)C2O)cc(OC)c1O,5 +1952,COc1cc(CSc2nc(=O)n3ccccc3n2)cc(OC)c1,8 +1953,COc1cc(C[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Cc2ccc(O)c(OC)c2)ccc1O,36 +1954,COc1cc(C[C@@]2(O)CO[C@@H](c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c3)[C@H]2CO)ccc1O,16 +1955,COc1cc(Cl)ccc1C(=O)N1CCc2nc[nH]c2C1,15 +1956,COc1cc(Cl)ccc1C(=O)NC1CCNCC1,5 +1957,COc1cc(Cl)ccc1C(=O)NCCn1cnc2ccsc2c1=O,19 +1958,COc1cc(F)cc(CNC(=O)N2CCN(C3CC3)C(=O)C2)c1,20 +1959,COc1cc(N2CCC(O)CC2)ccc1Nc1cc(Nc2ccccc2S(=O)(=O)C(C)C)c2cc[nH]c2n1,5 +1960,COc1cc(N2CCN(C(=O)c3cc(O)ccc3Cl)CC2)ncn1,16 +1961,COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2CC(F)(F)F,5 +1962,COc1cc(N2CCN(C)CC2)ccc1Nc1nccc(-c2cn(C)c3cnccc23)n1,4 +1963,COc1cc(N2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)nc(OC)n1,5 +1964,COc1cc(N2CCN(c3ccn4nccc4n3)CC2)ncn1,8 +1965,COc1cc(N2CCN(c3ncnc4cc(C)[nH]c34)CC2)ncn1,21 +1966,COc1cc(N2CCOCC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2NS(C)(=O)=O)n1,16 +1967,COc1cc(NC(=O)C2CCN(S(=O)(=O)c3cn(C(C)C)cn3)CC2)cc(OC)c1,24 +1968,COc1cc(NC(=O)c2cc(=O)c(OCc3ccccc3)co2)cc(OC)c1OC,25 +1969,COc1cc(NC(=O)c2ccc3nc(C4CC4)cn3n2)cc(OC)c1,8 +1970,COc1cc(NC(=O)c2cccc(Br)c2)ccc1N1CCCC1=O,18 +1971,COc1cc(NC(=O)c2nnn(Cc3ccncc3)c2C)cc(OC)c1,5 +1972,COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1,54 +1973,COc1cc(NS(=O)(=O)c2ccc3ccccc3c2)ccc1N1CCCC1=O,15 +1974,COc1cc(Nc2ccnc3ccc(Br)cc23)cc(OC)c1OC,13 +1975,COc1cc(Nc2nc3c(s2)CCCC3c2ccccc2)ccc1-n1cnc(C)c1,9 +1976,COc1cc(O)c2c(=O)c(OC)c(-c3ccccc3)oc2c1,8 +1977,COc1cc(O)c2c(=O)c(O[C@@H]3O[C@@H](CO)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(-c3ccc(O)cc3)oc2c1,16 +1978,COc1cc(O)c2c(=O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)c(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)oc2c1,20 +1979,COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1OC,5 +1980,COc1cc(O)c2c(=O)cc(C)oc2c1,6 +1981,COc1cc(O)c2c(c1)C1=CC(O)C(O)CC1(C)OC2=O,10 +1982,COc1cc(O)c2c(c1)C1=C[C@H](O)[C@@H](O)C[C@]1(C)OC2=O,10 +1983,COc1cc(O)cc(OC2OC(CO)C(O)C(O)C2O)c1,5 +1984,COc1cc(OC)c(C(=O)NCc2cccnc2)cc1OC,8 +1985,COc1cc(OC)c(C2N=C(N)Nc3nc4ccccc4n32)cc1OC,13 +1986,COc1cc(OC)c(OC)cc1CNC(C)c1ccccc1,5 +1987,COc1cc(OC)c2c(=O)c(C(=O)c3ccccc3)c[nH]c2c1,19 +1988,COc1cc(OC)c2c(=O)c(OC)c(-c3ccccc3)oc2c1,8 +1989,COc1cc(OC)c2c(=O)c(OCCCCN3CCN(C(=O)c4ccncc4)CC3)c(-c3cc(OC)c(OC)c(OC)c3)oc2c1,8 +1990,COc1cc(OC)c2c(=O)cc(-c3ccccc3)oc2c1OC,8 +1991,COc1cc(OC)c2c(C)c(CC(=O)NCC3(N4CCN(C)CC4)CCCCC3)c(=O)oc2c1,8 +1992,COc1cc(OC)c2ccc(=O)oc2c1,8 +1993,COc1cc(OC)cc(-c2nc3c4ccccc4[nH]c(=O)n3n2)c1,5 +1994,COc1cc(OC)cc(C(=O)OCCSc2nc(C)c3cc(C)c(C)cc3n2)c1,5 +1995,COc1cc(OC)cc(C(C(=O)O)N2CCOCC2)c1,8 +1996,COc1cc(OC)cc(N2CCC(N(C)c3nc(C)cc(C)n3)C2=O)c1,8 +1997,COc1cc(OC)cc(N2CCN(C(=O)Nc3nc4cc(F)ccc4nc3OC)CC2)c1,13 +1998,COc1cc(OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)ccc1O,10 +1999,COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1OC,5 +2000,COc1cc(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1,16 +2001,COc1cc(S(=O)(=O)N(C)C2CCCCC2)c(OC)cc1Cl,5 +2002,COc1cc(S(=O)(=O)N2CCN(c3cc(-n4ccnc4C)ncn3)CC2)c(C)cc1C,9 +2003,COc1cc(S(=O)(=O)NC2CCCNC2)c(OC)cc1Br,5 +2004,COc1cc([C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2CO[C@H](c3ccc(O)c(OC)c3)[C@H]2CO)ccc1O,5 +2005,COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O,20 +2006,COc1cc([C@H]2OC[C@](O)(Cc3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c3)[C@@H]2CO)ccc1O,21 +2007,COc1cc2[nH]c(C)c(-c3ccc(Oc4ccc(OC(F)(F)F)cc4)cc3)c(=O)c2cc1Cl,9 +2008,COc1cc2[nH]cc(C(=O)c3ccccc3)c(=O)c2cc1OC,13 +2009,COc1cc2c(=O)c(-c3ccc(O)cc3)coc2cc1O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,15 +2010,COc1cc2c(NC3CCN(C)CC3)nc(N3CCCN(C)CC3)nc2cc1OCCOCCN(C)C,8 +2011,COc1cc2c(NCC3CCN(C)CC3)cc(-c3ccc(C)o3)nc2cc1OCCCN1CCCC1,5 +2012,COc1cc2c(c(O)c1OC)-c1c(cc(OC)c(OC)c1OC)C[C@@H](C)[C@@H](C)C2,13 +2013,COc1cc2c(c(O)c1OC/C=C(\C)CC/C=C(/C)CCC=C(C)C)CN(C(CCC(=O)O)C(=O)O)C2=O,16 +2014,COc1cc2c(c(OC)c1OC)-c1c(cc3c(c1OC)OCO3)C[C@H](C)[C@](C)(O)[C@H]2OC(=O)c1ccccc1,5 +2015,COc1cc2c(c(OC)c1OC)-c1c(cc3c(c1OC)OCO3)[C@H](OC(=O)c1ccccc1)[C@@](C)(O)[C@@H](C)C2,5 +2016,COc1cc2c(cc1C(=O)NCCc1c[nH]c3ccccc13)OCCCO2,18 +2017,COc1cc2c(cc1O)-c1cc3ccc(OC)c(OC)c3c[n+]1CC2,13 +2018,COc1cc2c(cc1O)C1(Cc3ccc4c(c3C1=O)OCO4)N(C)CC2,8 +2019,COc1cc2c(cc1O)CC(O)(CO)C(CO)C2c1ccc(OC2OC(CO)C(O)C(O)C2O)c(OC)c1,21 +2020,COc1cc2c(cc1O)CC[n+]1cc3c(OC)c(OC)ccc3cc1-2,23 +2021,COc1cc2c(cc1O)CC[n+]1cc3c4c(ccc3cc1-2)OCO4,11 +2022,COc1cc2c(cc1O)[C@@H](Cc1ccc(O)c(Oc3ccc(C[C@@H]4c5cc(OC)c(OC)cc5CCN4C)cc3)c1)N(C)CC2,5 +2023,COc1cc2c(cc1O)[C@H](c1ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c1)[C@@H](CO)[C@](O)(CO)C2,17 +2024,COc1cc2c(cc1OC)-c1cc3nc4ccccc4nc3n1C(C)(C)C2,6 +2025,COc1cc2c(cc1OC)C(C)N(CCc1ccc(Cl)cc1)CC2,8 +2026,COc1cc2c(cc1OC)C(c1ccc(Br)cc1)=NNC(C)C2,8 +2027,COc1cc2c(cc1OC)C1(O)C(=O)c3c(O)cc(O)c(CC=C(C)C)c3OC1CO2,5 +2028,COc1cc2c(cc1OC)C1=CC(=O)C(CC(C)C)CN1CC2,11 +2029,COc1cc2c(cc1OC)C1CC(c3ccccc3)CCN1CC2,8 +2030,COc1cc2c(cc1OC)CN(C(=O)/C=C/c1c(-c3ccccc3)n(C)c3ncccc13)CC2,8 +2031,COc1cc2c(cc1OC)CN(c1ncc(Cl)cc1F)CC2,8 +2032,COc1cc2c(cc1OC)[C@@H](Cc1ccc(O)c(Oc3cc4c(cc3OC)CCN(C)[C@@H]4Cc3ccc(O)cc3)c1)N(C)CC2,40 +2033,COc1cc2c(cc1OC)[C@@H](Cc1ccc(O)cc1)N(C)CC2,8 +2034,COc1cc2c(cc1OC)[C@]1(O)C(=O)c3ccc4c(c3O[C@@H]1CO2)C[C@H](C(C)(C)O)O4,5 +2035,COc1cc2c(oc(=O)c3cc(C)cc(OC)c32)c2c(C3OC(C)C(O)C(C)(O)C3O)ccc(O)c12,5 +2036,COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(C)=O)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2,41 +2037,COc1cc2ccc(=O)oc2c(OC)c1OC,8 +2038,COc1cc2ccc(=O)oc2cc1OC,5 +2039,COc1cc2nc(C3CC3)nc(N3CCN(c4ccccc4OC)CC3)c2cc1OC,6 +2040,COc1cc2nccc(Oc3ccc(NC(=O)Nc4ccc(F)cc4F)c(F)c3)c2cc1OC,21 +2041,COc1cc2ncnc(Nc3ccc(Cl)cc3F)c2cc1OC,23 +2042,COc1cc2ncnc(Nc3cccc(Cl)c3)c2cc1OC,18 +2043,COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C(F)(F)F)on4)c3)c2cc1OC,26 +2044,COc1cc2oc(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)cc(=O)c2c(O)c1OC,13 +2045,COc1cc2oc(-c3ccccc3)cc(=O)c2c(O)c1OC,13 +2046,COc1cc2oc(-c3ccccc3)cc(=O)c2c(OC)c1OC,11 +2047,COc1cc2oc(=O)ccc2c(OC)c1C[C@@H](O)C(C)(C)OC,8 +2048,COc1cc2oc3c(c(=O)c2c(C(=O)O)c1O)COC(C)=C3,15 +2049,COc1cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c(CC=C(C)C)c1OC,13 +2050,COc1cc2oc3cc(O)c(OC)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C,5 +2051,COc1cc2sc(NC(=S)NC(=O)c3cc4ccccc4o3)nc2cc1Cl,13 +2052,COc1ccc(-c2[nH]ncc2CN2C[C@@H](CN)[C@H](c3ccccc3)C2)cc1,8 +2053,COc1ccc(-c2cc(=O)c3c(O)c(OC)c(OC)c(OC)c3o2)cc1OC,4 +2054,COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1,21 +2055,COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](OC(C)=O)[C@H]5OC(C)=O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1,13 +2056,COc1ccc(-c2cc(=O)c3c(O)cc(OC4OC(C(=O)O)C(O)C(O)C4O)cc3o2)cc1O,5 +2057,COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2)cc1O,16 +2058,COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2)cc1OC,5 +2059,COc1ccc(-c2cc(=O)c3c(OC)cc(OC)cc3o2)cc1,5 +2060,COc1ccc(-c2cc(C(=O)N3CCOCC3)c3c(C)nn(C4CCS(=O)(=O)C4)c3n2)cc1,5 +2061,COc1ccc(-c2cc(Nc3ccnc(N4CCOCC4)n3)on2)cc1,16 +2062,COc1ccc(-c2ccc(/C=N/NC(=O)CNc3ccccc3)o2)cc1Cl,22 +2063,COc1ccc(-c2ccc(=O)n(CCCC(=O)Nc3ccc(F)c(C(F)(F)F)c3)n2)cc1,29 +2064,COc1ccc(-c2ccc(N3CCN(C(=O)Nc4cc(OC)cc(OC)c4)CC3)nn2)cc1,24 +2065,COc1ccc(-c2ccnc(-c3ccc(C(N)=O)cc3)n2)cc1,8 +2066,COc1ccc(-c2coc3cc(OC)c(OC)cc3c2=O)cc1,6 +2067,COc1ccc(-c2coc3cc(OC)cc(O)c3c2=O)cc1,6 +2068,COc1ccc(-c2n[nH]c3c2cnc2ccc(OC)cc23)cc1,5 +2069,COc1ccc(-c2nc(=S)c3c(n2CCO)CCCC3)cc1,28 +2070,COc1ccc(-c2nc(C)c3c(N)c(C(=O)NC4CCCCC4)sc3n2)cc1,5 +2071,COc1ccc(-c2nc(CCNC(=O)c3sc(C)nc3C)co2)cc1,8 +2072,COc1ccc(-c2nnc(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3Cl)o2)cc1,8 +2073,COc1ccc(-c2nnc(-c3cc(S(=O)(=O)NCc4cccnc4)ccc3Cl)o2)cc1,10 +2074,COc1ccc(-c2nnc(N3CCCCC3)c3ccccc23)cc1,11 +2075,COc1ccc(-c2nnc3sc(-c4cnoc4C)nn23)cc1,16 +2076,COc1ccc(-c2noc(C3CCc4[nH]ncc4C3)n2)cn1,8 +2077,COc1ccc(-c2oc3c(CCC(C)(C)O)c(O)cc(O)c3c(=O)c2O)cc1,2 +2078,COc1ccc(-c2oc3cc(OC)c(OC)c(O)c3c(=O)c2OC)cc1OC,8 +2079,COc1ccc(-n2c(C)nnc2SCC(=O)N2C(C)CCCC2C)cc1,5 +2080,COc1ccc(-n2c(N(C)C)nc3cc(C(=O)N4CCC5(CC4)OCCO5)sc32)cc1,11 +2081,COc1ccc(-n2cnc3cc(NCc4ccc(C(C)C)cc4)ccc32)cc1,12 +2082,COc1ccc(-n2nc(-c3ccc4c(c3)CCC(C)(C)O4)cc2CC#N)cc1,8 +2083,COc1ccc(-n2nnc(C(=O)Nc3ccccc3F)c2C)cc1,5 +2084,COc1ccc(-n2nnc(C(=O)O)c2-c2ccccc2)cc1OC,8 +2085,COc1ccc(-n2nnnc2-c2c[nH]c3c(C)c(C)ccc23)cc1,23 +2086,COc1ccc(/C=C/C(=O)C(C)(C)C(=O)/C=C/c2ccc(OC)c(OC)c2)cc1OC,5 +2087,COc1ccc(/C=C/C(=O)O[C@@H]2[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](O[C@H]3[C@@H]4C=CO[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4[C@@]4(CO)O[C@@H]34)O[C@H]2C)cc1,13 +2088,COc1ccc(/C=C/C(=O)O[C@@H]2[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](O[C@H]3[C@@H]4C=CO[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4[C@@]4(CO)O[C@@H]34)O[C@H]2C)cc1O,16 +2089,COc1ccc(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O)(C(=O)O)C[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)cc1O,16 +2090,COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1NC(=O)[C@@H](N)CO,24 +2091,COc1ccc(/C=N/NC(=O)COc2ccc(C(C)(C)C)cc2)cc1Cn1nc(C)cc1C,8 +2092,COc1ccc(/C=N/NC(=O)c2cc(C(C)(C)C)[nH]n2)cc1,23 +2093,COc1ccc(/C=N/NC(=O)c2cccnc2)cc1COc1ccccc1,16 +2094,COc1ccc(Br)c(C(=O)NCC(O)(c2ccsc2)c2cccs2)c1,15 +2095,COc1ccc(Br)c(C(=O)NCC2(O)CCCC2)c1,10 +2096,COc1ccc(Br)c(C(=O)NCc2ccsc2)c1,5 +2097,COc1ccc(Br)cc1C(=O)NCc1cccs1,5 +2098,COc1ccc(C(=O)CC(c2ccccc2)N2CCN(c3ccccc3)CC2)cc1,8 +2099,COc1ccc(C(=O)CC2OC(=O)c3ccccc32)cc1OC,9 +2100,COc1ccc(C(=O)CSc2ncnc3nc[nH]c23)cc1,32 +2101,COc1ccc(C(=O)N(C)C)cc1NC(=O)N1CCCC1C1CCC1,8 +2102,COc1ccc(C(=O)N2CCC(N(C)C(C)=O)CC2)cc1-c1ccccn1,8 +2103,COc1ccc(C(=O)N2CCC(Nc3ccnc(C)n3)CC2)cc1OC,13 +2104,COc1ccc(C(=O)N2CCCCc3ccccc32)cc1OC,8 +2105,COc1ccc(C(=O)N2CCc3nc4cc[nH]n4c(=O)c3C2)c(OC)n1,13 +2106,COc1ccc(C(=O)NC2CCN(C(=O)c3cn(-c4ccccc4C)nn3)CC2)cc1OC,6 +2107,COc1ccc(C(=O)NC2CCN(Cc3ccsc3)C2)cc1,8 +2108,COc1ccc(C(=O)NCC(c2cccs2)n2cccn2)cc1F,10 +2109,COc1ccc(C(=O)NCC2(C)CC(NC(=O)c3ccc(OC)cc3)CC(C)(C)C2)cc1,21 +2110,COc1ccc(C(=O)Nc2c(C)ccc3nsnc23)c(OC)c1,11 +2111,COc1ccc(C(=O)Nc2cc(-c3cccnc3)no2)c(OC)c1,5 +2112,COc1ccc(C(=O)Nc2cc(C3CC3)nn2-c2nc(=O)c(C)c(C)[nH]2)c(OC)c1,5 +2113,COc1ccc(C(=O)Nc2cccc3c2CCCC3)c(OC)c1,8 +2114,COc1ccc(C(=O)Nc2nnc(Cc3ccc(C)cc3C)o2)cc1,13 +2115,COc1ccc(C(=O)O)c(S(=O)(=O)NCC2CC(N(C)C)C2)c1,16 +2116,COc1ccc(C(=O)Oc2cc(=O)n(C)c3ccccc23)cc1,8 +2117,COc1ccc(C(C)(C)C)cc1NC(=O)c1cc(C(F)(F)F)nn1C,5 +2118,COc1ccc(C(C)=O)c(OC2OC(COC3OCC(O)(CO)C3O)C(O)C(O)C2O)c1,18 +2119,COc1ccc(C(C)=O)c(O[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c1,5 +2120,COc1ccc(C(C)NC(=O)CN2CCCCCCC2=O)cc1OC,5 +2121,COc1ccc(C(C)NC(=O)c2c[nH]c(=O)cc2OC)cc1F,13 +2122,COc1ccc(C(CNC(=O)C2CCCCN2C)c2c[nH]c3ccccc23)cc1,8 +2123,COc1ccc(C(O)(c2ccc(OC)cc2)[C@@H]2CCCN2)cc1,13 +2124,COc1ccc(C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(CO)Oc2ccc(/C=C/CO)cc2OC)cc1O,10 +2125,COc1ccc(C)cc1NC(=O)C1CCCN(c2ccc(=O)n(C)n2)C1,8 +2126,COc1ccc(C)cc1S(=O)(=O)N1CCN(CCC(=O)O)CC1,21 +2127,COc1ccc(C)nc1NC(=O)N1CC[C@@H](OC(F)F)C1,8 +2128,COc1ccc(C2(CNC(=O)NC3CCOCC3)CCOCC2)cc1,10 +2129,COc1ccc(C2(CNC(=O)c3ccc(C)cc3)CCCC2)cc1,8 +2130,COc1ccc(C2=CC(=O)OC2Cc2ccc(O)cc2)c(O)c1,10 +2131,COc1ccc(C2=NN(S(C)(=O)=O)C(c3cccs3)C2)c(OC)c1,8 +2132,COc1ccc(C2C(C(=O)NCCc3c[nH]c4ccccc34)c3ccccc3C(=O)N2C)cc1OC,18 +2133,COc1ccc(C2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1O,22 +2134,COc1ccc(C2C(C(N)=O)=C(C)Nc3nc(CCCO)nn32)cc1,13 +2135,COc1ccc(C2C(CNC(C)=O)CCCN2C)cc1,13 +2136,COc1ccc(C2CCN(C(=O)CCc3nc(-c4ncccn4)no3)C2)cc1,8 +2137,COc1ccc(C2CCN(C(=O)c3ccccc3OC)C2)cc1,8 +2138,COc1ccc(C2CCN(C(=O)c3cn[nH]n3)C2)cc1,10 +2139,COc1ccc(C2Nc3ccccc3C(=O)N2Cc2ccco2)cc1COc1c(C)cc(NC(C)=O)cc1C,24 +2140,COc1ccc(C2Oc3cc(O)cc(O)c3C(=O)C2C2C(=O)c3c(O)cc(O)cc3OC2c2ccc(OC)cc2)cc1,15 +2141,COc1ccc(C2c3cccn3CCN2S(=O)(=O)c2ccc(OC)c(C)c2)cc1,5 +2142,COc1ccc(CC(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1OC,8 +2143,COc1ccc(CC(=O)NC(C)c2ccc3ccccc3c2)cc1,8 +2144,COc1ccc(CC(=O)NC(c2ccccc2)C2CCCC2)cc1,9 +2145,COc1ccc(CC(=O)NCC2Cc3ccccc3CO2)cc1,8 +2146,COc1ccc(CC(=O)NCc2ccnc(N(C)C)n2)cc1,13 +2147,COc1ccc(CC(=O)NNC(=S)Nc2ccccc2)cc1Br,13 +2148,COc1ccc(CC(=O)Nc2ccc3c(c2)CCC3)cc1OC,5 +2149,COc1ccc(CC(=O)Nc2nnc(-c3cccnc3)s2)cc1,13 +2150,COc1ccc(CCC(=O)N(C)C2CCNCC2)cc1,13 +2151,COc1ccc(CCC(=O)N2CCCC(C)(C(=O)NCc3ccccc3C)C2)cc1,13 +2152,COc1ccc(CCC(=O)N2CCNc3ncc(C)cc32)cc1,5 +2153,COc1ccc(CCC(=O)NCC(C)(O)c2ccccc2)cc1,15 +2154,COc1ccc(CCC(=O)NCCn2ncc3c(=O)n(Cc4ccccc4F)cnc32)cc1,11 +2155,COc1ccc(CCC(=O)Nc2ccc(OC)c(N3CCCCC3=O)c2)cc1,13 +2156,COc1ccc(CCC(=O)Nc2cnn(-c3ncncc3N3CCC(C)CC3)c2)cc1,16 +2157,COc1ccc(CCC(=O)O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1,10 +2158,COc1ccc(CCC(=O)c2c(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc2O)cc1O,5 +2159,COc1ccc(CCCC(=O)Nc2ccc3ccccc3c2)cc1,8 +2160,COc1ccc(CCN(C)CCCC(C#N)(c2cc(OC)c(OC)c(OC)c2)C(C)C)cc1OC,8 +2161,COc1ccc(CCN(C)CCCN2CCc3cc(OC)c(OC)cc3CC2=O)cc1OC,16 +2162,COc1ccc(CCN(C)CCCOc2ccc(S(=O)(=O)c3c(C(C)C)cn4ccccc34)cc2)cc1OC,8 +2163,COc1ccc(CCN2C(=O)CC(N3CCN(c4ccc(F)cc4)CC3)C2=O)cc1OC,8 +2164,COc1ccc(CCN2CCN(CCCc3ccccc3)CC2)cc1OC,8 +2165,COc1ccc(CCNC(=O)N2CCC3CN(c4ccc(C(F)(F)F)cn4)CC32)cc1,11 +2166,COc1ccc(CCNC(=O)[C@H](NC(=O)c2cc3ccccc3[nH]2)C(C)C)cc1,11 +2167,COc1ccc(CCNC(=O)c2cc(-c3ccccc3)n(C3CCS(=O)(=O)C3)n2)cc1,10 +2168,COc1ccc(CCNCc2cnc(SC)nc2)cc1OC,5 +2169,COc1ccc(CCNc2ncnc3sccc23)cc1OC,23 +2170,COc1ccc(CCO[C@@H]2CCCC[C@H]2N2CC[C@@H](O)C2)cc1OC,16 +2171,COc1ccc(CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)[C@@H](OC(=O)/C=C/c3ccc(O)c(OC)c3)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2O)cc1O,18 +2172,COc1ccc(CCO[C@@H]2O[C@H](CO[C@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](OC(=O)/C=C/c3ccc(O)c(O)c3)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2O)cc1OC,13 +2173,COc1ccc(CC[C@@H](O)c2cccc(OCC(=O)OC(C)(C)C)c2)cc1OC,10 +2174,COc1ccc(CCc2nc3cc(-c4c(C)noc4C)ccc3n2C[C@H](C)N2CCOCC2)cc1Cl,8 +2175,COc1ccc(CN2CCNCC2)c(OC)c1OC,24 +2176,COc1ccc(CNC(=O)N2CCCC(c3nc(C4CC4)no3)C2)cc1,5 +2177,COc1ccc(CNC(=O)N2CCN(C(=O)c3cc4n(n3)CCCC4)CC2)cc1,13 +2178,COc1ccc(CNC(=O)N2CCN(Cc3nc(-c4ccco4)cs3)CC2)cc1OC,8 +2179,COc1ccc(CNC(=O)Nc2ncc([N+](=O)[O-])s2)cc1,13 +2180,COc1ccc(CNC(=O)c2cc(=O)c(OC)c[nH]2)cc1OC,13 +2181,COc1ccc(CNC(=O)c2ccc3c(c2)OCO3)c(OC)c1,5 +2182,COc1ccc(CNC2CC(C(C)C)OC(C(C)C)C2)cc1,10 +2183,COc1ccc(CNCCCN2CCOCC2)c(OC)c1OC,8 +2184,COc1ccc(CNCCCSc2ncccn2)c(OC)c1,13 +2185,COc1ccc(CNC[C@H]2C[C@@H](O)CN2c2cc(N(C)C)ncn2)cc1C#N,13 +2186,COc1ccc(CNCc2csc(-c3ccc4c(c3)OCO4)n2)cc1OC,8 +2187,COc1ccc(CNc2cc(-c3ccco3)[nH]n2)cc1Cl,23 +2188,COc1ccc(C[C@@H]2C(=O)OC[C@H]2Cc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc1OC,13 +2189,COc1ccc(C[C@@H]2c3cc(Oc4cc(C[C@@H]5c6cc(O)c(OC)cc6CCN5C)ccc4O)c(OC)cc3CCN2C)cc1,5 +2190,COc1ccc(C[C@H]2COC(=O)[C@@H]2Cc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc1OC,25 +2191,COc1ccc(Cc2nn3c(-c4ccoc4C)nnc3s2)cc1,8 +2192,COc1ccc(Cl)cc1-c1cc(=O)[nH]c(=S)n1CC(N)=O,9 +2193,COc1ccc(Cl)cc1C(=O)Nc1ccc(C)c(N2CCCCC2=O)c1,8 +2194,COc1ccc(Cl)cc1C(=O)Nc1cccc2ccc(C)nc12,5 +2195,COc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12,13 +2196,COc1ccc(Cl)cc1NC(=O)N1CCN(Cc2nc(-c3cccs3)cs2)CC1,5 +2197,COc1ccc(Cl)cc1NC(=O)c1cc(C2CC2)ncn1,5 +2198,COc1ccc(Cl)cc1NC(=O)c1ccc2c(c1)OCCO2,5 +2199,COc1ccc(Cl)cc1S(=O)(=O)NC1(c2nc(-c3ccncc3)no2)CCCCC1,10 +2200,COc1ccc(Cn2cc(C(=O)O)c(=O)c3ccccc32)cc1,5 +2201,COc1ccc(Cn2nnnc2N2CCCOCC2)cc1,13 +2202,COc1ccc(F)c(C(=O)O)c1F,4 +2203,COc1ccc(F)cc1C(=O)Nc1cnn(CCN2CCOCC2)c1,8 +2204,COc1ccc(F)cc1CCNC(=O)C1CC12CCC(N)CC2,8 +2205,COc1ccc(F)cc1S(=O)(=O)N1CCc2cc(-c3ccncc3)ccc21,5 +2206,COc1ccc(F)cc1S(=O)(=O)Nc1ccc(N2CCCCC2=O)cc1,11 +2207,COc1ccc(N(C(=O)C2CCCCC2)S(=O)(=O)c2ccccc2)cc1,8 +2208,COc1ccc(N2C(=O)CC(Sc3nccc(C)n3)C2=O)cc1,5 +2209,COc1ccc(N2C(=O)CSC2c2cccc(Br)c2)c(OC)c1,5 +2210,COc1ccc(N2C(C)=Nc3ccc(C)c4nc(C)cc2c34)cc1,5 +2211,COc1ccc(NC(=O)C2CCCN2C(=O)C(C)NC(=O)c2ccco2)cc1,10 +2212,COc1ccc(NC(=O)C2CCNC(=O)C2)c(N2CCN(C(C)=O)CC2)n1,21 +2213,COc1ccc(NC(=O)CN2CCCC2(C)C(=O)O)cc1Cl,13 +2214,COc1ccc(NC(=O)COc2ccc(Cl)cc2C)cn1,13 +2215,COc1ccc(NC(=O)CSc2nccnc2Sc2ccc(C)cc2)cc1OC,5 +2216,COc1ccc(NC(=O)CSc2nnc(C)o2)cc1Cl,10 +2217,COc1ccc(NC(=O)NCCOc2ccccc2)c(OC)c1,13 +2218,COc1ccc(NC(=O)Nc2ccc(F)cc2F)cc1-c1c(Br)cnn1C,18 +2219,COc1ccc(NC(=O)c2cc(OC)c(OC)c(OC)c2)cn1,16 +2220,COc1ccc(NC(=O)c2ccc(C#N)cc2)c(C(=O)Nc2ccc(Cl)cn2)c1,18 +2221,COc1ccc(NC(=O)c2ccco2)cc1NC(=O)CSc1ccc(Cl)cc1,13 +2222,COc1ccc(NC(=O)c2ccco2)cc1NC(=S)NC(=O)c1cc(Cl)cc(Cl)c1OC,8 +2223,COc1ccc(NC(C)=O)cc1NC(=O)c1cn(Cc2ccccc2)nc1OCc1ccccc1,5 +2224,COc1ccc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1F,15 +2225,COc1ccc(NS(=O)(=O)c2cn(C(C)C)cn2)cc1Cl,13 +2226,COc1ccc(Nc2cc(C(=O)N3CCCC(C)C3)nc3cc(OC)c(OC)cc23)cc1,13 +2227,COc1ccc(Nc2nc(-c3ccoc3)cs2)cc1F,5 +2228,COc1ccc(Nc2nc(N3CCCC3)nc3[nH]ncc23)cc1,8 +2229,COc1ccc(Nc2nc(N3CCN(Cc4ccccc4)CC3)nc3c2cnn3C)cc1,8 +2230,COc1ccc(O)c(C(=O)N2CCn3cnnc3C2)c1,10 +2231,COc1ccc(O)c2c(=O)c3c(O)cc(O)c(OC)c3oc12,5 +2232,COc1ccc(OC)c(-c2cc(C(=O)N3CCC4(CC3)OC(=O)c3ccccc34)n(C)n2)c1,8 +2233,COc1ccc(OC)c(C(=O)Cn2cccc(-c3nc(C)no3)c2=O)c1,8 +2234,COc1ccc(OC)c(CN(CCO)C(=O)CC2CCCCCC2)c1,5 +2235,COc1ccc(OC)c(NC(=O)NCc2cccnc2-n2ccnc2)c1,19 +2236,COc1ccc(OC)c(NC(=O)c2nn(-c3ccc(F)cc3)cc2OCc2ccccc2)c1,5 +2237,COc1ccc(OC)c(S(=O)(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)c1,10 +2238,COc1ccc(OC2CCN(C(=O)c3cnccn3)C2)nn1,16 +2239,COc1ccc(OCC(=O)N/N=C(\C)c2ccc(C)o2)cc1,8 +2240,COc1ccc(OCC(=O)N2CCC(c3ccccc3)C2)cc1,8 +2241,COc1ccc(OCC(=O)Nc2ccc3c(=O)c4cccc(Cl)c4oc3c2)cc1,16 +2242,COc1ccc(OCC(=O)Nc2onc3c2CC(C)CC3)cc1,16 +2243,COc1ccc(OCCNC(=O)N2CCOC(C(=O)O)C2)cc1,10 +2244,COc1ccc(OCCSc2nc(C)nc3c2CCC3)cc1,16 +2245,COc1ccc(Oc2cc(NCCC(F)(F)F)c3ncc(-c4ccc(C(=O)NC5CC5)c(C)c4)n3n2)c(F)c1F,22 +2246,COc1ccc(S(=O)(=O)/N=C2\C=CC=C\C2=C/C=C2C=CN(O)C=C2)cc1,13 +2247,COc1ccc(S(=O)(=O)N2CCCN(CC(=O)O)CC2)cc1C,16 +2248,COc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc(OC)c(OC)c3)CC2)cc1OC,7 +2249,COc1ccc(S(=O)(=O)N2CCN(c3ncc(F)cn3)C(=O)C2)cc1Cl,5 +2250,COc1ccc(S(=O)(=O)NC(=O)C2CCC(F)(F)CC2)cn1,11 +2251,COc1ccc(S(=O)(=O)NC(=O)Cc2ccc(Cl)cc2)cc1,5 +2252,COc1ccc(S(=O)(=O)NC(C)(C)CC(=O)O)cc1C(N)=O,13 +2253,COc1ccc(S(=O)(=O)NCC2CCN(Cc3ccccc3)CC2)c(OC)c1,5 +2254,COc1ccc(S(=O)(=O)NCCC(=O)NC2CCCCCCC2)cc1,26 +2255,COc1ccc(S(=O)(=O)NCCc2nc(-c3ccco3)cn2C)c(C)c1,6 +2256,COc1ccc([C@@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2ccc(OC3OC(CO)C(O)C(O)C3O)c(OC)c2)cc1OC,13 +2257,COc1ccc([C@@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc1OC,22 +2258,COc1ccc([C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2ccc(O[C@@H]3O[C@H](CO)C(O)[C@H](O)[C@H]3O)c(OC)c2)cc1OC,13 +2259,COc1ccc([C@H]2Oc3cc(O)cc(O)c3C(=O)[C@H]2[C@@H]2C(=O)c3c(O)cc(O)cc3O[C@@H]2c2ccc(OC)cc2)cc1,13 +2260,COc1ccc2[nH]c(O)c(-c3[nH]c4ccccc4c3N=O)c2c1,5 +2261,COc1ccc2c(=O)cc(-c3nc(C(C)C)cs3)[nH]c2c1C,24 +2262,COc1ccc2c(=O)n(CC3CCN(CCn4cc(C)cn4)CC3)cnc2c1,5 +2263,COc1ccc2c(C)cc(=O)oc2c1O,8 +2264,COc1ccc2c(Cc3ccccc3F)c3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2,5 +2265,COc1ccc2c(c1)C=C(C(=O)N1CCC(C(=O)O)CC1)CO2,13 +2266,COc1ccc2c(c1)CCN=C2Cc1ccc(OC)c(OC)c1,6 +2267,COc1ccc2c(c1)[C@H](n1cc(CN3CCNC(=O)C3)nn1)CCO2,5 +2268,COc1ccc2cc(C(C)C(=O)NCC3CCCO3)ccc2c1,8 +2269,COc1ccc2cc(C(C)C(=O)Oc3ccc(C(N)=S)cc3)ccc2c1,15 +2270,COc1ccc2cc3[n+](cc2c1O)CCc1cc2c(cc1-3)OCO2,5 +2271,COc1ccc2ccc(=O)oc2c1CC(O)C(C)(C)O,17 +2272,COc1ccc2ccc(=O)oc2c1C[C@H](O)C(C)(C)O,22 +2273,COc1ccc2ccc(=O)oc2c1OC,8 +2274,COc1ccc2ccccc2c1/C=N/NC(=O)Nc1ccccc1,13 +2275,COc1ccc2cnn(CC(=O)Nc3ccc(OCCN(C)C)cc3)c(=O)c2c1OC,8 +2276,COc1ccc2nc(Cl)c(-c3nnc4c(Cl)nc5ccccc5n34)cc2c1,5 +2277,COc1ccc2nc(N3CCN(C)CC3)c(C)nc2c1,8 +2278,COc1ccc2nc(SCc3ncc(C)c(OC)c3C)[nH]c2c1,11 +2279,COc1ccc2ncc(=O)n(C(CO)CO)c2n1,4 +2280,COc1ccc2oc(=O)c(-c3nnc(NC4CCCCC4)s3)cc2c1,8 +2281,COc1ccc2occ(C(=O)c3ccc(N=C(C)N(C)C)cc3)c2c1,8 +2282,COc1cccc(-c2cc(C(=O)N3CCN(c4cc(C(F)(F)F)ncn4)CC3)n(C)n2)c1,20 +2283,COc1cccc(-c2cc(C(=O)Nc3cc(CO)ccc3C)[nH]n2)c1,23 +2284,COc1cccc(-c2nc(C)c(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)s2)c1,13 +2285,COc1cccc(/C=N/NC(=O)c2nc3nc(C)cc(C)n3n2)c1,5 +2286,COc1cccc(C(=O)COc2ccc(Cc3ccccc3)cc2)c1,5 +2287,COc1cccc(C(=O)N2CCn3c(nnc3C(C)C)C2)c1,13 +2288,COc1cccc(C(=O)NC2CCCC(OC(=O)Nc3ccccc3)C2)c1OC,8 +2289,COc1cccc(C(=O)Nc2oc3ccccc3c(=O)c2-c2ccccc2)c1,13 +2290,COc1cccc(C(CNS(=O)(=O)c2cccc3ccccc23)N2CCOCC2)c1,13 +2291,COc1cccc(C2CC3C(=O)C=CC2N3Cc2ccccc2)c1,8 +2292,COc1cccc(C=NNC(=O)COc2ccc(Cl)cc2)c1OCc1ccccc1,15 +2293,COc1cccc(CCC(=O)N2CCNC(=O)CC2c2ccccc2)c1OC,5 +2294,COc1cccc(CCNS(=O)(=O)N2CCC(C(=O)O)CC2)c1,13 +2295,COc1cccc(CN2CCC3CN(c4ccccn4)CC32)c1Cl,8 +2296,COc1cccc(CNC(=O)CSc2nccn(-c3ccc(C)c(F)c3)c2=O)c1,5 +2297,COc1cccc(CNC(=O)N2CCN(C3=CC4=NC(C)CN4C=N3)CC2)c1,8 +2298,COc1cccc(CNC2CC2)c1OCC(=O)NC(C)(C)C,8 +2299,COc1cccc(CNC2CC2)c1OCc1ccccc1F,8 +2300,COc1cccc(CNc2ccc3c4c(cccc24)CC3)c1OC,8 +2301,COc1cccc(CNc2ncn[nH]2)c1OCc1ccc(Cl)cc1,13 +2302,COc1cccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)c1,5 +2303,COc1cccc(Cn2nc3ccc(S(=O)(=O)N4CCC(C)CC4)cn3c2=O)c1,8 +2304,COc1cccc(N2CC(NC(=O)c3cccc(C(N)=O)c3)CC2=O)c1,29 +2305,COc1cccc(N2CCN(C(=O)c3[nH]ncc3C)CC2)c1,18 +2306,COc1cccc(N2CCN(C(=O)c3cn(-c4ccc(C)cc4)nn3)CC2)c1,8 +2307,COc1cccc(N2CCN(C3=Nc4c(F)cccc4[C@H](CC(=O)O)N3c3cc(C(F)(F)F)ccc3OC)CC2)c1,39 +2308,COc1cccc(NC(=O)C2(c3ccccc3)CCOCC2)c1,4 +2309,COc1cccc(NC(=O)N2CCCC(N(C)c3ncnc(C(C)C)c3F)C2)c1,17 +2310,COc1cccc(NC(=O)NC(=S)NC(=O)c2ccccc2)c1,13 +2311,COc1cccc(NC(=O)NC2CCCc3nn(C)cc32)c1,20 +2312,COc1cccc(NC(=O)NCC#CCN(C)Cc2ccccc2)c1OC,18 +2313,COc1cccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2cc3ccccc3o2)c1,18 +2314,COc1cccc(NC(=O)c2cn(CC(C)C)nc2OCC(C)C)c1,8 +2315,COc1cccc(NC(=O)c2nn(C)cc2I)c1,8 +2316,COc1cccc(NCC(O)Cn2c3ccc(Br)cc3c3cc(Br)ccc32)c1,5 +2317,COc1cccc(Nc2nc(Nc3cccc(C(F)(F)F)c3)nc(N3CCOCC3)n2)c1,10 +2318,COc1cccc(Nc2ncc3c(n2)CCN(Cc2cc(Br)cs2)C3)c1,5 +2319,COc1cccc(OC)c1C(=O)NCc1ccc2c(c1)OCO2,8 +2320,COc1cccc(OC)c1C(=O)Nc1cnn(-c2ccccc2)c1C,8 +2321,COc1cccc(OCC(=O)NCC(c2cccs2)N2CCOCC2)c1,8 +2322,COc1cccc(OCC(O)CN2CCc3ccccc3C2)c1,8 +2323,COc1cccc(OCC(O)CNC(C)c2ccccc2)c1,8 +2324,COc1cccc(OCc2nc(CC(=O)NC3CCCCC3)no2)c1,5 +2325,COc1cccc(Oc2c(C)nc(N)nc2-c2ccc(OC)cc2O)c1,8 +2326,COc1cccc2c(=O)cc(-c3ccc4c(c3)OCO4)n(C)c12,6 +2327,COc1cccc2c(C)c(C(=O)O)oc12,5 +2328,COc1cccc2c(SCC(=O)Nc3ccc4c(c3)OCCO4)nccc12,8 +2329,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O[C@@H]2CCCCO2)[C@H](C)O1,10 +2330,COc1cccc2c1CCC(=O)N2CCCN1CCN(c2cccc(Cl)c2)CC1,5 +2331,COc1cccc2c1N(C(=O)COCc1cc(C)on1)CCC2,13 +2332,COc1cccc2c1cc([N+](=O)[O-])c1c(C(=O)O)cc3c(c12)OCO3,6 +2333,COc1cccc2ccn(CCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)c12,10 +2334,COc1cccc2ccn(CCC(=O)N[C@H](CCCNC(N)=O)C(=O)O)c12,13 +2335,COc1cccc2oc3cc4c(c(O)c3c(=O)c12)C1CCCC(C)(O4)O1,8 +2336,COc1cccc2sc(N3CCN(c4nc(C)nc5c4cnn5C)CC3)nc12,5 +2337,COc1ccccc1-c1c(C)nn2c(-n3ccnc3)cc(C)nc12,12 +2338,COc1ccccc1-c1cc(=O)c2c(OC)c(OC)ccc2o1,8 +2339,COc1ccccc1-c1cc(C(=O)N2CC(n3nccn3)C2)[nH]n1,10 +2340,COc1ccccc1-c1cc(C(=O)N2CCOCCC2C)no1,8 +2341,COc1ccccc1-c1cc(NC(=O)C(C(C)C)N2CCCC2=O)n[nH]1,16 +2342,COc1ccccc1-c1ccc(C(=O)O)c(=O)[nH]1,20 +2343,COc1ccccc1-c1ccc(N2CC(N(C)S(=O)(=O)c3c(C)n[nH]c3C)C2)nn1,16 +2344,COc1ccccc1-c1nc(C(=O)NC2CCCCC2)cs1,8 +2345,COc1ccccc1-c1nc(CC(=O)N[C@@H](Cc2ccccc2)C(=O)O)cs1,13 +2346,COc1ccccc1-c1nnc(SCC(=O)C(C)(C)C)n1C,5 +2347,COc1ccccc1-c1nnc2n1N=CC=C(C(C)(C)C)S2,13 +2348,COc1ccccc1-c1noc(-c2cn(-c3cccc(F)c3)c(=O)c3ccccc23)n1,4 +2349,COc1ccccc1-n1cc(C(=O)O)ccc1=O,17 +2350,COc1ccccc1/C=N/NC(=O)c1[nH]ncc1Br,26 +2351,COc1ccccc1C(=O)N1CC2CCCC2(COc2ncc(F)cn2)C1,5 +2352,COc1ccccc1C(=O)Nc1nnc(Cc2cccs2)o1,13 +2353,COc1ccccc1C(CNc1ncnc2ccsc12)OC,8 +2354,COc1ccccc1C1C(C(=O)NC(C)C)SCC(=O)N1C1CCCCC1,5 +2355,COc1ccccc1CC(=O)N1CCc2c(nc3cc(-c4ccccc4Cl)[nH]n3c2=O)C1,14 +2356,COc1ccccc1CC(=O)Nc1nnc(CC(C)(C)C)s1,8 +2357,COc1ccccc1CCC(=O)N1CCCC1c1nc(-c2cccc(Cl)c2)no1,5 +2358,COc1ccccc1CCC(=O)N1CCn2c(C)nnc2C1,8 +2359,COc1ccccc1CNC(=O)Cn1cc(OC)c(=O)cc1C,8 +2360,COc1ccccc1CNC(=O)c1c(O)nc2ccccn2c1=O,5 +2361,COc1ccccc1CNC(=O)c1cc(=O)c(OC)cn1C,12 +2362,COc1ccccc1CNC(=O)c1ccc(Br)o1,5 +2363,COc1ccccc1CNC(c1ccccc1)c1ccccc1,13 +2364,COc1ccccc1Cn1cc(CNC(=O)N(C)C)nn1,16 +2365,COc1ccccc1N1CCC(NC(=O)C(C2CC2)C2CC2)C1,8 +2366,COc1ccccc1N1CCC(N[C@@H]2CC(Cn3cccn3)C[C@H]2O)CC1,8 +2367,COc1ccccc1N1CCN(/N=C\c2cccc(Oc3ccccc3)c2)CC1,8 +2368,COc1ccccc1N1CCN(CCCCN2C(=O)c3ccccc3C2=O)CC1,6 +2369,COc1ccccc1N1CCN(CCNC(=O)c2cc(OC)c(OC)c(OC)c2)CC1,7 +2370,COc1ccccc1N1CCN(c2cc(SCC(=O)NC(C)CCc3ccccc3)ncn2)CC1,16 +2371,COc1ccccc1N1CCN(c2ncc(C#N)c(N)n2)CC1,5 +2372,COc1ccccc1N1CCN(c2nccn(C)c2=O)CC1,8 +2373,COc1ccccc1N1CCN(c2nnc(C3CC3)s2)CC1,8 +2374,COc1ccccc1NC(=O)Cn1nc(C(C)C)c2cnn(C(C)(C)C)c2c1=O,8 +2375,COc1ccccc1NC(=O)N1CCCN(C(=O)c2cccc(F)c2)CC1,8 +2376,COc1ccccc1OCC(=O)N1CCC(Oc2nc3c(C)cccc3s2)CC1,9 +2377,COc1ccccc1OCC(O)COC(N)=O,3 +2378,COc1ccccc1OCCCC(=O)Nc1ccc(C)c(C)c1,14 +2379,COc1ccccc1OCCNS(=O)(=O)c1cc2n(c1)CCCNC2=O,15 +2380,COc1ccccc1OCc1ccc(C(=O)N2CCOCC2)o1,5 +2381,COc1ccccc1Oc1c(NS(=O)(=O)/C=C/c2ccccc2)nc(-c2ncccn2)nc1OC,26 +2382,COc1ccccc1Oc1ccc(CN[C@@H]2CC(Cn3ccnc3)C[C@H]2O)cc1,11 +2383,COc1ccccc1S(=O)(=O)N1CCCN(c2ccc3nnc(C4CCC4)n3n2)CC1,14 +2384,COc1ccccc1S(=O)(=O)N1C[C@H](O)[C@@H](N2CCOCC2)C1,13 +2385,COc1ccccc1[C@@H](NC(=O)OC(C)(C)C)C(=O)O,5 +2386,COc1ccccc1[C@H](CN)NC(=O)OC(C)(C)C,5 +2387,COc1ccccc1[C@H](NC(=O)OC(C)(C)C)C(=O)O,5 +2388,COc1ccn2ncc(C(=O)NC(Cc3ccccc3)C(N)=O)c2c1,28 +2389,COc1ccnc(C(=O)O)c1F,8 +2390,COc1ccnc(N2CC(Oc3ccnc(C(F)(F)F)c3)C2)n1,8 +2391,COc1ccnc(N2CCN(c3nccn4nc(C)cc34)CC2)n1,8 +2392,COc1ccnc(N2CCN(c3ncnc4[nH]ccc34)CC2)n1,8 +2393,COc1ccsc1C(=O)N1CCN(CC2CCCCN2C)CC1,8 +2394,COc1cn(-c2ccc(-n3cccn3)cc2F)nc(-c2ccnn2-c2ccccc2)c1=O,5 +2395,COc1cn(C)c(C(=O)NCc2ccc(Cl)cc2)cc1=O,15 +2396,COc1cn(CC(=O)NCc2ccc(F)cc2)c(CO)cc1=O,23 +2397,COc1cnc(NC(=O)NCC2CC=CCC2)s1,13 +2398,COc1cnc(OC2CCN(C(=O)C3Oc4ccccc4OC3C)CC2)nc1,8 +2399,COc1cnc(OC2CCN(C(=O)c3cccc(-n4cccn4)c3)CC2)nc1,8 +2400,COc1cncc(S(=O)(=O)NCC2(C(=O)O)CCOCC2)c1,16 +2401,COc1nc(-c2ccc3c(c2)OCO3)n(-c2ccc(NC(=O)CSc3ccccc3)cc2)n1,21 +2402,COc1nc(C)ccc1C(=O)N1CCC(n2ccnc2)CC1,8 +2403,COc1nc(OC)nc(N2CC(COc3cccnc3)C2)n1,8 +2404,COc1nccc(N)n1,5 +2405,COc1ncccc1C(=O)N1CCN(C(=O)CC2CCCCC2)CC1,8 +2406,COc1ncccc1CN(C)C(=O)Cc1c(F)cccc1Cl,8 +2407,COc1ncccc1CN(C)C(=O)c1n[nH]c2c1CCCC2,8 +2408,COc1ncccc1NC(=O)C(Cc1ccccc1)n1cnnn1,18 +2409,COc1nccnc1NC1CCN(C(=O)c2cnccn2)CC1,8 +2410,COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC,21 +2411,COc1nn(C)cc1C(=O)N1CCC(Oc2cccnn2)C1,8 +2412,COc1nn(C)cc1C(=O)NCC(=O)NCc1cccnc1,14 +2413,COc1nonc1NC(=O)CSc1nc2ccccc2[nH]1,13 +2414,CS(=O)(=O)C1(CNC(=O)C2CCCC(F)(F)C2)CC1,17 +2415,CS(=O)(=O)C1CCN(C(=O)C2(c3ccccc3)CCOCC2)C1,5 +2416,CS(=O)(=O)C1CCN(C(=O)C2(c3cccs3)CCCCC2)C1,5 +2417,CS(=O)(=O)C1CCN(C(=O)Cc2ccccc2Cl)C1,5 +2418,CS(=O)(=O)C1CCN(C(=O)c2ccnc(C3CC3)c2)C1,8 +2419,CS(=O)(=O)C1CCN(c2nc(-c3cccnc3)nc3c2CCC3)C1,9 +2420,CS(=O)(=O)CC(=O)N1CC2(C1)OCc1cc(C3=NO[C@@](c4cc(Cl)c(F)c(Cl)c4)(C(F)(F)F)C3)ccc12,14 +2421,CS(=O)(=O)CCC(N)c1nc(-c2ccco2)no1,5 +2422,CS(=O)(=O)CCNC(=O)Nc1cc(-c2ccccc2)ns1,23 +2423,CS(=O)(=O)CCc1ccc(NC(=O)C2(C(=O)O)CCCC2)cc1,10 +2424,CS(=O)(=O)Cc1c(C(=O)N2CCC(N3CCCC3)C2)oc2ccccc12,8 +2425,CS(=O)(=O)N(CC(=O)NCCSCc1cccc(Cl)c1)c1ccc(F)cc1,23 +2426,CS(=O)(=O)N(CC(=O)Nc1ccc(Oc2ccccc2)cc1)c1ccccc1F,21 +2427,CS(=O)(=O)N(CCC1CCCC1(F)F)Cc1nnc2n1CCOCC2,8 +2428,CS(=O)(=O)N1CCC(C(=O)O)CC1,8 +2429,CS(=O)(=O)N1CCC(CNC(=O)CCC2CCCC2)CC1,16 +2430,CS(=O)(=O)N1CCCCC1C(=O)O,13 +2431,CS(=O)(=O)N1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)c2cccnc2)CC1,18 +2432,CS(=O)(=O)N1CCN(c2ccc3cc(Cl)ccc3n2)CC1,5 +2433,CS(=O)(=O)Nc1ccc2ncn(Cc3ccccc3)c(=O)c2c1,16 +2434,CS(=O)(=O)Nc1nnc(NC(=O)C2CCCC(F)(F)C2)s1,16 +2435,CS(=O)(=O)Oc1ccc2c(NC(N)=O)c(C(=O)c3ccc(Cl)cc3Cl)oc2c1,15 +2436,CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(Cl)c1,10 +2437,CS(=O)(=O)c1ccc(C=O)c(C(F)(F)F)c1,3 +2438,CS(=O)(=O)c1ccc(CNC(=O)C2(C(=O)O)CC=CCC2)s1,10 +2439,CS(=O)(=O)c1ccc(F)c(C(=O)Nc2ccc(-c3nc(-c4ccccc4)n[nH]3)cc2)c1,14 +2440,CS(=O)(=O)c1ccc(N2CCN(Cc3cccs3)CC2)nc1,8 +2441,CS(=O)(=O)c1ccc(Oc2cc(F)cc(C#N)c2)c2c1C(O)C(F)C2,5 +2442,CS(=O)(=O)c1ccc([C@@H](CC2CCCC2)C(=O)Nc2nccs2)cc1,13 +2443,CS(=O)(=O)c1cccc(CNc2nc(Nc3ccc4c(c3)CCC(=O)N4)ncc2C(F)(F)F)c1,14 +2444,CS(=O)(=O)c1nc(C(=O)O)c2ccccn12,22 +2445,CSC1(C(=O)Nc2ccc3oc(C(F)(F)F)cc(=O)c3c2)CC1,5 +2446,CSC1=NC2(CCCCC2)C2=C(CCCC2)N1,8 +2447,CSC1=NCCN1Cc1ccccc1,16 +2448,CSCC(C)(O)CNc1ccc(S(=O)(=O)NCC2CC2)nn1,31 +2449,CSCCC(NC(=O)NC1CCCCC1)c1nnc2ccccn12,21 +2450,CSCCC(NC(=O)NCCc1ccccc1)c1nc2ccccc2[nH]1,21 +2451,CSCCC(NC(C)=O)C(=O)N1CCCC(Oc2ccc(C)nn2)C1,13 +2452,CSCCNC(=O)c1cc(-c2ccco2)nc2c1cnn2C(C)C,20 +2453,CSCC[C@@H](CO)NC(=O)c1ccc2[nH]c3c(c2c1)CCCC3,5 +2454,CSCC[C@H](NC(=O)CCCn1c(=O)[nH]c2ccccc2c1=O)C(=O)O,13 +2455,CSCC[C@H](NC(=O)CCn1ccc2ccc(OCc3ccccc3)cc21)C(=O)O,16 +2456,CSCC[C@H](NC(=O)Cn1ccc2cc(OCc3ccccc3)ccc21)C(=O)O,13 +2457,CSCC[C@H](NC(=O)Cn1ccc2ccc(OCc3ccccc3)cc21)C(=O)O,16 +2458,CSCc1ccc(C(=O)Nc2nnn(Cc3ccncc3)c2C)o1,5 +2459,CSc1ccc(C(O)CNC(=O)NCc2ccccc2)cc1,18 +2460,CSc1ccc(C(O)CNC(=O)Nc2ccccc2C)cc1,23 +2461,CSc1ccc(CN2CCC3CN(c4ccccn4)CC32)cc1,8 +2462,CSc1cccc(NC(=O)CN2CCc3ccc(O)cc3CC2)c1,9 +2463,CSc1cccc(NC(=O)c2cc(C3CCOCC3)ncn2)c1,5 +2464,CSc1cccc(NC(=O)c2sccc2S(=O)(=O)N(C)c2ccc(F)cc2)c1,21 +2465,CSc1cccc2sc(N3CC(n4nccn4)C3)nc12,18 +2466,CSc1ccccc1C(=O)N1CCC(c2cccs2)CC1,8 +2467,CSc1ccccc1NC(=O)C1(c2cccs2)CCCC1,10 +2468,CSc1ccccc1NS(=O)(=O)c1cc2c(s1)CCN(C(=O)C1CC1)C2,10 +2469,CSc1nc(C2CC2)cc(N2CCN(C(=O)C3CCCO3)CC2)n1,5 +2470,CSc1nc(NNC(=S)NC(=O)c2ccccc2)c2c3c(sc2n1)CCCC3,10 +2471,CSc1nc2ccc(S(=O)(=O)NCCOc3ccc(Cl)cc3)cc2s1,13 +2472,CSc1ncc(Br)c(NCc2nnc(C)o2)n1,13 +2473,CSc1ncc(C#N)c(N2CCC(C(F)(F)F)CC2)n1,6 +2474,CSc1nnc(CSc2ncccn2)n1CCc1ccccc1,8 +2475,CSc1nnc(NC(=O)CSc2nc(C)cc(C)n2)s1,10 +2476,C[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H]5CC[C@]43C)[C@H]2O)CO1,11 +2477,C[C@@H](Cc1nc2c(cnn2-c2ccccc2Cl)c(=O)[nH]1)C(F)(F)F,13 +2478,C[C@@H](NC(=O)OC(C)(C)C)C1CCC(C(=O)O)CC1,5 +2479,C[C@@H](NC(=O)OCc1ccccc1)c1ccc(C(=O)Nc2ccnc3[nH]ccc23)cc1,34 +2480,C[C@@H](NC(=O)c1ncnc(N)c1Cl)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1,10 +2481,C[C@@H](Nc1ncnc2[nH]c(-c3ccc(O)cc3)cc12)c1ccccc1,13 +2482,C[C@@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1,10 +2483,C[C@@H](O)CNS(=O)(=O)c1ccc(C(C)(C)C)nc1,20 +2484,C[C@@H](O)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)O,13 +2485,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SC3Cn4cnc[n+]4C3)[C@H](C)[C@H]12,8 +2486,C[C@@H](OC[C@@]1(c2ccccc2)CC[C@]2(CCC(=O)N2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,30 +2487,C[C@@H]1CC(=O)C2=C(C1)C[C@@H](O)[C@@]1(O)C2C(=O)c2cccc(O)c2[C@@H]1O,10 +2488,C[C@@H]1CC2OC(=O)C3=C2C(CCC3O)[C@@]12C[C@@H](c1ccoc1)OC2=O,3 +2489,C[C@@H]1CC=CC[C@H]1C(=O)NS(=O)(=O)c1ccnn1C,8 +2490,C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@@]3(O)[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@]1(O)[C@@H]2C,16 +2491,C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC(=O)[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@]1(O)[C@@H]2C,15 +2492,C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C(=O)O)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H](C)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)C2[C@H]1C,13 +2493,C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5CC[C@]43C)C2[C@]1(C)O,7 +2494,C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@]5(C)C(CC[C@]43C)C(C)(C)[C@@H](O)[C@H](O)[C@@H]5O)C2[C@]1(C)O,9 +2495,C[C@@H]1CNCCN1C(=O)Cn1cnc2c(N)ncnc21,8 +2496,C[C@@H]1CN[C@@H](C)CN1C(=O)OC(C)(C)C,5 +2497,C[C@@H]1COCCN1Cc1cn(-c2ccnc(CO)c2)nn1,12 +2498,C[C@@H]1COC[C@@](CO)(CNC(=O)c2ccnc(C(F)(F)F)c2)N1C,27 +2499,C[C@@H]1C[C@@H](O)[C@]2(O)O[C@@H]3C[C@@]4(C=O)C(CC[C@@H]5C4CC[C@]4(C)[C@@](O)(C6=CC(=O)OC6)CC[C@]54O)C[C@H]3OC2O1,8 +2500,C[C@@H]1O[C@@H](OC2C(O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5C7CC(C)(C)CC(O)[C@]7(C)CC[C@]56C)C4(C)C)O[C@H](C(=O)O)[C@@H](O)[C@@H]3O)OC(CO)C(O)C2O)[C@H](O)[C@H](O)[C@H]1O,15 +2501,C[C@@H]1O[C@@H](OC2C(Oc3c(-c4ccc(O)cc4)oc4cc(OC5OC(CO)C(O)C(O)C5O)cc(O)c4c3=O)OC(CO)C(O)C2O)[C@H](O)[C@H](O)[C@H]1O,12 +2502,C[C@@H]1O[C@@H](OC2CCC3(C=O)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)C(O)CC43O)C2)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,9 +2503,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,10 +2504,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,13 +2505,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)C(O)[C@@H](O)C2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O,10 +2506,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,14 +2507,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,8 +2508,C[C@@H]1O[C@@H](O[C@@H]2CO[C@@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,18 +2509,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2c2c(O)cc3oc(-c4ccc(O)cc4)cc(=O)c3c2O)[C@H](O)[C@H](O)[C@H]1O,10 +2510,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O,10 +2511,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O,14 +2512,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O,18 +2513,C[C@@H]1O[C@@H](O[C@H]2[C@@H](OC(=O)[C@]34CCC(C)(C)CC3C3=CCC5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(C(=O)O)C6CC[C@@]5(C)[C@]3(C)CC4)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O,12 +2514,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC3CCC4(C)C5CCC(C)(C(CO)OC6OC(CO)C(O)C(O)C6O)CC5=CCC4C3(C)C)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,15 +2515,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)C45CCC6(C)C(=CCC7C8(C)CC(O)C(O)C(C)(C(=O)O)C8CCC76C)C4CC(C)(C)CC5O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,13 +2516,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O)[C@@](C)(CO)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,13 +2517,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O)[C@@](C)(CO)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,18 +2518,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(CO)[C@@H](O)C[C@]45C)[C@]3(C)CO)O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,16 +2519,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3CC[C@]4(C)[C@H]5C=C[C@]67OC[C@@]8(CCC(C)(C)C[C@H]86)[C@@H](O)C[C@@]7(C)[C@]5(C)CC[C@H]4C3(C)C)O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,19 +2520,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3CC[C@]4(C)[C@H]5CC=C6[C@@H]7CC(C)(C)CC[C@]7(CO)[C@@H](O)C[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,21 +2521,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(=CC[C@@H]6C5CC[C@]5(C)[C@@H]7[C@H](C[C@@H]65)O[C@]5(CC[C@@](C)(CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)O5)[C@H]7C)C4)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,19 +2522,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(CO)[C@@H]6CC[C@@]5(C)[C@]3(C)CC4)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O,13 +2523,C[C@@H]1O[C@@H](O[C@H]2[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](OC(=O)/C=C/c3ccc(O)c(O)c3)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,18 +2524,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)C[C@]45C)C3(C)C)O[C@H](CO)[C@@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,7 +2525,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H]1O,19 +2526,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,20 +2527,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3C[C@]4(C)[C@H](C[C@@H](O)[C@@H]5[C@@H]([C@]6(C)CC[C@H](C(C)(C)O)O6)CC[C@]54C)[C@@]4(C)CC[C@H](O)C(C)(C)[C@H]34)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,9 +2528,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c(C(=O)CCc4ccc(O)cc4)c(O)c3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,9 +2529,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc4c3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,13 +2530,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,13 +2531,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,38 +2532,C[C@@H]1O[C@@H](c2c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)[C@H](O)[C@H](O)[C@H]1O,16 +2533,C[C@@H]1O[C@@H](c2c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3oc(-c4ccc(O)cc4)cc(=O)c3c2O)[C@H](O)[C@H](O)[C@H]1O,14 +2534,C[C@@H]1O[C@H]2O[C@@H]3[C@@H](C)OC(c4ccc5c(c4O)C(=O)c4ccc(C[C@@](C)(O)CC(=O)O)c(O)c4C5=O)C[C@H]3O[C@H]2CC1=O,4 +2535,C[C@@H]1[C@@H](O)CN1C(c1ccccc1)c1ccccc1,8 +2536,C[C@@H]1[C@H](O)[C@@H]2OC(=O)C3=C2[C@H](CCC3)[C@@]12C[C@@H](c1ccoc1)OC2=O,21 +2537,C[C@@]1(C(=O)Nc2ccc(F)nc2)CCCN1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2n1,7 +2538,C[C@@]1(C(=O)O)CC[C@]2(C)CC[C@]3(C)C4=CC(=O)c5c(cc(O)c(O)c5C=O)[C@]4(C)CC[C@@]3(C)[C@@H]2C1,10 +2539,C[C@@]1(F)[C@@H](n2ccc(=O)[nH]c2=O)O[C@H](CO)[C@@H]1O,15 +2540,C[C@@]1(F)[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O,15 +2541,C[C@@]12C[C@H](c3ccoc3)O[C@@]13C[C@H](OC3=O)[C@H]1[C@H]2C[C@@H]2C[C@H]1C(=O)O2,15 +2542,C[C@@]12C[C@H]3OC(=O)[C@@H]1CO[C@]14O[C@@]5([C@H]2C1=O)[C@@]3(C)OC(=O)[C@@]5(O)CC[C@H]1[C@H]4C[C@H]2O[C@]23CC=CC(=O)[C@]13C,5 +2543,C[C@H](/C=C/[C@@H](O)C1CC1)[C@H]1CC[C@@H]2[C@]1(C)CCC[C@@]21[C@@H]2CC3=C(C[C@@H](O)C[C@@H]3O)[C@@H]21,5 +2544,C[C@H](/C=C/[C@@]1(O)[C@H](C)CC(=O)CC1(C)C)O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,9 +2545,C[C@H](CC(=O)C[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O,31 +2546,C[C@H](CC(=O)C[C@@H](C)[C@H]1C[C@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O,34 +2547,C[C@H](CCC(=O)NCC(=O)O)C1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1[C@H](O)[C@@H]3O,11 +2548,C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,23 +2549,C[C@H](CCC(=O)O)C[C@H](C)C[C@H](C)C(=O)/C=C(\O)[C@H](C)C[C@H](C)C/C=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)C[C@@H]1CC[C@@](C)([C@H]2CC[C@@](C)([C@@H](C)O)O2)O1,13 +2550,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,12 +2551,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C,30 +2552,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)[C@@H](N)CC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C,10 +2553,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)[C@H](N)CC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C,5 +2554,C[C@H](CC[C@@H](O)C(C)(C)O)C1CC[C@@]2(C)C3CC=C4C(CC[C@H](OC5O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C,31 +2555,C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C,12 +2556,C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C,16 +2557,C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C,16 +2558,C[C@H](CSC(=O)c1ccccc1)C(=O)N1C[C@@H](Sc2ccccc2)C[C@H]1C(=O)O,26 +2559,C[C@H](Cc1nc2c(cnn2-c2ccccc2Cl)c(=O)[nH]1)C(F)(F)F,10 +2560,C[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)O,10 +2561,C[C@H](NC(=O)/C(C#N)=C/c1cccc(Br)n1)c1ccccc1,20 +2562,C[C@H](NC(=O)C1CCN(C)C(=O)C1)c1nc2ccccc2[nH]1,26 +2563,C[C@H](NC(=O)CCn1ccc2ccc(OCc3ccccc3)cc21)C(=O)O,18 +2564,C[C@H](NC(=O)CN)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O,22 +2565,C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21,18 +2566,C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1,23 +2567,C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)O,18 +2568,C[C@H](NC(=O)c1ccc(F)c(F)c1F)C(=O)O,8 +2569,C[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1,42 +2570,C[C@H](O)C(O)(C(=O)OCc1ccccc1NC(=O)CCC(=O)O)[C@H](C)O,10 +2571,C[C@H](O)CN1CCN(C(=O)Nc2cc(F)cc(Cl)c2)CC1,18 +2572,C[C@H]1CC(=O)C2=C(C1)C(O)C(O)[C@@]1(O)[C@H]2C(=O)c2cccc(O)c2[C@@H]1O,13 +2573,C[C@H]1CC=C[C@H]2[C@@H]3O[C@]3(C)[C@@H](C)[C@H]3[C@H](Cc4ccccc4)NC(=O)[C@]32OC(=O)OC=C[C@@](C)(O)C1=O,18 +2574,C[C@H]1CC[C@@H]2N(C1)C[C@@H]1[C@H]([C@@H](O)[C@H](O)[C@]3(O)[C@H]1C[C@@]14OC5(O)[C@@H](C[C@@H](O)[C@@H]31)[C@]4(C)CC[C@@H]5O)[C@]2(C)O,11 +2575,C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C,9 +2576,C[C@H]1CN(C2COC2)CCN1c1ccc(Nc2cc(-c3ccnc(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)c3CO)cn(C)c2=O)nc1,8 +2577,C[C@H]1CN(Cc2ccc(CC(=O)N3CCC(Nc4cccc(F)c4)CC3)cc2)CCN1,8 +2578,C[C@H]1CN(c2cccc(OCc3ccc(Cl)cc3F)n2)CCN1Cc1nc2ccc(C(=O)O)cc2n1C[C@@H]1CCO1,8 +2579,C[C@H]1COC2(CCN(c3nc(=O)c4cc(C(F)(F)F)cc([N+](=O)[O-])c4s3)CC2)O1,5 +2580,C[C@H]1COCCN1c1nc(NCc2cccnc2C(F)(F)F)c2cccnc2n1,16 +2581,C[C@H]1Cc2c(C(=O)N3CCc4[nH]nc(C(F)(F)F)c4C3)n[nH]c2[C@@H](C)O1,16 +2582,C[C@H]1Cc2c(C(=O)NCc3cccnc3-n3ccnc3)nn(C)c2[C@@H](C)O1,8 +2583,C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5[C@H](O)C[C@]43C)[C@H]12,11 +2584,C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O,26 +2585,C[C@H]1[C@H](O)CN1C(c1ccccc1)c1ccccc1,12 +2586,C[C@H]1c2cccc(CCC(C)(C)O)c2C[C@H](CO)N1C(=O)Cc1c(Cl)cccc1Cl,7 +2587,C[C@](N)(c1ccc(Cl)cc1)[C@](C)(N)c1ccc(Cl)cc1,10 +2588,C[C@]1(C(=O)O)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1,16 +2589,C[C@]1(F)[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O,5 +2590,C[C@]1(O)C[C@@H](O)[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21,5 +2591,C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO,39 +2592,C[C@]12C=CC(=O)N[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)Nc3cc(C(F)(F)F)ccc3C(F)(F)F)CC[C@@H]12,24 +2593,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC1CCCC1,31 +2594,C[C@]12CCCN1CC1=NNC(=O)c3cc(F)cc4[nH]c2c1c34,33 +2595,C[C@]12CC[C@H](O)C[C@@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O,13 +2596,C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)[C@@H](O)[C@H]3O[C@]132,16 +2597,C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2C[C@@H](O)[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O,15 +2598,C[N+](C)(C)NCCC(=O)[O-],16 +2599,C[S+]([O-])/C=C/CCN=C=S,5 +2600,Cc1[nH]c2ccc(F)cc2c1-c1nc2c3cccnc3c3ncccc3c2[nH]1,13 +2601,Cc1[nH]c2ccc(O)cc2c1CCN,5 +2602,Cc1[nH]c2ccccc2c1Cc1nc2ccccc2n1CC(C)O,21 +2603,Cc1[nH]c2ccccc2c1SCC(=O)Nc1ccc(F)cc1,18 +2604,Cc1[nH]ccc1C(=O)N1CCCC(S(C)(=O)=O)CC1,15 +2605,Cc1[nH]n(-c2nc(-c3ccc(F)cc3)cs2)c(=O)c1CCC(=O)Nc1ccccc1F,16 +2606,Cc1[nH]nc(C(C)C)c1C(=O)O,8 +2607,Cc1[nH]nc2cc(NC(=O)c3cccc(OC(F)F)c3)ccc12,22 +2608,Cc1[nH]ncc1C(=O)O,8 +2609,Cc1[nH]ncc1CCCNC(=O)CCNC(=O)c1cc2cccc([N+](=O)[O-])c2[nH]1,21 +2610,Cc1[nH]ncc1CNC(=O)c1cnc(OC2CCCCC2)c(Cl)c1,13 +2611,Cc1c(-c2ccc3c(c2)CN(C2CC2)C3=O)nnn1-c1cccnc1F,8 +2612,Cc1c(-c2ccccc2)n[nH]c1C(=O)O,25 +2613,Cc1c(Br)c(C(=O)N/N=C/c2ccsc2)nn1C,10 +2614,Cc1c(C#N)c(O)c(Cc2ccccc2)c(=O)n1-c1ccccc1,16 +2615,Cc1c(C(=O)N2CCN(CC(F)(F)F)CC2)cnn1-c1nn2cccc2c(=O)[nH]1,14 +2616,Cc1c(C(=O)N2CCNCC2)oc2c(Cl)cccc12,8 +2617,Cc1c(C(=O)N2CCOCC2c2ncon2)sc2cccc(F)c12,5 +2618,Cc1c(C(=O)N2C[C@@H]3C4C=CC(C4)[C@@H]3C2)nnn1-c1cnn(C)c1,8 +2619,Cc1c(C(=O)Nc2ccc(F)cc2)sc2nc3n(c(=O)c12)CCC3,10 +2620,Cc1c(C(=O)O)cnn1-c1ccccc1,8 +2621,Cc1c(C(=O)O)cnn1-c1ccccc1F,8 +2622,Cc1c(C(=O)O)cnn1C(C)C,8 +2623,Cc1c(C(=O)O)cnn1C(C)C(C)C,9 +2624,Cc1c(C(=O)O)cnn1C1CCCC1,8 +2625,Cc1c(C(=O)O)cnn1CCO,5 +2626,Cc1c(C(=O)O)nnn1Cc1ccc(F)cc1,8 +2627,Cc1c(C(=O)O)oc2c(F)cccc12,5 +2628,Cc1c(C(C)NC(=O)N(C)CC2CCCCC2)cnn1C,8 +2629,Cc1c(C(C)NC(=O)NC2CCN(S(C)(=O)=O)CC2)cnn1C,20 +2630,Cc1c(C)c2c(c(C)c1O)CCC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)O2,8 +2631,Cc1c(C)c2ccc(OC(C)C(=O)N[C@@H](Cc3ccccc3)C(=O)O)c(C)c2oc1=O,13 +2632,Cc1c(C)n(C2CCCC2)c2ncnc(N3CCCN(C)CC3)c12,8 +2633,Cc1c(C2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cnn1C,13 +2634,Cc1c(CC(=O)N[C@H](CCCNC(N)=O)C(=O)O)c(=O)oc2cc(O)ccc12,10 +2635,Cc1c(CC(=O)O)cnn1C,8 +2636,Cc1c(CC(=S)N2CCOCC2)c(=O)n(-c2ccccc2)n1C,8 +2637,Cc1c(CCC(=O)O)cnn1C,8 +2638,Cc1c(CNC(=O)c2ccc(C(=O)O)o2)cnn1C,10 +2639,Cc1c(Cc2ccccc2)c(=O)oc2cc(OCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)ccc12,14 +2640,Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)NCC1CCCO1,30 +2641,Cc1c(Cl)cccc1-c1ccc(CNCCNCC(C)O)o1,8 +2642,Cc1c(F)c(Nc2ccc(-c3cn(C)cn3)cn2)cc2c1ncn2CC1CC1,36 +2643,Cc1c(F)cccc1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)[C@H]2CCCNC2)c1O,17 +2644,Cc1c(N2CCN(C)[C@@H](C)C2)ccc2c3c(c(=O)oc12)CN(C(=O)c1ccc(NS(C)(=O)=O)c(OC(F)(F)F)c1)CC3,14 +2645,Cc1c(N=C2SCC(=O)N2/N=C\c2ccccc2Cl)c(=O)n(-c2ccccc2)n1C,8 +2646,Cc1c(NC(=O)c2ccc3c(c2)CCO3)cccc1C(=O)N1CCOCC1,10 +2647,Cc1c(NC(=O)c2cccc(Cl)c2)cccc1NC(=O)C1CC1,21 +2648,Cc1c(O)c2c(oc1=O)C(C)(O)C(C)OC2,10 +2649,Cc1c(S(=O)(=O)N2CCc3sccc3C2C(=O)O)cnn1C,10 +2650,Cc1c2cc(c(C(=O)O)c1C)OC1OC(C(O)C(O)C1O)C(O)C(O)C1OC(O2)C(O)C(O)C1O,16 +2651,Cc1cc(-c2ccc(S(=O)(=O)N3CCC(C(=O)NC4CCCCCC4)CC3)o2)n[nH]1,26 +2652,Cc1cc(-c2ccc3nc(C4CCOCC4)n(CCOC(F)(F)F)c3c2)cn(C)c1=O,15 +2653,Cc1cc(-c2nc(-c3ccc(F)c(F)c3)no2)nn1C(C)(C)C,5 +2654,Cc1cc(-c2nc3cc(F)ccc3s2)ccc1NC(=O)c1cccn(C)c1=O,5 +2655,Cc1cc(-c2noc(CCC(=O)N3CCCC3CC(O)c3ccc(F)cc3)n2)ccc1F,18 +2656,Cc1cc(-n2ccnc2)ccc1C(=O)O,13 +2657,Cc1cc(/N=C/N2CCOCC2)n2c(nc3ccccc32)c1C#N,10 +2658,Cc1cc(=O)[nH]c(-c2cccc(NC(=O)c3cn(CCCC#N)nn3)c2)n1,13 +2659,Cc1cc(=O)[nH]c(N[C@@H]2CC(Cn3cccn3)C[C@H]2O)n1,18 +2660,Cc1cc(=O)c(C(=O)NC(C)(C)CO)cn1C1CC1,13 +2661,Cc1cc(=O)c(COC(=O)C2CNC(=O)C2)n[nH]1,5 +2662,Cc1cc(=O)c(OCC(=O)N2CCN(S(C)(=O)=O)CC2)co1,5 +2663,Cc1cc(=O)c(OCC(=O)NCCNc2ncccn2)co1,13 +2664,Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)[C@@H](O)C3,8 +2665,Cc1cc(=O)c2c(O)c3c(cc2o1)O[C@H](C(C)(C)O)C3,8 +2666,Cc1cc(=O)n(CC(=O)N2CCC(COc3ccc4nc(C(C)(C)C)cn4n3)CC2)cn1,5 +2667,Cc1cc(=O)n(CC(=O)NCc2cccnc2-c2cccs2)cn1,13 +2668,Cc1cc(=O)n(CC(=O)Nc2ccccc2-c2csc(C)n2)cn1,8 +2669,Cc1cc(=O)nc(SCC(=O)N2CCN(c3ccccc3)CC2)[nH]1,13 +2670,Cc1cc(=O)nc(SCC(=O)Nc2ccccc2C#N)[nH]1,10 +2671,Cc1cc(=O)oc2c(C)c(OCc3n[nH]c(=S)o3)ccc12,20 +2672,Cc1cc(=O)oc2c(CN[C@@H](CC(C)C)C(=O)O)c(O)ccc12,5 +2673,Cc1cc(=O)oc2cc(OC3OC(C)C(O)C(O)C3O)ccc12,16 +2674,Cc1cc(Br)c(O)c2ncccc12,5 +2675,Cc1cc(Br)ccc1NS(=O)(=O)c1cc2c3c(c1)CCC(=O)N3CCC2,5 +2676,Cc1cc(Br)ccc1NS(=O)(=O)c1ccccc1,5 +2677,Cc1cc(C(=O)N(C)C2CN(c3nccnc3C#N)C2)nn1C,8 +2678,Cc1cc(C(=O)N2CC(c3nc(-c4ccsc4)no3)C2)c(C)o1,5 +2679,Cc1cc(C(=O)N2CCC(O)(c3ccc(F)cc3)C2)c2ccccc2n1,8 +2680,Cc1cc(C(=O)N2CCC(c3nc(C)no3)CC2)n(C)n1,8 +2681,Cc1cc(C(=O)N2CCCC(n3ccnc3)C2)c2c(C(C)C)noc2n1,12 +2682,Cc1cc(C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)ncc1F,8 +2683,Cc1cc(C(=O)N2CCN(c3ncccn3)CC2)nc(C2CC2)n1,5 +2684,Cc1cc(C(=O)N2CCc3cc(F)ccc32)ncn1,8 +2685,Cc1cc(C(=O)NCC(=O)O)nc2ccccc12,13 +2686,Cc1cc(C(=O)NCC2(C(=O)O)CCOCC2)c(C)o1,18 +2687,Cc1cc(C(=O)NCC2CCN(c3ccccn3)CC2)no1,8 +2688,Cc1cc(C(=O)NCCc2nnc(-c3ccccc3)n2C)n(C)n1,13 +2689,Cc1cc(C(=O)NCCn2ccc(-c3cccs3)n2)c(C)o1,5 +2690,Cc1cc(C(=O)NCc2nc3ccccc3[nH]2)nc(C2CC2)n1,16 +2691,Cc1cc(C(=O)Nc2cc(C(C)(C)C)no2)nc(C2CC2)n1,8 +2692,Cc1cc(C(=O)Nc2ccc3oc(C(=O)O)cc3c2)on1,8 +2693,Cc1cc(C(=O)Nc2cccc(-c3ccn[nH]3)c2)nc(C2CC2)n1,38 +2694,Cc1cc(C(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)on1,29 +2695,Cc1cc(C(=O)Nc2cccc(C(F)(F)F)c2F)nc(C2CC2)n1,5 +2696,Cc1cc(C(=O)Nc2cccc3ncccc23)nc(C2CC2)n1,8 +2697,Cc1cc(C(=O)Nc2nc3c(s2)CCCC3)nc(C2CC2)n1,8 +2698,Cc1cc(C(=O)O)ccc1-n1cccn1,8 +2699,Cc1cc(C(=O)O)ccc1S(=O)(=O)NCCN1CCCOCC1,13 +2700,Cc1cc(C(=O)O)n[nH]1,9 +2701,Cc1cc(C(=O)O)ncc1C(F)F,8 +2702,Cc1cc(C(=O)O)nn1-c1ccc(F)cc1,16 +2703,Cc1cc(C(=O)O)nn1-c1cccc(F)c1,13 +2704,Cc1cc(C(=O)O)nn1-c1ccccc1,16 +2705,Cc1cc(C(=O)O)nn1C(C)C,13 +2706,Cc1cc(C(=O)O)nn1C(C)C1CC1,18 +2707,Cc1cc(C(F)(F)F)ccc1S(=O)(=O)NC1CCCOCC1,8 +2708,Cc1cc(C(F)(F)F)nc(N2CCN(Cc3cocn3)CC2)n1,8 +2709,Cc1cc(C(N)=O)ccc1-n1c(CCC(=O)O)ccc1-c1ccc(-n2ccnc2)cc1,8 +2710,Cc1cc(C)c(-c2c(O)c3cccc4c3n(c2=O)CCC4)c(C)c1,11 +2711,Cc1cc(C)c(/C=N/NC(=O)c2ccc(Br)o2)c(C)c1,11 +2712,Cc1cc(C)c(C(=O)N2CCC(O)(c3ccc(Cl)cc3)CC2)c(=O)[nH]1,9 +2713,Cc1cc(C)c(C(=O)NCCc2nc(-c3ccccc3)no2)c(=O)[nH]1,5 +2714,Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(n3nc(C(F)(F)F)n(C)c3=O)CC2)c1C,8 +2715,Cc1cc(C)c(C)c(S(=O)(=O)N2CCc3nc[nH]c3C2)c1C,21 +2716,Cc1cc(C)c(C)c(S(=O)(=O)N2CCc3ncncc3C2)c1C,13 +2717,Cc1cc(C)c(C)c(S(=O)(=O)NCC2CCN(Cc3ccco3)CC2)c1C,8 +2718,Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccc3ncsc3c2)c1C,16 +2719,Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccn3nccc3c2)c1C,16 +2720,Cc1cc(C)c(C)c(S(=O)(=O)Nc2cnc3ccccc3c2)c1C,16 +2721,Cc1cc(C)c(NC(=O)C2CCCN2CCC(C)C)c(C)c1,16 +2722,Cc1cc(C)c(NC(=O)Cc2cccc3ccccc23)c(C)c1,5 +2723,Cc1cc(C)c(NC(=O)Cn2ccc(-c3ccccc3)n2)c(C)c1,8 +2724,Cc1cc(C)c(S(=O)(=O)N2CCC=C(c3cnn(C)c3)C2)s1,5 +2725,Cc1cc(C)c(S(=O)(=O)NCC(C)(O)Cc2ccco2)cc1C,12 +2726,Cc1cc(C)c(S(=O)(=O)NCC(C)n2nc(C)nc2C)c(C)c1,13 +2727,Cc1cc(C)c(S(=O)(=O)Nc2c(C)nc(N(C)C)nc2C)cc1C,16 +2728,Cc1cc(C)c(S(=O)(=O)Nc2nc3c(C)cccc3s2)c(C)c1,16 +2729,Cc1cc(C)c2c(=O)cc(C(=O)NCC(c3cccs3)N3CCCCCC3)oc2c1,18 +2730,Cc1cc(C)c2c(n1)sc1c(=O)n(Cc3ccc(F)cc3)cnc12,6 +2731,Cc1cc(C)c2nc(N(CCCN(C)C)C(=O)C3=COCCO3)sc2c1,8 +2732,Cc1cc(C)cc(-c2nnc3sc(C4CCCCC4)nn23)c1,6 +2733,Cc1cc(C)cc(C(=O)NCC2(c3ccccc3)CCOCC2)c1,9 +2734,Cc1cc(C)cc(C(=O)NCCc2nc3cccnc3n2C(C)C)c1,9 +2735,Cc1cc(C)cc(N2CC(C(=O)Nc3nccs3)CC2=O)c1,13 +2736,Cc1cc(C)cc(N2CCC(NC(=O)c3cccs3)C2=O)c1,13 +2737,Cc1cc(C)cc(NC(=O)CN2CCC(C(=O)N3CCc4ccccc43)CC2)c1,8 +2738,Cc1cc(C)cc(NC(=O)Cc2nc(-c3ccccn3)n[nH]2)c1,21 +2739,Cc1cc(C)cc(NS(=O)(=O)c2cnc(Cl)c(Cl)c2)c1,8 +2740,Cc1cc(C)cc(OCC(=O)Nc2sc3c(c2C#N)CCCC3)c1,5 +2741,Cc1cc(C)cc(Oc2ccc(NC(=O)C3C4CC5C(OC(=O)C53)C4Br)cc2)c1,9 +2742,Cc1cc(C)n(-c2cc(N3CC(C(=O)N4CCN(c5ccc(O)cc5)CC4)C3)ncn2)n1,13 +2743,Cc1cc(C)n(-c2cc(N3CCN(c4cc(C#N)c5ccccc5n4)CC3)nc(C)n2)n1,5 +2744,Cc1cc(C)n(-c2ccc(=O)n(CCNC(=O)c3cccs3)n2)n1,8 +2745,Cc1cc(C)n(-c2ccc(C(=O)NC(C)c3ccccc3)cc2)n1,8 +2746,Cc1cc(C)n(-c2ccc(C(=O)NCc3cccs3)nn2)n1,8 +2747,Cc1cc(C)n(-c2ccc(NC(=O)c3cnn(C(C)(C)C)c3C(F)(F)F)cn2)n1,21 +2748,Cc1cc(C)n(-c2ccc(NC3CCN(C4CC4)CC3)nn2)n1,8 +2749,Cc1cc(C)n(-c2ccc(NCCNC(=O)c3cccs3)nn2)n1,27 +2750,Cc1cc(C)n(-c2ccnc(N3CCC(C(=O)N4CCN(c5ccccn5)CC4)CC3)n2)n1,5 +2751,Cc1cc(C)n(-c2ccnc(N3CCC(C(=O)N4CCc5ccccc5C4)CC3)n2)n1,8 +2752,Cc1cc(C)n(-c2nc(C)c(C)c(=O)n2CC(=O)NCc2ccc3c(c2)OCO3)n1,10 +2753,Cc1cc(C)n(-c2nc3c(N)ncnc3n2Cc2ccccc2)n1,8 +2754,Cc1cc(C)n(-c2nccnc2Oc2ccc(Cl)cc2)n1,8 +2755,Cc1cc(C)n(C(C(=O)O)C(C)C)n1,8 +2756,Cc1cc(C)n(C(C)C(C)C(=O)O)n1,16 +2757,Cc1cc(C)n(C(C)c2nc(-c3ccc(F)c(C)c3)no2)n1,8 +2758,Cc1cc(C)n(CC(=O)O)n1,8 +2759,Cc1cc(C)n(CCC(=O)N2CCCC(c3n[nH]c(C4CC4)n3)C2)n1,18 +2760,Cc1cc(C)n(CCC(=O)O)n1,13 +2761,Cc1cc(C)n(CCNC(=O)c2cc(-c3ccccn3)n[nH]2)n1,10 +2762,Cc1cc(C)n(CCNC(=O)c2cc(C(F)(F)F)nc(C)n2)n1,8 +2763,Cc1cc(C)n(CCNC(=O)c2ccc(C)c(-n3cnnn3)c2)n1,29 +2764,Cc1cc(C)n(CCNC(=O)c2ccc(N3CCCC3)nn2)n1,8 +2765,Cc1cc(C)n(CCNC(=O)c2nnn(-c3ccccc3)n2)n1,8 +2766,Cc1cc(C)n2ncc(C(=O)NCC(C(=O)O)c3ccccc3)c2n1,13 +2767,Cc1cc(C)nc(N2C3CCC2CC(n2cc(C(C)(C)C)nn2)C3)n1,8 +2768,Cc1cc(C)nc(N2CC3CN(C(=O)c4c(F)cccc4-n4nccn4)CC3C2)n1,15 +2769,Cc1cc(C)nc(N2CC3CN(Cc4ccccc4)CC3C2)n1,8 +2770,Cc1cc(C)nc(N2CCN(c3nc(C4CC4)nc(C)c3C)CC2)n1,5 +2771,Cc1cc(C)nc(NC(=O)c2ccc(C(=O)NC(C)C)cc2)c1,8 +2772,Cc1cc(C)nc(NC2=NCCN2C(=O)Nc2ccc(Cl)c(Cl)c2)n1,5 +2773,Cc1cc(C)nc(Nc2ccccc2)n1,6 +2774,Cc1cc(C)nc(OC2CCCN(C(=O)Cc3ccsc3)C2)n1,8 +2775,Cc1cc(C)nc(OC2CCN(S(=O)(=O)c3cccs3)C2)n1,8 +2776,Cc1cc(C)nc(SCC(=O)NN=C2CCCCCC2)n1,8 +2777,Cc1cc(C)nc(SCC[S+]([O-])c2ccc(C(C)(C)C)cc2)n1,8 +2778,Cc1cc(C)nc(SCc2c(C(=O)NC3CCCC3)nnn2-c2ccccc2)n1,8 +2779,Cc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)NCC(=O)NCC(F)(F)F,28 +2780,Cc1cc(C2CCCN2C(=O)C2CCCCCC2)on1,8 +2781,Cc1cc(CC(=O)O)n(C)n1,8 +2782,Cc1cc(CN2CCCC(COc3ncccc3C(F)(F)F)C2)on1,8 +2783,Cc1cc(CNC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)on1,24 +2784,Cc1cc(CNC(=O)N2CCN(c3ccc(F)cc3Cl)CC2)n[nH]1,18 +2785,Cc1cc(CNC(=O)c2cc(-c3cccs3)nn2C)ncn1,22 +2786,Cc1cc(CNC(=O)c2cc(C(=O)NCc3ccc(F)c(C)c3)ncn2)ccc1F,10 +2787,Cc1cc(CNC(=O)c2sc(C)nc2C)nc(N2CCOCC2)n1,16 +2788,Cc1cc(COCC(=O)N2CC(C)(C)O[C@@]3(C[C@@H]4CC[C@H]3C4)C2)no1,12 +2789,Cc1cc(Cl)ccc1OCC(=O)Oc1cccc2ccccc12,5 +2790,Cc1cc(Cl)ccc1S(=O)(=O)NCC1(C(=O)O)CCC1,8 +2791,Cc1cc(Cl)ccc1S(=O)(=O)Nc1cnn(CC(=O)O)c1,5 +2792,Cc1cc(Cn2cnc3c2C[C@@H](C(=O)O)N(C(=O)C(c2ccccc2)c2ccccc2)C3)ccc1N(C)C,5 +2793,Cc1cc(F)c(Nc2ncnc3cc(OCc4ccccc4)ccc23)cc1O,12 +2794,Cc1cc(F)ccc1-n1ccc(C(=O)O)n1,12 +2795,Cc1cc(F)ccc1C(=O)NCC(C)(C)C(=O)O,15 +2796,Cc1cc(F)ccc1NC(=O)c1ccc(N2CCCC2)nn1,8 +2797,Cc1cc(F)cnc1C(=O)N1CCN(c2nsc3ccccc23)CC1,8 +2798,Cc1cc(N(C)C)n2nc(-c3ccc(Cl)cc3)c(C)c2n1,8 +2799,Cc1cc(N(C)C)nc(N2CCN(CC(=O)N3CCOCC3)CC2)n1,8 +2800,Cc1cc(N(C)C)nc(NCCNC(=O)Nc2ccc(C)c(C)c2)n1,17 +2801,Cc1cc(N(C)C2CCN(C(=O)CCc3ccccc3)CC2)ncn1,8 +2802,Cc1cc(N)ccc1C(=O)N1CCCC(=O)c2cc(Cl)ccc21,13 +2803,Cc1cc(N)n(-c2ncnc3c2cnn3-c2cccc(C)c2C)n1,7 +2804,Cc1cc(N2CC(Cn3cc(Cl)cn3)C2)n2nccc2n1,8 +2805,Cc1cc(N2CC(n3c(C)nc4ccccc43)C2)n2ncnc2n1,13 +2806,Cc1cc(N2CC3CN(S(=O)(=O)N4CCCC4)CC3C2)ncn1,6 +2807,Cc1cc(N2CCC(C)CC2)n2nc(-c3ccc(Cl)cc3)nc2n1,3 +2808,Cc1cc(N2CCC(CNC(=O)C(C)(C)Oc3ccc(Cl)cc3)CC2)ccn1,13 +2809,Cc1cc(N2CCC(CNC(=O)CCCc3ccccc3)CC2)ccn1,10 +2810,Cc1cc(N2CCC(Cn3cnc4cc(F)ccc4c3=O)CC2)n2nc(C)cc2n1,10 +2811,Cc1cc(N2CCC(NC(=O)Nc3ccc(F)cc3)C2=O)ccc1F,23 +2812,Cc1cc(N2CCC(Oc3ccc(C(F)(F)F)cn3)C2)ccn1,8 +2813,Cc1cc(N2CCCC(COc3ncccn3)C2)n2nccc2n1,8 +2814,Cc1cc(N2CCCC2)nc(CNC(=O)Cc2ccc(F)cc2)n1,8 +2815,Cc1cc(N2CCCC2)nc(N2CCN(Cc3cccnc3)CC2)n1,8 +2816,Cc1cc(N2CCCCC2)cc(C)c1-c1csc(NC(=O)c2ccncc2)n1,10 +2817,Cc1cc(N2CCN(Cc3ccncc3)CC2)nc(N(C)C)n1,8 +2818,Cc1cc(N2CCN(c3nccc4ccccc34)CC2)nc(C)n1,13 +2819,Cc1cc(NC(=O)C(C)n2nc(C(F)(F)F)ccc2=O)n[nH]1,21 +2820,Cc1cc(NC(=O)CCCOc2ccc(Cl)cc2C)no1,5 +2821,Cc1cc(NC(=O)CN(C)c2nc3c(F)cccc3s2)no1,12 +2822,Cc1cc(NC(=O)CN2CCC(NC(=O)c3ccccc3C)CC2)no1,13 +2823,Cc1cc(NC(=O)CNC2CCCC23CCOCC3)n(-c2ccc(F)cc2)n1,14 +2824,Cc1cc(NC(=O)COc2ccc(Cl)cc2Cl)n(C)n1,21 +2825,Cc1cc(NC(=O)N2CCCC(c3cn[nH]c3)C2)cn2ccnc12,18 +2826,Cc1cc(NC(=O)N2CCOCC(C)C2)nn1-c1cccc(Cl)c1,7 +2827,Cc1cc(NC(=O)NC2CC(C)(F)C2)ccc1-c1ccncc1,26 +2828,Cc1cc(NC(=O)Nc2ccc(Cn3ccnc3)cc2)nn1C,15 +2829,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2Cl)no1,10 +2830,Cc1cc(NC(=O)c2ccc(Br)cc2)cc2c1OCCO2,5 +2831,Cc1cc(NC(=O)c2cccc(F)c2)sc1C(=O)N1CC(C2CCOCC2)C1,14 +2832,Cc1cc(NC(=O)c2cccc(S(=O)(=O)N[C@H]3CCOC3)c2)ccc1F,23 +2833,Cc1cc(NC(=O)c2ccccc2C(F)(F)F)ccc1N1CCCCC1=O,13 +2834,Cc1cc(NC(=O)c2cscn2)ccc1C(=O)O,5 +2835,Cc1cc(NC(=O)c2nn(C)c3ccccc23)ccc1NC(=O)c1cnn2cccnc12,5 +2836,Cc1cc(NC2CCCC2)n2nc(C)c(-c3ccccc3)c2n1,8 +2837,Cc1cc(NC2CN(c3nnc(C)s3)C2)nc(C2CC2)n1,13 +2838,Cc1cc(NC[C@H]2CC[C@@H](c3nc(C4CC4)n[nH]3)O2)c(C#N)cn1,13 +2839,Cc1cc(NCc2cn(-c3cccs3)nn2)n2nc(C)cc2n1,14 +2840,Cc1cc(NS(=O)(=O)c2cccc(C(=O)N3CCOCC(C)C3)c2)no1,16 +2841,Cc1cc(O)c2c(C)c(CC(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)c(=O)oc2c1,13 +2842,Cc1cc(O)cc(C)c1C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O,13 +2843,Cc1cc(O)cc2c(=O)oc(CO)cc12,13 +2844,Cc1cc(OC(=O)c2c(C)c(C)c(O)c(C)c2O)cc(O)c1C(=O)NC(C(=O)O)C(C)O,16 +2845,Cc1cc(OC2CCN(C(=O)Cc3ccsc3)CC2)nc(C)n1,8 +2846,Cc1cc(OC2CCN(C(=O)Cn3cccc3)C2)nc(C)n1,7 +2847,Cc1cc(OC2CN(C(=O)c3c(C)nn(C)c3C)C2)ccn1,8 +2848,Cc1cc(OC2CN(C(=O)c3cccc(N(C)C)c3)C2)ccn1,8 +2849,Cc1cc(OCC(=O)NCCNC(=O)c2cnccn2)ccc1Cl,18 +2850,Cc1cc(OCC2CCCN(C(=O)CN3C(=O)CCC3=O)C2)ccn1,8 +2851,Cc1cc(OCC2CCCN(C(=O)c3ccc(Cl)cc3)C2)ccn1,8 +2852,Cc1cc(OCC2CCN(C(=O)c3ccccn3)CC2)ccn1,8 +2853,Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)[C@H](C)CN(c2cn(C)c4ccc(C(=O)O)cc24)C3=O)cc(C)c1Cl,12 +2854,Cc1cc(OCc2ccc(C(=O)N3CCOCC3)o2)ccc1Cl,5 +2855,Cc1cc(S(=O)(=O)NC(C)CCc2ccccc2)cnc1N,13 +2856,Cc1cc(S(=O)(=O)NCC(O)C(=O)O)sc1Cl,8 +2857,Cc1cc(S(=O)(=O)NCc2nncn2C)ccc1C(=O)O,13 +2858,Cc1cc(S(=O)(=O)Nc2nccs2)c(C)cc1Br,13 +2859,Cc1cc(S(N)(=O)=O)sc1C(=O)NCCCn1ccnc1C,26 +2860,Cc1cc(Sc2nnc(C)s2)nc(Sc2nnc(C)s2)n1,5 +2861,Cc1cc(Sc2nnnn2CCN(C)C)n2nc(SCc3ccc(Cl)cc3)nc2n1,5 +2862,Cc1cc2c(=O)n(C)c(SCC(=O)NC3CCCC3)nc2s1,5 +2863,Cc1cc2c(=O)n(NC(=O)c3nn(C)cc3Br)c(C)nc2s1,5 +2864,Cc1cc2c(F)c(Oc3ncnn4cc(OC[C@@H](C)OC(=O)[C@H](C)N)c(C)c34)ccc2[nH]1,13 +2865,Cc1cc2c(N3CC4CN(c5cc(=O)n(C)c(=O)[nH]5)CC4C3)nccn2n1,13 +2866,Cc1cc2c(N3CCCN(c4ccc5nnc(C)n5n4)CC3)nccn2n1,8 +2867,Cc1cc2c(N3CCOC(C(=O)N4CCSCC4)C3)nccn2n1,5 +2868,Cc1cc2c(c(=O)[nH]1)OC(C(O)CC(C)C)O2,5 +2869,Cc1cc2c(cc1C(=O)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C,4 +2870,Cc1cc2c(cc1C)C(C(=O)O)CO2,5 +2871,Cc1cc2c(cc1C)CN(c1cccc(C(=O)N/N=C/c3ccco3)c1)C2,5 +2872,Cc1cc2c(cc1Cl)N(C(=O)Nc1ccc(Oc3cccnc3C)nc1)CC2,35 +2873,Cc1cc2c(cc1S(=O)(=O)N1CCCC1C(=O)N1CCCCCC1)OC(C)C(=O)N2,14 +2874,Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1,24 +2875,Cc1cc2cc(CNC(=O)Nc3ccc(Cl)cc3)ccc2n1C,15 +2876,Cc1cc2cc(CNS(=O)(=O)c3ccc(F)cc3)ccc2n1C,5 +2877,Cc1cc2cc(Nc3ccnc(Nc4ccc5[nH]c(C)cc5c4)n3)ccc2[nH]1,13 +2878,Cc1cc2ccccc2n1CC(=O)N[C@@H](Cc1ccccc1)C(=O)O,13 +2879,Cc1cc2n(n1)C(c1ccc3c(c1)OCO3)Nc1ccccc1-2,8 +2880,Cc1cc2ncn(S(=O)(=O)c3c(C)c(C)cc(C)c3C)c2cc1C,8 +2881,Cc1ccc(-c2cc(C(=O)N(C)Cc3n[nH]c(C)n3)[nH]n2)cc1,16 +2882,Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1,31 +2883,Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)OC(C)C)c3n2)cc1,5 +2884,Cc1ccc(-c2cc(CC(=O)Nc3ccc(Cl)cc3)no2)cc1,14 +2885,Cc1ccc(-c2cc3c4nnc(CCC(=O)N5CCN(C6CCCCC6)CC5)n4ccn3n2)cc1C,5 +2886,Cc1ccc(-c2cc3ncc(-c4ccc(Cl)cc4)c(N)n3n2)cc1,11 +2887,Cc1ccc(-c2ccc(=O)n(C(C)C(=O)N3CCCC3)n2)cc1,5 +2888,Cc1ccc(-c2ccc(C(=O)NCc3cccnc3)o2)cc1Cl,8 +2889,Cc1ccc(-c2ccc(C(=O)O)cc2)nn1,7 +2890,Cc1ccc(-c2ccc(F)cc2COc2ccc(CCC(=O)O)cc2)cc1,5 +2891,Cc1ccc(-c2ccc(N3CCN(C(=O)C4CC4)CC3)nn2)c(C)c1,8 +2892,Cc1ccc(-c2cccc(CNC(=O)Nc3cccc(N4C(=O)CNC4=O)c3)c2)cc1,13 +2893,Cc1ccc(-c2cn(-c3ccccc3)nc2N2CCOCC2)cc1,5 +2894,Cc1ccc(-c2cnc(SCC(=O)Nc3cc(F)ccc3F)o2)cc1C,5 +2895,Cc1ccc(-c2csc(NC(=O)c3ccccc3)n2)c(C)c1,13 +2896,Cc1ccc(-c2n[nH]c3c2C(c2cccc(O)c2)N(c2ccc(C(=O)O)cc2)C3=O)cc1,16 +2897,Cc1ccc(-c2nc(CCNC(=O)c3ccc(=O)n(C)c3)co2)cc1,31 +2898,Cc1ccc(-c2nc3c(N)nnc(N)c3nc2-c2ccc(C)cc2)cc1,15 +2899,Cc1ccc(-c2nc3nc4c(c(N5CCCC5)n3n2)CCC4)cc1,5 +2900,Cc1ccc(-c2ncccc2CNS(=O)(=O)c2ccc(Br)s2)cc1,13 +2901,Cc1ccc(-c2ncn(-c3ccc(Nc4nccc(-c5cccc(N6CCOCC6)c5)n4)cc3)n2)cn1,5 +2902,Cc1ccc(-c2nn3cnnc3s2)cc1NC(=O)c1cccnc1,23 +2903,Cc1ccc(-c2nnc(Cc3nc(-c4ccccn4)no3)o2)cc1F,10 +2904,Cc1ccc(-c2nnco2)cc1NC(=O)N1CCCC1,5 +2905,Cc1ccc(-c2noc(CCN3CCN(C(C)C)CC3)n2)cc1,7 +2906,Cc1ccc(-n2c(-c3ccco3)nc3ccccc3c2=O)c(C)c1,6 +2907,Cc1ccc(-n2c(C)cn(C(=O)c3ccccc3)c2=S)cc1,5 +2908,Cc1ccc(-n2cc(C(=O)N3CCN(c4ncccn4)CC3)nn2)cc1,8 +2909,Cc1ccc(-n2ccnc2)c(C(=O)O)c1,12 +2910,Cc1ccc(-n2ccnc2N2CCN(C(=O)c3cc(=O)c4ccccc4o3)CC2)cc1,6 +2911,Cc1ccc(-n2cnnn2)c(S(=O)(=O)N2CCOCC2)c1,5 +2912,Cc1ccc(-n2nc3c(=O)n(CC(=O)c4ccc(F)cc4)nc(C)c3c2C)cc1,8 +2913,Cc1ccc(-n2nnnc2CN2CCN(C(=O)C(C)(C)C)CC2)cc1,5 +2914,Cc1ccc(/C=C2\CNC/C(=C\c3ccc(C)cc3)C2=O)cc1,8 +2915,Cc1ccc(=O)n(C(C)C(=O)NCCOc2ccc(F)cc2)n1,8 +2916,Cc1ccc(=O)n(CC2CN(C(=O)Cc3ccc(Cl)cc3)C2)n1,7 +2917,Cc1ccc(=O)n(CC2CN(C(=O)c3ccc4ncsc4c3)C2)n1,8 +2918,Cc1ccc(=O)n(CC2CN(c3cnc4ccccc4n3)C2)n1,8 +2919,Cc1ccc(=O)n(CC2CN(c3ncnc4cc(C)[nH]c34)C2)n1,23 +2920,Cc1ccc(=O)n(CCNC(=O)c2cc(=O)c3ccccc3o2)n1,18 +2921,Cc1ccc(C(=O)C(C)CN2CCCCC2)cc1,5 +2922,Cc1ccc(C(=O)C(C)OC(=O)c2ccc(Br)cn2)cc1,13 +2923,Cc1ccc(C(=O)C(C)Oc2cccc(NC(=O)c3ccco3)c2)cc1,23 +2924,Cc1ccc(C(=O)COc2cccc(NC(=O)c3cccs3)c2)cc1C,28 +2925,Cc1ccc(C(=O)CSc2nc3cc(Cl)ccc3o2)cc1,5 +2926,Cc1ccc(C(=O)N2CCC(N3C(=O)CNC3=O)CC2)cc1F,5 +2927,Cc1ccc(C(=O)N2CCC(Oc3ncccc3Cl)CC2)cc1C,5 +2928,Cc1ccc(C(=O)N2CCC(n3ccnc3)CC2)n1C,8 +2929,Cc1ccc(C(=O)N2CCCn3nc(-c4ccc(F)cc4)cc3C2)cc1N1CCCC1=O,8 +2930,Cc1ccc(C(=O)N2CCN(c3ccc(C4CC4)nn3)CC2)c(C)c1,8 +2931,Cc1ccc(C(=O)N2CCN(c3nnc4ccc(C(F)(F)F)cn34)CC2)s1,8 +2932,Cc1ccc(C(=O)NC(C)C2CN(C(=O)c3ccc(C)s3)C2)nn1,5 +2933,Cc1ccc(C(=O)NCC2CN(C)CCO2)cc1Cl,8 +2934,Cc1ccc(C(=O)NCCCNC(=O)Cc2ccccc2)cn1,32 +2935,Cc1ccc(C(=O)NCCCNc2cc(=O)oc3ccccc23)cn1,29 +2936,Cc1ccc(C(=O)NCCNC(=O)Cc2ccc(Cl)cc2)cn1,23 +2937,Cc1ccc(C(=O)NCCn2ccnc2)c(-n2cnnn2)c1C,25 +2938,Cc1ccc(C(=O)N[C@H]2c3ccccc3C[C@H]2O)cn1,13 +2939,Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1ccc2nc(NCCN3CCOCC3)ncc2c1,16 +2940,Cc1ccc(C(=O)Nc2ncc(Cc3ccccc3)s2)cc1,8 +2941,Cc1ccc(C(=O)O)cc1NC(=O)C1(C#N)CCCC1,8 +2942,Cc1ccc(C(=O)O)cc1NC(=O)c1ccco1,20 +2943,Cc1ccc(C(=O)c2cn(CC3CCCCC3)c3cc4c(cc3c2=O)OCCO4)cc1,5 +2944,Cc1ccc(C(=O)c2cn(CC3CCCOC3)c3ccc(F)cc3c2=O)cc1,5 +2945,Cc1ccc(C(C)(C)C)c(OCC(=O)NCc2ccco2)c1,5 +2946,Cc1ccc(C(C)C)c(OCC(O)CN2CCC(C)CC2)c1,8 +2947,Cc1ccc(C(C)C)c(OCC(O)CNC2CCCCC2)c1,8 +2948,Cc1ccc(C(C)N(C)C(=O)c2ccc(-n3ccnc3)cc2)cc1,8 +2949,Cc1ccc(C(CNC(=O)C2CCCN(C)C2)N(C)C)cc1,8 +2950,Cc1ccc(C(F)(F)F)cc1NC(=O)N1CCC(C(=O)O)C1,10 +2951,Cc1ccc(C(O)(C(=O)NNC2CCCCC2)c2ccc(C)cc2)cc1,13 +2952,Cc1ccc(C)c(-n2c(=O)c3ccccc3n(Cc3nc(-c4cccs4)no3)c2=O)c1,5 +2953,Cc1ccc(C)c(-n2ncc(Nc3nc4c(cnn4C)c(=O)[nH]3)c2C)c1,16 +2954,Cc1ccc(C)c(CN2CCN(S(=O)(=O)C3CC3)CC2)c1,5 +2955,Cc1ccc(C)c(CNC(=O)c2c(C)sc3ccn(C)c(=O)c23)c1,5 +2956,Cc1ccc(C)c(COc2coc(CSc3nncn3C)cc2=O)c1,5 +2957,Cc1ccc(C)c(CSC2=NCCN2C(=O)c2ccco2)c1,8 +2958,Cc1ccc(C)c(CSc2ccc3nnc(-c4cccnc4)n3n2)c1,5 +2959,Cc1ccc(C)c(CSc2n[nH]c3nc(=O)c(C)c(C)n23)c1,5 +2960,Cc1ccc(C)c(N2CCN(C(=O)c3cc(C4CC4)ncn3)CC2)c1,5 +2961,Cc1ccc(C)c(N2CCN(C(=O)c3cn4ccccc4n3)CC2)c1,8 +2962,Cc1ccc(C)c(N2CCN(c3cc(-n4ccnc4)ncn3)CC2)c1,6 +2963,Cc1ccc(C)c(NC(=O)C2CC(=O)OC23CCCCC3)c1,23 +2964,Cc1ccc(C)c(NC(=O)N2CCCC(N3CCCC3)C2)c1,8 +2965,Cc1ccc(C)c(OCC(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)c1,10 +2966,Cc1ccc(C)c(OCC(=O)NC2CCCCC2NC(=O)COc2cc(C)ccc2C)c1,20 +2967,Cc1ccc(C)c(OCC(=O)NNC(=S)Nc2ccccc2)c1,18 +2968,Cc1ccc(C)c(S(=O)(=O)N2CCCC(Oc3cc(C)nc(C)n3)C2)c1,8 +2969,Cc1ccc(C)c(S(=O)(=O)N2CCn3nc4c(c3C2)CCC4)c1,8 +2970,Cc1ccc(C)c2sc(N(CCCN3CCOCC3)C(=O)c3ccc(F)cc3F)nc12,8 +2971,Cc1ccc(C)c2sc(N3CC(OC(=O)c4c(F)cccc4F)C3)nc12,5 +2972,Cc1ccc(C)c2sc(N3CC(OC(=O)c4cn(C)nn4)C3)nc12,16 +2973,Cc1ccc(C2C=NN(c3ccc(Br)cc3)C2=O)cc1,21 +2974,Cc1ccc(C2CC(C(F)(F)F)n3nc(C(=O)N(C)Cc4c(C)nn(C)c4C)cc3N2)cc1,8 +2975,Cc1ccc(C2CC(c3cccc(C)c3)n3nc(N)nc3N2)cc1,5 +2976,Cc1ccc(CC(=O)Nc2cccc(-n3ccc(C(=O)O)n3)c2)o1,71 +2977,Cc1ccc(CC(=O)Nc2nc3c(s2)C(=O)CC(C)(C)C3)c(C)c1,29 +2978,Cc1ccc(CCC(=O)NCc2ccnc(-c3cccs3)c2)cc1F,17 +2979,Cc1ccc(CN2CC(C(=O)NC3CCCCCC3)CC2=O)cc1,21 +2980,Cc1ccc(CN2CCCCC2c2nc(-c3ccncc3)no2)cc1,5 +2981,Cc1ccc(CNC(=O)C2(C)CCCN(C(=O)c3cccc(Br)c3)C2)cc1,8 +2982,Cc1ccc(CNC(=O)C2CCN(C(=O)N(C)C)CC2)s1,5 +2983,Cc1ccc(CNC(=O)COc2cc(=O)n3cccc(C)c3n2)cc1,8 +2984,Cc1ccc(CNC(=O)c2ccc(COc3ccc(F)cc3)o2)cc1,8 +2985,Cc1ccc(CNC(=O)c2nn(C)c3ccc(F)cc23)n1C,5 +2986,Cc1ccc(CNc2nnc(N3CCOCC3)c3ccccc23)cc1,8 +2987,Cc1ccc(CSC2=Nc3ccccc3C3=NC(CC(=O)NCc4cccs4)C(=O)N23)c(C)c1,13 +2988,Cc1ccc(CSCCNC(=O)CN2C(=O)c3cccc4cccc2c34)cc1,5 +2989,Cc1ccc(CSc2nc3cc(-c4ccc(F)cc4)sc3c(=O)n2N)cc1,5 +2990,Cc1ccc(Cc2noc(CN3CCCCC3c3nc(C)no3)n2)cc1,8 +2991,Cc1ccc(Cl)c2c1NC(=O)C2(O)CC(=O)c1ccco1,9 +2992,Cc1ccc(Cl)cc1N1CCN(C(=O)N2CCCC2)CC1,8 +2993,Cc1ccc(Cl)cc1NC(=O)CN(C)S(=O)(=O)c1c[nH]c(C(=O)N2CCCC2)c1,10 +2994,Cc1ccc(Cl)cc1NC(=O)Cn1cnc2nc(N3CCCCC3)sc2c1=O,10 +2995,Cc1ccc(Cl)cc1S(=O)(=O)N1CCC(n2ccnn2)C1,8 +2996,Cc1ccc(Cn2nc(Br)nc2Sc2ccccc2N)cc1,8 +2997,Cc1ccc(F)c(NC(=O)Nc2ccc(-c3cccc4[nH]nc(N)c34)cc2)c1,18 +2998,Cc1ccc(N(C(=O)Nc2ccccc2)C2=NCCC2)cc1Cl,5 +2999,Cc1ccc(N(C)C(=O)c2cnn(-c3ccccc3)c2C)c(C)c1,8 +3000,Cc1ccc(N(C)S(=O)(=O)c2cc(-c3[nH]ncc3C(=O)N3CCCCC3)oc2C)cc1,25 +3001,Cc1ccc(N(Cc2ccc(C(=O)NCc3ccco3)cc2)S(C)(=O)=O)cc1C,18 +3002,Cc1ccc(N2C(=O)C3N=NN(Cc4ccc(Cl)cc4)C3C2=O)cc1C,5 +3003,Cc1ccc(N2C(=O)CC(NC3CCCC(C)C3C)C2=O)cc1,8 +3004,Cc1ccc(N2CC(C(=O)Nc3nccs3)CC2=O)c(C)c1,15 +3005,Cc1ccc(N2CC(N(C)C(=O)c3ccc(C#N)cc3)C2)nn1,8 +3006,Cc1ccc(N2CC(c3nc(-c4cccs4)no3)CC2=O)cc1F,5 +3007,Cc1ccc(N2CC3CN(C(=O)CSC4CCCC4)CC3C2)nn1,8 +3008,Cc1ccc(N2CC3CN(c4nc5ccccc5s4)CC3C2)nn1,6 +3009,Cc1ccc(N2CCCS2(=O)=O)cc1NS(=O)(=O)c1ccc(F)cc1C,8 +3010,Cc1ccc(N2CCN(C(=O)N(C)c3ccccc3)CC2)cc1Cl,8 +3011,Cc1ccc(NC(=O)C(C)n2nc(C(F)(F)F)ccc2=O)nc1,8 +3012,Cc1ccc(NC(=O)C2CC2c2ccc(Cl)cc2)cc1C(N)=O,15 +3013,Cc1ccc(NC(=O)CCC(=O)N/N=C/c2cccs2)cc1C,23 +3014,Cc1ccc(NC(=O)CCCOc2ccc(Cl)cc2Cl)nc1,8 +3015,Cc1ccc(NC(=O)CCc2c(C)[nH]c(=O)n(C)c2=O)cc1F,21 +3016,Cc1ccc(NC(=O)COc2ccc(Cl)cc2)cc1N1CCCCC1=O,21 +3017,Cc1ccc(NC(=O)Cn2nc(C(F)(F)F)n(C)c2=O)cc1Cl,18 +3018,Cc1ccc(NC(=O)N(Cc2cccs2)C2CCOCC2)cc1C,8 +3019,Cc1ccc(NC(=O)N2CCN(C(=O)c3ccoc3C(F)(F)F)CC2)cc1,22 +3020,Cc1ccc(NC(=O)NCC2CCCN2C2CCCCC2)c(C)n1,18 +3021,Cc1ccc(NC(=O)NCCC(CCO)c2cccs2)cc1C,16 +3022,Cc1ccc(NC(=O)NCCCn2ncccc2=O)c(C)c1,13 +3023,Cc1ccc(NC(=O)NCc2nc3c(s2)COCC3)c(N(C)C)n1,18 +3024,Cc1ccc(NC(=O)Nc2cccn3nc(C4CC4)nc23)cc1,11 +3025,Cc1ccc(NC(=O)c2cc(N3CCCC3)ncn2)cc1F,8 +3026,Cc1ccc(NC(=O)c2cc3c(nn2)CCOC3)c(Cl)c1,5 +3027,Cc1ccc(NC(=O)c2ccc(CN3CCNCC3)cc2)cc1Nc1nccc(-c2cccnc2)n1,15 +3028,Cc1ccc(NC(=O)c2ccc(S(=O)(=O)C(C)C)cc2)c(C(=O)c2ccccc2)c1,13 +3029,Cc1ccc(NC(=S)NC(=O)C2CCCCC2)cc1Cl,8 +3030,Cc1ccc(NCCNC(=O)C(C)(C)Oc2ccc(Cl)cc2)nn1,23 +3031,Cc1ccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)O)c2)cc1C,5 +3032,Cc1ccc(OC(=O)CCC(=O)NC(C)c2ccccc2)cc1,8 +3033,Cc1ccc(OC(C)C(=O)Nc2ccc3ccccc3c2)c(C)c1,5 +3034,Cc1ccc(OC2CCCN(S(=O)(=O)c3cccs3)C2)nn1,8 +3035,Cc1ccc(OC2CCN(C(=O)Cc3noc4ccccc34)C2)nn1,5 +3036,Cc1ccc(OCC(=O)NCCNC(=O)c2ccco2)cc1,17 +3037,Cc1ccc(OCC2CCN(S(=O)(=O)Cc3cccc(C(F)(F)F)c3)C2)nn1,8 +3038,Cc1ccc(OCCCC(=O)N2CCCc3ccc(C(N)=O)nc32)cc1C,11 +3039,Cc1ccc(OCCCSc2nc(=O)c3c([nH]2)CCC3)cc1,10 +3040,Cc1ccc(OCCNC(=O)CCc2ccccc2F)cc1,8 +3041,Cc1ccc(OCCNC(=O)c2cccc3ccccc23)cc1C,8 +3042,Cc1ccc(OCc2ccc(C(=O)Nc3ccc(F)cc3)o2)cc1C,17 +3043,Cc1ccc(OCc2nn3c(-c4ccoc4C)nnc3s2)cc1C,8 +3044,Cc1ccc(S(=O)(=O)CCC(=O)Nc2ccc(Cl)cc2)cc1,23 +3045,Cc1ccc(S(=O)(=O)CCC(=O)Nc2ncn(Cc3cccc(F)c3)n2)cc1,25 +3046,Cc1ccc(S(=O)(=O)Cc2noc(C(C)C)n2)cc1C,8 +3047,Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCc3ccco3)cc2)cc1,13 +3048,Cc1ccc(S(=O)(=O)N(CC(O)COc2ccccc2)c2ccc(F)cc2)cc1,8 +3049,Cc1ccc(S(=O)(=O)N/N=C(\c2ccccc2)C2CC2)cc1,13 +3050,Cc1ccc(S(=O)(=O)N2CC3CCN(C)CC3C2)c(C)c1,7 +3051,Cc1ccc(S(=O)(=O)N2CCC(c3nccn3C)C2)cc1N(C)C,5 +3052,Cc1ccc(S(=O)(=O)N2CCCC(Oc3ncccn3)C2)s1,13 +3053,Cc1ccc(S(=O)(=O)N2CCN(c3nc(C)nc4sc5c(c34)CCCC5)CC2)cc1,6 +3054,Cc1ccc(S(=O)(=O)NC2CC(Cn3cccn3)C2)cc1N(C)C,21 +3055,Cc1ccc(S(=O)(=O)NCC(c2cccc3ccccc23)N2CCOCC2)cc1C,13 +3056,Cc1ccc(S(=O)(=O)Nc2cc(C(C)C)on2)c(C)c1,15 +3057,Cc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1N,6 +3058,Cc1ccc(S(C)(=O)=O)cc1C(=O)N1CCCCC1Cc1ccccc1,8 +3059,Cc1ccc(SCCC(=O)N2CCC(C(N)=O)CC2)cc1,11 +3060,Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnc2ccc(Br)cn12,5 +3061,Cc1ccc2[nH]c(N)nc(=O)c2c1Sc1ccncc1,13 +3062,Cc1ccc2c(C(=O)N3CCCCCC3)cc(NC(=O)C3CCC3)cc2n1,17 +3063,Cc1ccc2c(Cl)c(C)c(-n3nc(C)c(C#N)c3N)nc2n1,10 +3064,Cc1ccc2c(NC(=O)Cc3ccc(Cl)cc3)cccc2n1,22 +3065,Cc1ccc2c(Nc3ccc(O)cc3)c(C(=O)OC(C)C)cnc2n1,16 +3066,Cc1ccc2c(c1)-c1cc(C)nn1C(c1c(F)cccc1Cl)N2,8 +3067,Cc1ccc2c(c1)C1CN(C)CCC1N2C(=O)Cc1ccc(Cl)cc1,8 +3068,Cc1ccc2c(c1)N=C1C(CC(=O)N1Cc1ccccc1)S2,8 +3069,Cc1ccc2c(c1)c(=O)c(C(=O)c1ccccc1)cn2Cc1ccccc1F,8 +3070,Cc1ccc2c(c1)sc(-c1ccc(N(C)C)cc1)[n+]2C,6 +3071,Cc1ccc2cc(-c3nc4ccccc4cc3C(=O)O)oc2c1,13 +3072,Cc1ccc2cc(S(=O)(=O)NCCn3nc(C)c(Cl)c3C)ccc2c1,21 +3073,Cc1ccc2cc(S(=O)(=O)n3ccnc3C(C)C)ccc2c1,4 +3074,Cc1ccc2cccc(NC(=O)COc3ccccc3Cl)c2n1,5 +3075,Cc1ccc2nc(C(=O)N3CCN(c4ccccc4C)CC3)cn2c1,5 +3076,Cc1ccc2nc(C)c(C(=O)N(C)Cc3ccc(F)cc3)n2c1,6 +3077,Cc1ccc2nc(C)c(C(=O)N/N=C/c3cccnc3)cc2c1,33 +3078,Cc1ccc2nc(NC(=O)C3CC3c3ccccc3)sc2c1,13 +3079,Cc1ccc2ncc(C(=O)N3CCc4ccccc4C3)c(=O)n2c1,9 +3080,Cc1ccc2ncnc(N3CCN(CC(C)(C)O)CC3C)c2c1,8 +3081,Cc1ccc2onc(CC(=O)Nc3ccc4ccccc4c3)c2c1,23 +3082,Cc1ccc2sc(-c3ccc(NC(=O)C4CC4)cc3)nc2c1,14 +3083,Cc1cccc(-c2noc(C3CCCN3C(=O)COc3ccc(Cl)cc3C)n2)c1,8 +3084,Cc1cccc(-c2noc(C3CCCN3C(=O)NCC3CCCO3)n2)c1,5 +3085,Cc1cccc(-c2noc(CC3CCN(C(=O)OCCF)CC3)n2)n1,8 +3086,Cc1cccc(-n2ncc3c(NCc4cccnc4)ncnc32)c1,17 +3087,Cc1cccc(-n2ncc3c2ncn2c(-c4ccco4)nnc32)c1,10 +3088,Cc1cccc(C#Cc2ccccc2)n1,6 +3089,Cc1cccc(C(=O)N2CCCC(c3n[nH]c(C4CC4)n3)C2)c1F,13 +3090,Cc1cccc(C(=O)N[C@@H]2Cc3ccccc3[C@H]2N)n1,5 +3091,Cc1cccc(C(=O)Nc2ccc(C(=O)c3ccncc3)cc2)c1,12 +3092,Cc1cccc(C(=O)Nc2ccc(NCc3cccnc3)cc2)c1,13 +3093,Cc1cccc(C(=O)O)c1NC(=O)c1ccco1,25 +3094,Cc1cccc(C(CNC(=O)C2C3CCCC32)N2CCOCC2)c1,8 +3095,Cc1cccc(C)c1-n1nnnc1SCC(=O)N1CCOCC1,5 +3096,Cc1cccc(C)c1CNc1cc(C(=O)NCCO)cn2c(C)c(C)nc12,23 +3097,Cc1cccc(C)c1NC(=O)CC1CSc2nccc(=O)n21,10 +3098,Cc1cccc(C)c1NC(=O)CSc1ncnc2nc[nH]c12,13 +3099,Cc1cccc(CC(=O)N2CCC(Oc3ncccc3Br)C2)c1,8 +3100,Cc1cccc(CC(=O)N2CCN(CC(O)c3cccs3)CC2)c1,13 +3101,Cc1cccc(CCC(=O)N2CCC(Oc3ncccn3)C2)c1,11 +3102,Cc1cccc(CCN2CCN(C(=O)CN3CCOCC3)CC2)n1,8 +3103,Cc1cccc(CN2CC(Oc3ccnc(C(F)(F)F)c3)C2)n1,8 +3104,Cc1cccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc(-c4cc(C)[nH]n4)o3)CC2)c1,16 +3105,Cc1cccc(COc2cc(C)cc3oc(=O)c4c(c23)CCC4)c1,10 +3106,Cc1cccc(COc2ccc(CNn3nnnc3N)cc2)c1,9 +3107,Cc1cccc(COc2ccccc2CN(CC[C@H](N)C(=O)O)Cc2ccccc2OCc2cccc(C)c2)c1,13 +3108,Cc1cccc(CSc2nc3ccccc3c(=O)n2Cc2ccc(C(=O)NC3CC3)cc2)c1,8 +3109,Cc1cccc(CSc2nnc3sc4ccccc4n23)c1,5 +3110,Cc1cccc(F)c1C(=O)Nc1cnc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1,5 +3111,Cc1cccc(N2CCN(C(=O)C3CC(=O)N(c4cccc(NC(=O)C(C)C)c4)C3)CC2)c1,23 +3112,Cc1cccc(N2CCN(C(=O)C3CCc4cncn4C3)CC2)c1C,7 +3113,Cc1cccc(N2CCN(C(=O)NC3CCCCC3)CC2)c1,5 +3114,Cc1cccc(N2CCN(C(=O)c3cn4c(n3)CCCC4)CC2)c1C,8 +3115,Cc1cccc(N2CCN(CC3CC(=O)N(C)C3)CC2)c1C,7 +3116,Cc1cccc(N2CCN(CCc3ccc4ccccc4n3)CC2)c1,8 +3117,Cc1cccc(N2CCN(c3nccn4c(C)nnc34)CC2)c1C,8 +3118,Cc1cccc(N2CCN(c3ncnc4c3CCC4)CC2)c1C,6 +3119,Cc1cccc(N2CN(CCc3ccccc3)CNC2=S)c1C,5 +3120,Cc1cccc(NC(=O)C2CCCN(Cc3cscn3)C2)n1,8 +3121,Cc1cccc(NC(=O)C2CCN(c3ccc(C4CC4)nn3)CC2)c1,18 +3122,Cc1cccc(NC(=O)CN2C(=O)C3C4C=CC(C5CC45)C3C2=O)c1,18 +3123,Cc1cccc(NC(=O)Cn2cnc3c(c2=O)CCCC3)c1C,8 +3124,Cc1cccc(NC(=O)N(C2=NCCC2)c2cccc(F)c2)c1,16 +3125,Cc1cccc(NC(=O)NCCn2nc(-c3ccco3)ccc2=O)c1,21 +3126,Cc1cccc(NC(=O)c2[nH]c(C)c(S(=O)(=O)N3CCCC3)c2C)c1C,18 +3127,Cc1cccc(NC(=O)c2ccc(C(=O)c3ccccc3)o2)c1,13 +3128,Cc1cccc(NC(=S)NNC(=O)c2ccc3c(c2)OCO3)c1,13 +3129,Cc1cccc(NC2=NC(=S)N(CC#N)C23CCCCC3)c1,16 +3130,Cc1cccc(NS(=O)(=O)c2cccs2)c1NS(=O)(=O)c1cccs1,13 +3131,Cc1cccc(OC2CCN(C(=O)Cc3cccs3)CC2)n1,8 +3132,Cc1cccc(OCC(=O)N2CCCC(OCc3nc(C)no3)C2)c1,8 +3133,Cc1cccc(OCC(=O)NNC(=S)NCc2ccccc2)c1,18 +3134,Cc1cccc(OCC(=O)Nc2nc3c(s2)CCC(C)C3)c1,5 +3135,Cc1cccc(Oc2cnc(=O)[nH]c2)c1,5 +3136,Cc1cccc(S(=O)(=O)NCCCc2cnc3cc(C)nn3c2)c1,13 +3137,Cc1cccc(S(=O)(=O)Nc2ccc(C(=O)O)c(F)c2)c1,8 +3138,Cc1cccc2c1ccn2CC(=O)N[C@H](CCCNC(N)=O)C(=O)O,10 +3139,Cc1cccc2nnc(N3CCN(C(=O)c4ccc(C(F)(F)F)s4)CC3)n12,5 +3140,Cc1cccc2sc(N3CCCCC3c3cnn(C)c3)nc12,16 +3141,Cc1cccc2sc(N3CCN(c4ncc(Cl)cn4)CC3)nc12,5 +3142,Cc1ccccc1-c1cc(C(=O)O)[nH]n1,19 +3143,Cc1ccccc1-c1ccc(N2CCC(C(=O)NC3CC3)CC2)nn1,12 +3144,Cc1ccccc1-c1cccc(COc2ccc(OCC(=O)O)c(F)c2)c1,5 +3145,Cc1ccccc1-c1nc(C(=O)N2CCOCC(C)C2)cs1,8 +3146,Cc1ccccc1-c1nnc(NC(=O)Cc2ccc(F)cc2)s1,13 +3147,Cc1ccccc1-n1c(SCC(=O)Nc2ccccc2)nc2nc3c(cc2c1=O)CCCC3,8 +3148,Cc1ccccc1-n1cc(C(=O)O)cn1,8 +3149,Cc1ccccc1C(=O)NC(C)C(c1cccs1)N1CCOCC1,8 +3150,Cc1ccccc1C(=O)NC1CCN(c2ccnc(C(C)C)n2)CC1,8 +3151,Cc1ccccc1C(=O)NCCc1cnc(-c2ccccc2)nc1,8 +3152,Cc1ccccc1C(=O)NNC(=O)Nc1ccc(Cl)cc1,18 +3153,Cc1ccccc1C(=O)Nc1ccc(C(=O)NNC(=O)C2CC2)cc1,13 +3154,Cc1ccccc1C1(C(=O)O)CC1,5 +3155,Cc1ccccc1CC(=O)N1CC(n2nc(-c3ccccc3)ccc2=O)C1,8 +3156,Cc1ccccc1CC(=O)N1CCC(c2noc(-c3ccco3)n2)C1,8 +3157,Cc1ccccc1CC(=O)Nc1sc2c(c1C(N)=O)CCC2,2 +3158,Cc1ccccc1CCC(=O)NCc1ccc(-c2cnn(C)c2)nc1,7 +3159,Cc1ccccc1CCC(=O)NCc1cncc(-c2ccnn2C)c1,10 +3160,Cc1ccccc1CNC(=O)C1(C)CCCN(C(=O)c2ccccc2Br)C1,13 +3161,Cc1ccccc1CSc1nnc(Cc2ccc(Cl)cc2)n1N,8 +3162,Cc1ccccc1N1CCN(C(=O)Nc2ccc(F)c(Cl)c2)CC1,10 +3163,Cc1ccccc1N1CCN(S(=O)(=O)c2cc3n(c2)CCCN(C)C3=O)CC1,10 +3164,Cc1ccccc1N1CCn2c1nc1c2c(=O)n(CC(=O)O)c(=O)n1C,8 +3165,Cc1ccccc1NC(=O)CCC(=O)c1ccc(C(C)(C)C)cc1,8 +3166,Cc1ccccc1NC(=O)CN1CCCC1CC(C)O,8 +3167,Cc1ccccc1NC(=O)CSc1n[nH]c(-c2ccc(Cl)cc2)n1,13 +3168,Cc1ccccc1NC(=O)CSc1nnc(-c2ccco2)o1,5 +3169,Cc1ccccc1NC(=O)N(CCc1cccs1)Cc1ccco1,8 +3170,Cc1ccccc1NC(=O)Nc1cnc(N(C)C)nc1N(C)C,31 +3171,Cc1ccccc1NC(=O)c1nnn2c1c(=O)[nH]c1cc(F)ccc12,13 +3172,Cc1ccccc1Nc1nccc(C2CCCN(C(=O)C3CCC3)C2)n1,8 +3173,Cc1ccccc1OCC(=O)N1CCCC(COCc2ccccc2)C1,5 +3174,Cc1ccccc1OCC(=O)NCC1(c2ccsc2)CCOCC1,5 +3175,Cc1ccccc1OCC(=O)NCCCNC(=O)c1ccco1,23 +3176,Cc1cccn2c(=O)nc(SCC(=O)N(C)c3ccccc3)nc12,5 +3177,Cc1cccnc1NC(=O)CC1CSc2nc(C(C)C)cc(=O)n21,8 +3178,Cc1cccnc1OCC1CCN(C(=O)CN2C(=O)CCC2=O)CC1,5 +3179,Cc1cccnc1OCC1CCN(C(=O)c2ccccc2Cl)CC1,8 +3180,Cc1cccnc1OCC1CCN(c2ncnc3ccccc23)CC1,8 +3181,Cc1ccn(-c2ccc(C(=O)O)cc2)n1,5 +3182,Cc1ccn(-c2cccc(C(=O)O)c2)n1,13 +3183,Cc1ccn(-c2ccccc2C(=O)O)n1,22 +3184,Cc1ccn(C(=O)c2ccc(NC(=O)C3CCCCC3)cc2)n1,10 +3185,Cc1ccn(C(C)(C)C(=O)O)n1,8 +3186,Cc1ccn(C(C)CC(=O)O)n1,14 +3187,Cc1ccn(CC(C)(O)C(=O)N2CCC(c3ccc(Br)cc3)CC2)c(=O)c1,5 +3188,Cc1ccn(CC(C)C(=O)O)n1,13 +3189,Cc1ccn2c(C(=O)N/N=C/c3cn(-c4ccccc4)nc3-c3cccs3)c(C)nc2c1,13 +3190,Cc1ccn2cc(C(=O)NCCN(C)C3CCCCC3)nc2c1,8 +3191,Cc1ccn2cc(C(=O)NCCN3CCc4ccccc4C3)nc2c1,8 +3192,Cc1ccnc(CN2CCC(c3nc(-c4ccccc4)n[nH]3)CC2)n1,8 +3193,Cc1ccnc(N2CCN(c3nnc(C4CC4)s3)CC2)n1,8 +3194,Cc1ccnc(NC(=O)c2sc3nc(-c4ccccc4)cn3c2C)c1,8 +3195,Cc1ccnc(NC(=S)NC(=O)c2cc(I)ccc2Cl)c1,13 +3196,Cc1ccnc(Nc2nc(-c3cn[nH]c3)c(C)s2)n1,5 +3197,Cc1ccnc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)c1,13 +3198,Cc1ccncc1NC(=O)Cc1cc(Cl)c2c(c1)OCCO2,10 +3199,Cc1ccnn1-c1ccc(C(=O)O)cc1,8 +3200,Cc1ccnn1C(C)C(=O)O,8 +3201,Cc1ccsc1/C=N/NC(=O)c1cc(C(C)C)cc(C(C)C)c1O,9 +3202,Cc1ccsc1S(=O)(=O)NC(=O)C(F)(F)C1CCOCC1,7 +3203,Cc1cn(-c2ccc(F)cc2)nc1C(=O)O,13 +3204,Cc1cn(-c2ccc(NC(=O)Nc3ccccc3C)cc2)nn1,20 +3205,Cc1cn(-c2ccccc2)nc1C(=O)O,17 +3206,Cc1cn([C@@H]2O[C@H](CO)[C@@H](N=[N+]=[N-])[C@H]2O)c(=O)nc1N,5 +3207,Cc1cn([C@H]2O[C@@H](CO)[C@H](O)[C@H]2F)c(=O)[nH]c1=O,10 +3208,Cc1cn2c(=O)cc(CNC(CO)c3ccccc3C)nc2s1,8 +3209,Cc1cn2c(S(=O)(=O)N3CCCCC3)c(C(C)C)nc2s1,6 +3210,Cc1cn2c(S(=O)(=O)NC3CCCCC3)c(C(C)C)nc2s1,13 +3211,Cc1cn2c(n1)C(C)CC(C(=O)O)C2,16 +3212,Cc1cn2c3c(=O)[nH]c(=O)n(C)c3nc2n1CC1CCCO1,13 +3213,Cc1cn2c3c(=O)[nH]c(=O)n(C)c3nc2n1CCN1CCC(Cc2ccccc2)CC1,5 +3214,Cc1cn2nc(C(=O)NCc3ccccc3Cl)ccc2n1,8 +3215,Cc1cn2nc(OCC3CCN(C(=O)NCC4CCCO4)CC3)ccc2n1,5 +3216,Cc1cn2nc(OCC3CCN(c4nccc(C#N)n4)CC3)ccc2n1,8 +3217,Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1CC[C@H](N)C1,8 +3218,Cc1cnc(-c2ccc(OC(F)(F)F)cc2)n1Cc1ccccc1OCCC[C@@H](C)CC(=O)O,21 +3219,Cc1cnc(=O)[nH]c1N,5 +3220,Cc1cnc(C(=O)N2CCN(C(=O)C3CCCO3)CC2)c(F)c1,8 +3221,Cc1cnc(C(=O)Nc2cccc(-c3nc(C)c(C)[nH]3)c2)cn1,18 +3222,Cc1cnc(C(C)NC(=O)[C@H]2CCCC(=O)N2)s1,10 +3223,Cc1cnc(C)c(N2CC(c3nc(-c4ccccc4)no3)C2)n1,13 +3224,Cc1cnc(C2CCN(C(=O)c3cn(CC(F)(F)F)nc3C)CC2)s1,8 +3225,Cc1cnc(N(C)C2CCCN(C(=O)CCc3ccccc3Br)C2)nc1,5 +3226,Cc1cnc(N(C)C2CCCN(c3cc(C4CCC4)ncn3)C2)nc1,8 +3227,Cc1cnc(N(C)C2CCCN(c3ncnc4c3ccn4C)C2)nc1,8 +3228,Cc1cnc(N2CCC(COc3ccc4nccn4n3)CC2)nc1,5 +3229,Cc1cnc(N2CCN(c3cc(C)nc(C(C)C)n3)CC2)nc1,8 +3230,Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1,29 +3231,Cc1cnc(NC(=O)Nc2cc(Br)c(C)cc2OC[C@@H]2CNCCO2)cn1,11 +3232,Cc1cnc(NC[C@H]2CC(=O)N(C(C)(C)C)[C@@H]2c2cnn(C)c2)nc1,8 +3233,Cc1cnc(OC2CCN(S(=O)(=O)c3c(C)cc(C)cc3C)CC2)nc1,5 +3234,Cc1cnc(OCC23CCCC2CN(C(=O)C2CCCCO2)C3)nc1,10 +3235,Cc1cnc(OCC23CCCC2CN(C(=O)c2ccc(-n4nc(C)cc4C)nn2)C3)nc1,5 +3236,Cc1cnc(OCC23CCCC2CN(C(=O)c2ccc(=O)n(C(C)C)n2)C3)nc1,8 +3237,Cc1cnc(OCC23CCCC2CN(C(=O)c2ccncc2F)C3)nc1,8 +3238,Cc1cnc(OCC2CCCN(c3ccnc4ccccc34)C2)nc1,8 +3239,Cc1cnc2c(c1)N(C(=O)CC(C)NC(=O)C1CCCCC1)CCO2,13 +3240,Cc1cnc2c(c1SCc1ccccc1F)c(=O)n(C)c(=O)n2C,8 +3241,Cc1cncc(C(=O)N[C@@H]2Cc3ccccc3[C@H]2N)c1,7 +3242,Cc1cncc(C(=O)Nc2nc(-c3ccc(F)cc3F)cs2)n1,10 +3243,Cc1cncc(CN2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)c1,8 +3244,Cc1cncc2cccc(S(=O)(=O)N3CCCNC[C@@H]3C)c12,5 +3245,Cc1cnccc1CCNC(=O)Nc1cccc(-c2n[nH]c3c2COCC3)c1,15 +3246,Cc1cnccc1OCC1CCN(C(=O)OC(C)(C)C)CC1,8 +3247,Cc1cncnc1N1CCN(c2cccc3[nH]c(=O)[nH]c23)CC1,8 +3248,Cc1cnn(-c2cc(NCc3ccc(Br)cc3)ncn2)c1,8 +3249,Cc1cnn(-c2ccc(C(=O)O)cc2)c1,13 +3250,Cc1cnn(C(C)C(=O)O)c1,11 +3251,Cc1cnn(C)c1S(=O)(=O)NC(C)c1cc(F)c(Cl)cc1Cl,13 +3252,Cc1cnn(C2CC3CCC(C2)N3CC2CCS(=O)(=O)CC2)c1,16 +3253,Cc1cnn(C2CC3CCC(C2)N3Cc2csc(C)n2)c1,8 +3254,Cc1cnn(C2CCN(C(=O)NCC3(c4cccc(Br)c4)CC3)C2)c1,8 +3255,Cc1cnn(CC2CN(C(=O)c3ccccc3C(F)(F)F)C2)c1,8 +3256,Cc1cnn(CC2CN(S(=O)(=O)CCc3ccccc3)C2)c1,8 +3257,Cc1csc(-c2cccc(C(=O)NC3CCC(=O)NC3=O)c2)n1,10 +3258,Cc1csc(C(=O)N2CCC(Nc3cc(C)ncn3)CC2)c1,21 +3259,Cc1csc(C(=O)N2CCN(c3ncc(F)cn3)C(=O)C2)c1,8 +3260,Cc1csc(C(=O)NCC(O)c2cn(C)c3ccccc23)c1,21 +3261,Cc1csc(C(=O)NCC(c2ccco2)n2nc(C)cc2C)c1,8 +3262,Cc1csc(C(=O)NCC2(O)CCC(F)(F)CC2)c1,28 +3263,Cc1csc(C(=O)NCC2CCN(C(=O)N(C)C)CC2)c1,15 +3264,Cc1csc(C(=O)NCCn2ccn3nc(-c4ccco4)cc23)c1,15 +3265,Cc1csc(C(=O)NCCn2nc(C)c(-c3ccco3)c2C)c1,8 +3266,Cc1csc(C(C)NC(=O)N2CCN(c3ccc(C#N)cn3)CC2)n1,18 +3267,Cc1csc(C(C)NC(=O)c2occc2C(C)C)n1,8 +3268,Cc1csc(CCNC(=O)c2sc(Cl)nc2-c2ccccc2)n1,5 +3269,Cc1csc(NC(=O)CSc2nnc(-c3ccco3)o2)n1,16 +3270,Cc1csc(NC(=O)c2cn(Cc3cccc(F)c3)nc2OCc2cccc(F)c2)n1,21 +3271,Cc1csc(Nc2ccc(NC(=O)c3ccn(C)n3)cc2)n1,8 +3272,Cc1csc2c(C(=O)O)ncnc12,13 +3273,Cc1n[nH]c(C)c1C(C)C(=O)O,8 +3274,Cc1n[nH]c(C)c1C1CCCN1c1ncnc2c1ncn2C(CO)CO,19 +3275,Cc1n[nH]c(C)c1CC(=O)O,8 +3276,Cc1n[nH]c(C)c1CCC(=O)O,8 +3277,Cc1n[nH]c(C)c1NC(=O)CC(c1ccsc1)n1cccc1,21 +3278,Cc1n[nH]c(C)c1NC(=O)CN1CCCC1c1cccc(Br)c1,5 +3279,Cc1n[nH]c(C)c1S(=O)(=O)N1CCOc2ccc(Cl)cc21,13 +3280,Cc1n[nH]c(SCC(=O)Nc2ccc(Cl)cn2)nc1=O,16 +3281,Cc1n[nH]c(SCC(=O)Nc2ccc3ccccc3c2)nc1=O,26 +3282,Cc1nc(-c2cc(S(=O)(=O)NCC(=O)NCc3ccccc3Cl)c(C)s2)no1,21 +3283,Cc1nc(-c2ccc(-c3noc(C(C)NC(=O)c4ccco4)n3)cc2)cs1,5 +3284,Cc1nc(-c2ccc(C(=O)Nc3ccccc3F)cc2)cs1,8 +3285,Cc1nc(-c2ccc(S(=O)(=O)N3CCC(COc4ccc(F)cn4)C3)cc2)co1,8 +3286,Cc1nc(-c2ccc3c(c2)CCN3C(=O)c2ccc(F)cc2)cs1,8 +3287,Cc1nc(-c2cccc(NC(=O)c3cc(C)c(F)cn3)c2)cs1,5 +3288,Cc1nc(-c2cccc(NC(=O)c3cn(C4CCNCC4)nn3)c2)oc1C,5 +3289,Cc1nc(-c2cccc(NC(=O)c3sc(C)nc3C)c2)n[nH]1,26 +3290,Cc1nc(-c2cccc(NCc3ccccc3)c2)[nH]c1C,18 +3291,Cc1nc(-c2ccccc2)sc1CNC(=O)c1cccc(Br)c1,20 +3292,Cc1nc(-c2ccccc2NC(=O)N2CCCCCC2)no1,8 +3293,Cc1nc(-c2ccco2)sc1CNC(=O)NCc1ccc(F)cc1,15 +3294,Cc1nc(-c2cccs2)ccc1C(=O)NC1CCC(=O)NC1=O,13 +3295,Cc1nc(-c2cnc(-c3ccc(Br)cc3F)[nH]2)n(C(C)C)n1,16 +3296,Cc1nc(-c2cnccn2)nc2c1CCC(=O)N2Cc1ccccc1F,8 +3297,Cc1nc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1cccc(N2CCC(S(C)(=O)=O)CC2)c1,11 +3298,Cc1nc(-c2ncccn2)sc1C(=O)OC(C)c1ccncc1,8 +3299,Cc1nc(-n2c(C)ccc2C)nc(NC2CCC(O)CC2)c1Br,8 +3300,Cc1nc(-n2cccc2)sc1C(=O)N1CC(Nc2ncccn2)C1,8 +3301,Cc1nc(C(=O)N2CCC3CN(c4ccccn4)CC32)cs1,8 +3302,Cc1nc(C(=O)N2CCN(c3ccccn3)CC2)ccc1F,8 +3303,Cc1nc(C(=O)NC2CCS(=O)(=O)C2)cc(C(F)(F)F)n1,13 +3304,Cc1nc(C(=O)Nc2ccc3ncn(C4CC4)c(=O)c3c2)c(C)s1,21 +3305,Cc1nc(C(C)(C)C)sc1C(=O)N(C)Cc1cnc(C(C)C)nc1,8 +3306,Cc1nc(C(C)(C)NC(=O)c2c(C)nn(C)c2C)sc1C,8 +3307,Cc1nc(C(C)C)[nH]c(=O)c1C(=O)NC1C2CCCC1CC(N)C2,11 +3308,Cc1nc(C)c(-c2ccc(C3CCC(CC(=O)O)CC3)cc2)nc1C(N)=O,10 +3309,Cc1nc(C)c(Br)c(NCCc2ccn[nH]2)n1,8 +3310,Cc1nc(C)c(C(=O)N2CCCC(COc3ncc(Br)cn3)C2)s1,8 +3311,Cc1nc(C)c(C(=O)N2CCc3nc4ccccn4c(=O)c3C2)s1,8 +3312,Cc1nc(C)c(C(=O)NC2CCC(Oc3ccccn3)CC2)s1,8 +3313,Cc1nc(C)c(C(=O)NCCNc2cc(-n3cccc3)ncn2)s1,29 +3314,Cc1nc(C)c(C(C)N(C)S(=O)(=O)N2CCCCC2)s1,8 +3315,Cc1nc(C)c(C)c(OCC2CCN(Cc3csc(C)n3)CC2)n1,8 +3316,Cc1nc(C)c(CCNCc2cn3ccc(Br)cc3n2)s1,8 +3317,Cc1nc(C)c(CCNS(=O)(=O)c2cc(C)c(C)cc2C)s1,8 +3318,Cc1nc(C)c(CN2C3CCC2CC(n2cc(Cl)cn2)C3)s1,8 +3319,Cc1nc(C)c(CN2CCCC(NS(=O)(=O)C3CC3)C2)s1,5 +3320,Cc1nc(C)c(F)c(OCC2CCN(c3cc(C#N)ccn3)CC2)n1,5 +3321,Cc1nc(C2CCCN(Cc3nc(C(=O)O)cs3)C2)sc1C,8 +3322,Cc1nc(C2CCCN2CC(=O)NC2C3CC4CC(C3)CC2C4)no1,8 +3323,Cc1nc(C2CCN(C(=O)Nc3ccc(C(=O)N(C)C)cc3)C2)no1,8 +3324,Cc1nc(C2CCN(C(=O)Nc3cnn(CCN(C)C)c3)C2)no1,8 +3325,Cc1nc(C2CCN(C(=O)c3cc(F)cc4cccnc34)CC2)c2n1CCNC2,8 +3326,Cc1nc(C2CN(C(=O)Cc3c[nH]c4ccc(Cl)cc34)CCO2)no1,10 +3327,Cc1nc(CN2CC(Cn3cc(Br)cn3)C2)cs1,5 +3328,Cc1nc(CN2CC(Cn3cc(Br)cn3)C2)no1,8 +3329,Cc1nc(CN2CCC(CNC(=O)NCc3cccc(CO)c3)CC2)oc1C,12 +3330,Cc1nc(CN2CCCN(C(C)C(=O)Nc3cccc(Cl)c3Cl)CC2)oc1C,8 +3331,Cc1nc(CN2CCN(c3ccc(-c4cccs4)nn3)CC2)no1,8 +3332,Cc1nc(CN2CCOc3ccccc3C2C(=O)O)oc1C,8 +3333,Cc1nc(COc2ccccc2)sc1C(=O)NC1CCCC1,8 +3334,Cc1nc(COc2ccccc2C(=O)NCC2CN(C)CCO2)no1,8 +3335,Cc1nc(Cn2nc(C)c(C3COCCN3C)c2C)cs1,8 +3336,Cc1nc(N2CC3CN(c4cc(=O)n5ccccc5n4)CC3C2)[nH]c(=O)c1F,10 +3337,Cc1nc(N2CCC(N3CC(=O)N(C4CC4)C3=O)CC2)c2ccncc2n1,6 +3338,Cc1nc(N2CCCC2)cc(N2CCN(c3nccs3)CC2)n1,8 +3339,Cc1nc(N2CCCC2)nc(C)c1NC(=O)CCCc1ccccc1,17 +3340,Cc1nc(N2CCC[C@@H](C(=O)O)C2)cc(C(F)(F)F)n1,11 +3341,Cc1nc(N2CCN(CC3CC3)CC2)ccc1Br,13 +3342,Cc1nc(NC(=O)C(C)(C)C#N)nn1-c1ccccc1,8 +3343,Cc1nc(NC(=O)c2ccccc2)nc2cc3c(cc12)OCO3,8 +3344,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1,57 +3345,Cc1nc(S(=O)(=O)N2CCCN(S(C)(=O)=O)CC2)cn1C,8 +3346,Cc1nc(SCC(=O)Nc2ccc(Cl)cc2Cl)oc1C,8 +3347,Cc1nc([C@@H]2CN(S(=O)(=O)N3CCCCC3)C[C@H]2C2CC2)n[nH]1,26 +3348,Cc1nc2c(NC(=O)c3cccc(C(F)(F)F)c3)cccn2n1,13 +3349,Cc1nc2c(NS(=O)(=O)c3ccc(F)c(C)c3)cccn2n1,28 +3350,Cc1nc2c(c(=O)[nH]1)CN(c1ncnc3sc(C)c(C)c13)C2,13 +3351,Cc1nc2c(c(N3CCN(Cc4nc(C(C)C)no4)CC3)n1)CCC2,8 +3352,Cc1nc2c(cc1C(=O)NC(C)c1ccc3c(c1)CCC(=O)N3)c(C)nn2C,21 +3353,Cc1nc2c(o1)c1c3c(ccc1c1occ(C)c21)C(C)(C)CCC3,5 +3354,Cc1nc2cc(F)cc(C(=O)O)c2nc1C,9 +3355,Cc1nc2ccc(C(=O)O)cc2nc1C,16 +3356,Cc1nc2ccc(NC(=O)N3C[C@@H](O)C[C@H]3CO)cn2n1,13 +3357,Cc1nc2ccc(NCc3cccc(C(F)(F)F)c3)cc2n(CCNC(=O)CO)c1=O,21 +3358,Cc1nc2ccccc2n1C1CN(Cc2ccc3c(c2)CCO3)C1,8 +3359,Cc1nc2ccccc2n1C1CN(c2ncnc3ncccc23)C1,13 +3360,Cc1nc2ccccc2n1CC(=O)N1CC(=O)NCC1(C)C,8 +3361,Cc1nc2ccccc2n1Cc1nc2ccccc2n1CC(N)=O,18 +3362,Cc1nc2ccccn2c1C(=O)NCc1cncc(-c2cccs2)c1,6 +3363,Cc1nc2n(c(=O)c1C)C(CC(=O)N1CCC(COc3ccncc3Cl)CC1)CS2,5 +3364,Cc1nc2nc(-c3ccccc3)nn2c(Sc2ccccc2N)c1C,5 +3365,Cc1nc2ncnn2c(N2CCC(N3CCC(O)C3)CC2)c1C,8 +3366,Cc1nc2scc(C)n2c(=O)c1NC(=O)COc1ccccc1,5 +3367,Cc1ncc(C(=O)O)[nH]1,5 +3368,Cc1ncc(CO)c(CN)c1O,10 +3369,Cc1ncc(CO)c2c1Oc1nc(-c3ccc(F)cc3)nc(SC(C)C)c1C2,5 +3370,Cc1ncc(COP(=O)(O)O)c(CN(CCN(CC(=O)O)Cc2c(COP(=O)(O)O)cnc(C)c2O)CC(=O)O)c1O,18 +3371,Cc1ncc(CSSCc2cnc(C)c(O)c2CO)c(CO)c1O,36 +3372,Cc1ncc(OC[C@@]2(c3cccc(F)c3)C[C@H]2C(=O)Nc2ccc(F)cn2)c(C)n1,36 +3373,Cc1nccc(N2CCN(Cc3c(C)nn(C)c3C)CC2)n1,8 +3374,Cc1nccc(OC2CCN(C(=O)c3nc4ccccc4s3)C2)n1,8 +3375,Cc1nccn1CCC(C(N)=O)(c1ccccc1)c1ccccc1,16 +3376,Cc1ncn(CC(=O)N2CCCC(Oc3ncccn3)C2)c(=O)c1C,8 +3377,Cc1ncn(CC(=O)NCCn2nc(C3CC3)ccc2=O)c(=O)c1C,13 +3378,Cc1ncn(CC(=O)NCc2cncc(-c3ccco3)c2)c(=O)c1C,10 +3379,Cc1ncnc(N2CCN(C(=O)NC3CCCCC3)CC2)c1F,8 +3380,Cc1ncnc(N2CCN(C(=O)c3ccc(=O)n(C)n3)CC2)c1F,5 +3381,Cc1ncsc1-c1nc2ccccc2n1CC(=O)O,14 +3382,Cc1ncsc1C(=O)N1CCCC(Oc2nccnc2N(C)C)C1,5 +3383,Cc1ncsc1C(=O)N1CCN(c2ncnc(C)c2F)CC1,8 +3384,Cc1ncsc1CCOC(=O)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1,8 +3385,Cc1nn(-c2ccc(F)cc2)cc1C(=O)O,8 +3386,Cc1nn(-c2ccc(NS(C)(=O)=O)cc2)c(=O)c2ccccc12,13 +3387,Cc1nn(-c2ccc(Nc3ccc(NC(=O)c4c(F)cccc4F)cc3)nn2)c(C)c1C,33 +3388,Cc1nn(-c2cccc(Cl)c2)c(C(F)F)c1C(=O)O,16 +3389,Cc1nn(-c2cccc(F)c2)cc1C(=O)O,16 +3390,Cc1nn(-c2ccccc2)c(C)c1/C=N/NC(=O)c1ccccn1,8 +3391,Cc1nn(-c2ccccc2)c2ncc(NC(=O)C3(O)CCOC3)cc12,18 +3392,Cc1nn(-c2ccccc2)cc1C(=O)O,8 +3393,Cc1nn(-c2ccccc2Cl)c(C(F)F)c1C(=O)O,16 +3394,Cc1nn(C(C)(C)C)c(C)c1C(=O)O,8 +3395,Cc1nn(C(C)C)c(C)c1CC(=O)O,8 +3396,Cc1nn(C(C)C)cc1C(=O)O,8 +3397,Cc1nn(C(C)CC(=O)O)c(C)c1C,13 +3398,Cc1nn(C)c(-n2cccn2)c1C(=O)N[C@@H]1CCC[C@H]1N(C)C,8 +3399,Cc1nn(C)c(=O)c(C(=O)N2CC(C)SC(C)C2)c1C,8 +3400,Cc1nn(C)c(C(=O)NCc2cnn(C)c2)c1Br,5 +3401,Cc1nn(C)c(C(=O)NNC(=S)NC2CCCCC2)c1Cl,13 +3402,Cc1nn(C)c(C)c1C(=O)O,5 +3403,Cc1nn(C)c(C)c1C(C)C(=O)NCc1cccnc1,8 +3404,Cc1nn(C)c(C)c1CC(=O)O,9 +3405,Cc1nn(C)c(C)c1CN(C(=O)c1ccc(OCC(C)C)cc1)c1ccccc1,8 +3406,Cc1nn(C)c(C)c1CN(C)S(=O)(=O)c1cccc2cccnc12,5 +3407,Cc1nn(C)c(C)c1S(=O)(=O)N1CCC2(CC1)OC(=O)c1ccccc12,5 +3408,Cc1nn(C)c(NC(=O)NCc2cc(F)c(F)c(F)c2)c1-c1ccccc1,29 +3409,Cc1nn(C)c2[nH]c(=O)c(CCC(=O)NCC(=O)N3CCCCC3)c(C)c12,16 +3410,Cc1nn(C)c2nc(N3CCC(O)CC3)cc(Cl)c12,6 +3411,Cc1nn(C)cc1C(C)NS(=O)(=O)N1CCOCC1,8 +3412,Cc1nn(C)cc1CC(=O)O,9 +3413,Cc1nn(C)cc1CCC(=O)O,8 +3414,Cc1nn(C)cc1CNC(=O)COc1ccc(I)cc1,8 +3415,Cc1nn(CC(=O)NC2CC2)c(=O)c2nc(-c3ccccc3)sc12,10 +3416,Cc1nn(CC(=O)NCCc2c[nH]c3ccc(Cl)cc23)c(=O)c2noc(C)c12,13 +3417,Cc1nn(CC(=O)O)c(C)c1C,8 +3418,Cc1nn(CC(=O)O)c2nc(C(F)F)ccc12,13 +3419,Cc1nn(CC(F)(F)F)cc1C(=O)Nc1ccc2c(c1)C(=O)NCC2,18 +3420,Cc1nn(CCNC(=O)C2CCOC2)c(C)c1-c1cccs1,16 +3421,Cc1nn(CCNC(=O)c2c(F)cccc2F)c(C)c1-c1ccco1,8 +3422,Cc1nn(CCNC(=O)c2ccco2)c(C)c1-c1cccs1,8 +3423,Cc1nn(CCNC(=O)c2cn(C)nn2)c(C)c1-c1ccco1,8 +3424,Cc1nn(CCNS(=O)(=O)Cc2ccc(C(F)(F)F)cc2)c(C)c1-c1ccco1,21 +3425,Cc1nn(CCO)cc1C(=O)O,8 +3426,Cc1nn2c(CNC3CCOC4(CCOCC4)C3)c(C)nc2s1,5 +3427,Cc1nn2c(c1-c1ccc(Cl)c(S(=O)(=O)NCCC(C)C)c1)NC(=O)CCC2=O,14 +3428,Cc1nn2c3ccccc3n(C)c2c1C(=O)OCCN(C)C,8 +3429,Cc1nnc(-c2c(C)[nH]c(C)c2S(=O)(=O)N2CCC(N3CCCCC3)CC2)o1,16 +3430,Cc1nnc(-c2ccc(NC(=O)N3CCCC3)cc2)o1,5 +3431,Cc1nnc(-c2ccc3ccn(CC(=O)Nc4cccc(CN5CCCC5)c4)c3c2)o1,17 +3432,Cc1nnc(CN2CC3CN(c4ccc(C#N)cn4)CC3C2)o1,8 +3433,Cc1nnc(N2CC(N3CC4CCCC4C3)C2)c2ccccc12,8 +3434,Cc1nnc(N2CC(NC(=O)c3cc(F)cc(Cl)c3)C2)s1,19 +3435,Cc1nnc(N2CC(NC(=O)c3cccc(-n4cccn4)c3)C2)s1,25 +3436,Cc1nnc(N2CC(Nc3ncc(C(F)(F)F)cc3Cl)C2)s1,8 +3437,Cc1nnc(N2CCN(c3ccc(-c4cccs4)nn3)CC2)s1,5 +3438,Cc1nnc(N2CCN(c3ncnc(C(C)(C)C)c3F)CC2)s1,16 +3439,Cc1nnc(N2C[C@@H](C)N(CCO)[C@@H](C)C2)nc1C,8 +3440,Cc1nnc(NC(=O)N(C)Cc2cnn(C)c2)s1,10 +3441,Cc1nnc(OC(C)C)c2nn(-c3ccccc3F)c(C)c12,13 +3442,Cc1nnc(SCC#CCSc2nnc(C)s2)s1,5 +3443,Cc1nnc2c(N3CC(Cn4cc(Cl)cn4)C3)nccn12,5 +3444,Cc1nnc2c(N3CCCC(COc4ncccn4)C3)nccn12,8 +3445,Cc1nnc2ccc(C(=O)O)cc2c1C,15 +3446,Cc1nnc2ccc(N3CCN(C(=O)c4ccc5c(c4)OCO5)CC3)nn12,8 +3447,Cc1nnc2n1CC(C(=O)N(C)C)N(C(=O)Cc1cccc(O)c1)C2,15 +3448,Cc1nnc2n1CC(NC(=O)Nc1cccc(CN3CCCCC3=O)c1)CC2,25 +3449,Cc1nnc2n1CCN(C(=O)C1Cc3ccccc3CN1C(=O)CC(C)C)C2,11 +3450,Cc1nnc2n1CCN(C(=O)c1ccc(OC(F)(F)F)cc1)C2,11 +3451,Cc1nnc2sc(-c3cccc(NC(=O)c4cccnc4)c3)nn12,9 +3452,Cc1nnc2sc(COc3ccccc3Cl)nn2c1=O,10 +3453,Cc1nnccc1C(=O)Nc1ccc(Cc2ccncc2)cc1,13 +3454,Cc1nnn(C)c1-c1cnc2c3ccc(C(C)(C)O)cc3n([C@H](c3ccccc3)C3CCOCC3)c2c1,9 +3455,Cc1nnsc1C(=O)N1CCN(CC(C)O)CC1,5 +3456,Cc1nnsc1C(=O)NCc1cccc(Oc2ccccn2)c1,20 +3457,Cc1nnsc1C(=O)Nc1ccc(C(=O)c2ccc(F)cc2)cc1,13 +3458,Cc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1,45 +3459,Cc1noc(C(=O)O)c1C,4 +3460,Cc1noc(C(C)NC(=O)c2c3c(nn2C)CCCC3)n1,8 +3461,Cc1noc(C(C)Nc2ccc3c(c2)C(=O)NCC3)n1,5 +3462,Cc1noc(C(F)(F)F)c1C(=O)NCC(C)(C)N1CCOCC1,18 +3463,Cc1noc(C)c1CC(=O)NC1CCC(Oc2ncc(F)cn2)CC1,12 +3464,Cc1noc(C)c1CC(=O)NCCn1ccc2c(Cl)cccc21,48 +3465,Cc1noc(C)c1CC(=O)NCc1cccnc1Oc1ccccc1,23 +3466,Cc1noc(C)c1CCC(=O)N1CCC(Oc2ncc(F)cn2)CC1,5 +3467,Cc1noc(C)c1CN1CCN(c2nccc(N(C)C)n2)CC1,5 +3468,Cc1noc(C)c1CN1CCOc2ccccc2C1C(=O)O,10 +3469,Cc1noc(C)c1CNC(=O)Cc1cccc(Cl)c1,15 +3470,Cc1noc(C)c1CS(=O)(=O)c1ccc(C(C)C)cc1,5 +3471,Cc1noc(C)c1NC(=O)Cn1nc2n(c1=O)CCCC2,19 +3472,Cc1noc(C)c1S(=O)(=O)N1C2CCC1CC1(C2)CN(C)C(=O)C(C)O1,5 +3473,Cc1noc(C2CCCCN2C(=O)NC2CC3CC2C2CCCC32)n1,8 +3474,Cc1noc(C2CCCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)C2)n1,5 +3475,Cc1noc(C2CCN(C(=O)CNC(=O)c3ccccc3OC(F)F)CC2)n1,8 +3476,Cc1noc(C2CCN(C(=O)c3ccc(CNC(N)=O)cc3)CC2)n1,19 +3477,Cc1noc(C2CCN(C(C(=O)O)c3ccccc3F)CC2)n1,8 +3478,Cc1noc(CC2CCCN(C(=O)N[C@@H](C(C)C)C(F)(F)F)C2)n1,8 +3479,Cc1noc(CCN2CC(O)=C(c3nc4ccccc4[nH]3)C2=N)n1,13 +3480,Cc1noc(CCNC(=O)NC2CCCc3ccccc32)n1,11 +3481,Cc1noc(CN2CCN(c3cc(C(C)(C)C)ncn3)CC2)n1,8 +3482,Cc1nocc1CC(=O)O,5 +3483,Cc1nocc1CN1CCOC2(CCS(=O)(=Nc3ccccc3)CC2)C1,8 +3484,Cc1nonc1C(=O)N1CCN(C)C(Cc2ccccc2)C1,8 +3485,Cc1nonc1CN1CCN(C(=O)c2cc(=O)c3cc(Cl)cc(Cl)c3o2)CC1,14 +3486,Cc1nsc2ncc(C(=O)O)cc12,16 +3487,Cc1oc(-c2[nH]ncc2C(=O)N2CCCC2)cc1S(=O)(=O)NCCCc1ccccc1,21 +3488,Cc1oc(-c2ccccc2)nc1CCNC(=O)c1cn(C)nc1C(F)(F)F,13 +3489,Cc1oc(-c2ccco2)nc1CC(=O)N1CCN(C(=O)Cn2cnnn2)CC1,18 +3490,Cc1oc(-c2cccs2)nc1CN1CCCC(CCO)C1,8 +3491,Cc1oc(C(=O)O)cc1S(=O)(=O)Nc1ccccc1-n1ccnn1,10 +3492,Cc1oc(C)c(S(=O)(=O)NCc2ccsc2)c1C(=O)O,8 +3493,Cc1occc(=O)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,18 +3494,Cc1occc1-c1nn2c(CSC(C)(C)C)nnc2s1,13 +3495,Cc1occc1C(=O)NCCN1CCOC(C)(C)C1,8 +3496,Cc1occc1C(=O)Nc1nn(Cc2ccc(C(F)(F)F)cc2)c2ccccc12,8 +3497,Cc1ocnc1C(=O)NCc1cccc(-n2ccc(C(=O)O)n2)c1,13 +3498,Cc1onc(-c2ccccc2)c1C(=O)N1c2ccc(F)cc2CCC1C,8 +3499,Cc1onc(-c2ccccc2)c1C(=O)NCc1ccc(Cl)cc1,13 +3500,Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1,18 +3501,Cc1onc(-c2ccccc2Cl)c1C(=O)N(C)c1ccc(Cl)cc1,5 +3502,Cc1onc(-c2ccccc2Cl)c1C(=O)N(C)c1ccccc1,8 +3503,Cc1onc(-c2cccnc2)c1C(=O)N1CCCN(C)CC1,8 +3504,Cc1onc(N)c1S(=O)(=O)N1CCN(CC(C)(C)O)C(C)C1,12 +3505,Cc1oncc1-c1nn2c(Cc3ccccc3F)nnc2s1,13 +3506,Cc1oncc1CN1CCN(c2cc(-n3cccn3)ncn2)CC1,8 +3507,Cc1oncc1CN1CCN(c2nccc(C(F)(F)F)n2)CC1,8 +3508,Cc1sc(-c2ccco2)nc1C(=O)N(C)C(C)C(=O)O,13 +3509,Cc1sc(=O)n(CC(=O)N2CCC(N3CCCC3)C2)c1C,8 +3510,Cc1sc(C(=O)O)cc1CN(C)C(C)c1ccc(S(N)(=O)=O)cc1,10 +3511,Cc1sc(C)c(C(=O)NC2(c3ccc(C(=O)O)cc3)CC2)c1Cc1ccc(C(F)(F)F)cc1,13 +3512,Cc1sc(C)c(C2C=CNC=N2)c1I,13 +3513,Cc1sc(C)c(CN2CCCCC2)c1CN1CCCCC1,16 +3514,Cc1sc(NC(=O)COc2ccc(F)cc2F)c(C#N)c1C,8 +3515,Cc1sc(NC(=O)c2nccn3ccnc23)nc1-c1ccc2c(c1)CCC(=O)N2,13 +3516,Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCCCCCCCNC(=O)C[C@@H]1N=C(c3ccc(Cl)cc3)c3c(sc(C)c3C)-n3c(C)nnc31)c1nnc(C)n1-2,8 +3517,Cc1sc2nc(C(C)N3C[C@@H](N)[C@H](c4ccccc4)C3)[nH]c(=O)c2c1C,12 +3518,Cc1sc2nc3n(c(=O)c2c1C)N=C(c1cccs1)CS3,13 +3519,Cc1sc2ncnc(NCCCN3CCOCC3)c2c1C,8 +3520,Cc1scc(C(=O)NS(=O)(=O)c2cnc3n2CCC3)c1C,14 +3521,Clc1ccc(-c2ccc(CNCCOc3ccccn3)o2)cc1,5 +3522,Clc1ccc(C2CCCN2c2ncnc3[nH]ccc23)cc1,5 +3523,Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1,13 +3524,Clc1ccc(N2CCN(c3ccnc(C4CC4)n3)CC2)cc1,5 +3525,Clc1ccc(SCCN2CCc3ccccc3C2)cc1,8 +3526,Clc1ccc(SCCNc2ccc3nnnn3n2)cc1,32 +3527,Clc1ccc2c(c1)C=Nc1c(ncnc1N1CCOCC1)O2,5 +3528,Clc1ccc2oc(Cc3nc4cc(Cl)ccc4o3)nc2c1,6 +3529,Clc1ccc2oc(N3CC(COc4cccnc4)C3)nc2c1,5 +3530,Clc1cccc(CNCCCOc2ccccn2)c1Cl,21 +3531,Clc1cccc(Cl)c1CSc1nnc(-c2cnccn2)s1,8 +3532,Clc1cccc(N2CCN(Cc3ccncc3)CC2)c1Cl,8 +3533,Clc1cccc(N2CCN(c3ncnc4c3CCC4)CC2)c1,6 +3534,Clc1cccc(Nc2nccc(-c3ccnc(Cl)c3)n2)c1,10 +3535,Clc1ccccc1C1CC(c2ccco2)n2ncnc2N1,8 +3536,Clc1ccccc1CN1CCCN(c2ncccc2-c2nc(C3CC3)no2)CC1,8 +3537,Clc1ccccc1N1CCN(c2cc(C3CC3)ncn2)CC1,6 +3538,Clc1cnc(N2CCC(N3CCc4sccc4C3)CC2)nc1,8 +3539,Clc1cnccc1N1CCC2CN(c3ccccn3)CC21,8 +3540,Clc1nc(NCc2ccccc2)nc(NCc2ccccc2)n1,5 +3541,Cn1/c(=N/N=C/c2ccc(Br)cc2)sc2ccccc21,8 +3542,Cn1c(-c2ccccn2)nn(CCNC(=O)Cc2cccs2)c1=O,5 +3543,Cn1c(=O)[nH]c2c(C(=O)N3CCC4(CC3)OCCO4)snc2c1=O,6 +3544,Cn1c(=O)[nH]cc(C(=O)N2CCCC2C(=O)O)c1=O,13 +3545,Cn1c(=O)c(Oc2ccc(F)cc2F)cc2cnc(NC3CCOCC3)nc21,8 +3546,Cn1c(=O)c(Sc2ccc(Cl)cc2)c(O)c2ccccc21,15 +3547,Cn1c(=O)c2[nH]c(CN3CCC(O)(C(F)(F)F)C3)nc2n(C)c1=O,16 +3548,Cn1c(=O)c2c(-c3ccccc3)n(C(C)(C)C)cc2n(C)c1=O,8 +3549,Cn1c(=O)c2c(SCc3cccc(C(F)(F)F)c3)ccnc2n(C)c1=O,5 +3550,Cn1c(=O)c2c(ncn2CC(O)CN2CCN(c3ncccn3)CC2)n(C)c1=O,12 +3551,Cn1c(=O)c2c(ncn2CCC(=O)Nc2ccncc2F)n(C)c1=O,10 +3552,Cn1c(=O)cc(N2CC3CN(c4ccncn4)CC3C2)[nH]c1=O,12 +3553,Cn1c(C(=O)NC2CCCCCC2)cc2sc(Cl)cc21,5 +3554,Cn1c(C(=O)O)cc(Br)c1Br,5 +3555,Cn1c(C(F)(F)F)nn(CCNC(=O)c2ccccc2Cl)c1=O,8 +3556,Cn1c(C(F)F)nc2cc(C(=O)N3CCCS(=O)(=O)CC3)ccc21,5 +3557,Cn1c(C2C(C3CC3)CCN2c2ncnn3cccc23)n[nH]c1=O,8 +3558,Cn1c(C2CC(=O)N(CCc3ccccc3)C2)nc2ccccc21,8 +3559,Cn1c(CCNC(=O)c2cn3ccccc3n2)nc2ccccc21,8 +3560,Cn1c(N2CCC(Cc3ccccc3)CC2)nc2cccnc21,6 +3561,Cn1c(N2CCC3CN(c4ccccn4)CC32)nc2ccccc21,5 +3562,Cn1c(N2CC[C@@H](NS(=O)(=O)N3CCCC3)C2)cc(=O)n(C)c1=O,22 +3563,Cn1c(NCCN(CCO)CCCc2ccc([N+](=O)[O-])cc2)cc(=O)n(C)c1=O,21 +3564,Cn1c(Nc2ccc(Cl)c(C(F)(F)F)c2)cc(=O)n(C)c1=O,16 +3565,Cn1c(SCC(=O)O)nnc1-c1ccc(NC(=O)c2ccc(Cl)c(Cl)c2)cc1,16 +3566,Cn1cc(-c2cc(CNC(=O)Cn3ncccc3=O)ccn2)cn1,17 +3567,Cn1cc(-c2ccc(CCNC(=O)CCC(F)(F)F)s2)cn1,12 +3568,Cn1cc(-c2ccc(CCNC(=O)c3cn(C)nn3)cc2)cn1,8 +3569,Cn1cc(-c2ccc(CNC(=O)c3cc4ccccc4s3)cn2)cn1,18 +3570,Cn1cc(-c2ccc(F)c(C(=O)O)c2)cn1,13 +3571,Cn1cc(-c2ccc(F)cc2)cc1C(=O)NCCN1CCCCC1,8 +3572,Cn1cc(-c2ccc3c(c2)CCN3C(=O)Cc2cccc(C(F)(F)F)c2)c2c(N)ncnc21,7 +3573,Cn1cc(-c2ccc3ncc(Cc4ccc5ncccc5c4)n3n2)cn1,6 +3574,Cn1cc(-c2ccc3nnc(C(F)(F)c4ccc5ncccc5c4)n3n2)cn1,10 +3575,Cn1cc(-c2cccc(C(=O)O)c2)cn1,8 +3576,Cn1cc(-c2ccccc2)nc1C(=O)O,8 +3577,Cn1cc(-c2ccco2)nc1CCNC(=O)C1c2ccccc2Oc2ccccc21,8 +3578,Cn1cc(-c2ccoc2C(=O)N2CC3CCCC3(N)C2)cn1,8 +3579,Cn1cc(-c2cn3nccc3c(-c3cnn(C4(CC#N)CC(C#N)C4)c3)n2)cn1,12 +3580,Cn1cc(-c2cnc(OC3CCN(C(=O)c4cnn5c4OCCC5)CC3)nc2)cn1,8 +3581,Cn1cc(-c2cncc(C(=O)NC3CCC(O)CC3)c2)cn1,26 +3582,Cn1cc(Br)c(C(=O)Nc2nc3ccccc3s2)n1,8 +3583,Cn1cc(C(=O)N2CC3CN(c4ncnc5c4ncn5C)CC3C2)c(C(F)F)n1,8 +3584,Cn1cc(C(=O)N2CCC(S(C)(=O)=O)C2)c(-c2cccs2)n1,9 +3585,Cn1cc(C(=O)NCC2CCN(C(=O)c3ncoc3-c3ccon3)CC2)cn1,14 +3586,Cn1cc(C(=O)NCCC2C(=O)Nc3ccccc32)c(C2CCCCC2)n1,16 +3587,Cn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCOCC3)cc21,10 +3588,Cn1cc(C(C)(C)C(=O)O)cn1,8 +3589,Cn1cc(C(O)CNC(=O)NCc2cccs2)c2ccccc21,13 +3590,Cn1cc(C(O)CNC(=O)c2cccc(Cl)c2)c2ccccc21,18 +3591,Cn1cc(C2C(=O)N=C(c3ccccc3)NN2C(=O)c2ccccc2)c2ccccc21,16 +3592,Cn1cc(C2CN(C(=O)NCc3ccc(CO)c(F)c3)CCO2)cn1,21 +3593,Cn1cc(CC(=O)N2CC3CN(c4nccc(C(F)(F)F)n4)CC3C2)c2ccccc21,8 +3594,Cn1cc(CC(=O)N2CCCC(CCC(=O)O)C2)c(C(F)(F)F)n1,16 +3595,Cn1cc(CC(O)C(=O)O)cn1,13 +3596,Cn1cc(CCC(=O)O)cn1,8 +3597,Cn1cc(CN2Cc3ccccc3CC2C(=O)O)nn1,15 +3598,Cn1cc(Cl)cc1C(=O)Nc1ccc(CCO)cc1,15 +3599,Cn1cc(NC(=O)NC(C)(C)C)c(-c2ccccc2)n1,13 +3600,Cn1cc(NC(=O)c2ccc3ncccc3c2)c(C(F)(F)F)n1,8 +3601,Cn1cc(NC(=O)c2ccnn2C2CCCC2)c(C(F)(F)F)n1,5 +3602,Cn1cc(S(=O)(=O)N(CC(=O)O)CC2CC2)cn1,8 +3603,Cn1ccc(-c2cncc(CNc3cc(C(=O)Nc4cccc(OC(F)(F)F)c4)ccc3F)c2)n1,21 +3604,Cn1ccc(C(C)(C)C(=O)O)n1,9 +3605,Cn1ccc(CCC(=O)O)n1,13 +3606,Cn1ccc(CN2CCC(c3ccc4cccnc4n3)CC2)cc1=O,9 +3607,Cn1ccc(Cn2cnc3c(oc4ccccc43)c2=O)cc1=O,5 +3608,Cn1ccc2c(N3CC(Cn4cc(Cl)cn4)C3)ncnc21,8 +3609,Cn1ccc2c(N3CCC(COc4cnccn4)CC3)ncnc21,8 +3610,Cn1cccc1-c1noc(CNC(=O)c2cc3ccccc3o2)n1,5 +3611,Cn1cccc1C(CNC(=O)NCc1cccs1)N1CCOCC1,13 +3612,Cn1cccc1CN(Cc1cccs1)C(=O)CCc1ccccc1F,5 +3613,Cn1ccnc(N2CC(Oc3ccnc(C(F)(F)F)c3)C2)c1=O,8 +3614,Cn1ccnc(N2CCC(Oc3ncc(F)cn3)CC2)c1=O,5 +3615,Cn1ccnc(N2CCCC(COc3ccncc3)C2)c1=O,5 +3616,Cn1ccnc1C1N(C(=O)NCC(C)(C)C2=CCCC2)CC1(C)C,8 +3617,Cn1ccnc1S(=O)(=O)C1CCN(C(=O)c2ccsc2)CC1,13 +3618,Cn1ccnc1S(=O)(=O)C1CN(C(=O)Cc2ccsc2)C1,5 +3619,Cn1ccnc1S(=O)(=O)N1CC2CN(c3nccs3)CC2C1,8 +3620,Cn1ccnc1SCC(=O)Nc1ccc(Br)cn1,13 +3621,Cn1cnc(-c2cc3nccc(Oc4ccc(NC(=S)NC(=O)Cc5ccccc5)cc4F)c3s2)c1,13 +3622,Cn1cnc(C(=O)NCC2(c3cnn(C)c3)CCCO2)c1,8 +3623,Cn1cnc(C(=O)O)c1,5 +3624,Cn1cnc(CCN)c1,8 +3625,Cn1cnc(S(=O)(=O)N2CCSC(c3ccccc3)CC2)c1,5 +3626,Cn1cnc2c(N3CCCC3C(=O)NCC3CCCCC3)ncnc21,13 +3627,Cn1cnc2c(N3CCN(CCc4ccccc4)CC3)ncnc21,8 +3628,Cn1cnc2c1c(=O)n(Cc1ccccc1)c(=O)n2C,5 +3629,Cn1cnc2cc(CNC(=O)c3ccc4cc[nH]c4c3)ccc21,22 +3630,Cn1cncc1-c1cc(F)ccc1C(=O)O,12 +3631,Cn1cncc1C(=O)O,8 +3632,Cn1cncc1C1CCN(C(=O)c2ccc(-n3cccc3)cc2)CC1,8 +3633,Cn1cncc1CCN,5 +3634,Cn1cnnc1C1CCN(C(=O)C2(c3cccc(Br)c3)CCCC2)CC1,5 +3635,Cn1cnnc1C1CCN(c2nccc(C(C)(C)C)n2)CC1,6 +3636,Cn1cnnc1S(=O)(=O)C1CN(C(=O)Cc2ccc(F)cc2)C1,10 +3637,Cn1nc(-c2ccc(F)cc2)cc1C(=O)Nc1ccc2c(c1)C(=O)NCC2,29 +3638,Cn1nc(-c2ccccc2)cc1C(=O)O,13 +3639,Cn1nc(-c2ccco2)cc1NC(=O)N1CCOC2(CCCOC2)C1,16 +3640,Cn1nc(C(=O)NCC2(N3CCOCC3)CCCCC2)cc1OC(F)F,8 +3641,Cn1nc(C(=O)NCc2cccnc2-c2cccs2)ccc1=O,13 +3642,Cn1nc(C(=O)O)cc1-c1ccccc1,11 +3643,Cn1nc(C(F)(F)F)cc1CC(=O)N1CCCC(CCC(=O)O)C1,16 +3644,Cn1nc(C2CC2)cc1CNC(=O)[C@H]1CCCC[C@H]1N1CCCC1=O,16 +3645,Cn1nc(C2CCN(c3nccc(C#N)n3)CC2)n(C2CC2)c1=O,13 +3646,Cn1nc(CNC(=O)c2cc(=O)c3ccccc3o2)c2c1CCCC2,5 +3647,Cn1nc(CNC(=O)c2ccc(F)cc2Cl)cc1-c1ccco1,8 +3648,Cn1nc(CNC(=O)c2ccc3c(c2)OCO3)cc1-c1ccco1,8 +3649,Cn1nc2c(c1CNC(=O)c1noc3c1CCCC3)CCC2,8 +3650,Cn1nc2c(c1NC(=O)C1CCCN(C(=O)Cc3ccccc3)C1)CCC2,20 +3651,Cn1ncc(C(=O)O)c1-c1ccccc1,9 +3652,Cn1ncc(Cl)c1-c1cc(C(=O)N[C@H](CN)Cc2cccc(F)c2)sc1Cl,31 +3653,Cn1ncc(Cl)c1C(=O)Nc1ccc(Br)cn1,5 +3654,Cn1ncc(Cl)c1C(=O)O,5 +3655,Cn1ncc2c(=O)n(CC(=O)Nc3cccc(F)c3)nnc21,5 +3656,Cn1ncc2c(N3CCCCC3)nc(C(=O)NCc3cccs3)nc21,8 +3657,Cn1nccc1-c1ccc(CNC(=O)CSc2ccc(F)cc2)o1,21 +3658,Cn1nccc1-c1ccc(F)cc1OCc1ccon1,8 +3659,Cn1nccc1-c1ccc(N2CCC(C(=O)NCC(F)(F)F)CC2)nn1,25 +3660,Cn1nccc1-c1cncc(CNC(=O)Cn2ncccc2=O)c1,21 +3661,Cn1nccc1C(=O)O,9 +3662,Cn1nccc1C1(O)CCN(c2ncncc2Cl)CC1,8 +3663,Cn1nccc1C1CCCN(C(=O)c2cc3c(cc2F)NC(=O)CC3)C1,8 +3664,Cn1nccc1CCC(=O)O,8 +3665,Cn1nccc1[C@H]1CCCC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl,16 +3666,Cn1ncnc1C(=O)N[C@@H]1CC(Cn2ccnc2-c2ccccc2)C[C@H]1O,12 +3667,Cn1ncnc1CN1CCC(Cc2nc(-c3ccncc3)no2)C1,5 +3668,Cn1nnc(C(O)CNCc2ccc(Br)cc2)n1,13 +3669,Cn1nnc2c(SCC(=O)N3CCCc4ccccc43)ncnc21,5 +3670,Cn1nnc2cc(CNC(=O)c3cccc(Cl)c3)ccc21,18 +3671,Cn1nncc1C(=O)N1CCN(c2ccc(C(N)=O)cc2)CC1,9 +3672,Cn1nncc1S(=O)(=O)N1CCCC(CNC(=O)C(C)(C)C)C1,25 +3673,Cn1nnnc1-c1cccc(NC(=O)c2cn(CC3(C)COC3)nn2)c1,20 +3674,Cn1nnnc1-c1cccc(S(=O)(=O)N2CCC(CO)C2)c1,18 +3675,Cn1nnnc1SCC(=O)c1ccc(Oc2ccccc2)cc1,8 +3676,Cn1nnnc1SCCCNCc1c(F)cccc1Cl,8 +3677,FC(F)(F)c1c(CN2CCC(c3ccccc3)CC2)ccn2c(CC3CC3)nnc12,8 +3678,FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncccc34)cn2)cc1,8 +3679,FC(F)(F)c1cccc(CNc2cc(-n3cncn3)ncn2)c1,25 +3680,FC(F)(F)c1ccccc1CNCCCN1CCOCC1,8 +3681,FC(F)(F)c1ccnc(NC[C@H]2CC[C@@H](c3ncn[nH]3)O2)n1,16 +3682,FC(F)(c1ccc2ncccc2c1)c1nnc2ccc(-c3ccncc3)nn12,16 +3683,FC(F)[C@@H]1Oc2ccccc2C[C@H]1c1nc(-c2ncn[nH]2)no1,13 +3684,FC(F)c1nnc2ccc(N3CC4(CCOCC4)C3C3CC3)nn12,8 +3685,Fc1cc(F)cc(Cc2nc3nccc(-c4ccccn4)n3n2)c1,6 +3686,Fc1cc(F)cc(NC(=S)NCc2ccc3c(c2)OCO3)c1,26 +3687,Fc1ccc(-c2ccc(CNCc3ccncc3)o2)cc1Cl,5 +3688,Fc1ccc(-c2noc(-c3ccc(NCCN4CCOCC4)nc3)n2)cc1,14 +3689,Fc1ccc(-c2noc(CNC3(Cc4ccc(Cl)cc4)CCOC3)n2)cc1,8 +3690,Fc1ccc(-n2cc(CCCCN3CCC4(CC3)OCc3ccccc34)c3ccccc32)cc1,8 +3691,Fc1ccc(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)nc1,8 +3692,Fc1ccc(N2CCN(c3nccc(C(F)(F)F)n3)CC2)cc1,8 +3693,Fc1ccc(Nc2nc3ccccc3nc2Nc2ccc(F)cc2)cc1,16 +3694,Fc1ccc2ncnc(N3CC(N4CC5CCCC5C4)C3)c2c1,5 +3695,Fc1cccc(F)c1-c1ccc(N2CCC(c3ncc[nH]3)CC2)nn1,10 +3696,Fc1ccccc1-c1nc(-c2cccnc2)ncc1-c1nnnn1-c1ccccc1,8 +3697,Fc1ccccc1-c1nc2ccn(Cc3ccc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)nn3)cc-2n1,16 +3698,Fc1ccccc1-c1nn2c(-c3ccccc3Br)nnc2s1,5 +3699,Fc1ccccc1-c1nnc(CCc2nc(-c3ccccn3)no2)o1,10 +3700,Fc1ccccc1COc1ccccc1CNc1nccs1,5 +3701,Fc1ccccc1OCCSc1nnnn1-c1ccccc1,8 +3702,Fc1cnc(N2CCC(COc3cccc(C(F)(F)F)n3)C2)nc1,4 +3703,Ic1ccc(CSc2ncn[nH]2)cc1,5 +3704,N#C/C=C1/C=C[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,8 +3705,N#CC(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1,8 +3706,N#CC1(CC(=O)Nc2ccn(-c3ccccc3Cl)n2)CC1,10 +3707,N#CCN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccc2nncn2c1,13 +3708,N#CCSc1nccc2c(OCc3ccc(F)cc3)cccc12,8 +3709,N#CCc1ccc(O)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,5 +3710,N#CCc1ccccc1C#Cc1ccc(CCC(=O)O)c(F)c1,5 +3711,N#Cc1c(-c2ccccc2)nc2n[nH]c(-c3ccc(Cl)c(C(F)(F)F)c3)c2c1C1CC1,10 +3712,N#Cc1c(-c2cccs2)c2c([nH]c1=O)-c1ccccc1SC2,2 +3713,N#Cc1c(NC(=O)CN2CCC(NC(N)=O)C2)sc2c1CCCC2,16 +3714,N#Cc1c(NCc2ccccc2)sc(C(=O)c2ccc(Cl)s2)c1N,5 +3715,N#Cc1cc2c(nc1N1CC(N3CC4CCCC4C3)C1)CCC2,8 +3716,N#Cc1cc2c(nc1N1CC(Oc3ccnc(C(F)(F)F)c3)C1)CCCC2,8 +3717,N#Cc1cc2ccccc2nc1N1CCN(c2ccncn2)CC1,8 +3718,N#Cc1ccc(-c2cnc3ccc(-c4ccc(C(=O)N5CCOCC5)cc4)cn23)cc1,8 +3719,N#Cc1ccc(C(=O)Nc2cnc(-c3cccc(Cl)c3)nc2)cc1,15 +3720,N#Cc1ccc(C(=O)O)s1,8 +3721,N#Cc1ccc(CCC(=O)NCC2CCCN2c2ccccn2)cc1,26 +3722,N#Cc1ccc(CN2CCC(N3CCN(c4cccc(C(F)(F)F)n4)CC3)CC2)s1,8 +3723,N#Cc1ccc(F)c(CSc2nc(O)cc(=O)n2C2CCCC2)c1,13 +3724,N#Cc1ccc(N2CC3CN(C(=O)c4ccccn4)CC3C2)nc1,8 +3725,N#Cc1ccc(N2CCC(CCN)CC2)cn1,8 +3726,N#Cc1ccc(N2CCCC(c3nc4ccccc4o3)C2)nc1,8 +3727,N#Cc1cccc(C(=O)N2CCCC(Oc3ncc(F)cn3)C2)c1,5 +3728,N#Cc1cccc(CN2C(=O)CCC2C(=O)O)c1,13 +3729,N#Cc1cccc(CN2CCCN(S(=O)(=O)C3CC3)CC2)c1,8 +3730,N#Cc1cccc(NC(=O)OCCSc2ncccn2)c1,13 +3731,N#Cc1ccccc1Cn1c(-c2nonc2N)nc2ccccc21,8 +3732,N#Cc1ccccc1N1CC(C(=O)O)C1,16 +3733,N#Cc1ccccc1S(=O)(=O)NCCc1cccc(C(=O)O)c1,18 +3734,N#Cc1ccnc(N2CCC(c3ccc4cccnc4n3)CC2)n1,8 +3735,N#Cc1ccnc(N2CCCC(C(=O)N3CCSCC3)C2)c1,8 +3736,N#Cc1ccsc1NC(=O)C(c1ccccc1)c1ccccc1,5 +3737,N#Cc1cnc(N2CCC(C3(NC(=O)CCC4CCCO4)CC3)CC2)c(F)c1,13 +3738,N#Cc1cnc(N2CCCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)c(Cl)c1,11 +3739,N#Cc1csc(C(=O)O)c1,10 +3740,N#Cc1ncccc1N1CC(Oc2ccnc(C(F)(F)F)c2)C1,18 +3741,N#Cc1sc2nc(N3CCOCC3)c3c(c2c1N)CCCC3,5 +3742,N#Cc1sccc1S(=O)(=O)NCCC(=O)O,8 +3743,N=C(N)c1ccc(-c2ccc(-c3ccc(C(=N)N)cc3)o2)cc1,5 +3744,N=S1(=O)CCC2(CC1)CNCCO2,8 +3745,NC(=NCCCCCCN=C(N)/N=C(\N)Nc1ccc(Cl)cc1)/N=C(\N)Nc1ccc(Cl)cc1,38 +3746,NC(=NCCCCCCN=C(N)N=C(N)Nc1ccc(Cl)cc1)N=C(N)Nc1ccc(Cl)cc1,5 +3747,NC(=O)C1(F)CCN(c2ncnc(-c3ccccc3)c2F)C1,6 +3748,NC(=O)C1(N2CCCCC2)CCN(Cc2ccccc2)CC1,8 +3749,NC(=O)C1(NC(=O)c2ccc(Cl)c3ncccc23)CCCCC1,18 +3750,NC(=O)C1CCCN(C(=O)Cc2cc3c(ccc4ccccc43)o2)C1,7 +3751,NC(=O)C1CCCN(C(=O)c2cc(C(F)(F)F)[nH]n2)C1,13 +3752,NC(=O)C1CCN(C(=O)CSc2nnc(N)s2)CC1,21 +3753,NC(=O)C1CCN(C(=O)c2ccc(Br)o2)CC1,5 +3754,NC(=O)C1CCN(C2CC(=O)N(c3cccc(F)c3)C2=O)CC1,13 +3755,NC(=O)C1CCN(c2ccnc3cc(C(F)(F)F)ccc23)CC1,12 +3756,NC(=O)CCC(Nc1ncnc2ccccc12)C(=O)O,13 +3757,NC(=O)CCNCC(c1ccccc1Cl)c1c[nH]c2ccccc12,17 +3758,NC(=O)CN1C(=O)C(O)(CC(=O)c2ccccn2)c2ccccc21,5 +3759,NC(=O)CN1C(c2ccc(Br)cc2)CCS1(=O)=O,5 +3760,NC(=O)CN1CC(O)CC1=O,19 +3761,NC(=O)CN1CCCN(C(=O)C2CCC(=O)N(Cc3ccccc3)C2c2ccccc2)CC1,16 +3762,NC(=O)COc1c(F)cc(SCCNS(=O)(=O)c2ccccc2)cc1F,15 +3763,NC(=O)C[C@H](NC(=O)c1cn[nH]c1-c1ccccc1Cl)c1ccccc1,23 +3764,NC(=O)Cc1c[nH]c2ccccc12,5 +3765,NC(=O)Cn1cnc2c(-c3ccc(F)cc3)nsc2c1=O,17 +3766,NC(=O)N1CCc2cc(NC(=O)c3cc(N4CCNC4=O)ccc3Cl)ccc21,15 +3767,NC(=O)NC(CC(=O)N1CCC(N2CCCC2)C1)c1cccs1,8 +3768,NC(=O)OC[C@H](N)Cc1ccccc1,10 +3769,NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1cccc(-n2nnnc2N)c1,23 +3770,NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](N)Cc1ccc(F)cc1,14 +3771,NC(=O)c1c(NC(=O)Cc2ccc(F)cc2)sc2c1CCCC2,10 +3772,NC(=O)c1ccc(C(=O)N2CCCC(Cn3ccnn3)C2)nc1,19 +3773,NC(=O)c1cccc(C(=O)N2Cc3cc4c(cc3C3(CCCC3)C2)OCCO4)c1,8 +3774,NC(=O)c1cccc(C(=O)NC2CCN(C3CCCCC3O)CC2)c1,13 +3775,NC(=O)c1ccccc1NS(=O)(=O)c1ccc(C(=O)O)cc1F,8 +3776,NC(=O)c1ccccc1Oc1ccc(NC(=O)NC(CCO)C2CCOCC2)cc1,23 +3777,NC(=O)c1cccnc1,10 +3778,NC(=O)c1nc(Nc2ccccc2)sc1NC(=O)C1CCCCC1,10 +3779,NC(=O)c1ncn(C2CCN(C(=O)C3(c4ccccc4)CC3)CC2)c1N,10 +3780,NC(C(=O)O)c1cc(F)ccc1F,5 +3781,NC(C(=O)O)c1ccc(C(F)(F)F)cc1,12 +3782,NC(CNC(=O)CC(c1ccccc1)C(F)(F)F)c1ccccc1,16 +3783,NC(N)=N/N=C/c1c(Cl)cccc1Cl,13 +3784,NC(N)=N/N=C/c1cccc(Cl)c1Cl,10 +3785,NC(N)=NCCCC(N)C(=O)O,5 +3786,NC(N)=NCCC[C@H](N)C(=O)O,15 +3787,NC(N)=NCCC[C@H](NC(=O)C1CCCC1)C(=O)COc1c(F)c(F)cc(F)c1F,16 +3788,NC(N)=NS(=O)(=O)c1ccc(N)cc1,33 +3789,NC(N)=N[C@@H](CC(=O)O)C(=O)O,5 +3790,NC1(C(=O)N[C@@H](CCO)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1,15 +3791,NC1(Cc2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1,21 +3792,NC1=NC(=O)C2C(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)=CN=C2N1,15 +3793,NC1=N[C@@](c2cccc(-c3cncnc3)c2)(c2ccnc(C(F)F)c2)c2cccc(F)c21,5 +3794,NC1CCCN(C(=O)C2CCC2)C1,5 +3795,NC1CN(c2nc3ccccc3[nH]2)C1,8 +3796,NCC(=O)N1C[C@H](NC(=O)c2ccccc2)C[C@H]1C(=O)O,13 +3797,NCC(=O)N[C@@H](CCC(N)=O)C(=O)O,10 +3798,NCC1CCCN1C(=O)c1ccc(Br)cc1F,5 +3799,NCC1CCN(CC(=O)Nc2cc(Cl)ccc2Cl)C1,5 +3800,NCCC1CCN(C(=O)Nc2cccc(F)c2)CC1,12 +3801,NCCCCC(N)C(=O)O,8 +3802,NCCCC[C@@H](N)C(=O)O,13 +3803,NCCCC[C@H](N)C(=O)O,20 +3804,NCCCC[C@H](NC(=O)[C@@H](Cc1cc(Br)c(O)c(Br)c1)NC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1)C(=O)N1CCN(c2ccncc2)CC1,6 +3805,NCCCC[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CN)C(=O)O,5 +3806,NCCNC(=O)NCC1(N)C2CC3CC(C2)CC1C3,5 +3807,NCCNC(=O)c1ncsc1-c1cccc(F)c1,8 +3808,NCCNS(=O)(=O)c1ccc(Cl)c2ccncc12,13 +3809,NCCc1ccc(C(=O)NC[C@]23CNC[C@@]2(C(F)(F)F)C3)cc1,10 +3810,NCCn1cc(C(=O)NCCC2CCCCC2)nn1,5 +3811,NC[C@@H]1CN(Cc2csc(-c3ccc(C(N)=O)cc3)n2)C[C@H]1c1ccccc1,8 +3812,NC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1,8 +3813,NCc1ccc(-c2cc3c(c(S(=O)(=O)Nc4ccsc4C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)c2)OCC3)cc1,5 +3814,NCc1ccc2c(c1)nc(CN1C(=O)C3(CC3)c3ccc(F)cc31)n2CCCC(F)(F)F,5 +3815,NNC(=O)CSc1ccccc1[N+](=O)[O-],5 +3816,NNC(=O)CSc1nc2scc(-c3ccccc3)c2c(=O)n1-c1ccccc1,8 +3817,NS(=O)(=O)Cc1ccc(C(=O)Nc2cc(-c3cc(F)cc(F)c3)[nH]n2)cc1,16 +3818,NS(=O)(=O)Cc1noc2ccccc12,10 +3819,NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(-c4cccc(SC(F)(F)F)c4)nn23)[C@H](O)[C@@H]1O,28 +3820,NS(=O)(=O)c1cc(NC(=O)Cc2ccccc2)ccc1Oc1cccc(Cl)c1,7 +3821,NS(=O)(=O)c1ccc(CCNC(=O)C(Sc2ccccc2)c2ccccc2)cc1,18 +3822,NS(=O)(=O)c1ccc(CCNCC#Cc2ccccc2)cc1,8 +3823,NS(=O)(=O)c1ccc(N2CCCC(OCC(F)(F)F)C2)c(C(=O)O)c1,10 +3824,NS(=O)(=O)c1ccc(NC(=S)NCC2CCCO2)cc1,18 +3825,N[C@@H](CCC(=O)Nc1ccc([N+](=O)[O-])cc1)C(=O)O,13 +3826,N[C@@H](CS)C(=O)O,10 +3827,N[C@@H](Cc1c[nH]c2cc(Br)ccc12)C(=O)O,5 +3828,N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O,29 +3829,N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O,90 +3830,N[C@@H](Cc1ccc(O)c(Cl)c1)C(=O)O,13 +3831,N[C@@H](Cc1ccccc1)C(O)(c1ccccc1)c1ccccc1,13 +3832,N[C@@H]1c2ccccc2CC12CCNCC2,5 +3833,N[C@@H]1c2cccnc2[C@H](OC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)CC[C@H]1c1cccc(F)c1F,22 +3834,N[C@@]1(C(=O)O)CC[C@H]2[C@H](C(=O)O)[C@H]21,4 +3835,N[C@](CC1c2ccccc2Oc2ccccc21)(C(=O)O)[C@H]1C[C@@H]1C(=O)O,12 +3836,N[C@](CCCCB(O)O)(CCN1CCCCC1)C(=O)O,13 +3837,Nc1c(C(=O)NCc2ccccc2)nnn1Cc1ccccc1,5 +3838,Nc1c(C(=O)Nc2cccc(NC(=O)c3cccs3)c2)cnn1-c1ccccn1,20 +3839,Nc1c(C(=O)O)ccnc1-c1ccccc1,16 +3840,Nc1cc(F)ccc1NC(=O)c1ccc(CNC(=O)/C=C/c2cccnc2)cc1,23 +3841,Nc1cc2c(cc1N)C1CC2CN(C(=O)C(F)(F)F)C1,8 +3842,Nc1ccc(-c2cccc(C(=O)Nc3cnc4nc(N5CCOCC5)oc4c3)n2)cn1,5 +3843,Nc1ccc(/C=C/c2cccc(C(=O)O)n2)cc1,8 +3844,Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1,13 +3845,Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1,13 +3846,Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,36 +3847,Nc1ccc([N+](=O)[O-])cc1C(=O)O,5 +3848,Nc1cccnc1S(=O)(=O)c1cccc(C(F)(F)F)c1,8 +3849,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1,45 +3850,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1,61 +3851,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,10 +3852,Nc1nc(-c2ccccc2)nn1S(=O)(=O)c1ccccc1,8 +3853,Nc1nc(=O)c2c(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c[nH]c2[nH]1,36 +3854,Nc1nc(=O)c2nc(Br)n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1,10 +3855,Nc1nc(=O)c2ncn(COCCO)c2[nH]1,23 +3856,Nc1nc(C2CC2)c(C(=O)O)s1,5 +3857,Nc1nc(CC(=O)Nc2ccc(CCNCC(O)c3ccccc3)cc2)cs1,17 +3858,Nc1nc(CC(=O)Nc2ccc(CCNC[C@H](O)c3ccccc3)cc2)cs1,24 +3859,Nc1nc(NCCNc2ncc(-n3ccnc3)c(-c3ccc(Cl)cc3Cl)n2)ccc1[N+](=O)[O-],23 +3860,Nc1nc(NCc2ccccc2)nc(-c2ccccc2CO)n1,10 +3861,Nc1nc2cc3c(cc2cc1C(=O)Nc1ccccc1)OCO3,16 +3862,Nc1ncc(-c2ccnc(Nc3ccncc3)n2)c(CC2CC2)n1,6 +3863,Nc1ncc(C(=O)O)cc1-c1ccccc1,8 +3864,Nc1ncc2c(c1C(=O)O)CCC2,26 +3865,Nc1nccc(-c2c[nH]c3ccc(Br)cc23)n1,13 +3866,Nc1nccc(Oc2ccc(NC(=O)c3c[nH]cc(-c4ccc(F)cc4)c3=O)cc2F)c1Cl,14 +3867,Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCCC1,8 +3868,Nc1ncnc2c1c(-c1cnc3[nH]ccc3c1)nn2C1CCCC1,8 +3869,Nc1ncnc2c1ncn2C1OC(COP(=O)(O)OP(=O)(O)OCC(O)C(O)C(O)C=O)C(O)C1O,18 +3870,Nc1nn2cc(F)cnc2c1C(=O)Nc1cncc(F)c1N1CCC(C(=O)N2CCN(C3COC3)CC2)CC1,8 +3871,Nc1sc(-c2ccccc2)cc1C(=O)Nc1ccc(F)cc1,13 +3872,O=C(/C=C/CCc1ccc(O)cc1)CCc1ccc(O)cc1,5 +3873,O=C(/C=C/c1ccc(Cl)c(O)c1)OCCc1ccc(F)cc1,8 +3874,O=C(/C=C/c1ccc(O)c(O)c1)OC1C(O)C=C(C(=O)O)OC1C(O)CO,10 +3875,O=C(/C=C/c1ccc(O)c(O)c1)O[C@H]1[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@@]2(CO)O[C@@H]12,9 +3876,O=C(/C=C/c1ccc(O)cc1)CCCCc1ccc(O)cc1,10 +3877,O=C(/C=C/c1ccc2ccc(C(F)(F)F)cc2n1)c1ccncc1,7 +3878,O=C(/C=C/c1ccccc1)NC(NC(=S)Nc1cccc2cccnc12)C(Cl)(Cl)Cl,13 +3879,O=C(/C=C/c1ccccc1)OC1C(O)CC(O)(C(=O)O)CC1O,8 +3880,O=C(/C=C/c1ccccc1)O[C@H]1C[C@](O)(C(=O)O)C[C@H](O)[C@H]1O,5 +3881,O=C(/C=C/c1cccnc1)NCCCCC1CCN(C(=O)c2ccccc2)CC1,13 +3882,O=C(/C=C/c1cncc(F)c1)c1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O,16 +3883,O=C(C#Cc1ccccc1)NCCOc1ccccc1Cc1ccccc1,10 +3884,O=C(C(c1ccccc1)c1ccccc1)N1CCC(Oc2ccncc2Cl)C1,11 +3885,O=C(C1CC1)N1CCCc2ccc(NS(=O)(=O)c3ccc(Br)cc3)cc21,9 +3886,O=C(C1CC1)N1CCN(c2ncnc3ccc(F)cc23)CC1,8 +3887,O=C(C1CCC(OCC2CCCO2)CC1)N1CCC(c2ccccc2)CC1,8 +3888,O=C(C1CCCC1)N1CCN(CC(O)C2CC2)CC1,13 +3889,O=C(C1CCCC1)N1CCN=C1SCc1ccc(Cl)cc1,8 +3890,O=C(C1CCCCC1)N1CCN(CC(O)c2ccco2)CC1,13 +3891,O=C(C1CCCCN1C(=O)c1ccc(N2CCCC2)nn1)N1CCOCC1,5 +3892,O=C(C1CCCCO1)N1CCC(COc2cccc(C(F)(F)F)n2)CC1,8 +3893,O=C(C1CCCN(Cc2nnc(C3CCOC3)o2)C1)N1CCSCC1,8 +3894,O=C(C1CCCN1C(=O)Cc1ccccc1)N1CCC(n2ccnc2)CC1,8 +3895,O=C(C1CCCN1C(=O)c1ccccc1OC(F)F)N1CC(C2CCOCC2)C1,5 +3896,O=C(C1CCCO1)N1N=C(c2ccco2)CC1c1ccc(Br)cc1,5 +3897,O=C(C1CCOCC1)N1CCCCC(c2ccc(F)cc2)C1,12 +3898,O=C(C1CCc2ccccc2O1)N1CCC(COc2ccc(C3CC3)nn2)CC1,8 +3899,O=C(C1CCc2cn[nH]c2C1)N1CCCC(Cn2ccnn2)C1,13 +3900,O=C(C1CN(c2ccnc3ccccc23)CCO1)N1CCCC1,5 +3901,O=C(C1COc2ccccc2O1)N1CC(OCC2CCOC2)C1,8 +3902,O=C(C1COc2ccccc2O1)N1CCC(COc2ccncc2Cl)CC1,5 +3903,O=C(C1OCCc2ccccc21)N1CCC(c2ccc3cccnc3n2)CC1,5 +3904,O=C(CC(C(=O)O)N1CCOCC1)Nc1ccc(F)cc1F,28 +3905,O=C(CC(F)(F)F)Nc1cccc(-c2cn3c(n2)CCCC3)c1,14 +3906,O=C(CC(c1ccccc1)c1ccccc1)NCCS(=O)(=O)N1CCc2ccccc2C1,21 +3907,O=C(CC(c1ccccc1)c1ccccc1)Nc1nc2ccccc2s1,13 +3908,O=C(CC(c1ccsc1)n1cccc1)NCCc1cnc[nH]1,28 +3909,O=C(CC(c1ccsc1)n1cccc1)NCCn1cccn1,21 +3910,O=C(CC(c1ccsc1)n1cccc1)NCCn1ccnc1,13 +3911,O=C(CC1(Cn2cccc2)CCCCC1)Nc1ccc2c(c1)OCC(=O)N2,22 +3912,O=C(CC1(n2cccc2)CCSCC1)NC(c1ccccc1)c1nc2ccccc2[nH]1,23 +3913,O=C(CC1CC1)NS(=O)(=O)N1CCc2sccc2C1,13 +3914,O=C(CC1CC2CCC(C1)N2)Nc1ccc(OC2CCCC2)cc1,8 +3915,O=C(CC1CCCCC1)NCC1CC(=O)N(c2ccccc2)C1,21 +3916,O=C(CC1CCN(CC2CC2)CC1)c1ccc(F)cc1,8 +3917,O=C(CC1CCS(=O)(=O)C1)Nc1ccc(Br)cn1,10 +3918,O=C(CCC(=O)N/N=C/c1ccc(Br)s1)NCc1ccccc1,10 +3919,O=C(CCC(=O)N1CCc2sccc2C1)NC(C(=O)O)c1ccccc1F,12 +3920,O=C(CCC(=O)c1ccccc1)Nc1ccccc1-c1cn2c(n1)CCCC2,13 +3921,O=C(CCC1CCCC1)Nc1ccc(CC(=O)NC2CC2)cc1,15 +3922,O=C(CCC1CCCCO1)N1CCN(c2cc(C3CC3)[nH]n2)CC1,8 +3923,O=C(CCC1CCCOC1)NS(=O)(=O)Cc1cccc(F)c1,8 +3924,O=C(CCCC/C=C/c1ccc2c(c1)OCO2)N1CCCCC1,13 +3925,O=C(CCCCCCC(=O)Nc1ccccc1)NO,42 +3926,O=C(CCCCCCCCc1ccc(O)c(O)c1)c1c(O)cccc1O,8 +3927,O=C(CCCCCCCCc1ccc(O)cc1)c1c(O)cccc1O,8 +3928,O=C(CCCCCCCCc1ccccc1)c1c(O)cc(O)cc1O,13 +3929,O=C(CCCCCNC(=O)c1cnccn1)NC(Cc1ccccc1)c1nc2ccccc2[nH]1,13 +3930,O=C(CCCN1C(=O)c2ccccc2C1=O)Nc1nccs1,13 +3931,O=C(CCCN1CC=C(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1,20 +3932,O=C(CCCNC(=O)N1CC(=O)Nc2ccccc21)NCc1ccc2c(c1)OCO2,23 +3933,O=C(CCCOc1ccc(Cl)cc1Cl)NC1CCCCCC1,5 +3934,O=C(CCCOc1ccc(Cl)cc1Cl)NCc1ccncc1,21 +3935,O=C(CCCOc1ccc(Cl)cc1Cl)Nc1nccs1,13 +3936,O=C(CCCS(=O)(=O)c1ccc(F)cc1)Nc1cccc(Cl)c1Cl,18 +3937,O=C(CCCc1c[nH]c2ccccc12)N[C@@H]1CC(Cn2ccnc2)C[C@H]1O,18 +3938,O=C(CCCc1ccc2[nH]c(=O)[nH]c2c1)N1CC2(CCC2)c2c(F)cccc21,18 +3939,O=C(CCCn1cnnn1)N1CCCC1c1nc2ccccc2[nH]1,24 +3940,O=C(CCN1C(=O)c2ccccc2S1(=O)=O)N1CCN(c2ccccc2F)CC1,5 +3941,O=C(CCOc1ccccc1)N(Cc1ccccn1)c1nc2c(F)cccc2s1,5 +3942,O=C(CCc1cc(Cl)no1)N(CCS(=O)(=O)N1CCCCCC1)Cc1ccncc1,10 +3943,O=C(CCc1ccc(O)cc1)CC(CCc1ccc(O)cc1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,22 +3944,O=C(CCc1cccc(Cl)c1)N1CCCC(Oc2ccncc2)C1,5 +3945,O=C(CCc1ccccc1)N(CCCN1CCOCC1)c1nc2ccccc2s1,8 +3946,O=C(CCc1ccccc1)N/N=C/c1ccc2cccc(O)c2n1,16 +3947,O=C(CCc1ccccc1)N/N=C/c1cccc(Cl)c1Cl,16 +3948,O=C(CCc1ccccc1)N1CCC(Oc2ccncc2Cl)CC1,8 +3949,O=C(CCc1ccccc1)Nc1cnc(-c2cccnc2)nc1,19 +3950,O=C(CCc1ccccc1)c1c(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O,16 +3951,O=C(CCc1ccccc1F)N(CCc1cccs1)Cc1ccoc1,8 +3952,O=C(CCc1nnc2ccc(N3CCC4(CC3)OCCO4)nn12)N1CCN(c2ccccn2)CC1,5 +3953,O=C(CCn1[nH]c(=O)c2ccccc2c1=O)OC1CCCCC1,13 +3954,O=C(CCn1ccc2ccccc21)NC(Cc1ccccc1)c1nc2ccccc2[nH]1,18 +3955,O=C(CCn1ccc2cccnc21)N[C@@H]1CC(Cn2cccn2)C[C@H]1O,22 +3956,O=C(CN1C(=O)C2CCCC2=Nc2ccccc21)NC1CCc2ccccc21,5 +3957,O=C(CN1CCC(Cc2cccnc2)CC1)Nc1nccs1,8 +3958,O=C(CN1CCC(OCCO)CC1)Nc1ccc(N2CCCCC2)nc1,8 +3959,O=C(CN1CCC(c2nnc(C(F)(F)F)o2)CC1)Nc1cccc(Cl)c1,21 +3960,O=C(CN1CCC2(CC1)N=C(c1ccc(Br)cc1)C(=O)N2)NCc1ccccc1Cl,15 +3961,O=C(CN1CCC2(CC1)N=C(c1cccc(F)c1)C(=O)N2)Nc1ccc(F)c(Cl)c1,19 +3962,O=C(CN1CCC2(CC1)NC(=O)N(Cc1ccc(F)cc1)C2=O)NCCc1ccccc1,25 +3963,O=C(CN1CCCCCC1)N/N=C/c1cccc(C(F)(F)F)c1,8 +3964,O=C(CN1CCCCCC1)Nc1cccc(NC(=O)C2CCN(c3nc4ccccc4o3)CC2)c1,15 +3965,O=C(CN1CCN(C(=O)c2ccco2)CC1)Nc1cc(C(F)(F)F)ccc1Cl,5 +3966,O=C(CN1CCN(CC(O)c2ccco2)CC1)NCc1ccco1,5 +3967,O=C(CN1CCN(c2ccc(F)cc2)C1=O)NCC(F)(F)F,25 +3968,O=C(CN1CCN(c2cccc(Cl)c2)C1=O)NCc1cccnc1,21 +3969,O=C(CN1CCN(c2ccccn2)CC1)N1CC(Cc2ccccc2)C1,8 +3970,O=C(CN1CCOC(c2cccc(F)c2)C1)Nc1nccs1,8 +3971,O=C(CN1CCOC2(CCCCCC2)C1)Nc1nccs1,8 +3972,O=C(CN1CCOCC1)NCCc1nc(C2CCCCC2)cs1,8 +3973,O=C(CN1N=C2Sc3ccccc3N2CC1=O)c1ccc(F)cc1,5 +3974,O=C(CNC(=O)C1CCCCC1)Nc1nc2ccccc2[nH]1,13 +3975,O=C(CNS(=O)(=O)c1ccc(Cl)cc1)OCc1ccccc1,5 +3976,O=C(CNc1cccc(Cl)c1)NC1CCCN(c2ncnc3[nH]ccc23)C1,5 +3977,O=C(COC(=O)c1ccc(O)cc1O)c1ccc2ccccc2c1,13 +3978,O=C(COCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)Nc1ccc(Cl)cc1C(=O)O,16 +3979,O=C(COc1ccc(Br)cc1)N1CCCc2ccccc21,5 +3980,O=C(COc1ccc(C2CCCCC2)cc1)NCc1ccco1,8 +3981,O=C(COc1ccc(Cl)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,16 +3982,O=C(COc1ccc(Cl)cc1Cl)N1CCC(Oc2ccncn2)C1,5 +3983,O=C(COc1ccc(F)cc1)N1CCCC1CO,8 +3984,O=C(COc1ccc(F)cc1)Nc1cnn(C2CCOCC2)c1,21 +3985,O=C(COc1ccc2c(-c3ccccc3)cc(=O)oc2c1)NC(Cc1c[nH]c2ccccc12)C(=O)O,10 +3986,O=C(COc1cccc(Cl)c1)N/N=C/c1ccc2c(c1)OCO2,10 +3987,O=C(COc1cccc2c1CCN(Cc1ccc(Br)cc1)C2=O)N1CCCC1,5 +3988,O=C(COc1cccc2ccccc12)N/N=C/c1cccnc1,13 +3989,O=C(COc1ccccc1)N1CC2CN(S(=O)(=O)c3ccc(F)cc3)CC(C1)O2,5 +3990,O=C(COc1ccccc1)N1CCC(CNS(=O)(=O)Cc2cccc(F)c2)CC1,24 +3991,O=C(COc1ccccc1F)N1CCCCCC1c1ncon1,8 +3992,O=C(COc1ccccc1F)NCCc1ccc(-c2ccoc2)s1,5 +3993,O=C(COc1ncccn1)NCc1nccc(N2CCCC2)n1,10 +3994,O=C(CSC1CCCC1)N1CCc2sc(Cl)cc2C1,5 +3995,O=C(CSC1CCCC1)NCc1ccnc(-c2ccco2)c1,5 +3996,O=C(CSCc1c(Cl)cccc1Cl)NCCSCc1ccco1,5 +3997,O=C(CSCc1cc(=O)[nH]c(=O)[nH]1)Nc1ccc(Cl)cc1,18 +3998,O=C(CSCc1ccccc1)NCC1(O)CCCc2sccc21,18 +3999,O=C(CSCc1ccccc1)NCC1(c2ccsc2)CC1,13 +4000,O=C(CSc1ccc(-c2ccccn2)nn1)N1CCCCC1,5 +4001,O=C(CSc1ccc(-c2ccncc2)nn1)N1CCCCC1,13 +4002,O=C(CSc1ccc(Cl)cc1)Nc1ccc2c(c1)OCO2,22 +4003,O=C(CSc1ccc2ccccc2c1)Nc1nncs1,13 +4004,O=C(CSc1ccccn1)N/N=C/c1ccc(Cl)c(Cl)c1,13 +4005,O=C(CSc1ccnc2cc(Cl)ccc12)c1ccccc1,8 +4006,O=C(CSc1nc2scc(-c3cccs3)c2c(=O)n1-c1ccccc1)N1CCCC1,8 +4007,O=C(CSc1nccn2nc(-c3ccc(F)cc3)cc12)Nc1ccc(F)cc1F,5 +4008,O=C(CSc1ncn(-c2ccccc2)n1)Nc1nc(-c2ccc(Br)cc2)cs1,8 +4009,O=C(CSc1ncnc2sc3c(c12)CCC3)Nc1cccc(C(F)(F)F)c1,26 +4010,O=C(CSc1nnc(-c2cccnc2)o1)Nc1ccccn1,10 +4011,O=C(Cc1c(F)cccc1Cl)N1CC(CO)C1,8 +4012,O=C(Cc1c(F)cccc1Cl)NC1CN(c2ccccn2)C1,8 +4013,O=C(Cc1c[nH]c2ncccc12)NCc1cc(Cl)ccn1,13 +4014,O=C(Cc1cc(-c2ccccc2)on1)N1CCOCC1CCO,9 +4015,O=C(Cc1ccc(C(F)(F)F)cc1)N1CC2CN(c3nccs3)CC2C1,8 +4016,O=C(Cc1ccc(Cl)cc1)N1CCN(c2ccc(Cl)cc2)CC1,8 +4017,O=C(Cc1ccc(Cl)cc1)NC1CC(=O)N(c2ccccc2)C1,29 +4018,O=C(Cc1ccc(F)cc1)N1CCCN(c2ncccc2-c2nc(C3CC3)no2)CC1,8 +4019,O=C(Cc1ccc(F)cc1)N1CCN(c2nc(-c3ccsc3)cs2)CC1,5 +4020,O=C(Cc1ccc(F)cc1F)NC1CN(c2cnccn2)C1,18 +4021,O=C(Cc1ccc(NC(=O)C2CC2)cc1)NCc1cccs1,18 +4022,O=C(Cc1ccc2c(c1)CCC2)N1CCC(c2nnc3n2CCC3)CC1,8 +4023,O=C(Cc1ccc2ccccc2c1)Nc1ccc2c(c1)OCO2,5 +4024,O=C(Cc1cccc(C(F)(F)F)c1)N1CCC(Oc2ccc(Br)cn2)C1,8 +4025,O=C(Cc1cccc2ccccc12)NCc1cncc(-c2ccsc2)c1,19 +4026,O=C(Cc1cccc2ccccc12)NCc1cnn2c1CCCC2,5 +4027,O=C(Cc1cccc2ccccc12)Nc1ccc2scnc2c1,19 +4028,O=C(Cc1ccccc1)N1CCC(c2nc3ccccc3[nH]2)CC1,25 +4029,O=C(Cc1ccccc1)NNC(=O)Nc1cccc(Cl)c1,18 +4030,O=C(Cc1ccccc1)Nc1cc(OCc2ccccc2)ncn1,8 +4031,O=C(Cc1ccccc1)Nc1ccc2c(c1)oc1ccccc12,21 +4032,O=C(Cc1ccccc1)Nc1ncc(Cc2ccccc2)s1,13 +4033,O=C(Cc1ccccc1)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,10 +4034,O=C(Cc1ccccc1Br)N1CCN(c2ccnc(C(F)(F)F)c2)C(=O)C1,15 +4035,O=C(Cc1ccccc1Cl)NCc1cncc(-c2ccco2)c1,5 +4036,O=C(Cc1ccccc1Cl)NNC(=O)Nc1ccccc1,13 +4037,O=C(Cc1ccccc1F)N1CCc2c(nc3cc[nH]n3c2=O)C1,5 +4038,O=C(Cc1ccccc1F)NCC(=O)Nc1nc2ccccc2[nH]1,16 +4039,O=C(Cc1cccnc1)N1CCC(Oc2ccncc2Br)C1,5 +4040,O=C(Cc1cccnc1)NCCn1nc(C(F)(F)F)ccc1=O,16 +4041,O=C(Cc1cccs1)NC1CCC(Oc2ccccn2)CC1,5 +4042,O=C(Cc1cccs1)NCCn1nc(-c2ccco2)ccc1=O,8 +4043,O=C(Cc1ccsc1)N1CCCN(C2CCSC2)CC1,8 +4044,O=C(Cc1ccsc1)NCCn1ccc(-c2cnccn2)n1,26 +4045,O=C(Cc1coc2ccc3ccccc3c12)NCc1ccco1,5 +4046,O=C(Cc1csc(Cc2ccc(F)cc2)n1)NCCCCN1CCN(c2ccccc2)CC1,5 +4047,O=C(Cc1csc(Nc2cccc(Cl)c2)n1)NCCc1ccccc1,21 +4048,O=C(Cc1n[nH]c(=O)c2ccccc12)N[C@H](CO)Cc1ccccc1,10 +4049,O=C(Cc1nnc(-c2cnc(NC3Cc4ccccc4C3)nc2)o1)N1CCc2n[nH]nc2C1,17 +4050,O=C(Cn1c(NCCCO)nc2ccccc21)c1cccs1,18 +4051,O=C(Cn1cc(-c2cnc3ccccc3c2)nn1)N1CCCC1,8 +4052,O=C(Cn1cccc1)N1CCc2nc3ccc(F)cn3c(=O)c2C1,8 +4053,O=C(Cn1cccc1)NC1CCC(Oc2ncccn2)CC1,5 +4054,O=C(Cn1ccn2nccc2c1=O)NCc1ccc(Cl)cc1,10 +4055,O=C(Cn1ccnc1-c1ccnc(N2CCSCC2)c1)NC1CCCC1,15 +4056,O=C(Cn1cnc(-c2ccc(Cl)cc2)cc1=O)NC1CCCC1,15 +4057,O=C(Cn1cnc(-c2ccc(F)cc2)cc1=O)NCCc1c[nH]c2ccccc12,18 +4058,O=C(Cn1cnc(-c2ccccc2)cc1=O)N1CCCCCC1,8 +4059,O=C(Cn1cnc2ccccc2c1=O)NNC(=O)c1ccccc1,16 +4060,O=C(Cn1cnc2ccccc2c1=O)N[C@@H](Cc1ccccc1)C(=O)O,13 +4061,O=C(Cn1cnc2ccccc2c1=O)c1ccc2ccccc2c1,5 +4062,O=C(Cn1cnnn1)N1CCN(C(=O)NC2CCc3c(Cl)cccc32)CC1,10 +4063,O=C(Cn1cnnn1)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nncs3)CS[C@H]12,5 +4064,O=C(Cn1nc(-c2cccnc2)n(C2CC2)c1=O)Nc1ccc(OC(F)(F)F)cc1,25 +4065,O=C(Cn1nc(C(=O)N2CCOCC2)c2ccccc21)Nc1ccc(F)cc1F,24 +4066,O=C(Cn1nc(C2CC2)ccc1=O)NCCCc1ccccc1,7 +4067,O=C(Cn1nc2c(c1NC(=O)COc1ccc(Cl)cc1)CSC2)NCc1ccc(F)cc1,10 +4068,O=C(Cn1nc2n(c1=O)CCCCC2)Nc1cnccc1Oc1ccccc1,8 +4069,O=C(Cn1ncc2ccccc2c1=O)N[C@@H](Cc1ccccc1)C(=O)O,13 +4070,O=C(Cn1ncc2cccnc21)N1CCCCCCC1,5 +4071,O=C(Cn1ncccc1=O)N1CCC(Cc2ccccc2)CC1,5 +4072,O=C(Cn1ncccc1=O)N1CCC(Oc2cnccn2)C1,5 +4073,O=C(Cn1nnc(-c2ccccc2)n1)N/N=C/c1ccccc1C(F)(F)F,13 +4074,O=C(Cn1nnc(-c2ccccc2)n1)NC1CCc2ncnn2C1,26 +4075,O=C(Cn1nnc2ccccc21)N1CCCCCC1c1ccccc1,8 +4076,O=C(Cn1nnc2ccccc21)NNC(=S)NCc1ccccc1,10 +4077,O=C(N/N=C/c1ccc(Sc2ccccn2)o1)c1cccc(F)c1,21 +4078,O=C(N/N=C/c1cccc(O)c1)c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1,13 +4079,O=C(N/N=C/c1cccc2ccccc12)c1cc2ccccc2o1,19 +4080,O=C(N/N=C/c1ccoc1)c1cc(C2CC2)nc2ccccc12,19 +4081,O=C(N1CC(Cn2cncn2)C1)C1(c2cccs2)CCCC1,8 +4082,O=C(N1CC(n2nc(-c3cccc(F)c3)ccc2=O)C1)C1(c2ccccc2)CCOCC1,8 +4083,O=C(N1CCCC1)N1CCN(c2nc3ccccc3o2)CC1,8 +4084,O=C(N1CCN(Cc2cscn2)CC1)C1(O)CCCC1,5 +4085,O=C(N=c1c(Cl)cn(O)cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1,27 +4086,O=C(NC(=S)NCc1cccnc1)c1ccc2c(c1)OCCO2,8 +4087,O=C(NC(=S)Nc1ccccc1F)c1ccc2ccccc2c1,5 +4088,O=C(NC(C(=O)O)n1nnc2ccccc21)OCc1ccccc1,10 +4089,O=C(NC(CN1CCCC1=O)c1ccccc1)C1CCCN(C(=O)Cc2ccc(F)cc2)C1,21 +4090,O=C(NC(CO)Cc1c[nH]c2ccccc12)c1ccc(Cl)cc1,18 +4091,O=C(NC(Cc1ccccc1)C(=O)N1CCCC1)C(O)C(O)c1nc2ccccc2s1,18 +4092,O=C(NC(Cc1ccccc1)c1n[nH]c(=O)[nH]1)C1CC1,13 +4093,O=C(NC1(C(=O)O)CC1)c1cc2c(s1)CCC2,13 +4094,O=C(NC1(C(=O)O)CC1)c1cc2ccccc2o1,21 +4095,O=C(NC1(C(F)F)CC1)c1nc(C2CC2)n(-c2ccccc2)n1,13 +4096,O=C(NC1(CCO)CCOCC1)c1cccc2[nH]c(C(F)F)nc12,14 +4097,O=C(NC1CC(=O)N(c2cccc(F)c2)C1)N1CCC(O)CC1,18 +4098,O=C(NC1CC(c2cccc(Cl)c2)C1)c1cc2ccccc2c(=O)[nH]1,13 +4099,O=C(NC1CC(c2ccccc2F)C1)N1CC(CO)C1,10 +4100,O=C(NC1CC1)C1CCN(Cc2cc3ccccc3n2Cc2cccc(Cl)c2)CC1,8 +4101,O=C(NC1CC1)C1CN(Cc2c(F)cccc2Cl)CCO1,8 +4102,O=C(NC1CC1)C1CN(Cc2nnc(C(F)(F)F)o2)CCO1,8 +4103,O=C(NC1CC1)N1CCC(c2noc(C(F)F)n2)CC1,5 +4104,O=C(NC1CCC(C(=O)O)CC1)c1cnnn1-c1ccccc1Cl,13 +4105,O=C(NC1CCC(CO)CC1)c1ccc(-c2cn[nH]c2)cn1,13 +4106,O=C(NC1CCC(O)CC1)c1nn(-c2ccccc2F)cc1O,8 +4107,O=C(NC1CCCCC1)C1CCN(Cc2noc(-c3ccc(F)cc3)n2)CC1,8 +4108,O=C(NC1CCCCC1)N(Cc1ccccc1)CC1CCNCC1,5 +4109,O=C(NC1CCCCC1)OCC1CN(C2CCCCC2)C(=O)O1,5 +4110,O=C(NC1CCCCC1)c1cn(CC2CC(=O)N(Cc3ccccc3)C2)nn1,10 +4111,O=C(NC1CCCCC1NC(=O)c1ccco1)c1ccco1,22 +4112,O=C(NC1CCCCCC1)C1CCCN(C(=O)Cc2cccc3ccccc23)C1,5 +4113,O=C(NC1CCCCNC1=O)c1ccccc1-c1ccc(C(F)(F)F)cc1,8 +4114,O=C(NC1CCCN(c2ccccc2F)C1=O)c1cnc2n1CCCC2,8 +4115,O=C(NC1CCCN(c2cccnn2)C1)[C@H]1CCO[C@@H]1c1cccnc1,18 +4116,O=C(NC1CCCn2ncnc21)c1ccccc1OC(F)(F)F,8 +4117,O=C(NC1CCN(C(=O)C2NCCOc3ccccc32)CC1)c1ccc(F)cc1,21 +4118,O=C(NC1CCN(C(=O)CCc2ccccc2)CC1)c1cc(C2CC2)[nH]c(=O)c1,24 +4119,O=C(NC1CCN(C(=O)c2ccccc2F)CC1)c1onc2c1CCCC2,8 +4120,O=C(NC1CCN(C2CCCCC2)C1=O)c1ccnc(-c2ncc[nH]2)c1,16 +4121,O=C(NC1CCN(CC(F)(F)F)CC1)c1cnn2ccncc12,13 +4122,O=C(NC1CCN(Cc2ccccc2)C1=O)N1CCN(C2CC2)C(=O)C1,5 +4123,O=C(NC1CCN(Cc2ccccc2)CC1)c1nnn(-c2ccc(Br)cc2)n1,8 +4124,O=C(NC1CCN(c2cc(C3CC3)[nH]n2)CC1)c1ccco1,5 +4125,O=C(NC1CCOC1)NC1CCC2CCCCC2C1,12 +4126,O=C(NC1CCOCC1)N1CC(n2cnc3ccccc32)C1,9 +4127,O=C(NC1CCc2nc[nH]c2C1)NC1C2CCC1Cc1ccccc1C2,29 +4128,O=C(NC1CN(c2cnccn2)C1)c1cc(F)cc(Cl)c1,21 +4129,O=C(NC1CN(c2cnccn2)C1)c1ccc(Br)o1,13 +4130,O=C(NC1C[C@@H]2C[C@H]1CN2S(=O)(=O)c1ccc2c(c1)CCCC2)c1cccs1,15 +4131,O=C(NCC(=O)N1CCC1)C1CC(=O)N(c2ccc(F)cc2)C1,13 +4132,O=C(NCC(=O)N1CCCc2ccccc21)C1CC12CCS(=O)(=O)CC2,15 +4133,O=C(NCC(=O)N1CCOCC1)c1csc(Br)c1,16 +4134,O=C(NCC(CO)c1ccc(F)cc1)c1nsc2ccccc12,5 +4135,O=C(NCC(O)c1ccoc1)c1ccccc1Br,10 +4136,O=C(NCC(c1ccccc1Cl)c1c[nH]c2ccccc12)c1ccco1,10 +4137,O=C(NCC(c1ccco1)N1CCc2ccccc21)c1cccc(F)c1,20 +4138,O=C(NCC1(C(O)c2ccccc2)CC1)c1c[nH]n2c(=O)ccnc12,12 +4139,O=C(NCC1(N2CCCCC2)CCCCC1)N1C2CCC1CC(O)C2,8 +4140,O=C(NCC1(N2CCOCC2)CCCCC1)N1CCn2cnnc2C1,23 +4141,O=C(NCC1(O)CCOCC1)c1ccc(-c2ccccc2)cc1,23 +4142,O=C(NCC1(c2cccc(Cl)c2)CCOCC1)c1csc(-c2cnccn2)n1,5 +4143,O=C(NCC1(c2ccccc2)CCCC1)c1cc2ccccc2o1,8 +4144,O=C(NCC1(c2cccs2)CC1)c1ccccc1C(F)(F)F,8 +4145,O=C(NCC1(c2ccsc2)CC1)c1ccc(Br)o1,5 +4146,O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(CCCNCCCO)ccc1Cl,10 +4147,O=C(NCC1CC1)C1CCCN(CC(=O)N2CCCC(C(F)(F)F)C2)C1,12 +4148,O=C(NCC1CC1)c1cc(-c2ccn[nH]2)ccc1F,19 +4149,O=C(NCC1CCCCC1)c1ccc2ncnc(N3CCCC3)c2c1,17 +4150,O=C(NCC1CCCN(Cc2ncon2)C1)c1cccc(-n2cncn2)c1,15 +4151,O=C(NCC1CCCO1)NCC1(c2ccsc2)CCCC1,13 +4152,O=C(NCC1CCCO1)c1c[nH]c2ccccc2c1=O,12 +4153,O=C(NCC1CCCO1)c1cccc(OCc2ccccc2)c1,8 +4154,O=C(NCC1CCN(C2CCOC2)CC1)c1ccccc1Cl,8 +4155,O=C(NCC1CCN(C2CCOCC2)CC1)c1cccs1,8 +4156,O=C(NCC1CCN(CC(F)(F)F)C1)Nc1cncc(Cl)c1,26 +4157,O=C(NCC1CCN(CC(F)(F)F)CC1)c1csc(-c2ccccc2)n1,8 +4158,O=C(NCC1CCN(c2ccccn2)CC1)Nc1cccs1,24 +4159,O=C(NCC1CCN(c2ccncc2)CC1)c1ccccc1Cl,8 +4160,O=C(NCC1COCCO1)c1ncccc1Br,8 +4161,O=C(NCCC(=O)N1CCOCC1)c1c(F)ccc(O)c1F,10 +4162,O=C(NCCC(O)c1ccco1)NCc1ccc(Cl)cc1,18 +4163,O=C(NCCC1=CCCC1)N1CCC(c2nc(-c3ccccc3)no2)CC1,8 +4164,O=C(NCCC1=CCCCC1)c1ccccc1Br,8 +4165,O=C(NCCCCc1ccc(Cl)s1)C(O)C1(O)CCC1,16 +4166,O=C(NCCCN1CCC(c2ccccc2)C1)NC1CCCCC1,8 +4167,O=C(NCCCN1CCC2(CC1)OCc1ccccc12)[C@H]1CCCN1Cc1ccccc1,8 +4168,O=C(NCCCN1CCOCC1)c1ccc(Cl)cc1,19 +4169,O=C(NCCCNC(=O)Nc1cccc(C2=NCCN2)c1)Nc1cccc(C2=NCCN2)c1,11 +4170,O=C(NCCCc1ccccc1)Nc1ccc(Cl)c(N2CCCS2(=O)=O)c1,21 +4171,O=C(NCCCn1ccnc1)C(c1ccccc1)c1ccccc1,23 +4172,O=C(NCCCn1ccnc1)c1cn(Cc2ccccc2)nc1OCc1ccccc1,8 +4173,O=C(NCCCn1nc(-c2ccncc2)ccc1=O)c1ccc2ccccc2c1,13 +4174,O=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1cc2cc(F)ccc2[nH]1,21 +4175,O=C(NCCN1CCN(c2ccc(Cl)cc2)CC1)C1CC1,8 +4176,O=C(NCCN1CCN(c2cccc3c2OC[C@H](CO)O3)CC1)c1ccc(F)cc1,13 +4177,O=C(NCCN1CCN(c2ccccc2)CC1)C1CCCC1,8 +4178,O=C(NCCN1CCN(c2ccccn2)CC1)c1cccs1,8 +4179,O=C(NCCN1CCOCC1)c1c[nH]c2c(F)cccc2c1=O,14 +4180,O=C(NCCN1CCOCC1)c1ccc(Cl)cc1,16 +4181,O=C(NCCN1CCS(=O)(=O)CC1)C1CCCCN1C(=O)c1ccco1,21 +4182,O=C(NCCN1c2ccccc2N(C2CC2)S1(=O)=O)c1ccc(N2CCOCC2)cc1,7 +4183,O=C(NCCNc1ccc(-n2cccn2)nn1)C1CCCCC1,47 +4184,O=C(NCCOCCOC(=O)c1ccc(F)c(F)c1)c1ccc(F)c(F)c1,15 +4185,O=C(NCCOc1ccc(Cl)cc1)c1ccc2ccccc2n1,8 +4186,O=C(NCCS(=O)(=O)N1CCN(c2ccccc2F)CC1)c1cc2ccccc2o1,24 +4187,O=C(NCCSc1ccccc1)c1cc(-n2cnnc2)ccc1Cl,18 +4188,O=C(NCCSc1ccccc1)c1ccc2ccccc2n1,8 +4189,O=C(NCCc1c[nH]c2ccccc12)c1ccc(NCC2CC2)nc1,18 +4190,O=C(NCCc1c[nH]c2ccccc12)c1snnc1-c1ccccc1,5 +4191,O=C(NCCc1ccc(-c2cccs2)s1)C1CC=CCC1,8 +4192,O=C(NCCc1ccc(Cl)cc1)C1(c2ccc(F)cc2)CC1,8 +4193,O=C(NCCc1cccc(O)c1)N1CCC(C(=O)N2CCCC2)CC1,15 +4194,O=C(NCCc1ccccc1)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O,8 +4195,O=C(NCCc1ccccc1)N1CCN(Cc2nc(-c3ccco3)cs2)CC1,5 +4196,O=C(NCCc1ccccc1)N1CCN(Cc2nc3cc(-c4ccccc4)ccc3o2)CC1,8 +4197,O=C(NCCc1ccncc1)c1ccc(OC2CCSC2)nc1,26 +4198,O=C(NCCc1cn2ccccc2n1)NC12CC3CC(CC(C3)C1)C2,11 +4199,O=C(NCCc1csc(-c2ccc(Cl)cc2)n1)c1cccs1,8 +4200,O=C(NCCc1csc(-c2ccccc2)n1)c1ccc(F)cn1,8 +4201,O=C(NCCc1n[nH]c(=O)[nH]1)[C@@H]1C[C@H]1c1ccccc1,13 +4202,O=C(NCCn1cc(-c2ccoc2)cn1)NCc1ccc(Cl)cc1,20 +4203,O=C(NCCn1cccc1)c1cccc(Nc2ncccn2)c1,18 +4204,O=C(NCCn1nc(C(F)(F)F)ccc1=O)Nc1ccccc1,13 +4205,O=C(NCCn1ncc2c(=O)n(Cc3ccccc3)cnc21)c1ccccc1C(F)(F)F,16 +4206,O=C(NCCn1ncc2c(N3CCCCCC3)ncnc21)C1CC(=O)N(c2ccccc2)C1,20 +4207,O=C(NCc1c[nH]c(=O)c2ccccc12)N1CCCCC1c1ccc(F)cc1,15 +4208,O=C(NCc1cc2ccccc2[nH]1)c1cc[nH]c(=O)c1,21 +4209,O=C(NCc1ccc(-c2ccsc2)o1)c1ccc(Cl)s1,5 +4210,O=C(NCc1ccc(Cl)cc1)N1CCN(Cc2ccccc2)CC1,5 +4211,O=C(NCc1ccc(Cl)cc1)c1ccccc1C(=O)NCc1ccc(Cl)cc1,23 +4212,O=C(NCc1ccc(Cl)cc1)c1cn2c(n1)COCC2,8 +4213,O=C(NCc1ccc(F)cc1)N1C2CCC1CC(n1cccn1)C2,16 +4214,O=C(NCc1ccc(F)cc1)c1ccc(-c2ccsc2)nc1,19 +4215,O=C(NCc1ccc(F)cc1)c1nnc(CN2CCOC3(CCC3)C2)s1,8 +4216,O=C(NCc1ccc(OC(F)(F)F)cc1)c1cncc(N2CCOCC2)c1,29 +4217,O=C(NCc1ccc2c(c1)OCO2)N1CCCC(Oc2ncc(F)cn2)C1,8 +4218,O=C(NCc1ccc2c(c1)OCO2)c1cccc2ccccc12,5 +4219,O=C(NCc1ccc2c(n1)CCCC2)C1CCN(C(=O)N2CCCC2)CC1,8 +4220,O=C(NCc1cccc(C(F)(F)F)c1)c1cc2n(n1)CCCC2,16 +4221,O=C(NCc1cccc(O)c1)Nc1nc(-c2ccncc2)cs1,13 +4222,O=C(NCc1cccc2ccccc12)N1CC(n2nccn2)C1,5 +4223,O=C(NCc1ccccc1)C1=Cc2cc(Br)ccc2OC=C1,18 +4224,O=C(NCc1ccccc1)[C@@H]1CCCN1C(=O)C1CCCCC1,7 +4225,O=C(NCc1ccccc1-c1ccsc1)Nc1ccccc1,17 +4226,O=C(NCc1ccccc1C(F)(F)F)c1cn2c(n1)CCCC2,8 +4227,O=C(NCc1ccccc1CS(=O)(=O)N1CCOCC1)N1CCCC1c1ccc(F)cc1,16 +4228,O=C(NCc1ccccc1Cl)c1cc(C2CCOCC2)ncn1,10 +4229,O=C(NCc1ccccc1Cn1cncn1)Nc1cn[nH]c1-c1nccs1,13 +4230,O=C(NCc1ccccn1)Nc1nnc(-c2ccco2)o1,10 +4231,O=C(NCc1cccnc1)c1ccccc1C(=O)c1ccccc1,12 +4232,O=C(NCc1cccnc1-c1cccs1)Nc1ccccc1F,21 +4233,O=C(NCc1ccco1)N1CCCC(OCc2nc(C3CC3)no2)C1,5 +4234,O=C(NCc1ccco1)c1cccc(Nc2c(-c3ccccc3)nc3cnccn23)c1,25 +4235,O=C(NCc1cccs1)N1CCc2sc(Cl)cc2C1,15 +4236,O=C(NCc1nc(-c2ccccc2)no1)N1CCCCCC1,5 +4237,O=C(NCc1nc2ccccc2[nH]1)C1CC(=O)N(c2ccc(Cl)cc2)C1,23 +4238,O=C(NCc1ncccc1F)c1coc(CCNCCc2nc3ccccc3[nH]2)n1,8 +4239,O=C(NCc1nccnc1-c1cccs1)OCc1cccnc1,8 +4240,O=C(NCc1nnc2n1CCCC2)c1ccc2ccccc2n1,13 +4241,O=C(NCc1nnnn1-c1ccc(F)cc1)c1cc2ccccc2o1,23 +4242,O=C(NNC1=NC2(CCCC2)Cc2ccccc21)c1ccccc1,8 +4243,O=C(NO)c1cnc(NC2(c3ccccc3)CC2)nc1,10 +4244,O=C(NOCc1cccnc1)C1CCCc2cn[nH]c21,10 +4245,O=C(NS(=O)(=O)CCc1cccc(Cl)c1)C(F)(F)C1CCOCC1,5 +4246,O=C(NS(=O)(=O)Cc1cccnc1)C1CCC2CC2C1,16 +4247,O=C(NS(=O)(=O)N1CCCC1)c1ccc(F)c(Cl)c1,8 +4248,O=C(NS(=O)(=O)c1ccc2c(c1)CCCC2)C(F)(F)C1CCOCC1,6 +4249,O=C(NS(=O)(=O)c1ccc2c(c1)CCO2)C1CCN(C(=O)C2CC2)CC1,10 +4250,O=C(N[C@@H](Cc1ccc2ccccc2c1)C(=O)O)OCc1ccccc1,5 +4251,O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCCCC1)N1CCOCC1,5 +4252,O=C(N[C@@H]1C=C[C@H](CO)C1)c1cccc2cnccc12,18 +4253,O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1)[C@H]1Cc2ccccc2CN1,18 +4254,O=C(N[C@H]1CN2CCC1CC2)c1ccc(Cl)cc1,5 +4255,O=C(Nc1[nH]c(=O)ncc1I)c1ccccc1,16 +4256,O=C(Nc1cc(-c2ccccc2)on1)C1CCCOC1,5 +4257,O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(Cl)ccc1OP(=O)(O)O,13 +4258,O=C(Nc1cc(Cl)cc(Cl)c1)Nc1cc(Cl)cc(Cl)c1,20 +4259,O=C(Nc1cc(Cl)ccc1OCC1CCCO1)c1cccs1,8 +4260,O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1,45 +4261,O=C(Nc1cc2ccccc2nn1)N1C2CCC1CC(CCF)C2,8 +4262,O=C(Nc1ccc(-c2cc3ccccc3o2)cc1)c1ccco1,5 +4263,O=C(Nc1ccc(-c2nc3ccccc3s2)c(O)c1)c1cccnc1,10 +4264,O=C(Nc1ccc(-n2ccc(=O)[nH]2)cc1)N1CCCCCC1,8 +4265,O=C(Nc1ccc(-n2nccn2)nc1)N1CCC(c2cccnc2)CC1,16 +4266,O=C(Nc1ccc(=O)n(Cc2ccccc2Cl)c1)C1CCS(=O)(=O)C1,13 +4267,O=C(Nc1ccc(Br)cc1)C1CCCN(c2ncc(-c3cccc(F)c3)cn2)C1,5 +4268,O=C(Nc1ccc(Br)cn1)c1ccc2c(c1)OCCO2,8 +4269,O=C(Nc1ccc(C(=O)N2CCCCCC2)cc1)C1CCCCC1,19 +4270,O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2ccccc2)cc1,26 +4271,O=C(Nc1ccc(C(F)(F)F)nc1)N1CCS(=O)(=O)CC1,13 +4272,O=C(Nc1ccc(CN2CCCCC2)cc1)c1cccnc1Cl,8 +4273,O=C(Nc1ccc(CN2CCOCC2)cc1)c1cccc2c(Br)cccc12,4 +4274,O=C(Nc1ccc(Cl)c(Cl)c1)NC1CCS(=O)(=O)C1,21 +4275,O=C(Nc1ccc(Cl)cc1)Nc1ccccc1SCc1cc(=O)[nH]c(=O)[nH]1,10 +4276,O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccc(Br)cn1)c1ccco1,16 +4277,O=C(Nc1ccc(Cl)cn1)C(Cc1ccccc1)n1cnnn1,13 +4278,O=C(Nc1ccc(F)cc1)Nc1ccc(Cl)c([N+](=O)[O-])c1,17 +4279,O=C(Nc1ccc(N2CCCCS2(=O)=O)cc1)c1ccccc1C(F)(F)F,21 +4280,O=C(Nc1ccc(NC(=O)C2CCCCC2)cc1)C1CCCCC1,5 +4281,O=C(Nc1ccc(NCc2ccc(Cl)cc2)cc1)c1ccco1,13 +4282,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2ccn[nH]2)c1,78 +4283,O=C(Nc1ccc(OC2CCCC2)nc1)N1CCC(N2CCCC2)C1,5 +4284,O=C(Nc1ccc2c(c1)N(C(=O)C1CC1)CCC2)c1ccc(Br)o1,20 +4285,O=C(Nc1ccc2c(c1)OCCO2)c1ccc(CNS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1,13 +4286,O=C(Nc1ccc2c(c1)oc1ccccc12)c1ccc([N+](=O)[O-])o1,8 +4287,O=C(Nc1ccc2nc(-c3ccccc3)oc2c1)c1ccccc1,11 +4288,O=C(Nc1ccc2ncsc2c1)c1coc(C2CCOCC2)n1,13 +4289,O=C(Nc1cccc(-c2ccc3nncn3n2)c1)C1CCCC1,22 +4290,O=C(Nc1cccc(-c2ccn[nH]2)c1)c1ncnc2c1CCCC2,21 +4291,O=C(Nc1cccc(Cl)c1)C1C2CCCCC21,14 +4292,O=C(Nc1cccc(Cl)c1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1,18 +4293,O=C(Nc1cccc(Cl)c1N1CCCC1)c1cccnc1Cl,8 +4294,O=C(Nc1cccc2ncccc12)c1ccc(-n2cccn2)nc1,15 +4295,O=C(Nc1cccc2ncccc12)c1ncnc2c1CCCC2,8 +4296,O=C(Nc1ccccc1)Nc1cnn(CC2CCOCC2)c1,29 +4297,O=C(Nc1ccccc1)c1ccc(-c2nc3ccccc3o2)cc1,5 +4298,O=C(Nc1ccccc1)c1ccc2noc(-c3ccccc3)c2c1,18 +4299,O=C(Nc1ccccc1)c1sc2cc3c(cc2c1Cl)OCO3,5 +4300,O=C(Nc1ccccc1-c1nc2ccccc2[nH]1)C1CCCCC1,24 +4301,O=C(Nc1ccccc1-c1nc2ccccc2s1)c1ccco1,8 +4302,O=C(Nc1ccccc1C(=O)N1CCCCC1)c1cccs1,5 +4303,O=C(Nc1ccccc1C(=O)Nc1ccncc1)c1ccco1,16 +4304,O=C(Nc1ccccc1C(=O)O)c1ccco1,13 +4305,O=C(Nc1ccccc1C(F)(F)F)N1CCc2nc[nH]c2C1,25 +4306,O=C(Nc1ccccc1C(F)(F)F)N1CCn2cncc2C1,10 +4307,O=C(Nc1ccccc1Cl)C(c1ccccc1)n1cccc1,8 +4308,O=C(Nc1ccccc1Cl)N1CC(Oc2ccncc2)C1,5 +4309,O=C(Nc1ccccc1Cl)N1CCC(c2cc(=O)[nH]c(=O)[nH]2)C1,10 +4310,O=C(Nc1ccccc1F)c1cn2c(n1)CCCC2,8 +4311,O=C(Nc1ccccc1NC(=O)C1CCCCC1)C1CCCCC1,21 +4312,O=C(Nc1ccccc1O)c1cccc(Oc2cnccn2)c1,13 +4313,O=C(Nc1cccn(CC(F)(F)F)c1=O)NC1CC1,5 +4314,O=C(Nc1cccnn1)N1CCC(=Cc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)CC1,8 +4315,O=C(Nc1ccncc1)N1CCC(=Cc2ccccc2F)CC1,13 +4316,O=C(Nc1cn(Cc2ccccc2)nn1)N1CCCCC1C(F)F,8 +4317,O=C(Nc1cnc(-c2ccc(Cl)s2)nc1)N1CC2CC2(C(F)(F)F)C1,19 +4318,O=C(Nc1cnc(Cl)nc1)c1ccc(F)c(F)c1,11 +4319,O=C(Nc1cnc(N2CCCC2)nc1)c1cc(F)cc(F)c1,17 +4320,O=C(Nc1cncc(-c2nc3ccccc3o2)c1)c1cccc(Cl)c1,16 +4321,O=C(Nc1cnn(CC2CCCO2)c1)NC(CN1CCCC1=O)c1ccccc1,16 +4322,O=C(Nc1cnn(Cc2ccncc2)c1)C1CCCN(C(=O)N2CCCC2)C1,18 +4323,O=C(Nc1cnn(Cc2nnc3n2CCCC3)c1)c1ccnn1CC(F)F,21 +4324,O=C(Nc1nc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)cs1)C1CC1,13 +4325,O=C(Nc1nc2c(Cl)cccc2s1)c1ccc[nH]c1=O,13 +4326,O=C(Nc1nc2c(s1)COc1ccccc1-2)c1ccccc1Cl,13 +4327,O=C(Nc1ncc(Cc2cccc(F)c2)s1)N1CCOCC1,13 +4328,O=C(Nc1ncc(Cc2cccc3ccccc23)s1)C1CC1,12 +4329,O=C(Nc1ncc(Cl)cc1Cl)c1ccc2c(c1)OCO2,7 +4330,O=C(Nc1ncnc(-c2ccccc2)c1F)C1CCNCC1,6 +4331,O=C(O)/C(Cc1ccccc1[N+](=O)[O-])=N/Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1,13 +4332,O=C(O)/C(Cc1ccccc1[N+](=O)[O-])=N\Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1,25 +4333,O=C(O)/C=C/C(=O)O,3 +4334,O=C(O)/C=C\C(=O)O,4 +4335,O=C(O)C(c1ccccc1)n1cccn1,8 +4336,O=C(O)C(c1ccsc1)N1CCN(S(=O)(=O)c2ccccc2)CC1,13 +4337,O=C(O)C1(O)CCc2ccccc2C1,8 +4338,O=C(O)C1(c2cc(F)cc(C(F)(F)F)c2)CC1,8 +4339,O=C(O)C1(c2ccc(-c3ccc(Cl)c(Cl)c3)c(F)c2)CC1,6 +4340,O=C(O)C1(c2cccs2)CCOCC1,5 +4341,O=C(O)C1=Cc2cc(Cl)ccc2OC1,6 +4342,O=C(O)C1C2CCC(C2)N1C(=O)NC1CCCCC1,21 +4343,O=C(O)C1CC(=O)N(c2ccccc2Br)C1,13 +4344,O=C(O)C1CC(=O)N(c2nccs2)C1,18 +4345,O=C(O)C1CC(O)(c2cccc(Cl)c2)C1,8 +4346,O=C(O)C1CC(c2cc(F)ccc2F)=NO1,8 +4347,O=C(O)C1CC(c2cccc(Br)c2)=NO1,5 +4348,O=C(O)C1CC2CCC1N2C(=O)c1ccsc1,13 +4349,O=C(O)C1CC=CCC1C(=O)N1CCOCC1,10 +4350,O=C(O)C1CCC(N(Cc2ccccc2)Cc2ccccc2)CC1,8 +4351,O=C(O)C1CCC(NC(=O)C2CCCCCC2)C1,24 +4352,O=C(O)C1CCCCC1C(=O)Nc1ccc2c(c1)CCCC2,13 +4353,O=C(O)C1CCCCC1C(=O)Nc1cccc2c1CCCC2,21 +4354,O=C(O)C1CCCCC1n1cccn1,13 +4355,O=C(O)C1CCCCN1Cc1cn(Cc2ccccc2)nn1,10 +4356,O=C(O)C1CCCN(C(=O)NC2CCCC2)C1,26 +4357,O=C(O)C1CCCN1C(=O)NC1CCCCC1,16 +4358,O=C(O)C1CCCN1S(=O)(=O)c1cccc2cccc(Cl)c12,10 +4359,O=C(O)C1CCCN1c1ncnc2sccc12,16 +4360,O=C(O)C1CCN(C(=O)c2ccc(C(F)(F)F)cn2)C1,18 +4361,O=C(O)C1CCN(C(=O)c2ccc(Oc3ccccc3)o2)CC1,10 +4362,O=C(O)C1CCc2ncncc2C1,24 +4363,O=C(O)C1CN(Cc2ccccc2)CC1C(F)(F)F,16 +4364,O=C(O)C1COc2ccc(Cl)cc21,5 +4365,O=C(O)C1CSC(Cc2ccccc2)C(=O)N1,16 +4366,O=C(O)C1Cc2cc(Cl)ccc2O1,8 +4367,O=C(O)C1c2ccccc2OCCN1C(=O)Cn1nccn1,5 +4368,O=C(O)CC(O)CC(=O)O,4 +4369,O=C(O)CC1C(=O)NCCN1Cc1cccc(C(F)(F)F)c1,17 +4370,O=C(O)CC1C(=O)NCCN1Cc1ccccc1C(F)(F)F,16 +4371,O=C(O)CC1CCC(c2ccc(NC(=O)c3nnc(Nc4ccc(F)c(F)c4)o3)cc2)CC1,12 +4372,O=C(O)CC1CCCCN1S(=O)(=O)c1ccc(Cl)cc1,5 +4373,O=C(O)CC1CCCN1C(=O)c1ccc2cc[nH]c2c1,10 +4374,O=C(O)CCC(=O)N1CCc2[nH]cnc2C1c1cccc2[nH]ccc12,10 +4375,O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21,39 +4376,O=C(O)CCN(C(=O)c1nccc2occc12)C1CCOCC1,13 +4377,O=C(O)CCN(Cc1ccc(Cl)cc1)C(=O)N1CCOCC1,12 +4378,O=C(O)CC[C@H](NC(=O)Cn1nnc2ccccc2c1=O)C(=O)O,10 +4379,O=C(O)CC[C@H](O)C(=O)O,5 +4380,O=C(O)CCc1cc(C(=O)c2ccc(OC3CCCC3)cc2O)ccc1OCc1ccc2c(=O)[nH]oc2c1,13 +4381,O=C(O)CCc1cccc(O)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,13 +4382,O=C(O)CCc1cccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O,10 +4383,O=C(O)CCc1cnco1,5 +4384,O=C(O)CCc1nc2c(=O)[nH]c(SCC(=O)Nc3cccc(Cl)c3)nc2[nH]c1=O,15 +4385,O=C(O)CCc1nc2c(F)cccc2[nH]1,24 +4386,O=C(O)CCc1nccc2c1[nH]c1ccccc12,18 +4387,O=C(O)CCn1ncc2c1CCCC2,14 +4388,O=C(O)CN1CCCNC1=O,18 +4389,O=C(O)CNC(=O)NC1CCCCC1,18 +4390,O=C(O)CNC(=O)c1ccc(F)cc1,8 +4391,O=C(O)CNC(=O)c1ccc(NC(=O)CC2C=CCC2)cc1,13 +4392,O=C(O)CNC(=O)c1cccc(F)c1,5 +4393,O=C(O)CNC(=O)c1ccccc1C(F)(F)F,13 +4394,O=C(O)CNC(=O)c1ccccc1F,10 +4395,O=C(O)CNC(=O)c1cscn1,5 +4396,O=C(O)CNc1cccc(C(F)(F)F)c1,16 +4397,O=C(O)CNc1ccccc1C(F)(F)F,13 +4398,O=C(O)COc1ccccc1C(Nc1ccccn1)c1cc(Cl)c2cccnc2c1O,10 +4399,O=C(O)CS(=O)(=O)CCN1CCC(c2nc3ccccc3s2)CC1,5 +4400,O=C(O)CSCC(=O)NC1CCSC1=O,15 +4401,O=C(O)CSc1cccnc1Sc1ccc(Cl)cc1,10 +4402,O=C(O)CSc1nnc(-c2ccc3c(c2)OCO3)o1,13 +4403,O=C(O)C[C@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21,5 +4404,O=C(O)C[C@H]1CCc2c1[nH]c1ccc(OCc3ccc(C4CCCC4)c(C(F)(F)F)c3)cc21,5 +4405,O=C(O)Cc1c(/C=C/C(=O)O[C@H](Cc2ccc(O)c(O)c2)C(=O)O)ccc(O)c1O,8 +4406,O=C(O)Cc1ccc(-n2cccn2)cc1,13 +4407,O=C(O)Cc1ccc(Nc2nccc(Nc3ccc(O)c(C(=O)O)c3)n2)cc1,13 +4408,O=C(O)Cc1cccc(S(=O)(=O)N2CCC(C3CCCC3)C2)c1,10 +4409,O=C(O)Cc1ccn(-c2ccc(F)cc2)n1,8 +4410,O=C(O)Cc1ccn(-c2ccccc2)n1,8 +4411,O=C(O)Cc1ccn(C2CCCC2)n1,8 +4412,O=C(O)Cc1cn[nH]c1-c1ccccc1,9 +4413,O=C(O)Cc1cnc[nH]1,5 +4414,O=C(O)Cc1cnn(-c2ccccc2)c1,13 +4415,O=C(O)Cc1coc2cc(F)ccc12,5 +4416,O=C(O)Cn1cc(Cl)cn1,5 +4417,O=C(O)Cn1ccc(-c2ccccc2)n1,13 +4418,O=C(O)Cn1cccn1,8 +4419,O=C(O)Cn1ccnc1,10 +4420,O=C(O)Cn1cncc1-c1ccccc1,16 +4421,O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(Cl)cc2Cl)N1,10 +4422,O=C(O)[C@H](CC(=O)N1C[C@H]2CCCC[C@H]2C1)Cc1ccccc1,22 +4423,O=C(O)[C@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(Br)cc1,9 +4424,O=C(O)[C@H]1CCCN1C(=O)C1SCCc2sccc21,16 +4425,O=C(O)[C@H]1CC[C@@H](C2CCN(C(=O)c3cnc4n3CCC4)CC2)O1,10 +4426,O=C(O)c1c2c(nc3ccccc13)/C(=C\c1ccco1)CCC2,13 +4427,O=C(O)c1c[nH]c2cc(Br)c(Br)cc12,5 +4428,O=C(O)c1c[nH]c2cc(Br)ccc12,5 +4429,O=C(O)c1c[nH]c2cc(Cl)ccc12,5 +4430,O=C(O)c1c[nH]c2ccncc2c1=O,21 +4431,O=C(O)c1c[nH]cc1-c1ccc2c(c1)OCCO2,13 +4432,O=C(O)c1cc(-c2ccc3c(c2)CCO3)on1,5 +4433,O=C(O)c1cc(-c2ccccc2)cc(Br)c1O,8 +4434,O=C(O)c1cc(-c2cccs2)[nH]n1,16 +4435,O=C(O)c1cc(-n2cccn2)ccn1,8 +4436,O=C(O)c1cc(-n2ccnc2)ccn1,8 +4437,O=C(O)c1cc(Br)nn1-c1ncccc1Cl,10 +4438,O=C(O)c1cc(C2CC2)c(Cl)s1,4 +4439,O=C(O)c1cc(C2CCCCC2)[nH]n1,20 +4440,O=C(O)c1cc(CCNC(=O)C2CCSCC2)[nH]n1,13 +4441,O=C(O)c1cc(Cc2ccccc2)[nH]n1,18 +4442,O=C(O)c1cc(Cl)ccc1-n1cncn1,16 +4443,O=C(O)c1cc(F)cc2c1CN(S(=O)(=O)N1CCc3ccccc3C1)CC2,8 +4444,O=C(O)c1cc(NCc2ccc3c(c2)OCO3)ccc1Cl,8 +4445,O=C(O)c1cc(Nc2ccnc(Nc3ccccc3)n2)ccc1O,2 +4446,O=C(O)c1cc(O)c2c(c1)[C@H]([C@@H]1c3cc(CO)cc(O)c3C(=O)c3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cccc31)c1cccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1C2=O,8 +4447,O=C(O)c1cc(O)c2c(c1)[C@H]([C@H]1c3cc(CO)cc(O)c3C(=O)c3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cccc31)c1cccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1C2=O,8 +4448,O=C(O)c1cc(O)c2cccc(O)c2c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,5 +4449,O=C(O)c1cc(O)c2ccoc2c1,4 +4450,O=C(O)c1cc(S(=O)(=O)N2CCc3ccccc32)cs1,8 +4451,O=C(O)c1cc(S(=O)(=O)N2Cc3ccccc3C2)cs1,5 +4452,O=C(O)c1cc2c(Cl)c(N3CCN(S(=O)(=O)c4c(Cl)cccc4Cl)CC3)ccc2o1,13 +4453,O=C(O)c1cc2c(OC(F)F)cccc2[nH]1,8 +4454,O=C(O)c1cc2cc(Cl)ccc2[nH]1,13 +4455,O=C(O)c1cc2ccc(Cl)cc2[nH]1,5 +4456,O=C(O)c1cc2n(n1)CC1(CC1)C2,13 +4457,O=C(O)c1cc2nc(C3CC3)cc(C(F)F)n2n1,10 +4458,O=C(O)c1ccc(-c2ccc(O)cc2)s1,10 +4459,O=C(O)c1ccc(-c2ccn[nH]2)s1,29 +4460,O=C(O)c1ccc(-c2cn[nH]c2)s1,10 +4461,O=C(O)c1ccc(-c2ncn[nH]2)cc1,21 +4462,O=C(O)c1ccc(-c2ncno2)cc1,8 +4463,O=C(O)c1ccc(-n2cccn2)nc1,16 +4464,O=C(O)c1ccc(-n2ccnc2)cn1,8 +4465,O=C(O)c1ccc(-n2ccnc2)nc1,9 +4466,O=C(O)c1ccc(-n2ccnn2)cc1,13 +4467,O=C(O)c1ccc(-n2cncn2)cc1,8 +4468,O=C(O)c1ccc(-n2cnnc2)cc1,15 +4469,O=C(O)c1ccc(-n2nnnc2SC2CCOC2=O)cc1,13 +4470,O=C(O)c1ccc(Br)c(O)c1,5 +4471,O=C(O)c1ccc(C(=O)N[C@@H](c2ccc(OC(F)(F)F)c(F)c2)c2ncccc2F)nc1,16 +4472,O=C(O)c1ccc(CNC(=O)C2CC2c2ccc(F)cc2)s1,5 +4473,O=C(O)c1ccc(CNCc2ccc(-c3ccccc3F)o2)cc1,10 +4474,O=C(O)c1ccc(CSc2nc(-c3ccccc3)cc(N3CCN(c4ccccc4Cl)CC3)n2)cc1,12 +4475,O=C(O)c1ccc(Cn2cc(Cl)cn2)s1,5 +4476,O=C(O)c1ccc(Cn2ccnc2)cc1,8 +4477,O=C(O)c1ccc(NC(=O)C2CCN(C(=O)N3CCCC3)CC2)cc1,13 +4478,O=C(O)c1ccc(Nc2cccnc2)cc1,8 +4479,O=C(O)c1ccc(S(=O)(=O)C2CCC2)cc1,8 +4480,O=C(O)c1ccc2c(=O)[nH]ccc2n1,8 +4481,O=C(O)c1ccc2c(c1)nc(NC(=O)c1ccccc1)n2CCCc1ccccc1,13 +4482,O=C(O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12,21 +4483,O=C(O)c1ccc2c(n1)CCCN2,13 +4484,O=C(O)c1ccc2nc(C3CC3)cn2c1,13 +4485,O=C(O)c1ccc2nc3n(c2c1)CCC3,6 +4486,O=C(O)c1cccc(-n2cccn2)n1,10 +4487,O=C(O)c1cccc(-n2ccnn2)c1,13 +4488,O=C(O)c1cccc(-n2cncn2)c1,12 +4489,O=C(O)c1cccc(Cn2cccn2)c1,8 +4490,O=C(O)c1cccc(N2CCC(c3ccccc3)C2)n1,8 +4491,O=C(O)c1cccc(NC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2)C3=O)c1,17 +4492,O=C(O)c1cccc(NC(=O)c2ccco2)c1,20 +4493,O=C(O)c1cccc(Nc2c(-c3cccc(Cl)c3)nc3cnccn23)c1,25 +4494,O=C(O)c1cccc(Nc2ccncc2)c1,11 +4495,O=C(O)c1cccc(OC(F)F)c1,7 +4496,O=C(O)c1ccccc1-n1ccnn1,13 +4497,O=C(O)c1ccccc1-n1cncn1,18 +4498,O=C(O)c1ccccc1Nc1cc(Cl)ccc1C(=O)O,13 +4499,O=C(O)c1ccccc1Nc1ccnc(Nc2cccc(O)c2)n1,17 +4500,O=C(O)c1ccccc1OC(F)F,8 +4501,O=C(O)c1ccccc1OC1CCC1,10 +4502,O=C(O)c1cccn1Cc1ccccn1,16 +4503,O=C(O)c1cccn1Cc1cccnc1,8 +4504,O=C(O)c1cccn1Cc1ccncc1,18 +4505,O=C(O)c1cccnc1-n1cccn1,16 +4506,O=C(O)c1cccnc1-n1ccnc1,5 +4507,O=C(O)c1ccn(-c2ccncc2)n1,5 +4508,O=C(O)c1ccn(C(F)F)n1,4 +4509,O=C(O)c1ccn(C2CCCCC2)n1,18 +4510,O=C(O)c1ccn(CC(F)F)c(=O)c1,13 +4511,O=C(O)c1ccnc(-n2cccn2)c1,16 +4512,O=C(O)c1ccnc(Oc2ccc(F)cc2F)c1,15 +4513,O=C(O)c1ccnn1C(F)F,6 +4514,O=C(O)c1ccoc1S(=O)(=O)c1ccccc1,14 +4515,O=C(O)c1cn(-c2ccc(Cl)cc2)nn1,5 +4516,O=C(O)c1cn(-c2ccccc2)nn1,8 +4517,O=C(O)c1cn(C2CC2)c2cc(Cl)c(F)cc2c1=O,8 +4518,O=C(O)c1cn(CC(=O)N2CCCC2)c2ccccc12,10 +4519,O=C(O)c1cn(CC2CCCCN2)cc1C(F)(F)F,8 +4520,O=C(O)c1cn[nH]c1C1CCCCC1,8 +4521,O=C(O)c1cnc(NC2CC2)s1,8 +4522,O=C(O)c1cnc2ccccc2c1C(F)(F)F,16 +4523,O=C(O)c1cnc2ccccn2c1=O,10 +4524,O=C(O)c1cncc2c(C(F)(F)F)cccc12,14 +4525,O=C(O)c1cnn(-c2cccc(NC(=O)C3CCCOC3)c2)c1C(F)(F)F,18 +4526,O=C(O)c1cnn(-c2ccccc2)c1C(F)(F)F,13 +4527,O=C(O)c1cnn(-c2ccccc2)n1,9 +4528,O=C(O)c1cnn(-c2ccccn2)c1,8 +4529,O=C(O)c1cnn(-c2ccncc2)c1,10 +4530,O=C(O)c1cnn(-c2ncccc2Cl)c1C(F)F,13 +4531,O=C(O)c1cnn(C(F)F)c1,5 +4532,O=C(O)c1cnn(C2CCCCC2)c1,8 +4533,O=C(O)c1cnn2c(C(F)F)cc(C3CC3)nc12,10 +4534,O=C(O)c1cnnn1-c1ccccc1,13 +4535,O=C(O)c1cnnn1-c1ccccc1Cl,16 +4536,O=C(O)c1coc2cccc(O)c12,8 +4537,O=C(O)c1csc(NC2CC2)n1,8 +4538,O=C(O)c1n[nH]c(=O)c2ccccc12,8 +4539,O=C(O)c1nc(-c2ccccc2)n2c1COCC2,15 +4540,O=C(O)c1nc2ccccc2nc1C1CC1,5 +4541,O=C(O)c1ncn(-c2ccccc2)n1,6 +4542,O=C(O)c1nn(-c2ccc(F)cc2F)c2c1C1CCC2C1,6 +4543,O=C(O)c1nn(-c2ccc(F)cc2F)c2c1[C@@H]1CC[C@H]2C1,5 +4544,O=C(O)c1nnn(-c2ccc3c(c2)OCCO3)c1-c1ccccn1,5 +4545,O=C(O)c1oc(C2CC2)nc1C(F)F,13 +4546,O=C(O)c1sc(C2CC2)nc1C(F)(F)F,5 +4547,O=C(O)c1sccc1CN1CCN(S(=O)(=O)c2ccccc2)CC1,13 +4548,O=C(O/N=C1\c2ccccc2-c2nc3ccccc3nc21)c1ccco1,5 +4549,O=C(OC1C=C(CO)C2C(OC3OC(CO)C(O)C(O)C3O)OC=CC12O)c1ccc(O)cc1,5 +4550,O=C(OC1CCCC1)N1CCN(C2CC2)CC1Cc1ccccc1,8 +4551,O=C(OC1Cc2c(O)cc(O)cc2OC1c1cc(=O)c(O)c2c(O)c(O)cc(C3Oc4cc(O)cc(O)c4CC3OC(=O)c3cc(O)c(O)c(O)c3)c2c1)c1cc(O)c(O)c(O)c1,13 +4552,O=C(OC[C@@]1(O)CO[C@@H](O[C@H]2[C@H](Oc3ccc(O)cc3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H]1O)c1ccc(O)cc1,13 +4553,O=C(OC[C@H]1OC[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1,13 +4554,O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1,13 +4555,O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1,9 +4556,O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1O)c1cc(O)c(O)c(O)c1,10 +4557,O=C(OCc1ccccc1)[C@H]1CN(Cc2ccccc2)CCN1Cc1ccccc1,8 +4558,O=C(OCc1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1(O)C=CCCC1O,5 +4559,O=C(OCc1nc2ccccc2s1)c1cccc(Br)c1,5 +4560,O=C(ON1C(=O)CCC1=O)N1CCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1,15 +4561,O=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1,5 +4562,O=C(O[C@@H]1O[C@H](CO)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1,10 +4563,O=C(O[C@H]1[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@@]2(CO)O[C@@H]12)c1ccc(O)cc1,13 +4564,O=C(Oc1cc([C@H]2Oc3cc(O)cc(O)c3C[C@H]2O)cc2c([C@H]3Oc4cc(O)cc(O)c4C[C@H]3O)cc(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2c1=O)c1cc(O)c(O)c(O)c1,21 +4565,O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCC(C(O)(c2ccc3c(c2)OCO3)c2ccc3c(c2)OCO3)CC1,10 +4566,O=C(Oc1cccc2c(OC(=O)N3CCCCC3)cccc12)N1CCCCC1,5 +4567,O=C([C@@H]1CCCN(c2ccc3[nH]c(C4(n5cc(Cl)cn5)CC4)nc3n2)C1)N1CCCC1,13 +4568,O=C(c1c[nH]c(=O)n(Cc2ccccc2F)c1=O)N1CCN(c2ccccc2Cl)CC1,16 +4569,O=C(c1cc(-c2cccs2)[nH]n1)N1CC(Oc2cccnc2)C1,21 +4570,O=C(c1cc(=O)c(OCc2ccccc2)co1)N1CCN(c2cccc(Cl)c2)CC1,8 +4571,O=C(c1cc(C2CC2)[nH]n1)N1CC2CN(c3ncccn3)CC2C1,8 +4572,O=C(c1cc(C2CC2)ncn1)N1CCN(c2ncccn2)CC1,8 +4573,O=C(c1cc(C2CCOCC2)ncn1)N1CCN(C(c2ccccc2)c2ccccc2)CC1,5 +4574,O=C(c1cc(Cl)c(O)c(Cl)c1)N1CS(=O)(=O)c2ccccc21,8 +4575,O=C(c1cc2c(=O)nc[nH]c2cn1)N1CCN(C2CC2)C(=O)C1,15 +4576,O=C(c1cc2c(nn1)CCC2)N1CCN(c2ncccn2)CC1,8 +4577,O=C(c1cc2ccccc2c(=O)o1)N1CCCc2ccccc21,8 +4578,O=C(c1ccc(-c2ccccc2)[nH]1)N1CCC(Cc2ncc[nH]2)CC1,21 +4579,O=C(c1ccc(-c2ccccc2)cc1)N1CC2CC3CC2C1C3O,5 +4580,O=C(c1ccc(-n2nnc3cccnc32)cc1)N(c1ncccc1Cl)[C@@H]1CCCNC1,8 +4581,O=C(c1ccc(=O)n(Cc2ccccc2Cl)c1)N1CCc2ccccc21,10 +4582,O=C(c1ccc(Br)cc1)N1CCc2ccccc2C1,5 +4583,O=C(c1ccc(Br)o1)N1CCC(COc2ccncc2Cl)CC1,5 +4584,O=C(c1ccc(C(F)(F)F)cc1)N1CCOC2CCCCC21,5 +4585,O=C(c1ccc(C(F)(F)F)nc1)N1CC(Cn2ccnc2)C1,15 +4586,O=C(c1ccc(C2CCCCC2)cc1)N1CCCC(n2ccnn2)C1,8 +4587,O=C(c1ccc(Cc2ccccc2)[nH]1)N1CCCCC1c1ncc[nH]1,26 +4588,O=C(c1ccc(Cn2cncn2)cc1)N1CCc2ccccc21,5 +4589,O=C(c1ccc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)N1CCCCCC1,13 +4590,O=C(c1ccc(Nc2nccc(-c3cc4ccccc4s3)n2)cc1)N1CCC(N2CCCC2)CC1,5 +4591,O=C(c1ccc(O)cc1)c1c(O)cc(O)cc1O,8 +4592,O=C(c1ccc(O)cc1O)N1CCCCC1Cc1ccccc1,10 +4593,O=C(c1ccc2ccccc2n1)N1CCN(c2ccccc2)CC1,8 +4594,O=C(c1ccc2nc[nH]c2c1)N1CCC(Cn2nc3c(cc2=O)CCC3)CC1,19 +4595,O=C(c1ccc2ncn(-c3ccc(Cl)cc3)c2c1)N1CCCN(CC2CCCO2)CC1,8 +4596,O=C(c1ccc2nnnn2c1)N1CCCC1Cc1ccccc1,5 +4597,O=C(c1ccc[nH]c1=O)N1CCCC(c2ccn[nH]2)C1,10 +4598,O=C(c1cccc(Cl)c1)N1CCC(N2CCc3ccccc32)CC1,5 +4599,O=C(c1cccc(Cl)c1)N1CCC2CN(c3ccccn3)CC21,8 +4600,O=C(c1cccc(Nc2ncccn2)c1)N1CC(O)C1,5 +4601,O=C(c1cccc(O)c1)c1c(O)cc(O)cc1O,5 +4602,O=C(c1cccc2ccccc12)N1CC(Nc2ncccn2)C1,8 +4603,O=C(c1cccc2ccccc12)N1CCN(C(=O)C2CC2c2cccs2)CC1,5 +4604,O=C(c1ccccc1Br)N1CCCc2ccccc21,8 +4605,O=C(c1ccccc1Br)N1CCc2ccccc2C1,5 +4606,O=C(c1ccccc1Cl)N1CCC2(CC1)Nc1cccnc1N=C2NC1CCCC1,18 +4607,O=C(c1ccccc1F)N1CCCCC1c1nncn1CC1CC1,8 +4608,O=C(c1ccccc1O)N1N=C(c2ccc(Cl)cc2)CC1(O)C(F)(F)F,8 +4609,O=C(c1ccco1)N1CCC(Oc2ccncc2Cl)CC1,5 +4610,O=C(c1cccs1)N1CCCN(C2CCSCC2)CC1,8 +4611,O=C(c1cccs1)N1CCN(C(=O)C2CC2c2cccs2)CC1,5 +4612,O=C(c1cccs1)N1CCN(c2nnc3ccccn23)CC1,8 +4613,O=C(c1ccnc(OC2CCOC2)c1)N1CCN(c2ccc(F)cc2)CC1,8 +4614,O=C(c1ccncc1)N1CCC(CNS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1,19 +4615,O=C(c1ccnn1C1CCCC1)N1CCC(c2c[nH]c3ccccc23)CC1,15 +4616,O=C(c1ccnnc1)N1CCC(Cc2ccccc2)C1,5 +4617,O=C(c1ccoc1)N1CCN(c2ccc(C(F)(F)F)nn2)CC1,11 +4618,O=C(c1ccsc1)N1C2CCC1CC(Oc1cccnc1)C2,8 +4619,O=C(c1ccsc1)N1CCCCC1CCN1CCOCC1,8 +4620,O=C(c1ccsc1)N1CCCn2cc(-c3ccccc3F)nc21,8 +4621,O=C(c1cn(-c2cc(Nc3ccccc3)ncn2)cn1)N1CCN(c2ncccn2)CC1,18 +4622,O=C(c1cn[nH]n1)N1CCN(c2ccc(F)cc2)CC1,13 +4623,O=C(c1cnc2ccccc2n1)N1CC2CN(c3nccc(C(F)(F)F)n3)CC2C1,8 +4624,O=C(c1cncc(F)c1)N1CCN(c2ncc(F)cn2)C(=O)C1,5 +4625,O=C(c1cncc2ccccc12)N1CCN(c2ccccc2)CC1,8 +4626,O=C(c1cnccn1)N1CCC(CCOc2ccccc2)CC1,8 +4627,O=C(c1csc(-c2ccc(F)cc2)n1)N1CCN(C2CC2)C(=O)C1,5 +4628,O=C(c1n[nH]c2c1CCCC2)N1CC[C@@H](Nc2nc3c(F)cccc3o2)C1,25 +4629,O=C(c1n[nH]c2ccccc12)N1CCCC1c1nc(-c2cccc(C(F)(F)F)c2)no1,16 +4630,O=C(c1nc2ncc(Br)cn2n1)N1CCOCC12CCOC2,5 +4631,O=C(c1onc2c1CCCC2)N1CC2CN(c3nccs3)CC2C1,8 +4632,O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)CS(=O)(=O)C/C1=C\c1ccc([N+](=O)[O-])cc1,8 +4633,O=C1C(=O)N(CC2CCCO2)C(c2ccc(O)cc2)C1=C(O)c1ccc(Cl)cc1,13 +4634,O=C1C(N2CCOCC2)=CCCN1c1ccc(I)cc1,24 +4635,O=C1C=CC(=O)C(c2cc(Cl)ccc2Cl)=C1,5 +4636,O=C1CC(Cc2ccc(C(=O)N3CCC[C@@H]3CO)cc2)C(=O)N1,10 +4637,O=C1CC(N2CCc3ccccc32)C(=O)N1c1cc(Cl)cc(Cl)c1,5 +4638,O=C1CC(NCCc2ccccc2Cl)C(=O)N1c1ccccc1,5 +4639,O=C1CC(c2ccc(O)c(-c3c(O)cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc34)c2)Oc2cc(O)cc(O)c21,19 +4640,O=C1CC2(CN(c3ncnc4c3cnn4-c3ccccc3)C2)NCCN1,8 +4641,O=C1CCC(C(=O)O)N(C(=O)OCc2ccccc2)C1,8 +4642,O=C1CCC(NC(=O)c2conc2C2CC2)C(=O)N1,10 +4643,O=C1CCC(c2noc(-c3cc(Br)cc4[nH]c(=O)[nH]c34)n2)CN1,10 +4644,O=C1CCCCN1c1cccc(NC(=O)C2(C(=O)O)CC2)c1,16 +4645,O=C1CCC[C@H](C(=O)Nc2cnn(CC(F)(F)F)c2)N1,23 +4646,O=C1CCN(C(=O)c2ccc(C(=O)Nc3ccccc3)cc2)CCN1,18 +4647,O=C1CCc2cc(C(=O)NCC3(N4CCOCC4)CCCCC3)c(F)cc2N1,8 +4648,O=C1CCc2cc(S(=O)(=O)NC(=O)Cc3ccc(Br)cc3)ccc2N1,5 +4649,O=C1CN(C(=O)[C@@H]2C[C@H]3CC[C@@H]2O3)c2ccccc2N1,5 +4650,O=C1CN(C2CN(C(=O)CCc3ccc(C(F)(F)F)cc3)C2)CCN1,8 +4651,O=C1CN(C2CN(C(=O)CSCc3ccccc3)C2)CCN1,5 +4652,O=C1CN(c2ccccc2)S(=O)(=O)N1,8 +4653,O=C1CN(c2nccn3nccc23)CCN1Cc1ccccc1,13 +4654,O=C1CN(c2ncnc3ncccc23)CCN1c1ccnc(C(F)(F)F)c1,21 +4655,O=C1CN(c2nnc(C3CC3)s2)CCN1Cc1ccccc1,8 +4656,O=C1CNC[C@@H]2c3ccccc3CCN12,5 +4657,O=C1CSC(c2ccc3ccccc3n2)N1c1ccc(F)cc1,8 +4658,O=C1C[C@]23C=CCN4CCC5c6cc7c(cc6N1[C@@]5(CC2)C43)OCO7,6 +4659,O=C1NC(=O)C(c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)N1,10 +4660,O=C1NC(=O)c2c1c1c3ccccc3[nH]c1c1[nH]c3ccccc3c21,9 +4661,O=C1NC(=S)S/C1=C/c1ccccc1[N+](=O)[O-],4 +4662,O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1COP(=O)(O)O,13 +4663,O=C1NCCCC1N1CCN(c2nsc3ccccc23)CC1,8 +4664,O=C1NCCCN(CCC(=O)N2CCOc3ccccc32)C1Cc1ccccc1,8 +4665,O=C1NCCN1C(=O)NCC(O)(c1ccccc1)C1CCOCC1,15 +4666,O=C1NCCSc2c1sc1ccc(O)cc21,5 +4667,O=C1NCCc2ccc(NC(=O)N3CCN(c4ncccc4F)CC3)cc21,5 +4668,O=C1Nc2ccc(Br)cc2/C1=C/c1cc(O)c(O)c(Br)c1,5 +4669,O=C1OC(C(O)CO)C(O)C1O,10 +4670,O=C1OC2(c3cc(I)c(O)c(I)c3Oc3c2cc(I)c(O)c3I)c2c(Cl)c(Cl)c(Cl)c(Cl)c21,9 +4671,O=C1OCCN1C1CCN(c2cccc(C(F)(F)F)n2)C1,5 +4672,O=C1O[C@H](CO)[C@@H](O)[C@H]1O,14 +4673,O=C1O[C@H]([C@@H](O)CO)[C@H](O)[C@@H]1O,13 +4674,O=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3SCc3c2ccc(F)c3F)[C@@H]2COCCN12,26 +4675,O=C1c2c(O)cc(O)cc2O[C@@H](c2ccc(O)cc2)[C@@H]1c1c(O)cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc12,16 +4676,O=C1c2c(O)cc(O)cc2O[C@H](c2c(O)cccc2O)[C@H]1O,5 +4677,O=C1c2c(O)cc(O)cc2O[C@H](c2ccc(O)c(O)c2)[C@H]1O,12 +4678,O=C1c2c(O)cccc2C(c2ccc3c(c2O)C(=O)c2c(O)cc(CO)cc2C3(O)C2OC(CO)C(O)C(O)C2O)(C2OC(CO)C(O)C(O)C2O)c2cc(CO)cc(O)c21,13 +4679,O=C1c2cc3nnn(CCc4cccc(F)c4)c(=O)c3cc2OCN1C1CC1,5 +4680,O=C1c2ccc(O)cc2O[C@H](c2cc(O)c(O)c(O)c2)[C@H]1O,5 +4681,O=C1c2ccccc2C(=O)N1CSc1ccc(Cl)nn1,5 +4682,O=C1c2ccccc2C(=O)c2c1cc(O[C@@H]1O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]1O)c(CO)c2O,13 +4683,O=C1c2ncccc2-c2cccnc21,5 +4684,O=Cc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1,20 +4685,O=Cc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,9 +4686,O=Cc1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,13 +4687,O=Nc1c(O)[nH]c2c(Cl)c(Cl)ccc12,5 +4688,O=S(=O)(C1CC1)N1CCCN(Cc2cccc3ccccc23)CC1,8 +4689,O=S(=O)(C1CCCCC1)N1CCC(N2CCOCC2)CC1,8 +4690,O=S(=O)(CC1CC2(CC2)C1)NCc1ccccc1-n1ccnc1,13 +4691,O=S(=O)(CCC1CCOC1)NC1CCCC12CCOCC2,10 +4692,O=S(=O)(CCCN1CCOCC1)N[C@H]1CCCc2ccc(F)cc21,8 +4693,O=S(=O)(Cc1cc(F)ccc1F)Nc1cnn(CC2CCCCO2)c1,16 +4694,O=S(=O)(Cc1ccc(F)cc1)N1CCCC(Oc2ncc(Br)cn2)C1,5 +4695,O=S(=O)(Cc1ccccc1)NCC1CCCN1c1nccs1,5 +4696,O=S(=O)(NC1CCCN(Cc2c(F)cccc2Cl)C1)C1CC1,8 +4697,O=S(=O)(NC1CCN(CC2CCOCC2)CC1)C1CC1,8 +4698,O=S(=O)(NC1CN(C2CCOCC2)C1)c1ccccc1Cl,8 +4699,O=S(=O)(NCC(O)C1CCCCC1)c1ccccc1Cl,5 +4700,O=S(=O)(NCC(c1ccsc1)n1cccn1)c1ccccc1Cl,5 +4701,O=S(=O)(NCC1(N2CCOCC2)CCC1)c1ccccc1Cl,8 +4702,O=S(=O)(NC[C@H](O)Cc1ccccc1)c1ccc(Cl)s1,13 +4703,O=S(=O)(NCc1ccco1)c1ccc(Cl)c(-c2nnc(-c3ccccc3)o2)c1,21 +4704,O=S(=O)(N[C@@H]1CCC[C@H](N2c3ccccc3Oc3ccccc32)[C@H]1O)c1ccc(OC(F)(F)F)cc1,14 +4705,O=S(=O)(N[C@H]1CCC[C@@H](N2c3ccccc3Oc3ccccc32)[C@@H]1O)c1ccc(OC(F)(F)F)cc1,18 +4706,O=S(=O)(Nc1cc(-c2ccoc2)no1)c1ccc2c(c1)CCC2,13 +4707,O=S(=O)(Nc1cc(O)c(Cl)cc1Cl)N1CCOCC1,8 +4708,O=S(=O)(Nc1ccc(Cn2cncn2)cc1)c1cc(F)cc(F)c1,12 +4709,O=S(=O)(Nc1ccccc1-c1csc(-c2ccccc2F)n1)c1cccnc1,16 +4710,O=S(=O)(Nc1ccccn1)c1ccc(-n2cccn2)cc1,16 +4711,O=S(=O)(Nc1cccn2ncnc12)c1ccc(Cl)cc1,13 +4712,O=S(=O)(Nc1cccn2ncnc12)c1ccccc1Cl,16 +4713,O=S(=O)(O)CCN1CCOCC1,23 +4714,O=S(=O)(O)Oc1c[nH]c2ccccc12,5 +4715,O=S(=O)(c1cc(-c2cc(C(F)(F)F)on2)cs1)N1CCN(C2CCCCC2)CC1,8 +4716,O=S(=O)(c1ccc(Br)s1)N1CCNCC1,8 +4717,O=S(=O)(c1ccc(C2CCCCC2)cc1)N(CCO)CCO,8 +4718,O=S(=O)(c1ccc(O)cc1O)N1Cc2cc(O)cc(O)c2C1,5 +4719,O=S(=O)(c1ccc2c(c1)OCCCO2)N1CCC(c2ccsc2)C1,5 +4720,O=S(=O)(c1ccc2c(c1)OCCO2)N1CC(n2ccnn2)C1,5 +4721,O=S(=O)(c1ccc2nncn2c1)N(Cc1ccccc1)c1cccc(F)c1,13 +4722,O=S(=O)(c1cccc(-c2ccccc2)c1)N1CCCn2ncnc21,8 +4723,O=S(=O)(c1cccc(C(F)(F)F)c1)c1ccc(O)cn1,21 +4724,O=S(=O)(c1cccc(C(F)F)c1)N1CCN(c2ncn[nH]2)CC1,26 +4725,O=S(=O)(c1cccc(Cl)c1)N1CCCN(C2CCOC2)CC1,8 +4726,O=S(=O)(c1cccc(F)c1)N1CCn2cccc2C1c1ccccc1F,5 +4727,O=S(=O)(c1ccccc1)C1CCN(S(=O)(=O)C2CC2)C1,5 +4728,O=S(=O)(c1cnc(-c2ccccc2)s1)N1CCCC(N2CCCC2)CC1,8 +4729,O=S1(=O)C[C@H](NCCc2c[nH]c3ccccc23)[C@@H](S(=O)(=O)c2cccs2)C1,11 +4730,O=[N+]([O-])NC1=NCCN1Cc1ccc(Cl)nc1,10 +4731,O=[N+]([O-])c1ccc(O)c2ncccc12,20 +4732,O=[N+]([O-])c1ccc(S(=O)(=O)N2CCN(c3ccnc4cc(Cl)ccc34)CC2)c([N+](=O)[O-])c1,13 +4733,O=c1[nH]c(-c2ncccn2)nc2cc(-c3ccc(Cl)cc3Cl)sc12,5 +4734,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1/C=C/Br,28 +4735,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1Br,5 +4736,O=c1[nH]c(C2CCOCC2)nc2cc(-c3ccc(F)cc3)sc12,10 +4737,O=c1[nH]c(Cc2ccccc2)nc2scc(-c3ccccc3)c12,14 +4738,O=c1[nH]c2c(c3ccccc13)Cc1cc(S(=O)(=O)NCCCN3CCOCC3)ccc1-2,16 +4739,O=c1[nH]c2ccc(S(=O)(=O)N3CCN(c4cccnn4)CC3)cc2[nH]1,16 +4740,O=c1[nH]c2ccccc2c(=O)n1CCSc1ncccn1,10 +4741,O=c1[nH]c2cccnc2n1C1CCCN(CC2CC2)C1,8 +4742,O=c1[nH]ccc2nc(-c3ccc(CN4CCC(c5nc(-c6ccccn6)n[nH]5)CC4)cc3)c(-c3ccccc3)cc12,5 +4743,O=c1[nH]n(CC2COC3(CCCCC3)O2)c(=O)c2ccccc12,23 +4744,O=c1c(-c2ccc(O)cc2)coc2c(C3OC(CO)C(O)C(OC4OCC(O)C(O)C4O)C3O)c(O)cc(O)c12,13 +4745,O=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@H](CO[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12,21 +4746,O=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@H](CO[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12,21 +4747,O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,13 +4748,O=c1c(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)coc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12,16 +4749,O=c1c(N=Nc2ccc(S(=O)(=O)O)cc2)c(-c2ccc([N+](=O)[O-])cc2)[nH]n1-c1ccccc1,8 +4750,O=c1c(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,10 +4751,O=c1c(O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,10 +4752,O=c1c(O[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,13 +4753,O=c1c(O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,13 +4754,O=c1c2c(O)cc(O)cc2oc2c(O)ccc(O)c12,6 +4755,O=c1c2c3c(sc2ncn1Cc1ccc(F)cc1)CCCC3,8 +4756,O=c1c2cc(-c3cccs3)nn2ccn1CC1CCCOC1,5 +4757,O=c1c2cc(F)c(F)cc2nc(SCc2nc(Cc3cccc(F)c3)no2)n1C1CC1,5 +4758,O=c1c2cc(O)c(O)cc2oc2cc(O)cc(O)c12,12 +4759,O=c1c2ccc(F)cc2ncn1CC1CCN(C2CCCC2)CC1,8 +4760,O=c1c2ccccc2[se]n1-c1ccccc1,5 +4761,O=c1c2ccccc2nc2n1CCC2O,13 +4762,O=c1c2ccccc2nc2n1CC[C@@H]2O,13 +4763,O=c1c2ccccc2oc2nc(-c3ccccc3F)n(CCc3ccccc3)c(=O)c12,9 +4764,O=c1c2ncccc2n(Cc2ccccc2F)c(=O)n1CCc1ccccc1,8 +4765,O=c1c2nnn(-c3ccccc3)c2ncn1CC(O)c1ccc(OC(F)(F)F)cc1,18 +4766,O=c1c2sc(Nc3ccccc3)nc2nc2n1CCCS2,21 +4767,O=c1cc(-c2ccc(O)cc2)oc2c(C3OC(CO)C(O)C(O)C3O)c(O)c(C3OCC(O)C(O)C3O)c(O)c12,13 +4768,O=c1cc(-c2ccc(O)cc2)oc2c(C3OCC(O)C(O)C3O)c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12,13 +4769,O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12,16 +4770,O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12,10 +4771,O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c(O)c12,16 +4772,O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c12,6 +4773,O=c1cc(-c2ccc(O)cc2)oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c12,13 +4774,O=c1cc(-c2ccc(O)cc2)oc2cc(OC3OC(CO)C(O)C(O)C3OC3OCC(O)(CO)C3O)cc(O)c12,18 +4775,O=c1cc(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)cc(O)c12,19 +4776,O=c1cc(-c2ccccc2)oc2c(C3OC(CO)C(O)C(O)C3O)c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12,10 +4777,O=c1cc(-c2ccccc2)oc2c(C3OCC(O)C(O)C3O)c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12,14 +4778,O=c1cc(-c2ccccc2)oc2c([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12,16 +4779,O=c1cc(-c2ccccc2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c12,16 +4780,O=c1cc(-c2ccccc2)oc2cc(O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,16 +4781,O=c1cc(C(F)F)[nH]c(N2CCNCC2)n1,14 +4782,O=c1cc(CO)oc(CN2CCC(c3noc4cc(F)ccc34)CC2)c1O,21 +4783,O=c1cc(CSCc2cccc(C(F)(F)F)c2)[nH]c(=O)[nH]1,13 +4784,O=c1cc(Nc2cc(Cl)cc(Cl)c2)c2ccccc2o1,23 +4785,O=c1cc(O)c2ccc(O)cc2o1,10 +4786,O=c1cc(O)cc(/C=C/c2ccc(O)c(O)c2)o1,10 +4787,O=c1ccc(-c2ccc3c(c2)OCO3)nn1Cc1cccnc1,8 +4788,O=c1ccc(-c2ccncc2)nn1C1CN(c2ncc(Cl)cn2)C1,8 +4789,O=c1ccc(C2CC2)nn1C1CCC(Nc2ncc(Br)cn2)CC1,5 +4790,O=c1ccc(C2CC2)nn1CC1CCN(C2CCCC2)CC1,8 +4791,O=c1ccc2c(O)c3ccoc3cc2o1,5 +4792,O=c1ccc2c(O)cc(O)cc2o1,8 +4793,O=c1ccc2cc(O)c(O)cc2o1,13 +4794,O=c1ccc2ccc(O)c(O)c2o1,13 +4795,O=c1cccc2n1C[C@@H]1CNC[C@H]2C1,13 +4796,O=c1ccoc2cc(O)cc(O)c12,5 +4797,O=c1nc(SCc2c(F)cccc2Cl)c2c(n1Cc1ccccn1)CCC2,8 +4798,OB(O)c1ccc(Br)nc1,17 +4799,OC(CC(Nc1ccccc1)c1ccccc1)c1ccccc1,13 +4800,OC(CCN1CCCCC1)(c1ccccc1)C1CC2C=CC1C2,16 +4801,OC(CNCc1cc2ccccc2nc1N1CCCCC1)CN1CCCC1,8 +4802,OC(c1cc(C23CC4CC(CC(C4)C2)C3)nc2c(Cl)cc(Cl)cc12)C1CCCCN1,13 +4803,OC(c1ccccc1)(c1ccccc1)C1CCNCC1,10 +4804,OC(c1ccccc1)(c1ccccc1)[C@@H]1CCCN1,16 +4805,OC(c1ccccc1)(c1ccccc1)[C@H]1CCCN1,16 +4806,OC(c1ccccc1)C(NCc1ccccc1)c1ccccc1,13 +4807,OC1(CC#CCN2CCOCC2)c2ccccc2-c2ccccc21,21 +4808,OC1(c2ccc(Cl)cc2)CCN(Cc2c[nH]c3ccccc23)CC1,8 +4809,OC1CC2CCC(C1)N2Cc1ccc(OC(F)(F)F)cc1,13 +4810,OC1C[C@H]2CC[C@@H](C1)N2,5 +4811,OC1c2cccc3cccc(c23)C1(Cc1cccnc1)Cc1cccnc1,12 +4812,OC1c2ccccc2CC1n1cc(CN2CCOCC2)nn1,8 +4813,OCC1=C[C@@H](O)[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12,9 +4814,OCC1OC(n2cnc3c(Cl)ncnc32)CC1O,10 +4815,OC[C@@]1(O)CO[C@@H](OC[C@H]2O[C@@H](OCCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O,10 +4816,OC[C@@]1(O)CO[C@H](OC[C@H]2O[C@@H](OC(CCCCc3ccc(O)cc3)CCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O,18 +4817,OC[C@H]1O[C@@H](OC(CCCCc2ccc(O)cc2)CCc2ccc(O)cc2)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@@H]1O,17 +4818,OC[C@H]1O[C@@H](OCCc2ccc(O)cc2)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@@H]1O,15 +4819,OC[C@H]1O[C@@H](OCCc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O,5 +4820,OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OCc3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,13 +4821,OC[C@H]1O[C@@H](Oc2c[nH]c3ccccc23)[C@H](O)[C@@H](O)[C@@H]1O,5 +4822,OC[C@H]1O[C@@H](Oc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O,5 +4823,OC[C@H]1O[C@@H](n2cnc3c(=S)nc[nH]c32)[C@H](O)[C@@H]1O,10 +4824,OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCOC4)ncnc32)[C@H](O)[C@@H]1O,10 +4825,OC[C@H]1O[C@@H](n2cnc3c(N[C@H]4CCC[C@@H]4O)ncnc32)[C@H](O)[C@@H]1O,10 +4826,OCc1cn(CCOc2c(Cl)cccc2Cl)nn1,5 +4827,O[C@H]1CC(Cn2cccn2)C[C@@H]1Nc1nccc(-n2ccnc2)n1,13 +4828,Oc1c(F)cc(-c2cnccc2-c2ccc(N3CCOCC3)cc2)cc1F,14 +4829,Oc1cc(O)c2c(c1)CCCCCCCCCC=CCCCc1cc(O)c-2c(O)c1,7 +4830,Oc1ccc(Cl)cc1O,8 +4831,Oc1ccc(OCc2ccccc2)cc1-c1cn[nH]c1-c1ccco1,5 +4832,Oc1ccc2c(c1)CC[C@H](c1ccccc1)[C@@H]2c1ccc(OCCN2CCCC2)cc1,15 +4833,Oc1ccccc1NCc1ccccn1,15 +4834,S=C(NCc1ccco1)Nc1ccc(-c2ccccc2)cc1,17 +4835,S=C(NCc1ccncc1)Nc1ccc(Cl)cc1Cl,21 +4836,S=c1[nH]cc(-c2ccccc2)n1Cc1ccco1,5 +4837,S=c1nc(-c2ccc(Br)cc2)oc2c1CCCC2,4 +4838,SC(=NCCc1ccccn1)Nc1ccc(Br)cn1,5 +4839,SC(=NCc1cccnc1)Nc1ccc(Cl)c(Cl)c1,20 +4840,c1cc(-c2nc(Cn3cnc4ccccc43)no2)c2[nH]ccc2c1,15 +4841,c1cc(N2CCN(c3nccs3)CC2)nc(N2CCCC2)n1,6 +4842,c1cc(OCC2CCCN(c3ccc4nncn4n3)C2)ccn1,8 +4843,c1ccc(-c2cc(-c3cccs3)cc(-c3ccccn3)n2)nc1,5 +4844,c1ccc(-c2ccnc3nc(CCc4c[nH]c5ccccc45)nn23)nc1,8 +4845,c1ccc(-c2cnc(NC3CCN(C4CC4)CC3)cn2)cc1,8 +4846,c1ccc(-c2csc(CCNc3ccc4nnnn4n3)n2)cc1,24 +4847,c1ccc(-c2nnc3sc(Cc4ccc5c(c4)CCCC5)nn23)nc1,13 +4848,c1ccc(-c2noc(N3CCN(c4ccccn4)CC3)n2)cc1,8 +4849,c1ccc(-n2ncc3c(N4CCC(c5ccccn5)C4)ncnc32)cc1,5 +4850,c1ccc(-n2ncnc2CN2CCOC3(CCOC3)C2)cc1,8 +4851,c1ccc(C2(c3nc(-c4ccncn4)no3)CCNCC2)cc1,5 +4852,c1ccc(C2=Nn3c(CN4CCc5ccccc54)nnc3SC2)cc1,10 +4853,c1ccc(CC2CCN(c3nnnn3-c3ccccc3)CC2)cc1,8 +4854,c1ccc(CCN2CCN(c3cc(-n4ccnc4)ncn3)CC2)cc1,8 +4855,c1ccc(CN2CC3(CCCN3)C2)cc1,5 +4856,c1ccc(CN2CC3CCC(C2)C32OCCO2)cc1,8 +4857,c1ccc(CNCc2ccc(CN3CCCNCCNCCCNCC3)cc2)nc1,8 +4858,c1ccc(Cn2nnc3c(N4CCCc5ccccc54)ncnc32)cc1,8 +4859,c1ccc(N2CC3CN(c4cc(C5CC5)ncn4)CC3C2)cc1,8 +4860,c1ccc(N2CCN(C3CCN(CC4CCCO4)CC3)CC2)cc1,8 +4861,c1ccc(N2CCN(c3c4c(nc5ncnn35)CCCC4)CC2)cc1,6 +4862,c1ccc(OCCNCc2ccc(OCc3cccs3)cc2)nc1,8 +4863,c1ccc2c(-c3nn4c(CN5CCOCC5)nnc4s3)c[nH]c2c1,13 +4864,c1ccc2c(N3CCN(c4ccnc(C5CC5)n4)CC3)nsc2c1,6 +4865,c1ccc2c(N3CCN(c4ncnc5c4CCC5)CC3)nsc2c1,10 +4866,c1ccc2c(c1)CSc1ccccc1C2CNC1=NCCN1,9 +4867,c1ccc2c(c1)ccc1nnc(SCCN3CCOCC3)n12,8 +4868,c1ccc2nc(N3CCN(c4nsc5ccccc45)CC3)cnc2c1,8 +4869,c1ccc2oc(C3CCCN(c4nc5ccccc5o4)C3)nc2c1,8 +4870,c1ccc2oc(N3CCN(Cc4nnc5n4CCC5)CC3)nc2c1,5 +4871,c1cn2nc(OCC3CCN(c4ccn5nccc5n4)CC3)ccc2n1,8 +4872,c1cnc(N2CC3CN(c4nc5ccccc5o4)CC3C2)nc1,8 +4873,c1cnc(N2CCN(c3cc(-n4ccnc4)ncn3)CC2)nc1,8 +4874,c1cnc2c(c1)COC21CCNCC1,8 +4875,c1cnc2nc(C3CCN(Cc4cc(C5CC5)on4)CC3)ccc2c1,14 +4876,c1cnc2nc(C3CCN(c4nc5cnccc5s4)CC3)ccc2c1,8 +4877,c1cnc2nc(C3CCN(c4nccc5occc45)CC3)ccc2c1,8 +4878,c1cnc2nc(C3CCN(c4nnc(C5CC5)s4)CC3)ccc2c1,13 +4879,c1cncc(OC2CCN(Cc3n[nH]c4c3COCC4)C2)c1,8 +4880,c1cnn(-c2cc(-c3noc([C@]45CNC[C@H]4COC5)n3)ccn2)c1,8 +4881,c1coc(-c2ncn[nH]2)c1,8 +4882,c1coc(-c2nnc3sc(-c4c[nH]c5ccccc45)nn23)c1,8 +4883,c1coc(Cn2ccnc2SCc2n[nH]c3c2CCCC3)c1,8 +4884,c1csc(-c2nn3c(CN4CCCCCC4)nnc3s2)c1,8 +4885,c1csc(-c2nnc3sc(-c4cc5ccccc5o4)nn23)c1,5 +4886,c1csc(COc2ccc(CNCCN3CCOCC3)cc2)c1,8 +4887,c1nc(N2CCC(CCN3CCOCC3)CC2)c2cn[nH]c2n1,8 diff --git a/split_A_full_msnlib/test_molecules_voting_canonical_view.csv.gz b/split_A_full_msnlib/test_molecules_voting_canonical_view.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..7049c2a09c2d0902eebd34374001f1f50062a966 --- /dev/null +++ b/split_A_full_msnlib/test_molecules_voting_canonical_view.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:332c03eab3e9f91b0f956c59cd01c22f633166bd285e9942f5507839625f5bc0 +size 70897 diff --git a/split_A_full_msnlib/test_spectra.csv b/split_A_full_msnlib/test_spectra.csv new file mode 100644 index 0000000000000000000000000000000000000000..b005efd48bdc2a6b860a265ad4347aa7da52f696 --- /dev/null +++ b/split_A_full_msnlib/test_spectra.csv @@ -0,0 +1,57438 @@ +row_index,smiles,precursor_mz,adduct,collision_energy,fold,canonical_isomeric_smiles +502647,CC(O)(Cn1cc(C(F)(F)F)ccc1=O)C(=O)O,264.04892,[M-H]-,20.0,test,CC(O)(Cn1cc(C(F)(F)F)ccc1=O)C(=O)O +502648,CC(O)(Cn1cc(C(F)(F)F)ccc1=O)C(=O)O,264.04892,[M-H]-,20.0,test,CC(O)(Cn1cc(C(F)(F)F)ccc1=O)C(=O)O +502649,CC(O)(Cn1cc(C(F)(F)F)ccc1=O)C(=O)O,264.04892,[M-H]-,60.0,test,CC(O)(Cn1cc(C(F)(F)F)ccc1=O)C(=O)O +502650,CC(O)(Cn1cc(C(F)(F)F)ccc1=O)C(=O)O,264.04892,[M-H]-,30.0,test,CC(O)(Cn1cc(C(F)(F)F)ccc1=O)C(=O)O +502651,CC(O)(Cn1cc(C(F)(F)F)ccc1=O)C(=O)O,264.04892,[M-H]-,20.0,test,CC(O)(Cn1cc(C(F)(F)F)ccc1=O)C(=O)O +502652,CC(O)(Cn1cc(C(F)(F)F)ccc1=O)C(=O)O,264.04892,[M-H]-,60.0,test,CC(O)(Cn1cc(C(F)(F)F)ccc1=O)C(=O)O +502653,CC(O)(Cn1cc(C(F)(F)F)ccc1=O)C(=O)O,264.04892,[M-H]-,30.0,test,CC(O)(Cn1cc(C(F)(F)F)ccc1=O)C(=O)O +502654,CC(O)(Cn1cc(C(F)(F)F)ccc1=O)C(=O)O,264.04892,[M-H]-,20.0,test,CC(O)(Cn1cc(C(F)(F)F)ccc1=O)C(=O)O +502655,CC(O)(Cn1cc(C(F)(F)F)ccc1=O)C(=O)O,266.06347,[M+H]+,20.0,test,CC(O)(Cn1cc(C(F)(F)F)ccc1=O)C(=O)O +502656,CC(O)(Cn1cc(C(F)(F)F)ccc1=O)C(=O)O,266.06347,[M+H]+,20.0,test,CC(O)(Cn1cc(C(F)(F)F)ccc1=O)C(=O)O +502657,CC(O)(Cn1cc(C(F)(F)F)ccc1=O)C(=O)O,266.06347,[M+H]+,60.0,test,CC(O)(Cn1cc(C(F)(F)F)ccc1=O)C(=O)O +502658,CC(O)(Cn1cc(C(F)(F)F)ccc1=O)C(=O)O,266.06347,[M+H]+,30.0,test,CC(O)(Cn1cc(C(F)(F)F)ccc1=O)C(=O)O +502659,CC(O)(Cn1cc(C(F)(F)F)ccc1=O)C(=O)O,266.06347,[M+H]+,20.0,test,CC(O)(Cn1cc(C(F)(F)F)ccc1=O)C(=O)O +502660,CC(O)(Cn1cc(C(F)(F)F)ccc1=O)C(=O)O,266.06347,[M+H]+,60.0,test,CC(O)(Cn1cc(C(F)(F)F)ccc1=O)C(=O)O +502661,CC(O)(Cn1cc(C(F)(F)F)ccc1=O)C(=O)O,266.06347,[M+H]+,30.0,test,CC(O)(Cn1cc(C(F)(F)F)ccc1=O)C(=O)O +502662,CC(O)(Cn1cc(C(F)(F)F)ccc1=O)C(=O)O,266.06347,[M+H]+,20.0,test,CC(O)(Cn1cc(C(F)(F)F)ccc1=O)C(=O)O +502663,CN(CC(=O)O)S(=O)(=O)c1ccc(C(F)(F)F)cc1,296.02099,[M-H]-,20.0,test,CN(CC(=O)O)S(=O)(=O)c1ccc(C(F)(F)F)cc1 +502664,CN(CC(=O)O)S(=O)(=O)c1ccc(C(F)(F)F)cc1,296.02099,[M-H]-,20.0,test,CN(CC(=O)O)S(=O)(=O)c1ccc(C(F)(F)F)cc1 +502665,CN(CC(=O)O)S(=O)(=O)c1ccc(C(F)(F)F)cc1,296.02099,[M-H]-,60.0,test,CN(CC(=O)O)S(=O)(=O)c1ccc(C(F)(F)F)cc1 +502666,CN(CC(=O)O)S(=O)(=O)c1ccc(C(F)(F)F)cc1,296.02099,[M-H]-,30.0,test,CN(CC(=O)O)S(=O)(=O)c1ccc(C(F)(F)F)cc1 +502667,CN(CC(=O)O)S(=O)(=O)c1ccc(C(F)(F)F)cc1,296.02099,[M-H]-,20.0,test,CN(CC(=O)O)S(=O)(=O)c1ccc(C(F)(F)F)cc1 +502668,CC1=NN(c2ccccc2)C(=O)C1,173.07204,[M-H]-,20.0,test,CC1=NN(c2ccccc2)C(=O)C1 +502669,CC1=NN(c2ccccc2)C(=O)C1,173.07204,[M-H]-,20.0,test,CC1=NN(c2ccccc2)C(=O)C1 +502670,CC1=NN(c2ccccc2)C(=O)C1,173.07204,[M-H]-,60.0,test,CC1=NN(c2ccccc2)C(=O)C1 +502671,CC1=NN(c2ccccc2)C(=O)C1,173.07204,[M-H]-,20.0,test,CC1=NN(c2ccccc2)C(=O)C1 +502672,CC1=NN(c2ccccc2)C(=O)C1,173.07204,[M-H]-,45.0,test,CC1=NN(c2ccccc2)C(=O)C1 +502673,NC(=O)Cc1c[nH]c2ccccc12,175.08659,[M+H]+,15.0,test,NC(=O)Cc1c[nH]c2ccccc12 +502674,NC(=O)Cc1c[nH]c2ccccc12,175.08659,[M+H]+,15.0,test,NC(=O)Cc1c[nH]c2ccccc12 +502675,NC(=O)Cc1c[nH]c2ccccc12,175.08659,[M+H]+,60.0,test,NC(=O)Cc1c[nH]c2ccccc12 +502676,NC(=O)Cc1c[nH]c2ccccc12,175.08659,[M+H]+,20.0,test,NC(=O)Cc1c[nH]c2ccccc12 +502677,NC(=O)Cc1c[nH]c2ccccc12,175.08659,[M+H]+,15.0,test,NC(=O)Cc1c[nH]c2ccccc12 +502678,CC1=NN(c2ccccc2)C(=O)C1,175.08659,[M+H]+,45.0,test,CC1=NN(c2ccccc2)C(=O)C1 +502679,CC1=NN(c2ccccc2)C(=O)C1,175.08659,[M+H]+,45.0,test,CC1=NN(c2ccccc2)C(=O)C1 +502680,CC1=NN(c2ccccc2)C(=O)C1,175.08659,[M+H]+,20.0,test,CC1=NN(c2ccccc2)C(=O)C1 +502681,CC1=NN(c2ccccc2)C(=O)C1,175.08659,[M+H]+,60.0,test,CC1=NN(c2ccccc2)C(=O)C1 +502682,CC1=NN(c2ccccc2)C(=O)C1,175.08659,[M+H]+,45.0,test,CC1=NN(c2ccccc2)C(=O)C1 +502683,CC1=NN(c2ccccc2)C(=O)C1,173.07204,[M-H]-,20.0,test,CC1=NN(c2ccccc2)C(=O)C1 +502684,CC1=NN(c2ccccc2)C(=O)C1,173.07204,[M-H]-,20.0,test,CC1=NN(c2ccccc2)C(=O)C1 +502685,CC1=NN(c2ccccc2)C(=O)C1,173.07204,[M-H]-,60.0,test,CC1=NN(c2ccccc2)C(=O)C1 +502686,CC1=NN(c2ccccc2)C(=O)C1,173.07204,[M-H]-,20.0,test,CC1=NN(c2ccccc2)C(=O)C1 +502687,CC1=NN(c2ccccc2)C(=O)C1,173.07204,[M-H]-,45.0,test,CC1=NN(c2ccccc2)C(=O)C1 +502688,CC1=NN(c2ccccc2)C(=O)C1,175.08659,[M+H]+,20.0,test,CC1=NN(c2ccccc2)C(=O)C1 +502689,CC1=NN(c2ccccc2)C(=O)C1,175.08659,[M+H]+,20.0,test,CC1=NN(c2ccccc2)C(=O)C1 +502690,CC1=NN(c2ccccc2)C(=O)C1,175.08659,[M+H]+,60.0,test,CC1=NN(c2ccccc2)C(=O)C1 +502691,CC1=NN(c2ccccc2)C(=O)C1,175.08659,[M+H]+,20.0,test,CC1=NN(c2ccccc2)C(=O)C1 +502692,CC1=NN(c2ccccc2)C(=O)C1,175.08659,[M+H]+,45.0,test,CC1=NN(c2ccccc2)C(=O)C1 +502693,CC1=NN(c2ccccc2)C(=O)C1,175.08659,[M+H]+,60.0,test,CC1=NN(c2ccccc2)C(=O)C1 +502694,CC1=NN(c2ccccc2)C(=O)C1,175.08659,[M+H]+,20.0,test,CC1=NN(c2ccccc2)C(=O)C1 +502695,CC1=NN(c2ccccc2)C(=O)C1,175.08659,[M+H]+,45.0,test,CC1=NN(c2ccccc2)C(=O)C1 +502696,CNC(=O)c1cc2ccccc2[nH]1,173.07204,[M-H]-,30.0,test,CNC(=O)c1cc2ccccc2[nH]1 +502697,CNC(=O)c1cc2ccccc2[nH]1,173.07204,[M-H]-,30.0,test,CNC(=O)c1cc2ccccc2[nH]1 +502698,CNC(=O)c1cc2ccccc2[nH]1,173.07204,[M-H]-,20.0,test,CNC(=O)c1cc2ccccc2[nH]1 +502699,CNC(=O)c1cc2ccccc2[nH]1,173.07204,[M-H]-,60.0,test,CNC(=O)c1cc2ccccc2[nH]1 +502700,CNC(=O)c1cc2ccccc2[nH]1,173.07204,[M-H]-,30.0,test,CNC(=O)c1cc2ccccc2[nH]1 +502701,CNC(=O)c1cc2ccccc2[nH]1,173.07204,[M-H]-,45.0,test,CNC(=O)c1cc2ccccc2[nH]1 +502702,CNC(=O)c1cc2ccccc2[nH]1,173.07204,[M-H]-,20.0,test,CNC(=O)c1cc2ccccc2[nH]1 +502703,CNC(=O)c1cc2ccccc2[nH]1,173.07204,[M-H]-,60.0,test,CNC(=O)c1cc2ccccc2[nH]1 +502704,CNC(=O)c1cc2ccccc2[nH]1,175.08659,[M+H]+,20.0,test,CNC(=O)c1cc2ccccc2[nH]1 +502705,CNC(=O)c1cc2ccccc2[nH]1,175.08659,[M+H]+,20.0,test,CNC(=O)c1cc2ccccc2[nH]1 +502706,CNC(=O)c1cc2ccccc2[nH]1,175.08659,[M+H]+,60.0,test,CNC(=O)c1cc2ccccc2[nH]1 +502707,CNC(=O)c1cc2ccccc2[nH]1,175.08659,[M+H]+,15.0,test,CNC(=O)c1cc2ccccc2[nH]1 +502708,CNC(=O)c1cc2ccccc2[nH]1,175.08659,[M+H]+,20.0,test,CNC(=O)c1cc2ccccc2[nH]1 +502709,Cc1nnc(SCC#CCSc2nnc(C)s2)s1,314.98611,[M+H]+,20.0,test,Cc1nnc(SCC#CCSc2nnc(C)s2)s1 +502710,Cc1nnc(SCC#CCSc2nnc(C)s2)s1,314.98611,[M+H]+,20.0,test,Cc1nnc(SCC#CCSc2nnc(C)s2)s1 +502711,Cc1nnc(SCC#CCSc2nnc(C)s2)s1,314.98611,[M+H]+,60.0,test,Cc1nnc(SCC#CCSc2nnc(C)s2)s1 +502712,Cc1nnc(SCC#CCSc2nnc(C)s2)s1,314.98611,[M+H]+,15.0,test,Cc1nnc(SCC#CCSc2nnc(C)s2)s1 +502713,Cc1nnc(SCC#CCSc2nnc(C)s2)s1,314.98611,[M+H]+,20.0,test,Cc1nnc(SCC#CCSc2nnc(C)s2)s1 +502714,COCCn1cc(-c2cc(Br)cnc2)nn1,283.0189,[M+H]+,20.0,test,COCCn1cc(-c2cncc(Br)c2)nn1 +502715,COCCn1cc(-c2cc(Br)cnc2)nn1,283.0189,[M+H]+,20.0,test,COCCn1cc(-c2cncc(Br)c2)nn1 +502716,COCCn1cc(-c2cc(Br)cnc2)nn1,283.0189,[M+H]+,60.0,test,COCCn1cc(-c2cncc(Br)c2)nn1 +502717,COCCn1cc(-c2cc(Br)cnc2)nn1,283.0189,[M+H]+,30.0,test,COCCn1cc(-c2cncc(Br)c2)nn1 +502718,COCCn1cc(-c2cc(Br)cnc2)nn1,283.0189,[M+H]+,20.0,test,COCCn1cc(-c2cncc(Br)c2)nn1 +502719,COCCn1cc(-c2cc(Br)cnc2)nn1,283.0189,[M+H]+,60.0,test,COCCn1cc(-c2cncc(Br)c2)nn1 +502720,COCCn1cc(-c2cc(Br)cnc2)nn1,283.0189,[M+H]+,30.0,test,COCCn1cc(-c2cncc(Br)c2)nn1 +502721,COCCn1cc(-c2cc(Br)cnc2)nn1,283.0189,[M+H]+,20.0,test,COCCn1cc(-c2cncc(Br)c2)nn1 +502722,OCC1OC(n2cnc3c(Cl)ncnc32)CC1O,305.02137,[M+Cl]-,20.0,test,OCC1OC(n2cnc3c(Cl)ncnc32)CC1O +502723,OCC1OC(n2cnc3c(Cl)ncnc32)CC1O,305.02137,[M+Cl]-,20.0,test,OCC1OC(n2cnc3c(Cl)ncnc32)CC1O +502724,OCC1OC(n2cnc3c(Cl)ncnc32)CC1O,305.02137,[M+Cl]-,60.0,test,OCC1OC(n2cnc3c(Cl)ncnc32)CC1O +502725,OCC1OC(n2cnc3c(Cl)ncnc32)CC1O,305.02137,[M+Cl]-,15.0,test,OCC1OC(n2cnc3c(Cl)ncnc32)CC1O +502726,OCC1OC(n2cnc3c(Cl)ncnc32)CC1O,305.02137,[M+Cl]-,20.0,test,OCC1OC(n2cnc3c(Cl)ncnc32)CC1O +502727,OCC1OC(n2cnc3c(Cl)ncnc32)CC1O,315.05017,[M+FA]-,20.0,test,OCC1OC(n2cnc3c(Cl)ncnc32)CC1O +502728,OCC1OC(n2cnc3c(Cl)ncnc32)CC1O,315.05017,[M+FA]-,20.0,test,OCC1OC(n2cnc3c(Cl)ncnc32)CC1O +502729,OCC1OC(n2cnc3c(Cl)ncnc32)CC1O,315.05017,[M+FA]-,60.0,test,OCC1OC(n2cnc3c(Cl)ncnc32)CC1O +502730,OCC1OC(n2cnc3c(Cl)ncnc32)CC1O,315.05017,[M+FA]-,15.0,test,OCC1OC(n2cnc3c(Cl)ncnc32)CC1O +502731,OCC1OC(n2cnc3c(Cl)ncnc32)CC1O,315.05017,[M+FA]-,20.0,test,OCC1OC(n2cnc3c(Cl)ncnc32)CC1O +502732,Cc1c(I)c(C2C=CNC=N2)c(C)s1,318.97604,[M+H]+,20.0,test,Cc1sc(C)c(C2C=CNC=N2)c1I +502733,Cc1c(I)c(C2C=CNC=N2)c(C)s1,318.97604,[M+H]+,20.0,test,Cc1sc(C)c(C2C=CNC=N2)c1I +502734,Cc1c(I)c(C2C=CNC=N2)c(C)s1,318.97604,[M+H]+,60.0,test,Cc1sc(C)c(C2C=CNC=N2)c1I +502735,Cc1c(I)c(C2C=CNC=N2)c(C)s1,318.97604,[M+H]+,20.0,test,Cc1sc(C)c(C2C=CNC=N2)c1I +502736,Cc1c(I)c(C2C=CNC=N2)c(C)s1,318.97604,[M+H]+,45.0,test,Cc1sc(C)c(C2C=CNC=N2)c1I +502737,Cc1sc(C)c(C2C=CNC=N2)c1I,318.97604,[M+H]+,20.0,test,Cc1sc(C)c(C2C=CNC=N2)c1I +502738,Cc1sc(C)c(C2C=CNC=N2)c1I,318.97604,[M+H]+,20.0,test,Cc1sc(C)c(C2C=CNC=N2)c1I +502739,Cc1sc(C)c(C2C=CNC=N2)c1I,318.97604,[M+H]+,60.0,test,Cc1sc(C)c(C2C=CNC=N2)c1I +502740,Cc1sc(C)c(C2C=CNC=N2)c1I,318.97604,[M+H]+,30.0,test,Cc1sc(C)c(C2C=CNC=N2)c1I +502741,Cc1sc(C)c(C2C=CNC=N2)c1I,318.97604,[M+H]+,20.0,test,Cc1sc(C)c(C2C=CNC=N2)c1I +502742,Cc1sc(C)c(C2C=CNC=N2)c1I,318.97604,[M+H]+,60.0,test,Cc1sc(C)c(C2C=CNC=N2)c1I +502743,Cc1sc(C)c(C2C=CNC=N2)c1I,318.97604,[M+H]+,30.0,test,Cc1sc(C)c(C2C=CNC=N2)c1I +502744,Cc1sc(C)c(C2C=CNC=N2)c1I,318.97604,[M+H]+,20.0,test,Cc1sc(C)c(C2C=CNC=N2)c1I +502745,COC(=O)c1sccc1NC(=O)CSc1nnnn1C,314.03761,[M+H]+,20.0,test,COC(=O)c1sccc1NC(=O)CSc1nnnn1C +502746,COC(=O)c1sccc1NC(=O)CSc1nnnn1C,314.03761,[M+H]+,20.0,test,COC(=O)c1sccc1NC(=O)CSc1nnnn1C +502747,COC(=O)c1sccc1NC(=O)CSc1nnnn1C,314.03761,[M+H]+,30.0,test,COC(=O)c1sccc1NC(=O)CSc1nnnn1C +502748,COC(=O)c1sccc1NC(=O)CSc1nnnn1C,314.03761,[M+H]+,20.0,test,COC(=O)c1sccc1NC(=O)CSc1nnnn1C +502749,COC(=O)c1sccc1NC(=O)CSc1nnnn1C,314.03761,[M+H]+,20.0,test,COC(=O)c1sccc1NC(=O)CSc1nnnn1C +502750,Nc1nc(=O)c2nc(Br)n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1,359.99491,[M-H]-,20.0,test,Nc1nc(=O)c2nc(Br)n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1 +502751,Nc1nc(=O)c2nc(Br)n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1,359.99491,[M-H]-,20.0,test,Nc1nc(=O)c2nc(Br)n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1 +502752,Nc1nc(=O)c2nc(Br)n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1,359.99491,[M-H]-,60.0,test,Nc1nc(=O)c2nc(Br)n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1 +502753,Nc1nc(=O)c2nc(Br)n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1,359.99491,[M-H]-,30.0,test,Nc1nc(=O)c2nc(Br)n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1 +502754,Nc1nc(=O)c2nc(Br)n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1,359.99491,[M-H]-,20.0,test,Nc1nc(=O)c2nc(Br)n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1 +502755,Nc1nc(=O)c2nc(Br)n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1,362.00946,[M+H]+,20.0,test,Nc1nc(=O)c2nc(Br)n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1 +502756,Nc1nc(=O)c2nc(Br)n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1,362.00946,[M+H]+,20.0,test,Nc1nc(=O)c2nc(Br)n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1 +502757,Nc1nc(=O)c2nc(Br)n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1,362.00946,[M+H]+,60.0,test,Nc1nc(=O)c2nc(Br)n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1 +502758,Nc1nc(=O)c2nc(Br)n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1,362.00946,[M+H]+,30.0,test,Nc1nc(=O)c2nc(Br)n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1 +502759,Nc1nc(=O)c2nc(Br)n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1,362.00946,[M+H]+,20.0,test,Nc1nc(=O)c2nc(Br)n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1 +502760,O=S(=O)(Nc1cc(O)c(Cl)cc1Cl)N1CCOCC1,324.98221,[M-H]-,20.0,test,O=S(=O)(Nc1cc(O)c(Cl)cc1Cl)N1CCOCC1 +502761,O=S(=O)(Nc1cc(O)c(Cl)cc1Cl)N1CCOCC1,324.98221,[M-H]-,20.0,test,O=S(=O)(Nc1cc(O)c(Cl)cc1Cl)N1CCOCC1 +502762,O=S(=O)(Nc1cc(O)c(Cl)cc1Cl)N1CCOCC1,324.98221,[M-H]-,60.0,test,O=S(=O)(Nc1cc(O)c(Cl)cc1Cl)N1CCOCC1 +502763,O=S(=O)(Nc1cc(O)c(Cl)cc1Cl)N1CCOCC1,324.98221,[M-H]-,20.0,test,O=S(=O)(Nc1cc(O)c(Cl)cc1Cl)N1CCOCC1 +502764,O=S(=O)(Nc1cc(O)c(Cl)cc1Cl)N1CCOCC1,324.98221,[M-H]-,45.0,test,O=S(=O)(Nc1cc(O)c(Cl)cc1Cl)N1CCOCC1 +502765,O=S(=O)(Nc1cc(O)c(Cl)cc1Cl)N1CCOCC1,324.98221,[M-H]-,60.0,test,O=S(=O)(Nc1cc(O)c(Cl)cc1Cl)N1CCOCC1 +502766,O=S(=O)(Nc1cc(O)c(Cl)cc1Cl)N1CCOCC1,324.98221,[M-H]-,20.0,test,O=S(=O)(Nc1cc(O)c(Cl)cc1Cl)N1CCOCC1 +502767,O=S(=O)(Nc1cc(O)c(Cl)cc1Cl)N1CCOCC1,324.98221,[M-H]-,45.0,test,O=S(=O)(Nc1cc(O)c(Cl)cc1Cl)N1CCOCC1 +502768,NC1CN(c2nc3ccccc3[nH]2)C1,189.11347,[M+H]+,20.0,test,NC1CN(c2nc3ccccc3[nH]2)C1 +502769,NC1CN(c2nc3ccccc3[nH]2)C1,189.11347,[M+H]+,20.0,test,NC1CN(c2nc3ccccc3[nH]2)C1 +502770,NC1CN(c2nc3ccccc3[nH]2)C1,189.11347,[M+H]+,60.0,test,NC1CN(c2nc3ccccc3[nH]2)C1 +502771,NC1CN(c2nc3ccccc3[nH]2)C1,189.11347,[M+H]+,30.0,test,NC1CN(c2nc3ccccc3[nH]2)C1 +502772,NC1CN(c2nc3ccccc3[nH]2)C1,189.11347,[M+H]+,20.0,test,NC1CN(c2nc3ccccc3[nH]2)C1 +502773,NC1CN(c2nc3ccccc3[nH]2)C1,189.11347,[M+H]+,60.0,test,NC1CN(c2nc3ccccc3[nH]2)C1 +502774,NC1CN(c2nc3ccccc3[nH]2)C1,189.11347,[M+H]+,30.0,test,NC1CN(c2nc3ccccc3[nH]2)C1 +502775,NC1CN(c2nc3ccccc3[nH]2)C1,189.11347,[M+H]+,20.0,test,NC1CN(c2nc3ccccc3[nH]2)C1 +502776,OC[C@H]1O[C@@H](n2cnc3c2[nH]cnc3=S)[C@H](O)[C@@H]1O,283.05065,[M-H]-,20.0,test,OC[C@H]1O[C@@H](n2cnc3c(=S)nc[nH]c32)[C@H](O)[C@@H]1O +502777,OC[C@H]1O[C@@H](n2cnc3c2[nH]cnc3=S)[C@H](O)[C@@H]1O,283.05065,[M-H]-,20.0,test,OC[C@H]1O[C@@H](n2cnc3c(=S)nc[nH]c32)[C@H](O)[C@@H]1O +502778,OC[C@H]1O[C@@H](n2cnc3c2[nH]cnc3=S)[C@H](O)[C@@H]1O,283.05065,[M-H]-,60.0,test,OC[C@H]1O[C@@H](n2cnc3c(=S)nc[nH]c32)[C@H](O)[C@@H]1O +502779,OC[C@H]1O[C@@H](n2cnc3c2[nH]cnc3=S)[C@H](O)[C@@H]1O,283.05065,[M-H]-,20.0,test,OC[C@H]1O[C@@H](n2cnc3c(=S)nc[nH]c32)[C@H](O)[C@@H]1O +502780,OC[C@H]1O[C@@H](n2cnc3c2[nH]cnc3=S)[C@H](O)[C@@H]1O,283.05065,[M-H]-,45.0,test,OC[C@H]1O[C@@H](n2cnc3c(=S)nc[nH]c32)[C@H](O)[C@@H]1O +502781,OC[C@H]1O[C@@H](n2cnc3c2[nH]cnc3=S)[C@H](O)[C@@H]1O,285.0652,[M+H]+,20.0,test,OC[C@H]1O[C@@H](n2cnc3c(=S)nc[nH]c32)[C@H](O)[C@@H]1O +502782,OC[C@H]1O[C@@H](n2cnc3c2[nH]cnc3=S)[C@H](O)[C@@H]1O,285.0652,[M+H]+,20.0,test,OC[C@H]1O[C@@H](n2cnc3c(=S)nc[nH]c32)[C@H](O)[C@@H]1O +502783,OC[C@H]1O[C@@H](n2cnc3c2[nH]cnc3=S)[C@H](O)[C@@H]1O,285.0652,[M+H]+,60.0,test,OC[C@H]1O[C@@H](n2cnc3c(=S)nc[nH]c32)[C@H](O)[C@@H]1O +502784,OC[C@H]1O[C@@H](n2cnc3c2[nH]cnc3=S)[C@H](O)[C@@H]1O,285.0652,[M+H]+,15.0,test,OC[C@H]1O[C@@H](n2cnc3c(=S)nc[nH]c32)[C@H](O)[C@@H]1O +502785,OC[C@H]1O[C@@H](n2cnc3c2[nH]cnc3=S)[C@H](O)[C@@H]1O,285.0652,[M+H]+,20.0,test,OC[C@H]1O[C@@H](n2cnc3c(=S)nc[nH]c32)[C@H](O)[C@@H]1O +502786,CCCOC(=O)c1ccc(O)cc1,179.07137,[M-H]-,20.0,test,CCCOC(=O)c1ccc(O)cc1 +502787,CCCOC(=O)c1ccc(O)cc1,179.07137,[M-H]-,20.0,test,CCCOC(=O)c1ccc(O)cc1 +502788,CCCOC(=O)c1ccc(O)cc1,179.07137,[M-H]-,60.0,test,CCCOC(=O)c1ccc(O)cc1 +502789,CCCOC(=O)c1ccc(O)cc1,179.07137,[M-H]-,30.0,test,CCCOC(=O)c1ccc(O)cc1 +502790,CCCOC(=O)c1ccc(O)cc1,179.07137,[M-H]-,20.0,test,CCCOC(=O)c1ccc(O)cc1 +502791,CC(=O)c1cc(CCO)c(O)cc1,179.07137,[M-H]-,20.0,test,CC(=O)c1ccc(O)c(CCO)c1 +502792,CC(=O)c1cc(CCO)c(O)cc1,179.07137,[M-H]-,20.0,test,CC(=O)c1ccc(O)c(CCO)c1 +502793,CC(=O)c1cc(CCO)c(O)cc1,179.07137,[M-H]-,60.0,test,CC(=O)c1ccc(O)c(CCO)c1 +502794,CC(=O)c1cc(CCO)c(O)cc1,179.07137,[M-H]-,30.0,test,CC(=O)c1ccc(O)c(CCO)c1 +502795,CC(=O)c1cc(CCO)c(O)cc1,179.07137,[M-H]-,20.0,test,CC(=O)c1ccc(O)c(CCO)c1 +502796,CCc1cc(O)c(C)c(O)c1C=O,179.07137,[M-H]-,20.0,test,CCc1cc(O)c(C)c(O)c1C=O +502797,CCc1cc(O)c(C)c(O)c1C=O,179.07137,[M-H]-,20.0,test,CCc1cc(O)c(C)c(O)c1C=O +502798,CCc1cc(O)c(C)c(O)c1C=O,179.07137,[M-H]-,60.0,test,CCc1cc(O)c(C)c(O)c1C=O +502799,CCc1cc(O)c(C)c(O)c1C=O,179.07137,[M-H]-,20.0,test,CCc1cc(O)c(C)c(O)c1C=O +502800,CCc1cc(O)c(C)c(O)c1C=O,179.07137,[M-H]-,45.0,test,CCc1cc(O)c(C)c(O)c1C=O +502801,CCc1cc(O)c(C)c(O)c1C=O,179.07137,[M-H]-,60.0,test,CCc1cc(O)c(C)c(O)c1C=O +502802,CCc1cc(O)c(C)c(O)c1C=O,179.07137,[M-H]-,20.0,test,CCc1cc(O)c(C)c(O)c1C=O +502803,CCc1cc(O)c(C)c(O)c1C=O,179.07137,[M-H]-,45.0,test,CCc1cc(O)c(C)c(O)c1C=O +502804,CC(=O)c1cc(CCO)c(O)cc1,181.08592,[M+H]+,20.0,test,CC(=O)c1ccc(O)c(CCO)c1 +502805,CC(=O)c1cc(CCO)c(O)cc1,181.08592,[M+H]+,20.0,test,CC(=O)c1ccc(O)c(CCO)c1 +502806,CC(=O)c1cc(CCO)c(O)cc1,181.08592,[M+H]+,15.0,test,CC(=O)c1ccc(O)c(CCO)c1 +502807,CC(=O)c1cc(CCO)c(O)cc1,181.08592,[M+H]+,20.0,test,CC(=O)c1ccc(O)c(CCO)c1 +502808,O=C(O)C1(c2cccs2)CCOCC1,211.04344,[M-H]-,20.0,test,O=C(O)C1(c2cccs2)CCOCC1 +502809,O=C(O)C1(c2cccs2)CCOCC1,211.04344,[M-H]-,20.0,test,O=C(O)C1(c2cccs2)CCOCC1 +502810,O=C(O)C1(c2cccs2)CCOCC1,211.04344,[M-H]-,60.0,test,O=C(O)C1(c2cccs2)CCOCC1 +502811,O=C(O)C1(c2cccs2)CCOCC1,211.04344,[M-H]-,15.0,test,O=C(O)C1(c2cccs2)CCOCC1 +502812,O=C(O)C1(c2cccs2)CCOCC1,211.04344,[M-H]-,20.0,test,O=C(O)C1(c2cccs2)CCOCC1 +502813,CC(C)(C)C(=O)NS(=O)(=O)c1ncc(Br)cc1,318.97575,[M-H]-,20.0,test,CC(C)(C)C(=O)NS(=O)(=O)c1ccc(Br)cn1 +502814,CC(C)(C)C(=O)NS(=O)(=O)c1ncc(Br)cc1,318.97575,[M-H]-,20.0,test,CC(C)(C)C(=O)NS(=O)(=O)c1ccc(Br)cn1 +502815,CC(C)(C)C(=O)NS(=O)(=O)c1ncc(Br)cc1,318.97575,[M-H]-,60.0,test,CC(C)(C)C(=O)NS(=O)(=O)c1ccc(Br)cn1 +502816,CC(C)(C)C(=O)NS(=O)(=O)c1ncc(Br)cc1,318.97575,[M-H]-,30.0,test,CC(C)(C)C(=O)NS(=O)(=O)c1ccc(Br)cn1 +502817,CC(C)(C)C(=O)NS(=O)(=O)c1ncc(Br)cc1,318.97575,[M-H]-,20.0,test,CC(C)(C)C(=O)NS(=O)(=O)c1ccc(Br)cn1 +502818,C[C@@]1(F)[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O,259.07357,[M-H]-,20.0,test,C[C@@]1(F)[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O +502819,C[C@@]1(F)[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O,259.07357,[M-H]-,20.0,test,C[C@@]1(F)[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O +502820,C[C@@]1(F)[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O,259.07357,[M-H]-,60.0,test,C[C@@]1(F)[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O +502821,C[C@@]1(F)[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O,259.07357,[M-H]-,15.0,test,C[C@@]1(F)[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O +502822,C[C@@]1(F)[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O,259.07357,[M-H]-,20.0,test,C[C@@]1(F)[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O +502823,C[C@@]1(F)[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O,295.05025,[M+Cl]-,20.0,test,C[C@@]1(F)[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O +502824,C[C@@]1(F)[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O,295.05025,[M+Cl]-,20.0,test,C[C@@]1(F)[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O +502825,C[C@@]1(F)[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O,295.05025,[M+Cl]-,60.0,test,C[C@@]1(F)[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O +502826,C[C@@]1(F)[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O,295.05025,[M+Cl]-,15.0,test,C[C@@]1(F)[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O +502827,C[C@@]1(F)[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O,295.05025,[M+Cl]-,20.0,test,C[C@@]1(F)[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O +502828,C[C@@]1(F)[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O,305.07905,[M+FA]-,20.0,test,C[C@@]1(F)[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O +502829,C[C@@]1(F)[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O,305.07905,[M+FA]-,20.0,test,C[C@@]1(F)[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O +502830,C[C@@]1(F)[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O,305.07905,[M+FA]-,60.0,test,C[C@@]1(F)[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O +502831,C[C@@]1(F)[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O,305.07905,[M+FA]-,15.0,test,C[C@@]1(F)[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O +502832,C[C@@]1(F)[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O,305.07905,[M+FA]-,20.0,test,C[C@@]1(F)[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O +502833,Cc1cn([C@H]2O[C@@H](CO)[C@H](O)[C@H]2F)c(=O)[nH]c1=O,305.07905,[M+FA]-,20.0,test,Cc1cn([C@H]2O[C@@H](CO)[C@H](O)[C@H]2F)c(=O)[nH]c1=O +502834,Cc1cn([C@H]2O[C@@H](CO)[C@H](O)[C@H]2F)c(=O)[nH]c1=O,305.07905,[M+FA]-,20.0,test,Cc1cn([C@H]2O[C@@H](CO)[C@H](O)[C@H]2F)c(=O)[nH]c1=O +502835,Cc1cn([C@H]2O[C@@H](CO)[C@H](O)[C@H]2F)c(=O)[nH]c1=O,305.07905,[M+FA]-,60.0,test,Cc1cn([C@H]2O[C@@H](CO)[C@H](O)[C@H]2F)c(=O)[nH]c1=O +502836,Cc1cn([C@H]2O[C@@H](CO)[C@H](O)[C@H]2F)c(=O)[nH]c1=O,305.07905,[M+FA]-,15.0,test,Cc1cn([C@H]2O[C@@H](CO)[C@H](O)[C@H]2F)c(=O)[nH]c1=O +502837,Cc1cn([C@H]2O[C@@H](CO)[C@H](O)[C@H]2F)c(=O)[nH]c1=O,305.07905,[M+FA]-,20.0,test,Cc1cn([C@H]2O[C@@H](CO)[C@H](O)[C@H]2F)c(=O)[nH]c1=O +502838,Cc1cn([C@H]2O[C@@H](CO)[C@H](O)[C@H]2F)c(=O)[nH]c1=O,305.07905,[M+FA]-,20.0,test,Cc1cn([C@H]2O[C@@H](CO)[C@H](O)[C@H]2F)c(=O)[nH]c1=O +502839,Cc1cn([C@H]2O[C@@H](CO)[C@H](O)[C@H]2F)c(=O)[nH]c1=O,305.07905,[M+FA]-,20.0,test,Cc1cn([C@H]2O[C@@H](CO)[C@H](O)[C@H]2F)c(=O)[nH]c1=O +502840,Cc1cn([C@H]2O[C@@H](CO)[C@H](O)[C@H]2F)c(=O)[nH]c1=O,305.07905,[M+FA]-,60.0,test,Cc1cn([C@H]2O[C@@H](CO)[C@H](O)[C@H]2F)c(=O)[nH]c1=O +502841,Cc1cn([C@H]2O[C@@H](CO)[C@H](O)[C@H]2F)c(=O)[nH]c1=O,305.07905,[M+FA]-,15.0,test,Cc1cn([C@H]2O[C@@H](CO)[C@H](O)[C@H]2F)c(=O)[nH]c1=O +502842,Cc1cn([C@H]2O[C@@H](CO)[C@H](O)[C@H]2F)c(=O)[nH]c1=O,305.07905,[M+FA]-,20.0,test,Cc1cn([C@H]2O[C@@H](CO)[C@H](O)[C@H]2F)c(=O)[nH]c1=O +502843,C[C@@]1(F)[C@@H](n2ccc(=O)[nH]c2=O)O[C@H](CO)[C@@H]1O,259.07357,[M-H]-,30.0,test,C[C@@]1(F)[C@@H](n2ccc(=O)[nH]c2=O)O[C@H](CO)[C@@H]1O +502844,C[C@@]1(F)[C@@H](n2ccc(=O)[nH]c2=O)O[C@H](CO)[C@@H]1O,259.07357,[M-H]-,30.0,test,C[C@@]1(F)[C@@H](n2ccc(=O)[nH]c2=O)O[C@H](CO)[C@@H]1O +502845,C[C@@]1(F)[C@@H](n2ccc(=O)[nH]c2=O)O[C@H](CO)[C@@H]1O,259.07357,[M-H]-,60.0,test,C[C@@]1(F)[C@@H](n2ccc(=O)[nH]c2=O)O[C@H](CO)[C@@H]1O +502846,C[C@@]1(F)[C@@H](n2ccc(=O)[nH]c2=O)O[C@H](CO)[C@@H]1O,259.07357,[M-H]-,20.0,test,C[C@@]1(F)[C@@H](n2ccc(=O)[nH]c2=O)O[C@H](CO)[C@@H]1O +502847,C[C@@]1(F)[C@@H](n2ccc(=O)[nH]c2=O)O[C@H](CO)[C@@H]1O,259.07357,[M-H]-,30.0,test,C[C@@]1(F)[C@@H](n2ccc(=O)[nH]c2=O)O[C@H](CO)[C@@H]1O +502848,C[C@@]1(F)[C@@H](n2ccc(=O)[nH]c2=O)O[C@H](CO)[C@@H]1O,295.05025,[M+Cl]-,20.0,test,C[C@@]1(F)[C@@H](n2ccc(=O)[nH]c2=O)O[C@H](CO)[C@@H]1O +502849,C[C@@]1(F)[C@@H](n2ccc(=O)[nH]c2=O)O[C@H](CO)[C@@H]1O,295.05025,[M+Cl]-,20.0,test,C[C@@]1(F)[C@@H](n2ccc(=O)[nH]c2=O)O[C@H](CO)[C@@H]1O +502850,C[C@@]1(F)[C@@H](n2ccc(=O)[nH]c2=O)O[C@H](CO)[C@@H]1O,295.05025,[M+Cl]-,60.0,test,C[C@@]1(F)[C@@H](n2ccc(=O)[nH]c2=O)O[C@H](CO)[C@@H]1O +502851,C[C@@]1(F)[C@@H](n2ccc(=O)[nH]c2=O)O[C@H](CO)[C@@H]1O,295.05025,[M+Cl]-,15.0,test,C[C@@]1(F)[C@@H](n2ccc(=O)[nH]c2=O)O[C@H](CO)[C@@H]1O +502852,C[C@@]1(F)[C@@H](n2ccc(=O)[nH]c2=O)O[C@H](CO)[C@@H]1O,295.05025,[M+Cl]-,20.0,test,C[C@@]1(F)[C@@H](n2ccc(=O)[nH]c2=O)O[C@H](CO)[C@@H]1O +502853,C[C@@]1(F)[C@@H](n2ccc(=O)[nH]c2=O)O[C@H](CO)[C@@H]1O,305.07905,[M+FA]-,20.0,test,C[C@@]1(F)[C@@H](n2ccc(=O)[nH]c2=O)O[C@H](CO)[C@@H]1O +502854,C[C@@]1(F)[C@@H](n2ccc(=O)[nH]c2=O)O[C@H](CO)[C@@H]1O,305.07905,[M+FA]-,20.0,test,C[C@@]1(F)[C@@H](n2ccc(=O)[nH]c2=O)O[C@H](CO)[C@@H]1O +502855,C[C@@]1(F)[C@@H](n2ccc(=O)[nH]c2=O)O[C@H](CO)[C@@H]1O,305.07905,[M+FA]-,60.0,test,C[C@@]1(F)[C@@H](n2ccc(=O)[nH]c2=O)O[C@H](CO)[C@@H]1O +502856,C[C@@]1(F)[C@@H](n2ccc(=O)[nH]c2=O)O[C@H](CO)[C@@H]1O,305.07905,[M+FA]-,15.0,test,C[C@@]1(F)[C@@H](n2ccc(=O)[nH]c2=O)O[C@H](CO)[C@@H]1O +502857,C[C@@]1(F)[C@@H](n2ccc(=O)[nH]c2=O)O[C@H](CO)[C@@H]1O,305.07905,[M+FA]-,20.0,test,C[C@@]1(F)[C@@H](n2ccc(=O)[nH]c2=O)O[C@H](CO)[C@@H]1O +502858,C[C@]1(F)[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O,305.07905,[M+FA]-,20.0,test,C[C@]1(F)[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O +502859,C[C@]1(F)[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O,305.07905,[M+FA]-,20.0,test,C[C@]1(F)[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O +502860,C[C@]1(F)[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O,305.07905,[M+FA]-,60.0,test,C[C@]1(F)[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O +502861,C[C@]1(F)[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O,305.07905,[M+FA]-,15.0,test,C[C@]1(F)[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O +502862,C[C@]1(F)[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O,305.07905,[M+FA]-,20.0,test,C[C@]1(F)[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O +502863,CS(=O)(=O)CCC(N)c1nc(-c2ccco2)no1,272.06995,[M+H]+,20.0,test,CS(=O)(=O)CCC(N)c1nc(-c2ccco2)no1 +502864,CS(=O)(=O)CCC(N)c1nc(-c2ccco2)no1,272.06995,[M+H]+,20.0,test,CS(=O)(=O)CCC(N)c1nc(-c2ccco2)no1 +502865,CS(=O)(=O)CCC(N)c1nc(-c2ccco2)no1,272.06995,[M+H]+,60.0,test,CS(=O)(=O)CCC(N)c1nc(-c2ccco2)no1 +502866,CS(=O)(=O)CCC(N)c1nc(-c2ccco2)no1,272.06995,[M+H]+,30.0,test,CS(=O)(=O)CCC(N)c1nc(-c2ccco2)no1 +502867,CS(=O)(=O)CCC(N)c1nc(-c2ccco2)no1,272.06995,[M+H]+,20.0,test,CS(=O)(=O)CCC(N)c1nc(-c2ccco2)no1 +502868,CS(=O)(=O)Nc1nnc(NC(=O)C2CCCC(F)(F)C2)s1,339.04026,[M-H]-,20.0,test,CS(=O)(=O)Nc1nnc(NC(=O)C2CCCC(F)(F)C2)s1 +502869,CS(=O)(=O)Nc1nnc(NC(=O)C2CCCC(F)(F)C2)s1,339.04026,[M-H]-,20.0,test,CS(=O)(=O)Nc1nnc(NC(=O)C2CCCC(F)(F)C2)s1 +502870,CS(=O)(=O)Nc1nnc(NC(=O)C2CCCC(F)(F)C2)s1,339.04026,[M-H]-,60.0,test,CS(=O)(=O)Nc1nnc(NC(=O)C2CCCC(F)(F)C2)s1 +502871,CS(=O)(=O)Nc1nnc(NC(=O)C2CCCC(F)(F)C2)s1,339.04026,[M-H]-,30.0,test,CS(=O)(=O)Nc1nnc(NC(=O)C2CCCC(F)(F)C2)s1 +502872,CS(=O)(=O)Nc1nnc(NC(=O)C2CCCC(F)(F)C2)s1,339.04026,[M-H]-,20.0,test,CS(=O)(=O)Nc1nnc(NC(=O)C2CCCC(F)(F)C2)s1 +502873,CS(=O)(=O)Nc1nnc(NC(=O)C2CCCC(F)(F)C2)s1,339.04026,[M-H]-,45.0,test,CS(=O)(=O)Nc1nnc(NC(=O)C2CCCC(F)(F)C2)s1 +502874,CS(=O)(=O)Nc1nnc(NC(=O)C2CCCC(F)(F)C2)s1,339.04026,[M-H]-,60.0,test,CS(=O)(=O)Nc1nnc(NC(=O)C2CCCC(F)(F)C2)s1 +502875,CS(=O)(=O)Nc1nnc(NC(=O)C2CCCC(F)(F)C2)s1,339.04026,[M-H]-,20.0,test,CS(=O)(=O)Nc1nnc(NC(=O)C2CCCC(F)(F)C2)s1 +502876,CS(=O)(=O)Nc1nnc(NC(=O)C2CCCC(F)(F)C2)s1,341.05481,[M+H]+,20.0,test,CS(=O)(=O)Nc1nnc(NC(=O)C2CCCC(F)(F)C2)s1 +502877,CS(=O)(=O)Nc1nnc(NC(=O)C2CCCC(F)(F)C2)s1,341.05481,[M+H]+,20.0,test,CS(=O)(=O)Nc1nnc(NC(=O)C2CCCC(F)(F)C2)s1 +502878,CS(=O)(=O)Nc1nnc(NC(=O)C2CCCC(F)(F)C2)s1,341.05481,[M+H]+,60.0,test,CS(=O)(=O)Nc1nnc(NC(=O)C2CCCC(F)(F)C2)s1 +502879,CS(=O)(=O)Nc1nnc(NC(=O)C2CCCC(F)(F)C2)s1,341.05481,[M+H]+,30.0,test,CS(=O)(=O)Nc1nnc(NC(=O)C2CCCC(F)(F)C2)s1 +502880,CS(=O)(=O)Nc1nnc(NC(=O)C2CCCC(F)(F)C2)s1,341.05481,[M+H]+,20.0,test,CS(=O)(=O)Nc1nnc(NC(=O)C2CCCC(F)(F)C2)s1 +502881,CS(=O)(=O)Nc1nnc(NC(=O)C2CCCC(F)(F)C2)s1,341.05481,[M+H]+,60.0,test,CS(=O)(=O)Nc1nnc(NC(=O)C2CCCC(F)(F)C2)s1 +502882,CS(=O)(=O)Nc1nnc(NC(=O)C2CCCC(F)(F)C2)s1,341.05481,[M+H]+,30.0,test,CS(=O)(=O)Nc1nnc(NC(=O)C2CCCC(F)(F)C2)s1 +502883,CS(=O)(=O)Nc1nnc(NC(=O)C2CCCC(F)(F)C2)s1,341.05481,[M+H]+,20.0,test,CS(=O)(=O)Nc1nnc(NC(=O)C2CCCC(F)(F)C2)s1 +502884,CCc1cn2CCC(C(=O)O)Cc2n1,193.09825,[M-H]-,20.0,test,CCc1cn2c(n1)CC(C(=O)O)CC2 +502885,CCc1cn2CCC(C(=O)O)Cc2n1,193.09825,[M-H]-,20.0,test,CCc1cn2c(n1)CC(C(=O)O)CC2 +502886,CCc1cn2CCC(C(=O)O)Cc2n1,193.09825,[M-H]-,15.0,test,CCc1cn2c(n1)CC(C(=O)O)CC2 +502887,CCc1cn2CCC(C(=O)O)Cc2n1,193.09825,[M-H]-,60.0,test,CCc1cn2c(n1)CC(C(=O)O)CC2 +502888,CCc1cn2CCC(C(=O)O)Cc2n1,193.09825,[M-H]-,30.0,test,CCc1cn2c(n1)CC(C(=O)O)CC2 +502889,CCc1cn2CCC(C(=O)O)Cc2n1,193.09825,[M-H]-,20.0,test,CCc1cn2c(n1)CC(C(=O)O)CC2 +502890,CCc1cn2CCC(C(=O)O)Cc2n1,193.09825,[M-H]-,60.0,test,CCc1cn2c(n1)CC(C(=O)O)CC2 +502891,CCc1cn2CCC(C(=O)O)Cc2n1,193.09825,[M-H]-,20.0,test,CCc1cn2c(n1)CC(C(=O)O)CC2 +502892,O=C(O)c1n[nH]c(C2CCCCC2)c1,193.09825,[M-H]-,20.0,test,O=C(O)c1cc(C2CCCCC2)[nH]n1 +502893,O=C(O)c1n[nH]c(C2CCCCC2)c1,193.09825,[M-H]-,20.0,test,O=C(O)c1cc(C2CCCCC2)[nH]n1 +502894,O=C(O)c1n[nH]c(C2CCCCC2)c1,193.09825,[M-H]-,60.0,test,O=C(O)c1cc(C2CCCCC2)[nH]n1 +502895,O=C(O)c1n[nH]c(C2CCCCC2)c1,193.09825,[M-H]-,30.0,test,O=C(O)c1cc(C2CCCCC2)[nH]n1 +502896,O=C(O)c1n[nH]c(C2CCCCC2)c1,193.09825,[M-H]-,20.0,test,O=C(O)c1cc(C2CCCCC2)[nH]n1 +502897,O=C(O)c1n[nH]c(C2CCCCC2)c1,193.09825,[M-H]-,60.0,test,O=C(O)c1cc(C2CCCCC2)[nH]n1 +502898,O=C(O)c1n[nH]c(C2CCCCC2)c1,193.09825,[M-H]-,30.0,test,O=C(O)c1cc(C2CCCCC2)[nH]n1 +502899,O=C(O)c1n[nH]c(C2CCCCC2)c1,193.09825,[M-H]-,20.0,test,O=C(O)c1cc(C2CCCCC2)[nH]n1 +502900,Cc1cn2CC(C(=O)O)CC(C)c2n1,193.09825,[M-H]-,20.0,test,Cc1cn2c(n1)C(C)CC(C(=O)O)C2 +502901,Cc1cn2CC(C(=O)O)CC(C)c2n1,193.09825,[M-H]-,20.0,test,Cc1cn2c(n1)C(C)CC(C(=O)O)C2 +502902,Cc1cn2CC(C(=O)O)CC(C)c2n1,193.09825,[M-H]-,60.0,test,Cc1cn2c(n1)C(C)CC(C(=O)O)C2 +502903,Cc1cn2CC(C(=O)O)CC(C)c2n1,193.09825,[M-H]-,30.0,test,Cc1cn2c(n1)C(C)CC(C(=O)O)C2 +502904,Cc1cn2CC(C(=O)O)CC(C)c2n1,193.09825,[M-H]-,20.0,test,Cc1cn2c(n1)C(C)CC(C(=O)O)C2 +502905,Cc1cn2CC(C(=O)O)CC(C)c2n1,193.09825,[M-H]-,60.0,test,Cc1cn2c(n1)C(C)CC(C(=O)O)C2 +502906,Cc1cn2CC(C(=O)O)CC(C)c2n1,193.09825,[M-H]-,30.0,test,Cc1cn2c(n1)C(C)CC(C(=O)O)C2 +502907,Cc1cn2CC(C(=O)O)CC(C)c2n1,193.09825,[M-H]-,20.0,test,Cc1cn2c(n1)C(C)CC(C(=O)O)C2 +502908,CC(C)(C(=O)O)n1ccc(C2CC2)n1,195.1128,[M+H]+,20.0,test,CC(C)(C(=O)O)n1ccc(C2CC2)n1 +502909,CC(C)(C(=O)O)n1ccc(C2CC2)n1,195.1128,[M+H]+,20.0,test,CC(C)(C(=O)O)n1ccc(C2CC2)n1 +502910,CC(C)(C(=O)O)n1ccc(C2CC2)n1,195.1128,[M+H]+,60.0,test,CC(C)(C(=O)O)n1ccc(C2CC2)n1 +502911,CC(C)(C(=O)O)n1ccc(C2CC2)n1,195.1128,[M+H]+,30.0,test,CC(C)(C(=O)O)n1ccc(C2CC2)n1 +502912,CC(C)(C(=O)O)n1ccc(C2CC2)n1,195.1128,[M+H]+,20.0,test,CC(C)(C(=O)O)n1ccc(C2CC2)n1 +502913,CC(C)(C(=O)O)n1ccc(C2CC2)n1,195.1128,[M+H]+,60.0,test,CC(C)(C(=O)O)n1ccc(C2CC2)n1 +502914,CC(C)(C(=O)O)n1ccc(C2CC2)n1,195.1128,[M+H]+,30.0,test,CC(C)(C(=O)O)n1ccc(C2CC2)n1 +502915,CC(C)(C(=O)O)n1ccc(C2CC2)n1,195.1128,[M+H]+,20.0,test,CC(C)(C(=O)O)n1ccc(C2CC2)n1 +502916,Cc1c(C(=O)O)cnn1C1CCCC1,195.1128,[M+H]+,20.0,test,Cc1c(C(=O)O)cnn1C1CCCC1 +502917,Cc1c(C(=O)O)cnn1C1CCCC1,195.1128,[M+H]+,20.0,test,Cc1c(C(=O)O)cnn1C1CCCC1 +502918,Cc1c(C(=O)O)cnn1C1CCCC1,195.1128,[M+H]+,60.0,test,Cc1c(C(=O)O)cnn1C1CCCC1 +502919,Cc1c(C(=O)O)cnn1C1CCCC1,195.1128,[M+H]+,30.0,test,Cc1c(C(=O)O)cnn1C1CCCC1 +502920,Cc1c(C(=O)O)cnn1C1CCCC1,195.1128,[M+H]+,20.0,test,Cc1c(C(=O)O)cnn1C1CCCC1 +502921,Cc1c(C(=O)O)cnn1C1CCCC1,195.1128,[M+H]+,60.0,test,Cc1c(C(=O)O)cnn1C1CCCC1 +502922,Cc1c(C(=O)O)cnn1C1CCCC1,195.1128,[M+H]+,30.0,test,Cc1c(C(=O)O)cnn1C1CCCC1 +502923,Cc1c(C(=O)O)cnn1C1CCCC1,195.1128,[M+H]+,20.0,test,Cc1c(C(=O)O)cnn1C1CCCC1 +502924,CC(C)n1ncc(C(=O)O)c1C1CC1,195.1128,[M+H]+,20.0,test,CC(C)n1ncc(C(=O)O)c1C1CC1 +502925,CC(C)n1ncc(C(=O)O)c1C1CC1,195.1128,[M+H]+,20.0,test,CC(C)n1ncc(C(=O)O)c1C1CC1 +502926,CC(C)n1ncc(C(=O)O)c1C1CC1,195.1128,[M+H]+,60.0,test,CC(C)n1ncc(C(=O)O)c1C1CC1 +502927,CC(C)n1ncc(C(=O)O)c1C1CC1,195.1128,[M+H]+,30.0,test,CC(C)n1ncc(C(=O)O)c1C1CC1 +502928,CC(C)n1ncc(C(=O)O)c1C1CC1,195.1128,[M+H]+,20.0,test,CC(C)n1ncc(C(=O)O)c1C1CC1 +502929,CC(C)n1ncc(C(=O)O)c1C1CC1,195.1128,[M+H]+,60.0,test,CC(C)n1ncc(C(=O)O)c1C1CC1 +502930,CC(C)n1ncc(C(=O)O)c1C1CC1,195.1128,[M+H]+,30.0,test,CC(C)n1ncc(C(=O)O)c1C1CC1 +502931,CC(C)n1ncc(C(=O)O)c1C1CC1,195.1128,[M+H]+,20.0,test,CC(C)n1ncc(C(=O)O)c1C1CC1 +502932,Cc1cc(C(=O)O)nn1C(C)C1CC1,177.10224,[M+H-H2O]+,20.0,test,Cc1cc(C(=O)O)nn1C(C)C1CC1 +502933,Cc1cc(C(=O)O)nn1C(C)C1CC1,177.10224,[M+H-H2O]+,20.0,test,Cc1cc(C(=O)O)nn1C(C)C1CC1 +502934,Cc1cc(C(=O)O)nn1C(C)C1CC1,177.10224,[M+H-H2O]+,60.0,test,Cc1cc(C(=O)O)nn1C(C)C1CC1 +502935,Cc1cc(C(=O)O)nn1C(C)C1CC1,177.10224,[M+H-H2O]+,30.0,test,Cc1cc(C(=O)O)nn1C(C)C1CC1 +502936,Cc1cc(C(=O)O)nn1C(C)C1CC1,177.10224,[M+H-H2O]+,20.0,test,Cc1cc(C(=O)O)nn1C(C)C1CC1 +502937,Cc1cc(C(=O)O)nn1C(C)C1CC1,195.1128,[M+H]+,20.0,test,Cc1cc(C(=O)O)nn1C(C)C1CC1 +502938,Cc1cc(C(=O)O)nn1C(C)C1CC1,195.1128,[M+H]+,20.0,test,Cc1cc(C(=O)O)nn1C(C)C1CC1 +502939,Cc1cc(C(=O)O)nn1C(C)C1CC1,195.1128,[M+H]+,60.0,test,Cc1cc(C(=O)O)nn1C(C)C1CC1 +502940,Cc1cc(C(=O)O)nn1C(C)C1CC1,195.1128,[M+H]+,30.0,test,Cc1cc(C(=O)O)nn1C(C)C1CC1 +502941,Cc1cc(C(=O)O)nn1C(C)C1CC1,195.1128,[M+H]+,20.0,test,Cc1cc(C(=O)O)nn1C(C)C1CC1 +502942,Cc1cc(C(=O)O)nn1C(C)C1CC1,195.1128,[M+H]+,60.0,test,Cc1cc(C(=O)O)nn1C(C)C1CC1 +502943,Cc1cc(C(=O)O)nn1C(C)C1CC1,195.1128,[M+H]+,30.0,test,Cc1cc(C(=O)O)nn1C(C)C1CC1 +502944,Cc1cc(C(=O)O)nn1C(C)C1CC1,195.1128,[M+H]+,20.0,test,Cc1cc(C(=O)O)nn1C(C)C1CC1 +502945,Cc1cc(C(=O)O)nn1C(C)C1CC1,217.09475,[M+Na]+,30.0,test,Cc1cc(C(=O)O)nn1C(C)C1CC1 +502946,Cc1cc(C(=O)O)nn1C(C)C1CC1,217.09475,[M+Na]+,30.0,test,Cc1cc(C(=O)O)nn1C(C)C1CC1 +502947,Cc1cc(C(=O)O)nn1C(C)C1CC1,217.09475,[M+Na]+,20.0,test,Cc1cc(C(=O)O)nn1C(C)C1CC1 +502948,Cc1cc(C(=O)O)nn1C(C)C1CC1,217.09475,[M+Na]+,60.0,test,Cc1cc(C(=O)O)nn1C(C)C1CC1 +502949,Cc1cc(C(=O)O)nn1C(C)C1CC1,217.09475,[M+Na]+,30.0,test,Cc1cc(C(=O)O)nn1C(C)C1CC1 +502950,O=C(O)CCn1ncc2c1CCCC2,177.10224,[M+H-H2O]+,20.0,test,O=C(O)CCn1ncc2c1CCCC2 +502951,O=C(O)CCn1ncc2c1CCCC2,177.10224,[M+H-H2O]+,20.0,test,O=C(O)CCn1ncc2c1CCCC2 +502952,O=C(O)CCn1ncc2c1CCCC2,177.10224,[M+H-H2O]+,60.0,test,O=C(O)CCn1ncc2c1CCCC2 +502953,O=C(O)CCn1ncc2c1CCCC2,177.10224,[M+H-H2O]+,30.0,test,O=C(O)CCn1ncc2c1CCCC2 +502954,O=C(O)CCn1ncc2c1CCCC2,177.10224,[M+H-H2O]+,20.0,test,O=C(O)CCn1ncc2c1CCCC2 +502955,O=C(O)CCn1ncc2c1CCCC2,195.1128,[M+H]+,20.0,test,O=C(O)CCn1ncc2c1CCCC2 +502956,O=C(O)CCn1ncc2c1CCCC2,195.1128,[M+H]+,20.0,test,O=C(O)CCn1ncc2c1CCCC2 +502957,O=C(O)CCn1ncc2c1CCCC2,195.1128,[M+H]+,30.0,test,O=C(O)CCn1ncc2c1CCCC2 +502958,O=C(O)CCn1ncc2c1CCCC2,195.1128,[M+H]+,60.0,test,O=C(O)CCn1ncc2c1CCCC2 +502959,O=C(O)CCn1ncc2c1CCCC2,195.1128,[M+H]+,20.0,test,O=C(O)CCn1ncc2c1CCCC2 +502960,O=C(O)CCn1ncc2c1CCCC2,195.1128,[M+H]+,45.0,test,O=C(O)CCn1ncc2c1CCCC2 +502961,O=C(O)CCn1ncc2c1CCCC2,195.1128,[M+H]+,30.0,test,O=C(O)CCn1ncc2c1CCCC2 +502962,O=C(O)CCn1ncc2c1CCCC2,195.1128,[M+H]+,60.0,test,O=C(O)CCn1ncc2c1CCCC2 +502963,O=C(O)CCn1ncc2c1CCCC2,195.1128,[M+H]+,20.0,test,O=C(O)CCn1ncc2c1CCCC2 +502964,O=C(O)C1CCCCC1n1cccn1,177.10224,[M+H-H2O]+,20.0,test,O=C(O)C1CCCCC1n1cccn1 +502965,O=C(O)C1CCCCC1n1cccn1,177.10224,[M+H-H2O]+,20.0,test,O=C(O)C1CCCCC1n1cccn1 +502966,O=C(O)C1CCCCC1n1cccn1,177.10224,[M+H-H2O]+,60.0,test,O=C(O)C1CCCCC1n1cccn1 +502967,O=C(O)C1CCCCC1n1cccn1,177.10224,[M+H-H2O]+,30.0,test,O=C(O)C1CCCCC1n1cccn1 +502968,O=C(O)C1CCCCC1n1cccn1,177.10224,[M+H-H2O]+,20.0,test,O=C(O)C1CCCCC1n1cccn1 +502969,O=C(O)C1CCCCC1n1cccn1,195.1128,[M+H]+,20.0,test,O=C(O)C1CCCCC1n1cccn1 +502970,O=C(O)C1CCCCC1n1cccn1,195.1128,[M+H]+,20.0,test,O=C(O)C1CCCCC1n1cccn1 +502971,O=C(O)C1CCCCC1n1cccn1,195.1128,[M+H]+,60.0,test,O=C(O)C1CCCCC1n1cccn1 +502972,O=C(O)C1CCCCC1n1cccn1,195.1128,[M+H]+,30.0,test,O=C(O)C1CCCCC1n1cccn1 +502973,O=C(O)C1CCCCC1n1cccn1,195.1128,[M+H]+,20.0,test,O=C(O)C1CCCCC1n1cccn1 +502974,O=C(O)C1CCCCC1n1cccn1,195.1128,[M+H]+,60.0,test,O=C(O)C1CCCCC1n1cccn1 +502975,O=C(O)C1CCCCC1n1cccn1,195.1128,[M+H]+,30.0,test,O=C(O)C1CCCCC1n1cccn1 +502976,O=C(O)C1CCCCC1n1cccn1,195.1128,[M+H]+,20.0,test,O=C(O)C1CCCCC1n1cccn1 +502977,Cc1cn2CC(C(=O)O)CC(C)c2n1,195.1128,[M+H]+,20.0,test,Cc1cn2c(n1)C(C)CC(C(=O)O)C2 +502978,Cc1cn2CC(C(=O)O)CC(C)c2n1,195.1128,[M+H]+,20.0,test,Cc1cn2c(n1)C(C)CC(C(=O)O)C2 +502979,Cc1cn2CC(C(=O)O)CC(C)c2n1,195.1128,[M+H]+,60.0,test,Cc1cn2c(n1)C(C)CC(C(=O)O)C2 +502980,Cc1cn2CC(C(=O)O)CC(C)c2n1,195.1128,[M+H]+,20.0,test,Cc1cn2c(n1)C(C)CC(C(=O)O)C2 +502981,Cc1cn2CC(C(=O)O)CC(C)c2n1,195.1128,[M+H]+,45.0,test,Cc1cn2c(n1)C(C)CC(C(=O)O)C2 +502982,Cc1cn2CC(C(=O)O)CC(C)c2n1,195.1128,[M+H]+,60.0,test,Cc1cn2c(n1)C(C)CC(C(=O)O)C2 +502983,Cc1cn2CC(C(=O)O)CC(C)c2n1,195.1128,[M+H]+,20.0,test,Cc1cn2c(n1)C(C)CC(C(=O)O)C2 +502984,Cc1cn2CC(C(=O)O)CC(C)c2n1,195.1128,[M+H]+,45.0,test,Cc1cn2c(n1)C(C)CC(C(=O)O)C2 +502985,O=C(O)c1cn(C2CCCCC2)nc1,195.1128,[M+H]+,20.0,test,O=C(O)c1cnn(C2CCCCC2)c1 +502986,O=C(O)c1cn(C2CCCCC2)nc1,195.1128,[M+H]+,20.0,test,O=C(O)c1cnn(C2CCCCC2)c1 +502987,O=C(O)c1cn(C2CCCCC2)nc1,195.1128,[M+H]+,60.0,test,O=C(O)c1cnn(C2CCCCC2)c1 +502988,O=C(O)c1cn(C2CCCCC2)nc1,195.1128,[M+H]+,30.0,test,O=C(O)c1cnn(C2CCCCC2)c1 +502989,O=C(O)c1cn(C2CCCCC2)nc1,195.1128,[M+H]+,20.0,test,O=C(O)c1cnn(C2CCCCC2)c1 +502990,O=C(O)c1cn(C2CCCCC2)nc1,195.1128,[M+H]+,60.0,test,O=C(O)c1cnn(C2CCCCC2)c1 +502991,O=C(O)c1cn(C2CCCCC2)nc1,195.1128,[M+H]+,30.0,test,O=C(O)c1cnn(C2CCCCC2)c1 +502992,O=C(O)c1cn(C2CCCCC2)nc1,195.1128,[M+H]+,20.0,test,O=C(O)c1cnn(C2CCCCC2)c1 +502993,CC1CCCn2c(CC(=O)O)cnc12,195.1128,[M+H]+,20.0,test,CC1CCCn2c(CC(=O)O)cnc21 +502994,CC1CCCn2c(CC(=O)O)cnc12,195.1128,[M+H]+,20.0,test,CC1CCCn2c(CC(=O)O)cnc21 +502995,CC1CCCn2c(CC(=O)O)cnc12,195.1128,[M+H]+,60.0,test,CC1CCCn2c(CC(=O)O)cnc21 +502996,CC1CCCn2c(CC(=O)O)cnc12,195.1128,[M+H]+,20.0,test,CC1CCCn2c(CC(=O)O)cnc21 +502997,CC1CCCn2c(CC(=O)O)cnc12,195.1128,[M+H]+,45.0,test,CC1CCCn2c(CC(=O)O)cnc21 +502998,CC1CCCn2c(CC(=O)O)cnc12,195.1128,[M+H]+,60.0,test,CC1CCCn2c(CC(=O)O)cnc21 +502999,CC1CCCn2c(CC(=O)O)cnc12,195.1128,[M+H]+,20.0,test,CC1CCCn2c(CC(=O)O)cnc21 +503000,CC1CCCn2c(CC(=O)O)cnc12,195.1128,[M+H]+,45.0,test,CC1CCCn2c(CC(=O)O)cnc21 +503001,CCc1cn2CCC(C(=O)O)Cc2n1,195.1128,[M+H]+,20.0,test,CCc1cn2c(n1)CC(C(=O)O)CC2 +503002,CCc1cn2CCC(C(=O)O)Cc2n1,195.1128,[M+H]+,20.0,test,CCc1cn2c(n1)CC(C(=O)O)CC2 +503003,CCc1cn2CCC(C(=O)O)Cc2n1,195.1128,[M+H]+,60.0,test,CCc1cn2c(n1)CC(C(=O)O)CC2 +503004,CCc1cn2CCC(C(=O)O)Cc2n1,195.1128,[M+H]+,20.0,test,CCc1cn2c(n1)CC(C(=O)O)CC2 +503005,CCc1cn2CCC(C(=O)O)Cc2n1,195.1128,[M+H]+,60.0,test,CCc1cn2c(n1)CC(C(=O)O)CC2 +503006,CCc1cn2CCC(C(=O)O)Cc2n1,195.1128,[M+H]+,20.0,test,CCc1cn2c(n1)CC(C(=O)O)CC2 +503007,O=C(O)c1c(C2CCCCC2)[nH]nc1,195.1128,[M+H]+,20.0,test,O=C(O)c1cn[nH]c1C1CCCCC1 +503008,O=C(O)c1c(C2CCCCC2)[nH]nc1,195.1128,[M+H]+,20.0,test,O=C(O)c1cn[nH]c1C1CCCCC1 +503009,O=C(O)c1c(C2CCCCC2)[nH]nc1,195.1128,[M+H]+,60.0,test,O=C(O)c1cn[nH]c1C1CCCCC1 +503010,O=C(O)c1c(C2CCCCC2)[nH]nc1,195.1128,[M+H]+,20.0,test,O=C(O)c1cn[nH]c1C1CCCCC1 +503011,O=C(O)c1c(C2CCCCC2)[nH]nc1,195.1128,[M+H]+,45.0,test,O=C(O)c1cn[nH]c1C1CCCCC1 +503012,O=C(O)c1c(C2CCCCC2)[nH]nc1,195.1128,[M+H]+,60.0,test,O=C(O)c1cn[nH]c1C1CCCCC1 +503013,O=C(O)c1c(C2CCCCC2)[nH]nc1,195.1128,[M+H]+,20.0,test,O=C(O)c1cn[nH]c1C1CCCCC1 +503014,O=C(O)c1c(C2CCCCC2)[nH]nc1,195.1128,[M+H]+,45.0,test,O=C(O)c1cn[nH]c1C1CCCCC1 +503015,O=C(O)c1n[nH]c(C2CCCCC2)c1,177.10224,[M+H-H2O]+,20.0,test,O=C(O)c1cc(C2CCCCC2)[nH]n1 +503016,O=C(O)c1n[nH]c(C2CCCCC2)c1,177.10224,[M+H-H2O]+,20.0,test,O=C(O)c1cc(C2CCCCC2)[nH]n1 +503017,O=C(O)c1n[nH]c(C2CCCCC2)c1,177.10224,[M+H-H2O]+,60.0,test,O=C(O)c1cc(C2CCCCC2)[nH]n1 +503018,O=C(O)c1n[nH]c(C2CCCCC2)c1,177.10224,[M+H-H2O]+,30.0,test,O=C(O)c1cc(C2CCCCC2)[nH]n1 +503019,O=C(O)c1n[nH]c(C2CCCCC2)c1,177.10224,[M+H-H2O]+,20.0,test,O=C(O)c1cc(C2CCCCC2)[nH]n1 +503020,O=C(O)c1n[nH]c(C2CCCCC2)c1,195.1128,[M+H]+,20.0,test,O=C(O)c1cc(C2CCCCC2)[nH]n1 +503021,O=C(O)c1n[nH]c(C2CCCCC2)c1,195.1128,[M+H]+,20.0,test,O=C(O)c1cc(C2CCCCC2)[nH]n1 +503022,O=C(O)c1n[nH]c(C2CCCCC2)c1,195.1128,[M+H]+,60.0,test,O=C(O)c1cc(C2CCCCC2)[nH]n1 +503023,O=C(O)c1n[nH]c(C2CCCCC2)c1,195.1128,[M+H]+,30.0,test,O=C(O)c1cc(C2CCCCC2)[nH]n1 +503024,O=C(O)c1n[nH]c(C2CCCCC2)c1,195.1128,[M+H]+,20.0,test,O=C(O)c1cc(C2CCCCC2)[nH]n1 +503025,O=C(O)c1n[nH]c(C2CCCCC2)c1,195.1128,[M+H]+,60.0,test,O=C(O)c1cc(C2CCCCC2)[nH]n1 +503026,O=C(O)c1n[nH]c(C2CCCCC2)c1,195.1128,[M+H]+,20.0,test,O=C(O)c1cc(C2CCCCC2)[nH]n1 +503027,O=C(O)Cc1nn(C2CCCC2)cc1,195.1128,[M+H]+,20.0,test,O=C(O)Cc1ccn(C2CCCC2)n1 +503028,O=C(O)Cc1nn(C2CCCC2)cc1,195.1128,[M+H]+,20.0,test,O=C(O)Cc1ccn(C2CCCC2)n1 +503029,O=C(O)Cc1nn(C2CCCC2)cc1,195.1128,[M+H]+,30.0,test,O=C(O)Cc1ccn(C2CCCC2)n1 +503030,O=C(O)Cc1nn(C2CCCC2)cc1,195.1128,[M+H]+,60.0,test,O=C(O)Cc1ccn(C2CCCC2)n1 +503031,O=C(O)Cc1nn(C2CCCC2)cc1,195.1128,[M+H]+,15.0,test,O=C(O)Cc1ccn(C2CCCC2)n1 +503032,O=C(O)Cc1nn(C2CCCC2)cc1,195.1128,[M+H]+,20.0,test,O=C(O)Cc1ccn(C2CCCC2)n1 +503033,O=C(O)Cc1nn(C2CCCC2)cc1,195.1128,[M+H]+,60.0,test,O=C(O)Cc1ccn(C2CCCC2)n1 +503034,O=C(O)Cc1nn(C2CCCC2)cc1,195.1128,[M+H]+,20.0,test,O=C(O)Cc1ccn(C2CCCC2)n1 +503035,O=C(O)c1nn(C2CCCCC2)cc1,177.10224,[M+H-H2O]+,15.0,test,O=C(O)c1ccn(C2CCCCC2)n1 +503036,O=C(O)c1nn(C2CCCCC2)cc1,177.10224,[M+H-H2O]+,15.0,test,O=C(O)c1ccn(C2CCCCC2)n1 +503037,O=C(O)c1nn(C2CCCCC2)cc1,177.10224,[M+H-H2O]+,20.0,test,O=C(O)c1ccn(C2CCCCC2)n1 +503038,O=C(O)c1nn(C2CCCCC2)cc1,177.10224,[M+H-H2O]+,60.0,test,O=C(O)c1ccn(C2CCCCC2)n1 +503039,O=C(O)c1nn(C2CCCCC2)cc1,177.10224,[M+H-H2O]+,15.0,test,O=C(O)c1ccn(C2CCCCC2)n1 +503040,O=C(O)c1nn(C2CCCCC2)cc1,195.1128,[M+H]+,20.0,test,O=C(O)c1ccn(C2CCCCC2)n1 +503041,O=C(O)c1nn(C2CCCCC2)cc1,195.1128,[M+H]+,20.0,test,O=C(O)c1ccn(C2CCCCC2)n1 +503042,O=C(O)c1nn(C2CCCCC2)cc1,195.1128,[M+H]+,30.0,test,O=C(O)c1ccn(C2CCCCC2)n1 +503043,O=C(O)c1nn(C2CCCCC2)cc1,195.1128,[M+H]+,60.0,test,O=C(O)c1ccn(C2CCCCC2)n1 +503044,O=C(O)c1nn(C2CCCCC2)cc1,195.1128,[M+H]+,20.0,test,O=C(O)c1ccn(C2CCCCC2)n1 +503045,O=C(O)c1nn(C2CCCCC2)cc1,195.1128,[M+H]+,45.0,test,O=C(O)c1ccn(C2CCCCC2)n1 +503046,O=C(O)c1nn(C2CCCCC2)cc1,195.1128,[M+H]+,60.0,test,O=C(O)c1ccn(C2CCCCC2)n1 +503047,O=C(O)c1nn(C2CCCCC2)cc1,195.1128,[M+H]+,20.0,test,O=C(O)c1ccn(C2CCCCC2)n1 +503048,O=C(O)c1nn(C2CCCCC2)cc1,217.09475,[M+Na]+,20.0,test,O=C(O)c1ccn(C2CCCCC2)n1 +503049,O=C(O)c1nn(C2CCCCC2)cc1,217.09475,[M+Na]+,20.0,test,O=C(O)c1ccn(C2CCCCC2)n1 +503050,O=C(O)c1nn(C2CCCCC2)cc1,217.09475,[M+Na]+,30.0,test,O=C(O)c1ccn(C2CCCCC2)n1 +503051,O=C(O)c1nn(C2CCCCC2)cc1,217.09475,[M+Na]+,20.0,test,O=C(O)c1ccn(C2CCCCC2)n1 +503052,O=C(O)c1nn(C2CCCCC2)cc1,217.09475,[M+Na]+,20.0,test,O=C(O)c1ccn(C2CCCCC2)n1 +503053,NC(=O)OC[C@H](N)Cc1ccccc1,195.1128,[M+H]+,20.0,test,NC(=O)OC[C@H](N)Cc1ccccc1 +503054,NC(=O)OC[C@H](N)Cc1ccccc1,195.1128,[M+H]+,20.0,test,NC(=O)OC[C@H](N)Cc1ccccc1 +503055,NC(=O)OC[C@H](N)Cc1ccccc1,195.1128,[M+H]+,60.0,test,NC(=O)OC[C@H](N)Cc1ccccc1 +503056,NC(=O)OC[C@H](N)Cc1ccccc1,195.1128,[M+H]+,15.0,test,NC(=O)OC[C@H](N)Cc1ccccc1 +503057,NC(=O)OC[C@H](N)Cc1ccccc1,195.1128,[M+H]+,20.0,test,NC(=O)OC[C@H](N)Cc1ccccc1 +503058,NC(=O)OC[C@H](N)Cc1ccccc1,195.1128,[M+H]+,20.0,test,NC(=O)OC[C@H](N)Cc1ccccc1 +503059,NC(=O)OC[C@H](N)Cc1ccccc1,195.1128,[M+H]+,20.0,test,NC(=O)OC[C@H](N)Cc1ccccc1 +503060,NC(=O)OC[C@H](N)Cc1ccccc1,195.1128,[M+H]+,60.0,test,NC(=O)OC[C@H](N)Cc1ccccc1 +503061,NC(=O)OC[C@H](N)Cc1ccccc1,195.1128,[M+H]+,15.0,test,NC(=O)OC[C@H](N)Cc1ccccc1 +503062,NC(=O)OC[C@H](N)Cc1ccccc1,195.1128,[M+H]+,20.0,test,NC(=O)OC[C@H](N)Cc1ccccc1 +503063,CN1CCN(c2nnc(C(=O)O)cc2)CC1,223.11895,[M+H]+,20.0,test,CN1CCN(c2ccc(C(=O)O)nn2)CC1 +503064,CN1CCN(c2nnc(C(=O)O)cc2)CC1,223.11895,[M+H]+,20.0,test,CN1CCN(c2ccc(C(=O)O)nn2)CC1 +503065,CN1CCN(c2nnc(C(=O)O)cc2)CC1,223.11895,[M+H]+,30.0,test,CN1CCN(c2ccc(C(=O)O)nn2)CC1 +503066,CN1CCN(c2nnc(C(=O)O)cc2)CC1,223.11895,[M+H]+,60.0,test,CN1CCN(c2ccc(C(=O)O)nn2)CC1 +503067,CN1CCN(c2nnc(C(=O)O)cc2)CC1,223.11895,[M+H]+,20.0,test,CN1CCN(c2ccc(C(=O)O)nn2)CC1 +503068,CN1CCN(c2nnc(C(=O)O)cc2)CC1,223.11895,[M+H]+,45.0,test,CN1CCN(c2ccc(C(=O)O)nn2)CC1 +503069,CN1CCN(c2nnc(C(=O)O)cc2)CC1,223.11895,[M+H]+,60.0,test,CN1CCN(c2ccc(C(=O)O)nn2)CC1 +503070,CN1CCN(c2nnc(C(=O)O)cc2)CC1,223.11895,[M+H]+,20.0,test,CN1CCN(c2ccc(C(=O)O)nn2)CC1 +503071,CN1CCN(c2ncc(C(=O)O)nc2)CC1,223.11895,[M+H]+,30.0,test,CN1CCN(c2cnc(C(=O)O)cn2)CC1 +503072,CN1CCN(c2ncc(C(=O)O)nc2)CC1,223.11895,[M+H]+,30.0,test,CN1CCN(c2cnc(C(=O)O)cn2)CC1 +503073,CN1CCN(c2ncc(C(=O)O)nc2)CC1,223.11895,[M+H]+,20.0,test,CN1CCN(c2cnc(C(=O)O)cn2)CC1 +503074,CN1CCN(c2ncc(C(=O)O)nc2)CC1,223.11895,[M+H]+,60.0,test,CN1CCN(c2cnc(C(=O)O)cn2)CC1 +503075,CN1CCN(c2ncc(C(=O)O)nc2)CC1,223.11895,[M+H]+,30.0,test,CN1CCN(c2cnc(C(=O)O)cn2)CC1 +503076,CC(C)Cn1c(=O)n(C)c(=O)c2c1nc[nH]2,221.1044,[M-H]-,20.0,test,CC(C)Cn1c(=O)n(C)c(=O)c2[nH]cnc21 +503077,CC(C)Cn1c(=O)n(C)c(=O)c2c1nc[nH]2,221.1044,[M-H]-,20.0,test,CC(C)Cn1c(=O)n(C)c(=O)c2[nH]cnc21 +503078,CC(C)Cn1c(=O)n(C)c(=O)c2c1nc[nH]2,221.1044,[M-H]-,60.0,test,CC(C)Cn1c(=O)n(C)c(=O)c2[nH]cnc21 +503079,CC(C)Cn1c(=O)n(C)c(=O)c2c1nc[nH]2,221.1044,[M-H]-,20.0,test,CC(C)Cn1c(=O)n(C)c(=O)c2[nH]cnc21 +503080,CC(C)Cn1c(=O)n(C)c(=O)c2c1nc[nH]2,221.1044,[M-H]-,45.0,test,CC(C)Cn1c(=O)n(C)c(=O)c2[nH]cnc21 +503081,CC(C)Cn1c(=O)n(C)c(=O)c2c1nc[nH]2,223.11895,[M+H]+,20.0,test,CC(C)Cn1c(=O)n(C)c(=O)c2[nH]cnc21 +503082,CC(C)Cn1c(=O)n(C)c(=O)c2c1nc[nH]2,223.11895,[M+H]+,20.0,test,CC(C)Cn1c(=O)n(C)c(=O)c2[nH]cnc21 +503083,CC(C)Cn1c(=O)n(C)c(=O)c2c1nc[nH]2,223.11895,[M+H]+,60.0,test,CC(C)Cn1c(=O)n(C)c(=O)c2[nH]cnc21 +503084,CC(C)Cn1c(=O)n(C)c(=O)c2c1nc[nH]2,223.11895,[M+H]+,30.0,test,CC(C)Cn1c(=O)n(C)c(=O)c2[nH]cnc21 +503085,CC(C)Cn1c(=O)n(C)c(=O)c2c1nc[nH]2,223.11895,[M+H]+,20.0,test,CC(C)Cn1c(=O)n(C)c(=O)c2[nH]cnc21 +503086,Cc1cn([C@@H]2O[C@H](CO)[C@@H](N=[N+]=[N-])[C@H]2O)c(=O)nc1N,283.11493,[M+H]+,20.0,test,Cc1cn([C@@H]2O[C@H](CO)[C@@H](N=[N+]=[N-])[C@H]2O)c(=O)nc1N +503087,Cc1cn([C@@H]2O[C@H](CO)[C@@H](N=[N+]=[N-])[C@H]2O)c(=O)nc1N,283.11493,[M+H]+,20.0,test,Cc1cn([C@@H]2O[C@H](CO)[C@@H](N=[N+]=[N-])[C@H]2O)c(=O)nc1N +503088,Cc1cn([C@@H]2O[C@H](CO)[C@@H](N=[N+]=[N-])[C@H]2O)c(=O)nc1N,283.11493,[M+H]+,60.0,test,Cc1cn([C@@H]2O[C@H](CO)[C@@H](N=[N+]=[N-])[C@H]2O)c(=O)nc1N +503089,Cc1cn([C@@H]2O[C@H](CO)[C@@H](N=[N+]=[N-])[C@H]2O)c(=O)nc1N,283.11493,[M+H]+,15.0,test,Cc1cn([C@@H]2O[C@H](CO)[C@@H](N=[N+]=[N-])[C@H]2O)c(=O)nc1N +503090,Cc1cn([C@@H]2O[C@H](CO)[C@@H](N=[N+]=[N-])[C@H]2O)c(=O)nc1N,283.11493,[M+H]+,20.0,test,Cc1cn([C@@H]2O[C@H](CO)[C@@H](N=[N+]=[N-])[C@H]2O)c(=O)nc1N +503091,Cc1nnc(NC(=O)N(C)Cc2cn(C)nc2)s1,265.0877,[M-H]-,20.0,test,Cc1nnc(NC(=O)N(C)Cc2cnn(C)c2)s1 +503092,Cc1nnc(NC(=O)N(C)Cc2cn(C)nc2)s1,265.0877,[M-H]-,20.0,test,Cc1nnc(NC(=O)N(C)Cc2cnn(C)c2)s1 +503093,Cc1nnc(NC(=O)N(C)Cc2cn(C)nc2)s1,265.0877,[M-H]-,60.0,test,Cc1nnc(NC(=O)N(C)Cc2cnn(C)c2)s1 +503094,Cc1nnc(NC(=O)N(C)Cc2cn(C)nc2)s1,265.0877,[M-H]-,30.0,test,Cc1nnc(NC(=O)N(C)Cc2cnn(C)c2)s1 +503095,Cc1nnc(NC(=O)N(C)Cc2cn(C)nc2)s1,265.0877,[M-H]-,20.0,test,Cc1nnc(NC(=O)N(C)Cc2cnn(C)c2)s1 +503096,Cc1nnc(NC(=O)N(C)Cc2cn(C)nc2)s1,267.10226,[M+H]+,20.0,test,Cc1nnc(NC(=O)N(C)Cc2cnn(C)c2)s1 +503097,Cc1nnc(NC(=O)N(C)Cc2cn(C)nc2)s1,267.10226,[M+H]+,20.0,test,Cc1nnc(NC(=O)N(C)Cc2cnn(C)c2)s1 +503098,Cc1nnc(NC(=O)N(C)Cc2cn(C)nc2)s1,267.10226,[M+H]+,60.0,test,Cc1nnc(NC(=O)N(C)Cc2cnn(C)c2)s1 +503099,Cc1nnc(NC(=O)N(C)Cc2cn(C)nc2)s1,267.10226,[M+H]+,15.0,test,Cc1nnc(NC(=O)N(C)Cc2cnn(C)c2)s1 +503100,Cc1nnc(NC(=O)N(C)Cc2cn(C)nc2)s1,267.10226,[M+H]+,20.0,test,Cc1nnc(NC(=O)N(C)Cc2cnn(C)c2)s1 +503101,CC1=C(CCCCC(=O)O)COC1=O,197.08193,[M-H]-,30.0,test,CC1=C(CCCCC(=O)O)COC1=O +503102,CC1=C(CCCCC(=O)O)COC1=O,197.08193,[M-H]-,30.0,test,CC1=C(CCCCC(=O)O)COC1=O +503103,CC1=C(CCCCC(=O)O)COC1=O,197.08193,[M-H]-,60.0,test,CC1=C(CCCCC(=O)O)COC1=O +503104,CC1=C(CCCCC(=O)O)COC1=O,197.08193,[M-H]-,20.0,test,CC1=C(CCCCC(=O)O)COC1=O +503105,CC1=C(CCCCC(=O)O)COC1=O,197.08193,[M-H]-,30.0,test,CC1=C(CCCCC(=O)O)COC1=O +503106,Cn1cc(S(=O)(=O)N(CC(=O)O)CC2CC2)cn1,272.07105,[M-H]-,20.0,test,Cn1cc(S(=O)(=O)N(CC(=O)O)CC2CC2)cn1 +503107,Cn1cc(S(=O)(=O)N(CC(=O)O)CC2CC2)cn1,272.07105,[M-H]-,20.0,test,Cn1cc(S(=O)(=O)N(CC(=O)O)CC2CC2)cn1 +503108,Cn1cc(S(=O)(=O)N(CC(=O)O)CC2CC2)cn1,272.07105,[M-H]-,60.0,test,Cn1cc(S(=O)(=O)N(CC(=O)O)CC2CC2)cn1 +503109,Cn1cc(S(=O)(=O)N(CC(=O)O)CC2CC2)cn1,272.07105,[M-H]-,30.0,test,Cn1cc(S(=O)(=O)N(CC(=O)O)CC2CC2)cn1 +503110,Cn1cc(S(=O)(=O)N(CC(=O)O)CC2CC2)cn1,272.07105,[M-H]-,20.0,test,Cn1cc(S(=O)(=O)N(CC(=O)O)CC2CC2)cn1 +503111,Cn1cc(S(=O)(=O)N(CC(=O)O)CC2CC2)cn1,272.07105,[M-H]-,60.0,test,Cn1cc(S(=O)(=O)N(CC(=O)O)CC2CC2)cn1 +503112,Cn1cc(S(=O)(=O)N(CC(=O)O)CC2CC2)cn1,272.07105,[M-H]-,30.0,test,Cn1cc(S(=O)(=O)N(CC(=O)O)CC2CC2)cn1 +503113,Cn1cc(S(=O)(=O)N(CC(=O)O)CC2CC2)cn1,272.07105,[M-H]-,20.0,test,Cn1cc(S(=O)(=O)N(CC(=O)O)CC2CC2)cn1 +503114,CCC1(C(=O)O)CCN(S(=O)(=O)c2cnc[nH]2)C1,272.07105,[M-H]-,20.0,test,CCC1(C(=O)O)CCN(S(=O)(=O)c2cnc[nH]2)C1 +503115,CCC1(C(=O)O)CCN(S(=O)(=O)c2cnc[nH]2)C1,272.07105,[M-H]-,20.0,test,CCC1(C(=O)O)CCN(S(=O)(=O)c2cnc[nH]2)C1 +503116,CCC1(C(=O)O)CCN(S(=O)(=O)c2cnc[nH]2)C1,272.07105,[M-H]-,60.0,test,CCC1(C(=O)O)CCN(S(=O)(=O)c2cnc[nH]2)C1 +503117,CCC1(C(=O)O)CCN(S(=O)(=O)c2cnc[nH]2)C1,272.07105,[M-H]-,30.0,test,CCC1(C(=O)O)CCN(S(=O)(=O)c2cnc[nH]2)C1 +503118,CCC1(C(=O)O)CCN(S(=O)(=O)c2cnc[nH]2)C1,272.07105,[M-H]-,20.0,test,CCC1(C(=O)O)CCN(S(=O)(=O)c2cnc[nH]2)C1 +503119,CCC1(C(=O)O)CCN(S(=O)(=O)c2cnc[nH]2)C1,272.07105,[M-H]-,60.0,test,CCC1(C(=O)O)CCN(S(=O)(=O)c2cnc[nH]2)C1 +503120,CCC1(C(=O)O)CCN(S(=O)(=O)c2cnc[nH]2)C1,272.07105,[M-H]-,30.0,test,CCC1(C(=O)O)CCN(S(=O)(=O)c2cnc[nH]2)C1 +503121,CCC1(C(=O)O)CCN(S(=O)(=O)c2cnc[nH]2)C1,272.07105,[M-H]-,20.0,test,CCC1(C(=O)O)CCN(S(=O)(=O)c2cnc[nH]2)C1 +503122,CCC1(C(=O)O)CCN(S(=O)(=O)c2cnc[nH]2)C1,274.0856,[M+H]+,20.0,test,CCC1(C(=O)O)CCN(S(=O)(=O)c2cnc[nH]2)C1 +503123,CCC1(C(=O)O)CCN(S(=O)(=O)c2cnc[nH]2)C1,274.0856,[M+H]+,20.0,test,CCC1(C(=O)O)CCN(S(=O)(=O)c2cnc[nH]2)C1 +503124,CCC1(C(=O)O)CCN(S(=O)(=O)c2cnc[nH]2)C1,274.0856,[M+H]+,60.0,test,CCC1(C(=O)O)CCN(S(=O)(=O)c2cnc[nH]2)C1 +503125,CCC1(C(=O)O)CCN(S(=O)(=O)c2cnc[nH]2)C1,274.0856,[M+H]+,30.0,test,CCC1(C(=O)O)CCN(S(=O)(=O)c2cnc[nH]2)C1 +503126,CCC1(C(=O)O)CCN(S(=O)(=O)c2cnc[nH]2)C1,274.0856,[M+H]+,20.0,test,CCC1(C(=O)O)CCN(S(=O)(=O)c2cnc[nH]2)C1 +503127,C=CCN1CCc2c(CC1)sc(N)n2,210.10594,[M+H]+,20.0,test,C=CCN1CCc2nc(N)sc2CC1 +503128,C=CCN1CCc2c(CC1)sc(N)n2,210.10594,[M+H]+,20.0,test,C=CCN1CCc2nc(N)sc2CC1 +503129,C=CCN1CCc2c(CC1)sc(N)n2,210.10594,[M+H]+,60.0,test,C=CCN1CCc2nc(N)sc2CC1 +503130,C=CCN1CCc2c(CC1)sc(N)n2,210.10594,[M+H]+,30.0,test,C=CCN1CCc2nc(N)sc2CC1 +503131,C=CCN1CCc2c(CC1)sc(N)n2,210.10594,[M+H]+,20.0,test,C=CCN1CCc2nc(N)sc2CC1 +503132,C=CCN1CCc2c(CC1)sc(N)n2,210.10594,[M+H]+,60.0,test,C=CCN1CCc2nc(N)sc2CC1 +503133,C=CCN1CCc2c(CC1)sc(N)n2,210.10594,[M+H]+,30.0,test,C=CCN1CCc2nc(N)sc2CC1 +503134,C=CCN1CCc2c(CC1)sc(N)n2,210.10594,[M+H]+,20.0,test,C=CCN1CCc2nc(N)sc2CC1 +503135,NC(=O)C1CCN(C(=O)CSc2nnc(N)s2)CC1,300.05944,[M-H]-,20.0,test,NC(=O)C1CCN(C(=O)CSc2nnc(N)s2)CC1 +503136,NC(=O)C1CCN(C(=O)CSc2nnc(N)s2)CC1,300.05944,[M-H]-,20.0,test,NC(=O)C1CCN(C(=O)CSc2nnc(N)s2)CC1 +503137,NC(=O)C1CCN(C(=O)CSc2nnc(N)s2)CC1,300.05944,[M-H]-,60.0,test,NC(=O)C1CCN(C(=O)CSc2nnc(N)s2)CC1 +503138,NC(=O)C1CCN(C(=O)CSc2nnc(N)s2)CC1,300.05944,[M-H]-,30.0,test,NC(=O)C1CCN(C(=O)CSc2nnc(N)s2)CC1 +503139,NC(=O)C1CCN(C(=O)CSc2nnc(N)s2)CC1,300.05944,[M-H]-,20.0,test,NC(=O)C1CCN(C(=O)CSc2nnc(N)s2)CC1 +503140,NC(=O)C1CCN(C(=O)CSc2nnc(N)s2)CC1,300.05944,[M-H]-,20.0,test,NC(=O)C1CCN(C(=O)CSc2nnc(N)s2)CC1 +503141,NC(=O)C1CCN(C(=O)CSc2nnc(N)s2)CC1,300.05944,[M-H]-,30.0,test,NC(=O)C1CCN(C(=O)CSc2nnc(N)s2)CC1 +503142,NC(=O)C1CCN(C(=O)CSc2nnc(N)s2)CC1,300.05944,[M-H]-,60.0,test,NC(=O)C1CCN(C(=O)CSc2nnc(N)s2)CC1 +503143,NC(=O)C1CCN(C(=O)CSc2nnc(N)s2)CC1,336.03612,[M+Cl]-,20.0,test,NC(=O)C1CCN(C(=O)CSc2nnc(N)s2)CC1 +503144,NC(=O)C1CCN(C(=O)CSc2nnc(N)s2)CC1,336.03612,[M+Cl]-,20.0,test,NC(=O)C1CCN(C(=O)CSc2nnc(N)s2)CC1 +503145,NC(=O)C1CCN(C(=O)CSc2nnc(N)s2)CC1,336.03612,[M+Cl]-,15.0,test,NC(=O)C1CCN(C(=O)CSc2nnc(N)s2)CC1 +503146,NC(=O)C1CCN(C(=O)CSc2nnc(N)s2)CC1,346.06492,[M+FA]-,20.0,test,NC(=O)C1CCN(C(=O)CSc2nnc(N)s2)CC1 +503147,NC(=O)C1CCN(C(=O)CSc2nnc(N)s2)CC1,346.06492,[M+FA]-,20.0,test,NC(=O)C1CCN(C(=O)CSc2nnc(N)s2)CC1 +503148,NC(=O)C1CCN(C(=O)CSc2nnc(N)s2)CC1,346.06492,[M+FA]-,60.0,test,NC(=O)C1CCN(C(=O)CSc2nnc(N)s2)CC1 +503149,NC(=O)C1CCN(C(=O)CSc2nnc(N)s2)CC1,346.06492,[M+FA]-,15.0,test,NC(=O)C1CCN(C(=O)CSc2nnc(N)s2)CC1 +503150,NC(=O)C1CCN(C(=O)CSc2nnc(N)s2)CC1,346.06492,[M+FA]-,20.0,test,NC(=O)C1CCN(C(=O)CSc2nnc(N)s2)CC1 +503151,NC(=O)C1CCN(C(=O)CSc2nnc(N)s2)CC1,302.07399,[M+H]+,20.0,test,NC(=O)C1CCN(C(=O)CSc2nnc(N)s2)CC1 +503152,NC(=O)C1CCN(C(=O)CSc2nnc(N)s2)CC1,302.07399,[M+H]+,20.0,test,NC(=O)C1CCN(C(=O)CSc2nnc(N)s2)CC1 +503153,NC(=O)C1CCN(C(=O)CSc2nnc(N)s2)CC1,302.07399,[M+H]+,60.0,test,NC(=O)C1CCN(C(=O)CSc2nnc(N)s2)CC1 +503154,NC(=O)C1CCN(C(=O)CSc2nnc(N)s2)CC1,302.07399,[M+H]+,15.0,test,NC(=O)C1CCN(C(=O)CSc2nnc(N)s2)CC1 +503155,NC(=O)C1CCN(C(=O)CSc2nnc(N)s2)CC1,302.07399,[M+H]+,20.0,test,NC(=O)C1CCN(C(=O)CSc2nnc(N)s2)CC1 +503156,CC(C)(C)Cc1c(CC(=O)O)[nH]nc1,195.1139,[M-H]-,20.0,test,CC(C)(C)Cc1cn[nH]c1CC(=O)O +503157,CC(C)(C)Cc1c(CC(=O)O)[nH]nc1,195.1139,[M-H]-,20.0,test,CC(C)(C)Cc1cn[nH]c1CC(=O)O +503158,CC(C)(C)Cc1c(CC(=O)O)[nH]nc1,195.1139,[M-H]-,60.0,test,CC(C)(C)Cc1cn[nH]c1CC(=O)O +503159,CC(C)(C)Cc1c(CC(=O)O)[nH]nc1,195.1139,[M-H]-,15.0,test,CC(C)(C)Cc1cn[nH]c1CC(=O)O +503160,CC(C)(C)Cc1c(CC(=O)O)[nH]nc1,195.1139,[M-H]-,20.0,test,CC(C)(C)Cc1cn[nH]c1CC(=O)O +503161,Cc1nn(C(C)C)c(C)c1CC(=O)O,197.12845,[M+H]+,20.0,test,Cc1nn(C(C)C)c(C)c1CC(=O)O +503162,Cc1nn(C(C)C)c(C)c1CC(=O)O,197.12845,[M+H]+,20.0,test,Cc1nn(C(C)C)c(C)c1CC(=O)O +503163,Cc1nn(C(C)C)c(C)c1CC(=O)O,197.12845,[M+H]+,60.0,test,Cc1nn(C(C)C)c(C)c1CC(=O)O +503164,Cc1nn(C(C)C)c(C)c1CC(=O)O,197.12845,[M+H]+,30.0,test,Cc1nn(C(C)C)c(C)c1CC(=O)O +503165,Cc1nn(C(C)C)c(C)c1CC(=O)O,197.12845,[M+H]+,20.0,test,Cc1nn(C(C)C)c(C)c1CC(=O)O +503166,Cc1nn(C(C)C)c(C)c1CC(=O)O,197.12845,[M+H]+,60.0,test,Cc1nn(C(C)C)c(C)c1CC(=O)O +503167,Cc1nn(C(C)C)c(C)c1CC(=O)O,197.12845,[M+H]+,30.0,test,Cc1nn(C(C)C)c(C)c1CC(=O)O +503168,Cc1nn(C(C)C)c(C)c1CC(=O)O,197.12845,[M+H]+,20.0,test,Cc1nn(C(C)C)c(C)c1CC(=O)O +503169,CCc1c(C(=O)O)cnn1C(C)(C)C,197.12845,[M+H]+,20.0,test,CCc1c(C(=O)O)cnn1C(C)(C)C +503170,CCc1c(C(=O)O)cnn1C(C)(C)C,197.12845,[M+H]+,20.0,test,CCc1c(C(=O)O)cnn1C(C)(C)C +503171,CCc1c(C(=O)O)cnn1C(C)(C)C,197.12845,[M+H]+,15.0,test,CCc1c(C(=O)O)cnn1C(C)(C)C +503172,CCc1c(C(=O)O)cnn1C(C)(C)C,197.12845,[M+H]+,60.0,test,CCc1c(C(=O)O)cnn1C(C)(C)C +503173,CCc1c(C(=O)O)cnn1C(C)(C)C,197.12845,[M+H]+,30.0,test,CCc1c(C(=O)O)cnn1C(C)(C)C +503174,CCc1c(C(=O)O)cnn1C(C)(C)C,197.12845,[M+H]+,20.0,test,CCc1c(C(=O)O)cnn1C(C)(C)C +503175,CCc1c(C(=O)O)cnn1C(C)(C)C,197.12845,[M+H]+,15.0,test,CCc1c(C(=O)O)cnn1C(C)(C)C +503176,CCc1c(C(=O)O)cnn1C(C)(C)C,197.12845,[M+H]+,60.0,test,CCc1c(C(=O)O)cnn1C(C)(C)C +503177,CCc1c(C(=O)O)cnn1C(C)(C)C,197.12845,[M+H]+,20.0,test,CCc1c(C(=O)O)cnn1C(C)(C)C +503178,Cc1nn(C(C(=O)O)C(C)C)c(C)c1,197.12845,[M+H]+,20.0,test,Cc1cc(C)n(C(C(=O)O)C(C)C)n1 +503179,Cc1nn(C(C(=O)O)C(C)C)c(C)c1,197.12845,[M+H]+,20.0,test,Cc1cc(C)n(C(C(=O)O)C(C)C)n1 +503180,Cc1nn(C(C(=O)O)C(C)C)c(C)c1,197.12845,[M+H]+,60.0,test,Cc1cc(C)n(C(C(=O)O)C(C)C)n1 +503181,Cc1nn(C(C(=O)O)C(C)C)c(C)c1,197.12845,[M+H]+,30.0,test,Cc1cc(C)n(C(C(=O)O)C(C)C)n1 +503182,Cc1nn(C(C(=O)O)C(C)C)c(C)c1,197.12845,[M+H]+,20.0,test,Cc1cc(C)n(C(C(=O)O)C(C)C)n1 +503183,Cc1nn(C(C(=O)O)C(C)C)c(C)c1,197.12845,[M+H]+,60.0,test,Cc1cc(C)n(C(C(=O)O)C(C)C)n1 +503184,Cc1nn(C(C(=O)O)C(C)C)c(C)c1,197.12845,[M+H]+,30.0,test,Cc1cc(C)n(C(C(=O)O)C(C)C)n1 +503185,Cc1nn(C(C(=O)O)C(C)C)c(C)c1,197.12845,[M+H]+,20.0,test,Cc1cc(C)n(C(C(=O)O)C(C)C)n1 +503186,Cc1c(C(=O)O)cnn1C(C)C(C)C,197.12845,[M+H]+,20.0,test,Cc1c(C(=O)O)cnn1C(C)C(C)C +503187,Cc1c(C(=O)O)cnn1C(C)C(C)C,197.12845,[M+H]+,20.0,test,Cc1c(C(=O)O)cnn1C(C)C(C)C +503188,Cc1c(C(=O)O)cnn1C(C)C(C)C,197.12845,[M+H]+,15.0,test,Cc1c(C(=O)O)cnn1C(C)C(C)C +503189,Cc1c(C(=O)O)cnn1C(C)C(C)C,197.12845,[M+H]+,60.0,test,Cc1c(C(=O)O)cnn1C(C)C(C)C +503190,Cc1c(C(=O)O)cnn1C(C)C(C)C,197.12845,[M+H]+,30.0,test,Cc1c(C(=O)O)cnn1C(C)C(C)C +503191,Cc1c(C(=O)O)cnn1C(C)C(C)C,197.12845,[M+H]+,20.0,test,Cc1c(C(=O)O)cnn1C(C)C(C)C +503192,Cc1c(C(=O)O)cnn1C(C)C(C)C,197.12845,[M+H]+,60.0,test,Cc1c(C(=O)O)cnn1C(C)C(C)C +503193,Cc1c(C(=O)O)cnn1C(C)C(C)C,197.12845,[M+H]+,30.0,test,Cc1c(C(=O)O)cnn1C(C)C(C)C +503194,Cc1c(C(=O)O)cnn1C(C)C(C)C,197.12845,[M+H]+,20.0,test,Cc1c(C(=O)O)cnn1C(C)C(C)C +503195,Cc1nn(C(C)(C)C)c(C)c1C(=O)O,197.12845,[M+H]+,20.0,test,Cc1nn(C(C)(C)C)c(C)c1C(=O)O +503196,Cc1nn(C(C)(C)C)c(C)c1C(=O)O,197.12845,[M+H]+,20.0,test,Cc1nn(C(C)(C)C)c(C)c1C(=O)O +503197,Cc1nn(C(C)(C)C)c(C)c1C(=O)O,197.12845,[M+H]+,60.0,test,Cc1nn(C(C)(C)C)c(C)c1C(=O)O +503198,Cc1nn(C(C)(C)C)c(C)c1C(=O)O,197.12845,[M+H]+,15.0,test,Cc1nn(C(C)(C)C)c(C)c1C(=O)O +503199,Cc1nn(C(C)(C)C)c(C)c1C(=O)O,197.12845,[M+H]+,20.0,test,Cc1nn(C(C)(C)C)c(C)c1C(=O)O +503200,Cc1nn(C(C)(C)C)c(C)c1C(=O)O,197.12845,[M+H]+,60.0,test,Cc1nn(C(C)(C)C)c(C)c1C(=O)O +503201,Cc1nn(C(C)(C)C)c(C)c1C(=O)O,197.12845,[M+H]+,15.0,test,Cc1nn(C(C)(C)C)c(C)c1C(=O)O +503202,Cc1nn(C(C)(C)C)c(C)c1C(=O)O,197.12845,[M+H]+,20.0,test,Cc1nn(C(C)(C)C)c(C)c1C(=O)O +503203,Cc1nn(C(C)CC(=O)O)c(C)c1C,179.11789,[M+H-H2O]+,20.0,test,Cc1nn(C(C)CC(=O)O)c(C)c1C +503204,Cc1nn(C(C)CC(=O)O)c(C)c1C,179.11789,[M+H-H2O]+,20.0,test,Cc1nn(C(C)CC(=O)O)c(C)c1C +503205,Cc1nn(C(C)CC(=O)O)c(C)c1C,179.11789,[M+H-H2O]+,60.0,test,Cc1nn(C(C)CC(=O)O)c(C)c1C +503206,Cc1nn(C(C)CC(=O)O)c(C)c1C,179.11789,[M+H-H2O]+,30.0,test,Cc1nn(C(C)CC(=O)O)c(C)c1C +503207,Cc1nn(C(C)CC(=O)O)c(C)c1C,179.11789,[M+H-H2O]+,20.0,test,Cc1nn(C(C)CC(=O)O)c(C)c1C +503208,Cc1nn(C(C)CC(=O)O)c(C)c1C,197.12845,[M+H]+,20.0,test,Cc1nn(C(C)CC(=O)O)c(C)c1C +503209,Cc1nn(C(C)CC(=O)O)c(C)c1C,197.12845,[M+H]+,20.0,test,Cc1nn(C(C)CC(=O)O)c(C)c1C +503210,Cc1nn(C(C)CC(=O)O)c(C)c1C,197.12845,[M+H]+,60.0,test,Cc1nn(C(C)CC(=O)O)c(C)c1C +503211,Cc1nn(C(C)CC(=O)O)c(C)c1C,197.12845,[M+H]+,30.0,test,Cc1nn(C(C)CC(=O)O)c(C)c1C +503212,Cc1nn(C(C)CC(=O)O)c(C)c1C,197.12845,[M+H]+,20.0,test,Cc1nn(C(C)CC(=O)O)c(C)c1C +503213,Cc1nn(C(C)CC(=O)O)c(C)c1C,197.12845,[M+H]+,60.0,test,Cc1nn(C(C)CC(=O)O)c(C)c1C +503214,Cc1nn(C(C)CC(=O)O)c(C)c1C,197.12845,[M+H]+,30.0,test,Cc1nn(C(C)CC(=O)O)c(C)c1C +503215,Cc1nn(C(C)CC(=O)O)c(C)c1C,197.12845,[M+H]+,20.0,test,Cc1nn(C(C)CC(=O)O)c(C)c1C +503216,CC(C)(C)Cc1c(CC(=O)O)[nH]nc1,197.12845,[M+H]+,20.0,test,CC(C)(C)Cc1cn[nH]c1CC(=O)O +503217,CC(C)(C)Cc1c(CC(=O)O)[nH]nc1,197.12845,[M+H]+,20.0,test,CC(C)(C)Cc1cn[nH]c1CC(=O)O +503218,CC(C)(C)Cc1c(CC(=O)O)[nH]nc1,197.12845,[M+H]+,60.0,test,CC(C)(C)Cc1cn[nH]c1CC(=O)O +503219,CC(C)(C)Cc1c(CC(=O)O)[nH]nc1,197.12845,[M+H]+,30.0,test,CC(C)(C)Cc1cn[nH]c1CC(=O)O +503220,CC(C)(C)Cc1c(CC(=O)O)[nH]nc1,197.12845,[M+H]+,20.0,test,CC(C)(C)Cc1cn[nH]c1CC(=O)O +503221,CC(C)(C)Cc1c(CC(=O)O)[nH]nc1,197.12845,[M+H]+,60.0,test,CC(C)(C)Cc1cn[nH]c1CC(=O)O +503222,CC(C)(C)Cc1c(CC(=O)O)[nH]nc1,197.12845,[M+H]+,30.0,test,CC(C)(C)Cc1cn[nH]c1CC(=O)O +503223,CC(C)(C)Cc1c(CC(=O)O)[nH]nc1,197.12845,[M+H]+,20.0,test,CC(C)(C)Cc1cn[nH]c1CC(=O)O +503224,Cc1nn(C(C)C(C)C(=O)O)c(C)c1,179.11789,[M+H-H2O]+,20.0,test,Cc1cc(C)n(C(C)C(C)C(=O)O)n1 +503225,Cc1nn(C(C)C(C)C(=O)O)c(C)c1,179.11789,[M+H-H2O]+,20.0,test,Cc1cc(C)n(C(C)C(C)C(=O)O)n1 +503226,Cc1nn(C(C)C(C)C(=O)O)c(C)c1,179.11789,[M+H-H2O]+,60.0,test,Cc1cc(C)n(C(C)C(C)C(=O)O)n1 +503227,Cc1nn(C(C)C(C)C(=O)O)c(C)c1,179.11789,[M+H-H2O]+,30.0,test,Cc1cc(C)n(C(C)C(C)C(=O)O)n1 +503228,Cc1nn(C(C)C(C)C(=O)O)c(C)c1,179.11789,[M+H-H2O]+,20.0,test,Cc1cc(C)n(C(C)C(C)C(=O)O)n1 +503229,Cc1nn(C(C)C(C)C(=O)O)c(C)c1,179.11789,[M+H-H2O]+,60.0,test,Cc1cc(C)n(C(C)C(C)C(=O)O)n1 +503230,Cc1nn(C(C)C(C)C(=O)O)c(C)c1,179.11789,[M+H-H2O]+,30.0,test,Cc1cc(C)n(C(C)C(C)C(=O)O)n1 +503231,Cc1nn(C(C)C(C)C(=O)O)c(C)c1,179.11789,[M+H-H2O]+,20.0,test,Cc1cc(C)n(C(C)C(C)C(=O)O)n1 +503232,Cc1nn(C(C)C(C)C(=O)O)c(C)c1,197.12845,[M+H]+,20.0,test,Cc1cc(C)n(C(C)C(C)C(=O)O)n1 +503233,Cc1nn(C(C)C(C)C(=O)O)c(C)c1,197.12845,[M+H]+,20.0,test,Cc1cc(C)n(C(C)C(C)C(=O)O)n1 +503234,Cc1nn(C(C)C(C)C(=O)O)c(C)c1,197.12845,[M+H]+,60.0,test,Cc1cc(C)n(C(C)C(C)C(=O)O)n1 +503235,Cc1nn(C(C)C(C)C(=O)O)c(C)c1,197.12845,[M+H]+,30.0,test,Cc1cc(C)n(C(C)C(C)C(=O)O)n1 +503236,Cc1nn(C(C)C(C)C(=O)O)c(C)c1,197.12845,[M+H]+,20.0,test,Cc1cc(C)n(C(C)C(C)C(=O)O)n1 +503237,Cc1nn(C(C)C(C)C(=O)O)c(C)c1,197.12845,[M+H]+,60.0,test,Cc1cc(C)n(C(C)C(C)C(=O)O)n1 +503238,Cc1nn(C(C)C(C)C(=O)O)c(C)c1,197.12845,[M+H]+,30.0,test,Cc1cc(C)n(C(C)C(C)C(=O)O)n1 +503239,Cc1nn(C(C)C(C)C(=O)O)c(C)c1,197.12845,[M+H]+,20.0,test,Cc1cc(C)n(C(C)C(C)C(=O)O)n1 +503240,O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21,243.08089,[M-H]-,20.0,test,O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 +503241,O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21,243.08089,[M-H]-,20.0,test,O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 +503242,O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21,243.08089,[M-H]-,60.0,test,O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 +503243,O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21,243.08089,[M-H]-,30.0,test,O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 +503244,O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21,243.08089,[M-H]-,20.0,test,O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 +503245,O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21,227.08488,[M+H-H2O]+,20.0,test,O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 +503246,O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21,227.08488,[M+H-H2O]+,20.0,test,O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 +503247,O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21,227.08488,[M+H-H2O]+,60.0,test,O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 +503248,O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21,227.08488,[M+H-H2O]+,20.0,test,O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 +503249,O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21,227.08488,[M+H-H2O]+,45.0,test,O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 +503250,O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21,245.09544,[M+H]+,20.0,test,O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 +503251,O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21,245.09544,[M+H]+,20.0,test,O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 +503252,O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21,245.09544,[M+H]+,60.0,test,O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 +503253,O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21,245.09544,[M+H]+,30.0,test,O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 +503254,O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21,245.09544,[M+H]+,20.0,test,O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 +503255,O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21,243.08089,[M-H]-,20.0,test,O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 +503256,O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21,243.08089,[M-H]-,20.0,test,O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 +503257,O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21,243.08089,[M-H]-,60.0,test,O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 +503258,O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21,243.08089,[M-H]-,30.0,test,O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 +503259,O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21,243.08089,[M-H]-,20.0,test,O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 +503260,O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21,243.08089,[M-H]-,60.0,test,O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 +503261,O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21,243.08089,[M-H]-,30.0,test,O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 +503262,O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21,243.08089,[M-H]-,20.0,test,O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 +503263,O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21,227.08488,[M+H-H2O]+,20.0,test,O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 +503264,O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21,227.08488,[M+H-H2O]+,20.0,test,O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 +503265,O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21,227.08488,[M+H-H2O]+,60.0,test,O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 +503266,O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21,227.08488,[M+H-H2O]+,20.0,test,O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 +503267,O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21,227.08488,[M+H-H2O]+,45.0,test,O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 +503268,O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21,227.08488,[M+H-H2O]+,60.0,test,O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 +503269,O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21,227.08488,[M+H-H2O]+,20.0,test,O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 +503270,O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21,227.08488,[M+H-H2O]+,45.0,test,O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 +503271,O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21,245.09544,[M+H]+,20.0,test,O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 +503272,O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21,245.09544,[M+H]+,20.0,test,O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 +503273,O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21,245.09544,[M+H]+,60.0,test,O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 +503274,O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21,245.09544,[M+H]+,30.0,test,O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 +503275,O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21,245.09544,[M+H]+,20.0,test,O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 +503276,O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21,245.09544,[M+H]+,60.0,test,O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 +503277,O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21,245.09544,[M+H]+,30.0,test,O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 +503278,O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21,245.09544,[M+H]+,20.0,test,O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 +503279,NC1CCCN(C(=O)C2CCC2)C1,183.14919,[M+H]+,20.0,test,NC1CCCN(C(=O)C2CCC2)C1 +503280,NC1CCCN(C(=O)C2CCC2)C1,183.14919,[M+H]+,20.0,test,NC1CCCN(C(=O)C2CCC2)C1 +503281,NC1CCCN(C(=O)C2CCC2)C1,183.14919,[M+H]+,60.0,test,NC1CCCN(C(=O)C2CCC2)C1 +503282,NC1CCCN(C(=O)C2CCC2)C1,183.14919,[M+H]+,30.0,test,NC1CCCN(C(=O)C2CCC2)C1 +503283,NC1CCCN(C(=O)C2CCC2)C1,183.14919,[M+H]+,20.0,test,NC1CCCN(C(=O)C2CCC2)C1 +503284,O=C(O)c1c(C(F)F)n(-c2c(Cl)cccn2)nc1,272.00439,[M-H]-,20.0,test,O=C(O)c1cnn(-c2ncccc2Cl)c1C(F)F +503285,O=C(O)c1c(C(F)F)n(-c2c(Cl)cccn2)nc1,272.00439,[M-H]-,20.0,test,O=C(O)c1cnn(-c2ncccc2Cl)c1C(F)F +503286,O=C(O)c1c(C(F)F)n(-c2c(Cl)cccn2)nc1,272.00439,[M-H]-,60.0,test,O=C(O)c1cnn(-c2ncccc2Cl)c1C(F)F +503287,O=C(O)c1c(C(F)F)n(-c2c(Cl)cccn2)nc1,272.00439,[M-H]-,15.0,test,O=C(O)c1cnn(-c2ncccc2Cl)c1C(F)F +503288,O=C(O)c1c(C(F)F)n(-c2c(Cl)cccn2)nc1,272.00439,[M-H]-,20.0,test,O=C(O)c1cnn(-c2ncccc2Cl)c1C(F)F +503289,O=C(O)c1c(C(F)F)n(-c2c(Cl)cccn2)nc1,272.00439,[M-H]-,60.0,test,O=C(O)c1cnn(-c2ncccc2Cl)c1C(F)F +503290,O=C(O)c1c(C(F)F)n(-c2c(Cl)cccn2)nc1,272.00439,[M-H]-,15.0,test,O=C(O)c1cnn(-c2ncccc2Cl)c1C(F)F +503291,O=C(O)c1c(C(F)F)n(-c2c(Cl)cccn2)nc1,272.00439,[M-H]-,20.0,test,O=C(O)c1cnn(-c2ncccc2Cl)c1C(F)F +503292,O=C(O)c1c(C(F)F)n(-c2c(Cl)cccn2)nc1,274.01894,[M+H]+,45.0,test,O=C(O)c1cnn(-c2ncccc2Cl)c1C(F)F +503293,O=C(O)c1c(C(F)F)n(-c2c(Cl)cccn2)nc1,274.01894,[M+H]+,45.0,test,O=C(O)c1cnn(-c2ncccc2Cl)c1C(F)F +503294,O=C(O)c1c(C(F)F)n(-c2c(Cl)cccn2)nc1,274.01894,[M+H]+,20.0,test,O=C(O)c1cnn(-c2ncccc2Cl)c1C(F)F +503295,O=C(O)c1c(C(F)F)n(-c2c(Cl)cccn2)nc1,274.01894,[M+H]+,60.0,test,O=C(O)c1cnn(-c2ncccc2Cl)c1C(F)F +503296,O=C(O)c1c(C(F)F)n(-c2c(Cl)cccn2)nc1,274.01894,[M+H]+,45.0,test,O=C(O)c1cnn(-c2ncccc2Cl)c1C(F)F +503297,O=C1NC(=S)S/C1=C/c1ccccc1[N+](=O)[O-],264.97471,[M-H]-,15.0,test,O=C1NC(=S)S/C1=C/c1ccccc1[N+](=O)[O-] +503298,O=C1NC(=S)S/C1=C/c1ccccc1[N+](=O)[O-],264.97471,[M-H]-,20.0,test,O=C1NC(=S)S/C1=C/c1ccccc1[N+](=O)[O-] +503299,O=C1NC(=S)S/C1=C/c1ccccc1[N+](=O)[O-],264.97471,[M-H]-,60.0,test,O=C1NC(=S)S/C1=C/c1ccccc1[N+](=O)[O-] +503300,O=C1NC(=S)S/C1=C/c1ccccc1[N+](=O)[O-],264.97471,[M-H]-,15.0,test,O=C1NC(=S)S/C1=C/c1ccccc1[N+](=O)[O-] +503301,O=C(O)C1=Cc2c(ccc(Cl)c2)OC1,209.0011,[M-H]-,20.0,test,O=C(O)C1=Cc2cc(Cl)ccc2OC1 +503302,O=C(O)C1=Cc2c(ccc(Cl)c2)OC1,209.0011,[M-H]-,20.0,test,O=C(O)C1=Cc2cc(Cl)ccc2OC1 +503303,O=C(O)C1=Cc2c(ccc(Cl)c2)OC1,209.0011,[M-H]-,15.0,test,O=C(O)C1=Cc2cc(Cl)ccc2OC1 +503304,O=C(O)C1=Cc2c(ccc(Cl)c2)OC1,209.0011,[M-H]-,20.0,test,O=C(O)C1=Cc2cc(Cl)ccc2OC1 +503305,O=C(O)C1=Cc2c(ccc(Cl)c2)OC1,209.0011,[M-H]-,15.0,test,O=C(O)C1=Cc2cc(Cl)ccc2OC1 +503306,O=C(O)C1=Cc2c(ccc(Cl)c2)OC1,209.0011,[M-H]-,20.0,test,O=C(O)C1=Cc2cc(Cl)ccc2OC1 +503307,O=C(O)c1cc2c(OC(F)F)cccc2[nH]1,226.03212,[M-H]-,20.0,test,O=C(O)c1cc2c(OC(F)F)cccc2[nH]1 +503308,O=C(O)c1cc2c(OC(F)F)cccc2[nH]1,226.03212,[M-H]-,20.0,test,O=C(O)c1cc2c(OC(F)F)cccc2[nH]1 +503309,O=C(O)c1cc2c(OC(F)F)cccc2[nH]1,226.03212,[M-H]-,60.0,test,O=C(O)c1cc2c(OC(F)F)cccc2[nH]1 +503310,O=C(O)c1cc2c(OC(F)F)cccc2[nH]1,226.03212,[M-H]-,30.0,test,O=C(O)c1cc2c(OC(F)F)cccc2[nH]1 +503311,O=C(O)c1cc2c(OC(F)F)cccc2[nH]1,226.03212,[M-H]-,20.0,test,O=C(O)c1cc2c(OC(F)F)cccc2[nH]1 +503312,O=C(O)c1cc2c(OC(F)F)cccc2[nH]1,226.03212,[M-H]-,60.0,test,O=C(O)c1cc2c(OC(F)F)cccc2[nH]1 +503313,O=C(O)c1cc2c(OC(F)F)cccc2[nH]1,226.03212,[M-H]-,30.0,test,O=C(O)c1cc2c(OC(F)F)cccc2[nH]1 +503314,O=C(O)c1cc2c(OC(F)F)cccc2[nH]1,226.03212,[M-H]-,20.0,test,O=C(O)c1cc2c(OC(F)F)cccc2[nH]1 +503315,O=C(O)C1CC(c2c(F)ccc(F)c2)=NO1,226.03212,[M-H]-,20.0,test,O=C(O)C1CC(c2cc(F)ccc2F)=NO1 +503316,O=C(O)C1CC(c2c(F)ccc(F)c2)=NO1,226.03212,[M-H]-,20.0,test,O=C(O)C1CC(c2cc(F)ccc2F)=NO1 +503317,O=C(O)C1CC(c2c(F)ccc(F)c2)=NO1,226.03212,[M-H]-,60.0,test,O=C(O)C1CC(c2cc(F)ccc2F)=NO1 +503318,O=C(O)C1CC(c2c(F)ccc(F)c2)=NO1,226.03212,[M-H]-,15.0,test,O=C(O)C1CC(c2cc(F)ccc2F)=NO1 +503319,O=C(O)C1CC(c2c(F)ccc(F)c2)=NO1,226.03212,[M-H]-,20.0,test,O=C(O)C1CC(c2cc(F)ccc2F)=NO1 +503320,O=C(O)C1CC(c2c(F)ccc(F)c2)=NO1,226.03212,[M-H]-,60.0,test,O=C(O)C1CC(c2cc(F)ccc2F)=NO1 +503321,O=C(O)C1CC(c2c(F)ccc(F)c2)=NO1,226.03212,[M-H]-,15.0,test,O=C(O)C1CC(c2cc(F)ccc2F)=NO1 +503322,O=C(O)C1CC(c2c(F)ccc(F)c2)=NO1,226.03212,[M-H]-,20.0,test,O=C(O)C1CC(c2cc(F)ccc2F)=NO1 +503323,Cc1c(C(=O)O)oc2c1cccc2F,193.03065,[M-H]-,20.0,test,Cc1c(C(=O)O)oc2c(F)cccc12 +503324,Cc1c(C(=O)O)oc2c1cccc2F,193.03065,[M-H]-,20.0,test,Cc1c(C(=O)O)oc2c(F)cccc12 +503325,Cc1c(C(=O)O)oc2c1cccc2F,193.03065,[M-H]-,60.0,test,Cc1c(C(=O)O)oc2c(F)cccc12 +503326,Cc1c(C(=O)O)oc2c1cccc2F,193.03065,[M-H]-,15.0,test,Cc1c(C(=O)O)oc2c(F)cccc12 +503327,Cc1c(C(=O)O)oc2c1cccc2F,193.03065,[M-H]-,20.0,test,Cc1c(C(=O)O)oc2c(F)cccc12 +503328,O=C(O)Cc1coc2c1ccc(F)c2,193.03065,[M-H]-,20.0,test,O=C(O)Cc1coc2cc(F)ccc12 +503329,O=C(O)Cc1coc2c1ccc(F)c2,193.03065,[M-H]-,20.0,test,O=C(O)Cc1coc2cc(F)ccc12 +503330,O=C(O)Cc1coc2c1ccc(F)c2,193.03065,[M-H]-,60.0,test,O=C(O)Cc1coc2cc(F)ccc12 +503331,O=C(O)Cc1coc2c1ccc(F)c2,193.03065,[M-H]-,15.0,test,O=C(O)Cc1coc2cc(F)ccc12 +503332,O=C(O)Cc1coc2c1ccc(F)c2,193.03065,[M-H]-,20.0,test,O=C(O)Cc1coc2cc(F)ccc12 +503333,Cn1ncc(Cl)c1C(=O)Nc1ccc(Br)cn1,314.96428,[M+H]+,20.0,test,Cn1ncc(Cl)c1C(=O)Nc1ccc(Br)cn1 +503334,Cn1ncc(Cl)c1C(=O)Nc1ccc(Br)cn1,314.96428,[M+H]+,20.0,test,Cn1ncc(Cl)c1C(=O)Nc1ccc(Br)cn1 +503335,Cn1ncc(Cl)c1C(=O)Nc1ccc(Br)cn1,314.96428,[M+H]+,60.0,test,Cn1ncc(Cl)c1C(=O)Nc1ccc(Br)cn1 +503336,Cn1ncc(Cl)c1C(=O)Nc1ccc(Br)cn1,314.96428,[M+H]+,30.0,test,Cn1ncc(Cl)c1C(=O)Nc1ccc(Br)cn1 +503337,Cn1ncc(Cl)c1C(=O)Nc1ccc(Br)cn1,314.96428,[M+H]+,20.0,test,Cn1ncc(Cl)c1C(=O)Nc1ccc(Br)cn1 +503338,Cc1c2cccnc2c(O)c(Br)c1,237.9862,[M+H]+,20.0,test,Cc1cc(Br)c(O)c2ncccc12 +503339,Cc1c2cccnc2c(O)c(Br)c1,237.9862,[M+H]+,20.0,test,Cc1cc(Br)c(O)c2ncccc12 +503340,Cc1c2cccnc2c(O)c(Br)c1,237.9862,[M+H]+,60.0,test,Cc1cc(Br)c(O)c2ncccc12 +503341,Cc1c2cccnc2c(O)c(Br)c1,237.9862,[M+H]+,20.0,test,Cc1cc(Br)c(O)c2ncccc12 +503342,Cc1c2cccnc2c(O)c(Br)c1,237.9862,[M+H]+,60.0,test,Cc1cc(Br)c(O)c2ncccc12 +503343,COC(=O)c1c[nH]c2cc(Br)ccc12,251.96657,[M-H]-,20.0,test,COC(=O)c1c[nH]c2cc(Br)ccc12 +503344,COC(=O)c1c[nH]c2cc(Br)ccc12,251.96657,[M-H]-,20.0,test,COC(=O)c1c[nH]c2cc(Br)ccc12 +503345,COC(=O)c1c[nH]c2cc(Br)ccc12,251.96657,[M-H]-,45.0,test,COC(=O)c1c[nH]c2cc(Br)ccc12 +503346,COC(=O)c1c[nH]c2cc(Br)ccc12,251.96657,[M-H]-,60.0,test,COC(=O)c1c[nH]c2cc(Br)ccc12 +503347,COC(=O)c1c[nH]c2cc(Br)ccc12,251.96657,[M-H]-,20.0,test,COC(=O)c1c[nH]c2cc(Br)ccc12 +503348,COC(=O)c1c[nH]c2cc(Br)ccc12,251.96657,[M-H]-,45.0,test,COC(=O)c1c[nH]c2cc(Br)ccc12 +503349,COC(=O)c1c[nH]c2cc(Br)ccc12,251.96657,[M-H]-,20.0,test,COC(=O)c1c[nH]c2cc(Br)ccc12 +503350,COC(=O)c1c[nH]c2cc(Br)ccc12,251.96657,[M-H]-,60.0,test,COC(=O)c1c[nH]c2cc(Br)ccc12 +503351,COC(=O)c1c[nH]c2ccc(Br)cc12,251.96657,[M-H]-,20.0,test,COC(=O)c1c[nH]c2ccc(Br)cc12 +503352,COC(=O)c1c[nH]c2ccc(Br)cc12,251.96657,[M-H]-,20.0,test,COC(=O)c1c[nH]c2ccc(Br)cc12 +503353,COC(=O)c1c[nH]c2ccc(Br)cc12,251.96657,[M-H]-,45.0,test,COC(=O)c1c[nH]c2ccc(Br)cc12 +503354,COC(=O)c1c[nH]c2ccc(Br)cc12,251.96657,[M-H]-,60.0,test,COC(=O)c1c[nH]c2ccc(Br)cc12 +503355,COC(=O)c1c[nH]c2ccc(Br)cc12,251.96657,[M-H]-,20.0,test,COC(=O)c1c[nH]c2ccc(Br)cc12 +503356,COC(=O)c1c[nH]c2ccc(Br)cc12,251.96657,[M-H]-,45.0,test,COC(=O)c1c[nH]c2ccc(Br)cc12 +503357,COC(=O)c1c[nH]c2ccc(Br)cc12,251.96657,[M-H]-,20.0,test,COC(=O)c1c[nH]c2ccc(Br)cc12 +503358,COC(=O)c1c[nH]c2ccc(Br)cc12,251.96657,[M-H]-,60.0,test,COC(=O)c1c[nH]c2ccc(Br)cc12 +503359,O=C(O)C1CC(c2cc(Br)ccc2)=NO1,267.96148,[M-H]-,20.0,test,O=C(O)C1CC(c2cccc(Br)c2)=NO1 +503360,O=C(O)C1CC(c2cc(Br)ccc2)=NO1,267.96148,[M-H]-,20.0,test,O=C(O)C1CC(c2cccc(Br)c2)=NO1 +503361,O=C(O)C1CC(c2cc(Br)ccc2)=NO1,267.96148,[M-H]-,60.0,test,O=C(O)C1CC(c2cccc(Br)c2)=NO1 +503362,O=C(O)C1CC(c2cc(Br)ccc2)=NO1,267.96148,[M-H]-,15.0,test,O=C(O)C1CC(c2cccc(Br)c2)=NO1 +503363,O=C(O)C1CC(c2cc(Br)ccc2)=NO1,267.96148,[M-H]-,20.0,test,O=C(O)C1CC(c2cccc(Br)c2)=NO1 +503364,O=C(O)CNC(=O)c1ccccc1C(F)(F)F,246.03835,[M-H]-,20.0,test,O=C(O)CNC(=O)c1ccccc1C(F)(F)F +503365,O=C(O)CNC(=O)c1ccccc1C(F)(F)F,246.03835,[M-H]-,20.0,test,O=C(O)CNC(=O)c1ccccc1C(F)(F)F +503366,O=C(O)CNC(=O)c1ccccc1C(F)(F)F,246.03835,[M-H]-,60.0,test,O=C(O)CNC(=O)c1ccccc1C(F)(F)F +503367,O=C(O)CNC(=O)c1ccccc1C(F)(F)F,246.03835,[M-H]-,30.0,test,O=C(O)CNC(=O)c1ccccc1C(F)(F)F +503368,O=C(O)CNC(=O)c1ccccc1C(F)(F)F,246.03835,[M-H]-,20.0,test,O=C(O)CNC(=O)c1ccccc1C(F)(F)F +503369,O=C(O)CNC(=O)c1ccccc1C(F)(F)F,246.03835,[M-H]-,60.0,test,O=C(O)CNC(=O)c1ccccc1C(F)(F)F +503370,O=C(O)CNC(=O)c1ccccc1C(F)(F)F,246.03835,[M-H]-,30.0,test,O=C(O)CNC(=O)c1ccccc1C(F)(F)F +503371,O=C(O)CNC(=O)c1ccccc1C(F)(F)F,246.03835,[M-H]-,20.0,test,O=C(O)CNC(=O)c1ccccc1C(F)(F)F +503372,C[C@H](NC(=O)c1c(F)c(F)c(F)cc1)C(=O)O,246.03835,[M-H]-,20.0,test,C[C@H](NC(=O)c1ccc(F)c(F)c1F)C(=O)O +503373,C[C@H](NC(=O)c1c(F)c(F)c(F)cc1)C(=O)O,246.03835,[M-H]-,20.0,test,C[C@H](NC(=O)c1ccc(F)c(F)c1F)C(=O)O +503374,C[C@H](NC(=O)c1c(F)c(F)c(F)cc1)C(=O)O,246.03835,[M-H]-,15.0,test,C[C@H](NC(=O)c1ccc(F)c(F)c1F)C(=O)O +503375,C[C@H](NC(=O)c1c(F)c(F)c(F)cc1)C(=O)O,246.03835,[M-H]-,60.0,test,C[C@H](NC(=O)c1ccc(F)c(F)c1F)C(=O)O +503376,C[C@H](NC(=O)c1c(F)c(F)c(F)cc1)C(=O)O,246.03835,[M-H]-,30.0,test,C[C@H](NC(=O)c1ccc(F)c(F)c1F)C(=O)O +503377,C[C@H](NC(=O)c1c(F)c(F)c(F)cc1)C(=O)O,246.03835,[M-H]-,20.0,test,C[C@H](NC(=O)c1ccc(F)c(F)c1F)C(=O)O +503378,C[C@H](NC(=O)c1c(F)c(F)c(F)cc1)C(=O)O,246.03835,[M-H]-,60.0,test,C[C@H](NC(=O)c1ccc(F)c(F)c1F)C(=O)O +503379,C[C@H](NC(=O)c1c(F)c(F)c(F)cc1)C(=O)O,246.03835,[M-H]-,20.0,test,C[C@H](NC(=O)c1ccc(F)c(F)c1F)C(=O)O +503380,CC(=O)Nc1cc(C(=O)O)cc(C(F)(F)F)c1,246.03835,[M-H]-,20.0,test,CC(=O)Nc1cc(C(=O)O)cc(C(F)(F)F)c1 +503381,CC(=O)Nc1cc(C(=O)O)cc(C(F)(F)F)c1,246.03835,[M-H]-,20.0,test,CC(=O)Nc1cc(C(=O)O)cc(C(F)(F)F)c1 +503382,CC(=O)Nc1cc(C(=O)O)cc(C(F)(F)F)c1,246.03835,[M-H]-,60.0,test,CC(=O)Nc1cc(C(=O)O)cc(C(F)(F)F)c1 +503383,CC(=O)Nc1cc(C(=O)O)cc(C(F)(F)F)c1,246.03835,[M-H]-,30.0,test,CC(=O)Nc1cc(C(=O)O)cc(C(F)(F)F)c1 +503384,CC(=O)Nc1cc(C(=O)O)cc(C(F)(F)F)c1,246.03835,[M-H]-,20.0,test,CC(=O)Nc1cc(C(=O)O)cc(C(F)(F)F)c1 +503385,CC(=O)Nc1cc(C(=O)O)cc(C(F)(F)F)c1,246.03835,[M-H]-,60.0,test,CC(=O)Nc1cc(C(=O)O)cc(C(F)(F)F)c1 +503386,CC(=O)Nc1cc(C(=O)O)cc(C(F)(F)F)c1,246.03835,[M-H]-,30.0,test,CC(=O)Nc1cc(C(=O)O)cc(C(F)(F)F)c1 +503387,CC(=O)Nc1cc(C(=O)O)cc(C(F)(F)F)c1,246.03835,[M-H]-,20.0,test,CC(=O)Nc1cc(C(=O)O)cc(C(F)(F)F)c1 +503388,CC(=O)Nc1cc(C(=O)O)cc(C(F)(F)F)c1,292.04383,[M+FA]-,20.0,test,CC(=O)Nc1cc(C(=O)O)cc(C(F)(F)F)c1 +503389,CC(=O)Nc1cc(C(=O)O)cc(C(F)(F)F)c1,292.04383,[M+FA]-,20.0,test,CC(=O)Nc1cc(C(=O)O)cc(C(F)(F)F)c1 +503390,CC(=O)Nc1cc(C(=O)O)cc(C(F)(F)F)c1,292.04383,[M+FA]-,60.0,test,CC(=O)Nc1cc(C(=O)O)cc(C(F)(F)F)c1 +503391,CC(=O)Nc1cc(C(=O)O)cc(C(F)(F)F)c1,292.04383,[M+FA]-,15.0,test,CC(=O)Nc1cc(C(=O)O)cc(C(F)(F)F)c1 +503392,CC(=O)Nc1cc(C(=O)O)cc(C(F)(F)F)c1,292.04383,[M+FA]-,20.0,test,CC(=O)Nc1cc(C(=O)O)cc(C(F)(F)F)c1 +503393,O=C(O)CNC(=O)c1ccccc1C(F)(F)F,248.0529,[M+H]+,20.0,test,O=C(O)CNC(=O)c1ccccc1C(F)(F)F +503394,O=C(O)CNC(=O)c1ccccc1C(F)(F)F,248.0529,[M+H]+,20.0,test,O=C(O)CNC(=O)c1ccccc1C(F)(F)F +503395,O=C(O)CNC(=O)c1ccccc1C(F)(F)F,248.0529,[M+H]+,60.0,test,O=C(O)CNC(=O)c1ccccc1C(F)(F)F +503396,O=C(O)CNC(=O)c1ccccc1C(F)(F)F,248.0529,[M+H]+,15.0,test,O=C(O)CNC(=O)c1ccccc1C(F)(F)F +503397,O=C(O)CNC(=O)c1ccccc1C(F)(F)F,248.0529,[M+H]+,20.0,test,O=C(O)CNC(=O)c1ccccc1C(F)(F)F +503398,Cc1nn(CC(=O)O)c2c1ccc(C(F)F)n2,240.05901,[M-H]-,20.0,test,Cc1nn(CC(=O)O)c2nc(C(F)F)ccc12 +503399,Cc1nn(CC(=O)O)c2c1ccc(C(F)F)n2,240.05901,[M-H]-,20.0,test,Cc1nn(CC(=O)O)c2nc(C(F)F)ccc12 +503400,Cc1nn(CC(=O)O)c2c1ccc(C(F)F)n2,240.05901,[M-H]-,60.0,test,Cc1nn(CC(=O)O)c2nc(C(F)F)ccc12 +503401,Cc1nn(CC(=O)O)c2c1ccc(C(F)F)n2,240.05901,[M-H]-,15.0,test,Cc1nn(CC(=O)O)c2nc(C(F)F)ccc12 +503402,Cc1nn(CC(=O)O)c2c1ccc(C(F)F)n2,240.05901,[M-H]-,20.0,test,Cc1nn(CC(=O)O)c2nc(C(F)F)ccc12 +503403,Cc1nn(CC(=O)O)c2c1ccc(C(F)F)n2,240.05901,[M-H]-,60.0,test,Cc1nn(CC(=O)O)c2nc(C(F)F)ccc12 +503404,Cc1nn(CC(=O)O)c2c1ccc(C(F)F)n2,240.05901,[M-H]-,15.0,test,Cc1nn(CC(=O)O)c2nc(C(F)F)ccc12 +503405,Cc1nn(CC(=O)O)c2c1ccc(C(F)F)n2,240.05901,[M-H]-,20.0,test,Cc1nn(CC(=O)O)c2nc(C(F)F)ccc12 +503406,Cc1nn(CC(=O)O)c2c1ccc(C(F)F)n2,242.07356,[M+H]+,20.0,test,Cc1nn(CC(=O)O)c2nc(C(F)F)ccc12 +503407,Cc1nn(CC(=O)O)c2c1ccc(C(F)F)n2,242.07356,[M+H]+,20.0,test,Cc1nn(CC(=O)O)c2nc(C(F)F)ccc12 +503408,Cc1nn(CC(=O)O)c2c1ccc(C(F)F)n2,242.07356,[M+H]+,60.0,test,Cc1nn(CC(=O)O)c2nc(C(F)F)ccc12 +503409,Cc1nn(CC(=O)O)c2c1ccc(C(F)F)n2,242.07356,[M+H]+,30.0,test,Cc1nn(CC(=O)O)c2nc(C(F)F)ccc12 +503410,Cc1nn(CC(=O)O)c2c1ccc(C(F)F)n2,242.07356,[M+H]+,20.0,test,Cc1nn(CC(=O)O)c2nc(C(F)F)ccc12 +503411,O=C(O)CCc1nc2c(cccc2F)[nH]1,207.05753,[M-H]-,20.0,test,O=C(O)CCc1nc2c(F)cccc2[nH]1 +503412,O=C(O)CCc1nc2c(cccc2F)[nH]1,207.05753,[M-H]-,20.0,test,O=C(O)CCc1nc2c(F)cccc2[nH]1 +503413,O=C(O)CCc1nc2c(cccc2F)[nH]1,207.05753,[M-H]-,60.0,test,O=C(O)CCc1nc2c(F)cccc2[nH]1 +503414,O=C(O)CCc1nc2c(cccc2F)[nH]1,207.05753,[M-H]-,30.0,test,O=C(O)CCc1nc2c(F)cccc2[nH]1 +503415,O=C(O)CCc1nc2c(cccc2F)[nH]1,207.05753,[M-H]-,20.0,test,O=C(O)CCc1nc2c(F)cccc2[nH]1 +503416,O=C(O)CCc1nc2c(cccc2F)[nH]1,207.05753,[M-H]-,60.0,test,O=C(O)CCc1nc2c(F)cccc2[nH]1 +503417,O=C(O)CCc1nc2c(cccc2F)[nH]1,207.05753,[M-H]-,30.0,test,O=C(O)CCc1nc2c(F)cccc2[nH]1 +503418,O=C(O)CCc1nc2c(cccc2F)[nH]1,207.05753,[M-H]-,20.0,test,O=C(O)CCc1nc2c(F)cccc2[nH]1 +503419,O=C(O)CCc1nc2c(cccc2F)[nH]1,191.06152,[M+H-H2O]+,20.0,test,O=C(O)CCc1nc2c(F)cccc2[nH]1 +503420,O=C(O)CCc1nc2c(cccc2F)[nH]1,191.06152,[M+H-H2O]+,20.0,test,O=C(O)CCc1nc2c(F)cccc2[nH]1 +503421,O=C(O)CCc1nc2c(cccc2F)[nH]1,191.06152,[M+H-H2O]+,60.0,test,O=C(O)CCc1nc2c(F)cccc2[nH]1 +503422,O=C(O)CCc1nc2c(cccc2F)[nH]1,191.06152,[M+H-H2O]+,20.0,test,O=C(O)CCc1nc2c(F)cccc2[nH]1 +503423,O=C(O)CCc1nc2c(cccc2F)[nH]1,191.06152,[M+H-H2O]+,45.0,test,O=C(O)CCc1nc2c(F)cccc2[nH]1 +503424,O=C(O)CCc1nc2c(cccc2F)[nH]1,191.06152,[M+H-H2O]+,60.0,test,O=C(O)CCc1nc2c(F)cccc2[nH]1 +503425,O=C(O)CCc1nc2c(cccc2F)[nH]1,191.06152,[M+H-H2O]+,20.0,test,O=C(O)CCc1nc2c(F)cccc2[nH]1 +503426,O=C(O)CCc1nc2c(cccc2F)[nH]1,191.06152,[M+H-H2O]+,45.0,test,O=C(O)CCc1nc2c(F)cccc2[nH]1 +503427,O=C(O)CCc1nc2c(cccc2F)[nH]1,209.07208,[M+H]+,20.0,test,O=C(O)CCc1nc2c(F)cccc2[nH]1 +503428,O=C(O)CCc1nc2c(cccc2F)[nH]1,209.07208,[M+H]+,20.0,test,O=C(O)CCc1nc2c(F)cccc2[nH]1 +503429,O=C(O)CCc1nc2c(cccc2F)[nH]1,209.07208,[M+H]+,60.0,test,O=C(O)CCc1nc2c(F)cccc2[nH]1 +503430,O=C(O)CCc1nc2c(cccc2F)[nH]1,209.07208,[M+H]+,30.0,test,O=C(O)CCc1nc2c(F)cccc2[nH]1 +503431,O=C(O)CCc1nc2c(cccc2F)[nH]1,209.07208,[M+H]+,20.0,test,O=C(O)CCc1nc2c(F)cccc2[nH]1 +503432,O=C(O)CCc1nc2c(cccc2F)[nH]1,209.07208,[M+H]+,60.0,test,O=C(O)CCc1nc2c(F)cccc2[nH]1 +503433,O=C(O)CCc1nc2c(cccc2F)[nH]1,209.07208,[M+H]+,30.0,test,O=C(O)CCc1nc2c(F)cccc2[nH]1 +503434,O=C(O)CCc1nc2c(cccc2F)[nH]1,209.07208,[M+H]+,20.0,test,O=C(O)CCc1nc2c(F)cccc2[nH]1 +503435,CC1SC(N/N=C/c2cc(Br)ccc2)=NC1=O,309.96552,[M-H]-,20.0,test,CC1SC(N/N=C/c2cccc(Br)c2)=NC1=O +503436,CC1SC(N/N=C/c2cc(Br)ccc2)=NC1=O,309.96552,[M-H]-,20.0,test,CC1SC(N/N=C/c2cccc(Br)c2)=NC1=O +503437,CC1SC(N/N=C/c2cc(Br)ccc2)=NC1=O,309.96552,[M-H]-,30.0,test,CC1SC(N/N=C/c2cccc(Br)c2)=NC1=O +503438,CC1SC(N/N=C/c2cc(Br)ccc2)=NC1=O,309.96552,[M-H]-,20.0,test,CC1SC(N/N=C/c2cccc(Br)c2)=NC1=O +503439,CC1SC(N/N=C/c2cc(Br)ccc2)=NC1=O,311.98007,[M+H]+,20.0,test,CC1SC(N/N=C/c2cccc(Br)c2)=NC1=O +503440,CC1SC(N/N=C/c2cc(Br)ccc2)=NC1=O,311.98007,[M+H]+,20.0,test,CC1SC(N/N=C/c2cccc(Br)c2)=NC1=O +503441,CC1SC(N/N=C/c2cc(Br)ccc2)=NC1=O,311.98007,[M+H]+,30.0,test,CC1SC(N/N=C/c2cccc(Br)c2)=NC1=O +503442,CC1SC(N/N=C/c2cc(Br)ccc2)=NC1=O,311.98007,[M+H]+,20.0,test,CC1SC(N/N=C/c2cccc(Br)c2)=NC1=O +503443,C/C(=N\NC1=NC(=O)CS1)c1ccc(Br)cc1,309.96552,[M-H]-,20.0,test,C/C(=N\NC1=NC(=O)CS1)c1ccc(Br)cc1 +503444,C/C(=N\NC1=NC(=O)CS1)c1ccc(Br)cc1,309.96552,[M-H]-,20.0,test,C/C(=N\NC1=NC(=O)CS1)c1ccc(Br)cc1 +503445,C/C(=N\NC1=NC(=O)CS1)c1ccc(Br)cc1,309.96552,[M-H]-,45.0,test,C/C(=N\NC1=NC(=O)CS1)c1ccc(Br)cc1 +503446,C/C(=N\NC1=NC(=O)CS1)c1ccc(Br)cc1,309.96552,[M-H]-,60.0,test,C/C(=N\NC1=NC(=O)CS1)c1ccc(Br)cc1 +503447,C/C(=N\NC1=NC(=O)CS1)c1ccc(Br)cc1,309.96552,[M-H]-,20.0,test,C/C(=N\NC1=NC(=O)CS1)c1ccc(Br)cc1 +503448,CC1SC(N/N=C/c2cccc(Br)c2)=NC1=O,309.96552,[M-H]-,20.0,test,CC1SC(N/N=C/c2cccc(Br)c2)=NC1=O +503449,CC1SC(N/N=C/c2cccc(Br)c2)=NC1=O,309.96552,[M-H]-,20.0,test,CC1SC(N/N=C/c2cccc(Br)c2)=NC1=O +503450,CC1SC(N/N=C/c2cccc(Br)c2)=NC1=O,309.96552,[M-H]-,60.0,test,CC1SC(N/N=C/c2cccc(Br)c2)=NC1=O +503451,CC1SC(N/N=C/c2cccc(Br)c2)=NC1=O,309.96552,[M-H]-,30.0,test,CC1SC(N/N=C/c2cccc(Br)c2)=NC1=O +503452,CC1SC(N/N=C/c2cccc(Br)c2)=NC1=O,309.96552,[M-H]-,20.0,test,CC1SC(N/N=C/c2cccc(Br)c2)=NC1=O +503453,C/C(=N\NC1=NC(=O)CS1)c1ccc(Br)cc1,311.98007,[M+H]+,20.0,test,C/C(=N\NC1=NC(=O)CS1)c1ccc(Br)cc1 +503454,C/C(=N\NC1=NC(=O)CS1)c1ccc(Br)cc1,311.98007,[M+H]+,20.0,test,C/C(=N\NC1=NC(=O)CS1)c1ccc(Br)cc1 +503455,C/C(=N\NC1=NC(=O)CS1)c1ccc(Br)cc1,311.98007,[M+H]+,60.0,test,C/C(=N\NC1=NC(=O)CS1)c1ccc(Br)cc1 +503456,C/C(=N\NC1=NC(=O)CS1)c1ccc(Br)cc1,311.98007,[M+H]+,30.0,test,C/C(=N\NC1=NC(=O)CS1)c1ccc(Br)cc1 +503457,C/C(=N\NC1=NC(=O)CS1)c1ccc(Br)cc1,311.98007,[M+H]+,20.0,test,C/C(=N\NC1=NC(=O)CS1)c1ccc(Br)cc1 +503458,O=C(O)C1CC(=O)N(c2ccccc2Br)C1,281.97713,[M-H]-,20.0,test,O=C(O)C1CC(=O)N(c2ccccc2Br)C1 +503459,O=C(O)C1CC(=O)N(c2ccccc2Br)C1,281.97713,[M-H]-,20.0,test,O=C(O)C1CC(=O)N(c2ccccc2Br)C1 +503460,O=C(O)C1CC(=O)N(c2ccccc2Br)C1,281.97713,[M-H]-,60.0,test,O=C(O)C1CC(=O)N(c2ccccc2Br)C1 +503461,O=C(O)C1CC(=O)N(c2ccccc2Br)C1,281.97713,[M-H]-,30.0,test,O=C(O)C1CC(=O)N(c2ccccc2Br)C1 +503462,O=C(O)C1CC(=O)N(c2ccccc2Br)C1,281.97713,[M-H]-,20.0,test,O=C(O)C1CC(=O)N(c2ccccc2Br)C1 +503463,O=C(O)C1CC(=O)N(c2ccccc2Br)C1,281.97713,[M-H]-,20.0,test,O=C(O)C1CC(=O)N(c2ccccc2Br)C1 +503464,O=C(O)C1CC(=O)N(c2ccccc2Br)C1,281.97713,[M-H]-,30.0,test,O=C(O)C1CC(=O)N(c2ccccc2Br)C1 +503465,O=C(O)C1CC(=O)N(c2ccccc2Br)C1,281.97713,[M-H]-,60.0,test,O=C(O)C1CC(=O)N(c2ccccc2Br)C1 +503466,O=C(O)C1CC(=O)N(c2ccccc2Br)C1,283.99168,[M+H]+,20.0,test,O=C(O)C1CC(=O)N(c2ccccc2Br)C1 +503467,O=C(O)C1CC(=O)N(c2ccccc2Br)C1,283.99168,[M+H]+,20.0,test,O=C(O)C1CC(=O)N(c2ccccc2Br)C1 +503468,O=C(O)C1CC(=O)N(c2ccccc2Br)C1,283.99168,[M+H]+,60.0,test,O=C(O)C1CC(=O)N(c2ccccc2Br)C1 +503469,O=C(O)C1CC(=O)N(c2ccccc2Br)C1,283.99168,[M+H]+,30.0,test,O=C(O)C1CC(=O)N(c2ccccc2Br)C1 +503470,O=C(O)C1CC(=O)N(c2ccccc2Br)C1,283.99168,[M+H]+,20.0,test,O=C(O)C1CC(=O)N(c2ccccc2Br)C1 +503471,Cc1n[nH]c(SCC(=O)Nc2ccc(Cl)cn2)nc1=O,310.0171,[M-H]-,20.0,test,Cc1n[nH]c(SCC(=O)Nc2ccc(Cl)cn2)nc1=O +503472,Cc1n[nH]c(SCC(=O)Nc2ccc(Cl)cn2)nc1=O,310.0171,[M-H]-,20.0,test,Cc1n[nH]c(SCC(=O)Nc2ccc(Cl)cn2)nc1=O +503473,Cc1n[nH]c(SCC(=O)Nc2ccc(Cl)cn2)nc1=O,310.0171,[M-H]-,60.0,test,Cc1n[nH]c(SCC(=O)Nc2ccc(Cl)cn2)nc1=O +503474,Cc1n[nH]c(SCC(=O)Nc2ccc(Cl)cn2)nc1=O,310.0171,[M-H]-,15.0,test,Cc1n[nH]c(SCC(=O)Nc2ccc(Cl)cn2)nc1=O +503475,Cc1n[nH]c(SCC(=O)Nc2ccc(Cl)cn2)nc1=O,310.0171,[M-H]-,20.0,test,Cc1n[nH]c(SCC(=O)Nc2ccc(Cl)cn2)nc1=O +503476,Cc1n[nH]c(SCC(=O)Nc2ccc(Cl)cn2)nc1=O,310.0171,[M-H]-,20.0,test,Cc1n[nH]c(SCC(=O)Nc2ccc(Cl)cn2)nc1=O +503477,Cc1n[nH]c(SCC(=O)Nc2ccc(Cl)cn2)nc1=O,310.0171,[M-H]-,15.0,test,Cc1n[nH]c(SCC(=O)Nc2ccc(Cl)cn2)nc1=O +503478,Cc1n[nH]c(SCC(=O)Nc2ccc(Cl)cn2)nc1=O,310.0171,[M-H]-,60.0,test,Cc1n[nH]c(SCC(=O)Nc2ccc(Cl)cn2)nc1=O +503479,Cc1n[nH]c(SCC(=O)Nc2ccc(Cl)cn2)nc1=O,312.03165,[M+H]+,20.0,test,Cc1n[nH]c(SCC(=O)Nc2ccc(Cl)cn2)nc1=O +503480,Cc1n[nH]c(SCC(=O)Nc2ccc(Cl)cn2)nc1=O,312.03165,[M+H]+,20.0,test,Cc1n[nH]c(SCC(=O)Nc2ccc(Cl)cn2)nc1=O +503481,Cc1n[nH]c(SCC(=O)Nc2ccc(Cl)cn2)nc1=O,312.03165,[M+H]+,60.0,test,Cc1n[nH]c(SCC(=O)Nc2ccc(Cl)cn2)nc1=O +503482,Cc1n[nH]c(SCC(=O)Nc2ccc(Cl)cn2)nc1=O,312.03165,[M+H]+,15.0,test,Cc1n[nH]c(SCC(=O)Nc2ccc(Cl)cn2)nc1=O +503483,Cc1n[nH]c(SCC(=O)Nc2ccc(Cl)cn2)nc1=O,312.03165,[M+H]+,20.0,test,Cc1n[nH]c(SCC(=O)Nc2ccc(Cl)cn2)nc1=O +503484,Cc1n[nH]c(SCC(=O)Nc2ccc(Cl)cn2)nc1=O,312.03165,[M+H]+,20.0,test,Cc1n[nH]c(SCC(=O)Nc2ccc(Cl)cn2)nc1=O +503485,Cc1n[nH]c(SCC(=O)Nc2ccc(Cl)cn2)nc1=O,312.03165,[M+H]+,60.0,test,Cc1n[nH]c(SCC(=O)Nc2ccc(Cl)cn2)nc1=O +503486,Cc1n[nH]c(SCC(=O)Nc2ccc(Cl)cn2)nc1=O,312.03165,[M+H]+,15.0,test,Cc1n[nH]c(SCC(=O)Nc2ccc(Cl)cn2)nc1=O +503487,CN(CC(=O)O)C(=O)c1cc(C(F)(F)F)ccc1,260.054,[M-H]-,20.0,test,CN(CC(=O)O)C(=O)c1cccc(C(F)(F)F)c1 +503488,CN(CC(=O)O)C(=O)c1cc(C(F)(F)F)ccc1,260.054,[M-H]-,20.0,test,CN(CC(=O)O)C(=O)c1cccc(C(F)(F)F)c1 +503489,CN(CC(=O)O)C(=O)c1cc(C(F)(F)F)ccc1,260.054,[M-H]-,60.0,test,CN(CC(=O)O)C(=O)c1cccc(C(F)(F)F)c1 +503490,CN(CC(=O)O)C(=O)c1cc(C(F)(F)F)ccc1,260.054,[M-H]-,30.0,test,CN(CC(=O)O)C(=O)c1cccc(C(F)(F)F)c1 +503491,CN(CC(=O)O)C(=O)c1cc(C(F)(F)F)ccc1,260.054,[M-H]-,20.0,test,CN(CC(=O)O)C(=O)c1cccc(C(F)(F)F)c1 +503492,CN(CC(=O)O)C(=O)c1cc(C(F)(F)F)ccc1,260.054,[M-H]-,60.0,test,CN(CC(=O)O)C(=O)c1cccc(C(F)(F)F)c1 +503493,CN(CC(=O)O)C(=O)c1cc(C(F)(F)F)ccc1,260.054,[M-H]-,30.0,test,CN(CC(=O)O)C(=O)c1cccc(C(F)(F)F)c1 +503494,CN(CC(=O)O)C(=O)c1cc(C(F)(F)F)ccc1,260.054,[M-H]-,20.0,test,CN(CC(=O)O)C(=O)c1cccc(C(F)(F)F)c1 +503495,CCc1nc(C(=O)O)nn1-c1ccccc1F,236.08298,[M+H]+,20.0,test,CCc1nc(C(=O)O)nn1-c1ccccc1F +503496,CCc1nc(C(=O)O)nn1-c1ccccc1F,236.08298,[M+H]+,20.0,test,CCc1nc(C(=O)O)nn1-c1ccccc1F +503497,CCc1nc(C(=O)O)nn1-c1ccccc1F,236.08298,[M+H]+,60.0,test,CCc1nc(C(=O)O)nn1-c1ccccc1F +503498,CCc1nc(C(=O)O)nn1-c1ccccc1F,236.08298,[M+H]+,20.0,test,CCc1nc(C(=O)O)nn1-c1ccccc1F +503499,CCc1nc(C(=O)O)nn1-c1ccccc1F,236.08298,[M+H]+,60.0,test,CCc1nc(C(=O)O)nn1-c1ccccc1F +503500,CCc1nc(C(=O)O)nn1-c1ccccc1F,236.08298,[M+H]+,20.0,test,CCc1nc(C(=O)O)nn1-c1ccccc1F +503501,Cc1c(C(=O)O)nnn1Cc1ccc(F)cc1,236.08298,[M+H]+,20.0,test,Cc1c(C(=O)O)nnn1Cc1ccc(F)cc1 +503502,Cc1c(C(=O)O)nnn1Cc1ccc(F)cc1,236.08298,[M+H]+,20.0,test,Cc1c(C(=O)O)nnn1Cc1ccc(F)cc1 +503503,Cc1c(C(=O)O)nnn1Cc1ccc(F)cc1,236.08298,[M+H]+,60.0,test,Cc1c(C(=O)O)nnn1Cc1ccc(F)cc1 +503504,Cc1c(C(=O)O)nnn1Cc1ccc(F)cc1,236.08298,[M+H]+,30.0,test,Cc1c(C(=O)O)nnn1Cc1ccc(F)cc1 +503505,Cc1c(C(=O)O)nnn1Cc1ccc(F)cc1,236.08298,[M+H]+,20.0,test,Cc1c(C(=O)O)nnn1Cc1ccc(F)cc1 +503506,Cc1c(C(=O)O)nnn1Cc1ccc(F)cc1,236.08298,[M+H]+,60.0,test,Cc1c(C(=O)O)nnn1Cc1ccc(F)cc1 +503507,Cc1c(C(=O)O)nnn1Cc1ccc(F)cc1,236.08298,[M+H]+,30.0,test,Cc1c(C(=O)O)nnn1Cc1ccc(F)cc1 +503508,Cc1c(C(=O)O)nnn1Cc1ccc(F)cc1,236.08298,[M+H]+,20.0,test,Cc1c(C(=O)O)nnn1Cc1ccc(F)cc1 +503509,Cn1nc(-c2ccccc2)cc1C(=O)O,201.06695,[M-H]-,20.0,test,Cn1nc(-c2ccccc2)cc1C(=O)O +503510,Cn1nc(-c2ccccc2)cc1C(=O)O,201.06695,[M-H]-,20.0,test,Cn1nc(-c2ccccc2)cc1C(=O)O +503511,Cn1nc(-c2ccccc2)cc1C(=O)O,201.06695,[M-H]-,60.0,test,Cn1nc(-c2ccccc2)cc1C(=O)O +503512,Cn1nc(-c2ccccc2)cc1C(=O)O,201.06695,[M-H]-,15.0,test,Cn1nc(-c2ccccc2)cc1C(=O)O +503513,Cn1nc(-c2ccccc2)cc1C(=O)O,201.06695,[M-H]-,20.0,test,Cn1nc(-c2ccccc2)cc1C(=O)O +503514,O=C(O)Cn1cncc1-c1ccccc1,201.06695,[M-H]-,20.0,test,O=C(O)Cn1cncc1-c1ccccc1 +503515,O=C(O)Cn1cncc1-c1ccccc1,201.06695,[M-H]-,20.0,test,O=C(O)Cn1cncc1-c1ccccc1 +503516,O=C(O)Cn1cncc1-c1ccccc1,201.06695,[M-H]-,60.0,test,O=C(O)Cn1cncc1-c1ccccc1 +503517,O=C(O)Cn1cncc1-c1ccccc1,201.06695,[M-H]-,15.0,test,O=C(O)Cn1cncc1-c1ccccc1 +503518,O=C(O)Cn1cncc1-c1ccccc1,201.06695,[M-H]-,20.0,test,O=C(O)Cn1cncc1-c1ccccc1 +503519,O=C(O)Cn1cncc1-c1ccccc1,201.06695,[M-H]-,60.0,test,O=C(O)Cn1cncc1-c1ccccc1 +503520,O=C(O)Cn1cncc1-c1ccccc1,201.06695,[M-H]-,15.0,test,O=C(O)Cn1cncc1-c1ccccc1 +503521,O=C(O)Cn1cncc1-c1ccccc1,201.06695,[M-H]-,20.0,test,O=C(O)Cn1cncc1-c1ccccc1 +503522,O=C(O)Cc1cn(-c2ccccc2)nc1,201.06695,[M-H]-,20.0,test,O=C(O)Cc1cnn(-c2ccccc2)c1 +503523,O=C(O)Cc1cn(-c2ccccc2)nc1,201.06695,[M-H]-,20.0,test,O=C(O)Cc1cnn(-c2ccccc2)c1 +503524,O=C(O)Cc1cn(-c2ccccc2)nc1,201.06695,[M-H]-,60.0,test,O=C(O)Cc1cnn(-c2ccccc2)c1 +503525,O=C(O)Cc1cn(-c2ccccc2)nc1,201.06695,[M-H]-,15.0,test,O=C(O)Cc1cnn(-c2ccccc2)c1 +503526,O=C(O)Cc1cn(-c2ccccc2)nc1,201.06695,[M-H]-,20.0,test,O=C(O)Cc1cnn(-c2ccccc2)c1 +503527,Cc1ccccc1-c1n[nH]c(C(=O)O)c1,201.06695,[M-H]-,20.0,test,Cc1ccccc1-c1cc(C(=O)O)[nH]n1 +503528,Cc1ccccc1-c1n[nH]c(C(=O)O)c1,201.06695,[M-H]-,20.0,test,Cc1ccccc1-c1cc(C(=O)O)[nH]n1 +503529,Cc1ccccc1-c1n[nH]c(C(=O)O)c1,201.06695,[M-H]-,60.0,test,Cc1ccccc1-c1cc(C(=O)O)[nH]n1 +503530,Cc1ccccc1-c1n[nH]c(C(=O)O)c1,201.06695,[M-H]-,15.0,test,Cc1ccccc1-c1cc(C(=O)O)[nH]n1 +503531,Cc1ccccc1-c1n[nH]c(C(=O)O)c1,201.06695,[M-H]-,20.0,test,Cc1ccccc1-c1cc(C(=O)O)[nH]n1 +503532,Cc1ccccc1-c1n[nH]c(C(=O)O)c1,201.06695,[M-H]-,60.0,test,Cc1ccccc1-c1cc(C(=O)O)[nH]n1 +503533,Cc1ccccc1-c1n[nH]c(C(=O)O)c1,201.06695,[M-H]-,15.0,test,Cc1ccccc1-c1cc(C(=O)O)[nH]n1 +503534,Cc1ccccc1-c1n[nH]c(C(=O)O)c1,201.06695,[M-H]-,20.0,test,Cc1ccccc1-c1cc(C(=O)O)[nH]n1 +503535,Cc1cc(C(=O)O)c(-n2ccnc2)cc1,201.06695,[M-H]-,20.0,test,Cc1ccc(-n2ccnc2)c(C(=O)O)c1 +503536,Cc1cc(C(=O)O)c(-n2ccnc2)cc1,201.06695,[M-H]-,20.0,test,Cc1ccc(-n2ccnc2)c(C(=O)O)c1 +503537,Cc1cc(C(=O)O)c(-n2ccnc2)cc1,201.06695,[M-H]-,60.0,test,Cc1ccc(-n2ccnc2)c(C(=O)O)c1 +503538,Cc1cc(C(=O)O)c(-n2ccnc2)cc1,201.06695,[M-H]-,15.0,test,Cc1ccc(-n2ccnc2)c(C(=O)O)c1 +503539,Cc1cc(C(=O)O)c(-n2ccnc2)cc1,201.06695,[M-H]-,20.0,test,Cc1ccc(-n2ccnc2)c(C(=O)O)c1 +503540,N#Cc1ccccc1N1CC(C(=O)O)C1,201.06695,[M-H]-,20.0,test,N#Cc1ccccc1N1CC(C(=O)O)C1 +503541,N#Cc1ccccc1N1CC(C(=O)O)C1,201.06695,[M-H]-,20.0,test,N#Cc1ccccc1N1CC(C(=O)O)C1 +503542,N#Cc1ccccc1N1CC(C(=O)O)C1,201.06695,[M-H]-,60.0,test,N#Cc1ccccc1N1CC(C(=O)O)C1 +503543,N#Cc1ccccc1N1CC(C(=O)O)C1,201.06695,[M-H]-,30.0,test,N#Cc1ccccc1N1CC(C(=O)O)C1 +503544,N#Cc1ccccc1N1CC(C(=O)O)C1,201.06695,[M-H]-,20.0,test,N#Cc1ccccc1N1CC(C(=O)O)C1 +503545,N#Cc1ccccc1N1CC(C(=O)O)C1,201.06695,[M-H]-,60.0,test,N#Cc1ccccc1N1CC(C(=O)O)C1 +503546,N#Cc1ccccc1N1CC(C(=O)O)C1,201.06695,[M-H]-,30.0,test,N#Cc1ccccc1N1CC(C(=O)O)C1 +503547,N#Cc1ccccc1N1CC(C(=O)O)C1,201.06695,[M-H]-,20.0,test,N#Cc1ccccc1N1CC(C(=O)O)C1 +503548,Cc1c(C(=O)O)ccc(-n2ccnc2)c1,201.06695,[M-H]-,20.0,test,Cc1cc(-n2ccnc2)ccc1C(=O)O +503549,Cc1c(C(=O)O)ccc(-n2ccnc2)c1,201.06695,[M-H]-,20.0,test,Cc1cc(-n2ccnc2)ccc1C(=O)O +503550,Cc1c(C(=O)O)ccc(-n2ccnc2)c1,201.06695,[M-H]-,60.0,test,Cc1cc(-n2ccnc2)ccc1C(=O)O +503551,Cc1c(C(=O)O)ccc(-n2ccnc2)c1,201.06695,[M-H]-,30.0,test,Cc1cc(-n2ccnc2)ccc1C(=O)O +503552,Cc1c(C(=O)O)ccc(-n2ccnc2)c1,201.06695,[M-H]-,20.0,test,Cc1cc(-n2ccnc2)ccc1C(=O)O +503553,N#Cc1ccccc1N1CC(C(=O)O)C1,201.06695,[M-H]-,20.0,test,N#Cc1ccccc1N1CC(C(=O)O)C1 +503554,N#Cc1ccccc1N1CC(C(=O)O)C1,201.06695,[M-H]-,20.0,test,N#Cc1ccccc1N1CC(C(=O)O)C1 +503555,N#Cc1ccccc1N1CC(C(=O)O)C1,201.06695,[M-H]-,60.0,test,N#Cc1ccccc1N1CC(C(=O)O)C1 +503556,N#Cc1ccccc1N1CC(C(=O)O)C1,201.06695,[M-H]-,30.0,test,N#Cc1ccccc1N1CC(C(=O)O)C1 +503557,N#Cc1ccccc1N1CC(C(=O)O)C1,201.06695,[M-H]-,20.0,test,N#Cc1ccccc1N1CC(C(=O)O)C1 +503558,N#Cc1ccccc1N1CC(C(=O)O)C1,201.06695,[M-H]-,60.0,test,N#Cc1ccccc1N1CC(C(=O)O)C1 +503559,N#Cc1ccccc1N1CC(C(=O)O)C1,201.06695,[M-H]-,30.0,test,N#Cc1ccccc1N1CC(C(=O)O)C1 +503560,N#Cc1ccccc1N1CC(C(=O)O)C1,201.06695,[M-H]-,20.0,test,N#Cc1ccccc1N1CC(C(=O)O)C1 +503561,O=C(O)c1cn2cc(C3CC3)nc2cc1,201.06695,[M-H]-,20.0,test,O=C(O)c1ccc2nc(C3CC3)cn2c1 +503562,O=C(O)c1cn2cc(C3CC3)nc2cc1,201.06695,[M-H]-,20.0,test,O=C(O)c1ccc2nc(C3CC3)cn2c1 +503563,O=C(O)c1cn2cc(C3CC3)nc2cc1,201.06695,[M-H]-,60.0,test,O=C(O)c1ccc2nc(C3CC3)cn2c1 +503564,O=C(O)c1cn2cc(C3CC3)nc2cc1,201.06695,[M-H]-,30.0,test,O=C(O)c1ccc2nc(C3CC3)cn2c1 +503565,O=C(O)c1cn2cc(C3CC3)nc2cc1,201.06695,[M-H]-,20.0,test,O=C(O)c1ccc2nc(C3CC3)cn2c1 +503566,O=C(O)c1n[nH]c(Cc2ccccc2)c1,201.06695,[M-H]-,15.0,test,O=C(O)c1cc(Cc2ccccc2)[nH]n1 +503567,O=C(O)c1n[nH]c(Cc2ccccc2)c1,201.06695,[M-H]-,15.0,test,O=C(O)c1cc(Cc2ccccc2)[nH]n1 +503568,O=C(O)c1n[nH]c(Cc2ccccc2)c1,201.06695,[M-H]-,20.0,test,O=C(O)c1cc(Cc2ccccc2)[nH]n1 +503569,O=C(O)c1n[nH]c(Cc2ccccc2)c1,201.06695,[M-H]-,60.0,test,O=C(O)c1cc(Cc2ccccc2)[nH]n1 +503570,O=C(O)c1n[nH]c(Cc2ccccc2)c1,201.06695,[M-H]-,15.0,test,O=C(O)c1cc(Cc2ccccc2)[nH]n1 +503571,O=C(O)Cn1ccc(-c2ccccc2)n1,201.06695,[M-H]-,20.0,test,O=C(O)Cn1ccc(-c2ccccc2)n1 +503572,O=C(O)Cn1ccc(-c2ccccc2)n1,201.06695,[M-H]-,20.0,test,O=C(O)Cn1ccc(-c2ccccc2)n1 +503573,O=C(O)Cn1ccc(-c2ccccc2)n1,201.06695,[M-H]-,60.0,test,O=C(O)Cn1ccc(-c2ccccc2)n1 +503574,O=C(O)Cn1ccc(-c2ccccc2)n1,201.06695,[M-H]-,15.0,test,O=C(O)Cn1ccc(-c2ccccc2)n1 +503575,O=C(O)Cn1ccc(-c2ccccc2)n1,201.06695,[M-H]-,20.0,test,O=C(O)Cn1ccc(-c2ccccc2)n1 +503576,Cc1nnc2ccc(C(=O)O)cc2c1C,201.06695,[M-H]-,20.0,test,Cc1nnc2ccc(C(=O)O)cc2c1C +503577,Cc1nnc2ccc(C(=O)O)cc2c1C,201.06695,[M-H]-,20.0,test,Cc1nnc2ccc(C(=O)O)cc2c1C +503578,Cc1nnc2ccc(C(=O)O)cc2c1C,201.06695,[M-H]-,60.0,test,Cc1nnc2ccc(C(=O)O)cc2c1C +503579,Cc1nnc2ccc(C(=O)O)cc2c1C,201.06695,[M-H]-,30.0,test,Cc1nnc2ccc(C(=O)O)cc2c1C +503580,Cc1nnc2ccc(C(=O)O)cc2c1C,201.06695,[M-H]-,20.0,test,Cc1nnc2ccc(C(=O)O)cc2c1C +503581,Cc1nnc2ccc(C(=O)O)cc2c1C,201.06695,[M-H]-,60.0,test,Cc1nnc2ccc(C(=O)O)cc2c1C +503582,Cc1nnc2ccc(C(=O)O)cc2c1C,201.06695,[M-H]-,30.0,test,Cc1nnc2ccc(C(=O)O)cc2c1C +503583,Cc1nnc2ccc(C(=O)O)cc2c1C,201.06695,[M-H]-,20.0,test,Cc1nnc2ccc(C(=O)O)cc2c1C +503584,Cc1c(C(=O)O)[nH]nc1-c1ccccc1,201.06695,[M-H]-,20.0,test,Cc1c(-c2ccccc2)n[nH]c1C(=O)O +503585,Cc1c(C(=O)O)[nH]nc1-c1ccccc1,201.06695,[M-H]-,20.0,test,Cc1c(-c2ccccc2)n[nH]c1C(=O)O +503586,Cc1c(C(=O)O)[nH]nc1-c1ccccc1,201.06695,[M-H]-,60.0,test,Cc1c(-c2ccccc2)n[nH]c1C(=O)O +503587,Cc1c(C(=O)O)[nH]nc1-c1ccccc1,201.06695,[M-H]-,15.0,test,Cc1c(-c2ccccc2)n[nH]c1C(=O)O +503588,Cc1c(C(=O)O)[nH]nc1-c1ccccc1,201.06695,[M-H]-,20.0,test,Cc1c(-c2ccccc2)n[nH]c1C(=O)O +503589,Cc1c(C(=O)O)[nH]nc1-c1ccccc1,201.06695,[M-H]-,60.0,test,Cc1c(-c2ccccc2)n[nH]c1C(=O)O +503590,Cc1c(C(=O)O)[nH]nc1-c1ccccc1,201.06695,[M-H]-,15.0,test,Cc1c(-c2ccccc2)n[nH]c1C(=O)O +503591,Cc1c(C(=O)O)[nH]nc1-c1ccccc1,201.06695,[M-H]-,20.0,test,Cc1c(-c2ccccc2)n[nH]c1C(=O)O +503592,Cc1nn(-c2ccccc2C(=O)O)cc1,201.06695,[M-H]-,20.0,test,Cc1ccn(-c2ccccc2C(=O)O)n1 +503593,Cc1nn(-c2ccccc2C(=O)O)cc1,201.06695,[M-H]-,20.0,test,Cc1ccn(-c2ccccc2C(=O)O)n1 +503594,Cc1nn(-c2ccccc2C(=O)O)cc1,201.06695,[M-H]-,60.0,test,Cc1ccn(-c2ccccc2C(=O)O)n1 +503595,Cc1nn(-c2ccccc2C(=O)O)cc1,201.06695,[M-H]-,15.0,test,Cc1ccn(-c2ccccc2C(=O)O)n1 +503596,Cc1nn(-c2ccccc2C(=O)O)cc1,201.06695,[M-H]-,20.0,test,Cc1ccn(-c2ccccc2C(=O)O)n1 +503597,Cc1nn(-c2cccc(C(=O)O)c2)cc1,201.06695,[M-H]-,20.0,test,Cc1ccn(-c2cccc(C(=O)O)c2)n1 +503598,Cc1nn(-c2cccc(C(=O)O)c2)cc1,201.06695,[M-H]-,20.0,test,Cc1ccn(-c2cccc(C(=O)O)c2)n1 +503599,Cc1nn(-c2cccc(C(=O)O)c2)cc1,201.06695,[M-H]-,60.0,test,Cc1ccn(-c2cccc(C(=O)O)c2)n1 +503600,Cc1nn(-c2cccc(C(=O)O)c2)cc1,201.06695,[M-H]-,30.0,test,Cc1ccn(-c2cccc(C(=O)O)c2)n1 +503601,Cc1nn(-c2cccc(C(=O)O)c2)cc1,201.06695,[M-H]-,20.0,test,Cc1ccn(-c2cccc(C(=O)O)c2)n1 +503602,Cn1cc(-c2cc(C(=O)O)ccc2)cn1,203.0815,[M+H]+,20.0,test,Cn1cc(-c2cccc(C(=O)O)c2)cn1 +503603,Cn1cc(-c2cc(C(=O)O)ccc2)cn1,203.0815,[M+H]+,20.0,test,Cn1cc(-c2cccc(C(=O)O)c2)cn1 +503604,Cn1cc(-c2cc(C(=O)O)ccc2)cn1,203.0815,[M+H]+,60.0,test,Cn1cc(-c2cccc(C(=O)O)c2)cn1 +503605,Cn1cc(-c2cc(C(=O)O)ccc2)cn1,203.0815,[M+H]+,20.0,test,Cn1cc(-c2cccc(C(=O)O)c2)cn1 +503606,Cn1cc(-c2cc(C(=O)O)ccc2)cn1,203.0815,[M+H]+,45.0,test,Cn1cc(-c2cccc(C(=O)O)c2)cn1 +503607,Cn1cc(-c2cc(C(=O)O)ccc2)cn1,203.0815,[M+H]+,60.0,test,Cn1cc(-c2cccc(C(=O)O)c2)cn1 +503608,Cn1cc(-c2cc(C(=O)O)ccc2)cn1,203.0815,[M+H]+,20.0,test,Cn1cc(-c2cccc(C(=O)O)c2)cn1 +503609,Cn1cc(-c2cc(C(=O)O)ccc2)cn1,203.0815,[M+H]+,45.0,test,Cn1cc(-c2cccc(C(=O)O)c2)cn1 +503610,O=C(O)c1cn2cc(C3CC3)nc2cc1,203.0815,[M+H]+,20.0,test,O=C(O)c1ccc2nc(C3CC3)cn2c1 +503611,O=C(O)c1cn2cc(C3CC3)nc2cc1,203.0815,[M+H]+,20.0,test,O=C(O)c1ccc2nc(C3CC3)cn2c1 +503612,O=C(O)c1cn2cc(C3CC3)nc2cc1,203.0815,[M+H]+,60.0,test,O=C(O)c1ccc2nc(C3CC3)cn2c1 +503613,O=C(O)c1cn2cc(C3CC3)nc2cc1,203.0815,[M+H]+,20.0,test,O=C(O)c1ccc2nc(C3CC3)cn2c1 +503614,O=C(O)c1cn2cc(C3CC3)nc2cc1,203.0815,[M+H]+,45.0,test,O=C(O)c1ccc2nc(C3CC3)cn2c1 +503615,O=C(O)c1cn2cc(C3CC3)nc2cc1,203.0815,[M+H]+,60.0,test,O=C(O)c1ccc2nc(C3CC3)cn2c1 +503616,O=C(O)c1cn2cc(C3CC3)nc2cc1,203.0815,[M+H]+,20.0,test,O=C(O)c1ccc2nc(C3CC3)cn2c1 +503617,O=C(O)c1cn2cc(C3CC3)nc2cc1,203.0815,[M+H]+,45.0,test,O=C(O)c1ccc2nc(C3CC3)cn2c1 +503618,O=C(O)c1cc2c(cc1)nc1CCCn12,203.0815,[M+H]+,20.0,test,O=C(O)c1ccc2nc3n(c2c1)CCC3 +503619,O=C(O)c1cc2c(cc1)nc1CCCn12,203.0815,[M+H]+,20.0,test,O=C(O)c1ccc2nc3n(c2c1)CCC3 +503620,O=C(O)c1cc2c(cc1)nc1CCCn12,203.0815,[M+H]+,60.0,test,O=C(O)c1ccc2nc3n(c2c1)CCC3 +503621,O=C(O)c1cc2c(cc1)nc1CCCn12,203.0815,[M+H]+,20.0,test,O=C(O)c1ccc2nc3n(c2c1)CCC3 +503622,O=C(O)c1cc2c(cc1)nc1CCCn12,203.0815,[M+H]+,60.0,test,O=C(O)c1ccc2nc3n(c2c1)CCC3 +503623,O=C(O)c1cc2c(cc1)nc1CCCn12,203.0815,[M+H]+,20.0,test,O=C(O)c1ccc2nc3n(c2c1)CCC3 +503624,O=C(O)c1cccn1Cc1cnccc1,203.0815,[M+H]+,20.0,test,O=C(O)c1cccn1Cc1cccnc1 +503625,O=C(O)c1cccn1Cc1cnccc1,203.0815,[M+H]+,20.0,test,O=C(O)c1cccn1Cc1cccnc1 +503626,O=C(O)c1cccn1Cc1cnccc1,203.0815,[M+H]+,60.0,test,O=C(O)c1cccn1Cc1cccnc1 +503627,O=C(O)c1cccn1Cc1cnccc1,203.0815,[M+H]+,20.0,test,O=C(O)c1cccn1Cc1cccnc1 +503628,O=C(O)c1cccn1Cc1cnccc1,203.0815,[M+H]+,45.0,test,O=C(O)c1cccn1Cc1cccnc1 +503629,O=C(O)c1cccn1Cc1cnccc1,203.0815,[M+H]+,60.0,test,O=C(O)c1cccn1Cc1cccnc1 +503630,O=C(O)c1cccn1Cc1cnccc1,203.0815,[M+H]+,20.0,test,O=C(O)c1cccn1Cc1cccnc1 +503631,O=C(O)c1cccn1Cc1cnccc1,203.0815,[M+H]+,45.0,test,O=C(O)c1cccn1Cc1cccnc1 +503632,Cn1nc(-c2ccccc2)cc1C(=O)O,203.0815,[M+H]+,20.0,test,Cn1nc(-c2ccccc2)cc1C(=O)O +503633,Cn1nc(-c2ccccc2)cc1C(=O)O,203.0815,[M+H]+,20.0,test,Cn1nc(-c2ccccc2)cc1C(=O)O +503634,Cn1nc(-c2ccccc2)cc1C(=O)O,203.0815,[M+H]+,60.0,test,Cn1nc(-c2ccccc2)cc1C(=O)O +503635,Cn1nc(-c2ccccc2)cc1C(=O)O,203.0815,[M+H]+,20.0,test,Cn1nc(-c2ccccc2)cc1C(=O)O +503636,Cn1nc(-c2ccccc2)cc1C(=O)O,203.0815,[M+H]+,45.0,test,Cn1nc(-c2ccccc2)cc1C(=O)O +503637,Cn1nc(-c2ccccc2)cc1C(=O)O,203.0815,[M+H]+,60.0,test,Cn1nc(-c2ccccc2)cc1C(=O)O +503638,Cn1nc(-c2ccccc2)cc1C(=O)O,203.0815,[M+H]+,20.0,test,Cn1nc(-c2ccccc2)cc1C(=O)O +503639,Cn1nc(-c2ccccc2)cc1C(=O)O,203.0815,[M+H]+,45.0,test,Cn1nc(-c2ccccc2)cc1C(=O)O +503640,CNc1nc2ccccc2c(C(=O)O)c1,203.0815,[M+H]+,20.0,test,CNc1cc(C(=O)O)c2ccccc2n1 +503641,CNc1nc2ccccc2c(C(=O)O)c1,203.0815,[M+H]+,20.0,test,CNc1cc(C(=O)O)c2ccccc2n1 +503642,CNc1nc2ccccc2c(C(=O)O)c1,203.0815,[M+H]+,60.0,test,CNc1cc(C(=O)O)c2ccccc2n1 +503643,CNc1nc2ccccc2c(C(=O)O)c1,203.0815,[M+H]+,20.0,test,CNc1cc(C(=O)O)c2ccccc2n1 +503644,CNc1nc2ccccc2c(C(=O)O)c1,203.0815,[M+H]+,45.0,test,CNc1cc(C(=O)O)c2ccccc2n1 +503645,O=C(O)Cc1cn(-c2ccccc2)nc1,203.0815,[M+H]+,20.0,test,O=C(O)Cc1cnn(-c2ccccc2)c1 +503646,O=C(O)Cc1cn(-c2ccccc2)nc1,203.0815,[M+H]+,20.0,test,O=C(O)Cc1cnn(-c2ccccc2)c1 +503647,O=C(O)Cc1cn(-c2ccccc2)nc1,203.0815,[M+H]+,60.0,test,O=C(O)Cc1cnn(-c2ccccc2)c1 +503648,O=C(O)Cc1cn(-c2ccccc2)nc1,203.0815,[M+H]+,20.0,test,O=C(O)Cc1cnn(-c2ccccc2)c1 +503649,O=C(O)Cc1cn(-c2ccccc2)nc1,203.0815,[M+H]+,45.0,test,O=C(O)Cc1cnn(-c2ccccc2)c1 +503650,O=C(O)Cc1cn(-c2ccccc2)nc1,203.0815,[M+H]+,60.0,test,O=C(O)Cc1cnn(-c2ccccc2)c1 +503651,O=C(O)Cc1cn(-c2ccccc2)nc1,203.0815,[M+H]+,20.0,test,O=C(O)Cc1cnn(-c2ccccc2)c1 +503652,O=C(O)Cc1cn(-c2ccccc2)nc1,203.0815,[M+H]+,45.0,test,O=C(O)Cc1cnn(-c2ccccc2)c1 +503653,Cc1ccccc1-n1cc(C(=O)O)cn1,203.0815,[M+H]+,20.0,test,Cc1ccccc1-n1cc(C(=O)O)cn1 +503654,Cc1ccccc1-n1cc(C(=O)O)cn1,203.0815,[M+H]+,20.0,test,Cc1ccccc1-n1cc(C(=O)O)cn1 +503655,Cc1ccccc1-n1cc(C(=O)O)cn1,203.0815,[M+H]+,60.0,test,Cc1ccccc1-n1cc(C(=O)O)cn1 +503656,Cc1ccccc1-n1cc(C(=O)O)cn1,203.0815,[M+H]+,20.0,test,Cc1ccccc1-n1cc(C(=O)O)cn1 +503657,Cc1ccccc1-n1cc(C(=O)O)cn1,203.0815,[M+H]+,45.0,test,Cc1ccccc1-n1cc(C(=O)O)cn1 +503658,Cc1ccccc1-n1cc(C(=O)O)cn1,203.0815,[M+H]+,60.0,test,Cc1ccccc1-n1cc(C(=O)O)cn1 +503659,Cc1ccccc1-n1cc(C(=O)O)cn1,203.0815,[M+H]+,20.0,test,Cc1ccccc1-n1cc(C(=O)O)cn1 +503660,Cc1ccccc1-n1cc(C(=O)O)cn1,203.0815,[M+H]+,45.0,test,Cc1ccccc1-n1cc(C(=O)O)cn1 +503661,Cc1ccccc1-c1n[nH]c(C(=O)O)c1,185.07094,[M+H-H2O]+,20.0,test,Cc1ccccc1-c1cc(C(=O)O)[nH]n1 +503662,Cc1ccccc1-c1n[nH]c(C(=O)O)c1,185.07094,[M+H-H2O]+,20.0,test,Cc1ccccc1-c1cc(C(=O)O)[nH]n1 +503663,Cc1ccccc1-c1n[nH]c(C(=O)O)c1,185.07094,[M+H-H2O]+,60.0,test,Cc1ccccc1-c1cc(C(=O)O)[nH]n1 +503664,Cc1ccccc1-c1n[nH]c(C(=O)O)c1,185.07094,[M+H-H2O]+,20.0,test,Cc1ccccc1-c1cc(C(=O)O)[nH]n1 +503665,Cc1ccccc1-c1n[nH]c(C(=O)O)c1,185.07094,[M+H-H2O]+,45.0,test,Cc1ccccc1-c1cc(C(=O)O)[nH]n1 +503666,Cc1ccccc1-c1n[nH]c(C(=O)O)c1,203.0815,[M+H]+,20.0,test,Cc1ccccc1-c1cc(C(=O)O)[nH]n1 +503667,Cc1ccccc1-c1n[nH]c(C(=O)O)c1,203.0815,[M+H]+,20.0,test,Cc1ccccc1-c1cc(C(=O)O)[nH]n1 +503668,Cc1ccccc1-c1n[nH]c(C(=O)O)c1,203.0815,[M+H]+,60.0,test,Cc1ccccc1-c1cc(C(=O)O)[nH]n1 +503669,Cc1ccccc1-c1n[nH]c(C(=O)O)c1,203.0815,[M+H]+,20.0,test,Cc1ccccc1-c1cc(C(=O)O)[nH]n1 +503670,Cc1ccccc1-c1n[nH]c(C(=O)O)c1,203.0815,[M+H]+,60.0,test,Cc1ccccc1-c1cc(C(=O)O)[nH]n1 +503671,Cc1ccccc1-c1n[nH]c(C(=O)O)c1,203.0815,[M+H]+,20.0,test,Cc1ccccc1-c1cc(C(=O)O)[nH]n1 +503672,O=C(O)Cn1ccc(-c2ccccc2)n1,203.0815,[M+H]+,20.0,test,O=C(O)Cn1ccc(-c2ccccc2)n1 +503673,O=C(O)Cn1ccc(-c2ccccc2)n1,203.0815,[M+H]+,20.0,test,O=C(O)Cn1ccc(-c2ccccc2)n1 +503674,O=C(O)Cn1ccc(-c2ccccc2)n1,203.0815,[M+H]+,60.0,test,O=C(O)Cn1ccc(-c2ccccc2)n1 +503675,O=C(O)Cn1ccc(-c2ccccc2)n1,203.0815,[M+H]+,30.0,test,O=C(O)Cn1ccc(-c2ccccc2)n1 +503676,O=C(O)Cn1ccc(-c2ccccc2)n1,203.0815,[M+H]+,20.0,test,O=C(O)Cn1ccc(-c2ccccc2)n1 +503677,O=C(O)Cn1ccc(-c2ccccc2)n1,203.0815,[M+H]+,60.0,test,O=C(O)Cn1ccc(-c2ccccc2)n1 +503678,O=C(O)Cn1ccc(-c2ccccc2)n1,203.0815,[M+H]+,30.0,test,O=C(O)Cn1ccc(-c2ccccc2)n1 +503679,O=C(O)Cn1ccc(-c2ccccc2)n1,203.0815,[M+H]+,20.0,test,O=C(O)Cn1ccc(-c2ccccc2)n1 +503680,Cc1c(C(=O)O)cnn1-c1ccccc1,203.0815,[M+H]+,20.0,test,Cc1c(C(=O)O)cnn1-c1ccccc1 +503681,Cc1c(C(=O)O)cnn1-c1ccccc1,203.0815,[M+H]+,20.0,test,Cc1c(C(=O)O)cnn1-c1ccccc1 +503682,Cc1c(C(=O)O)cnn1-c1ccccc1,203.0815,[M+H]+,60.0,test,Cc1c(C(=O)O)cnn1-c1ccccc1 +503683,Cc1c(C(=O)O)cnn1-c1ccccc1,203.0815,[M+H]+,20.0,test,Cc1c(C(=O)O)cnn1-c1ccccc1 +503684,Cc1c(C(=O)O)cnn1-c1ccccc1,203.0815,[M+H]+,45.0,test,Cc1c(C(=O)O)cnn1-c1ccccc1 +503685,Cc1c(C(=O)O)cnn1-c1ccccc1,203.0815,[M+H]+,60.0,test,Cc1c(C(=O)O)cnn1-c1ccccc1 +503686,Cc1c(C(=O)O)cnn1-c1ccccc1,203.0815,[M+H]+,20.0,test,Cc1c(C(=O)O)cnn1-c1ccccc1 +503687,Cc1c(C(=O)O)cnn1-c1ccccc1,203.0815,[M+H]+,45.0,test,Cc1c(C(=O)O)cnn1-c1ccccc1 +503688,Cc1c(-n2cccn2)ccc(C(=O)O)c1,203.0815,[M+H]+,20.0,test,Cc1cc(C(=O)O)ccc1-n1cccn1 +503689,Cc1c(-n2cccn2)ccc(C(=O)O)c1,203.0815,[M+H]+,20.0,test,Cc1cc(C(=O)O)ccc1-n1cccn1 +503690,Cc1c(-n2cccn2)ccc(C(=O)O)c1,203.0815,[M+H]+,60.0,test,Cc1cc(C(=O)O)ccc1-n1cccn1 +503691,Cc1c(-n2cccn2)ccc(C(=O)O)c1,203.0815,[M+H]+,20.0,test,Cc1cc(C(=O)O)ccc1-n1cccn1 +503692,Cc1c(-n2cccn2)ccc(C(=O)O)c1,203.0815,[M+H]+,45.0,test,Cc1cc(C(=O)O)ccc1-n1cccn1 +503693,Cc1c(-n2cccn2)ccc(C(=O)O)c1,203.0815,[M+H]+,60.0,test,Cc1cc(C(=O)O)ccc1-n1cccn1 +503694,Cc1c(-n2cccn2)ccc(C(=O)O)c1,203.0815,[M+H]+,20.0,test,Cc1cc(C(=O)O)ccc1-n1cccn1 +503695,Cc1c(-n2cccn2)ccc(C(=O)O)c1,203.0815,[M+H]+,45.0,test,Cc1cc(C(=O)O)ccc1-n1cccn1 +503696,Cn1cc(-c2ccccc2)nc1C(=O)O,203.0815,[M+H]+,20.0,test,Cn1cc(-c2ccccc2)nc1C(=O)O +503697,Cn1cc(-c2ccccc2)nc1C(=O)O,203.0815,[M+H]+,20.0,test,Cn1cc(-c2ccccc2)nc1C(=O)O +503698,Cn1cc(-c2ccccc2)nc1C(=O)O,203.0815,[M+H]+,60.0,test,Cn1cc(-c2ccccc2)nc1C(=O)O +503699,Cn1cc(-c2ccccc2)nc1C(=O)O,203.0815,[M+H]+,20.0,test,Cn1cc(-c2ccccc2)nc1C(=O)O +503700,Cn1cc(-c2ccccc2)nc1C(=O)O,203.0815,[M+H]+,45.0,test,Cn1cc(-c2ccccc2)nc1C(=O)O +503701,Cn1cc(-c2ccccc2)nc1C(=O)O,203.0815,[M+H]+,60.0,test,Cn1cc(-c2ccccc2)nc1C(=O)O +503702,Cn1cc(-c2ccccc2)nc1C(=O)O,203.0815,[M+H]+,20.0,test,Cn1cc(-c2ccccc2)nc1C(=O)O +503703,Cn1cc(-c2ccccc2)nc1C(=O)O,203.0815,[M+H]+,45.0,test,Cn1cc(-c2ccccc2)nc1C(=O)O +503704,Cc1c(C(=O)O)[nH]nc1-c1ccccc1,185.07094,[M+H-H2O]+,20.0,test,Cc1c(-c2ccccc2)n[nH]c1C(=O)O +503705,Cc1c(C(=O)O)[nH]nc1-c1ccccc1,185.07094,[M+H-H2O]+,20.0,test,Cc1c(-c2ccccc2)n[nH]c1C(=O)O +503706,Cc1c(C(=O)O)[nH]nc1-c1ccccc1,185.07094,[M+H-H2O]+,60.0,test,Cc1c(-c2ccccc2)n[nH]c1C(=O)O +503707,Cc1c(C(=O)O)[nH]nc1-c1ccccc1,185.07094,[M+H-H2O]+,30.0,test,Cc1c(-c2ccccc2)n[nH]c1C(=O)O +503708,Cc1c(C(=O)O)[nH]nc1-c1ccccc1,185.07094,[M+H-H2O]+,20.0,test,Cc1c(-c2ccccc2)n[nH]c1C(=O)O +503709,Cc1c(C(=O)O)[nH]nc1-c1ccccc1,185.07094,[M+H-H2O]+,45.0,test,Cc1c(-c2ccccc2)n[nH]c1C(=O)O +503710,Cc1c(C(=O)O)[nH]nc1-c1ccccc1,185.07094,[M+H-H2O]+,60.0,test,Cc1c(-c2ccccc2)n[nH]c1C(=O)O +503711,Cc1c(C(=O)O)[nH]nc1-c1ccccc1,185.07094,[M+H-H2O]+,20.0,test,Cc1c(-c2ccccc2)n[nH]c1C(=O)O +503712,Cc1c(C(=O)O)[nH]nc1-c1ccccc1,203.0815,[M+H]+,20.0,test,Cc1c(-c2ccccc2)n[nH]c1C(=O)O +503713,Cc1c(C(=O)O)[nH]nc1-c1ccccc1,203.0815,[M+H]+,20.0,test,Cc1c(-c2ccccc2)n[nH]c1C(=O)O +503714,Cc1c(C(=O)O)[nH]nc1-c1ccccc1,203.0815,[M+H]+,60.0,test,Cc1c(-c2ccccc2)n[nH]c1C(=O)O +503715,Cc1c(C(=O)O)[nH]nc1-c1ccccc1,203.0815,[M+H]+,30.0,test,Cc1c(-c2ccccc2)n[nH]c1C(=O)O +503716,Cc1c(C(=O)O)[nH]nc1-c1ccccc1,203.0815,[M+H]+,20.0,test,Cc1c(-c2ccccc2)n[nH]c1C(=O)O +503717,Cc1c(C(=O)O)[nH]nc1-c1ccccc1,203.0815,[M+H]+,45.0,test,Cc1c(-c2ccccc2)n[nH]c1C(=O)O +503718,Cc1c(C(=O)O)[nH]nc1-c1ccccc1,203.0815,[M+H]+,60.0,test,Cc1c(-c2ccccc2)n[nH]c1C(=O)O +503719,Cc1c(C(=O)O)[nH]nc1-c1ccccc1,203.0815,[M+H]+,20.0,test,Cc1c(-c2ccccc2)n[nH]c1C(=O)O +503720,Cc1c(C(=O)O)[nH]nc1-c1ccccc1,203.0815,[M+H]+,45.0,test,Cc1c(-c2ccccc2)n[nH]c1C(=O)O +503721,Cc1cc(C(=O)O)nn1-c1ccccc1,185.07094,[M+H-H2O]+,20.0,test,Cc1cc(C(=O)O)nn1-c1ccccc1 +503722,Cc1cc(C(=O)O)nn1-c1ccccc1,185.07094,[M+H-H2O]+,20.0,test,Cc1cc(C(=O)O)nn1-c1ccccc1 +503723,Cc1cc(C(=O)O)nn1-c1ccccc1,185.07094,[M+H-H2O]+,60.0,test,Cc1cc(C(=O)O)nn1-c1ccccc1 +503724,Cc1cc(C(=O)O)nn1-c1ccccc1,185.07094,[M+H-H2O]+,20.0,test,Cc1cc(C(=O)O)nn1-c1ccccc1 +503725,Cc1cc(C(=O)O)nn1-c1ccccc1,185.07094,[M+H-H2O]+,45.0,test,Cc1cc(C(=O)O)nn1-c1ccccc1 +503726,Cc1cc(C(=O)O)nn1-c1ccccc1,203.0815,[M+H]+,20.0,test,Cc1cc(C(=O)O)nn1-c1ccccc1 +503727,Cc1cc(C(=O)O)nn1-c1ccccc1,203.0815,[M+H]+,20.0,test,Cc1cc(C(=O)O)nn1-c1ccccc1 +503728,Cc1cc(C(=O)O)nn1-c1ccccc1,203.0815,[M+H]+,60.0,test,Cc1cc(C(=O)O)nn1-c1ccccc1 +503729,Cc1cc(C(=O)O)nn1-c1ccccc1,203.0815,[M+H]+,20.0,test,Cc1cc(C(=O)O)nn1-c1ccccc1 +503730,Cc1cc(C(=O)O)nn1-c1ccccc1,203.0815,[M+H]+,60.0,test,Cc1cc(C(=O)O)nn1-c1ccccc1 +503731,Cc1cc(C(=O)O)nn1-c1ccccc1,203.0815,[M+H]+,20.0,test,Cc1cc(C(=O)O)nn1-c1ccccc1 +503732,Cc1cc(C(=O)O)nn1-c1ccccc1,225.06345,[M+Na]+,20.0,test,Cc1cc(C(=O)O)nn1-c1ccccc1 +503733,Cc1cc(C(=O)O)nn1-c1ccccc1,225.06345,[M+Na]+,20.0,test,Cc1cc(C(=O)O)nn1-c1ccccc1 +503734,Cc1cc(C(=O)O)nn1-c1ccccc1,225.06345,[M+Na]+,60.0,test,Cc1cc(C(=O)O)nn1-c1ccccc1 +503735,Cc1cc(C(=O)O)nn1-c1ccccc1,225.06345,[M+Na]+,15.0,test,Cc1cc(C(=O)O)nn1-c1ccccc1 +503736,Cc1cc(C(=O)O)nn1-c1ccccc1,225.06345,[M+Na]+,20.0,test,Cc1cc(C(=O)O)nn1-c1ccccc1 +503737,Cn1ncc(C(=O)O)c1-c1ccccc1,203.0815,[M+H]+,20.0,test,Cn1ncc(C(=O)O)c1-c1ccccc1 +503738,Cn1ncc(C(=O)O)c1-c1ccccc1,203.0815,[M+H]+,20.0,test,Cn1ncc(C(=O)O)c1-c1ccccc1 +503739,Cn1ncc(C(=O)O)c1-c1ccccc1,203.0815,[M+H]+,30.0,test,Cn1ncc(C(=O)O)c1-c1ccccc1 +503740,Cn1ncc(C(=O)O)c1-c1ccccc1,203.0815,[M+H]+,60.0,test,Cn1ncc(C(=O)O)c1-c1ccccc1 +503741,Cn1ncc(C(=O)O)c1-c1ccccc1,203.0815,[M+H]+,20.0,test,Cn1ncc(C(=O)O)c1-c1ccccc1 +503742,Cn1ncc(C(=O)O)c1-c1ccccc1,203.0815,[M+H]+,45.0,test,Cn1ncc(C(=O)O)c1-c1ccccc1 +503743,Cn1ncc(C(=O)O)c1-c1ccccc1,203.0815,[M+H]+,60.0,test,Cn1ncc(C(=O)O)c1-c1ccccc1 +503744,Cn1ncc(C(=O)O)c1-c1ccccc1,203.0815,[M+H]+,20.0,test,Cn1ncc(C(=O)O)c1-c1ccccc1 +503745,Cn1ncc(C(=O)O)c1-c1ccccc1,203.0815,[M+H]+,45.0,test,Cn1ncc(C(=O)O)c1-c1ccccc1 +503746,Cc1cn(-c2ccccc2)nc1C(=O)O,185.07094,[M+H-H2O]+,20.0,test,Cc1cn(-c2ccccc2)nc1C(=O)O +503747,Cc1cn(-c2ccccc2)nc1C(=O)O,185.07094,[M+H-H2O]+,20.0,test,Cc1cn(-c2ccccc2)nc1C(=O)O +503748,Cc1cn(-c2ccccc2)nc1C(=O)O,185.07094,[M+H-H2O]+,60.0,test,Cc1cn(-c2ccccc2)nc1C(=O)O +503749,Cc1cn(-c2ccccc2)nc1C(=O)O,185.07094,[M+H-H2O]+,20.0,test,Cc1cn(-c2ccccc2)nc1C(=O)O +503750,Cc1cn(-c2ccccc2)nc1C(=O)O,185.07094,[M+H-H2O]+,45.0,test,Cc1cn(-c2ccccc2)nc1C(=O)O +503751,Cc1cn(-c2ccccc2)nc1C(=O)O,203.0815,[M+H]+,20.0,test,Cc1cn(-c2ccccc2)nc1C(=O)O +503752,Cc1cn(-c2ccccc2)nc1C(=O)O,203.0815,[M+H]+,20.0,test,Cc1cn(-c2ccccc2)nc1C(=O)O +503753,Cc1cn(-c2ccccc2)nc1C(=O)O,203.0815,[M+H]+,60.0,test,Cc1cn(-c2ccccc2)nc1C(=O)O +503754,Cc1cn(-c2ccccc2)nc1C(=O)O,203.0815,[M+H]+,20.0,test,Cc1cn(-c2ccccc2)nc1C(=O)O +503755,Cc1cn(-c2ccccc2)nc1C(=O)O,203.0815,[M+H]+,45.0,test,Cc1cn(-c2ccccc2)nc1C(=O)O +503756,Cc1cn(-c2ccccc2)nc1C(=O)O,203.0815,[M+H]+,60.0,test,Cc1cn(-c2ccccc2)nc1C(=O)O +503757,Cc1cn(-c2ccccc2)nc1C(=O)O,203.0815,[M+H]+,20.0,test,Cc1cn(-c2ccccc2)nc1C(=O)O +503758,Cc1cn(-c2ccccc2)nc1C(=O)O,225.06345,[M+Na]+,20.0,test,Cc1cn(-c2ccccc2)nc1C(=O)O +503759,Cc1cn(-c2ccccc2)nc1C(=O)O,225.06345,[M+Na]+,20.0,test,Cc1cn(-c2ccccc2)nc1C(=O)O +503760,Cc1cn(-c2ccccc2)nc1C(=O)O,225.06345,[M+Na]+,60.0,test,Cc1cn(-c2ccccc2)nc1C(=O)O +503761,Cc1cn(-c2ccccc2)nc1C(=O)O,225.06345,[M+Na]+,15.0,test,Cc1cn(-c2ccccc2)nc1C(=O)O +503762,Cc1cn(-c2ccccc2)nc1C(=O)O,225.06345,[M+Na]+,20.0,test,Cc1cn(-c2ccccc2)nc1C(=O)O +503763,Cc1cc(C(=O)O)c(-n2ccnc2)cc1,203.0815,[M+H]+,20.0,test,Cc1ccc(-n2ccnc2)c(C(=O)O)c1 +503764,Cc1cc(C(=O)O)c(-n2ccnc2)cc1,203.0815,[M+H]+,20.0,test,Cc1ccc(-n2ccnc2)c(C(=O)O)c1 +503765,Cc1cc(C(=O)O)c(-n2ccnc2)cc1,203.0815,[M+H]+,60.0,test,Cc1ccc(-n2ccnc2)c(C(=O)O)c1 +503766,Cc1cc(C(=O)O)c(-n2ccnc2)cc1,203.0815,[M+H]+,20.0,test,Cc1ccc(-n2ccnc2)c(C(=O)O)c1 +503767,Cc1cc(C(=O)O)c(-n2ccnc2)cc1,203.0815,[M+H]+,45.0,test,Cc1ccc(-n2ccnc2)c(C(=O)O)c1 +503768,Cc1cc(C(=O)O)c(-n2ccnc2)cc1,203.0815,[M+H]+,60.0,test,Cc1ccc(-n2ccnc2)c(C(=O)O)c1 +503769,Cc1cc(C(=O)O)c(-n2ccnc2)cc1,203.0815,[M+H]+,20.0,test,Cc1ccc(-n2ccnc2)c(C(=O)O)c1 +503770,O=C(O)c1n[nH]c(Cc2ccccc2)c1,185.07094,[M+H-H2O]+,20.0,test,O=C(O)c1cc(Cc2ccccc2)[nH]n1 +503771,O=C(O)c1n[nH]c(Cc2ccccc2)c1,185.07094,[M+H-H2O]+,20.0,test,O=C(O)c1cc(Cc2ccccc2)[nH]n1 +503772,O=C(O)c1n[nH]c(Cc2ccccc2)c1,185.07094,[M+H-H2O]+,60.0,test,O=C(O)c1cc(Cc2ccccc2)[nH]n1 +503773,O=C(O)c1n[nH]c(Cc2ccccc2)c1,185.07094,[M+H-H2O]+,15.0,test,O=C(O)c1cc(Cc2ccccc2)[nH]n1 +503774,O=C(O)c1n[nH]c(Cc2ccccc2)c1,185.07094,[M+H-H2O]+,20.0,test,O=C(O)c1cc(Cc2ccccc2)[nH]n1 +503775,O=C(O)c1n[nH]c(Cc2ccccc2)c1,203.0815,[M+H]+,20.0,test,O=C(O)c1cc(Cc2ccccc2)[nH]n1 +503776,O=C(O)c1n[nH]c(Cc2ccccc2)c1,203.0815,[M+H]+,20.0,test,O=C(O)c1cc(Cc2ccccc2)[nH]n1 +503777,O=C(O)c1n[nH]c(Cc2ccccc2)c1,203.0815,[M+H]+,60.0,test,O=C(O)c1cc(Cc2ccccc2)[nH]n1 +503778,O=C(O)c1n[nH]c(Cc2ccccc2)c1,203.0815,[M+H]+,20.0,test,O=C(O)c1cc(Cc2ccccc2)[nH]n1 +503779,O=C(O)c1n[nH]c(Cc2ccccc2)c1,203.0815,[M+H]+,45.0,test,O=C(O)c1cc(Cc2ccccc2)[nH]n1 +503780,O=C(O)c1n[nH]c(Cc2ccccc2)c1,203.0815,[M+H]+,60.0,test,O=C(O)c1cc(Cc2ccccc2)[nH]n1 +503781,O=C(O)c1n[nH]c(Cc2ccccc2)c1,203.0815,[M+H]+,20.0,test,O=C(O)c1cc(Cc2ccccc2)[nH]n1 +503782,O=C(O)c1n[nH]c(Cc2ccccc2)c1,203.0815,[M+H]+,45.0,test,O=C(O)c1cc(Cc2ccccc2)[nH]n1 +503783,O=C(O)c1ccc(Cn2ccnc2)cc1,203.0815,[M+H]+,20.0,test,O=C(O)c1ccc(Cn2ccnc2)cc1 +503784,O=C(O)c1ccc(Cn2ccnc2)cc1,203.0815,[M+H]+,20.0,test,O=C(O)c1ccc(Cn2ccnc2)cc1 +503785,O=C(O)c1ccc(Cn2ccnc2)cc1,203.0815,[M+H]+,60.0,test,O=C(O)c1ccc(Cn2ccnc2)cc1 +503786,O=C(O)c1ccc(Cn2ccnc2)cc1,203.0815,[M+H]+,30.0,test,O=C(O)c1ccc(Cn2ccnc2)cc1 +503787,O=C(O)c1ccc(Cn2ccnc2)cc1,203.0815,[M+H]+,20.0,test,O=C(O)c1ccc(Cn2ccnc2)cc1 +503788,O=C(O)c1ccc(Cn2ccnc2)cc1,203.0815,[M+H]+,60.0,test,O=C(O)c1ccc(Cn2ccnc2)cc1 +503789,O=C(O)c1ccc(Cn2ccnc2)cc1,203.0815,[M+H]+,30.0,test,O=C(O)c1ccc(Cn2ccnc2)cc1 +503790,O=C(O)c1ccc(Cn2ccnc2)cc1,203.0815,[M+H]+,20.0,test,O=C(O)c1ccc(Cn2ccnc2)cc1 +503791,Cc1nn(-c2ccccc2C(=O)O)cc1,185.07094,[M+H-H2O]+,20.0,test,Cc1ccn(-c2ccccc2C(=O)O)n1 +503792,Cc1nn(-c2ccccc2C(=O)O)cc1,185.07094,[M+H-H2O]+,20.0,test,Cc1ccn(-c2ccccc2C(=O)O)n1 +503793,Cc1nn(-c2ccccc2C(=O)O)cc1,185.07094,[M+H-H2O]+,60.0,test,Cc1ccn(-c2ccccc2C(=O)O)n1 +503794,Cc1nn(-c2ccccc2C(=O)O)cc1,185.07094,[M+H-H2O]+,20.0,test,Cc1ccn(-c2ccccc2C(=O)O)n1 +503795,Cc1nn(-c2ccccc2C(=O)O)cc1,185.07094,[M+H-H2O]+,45.0,test,Cc1ccn(-c2ccccc2C(=O)O)n1 +503796,Cc1nn(-c2ccccc2C(=O)O)cc1,185.07094,[M+H-H2O]+,60.0,test,Cc1ccn(-c2ccccc2C(=O)O)n1 +503797,Cc1nn(-c2ccccc2C(=O)O)cc1,185.07094,[M+H-H2O]+,20.0,test,Cc1ccn(-c2ccccc2C(=O)O)n1 +503798,Cc1nn(-c2ccccc2C(=O)O)cc1,185.07094,[M+H-H2O]+,45.0,test,Cc1ccn(-c2ccccc2C(=O)O)n1 +503799,Cc1nn(-c2ccccc2C(=O)O)cc1,203.0815,[M+H]+,20.0,test,Cc1ccn(-c2ccccc2C(=O)O)n1 +503800,Cc1nn(-c2ccccc2C(=O)O)cc1,203.0815,[M+H]+,20.0,test,Cc1ccn(-c2ccccc2C(=O)O)n1 +503801,Cc1nn(-c2ccccc2C(=O)O)cc1,203.0815,[M+H]+,30.0,test,Cc1ccn(-c2ccccc2C(=O)O)n1 +503802,Cc1nn(-c2ccccc2C(=O)O)cc1,203.0815,[M+H]+,15.0,test,Cc1ccn(-c2ccccc2C(=O)O)n1 +503803,Cc1nn(-c2ccccc2C(=O)O)cc1,203.0815,[M+H]+,60.0,test,Cc1ccn(-c2ccccc2C(=O)O)n1 +503804,Cc1nn(-c2ccccc2C(=O)O)cc1,203.0815,[M+H]+,20.0,test,Cc1ccn(-c2ccccc2C(=O)O)n1 +503805,Cc1nn(-c2ccccc2C(=O)O)cc1,203.0815,[M+H]+,45.0,test,Cc1ccn(-c2ccccc2C(=O)O)n1 +503806,Cc1nn(-c2ccccc2C(=O)O)cc1,203.0815,[M+H]+,60.0,test,Cc1ccn(-c2ccccc2C(=O)O)n1 +503807,Cc1nn(-c2ccccc2C(=O)O)cc1,203.0815,[M+H]+,20.0,test,Cc1ccn(-c2ccccc2C(=O)O)n1 +503808,Cc1nn(-c2ccc(C(=O)O)cc2)cc1,203.0815,[M+H]+,20.0,test,Cc1ccn(-c2ccc(C(=O)O)cc2)n1 +503809,Cc1nn(-c2ccc(C(=O)O)cc2)cc1,203.0815,[M+H]+,20.0,test,Cc1ccn(-c2ccc(C(=O)O)cc2)n1 +503810,Cc1nn(-c2ccc(C(=O)O)cc2)cc1,203.0815,[M+H]+,60.0,test,Cc1ccn(-c2ccc(C(=O)O)cc2)n1 +503811,Cc1nn(-c2ccc(C(=O)O)cc2)cc1,203.0815,[M+H]+,20.0,test,Cc1ccn(-c2ccc(C(=O)O)cc2)n1 +503812,Cc1nn(-c2ccc(C(=O)O)cc2)cc1,203.0815,[M+H]+,45.0,test,Cc1ccn(-c2ccc(C(=O)O)cc2)n1 +503813,Cc1nnc2ccc(C(=O)O)cc2c1C,203.0815,[M+H]+,20.0,test,Cc1nnc2ccc(C(=O)O)cc2c1C +503814,Cc1nnc2ccc(C(=O)O)cc2c1C,203.0815,[M+H]+,20.0,test,Cc1nnc2ccc(C(=O)O)cc2c1C +503815,Cc1nnc2ccc(C(=O)O)cc2c1C,203.0815,[M+H]+,60.0,test,Cc1nnc2ccc(C(=O)O)cc2c1C +503816,Cc1nnc2ccc(C(=O)O)cc2c1C,203.0815,[M+H]+,20.0,test,Cc1nnc2ccc(C(=O)O)cc2c1C +503817,Cc1nnc2ccc(C(=O)O)cc2c1C,203.0815,[M+H]+,75.0,test,Cc1nnc2ccc(C(=O)O)cc2c1C +503818,Cc1nnc2ccc(C(=O)O)cc2c1C,203.0815,[M+H]+,60.0,test,Cc1nnc2ccc(C(=O)O)cc2c1C +503819,Cc1nnc2ccc(C(=O)O)cc2c1C,203.0815,[M+H]+,20.0,test,Cc1nnc2ccc(C(=O)O)cc2c1C +503820,O=C(O)c1cccc(Cn2cccn2)c1,203.0815,[M+H]+,20.0,test,O=C(O)c1cccc(Cn2cccn2)c1 +503821,O=C(O)c1cccc(Cn2cccn2)c1,203.0815,[M+H]+,20.0,test,O=C(O)c1cccc(Cn2cccn2)c1 +503822,O=C(O)c1cccc(Cn2cccn2)c1,203.0815,[M+H]+,60.0,test,O=C(O)c1cccc(Cn2cccn2)c1 +503823,O=C(O)c1cccc(Cn2cccn2)c1,203.0815,[M+H]+,30.0,test,O=C(O)c1cccc(Cn2cccn2)c1 +503824,O=C(O)c1cccc(Cn2cccn2)c1,203.0815,[M+H]+,20.0,test,O=C(O)c1cccc(Cn2cccn2)c1 +503825,O=C(O)c1cccc(Cn2cccn2)c1,203.0815,[M+H]+,60.0,test,O=C(O)c1cccc(Cn2cccn2)c1 +503826,O=C(O)c1cccc(Cn2cccn2)c1,203.0815,[M+H]+,30.0,test,O=C(O)c1cccc(Cn2cccn2)c1 +503827,O=C(O)c1cccc(Cn2cccn2)c1,203.0815,[M+H]+,20.0,test,O=C(O)c1cccc(Cn2cccn2)c1 +503828,O=C(O)c1cccn1Cc1ccncc1,185.07094,[M+H-H2O]+,20.0,test,O=C(O)c1cccn1Cc1ccncc1 +503829,O=C(O)c1cccn1Cc1ccncc1,185.07094,[M+H-H2O]+,20.0,test,O=C(O)c1cccn1Cc1ccncc1 +503830,O=C(O)c1cccn1Cc1ccncc1,185.07094,[M+H-H2O]+,60.0,test,O=C(O)c1cccn1Cc1ccncc1 +503831,O=C(O)c1cccn1Cc1ccncc1,185.07094,[M+H-H2O]+,20.0,test,O=C(O)c1cccn1Cc1ccncc1 +503832,O=C(O)c1cccn1Cc1ccncc1,185.07094,[M+H-H2O]+,45.0,test,O=C(O)c1cccn1Cc1ccncc1 +503833,O=C(O)c1cccn1Cc1ccncc1,203.0815,[M+H]+,20.0,test,O=C(O)c1cccn1Cc1ccncc1 +503834,O=C(O)c1cccn1Cc1ccncc1,203.0815,[M+H]+,20.0,test,O=C(O)c1cccn1Cc1ccncc1 +503835,O=C(O)c1cccn1Cc1ccncc1,203.0815,[M+H]+,60.0,test,O=C(O)c1cccn1Cc1ccncc1 +503836,O=C(O)c1cccn1Cc1ccncc1,203.0815,[M+H]+,30.0,test,O=C(O)c1cccn1Cc1ccncc1 +503837,O=C(O)c1cccn1Cc1ccncc1,203.0815,[M+H]+,20.0,test,O=C(O)c1cccn1Cc1ccncc1 +503838,O=C(O)c1cccn1Cc1ccncc1,203.0815,[M+H]+,60.0,test,O=C(O)c1cccn1Cc1ccncc1 +503839,O=C(O)c1cccn1Cc1ccncc1,203.0815,[M+H]+,30.0,test,O=C(O)c1cccn1Cc1ccncc1 +503840,O=C(O)c1cccn1Cc1ccncc1,203.0815,[M+H]+,20.0,test,O=C(O)c1cccn1Cc1ccncc1 +503841,O=C(O)c1cccn1Cc1ccncc1,220.10805,[M+NH4]+,20.0,test,O=C(O)c1cccn1Cc1ccncc1 +503842,O=C(O)c1cccn1Cc1ccncc1,220.10805,[M+NH4]+,20.0,test,O=C(O)c1cccn1Cc1ccncc1 +503843,O=C(O)c1cccn1Cc1ccncc1,220.10805,[M+NH4]+,60.0,test,O=C(O)c1cccn1Cc1ccncc1 +503844,O=C(O)c1cccn1Cc1ccncc1,220.10805,[M+NH4]+,30.0,test,O=C(O)c1cccn1Cc1ccncc1 +503845,O=C(O)c1cccn1Cc1ccncc1,220.10805,[M+NH4]+,20.0,test,O=C(O)c1cccn1Cc1ccncc1 +503846,Cc1nn(-c2ccccc2)cc1C(=O)O,203.0815,[M+H]+,20.0,test,Cc1nn(-c2ccccc2)cc1C(=O)O +503847,Cc1nn(-c2ccccc2)cc1C(=O)O,203.0815,[M+H]+,20.0,test,Cc1nn(-c2ccccc2)cc1C(=O)O +503848,Cc1nn(-c2ccccc2)cc1C(=O)O,203.0815,[M+H]+,60.0,test,Cc1nn(-c2ccccc2)cc1C(=O)O +503849,Cc1nn(-c2ccccc2)cc1C(=O)O,203.0815,[M+H]+,20.0,test,Cc1nn(-c2ccccc2)cc1C(=O)O +503850,Cc1nn(-c2ccccc2)cc1C(=O)O,203.0815,[M+H]+,45.0,test,Cc1nn(-c2ccccc2)cc1C(=O)O +503851,Cc1nn(-c2ccccc2)cc1C(=O)O,203.0815,[M+H]+,60.0,test,Cc1nn(-c2ccccc2)cc1C(=O)O +503852,Cc1nn(-c2ccccc2)cc1C(=O)O,203.0815,[M+H]+,20.0,test,Cc1nn(-c2ccccc2)cc1C(=O)O +503853,Cc1nn(-c2ccccc2)cc1C(=O)O,203.0815,[M+H]+,45.0,test,Cc1nn(-c2ccccc2)cc1C(=O)O +503854,O=C(O)Cc1nn(-c2ccccc2)cc1,203.0815,[M+H]+,20.0,test,O=C(O)Cc1ccn(-c2ccccc2)n1 +503855,O=C(O)Cc1nn(-c2ccccc2)cc1,203.0815,[M+H]+,20.0,test,O=C(O)Cc1ccn(-c2ccccc2)n1 +503856,O=C(O)Cc1nn(-c2ccccc2)cc1,203.0815,[M+H]+,60.0,test,O=C(O)Cc1ccn(-c2ccccc2)n1 +503857,O=C(O)Cc1nn(-c2ccccc2)cc1,203.0815,[M+H]+,30.0,test,O=C(O)Cc1ccn(-c2ccccc2)n1 +503858,O=C(O)Cc1nn(-c2ccccc2)cc1,203.0815,[M+H]+,20.0,test,O=C(O)Cc1ccn(-c2ccccc2)n1 +503859,O=C(O)Cc1nn(-c2ccccc2)cc1,203.0815,[M+H]+,60.0,test,O=C(O)Cc1ccn(-c2ccccc2)n1 +503860,O=C(O)Cc1nn(-c2ccccc2)cc1,203.0815,[M+H]+,30.0,test,O=C(O)Cc1ccn(-c2ccccc2)n1 +503861,O=C(O)Cc1nn(-c2ccccc2)cc1,203.0815,[M+H]+,20.0,test,O=C(O)Cc1ccn(-c2ccccc2)n1 +503862,O=C(O)Cc1ccc(-n2cccn2)cc1,203.0815,[M+H]+,20.0,test,O=C(O)Cc1ccc(-n2cccn2)cc1 +503863,O=C(O)Cc1ccc(-n2cccn2)cc1,203.0815,[M+H]+,20.0,test,O=C(O)Cc1ccc(-n2cccn2)cc1 +503864,O=C(O)Cc1ccc(-n2cccn2)cc1,203.0815,[M+H]+,60.0,test,O=C(O)Cc1ccc(-n2cccn2)cc1 +503865,O=C(O)Cc1ccc(-n2cccn2)cc1,203.0815,[M+H]+,20.0,test,O=C(O)Cc1ccc(-n2cccn2)cc1 +503866,O=C(O)Cc1ccc(-n2cccn2)cc1,203.0815,[M+H]+,45.0,test,O=C(O)Cc1ccc(-n2cccn2)cc1 +503867,O=C(O)Cc1ccc(-n2cccn2)cc1,203.0815,[M+H]+,60.0,test,O=C(O)Cc1ccc(-n2cccn2)cc1 +503868,O=C(O)Cc1ccc(-n2cccn2)cc1,203.0815,[M+H]+,20.0,test,O=C(O)Cc1ccc(-n2cccn2)cc1 +503869,O=C(O)Cc1ccc(-n2cccn2)cc1,203.0815,[M+H]+,45.0,test,O=C(O)Cc1ccc(-n2cccn2)cc1 +503870,O=C(O)Cc1ccc(-n2cccn2)cc1,220.10805,[M+NH4]+,20.0,test,O=C(O)Cc1ccc(-n2cccn2)cc1 +503871,O=C(O)Cc1ccc(-n2cccn2)cc1,220.10805,[M+NH4]+,20.0,test,O=C(O)Cc1ccc(-n2cccn2)cc1 +503872,O=C(O)Cc1ccc(-n2cccn2)cc1,220.10805,[M+NH4]+,60.0,test,O=C(O)Cc1ccc(-n2cccn2)cc1 +503873,O=C(O)Cc1ccc(-n2cccn2)cc1,220.10805,[M+NH4]+,30.0,test,O=C(O)Cc1ccc(-n2cccn2)cc1 +503874,O=C(O)Cc1ccc(-n2cccn2)cc1,220.10805,[M+NH4]+,20.0,test,O=C(O)Cc1ccc(-n2cccn2)cc1 +503875,O=C(O)Cc1c(-c2ccccc2)[nH]nc1,203.0815,[M+H]+,20.0,test,O=C(O)Cc1cn[nH]c1-c1ccccc1 +503876,O=C(O)Cc1c(-c2ccccc2)[nH]nc1,203.0815,[M+H]+,20.0,test,O=C(O)Cc1cn[nH]c1-c1ccccc1 +503877,O=C(O)Cc1c(-c2ccccc2)[nH]nc1,203.0815,[M+H]+,30.0,test,O=C(O)Cc1cn[nH]c1-c1ccccc1 +503878,O=C(O)Cc1c(-c2ccccc2)[nH]nc1,203.0815,[M+H]+,60.0,test,O=C(O)Cc1cn[nH]c1-c1ccccc1 +503879,O=C(O)Cc1c(-c2ccccc2)[nH]nc1,203.0815,[M+H]+,20.0,test,O=C(O)Cc1cn[nH]c1-c1ccccc1 +503880,O=C(O)Cc1c(-c2ccccc2)[nH]nc1,203.0815,[M+H]+,45.0,test,O=C(O)Cc1cn[nH]c1-c1ccccc1 +503881,O=C(O)Cc1c(-c2ccccc2)[nH]nc1,203.0815,[M+H]+,30.0,test,O=C(O)Cc1cn[nH]c1-c1ccccc1 +503882,O=C(O)Cc1c(-c2ccccc2)[nH]nc1,203.0815,[M+H]+,60.0,test,O=C(O)Cc1cn[nH]c1-c1ccccc1 +503883,O=C(O)Cc1c(-c2ccccc2)[nH]nc1,203.0815,[M+H]+,20.0,test,O=C(O)Cc1cn[nH]c1-c1ccccc1 +503884,Cc1nn(-c2cccc(C(=O)O)c2)cc1,203.0815,[M+H]+,20.0,test,Cc1ccn(-c2cccc(C(=O)O)c2)n1 +503885,Cc1nn(-c2cccc(C(=O)O)c2)cc1,203.0815,[M+H]+,20.0,test,Cc1ccn(-c2cccc(C(=O)O)c2)n1 +503886,Cc1nn(-c2cccc(C(=O)O)c2)cc1,203.0815,[M+H]+,60.0,test,Cc1ccn(-c2cccc(C(=O)O)c2)n1 +503887,Cc1nn(-c2cccc(C(=O)O)c2)cc1,203.0815,[M+H]+,20.0,test,Cc1ccn(-c2cccc(C(=O)O)c2)n1 +503888,Cc1nn(-c2cccc(C(=O)O)c2)cc1,203.0815,[M+H]+,45.0,test,Cc1ccn(-c2cccc(C(=O)O)c2)n1 +503889,Cc1nn(-c2cccc(C(=O)O)c2)cc1,203.0815,[M+H]+,60.0,test,Cc1ccn(-c2cccc(C(=O)O)c2)n1 +503890,Cc1nn(-c2cccc(C(=O)O)c2)cc1,203.0815,[M+H]+,20.0,test,Cc1ccn(-c2cccc(C(=O)O)c2)n1 +503891,Cc1nn(-c2cccc(C(=O)O)c2)cc1,203.0815,[M+H]+,45.0,test,Cc1ccn(-c2cccc(C(=O)O)c2)n1 +503892,O=C(O)C(c1ccccc1)n1cccn1,203.0815,[M+H]+,20.0,test,O=C(O)C(c1ccccc1)n1cccn1 +503893,O=C(O)C(c1ccccc1)n1cccn1,203.0815,[M+H]+,20.0,test,O=C(O)C(c1ccccc1)n1cccn1 +503894,O=C(O)C(c1ccccc1)n1cccn1,203.0815,[M+H]+,60.0,test,O=C(O)C(c1ccccc1)n1cccn1 +503895,O=C(O)C(c1ccccc1)n1cccn1,203.0815,[M+H]+,30.0,test,O=C(O)C(c1ccccc1)n1cccn1 +503896,O=C(O)C(c1ccccc1)n1cccn1,203.0815,[M+H]+,20.0,test,O=C(O)C(c1ccccc1)n1cccn1 +503897,O=C(O)C(c1ccccc1)n1cccn1,203.0815,[M+H]+,60.0,test,O=C(O)C(c1ccccc1)n1cccn1 +503898,O=C(O)C(c1ccccc1)n1cccn1,203.0815,[M+H]+,30.0,test,O=C(O)C(c1ccccc1)n1cccn1 +503899,O=C(O)C(c1ccccc1)n1cccn1,203.0815,[M+H]+,20.0,test,O=C(O)C(c1ccccc1)n1cccn1 +503900,O=C(O)c1cccn1Cc1ccccn1,185.07094,[M+H-H2O]+,20.0,test,O=C(O)c1cccn1Cc1ccccn1 +503901,O=C(O)c1cccn1Cc1ccccn1,185.07094,[M+H-H2O]+,20.0,test,O=C(O)c1cccn1Cc1ccccn1 +503902,O=C(O)c1cccn1Cc1ccccn1,185.07094,[M+H-H2O]+,60.0,test,O=C(O)c1cccn1Cc1ccccn1 +503903,O=C(O)c1cccn1Cc1ccccn1,185.07094,[M+H-H2O]+,20.0,test,O=C(O)c1cccn1Cc1ccccn1 +503904,O=C(O)c1cccn1Cc1ccccn1,185.07094,[M+H-H2O]+,45.0,test,O=C(O)c1cccn1Cc1ccccn1 +503905,O=C(O)c1cccn1Cc1ccccn1,185.07094,[M+H-H2O]+,60.0,test,O=C(O)c1cccn1Cc1ccccn1 +503906,O=C(O)c1cccn1Cc1ccccn1,185.07094,[M+H-H2O]+,20.0,test,O=C(O)c1cccn1Cc1ccccn1 +503907,O=C(O)c1cccn1Cc1ccccn1,185.07094,[M+H-H2O]+,45.0,test,O=C(O)c1cccn1Cc1ccccn1 +503908,O=C(O)c1cccn1Cc1ccccn1,203.0815,[M+H]+,20.0,test,O=C(O)c1cccn1Cc1ccccn1 +503909,O=C(O)c1cccn1Cc1ccccn1,203.0815,[M+H]+,20.0,test,O=C(O)c1cccn1Cc1ccccn1 +503910,O=C(O)c1cccn1Cc1ccccn1,203.0815,[M+H]+,60.0,test,O=C(O)c1cccn1Cc1ccccn1 +503911,O=C(O)c1cccn1Cc1ccccn1,203.0815,[M+H]+,15.0,test,O=C(O)c1cccn1Cc1ccccn1 +503912,O=C(O)c1cccn1Cc1ccccn1,203.0815,[M+H]+,20.0,test,O=C(O)c1cccn1Cc1ccccn1 +503913,O=C(O)c1cccn1Cc1ccccn1,203.0815,[M+H]+,60.0,test,O=C(O)c1cccn1Cc1ccccn1 +503914,O=C(O)c1cccn1Cc1ccccn1,203.0815,[M+H]+,15.0,test,O=C(O)c1cccn1Cc1ccccn1 +503915,O=C(O)c1cccn1Cc1ccccn1,203.0815,[M+H]+,20.0,test,O=C(O)c1cccn1Cc1ccccn1 +503916,Cc1c(C(=O)O)ccc(-n2ccnc2)c1,203.0815,[M+H]+,20.0,test,Cc1cc(-n2ccnc2)ccc1C(=O)O +503917,Cc1c(C(=O)O)ccc(-n2ccnc2)c1,203.0815,[M+H]+,20.0,test,Cc1cc(-n2ccnc2)ccc1C(=O)O +503918,Cc1c(C(=O)O)ccc(-n2ccnc2)c1,203.0815,[M+H]+,60.0,test,Cc1cc(-n2ccnc2)ccc1C(=O)O +503919,Cc1c(C(=O)O)ccc(-n2ccnc2)c1,203.0815,[M+H]+,20.0,test,Cc1cc(-n2ccnc2)ccc1C(=O)O +503920,Cc1c(C(=O)O)ccc(-n2ccnc2)c1,203.0815,[M+H]+,45.0,test,Cc1cc(-n2ccnc2)ccc1C(=O)O +503921,Cc1c(C(=O)O)ccc(-n2ccnc2)c1,203.0815,[M+H]+,60.0,test,Cc1cc(-n2ccnc2)ccc1C(=O)O +503922,Cc1c(C(=O)O)ccc(-n2ccnc2)c1,203.0815,[M+H]+,20.0,test,Cc1cc(-n2ccnc2)ccc1C(=O)O +503923,Cc1c(C(=O)O)ccc(-n2ccnc2)c1,203.0815,[M+H]+,45.0,test,Cc1cc(-n2ccnc2)ccc1C(=O)O +503924,Cc1ccnn1-c1ccc(C(=O)O)cc1,203.0815,[M+H]+,20.0,test,Cc1ccnn1-c1ccc(C(=O)O)cc1 +503925,Cc1ccnn1-c1ccc(C(=O)O)cc1,203.0815,[M+H]+,20.0,test,Cc1ccnn1-c1ccc(C(=O)O)cc1 +503926,Cc1ccnn1-c1ccc(C(=O)O)cc1,203.0815,[M+H]+,60.0,test,Cc1ccnn1-c1ccc(C(=O)O)cc1 +503927,Cc1ccnn1-c1ccc(C(=O)O)cc1,203.0815,[M+H]+,20.0,test,Cc1ccnn1-c1ccc(C(=O)O)cc1 +503928,Cc1ccnn1-c1ccc(C(=O)O)cc1,203.0815,[M+H]+,45.0,test,Cc1ccnn1-c1ccc(C(=O)O)cc1 +503929,Cc1ccnn1-c1ccc(C(=O)O)cc1,203.0815,[M+H]+,60.0,test,Cc1ccnn1-c1ccc(C(=O)O)cc1 +503930,Cc1ccnn1-c1ccc(C(=O)O)cc1,203.0815,[M+H]+,20.0,test,Cc1ccnn1-c1ccc(C(=O)O)cc1 +503931,Cc1ccnn1-c1ccc(C(=O)O)cc1,203.0815,[M+H]+,45.0,test,Cc1ccnn1-c1ccc(C(=O)O)cc1 +503932,O=C(O)Cn1cncc1-c1ccccc1,203.0815,[M+H]+,20.0,test,O=C(O)Cn1cncc1-c1ccccc1 +503933,O=C(O)Cn1cncc1-c1ccccc1,203.0815,[M+H]+,20.0,test,O=C(O)Cn1cncc1-c1ccccc1 +503934,O=C(O)Cn1cncc1-c1ccccc1,203.0815,[M+H]+,60.0,test,O=C(O)Cn1cncc1-c1ccccc1 +503935,O=C(O)Cn1cncc1-c1ccccc1,203.0815,[M+H]+,20.0,test,O=C(O)Cn1cncc1-c1ccccc1 +503936,O=C(O)Cn1cncc1-c1ccccc1,203.0815,[M+H]+,45.0,test,O=C(O)Cn1cncc1-c1ccccc1 +503937,O=C(O)Cn1cncc1-c1ccccc1,203.0815,[M+H]+,60.0,test,O=C(O)Cn1cncc1-c1ccccc1 +503938,O=C(O)Cn1cncc1-c1ccccc1,203.0815,[M+H]+,20.0,test,O=C(O)Cn1cncc1-c1ccccc1 +503939,O=C(O)Cn1cncc1-c1ccccc1,203.0815,[M+H]+,45.0,test,O=C(O)Cn1cncc1-c1ccccc1 +503940,Cc1cn(-c2ccc(C(=O)O)cc2)nc1,203.0815,[M+H]+,20.0,test,Cc1cnn(-c2ccc(C(=O)O)cc2)c1 +503941,Cc1cn(-c2ccc(C(=O)O)cc2)nc1,203.0815,[M+H]+,20.0,test,Cc1cnn(-c2ccc(C(=O)O)cc2)c1 +503942,Cc1cn(-c2ccc(C(=O)O)cc2)nc1,203.0815,[M+H]+,60.0,test,Cc1cnn(-c2ccc(C(=O)O)cc2)c1 +503943,Cc1cn(-c2ccc(C(=O)O)cc2)nc1,203.0815,[M+H]+,20.0,test,Cc1cnn(-c2ccc(C(=O)O)cc2)c1 +503944,Cc1cn(-c2ccc(C(=O)O)cc2)nc1,203.0815,[M+H]+,45.0,test,Cc1cnn(-c2ccc(C(=O)O)cc2)c1 +503945,Cc1cn(-c2ccc(C(=O)O)cc2)nc1,203.0815,[M+H]+,60.0,test,Cc1cnn(-c2ccc(C(=O)O)cc2)c1 +503946,Cc1cn(-c2ccc(C(=O)O)cc2)nc1,203.0815,[M+H]+,20.0,test,Cc1cnn(-c2ccc(C(=O)O)cc2)c1 +503947,Cc1cn(-c2ccc(C(=O)O)cc2)nc1,203.0815,[M+H]+,45.0,test,Cc1cnn(-c2ccc(C(=O)O)cc2)c1 +503948,Cc1cn(-c2ccc(C(=O)O)cc2)nc1,220.10805,[M+NH4]+,20.0,test,Cc1cnn(-c2ccc(C(=O)O)cc2)c1 +503949,Cc1cn(-c2ccc(C(=O)O)cc2)nc1,220.10805,[M+NH4]+,20.0,test,Cc1cnn(-c2ccc(C(=O)O)cc2)c1 +503950,Cc1cn(-c2ccc(C(=O)O)cc2)nc1,220.10805,[M+NH4]+,60.0,test,Cc1cnn(-c2ccc(C(=O)O)cc2)c1 +503951,Cc1cn(-c2ccc(C(=O)O)cc2)nc1,220.10805,[M+NH4]+,30.0,test,Cc1cnn(-c2ccc(C(=O)O)cc2)c1 +503952,Cc1cn(-c2ccc(C(=O)O)cc2)nc1,220.10805,[M+NH4]+,20.0,test,Cc1cnn(-c2ccc(C(=O)O)cc2)c1 +503953,Cn1nc(C(=O)O)cc1-c1ccccc1,185.07094,[M+H-H2O]+,20.0,test,Cn1nc(C(=O)O)cc1-c1ccccc1 +503954,Cn1nc(C(=O)O)cc1-c1ccccc1,185.07094,[M+H-H2O]+,20.0,test,Cn1nc(C(=O)O)cc1-c1ccccc1 +503955,Cn1nc(C(=O)O)cc1-c1ccccc1,185.07094,[M+H-H2O]+,60.0,test,Cn1nc(C(=O)O)cc1-c1ccccc1 +503956,Cn1nc(C(=O)O)cc1-c1ccccc1,185.07094,[M+H-H2O]+,20.0,test,Cn1nc(C(=O)O)cc1-c1ccccc1 +503957,Cn1nc(C(=O)O)cc1-c1ccccc1,185.07094,[M+H-H2O]+,45.0,test,Cn1nc(C(=O)O)cc1-c1ccccc1 +503958,Cn1nc(C(=O)O)cc1-c1ccccc1,203.0815,[M+H]+,20.0,test,Cn1nc(C(=O)O)cc1-c1ccccc1 +503959,Cn1nc(C(=O)O)cc1-c1ccccc1,203.0815,[M+H]+,20.0,test,Cn1nc(C(=O)O)cc1-c1ccccc1 +503960,Cn1nc(C(=O)O)cc1-c1ccccc1,203.0815,[M+H]+,60.0,test,Cn1nc(C(=O)O)cc1-c1ccccc1 +503961,Cn1nc(C(=O)O)cc1-c1ccccc1,203.0815,[M+H]+,20.0,test,Cn1nc(C(=O)O)cc1-c1ccccc1 +503962,Cn1nc(C(=O)O)cc1-c1ccccc1,203.0815,[M+H]+,60.0,test,Cn1nc(C(=O)O)cc1-c1ccccc1 +503963,Cn1nc(C(=O)O)cc1-c1ccccc1,203.0815,[M+H]+,20.0,test,Cn1nc(C(=O)O)cc1-c1ccccc1 +503964,Cc1c(C)nc2cc(C(=O)O)ccc2n1,203.0815,[M+H]+,20.0,test,Cc1nc2ccc(C(=O)O)cc2nc1C +503965,Cc1c(C)nc2cc(C(=O)O)ccc2n1,203.0815,[M+H]+,20.0,test,Cc1nc2ccc(C(=O)O)cc2nc1C +503966,Cc1c(C)nc2cc(C(=O)O)ccc2n1,203.0815,[M+H]+,30.0,test,Cc1nc2ccc(C(=O)O)cc2nc1C +503967,Cc1c(C)nc2cc(C(=O)O)ccc2n1,203.0815,[M+H]+,60.0,test,Cc1nc2ccc(C(=O)O)cc2nc1C +503968,Cc1c(C)nc2cc(C(=O)O)ccc2n1,203.0815,[M+H]+,15.0,test,Cc1nc2ccc(C(=O)O)cc2nc1C +503969,Cc1c(C)nc2cc(C(=O)O)ccc2n1,203.0815,[M+H]+,20.0,test,Cc1nc2ccc(C(=O)O)cc2nc1C +503970,Cc1c(C)nc2cc(C(=O)O)ccc2n1,203.0815,[M+H]+,60.0,test,Cc1nc2ccc(C(=O)O)cc2nc1C +503971,Cc1c(C)nc2cc(C(=O)O)ccc2n1,203.0815,[M+H]+,20.0,test,Cc1nc2ccc(C(=O)O)cc2nc1C +503972,Cc1c(C)nc2cc(C(=O)O)ccc2n1,220.10805,[M+NH4]+,20.0,test,Cc1nc2ccc(C(=O)O)cc2nc1C +503973,Cc1c(C)nc2cc(C(=O)O)ccc2n1,220.10805,[M+NH4]+,20.0,test,Cc1nc2ccc(C(=O)O)cc2nc1C +503974,Cc1c(C)nc2cc(C(=O)O)ccc2n1,220.10805,[M+NH4]+,60.0,test,Cc1nc2ccc(C(=O)O)cc2nc1C +503975,Cc1c(C)nc2cc(C(=O)O)ccc2n1,220.10805,[M+NH4]+,30.0,test,Cc1nc2ccc(C(=O)O)cc2nc1C +503976,Cc1c(C)nc2cc(C(=O)O)ccc2n1,220.10805,[M+NH4]+,20.0,test,Cc1nc2ccc(C(=O)O)cc2nc1C +503977,Cc1c(C)nc2cc(C(=O)O)ccc2n1,220.10805,[M+NH4]+,60.0,test,Cc1nc2ccc(C(=O)O)cc2nc1C +503978,Cc1c(C)nc2cc(C(=O)O)ccc2n1,220.10805,[M+NH4]+,30.0,test,Cc1nc2ccc(C(=O)O)cc2nc1C +503979,Cc1c(C)nc2cc(C(=O)O)ccc2n1,220.10805,[M+NH4]+,20.0,test,Cc1nc2ccc(C(=O)O)cc2nc1C +503980,Cc1cc(Oc2c[nH]c(=O)nc2)ccc1,203.0815,[M+H]+,20.0,test,Cc1cccc(Oc2cnc(=O)[nH]c2)c1 +503981,Cc1cc(Oc2c[nH]c(=O)nc2)ccc1,203.0815,[M+H]+,20.0,test,Cc1cccc(Oc2cnc(=O)[nH]c2)c1 +503982,Cc1cc(Oc2c[nH]c(=O)nc2)ccc1,203.0815,[M+H]+,60.0,test,Cc1cccc(Oc2cnc(=O)[nH]c2)c1 +503983,Cc1cc(Oc2c[nH]c(=O)nc2)ccc1,203.0815,[M+H]+,20.0,test,Cc1cccc(Oc2cnc(=O)[nH]c2)c1 +503984,Cc1cc(Oc2c[nH]c(=O)nc2)ccc1,203.0815,[M+H]+,45.0,test,Cc1cccc(Oc2cnc(=O)[nH]c2)c1 +503985,O=c1c2ccccc2nc2C(O)CCn21,185.07094,[M+H-H2O]+,20.0,test,O=c1c2ccccc2nc2n1CCC2O +503986,O=c1c2ccccc2nc2C(O)CCn21,185.07094,[M+H-H2O]+,20.0,test,O=c1c2ccccc2nc2n1CCC2O +503987,O=c1c2ccccc2nc2C(O)CCn21,185.07094,[M+H-H2O]+,60.0,test,O=c1c2ccccc2nc2n1CCC2O +503988,O=c1c2ccccc2nc2C(O)CCn21,185.07094,[M+H-H2O]+,20.0,test,O=c1c2ccccc2nc2n1CCC2O +503989,O=c1c2ccccc2nc2C(O)CCn21,185.07094,[M+H-H2O]+,45.0,test,O=c1c2ccccc2nc2n1CCC2O +503990,O=c1c2ccccc2nc2C(O)CCn21,203.0815,[M+H]+,20.0,test,O=c1c2ccccc2nc2n1CCC2O +503991,O=c1c2ccccc2nc2C(O)CCn21,203.0815,[M+H]+,20.0,test,O=c1c2ccccc2nc2n1CCC2O +503992,O=c1c2ccccc2nc2C(O)CCn21,203.0815,[M+H]+,60.0,test,O=c1c2ccccc2nc2n1CCC2O +503993,O=c1c2ccccc2nc2C(O)CCn21,203.0815,[M+H]+,20.0,test,O=c1c2ccccc2nc2n1CCC2O +503994,O=c1c2ccccc2nc2C(O)CCn21,203.0815,[M+H]+,45.0,test,O=c1c2ccccc2nc2n1CCC2O +503995,O=c1c2ccccc2nc2C(O)CCn21,203.0815,[M+H]+,60.0,test,O=c1c2ccccc2nc2n1CCC2O +503996,O=c1c2ccccc2nc2C(O)CCn21,203.0815,[M+H]+,20.0,test,O=c1c2ccccc2nc2n1CCC2O +503997,O=c1c2ccccc2nc2C(O)CCn21,203.0815,[M+H]+,45.0,test,O=c1c2ccccc2nc2n1CCC2O +503998,O=c1c2ccccc2nc2n1CC[C@@H]2O,185.07094,[M+H-H2O]+,20.0,test,O=c1c2ccccc2nc2n1CC[C@@H]2O +503999,O=c1c2ccccc2nc2n1CC[C@@H]2O,185.07094,[M+H-H2O]+,20.0,test,O=c1c2ccccc2nc2n1CC[C@@H]2O +504000,O=c1c2ccccc2nc2n1CC[C@@H]2O,185.07094,[M+H-H2O]+,60.0,test,O=c1c2ccccc2nc2n1CC[C@@H]2O +504001,O=c1c2ccccc2nc2n1CC[C@@H]2O,185.07094,[M+H-H2O]+,20.0,test,O=c1c2ccccc2nc2n1CC[C@@H]2O +504002,O=c1c2ccccc2nc2n1CC[C@@H]2O,185.07094,[M+H-H2O]+,60.0,test,O=c1c2ccccc2nc2n1CC[C@@H]2O +504003,O=c1c2ccccc2nc2n1CC[C@@H]2O,203.0815,[M+H]+,20.0,test,O=c1c2ccccc2nc2n1CC[C@@H]2O +504004,O=c1c2ccccc2nc2n1CC[C@@H]2O,203.0815,[M+H]+,20.0,test,O=c1c2ccccc2nc2n1CC[C@@H]2O +504005,O=c1c2ccccc2nc2n1CC[C@@H]2O,203.0815,[M+H]+,45.0,test,O=c1c2ccccc2nc2n1CC[C@@H]2O +504006,O=c1c2ccccc2nc2n1CC[C@@H]2O,203.0815,[M+H]+,60.0,test,O=c1c2ccccc2nc2n1CC[C@@H]2O +504007,O=c1c2ccccc2nc2n1CC[C@@H]2O,203.0815,[M+H]+,20.0,test,O=c1c2ccccc2nc2n1CC[C@@H]2O +504008,O=c1c2ccccc2nc2n1CC[C@@H]2O,203.0815,[M+H]+,45.0,test,O=c1c2ccccc2nc2n1CC[C@@H]2O +504009,O=c1c2ccccc2nc2n1CC[C@@H]2O,203.0815,[M+H]+,20.0,test,O=c1c2ccccc2nc2n1CC[C@@H]2O +504010,O=c1c2ccccc2nc2n1CC[C@@H]2O,203.0815,[M+H]+,60.0,test,O=c1c2ccccc2nc2n1CC[C@@H]2O +504011,Cc1cc(Sc2nnc(C)s2)nc(Sc2nnc(C)s2)n1,354.99225,[M+H]+,20.0,test,Cc1cc(Sc2nnc(C)s2)nc(Sc2nnc(C)s2)n1 +504012,Cc1cc(Sc2nnc(C)s2)nc(Sc2nnc(C)s2)n1,354.99225,[M+H]+,20.0,test,Cc1cc(Sc2nnc(C)s2)nc(Sc2nnc(C)s2)n1 +504013,Cc1cc(Sc2nnc(C)s2)nc(Sc2nnc(C)s2)n1,354.99225,[M+H]+,60.0,test,Cc1cc(Sc2nnc(C)s2)nc(Sc2nnc(C)s2)n1 +504014,Cc1cc(Sc2nnc(C)s2)nc(Sc2nnc(C)s2)n1,354.99225,[M+H]+,30.0,test,Cc1cc(Sc2nnc(C)s2)nc(Sc2nnc(C)s2)n1 +504015,Cc1cc(Sc2nnc(C)s2)nc(Sc2nnc(C)s2)n1,354.99225,[M+H]+,20.0,test,Cc1cc(Sc2nnc(C)s2)nc(Sc2nnc(C)s2)n1 +504016,COc1c2oc(C(=O)O)c(C)c2ccc1,205.05063,[M-H]-,20.0,test,COc1cccc2c(C)c(C(=O)O)oc12 +504017,COc1c2oc(C(=O)O)c(C)c2ccc1,205.05063,[M-H]-,20.0,test,COc1cccc2c(C)c(C(=O)O)oc12 +504018,COc1c2oc(C(=O)O)c(C)c2ccc1,205.05063,[M-H]-,60.0,test,COc1cccc2c(C)c(C(=O)O)oc12 +504019,COc1c2oc(C(=O)O)c(C)c2ccc1,205.05063,[M-H]-,15.0,test,COc1cccc2c(C)c(C(=O)O)oc12 +504020,COc1c2oc(C(=O)O)c(C)c2ccc1,205.05063,[M-H]-,20.0,test,COc1cccc2c(C)c(C(=O)O)oc12 +504021,COc1c(OC)cc2oc(=O)ccc2c1,207.06518,[M+H]+,20.0,test,COc1cc2ccc(=O)oc2cc1OC +504022,COc1c(OC)cc2oc(=O)ccc2c1,207.06518,[M+H]+,20.0,test,COc1cc2ccc(=O)oc2cc1OC +504023,COc1c(OC)cc2oc(=O)ccc2c1,207.06518,[M+H]+,60.0,test,COc1cc2ccc(=O)oc2cc1OC +504024,COc1c(OC)cc2oc(=O)ccc2c1,207.06518,[M+H]+,20.0,test,COc1cc2ccc(=O)oc2cc1OC +504025,COc1c(OC)cc2oc(=O)ccc2c1,207.06518,[M+H]+,45.0,test,COc1cc2ccc(=O)oc2cc1OC +504026,Cc1c2cc(CO)oc(=O)c2cc(O)c1,205.05063,[M-H]-,20.0,test,Cc1cc(O)cc2c(=O)oc(CO)cc12 +504027,Cc1c2cc(CO)oc(=O)c2cc(O)c1,205.05063,[M-H]-,20.0,test,Cc1cc(O)cc2c(=O)oc(CO)cc12 +504028,Cc1c2cc(CO)oc(=O)c2cc(O)c1,205.05063,[M-H]-,60.0,test,Cc1cc(O)cc2c(=O)oc(CO)cc12 +504029,Cc1c2cc(CO)oc(=O)c2cc(O)c1,205.05063,[M-H]-,20.0,test,Cc1cc(O)cc2c(=O)oc(CO)cc12 +504030,Cc1c2cc(CO)oc(=O)c2cc(O)c1,205.05063,[M-H]-,45.0,test,Cc1cc(O)cc2c(=O)oc(CO)cc12 +504031,Cc1c2cc(CO)oc(=O)c2cc(O)c1,207.06518,[M+H]+,20.0,test,Cc1cc(O)cc2c(=O)oc(CO)cc12 +504032,Cc1c2cc(CO)oc(=O)c2cc(O)c1,207.06518,[M+H]+,20.0,test,Cc1cc(O)cc2c(=O)oc(CO)cc12 +504033,Cc1c2cc(CO)oc(=O)c2cc(O)c1,207.06518,[M+H]+,60.0,test,Cc1cc(O)cc2c(=O)oc(CO)cc12 +504034,Cc1c2cc(CO)oc(=O)c2cc(O)c1,207.06518,[M+H]+,20.0,test,Cc1cc(O)cc2c(=O)oc(CO)cc12 +504035,Cc1c2cc(CO)oc(=O)c2cc(O)c1,207.06518,[M+H]+,45.0,test,Cc1cc(O)cc2c(=O)oc(CO)cc12 +504036,Cc1c2cc(CO)oc(=O)c2cc(O)c1,207.06518,[M+H]+,60.0,test,Cc1cc(O)cc2c(=O)oc(CO)cc12 +504037,Cc1c2cc(CO)oc(=O)c2cc(O)c1,207.06518,[M+H]+,20.0,test,Cc1cc(O)cc2c(=O)oc(CO)cc12 +504038,Cc1c2cc(CO)oc(=O)c2cc(O)c1,207.06518,[M+H]+,45.0,test,Cc1cc(O)cc2c(=O)oc(CO)cc12 +504039,COc1ccc2ccc(=O)oc2c1OC,207.06518,[M+H]+,20.0,test,COc1ccc2ccc(=O)oc2c1OC +504040,COc1ccc2ccc(=O)oc2c1OC,207.06518,[M+H]+,20.0,test,COc1ccc2ccc(=O)oc2c1OC +504041,COc1ccc2ccc(=O)oc2c1OC,207.06518,[M+H]+,45.0,test,COc1ccc2ccc(=O)oc2c1OC +504042,COc1ccc2ccc(=O)oc2c1OC,207.06518,[M+H]+,60.0,test,COc1ccc2ccc(=O)oc2c1OC +504043,COc1ccc2ccc(=O)oc2c1OC,207.06518,[M+H]+,20.0,test,COc1ccc2ccc(=O)oc2c1OC +504044,COc1ccc2ccc(=O)oc2c1OC,207.06518,[M+H]+,60.0,test,COc1ccc2ccc(=O)oc2c1OC +504045,COc1ccc2ccc(=O)oc2c1OC,207.06518,[M+H]+,45.0,test,COc1ccc2ccc(=O)oc2c1OC +504046,COc1ccc2ccc(=O)oc2c1OC,207.06518,[M+H]+,20.0,test,COc1ccc2ccc(=O)oc2c1OC +504047,COc1cc(OC)c2ccc(=O)oc2c1,207.06518,[M+H]+,20.0,test,COc1cc(OC)c2ccc(=O)oc2c1 +504048,COc1cc(OC)c2ccc(=O)oc2c1,207.06518,[M+H]+,20.0,test,COc1cc(OC)c2ccc(=O)oc2c1 +504049,COc1cc(OC)c2ccc(=O)oc2c1,207.06518,[M+H]+,45.0,test,COc1cc(OC)c2ccc(=O)oc2c1 +504050,COc1cc(OC)c2ccc(=O)oc2c1,207.06518,[M+H]+,60.0,test,COc1cc(OC)c2ccc(=O)oc2c1 +504051,COc1cc(OC)c2ccc(=O)oc2c1,207.06518,[M+H]+,20.0,test,COc1cc(OC)c2ccc(=O)oc2c1 +504052,COc1cc(OC)c2ccc(=O)oc2c1,207.06518,[M+H]+,20.0,test,COc1cc(OC)c2ccc(=O)oc2c1 +504053,COc1cc(OC)c2ccc(=O)oc2c1,207.06518,[M+H]+,45.0,test,COc1cc(OC)c2ccc(=O)oc2c1 +504054,COc1cc(OC)c2ccc(=O)oc2c1,207.06518,[M+H]+,60.0,test,COc1cc(OC)c2ccc(=O)oc2c1 +504055,COc1cc(O)c2c(=O)cc(C)oc2c1,207.06518,[M+H]+,20.0,test,COc1cc(O)c2c(=O)cc(C)oc2c1 +504056,COc1cc(O)c2c(=O)cc(C)oc2c1,207.06518,[M+H]+,20.0,test,COc1cc(O)c2c(=O)cc(C)oc2c1 +504057,COc1cc(O)c2c(=O)cc(C)oc2c1,207.06518,[M+H]+,60.0,test,COc1cc(O)c2c(=O)cc(C)oc2c1 +504058,COc1cc(O)c2c(=O)cc(C)oc2c1,207.06518,[M+H]+,20.0,test,COc1cc(O)c2c(=O)cc(C)oc2c1 +504059,COc1cc(O)c2c(=O)cc(C)oc2c1,207.06518,[M+H]+,20.0,test,COc1cc(O)c2c(=O)cc(C)oc2c1 +504060,COc1cc(O)c2c(=O)cc(C)oc2c1,207.06518,[M+H]+,60.0,test,COc1cc(O)c2c(=O)cc(C)oc2c1 +504061,COc1ccc2c(C)cc(=O)oc2c1O,207.06518,[M+H]+,20.0,test,COc1ccc2c(C)cc(=O)oc2c1O +504062,COc1ccc2c(C)cc(=O)oc2c1O,207.06518,[M+H]+,20.0,test,COc1ccc2c(C)cc(=O)oc2c1O +504063,COc1ccc2c(C)cc(=O)oc2c1O,207.06518,[M+H]+,45.0,test,COc1ccc2c(C)cc(=O)oc2c1O +504064,COc1ccc2c(C)cc(=O)oc2c1O,207.06518,[M+H]+,60.0,test,COc1ccc2c(C)cc(=O)oc2c1O +504065,COc1ccc2c(C)cc(=O)oc2c1O,207.06518,[M+H]+,20.0,test,COc1ccc2c(C)cc(=O)oc2c1O +504066,COc1ccc2c(C)cc(=O)oc2c1O,207.06518,[M+H]+,45.0,test,COc1ccc2c(C)cc(=O)oc2c1O +504067,COc1ccc2c(C)cc(=O)oc2c1O,207.06518,[M+H]+,60.0,test,COc1ccc2c(C)cc(=O)oc2c1O +504068,COc1ccc2c(C)cc(=O)oc2c1O,207.06518,[M+H]+,20.0,test,COc1ccc2c(C)cc(=O)oc2c1O +504069,N[C@@H](Cc1c[nH]c2cc(Br)ccc12)C(=O)O,280.99311,[M-H]-,20.0,test,N[C@@H](Cc1c[nH]c2cc(Br)ccc12)C(=O)O +504070,N[C@@H](Cc1c[nH]c2cc(Br)ccc12)C(=O)O,280.99311,[M-H]-,20.0,test,N[C@@H](Cc1c[nH]c2cc(Br)ccc12)C(=O)O +504071,N[C@@H](Cc1c[nH]c2cc(Br)ccc12)C(=O)O,280.99311,[M-H]-,60.0,test,N[C@@H](Cc1c[nH]c2cc(Br)ccc12)C(=O)O +504072,N[C@@H](Cc1c[nH]c2cc(Br)ccc12)C(=O)O,280.99311,[M-H]-,30.0,test,N[C@@H](Cc1c[nH]c2cc(Br)ccc12)C(=O)O +504073,N[C@@H](Cc1c[nH]c2cc(Br)ccc12)C(=O)O,280.99311,[M-H]-,20.0,test,N[C@@H](Cc1c[nH]c2cc(Br)ccc12)C(=O)O +504074,Cc1cc(S(=O)(=O)Nc2nccs2)c(C)cc1Br,344.93726,[M-H]-,20.0,test,Cc1cc(S(=O)(=O)Nc2nccs2)c(C)cc1Br +504075,Cc1cc(S(=O)(=O)Nc2nccs2)c(C)cc1Br,344.93726,[M-H]-,20.0,test,Cc1cc(S(=O)(=O)Nc2nccs2)c(C)cc1Br +504076,Cc1cc(S(=O)(=O)Nc2nccs2)c(C)cc1Br,344.93726,[M-H]-,30.0,test,Cc1cc(S(=O)(=O)Nc2nccs2)c(C)cc1Br +504077,Cc1cc(S(=O)(=O)Nc2nccs2)c(C)cc1Br,344.93726,[M-H]-,60.0,test,Cc1cc(S(=O)(=O)Nc2nccs2)c(C)cc1Br +504078,Cc1cc(S(=O)(=O)Nc2nccs2)c(C)cc1Br,344.93726,[M-H]-,20.0,test,Cc1cc(S(=O)(=O)Nc2nccs2)c(C)cc1Br +504079,Cc1cc(S(=O)(=O)Nc2nccs2)c(C)cc1Br,344.93726,[M-H]-,45.0,test,Cc1cc(S(=O)(=O)Nc2nccs2)c(C)cc1Br +504080,Cc1cc(S(=O)(=O)Nc2nccs2)c(C)cc1Br,344.93726,[M-H]-,60.0,test,Cc1cc(S(=O)(=O)Nc2nccs2)c(C)cc1Br +504081,Cc1cc(S(=O)(=O)Nc2nccs2)c(C)cc1Br,344.93726,[M-H]-,20.0,test,Cc1cc(S(=O)(=O)Nc2nccs2)c(C)cc1Br +504082,Cc1cc(S(=O)(=O)Nc2nccs2)c(C)cc1Br,346.95181,[M+H]+,20.0,test,Cc1cc(S(=O)(=O)Nc2nccs2)c(C)cc1Br +504083,Cc1cc(S(=O)(=O)Nc2nccs2)c(C)cc1Br,346.95181,[M+H]+,20.0,test,Cc1cc(S(=O)(=O)Nc2nccs2)c(C)cc1Br +504084,Cc1cc(S(=O)(=O)Nc2nccs2)c(C)cc1Br,346.95181,[M+H]+,45.0,test,Cc1cc(S(=O)(=O)Nc2nccs2)c(C)cc1Br +504085,Cc1cc(S(=O)(=O)Nc2nccs2)c(C)cc1Br,346.95181,[M+H]+,60.0,test,Cc1cc(S(=O)(=O)Nc2nccs2)c(C)cc1Br +504086,Cc1cc(S(=O)(=O)Nc2nccs2)c(C)cc1Br,346.95181,[M+H]+,20.0,test,Cc1cc(S(=O)(=O)Nc2nccs2)c(C)cc1Br +504087,CCSc1nc(=O)c(-c2c(N)ccc(Br)c2)n[nH]1,324.97642,[M-H]-,20.0,test,CCSc1nc(=O)c(-c2cc(Br)ccc2N)n[nH]1 +504088,CCSc1nc(=O)c(-c2c(N)ccc(Br)c2)n[nH]1,324.97642,[M-H]-,20.0,test,CCSc1nc(=O)c(-c2cc(Br)ccc2N)n[nH]1 +504089,CCSc1nc(=O)c(-c2c(N)ccc(Br)c2)n[nH]1,324.97642,[M-H]-,60.0,test,CCSc1nc(=O)c(-c2cc(Br)ccc2N)n[nH]1 +504090,CCSc1nc(=O)c(-c2c(N)ccc(Br)c2)n[nH]1,324.97642,[M-H]-,30.0,test,CCSc1nc(=O)c(-c2cc(Br)ccc2N)n[nH]1 +504091,CCSc1nc(=O)c(-c2c(N)ccc(Br)c2)n[nH]1,324.97642,[M-H]-,20.0,test,CCSc1nc(=O)c(-c2cc(Br)ccc2N)n[nH]1 +504092,CCSc1nc(=O)c(-c2c(N)ccc(Br)c2)n[nH]1,326.99097,[M+H]+,20.0,test,CCSc1nc(=O)c(-c2cc(Br)ccc2N)n[nH]1 +504093,CCSc1nc(=O)c(-c2c(N)ccc(Br)c2)n[nH]1,326.99097,[M+H]+,20.0,test,CCSc1nc(=O)c(-c2cc(Br)ccc2N)n[nH]1 +504094,CCSc1nc(=O)c(-c2c(N)ccc(Br)c2)n[nH]1,326.99097,[M+H]+,60.0,test,CCSc1nc(=O)c(-c2cc(Br)ccc2N)n[nH]1 +504095,CCSc1nc(=O)c(-c2c(N)ccc(Br)c2)n[nH]1,326.99097,[M+H]+,30.0,test,CCSc1nc(=O)c(-c2cc(Br)ccc2N)n[nH]1 +504096,CCSc1nc(=O)c(-c2c(N)ccc(Br)c2)n[nH]1,326.99097,[M+H]+,20.0,test,CCSc1nc(=O)c(-c2cc(Br)ccc2N)n[nH]1 +504097,Cn1ccnc1SCC(=O)Nc1ncc(Br)cc1,326.99097,[M+H]+,20.0,test,Cn1ccnc1SCC(=O)Nc1ccc(Br)cn1 +504098,Cn1ccnc1SCC(=O)Nc1ncc(Br)cc1,326.99097,[M+H]+,20.0,test,Cn1ccnc1SCC(=O)Nc1ccc(Br)cn1 +504099,Cn1ccnc1SCC(=O)Nc1ncc(Br)cc1,326.99097,[M+H]+,60.0,test,Cn1ccnc1SCC(=O)Nc1ccc(Br)cn1 +504100,Cn1ccnc1SCC(=O)Nc1ncc(Br)cc1,326.99097,[M+H]+,30.0,test,Cn1ccnc1SCC(=O)Nc1ccc(Br)cn1 +504101,Cn1ccnc1SCC(=O)Nc1ncc(Br)cc1,326.99097,[M+H]+,20.0,test,Cn1ccnc1SCC(=O)Nc1ccc(Br)cn1 +504102,Cc1c(Br)c(C(=O)N/N=C/c2cscc2)nn1C,326.99097,[M+H]+,20.0,test,Cc1c(Br)c(C(=O)N/N=C/c2ccsc2)nn1C +504103,Cc1c(Br)c(C(=O)N/N=C/c2cscc2)nn1C,326.99097,[M+H]+,20.0,test,Cc1c(Br)c(C(=O)N/N=C/c2ccsc2)nn1C +504104,Cc1c(Br)c(C(=O)N/N=C/c2cscc2)nn1C,326.99097,[M+H]+,60.0,test,Cc1c(Br)c(C(=O)N/N=C/c2ccsc2)nn1C +504105,Cc1c(Br)c(C(=O)N/N=C/c2cscc2)nn1C,326.99097,[M+H]+,30.0,test,Cc1c(Br)c(C(=O)N/N=C/c2ccsc2)nn1C +504106,Cc1c(Br)c(C(=O)N/N=C/c2cscc2)nn1C,326.99097,[M+H]+,20.0,test,Cc1c(Br)c(C(=O)N/N=C/c2ccsc2)nn1C +504107,CCSc1nc(=O)c(-c2cc(Br)ccc2N)n[nH]1,324.97642,[M-H]-,20.0,test,CCSc1nc(=O)c(-c2cc(Br)ccc2N)n[nH]1 +504108,CCSc1nc(=O)c(-c2cc(Br)ccc2N)n[nH]1,324.97642,[M-H]-,20.0,test,CCSc1nc(=O)c(-c2cc(Br)ccc2N)n[nH]1 +504109,CCSc1nc(=O)c(-c2cc(Br)ccc2N)n[nH]1,324.97642,[M-H]-,45.0,test,CCSc1nc(=O)c(-c2cc(Br)ccc2N)n[nH]1 +504110,CCSc1nc(=O)c(-c2cc(Br)ccc2N)n[nH]1,324.97642,[M-H]-,60.0,test,CCSc1nc(=O)c(-c2cc(Br)ccc2N)n[nH]1 +504111,CCSc1nc(=O)c(-c2cc(Br)ccc2N)n[nH]1,324.97642,[M-H]-,20.0,test,CCSc1nc(=O)c(-c2cc(Br)ccc2N)n[nH]1 +504112,C/C(=N\NC(=O)c1cc(C)[nH]n1)c1ccc(Br)s1,324.97642,[M-H]-,20.0,test,C/C(=N\NC(=O)c1cc(C)[nH]n1)c1ccc(Br)s1 +504113,C/C(=N\NC(=O)c1cc(C)[nH]n1)c1ccc(Br)s1,324.97642,[M-H]-,20.0,test,C/C(=N\NC(=O)c1cc(C)[nH]n1)c1ccc(Br)s1 +504114,C/C(=N\NC(=O)c1cc(C)[nH]n1)c1ccc(Br)s1,324.97642,[M-H]-,60.0,test,C/C(=N\NC(=O)c1cc(C)[nH]n1)c1ccc(Br)s1 +504115,C/C(=N\NC(=O)c1cc(C)[nH]n1)c1ccc(Br)s1,324.97642,[M-H]-,30.0,test,C/C(=N\NC(=O)c1cc(C)[nH]n1)c1ccc(Br)s1 +504116,C/C(=N\NC(=O)c1cc(C)[nH]n1)c1ccc(Br)s1,324.97642,[M-H]-,20.0,test,C/C(=N\NC(=O)c1cc(C)[nH]n1)c1ccc(Br)s1 +504117,C/C(=N\NC(=O)c1cc(C)[nH]n1)c1ccc(Br)s1,324.97642,[M-H]-,20.0,test,C/C(=N\NC(=O)c1cc(C)[nH]n1)c1ccc(Br)s1 +504118,C/C(=N\NC(=O)c1cc(C)[nH]n1)c1ccc(Br)s1,324.97642,[M-H]-,30.0,test,C/C(=N\NC(=O)c1cc(C)[nH]n1)c1ccc(Br)s1 +504119,C/C(=N\NC(=O)c1cc(C)[nH]n1)c1ccc(Br)s1,324.97642,[M-H]-,60.0,test,C/C(=N\NC(=O)c1cc(C)[nH]n1)c1ccc(Br)s1 +504120,Cc1c(Br)c(C(=O)N/N=C/c2ccsc2)nn1C,326.99097,[M+H]+,30.0,test,Cc1c(Br)c(C(=O)N/N=C/c2ccsc2)nn1C +504121,Cc1c(Br)c(C(=O)N/N=C/c2ccsc2)nn1C,326.99097,[M+H]+,30.0,test,Cc1c(Br)c(C(=O)N/N=C/c2ccsc2)nn1C +504122,Cc1c(Br)c(C(=O)N/N=C/c2ccsc2)nn1C,326.99097,[M+H]+,20.0,test,Cc1c(Br)c(C(=O)N/N=C/c2ccsc2)nn1C +504123,Cc1c(Br)c(C(=O)N/N=C/c2ccsc2)nn1C,326.99097,[M+H]+,60.0,test,Cc1c(Br)c(C(=O)N/N=C/c2ccsc2)nn1C +504124,Cc1c(Br)c(C(=O)N/N=C/c2ccsc2)nn1C,326.99097,[M+H]+,30.0,test,Cc1c(Br)c(C(=O)N/N=C/c2ccsc2)nn1C +504125,Cn1ccnc1SCC(=O)Nc1ccc(Br)cn1,326.99097,[M+H]+,20.0,test,Cn1ccnc1SCC(=O)Nc1ccc(Br)cn1 +504126,Cn1ccnc1SCC(=O)Nc1ccc(Br)cn1,326.99097,[M+H]+,20.0,test,Cn1ccnc1SCC(=O)Nc1ccc(Br)cn1 +504127,Cn1ccnc1SCC(=O)Nc1ccc(Br)cn1,326.99097,[M+H]+,60.0,test,Cn1ccnc1SCC(=O)Nc1ccc(Br)cn1 +504128,Cn1ccnc1SCC(=O)Nc1ccc(Br)cn1,326.99097,[M+H]+,15.0,test,Cn1ccnc1SCC(=O)Nc1ccc(Br)cn1 +504129,Cn1ccnc1SCC(=O)Nc1ccc(Br)cn1,326.99097,[M+H]+,20.0,test,Cn1ccnc1SCC(=O)Nc1ccc(Br)cn1 +504130,Cn1ccnc1SCC(=O)Nc1ccc(Br)cn1,326.99097,[M+H]+,60.0,test,Cn1ccnc1SCC(=O)Nc1ccc(Br)cn1 +504131,Cn1ccnc1SCC(=O)Nc1ccc(Br)cn1,326.99097,[M+H]+,20.0,test,Cn1ccnc1SCC(=O)Nc1ccc(Br)cn1 +504132,Cn1ccnc1SCC(=O)Nc1ccc(Br)cn1,326.99097,[M+H]+,15.0,test,Cn1ccnc1SCC(=O)Nc1ccc(Br)cn1 +504133,CCSc1nc(=O)c(-c2cc(Br)ccc2N)n[nH]1,326.99097,[M+H]+,20.0,test,CCSc1nc(=O)c(-c2cc(Br)ccc2N)n[nH]1 +504134,CCSc1nc(=O)c(-c2cc(Br)ccc2N)n[nH]1,326.99097,[M+H]+,20.0,test,CCSc1nc(=O)c(-c2cc(Br)ccc2N)n[nH]1 +504135,CCSc1nc(=O)c(-c2cc(Br)ccc2N)n[nH]1,326.99097,[M+H]+,60.0,test,CCSc1nc(=O)c(-c2cc(Br)ccc2N)n[nH]1 +504136,CCSc1nc(=O)c(-c2cc(Br)ccc2N)n[nH]1,326.99097,[M+H]+,30.0,test,CCSc1nc(=O)c(-c2cc(Br)ccc2N)n[nH]1 +504137,CCSc1nc(=O)c(-c2cc(Br)ccc2N)n[nH]1,326.99097,[M+H]+,20.0,test,CCSc1nc(=O)c(-c2cc(Br)ccc2N)n[nH]1 +504138,CC(=O)Cn1nc(Br)nc1Sc1ccccc1N,326.99097,[M+H]+,20.0,test,CC(=O)Cn1nc(Br)nc1Sc1ccccc1N +504139,CC(=O)Cn1nc(Br)nc1Sc1ccccc1N,326.99097,[M+H]+,20.0,test,CC(=O)Cn1nc(Br)nc1Sc1ccccc1N +504140,CC(=O)Cn1nc(Br)nc1Sc1ccccc1N,326.99097,[M+H]+,60.0,test,CC(=O)Cn1nc(Br)nc1Sc1ccccc1N +504141,CC(=O)Cn1nc(Br)nc1Sc1ccccc1N,326.99097,[M+H]+,30.0,test,CC(=O)Cn1nc(Br)nc1Sc1ccccc1N +504142,CC(=O)Cn1nc(Br)nc1Sc1ccccc1N,326.99097,[M+H]+,20.0,test,CC(=O)Cn1nc(Br)nc1Sc1ccccc1N +504143,CC(=O)Cn1nc(Br)nc1Sc1ccccc1N,326.99097,[M+H]+,60.0,test,CC(=O)Cn1nc(Br)nc1Sc1ccccc1N +504144,CC(=O)Cn1nc(Br)nc1Sc1ccccc1N,326.99097,[M+H]+,30.0,test,CC(=O)Cn1nc(Br)nc1Sc1ccccc1N +504145,CC(=O)Cn1nc(Br)nc1Sc1ccccc1N,326.99097,[M+H]+,20.0,test,CC(=O)Cn1nc(Br)nc1Sc1ccccc1N +504146,C/C(=N\NC(=O)c1cc(C)[nH]n1)c1ccc(Br)s1,326.99097,[M+H]+,20.0,test,C/C(=N\NC(=O)c1cc(C)[nH]n1)c1ccc(Br)s1 +504147,C/C(=N\NC(=O)c1cc(C)[nH]n1)c1ccc(Br)s1,326.99097,[M+H]+,20.0,test,C/C(=N\NC(=O)c1cc(C)[nH]n1)c1ccc(Br)s1 +504148,C/C(=N\NC(=O)c1cc(C)[nH]n1)c1ccc(Br)s1,326.99097,[M+H]+,60.0,test,C/C(=N\NC(=O)c1cc(C)[nH]n1)c1ccc(Br)s1 +504149,C/C(=N\NC(=O)c1cc(C)[nH]n1)c1ccc(Br)s1,326.99097,[M+H]+,30.0,test,C/C(=N\NC(=O)c1cc(C)[nH]n1)c1ccc(Br)s1 +504150,C/C(=N\NC(=O)c1cc(C)[nH]n1)c1ccc(Br)s1,326.99097,[M+H]+,20.0,test,C/C(=N\NC(=O)c1cc(C)[nH]n1)c1ccc(Br)s1 +504151,OCc1cn(CCOc2c(Cl)cccc2Cl)nn1,288.03011,[M+H]+,20.0,test,OCc1cn(CCOc2c(Cl)cccc2Cl)nn1 +504152,OCc1cn(CCOc2c(Cl)cccc2Cl)nn1,288.03011,[M+H]+,20.0,test,OCc1cn(CCOc2c(Cl)cccc2Cl)nn1 +504153,OCc1cn(CCOc2c(Cl)cccc2Cl)nn1,288.03011,[M+H]+,60.0,test,OCc1cn(CCOc2c(Cl)cccc2Cl)nn1 +504154,OCc1cn(CCOc2c(Cl)cccc2Cl)nn1,288.03011,[M+H]+,30.0,test,OCc1cn(CCOc2c(Cl)cccc2Cl)nn1 +504155,OCc1cn(CCOc2c(Cl)cccc2Cl)nn1,288.03011,[M+H]+,20.0,test,OCc1cn(CCOc2c(Cl)cccc2Cl)nn1 +504156,O=C(O)C1CC(O)(c2cc(Cl)ccc2)C1,225.0324,[M-H]-,20.0,test,O=C(O)C1CC(O)(c2cccc(Cl)c2)C1 +504157,O=C(O)C1CC(O)(c2cc(Cl)ccc2)C1,225.0324,[M-H]-,20.0,test,O=C(O)C1CC(O)(c2cccc(Cl)c2)C1 +504158,O=C(O)C1CC(O)(c2cc(Cl)ccc2)C1,225.0324,[M-H]-,60.0,test,O=C(O)C1CC(O)(c2cccc(Cl)c2)C1 +504159,O=C(O)C1CC(O)(c2cc(Cl)ccc2)C1,225.0324,[M-H]-,30.0,test,O=C(O)C1CC(O)(c2cccc(Cl)c2)C1 +504160,O=C(O)C1CC(O)(c2cc(Cl)ccc2)C1,225.0324,[M-H]-,20.0,test,O=C(O)C1CC(O)(c2cccc(Cl)c2)C1 +504161,O=C(O)C1CC(O)(c2cc(Cl)ccc2)C1,225.0324,[M-H]-,60.0,test,O=C(O)C1CC(O)(c2cccc(Cl)c2)C1 +504162,O=C(O)C1CC(O)(c2cc(Cl)ccc2)C1,225.0324,[M-H]-,30.0,test,O=C(O)C1CC(O)(c2cccc(Cl)c2)C1 +504163,O=C(O)C1CC(O)(c2cc(Cl)ccc2)C1,225.0324,[M-H]-,20.0,test,O=C(O)C1CC(O)(c2cccc(Cl)c2)C1 +504164,O=C(O)C1CCCN1c1c2ccsc2ncn1,248.04992,[M-H]-,20.0,test,O=C(O)C1CCCN1c1ncnc2sccc12 +504165,O=C(O)C1CCCN1c1c2ccsc2ncn1,248.04992,[M-H]-,20.0,test,O=C(O)C1CCCN1c1ncnc2sccc12 +504166,O=C(O)C1CCCN1c1c2ccsc2ncn1,248.04992,[M-H]-,60.0,test,O=C(O)C1CCCN1c1ncnc2sccc12 +504167,O=C(O)C1CCCN1c1c2ccsc2ncn1,248.04992,[M-H]-,30.0,test,O=C(O)C1CCCN1c1ncnc2sccc12 +504168,O=C(O)C1CCCN1c1c2ccsc2ncn1,248.04992,[M-H]-,20.0,test,O=C(O)C1CCCN1c1ncnc2sccc12 +504169,O=C(O)C1CCCN1c1c2ccsc2ncn1,248.04992,[M-H]-,60.0,test,O=C(O)C1CCCN1c1ncnc2sccc12 +504170,O=C(O)C1CCCN1c1c2ccsc2ncn1,248.04992,[M-H]-,30.0,test,O=C(O)C1CCCN1c1ncnc2sccc12 +504171,O=C(O)C1CCCN1c1c2ccsc2ncn1,248.04992,[M-H]-,20.0,test,O=C(O)C1CCCN1c1ncnc2sccc12 +504172,O=C(O)C1CCCN1c1c2ccsc2ncn1,250.06447,[M+H]+,20.0,test,O=C(O)C1CCCN1c1ncnc2sccc12 +504173,O=C(O)C1CCCN1c1c2ccsc2ncn1,250.06447,[M+H]+,20.0,test,O=C(O)C1CCCN1c1ncnc2sccc12 +504174,O=C(O)C1CCCN1c1c2ccsc2ncn1,250.06447,[M+H]+,60.0,test,O=C(O)C1CCCN1c1ncnc2sccc12 +504175,O=C(O)C1CCCN1c1c2ccsc2ncn1,250.06447,[M+H]+,20.0,test,O=C(O)C1CCCN1c1ncnc2sccc12 +504176,O=C(O)C1CCCN1c1c2ccsc2ncn1,250.06447,[M+H]+,45.0,test,O=C(O)C1CCCN1c1ncnc2sccc12 +504177,O=C(O)C1CCCN1c1c2ccsc2ncn1,250.06447,[M+H]+,60.0,test,O=C(O)C1CCCN1c1ncnc2sccc12 +504178,O=C(O)C1CCCN1c1c2ccsc2ncn1,250.06447,[M+H]+,20.0,test,O=C(O)C1CCCN1c1ncnc2sccc12 +504179,O=C(O)C1CCCN1c1c2ccsc2ncn1,250.06447,[M+H]+,45.0,test,O=C(O)C1CCCN1c1ncnc2sccc12 +504180,Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1,250.06447,[M+H]+,20.0,test,Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1 +504181,Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1,250.06447,[M+H]+,20.0,test,Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1 +504182,Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1,250.06447,[M+H]+,60.0,test,Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1 +504183,Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1,250.06447,[M+H]+,15.0,test,Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1 +504184,Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1,250.06447,[M+H]+,20.0,test,Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1 +504185,Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1,250.06447,[M+H]+,30.0,test,Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1 +504186,Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1,250.06447,[M+H]+,30.0,test,Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1 +504187,Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1,250.06447,[M+H]+,20.0,test,Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1 +504188,Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1,250.06447,[M+H]+,60.0,test,Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1 +504189,Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1,250.06447,[M+H]+,30.0,test,Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1 +504190,Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1,250.06447,[M+H]+,20.0,test,Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1 +504191,Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1,250.06447,[M+H]+,60.0,test,Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1 +504192,Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1,250.06447,[M+H]+,30.0,test,Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1 +504193,O=C(Nc1ccc(Cl)c(Cl)c1)NC1CCS(=O)(=O)C1,320.98729,[M-H]-,20.0,test,O=C(Nc1ccc(Cl)c(Cl)c1)NC1CCS(=O)(=O)C1 +504194,O=C(Nc1ccc(Cl)c(Cl)c1)NC1CCS(=O)(=O)C1,320.98729,[M-H]-,20.0,test,O=C(Nc1ccc(Cl)c(Cl)c1)NC1CCS(=O)(=O)C1 +504195,O=C(Nc1ccc(Cl)c(Cl)c1)NC1CCS(=O)(=O)C1,320.98729,[M-H]-,15.0,test,O=C(Nc1ccc(Cl)c(Cl)c1)NC1CCS(=O)(=O)C1 +504196,O=C(Nc1ccc(Cl)c(Cl)c1)NC1CCS(=O)(=O)C1,320.98729,[M-H]-,60.0,test,O=C(Nc1ccc(Cl)c(Cl)c1)NC1CCS(=O)(=O)C1 +504197,O=C(Nc1ccc(Cl)c(Cl)c1)NC1CCS(=O)(=O)C1,320.98729,[M-H]-,30.0,test,O=C(Nc1ccc(Cl)c(Cl)c1)NC1CCS(=O)(=O)C1 +504198,O=C(Nc1ccc(Cl)c(Cl)c1)NC1CCS(=O)(=O)C1,320.98729,[M-H]-,20.0,test,O=C(Nc1ccc(Cl)c(Cl)c1)NC1CCS(=O)(=O)C1 +504199,O=C(Nc1ccc(Cl)c(Cl)c1)NC1CCS(=O)(=O)C1,320.98729,[M-H]-,20.0,test,O=C(Nc1ccc(Cl)c(Cl)c1)NC1CCS(=O)(=O)C1 +504200,O=C(Nc1ccc(Cl)c(Cl)c1)NC1CCS(=O)(=O)C1,320.98729,[M-H]-,60.0,test,O=C(Nc1ccc(Cl)c(Cl)c1)NC1CCS(=O)(=O)C1 +504201,O=C(Nc1ccc(Cl)c(Cl)c1)NC1CCS(=O)(=O)C1,356.96397,[M+Cl]-,20.0,test,O=C(Nc1ccc(Cl)c(Cl)c1)NC1CCS(=O)(=O)C1 +504202,O=C(Nc1ccc(Cl)c(Cl)c1)NC1CCS(=O)(=O)C1,356.96397,[M+Cl]-,20.0,test,O=C(Nc1ccc(Cl)c(Cl)c1)NC1CCS(=O)(=O)C1 +504203,O=C(Nc1ccc(Cl)c(Cl)c1)NC1CCS(=O)(=O)C1,356.96397,[M+Cl]-,60.0,test,O=C(Nc1ccc(Cl)c(Cl)c1)NC1CCS(=O)(=O)C1 +504204,O=C(Nc1ccc(Cl)c(Cl)c1)NC1CCS(=O)(=O)C1,356.96397,[M+Cl]-,30.0,test,O=C(Nc1ccc(Cl)c(Cl)c1)NC1CCS(=O)(=O)C1 +504205,O=C(Nc1ccc(Cl)c(Cl)c1)NC1CCS(=O)(=O)C1,356.96397,[M+Cl]-,20.0,test,O=C(Nc1ccc(Cl)c(Cl)c1)NC1CCS(=O)(=O)C1 +504206,O=C(Nc1ccc(Cl)c(Cl)c1)NC1CCS(=O)(=O)C1,366.99277,[M+FA]-,20.0,test,O=C(Nc1ccc(Cl)c(Cl)c1)NC1CCS(=O)(=O)C1 +504207,O=C(Nc1ccc(Cl)c(Cl)c1)NC1CCS(=O)(=O)C1,366.99277,[M+FA]-,20.0,test,O=C(Nc1ccc(Cl)c(Cl)c1)NC1CCS(=O)(=O)C1 +504208,O=C(Nc1ccc(Cl)c(Cl)c1)NC1CCS(=O)(=O)C1,366.99277,[M+FA]-,60.0,test,O=C(Nc1ccc(Cl)c(Cl)c1)NC1CCS(=O)(=O)C1 +504209,O=C(Nc1ccc(Cl)c(Cl)c1)NC1CCS(=O)(=O)C1,366.99277,[M+FA]-,15.0,test,O=C(Nc1ccc(Cl)c(Cl)c1)NC1CCS(=O)(=O)C1 +504210,O=C(Nc1ccc(Cl)c(Cl)c1)NC1CCS(=O)(=O)C1,366.99277,[M+FA]-,20.0,test,O=C(Nc1ccc(Cl)c(Cl)c1)NC1CCS(=O)(=O)C1 +504211,O=C(Nc1ccc(Cl)c(Cl)c1)NC1CCS(=O)(=O)C1,366.99277,[M+FA]-,15.0,test,O=C(Nc1ccc(Cl)c(Cl)c1)NC1CCS(=O)(=O)C1 +504212,O=C(Nc1ccc(Cl)c(Cl)c1)NC1CCS(=O)(=O)C1,366.99277,[M+FA]-,20.0,test,O=C(Nc1ccc(Cl)c(Cl)c1)NC1CCS(=O)(=O)C1 +504213,O=C(Nc1ccc(Cl)c(Cl)c1)NC1CCS(=O)(=O)C1,366.99277,[M+FA]-,60.0,test,O=C(Nc1ccc(Cl)c(Cl)c1)NC1CCS(=O)(=O)C1 +504214,COc1c(S(=O)(=O)N2CCN=C2C)ccc(Cl)c1Cl,323.00185,[M+H]+,20.0,test,COc1c(S(=O)(=O)N2CCN=C2C)ccc(Cl)c1Cl +504215,COc1c(S(=O)(=O)N2CCN=C2C)ccc(Cl)c1Cl,323.00185,[M+H]+,20.0,test,COc1c(S(=O)(=O)N2CCN=C2C)ccc(Cl)c1Cl +504216,COc1c(S(=O)(=O)N2CCN=C2C)ccc(Cl)c1Cl,323.00185,[M+H]+,45.0,test,COc1c(S(=O)(=O)N2CCN=C2C)ccc(Cl)c1Cl +504217,COc1c(S(=O)(=O)N2CCN=C2C)ccc(Cl)c1Cl,323.00185,[M+H]+,60.0,test,COc1c(S(=O)(=O)N2CCN=C2C)ccc(Cl)c1Cl +504218,COc1c(S(=O)(=O)N2CCN=C2C)ccc(Cl)c1Cl,323.00185,[M+H]+,20.0,test,COc1c(S(=O)(=O)N2CCN=C2C)ccc(Cl)c1Cl +504219,O=C(NS(=O)(=O)N1CCCC1)c1ccc(F)c(Cl)c1,305.01684,[M-H]-,20.0,test,O=C(NS(=O)(=O)N1CCCC1)c1ccc(F)c(Cl)c1 +504220,O=C(NS(=O)(=O)N1CCCC1)c1ccc(F)c(Cl)c1,305.01684,[M-H]-,20.0,test,O=C(NS(=O)(=O)N1CCCC1)c1ccc(F)c(Cl)c1 +504221,O=C(NS(=O)(=O)N1CCCC1)c1ccc(F)c(Cl)c1,305.01684,[M-H]-,45.0,test,O=C(NS(=O)(=O)N1CCCC1)c1ccc(F)c(Cl)c1 +504222,O=C(NS(=O)(=O)N1CCCC1)c1ccc(F)c(Cl)c1,305.01684,[M-H]-,60.0,test,O=C(NS(=O)(=O)N1CCCC1)c1ccc(F)c(Cl)c1 +504223,O=C(NS(=O)(=O)N1CCCC1)c1ccc(F)c(Cl)c1,305.01684,[M-H]-,20.0,test,O=C(NS(=O)(=O)N1CCCC1)c1ccc(F)c(Cl)c1 +504224,O=C(NS(=O)(=O)N1CCCC1)c1ccc(F)c(Cl)c1,305.01684,[M-H]-,20.0,test,O=C(NS(=O)(=O)N1CCCC1)c1ccc(F)c(Cl)c1 +504225,O=C(NS(=O)(=O)N1CCCC1)c1ccc(F)c(Cl)c1,305.01684,[M-H]-,45.0,test,O=C(NS(=O)(=O)N1CCCC1)c1ccc(F)c(Cl)c1 +504226,O=C(NS(=O)(=O)N1CCCC1)c1ccc(F)c(Cl)c1,305.01684,[M-H]-,60.0,test,O=C(NS(=O)(=O)N1CCCC1)c1ccc(F)c(Cl)c1 +504227,NCCNS(=O)(=O)c1c2cnccc2c(Cl)cc1,284.0266,[M-H]-,20.0,test,NCCNS(=O)(=O)c1ccc(Cl)c2ccncc12 +504228,NCCNS(=O)(=O)c1c2cnccc2c(Cl)cc1,284.0266,[M-H]-,20.0,test,NCCNS(=O)(=O)c1ccc(Cl)c2ccncc12 +504229,NCCNS(=O)(=O)c1c2cnccc2c(Cl)cc1,284.0266,[M-H]-,60.0,test,NCCNS(=O)(=O)c1ccc(Cl)c2ccncc12 +504230,NCCNS(=O)(=O)c1c2cnccc2c(Cl)cc1,284.0266,[M-H]-,30.0,test,NCCNS(=O)(=O)c1ccc(Cl)c2ccncc12 +504231,NCCNS(=O)(=O)c1c2cnccc2c(Cl)cc1,284.0266,[M-H]-,20.0,test,NCCNS(=O)(=O)c1ccc(Cl)c2ccncc12 +504232,NCCNS(=O)(=O)c1c2cnccc2c(Cl)cc1,286.04115,[M+H]+,20.0,test,NCCNS(=O)(=O)c1ccc(Cl)c2ccncc12 +504233,NCCNS(=O)(=O)c1c2cnccc2c(Cl)cc1,286.04115,[M+H]+,20.0,test,NCCNS(=O)(=O)c1ccc(Cl)c2ccncc12 +504234,NCCNS(=O)(=O)c1c2cnccc2c(Cl)cc1,286.04115,[M+H]+,60.0,test,NCCNS(=O)(=O)c1ccc(Cl)c2ccncc12 +504235,NCCNS(=O)(=O)c1c2cnccc2c(Cl)cc1,286.04115,[M+H]+,30.0,test,NCCNS(=O)(=O)c1ccc(Cl)c2ccncc12 +504236,NCCNS(=O)(=O)c1c2cnccc2c(Cl)cc1,286.04115,[M+H]+,20.0,test,NCCNS(=O)(=O)c1ccc(Cl)c2ccncc12 +504237,NCCNS(=O)(=O)c1c2cnccc2c(Cl)cc1,286.04115,[M+H]+,60.0,test,NCCNS(=O)(=O)c1ccc(Cl)c2ccncc12 +504238,NCCNS(=O)(=O)c1c2cnccc2c(Cl)cc1,286.04115,[M+H]+,30.0,test,NCCNS(=O)(=O)c1ccc(Cl)c2ccncc12 +504239,NCCNS(=O)(=O)c1c2cnccc2c(Cl)cc1,286.04115,[M+H]+,20.0,test,NCCNS(=O)(=O)c1ccc(Cl)c2ccncc12 +504240,O=C(Nc1cccn(CC(F)(F)F)c1=O)NC1CC1,276.09544,[M+H]+,20.0,test,O=C(Nc1cccn(CC(F)(F)F)c1=O)NC1CC1 +504241,O=C(Nc1cccn(CC(F)(F)F)c1=O)NC1CC1,276.09544,[M+H]+,20.0,test,O=C(Nc1cccn(CC(F)(F)F)c1=O)NC1CC1 +504242,O=C(Nc1cccn(CC(F)(F)F)c1=O)NC1CC1,276.09544,[M+H]+,60.0,test,O=C(Nc1cccn(CC(F)(F)F)c1=O)NC1CC1 +504243,O=C(Nc1cccn(CC(F)(F)F)c1=O)NC1CC1,276.09544,[M+H]+,15.0,test,O=C(Nc1cccn(CC(F)(F)F)c1=O)NC1CC1 +504244,O=C(Nc1cccn(CC(F)(F)F)c1=O)NC1CC1,276.09544,[M+H]+,20.0,test,O=C(Nc1cccn(CC(F)(F)F)c1=O)NC1CC1 +504245,O=C(Nc1cnc(C(F)(F)F)cc1)N1CCS(=O)(=O)CC1,322.04787,[M-H]-,20.0,test,O=C(Nc1ccc(C(F)(F)F)nc1)N1CCS(=O)(=O)CC1 +504246,O=C(Nc1cnc(C(F)(F)F)cc1)N1CCS(=O)(=O)CC1,322.04787,[M-H]-,20.0,test,O=C(Nc1ccc(C(F)(F)F)nc1)N1CCS(=O)(=O)CC1 +504247,O=C(Nc1cnc(C(F)(F)F)cc1)N1CCS(=O)(=O)CC1,322.04787,[M-H]-,60.0,test,O=C(Nc1ccc(C(F)(F)F)nc1)N1CCS(=O)(=O)CC1 +504248,O=C(Nc1cnc(C(F)(F)F)cc1)N1CCS(=O)(=O)CC1,322.04787,[M-H]-,30.0,test,O=C(Nc1ccc(C(F)(F)F)nc1)N1CCS(=O)(=O)CC1 +504249,O=C(Nc1cnc(C(F)(F)F)cc1)N1CCS(=O)(=O)CC1,322.04787,[M-H]-,20.0,test,O=C(Nc1ccc(C(F)(F)F)nc1)N1CCS(=O)(=O)CC1 +504250,O=C(Nc1cnc(C(F)(F)F)cc1)N1CCS(=O)(=O)CC1,322.04787,[M-H]-,60.0,test,O=C(Nc1ccc(C(F)(F)F)nc1)N1CCS(=O)(=O)CC1 +504251,O=C(Nc1cnc(C(F)(F)F)cc1)N1CCS(=O)(=O)CC1,322.04787,[M-H]-,30.0,test,O=C(Nc1ccc(C(F)(F)F)nc1)N1CCS(=O)(=O)CC1 +504252,O=C(Nc1cnc(C(F)(F)F)cc1)N1CCS(=O)(=O)CC1,322.04787,[M-H]-,20.0,test,O=C(Nc1ccc(C(F)(F)F)nc1)N1CCS(=O)(=O)CC1 +504253,O=C(Nc1cnc(C(F)(F)F)cc1)N1CCS(=O)(=O)CC1,324.06242,[M+H]+,20.0,test,O=C(Nc1ccc(C(F)(F)F)nc1)N1CCS(=O)(=O)CC1 +504254,O=C(Nc1cnc(C(F)(F)F)cc1)N1CCS(=O)(=O)CC1,324.06242,[M+H]+,20.0,test,O=C(Nc1ccc(C(F)(F)F)nc1)N1CCS(=O)(=O)CC1 +504255,O=C(Nc1cnc(C(F)(F)F)cc1)N1CCS(=O)(=O)CC1,324.06242,[M+H]+,60.0,test,O=C(Nc1ccc(C(F)(F)F)nc1)N1CCS(=O)(=O)CC1 +504256,O=C(Nc1cnc(C(F)(F)F)cc1)N1CCS(=O)(=O)CC1,324.06242,[M+H]+,30.0,test,O=C(Nc1ccc(C(F)(F)F)nc1)N1CCS(=O)(=O)CC1 +504257,O=C(Nc1cnc(C(F)(F)F)cc1)N1CCS(=O)(=O)CC1,324.06242,[M+H]+,20.0,test,O=C(Nc1ccc(C(F)(F)F)nc1)N1CCS(=O)(=O)CC1 +504258,Cc1nc(C(=O)NC2CCS(=O)(=O)C2)cc(C(F)(F)F)n1,322.04787,[M-H]-,20.0,test,Cc1nc(C(=O)NC2CCS(=O)(=O)C2)cc(C(F)(F)F)n1 +504259,Cc1nc(C(=O)NC2CCS(=O)(=O)C2)cc(C(F)(F)F)n1,322.04787,[M-H]-,20.0,test,Cc1nc(C(=O)NC2CCS(=O)(=O)C2)cc(C(F)(F)F)n1 +504260,Cc1nc(C(=O)NC2CCS(=O)(=O)C2)cc(C(F)(F)F)n1,322.04787,[M-H]-,45.0,test,Cc1nc(C(=O)NC2CCS(=O)(=O)C2)cc(C(F)(F)F)n1 +504261,Cc1nc(C(=O)NC2CCS(=O)(=O)C2)cc(C(F)(F)F)n1,322.04787,[M-H]-,60.0,test,Cc1nc(C(=O)NC2CCS(=O)(=O)C2)cc(C(F)(F)F)n1 +504262,Cc1nc(C(=O)NC2CCS(=O)(=O)C2)cc(C(F)(F)F)n1,322.04787,[M-H]-,20.0,test,Cc1nc(C(=O)NC2CCS(=O)(=O)C2)cc(C(F)(F)F)n1 +504263,Cc1nc(C(=O)NC2CCS(=O)(=O)C2)cc(C(F)(F)F)n1,322.04787,[M-H]-,20.0,test,Cc1nc(C(=O)NC2CCS(=O)(=O)C2)cc(C(F)(F)F)n1 +504264,Cc1nc(C(=O)NC2CCS(=O)(=O)C2)cc(C(F)(F)F)n1,322.04787,[M-H]-,45.0,test,Cc1nc(C(=O)NC2CCS(=O)(=O)C2)cc(C(F)(F)F)n1 +504265,Cc1nc(C(=O)NC2CCS(=O)(=O)C2)cc(C(F)(F)F)n1,322.04787,[M-H]-,60.0,test,Cc1nc(C(=O)NC2CCS(=O)(=O)C2)cc(C(F)(F)F)n1 +504266,Cc1nc(C(=O)NC2CCS(=O)(=O)C2)cc(C(F)(F)F)n1,358.02455,[M+Cl]-,20.0,test,Cc1nc(C(=O)NC2CCS(=O)(=O)C2)cc(C(F)(F)F)n1 +504267,Cc1nc(C(=O)NC2CCS(=O)(=O)C2)cc(C(F)(F)F)n1,358.02455,[M+Cl]-,20.0,test,Cc1nc(C(=O)NC2CCS(=O)(=O)C2)cc(C(F)(F)F)n1 +504268,Cc1nc(C(=O)NC2CCS(=O)(=O)C2)cc(C(F)(F)F)n1,358.02455,[M+Cl]-,60.0,test,Cc1nc(C(=O)NC2CCS(=O)(=O)C2)cc(C(F)(F)F)n1 +504269,Cc1nc(C(=O)NC2CCS(=O)(=O)C2)cc(C(F)(F)F)n1,358.02455,[M+Cl]-,15.0,test,Cc1nc(C(=O)NC2CCS(=O)(=O)C2)cc(C(F)(F)F)n1 +504270,Cc1nc(C(=O)NC2CCS(=O)(=O)C2)cc(C(F)(F)F)n1,358.02455,[M+Cl]-,20.0,test,Cc1nc(C(=O)NC2CCS(=O)(=O)C2)cc(C(F)(F)F)n1 +504271,Cc1ccccc1C1(C(=O)O)CC1,158.07262,[M-H2O]+,20.0,test,Cc1ccccc1C1(C(=O)O)CC1 +504272,Cc1ccccc1C1(C(=O)O)CC1,158.07262,[M-H2O]+,20.0,test,Cc1ccccc1C1(C(=O)O)CC1 +504273,Cc1ccccc1C1(C(=O)O)CC1,158.07262,[M-H2O]+,60.0,test,Cc1ccccc1C1(C(=O)O)CC1 +504274,Cc1ccccc1C1(C(=O)O)CC1,158.07262,[M-H2O]+,15.0,test,Cc1ccccc1C1(C(=O)O)CC1 +504275,Cc1ccccc1C1(C(=O)O)CC1,158.07262,[M-H2O]+,20.0,test,Cc1ccccc1C1(C(=O)O)CC1 +504276,Cc1cc2c(cc1C)C(C(=O)O)CO2,191.07137,[M-H]-,20.0,test,Cc1cc2c(cc1C)C(C(=O)O)CO2 +504277,Cc1cc2c(cc1C)C(C(=O)O)CO2,191.07137,[M-H]-,20.0,test,Cc1cc2c(cc1C)C(C(=O)O)CO2 +504278,Cc1cc2c(cc1C)C(C(=O)O)CO2,191.07137,[M-H]-,60.0,test,Cc1cc2c(cc1C)C(C(=O)O)CO2 +504279,Cc1cc2c(cc1C)C(C(=O)O)CO2,191.07137,[M-H]-,15.0,test,Cc1cc2c(cc1C)C(C(=O)O)CO2 +504280,Cc1cc2c(cc1C)C(C(=O)O)CO2,191.07137,[M-H]-,20.0,test,Cc1cc2c(cc1C)C(C(=O)O)CO2 +504281,O=C(O)C1(O)CCc2ccccc2C1,191.07137,[M-H]-,20.0,test,O=C(O)C1(O)CCc2ccccc2C1 +504282,O=C(O)C1(O)CCc2ccccc2C1,191.07137,[M-H]-,20.0,test,O=C(O)C1(O)CCc2ccccc2C1 +504283,O=C(O)C1(O)CCc2ccccc2C1,191.07137,[M-H]-,60.0,test,O=C(O)C1(O)CCc2ccccc2C1 +504284,O=C(O)C1(O)CCc2ccccc2C1,191.07137,[M-H]-,30.0,test,O=C(O)C1(O)CCc2ccccc2C1 +504285,O=C(O)C1(O)CCc2ccccc2C1,191.07137,[M-H]-,20.0,test,O=C(O)C1(O)CCc2ccccc2C1 +504286,O=C(O)C1(O)CCc2ccccc2C1,191.07137,[M-H]-,60.0,test,O=C(O)C1(O)CCc2ccccc2C1 +504287,O=C(O)C1(O)CCc2ccccc2C1,191.07137,[M-H]-,30.0,test,O=C(O)C1(O)CCc2ccccc2C1 +504288,O=C(O)C1(O)CCc2ccccc2C1,191.07137,[M-H]-,20.0,test,O=C(O)C1(O)CCc2ccccc2C1 +504289,O=C(O)c1ccccc1OC1CCC1,175.07536,[M+H-H2O]+,20.0,test,O=C(O)c1ccccc1OC1CCC1 +504290,O=C(O)c1ccccc1OC1CCC1,175.07536,[M+H-H2O]+,20.0,test,O=C(O)c1ccccc1OC1CCC1 +504291,O=C(O)c1ccccc1OC1CCC1,175.07536,[M+H-H2O]+,60.0,test,O=C(O)c1ccccc1OC1CCC1 +504292,O=C(O)c1ccccc1OC1CCC1,175.07536,[M+H-H2O]+,30.0,test,O=C(O)c1ccccc1OC1CCC1 +504293,O=C(O)c1ccccc1OC1CCC1,175.07536,[M+H-H2O]+,20.0,test,O=C(O)c1ccccc1OC1CCC1 +504294,O=C(O)c1ccccc1OC1CCC1,193.08592,[M+H]+,20.0,test,O=C(O)c1ccccc1OC1CCC1 +504295,O=C(O)c1ccccc1OC1CCC1,193.08592,[M+H]+,20.0,test,O=C(O)c1ccccc1OC1CCC1 +504296,O=C(O)c1ccccc1OC1CCC1,193.08592,[M+H]+,60.0,test,O=C(O)c1ccccc1OC1CCC1 +504297,O=C(O)c1ccccc1OC1CCC1,193.08592,[M+H]+,15.0,test,O=C(O)c1ccccc1OC1CCC1 +504298,O=C(O)c1ccccc1OC1CCC1,193.08592,[M+H]+,20.0,test,O=C(O)c1ccccc1OC1CCC1 +504299,CCOC(=O)/C=C/c1ccc(O)cc1,191.07137,[M-H]-,20.0,test,CCOC(=O)/C=C/c1ccc(O)cc1 +504300,CCOC(=O)/C=C/c1ccc(O)cc1,191.07137,[M-H]-,20.0,test,CCOC(=O)/C=C/c1ccc(O)cc1 +504301,CCOC(=O)/C=C/c1ccc(O)cc1,191.07137,[M-H]-,30.0,test,CCOC(=O)/C=C/c1ccc(O)cc1 +504302,CCOC(=O)/C=C/c1ccc(O)cc1,191.07137,[M-H]-,60.0,test,CCOC(=O)/C=C/c1ccc(O)cc1 +504303,CCOC(=O)/C=C/c1ccc(O)cc1,191.07137,[M-H]-,20.0,test,CCOC(=O)/C=C/c1ccc(O)cc1 +504304,CCOC(=O)/C=C/c1ccc(O)cc1,191.07137,[M-H]-,45.0,test,CCOC(=O)/C=C/c1ccc(O)cc1 +504305,CCOC(=O)/C=C/c1ccc(O)cc1,191.07137,[M-H]-,20.0,test,CCOC(=O)/C=C/c1ccc(O)cc1 +504306,O=C(O)c1ccc(S(=O)(=O)C2CCC2)cc1,239.03835,[M-H]-,20.0,test,O=C(O)c1ccc(S(=O)(=O)C2CCC2)cc1 +504307,O=C(O)c1ccc(S(=O)(=O)C2CCC2)cc1,239.03835,[M-H]-,20.0,test,O=C(O)c1ccc(S(=O)(=O)C2CCC2)cc1 +504308,O=C(O)c1ccc(S(=O)(=O)C2CCC2)cc1,239.03835,[M-H]-,60.0,test,O=C(O)c1ccc(S(=O)(=O)C2CCC2)cc1 +504309,O=C(O)c1ccc(S(=O)(=O)C2CCC2)cc1,239.03835,[M-H]-,30.0,test,O=C(O)c1ccc(S(=O)(=O)C2CCC2)cc1 +504310,O=C(O)c1ccc(S(=O)(=O)C2CCC2)cc1,239.03835,[M-H]-,20.0,test,O=C(O)c1ccc(S(=O)(=O)C2CCC2)cc1 +504311,O=C(O)c1ccc(S(=O)(=O)C2CCC2)cc1,239.03835,[M-H]-,60.0,test,O=C(O)c1ccc(S(=O)(=O)C2CCC2)cc1 +504312,O=C(O)c1ccc(S(=O)(=O)C2CCC2)cc1,239.03835,[M-H]-,30.0,test,O=C(O)c1ccc(S(=O)(=O)C2CCC2)cc1 +504313,O=C(O)c1ccc(S(=O)(=O)C2CCC2)cc1,239.03835,[M-H]-,20.0,test,O=C(O)c1ccc(S(=O)(=O)C2CCC2)cc1 +504314,O=C(NCC1COCCO1)c1c(Br)cccn1,301.01823,[M+H]+,30.0,test,O=C(NCC1COCCO1)c1ncccc1Br +504315,O=C(NCC1COCCO1)c1c(Br)cccn1,301.01823,[M+H]+,30.0,test,O=C(NCC1COCCO1)c1ncccc1Br +504316,O=C(NCC1COCCO1)c1c(Br)cccn1,301.01823,[M+H]+,20.0,test,O=C(NCC1COCCO1)c1ncccc1Br +504317,O=C(NCC1COCCO1)c1c(Br)cccn1,301.01823,[M+H]+,60.0,test,O=C(NCC1COCCO1)c1ncccc1Br +504318,O=C(NCC1COCCO1)c1c(Br)cccn1,301.01823,[M+H]+,30.0,test,O=C(NCC1COCCO1)c1ncccc1Br +504319,O=C(NCC1COCCO1)c1c(Br)cccn1,301.01823,[M+H]+,20.0,test,O=C(NCC1COCCO1)c1ncccc1Br +504320,O=C(NCC1COCCO1)c1c(Br)cccn1,301.01823,[M+H]+,60.0,test,O=C(NCC1COCCO1)c1ncccc1Br +504321,O=C(NCC1COCCO1)c1c(Br)cccn1,301.01823,[M+H]+,30.0,test,O=C(NCC1COCCO1)c1ncccc1Br +504322,CCC1C(=O)NCCN1C(=O)c1ccc(Br)o1,301.01823,[M+H]+,20.0,test,CCC1C(=O)NCCN1C(=O)c1ccc(Br)o1 +504323,CCC1C(=O)NCCN1C(=O)c1ccc(Br)o1,301.01823,[M+H]+,20.0,test,CCC1C(=O)NCCN1C(=O)c1ccc(Br)o1 +504324,CCC1C(=O)NCCN1C(=O)c1ccc(Br)o1,301.01823,[M+H]+,60.0,test,CCC1C(=O)NCCN1C(=O)c1ccc(Br)o1 +504325,CCC1C(=O)NCCN1C(=O)c1ccc(Br)o1,301.01823,[M+H]+,30.0,test,CCC1C(=O)NCCN1C(=O)c1ccc(Br)o1 +504326,CCC1C(=O)NCCN1C(=O)c1ccc(Br)o1,301.01823,[M+H]+,20.0,test,CCC1C(=O)NCCN1C(=O)c1ccc(Br)o1 +504327,NC(=O)C1CCN(C(=O)c2ccc(Br)o2)CC1,301.01823,[M+H]+,30.0,test,NC(=O)C1CCN(C(=O)c2ccc(Br)o2)CC1 +504328,NC(=O)C1CCN(C(=O)c2ccc(Br)o2)CC1,301.01823,[M+H]+,30.0,test,NC(=O)C1CCN(C(=O)c2ccc(Br)o2)CC1 +504329,NC(=O)C1CCN(C(=O)c2ccc(Br)o2)CC1,301.01823,[M+H]+,60.0,test,NC(=O)C1CCN(C(=O)c2ccc(Br)o2)CC1 +504330,NC(=O)C1CCN(C(=O)c2ccc(Br)o2)CC1,301.01823,[M+H]+,20.0,test,NC(=O)C1CCN(C(=O)c2ccc(Br)o2)CC1 +504331,NC(=O)C1CCN(C(=O)c2ccc(Br)o2)CC1,301.01823,[M+H]+,30.0,test,NC(=O)C1CCN(C(=O)c2ccc(Br)o2)CC1 +504332,CCC1C(=O)NCCN1C(=O)c1ccc(Br)o1,301.01823,[M+H]+,20.0,test,CCC1C(=O)NCCN1C(=O)c1ccc(Br)o1 +504333,CCC1C(=O)NCCN1C(=O)c1ccc(Br)o1,301.01823,[M+H]+,20.0,test,CCC1C(=O)NCCN1C(=O)c1ccc(Br)o1 +504334,CCC1C(=O)NCCN1C(=O)c1ccc(Br)o1,301.01823,[M+H]+,60.0,test,CCC1C(=O)NCCN1C(=O)c1ccc(Br)o1 +504335,CCC1C(=O)NCCN1C(=O)c1ccc(Br)o1,301.01823,[M+H]+,15.0,test,CCC1C(=O)NCCN1C(=O)c1ccc(Br)o1 +504336,CCC1C(=O)NCCN1C(=O)c1ccc(Br)o1,301.01823,[M+H]+,20.0,test,CCC1C(=O)NCCN1C(=O)c1ccc(Br)o1 +504337,O=C(NCC(=O)N1CCOCC1)c1csc(Br)c1,330.97575,[M-H]-,20.0,test,O=C(NCC(=O)N1CCOCC1)c1csc(Br)c1 +504338,O=C(NCC(=O)N1CCOCC1)c1csc(Br)c1,330.97575,[M-H]-,20.0,test,O=C(NCC(=O)N1CCOCC1)c1csc(Br)c1 +504339,O=C(NCC(=O)N1CCOCC1)c1csc(Br)c1,330.97575,[M-H]-,60.0,test,O=C(NCC(=O)N1CCOCC1)c1csc(Br)c1 +504340,O=C(NCC(=O)N1CCOCC1)c1csc(Br)c1,330.97575,[M-H]-,30.0,test,O=C(NCC(=O)N1CCOCC1)c1csc(Br)c1 +504341,O=C(NCC(=O)N1CCOCC1)c1csc(Br)c1,330.97575,[M-H]-,20.0,test,O=C(NCC(=O)N1CCOCC1)c1csc(Br)c1 +504342,O=C(NCC(=O)N1CCOCC1)c1csc(Br)c1,366.95243,[M+Cl]-,15.0,test,O=C(NCC(=O)N1CCOCC1)c1csc(Br)c1 +504343,O=C(NCC(=O)N1CCOCC1)c1csc(Br)c1,376.98123,[M+FA]-,20.0,test,O=C(NCC(=O)N1CCOCC1)c1csc(Br)c1 +504344,O=C(NCC(=O)N1CCOCC1)c1csc(Br)c1,376.98123,[M+FA]-,20.0,test,O=C(NCC(=O)N1CCOCC1)c1csc(Br)c1 +504345,O=C(NCC(=O)N1CCOCC1)c1csc(Br)c1,376.98123,[M+FA]-,60.0,test,O=C(NCC(=O)N1CCOCC1)c1csc(Br)c1 +504346,O=C(NCC(=O)N1CCOCC1)c1csc(Br)c1,376.98123,[M+FA]-,15.0,test,O=C(NCC(=O)N1CCOCC1)c1csc(Br)c1 +504347,O=C(NCC(=O)N1CCOCC1)c1csc(Br)c1,376.98123,[M+FA]-,20.0,test,O=C(NCC(=O)N1CCOCC1)c1csc(Br)c1 +504348,O=C(CC1CCS(=O)(=O)C1)Nc1ncc(Br)cc1,330.97575,[M-H]-,20.0,test,O=C(CC1CCS(=O)(=O)C1)Nc1ccc(Br)cn1 +504349,O=C(CC1CCS(=O)(=O)C1)Nc1ncc(Br)cc1,330.97575,[M-H]-,20.0,test,O=C(CC1CCS(=O)(=O)C1)Nc1ccc(Br)cn1 +504350,O=C(CC1CCS(=O)(=O)C1)Nc1ncc(Br)cc1,330.97575,[M-H]-,60.0,test,O=C(CC1CCS(=O)(=O)C1)Nc1ccc(Br)cn1 +504351,O=C(CC1CCS(=O)(=O)C1)Nc1ncc(Br)cc1,330.97575,[M-H]-,30.0,test,O=C(CC1CCS(=O)(=O)C1)Nc1ccc(Br)cn1 +504352,O=C(CC1CCS(=O)(=O)C1)Nc1ncc(Br)cc1,330.97575,[M-H]-,20.0,test,O=C(CC1CCS(=O)(=O)C1)Nc1ccc(Br)cn1 +504353,NC(=O)CN1C(c2ccc(Br)cc2)CCS1(=O)=O,376.98123,[M+FA]-,20.0,test,NC(=O)CN1C(c2ccc(Br)cc2)CCS1(=O)=O +504354,NC(=O)CN1C(c2ccc(Br)cc2)CCS1(=O)=O,376.98123,[M+FA]-,20.0,test,NC(=O)CN1C(c2ccc(Br)cc2)CCS1(=O)=O +504355,NC(=O)CN1C(c2ccc(Br)cc2)CCS1(=O)=O,376.98123,[M+FA]-,60.0,test,NC(=O)CN1C(c2ccc(Br)cc2)CCS1(=O)=O +504356,NC(=O)CN1C(c2ccc(Br)cc2)CCS1(=O)=O,376.98123,[M+FA]-,15.0,test,NC(=O)CN1C(c2ccc(Br)cc2)CCS1(=O)=O +504357,NC(=O)CN1C(c2ccc(Br)cc2)CCS1(=O)=O,376.98123,[M+FA]-,20.0,test,NC(=O)CN1C(c2ccc(Br)cc2)CCS1(=O)=O +504358,O=C(CC1CCS(=O)(=O)C1)Nc1ncc(Br)cc1,332.9903,[M+H]+,20.0,test,O=C(CC1CCS(=O)(=O)C1)Nc1ccc(Br)cn1 +504359,O=C(CC1CCS(=O)(=O)C1)Nc1ncc(Br)cc1,332.9903,[M+H]+,20.0,test,O=C(CC1CCS(=O)(=O)C1)Nc1ccc(Br)cn1 +504360,O=C(CC1CCS(=O)(=O)C1)Nc1ncc(Br)cc1,332.9903,[M+H]+,60.0,test,O=C(CC1CCS(=O)(=O)C1)Nc1ccc(Br)cn1 +504361,O=C(CC1CCS(=O)(=O)C1)Nc1ncc(Br)cc1,332.9903,[M+H]+,30.0,test,O=C(CC1CCS(=O)(=O)C1)Nc1ccc(Br)cn1 +504362,O=C(CC1CCS(=O)(=O)C1)Nc1ncc(Br)cc1,332.9903,[M+H]+,20.0,test,O=C(CC1CCS(=O)(=O)C1)Nc1ccc(Br)cn1 +504363,O=C(NCC(=O)N1CCOCC1)c1csc(Br)c1,332.9903,[M+H]+,20.0,test,O=C(NCC(=O)N1CCOCC1)c1csc(Br)c1 +504364,O=C(NCC(=O)N1CCOCC1)c1csc(Br)c1,332.9903,[M+H]+,20.0,test,O=C(NCC(=O)N1CCOCC1)c1csc(Br)c1 +504365,O=C(NCC(=O)N1CCOCC1)c1csc(Br)c1,332.9903,[M+H]+,60.0,test,O=C(NCC(=O)N1CCOCC1)c1csc(Br)c1 +504366,O=C(NCC(=O)N1CCOCC1)c1csc(Br)c1,332.9903,[M+H]+,15.0,test,O=C(NCC(=O)N1CCOCC1)c1csc(Br)c1 +504367,O=C(NCC(=O)N1CCOCC1)c1csc(Br)c1,332.9903,[M+H]+,20.0,test,O=C(NCC(=O)N1CCOCC1)c1csc(Br)c1 +504368,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1/C=C/Br,330.99351,[M-H]-,20.0,test,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1/C=C/Br +504369,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1/C=C/Br,330.99351,[M-H]-,60.0,test,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1/C=C/Br +504370,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1/C=C/Br,330.99351,[M-H]-,15.0,test,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1/C=C/Br +504371,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1/C=C/Br,330.99351,[M-H]-,20.0,test,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1/C=C/Br +504372,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1/C=C/Br,366.97019,[M+Cl]-,20.0,test,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1/C=C/Br +504373,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1/C=C/Br,366.97019,[M+Cl]-,20.0,test,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1/C=C/Br +504374,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1/C=C/Br,366.97019,[M+Cl]-,60.0,test,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1/C=C/Br +504375,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1/C=C/Br,366.97019,[M+Cl]-,15.0,test,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1/C=C/Br +504376,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1/C=C/Br,366.97019,[M+Cl]-,20.0,test,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1/C=C/Br +504377,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1/C=C/Br,376.99899,[M+FA]-,20.0,test,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1/C=C/Br +504378,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1/C=C/Br,376.99899,[M+FA]-,20.0,test,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1/C=C/Br +504379,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1/C=C/Br,376.99899,[M+FA]-,60.0,test,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1/C=C/Br +504380,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1/C=C/Br,376.99899,[M+FA]-,15.0,test,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1/C=C/Br +504381,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1/C=C/Br,376.99899,[M+FA]-,20.0,test,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1/C=C/Br +504382,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1/C=C/Br,330.99351,[M-H]-,20.0,test,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1/C=C/Br +504383,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1/C=C/Br,330.99351,[M-H]-,60.0,test,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1/C=C/Br +504384,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1/C=C/Br,330.99351,[M-H]-,15.0,test,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1/C=C/Br +504385,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1/C=C/Br,330.99351,[M-H]-,20.0,test,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1/C=C/Br +504386,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1/C=C/Br,366.97019,[M+Cl]-,20.0,test,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1/C=C/Br +504387,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1/C=C/Br,366.97019,[M+Cl]-,20.0,test,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1/C=C/Br +504388,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1/C=C/Br,366.97019,[M+Cl]-,60.0,test,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1/C=C/Br +504389,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1/C=C/Br,366.97019,[M+Cl]-,15.0,test,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1/C=C/Br +504390,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1/C=C/Br,366.97019,[M+Cl]-,20.0,test,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1/C=C/Br +504391,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1/C=C/Br,376.99899,[M+FA]-,20.0,test,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1/C=C/Br +504392,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1/C=C/Br,376.99899,[M+FA]-,20.0,test,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1/C=C/Br +504393,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1/C=C/Br,376.99899,[M+FA]-,60.0,test,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1/C=C/Br +504394,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1/C=C/Br,376.99899,[M+FA]-,15.0,test,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1/C=C/Br +504395,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1/C=C/Br,376.99899,[M+FA]-,20.0,test,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1/C=C/Br +504396,O=C1CCC[C@H](C(=O)Nc2cn(CC(F)(F)F)nc2)N1,289.09178,[M-H]-,20.0,test,O=C1CCC[C@H](C(=O)Nc2cnn(CC(F)(F)F)c2)N1 +504397,O=C1CCC[C@H](C(=O)Nc2cn(CC(F)(F)F)nc2)N1,289.09178,[M-H]-,20.0,test,O=C1CCC[C@H](C(=O)Nc2cnn(CC(F)(F)F)c2)N1 +504398,O=C1CCC[C@H](C(=O)Nc2cn(CC(F)(F)F)nc2)N1,289.09178,[M-H]-,60.0,test,O=C1CCC[C@H](C(=O)Nc2cnn(CC(F)(F)F)c2)N1 +504399,O=C1CCC[C@H](C(=O)Nc2cn(CC(F)(F)F)nc2)N1,289.09178,[M-H]-,20.0,test,O=C1CCC[C@H](C(=O)Nc2cnn(CC(F)(F)F)c2)N1 +504400,O=C1CCC[C@H](C(=O)Nc2cn(CC(F)(F)F)nc2)N1,289.09178,[M-H]-,45.0,test,O=C1CCC[C@H](C(=O)Nc2cnn(CC(F)(F)F)c2)N1 +504401,O=C1CCC[C@H](C(=O)Nc2cn(CC(F)(F)F)nc2)N1,289.09178,[M-H]-,60.0,test,O=C1CCC[C@H](C(=O)Nc2cnn(CC(F)(F)F)c2)N1 +504402,O=C1CCC[C@H](C(=O)Nc2cn(CC(F)(F)F)nc2)N1,289.09178,[M-H]-,20.0,test,O=C1CCC[C@H](C(=O)Nc2cnn(CC(F)(F)F)c2)N1 +504403,O=C1CCC[C@H](C(=O)Nc2cn(CC(F)(F)F)nc2)N1,289.09178,[M-H]-,45.0,test,O=C1CCC[C@H](C(=O)Nc2cnn(CC(F)(F)F)c2)N1 +504404,O=C1CCC[C@H](C(=O)Nc2cn(CC(F)(F)F)nc2)N1,325.06846,[M+Cl]-,20.0,test,O=C1CCC[C@H](C(=O)Nc2cnn(CC(F)(F)F)c2)N1 +504405,O=C1CCC[C@H](C(=O)Nc2cn(CC(F)(F)F)nc2)N1,325.06846,[M+Cl]-,20.0,test,O=C1CCC[C@H](C(=O)Nc2cnn(CC(F)(F)F)c2)N1 +504406,O=C1CCC[C@H](C(=O)Nc2cn(CC(F)(F)F)nc2)N1,325.06846,[M+Cl]-,60.0,test,O=C1CCC[C@H](C(=O)Nc2cnn(CC(F)(F)F)c2)N1 +504407,O=C1CCC[C@H](C(=O)Nc2cn(CC(F)(F)F)nc2)N1,325.06846,[M+Cl]-,15.0,test,O=C1CCC[C@H](C(=O)Nc2cnn(CC(F)(F)F)c2)N1 +504408,O=C1CCC[C@H](C(=O)Nc2cn(CC(F)(F)F)nc2)N1,325.06846,[M+Cl]-,20.0,test,O=C1CCC[C@H](C(=O)Nc2cnn(CC(F)(F)F)c2)N1 +504409,O=C1CCC[C@H](C(=O)Nc2cn(CC(F)(F)F)nc2)N1,335.09726,[M+FA]-,20.0,test,O=C1CCC[C@H](C(=O)Nc2cnn(CC(F)(F)F)c2)N1 +504410,O=C1CCC[C@H](C(=O)Nc2cn(CC(F)(F)F)nc2)N1,335.09726,[M+FA]-,20.0,test,O=C1CCC[C@H](C(=O)Nc2cnn(CC(F)(F)F)c2)N1 +504411,O=C1CCC[C@H](C(=O)Nc2cn(CC(F)(F)F)nc2)N1,335.09726,[M+FA]-,60.0,test,O=C1CCC[C@H](C(=O)Nc2cnn(CC(F)(F)F)c2)N1 +504412,O=C1CCC[C@H](C(=O)Nc2cn(CC(F)(F)F)nc2)N1,335.09726,[M+FA]-,15.0,test,O=C1CCC[C@H](C(=O)Nc2cnn(CC(F)(F)F)c2)N1 +504413,O=C1CCC[C@H](C(=O)Nc2cn(CC(F)(F)F)nc2)N1,335.09726,[M+FA]-,20.0,test,O=C1CCC[C@H](C(=O)Nc2cnn(CC(F)(F)F)c2)N1 +504414,NC(=O)C1CCCN(C(=O)c2n[nH]c(C(F)(F)F)c2)C1,289.09178,[M-H]-,20.0,test,NC(=O)C1CCCN(C(=O)c2cc(C(F)(F)F)[nH]n2)C1 +504415,NC(=O)C1CCCN(C(=O)c2n[nH]c(C(F)(F)F)c2)C1,289.09178,[M-H]-,20.0,test,NC(=O)C1CCCN(C(=O)c2cc(C(F)(F)F)[nH]n2)C1 +504416,NC(=O)C1CCCN(C(=O)c2n[nH]c(C(F)(F)F)c2)C1,289.09178,[M-H]-,60.0,test,NC(=O)C1CCCN(C(=O)c2cc(C(F)(F)F)[nH]n2)C1 +504417,NC(=O)C1CCCN(C(=O)c2n[nH]c(C(F)(F)F)c2)C1,289.09178,[M-H]-,20.0,test,NC(=O)C1CCCN(C(=O)c2cc(C(F)(F)F)[nH]n2)C1 +504418,NC(=O)C1CCCN(C(=O)c2n[nH]c(C(F)(F)F)c2)C1,289.09178,[M-H]-,45.0,test,NC(=O)C1CCCN(C(=O)c2cc(C(F)(F)F)[nH]n2)C1 +504419,NC(=O)C1CCCN(C(=O)c2n[nH]c(C(F)(F)F)c2)C1,289.09178,[M-H]-,60.0,test,NC(=O)C1CCCN(C(=O)c2cc(C(F)(F)F)[nH]n2)C1 +504420,NC(=O)C1CCCN(C(=O)c2n[nH]c(C(F)(F)F)c2)C1,289.09178,[M-H]-,20.0,test,NC(=O)C1CCCN(C(=O)c2cc(C(F)(F)F)[nH]n2)C1 +504421,NC(=O)C1CCCN(C(=O)c2n[nH]c(C(F)(F)F)c2)C1,289.09178,[M-H]-,45.0,test,NC(=O)C1CCCN(C(=O)c2cc(C(F)(F)F)[nH]n2)C1 +504422,NC(=O)C1CCCN(C(=O)c2n[nH]c(C(F)(F)F)c2)C1,291.10634,[M+H]+,20.0,test,NC(=O)C1CCCN(C(=O)c2cc(C(F)(F)F)[nH]n2)C1 +504423,NC(=O)C1CCCN(C(=O)c2n[nH]c(C(F)(F)F)c2)C1,291.10634,[M+H]+,20.0,test,NC(=O)C1CCCN(C(=O)c2cc(C(F)(F)F)[nH]n2)C1 +504424,NC(=O)C1CCCN(C(=O)c2n[nH]c(C(F)(F)F)c2)C1,291.10634,[M+H]+,60.0,test,NC(=O)C1CCCN(C(=O)c2cc(C(F)(F)F)[nH]n2)C1 +504425,NC(=O)C1CCCN(C(=O)c2n[nH]c(C(F)(F)F)c2)C1,291.10634,[M+H]+,30.0,test,NC(=O)C1CCCN(C(=O)c2cc(C(F)(F)F)[nH]n2)C1 +504426,NC(=O)C1CCCN(C(=O)c2n[nH]c(C(F)(F)F)c2)C1,291.10634,[M+H]+,20.0,test,NC(=O)C1CCCN(C(=O)c2cc(C(F)(F)F)[nH]n2)C1 +504427,O=C1CCC[C@H](C(=O)Nc2cn(CC(F)(F)F)nc2)N1,291.10634,[M+H]+,20.0,test,O=C1CCC[C@H](C(=O)Nc2cnn(CC(F)(F)F)c2)N1 +504428,O=C1CCC[C@H](C(=O)Nc2cn(CC(F)(F)F)nc2)N1,291.10634,[M+H]+,20.0,test,O=C1CCC[C@H](C(=O)Nc2cnn(CC(F)(F)F)c2)N1 +504429,O=C1CCC[C@H](C(=O)Nc2cn(CC(F)(F)F)nc2)N1,291.10634,[M+H]+,60.0,test,O=C1CCC[C@H](C(=O)Nc2cnn(CC(F)(F)F)c2)N1 +504430,O=C1CCC[C@H](C(=O)Nc2cn(CC(F)(F)F)nc2)N1,291.10634,[M+H]+,30.0,test,O=C1CCC[C@H](C(=O)Nc2cnn(CC(F)(F)F)c2)N1 +504431,O=C1CCC[C@H](C(=O)Nc2cn(CC(F)(F)F)nc2)N1,291.10634,[M+H]+,20.0,test,O=C1CCC[C@H](C(=O)Nc2cnn(CC(F)(F)F)c2)N1 +504432,CC(C)(NC(=O)c1ncc(C(=O)O)cc1)C(N)=O,250.08333,[M-H]-,20.0,test,CC(C)(NC(=O)c1ccc(C(=O)O)cn1)C(N)=O +504433,CC(C)(NC(=O)c1ncc(C(=O)O)cc1)C(N)=O,250.08333,[M-H]-,20.0,test,CC(C)(NC(=O)c1ccc(C(=O)O)cn1)C(N)=O +504434,CC(C)(NC(=O)c1ncc(C(=O)O)cc1)C(N)=O,250.08333,[M-H]-,60.0,test,CC(C)(NC(=O)c1ccc(C(=O)O)cn1)C(N)=O +504435,CC(C)(NC(=O)c1ncc(C(=O)O)cc1)C(N)=O,250.08333,[M-H]-,30.0,test,CC(C)(NC(=O)c1ccc(C(=O)O)cn1)C(N)=O +504436,CC(C)(NC(=O)c1ncc(C(=O)O)cc1)C(N)=O,250.08333,[M-H]-,20.0,test,CC(C)(NC(=O)c1ccc(C(=O)O)cn1)C(N)=O +504437,CC(C)(NC(=O)c1ncc(C(=O)O)cc1)C(N)=O,250.08333,[M-H]-,60.0,test,CC(C)(NC(=O)c1ccc(C(=O)O)cn1)C(N)=O +504438,CC(C)(NC(=O)c1ncc(C(=O)O)cc1)C(N)=O,250.08333,[M-H]-,30.0,test,CC(C)(NC(=O)c1ccc(C(=O)O)cn1)C(N)=O +504439,CC(C)(NC(=O)c1ncc(C(=O)O)cc1)C(N)=O,250.08333,[M-H]-,20.0,test,CC(C)(NC(=O)c1ccc(C(=O)O)cn1)C(N)=O +504440,Cc1cc(=O)c(COC(=O)C2CNC(=O)C2)n[nH]1,252.09788,[M+H]+,20.0,test,Cc1cc(=O)c(COC(=O)C2CNC(=O)C2)n[nH]1 +504441,Cc1cc(=O)c(COC(=O)C2CNC(=O)C2)n[nH]1,252.09788,[M+H]+,20.0,test,Cc1cc(=O)c(COC(=O)C2CNC(=O)C2)n[nH]1 +504442,Cc1cc(=O)c(COC(=O)C2CNC(=O)C2)n[nH]1,252.09788,[M+H]+,60.0,test,Cc1cc(=O)c(COC(=O)C2CNC(=O)C2)n[nH]1 +504443,Cc1cc(=O)c(COC(=O)C2CNC(=O)C2)n[nH]1,252.09788,[M+H]+,30.0,test,Cc1cc(=O)c(COC(=O)C2CNC(=O)C2)n[nH]1 +504444,Cc1cc(=O)c(COC(=O)C2CNC(=O)C2)n[nH]1,252.09788,[M+H]+,20.0,test,Cc1cc(=O)c(COC(=O)C2CNC(=O)C2)n[nH]1 +504445,COc1nc2c(cc1)ncc(=O)n2C(CO)CO,234.08732,[M+H-H2O]+,20.0,test,COc1ccc2ncc(=O)n(C(CO)CO)c2n1 +504446,COc1nc2c(cc1)ncc(=O)n2C(CO)CO,234.08732,[M+H-H2O]+,60.0,test,COc1ccc2ncc(=O)n(C(CO)CO)c2n1 +504447,COc1nc2c(cc1)ncc(=O)n2C(CO)CO,234.08732,[M+H-H2O]+,20.0,test,COc1ccc2ncc(=O)n(C(CO)CO)c2n1 +504448,COc1nc2c(cc1)ncc(=O)n2C(CO)CO,234.08732,[M+H-H2O]+,45.0,test,COc1ccc2ncc(=O)n(C(CO)CO)c2n1 +504449,C#Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1N,296.08881,[M+FA]-,20.0,test,C#Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1N +504450,C#Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1N,296.08881,[M+FA]-,20.0,test,C#Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1N +504451,C#Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1N,296.08881,[M+FA]-,60.0,test,C#Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1N +504452,C#Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1N,296.08881,[M+FA]-,15.0,test,C#Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1N +504453,C#Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1N,296.08881,[M+FA]-,20.0,test,C#Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1N +504454,C#Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1N,252.09788,[M+H]+,15.0,test,C#Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1N +504455,C#Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1N,252.09788,[M+H]+,15.0,test,C#Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1N +504456,C#Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1N,252.09788,[M+H]+,60.0,test,C#Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1N +504457,C#Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1N,252.09788,[M+H]+,20.0,test,C#Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1N +504458,C#Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1N,252.09788,[M+H]+,15.0,test,C#Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1N +504459,Cn1c(=O)[nH]cc(C(=O)N2CCCC2C(=O)O)c1=O,266.07825,[M-H]-,20.0,test,Cn1c(=O)[nH]cc(C(=O)N2CCCC2C(=O)O)c1=O +504460,Cn1c(=O)[nH]cc(C(=O)N2CCCC2C(=O)O)c1=O,266.07825,[M-H]-,20.0,test,Cn1c(=O)[nH]cc(C(=O)N2CCCC2C(=O)O)c1=O +504461,Cn1c(=O)[nH]cc(C(=O)N2CCCC2C(=O)O)c1=O,266.07825,[M-H]-,60.0,test,Cn1c(=O)[nH]cc(C(=O)N2CCCC2C(=O)O)c1=O +504462,Cn1c(=O)[nH]cc(C(=O)N2CCCC2C(=O)O)c1=O,266.07825,[M-H]-,30.0,test,Cn1c(=O)[nH]cc(C(=O)N2CCCC2C(=O)O)c1=O +504463,Cn1c(=O)[nH]cc(C(=O)N2CCCC2C(=O)O)c1=O,266.07825,[M-H]-,20.0,test,Cn1c(=O)[nH]cc(C(=O)N2CCCC2C(=O)O)c1=O +504464,Cn1c(=O)[nH]cc(C(=O)N2CCCC2C(=O)O)c1=O,266.07825,[M-H]-,60.0,test,Cn1c(=O)[nH]cc(C(=O)N2CCCC2C(=O)O)c1=O +504465,Cn1c(=O)[nH]cc(C(=O)N2CCCC2C(=O)O)c1=O,266.07825,[M-H]-,30.0,test,Cn1c(=O)[nH]cc(C(=O)N2CCCC2C(=O)O)c1=O +504466,Cn1c(=O)[nH]cc(C(=O)N2CCCC2C(=O)O)c1=O,266.07825,[M-H]-,20.0,test,Cn1c(=O)[nH]cc(C(=O)N2CCCC2C(=O)O)c1=O +504467,Cn1c(=O)[nH]cc(C(=O)N2CCCC2C(=O)O)c1=O,268.0928,[M+H]+,20.0,test,Cn1c(=O)[nH]cc(C(=O)N2CCCC2C(=O)O)c1=O +504468,Cn1c(=O)[nH]cc(C(=O)N2CCCC2C(=O)O)c1=O,268.0928,[M+H]+,20.0,test,Cn1c(=O)[nH]cc(C(=O)N2CCCC2C(=O)O)c1=O +504469,Cn1c(=O)[nH]cc(C(=O)N2CCCC2C(=O)O)c1=O,268.0928,[M+H]+,60.0,test,Cn1c(=O)[nH]cc(C(=O)N2CCCC2C(=O)O)c1=O +504470,Cn1c(=O)[nH]cc(C(=O)N2CCCC2C(=O)O)c1=O,268.0928,[M+H]+,15.0,test,Cn1c(=O)[nH]cc(C(=O)N2CCCC2C(=O)O)c1=O +504471,Cn1c(=O)[nH]cc(C(=O)N2CCCC2C(=O)O)c1=O,268.0928,[M+H]+,20.0,test,Cn1c(=O)[nH]cc(C(=O)N2CCCC2C(=O)O)c1=O +504472,N[C@@H](CCC(=O)Nc1ccc([N+](=O)[O-])cc1)C(=O)O,266.07825,[M-H]-,20.0,test,N[C@@H](CCC(=O)Nc1ccc([N+](=O)[O-])cc1)C(=O)O +504473,N[C@@H](CCC(=O)Nc1ccc([N+](=O)[O-])cc1)C(=O)O,266.07825,[M-H]-,20.0,test,N[C@@H](CCC(=O)Nc1ccc([N+](=O)[O-])cc1)C(=O)O +504474,N[C@@H](CCC(=O)Nc1ccc([N+](=O)[O-])cc1)C(=O)O,266.07825,[M-H]-,60.0,test,N[C@@H](CCC(=O)Nc1ccc([N+](=O)[O-])cc1)C(=O)O +504475,N[C@@H](CCC(=O)Nc1ccc([N+](=O)[O-])cc1)C(=O)O,266.07825,[M-H]-,30.0,test,N[C@@H](CCC(=O)Nc1ccc([N+](=O)[O-])cc1)C(=O)O +504476,N[C@@H](CCC(=O)Nc1ccc([N+](=O)[O-])cc1)C(=O)O,266.07825,[M-H]-,20.0,test,N[C@@H](CCC(=O)Nc1ccc([N+](=O)[O-])cc1)C(=O)O +504477,C#C[C@@]1(O)[C@@H](CO)O[C@@H](n2ccc(N)nc2=O)[C@@H]1O,268.0928,[M+H]+,20.0,test,C#C[C@@]1(O)[C@@H](CO)O[C@@H](n2ccc(N)nc2=O)[C@@H]1O +504478,C#C[C@@]1(O)[C@@H](CO)O[C@@H](n2ccc(N)nc2=O)[C@@H]1O,268.0928,[M+H]+,20.0,test,C#C[C@@]1(O)[C@@H](CO)O[C@@H](n2ccc(N)nc2=O)[C@@H]1O +504479,C#C[C@@]1(O)[C@@H](CO)O[C@@H](n2ccc(N)nc2=O)[C@@H]1O,268.0928,[M+H]+,60.0,test,C#C[C@@]1(O)[C@@H](CO)O[C@@H](n2ccc(N)nc2=O)[C@@H]1O +504480,C#C[C@@]1(O)[C@@H](CO)O[C@@H](n2ccc(N)nc2=O)[C@@H]1O,268.0928,[M+H]+,15.0,test,C#C[C@@]1(O)[C@@H](CO)O[C@@H](n2ccc(N)nc2=O)[C@@H]1O +504481,C#C[C@@]1(O)[C@@H](CO)O[C@@H](n2ccc(N)nc2=O)[C@@H]1O,268.0928,[M+H]+,20.0,test,C#C[C@@]1(O)[C@@H](CO)O[C@@H](n2ccc(N)nc2=O)[C@@H]1O +504482,N[C@@H](CCC(=O)Nc1ccc([N+](=O)[O-])cc1)C(=O)O,268.0928,[M+H]+,20.0,test,N[C@@H](CCC(=O)Nc1ccc([N+](=O)[O-])cc1)C(=O)O +504483,N[C@@H](CCC(=O)Nc1ccc([N+](=O)[O-])cc1)C(=O)O,268.0928,[M+H]+,20.0,test,N[C@@H](CCC(=O)Nc1ccc([N+](=O)[O-])cc1)C(=O)O +504484,N[C@@H](CCC(=O)Nc1ccc([N+](=O)[O-])cc1)C(=O)O,268.0928,[M+H]+,60.0,test,N[C@@H](CCC(=O)Nc1ccc([N+](=O)[O-])cc1)C(=O)O +504485,N[C@@H](CCC(=O)Nc1ccc([N+](=O)[O-])cc1)C(=O)O,268.0928,[M+H]+,15.0,test,N[C@@H](CCC(=O)Nc1ccc([N+](=O)[O-])cc1)C(=O)O +504486,N[C@@H](CCC(=O)Nc1ccc([N+](=O)[O-])cc1)C(=O)O,268.0928,[M+H]+,20.0,test,N[C@@H](CCC(=O)Nc1ccc([N+](=O)[O-])cc1)C(=O)O +504487,N[C@@H](CCC(=O)Nc1ccc([N+](=O)[O-])cc1)C(=O)O,268.0928,[M+H]+,60.0,test,N[C@@H](CCC(=O)Nc1ccc([N+](=O)[O-])cc1)C(=O)O +504488,N[C@@H](CCC(=O)Nc1ccc([N+](=O)[O-])cc1)C(=O)O,268.0928,[M+H]+,15.0,test,N[C@@H](CCC(=O)Nc1ccc([N+](=O)[O-])cc1)C(=O)O +504489,N[C@@H](CCC(=O)Nc1ccc([N+](=O)[O-])cc1)C(=O)O,268.0928,[M+H]+,20.0,test,N[C@@H](CCC(=O)Nc1ccc([N+](=O)[O-])cc1)C(=O)O +504490,C#C[C@@]1(O)[C@@H](CO)O[C@@H](n2ccc(N)nc2=O)[C@@H]1O,268.0928,[M+H]+,20.0,test,C#C[C@@]1(O)[C@@H](CO)O[C@@H](n2ccc(N)nc2=O)[C@@H]1O +504491,C#C[C@@]1(O)[C@@H](CO)O[C@@H](n2ccc(N)nc2=O)[C@@H]1O,268.0928,[M+H]+,20.0,test,C#C[C@@]1(O)[C@@H](CO)O[C@@H](n2ccc(N)nc2=O)[C@@H]1O +504492,C#C[C@@]1(O)[C@@H](CO)O[C@@H](n2ccc(N)nc2=O)[C@@H]1O,268.0928,[M+H]+,60.0,test,C#C[C@@]1(O)[C@@H](CO)O[C@@H](n2ccc(N)nc2=O)[C@@H]1O +504493,C#C[C@@]1(O)[C@@H](CO)O[C@@H](n2ccc(N)nc2=O)[C@@H]1O,268.0928,[M+H]+,15.0,test,C#C[C@@]1(O)[C@@H](CO)O[C@@H](n2ccc(N)nc2=O)[C@@H]1O +504494,C#C[C@@]1(O)[C@@H](CO)O[C@@H](n2ccc(N)nc2=O)[C@@H]1O,268.0928,[M+H]+,20.0,test,C#C[C@@]1(O)[C@@H](CO)O[C@@H](n2ccc(N)nc2=O)[C@@H]1O +504495,C#C[C@@]1(O)[C@@H](CO)O[C@@H](n2ccc(N)nc2=O)[C@@H]1O,268.0928,[M+H]+,20.0,test,C#C[C@@]1(O)[C@@H](CO)O[C@@H](n2ccc(N)nc2=O)[C@@H]1O +504496,C#C[C@@]1(O)[C@@H](CO)O[C@@H](n2ccc(N)nc2=O)[C@@H]1O,268.0928,[M+H]+,20.0,test,C#C[C@@]1(O)[C@@H](CO)O[C@@H](n2ccc(N)nc2=O)[C@@H]1O +504497,C#C[C@@]1(O)[C@@H](CO)O[C@@H](n2ccc(N)nc2=O)[C@@H]1O,268.0928,[M+H]+,60.0,test,C#C[C@@]1(O)[C@@H](CO)O[C@@H](n2ccc(N)nc2=O)[C@@H]1O +504498,C#C[C@@]1(O)[C@@H](CO)O[C@@H](n2ccc(N)nc2=O)[C@@H]1O,268.0928,[M+H]+,15.0,test,C#C[C@@]1(O)[C@@H](CO)O[C@@H](n2ccc(N)nc2=O)[C@@H]1O +504499,C#C[C@@]1(O)[C@@H](CO)O[C@@H](n2ccc(N)nc2=O)[C@@H]1O,268.0928,[M+H]+,20.0,test,C#C[C@@]1(O)[C@@H](CO)O[C@@H](n2ccc(N)nc2=O)[C@@H]1O +504500,CSc1nnc(NC(=O)CSc2nc(C)cc(C)n2)s1,326.02095,[M-H]-,20.0,test,CSc1nnc(NC(=O)CSc2nc(C)cc(C)n2)s1 +504501,CSc1nnc(NC(=O)CSc2nc(C)cc(C)n2)s1,326.02095,[M-H]-,20.0,test,CSc1nnc(NC(=O)CSc2nc(C)cc(C)n2)s1 +504502,CSc1nnc(NC(=O)CSc2nc(C)cc(C)n2)s1,326.02095,[M-H]-,60.0,test,CSc1nnc(NC(=O)CSc2nc(C)cc(C)n2)s1 +504503,CSc1nnc(NC(=O)CSc2nc(C)cc(C)n2)s1,326.02095,[M-H]-,30.0,test,CSc1nnc(NC(=O)CSc2nc(C)cc(C)n2)s1 +504504,CSc1nnc(NC(=O)CSc2nc(C)cc(C)n2)s1,326.02095,[M-H]-,20.0,test,CSc1nnc(NC(=O)CSc2nc(C)cc(C)n2)s1 +504505,CSc1nnc(NC(=O)CSc2nc(C)cc(C)n2)s1,328.0355,[M+H]+,20.0,test,CSc1nnc(NC(=O)CSc2nc(C)cc(C)n2)s1 +504506,CSc1nnc(NC(=O)CSc2nc(C)cc(C)n2)s1,328.0355,[M+H]+,20.0,test,CSc1nnc(NC(=O)CSc2nc(C)cc(C)n2)s1 +504507,CSc1nnc(NC(=O)CSc2nc(C)cc(C)n2)s1,328.0355,[M+H]+,60.0,test,CSc1nnc(NC(=O)CSc2nc(C)cc(C)n2)s1 +504508,CSc1nnc(NC(=O)CSc2nc(C)cc(C)n2)s1,328.0355,[M+H]+,15.0,test,CSc1nnc(NC(=O)CSc2nc(C)cc(C)n2)s1 +504509,CSc1nnc(NC(=O)CSc2nc(C)cc(C)n2)s1,328.0355,[M+H]+,20.0,test,CSc1nnc(NC(=O)CSc2nc(C)cc(C)n2)s1 +504510,Cc1nc(C)c(Br)c(NCCc2ccn[nH]2)n1,296.05053,[M+H]+,20.0,test,Cc1nc(C)c(Br)c(NCCc2ccn[nH]2)n1 +504511,Cc1nc(C)c(Br)c(NCCc2ccn[nH]2)n1,296.05053,[M+H]+,20.0,test,Cc1nc(C)c(Br)c(NCCc2ccn[nH]2)n1 +504512,Cc1nc(C)c(Br)c(NCCc2ccn[nH]2)n1,296.05053,[M+H]+,60.0,test,Cc1nc(C)c(Br)c(NCCc2ccn[nH]2)n1 +504513,Cc1nc(C)c(Br)c(NCCc2ccn[nH]2)n1,296.05053,[M+H]+,20.0,test,Cc1nc(C)c(Br)c(NCCc2ccn[nH]2)n1 +504514,Cc1nc(C)c(Br)c(NCCc2ccn[nH]2)n1,296.05053,[M+H]+,45.0,test,Cc1nc(C)c(Br)c(NCCc2ccn[nH]2)n1 +504515,Cc1nc(C)c(Br)c(NCCc2ccn[nH]2)n1,296.05053,[M+H]+,60.0,test,Cc1nc(C)c(Br)c(NCCc2ccn[nH]2)n1 +504516,Cc1nc(C)c(Br)c(NCCc2ccn[nH]2)n1,296.05053,[M+H]+,20.0,test,Cc1nc(C)c(Br)c(NCCc2ccn[nH]2)n1 +504517,Cc1nc(C)c(Br)c(NCCc2ccn[nH]2)n1,296.05053,[M+H]+,45.0,test,Cc1nc(C)c(Br)c(NCCc2ccn[nH]2)n1 +504518,Cc1nn(C)c(C(=O)NCc2cn(C)nc2)c1Br,312.04545,[M+H]+,20.0,test,Cc1nn(C)c(C(=O)NCc2cnn(C)c2)c1Br +504519,Cc1nn(C)c(C(=O)NCc2cn(C)nc2)c1Br,312.04545,[M+H]+,20.0,test,Cc1nn(C)c(C(=O)NCc2cnn(C)c2)c1Br +504520,Cc1nn(C)c(C(=O)NCc2cn(C)nc2)c1Br,312.04545,[M+H]+,60.0,test,Cc1nn(C)c(C(=O)NCc2cnn(C)c2)c1Br +504521,Cc1nn(C)c(C(=O)NCc2cn(C)nc2)c1Br,312.04545,[M+H]+,30.0,test,Cc1nn(C)c(C(=O)NCc2cnn(C)c2)c1Br +504522,Cc1nn(C)c(C(=O)NCc2cn(C)nc2)c1Br,312.04545,[M+H]+,20.0,test,Cc1nn(C)c(C(=O)NCc2cnn(C)c2)c1Br +504523,Cn1nnc(C(O)CNCc2ccc(Br)cc2)n1,312.04545,[M+H]+,20.0,test,Cn1nnc(C(O)CNCc2ccc(Br)cc2)n1 +504524,Cn1nnc(C(O)CNCc2ccc(Br)cc2)n1,312.04545,[M+H]+,20.0,test,Cn1nnc(C(O)CNCc2ccc(Br)cc2)n1 +504525,Cn1nnc(C(O)CNCc2ccc(Br)cc2)n1,312.04545,[M+H]+,60.0,test,Cn1nnc(C(O)CNCc2ccc(Br)cc2)n1 +504526,Cn1nnc(C(O)CNCc2ccc(Br)cc2)n1,312.04545,[M+H]+,30.0,test,Cn1nnc(C(O)CNCc2ccc(Br)cc2)n1 +504527,Cn1nnc(C(O)CNCc2ccc(Br)cc2)n1,312.04545,[M+H]+,20.0,test,Cn1nnc(C(O)CNCc2ccc(Br)cc2)n1 +504528,Cc1nc(CN2CC(Cn3cc(Br)cn3)C2)no1,312.04545,[M+H]+,20.0,test,Cc1nc(CN2CC(Cn3cc(Br)cn3)C2)no1 +504529,Cc1nc(CN2CC(Cn3cc(Br)cn3)C2)no1,312.04545,[M+H]+,20.0,test,Cc1nc(CN2CC(Cn3cc(Br)cn3)C2)no1 +504530,Cc1nc(CN2CC(Cn3cc(Br)cn3)C2)no1,312.04545,[M+H]+,60.0,test,Cc1nc(CN2CC(Cn3cc(Br)cn3)C2)no1 +504531,Cc1nc(CN2CC(Cn3cc(Br)cn3)C2)no1,312.04545,[M+H]+,30.0,test,Cc1nc(CN2CC(Cn3cc(Br)cn3)C2)no1 +504532,Cc1nc(CN2CC(Cn3cc(Br)cn3)C2)no1,312.04545,[M+H]+,20.0,test,Cc1nc(CN2CC(Cn3cc(Br)cn3)C2)no1 +504533,Cc1nc(CN2CC(Cn3cc(Br)cn3)C2)no1,312.04545,[M+H]+,30.0,test,Cc1nc(CN2CC(Cn3cc(Br)cn3)C2)no1 +504534,Cc1nc(CN2CC(Cn3cc(Br)cn3)C2)no1,312.04545,[M+H]+,20.0,test,Cc1nc(CN2CC(Cn3cc(Br)cn3)C2)no1 +504535,Cc1nc(CN2CC(Cn3cc(Br)cn3)C2)no1,312.04545,[M+H]+,60.0,test,Cc1nc(CN2CC(Cn3cc(Br)cn3)C2)no1 +504536,Cn1nnc(C(O)CNCc2ccc(Br)cc2)n1,312.04545,[M+H]+,20.0,test,Cn1nnc(C(O)CNCc2ccc(Br)cc2)n1 +504537,Cn1nnc(C(O)CNCc2ccc(Br)cc2)n1,312.04545,[M+H]+,20.0,test,Cn1nnc(C(O)CNCc2ccc(Br)cc2)n1 +504538,Cn1nnc(C(O)CNCc2ccc(Br)cc2)n1,312.04545,[M+H]+,30.0,test,Cn1nnc(C(O)CNCc2ccc(Br)cc2)n1 +504539,Cn1nnc(C(O)CNCc2ccc(Br)cc2)n1,312.04545,[M+H]+,60.0,test,Cn1nnc(C(O)CNCc2ccc(Br)cc2)n1 +504540,Cn1nnc(C(O)CNCc2ccc(Br)cc2)n1,312.04545,[M+H]+,15.0,test,Cn1nnc(C(O)CNCc2ccc(Br)cc2)n1 +504541,Cn1nnc(C(O)CNCc2ccc(Br)cc2)n1,312.04545,[M+H]+,20.0,test,Cn1nnc(C(O)CNCc2ccc(Br)cc2)n1 +504542,Cn1nnc(C(O)CNCc2ccc(Br)cc2)n1,312.04545,[M+H]+,60.0,test,Cn1nnc(C(O)CNCc2ccc(Br)cc2)n1 +504543,Cn1nnc(C(O)CNCc2ccc(Br)cc2)n1,312.04545,[M+H]+,20.0,test,Cn1nnc(C(O)CNCc2ccc(Br)cc2)n1 +504544,CN(C)C(C)(C(=O)O)c1ccc(F)cc1,212.10813,[M+H]+,20.0,test,CN(C)C(C)(C(=O)O)c1ccc(F)cc1 +504545,CN(C)C(C)(C(=O)O)c1ccc(F)cc1,212.10813,[M+H]+,20.0,test,CN(C)C(C)(C(=O)O)c1ccc(F)cc1 +504546,CN(C)C(C)(C(=O)O)c1ccc(F)cc1,212.10813,[M+H]+,60.0,test,CN(C)C(C)(C(=O)O)c1ccc(F)cc1 +504547,CN(C)C(C)(C(=O)O)c1ccc(F)cc1,212.10813,[M+H]+,15.0,test,CN(C)C(C)(C(=O)O)c1ccc(F)cc1 +504548,CN(C)C(C)(C(=O)O)c1ccc(F)cc1,212.10813,[M+H]+,20.0,test,CN(C)C(C)(C(=O)O)c1ccc(F)cc1 +504549,CN(C)C(C)(C(=O)O)c1ccc(F)cc1,212.10813,[M+H]+,60.0,test,CN(C)C(C)(C(=O)O)c1ccc(F)cc1 +504550,CN(C)C(C)(C(=O)O)c1ccc(F)cc1,212.10813,[M+H]+,15.0,test,CN(C)C(C)(C(=O)O)c1ccc(F)cc1 +504551,CN(C)C(C)(C(=O)O)c1ccc(F)cc1,212.10813,[M+H]+,20.0,test,CN(C)C(C)(C(=O)O)c1ccc(F)cc1 +504552,Cc1c(CCN)c2c(ccc(O)c2)[nH]1,191.11789,[M+H]+,20.0,test,Cc1[nH]c2ccc(O)cc2c1CCN +504553,Cc1c(CCN)c2c(ccc(O)c2)[nH]1,191.11789,[M+H]+,20.0,test,Cc1[nH]c2ccc(O)cc2c1CCN +504554,Cc1c(CCN)c2c(ccc(O)c2)[nH]1,191.11789,[M+H]+,15.0,test,Cc1[nH]c2ccc(O)cc2c1CCN +504555,Cc1c(CCN)c2c(ccc(O)c2)[nH]1,191.11789,[M+H]+,60.0,test,Cc1[nH]c2ccc(O)cc2c1CCN +504556,Cc1c(CCN)c2c(ccc(O)c2)[nH]1,191.11789,[M+H]+,20.0,test,Cc1[nH]c2ccc(O)cc2c1CCN +504557,O=c1cccc2[C@H]3CNC[C@H](C3)Cn21,191.11789,[M+H]+,20.0,test,O=c1cccc2n1C[C@@H]1CNC[C@H]2C1 +504558,O=c1cccc2[C@H]3CNC[C@H](C3)Cn21,191.11789,[M+H]+,20.0,test,O=c1cccc2n1C[C@@H]1CNC[C@H]2C1 +504559,O=c1cccc2[C@H]3CNC[C@H](C3)Cn21,191.11789,[M+H]+,60.0,test,O=c1cccc2n1C[C@@H]1CNC[C@H]2C1 +504560,O=c1cccc2[C@H]3CNC[C@H](C3)Cn21,191.11789,[M+H]+,20.0,test,O=c1cccc2n1C[C@@H]1CNC[C@H]2C1 +504561,O=c1cccc2[C@H]3CNC[C@H](C3)Cn21,191.11789,[M+H]+,45.0,test,O=c1cccc2n1C[C@@H]1CNC[C@H]2C1 +504562,O=c1cccc2[C@H]3CNC[C@H](C3)Cn21,191.11789,[M+H]+,20.0,test,O=c1cccc2n1C[C@@H]1CNC[C@H]2C1 +504563,O=c1cccc2[C@H]3CNC[C@H](C3)Cn21,191.11789,[M+H]+,20.0,test,O=c1cccc2n1C[C@@H]1CNC[C@H]2C1 +504564,O=c1cccc2[C@H]3CNC[C@H](C3)Cn21,191.11789,[M+H]+,60.0,test,O=c1cccc2n1C[C@@H]1CNC[C@H]2C1 +504565,O=c1cccc2[C@H]3CNC[C@H](C3)Cn21,191.11789,[M+H]+,20.0,test,O=c1cccc2n1C[C@@H]1CNC[C@H]2C1 +504566,O=c1cccc2[C@H]3CNC[C@H](C3)Cn21,191.11789,[M+H]+,45.0,test,O=c1cccc2n1C[C@@H]1CNC[C@H]2C1 +504567,O=c1cccc2[C@H]3CNC[C@H](C3)Cn21,191.11789,[M+H]+,60.0,test,O=c1cccc2n1C[C@@H]1CNC[C@H]2C1 +504568,O=c1cccc2[C@H]3CNC[C@H](C3)Cn21,191.11789,[M+H]+,20.0,test,O=c1cccc2n1C[C@@H]1CNC[C@H]2C1 +504569,O=c1cccc2[C@H]3CNC[C@H](C3)Cn21,191.11789,[M+H]+,45.0,test,O=c1cccc2n1C[C@@H]1CNC[C@H]2C1 +504570,c1cnc2c(c1)COC21CCNCC1,191.11789,[M+H]+,20.0,test,c1cnc2c(c1)COC21CCNCC1 +504571,c1cnc2c(c1)COC21CCNCC1,191.11789,[M+H]+,20.0,test,c1cnc2c(c1)COC21CCNCC1 +504572,c1cnc2c(c1)COC21CCNCC1,191.11789,[M+H]+,45.0,test,c1cnc2c(c1)COC21CCNCC1 +504573,c1cnc2c(c1)COC21CCNCC1,191.11789,[M+H]+,60.0,test,c1cnc2c(c1)COC21CCNCC1 +504574,c1cnc2c(c1)COC21CCNCC1,191.11789,[M+H]+,20.0,test,c1cnc2c(c1)COC21CCNCC1 +504575,c1cnc2c(c1)COC21CCNCC1,191.11789,[M+H]+,60.0,test,c1cnc2c(c1)COC21CCNCC1 +504576,c1cnc2c(c1)COC21CCNCC1,191.11789,[M+H]+,20.0,test,c1cnc2c(c1)COC21CCNCC1 +504577,c1cnc2c(c1)COC21CCNCC1,191.11789,[M+H]+,45.0,test,c1cnc2c(c1)COC21CCNCC1 +504578,CSC1=NCCN1Cc1ccccc1,207.09504,[M+H]+,20.0,test,CSC1=NCCN1Cc1ccccc1 +504579,CSC1=NCCN1Cc1ccccc1,207.09504,[M+H]+,20.0,test,CSC1=NCCN1Cc1ccccc1 +504580,CSC1=NCCN1Cc1ccccc1,207.09504,[M+H]+,60.0,test,CSC1=NCCN1Cc1ccccc1 +504581,CSC1=NCCN1Cc1ccccc1,207.09504,[M+H]+,30.0,test,CSC1=NCCN1Cc1ccccc1 +504582,CSC1=NCCN1Cc1ccccc1,207.09504,[M+H]+,20.0,test,CSC1=NCCN1Cc1ccccc1 +504583,CSC1=NCCN1Cc1ccccc1,207.09504,[M+H]+,60.0,test,CSC1=NCCN1Cc1ccccc1 +504584,CSC1=NCCN1Cc1ccccc1,207.09504,[M+H]+,30.0,test,CSC1=NCCN1Cc1ccccc1 +504585,CSC1=NCCN1Cc1ccccc1,207.09504,[M+H]+,20.0,test,CSC1=NCCN1Cc1ccccc1 +504586,CSC1=NCCN1Cc1ccccc1,207.09504,[M+H]+,20.0,test,CSC1=NCCN1Cc1ccccc1 +504587,CSC1=NCCN1Cc1ccccc1,207.09504,[M+H]+,20.0,test,CSC1=NCCN1Cc1ccccc1 +504588,CSC1=NCCN1Cc1ccccc1,207.09504,[M+H]+,60.0,test,CSC1=NCCN1Cc1ccccc1 +504589,CSC1=NCCN1Cc1ccccc1,207.09504,[M+H]+,30.0,test,CSC1=NCCN1Cc1ccccc1 +504590,CSC1=NCCN1Cc1ccccc1,207.09504,[M+H]+,20.0,test,CSC1=NCCN1Cc1ccccc1 +504591,CSC1=NCCN1Cc1ccccc1,207.09504,[M+H]+,60.0,test,CSC1=NCCN1Cc1ccccc1 +504592,CSC1=NCCN1Cc1ccccc1,207.09504,[M+H]+,30.0,test,CSC1=NCCN1Cc1ccccc1 +504593,CSC1=NCCN1Cc1ccccc1,207.09504,[M+H]+,20.0,test,CSC1=NCCN1Cc1ccccc1 +504594,CCCCn1nnc(NC(=S)NC(=O)c2cccs2)n1,309.05978,[M-H]-,20.0,test,CCCCn1nnc(NC(=S)NC(=O)c2cccs2)n1 +504595,CCCCn1nnc(NC(=S)NC(=O)c2cccs2)n1,309.05978,[M-H]-,20.0,test,CCCCn1nnc(NC(=S)NC(=O)c2cccs2)n1 +504596,CCCCn1nnc(NC(=S)NC(=O)c2cccs2)n1,309.05978,[M-H]-,60.0,test,CCCCn1nnc(NC(=S)NC(=O)c2cccs2)n1 +504597,CCCCn1nnc(NC(=S)NC(=O)c2cccs2)n1,309.05978,[M-H]-,15.0,test,CCCCn1nnc(NC(=S)NC(=O)c2cccs2)n1 +504598,CCCCn1nnc(NC(=S)NC(=O)c2cccs2)n1,309.05978,[M-H]-,20.0,test,CCCCn1nnc(NC(=S)NC(=O)c2cccs2)n1 +504599,CCCCn1nnc(NC(=S)NC(=O)c2cccs2)n1,311.07433,[M+H]+,20.0,test,CCCCn1nnc(NC(=S)NC(=O)c2cccs2)n1 +504600,CCCCn1nnc(NC(=S)NC(=O)c2cccs2)n1,311.07433,[M+H]+,20.0,test,CCCCn1nnc(NC(=S)NC(=O)c2cccs2)n1 +504601,CCCCn1nnc(NC(=S)NC(=O)c2cccs2)n1,311.07433,[M+H]+,60.0,test,CCCCn1nnc(NC(=S)NC(=O)c2cccs2)n1 +504602,CCCCn1nnc(NC(=S)NC(=O)c2cccs2)n1,311.07433,[M+H]+,15.0,test,CCCCn1nnc(NC(=S)NC(=O)c2cccs2)n1 +504603,CCCCn1nnc(NC(=S)NC(=O)c2cccs2)n1,311.07433,[M+H]+,20.0,test,CCCCn1nnc(NC(=S)NC(=O)c2cccs2)n1 +504604,CCCCn1nnc(NC(=S)NC(=O)c2cccs2)n1,311.07433,[M+H]+,20.0,test,CCCCn1nnc(NC(=S)NC(=O)c2cccs2)n1 +504605,CCCCn1nnc(NC(=S)NC(=O)c2cccs2)n1,311.07433,[M+H]+,60.0,test,CCCCn1nnc(NC(=S)NC(=O)c2cccs2)n1 +504606,CCCCn1nnc(NC(=S)NC(=O)c2cccs2)n1,311.07433,[M+H]+,15.0,test,CCCCn1nnc(NC(=S)NC(=O)c2cccs2)n1 +504607,C/C=C/c1ccc(OC)c(OC)c1,223.09758,[M+FA]-,20.0,test,C/C=C/c1ccc(OC)c(OC)c1 +504608,C/C=C/c1ccc(OC)c(OC)c1,223.09758,[M+FA]-,20.0,test,C/C=C/c1ccc(OC)c(OC)c1 +504609,C/C=C/c1ccc(OC)c(OC)c1,223.09758,[M+FA]-,45.0,test,C/C=C/c1ccc(OC)c(OC)c1 +504610,C/C=C/c1ccc(OC)c(OC)c1,223.09758,[M+FA]-,60.0,test,C/C=C/c1ccc(OC)c(OC)c1 +504611,C/C=C/c1ccc(OC)c(OC)c1,223.09758,[M+FA]-,20.0,test,C/C=C/c1ccc(OC)c(OC)c1 +504612,C/C=C/c1ccc(OC)c(OC)c1,223.09758,[M+FA]-,30.0,test,C/C=C/c1ccc(OC)c(OC)c1 +504613,C/C=C/c1ccc(OC)c(OC)c1,223.09758,[M+FA]-,30.0,test,C/C=C/c1ccc(OC)c(OC)c1 +504614,C/C=C/c1ccc(OC)c(OC)c1,223.09758,[M+FA]-,20.0,test,C/C=C/c1ccc(OC)c(OC)c1 +504615,C/C=C/c1ccc(OC)c(OC)c1,223.09758,[M+FA]-,60.0,test,C/C=C/c1ccc(OC)c(OC)c1 +504616,C/C=C/c1ccc(OC)c(OC)c1,223.09758,[M+FA]-,30.0,test,C/C=C/c1ccc(OC)c(OC)c1 +504617,C/C=C/c1ccc(OC)c(OC)c1,223.09758,[M+FA]-,20.0,test,C/C=C/c1ccc(OC)c(OC)c1 +504618,C/C=C/c1ccc(OC)c(OC)c1,223.09758,[M+FA]-,30.0,test,C/C=C/c1ccc(OC)c(OC)c1 +504619,C/C=C/c1ccc(OC)c(OC)c1,223.09758,[M+FA]-,60.0,test,C/C=C/c1ccc(OC)c(OC)c1 +504620,CC(C)CC(=O)c1c(O)cc(O)cc1O,209.08193,[M-H]-,20.0,test,CC(C)CC(=O)c1c(O)cc(O)cc1O +504621,CC(C)CC(=O)c1c(O)cc(O)cc1O,209.08193,[M-H]-,20.0,test,CC(C)CC(=O)c1c(O)cc(O)cc1O +504622,CC(C)CC(=O)c1c(O)cc(O)cc1O,209.08193,[M-H]-,60.0,test,CC(C)CC(=O)c1c(O)cc(O)cc1O +504623,CC(C)CC(=O)c1c(O)cc(O)cc1O,209.08193,[M-H]-,20.0,test,CC(C)CC(=O)c1c(O)cc(O)cc1O +504624,CC(C)CC(=O)c1c(O)cc(O)cc1O,209.08193,[M-H]-,45.0,test,CC(C)CC(=O)c1c(O)cc(O)cc1O +504625,CC(C)CC(=O)c1c(O)cc(O)cc1O,209.08193,[M-H]-,60.0,test,CC(C)CC(=O)c1c(O)cc(O)cc1O +504626,CC(C)CC(=O)c1c(O)cc(O)cc1O,209.08193,[M-H]-,20.0,test,CC(C)CC(=O)c1c(O)cc(O)cc1O +504627,CC(C)CC(=O)c1c(O)cc(O)cc1O,209.08193,[M-H]-,45.0,test,CC(C)CC(=O)c1c(O)cc(O)cc1O +504628,Cc1c(O)c2c(oc1=O)C(C)(O)C(C)OC2,225.07685,[M-H]-,20.0,test,Cc1c(O)c2c(oc1=O)C(C)(O)C(C)OC2 +504629,Cc1c(O)c2c(oc1=O)C(C)(O)C(C)OC2,225.07685,[M-H]-,20.0,test,Cc1c(O)c2c(oc1=O)C(C)(O)C(C)OC2 +504630,Cc1c(O)c2c(oc1=O)C(C)(O)C(C)OC2,225.07685,[M-H]-,60.0,test,Cc1c(O)c2c(oc1=O)C(C)(O)C(C)OC2 +504631,Cc1c(O)c2c(oc1=O)C(C)(O)C(C)OC2,225.07685,[M-H]-,30.0,test,Cc1c(O)c2c(oc1=O)C(C)(O)C(C)OC2 +504632,Cc1c(O)c2c(oc1=O)C(C)(O)C(C)OC2,225.07685,[M-H]-,20.0,test,Cc1c(O)c2c(oc1=O)C(C)(O)C(C)OC2 +504633,Cc1c(O)c2c(oc1=O)C(C)(O)C(C)OC2,227.0914,[M+H]+,20.0,test,Cc1c(O)c2c(oc1=O)C(C)(O)C(C)OC2 +504634,Cc1c(O)c2c(oc1=O)C(C)(O)C(C)OC2,227.0914,[M+H]+,20.0,test,Cc1c(O)c2c(oc1=O)C(C)(O)C(C)OC2 +504635,Cc1c(O)c2c(oc1=O)C(C)(O)C(C)OC2,227.0914,[M+H]+,60.0,test,Cc1c(O)c2c(oc1=O)C(C)(O)C(C)OC2 +504636,Cc1c(O)c2c(oc1=O)C(C)(O)C(C)OC2,227.0914,[M+H]+,30.0,test,Cc1c(O)c2c(oc1=O)C(C)(O)C(C)OC2 +504637,Cc1c(O)c2c(oc1=O)C(C)(O)C(C)OC2,227.0914,[M+H]+,20.0,test,Cc1c(O)c2c(oc1=O)C(C)(O)C(C)OC2 +504638,CC(C)(C)/[N+]([O-])=C/c1ccccc1,178.12264,[M+H]+,20.0,test,CC(C)(C)/[N+]([O-])=C/c1ccccc1 +504639,CC(C)(C)/[N+]([O-])=C/c1ccccc1,178.12264,[M+H]+,20.0,test,CC(C)(C)/[N+]([O-])=C/c1ccccc1 +504640,CC(C)(C)/[N+]([O-])=C/c1ccccc1,178.12264,[M+H]+,60.0,test,CC(C)(C)/[N+]([O-])=C/c1ccccc1 +504641,CC(C)(C)/[N+]([O-])=C/c1ccccc1,178.12264,[M+H]+,15.0,test,CC(C)(C)/[N+]([O-])=C/c1ccccc1 +504642,CC(C)(C)/[N+]([O-])=C/c1ccccc1,178.12264,[M+H]+,20.0,test,CC(C)(C)/[N+]([O-])=C/c1ccccc1 +504643,CCN(CC)c1ccc(C=O)cc1,178.12264,[M+H]+,20.0,test,CCN(CC)c1ccc(C=O)cc1 +504644,CCN(CC)c1ccc(C=O)cc1,178.12264,[M+H]+,20.0,test,CCN(CC)c1ccc(C=O)cc1 +504645,CCN(CC)c1ccc(C=O)cc1,178.12264,[M+H]+,60.0,test,CCN(CC)c1ccc(C=O)cc1 +504646,CCN(CC)c1ccc(C=O)cc1,178.12264,[M+H]+,30.0,test,CCN(CC)c1ccc(C=O)cc1 +504647,CCN(CC)c1ccc(C=O)cc1,178.12264,[M+H]+,20.0,test,CCN(CC)c1ccc(C=O)cc1 +504648,CCN(CC)c1ccc(C=O)cc1,178.12264,[M+H]+,45.0,test,CCN(CC)c1ccc(C=O)cc1 +504649,CCN(CC)c1ccc(C=O)cc1,178.12264,[M+H]+,60.0,test,CCN(CC)c1ccc(C=O)cc1 +504650,CCN(CC)c1ccc(C=O)cc1,178.12264,[M+H]+,20.0,test,CCN(CC)c1ccc(C=O)cc1 +504651,COc1ccccc1OCC(O)COC(N)=O,264.08424,[M+Na]+,20.0,test,COc1ccccc1OCC(O)COC(N)=O +504652,COc1ccccc1OCC(O)COC(N)=O,264.08424,[M+Na]+,60.0,test,COc1ccccc1OCC(O)COC(N)=O +504653,COc1ccccc1OCC(O)COC(N)=O,264.08424,[M+Na]+,20.0,test,COc1ccccc1OCC(O)COC(N)=O +504654,CCCC[C@@H](O)[C@@H]1OC(=O)C(C)=C1C(=O)O,227.0925,[M-H]-,20.0,test,CCCC[C@@H](O)[C@@H]1OC(=O)C(C)=C1C(=O)O +504655,CCCC[C@@H](O)[C@@H]1OC(=O)C(C)=C1C(=O)O,227.0925,[M-H]-,20.0,test,CCCC[C@@H](O)[C@@H]1OC(=O)C(C)=C1C(=O)O +504656,CCCC[C@@H](O)[C@@H]1OC(=O)C(C)=C1C(=O)O,227.0925,[M-H]-,60.0,test,CCCC[C@@H](O)[C@@H]1OC(=O)C(C)=C1C(=O)O +504657,CCCC[C@@H](O)[C@@H]1OC(=O)C(C)=C1C(=O)O,227.0925,[M-H]-,30.0,test,CCCC[C@@H](O)[C@@H]1OC(=O)C(C)=C1C(=O)O +504658,CCCC[C@@H](O)[C@@H]1OC(=O)C(C)=C1C(=O)O,227.0925,[M-H]-,20.0,test,CCCC[C@@H](O)[C@@H]1OC(=O)C(C)=C1C(=O)O +504659,CCC[C@@H](O)[C@H](O)c1cc(OC)cc(=O)o1,273.09798,[M+FA]-,20.0,test,CCC[C@@H](O)[C@H](O)c1cc(OC)cc(=O)o1 +504660,CCC[C@@H](O)[C@H](O)c1cc(OC)cc(=O)o1,273.09798,[M+FA]-,60.0,test,CCC[C@@H](O)[C@H](O)c1cc(OC)cc(=O)o1 +504661,CCC[C@@H](O)[C@H](O)c1cc(OC)cc(=O)o1,273.09798,[M+FA]-,15.0,test,CCC[C@@H](O)[C@H](O)c1cc(OC)cc(=O)o1 +504662,CCC[C@@H](O)[C@H](O)c1cc(OC)cc(=O)o1,273.09798,[M+FA]-,20.0,test,CCC[C@@H](O)[C@H](O)c1cc(OC)cc(=O)o1 +504663,CCC[C@@H](O)[C@H](O)c1cc(OC)cc(=O)o1,229.10705,[M+H]+,20.0,test,CCC[C@@H](O)[C@H](O)c1cc(OC)cc(=O)o1 +504664,CCC[C@@H](O)[C@H](O)c1cc(OC)cc(=O)o1,229.10705,[M+H]+,20.0,test,CCC[C@@H](O)[C@H](O)c1cc(OC)cc(=O)o1 +504665,CCC[C@@H](O)[C@H](O)c1cc(OC)cc(=O)o1,229.10705,[M+H]+,60.0,test,CCC[C@@H](O)[C@H](O)c1cc(OC)cc(=O)o1 +504666,CCC[C@@H](O)[C@H](O)c1cc(OC)cc(=O)o1,229.10705,[M+H]+,15.0,test,CCC[C@@H](O)[C@H](O)c1cc(OC)cc(=O)o1 +504667,CCC[C@@H](O)[C@H](O)c1cc(OC)cc(=O)o1,229.10705,[M+H]+,20.0,test,CCC[C@@H](O)[C@H](O)c1cc(OC)cc(=O)o1 +504668,COc1cc(=O)oc(C(C)C(C)O)c1CO,193.08593,[M+H-2H2O]+,20.0,test,COc1cc(=O)oc(C(C)C(C)O)c1CO +504669,COc1cc(=O)oc(C(C)C(C)O)c1CO,193.08593,[M+H-2H2O]+,20.0,test,COc1cc(=O)oc(C(C)C(C)O)c1CO +504670,COc1cc(=O)oc(C(C)C(C)O)c1CO,193.08593,[M+H-2H2O]+,60.0,test,COc1cc(=O)oc(C(C)C(C)O)c1CO +504671,COc1cc(=O)oc(C(C)C(C)O)c1CO,193.08593,[M+H-2H2O]+,30.0,test,COc1cc(=O)oc(C(C)C(C)O)c1CO +504672,COc1cc(=O)oc(C(C)C(C)O)c1CO,193.08593,[M+H-2H2O]+,20.0,test,COc1cc(=O)oc(C(C)C(C)O)c1CO +504673,COc1cc(=O)oc(C(C)C(C)O)c1CO,229.10705,[M+H]+,20.0,test,COc1cc(=O)oc(C(C)C(C)O)c1CO +504674,COc1cc(=O)oc(C(C)C(C)O)c1CO,229.10705,[M+H]+,20.0,test,COc1cc(=O)oc(C(C)C(C)O)c1CO +504675,COc1cc(=O)oc(C(C)C(C)O)c1CO,229.10705,[M+H]+,60.0,test,COc1cc(=O)oc(C(C)C(C)O)c1CO +504676,COc1cc(=O)oc(C(C)C(C)O)c1CO,229.10705,[M+H]+,15.0,test,COc1cc(=O)oc(C(C)C(C)O)c1CO +504677,COc1cc(=O)oc(C(C)C(C)O)c1CO,229.10705,[M+H]+,20.0,test,COc1cc(=O)oc(C(C)C(C)O)c1CO +504678,COc1cc(=O)oc(C(C)C(C)O)c1CO,229.10705,[M+H]+,60.0,test,COc1cc(=O)oc(C(C)C(C)O)c1CO +504679,COc1cc(=O)oc(C(C)C(C)O)c1CO,229.10705,[M+H]+,15.0,test,COc1cc(=O)oc(C(C)C(C)O)c1CO +504680,COc1cc(=O)oc(C(C)C(C)O)c1CO,229.10705,[M+H]+,20.0,test,COc1cc(=O)oc(C(C)C(C)O)c1CO +504681,COc1cc(=O)oc(C(C)C(C)O)c1CO,251.08899,[M+Na]+,20.0,test,COc1cc(=O)oc(C(C)C(C)O)c1CO +504682,COc1cc(=O)oc(C(C)C(C)O)c1CO,251.08899,[M+Na]+,20.0,test,COc1cc(=O)oc(C(C)C(C)O)c1CO +504683,COc1cc(=O)oc(C(C)C(C)O)c1CO,251.08899,[M+Na]+,60.0,test,COc1cc(=O)oc(C(C)C(C)O)c1CO +504684,COc1cc(=O)oc(C(C)C(C)O)c1CO,251.08899,[M+Na]+,30.0,test,COc1cc(=O)oc(C(C)C(C)O)c1CO +504685,COc1cc(=O)oc(C(C)C(C)O)c1CO,251.08899,[M+Na]+,20.0,test,COc1cc(=O)oc(C(C)C(C)O)c1CO +504686,CC(C)(C)OC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O,254.11463,[M-H]-,20.0,test,CC(C)(C)OC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O +504687,CC(C)(C)OC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O,254.11463,[M-H]-,30.0,test,CC(C)(C)OC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O +504688,CC(C)(C)OC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O,256.12918,[M+H]+,20.0,test,CC(C)(C)OC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O +504689,CC(C)(C)OC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O,256.12918,[M+H]+,20.0,test,CC(C)(C)OC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O +504690,CC(C)(C)OC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O,256.12918,[M+H]+,60.0,test,CC(C)(C)OC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O +504691,CC(C)(C)OC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O,256.12918,[M+H]+,15.0,test,CC(C)(C)OC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O +504692,CC(C)(C)OC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O,256.12918,[M+H]+,20.0,test,CC(C)(C)OC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O +504693,CCOCCCNC(=S)NNC(=O)c1nn(C)cc1Cl,318.0797,[M-H]-,20.0,test,CCOCCCNC(=S)NNC(=O)c1nn(C)cc1Cl +504694,CCOCCCNC(=S)NNC(=O)c1nn(C)cc1Cl,318.0797,[M-H]-,20.0,test,CCOCCCNC(=S)NNC(=O)c1nn(C)cc1Cl +504695,CCOCCCNC(=S)NNC(=O)c1nn(C)cc1Cl,318.0797,[M-H]-,60.0,test,CCOCCCNC(=S)NNC(=O)c1nn(C)cc1Cl +504696,CCOCCCNC(=S)NNC(=O)c1nn(C)cc1Cl,318.0797,[M-H]-,30.0,test,CCOCCCNC(=S)NNC(=O)c1nn(C)cc1Cl +504697,CCOCCCNC(=S)NNC(=O)c1nn(C)cc1Cl,318.0797,[M-H]-,20.0,test,CCOCCCNC(=S)NNC(=O)c1nn(C)cc1Cl +504698,CCOCCCNC(=S)NNC(=O)c1nn(C)cc1Cl,318.0797,[M-H]-,20.0,test,CCOCCCNC(=S)NNC(=O)c1nn(C)cc1Cl +504699,CCOCCCNC(=S)NNC(=O)c1nn(C)cc1Cl,318.0797,[M-H]-,30.0,test,CCOCCCNC(=S)NNC(=O)c1nn(C)cc1Cl +504700,CCOCCCNC(=S)NNC(=O)c1nn(C)cc1Cl,318.0797,[M-H]-,60.0,test,CCOCCCNC(=S)NNC(=O)c1nn(C)cc1Cl +504701,CCOCCCNC(=S)NNC(=O)c1nn(C)cc1Cl,320.09425,[M+H]+,20.0,test,CCOCCCNC(=S)NNC(=O)c1nn(C)cc1Cl +504702,CCOCCCNC(=S)NNC(=O)c1nn(C)cc1Cl,320.09425,[M+H]+,20.0,test,CCOCCCNC(=S)NNC(=O)c1nn(C)cc1Cl +504703,CCOCCCNC(=S)NNC(=O)c1nn(C)cc1Cl,320.09425,[M+H]+,60.0,test,CCOCCCNC(=S)NNC(=O)c1nn(C)cc1Cl +504704,CCOCCCNC(=S)NNC(=O)c1nn(C)cc1Cl,320.09425,[M+H]+,15.0,test,CCOCCCNC(=S)NNC(=O)c1nn(C)cc1Cl +504705,CCOCCCNC(=S)NNC(=O)c1nn(C)cc1Cl,320.09425,[M+H]+,20.0,test,CCOCCCNC(=S)NNC(=O)c1nn(C)cc1Cl +504706,CC(C)CC1COCCN1C(=O)Nc1cnns1,269.10777,[M-H]-,20.0,test,CC(C)CC1COCCN1C(=O)Nc1cnns1 +504707,CC(C)CC1COCCN1C(=O)Nc1cnns1,269.10777,[M-H]-,20.0,test,CC(C)CC1COCCN1C(=O)Nc1cnns1 +504708,CC(C)CC1COCCN1C(=O)Nc1cnns1,269.10777,[M-H]-,60.0,test,CC(C)CC1COCCN1C(=O)Nc1cnns1 +504709,CC(C)CC1COCCN1C(=O)Nc1cnns1,269.10777,[M-H]-,30.0,test,CC(C)CC1COCCN1C(=O)Nc1cnns1 +504710,CC(C)CC1COCCN1C(=O)Nc1cnns1,269.10777,[M-H]-,20.0,test,CC(C)CC1COCCN1C(=O)Nc1cnns1 +504711,CC(C)CC1COCCN1C(=O)Nc1cnns1,269.10777,[M-H]-,60.0,test,CC(C)CC1COCCN1C(=O)Nc1cnns1 +504712,CC(C)CC1COCCN1C(=O)Nc1cnns1,269.10777,[M-H]-,30.0,test,CC(C)CC1COCCN1C(=O)Nc1cnns1 +504713,CC(C)CC1COCCN1C(=O)Nc1cnns1,269.10777,[M-H]-,20.0,test,CC(C)CC1COCCN1C(=O)Nc1cnns1 +504714,CC(C)CC1COCCN1C(=O)Nc1cnns1,271.12232,[M+H]+,20.0,test,CC(C)CC1COCCN1C(=O)Nc1cnns1 +504715,CC(C)CC1COCCN1C(=O)Nc1cnns1,271.12232,[M+H]+,20.0,test,CC(C)CC1COCCN1C(=O)Nc1cnns1 +504716,CC(C)CC1COCCN1C(=O)Nc1cnns1,271.12232,[M+H]+,60.0,test,CC(C)CC1COCCN1C(=O)Nc1cnns1 +504717,CC(C)CC1COCCN1C(=O)Nc1cnns1,271.12232,[M+H]+,15.0,test,CC(C)CC1COCCN1C(=O)Nc1cnns1 +504718,CC(C)CC1COCCN1C(=O)Nc1cnns1,271.12232,[M+H]+,20.0,test,CC(C)CC1COCCN1C(=O)Nc1cnns1 +504719,CC(C)CC1COCCN1C(=O)Nc1cnns1,271.12232,[M+H]+,60.0,test,CC(C)CC1COCCN1C(=O)Nc1cnns1 +504720,CC(C)CC1COCCN1C(=O)Nc1cnns1,271.12232,[M+H]+,20.0,test,CC(C)CC1COCCN1C(=O)Nc1cnns1 +504721,Cc1nnsc1C(=O)N1CCN(CC(C)O)CC1,271.12232,[M+H]+,15.0,test,Cc1nnsc1C(=O)N1CCN(CC(C)O)CC1 +504722,Cc1nnsc1C(=O)N1CCN(CC(C)O)CC1,271.12232,[M+H]+,15.0,test,Cc1nnsc1C(=O)N1CCN(CC(C)O)CC1 +504723,Cc1nnsc1C(=O)N1CCN(CC(C)O)CC1,271.12232,[M+H]+,20.0,test,Cc1nnsc1C(=O)N1CCN(CC(C)O)CC1 +504724,Cc1nnsc1C(=O)N1CCN(CC(C)O)CC1,271.12232,[M+H]+,60.0,test,Cc1nnsc1C(=O)N1CCN(CC(C)O)CC1 +504725,Cc1nnsc1C(=O)N1CCN(CC(C)O)CC1,271.12232,[M+H]+,15.0,test,Cc1nnsc1C(=O)N1CCN(CC(C)O)CC1 +504726,COCC(=O)N1CCN(S(=O)(=O)c2cn(C)cn2)CC1,303.11215,[M+H]+,20.0,test,COCC(=O)N1CCN(S(=O)(=O)c2cn(C)cn2)CC1 +504727,COCC(=O)N1CCN(S(=O)(=O)c2cn(C)cn2)CC1,303.11215,[M+H]+,20.0,test,COCC(=O)N1CCN(S(=O)(=O)c2cn(C)cn2)CC1 +504728,COCC(=O)N1CCN(S(=O)(=O)c2cn(C)cn2)CC1,303.11215,[M+H]+,60.0,test,COCC(=O)N1CCN(S(=O)(=O)c2cn(C)cn2)CC1 +504729,COCC(=O)N1CCN(S(=O)(=O)c2cn(C)cn2)CC1,303.11215,[M+H]+,30.0,test,COCC(=O)N1CCN(S(=O)(=O)c2cn(C)cn2)CC1 +504730,COCC(=O)N1CCN(S(=O)(=O)c2cn(C)cn2)CC1,303.11215,[M+H]+,20.0,test,COCC(=O)N1CCN(S(=O)(=O)c2cn(C)cn2)CC1 +504731,CCC(C)(C#N)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,306.11944,[M+FA]-,20.0,test,CCC(C)(C#N)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +504732,CCC(C)(C#N)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,306.11944,[M+FA]-,20.0,test,CCC(C)(C#N)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +504733,CCC(C)(C#N)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,306.11944,[M+FA]-,60.0,test,CCC(C)(C#N)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +504734,CCC(C)(C#N)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,306.11944,[M+FA]-,15.0,test,CCC(C)(C#N)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +504735,CCC(C)(C#N)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,306.11944,[M+FA]-,20.0,test,CCC(C)(C#N)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +504736,CC(C#N)C(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,306.11944,[M+FA]-,20.0,test,CC(C#N)C(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +504737,CC(C#N)C(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,306.11944,[M+FA]-,20.0,test,CC(C#N)C(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +504738,CC(C#N)C(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,306.11944,[M+FA]-,60.0,test,CC(C#N)C(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +504739,CC(C#N)C(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,306.11944,[M+FA]-,15.0,test,CC(C#N)C(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +504740,CC(C#N)C(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,306.11944,[M+FA]-,20.0,test,CC(C#N)C(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +504741,CC(C#N)C(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,279.15506,[M+NH4]+,20.0,test,CC(C#N)C(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +504742,CC(C#N)C(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,279.15506,[M+NH4]+,20.0,test,CC(C#N)C(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +504743,CC(C#N)C(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,279.15506,[M+NH4]+,60.0,test,CC(C#N)C(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +504744,CC(C#N)C(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,279.15506,[M+NH4]+,15.0,test,CC(C#N)C(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +504745,CC(C#N)C(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,279.15506,[M+NH4]+,20.0,test,CC(C#N)C(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +504746,CC(C)(C)OC(=O)N1C[C@@H](CO)O[C@@H](C(=O)O)C1,260.11396,[M-H]-,20.0,test,CC(C)(C)OC(=O)N1C[C@@H](CO)O[C@@H](C(=O)O)C1 +504747,CC(C)(C)OC(=O)N1C[C@@H](CO)O[C@@H](C(=O)O)C1,260.11396,[M-H]-,20.0,test,CC(C)(C)OC(=O)N1C[C@@H](CO)O[C@@H](C(=O)O)C1 +504748,CC(C)(C)OC(=O)N1C[C@@H](CO)O[C@@H](C(=O)O)C1,260.11396,[M-H]-,45.0,test,CC(C)(C)OC(=O)N1C[C@@H](CO)O[C@@H](C(=O)O)C1 +504749,CC(C)(C)OC(=O)N1C[C@@H](CO)O[C@@H](C(=O)O)C1,260.11396,[M-H]-,60.0,test,CC(C)(C)OC(=O)N1C[C@@H](CO)O[C@@H](C(=O)O)C1 +504750,CC(C)(C)OC(=O)N1C[C@@H](CO)O[C@@H](C(=O)O)C1,260.11396,[M-H]-,20.0,test,CC(C)(C)OC(=O)N1C[C@@H](CO)O[C@@H](C(=O)O)C1 +504751,CC(C)(C)OC(=O)N1C[C@@H](CO)O[C@@H](C(=O)O)C1,260.11396,[M-H]-,20.0,test,CC(C)(C)OC(=O)N1C[C@@H](CO)O[C@@H](C(=O)O)C1 +504752,CC(C)(C)OC(=O)N1C[C@@H](CO)O[C@@H](C(=O)O)C1,260.11396,[M-H]-,45.0,test,CC(C)(C)OC(=O)N1C[C@@H](CO)O[C@@H](C(=O)O)C1 +504753,CC(C)(C)OC(=O)N1C[C@@H](CO)O[C@@H](C(=O)O)C1,260.11396,[M-H]-,60.0,test,CC(C)(C)OC(=O)N1C[C@@H](CO)O[C@@H](C(=O)O)C1 +504754,Cc1nn(C)cc1C(C)NS(=O)(=O)N1CCOCC1,289.13289,[M+H]+,20.0,test,Cc1nn(C)cc1C(C)NS(=O)(=O)N1CCOCC1 +504755,Cc1nn(C)cc1C(C)NS(=O)(=O)N1CCOCC1,289.13289,[M+H]+,20.0,test,Cc1nn(C)cc1C(C)NS(=O)(=O)N1CCOCC1 +504756,Cc1nn(C)cc1C(C)NS(=O)(=O)N1CCOCC1,289.13289,[M+H]+,60.0,test,Cc1nn(C)cc1C(C)NS(=O)(=O)N1CCOCC1 +504757,Cc1nn(C)cc1C(C)NS(=O)(=O)N1CCOCC1,289.13289,[M+H]+,30.0,test,Cc1nn(C)cc1C(C)NS(=O)(=O)N1CCOCC1 +504758,Cc1nn(C)cc1C(C)NS(=O)(=O)N1CCOCC1,289.13289,[M+H]+,20.0,test,Cc1nn(C)cc1C(C)NS(=O)(=O)N1CCOCC1 +504759,Cc1nn(C)cc1C(C)NS(=O)(=O)N1CCOCC1,289.13289,[M+H]+,60.0,test,Cc1nn(C)cc1C(C)NS(=O)(=O)N1CCOCC1 +504760,Cc1nn(C)cc1C(C)NS(=O)(=O)N1CCOCC1,289.13289,[M+H]+,30.0,test,Cc1nn(C)cc1C(C)NS(=O)(=O)N1CCOCC1 +504761,Cc1nn(C)cc1C(C)NS(=O)(=O)N1CCOCC1,289.13289,[M+H]+,20.0,test,Cc1nn(C)cc1C(C)NS(=O)(=O)N1CCOCC1 +504762,Cc1nc(S(=O)(=O)N2CCCN(S(C)(=O)=O)CC2)cn1C,337.09987,[M+H]+,20.0,test,Cc1nc(S(=O)(=O)N2CCCN(S(C)(=O)=O)CC2)cn1C +504763,Cc1nc(S(=O)(=O)N2CCCN(S(C)(=O)=O)CC2)cn1C,337.09987,[M+H]+,20.0,test,Cc1nc(S(=O)(=O)N2CCCN(S(C)(=O)=O)CC2)cn1C +504764,Cc1nc(S(=O)(=O)N2CCCN(S(C)(=O)=O)CC2)cn1C,337.09987,[M+H]+,45.0,test,Cc1nc(S(=O)(=O)N2CCCN(S(C)(=O)=O)CC2)cn1C +504765,Cc1nc(S(=O)(=O)N2CCCN(S(C)(=O)=O)CC2)cn1C,337.09987,[M+H]+,60.0,test,Cc1nc(S(=O)(=O)N2CCCN(S(C)(=O)=O)CC2)cn1C +504766,Cc1nc(S(=O)(=O)N2CCCN(S(C)(=O)=O)CC2)cn1C,337.09987,[M+H]+,20.0,test,Cc1nc(S(=O)(=O)N2CCCN(S(C)(=O)=O)CC2)cn1C +504767,Cc1nc(S(=O)(=O)N2CCCN(S(C)(=O)=O)CC2)cn1C,337.09987,[M+H]+,45.0,test,Cc1nc(S(=O)(=O)N2CCCN(S(C)(=O)=O)CC2)cn1C +504768,Cc1nc(S(=O)(=O)N2CCCN(S(C)(=O)=O)CC2)cn1C,337.09987,[M+H]+,20.0,test,Cc1nc(S(=O)(=O)N2CCCN(S(C)(=O)=O)CC2)cn1C +504769,Cc1nc(S(=O)(=O)N2CCCN(S(C)(=O)=O)CC2)cn1C,337.09987,[M+H]+,60.0,test,Cc1nc(S(=O)(=O)N2CCCN(S(C)(=O)=O)CC2)cn1C +504770,C[C@@H]1CN[C@@H](C)CN1C(=O)OC(C)(C)C,215.1754,[M+H]+,20.0,test,C[C@@H]1CN[C@@H](C)CN1C(=O)OC(C)(C)C +504771,C[C@@H]1CN[C@@H](C)CN1C(=O)OC(C)(C)C,215.1754,[M+H]+,20.0,test,C[C@@H]1CN[C@@H](C)CN1C(=O)OC(C)(C)C +504772,C[C@@H]1CN[C@@H](C)CN1C(=O)OC(C)(C)C,215.1754,[M+H]+,60.0,test,C[C@@H]1CN[C@@H](C)CN1C(=O)OC(C)(C)C +504773,C[C@@H]1CN[C@@H](C)CN1C(=O)OC(C)(C)C,215.1754,[M+H]+,15.0,test,C[C@@H]1CN[C@@H](C)CN1C(=O)OC(C)(C)C +504774,C[C@@H]1CN[C@@H](C)CN1C(=O)OC(C)(C)C,215.1754,[M+H]+,20.0,test,C[C@@H]1CN[C@@H](C)CN1C(=O)OC(C)(C)C +504775,CC1(C)CN(C(=O)OC(C)(C)C)CCN1,215.1754,[M+H]+,20.0,test,CC1(C)CN(C(=O)OC(C)(C)C)CCN1 +504776,CC1(C)CN(C(=O)OC(C)(C)C)CCN1,215.1754,[M+H]+,20.0,test,CC1(C)CN(C(=O)OC(C)(C)C)CCN1 +504777,CC1(C)CN(C(=O)OC(C)(C)C)CCN1,215.1754,[M+H]+,60.0,test,CC1(C)CN(C(=O)OC(C)(C)C)CCN1 +504778,CC1(C)CN(C(=O)OC(C)(C)C)CCN1,215.1754,[M+H]+,15.0,test,CC1(C)CN(C(=O)OC(C)(C)C)CCN1 +504779,CC1(C)CN(C(=O)OC(C)(C)C)CCN1,215.1754,[M+H]+,20.0,test,CC1(C)CN(C(=O)OC(C)(C)C)CCN1 +504780,CC(C)(C)OC(=O)N1CCC(CN)CC1,215.1754,[M+H]+,20.0,test,CC(C)(C)OC(=O)N1CCC(CN)CC1 +504781,CC(C)(C)OC(=O)N1CCC(CN)CC1,215.1754,[M+H]+,20.0,test,CC(C)(C)OC(=O)N1CCC(CN)CC1 +504782,CC(C)(C)OC(=O)N1CCC(CN)CC1,215.1754,[M+H]+,60.0,test,CC(C)(C)OC(=O)N1CCC(CN)CC1 +504783,CC(C)(C)OC(=O)N1CCC(CN)CC1,215.1754,[M+H]+,15.0,test,CC(C)(C)OC(=O)N1CCC(CN)CC1 +504784,CC(C)(C)OC(=O)N1CCC(CN)CC1,215.1754,[M+H]+,20.0,test,CC(C)(C)OC(=O)N1CCC(CN)CC1 +504785,CC(=O)NCCCCNCCCNC(C)=O,230.1863,[M+H]+,20.0,test,CC(=O)NCCCCNCCCNC(C)=O +504786,CC(=O)NCCCCNCCCNC(C)=O,230.1863,[M+H]+,20.0,test,CC(=O)NCCCCNCCCNC(C)=O +504787,CC(=O)NCCCCNCCCNC(C)=O,230.1863,[M+H]+,60.0,test,CC(=O)NCCCCNCCCNC(C)=O +504788,CC(=O)NCCCCNCCCNC(C)=O,230.1863,[M+H]+,30.0,test,CC(=O)NCCCCNCCCNC(C)=O +504789,CC(=O)NCCCCNCCCNC(C)=O,230.1863,[M+H]+,20.0,test,CC(=O)NCCCCNCCCNC(C)=O +504790,CC(=O)NCCCCNCCCNC(C)=O,230.1863,[M+H]+,60.0,test,CC(=O)NCCCCNCCCNC(C)=O +504791,CC(=O)NCCCCNCCCNC(C)=O,230.1863,[M+H]+,30.0,test,CC(=O)NCCCCNCCCNC(C)=O +504792,CC(=O)NCCCCNCCCNC(C)=O,230.1863,[M+H]+,20.0,test,CC(=O)NCCCCNCCCNC(C)=O +504793,O=C(Nc1cnc(Cl)nc1)c1cc(F)c(F)cc1,268.00947,[M-H]-,20.0,test,O=C(Nc1cnc(Cl)nc1)c1ccc(F)c(F)c1 +504794,O=C(Nc1cnc(Cl)nc1)c1cc(F)c(F)cc1,268.00947,[M-H]-,20.0,test,O=C(Nc1cnc(Cl)nc1)c1ccc(F)c(F)c1 +504795,O=C(Nc1cnc(Cl)nc1)c1cc(F)c(F)cc1,268.00947,[M-H]-,60.0,test,O=C(Nc1cnc(Cl)nc1)c1ccc(F)c(F)c1 +504796,O=C(Nc1cnc(Cl)nc1)c1cc(F)c(F)cc1,268.00947,[M-H]-,20.0,test,O=C(Nc1cnc(Cl)nc1)c1ccc(F)c(F)c1 +504797,O=C(Nc1cnc(Cl)nc1)c1cc(F)c(F)cc1,268.00947,[M-H]-,45.0,test,O=C(Nc1cnc(Cl)nc1)c1ccc(F)c(F)c1 +504798,O=C(Nc1cnc(Cl)nc1)c1cc(F)c(F)cc1,268.00947,[M-H]-,60.0,test,O=C(Nc1cnc(Cl)nc1)c1ccc(F)c(F)c1 +504799,O=C(Nc1cnc(Cl)nc1)c1cc(F)c(F)cc1,268.00947,[M-H]-,20.0,test,O=C(Nc1cnc(Cl)nc1)c1ccc(F)c(F)c1 +504800,O=C(Nc1cnc(Cl)nc1)c1cc(F)c(F)cc1,268.00947,[M-H]-,45.0,test,O=C(Nc1cnc(Cl)nc1)c1ccc(F)c(F)c1 +504801,O=C(Nc1cnc(Cl)nc1)c1cc(F)c(F)cc1,303.98615,[M+Cl]-,20.0,test,O=C(Nc1cnc(Cl)nc1)c1ccc(F)c(F)c1 +504802,O=C(Nc1cnc(Cl)nc1)c1cc(F)c(F)cc1,303.98615,[M+Cl]-,20.0,test,O=C(Nc1cnc(Cl)nc1)c1ccc(F)c(F)c1 +504803,O=C(Nc1cnc(Cl)nc1)c1cc(F)c(F)cc1,303.98615,[M+Cl]-,60.0,test,O=C(Nc1cnc(Cl)nc1)c1ccc(F)c(F)c1 +504804,O=C(O)c1c(C(F)(F)F)c2ccccc2nc1,240.02779,[M-H]-,20.0,test,O=C(O)c1cnc2ccccc2c1C(F)(F)F +504805,O=C(O)c1c(C(F)(F)F)c2ccccc2nc1,240.02779,[M-H]-,20.0,test,O=C(O)c1cnc2ccccc2c1C(F)(F)F +504806,O=C(O)c1c(C(F)(F)F)c2ccccc2nc1,240.02779,[M-H]-,60.0,test,O=C(O)c1cnc2ccccc2c1C(F)(F)F +504807,O=C(O)c1c(C(F)(F)F)c2ccccc2nc1,240.02779,[M-H]-,15.0,test,O=C(O)c1cnc2ccccc2c1C(F)(F)F +504808,O=C(O)c1c(C(F)(F)F)c2ccccc2nc1,240.02779,[M-H]-,20.0,test,O=C(O)c1cnc2ccccc2c1C(F)(F)F +504809,O=C(O)c1c(C(F)(F)F)c2ccccc2nc1,240.02779,[M-H]-,60.0,test,O=C(O)c1cnc2ccccc2c1C(F)(F)F +504810,O=C(O)c1c(C(F)(F)F)c2ccccc2nc1,240.02779,[M-H]-,15.0,test,O=C(O)c1cnc2ccccc2c1C(F)(F)F +504811,O=C(O)c1c(C(F)(F)F)c2ccccc2nc1,240.02779,[M-H]-,20.0,test,O=C(O)c1cnc2ccccc2c1C(F)(F)F +504812,O=C(O)c1c2cccc(C(F)(F)F)c2cnc1,240.02779,[M-H]-,20.0,test,O=C(O)c1cncc2c(C(F)(F)F)cccc12 +504813,O=C(O)c1c2cccc(C(F)(F)F)c2cnc1,240.02779,[M-H]-,20.0,test,O=C(O)c1cncc2c(C(F)(F)F)cccc12 +504814,O=C(O)c1c2cccc(C(F)(F)F)c2cnc1,240.02779,[M-H]-,15.0,test,O=C(O)c1cncc2c(C(F)(F)F)cccc12 +504815,O=C(O)c1c2cccc(C(F)(F)F)c2cnc1,240.02779,[M-H]-,60.0,test,O=C(O)c1cncc2c(C(F)(F)F)cccc12 +504816,O=C(O)c1c2cccc(C(F)(F)F)c2cnc1,240.02779,[M-H]-,30.0,test,O=C(O)c1cncc2c(C(F)(F)F)cccc12 +504817,O=C(O)c1c2cccc(C(F)(F)F)c2cnc1,240.02779,[M-H]-,20.0,test,O=C(O)c1cncc2c(C(F)(F)F)cccc12 +504818,O=C(O)c1c2cccc(C(F)(F)F)c2cnc1,240.02779,[M-H]-,60.0,test,O=C(O)c1cncc2c(C(F)(F)F)cccc12 +504819,O=C(O)c1c2cccc(C(F)(F)F)c2cnc1,240.02779,[M-H]-,20.0,test,O=C(O)c1cncc2c(C(F)(F)F)cccc12 +504820,O=C(O)c1c(C(F)(F)F)c2ccccc2nc1,242.04234,[M+H]+,20.0,test,O=C(O)c1cnc2ccccc2c1C(F)(F)F +504821,O=C(O)c1c(C(F)(F)F)c2ccccc2nc1,242.04234,[M+H]+,20.0,test,O=C(O)c1cnc2ccccc2c1C(F)(F)F +504822,O=C(O)c1c(C(F)(F)F)c2ccccc2nc1,242.04234,[M+H]+,60.0,test,O=C(O)c1cnc2ccccc2c1C(F)(F)F +504823,O=C(O)c1c(C(F)(F)F)c2ccccc2nc1,242.04234,[M+H]+,20.0,test,O=C(O)c1cnc2ccccc2c1C(F)(F)F +504824,O=C(O)c1c(C(F)(F)F)c2ccccc2nc1,242.04234,[M+H]+,45.0,test,O=C(O)c1cnc2ccccc2c1C(F)(F)F +504825,O=C(O)c1c(C(F)(F)F)c2ccccc2nc1,242.04234,[M+H]+,60.0,test,O=C(O)c1cnc2ccccc2c1C(F)(F)F +504826,O=C(O)c1c(C(F)(F)F)c2ccccc2nc1,242.04234,[M+H]+,20.0,test,O=C(O)c1cnc2ccccc2c1C(F)(F)F +504827,O=C(O)c1c(C(F)(F)F)c2ccccc2nc1,242.04234,[M+H]+,45.0,test,O=C(O)c1cnc2ccccc2c1C(F)(F)F +504828,O=C(O)c1c2cccc(C(F)(F)F)c2cnc1,242.04234,[M+H]+,20.0,test,O=C(O)c1cncc2c(C(F)(F)F)cccc12 +504829,O=C(O)c1c2cccc(C(F)(F)F)c2cnc1,242.04234,[M+H]+,20.0,test,O=C(O)c1cncc2c(C(F)(F)F)cccc12 +504830,O=C(O)c1c2cccc(C(F)(F)F)c2cnc1,242.04234,[M+H]+,60.0,test,O=C(O)c1cncc2c(C(F)(F)F)cccc12 +504831,O=C(O)c1c2cccc(C(F)(F)F)c2cnc1,242.04234,[M+H]+,20.0,test,O=C(O)c1cncc2c(C(F)(F)F)cccc12 +504832,O=C(O)c1c2cccc(C(F)(F)F)c2cnc1,242.04234,[M+H]+,60.0,test,O=C(O)c1cncc2c(C(F)(F)F)cccc12 +504833,O=C(O)c1c2cccc(C(F)(F)F)c2cnc1,242.04234,[M+H]+,20.0,test,O=C(O)c1cncc2c(C(F)(F)F)cccc12 +504834,O=C1c2ncccc2-c2c1nccc2,183.05529,[M+H]+,20.0,test,O=C1c2ncccc2-c2cccnc21 +504835,O=C1c2ncccc2-c2c1nccc2,183.05529,[M+H]+,20.0,test,O=C1c2ncccc2-c2cccnc21 +504836,O=C1c2ncccc2-c2c1nccc2,183.05529,[M+H]+,60.0,test,O=C1c2ncccc2-c2cccnc21 +504837,O=C1c2ncccc2-c2c1nccc2,183.05529,[M+H]+,20.0,test,O=C1c2ncccc2-c2cccnc21 +504838,O=C1c2ncccc2-c2c1nccc2,183.05529,[M+H]+,60.0,test,O=C1c2ncccc2-c2cccnc21 +504839,O=c1ccc2c(cc3occc3c2O)o1,201.01933,[M-H]-,20.0,test,O=c1ccc2c(O)c3ccoc3cc2o1 +504840,O=c1ccc2c(cc3occc3c2O)o1,201.01933,[M-H]-,20.0,test,O=c1ccc2c(O)c3ccoc3cc2o1 +504841,O=c1ccc2c(cc3occc3c2O)o1,201.01933,[M-H]-,60.0,test,O=c1ccc2c(O)c3ccoc3cc2o1 +504842,O=c1ccc2c(cc3occc3c2O)o1,201.01933,[M-H]-,20.0,test,O=c1ccc2c(O)c3ccoc3cc2o1 +504843,O=c1ccc2c(cc3occc3c2O)o1,201.01933,[M-H]-,45.0,test,O=c1ccc2c(O)c3ccoc3cc2o1 +504844,O=C(O)c1c(C(F)(F)F)n(-c2ccccc2)nc1,255.03869,[M-H]-,20.0,test,O=C(O)c1cnn(-c2ccccc2)c1C(F)(F)F +504845,O=C(O)c1c(C(F)(F)F)n(-c2ccccc2)nc1,255.03869,[M-H]-,20.0,test,O=C(O)c1cnn(-c2ccccc2)c1C(F)(F)F +504846,O=C(O)c1c(C(F)(F)F)n(-c2ccccc2)nc1,255.03869,[M-H]-,60.0,test,O=C(O)c1cnn(-c2ccccc2)c1C(F)(F)F +504847,O=C(O)c1c(C(F)(F)F)n(-c2ccccc2)nc1,255.03869,[M-H]-,15.0,test,O=C(O)c1cnn(-c2ccccc2)c1C(F)(F)F +504848,O=C(O)c1c(C(F)(F)F)n(-c2ccccc2)nc1,255.03869,[M-H]-,20.0,test,O=C(O)c1cnn(-c2ccccc2)c1C(F)(F)F +504849,O=C(O)c1cnn(-c2ccccc2)c1C(F)(F)F,255.03869,[M-H]-,20.0,test,O=C(O)c1cnn(-c2ccccc2)c1C(F)(F)F +504850,O=C(O)c1cnn(-c2ccccc2)c1C(F)(F)F,255.03869,[M-H]-,20.0,test,O=C(O)c1cnn(-c2ccccc2)c1C(F)(F)F +504851,O=C(O)c1cnn(-c2ccccc2)c1C(F)(F)F,255.03869,[M-H]-,60.0,test,O=C(O)c1cnn(-c2ccccc2)c1C(F)(F)F +504852,O=C(O)c1cnn(-c2ccccc2)c1C(F)(F)F,255.03869,[M-H]-,15.0,test,O=C(O)c1cnn(-c2ccccc2)c1C(F)(F)F +504853,O=C(O)c1cnn(-c2ccccc2)c1C(F)(F)F,255.03869,[M-H]-,20.0,test,O=C(O)c1cnn(-c2ccccc2)c1C(F)(F)F +504854,O=C(O)c1cnn(-c2ccccc2)c1C(F)(F)F,255.03869,[M-H]-,20.0,test,O=C(O)c1cnn(-c2ccccc2)c1C(F)(F)F +504855,O=C(O)c1cnn(-c2ccccc2)c1C(F)(F)F,255.03869,[M-H]-,15.0,test,O=C(O)c1cnn(-c2ccccc2)c1C(F)(F)F +504856,O=C(O)c1cnn(-c2ccccc2)c1C(F)(F)F,255.03869,[M-H]-,60.0,test,O=C(O)c1cnn(-c2ccccc2)c1C(F)(F)F +504857,CC(=O)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1,255.03869,[M-H]-,20.0,test,CC(=O)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 +504858,CC(=O)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1,255.03869,[M-H]-,20.0,test,CC(=O)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 +504859,CC(=O)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1,255.03869,[M-H]-,60.0,test,CC(=O)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 +504860,CC(=O)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1,255.03869,[M-H]-,30.0,test,CC(=O)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 +504861,CC(=O)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1,255.03869,[M-H]-,20.0,test,CC(=O)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 +504862,CC(=O)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1,255.03869,[M-H]-,30.0,test,CC(=O)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 +504863,CC(=O)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1,255.03869,[M-H]-,20.0,test,CC(=O)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 +504864,CC(=O)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1,255.03869,[M-H]-,60.0,test,CC(=O)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 +504865,O=C(O)C1(c2cc(C(F)(F)F)cc(F)c2)CC1,247.03877,[M-H]-,20.0,test,O=C(O)C1(c2cc(F)cc(C(F)(F)F)c2)CC1 +504866,O=C(O)C1(c2cc(C(F)(F)F)cc(F)c2)CC1,247.03877,[M-H]-,20.0,test,O=C(O)C1(c2cc(F)cc(C(F)(F)F)c2)CC1 +504867,O=C(O)C1(c2cc(C(F)(F)F)cc(F)c2)CC1,247.03877,[M-H]-,60.0,test,O=C(O)C1(c2cc(F)cc(C(F)(F)F)c2)CC1 +504868,O=C(O)C1(c2cc(C(F)(F)F)cc(F)c2)CC1,247.03877,[M-H]-,15.0,test,O=C(O)C1(c2cc(F)cc(C(F)(F)F)c2)CC1 +504869,O=C(O)C1(c2cc(C(F)(F)F)cc(F)c2)CC1,247.03877,[M-H]-,20.0,test,O=C(O)C1(c2cc(F)cc(C(F)(F)F)c2)CC1 +504870,O=C(O)C1(c2cc(C(F)(F)F)cc(F)c2)CC1,247.03877,[M-H]-,60.0,test,O=C(O)C1(c2cc(F)cc(C(F)(F)F)c2)CC1 +504871,O=C(O)C1(c2cc(C(F)(F)F)cc(F)c2)CC1,247.03877,[M-H]-,15.0,test,O=C(O)C1(c2cc(F)cc(C(F)(F)F)c2)CC1 +504872,O=C(O)C1(c2cc(C(F)(F)F)cc(F)c2)CC1,247.03877,[M-H]-,20.0,test,O=C(O)C1(c2cc(F)cc(C(F)(F)F)c2)CC1 +504873,O=C(Nc1[nH]c(=O)ncc1I)c1ccccc1,339.95885,[M-H]-,20.0,test,O=C(Nc1[nH]c(=O)ncc1I)c1ccccc1 +504874,O=C(Nc1[nH]c(=O)ncc1I)c1ccccc1,339.95885,[M-H]-,20.0,test,O=C(Nc1[nH]c(=O)ncc1I)c1ccccc1 +504875,O=C(Nc1[nH]c(=O)ncc1I)c1ccccc1,339.95885,[M-H]-,45.0,test,O=C(Nc1[nH]c(=O)ncc1I)c1ccccc1 +504876,O=C(Nc1[nH]c(=O)ncc1I)c1ccccc1,339.95885,[M-H]-,60.0,test,O=C(Nc1[nH]c(=O)ncc1I)c1ccccc1 +504877,O=C(Nc1[nH]c(=O)ncc1I)c1ccccc1,339.95885,[M-H]-,20.0,test,O=C(Nc1[nH]c(=O)ncc1I)c1ccccc1 +504878,O=C(Nc1[nH]c(=O)ncc1I)c1ccccc1,339.95885,[M-H]-,45.0,test,O=C(Nc1[nH]c(=O)ncc1I)c1ccccc1 +504879,O=C(Nc1[nH]c(=O)ncc1I)c1ccccc1,339.95885,[M-H]-,60.0,test,O=C(Nc1[nH]c(=O)ncc1I)c1ccccc1 +504880,O=C(Nc1[nH]c(=O)ncc1I)c1ccccc1,339.95885,[M-H]-,20.0,test,O=C(Nc1[nH]c(=O)ncc1I)c1ccccc1 +504881,O=C(Nc1[nH]c(=O)ncc1I)c1ccccc1,341.9734,[M+H]+,20.0,test,O=C(Nc1[nH]c(=O)ncc1I)c1ccccc1 +504882,O=C(Nc1[nH]c(=O)ncc1I)c1ccccc1,341.9734,[M+H]+,20.0,test,O=C(Nc1[nH]c(=O)ncc1I)c1ccccc1 +504883,O=C(Nc1[nH]c(=O)ncc1I)c1ccccc1,341.9734,[M+H]+,60.0,test,O=C(Nc1[nH]c(=O)ncc1I)c1ccccc1 +504884,O=C(Nc1[nH]c(=O)ncc1I)c1ccccc1,341.9734,[M+H]+,30.0,test,O=C(Nc1[nH]c(=O)ncc1I)c1ccccc1 +504885,O=C(Nc1[nH]c(=O)ncc1I)c1ccccc1,341.9734,[M+H]+,20.0,test,O=C(Nc1[nH]c(=O)ncc1I)c1ccccc1 +504886,O=C(Nc1[nH]c(=O)ncc1I)c1ccccc1,341.9734,[M+H]+,60.0,test,O=C(Nc1[nH]c(=O)ncc1I)c1ccccc1 +504887,O=C(Nc1[nH]c(=O)ncc1I)c1ccccc1,341.9734,[M+H]+,20.0,test,O=C(Nc1[nH]c(=O)ncc1I)c1ccccc1 +504888,O=C(Nc1[nH]c(=O)ncc1I)c1ccccc1,341.9734,[M+H]+,30.0,test,O=C(Nc1[nH]c(=O)ncc1I)c1ccccc1 +504889,CCOC(=O)c1nc2c(C#N)cccn2c1I,341.9734,[M+H]+,20.0,test,CCOC(=O)c1nc2c(C#N)cccn2c1I +504890,CCOC(=O)c1nc2c(C#N)cccn2c1I,341.9734,[M+H]+,20.0,test,CCOC(=O)c1nc2c(C#N)cccn2c1I +504891,CCOC(=O)c1nc2c(C#N)cccn2c1I,341.9734,[M+H]+,30.0,test,CCOC(=O)c1nc2c(C#N)cccn2c1I +504892,CCOC(=O)c1nc2c(C#N)cccn2c1I,341.9734,[M+H]+,60.0,test,CCOC(=O)c1nc2c(C#N)cccn2c1I +504893,CCOC(=O)c1nc2c(C#N)cccn2c1I,341.9734,[M+H]+,15.0,test,CCOC(=O)c1nc2c(C#N)cccn2c1I +504894,CCOC(=O)c1nc2c(C#N)cccn2c1I,341.9734,[M+H]+,20.0,test,CCOC(=O)c1nc2c(C#N)cccn2c1I +504895,CCOC(=O)c1nc2c(C#N)cccn2c1I,341.9734,[M+H]+,60.0,test,CCOC(=O)c1nc2c(C#N)cccn2c1I +504896,CCOC(=O)c1nc2c(C#N)cccn2c1I,341.9734,[M+H]+,20.0,test,CCOC(=O)c1nc2c(C#N)cccn2c1I +504897,O=C(O)CSc1nnc(-c2ccc3c(c2)OCO3)o1,279.00812,[M-H]-,20.0,test,O=C(O)CSc1nnc(-c2ccc3c(c2)OCO3)o1 +504898,O=C(O)CSc1nnc(-c2ccc3c(c2)OCO3)o1,279.00812,[M-H]-,20.0,test,O=C(O)CSc1nnc(-c2ccc3c(c2)OCO3)o1 +504899,O=C(O)CSc1nnc(-c2ccc3c(c2)OCO3)o1,279.00812,[M-H]-,60.0,test,O=C(O)CSc1nnc(-c2ccc3c(c2)OCO3)o1 +504900,O=C(O)CSc1nnc(-c2ccc3c(c2)OCO3)o1,279.00812,[M-H]-,15.0,test,O=C(O)CSc1nnc(-c2ccc3c(c2)OCO3)o1 +504901,O=C(O)CSc1nnc(-c2ccc3c(c2)OCO3)o1,279.00812,[M-H]-,20.0,test,O=C(O)CSc1nnc(-c2ccc3c(c2)OCO3)o1 +504902,O=C(O)CSc1nnc(-c2ccc3c(c2)OCO3)o1,281.02267,[M+H]+,20.0,test,O=C(O)CSc1nnc(-c2ccc3c(c2)OCO3)o1 +504903,O=C(O)CSc1nnc(-c2ccc3c(c2)OCO3)o1,281.02267,[M+H]+,20.0,test,O=C(O)CSc1nnc(-c2ccc3c(c2)OCO3)o1 +504904,O=C(O)CSc1nnc(-c2ccc3c(c2)OCO3)o1,281.02267,[M+H]+,60.0,test,O=C(O)CSc1nnc(-c2ccc3c(c2)OCO3)o1 +504905,O=C(O)CSc1nnc(-c2ccc3c(c2)OCO3)o1,281.02267,[M+H]+,30.0,test,O=C(O)CSc1nnc(-c2ccc3c(c2)OCO3)o1 +504906,O=C(O)CSc1nnc(-c2ccc3c(c2)OCO3)o1,281.02267,[M+H]+,20.0,test,O=C(O)CSc1nnc(-c2ccc3c(c2)OCO3)o1 +504907,O=C(O)CSc1nnc(-c2ccc3c(c2)OCO3)o1,281.02267,[M+H]+,30.0,test,O=C(O)CSc1nnc(-c2ccc3c(c2)OCO3)o1 +504908,O=C(O)CSc1nnc(-c2ccc3c(c2)OCO3)o1,281.02267,[M+H]+,60.0,test,O=C(O)CSc1nnc(-c2ccc3c(c2)OCO3)o1 +504909,O=C(O)CSc1nnc(-c2ccc3c(c2)OCO3)o1,281.02267,[M+H]+,20.0,test,O=C(O)CSc1nnc(-c2ccc3c(c2)OCO3)o1 +504910,O=C(O)c1ccc(-c2ccc(O)cc2)s1,219.01214,[M-H]-,20.0,test,O=C(O)c1ccc(-c2ccc(O)cc2)s1 +504911,O=C(O)c1ccc(-c2ccc(O)cc2)s1,219.01214,[M-H]-,20.0,test,O=C(O)c1ccc(-c2ccc(O)cc2)s1 +504912,O=C(O)c1ccc(-c2ccc(O)cc2)s1,219.01214,[M-H]-,60.0,test,O=C(O)c1ccc(-c2ccc(O)cc2)s1 +504913,O=C(O)c1ccc(-c2ccc(O)cc2)s1,219.01214,[M-H]-,30.0,test,O=C(O)c1ccc(-c2ccc(O)cc2)s1 +504914,O=C(O)c1ccc(-c2ccc(O)cc2)s1,219.01214,[M-H]-,20.0,test,O=C(O)c1ccc(-c2ccc(O)cc2)s1 +504915,O=C(O)c1ccc(-c2ccc(O)cc2)s1,219.01214,[M-H]-,20.0,test,O=C(O)c1ccc(-c2ccc(O)cc2)s1 +504916,O=C(O)c1ccc(-c2ccc(O)cc2)s1,219.01214,[M-H]-,20.0,test,O=C(O)c1ccc(-c2ccc(O)cc2)s1 +504917,O=C(O)c1ccc(-c2ccc(O)cc2)s1,219.01214,[M-H]-,60.0,test,O=C(O)c1ccc(-c2ccc(O)cc2)s1 +504918,O=C(O)c1ccc(-c2ccc(O)cc2)s1,219.01214,[M-H]-,30.0,test,O=C(O)c1ccc(-c2ccc(O)cc2)s1 +504919,O=C(O)c1ccc(-c2ccc(O)cc2)s1,219.01214,[M-H]-,20.0,test,O=C(O)c1ccc(-c2ccc(O)cc2)s1 +504920,O=C(O)c1c(S(=O)(=O)c2ccccc2)occ1,251.00197,[M-H]-,20.0,test,O=C(O)c1ccoc1S(=O)(=O)c1ccccc1 +504921,O=C(O)c1c(S(=O)(=O)c2ccccc2)occ1,251.00197,[M-H]-,20.0,test,O=C(O)c1ccoc1S(=O)(=O)c1ccccc1 +504922,O=C(O)c1c(S(=O)(=O)c2ccccc2)occ1,251.00197,[M-H]-,60.0,test,O=C(O)c1ccoc1S(=O)(=O)c1ccccc1 +504923,O=C(O)c1c(S(=O)(=O)c2ccccc2)occ1,251.00197,[M-H]-,15.0,test,O=C(O)c1ccoc1S(=O)(=O)c1ccccc1 +504924,O=C(O)c1c(S(=O)(=O)c2ccccc2)occ1,251.00197,[M-H]-,20.0,test,O=C(O)c1ccoc1S(=O)(=O)c1ccccc1 +504925,O=C(O)c1c(S(=O)(=O)c2ccccc2)occ1,253.01652,[M+H]+,20.0,test,O=C(O)c1ccoc1S(=O)(=O)c1ccccc1 +504926,O=C(O)c1c(S(=O)(=O)c2ccccc2)occ1,253.01652,[M+H]+,20.0,test,O=C(O)c1ccoc1S(=O)(=O)c1ccccc1 +504927,O=C(O)c1c(S(=O)(=O)c2ccccc2)occ1,253.01652,[M+H]+,60.0,test,O=C(O)c1ccoc1S(=O)(=O)c1ccccc1 +504928,O=C(O)c1c(S(=O)(=O)c2ccccc2)occ1,253.01652,[M+H]+,30.0,test,O=C(O)c1ccoc1S(=O)(=O)c1ccccc1 +504929,O=C(O)c1c(S(=O)(=O)c2ccccc2)occ1,253.01652,[M+H]+,20.0,test,O=C(O)c1ccoc1S(=O)(=O)c1ccccc1 +504930,O=C(O)c1c(S(=O)(=O)c2ccccc2)occ1,274.99846,[M+Na]+,20.0,test,O=C(O)c1ccoc1S(=O)(=O)c1ccccc1 +504931,O=C(O)c1c(S(=O)(=O)c2ccccc2)occ1,274.99846,[M+Na]+,60.0,test,O=C(O)c1ccoc1S(=O)(=O)c1ccccc1 +504932,O=C(O)c1c(S(=O)(=O)c2ccccc2)occ1,274.99846,[M+Na]+,30.0,test,O=C(O)c1ccoc1S(=O)(=O)c1ccccc1 +504933,O=C(O)c1c(S(=O)(=O)c2ccccc2)occ1,274.99846,[M+Na]+,20.0,test,O=C(O)c1ccoc1S(=O)(=O)c1ccccc1 +504934,COCc1nn2c(-c3ccc(Br)s3)ccnc2n1,324.97532,[M+H]+,20.0,test,COCc1nc2nccc(-c3ccc(Br)s3)n2n1 +504935,COCc1nn2c(-c3ccc(Br)s3)ccnc2n1,324.97532,[M+H]+,20.0,test,COCc1nc2nccc(-c3ccc(Br)s3)n2n1 +504936,COCc1nn2c(-c3ccc(Br)s3)ccnc2n1,324.97532,[M+H]+,60.0,test,COCc1nc2nccc(-c3ccc(Br)s3)n2n1 +504937,COCc1nn2c(-c3ccc(Br)s3)ccnc2n1,324.97532,[M+H]+,30.0,test,COCc1nc2nccc(-c3ccc(Br)s3)n2n1 +504938,COCc1nn2c(-c3ccc(Br)s3)ccnc2n1,324.97532,[M+H]+,20.0,test,COCc1nc2nccc(-c3ccc(Br)s3)n2n1 +504939,COCc1nc2nccc(-c3ccc(Br)s3)n2n1,324.97532,[M+H]+,30.0,test,COCc1nc2nccc(-c3ccc(Br)s3)n2n1 +504940,COCc1nc2nccc(-c3ccc(Br)s3)n2n1,324.97532,[M+H]+,30.0,test,COCc1nc2nccc(-c3ccc(Br)s3)n2n1 +504941,COCc1nc2nccc(-c3ccc(Br)s3)n2n1,324.97532,[M+H]+,20.0,test,COCc1nc2nccc(-c3ccc(Br)s3)n2n1 +504942,COCc1nc2nccc(-c3ccc(Br)s3)n2n1,324.97532,[M+H]+,60.0,test,COCc1nc2nccc(-c3ccc(Br)s3)n2n1 +504943,COCc1nc2nccc(-c3ccc(Br)s3)n2n1,324.97532,[M+H]+,30.0,test,COCc1nc2nccc(-c3ccc(Br)s3)n2n1 +504944,O=C(O)c1nn2c(C(F)F)cc(C3CC3)nc2c1,252.05901,[M-H]-,20.0,test,O=C(O)c1cc2nc(C3CC3)cc(C(F)F)n2n1 +504945,O=C(O)c1nn2c(C(F)F)cc(C3CC3)nc2c1,252.05901,[M-H]-,20.0,test,O=C(O)c1cc2nc(C3CC3)cc(C(F)F)n2n1 +504946,O=C(O)c1nn2c(C(F)F)cc(C3CC3)nc2c1,252.05901,[M-H]-,60.0,test,O=C(O)c1cc2nc(C3CC3)cc(C(F)F)n2n1 +504947,O=C(O)c1nn2c(C(F)F)cc(C3CC3)nc2c1,252.05901,[M-H]-,15.0,test,O=C(O)c1cc2nc(C3CC3)cc(C(F)F)n2n1 +504948,O=C(O)c1nn2c(C(F)F)cc(C3CC3)nc2c1,252.05901,[M-H]-,20.0,test,O=C(O)c1cc2nc(C3CC3)cc(C(F)F)n2n1 +504949,O=C(O)c1nn2c(C(F)F)cc(C3CC3)nc2c1,254.07356,[M+H]+,20.0,test,O=C(O)c1cc2nc(C3CC3)cc(C(F)F)n2n1 +504950,O=C(O)c1nn2c(C(F)F)cc(C3CC3)nc2c1,254.07356,[M+H]+,20.0,test,O=C(O)c1cc2nc(C3CC3)cc(C(F)F)n2n1 +504951,O=C(O)c1nn2c(C(F)F)cc(C3CC3)nc2c1,254.07356,[M+H]+,30.0,test,O=C(O)c1cc2nc(C3CC3)cc(C(F)F)n2n1 +504952,O=C(O)c1nn2c(C(F)F)cc(C3CC3)nc2c1,254.07356,[M+H]+,60.0,test,O=C(O)c1cc2nc(C3CC3)cc(C(F)F)n2n1 +504953,O=C(O)c1nn2c(C(F)F)cc(C3CC3)nc2c1,254.07356,[M+H]+,20.0,test,O=C(O)c1cc2nc(C3CC3)cc(C(F)F)n2n1 +504954,O=C(O)c1c2nc(C3CC3)cc(C(F)F)n2nc1,236.063,[M+H-H2O]+,45.0,test,O=C(O)c1cnn2c(C(F)F)cc(C3CC3)nc12 +504955,O=C(O)c1c2nc(C3CC3)cc(C(F)F)n2nc1,236.063,[M+H-H2O]+,45.0,test,O=C(O)c1cnn2c(C(F)F)cc(C3CC3)nc12 +504956,O=C(O)c1c2nc(C3CC3)cc(C(F)F)n2nc1,236.063,[M+H-H2O]+,20.0,test,O=C(O)c1cnn2c(C(F)F)cc(C3CC3)nc12 +504957,O=C(O)c1c2nc(C3CC3)cc(C(F)F)n2nc1,236.063,[M+H-H2O]+,60.0,test,O=C(O)c1cnn2c(C(F)F)cc(C3CC3)nc12 +504958,O=C(O)c1c2nc(C3CC3)cc(C(F)F)n2nc1,236.063,[M+H-H2O]+,45.0,test,O=C(O)c1cnn2c(C(F)F)cc(C3CC3)nc12 +504959,O=C(O)c1c2nc(C3CC3)cc(C(F)F)n2nc1,254.07356,[M+H]+,20.0,test,O=C(O)c1cnn2c(C(F)F)cc(C3CC3)nc12 +504960,O=C(O)c1c2nc(C3CC3)cc(C(F)F)n2nc1,254.07356,[M+H]+,20.0,test,O=C(O)c1cnn2c(C(F)F)cc(C3CC3)nc12 +504961,O=C(O)c1c2nc(C3CC3)cc(C(F)F)n2nc1,254.07356,[M+H]+,60.0,test,O=C(O)c1cnn2c(C(F)F)cc(C3CC3)nc12 +504962,O=C(O)c1c2nc(C3CC3)cc(C(F)F)n2nc1,254.07356,[M+H]+,20.0,test,O=C(O)c1cnn2c(C(F)F)cc(C3CC3)nc12 +504963,O=C(O)c1c2nc(C3CC3)cc(C(F)F)n2nc1,254.07356,[M+H]+,60.0,test,O=C(O)c1cnn2c(C(F)F)cc(C3CC3)nc12 +504964,Cn1cncc1-c1c(C(=O)O)ccc(F)c1,219.05753,[M-H]-,20.0,test,Cn1cncc1-c1cc(F)ccc1C(=O)O +504965,Cn1cncc1-c1c(C(=O)O)ccc(F)c1,219.05753,[M-H]-,20.0,test,Cn1cncc1-c1cc(F)ccc1C(=O)O +504966,Cn1cncc1-c1c(C(=O)O)ccc(F)c1,219.05753,[M-H]-,60.0,test,Cn1cncc1-c1cc(F)ccc1C(=O)O +504967,Cn1cncc1-c1c(C(=O)O)ccc(F)c1,219.05753,[M-H]-,15.0,test,Cn1cncc1-c1cc(F)ccc1C(=O)O +504968,Cn1cncc1-c1c(C(=O)O)ccc(F)c1,219.05753,[M-H]-,20.0,test,Cn1cncc1-c1cc(F)ccc1C(=O)O +504969,Cn1cc(-c2cc(C(=O)O)c(F)cc2)cn1,219.05753,[M-H]-,15.0,test,Cn1cc(-c2ccc(F)c(C(=O)O)c2)cn1 +504970,Cn1cc(-c2cc(C(=O)O)c(F)cc2)cn1,219.05753,[M-H]-,15.0,test,Cn1cc(-c2ccc(F)c(C(=O)O)c2)cn1 +504971,Cn1cc(-c2cc(C(=O)O)c(F)cc2)cn1,219.05753,[M-H]-,20.0,test,Cn1cc(-c2ccc(F)c(C(=O)O)c2)cn1 +504972,Cn1cc(-c2cc(C(=O)O)c(F)cc2)cn1,219.05753,[M-H]-,60.0,test,Cn1cc(-c2ccc(F)c(C(=O)O)c2)cn1 +504973,Cn1cc(-c2cc(C(=O)O)c(F)cc2)cn1,219.05753,[M-H]-,15.0,test,Cn1cc(-c2ccc(F)c(C(=O)O)c2)cn1 +504974,Cc1nn(-c2cc(F)ccc2)cc1C(=O)O,219.05753,[M-H]-,20.0,test,Cc1nn(-c2cccc(F)c2)cc1C(=O)O +504975,Cc1nn(-c2cc(F)ccc2)cc1C(=O)O,219.05753,[M-H]-,20.0,test,Cc1nn(-c2cccc(F)c2)cc1C(=O)O +504976,Cc1nn(-c2cc(F)ccc2)cc1C(=O)O,219.05753,[M-H]-,60.0,test,Cc1nn(-c2cccc(F)c2)cc1C(=O)O +504977,Cc1nn(-c2cc(F)ccc2)cc1C(=O)O,219.05753,[M-H]-,15.0,test,Cc1nn(-c2cccc(F)c2)cc1C(=O)O +504978,Cc1nn(-c2cc(F)ccc2)cc1C(=O)O,219.05753,[M-H]-,20.0,test,Cc1nn(-c2cccc(F)c2)cc1C(=O)O +504979,Cc1nn(-c2cc(F)ccc2)cc1C(=O)O,219.05753,[M-H]-,60.0,test,Cc1nn(-c2cccc(F)c2)cc1C(=O)O +504980,Cc1nn(-c2cc(F)ccc2)cc1C(=O)O,219.05753,[M-H]-,15.0,test,Cc1nn(-c2cccc(F)c2)cc1C(=O)O +504981,Cc1nn(-c2cc(F)ccc2)cc1C(=O)O,219.05753,[M-H]-,20.0,test,Cc1nn(-c2cccc(F)c2)cc1C(=O)O +504982,Cc1c(-n2ccc(C(=O)O)n2)ccc(F)c1,203.06152,[M+H-H2O]+,20.0,test,Cc1cc(F)ccc1-n1ccc(C(=O)O)n1 +504983,Cc1c(-n2ccc(C(=O)O)n2)ccc(F)c1,203.06152,[M+H-H2O]+,20.0,test,Cc1cc(F)ccc1-n1ccc(C(=O)O)n1 +504984,Cc1c(-n2ccc(C(=O)O)n2)ccc(F)c1,203.06152,[M+H-H2O]+,60.0,test,Cc1cc(F)ccc1-n1ccc(C(=O)O)n1 +504985,Cc1c(-n2ccc(C(=O)O)n2)ccc(F)c1,203.06152,[M+H-H2O]+,45.0,test,Cc1cc(F)ccc1-n1ccc(C(=O)O)n1 +504986,Cc1c(-n2ccc(C(=O)O)n2)ccc(F)c1,221.07208,[M+H]+,20.0,test,Cc1cc(F)ccc1-n1ccc(C(=O)O)n1 +504987,Cc1c(-n2ccc(C(=O)O)n2)ccc(F)c1,221.07208,[M+H]+,20.0,test,Cc1cc(F)ccc1-n1ccc(C(=O)O)n1 +504988,Cc1c(-n2ccc(C(=O)O)n2)ccc(F)c1,221.07208,[M+H]+,60.0,test,Cc1cc(F)ccc1-n1ccc(C(=O)O)n1 +504989,Cc1c(-n2ccc(C(=O)O)n2)ccc(F)c1,221.07208,[M+H]+,20.0,test,Cc1cc(F)ccc1-n1ccc(C(=O)O)n1 +504990,Cc1c(-n2ccc(C(=O)O)n2)ccc(F)c1,221.07208,[M+H]+,60.0,test,Cc1cc(F)ccc1-n1ccc(C(=O)O)n1 +504991,Cc1c(-n2ccc(C(=O)O)n2)ccc(F)c1,221.07208,[M+H]+,20.0,test,Cc1cc(F)ccc1-n1ccc(C(=O)O)n1 +504992,Cc1c(-n2ccc(C(=O)O)n2)ccc(F)c1,243.05402,[M+Na]+,20.0,test,Cc1cc(F)ccc1-n1ccc(C(=O)O)n1 +504993,Cc1c(-n2ccc(C(=O)O)n2)ccc(F)c1,243.05402,[M+Na]+,15.0,test,Cc1cc(F)ccc1-n1ccc(C(=O)O)n1 +504994,Cc1cc(C(=O)O)nn1-c1cc(F)ccc1,203.06152,[M+H-H2O]+,20.0,test,Cc1cc(C(=O)O)nn1-c1cccc(F)c1 +504995,Cc1cc(C(=O)O)nn1-c1cc(F)ccc1,203.06152,[M+H-H2O]+,20.0,test,Cc1cc(C(=O)O)nn1-c1cccc(F)c1 +504996,Cc1cc(C(=O)O)nn1-c1cc(F)ccc1,203.06152,[M+H-H2O]+,60.0,test,Cc1cc(C(=O)O)nn1-c1cccc(F)c1 +504997,Cc1cc(C(=O)O)nn1-c1cc(F)ccc1,203.06152,[M+H-H2O]+,20.0,test,Cc1cc(C(=O)O)nn1-c1cccc(F)c1 +504998,Cc1cc(C(=O)O)nn1-c1cc(F)ccc1,203.06152,[M+H-H2O]+,45.0,test,Cc1cc(C(=O)O)nn1-c1cccc(F)c1 +504999,Cc1cc(C(=O)O)nn1-c1cc(F)ccc1,221.07208,[M+H]+,20.0,test,Cc1cc(C(=O)O)nn1-c1cccc(F)c1 +505000,Cc1cc(C(=O)O)nn1-c1cc(F)ccc1,221.07208,[M+H]+,20.0,test,Cc1cc(C(=O)O)nn1-c1cccc(F)c1 +505001,Cc1cc(C(=O)O)nn1-c1cc(F)ccc1,221.07208,[M+H]+,60.0,test,Cc1cc(C(=O)O)nn1-c1cccc(F)c1 +505002,Cc1cc(C(=O)O)nn1-c1cc(F)ccc1,221.07208,[M+H]+,20.0,test,Cc1cc(C(=O)O)nn1-c1cccc(F)c1 +505003,Cc1cc(C(=O)O)nn1-c1cc(F)ccc1,221.07208,[M+H]+,60.0,test,Cc1cc(C(=O)O)nn1-c1cccc(F)c1 +505004,Cc1cc(C(=O)O)nn1-c1cc(F)ccc1,221.07208,[M+H]+,20.0,test,Cc1cc(C(=O)O)nn1-c1cccc(F)c1 +505005,Cc1cc(C(=O)O)nn1-c1cc(F)ccc1,243.05402,[M+Na]+,20.0,test,Cc1cc(C(=O)O)nn1-c1cccc(F)c1 +505006,Cc1cc(C(=O)O)nn1-c1cc(F)ccc1,243.05402,[M+Na]+,20.0,test,Cc1cc(C(=O)O)nn1-c1cccc(F)c1 +505007,Cc1cc(C(=O)O)nn1-c1ccc(F)cc1,203.06152,[M+H-H2O]+,20.0,test,Cc1cc(C(=O)O)nn1-c1ccc(F)cc1 +505008,Cc1cc(C(=O)O)nn1-c1ccc(F)cc1,203.06152,[M+H-H2O]+,20.0,test,Cc1cc(C(=O)O)nn1-c1ccc(F)cc1 +505009,Cc1cc(C(=O)O)nn1-c1ccc(F)cc1,203.06152,[M+H-H2O]+,60.0,test,Cc1cc(C(=O)O)nn1-c1ccc(F)cc1 +505010,Cc1cc(C(=O)O)nn1-c1ccc(F)cc1,203.06152,[M+H-H2O]+,20.0,test,Cc1cc(C(=O)O)nn1-c1ccc(F)cc1 +505011,Cc1cc(C(=O)O)nn1-c1ccc(F)cc1,203.06152,[M+H-H2O]+,45.0,test,Cc1cc(C(=O)O)nn1-c1ccc(F)cc1 +505012,Cc1cc(C(=O)O)nn1-c1ccc(F)cc1,221.07208,[M+H]+,20.0,test,Cc1cc(C(=O)O)nn1-c1ccc(F)cc1 +505013,Cc1cc(C(=O)O)nn1-c1ccc(F)cc1,221.07208,[M+H]+,20.0,test,Cc1cc(C(=O)O)nn1-c1ccc(F)cc1 +505014,Cc1cc(C(=O)O)nn1-c1ccc(F)cc1,221.07208,[M+H]+,60.0,test,Cc1cc(C(=O)O)nn1-c1ccc(F)cc1 +505015,Cc1cc(C(=O)O)nn1-c1ccc(F)cc1,221.07208,[M+H]+,20.0,test,Cc1cc(C(=O)O)nn1-c1ccc(F)cc1 +505016,Cc1cc(C(=O)O)nn1-c1ccc(F)cc1,221.07208,[M+H]+,60.0,test,Cc1cc(C(=O)O)nn1-c1ccc(F)cc1 +505017,Cc1cc(C(=O)O)nn1-c1ccc(F)cc1,221.07208,[M+H]+,20.0,test,Cc1cc(C(=O)O)nn1-c1ccc(F)cc1 +505018,Cc1cc(C(=O)O)nn1-c1ccc(F)cc1,243.05402,[M+Na]+,20.0,test,Cc1cc(C(=O)O)nn1-c1ccc(F)cc1 +505019,Cc1cc(C(=O)O)nn1-c1ccc(F)cc1,243.05402,[M+Na]+,20.0,test,Cc1cc(C(=O)O)nn1-c1ccc(F)cc1 +505020,Cc1cc(C(=O)O)nn1-c1ccc(F)cc1,243.05402,[M+Na]+,60.0,test,Cc1cc(C(=O)O)nn1-c1ccc(F)cc1 +505021,Cc1cc(C(=O)O)nn1-c1ccc(F)cc1,243.05402,[M+Na]+,15.0,test,Cc1cc(C(=O)O)nn1-c1ccc(F)cc1 +505022,Cc1cc(C(=O)O)nn1-c1ccc(F)cc1,243.05402,[M+Na]+,20.0,test,Cc1cc(C(=O)O)nn1-c1ccc(F)cc1 +505023,Cc1nc2cc(F)cc(C(=O)O)c2nc1C,203.06152,[M+H-H2O]+,20.0,test,Cc1nc2cc(F)cc(C(=O)O)c2nc1C +505024,Cc1nc2cc(F)cc(C(=O)O)c2nc1C,203.06152,[M+H-H2O]+,20.0,test,Cc1nc2cc(F)cc(C(=O)O)c2nc1C +505025,Cc1nc2cc(F)cc(C(=O)O)c2nc1C,203.06152,[M+H-H2O]+,20.0,test,Cc1nc2cc(F)cc(C(=O)O)c2nc1C +505026,Cc1nc2cc(F)cc(C(=O)O)c2nc1C,203.06152,[M+H-H2O]+,45.0,test,Cc1nc2cc(F)cc(C(=O)O)c2nc1C +505027,Cc1nc2cc(F)cc(C(=O)O)c2nc1C,221.07208,[M+H]+,20.0,test,Cc1nc2cc(F)cc(C(=O)O)c2nc1C +505028,Cc1nc2cc(F)cc(C(=O)O)c2nc1C,221.07208,[M+H]+,20.0,test,Cc1nc2cc(F)cc(C(=O)O)c2nc1C +505029,Cc1nc2cc(F)cc(C(=O)O)c2nc1C,221.07208,[M+H]+,60.0,test,Cc1nc2cc(F)cc(C(=O)O)c2nc1C +505030,Cc1nc2cc(F)cc(C(=O)O)c2nc1C,221.07208,[M+H]+,20.0,test,Cc1nc2cc(F)cc(C(=O)O)c2nc1C +505031,Cc1nc2cc(F)cc(C(=O)O)c2nc1C,221.07208,[M+H]+,45.0,test,Cc1nc2cc(F)cc(C(=O)O)c2nc1C +505032,Cc1nn(-c2cc(F)ccc2)cc1C(=O)O,221.07208,[M+H]+,20.0,test,Cc1nn(-c2cccc(F)c2)cc1C(=O)O +505033,Cc1nn(-c2cc(F)ccc2)cc1C(=O)O,221.07208,[M+H]+,20.0,test,Cc1nn(-c2cccc(F)c2)cc1C(=O)O +505034,Cc1nn(-c2cc(F)ccc2)cc1C(=O)O,221.07208,[M+H]+,60.0,test,Cc1nn(-c2cccc(F)c2)cc1C(=O)O +505035,Cc1nn(-c2cc(F)ccc2)cc1C(=O)O,221.07208,[M+H]+,20.0,test,Cc1nn(-c2cccc(F)c2)cc1C(=O)O +505036,Cc1nn(-c2cc(F)ccc2)cc1C(=O)O,221.07208,[M+H]+,45.0,test,Cc1nn(-c2cccc(F)c2)cc1C(=O)O +505037,Cc1nn(-c2cc(F)ccc2)cc1C(=O)O,221.07208,[M+H]+,60.0,test,Cc1nn(-c2cccc(F)c2)cc1C(=O)O +505038,Cc1nn(-c2cc(F)ccc2)cc1C(=O)O,221.07208,[M+H]+,20.0,test,Cc1nn(-c2cccc(F)c2)cc1C(=O)O +505039,Cc1nn(-c2cc(F)ccc2)cc1C(=O)O,221.07208,[M+H]+,45.0,test,Cc1nn(-c2cccc(F)c2)cc1C(=O)O +505040,Cn1cc(-c2cc(C(=O)O)c(F)cc2)cn1,221.07208,[M+H]+,20.0,test,Cn1cc(-c2ccc(F)c(C(=O)O)c2)cn1 +505041,Cn1cc(-c2cc(C(=O)O)c(F)cc2)cn1,221.07208,[M+H]+,20.0,test,Cn1cc(-c2ccc(F)c(C(=O)O)c2)cn1 +505042,Cn1cc(-c2cc(C(=O)O)c(F)cc2)cn1,221.07208,[M+H]+,60.0,test,Cn1cc(-c2ccc(F)c(C(=O)O)c2)cn1 +505043,Cn1cc(-c2cc(C(=O)O)c(F)cc2)cn1,221.07208,[M+H]+,20.0,test,Cn1cc(-c2ccc(F)c(C(=O)O)c2)cn1 +505044,Cn1cc(-c2cc(C(=O)O)c(F)cc2)cn1,221.07208,[M+H]+,45.0,test,Cn1cc(-c2ccc(F)c(C(=O)O)c2)cn1 +505045,Cn1cc(-c2cc(C(=O)O)c(F)cc2)cn1,221.07208,[M+H]+,60.0,test,Cn1cc(-c2ccc(F)c(C(=O)O)c2)cn1 +505046,Cn1cc(-c2cc(C(=O)O)c(F)cc2)cn1,221.07208,[M+H]+,20.0,test,Cn1cc(-c2ccc(F)c(C(=O)O)c2)cn1 +505047,Cn1cc(-c2cc(C(=O)O)c(F)cc2)cn1,221.07208,[M+H]+,45.0,test,Cn1cc(-c2ccc(F)c(C(=O)O)c2)cn1 +505048,Cc1c(C(=O)O)cnn1-c1ccccc1F,221.07208,[M+H]+,20.0,test,Cc1c(C(=O)O)cnn1-c1ccccc1F +505049,Cc1c(C(=O)O)cnn1-c1ccccc1F,221.07208,[M+H]+,20.0,test,Cc1c(C(=O)O)cnn1-c1ccccc1F +505050,Cc1c(C(=O)O)cnn1-c1ccccc1F,221.07208,[M+H]+,60.0,test,Cc1c(C(=O)O)cnn1-c1ccccc1F +505051,Cc1c(C(=O)O)cnn1-c1ccccc1F,221.07208,[M+H]+,20.0,test,Cc1c(C(=O)O)cnn1-c1ccccc1F +505052,Cc1c(C(=O)O)cnn1-c1ccccc1F,221.07208,[M+H]+,45.0,test,Cc1c(C(=O)O)cnn1-c1ccccc1F +505053,Cc1c(C(=O)O)cnn1-c1ccccc1F,221.07208,[M+H]+,60.0,test,Cc1c(C(=O)O)cnn1-c1ccccc1F +505054,Cc1c(C(=O)O)cnn1-c1ccccc1F,221.07208,[M+H]+,20.0,test,Cc1c(C(=O)O)cnn1-c1ccccc1F +505055,Cc1c(C(=O)O)cnn1-c1ccccc1F,221.07208,[M+H]+,45.0,test,Cc1c(C(=O)O)cnn1-c1ccccc1F +505056,Cc1cn(-c2ccc(F)cc2)nc1C(=O)O,203.06152,[M+H-H2O]+,20.0,test,Cc1cn(-c2ccc(F)cc2)nc1C(=O)O +505057,Cc1cn(-c2ccc(F)cc2)nc1C(=O)O,203.06152,[M+H-H2O]+,20.0,test,Cc1cn(-c2ccc(F)cc2)nc1C(=O)O +505058,Cc1cn(-c2ccc(F)cc2)nc1C(=O)O,203.06152,[M+H-H2O]+,60.0,test,Cc1cn(-c2ccc(F)cc2)nc1C(=O)O +505059,Cc1cn(-c2ccc(F)cc2)nc1C(=O)O,203.06152,[M+H-H2O]+,20.0,test,Cc1cn(-c2ccc(F)cc2)nc1C(=O)O +505060,Cc1cn(-c2ccc(F)cc2)nc1C(=O)O,203.06152,[M+H-H2O]+,45.0,test,Cc1cn(-c2ccc(F)cc2)nc1C(=O)O +505061,Cc1cn(-c2ccc(F)cc2)nc1C(=O)O,221.07208,[M+H]+,20.0,test,Cc1cn(-c2ccc(F)cc2)nc1C(=O)O +505062,Cc1cn(-c2ccc(F)cc2)nc1C(=O)O,221.07208,[M+H]+,20.0,test,Cc1cn(-c2ccc(F)cc2)nc1C(=O)O +505063,Cc1cn(-c2ccc(F)cc2)nc1C(=O)O,221.07208,[M+H]+,60.0,test,Cc1cn(-c2ccc(F)cc2)nc1C(=O)O +505064,Cc1cn(-c2ccc(F)cc2)nc1C(=O)O,221.07208,[M+H]+,20.0,test,Cc1cn(-c2ccc(F)cc2)nc1C(=O)O +505065,Cc1cn(-c2ccc(F)cc2)nc1C(=O)O,221.07208,[M+H]+,45.0,test,Cc1cn(-c2ccc(F)cc2)nc1C(=O)O +505066,Cc1cn(-c2ccc(F)cc2)nc1C(=O)O,221.07208,[M+H]+,60.0,test,Cc1cn(-c2ccc(F)cc2)nc1C(=O)O +505067,Cc1cn(-c2ccc(F)cc2)nc1C(=O)O,221.07208,[M+H]+,20.0,test,Cc1cn(-c2ccc(F)cc2)nc1C(=O)O +505068,Cc1cn(-c2ccc(F)cc2)nc1C(=O)O,221.07208,[M+H]+,45.0,test,Cc1cn(-c2ccc(F)cc2)nc1C(=O)O +505069,O=C(O)Cc1nn(-c2ccc(F)cc2)cc1,221.07208,[M+H]+,20.0,test,O=C(O)Cc1ccn(-c2ccc(F)cc2)n1 +505070,O=C(O)Cc1nn(-c2ccc(F)cc2)cc1,221.07208,[M+H]+,20.0,test,O=C(O)Cc1ccn(-c2ccc(F)cc2)n1 +505071,O=C(O)Cc1nn(-c2ccc(F)cc2)cc1,221.07208,[M+H]+,60.0,test,O=C(O)Cc1ccn(-c2ccc(F)cc2)n1 +505072,O=C(O)Cc1nn(-c2ccc(F)cc2)cc1,221.07208,[M+H]+,30.0,test,O=C(O)Cc1ccn(-c2ccc(F)cc2)n1 +505073,O=C(O)Cc1nn(-c2ccc(F)cc2)cc1,221.07208,[M+H]+,20.0,test,O=C(O)Cc1ccn(-c2ccc(F)cc2)n1 +505074,O=C(O)Cc1nn(-c2ccc(F)cc2)cc1,221.07208,[M+H]+,60.0,test,O=C(O)Cc1ccn(-c2ccc(F)cc2)n1 +505075,O=C(O)Cc1nn(-c2ccc(F)cc2)cc1,221.07208,[M+H]+,30.0,test,O=C(O)Cc1ccn(-c2ccc(F)cc2)n1 +505076,O=C(O)Cc1nn(-c2ccc(F)cc2)cc1,221.07208,[M+H]+,20.0,test,O=C(O)Cc1ccn(-c2ccc(F)cc2)n1 +505077,Cn1cncc1-c1c(C(=O)O)ccc(F)c1,221.07208,[M+H]+,20.0,test,Cn1cncc1-c1cc(F)ccc1C(=O)O +505078,Cn1cncc1-c1c(C(=O)O)ccc(F)c1,221.07208,[M+H]+,20.0,test,Cn1cncc1-c1cc(F)ccc1C(=O)O +505079,Cn1cncc1-c1c(C(=O)O)ccc(F)c1,221.07208,[M+H]+,60.0,test,Cn1cncc1-c1cc(F)ccc1C(=O)O +505080,Cn1cncc1-c1c(C(=O)O)ccc(F)c1,221.07208,[M+H]+,20.0,test,Cn1cncc1-c1cc(F)ccc1C(=O)O +505081,Cn1cncc1-c1c(C(=O)O)ccc(F)c1,221.07208,[M+H]+,45.0,test,Cn1cncc1-c1cc(F)ccc1C(=O)O +505082,Cn1cncc1-c1c(C(=O)O)ccc(F)c1,221.07208,[M+H]+,60.0,test,Cn1cncc1-c1cc(F)ccc1C(=O)O +505083,Cn1cncc1-c1c(C(=O)O)ccc(F)c1,221.07208,[M+H]+,20.0,test,Cn1cncc1-c1cc(F)ccc1C(=O)O +505084,Cc1nn(-c2ccc(F)cc2)cc1C(=O)O,221.07208,[M+H]+,20.0,test,Cc1nn(-c2ccc(F)cc2)cc1C(=O)O +505085,Cc1nn(-c2ccc(F)cc2)cc1C(=O)O,221.07208,[M+H]+,20.0,test,Cc1nn(-c2ccc(F)cc2)cc1C(=O)O +505086,Cc1nn(-c2ccc(F)cc2)cc1C(=O)O,221.07208,[M+H]+,60.0,test,Cc1nn(-c2ccc(F)cc2)cc1C(=O)O +505087,Cc1nn(-c2ccc(F)cc2)cc1C(=O)O,221.07208,[M+H]+,20.0,test,Cc1nn(-c2ccc(F)cc2)cc1C(=O)O +505088,Cc1nn(-c2ccc(F)cc2)cc1C(=O)O,221.07208,[M+H]+,45.0,test,Cc1nn(-c2ccc(F)cc2)cc1C(=O)O +505089,Cc1nn(-c2ccc(F)cc2)cc1C(=O)O,221.07208,[M+H]+,60.0,test,Cc1nn(-c2ccc(F)cc2)cc1C(=O)O +505090,Cc1nn(-c2ccc(F)cc2)cc1C(=O)O,221.07208,[M+H]+,20.0,test,Cc1nn(-c2ccc(F)cc2)cc1C(=O)O +505091,Cc1nn(-c2ccc(F)cc2)cc1C(=O)O,221.07208,[M+H]+,45.0,test,Cc1nn(-c2ccc(F)cc2)cc1C(=O)O +505092,O=C1NCCSc2c1sc1c2cc(O)cc1,252.01475,[M+H]+,20.0,test,O=C1NCCSc2c1sc1ccc(O)cc21 +505093,O=C1NCCSc2c1sc1c2cc(O)cc1,252.01475,[M+H]+,20.0,test,O=C1NCCSc2c1sc1ccc(O)cc21 +505094,O=C1NCCSc2c1sc1c2cc(O)cc1,252.01475,[M+H]+,60.0,test,O=C1NCCSc2c1sc1ccc(O)cc21 +505095,O=C1NCCSc2c1sc1c2cc(O)cc1,252.01475,[M+H]+,30.0,test,O=C1NCCSc2c1sc1ccc(O)cc21 +505096,O=C1NCCSc2c1sc1c2cc(O)cc1,252.01475,[M+H]+,20.0,test,O=C1NCCSc2c1sc1ccc(O)cc21 +505097,CCOC(=O)c1c[nH]c2c(I)cccc2c1=O,341.96327,[M-H]-,20.0,test,CCOC(=O)c1c[nH]c2c(I)cccc2c1=O +505098,CCOC(=O)c1c[nH]c2c(I)cccc2c1=O,341.96327,[M-H]-,20.0,test,CCOC(=O)c1c[nH]c2c(I)cccc2c1=O +505099,CCOC(=O)c1c[nH]c2c(I)cccc2c1=O,341.96327,[M-H]-,45.0,test,CCOC(=O)c1c[nH]c2c(I)cccc2c1=O +505100,CCOC(=O)c1c[nH]c2c(I)cccc2c1=O,341.96327,[M-H]-,60.0,test,CCOC(=O)c1c[nH]c2c(I)cccc2c1=O +505101,CCOC(=O)c1c[nH]c2c(I)cccc2c1=O,341.96327,[M-H]-,20.0,test,CCOC(=O)c1c[nH]c2c(I)cccc2c1=O +505102,CCOC(=O)c1c[nH]c2c(I)cccc2c1=O,343.97782,[M+H]+,20.0,test,CCOC(=O)c1c[nH]c2c(I)cccc2c1=O +505103,CCOC(=O)c1c[nH]c2c(I)cccc2c1=O,343.97782,[M+H]+,20.0,test,CCOC(=O)c1c[nH]c2c(I)cccc2c1=O +505104,CCOC(=O)c1c[nH]c2c(I)cccc2c1=O,343.97782,[M+H]+,60.0,test,CCOC(=O)c1c[nH]c2c(I)cccc2c1=O +505105,CCOC(=O)c1c[nH]c2c(I)cccc2c1=O,343.97782,[M+H]+,30.0,test,CCOC(=O)c1c[nH]c2c(I)cccc2c1=O +505106,CCOC(=O)c1c[nH]c2c(I)cccc2c1=O,343.97782,[M+H]+,20.0,test,CCOC(=O)c1c[nH]c2c(I)cccc2c1=O +505107,CCOC(=O)c1c[nH]c2c(I)cccc2c1=O,343.97782,[M+H]+,60.0,test,CCOC(=O)c1c[nH]c2c(I)cccc2c1=O +505108,CCOC(=O)c1c[nH]c2c(I)cccc2c1=O,343.97782,[M+H]+,20.0,test,CCOC(=O)c1c[nH]c2c(I)cccc2c1=O +505109,CCOC(=O)c1c[nH]c2c(I)cccc2c1=O,343.97782,[M+H]+,30.0,test,CCOC(=O)c1c[nH]c2c(I)cccc2c1=O +505110,O=C(O)c1cc(Nc2ccncc2)ccc1,213.06695,[M-H]-,20.0,test,O=C(O)c1cccc(Nc2ccncc2)c1 +505111,O=C(O)c1cc(Nc2ccncc2)ccc1,213.06695,[M-H]-,20.0,test,O=C(O)c1cccc(Nc2ccncc2)c1 +505112,O=C(O)c1cc(Nc2ccncc2)ccc1,213.06695,[M-H]-,60.0,test,O=C(O)c1cccc(Nc2ccncc2)c1 +505113,O=C(O)c1cc(Nc2ccncc2)ccc1,213.06695,[M-H]-,30.0,test,O=C(O)c1cccc(Nc2ccncc2)c1 +505114,O=C(O)c1cc(Nc2ccncc2)ccc1,213.06695,[M-H]-,20.0,test,O=C(O)c1cccc(Nc2ccncc2)c1 +505115,Nc1c(C(=O)O)ccnc1-c1ccccc1,213.06695,[M-H]-,20.0,test,Nc1c(C(=O)O)ccnc1-c1ccccc1 +505116,Nc1c(C(=O)O)ccnc1-c1ccccc1,213.06695,[M-H]-,20.0,test,Nc1c(C(=O)O)ccnc1-c1ccccc1 +505117,Nc1c(C(=O)O)ccnc1-c1ccccc1,213.06695,[M-H]-,60.0,test,Nc1c(C(=O)O)ccnc1-c1ccccc1 +505118,Nc1c(C(=O)O)ccnc1-c1ccccc1,213.06695,[M-H]-,30.0,test,Nc1c(C(=O)O)ccnc1-c1ccccc1 +505119,Nc1c(C(=O)O)ccnc1-c1ccccc1,213.06695,[M-H]-,20.0,test,Nc1c(C(=O)O)ccnc1-c1ccccc1 +505120,Nc1c(C(=O)O)ccnc1-c1ccccc1,213.06695,[M-H]-,60.0,test,Nc1c(C(=O)O)ccnc1-c1ccccc1 +505121,Nc1c(C(=O)O)ccnc1-c1ccccc1,213.06695,[M-H]-,30.0,test,Nc1c(C(=O)O)ccnc1-c1ccccc1 +505122,Nc1c(C(=O)O)ccnc1-c1ccccc1,213.06695,[M-H]-,20.0,test,Nc1c(C(=O)O)ccnc1-c1ccccc1 +505123,O=C(O)c1nc2ccccc2nc1C1CC1,215.0815,[M+H]+,20.0,test,O=C(O)c1nc2ccccc2nc1C1CC1 +505124,O=C(O)c1nc2ccccc2nc1C1CC1,215.0815,[M+H]+,20.0,test,O=C(O)c1nc2ccccc2nc1C1CC1 +505125,O=C(O)c1nc2ccccc2nc1C1CC1,215.0815,[M+H]+,60.0,test,O=C(O)c1nc2ccccc2nc1C1CC1 +505126,O=C(O)c1nc2ccccc2nc1C1CC1,215.0815,[M+H]+,30.0,test,O=C(O)c1nc2ccccc2nc1C1CC1 +505127,O=C(O)c1nc2ccccc2nc1C1CC1,215.0815,[M+H]+,20.0,test,O=C(O)c1nc2ccccc2nc1C1CC1 +505128,O=C(O)c1cc(Nc2ccncc2)ccc1,215.0815,[M+H]+,20.0,test,O=C(O)c1cccc(Nc2ccncc2)c1 +505129,O=C(O)c1cc(Nc2ccncc2)ccc1,215.0815,[M+H]+,20.0,test,O=C(O)c1cccc(Nc2ccncc2)c1 +505130,O=C(O)c1cc(Nc2ccncc2)ccc1,215.0815,[M+H]+,60.0,test,O=C(O)c1cccc(Nc2ccncc2)c1 +505131,O=C(O)c1cc(Nc2ccncc2)ccc1,215.0815,[M+H]+,20.0,test,O=C(O)c1cccc(Nc2ccncc2)c1 +505132,O=C(O)c1cc(Nc2ccncc2)ccc1,215.0815,[M+H]+,60.0,test,O=C(O)c1cccc(Nc2ccncc2)c1 +505133,O=C(O)c1cc(Nc2ccncc2)ccc1,215.0815,[M+H]+,20.0,test,O=C(O)c1cccc(Nc2ccncc2)c1 +505134,O=C(O)c1ccc(Nc2cnccc2)cc1,215.0815,[M+H]+,20.0,test,O=C(O)c1ccc(Nc2cccnc2)cc1 +505135,O=C(O)c1ccc(Nc2cnccc2)cc1,215.0815,[M+H]+,20.0,test,O=C(O)c1ccc(Nc2cccnc2)cc1 +505136,O=C(O)c1ccc(Nc2cnccc2)cc1,215.0815,[M+H]+,60.0,test,O=C(O)c1ccc(Nc2cccnc2)cc1 +505137,O=C(O)c1ccc(Nc2cnccc2)cc1,215.0815,[M+H]+,20.0,test,O=C(O)c1ccc(Nc2cccnc2)cc1 +505138,O=C(O)c1ccc(Nc2cnccc2)cc1,215.0815,[M+H]+,60.0,test,O=C(O)c1ccc(Nc2cccnc2)cc1 +505139,O=C(O)c1ccc(Nc2cnccc2)cc1,215.0815,[M+H]+,20.0,test,O=C(O)c1ccc(Nc2cccnc2)cc1 +505140,O=C(O)c1ccc(Nc2cnccc2)cc1,232.10805,[M+NH4]+,30.0,test,O=C(O)c1ccc(Nc2cccnc2)cc1 +505141,O=C(O)c1ccc(Nc2cnccc2)cc1,232.10805,[M+NH4]+,30.0,test,O=C(O)c1ccc(Nc2cccnc2)cc1 +505142,Cc1nnc(-c2ccc(C(=O)O)cc2)cc1,215.0815,[M+H]+,20.0,test,Cc1ccc(-c2ccc(C(=O)O)cc2)nn1 +505143,Cc1nnc(-c2ccc(C(=O)O)cc2)cc1,215.0815,[M+H]+,20.0,test,Cc1ccc(-c2ccc(C(=O)O)cc2)nn1 +505144,Cc1nnc(-c2ccc(C(=O)O)cc2)cc1,215.0815,[M+H]+,60.0,test,Cc1ccc(-c2ccc(C(=O)O)cc2)nn1 +505145,Cc1nnc(-c2ccc(C(=O)O)cc2)cc1,215.0815,[M+H]+,20.0,test,Cc1ccc(-c2ccc(C(=O)O)cc2)nn1 +505146,Cc1nnc(-c2ccc(C(=O)O)cc2)cc1,215.0815,[M+H]+,45.0,test,Cc1ccc(-c2ccc(C(=O)O)cc2)nn1 +505147,Cc1nnc(-c2ccc(C(=O)O)cc2)cc1,215.0815,[M+H]+,60.0,test,Cc1ccc(-c2ccc(C(=O)O)cc2)nn1 +505148,Cc1nnc(-c2ccc(C(=O)O)cc2)cc1,215.0815,[M+H]+,20.0,test,Cc1ccc(-c2ccc(C(=O)O)cc2)nn1 +505149,Nc1c(C(=O)O)ccnc1-c1ccccc1,215.0815,[M+H]+,20.0,test,Nc1c(C(=O)O)ccnc1-c1ccccc1 +505150,Nc1c(C(=O)O)ccnc1-c1ccccc1,215.0815,[M+H]+,20.0,test,Nc1c(C(=O)O)ccnc1-c1ccccc1 +505151,Nc1c(C(=O)O)ccnc1-c1ccccc1,215.0815,[M+H]+,60.0,test,Nc1c(C(=O)O)ccnc1-c1ccccc1 +505152,Nc1c(C(=O)O)ccnc1-c1ccccc1,215.0815,[M+H]+,20.0,test,Nc1c(C(=O)O)ccnc1-c1ccccc1 +505153,Nc1c(C(=O)O)ccnc1-c1ccccc1,215.0815,[M+H]+,45.0,test,Nc1c(C(=O)O)ccnc1-c1ccccc1 +505154,Nc1c(C(=O)O)ccnc1-c1ccccc1,215.0815,[M+H]+,60.0,test,Nc1c(C(=O)O)ccnc1-c1ccccc1 +505155,Nc1c(C(=O)O)ccnc1-c1ccccc1,215.0815,[M+H]+,20.0,test,Nc1c(C(=O)O)ccnc1-c1ccccc1 +505156,Nc1c(C(=O)O)ccnc1-c1ccccc1,215.0815,[M+H]+,45.0,test,Nc1c(C(=O)O)ccnc1-c1ccccc1 +505157,Nc1c(-c2ccccc2)cc(C(=O)O)cn1,215.0815,[M+H]+,20.0,test,Nc1ncc(C(=O)O)cc1-c1ccccc1 +505158,Nc1c(-c2ccccc2)cc(C(=O)O)cn1,215.0815,[M+H]+,20.0,test,Nc1ncc(C(=O)O)cc1-c1ccccc1 +505159,Nc1c(-c2ccccc2)cc(C(=O)O)cn1,215.0815,[M+H]+,60.0,test,Nc1ncc(C(=O)O)cc1-c1ccccc1 +505160,Nc1c(-c2ccccc2)cc(C(=O)O)cn1,215.0815,[M+H]+,20.0,test,Nc1ncc(C(=O)O)cc1-c1ccccc1 +505161,Nc1c(-c2ccccc2)cc(C(=O)O)cn1,215.0815,[M+H]+,45.0,test,Nc1ncc(C(=O)O)cc1-c1ccccc1 +505162,Nc1c(-c2ccccc2)cc(C(=O)O)cn1,215.0815,[M+H]+,60.0,test,Nc1ncc(C(=O)O)cc1-c1ccccc1 +505163,Nc1c(-c2ccccc2)cc(C(=O)O)cn1,215.0815,[M+H]+,20.0,test,Nc1ncc(C(=O)O)cc1-c1ccccc1 +505164,Nc1c(-c2ccccc2)cc(C(=O)O)cn1,215.0815,[M+H]+,45.0,test,Nc1ncc(C(=O)O)cc1-c1ccccc1 +505165,Cc1c(C(=O)O)ccc(NC(=O)c2cscn2)c1,263.04849,[M+H]+,20.0,test,Cc1cc(NC(=O)c2cscn2)ccc1C(=O)O +505166,Cc1c(C(=O)O)ccc(NC(=O)c2cscn2)c1,263.04849,[M+H]+,20.0,test,Cc1cc(NC(=O)c2cscn2)ccc1C(=O)O +505167,Cc1c(C(=O)O)ccc(NC(=O)c2cscn2)c1,263.04849,[M+H]+,60.0,test,Cc1cc(NC(=O)c2cscn2)ccc1C(=O)O +505168,Cc1c(C(=O)O)ccc(NC(=O)c2cscn2)c1,263.04849,[M+H]+,30.0,test,Cc1cc(NC(=O)c2cscn2)ccc1C(=O)O +505169,Cc1c(C(=O)O)ccc(NC(=O)c2cscn2)c1,263.04849,[M+H]+,20.0,test,Cc1cc(NC(=O)c2cscn2)ccc1C(=O)O +505170,Cc1csc(NC(=O)CSc2nnc(-c3ccco3)o2)n1,321.01216,[M-H]-,20.0,test,Cc1csc(NC(=O)CSc2nnc(-c3ccco3)o2)n1 +505171,Cc1csc(NC(=O)CSc2nnc(-c3ccco3)o2)n1,321.01216,[M-H]-,20.0,test,Cc1csc(NC(=O)CSc2nnc(-c3ccco3)o2)n1 +505172,Cc1csc(NC(=O)CSc2nnc(-c3ccco3)o2)n1,321.01216,[M-H]-,60.0,test,Cc1csc(NC(=O)CSc2nnc(-c3ccco3)o2)n1 +505173,Cc1csc(NC(=O)CSc2nnc(-c3ccco3)o2)n1,321.01216,[M-H]-,30.0,test,Cc1csc(NC(=O)CSc2nnc(-c3ccco3)o2)n1 +505174,Cc1csc(NC(=O)CSc2nnc(-c3ccco3)o2)n1,321.01216,[M-H]-,20.0,test,Cc1csc(NC(=O)CSc2nnc(-c3ccco3)o2)n1 +505175,Cc1csc(NC(=O)CSc2nnc(-c3ccco3)o2)n1,321.01216,[M-H]-,20.0,test,Cc1csc(NC(=O)CSc2nnc(-c3ccco3)o2)n1 +505176,Cc1csc(NC(=O)CSc2nnc(-c3ccco3)o2)n1,321.01216,[M-H]-,30.0,test,Cc1csc(NC(=O)CSc2nnc(-c3ccco3)o2)n1 +505177,Cc1csc(NC(=O)CSc2nnc(-c3ccco3)o2)n1,321.01216,[M-H]-,60.0,test,Cc1csc(NC(=O)CSc2nnc(-c3ccco3)o2)n1 +505178,Cc1csc(NC(=O)CSc2nnc(-c3ccco3)o2)n1,323.02671,[M+H]+,20.0,test,Cc1csc(NC(=O)CSc2nnc(-c3ccco3)o2)n1 +505179,Cc1csc(NC(=O)CSc2nnc(-c3ccco3)o2)n1,323.02671,[M+H]+,20.0,test,Cc1csc(NC(=O)CSc2nnc(-c3ccco3)o2)n1 +505180,Cc1csc(NC(=O)CSc2nnc(-c3ccco3)o2)n1,323.02671,[M+H]+,30.0,test,Cc1csc(NC(=O)CSc2nnc(-c3ccco3)o2)n1 +505181,Cc1csc(NC(=O)CSc2nnc(-c3ccco3)o2)n1,323.02671,[M+H]+,60.0,test,Cc1csc(NC(=O)CSc2nnc(-c3ccco3)o2)n1 +505182,Cc1csc(NC(=O)CSc2nnc(-c3ccco3)o2)n1,323.02671,[M+H]+,15.0,test,Cc1csc(NC(=O)CSc2nnc(-c3ccco3)o2)n1 +505183,Cc1csc(NC(=O)CSc2nnc(-c3ccco3)o2)n1,323.02671,[M+H]+,20.0,test,Cc1csc(NC(=O)CSc2nnc(-c3ccco3)o2)n1 +505184,Cc1csc(NC(=O)CSc2nnc(-c3ccco3)o2)n1,323.02671,[M+H]+,20.0,test,Cc1csc(NC(=O)CSc2nnc(-c3ccco3)o2)n1 +505185,Cc1csc(NC(=O)CSc2nnc(-c3ccco3)o2)n1,323.02671,[M+H]+,60.0,test,Cc1csc(NC(=O)CSc2nnc(-c3ccco3)o2)n1 +505186,O=C(O)c1ccc(-n2nnnc2SC2CCOC2=O)cc1,305.035,[M-H]-,20.0,test,O=C(O)c1ccc(-n2nnnc2SC2CCOC2=O)cc1 +505187,O=C(O)c1ccc(-n2nnnc2SC2CCOC2=O)cc1,305.035,[M-H]-,20.0,test,O=C(O)c1ccc(-n2nnnc2SC2CCOC2=O)cc1 +505188,O=C(O)c1ccc(-n2nnnc2SC2CCOC2=O)cc1,305.035,[M-H]-,60.0,test,O=C(O)c1ccc(-n2nnnc2SC2CCOC2=O)cc1 +505189,O=C(O)c1ccc(-n2nnnc2SC2CCOC2=O)cc1,305.035,[M-H]-,30.0,test,O=C(O)c1ccc(-n2nnnc2SC2CCOC2=O)cc1 +505190,O=C(O)c1ccc(-n2nnnc2SC2CCOC2=O)cc1,305.035,[M-H]-,20.0,test,O=C(O)c1ccc(-n2nnnc2SC2CCOC2=O)cc1 +505191,O=C(O)c1ccc(-n2nnnc2SC2CCOC2=O)cc1,305.035,[M-H]-,60.0,test,O=C(O)c1ccc(-n2nnnc2SC2CCOC2=O)cc1 +505192,O=C(O)c1ccc(-n2nnnc2SC2CCOC2=O)cc1,305.035,[M-H]-,30.0,test,O=C(O)c1ccc(-n2nnnc2SC2CCOC2=O)cc1 +505193,O=C(O)c1ccc(-n2nnnc2SC2CCOC2=O)cc1,305.035,[M-H]-,20.0,test,O=C(O)c1ccc(-n2nnnc2SC2CCOC2=O)cc1 +505194,O=C(O)c1ccc(-n2nnnc2SC2CCOC2=O)cc1,305.035,[M-H]-,20.0,test,O=C(O)c1ccc(-n2nnnc2SC2CCOC2=O)cc1 +505195,O=C(O)c1ccc(-n2nnnc2SC2CCOC2=O)cc1,305.035,[M-H]-,20.0,test,O=C(O)c1ccc(-n2nnnc2SC2CCOC2=O)cc1 +505196,O=C(O)c1ccc(-n2nnnc2SC2CCOC2=O)cc1,305.035,[M-H]-,60.0,test,O=C(O)c1ccc(-n2nnnc2SC2CCOC2=O)cc1 +505197,O=C(O)c1ccc(-n2nnnc2SC2CCOC2=O)cc1,305.035,[M-H]-,30.0,test,O=C(O)c1ccc(-n2nnnc2SC2CCOC2=O)cc1 +505198,O=C(O)c1ccc(-n2nnnc2SC2CCOC2=O)cc1,305.035,[M-H]-,20.0,test,O=C(O)c1ccc(-n2nnnc2SC2CCOC2=O)cc1 +505199,COc1ccccc1/C=N/NC(=O)c1c(Br)cn[nH]1,320.99926,[M-H]-,20.0,test,COc1ccccc1/C=N/NC(=O)c1[nH]ncc1Br +505200,COc1ccccc1/C=N/NC(=O)c1c(Br)cn[nH]1,320.99926,[M-H]-,20.0,test,COc1ccccc1/C=N/NC(=O)c1[nH]ncc1Br +505201,COc1ccccc1/C=N/NC(=O)c1c(Br)cn[nH]1,320.99926,[M-H]-,60.0,test,COc1ccccc1/C=N/NC(=O)c1[nH]ncc1Br +505202,COc1ccccc1/C=N/NC(=O)c1c(Br)cn[nH]1,320.99926,[M-H]-,30.0,test,COc1ccccc1/C=N/NC(=O)c1[nH]ncc1Br +505203,COc1ccccc1/C=N/NC(=O)c1c(Br)cn[nH]1,320.99926,[M-H]-,20.0,test,COc1ccccc1/C=N/NC(=O)c1[nH]ncc1Br +505204,COc1ccccc1/C=N/NC(=O)c1c(Br)cn[nH]1,320.99926,[M-H]-,60.0,test,COc1ccccc1/C=N/NC(=O)c1[nH]ncc1Br +505205,COc1ccccc1/C=N/NC(=O)c1c(Br)cn[nH]1,320.99926,[M-H]-,30.0,test,COc1ccccc1/C=N/NC(=O)c1[nH]ncc1Br +505206,COc1ccccc1/C=N/NC(=O)c1c(Br)cn[nH]1,320.99926,[M-H]-,20.0,test,COc1ccccc1/C=N/NC(=O)c1[nH]ncc1Br +505207,COc1ccccc1/C=N/NC(=O)c1c(Br)cn[nH]1,323.01381,[M+H]+,20.0,test,COc1ccccc1/C=N/NC(=O)c1[nH]ncc1Br +505208,COc1ccccc1/C=N/NC(=O)c1c(Br)cn[nH]1,323.01381,[M+H]+,20.0,test,COc1ccccc1/C=N/NC(=O)c1[nH]ncc1Br +505209,COc1ccccc1/C=N/NC(=O)c1c(Br)cn[nH]1,323.01381,[M+H]+,60.0,test,COc1ccccc1/C=N/NC(=O)c1[nH]ncc1Br +505210,COc1ccccc1/C=N/NC(=O)c1c(Br)cn[nH]1,323.01381,[M+H]+,30.0,test,COc1ccccc1/C=N/NC(=O)c1[nH]ncc1Br +505211,COc1ccccc1/C=N/NC(=O)c1c(Br)cn[nH]1,323.01381,[M+H]+,20.0,test,COc1ccccc1/C=N/NC(=O)c1[nH]ncc1Br +505212,COc1ccccc1/C=N/NC(=O)c1[nH]ncc1Br,320.99926,[M-H]-,20.0,test,COc1ccccc1/C=N/NC(=O)c1[nH]ncc1Br +505213,COc1ccccc1/C=N/NC(=O)c1[nH]ncc1Br,320.99926,[M-H]-,20.0,test,COc1ccccc1/C=N/NC(=O)c1[nH]ncc1Br +505214,COc1ccccc1/C=N/NC(=O)c1[nH]ncc1Br,320.99926,[M-H]-,60.0,test,COc1ccccc1/C=N/NC(=O)c1[nH]ncc1Br +505215,COc1ccccc1/C=N/NC(=O)c1[nH]ncc1Br,320.99926,[M-H]-,30.0,test,COc1ccccc1/C=N/NC(=O)c1[nH]ncc1Br +505216,COc1ccccc1/C=N/NC(=O)c1[nH]ncc1Br,320.99926,[M-H]-,20.0,test,COc1ccccc1/C=N/NC(=O)c1[nH]ncc1Br +505217,COc1ccccc1/C=N/NC(=O)c1[nH]ncc1Br,320.99926,[M-H]-,30.0,test,COc1ccccc1/C=N/NC(=O)c1[nH]ncc1Br +505218,COc1ccccc1/C=N/NC(=O)c1[nH]ncc1Br,320.99926,[M-H]-,20.0,test,COc1ccccc1/C=N/NC(=O)c1[nH]ncc1Br +505219,COc1ccccc1/C=N/NC(=O)c1[nH]ncc1Br,320.99926,[M-H]-,60.0,test,COc1ccccc1/C=N/NC(=O)c1[nH]ncc1Br +505220,O=C(NC1CN(c2cnccn2)C1)c1ccc(Br)o1,320.99926,[M-H]-,20.0,test,O=C(NC1CN(c2cnccn2)C1)c1ccc(Br)o1 +505221,O=C(NC1CN(c2cnccn2)C1)c1ccc(Br)o1,320.99926,[M-H]-,20.0,test,O=C(NC1CN(c2cnccn2)C1)c1ccc(Br)o1 +505222,O=C(NC1CN(c2cnccn2)C1)c1ccc(Br)o1,320.99926,[M-H]-,60.0,test,O=C(NC1CN(c2cnccn2)C1)c1ccc(Br)o1 +505223,O=C(NC1CN(c2cnccn2)C1)c1ccc(Br)o1,320.99926,[M-H]-,30.0,test,O=C(NC1CN(c2cnccn2)C1)c1ccc(Br)o1 +505224,O=C(NC1CN(c2cnccn2)C1)c1ccc(Br)o1,320.99926,[M-H]-,20.0,test,O=C(NC1CN(c2cnccn2)C1)c1ccc(Br)o1 +505225,O=C(NC1CN(c2cnccn2)C1)c1ccc(Br)o1,320.99926,[M-H]-,60.0,test,O=C(NC1CN(c2cnccn2)C1)c1ccc(Br)o1 +505226,O=C(NC1CN(c2cnccn2)C1)c1ccc(Br)o1,320.99926,[M-H]-,20.0,test,O=C(NC1CN(c2cnccn2)C1)c1ccc(Br)o1 +505227,O=C(NC1CN(c2cnccn2)C1)c1ccc(Br)o1,320.99926,[M-H]-,30.0,test,O=C(NC1CN(c2cnccn2)C1)c1ccc(Br)o1 +505228,O=C(NC1CN(c2cnccn2)C1)c1ccc(Br)o1,323.01381,[M+H]+,20.0,test,O=C(NC1CN(c2cnccn2)C1)c1ccc(Br)o1 +505229,O=C(NC1CN(c2cnccn2)C1)c1ccc(Br)o1,323.01381,[M+H]+,20.0,test,O=C(NC1CN(c2cnccn2)C1)c1ccc(Br)o1 +505230,O=C(NC1CN(c2cnccn2)C1)c1ccc(Br)o1,323.01381,[M+H]+,60.0,test,O=C(NC1CN(c2cnccn2)C1)c1ccc(Br)o1 +505231,O=C(NC1CN(c2cnccn2)C1)c1ccc(Br)o1,323.01381,[M+H]+,30.0,test,O=C(NC1CN(c2cnccn2)C1)c1ccc(Br)o1 +505232,O=C(NC1CN(c2cnccn2)C1)c1ccc(Br)o1,323.01381,[M+H]+,20.0,test,O=C(NC1CN(c2cnccn2)C1)c1ccc(Br)o1 +505233,COc1ccccc1/C=N/NC(=O)c1[nH]ncc1Br,323.01381,[M+H]+,20.0,test,COc1ccccc1/C=N/NC(=O)c1[nH]ncc1Br +505234,COc1ccccc1/C=N/NC(=O)c1[nH]ncc1Br,323.01381,[M+H]+,20.0,test,COc1ccccc1/C=N/NC(=O)c1[nH]ncc1Br +505235,COc1ccccc1/C=N/NC(=O)c1[nH]ncc1Br,323.01381,[M+H]+,60.0,test,COc1ccccc1/C=N/NC(=O)c1[nH]ncc1Br +505236,COc1ccccc1/C=N/NC(=O)c1[nH]ncc1Br,323.01381,[M+H]+,30.0,test,COc1ccccc1/C=N/NC(=O)c1[nH]ncc1Br +505237,COc1ccccc1/C=N/NC(=O)c1[nH]ncc1Br,323.01381,[M+H]+,20.0,test,COc1ccccc1/C=N/NC(=O)c1[nH]ncc1Br +505238,Cc1nnc(N2CC(Nc3ncc(C(F)(F)F)cc3Cl)C2)s1,350.04485,[M+H]+,20.0,test,Cc1nnc(N2CC(Nc3ncc(C(F)(F)F)cc3Cl)C2)s1 +505239,Cc1nnc(N2CC(Nc3ncc(C(F)(F)F)cc3Cl)C2)s1,350.04485,[M+H]+,20.0,test,Cc1nnc(N2CC(Nc3ncc(C(F)(F)F)cc3Cl)C2)s1 +505240,Cc1nnc(N2CC(Nc3ncc(C(F)(F)F)cc3Cl)C2)s1,350.04485,[M+H]+,60.0,test,Cc1nnc(N2CC(Nc3ncc(C(F)(F)F)cc3Cl)C2)s1 +505241,Cc1nnc(N2CC(Nc3ncc(C(F)(F)F)cc3Cl)C2)s1,350.04485,[M+H]+,30.0,test,Cc1nnc(N2CC(Nc3ncc(C(F)(F)F)cc3Cl)C2)s1 +505242,Cc1nnc(N2CC(Nc3ncc(C(F)(F)F)cc3Cl)C2)s1,350.04485,[M+H]+,20.0,test,Cc1nnc(N2CC(Nc3ncc(C(F)(F)F)cc3Cl)C2)s1 +505243,Cc1nnc(N2CC(Nc3ncc(C(F)(F)F)cc3Cl)C2)s1,350.04485,[M+H]+,30.0,test,Cc1nnc(N2CC(Nc3ncc(C(F)(F)F)cc3Cl)C2)s1 +505244,Cc1nnc(N2CC(Nc3ncc(C(F)(F)F)cc3Cl)C2)s1,350.04485,[M+H]+,60.0,test,Cc1nnc(N2CC(Nc3ncc(C(F)(F)F)cc3Cl)C2)s1 +505245,Cc1nnc(N2CC(Nc3ncc(C(F)(F)F)cc3Cl)C2)s1,350.04485,[M+H]+,20.0,test,Cc1nnc(N2CC(Nc3ncc(C(F)(F)F)cc3Cl)C2)s1 +505246,Clc1ccc(SCCNc2ccc3nnnn3n2)cc1,305.03817,[M-H]-,20.0,test,Clc1ccc(SCCNc2ccc3nnnn3n2)cc1 +505247,Clc1ccc(SCCNc2ccc3nnnn3n2)cc1,305.03817,[M-H]-,20.0,test,Clc1ccc(SCCNc2ccc3nnnn3n2)cc1 +505248,Clc1ccc(SCCNc2ccc3nnnn3n2)cc1,305.03817,[M-H]-,60.0,test,Clc1ccc(SCCNc2ccc3nnnn3n2)cc1 +505249,Clc1ccc(SCCNc2ccc3nnnn3n2)cc1,305.03817,[M-H]-,30.0,test,Clc1ccc(SCCNc2ccc3nnnn3n2)cc1 +505250,Clc1ccc(SCCNc2ccc3nnnn3n2)cc1,305.03817,[M-H]-,20.0,test,Clc1ccc(SCCNc2ccc3nnnn3n2)cc1 +505251,Clc1ccc(SCCNc2ccc3nnnn3n2)cc1,305.03817,[M-H]-,20.0,test,Clc1ccc(SCCNc2ccc3nnnn3n2)cc1 +505252,Clc1ccc(SCCNc2ccc3nnnn3n2)cc1,305.03817,[M-H]-,30.0,test,Clc1ccc(SCCNc2ccc3nnnn3n2)cc1 +505253,Clc1ccc(SCCNc2ccc3nnnn3n2)cc1,305.03817,[M-H]-,60.0,test,Clc1ccc(SCCNc2ccc3nnnn3n2)cc1 +505254,Clc1ccc(SCCNc2ccc3nnnn3n2)cc1,341.01484,[M+Cl]-,20.0,test,Clc1ccc(SCCNc2ccc3nnnn3n2)cc1 +505255,Clc1ccc(SCCNc2ccc3nnnn3n2)cc1,341.01484,[M+Cl]-,20.0,test,Clc1ccc(SCCNc2ccc3nnnn3n2)cc1 +505256,Clc1ccc(SCCNc2ccc3nnnn3n2)cc1,341.01484,[M+Cl]-,60.0,test,Clc1ccc(SCCNc2ccc3nnnn3n2)cc1 +505257,Clc1ccc(SCCNc2ccc3nnnn3n2)cc1,341.01484,[M+Cl]-,15.0,test,Clc1ccc(SCCNc2ccc3nnnn3n2)cc1 +505258,Clc1ccc(SCCNc2ccc3nnnn3n2)cc1,341.01484,[M+Cl]-,20.0,test,Clc1ccc(SCCNc2ccc3nnnn3n2)cc1 +505259,Clc1ccc(SCCNc2ccc3nnnn3n2)cc1,341.01484,[M+Cl]-,20.0,test,Clc1ccc(SCCNc2ccc3nnnn3n2)cc1 +505260,Clc1ccc(SCCNc2ccc3nnnn3n2)cc1,341.01484,[M+Cl]-,15.0,test,Clc1ccc(SCCNc2ccc3nnnn3n2)cc1 +505261,Clc1ccc(SCCNc2ccc3nnnn3n2)cc1,341.01484,[M+Cl]-,60.0,test,Clc1ccc(SCCNc2ccc3nnnn3n2)cc1 +505262,Clc1ccc(SCCNc2ccc3nnnn3n2)cc1,351.04365,[M+FA]-,20.0,test,Clc1ccc(SCCNc2ccc3nnnn3n2)cc1 +505263,Clc1ccc(SCCNc2ccc3nnnn3n2)cc1,351.04365,[M+FA]-,20.0,test,Clc1ccc(SCCNc2ccc3nnnn3n2)cc1 +505264,Clc1ccc(SCCNc2ccc3nnnn3n2)cc1,351.04365,[M+FA]-,60.0,test,Clc1ccc(SCCNc2ccc3nnnn3n2)cc1 +505265,Clc1ccc(SCCNc2ccc3nnnn3n2)cc1,351.04365,[M+FA]-,15.0,test,Clc1ccc(SCCNc2ccc3nnnn3n2)cc1 +505266,Clc1ccc(SCCNc2ccc3nnnn3n2)cc1,351.04365,[M+FA]-,20.0,test,Clc1ccc(SCCNc2ccc3nnnn3n2)cc1 +505267,Clc1ccc(SCCNc2ccc3nnnn3n2)cc1,351.04365,[M+FA]-,20.0,test,Clc1ccc(SCCNc2ccc3nnnn3n2)cc1 +505268,Clc1ccc(SCCNc2ccc3nnnn3n2)cc1,351.04365,[M+FA]-,60.0,test,Clc1ccc(SCCNc2ccc3nnnn3n2)cc1 +505269,Clc1ccc(SCCNc2ccc3nnnn3n2)cc1,351.04365,[M+FA]-,15.0,test,Clc1ccc(SCCNc2ccc3nnnn3n2)cc1 +505270,Clc1ccc(SCCNc2ccc3nnnn3n2)cc1,307.05272,[M+H]+,20.0,test,Clc1ccc(SCCNc2ccc3nnnn3n2)cc1 +505271,Clc1ccc(SCCNc2ccc3nnnn3n2)cc1,307.05272,[M+H]+,20.0,test,Clc1ccc(SCCNc2ccc3nnnn3n2)cc1 +505272,Clc1ccc(SCCNc2ccc3nnnn3n2)cc1,307.05272,[M+H]+,60.0,test,Clc1ccc(SCCNc2ccc3nnnn3n2)cc1 +505273,Clc1ccc(SCCNc2ccc3nnnn3n2)cc1,307.05272,[M+H]+,30.0,test,Clc1ccc(SCCNc2ccc3nnnn3n2)cc1 +505274,Clc1ccc(SCCNc2ccc3nnnn3n2)cc1,307.05272,[M+H]+,20.0,test,Clc1ccc(SCCNc2ccc3nnnn3n2)cc1 +505275,Clc1ccc(SCCNc2ccc3nnnn3n2)cc1,307.05272,[M+H]+,30.0,test,Clc1ccc(SCCNc2ccc3nnnn3n2)cc1 +505276,Clc1ccc(SCCNc2ccc3nnnn3n2)cc1,307.05272,[M+H]+,60.0,test,Clc1ccc(SCCNc2ccc3nnnn3n2)cc1 +505277,Clc1ccc(SCCNc2ccc3nnnn3n2)cc1,307.05272,[M+H]+,20.0,test,Clc1ccc(SCCNc2ccc3nnnn3n2)cc1 +505278,O=C(O)C1CCN(C(=O)c2ncc(C(F)(F)F)cc2)C1,287.0649,[M-H]-,20.0,test,O=C(O)C1CCN(C(=O)c2ccc(C(F)(F)F)cn2)C1 +505279,O=C(O)C1CCN(C(=O)c2ncc(C(F)(F)F)cc2)C1,287.0649,[M-H]-,20.0,test,O=C(O)C1CCN(C(=O)c2ccc(C(F)(F)F)cn2)C1 +505280,O=C(O)C1CCN(C(=O)c2ncc(C(F)(F)F)cc2)C1,287.0649,[M-H]-,60.0,test,O=C(O)C1CCN(C(=O)c2ccc(C(F)(F)F)cn2)C1 +505281,O=C(O)C1CCN(C(=O)c2ncc(C(F)(F)F)cc2)C1,287.0649,[M-H]-,30.0,test,O=C(O)C1CCN(C(=O)c2ccc(C(F)(F)F)cn2)C1 +505282,O=C(O)C1CCN(C(=O)c2ncc(C(F)(F)F)cc2)C1,287.0649,[M-H]-,20.0,test,O=C(O)C1CCN(C(=O)c2ccc(C(F)(F)F)cn2)C1 +505283,O=C(O)C1CCN(C(=O)c2ncc(C(F)(F)F)cc2)C1,287.0649,[M-H]-,60.0,test,O=C(O)C1CCN(C(=O)c2ccc(C(F)(F)F)cn2)C1 +505284,O=C(O)C1CCN(C(=O)c2ncc(C(F)(F)F)cc2)C1,287.0649,[M-H]-,30.0,test,O=C(O)C1CCN(C(=O)c2ccc(C(F)(F)F)cn2)C1 +505285,O=C(O)C1CCN(C(=O)c2ncc(C(F)(F)F)cc2)C1,287.0649,[M-H]-,20.0,test,O=C(O)C1CCN(C(=O)c2ccc(C(F)(F)F)cn2)C1 +505286,O=C(O)C1CCN(C(=O)c2ncc(C(F)(F)F)cc2)C1,289.07945,[M+H]+,20.0,test,O=C(O)C1CCN(C(=O)c2ccc(C(F)(F)F)cn2)C1 +505287,O=C(O)C1CCN(C(=O)c2ncc(C(F)(F)F)cc2)C1,289.07945,[M+H]+,20.0,test,O=C(O)C1CCN(C(=O)c2ccc(C(F)(F)F)cn2)C1 +505288,O=C(O)C1CCN(C(=O)c2ncc(C(F)(F)F)cc2)C1,289.07945,[M+H]+,60.0,test,O=C(O)C1CCN(C(=O)c2ccc(C(F)(F)F)cn2)C1 +505289,O=C(O)C1CCN(C(=O)c2ncc(C(F)(F)F)cc2)C1,289.07945,[M+H]+,30.0,test,O=C(O)C1CCN(C(=O)c2ccc(C(F)(F)F)cn2)C1 +505290,O=C(O)C1CCN(C(=O)c2ncc(C(F)(F)F)cc2)C1,289.07945,[M+H]+,20.0,test,O=C(O)C1CCN(C(=O)c2ccc(C(F)(F)F)cn2)C1 +505291,O=C(O)C1CCN(C(=O)c2ncc(C(F)(F)F)cc2)C1,289.07945,[M+H]+,20.0,test,O=C(O)C1CCN(C(=O)c2ccc(C(F)(F)F)cn2)C1 +505292,O=C(O)C1CCN(C(=O)c2ncc(C(F)(F)F)cc2)C1,289.07945,[M+H]+,20.0,test,O=C(O)C1CCN(C(=O)c2ccc(C(F)(F)F)cn2)C1 +505293,O=C(O)C1CCN(C(=O)c2ncc(C(F)(F)F)cc2)C1,289.07945,[M+H]+,60.0,test,O=C(O)C1CCN(C(=O)c2ccc(C(F)(F)F)cn2)C1 +505294,O=C(O)C1CCN(C(=O)c2ncc(C(F)(F)F)cc2)C1,289.07945,[M+H]+,30.0,test,O=C(O)C1CCN(C(=O)c2ccc(C(F)(F)F)cn2)C1 +505295,O=C(O)C1CCN(C(=O)c2ncc(C(F)(F)F)cc2)C1,289.07945,[M+H]+,20.0,test,O=C(O)C1CCN(C(=O)c2ccc(C(F)(F)F)cn2)C1 +505296,COC(=O)Nc1nc(SCc2cc(C(F)(F)F)ccc2)n[nH]1,333.06276,[M+H]+,20.0,test,COC(=O)Nc1nc(SCc2cccc(C(F)(F)F)c2)n[nH]1 +505297,COC(=O)Nc1nc(SCc2cc(C(F)(F)F)ccc2)n[nH]1,333.06276,[M+H]+,20.0,test,COC(=O)Nc1nc(SCc2cccc(C(F)(F)F)c2)n[nH]1 +505298,COC(=O)Nc1nc(SCc2cc(C(F)(F)F)ccc2)n[nH]1,333.06276,[M+H]+,60.0,test,COC(=O)Nc1nc(SCc2cccc(C(F)(F)F)c2)n[nH]1 +505299,COC(=O)Nc1nc(SCc2cc(C(F)(F)F)ccc2)n[nH]1,333.06276,[M+H]+,30.0,test,COC(=O)Nc1nc(SCc2cccc(C(F)(F)F)c2)n[nH]1 +505300,COC(=O)Nc1nc(SCc2cc(C(F)(F)F)ccc2)n[nH]1,333.06276,[M+H]+,20.0,test,COC(=O)Nc1nc(SCc2cccc(C(F)(F)F)c2)n[nH]1 +505301,COC(=O)Nc1nc(SCc2cc(C(F)(F)F)ccc2)n[nH]1,333.06276,[M+H]+,60.0,test,COC(=O)Nc1nc(SCc2cccc(C(F)(F)F)c2)n[nH]1 +505302,COC(=O)Nc1nc(SCc2cc(C(F)(F)F)ccc2)n[nH]1,333.06276,[M+H]+,30.0,test,COC(=O)Nc1nc(SCc2cccc(C(F)(F)F)c2)n[nH]1 +505303,COC(=O)Nc1nc(SCc2cc(C(F)(F)F)ccc2)n[nH]1,333.06276,[M+H]+,20.0,test,COC(=O)Nc1nc(SCc2cccc(C(F)(F)F)c2)n[nH]1 +505304,COC(=O)Nc1nc(SCc2cccc(C(F)(F)F)c2)n[nH]1,333.06276,[M+H]+,20.0,test,COC(=O)Nc1nc(SCc2cccc(C(F)(F)F)c2)n[nH]1 +505305,COC(=O)Nc1nc(SCc2cccc(C(F)(F)F)c2)n[nH]1,333.06276,[M+H]+,20.0,test,COC(=O)Nc1nc(SCc2cccc(C(F)(F)F)c2)n[nH]1 +505306,COC(=O)Nc1nc(SCc2cccc(C(F)(F)F)c2)n[nH]1,333.06276,[M+H]+,60.0,test,COC(=O)Nc1nc(SCc2cccc(C(F)(F)F)c2)n[nH]1 +505307,COC(=O)Nc1nc(SCc2cccc(C(F)(F)F)c2)n[nH]1,333.06276,[M+H]+,30.0,test,COC(=O)Nc1nc(SCc2cccc(C(F)(F)F)c2)n[nH]1 +505308,COC(=O)Nc1nc(SCc2cccc(C(F)(F)F)c2)n[nH]1,333.06276,[M+H]+,20.0,test,COC(=O)Nc1nc(SCc2cccc(C(F)(F)F)c2)n[nH]1 +505309,COC(=O)c1sccc1NC(=O)CSc1ncccn1,310.03146,[M+H]+,20.0,test,COC(=O)c1sccc1NC(=O)CSc1ncccn1 +505310,COC(=O)c1sccc1NC(=O)CSc1ncccn1,310.03146,[M+H]+,20.0,test,COC(=O)c1sccc1NC(=O)CSc1ncccn1 +505311,COC(=O)c1sccc1NC(=O)CSc1ncccn1,310.03146,[M+H]+,60.0,test,COC(=O)c1sccc1NC(=O)CSc1ncccn1 +505312,COC(=O)c1sccc1NC(=O)CSc1ncccn1,310.03146,[M+H]+,15.0,test,COC(=O)c1sccc1NC(=O)CSc1ncccn1 +505313,COC(=O)c1sccc1NC(=O)CSc1ncccn1,310.03146,[M+H]+,20.0,test,COC(=O)c1sccc1NC(=O)CSc1ncccn1 +505314,COc1nonc1NC(=O)CSc1nc2ccccc2[nH]1,304.05098,[M-H]-,20.0,test,COc1nonc1NC(=O)CSc1nc2ccccc2[nH]1 +505315,COc1nonc1NC(=O)CSc1nc2ccccc2[nH]1,304.05098,[M-H]-,20.0,test,COc1nonc1NC(=O)CSc1nc2ccccc2[nH]1 +505316,COc1nonc1NC(=O)CSc1nc2ccccc2[nH]1,304.05098,[M-H]-,60.0,test,COc1nonc1NC(=O)CSc1nc2ccccc2[nH]1 +505317,COc1nonc1NC(=O)CSc1nc2ccccc2[nH]1,304.05098,[M-H]-,15.0,test,COc1nonc1NC(=O)CSc1nc2ccccc2[nH]1 +505318,COc1nonc1NC(=O)CSc1nc2ccccc2[nH]1,304.05098,[M-H]-,20.0,test,COc1nonc1NC(=O)CSc1nc2ccccc2[nH]1 +505319,COc1nonc1NC(=O)CSc1nc2ccccc2[nH]1,304.05098,[M-H]-,20.0,test,COc1nonc1NC(=O)CSc1nc2ccccc2[nH]1 +505320,COc1nonc1NC(=O)CSc1nc2ccccc2[nH]1,304.05098,[M-H]-,15.0,test,COc1nonc1NC(=O)CSc1nc2ccccc2[nH]1 +505321,COc1nonc1NC(=O)CSc1nc2ccccc2[nH]1,304.05098,[M-H]-,60.0,test,COc1nonc1NC(=O)CSc1nc2ccccc2[nH]1 +505322,COc1nonc1NC(=O)CSc1nc2ccccc2[nH]1,306.06554,[M+H]+,20.0,test,COc1nonc1NC(=O)CSc1nc2ccccc2[nH]1 +505323,COc1nonc1NC(=O)CSc1nc2ccccc2[nH]1,306.06554,[M+H]+,20.0,test,COc1nonc1NC(=O)CSc1nc2ccccc2[nH]1 +505324,COc1nonc1NC(=O)CSc1nc2ccccc2[nH]1,306.06554,[M+H]+,60.0,test,COc1nonc1NC(=O)CSc1nc2ccccc2[nH]1 +505325,COc1nonc1NC(=O)CSc1nc2ccccc2[nH]1,306.06554,[M+H]+,30.0,test,COc1nonc1NC(=O)CSc1nc2ccccc2[nH]1 +505326,COc1nonc1NC(=O)CSc1nc2ccccc2[nH]1,306.06554,[M+H]+,20.0,test,COc1nonc1NC(=O)CSc1nc2ccccc2[nH]1 +505327,COc1ccc(NC(=O)CSc2nnc(C)o2)cc1Cl,312.02151,[M-H]-,20.0,test,COc1ccc(NC(=O)CSc2nnc(C)o2)cc1Cl +505328,COc1ccc(NC(=O)CSc2nnc(C)o2)cc1Cl,312.02151,[M-H]-,20.0,test,COc1ccc(NC(=O)CSc2nnc(C)o2)cc1Cl +505329,COc1ccc(NC(=O)CSc2nnc(C)o2)cc1Cl,312.02151,[M-H]-,60.0,test,COc1ccc(NC(=O)CSc2nnc(C)o2)cc1Cl +505330,COc1ccc(NC(=O)CSc2nnc(C)o2)cc1Cl,312.02151,[M-H]-,30.0,test,COc1ccc(NC(=O)CSc2nnc(C)o2)cc1Cl +505331,COc1ccc(NC(=O)CSc2nnc(C)o2)cc1Cl,312.02151,[M-H]-,20.0,test,COc1ccc(NC(=O)CSc2nnc(C)o2)cc1Cl +505332,CCn1cc(Cl)c(C(=O)Nc2ccsc2C(=O)OC)n1,314.03607,[M+H]+,15.0,test,CCn1cc(Cl)c(C(=O)Nc2ccsc2C(=O)OC)n1 +505333,CCn1cc(Cl)c(C(=O)Nc2ccsc2C(=O)OC)n1,314.03607,[M+H]+,15.0,test,CCn1cc(Cl)c(C(=O)Nc2ccsc2C(=O)OC)n1 +505334,CCn1cc(Cl)c(C(=O)Nc2ccsc2C(=O)OC)n1,314.03607,[M+H]+,20.0,test,CCn1cc(Cl)c(C(=O)Nc2ccsc2C(=O)OC)n1 +505335,CCn1cc(Cl)c(C(=O)Nc2ccsc2C(=O)OC)n1,314.03607,[M+H]+,60.0,test,CCn1cc(Cl)c(C(=O)Nc2ccsc2C(=O)OC)n1 +505336,CCn1cc(Cl)c(C(=O)Nc2ccsc2C(=O)OC)n1,314.03607,[M+H]+,15.0,test,CCn1cc(Cl)c(C(=O)Nc2ccsc2C(=O)OC)n1 +505337,CCn1cc(Cl)c(C(=O)Nc2ccsc2C(=O)OC)n1,314.03607,[M+H]+,60.0,test,CCn1cc(Cl)c(C(=O)Nc2ccsc2C(=O)OC)n1 +505338,CCn1cc(Cl)c(C(=O)Nc2ccsc2C(=O)OC)n1,314.03607,[M+H]+,20.0,test,CCn1cc(Cl)c(C(=O)Nc2ccsc2C(=O)OC)n1 +505339,CCn1cc(Cl)c(C(=O)Nc2ccsc2C(=O)OC)n1,314.03607,[M+H]+,15.0,test,CCn1cc(Cl)c(C(=O)Nc2ccsc2C(=O)OC)n1 +505340,COc1ccc(NC(=O)CSc2nnc(C)o2)cc1Cl,314.03607,[M+H]+,20.0,test,COc1ccc(NC(=O)CSc2nnc(C)o2)cc1Cl +505341,COc1ccc(NC(=O)CSc2nnc(C)o2)cc1Cl,314.03607,[M+H]+,20.0,test,COc1ccc(NC(=O)CSc2nnc(C)o2)cc1Cl +505342,COc1ccc(NC(=O)CSc2nnc(C)o2)cc1Cl,314.03607,[M+H]+,60.0,test,COc1ccc(NC(=O)CSc2nnc(C)o2)cc1Cl +505343,COc1ccc(NC(=O)CSc2nnc(C)o2)cc1Cl,314.03607,[M+H]+,30.0,test,COc1ccc(NC(=O)CSc2nnc(C)o2)cc1Cl +505344,COc1ccc(NC(=O)CSc2nnc(C)o2)cc1Cl,314.03607,[M+H]+,20.0,test,COc1ccc(NC(=O)CSc2nnc(C)o2)cc1Cl +505345,Cc1c(S(=O)(=O)Nc2cn(CC(=O)O)nc2)ccc(Cl)c1,328.01643,[M-H]-,20.0,test,Cc1cc(Cl)ccc1S(=O)(=O)Nc1cnn(CC(=O)O)c1 +505346,Cc1c(S(=O)(=O)Nc2cn(CC(=O)O)nc2)ccc(Cl)c1,328.01643,[M-H]-,20.0,test,Cc1cc(Cl)ccc1S(=O)(=O)Nc1cnn(CC(=O)O)c1 +505347,Cc1c(S(=O)(=O)Nc2cn(CC(=O)O)nc2)ccc(Cl)c1,328.01643,[M-H]-,60.0,test,Cc1cc(Cl)ccc1S(=O)(=O)Nc1cnn(CC(=O)O)c1 +505348,Cc1c(S(=O)(=O)Nc2cn(CC(=O)O)nc2)ccc(Cl)c1,328.01643,[M-H]-,30.0,test,Cc1cc(Cl)ccc1S(=O)(=O)Nc1cnn(CC(=O)O)c1 +505349,Cc1c(S(=O)(=O)Nc2cn(CC(=O)O)nc2)ccc(Cl)c1,328.01643,[M-H]-,20.0,test,Cc1cc(Cl)ccc1S(=O)(=O)Nc1cnn(CC(=O)O)c1 +505350,CC(C(=O)Nc1cn(C)nc1)n1nc(C(F)(F)F)ccc1=O,314.08703,[M-H]-,20.0,test,CC(C(=O)Nc1cnn(C)c1)n1nc(C(F)(F)F)ccc1=O +505351,CC(C(=O)Nc1cn(C)nc1)n1nc(C(F)(F)F)ccc1=O,314.08703,[M-H]-,20.0,test,CC(C(=O)Nc1cnn(C)c1)n1nc(C(F)(F)F)ccc1=O +505352,CC(C(=O)Nc1cn(C)nc1)n1nc(C(F)(F)F)ccc1=O,314.08703,[M-H]-,60.0,test,CC(C(=O)Nc1cnn(C)c1)n1nc(C(F)(F)F)ccc1=O +505353,CC(C(=O)Nc1cn(C)nc1)n1nc(C(F)(F)F)ccc1=O,314.08703,[M-H]-,15.0,test,CC(C(=O)Nc1cnn(C)c1)n1nc(C(F)(F)F)ccc1=O +505354,CC(C(=O)Nc1cn(C)nc1)n1nc(C(F)(F)F)ccc1=O,314.08703,[M-H]-,20.0,test,CC(C(=O)Nc1cnn(C)c1)n1nc(C(F)(F)F)ccc1=O +505355,CC(C(=O)Nc1cn(C)nc1)n1nc(C(F)(F)F)ccc1=O,314.08703,[M-H]-,60.0,test,CC(C(=O)Nc1cnn(C)c1)n1nc(C(F)(F)F)ccc1=O +505356,CC(C(=O)Nc1cn(C)nc1)n1nc(C(F)(F)F)ccc1=O,314.08703,[M-H]-,15.0,test,CC(C(=O)Nc1cnn(C)c1)n1nc(C(F)(F)F)ccc1=O +505357,CC(C(=O)Nc1cn(C)nc1)n1nc(C(F)(F)F)ccc1=O,314.08703,[M-H]-,20.0,test,CC(C(=O)Nc1cnn(C)c1)n1nc(C(F)(F)F)ccc1=O +505358,CC(C(=O)Nc1cn(C)nc1)n1nc(C(F)(F)F)ccc1=O,350.06371,[M+Cl]-,20.0,test,CC(C(=O)Nc1cnn(C)c1)n1nc(C(F)(F)F)ccc1=O +505359,CC(C(=O)Nc1cn(C)nc1)n1nc(C(F)(F)F)ccc1=O,360.09251,[M+FA]-,20.0,test,CC(C(=O)Nc1cnn(C)c1)n1nc(C(F)(F)F)ccc1=O +505360,CC(C(=O)Nc1cn(C)nc1)n1nc(C(F)(F)F)ccc1=O,360.09251,[M+FA]-,20.0,test,CC(C(=O)Nc1cnn(C)c1)n1nc(C(F)(F)F)ccc1=O +505361,CC(C(=O)Nc1cn(C)nc1)n1nc(C(F)(F)F)ccc1=O,360.09251,[M+FA]-,60.0,test,CC(C(=O)Nc1cnn(C)c1)n1nc(C(F)(F)F)ccc1=O +505362,CC(C(=O)Nc1cn(C)nc1)n1nc(C(F)(F)F)ccc1=O,360.09251,[M+FA]-,15.0,test,CC(C(=O)Nc1cnn(C)c1)n1nc(C(F)(F)F)ccc1=O +505363,CC(C(=O)Nc1cn(C)nc1)n1nc(C(F)(F)F)ccc1=O,360.09251,[M+FA]-,20.0,test,CC(C(=O)Nc1cnn(C)c1)n1nc(C(F)(F)F)ccc1=O +505364,CC(C(=O)Nc1cn(C)nc1)n1nc(C(F)(F)F)ccc1=O,316.10159,[M+H]+,20.0,test,CC(C(=O)Nc1cnn(C)c1)n1nc(C(F)(F)F)ccc1=O +505365,CC(C(=O)Nc1cn(C)nc1)n1nc(C(F)(F)F)ccc1=O,316.10159,[M+H]+,20.0,test,CC(C(=O)Nc1cnn(C)c1)n1nc(C(F)(F)F)ccc1=O +505366,CC(C(=O)Nc1cn(C)nc1)n1nc(C(F)(F)F)ccc1=O,316.10159,[M+H]+,60.0,test,CC(C(=O)Nc1cnn(C)c1)n1nc(C(F)(F)F)ccc1=O +505367,CC(C(=O)Nc1cn(C)nc1)n1nc(C(F)(F)F)ccc1=O,316.10159,[M+H]+,15.0,test,CC(C(=O)Nc1cnn(C)c1)n1nc(C(F)(F)F)ccc1=O +505368,CC(C(=O)Nc1cn(C)nc1)n1nc(C(F)(F)F)ccc1=O,316.10159,[M+H]+,20.0,test,CC(C(=O)Nc1cnn(C)c1)n1nc(C(F)(F)F)ccc1=O +505369,Cc1cc(NC(=O)C(C)n2nc(C(F)(F)F)ccc2=O)n[nH]1,314.08703,[M-H]-,20.0,test,Cc1cc(NC(=O)C(C)n2nc(C(F)(F)F)ccc2=O)n[nH]1 +505370,Cc1cc(NC(=O)C(C)n2nc(C(F)(F)F)ccc2=O)n[nH]1,314.08703,[M-H]-,20.0,test,Cc1cc(NC(=O)C(C)n2nc(C(F)(F)F)ccc2=O)n[nH]1 +505371,Cc1cc(NC(=O)C(C)n2nc(C(F)(F)F)ccc2=O)n[nH]1,314.08703,[M-H]-,60.0,test,Cc1cc(NC(=O)C(C)n2nc(C(F)(F)F)ccc2=O)n[nH]1 +505372,Cc1cc(NC(=O)C(C)n2nc(C(F)(F)F)ccc2=O)n[nH]1,314.08703,[M-H]-,15.0,test,Cc1cc(NC(=O)C(C)n2nc(C(F)(F)F)ccc2=O)n[nH]1 +505373,Cc1cc(NC(=O)C(C)n2nc(C(F)(F)F)ccc2=O)n[nH]1,314.08703,[M-H]-,20.0,test,Cc1cc(NC(=O)C(C)n2nc(C(F)(F)F)ccc2=O)n[nH]1 +505374,Cc1cc(NC(=O)C(C)n2nc(C(F)(F)F)ccc2=O)n[nH]1,314.08703,[M-H]-,20.0,test,Cc1cc(NC(=O)C(C)n2nc(C(F)(F)F)ccc2=O)n[nH]1 +505375,Cc1cc(NC(=O)C(C)n2nc(C(F)(F)F)ccc2=O)n[nH]1,314.08703,[M-H]-,15.0,test,Cc1cc(NC(=O)C(C)n2nc(C(F)(F)F)ccc2=O)n[nH]1 +505376,Cc1cc(NC(=O)C(C)n2nc(C(F)(F)F)ccc2=O)n[nH]1,314.08703,[M-H]-,60.0,test,Cc1cc(NC(=O)C(C)n2nc(C(F)(F)F)ccc2=O)n[nH]1 +505377,Cc1cc(NC(=O)C(C)n2nc(C(F)(F)F)ccc2=O)n[nH]1,350.06371,[M+Cl]-,20.0,test,Cc1cc(NC(=O)C(C)n2nc(C(F)(F)F)ccc2=O)n[nH]1 +505378,Cc1cc(NC(=O)C(C)n2nc(C(F)(F)F)ccc2=O)n[nH]1,350.06371,[M+Cl]-,20.0,test,Cc1cc(NC(=O)C(C)n2nc(C(F)(F)F)ccc2=O)n[nH]1 +505379,Cc1cc(NC(=O)C(C)n2nc(C(F)(F)F)ccc2=O)n[nH]1,350.06371,[M+Cl]-,60.0,test,Cc1cc(NC(=O)C(C)n2nc(C(F)(F)F)ccc2=O)n[nH]1 +505380,Cc1cc(NC(=O)C(C)n2nc(C(F)(F)F)ccc2=O)n[nH]1,350.06371,[M+Cl]-,15.0,test,Cc1cc(NC(=O)C(C)n2nc(C(F)(F)F)ccc2=O)n[nH]1 +505381,Cc1cc(NC(=O)C(C)n2nc(C(F)(F)F)ccc2=O)n[nH]1,350.06371,[M+Cl]-,20.0,test,Cc1cc(NC(=O)C(C)n2nc(C(F)(F)F)ccc2=O)n[nH]1 +505382,CC(C(=O)Nc1cnn(C)c1)n1nc(C(F)(F)F)ccc1=O,314.08703,[M-H]-,15.0,test,CC(C(=O)Nc1cnn(C)c1)n1nc(C(F)(F)F)ccc1=O +505383,CC(C(=O)Nc1cnn(C)c1)n1nc(C(F)(F)F)ccc1=O,314.08703,[M-H]-,15.0,test,CC(C(=O)Nc1cnn(C)c1)n1nc(C(F)(F)F)ccc1=O +505384,CC(C(=O)Nc1cnn(C)c1)n1nc(C(F)(F)F)ccc1=O,314.08703,[M-H]-,20.0,test,CC(C(=O)Nc1cnn(C)c1)n1nc(C(F)(F)F)ccc1=O +505385,CC(C(=O)Nc1cnn(C)c1)n1nc(C(F)(F)F)ccc1=O,314.08703,[M-H]-,60.0,test,CC(C(=O)Nc1cnn(C)c1)n1nc(C(F)(F)F)ccc1=O +505386,CC(C(=O)Nc1cnn(C)c1)n1nc(C(F)(F)F)ccc1=O,314.08703,[M-H]-,15.0,test,CC(C(=O)Nc1cnn(C)c1)n1nc(C(F)(F)F)ccc1=O +505387,CC(C(=O)Nc1cnn(C)c1)n1nc(C(F)(F)F)ccc1=O,316.10159,[M+H]+,20.0,test,CC(C(=O)Nc1cnn(C)c1)n1nc(C(F)(F)F)ccc1=O +505388,CC(C(=O)Nc1cnn(C)c1)n1nc(C(F)(F)F)ccc1=O,316.10159,[M+H]+,20.0,test,CC(C(=O)Nc1cnn(C)c1)n1nc(C(F)(F)F)ccc1=O +505389,CC(C(=O)Nc1cnn(C)c1)n1nc(C(F)(F)F)ccc1=O,316.10159,[M+H]+,60.0,test,CC(C(=O)Nc1cnn(C)c1)n1nc(C(F)(F)F)ccc1=O +505390,CC(C(=O)Nc1cnn(C)c1)n1nc(C(F)(F)F)ccc1=O,316.10159,[M+H]+,15.0,test,CC(C(=O)Nc1cnn(C)c1)n1nc(C(F)(F)F)ccc1=O +505391,CC(C(=O)Nc1cnn(C)c1)n1nc(C(F)(F)F)ccc1=O,316.10159,[M+H]+,20.0,test,CC(C(=O)Nc1cnn(C)c1)n1nc(C(F)(F)F)ccc1=O +505392,Cc1cc(NC(=O)C(C)n2nc(C(F)(F)F)ccc2=O)n[nH]1,316.10159,[M+H]+,20.0,test,Cc1cc(NC(=O)C(C)n2nc(C(F)(F)F)ccc2=O)n[nH]1 +505393,Cc1cc(NC(=O)C(C)n2nc(C(F)(F)F)ccc2=O)n[nH]1,316.10159,[M+H]+,20.0,test,Cc1cc(NC(=O)C(C)n2nc(C(F)(F)F)ccc2=O)n[nH]1 +505394,Cc1cc(NC(=O)C(C)n2nc(C(F)(F)F)ccc2=O)n[nH]1,316.10159,[M+H]+,60.0,test,Cc1cc(NC(=O)C(C)n2nc(C(F)(F)F)ccc2=O)n[nH]1 +505395,Cc1cc(NC(=O)C(C)n2nc(C(F)(F)F)ccc2=O)n[nH]1,316.10159,[M+H]+,15.0,test,Cc1cc(NC(=O)C(C)n2nc(C(F)(F)F)ccc2=O)n[nH]1 +505396,Cc1cc(NC(=O)C(C)n2nc(C(F)(F)F)ccc2=O)n[nH]1,316.10159,[M+H]+,20.0,test,Cc1cc(NC(=O)C(C)n2nc(C(F)(F)F)ccc2=O)n[nH]1 +505397,Cc1cc(NC(=O)C(C)n2nc(C(F)(F)F)ccc2=O)n[nH]1,316.10159,[M+H]+,60.0,test,Cc1cc(NC(=O)C(C)n2nc(C(F)(F)F)ccc2=O)n[nH]1 +505398,Cc1cc(NC(=O)C(C)n2nc(C(F)(F)F)ccc2=O)n[nH]1,316.10159,[M+H]+,15.0,test,Cc1cc(NC(=O)C(C)n2nc(C(F)(F)F)ccc2=O)n[nH]1 +505399,Cc1cc(NC(=O)C(C)n2nc(C(F)(F)F)ccc2=O)n[nH]1,316.10159,[M+H]+,20.0,test,Cc1cc(NC(=O)C(C)n2nc(C(F)(F)F)ccc2=O)n[nH]1 +505400,NCCNC(=O)c1c(-c2cc(F)ccc2)scn1,248.06523,[M+H-H2O]+,20.0,test,NCCNC(=O)c1ncsc1-c1cccc(F)c1 +505401,NCCNC(=O)c1c(-c2cc(F)ccc2)scn1,248.06523,[M+H-H2O]+,60.0,test,NCCNC(=O)c1ncsc1-c1cccc(F)c1 +505402,NCCNC(=O)c1c(-c2cc(F)ccc2)scn1,248.06523,[M+H-H2O]+,45.0,test,NCCNC(=O)c1ncsc1-c1cccc(F)c1 +505403,NCCNC(=O)c1c(-c2cc(F)ccc2)scn1,266.07579,[M+H]+,20.0,test,NCCNC(=O)c1ncsc1-c1cccc(F)c1 +505404,NCCNC(=O)c1c(-c2cc(F)ccc2)scn1,266.07579,[M+H]+,20.0,test,NCCNC(=O)c1ncsc1-c1cccc(F)c1 +505405,NCCNC(=O)c1c(-c2cc(F)ccc2)scn1,266.07579,[M+H]+,60.0,test,NCCNC(=O)c1ncsc1-c1cccc(F)c1 +505406,NCCNC(=O)c1c(-c2cc(F)ccc2)scn1,266.07579,[M+H]+,15.0,test,NCCNC(=O)c1ncsc1-c1cccc(F)c1 +505407,NCCNC(=O)c1c(-c2cc(F)ccc2)scn1,266.07579,[M+H]+,20.0,test,NCCNC(=O)c1ncsc1-c1cccc(F)c1 +505408,COc1cccc(NC(=O)c2nn(C)cc2I)c1,358.0047,[M+H]+,20.0,test,COc1cccc(NC(=O)c2nn(C)cc2I)c1 +505409,COc1cccc(NC(=O)c2nn(C)cc2I)c1,358.0047,[M+H]+,20.0,test,COc1cccc(NC(=O)c2nn(C)cc2I)c1 +505410,COc1cccc(NC(=O)c2nn(C)cc2I)c1,358.0047,[M+H]+,60.0,test,COc1cccc(NC(=O)c2nn(C)cc2I)c1 +505411,COc1cccc(NC(=O)c2nn(C)cc2I)c1,358.0047,[M+H]+,30.0,test,COc1cccc(NC(=O)c2nn(C)cc2I)c1 +505412,COc1cccc(NC(=O)c2nn(C)cc2I)c1,358.0047,[M+H]+,20.0,test,COc1cccc(NC(=O)c2nn(C)cc2I)c1 +505413,COc1cccc(NC(=O)c2nn(C)cc2I)c1,358.0047,[M+H]+,30.0,test,COc1cccc(NC(=O)c2nn(C)cc2I)c1 +505414,COc1cccc(NC(=O)c2nn(C)cc2I)c1,358.0047,[M+H]+,20.0,test,COc1cccc(NC(=O)c2nn(C)cc2I)c1 +505415,COc1cccc(NC(=O)c2nn(C)cc2I)c1,358.0047,[M+H]+,60.0,test,COc1cccc(NC(=O)c2nn(C)cc2I)c1 +505416,Oc1ccccc1NCc1ccccn1,201.10224,[M+H]+,30.0,test,Oc1ccccc1NCc1ccccn1 +505417,Oc1ccccc1NCc1ccccn1,201.10224,[M+H]+,30.0,test,Oc1ccccc1NCc1ccccn1 +505418,Oc1ccccc1NCc1ccccn1,201.10224,[M+H]+,20.0,test,Oc1ccccc1NCc1ccccn1 +505419,Oc1ccccc1NCc1ccccn1,201.10224,[M+H]+,60.0,test,Oc1ccccc1NCc1ccccn1 +505420,Oc1ccccc1NCc1ccccn1,201.10224,[M+H]+,30.0,test,Oc1ccccc1NCc1ccccn1 +505421,Oc1ccccc1NCc1ccccn1,201.10224,[M+H]+,20.0,test,Oc1ccccc1NCc1ccccn1 +505422,Oc1ccccc1NCc1ccccn1,201.10224,[M+H]+,20.0,test,Oc1ccccc1NCc1ccccn1 +505423,Oc1ccccc1NCc1ccccn1,201.10224,[M+H]+,60.0,test,Oc1ccccc1NCc1ccccn1 +505424,Oc1ccccc1NCc1ccccn1,201.10224,[M+H]+,30.0,test,Oc1ccccc1NCc1ccccn1 +505425,Oc1ccccc1NCc1ccccn1,201.10224,[M+H]+,20.0,test,Oc1ccccc1NCc1ccccn1 +505426,Oc1ccccc1NCc1ccccn1,201.10224,[M+H]+,20.0,test,Oc1ccccc1NCc1ccccn1 +505427,Oc1ccccc1NCc1ccccn1,201.10224,[M+H]+,20.0,test,Oc1ccccc1NCc1ccccn1 +505428,Oc1ccccc1NCc1ccccn1,201.10224,[M+H]+,60.0,test,Oc1ccccc1NCc1ccccn1 +505429,Oc1ccccc1NCc1ccccn1,201.10224,[M+H]+,30.0,test,Oc1ccccc1NCc1ccccn1 +505430,Oc1ccccc1NCc1ccccn1,201.10224,[M+H]+,20.0,test,Oc1ccccc1NCc1ccccn1 +505431,CC1=NCCc2c1[nH]c1cc(O)ccc21,199.08769,[M-H]-,20.0,test,CC1=NCCc2c1[nH]c1cc(O)ccc21 +505432,CC1=NCCc2c1[nH]c1cc(O)ccc21,199.08769,[M-H]-,20.0,test,CC1=NCCc2c1[nH]c1cc(O)ccc21 +505433,CC1=NCCc2c1[nH]c1cc(O)ccc21,199.08769,[M-H]-,45.0,test,CC1=NCCc2c1[nH]c1cc(O)ccc21 +505434,CC1=NCCc2c1[nH]c1cc(O)ccc21,199.08769,[M-H]-,60.0,test,CC1=NCCc2c1[nH]c1cc(O)ccc21 +505435,CC1=NCCc2c1[nH]c1cc(O)ccc21,199.08769,[M-H]-,20.0,test,CC1=NCCc2c1[nH]c1cc(O)ccc21 +505436,CC1=NCCc2c1[nH]c1cc(O)ccc21,201.10224,[M+H]+,20.0,test,CC1=NCCc2c1[nH]c1cc(O)ccc21 +505437,CC1=NCCc2c1[nH]c1cc(O)ccc21,201.10224,[M+H]+,20.0,test,CC1=NCCc2c1[nH]c1cc(O)ccc21 +505438,CC1=NCCc2c1[nH]c1cc(O)ccc21,201.10224,[M+H]+,60.0,test,CC1=NCCc2c1[nH]c1cc(O)ccc21 +505439,CC1=NCCc2c1[nH]c1cc(O)ccc21,201.10224,[M+H]+,20.0,test,CC1=NCCc2c1[nH]c1cc(O)ccc21 +505440,CC1=NCCc2c1[nH]c1cc(O)ccc21,201.10224,[M+H]+,60.0,test,CC1=NCCc2c1[nH]c1cc(O)ccc21 +505441,COc1ccc(CNC(=O)Nc2ncc([N+](=O)[O-])s2)cc1,307.05065,[M-H]-,20.0,test,COc1ccc(CNC(=O)Nc2ncc([N+](=O)[O-])s2)cc1 +505442,COc1ccc(CNC(=O)Nc2ncc([N+](=O)[O-])s2)cc1,307.05065,[M-H]-,20.0,test,COc1ccc(CNC(=O)Nc2ncc([N+](=O)[O-])s2)cc1 +505443,COc1ccc(CNC(=O)Nc2ncc([N+](=O)[O-])s2)cc1,307.05065,[M-H]-,60.0,test,COc1ccc(CNC(=O)Nc2ncc([N+](=O)[O-])s2)cc1 +505444,COc1ccc(CNC(=O)Nc2ncc([N+](=O)[O-])s2)cc1,307.05065,[M-H]-,30.0,test,COc1ccc(CNC(=O)Nc2ncc([N+](=O)[O-])s2)cc1 +505445,COc1ccc(CNC(=O)Nc2ncc([N+](=O)[O-])s2)cc1,307.05065,[M-H]-,20.0,test,COc1ccc(CNC(=O)Nc2ncc([N+](=O)[O-])s2)cc1 +505446,COc1ccc(CNC(=O)Nc2ncc([N+](=O)[O-])s2)cc1,307.05065,[M-H]-,60.0,test,COc1ccc(CNC(=O)Nc2ncc([N+](=O)[O-])s2)cc1 +505447,COc1ccc(CNC(=O)Nc2ncc([N+](=O)[O-])s2)cc1,307.05065,[M-H]-,30.0,test,COc1ccc(CNC(=O)Nc2ncc([N+](=O)[O-])s2)cc1 +505448,COc1ccc(CNC(=O)Nc2ncc([N+](=O)[O-])s2)cc1,307.05065,[M-H]-,20.0,test,COc1ccc(CNC(=O)Nc2ncc([N+](=O)[O-])s2)cc1 +505449,COc1ccc(CNC(=O)Nc2ncc([N+](=O)[O-])s2)cc1,309.0652,[M+H]+,20.0,test,COc1ccc(CNC(=O)Nc2ncc([N+](=O)[O-])s2)cc1 +505450,COc1ccc(CNC(=O)Nc2ncc([N+](=O)[O-])s2)cc1,309.0652,[M+H]+,20.0,test,COc1ccc(CNC(=O)Nc2ncc([N+](=O)[O-])s2)cc1 +505451,COc1ccc(CNC(=O)Nc2ncc([N+](=O)[O-])s2)cc1,309.0652,[M+H]+,60.0,test,COc1ccc(CNC(=O)Nc2ncc([N+](=O)[O-])s2)cc1 +505452,COc1ccc(CNC(=O)Nc2ncc([N+](=O)[O-])s2)cc1,309.0652,[M+H]+,15.0,test,COc1ccc(CNC(=O)Nc2ncc([N+](=O)[O-])s2)cc1 +505453,COc1ccc(CNC(=O)Nc2ncc([N+](=O)[O-])s2)cc1,309.0652,[M+H]+,20.0,test,COc1ccc(CNC(=O)Nc2ncc([N+](=O)[O-])s2)cc1 +505454,Cc1nc(Nc2nc(-c3c[nH]nc3)c(C)s2)ncc1,273.09169,[M+H]+,20.0,test,Cc1ccnc(Nc2nc(-c3cn[nH]c3)c(C)s2)n1 +505455,Cc1nc(Nc2nc(-c3c[nH]nc3)c(C)s2)ncc1,273.09169,[M+H]+,20.0,test,Cc1ccnc(Nc2nc(-c3cn[nH]c3)c(C)s2)n1 +505456,Cc1nc(Nc2nc(-c3c[nH]nc3)c(C)s2)ncc1,273.09169,[M+H]+,60.0,test,Cc1ccnc(Nc2nc(-c3cn[nH]c3)c(C)s2)n1 +505457,Cc1nc(Nc2nc(-c3c[nH]nc3)c(C)s2)ncc1,273.09169,[M+H]+,20.0,test,Cc1ccnc(Nc2nc(-c3cn[nH]c3)c(C)s2)n1 +505458,Cc1nc(Nc2nc(-c3c[nH]nc3)c(C)s2)ncc1,273.09169,[M+H]+,60.0,test,Cc1ccnc(Nc2nc(-c3cn[nH]c3)c(C)s2)n1 +505459,COc1c(OC)c(OC)c2oc(=O)ccc2c1,237.07575,[M+H]+,20.0,test,COc1cc2ccc(=O)oc2c(OC)c1OC +505460,COc1c(OC)c(OC)c2oc(=O)ccc2c1,237.07575,[M+H]+,20.0,test,COc1cc2ccc(=O)oc2c(OC)c1OC +505461,COc1c(OC)c(OC)c2oc(=O)ccc2c1,237.07575,[M+H]+,60.0,test,COc1cc2ccc(=O)oc2c(OC)c1OC +505462,COc1c(OC)c(OC)c2oc(=O)ccc2c1,237.07575,[M+H]+,20.0,test,COc1cc2ccc(=O)oc2c(OC)c1OC +505463,COc1c(OC)c(OC)c2oc(=O)ccc2c1,237.07575,[M+H]+,45.0,test,COc1cc2ccc(=O)oc2c(OC)c1OC +505464,COc1c(OC)c(OC)c2oc(=O)ccc2c1,237.07575,[M+H]+,60.0,test,COc1cc2ccc(=O)oc2c(OC)c1OC +505465,COc1c(OC)c(OC)c2oc(=O)ccc2c1,237.07575,[M+H]+,20.0,test,COc1cc2ccc(=O)oc2c(OC)c1OC +505466,COc1c(OC)c(OC)c2oc(=O)ccc2c1,237.07575,[M+H]+,45.0,test,COc1cc2ccc(=O)oc2c(OC)c1OC +505467,C/C=C/c1cc(O)c(C(=O)C(=O)CC)c(=O)o1,235.0612,[M-H]-,20.0,test,C/C=C/c1cc(O)c(C(=O)C(=O)CC)c(=O)o1 +505468,C/C=C/c1cc(O)c(C(=O)C(=O)CC)c(=O)o1,235.0612,[M-H]-,20.0,test,C/C=C/c1cc(O)c(C(=O)C(=O)CC)c(=O)o1 +505469,C/C=C/c1cc(O)c(C(=O)C(=O)CC)c(=O)o1,235.0612,[M-H]-,60.0,test,C/C=C/c1cc(O)c(C(=O)C(=O)CC)c(=O)o1 +505470,C/C=C/c1cc(O)c(C(=O)C(=O)CC)c(=O)o1,235.0612,[M-H]-,30.0,test,C/C=C/c1cc(O)c(C(=O)C(=O)CC)c(=O)o1 +505471,C/C=C/c1cc(O)c(C(=O)C(=O)CC)c(=O)o1,235.0612,[M-H]-,20.0,test,C/C=C/c1cc(O)c(C(=O)C(=O)CC)c(=O)o1 +505472,C/C=C/c1cc(O)c(C(=O)C(=O)CC)c(=O)o1,235.0612,[M-H]-,60.0,test,C/C=C/c1cc(O)c(C(=O)C(=O)CC)c(=O)o1 +505473,C/C=C/c1cc(O)c(C(=O)C(=O)CC)c(=O)o1,235.0612,[M-H]-,30.0,test,C/C=C/c1cc(O)c(C(=O)C(=O)CC)c(=O)o1 +505474,C/C=C/c1cc(O)c(C(=O)C(=O)CC)c(=O)o1,235.0612,[M-H]-,20.0,test,C/C=C/c1cc(O)c(C(=O)C(=O)CC)c(=O)o1 +505475,CC1=CC2=C(C=O)C(=O)[C@](C)(O)[C@@H](O)C2=CO1,237.07575,[M+H]+,20.0,test,CC1=CC2=C(C=O)C(=O)[C@](C)(O)[C@@H](O)C2=CO1 +505476,CC1=CC2=C(C=O)C(=O)[C@](C)(O)[C@@H](O)C2=CO1,237.07575,[M+H]+,20.0,test,CC1=CC2=C(C=O)C(=O)[C@](C)(O)[C@@H](O)C2=CO1 +505477,CC1=CC2=C(C=O)C(=O)[C@](C)(O)[C@@H](O)C2=CO1,237.07575,[M+H]+,60.0,test,CC1=CC2=C(C=O)C(=O)[C@](C)(O)[C@@H](O)C2=CO1 +505478,CC1=CC2=C(C=O)C(=O)[C@](C)(O)[C@@H](O)C2=CO1,237.07575,[M+H]+,30.0,test,CC1=CC2=C(C=O)C(=O)[C@](C)(O)[C@@H](O)C2=CO1 +505479,CC1=CC2=C(C=O)C(=O)[C@](C)(O)[C@@H](O)C2=CO1,237.07575,[M+H]+,20.0,test,CC1=CC2=C(C=O)C(=O)[C@](C)(O)[C@@H](O)C2=CO1 +505480,C/C=C/c1cc(O)c(C(=O)C(=O)CC)c(=O)o1,237.07575,[M+H]+,20.0,test,C/C=C/c1cc(O)c(C(=O)C(=O)CC)c(=O)o1 +505481,C/C=C/c1cc(O)c(C(=O)C(=O)CC)c(=O)o1,237.07575,[M+H]+,20.0,test,C/C=C/c1cc(O)c(C(=O)C(=O)CC)c(=O)o1 +505482,C/C=C/c1cc(O)c(C(=O)C(=O)CC)c(=O)o1,237.07575,[M+H]+,60.0,test,C/C=C/c1cc(O)c(C(=O)C(=O)CC)c(=O)o1 +505483,C/C=C/c1cc(O)c(C(=O)C(=O)CC)c(=O)o1,237.07575,[M+H]+,15.0,test,C/C=C/c1cc(O)c(C(=O)C(=O)CC)c(=O)o1 +505484,C/C=C/c1cc(O)c(C(=O)C(=O)CC)c(=O)o1,237.07575,[M+H]+,20.0,test,C/C=C/c1cc(O)c(C(=O)C(=O)CC)c(=O)o1 +505485,C/C=C/c1cc(O)c(C(=O)C(=O)CC)c(=O)o1,237.07575,[M+H]+,60.0,test,C/C=C/c1cc(O)c(C(=O)C(=O)CC)c(=O)o1 +505486,C/C=C/c1cc(O)c(C(=O)C(=O)CC)c(=O)o1,237.07575,[M+H]+,15.0,test,C/C=C/c1cc(O)c(C(=O)C(=O)CC)c(=O)o1 +505487,C/C=C/c1cc(O)c(C(=O)C(=O)CC)c(=O)o1,237.07575,[M+H]+,20.0,test,C/C=C/c1cc(O)c(C(=O)C(=O)CC)c(=O)o1 +505488,C/C=C/c1cc(O)c(C(=O)C(=O)CC)c(=O)o1,254.1023,[M+NH4]+,20.0,test,C/C=C/c1cc(O)c(C(=O)C(=O)CC)c(=O)o1 +505489,C/C=C/c1cc(O)c(C(=O)C(=O)CC)c(=O)o1,254.1023,[M+NH4]+,20.0,test,C/C=C/c1cc(O)c(C(=O)C(=O)CC)c(=O)o1 +505490,C/C=C/c1cc(O)c(C(=O)C(=O)CC)c(=O)o1,254.1023,[M+NH4]+,60.0,test,C/C=C/c1cc(O)c(C(=O)C(=O)CC)c(=O)o1 +505491,C/C=C/c1cc(O)c(C(=O)C(=O)CC)c(=O)o1,254.1023,[M+NH4]+,15.0,test,C/C=C/c1cc(O)c(C(=O)C(=O)CC)c(=O)o1 +505492,C/C=C/c1cc(O)c(C(=O)C(=O)CC)c(=O)o1,254.1023,[M+NH4]+,20.0,test,C/C=C/c1cc(O)c(C(=O)C(=O)CC)c(=O)o1 +505493,O=C(Cc1c(F)cccc1Cl)N1CC(CO)C1,258.06916,[M+H]+,20.0,test,O=C(Cc1c(F)cccc1Cl)N1CC(CO)C1 +505494,O=C(Cc1c(F)cccc1Cl)N1CC(CO)C1,258.06916,[M+H]+,20.0,test,O=C(Cc1c(F)cccc1Cl)N1CC(CO)C1 +505495,O=C(Cc1c(F)cccc1Cl)N1CC(CO)C1,258.06916,[M+H]+,60.0,test,O=C(Cc1c(F)cccc1Cl)N1CC(CO)C1 +505496,O=C(Cc1c(F)cccc1Cl)N1CC(CO)C1,258.06916,[M+H]+,30.0,test,O=C(Cc1c(F)cccc1Cl)N1CC(CO)C1 +505497,O=C(Cc1c(F)cccc1Cl)N1CC(CO)C1,258.06916,[M+H]+,20.0,test,O=C(Cc1c(F)cccc1Cl)N1CC(CO)C1 +505498,O=C(Cc1c(F)cccc1Cl)N1CC(CO)C1,258.06916,[M+H]+,60.0,test,O=C(Cc1c(F)cccc1Cl)N1CC(CO)C1 +505499,O=C(Cc1c(F)cccc1Cl)N1CC(CO)C1,258.06916,[M+H]+,30.0,test,O=C(Cc1c(F)cccc1Cl)N1CC(CO)C1 +505500,O=C(Cc1c(F)cccc1Cl)N1CC(CO)C1,258.06916,[M+H]+,20.0,test,O=C(Cc1c(F)cccc1Cl)N1CC(CO)C1 +505501,CCc1c(-c2ccc(Cl)cc2)c(N)nc(N)n1,249.09015,[M+H]+,60.0,test,CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1 +505502,CCc1c(-c2ccc(Cl)cc2)c(N)nc(N)n1,249.09015,[M+H]+,60.0,test,CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1 +505503,CCc1c(-c2ccc(Cl)cc2)c(N)nc(N)n1,249.09015,[M+H]+,20.0,test,CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1 +505504,CCc1c(-c2ccc(Cl)cc2)c(N)nc(N)n1,249.09015,[M+H]+,60.0,test,CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1 +505505,CCc1c(-c2ccc(Cl)cc2)c(N)nc(N)n1,249.09015,[M+H]+,20.0,test,CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1 +505506,CCc1c(-c2ccc(Cl)cc2)c(N)nc(N)n1,249.09015,[M+H]+,60.0,test,CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1 +505507,CCc1c(-c2ccc(Cl)cc2)c(N)nc(N)n1,249.09015,[M+H]+,20.0,test,CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1 +505508,CCc1c(-c2ccc(Cl)cc2)c(N)nc(N)n1,249.09015,[M+H]+,20.0,test,CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1 +505509,CCc1c(-c2ccc(Cl)cc2)c(N)nc(N)n1,249.09015,[M+H]+,60.0,test,CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1 +505510,CCc1c(-c2ccc(Cl)cc2)c(N)nc(N)n1,249.09015,[M+H]+,15.0,test,CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1 +505511,CCc1c(-c2ccc(Cl)cc2)c(N)nc(N)n1,249.09015,[M+H]+,20.0,test,CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1 +505512,CCc1c(-c2ccc(Cl)cc2)c(N)nc(N)n1,249.09015,[M+H]+,60.0,test,CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1 +505513,CCc1c(-c2ccc(Cl)cc2)c(N)nc(N)n1,249.09015,[M+H]+,20.0,test,CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1 +505514,CN(C)c1cccc(-n2c(C(F)(F)F)nn(C)c2=S)c1,303.08858,[M+H]+,20.0,test,CN(C)c1cccc(-n2c(C(F)(F)F)nn(C)c2=S)c1 +505515,CN(C)c1cccc(-n2c(C(F)(F)F)nn(C)c2=S)c1,303.08858,[M+H]+,20.0,test,CN(C)c1cccc(-n2c(C(F)(F)F)nn(C)c2=S)c1 +505516,CN(C)c1cccc(-n2c(C(F)(F)F)nn(C)c2=S)c1,303.08858,[M+H]+,60.0,test,CN(C)c1cccc(-n2c(C(F)(F)F)nn(C)c2=S)c1 +505517,CN(C)c1cccc(-n2c(C(F)(F)F)nn(C)c2=S)c1,303.08858,[M+H]+,30.0,test,CN(C)c1cccc(-n2c(C(F)(F)F)nn(C)c2=S)c1 +505518,CN(C)c1cccc(-n2c(C(F)(F)F)nn(C)c2=S)c1,303.08858,[M+H]+,20.0,test,CN(C)c1cccc(-n2c(C(F)(F)F)nn(C)c2=S)c1 +505519,CN(C)c1cccc(-n2c(C(F)(F)F)nn(C)c2=S)c1,303.08858,[M+H]+,20.0,test,CN(C)c1cccc(-n2c(C(F)(F)F)nn(C)c2=S)c1 +505520,CN(C)c1cccc(-n2c(C(F)(F)F)nn(C)c2=S)c1,303.08858,[M+H]+,20.0,test,CN(C)c1cccc(-n2c(C(F)(F)F)nn(C)c2=S)c1 +505521,CN(C)c1cccc(-n2c(C(F)(F)F)nn(C)c2=S)c1,303.08858,[M+H]+,45.0,test,CN(C)c1cccc(-n2c(C(F)(F)F)nn(C)c2=S)c1 +505522,CN(C)c1cccc(-n2c(C(F)(F)F)nn(C)c2=S)c1,303.08858,[M+H]+,60.0,test,CN(C)c1cccc(-n2c(C(F)(F)F)nn(C)c2=S)c1 +505523,CN(C)c1cccc(-n2c(C(F)(F)F)nn(C)c2=S)c1,303.08858,[M+H]+,20.0,test,CN(C)c1cccc(-n2c(C(F)(F)F)nn(C)c2=S)c1 +505524,CN(C)c1cccc(-n2c(C(F)(F)F)nn(C)c2=S)c1,303.08858,[M+H]+,60.0,test,CN(C)c1cccc(-n2c(C(F)(F)F)nn(C)c2=S)c1 +505525,CN(C)c1cccc(-n2c(C(F)(F)F)nn(C)c2=S)c1,303.08858,[M+H]+,45.0,test,CN(C)c1cccc(-n2c(C(F)(F)F)nn(C)c2=S)c1 +505526,CN(C)c1cccc(-n2c(C(F)(F)F)nn(C)c2=S)c1,303.08858,[M+H]+,20.0,test,CN(C)c1cccc(-n2c(C(F)(F)F)nn(C)c2=S)c1 +505527,CSc1ncc(C#N)c(N2CCC(C(F)(F)F)CC2)n1,303.08858,[M+H]+,20.0,test,CSc1ncc(C#N)c(N2CCC(C(F)(F)F)CC2)n1 +505528,CSc1ncc(C#N)c(N2CCC(C(F)(F)F)CC2)n1,303.08858,[M+H]+,20.0,test,CSc1ncc(C#N)c(N2CCC(C(F)(F)F)CC2)n1 +505529,CSc1ncc(C#N)c(N2CCC(C(F)(F)F)CC2)n1,303.08858,[M+H]+,60.0,test,CSc1ncc(C#N)c(N2CCC(C(F)(F)F)CC2)n1 +505530,CSc1ncc(C#N)c(N2CCC(C(F)(F)F)CC2)n1,303.08858,[M+H]+,20.0,test,CSc1ncc(C#N)c(N2CCC(C(F)(F)F)CC2)n1 +505531,CSc1ncc(C#N)c(N2CCC(C(F)(F)F)CC2)n1,303.08858,[M+H]+,60.0,test,CSc1ncc(C#N)c(N2CCC(C(F)(F)F)CC2)n1 +505532,CSc1ncc(C#N)c(N2CCC(C(F)(F)F)CC2)n1,303.08858,[M+H]+,20.0,test,CSc1ncc(C#N)c(N2CCC(C(F)(F)F)CC2)n1 +505533,FC(F)(F)c1nc(NC[C@H]2CC[C@@H](c3ncn[nH]3)O2)ncc1,313.10302,[M-H]-,20.0,test,FC(F)(F)c1ccnc(NC[C@H]2CC[C@@H](c3ncn[nH]3)O2)n1 +505534,FC(F)(F)c1nc(NC[C@H]2CC[C@@H](c3ncn[nH]3)O2)ncc1,313.10302,[M-H]-,20.0,test,FC(F)(F)c1ccnc(NC[C@H]2CC[C@@H](c3ncn[nH]3)O2)n1 +505535,FC(F)(F)c1nc(NC[C@H]2CC[C@@H](c3ncn[nH]3)O2)ncc1,313.10302,[M-H]-,60.0,test,FC(F)(F)c1ccnc(NC[C@H]2CC[C@@H](c3ncn[nH]3)O2)n1 +505536,FC(F)(F)c1nc(NC[C@H]2CC[C@@H](c3ncn[nH]3)O2)ncc1,313.10302,[M-H]-,30.0,test,FC(F)(F)c1ccnc(NC[C@H]2CC[C@@H](c3ncn[nH]3)O2)n1 +505537,FC(F)(F)c1nc(NC[C@H]2CC[C@@H](c3ncn[nH]3)O2)ncc1,313.10302,[M-H]-,20.0,test,FC(F)(F)c1ccnc(NC[C@H]2CC[C@@H](c3ncn[nH]3)O2)n1 +505538,FC(F)(F)c1nc(NC[C@H]2CC[C@@H](c3ncn[nH]3)O2)ncc1,313.10302,[M-H]-,60.0,test,FC(F)(F)c1ccnc(NC[C@H]2CC[C@@H](c3ncn[nH]3)O2)n1 +505539,FC(F)(F)c1nc(NC[C@H]2CC[C@@H](c3ncn[nH]3)O2)ncc1,313.10302,[M-H]-,30.0,test,FC(F)(F)c1ccnc(NC[C@H]2CC[C@@H](c3ncn[nH]3)O2)n1 +505540,FC(F)(F)c1nc(NC[C@H]2CC[C@@H](c3ncn[nH]3)O2)ncc1,313.10302,[M-H]-,20.0,test,FC(F)(F)c1ccnc(NC[C@H]2CC[C@@H](c3ncn[nH]3)O2)n1 +505541,FC(F)(F)c1nc(NC[C@H]2CC[C@@H](c3ncn[nH]3)O2)ncc1,315.11757,[M+H]+,20.0,test,FC(F)(F)c1ccnc(NC[C@H]2CC[C@@H](c3ncn[nH]3)O2)n1 +505542,FC(F)(F)c1nc(NC[C@H]2CC[C@@H](c3ncn[nH]3)O2)ncc1,315.11757,[M+H]+,20.0,test,FC(F)(F)c1ccnc(NC[C@H]2CC[C@@H](c3ncn[nH]3)O2)n1 +505543,FC(F)(F)c1nc(NC[C@H]2CC[C@@H](c3ncn[nH]3)O2)ncc1,315.11757,[M+H]+,60.0,test,FC(F)(F)c1ccnc(NC[C@H]2CC[C@@H](c3ncn[nH]3)O2)n1 +505544,FC(F)(F)c1nc(NC[C@H]2CC[C@@H](c3ncn[nH]3)O2)ncc1,315.11757,[M+H]+,30.0,test,FC(F)(F)c1ccnc(NC[C@H]2CC[C@@H](c3ncn[nH]3)O2)n1 +505545,FC(F)(F)c1nc(NC[C@H]2CC[C@@H](c3ncn[nH]3)O2)ncc1,315.11757,[M+H]+,20.0,test,FC(F)(F)c1ccnc(NC[C@H]2CC[C@@H](c3ncn[nH]3)O2)n1 +505546,FC(F)(F)c1nc(NC[C@H]2CC[C@@H](c3ncn[nH]3)O2)ncc1,315.11757,[M+H]+,60.0,test,FC(F)(F)c1ccnc(NC[C@H]2CC[C@@H](c3ncn[nH]3)O2)n1 +505547,FC(F)(F)c1nc(NC[C@H]2CC[C@@H](c3ncn[nH]3)O2)ncc1,315.11757,[M+H]+,30.0,test,FC(F)(F)c1ccnc(NC[C@H]2CC[C@@H](c3ncn[nH]3)O2)n1 +505548,FC(F)(F)c1nc(NC[C@H]2CC[C@@H](c3ncn[nH]3)O2)ncc1,315.11757,[M+H]+,20.0,test,FC(F)(F)c1ccnc(NC[C@H]2CC[C@@H](c3ncn[nH]3)O2)n1 +505549,Cc1cc(C)nc(Nc2ccccc2)n1,200.11822,[M+H]+,20.0,test,Cc1cc(C)nc(Nc2ccccc2)n1 +505550,Cc1cc(C)nc(Nc2ccccc2)n1,200.11822,[M+H]+,20.0,test,Cc1cc(C)nc(Nc2ccccc2)n1 +505551,Cc1cc(C)nc(Nc2ccccc2)n1,200.11822,[M+H]+,60.0,test,Cc1cc(C)nc(Nc2ccccc2)n1 +505552,Cc1cc(C)nc(Nc2ccccc2)n1,200.11822,[M+H]+,20.0,test,Cc1cc(C)nc(Nc2ccccc2)n1 +505553,Cc1cc(C)nc(Nc2ccccc2)n1,200.11822,[M+H]+,60.0,test,Cc1cc(C)nc(Nc2ccccc2)n1 +505554,Cc1cc(C)nc(Nc2ccccc2)n1,200.11822,[M+H]+,20.0,test,Cc1cc(C)nc(Nc2ccccc2)n1 +505555,Cc1c(CNC(=O)c2ccc(C(=O)O)o2)cnn1C,262.08333,[M-H]-,15.0,test,Cc1c(CNC(=O)c2ccc(C(=O)O)o2)cnn1C +505556,Cc1c(CNC(=O)c2ccc(C(=O)O)o2)cnn1C,262.08333,[M-H]-,15.0,test,Cc1c(CNC(=O)c2ccc(C(=O)O)o2)cnn1C +505557,Cc1c(CNC(=O)c2ccc(C(=O)O)o2)cnn1C,262.08333,[M-H]-,20.0,test,Cc1c(CNC(=O)c2ccc(C(=O)O)o2)cnn1C +505558,Cc1c(CNC(=O)c2ccc(C(=O)O)o2)cnn1C,262.08333,[M-H]-,60.0,test,Cc1c(CNC(=O)c2ccc(C(=O)O)o2)cnn1C +505559,Cc1c(CNC(=O)c2ccc(C(=O)O)o2)cnn1C,262.08333,[M-H]-,15.0,test,Cc1c(CNC(=O)c2ccc(C(=O)O)o2)cnn1C +505560,O=C1CCC(NC(=O)c2conc2C2CC2)C(=O)N1,262.08333,[M-H]-,20.0,test,O=C1CCC(NC(=O)c2conc2C2CC2)C(=O)N1 +505561,O=C1CCC(NC(=O)c2conc2C2CC2)C(=O)N1,262.08333,[M-H]-,20.0,test,O=C1CCC(NC(=O)c2conc2C2CC2)C(=O)N1 +505562,O=C1CCC(NC(=O)c2conc2C2CC2)C(=O)N1,262.08333,[M-H]-,60.0,test,O=C1CCC(NC(=O)c2conc2C2CC2)C(=O)N1 +505563,O=C1CCC(NC(=O)c2conc2C2CC2)C(=O)N1,262.08333,[M-H]-,15.0,test,O=C1CCC(NC(=O)c2conc2C2CC2)C(=O)N1 +505564,O=C1CCC(NC(=O)c2conc2C2CC2)C(=O)N1,262.08333,[M-H]-,20.0,test,O=C1CCC(NC(=O)c2conc2C2CC2)C(=O)N1 +505565,O=C1CCC(NC(=O)c2conc2C2CC2)C(=O)N1,298.06001,[M+Cl]-,20.0,test,O=C1CCC(NC(=O)c2conc2C2CC2)C(=O)N1 +505566,O=C1CCC(NC(=O)c2conc2C2CC2)C(=O)N1,298.06001,[M+Cl]-,20.0,test,O=C1CCC(NC(=O)c2conc2C2CC2)C(=O)N1 +505567,O=C1CCC(NC(=O)c2conc2C2CC2)C(=O)N1,298.06001,[M+Cl]-,60.0,test,O=C1CCC(NC(=O)c2conc2C2CC2)C(=O)N1 +505568,O=C1CCC(NC(=O)c2conc2C2CC2)C(=O)N1,298.06001,[M+Cl]-,15.0,test,O=C1CCC(NC(=O)c2conc2C2CC2)C(=O)N1 +505569,O=C1CCC(NC(=O)c2conc2C2CC2)C(=O)N1,298.06001,[M+Cl]-,20.0,test,O=C1CCC(NC(=O)c2conc2C2CC2)C(=O)N1 +505570,Cc1c(CNC(=O)c2ccc(C(=O)O)o2)cnn1C,264.09788,[M+H]+,20.0,test,Cc1c(CNC(=O)c2ccc(C(=O)O)o2)cnn1C +505571,Cc1c(CNC(=O)c2ccc(C(=O)O)o2)cnn1C,264.09788,[M+H]+,20.0,test,Cc1c(CNC(=O)c2ccc(C(=O)O)o2)cnn1C +505572,Cc1c(CNC(=O)c2ccc(C(=O)O)o2)cnn1C,264.09788,[M+H]+,60.0,test,Cc1c(CNC(=O)c2ccc(C(=O)O)o2)cnn1C +505573,Cc1c(CNC(=O)c2ccc(C(=O)O)o2)cnn1C,264.09788,[M+H]+,30.0,test,Cc1c(CNC(=O)c2ccc(C(=O)O)o2)cnn1C +505574,Cc1c(CNC(=O)c2ccc(C(=O)O)o2)cnn1C,264.09788,[M+H]+,20.0,test,Cc1c(CNC(=O)c2ccc(C(=O)O)o2)cnn1C +505575,O=C(O)C1CC2CCC1N2C(=O)c1cscc1,250.05434,[M-H]-,20.0,test,O=C(O)C1CC2CCC1N2C(=O)c1ccsc1 +505576,O=C(O)C1CC2CCC1N2C(=O)c1cscc1,250.05434,[M-H]-,20.0,test,O=C(O)C1CC2CCC1N2C(=O)c1ccsc1 +505577,O=C(O)C1CC2CCC1N2C(=O)c1cscc1,250.05434,[M-H]-,60.0,test,O=C(O)C1CC2CCC1N2C(=O)c1ccsc1 +505578,O=C(O)C1CC2CCC1N2C(=O)c1cscc1,250.05434,[M-H]-,20.0,test,O=C(O)C1CC2CCC1N2C(=O)c1ccsc1 +505579,O=C(O)C1CC2CCC1N2C(=O)c1cscc1,250.05434,[M-H]-,45.0,test,O=C(O)C1CC2CCC1N2C(=O)c1ccsc1 +505580,O=C(O)C1CC2CCC1N2C(=O)c1cscc1,250.05434,[M-H]-,60.0,test,O=C(O)C1CC2CCC1N2C(=O)c1ccsc1 +505581,O=C(O)C1CC2CCC1N2C(=O)c1cscc1,250.05434,[M-H]-,20.0,test,O=C(O)C1CC2CCC1N2C(=O)c1ccsc1 +505582,O=C(O)C1CC2CCC1N2C(=O)c1cscc1,250.05434,[M-H]-,45.0,test,O=C(O)C1CC2CCC1N2C(=O)c1ccsc1 +505583,O=C(O)C1CC2CCC1N2C(=O)c1cscc1,252.06889,[M+H]+,20.0,test,O=C(O)C1CC2CCC1N2C(=O)c1ccsc1 +505584,O=C(O)C1CC2CCC1N2C(=O)c1cscc1,252.06889,[M+H]+,20.0,test,O=C(O)C1CC2CCC1N2C(=O)c1ccsc1 +505585,O=C(O)C1CC2CCC1N2C(=O)c1cscc1,252.06889,[M+H]+,60.0,test,O=C(O)C1CC2CCC1N2C(=O)c1ccsc1 +505586,O=C(O)C1CC2CCC1N2C(=O)c1cscc1,252.06889,[M+H]+,30.0,test,O=C(O)C1CC2CCC1N2C(=O)c1ccsc1 +505587,O=C(O)C1CC2CCC1N2C(=O)c1cscc1,252.06889,[M+H]+,20.0,test,O=C(O)C1CC2CCC1N2C(=O)c1ccsc1 +505588,O=C(NC1(C(=O)O)CC1)c1cc2c(CCC2)s1,250.05434,[M-H]-,20.0,test,O=C(NC1(C(=O)O)CC1)c1cc2c(s1)CCC2 +505589,O=C(NC1(C(=O)O)CC1)c1cc2c(CCC2)s1,250.05434,[M-H]-,20.0,test,O=C(NC1(C(=O)O)CC1)c1cc2c(s1)CCC2 +505590,O=C(NC1(C(=O)O)CC1)c1cc2c(CCC2)s1,250.05434,[M-H]-,60.0,test,O=C(NC1(C(=O)O)CC1)c1cc2c(s1)CCC2 +505591,O=C(NC1(C(=O)O)CC1)c1cc2c(CCC2)s1,250.05434,[M-H]-,30.0,test,O=C(NC1(C(=O)O)CC1)c1cc2c(s1)CCC2 +505592,O=C(NC1(C(=O)O)CC1)c1cc2c(CCC2)s1,250.05434,[M-H]-,20.0,test,O=C(NC1(C(=O)O)CC1)c1cc2c(s1)CCC2 +505593,O=C(NC1(C(=O)O)CC1)c1cc2c(CCC2)s1,250.05434,[M-H]-,60.0,test,O=C(NC1(C(=O)O)CC1)c1cc2c(s1)CCC2 +505594,O=C(NC1(C(=O)O)CC1)c1cc2c(CCC2)s1,250.05434,[M-H]-,30.0,test,O=C(NC1(C(=O)O)CC1)c1cc2c(s1)CCC2 +505595,O=C(NC1(C(=O)O)CC1)c1cc2c(CCC2)s1,250.05434,[M-H]-,20.0,test,O=C(NC1(C(=O)O)CC1)c1cc2c(s1)CCC2 +505596,O=C(O)C1CSC(Cc2ccccc2)C(=O)N1,250.05434,[M-H]-,20.0,test,O=C(O)C1CSC(Cc2ccccc2)C(=O)N1 +505597,O=C(O)C1CSC(Cc2ccccc2)C(=O)N1,250.05434,[M-H]-,20.0,test,O=C(O)C1CSC(Cc2ccccc2)C(=O)N1 +505598,O=C(O)C1CSC(Cc2ccccc2)C(=O)N1,250.05434,[M-H]-,30.0,test,O=C(O)C1CSC(Cc2ccccc2)C(=O)N1 +505599,O=C(O)C1CSC(Cc2ccccc2)C(=O)N1,250.05434,[M-H]-,60.0,test,O=C(O)C1CSC(Cc2ccccc2)C(=O)N1 +505600,O=C(O)C1CSC(Cc2ccccc2)C(=O)N1,250.05434,[M-H]-,15.0,test,O=C(O)C1CSC(Cc2ccccc2)C(=O)N1 +505601,O=C(O)C1CSC(Cc2ccccc2)C(=O)N1,250.05434,[M-H]-,20.0,test,O=C(O)C1CSC(Cc2ccccc2)C(=O)N1 +505602,O=C(O)C1CSC(Cc2ccccc2)C(=O)N1,250.05434,[M-H]-,60.0,test,O=C(O)C1CSC(Cc2ccccc2)C(=O)N1 +505603,O=C(O)C1CSC(Cc2ccccc2)C(=O)N1,250.05434,[M-H]-,20.0,test,O=C(O)C1CSC(Cc2ccccc2)C(=O)N1 +505604,CC(C)[C@@H](C(=O)O)n1sc2ccccc2c1=O,250.05434,[M-H]-,20.0,test,CC(C)[C@@H](C(=O)O)n1sc2ccccc2c1=O +505605,CC(C)[C@@H](C(=O)O)n1sc2ccccc2c1=O,250.05434,[M-H]-,20.0,test,CC(C)[C@@H](C(=O)O)n1sc2ccccc2c1=O +505606,CC(C)[C@@H](C(=O)O)n1sc2ccccc2c1=O,250.05434,[M-H]-,60.0,test,CC(C)[C@@H](C(=O)O)n1sc2ccccc2c1=O +505607,CC(C)[C@@H](C(=O)O)n1sc2ccccc2c1=O,250.05434,[M-H]-,15.0,test,CC(C)[C@@H](C(=O)O)n1sc2ccccc2c1=O +505608,CC(C)[C@@H](C(=O)O)n1sc2ccccc2c1=O,250.05434,[M-H]-,20.0,test,CC(C)[C@@H](C(=O)O)n1sc2ccccc2c1=O +505609,O=C(NC1(C(=O)O)CC1)c1cc2c(CCC2)s1,252.06889,[M+H]+,20.0,test,O=C(NC1(C(=O)O)CC1)c1cc2c(s1)CCC2 +505610,O=C(NC1(C(=O)O)CC1)c1cc2c(CCC2)s1,252.06889,[M+H]+,20.0,test,O=C(NC1(C(=O)O)CC1)c1cc2c(s1)CCC2 +505611,O=C(NC1(C(=O)O)CC1)c1cc2c(CCC2)s1,252.06889,[M+H]+,60.0,test,O=C(NC1(C(=O)O)CC1)c1cc2c(s1)CCC2 +505612,O=C(NC1(C(=O)O)CC1)c1cc2c(CCC2)s1,252.06889,[M+H]+,15.0,test,O=C(NC1(C(=O)O)CC1)c1cc2c(s1)CCC2 +505613,O=C(NC1(C(=O)O)CC1)c1cc2c(CCC2)s1,252.06889,[M+H]+,20.0,test,O=C(NC1(C(=O)O)CC1)c1cc2c(s1)CCC2 +505614,O=C(O)C1CSC(Cc2ccccc2)C(=O)N1,252.06889,[M+H]+,20.0,test,O=C(O)C1CSC(Cc2ccccc2)C(=O)N1 +505615,O=C(O)C1CSC(Cc2ccccc2)C(=O)N1,252.06889,[M+H]+,20.0,test,O=C(O)C1CSC(Cc2ccccc2)C(=O)N1 +505616,O=C(O)C1CSC(Cc2ccccc2)C(=O)N1,252.06889,[M+H]+,60.0,test,O=C(O)C1CSC(Cc2ccccc2)C(=O)N1 +505617,O=C(O)C1CSC(Cc2ccccc2)C(=O)N1,252.06889,[M+H]+,30.0,test,O=C(O)C1CSC(Cc2ccccc2)C(=O)N1 +505618,O=C(O)C1CSC(Cc2ccccc2)C(=O)N1,252.06889,[M+H]+,20.0,test,O=C(O)C1CSC(Cc2ccccc2)C(=O)N1 +505619,O=C(O)C1CSC(Cc2ccccc2)C(=O)N1,252.06889,[M+H]+,60.0,test,O=C(O)C1CSC(Cc2ccccc2)C(=O)N1 +505620,O=C(O)C1CSC(Cc2ccccc2)C(=O)N1,252.06889,[M+H]+,30.0,test,O=C(O)C1CSC(Cc2ccccc2)C(=O)N1 +505621,O=C(O)C1CSC(Cc2ccccc2)C(=O)N1,252.06889,[M+H]+,20.0,test,O=C(O)C1CSC(Cc2ccccc2)C(=O)N1 +505622,CC(C)[C@@H](C(=O)O)n1sc2ccccc2c1=O,252.06889,[M+H]+,20.0,test,CC(C)[C@@H](C(=O)O)n1sc2ccccc2c1=O +505623,CC(C)[C@@H](C(=O)O)n1sc2ccccc2c1=O,252.06889,[M+H]+,20.0,test,CC(C)[C@@H](C(=O)O)n1sc2ccccc2c1=O +505624,CC(C)[C@@H](C(=O)O)n1sc2ccccc2c1=O,252.06889,[M+H]+,60.0,test,CC(C)[C@@H](C(=O)O)n1sc2ccccc2c1=O +505625,CC(C)[C@@H](C(=O)O)n1sc2ccccc2c1=O,252.06889,[M+H]+,30.0,test,CC(C)[C@@H](C(=O)O)n1sc2ccccc2c1=O +505626,CC(C)[C@@H](C(=O)O)n1sc2ccccc2c1=O,252.06889,[M+H]+,20.0,test,CC(C)[C@@H](C(=O)O)n1sc2ccccc2c1=O +505627,CC(C)[C@@H](C(=O)O)n1sc2ccccc2c1=O,252.06889,[M+H]+,60.0,test,CC(C)[C@@H](C(=O)O)n1sc2ccccc2c1=O +505628,CC(C)[C@@H](C(=O)O)n1sc2ccccc2c1=O,252.06889,[M+H]+,30.0,test,CC(C)[C@@H](C(=O)O)n1sc2ccccc2c1=O +505629,CC(C)[C@@H](C(=O)O)n1sc2ccccc2c1=O,252.06889,[M+H]+,20.0,test,CC(C)[C@@H](C(=O)O)n1sc2ccccc2c1=O +505630,CC(C)[C@@H](C(=O)O)n1sc2ccccc2c1=O,274.05083,[M+Na]+,20.0,test,CC(C)[C@@H](C(=O)O)n1sc2ccccc2c1=O +505631,CC(C)[C@@H](C(=O)O)n1sc2ccccc2c1=O,274.05083,[M+Na]+,20.0,test,CC(C)[C@@H](C(=O)O)n1sc2ccccc2c1=O +505632,CC(C)[C@@H](C(=O)O)n1sc2ccccc2c1=O,274.05083,[M+Na]+,60.0,test,CC(C)[C@@H](C(=O)O)n1sc2ccccc2c1=O +505633,CC(C)[C@@H](C(=O)O)n1sc2ccccc2c1=O,274.05083,[M+Na]+,30.0,test,CC(C)[C@@H](C(=O)O)n1sc2ccccc2c1=O +505634,CC(C)[C@@H](C(=O)O)n1sc2ccccc2c1=O,274.05083,[M+Na]+,20.0,test,CC(C)[C@@H](C(=O)O)n1sc2ccccc2c1=O +505635,CC(=O)N[C@@H](CC(=O)O)c1cc2c(cc1)OCO2,250.0721,[M-H]-,20.0,test,CC(=O)N[C@@H](CC(=O)O)c1ccc2c(c1)OCO2 +505636,CC(=O)N[C@@H](CC(=O)O)c1cc2c(cc1)OCO2,250.0721,[M-H]-,20.0,test,CC(=O)N[C@@H](CC(=O)O)c1ccc2c(c1)OCO2 +505637,CC(=O)N[C@@H](CC(=O)O)c1cc2c(cc1)OCO2,250.0721,[M-H]-,60.0,test,CC(=O)N[C@@H](CC(=O)O)c1ccc2c(c1)OCO2 +505638,CC(=O)N[C@@H](CC(=O)O)c1cc2c(cc1)OCO2,250.0721,[M-H]-,30.0,test,CC(=O)N[C@@H](CC(=O)O)c1ccc2c(c1)OCO2 +505639,CC(=O)N[C@@H](CC(=O)O)c1cc2c(cc1)OCO2,250.0721,[M-H]-,20.0,test,CC(=O)N[C@@H](CC(=O)O)c1ccc2c(c1)OCO2 +505640,CC(=O)N[C@@H](CC(=O)O)c1cc2c(cc1)OCO2,252.08665,[M+H]+,20.0,test,CC(=O)N[C@@H](CC(=O)O)c1ccc2c(c1)OCO2 +505641,CC(=O)N[C@@H](CC(=O)O)c1cc2c(cc1)OCO2,252.08665,[M+H]+,20.0,test,CC(=O)N[C@@H](CC(=O)O)c1ccc2c(c1)OCO2 +505642,CC(=O)N[C@@H](CC(=O)O)c1cc2c(cc1)OCO2,252.08665,[M+H]+,60.0,test,CC(=O)N[C@@H](CC(=O)O)c1ccc2c(c1)OCO2 +505643,CC(=O)N[C@@H](CC(=O)O)c1cc2c(cc1)OCO2,252.08665,[M+H]+,15.0,test,CC(=O)N[C@@H](CC(=O)O)c1ccc2c(c1)OCO2 +505644,CC(=O)N[C@@H](CC(=O)O)c1cc2c(cc1)OCO2,252.08665,[M+H]+,20.0,test,CC(=O)N[C@@H](CC(=O)O)c1ccc2c(c1)OCO2 +505645,Cc1c(C(=O)O)c(S(=O)(=O)NCc2cscc2)c(C)o1,314.01624,[M-H]-,20.0,test,Cc1oc(C)c(S(=O)(=O)NCc2ccsc2)c1C(=O)O +505646,Cc1c(C(=O)O)c(S(=O)(=O)NCc2cscc2)c(C)o1,314.01624,[M-H]-,20.0,test,Cc1oc(C)c(S(=O)(=O)NCc2ccsc2)c1C(=O)O +505647,Cc1c(C(=O)O)c(S(=O)(=O)NCc2cscc2)c(C)o1,314.01624,[M-H]-,60.0,test,Cc1oc(C)c(S(=O)(=O)NCc2ccsc2)c1C(=O)O +505648,Cc1c(C(=O)O)c(S(=O)(=O)NCc2cscc2)c(C)o1,314.01624,[M-H]-,30.0,test,Cc1oc(C)c(S(=O)(=O)NCc2ccsc2)c1C(=O)O +505649,Cc1c(C(=O)O)c(S(=O)(=O)NCc2cscc2)c(C)o1,314.01624,[M-H]-,20.0,test,Cc1oc(C)c(S(=O)(=O)NCc2ccsc2)c1C(=O)O +505650,Cc1c(C(=O)O)c(S(=O)(=O)NCc2cscc2)c(C)o1,314.01624,[M-H]-,60.0,test,Cc1oc(C)c(S(=O)(=O)NCc2ccsc2)c1C(=O)O +505651,Cc1c(C(=O)O)c(S(=O)(=O)NCc2cscc2)c(C)o1,314.01624,[M-H]-,30.0,test,Cc1oc(C)c(S(=O)(=O)NCc2ccsc2)c1C(=O)O +505652,Cc1c(C(=O)O)c(S(=O)(=O)NCc2cscc2)c(C)o1,314.01624,[M-H]-,20.0,test,Cc1oc(C)c(S(=O)(=O)NCc2ccsc2)c1C(=O)O +505653,NCC1CCCN1C(=O)c1c(F)cc(Br)cc1,301.03463,[M+H]+,20.0,test,NCC1CCCN1C(=O)c1ccc(Br)cc1F +505654,NCC1CCCN1C(=O)c1c(F)cc(Br)cc1,301.03463,[M+H]+,20.0,test,NCC1CCCN1C(=O)c1ccc(Br)cc1F +505655,NCC1CCCN1C(=O)c1c(F)cc(Br)cc1,301.03463,[M+H]+,60.0,test,NCC1CCCN1C(=O)c1ccc(Br)cc1F +505656,NCC1CCCN1C(=O)c1c(F)cc(Br)cc1,301.03463,[M+H]+,30.0,test,NCC1CCCN1C(=O)c1ccc(Br)cc1F +505657,NCC1CCCN1C(=O)c1c(F)cc(Br)cc1,301.03463,[M+H]+,20.0,test,NCC1CCCN1C(=O)c1ccc(Br)cc1F +505658,Brc1cnn(CC2CN(c3nc(C4CC4)ns3)C2)c1,340.0226,[M+H]+,45.0,test,Brc1cnn(CC2CN(c3nc(C4CC4)ns3)C2)c1 +505659,Brc1cnn(CC2CN(c3nc(C4CC4)ns3)C2)c1,340.0226,[M+H]+,45.0,test,Brc1cnn(CC2CN(c3nc(C4CC4)ns3)C2)c1 +505660,Brc1cnn(CC2CN(c3nc(C4CC4)ns3)C2)c1,340.0226,[M+H]+,45.0,test,Brc1cnn(CC2CN(c3nc(C4CC4)ns3)C2)c1 +505661,Brc1cnn(CC2CN(c3nc(C4CC4)ns3)C2)c1,340.0226,[M+H]+,20.0,test,Brc1cnn(CC2CN(c3nc(C4CC4)ns3)C2)c1 +505662,Brc1cnn(CC2CN(c3nc(C4CC4)ns3)C2)c1,340.0226,[M+H]+,60.0,test,Brc1cnn(CC2CN(c3nc(C4CC4)ns3)C2)c1 +505663,Brc1cnn(CC2CN(c3nc(C4CC4)ns3)C2)c1,340.0226,[M+H]+,60.0,test,Brc1cnn(CC2CN(c3nc(C4CC4)ns3)C2)c1 +505664,Brc1cnn(CC2CN(c3nc(C4CC4)ns3)C2)c1,340.0226,[M+H]+,45.0,test,Brc1cnn(CC2CN(c3nc(C4CC4)ns3)C2)c1 +505665,Brc1cnn(CC2CN(c3nc(C4CC4)ns3)C2)c1,340.0226,[M+H]+,20.0,test,Brc1cnn(CC2CN(c3nc(C4CC4)ns3)C2)c1 +505666,Cc1nc(C(F)(F)F)cc(N2CCC[C@@H](C(=O)O)C2)n1,288.09654,[M-H]-,20.0,test,Cc1nc(N2CCC[C@@H](C(=O)O)C2)cc(C(F)(F)F)n1 +505667,Cc1nc(C(F)(F)F)cc(N2CCC[C@@H](C(=O)O)C2)n1,288.09654,[M-H]-,20.0,test,Cc1nc(N2CCC[C@@H](C(=O)O)C2)cc(C(F)(F)F)n1 +505668,Cc1nc(C(F)(F)F)cc(N2CCC[C@@H](C(=O)O)C2)n1,288.09654,[M-H]-,60.0,test,Cc1nc(N2CCC[C@@H](C(=O)O)C2)cc(C(F)(F)F)n1 +505669,Cc1nc(C(F)(F)F)cc(N2CCC[C@@H](C(=O)O)C2)n1,288.09654,[M-H]-,30.0,test,Cc1nc(N2CCC[C@@H](C(=O)O)C2)cc(C(F)(F)F)n1 +505670,Cc1nc(C(F)(F)F)cc(N2CCC[C@@H](C(=O)O)C2)n1,288.09654,[M-H]-,20.0,test,Cc1nc(N2CCC[C@@H](C(=O)O)C2)cc(C(F)(F)F)n1 +505671,Cc1nc(C(F)(F)F)cc(N2CCC[C@@H](C(=O)O)C2)n1,290.11109,[M+H]+,20.0,test,Cc1nc(N2CCC[C@@H](C(=O)O)C2)cc(C(F)(F)F)n1 +505672,Cc1nc(C(F)(F)F)cc(N2CCC[C@@H](C(=O)O)C2)n1,290.11109,[M+H]+,20.0,test,Cc1nc(N2CCC[C@@H](C(=O)O)C2)cc(C(F)(F)F)n1 +505673,Cc1nc(C(F)(F)F)cc(N2CCC[C@@H](C(=O)O)C2)n1,290.11109,[M+H]+,60.0,test,Cc1nc(N2CCC[C@@H](C(=O)O)C2)cc(C(F)(F)F)n1 +505674,Cc1nc(C(F)(F)F)cc(N2CCC[C@@H](C(=O)O)C2)n1,290.11109,[M+H]+,20.0,test,Cc1nc(N2CCC[C@@H](C(=O)O)C2)cc(C(F)(F)F)n1 +505675,Cc1nc(C(F)(F)F)cc(N2CCC[C@@H](C(=O)O)C2)n1,290.11109,[M+H]+,60.0,test,Cc1nc(N2CCC[C@@H](C(=O)O)C2)cc(C(F)(F)F)n1 +505676,Cc1nc(C(F)(F)F)cc(N2CCC[C@@H](C(=O)O)C2)n1,290.11109,[M+H]+,20.0,test,Cc1nc(N2CCC[C@@H](C(=O)O)C2)cc(C(F)(F)F)n1 +505677,CN(C[C@H](O)CO)C(=O)c1cc(F)c(C(F)F)cc1,322.09078,[M+FA]-,20.0,test,CN(C[C@H](O)CO)C(=O)c1ccc(C(F)F)c(F)c1 +505678,CN(C[C@H](O)CO)C(=O)c1cc(F)c(C(F)F)cc1,322.09078,[M+FA]-,20.0,test,CN(C[C@H](O)CO)C(=O)c1ccc(C(F)F)c(F)c1 +505679,CN(C[C@H](O)CO)C(=O)c1cc(F)c(C(F)F)cc1,322.09078,[M+FA]-,60.0,test,CN(C[C@H](O)CO)C(=O)c1ccc(C(F)F)c(F)c1 +505680,CN(C[C@H](O)CO)C(=O)c1cc(F)c(C(F)F)cc1,322.09078,[M+FA]-,15.0,test,CN(C[C@H](O)CO)C(=O)c1ccc(C(F)F)c(F)c1 +505681,CN(C[C@H](O)CO)C(=O)c1cc(F)c(C(F)F)cc1,322.09078,[M+FA]-,20.0,test,CN(C[C@H](O)CO)C(=O)c1ccc(C(F)F)c(F)c1 +505682,CN(C[C@H](O)CO)C(=O)c1cc(F)c(C(F)F)cc1,278.09985,[M+H]+,20.0,test,CN(C[C@H](O)CO)C(=O)c1ccc(C(F)F)c(F)c1 +505683,CN(C[C@H](O)CO)C(=O)c1cc(F)c(C(F)F)cc1,278.09985,[M+H]+,20.0,test,CN(C[C@H](O)CO)C(=O)c1ccc(C(F)F)c(F)c1 +505684,CN(C[C@H](O)CO)C(=O)c1cc(F)c(C(F)F)cc1,278.09985,[M+H]+,60.0,test,CN(C[C@H](O)CO)C(=O)c1ccc(C(F)F)c(F)c1 +505685,CN(C[C@H](O)CO)C(=O)c1cc(F)c(C(F)F)cc1,278.09985,[M+H]+,30.0,test,CN(C[C@H](O)CO)C(=O)c1ccc(C(F)F)c(F)c1 +505686,CN(C[C@H](O)CO)C(=O)c1cc(F)c(C(F)F)cc1,278.09985,[M+H]+,20.0,test,CN(C[C@H](O)CO)C(=O)c1ccc(C(F)F)c(F)c1 +505687,O=C1CNC[C@@H]2c3ccccc3CCN12,203.11789,[M+H]+,30.0,test,O=C1CNC[C@@H]2c3ccccc3CCN12 +505688,O=C1CNC[C@@H]2c3ccccc3CCN12,203.11789,[M+H]+,30.0,test,O=C1CNC[C@@H]2c3ccccc3CCN12 +505689,O=C1CNC[C@@H]2c3ccccc3CCN12,203.11789,[M+H]+,20.0,test,O=C1CNC[C@@H]2c3ccccc3CCN12 +505690,O=C1CNC[C@@H]2c3ccccc3CCN12,203.11789,[M+H]+,60.0,test,O=C1CNC[C@@H]2c3ccccc3CCN12 +505691,O=C1CNC[C@@H]2c3ccccc3CCN12,203.11789,[M+H]+,30.0,test,O=C1CNC[C@@H]2c3ccccc3CCN12 +505692,CC(=O)NCCc1c[nH]c2ccccc12,203.11789,[M+H]+,20.0,test,CC(=O)NCCc1c[nH]c2ccccc12 +505693,CC(=O)NCCc1c[nH]c2ccccc12,203.11789,[M+H]+,20.0,test,CC(=O)NCCc1c[nH]c2ccccc12 +505694,CC(=O)NCCc1c[nH]c2ccccc12,203.11789,[M+H]+,60.0,test,CC(=O)NCCc1c[nH]c2ccccc12 +505695,CC(=O)NCCc1c[nH]c2ccccc12,203.11789,[M+H]+,15.0,test,CC(=O)NCCc1c[nH]c2ccccc12 +505696,CC(=O)NCCc1c[nH]c2ccccc12,203.11789,[M+H]+,20.0,test,CC(=O)NCCc1c[nH]c2ccccc12 +505697,Cc1c(C(=O)O)ccc(S(=O)(=O)NCc2nncn2C)c1,309.0663,[M-H]-,20.0,test,Cc1cc(S(=O)(=O)NCc2nncn2C)ccc1C(=O)O +505698,Cc1c(C(=O)O)ccc(S(=O)(=O)NCc2nncn2C)c1,309.0663,[M-H]-,20.0,test,Cc1cc(S(=O)(=O)NCc2nncn2C)ccc1C(=O)O +505699,Cc1c(C(=O)O)ccc(S(=O)(=O)NCc2nncn2C)c1,309.0663,[M-H]-,60.0,test,Cc1cc(S(=O)(=O)NCc2nncn2C)ccc1C(=O)O +505700,Cc1c(C(=O)O)ccc(S(=O)(=O)NCc2nncn2C)c1,309.0663,[M-H]-,30.0,test,Cc1cc(S(=O)(=O)NCc2nncn2C)ccc1C(=O)O +505701,Cc1c(C(=O)O)ccc(S(=O)(=O)NCc2nncn2C)c1,309.0663,[M-H]-,20.0,test,Cc1cc(S(=O)(=O)NCc2nncn2C)ccc1C(=O)O +505702,Cc1c(C(=O)O)ccc(S(=O)(=O)NCc2nncn2C)c1,309.0663,[M-H]-,60.0,test,Cc1cc(S(=O)(=O)NCc2nncn2C)ccc1C(=O)O +505703,Cc1c(C(=O)O)ccc(S(=O)(=O)NCc2nncn2C)c1,309.0663,[M-H]-,30.0,test,Cc1cc(S(=O)(=O)NCc2nncn2C)ccc1C(=O)O +505704,Cc1c(C(=O)O)ccc(S(=O)(=O)NCc2nncn2C)c1,309.0663,[M-H]-,20.0,test,Cc1cc(S(=O)(=O)NCc2nncn2C)ccc1C(=O)O +505705,Cc1c(C(=O)O)ccc(S(=O)(=O)NCc2nncn2C)c1,311.08085,[M+H]+,20.0,test,Cc1cc(S(=O)(=O)NCc2nncn2C)ccc1C(=O)O +505706,Cc1c(C(=O)O)ccc(S(=O)(=O)NCc2nncn2C)c1,311.08085,[M+H]+,20.0,test,Cc1cc(S(=O)(=O)NCc2nncn2C)ccc1C(=O)O +505707,Cc1c(C(=O)O)ccc(S(=O)(=O)NCc2nncn2C)c1,311.08085,[M+H]+,60.0,test,Cc1cc(S(=O)(=O)NCc2nncn2C)ccc1C(=O)O +505708,Cc1c(C(=O)O)ccc(S(=O)(=O)NCc2nncn2C)c1,311.08085,[M+H]+,30.0,test,Cc1cc(S(=O)(=O)NCc2nncn2C)ccc1C(=O)O +505709,Cc1c(C(=O)O)ccc(S(=O)(=O)NCc2nncn2C)c1,311.08085,[M+H]+,20.0,test,Cc1cc(S(=O)(=O)NCc2nncn2C)ccc1C(=O)O +505710,COc1nc(OC)nc(NS(=O)(=O)c2ccc(N)cc2)c1,309.0663,[M-H]-,20.0,test,COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1 +505711,COc1nc(OC)nc(NS(=O)(=O)c2ccc(N)cc2)c1,309.0663,[M-H]-,20.0,test,COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1 +505712,COc1nc(OC)nc(NS(=O)(=O)c2ccc(N)cc2)c1,309.0663,[M-H]-,60.0,test,COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1 +505713,COc1nc(OC)nc(NS(=O)(=O)c2ccc(N)cc2)c1,309.0663,[M-H]-,20.0,test,COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1 +505714,COc1nc(OC)nc(NS(=O)(=O)c2ccc(N)cc2)c1,309.0663,[M-H]-,45.0,test,COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1 +505715,COc1nc(OC)nc(NS(=O)(=O)c2ccc(N)cc2)c1,311.08085,[M+H]+,20.0,test,COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1 +505716,COc1nc(OC)nc(NS(=O)(=O)c2ccc(N)cc2)c1,311.08085,[M+H]+,20.0,test,COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1 +505717,COc1nc(OC)nc(NS(=O)(=O)c2ccc(N)cc2)c1,311.08085,[M+H]+,60.0,test,COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1 +505718,COc1nc(OC)nc(NS(=O)(=O)c2ccc(N)cc2)c1,311.08085,[M+H]+,30.0,test,COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1 +505719,COc1nc(OC)nc(NS(=O)(=O)c2ccc(N)cc2)c1,311.08085,[M+H]+,20.0,test,COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1 +505720,COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC,311.08085,[M+H]+,20.0,test,COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC +505721,COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC,311.08085,[M+H]+,20.0,test,COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC +505722,COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC,311.08085,[M+H]+,60.0,test,COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC +505723,COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC,311.08085,[M+H]+,30.0,test,COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC +505724,COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC,311.08085,[M+H]+,20.0,test,COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC +505725,COc1nc(OC)nc(NS(=O)(=O)c2ccc(N)cc2)c1,311.08085,[M+H]+,20.0,test,COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1 +505726,COc1nc(OC)nc(NS(=O)(=O)c2ccc(N)cc2)c1,311.08085,[M+H]+,20.0,test,COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1 +505727,COc1nc(OC)nc(NS(=O)(=O)c2ccc(N)cc2)c1,311.08085,[M+H]+,60.0,test,COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1 +505728,COc1nc(OC)nc(NS(=O)(=O)c2ccc(N)cc2)c1,311.08085,[M+H]+,30.0,test,COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1 +505729,COc1nc(OC)nc(NS(=O)(=O)c2ccc(N)cc2)c1,311.08085,[M+H]+,20.0,test,COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1 +505730,COc1nc(OC)nc(NS(=O)(=O)c2ccc(N)cc2)c1,309.0663,[M-H]-,20.0,test,COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1 +505731,COc1nc(OC)nc(NS(=O)(=O)c2ccc(N)cc2)c1,309.0663,[M-H]-,20.0,test,COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1 +505732,COc1nc(OC)nc(NS(=O)(=O)c2ccc(N)cc2)c1,309.0663,[M-H]-,60.0,test,COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1 +505733,COc1nc(OC)nc(NS(=O)(=O)c2ccc(N)cc2)c1,309.0663,[M-H]-,20.0,test,COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1 +505734,COc1nc(OC)nc(NS(=O)(=O)c2ccc(N)cc2)c1,309.0663,[M-H]-,45.0,test,COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1 +505735,COc1nc(OC)nc(NS(=O)(=O)c2ccc(N)cc2)c1,309.0663,[M-H]-,60.0,test,COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1 +505736,COc1nc(OC)nc(NS(=O)(=O)c2ccc(N)cc2)c1,309.0663,[M-H]-,20.0,test,COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1 +505737,COc1nc(OC)nc(NS(=O)(=O)c2ccc(N)cc2)c1,309.0663,[M-H]-,45.0,test,COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1 +505738,COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1,309.0663,[M-H]-,20.0,test,COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1 +505739,COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1,309.0663,[M-H]-,20.0,test,COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1 +505740,COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1,309.0663,[M-H]-,60.0,test,COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1 +505741,COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1,309.0663,[M-H]-,20.0,test,COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1 +505742,COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1,309.0663,[M-H]-,45.0,test,COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1 +505743,COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC,309.0663,[M-H]-,20.0,test,COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC +505744,COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC,309.0663,[M-H]-,20.0,test,COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC +505745,COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC,309.0663,[M-H]-,60.0,test,COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC +505746,COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC,309.0663,[M-H]-,30.0,test,COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC +505747,COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC,309.0663,[M-H]-,20.0,test,COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC +505748,COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC,309.0663,[M-H]-,60.0,test,COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC +505749,COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC,309.0663,[M-H]-,30.0,test,COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC +505750,COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC,309.0663,[M-H]-,20.0,test,COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC +505751,COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC,311.08085,[M+H]+,20.0,test,COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC +505752,COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC,311.08085,[M+H]+,20.0,test,COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC +505753,COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC,311.08085,[M+H]+,60.0,test,COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC +505754,COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC,311.08085,[M+H]+,30.0,test,COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC +505755,COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC,311.08085,[M+H]+,20.0,test,COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC +505756,COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC,311.08085,[M+H]+,60.0,test,COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC +505757,COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC,311.08085,[M+H]+,30.0,test,COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC +505758,COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC,311.08085,[M+H]+,20.0,test,COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC +505759,COc1nc(OC)nc(NS(=O)(=O)c2ccc(N)cc2)c1,311.08085,[M+H]+,20.0,test,COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1 +505760,COc1nc(OC)nc(NS(=O)(=O)c2ccc(N)cc2)c1,311.08085,[M+H]+,20.0,test,COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1 +505761,COc1nc(OC)nc(NS(=O)(=O)c2ccc(N)cc2)c1,311.08085,[M+H]+,60.0,test,COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1 +505762,COc1nc(OC)nc(NS(=O)(=O)c2ccc(N)cc2)c1,311.08085,[M+H]+,30.0,test,COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1 +505763,COc1nc(OC)nc(NS(=O)(=O)c2ccc(N)cc2)c1,311.08085,[M+H]+,20.0,test,COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1 +505764,COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1,311.08085,[M+H]+,20.0,test,COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1 +505765,COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1,311.08085,[M+H]+,20.0,test,COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1 +505766,COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1,311.08085,[M+H]+,60.0,test,COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1 +505767,COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1,311.08085,[M+H]+,30.0,test,COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1 +505768,COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1,311.08085,[M+H]+,20.0,test,COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1 +505769,COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1,311.08085,[M+H]+,60.0,test,COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1 +505770,COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1,311.08085,[M+H]+,30.0,test,COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1 +505771,COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1,311.08085,[M+H]+,20.0,test,COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1 +505772,COc1nc(OC)nc(NS(=O)(=O)c2ccc(N)cc2)c1,309.0663,[M-H]-,20.0,test,COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1 +505773,COc1nc(OC)nc(NS(=O)(=O)c2ccc(N)cc2)c1,309.0663,[M-H]-,20.0,test,COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1 +505774,COc1nc(OC)nc(NS(=O)(=O)c2ccc(N)cc2)c1,309.0663,[M-H]-,60.0,test,COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1 +505775,COc1nc(OC)nc(NS(=O)(=O)c2ccc(N)cc2)c1,309.0663,[M-H]-,20.0,test,COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1 +505776,COc1nc(OC)nc(NS(=O)(=O)c2ccc(N)cc2)c1,309.0663,[M-H]-,45.0,test,COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1 +505777,COc1nc(OC)nc(NS(=O)(=O)c2ccc(N)cc2)c1,311.08085,[M+H]+,20.0,test,COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1 +505778,COc1nc(OC)nc(NS(=O)(=O)c2ccc(N)cc2)c1,311.08085,[M+H]+,20.0,test,COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1 +505779,COc1nc(OC)nc(NS(=O)(=O)c2ccc(N)cc2)c1,311.08085,[M+H]+,60.0,test,COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1 +505780,COc1nc(OC)nc(NS(=O)(=O)c2ccc(N)cc2)c1,311.08085,[M+H]+,30.0,test,COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1 +505781,COc1nc(OC)nc(NS(=O)(=O)c2ccc(N)cc2)c1,311.08085,[M+H]+,20.0,test,COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1 +505782,COc1nc(OC)nc(NS(=O)(=O)c2ccc(N)cc2)c1,311.08085,[M+H]+,60.0,test,COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1 +505783,COc1nc(OC)nc(NS(=O)(=O)c2ccc(N)cc2)c1,311.08085,[M+H]+,30.0,test,COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1 +505784,COc1nc(OC)nc(NS(=O)(=O)c2ccc(N)cc2)c1,311.08085,[M+H]+,20.0,test,COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1 +505785,Cc1nc(CN2CC(Cn3cc(Br)cn3)C2)cs1,327.02736,[M+H]+,20.0,test,Cc1nc(CN2CC(Cn3cc(Br)cn3)C2)cs1 +505786,Cc1nc(CN2CC(Cn3cc(Br)cn3)C2)cs1,327.02736,[M+H]+,20.0,test,Cc1nc(CN2CC(Cn3cc(Br)cn3)C2)cs1 +505787,Cc1nc(CN2CC(Cn3cc(Br)cn3)C2)cs1,327.02736,[M+H]+,45.0,test,Cc1nc(CN2CC(Cn3cc(Br)cn3)C2)cs1 +505788,Cc1nc(CN2CC(Cn3cc(Br)cn3)C2)cs1,327.02736,[M+H]+,60.0,test,Cc1nc(CN2CC(Cn3cc(Br)cn3)C2)cs1 +505789,Cc1nc(CN2CC(Cn3cc(Br)cn3)C2)cs1,327.02736,[M+H]+,20.0,test,Cc1nc(CN2CC(Cn3cc(Br)cn3)C2)cs1 +505790,CCN(CC)c1cc(Cl)nc(Nc2cc(Cl)nc(N)n2)n1,328.08387,[M+H]+,20.0,test,CCN(CC)c1cc(Cl)nc(Nc2cc(Cl)nc(N)n2)n1 +505791,CCN(CC)c1cc(Cl)nc(Nc2cc(Cl)nc(N)n2)n1,328.08387,[M+H]+,20.0,test,CCN(CC)c1cc(Cl)nc(Nc2cc(Cl)nc(N)n2)n1 +505792,CCN(CC)c1cc(Cl)nc(Nc2cc(Cl)nc(N)n2)n1,328.08387,[M+H]+,60.0,test,CCN(CC)c1cc(Cl)nc(Nc2cc(Cl)nc(N)n2)n1 +505793,CCN(CC)c1cc(Cl)nc(Nc2cc(Cl)nc(N)n2)n1,328.08387,[M+H]+,20.0,test,CCN(CC)c1cc(Cl)nc(Nc2cc(Cl)nc(N)n2)n1 +505794,CCN(CC)c1cc(Cl)nc(Nc2cc(Cl)nc(N)n2)n1,328.08387,[M+H]+,45.0,test,CCN(CC)c1cc(Cl)nc(Nc2cc(Cl)nc(N)n2)n1 +505795,CCN(CC)c1cc(Cl)nc(Nc2cc(Cl)nc(N)n2)n1,328.08387,[M+H]+,60.0,test,CCN(CC)c1cc(Cl)nc(Nc2cc(Cl)nc(N)n2)n1 +505796,CCN(CC)c1cc(Cl)nc(Nc2cc(Cl)nc(N)n2)n1,328.08387,[M+H]+,20.0,test,CCN(CC)c1cc(Cl)nc(Nc2cc(Cl)nc(N)n2)n1 +505797,CCN(CC)c1cc(Cl)nc(Nc2cc(Cl)nc(N)n2)n1,328.08387,[M+H]+,45.0,test,CCN(CC)c1cc(Cl)nc(Nc2cc(Cl)nc(N)n2)n1 +505798,Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)NCC1CCCO1,324.07321,[M-H]-,20.0,test,Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)NCC1CCCO1 +505799,Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)NCC1CCCO1,324.07321,[M-H]-,20.0,test,Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)NCC1CCCO1 +505800,Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)NCC1CCCO1,324.07321,[M-H]-,20.0,test,Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)NCC1CCCO1 +505801,Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)NCC1CCCO1,370.07869,[M+FA]-,20.0,test,Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)NCC1CCCO1 +505802,Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)NCC1CCCO1,370.07869,[M+FA]-,20.0,test,Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)NCC1CCCO1 +505803,Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)NCC1CCCO1,370.07869,[M+FA]-,60.0,test,Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)NCC1CCCO1 +505804,Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)NCC1CCCO1,370.07869,[M+FA]-,15.0,test,Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)NCC1CCCO1 +505805,Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)NCC1CCCO1,370.07869,[M+FA]-,20.0,test,Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)NCC1CCCO1 +505806,Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)NCC1CCCO1,370.07869,[M+FA]-,60.0,test,Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)NCC1CCCO1 +505807,Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)NCC1CCCO1,370.07869,[M+FA]-,15.0,test,Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)NCC1CCCO1 +505808,Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)NCC1CCCO1,370.07869,[M+FA]-,20.0,test,Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)NCC1CCCO1 +505809,Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)NCC1CCCO1,324.07321,[M-H]-,20.0,test,Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)NCC1CCCO1 +505810,Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)NCC1CCCO1,324.07321,[M-H]-,20.0,test,Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)NCC1CCCO1 +505811,Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)NCC1CCCO1,324.07321,[M-H]-,30.0,test,Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)NCC1CCCO1 +505812,Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)NCC1CCCO1,324.07321,[M-H]-,20.0,test,Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)NCC1CCCO1 +505813,Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)NCC1CCCO1,324.07321,[M-H]-,20.0,test,Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)NCC1CCCO1 +505814,Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)NCC1CCCO1,324.07321,[M-H]-,30.0,test,Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)NCC1CCCO1 +505815,Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)NCC1CCCO1,370.07869,[M+FA]-,20.0,test,Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)NCC1CCCO1 +505816,Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)NCC1CCCO1,370.07869,[M+FA]-,20.0,test,Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)NCC1CCCO1 +505817,Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)NCC1CCCO1,370.07869,[M+FA]-,60.0,test,Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)NCC1CCCO1 +505818,Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)NCC1CCCO1,370.07869,[M+FA]-,15.0,test,Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)NCC1CCCO1 +505819,Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)NCC1CCCO1,370.07869,[M+FA]-,20.0,test,Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)NCC1CCCO1 +505820,Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)NCC1CCCO1,370.07869,[M+FA]-,15.0,test,Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)NCC1CCCO1 +505821,Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)NCC1CCCO1,370.07869,[M+FA]-,20.0,test,Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)NCC1CCCO1 +505822,Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)NCC1CCCO1,370.07869,[M+FA]-,60.0,test,Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)NCC1CCCO1 +505823,Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)NCC1CCCO1,326.08776,[M+H]+,20.0,test,Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)NCC1CCCO1 +505824,Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)NCC1CCCO1,326.08776,[M+H]+,20.0,test,Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)NCC1CCCO1 +505825,Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)NCC1CCCO1,326.08776,[M+H]+,60.0,test,Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)NCC1CCCO1 +505826,Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)NCC1CCCO1,326.08776,[M+H]+,30.0,test,Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)NCC1CCCO1 +505827,Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)NCC1CCCO1,326.08776,[M+H]+,20.0,test,Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)NCC1CCCO1 +505828,Cn1nnnc1SCCCNCc1c(F)cccc1Cl,316.07935,[M+H]+,20.0,test,Cn1nnnc1SCCCNCc1c(F)cccc1Cl +505829,Cn1nnnc1SCCCNCc1c(F)cccc1Cl,316.07935,[M+H]+,20.0,test,Cn1nnnc1SCCCNCc1c(F)cccc1Cl +505830,Cn1nnnc1SCCCNCc1c(F)cccc1Cl,316.07935,[M+H]+,60.0,test,Cn1nnnc1SCCCNCc1c(F)cccc1Cl +505831,Cn1nnnc1SCCCNCc1c(F)cccc1Cl,316.07935,[M+H]+,30.0,test,Cn1nnnc1SCCCNCc1c(F)cccc1Cl +505832,Cn1nnnc1SCCCNCc1c(F)cccc1Cl,316.07935,[M+H]+,20.0,test,Cn1nnnc1SCCCNCc1c(F)cccc1Cl +505833,Cn1nnnc1SCCCNCc1c(F)cccc1Cl,316.07935,[M+H]+,60.0,test,Cn1nnnc1SCCCNCc1c(F)cccc1Cl +505834,Cn1nnnc1SCCCNCc1c(F)cccc1Cl,316.07935,[M+H]+,30.0,test,Cn1nnnc1SCCCNCc1c(F)cccc1Cl +505835,Cn1nnnc1SCCCNCc1c(F)cccc1Cl,316.07935,[M+H]+,20.0,test,Cn1nnnc1SCCCNCc1c(F)cccc1Cl +505836,CNS(=O)(=O)CCn1cc(-c2c(Cl)cc(OC)cc2)nn1,329.04806,[M-H]-,20.0,test,CNS(=O)(=O)CCn1cc(-c2ccc(OC)cc2Cl)nn1 +505837,CNS(=O)(=O)CCn1cc(-c2c(Cl)cc(OC)cc2)nn1,329.04806,[M-H]-,20.0,test,CNS(=O)(=O)CCn1cc(-c2ccc(OC)cc2Cl)nn1 +505838,CNS(=O)(=O)CCn1cc(-c2c(Cl)cc(OC)cc2)nn1,329.04806,[M-H]-,60.0,test,CNS(=O)(=O)CCn1cc(-c2ccc(OC)cc2Cl)nn1 +505839,CNS(=O)(=O)CCn1cc(-c2c(Cl)cc(OC)cc2)nn1,329.04806,[M-H]-,15.0,test,CNS(=O)(=O)CCn1cc(-c2ccc(OC)cc2Cl)nn1 +505840,CNS(=O)(=O)CCn1cc(-c2c(Cl)cc(OC)cc2)nn1,329.04806,[M-H]-,20.0,test,CNS(=O)(=O)CCn1cc(-c2ccc(OC)cc2Cl)nn1 +505841,CNS(=O)(=O)CCn1cc(-c2c(Cl)cc(OC)cc2)nn1,331.06261,[M+H]+,20.0,test,CNS(=O)(=O)CCn1cc(-c2ccc(OC)cc2Cl)nn1 +505842,CNS(=O)(=O)CCn1cc(-c2c(Cl)cc(OC)cc2)nn1,331.06261,[M+H]+,20.0,test,CNS(=O)(=O)CCn1cc(-c2ccc(OC)cc2Cl)nn1 +505843,CNS(=O)(=O)CCn1cc(-c2c(Cl)cc(OC)cc2)nn1,331.06261,[M+H]+,60.0,test,CNS(=O)(=O)CCn1cc(-c2ccc(OC)cc2Cl)nn1 +505844,CNS(=O)(=O)CCn1cc(-c2c(Cl)cc(OC)cc2)nn1,331.06261,[M+H]+,30.0,test,CNS(=O)(=O)CCn1cc(-c2ccc(OC)cc2Cl)nn1 +505845,CNS(=O)(=O)CCn1cc(-c2c(Cl)cc(OC)cc2)nn1,331.06261,[M+H]+,20.0,test,CNS(=O)(=O)CCn1cc(-c2ccc(OC)cc2Cl)nn1 +505846,CNS(=O)(=O)CCn1cc(-c2c(Cl)cc(OC)cc2)nn1,331.06261,[M+H]+,60.0,test,CNS(=O)(=O)CCn1cc(-c2ccc(OC)cc2Cl)nn1 +505847,CNS(=O)(=O)CCn1cc(-c2c(Cl)cc(OC)cc2)nn1,331.06261,[M+H]+,30.0,test,CNS(=O)(=O)CCn1cc(-c2ccc(OC)cc2Cl)nn1 +505848,CNS(=O)(=O)CCn1cc(-c2c(Cl)cc(OC)cc2)nn1,331.06261,[M+H]+,20.0,test,CNS(=O)(=O)CCn1cc(-c2ccc(OC)cc2Cl)nn1 +505849,CCC(C)(CNS(=O)(=O)c1c(F)cc(F)cc1)C(=O)O,306.06171,[M-H]-,20.0,test,CCC(C)(CNS(=O)(=O)c1ccc(F)cc1F)C(=O)O +505850,CCC(C)(CNS(=O)(=O)c1c(F)cc(F)cc1)C(=O)O,306.06171,[M-H]-,20.0,test,CCC(C)(CNS(=O)(=O)c1ccc(F)cc1F)C(=O)O +505851,CCC(C)(CNS(=O)(=O)c1c(F)cc(F)cc1)C(=O)O,306.06171,[M-H]-,60.0,test,CCC(C)(CNS(=O)(=O)c1ccc(F)cc1F)C(=O)O +505852,CCC(C)(CNS(=O)(=O)c1c(F)cc(F)cc1)C(=O)O,306.06171,[M-H]-,30.0,test,CCC(C)(CNS(=O)(=O)c1ccc(F)cc1F)C(=O)O +505853,CCC(C)(CNS(=O)(=O)c1c(F)cc(F)cc1)C(=O)O,306.06171,[M-H]-,20.0,test,CCC(C)(CNS(=O)(=O)c1ccc(F)cc1F)C(=O)O +505854,CCC(C)(CNS(=O)(=O)c1c(F)cc(F)cc1)C(=O)O,306.06171,[M-H]-,60.0,test,CCC(C)(CNS(=O)(=O)c1ccc(F)cc1F)C(=O)O +505855,CCC(C)(CNS(=O)(=O)c1c(F)cc(F)cc1)C(=O)O,306.06171,[M-H]-,30.0,test,CCC(C)(CNS(=O)(=O)c1ccc(F)cc1F)C(=O)O +505856,CCC(C)(CNS(=O)(=O)c1c(F)cc(F)cc1)C(=O)O,306.06171,[M-H]-,20.0,test,CCC(C)(CNS(=O)(=O)c1ccc(F)cc1F)C(=O)O +505857,Cc1c(S(=O)(=O)NC(=O)C(F)(F)C2CCOCC2)scc1,338.03378,[M-H]-,20.0,test,Cc1ccsc1S(=O)(=O)NC(=O)C(F)(F)C1CCOCC1 +505858,Cc1c(S(=O)(=O)NC(=O)C(F)(F)C2CCOCC2)scc1,338.03378,[M-H]-,20.0,test,Cc1ccsc1S(=O)(=O)NC(=O)C(F)(F)C1CCOCC1 +505859,Cc1c(S(=O)(=O)NC(=O)C(F)(F)C2CCOCC2)scc1,338.03378,[M-H]-,60.0,test,Cc1ccsc1S(=O)(=O)NC(=O)C(F)(F)C1CCOCC1 +505860,Cc1c(S(=O)(=O)NC(=O)C(F)(F)C2CCOCC2)scc1,338.03378,[M-H]-,20.0,test,Cc1ccsc1S(=O)(=O)NC(=O)C(F)(F)C1CCOCC1 +505861,Cc1c(S(=O)(=O)NC(=O)C(F)(F)C2CCOCC2)scc1,338.03378,[M-H]-,45.0,test,Cc1ccsc1S(=O)(=O)NC(=O)C(F)(F)C1CCOCC1 +505862,Cc1c(S(=O)(=O)NC(=O)C(F)(F)C2CCOCC2)scc1,338.03378,[M-H]-,60.0,test,Cc1ccsc1S(=O)(=O)NC(=O)C(F)(F)C1CCOCC1 +505863,Cc1c(S(=O)(=O)NC(=O)C(F)(F)C2CCOCC2)scc1,338.03378,[M-H]-,45.0,test,Cc1ccsc1S(=O)(=O)NC(=O)C(F)(F)C1CCOCC1 +505864,O=C(O)c1cn(CC2CCCCN2)cc1C(F)(F)F,277.11584,[M+H]+,20.0,test,O=C(O)c1cn(CC2CCCCN2)cc1C(F)(F)F +505865,O=C(O)c1cn(CC2CCCCN2)cc1C(F)(F)F,277.11584,[M+H]+,20.0,test,O=C(O)c1cn(CC2CCCCN2)cc1C(F)(F)F +505866,O=C(O)c1cn(CC2CCCCN2)cc1C(F)(F)F,277.11584,[M+H]+,60.0,test,O=C(O)c1cn(CC2CCCCN2)cc1C(F)(F)F +505867,O=C(O)c1cn(CC2CCCCN2)cc1C(F)(F)F,277.11584,[M+H]+,30.0,test,O=C(O)c1cn(CC2CCCCN2)cc1C(F)(F)F +505868,O=C(O)c1cn(CC2CCCCN2)cc1C(F)(F)F,277.11584,[M+H]+,20.0,test,O=C(O)c1cn(CC2CCCCN2)cc1C(F)(F)F +505869,O=C(O)c1cn(CC2CCCCN2)cc1C(F)(F)F,277.11584,[M+H]+,60.0,test,O=C(O)c1cn(CC2CCCCN2)cc1C(F)(F)F +505870,O=C(O)c1cn(CC2CCCCN2)cc1C(F)(F)F,277.11584,[M+H]+,30.0,test,O=C(O)c1cn(CC2CCCCN2)cc1C(F)(F)F +505871,O=C(O)c1cn(CC2CCCCN2)cc1C(F)(F)F,277.11584,[M+H]+,20.0,test,O=C(O)c1cn(CC2CCCCN2)cc1C(F)(F)F +505872,O=C(NC1CC1)C1CN(Cc2nnc(C(F)(F)F)o2)CCO1,321.1169,[M+H]+,20.0,test,O=C(NC1CC1)C1CN(Cc2nnc(C(F)(F)F)o2)CCO1 +505873,O=C(NC1CC1)C1CN(Cc2nnc(C(F)(F)F)o2)CCO1,321.1169,[M+H]+,20.0,test,O=C(NC1CC1)C1CN(Cc2nnc(C(F)(F)F)o2)CCO1 +505874,O=C(NC1CC1)C1CN(Cc2nnc(C(F)(F)F)o2)CCO1,321.1169,[M+H]+,60.0,test,O=C(NC1CC1)C1CN(Cc2nnc(C(F)(F)F)o2)CCO1 +505875,O=C(NC1CC1)C1CN(Cc2nnc(C(F)(F)F)o2)CCO1,321.1169,[M+H]+,30.0,test,O=C(NC1CC1)C1CN(Cc2nnc(C(F)(F)F)o2)CCO1 +505876,O=C(NC1CC1)C1CN(Cc2nnc(C(F)(F)F)o2)CCO1,321.1169,[M+H]+,20.0,test,O=C(NC1CC1)C1CN(Cc2nnc(C(F)(F)F)o2)CCO1 +505877,O=C(NC1CC1)C1CN(Cc2nnc(C(F)(F)F)o2)CCO1,321.1169,[M+H]+,20.0,test,O=C(NC1CC1)C1CN(Cc2nnc(C(F)(F)F)o2)CCO1 +505878,O=C(NC1CC1)C1CN(Cc2nnc(C(F)(F)F)o2)CCO1,321.1169,[M+H]+,30.0,test,O=C(NC1CC1)C1CN(Cc2nnc(C(F)(F)F)o2)CCO1 +505879,O=C(NC1CC1)C1CN(Cc2nnc(C(F)(F)F)o2)CCO1,321.1169,[M+H]+,60.0,test,O=C(NC1CC1)C1CN(Cc2nnc(C(F)(F)F)o2)CCO1 +505880,Cc1ccc(-n2cnnn2)c(S(=O)(=O)N2CCOCC2)c1,354.08776,[M+FA]-,20.0,test,Cc1ccc(-n2cnnn2)c(S(=O)(=O)N2CCOCC2)c1 +505881,Cc1ccc(-n2cnnn2)c(S(=O)(=O)N2CCOCC2)c1,354.08776,[M+FA]-,20.0,test,Cc1ccc(-n2cnnn2)c(S(=O)(=O)N2CCOCC2)c1 +505882,Cc1ccc(-n2cnnn2)c(S(=O)(=O)N2CCOCC2)c1,354.08776,[M+FA]-,60.0,test,Cc1ccc(-n2cnnn2)c(S(=O)(=O)N2CCOCC2)c1 +505883,Cc1ccc(-n2cnnn2)c(S(=O)(=O)N2CCOCC2)c1,354.08776,[M+FA]-,15.0,test,Cc1ccc(-n2cnnn2)c(S(=O)(=O)N2CCOCC2)c1 +505884,Cc1ccc(-n2cnnn2)c(S(=O)(=O)N2CCOCC2)c1,354.08776,[M+FA]-,20.0,test,Cc1ccc(-n2cnnn2)c(S(=O)(=O)N2CCOCC2)c1 +505885,CC(=O)Nc1ccc(S(=O)(=O)NCCn2cncn2)cc1,308.08228,[M-H]-,20.0,test,CC(=O)Nc1ccc(S(=O)(=O)NCCn2cncn2)cc1 +505886,CC(=O)Nc1ccc(S(=O)(=O)NCCn2cncn2)cc1,308.08228,[M-H]-,20.0,test,CC(=O)Nc1ccc(S(=O)(=O)NCCn2cncn2)cc1 +505887,CC(=O)Nc1ccc(S(=O)(=O)NCCn2cncn2)cc1,308.08228,[M-H]-,60.0,test,CC(=O)Nc1ccc(S(=O)(=O)NCCn2cncn2)cc1 +505888,CC(=O)Nc1ccc(S(=O)(=O)NCCn2cncn2)cc1,308.08228,[M-H]-,30.0,test,CC(=O)Nc1ccc(S(=O)(=O)NCCn2cncn2)cc1 +505889,CC(=O)Nc1ccc(S(=O)(=O)NCCn2cncn2)cc1,308.08228,[M-H]-,20.0,test,CC(=O)Nc1ccc(S(=O)(=O)NCCn2cncn2)cc1 +505890,CC(=O)Nc1ccc(S(=O)(=O)NCCn2cncn2)cc1,344.05896,[M+Cl]-,20.0,test,CC(=O)Nc1ccc(S(=O)(=O)NCCn2cncn2)cc1 +505891,CC(=O)Nc1ccc(S(=O)(=O)NCCn2cncn2)cc1,344.05896,[M+Cl]-,20.0,test,CC(=O)Nc1ccc(S(=O)(=O)NCCn2cncn2)cc1 +505892,CC(=O)Nc1ccc(S(=O)(=O)NCCn2cncn2)cc1,344.05896,[M+Cl]-,60.0,test,CC(=O)Nc1ccc(S(=O)(=O)NCCn2cncn2)cc1 +505893,CC(=O)Nc1ccc(S(=O)(=O)NCCn2cncn2)cc1,310.09684,[M+H]+,20.0,test,CC(=O)Nc1ccc(S(=O)(=O)NCCn2cncn2)cc1 +505894,CC(=O)Nc1ccc(S(=O)(=O)NCCn2cncn2)cc1,310.09684,[M+H]+,20.0,test,CC(=O)Nc1ccc(S(=O)(=O)NCCn2cncn2)cc1 +505895,CC(=O)Nc1ccc(S(=O)(=O)NCCn2cncn2)cc1,310.09684,[M+H]+,60.0,test,CC(=O)Nc1ccc(S(=O)(=O)NCCn2cncn2)cc1 +505896,CC(=O)Nc1ccc(S(=O)(=O)NCCn2cncn2)cc1,310.09684,[M+H]+,30.0,test,CC(=O)Nc1ccc(S(=O)(=O)NCCn2cncn2)cc1 +505897,CC(=O)Nc1ccc(S(=O)(=O)NCCn2cncn2)cc1,310.09684,[M+H]+,20.0,test,CC(=O)Nc1ccc(S(=O)(=O)NCCn2cncn2)cc1 +505898,O=C(NC1CC1)N1CCC(c2noc(C(F)F)n2)CC1,287.13141,[M+H]+,20.0,test,O=C(NC1CC1)N1CCC(c2noc(C(F)F)n2)CC1 +505899,O=C(NC1CC1)N1CCC(c2noc(C(F)F)n2)CC1,287.13141,[M+H]+,20.0,test,O=C(NC1CC1)N1CCC(c2noc(C(F)F)n2)CC1 +505900,O=C(NC1CC1)N1CCC(c2noc(C(F)F)n2)CC1,287.13141,[M+H]+,60.0,test,O=C(NC1CC1)N1CCC(c2noc(C(F)F)n2)CC1 +505901,O=C(NC1CC1)N1CCC(c2noc(C(F)F)n2)CC1,287.13141,[M+H]+,30.0,test,O=C(NC1CC1)N1CCC(c2noc(C(F)F)n2)CC1 +505902,O=C(NC1CC1)N1CCC(c2noc(C(F)F)n2)CC1,287.13141,[M+H]+,20.0,test,O=C(NC1CC1)N1CCC(c2noc(C(F)F)n2)CC1 +505903,CN(c1cc(C(F)(F)F)ncc1)C1CCNCC1,260.13691,[M+H]+,20.0,test,CN(c1ccnc(C(F)(F)F)c1)C1CCNCC1 +505904,CN(c1cc(C(F)(F)F)ncc1)C1CCNCC1,260.13691,[M+H]+,20.0,test,CN(c1ccnc(C(F)(F)F)c1)C1CCNCC1 +505905,CN(c1cc(C(F)(F)F)ncc1)C1CCNCC1,260.13691,[M+H]+,60.0,test,CN(c1ccnc(C(F)(F)F)c1)C1CCNCC1 +505906,CN(c1cc(C(F)(F)F)ncc1)C1CCNCC1,260.13691,[M+H]+,30.0,test,CN(c1ccnc(C(F)(F)F)c1)C1CCNCC1 +505907,CN(c1cc(C(F)(F)F)ncc1)C1CCNCC1,260.13691,[M+H]+,20.0,test,CN(c1ccnc(C(F)(F)F)c1)C1CCNCC1 +505908,CN(c1cc(C(F)(F)F)ncc1)C1CCNCC1,260.13691,[M+H]+,60.0,test,CN(c1ccnc(C(F)(F)F)c1)C1CCNCC1 +505909,CN(c1cc(C(F)(F)F)ncc1)C1CCNCC1,260.13691,[M+H]+,30.0,test,CN(c1ccnc(C(F)(F)F)c1)C1CCNCC1 +505910,CN(c1cc(C(F)(F)F)ncc1)C1CCNCC1,260.13691,[M+H]+,20.0,test,CN(c1ccnc(C(F)(F)F)c1)C1CCNCC1 +505911,CN(c1ccnc(C(F)(F)F)c1)C1CCNCC1,260.13691,[M+H]+,20.0,test,CN(c1ccnc(C(F)(F)F)c1)C1CCNCC1 +505912,CN(c1ccnc(C(F)(F)F)c1)C1CCNCC1,260.13691,[M+H]+,20.0,test,CN(c1ccnc(C(F)(F)F)c1)C1CCNCC1 +505913,CN(c1ccnc(C(F)(F)F)c1)C1CCNCC1,260.13691,[M+H]+,30.0,test,CN(c1ccnc(C(F)(F)F)c1)C1CCNCC1 +505914,CN(c1ccnc(C(F)(F)F)c1)C1CCNCC1,260.13691,[M+H]+,60.0,test,CN(c1ccnc(C(F)(F)F)c1)C1CCNCC1 +505915,CN(c1ccnc(C(F)(F)F)c1)C1CCNCC1,260.13691,[M+H]+,15.0,test,CN(c1ccnc(C(F)(F)F)c1)C1CCNCC1 +505916,CN(c1ccnc(C(F)(F)F)c1)C1CCNCC1,260.13691,[M+H]+,20.0,test,CN(c1ccnc(C(F)(F)F)c1)C1CCNCC1 +505917,CN(c1ccnc(C(F)(F)F)c1)C1CCNCC1,260.13691,[M+H]+,20.0,test,CN(c1ccnc(C(F)(F)F)c1)C1CCNCC1 +505918,CN(c1ccnc(C(F)(F)F)c1)C1CCNCC1,260.13691,[M+H]+,60.0,test,CN(c1ccnc(C(F)(F)F)c1)C1CCNCC1 +505919,CC(C)(C)OC(=O)N1CCC(=O)C(C(=O)C(F)(F)F)C1,294.09587,[M-H]-,20.0,test,CC(C)(C)OC(=O)N1CCC(=O)C(C(=O)C(F)(F)F)C1 +505920,CC(C)(C)OC(=O)N1CCC(=O)C(C(=O)C(F)(F)F)C1,294.09587,[M-H]-,20.0,test,CC(C)(C)OC(=O)N1CCC(=O)C(C(=O)C(F)(F)F)C1 +505921,CC(C)(C)OC(=O)N1CCC(=O)C(C(=O)C(F)(F)F)C1,294.09587,[M-H]-,30.0,test,CC(C)(C)OC(=O)N1CCC(=O)C(C(=O)C(F)(F)F)C1 +505922,CC(C)(C)OC(=O)N1CCC(=O)C(C(=O)C(F)(F)F)C1,294.09587,[M-H]-,60.0,test,CC(C)(C)OC(=O)N1CCC(=O)C(C(=O)C(F)(F)F)C1 +505923,CC(C)(C)OC(=O)N1CCC(=O)C(C(=O)C(F)(F)F)C1,294.09587,[M-H]-,20.0,test,CC(C)(C)OC(=O)N1CCC(=O)C(C(=O)C(F)(F)F)C1 +505924,CC(C)(C)OC(=O)N1CCC(=O)C(C(=O)C(F)(F)F)C1,294.09587,[M-H]-,45.0,test,CC(C)(C)OC(=O)N1CCC(=O)C(C(=O)C(F)(F)F)C1 +505925,CC(C)(C)OC(=O)N1CCC(=O)C(C(=O)C(F)(F)F)C1,294.09587,[M-H]-,20.0,test,CC(C)(C)OC(=O)N1CCC(=O)C(C(=O)C(F)(F)F)C1 +505926,CC(C)(C)OC(=O)N1CCC(=O)C(C(=O)C(F)(F)F)C1,294.09587,[M-H]-,60.0,test,CC(C)(C)OC(=O)N1CCC(=O)C(C(=O)C(F)(F)F)C1 +505927,CCCN(CC(=O)O)S(=O)(=O)c1cc(F)c(OC)cc1,304.06605,[M-H]-,20.0,test,CCCN(CC(=O)O)S(=O)(=O)c1ccc(OC)c(F)c1 +505928,CCCN(CC(=O)O)S(=O)(=O)c1cc(F)c(OC)cc1,304.06605,[M-H]-,20.0,test,CCCN(CC(=O)O)S(=O)(=O)c1ccc(OC)c(F)c1 +505929,CCCN(CC(=O)O)S(=O)(=O)c1cc(F)c(OC)cc1,304.06605,[M-H]-,60.0,test,CCCN(CC(=O)O)S(=O)(=O)c1ccc(OC)c(F)c1 +505930,CCCN(CC(=O)O)S(=O)(=O)c1cc(F)c(OC)cc1,304.06605,[M-H]-,30.0,test,CCCN(CC(=O)O)S(=O)(=O)c1ccc(OC)c(F)c1 +505931,CCCN(CC(=O)O)S(=O)(=O)c1cc(F)c(OC)cc1,304.06605,[M-H]-,20.0,test,CCCN(CC(=O)O)S(=O)(=O)c1ccc(OC)c(F)c1 +505932,CCCN(CC(=O)O)S(=O)(=O)c1cc(F)c(OC)cc1,304.06605,[M-H]-,60.0,test,CCCN(CC(=O)O)S(=O)(=O)c1ccc(OC)c(F)c1 +505933,CCCN(CC(=O)O)S(=O)(=O)c1cc(F)c(OC)cc1,304.06605,[M-H]-,30.0,test,CCCN(CC(=O)O)S(=O)(=O)c1ccc(OC)c(F)c1 +505934,CCCN(CC(=O)O)S(=O)(=O)c1cc(F)c(OC)cc1,304.06605,[M-H]-,20.0,test,CCCN(CC(=O)O)S(=O)(=O)c1ccc(OC)c(F)c1 +505935,O=C(CC1CC1)NS(=O)(=O)N1CCc2c(ccs2)C1,299.05296,[M-H]-,20.0,test,O=C(CC1CC1)NS(=O)(=O)N1CCc2sccc2C1 +505936,O=C(CC1CC1)NS(=O)(=O)N1CCc2c(ccs2)C1,299.05296,[M-H]-,20.0,test,O=C(CC1CC1)NS(=O)(=O)N1CCc2sccc2C1 +505937,O=C(CC1CC1)NS(=O)(=O)N1CCc2c(ccs2)C1,299.05296,[M-H]-,60.0,test,O=C(CC1CC1)NS(=O)(=O)N1CCc2sccc2C1 +505938,O=C(CC1CC1)NS(=O)(=O)N1CCc2c(ccs2)C1,299.05296,[M-H]-,20.0,test,O=C(CC1CC1)NS(=O)(=O)N1CCc2sccc2C1 +505939,O=C(CC1CC1)NS(=O)(=O)N1CCc2c(ccs2)C1,299.05296,[M-H]-,45.0,test,O=C(CC1CC1)NS(=O)(=O)N1CCc2sccc2C1 +505940,O=C(CC1CC1)NS(=O)(=O)N1CCc2c(ccs2)C1,299.05296,[M-H]-,60.0,test,O=C(CC1CC1)NS(=O)(=O)N1CCc2sccc2C1 +505941,O=C(CC1CC1)NS(=O)(=O)N1CCc2c(ccs2)C1,299.05296,[M-H]-,20.0,test,O=C(CC1CC1)NS(=O)(=O)N1CCc2sccc2C1 +505942,O=C(CC1CC1)NS(=O)(=O)N1CCc2c(ccs2)C1,299.05296,[M-H]-,45.0,test,O=C(CC1CC1)NS(=O)(=O)N1CCc2sccc2C1 +505943,O=C(CC1CC1)NS(=O)(=O)N1CCc2c(ccs2)C1,301.06751,[M+H]+,15.0,test,O=C(CC1CC1)NS(=O)(=O)N1CCc2sccc2C1 +505944,O=C(CC1CC1)NS(=O)(=O)N1CCc2c(ccs2)C1,301.06751,[M+H]+,15.0,test,O=C(CC1CC1)NS(=O)(=O)N1CCc2sccc2C1 +505945,O=C(CC1CC1)NS(=O)(=O)N1CCc2c(ccs2)C1,301.06751,[M+H]+,20.0,test,O=C(CC1CC1)NS(=O)(=O)N1CCc2sccc2C1 +505946,O=C(CC1CC1)NS(=O)(=O)N1CCc2c(ccs2)C1,301.06751,[M+H]+,60.0,test,O=C(CC1CC1)NS(=O)(=O)N1CCc2sccc2C1 +505947,O=C(CC1CC1)NS(=O)(=O)N1CCc2c(ccs2)C1,301.06751,[M+H]+,15.0,test,O=C(CC1CC1)NS(=O)(=O)N1CCc2sccc2C1 +505948,CN(C)C(CNS(=O)(=O)c1cccs1)c1ccco1,301.06751,[M+H]+,20.0,test,CN(C)C(CNS(=O)(=O)c1cccs1)c1ccco1 +505949,CN(C)C(CNS(=O)(=O)c1cccs1)c1ccco1,301.06751,[M+H]+,20.0,test,CN(C)C(CNS(=O)(=O)c1cccs1)c1ccco1 +505950,CN(C)C(CNS(=O)(=O)c1cccs1)c1ccco1,301.06751,[M+H]+,60.0,test,CN(C)C(CNS(=O)(=O)c1cccs1)c1ccco1 +505951,CN(C)C(CNS(=O)(=O)c1cccs1)c1ccco1,301.06751,[M+H]+,15.0,test,CN(C)C(CNS(=O)(=O)c1cccs1)c1ccco1 +505952,CN(C)C(CNS(=O)(=O)c1cccs1)c1ccco1,301.06751,[M+H]+,20.0,test,CN(C)C(CNS(=O)(=O)c1cccs1)c1ccco1 +505953,CNC(=O)C1CCCN1S(=O)(=O)c1c(C(=O)O)scc1C,331.04279,[M-H]-,30.0,test,CNC(=O)C1CCCN1S(=O)(=O)c1c(C)csc1C(=O)O +505954,CNC(=O)C1CCCN1S(=O)(=O)c1c(C(=O)O)scc1C,331.04279,[M-H]-,20.0,test,CNC(=O)C1CCCN1S(=O)(=O)c1c(C)csc1C(=O)O +505955,CNC(=O)C1CCCN1S(=O)(=O)c1c(C(=O)O)scc1C,333.05734,[M+H]+,20.0,test,CNC(=O)C1CCCN1S(=O)(=O)c1c(C)csc1C(=O)O +505956,CNC(=O)C1CCCN1S(=O)(=O)c1c(C(=O)O)scc1C,333.05734,[M+H]+,20.0,test,CNC(=O)C1CCCN1S(=O)(=O)c1c(C)csc1C(=O)O +505957,CNC(=O)C1CCCN1S(=O)(=O)c1c(C(=O)O)scc1C,333.05734,[M+H]+,60.0,test,CNC(=O)C1CCCN1S(=O)(=O)c1c(C)csc1C(=O)O +505958,CNC(=O)C1CCCN1S(=O)(=O)c1c(C(=O)O)scc1C,333.05734,[M+H]+,15.0,test,CNC(=O)C1CCCN1S(=O)(=O)c1c(C)csc1C(=O)O +505959,CNC(=O)C1CCCN1S(=O)(=O)c1c(C(=O)O)scc1C,333.05734,[M+H]+,20.0,test,CNC(=O)C1CCCN1S(=O)(=O)c1c(C)csc1C(=O)O +505960,OC[C@H]1O[C@@H](Oc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O,301.09289,[M+FA]-,20.0,test,OC[C@H]1O[C@@H](Oc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O +505961,OC[C@H]1O[C@@H](Oc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O,301.09289,[M+FA]-,20.0,test,OC[C@H]1O[C@@H](Oc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O +505962,OC[C@H]1O[C@@H](Oc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O,301.09289,[M+FA]-,60.0,test,OC[C@H]1O[C@@H](Oc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O +505963,OC[C@H]1O[C@@H](Oc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O,301.09289,[M+FA]-,15.0,test,OC[C@H]1O[C@@H](Oc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O +505964,OC[C@H]1O[C@@H](Oc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O,301.09289,[M+FA]-,20.0,test,OC[C@H]1O[C@@H](Oc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O +505965,Cc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(=O)cco1,333.08272,[M+FA]-,15.0,test,Cc1occc(=O)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +505966,Cc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(=O)cco1,333.08272,[M+FA]-,15.0,test,Cc1occc(=O)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +505967,Cc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(=O)cco1,333.08272,[M+FA]-,20.0,test,Cc1occc(=O)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +505968,Cc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(=O)cco1,333.08272,[M+FA]-,60.0,test,Cc1occc(=O)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +505969,Cc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(=O)cco1,333.08272,[M+FA]-,15.0,test,Cc1occc(=O)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +505970,Cc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(=O)cco1,289.09179,[M+H]+,20.0,test,Cc1occc(=O)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +505971,Cc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(=O)cco1,289.09179,[M+H]+,20.0,test,Cc1occc(=O)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +505972,Cc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(=O)cco1,289.09179,[M+H]+,60.0,test,Cc1occc(=O)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +505973,Cc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(=O)cco1,289.09179,[M+H]+,15.0,test,Cc1occc(=O)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +505974,Cc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(=O)cco1,289.09179,[M+H]+,20.0,test,Cc1occc(=O)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +505975,Cc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(=O)cco1,289.09179,[M+H]+,60.0,test,Cc1occc(=O)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +505976,Cc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(=O)cco1,289.09179,[M+H]+,15.0,test,Cc1occc(=O)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +505977,Cc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(=O)cco1,289.09179,[M+H]+,20.0,test,Cc1occc(=O)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +505978,Cc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(=O)cco1,311.07373,[M+Na]+,20.0,test,Cc1occc(=O)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +505979,Cc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(=O)cco1,311.07373,[M+Na]+,20.0,test,Cc1occc(=O)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +505980,Cc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(=O)cco1,311.07373,[M+Na]+,60.0,test,Cc1occc(=O)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +505981,Cc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(=O)cco1,311.07373,[M+Na]+,30.0,test,Cc1occc(=O)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +505982,Cc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(=O)cco1,311.07373,[M+Na]+,20.0,test,Cc1occc(=O)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +505983,CCCNC(=O)C1CCCN(c2nc(C(F)(F)F)ns2)C1,321.10024,[M-H]-,20.0,test,CCCNC(=O)C1CCCN(c2nc(C(F)(F)F)ns2)C1 +505984,CCCNC(=O)C1CCCN(c2nc(C(F)(F)F)ns2)C1,321.10024,[M-H]-,20.0,test,CCCNC(=O)C1CCCN(c2nc(C(F)(F)F)ns2)C1 +505985,CCCNC(=O)C1CCCN(c2nc(C(F)(F)F)ns2)C1,321.10024,[M-H]-,60.0,test,CCCNC(=O)C1CCCN(c2nc(C(F)(F)F)ns2)C1 +505986,CCCNC(=O)C1CCCN(c2nc(C(F)(F)F)ns2)C1,321.10024,[M-H]-,30.0,test,CCCNC(=O)C1CCCN(c2nc(C(F)(F)F)ns2)C1 +505987,CCCNC(=O)C1CCCN(c2nc(C(F)(F)F)ns2)C1,321.10024,[M-H]-,20.0,test,CCCNC(=O)C1CCCN(c2nc(C(F)(F)F)ns2)C1 +505988,CCCNC(=O)C1CCCN(c2nc(C(F)(F)F)ns2)C1,357.07692,[M+Cl]-,20.0,test,CCCNC(=O)C1CCCN(c2nc(C(F)(F)F)ns2)C1 +505989,CCCNC(=O)C1CCCN(c2nc(C(F)(F)F)ns2)C1,357.07692,[M+Cl]-,15.0,test,CCCNC(=O)C1CCCN(c2nc(C(F)(F)F)ns2)C1 +505990,CCCNC(=O)C1CCCN(c2nc(C(F)(F)F)ns2)C1,367.10572,[M+FA]-,20.0,test,CCCNC(=O)C1CCCN(c2nc(C(F)(F)F)ns2)C1 +505991,CCCNC(=O)C1CCCN(c2nc(C(F)(F)F)ns2)C1,367.10572,[M+FA]-,20.0,test,CCCNC(=O)C1CCCN(c2nc(C(F)(F)F)ns2)C1 +505992,CCCNC(=O)C1CCCN(c2nc(C(F)(F)F)ns2)C1,367.10572,[M+FA]-,60.0,test,CCCNC(=O)C1CCCN(c2nc(C(F)(F)F)ns2)C1 +505993,CCCNC(=O)C1CCCN(c2nc(C(F)(F)F)ns2)C1,367.10572,[M+FA]-,15.0,test,CCCNC(=O)C1CCCN(c2nc(C(F)(F)F)ns2)C1 +505994,CCCNC(=O)C1CCCN(c2nc(C(F)(F)F)ns2)C1,367.10572,[M+FA]-,20.0,test,CCCNC(=O)C1CCCN(c2nc(C(F)(F)F)ns2)C1 +505995,CCCNC(=O)C1CCCN(c2nc(C(F)(F)F)ns2)C1,367.10572,[M+FA]-,60.0,test,CCCNC(=O)C1CCCN(c2nc(C(F)(F)F)ns2)C1 +505996,CCCNC(=O)C1CCCN(c2nc(C(F)(F)F)ns2)C1,367.10572,[M+FA]-,15.0,test,CCCNC(=O)C1CCCN(c2nc(C(F)(F)F)ns2)C1 +505997,CCCNC(=O)C1CCCN(c2nc(C(F)(F)F)ns2)C1,367.10572,[M+FA]-,20.0,test,CCCNC(=O)C1CCCN(c2nc(C(F)(F)F)ns2)C1 +505998,CCCNC(=O)C1CCCN(c2nc(C(F)(F)F)ns2)C1,323.11479,[M+H]+,20.0,test,CCCNC(=O)C1CCCN(c2nc(C(F)(F)F)ns2)C1 +505999,CCCNC(=O)C1CCCN(c2nc(C(F)(F)F)ns2)C1,323.11479,[M+H]+,20.0,test,CCCNC(=O)C1CCCN(c2nc(C(F)(F)F)ns2)C1 +506000,CCCNC(=O)C1CCCN(c2nc(C(F)(F)F)ns2)C1,323.11479,[M+H]+,30.0,test,CCCNC(=O)C1CCCN(c2nc(C(F)(F)F)ns2)C1 +506001,CCCNC(=O)C1CCCN(c2nc(C(F)(F)F)ns2)C1,323.11479,[M+H]+,60.0,test,CCCNC(=O)C1CCCN(c2nc(C(F)(F)F)ns2)C1 +506002,CCCNC(=O)C1CCCN(c2nc(C(F)(F)F)ns2)C1,323.11479,[M+H]+,15.0,test,CCCNC(=O)C1CCCN(c2nc(C(F)(F)F)ns2)C1 +506003,CCCNC(=O)C1CCCN(c2nc(C(F)(F)F)ns2)C1,323.11479,[M+H]+,20.0,test,CCCNC(=O)C1CCCN(c2nc(C(F)(F)F)ns2)C1 +506004,CCCNC(=O)C1CCCN(c2nc(C(F)(F)F)ns2)C1,323.11479,[M+H]+,60.0,test,CCCNC(=O)C1CCCN(c2nc(C(F)(F)F)ns2)C1 +506005,CCCNC(=O)C1CCCN(c2nc(C(F)(F)F)ns2)C1,323.11479,[M+H]+,20.0,test,CCCNC(=O)C1CCCN(c2nc(C(F)(F)F)ns2)C1 +506006,COc1cnc(NC(=O)NCC2CC=CCC2)s1,266.09687,[M-H]-,20.0,test,COc1cnc(NC(=O)NCC2CC=CCC2)s1 +506007,COc1cnc(NC(=O)NCC2CC=CCC2)s1,266.09687,[M-H]-,20.0,test,COc1cnc(NC(=O)NCC2CC=CCC2)s1 +506008,COc1cnc(NC(=O)NCC2CC=CCC2)s1,266.09687,[M-H]-,60.0,test,COc1cnc(NC(=O)NCC2CC=CCC2)s1 +506009,COc1cnc(NC(=O)NCC2CC=CCC2)s1,266.09687,[M-H]-,15.0,test,COc1cnc(NC(=O)NCC2CC=CCC2)s1 +506010,COc1cnc(NC(=O)NCC2CC=CCC2)s1,266.09687,[M-H]-,20.0,test,COc1cnc(NC(=O)NCC2CC=CCC2)s1 +506011,Cc1cnc(C(C)NC(=O)[C@H]2CCCC(=O)N2)s1,266.09687,[M-H]-,20.0,test,Cc1cnc(C(C)NC(=O)[C@H]2CCCC(=O)N2)s1 +506012,Cc1cnc(C(C)NC(=O)[C@H]2CCCC(=O)N2)s1,266.09687,[M-H]-,20.0,test,Cc1cnc(C(C)NC(=O)[C@H]2CCCC(=O)N2)s1 +506013,Cc1cnc(C(C)NC(=O)[C@H]2CCCC(=O)N2)s1,266.09687,[M-H]-,60.0,test,Cc1cnc(C(C)NC(=O)[C@H]2CCCC(=O)N2)s1 +506014,Cc1cnc(C(C)NC(=O)[C@H]2CCCC(=O)N2)s1,266.09687,[M-H]-,30.0,test,Cc1cnc(C(C)NC(=O)[C@H]2CCCC(=O)N2)s1 +506015,Cc1cnc(C(C)NC(=O)[C@H]2CCCC(=O)N2)s1,266.09687,[M-H]-,20.0,test,Cc1cnc(C(C)NC(=O)[C@H]2CCCC(=O)N2)s1 +506016,Cc1cnc(C(C)NC(=O)[C@H]2CCCC(=O)N2)s1,268.11142,[M+H]+,20.0,test,Cc1cnc(C(C)NC(=O)[C@H]2CCCC(=O)N2)s1 +506017,Cc1cnc(C(C)NC(=O)[C@H]2CCCC(=O)N2)s1,268.11142,[M+H]+,20.0,test,Cc1cnc(C(C)NC(=O)[C@H]2CCCC(=O)N2)s1 +506018,Cc1cnc(C(C)NC(=O)[C@H]2CCCC(=O)N2)s1,268.11142,[M+H]+,60.0,test,Cc1cnc(C(C)NC(=O)[C@H]2CCCC(=O)N2)s1 +506019,Cc1cnc(C(C)NC(=O)[C@H]2CCCC(=O)N2)s1,268.11142,[M+H]+,30.0,test,Cc1cnc(C(C)NC(=O)[C@H]2CCCC(=O)N2)s1 +506020,Cc1cnc(C(C)NC(=O)[C@H]2CCCC(=O)N2)s1,268.11142,[M+H]+,20.0,test,Cc1cnc(C(C)NC(=O)[C@H]2CCCC(=O)N2)s1 +506021,COc1cnc(NC(=O)NCC2CC=CCC2)s1,268.11142,[M+H]+,20.0,test,COc1cnc(NC(=O)NCC2CC=CCC2)s1 +506022,COc1cnc(NC(=O)NCC2CC=CCC2)s1,268.11142,[M+H]+,20.0,test,COc1cnc(NC(=O)NCC2CC=CCC2)s1 +506023,COc1cnc(NC(=O)NCC2CC=CCC2)s1,268.11142,[M+H]+,60.0,test,COc1cnc(NC(=O)NCC2CC=CCC2)s1 +506024,COc1cnc(NC(=O)NCC2CC=CCC2)s1,268.11142,[M+H]+,30.0,test,COc1cnc(NC(=O)NCC2CC=CCC2)s1 +506025,COc1cnc(NC(=O)NCC2CC=CCC2)s1,268.11142,[M+H]+,20.0,test,COc1cnc(NC(=O)NCC2CC=CCC2)s1 +506026,COc1cnc(NC(=O)NCC2CC=CCC2)s1,268.11142,[M+H]+,60.0,test,COc1cnc(NC(=O)NCC2CC=CCC2)s1 +506027,COc1cnc(NC(=O)NCC2CC=CCC2)s1,268.11142,[M+H]+,30.0,test,COc1cnc(NC(=O)NCC2CC=CCC2)s1 +506028,COc1cnc(NC(=O)NCC2CC=CCC2)s1,268.11142,[M+H]+,20.0,test,COc1cnc(NC(=O)NCC2CC=CCC2)s1 +506029,CC(=O)Nc1cc(C2CC2)nn1C1CCS(=O)(=O)C1,282.09179,[M-H]-,20.0,test,CC(=O)Nc1cc(C2CC2)nn1C1CCS(=O)(=O)C1 +506030,CC(=O)Nc1cc(C2CC2)nn1C1CCS(=O)(=O)C1,282.09179,[M-H]-,20.0,test,CC(=O)Nc1cc(C2CC2)nn1C1CCS(=O)(=O)C1 +506031,CC(=O)Nc1cc(C2CC2)nn1C1CCS(=O)(=O)C1,282.09179,[M-H]-,60.0,test,CC(=O)Nc1cc(C2CC2)nn1C1CCS(=O)(=O)C1 +506032,CC(=O)Nc1cc(C2CC2)nn1C1CCS(=O)(=O)C1,282.09179,[M-H]-,15.0,test,CC(=O)Nc1cc(C2CC2)nn1C1CCS(=O)(=O)C1 +506033,CC(=O)Nc1cc(C2CC2)nn1C1CCS(=O)(=O)C1,282.09179,[M-H]-,20.0,test,CC(=O)Nc1cc(C2CC2)nn1C1CCS(=O)(=O)C1 +506034,CC(=O)Nc1cc(C2CC2)nn1C1CCS(=O)(=O)C1,318.06846,[M+Cl]-,20.0,test,CC(=O)Nc1cc(C2CC2)nn1C1CCS(=O)(=O)C1 +506035,CC(=O)Nc1cc(C2CC2)nn1C1CCS(=O)(=O)C1,318.06846,[M+Cl]-,20.0,test,CC(=O)Nc1cc(C2CC2)nn1C1CCS(=O)(=O)C1 +506036,CC(=O)Nc1cc(C2CC2)nn1C1CCS(=O)(=O)C1,318.06846,[M+Cl]-,60.0,test,CC(=O)Nc1cc(C2CC2)nn1C1CCS(=O)(=O)C1 +506037,CC(=O)Nc1cc(C2CC2)nn1C1CCS(=O)(=O)C1,318.06846,[M+Cl]-,15.0,test,CC(=O)Nc1cc(C2CC2)nn1C1CCS(=O)(=O)C1 +506038,CC(=O)Nc1cc(C2CC2)nn1C1CCS(=O)(=O)C1,318.06846,[M+Cl]-,20.0,test,CC(=O)Nc1cc(C2CC2)nn1C1CCS(=O)(=O)C1 +506039,C[C@@H]1CC=CC[C@H]1C(=O)NS(=O)(=O)c1ccnn1C,282.09179,[M-H]-,20.0,test,C[C@@H]1CC=CC[C@H]1C(=O)NS(=O)(=O)c1ccnn1C +506040,C[C@@H]1CC=CC[C@H]1C(=O)NS(=O)(=O)c1ccnn1C,282.09179,[M-H]-,20.0,test,C[C@@H]1CC=CC[C@H]1C(=O)NS(=O)(=O)c1ccnn1C +506041,C[C@@H]1CC=CC[C@H]1C(=O)NS(=O)(=O)c1ccnn1C,282.09179,[M-H]-,60.0,test,C[C@@H]1CC=CC[C@H]1C(=O)NS(=O)(=O)c1ccnn1C +506042,C[C@@H]1CC=CC[C@H]1C(=O)NS(=O)(=O)c1ccnn1C,282.09179,[M-H]-,20.0,test,C[C@@H]1CC=CC[C@H]1C(=O)NS(=O)(=O)c1ccnn1C +506043,C[C@@H]1CC=CC[C@H]1C(=O)NS(=O)(=O)c1ccnn1C,282.09179,[M-H]-,45.0,test,C[C@@H]1CC=CC[C@H]1C(=O)NS(=O)(=O)c1ccnn1C +506044,C[C@@H]1CC=CC[C@H]1C(=O)NS(=O)(=O)c1ccnn1C,282.09179,[M-H]-,60.0,test,C[C@@H]1CC=CC[C@H]1C(=O)NS(=O)(=O)c1ccnn1C +506045,C[C@@H]1CC=CC[C@H]1C(=O)NS(=O)(=O)c1ccnn1C,282.09179,[M-H]-,20.0,test,C[C@@H]1CC=CC[C@H]1C(=O)NS(=O)(=O)c1ccnn1C +506046,C[C@@H]1CC=CC[C@H]1C(=O)NS(=O)(=O)c1ccnn1C,282.09179,[M-H]-,45.0,test,C[C@@H]1CC=CC[C@H]1C(=O)NS(=O)(=O)c1ccnn1C +506047,O=C(O)c1n[nH]c(CCNC(=O)C2CCSCC2)c1,282.09179,[M-H]-,20.0,test,O=C(O)c1cc(CCNC(=O)C2CCSCC2)[nH]n1 +506048,O=C(O)c1n[nH]c(CCNC(=O)C2CCSCC2)c1,282.09179,[M-H]-,20.0,test,O=C(O)c1cc(CCNC(=O)C2CCSCC2)[nH]n1 +506049,O=C(O)c1n[nH]c(CCNC(=O)C2CCSCC2)c1,282.09179,[M-H]-,60.0,test,O=C(O)c1cc(CCNC(=O)C2CCSCC2)[nH]n1 +506050,O=C(O)c1n[nH]c(CCNC(=O)C2CCSCC2)c1,282.09179,[M-H]-,30.0,test,O=C(O)c1cc(CCNC(=O)C2CCSCC2)[nH]n1 +506051,O=C(O)c1n[nH]c(CCNC(=O)C2CCSCC2)c1,282.09179,[M-H]-,20.0,test,O=C(O)c1cc(CCNC(=O)C2CCSCC2)[nH]n1 +506052,O=C(O)c1n[nH]c(CCNC(=O)C2CCSCC2)c1,282.09179,[M-H]-,60.0,test,O=C(O)c1cc(CCNC(=O)C2CCSCC2)[nH]n1 +506053,O=C(O)c1n[nH]c(CCNC(=O)C2CCSCC2)c1,282.09179,[M-H]-,30.0,test,O=C(O)c1cc(CCNC(=O)C2CCSCC2)[nH]n1 +506054,O=C(O)c1n[nH]c(CCNC(=O)C2CCSCC2)c1,282.09179,[M-H]-,20.0,test,O=C(O)c1cc(CCNC(=O)C2CCSCC2)[nH]n1 +506055,CCOC(=O)c1c(C)nc(NC(=O)NCC2CC2)s1,282.09179,[M-H]-,20.0,test,CCOC(=O)c1sc(NC(=O)NCC2CC2)nc1C +506056,CCOC(=O)c1c(C)nc(NC(=O)NCC2CC2)s1,282.09179,[M-H]-,20.0,test,CCOC(=O)c1sc(NC(=O)NCC2CC2)nc1C +506057,CCOC(=O)c1c(C)nc(NC(=O)NCC2CC2)s1,282.09179,[M-H]-,60.0,test,CCOC(=O)c1sc(NC(=O)NCC2CC2)nc1C +506058,CCOC(=O)c1c(C)nc(NC(=O)NCC2CC2)s1,282.09179,[M-H]-,30.0,test,CCOC(=O)c1sc(NC(=O)NCC2CC2)nc1C +506059,CCOC(=O)c1c(C)nc(NC(=O)NCC2CC2)s1,282.09179,[M-H]-,20.0,test,CCOC(=O)c1sc(NC(=O)NCC2CC2)nc1C +506060,CCOC(=O)c1c(C)nc(NC(=O)NCC2CC2)s1,282.09179,[M-H]-,60.0,test,CCOC(=O)c1sc(NC(=O)NCC2CC2)nc1C +506061,CCOC(=O)c1c(C)nc(NC(=O)NCC2CC2)s1,282.09179,[M-H]-,30.0,test,CCOC(=O)c1sc(NC(=O)NCC2CC2)nc1C +506062,CCOC(=O)c1c(C)nc(NC(=O)NCC2CC2)s1,282.09179,[M-H]-,20.0,test,CCOC(=O)c1sc(NC(=O)NCC2CC2)nc1C +506063,CCOC(=O)c1c(C)nc(NC(=O)NCC2CC2)s1,284.10634,[M+H]+,20.0,test,CCOC(=O)c1sc(NC(=O)NCC2CC2)nc1C +506064,CCOC(=O)c1c(C)nc(NC(=O)NCC2CC2)s1,284.10634,[M+H]+,20.0,test,CCOC(=O)c1sc(NC(=O)NCC2CC2)nc1C +506065,CCOC(=O)c1c(C)nc(NC(=O)NCC2CC2)s1,284.10634,[M+H]+,30.0,test,CCOC(=O)c1sc(NC(=O)NCC2CC2)nc1C +506066,CCOC(=O)c1c(C)nc(NC(=O)NCC2CC2)s1,284.10634,[M+H]+,60.0,test,CCOC(=O)c1sc(NC(=O)NCC2CC2)nc1C +506067,CCOC(=O)c1c(C)nc(NC(=O)NCC2CC2)s1,284.10634,[M+H]+,15.0,test,CCOC(=O)c1sc(NC(=O)NCC2CC2)nc1C +506068,CCOC(=O)c1c(C)nc(NC(=O)NCC2CC2)s1,284.10634,[M+H]+,20.0,test,CCOC(=O)c1sc(NC(=O)NCC2CC2)nc1C +506069,CCOC(=O)c1c(C)nc(NC(=O)NCC2CC2)s1,284.10634,[M+H]+,60.0,test,CCOC(=O)c1sc(NC(=O)NCC2CC2)nc1C +506070,CCOC(=O)c1c(C)nc(NC(=O)NCC2CC2)s1,284.10634,[M+H]+,20.0,test,CCOC(=O)c1sc(NC(=O)NCC2CC2)nc1C +506071,CC(=O)Nc1cc(C2CC2)nn1C1CCS(=O)(=O)C1,284.10634,[M+H]+,20.0,test,CC(=O)Nc1cc(C2CC2)nn1C1CCS(=O)(=O)C1 +506072,CC(=O)Nc1cc(C2CC2)nn1C1CCS(=O)(=O)C1,284.10634,[M+H]+,20.0,test,CC(=O)Nc1cc(C2CC2)nn1C1CCS(=O)(=O)C1 +506073,CC(=O)Nc1cc(C2CC2)nn1C1CCS(=O)(=O)C1,284.10634,[M+H]+,30.0,test,CC(=O)Nc1cc(C2CC2)nn1C1CCS(=O)(=O)C1 +506074,CC(=O)Nc1cc(C2CC2)nn1C1CCS(=O)(=O)C1,284.10634,[M+H]+,60.0,test,CC(=O)Nc1cc(C2CC2)nn1C1CCS(=O)(=O)C1 +506075,CC(=O)Nc1cc(C2CC2)nn1C1CCS(=O)(=O)C1,284.10634,[M+H]+,15.0,test,CC(=O)Nc1cc(C2CC2)nn1C1CCS(=O)(=O)C1 +506076,CC(=O)Nc1cc(C2CC2)nn1C1CCS(=O)(=O)C1,284.10634,[M+H]+,20.0,test,CC(=O)Nc1cc(C2CC2)nn1C1CCS(=O)(=O)C1 +506077,CC(=O)Nc1cc(C2CC2)nn1C1CCS(=O)(=O)C1,284.10634,[M+H]+,60.0,test,CC(=O)Nc1cc(C2CC2)nn1C1CCS(=O)(=O)C1 +506078,CC(=O)Nc1cc(C2CC2)nn1C1CCS(=O)(=O)C1,284.10634,[M+H]+,20.0,test,CC(=O)Nc1cc(C2CC2)nn1C1CCS(=O)(=O)C1 +506079,O=C(O)c1n[nH]c(CCNC(=O)C2CCSCC2)c1,284.10634,[M+H]+,20.0,test,O=C(O)c1cc(CCNC(=O)C2CCSCC2)[nH]n1 +506080,O=C(O)c1n[nH]c(CCNC(=O)C2CCSCC2)c1,284.10634,[M+H]+,20.0,test,O=C(O)c1cc(CCNC(=O)C2CCSCC2)[nH]n1 +506081,O=C(O)c1n[nH]c(CCNC(=O)C2CCSCC2)c1,284.10634,[M+H]+,60.0,test,O=C(O)c1cc(CCNC(=O)C2CCSCC2)[nH]n1 +506082,O=C(O)c1n[nH]c(CCNC(=O)C2CCSCC2)c1,284.10634,[M+H]+,30.0,test,O=C(O)c1cc(CCNC(=O)C2CCSCC2)[nH]n1 +506083,O=C(O)c1n[nH]c(CCNC(=O)C2CCSCC2)c1,284.10634,[M+H]+,20.0,test,O=C(O)c1cc(CCNC(=O)C2CCSCC2)[nH]n1 +506084,CC(C)c1c(S(C)(=O)=O)cc(C(=O)N=C(N)N)cc1,282.09179,[M-H]-,20.0,test,CC(C)c1ccc(C(=O)N=C(N)N)cc1S(C)(=O)=O +506085,CC(C)c1c(S(C)(=O)=O)cc(C(=O)N=C(N)N)cc1,282.09179,[M-H]-,20.0,test,CC(C)c1ccc(C(=O)N=C(N)N)cc1S(C)(=O)=O +506086,CC(C)c1c(S(C)(=O)=O)cc(C(=O)N=C(N)N)cc1,282.09179,[M-H]-,60.0,test,CC(C)c1ccc(C(=O)N=C(N)N)cc1S(C)(=O)=O +506087,CC(C)c1c(S(C)(=O)=O)cc(C(=O)N=C(N)N)cc1,282.09179,[M-H]-,30.0,test,CC(C)c1ccc(C(=O)N=C(N)N)cc1S(C)(=O)=O +506088,CC(C)c1c(S(C)(=O)=O)cc(C(=O)N=C(N)N)cc1,282.09179,[M-H]-,20.0,test,CC(C)c1ccc(C(=O)N=C(N)N)cc1S(C)(=O)=O +506089,CC(C)c1c(S(C)(=O)=O)cc(C(=O)N=C(N)N)cc1,318.06846,[M+Cl]-,20.0,test,CC(C)c1ccc(C(=O)N=C(N)N)cc1S(C)(=O)=O +506090,CC(C)c1c(S(C)(=O)=O)cc(C(=O)N=C(N)N)cc1,318.06846,[M+Cl]-,20.0,test,CC(C)c1ccc(C(=O)N=C(N)N)cc1S(C)(=O)=O +506091,CC(C)c1c(S(C)(=O)=O)cc(C(=O)N=C(N)N)cc1,318.06846,[M+Cl]-,60.0,test,CC(C)c1ccc(C(=O)N=C(N)N)cc1S(C)(=O)=O +506092,CC(C)c1c(S(C)(=O)=O)cc(C(=O)N=C(N)N)cc1,318.06846,[M+Cl]-,15.0,test,CC(C)c1ccc(C(=O)N=C(N)N)cc1S(C)(=O)=O +506093,CC(C)c1c(S(C)(=O)=O)cc(C(=O)N=C(N)N)cc1,318.06846,[M+Cl]-,20.0,test,CC(C)c1ccc(C(=O)N=C(N)N)cc1S(C)(=O)=O +506094,CC(C)c1c(S(C)(=O)=O)cc(C(=O)N=C(N)N)cc1,328.09726,[M+FA]-,20.0,test,CC(C)c1ccc(C(=O)N=C(N)N)cc1S(C)(=O)=O +506095,CC(C)c1c(S(C)(=O)=O)cc(C(=O)N=C(N)N)cc1,328.09726,[M+FA]-,20.0,test,CC(C)c1ccc(C(=O)N=C(N)N)cc1S(C)(=O)=O +506096,CC(C)c1c(S(C)(=O)=O)cc(C(=O)N=C(N)N)cc1,328.09726,[M+FA]-,60.0,test,CC(C)c1ccc(C(=O)N=C(N)N)cc1S(C)(=O)=O +506097,CC(C)c1c(S(C)(=O)=O)cc(C(=O)N=C(N)N)cc1,328.09726,[M+FA]-,15.0,test,CC(C)c1ccc(C(=O)N=C(N)N)cc1S(C)(=O)=O +506098,CC(C)c1c(S(C)(=O)=O)cc(C(=O)N=C(N)N)cc1,328.09726,[M+FA]-,20.0,test,CC(C)c1ccc(C(=O)N=C(N)N)cc1S(C)(=O)=O +506099,CC(C)c1c(S(C)(=O)=O)cc(C(=O)N=C(N)N)cc1,284.10634,[M+H]+,20.0,test,CC(C)c1ccc(C(=O)N=C(N)N)cc1S(C)(=O)=O +506100,CC(C)c1c(S(C)(=O)=O)cc(C(=O)N=C(N)N)cc1,284.10634,[M+H]+,20.0,test,CC(C)c1ccc(C(=O)N=C(N)N)cc1S(C)(=O)=O +506101,CC(C)c1c(S(C)(=O)=O)cc(C(=O)N=C(N)N)cc1,284.10634,[M+H]+,60.0,test,CC(C)c1ccc(C(=O)N=C(N)N)cc1S(C)(=O)=O +506102,CC(C)c1c(S(C)(=O)=O)cc(C(=O)N=C(N)N)cc1,284.10634,[M+H]+,30.0,test,CC(C)c1ccc(C(=O)N=C(N)N)cc1S(C)(=O)=O +506103,CC(C)c1c(S(C)(=O)=O)cc(C(=O)N=C(N)N)cc1,284.10634,[M+H]+,20.0,test,CC(C)c1ccc(C(=O)N=C(N)N)cc1S(C)(=O)=O +506104,CC(C)c1c(S(C)(=O)=O)cc(C(=O)N=C(N)N)cc1,284.10634,[M+H]+,60.0,test,CC(C)c1ccc(C(=O)N=C(N)N)cc1S(C)(=O)=O +506105,CC(C)c1c(S(C)(=O)=O)cc(C(=O)N=C(N)N)cc1,284.10634,[M+H]+,30.0,test,CC(C)c1ccc(C(=O)N=C(N)N)cc1S(C)(=O)=O +506106,CC(C)c1c(S(C)(=O)=O)cc(C(=O)N=C(N)N)cc1,284.10634,[M+H]+,20.0,test,CC(C)c1ccc(C(=O)N=C(N)N)cc1S(C)(=O)=O +506107,NS(=O)(=O)c1ccc(NC(=S)NCC2CCCO2)cc1,314.06386,[M-H]-,20.0,test,NS(=O)(=O)c1ccc(NC(=S)NCC2CCCO2)cc1 +506108,NS(=O)(=O)c1ccc(NC(=S)NCC2CCCO2)cc1,314.06386,[M-H]-,20.0,test,NS(=O)(=O)c1ccc(NC(=S)NCC2CCCO2)cc1 +506109,NS(=O)(=O)c1ccc(NC(=S)NCC2CCCO2)cc1,314.06386,[M-H]-,60.0,test,NS(=O)(=O)c1ccc(NC(=S)NCC2CCCO2)cc1 +506110,NS(=O)(=O)c1ccc(NC(=S)NCC2CCCO2)cc1,314.06386,[M-H]-,30.0,test,NS(=O)(=O)c1ccc(NC(=S)NCC2CCCO2)cc1 +506111,NS(=O)(=O)c1ccc(NC(=S)NCC2CCCO2)cc1,314.06386,[M-H]-,20.0,test,NS(=O)(=O)c1ccc(NC(=S)NCC2CCCO2)cc1 +506112,NS(=O)(=O)c1ccc(NC(=S)NCC2CCCO2)cc1,314.06386,[M-H]-,20.0,test,NS(=O)(=O)c1ccc(NC(=S)NCC2CCCO2)cc1 +506113,NS(=O)(=O)c1ccc(NC(=S)NCC2CCCO2)cc1,314.06386,[M-H]-,30.0,test,NS(=O)(=O)c1ccc(NC(=S)NCC2CCCO2)cc1 +506114,NS(=O)(=O)c1ccc(NC(=S)NCC2CCCO2)cc1,314.06386,[M-H]-,60.0,test,NS(=O)(=O)c1ccc(NC(=S)NCC2CCCO2)cc1 +506115,NS(=O)(=O)c1ccc(NC(=S)NCC2CCCO2)cc1,350.04053,[M+Cl]-,20.0,test,NS(=O)(=O)c1ccc(NC(=S)NCC2CCCO2)cc1 +506116,NS(=O)(=O)c1ccc(NC(=S)NCC2CCCO2)cc1,350.04053,[M+Cl]-,20.0,test,NS(=O)(=O)c1ccc(NC(=S)NCC2CCCO2)cc1 +506117,NS(=O)(=O)c1ccc(NC(=S)NCC2CCCO2)cc1,350.04053,[M+Cl]-,60.0,test,NS(=O)(=O)c1ccc(NC(=S)NCC2CCCO2)cc1 +506118,NS(=O)(=O)c1ccc(NC(=S)NCC2CCCO2)cc1,350.04053,[M+Cl]-,15.0,test,NS(=O)(=O)c1ccc(NC(=S)NCC2CCCO2)cc1 +506119,NS(=O)(=O)c1ccc(NC(=S)NCC2CCCO2)cc1,350.04053,[M+Cl]-,20.0,test,NS(=O)(=O)c1ccc(NC(=S)NCC2CCCO2)cc1 +506120,NS(=O)(=O)c1ccc(NC(=S)NCC2CCCO2)cc1,316.07841,[M+H]+,20.0,test,NS(=O)(=O)c1ccc(NC(=S)NCC2CCCO2)cc1 +506121,NS(=O)(=O)c1ccc(NC(=S)NCC2CCCO2)cc1,316.07841,[M+H]+,20.0,test,NS(=O)(=O)c1ccc(NC(=S)NCC2CCCO2)cc1 +506122,NS(=O)(=O)c1ccc(NC(=S)NCC2CCCO2)cc1,316.07841,[M+H]+,60.0,test,NS(=O)(=O)c1ccc(NC(=S)NCC2CCCO2)cc1 +506123,NS(=O)(=O)c1ccc(NC(=S)NCC2CCCO2)cc1,316.07841,[M+H]+,30.0,test,NS(=O)(=O)c1ccc(NC(=S)NCC2CCCO2)cc1 +506124,NS(=O)(=O)c1ccc(NC(=S)NCC2CCCO2)cc1,316.07841,[M+H]+,20.0,test,NS(=O)(=O)c1ccc(NC(=S)NCC2CCCO2)cc1 +506125,CC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1ccc(N)nc1=O,282.10955,[M-H]-,20.0,test,CC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1ccc(N)nc1=O +506126,CC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1ccc(N)nc1=O,282.10955,[M-H]-,20.0,test,CC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1ccc(N)nc1=O +506127,CC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1ccc(N)nc1=O,282.10955,[M-H]-,60.0,test,CC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1ccc(N)nc1=O +506128,CC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1ccc(N)nc1=O,282.10955,[M-H]-,30.0,test,CC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1ccc(N)nc1=O +506129,CC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1ccc(N)nc1=O,282.10955,[M-H]-,20.0,test,CC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1ccc(N)nc1=O +506130,CC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1ccc(N)nc1=O,284.1241,[M+H]+,20.0,test,CC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1ccc(N)nc1=O +506131,CC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1ccc(N)nc1=O,284.1241,[M+H]+,20.0,test,CC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1ccc(N)nc1=O +506132,CC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1ccc(N)nc1=O,284.1241,[M+H]+,60.0,test,CC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1ccc(N)nc1=O +506133,CC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1ccc(N)nc1=O,284.1241,[M+H]+,15.0,test,CC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1ccc(N)nc1=O +506134,CC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1ccc(N)nc1=O,284.1241,[M+H]+,20.0,test,CC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1ccc(N)nc1=O +506135,CCC(C)(C)N=C(NC#N)Nc1cnccc1,230.14112,[M-H]-,20.0,test,CCC(C)(C)N=C(NC#N)Nc1cccnc1 +506136,CCC(C)(C)N=C(NC#N)Nc1cnccc1,230.14112,[M-H]-,20.0,test,CCC(C)(C)N=C(NC#N)Nc1cccnc1 +506137,CCC(C)(C)N=C(NC#N)Nc1cnccc1,230.14112,[M-H]-,60.0,test,CCC(C)(C)N=C(NC#N)Nc1cccnc1 +506138,CCC(C)(C)N=C(NC#N)Nc1cnccc1,230.14112,[M-H]-,30.0,test,CCC(C)(C)N=C(NC#N)Nc1cccnc1 +506139,CCC(C)(C)N=C(NC#N)Nc1cnccc1,230.14112,[M-H]-,20.0,test,CCC(C)(C)N=C(NC#N)Nc1cccnc1 +506140,CCC(C)(C)N=C(NC#N)Nc1cnccc1,266.1178,[M+Cl]-,20.0,test,CCC(C)(C)N=C(NC#N)Nc1cccnc1 +506141,CCC(C)(C)N=C(NC#N)Nc1cnccc1,266.1178,[M+Cl]-,20.0,test,CCC(C)(C)N=C(NC#N)Nc1cccnc1 +506142,CCC(C)(C)N=C(NC#N)Nc1cnccc1,266.1178,[M+Cl]-,15.0,test,CCC(C)(C)N=C(NC#N)Nc1cccnc1 +506143,CCC(C)(C)N=C(NC#N)Nc1cnccc1,266.1178,[M+Cl]-,60.0,test,CCC(C)(C)N=C(NC#N)Nc1cccnc1 +506144,CCC(C)(C)N=C(NC#N)Nc1cnccc1,266.1178,[M+Cl]-,20.0,test,CCC(C)(C)N=C(NC#N)Nc1cccnc1 +506145,CCC(C)(C)N=C(NC#N)Nc1cnccc1,232.15567,[M+H]+,20.0,test,CCC(C)(C)N=C(NC#N)Nc1cccnc1 +506146,CCC(C)(C)N=C(NC#N)Nc1cnccc1,232.15567,[M+H]+,20.0,test,CCC(C)(C)N=C(NC#N)Nc1cccnc1 +506147,CCC(C)(C)N=C(NC#N)Nc1cnccc1,232.15567,[M+H]+,60.0,test,CCC(C)(C)N=C(NC#N)Nc1cccnc1 +506148,CCC(C)(C)N=C(NC#N)Nc1cnccc1,232.15567,[M+H]+,30.0,test,CCC(C)(C)N=C(NC#N)Nc1cccnc1 +506149,CCC(C)(C)N=C(NC#N)Nc1cnccc1,232.15567,[M+H]+,20.0,test,CCC(C)(C)N=C(NC#N)Nc1cccnc1 +506150,C[C@@H]1CNCCN1C(=O)Cn1cnc2c(N)ncnc21,276.15673,[M+H]+,20.0,test,C[C@@H]1CNCCN1C(=O)Cn1cnc2c(N)ncnc21 +506151,C[C@@H]1CNCCN1C(=O)Cn1cnc2c(N)ncnc21,276.15673,[M+H]+,20.0,test,C[C@@H]1CNCCN1C(=O)Cn1cnc2c(N)ncnc21 +506152,C[C@@H]1CNCCN1C(=O)Cn1cnc2c(N)ncnc21,276.15673,[M+H]+,60.0,test,C[C@@H]1CNCCN1C(=O)Cn1cnc2c(N)ncnc21 +506153,C[C@@H]1CNCCN1C(=O)Cn1cnc2c(N)ncnc21,276.15673,[M+H]+,20.0,test,C[C@@H]1CNCCN1C(=O)Cn1cnc2c(N)ncnc21 +506154,C[C@@H]1CNCCN1C(=O)Cn1cnc2c(N)ncnc21,276.15673,[M+H]+,45.0,test,C[C@@H]1CNCCN1C(=O)Cn1cnc2c(N)ncnc21 +506155,C[C@@H]1CNCCN1C(=O)Cn1cnc2c(N)ncnc21,276.15673,[M+H]+,60.0,test,C[C@@H]1CNCCN1C(=O)Cn1cnc2c(N)ncnc21 +506156,C[C@@H]1CNCCN1C(=O)Cn1cnc2c(N)ncnc21,276.15673,[M+H]+,20.0,test,C[C@@H]1CNCCN1C(=O)Cn1cnc2c(N)ncnc21 +506157,C[C@@H]1CNCCN1C(=O)Cn1cnc2c(N)ncnc21,276.15673,[M+H]+,45.0,test,C[C@@H]1CNCCN1C(=O)Cn1cnc2c(N)ncnc21 +506158,CCc1cc(S(=O)(=O)N=S2(=O)CCCC2)ccc1,288.07226,[M+H]+,20.0,test,CCc1cccc(S(=O)(=O)N=S2(=O)CCCC2)c1 +506159,CCc1cc(S(=O)(=O)N=S2(=O)CCCC2)ccc1,288.07226,[M+H]+,20.0,test,CCc1cccc(S(=O)(=O)N=S2(=O)CCCC2)c1 +506160,CCc1cc(S(=O)(=O)N=S2(=O)CCCC2)ccc1,288.07226,[M+H]+,60.0,test,CCc1cccc(S(=O)(=O)N=S2(=O)CCCC2)c1 +506161,CCc1cc(S(=O)(=O)N=S2(=O)CCCC2)ccc1,288.07226,[M+H]+,30.0,test,CCc1cccc(S(=O)(=O)N=S2(=O)CCCC2)c1 +506162,CCc1cc(S(=O)(=O)N=S2(=O)CCCC2)ccc1,288.07226,[M+H]+,20.0,test,CCc1cccc(S(=O)(=O)N=S2(=O)CCCC2)c1 +506163,O=C(O)C1CC=CCC1C(=O)N1CCOCC1,222.11247,[M+H-H2O]+,20.0,test,O=C(O)C1CC=CCC1C(=O)N1CCOCC1 +506164,O=C(O)C1CC=CCC1C(=O)N1CCOCC1,222.11247,[M+H-H2O]+,20.0,test,O=C(O)C1CC=CCC1C(=O)N1CCOCC1 +506165,O=C(O)C1CC=CCC1C(=O)N1CCOCC1,222.11247,[M+H-H2O]+,60.0,test,O=C(O)C1CC=CCC1C(=O)N1CCOCC1 +506166,O=C(O)C1CC=CCC1C(=O)N1CCOCC1,222.11247,[M+H-H2O]+,30.0,test,O=C(O)C1CC=CCC1C(=O)N1CCOCC1 +506167,O=C(O)C1CC=CCC1C(=O)N1CCOCC1,222.11247,[M+H-H2O]+,20.0,test,O=C(O)C1CC=CCC1C(=O)N1CCOCC1 +506168,O=C(O)C1CC=CCC1C(=O)N1CCOCC1,240.12303,[M+H]+,20.0,test,O=C(O)C1CC=CCC1C(=O)N1CCOCC1 +506169,O=C(O)C1CC=CCC1C(=O)N1CCOCC1,240.12303,[M+H]+,20.0,test,O=C(O)C1CC=CCC1C(=O)N1CCOCC1 +506170,O=C(O)C1CC=CCC1C(=O)N1CCOCC1,240.12303,[M+H]+,60.0,test,O=C(O)C1CC=CCC1C(=O)N1CCOCC1 +506171,O=C(O)C1CC=CCC1C(=O)N1CCOCC1,240.12303,[M+H]+,15.0,test,O=C(O)C1CC=CCC1C(=O)N1CCOCC1 +506172,O=C(O)C1CC=CCC1C(=O)N1CCOCC1,240.12303,[M+H]+,20.0,test,O=C(O)C1CC=CCC1C(=O)N1CCOCC1 +506173,CCOC(=O)[C@@](C)(N)Cc1cc(O)c(O)cc1,238.10848,[M-H]-,20.0,test,CCOC(=O)[C@@](C)(N)Cc1ccc(O)c(O)c1 +506174,CCOC(=O)[C@@](C)(N)Cc1cc(O)c(O)cc1,238.10848,[M-H]-,20.0,test,CCOC(=O)[C@@](C)(N)Cc1ccc(O)c(O)c1 +506175,CCOC(=O)[C@@](C)(N)Cc1cc(O)c(O)cc1,238.10848,[M-H]-,60.0,test,CCOC(=O)[C@@](C)(N)Cc1ccc(O)c(O)c1 +506176,CCOC(=O)[C@@](C)(N)Cc1cc(O)c(O)cc1,238.10848,[M-H]-,30.0,test,CCOC(=O)[C@@](C)(N)Cc1ccc(O)c(O)c1 +506177,CCOC(=O)[C@@](C)(N)Cc1cc(O)c(O)cc1,238.10848,[M-H]-,20.0,test,CCOC(=O)[C@@](C)(N)Cc1ccc(O)c(O)c1 +506178,CCOC(=O)[C@@](C)(N)Cc1cc(O)c(O)cc1,240.12303,[M+H]+,20.0,test,CCOC(=O)[C@@](C)(N)Cc1ccc(O)c(O)c1 +506179,CCOC(=O)[C@@](C)(N)Cc1cc(O)c(O)cc1,240.12303,[M+H]+,20.0,test,CCOC(=O)[C@@](C)(N)Cc1ccc(O)c(O)c1 +506180,CCOC(=O)[C@@](C)(N)Cc1cc(O)c(O)cc1,240.12303,[M+H]+,60.0,test,CCOC(=O)[C@@](C)(N)Cc1ccc(O)c(O)c1 +506181,CCOC(=O)[C@@](C)(N)Cc1cc(O)c(O)cc1,240.12303,[M+H]+,15.0,test,CCOC(=O)[C@@](C)(N)Cc1ccc(O)c(O)c1 +506182,CCOC(=O)[C@@](C)(N)Cc1cc(O)c(O)cc1,240.12303,[M+H]+,20.0,test,CCOC(=O)[C@@](C)(N)Cc1ccc(O)c(O)c1 +506183,CCOC(=O)[C@@](C)(N)Cc1cc(O)c(O)cc1,240.12303,[M+H]+,60.0,test,CCOC(=O)[C@@](C)(N)Cc1ccc(O)c(O)c1 +506184,CCOC(=O)[C@@](C)(N)Cc1cc(O)c(O)cc1,240.12303,[M+H]+,15.0,test,CCOC(=O)[C@@](C)(N)Cc1ccc(O)c(O)c1 +506185,CCOC(=O)[C@@](C)(N)Cc1cc(O)c(O)cc1,240.12303,[M+H]+,20.0,test,CCOC(=O)[C@@](C)(N)Cc1ccc(O)c(O)c1 +506186,COc1cc(=O)oc(C(NC(C)=O)C(C)C)c1,284.11396,[M+FA]-,20.0,test,COc1cc(C(NC(C)=O)C(C)C)oc(=O)c1 +506187,COc1cc(=O)oc(C(NC(C)=O)C(C)C)c1,284.11396,[M+FA]-,20.0,test,COc1cc(C(NC(C)=O)C(C)C)oc(=O)c1 +506188,COc1cc(=O)oc(C(NC(C)=O)C(C)C)c1,284.11396,[M+FA]-,60.0,test,COc1cc(C(NC(C)=O)C(C)C)oc(=O)c1 +506189,COc1cc(=O)oc(C(NC(C)=O)C(C)C)c1,284.11396,[M+FA]-,15.0,test,COc1cc(C(NC(C)=O)C(C)C)oc(=O)c1 +506190,COc1cc(=O)oc(C(NC(C)=O)C(C)C)c1,284.11396,[M+FA]-,20.0,test,COc1cc(C(NC(C)=O)C(C)C)oc(=O)c1 +506191,COc1cc(=O)oc(C(NC(C)=O)C(C)C)c1,240.12303,[M+H]+,20.0,test,COc1cc(C(NC(C)=O)C(C)C)oc(=O)c1 +506192,COc1cc(=O)oc(C(NC(C)=O)C(C)C)c1,240.12303,[M+H]+,20.0,test,COc1cc(C(NC(C)=O)C(C)C)oc(=O)c1 +506193,COc1cc(=O)oc(C(NC(C)=O)C(C)C)c1,240.12303,[M+H]+,60.0,test,COc1cc(C(NC(C)=O)C(C)C)oc(=O)c1 +506194,COc1cc(=O)oc(C(NC(C)=O)C(C)C)c1,240.12303,[M+H]+,15.0,test,COc1cc(C(NC(C)=O)C(C)C)oc(=O)c1 +506195,COc1cc(=O)oc(C(NC(C)=O)C(C)C)c1,240.12303,[M+H]+,20.0,test,COc1cc(C(NC(C)=O)C(C)C)oc(=O)c1 +506196,COc1cc(=O)oc(C(NC(C)=O)C(C)C)c1,240.12303,[M+H]+,60.0,test,COc1cc(C(NC(C)=O)C(C)C)oc(=O)c1 +506197,COc1cc(=O)oc(C(NC(C)=O)C(C)C)c1,240.12303,[M+H]+,15.0,test,COc1cc(C(NC(C)=O)C(C)C)oc(=O)c1 +506198,COc1cc(=O)oc(C(NC(C)=O)C(C)C)c1,240.12303,[M+H]+,20.0,test,COc1cc(C(NC(C)=O)C(C)C)oc(=O)c1 +506199,COc1cc(=O)oc(C(NC(C)=O)C(C)C)c1,257.14958,[M+NH4]+,20.0,test,COc1cc(C(NC(C)=O)C(C)C)oc(=O)c1 +506200,COc1cc(=O)oc(C(NC(C)=O)C(C)C)c1,257.14958,[M+NH4]+,20.0,test,COc1cc(C(NC(C)=O)C(C)C)oc(=O)c1 +506201,COc1cc(=O)oc(C(NC(C)=O)C(C)C)c1,257.14958,[M+NH4]+,60.0,test,COc1cc(C(NC(C)=O)C(C)C)oc(=O)c1 +506202,COc1cc(=O)oc(C(NC(C)=O)C(C)C)c1,257.14958,[M+NH4]+,15.0,test,COc1cc(C(NC(C)=O)C(C)C)oc(=O)c1 +506203,COc1cc(=O)oc(C(NC(C)=O)C(C)C)c1,257.14958,[M+NH4]+,20.0,test,COc1cc(C(NC(C)=O)C(C)C)oc(=O)c1 +506204,COc1cc(=O)oc(C(NC(C)=O)C(C)C)c1,262.10498,[M+Na]+,20.0,test,COc1cc(C(NC(C)=O)C(C)C)oc(=O)c1 +506205,COc1cc(=O)oc(C(NC(C)=O)C(C)C)c1,262.10498,[M+Na]+,30.0,test,COc1cc(C(NC(C)=O)C(C)C)oc(=O)c1 +506206,COc1cc(=O)oc(C(NC(C)=O)C(C)C)c1,262.10498,[M+Na]+,20.0,test,COc1cc(C(NC(C)=O)C(C)C)oc(=O)c1 +506207,Cc1cc2c(OC(C(O)CC(C)C)O2)c(=O)[nH]1,240.12303,[M+H]+,20.0,test,Cc1cc2c(c(=O)[nH]1)OC(C(O)CC(C)C)O2 +506208,Cc1cc2c(OC(C(O)CC(C)C)O2)c(=O)[nH]1,240.12303,[M+H]+,20.0,test,Cc1cc2c(c(=O)[nH]1)OC(C(O)CC(C)C)O2 +506209,Cc1cc2c(OC(C(O)CC(C)C)O2)c(=O)[nH]1,240.12303,[M+H]+,60.0,test,Cc1cc2c(c(=O)[nH]1)OC(C(O)CC(C)C)O2 +506210,Cc1cc2c(OC(C(O)CC(C)C)O2)c(=O)[nH]1,240.12303,[M+H]+,30.0,test,Cc1cc2c(c(=O)[nH]1)OC(C(O)CC(C)C)O2 +506211,Cc1cc2c(OC(C(O)CC(C)C)O2)c(=O)[nH]1,240.12303,[M+H]+,20.0,test,Cc1cc2c(c(=O)[nH]1)OC(C(O)CC(C)C)O2 +506212,CCCCNS(=O)(=O)c1ccc(Br)c(OCC)c1,334.0118,[M-H]-,20.0,test,CCCCNS(=O)(=O)c1ccc(Br)c(OCC)c1 +506213,CCCCNS(=O)(=O)c1ccc(Br)c(OCC)c1,334.0118,[M-H]-,30.0,test,CCCCNS(=O)(=O)c1ccc(Br)c(OCC)c1 +506214,CCCCNS(=O)(=O)c1ccc(Br)c(OCC)c1,334.0118,[M-H]-,20.0,test,CCCCNS(=O)(=O)c1ccc(Br)c(OCC)c1 +506215,CCCCc1cc(C)c(N=CNO)cc1,207.14919,[M+H]+,45.0,test,CCCCc1ccc(N=CNO)c(C)c1 +506216,CCCCc1cc(C)c(N=CNO)cc1,207.14919,[M+H]+,45.0,test,CCCCc1ccc(N=CNO)c(C)c1 +506217,CCCCc1cc(C)c(N=CNO)cc1,207.14919,[M+H]+,30.0,test,CCCCc1ccc(N=CNO)c(C)c1 +506218,CCCCc1cc(C)c(N=CNO)cc1,207.14919,[M+H]+,20.0,test,CCCCc1ccc(N=CNO)c(C)c1 +506219,CCCCc1cc(C)c(N=CNO)cc1,207.14919,[M+H]+,60.0,test,CCCCc1ccc(N=CNO)c(C)c1 +506220,CCCCc1cc(C)c(N=CNO)cc1,207.14919,[M+H]+,45.0,test,CCCCc1ccc(N=CNO)c(C)c1 +506221,CCCCc1cc(C)c(N=CNO)cc1,207.14919,[M+H]+,20.0,test,CCCCc1ccc(N=CNO)c(C)c1 +506222,CCCCc1cc(C)c(N=CNO)cc1,207.14919,[M+H]+,60.0,test,CCCCc1ccc(N=CNO)c(C)c1 +506223,COCCCNC(=O)c1nc(NC(C)C)ncc1Br,331.07641,[M+H]+,20.0,test,COCCCNC(=O)c1nc(NC(C)C)ncc1Br +506224,COCCCNC(=O)c1nc(NC(C)C)ncc1Br,331.07641,[M+H]+,20.0,test,COCCCNC(=O)c1nc(NC(C)C)ncc1Br +506225,COCCCNC(=O)c1nc(NC(C)C)ncc1Br,331.07641,[M+H]+,60.0,test,COCCCNC(=O)c1nc(NC(C)C)ncc1Br +506226,COCCCNC(=O)c1nc(NC(C)C)ncc1Br,331.07641,[M+H]+,30.0,test,COCCCNC(=O)c1nc(NC(C)C)ncc1Br +506227,COCCCNC(=O)c1nc(NC(C)C)ncc1Br,331.07641,[M+H]+,20.0,test,COCCCNC(=O)c1nc(NC(C)C)ncc1Br +506228,COCCCNC(=O)c1nc(NC(C)C)ncc1Br,331.07641,[M+H]+,60.0,test,COCCCNC(=O)c1nc(NC(C)C)ncc1Br +506229,COCCCNC(=O)c1nc(NC(C)C)ncc1Br,331.07641,[M+H]+,30.0,test,COCCCNC(=O)c1nc(NC(C)C)ncc1Br +506230,COCCCNC(=O)c1nc(NC(C)C)ncc1Br,331.07641,[M+H]+,20.0,test,COCCCNC(=O)c1nc(NC(C)C)ncc1Br +506231,CC(C)(C)OC(=O)NCCCNc1ncc(Br)cn1,331.07641,[M+H]+,20.0,test,CC(C)(C)OC(=O)NCCCNc1ncc(Br)cn1 +506232,CC(C)(C)OC(=O)NCCCNc1ncc(Br)cn1,331.07641,[M+H]+,20.0,test,CC(C)(C)OC(=O)NCCCNc1ncc(Br)cn1 +506233,CC(C)(C)OC(=O)NCCCNc1ncc(Br)cn1,331.07641,[M+H]+,60.0,test,CC(C)(C)OC(=O)NCCCNc1ncc(Br)cn1 +506234,CC(C)(C)OC(=O)NCCCNc1ncc(Br)cn1,331.07641,[M+H]+,15.0,test,CC(C)(C)OC(=O)NCCCNc1ncc(Br)cn1 +506235,CC(C)(C)OC(=O)NCCCNc1ncc(Br)cn1,331.07641,[M+H]+,20.0,test,CC(C)(C)OC(=O)NCCCNc1ncc(Br)cn1 +506236,CC(C)n1cc(S(=O)(=O)NC2CCC(F)(F)CC2)cn1,306.10933,[M-H]-,20.0,test,CC(C)n1cc(S(=O)(=O)NC2CCC(F)(F)CC2)cn1 +506237,CC(C)n1cc(S(=O)(=O)NC2CCC(F)(F)CC2)cn1,306.10933,[M-H]-,20.0,test,CC(C)n1cc(S(=O)(=O)NC2CCC(F)(F)CC2)cn1 +506238,CC(C)n1cc(S(=O)(=O)NC2CCC(F)(F)CC2)cn1,306.10933,[M-H]-,60.0,test,CC(C)n1cc(S(=O)(=O)NC2CCC(F)(F)CC2)cn1 +506239,CC(C)n1cc(S(=O)(=O)NC2CCC(F)(F)CC2)cn1,306.10933,[M-H]-,20.0,test,CC(C)n1cc(S(=O)(=O)NC2CCC(F)(F)CC2)cn1 +506240,CC(C)n1cc(S(=O)(=O)NC2CCC(F)(F)CC2)cn1,306.10933,[M-H]-,45.0,test,CC(C)n1cc(S(=O)(=O)NC2CCC(F)(F)CC2)cn1 +506241,CC(C)n1cc(S(=O)(=O)NC2CCC(F)(F)CC2)cn1,306.10933,[M-H]-,60.0,test,CC(C)n1cc(S(=O)(=O)NC2CCC(F)(F)CC2)cn1 +506242,CC(C)n1cc(S(=O)(=O)NC2CCC(F)(F)CC2)cn1,306.10933,[M-H]-,20.0,test,CC(C)n1cc(S(=O)(=O)NC2CCC(F)(F)CC2)cn1 +506243,CC(C)n1cc(S(=O)(=O)NC2CCC(F)(F)CC2)cn1,306.10933,[M-H]-,45.0,test,CC(C)n1cc(S(=O)(=O)NC2CCC(F)(F)CC2)cn1 +506244,CC(C)n1cc(S(=O)(=O)NC2CCC(F)(F)CC2)cn1,342.08601,[M+Cl]-,20.0,test,CC(C)n1cc(S(=O)(=O)NC2CCC(F)(F)CC2)cn1 +506245,CC(C)n1cc(S(=O)(=O)NC2CCC(F)(F)CC2)cn1,342.08601,[M+Cl]-,20.0,test,CC(C)n1cc(S(=O)(=O)NC2CCC(F)(F)CC2)cn1 +506246,CC(C)n1cc(S(=O)(=O)NC2CCC(F)(F)CC2)cn1,342.08601,[M+Cl]-,60.0,test,CC(C)n1cc(S(=O)(=O)NC2CCC(F)(F)CC2)cn1 +506247,CC(C)n1cc(S(=O)(=O)NC2CCC(F)(F)CC2)cn1,342.08601,[M+Cl]-,15.0,test,CC(C)n1cc(S(=O)(=O)NC2CCC(F)(F)CC2)cn1 +506248,CC(C)n1cc(S(=O)(=O)NC2CCC(F)(F)CC2)cn1,342.08601,[M+Cl]-,20.0,test,CC(C)n1cc(S(=O)(=O)NC2CCC(F)(F)CC2)cn1 +506249,CC(C)n1cc(S(=O)(=O)NC2CCC(F)(F)CC2)cn1,352.11481,[M+FA]-,20.0,test,CC(C)n1cc(S(=O)(=O)NC2CCC(F)(F)CC2)cn1 +506250,CC(C)n1cc(S(=O)(=O)NC2CCC(F)(F)CC2)cn1,352.11481,[M+FA]-,20.0,test,CC(C)n1cc(S(=O)(=O)NC2CCC(F)(F)CC2)cn1 +506251,CC(C)n1cc(S(=O)(=O)NC2CCC(F)(F)CC2)cn1,352.11481,[M+FA]-,60.0,test,CC(C)n1cc(S(=O)(=O)NC2CCC(F)(F)CC2)cn1 +506252,CC(C)n1cc(S(=O)(=O)NC2CCC(F)(F)CC2)cn1,352.11481,[M+FA]-,15.0,test,CC(C)n1cc(S(=O)(=O)NC2CCC(F)(F)CC2)cn1 +506253,CC(C)n1cc(S(=O)(=O)NC2CCC(F)(F)CC2)cn1,352.11481,[M+FA]-,20.0,test,CC(C)n1cc(S(=O)(=O)NC2CCC(F)(F)CC2)cn1 +506254,CCOC1(C(=O)N2CC(OC(F)F)C2)CCCC1,264.14058,[M+H]+,20.0,test,CCOC1(C(=O)N2CC(OC(F)F)C2)CCCC1 +506255,CCOC1(C(=O)N2CC(OC(F)F)C2)CCCC1,264.14058,[M+H]+,20.0,test,CCOC1(C(=O)N2CC(OC(F)F)C2)CCCC1 +506256,CCOC1(C(=O)N2CC(OC(F)F)C2)CCCC1,264.14058,[M+H]+,60.0,test,CCOC1(C(=O)N2CC(OC(F)F)C2)CCCC1 +506257,CCOC1(C(=O)N2CC(OC(F)F)C2)CCCC1,264.14058,[M+H]+,15.0,test,CCOC1(C(=O)N2CC(OC(F)F)C2)CCCC1 +506258,CCOC1(C(=O)N2CC(OC(F)F)C2)CCCC1,264.14058,[M+H]+,20.0,test,CCOC1(C(=O)N2CC(OC(F)F)C2)CCCC1 +506259,CCOC1(C(=O)N2CC(OC(F)F)C2)CCCC1,264.14058,[M+H]+,20.0,test,CCOC1(C(=O)N2CC(OC(F)F)C2)CCCC1 +506260,CCOC1(C(=O)N2CC(OC(F)F)C2)CCCC1,264.14058,[M+H]+,20.0,test,CCOC1(C(=O)N2CC(OC(F)F)C2)CCCC1 +506261,CCOC1(C(=O)N2CC(OC(F)F)C2)CCCC1,264.14058,[M+H]+,60.0,test,CCOC1(C(=O)N2CC(OC(F)F)C2)CCCC1 +506262,CCOC1(C(=O)N2CC(OC(F)F)C2)CCCC1,264.14058,[M+H]+,15.0,test,CCOC1(C(=O)N2CC(OC(F)F)C2)CCCC1 +506263,CCOC1(C(=O)N2CC(OC(F)F)C2)CCCC1,264.14058,[M+H]+,20.0,test,CCOC1(C(=O)N2CC(OC(F)F)C2)CCCC1 +506264,CS(=O)(=O)C1(CNC(=O)C2CCCC(F)(F)C2)CC1,294.0981,[M-H]-,20.0,test,CS(=O)(=O)C1(CNC(=O)C2CCCC(F)(F)C2)CC1 +506265,CS(=O)(=O)C1(CNC(=O)C2CCCC(F)(F)C2)CC1,294.0981,[M-H]-,20.0,test,CS(=O)(=O)C1(CNC(=O)C2CCCC(F)(F)C2)CC1 +506266,CS(=O)(=O)C1(CNC(=O)C2CCCC(F)(F)C2)CC1,294.0981,[M-H]-,60.0,test,CS(=O)(=O)C1(CNC(=O)C2CCCC(F)(F)C2)CC1 +506267,CS(=O)(=O)C1(CNC(=O)C2CCCC(F)(F)C2)CC1,294.0981,[M-H]-,30.0,test,CS(=O)(=O)C1(CNC(=O)C2CCCC(F)(F)C2)CC1 +506268,CS(=O)(=O)C1(CNC(=O)C2CCCC(F)(F)C2)CC1,294.0981,[M-H]-,20.0,test,CS(=O)(=O)C1(CNC(=O)C2CCCC(F)(F)C2)CC1 +506269,CS(=O)(=O)C1(CNC(=O)C2CCCC(F)(F)C2)CC1,294.0981,[M-H]-,60.0,test,CS(=O)(=O)C1(CNC(=O)C2CCCC(F)(F)C2)CC1 +506270,CS(=O)(=O)C1(CNC(=O)C2CCCC(F)(F)C2)CC1,294.0981,[M-H]-,30.0,test,CS(=O)(=O)C1(CNC(=O)C2CCCC(F)(F)C2)CC1 +506271,CS(=O)(=O)C1(CNC(=O)C2CCCC(F)(F)C2)CC1,294.0981,[M-H]-,20.0,test,CS(=O)(=O)C1(CNC(=O)C2CCCC(F)(F)C2)CC1 +506272,CS(=O)(=O)C1(CNC(=O)C2CCCC(F)(F)C2)CC1,330.07477,[M+Cl]-,20.0,test,CS(=O)(=O)C1(CNC(=O)C2CCCC(F)(F)C2)CC1 +506273,CS(=O)(=O)C1(CNC(=O)C2CCCC(F)(F)C2)CC1,330.07477,[M+Cl]-,20.0,test,CS(=O)(=O)C1(CNC(=O)C2CCCC(F)(F)C2)CC1 +506274,CS(=O)(=O)C1(CNC(=O)C2CCCC(F)(F)C2)CC1,330.07477,[M+Cl]-,15.0,test,CS(=O)(=O)C1(CNC(=O)C2CCCC(F)(F)C2)CC1 +506275,CS(=O)(=O)C1(CNC(=O)C2CCCC(F)(F)C2)CC1,330.07477,[M+Cl]-,20.0,test,CS(=O)(=O)C1(CNC(=O)C2CCCC(F)(F)C2)CC1 +506276,CS(=O)(=O)C1(CNC(=O)C2CCCC(F)(F)C2)CC1,340.10357,[M+FA]-,15.0,test,CS(=O)(=O)C1(CNC(=O)C2CCCC(F)(F)C2)CC1 +506277,CS(=O)(=O)C1(CNC(=O)C2CCCC(F)(F)C2)CC1,340.10357,[M+FA]-,15.0,test,CS(=O)(=O)C1(CNC(=O)C2CCCC(F)(F)C2)CC1 +506278,CS(=O)(=O)C1(CNC(=O)C2CCCC(F)(F)C2)CC1,340.10357,[M+FA]-,20.0,test,CS(=O)(=O)C1(CNC(=O)C2CCCC(F)(F)C2)CC1 +506279,CS(=O)(=O)C1(CNC(=O)C2CCCC(F)(F)C2)CC1,340.10357,[M+FA]-,60.0,test,CS(=O)(=O)C1(CNC(=O)C2CCCC(F)(F)C2)CC1 +506280,CS(=O)(=O)C1(CNC(=O)C2CCCC(F)(F)C2)CC1,340.10357,[M+FA]-,15.0,test,CS(=O)(=O)C1(CNC(=O)C2CCCC(F)(F)C2)CC1 +506281,CCn1cc(S(=O)(=O)N2CCOC(CC(=O)O)C2)nc1C,316.09727,[M-H]-,20.0,test,CCn1cc(S(=O)(=O)N2CCOC(CC(=O)O)C2)nc1C +506282,CCn1cc(S(=O)(=O)N2CCOC(CC(=O)O)C2)nc1C,316.09727,[M-H]-,20.0,test,CCn1cc(S(=O)(=O)N2CCOC(CC(=O)O)C2)nc1C +506283,CCn1cc(S(=O)(=O)N2CCOC(CC(=O)O)C2)nc1C,316.09727,[M-H]-,60.0,test,CCn1cc(S(=O)(=O)N2CCOC(CC(=O)O)C2)nc1C +506284,CCn1cc(S(=O)(=O)N2CCOC(CC(=O)O)C2)nc1C,316.09727,[M-H]-,30.0,test,CCn1cc(S(=O)(=O)N2CCOC(CC(=O)O)C2)nc1C +506285,CCn1cc(S(=O)(=O)N2CCOC(CC(=O)O)C2)nc1C,316.09727,[M-H]-,20.0,test,CCn1cc(S(=O)(=O)N2CCOC(CC(=O)O)C2)nc1C +506286,CCn1cc(S(=O)(=O)N2CCOC(CC(=O)O)C2)nc1C,318.11182,[M+H]+,20.0,test,CCn1cc(S(=O)(=O)N2CCOC(CC(=O)O)C2)nc1C +506287,CCn1cc(S(=O)(=O)N2CCOC(CC(=O)O)C2)nc1C,318.11182,[M+H]+,20.0,test,CCn1cc(S(=O)(=O)N2CCOC(CC(=O)O)C2)nc1C +506288,CCn1cc(S(=O)(=O)N2CCOC(CC(=O)O)C2)nc1C,318.11182,[M+H]+,60.0,test,CCn1cc(S(=O)(=O)N2CCOC(CC(=O)O)C2)nc1C +506289,CCn1cc(S(=O)(=O)N2CCOC(CC(=O)O)C2)nc1C,318.11182,[M+H]+,30.0,test,CCn1cc(S(=O)(=O)N2CCOC(CC(=O)O)C2)nc1C +506290,CCn1cc(S(=O)(=O)N2CCOC(CC(=O)O)C2)nc1C,318.11182,[M+H]+,20.0,test,CCn1cc(S(=O)(=O)N2CCOC(CC(=O)O)C2)nc1C +506291,CCOC(=O)c1cn(CC)nc1S(=O)(=O)N1CCOCC1,318.11182,[M+H]+,20.0,test,CCOC(=O)c1cn(CC)nc1S(=O)(=O)N1CCOCC1 +506292,CCOC(=O)c1cn(CC)nc1S(=O)(=O)N1CCOCC1,318.11182,[M+H]+,20.0,test,CCOC(=O)c1cn(CC)nc1S(=O)(=O)N1CCOCC1 +506293,CCOC(=O)c1cn(CC)nc1S(=O)(=O)N1CCOCC1,318.11182,[M+H]+,60.0,test,CCOC(=O)c1cn(CC)nc1S(=O)(=O)N1CCOCC1 +506294,CCOC(=O)c1cn(CC)nc1S(=O)(=O)N1CCOCC1,318.11182,[M+H]+,15.0,test,CCOC(=O)c1cn(CC)nc1S(=O)(=O)N1CCOCC1 +506295,CCOC(=O)c1cn(CC)nc1S(=O)(=O)N1CCOCC1,318.11182,[M+H]+,20.0,test,CCOC(=O)c1cn(CC)nc1S(=O)(=O)N1CCOCC1 +506296,CCOC(=O)c1cn(CC)nc1S(=O)(=O)N1CCOCC1,318.11182,[M+H]+,20.0,test,CCOC(=O)c1cn(CC)nc1S(=O)(=O)N1CCOCC1 +506297,CCOC(=O)c1cn(CC)nc1S(=O)(=O)N1CCOCC1,318.11182,[M+H]+,15.0,test,CCOC(=O)c1cn(CC)nc1S(=O)(=O)N1CCOCC1 +506298,CCOC(=O)c1cn(CC)nc1S(=O)(=O)N1CCOCC1,318.11182,[M+H]+,60.0,test,CCOC(=O)c1cn(CC)nc1S(=O)(=O)N1CCOCC1 +506299,CCOC(=O)c1cn(CC)nc1S(=O)(=O)N1CCOCC1,340.09376,[M+Na]+,20.0,test,CCOC(=O)c1cn(CC)nc1S(=O)(=O)N1CCOCC1 +506300,CCOC(=O)c1cn(CC)nc1S(=O)(=O)N1CCOCC1,340.09376,[M+Na]+,20.0,test,CCOC(=O)c1cn(CC)nc1S(=O)(=O)N1CCOCC1 +506301,CC(C)[C@@H](CO)NC(=O)[C@H](C)n1cccc1,225.15975,[M+H]+,20.0,test,CC(C)[C@@H](CO)NC(=O)[C@H](C)n1cccc1 +506302,CC(C)[C@@H](CO)NC(=O)[C@H](C)n1cccc1,225.15975,[M+H]+,20.0,test,CC(C)[C@@H](CO)NC(=O)[C@H](C)n1cccc1 +506303,CC(C)[C@@H](CO)NC(=O)[C@H](C)n1cccc1,225.15975,[M+H]+,60.0,test,CC(C)[C@@H](CO)NC(=O)[C@H](C)n1cccc1 +506304,CC(C)[C@@H](CO)NC(=O)[C@H](C)n1cccc1,225.15975,[M+H]+,30.0,test,CC(C)[C@@H](CO)NC(=O)[C@H](C)n1cccc1 +506305,CC(C)[C@@H](CO)NC(=O)[C@H](C)n1cccc1,225.15975,[M+H]+,20.0,test,CC(C)[C@@H](CO)NC(=O)[C@H](C)n1cccc1 +506306,O=C(O)C1CCCN1C(=O)NC1CCCCC1,239.14012,[M-H]-,20.0,test,O=C(O)C1CCCN1C(=O)NC1CCCCC1 +506307,O=C(O)C1CCCN1C(=O)NC1CCCCC1,239.14012,[M-H]-,20.0,test,O=C(O)C1CCCN1C(=O)NC1CCCCC1 +506308,O=C(O)C1CCCN1C(=O)NC1CCCCC1,239.14012,[M-H]-,60.0,test,O=C(O)C1CCCN1C(=O)NC1CCCCC1 +506309,O=C(O)C1CCCN1C(=O)NC1CCCCC1,239.14012,[M-H]-,15.0,test,O=C(O)C1CCCN1C(=O)NC1CCCCC1 +506310,O=C(O)C1CCCN1C(=O)NC1CCCCC1,239.14012,[M-H]-,20.0,test,O=C(O)C1CCCN1C(=O)NC1CCCCC1 +506311,O=C(O)C1CCCN1C(=O)NC1CCCCC1,239.14012,[M-H]-,60.0,test,O=C(O)C1CCCN1C(=O)NC1CCCCC1 +506312,O=C(O)C1CCCN1C(=O)NC1CCCCC1,239.14012,[M-H]-,15.0,test,O=C(O)C1CCCN1C(=O)NC1CCCCC1 +506313,O=C(O)C1CCCN1C(=O)NC1CCCCC1,239.14012,[M-H]-,20.0,test,O=C(O)C1CCCN1C(=O)NC1CCCCC1 +506314,O=C(O)C1CCCN(C(=O)NC2CCCC2)C1,239.14012,[M-H]-,20.0,test,O=C(O)C1CCCN(C(=O)NC2CCCC2)C1 +506315,O=C(O)C1CCCN(C(=O)NC2CCCC2)C1,239.14012,[M-H]-,20.0,test,O=C(O)C1CCCN(C(=O)NC2CCCC2)C1 +506316,O=C(O)C1CCCN(C(=O)NC2CCCC2)C1,239.14012,[M-H]-,60.0,test,O=C(O)C1CCCN(C(=O)NC2CCCC2)C1 +506317,O=C(O)C1CCCN(C(=O)NC2CCCC2)C1,239.14012,[M-H]-,15.0,test,O=C(O)C1CCCN(C(=O)NC2CCCC2)C1 +506318,O=C(O)C1CCCN(C(=O)NC2CCCC2)C1,239.14012,[M-H]-,20.0,test,O=C(O)C1CCCN(C(=O)NC2CCCC2)C1 +506319,O=C(O)C1CCCN(C(=O)NC2CCCC2)C1,239.14012,[M-H]-,60.0,test,O=C(O)C1CCCN(C(=O)NC2CCCC2)C1 +506320,O=C(O)C1CCCN(C(=O)NC2CCCC2)C1,239.14012,[M-H]-,15.0,test,O=C(O)C1CCCN(C(=O)NC2CCCC2)C1 +506321,O=C(O)C1CCCN(C(=O)NC2CCCC2)C1,239.14012,[M-H]-,20.0,test,O=C(O)C1CCCN(C(=O)NC2CCCC2)C1 +506322,O=C(O)C1CCCN(C(=O)NC2CCCC2)C1,275.11679,[M+Cl]-,20.0,test,O=C(O)C1CCCN(C(=O)NC2CCCC2)C1 +506323,O=C(O)C1CCCN(C(=O)NC2CCCC2)C1,275.11679,[M+Cl]-,20.0,test,O=C(O)C1CCCN(C(=O)NC2CCCC2)C1 +506324,O=C(O)C1CCCN(C(=O)NC2CCCC2)C1,275.11679,[M+Cl]-,60.0,test,O=C(O)C1CCCN(C(=O)NC2CCCC2)C1 +506325,O=C(O)C1CCCN(C(=O)NC2CCCC2)C1,275.11679,[M+Cl]-,15.0,test,O=C(O)C1CCCN(C(=O)NC2CCCC2)C1 +506326,O=C(O)C1CCCN(C(=O)NC2CCCC2)C1,275.11679,[M+Cl]-,20.0,test,O=C(O)C1CCCN(C(=O)NC2CCCC2)C1 +506327,O=C(O)C1CCCN(C(=O)NC2CCCC2)C1,223.14411,[M+H-H2O]+,20.0,test,O=C(O)C1CCCN(C(=O)NC2CCCC2)C1 +506328,O=C(O)C1CCCN(C(=O)NC2CCCC2)C1,223.14411,[M+H-H2O]+,20.0,test,O=C(O)C1CCCN(C(=O)NC2CCCC2)C1 +506329,O=C(O)C1CCCN(C(=O)NC2CCCC2)C1,223.14411,[M+H-H2O]+,60.0,test,O=C(O)C1CCCN(C(=O)NC2CCCC2)C1 +506330,O=C(O)C1CCCN(C(=O)NC2CCCC2)C1,223.14411,[M+H-H2O]+,30.0,test,O=C(O)C1CCCN(C(=O)NC2CCCC2)C1 +506331,O=C(O)C1CCCN(C(=O)NC2CCCC2)C1,223.14411,[M+H-H2O]+,20.0,test,O=C(O)C1CCCN(C(=O)NC2CCCC2)C1 +506332,O=C(O)C1CCCN(C(=O)NC2CCCC2)C1,241.15467,[M+H]+,20.0,test,O=C(O)C1CCCN(C(=O)NC2CCCC2)C1 +506333,O=C(O)C1CCCN(C(=O)NC2CCCC2)C1,241.15467,[M+H]+,20.0,test,O=C(O)C1CCCN(C(=O)NC2CCCC2)C1 +506334,O=C(O)C1CCCN(C(=O)NC2CCCC2)C1,241.15467,[M+H]+,60.0,test,O=C(O)C1CCCN(C(=O)NC2CCCC2)C1 +506335,O=C(O)C1CCCN(C(=O)NC2CCCC2)C1,241.15467,[M+H]+,30.0,test,O=C(O)C1CCCN(C(=O)NC2CCCC2)C1 +506336,O=C(O)C1CCCN(C(=O)NC2CCCC2)C1,241.15467,[M+H]+,20.0,test,O=C(O)C1CCCN(C(=O)NC2CCCC2)C1 +506337,O=C(O)C1CCCN(C(=O)NC2CCCC2)C1,241.15467,[M+H]+,60.0,test,O=C(O)C1CCCN(C(=O)NC2CCCC2)C1 +506338,O=C(O)C1CCCN(C(=O)NC2CCCC2)C1,241.15467,[M+H]+,30.0,test,O=C(O)C1CCCN(C(=O)NC2CCCC2)C1 +506339,O=C(O)C1CCCN(C(=O)NC2CCCC2)C1,241.15467,[M+H]+,20.0,test,O=C(O)C1CCCN(C(=O)NC2CCCC2)C1 +506340,CN1CCN(C(=O)[C@@H]2[C@@H](C(=O)O)C2(C)C)CC1,223.14411,[M+H-H2O]+,20.0,test,CN1CCN(C(=O)[C@@H]2[C@@H](C(=O)O)C2(C)C)CC1 +506341,CN1CCN(C(=O)[C@@H]2[C@@H](C(=O)O)C2(C)C)CC1,223.14411,[M+H-H2O]+,20.0,test,CN1CCN(C(=O)[C@@H]2[C@@H](C(=O)O)C2(C)C)CC1 +506342,CN1CCN(C(=O)[C@@H]2[C@@H](C(=O)O)C2(C)C)CC1,223.14411,[M+H-H2O]+,60.0,test,CN1CCN(C(=O)[C@@H]2[C@@H](C(=O)O)C2(C)C)CC1 +506343,CN1CCN(C(=O)[C@@H]2[C@@H](C(=O)O)C2(C)C)CC1,223.14411,[M+H-H2O]+,30.0,test,CN1CCN(C(=O)[C@@H]2[C@@H](C(=O)O)C2(C)C)CC1 +506344,CN1CCN(C(=O)[C@@H]2[C@@H](C(=O)O)C2(C)C)CC1,223.14411,[M+H-H2O]+,20.0,test,CN1CCN(C(=O)[C@@H]2[C@@H](C(=O)O)C2(C)C)CC1 +506345,CN1CCN(C(=O)[C@@H]2[C@@H](C(=O)O)C2(C)C)CC1,241.15467,[M+H]+,20.0,test,CN1CCN(C(=O)[C@@H]2[C@@H](C(=O)O)C2(C)C)CC1 +506346,CN1CCN(C(=O)[C@@H]2[C@@H](C(=O)O)C2(C)C)CC1,241.15467,[M+H]+,20.0,test,CN1CCN(C(=O)[C@@H]2[C@@H](C(=O)O)C2(C)C)CC1 +506347,CN1CCN(C(=O)[C@@H]2[C@@H](C(=O)O)C2(C)C)CC1,241.15467,[M+H]+,60.0,test,CN1CCN(C(=O)[C@@H]2[C@@H](C(=O)O)C2(C)C)CC1 +506348,CN1CCN(C(=O)[C@@H]2[C@@H](C(=O)O)C2(C)C)CC1,241.15467,[M+H]+,30.0,test,CN1CCN(C(=O)[C@@H]2[C@@H](C(=O)O)C2(C)C)CC1 +506349,CN1CCN(C(=O)[C@@H]2[C@@H](C(=O)O)C2(C)C)CC1,241.15467,[M+H]+,20.0,test,CN1CCN(C(=O)[C@@H]2[C@@H](C(=O)O)C2(C)C)CC1 +506350,O=C(O)C1CCCN1C(=O)NC1CCCCC1,241.15467,[M+H]+,20.0,test,O=C(O)C1CCCN1C(=O)NC1CCCCC1 +506351,O=C(O)C1CCCN1C(=O)NC1CCCCC1,241.15467,[M+H]+,20.0,test,O=C(O)C1CCCN1C(=O)NC1CCCCC1 +506352,O=C(O)C1CCCN1C(=O)NC1CCCCC1,241.15467,[M+H]+,30.0,test,O=C(O)C1CCCN1C(=O)NC1CCCCC1 +506353,O=C(O)C1CCCN1C(=O)NC1CCCCC1,241.15467,[M+H]+,60.0,test,O=C(O)C1CCCN1C(=O)NC1CCCCC1 +506354,O=C(O)C1CCCN1C(=O)NC1CCCCC1,241.15467,[M+H]+,15.0,test,O=C(O)C1CCCN1C(=O)NC1CCCCC1 +506355,O=C(O)C1CCCN1C(=O)NC1CCCCC1,241.15467,[M+H]+,20.0,test,O=C(O)C1CCCN1C(=O)NC1CCCCC1 +506356,O=C(O)C1CCCN1C(=O)NC1CCCCC1,241.15467,[M+H]+,60.0,test,O=C(O)C1CCCN1C(=O)NC1CCCCC1 +506357,O=C(O)C1CCCN1C(=O)NC1CCCCC1,241.15467,[M+H]+,20.0,test,O=C(O)C1CCCN1C(=O)NC1CCCCC1 +506358,C[C@@H](O)CNS(=O)(=O)c1cnc(C(C)(C)C)cc1,271.11219,[M-H]-,20.0,test,C[C@@H](O)CNS(=O)(=O)c1ccc(C(C)(C)C)nc1 +506359,C[C@@H](O)CNS(=O)(=O)c1cnc(C(C)(C)C)cc1,271.11219,[M-H]-,20.0,test,C[C@@H](O)CNS(=O)(=O)c1ccc(C(C)(C)C)nc1 +506360,C[C@@H](O)CNS(=O)(=O)c1cnc(C(C)(C)C)cc1,271.11219,[M-H]-,60.0,test,C[C@@H](O)CNS(=O)(=O)c1ccc(C(C)(C)C)nc1 +506361,C[C@@H](O)CNS(=O)(=O)c1cnc(C(C)(C)C)cc1,271.11219,[M-H]-,20.0,test,C[C@@H](O)CNS(=O)(=O)c1ccc(C(C)(C)C)nc1 +506362,C[C@@H](O)CNS(=O)(=O)c1cnc(C(C)(C)C)cc1,271.11219,[M-H]-,45.0,test,C[C@@H](O)CNS(=O)(=O)c1ccc(C(C)(C)C)nc1 +506363,C[C@@H](O)CNS(=O)(=O)c1cnc(C(C)(C)C)cc1,271.11219,[M-H]-,60.0,test,C[C@@H](O)CNS(=O)(=O)c1ccc(C(C)(C)C)nc1 +506364,C[C@@H](O)CNS(=O)(=O)c1cnc(C(C)(C)C)cc1,271.11219,[M-H]-,20.0,test,C[C@@H](O)CNS(=O)(=O)c1ccc(C(C)(C)C)nc1 +506365,C[C@@H](O)CNS(=O)(=O)c1cnc(C(C)(C)C)cc1,271.11219,[M-H]-,45.0,test,C[C@@H](O)CNS(=O)(=O)c1ccc(C(C)(C)C)nc1 +506366,C[C@@H](O)CNS(=O)(=O)c1cnc(C(C)(C)C)cc1,307.08886,[M+Cl]-,20.0,test,C[C@@H](O)CNS(=O)(=O)c1ccc(C(C)(C)C)nc1 +506367,C[C@@H](O)CNS(=O)(=O)c1cnc(C(C)(C)C)cc1,307.08886,[M+Cl]-,20.0,test,C[C@@H](O)CNS(=O)(=O)c1ccc(C(C)(C)C)nc1 +506368,C[C@@H](O)CNS(=O)(=O)c1cnc(C(C)(C)C)cc1,307.08886,[M+Cl]-,60.0,test,C[C@@H](O)CNS(=O)(=O)c1ccc(C(C)(C)C)nc1 +506369,C[C@@H](O)CNS(=O)(=O)c1cnc(C(C)(C)C)cc1,307.08886,[M+Cl]-,15.0,test,C[C@@H](O)CNS(=O)(=O)c1ccc(C(C)(C)C)nc1 +506370,C[C@@H](O)CNS(=O)(=O)c1cnc(C(C)(C)C)cc1,273.12674,[M+H]+,20.0,test,C[C@@H](O)CNS(=O)(=O)c1ccc(C(C)(C)C)nc1 +506371,C[C@@H](O)CNS(=O)(=O)c1cnc(C(C)(C)C)cc1,273.12674,[M+H]+,20.0,test,C[C@@H](O)CNS(=O)(=O)c1ccc(C(C)(C)C)nc1 +506372,C[C@@H](O)CNS(=O)(=O)c1cnc(C(C)(C)C)cc1,273.12674,[M+H]+,60.0,test,C[C@@H](O)CNS(=O)(=O)c1ccc(C(C)(C)C)nc1 +506373,C[C@@H](O)CNS(=O)(=O)c1cnc(C(C)(C)C)cc1,273.12674,[M+H]+,20.0,test,C[C@@H](O)CNS(=O)(=O)c1ccc(C(C)(C)C)nc1 +506374,C[C@@H](O)CNS(=O)(=O)c1cnc(C(C)(C)C)cc1,273.12674,[M+H]+,45.0,test,C[C@@H](O)CNS(=O)(=O)c1ccc(C(C)(C)C)nc1 +506375,C[C@@H](O)CNS(=O)(=O)c1cnc(C(C)(C)C)cc1,273.12674,[M+H]+,60.0,test,C[C@@H](O)CNS(=O)(=O)c1ccc(C(C)(C)C)nc1 +506376,C[C@@H](O)CNS(=O)(=O)c1cnc(C(C)(C)C)cc1,273.12674,[M+H]+,20.0,test,C[C@@H](O)CNS(=O)(=O)c1ccc(C(C)(C)C)nc1 +506377,C[C@@H](O)CNS(=O)(=O)c1cnc(C(C)(C)C)cc1,273.12674,[M+H]+,45.0,test,C[C@@H](O)CNS(=O)(=O)c1ccc(C(C)(C)C)nc1 +506378,CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1,271.11219,[M-H]-,20.0,test,CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1 +506379,CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1,271.11219,[M-H]-,20.0,test,CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1 +506380,CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1,271.11219,[M-H]-,60.0,test,CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1 +506381,CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1,271.11219,[M-H]-,20.0,test,CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1 +506382,CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1,271.11219,[M-H]-,45.0,test,CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1 +506383,CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1,254.10835,[M-H2O]+,30.0,test,CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1 +506384,CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1,254.10835,[M-H2O]+,30.0,test,CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1 +506385,CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1,254.10835,[M-H2O]+,60.0,test,CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1 +506386,CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1,254.10835,[M-H2O]+,20.0,test,CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1 +506387,CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1,254.10835,[M-H2O]+,30.0,test,CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1 +506388,CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1,255.11618,[M+H-H2O]+,20.0,test,CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1 +506389,CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1,255.11618,[M+H-H2O]+,20.0,test,CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1 +506390,CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1,255.11618,[M+H-H2O]+,60.0,test,CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1 +506391,CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1,255.11618,[M+H-H2O]+,30.0,test,CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1 +506392,CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1,255.11618,[M+H-H2O]+,20.0,test,CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1 +506393,CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1,273.12674,[M+H]+,20.0,test,CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1 +506394,CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1,273.12674,[M+H]+,20.0,test,CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1 +506395,CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1,273.12674,[M+H]+,60.0,test,CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1 +506396,CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1,273.12674,[M+H]+,15.0,test,CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1 +506397,CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1,273.12674,[M+H]+,20.0,test,CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1 +506398,CN=S(=O)(c1ccc(NS(=O)(=O)CCOC)cc1)N(C)C,334.09007,[M-H]-,20.0,test,CN=S(=O)(c1ccc(NS(=O)(=O)CCOC)cc1)N(C)C +506399,CN=S(=O)(c1ccc(NS(=O)(=O)CCOC)cc1)N(C)C,334.09007,[M-H]-,20.0,test,CN=S(=O)(c1ccc(NS(=O)(=O)CCOC)cc1)N(C)C +506400,CN=S(=O)(c1ccc(NS(=O)(=O)CCOC)cc1)N(C)C,334.09007,[M-H]-,60.0,test,CN=S(=O)(c1ccc(NS(=O)(=O)CCOC)cc1)N(C)C +506401,CN=S(=O)(c1ccc(NS(=O)(=O)CCOC)cc1)N(C)C,334.09007,[M-H]-,30.0,test,CN=S(=O)(c1ccc(NS(=O)(=O)CCOC)cc1)N(C)C +506402,CN=S(=O)(c1ccc(NS(=O)(=O)CCOC)cc1)N(C)C,334.09007,[M-H]-,20.0,test,CN=S(=O)(c1ccc(NS(=O)(=O)CCOC)cc1)N(C)C +506403,CN=S(=O)(c1ccc(NS(=O)(=O)CCOC)cc1)N(C)C,334.09007,[M-H]-,60.0,test,CN=S(=O)(c1ccc(NS(=O)(=O)CCOC)cc1)N(C)C +506404,CN=S(=O)(c1ccc(NS(=O)(=O)CCOC)cc1)N(C)C,334.09007,[M-H]-,30.0,test,CN=S(=O)(c1ccc(NS(=O)(=O)CCOC)cc1)N(C)C +506405,CN=S(=O)(c1ccc(NS(=O)(=O)CCOC)cc1)N(C)C,334.09007,[M-H]-,20.0,test,CN=S(=O)(c1ccc(NS(=O)(=O)CCOC)cc1)N(C)C +506406,CN=S(=O)(c1ccc(NS(=O)(=O)CCOC)cc1)N(C)C,336.10462,[M+H]+,20.0,test,CN=S(=O)(c1ccc(NS(=O)(=O)CCOC)cc1)N(C)C +506407,CN=S(=O)(c1ccc(NS(=O)(=O)CCOC)cc1)N(C)C,336.10462,[M+H]+,20.0,test,CN=S(=O)(c1ccc(NS(=O)(=O)CCOC)cc1)N(C)C +506408,CN=S(=O)(c1ccc(NS(=O)(=O)CCOC)cc1)N(C)C,336.10462,[M+H]+,60.0,test,CN=S(=O)(c1ccc(NS(=O)(=O)CCOC)cc1)N(C)C +506409,CN=S(=O)(c1ccc(NS(=O)(=O)CCOC)cc1)N(C)C,336.10462,[M+H]+,30.0,test,CN=S(=O)(c1ccc(NS(=O)(=O)CCOC)cc1)N(C)C +506410,CN=S(=O)(c1ccc(NS(=O)(=O)CCOC)cc1)N(C)C,336.10462,[M+H]+,20.0,test,CN=S(=O)(c1ccc(NS(=O)(=O)CCOC)cc1)N(C)C +506411,CN=S(=O)(c1ccc(NS(=O)(=O)CCOC)cc1)N(C)C,336.10462,[M+H]+,60.0,test,CN=S(=O)(c1ccc(NS(=O)(=O)CCOC)cc1)N(C)C +506412,CN=S(=O)(c1ccc(NS(=O)(=O)CCOC)cc1)N(C)C,336.10462,[M+H]+,30.0,test,CN=S(=O)(c1ccc(NS(=O)(=O)CCOC)cc1)N(C)C +506413,CN=S(=O)(c1ccc(NS(=O)(=O)CCOC)cc1)N(C)C,336.10462,[M+H]+,20.0,test,CN=S(=O)(c1ccc(NS(=O)(=O)CCOC)cc1)N(C)C +506414,CC1(C)O[C@@H]2[C@@H](CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1,338.09151,[M-H]-,20.0,test,CC1(C)O[C@@H]2[C@@H](CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1 +506415,CC1(C)O[C@@H]2[C@@H](CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1,338.09151,[M-H]-,20.0,test,CC1(C)O[C@@H]2[C@@H](CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1 +506416,CC1(C)O[C@@H]2[C@@H](CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1,338.09151,[M-H]-,60.0,test,CC1(C)O[C@@H]2[C@@H](CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1 +506417,CC1(C)O[C@@H]2[C@@H](CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1,338.09151,[M-H]-,20.0,test,CC1(C)O[C@@H]2[C@@H](CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1 +506418,CC1(C)O[C@@H]2[C@@H](CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1,338.09151,[M-H]-,45.0,test,CC1(C)O[C@@H]2[C@@H](CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1 +506419,CC1(C)O[C@@H]2[C@@H](CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1,374.06819,[M+Cl]-,20.0,test,CC1(C)O[C@@H]2[C@@H](CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1 +506420,CC1(C)O[C@@H]2[C@@H](CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1,374.06819,[M+Cl]-,20.0,test,CC1(C)O[C@@H]2[C@@H](CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1 +506421,CC1(C)O[C@@H]2[C@@H](CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1,374.06819,[M+Cl]-,60.0,test,CC1(C)O[C@@H]2[C@@H](CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1 +506422,CC1(C)O[C@@H]2[C@@H](CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1,374.06819,[M+Cl]-,15.0,test,CC1(C)O[C@@H]2[C@@H](CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1 +506423,CC1(C)O[C@@H]2[C@@H](CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1,374.06819,[M+Cl]-,20.0,test,CC1(C)O[C@@H]2[C@@H](CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1 +506424,CC1(C)O[C@@H]2[C@@H](CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1,357.13261,[M+NH4]+,20.0,test,CC1(C)O[C@@H]2[C@@H](CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1 +506425,CC1(C)O[C@@H]2[C@@H](CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1,357.13261,[M+NH4]+,20.0,test,CC1(C)O[C@@H]2[C@@H](CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1 +506426,CC1(C)O[C@@H]2[C@@H](CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1,357.13261,[M+NH4]+,60.0,test,CC1(C)O[C@@H]2[C@@H](CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1 +506427,CC1(C)O[C@@H]2[C@@H](CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1,357.13261,[M+NH4]+,15.0,test,CC1(C)O[C@@H]2[C@@H](CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1 +506428,CC1(C)O[C@@H]2[C@@H](CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1,357.13261,[M+NH4]+,20.0,test,CC1(C)O[C@@H]2[C@@H](CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1 +506429,CN(C(=O)OC(C)(C)C)C(CC(C)(C)F)C(=O)O,262.14601,[M-H]-,20.0,test,CN(C(=O)OC(C)(C)C)C(CC(C)(C)F)C(=O)O +506430,CN(C(=O)OC(C)(C)C)C(CC(C)(C)F)C(=O)O,262.14601,[M-H]-,20.0,test,CN(C(=O)OC(C)(C)C)C(CC(C)(C)F)C(=O)O +506431,CN(C(=O)OC(C)(C)C)C(CC(C)(C)F)C(=O)O,262.14601,[M-H]-,60.0,test,CN(C(=O)OC(C)(C)C)C(CC(C)(C)F)C(=O)O +506432,CN(C(=O)OC(C)(C)C)C(CC(C)(C)F)C(=O)O,262.14601,[M-H]-,30.0,test,CN(C(=O)OC(C)(C)C)C(CC(C)(C)F)C(=O)O +506433,CN(C(=O)OC(C)(C)C)C(CC(C)(C)F)C(=O)O,262.14601,[M-H]-,20.0,test,CN(C(=O)OC(C)(C)C)C(CC(C)(C)F)C(=O)O +506434,CN(C(=O)OC(C)(C)C)C(CC(C)(C)F)C(=O)O,262.14601,[M-H]-,30.0,test,CN(C(=O)OC(C)(C)C)C(CC(C)(C)F)C(=O)O +506435,CN(C(=O)OC(C)(C)C)C(CC(C)(C)F)C(=O)O,262.14601,[M-H]-,20.0,test,CN(C(=O)OC(C)(C)C)C(CC(C)(C)F)C(=O)O +506436,CN(C(=O)OC(C)(C)C)C(CC(C)(C)F)C(=O)O,262.14601,[M-H]-,60.0,test,CN(C(=O)OC(C)(C)C)C(CC(C)(C)F)C(=O)O +506437,CCC(O)CCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,325.15041,[M+FA]-,20.0,test,CCC(O)CCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +506438,CCC(O)CCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,325.15041,[M+FA]-,60.0,test,CCC(O)CCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +506439,CCC(O)CCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,325.15041,[M+FA]-,20.0,test,CCC(O)CCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +506440,O=C1C=CC(=O)C(c2c(Cl)ccc(Cl)c2)=C1,250.96721,[M-H]-,20.0,test,O=C1C=CC(=O)C(c2cc(Cl)ccc2Cl)=C1 +506441,O=C1C=CC(=O)C(c2c(Cl)ccc(Cl)c2)=C1,250.96721,[M-H]-,20.0,test,O=C1C=CC(=O)C(c2cc(Cl)ccc2Cl)=C1 +506442,O=C1C=CC(=O)C(c2c(Cl)ccc(Cl)c2)=C1,250.96721,[M-H]-,60.0,test,O=C1C=CC(=O)C(c2cc(Cl)ccc2Cl)=C1 +506443,O=C1C=CC(=O)C(c2c(Cl)ccc(Cl)c2)=C1,250.96721,[M-H]-,20.0,test,O=C1C=CC(=O)C(c2cc(Cl)ccc2Cl)=C1 +506444,O=C1C=CC(=O)C(c2c(Cl)ccc(Cl)c2)=C1,250.96721,[M-H]-,45.0,test,O=C1C=CC(=O)C(c2cc(Cl)ccc2Cl)=C1 +506445,O=C(O)c1cc(Oc2c(F)cc(F)cc2)ncc1,250.03212,[M-H]-,20.0,test,O=C(O)c1ccnc(Oc2ccc(F)cc2F)c1 +506446,O=C(O)c1cc(Oc2c(F)cc(F)cc2)ncc1,250.03212,[M-H]-,20.0,test,O=C(O)c1ccnc(Oc2ccc(F)cc2F)c1 +506447,O=C(O)c1cc(Oc2c(F)cc(F)cc2)ncc1,250.03212,[M-H]-,30.0,test,O=C(O)c1ccnc(Oc2ccc(F)cc2F)c1 +506448,O=C(O)c1cc(Oc2c(F)cc(F)cc2)ncc1,250.03212,[M-H]-,60.0,test,O=C(O)c1ccnc(Oc2ccc(F)cc2F)c1 +506449,O=C(O)c1cc(Oc2c(F)cc(F)cc2)ncc1,250.03212,[M-H]-,15.0,test,O=C(O)c1ccnc(Oc2ccc(F)cc2F)c1 +506450,O=C(O)c1cc(Oc2c(F)cc(F)cc2)ncc1,250.03212,[M-H]-,20.0,test,O=C(O)c1ccnc(Oc2ccc(F)cc2F)c1 +506451,O=C(O)c1cc(Oc2c(F)cc(F)cc2)ncc1,250.03212,[M-H]-,60.0,test,O=C(O)c1ccnc(Oc2ccc(F)cc2F)c1 +506452,O=C(O)c1cc(Oc2c(F)cc(F)cc2)ncc1,250.03212,[M-H]-,20.0,test,O=C(O)c1ccnc(Oc2ccc(F)cc2F)c1 +506453,O=C(O)c1cc(Oc2c(F)cc(F)cc2)ncc1,252.04668,[M+H]+,20.0,test,O=C(O)c1ccnc(Oc2ccc(F)cc2F)c1 +506454,O=C(O)c1cc(Oc2c(F)cc(F)cc2)ncc1,252.04668,[M+H]+,20.0,test,O=C(O)c1ccnc(Oc2ccc(F)cc2F)c1 +506455,O=C(O)c1cc(Oc2c(F)cc(F)cc2)ncc1,252.04668,[M+H]+,60.0,test,O=C(O)c1ccnc(Oc2ccc(F)cc2F)c1 +506456,O=C(O)c1cc(Oc2c(F)cc(F)cc2)ncc1,252.04668,[M+H]+,20.0,test,O=C(O)c1ccnc(Oc2ccc(F)cc2F)c1 +506457,O=C(O)c1cc(Oc2c(F)cc(F)cc2)ncc1,252.04668,[M+H]+,45.0,test,O=C(O)c1ccnc(Oc2ccc(F)cc2F)c1 +506458,O=C(O)c1cc(Oc2c(F)cc(F)cc2)ncc1,252.04668,[M+H]+,60.0,test,O=C(O)c1ccnc(Oc2ccc(F)cc2F)c1 +506459,O=C(O)c1cc(Oc2c(F)cc(F)cc2)ncc1,252.04668,[M+H]+,20.0,test,O=C(O)c1ccnc(Oc2ccc(F)cc2F)c1 +506460,O=S(=O)(c1cccc(C(F)(F)F)c1)c1ncc(O)cc1,302.01042,[M-H]-,20.0,test,O=S(=O)(c1cccc(C(F)(F)F)c1)c1ccc(O)cn1 +506461,O=S(=O)(c1cccc(C(F)(F)F)c1)c1ncc(O)cc1,302.01042,[M-H]-,20.0,test,O=S(=O)(c1cccc(C(F)(F)F)c1)c1ccc(O)cn1 +506462,O=S(=O)(c1cccc(C(F)(F)F)c1)c1ncc(O)cc1,302.01042,[M-H]-,60.0,test,O=S(=O)(c1cccc(C(F)(F)F)c1)c1ccc(O)cn1 +506463,O=S(=O)(c1cccc(C(F)(F)F)c1)c1ncc(O)cc1,302.01042,[M-H]-,20.0,test,O=S(=O)(c1cccc(C(F)(F)F)c1)c1ccc(O)cn1 +506464,O=S(=O)(c1cccc(C(F)(F)F)c1)c1ncc(O)cc1,302.01042,[M-H]-,45.0,test,O=S(=O)(c1cccc(C(F)(F)F)c1)c1ccc(O)cn1 +506465,O=S(=O)(c1cccc(C(F)(F)F)c1)c1ncc(O)cc1,302.01042,[M-H]-,60.0,test,O=S(=O)(c1cccc(C(F)(F)F)c1)c1ccc(O)cn1 +506466,O=S(=O)(c1cccc(C(F)(F)F)c1)c1ncc(O)cc1,302.01042,[M-H]-,20.0,test,O=S(=O)(c1cccc(C(F)(F)F)c1)c1ccc(O)cn1 +506467,O=S(=O)(c1cccc(C(F)(F)F)c1)c1ncc(O)cc1,302.01042,[M-H]-,45.0,test,O=S(=O)(c1cccc(C(F)(F)F)c1)c1ccc(O)cn1 +506468,O=S(=O)(c1cccc(C(F)(F)F)c1)c1ccc(O)cn1,302.01042,[M-H]-,20.0,test,O=S(=O)(c1cccc(C(F)(F)F)c1)c1ccc(O)cn1 +506469,O=S(=O)(c1cccc(C(F)(F)F)c1)c1ccc(O)cn1,302.01042,[M-H]-,20.0,test,O=S(=O)(c1cccc(C(F)(F)F)c1)c1ccc(O)cn1 +506470,O=S(=O)(c1cccc(C(F)(F)F)c1)c1ccc(O)cn1,302.01042,[M-H]-,45.0,test,O=S(=O)(c1cccc(C(F)(F)F)c1)c1ccc(O)cn1 +506471,O=S(=O)(c1cccc(C(F)(F)F)c1)c1ccc(O)cn1,302.01042,[M-H]-,60.0,test,O=S(=O)(c1cccc(C(F)(F)F)c1)c1ccc(O)cn1 +506472,O=S(=O)(c1cccc(C(F)(F)F)c1)c1ccc(O)cn1,302.01042,[M-H]-,20.0,test,O=S(=O)(c1cccc(C(F)(F)F)c1)c1ccc(O)cn1 +506473,O=S(=O)(c1cccc(C(F)(F)F)c1)c1ccc(O)cn1,302.01042,[M-H]-,45.0,test,O=S(=O)(c1cccc(C(F)(F)F)c1)c1ccc(O)cn1 +506474,O=S(=O)(c1cccc(C(F)(F)F)c1)c1ccc(O)cn1,302.01042,[M-H]-,60.0,test,O=S(=O)(c1cccc(C(F)(F)F)c1)c1ccc(O)cn1 +506475,O=S(=O)(c1cccc(C(F)(F)F)c1)c1ccc(O)cn1,302.01042,[M-H]-,20.0,test,O=S(=O)(c1cccc(C(F)(F)F)c1)c1ccc(O)cn1 +506476,O=S(=O)(c1cccc(C(F)(F)F)c1)c1ccc(O)cn1,304.02497,[M+H]+,20.0,test,O=S(=O)(c1cccc(C(F)(F)F)c1)c1ccc(O)cn1 +506477,O=S(=O)(c1cccc(C(F)(F)F)c1)c1ccc(O)cn1,304.02497,[M+H]+,20.0,test,O=S(=O)(c1cccc(C(F)(F)F)c1)c1ccc(O)cn1 +506478,O=S(=O)(c1cccc(C(F)(F)F)c1)c1ccc(O)cn1,304.02497,[M+H]+,45.0,test,O=S(=O)(c1cccc(C(F)(F)F)c1)c1ccc(O)cn1 +506479,O=S(=O)(c1cccc(C(F)(F)F)c1)c1ccc(O)cn1,304.02497,[M+H]+,60.0,test,O=S(=O)(c1cccc(C(F)(F)F)c1)c1ccc(O)cn1 +506480,O=S(=O)(c1cccc(C(F)(F)F)c1)c1ccc(O)cn1,304.02497,[M+H]+,20.0,test,O=S(=O)(c1cccc(C(F)(F)F)c1)c1ccc(O)cn1 +506481,Nc1nccc(-c2c[nH]c3ccc(Br)cc23)n1,286.99378,[M-H]-,20.0,test,Nc1nccc(-c2c[nH]c3ccc(Br)cc23)n1 +506482,Nc1nccc(-c2c[nH]c3ccc(Br)cc23)n1,286.99378,[M-H]-,20.0,test,Nc1nccc(-c2c[nH]c3ccc(Br)cc23)n1 +506483,Nc1nccc(-c2c[nH]c3ccc(Br)cc23)n1,286.99378,[M-H]-,45.0,test,Nc1nccc(-c2c[nH]c3ccc(Br)cc23)n1 +506484,Nc1nccc(-c2c[nH]c3ccc(Br)cc23)n1,286.99378,[M-H]-,60.0,test,Nc1nccc(-c2c[nH]c3ccc(Br)cc23)n1 +506485,Nc1nccc(-c2c[nH]c3ccc(Br)cc23)n1,286.99378,[M-H]-,20.0,test,Nc1nccc(-c2c[nH]c3ccc(Br)cc23)n1 +506486,Nc1nccc(-c2c[nH]c3ccc(Br)cc23)n1,289.00833,[M+H]+,20.0,test,Nc1nccc(-c2c[nH]c3ccc(Br)cc23)n1 +506487,Nc1nccc(-c2c[nH]c3ccc(Br)cc23)n1,289.00833,[M+H]+,20.0,test,Nc1nccc(-c2c[nH]c3ccc(Br)cc23)n1 +506488,Nc1nccc(-c2c[nH]c3ccc(Br)cc23)n1,289.00833,[M+H]+,45.0,test,Nc1nccc(-c2c[nH]c3ccc(Br)cc23)n1 +506489,Nc1nccc(-c2c[nH]c3ccc(Br)cc23)n1,289.00833,[M+H]+,60.0,test,Nc1nccc(-c2c[nH]c3ccc(Br)cc23)n1 +506490,Nc1nccc(-c2c[nH]c3ccc(Br)cc23)n1,289.00833,[M+H]+,20.0,test,Nc1nccc(-c2c[nH]c3ccc(Br)cc23)n1 +506491,Nc1nccc(-c2c[nH]c3ccc(Br)cc23)n1,289.00833,[M+H]+,45.0,test,Nc1nccc(-c2c[nH]c3ccc(Br)cc23)n1 +506492,Nc1nccc(-c2c[nH]c3ccc(Br)cc23)n1,289.00833,[M+H]+,60.0,test,Nc1nccc(-c2c[nH]c3ccc(Br)cc23)n1 +506493,Nc1nccc(-c2c[nH]c3ccc(Br)cc23)n1,289.00833,[M+H]+,20.0,test,Nc1nccc(-c2c[nH]c3ccc(Br)cc23)n1 +506494,Cn1cc(Br)c(C(=O)Nc2nc3ccccc3s2)n1,336.97532,[M+H]+,20.0,test,Cn1cc(Br)c(C(=O)Nc2nc3ccccc3s2)n1 +506495,Cn1cc(Br)c(C(=O)Nc2nc3ccccc3s2)n1,336.97532,[M+H]+,20.0,test,Cn1cc(Br)c(C(=O)Nc2nc3ccccc3s2)n1 +506496,Cn1cc(Br)c(C(=O)Nc2nc3ccccc3s2)n1,336.97532,[M+H]+,60.0,test,Cn1cc(Br)c(C(=O)Nc2nc3ccccc3s2)n1 +506497,Cn1cc(Br)c(C(=O)Nc2nc3ccccc3s2)n1,336.97532,[M+H]+,30.0,test,Cn1cc(Br)c(C(=O)Nc2nc3ccccc3s2)n1 +506498,Cn1cc(Br)c(C(=O)Nc2nc3ccccc3s2)n1,336.97532,[M+H]+,20.0,test,Cn1cc(Br)c(C(=O)Nc2nc3ccccc3s2)n1 +506499,Cn1cc(Br)c(C(=O)Nc2nc3ccccc3s2)n1,336.97532,[M+H]+,30.0,test,Cn1cc(Br)c(C(=O)Nc2nc3ccccc3s2)n1 +506500,Cn1cc(Br)c(C(=O)Nc2nc3ccccc3s2)n1,336.97532,[M+H]+,60.0,test,Cn1cc(Br)c(C(=O)Nc2nc3ccccc3s2)n1 +506501,Cn1cc(Br)c(C(=O)Nc2nc3ccccc3s2)n1,336.97532,[M+H]+,20.0,test,Cn1cc(Br)c(C(=O)Nc2nc3ccccc3s2)n1 +506502,Cc1nn(-c2ccccc2Cl)c(C(F)F)c1C(=O)O,285.02479,[M-H]-,20.0,test,Cc1nn(-c2ccccc2Cl)c(C(F)F)c1C(=O)O +506503,Cc1nn(-c2ccccc2Cl)c(C(F)F)c1C(=O)O,285.02479,[M-H]-,20.0,test,Cc1nn(-c2ccccc2Cl)c(C(F)F)c1C(=O)O +506504,Cc1nn(-c2ccccc2Cl)c(C(F)F)c1C(=O)O,285.02479,[M-H]-,60.0,test,Cc1nn(-c2ccccc2Cl)c(C(F)F)c1C(=O)O +506505,Cc1nn(-c2ccccc2Cl)c(C(F)F)c1C(=O)O,285.02479,[M-H]-,15.0,test,Cc1nn(-c2ccccc2Cl)c(C(F)F)c1C(=O)O +506506,Cc1nn(-c2ccccc2Cl)c(C(F)F)c1C(=O)O,285.02479,[M-H]-,20.0,test,Cc1nn(-c2ccccc2Cl)c(C(F)F)c1C(=O)O +506507,Cc1nn(-c2ccccc2Cl)c(C(F)F)c1C(=O)O,285.02479,[M-H]-,60.0,test,Cc1nn(-c2ccccc2Cl)c(C(F)F)c1C(=O)O +506508,Cc1nn(-c2ccccc2Cl)c(C(F)F)c1C(=O)O,285.02479,[M-H]-,15.0,test,Cc1nn(-c2ccccc2Cl)c(C(F)F)c1C(=O)O +506509,Cc1nn(-c2ccccc2Cl)c(C(F)F)c1C(=O)O,285.02479,[M-H]-,20.0,test,Cc1nn(-c2ccccc2Cl)c(C(F)F)c1C(=O)O +506510,Cc1nn(-c2cc(Cl)ccc2)c(C(F)F)c1C(=O)O,285.02479,[M-H]-,20.0,test,Cc1nn(-c2cccc(Cl)c2)c(C(F)F)c1C(=O)O +506511,Cc1nn(-c2cc(Cl)ccc2)c(C(F)F)c1C(=O)O,285.02479,[M-H]-,20.0,test,Cc1nn(-c2cccc(Cl)c2)c(C(F)F)c1C(=O)O +506512,Cc1nn(-c2cc(Cl)ccc2)c(C(F)F)c1C(=O)O,285.02479,[M-H]-,60.0,test,Cc1nn(-c2cccc(Cl)c2)c(C(F)F)c1C(=O)O +506513,Cc1nn(-c2cc(Cl)ccc2)c(C(F)F)c1C(=O)O,285.02479,[M-H]-,15.0,test,Cc1nn(-c2cccc(Cl)c2)c(C(F)F)c1C(=O)O +506514,Cc1nn(-c2cc(Cl)ccc2)c(C(F)F)c1C(=O)O,285.02479,[M-H]-,20.0,test,Cc1nn(-c2cccc(Cl)c2)c(C(F)F)c1C(=O)O +506515,Cc1nn(-c2cc(Cl)ccc2)c(C(F)F)c1C(=O)O,285.02479,[M-H]-,60.0,test,Cc1nn(-c2cccc(Cl)c2)c(C(F)F)c1C(=O)O +506516,Cc1nn(-c2cc(Cl)ccc2)c(C(F)F)c1C(=O)O,285.02479,[M-H]-,15.0,test,Cc1nn(-c2cccc(Cl)c2)c(C(F)F)c1C(=O)O +506517,Cc1nn(-c2cc(Cl)ccc2)c(C(F)F)c1C(=O)O,285.02479,[M-H]-,20.0,test,Cc1nn(-c2cccc(Cl)c2)c(C(F)F)c1C(=O)O +506518,Cc1nn(-c2cc(Cl)ccc2)c(C(F)F)c1C(=O)O,287.03934,[M+H]+,20.0,test,Cc1nn(-c2cccc(Cl)c2)c(C(F)F)c1C(=O)O +506519,Cc1nn(-c2cc(Cl)ccc2)c(C(F)F)c1C(=O)O,287.03934,[M+H]+,20.0,test,Cc1nn(-c2cccc(Cl)c2)c(C(F)F)c1C(=O)O +506520,Cc1nn(-c2cc(Cl)ccc2)c(C(F)F)c1C(=O)O,287.03934,[M+H]+,60.0,test,Cc1nn(-c2cccc(Cl)c2)c(C(F)F)c1C(=O)O +506521,Cc1nn(-c2cc(Cl)ccc2)c(C(F)F)c1C(=O)O,287.03934,[M+H]+,20.0,test,Cc1nn(-c2cccc(Cl)c2)c(C(F)F)c1C(=O)O +506522,Cc1nn(-c2cc(Cl)ccc2)c(C(F)F)c1C(=O)O,287.03934,[M+H]+,45.0,test,Cc1nn(-c2cccc(Cl)c2)c(C(F)F)c1C(=O)O +506523,Cc1nn(-c2cc(Cl)ccc2)c(C(F)F)c1C(=O)O,287.03934,[M+H]+,60.0,test,Cc1nn(-c2cccc(Cl)c2)c(C(F)F)c1C(=O)O +506524,Cc1nn(-c2cc(Cl)ccc2)c(C(F)F)c1C(=O)O,287.03934,[M+H]+,20.0,test,Cc1nn(-c2cccc(Cl)c2)c(C(F)F)c1C(=O)O +506525,Cc1nn(-c2cc(Cl)ccc2)c(C(F)F)c1C(=O)O,287.03934,[M+H]+,45.0,test,Cc1nn(-c2cccc(Cl)c2)c(C(F)F)c1C(=O)O +506526,Cc1nn(-c2ccccc2Cl)c(C(F)F)c1C(=O)O,287.03934,[M+H]+,20.0,test,Cc1nn(-c2ccccc2Cl)c(C(F)F)c1C(=O)O +506527,Cc1nn(-c2ccccc2Cl)c(C(F)F)c1C(=O)O,287.03934,[M+H]+,20.0,test,Cc1nn(-c2ccccc2Cl)c(C(F)F)c1C(=O)O +506528,Cc1nn(-c2ccccc2Cl)c(C(F)F)c1C(=O)O,287.03934,[M+H]+,60.0,test,Cc1nn(-c2ccccc2Cl)c(C(F)F)c1C(=O)O +506529,Cc1nn(-c2ccccc2Cl)c(C(F)F)c1C(=O)O,287.03934,[M+H]+,20.0,test,Cc1nn(-c2ccccc2Cl)c(C(F)F)c1C(=O)O +506530,Cc1nn(-c2ccccc2Cl)c(C(F)F)c1C(=O)O,287.03934,[M+H]+,45.0,test,Cc1nn(-c2ccccc2Cl)c(C(F)F)c1C(=O)O +506531,Cc1nn(-c2ccccc2Cl)c(C(F)F)c1C(=O)O,287.03934,[M+H]+,60.0,test,Cc1nn(-c2ccccc2Cl)c(C(F)F)c1C(=O)O +506532,Cc1nn(-c2ccccc2Cl)c(C(F)F)c1C(=O)O,287.03934,[M+H]+,20.0,test,Cc1nn(-c2ccccc2Cl)c(C(F)F)c1C(=O)O +506533,Cc1nn(-c2ccccc2Cl)c(C(F)F)c1C(=O)O,287.03934,[M+H]+,45.0,test,Cc1nn(-c2ccccc2Cl)c(C(F)F)c1C(=O)O +506534,Cc1nnc2sc(COc3ccccc3Cl)nn2c1=O,309.02075,[M+H]+,20.0,test,Cc1nnc2sc(COc3ccccc3Cl)nn2c1=O +506535,Cc1nnc2sc(COc3ccccc3Cl)nn2c1=O,309.02075,[M+H]+,20.0,test,Cc1nnc2sc(COc3ccccc3Cl)nn2c1=O +506536,Cc1nnc2sc(COc3ccccc3Cl)nn2c1=O,309.02075,[M+H]+,60.0,test,Cc1nnc2sc(COc3ccccc3Cl)nn2c1=O +506537,Cc1nnc2sc(COc3ccccc3Cl)nn2c1=O,309.02075,[M+H]+,30.0,test,Cc1nnc2sc(COc3ccccc3Cl)nn2c1=O +506538,Cc1nnc2sc(COc3ccccc3Cl)nn2c1=O,309.02075,[M+H]+,20.0,test,Cc1nnc2sc(COc3ccccc3Cl)nn2c1=O +506539,O=S(=O)(Nc1cccn2ncnc12)c1ccccc1Cl,307.0062,[M-H]-,20.0,test,O=S(=O)(Nc1cccn2ncnc12)c1ccccc1Cl +506540,O=S(=O)(Nc1cccn2ncnc12)c1ccccc1Cl,307.0062,[M-H]-,20.0,test,O=S(=O)(Nc1cccn2ncnc12)c1ccccc1Cl +506541,O=S(=O)(Nc1cccn2ncnc12)c1ccccc1Cl,307.0062,[M-H]-,45.0,test,O=S(=O)(Nc1cccn2ncnc12)c1ccccc1Cl +506542,O=S(=O)(Nc1cccn2ncnc12)c1ccccc1Cl,307.0062,[M-H]-,60.0,test,O=S(=O)(Nc1cccn2ncnc12)c1ccccc1Cl +506543,O=S(=O)(Nc1cccn2ncnc12)c1ccccc1Cl,307.0062,[M-H]-,20.0,test,O=S(=O)(Nc1cccn2ncnc12)c1ccccc1Cl +506544,O=S(=O)(Nc1cccn2ncnc12)c1ccccc1Cl,307.0062,[M-H]-,20.0,test,O=S(=O)(Nc1cccn2ncnc12)c1ccccc1Cl +506545,O=S(=O)(Nc1cccn2ncnc12)c1ccccc1Cl,307.0062,[M-H]-,60.0,test,O=S(=O)(Nc1cccn2ncnc12)c1ccccc1Cl +506546,O=S(=O)(Nc1cccn2ncnc12)c1ccccc1Cl,307.0062,[M-H]-,45.0,test,O=S(=O)(Nc1cccn2ncnc12)c1ccccc1Cl +506547,O=S(=O)(Nc1cccn2ncnc12)c1ccc(Cl)cc1,307.0062,[M-H]-,20.0,test,O=S(=O)(Nc1cccn2ncnc12)c1ccc(Cl)cc1 +506548,O=S(=O)(Nc1cccn2ncnc12)c1ccc(Cl)cc1,307.0062,[M-H]-,20.0,test,O=S(=O)(Nc1cccn2ncnc12)c1ccc(Cl)cc1 +506549,O=S(=O)(Nc1cccn2ncnc12)c1ccc(Cl)cc1,307.0062,[M-H]-,45.0,test,O=S(=O)(Nc1cccn2ncnc12)c1ccc(Cl)cc1 +506550,O=S(=O)(Nc1cccn2ncnc12)c1ccc(Cl)cc1,307.0062,[M-H]-,60.0,test,O=S(=O)(Nc1cccn2ncnc12)c1ccc(Cl)cc1 +506551,O=S(=O)(Nc1cccn2ncnc12)c1ccc(Cl)cc1,307.0062,[M-H]-,20.0,test,O=S(=O)(Nc1cccn2ncnc12)c1ccc(Cl)cc1 +506552,O=S(=O)(Nc1cccn2ncnc12)c1ccc(Cl)cc1,309.02075,[M+H]+,20.0,test,O=S(=O)(Nc1cccn2ncnc12)c1ccc(Cl)cc1 +506553,O=S(=O)(Nc1cccn2ncnc12)c1ccc(Cl)cc1,309.02075,[M+H]+,20.0,test,O=S(=O)(Nc1cccn2ncnc12)c1ccc(Cl)cc1 +506554,O=S(=O)(Nc1cccn2ncnc12)c1ccc(Cl)cc1,309.02075,[M+H]+,60.0,test,O=S(=O)(Nc1cccn2ncnc12)c1ccc(Cl)cc1 +506555,O=S(=O)(Nc1cccn2ncnc12)c1ccc(Cl)cc1,309.02075,[M+H]+,30.0,test,O=S(=O)(Nc1cccn2ncnc12)c1ccc(Cl)cc1 +506556,O=S(=O)(Nc1cccn2ncnc12)c1ccc(Cl)cc1,309.02075,[M+H]+,20.0,test,O=S(=O)(Nc1cccn2ncnc12)c1ccc(Cl)cc1 +506557,O=S(=O)(Nc1cccn2ncnc12)c1ccc(Cl)cc1,309.02075,[M+H]+,60.0,test,O=S(=O)(Nc1cccn2ncnc12)c1ccc(Cl)cc1 +506558,O=S(=O)(Nc1cccn2ncnc12)c1ccc(Cl)cc1,309.02075,[M+H]+,30.0,test,O=S(=O)(Nc1cccn2ncnc12)c1ccc(Cl)cc1 +506559,O=S(=O)(Nc1cccn2ncnc12)c1ccc(Cl)cc1,309.02075,[M+H]+,20.0,test,O=S(=O)(Nc1cccn2ncnc12)c1ccc(Cl)cc1 +506560,O=S(=O)(Nc1cccn2ncnc12)c1ccccc1Cl,309.02075,[M+H]+,20.0,test,O=S(=O)(Nc1cccn2ncnc12)c1ccccc1Cl +506561,O=S(=O)(Nc1cccn2ncnc12)c1ccccc1Cl,309.02075,[M+H]+,20.0,test,O=S(=O)(Nc1cccn2ncnc12)c1ccccc1Cl +506562,O=S(=O)(Nc1cccn2ncnc12)c1ccccc1Cl,309.02075,[M+H]+,60.0,test,O=S(=O)(Nc1cccn2ncnc12)c1ccccc1Cl +506563,O=S(=O)(Nc1cccn2ncnc12)c1ccccc1Cl,309.02075,[M+H]+,30.0,test,O=S(=O)(Nc1cccn2ncnc12)c1ccccc1Cl +506564,O=S(=O)(Nc1cccn2ncnc12)c1ccccc1Cl,309.02075,[M+H]+,20.0,test,O=S(=O)(Nc1cccn2ncnc12)c1ccccc1Cl +506565,O=S(=O)(Nc1cccn2ncnc12)c1ccccc1Cl,309.02075,[M+H]+,60.0,test,O=S(=O)(Nc1cccn2ncnc12)c1ccccc1Cl +506566,O=S(=O)(Nc1cccn2ncnc12)c1ccccc1Cl,309.02075,[M+H]+,30.0,test,O=S(=O)(Nc1cccn2ncnc12)c1ccccc1Cl +506567,O=S(=O)(Nc1cccn2ncnc12)c1ccccc1Cl,309.02075,[M+H]+,20.0,test,O=S(=O)(Nc1cccn2ncnc12)c1ccccc1Cl +506568,Cc1nnc2sc(COc3ccccc3Cl)nn2c1=O,309.02075,[M+H]+,20.0,test,Cc1nnc2sc(COc3ccccc3Cl)nn2c1=O +506569,Cc1nnc2sc(COc3ccccc3Cl)nn2c1=O,309.02075,[M+H]+,20.0,test,Cc1nnc2sc(COc3ccccc3Cl)nn2c1=O +506570,Cc1nnc2sc(COc3ccccc3Cl)nn2c1=O,309.02075,[M+H]+,60.0,test,Cc1nnc2sc(COc3ccccc3Cl)nn2c1=O +506571,Cc1nnc2sc(COc3ccccc3Cl)nn2c1=O,309.02075,[M+H]+,30.0,test,Cc1nnc2sc(COc3ccccc3Cl)nn2c1=O +506572,Cc1nnc2sc(COc3ccccc3Cl)nn2c1=O,309.02075,[M+H]+,20.0,test,Cc1nnc2sc(COc3ccccc3Cl)nn2c1=O +506573,Nc1cccnc1S(=O)(=O)c1cccc(C(F)(F)F)c1,303.04096,[M+H]+,20.0,test,Nc1cccnc1S(=O)(=O)c1cccc(C(F)(F)F)c1 +506574,Nc1cccnc1S(=O)(=O)c1cccc(C(F)(F)F)c1,303.04096,[M+H]+,20.0,test,Nc1cccnc1S(=O)(=O)c1cccc(C(F)(F)F)c1 +506575,Nc1cccnc1S(=O)(=O)c1cccc(C(F)(F)F)c1,303.04096,[M+H]+,45.0,test,Nc1cccnc1S(=O)(=O)c1cccc(C(F)(F)F)c1 +506576,Nc1cccnc1S(=O)(=O)c1cccc(C(F)(F)F)c1,303.04096,[M+H]+,60.0,test,Nc1cccnc1S(=O)(=O)c1cccc(C(F)(F)F)c1 +506577,Nc1cccnc1S(=O)(=O)c1cccc(C(F)(F)F)c1,303.04096,[M+H]+,20.0,test,Nc1cccnc1S(=O)(=O)c1cccc(C(F)(F)F)c1 +506578,Nc1cccnc1S(=O)(=O)c1cccc(C(F)(F)F)c1,303.04096,[M+H]+,45.0,test,Nc1cccnc1S(=O)(=O)c1cccc(C(F)(F)F)c1 +506579,Nc1cccnc1S(=O)(=O)c1cccc(C(F)(F)F)c1,303.04096,[M+H]+,60.0,test,Nc1cccnc1S(=O)(=O)c1cccc(C(F)(F)F)c1 +506580,Nc1cccnc1S(=O)(=O)c1cccc(C(F)(F)F)c1,303.04096,[M+H]+,20.0,test,Nc1cccnc1S(=O)(=O)c1cccc(C(F)(F)F)c1 +506581,O=C(O)c1cc(NC(=O)c2ccco2)ccc1,230.04588,[M-H]-,20.0,test,O=C(O)c1cccc(NC(=O)c2ccco2)c1 +506582,O=C(O)c1cc(NC(=O)c2ccco2)ccc1,230.04588,[M-H]-,20.0,test,O=C(O)c1cccc(NC(=O)c2ccco2)c1 +506583,O=C(O)c1cc(NC(=O)c2ccco2)ccc1,230.04588,[M-H]-,60.0,test,O=C(O)c1cccc(NC(=O)c2ccco2)c1 +506584,O=C(O)c1cc(NC(=O)c2ccco2)ccc1,230.04588,[M-H]-,30.0,test,O=C(O)c1cccc(NC(=O)c2ccco2)c1 +506585,O=C(O)c1cc(NC(=O)c2ccco2)ccc1,230.04588,[M-H]-,20.0,test,O=C(O)c1cccc(NC(=O)c2ccco2)c1 +506586,O=C(O)c1cc(NC(=O)c2ccco2)ccc1,230.04588,[M-H]-,60.0,test,O=C(O)c1cccc(NC(=O)c2ccco2)c1 +506587,O=C(O)c1cc(NC(=O)c2ccco2)ccc1,230.04588,[M-H]-,30.0,test,O=C(O)c1cccc(NC(=O)c2ccco2)c1 +506588,O=C(O)c1cc(NC(=O)c2ccco2)ccc1,230.04588,[M-H]-,20.0,test,O=C(O)c1cccc(NC(=O)c2ccco2)c1 +506589,O=C(Nc1ccccc1C(=O)O)c1ccco1,230.04588,[M-H]-,20.0,test,O=C(Nc1ccccc1C(=O)O)c1ccco1 +506590,O=C(Nc1ccccc1C(=O)O)c1ccco1,230.04588,[M-H]-,20.0,test,O=C(Nc1ccccc1C(=O)O)c1ccco1 +506591,O=C(Nc1ccccc1C(=O)O)c1ccco1,230.04588,[M-H]-,60.0,test,O=C(Nc1ccccc1C(=O)O)c1ccco1 +506592,O=C(Nc1ccccc1C(=O)O)c1ccco1,230.04588,[M-H]-,30.0,test,O=C(Nc1ccccc1C(=O)O)c1ccco1 +506593,O=C(Nc1ccccc1C(=O)O)c1ccco1,230.04588,[M-H]-,20.0,test,O=C(Nc1ccccc1C(=O)O)c1ccco1 +506594,O=C(Nc1ccccc1C(=O)O)c1ccco1,230.04588,[M-H]-,60.0,test,O=C(Nc1ccccc1C(=O)O)c1ccco1 +506595,O=C(Nc1ccccc1C(=O)O)c1ccco1,230.04588,[M-H]-,30.0,test,O=C(Nc1ccccc1C(=O)O)c1ccco1 +506596,O=C(Nc1ccccc1C(=O)O)c1ccco1,230.04588,[M-H]-,20.0,test,O=C(Nc1ccccc1C(=O)O)c1ccco1 +506597,C=CCN1C(=O)c2c(cc(C(=O)O)cc2)C1=O,230.04588,[M-H]-,20.0,test,C=CCN1C(=O)c2ccc(C(=O)O)cc2C1=O +506598,C=CCN1C(=O)c2c(cc(C(=O)O)cc2)C1=O,230.04588,[M-H]-,20.0,test,C=CCN1C(=O)c2ccc(C(=O)O)cc2C1=O +506599,C=CCN1C(=O)c2c(cc(C(=O)O)cc2)C1=O,230.04588,[M-H]-,60.0,test,C=CCN1C(=O)c2ccc(C(=O)O)cc2C1=O +506600,C=CCN1C(=O)c2c(cc(C(=O)O)cc2)C1=O,230.04588,[M-H]-,15.0,test,C=CCN1C(=O)c2ccc(C(=O)O)cc2C1=O +506601,C=CCN1C(=O)c2c(cc(C(=O)O)cc2)C1=O,230.04588,[M-H]-,20.0,test,C=CCN1C(=O)c2ccc(C(=O)O)cc2C1=O +506602,C=CCN1C(=O)c2c(cc(C(=O)O)cc2)C1=O,230.04588,[M-H]-,60.0,test,C=CCN1C(=O)c2ccc(C(=O)O)cc2C1=O +506603,C=CCN1C(=O)c2c(cc(C(=O)O)cc2)C1=O,230.04588,[M-H]-,15.0,test,C=CCN1C(=O)c2ccc(C(=O)O)cc2C1=O +506604,C=CCN1C(=O)c2c(cc(C(=O)O)cc2)C1=O,230.04588,[M-H]-,20.0,test,C=CCN1C(=O)c2ccc(C(=O)O)cc2C1=O +506605,O=C(O)c1noc(-c2cc3c(cc2)OCC3)c1,232.06043,[M+H]+,20.0,test,O=C(O)c1cc(-c2ccc3c(c2)CCO3)on1 +506606,O=C(O)c1noc(-c2cc3c(cc2)OCC3)c1,232.06043,[M+H]+,20.0,test,O=C(O)c1cc(-c2ccc3c(c2)CCO3)on1 +506607,O=C(O)c1noc(-c2cc3c(cc2)OCC3)c1,232.06043,[M+H]+,60.0,test,O=C(O)c1cc(-c2ccc3c(c2)CCO3)on1 +506608,O=C(O)c1noc(-c2cc3c(cc2)OCC3)c1,232.06043,[M+H]+,20.0,test,O=C(O)c1cc(-c2ccc3c(c2)CCO3)on1 +506609,O=C(O)c1noc(-c2cc3c(cc2)OCC3)c1,232.06043,[M+H]+,45.0,test,O=C(O)c1cc(-c2ccc3c(c2)CCO3)on1 +506610,O=C(O)c1cc(NC(=O)c2ccco2)ccc1,214.04987,[M+H-H2O]+,20.0,test,O=C(O)c1cccc(NC(=O)c2ccco2)c1 +506611,O=C(O)c1cc(NC(=O)c2ccco2)ccc1,214.04987,[M+H-H2O]+,60.0,test,O=C(O)c1cccc(NC(=O)c2ccco2)c1 +506612,O=C(O)c1cc(NC(=O)c2ccco2)ccc1,214.04987,[M+H-H2O]+,30.0,test,O=C(O)c1cccc(NC(=O)c2ccco2)c1 +506613,O=C(O)c1cc(NC(=O)c2ccco2)ccc1,214.04987,[M+H-H2O]+,20.0,test,O=C(O)c1cccc(NC(=O)c2ccco2)c1 +506614,O=C(O)c1cc(NC(=O)c2ccco2)ccc1,232.06043,[M+H]+,20.0,test,O=C(O)c1cccc(NC(=O)c2ccco2)c1 +506615,O=C(O)c1cc(NC(=O)c2ccco2)ccc1,232.06043,[M+H]+,20.0,test,O=C(O)c1cccc(NC(=O)c2ccco2)c1 +506616,O=C(O)c1cc(NC(=O)c2ccco2)ccc1,232.06043,[M+H]+,60.0,test,O=C(O)c1cccc(NC(=O)c2ccco2)c1 +506617,O=C(O)c1cc(NC(=O)c2ccco2)ccc1,232.06043,[M+H]+,30.0,test,O=C(O)c1cccc(NC(=O)c2ccco2)c1 +506618,O=C(O)c1cc(NC(=O)c2ccco2)ccc1,232.06043,[M+H]+,20.0,test,O=C(O)c1cccc(NC(=O)c2ccco2)c1 +506619,O=C(O)c1cc(NC(=O)c2ccco2)ccc1,232.06043,[M+H]+,60.0,test,O=C(O)c1cccc(NC(=O)c2ccco2)c1 +506620,O=C(O)c1cc(NC(=O)c2ccco2)ccc1,232.06043,[M+H]+,30.0,test,O=C(O)c1cccc(NC(=O)c2ccco2)c1 +506621,O=C(O)c1cc(NC(=O)c2ccco2)ccc1,232.06043,[M+H]+,20.0,test,O=C(O)c1cccc(NC(=O)c2ccco2)c1 +506622,O=C(Nc1ccccc1C(=O)O)c1ccco1,232.06043,[M+H]+,20.0,test,O=C(Nc1ccccc1C(=O)O)c1ccco1 +506623,O=C(Nc1ccccc1C(=O)O)c1ccco1,232.06043,[M+H]+,20.0,test,O=C(Nc1ccccc1C(=O)O)c1ccco1 +506624,O=C(Nc1ccccc1C(=O)O)c1ccco1,232.06043,[M+H]+,60.0,test,O=C(Nc1ccccc1C(=O)O)c1ccco1 +506625,O=C(Nc1ccccc1C(=O)O)c1ccco1,232.06043,[M+H]+,15.0,test,O=C(Nc1ccccc1C(=O)O)c1ccco1 +506626,O=C(Nc1ccccc1C(=O)O)c1ccco1,232.06043,[M+H]+,20.0,test,O=C(Nc1ccccc1C(=O)O)c1ccco1 +506627,O=C(O)CSc1cccnc1Sc1ccc(Cl)cc1,309.97687,[M-H]-,20.0,test,O=C(O)CSc1cccnc1Sc1ccc(Cl)cc1 +506628,O=C(O)CSc1cccnc1Sc1ccc(Cl)cc1,309.97687,[M-H]-,20.0,test,O=C(O)CSc1cccnc1Sc1ccc(Cl)cc1 +506629,O=C(O)CSc1cccnc1Sc1ccc(Cl)cc1,309.97687,[M-H]-,60.0,test,O=C(O)CSc1cccnc1Sc1ccc(Cl)cc1 +506630,O=C(O)CSc1cccnc1Sc1ccc(Cl)cc1,309.97687,[M-H]-,15.0,test,O=C(O)CSc1cccnc1Sc1ccc(Cl)cc1 +506631,O=C(O)CSc1cccnc1Sc1ccc(Cl)cc1,309.97687,[M-H]-,20.0,test,O=C(O)CSc1cccnc1Sc1ccc(Cl)cc1 +506632,O=C(O)CSc1cccnc1Sc1ccc(Cl)cc1,311.99142,[M+H]+,20.0,test,O=C(O)CSc1cccnc1Sc1ccc(Cl)cc1 +506633,O=C(O)CSc1cccnc1Sc1ccc(Cl)cc1,311.99142,[M+H]+,20.0,test,O=C(O)CSc1cccnc1Sc1ccc(Cl)cc1 +506634,O=C(O)CSc1cccnc1Sc1ccc(Cl)cc1,311.99142,[M+H]+,60.0,test,O=C(O)CSc1cccnc1Sc1ccc(Cl)cc1 +506635,O=C(O)CSc1cccnc1Sc1ccc(Cl)cc1,311.99142,[M+H]+,15.0,test,O=C(O)CSc1cccnc1Sc1ccc(Cl)cc1 +506636,O=C(O)CSc1cccnc1Sc1ccc(Cl)cc1,311.99142,[M+H]+,20.0,test,O=C(O)CSc1cccnc1Sc1ccc(Cl)cc1 +506637,O=c1cc(O)cc(/C=C/c2cc(O)c(O)cc2)o1,245.04555,[M-H]-,20.0,test,O=c1cc(O)cc(/C=C/c2ccc(O)c(O)c2)o1 +506638,O=c1cc(O)cc(/C=C/c2cc(O)c(O)cc2)o1,245.04555,[M-H]-,20.0,test,O=c1cc(O)cc(/C=C/c2ccc(O)c(O)c2)o1 +506639,O=c1cc(O)cc(/C=C/c2cc(O)c(O)cc2)o1,245.04555,[M-H]-,60.0,test,O=c1cc(O)cc(/C=C/c2ccc(O)c(O)c2)o1 +506640,O=c1cc(O)cc(/C=C/c2cc(O)c(O)cc2)o1,245.04555,[M-H]-,30.0,test,O=c1cc(O)cc(/C=C/c2ccc(O)c(O)c2)o1 +506641,O=c1cc(O)cc(/C=C/c2cc(O)c(O)cc2)o1,245.04555,[M-H]-,20.0,test,O=c1cc(O)cc(/C=C/c2ccc(O)c(O)c2)o1 +506642,O=c1cc(O)cc(/C=C/c2cc(O)c(O)cc2)o1,247.0601,[M+H]+,20.0,test,O=c1cc(O)cc(/C=C/c2ccc(O)c(O)c2)o1 +506643,O=c1cc(O)cc(/C=C/c2cc(O)c(O)cc2)o1,247.0601,[M+H]+,20.0,test,O=c1cc(O)cc(/C=C/c2ccc(O)c(O)c2)o1 +506644,O=c1cc(O)cc(/C=C/c2cc(O)c(O)cc2)o1,247.0601,[M+H]+,60.0,test,O=c1cc(O)cc(/C=C/c2ccc(O)c(O)c2)o1 +506645,O=c1cc(O)cc(/C=C/c2cc(O)c(O)cc2)o1,247.0601,[M+H]+,30.0,test,O=c1cc(O)cc(/C=C/c2ccc(O)c(O)c2)o1 +506646,O=c1cc(O)cc(/C=C/c2cc(O)c(O)cc2)o1,247.0601,[M+H]+,20.0,test,O=c1cc(O)cc(/C=C/c2ccc(O)c(O)c2)o1 +506647,COc1c2ccoc2c(OC)c2c1ccc(=O)o2,247.0601,[M+H]+,20.0,test,COc1c2ccoc2c(OC)c2oc(=O)ccc12 +506648,COc1c2ccoc2c(OC)c2c1ccc(=O)o2,247.0601,[M+H]+,20.0,test,COc1c2ccoc2c(OC)c2oc(=O)ccc12 +506649,COc1c2ccoc2c(OC)c2c1ccc(=O)o2,247.0601,[M+H]+,60.0,test,COc1c2ccoc2c(OC)c2oc(=O)ccc12 +506650,COc1c2ccoc2c(OC)c2c1ccc(=O)o2,247.0601,[M+H]+,20.0,test,COc1c2ccoc2c(OC)c2oc(=O)ccc12 +506651,COc1c2ccoc2c(OC)c2c1ccc(=O)o2,247.0601,[M+H]+,45.0,test,COc1c2ccoc2c(OC)c2oc(=O)ccc12 +506652,O=C(c1cc(O)ccc1)c1c(O)cc(O)cc1O,245.04555,[M-H]-,20.0,test,O=C(c1cccc(O)c1)c1c(O)cc(O)cc1O +506653,O=C(c1cc(O)ccc1)c1c(O)cc(O)cc1O,245.04555,[M-H]-,20.0,test,O=C(c1cccc(O)c1)c1c(O)cc(O)cc1O +506654,O=C(c1cc(O)ccc1)c1c(O)cc(O)cc1O,245.04555,[M-H]-,60.0,test,O=C(c1cccc(O)c1)c1c(O)cc(O)cc1O +506655,O=C(c1cc(O)ccc1)c1c(O)cc(O)cc1O,245.04555,[M-H]-,20.0,test,O=C(c1cccc(O)c1)c1c(O)cc(O)cc1O +506656,O=C(c1cc(O)ccc1)c1c(O)cc(O)cc1O,245.04555,[M-H]-,45.0,test,O=C(c1cccc(O)c1)c1c(O)cc(O)cc1O +506657,COc1c2ccoc2c(OC)c2c1ccc(=O)o2,247.0601,[M+H]+,20.0,test,COc1c2ccoc2c(OC)c2oc(=O)ccc12 +506658,COc1c2ccoc2c(OC)c2c1ccc(=O)o2,247.0601,[M+H]+,20.0,test,COc1c2ccoc2c(OC)c2oc(=O)ccc12 +506659,COc1c2ccoc2c(OC)c2c1ccc(=O)o2,247.0601,[M+H]+,30.0,test,COc1c2ccoc2c(OC)c2oc(=O)ccc12 +506660,COc1c2ccoc2c(OC)c2c1ccc(=O)o2,247.0601,[M+H]+,60.0,test,COc1c2ccoc2c(OC)c2oc(=O)ccc12 +506661,COc1c2ccoc2c(OC)c2c1ccc(=O)o2,247.0601,[M+H]+,20.0,test,COc1c2ccoc2c(OC)c2oc(=O)ccc12 +506662,COc1c2ccoc2c(OC)c2c1ccc(=O)o2,247.0601,[M+H]+,45.0,test,COc1c2ccoc2c(OC)c2oc(=O)ccc12 +506663,COc1c2ccoc2c(OC)c2c1ccc(=O)o2,247.0601,[M+H]+,60.0,test,COc1c2ccoc2c(OC)c2oc(=O)ccc12 +506664,COc1c2ccoc2c(OC)c2c1ccc(=O)o2,247.0601,[M+H]+,20.0,test,COc1c2ccoc2c(OC)c2oc(=O)ccc12 +506665,O=C(c1ccc(O)cc1)c1c(O)cc(O)cc1O,245.04555,[M-H]-,20.0,test,O=C(c1ccc(O)cc1)c1c(O)cc(O)cc1O +506666,O=C(c1ccc(O)cc1)c1c(O)cc(O)cc1O,245.04555,[M-H]-,20.0,test,O=C(c1ccc(O)cc1)c1c(O)cc(O)cc1O +506667,O=C(c1ccc(O)cc1)c1c(O)cc(O)cc1O,245.04555,[M-H]-,60.0,test,O=C(c1ccc(O)cc1)c1c(O)cc(O)cc1O +506668,O=C(c1ccc(O)cc1)c1c(O)cc(O)cc1O,245.04555,[M-H]-,30.0,test,O=C(c1ccc(O)cc1)c1c(O)cc(O)cc1O +506669,O=C(c1ccc(O)cc1)c1c(O)cc(O)cc1O,245.04555,[M-H]-,20.0,test,O=C(c1ccc(O)cc1)c1c(O)cc(O)cc1O +506670,O=C(c1ccc(O)cc1)c1c(O)cc(O)cc1O,245.04555,[M-H]-,30.0,test,O=C(c1ccc(O)cc1)c1c(O)cc(O)cc1O +506671,O=C(c1ccc(O)cc1)c1c(O)cc(O)cc1O,245.04555,[M-H]-,20.0,test,O=C(c1ccc(O)cc1)c1c(O)cc(O)cc1O +506672,O=C(c1ccc(O)cc1)c1c(O)cc(O)cc1O,245.04555,[M-H]-,60.0,test,O=C(c1ccc(O)cc1)c1c(O)cc(O)cc1O +506673,S=C(NCc1ccncc1)Nc1ccc(Cl)cc1Cl,309.9978,[M-H]-,20.0,test,S=C(NCc1ccncc1)Nc1ccc(Cl)cc1Cl +506674,S=C(NCc1ccncc1)Nc1ccc(Cl)cc1Cl,309.9978,[M-H]-,20.0,test,S=C(NCc1ccncc1)Nc1ccc(Cl)cc1Cl +506675,S=C(NCc1ccncc1)Nc1ccc(Cl)cc1Cl,309.9978,[M-H]-,60.0,test,S=C(NCc1ccncc1)Nc1ccc(Cl)cc1Cl +506676,S=C(NCc1ccncc1)Nc1ccc(Cl)cc1Cl,309.9978,[M-H]-,15.0,test,S=C(NCc1ccncc1)Nc1ccc(Cl)cc1Cl +506677,S=C(NCc1ccncc1)Nc1ccc(Cl)cc1Cl,309.9978,[M-H]-,20.0,test,S=C(NCc1ccncc1)Nc1ccc(Cl)cc1Cl +506678,S=C(NCc1ccncc1)Nc1ccc(Cl)cc1Cl,309.9978,[M-H]-,15.0,test,S=C(NCc1ccncc1)Nc1ccc(Cl)cc1Cl +506679,S=C(NCc1ccncc1)Nc1ccc(Cl)cc1Cl,309.9978,[M-H]-,20.0,test,S=C(NCc1ccncc1)Nc1ccc(Cl)cc1Cl +506680,S=C(NCc1ccncc1)Nc1ccc(Cl)cc1Cl,309.9978,[M-H]-,60.0,test,S=C(NCc1ccncc1)Nc1ccc(Cl)cc1Cl +506681,S=C(NCc1ccncc1)Nc1ccc(Cl)cc1Cl,345.97447,[M+Cl]-,20.0,test,S=C(NCc1ccncc1)Nc1ccc(Cl)cc1Cl +506682,S=C(NCc1ccncc1)Nc1ccc(Cl)cc1Cl,345.97447,[M+Cl]-,20.0,test,S=C(NCc1ccncc1)Nc1ccc(Cl)cc1Cl +506683,S=C(NCc1ccncc1)Nc1ccc(Cl)cc1Cl,345.97447,[M+Cl]-,60.0,test,S=C(NCc1ccncc1)Nc1ccc(Cl)cc1Cl +506684,S=C(NCc1ccncc1)Nc1ccc(Cl)cc1Cl,345.97447,[M+Cl]-,15.0,test,S=C(NCc1ccncc1)Nc1ccc(Cl)cc1Cl +506685,S=C(NCc1ccncc1)Nc1ccc(Cl)cc1Cl,345.97447,[M+Cl]-,20.0,test,S=C(NCc1ccncc1)Nc1ccc(Cl)cc1Cl +506686,SC(=NCc1cccnc1)Nc1ccc(Cl)c(Cl)c1,309.9978,[M-H]-,20.0,test,SC(=NCc1cccnc1)Nc1ccc(Cl)c(Cl)c1 +506687,SC(=NCc1cccnc1)Nc1ccc(Cl)c(Cl)c1,309.9978,[M-H]-,20.0,test,SC(=NCc1cccnc1)Nc1ccc(Cl)c(Cl)c1 +506688,SC(=NCc1cccnc1)Nc1ccc(Cl)c(Cl)c1,309.9978,[M-H]-,60.0,test,SC(=NCc1cccnc1)Nc1ccc(Cl)c(Cl)c1 +506689,SC(=NCc1cccnc1)Nc1ccc(Cl)c(Cl)c1,309.9978,[M-H]-,30.0,test,SC(=NCc1cccnc1)Nc1ccc(Cl)c(Cl)c1 +506690,SC(=NCc1cccnc1)Nc1ccc(Cl)c(Cl)c1,309.9978,[M-H]-,20.0,test,SC(=NCc1cccnc1)Nc1ccc(Cl)c(Cl)c1 +506691,SC(=NCc1cccnc1)Nc1ccc(Cl)c(Cl)c1,309.9978,[M-H]-,20.0,test,SC(=NCc1cccnc1)Nc1ccc(Cl)c(Cl)c1 +506692,SC(=NCc1cccnc1)Nc1ccc(Cl)c(Cl)c1,309.9978,[M-H]-,30.0,test,SC(=NCc1cccnc1)Nc1ccc(Cl)c(Cl)c1 +506693,SC(=NCc1cccnc1)Nc1ccc(Cl)c(Cl)c1,309.9978,[M-H]-,60.0,test,SC(=NCc1cccnc1)Nc1ccc(Cl)c(Cl)c1 +506694,SC(=NCc1cccnc1)Nc1ccc(Cl)c(Cl)c1,345.97447,[M+Cl]-,20.0,test,SC(=NCc1cccnc1)Nc1ccc(Cl)c(Cl)c1 +506695,SC(=NCc1cccnc1)Nc1ccc(Cl)c(Cl)c1,345.97447,[M+Cl]-,20.0,test,SC(=NCc1cccnc1)Nc1ccc(Cl)c(Cl)c1 +506696,SC(=NCc1cccnc1)Nc1ccc(Cl)c(Cl)c1,345.97447,[M+Cl]-,15.0,test,SC(=NCc1cccnc1)Nc1ccc(Cl)c(Cl)c1 +506697,SC(=NCc1cccnc1)Nc1ccc(Cl)c(Cl)c1,345.97447,[M+Cl]-,20.0,test,SC(=NCc1cccnc1)Nc1ccc(Cl)c(Cl)c1 +506698,S=C(NCc1ccncc1)Nc1ccc(Cl)cc1Cl,312.01235,[M+H]+,20.0,test,S=C(NCc1ccncc1)Nc1ccc(Cl)cc1Cl +506699,S=C(NCc1ccncc1)Nc1ccc(Cl)cc1Cl,312.01235,[M+H]+,20.0,test,S=C(NCc1ccncc1)Nc1ccc(Cl)cc1Cl +506700,S=C(NCc1ccncc1)Nc1ccc(Cl)cc1Cl,312.01235,[M+H]+,60.0,test,S=C(NCc1ccncc1)Nc1ccc(Cl)cc1Cl +506701,S=C(NCc1ccncc1)Nc1ccc(Cl)cc1Cl,312.01235,[M+H]+,30.0,test,S=C(NCc1ccncc1)Nc1ccc(Cl)cc1Cl +506702,S=C(NCc1ccncc1)Nc1ccc(Cl)cc1Cl,312.01235,[M+H]+,20.0,test,S=C(NCc1ccncc1)Nc1ccc(Cl)cc1Cl +506703,S=C(NCc1ccncc1)Nc1ccc(Cl)cc1Cl,312.01235,[M+H]+,60.0,test,S=C(NCc1ccncc1)Nc1ccc(Cl)cc1Cl +506704,S=C(NCc1ccncc1)Nc1ccc(Cl)cc1Cl,312.01235,[M+H]+,30.0,test,S=C(NCc1ccncc1)Nc1ccc(Cl)cc1Cl +506705,S=C(NCc1ccncc1)Nc1ccc(Cl)cc1Cl,312.01235,[M+H]+,20.0,test,S=C(NCc1ccncc1)Nc1ccc(Cl)cc1Cl +506706,SC(=NCc1cccnc1)Nc1ccc(Cl)c(Cl)c1,312.01235,[M+H]+,20.0,test,SC(=NCc1cccnc1)Nc1ccc(Cl)c(Cl)c1 +506707,SC(=NCc1cccnc1)Nc1ccc(Cl)c(Cl)c1,312.01235,[M+H]+,20.0,test,SC(=NCc1cccnc1)Nc1ccc(Cl)c(Cl)c1 +506708,SC(=NCc1cccnc1)Nc1ccc(Cl)c(Cl)c1,312.01235,[M+H]+,60.0,test,SC(=NCc1cccnc1)Nc1ccc(Cl)c(Cl)c1 +506709,SC(=NCc1cccnc1)Nc1ccc(Cl)c(Cl)c1,312.01235,[M+H]+,30.0,test,SC(=NCc1cccnc1)Nc1ccc(Cl)c(Cl)c1 +506710,SC(=NCc1cccnc1)Nc1ccc(Cl)c(Cl)c1,312.01235,[M+H]+,20.0,test,SC(=NCc1cccnc1)Nc1ccc(Cl)c(Cl)c1 +506711,SC(=NCc1cccnc1)Nc1ccc(Cl)c(Cl)c1,312.01235,[M+H]+,60.0,test,SC(=NCc1cccnc1)Nc1ccc(Cl)c(Cl)c1 +506712,SC(=NCc1cccnc1)Nc1ccc(Cl)c(Cl)c1,312.01235,[M+H]+,30.0,test,SC(=NCc1cccnc1)Nc1ccc(Cl)c(Cl)c1 +506713,SC(=NCc1cccnc1)Nc1ccc(Cl)c(Cl)c1,312.01235,[M+H]+,20.0,test,SC(=NCc1cccnc1)Nc1ccc(Cl)c(Cl)c1 +506714,Cn1c(Nc2ccc(Cl)c(C(F)(F)F)c2)cc(=O)n(C)c1=O,332.04191,[M-H]-,20.0,test,Cn1c(Nc2ccc(Cl)c(C(F)(F)F)c2)cc(=O)n(C)c1=O +506715,Cn1c(Nc2ccc(Cl)c(C(F)(F)F)c2)cc(=O)n(C)c1=O,332.04191,[M-H]-,20.0,test,Cn1c(Nc2ccc(Cl)c(C(F)(F)F)c2)cc(=O)n(C)c1=O +506716,Cn1c(Nc2ccc(Cl)c(C(F)(F)F)c2)cc(=O)n(C)c1=O,332.04191,[M-H]-,45.0,test,Cn1c(Nc2ccc(Cl)c(C(F)(F)F)c2)cc(=O)n(C)c1=O +506717,Cn1c(Nc2ccc(Cl)c(C(F)(F)F)c2)cc(=O)n(C)c1=O,332.04191,[M-H]-,60.0,test,Cn1c(Nc2ccc(Cl)c(C(F)(F)F)c2)cc(=O)n(C)c1=O +506718,Cn1c(Nc2ccc(Cl)c(C(F)(F)F)c2)cc(=O)n(C)c1=O,332.04191,[M-H]-,20.0,test,Cn1c(Nc2ccc(Cl)c(C(F)(F)F)c2)cc(=O)n(C)c1=O +506719,Cn1c(Nc2ccc(Cl)c(C(F)(F)F)c2)cc(=O)n(C)c1=O,332.04191,[M-H]-,60.0,test,Cn1c(Nc2ccc(Cl)c(C(F)(F)F)c2)cc(=O)n(C)c1=O +506720,Cn1c(Nc2ccc(Cl)c(C(F)(F)F)c2)cc(=O)n(C)c1=O,332.04191,[M-H]-,20.0,test,Cn1c(Nc2ccc(Cl)c(C(F)(F)F)c2)cc(=O)n(C)c1=O +506721,Cn1c(Nc2ccc(Cl)c(C(F)(F)F)c2)cc(=O)n(C)c1=O,368.01859,[M+Cl]-,20.0,test,Cn1c(Nc2ccc(Cl)c(C(F)(F)F)c2)cc(=O)n(C)c1=O +506722,Cn1c(Nc2ccc(Cl)c(C(F)(F)F)c2)cc(=O)n(C)c1=O,368.01859,[M+Cl]-,20.0,test,Cn1c(Nc2ccc(Cl)c(C(F)(F)F)c2)cc(=O)n(C)c1=O +506723,Cn1c(Nc2ccc(Cl)c(C(F)(F)F)c2)cc(=O)n(C)c1=O,368.01859,[M+Cl]-,60.0,test,Cn1c(Nc2ccc(Cl)c(C(F)(F)F)c2)cc(=O)n(C)c1=O +506724,Cn1c(Nc2ccc(Cl)c(C(F)(F)F)c2)cc(=O)n(C)c1=O,334.05647,[M+H]+,20.0,test,Cn1c(Nc2ccc(Cl)c(C(F)(F)F)c2)cc(=O)n(C)c1=O +506725,Cn1c(Nc2ccc(Cl)c(C(F)(F)F)c2)cc(=O)n(C)c1=O,334.05647,[M+H]+,20.0,test,Cn1c(Nc2ccc(Cl)c(C(F)(F)F)c2)cc(=O)n(C)c1=O +506726,Cn1c(Nc2ccc(Cl)c(C(F)(F)F)c2)cc(=O)n(C)c1=O,334.05647,[M+H]+,60.0,test,Cn1c(Nc2ccc(Cl)c(C(F)(F)F)c2)cc(=O)n(C)c1=O +506727,Cn1c(Nc2ccc(Cl)c(C(F)(F)F)c2)cc(=O)n(C)c1=O,334.05647,[M+H]+,20.0,test,Cn1c(Nc2ccc(Cl)c(C(F)(F)F)c2)cc(=O)n(C)c1=O +506728,Cn1c(Nc2ccc(Cl)c(C(F)(F)F)c2)cc(=O)n(C)c1=O,334.05647,[M+H]+,60.0,test,Cn1c(Nc2ccc(Cl)c(C(F)(F)F)c2)cc(=O)n(C)c1=O +506729,Cn1c(Nc2ccc(Cl)c(C(F)(F)F)c2)cc(=O)n(C)c1=O,334.05647,[M+H]+,20.0,test,Cn1c(Nc2ccc(Cl)c(C(F)(F)F)c2)cc(=O)n(C)c1=O +506730,O=c1cc(CSCc2cccc(C(F)(F)F)c2)[nH]c(=O)[nH]1,315.04206,[M-H]-,20.0,test,O=c1cc(CSCc2cccc(C(F)(F)F)c2)[nH]c(=O)[nH]1 +506731,O=c1cc(CSCc2cccc(C(F)(F)F)c2)[nH]c(=O)[nH]1,315.04206,[M-H]-,20.0,test,O=c1cc(CSCc2cccc(C(F)(F)F)c2)[nH]c(=O)[nH]1 +506732,O=c1cc(CSCc2cccc(C(F)(F)F)c2)[nH]c(=O)[nH]1,315.04206,[M-H]-,60.0,test,O=c1cc(CSCc2cccc(C(F)(F)F)c2)[nH]c(=O)[nH]1 +506733,O=c1cc(CSCc2cccc(C(F)(F)F)c2)[nH]c(=O)[nH]1,315.04206,[M-H]-,15.0,test,O=c1cc(CSCc2cccc(C(F)(F)F)c2)[nH]c(=O)[nH]1 +506734,O=c1cc(CSCc2cccc(C(F)(F)F)c2)[nH]c(=O)[nH]1,315.04206,[M-H]-,20.0,test,O=c1cc(CSCc2cccc(C(F)(F)F)c2)[nH]c(=O)[nH]1 +506735,O=c1cc(CSCc2cccc(C(F)(F)F)c2)[nH]c(=O)[nH]1,315.04206,[M-H]-,20.0,test,O=c1cc(CSCc2cccc(C(F)(F)F)c2)[nH]c(=O)[nH]1 +506736,O=c1cc(CSCc2cccc(C(F)(F)F)c2)[nH]c(=O)[nH]1,315.04206,[M-H]-,15.0,test,O=c1cc(CSCc2cccc(C(F)(F)F)c2)[nH]c(=O)[nH]1 +506737,O=c1cc(CSCc2cccc(C(F)(F)F)c2)[nH]c(=O)[nH]1,315.04206,[M-H]-,60.0,test,O=c1cc(CSCc2cccc(C(F)(F)F)c2)[nH]c(=O)[nH]1 +506738,O=c1cc(CSCc2cccc(C(F)(F)F)c2)[nH]c(=O)[nH]1,317.05661,[M+H]+,20.0,test,O=c1cc(CSCc2cccc(C(F)(F)F)c2)[nH]c(=O)[nH]1 +506739,O=c1cc(CSCc2cccc(C(F)(F)F)c2)[nH]c(=O)[nH]1,317.05661,[M+H]+,20.0,test,O=c1cc(CSCc2cccc(C(F)(F)F)c2)[nH]c(=O)[nH]1 +506740,O=c1cc(CSCc2cccc(C(F)(F)F)c2)[nH]c(=O)[nH]1,317.05661,[M+H]+,60.0,test,O=c1cc(CSCc2cccc(C(F)(F)F)c2)[nH]c(=O)[nH]1 +506741,O=c1cc(CSCc2cccc(C(F)(F)F)c2)[nH]c(=O)[nH]1,317.05661,[M+H]+,30.0,test,O=c1cc(CSCc2cccc(C(F)(F)F)c2)[nH]c(=O)[nH]1 +506742,O=c1cc(CSCc2cccc(C(F)(F)F)c2)[nH]c(=O)[nH]1,317.05661,[M+H]+,20.0,test,O=c1cc(CSCc2cccc(C(F)(F)F)c2)[nH]c(=O)[nH]1 +506743,Cn1ncc2c1nnn(CC(=O)Nc1cc(F)ccc1)c2=O,301.08548,[M-H]-,20.0,test,Cn1ncc2c(=O)n(CC(=O)Nc3cccc(F)c3)nnc21 +506744,Cn1ncc2c1nnn(CC(=O)Nc1cc(F)ccc1)c2=O,301.08548,[M-H]-,20.0,test,Cn1ncc2c(=O)n(CC(=O)Nc3cccc(F)c3)nnc21 +506745,Cn1ncc2c1nnn(CC(=O)Nc1cc(F)ccc1)c2=O,301.08548,[M-H]-,60.0,test,Cn1ncc2c(=O)n(CC(=O)Nc3cccc(F)c3)nnc21 +506746,Cn1ncc2c1nnn(CC(=O)Nc1cc(F)ccc1)c2=O,301.08548,[M-H]-,30.0,test,Cn1ncc2c(=O)n(CC(=O)Nc3cccc(F)c3)nnc21 +506747,Cn1ncc2c1nnn(CC(=O)Nc1cc(F)ccc1)c2=O,301.08548,[M-H]-,20.0,test,Cn1ncc2c(=O)n(CC(=O)Nc3cccc(F)c3)nnc21 +506748,Cc1c(-c2nc3ccccc3n2CC(=O)O)scn1,272.04992,[M-H]-,20.0,test,Cc1ncsc1-c1nc2ccccc2n1CC(=O)O +506749,Cc1c(-c2nc3ccccc3n2CC(=O)O)scn1,272.04992,[M-H]-,20.0,test,Cc1ncsc1-c1nc2ccccc2n1CC(=O)O +506750,Cc1c(-c2nc3ccccc3n2CC(=O)O)scn1,272.04992,[M-H]-,60.0,test,Cc1ncsc1-c1nc2ccccc2n1CC(=O)O +506751,Cc1c(-c2nc3ccccc3n2CC(=O)O)scn1,272.04992,[M-H]-,15.0,test,Cc1ncsc1-c1nc2ccccc2n1CC(=O)O +506752,Cc1c(-c2nc3ccccc3n2CC(=O)O)scn1,272.04992,[M-H]-,20.0,test,Cc1ncsc1-c1nc2ccccc2n1CC(=O)O +506753,Cc1c(-c2nc3ccccc3n2CC(=O)O)scn1,272.04992,[M-H]-,60.0,test,Cc1ncsc1-c1nc2ccccc2n1CC(=O)O +506754,Cc1c(-c2nc3ccccc3n2CC(=O)O)scn1,272.04992,[M-H]-,15.0,test,Cc1ncsc1-c1nc2ccccc2n1CC(=O)O +506755,Cc1c(-c2nc3ccccc3n2CC(=O)O)scn1,272.04992,[M-H]-,20.0,test,Cc1ncsc1-c1nc2ccccc2n1CC(=O)O +506756,Cc1c(-c2nc3ccccc3n2CC(=O)O)scn1,274.06447,[M+H]+,20.0,test,Cc1ncsc1-c1nc2ccccc2n1CC(=O)O +506757,Cc1c(-c2nc3ccccc3n2CC(=O)O)scn1,274.06447,[M+H]+,20.0,test,Cc1ncsc1-c1nc2ccccc2n1CC(=O)O +506758,Cc1c(-c2nc3ccccc3n2CC(=O)O)scn1,274.06447,[M+H]+,60.0,test,Cc1ncsc1-c1nc2ccccc2n1CC(=O)O +506759,Cc1c(-c2nc3ccccc3n2CC(=O)O)scn1,274.06447,[M+H]+,20.0,test,Cc1ncsc1-c1nc2ccccc2n1CC(=O)O +506760,Cc1c(-c2nc3ccccc3n2CC(=O)O)scn1,274.06447,[M+H]+,60.0,test,Cc1ncsc1-c1nc2ccccc2n1CC(=O)O +506761,Cc1c(-c2nc3ccccc3n2CC(=O)O)scn1,274.06447,[M+H]+,20.0,test,Cc1ncsc1-c1nc2ccccc2n1CC(=O)O +506762,CN1C(C(=O)Nc2ccccn2)=C(O)c2c(ccs2)S1(=O)=O,336.01182,[M-H]-,20.0,test,CN1C(C(=O)Nc2ccccn2)=C(O)c2sccc2S1(=O)=O +506763,CN1C(C(=O)Nc2ccccn2)=C(O)c2c(ccs2)S1(=O)=O,336.01182,[M-H]-,20.0,test,CN1C(C(=O)Nc2ccccn2)=C(O)c2sccc2S1(=O)=O +506764,CN1C(C(=O)Nc2ccccn2)=C(O)c2c(ccs2)S1(=O)=O,336.01182,[M-H]-,60.0,test,CN1C(C(=O)Nc2ccccn2)=C(O)c2sccc2S1(=O)=O +506765,CN1C(C(=O)Nc2ccccn2)=C(O)c2c(ccs2)S1(=O)=O,336.01182,[M-H]-,15.0,test,CN1C(C(=O)Nc2ccccn2)=C(O)c2sccc2S1(=O)=O +506766,CN1C(C(=O)Nc2ccccn2)=C(O)c2c(ccs2)S1(=O)=O,336.01182,[M-H]-,20.0,test,CN1C(C(=O)Nc2ccccn2)=C(O)c2sccc2S1(=O)=O +506767,CN1C(C(=O)Nc2ccccn2)=C(O)c2c(ccs2)S1(=O)=O,336.01182,[M-H]-,20.0,test,CN1C(C(=O)Nc2ccccn2)=C(O)c2sccc2S1(=O)=O +506768,CN1C(C(=O)Nc2ccccn2)=C(O)c2c(ccs2)S1(=O)=O,336.01182,[M-H]-,20.0,test,CN1C(C(=O)Nc2ccccn2)=C(O)c2sccc2S1(=O)=O +506769,CN1C(C(=O)Nc2ccccn2)=C(O)c2c(ccs2)S1(=O)=O,336.01182,[M-H]-,60.0,test,CN1C(C(=O)Nc2ccccn2)=C(O)c2sccc2S1(=O)=O +506770,CN1C(C(=O)Nc2ccccn2)=C(O)c2c(ccs2)S1(=O)=O,336.01182,[M-H]-,15.0,test,CN1C(C(=O)Nc2ccccn2)=C(O)c2sccc2S1(=O)=O +506771,CN1C(C(=O)Nc2ccccn2)=C(O)c2c(ccs2)S1(=O)=O,336.01182,[M-H]-,20.0,test,CN1C(C(=O)Nc2ccccn2)=C(O)c2sccc2S1(=O)=O +506772,CN1C(C(=O)Nc2ccccn2)=C(O)c2c(ccs2)S1(=O)=O,336.01182,[M-H]-,60.0,test,CN1C(C(=O)Nc2ccccn2)=C(O)c2sccc2S1(=O)=O +506773,CN1C(C(=O)Nc2ccccn2)=C(O)c2c(ccs2)S1(=O)=O,336.01182,[M-H]-,15.0,test,CN1C(C(=O)Nc2ccccn2)=C(O)c2sccc2S1(=O)=O +506774,CN1C(C(=O)Nc2ccccn2)=C(O)c2c(ccs2)S1(=O)=O,336.01182,[M-H]-,20.0,test,CN1C(C(=O)Nc2ccccn2)=C(O)c2sccc2S1(=O)=O +506775,CN1C(C(=O)Nc2ccccn2)=C(O)c2c(ccs2)S1(=O)=O,338.02637,[M+H]+,20.0,test,CN1C(C(=O)Nc2ccccn2)=C(O)c2sccc2S1(=O)=O +506776,CN1C(C(=O)Nc2ccccn2)=C(O)c2c(ccs2)S1(=O)=O,338.02637,[M+H]+,20.0,test,CN1C(C(=O)Nc2ccccn2)=C(O)c2sccc2S1(=O)=O +506777,CN1C(C(=O)Nc2ccccn2)=C(O)c2c(ccs2)S1(=O)=O,338.02637,[M+H]+,60.0,test,CN1C(C(=O)Nc2ccccn2)=C(O)c2sccc2S1(=O)=O +506778,CN1C(C(=O)Nc2ccccn2)=C(O)c2c(ccs2)S1(=O)=O,338.02637,[M+H]+,30.0,test,CN1C(C(=O)Nc2ccccn2)=C(O)c2sccc2S1(=O)=O +506779,CN1C(C(=O)Nc2ccccn2)=C(O)c2c(ccs2)S1(=O)=O,338.02637,[M+H]+,20.0,test,CN1C(C(=O)Nc2ccccn2)=C(O)c2sccc2S1(=O)=O +506780,O=C(NCc1ccccn1)Nc1nnc(-c2ccco2)o1,284.07891,[M-H]-,20.0,test,O=C(NCc1ccccn1)Nc1nnc(-c2ccco2)o1 +506781,O=C(NCc1ccccn1)Nc1nnc(-c2ccco2)o1,284.07891,[M-H]-,20.0,test,O=C(NCc1ccccn1)Nc1nnc(-c2ccco2)o1 +506782,O=C(NCc1ccccn1)Nc1nnc(-c2ccco2)o1,284.07891,[M-H]-,60.0,test,O=C(NCc1ccccn1)Nc1nnc(-c2ccco2)o1 +506783,O=C(NCc1ccccn1)Nc1nnc(-c2ccco2)o1,284.07891,[M-H]-,30.0,test,O=C(NCc1ccccn1)Nc1nnc(-c2ccco2)o1 +506784,O=C(NCc1ccccn1)Nc1nnc(-c2ccco2)o1,284.07891,[M-H]-,20.0,test,O=C(NCc1ccccn1)Nc1nnc(-c2ccco2)o1 +506785,O=C(NCc1ccccn1)Nc1nnc(-c2ccco2)o1,286.09346,[M+H]+,20.0,test,O=C(NCc1ccccn1)Nc1nnc(-c2ccco2)o1 +506786,O=C(NCc1ccccn1)Nc1nnc(-c2ccco2)o1,286.09346,[M+H]+,20.0,test,O=C(NCc1ccccn1)Nc1nnc(-c2ccco2)o1 +506787,O=C(NCc1ccccn1)Nc1nnc(-c2ccco2)o1,286.09346,[M+H]+,60.0,test,O=C(NCc1ccccn1)Nc1nnc(-c2ccco2)o1 +506788,O=C(NCc1ccccn1)Nc1nnc(-c2ccco2)o1,286.09346,[M+H]+,15.0,test,O=C(NCc1ccccn1)Nc1nnc(-c2ccco2)o1 +506789,O=C(NCc1ccccn1)Nc1nnc(-c2ccco2)o1,286.09346,[M+H]+,20.0,test,O=C(NCc1ccccn1)Nc1nnc(-c2ccco2)o1 +506790,Cc1c(NC(=O)c2ccco2)c(C(=O)O)ccc1,244.06153,[M-H]-,20.0,test,Cc1cccc(C(=O)O)c1NC(=O)c1ccco1 +506791,Cc1c(NC(=O)c2ccco2)c(C(=O)O)ccc1,244.06153,[M-H]-,20.0,test,Cc1cccc(C(=O)O)c1NC(=O)c1ccco1 +506792,Cc1c(NC(=O)c2ccco2)c(C(=O)O)ccc1,244.06153,[M-H]-,60.0,test,Cc1cccc(C(=O)O)c1NC(=O)c1ccco1 +506793,Cc1c(NC(=O)c2ccco2)c(C(=O)O)ccc1,244.06153,[M-H]-,30.0,test,Cc1cccc(C(=O)O)c1NC(=O)c1ccco1 +506794,Cc1c(NC(=O)c2ccco2)c(C(=O)O)ccc1,244.06153,[M-H]-,20.0,test,Cc1cccc(C(=O)O)c1NC(=O)c1ccco1 +506795,Cc1c(NC(=O)c2ccco2)cc(C(=O)O)cc1,244.06153,[M-H]-,20.0,test,Cc1ccc(C(=O)O)cc1NC(=O)c1ccco1 +506796,Cc1c(NC(=O)c2ccco2)cc(C(=O)O)cc1,244.06153,[M-H]-,20.0,test,Cc1ccc(C(=O)O)cc1NC(=O)c1ccco1 +506797,Cc1c(NC(=O)c2ccco2)cc(C(=O)O)cc1,244.06153,[M-H]-,60.0,test,Cc1ccc(C(=O)O)cc1NC(=O)c1ccco1 +506798,Cc1c(NC(=O)c2ccco2)cc(C(=O)O)cc1,244.06153,[M-H]-,30.0,test,Cc1ccc(C(=O)O)cc1NC(=O)c1ccco1 +506799,Cc1c(NC(=O)c2ccco2)cc(C(=O)O)cc1,244.06153,[M-H]-,20.0,test,Cc1ccc(C(=O)O)cc1NC(=O)c1ccco1 +506800,Cc1c(NC(=O)c2ccco2)cc(C(=O)O)cc1,244.06153,[M-H]-,60.0,test,Cc1ccc(C(=O)O)cc1NC(=O)c1ccco1 +506801,Cc1c(NC(=O)c2ccco2)cc(C(=O)O)cc1,244.06153,[M-H]-,30.0,test,Cc1ccc(C(=O)O)cc1NC(=O)c1ccco1 +506802,Cc1c(NC(=O)c2ccco2)cc(C(=O)O)cc1,244.06153,[M-H]-,20.0,test,Cc1ccc(C(=O)O)cc1NC(=O)c1ccco1 +506803,COc1ccccc1-n1cc(C(=O)O)ccc1=O,244.06153,[M-H]-,20.0,test,COc1ccccc1-n1cc(C(=O)O)ccc1=O +506804,COc1ccccc1-n1cc(C(=O)O)ccc1=O,244.06153,[M-H]-,20.0,test,COc1ccccc1-n1cc(C(=O)O)ccc1=O +506805,COc1ccccc1-n1cc(C(=O)O)ccc1=O,244.06153,[M-H]-,60.0,test,COc1ccccc1-n1cc(C(=O)O)ccc1=O +506806,COc1ccccc1-n1cc(C(=O)O)ccc1=O,244.06153,[M-H]-,15.0,test,COc1ccccc1-n1cc(C(=O)O)ccc1=O +506807,COc1ccccc1-n1cc(C(=O)O)ccc1=O,244.06153,[M-H]-,20.0,test,COc1ccccc1-n1cc(C(=O)O)ccc1=O +506808,O=C(NC1(C(=O)O)CC1)c1cc2ccccc2o1,244.06153,[M-H]-,20.0,test,O=C(NC1(C(=O)O)CC1)c1cc2ccccc2o1 +506809,O=C(NC1(C(=O)O)CC1)c1cc2ccccc2o1,244.06153,[M-H]-,20.0,test,O=C(NC1(C(=O)O)CC1)c1cc2ccccc2o1 +506810,O=C(NC1(C(=O)O)CC1)c1cc2ccccc2o1,244.06153,[M-H]-,60.0,test,O=C(NC1(C(=O)O)CC1)c1cc2ccccc2o1 +506811,O=C(NC1(C(=O)O)CC1)c1cc2ccccc2o1,244.06153,[M-H]-,30.0,test,O=C(NC1(C(=O)O)CC1)c1cc2ccccc2o1 +506812,O=C(NC1(C(=O)O)CC1)c1cc2ccccc2o1,244.06153,[M-H]-,20.0,test,O=C(NC1(C(=O)O)CC1)c1cc2ccccc2o1 +506813,O=C(NC1(C(=O)O)CC1)c1cc2ccccc2o1,244.06153,[M-H]-,60.0,test,O=C(NC1(C(=O)O)CC1)c1cc2ccccc2o1 +506814,O=C(NC1(C(=O)O)CC1)c1cc2ccccc2o1,244.06153,[M-H]-,30.0,test,O=C(NC1(C(=O)O)CC1)c1cc2ccccc2o1 +506815,O=C(NC1(C(=O)O)CC1)c1cc2ccccc2o1,244.06153,[M-H]-,20.0,test,O=C(NC1(C(=O)O)CC1)c1cc2ccccc2o1 +506816,COc1ccccc1-c1ccc(C(=O)O)c(=O)[nH]1,244.06153,[M-H]-,20.0,test,COc1ccccc1-c1ccc(C(=O)O)c(=O)[nH]1 +506817,COc1ccccc1-c1ccc(C(=O)O)c(=O)[nH]1,244.06153,[M-H]-,20.0,test,COc1ccccc1-c1ccc(C(=O)O)c(=O)[nH]1 +506818,COc1ccccc1-c1ccc(C(=O)O)c(=O)[nH]1,244.06153,[M-H]-,60.0,test,COc1ccccc1-c1ccc(C(=O)O)c(=O)[nH]1 +506819,COc1ccccc1-c1ccc(C(=O)O)c(=O)[nH]1,244.06153,[M-H]-,30.0,test,COc1ccccc1-c1ccc(C(=O)O)c(=O)[nH]1 +506820,COc1ccccc1-c1ccc(C(=O)O)c(=O)[nH]1,244.06153,[M-H]-,20.0,test,COc1ccccc1-c1ccc(C(=O)O)c(=O)[nH]1 +506821,COc1ccccc1-c1ccc(C(=O)O)c(=O)[nH]1,244.06153,[M-H]-,60.0,test,COc1ccccc1-c1ccc(C(=O)O)c(=O)[nH]1 +506822,COc1ccccc1-c1ccc(C(=O)O)c(=O)[nH]1,244.06153,[M-H]-,30.0,test,COc1ccccc1-c1ccc(C(=O)O)c(=O)[nH]1 +506823,COc1ccccc1-c1ccc(C(=O)O)c(=O)[nH]1,244.06153,[M-H]-,20.0,test,COc1ccccc1-c1ccc(C(=O)O)c(=O)[nH]1 +506824,O=C(NC1(C(=O)O)CC1)c1cc2ccccc2o1,228.06552,[M+H-H2O]+,20.0,test,O=C(NC1(C(=O)O)CC1)c1cc2ccccc2o1 +506825,O=C(NC1(C(=O)O)CC1)c1cc2ccccc2o1,228.06552,[M+H-H2O]+,20.0,test,O=C(NC1(C(=O)O)CC1)c1cc2ccccc2o1 +506826,O=C(NC1(C(=O)O)CC1)c1cc2ccccc2o1,228.06552,[M+H-H2O]+,60.0,test,O=C(NC1(C(=O)O)CC1)c1cc2ccccc2o1 +506827,O=C(NC1(C(=O)O)CC1)c1cc2ccccc2o1,228.06552,[M+H-H2O]+,30.0,test,O=C(NC1(C(=O)O)CC1)c1cc2ccccc2o1 +506828,O=C(NC1(C(=O)O)CC1)c1cc2ccccc2o1,228.06552,[M+H-H2O]+,20.0,test,O=C(NC1(C(=O)O)CC1)c1cc2ccccc2o1 +506829,O=C(NC1(C(=O)O)CC1)c1cc2ccccc2o1,246.07608,[M+H]+,20.0,test,O=C(NC1(C(=O)O)CC1)c1cc2ccccc2o1 +506830,O=C(NC1(C(=O)O)CC1)c1cc2ccccc2o1,246.07608,[M+H]+,20.0,test,O=C(NC1(C(=O)O)CC1)c1cc2ccccc2o1 +506831,O=C(NC1(C(=O)O)CC1)c1cc2ccccc2o1,246.07608,[M+H]+,60.0,test,O=C(NC1(C(=O)O)CC1)c1cc2ccccc2o1 +506832,O=C(NC1(C(=O)O)CC1)c1cc2ccccc2o1,246.07608,[M+H]+,15.0,test,O=C(NC1(C(=O)O)CC1)c1cc2ccccc2o1 +506833,O=C(NC1(C(=O)O)CC1)c1cc2ccccc2o1,246.07608,[M+H]+,20.0,test,O=C(NC1(C(=O)O)CC1)c1cc2ccccc2o1 +506834,O=C(NC1(C(=O)O)CC1)c1cc2ccccc2o1,246.07608,[M+H]+,60.0,test,O=C(NC1(C(=O)O)CC1)c1cc2ccccc2o1 +506835,O=C(NC1(C(=O)O)CC1)c1cc2ccccc2o1,246.07608,[M+H]+,15.0,test,O=C(NC1(C(=O)O)CC1)c1cc2ccccc2o1 +506836,O=C(NC1(C(=O)O)CC1)c1cc2ccccc2o1,246.07608,[M+H]+,20.0,test,O=C(NC1(C(=O)O)CC1)c1cc2ccccc2o1 +506837,Cc1c(NC(=O)c2ccco2)cc(C(=O)O)cc1,246.07608,[M+H]+,20.0,test,Cc1ccc(C(=O)O)cc1NC(=O)c1ccco1 +506838,Cc1c(NC(=O)c2ccco2)cc(C(=O)O)cc1,246.07608,[M+H]+,20.0,test,Cc1ccc(C(=O)O)cc1NC(=O)c1ccco1 +506839,Cc1c(NC(=O)c2ccco2)cc(C(=O)O)cc1,246.07608,[M+H]+,60.0,test,Cc1ccc(C(=O)O)cc1NC(=O)c1ccco1 +506840,Cc1c(NC(=O)c2ccco2)cc(C(=O)O)cc1,246.07608,[M+H]+,30.0,test,Cc1ccc(C(=O)O)cc1NC(=O)c1ccco1 +506841,Cc1c(NC(=O)c2ccco2)cc(C(=O)O)cc1,246.07608,[M+H]+,20.0,test,Cc1ccc(C(=O)O)cc1NC(=O)c1ccco1 +506842,Cc1c(NC(=O)c2ccco2)cc(C(=O)O)cc1,246.07608,[M+H]+,60.0,test,Cc1ccc(C(=O)O)cc1NC(=O)c1ccco1 +506843,Cc1c(NC(=O)c2ccco2)cc(C(=O)O)cc1,246.07608,[M+H]+,30.0,test,Cc1ccc(C(=O)O)cc1NC(=O)c1ccco1 +506844,Cc1c(NC(=O)c2ccco2)cc(C(=O)O)cc1,246.07608,[M+H]+,20.0,test,Cc1ccc(C(=O)O)cc1NC(=O)c1ccco1 +506845,Cc1c(NC(=O)c2ccco2)cc(C(=O)O)cc1,268.05803,[M+Na]+,20.0,test,Cc1ccc(C(=O)O)cc1NC(=O)c1ccco1 +506846,Cc1c(NC(=O)c2ccco2)cc(C(=O)O)cc1,268.05803,[M+Na]+,60.0,test,Cc1ccc(C(=O)O)cc1NC(=O)c1ccco1 +506847,Cc1c(NC(=O)c2ccco2)cc(C(=O)O)cc1,268.05803,[M+Na]+,30.0,test,Cc1ccc(C(=O)O)cc1NC(=O)c1ccco1 +506848,Cc1c(NC(=O)c2ccco2)cc(C(=O)O)cc1,268.05803,[M+Na]+,20.0,test,Cc1ccc(C(=O)O)cc1NC(=O)c1ccco1 +506849,COc1ccccc1-c1ccc(C(=O)O)c(=O)[nH]1,246.07608,[M+H]+,20.0,test,COc1ccccc1-c1ccc(C(=O)O)c(=O)[nH]1 +506850,COc1ccccc1-c1ccc(C(=O)O)c(=O)[nH]1,246.07608,[M+H]+,20.0,test,COc1ccccc1-c1ccc(C(=O)O)c(=O)[nH]1 +506851,COc1ccccc1-c1ccc(C(=O)O)c(=O)[nH]1,246.07608,[M+H]+,60.0,test,COc1ccccc1-c1ccc(C(=O)O)c(=O)[nH]1 +506852,COc1ccccc1-c1ccc(C(=O)O)c(=O)[nH]1,246.07608,[M+H]+,20.0,test,COc1ccccc1-c1ccc(C(=O)O)c(=O)[nH]1 +506853,COc1ccccc1-c1ccc(C(=O)O)c(=O)[nH]1,246.07608,[M+H]+,45.0,test,COc1ccccc1-c1ccc(C(=O)O)c(=O)[nH]1 +506854,COc1ccccc1-c1ccc(C(=O)O)c(=O)[nH]1,246.07608,[M+H]+,60.0,test,COc1ccccc1-c1ccc(C(=O)O)c(=O)[nH]1 +506855,COc1ccccc1-c1ccc(C(=O)O)c(=O)[nH]1,246.07608,[M+H]+,20.0,test,COc1ccccc1-c1ccc(C(=O)O)c(=O)[nH]1 +506856,COc1ccccc1-c1ccc(C(=O)O)c(=O)[nH]1,268.05803,[M+Na]+,20.0,test,COc1ccccc1-c1ccc(C(=O)O)c(=O)[nH]1 +506857,COc1ccccc1-c1ccc(C(=O)O)c(=O)[nH]1,268.05803,[M+Na]+,20.0,test,COc1ccccc1-c1ccc(C(=O)O)c(=O)[nH]1 +506858,COc1ccccc1-c1ccc(C(=O)O)c(=O)[nH]1,268.05803,[M+Na]+,60.0,test,COc1ccccc1-c1ccc(C(=O)O)c(=O)[nH]1 +506859,COc1ccccc1-c1ccc(C(=O)O)c(=O)[nH]1,268.05803,[M+Na]+,30.0,test,COc1ccccc1-c1ccc(C(=O)O)c(=O)[nH]1 +506860,COc1ccccc1-c1ccc(C(=O)O)c(=O)[nH]1,268.05803,[M+Na]+,20.0,test,COc1ccccc1-c1ccc(C(=O)O)c(=O)[nH]1 +506861,O=C(O)c1c[nH]cc1-c1cc2c(cc1)OCCO2,228.06552,[M+H-H2O]+,20.0,test,O=C(O)c1c[nH]cc1-c1ccc2c(c1)OCCO2 +506862,O=C(O)c1c[nH]cc1-c1cc2c(cc1)OCCO2,228.06552,[M+H-H2O]+,20.0,test,O=C(O)c1c[nH]cc1-c1ccc2c(c1)OCCO2 +506863,O=C(O)c1c[nH]cc1-c1cc2c(cc1)OCCO2,228.06552,[M+H-H2O]+,60.0,test,O=C(O)c1c[nH]cc1-c1ccc2c(c1)OCCO2 +506864,O=C(O)c1c[nH]cc1-c1cc2c(cc1)OCCO2,228.06552,[M+H-H2O]+,20.0,test,O=C(O)c1c[nH]cc1-c1ccc2c(c1)OCCO2 +506865,O=C(O)c1c[nH]cc1-c1cc2c(cc1)OCCO2,228.06552,[M+H-H2O]+,45.0,test,O=C(O)c1c[nH]cc1-c1ccc2c(c1)OCCO2 +506866,O=C(O)c1c[nH]cc1-c1cc2c(cc1)OCCO2,228.06552,[M+H-H2O]+,60.0,test,O=C(O)c1c[nH]cc1-c1ccc2c(c1)OCCO2 +506867,O=C(O)c1c[nH]cc1-c1cc2c(cc1)OCCO2,228.06552,[M+H-H2O]+,20.0,test,O=C(O)c1c[nH]cc1-c1ccc2c(c1)OCCO2 +506868,O=C(O)c1c[nH]cc1-c1cc2c(cc1)OCCO2,228.06552,[M+H-H2O]+,45.0,test,O=C(O)c1c[nH]cc1-c1ccc2c(c1)OCCO2 +506869,O=C(O)c1c[nH]cc1-c1cc2c(cc1)OCCO2,246.07608,[M+H]+,20.0,test,O=C(O)c1c[nH]cc1-c1ccc2c(c1)OCCO2 +506870,O=C(O)c1c[nH]cc1-c1cc2c(cc1)OCCO2,246.07608,[M+H]+,20.0,test,O=C(O)c1c[nH]cc1-c1ccc2c(c1)OCCO2 +506871,O=C(O)c1c[nH]cc1-c1cc2c(cc1)OCCO2,246.07608,[M+H]+,60.0,test,O=C(O)c1c[nH]cc1-c1ccc2c(c1)OCCO2 +506872,O=C(O)c1c[nH]cc1-c1cc2c(cc1)OCCO2,246.07608,[M+H]+,30.0,test,O=C(O)c1c[nH]cc1-c1ccc2c(c1)OCCO2 +506873,O=C(O)c1c[nH]cc1-c1cc2c(cc1)OCCO2,246.07608,[M+H]+,20.0,test,O=C(O)c1c[nH]cc1-c1ccc2c(c1)OCCO2 +506874,COc1ccccc1-n1cc(C(=O)O)ccc1=O,246.07608,[M+H]+,20.0,test,COc1ccccc1-n1cc(C(=O)O)ccc1=O +506875,COc1ccccc1-n1cc(C(=O)O)ccc1=O,246.07608,[M+H]+,20.0,test,COc1ccccc1-n1cc(C(=O)O)ccc1=O +506876,COc1ccccc1-n1cc(C(=O)O)ccc1=O,246.07608,[M+H]+,60.0,test,COc1ccccc1-n1cc(C(=O)O)ccc1=O +506877,COc1ccccc1-n1cc(C(=O)O)ccc1=O,246.07608,[M+H]+,20.0,test,COc1ccccc1-n1cc(C(=O)O)ccc1=O +506878,COc1ccccc1-n1cc(C(=O)O)ccc1=O,246.07608,[M+H]+,45.0,test,COc1ccccc1-n1cc(C(=O)O)ccc1=O +506879,COc1ccccc1-n1cc(C(=O)O)ccc1=O,246.07608,[M+H]+,60.0,test,COc1ccccc1-n1cc(C(=O)O)ccc1=O +506880,COc1ccccc1-n1cc(C(=O)O)ccc1=O,246.07608,[M+H]+,20.0,test,COc1ccccc1-n1cc(C(=O)O)ccc1=O +506881,COc1ccccc1-n1cc(C(=O)O)ccc1=O,246.07608,[M+H]+,45.0,test,COc1ccccc1-n1cc(C(=O)O)ccc1=O +506882,COc1ccccc1-n1cc(C(=O)O)ccc1=O,268.05803,[M+Na]+,30.0,test,COc1ccccc1-n1cc(C(=O)O)ccc1=O +506883,COc1ccccc1-n1cc(C(=O)O)ccc1=O,268.05803,[M+Na]+,20.0,test,COc1ccccc1-n1cc(C(=O)O)ccc1=O +506884,COc1ccccc1-n1cc(C(=O)O)ccc1=O,268.05803,[M+Na]+,60.0,test,COc1ccccc1-n1cc(C(=O)O)ccc1=O +506885,COc1ccccc1-n1cc(C(=O)O)ccc1=O,268.05803,[M+Na]+,30.0,test,COc1ccccc1-n1cc(C(=O)O)ccc1=O +506886,Cc1c(NC(=O)c2ccco2)c(C(=O)O)ccc1,228.06552,[M+H-H2O]+,20.0,test,Cc1cccc(C(=O)O)c1NC(=O)c1ccco1 +506887,Cc1c(NC(=O)c2ccco2)c(C(=O)O)ccc1,228.06552,[M+H-H2O]+,20.0,test,Cc1cccc(C(=O)O)c1NC(=O)c1ccco1 +506888,Cc1c(NC(=O)c2ccco2)c(C(=O)O)ccc1,228.06552,[M+H-H2O]+,60.0,test,Cc1cccc(C(=O)O)c1NC(=O)c1ccco1 +506889,Cc1c(NC(=O)c2ccco2)c(C(=O)O)ccc1,228.06552,[M+H-H2O]+,30.0,test,Cc1cccc(C(=O)O)c1NC(=O)c1ccco1 +506890,Cc1c(NC(=O)c2ccco2)c(C(=O)O)ccc1,228.06552,[M+H-H2O]+,20.0,test,Cc1cccc(C(=O)O)c1NC(=O)c1ccco1 +506891,Cc1c(NC(=O)c2ccco2)c(C(=O)O)ccc1,228.06552,[M+H-H2O]+,60.0,test,Cc1cccc(C(=O)O)c1NC(=O)c1ccco1 +506892,Cc1c(NC(=O)c2ccco2)c(C(=O)O)ccc1,228.06552,[M+H-H2O]+,30.0,test,Cc1cccc(C(=O)O)c1NC(=O)c1ccco1 +506893,Cc1c(NC(=O)c2ccco2)c(C(=O)O)ccc1,228.06552,[M+H-H2O]+,20.0,test,Cc1cccc(C(=O)O)c1NC(=O)c1ccco1 +506894,Cc1c(NC(=O)c2ccco2)c(C(=O)O)ccc1,246.07608,[M+H]+,20.0,test,Cc1cccc(C(=O)O)c1NC(=O)c1ccco1 +506895,Cc1c(NC(=O)c2ccco2)c(C(=O)O)ccc1,246.07608,[M+H]+,20.0,test,Cc1cccc(C(=O)O)c1NC(=O)c1ccco1 +506896,Cc1c(NC(=O)c2ccco2)c(C(=O)O)ccc1,246.07608,[M+H]+,60.0,test,Cc1cccc(C(=O)O)c1NC(=O)c1ccco1 +506897,Cc1c(NC(=O)c2ccco2)c(C(=O)O)ccc1,246.07608,[M+H]+,15.0,test,Cc1cccc(C(=O)O)c1NC(=O)c1ccco1 +506898,Cc1c(NC(=O)c2ccco2)c(C(=O)O)ccc1,246.07608,[M+H]+,20.0,test,Cc1cccc(C(=O)O)c1NC(=O)c1ccco1 +506899,Cc1c(NC(=O)c2ccco2)c(C(=O)O)ccc1,246.07608,[M+H]+,60.0,test,Cc1cccc(C(=O)O)c1NC(=O)c1ccco1 +506900,Cc1c(NC(=O)c2ccco2)c(C(=O)O)ccc1,246.07608,[M+H]+,15.0,test,Cc1cccc(C(=O)O)c1NC(=O)c1ccco1 +506901,Cc1c(NC(=O)c2ccco2)c(C(=O)O)ccc1,246.07608,[M+H]+,20.0,test,Cc1cccc(C(=O)O)c1NC(=O)c1ccco1 +506902,Cc1c(NC(=O)c2ccco2)c(C(=O)O)ccc1,268.05803,[M+Na]+,20.0,test,Cc1cccc(C(=O)O)c1NC(=O)c1ccco1 +506903,Cc1c(NC(=O)c2ccco2)c(C(=O)O)ccc1,268.05803,[M+Na]+,60.0,test,Cc1cccc(C(=O)O)c1NC(=O)c1ccco1 +506904,Cc1c(NC(=O)c2ccco2)c(C(=O)O)ccc1,268.05803,[M+Na]+,30.0,test,Cc1cccc(C(=O)O)c1NC(=O)c1ccco1 +506905,Cc1c(NC(=O)c2ccco2)c(C(=O)O)ccc1,268.05803,[M+Na]+,20.0,test,Cc1cccc(C(=O)O)c1NC(=O)c1ccco1 +506906,O=C(O)c1cc(S(=O)(=O)N2CCc3ccccc32)cs1,308.00567,[M-H]-,20.0,test,O=C(O)c1cc(S(=O)(=O)N2CCc3ccccc32)cs1 +506907,O=C(O)c1cc(S(=O)(=O)N2CCc3ccccc32)cs1,308.00567,[M-H]-,20.0,test,O=C(O)c1cc(S(=O)(=O)N2CCc3ccccc32)cs1 +506908,O=C(O)c1cc(S(=O)(=O)N2CCc3ccccc32)cs1,308.00567,[M-H]-,60.0,test,O=C(O)c1cc(S(=O)(=O)N2CCc3ccccc32)cs1 +506909,O=C(O)c1cc(S(=O)(=O)N2CCc3ccccc32)cs1,308.00567,[M-H]-,15.0,test,O=C(O)c1cc(S(=O)(=O)N2CCc3ccccc32)cs1 +506910,O=C(O)c1cc(S(=O)(=O)N2CCc3ccccc32)cs1,308.00567,[M-H]-,20.0,test,O=C(O)c1cc(S(=O)(=O)N2CCc3ccccc32)cs1 +506911,O=C(O)c1cc(S(=O)(=O)N2CCc3ccccc32)cs1,308.00567,[M-H]-,60.0,test,O=C(O)c1cc(S(=O)(=O)N2CCc3ccccc32)cs1 +506912,O=C(O)c1cc(S(=O)(=O)N2CCc3ccccc32)cs1,308.00567,[M-H]-,15.0,test,O=C(O)c1cc(S(=O)(=O)N2CCc3ccccc32)cs1 +506913,O=C(O)c1cc(S(=O)(=O)N2CCc3ccccc32)cs1,308.00567,[M-H]-,20.0,test,O=C(O)c1cc(S(=O)(=O)N2CCc3ccccc32)cs1 +506914,O=C(O)c1cc(S(=O)(=O)N2Cc3ccccc3C2)cs1,308.00567,[M-H]-,20.0,test,O=C(O)c1cc(S(=O)(=O)N2Cc3ccccc3C2)cs1 +506915,O=C(O)c1cc(S(=O)(=O)N2Cc3ccccc3C2)cs1,308.00567,[M-H]-,20.0,test,O=C(O)c1cc(S(=O)(=O)N2Cc3ccccc3C2)cs1 +506916,O=C(O)c1cc(S(=O)(=O)N2Cc3ccccc3C2)cs1,308.00567,[M-H]-,60.0,test,O=C(O)c1cc(S(=O)(=O)N2Cc3ccccc3C2)cs1 +506917,O=C(O)c1cc(S(=O)(=O)N2Cc3ccccc3C2)cs1,308.00567,[M-H]-,15.0,test,O=C(O)c1cc(S(=O)(=O)N2Cc3ccccc3C2)cs1 +506918,O=C(O)c1cc(S(=O)(=O)N2Cc3ccccc3C2)cs1,308.00567,[M-H]-,20.0,test,O=C(O)c1cc(S(=O)(=O)N2Cc3ccccc3C2)cs1 +506919,Cc1cc2c(nc(C)n(NC(=O)c3nn(C)cc3Br)c2=O)s1,381.99678,[M+H]+,20.0,test,Cc1cc2c(=O)n(NC(=O)c3nn(C)cc3Br)c(C)nc2s1 +506920,Cc1cc2c(nc(C)n(NC(=O)c3nn(C)cc3Br)c2=O)s1,381.99678,[M+H]+,20.0,test,Cc1cc2c(=O)n(NC(=O)c3nn(C)cc3Br)c(C)nc2s1 +506921,Cc1cc2c(nc(C)n(NC(=O)c3nn(C)cc3Br)c2=O)s1,381.99678,[M+H]+,60.0,test,Cc1cc2c(=O)n(NC(=O)c3nn(C)cc3Br)c(C)nc2s1 +506922,Cc1cc2c(nc(C)n(NC(=O)c3nn(C)cc3Br)c2=O)s1,381.99678,[M+H]+,30.0,test,Cc1cc2c(=O)n(NC(=O)c3nn(C)cc3Br)c(C)nc2s1 +506923,Cc1cc2c(nc(C)n(NC(=O)c3nn(C)cc3Br)c2=O)s1,381.99678,[M+H]+,20.0,test,Cc1cc2c(=O)n(NC(=O)c3nn(C)cc3Br)c(C)nc2s1 +506924,Cc1c(NS(=O)(=O)c2ccccc2)ccc(Br)c1,323.96994,[M-H]-,20.0,test,Cc1cc(Br)ccc1NS(=O)(=O)c1ccccc1 +506925,Cc1c(NS(=O)(=O)c2ccccc2)ccc(Br)c1,323.96994,[M-H]-,20.0,test,Cc1cc(Br)ccc1NS(=O)(=O)c1ccccc1 +506926,Cc1c(NS(=O)(=O)c2ccccc2)ccc(Br)c1,323.96994,[M-H]-,60.0,test,Cc1cc(Br)ccc1NS(=O)(=O)c1ccccc1 +506927,Cc1c(NS(=O)(=O)c2ccccc2)ccc(Br)c1,323.96994,[M-H]-,20.0,test,Cc1cc(Br)ccc1NS(=O)(=O)c1ccccc1 +506928,Cc1c(NS(=O)(=O)c2ccccc2)ccc(Br)c1,323.96994,[M-H]-,45.0,test,Cc1cc(Br)ccc1NS(=O)(=O)c1ccccc1 +506929,COc1ccc(Br)cc1C(=O)NCc1cccs1,325.98449,[M+H]+,15.0,test,COc1ccc(Br)cc1C(=O)NCc1cccs1 +506930,COc1ccc(Br)cc1C(=O)NCc1cccs1,325.98449,[M+H]+,15.0,test,COc1ccc(Br)cc1C(=O)NCc1cccs1 +506931,COc1ccc(Br)cc1C(=O)NCc1cccs1,325.98449,[M+H]+,20.0,test,COc1ccc(Br)cc1C(=O)NCc1cccs1 +506932,COc1ccc(Br)cc1C(=O)NCc1cccs1,325.98449,[M+H]+,60.0,test,COc1ccc(Br)cc1C(=O)NCc1cccs1 +506933,COc1ccc(Br)cc1C(=O)NCc1cccs1,325.98449,[M+H]+,15.0,test,COc1ccc(Br)cc1C(=O)NCc1cccs1 +506934,COc1ccc(Br)c(C(=O)NCc2ccsc2)c1,325.98449,[M+H]+,15.0,test,COc1ccc(Br)c(C(=O)NCc2ccsc2)c1 +506935,COc1ccc(Br)c(C(=O)NCc2ccsc2)c1,325.98449,[M+H]+,15.0,test,COc1ccc(Br)c(C(=O)NCc2ccsc2)c1 +506936,COc1ccc(Br)c(C(=O)NCc2ccsc2)c1,325.98449,[M+H]+,20.0,test,COc1ccc(Br)c(C(=O)NCc2ccsc2)c1 +506937,COc1ccc(Br)c(C(=O)NCc2ccsc2)c1,325.98449,[M+H]+,60.0,test,COc1ccc(Br)c(C(=O)NCc2ccsc2)c1 +506938,COc1ccc(Br)c(C(=O)NCc2ccsc2)c1,325.98449,[M+H]+,15.0,test,COc1ccc(Br)c(C(=O)NCc2ccsc2)c1 +506939,O=C(NCC1(c2ccsc2)CC1)c1ccc(Br)o1,325.98449,[M+H]+,20.0,test,O=C(NCC1(c2ccsc2)CC1)c1ccc(Br)o1 +506940,O=C(NCC1(c2ccsc2)CC1)c1ccc(Br)o1,325.98449,[M+H]+,20.0,test,O=C(NCC1(c2ccsc2)CC1)c1ccc(Br)o1 +506941,O=C(NCC1(c2ccsc2)CC1)c1ccc(Br)o1,325.98449,[M+H]+,60.0,test,O=C(NCC1(c2ccsc2)CC1)c1ccc(Br)o1 +506942,O=C(NCC1(c2ccsc2)CC1)c1ccc(Br)o1,325.98449,[M+H]+,30.0,test,O=C(NCC1(c2ccsc2)CC1)c1ccc(Br)o1 +506943,O=C(NCC1(c2ccsc2)CC1)c1ccc(Br)o1,325.98449,[M+H]+,20.0,test,O=C(NCC1(c2ccsc2)CC1)c1ccc(Br)o1 +506944,O=C(NCC(O)c1ccoc1)c1ccccc1Br,307.99278,[M-H]-,20.0,test,O=C(NCC(O)c1ccoc1)c1ccccc1Br +506945,O=C(NCC(O)c1ccoc1)c1ccccc1Br,307.99278,[M-H]-,20.0,test,O=C(NCC(O)c1ccoc1)c1ccccc1Br +506946,O=C(NCC(O)c1ccoc1)c1ccccc1Br,307.99278,[M-H]-,60.0,test,O=C(NCC(O)c1ccoc1)c1ccccc1Br +506947,O=C(NCC(O)c1ccoc1)c1ccccc1Br,307.99278,[M-H]-,30.0,test,O=C(NCC(O)c1ccoc1)c1ccccc1Br +506948,O=C(NCC(O)c1ccoc1)c1ccccc1Br,307.99278,[M-H]-,20.0,test,O=C(NCC(O)c1ccoc1)c1ccccc1Br +506949,COc1ccccc1CNC(=O)c1ccc(Br)o1,310.00733,[M+H]+,20.0,test,COc1ccccc1CNC(=O)c1ccc(Br)o1 +506950,COc1ccccc1CNC(=O)c1ccc(Br)o1,310.00733,[M+H]+,20.0,test,COc1ccccc1CNC(=O)c1ccc(Br)o1 +506951,COc1ccccc1CNC(=O)c1ccc(Br)o1,310.00733,[M+H]+,60.0,test,COc1ccccc1CNC(=O)c1ccc(Br)o1 +506952,COc1ccccc1CNC(=O)c1ccc(Br)o1,310.00733,[M+H]+,15.0,test,COc1ccccc1CNC(=O)c1ccc(Br)o1 +506953,COc1ccccc1CNC(=O)c1ccc(Br)o1,310.00733,[M+H]+,20.0,test,COc1ccccc1CNC(=O)c1ccc(Br)o1 +506954,O=C(NCC(O)c1ccoc1)c1ccccc1Br,291.99677,[M+H-H2O]+,30.0,test,O=C(NCC(O)c1ccoc1)c1ccccc1Br +506955,O=C(NCC(O)c1ccoc1)c1ccccc1Br,291.99677,[M+H-H2O]+,30.0,test,O=C(NCC(O)c1ccoc1)c1ccccc1Br +506956,O=C(NCC(O)c1ccoc1)c1ccccc1Br,291.99677,[M+H-H2O]+,20.0,test,O=C(NCC(O)c1ccoc1)c1ccccc1Br +506957,O=C(NCC(O)c1ccoc1)c1ccccc1Br,291.99677,[M+H-H2O]+,60.0,test,O=C(NCC(O)c1ccoc1)c1ccccc1Br +506958,O=C(NCC(O)c1ccoc1)c1ccccc1Br,291.99677,[M+H-H2O]+,30.0,test,O=C(NCC(O)c1ccoc1)c1ccccc1Br +506959,CCOC(=O)c1c(Nc2c(Cl)ccc(Cl)c2)snc1C,331.00693,[M+H]+,30.0,test,CCOC(=O)c1c(C)nsc1Nc1cc(Cl)ccc1Cl +506960,CCOC(=O)c1c(Nc2c(Cl)ccc(Cl)c2)snc1C,331.00693,[M+H]+,30.0,test,CCOC(=O)c1c(C)nsc1Nc1cc(Cl)ccc1Cl +506961,CCOC(=O)c1c(Nc2c(Cl)ccc(Cl)c2)snc1C,331.00693,[M+H]+,20.0,test,CCOC(=O)c1c(C)nsc1Nc1cc(Cl)ccc1Cl +506962,CCOC(=O)c1c(Nc2c(Cl)ccc(Cl)c2)snc1C,331.00693,[M+H]+,60.0,test,CCOC(=O)c1c(C)nsc1Nc1cc(Cl)ccc1Cl +506963,CCOC(=O)c1c(Nc2c(Cl)ccc(Cl)c2)snc1C,331.00693,[M+H]+,30.0,test,CCOC(=O)c1c(C)nsc1Nc1cc(Cl)ccc1Cl +506964,O=C(CCCOc1ccc(Cl)cc1Cl)Nc1nccs1,328.99238,[M-H]-,20.0,test,O=C(CCCOc1ccc(Cl)cc1Cl)Nc1nccs1 +506965,O=C(CCCOc1ccc(Cl)cc1Cl)Nc1nccs1,328.99238,[M-H]-,20.0,test,O=C(CCCOc1ccc(Cl)cc1Cl)Nc1nccs1 +506966,O=C(CCCOc1ccc(Cl)cc1Cl)Nc1nccs1,328.99238,[M-H]-,60.0,test,O=C(CCCOc1ccc(Cl)cc1Cl)Nc1nccs1 +506967,O=C(CCCOc1ccc(Cl)cc1Cl)Nc1nccs1,328.99238,[M-H]-,15.0,test,O=C(CCCOc1ccc(Cl)cc1Cl)Nc1nccs1 +506968,O=C(CCCOc1ccc(Cl)cc1Cl)Nc1nccs1,328.99238,[M-H]-,20.0,test,O=C(CCCOc1ccc(Cl)cc1Cl)Nc1nccs1 +506969,Cc1cc(C)cc(NS(=O)(=O)c2cnc(Cl)c(Cl)c2)c1,328.99238,[M-H]-,20.0,test,Cc1cc(C)cc(NS(=O)(=O)c2cnc(Cl)c(Cl)c2)c1 +506970,Cc1cc(C)cc(NS(=O)(=O)c2cnc(Cl)c(Cl)c2)c1,328.99238,[M-H]-,20.0,test,Cc1cc(C)cc(NS(=O)(=O)c2cnc(Cl)c(Cl)c2)c1 +506971,Cc1cc(C)cc(NS(=O)(=O)c2cnc(Cl)c(Cl)c2)c1,328.99238,[M-H]-,45.0,test,Cc1cc(C)cc(NS(=O)(=O)c2cnc(Cl)c(Cl)c2)c1 +506972,Cc1cc(C)cc(NS(=O)(=O)c2cnc(Cl)c(Cl)c2)c1,328.99238,[M-H]-,60.0,test,Cc1cc(C)cc(NS(=O)(=O)c2cnc(Cl)c(Cl)c2)c1 +506973,Cc1cc(C)cc(NS(=O)(=O)c2cnc(Cl)c(Cl)c2)c1,328.99238,[M-H]-,20.0,test,Cc1cc(C)cc(NS(=O)(=O)c2cnc(Cl)c(Cl)c2)c1 +506974,Cc1cc(C)cc(NS(=O)(=O)c2cnc(Cl)c(Cl)c2)c1,328.99238,[M-H]-,20.0,test,Cc1cc(C)cc(NS(=O)(=O)c2cnc(Cl)c(Cl)c2)c1 +506975,Cc1cc(C)cc(NS(=O)(=O)c2cnc(Cl)c(Cl)c2)c1,328.99238,[M-H]-,45.0,test,Cc1cc(C)cc(NS(=O)(=O)c2cnc(Cl)c(Cl)c2)c1 +506976,Cc1cc(C)cc(NS(=O)(=O)c2cnc(Cl)c(Cl)c2)c1,328.99238,[M-H]-,60.0,test,Cc1cc(C)cc(NS(=O)(=O)c2cnc(Cl)c(Cl)c2)c1 +506977,CCOC(=O)c1c(C)nsc1Nc1cc(Cl)ccc1Cl,331.00693,[M+H]+,20.0,test,CCOC(=O)c1c(C)nsc1Nc1cc(Cl)ccc1Cl +506978,CCOC(=O)c1c(C)nsc1Nc1cc(Cl)ccc1Cl,331.00693,[M+H]+,20.0,test,CCOC(=O)c1c(C)nsc1Nc1cc(Cl)ccc1Cl +506979,CCOC(=O)c1c(C)nsc1Nc1cc(Cl)ccc1Cl,331.00693,[M+H]+,60.0,test,CCOC(=O)c1c(C)nsc1Nc1cc(Cl)ccc1Cl +506980,CCOC(=O)c1c(C)nsc1Nc1cc(Cl)ccc1Cl,331.00693,[M+H]+,30.0,test,CCOC(=O)c1c(C)nsc1Nc1cc(Cl)ccc1Cl +506981,CCOC(=O)c1c(C)nsc1Nc1cc(Cl)ccc1Cl,331.00693,[M+H]+,20.0,test,CCOC(=O)c1c(C)nsc1Nc1cc(Cl)ccc1Cl +506982,Cc1nc(SCC(=O)Nc2ccc(Cl)cc2Cl)oc1C,331.00693,[M+H]+,20.0,test,Cc1nc(SCC(=O)Nc2ccc(Cl)cc2Cl)oc1C +506983,Cc1nc(SCC(=O)Nc2ccc(Cl)cc2Cl)oc1C,331.00693,[M+H]+,20.0,test,Cc1nc(SCC(=O)Nc2ccc(Cl)cc2Cl)oc1C +506984,Cc1nc(SCC(=O)Nc2ccc(Cl)cc2Cl)oc1C,331.00693,[M+H]+,60.0,test,Cc1nc(SCC(=O)Nc2ccc(Cl)cc2Cl)oc1C +506985,Cc1nc(SCC(=O)Nc2ccc(Cl)cc2Cl)oc1C,331.00693,[M+H]+,30.0,test,Cc1nc(SCC(=O)Nc2ccc(Cl)cc2Cl)oc1C +506986,Cc1nc(SCC(=O)Nc2ccc(Cl)cc2Cl)oc1C,331.00693,[M+H]+,20.0,test,Cc1nc(SCC(=O)Nc2ccc(Cl)cc2Cl)oc1C +506987,Cc1nc(SCC(=O)Nc2ccc(Cl)cc2Cl)oc1C,331.00693,[M+H]+,30.0,test,Cc1nc(SCC(=O)Nc2ccc(Cl)cc2Cl)oc1C +506988,Cc1nc(SCC(=O)Nc2ccc(Cl)cc2Cl)oc1C,331.00693,[M+H]+,20.0,test,Cc1nc(SCC(=O)Nc2ccc(Cl)cc2Cl)oc1C +506989,Cc1nc(SCC(=O)Nc2ccc(Cl)cc2Cl)oc1C,331.00693,[M+H]+,60.0,test,Cc1nc(SCC(=O)Nc2ccc(Cl)cc2Cl)oc1C +506990,O=C(CCCOc1ccc(Cl)cc1Cl)Nc1nccs1,331.00693,[M+H]+,20.0,test,O=C(CCCOc1ccc(Cl)cc1Cl)Nc1nccs1 +506991,O=C(CCCOc1ccc(Cl)cc1Cl)Nc1nccs1,331.00693,[M+H]+,20.0,test,O=C(CCCOc1ccc(Cl)cc1Cl)Nc1nccs1 +506992,O=C(CCCOc1ccc(Cl)cc1Cl)Nc1nccs1,331.00693,[M+H]+,60.0,test,O=C(CCCOc1ccc(Cl)cc1Cl)Nc1nccs1 +506993,O=C(CCCOc1ccc(Cl)cc1Cl)Nc1nccs1,331.00693,[M+H]+,30.0,test,O=C(CCCOc1ccc(Cl)cc1Cl)Nc1nccs1 +506994,O=C(CCCOc1ccc(Cl)cc1Cl)Nc1nccs1,331.00693,[M+H]+,20.0,test,O=C(CCCOc1ccc(Cl)cc1Cl)Nc1nccs1 +506995,O=C(CCCOc1ccc(Cl)cc1Cl)Nc1nccs1,331.00693,[M+H]+,30.0,test,O=C(CCCOc1ccc(Cl)cc1Cl)Nc1nccs1 +506996,O=C(CCCOc1ccc(Cl)cc1Cl)Nc1nccs1,331.00693,[M+H]+,20.0,test,O=C(CCCOc1ccc(Cl)cc1Cl)Nc1nccs1 +506997,O=C(CCCOc1ccc(Cl)cc1Cl)Nc1nccs1,331.00693,[M+H]+,60.0,test,O=C(CCCOc1ccc(Cl)cc1Cl)Nc1nccs1 +506998,COc1c(S(=O)(=O)NCc2cccnc2)ccc(Cl)c1Cl,344.98729,[M-H]-,20.0,test,COc1c(S(=O)(=O)NCc2cccnc2)ccc(Cl)c1Cl +506999,COc1c(S(=O)(=O)NCc2cccnc2)ccc(Cl)c1Cl,344.98729,[M-H]-,60.0,test,COc1c(S(=O)(=O)NCc2cccnc2)ccc(Cl)c1Cl +507000,COc1c(S(=O)(=O)NCc2cccnc2)ccc(Cl)c1Cl,344.98729,[M-H]-,30.0,test,COc1c(S(=O)(=O)NCc2cccnc2)ccc(Cl)c1Cl +507001,COc1c(S(=O)(=O)NCc2cccnc2)ccc(Cl)c1Cl,344.98729,[M-H]-,20.0,test,COc1c(S(=O)(=O)NCc2cccnc2)ccc(Cl)c1Cl +507002,COc1c(S(=O)(=O)NCc2cccnc2)ccc(Cl)c1Cl,347.00185,[M+H]+,20.0,test,COc1c(S(=O)(=O)NCc2cccnc2)ccc(Cl)c1Cl +507003,COc1c(S(=O)(=O)NCc2cccnc2)ccc(Cl)c1Cl,347.00185,[M+H]+,20.0,test,COc1c(S(=O)(=O)NCc2cccnc2)ccc(Cl)c1Cl +507004,COc1c(S(=O)(=O)NCc2cccnc2)ccc(Cl)c1Cl,347.00185,[M+H]+,45.0,test,COc1c(S(=O)(=O)NCc2cccnc2)ccc(Cl)c1Cl +507005,COc1c(S(=O)(=O)NCc2cccnc2)ccc(Cl)c1Cl,347.00185,[M+H]+,60.0,test,COc1c(S(=O)(=O)NCc2cccnc2)ccc(Cl)c1Cl +507006,COc1c(S(=O)(=O)NCc2cccnc2)ccc(Cl)c1Cl,347.00185,[M+H]+,20.0,test,COc1c(S(=O)(=O)NCc2cccnc2)ccc(Cl)c1Cl +507007,COc1c(S(=O)(=O)NCc2cccnc2)ccc(Cl)c1Cl,347.00185,[M+H]+,60.0,test,COc1c(S(=O)(=O)NCc2cccnc2)ccc(Cl)c1Cl +507008,COc1c(S(=O)(=O)NCc2cccnc2)ccc(Cl)c1Cl,347.00185,[M+H]+,45.0,test,COc1c(S(=O)(=O)NCc2cccnc2)ccc(Cl)c1Cl +507009,COc1c(S(=O)(=O)NCc2cccnc2)ccc(Cl)c1Cl,347.00185,[M+H]+,20.0,test,COc1c(S(=O)(=O)NCc2cccnc2)ccc(Cl)c1Cl +507010,C=C(CC)C(=O)c1c(Cl)c(Cl)c(OCC(=O)O)cc1,301.00399,[M-H]-,20.0,test,C=C(CC)C(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl +507011,C=C(CC)C(=O)c1c(Cl)c(Cl)c(OCC(=O)O)cc1,301.00399,[M-H]-,20.0,test,C=C(CC)C(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl +507012,C=C(CC)C(=O)c1c(Cl)c(Cl)c(OCC(=O)O)cc1,301.00399,[M-H]-,60.0,test,C=C(CC)C(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl +507013,C=C(CC)C(=O)c1c(Cl)c(Cl)c(OCC(=O)O)cc1,301.00399,[M-H]-,15.0,test,C=C(CC)C(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl +507014,C=C(CC)C(=O)c1c(Cl)c(Cl)c(OCC(=O)O)cc1,301.00399,[M-H]-,20.0,test,C=C(CC)C(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl +507015,Cc1ccc(NC(=O)Cn2nc(C(F)(F)F)n(C)c2=O)cc1Cl,347.05281,[M-H]-,20.0,test,Cc1ccc(NC(=O)Cn2nc(C(F)(F)F)n(C)c2=O)cc1Cl +507016,Cc1ccc(NC(=O)Cn2nc(C(F)(F)F)n(C)c2=O)cc1Cl,347.05281,[M-H]-,20.0,test,Cc1ccc(NC(=O)Cn2nc(C(F)(F)F)n(C)c2=O)cc1Cl +507017,Cc1ccc(NC(=O)Cn2nc(C(F)(F)F)n(C)c2=O)cc1Cl,347.05281,[M-H]-,60.0,test,Cc1ccc(NC(=O)Cn2nc(C(F)(F)F)n(C)c2=O)cc1Cl +507018,Cc1ccc(NC(=O)Cn2nc(C(F)(F)F)n(C)c2=O)cc1Cl,347.05281,[M-H]-,30.0,test,Cc1ccc(NC(=O)Cn2nc(C(F)(F)F)n(C)c2=O)cc1Cl +507019,Cc1ccc(NC(=O)Cn2nc(C(F)(F)F)n(C)c2=O)cc1Cl,347.05281,[M-H]-,20.0,test,Cc1ccc(NC(=O)Cn2nc(C(F)(F)F)n(C)c2=O)cc1Cl +507020,Cc1ccc(NC(=O)Cn2nc(C(F)(F)F)n(C)c2=O)cc1Cl,347.05281,[M-H]-,30.0,test,Cc1ccc(NC(=O)Cn2nc(C(F)(F)F)n(C)c2=O)cc1Cl +507021,Cc1ccc(NC(=O)Cn2nc(C(F)(F)F)n(C)c2=O)cc1Cl,347.05281,[M-H]-,20.0,test,Cc1ccc(NC(=O)Cn2nc(C(F)(F)F)n(C)c2=O)cc1Cl +507022,Cc1ccc(NC(=O)Cn2nc(C(F)(F)F)n(C)c2=O)cc1Cl,347.05281,[M-H]-,60.0,test,Cc1ccc(NC(=O)Cn2nc(C(F)(F)F)n(C)c2=O)cc1Cl +507023,Cc1ccc(NC(=O)Cn2nc(C(F)(F)F)n(C)c2=O)cc1Cl,383.02949,[M+Cl]-,20.0,test,Cc1ccc(NC(=O)Cn2nc(C(F)(F)F)n(C)c2=O)cc1Cl +507024,Cc1ccc(NC(=O)Cn2nc(C(F)(F)F)n(C)c2=O)cc1Cl,383.02949,[M+Cl]-,20.0,test,Cc1ccc(NC(=O)Cn2nc(C(F)(F)F)n(C)c2=O)cc1Cl +507025,Cc1ccc(NC(=O)Cn2nc(C(F)(F)F)n(C)c2=O)cc1Cl,383.02949,[M+Cl]-,60.0,test,Cc1ccc(NC(=O)Cn2nc(C(F)(F)F)n(C)c2=O)cc1Cl +507026,Cc1ccc(NC(=O)Cn2nc(C(F)(F)F)n(C)c2=O)cc1Cl,383.02949,[M+Cl]-,15.0,test,Cc1ccc(NC(=O)Cn2nc(C(F)(F)F)n(C)c2=O)cc1Cl +507027,Cc1ccc(NC(=O)Cn2nc(C(F)(F)F)n(C)c2=O)cc1Cl,383.02949,[M+Cl]-,20.0,test,Cc1ccc(NC(=O)Cn2nc(C(F)(F)F)n(C)c2=O)cc1Cl +507028,Cc1ccc(NC(=O)Cn2nc(C(F)(F)F)n(C)c2=O)cc1Cl,393.05829,[M+FA]-,20.0,test,Cc1ccc(NC(=O)Cn2nc(C(F)(F)F)n(C)c2=O)cc1Cl +507029,Cc1ccc(NC(=O)Cn2nc(C(F)(F)F)n(C)c2=O)cc1Cl,393.05829,[M+FA]-,20.0,test,Cc1ccc(NC(=O)Cn2nc(C(F)(F)F)n(C)c2=O)cc1Cl +507030,Cc1ccc(NC(=O)Cn2nc(C(F)(F)F)n(C)c2=O)cc1Cl,393.05829,[M+FA]-,60.0,test,Cc1ccc(NC(=O)Cn2nc(C(F)(F)F)n(C)c2=O)cc1Cl +507031,Cc1ccc(NC(=O)Cn2nc(C(F)(F)F)n(C)c2=O)cc1Cl,393.05829,[M+FA]-,15.0,test,Cc1ccc(NC(=O)Cn2nc(C(F)(F)F)n(C)c2=O)cc1Cl +507032,Cc1ccc(NC(=O)Cn2nc(C(F)(F)F)n(C)c2=O)cc1Cl,393.05829,[M+FA]-,20.0,test,Cc1ccc(NC(=O)Cn2nc(C(F)(F)F)n(C)c2=O)cc1Cl +507033,Cn1c(C(F)(F)F)nn(CCNC(=O)c2ccccc2Cl)c1=O,349.06736,[M+H]+,20.0,test,Cn1c(C(F)(F)F)nn(CCNC(=O)c2ccccc2Cl)c1=O +507034,Cn1c(C(F)(F)F)nn(CCNC(=O)c2ccccc2Cl)c1=O,349.06736,[M+H]+,20.0,test,Cn1c(C(F)(F)F)nn(CCNC(=O)c2ccccc2Cl)c1=O +507035,Cn1c(C(F)(F)F)nn(CCNC(=O)c2ccccc2Cl)c1=O,349.06736,[M+H]+,60.0,test,Cn1c(C(F)(F)F)nn(CCNC(=O)c2ccccc2Cl)c1=O +507036,Cn1c(C(F)(F)F)nn(CCNC(=O)c2ccccc2Cl)c1=O,349.06736,[M+H]+,30.0,test,Cn1c(C(F)(F)F)nn(CCNC(=O)c2ccccc2Cl)c1=O +507037,Cn1c(C(F)(F)F)nn(CCNC(=O)c2ccccc2Cl)c1=O,349.06736,[M+H]+,20.0,test,Cn1c(C(F)(F)F)nn(CCNC(=O)c2ccccc2Cl)c1=O +507038,Cn1c(C(F)(F)F)nn(CCNC(=O)c2ccccc2Cl)c1=O,349.06736,[M+H]+,60.0,test,Cn1c(C(F)(F)F)nn(CCNC(=O)c2ccccc2Cl)c1=O +507039,Cn1c(C(F)(F)F)nn(CCNC(=O)c2ccccc2Cl)c1=O,349.06736,[M+H]+,30.0,test,Cn1c(C(F)(F)F)nn(CCNC(=O)c2ccccc2Cl)c1=O +507040,Cn1c(C(F)(F)F)nn(CCNC(=O)c2ccccc2Cl)c1=O,349.06736,[M+H]+,20.0,test,Cn1c(C(F)(F)F)nn(CCNC(=O)c2ccccc2Cl)c1=O +507041,Cc1nnc(N2CC(NC(=O)c3cc(F)cc(Cl)c3)C2)s1,325.03316,[M-H]-,20.0,test,Cc1nnc(N2CC(NC(=O)c3cc(F)cc(Cl)c3)C2)s1 +507042,Cc1nnc(N2CC(NC(=O)c3cc(F)cc(Cl)c3)C2)s1,325.03316,[M-H]-,20.0,test,Cc1nnc(N2CC(NC(=O)c3cc(F)cc(Cl)c3)C2)s1 +507043,Cc1nnc(N2CC(NC(=O)c3cc(F)cc(Cl)c3)C2)s1,325.03316,[M-H]-,60.0,test,Cc1nnc(N2CC(NC(=O)c3cc(F)cc(Cl)c3)C2)s1 +507044,Cc1nnc(N2CC(NC(=O)c3cc(F)cc(Cl)c3)C2)s1,325.03316,[M-H]-,30.0,test,Cc1nnc(N2CC(NC(=O)c3cc(F)cc(Cl)c3)C2)s1 +507045,Cc1nnc(N2CC(NC(=O)c3cc(F)cc(Cl)c3)C2)s1,325.03316,[M-H]-,20.0,test,Cc1nnc(N2CC(NC(=O)c3cc(F)cc(Cl)c3)C2)s1 +507046,Cc1nnc(N2CC(NC(=O)c3cc(F)cc(Cl)c3)C2)s1,325.03316,[M-H]-,20.0,test,Cc1nnc(N2CC(NC(=O)c3cc(F)cc(Cl)c3)C2)s1 +507047,Cc1nnc(N2CC(NC(=O)c3cc(F)cc(Cl)c3)C2)s1,325.03316,[M-H]-,30.0,test,Cc1nnc(N2CC(NC(=O)c3cc(F)cc(Cl)c3)C2)s1 +507048,Cc1nnc(N2CC(NC(=O)c3cc(F)cc(Cl)c3)C2)s1,325.03316,[M-H]-,60.0,test,Cc1nnc(N2CC(NC(=O)c3cc(F)cc(Cl)c3)C2)s1 +507049,Cc1nnc(N2CC(NC(=O)c3cc(F)cc(Cl)c3)C2)s1,361.00984,[M+Cl]-,20.0,test,Cc1nnc(N2CC(NC(=O)c3cc(F)cc(Cl)c3)C2)s1 +507050,Cc1nnc(N2CC(NC(=O)c3cc(F)cc(Cl)c3)C2)s1,361.00984,[M+Cl]-,20.0,test,Cc1nnc(N2CC(NC(=O)c3cc(F)cc(Cl)c3)C2)s1 +507051,Cc1nnc(N2CC(NC(=O)c3cc(F)cc(Cl)c3)C2)s1,361.00984,[M+Cl]-,60.0,test,Cc1nnc(N2CC(NC(=O)c3cc(F)cc(Cl)c3)C2)s1 +507052,Cc1nnc(N2CC(NC(=O)c3cc(F)cc(Cl)c3)C2)s1,327.04771,[M+H]+,20.0,test,Cc1nnc(N2CC(NC(=O)c3cc(F)cc(Cl)c3)C2)s1 +507053,Cc1nnc(N2CC(NC(=O)c3cc(F)cc(Cl)c3)C2)s1,327.04771,[M+H]+,20.0,test,Cc1nnc(N2CC(NC(=O)c3cc(F)cc(Cl)c3)C2)s1 +507054,Cc1nnc(N2CC(NC(=O)c3cc(F)cc(Cl)c3)C2)s1,327.04771,[M+H]+,45.0,test,Cc1nnc(N2CC(NC(=O)c3cc(F)cc(Cl)c3)C2)s1 +507055,Cc1nnc(N2CC(NC(=O)c3cc(F)cc(Cl)c3)C2)s1,327.04771,[M+H]+,60.0,test,Cc1nnc(N2CC(NC(=O)c3cc(F)cc(Cl)c3)C2)s1 +507056,Cc1nnc(N2CC(NC(=O)c3cc(F)cc(Cl)c3)C2)s1,327.04771,[M+H]+,20.0,test,Cc1nnc(N2CC(NC(=O)c3cc(F)cc(Cl)c3)C2)s1 +507057,Cc1nnc(N2CC(NC(=O)c3cc(F)cc(Cl)c3)C2)s1,327.04771,[M+H]+,45.0,test,Cc1nnc(N2CC(NC(=O)c3cc(F)cc(Cl)c3)C2)s1 +507058,Cc1nnc(N2CC(NC(=O)c3cc(F)cc(Cl)c3)C2)s1,327.04771,[M+H]+,20.0,test,Cc1nnc(N2CC(NC(=O)c3cc(F)cc(Cl)c3)C2)s1 +507059,Cc1nnc(N2CC(NC(=O)c3cc(F)cc(Cl)c3)C2)s1,327.04771,[M+H]+,60.0,test,Cc1nnc(N2CC(NC(=O)c3cc(F)cc(Cl)c3)C2)s1 +507060,COc1c(-c2cc(=O)[nH]c(=S)n2CC(N)=O)cc(Cl)cc1,324.02151,[M-H]-,20.0,test,COc1ccc(Cl)cc1-c1cc(=O)[nH]c(=S)n1CC(N)=O +507061,COc1c(-c2cc(=O)[nH]c(=S)n2CC(N)=O)cc(Cl)cc1,324.02151,[M-H]-,60.0,test,COc1ccc(Cl)cc1-c1cc(=O)[nH]c(=S)n1CC(N)=O +507062,COc1c(-c2cc(=O)[nH]c(=S)n2CC(N)=O)cc(Cl)cc1,324.02151,[M-H]-,15.0,test,COc1ccc(Cl)cc1-c1cc(=O)[nH]c(=S)n1CC(N)=O +507063,COc1c(-c2cc(=O)[nH]c(=S)n2CC(N)=O)cc(Cl)cc1,324.02151,[M-H]-,20.0,test,COc1ccc(Cl)cc1-c1cc(=O)[nH]c(=S)n1CC(N)=O +507064,COc1c(-c2cc(=O)[nH]c(=S)n2CC(N)=O)cc(Cl)cc1,326.03607,[M+H]+,20.0,test,COc1ccc(Cl)cc1-c1cc(=O)[nH]c(=S)n1CC(N)=O +507065,COc1c(-c2cc(=O)[nH]c(=S)n2CC(N)=O)cc(Cl)cc1,326.03607,[M+H]+,20.0,test,COc1ccc(Cl)cc1-c1cc(=O)[nH]c(=S)n1CC(N)=O +507066,COc1c(-c2cc(=O)[nH]c(=S)n2CC(N)=O)cc(Cl)cc1,326.03607,[M+H]+,60.0,test,COc1ccc(Cl)cc1-c1cc(=O)[nH]c(=S)n1CC(N)=O +507067,COc1c(-c2cc(=O)[nH]c(=S)n2CC(N)=O)cc(Cl)cc1,326.03607,[M+H]+,15.0,test,COc1ccc(Cl)cc1-c1cc(=O)[nH]c(=S)n1CC(N)=O +507068,COc1c(-c2cc(=O)[nH]c(=S)n2CC(N)=O)cc(Cl)cc1,326.03607,[M+H]+,20.0,test,COc1ccc(Cl)cc1-c1cc(=O)[nH]c(=S)n1CC(N)=O +507069,O=C(CSCc1cc(=O)[nH]c(=O)[nH]1)Nc1ccc(Cl)cc1,324.02151,[M-H]-,20.0,test,O=C(CSCc1cc(=O)[nH]c(=O)[nH]1)Nc1ccc(Cl)cc1 +507070,O=C(CSCc1cc(=O)[nH]c(=O)[nH]1)Nc1ccc(Cl)cc1,324.02151,[M-H]-,20.0,test,O=C(CSCc1cc(=O)[nH]c(=O)[nH]1)Nc1ccc(Cl)cc1 +507071,O=C(CSCc1cc(=O)[nH]c(=O)[nH]1)Nc1ccc(Cl)cc1,324.02151,[M-H]-,60.0,test,O=C(CSCc1cc(=O)[nH]c(=O)[nH]1)Nc1ccc(Cl)cc1 +507072,O=C(CSCc1cc(=O)[nH]c(=O)[nH]1)Nc1ccc(Cl)cc1,324.02151,[M-H]-,30.0,test,O=C(CSCc1cc(=O)[nH]c(=O)[nH]1)Nc1ccc(Cl)cc1 +507073,O=C(CSCc1cc(=O)[nH]c(=O)[nH]1)Nc1ccc(Cl)cc1,324.02151,[M-H]-,20.0,test,O=C(CSCc1cc(=O)[nH]c(=O)[nH]1)Nc1ccc(Cl)cc1 +507074,O=C(CSCc1cc(=O)[nH]c(=O)[nH]1)Nc1ccc(Cl)cc1,324.02151,[M-H]-,30.0,test,O=C(CSCc1cc(=O)[nH]c(=O)[nH]1)Nc1ccc(Cl)cc1 +507075,O=C(CSCc1cc(=O)[nH]c(=O)[nH]1)Nc1ccc(Cl)cc1,324.02151,[M-H]-,20.0,test,O=C(CSCc1cc(=O)[nH]c(=O)[nH]1)Nc1ccc(Cl)cc1 +507076,O=C(CSCc1cc(=O)[nH]c(=O)[nH]1)Nc1ccc(Cl)cc1,324.02151,[M-H]-,60.0,test,O=C(CSCc1cc(=O)[nH]c(=O)[nH]1)Nc1ccc(Cl)cc1 +507077,O=C(CSCc1cc(=O)[nH]c(=O)[nH]1)Nc1ccc(Cl)cc1,359.99819,[M+Cl]-,20.0,test,O=C(CSCc1cc(=O)[nH]c(=O)[nH]1)Nc1ccc(Cl)cc1 +507078,O=C(CSCc1cc(=O)[nH]c(=O)[nH]1)Nc1ccc(Cl)cc1,359.99819,[M+Cl]-,20.0,test,O=C(CSCc1cc(=O)[nH]c(=O)[nH]1)Nc1ccc(Cl)cc1 +507079,O=C(CSCc1cc(=O)[nH]c(=O)[nH]1)Nc1ccc(Cl)cc1,359.99819,[M+Cl]-,60.0,test,O=C(CSCc1cc(=O)[nH]c(=O)[nH]1)Nc1ccc(Cl)cc1 +507080,O=C(CSCc1cc(=O)[nH]c(=O)[nH]1)Nc1ccc(Cl)cc1,359.99819,[M+Cl]-,15.0,test,O=C(CSCc1cc(=O)[nH]c(=O)[nH]1)Nc1ccc(Cl)cc1 +507081,O=C(CSCc1cc(=O)[nH]c(=O)[nH]1)Nc1ccc(Cl)cc1,359.99819,[M+Cl]-,20.0,test,O=C(CSCc1cc(=O)[nH]c(=O)[nH]1)Nc1ccc(Cl)cc1 +507082,C/C(=N\NC1=NC(=O)C(CC(=O)O)S1)c1ccc(Cl)cc1,324.02151,[M-H]-,20.0,test,C/C(=N\NC1=NC(=O)C(CC(=O)O)S1)c1ccc(Cl)cc1 +507083,C/C(=N\NC1=NC(=O)C(CC(=O)O)S1)c1ccc(Cl)cc1,324.02151,[M-H]-,20.0,test,C/C(=N\NC1=NC(=O)C(CC(=O)O)S1)c1ccc(Cl)cc1 +507084,C/C(=N\NC1=NC(=O)C(CC(=O)O)S1)c1ccc(Cl)cc1,324.02151,[M-H]-,60.0,test,C/C(=N\NC1=NC(=O)C(CC(=O)O)S1)c1ccc(Cl)cc1 +507085,C/C(=N\NC1=NC(=O)C(CC(=O)O)S1)c1ccc(Cl)cc1,324.02151,[M-H]-,30.0,test,C/C(=N\NC1=NC(=O)C(CC(=O)O)S1)c1ccc(Cl)cc1 +507086,C/C(=N\NC1=NC(=O)C(CC(=O)O)S1)c1ccc(Cl)cc1,324.02151,[M-H]-,20.0,test,C/C(=N\NC1=NC(=O)C(CC(=O)O)S1)c1ccc(Cl)cc1 +507087,C/C(=N\NC1=NC(=O)C(CC(=O)O)S1)c1ccc(Cl)cc1,324.02151,[M-H]-,30.0,test,C/C(=N\NC1=NC(=O)C(CC(=O)O)S1)c1ccc(Cl)cc1 +507088,C/C(=N\NC1=NC(=O)C(CC(=O)O)S1)c1ccc(Cl)cc1,324.02151,[M-H]-,20.0,test,C/C(=N\NC1=NC(=O)C(CC(=O)O)S1)c1ccc(Cl)cc1 +507089,C/C(=N\NC1=NC(=O)C(CC(=O)O)S1)c1ccc(Cl)cc1,324.02151,[M-H]-,60.0,test,C/C(=N\NC1=NC(=O)C(CC(=O)O)S1)c1ccc(Cl)cc1 +507090,C/C(=N\NC1=NC(=O)C(CC(=O)O)S1)c1ccc(Cl)cc1,326.03607,[M+H]+,20.0,test,C/C(=N\NC1=NC(=O)C(CC(=O)O)S1)c1ccc(Cl)cc1 +507091,C/C(=N\NC1=NC(=O)C(CC(=O)O)S1)c1ccc(Cl)cc1,326.03607,[M+H]+,20.0,test,C/C(=N\NC1=NC(=O)C(CC(=O)O)S1)c1ccc(Cl)cc1 +507092,C/C(=N\NC1=NC(=O)C(CC(=O)O)S1)c1ccc(Cl)cc1,326.03607,[M+H]+,60.0,test,C/C(=N\NC1=NC(=O)C(CC(=O)O)S1)c1ccc(Cl)cc1 +507093,C/C(=N\NC1=NC(=O)C(CC(=O)O)S1)c1ccc(Cl)cc1,326.03607,[M+H]+,30.0,test,C/C(=N\NC1=NC(=O)C(CC(=O)O)S1)c1ccc(Cl)cc1 +507094,C/C(=N\NC1=NC(=O)C(CC(=O)O)S1)c1ccc(Cl)cc1,326.03607,[M+H]+,20.0,test,C/C(=N\NC1=NC(=O)C(CC(=O)O)S1)c1ccc(Cl)cc1 +507095,O=C(CSCc1cc(=O)[nH]c(=O)[nH]1)Nc1ccc(Cl)cc1,326.03607,[M+H]+,20.0,test,O=C(CSCc1cc(=O)[nH]c(=O)[nH]1)Nc1ccc(Cl)cc1 +507096,O=C(CSCc1cc(=O)[nH]c(=O)[nH]1)Nc1ccc(Cl)cc1,326.03607,[M+H]+,20.0,test,O=C(CSCc1cc(=O)[nH]c(=O)[nH]1)Nc1ccc(Cl)cc1 +507097,O=C(CSCc1cc(=O)[nH]c(=O)[nH]1)Nc1ccc(Cl)cc1,326.03607,[M+H]+,30.0,test,O=C(CSCc1cc(=O)[nH]c(=O)[nH]1)Nc1ccc(Cl)cc1 +507098,O=C(CSCc1cc(=O)[nH]c(=O)[nH]1)Nc1ccc(Cl)cc1,326.03607,[M+H]+,60.0,test,O=C(CSCc1cc(=O)[nH]c(=O)[nH]1)Nc1ccc(Cl)cc1 +507099,O=C(CSCc1cc(=O)[nH]c(=O)[nH]1)Nc1ccc(Cl)cc1,326.03607,[M+H]+,20.0,test,O=C(CSCc1cc(=O)[nH]c(=O)[nH]1)Nc1ccc(Cl)cc1 +507100,N#Cc1cccc(CN2C(=O)CCC2C(=O)O)c1,243.07752,[M-H]-,20.0,test,N#Cc1cccc(CN2C(=O)CCC2C(=O)O)c1 +507101,N#Cc1cccc(CN2C(=O)CCC2C(=O)O)c1,243.07752,[M-H]-,20.0,test,N#Cc1cccc(CN2C(=O)CCC2C(=O)O)c1 +507102,N#Cc1cccc(CN2C(=O)CCC2C(=O)O)c1,243.07752,[M-H]-,60.0,test,N#Cc1cccc(CN2C(=O)CCC2C(=O)O)c1 +507103,N#Cc1cccc(CN2C(=O)CCC2C(=O)O)c1,243.07752,[M-H]-,30.0,test,N#Cc1cccc(CN2C(=O)CCC2C(=O)O)c1 +507104,N#Cc1cccc(CN2C(=O)CCC2C(=O)O)c1,243.07752,[M-H]-,20.0,test,N#Cc1cccc(CN2C(=O)CCC2C(=O)O)c1 +507105,N#Cc1cccc(CN2C(=O)CCC2C(=O)O)c1,243.07752,[M-H]-,60.0,test,N#Cc1cccc(CN2C(=O)CCC2C(=O)O)c1 +507106,N#Cc1cccc(CN2C(=O)CCC2C(=O)O)c1,243.07752,[M-H]-,30.0,test,N#Cc1cccc(CN2C(=O)CCC2C(=O)O)c1 +507107,N#Cc1cccc(CN2C(=O)CCC2C(=O)O)c1,243.07752,[M-H]-,20.0,test,N#Cc1cccc(CN2C(=O)CCC2C(=O)O)c1 +507108,Cc1cc(C(=O)NCC(=O)O)nc2ccccc12,243.07752,[M-H]-,20.0,test,Cc1cc(C(=O)NCC(=O)O)nc2ccccc12 +507109,Cc1cc(C(=O)NCC(=O)O)nc2ccccc12,243.07752,[M-H]-,20.0,test,Cc1cc(C(=O)NCC(=O)O)nc2ccccc12 +507110,Cc1cc(C(=O)NCC(=O)O)nc2ccccc12,243.07752,[M-H]-,60.0,test,Cc1cc(C(=O)NCC(=O)O)nc2ccccc12 +507111,Cc1cc(C(=O)NCC(=O)O)nc2ccccc12,243.07752,[M-H]-,15.0,test,Cc1cc(C(=O)NCC(=O)O)nc2ccccc12 +507112,Cc1cc(C(=O)NCC(=O)O)nc2ccccc12,243.07752,[M-H]-,20.0,test,Cc1cc(C(=O)NCC(=O)O)nc2ccccc12 +507113,O=C(O)c1c2COCCn2c(-c2ccccc2)n1,227.08151,[M+H-H2O]+,20.0,test,O=C(O)c1nc(-c2ccccc2)n2c1COCC2 +507114,O=C(O)c1c2COCCn2c(-c2ccccc2)n1,227.08151,[M+H-H2O]+,60.0,test,O=C(O)c1nc(-c2ccccc2)n2c1COCC2 +507115,O=C(O)c1c2COCCn2c(-c2ccccc2)n1,227.08151,[M+H-H2O]+,30.0,test,O=C(O)c1nc(-c2ccccc2)n2c1COCC2 +507116,O=C(O)c1c2COCCn2c(-c2ccccc2)n1,227.08151,[M+H-H2O]+,20.0,test,O=C(O)c1nc(-c2ccccc2)n2c1COCC2 +507117,O=C(O)c1c2COCCn2c(-c2ccccc2)n1,245.09207,[M+H]+,20.0,test,O=C(O)c1nc(-c2ccccc2)n2c1COCC2 +507118,O=C(O)c1c2COCCn2c(-c2ccccc2)n1,245.09207,[M+H]+,20.0,test,O=C(O)c1nc(-c2ccccc2)n2c1COCC2 +507119,O=C(O)c1c2COCCn2c(-c2ccccc2)n1,245.09207,[M+H]+,60.0,test,O=C(O)c1nc(-c2ccccc2)n2c1COCC2 +507120,O=C(O)c1c2COCCn2c(-c2ccccc2)n1,245.09207,[M+H]+,20.0,test,O=C(O)c1nc(-c2ccccc2)n2c1COCC2 +507121,O=C(O)c1c2COCCn2c(-c2ccccc2)n1,245.09207,[M+H]+,60.0,test,O=C(O)c1nc(-c2ccccc2)n2c1COCC2 +507122,O=C(O)c1c2COCCn2c(-c2ccccc2)n1,245.09207,[M+H]+,20.0,test,O=C(O)c1nc(-c2ccccc2)n2c1COCC2 +507123,O=C(O)c1c2COCCn2c(-c2ccccc2)n1,267.07401,[M+Na]+,20.0,test,O=C(O)c1nc(-c2ccccc2)n2c1COCC2 +507124,O=C(O)c1c2COCCn2c(-c2ccccc2)n1,267.07401,[M+Na]+,20.0,test,O=C(O)c1nc(-c2ccccc2)n2c1COCC2 +507125,O=C(O)c1c2COCCn2c(-c2ccccc2)n1,267.07401,[M+Na]+,60.0,test,O=C(O)c1nc(-c2ccccc2)n2c1COCC2 +507126,O=C(O)c1c2COCCn2c(-c2ccccc2)n1,267.07401,[M+Na]+,30.0,test,O=C(O)c1nc(-c2ccccc2)n2c1COCC2 +507127,O=C(O)c1c2COCCn2c(-c2ccccc2)n1,267.07401,[M+Na]+,20.0,test,O=C(O)c1nc(-c2ccccc2)n2c1COCC2 +507128,N#Cc1cccc(CN2C(=O)CCC2C(=O)O)c1,245.09207,[M+H]+,20.0,test,N#Cc1cccc(CN2C(=O)CCC2C(=O)O)c1 +507129,N#Cc1cccc(CN2C(=O)CCC2C(=O)O)c1,245.09207,[M+H]+,20.0,test,N#Cc1cccc(CN2C(=O)CCC2C(=O)O)c1 +507130,N#Cc1cccc(CN2C(=O)CCC2C(=O)O)c1,245.09207,[M+H]+,60.0,test,N#Cc1cccc(CN2C(=O)CCC2C(=O)O)c1 +507131,N#Cc1cccc(CN2C(=O)CCC2C(=O)O)c1,245.09207,[M+H]+,30.0,test,N#Cc1cccc(CN2C(=O)CCC2C(=O)O)c1 +507132,N#Cc1cccc(CN2C(=O)CCC2C(=O)O)c1,245.09207,[M+H]+,20.0,test,N#Cc1cccc(CN2C(=O)CCC2C(=O)O)c1 +507133,Cc1cc(C(=O)NCC(=O)O)nc2ccccc12,245.09207,[M+H]+,20.0,test,Cc1cc(C(=O)NCC(=O)O)nc2ccccc12 +507134,Cc1cc(C(=O)NCC(=O)O)nc2ccccc12,245.09207,[M+H]+,20.0,test,Cc1cc(C(=O)NCC(=O)O)nc2ccccc12 +507135,Cc1cc(C(=O)NCC(=O)O)nc2ccccc12,245.09207,[M+H]+,60.0,test,Cc1cc(C(=O)NCC(=O)O)nc2ccccc12 +507136,Cc1cc(C(=O)NCC(=O)O)nc2ccccc12,245.09207,[M+H]+,30.0,test,Cc1cc(C(=O)NCC(=O)O)nc2ccccc12 +507137,Cc1cc(C(=O)NCC(=O)O)nc2ccccc12,245.09207,[M+H]+,20.0,test,Cc1cc(C(=O)NCC(=O)O)nc2ccccc12 +507138,Cc1cc(C(=O)NCC(=O)O)nc2ccccc12,245.09207,[M+H]+,60.0,test,Cc1cc(C(=O)NCC(=O)O)nc2ccccc12 +507139,Cc1cc(C(=O)NCC(=O)O)nc2ccccc12,245.09207,[M+H]+,30.0,test,Cc1cc(C(=O)NCC(=O)O)nc2ccccc12 +507140,Cc1cc(C(=O)NCC(=O)O)nc2ccccc12,245.09207,[M+H]+,20.0,test,Cc1cc(C(=O)NCC(=O)O)nc2ccccc12 +507141,O=C(Cn1cnnn1)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nncs3)CS[C@H]12,441.02164,[M+H]+,20.0,test,O=C(Cn1cnnn1)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nncs3)CS[C@H]12 +507142,O=C(Cn1cnnn1)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nncs3)CS[C@H]12,441.02164,[M+H]+,20.0,test,O=C(Cn1cnnn1)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nncs3)CS[C@H]12 +507143,O=C(Cn1cnnn1)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nncs3)CS[C@H]12,441.02164,[M+H]+,60.0,test,O=C(Cn1cnnn1)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nncs3)CS[C@H]12 +507144,O=C(Cn1cnnn1)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nncs3)CS[C@H]12,441.02164,[M+H]+,15.0,test,O=C(Cn1cnnn1)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nncs3)CS[C@H]12 +507145,O=C(Cn1cnnn1)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nncs3)CS[C@H]12,441.02164,[M+H]+,20.0,test,O=C(Cn1cnnn1)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nncs3)CS[C@H]12 +507146,CC(=O)N(Cc1c(Br)ccc(F)c1)c1cn(C)nc1,326.02988,[M+H]+,20.0,test,CC(=O)N(Cc1cc(F)ccc1Br)c1cnn(C)c1 +507147,CC(=O)N(Cc1c(Br)ccc(F)c1)c1cn(C)nc1,326.02988,[M+H]+,20.0,test,CC(=O)N(Cc1cc(F)ccc1Br)c1cnn(C)c1 +507148,CC(=O)N(Cc1c(Br)ccc(F)c1)c1cn(C)nc1,326.02988,[M+H]+,60.0,test,CC(=O)N(Cc1cc(F)ccc1Br)c1cnn(C)c1 +507149,CC(=O)N(Cc1c(Br)ccc(F)c1)c1cn(C)nc1,326.02988,[M+H]+,30.0,test,CC(=O)N(Cc1cc(F)ccc1Br)c1cnn(C)c1 +507150,CC(=O)N(Cc1c(Br)ccc(F)c1)c1cn(C)nc1,326.02988,[M+H]+,20.0,test,CC(=O)N(Cc1cc(F)ccc1Br)c1cnn(C)c1 +507151,CC(=O)N(Cc1cc(F)ccc1Br)c1cnn(C)c1,326.02988,[M+H]+,20.0,test,CC(=O)N(Cc1cc(F)ccc1Br)c1cnn(C)c1 +507152,CC(=O)N(Cc1cc(F)ccc1Br)c1cnn(C)c1,326.02988,[M+H]+,20.0,test,CC(=O)N(Cc1cc(F)ccc1Br)c1cnn(C)c1 +507153,CC(=O)N(Cc1cc(F)ccc1Br)c1cnn(C)c1,326.02988,[M+H]+,60.0,test,CC(=O)N(Cc1cc(F)ccc1Br)c1cnn(C)c1 +507154,CC(=O)N(Cc1cc(F)ccc1Br)c1cnn(C)c1,326.02988,[M+H]+,30.0,test,CC(=O)N(Cc1cc(F)ccc1Br)c1cnn(C)c1 +507155,CC(=O)N(Cc1cc(F)ccc1Br)c1cnn(C)c1,326.02988,[M+H]+,20.0,test,CC(=O)N(Cc1cc(F)ccc1Br)c1cnn(C)c1 +507156,SC(=NCCc1ccccn1)Nc1ncc(Br)cc1,337.01171,[M+H]+,20.0,test,SC(=NCCc1ccccn1)Nc1ccc(Br)cn1 +507157,SC(=NCCc1ccccn1)Nc1ncc(Br)cc1,337.01171,[M+H]+,20.0,test,SC(=NCCc1ccccn1)Nc1ccc(Br)cn1 +507158,SC(=NCCc1ccccn1)Nc1ncc(Br)cc1,337.01171,[M+H]+,60.0,test,SC(=NCCc1ccccn1)Nc1ccc(Br)cn1 +507159,SC(=NCCc1ccccn1)Nc1ncc(Br)cc1,337.01171,[M+H]+,15.0,test,SC(=NCCc1ccccn1)Nc1ccc(Br)cn1 +507160,SC(=NCCc1ccccn1)Nc1ncc(Br)cc1,337.01171,[M+H]+,20.0,test,SC(=NCCc1ccccn1)Nc1ccc(Br)cn1 +507161,Cc1cc(NC(=O)COc2ccc(Cl)cc2Cl)n(C)n1,312.03121,[M-H]-,20.0,test,Cc1cc(NC(=O)COc2ccc(Cl)cc2Cl)n(C)n1 +507162,Cc1cc(NC(=O)COc2ccc(Cl)cc2Cl)n(C)n1,312.03121,[M-H]-,20.0,test,Cc1cc(NC(=O)COc2ccc(Cl)cc2Cl)n(C)n1 +507163,Cc1cc(NC(=O)COc2ccc(Cl)cc2Cl)n(C)n1,312.03121,[M-H]-,60.0,test,Cc1cc(NC(=O)COc2ccc(Cl)cc2Cl)n(C)n1 +507164,Cc1cc(NC(=O)COc2ccc(Cl)cc2Cl)n(C)n1,312.03121,[M-H]-,30.0,test,Cc1cc(NC(=O)COc2ccc(Cl)cc2Cl)n(C)n1 +507165,Cc1cc(NC(=O)COc2ccc(Cl)cc2Cl)n(C)n1,312.03121,[M-H]-,20.0,test,Cc1cc(NC(=O)COc2ccc(Cl)cc2Cl)n(C)n1 +507166,Cc1cc(NC(=O)COc2ccc(Cl)cc2Cl)n(C)n1,312.03121,[M-H]-,30.0,test,Cc1cc(NC(=O)COc2ccc(Cl)cc2Cl)n(C)n1 +507167,Cc1cc(NC(=O)COc2ccc(Cl)cc2Cl)n(C)n1,312.03121,[M-H]-,60.0,test,Cc1cc(NC(=O)COc2ccc(Cl)cc2Cl)n(C)n1 +507168,Cc1cc(NC(=O)COc2ccc(Cl)cc2Cl)n(C)n1,312.03121,[M-H]-,20.0,test,Cc1cc(NC(=O)COc2ccc(Cl)cc2Cl)n(C)n1 +507169,Cc1cc(NC(=O)COc2ccc(Cl)cc2Cl)n(C)n1,348.00788,[M+Cl]-,20.0,test,Cc1cc(NC(=O)COc2ccc(Cl)cc2Cl)n(C)n1 +507170,Cc1cc(NC(=O)COc2ccc(Cl)cc2Cl)n(C)n1,348.00788,[M+Cl]-,20.0,test,Cc1cc(NC(=O)COc2ccc(Cl)cc2Cl)n(C)n1 +507171,Cc1cc(NC(=O)COc2ccc(Cl)cc2Cl)n(C)n1,348.00788,[M+Cl]-,60.0,test,Cc1cc(NC(=O)COc2ccc(Cl)cc2Cl)n(C)n1 +507172,Cc1cc(NC(=O)COc2ccc(Cl)cc2Cl)n(C)n1,348.00788,[M+Cl]-,15.0,test,Cc1cc(NC(=O)COc2ccc(Cl)cc2Cl)n(C)n1 +507173,Cc1cc(NC(=O)COc2ccc(Cl)cc2Cl)n(C)n1,348.00788,[M+Cl]-,20.0,test,Cc1cc(NC(=O)COc2ccc(Cl)cc2Cl)n(C)n1 +507174,Cc1cc(NC(=O)COc2ccc(Cl)cc2Cl)n(C)n1,314.04576,[M+H]+,20.0,test,Cc1cc(NC(=O)COc2ccc(Cl)cc2Cl)n(C)n1 +507175,Cc1cc(NC(=O)COc2ccc(Cl)cc2Cl)n(C)n1,314.04576,[M+H]+,20.0,test,Cc1cc(NC(=O)COc2ccc(Cl)cc2Cl)n(C)n1 +507176,Cc1cc(NC(=O)COc2ccc(Cl)cc2Cl)n(C)n1,314.04576,[M+H]+,60.0,test,Cc1cc(NC(=O)COc2ccc(Cl)cc2Cl)n(C)n1 +507177,Cc1cc(NC(=O)COc2ccc(Cl)cc2Cl)n(C)n1,314.04576,[M+H]+,30.0,test,Cc1cc(NC(=O)COc2ccc(Cl)cc2Cl)n(C)n1 +507178,Cc1cc(NC(=O)COc2ccc(Cl)cc2Cl)n(C)n1,314.04576,[M+H]+,20.0,test,Cc1cc(NC(=O)COc2ccc(Cl)cc2Cl)n(C)n1 +507179,Cc1cc(NC(=O)COc2ccc(Cl)cc2Cl)n(C)n1,314.04576,[M+H]+,20.0,test,Cc1cc(NC(=O)COc2ccc(Cl)cc2Cl)n(C)n1 +507180,Cc1cc(NC(=O)COc2ccc(Cl)cc2Cl)n(C)n1,314.04576,[M+H]+,30.0,test,Cc1cc(NC(=O)COc2ccc(Cl)cc2Cl)n(C)n1 +507181,Cc1cc(NC(=O)COc2ccc(Cl)cc2Cl)n(C)n1,314.04576,[M+H]+,60.0,test,Cc1cc(NC(=O)COc2ccc(Cl)cc2Cl)n(C)n1 +507182,Cc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1N,295.03135,[M-H]-,20.0,test,Cc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1N +507183,Cc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1N,295.03135,[M-H]-,20.0,test,Cc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1N +507184,Cc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1N,295.03135,[M-H]-,60.0,test,Cc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1N +507185,Cc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1N,295.03135,[M-H]-,20.0,test,Cc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1N +507186,Cc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1N,295.03135,[M-H]-,20.0,test,Cc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1N +507187,Cc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1N,295.03135,[M-H]-,60.0,test,Cc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1N +507188,O=C(NCc1cccs1)N1CCc2c(cc(Cl)s2)C1,313.02306,[M+H]+,20.0,test,O=C(NCc1cccs1)N1CCc2sc(Cl)cc2C1 +507189,O=C(NCc1cccs1)N1CCc2c(cc(Cl)s2)C1,313.02306,[M+H]+,20.0,test,O=C(NCc1cccs1)N1CCc2sc(Cl)cc2C1 +507190,O=C(NCc1cccs1)N1CCc2c(cc(Cl)s2)C1,313.02306,[M+H]+,60.0,test,O=C(NCc1cccs1)N1CCc2sc(Cl)cc2C1 +507191,O=C(NCc1cccs1)N1CCc2c(cc(Cl)s2)C1,313.02306,[M+H]+,15.0,test,O=C(NCc1cccs1)N1CCc2sc(Cl)cc2C1 +507192,O=C(NCc1cccs1)N1CCc2c(cc(Cl)s2)C1,313.02306,[M+H]+,20.0,test,O=C(NCc1cccs1)N1CCc2sc(Cl)cc2C1 +507193,CCc1c(C(=O)N/N=C/c2ccc(Cl)s2)csc1C,311.00851,[M-H]-,20.0,test,CCc1c(C(=O)N/N=C/c2ccc(Cl)s2)csc1C +507194,CCc1c(C(=O)N/N=C/c2ccc(Cl)s2)csc1C,311.00851,[M-H]-,20.0,test,CCc1c(C(=O)N/N=C/c2ccc(Cl)s2)csc1C +507195,CCc1c(C(=O)N/N=C/c2ccc(Cl)s2)csc1C,311.00851,[M-H]-,60.0,test,CCc1c(C(=O)N/N=C/c2ccc(Cl)s2)csc1C +507196,CCc1c(C(=O)N/N=C/c2ccc(Cl)s2)csc1C,311.00851,[M-H]-,30.0,test,CCc1c(C(=O)N/N=C/c2ccc(Cl)s2)csc1C +507197,CCc1c(C(=O)N/N=C/c2ccc(Cl)s2)csc1C,311.00851,[M-H]-,20.0,test,CCc1c(C(=O)N/N=C/c2ccc(Cl)s2)csc1C +507198,CCc1c(C(=O)N/N=C/c2ccc(Cl)s2)csc1C,311.00851,[M-H]-,20.0,test,CCc1c(C(=O)N/N=C/c2ccc(Cl)s2)csc1C +507199,CCc1c(C(=O)N/N=C/c2ccc(Cl)s2)csc1C,311.00851,[M-H]-,30.0,test,CCc1c(C(=O)N/N=C/c2ccc(Cl)s2)csc1C +507200,CCc1c(C(=O)N/N=C/c2ccc(Cl)s2)csc1C,311.00851,[M-H]-,60.0,test,CCc1c(C(=O)N/N=C/c2ccc(Cl)s2)csc1C +507201,CCc1c(C(=O)N/N=C/c2ccc(Cl)s2)csc1C,346.98518,[M+Cl]-,20.0,test,CCc1c(C(=O)N/N=C/c2ccc(Cl)s2)csc1C +507202,CCc1c(C(=O)N/N=C/c2ccc(Cl)s2)csc1C,346.98518,[M+Cl]-,20.0,test,CCc1c(C(=O)N/N=C/c2ccc(Cl)s2)csc1C +507203,CCc1c(C(=O)N/N=C/c2ccc(Cl)s2)csc1C,346.98518,[M+Cl]-,60.0,test,CCc1c(C(=O)N/N=C/c2ccc(Cl)s2)csc1C +507204,CCc1c(C(=O)N/N=C/c2ccc(Cl)s2)csc1C,346.98518,[M+Cl]-,15.0,test,CCc1c(C(=O)N/N=C/c2ccc(Cl)s2)csc1C +507205,CCc1c(C(=O)N/N=C/c2ccc(Cl)s2)csc1C,346.98518,[M+Cl]-,20.0,test,CCc1c(C(=O)N/N=C/c2ccc(Cl)s2)csc1C +507206,O=C(NCc1cccs1)N1CCc2sc(Cl)cc2C1,357.01399,[M+FA]-,20.0,test,O=C(NCc1cccs1)N1CCc2sc(Cl)cc2C1 +507207,O=C(NCc1cccs1)N1CCc2sc(Cl)cc2C1,357.01399,[M+FA]-,20.0,test,O=C(NCc1cccs1)N1CCc2sc(Cl)cc2C1 +507208,O=C(NCc1cccs1)N1CCc2sc(Cl)cc2C1,357.01399,[M+FA]-,60.0,test,O=C(NCc1cccs1)N1CCc2sc(Cl)cc2C1 +507209,O=C(NCc1cccs1)N1CCc2sc(Cl)cc2C1,357.01399,[M+FA]-,15.0,test,O=C(NCc1cccs1)N1CCc2sc(Cl)cc2C1 +507210,O=C(NCc1cccs1)N1CCc2sc(Cl)cc2C1,357.01399,[M+FA]-,20.0,test,O=C(NCc1cccs1)N1CCc2sc(Cl)cc2C1 +507211,CCc1c(C(=O)N/N=C/c2ccc(Cl)s2)csc1C,313.02306,[M+H]+,20.0,test,CCc1c(C(=O)N/N=C/c2ccc(Cl)s2)csc1C +507212,CCc1c(C(=O)N/N=C/c2ccc(Cl)s2)csc1C,313.02306,[M+H]+,20.0,test,CCc1c(C(=O)N/N=C/c2ccc(Cl)s2)csc1C +507213,CCc1c(C(=O)N/N=C/c2ccc(Cl)s2)csc1C,313.02306,[M+H]+,60.0,test,CCc1c(C(=O)N/N=C/c2ccc(Cl)s2)csc1C +507214,CCc1c(C(=O)N/N=C/c2ccc(Cl)s2)csc1C,313.02306,[M+H]+,30.0,test,CCc1c(C(=O)N/N=C/c2ccc(Cl)s2)csc1C +507215,CCc1c(C(=O)N/N=C/c2ccc(Cl)s2)csc1C,313.02306,[M+H]+,20.0,test,CCc1c(C(=O)N/N=C/c2ccc(Cl)s2)csc1C +507216,O=C(NCc1cccs1)N1CCc2sc(Cl)cc2C1,313.02306,[M+H]+,20.0,test,O=C(NCc1cccs1)N1CCc2sc(Cl)cc2C1 +507217,O=C(NCc1cccs1)N1CCc2sc(Cl)cc2C1,313.02306,[M+H]+,20.0,test,O=C(NCc1cccs1)N1CCc2sc(Cl)cc2C1 +507218,O=C(NCc1cccs1)N1CCc2sc(Cl)cc2C1,313.02306,[M+H]+,60.0,test,O=C(NCc1cccs1)N1CCc2sc(Cl)cc2C1 +507219,O=C(NCc1cccs1)N1CCc2sc(Cl)cc2C1,313.02306,[M+H]+,15.0,test,O=C(NCc1cccs1)N1CCc2sc(Cl)cc2C1 +507220,O=C(NCc1cccs1)N1CCc2sc(Cl)cc2C1,313.02306,[M+H]+,20.0,test,O=C(NCc1cccs1)N1CCc2sc(Cl)cc2C1 +507221,O=C(CN1CCN(c2ccc(F)cc2)C1=O)NCC(F)(F)F,318.08711,[M-H]-,20.0,test,O=C(CN1CCN(c2ccc(F)cc2)C1=O)NCC(F)(F)F +507222,O=C(CN1CCN(c2ccc(F)cc2)C1=O)NCC(F)(F)F,318.08711,[M-H]-,20.0,test,O=C(CN1CCN(c2ccc(F)cc2)C1=O)NCC(F)(F)F +507223,O=C(CN1CCN(c2ccc(F)cc2)C1=O)NCC(F)(F)F,318.08711,[M-H]-,60.0,test,O=C(CN1CCN(c2ccc(F)cc2)C1=O)NCC(F)(F)F +507224,O=C(CN1CCN(c2ccc(F)cc2)C1=O)NCC(F)(F)F,318.08711,[M-H]-,30.0,test,O=C(CN1CCN(c2ccc(F)cc2)C1=O)NCC(F)(F)F +507225,O=C(CN1CCN(c2ccc(F)cc2)C1=O)NCC(F)(F)F,318.08711,[M-H]-,20.0,test,O=C(CN1CCN(c2ccc(F)cc2)C1=O)NCC(F)(F)F +507226,O=C(CN1CCN(c2ccc(F)cc2)C1=O)NCC(F)(F)F,318.08711,[M-H]-,30.0,test,O=C(CN1CCN(c2ccc(F)cc2)C1=O)NCC(F)(F)F +507227,O=C(CN1CCN(c2ccc(F)cc2)C1=O)NCC(F)(F)F,318.08711,[M-H]-,20.0,test,O=C(CN1CCN(c2ccc(F)cc2)C1=O)NCC(F)(F)F +507228,O=C(CN1CCN(c2ccc(F)cc2)C1=O)NCC(F)(F)F,318.08711,[M-H]-,60.0,test,O=C(CN1CCN(c2ccc(F)cc2)C1=O)NCC(F)(F)F +507229,O=C(CN1CCN(c2ccc(F)cc2)C1=O)NCC(F)(F)F,354.06379,[M+Cl]-,20.0,test,O=C(CN1CCN(c2ccc(F)cc2)C1=O)NCC(F)(F)F +507230,O=C(CN1CCN(c2ccc(F)cc2)C1=O)NCC(F)(F)F,354.06379,[M+Cl]-,20.0,test,O=C(CN1CCN(c2ccc(F)cc2)C1=O)NCC(F)(F)F +507231,O=C(CN1CCN(c2ccc(F)cc2)C1=O)NCC(F)(F)F,354.06379,[M+Cl]-,60.0,test,O=C(CN1CCN(c2ccc(F)cc2)C1=O)NCC(F)(F)F +507232,O=C(CN1CCN(c2ccc(F)cc2)C1=O)NCC(F)(F)F,354.06379,[M+Cl]-,15.0,test,O=C(CN1CCN(c2ccc(F)cc2)C1=O)NCC(F)(F)F +507233,O=C(CN1CCN(c2ccc(F)cc2)C1=O)NCC(F)(F)F,364.09259,[M+FA]-,20.0,test,O=C(CN1CCN(c2ccc(F)cc2)C1=O)NCC(F)(F)F +507234,O=C(CN1CCN(c2ccc(F)cc2)C1=O)NCC(F)(F)F,364.09259,[M+FA]-,20.0,test,O=C(CN1CCN(c2ccc(F)cc2)C1=O)NCC(F)(F)F +507235,O=C(CN1CCN(c2ccc(F)cc2)C1=O)NCC(F)(F)F,364.09259,[M+FA]-,60.0,test,O=C(CN1CCN(c2ccc(F)cc2)C1=O)NCC(F)(F)F +507236,O=C(CN1CCN(c2ccc(F)cc2)C1=O)NCC(F)(F)F,364.09259,[M+FA]-,15.0,test,O=C(CN1CCN(c2ccc(F)cc2)C1=O)NCC(F)(F)F +507237,O=C(CN1CCN(c2ccc(F)cc2)C1=O)NCC(F)(F)F,364.09259,[M+FA]-,20.0,test,O=C(CN1CCN(c2ccc(F)cc2)C1=O)NCC(F)(F)F +507238,O=C(CN1CCN(c2ccc(F)cc2)C1=O)NCC(F)(F)F,364.09259,[M+FA]-,15.0,test,O=C(CN1CCN(c2ccc(F)cc2)C1=O)NCC(F)(F)F +507239,O=C(CN1CCN(c2ccc(F)cc2)C1=O)NCC(F)(F)F,364.09259,[M+FA]-,20.0,test,O=C(CN1CCN(c2ccc(F)cc2)C1=O)NCC(F)(F)F +507240,O=C(CN1CCN(c2ccc(F)cc2)C1=O)NCC(F)(F)F,364.09259,[M+FA]-,60.0,test,O=C(CN1CCN(c2ccc(F)cc2)C1=O)NCC(F)(F)F +507241,O=C(CN1CCN(c2ccc(F)cc2)C1=O)NCC(F)(F)F,320.10167,[M+H]+,15.0,test,O=C(CN1CCN(c2ccc(F)cc2)C1=O)NCC(F)(F)F +507242,O=C(CN1CCN(c2ccc(F)cc2)C1=O)NCC(F)(F)F,320.10167,[M+H]+,15.0,test,O=C(CN1CCN(c2ccc(F)cc2)C1=O)NCC(F)(F)F +507243,O=C(CN1CCN(c2ccc(F)cc2)C1=O)NCC(F)(F)F,320.10167,[M+H]+,20.0,test,O=C(CN1CCN(c2ccc(F)cc2)C1=O)NCC(F)(F)F +507244,O=C(CN1CCN(c2ccc(F)cc2)C1=O)NCC(F)(F)F,320.10167,[M+H]+,60.0,test,O=C(CN1CCN(c2ccc(F)cc2)C1=O)NCC(F)(F)F +507245,O=C(CN1CCN(c2ccc(F)cc2)C1=O)NCC(F)(F)F,320.10167,[M+H]+,15.0,test,O=C(CN1CCN(c2ccc(F)cc2)C1=O)NCC(F)(F)F +507246,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1csc(N)n1,384.04309,[M+H]+,20.0,test,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1csc(N)n1 +507247,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1csc(N)n1,384.04309,[M+H]+,20.0,test,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1csc(N)n1 +507248,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1csc(N)n1,384.04309,[M+H]+,60.0,test,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1csc(N)n1 +507249,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1csc(N)n1,384.04309,[M+H]+,30.0,test,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1csc(N)n1 +507250,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1csc(N)n1,384.04309,[M+H]+,20.0,test,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1csc(N)n1 +507251,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1csc(N)n1,382.02854,[M-H]-,20.0,test,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1csc(N)n1 +507252,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1csc(N)n1,382.02854,[M-H]-,20.0,test,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1csc(N)n1 +507253,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1csc(N)n1,382.02854,[M-H]-,60.0,test,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1csc(N)n1 +507254,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1csc(N)n1,382.02854,[M-H]-,15.0,test,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1csc(N)n1 +507255,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1csc(N)n1,382.02854,[M-H]-,20.0,test,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1csc(N)n1 +507256,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1csc(N)n1,384.04309,[M+H]+,20.0,test,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1csc(N)n1 +507257,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1csc(N)n1,384.04309,[M+H]+,20.0,test,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1csc(N)n1 +507258,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1csc(N)n1,384.04309,[M+H]+,60.0,test,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1csc(N)n1 +507259,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1csc(N)n1,384.04309,[M+H]+,30.0,test,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1csc(N)n1 +507260,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1csc(N)n1,384.04309,[M+H]+,20.0,test,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1csc(N)n1 +507261,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1csc(N)n1,384.04309,[M+H]+,60.0,test,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1csc(N)n1 +507262,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1csc(N)n1,384.04309,[M+H]+,30.0,test,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1csc(N)n1 +507263,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1csc(N)n1,384.04309,[M+H]+,20.0,test,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1csc(N)n1 +507264,CNc1nc(-c2nc(-c3csc(NC)n3)ccc2)cs1,304.06851,[M+H]+,20.0,test,CNc1nc(-c2cccc(-c3csc(NC)n3)n2)cs1 +507265,CNc1nc(-c2nc(-c3csc(NC)n3)ccc2)cs1,304.06851,[M+H]+,20.0,test,CNc1nc(-c2cccc(-c3csc(NC)n3)n2)cs1 +507266,CNc1nc(-c2nc(-c3csc(NC)n3)ccc2)cs1,304.06851,[M+H]+,60.0,test,CNc1nc(-c2cccc(-c3csc(NC)n3)n2)cs1 +507267,CNc1nc(-c2nc(-c3csc(NC)n3)ccc2)cs1,304.06851,[M+H]+,20.0,test,CNc1nc(-c2cccc(-c3csc(NC)n3)n2)cs1 +507268,CNc1nc(-c2nc(-c3csc(NC)n3)ccc2)cs1,304.06851,[M+H]+,60.0,test,CNc1nc(-c2cccc(-c3csc(NC)n3)n2)cs1 +507269,CSc1c2nc(N3CC(n4nccn4)C3)sc2ccc1,304.06851,[M+H]+,20.0,test,CSc1cccc2sc(N3CC(n4nccn4)C3)nc12 +507270,CSc1c2nc(N3CC(n4nccn4)C3)sc2ccc1,304.06851,[M+H]+,20.0,test,CSc1cccc2sc(N3CC(n4nccn4)C3)nc12 +507271,CSc1c2nc(N3CC(n4nccn4)C3)sc2ccc1,304.06851,[M+H]+,60.0,test,CSc1cccc2sc(N3CC(n4nccn4)C3)nc12 +507272,CSc1c2nc(N3CC(n4nccn4)C3)sc2ccc1,304.06851,[M+H]+,20.0,test,CSc1cccc2sc(N3CC(n4nccn4)C3)nc12 +507273,CSc1c2nc(N3CC(n4nccn4)C3)sc2ccc1,304.06851,[M+H]+,45.0,test,CSc1cccc2sc(N3CC(n4nccn4)C3)nc12 +507274,CSc1c2nc(N3CC(n4nccn4)C3)sc2ccc1,304.06851,[M+H]+,60.0,test,CSc1cccc2sc(N3CC(n4nccn4)C3)nc12 +507275,CSc1c2nc(N3CC(n4nccn4)C3)sc2ccc1,304.06851,[M+H]+,20.0,test,CSc1cccc2sc(N3CC(n4nccn4)C3)nc12 +507276,CSc1c2nc(N3CC(n4nccn4)C3)sc2ccc1,304.06851,[M+H]+,45.0,test,CSc1cccc2sc(N3CC(n4nccn4)C3)nc12 +507277,CSc1c2nc(N3CC(n4nccn4)C3)sc2ccc1,326.05045,[M+Na]+,20.0,test,CSc1cccc2sc(N3CC(n4nccn4)C3)nc12 +507278,CSc1c2nc(N3CC(n4nccn4)C3)sc2ccc1,326.05045,[M+Na]+,20.0,test,CSc1cccc2sc(N3CC(n4nccn4)C3)nc12 +507279,CSc1c2nc(N3CC(n4nccn4)C3)sc2ccc1,326.05045,[M+Na]+,60.0,test,CSc1cccc2sc(N3CC(n4nccn4)C3)nc12 +507280,CSc1c2nc(N3CC(n4nccn4)C3)sc2ccc1,326.05045,[M+Na]+,30.0,test,CSc1cccc2sc(N3CC(n4nccn4)C3)nc12 +507281,CSc1c2nc(N3CC(n4nccn4)C3)sc2ccc1,326.05045,[M+Na]+,20.0,test,CSc1cccc2sc(N3CC(n4nccn4)C3)nc12 +507282,CNc1nc(-c2cccc(-c3csc(NC)n3)n2)cs1,304.06851,[M+H]+,20.0,test,CNc1nc(-c2cccc(-c3csc(NC)n3)n2)cs1 +507283,CNc1nc(-c2cccc(-c3csc(NC)n3)n2)cs1,304.06851,[M+H]+,20.0,test,CNc1nc(-c2cccc(-c3csc(NC)n3)n2)cs1 +507284,CNc1nc(-c2cccc(-c3csc(NC)n3)n2)cs1,304.06851,[M+H]+,45.0,test,CNc1nc(-c2cccc(-c3csc(NC)n3)n2)cs1 +507285,CNc1nc(-c2cccc(-c3csc(NC)n3)n2)cs1,304.06851,[M+H]+,60.0,test,CNc1nc(-c2cccc(-c3csc(NC)n3)n2)cs1 +507286,CNc1nc(-c2cccc(-c3csc(NC)n3)n2)cs1,304.06851,[M+H]+,20.0,test,CNc1nc(-c2cccc(-c3csc(NC)n3)n2)cs1 +507287,CNc1nc(-c2cccc(-c3csc(NC)n3)n2)cs1,304.06851,[M+H]+,60.0,test,CNc1nc(-c2cccc(-c3csc(NC)n3)n2)cs1 +507288,CNc1nc(-c2cccc(-c3csc(NC)n3)n2)cs1,304.06851,[M+H]+,20.0,test,CNc1nc(-c2cccc(-c3csc(NC)n3)n2)cs1 +507289,CNc1nc(-c2cccc(-c3csc(NC)n3)n2)cs1,304.06851,[M+H]+,45.0,test,CNc1nc(-c2cccc(-c3csc(NC)n3)n2)cs1 +507290,CSc1cccc2sc(N3CC(n4nccn4)C3)nc12,304.06851,[M+H]+,20.0,test,CSc1cccc2sc(N3CC(n4nccn4)C3)nc12 +507291,CSc1cccc2sc(N3CC(n4nccn4)C3)nc12,304.06851,[M+H]+,20.0,test,CSc1cccc2sc(N3CC(n4nccn4)C3)nc12 +507292,CSc1cccc2sc(N3CC(n4nccn4)C3)nc12,304.06851,[M+H]+,45.0,test,CSc1cccc2sc(N3CC(n4nccn4)C3)nc12 +507293,CSc1cccc2sc(N3CC(n4nccn4)C3)nc12,304.06851,[M+H]+,60.0,test,CSc1cccc2sc(N3CC(n4nccn4)C3)nc12 +507294,CSc1cccc2sc(N3CC(n4nccn4)C3)nc12,304.06851,[M+H]+,20.0,test,CSc1cccc2sc(N3CC(n4nccn4)C3)nc12 +507295,CCCNS(=O)(=O)Nc1ncnc(Cl)c1-c1ccc(Br)cc1,402.96366,[M-H]-,20.0,test,CCCNS(=O)(=O)Nc1ncnc(Cl)c1-c1ccc(Br)cc1 +507296,CCCNS(=O)(=O)Nc1ncnc(Cl)c1-c1ccc(Br)cc1,402.96366,[M-H]-,20.0,test,CCCNS(=O)(=O)Nc1ncnc(Cl)c1-c1ccc(Br)cc1 +507297,CCCNS(=O)(=O)Nc1ncnc(Cl)c1-c1ccc(Br)cc1,402.96366,[M-H]-,60.0,test,CCCNS(=O)(=O)Nc1ncnc(Cl)c1-c1ccc(Br)cc1 +507298,CCCNS(=O)(=O)Nc1ncnc(Cl)c1-c1ccc(Br)cc1,402.96366,[M-H]-,30.0,test,CCCNS(=O)(=O)Nc1ncnc(Cl)c1-c1ccc(Br)cc1 +507299,CCCNS(=O)(=O)Nc1ncnc(Cl)c1-c1ccc(Br)cc1,402.96366,[M-H]-,20.0,test,CCCNS(=O)(=O)Nc1ncnc(Cl)c1-c1ccc(Br)cc1 +507300,CCCNS(=O)(=O)Nc1ncnc(Cl)c1-c1ccc(Br)cc1,402.96366,[M-H]-,60.0,test,CCCNS(=O)(=O)Nc1ncnc(Cl)c1-c1ccc(Br)cc1 +507301,CCCNS(=O)(=O)Nc1ncnc(Cl)c1-c1ccc(Br)cc1,402.96366,[M-H]-,30.0,test,CCCNS(=O)(=O)Nc1ncnc(Cl)c1-c1ccc(Br)cc1 +507302,CCCNS(=O)(=O)Nc1ncnc(Cl)c1-c1ccc(Br)cc1,402.96366,[M-H]-,20.0,test,CCCNS(=O)(=O)Nc1ncnc(Cl)c1-c1ccc(Br)cc1 +507303,Brc1cnc(N2CCC(c3ccsc3)CC2)nc1,324.01646,[M+H]+,20.0,test,Brc1cnc(N2CCC(c3ccsc3)CC2)nc1 +507304,Brc1cnc(N2CCC(c3ccsc3)CC2)nc1,324.01646,[M+H]+,20.0,test,Brc1cnc(N2CCC(c3ccsc3)CC2)nc1 +507305,Brc1cnc(N2CCC(c3ccsc3)CC2)nc1,324.01646,[M+H]+,45.0,test,Brc1cnc(N2CCC(c3ccsc3)CC2)nc1 +507306,Brc1cnc(N2CCC(c3ccsc3)CC2)nc1,324.01646,[M+H]+,60.0,test,Brc1cnc(N2CCC(c3ccsc3)CC2)nc1 +507307,Brc1cnc(N2CCC(c3ccsc3)CC2)nc1,324.01646,[M+H]+,20.0,test,Brc1cnc(N2CCC(c3ccsc3)CC2)nc1 +507308,O=C(c1nn2cc(Br)cnc2n1)N1CCOCC12CCOC2,368.03528,[M+H]+,20.0,test,O=C(c1nc2ncc(Br)cn2n1)N1CCOCC12CCOC2 +507309,O=C(c1nn2cc(Br)cnc2n1)N1CCOCC12CCOC2,368.03528,[M+H]+,20.0,test,O=C(c1nc2ncc(Br)cn2n1)N1CCOCC12CCOC2 +507310,O=C(c1nn2cc(Br)cnc2n1)N1CCOCC12CCOC2,368.03528,[M+H]+,60.0,test,O=C(c1nc2ncc(Br)cn2n1)N1CCOCC12CCOC2 +507311,O=C(c1nn2cc(Br)cnc2n1)N1CCOCC12CCOC2,368.03528,[M+H]+,20.0,test,O=C(c1nc2ncc(Br)cn2n1)N1CCOCC12CCOC2 +507312,O=C(c1nn2cc(Br)cnc2n1)N1CCOCC12CCOC2,368.03528,[M+H]+,45.0,test,O=C(c1nc2ncc(Br)cn2n1)N1CCOCC12CCOC2 +507313,Cc1c(S(=O)(=O)NC(C)c2cc(F)c(Cl)cc2Cl)n(C)nc1,364.0095,[M-H]-,20.0,test,Cc1cnn(C)c1S(=O)(=O)NC(C)c1cc(F)c(Cl)cc1Cl +507314,Cc1c(S(=O)(=O)NC(C)c2cc(F)c(Cl)cc2Cl)n(C)nc1,364.0095,[M-H]-,20.0,test,Cc1cnn(C)c1S(=O)(=O)NC(C)c1cc(F)c(Cl)cc1Cl +507315,Cc1c(S(=O)(=O)NC(C)c2cc(F)c(Cl)cc2Cl)n(C)nc1,364.0095,[M-H]-,60.0,test,Cc1cnn(C)c1S(=O)(=O)NC(C)c1cc(F)c(Cl)cc1Cl +507316,Cc1c(S(=O)(=O)NC(C)c2cc(F)c(Cl)cc2Cl)n(C)nc1,364.0095,[M-H]-,30.0,test,Cc1cnn(C)c1S(=O)(=O)NC(C)c1cc(F)c(Cl)cc1Cl +507317,Cc1c(S(=O)(=O)NC(C)c2cc(F)c(Cl)cc2Cl)n(C)nc1,364.0095,[M-H]-,20.0,test,Cc1cnn(C)c1S(=O)(=O)NC(C)c1cc(F)c(Cl)cc1Cl +507318,Cc1c(S(=O)(=O)NC(C)c2cc(F)c(Cl)cc2Cl)n(C)nc1,364.0095,[M-H]-,60.0,test,Cc1cnn(C)c1S(=O)(=O)NC(C)c1cc(F)c(Cl)cc1Cl +507319,Cc1c(S(=O)(=O)NC(C)c2cc(F)c(Cl)cc2Cl)n(C)nc1,364.0095,[M-H]-,30.0,test,Cc1cnn(C)c1S(=O)(=O)NC(C)c1cc(F)c(Cl)cc1Cl +507320,Cc1c(S(=O)(=O)NC(C)c2cc(F)c(Cl)cc2Cl)n(C)nc1,364.0095,[M-H]-,20.0,test,Cc1cnn(C)c1S(=O)(=O)NC(C)c1cc(F)c(Cl)cc1Cl +507321,Cc1c(S(=O)(=O)NC(C)c2cc(F)c(Cl)cc2Cl)n(C)nc1,366.02406,[M+H]+,20.0,test,Cc1cnn(C)c1S(=O)(=O)NC(C)c1cc(F)c(Cl)cc1Cl +507322,Cc1c(S(=O)(=O)NC(C)c2cc(F)c(Cl)cc2Cl)n(C)nc1,366.02406,[M+H]+,20.0,test,Cc1cnn(C)c1S(=O)(=O)NC(C)c1cc(F)c(Cl)cc1Cl +507323,Cc1c(S(=O)(=O)NC(C)c2cc(F)c(Cl)cc2Cl)n(C)nc1,366.02406,[M+H]+,60.0,test,Cc1cnn(C)c1S(=O)(=O)NC(C)c1cc(F)c(Cl)cc1Cl +507324,Cc1c(S(=O)(=O)NC(C)c2cc(F)c(Cl)cc2Cl)n(C)nc1,366.02406,[M+H]+,30.0,test,Cc1cnn(C)c1S(=O)(=O)NC(C)c1cc(F)c(Cl)cc1Cl +507325,Cc1c(S(=O)(=O)NC(C)c2cc(F)c(Cl)cc2Cl)n(C)nc1,366.02406,[M+H]+,20.0,test,Cc1cnn(C)c1S(=O)(=O)NC(C)c1cc(F)c(Cl)cc1Cl +507326,Cc1n[nH]c(C)c1S(=O)(=O)N1CCOc2c1cc(Cl)cc2,326.03716,[M-H]-,20.0,test,Cc1n[nH]c(C)c1S(=O)(=O)N1CCOc2ccc(Cl)cc21 +507327,Cc1n[nH]c(C)c1S(=O)(=O)N1CCOc2c1cc(Cl)cc2,326.03716,[M-H]-,20.0,test,Cc1n[nH]c(C)c1S(=O)(=O)N1CCOc2ccc(Cl)cc21 +507328,Cc1n[nH]c(C)c1S(=O)(=O)N1CCOc2c1cc(Cl)cc2,326.03716,[M-H]-,60.0,test,Cc1n[nH]c(C)c1S(=O)(=O)N1CCOc2ccc(Cl)cc21 +507329,Cc1n[nH]c(C)c1S(=O)(=O)N1CCOc2c1cc(Cl)cc2,326.03716,[M-H]-,30.0,test,Cc1n[nH]c(C)c1S(=O)(=O)N1CCOc2ccc(Cl)cc21 +507330,Cc1n[nH]c(C)c1S(=O)(=O)N1CCOc2c1cc(Cl)cc2,326.03716,[M-H]-,20.0,test,Cc1n[nH]c(C)c1S(=O)(=O)N1CCOc2ccc(Cl)cc21 +507331,Cc1n[nH]c(C)c1S(=O)(=O)N1CCOc2c1cc(Cl)cc2,326.03716,[M-H]-,60.0,test,Cc1n[nH]c(C)c1S(=O)(=O)N1CCOc2ccc(Cl)cc21 +507332,Cc1n[nH]c(C)c1S(=O)(=O)N1CCOc2c1cc(Cl)cc2,326.03716,[M-H]-,30.0,test,Cc1n[nH]c(C)c1S(=O)(=O)N1CCOc2ccc(Cl)cc21 +507333,Cc1n[nH]c(C)c1S(=O)(=O)N1CCOc2c1cc(Cl)cc2,326.03716,[M-H]-,20.0,test,Cc1n[nH]c(C)c1S(=O)(=O)N1CCOc2ccc(Cl)cc21 +507334,Cc1n[nH]c(C)c1S(=O)(=O)N1CCOc2c1cc(Cl)cc2,328.05172,[M+H]+,20.0,test,Cc1n[nH]c(C)c1S(=O)(=O)N1CCOc2ccc(Cl)cc21 +507335,Cc1n[nH]c(C)c1S(=O)(=O)N1CCOc2c1cc(Cl)cc2,328.05172,[M+H]+,20.0,test,Cc1n[nH]c(C)c1S(=O)(=O)N1CCOc2ccc(Cl)cc21 +507336,Cc1n[nH]c(C)c1S(=O)(=O)N1CCOc2c1cc(Cl)cc2,328.05172,[M+H]+,60.0,test,Cc1n[nH]c(C)c1S(=O)(=O)N1CCOc2ccc(Cl)cc21 +507337,Cc1n[nH]c(C)c1S(=O)(=O)N1CCOc2c1cc(Cl)cc2,328.05172,[M+H]+,30.0,test,Cc1n[nH]c(C)c1S(=O)(=O)N1CCOc2ccc(Cl)cc21 +507338,Cc1n[nH]c(C)c1S(=O)(=O)N1CCOc2c1cc(Cl)cc2,328.05172,[M+H]+,20.0,test,Cc1n[nH]c(C)c1S(=O)(=O)N1CCOc2ccc(Cl)cc21 +507339,Cc1nnc2c(N3CC(Cn4cc(Cl)cn4)C3)nccn12,304.1072,[M+H]+,20.0,test,Cc1nnc2c(N3CC(Cn4cc(Cl)cn4)C3)nccn12 +507340,Cc1nnc2c(N3CC(Cn4cc(Cl)cn4)C3)nccn12,304.1072,[M+H]+,20.0,test,Cc1nnc2c(N3CC(Cn4cc(Cl)cn4)C3)nccn12 +507341,Cc1nnc2c(N3CC(Cn4cc(Cl)cn4)C3)nccn12,304.1072,[M+H]+,45.0,test,Cc1nnc2c(N3CC(Cn4cc(Cl)cn4)C3)nccn12 +507342,Cc1nnc2c(N3CC(Cn4cc(Cl)cn4)C3)nccn12,304.1072,[M+H]+,60.0,test,Cc1nnc2c(N3CC(Cn4cc(Cl)cn4)C3)nccn12 +507343,Cc1nnc2c(N3CC(Cn4cc(Cl)cn4)C3)nccn12,304.1072,[M+H]+,20.0,test,Cc1nnc2c(N3CC(Cn4cc(Cl)cn4)C3)nccn12 +507344,O=S(=O)(NC[C@H](O)Cc1ccccc1)c1ccc(Cl)s1,330.00309,[M-H]-,20.0,test,O=S(=O)(NC[C@H](O)Cc1ccccc1)c1ccc(Cl)s1 +507345,O=S(=O)(NC[C@H](O)Cc1ccccc1)c1ccc(Cl)s1,330.00309,[M-H]-,20.0,test,O=S(=O)(NC[C@H](O)Cc1ccccc1)c1ccc(Cl)s1 +507346,O=S(=O)(NC[C@H](O)Cc1ccccc1)c1ccc(Cl)s1,330.00309,[M-H]-,60.0,test,O=S(=O)(NC[C@H](O)Cc1ccccc1)c1ccc(Cl)s1 +507347,O=S(=O)(NC[C@H](O)Cc1ccccc1)c1ccc(Cl)s1,330.00309,[M-H]-,30.0,test,O=S(=O)(NC[C@H](O)Cc1ccccc1)c1ccc(Cl)s1 +507348,O=S(=O)(NC[C@H](O)Cc1ccccc1)c1ccc(Cl)s1,330.00309,[M-H]-,20.0,test,O=S(=O)(NC[C@H](O)Cc1ccccc1)c1ccc(Cl)s1 +507349,O=S(=O)(NC[C@H](O)Cc1ccccc1)c1ccc(Cl)s1,330.00309,[M-H]-,60.0,test,O=S(=O)(NC[C@H](O)Cc1ccccc1)c1ccc(Cl)s1 +507350,O=S(=O)(NC[C@H](O)Cc1ccccc1)c1ccc(Cl)s1,330.00309,[M-H]-,30.0,test,O=S(=O)(NC[C@H](O)Cc1ccccc1)c1ccc(Cl)s1 +507351,O=S(=O)(NC[C@H](O)Cc1ccccc1)c1ccc(Cl)s1,330.00309,[M-H]-,20.0,test,O=S(=O)(NC[C@H](O)Cc1ccccc1)c1ccc(Cl)s1 +507352,O=S(=O)(NC[C@H](O)Cc1ccccc1)c1ccc(Cl)s1,365.97976,[M+Cl]-,20.0,test,O=S(=O)(NC[C@H](O)Cc1ccccc1)c1ccc(Cl)s1 +507353,O=S(=O)(NC[C@H](O)Cc1ccccc1)c1ccc(Cl)s1,365.97976,[M+Cl]-,20.0,test,O=S(=O)(NC[C@H](O)Cc1ccccc1)c1ccc(Cl)s1 +507354,O=S(=O)(NC[C@H](O)Cc1ccccc1)c1ccc(Cl)s1,365.97976,[M+Cl]-,60.0,test,O=S(=O)(NC[C@H](O)Cc1ccccc1)c1ccc(Cl)s1 +507355,O=S(=O)(NC[C@H](O)Cc1ccccc1)c1ccc(Cl)s1,365.97976,[M+Cl]-,15.0,test,O=S(=O)(NC[C@H](O)Cc1ccccc1)c1ccc(Cl)s1 +507356,O=S(=O)(NC[C@H](O)Cc1ccccc1)c1ccc(Cl)s1,365.97976,[M+Cl]-,20.0,test,O=S(=O)(NC[C@H](O)Cc1ccccc1)c1ccc(Cl)s1 +507357,CN(Cc1ncnn1CC(F)F)S(=O)(=O)c1ccc(C(=O)O)cc1,359.06311,[M-H]-,20.0,test,CN(Cc1ncnn1CC(F)F)S(=O)(=O)c1ccc(C(=O)O)cc1 +507358,CN(Cc1ncnn1CC(F)F)S(=O)(=O)c1ccc(C(=O)O)cc1,359.06311,[M-H]-,20.0,test,CN(Cc1ncnn1CC(F)F)S(=O)(=O)c1ccc(C(=O)O)cc1 +507359,CN(Cc1ncnn1CC(F)F)S(=O)(=O)c1ccc(C(=O)O)cc1,359.06311,[M-H]-,60.0,test,CN(Cc1ncnn1CC(F)F)S(=O)(=O)c1ccc(C(=O)O)cc1 +507360,CN(Cc1ncnn1CC(F)F)S(=O)(=O)c1ccc(C(=O)O)cc1,359.06311,[M-H]-,30.0,test,CN(Cc1ncnn1CC(F)F)S(=O)(=O)c1ccc(C(=O)O)cc1 +507361,CN(Cc1ncnn1CC(F)F)S(=O)(=O)c1ccc(C(=O)O)cc1,359.06311,[M-H]-,20.0,test,CN(Cc1ncnn1CC(F)F)S(=O)(=O)c1ccc(C(=O)O)cc1 +507362,CN(Cc1ncnn1CC(F)F)S(=O)(=O)c1ccc(C(=O)O)cc1,359.06311,[M-H]-,60.0,test,CN(Cc1ncnn1CC(F)F)S(=O)(=O)c1ccc(C(=O)O)cc1 +507363,CN(Cc1ncnn1CC(F)F)S(=O)(=O)c1ccc(C(=O)O)cc1,359.06311,[M-H]-,30.0,test,CN(Cc1ncnn1CC(F)F)S(=O)(=O)c1ccc(C(=O)O)cc1 +507364,CN(Cc1ncnn1CC(F)F)S(=O)(=O)c1ccc(C(=O)O)cc1,359.06311,[M-H]-,20.0,test,CN(Cc1ncnn1CC(F)F)S(=O)(=O)c1ccc(C(=O)O)cc1 +507365,CN(Cc1ncnn1CC(F)F)S(=O)(=O)c1ccc(C(=O)O)cc1,361.07766,[M+H]+,20.0,test,CN(Cc1ncnn1CC(F)F)S(=O)(=O)c1ccc(C(=O)O)cc1 +507366,CN(Cc1ncnn1CC(F)F)S(=O)(=O)c1ccc(C(=O)O)cc1,361.07766,[M+H]+,20.0,test,CN(Cc1ncnn1CC(F)F)S(=O)(=O)c1ccc(C(=O)O)cc1 +507367,CN(Cc1ncnn1CC(F)F)S(=O)(=O)c1ccc(C(=O)O)cc1,361.07766,[M+H]+,60.0,test,CN(Cc1ncnn1CC(F)F)S(=O)(=O)c1ccc(C(=O)O)cc1 +507368,CN(Cc1ncnn1CC(F)F)S(=O)(=O)c1ccc(C(=O)O)cc1,361.07766,[M+H]+,30.0,test,CN(Cc1ncnn1CC(F)F)S(=O)(=O)c1ccc(C(=O)O)cc1 +507369,CN(Cc1ncnn1CC(F)F)S(=O)(=O)c1ccc(C(=O)O)cc1,361.07766,[M+H]+,20.0,test,CN(Cc1ncnn1CC(F)F)S(=O)(=O)c1ccc(C(=O)O)cc1 +507370,Nc1cc2c(cc1N)C1CC2CN(C(=O)C(F)(F)F)C1,286.11617,[M+H]+,20.0,test,Nc1cc2c(cc1N)C1CC2CN(C(=O)C(F)(F)F)C1 +507371,Nc1cc2c(cc1N)C1CC2CN(C(=O)C(F)(F)F)C1,286.11617,[M+H]+,20.0,test,Nc1cc2c(cc1N)C1CC2CN(C(=O)C(F)(F)F)C1 +507372,Nc1cc2c(cc1N)C1CC2CN(C(=O)C(F)(F)F)C1,286.11617,[M+H]+,60.0,test,Nc1cc2c(cc1N)C1CC2CN(C(=O)C(F)(F)F)C1 +507373,Nc1cc2c(cc1N)C1CC2CN(C(=O)C(F)(F)F)C1,286.11617,[M+H]+,15.0,test,Nc1cc2c(cc1N)C1CC2CN(C(=O)C(F)(F)F)C1 +507374,Nc1cc2c(cc1N)C1CC2CN(C(=O)C(F)(F)F)C1,286.11617,[M+H]+,20.0,test,Nc1cc2c(cc1N)C1CC2CN(C(=O)C(F)(F)F)C1 +507375,Nc1cc2c(cc1N)C1CC2CN(C(=O)C(F)(F)F)C1,286.11617,[M+H]+,45.0,test,Nc1cc2c(cc1N)C1CC2CN(C(=O)C(F)(F)F)C1 +507376,Nc1cc2c(cc1N)C1CC2CN(C(=O)C(F)(F)F)C1,286.11617,[M+H]+,60.0,test,Nc1cc2c(cc1N)C1CC2CN(C(=O)C(F)(F)F)C1 +507377,Nc1cc2c(cc1N)C1CC2CN(C(=O)C(F)(F)F)C1,286.11617,[M+H]+,20.0,test,Nc1cc2c(cc1N)C1CC2CN(C(=O)C(F)(F)F)C1 +507378,O=C1OCCN1C1CCN(c2cccc(C(F)(F)F)n2)C1,302.11109,[M+H]+,20.0,test,O=C1OCCN1C1CCN(c2cccc(C(F)(F)F)n2)C1 +507379,O=C1OCCN1C1CCN(c2cccc(C(F)(F)F)n2)C1,302.11109,[M+H]+,20.0,test,O=C1OCCN1C1CCN(c2cccc(C(F)(F)F)n2)C1 +507380,O=C1OCCN1C1CCN(c2cccc(C(F)(F)F)n2)C1,302.11109,[M+H]+,60.0,test,O=C1OCCN1C1CCN(c2cccc(C(F)(F)F)n2)C1 +507381,O=C1OCCN1C1CCN(c2cccc(C(F)(F)F)n2)C1,302.11109,[M+H]+,20.0,test,O=C1OCCN1C1CCN(c2cccc(C(F)(F)F)n2)C1 +507382,O=C1OCCN1C1CCN(c2cccc(C(F)(F)F)n2)C1,302.11109,[M+H]+,45.0,test,O=C1OCCN1C1CCN(c2cccc(C(F)(F)F)n2)C1 +507383,O=C(O)C1CN(Cc2ccccc2)CC1C(F)(F)F,272.09039,[M-H]-,20.0,test,O=C(O)C1CN(Cc2ccccc2)CC1C(F)(F)F +507384,O=C(O)C1CN(Cc2ccccc2)CC1C(F)(F)F,272.09039,[M-H]-,20.0,test,O=C(O)C1CN(Cc2ccccc2)CC1C(F)(F)F +507385,O=C(O)C1CN(Cc2ccccc2)CC1C(F)(F)F,272.09039,[M-H]-,60.0,test,O=C(O)C1CN(Cc2ccccc2)CC1C(F)(F)F +507386,O=C(O)C1CN(Cc2ccccc2)CC1C(F)(F)F,272.09039,[M-H]-,30.0,test,O=C(O)C1CN(Cc2ccccc2)CC1C(F)(F)F +507387,O=C(O)C1CN(Cc2ccccc2)CC1C(F)(F)F,272.09039,[M-H]-,20.0,test,O=C(O)C1CN(Cc2ccccc2)CC1C(F)(F)F +507388,O=C(O)C1CN(Cc2ccccc2)CC1C(F)(F)F,272.09039,[M-H]-,20.0,test,O=C(O)C1CN(Cc2ccccc2)CC1C(F)(F)F +507389,O=C(O)C1CN(Cc2ccccc2)CC1C(F)(F)F,272.09039,[M-H]-,30.0,test,O=C(O)C1CN(Cc2ccccc2)CC1C(F)(F)F +507390,O=C(O)C1CN(Cc2ccccc2)CC1C(F)(F)F,272.09039,[M-H]-,60.0,test,O=C(O)C1CN(Cc2ccccc2)CC1C(F)(F)F +507391,O=C(O)C1CN(Cc2ccccc2)CC1C(F)(F)F,274.10494,[M+H]+,20.0,test,O=C(O)C1CN(Cc2ccccc2)CC1C(F)(F)F +507392,O=C(O)C1CN(Cc2ccccc2)CC1C(F)(F)F,274.10494,[M+H]+,20.0,test,O=C(O)C1CN(Cc2ccccc2)CC1C(F)(F)F +507393,O=C(O)C1CN(Cc2ccccc2)CC1C(F)(F)F,274.10494,[M+H]+,60.0,test,O=C(O)C1CN(Cc2ccccc2)CC1C(F)(F)F +507394,O=C(O)C1CN(Cc2ccccc2)CC1C(F)(F)F,274.10494,[M+H]+,30.0,test,O=C(O)C1CN(Cc2ccccc2)CC1C(F)(F)F +507395,O=C(O)C1CN(Cc2ccccc2)CC1C(F)(F)F,274.10494,[M+H]+,20.0,test,O=C(O)C1CN(Cc2ccccc2)CC1C(F)(F)F +507396,O=C(O)C1CN(Cc2ccccc2)CC1C(F)(F)F,274.10494,[M+H]+,60.0,test,O=C(O)C1CN(Cc2ccccc2)CC1C(F)(F)F +507397,O=C(O)C1CN(Cc2ccccc2)CC1C(F)(F)F,274.10494,[M+H]+,30.0,test,O=C(O)C1CN(Cc2ccccc2)CC1C(F)(F)F +507398,O=C(O)C1CN(Cc2ccccc2)CC1C(F)(F)F,274.10494,[M+H]+,20.0,test,O=C(O)C1CN(Cc2ccccc2)CC1C(F)(F)F +507399,O=C(c1n[nH]nc1)N1CCN(c2ccc(F)cc2)CC1,274.11096,[M-H]-,20.0,test,O=C(c1cn[nH]n1)N1CCN(c2ccc(F)cc2)CC1 +507400,O=C(c1n[nH]nc1)N1CCN(c2ccc(F)cc2)CC1,274.11096,[M-H]-,20.0,test,O=C(c1cn[nH]n1)N1CCN(c2ccc(F)cc2)CC1 +507401,O=C(c1n[nH]nc1)N1CCN(c2ccc(F)cc2)CC1,274.11096,[M-H]-,60.0,test,O=C(c1cn[nH]n1)N1CCN(c2ccc(F)cc2)CC1 +507402,O=C(c1n[nH]nc1)N1CCN(c2ccc(F)cc2)CC1,274.11096,[M-H]-,20.0,test,O=C(c1cn[nH]n1)N1CCN(c2ccc(F)cc2)CC1 +507403,O=C(c1n[nH]nc1)N1CCN(c2ccc(F)cc2)CC1,274.11096,[M-H]-,45.0,test,O=C(c1cn[nH]n1)N1CCN(c2ccc(F)cc2)CC1 +507404,O=C(c1n[nH]nc1)N1CCN(c2ccc(F)cc2)CC1,274.11096,[M-H]-,60.0,test,O=C(c1cn[nH]n1)N1CCN(c2ccc(F)cc2)CC1 +507405,O=C(c1n[nH]nc1)N1CCN(c2ccc(F)cc2)CC1,274.11096,[M-H]-,20.0,test,O=C(c1cn[nH]n1)N1CCN(c2ccc(F)cc2)CC1 +507406,O=C(c1n[nH]nc1)N1CCN(c2ccc(F)cc2)CC1,274.11096,[M-H]-,45.0,test,O=C(c1cn[nH]n1)N1CCN(c2ccc(F)cc2)CC1 +507407,O=C(c1n[nH]nc1)N1CCN(c2ccc(F)cc2)CC1,276.12551,[M+H]+,20.0,test,O=C(c1cn[nH]n1)N1CCN(c2ccc(F)cc2)CC1 +507408,O=C(c1n[nH]nc1)N1CCN(c2ccc(F)cc2)CC1,276.12551,[M+H]+,20.0,test,O=C(c1cn[nH]n1)N1CCN(c2ccc(F)cc2)CC1 +507409,O=C(c1n[nH]nc1)N1CCN(c2ccc(F)cc2)CC1,276.12551,[M+H]+,60.0,test,O=C(c1cn[nH]n1)N1CCN(c2ccc(F)cc2)CC1 +507410,O=C(c1n[nH]nc1)N1CCN(c2ccc(F)cc2)CC1,276.12551,[M+H]+,15.0,test,O=C(c1cn[nH]n1)N1CCN(c2ccc(F)cc2)CC1 +507411,O=C(c1n[nH]nc1)N1CCN(c2ccc(F)cc2)CC1,276.12551,[M+H]+,20.0,test,O=C(c1cn[nH]n1)N1CCN(c2ccc(F)cc2)CC1 +507412,CC1=NNC(=O)C(CC(=O)Nc2ccc(I)cc2)C1,370.0058,[M-H]-,20.0,test,CC1=NNC(=O)C(CC(=O)Nc2ccc(I)cc2)C1 +507413,CC1=NNC(=O)C(CC(=O)Nc2ccc(I)cc2)C1,370.0058,[M-H]-,20.0,test,CC1=NNC(=O)C(CC(=O)Nc2ccc(I)cc2)C1 +507414,CC1=NNC(=O)C(CC(=O)Nc2ccc(I)cc2)C1,370.0058,[M-H]-,60.0,test,CC1=NNC(=O)C(CC(=O)Nc2ccc(I)cc2)C1 +507415,CC1=NNC(=O)C(CC(=O)Nc2ccc(I)cc2)C1,370.0058,[M-H]-,15.0,test,CC1=NNC(=O)C(CC(=O)Nc2ccc(I)cc2)C1 +507416,CC1=NNC(=O)C(CC(=O)Nc2ccc(I)cc2)C1,370.0058,[M-H]-,20.0,test,CC1=NNC(=O)C(CC(=O)Nc2ccc(I)cc2)C1 +507417,CC1=NNC(=O)C(CC(=O)Nc2ccc(I)cc2)C1,372.02035,[M+H]+,20.0,test,CC1=NNC(=O)C(CC(=O)Nc2ccc(I)cc2)C1 +507418,CC1=NNC(=O)C(CC(=O)Nc2ccc(I)cc2)C1,372.02035,[M+H]+,20.0,test,CC1=NNC(=O)C(CC(=O)Nc2ccc(I)cc2)C1 +507419,CC1=NNC(=O)C(CC(=O)Nc2ccc(I)cc2)C1,372.02035,[M+H]+,60.0,test,CC1=NNC(=O)C(CC(=O)Nc2ccc(I)cc2)C1 +507420,CC1=NNC(=O)C(CC(=O)Nc2ccc(I)cc2)C1,372.02035,[M+H]+,15.0,test,CC1=NNC(=O)C(CC(=O)Nc2ccc(I)cc2)C1 +507421,CC1=NNC(=O)C(CC(=O)Nc2ccc(I)cc2)C1,372.02035,[M+H]+,20.0,test,CC1=NNC(=O)C(CC(=O)Nc2ccc(I)cc2)C1 +507422,Cc1c(C(=O)N(C)C(C)C(=O)O)nc(-c2ccco2)s1,293.06015,[M-H]-,20.0,test,Cc1sc(-c2ccco2)nc1C(=O)N(C)C(C)C(=O)O +507423,Cc1c(C(=O)N(C)C(C)C(=O)O)nc(-c2ccco2)s1,293.06015,[M-H]-,20.0,test,Cc1sc(-c2ccco2)nc1C(=O)N(C)C(C)C(=O)O +507424,Cc1c(C(=O)N(C)C(C)C(=O)O)nc(-c2ccco2)s1,293.06015,[M-H]-,60.0,test,Cc1sc(-c2ccco2)nc1C(=O)N(C)C(C)C(=O)O +507425,Cc1c(C(=O)N(C)C(C)C(=O)O)nc(-c2ccco2)s1,293.06015,[M-H]-,30.0,test,Cc1sc(-c2ccco2)nc1C(=O)N(C)C(C)C(=O)O +507426,Cc1c(C(=O)N(C)C(C)C(=O)O)nc(-c2ccco2)s1,293.06015,[M-H]-,20.0,test,Cc1sc(-c2ccco2)nc1C(=O)N(C)C(C)C(=O)O +507427,CO[C@H](C)C(=O)Nc1nc2cc3c(cc2s1)OCCO3,295.0747,[M+H]+,20.0,test,CO[C@H](C)C(=O)Nc1nc2cc3c(cc2s1)OCCO3 +507428,CO[C@H](C)C(=O)Nc1nc2cc3c(cc2s1)OCCO3,295.0747,[M+H]+,20.0,test,CO[C@H](C)C(=O)Nc1nc2cc3c(cc2s1)OCCO3 +507429,CO[C@H](C)C(=O)Nc1nc2cc3c(cc2s1)OCCO3,295.0747,[M+H]+,60.0,test,CO[C@H](C)C(=O)Nc1nc2cc3c(cc2s1)OCCO3 +507430,CO[C@H](C)C(=O)Nc1nc2cc3c(cc2s1)OCCO3,295.0747,[M+H]+,30.0,test,CO[C@H](C)C(=O)Nc1nc2cc3c(cc2s1)OCCO3 +507431,CO[C@H](C)C(=O)Nc1nc2cc3c(cc2s1)OCCO3,295.0747,[M+H]+,20.0,test,CO[C@H](C)C(=O)Nc1nc2cc3c(cc2s1)OCCO3 +507432,CO[C@H](C)C(=O)Nc1nc2cc3c(cc2s1)OCCO3,295.0747,[M+H]+,60.0,test,CO[C@H](C)C(=O)Nc1nc2cc3c(cc2s1)OCCO3 +507433,CO[C@H](C)C(=O)Nc1nc2cc3c(cc2s1)OCCO3,295.0747,[M+H]+,30.0,test,CO[C@H](C)C(=O)Nc1nc2cc3c(cc2s1)OCCO3 +507434,CO[C@H](C)C(=O)Nc1nc2cc3c(cc2s1)OCCO3,295.0747,[M+H]+,20.0,test,CO[C@H](C)C(=O)Nc1nc2cc3c(cc2s1)OCCO3 +507435,Cc1c(C(=O)N(C)C(C)C(=O)O)nc(-c2ccco2)s1,295.0747,[M+H]+,20.0,test,Cc1sc(-c2ccco2)nc1C(=O)N(C)C(C)C(=O)O +507436,Cc1c(C(=O)N(C)C(C)C(=O)O)nc(-c2ccco2)s1,295.0747,[M+H]+,20.0,test,Cc1sc(-c2ccco2)nc1C(=O)N(C)C(C)C(=O)O +507437,Cc1c(C(=O)N(C)C(C)C(=O)O)nc(-c2ccco2)s1,295.0747,[M+H]+,30.0,test,Cc1sc(-c2ccco2)nc1C(=O)N(C)C(C)C(=O)O +507438,Cc1c(C(=O)N(C)C(C)C(=O)O)nc(-c2ccco2)s1,295.0747,[M+H]+,60.0,test,Cc1sc(-c2ccco2)nc1C(=O)N(C)C(C)C(=O)O +507439,Cc1c(C(=O)N(C)C(C)C(=O)O)nc(-c2ccco2)s1,295.0747,[M+H]+,20.0,test,Cc1sc(-c2ccco2)nc1C(=O)N(C)C(C)C(=O)O +507440,Cc1c(C(=O)N(C)C(C)C(=O)O)nc(-c2ccco2)s1,295.0747,[M+H]+,45.0,test,Cc1sc(-c2ccco2)nc1C(=O)N(C)C(C)C(=O)O +507441,Cc1c(C(=O)N(C)C(C)C(=O)O)nc(-c2ccco2)s1,295.0747,[M+H]+,60.0,test,Cc1sc(-c2ccco2)nc1C(=O)N(C)C(C)C(=O)O +507442,Cc1c(C(=O)N(C)C(C)C(=O)O)nc(-c2ccco2)s1,295.0747,[M+H]+,20.0,test,Cc1sc(-c2ccco2)nc1C(=O)N(C)C(C)C(=O)O +507443,COc1cc(C(=O)N2CCn3cnnc3C2)c(O)cc1,273.09931,[M-H]-,20.0,test,COc1ccc(O)c(C(=O)N2CCn3cnnc3C2)c1 +507444,COc1cc(C(=O)N2CCn3cnnc3C2)c(O)cc1,273.09931,[M-H]-,20.0,test,COc1ccc(O)c(C(=O)N2CCn3cnnc3C2)c1 +507445,COc1cc(C(=O)N2CCn3cnnc3C2)c(O)cc1,273.09931,[M-H]-,60.0,test,COc1ccc(O)c(C(=O)N2CCn3cnnc3C2)c1 +507446,COc1cc(C(=O)N2CCn3cnnc3C2)c(O)cc1,273.09931,[M-H]-,30.0,test,COc1ccc(O)c(C(=O)N2CCn3cnnc3C2)c1 +507447,COc1cc(C(=O)N2CCn3cnnc3C2)c(O)cc1,273.09931,[M-H]-,20.0,test,COc1ccc(O)c(C(=O)N2CCn3cnnc3C2)c1 +507448,COc1cc(C(=O)N2CCn3cnnc3C2)c(O)cc1,275.11387,[M+H]+,20.0,test,COc1ccc(O)c(C(=O)N2CCn3cnnc3C2)c1 +507449,COc1cc(C(=O)N2CCn3cnnc3C2)c(O)cc1,275.11387,[M+H]+,20.0,test,COc1ccc(O)c(C(=O)N2CCn3cnnc3C2)c1 +507450,COc1cc(C(=O)N2CCn3cnnc3C2)c(O)cc1,275.11387,[M+H]+,60.0,test,COc1ccc(O)c(C(=O)N2CCn3cnnc3C2)c1 +507451,COc1cc(C(=O)N2CCn3cnnc3C2)c(O)cc1,275.11387,[M+H]+,15.0,test,COc1ccc(O)c(C(=O)N2CCn3cnnc3C2)c1 +507452,COc1cc(C(=O)N2CCn3cnnc3C2)c(O)cc1,275.11387,[M+H]+,20.0,test,COc1ccc(O)c(C(=O)N2CCn3cnnc3C2)c1 +507453,NC(=O)CCC(Nc1ncnc2ccccc12)C(=O)O,273.09931,[M-H]-,20.0,test,NC(=O)CCC(Nc1ncnc2ccccc12)C(=O)O +507454,NC(=O)CCC(Nc1ncnc2ccccc12)C(=O)O,273.09931,[M-H]-,20.0,test,NC(=O)CCC(Nc1ncnc2ccccc12)C(=O)O +507455,NC(=O)CCC(Nc1ncnc2ccccc12)C(=O)O,273.09931,[M-H]-,60.0,test,NC(=O)CCC(Nc1ncnc2ccccc12)C(=O)O +507456,NC(=O)CCC(Nc1ncnc2ccccc12)C(=O)O,273.09931,[M-H]-,30.0,test,NC(=O)CCC(Nc1ncnc2ccccc12)C(=O)O +507457,NC(=O)CCC(Nc1ncnc2ccccc12)C(=O)O,273.09931,[M-H]-,20.0,test,NC(=O)CCC(Nc1ncnc2ccccc12)C(=O)O +507458,NC(=O)CCC(Nc1ncnc2ccccc12)C(=O)O,275.11387,[M+H]+,20.0,test,NC(=O)CCC(Nc1ncnc2ccccc12)C(=O)O +507459,NC(=O)CCC(Nc1ncnc2ccccc12)C(=O)O,275.11387,[M+H]+,20.0,test,NC(=O)CCC(Nc1ncnc2ccccc12)C(=O)O +507460,NC(=O)CCC(Nc1ncnc2ccccc12)C(=O)O,275.11387,[M+H]+,60.0,test,NC(=O)CCC(Nc1ncnc2ccccc12)C(=O)O +507461,NC(=O)CCC(Nc1ncnc2ccccc12)C(=O)O,275.11387,[M+H]+,30.0,test,NC(=O)CCC(Nc1ncnc2ccccc12)C(=O)O +507462,NC(=O)CCC(Nc1ncnc2ccccc12)C(=O)O,275.11387,[M+H]+,20.0,test,NC(=O)CCC(Nc1ncnc2ccccc12)C(=O)O +507463,NC(=O)CCC(Nc1ncnc2ccccc12)C(=O)O,275.11387,[M+H]+,60.0,test,NC(=O)CCC(Nc1ncnc2ccccc12)C(=O)O +507464,NC(=O)CCC(Nc1ncnc2ccccc12)C(=O)O,275.11387,[M+H]+,30.0,test,NC(=O)CCC(Nc1ncnc2ccccc12)C(=O)O +507465,NC(=O)CCC(Nc1ncnc2ccccc12)C(=O)O,275.11387,[M+H]+,20.0,test,NC(=O)CCC(Nc1ncnc2ccccc12)C(=O)O +507466,COC(=O)c1ccc(S(=O)(=O)N2CC(n3ccnn3)C2)cc1,367.07178,[M+FA]-,20.0,test,COC(=O)c1ccc(S(=O)(=O)N2CC(n3ccnn3)C2)cc1 +507467,COC(=O)c1ccc(S(=O)(=O)N2CC(n3ccnn3)C2)cc1,367.07178,[M+FA]-,20.0,test,COC(=O)c1ccc(S(=O)(=O)N2CC(n3ccnn3)C2)cc1 +507468,COC(=O)c1ccc(S(=O)(=O)N2CC(n3ccnn3)C2)cc1,367.07178,[M+FA]-,60.0,test,COC(=O)c1ccc(S(=O)(=O)N2CC(n3ccnn3)C2)cc1 +507469,COC(=O)c1ccc(S(=O)(=O)N2CC(n3ccnn3)C2)cc1,367.07178,[M+FA]-,15.0,test,COC(=O)c1ccc(S(=O)(=O)N2CC(n3ccnn3)C2)cc1 +507470,COC(=O)c1ccc(S(=O)(=O)N2CC(n3ccnn3)C2)cc1,367.07178,[M+FA]-,20.0,test,COC(=O)c1ccc(S(=O)(=O)N2CC(n3ccnn3)C2)cc1 +507471,COC(=O)c1ccc(S(=O)(=O)N2CC(n3ccnn3)C2)cc1,323.08085,[M+H]+,20.0,test,COC(=O)c1ccc(S(=O)(=O)N2CC(n3ccnn3)C2)cc1 +507472,COC(=O)c1ccc(S(=O)(=O)N2CC(n3ccnn3)C2)cc1,323.08085,[M+H]+,20.0,test,COC(=O)c1ccc(S(=O)(=O)N2CC(n3ccnn3)C2)cc1 +507473,COC(=O)c1ccc(S(=O)(=O)N2CC(n3ccnn3)C2)cc1,323.08085,[M+H]+,60.0,test,COC(=O)c1ccc(S(=O)(=O)N2CC(n3ccnn3)C2)cc1 +507474,COC(=O)c1ccc(S(=O)(=O)N2CC(n3ccnn3)C2)cc1,323.08085,[M+H]+,30.0,test,COC(=O)c1ccc(S(=O)(=O)N2CC(n3ccnn3)C2)cc1 +507475,COC(=O)c1ccc(S(=O)(=O)N2CC(n3ccnn3)C2)cc1,323.08085,[M+H]+,20.0,test,COC(=O)c1ccc(S(=O)(=O)N2CC(n3ccnn3)C2)cc1 +507476,COC(=O)c1ccc(S(=O)(=O)N2CC(n3ccnn3)C2)cc1,367.07178,[M+FA]-,20.0,test,COC(=O)c1ccc(S(=O)(=O)N2CC(n3ccnn3)C2)cc1 +507477,COC(=O)c1ccc(S(=O)(=O)N2CC(n3ccnn3)C2)cc1,367.07178,[M+FA]-,20.0,test,COC(=O)c1ccc(S(=O)(=O)N2CC(n3ccnn3)C2)cc1 +507478,COC(=O)c1ccc(S(=O)(=O)N2CC(n3ccnn3)C2)cc1,367.07178,[M+FA]-,60.0,test,COC(=O)c1ccc(S(=O)(=O)N2CC(n3ccnn3)C2)cc1 +507479,COC(=O)c1ccc(S(=O)(=O)N2CC(n3ccnn3)C2)cc1,367.07178,[M+FA]-,15.0,test,COC(=O)c1ccc(S(=O)(=O)N2CC(n3ccnn3)C2)cc1 +507480,COC(=O)c1ccc(S(=O)(=O)N2CC(n3ccnn3)C2)cc1,367.07178,[M+FA]-,20.0,test,COC(=O)c1ccc(S(=O)(=O)N2CC(n3ccnn3)C2)cc1 +507481,O=S(=O)(c1ccc2c(c1)OCCO2)N1CC(n2ccnn2)C1,323.08085,[M+H]+,20.0,test,O=S(=O)(c1ccc2c(c1)OCCO2)N1CC(n2ccnn2)C1 +507482,O=S(=O)(c1ccc2c(c1)OCCO2)N1CC(n2ccnn2)C1,323.08085,[M+H]+,20.0,test,O=S(=O)(c1ccc2c(c1)OCCO2)N1CC(n2ccnn2)C1 +507483,O=S(=O)(c1ccc2c(c1)OCCO2)N1CC(n2ccnn2)C1,323.08085,[M+H]+,60.0,test,O=S(=O)(c1ccc2c(c1)OCCO2)N1CC(n2ccnn2)C1 +507484,O=S(=O)(c1ccc2c(c1)OCCO2)N1CC(n2ccnn2)C1,323.08085,[M+H]+,30.0,test,O=S(=O)(c1ccc2c(c1)OCCO2)N1CC(n2ccnn2)C1 +507485,O=S(=O)(c1ccc2c(c1)OCCO2)N1CC(n2ccnn2)C1,323.08085,[M+H]+,20.0,test,O=S(=O)(c1ccc2c(c1)OCCO2)N1CC(n2ccnn2)C1 +507486,COC(=O)c1ccc(S(=O)(=O)N2CC(n3ccnn3)C2)cc1,323.08085,[M+H]+,30.0,test,COC(=O)c1ccc(S(=O)(=O)N2CC(n3ccnn3)C2)cc1 +507487,COC(=O)c1ccc(S(=O)(=O)N2CC(n3ccnn3)C2)cc1,323.08085,[M+H]+,30.0,test,COC(=O)c1ccc(S(=O)(=O)N2CC(n3ccnn3)C2)cc1 +507488,COC(=O)c1ccc(S(=O)(=O)N2CC(n3ccnn3)C2)cc1,323.08085,[M+H]+,60.0,test,COC(=O)c1ccc(S(=O)(=O)N2CC(n3ccnn3)C2)cc1 +507489,COC(=O)c1ccc(S(=O)(=O)N2CC(n3ccnn3)C2)cc1,323.08085,[M+H]+,20.0,test,COC(=O)c1ccc(S(=O)(=O)N2CC(n3ccnn3)C2)cc1 +507490,COC(=O)c1ccc(S(=O)(=O)N2CC(n3ccnn3)C2)cc1,323.08085,[M+H]+,30.0,test,COC(=O)c1ccc(S(=O)(=O)N2CC(n3ccnn3)C2)cc1 +507491,Cc1ccc(Cl)cc1S(=O)(=O)N1CCC(n2ccnn2)C1,327.0677,[M+H]+,30.0,test,Cc1ccc(Cl)cc1S(=O)(=O)N1CCC(n2ccnn2)C1 +507492,Cc1ccc(Cl)cc1S(=O)(=O)N1CCC(n2ccnn2)C1,327.0677,[M+H]+,30.0,test,Cc1ccc(Cl)cc1S(=O)(=O)N1CCC(n2ccnn2)C1 +507493,Cc1ccc(Cl)cc1S(=O)(=O)N1CCC(n2ccnn2)C1,327.0677,[M+H]+,20.0,test,Cc1ccc(Cl)cc1S(=O)(=O)N1CCC(n2ccnn2)C1 +507494,Cc1ccc(Cl)cc1S(=O)(=O)N1CCC(n2ccnn2)C1,327.0677,[M+H]+,60.0,test,Cc1ccc(Cl)cc1S(=O)(=O)N1CCC(n2ccnn2)C1 +507495,Cc1ccc(Cl)cc1S(=O)(=O)N1CCC(n2ccnn2)C1,327.0677,[M+H]+,30.0,test,Cc1ccc(Cl)cc1S(=O)(=O)N1CCC(n2ccnn2)C1 +507496,Cc1ccc(Cl)cc1S(=O)(=O)N1CCC(n2ccnn2)C1,327.0677,[M+H]+,60.0,test,Cc1ccc(Cl)cc1S(=O)(=O)N1CCC(n2ccnn2)C1 +507497,Cc1ccc(Cl)cc1S(=O)(=O)N1CCC(n2ccnn2)C1,327.0677,[M+H]+,20.0,test,Cc1ccc(Cl)cc1S(=O)(=O)N1CCC(n2ccnn2)C1 +507498,Cc1ccc(Cl)cc1S(=O)(=O)N1CCC(n2ccnn2)C1,327.0677,[M+H]+,30.0,test,Cc1ccc(Cl)cc1S(=O)(=O)N1CCC(n2ccnn2)C1 +507499,O=S(=O)(c1cccc(C(F)F)c1)N1CCN(c2ncn[nH]2)CC1,342.08418,[M-H]-,20.0,test,O=S(=O)(c1cccc(C(F)F)c1)N1CCN(c2ncn[nH]2)CC1 +507500,O=S(=O)(c1cccc(C(F)F)c1)N1CCN(c2ncn[nH]2)CC1,342.08418,[M-H]-,20.0,test,O=S(=O)(c1cccc(C(F)F)c1)N1CCN(c2ncn[nH]2)CC1 +507501,O=S(=O)(c1cccc(C(F)F)c1)N1CCN(c2ncn[nH]2)CC1,342.08418,[M-H]-,30.0,test,O=S(=O)(c1cccc(C(F)F)c1)N1CCN(c2ncn[nH]2)CC1 +507502,O=S(=O)(c1cccc(C(F)F)c1)N1CCN(c2ncn[nH]2)CC1,342.08418,[M-H]-,60.0,test,O=S(=O)(c1cccc(C(F)F)c1)N1CCN(c2ncn[nH]2)CC1 +507503,O=S(=O)(c1cccc(C(F)F)c1)N1CCN(c2ncn[nH]2)CC1,342.08418,[M-H]-,20.0,test,O=S(=O)(c1cccc(C(F)F)c1)N1CCN(c2ncn[nH]2)CC1 +507504,O=S(=O)(c1cccc(C(F)F)c1)N1CCN(c2ncn[nH]2)CC1,342.08418,[M-H]-,45.0,test,O=S(=O)(c1cccc(C(F)F)c1)N1CCN(c2ncn[nH]2)CC1 +507505,O=S(=O)(c1cccc(C(F)F)c1)N1CCN(c2ncn[nH]2)CC1,342.08418,[M-H]-,60.0,test,O=S(=O)(c1cccc(C(F)F)c1)N1CCN(c2ncn[nH]2)CC1 +507506,O=S(=O)(c1cccc(C(F)F)c1)N1CCN(c2ncn[nH]2)CC1,342.08418,[M-H]-,20.0,test,O=S(=O)(c1cccc(C(F)F)c1)N1CCN(c2ncn[nH]2)CC1 +507507,O=S(=O)(c1cccc(C(F)F)c1)N1CCN(c2ncn[nH]2)CC1,378.06085,[M+Cl]-,20.0,test,O=S(=O)(c1cccc(C(F)F)c1)N1CCN(c2ncn[nH]2)CC1 +507508,O=S(=O)(c1cccc(C(F)F)c1)N1CCN(c2ncn[nH]2)CC1,378.06085,[M+Cl]-,20.0,test,O=S(=O)(c1cccc(C(F)F)c1)N1CCN(c2ncn[nH]2)CC1 +507509,O=S(=O)(c1cccc(C(F)F)c1)N1CCN(c2ncn[nH]2)CC1,378.06085,[M+Cl]-,60.0,test,O=S(=O)(c1cccc(C(F)F)c1)N1CCN(c2ncn[nH]2)CC1 +507510,O=S(=O)(c1cccc(C(F)F)c1)N1CCN(c2ncn[nH]2)CC1,378.06085,[M+Cl]-,15.0,test,O=S(=O)(c1cccc(C(F)F)c1)N1CCN(c2ncn[nH]2)CC1 +507511,O=S(=O)(c1cccc(C(F)F)c1)N1CCN(c2ncn[nH]2)CC1,378.06085,[M+Cl]-,20.0,test,O=S(=O)(c1cccc(C(F)F)c1)N1CCN(c2ncn[nH]2)CC1 +507512,O=S(=O)(c1cccc(C(F)F)c1)N1CCN(c2ncn[nH]2)CC1,388.08965,[M+FA]-,20.0,test,O=S(=O)(c1cccc(C(F)F)c1)N1CCN(c2ncn[nH]2)CC1 +507513,O=S(=O)(c1cccc(C(F)F)c1)N1CCN(c2ncn[nH]2)CC1,388.08965,[M+FA]-,20.0,test,O=S(=O)(c1cccc(C(F)F)c1)N1CCN(c2ncn[nH]2)CC1 +507514,O=S(=O)(c1cccc(C(F)F)c1)N1CCN(c2ncn[nH]2)CC1,388.08965,[M+FA]-,60.0,test,O=S(=O)(c1cccc(C(F)F)c1)N1CCN(c2ncn[nH]2)CC1 +507515,O=S(=O)(c1cccc(C(F)F)c1)N1CCN(c2ncn[nH]2)CC1,388.08965,[M+FA]-,15.0,test,O=S(=O)(c1cccc(C(F)F)c1)N1CCN(c2ncn[nH]2)CC1 +507516,O=S(=O)(c1cccc(C(F)F)c1)N1CCN(c2ncn[nH]2)CC1,388.08965,[M+FA]-,20.0,test,O=S(=O)(c1cccc(C(F)F)c1)N1CCN(c2ncn[nH]2)CC1 +507517,O=S(=O)(c1cccc(C(F)F)c1)N1CCN(c2ncn[nH]2)CC1,344.09873,[M+H]+,20.0,test,O=S(=O)(c1cccc(C(F)F)c1)N1CCN(c2ncn[nH]2)CC1 +507518,O=S(=O)(c1cccc(C(F)F)c1)N1CCN(c2ncn[nH]2)CC1,344.09873,[M+H]+,20.0,test,O=S(=O)(c1cccc(C(F)F)c1)N1CCN(c2ncn[nH]2)CC1 +507519,O=S(=O)(c1cccc(C(F)F)c1)N1CCN(c2ncn[nH]2)CC1,344.09873,[M+H]+,30.0,test,O=S(=O)(c1cccc(C(F)F)c1)N1CCN(c2ncn[nH]2)CC1 +507520,O=S(=O)(c1cccc(C(F)F)c1)N1CCN(c2ncn[nH]2)CC1,344.09873,[M+H]+,60.0,test,O=S(=O)(c1cccc(C(F)F)c1)N1CCN(c2ncn[nH]2)CC1 +507521,O=S(=O)(c1cccc(C(F)F)c1)N1CCN(c2ncn[nH]2)CC1,344.09873,[M+H]+,15.0,test,O=S(=O)(c1cccc(C(F)F)c1)N1CCN(c2ncn[nH]2)CC1 +507522,O=S(=O)(c1cccc(C(F)F)c1)N1CCN(c2ncn[nH]2)CC1,344.09873,[M+H]+,20.0,test,O=S(=O)(c1cccc(C(F)F)c1)N1CCN(c2ncn[nH]2)CC1 +507523,O=S(=O)(c1cccc(C(F)F)c1)N1CCN(c2ncn[nH]2)CC1,344.09873,[M+H]+,60.0,test,O=S(=O)(c1cccc(C(F)F)c1)N1CCN(c2ncn[nH]2)CC1 +507524,O=S(=O)(c1cccc(C(F)F)c1)N1CCN(c2ncn[nH]2)CC1,344.09873,[M+H]+,20.0,test,O=S(=O)(c1cccc(C(F)F)c1)N1CCN(c2ncn[nH]2)CC1 +507525,Cc1c(C)c(C(=O)NS(=O)(=O)c2cnc3CCCn23)cs1,324.04821,[M-H]-,20.0,test,Cc1scc(C(=O)NS(=O)(=O)c2cnc3n2CCC3)c1C +507526,Cc1c(C)c(C(=O)NS(=O)(=O)c2cnc3CCCn23)cs1,324.04821,[M-H]-,20.0,test,Cc1scc(C(=O)NS(=O)(=O)c2cnc3n2CCC3)c1C +507527,Cc1c(C)c(C(=O)NS(=O)(=O)c2cnc3CCCn23)cs1,324.04821,[M-H]-,60.0,test,Cc1scc(C(=O)NS(=O)(=O)c2cnc3n2CCC3)c1C +507528,Cc1c(C)c(C(=O)NS(=O)(=O)c2cnc3CCCn23)cs1,324.04821,[M-H]-,45.0,test,Cc1scc(C(=O)NS(=O)(=O)c2cnc3n2CCC3)c1C +507529,CS(=O)(=O)CCNC(=O)Nc1cc(-c2ccccc2)ns1,324.04821,[M-H]-,20.0,test,CS(=O)(=O)CCNC(=O)Nc1cc(-c2ccccc2)ns1 +507530,CS(=O)(=O)CCNC(=O)Nc1cc(-c2ccccc2)ns1,324.04821,[M-H]-,20.0,test,CS(=O)(=O)CCNC(=O)Nc1cc(-c2ccccc2)ns1 +507531,CS(=O)(=O)CCNC(=O)Nc1cc(-c2ccccc2)ns1,324.04821,[M-H]-,30.0,test,CS(=O)(=O)CCNC(=O)Nc1cc(-c2ccccc2)ns1 +507532,CS(=O)(=O)CCNC(=O)Nc1cc(-c2ccccc2)ns1,324.04821,[M-H]-,60.0,test,CS(=O)(=O)CCNC(=O)Nc1cc(-c2ccccc2)ns1 +507533,CS(=O)(=O)CCNC(=O)Nc1cc(-c2ccccc2)ns1,324.04821,[M-H]-,15.0,test,CS(=O)(=O)CCNC(=O)Nc1cc(-c2ccccc2)ns1 +507534,CS(=O)(=O)CCNC(=O)Nc1cc(-c2ccccc2)ns1,324.04821,[M-H]-,20.0,test,CS(=O)(=O)CCNC(=O)Nc1cc(-c2ccccc2)ns1 +507535,CS(=O)(=O)CCNC(=O)Nc1cc(-c2ccccc2)ns1,324.04821,[M-H]-,60.0,test,CS(=O)(=O)CCNC(=O)Nc1cc(-c2ccccc2)ns1 +507536,CS(=O)(=O)CCNC(=O)Nc1cc(-c2ccccc2)ns1,324.04821,[M-H]-,20.0,test,CS(=O)(=O)CCNC(=O)Nc1cc(-c2ccccc2)ns1 +507537,CS(=O)(=O)CCNC(=O)Nc1cc(-c2ccccc2)ns1,360.02488,[M+Cl]-,15.0,test,CS(=O)(=O)CCNC(=O)Nc1cc(-c2ccccc2)ns1 +507538,CS(=O)(=O)CCNC(=O)Nc1cc(-c2ccccc2)ns1,360.02488,[M+Cl]-,15.0,test,CS(=O)(=O)CCNC(=O)Nc1cc(-c2ccccc2)ns1 +507539,CS(=O)(=O)CCNC(=O)Nc1cc(-c2ccccc2)ns1,360.02488,[M+Cl]-,20.0,test,CS(=O)(=O)CCNC(=O)Nc1cc(-c2ccccc2)ns1 +507540,CS(=O)(=O)CCNC(=O)Nc1cc(-c2ccccc2)ns1,360.02488,[M+Cl]-,60.0,test,CS(=O)(=O)CCNC(=O)Nc1cc(-c2ccccc2)ns1 +507541,CS(=O)(=O)CCNC(=O)Nc1cc(-c2ccccc2)ns1,360.02488,[M+Cl]-,15.0,test,CS(=O)(=O)CCNC(=O)Nc1cc(-c2ccccc2)ns1 +507542,CS(=O)(=O)CCNC(=O)Nc1cc(-c2ccccc2)ns1,370.05369,[M+FA]-,20.0,test,CS(=O)(=O)CCNC(=O)Nc1cc(-c2ccccc2)ns1 +507543,CS(=O)(=O)CCNC(=O)Nc1cc(-c2ccccc2)ns1,370.05369,[M+FA]-,20.0,test,CS(=O)(=O)CCNC(=O)Nc1cc(-c2ccccc2)ns1 +507544,CS(=O)(=O)CCNC(=O)Nc1cc(-c2ccccc2)ns1,370.05369,[M+FA]-,60.0,test,CS(=O)(=O)CCNC(=O)Nc1cc(-c2ccccc2)ns1 +507545,CS(=O)(=O)CCNC(=O)Nc1cc(-c2ccccc2)ns1,370.05369,[M+FA]-,15.0,test,CS(=O)(=O)CCNC(=O)Nc1cc(-c2ccccc2)ns1 +507546,CS(=O)(=O)CCNC(=O)Nc1cc(-c2ccccc2)ns1,370.05369,[M+FA]-,20.0,test,CS(=O)(=O)CCNC(=O)Nc1cc(-c2ccccc2)ns1 +507547,Cc1c(C)c(C(=O)NS(=O)(=O)c2cnc3CCCn23)cs1,326.06276,[M+H]+,20.0,test,Cc1scc(C(=O)NS(=O)(=O)c2cnc3n2CCC3)c1C +507548,Cc1c(C)c(C(=O)NS(=O)(=O)c2cnc3CCCn23)cs1,326.06276,[M+H]+,20.0,test,Cc1scc(C(=O)NS(=O)(=O)c2cnc3n2CCC3)c1C +507549,Cc1c(C)c(C(=O)NS(=O)(=O)c2cnc3CCCn23)cs1,326.06276,[M+H]+,60.0,test,Cc1scc(C(=O)NS(=O)(=O)c2cnc3n2CCC3)c1C +507550,Cc1c(C)c(C(=O)NS(=O)(=O)c2cnc3CCCn23)cs1,326.06276,[M+H]+,15.0,test,Cc1scc(C(=O)NS(=O)(=O)c2cnc3n2CCC3)c1C +507551,Cc1c(C)c(C(=O)NS(=O)(=O)c2cnc3CCCn23)cs1,326.06276,[M+H]+,20.0,test,Cc1scc(C(=O)NS(=O)(=O)c2cnc3n2CCC3)c1C +507552,Cc1c(C)c(C(=O)NS(=O)(=O)c2cnc3CCCn23)cs1,348.0447,[M+Na]+,20.0,test,Cc1scc(C(=O)NS(=O)(=O)c2cnc3n2CCC3)c1C +507553,Cc1c(C)c(C(=O)NS(=O)(=O)c2cnc3CCCn23)cs1,348.0447,[M+Na]+,20.0,test,Cc1scc(C(=O)NS(=O)(=O)c2cnc3n2CCC3)c1C +507554,Cc1c(C)c(C(=O)NS(=O)(=O)c2cnc3CCCn23)cs1,348.0447,[M+Na]+,60.0,test,Cc1scc(C(=O)NS(=O)(=O)c2cnc3n2CCC3)c1C +507555,Cc1c(C)c(C(=O)NS(=O)(=O)c2cnc3CCCn23)cs1,348.0447,[M+Na]+,20.0,test,Cc1scc(C(=O)NS(=O)(=O)c2cnc3n2CCC3)c1C +507556,Cc1c(C)c(C(=O)NS(=O)(=O)c2cnc3CCCn23)cs1,348.0447,[M+Na]+,45.0,test,Cc1scc(C(=O)NS(=O)(=O)c2cnc3n2CCC3)c1C +507557,CS(=O)(=O)CCNC(=O)Nc1cc(-c2ccccc2)ns1,326.06276,[M+H]+,20.0,test,CS(=O)(=O)CCNC(=O)Nc1cc(-c2ccccc2)ns1 +507558,CS(=O)(=O)CCNC(=O)Nc1cc(-c2ccccc2)ns1,326.06276,[M+H]+,20.0,test,CS(=O)(=O)CCNC(=O)Nc1cc(-c2ccccc2)ns1 +507559,CS(=O)(=O)CCNC(=O)Nc1cc(-c2ccccc2)ns1,326.06276,[M+H]+,60.0,test,CS(=O)(=O)CCNC(=O)Nc1cc(-c2ccccc2)ns1 +507560,CS(=O)(=O)CCNC(=O)Nc1cc(-c2ccccc2)ns1,326.06276,[M+H]+,15.0,test,CS(=O)(=O)CCNC(=O)Nc1cc(-c2ccccc2)ns1 +507561,CS(=O)(=O)CCNC(=O)Nc1cc(-c2ccccc2)ns1,326.06276,[M+H]+,20.0,test,CS(=O)(=O)CCNC(=O)Nc1cc(-c2ccccc2)ns1 +507562,Cn1ccnc1S(=O)(=O)C1CN(C(=O)Cc2ccsc2)C1,326.06276,[M+H]+,20.0,test,Cn1ccnc1S(=O)(=O)C1CN(C(=O)Cc2ccsc2)C1 +507563,Cn1ccnc1S(=O)(=O)C1CN(C(=O)Cc2ccsc2)C1,326.06276,[M+H]+,20.0,test,Cn1ccnc1S(=O)(=O)C1CN(C(=O)Cc2ccsc2)C1 +507564,Cn1ccnc1S(=O)(=O)C1CN(C(=O)Cc2ccsc2)C1,326.06276,[M+H]+,60.0,test,Cn1ccnc1S(=O)(=O)C1CN(C(=O)Cc2ccsc2)C1 +507565,Cn1ccnc1S(=O)(=O)C1CN(C(=O)Cc2ccsc2)C1,326.06276,[M+H]+,30.0,test,Cn1ccnc1S(=O)(=O)C1CN(C(=O)Cc2ccsc2)C1 +507566,Cn1ccnc1S(=O)(=O)C1CN(C(=O)Cc2ccsc2)C1,326.06276,[M+H]+,20.0,test,Cn1ccnc1S(=O)(=O)C1CN(C(=O)Cc2ccsc2)C1 +507567,Cc1c(S(=O)(=O)N2CCc3c(ccs3)C2C(=O)O)cnn1C,340.04312,[M-H]-,20.0,test,Cc1c(S(=O)(=O)N2CCc3sccc3C2C(=O)O)cnn1C +507568,Cc1c(S(=O)(=O)N2CCc3c(ccs3)C2C(=O)O)cnn1C,340.04312,[M-H]-,20.0,test,Cc1c(S(=O)(=O)N2CCc3sccc3C2C(=O)O)cnn1C +507569,Cc1c(S(=O)(=O)N2CCc3c(ccs3)C2C(=O)O)cnn1C,340.04312,[M-H]-,60.0,test,Cc1c(S(=O)(=O)N2CCc3sccc3C2C(=O)O)cnn1C +507570,Cc1c(S(=O)(=O)N2CCc3c(ccs3)C2C(=O)O)cnn1C,340.04312,[M-H]-,15.0,test,Cc1c(S(=O)(=O)N2CCc3sccc3C2C(=O)O)cnn1C +507571,Cc1c(S(=O)(=O)N2CCc3c(ccs3)C2C(=O)O)cnn1C,340.04312,[M-H]-,20.0,test,Cc1c(S(=O)(=O)N2CCc3sccc3C2C(=O)O)cnn1C +507572,Cc1c(S(=O)(=O)N2CCc3c(ccs3)C2C(=O)O)cnn1C,342.05767,[M+H]+,30.0,test,Cc1c(S(=O)(=O)N2CCc3sccc3C2C(=O)O)cnn1C +507573,Cc1c(S(=O)(=O)N2CCc3c(ccs3)C2C(=O)O)cnn1C,342.05767,[M+H]+,30.0,test,Cc1c(S(=O)(=O)N2CCc3sccc3C2C(=O)O)cnn1C +507574,Cc1c(S(=O)(=O)N2CCc3c(ccs3)C2C(=O)O)cnn1C,342.05767,[M+H]+,60.0,test,Cc1c(S(=O)(=O)N2CCc3sccc3C2C(=O)O)cnn1C +507575,Cc1c(S(=O)(=O)N2CCc3c(ccs3)C2C(=O)O)cnn1C,342.05767,[M+H]+,20.0,test,Cc1c(S(=O)(=O)N2CCc3sccc3C2C(=O)O)cnn1C +507576,Cc1c(S(=O)(=O)N2CCc3c(ccs3)C2C(=O)O)cnn1C,342.05767,[M+H]+,30.0,test,Cc1c(S(=O)(=O)N2CCc3sccc3C2C(=O)O)cnn1C +507577,CCS(=O)(=O)c1nnc(NC(=O)Cc2ccc(OC)cc2)s1,340.04312,[M-H]-,20.0,test,CCS(=O)(=O)c1nnc(NC(=O)Cc2ccc(OC)cc2)s1 +507578,CCS(=O)(=O)c1nnc(NC(=O)Cc2ccc(OC)cc2)s1,340.04312,[M-H]-,20.0,test,CCS(=O)(=O)c1nnc(NC(=O)Cc2ccc(OC)cc2)s1 +507579,CCS(=O)(=O)c1nnc(NC(=O)Cc2ccc(OC)cc2)s1,340.04312,[M-H]-,60.0,test,CCS(=O)(=O)c1nnc(NC(=O)Cc2ccc(OC)cc2)s1 +507580,CCS(=O)(=O)c1nnc(NC(=O)Cc2ccc(OC)cc2)s1,340.04312,[M-H]-,30.0,test,CCS(=O)(=O)c1nnc(NC(=O)Cc2ccc(OC)cc2)s1 +507581,CCS(=O)(=O)c1nnc(NC(=O)Cc2ccc(OC)cc2)s1,340.04312,[M-H]-,20.0,test,CCS(=O)(=O)c1nnc(NC(=O)Cc2ccc(OC)cc2)s1 +507582,CCS(=O)(=O)c1nnc(NC(=O)Cc2ccc(OC)cc2)s1,340.04312,[M-H]-,30.0,test,CCS(=O)(=O)c1nnc(NC(=O)Cc2ccc(OC)cc2)s1 +507583,CCS(=O)(=O)c1nnc(NC(=O)Cc2ccc(OC)cc2)s1,340.04312,[M-H]-,20.0,test,CCS(=O)(=O)c1nnc(NC(=O)Cc2ccc(OC)cc2)s1 +507584,CCS(=O)(=O)c1nnc(NC(=O)Cc2ccc(OC)cc2)s1,340.04312,[M-H]-,60.0,test,CCS(=O)(=O)c1nnc(NC(=O)Cc2ccc(OC)cc2)s1 +507585,CCS(=O)(=O)c1nnc(NC(=O)Cc2ccc(OC)cc2)s1,342.05767,[M+H]+,20.0,test,CCS(=O)(=O)c1nnc(NC(=O)Cc2ccc(OC)cc2)s1 +507586,CCS(=O)(=O)c1nnc(NC(=O)Cc2ccc(OC)cc2)s1,342.05767,[M+H]+,20.0,test,CCS(=O)(=O)c1nnc(NC(=O)Cc2ccc(OC)cc2)s1 +507587,CCS(=O)(=O)c1nnc(NC(=O)Cc2ccc(OC)cc2)s1,342.05767,[M+H]+,60.0,test,CCS(=O)(=O)c1nnc(NC(=O)Cc2ccc(OC)cc2)s1 +507588,CCS(=O)(=O)c1nnc(NC(=O)Cc2ccc(OC)cc2)s1,342.05767,[M+H]+,30.0,test,CCS(=O)(=O)c1nnc(NC(=O)Cc2ccc(OC)cc2)s1 +507589,CCS(=O)(=O)c1nnc(NC(=O)Cc2ccc(OC)cc2)s1,342.05767,[M+H]+,20.0,test,CCS(=O)(=O)c1nnc(NC(=O)Cc2ccc(OC)cc2)s1 +507590,O=C(O)[C@H]1CCCN1C(=O)C1SCCc2c1ccs2,296.04206,[M-H]-,20.0,test,O=C(O)[C@H]1CCCN1C(=O)C1SCCc2sccc21 +507591,O=C(O)[C@H]1CCCN1C(=O)C1SCCc2c1ccs2,296.04206,[M-H]-,20.0,test,O=C(O)[C@H]1CCCN1C(=O)C1SCCc2sccc21 +507592,O=C(O)[C@H]1CCCN1C(=O)C1SCCc2c1ccs2,296.04206,[M-H]-,60.0,test,O=C(O)[C@H]1CCCN1C(=O)C1SCCc2sccc21 +507593,O=C(O)[C@H]1CCCN1C(=O)C1SCCc2c1ccs2,296.04206,[M-H]-,30.0,test,O=C(O)[C@H]1CCCN1C(=O)C1SCCc2sccc21 +507594,O=C(O)[C@H]1CCCN1C(=O)C1SCCc2c1ccs2,296.04206,[M-H]-,20.0,test,O=C(O)[C@H]1CCCN1C(=O)C1SCCc2sccc21 +507595,O=C(O)[C@H]1CCCN1C(=O)C1SCCc2c1ccs2,296.04206,[M-H]-,60.0,test,O=C(O)[C@H]1CCCN1C(=O)C1SCCc2sccc21 +507596,O=C(O)[C@H]1CCCN1C(=O)C1SCCc2c1ccs2,296.04206,[M-H]-,30.0,test,O=C(O)[C@H]1CCCN1C(=O)C1SCCc2sccc21 +507597,O=C(O)[C@H]1CCCN1C(=O)C1SCCc2c1ccs2,296.04206,[M-H]-,20.0,test,O=C(O)[C@H]1CCCN1C(=O)C1SCCc2sccc21 +507598,O=C(O)[C@H]1CCCN1C(=O)C1SCCc2c1ccs2,298.05661,[M+H]+,20.0,test,O=C(O)[C@H]1CCCN1C(=O)C1SCCc2sccc21 +507599,O=C(O)[C@H]1CCCN1C(=O)C1SCCc2c1ccs2,298.05661,[M+H]+,20.0,test,O=C(O)[C@H]1CCCN1C(=O)C1SCCc2sccc21 +507600,O=C(O)[C@H]1CCCN1C(=O)C1SCCc2c1ccs2,298.05661,[M+H]+,60.0,test,O=C(O)[C@H]1CCCN1C(=O)C1SCCc2sccc21 +507601,O=C(O)[C@H]1CCCN1C(=O)C1SCCc2c1ccs2,298.05661,[M+H]+,30.0,test,O=C(O)[C@H]1CCCN1C(=O)C1SCCc2sccc21 +507602,O=C(O)[C@H]1CCCN1C(=O)C1SCCc2c1ccs2,298.05661,[M+H]+,20.0,test,O=C(O)[C@H]1CCCN1C(=O)C1SCCc2sccc21 +507603,O=C(O)[C@H]1CCCN1C(=O)C1SCCc2c1ccs2,298.05661,[M+H]+,60.0,test,O=C(O)[C@H]1CCCN1C(=O)C1SCCc2sccc21 +507604,O=C(O)[C@H]1CCCN1C(=O)C1SCCc2c1ccs2,298.05661,[M+H]+,30.0,test,O=C(O)[C@H]1CCCN1C(=O)C1SCCc2sccc21 +507605,O=C(O)[C@H]1CCCN1C(=O)C1SCCc2c1ccs2,298.05661,[M+H]+,20.0,test,O=C(O)[C@H]1CCCN1C(=O)C1SCCc2sccc21 +507606,CCNc1nc(NCC)nc(Nc2cc(Cl)c(Cl)cc2)n1,327.08863,[M+H]+,20.0,test,CCNc1nc(NCC)nc(Nc2ccc(Cl)c(Cl)c2)n1 +507607,CCNc1nc(NCC)nc(Nc2cc(Cl)c(Cl)cc2)n1,327.08863,[M+H]+,20.0,test,CCNc1nc(NCC)nc(Nc2ccc(Cl)c(Cl)c2)n1 +507608,CCNc1nc(NCC)nc(Nc2cc(Cl)c(Cl)cc2)n1,327.08863,[M+H]+,60.0,test,CCNc1nc(NCC)nc(Nc2ccc(Cl)c(Cl)c2)n1 +507609,CCNc1nc(NCC)nc(Nc2cc(Cl)c(Cl)cc2)n1,327.08863,[M+H]+,20.0,test,CCNc1nc(NCC)nc(Nc2ccc(Cl)c(Cl)c2)n1 +507610,CCNc1nc(NCC)nc(Nc2cc(Cl)c(Cl)cc2)n1,327.08863,[M+H]+,45.0,test,CCNc1nc(NCC)nc(Nc2ccc(Cl)c(Cl)c2)n1 +507611,CCNc1nc(NCC)nc(Nc2cc(Cl)c(Cl)cc2)n1,327.08863,[M+H]+,60.0,test,CCNc1nc(NCC)nc(Nc2ccc(Cl)c(Cl)c2)n1 +507612,CCNc1nc(NCC)nc(Nc2cc(Cl)c(Cl)cc2)n1,327.08863,[M+H]+,20.0,test,CCNc1nc(NCC)nc(Nc2ccc(Cl)c(Cl)c2)n1 +507613,CCNc1nc(NCC)nc(Nc2cc(Cl)c(Cl)cc2)n1,327.08863,[M+H]+,45.0,test,CCNc1nc(NCC)nc(Nc2ccc(Cl)c(Cl)c2)n1 +507614,O=C(NCC1CCN(CC(F)(F)F)C1)Nc1cc(Cl)cnc1,335.0892,[M-H]-,20.0,test,O=C(NCC1CCN(CC(F)(F)F)C1)Nc1cncc(Cl)c1 +507615,O=C(NCC1CCN(CC(F)(F)F)C1)Nc1cc(Cl)cnc1,335.0892,[M-H]-,20.0,test,O=C(NCC1CCN(CC(F)(F)F)C1)Nc1cncc(Cl)c1 +507616,O=C(NCC1CCN(CC(F)(F)F)C1)Nc1cc(Cl)cnc1,335.0892,[M-H]-,60.0,test,O=C(NCC1CCN(CC(F)(F)F)C1)Nc1cncc(Cl)c1 +507617,O=C(NCC1CCN(CC(F)(F)F)C1)Nc1cc(Cl)cnc1,335.0892,[M-H]-,30.0,test,O=C(NCC1CCN(CC(F)(F)F)C1)Nc1cncc(Cl)c1 +507618,O=C(NCC1CCN(CC(F)(F)F)C1)Nc1cc(Cl)cnc1,335.0892,[M-H]-,20.0,test,O=C(NCC1CCN(CC(F)(F)F)C1)Nc1cncc(Cl)c1 +507619,O=C(NCC1CCN(CC(F)(F)F)C1)Nc1cc(Cl)cnc1,335.0892,[M-H]-,60.0,test,O=C(NCC1CCN(CC(F)(F)F)C1)Nc1cncc(Cl)c1 +507620,O=C(NCC1CCN(CC(F)(F)F)C1)Nc1cc(Cl)cnc1,335.0892,[M-H]-,30.0,test,O=C(NCC1CCN(CC(F)(F)F)C1)Nc1cncc(Cl)c1 +507621,O=C(NCC1CCN(CC(F)(F)F)C1)Nc1cc(Cl)cnc1,335.0892,[M-H]-,20.0,test,O=C(NCC1CCN(CC(F)(F)F)C1)Nc1cncc(Cl)c1 +507622,O=C(NCC1CCN(CC(F)(F)F)C1)Nc1cc(Cl)cnc1,371.06587,[M+Cl]-,20.0,test,O=C(NCC1CCN(CC(F)(F)F)C1)Nc1cncc(Cl)c1 +507623,O=C(NCC1CCN(CC(F)(F)F)C1)Nc1cc(Cl)cnc1,371.06587,[M+Cl]-,20.0,test,O=C(NCC1CCN(CC(F)(F)F)C1)Nc1cncc(Cl)c1 +507624,O=C(NCC1CCN(CC(F)(F)F)C1)Nc1cc(Cl)cnc1,371.06587,[M+Cl]-,60.0,test,O=C(NCC1CCN(CC(F)(F)F)C1)Nc1cncc(Cl)c1 +507625,O=C(NCC1CCN(CC(F)(F)F)C1)Nc1cc(Cl)cnc1,371.06587,[M+Cl]-,20.0,test,O=C(NCC1CCN(CC(F)(F)F)C1)Nc1cncc(Cl)c1 +507626,O=C(NCC1CCN(CC(F)(F)F)C1)Nc1cc(Cl)cnc1,371.06587,[M+Cl]-,60.0,test,O=C(NCC1CCN(CC(F)(F)F)C1)Nc1cncc(Cl)c1 +507627,O=C(NCC1CCN(CC(F)(F)F)C1)Nc1cc(Cl)cnc1,381.09468,[M+FA]-,20.0,test,O=C(NCC1CCN(CC(F)(F)F)C1)Nc1cncc(Cl)c1 +507628,O=C(NCC1CCN(CC(F)(F)F)C1)Nc1cc(Cl)cnc1,381.09468,[M+FA]-,20.0,test,O=C(NCC1CCN(CC(F)(F)F)C1)Nc1cncc(Cl)c1 +507629,O=C(NCC1CCN(CC(F)(F)F)C1)Nc1cc(Cl)cnc1,381.09468,[M+FA]-,60.0,test,O=C(NCC1CCN(CC(F)(F)F)C1)Nc1cncc(Cl)c1 +507630,O=C(NCC1CCN(CC(F)(F)F)C1)Nc1cc(Cl)cnc1,381.09468,[M+FA]-,15.0,test,O=C(NCC1CCN(CC(F)(F)F)C1)Nc1cncc(Cl)c1 +507631,O=C(NCC1CCN(CC(F)(F)F)C1)Nc1cc(Cl)cnc1,381.09468,[M+FA]-,20.0,test,O=C(NCC1CCN(CC(F)(F)F)C1)Nc1cncc(Cl)c1 +507632,O=C(NCC1CCN(CC(F)(F)F)C1)Nc1cc(Cl)cnc1,337.10375,[M+H]+,20.0,test,O=C(NCC1CCN(CC(F)(F)F)C1)Nc1cncc(Cl)c1 +507633,O=C(NCC1CCN(CC(F)(F)F)C1)Nc1cc(Cl)cnc1,337.10375,[M+H]+,20.0,test,O=C(NCC1CCN(CC(F)(F)F)C1)Nc1cncc(Cl)c1 +507634,O=C(NCC1CCN(CC(F)(F)F)C1)Nc1cc(Cl)cnc1,337.10375,[M+H]+,30.0,test,O=C(NCC1CCN(CC(F)(F)F)C1)Nc1cncc(Cl)c1 +507635,O=C(NCC1CCN(CC(F)(F)F)C1)Nc1cc(Cl)cnc1,337.10375,[M+H]+,60.0,test,O=C(NCC1CCN(CC(F)(F)F)C1)Nc1cncc(Cl)c1 +507636,O=C(NCC1CCN(CC(F)(F)F)C1)Nc1cc(Cl)cnc1,337.10375,[M+H]+,15.0,test,O=C(NCC1CCN(CC(F)(F)F)C1)Nc1cncc(Cl)c1 +507637,O=C(NCC1CCN(CC(F)(F)F)C1)Nc1cc(Cl)cnc1,337.10375,[M+H]+,20.0,test,O=C(NCC1CCN(CC(F)(F)F)C1)Nc1cncc(Cl)c1 +507638,O=C(NCC1CCN(CC(F)(F)F)C1)Nc1cc(Cl)cnc1,337.10375,[M+H]+,60.0,test,O=C(NCC1CCN(CC(F)(F)F)C1)Nc1cncc(Cl)c1 +507639,O=C(NCC1CCN(CC(F)(F)F)C1)Nc1cc(Cl)cnc1,337.10375,[M+H]+,20.0,test,O=C(NCC1CCN(CC(F)(F)F)C1)Nc1cncc(Cl)c1 +507640,COc1ccc(NS(=O)(=O)c2cn(C(C)C)cn2)cc1Cl,328.05281,[M-H]-,20.0,test,COc1ccc(NS(=O)(=O)c2cn(C(C)C)cn2)cc1Cl +507641,COc1ccc(NS(=O)(=O)c2cn(C(C)C)cn2)cc1Cl,328.05281,[M-H]-,20.0,test,COc1ccc(NS(=O)(=O)c2cn(C(C)C)cn2)cc1Cl +507642,COc1ccc(NS(=O)(=O)c2cn(C(C)C)cn2)cc1Cl,328.05281,[M-H]-,60.0,test,COc1ccc(NS(=O)(=O)c2cn(C(C)C)cn2)cc1Cl +507643,COc1ccc(NS(=O)(=O)c2cn(C(C)C)cn2)cc1Cl,328.05281,[M-H]-,30.0,test,COc1ccc(NS(=O)(=O)c2cn(C(C)C)cn2)cc1Cl +507644,COc1ccc(NS(=O)(=O)c2cn(C(C)C)cn2)cc1Cl,328.05281,[M-H]-,20.0,test,COc1ccc(NS(=O)(=O)c2cn(C(C)C)cn2)cc1Cl +507645,COc1ccc(NS(=O)(=O)c2cn(C(C)C)cn2)cc1Cl,330.06737,[M+H]+,20.0,test,COc1ccc(NS(=O)(=O)c2cn(C(C)C)cn2)cc1Cl +507646,COc1ccc(NS(=O)(=O)c2cn(C(C)C)cn2)cc1Cl,330.06737,[M+H]+,20.0,test,COc1ccc(NS(=O)(=O)c2cn(C(C)C)cn2)cc1Cl +507647,COc1ccc(NS(=O)(=O)c2cn(C(C)C)cn2)cc1Cl,330.06737,[M+H]+,60.0,test,COc1ccc(NS(=O)(=O)c2cn(C(C)C)cn2)cc1Cl +507648,COc1ccc(NS(=O)(=O)c2cn(C(C)C)cn2)cc1Cl,330.06737,[M+H]+,30.0,test,COc1ccc(NS(=O)(=O)c2cn(C(C)C)cn2)cc1Cl +507649,COc1ccc(NS(=O)(=O)c2cn(C(C)C)cn2)cc1Cl,330.06737,[M+H]+,20.0,test,COc1ccc(NS(=O)(=O)c2cn(C(C)C)cn2)cc1Cl +507650,COc1ccc(NS(=O)(=O)c2cn(C(C)C)cn2)cc1Cl,330.06737,[M+H]+,60.0,test,COc1ccc(NS(=O)(=O)c2cn(C(C)C)cn2)cc1Cl +507651,COc1ccc(NS(=O)(=O)c2cn(C(C)C)cn2)cc1Cl,330.06737,[M+H]+,30.0,test,COc1ccc(NS(=O)(=O)c2cn(C(C)C)cn2)cc1Cl +507652,COc1ccc(NS(=O)(=O)c2cn(C(C)C)cn2)cc1Cl,330.06737,[M+H]+,20.0,test,COc1ccc(NS(=O)(=O)c2cn(C(C)C)cn2)cc1Cl +507653,Cn1nccc1C1(O)CCN(c2ncncc2Cl)CC1,294.11161,[M+H]+,20.0,test,Cn1nccc1C1(O)CCN(c2ncncc2Cl)CC1 +507654,Cn1nccc1C1(O)CCN(c2ncncc2Cl)CC1,294.11161,[M+H]+,20.0,test,Cn1nccc1C1(O)CCN(c2ncncc2Cl)CC1 +507655,Cn1nccc1C1(O)CCN(c2ncncc2Cl)CC1,294.11161,[M+H]+,60.0,test,Cn1nccc1C1(O)CCN(c2ncncc2Cl)CC1 +507656,Cn1nccc1C1(O)CCN(c2ncncc2Cl)CC1,294.11161,[M+H]+,30.0,test,Cn1nccc1C1(O)CCN(c2ncncc2Cl)CC1 +507657,Cn1nccc1C1(O)CCN(c2ncncc2Cl)CC1,294.11161,[M+H]+,20.0,test,Cn1nccc1C1(O)CCN(c2ncncc2Cl)CC1 +507658,Cn1nccc1C1(O)CCN(c2ncncc2Cl)CC1,294.11161,[M+H]+,45.0,test,Cn1nccc1C1(O)CCN(c2ncncc2Cl)CC1 +507659,Cn1nccc1C1(O)CCN(c2ncncc2Cl)CC1,294.11161,[M+H]+,60.0,test,Cn1nccc1C1(O)CCN(c2ncncc2Cl)CC1 +507660,Cn1nccc1C1(O)CCN(c2ncncc2Cl)CC1,294.11161,[M+H]+,20.0,test,Cn1nccc1C1(O)CCN(c2ncncc2Cl)CC1 +507661,CCC(C(=O)O)N(C)C(=O)c1c(Cl)cc(C)cc1,268.07459,[M-H]-,20.0,test,CCC(C(=O)O)N(C)C(=O)c1ccc(C)cc1Cl +507662,CCC(C(=O)O)N(C)C(=O)c1c(Cl)cc(C)cc1,268.07459,[M-H]-,20.0,test,CCC(C(=O)O)N(C)C(=O)c1ccc(C)cc1Cl +507663,CCC(C(=O)O)N(C)C(=O)c1c(Cl)cc(C)cc1,268.07459,[M-H]-,30.0,test,CCC(C(=O)O)N(C)C(=O)c1ccc(C)cc1Cl +507664,CCC(C(=O)O)N(C)C(=O)c1c(Cl)cc(C)cc1,268.07459,[M-H]-,20.0,test,CCC(C(=O)O)N(C)C(=O)c1ccc(C)cc1Cl +507665,CCC(C(=O)O)N(C)C(=O)c1c(Cl)cc(C)cc1,270.08915,[M+H]+,20.0,test,CCC(C(=O)O)N(C)C(=O)c1ccc(C)cc1Cl +507666,CCC(C(=O)O)N(C)C(=O)c1c(Cl)cc(C)cc1,270.08915,[M+H]+,20.0,test,CCC(C(=O)O)N(C)C(=O)c1ccc(C)cc1Cl +507667,CCC(C(=O)O)N(C)C(=O)c1c(Cl)cc(C)cc1,270.08915,[M+H]+,60.0,test,CCC(C(=O)O)N(C)C(=O)c1ccc(C)cc1Cl +507668,CCC(C(=O)O)N(C)C(=O)c1c(Cl)cc(C)cc1,270.08915,[M+H]+,15.0,test,CCC(C(=O)O)N(C)C(=O)c1ccc(C)cc1Cl +507669,CCC(C(=O)O)N(C)C(=O)c1c(Cl)cc(C)cc1,270.08915,[M+H]+,20.0,test,CCC(C(=O)O)N(C)C(=O)c1ccc(C)cc1Cl +507670,CC(C)(C)C(=O)NCc1cc(C(=O)O)c(Cl)cc1,268.07459,[M-H]-,20.0,test,CC(C)(C)C(=O)NCc1ccc(Cl)c(C(=O)O)c1 +507671,CC(C)(C)C(=O)NCc1cc(C(=O)O)c(Cl)cc1,268.07459,[M-H]-,20.0,test,CC(C)(C)C(=O)NCc1ccc(Cl)c(C(=O)O)c1 +507672,CC(C)(C)C(=O)NCc1cc(C(=O)O)c(Cl)cc1,268.07459,[M-H]-,15.0,test,CC(C)(C)C(=O)NCc1ccc(Cl)c(C(=O)O)c1 +507673,CC(C)(C)C(=O)NCc1cc(C(=O)O)c(Cl)cc1,268.07459,[M-H]-,20.0,test,CC(C)(C)C(=O)NCc1ccc(Cl)c(C(=O)O)c1 +507674,CC(C)(C)C(=O)NCc1cc(C(=O)O)c(Cl)cc1,268.07459,[M-H]-,15.0,test,CC(C)(C)C(=O)NCc1ccc(Cl)c(C(=O)O)c1 +507675,CC(C)(C)C(=O)NCc1cc(C(=O)O)c(Cl)cc1,268.07459,[M-H]-,20.0,test,CC(C)(C)C(=O)NCc1ccc(Cl)c(C(=O)O)c1 +507676,CC(C)(C)C(=O)NCc1cc(C(=O)O)c(Cl)cc1,304.05127,[M+Cl]-,20.0,test,CC(C)(C)C(=O)NCc1ccc(Cl)c(C(=O)O)c1 +507677,CC(C)(C)C(=O)NCc1cc(C(=O)O)c(Cl)cc1,304.05127,[M+Cl]-,20.0,test,CC(C)(C)C(=O)NCc1ccc(Cl)c(C(=O)O)c1 +507678,CC(C)(C)C(=O)NCc1cc(C(=O)O)c(Cl)cc1,304.05127,[M+Cl]-,15.0,test,CC(C)(C)C(=O)NCc1ccc(Cl)c(C(=O)O)c1 +507679,CC(C)(C)C(=O)NCc1cc(C(=O)O)c(Cl)cc1,304.05127,[M+Cl]-,20.0,test,CC(C)(C)C(=O)NCc1ccc(Cl)c(C(=O)O)c1 +507680,CC(C)(C)C(=O)NCc1cc(C(=O)O)c(Cl)cc1,314.08007,[M+FA]-,20.0,test,CC(C)(C)C(=O)NCc1ccc(Cl)c(C(=O)O)c1 +507681,CC(C)(C)C(=O)NCc1cc(C(=O)O)c(Cl)cc1,314.08007,[M+FA]-,20.0,test,CC(C)(C)C(=O)NCc1ccc(Cl)c(C(=O)O)c1 +507682,CC(C)(C)C(=O)NCc1cc(C(=O)O)c(Cl)cc1,314.08007,[M+FA]-,15.0,test,CC(C)(C)C(=O)NCc1ccc(Cl)c(C(=O)O)c1 +507683,CC(C)(C)C(=O)NCc1cc(C(=O)O)c(Cl)cc1,314.08007,[M+FA]-,20.0,test,CC(C)(C)C(=O)NCc1ccc(Cl)c(C(=O)O)c1 +507684,CC(C)(C)C(=O)NCc1cc(C(=O)O)c(Cl)cc1,252.07859,[M+H-H2O]+,20.0,test,CC(C)(C)C(=O)NCc1ccc(Cl)c(C(=O)O)c1 +507685,CC(C)(C)C(=O)NCc1cc(C(=O)O)c(Cl)cc1,252.07859,[M+H-H2O]+,60.0,test,CC(C)(C)C(=O)NCc1ccc(Cl)c(C(=O)O)c1 +507686,CC(C)(C)C(=O)NCc1cc(C(=O)O)c(Cl)cc1,252.07859,[M+H-H2O]+,30.0,test,CC(C)(C)C(=O)NCc1ccc(Cl)c(C(=O)O)c1 +507687,CC(C)(C)C(=O)NCc1cc(C(=O)O)c(Cl)cc1,252.07859,[M+H-H2O]+,20.0,test,CC(C)(C)C(=O)NCc1ccc(Cl)c(C(=O)O)c1 +507688,CC(C)(C)C(=O)NCc1cc(C(=O)O)c(Cl)cc1,270.08915,[M+H]+,20.0,test,CC(C)(C)C(=O)NCc1ccc(Cl)c(C(=O)O)c1 +507689,CC(C)(C)C(=O)NCc1cc(C(=O)O)c(Cl)cc1,270.08915,[M+H]+,20.0,test,CC(C)(C)C(=O)NCc1ccc(Cl)c(C(=O)O)c1 +507690,CC(C)(C)C(=O)NCc1cc(C(=O)O)c(Cl)cc1,270.08915,[M+H]+,60.0,test,CC(C)(C)C(=O)NCc1ccc(Cl)c(C(=O)O)c1 +507691,CC(C)(C)C(=O)NCc1cc(C(=O)O)c(Cl)cc1,270.08915,[M+H]+,20.0,test,CC(C)(C)C(=O)NCc1ccc(Cl)c(C(=O)O)c1 +507692,CC(C)(C)C(=O)NCc1cc(C(=O)O)c(Cl)cc1,270.08915,[M+H]+,45.0,test,CC(C)(C)C(=O)NCc1ccc(Cl)c(C(=O)O)c1 +507693,CC(C)(C)C(=O)NCc1cc(C(=O)O)c(Cl)cc1,270.08915,[M+H]+,60.0,test,CC(C)(C)C(=O)NCc1ccc(Cl)c(C(=O)O)c1 +507694,CC(C)(C)C(=O)NCc1cc(C(=O)O)c(Cl)cc1,270.08915,[M+H]+,20.0,test,CC(C)(C)C(=O)NCc1ccc(Cl)c(C(=O)O)c1 +507695,CC(C)(C)C(=O)NCc1cc(C(=O)O)c(Cl)cc1,270.08915,[M+H]+,45.0,test,CC(C)(C)C(=O)NCc1ccc(Cl)c(C(=O)O)c1 +507696,CC(C)CC(NC(=O)c1ccccc1Cl)C(=O)O,268.07459,[M-H]-,20.0,test,CC(C)CC(NC(=O)c1ccccc1Cl)C(=O)O +507697,CC(C)CC(NC(=O)c1ccccc1Cl)C(=O)O,268.07459,[M-H]-,20.0,test,CC(C)CC(NC(=O)c1ccccc1Cl)C(=O)O +507698,CC(C)CC(NC(=O)c1ccccc1Cl)C(=O)O,268.07459,[M-H]-,60.0,test,CC(C)CC(NC(=O)c1ccccc1Cl)C(=O)O +507699,CC(C)CC(NC(=O)c1ccccc1Cl)C(=O)O,268.07459,[M-H]-,30.0,test,CC(C)CC(NC(=O)c1ccccc1Cl)C(=O)O +507700,CC(C)CC(NC(=O)c1ccccc1Cl)C(=O)O,268.07459,[M-H]-,20.0,test,CC(C)CC(NC(=O)c1ccccc1Cl)C(=O)O +507701,CC(C)CC(NC(=O)c1ccc(Cl)cc1)C(=O)O,268.07459,[M-H]-,20.0,test,CC(C)CC(NC(=O)c1ccc(Cl)cc1)C(=O)O +507702,CC(C)CC(NC(=O)c1ccc(Cl)cc1)C(=O)O,268.07459,[M-H]-,20.0,test,CC(C)CC(NC(=O)c1ccc(Cl)cc1)C(=O)O +507703,CC(C)CC(NC(=O)c1ccc(Cl)cc1)C(=O)O,268.07459,[M-H]-,60.0,test,CC(C)CC(NC(=O)c1ccc(Cl)cc1)C(=O)O +507704,CC(C)CC(NC(=O)c1ccc(Cl)cc1)C(=O)O,268.07459,[M-H]-,30.0,test,CC(C)CC(NC(=O)c1ccc(Cl)cc1)C(=O)O +507705,CC(C)CC(NC(=O)c1ccc(Cl)cc1)C(=O)O,268.07459,[M-H]-,20.0,test,CC(C)CC(NC(=O)c1ccc(Cl)cc1)C(=O)O +507706,CC(C)CC(NC(=O)c1ccccc1Cl)C(=O)O,270.08915,[M+H]+,20.0,test,CC(C)CC(NC(=O)c1ccccc1Cl)C(=O)O +507707,CC(C)CC(NC(=O)c1ccccc1Cl)C(=O)O,270.08915,[M+H]+,20.0,test,CC(C)CC(NC(=O)c1ccccc1Cl)C(=O)O +507708,CC(C)CC(NC(=O)c1ccccc1Cl)C(=O)O,270.08915,[M+H]+,60.0,test,CC(C)CC(NC(=O)c1ccccc1Cl)C(=O)O +507709,CC(C)CC(NC(=O)c1ccccc1Cl)C(=O)O,270.08915,[M+H]+,15.0,test,CC(C)CC(NC(=O)c1ccccc1Cl)C(=O)O +507710,CC(C)CC(NC(=O)c1ccccc1Cl)C(=O)O,270.08915,[M+H]+,20.0,test,CC(C)CC(NC(=O)c1ccccc1Cl)C(=O)O +507711,CCOc1c(O)c(Cl)cc(C(=S)N2CCOCC2)c1,300.04667,[M-H]-,20.0,test,CCOc1cc(C(=S)N2CCOCC2)cc(Cl)c1O +507712,CCOc1c(O)c(Cl)cc(C(=S)N2CCOCC2)c1,300.04667,[M-H]-,20.0,test,CCOc1cc(C(=S)N2CCOCC2)cc(Cl)c1O +507713,CCOc1c(O)c(Cl)cc(C(=S)N2CCOCC2)c1,300.04667,[M-H]-,30.0,test,CCOc1cc(C(=S)N2CCOCC2)cc(Cl)c1O +507714,CCOc1c(O)c(Cl)cc(C(=S)N2CCOCC2)c1,300.04667,[M-H]-,20.0,test,CCOc1cc(C(=S)N2CCOCC2)cc(Cl)c1O +507715,CCOc1c(O)c(Cl)cc(C(=S)N2CCOCC2)c1,300.04667,[M-H]-,30.0,test,CCOc1cc(C(=S)N2CCOCC2)cc(Cl)c1O +507716,CCOc1c(O)c(Cl)cc(C(=S)N2CCOCC2)c1,300.04667,[M-H]-,20.0,test,CCOc1cc(C(=S)N2CCOCC2)cc(Cl)c1O +507717,CCOc1cc(C(=S)N2CCOCC2)cc(Cl)c1O,300.04667,[M-H]-,20.0,test,CCOc1cc(C(=S)N2CCOCC2)cc(Cl)c1O +507718,CCOc1cc(C(=S)N2CCOCC2)cc(Cl)c1O,300.04667,[M-H]-,20.0,test,CCOc1cc(C(=S)N2CCOCC2)cc(Cl)c1O +507719,CCOc1cc(C(=S)N2CCOCC2)cc(Cl)c1O,300.04667,[M-H]-,45.0,test,CCOc1cc(C(=S)N2CCOCC2)cc(Cl)c1O +507720,CCOc1cc(C(=S)N2CCOCC2)cc(Cl)c1O,300.04667,[M-H]-,60.0,test,CCOc1cc(C(=S)N2CCOCC2)cc(Cl)c1O +507721,CCOc1cc(C(=S)N2CCOCC2)cc(Cl)c1O,300.04667,[M-H]-,20.0,test,CCOc1cc(C(=S)N2CCOCC2)cc(Cl)c1O +507722,CCOc1cc(C(=S)N2CCOCC2)cc(Cl)c1O,302.06122,[M+H]+,20.0,test,CCOc1cc(C(=S)N2CCOCC2)cc(Cl)c1O +507723,CCOc1cc(C(=S)N2CCOCC2)cc(Cl)c1O,302.06122,[M+H]+,20.0,test,CCOc1cc(C(=S)N2CCOCC2)cc(Cl)c1O +507724,CCOc1cc(C(=S)N2CCOCC2)cc(Cl)c1O,302.06122,[M+H]+,45.0,test,CCOc1cc(C(=S)N2CCOCC2)cc(Cl)c1O +507725,CCOc1cc(C(=S)N2CCOCC2)cc(Cl)c1O,302.06122,[M+H]+,60.0,test,CCOc1cc(C(=S)N2CCOCC2)cc(Cl)c1O +507726,CCOc1cc(C(=S)N2CCOCC2)cc(Cl)c1O,302.06122,[M+H]+,20.0,test,CCOc1cc(C(=S)N2CCOCC2)cc(Cl)c1O +507727,CS(=O)(=O)C1CCN(C(=O)Cc2ccccc2Cl)C1,302.06122,[M+H]+,20.0,test,CS(=O)(=O)C1CCN(C(=O)Cc2ccccc2Cl)C1 +507728,CS(=O)(=O)C1CCN(C(=O)Cc2ccccc2Cl)C1,302.06122,[M+H]+,20.0,test,CS(=O)(=O)C1CCN(C(=O)Cc2ccccc2Cl)C1 +507729,CS(=O)(=O)C1CCN(C(=O)Cc2ccccc2Cl)C1,302.06122,[M+H]+,60.0,test,CS(=O)(=O)C1CCN(C(=O)Cc2ccccc2Cl)C1 +507730,CS(=O)(=O)C1CCN(C(=O)Cc2ccccc2Cl)C1,302.06122,[M+H]+,30.0,test,CS(=O)(=O)C1CCN(C(=O)Cc2ccccc2Cl)C1 +507731,CS(=O)(=O)C1CCN(C(=O)Cc2ccccc2Cl)C1,302.06122,[M+H]+,20.0,test,CS(=O)(=O)C1CCN(C(=O)Cc2ccccc2Cl)C1 +507732,Cc1c(S(=O)(=O)NCC2(C(=O)O)CCC2)ccc(Cl)c1,316.04158,[M-H]-,20.0,test,Cc1cc(Cl)ccc1S(=O)(=O)NCC1(C(=O)O)CCC1 +507733,Cc1c(S(=O)(=O)NCC2(C(=O)O)CCC2)ccc(Cl)c1,316.04158,[M-H]-,20.0,test,Cc1cc(Cl)ccc1S(=O)(=O)NCC1(C(=O)O)CCC1 +507734,Cc1c(S(=O)(=O)NCC2(C(=O)O)CCC2)ccc(Cl)c1,316.04158,[M-H]-,60.0,test,Cc1cc(Cl)ccc1S(=O)(=O)NCC1(C(=O)O)CCC1 +507735,Cc1c(S(=O)(=O)NCC2(C(=O)O)CCC2)ccc(Cl)c1,316.04158,[M-H]-,30.0,test,Cc1cc(Cl)ccc1S(=O)(=O)NCC1(C(=O)O)CCC1 +507736,Cc1c(S(=O)(=O)NCC2(C(=O)O)CCC2)ccc(Cl)c1,316.04158,[M-H]-,20.0,test,Cc1cc(Cl)ccc1S(=O)(=O)NCC1(C(=O)O)CCC1 +507737,Cc1c(S(=O)(=O)NCC2(C(=O)O)CCC2)ccc(Cl)c1,316.04158,[M-H]-,60.0,test,Cc1cc(Cl)ccc1S(=O)(=O)NCC1(C(=O)O)CCC1 +507738,Cc1c(S(=O)(=O)NCC2(C(=O)O)CCC2)ccc(Cl)c1,316.04158,[M-H]-,30.0,test,Cc1cc(Cl)ccc1S(=O)(=O)NCC1(C(=O)O)CCC1 +507739,Cc1c(S(=O)(=O)NCC2(C(=O)O)CCC2)ccc(Cl)c1,316.04158,[M-H]-,20.0,test,Cc1cc(Cl)ccc1S(=O)(=O)NCC1(C(=O)O)CCC1 +507740,O=C(O)CC1CCCCN1S(=O)(=O)c1ccc(Cl)cc1,316.04158,[M-H]-,20.0,test,O=C(O)CC1CCCCN1S(=O)(=O)c1ccc(Cl)cc1 +507741,O=C(O)CC1CCCCN1S(=O)(=O)c1ccc(Cl)cc1,316.04158,[M-H]-,20.0,test,O=C(O)CC1CCCCN1S(=O)(=O)c1ccc(Cl)cc1 +507742,O=C(O)CC1CCCCN1S(=O)(=O)c1ccc(Cl)cc1,316.04158,[M-H]-,60.0,test,O=C(O)CC1CCCCN1S(=O)(=O)c1ccc(Cl)cc1 +507743,O=C(O)CC1CCCCN1S(=O)(=O)c1ccc(Cl)cc1,316.04158,[M-H]-,15.0,test,O=C(O)CC1CCCCN1S(=O)(=O)c1ccc(Cl)cc1 +507744,O=C(O)CC1CCCCN1S(=O)(=O)c1ccc(Cl)cc1,316.04158,[M-H]-,20.0,test,O=C(O)CC1CCCCN1S(=O)(=O)c1ccc(Cl)cc1 +507745,CN(C(=O)COc1ccc(Cl)cc1)C1CCS(=O)(=O)C1,362.04706,[M+FA]-,20.0,test,CN(C(=O)COc1ccc(Cl)cc1)C1CCS(=O)(=O)C1 +507746,CN(C(=O)COc1ccc(Cl)cc1)C1CCS(=O)(=O)C1,362.04706,[M+FA]-,60.0,test,CN(C(=O)COc1ccc(Cl)cc1)C1CCS(=O)(=O)C1 +507747,CN(C(=O)COc1ccc(Cl)cc1)C1CCS(=O)(=O)C1,362.04706,[M+FA]-,15.0,test,CN(C(=O)COc1ccc(Cl)cc1)C1CCS(=O)(=O)C1 +507748,CN(C(=O)COc1ccc(Cl)cc1)C1CCS(=O)(=O)C1,362.04706,[M+FA]-,20.0,test,CN(C(=O)COc1ccc(Cl)cc1)C1CCS(=O)(=O)C1 +507749,COc1ncc(S(=O)(=O)NC(=O)C2CCC(F)(F)CC2)cc1,333.07261,[M-H]-,20.0,test,COc1ccc(S(=O)(=O)NC(=O)C2CCC(F)(F)CC2)cn1 +507750,COc1ncc(S(=O)(=O)NC(=O)C2CCC(F)(F)CC2)cc1,333.07261,[M-H]-,20.0,test,COc1ccc(S(=O)(=O)NC(=O)C2CCC(F)(F)CC2)cn1 +507751,COc1ncc(S(=O)(=O)NC(=O)C2CCC(F)(F)CC2)cc1,333.07261,[M-H]-,60.0,test,COc1ccc(S(=O)(=O)NC(=O)C2CCC(F)(F)CC2)cn1 +507752,COc1ncc(S(=O)(=O)NC(=O)C2CCC(F)(F)CC2)cc1,333.07261,[M-H]-,20.0,test,COc1ccc(S(=O)(=O)NC(=O)C2CCC(F)(F)CC2)cn1 +507753,COc1ncc(S(=O)(=O)NC(=O)C2CCC(F)(F)CC2)cc1,333.07261,[M-H]-,60.0,test,COc1ccc(S(=O)(=O)NC(=O)C2CCC(F)(F)CC2)cn1 +507754,COc1ncc(S(=O)(=O)NC(=O)C2CCC(F)(F)CC2)cc1,333.07261,[M-H]-,20.0,test,COc1ccc(S(=O)(=O)NC(=O)C2CCC(F)(F)CC2)cn1 +507755,COc1ncc(S(=O)(=O)NC(=O)C2CCC(F)(F)CC2)cc1,335.08716,[M+H]+,20.0,test,COc1ccc(S(=O)(=O)NC(=O)C2CCC(F)(F)CC2)cn1 +507756,COc1ncc(S(=O)(=O)NC(=O)C2CCC(F)(F)CC2)cc1,335.08716,[M+H]+,20.0,test,COc1ccc(S(=O)(=O)NC(=O)C2CCC(F)(F)CC2)cn1 +507757,COc1ncc(S(=O)(=O)NC(=O)C2CCC(F)(F)CC2)cc1,335.08716,[M+H]+,60.0,test,COc1ccc(S(=O)(=O)NC(=O)C2CCC(F)(F)CC2)cn1 +507758,COc1ncc(S(=O)(=O)NC(=O)C2CCC(F)(F)CC2)cc1,335.08716,[M+H]+,30.0,test,COc1ccc(S(=O)(=O)NC(=O)C2CCC(F)(F)CC2)cn1 +507759,COc1ncc(S(=O)(=O)NC(=O)C2CCC(F)(F)CC2)cc1,335.08716,[M+H]+,20.0,test,COc1ccc(S(=O)(=O)NC(=O)C2CCC(F)(F)CC2)cn1 +507760,Cn1c(=O)c2c(nc(CN3CCC(O)(C(F)(F)F)C3)[nH]2)n(C)c1=O,346.11325,[M-H]-,20.0,test,Cn1c(=O)c2[nH]c(CN3CCC(O)(C(F)(F)F)C3)nc2n(C)c1=O +507761,Cn1c(=O)c2c(nc(CN3CCC(O)(C(F)(F)F)C3)[nH]2)n(C)c1=O,346.11325,[M-H]-,20.0,test,Cn1c(=O)c2[nH]c(CN3CCC(O)(C(F)(F)F)C3)nc2n(C)c1=O +507762,Cn1c(=O)c2c(nc(CN3CCC(O)(C(F)(F)F)C3)[nH]2)n(C)c1=O,346.11325,[M-H]-,60.0,test,Cn1c(=O)c2[nH]c(CN3CCC(O)(C(F)(F)F)C3)nc2n(C)c1=O +507763,Cn1c(=O)c2c(nc(CN3CCC(O)(C(F)(F)F)C3)[nH]2)n(C)c1=O,346.11325,[M-H]-,20.0,test,Cn1c(=O)c2[nH]c(CN3CCC(O)(C(F)(F)F)C3)nc2n(C)c1=O +507764,Cn1c(=O)c2c(nc(CN3CCC(O)(C(F)(F)F)C3)[nH]2)n(C)c1=O,346.11325,[M-H]-,45.0,test,Cn1c(=O)c2[nH]c(CN3CCC(O)(C(F)(F)F)C3)nc2n(C)c1=O +507765,Cn1c(=O)c2c(nc(CN3CCC(O)(C(F)(F)F)C3)[nH]2)n(C)c1=O,346.11325,[M-H]-,60.0,test,Cn1c(=O)c2[nH]c(CN3CCC(O)(C(F)(F)F)C3)nc2n(C)c1=O +507766,Cn1c(=O)c2c(nc(CN3CCC(O)(C(F)(F)F)C3)[nH]2)n(C)c1=O,346.11325,[M-H]-,20.0,test,Cn1c(=O)c2[nH]c(CN3CCC(O)(C(F)(F)F)C3)nc2n(C)c1=O +507767,Cn1c(=O)c2c(nc(CN3CCC(O)(C(F)(F)F)C3)[nH]2)n(C)c1=O,346.11325,[M-H]-,45.0,test,Cn1c(=O)c2[nH]c(CN3CCC(O)(C(F)(F)F)C3)nc2n(C)c1=O +507768,Cn1c(=O)c2c(nc(CN3CCC(O)(C(F)(F)F)C3)[nH]2)n(C)c1=O,348.1278,[M+H]+,20.0,test,Cn1c(=O)c2[nH]c(CN3CCC(O)(C(F)(F)F)C3)nc2n(C)c1=O +507769,Cn1c(=O)c2c(nc(CN3CCC(O)(C(F)(F)F)C3)[nH]2)n(C)c1=O,348.1278,[M+H]+,20.0,test,Cn1c(=O)c2[nH]c(CN3CCC(O)(C(F)(F)F)C3)nc2n(C)c1=O +507770,Cn1c(=O)c2c(nc(CN3CCC(O)(C(F)(F)F)C3)[nH]2)n(C)c1=O,348.1278,[M+H]+,60.0,test,Cn1c(=O)c2[nH]c(CN3CCC(O)(C(F)(F)F)C3)nc2n(C)c1=O +507771,Cn1c(=O)c2c(nc(CN3CCC(O)(C(F)(F)F)C3)[nH]2)n(C)c1=O,348.1278,[M+H]+,15.0,test,Cn1c(=O)c2[nH]c(CN3CCC(O)(C(F)(F)F)C3)nc2n(C)c1=O +507772,Cn1c(=O)c2c(nc(CN3CCC(O)(C(F)(F)F)C3)[nH]2)n(C)c1=O,348.1278,[M+H]+,20.0,test,Cn1c(=O)c2[nH]c(CN3CCC(O)(C(F)(F)F)C3)nc2n(C)c1=O +507773,Cn1c(=O)c2c(nc(CN3CCC(O)(C(F)(F)F)C3)[nH]2)n(C)c1=O,348.1278,[M+H]+,60.0,test,Cn1c(=O)c2[nH]c(CN3CCC(O)(C(F)(F)F)C3)nc2n(C)c1=O +507774,Cn1c(=O)c2c(nc(CN3CCC(O)(C(F)(F)F)C3)[nH]2)n(C)c1=O,348.1278,[M+H]+,15.0,test,Cn1c(=O)c2[nH]c(CN3CCC(O)(C(F)(F)F)C3)nc2n(C)c1=O +507775,Cn1c(=O)c2c(nc(CN3CCC(O)(C(F)(F)F)C3)[nH]2)n(C)c1=O,348.1278,[M+H]+,20.0,test,Cn1c(=O)c2[nH]c(CN3CCC(O)(C(F)(F)F)C3)nc2n(C)c1=O +507776,CN1c2ccc(F)cc2N(CC(=O)N2CCOCC2)S1(=O)=O,330.09183,[M+H]+,20.0,test,CN1c2ccc(F)cc2N(CC(=O)N2CCOCC2)S1(=O)=O +507777,CN1c2ccc(F)cc2N(CC(=O)N2CCOCC2)S1(=O)=O,330.09183,[M+H]+,20.0,test,CN1c2ccc(F)cc2N(CC(=O)N2CCOCC2)S1(=O)=O +507778,CN1c2ccc(F)cc2N(CC(=O)N2CCOCC2)S1(=O)=O,330.09183,[M+H]+,60.0,test,CN1c2ccc(F)cc2N(CC(=O)N2CCOCC2)S1(=O)=O +507779,CN1c2ccc(F)cc2N(CC(=O)N2CCOCC2)S1(=O)=O,330.09183,[M+H]+,30.0,test,CN1c2ccc(F)cc2N(CC(=O)N2CCOCC2)S1(=O)=O +507780,CN1c2ccc(F)cc2N(CC(=O)N2CCOCC2)S1(=O)=O,330.09183,[M+H]+,20.0,test,CN1c2ccc(F)cc2N(CC(=O)N2CCOCC2)S1(=O)=O +507781,Cc1c(C(=O)NCC(C)(C)C(=O)O)ccc(F)c1,252.10415,[M-H]-,20.0,test,Cc1cc(F)ccc1C(=O)NCC(C)(C)C(=O)O +507782,Cc1c(C(=O)NCC(C)(C)C(=O)O)ccc(F)c1,252.10415,[M-H]-,20.0,test,Cc1cc(F)ccc1C(=O)NCC(C)(C)C(=O)O +507783,Cc1c(C(=O)NCC(C)(C)C(=O)O)ccc(F)c1,252.10415,[M-H]-,60.0,test,Cc1cc(F)ccc1C(=O)NCC(C)(C)C(=O)O +507784,Cc1c(C(=O)NCC(C)(C)C(=O)O)ccc(F)c1,252.10415,[M-H]-,30.0,test,Cc1cc(F)ccc1C(=O)NCC(C)(C)C(=O)O +507785,Cc1c(C(=O)NCC(C)(C)C(=O)O)ccc(F)c1,252.10415,[M-H]-,20.0,test,Cc1cc(F)ccc1C(=O)NCC(C)(C)C(=O)O +507786,CCC(C)N(CC(=O)O)C(=O)c1ccc(F)cc1,252.10415,[M-H]-,20.0,test,CCC(C)N(CC(=O)O)C(=O)c1ccc(F)cc1 +507787,CCC(C)N(CC(=O)O)C(=O)c1ccc(F)cc1,252.10415,[M-H]-,20.0,test,CCC(C)N(CC(=O)O)C(=O)c1ccc(F)cc1 +507788,CCC(C)N(CC(=O)O)C(=O)c1ccc(F)cc1,252.10415,[M-H]-,60.0,test,CCC(C)N(CC(=O)O)C(=O)c1ccc(F)cc1 +507789,CCC(C)N(CC(=O)O)C(=O)c1ccc(F)cc1,252.10415,[M-H]-,30.0,test,CCC(C)N(CC(=O)O)C(=O)c1ccc(F)cc1 +507790,CCC(C)N(CC(=O)O)C(=O)c1ccc(F)cc1,252.10415,[M-H]-,20.0,test,CCC(C)N(CC(=O)O)C(=O)c1ccc(F)cc1 +507791,CCC(C)N(CC(=O)O)C(=O)c1ccc(F)cc1,252.10415,[M-H]-,45.0,test,CCC(C)N(CC(=O)O)C(=O)c1ccc(F)cc1 +507792,CCC(C)N(CC(=O)O)C(=O)c1ccc(F)cc1,252.10415,[M-H]-,60.0,test,CCC(C)N(CC(=O)O)C(=O)c1ccc(F)cc1 +507793,CCC(C)N(CC(=O)O)C(=O)c1ccc(F)cc1,252.10415,[M-H]-,20.0,test,CCC(C)N(CC(=O)O)C(=O)c1ccc(F)cc1 +507794,CCC1CN(C(=O)c2c(F)cc(O)cc2)CCO1,252.10415,[M-H]-,20.0,test,CCC1CN(C(=O)c2ccc(O)cc2F)CCO1 +507795,CCC1CN(C(=O)c2c(F)cc(O)cc2)CCO1,252.10415,[M-H]-,20.0,test,CCC1CN(C(=O)c2ccc(O)cc2F)CCO1 +507796,CCC1CN(C(=O)c2c(F)cc(O)cc2)CCO1,252.10415,[M-H]-,60.0,test,CCC1CN(C(=O)c2ccc(O)cc2F)CCO1 +507797,CCC1CN(C(=O)c2c(F)cc(O)cc2)CCO1,252.10415,[M-H]-,20.0,test,CCC1CN(C(=O)c2ccc(O)cc2F)CCO1 +507798,CCC1CN(C(=O)c2c(F)cc(O)cc2)CCO1,252.10415,[M-H]-,60.0,test,CCC1CN(C(=O)c2ccc(O)cc2F)CCO1 +507799,CCC(C)N(CC(=O)O)C(=O)c1ccc(F)cc1,254.1187,[M+H]+,20.0,test,CCC(C)N(CC(=O)O)C(=O)c1ccc(F)cc1 +507800,CCC(C)N(CC(=O)O)C(=O)c1ccc(F)cc1,254.1187,[M+H]+,20.0,test,CCC(C)N(CC(=O)O)C(=O)c1ccc(F)cc1 +507801,CCC(C)N(CC(=O)O)C(=O)c1ccc(F)cc1,254.1187,[M+H]+,60.0,test,CCC(C)N(CC(=O)O)C(=O)c1ccc(F)cc1 +507802,CCC(C)N(CC(=O)O)C(=O)c1ccc(F)cc1,254.1187,[M+H]+,15.0,test,CCC(C)N(CC(=O)O)C(=O)c1ccc(F)cc1 +507803,CCC(C)N(CC(=O)O)C(=O)c1ccc(F)cc1,254.1187,[M+H]+,20.0,test,CCC(C)N(CC(=O)O)C(=O)c1ccc(F)cc1 +507804,Cc1c(C(=O)NCC(C)(C)C(=O)O)ccc(F)c1,236.10814,[M+H-H2O]+,15.0,test,Cc1cc(F)ccc1C(=O)NCC(C)(C)C(=O)O +507805,Cc1c(C(=O)NCC(C)(C)C(=O)O)ccc(F)c1,236.10814,[M+H-H2O]+,15.0,test,Cc1cc(F)ccc1C(=O)NCC(C)(C)C(=O)O +507806,Cc1c(C(=O)NCC(C)(C)C(=O)O)ccc(F)c1,236.10814,[M+H-H2O]+,60.0,test,Cc1cc(F)ccc1C(=O)NCC(C)(C)C(=O)O +507807,Cc1c(C(=O)NCC(C)(C)C(=O)O)ccc(F)c1,236.10814,[M+H-H2O]+,20.0,test,Cc1cc(F)ccc1C(=O)NCC(C)(C)C(=O)O +507808,Cc1c(C(=O)NCC(C)(C)C(=O)O)ccc(F)c1,236.10814,[M+H-H2O]+,15.0,test,Cc1cc(F)ccc1C(=O)NCC(C)(C)C(=O)O +507809,Cc1c(C(=O)NCC(C)(C)C(=O)O)ccc(F)c1,254.1187,[M+H]+,20.0,test,Cc1cc(F)ccc1C(=O)NCC(C)(C)C(=O)O +507810,Cc1c(C(=O)NCC(C)(C)C(=O)O)ccc(F)c1,254.1187,[M+H]+,20.0,test,Cc1cc(F)ccc1C(=O)NCC(C)(C)C(=O)O +507811,Cc1c(C(=O)NCC(C)(C)C(=O)O)ccc(F)c1,254.1187,[M+H]+,60.0,test,Cc1cc(F)ccc1C(=O)NCC(C)(C)C(=O)O +507812,Cc1c(C(=O)NCC(C)(C)C(=O)O)ccc(F)c1,254.1187,[M+H]+,15.0,test,Cc1cc(F)ccc1C(=O)NCC(C)(C)C(=O)O +507813,Cc1c(C(=O)NCC(C)(C)C(=O)O)ccc(F)c1,254.1187,[M+H]+,20.0,test,Cc1cc(F)ccc1C(=O)NCC(C)(C)C(=O)O +507814,CCC1CN(C(=O)c2c(F)cc(O)cc2)CCO1,254.1187,[M+H]+,20.0,test,CCC1CN(C(=O)c2ccc(O)cc2F)CCO1 +507815,CCC1CN(C(=O)c2c(F)cc(O)cc2)CCO1,254.1187,[M+H]+,20.0,test,CCC1CN(C(=O)c2ccc(O)cc2F)CCO1 +507816,CCC1CN(C(=O)c2c(F)cc(O)cc2)CCO1,254.1187,[M+H]+,60.0,test,CCC1CN(C(=O)c2ccc(O)cc2F)CCO1 +507817,CCC1CN(C(=O)c2c(F)cc(O)cc2)CCO1,254.1187,[M+H]+,30.0,test,CCC1CN(C(=O)c2ccc(O)cc2F)CCO1 +507818,CCC1CN(C(=O)c2c(F)cc(O)cc2)CCO1,254.1187,[M+H]+,20.0,test,CCC1CN(C(=O)c2ccc(O)cc2F)CCO1 +507819,CCC1CN(C(=O)c2c(F)cc(O)cc2)CCO1,254.1187,[M+H]+,60.0,test,CCC1CN(C(=O)c2ccc(O)cc2F)CCO1 +507820,CCC1CN(C(=O)c2c(F)cc(O)cc2)CCO1,254.1187,[M+H]+,30.0,test,CCC1CN(C(=O)c2ccc(O)cc2F)CCO1 +507821,CCC1CN(C(=O)c2c(F)cc(O)cc2)CCO1,254.1187,[M+H]+,20.0,test,CCC1CN(C(=O)c2ccc(O)cc2F)CCO1 +507822,O=C(COc1ccc(F)cc1)N1CCCC1CO,254.1187,[M+H]+,30.0,test,O=C(COc1ccc(F)cc1)N1CCCC1CO +507823,O=C(COc1ccc(F)cc1)N1CCCC1CO,254.1187,[M+H]+,30.0,test,O=C(COc1ccc(F)cc1)N1CCCC1CO +507824,O=C(COc1ccc(F)cc1)N1CCCC1CO,254.1187,[M+H]+,20.0,test,O=C(COc1ccc(F)cc1)N1CCCC1CO +507825,O=C(COc1ccc(F)cc1)N1CCCC1CO,254.1187,[M+H]+,60.0,test,O=C(COc1ccc(F)cc1)N1CCCC1CO +507826,O=C(COc1ccc(F)cc1)N1CCCC1CO,254.1187,[M+H]+,30.0,test,O=C(COc1ccc(F)cc1)N1CCCC1CO +507827,O=C(COc1ccc(F)cc1)N1CCCC1CO,254.1187,[M+H]+,20.0,test,O=C(COc1ccc(F)cc1)N1CCCC1CO +507828,O=C(COc1ccc(F)cc1)N1CCCC1CO,254.1187,[M+H]+,60.0,test,O=C(COc1ccc(F)cc1)N1CCCC1CO +507829,O=C(COc1ccc(F)cc1)N1CCCC1CO,254.1187,[M+H]+,30.0,test,O=C(COc1ccc(F)cc1)N1CCCC1CO +507830,CC(C)[C@H](NC(=O)Nc1ccccc1C(=O)O)C(=O)O,279.09865,[M-H]-,20.0,test,CC(C)[C@H](NC(=O)Nc1ccccc1C(=O)O)C(=O)O +507831,CC(C)[C@H](NC(=O)Nc1ccccc1C(=O)O)C(=O)O,279.09865,[M-H]-,20.0,test,CC(C)[C@H](NC(=O)Nc1ccccc1C(=O)O)C(=O)O +507832,CC(C)[C@H](NC(=O)Nc1ccccc1C(=O)O)C(=O)O,279.09865,[M-H]-,60.0,test,CC(C)[C@H](NC(=O)Nc1ccccc1C(=O)O)C(=O)O +507833,CC(C)[C@H](NC(=O)Nc1ccccc1C(=O)O)C(=O)O,279.09865,[M-H]-,15.0,test,CC(C)[C@H](NC(=O)Nc1ccccc1C(=O)O)C(=O)O +507834,CC(C)[C@H](NC(=O)Nc1ccccc1C(=O)O)C(=O)O,279.09865,[M-H]-,20.0,test,CC(C)[C@H](NC(=O)Nc1ccccc1C(=O)O)C(=O)O +507835,CC(C)[C@H](NC(=O)Nc1ccccc1C(=O)O)C(=O)O,281.1132,[M+H]+,20.0,test,CC(C)[C@H](NC(=O)Nc1ccccc1C(=O)O)C(=O)O +507836,CC(C)[C@H](NC(=O)Nc1ccccc1C(=O)O)C(=O)O,281.1132,[M+H]+,20.0,test,CC(C)[C@H](NC(=O)Nc1ccccc1C(=O)O)C(=O)O +507837,CC(C)[C@H](NC(=O)Nc1ccccc1C(=O)O)C(=O)O,281.1132,[M+H]+,60.0,test,CC(C)[C@H](NC(=O)Nc1ccccc1C(=O)O)C(=O)O +507838,CC(C)[C@H](NC(=O)Nc1ccccc1C(=O)O)C(=O)O,281.1132,[M+H]+,15.0,test,CC(C)[C@H](NC(=O)Nc1ccccc1C(=O)O)C(=O)O +507839,CC(C)[C@H](NC(=O)Nc1ccccc1C(=O)O)C(=O)O,281.1132,[M+H]+,20.0,test,CC(C)[C@H](NC(=O)Nc1ccccc1C(=O)O)C(=O)O +507840,Cc1c(-c2nn3c(CSC(C)(C)C)nnc3s2)cco1,309.08383,[M+H]+,20.0,test,Cc1occc1-c1nn2c(CSC(C)(C)C)nnc2s1 +507841,Cc1c(-c2nn3c(CSC(C)(C)C)nnc3s2)cco1,309.08383,[M+H]+,20.0,test,Cc1occc1-c1nn2c(CSC(C)(C)C)nnc2s1 +507842,Cc1c(-c2nn3c(CSC(C)(C)C)nnc3s2)cco1,309.08383,[M+H]+,60.0,test,Cc1occc1-c1nn2c(CSC(C)(C)C)nnc2s1 +507843,Cc1c(-c2nn3c(CSC(C)(C)C)nnc3s2)cco1,309.08383,[M+H]+,30.0,test,Cc1occc1-c1nn2c(CSC(C)(C)C)nnc2s1 +507844,Cc1c(-c2nn3c(CSC(C)(C)C)nnc3s2)cco1,309.08383,[M+H]+,20.0,test,Cc1occc1-c1nn2c(CSC(C)(C)C)nnc2s1 +507845,CCc1cccc(C)c1NC(=O)CSc1nnc(N)s1,307.06928,[M-H]-,20.0,test,CCc1cccc(C)c1NC(=O)CSc1nnc(N)s1 +507846,CCc1cccc(C)c1NC(=O)CSc1nnc(N)s1,307.06928,[M-H]-,20.0,test,CCc1cccc(C)c1NC(=O)CSc1nnc(N)s1 +507847,CCc1cccc(C)c1NC(=O)CSc1nnc(N)s1,307.06928,[M-H]-,60.0,test,CCc1cccc(C)c1NC(=O)CSc1nnc(N)s1 +507848,CCc1cccc(C)c1NC(=O)CSc1nnc(N)s1,307.06928,[M-H]-,30.0,test,CCc1cccc(C)c1NC(=O)CSc1nnc(N)s1 +507849,CCc1cccc(C)c1NC(=O)CSc1nnc(N)s1,307.06928,[M-H]-,20.0,test,CCc1cccc(C)c1NC(=O)CSc1nnc(N)s1 +507850,Cc1occc1-c1nn2c(CSC(C)(C)C)nnc2s1,309.08383,[M+H]+,20.0,test,Cc1occc1-c1nn2c(CSC(C)(C)C)nnc2s1 +507851,Cc1occc1-c1nn2c(CSC(C)(C)C)nnc2s1,309.08383,[M+H]+,20.0,test,Cc1occc1-c1nn2c(CSC(C)(C)C)nnc2s1 +507852,Cc1occc1-c1nn2c(CSC(C)(C)C)nnc2s1,309.08383,[M+H]+,60.0,test,Cc1occc1-c1nn2c(CSC(C)(C)C)nnc2s1 +507853,Cc1occc1-c1nn2c(CSC(C)(C)C)nnc2s1,309.08383,[M+H]+,30.0,test,Cc1occc1-c1nn2c(CSC(C)(C)C)nnc2s1 +507854,Cc1occc1-c1nn2c(CSC(C)(C)C)nnc2s1,309.08383,[M+H]+,20.0,test,Cc1occc1-c1nn2c(CSC(C)(C)C)nnc2s1 +507855,Cc1occc1-c1nn2c(CSC(C)(C)C)nnc2s1,309.08383,[M+H]+,30.0,test,Cc1occc1-c1nn2c(CSC(C)(C)C)nnc2s1 +507856,Cc1occc1-c1nn2c(CSC(C)(C)C)nnc2s1,309.08383,[M+H]+,20.0,test,Cc1occc1-c1nn2c(CSC(C)(C)C)nnc2s1 +507857,Cc1occc1-c1nn2c(CSC(C)(C)C)nnc2s1,309.08383,[M+H]+,60.0,test,Cc1occc1-c1nn2c(CSC(C)(C)C)nnc2s1 +507858,CCc1cccc(C)c1NC(=O)CSc1nnc(N)s1,309.08383,[M+H]+,20.0,test,CCc1cccc(C)c1NC(=O)CSc1nnc(N)s1 +507859,CCc1cccc(C)c1NC(=O)CSc1nnc(N)s1,309.08383,[M+H]+,20.0,test,CCc1cccc(C)c1NC(=O)CSc1nnc(N)s1 +507860,CCc1cccc(C)c1NC(=O)CSc1nnc(N)s1,309.08383,[M+H]+,60.0,test,CCc1cccc(C)c1NC(=O)CSc1nnc(N)s1 +507861,CCc1cccc(C)c1NC(=O)CSc1nnc(N)s1,309.08383,[M+H]+,30.0,test,CCc1cccc(C)c1NC(=O)CSc1nnc(N)s1 +507862,CCc1cccc(C)c1NC(=O)CSc1nnc(N)s1,309.08383,[M+H]+,20.0,test,CCc1cccc(C)c1NC(=O)CSc1nnc(N)s1 +507863,CCc1cccc(C)c1NC(=O)CSc1nnc(N)s1,309.08383,[M+H]+,20.0,test,CCc1cccc(C)c1NC(=O)CSc1nnc(N)s1 +507864,CCc1cccc(C)c1NC(=O)CSc1nnc(N)s1,309.08383,[M+H]+,30.0,test,CCc1cccc(C)c1NC(=O)CSc1nnc(N)s1 +507865,CCc1cccc(C)c1NC(=O)CSc1nnc(N)s1,309.08383,[M+H]+,60.0,test,CCc1cccc(C)c1NC(=O)CSc1nnc(N)s1 +507866,CC(C)(C)c1csc(NC(=O)CSc2ncccn2)n1,309.08383,[M+H]+,20.0,test,CC(C)(C)c1csc(NC(=O)CSc2ncccn2)n1 +507867,CC(C)(C)c1csc(NC(=O)CSc2ncccn2)n1,309.08383,[M+H]+,20.0,test,CC(C)(C)c1csc(NC(=O)CSc2ncccn2)n1 +507868,CC(C)(C)c1csc(NC(=O)CSc2ncccn2)n1,309.08383,[M+H]+,60.0,test,CC(C)(C)c1csc(NC(=O)CSc2ncccn2)n1 +507869,CC(C)(C)c1csc(NC(=O)CSc2ncccn2)n1,309.08383,[M+H]+,15.0,test,CC(C)(C)c1csc(NC(=O)CSc2ncccn2)n1 +507870,CC(C)(C)c1csc(NC(=O)CSc2ncccn2)n1,309.08383,[M+H]+,20.0,test,CC(C)(C)c1csc(NC(=O)CSc2ncccn2)n1 +507871,CC(=O)c1cc2c(cc1)OC(C(C)(C)O)C2O,281.10306,[M+FA]-,15.0,test,CC(=O)c1ccc2c(c1)C(O)C(C(C)(C)O)O2 +507872,CC(=O)c1cc2c(cc1)OC(C(C)(C)O)C2O,281.10306,[M+FA]-,20.0,test,CC(=O)c1ccc2c(c1)C(O)C(C(C)(C)O)O2 +507873,CC(=O)c1cc2c(cc1)OC(C(C)(C)O)C2O,281.10306,[M+FA]-,60.0,test,CC(=O)c1ccc2c(c1)C(O)C(C(C)(C)O)O2 +507874,CC(=O)c1cc2c(cc1)OC(C(C)(C)O)C2O,281.10306,[M+FA]-,15.0,test,CC(=O)c1ccc2c(c1)C(O)C(C(C)(C)O)O2 +507875,O=Cc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1,319.059,[M+Cl]-,20.0,test,O=Cc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1 +507876,O=Cc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1,319.059,[M+Cl]-,20.0,test,O=Cc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1 +507877,O=Cc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1,319.059,[M+Cl]-,60.0,test,O=Cc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1 +507878,O=Cc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1,319.059,[M+Cl]-,15.0,test,O=Cc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1 +507879,O=Cc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1,319.059,[M+Cl]-,20.0,test,O=Cc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1 +507880,O=Cc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1,329.08781,[M+FA]-,20.0,test,O=Cc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1 +507881,O=Cc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1,329.08781,[M+FA]-,20.0,test,O=Cc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1 +507882,O=Cc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1,329.08781,[M+FA]-,60.0,test,O=Cc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1 +507883,O=Cc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1,329.08781,[M+FA]-,15.0,test,O=Cc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1 +507884,O=Cc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1,329.08781,[M+FA]-,20.0,test,O=Cc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1 +507885,O=Cc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1,319.059,[M+Cl]-,20.0,test,O=Cc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1 +507886,O=Cc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1,319.059,[M+Cl]-,20.0,test,O=Cc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1 +507887,O=Cc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1,319.059,[M+Cl]-,60.0,test,O=Cc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1 +507888,O=Cc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1,319.059,[M+Cl]-,15.0,test,O=Cc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1 +507889,O=Cc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1,319.059,[M+Cl]-,20.0,test,O=Cc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1 +507890,O=Cc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1,329.08781,[M+FA]-,20.0,test,O=Cc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1 +507891,O=Cc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1,329.08781,[M+FA]-,20.0,test,O=Cc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1 +507892,O=Cc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1,329.08781,[M+FA]-,60.0,test,O=Cc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1 +507893,O=Cc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1,329.08781,[M+FA]-,15.0,test,O=Cc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1 +507894,O=Cc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1,329.08781,[M+FA]-,20.0,test,O=Cc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1 +507895,O=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1,329.08781,[M+FA]-,20.0,test,O=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1 +507896,O=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1,329.08781,[M+FA]-,20.0,test,O=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1 +507897,O=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1,329.08781,[M+FA]-,60.0,test,O=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1 +507898,O=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1,329.08781,[M+FA]-,15.0,test,O=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1 +507899,O=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1,329.08781,[M+FA]-,20.0,test,O=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1 +507900,O=Cc1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,319.059,[M+Cl]-,20.0,test,O=Cc1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +507901,O=Cc1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,319.059,[M+Cl]-,20.0,test,O=Cc1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +507902,O=Cc1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,319.059,[M+Cl]-,60.0,test,O=Cc1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +507903,O=Cc1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,319.059,[M+Cl]-,15.0,test,O=Cc1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +507904,O=Cc1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,319.059,[M+Cl]-,20.0,test,O=Cc1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +507905,O=Cc1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,329.08781,[M+FA]-,20.0,test,O=Cc1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +507906,O=Cc1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,329.08781,[M+FA]-,20.0,test,O=Cc1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +507907,O=Cc1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,329.08781,[M+FA]-,60.0,test,O=Cc1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +507908,O=Cc1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,329.08781,[M+FA]-,15.0,test,O=Cc1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +507909,O=Cc1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,329.08781,[M+FA]-,20.0,test,O=Cc1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +507910,O=Cc1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,329.08781,[M+FA]-,15.0,test,O=Cc1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +507911,O=Cc1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,329.08781,[M+FA]-,20.0,test,O=Cc1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +507912,O=Cc1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,329.08781,[M+FA]-,60.0,test,O=Cc1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +507913,O=Cc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,319.059,[M+Cl]-,20.0,test,O=Cc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 +507914,O=Cc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,319.059,[M+Cl]-,20.0,test,O=Cc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 +507915,O=Cc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,319.059,[M+Cl]-,15.0,test,O=Cc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 +507916,O=Cc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,319.059,[M+Cl]-,20.0,test,O=Cc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 +507917,O=Cc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,329.08781,[M+FA]-,20.0,test,O=Cc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 +507918,O=Cc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,329.08781,[M+FA]-,20.0,test,O=Cc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 +507919,O=Cc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,329.08781,[M+FA]-,60.0,test,O=Cc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 +507920,O=Cc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,329.08781,[M+FA]-,15.0,test,O=Cc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 +507921,O=Cc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,329.08781,[M+FA]-,20.0,test,O=Cc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 +507922,CCOC(=O)c1cn2cc(Br)nc(NC(C)CC)c2n1,341.06076,[M+H]+,20.0,test,CCOC(=O)c1cn2cc(Br)nc(NC(C)CC)c2n1 +507923,CCOC(=O)c1cn2cc(Br)nc(NC(C)CC)c2n1,341.06076,[M+H]+,20.0,test,CCOC(=O)c1cn2cc(Br)nc(NC(C)CC)c2n1 +507924,CCOC(=O)c1cn2cc(Br)nc(NC(C)CC)c2n1,341.06076,[M+H]+,60.0,test,CCOC(=O)c1cn2cc(Br)nc(NC(C)CC)c2n1 +507925,CCOC(=O)c1cn2cc(Br)nc(NC(C)CC)c2n1,341.06076,[M+H]+,15.0,test,CCOC(=O)c1cn2cc(Br)nc(NC(C)CC)c2n1 +507926,CCOC(=O)c1cn2cc(Br)nc(NC(C)CC)c2n1,341.06076,[M+H]+,20.0,test,CCOC(=O)c1cn2cc(Br)nc(NC(C)CC)c2n1 +507927,CCOc1cc(CNc2ncn[nH]2)cc(Br)c1OCC,339.04621,[M-H]-,20.0,test,CCOc1cc(CNc2ncn[nH]2)cc(Br)c1OCC +507928,CCOc1cc(CNc2ncn[nH]2)cc(Br)c1OCC,339.04621,[M-H]-,20.0,test,CCOc1cc(CNc2ncn[nH]2)cc(Br)c1OCC +507929,CCOc1cc(CNc2ncn[nH]2)cc(Br)c1OCC,339.04621,[M-H]-,60.0,test,CCOc1cc(CNc2ncn[nH]2)cc(Br)c1OCC +507930,CCOc1cc(CNc2ncn[nH]2)cc(Br)c1OCC,339.04621,[M-H]-,30.0,test,CCOc1cc(CNc2ncn[nH]2)cc(Br)c1OCC +507931,CCOc1cc(CNc2ncn[nH]2)cc(Br)c1OCC,339.04621,[M-H]-,20.0,test,CCOc1cc(CNc2ncn[nH]2)cc(Br)c1OCC +507932,CCOc1cc(CNc2ncn[nH]2)cc(Br)c1OCC,339.04621,[M-H]-,30.0,test,CCOc1cc(CNc2ncn[nH]2)cc(Br)c1OCC +507933,CCOc1cc(CNc2ncn[nH]2)cc(Br)c1OCC,339.04621,[M-H]-,60.0,test,CCOc1cc(CNc2ncn[nH]2)cc(Br)c1OCC +507934,CCOc1cc(CNc2ncn[nH]2)cc(Br)c1OCC,339.04621,[M-H]-,20.0,test,CCOc1cc(CNc2ncn[nH]2)cc(Br)c1OCC +507935,CCOc1cc(CNc2ncn[nH]2)cc(Br)c1OCC,375.02289,[M+Cl]-,20.0,test,CCOc1cc(CNc2ncn[nH]2)cc(Br)c1OCC +507936,CCOc1cc(CNc2ncn[nH]2)cc(Br)c1OCC,375.02289,[M+Cl]-,20.0,test,CCOc1cc(CNc2ncn[nH]2)cc(Br)c1OCC +507937,CCOc1cc(CNc2ncn[nH]2)cc(Br)c1OCC,375.02289,[M+Cl]-,60.0,test,CCOc1cc(CNc2ncn[nH]2)cc(Br)c1OCC +507938,CCOc1cc(CNc2ncn[nH]2)cc(Br)c1OCC,375.02289,[M+Cl]-,15.0,test,CCOc1cc(CNc2ncn[nH]2)cc(Br)c1OCC +507939,CCOc1cc(CNc2ncn[nH]2)cc(Br)c1OCC,375.02289,[M+Cl]-,20.0,test,CCOc1cc(CNc2ncn[nH]2)cc(Br)c1OCC +507940,CCOc1cc(CNc2ncn[nH]2)cc(Br)c1OCC,385.05169,[M+FA]-,20.0,test,CCOc1cc(CNc2ncn[nH]2)cc(Br)c1OCC +507941,CCOc1cc(CNc2ncn[nH]2)cc(Br)c1OCC,385.05169,[M+FA]-,20.0,test,CCOc1cc(CNc2ncn[nH]2)cc(Br)c1OCC +507942,CCOc1cc(CNc2ncn[nH]2)cc(Br)c1OCC,385.05169,[M+FA]-,60.0,test,CCOc1cc(CNc2ncn[nH]2)cc(Br)c1OCC +507943,CCOc1cc(CNc2ncn[nH]2)cc(Br)c1OCC,385.05169,[M+FA]-,15.0,test,CCOc1cc(CNc2ncn[nH]2)cc(Br)c1OCC +507944,CCOc1cc(CNc2ncn[nH]2)cc(Br)c1OCC,385.05169,[M+FA]-,20.0,test,CCOc1cc(CNc2ncn[nH]2)cc(Br)c1OCC +507945,CCOc1cc(CNc2ncn[nH]2)cc(Br)c1OCC,385.05169,[M+FA]-,60.0,test,CCOc1cc(CNc2ncn[nH]2)cc(Br)c1OCC +507946,CCOc1cc(CNc2ncn[nH]2)cc(Br)c1OCC,385.05169,[M+FA]-,15.0,test,CCOc1cc(CNc2ncn[nH]2)cc(Br)c1OCC +507947,CCOc1cc(CNc2ncn[nH]2)cc(Br)c1OCC,385.05169,[M+FA]-,20.0,test,CCOc1cc(CNc2ncn[nH]2)cc(Br)c1OCC +507948,CCOc1cc(CNc2ncn[nH]2)cc(Br)c1OCC,341.06076,[M+H]+,20.0,test,CCOc1cc(CNc2ncn[nH]2)cc(Br)c1OCC +507949,CCOc1cc(CNc2ncn[nH]2)cc(Br)c1OCC,341.06076,[M+H]+,20.0,test,CCOc1cc(CNc2ncn[nH]2)cc(Br)c1OCC +507950,CCOc1cc(CNc2ncn[nH]2)cc(Br)c1OCC,341.06076,[M+H]+,60.0,test,CCOc1cc(CNc2ncn[nH]2)cc(Br)c1OCC +507951,CCOc1cc(CNc2ncn[nH]2)cc(Br)c1OCC,341.06076,[M+H]+,30.0,test,CCOc1cc(CNc2ncn[nH]2)cc(Br)c1OCC +507952,CCOc1cc(CNc2ncn[nH]2)cc(Br)c1OCC,341.06076,[M+H]+,20.0,test,CCOc1cc(CNc2ncn[nH]2)cc(Br)c1OCC +507953,CCOc1cc(CNc2ncn[nH]2)cc(Br)c1OCC,341.06076,[M+H]+,30.0,test,CCOc1cc(CNc2ncn[nH]2)cc(Br)c1OCC +507954,CCOc1cc(CNc2ncn[nH]2)cc(Br)c1OCC,341.06076,[M+H]+,60.0,test,CCOc1cc(CNc2ncn[nH]2)cc(Br)c1OCC +507955,CCOc1cc(CNc2ncn[nH]2)cc(Br)c1OCC,341.06076,[M+H]+,20.0,test,CCOc1cc(CNc2ncn[nH]2)cc(Br)c1OCC +507956,CCOC(=O)c1cn2cc(Br)nc(NC(C)CC)c2n1,341.06076,[M+H]+,30.0,test,CCOC(=O)c1cn2cc(Br)nc(NC(C)CC)c2n1 +507957,CCOC(=O)c1cn2cc(Br)nc(NC(C)CC)c2n1,341.06076,[M+H]+,30.0,test,CCOC(=O)c1cn2cc(Br)nc(NC(C)CC)c2n1 +507958,CCOC(=O)c1cn2cc(Br)nc(NC(C)CC)c2n1,341.06076,[M+H]+,20.0,test,CCOC(=O)c1cn2cc(Br)nc(NC(C)CC)c2n1 +507959,CCOC(=O)c1cn2cc(Br)nc(NC(C)CC)c2n1,341.06076,[M+H]+,60.0,test,CCOC(=O)c1cn2cc(Br)nc(NC(C)CC)c2n1 +507960,CCOC(=O)c1cn2cc(Br)nc(NC(C)CC)c2n1,341.06076,[M+H]+,30.0,test,CCOC(=O)c1cn2cc(Br)nc(NC(C)CC)c2n1 +507961,CCOC(=O)c1cn2cc(Br)nc(NC(C)CC)c2n1,341.06076,[M+H]+,20.0,test,CCOC(=O)c1cn2cc(Br)nc(NC(C)CC)c2n1 +507962,CCOC(=O)c1cn2cc(Br)nc(NC(C)CC)c2n1,341.06076,[M+H]+,60.0,test,CCOC(=O)c1cn2cc(Br)nc(NC(C)CC)c2n1 +507963,CCOC(=O)c1cn2cc(Br)nc(NC(C)CC)c2n1,341.06076,[M+H]+,30.0,test,CCOC(=O)c1cn2cc(Br)nc(NC(C)CC)c2n1 +507964,NCC1CCN(CC(=O)Nc2c(Cl)ccc(Cl)c2)C1,302.08214,[M+H]+,20.0,test,NCC1CCN(CC(=O)Nc2cc(Cl)ccc2Cl)C1 +507965,NCC1CCN(CC(=O)Nc2c(Cl)ccc(Cl)c2)C1,302.08214,[M+H]+,20.0,test,NCC1CCN(CC(=O)Nc2cc(Cl)ccc2Cl)C1 +507966,NCC1CCN(CC(=O)Nc2c(Cl)ccc(Cl)c2)C1,302.08214,[M+H]+,60.0,test,NCC1CCN(CC(=O)Nc2cc(Cl)ccc2Cl)C1 +507967,NCC1CCN(CC(=O)Nc2c(Cl)ccc(Cl)c2)C1,302.08214,[M+H]+,15.0,test,NCC1CCN(CC(=O)Nc2cc(Cl)ccc2Cl)C1 +507968,NCC1CCN(CC(=O)Nc2c(Cl)ccc(Cl)c2)C1,302.08214,[M+H]+,20.0,test,NCC1CCN(CC(=O)Nc2cc(Cl)ccc2Cl)C1 +507969,O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1,300.06759,[M-H]-,20.0,test,O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1 +507970,O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1,300.06759,[M-H]-,20.0,test,O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1 +507971,O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1,300.06759,[M-H]-,60.0,test,O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1 +507972,O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1,300.06759,[M-H]-,30.0,test,O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1 +507973,O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1,300.06759,[M-H]-,20.0,test,O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1 +507974,O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1,300.06759,[M-H]-,60.0,test,O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1 +507975,O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1,300.06759,[M-H]-,30.0,test,O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1 +507976,O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1,300.06759,[M-H]-,20.0,test,O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1 +507977,O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1,336.04427,[M+Cl]-,20.0,test,O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1 +507978,O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1,336.04427,[M+Cl]-,20.0,test,O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1 +507979,O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1,336.04427,[M+Cl]-,60.0,test,O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1 +507980,O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1,336.04427,[M+Cl]-,20.0,test,O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1 +507981,O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1,346.07307,[M+FA]-,20.0,test,O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1 +507982,O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1,346.07307,[M+FA]-,20.0,test,O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1 +507983,O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1,346.07307,[M+FA]-,60.0,test,O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1 +507984,O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1,346.07307,[M+FA]-,15.0,test,O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1 +507985,O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1,346.07307,[M+FA]-,20.0,test,O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1 +507986,O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1,302.08214,[M+H]+,20.0,test,O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1 +507987,O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1,302.08214,[M+H]+,20.0,test,O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1 +507988,O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1,302.08214,[M+H]+,60.0,test,O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1 +507989,O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1,302.08214,[M+H]+,30.0,test,O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1 +507990,O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1,302.08214,[M+H]+,20.0,test,O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1 +507991,O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1,300.06759,[M-H]-,20.0,test,O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1 +507992,O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1,300.06759,[M-H]-,20.0,test,O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1 +507993,O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1,300.06759,[M-H]-,60.0,test,O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1 +507994,O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1,300.06759,[M-H]-,30.0,test,O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1 +507995,O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1,300.06759,[M-H]-,20.0,test,O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1 +507996,O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1,300.06759,[M-H]-,30.0,test,O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1 +507997,O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1,300.06759,[M-H]-,20.0,test,O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1 +507998,O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1,300.06759,[M-H]-,60.0,test,O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1 +507999,O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1,336.04427,[M+Cl]-,20.0,test,O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1 +508000,O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1,336.04427,[M+Cl]-,20.0,test,O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1 +508001,O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1,336.04427,[M+Cl]-,60.0,test,O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1 +508002,O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1,336.04427,[M+Cl]-,15.0,test,O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1 +508003,O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1,336.04427,[M+Cl]-,20.0,test,O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1 +508004,O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1,346.07307,[M+FA]-,20.0,test,O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1 +508005,O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1,346.07307,[M+FA]-,20.0,test,O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1 +508006,O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1,346.07307,[M+FA]-,60.0,test,O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1 +508007,O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1,346.07307,[M+FA]-,15.0,test,O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1 +508008,O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1,346.07307,[M+FA]-,20.0,test,O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1 +508009,O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1,302.08214,[M+H]+,20.0,test,O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1 +508010,O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1,302.08214,[M+H]+,20.0,test,O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1 +508011,O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1,302.08214,[M+H]+,60.0,test,O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1 +508012,O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1,302.08214,[M+H]+,30.0,test,O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1 +508013,O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1,302.08214,[M+H]+,20.0,test,O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1 +508014,CN1CCN(C(C(=O)O)c2cc(Cl)ccc2)CC1,267.09058,[M-H]-,20.0,test,CN1CCN(C(C(=O)O)c2cccc(Cl)c2)CC1 +508015,CN1CCN(C(C(=O)O)c2cc(Cl)ccc2)CC1,267.09058,[M-H]-,20.0,test,CN1CCN(C(C(=O)O)c2cccc(Cl)c2)CC1 +508016,CN1CCN(C(C(=O)O)c2cc(Cl)ccc2)CC1,267.09058,[M-H]-,15.0,test,CN1CCN(C(C(=O)O)c2cccc(Cl)c2)CC1 +508017,COc1c(C(=O)NC2CCNCC2)ccc(Cl)c1,269.10513,[M+H]+,20.0,test,COc1cc(Cl)ccc1C(=O)NC1CCNCC1 +508018,COc1c(C(=O)NC2CCNCC2)ccc(Cl)c1,269.10513,[M+H]+,20.0,test,COc1cc(Cl)ccc1C(=O)NC1CCNCC1 +508019,COc1c(C(=O)NC2CCNCC2)ccc(Cl)c1,269.10513,[M+H]+,60.0,test,COc1cc(Cl)ccc1C(=O)NC1CCNCC1 +508020,COc1c(C(=O)NC2CCNCC2)ccc(Cl)c1,269.10513,[M+H]+,30.0,test,COc1cc(Cl)ccc1C(=O)NC1CCNCC1 +508021,COc1c(C(=O)NC2CCNCC2)ccc(Cl)c1,269.10513,[M+H]+,20.0,test,COc1cc(Cl)ccc1C(=O)NC1CCNCC1 +508022,CN1CCN(C(C(=O)O)c2cc(Cl)ccc2)CC1,269.10513,[M+H]+,20.0,test,CN1CCN(C(C(=O)O)c2cccc(Cl)c2)CC1 +508023,CN1CCN(C(C(=O)O)c2cc(Cl)ccc2)CC1,269.10513,[M+H]+,20.0,test,CN1CCN(C(C(=O)O)c2cccc(Cl)c2)CC1 +508024,CN1CCN(C(C(=O)O)c2cc(Cl)ccc2)CC1,269.10513,[M+H]+,60.0,test,CN1CCN(C(C(=O)O)c2cccc(Cl)c2)CC1 +508025,CN1CCN(C(C(=O)O)c2cc(Cl)ccc2)CC1,269.10513,[M+H]+,30.0,test,CN1CCN(C(C(=O)O)c2cccc(Cl)c2)CC1 +508026,CN1CCN(C(C(=O)O)c2cc(Cl)ccc2)CC1,269.10513,[M+H]+,20.0,test,CN1CCN(C(C(=O)O)c2cccc(Cl)c2)CC1 +508027,O=C(NCCN1CCOCC1)c1ccc(Cl)cc1,269.10513,[M+H]+,20.0,test,O=C(NCCN1CCOCC1)c1ccc(Cl)cc1 +508028,O=C(NCCN1CCOCC1)c1ccc(Cl)cc1,269.10513,[M+H]+,20.0,test,O=C(NCCN1CCOCC1)c1ccc(Cl)cc1 +508029,O=C(NCCN1CCOCC1)c1ccc(Cl)cc1,269.10513,[M+H]+,60.0,test,O=C(NCCN1CCOCC1)c1ccc(Cl)cc1 +508030,O=C(NCCN1CCOCC1)c1ccc(Cl)cc1,269.10513,[M+H]+,30.0,test,O=C(NCCN1CCOCC1)c1ccc(Cl)cc1 +508031,O=C(NCCN1CCOCC1)c1ccc(Cl)cc1,269.10513,[M+H]+,20.0,test,O=C(NCCN1CCOCC1)c1ccc(Cl)cc1 +508032,O=C(NCCN1CCOCC1)c1ccc(Cl)cc1,269.10513,[M+H]+,60.0,test,O=C(NCCN1CCOCC1)c1ccc(Cl)cc1 +508033,O=C(NCCN1CCOCC1)c1ccc(Cl)cc1,269.10513,[M+H]+,30.0,test,O=C(NCCN1CCOCC1)c1ccc(Cl)cc1 +508034,O=C(NCCN1CCOCC1)c1ccc(Cl)cc1,269.10513,[M+H]+,20.0,test,O=C(NCCN1CCOCC1)c1ccc(Cl)cc1 +508035,O=C(NCCN1CCOCC1)c1ccc(Cl)cc1,269.10513,[M+H]+,20.0,test,O=C(NCCN1CCOCC1)c1ccc(Cl)cc1 +508036,O=C(NCCN1CCOCC1)c1ccc(Cl)cc1,269.10513,[M+H]+,20.0,test,O=C(NCCN1CCOCC1)c1ccc(Cl)cc1 +508037,O=C(NCCN1CCOCC1)c1ccc(Cl)cc1,269.10513,[M+H]+,60.0,test,O=C(NCCN1CCOCC1)c1ccc(Cl)cc1 +508038,O=C(NCCN1CCOCC1)c1ccc(Cl)cc1,269.10513,[M+H]+,30.0,test,O=C(NCCN1CCOCC1)c1ccc(Cl)cc1 +508039,O=C(NCCN1CCOCC1)c1ccc(Cl)cc1,269.10513,[M+H]+,20.0,test,O=C(NCCN1CCOCC1)c1ccc(Cl)cc1 +508040,O=C(NCCN1CCOCC1)c1ccc(Cl)cc1,269.10513,[M+H]+,60.0,test,O=C(NCCN1CCOCC1)c1ccc(Cl)cc1 +508041,O=C(NCCN1CCOCC1)c1ccc(Cl)cc1,269.10513,[M+H]+,30.0,test,O=C(NCCN1CCOCC1)c1ccc(Cl)cc1 +508042,O=C(NCCN1CCOCC1)c1ccc(Cl)cc1,269.10513,[M+H]+,20.0,test,O=C(NCCN1CCOCC1)c1ccc(Cl)cc1 +508043,Cc1nn(C)c2c1c(Cl)cc(N1CCC(O)CC1)n2,281.11636,[M+H]+,20.0,test,Cc1nn(C)c2nc(N3CCC(O)CC3)cc(Cl)c12 +508044,Cc1nn(C)c2c1c(Cl)cc(N1CCC(O)CC1)n2,281.11636,[M+H]+,20.0,test,Cc1nn(C)c2nc(N3CCC(O)CC3)cc(Cl)c12 +508045,Cc1nn(C)c2c1c(Cl)cc(N1CCC(O)CC1)n2,281.11636,[M+H]+,60.0,test,Cc1nn(C)c2nc(N3CCC(O)CC3)cc(Cl)c12 +508046,Cc1nn(C)c2c1c(Cl)cc(N1CCC(O)CC1)n2,281.11636,[M+H]+,20.0,test,Cc1nn(C)c2nc(N3CCC(O)CC3)cc(Cl)c12 +508047,Cc1nn(C)c2c1c(Cl)cc(N1CCC(O)CC1)n2,281.11636,[M+H]+,60.0,test,Cc1nn(C)c2nc(N3CCC(O)CC3)cc(Cl)c12 +508048,Cc1nn(C)c2c1c(Cl)cc(N1CCC(O)CC1)n2,281.11636,[M+H]+,20.0,test,Cc1nn(C)c2nc(N3CCC(O)CC3)cc(Cl)c12 +508049,CC(C)Cc1c(C(=O)NCCc2cnc[nH]2)nc(Cl)s1,313.08844,[M+H]+,20.0,test,CC(C)Cc1sc(Cl)nc1C(=O)NCCc1cnc[nH]1 +508050,CC(C)Cc1c(C(=O)NCCc2cnc[nH]2)nc(Cl)s1,313.08844,[M+H]+,20.0,test,CC(C)Cc1sc(Cl)nc1C(=O)NCCc1cnc[nH]1 +508051,CC(C)Cc1c(C(=O)NCCc2cnc[nH]2)nc(Cl)s1,313.08844,[M+H]+,60.0,test,CC(C)Cc1sc(Cl)nc1C(=O)NCCc1cnc[nH]1 +508052,CC(C)Cc1c(C(=O)NCCc2cnc[nH]2)nc(Cl)s1,313.08844,[M+H]+,30.0,test,CC(C)Cc1sc(Cl)nc1C(=O)NCCc1cnc[nH]1 +508053,CC(C)Cc1c(C(=O)NCCc2cnc[nH]2)nc(Cl)s1,313.08844,[M+H]+,20.0,test,CC(C)Cc1sc(Cl)nc1C(=O)NCCc1cnc[nH]1 +508054,CC(C)Cc1c(C(=O)NCCc2cnc[nH]2)nc(Cl)s1,313.08844,[M+H]+,60.0,test,CC(C)Cc1sc(Cl)nc1C(=O)NCCc1cnc[nH]1 +508055,CC(C)Cc1c(C(=O)NCCc2cnc[nH]2)nc(Cl)s1,313.08844,[M+H]+,20.0,test,CC(C)Cc1sc(Cl)nc1C(=O)NCCc1cnc[nH]1 +508056,COc1ccc(C)nc1NC(=O)N1CC[C@@H](OC(F)F)C1,302.13107,[M+H]+,20.0,test,COc1ccc(C)nc1NC(=O)N1CC[C@@H](OC(F)F)C1 +508057,COc1ccc(C)nc1NC(=O)N1CC[C@@H](OC(F)F)C1,302.13107,[M+H]+,20.0,test,COc1ccc(C)nc1NC(=O)N1CC[C@@H](OC(F)F)C1 +508058,COc1ccc(C)nc1NC(=O)N1CC[C@@H](OC(F)F)C1,302.13107,[M+H]+,60.0,test,COc1ccc(C)nc1NC(=O)N1CC[C@@H](OC(F)F)C1 +508059,COc1ccc(C)nc1NC(=O)N1CC[C@@H](OC(F)F)C1,302.13107,[M+H]+,30.0,test,COc1ccc(C)nc1NC(=O)N1CC[C@@H](OC(F)F)C1 +508060,COc1ccc(C)nc1NC(=O)N1CC[C@@H](OC(F)F)C1,302.13107,[M+H]+,20.0,test,COc1ccc(C)nc1NC(=O)N1CC[C@@H](OC(F)F)C1 +508061,COc1ccc(C)nc1NC(=O)N1CC[C@@H](OC(F)F)C1,302.13107,[M+H]+,60.0,test,COc1ccc(C)nc1NC(=O)N1CC[C@@H](OC(F)F)C1 +508062,COc1ccc(C)nc1NC(=O)N1CC[C@@H](OC(F)F)C1,302.13107,[M+H]+,30.0,test,COc1ccc(C)nc1NC(=O)N1CC[C@@H](OC(F)F)C1 +508063,COc1ccc(C)nc1NC(=O)N1CC[C@@H](OC(F)F)C1,302.13107,[M+H]+,20.0,test,COc1ccc(C)nc1NC(=O)N1CC[C@@H](OC(F)F)C1 +508064,Cc1csc(C(=O)NCC2(O)CCC(F)(F)CC2)c1,288.08753,[M-H]-,20.0,test,Cc1csc(C(=O)NCC2(O)CCC(F)(F)CC2)c1 +508065,Cc1csc(C(=O)NCC2(O)CCC(F)(F)CC2)c1,288.08753,[M-H]-,20.0,test,Cc1csc(C(=O)NCC2(O)CCC(F)(F)CC2)c1 +508066,Cc1csc(C(=O)NCC2(O)CCC(F)(F)CC2)c1,288.08753,[M-H]-,60.0,test,Cc1csc(C(=O)NCC2(O)CCC(F)(F)CC2)c1 +508067,Cc1csc(C(=O)NCC2(O)CCC(F)(F)CC2)c1,288.08753,[M-H]-,30.0,test,Cc1csc(C(=O)NCC2(O)CCC(F)(F)CC2)c1 +508068,Cc1csc(C(=O)NCC2(O)CCC(F)(F)CC2)c1,288.08753,[M-H]-,20.0,test,Cc1csc(C(=O)NCC2(O)CCC(F)(F)CC2)c1 +508069,Cc1csc(C(=O)NCC2(O)CCC(F)(F)CC2)c1,288.08753,[M-H]-,60.0,test,Cc1csc(C(=O)NCC2(O)CCC(F)(F)CC2)c1 +508070,Cc1csc(C(=O)NCC2(O)CCC(F)(F)CC2)c1,288.08753,[M-H]-,30.0,test,Cc1csc(C(=O)NCC2(O)CCC(F)(F)CC2)c1 +508071,Cc1csc(C(=O)NCC2(O)CCC(F)(F)CC2)c1,288.08753,[M-H]-,20.0,test,Cc1csc(C(=O)NCC2(O)CCC(F)(F)CC2)c1 +508072,Cc1csc(C(=O)NCC2(O)CCC(F)(F)CC2)c1,324.06421,[M+Cl]-,20.0,test,Cc1csc(C(=O)NCC2(O)CCC(F)(F)CC2)c1 +508073,Cc1csc(C(=O)NCC2(O)CCC(F)(F)CC2)c1,324.06421,[M+Cl]-,20.0,test,Cc1csc(C(=O)NCC2(O)CCC(F)(F)CC2)c1 +508074,Cc1csc(C(=O)NCC2(O)CCC(F)(F)CC2)c1,324.06421,[M+Cl]-,60.0,test,Cc1csc(C(=O)NCC2(O)CCC(F)(F)CC2)c1 +508075,Cc1csc(C(=O)NCC2(O)CCC(F)(F)CC2)c1,324.06421,[M+Cl]-,15.0,test,Cc1csc(C(=O)NCC2(O)CCC(F)(F)CC2)c1 +508076,Cc1csc(C(=O)NCC2(O)CCC(F)(F)CC2)c1,324.06421,[M+Cl]-,20.0,test,Cc1csc(C(=O)NCC2(O)CCC(F)(F)CC2)c1 +508077,Cc1csc(C(=O)NCC2(O)CCC(F)(F)CC2)c1,334.09301,[M+FA]-,20.0,test,Cc1csc(C(=O)NCC2(O)CCC(F)(F)CC2)c1 +508078,Cc1csc(C(=O)NCC2(O)CCC(F)(F)CC2)c1,334.09301,[M+FA]-,20.0,test,Cc1csc(C(=O)NCC2(O)CCC(F)(F)CC2)c1 +508079,Cc1csc(C(=O)NCC2(O)CCC(F)(F)CC2)c1,334.09301,[M+FA]-,60.0,test,Cc1csc(C(=O)NCC2(O)CCC(F)(F)CC2)c1 +508080,Cc1csc(C(=O)NCC2(O)CCC(F)(F)CC2)c1,334.09301,[M+FA]-,15.0,test,Cc1csc(C(=O)NCC2(O)CCC(F)(F)CC2)c1 +508081,Cc1csc(C(=O)NCC2(O)CCC(F)(F)CC2)c1,334.09301,[M+FA]-,20.0,test,Cc1csc(C(=O)NCC2(O)CCC(F)(F)CC2)c1 +508082,Cc1csc(C(=O)NCC2(O)CCC(F)(F)CC2)c1,272.09152,[M+H-H2O]+,20.0,test,Cc1csc(C(=O)NCC2(O)CCC(F)(F)CC2)c1 +508083,Cc1csc(C(=O)NCC2(O)CCC(F)(F)CC2)c1,272.09152,[M+H-H2O]+,20.0,test,Cc1csc(C(=O)NCC2(O)CCC(F)(F)CC2)c1 +508084,Cc1csc(C(=O)NCC2(O)CCC(F)(F)CC2)c1,272.09152,[M+H-H2O]+,60.0,test,Cc1csc(C(=O)NCC2(O)CCC(F)(F)CC2)c1 +508085,Cc1csc(C(=O)NCC2(O)CCC(F)(F)CC2)c1,272.09152,[M+H-H2O]+,30.0,test,Cc1csc(C(=O)NCC2(O)CCC(F)(F)CC2)c1 +508086,Cc1csc(C(=O)NCC2(O)CCC(F)(F)CC2)c1,272.09152,[M+H-H2O]+,20.0,test,Cc1csc(C(=O)NCC2(O)CCC(F)(F)CC2)c1 +508087,Cc1csc(C(=O)NCC2(O)CCC(F)(F)CC2)c1,290.10208,[M+H]+,20.0,test,Cc1csc(C(=O)NCC2(O)CCC(F)(F)CC2)c1 +508088,Cc1csc(C(=O)NCC2(O)CCC(F)(F)CC2)c1,290.10208,[M+H]+,20.0,test,Cc1csc(C(=O)NCC2(O)CCC(F)(F)CC2)c1 +508089,Cc1csc(C(=O)NCC2(O)CCC(F)(F)CC2)c1,290.10208,[M+H]+,60.0,test,Cc1csc(C(=O)NCC2(O)CCC(F)(F)CC2)c1 +508090,Cc1csc(C(=O)NCC2(O)CCC(F)(F)CC2)c1,290.10208,[M+H]+,15.0,test,Cc1csc(C(=O)NCC2(O)CCC(F)(F)CC2)c1 +508091,Cc1csc(C(=O)NCC2(O)CCC(F)(F)CC2)c1,290.10208,[M+H]+,20.0,test,Cc1csc(C(=O)NCC2(O)CCC(F)(F)CC2)c1 +508092,CCn1cc(S(=O)(=O)NC(CC(=O)O)c2cscc2)nc1C,342.05877,[M-H]-,20.0,test,CCn1cc(S(=O)(=O)NC(CC(=O)O)c2ccsc2)nc1C +508093,CCn1cc(S(=O)(=O)NC(CC(=O)O)c2cscc2)nc1C,342.05877,[M-H]-,20.0,test,CCn1cc(S(=O)(=O)NC(CC(=O)O)c2ccsc2)nc1C +508094,CCn1cc(S(=O)(=O)NC(CC(=O)O)c2cscc2)nc1C,342.05877,[M-H]-,60.0,test,CCn1cc(S(=O)(=O)NC(CC(=O)O)c2ccsc2)nc1C +508095,CCn1cc(S(=O)(=O)NC(CC(=O)O)c2cscc2)nc1C,342.05877,[M-H]-,30.0,test,CCn1cc(S(=O)(=O)NC(CC(=O)O)c2ccsc2)nc1C +508096,CCn1cc(S(=O)(=O)NC(CC(=O)O)c2cscc2)nc1C,342.05877,[M-H]-,20.0,test,CCn1cc(S(=O)(=O)NC(CC(=O)O)c2ccsc2)nc1C +508097,CCn1cc(S(=O)(=O)NC(CC(=O)O)c2cscc2)nc1C,344.07332,[M+H]+,20.0,test,CCn1cc(S(=O)(=O)NC(CC(=O)O)c2ccsc2)nc1C +508098,CCn1cc(S(=O)(=O)NC(CC(=O)O)c2cscc2)nc1C,344.07332,[M+H]+,20.0,test,CCn1cc(S(=O)(=O)NC(CC(=O)O)c2ccsc2)nc1C +508099,CCn1cc(S(=O)(=O)NC(CC(=O)O)c2cscc2)nc1C,344.07332,[M+H]+,60.0,test,CCn1cc(S(=O)(=O)NC(CC(=O)O)c2ccsc2)nc1C +508100,CCn1cc(S(=O)(=O)NC(CC(=O)O)c2cscc2)nc1C,344.07332,[M+H]+,15.0,test,CCn1cc(S(=O)(=O)NC(CC(=O)O)c2ccsc2)nc1C +508101,CCn1cc(S(=O)(=O)NC(CC(=O)O)c2cscc2)nc1C,344.07332,[M+H]+,20.0,test,CCn1cc(S(=O)(=O)NC(CC(=O)O)c2ccsc2)nc1C +508102,Cn1ccnc1S(=O)(=O)N1CC2CN(c3nccs3)CC2C1,340.08964,[M+H]+,20.0,test,Cn1ccnc1S(=O)(=O)N1CC2CN(c3nccs3)CC2C1 +508103,Cn1ccnc1S(=O)(=O)N1CC2CN(c3nccs3)CC2C1,340.08964,[M+H]+,20.0,test,Cn1ccnc1S(=O)(=O)N1CC2CN(c3nccs3)CC2C1 +508104,Cn1ccnc1S(=O)(=O)N1CC2CN(c3nccs3)CC2C1,340.08964,[M+H]+,45.0,test,Cn1ccnc1S(=O)(=O)N1CC2CN(c3nccs3)CC2C1 +508105,Cn1ccnc1S(=O)(=O)N1CC2CN(c3nccs3)CC2C1,340.08964,[M+H]+,60.0,test,Cn1ccnc1S(=O)(=O)N1CC2CN(c3nccs3)CC2C1 +508106,Cn1ccnc1S(=O)(=O)N1CC2CN(c3nccs3)CC2C1,340.08964,[M+H]+,20.0,test,Cn1ccnc1S(=O)(=O)N1CC2CN(c3nccs3)CC2C1 +508107,Cn1ccnc1S(=O)(=O)N1CC2CN(c3nccs3)CC2C1,340.08964,[M+H]+,60.0,test,Cn1ccnc1S(=O)(=O)N1CC2CN(c3nccs3)CC2C1 +508108,Cn1ccnc1S(=O)(=O)N1CC2CN(c3nccs3)CC2C1,340.08964,[M+H]+,20.0,test,Cn1ccnc1S(=O)(=O)N1CC2CN(c3nccs3)CC2C1 +508109,Cn1ccnc1S(=O)(=O)N1CC2CN(c3nccs3)CC2C1,340.08964,[M+H]+,45.0,test,Cn1ccnc1S(=O)(=O)N1CC2CN(c3nccs3)CC2C1 +508110,CCC(CC)(CNC(=O)c1nn2cccnc2n1)C(=O)O,290.12586,[M-H]-,20.0,test,CCC(CC)(CNC(=O)c1nc2ncccn2n1)C(=O)O +508111,CCC(CC)(CNC(=O)c1nn2cccnc2n1)C(=O)O,290.12586,[M-H]-,20.0,test,CCC(CC)(CNC(=O)c1nc2ncccn2n1)C(=O)O +508112,CCC(CC)(CNC(=O)c1nn2cccnc2n1)C(=O)O,290.12586,[M-H]-,60.0,test,CCC(CC)(CNC(=O)c1nc2ncccn2n1)C(=O)O +508113,CCC(CC)(CNC(=O)c1nn2cccnc2n1)C(=O)O,290.12586,[M-H]-,30.0,test,CCC(CC)(CNC(=O)c1nc2ncccn2n1)C(=O)O +508114,CCC(CC)(CNC(=O)c1nn2cccnc2n1)C(=O)O,290.12586,[M-H]-,20.0,test,CCC(CC)(CNC(=O)c1nc2ncccn2n1)C(=O)O +508115,CCC(CC)(CNC(=O)c1nn2cccnc2n1)C(=O)O,290.12586,[M-H]-,60.0,test,CCC(CC)(CNC(=O)c1nc2ncccn2n1)C(=O)O +508116,CCC(CC)(CNC(=O)c1nn2cccnc2n1)C(=O)O,290.12586,[M-H]-,30.0,test,CCC(CC)(CNC(=O)c1nc2ncccn2n1)C(=O)O +508117,CCC(CC)(CNC(=O)c1nn2cccnc2n1)C(=O)O,290.12586,[M-H]-,20.0,test,CCC(CC)(CNC(=O)c1nc2ncccn2n1)C(=O)O +508118,Cc1nn2cc(NC(=O)N3C[C@@H](O)C[C@H]3CO)ccc2n1,290.12586,[M-H]-,20.0,test,Cc1nc2ccc(NC(=O)N3C[C@@H](O)C[C@H]3CO)cn2n1 +508119,Cc1nn2cc(NC(=O)N3C[C@@H](O)C[C@H]3CO)ccc2n1,290.12586,[M-H]-,20.0,test,Cc1nc2ccc(NC(=O)N3C[C@@H](O)C[C@H]3CO)cn2n1 +508120,Cc1nn2cc(NC(=O)N3C[C@@H](O)C[C@H]3CO)ccc2n1,290.12586,[M-H]-,60.0,test,Cc1nc2ccc(NC(=O)N3C[C@@H](O)C[C@H]3CO)cn2n1 +508121,Cc1nn2cc(NC(=O)N3C[C@@H](O)C[C@H]3CO)ccc2n1,290.12586,[M-H]-,30.0,test,Cc1nc2ccc(NC(=O)N3C[C@@H](O)C[C@H]3CO)cn2n1 +508122,Cc1nn2cc(NC(=O)N3C[C@@H](O)C[C@H]3CO)ccc2n1,290.12586,[M-H]-,20.0,test,Cc1nc2ccc(NC(=O)N3C[C@@H](O)C[C@H]3CO)cn2n1 +508123,Cc1noc(C)c1NC(=O)Cn1nc2CCCCn2c1=O,290.12586,[M-H]-,20.0,test,Cc1noc(C)c1NC(=O)Cn1nc2n(c1=O)CCCC2 +508124,Cc1noc(C)c1NC(=O)Cn1nc2CCCCn2c1=O,290.12586,[M-H]-,20.0,test,Cc1noc(C)c1NC(=O)Cn1nc2n(c1=O)CCCC2 +508125,Cc1noc(C)c1NC(=O)Cn1nc2CCCCn2c1=O,290.12586,[M-H]-,60.0,test,Cc1noc(C)c1NC(=O)Cn1nc2n(c1=O)CCCC2 +508126,Cc1noc(C)c1NC(=O)Cn1nc2CCCCn2c1=O,290.12586,[M-H]-,30.0,test,Cc1noc(C)c1NC(=O)Cn1nc2n(c1=O)CCCC2 +508127,Cc1noc(C)c1NC(=O)Cn1nc2CCCCn2c1=O,290.12586,[M-H]-,20.0,test,Cc1noc(C)c1NC(=O)Cn1nc2n(c1=O)CCCC2 +508128,Cc1noc(C)c1NC(=O)Cn1nc2CCCCn2c1=O,326.10254,[M+Cl]-,20.0,test,Cc1noc(C)c1NC(=O)Cn1nc2n(c1=O)CCCC2 +508129,Cc1noc(C)c1NC(=O)Cn1nc2CCCCn2c1=O,326.10254,[M+Cl]-,60.0,test,Cc1noc(C)c1NC(=O)Cn1nc2n(c1=O)CCCC2 +508130,Cc1noc(C)c1NC(=O)Cn1nc2CCCCn2c1=O,326.10254,[M+Cl]-,15.0,test,Cc1noc(C)c1NC(=O)Cn1nc2n(c1=O)CCCC2 +508131,Cc1noc(C)c1NC(=O)Cn1nc2CCCCn2c1=O,326.10254,[M+Cl]-,20.0,test,Cc1noc(C)c1NC(=O)Cn1nc2n(c1=O)CCCC2 +508132,Cc1noc(C)c1NC(=O)Cn1nc2CCCCn2c1=O,336.13134,[M+FA]-,20.0,test,Cc1noc(C)c1NC(=O)Cn1nc2n(c1=O)CCCC2 +508133,Cc1noc(C)c1NC(=O)Cn1nc2CCCCn2c1=O,336.13134,[M+FA]-,20.0,test,Cc1noc(C)c1NC(=O)Cn1nc2n(c1=O)CCCC2 +508134,Cc1noc(C)c1NC(=O)Cn1nc2CCCCn2c1=O,336.13134,[M+FA]-,60.0,test,Cc1noc(C)c1NC(=O)Cn1nc2n(c1=O)CCCC2 +508135,Cc1noc(C)c1NC(=O)Cn1nc2CCCCn2c1=O,336.13134,[M+FA]-,15.0,test,Cc1noc(C)c1NC(=O)Cn1nc2n(c1=O)CCCC2 +508136,Cc1noc(C)c1NC(=O)Cn1nc2CCCCn2c1=O,336.13134,[M+FA]-,20.0,test,Cc1noc(C)c1NC(=O)Cn1nc2n(c1=O)CCCC2 +508137,Cc1nn2cc(NC(=O)N3C[C@@H](O)C[C@H]3CO)ccc2n1,292.14042,[M+H]+,20.0,test,Cc1nc2ccc(NC(=O)N3C[C@@H](O)C[C@H]3CO)cn2n1 +508138,Cc1nn2cc(NC(=O)N3C[C@@H](O)C[C@H]3CO)ccc2n1,292.14042,[M+H]+,20.0,test,Cc1nc2ccc(NC(=O)N3C[C@@H](O)C[C@H]3CO)cn2n1 +508139,Cc1nn2cc(NC(=O)N3C[C@@H](O)C[C@H]3CO)ccc2n1,292.14042,[M+H]+,60.0,test,Cc1nc2ccc(NC(=O)N3C[C@@H](O)C[C@H]3CO)cn2n1 +508140,Cc1nn2cc(NC(=O)N3C[C@@H](O)C[C@H]3CO)ccc2n1,292.14042,[M+H]+,30.0,test,Cc1nc2ccc(NC(=O)N3C[C@@H](O)C[C@H]3CO)cn2n1 +508141,Cc1nn2cc(NC(=O)N3C[C@@H](O)C[C@H]3CO)ccc2n1,292.14042,[M+H]+,20.0,test,Cc1nc2ccc(NC(=O)N3C[C@@H](O)C[C@H]3CO)cn2n1 +508142,Cc1nn2cc(NC(=O)N3C[C@@H](O)C[C@H]3CO)ccc2n1,292.14042,[M+H]+,60.0,test,Cc1nc2ccc(NC(=O)N3C[C@@H](O)C[C@H]3CO)cn2n1 +508143,Cc1nn2cc(NC(=O)N3C[C@@H](O)C[C@H]3CO)ccc2n1,292.14042,[M+H]+,30.0,test,Cc1nc2ccc(NC(=O)N3C[C@@H](O)C[C@H]3CO)cn2n1 +508144,Cc1nn2cc(NC(=O)N3C[C@@H](O)C[C@H]3CO)ccc2n1,292.14042,[M+H]+,20.0,test,Cc1nc2ccc(NC(=O)N3C[C@@H](O)C[C@H]3CO)cn2n1 +508145,CCC(CC)(CNC(=O)c1nn2cccnc2n1)C(=O)O,274.12986,[M+H-H2O]+,20.0,test,CCC(CC)(CNC(=O)c1nc2ncccn2n1)C(=O)O +508146,CCC(CC)(CNC(=O)c1nn2cccnc2n1)C(=O)O,274.12986,[M+H-H2O]+,20.0,test,CCC(CC)(CNC(=O)c1nc2ncccn2n1)C(=O)O +508147,CCC(CC)(CNC(=O)c1nn2cccnc2n1)C(=O)O,274.12986,[M+H-H2O]+,60.0,test,CCC(CC)(CNC(=O)c1nc2ncccn2n1)C(=O)O +508148,CCC(CC)(CNC(=O)c1nn2cccnc2n1)C(=O)O,274.12986,[M+H-H2O]+,30.0,test,CCC(CC)(CNC(=O)c1nc2ncccn2n1)C(=O)O +508149,CCC(CC)(CNC(=O)c1nn2cccnc2n1)C(=O)O,274.12986,[M+H-H2O]+,20.0,test,CCC(CC)(CNC(=O)c1nc2ncccn2n1)C(=O)O +508150,CCC(CC)(CNC(=O)c1nn2cccnc2n1)C(=O)O,292.14042,[M+H]+,20.0,test,CCC(CC)(CNC(=O)c1nc2ncccn2n1)C(=O)O +508151,CCC(CC)(CNC(=O)c1nn2cccnc2n1)C(=O)O,292.14042,[M+H]+,20.0,test,CCC(CC)(CNC(=O)c1nc2ncccn2n1)C(=O)O +508152,CCC(CC)(CNC(=O)c1nn2cccnc2n1)C(=O)O,292.14042,[M+H]+,60.0,test,CCC(CC)(CNC(=O)c1nc2ncccn2n1)C(=O)O +508153,CCC(CC)(CNC(=O)c1nn2cccnc2n1)C(=O)O,292.14042,[M+H]+,15.0,test,CCC(CC)(CNC(=O)c1nc2ncccn2n1)C(=O)O +508154,CCC(CC)(CNC(=O)c1nn2cccnc2n1)C(=O)O,292.14042,[M+H]+,20.0,test,CCC(CC)(CNC(=O)c1nc2ncccn2n1)C(=O)O +508155,Cc1noc(C)c1NC(=O)Cn1nc2CCCCn2c1=O,292.14042,[M+H]+,20.0,test,Cc1noc(C)c1NC(=O)Cn1nc2n(c1=O)CCCC2 +508156,Cc1noc(C)c1NC(=O)Cn1nc2CCCCn2c1=O,292.14042,[M+H]+,20.0,test,Cc1noc(C)c1NC(=O)Cn1nc2n(c1=O)CCCC2 +508157,Cc1noc(C)c1NC(=O)Cn1nc2CCCCn2c1=O,292.14042,[M+H]+,60.0,test,Cc1noc(C)c1NC(=O)Cn1nc2n(c1=O)CCCC2 +508158,Cc1noc(C)c1NC(=O)Cn1nc2CCCCn2c1=O,292.14042,[M+H]+,30.0,test,Cc1noc(C)c1NC(=O)Cn1nc2n(c1=O)CCCC2 +508159,Cc1noc(C)c1NC(=O)Cn1nc2CCCCn2c1=O,292.14042,[M+H]+,20.0,test,Cc1noc(C)c1NC(=O)Cn1nc2n(c1=O)CCCC2 +508160,Cn1nnnc1-c1cc(S(=O)(=O)N2CCC(CO)C2)ccc1,358.07461,[M+Cl]-,20.0,test,Cn1nnnc1-c1cccc(S(=O)(=O)N2CCC(CO)C2)c1 +508161,Cn1nnnc1-c1cc(S(=O)(=O)N2CCC(CO)C2)ccc1,358.07461,[M+Cl]-,20.0,test,Cn1nnnc1-c1cccc(S(=O)(=O)N2CCC(CO)C2)c1 +508162,Cn1nnnc1-c1cc(S(=O)(=O)N2CCC(CO)C2)ccc1,358.07461,[M+Cl]-,60.0,test,Cn1nnnc1-c1cccc(S(=O)(=O)N2CCC(CO)C2)c1 +508163,Cn1nnnc1-c1cc(S(=O)(=O)N2CCC(CO)C2)ccc1,358.07461,[M+Cl]-,15.0,test,Cn1nnnc1-c1cccc(S(=O)(=O)N2CCC(CO)C2)c1 +508164,Cn1nnnc1-c1cc(S(=O)(=O)N2CCC(CO)C2)ccc1,358.07461,[M+Cl]-,20.0,test,Cn1nnnc1-c1cccc(S(=O)(=O)N2CCC(CO)C2)c1 +508165,Cn1nnnc1-c1cc(S(=O)(=O)N2CCC(CO)C2)ccc1,368.10341,[M+FA]-,20.0,test,Cn1nnnc1-c1cccc(S(=O)(=O)N2CCC(CO)C2)c1 +508166,Cn1nnnc1-c1cc(S(=O)(=O)N2CCC(CO)C2)ccc1,368.10341,[M+FA]-,20.0,test,Cn1nnnc1-c1cccc(S(=O)(=O)N2CCC(CO)C2)c1 +508167,Cn1nnnc1-c1cc(S(=O)(=O)N2CCC(CO)C2)ccc1,368.10341,[M+FA]-,60.0,test,Cn1nnnc1-c1cccc(S(=O)(=O)N2CCC(CO)C2)c1 +508168,Cn1nnnc1-c1cc(S(=O)(=O)N2CCC(CO)C2)ccc1,368.10341,[M+FA]-,15.0,test,Cn1nnnc1-c1cccc(S(=O)(=O)N2CCC(CO)C2)c1 +508169,Cn1nnnc1-c1cc(S(=O)(=O)N2CCC(CO)C2)ccc1,368.10341,[M+FA]-,20.0,test,Cn1nnnc1-c1cccc(S(=O)(=O)N2CCC(CO)C2)c1 +508170,Cn1nnnc1-c1cc(S(=O)(=O)N2CCC(CO)C2)ccc1,368.10341,[M+FA]-,60.0,test,Cn1nnnc1-c1cccc(S(=O)(=O)N2CCC(CO)C2)c1 +508171,Cn1nnnc1-c1cc(S(=O)(=O)N2CCC(CO)C2)ccc1,368.10341,[M+FA]-,15.0,test,Cn1nnnc1-c1cccc(S(=O)(=O)N2CCC(CO)C2)c1 +508172,Cn1nnnc1-c1cc(S(=O)(=O)N2CCC(CO)C2)ccc1,368.10341,[M+FA]-,20.0,test,Cn1nnnc1-c1cccc(S(=O)(=O)N2CCC(CO)C2)c1 +508173,Cn1nnnc1-c1cc(S(=O)(=O)N2CCC(CO)C2)ccc1,324.11249,[M+H]+,20.0,test,Cn1nnnc1-c1cccc(S(=O)(=O)N2CCC(CO)C2)c1 +508174,Cn1nnnc1-c1cc(S(=O)(=O)N2CCC(CO)C2)ccc1,324.11249,[M+H]+,20.0,test,Cn1nnnc1-c1cccc(S(=O)(=O)N2CCC(CO)C2)c1 +508175,Cn1nnnc1-c1cc(S(=O)(=O)N2CCC(CO)C2)ccc1,324.11249,[M+H]+,60.0,test,Cn1nnnc1-c1cccc(S(=O)(=O)N2CCC(CO)C2)c1 +508176,Cn1nnnc1-c1cc(S(=O)(=O)N2CCC(CO)C2)ccc1,324.11249,[M+H]+,30.0,test,Cn1nnnc1-c1cccc(S(=O)(=O)N2CCC(CO)C2)c1 +508177,Cn1nnnc1-c1cc(S(=O)(=O)N2CCC(CO)C2)ccc1,324.11249,[M+H]+,20.0,test,Cn1nnnc1-c1cccc(S(=O)(=O)N2CCC(CO)C2)c1 +508178,CCOc1cc2c(C)nc(NC(N)=NS(C)(=O)=O)nc2cc1,324.11249,[M+H]+,20.0,test,CCOc1ccc2nc(NC(N)=NS(C)(=O)=O)nc(C)c2c1 +508179,CCOc1cc2c(C)nc(NC(N)=NS(C)(=O)=O)nc2cc1,324.11249,[M+H]+,20.0,test,CCOc1ccc2nc(NC(N)=NS(C)(=O)=O)nc(C)c2c1 +508180,CCOc1cc2c(C)nc(NC(N)=NS(C)(=O)=O)nc2cc1,324.11249,[M+H]+,60.0,test,CCOc1ccc2nc(NC(N)=NS(C)(=O)=O)nc(C)c2c1 +508181,CCOc1cc2c(C)nc(NC(N)=NS(C)(=O)=O)nc2cc1,324.11249,[M+H]+,15.0,test,CCOc1ccc2nc(NC(N)=NS(C)(=O)=O)nc(C)c2c1 +508182,CCOc1cc2c(C)nc(NC(N)=NS(C)(=O)=O)nc2cc1,324.11249,[M+H]+,20.0,test,CCOc1ccc2nc(NC(N)=NS(C)(=O)=O)nc(C)c2c1 +508183,CCOc1ccc2nc(NC(N)=NS(C)(=O)=O)nc(C)c2c1,324.11249,[M+H]+,20.0,test,CCOc1ccc2nc(NC(N)=NS(C)(=O)=O)nc(C)c2c1 +508184,CCOc1ccc2nc(NC(N)=NS(C)(=O)=O)nc(C)c2c1,324.11249,[M+H]+,20.0,test,CCOc1ccc2nc(NC(N)=NS(C)(=O)=O)nc(C)c2c1 +508185,CCOc1ccc2nc(NC(N)=NS(C)(=O)=O)nc(C)c2c1,324.11249,[M+H]+,60.0,test,CCOc1ccc2nc(NC(N)=NS(C)(=O)=O)nc(C)c2c1 +508186,CCOc1ccc2nc(NC(N)=NS(C)(=O)=O)nc(C)c2c1,324.11249,[M+H]+,30.0,test,CCOc1ccc2nc(NC(N)=NS(C)(=O)=O)nc(C)c2c1 +508187,CCOc1ccc2nc(NC(N)=NS(C)(=O)=O)nc(C)c2c1,324.11249,[M+H]+,20.0,test,CCOc1ccc2nc(NC(N)=NS(C)(=O)=O)nc(C)c2c1 +508188,C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O,434.04458,[M-H]-,20.0,test,C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O +508189,C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O,434.04458,[M-H]-,20.0,test,C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O +508190,C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O,434.04458,[M-H]-,60.0,test,C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O +508191,C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O,434.04458,[M-H]-,30.0,test,C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O +508192,C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O,434.04458,[M-H]-,20.0,test,C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O +508193,C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O,436.05913,[M+H]+,45.0,test,C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O +508194,C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O,436.05913,[M+H]+,45.0,test,C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O +508195,C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O,436.05913,[M+H]+,20.0,test,C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O +508196,C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O,436.05913,[M+H]+,60.0,test,C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O +508197,C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O,436.05913,[M+H]+,45.0,test,C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O +508198,C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O,434.04458,[M-H]-,20.0,test,C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O +508199,C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O,434.04458,[M-H]-,20.0,test,C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O +508200,C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O,434.04458,[M-H]-,60.0,test,C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O +508201,C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O,434.04458,[M-H]-,30.0,test,C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O +508202,C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O,434.04458,[M-H]-,20.0,test,C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O +508203,C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O,434.04458,[M-H]-,60.0,test,C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O +508204,C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O,434.04458,[M-H]-,30.0,test,C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O +508205,C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O,434.04458,[M-H]-,20.0,test,C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O +508206,C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O,436.05913,[M+H]+,20.0,test,C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O +508207,C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O,436.05913,[M+H]+,20.0,test,C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O +508208,C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O,436.05913,[M+H]+,30.0,test,C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O +508209,C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O,436.05913,[M+H]+,60.0,test,C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O +508210,C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O,436.05913,[M+H]+,15.0,test,C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O +508211,C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O,436.05913,[M+H]+,20.0,test,C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O +508212,C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O,436.05913,[M+H]+,60.0,test,C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O +508213,C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O,436.05913,[M+H]+,20.0,test,C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O +508214,O=S(=O)(c1ccccc1)C1CCN(S(=O)(=O)C2CC2)C1,316.06718,[M+H]+,20.0,test,O=S(=O)(c1ccccc1)C1CCN(S(=O)(=O)C2CC2)C1 +508215,O=S(=O)(c1ccccc1)C1CCN(S(=O)(=O)C2CC2)C1,316.06718,[M+H]+,20.0,test,O=S(=O)(c1ccccc1)C1CCN(S(=O)(=O)C2CC2)C1 +508216,O=S(=O)(c1ccccc1)C1CCN(S(=O)(=O)C2CC2)C1,316.06718,[M+H]+,60.0,test,O=S(=O)(c1ccccc1)C1CCN(S(=O)(=O)C2CC2)C1 +508217,O=S(=O)(c1ccccc1)C1CCN(S(=O)(=O)C2CC2)C1,316.06718,[M+H]+,30.0,test,O=S(=O)(c1ccccc1)C1CCN(S(=O)(=O)C2CC2)C1 +508218,O=S(=O)(c1ccccc1)C1CCN(S(=O)(=O)C2CC2)C1,316.06718,[M+H]+,20.0,test,O=S(=O)(c1ccccc1)C1CCN(S(=O)(=O)C2CC2)C1 +508219,N[C@@H]1c2ccccc2CC12CCNCC2,203.15427,[M+H]+,20.0,test,N[C@@H]1c2ccccc2CC12CCNCC2 +508220,N[C@@H]1c2ccccc2CC12CCNCC2,203.15427,[M+H]+,20.0,test,N[C@@H]1c2ccccc2CC12CCNCC2 +508221,N[C@@H]1c2ccccc2CC12CCNCC2,203.15427,[M+H]+,60.0,test,N[C@@H]1c2ccccc2CC12CCNCC2 +508222,N[C@@H]1c2ccccc2CC12CCNCC2,203.15427,[M+H]+,15.0,test,N[C@@H]1c2ccccc2CC12CCNCC2 +508223,N[C@@H]1c2ccccc2CC12CCNCC2,203.15427,[M+H]+,20.0,test,N[C@@H]1c2ccccc2CC12CCNCC2 +508224,c1ccc(CN2CC3(CCCN3)C2)cc1,203.15427,[M+H]+,20.0,test,c1ccc(CN2CC3(CCCN3)C2)cc1 +508225,c1ccc(CN2CC3(CCCN3)C2)cc1,203.15427,[M+H]+,20.0,test,c1ccc(CN2CC3(CCCN3)C2)cc1 +508226,c1ccc(CN2CC3(CCCN3)C2)cc1,203.15427,[M+H]+,60.0,test,c1ccc(CN2CC3(CCCN3)C2)cc1 +508227,c1ccc(CN2CC3(CCCN3)C2)cc1,203.15427,[M+H]+,30.0,test,c1ccc(CN2CC3(CCCN3)C2)cc1 +508228,c1ccc(CN2CC3(CCCN3)C2)cc1,203.15427,[M+H]+,20.0,test,c1ccc(CN2CC3(CCCN3)C2)cc1 +508229,COc1c(C(N)=O)cc(S(=O)(=O)NC(C)(C)CC(=O)O)cc1,329.08128,[M-H]-,20.0,test,COc1ccc(S(=O)(=O)NC(C)(C)CC(=O)O)cc1C(N)=O +508230,COc1c(C(N)=O)cc(S(=O)(=O)NC(C)(C)CC(=O)O)cc1,329.08128,[M-H]-,20.0,test,COc1ccc(S(=O)(=O)NC(C)(C)CC(=O)O)cc1C(N)=O +508231,COc1c(C(N)=O)cc(S(=O)(=O)NC(C)(C)CC(=O)O)cc1,329.08128,[M-H]-,60.0,test,COc1ccc(S(=O)(=O)NC(C)(C)CC(=O)O)cc1C(N)=O +508232,COc1c(C(N)=O)cc(S(=O)(=O)NC(C)(C)CC(=O)O)cc1,329.08128,[M-H]-,30.0,test,COc1ccc(S(=O)(=O)NC(C)(C)CC(=O)O)cc1C(N)=O +508233,COc1c(C(N)=O)cc(S(=O)(=O)NC(C)(C)CC(=O)O)cc1,329.08128,[M-H]-,20.0,test,COc1ccc(S(=O)(=O)NC(C)(C)CC(=O)O)cc1C(N)=O +508234,COc1c(C(N)=O)cc(S(=O)(=O)NC(C)(C)CC(=O)O)cc1,329.08128,[M-H]-,60.0,test,COc1ccc(S(=O)(=O)NC(C)(C)CC(=O)O)cc1C(N)=O +508235,COc1c(C(N)=O)cc(S(=O)(=O)NC(C)(C)CC(=O)O)cc1,329.08128,[M-H]-,30.0,test,COc1ccc(S(=O)(=O)NC(C)(C)CC(=O)O)cc1C(N)=O +508236,COc1c(C(N)=O)cc(S(=O)(=O)NC(C)(C)CC(=O)O)cc1,329.08128,[M-H]-,20.0,test,COc1ccc(S(=O)(=O)NC(C)(C)CC(=O)O)cc1C(N)=O +508237,COc1cc(S(=O)(=O)NCC2(C(=O)O)CCOCC2)cnc1,329.08128,[M-H]-,20.0,test,COc1cncc(S(=O)(=O)NCC2(C(=O)O)CCOCC2)c1 +508238,COc1cc(S(=O)(=O)NCC2(C(=O)O)CCOCC2)cnc1,329.08128,[M-H]-,20.0,test,COc1cncc(S(=O)(=O)NCC2(C(=O)O)CCOCC2)c1 +508239,COc1cc(S(=O)(=O)NCC2(C(=O)O)CCOCC2)cnc1,329.08128,[M-H]-,60.0,test,COc1cncc(S(=O)(=O)NCC2(C(=O)O)CCOCC2)c1 +508240,COc1cc(S(=O)(=O)NCC2(C(=O)O)CCOCC2)cnc1,329.08128,[M-H]-,30.0,test,COc1cncc(S(=O)(=O)NCC2(C(=O)O)CCOCC2)c1 +508241,COc1cc(S(=O)(=O)NCC2(C(=O)O)CCOCC2)cnc1,329.08128,[M-H]-,20.0,test,COc1cncc(S(=O)(=O)NCC2(C(=O)O)CCOCC2)c1 +508242,COc1cc(S(=O)(=O)NCC2(C(=O)O)CCOCC2)cnc1,329.08128,[M-H]-,60.0,test,COc1cncc(S(=O)(=O)NCC2(C(=O)O)CCOCC2)c1 +508243,COc1cc(S(=O)(=O)NCC2(C(=O)O)CCOCC2)cnc1,329.08128,[M-H]-,30.0,test,COc1cncc(S(=O)(=O)NCC2(C(=O)O)CCOCC2)c1 +508244,COc1cc(S(=O)(=O)NCC2(C(=O)O)CCOCC2)cnc1,329.08128,[M-H]-,20.0,test,COc1cncc(S(=O)(=O)NCC2(C(=O)O)CCOCC2)c1 +508245,COC(C)(C(=O)O)C(=O)NCc1ccccc1NS(C)(=O)=O,329.08128,[M-H]-,20.0,test,COC(C)(C(=O)O)C(=O)NCc1ccccc1NS(C)(=O)=O +508246,COC(C)(C(=O)O)C(=O)NCc1ccccc1NS(C)(=O)=O,329.08128,[M-H]-,20.0,test,COC(C)(C(=O)O)C(=O)NCc1ccccc1NS(C)(=O)=O +508247,COC(C)(C(=O)O)C(=O)NCc1ccccc1NS(C)(=O)=O,329.08128,[M-H]-,60.0,test,COC(C)(C(=O)O)C(=O)NCc1ccccc1NS(C)(=O)=O +508248,COC(C)(C(=O)O)C(=O)NCc1ccccc1NS(C)(=O)=O,329.08128,[M-H]-,15.0,test,COC(C)(C(=O)O)C(=O)NCc1ccccc1NS(C)(=O)=O +508249,COC(C)(C(=O)O)C(=O)NCc1ccccc1NS(C)(=O)=O,329.08128,[M-H]-,20.0,test,COC(C)(C(=O)O)C(=O)NCc1ccccc1NS(C)(=O)=O +508250,COc1cc(S(=O)(=O)NCC2(C(=O)O)CCOCC2)cnc1,331.09583,[M+H]+,20.0,test,COc1cncc(S(=O)(=O)NCC2(C(=O)O)CCOCC2)c1 +508251,COc1cc(S(=O)(=O)NCC2(C(=O)O)CCOCC2)cnc1,331.09583,[M+H]+,20.0,test,COc1cncc(S(=O)(=O)NCC2(C(=O)O)CCOCC2)c1 +508252,COc1cc(S(=O)(=O)NCC2(C(=O)O)CCOCC2)cnc1,331.09583,[M+H]+,60.0,test,COc1cncc(S(=O)(=O)NCC2(C(=O)O)CCOCC2)c1 +508253,COc1cc(S(=O)(=O)NCC2(C(=O)O)CCOCC2)cnc1,331.09583,[M+H]+,30.0,test,COc1cncc(S(=O)(=O)NCC2(C(=O)O)CCOCC2)c1 +508254,COc1cc(S(=O)(=O)NCC2(C(=O)O)CCOCC2)cnc1,331.09583,[M+H]+,20.0,test,COc1cncc(S(=O)(=O)NCC2(C(=O)O)CCOCC2)c1 +508255,COc1cc(S(=O)(=O)NCC2(C(=O)O)CCOCC2)cnc1,331.09583,[M+H]+,60.0,test,COc1cncc(S(=O)(=O)NCC2(C(=O)O)CCOCC2)c1 +508256,COc1cc(S(=O)(=O)NCC2(C(=O)O)CCOCC2)cnc1,331.09583,[M+H]+,30.0,test,COc1cncc(S(=O)(=O)NCC2(C(=O)O)CCOCC2)c1 +508257,COc1cc(S(=O)(=O)NCC2(C(=O)O)CCOCC2)cnc1,331.09583,[M+H]+,20.0,test,COc1cncc(S(=O)(=O)NCC2(C(=O)O)CCOCC2)c1 +508258,COC(C)(C(=O)O)C(=O)NCc1ccccc1NS(C)(=O)=O,331.09583,[M+H]+,20.0,test,COC(C)(C(=O)O)C(=O)NCc1ccccc1NS(C)(=O)=O +508259,COC(C)(C(=O)O)C(=O)NCc1ccccc1NS(C)(=O)=O,331.09583,[M+H]+,20.0,test,COC(C)(C(=O)O)C(=O)NCc1ccccc1NS(C)(=O)=O +508260,COC(C)(C(=O)O)C(=O)NCc1ccccc1NS(C)(=O)=O,331.09583,[M+H]+,60.0,test,COC(C)(C(=O)O)C(=O)NCc1ccccc1NS(C)(=O)=O +508261,COC(C)(C(=O)O)C(=O)NCc1ccccc1NS(C)(=O)=O,331.09583,[M+H]+,15.0,test,COC(C)(C(=O)O)C(=O)NCc1ccccc1NS(C)(=O)=O +508262,COC(C)(C(=O)O)C(=O)NCc1ccccc1NS(C)(=O)=O,331.09583,[M+H]+,20.0,test,COC(C)(C(=O)O)C(=O)NCc1ccccc1NS(C)(=O)=O +508263,COC(C)(C(=O)O)C(=O)NCc1ccccc1NS(C)(=O)=O,331.09583,[M+H]+,60.0,test,COC(C)(C(=O)O)C(=O)NCc1ccccc1NS(C)(=O)=O +508264,COC(C)(C(=O)O)C(=O)NCc1ccccc1NS(C)(=O)=O,331.09583,[M+H]+,15.0,test,COC(C)(C(=O)O)C(=O)NCc1ccccc1NS(C)(=O)=O +508265,COC(C)(C(=O)O)C(=O)NCc1ccccc1NS(C)(=O)=O,331.09583,[M+H]+,20.0,test,COC(C)(C(=O)O)C(=O)NCc1ccccc1NS(C)(=O)=O +508266,COc1c(C(N)=O)cc(S(=O)(=O)NC(C)(C)CC(=O)O)cc1,331.09583,[M+H]+,20.0,test,COc1ccc(S(=O)(=O)NC(C)(C)CC(=O)O)cc1C(N)=O +508267,COc1c(C(N)=O)cc(S(=O)(=O)NC(C)(C)CC(=O)O)cc1,331.09583,[M+H]+,20.0,test,COc1ccc(S(=O)(=O)NC(C)(C)CC(=O)O)cc1C(N)=O +508268,COc1c(C(N)=O)cc(S(=O)(=O)NC(C)(C)CC(=O)O)cc1,331.09583,[M+H]+,60.0,test,COc1ccc(S(=O)(=O)NC(C)(C)CC(=O)O)cc1C(N)=O +508269,COc1c(C(N)=O)cc(S(=O)(=O)NC(C)(C)CC(=O)O)cc1,331.09583,[M+H]+,15.0,test,COc1ccc(S(=O)(=O)NC(C)(C)CC(=O)O)cc1C(N)=O +508270,COc1c(C(N)=O)cc(S(=O)(=O)NC(C)(C)CC(=O)O)cc1,331.09583,[M+H]+,20.0,test,COc1ccc(S(=O)(=O)NC(C)(C)CC(=O)O)cc1C(N)=O +508271,Cc1cc(=O)c(OCC(=O)N2CCN(S(C)(=O)=O)CC2)co1,331.09583,[M+H]+,15.0,test,Cc1cc(=O)c(OCC(=O)N2CCN(S(C)(=O)=O)CC2)co1 +508272,Cc1cc(=O)c(OCC(=O)N2CCN(S(C)(=O)=O)CC2)co1,331.09583,[M+H]+,15.0,test,Cc1cc(=O)c(OCC(=O)N2CCN(S(C)(=O)=O)CC2)co1 +508273,Cc1cc(=O)c(OCC(=O)N2CCN(S(C)(=O)=O)CC2)co1,331.09583,[M+H]+,20.0,test,Cc1cc(=O)c(OCC(=O)N2CCN(S(C)(=O)=O)CC2)co1 +508274,Cc1cc(=O)c(OCC(=O)N2CCN(S(C)(=O)=O)CC2)co1,331.09583,[M+H]+,60.0,test,Cc1cc(=O)c(OCC(=O)N2CCN(S(C)(=O)=O)CC2)co1 +508275,Cc1cc(=O)c(OCC(=O)N2CCN(S(C)(=O)=O)CC2)co1,331.09583,[M+H]+,15.0,test,Cc1cc(=O)c(OCC(=O)N2CCN(S(C)(=O)=O)CC2)co1 +508276,N#Cc1ncc(N2CCC(CCN)CC2)cc1,231.16042,[M+H]+,20.0,test,N#Cc1ccc(N2CCC(CCN)CC2)cn1 +508277,N#Cc1ncc(N2CCC(CCN)CC2)cc1,231.16042,[M+H]+,20.0,test,N#Cc1ccc(N2CCC(CCN)CC2)cn1 +508278,N#Cc1ncc(N2CCC(CCN)CC2)cc1,231.16042,[M+H]+,30.0,test,N#Cc1ccc(N2CCC(CCN)CC2)cn1 +508279,N#Cc1ncc(N2CCC(CCN)CC2)cc1,231.16042,[M+H]+,60.0,test,N#Cc1ccc(N2CCC(CCN)CC2)cn1 +508280,N#Cc1ncc(N2CCC(CCN)CC2)cc1,231.16042,[M+H]+,15.0,test,N#Cc1ccc(N2CCC(CCN)CC2)cn1 +508281,N#Cc1ncc(N2CCC(CCN)CC2)cc1,231.16042,[M+H]+,20.0,test,N#Cc1ccc(N2CCC(CCN)CC2)cn1 +508282,N#Cc1ncc(N2CCC(CCN)CC2)cc1,231.16042,[M+H]+,60.0,test,N#Cc1ccc(N2CCC(CCN)CC2)cn1 +508283,N#Cc1ncc(N2CCC(CCN)CC2)cc1,231.16042,[M+H]+,20.0,test,N#Cc1ccc(N2CCC(CCN)CC2)cn1 +508284,Cc1c(C(=O)NCCCn2ccnc2C)sc(S(N)(=O)=O)c1,341.07476,[M-H]-,20.0,test,Cc1cc(S(N)(=O)=O)sc1C(=O)NCCCn1ccnc1C +508285,Cc1c(C(=O)NCCCn2ccnc2C)sc(S(N)(=O)=O)c1,341.07476,[M-H]-,20.0,test,Cc1cc(S(N)(=O)=O)sc1C(=O)NCCCn1ccnc1C +508286,Cc1c(C(=O)NCCCn2ccnc2C)sc(S(N)(=O)=O)c1,341.07476,[M-H]-,60.0,test,Cc1cc(S(N)(=O)=O)sc1C(=O)NCCCn1ccnc1C +508287,Cc1c(C(=O)NCCCn2ccnc2C)sc(S(N)(=O)=O)c1,341.07476,[M-H]-,30.0,test,Cc1cc(S(N)(=O)=O)sc1C(=O)NCCCn1ccnc1C +508288,Cc1c(C(=O)NCCCn2ccnc2C)sc(S(N)(=O)=O)c1,341.07476,[M-H]-,20.0,test,Cc1cc(S(N)(=O)=O)sc1C(=O)NCCCn1ccnc1C +508289,Cc1c(C(=O)NCCCn2ccnc2C)sc(S(N)(=O)=O)c1,341.07476,[M-H]-,60.0,test,Cc1cc(S(N)(=O)=O)sc1C(=O)NCCCn1ccnc1C +508290,Cc1c(C(=O)NCCCn2ccnc2C)sc(S(N)(=O)=O)c1,341.07476,[M-H]-,30.0,test,Cc1cc(S(N)(=O)=O)sc1C(=O)NCCCn1ccnc1C +508291,Cc1c(C(=O)NCCCn2ccnc2C)sc(S(N)(=O)=O)c1,341.07476,[M-H]-,20.0,test,Cc1cc(S(N)(=O)=O)sc1C(=O)NCCCn1ccnc1C +508292,Cc1c(C(=O)NCCCn2ccnc2C)sc(S(N)(=O)=O)c1,377.05143,[M+Cl]-,20.0,test,Cc1cc(S(N)(=O)=O)sc1C(=O)NCCCn1ccnc1C +508293,Cc1c(C(=O)NCCCn2ccnc2C)sc(S(N)(=O)=O)c1,377.05143,[M+Cl]-,20.0,test,Cc1cc(S(N)(=O)=O)sc1C(=O)NCCCn1ccnc1C +508294,Cc1c(C(=O)NCCCn2ccnc2C)sc(S(N)(=O)=O)c1,377.05143,[M+Cl]-,60.0,test,Cc1cc(S(N)(=O)=O)sc1C(=O)NCCCn1ccnc1C +508295,Cc1c(C(=O)NCCCn2ccnc2C)sc(S(N)(=O)=O)c1,377.05143,[M+Cl]-,15.0,test,Cc1cc(S(N)(=O)=O)sc1C(=O)NCCCn1ccnc1C +508296,Cc1c(C(=O)NCCCn2ccnc2C)sc(S(N)(=O)=O)c1,377.05143,[M+Cl]-,20.0,test,Cc1cc(S(N)(=O)=O)sc1C(=O)NCCCn1ccnc1C +508297,Cc1c(C(=O)NCCCn2ccnc2C)sc(S(N)(=O)=O)c1,387.08023,[M+FA]-,20.0,test,Cc1cc(S(N)(=O)=O)sc1C(=O)NCCCn1ccnc1C +508298,Cc1c(C(=O)NCCCn2ccnc2C)sc(S(N)(=O)=O)c1,387.08023,[M+FA]-,20.0,test,Cc1cc(S(N)(=O)=O)sc1C(=O)NCCCn1ccnc1C +508299,Cc1c(C(=O)NCCCn2ccnc2C)sc(S(N)(=O)=O)c1,387.08023,[M+FA]-,60.0,test,Cc1cc(S(N)(=O)=O)sc1C(=O)NCCCn1ccnc1C +508300,Cc1c(C(=O)NCCCn2ccnc2C)sc(S(N)(=O)=O)c1,387.08023,[M+FA]-,15.0,test,Cc1cc(S(N)(=O)=O)sc1C(=O)NCCCn1ccnc1C +508301,Cc1c(C(=O)NCCCn2ccnc2C)sc(S(N)(=O)=O)c1,387.08023,[M+FA]-,20.0,test,Cc1cc(S(N)(=O)=O)sc1C(=O)NCCCn1ccnc1C +508302,Cc1c(C(=O)NCCCn2ccnc2C)sc(S(N)(=O)=O)c1,343.08931,[M+H]+,20.0,test,Cc1cc(S(N)(=O)=O)sc1C(=O)NCCCn1ccnc1C +508303,Cc1c(C(=O)NCCCn2ccnc2C)sc(S(N)(=O)=O)c1,343.08931,[M+H]+,20.0,test,Cc1cc(S(N)(=O)=O)sc1C(=O)NCCCn1ccnc1C +508304,Cc1c(C(=O)NCCCn2ccnc2C)sc(S(N)(=O)=O)c1,343.08931,[M+H]+,60.0,test,Cc1cc(S(N)(=O)=O)sc1C(=O)NCCCn1ccnc1C +508305,Cc1c(C(=O)NCCCn2ccnc2C)sc(S(N)(=O)=O)c1,343.08931,[M+H]+,30.0,test,Cc1cc(S(N)(=O)=O)sc1C(=O)NCCCn1ccnc1C +508306,Cc1c(C(=O)NCCCn2ccnc2C)sc(S(N)(=O)=O)c1,343.08931,[M+H]+,20.0,test,Cc1cc(S(N)(=O)=O)sc1C(=O)NCCCn1ccnc1C +508307,Cc1c(C(=O)NCCCn2ccnc2C)sc(S(N)(=O)=O)c1,343.08931,[M+H]+,60.0,test,Cc1cc(S(N)(=O)=O)sc1C(=O)NCCCn1ccnc1C +508308,Cc1c(C(=O)NCCCn2ccnc2C)sc(S(N)(=O)=O)c1,343.08931,[M+H]+,30.0,test,Cc1cc(S(N)(=O)=O)sc1C(=O)NCCCn1ccnc1C +508309,Cc1c(C(=O)NCCCn2ccnc2C)sc(S(N)(=O)=O)c1,343.08931,[M+H]+,20.0,test,Cc1cc(S(N)(=O)=O)sc1C(=O)NCCCn1ccnc1C +508310,COc1cc(OC2OC(CO)C(O)C(O)C2O)cc(O)c1,347.09837,[M+FA]-,20.0,test,COc1cc(O)cc(OC2OC(CO)C(O)C(O)C2O)c1 +508311,COc1cc(OC2OC(CO)C(O)C(O)C2O)cc(O)c1,347.09837,[M+FA]-,20.0,test,COc1cc(O)cc(OC2OC(CO)C(O)C(O)C2O)c1 +508312,COc1cc(OC2OC(CO)C(O)C(O)C2O)cc(O)c1,347.09837,[M+FA]-,60.0,test,COc1cc(O)cc(OC2OC(CO)C(O)C(O)C2O)c1 +508313,COc1cc(OC2OC(CO)C(O)C(O)C2O)cc(O)c1,347.09837,[M+FA]-,15.0,test,COc1cc(O)cc(OC2OC(CO)C(O)C(O)C2O)c1 +508314,COc1cc(OC2OC(CO)C(O)C(O)C2O)cc(O)c1,347.09837,[M+FA]-,20.0,test,COc1cc(O)cc(OC2OC(CO)C(O)C(O)C2O)c1 +508315,C=C(C(=O)O)C(CCCCCCOC(=O)C(=O)O)C(=O)O,301.09289,[M-H]-,20.0,test,C=C(C(=O)O)C(CCCCCCOC(=O)C(=O)O)C(=O)O +508316,C=C(C(=O)O)C(CCCCCCOC(=O)C(=O)O)C(=O)O,301.09289,[M-H]-,20.0,test,C=C(C(=O)O)C(CCCCCCOC(=O)C(=O)O)C(=O)O +508317,C=C(C(=O)O)C(CCCCCCOC(=O)C(=O)O)C(=O)O,301.09289,[M-H]-,60.0,test,C=C(C(=O)O)C(CCCCCCOC(=O)C(=O)O)C(=O)O +508318,C=C(C(=O)O)C(CCCCCCOC(=O)C(=O)O)C(=O)O,301.09289,[M-H]-,15.0,test,C=C(C(=O)O)C(CCCCCCOC(=O)C(=O)O)C(=O)O +508319,C=C(C(=O)O)C(CCCCCCOC(=O)C(=O)O)C(=O)O,301.09289,[M-H]-,20.0,test,C=C(C(=O)O)C(CCCCCCOC(=O)C(=O)O)C(=O)O +508320,COc1cc(S(=O)(=O)NC2CCCNC2)c(OC)cc1Br,379.03217,[M+H]+,30.0,test,COc1cc(S(=O)(=O)NC2CCCNC2)c(OC)cc1Br +508321,COc1cc(S(=O)(=O)NC2CCCNC2)c(OC)cc1Br,379.03217,[M+H]+,30.0,test,COc1cc(S(=O)(=O)NC2CCCNC2)c(OC)cc1Br +508322,COc1cc(S(=O)(=O)NC2CCCNC2)c(OC)cc1Br,379.03217,[M+H]+,20.0,test,COc1cc(S(=O)(=O)NC2CCCNC2)c(OC)cc1Br +508323,COc1cc(S(=O)(=O)NC2CCCNC2)c(OC)cc1Br,379.03217,[M+H]+,60.0,test,COc1cc(S(=O)(=O)NC2CCCNC2)c(OC)cc1Br +508324,COc1cc(S(=O)(=O)NC2CCCNC2)c(OC)cc1Br,379.03217,[M+H]+,30.0,test,COc1cc(S(=O)(=O)NC2CCCNC2)c(OC)cc1Br +508325,Cc1nn(C)c(C(=O)NNC(=S)NC2CCCCC2)c1Cl,328.10043,[M-H]-,20.0,test,Cc1nn(C)c(C(=O)NNC(=S)NC2CCCCC2)c1Cl +508326,Cc1nn(C)c(C(=O)NNC(=S)NC2CCCCC2)c1Cl,328.10043,[M-H]-,20.0,test,Cc1nn(C)c(C(=O)NNC(=S)NC2CCCCC2)c1Cl +508327,Cc1nn(C)c(C(=O)NNC(=S)NC2CCCCC2)c1Cl,328.10043,[M-H]-,60.0,test,Cc1nn(C)c(C(=O)NNC(=S)NC2CCCCC2)c1Cl +508328,Cc1nn(C)c(C(=O)NNC(=S)NC2CCCCC2)c1Cl,328.10043,[M-H]-,30.0,test,Cc1nn(C)c(C(=O)NNC(=S)NC2CCCCC2)c1Cl +508329,Cc1nn(C)c(C(=O)NNC(=S)NC2CCCCC2)c1Cl,328.10043,[M-H]-,20.0,test,Cc1nn(C)c(C(=O)NNC(=S)NC2CCCCC2)c1Cl +508330,Cc1nn(C)c(C(=O)NNC(=S)NC2CCCCC2)c1Cl,328.10043,[M-H]-,30.0,test,Cc1nn(C)c(C(=O)NNC(=S)NC2CCCCC2)c1Cl +508331,Cc1nn(C)c(C(=O)NNC(=S)NC2CCCCC2)c1Cl,328.10043,[M-H]-,20.0,test,Cc1nn(C)c(C(=O)NNC(=S)NC2CCCCC2)c1Cl +508332,Cc1nn(C)c(C(=O)NNC(=S)NC2CCCCC2)c1Cl,328.10043,[M-H]-,60.0,test,Cc1nn(C)c(C(=O)NNC(=S)NC2CCCCC2)c1Cl +508333,Cc1nn(C)c(C(=O)NNC(=S)NC2CCCCC2)c1Cl,330.11498,[M+H]+,20.0,test,Cc1nn(C)c(C(=O)NNC(=S)NC2CCCCC2)c1Cl +508334,Cc1nn(C)c(C(=O)NNC(=S)NC2CCCCC2)c1Cl,330.11498,[M+H]+,20.0,test,Cc1nn(C)c(C(=O)NNC(=S)NC2CCCCC2)c1Cl +508335,Cc1nn(C)c(C(=O)NNC(=S)NC2CCCCC2)c1Cl,330.11498,[M+H]+,60.0,test,Cc1nn(C)c(C(=O)NNC(=S)NC2CCCCC2)c1Cl +508336,Cc1nn(C)c(C(=O)NNC(=S)NC2CCCCC2)c1Cl,330.11498,[M+H]+,15.0,test,Cc1nn(C)c(C(=O)NNC(=S)NC2CCCCC2)c1Cl +508337,Cc1nn(C)c(C(=O)NNC(=S)NC2CCCCC2)c1Cl,330.11498,[M+H]+,20.0,test,Cc1nn(C)c(C(=O)NNC(=S)NC2CCCCC2)c1Cl +508338,Cc1c(C(=O)N2CCCC(S(C)(=O)=O)CC2)cc[nH]1,283.11219,[M-H]-,20.0,test,Cc1[nH]ccc1C(=O)N1CCCC(S(C)(=O)=O)CC1 +508339,Cc1c(C(=O)N2CCCC(S(C)(=O)=O)CC2)cc[nH]1,283.11219,[M-H]-,20.0,test,Cc1[nH]ccc1C(=O)N1CCCC(S(C)(=O)=O)CC1 +508340,Cc1c(C(=O)N2CCCC(S(C)(=O)=O)CC2)cc[nH]1,283.11219,[M-H]-,60.0,test,Cc1[nH]ccc1C(=O)N1CCCC(S(C)(=O)=O)CC1 +508341,Cc1c(C(=O)N2CCCC(S(C)(=O)=O)CC2)cc[nH]1,283.11219,[M-H]-,20.0,test,Cc1[nH]ccc1C(=O)N1CCCC(S(C)(=O)=O)CC1 +508342,Cc1c(C(=O)N2CCCC(S(C)(=O)=O)CC2)cc[nH]1,283.11219,[M-H]-,45.0,test,Cc1[nH]ccc1C(=O)N1CCCC(S(C)(=O)=O)CC1 +508343,Cc1c(C(=O)N2CCCC(S(C)(=O)=O)CC2)cc[nH]1,329.11767,[M+FA]-,20.0,test,Cc1[nH]ccc1C(=O)N1CCCC(S(C)(=O)=O)CC1 +508344,Cc1c(C(=O)N2CCCC(S(C)(=O)=O)CC2)cc[nH]1,329.11767,[M+FA]-,20.0,test,Cc1[nH]ccc1C(=O)N1CCCC(S(C)(=O)=O)CC1 +508345,Cc1c(C(=O)N2CCCC(S(C)(=O)=O)CC2)cc[nH]1,329.11767,[M+FA]-,60.0,test,Cc1[nH]ccc1C(=O)N1CCCC(S(C)(=O)=O)CC1 +508346,Cc1c(C(=O)N2CCCC(S(C)(=O)=O)CC2)cc[nH]1,329.11767,[M+FA]-,15.0,test,Cc1[nH]ccc1C(=O)N1CCCC(S(C)(=O)=O)CC1 +508347,Cc1c(C(=O)N2CCCC(S(C)(=O)=O)CC2)cc[nH]1,329.11767,[M+FA]-,20.0,test,Cc1[nH]ccc1C(=O)N1CCCC(S(C)(=O)=O)CC1 +508348,Cc1c(C(=O)N2CCCC(S(C)(=O)=O)CC2)cc[nH]1,285.12674,[M+H]+,30.0,test,Cc1[nH]ccc1C(=O)N1CCCC(S(C)(=O)=O)CC1 +508349,Cc1c(C(=O)N2CCCC(S(C)(=O)=O)CC2)cc[nH]1,285.12674,[M+H]+,30.0,test,Cc1[nH]ccc1C(=O)N1CCCC(S(C)(=O)=O)CC1 +508350,Cc1c(C(=O)N2CCCC(S(C)(=O)=O)CC2)cc[nH]1,285.12674,[M+H]+,20.0,test,Cc1[nH]ccc1C(=O)N1CCCC(S(C)(=O)=O)CC1 +508351,Cc1c(C(=O)N2CCCC(S(C)(=O)=O)CC2)cc[nH]1,285.12674,[M+H]+,60.0,test,Cc1[nH]ccc1C(=O)N1CCCC(S(C)(=O)=O)CC1 +508352,Cc1c(C(=O)N2CCCC(S(C)(=O)=O)CC2)cc[nH]1,285.12674,[M+H]+,30.0,test,Cc1[nH]ccc1C(=O)N1CCCC(S(C)(=O)=O)CC1 +508353,CCCNC(C)C(=O)Nc1c(C(=O)OC)scc1C,285.12674,[M+H]+,20.0,test,CCCNC(C)C(=O)Nc1c(C)csc1C(=O)OC +508354,CCCNC(C)C(=O)Nc1c(C(=O)OC)scc1C,285.12674,[M+H]+,20.0,test,CCCNC(C)C(=O)Nc1c(C)csc1C(=O)OC +508355,CCCNC(C)C(=O)Nc1c(C(=O)OC)scc1C,285.12674,[M+H]+,60.0,test,CCCNC(C)C(=O)Nc1c(C)csc1C(=O)OC +508356,CCCNC(C)C(=O)Nc1c(C(=O)OC)scc1C,285.12674,[M+H]+,15.0,test,CCCNC(C)C(=O)Nc1c(C)csc1C(=O)OC +508357,CCCNC(C)C(=O)Nc1c(C(=O)OC)scc1C,285.12674,[M+H]+,20.0,test,CCCNC(C)C(=O)Nc1c(C)csc1C(=O)OC +508358,CCCNC(C)C(=O)Nc1c(C(=O)OC)scc1C,285.12674,[M+H]+,60.0,test,CCCNC(C)C(=O)Nc1c(C)csc1C(=O)OC +508359,CCCNC(C)C(=O)Nc1c(C(=O)OC)scc1C,285.12674,[M+H]+,15.0,test,CCCNC(C)C(=O)Nc1c(C)csc1C(=O)OC +508360,CCCNC(C)C(=O)Nc1c(C(=O)OC)scc1C,285.12674,[M+H]+,20.0,test,CCCNC(C)C(=O)Nc1c(C)csc1C(=O)OC +508361,CCCNC(C)C(=O)Nc1c(C(=O)OC)scc1C,285.12674,[M+H]+,20.0,test,CCCNC(C)C(=O)Nc1c(C)csc1C(=O)OC +508362,CCCNC(C)C(=O)Nc1c(C(=O)OC)scc1C,285.12674,[M+H]+,20.0,test,CCCNC(C)C(=O)Nc1c(C)csc1C(=O)OC +508363,CCCNC(C)C(=O)Nc1c(C(=O)OC)scc1C,285.12674,[M+H]+,60.0,test,CCCNC(C)C(=O)Nc1c(C)csc1C(=O)OC +508364,CCCNC(C)C(=O)Nc1c(C(=O)OC)scc1C,285.12674,[M+H]+,15.0,test,CCCNC(C)C(=O)Nc1c(C)csc1C(=O)OC +508365,CCCNC(C)C(=O)Nc1c(C(=O)OC)scc1C,285.12674,[M+H]+,20.0,test,CCCNC(C)C(=O)Nc1c(C)csc1C(=O)OC +508366,CCCNC(C)C(=O)Nc1c(C(=O)OC)scc1C,285.12674,[M+H]+,60.0,test,CCCNC(C)C(=O)Nc1c(C)csc1C(=O)OC +508367,CCCNC(C)C(=O)Nc1c(C(=O)OC)scc1C,285.12674,[M+H]+,15.0,test,CCCNC(C)C(=O)Nc1c(C)csc1C(=O)OC +508368,CCCNC(C)C(=O)Nc1c(C(=O)OC)scc1C,285.12674,[M+H]+,20.0,test,CCCNC(C)C(=O)Nc1c(C)csc1C(=O)OC +508369,CC(C)[C@H](N)C(=O)OCCOCn1cnc2c1[nH]c(N)nc2=O,323.14733,[M-H]-,20.0,test,CC(C)[C@H](N)C(=O)OCCOCn1cnc2c(=O)nc(N)[nH]c21 +508370,CC(C)[C@H](N)C(=O)OCCOCn1cnc2c1[nH]c(N)nc2=O,323.14733,[M-H]-,20.0,test,CC(C)[C@H](N)C(=O)OCCOCn1cnc2c(=O)nc(N)[nH]c21 +508371,CC(C)[C@H](N)C(=O)OCCOCn1cnc2c1[nH]c(N)nc2=O,323.14733,[M-H]-,60.0,test,CC(C)[C@H](N)C(=O)OCCOCn1cnc2c(=O)nc(N)[nH]c21 +508372,CC(C)[C@H](N)C(=O)OCCOCn1cnc2c1[nH]c(N)nc2=O,323.14733,[M-H]-,30.0,test,CC(C)[C@H](N)C(=O)OCCOCn1cnc2c(=O)nc(N)[nH]c21 +508373,CC(C)[C@H](N)C(=O)OCCOCn1cnc2c1[nH]c(N)nc2=O,323.14733,[M-H]-,20.0,test,CC(C)[C@H](N)C(=O)OCCOCn1cnc2c(=O)nc(N)[nH]c21 +508374,CC(C)[C@H](N)C(=O)OCCOCn1cnc2c1[nH]c(N)nc2=O,323.14733,[M-H]-,60.0,test,CC(C)[C@H](N)C(=O)OCCOCn1cnc2c(=O)nc(N)[nH]c21 +508375,CC(C)[C@H](N)C(=O)OCCOCn1cnc2c1[nH]c(N)nc2=O,323.14733,[M-H]-,30.0,test,CC(C)[C@H](N)C(=O)OCCOCn1cnc2c(=O)nc(N)[nH]c21 +508376,CC(C)[C@H](N)C(=O)OCCOCn1cnc2c1[nH]c(N)nc2=O,323.14733,[M-H]-,20.0,test,CC(C)[C@H](N)C(=O)OCCOCn1cnc2c(=O)nc(N)[nH]c21 +508377,CC(C)[C@H](N)C(=O)OCCOCn1cnc2c1[nH]c(N)nc2=O,359.124,[M+Cl]-,20.0,test,CC(C)[C@H](N)C(=O)OCCOCn1cnc2c(=O)nc(N)[nH]c21 +508378,CC(C)[C@H](N)C(=O)OCCOCn1cnc2c1[nH]c(N)nc2=O,359.124,[M+Cl]-,20.0,test,CC(C)[C@H](N)C(=O)OCCOCn1cnc2c(=O)nc(N)[nH]c21 +508379,CC(C)[C@H](N)C(=O)OCCOCn1cnc2c1[nH]c(N)nc2=O,359.124,[M+Cl]-,20.0,test,CC(C)[C@H](N)C(=O)OCCOCn1cnc2c(=O)nc(N)[nH]c21 +508380,CC(C)[C@H](N)C(=O)OCCOCn1cnc2c1[nH]c(N)nc2=O,325.16188,[M+H]+,20.0,test,CC(C)[C@H](N)C(=O)OCCOCn1cnc2c(=O)nc(N)[nH]c21 +508381,CC(C)[C@H](N)C(=O)OCCOCn1cnc2c1[nH]c(N)nc2=O,325.16188,[M+H]+,20.0,test,CC(C)[C@H](N)C(=O)OCCOCn1cnc2c(=O)nc(N)[nH]c21 +508382,CC(C)[C@H](N)C(=O)OCCOCn1cnc2c1[nH]c(N)nc2=O,325.16188,[M+H]+,60.0,test,CC(C)[C@H](N)C(=O)OCCOCn1cnc2c(=O)nc(N)[nH]c21 +508383,CC(C)[C@H](N)C(=O)OCCOCn1cnc2c1[nH]c(N)nc2=O,325.16188,[M+H]+,30.0,test,CC(C)[C@H](N)C(=O)OCCOCn1cnc2c(=O)nc(N)[nH]c21 +508384,CC(C)[C@H](N)C(=O)OCCOCn1cnc2c1[nH]c(N)nc2=O,325.16188,[M+H]+,20.0,test,CC(C)[C@H](N)C(=O)OCCOCn1cnc2c(=O)nc(N)[nH]c21 +508385,CC(C)[C@H](N)C(=O)OCCOCn1cnc2c1[nH]c(N)nc2=O,323.14733,[M-H]-,20.0,test,CC(C)[C@H](N)C(=O)OCCOCn1cnc2c(=O)nc(N)[nH]c21 +508386,CC(C)[C@H](N)C(=O)OCCOCn1cnc2c1[nH]c(N)nc2=O,323.14733,[M-H]-,20.0,test,CC(C)[C@H](N)C(=O)OCCOCn1cnc2c(=O)nc(N)[nH]c21 +508387,CC(C)[C@H](N)C(=O)OCCOCn1cnc2c1[nH]c(N)nc2=O,323.14733,[M-H]-,60.0,test,CC(C)[C@H](N)C(=O)OCCOCn1cnc2c(=O)nc(N)[nH]c21 +508388,CC(C)[C@H](N)C(=O)OCCOCn1cnc2c1[nH]c(N)nc2=O,323.14733,[M-H]-,30.0,test,CC(C)[C@H](N)C(=O)OCCOCn1cnc2c(=O)nc(N)[nH]c21 +508389,CC(C)[C@H](N)C(=O)OCCOCn1cnc2c1[nH]c(N)nc2=O,323.14733,[M-H]-,20.0,test,CC(C)[C@H](N)C(=O)OCCOCn1cnc2c(=O)nc(N)[nH]c21 +508390,CC(C)[C@H](N)C(=O)OCCOCn1cnc2c1[nH]c(N)nc2=O,359.124,[M+Cl]-,20.0,test,CC(C)[C@H](N)C(=O)OCCOCn1cnc2c(=O)nc(N)[nH]c21 +508391,CC(C)[C@H](N)C(=O)OCCOCn1cnc2c1[nH]c(N)nc2=O,359.124,[M+Cl]-,20.0,test,CC(C)[C@H](N)C(=O)OCCOCn1cnc2c(=O)nc(N)[nH]c21 +508392,CC(C)[C@H](N)C(=O)OCCOCn1cnc2c1[nH]c(N)nc2=O,359.124,[M+Cl]-,60.0,test,CC(C)[C@H](N)C(=O)OCCOCn1cnc2c(=O)nc(N)[nH]c21 +508393,CC(C)[C@H](N)C(=O)OCCOCn1cnc2c1[nH]c(N)nc2=O,359.124,[M+Cl]-,15.0,test,CC(C)[C@H](N)C(=O)OCCOCn1cnc2c(=O)nc(N)[nH]c21 +508394,CC(C)[C@H](N)C(=O)OCCOCn1cnc2c1[nH]c(N)nc2=O,359.124,[M+Cl]-,20.0,test,CC(C)[C@H](N)C(=O)OCCOCn1cnc2c(=O)nc(N)[nH]c21 +508395,CC(C)[C@H](N)C(=O)OCCOCn1cnc2c1[nH]c(N)nc2=O,325.16188,[M+H]+,20.0,test,CC(C)[C@H](N)C(=O)OCCOCn1cnc2c(=O)nc(N)[nH]c21 +508396,CC(C)[C@H](N)C(=O)OCCOCn1cnc2c1[nH]c(N)nc2=O,325.16188,[M+H]+,20.0,test,CC(C)[C@H](N)C(=O)OCCOCn1cnc2c(=O)nc(N)[nH]c21 +508397,CC(C)[C@H](N)C(=O)OCCOCn1cnc2c1[nH]c(N)nc2=O,325.16188,[M+H]+,60.0,test,CC(C)[C@H](N)C(=O)OCCOCn1cnc2c(=O)nc(N)[nH]c21 +508398,CC(C)[C@H](N)C(=O)OCCOCn1cnc2c1[nH]c(N)nc2=O,325.16188,[M+H]+,30.0,test,CC(C)[C@H](N)C(=O)OCCOCn1cnc2c(=O)nc(N)[nH]c21 +508399,CC(C)[C@H](N)C(=O)OCCOCn1cnc2c1[nH]c(N)nc2=O,325.16188,[M+H]+,20.0,test,CC(C)[C@H](N)C(=O)OCCOCn1cnc2c(=O)nc(N)[nH]c21 +508400,CC(C)[C@H](N)C(=O)OCCOCn1cnc2c1[nH]c(N)nc2=O,325.16188,[M+H]+,60.0,test,CC(C)[C@H](N)C(=O)OCCOCn1cnc2c(=O)nc(N)[nH]c21 +508401,CC(C)[C@H](N)C(=O)OCCOCn1cnc2c1[nH]c(N)nc2=O,325.16188,[M+H]+,30.0,test,CC(C)[C@H](N)C(=O)OCCOCn1cnc2c(=O)nc(N)[nH]c21 +508402,CC(C)[C@H](N)C(=O)OCCOCn1cnc2c1[nH]c(N)nc2=O,325.16188,[M+H]+,20.0,test,CC(C)[C@H](N)C(=O)OCCOCn1cnc2c(=O)nc(N)[nH]c21 +508403,CC1CCC(=O)CC(SCC(O)C(=O)O)CCC(=O)O1,303.09078,[M-H]-,20.0,test,CC1CCC(=O)CC(SCC(O)C(=O)O)CCC(=O)O1 +508404,CC1CCC(=O)CC(SCC(O)C(=O)O)CCC(=O)O1,303.09078,[M-H]-,20.0,test,CC1CCC(=O)CC(SCC(O)C(=O)O)CCC(=O)O1 +508405,CC1CCC(=O)CC(SCC(O)C(=O)O)CCC(=O)O1,303.09078,[M-H]-,60.0,test,CC1CCC(=O)CC(SCC(O)C(=O)O)CCC(=O)O1 +508406,CC1CCC(=O)CC(SCC(O)C(=O)O)CCC(=O)O1,303.09078,[M-H]-,15.0,test,CC1CCC(=O)CC(SCC(O)C(=O)O)CCC(=O)O1 +508407,CC1CCC(=O)CC(SCC(O)C(=O)O)CCC(=O)O1,303.09078,[M-H]-,20.0,test,CC1CCC(=O)CC(SCC(O)C(=O)O)CCC(=O)O1 +508408,CC1CCC(=O)CC(SCC(O)C(=O)O)CCC(=O)O1,303.09078,[M-H]-,20.0,test,CC1CCC(=O)CC(SCC(O)C(=O)O)CCC(=O)O1 +508409,CC1CCC(=O)CC(SCC(O)C(=O)O)CCC(=O)O1,303.09078,[M-H]-,20.0,test,CC1CCC(=O)CC(SCC(O)C(=O)O)CCC(=O)O1 +508410,CC1CCC(=O)CC(SCC(O)C(=O)O)CCC(=O)O1,303.09078,[M-H]-,60.0,test,CC1CCC(=O)CC(SCC(O)C(=O)O)CCC(=O)O1 +508411,CC1CCC(=O)CC(SCC(O)C(=O)O)CCC(=O)O1,303.09078,[M-H]-,15.0,test,CC1CCC(=O)CC(SCC(O)C(=O)O)CCC(=O)O1 +508412,CC1CCC(=O)CC(SCC(O)C(=O)O)CCC(=O)O1,303.09078,[M-H]-,20.0,test,CC1CCC(=O)CC(SCC(O)C(=O)O)CCC(=O)O1 +508413,CC1CCC(=O)CC(SCC(O)C(=O)O)CCC(=O)O1,322.13188,[M+NH4]+,20.0,test,CC1CCC(=O)CC(SCC(O)C(=O)O)CCC(=O)O1 +508414,CC1CCC(=O)CC(SCC(O)C(=O)O)CCC(=O)O1,322.13188,[M+NH4]+,20.0,test,CC1CCC(=O)CC(SCC(O)C(=O)O)CCC(=O)O1 +508415,CC1CCC(=O)CC(SCC(O)C(=O)O)CCC(=O)O1,322.13188,[M+NH4]+,60.0,test,CC1CCC(=O)CC(SCC(O)C(=O)O)CCC(=O)O1 +508416,CC1CCC(=O)CC(SCC(O)C(=O)O)CCC(=O)O1,322.13188,[M+NH4]+,15.0,test,CC1CCC(=O)CC(SCC(O)C(=O)O)CCC(=O)O1 +508417,CC1CCC(=O)CC(SCC(O)C(=O)O)CCC(=O)O1,322.13188,[M+NH4]+,20.0,test,CC1CCC(=O)CC(SCC(O)C(=O)O)CCC(=O)O1 +508418,C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)O,285.1456,[M-H]-,20.0,test,C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)O +508419,C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)O,285.1456,[M-H]-,20.0,test,C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)O +508420,C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)O,285.1456,[M-H]-,60.0,test,C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)O +508421,C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)O,285.1456,[M-H]-,30.0,test,C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)O +508422,C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)O,285.1456,[M-H]-,20.0,test,C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)O +508423,C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)O,285.1456,[M-H]-,20.0,test,C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)O +508424,C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)O,285.1456,[M-H]-,30.0,test,C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)O +508425,C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)O,285.1456,[M-H]-,60.0,test,C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)O +508426,C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)O,287.16015,[M+H]+,20.0,test,C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)O +508427,C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)O,287.16015,[M+H]+,20.0,test,C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)O +508428,C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)O,287.16015,[M+H]+,60.0,test,C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)O +508429,C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)O,287.16015,[M+H]+,15.0,test,C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)O +508430,C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)O,287.16015,[M+H]+,20.0,test,C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)O +508431,C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)O,309.14209,[M+Na]+,20.0,test,C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)O +508432,C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)O,309.14209,[M+Na]+,20.0,test,C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)O +508433,C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)O,309.14209,[M+Na]+,60.0,test,C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)O +508434,C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)O,309.14209,[M+Na]+,30.0,test,C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)O +508435,C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)O,309.14209,[M+Na]+,20.0,test,C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)O +508436,CSCC(C)(O)CNc1nnc(S(=O)(=O)NCC2CC2)cc1,345.10606,[M-H]-,20.0,test,CSCC(C)(O)CNc1ccc(S(=O)(=O)NCC2CC2)nn1 +508437,CSCC(C)(O)CNc1nnc(S(=O)(=O)NCC2CC2)cc1,345.10606,[M-H]-,20.0,test,CSCC(C)(O)CNc1ccc(S(=O)(=O)NCC2CC2)nn1 +508438,CSCC(C)(O)CNc1nnc(S(=O)(=O)NCC2CC2)cc1,345.10606,[M-H]-,60.0,test,CSCC(C)(O)CNc1ccc(S(=O)(=O)NCC2CC2)nn1 +508439,CSCC(C)(O)CNc1nnc(S(=O)(=O)NCC2CC2)cc1,345.10606,[M-H]-,30.0,test,CSCC(C)(O)CNc1ccc(S(=O)(=O)NCC2CC2)nn1 +508440,CSCC(C)(O)CNc1nnc(S(=O)(=O)NCC2CC2)cc1,345.10606,[M-H]-,20.0,test,CSCC(C)(O)CNc1ccc(S(=O)(=O)NCC2CC2)nn1 +508441,CSCC(C)(O)CNc1nnc(S(=O)(=O)NCC2CC2)cc1,345.10606,[M-H]-,60.0,test,CSCC(C)(O)CNc1ccc(S(=O)(=O)NCC2CC2)nn1 +508442,CSCC(C)(O)CNc1nnc(S(=O)(=O)NCC2CC2)cc1,345.10606,[M-H]-,30.0,test,CSCC(C)(O)CNc1ccc(S(=O)(=O)NCC2CC2)nn1 +508443,CSCC(C)(O)CNc1nnc(S(=O)(=O)NCC2CC2)cc1,345.10606,[M-H]-,20.0,test,CSCC(C)(O)CNc1ccc(S(=O)(=O)NCC2CC2)nn1 +508444,CSCC(C)(O)CNc1nnc(S(=O)(=O)NCC2CC2)cc1,381.08273,[M+Cl]-,20.0,test,CSCC(C)(O)CNc1ccc(S(=O)(=O)NCC2CC2)nn1 +508445,CSCC(C)(O)CNc1nnc(S(=O)(=O)NCC2CC2)cc1,381.08273,[M+Cl]-,20.0,test,CSCC(C)(O)CNc1ccc(S(=O)(=O)NCC2CC2)nn1 +508446,CSCC(C)(O)CNc1nnc(S(=O)(=O)NCC2CC2)cc1,381.08273,[M+Cl]-,60.0,test,CSCC(C)(O)CNc1ccc(S(=O)(=O)NCC2CC2)nn1 +508447,CSCC(C)(O)CNc1nnc(S(=O)(=O)NCC2CC2)cc1,381.08273,[M+Cl]-,15.0,test,CSCC(C)(O)CNc1ccc(S(=O)(=O)NCC2CC2)nn1 +508448,CSCC(C)(O)CNc1nnc(S(=O)(=O)NCC2CC2)cc1,381.08273,[M+Cl]-,20.0,test,CSCC(C)(O)CNc1ccc(S(=O)(=O)NCC2CC2)nn1 +508449,CSCC(C)(O)CNc1nnc(S(=O)(=O)NCC2CC2)cc1,391.11154,[M+FA]-,20.0,test,CSCC(C)(O)CNc1ccc(S(=O)(=O)NCC2CC2)nn1 +508450,CSCC(C)(O)CNc1nnc(S(=O)(=O)NCC2CC2)cc1,391.11154,[M+FA]-,20.0,test,CSCC(C)(O)CNc1ccc(S(=O)(=O)NCC2CC2)nn1 +508451,CSCC(C)(O)CNc1nnc(S(=O)(=O)NCC2CC2)cc1,391.11154,[M+FA]-,60.0,test,CSCC(C)(O)CNc1ccc(S(=O)(=O)NCC2CC2)nn1 +508452,CSCC(C)(O)CNc1nnc(S(=O)(=O)NCC2CC2)cc1,391.11154,[M+FA]-,15.0,test,CSCC(C)(O)CNc1ccc(S(=O)(=O)NCC2CC2)nn1 +508453,CSCC(C)(O)CNc1nnc(S(=O)(=O)NCC2CC2)cc1,391.11154,[M+FA]-,20.0,test,CSCC(C)(O)CNc1ccc(S(=O)(=O)NCC2CC2)nn1 +508454,CSCC(C)(O)CNc1nnc(S(=O)(=O)NCC2CC2)cc1,329.11005,[M+H-H2O]+,45.0,test,CSCC(C)(O)CNc1ccc(S(=O)(=O)NCC2CC2)nn1 +508455,CSCC(C)(O)CNc1nnc(S(=O)(=O)NCC2CC2)cc1,329.11005,[M+H-H2O]+,45.0,test,CSCC(C)(O)CNc1ccc(S(=O)(=O)NCC2CC2)nn1 +508456,CSCC(C)(O)CNc1nnc(S(=O)(=O)NCC2CC2)cc1,329.11005,[M+H-H2O]+,20.0,test,CSCC(C)(O)CNc1ccc(S(=O)(=O)NCC2CC2)nn1 +508457,CSCC(C)(O)CNc1nnc(S(=O)(=O)NCC2CC2)cc1,329.11005,[M+H-H2O]+,60.0,test,CSCC(C)(O)CNc1ccc(S(=O)(=O)NCC2CC2)nn1 +508458,CSCC(C)(O)CNc1nnc(S(=O)(=O)NCC2CC2)cc1,329.11005,[M+H-H2O]+,45.0,test,CSCC(C)(O)CNc1ccc(S(=O)(=O)NCC2CC2)nn1 +508459,CSCC(C)(O)CNc1nnc(S(=O)(=O)NCC2CC2)cc1,347.12061,[M+H]+,20.0,test,CSCC(C)(O)CNc1ccc(S(=O)(=O)NCC2CC2)nn1 +508460,CSCC(C)(O)CNc1nnc(S(=O)(=O)NCC2CC2)cc1,347.12061,[M+H]+,20.0,test,CSCC(C)(O)CNc1ccc(S(=O)(=O)NCC2CC2)nn1 +508461,CSCC(C)(O)CNc1nnc(S(=O)(=O)NCC2CC2)cc1,347.12061,[M+H]+,60.0,test,CSCC(C)(O)CNc1ccc(S(=O)(=O)NCC2CC2)nn1 +508462,CSCC(C)(O)CNc1nnc(S(=O)(=O)NCC2CC2)cc1,347.12061,[M+H]+,30.0,test,CSCC(C)(O)CNc1ccc(S(=O)(=O)NCC2CC2)nn1 +508463,CSCC(C)(O)CNc1nnc(S(=O)(=O)NCC2CC2)cc1,347.12061,[M+H]+,20.0,test,CSCC(C)(O)CNc1ccc(S(=O)(=O)NCC2CC2)nn1 +508464,CSCC(C)(O)CNc1nnc(S(=O)(=O)NCC2CC2)cc1,347.12061,[M+H]+,60.0,test,CSCC(C)(O)CNc1ccc(S(=O)(=O)NCC2CC2)nn1 +508465,CSCC(C)(O)CNc1nnc(S(=O)(=O)NCC2CC2)cc1,347.12061,[M+H]+,30.0,test,CSCC(C)(O)CNc1ccc(S(=O)(=O)NCC2CC2)nn1 +508466,CSCC(C)(O)CNc1nnc(S(=O)(=O)NCC2CC2)cc1,347.12061,[M+H]+,20.0,test,CSCC(C)(O)CNc1ccc(S(=O)(=O)NCC2CC2)nn1 +508467,C#CCOCCOCCOCC(=O)OC(C)(C)C,276.18055,[M+NH4]+,15.0,test,C#CCOCCOCCOCC(=O)OC(C)(C)C +508468,C#CCOCCOCCOCC(=O)OC(C)(C)C,276.18055,[M+NH4]+,15.0,test,C#CCOCCOCCOCC(=O)OC(C)(C)C +508469,C#CCOCCOCCOCC(=O)OC(C)(C)C,276.18055,[M+NH4]+,20.0,test,C#CCOCCOCCOCC(=O)OC(C)(C)C +508470,C#CCOCCOCCOCC(=O)OC(C)(C)C,276.18055,[M+NH4]+,60.0,test,C#CCOCCOCCOCC(=O)OC(C)(C)C +508471,C#CCOCCOCCOCC(=O)OC(C)(C)C,276.18055,[M+NH4]+,15.0,test,C#CCOCCOCCOCC(=O)OC(C)(C)C +508472,C#CCOCCOCCOCC(=O)OC(C)(C)C,281.13594,[M+Na]+,20.0,test,C#CCOCCOCCOCC(=O)OC(C)(C)C +508473,C#CCOCCOCCOCC(=O)OC(C)(C)C,281.13594,[M+Na]+,20.0,test,C#CCOCCOCCOCC(=O)OC(C)(C)C +508474,C#CCOCCOCCOCC(=O)OC(C)(C)C,281.13594,[M+Na]+,15.0,test,C#CCOCCOCCOCC(=O)OC(C)(C)C +508475,C#CCOCCOCCOCC(=O)OC(C)(C)C,281.13594,[M+Na]+,20.0,test,C#CCOCCOCCOCC(=O)OC(C)(C)C +508476,Cc1nc(C)c(C(C)N(C)S(=O)(=O)N2CCCCC2)s1,318.13045,[M+H]+,20.0,test,Cc1nc(C)c(C(C)N(C)S(=O)(=O)N2CCCCC2)s1 +508477,Cc1nc(C)c(C(C)N(C)S(=O)(=O)N2CCCCC2)s1,318.13045,[M+H]+,20.0,test,Cc1nc(C)c(C(C)N(C)S(=O)(=O)N2CCCCC2)s1 +508478,Cc1nc(C)c(C(C)N(C)S(=O)(=O)N2CCCCC2)s1,318.13045,[M+H]+,60.0,test,Cc1nc(C)c(C(C)N(C)S(=O)(=O)N2CCCCC2)s1 +508479,Cc1nc(C)c(C(C)N(C)S(=O)(=O)N2CCCCC2)s1,318.13045,[M+H]+,20.0,test,Cc1nc(C)c(C(C)N(C)S(=O)(=O)N2CCCCC2)s1 +508480,Cc1nc(C)c(C(C)N(C)S(=O)(=O)N2CCCCC2)s1,318.13045,[M+H]+,45.0,test,Cc1nc(C)c(C(C)N(C)S(=O)(=O)N2CCCCC2)s1 +508481,Cc1nc(C)c(C(C)N(C)S(=O)(=O)N2CCCCC2)s1,318.13045,[M+H]+,60.0,test,Cc1nc(C)c(C(C)N(C)S(=O)(=O)N2CCCCC2)s1 +508482,Cc1nc(C)c(C(C)N(C)S(=O)(=O)N2CCCCC2)s1,318.13045,[M+H]+,20.0,test,Cc1nc(C)c(C(C)N(C)S(=O)(=O)N2CCCCC2)s1 +508483,Cc1nc(C)c(C(C)N(C)S(=O)(=O)N2CCCCC2)s1,318.13045,[M+H]+,45.0,test,Cc1nc(C)c(C(C)N(C)S(=O)(=O)N2CCCCC2)s1 +508484,CCC1CN(C)CCCN1S(=O)(=O)c1nc(C)c(C)s1,318.13045,[M+H]+,20.0,test,CCC1CN(C)CCCN1S(=O)(=O)c1nc(C)c(C)s1 +508485,CCC1CN(C)CCCN1S(=O)(=O)c1nc(C)c(C)s1,318.13045,[M+H]+,20.0,test,CCC1CN(C)CCCN1S(=O)(=O)c1nc(C)c(C)s1 +508486,CCC1CN(C)CCCN1S(=O)(=O)c1nc(C)c(C)s1,318.13045,[M+H]+,60.0,test,CCC1CN(C)CCCN1S(=O)(=O)c1nc(C)c(C)s1 +508487,CCC1CN(C)CCCN1S(=O)(=O)c1nc(C)c(C)s1,318.13045,[M+H]+,20.0,test,CCC1CN(C)CCCN1S(=O)(=O)c1nc(C)c(C)s1 +508488,CCC1CN(C)CCCN1S(=O)(=O)c1nc(C)c(C)s1,318.13045,[M+H]+,45.0,test,CCC1CN(C)CCCN1S(=O)(=O)c1nc(C)c(C)s1 +508489,CCC1CN(C)CCCN1S(=O)(=O)c1nc(C)c(C)s1,318.13045,[M+H]+,60.0,test,CCC1CN(C)CCCN1S(=O)(=O)c1nc(C)c(C)s1 +508490,CCC1CN(C)CCCN1S(=O)(=O)c1nc(C)c(C)s1,318.13045,[M+H]+,20.0,test,CCC1CN(C)CCCN1S(=O)(=O)c1nc(C)c(C)s1 +508491,CCC1CN(C)CCCN1S(=O)(=O)c1nc(C)c(C)s1,318.13045,[M+H]+,45.0,test,CCC1CN(C)CCCN1S(=O)(=O)c1nc(C)c(C)s1 +508492,CCCCS(=O)(=O)N1CCC(c2nnc(CC)s2)CC1,318.13045,[M+H]+,20.0,test,CCCCS(=O)(=O)N1CCC(c2nnc(CC)s2)CC1 +508493,CCCCS(=O)(=O)N1CCC(c2nnc(CC)s2)CC1,318.13045,[M+H]+,20.0,test,CCCCS(=O)(=O)N1CCC(c2nnc(CC)s2)CC1 +508494,CCCCS(=O)(=O)N1CCC(c2nnc(CC)s2)CC1,318.13045,[M+H]+,45.0,test,CCCCS(=O)(=O)N1CCC(c2nnc(CC)s2)CC1 +508495,CCCCS(=O)(=O)N1CCC(c2nnc(CC)s2)CC1,318.13045,[M+H]+,60.0,test,CCCCS(=O)(=O)N1CCC(c2nnc(CC)s2)CC1 +508496,CCCCS(=O)(=O)N1CCC(c2nnc(CC)s2)CC1,318.13045,[M+H]+,20.0,test,CCCCS(=O)(=O)N1CCC(c2nnc(CC)s2)CC1 +508497,CCCCS(=O)(=O)N1CCC(c2nnc(CC)s2)CC1,318.13045,[M+H]+,20.0,test,CCCCS(=O)(=O)N1CCC(c2nnc(CC)s2)CC1 +508498,CCCCS(=O)(=O)N1CCC(c2nnc(CC)s2)CC1,318.13045,[M+H]+,45.0,test,CCCCS(=O)(=O)N1CCC(c2nnc(CC)s2)CC1 +508499,CCCCS(=O)(=O)N1CCC(c2nnc(CC)s2)CC1,318.13045,[M+H]+,60.0,test,CCCCS(=O)(=O)N1CCC(c2nnc(CC)s2)CC1 +508500,CC(CN(C)C(=O)C1CCCC1(C)C)c1n[nH]nn1,264.18298,[M-H]-,20.0,test,CC(CN(C)C(=O)C1CCCC1(C)C)c1nn[nH]n1 +508501,CC(CN(C)C(=O)C1CCCC1(C)C)c1n[nH]nn1,264.18298,[M-H]-,20.0,test,CC(CN(C)C(=O)C1CCCC1(C)C)c1nn[nH]n1 +508502,CC(CN(C)C(=O)C1CCCC1(C)C)c1n[nH]nn1,264.18298,[M-H]-,60.0,test,CC(CN(C)C(=O)C1CCCC1(C)C)c1nn[nH]n1 +508503,CC(CN(C)C(=O)C1CCCC1(C)C)c1n[nH]nn1,264.18298,[M-H]-,20.0,test,CC(CN(C)C(=O)C1CCCC1(C)C)c1nn[nH]n1 +508504,CC(CN(C)C(=O)C1CCCC1(C)C)c1n[nH]nn1,264.18298,[M-H]-,45.0,test,CC(CN(C)C(=O)C1CCCC1(C)C)c1nn[nH]n1 +508505,CC(CN(C)C(=O)C1CCCC1(C)C)c1n[nH]nn1,264.18298,[M-H]-,60.0,test,CC(CN(C)C(=O)C1CCCC1(C)C)c1nn[nH]n1 +508506,CC(CN(C)C(=O)C1CCCC1(C)C)c1n[nH]nn1,264.18298,[M-H]-,20.0,test,CC(CN(C)C(=O)C1CCCC1(C)C)c1nn[nH]n1 +508507,CC(CN(C)C(=O)C1CCCC1(C)C)c1n[nH]nn1,264.18298,[M-H]-,45.0,test,CC(CN(C)C(=O)C1CCCC1(C)C)c1nn[nH]n1 +508508,CC(CN(C)C(=O)C1CCCC1(C)C)c1n[nH]nn1,300.15966,[M+Cl]-,20.0,test,CC(CN(C)C(=O)C1CCCC1(C)C)c1nn[nH]n1 +508509,CC(CN(C)C(=O)C1CCCC1(C)C)c1n[nH]nn1,300.15966,[M+Cl]-,20.0,test,CC(CN(C)C(=O)C1CCCC1(C)C)c1nn[nH]n1 +508510,CC(CN(C)C(=O)C1CCCC1(C)C)c1n[nH]nn1,300.15966,[M+Cl]-,60.0,test,CC(CN(C)C(=O)C1CCCC1(C)C)c1nn[nH]n1 +508511,CC(CN(C)C(=O)C1CCCC1(C)C)c1n[nH]nn1,300.15966,[M+Cl]-,15.0,test,CC(CN(C)C(=O)C1CCCC1(C)C)c1nn[nH]n1 +508512,CC(CN(C)C(=O)C1CCCC1(C)C)c1n[nH]nn1,300.15966,[M+Cl]-,20.0,test,CC(CN(C)C(=O)C1CCCC1(C)C)c1nn[nH]n1 +508513,Cc1c(C)nc(N2C[C@@H](C)N(CCO)[C@@H](C)C2)nn1,266.19754,[M+H]+,20.0,test,Cc1nnc(N2C[C@@H](C)N(CCO)[C@@H](C)C2)nc1C +508514,Cc1c(C)nc(N2C[C@@H](C)N(CCO)[C@@H](C)C2)nn1,266.19754,[M+H]+,20.0,test,Cc1nnc(N2C[C@@H](C)N(CCO)[C@@H](C)C2)nc1C +508515,Cc1c(C)nc(N2C[C@@H](C)N(CCO)[C@@H](C)C2)nn1,266.19754,[M+H]+,60.0,test,Cc1nnc(N2C[C@@H](C)N(CCO)[C@@H](C)C2)nc1C +508516,Cc1c(C)nc(N2C[C@@H](C)N(CCO)[C@@H](C)C2)nn1,266.19754,[M+H]+,30.0,test,Cc1nnc(N2C[C@@H](C)N(CCO)[C@@H](C)C2)nc1C +508517,Cc1c(C)nc(N2C[C@@H](C)N(CCO)[C@@H](C)C2)nn1,266.19754,[M+H]+,20.0,test,Cc1nnc(N2C[C@@H](C)N(CCO)[C@@H](C)C2)nc1C +508518,Cc1c(C)nc(N2C[C@@H](C)N(CCO)[C@@H](C)C2)nn1,266.19754,[M+H]+,60.0,test,Cc1nnc(N2C[C@@H](C)N(CCO)[C@@H](C)C2)nc1C +508519,Cc1c(C)nc(N2C[C@@H](C)N(CCO)[C@@H](C)C2)nn1,266.19754,[M+H]+,30.0,test,Cc1nnc(N2C[C@@H](C)N(CCO)[C@@H](C)C2)nc1C +508520,Cc1c(C)nc(N2C[C@@H](C)N(CCO)[C@@H](C)C2)nn1,266.19754,[M+H]+,20.0,test,Cc1nnc(N2C[C@@H](C)N(CCO)[C@@H](C)C2)nc1C +508521,CC(CN(C)C(=O)C1CCCC1(C)C)c1n[nH]nn1,266.19754,[M+H]+,20.0,test,CC(CN(C)C(=O)C1CCCC1(C)C)c1nn[nH]n1 +508522,CC(CN(C)C(=O)C1CCCC1(C)C)c1n[nH]nn1,266.19754,[M+H]+,20.0,test,CC(CN(C)C(=O)C1CCCC1(C)C)c1nn[nH]n1 +508523,CC(CN(C)C(=O)C1CCCC1(C)C)c1n[nH]nn1,266.19754,[M+H]+,60.0,test,CC(CN(C)C(=O)C1CCCC1(C)C)c1nn[nH]n1 +508524,CC(CN(C)C(=O)C1CCCC1(C)C)c1n[nH]nn1,266.19754,[M+H]+,30.0,test,CC(CN(C)C(=O)C1CCCC1(C)C)c1nn[nH]n1 +508525,CC(CN(C)C(=O)C1CCCC1(C)C)c1n[nH]nn1,266.19754,[M+H]+,20.0,test,CC(CN(C)C(=O)C1CCCC1(C)C)c1nn[nH]n1 +508526,NCCn1cc(C(=O)NCCC2CCCCC2)nn1,266.19754,[M+H]+,20.0,test,NCCn1cc(C(=O)NCCC2CCCCC2)nn1 +508527,NCCn1cc(C(=O)NCCC2CCCCC2)nn1,266.19754,[M+H]+,20.0,test,NCCn1cc(C(=O)NCCC2CCCCC2)nn1 +508528,NCCn1cc(C(=O)NCCC2CCCCC2)nn1,266.19754,[M+H]+,60.0,test,NCCn1cc(C(=O)NCCC2CCCCC2)nn1 +508529,NCCn1cc(C(=O)NCCC2CCCCC2)nn1,266.19754,[M+H]+,30.0,test,NCCn1cc(C(=O)NCCC2CCCCC2)nn1 +508530,NCCn1cc(C(=O)NCCC2CCCCC2)nn1,266.19754,[M+H]+,20.0,test,NCCn1cc(C(=O)NCCC2CCCCC2)nn1 +508531,CCCCCCNc1nc(NC(C)(C)CO)nc(Cl)n1,302.17421,[M+H]+,20.0,test,CCCCCCNc1nc(Cl)nc(NC(C)(C)CO)n1 +508532,CCCCCCNc1nc(NC(C)(C)CO)nc(Cl)n1,302.17421,[M+H]+,20.0,test,CCCCCCNc1nc(Cl)nc(NC(C)(C)CO)n1 +508533,CCCCCCNc1nc(NC(C)(C)CO)nc(Cl)n1,302.17421,[M+H]+,60.0,test,CCCCCCNc1nc(Cl)nc(NC(C)(C)CO)n1 +508534,CCCCCCNc1nc(NC(C)(C)CO)nc(Cl)n1,302.17421,[M+H]+,30.0,test,CCCCCCNc1nc(Cl)nc(NC(C)(C)CO)n1 +508535,CCCCCCNc1nc(NC(C)(C)CO)nc(Cl)n1,302.17421,[M+H]+,20.0,test,CCCCCCNc1nc(Cl)nc(NC(C)(C)CO)n1 +508536,CCCCCCNc1nc(NC(C)(C)CO)nc(Cl)n1,302.17421,[M+H]+,60.0,test,CCCCCCNc1nc(Cl)nc(NC(C)(C)CO)n1 +508537,CCCCCCNc1nc(NC(C)(C)CO)nc(Cl)n1,302.17421,[M+H]+,30.0,test,CCCCCCNc1nc(Cl)nc(NC(C)(C)CO)n1 +508538,CCCCCCNc1nc(NC(C)(C)CO)nc(Cl)n1,302.17421,[M+H]+,20.0,test,CCCCCCNc1nc(Cl)nc(NC(C)(C)CO)n1 +508539,CCCCCCNc1nc(Cl)nc(NC(C)(C)CO)n1,302.17421,[M+H]+,20.0,test,CCCCCCNc1nc(Cl)nc(NC(C)(C)CO)n1 +508540,CCCCCCNc1nc(Cl)nc(NC(C)(C)CO)n1,302.17421,[M+H]+,20.0,test,CCCCCCNc1nc(Cl)nc(NC(C)(C)CO)n1 +508541,CCCCCCNc1nc(Cl)nc(NC(C)(C)CO)n1,302.17421,[M+H]+,60.0,test,CCCCCCNc1nc(Cl)nc(NC(C)(C)CO)n1 +508542,CCCCCCNc1nc(Cl)nc(NC(C)(C)CO)n1,302.17421,[M+H]+,30.0,test,CCCCCCNc1nc(Cl)nc(NC(C)(C)CO)n1 +508543,CCCCCCNc1nc(Cl)nc(NC(C)(C)CO)n1,302.17421,[M+H]+,20.0,test,CCCCCCNc1nc(Cl)nc(NC(C)(C)CO)n1 +508544,CCCCCCNc1nc(Cl)nc(NC(C)(C)CO)n1,302.17421,[M+H]+,30.0,test,CCCCCCNc1nc(Cl)nc(NC(C)(C)CO)n1 +508545,CCCCCCNc1nc(Cl)nc(NC(C)(C)CO)n1,302.17421,[M+H]+,20.0,test,CCCCCCNc1nc(Cl)nc(NC(C)(C)CO)n1 +508546,CCCCCCNc1nc(Cl)nc(NC(C)(C)CO)n1,302.17421,[M+H]+,60.0,test,CCCCCCNc1nc(Cl)nc(NC(C)(C)CO)n1 +508547,CC(C)CC(C)(CN)NS(=O)(=O)c1cn(C)c(=O)n(C)c1=O,333.1591,[M+H]+,20.0,test,CC(C)CC(C)(CN)NS(=O)(=O)c1cn(C)c(=O)n(C)c1=O +508548,CC(C)CC(C)(CN)NS(=O)(=O)c1cn(C)c(=O)n(C)c1=O,333.1591,[M+H]+,20.0,test,CC(C)CC(C)(CN)NS(=O)(=O)c1cn(C)c(=O)n(C)c1=O +508549,CC(C)CC(C)(CN)NS(=O)(=O)c1cn(C)c(=O)n(C)c1=O,333.1591,[M+H]+,30.0,test,CC(C)CC(C)(CN)NS(=O)(=O)c1cn(C)c(=O)n(C)c1=O +508550,CC(C)CC(C)(CN)NS(=O)(=O)c1cn(C)c(=O)n(C)c1=O,333.1591,[M+H]+,60.0,test,CC(C)CC(C)(CN)NS(=O)(=O)c1cn(C)c(=O)n(C)c1=O +508551,CC(C)CC(C)(CN)NS(=O)(=O)c1cn(C)c(=O)n(C)c1=O,333.1591,[M+H]+,15.0,test,CC(C)CC(C)(CN)NS(=O)(=O)c1cn(C)c(=O)n(C)c1=O +508552,CC(C)CC(C)(CN)NS(=O)(=O)c1cn(C)c(=O)n(C)c1=O,333.1591,[M+H]+,20.0,test,CC(C)CC(C)(CN)NS(=O)(=O)c1cn(C)c(=O)n(C)c1=O +508553,CC(C)CC(C)(CN)NS(=O)(=O)c1cn(C)c(=O)n(C)c1=O,333.1591,[M+H]+,60.0,test,CC(C)CC(C)(CN)NS(=O)(=O)c1cn(C)c(=O)n(C)c1=O +508554,CC(C)CC(C)(CN)NS(=O)(=O)c1cn(C)c(=O)n(C)c1=O,333.1591,[M+H]+,20.0,test,CC(C)CC(C)(CN)NS(=O)(=O)c1cn(C)c(=O)n(C)c1=O +508555,Cc1c(S(=O)(=O)N2CCN(CC(C)(C)O)C(C)C2)c(N)no1,315.14854,[M+H-H2O]+,20.0,test,Cc1onc(N)c1S(=O)(=O)N1CCN(CC(C)(C)O)C(C)C1 +508556,Cc1c(S(=O)(=O)N2CCN(CC(C)(C)O)C(C)C2)c(N)no1,315.14854,[M+H-H2O]+,60.0,test,Cc1onc(N)c1S(=O)(=O)N1CCN(CC(C)(C)O)C(C)C1 +508557,Cc1c(S(=O)(=O)N2CCN(CC(C)(C)O)C(C)C2)c(N)no1,315.14854,[M+H-H2O]+,20.0,test,Cc1onc(N)c1S(=O)(=O)N1CCN(CC(C)(C)O)C(C)C1 +508558,Cc1c(S(=O)(=O)N2CCN(CC(C)(C)O)C(C)C2)c(N)no1,315.14854,[M+H-H2O]+,20.0,test,Cc1onc(N)c1S(=O)(=O)N1CCN(CC(C)(C)O)C(C)C1 +508559,Cc1c(S(=O)(=O)N2CCN(CC(C)(C)O)C(C)C2)c(N)no1,333.1591,[M+H]+,20.0,test,Cc1onc(N)c1S(=O)(=O)N1CCN(CC(C)(C)O)C(C)C1 +508560,Cc1c(S(=O)(=O)N2CCN(CC(C)(C)O)C(C)C2)c(N)no1,333.1591,[M+H]+,20.0,test,Cc1onc(N)c1S(=O)(=O)N1CCN(CC(C)(C)O)C(C)C1 +508561,Cc1c(S(=O)(=O)N2CCN(CC(C)(C)O)C(C)C2)c(N)no1,333.1591,[M+H]+,60.0,test,Cc1onc(N)c1S(=O)(=O)N1CCN(CC(C)(C)O)C(C)C1 +508562,Cc1c(S(=O)(=O)N2CCN(CC(C)(C)O)C(C)C2)c(N)no1,333.1591,[M+H]+,30.0,test,Cc1onc(N)c1S(=O)(=O)N1CCN(CC(C)(C)O)C(C)C1 +508563,Cc1c(S(=O)(=O)N2CCN(CC(C)(C)O)C(C)C2)c(N)no1,333.1591,[M+H]+,20.0,test,Cc1onc(N)c1S(=O)(=O)N1CCN(CC(C)(C)O)C(C)C1 +508564,Cc1c(S(=O)(=O)N2CCN(CC(C)(C)O)C(C)C2)c(N)no1,333.1591,[M+H]+,60.0,test,Cc1onc(N)c1S(=O)(=O)N1CCN(CC(C)(C)O)C(C)C1 +508565,Cc1c(S(=O)(=O)N2CCN(CC(C)(C)O)C(C)C2)c(N)no1,333.1591,[M+H]+,30.0,test,Cc1onc(N)c1S(=O)(=O)N1CCN(CC(C)(C)O)C(C)C1 +508566,Cc1c(S(=O)(=O)N2CCN(CC(C)(C)O)C(C)C2)c(N)no1,333.1591,[M+H]+,20.0,test,Cc1onc(N)c1S(=O)(=O)N1CCN(CC(C)(C)O)C(C)C1 +508567,CCNC(=O)C1CC(C)CCC1C(C)C,212.20089,[M+H]+,20.0,test,CCNC(=O)C1CC(C)CCC1C(C)C +508568,CCNC(=O)C1CC(C)CCC1C(C)C,212.20089,[M+H]+,20.0,test,CCNC(=O)C1CC(C)CCC1C(C)C +508569,CCNC(=O)C1CC(C)CCC1C(C)C,212.20089,[M+H]+,60.0,test,CCNC(=O)C1CC(C)CCC1C(C)C +508570,CCNC(=O)C1CC(C)CCC1C(C)C,212.20089,[M+H]+,15.0,test,CCNC(=O)C1CC(C)CCC1C(C)C +508571,CCNC(=O)C1CC(C)CCC1C(C)C,212.20089,[M+H]+,20.0,test,CCNC(=O)C1CC(C)CCC1C(C)C +508572,CCNC(=O)C1CC(C)CCC1C(C)C,212.20089,[M+H]+,45.0,test,CCNC(=O)C1CC(C)CCC1C(C)C +508573,CCNC(=O)C1CC(C)CCC1C(C)C,212.20089,[M+H]+,60.0,test,CCNC(=O)C1CC(C)CCC1C(C)C +508574,CCNC(=O)C1CC(C)CCC1C(C)C,212.20089,[M+H]+,20.0,test,CCNC(=O)C1CC(C)CCC1C(C)C +508575,CCNC(=O)C1CC(C)CCC1C(C)C,212.20089,[M+H]+,45.0,test,CCNC(=O)C1CC(C)CCC1C(C)C +508576,CCNC(=O)C1CC(C)CCC1C(C)C,234.18283,[M+Na]+,20.0,test,CCNC(=O)C1CC(C)CCC1C(C)C +508577,CCNC(=O)C1CC(C)CCC1C(C)C,234.18283,[M+Na]+,20.0,test,CCNC(=O)C1CC(C)CCC1C(C)C +508578,CCNC(=O)C1CC(C)CCC1C(C)C,234.18283,[M+Na]+,60.0,test,CCNC(=O)C1CC(C)CCC1C(C)C +508579,CCNC(=O)C1CC(C)CCC1C(C)C,234.18283,[M+Na]+,30.0,test,CCNC(=O)C1CC(C)CCC1C(C)C +508580,CCNC(=O)C1CC(C)CCC1C(C)C,234.18283,[M+Na]+,20.0,test,CCNC(=O)C1CC(C)CCC1C(C)C +508581,N[C@](CCCCB(O)O)(CCN1CCCCC1)C(=O)O,285.19911,[M-H]-,20.0,test,N[C@](CCCCB(O)O)(CCN1CCCCC1)C(=O)O +508582,N[C@](CCCCB(O)O)(CCN1CCCCC1)C(=O)O,285.19911,[M-H]-,20.0,test,N[C@](CCCCB(O)O)(CCN1CCCCC1)C(=O)O +508583,N[C@](CCCCB(O)O)(CCN1CCCCC1)C(=O)O,285.19911,[M-H]-,60.0,test,N[C@](CCCCB(O)O)(CCN1CCCCC1)C(=O)O +508584,N[C@](CCCCB(O)O)(CCN1CCCCC1)C(=O)O,251.19254,[M+H-2H2O]+,20.0,test,N[C@](CCCCB(O)O)(CCN1CCCCC1)C(=O)O +508585,N[C@](CCCCB(O)O)(CCN1CCCCC1)C(=O)O,251.19254,[M+H-2H2O]+,20.0,test,N[C@](CCCCB(O)O)(CCN1CCCCC1)C(=O)O +508586,N[C@](CCCCB(O)O)(CCN1CCCCC1)C(=O)O,251.19254,[M+H-2H2O]+,60.0,test,N[C@](CCCCB(O)O)(CCN1CCCCC1)C(=O)O +508587,N[C@](CCCCB(O)O)(CCN1CCCCC1)C(=O)O,251.19254,[M+H-2H2O]+,20.0,test,N[C@](CCCCB(O)O)(CCN1CCCCC1)C(=O)O +508588,N[C@](CCCCB(O)O)(CCN1CCCCC1)C(=O)O,251.19254,[M+H-2H2O]+,45.0,test,N[C@](CCCCB(O)O)(CCN1CCCCC1)C(=O)O +508589,N[C@](CCCCB(O)O)(CCN1CCCCC1)C(=O)O,269.2031,[M+H-H2O]+,30.0,test,N[C@](CCCCB(O)O)(CCN1CCCCC1)C(=O)O +508590,N[C@](CCCCB(O)O)(CCN1CCCCC1)C(=O)O,269.2031,[M+H-H2O]+,30.0,test,N[C@](CCCCB(O)O)(CCN1CCCCC1)C(=O)O +508591,N[C@](CCCCB(O)O)(CCN1CCCCC1)C(=O)O,269.2031,[M+H-H2O]+,20.0,test,N[C@](CCCCB(O)O)(CCN1CCCCC1)C(=O)O +508592,N[C@](CCCCB(O)O)(CCN1CCCCC1)C(=O)O,269.2031,[M+H-H2O]+,60.0,test,N[C@](CCCCB(O)O)(CCN1CCCCC1)C(=O)O +508593,N[C@](CCCCB(O)O)(CCN1CCCCC1)C(=O)O,269.2031,[M+H-H2O]+,30.0,test,N[C@](CCCCB(O)O)(CCN1CCCCC1)C(=O)O +508594,COc1c(F)cc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1,369.99781,[M-H]-,20.0,test,COc1ccc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1F +508595,COc1c(F)cc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1,369.99781,[M-H]-,20.0,test,COc1ccc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1F +508596,COc1c(F)cc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1,369.99781,[M-H]-,60.0,test,COc1ccc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1F +508597,COc1c(F)cc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1,369.99781,[M-H]-,30.0,test,COc1ccc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1F +508598,COc1c(F)cc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1,369.99781,[M-H]-,20.0,test,COc1ccc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1F +508599,COc1c(F)cc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1,369.99781,[M-H]-,30.0,test,COc1ccc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1F +508600,COc1c(F)cc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1,369.99781,[M-H]-,20.0,test,COc1ccc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1F +508601,COc1c(F)cc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1,369.99781,[M-H]-,20.0,test,COc1ccc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1F +508602,COc1c(F)cc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1,369.99781,[M-H]-,20.0,test,COc1ccc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1F +508603,COc1c(F)cc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1,369.99781,[M-H]-,60.0,test,COc1ccc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1F +508604,COc1c(F)cc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1,369.99781,[M-H]-,30.0,test,COc1ccc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1F +508605,COc1c(F)cc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1,369.99781,[M-H]-,20.0,test,COc1ccc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1F +508606,COc1c(F)cc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1,369.99781,[M-H]-,60.0,test,COc1ccc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1F +508607,COc1c(F)cc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1,369.99781,[M-H]-,30.0,test,COc1ccc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1F +508608,COc1c(F)cc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1,369.99781,[M-H]-,20.0,test,COc1ccc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1F +508609,O=C(Nc1ncc(Cl)cc1Cl)c1ccc2c(c1)OCO2,308.98392,[M-H]-,20.0,test,O=C(Nc1ncc(Cl)cc1Cl)c1ccc2c(c1)OCO2 +508610,O=C(Nc1ncc(Cl)cc1Cl)c1ccc2c(c1)OCO2,308.98392,[M-H]-,20.0,test,O=C(Nc1ncc(Cl)cc1Cl)c1ccc2c(c1)OCO2 +508611,O=C(Nc1ncc(Cl)cc1Cl)c1ccc2c(c1)OCO2,310.99847,[M+H]+,20.0,test,O=C(Nc1ncc(Cl)cc1Cl)c1ccc2c(c1)OCO2 +508612,O=C(Nc1ncc(Cl)cc1Cl)c1ccc2c(c1)OCO2,310.99847,[M+H]+,20.0,test,O=C(Nc1ncc(Cl)cc1Cl)c1ccc2c(c1)OCO2 +508613,O=C(Nc1ncc(Cl)cc1Cl)c1ccc2c(c1)OCO2,310.99847,[M+H]+,60.0,test,O=C(Nc1ncc(Cl)cc1Cl)c1ccc2c(c1)OCO2 +508614,O=C(Nc1ncc(Cl)cc1Cl)c1ccc2c(c1)OCO2,310.99847,[M+H]+,30.0,test,O=C(Nc1ncc(Cl)cc1Cl)c1ccc2c(c1)OCO2 +508615,O=C(Nc1ncc(Cl)cc1Cl)c1ccc2c(c1)OCO2,310.99847,[M+H]+,20.0,test,O=C(Nc1ncc(Cl)cc1Cl)c1ccc2c(c1)OCO2 +508616,Clc1cccc(Cl)c1CSc1nnc(-c2nccnc2)s1,354.96402,[M+H]+,20.0,test,Clc1cccc(Cl)c1CSc1nnc(-c2cnccn2)s1 +508617,Clc1cccc(Cl)c1CSc1nnc(-c2nccnc2)s1,354.96402,[M+H]+,20.0,test,Clc1cccc(Cl)c1CSc1nnc(-c2cnccn2)s1 +508618,Clc1cccc(Cl)c1CSc1nnc(-c2nccnc2)s1,354.96402,[M+H]+,60.0,test,Clc1cccc(Cl)c1CSc1nnc(-c2cnccn2)s1 +508619,Clc1cccc(Cl)c1CSc1nnc(-c2nccnc2)s1,354.96402,[M+H]+,30.0,test,Clc1cccc(Cl)c1CSc1nnc(-c2cnccn2)s1 +508620,Clc1cccc(Cl)c1CSc1nnc(-c2nccnc2)s1,354.96402,[M+H]+,20.0,test,Clc1cccc(Cl)c1CSc1nnc(-c2cnccn2)s1 +508621,Clc1cccc(Cl)c1CSc1nnc(-c2nccnc2)s1,354.96402,[M+H]+,60.0,test,Clc1cccc(Cl)c1CSc1nnc(-c2cnccn2)s1 +508622,Clc1cccc(Cl)c1CSc1nnc(-c2nccnc2)s1,354.96402,[M+H]+,30.0,test,Clc1cccc(Cl)c1CSc1nnc(-c2cnccn2)s1 +508623,Clc1cccc(Cl)c1CSc1nnc(-c2nccnc2)s1,354.96402,[M+H]+,20.0,test,Clc1cccc(Cl)c1CSc1nnc(-c2cnccn2)s1 +508624,O=C(Nc1cc(Cl)cc(Cl)c1)Nc1cc(Cl)cc(Cl)c1,346.9318,[M-H]-,20.0,test,O=C(Nc1cc(Cl)cc(Cl)c1)Nc1cc(Cl)cc(Cl)c1 +508625,O=C(Nc1cc(Cl)cc(Cl)c1)Nc1cc(Cl)cc(Cl)c1,346.9318,[M-H]-,20.0,test,O=C(Nc1cc(Cl)cc(Cl)c1)Nc1cc(Cl)cc(Cl)c1 +508626,O=C(Nc1cc(Cl)cc(Cl)c1)Nc1cc(Cl)cc(Cl)c1,346.9318,[M-H]-,60.0,test,O=C(Nc1cc(Cl)cc(Cl)c1)Nc1cc(Cl)cc(Cl)c1 +508627,O=C(Nc1cc(Cl)cc(Cl)c1)Nc1cc(Cl)cc(Cl)c1,346.9318,[M-H]-,15.0,test,O=C(Nc1cc(Cl)cc(Cl)c1)Nc1cc(Cl)cc(Cl)c1 +508628,O=C(Nc1cc(Cl)cc(Cl)c1)Nc1cc(Cl)cc(Cl)c1,346.9318,[M-H]-,20.0,test,O=C(Nc1cc(Cl)cc(Cl)c1)Nc1cc(Cl)cc(Cl)c1 +508629,O=C(Nc1cc(Cl)cc(Cl)c1)Nc1cc(Cl)cc(Cl)c1,346.9318,[M-H]-,60.0,test,O=C(Nc1cc(Cl)cc(Cl)c1)Nc1cc(Cl)cc(Cl)c1 +508630,O=C(Nc1cc(Cl)cc(Cl)c1)Nc1cc(Cl)cc(Cl)c1,346.9318,[M-H]-,15.0,test,O=C(Nc1cc(Cl)cc(Cl)c1)Nc1cc(Cl)cc(Cl)c1 +508631,O=C(Nc1cc(Cl)cc(Cl)c1)Nc1cc(Cl)cc(Cl)c1,346.9318,[M-H]-,20.0,test,O=C(Nc1cc(Cl)cc(Cl)c1)Nc1cc(Cl)cc(Cl)c1 +508632,O=C(Nc1cc(Cl)cc(Cl)c1)Nc1cc(Cl)cc(Cl)c1,382.90848,[M+Cl]-,20.0,test,O=C(Nc1cc(Cl)cc(Cl)c1)Nc1cc(Cl)cc(Cl)c1 +508633,O=C(Nc1cc(Cl)cc(Cl)c1)Nc1cc(Cl)cc(Cl)c1,382.90848,[M+Cl]-,20.0,test,O=C(Nc1cc(Cl)cc(Cl)c1)Nc1cc(Cl)cc(Cl)c1 +508634,O=C(Nc1cc(Cl)cc(Cl)c1)Nc1cc(Cl)cc(Cl)c1,382.90848,[M+Cl]-,15.0,test,O=C(Nc1cc(Cl)cc(Cl)c1)Nc1cc(Cl)cc(Cl)c1 +508635,O=C(Nc1cc(Cl)cc(Cl)c1)Nc1cc(Cl)cc(Cl)c1,382.90848,[M+Cl]-,20.0,test,O=C(Nc1cc(Cl)cc(Cl)c1)Nc1cc(Cl)cc(Cl)c1 +508636,O=C(Nc1cc(Cl)cc(Cl)c1)Nc1cc(Cl)cc(Cl)c1,392.93728,[M+FA]-,20.0,test,O=C(Nc1cc(Cl)cc(Cl)c1)Nc1cc(Cl)cc(Cl)c1 +508637,O=C(Nc1cc(Cl)cc(Cl)c1)Nc1cc(Cl)cc(Cl)c1,392.93728,[M+FA]-,20.0,test,O=C(Nc1cc(Cl)cc(Cl)c1)Nc1cc(Cl)cc(Cl)c1 +508638,O=C(Nc1cc(Cl)cc(Cl)c1)Nc1cc(Cl)cc(Cl)c1,392.93728,[M+FA]-,60.0,test,O=C(Nc1cc(Cl)cc(Cl)c1)Nc1cc(Cl)cc(Cl)c1 +508639,O=C(Nc1cc(Cl)cc(Cl)c1)Nc1cc(Cl)cc(Cl)c1,392.93728,[M+FA]-,15.0,test,O=C(Nc1cc(Cl)cc(Cl)c1)Nc1cc(Cl)cc(Cl)c1 +508640,O=C(Nc1cc(Cl)cc(Cl)c1)Nc1cc(Cl)cc(Cl)c1,392.93728,[M+FA]-,20.0,test,O=C(Nc1cc(Cl)cc(Cl)c1)Nc1cc(Cl)cc(Cl)c1 +508641,O=C(Nc1cc(Cl)cc(Cl)c1)Nc1cc(Cl)cc(Cl)c1,392.93728,[M+FA]-,60.0,test,O=C(Nc1cc(Cl)cc(Cl)c1)Nc1cc(Cl)cc(Cl)c1 +508642,O=C(Nc1cc(Cl)cc(Cl)c1)Nc1cc(Cl)cc(Cl)c1,392.93728,[M+FA]-,15.0,test,O=C(Nc1cc(Cl)cc(Cl)c1)Nc1cc(Cl)cc(Cl)c1 +508643,O=C(Nc1cc(Cl)cc(Cl)c1)Nc1cc(Cl)cc(Cl)c1,392.93728,[M+FA]-,20.0,test,O=C(Nc1cc(Cl)cc(Cl)c1)Nc1cc(Cl)cc(Cl)c1 +508644,O=C(Nc1nc2c(Cl)cccc2s1)c1ccc[nH]c1=O,303.9953,[M-H]-,20.0,test,O=C(Nc1nc2c(Cl)cccc2s1)c1ccc[nH]c1=O +508645,O=C(Nc1nc2c(Cl)cccc2s1)c1ccc[nH]c1=O,303.9953,[M-H]-,20.0,test,O=C(Nc1nc2c(Cl)cccc2s1)c1ccc[nH]c1=O +508646,O=C(Nc1nc2c(Cl)cccc2s1)c1ccc[nH]c1=O,303.9953,[M-H]-,45.0,test,O=C(Nc1nc2c(Cl)cccc2s1)c1ccc[nH]c1=O +508647,O=C(Nc1nc2c(Cl)cccc2s1)c1ccc[nH]c1=O,303.9953,[M-H]-,60.0,test,O=C(Nc1nc2c(Cl)cccc2s1)c1ccc[nH]c1=O +508648,O=C(Nc1nc2c(Cl)cccc2s1)c1ccc[nH]c1=O,303.9953,[M-H]-,20.0,test,O=C(Nc1nc2c(Cl)cccc2s1)c1ccc[nH]c1=O +508649,O=C(Nc1nc2c(Cl)cccc2s1)c1ccc[nH]c1=O,303.9953,[M-H]-,45.0,test,O=C(Nc1nc2c(Cl)cccc2s1)c1ccc[nH]c1=O +508650,O=C(Nc1nc2c(Cl)cccc2s1)c1ccc[nH]c1=O,303.9953,[M-H]-,20.0,test,O=C(Nc1nc2c(Cl)cccc2s1)c1ccc[nH]c1=O +508651,O=C(Nc1nc2c(Cl)cccc2s1)c1ccc[nH]c1=O,303.9953,[M-H]-,60.0,test,O=C(Nc1nc2c(Cl)cccc2s1)c1ccc[nH]c1=O +508652,O=C1c2ccccc2C(=O)N1CSc1ccc(Cl)nn1,306.00985,[M+H]+,20.0,test,O=C1c2ccccc2C(=O)N1CSc1ccc(Cl)nn1 +508653,O=C1c2ccccc2C(=O)N1CSc1ccc(Cl)nn1,306.00985,[M+H]+,20.0,test,O=C1c2ccccc2C(=O)N1CSc1ccc(Cl)nn1 +508654,O=C1c2ccccc2C(=O)N1CSc1ccc(Cl)nn1,306.00985,[M+H]+,60.0,test,O=C1c2ccccc2C(=O)N1CSc1ccc(Cl)nn1 +508655,O=C1c2ccccc2C(=O)N1CSc1ccc(Cl)nn1,306.00985,[M+H]+,15.0,test,O=C1c2ccccc2C(=O)N1CSc1ccc(Cl)nn1 +508656,O=C1c2ccccc2C(=O)N1CSc1ccc(Cl)nn1,306.00985,[M+H]+,20.0,test,O=C1c2ccccc2C(=O)N1CSc1ccc(Cl)nn1 +508657,O=C(Nc1nc2c(Cl)cccc2s1)c1ccc[nH]c1=O,306.00985,[M+H]+,20.0,test,O=C(Nc1nc2c(Cl)cccc2s1)c1ccc[nH]c1=O +508658,O=C(Nc1nc2c(Cl)cccc2s1)c1ccc[nH]c1=O,306.00985,[M+H]+,20.0,test,O=C(Nc1nc2c(Cl)cccc2s1)c1ccc[nH]c1=O +508659,O=C(Nc1nc2c(Cl)cccc2s1)c1ccc[nH]c1=O,306.00985,[M+H]+,60.0,test,O=C(Nc1nc2c(Cl)cccc2s1)c1ccc[nH]c1=O +508660,O=C(Nc1nc2c(Cl)cccc2s1)c1ccc[nH]c1=O,306.00985,[M+H]+,30.0,test,O=C(Nc1nc2c(Cl)cccc2s1)c1ccc[nH]c1=O +508661,O=C(Nc1nc2c(Cl)cccc2s1)c1ccc[nH]c1=O,306.00985,[M+H]+,20.0,test,O=C(Nc1nc2c(Cl)cccc2s1)c1ccc[nH]c1=O +508662,O=c1c2c(O)cc(O)cc2oc2c(O)ccc(O)c12,259.02481,[M-H]-,20.0,test,O=c1c2c(O)cc(O)cc2oc2c(O)ccc(O)c12 +508663,O=c1c2c(O)cc(O)cc2oc2c(O)ccc(O)c12,259.02481,[M-H]-,20.0,test,O=c1c2c(O)cc(O)cc2oc2c(O)ccc(O)c12 +508664,O=c1c2c(O)cc(O)cc2oc2c(O)ccc(O)c12,259.02481,[M-H]-,60.0,test,O=c1c2c(O)cc(O)cc2oc2c(O)ccc(O)c12 +508665,O=c1c2c(O)cc(O)cc2oc2c(O)ccc(O)c12,259.02481,[M-H]-,20.0,test,O=c1c2c(O)cc(O)cc2oc2c(O)ccc(O)c12 +508666,O=c1c2c(O)cc(O)cc2oc2c(O)ccc(O)c12,259.02481,[M-H]-,20.0,test,O=c1c2c(O)cc(O)cc2oc2c(O)ccc(O)c12 +508667,O=c1c2c(O)cc(O)cc2oc2c(O)ccc(O)c12,259.02481,[M-H]-,60.0,test,O=c1c2c(O)cc(O)cc2oc2c(O)ccc(O)c12 +508668,O=c1c2cc(O)c(O)cc2oc2cc(O)cc(O)c12,259.02481,[M-H]-,20.0,test,O=c1c2cc(O)c(O)cc2oc2cc(O)cc(O)c12 +508669,O=c1c2cc(O)c(O)cc2oc2cc(O)cc(O)c12,259.02481,[M-H]-,20.0,test,O=c1c2cc(O)c(O)cc2oc2cc(O)cc(O)c12 +508670,O=c1c2cc(O)c(O)cc2oc2cc(O)cc(O)c12,259.02481,[M-H]-,60.0,test,O=c1c2cc(O)c(O)cc2oc2cc(O)cc(O)c12 +508671,O=c1c2cc(O)c(O)cc2oc2cc(O)cc(O)c12,259.02481,[M-H]-,20.0,test,O=c1c2cc(O)c(O)cc2oc2cc(O)cc(O)c12 +508672,O=c1c2cc(O)c(O)cc2oc2cc(O)cc(O)c12,259.02481,[M-H]-,20.0,test,O=c1c2cc(O)c(O)cc2oc2cc(O)cc(O)c12 +508673,O=c1c2cc(O)c(O)cc2oc2cc(O)cc(O)c12,259.02481,[M-H]-,60.0,test,O=c1c2cc(O)c(O)cc2oc2cc(O)cc(O)c12 +508674,O=c1c2cc(O)c(O)cc2oc2cc(O)cc(O)c12,261.03936,[M+H]+,20.0,test,O=c1c2cc(O)c(O)cc2oc2cc(O)cc(O)c12 +508675,O=c1c2cc(O)c(O)cc2oc2cc(O)cc(O)c12,261.03936,[M+H]+,20.0,test,O=c1c2cc(O)c(O)cc2oc2cc(O)cc(O)c12 +508676,O=c1c2cc(O)c(O)cc2oc2cc(O)cc(O)c12,261.03936,[M+H]+,60.0,test,O=c1c2cc(O)c(O)cc2oc2cc(O)cc(O)c12 +508677,O=c1c2cc(O)c(O)cc2oc2cc(O)cc(O)c12,261.03936,[M+H]+,20.0,test,O=c1c2cc(O)c(O)cc2oc2cc(O)cc(O)c12 +508678,O=c1c2cc(O)c(O)cc2oc2cc(O)cc(O)c12,261.03936,[M+H]+,20.0,test,O=c1c2cc(O)c(O)cc2oc2cc(O)cc(O)c12 +508679,O=c1c2cc(O)c(O)cc2oc2cc(O)cc(O)c12,261.03936,[M+H]+,60.0,test,O=c1c2cc(O)c(O)cc2oc2cc(O)cc(O)c12 +508680,O=C(O)c1c(O)c(Br)cc(-c2ccccc2)c1,290.96623,[M-H]-,20.0,test,O=C(O)c1cc(-c2ccccc2)cc(Br)c1O +508681,O=C(O)c1c(O)c(Br)cc(-c2ccccc2)c1,290.96623,[M-H]-,20.0,test,O=C(O)c1cc(-c2ccccc2)cc(Br)c1O +508682,O=C(O)c1c(O)c(Br)cc(-c2ccccc2)c1,290.96623,[M-H]-,60.0,test,O=C(O)c1cc(-c2ccccc2)cc(Br)c1O +508683,O=C(O)c1c(O)c(Br)cc(-c2ccccc2)c1,290.96623,[M-H]-,30.0,test,O=C(O)c1cc(-c2ccccc2)cc(Br)c1O +508684,O=C(O)c1c(O)c(Br)cc(-c2ccccc2)c1,290.96623,[M-H]-,20.0,test,O=C(O)c1cc(-c2ccccc2)cc(Br)c1O +508685,O=C(O)c1c(O)c(Br)cc(-c2ccccc2)c1,290.96623,[M-H]-,60.0,test,O=C(O)c1cc(-c2ccccc2)cc(Br)c1O +508686,O=C(O)c1c(O)c(Br)cc(-c2ccccc2)c1,290.96623,[M-H]-,30.0,test,O=C(O)c1cc(-c2ccccc2)cc(Br)c1O +508687,O=C(O)c1c(O)c(Br)cc(-c2ccccc2)c1,290.96623,[M-H]-,20.0,test,O=C(O)c1cc(-c2ccccc2)cc(Br)c1O +508688,O=C(Nc1ccc(F)cc1)Nc1cc([N+](=O)[O-])c(Cl)cc1,308.02437,[M-H]-,20.0,test,O=C(Nc1ccc(F)cc1)Nc1ccc(Cl)c([N+](=O)[O-])c1 +508689,O=C(Nc1ccc(F)cc1)Nc1cc([N+](=O)[O-])c(Cl)cc1,308.02437,[M-H]-,20.0,test,O=C(Nc1ccc(F)cc1)Nc1ccc(Cl)c([N+](=O)[O-])c1 +508690,O=C(Nc1ccc(F)cc1)Nc1cc([N+](=O)[O-])c(Cl)cc1,308.02437,[M-H]-,60.0,test,O=C(Nc1ccc(F)cc1)Nc1ccc(Cl)c([N+](=O)[O-])c1 +508691,O=C(Nc1ccc(F)cc1)Nc1cc([N+](=O)[O-])c(Cl)cc1,308.02437,[M-H]-,15.0,test,O=C(Nc1ccc(F)cc1)Nc1ccc(Cl)c([N+](=O)[O-])c1 +508692,O=C(Nc1ccc(F)cc1)Nc1cc([N+](=O)[O-])c(Cl)cc1,344.00105,[M+Cl]-,20.0,test,O=C(Nc1ccc(F)cc1)Nc1ccc(Cl)c([N+](=O)[O-])c1 +508693,O=C(Nc1ccc(F)cc1)Nc1cc([N+](=O)[O-])c(Cl)cc1,344.00105,[M+Cl]-,20.0,test,O=C(Nc1ccc(F)cc1)Nc1ccc(Cl)c([N+](=O)[O-])c1 +508694,O=C(Nc1ccc(F)cc1)Nc1cc([N+](=O)[O-])c(Cl)cc1,344.00105,[M+Cl]-,60.0,test,O=C(Nc1ccc(F)cc1)Nc1ccc(Cl)c([N+](=O)[O-])c1 +508695,O=C(Nc1ccc(F)cc1)Nc1cc([N+](=O)[O-])c(Cl)cc1,344.00105,[M+Cl]-,15.0,test,O=C(Nc1ccc(F)cc1)Nc1ccc(Cl)c([N+](=O)[O-])c1 +508696,O=C(Nc1ccc(F)cc1)Nc1cc([N+](=O)[O-])c(Cl)cc1,344.00105,[M+Cl]-,20.0,test,O=C(Nc1ccc(F)cc1)Nc1ccc(Cl)c([N+](=O)[O-])c1 +508697,O=C(Nc1ccc(F)cc1)Nc1cc([N+](=O)[O-])c(Cl)cc1,354.02985,[M+FA]-,20.0,test,O=C(Nc1ccc(F)cc1)Nc1ccc(Cl)c([N+](=O)[O-])c1 +508698,O=C(Nc1ccc(F)cc1)Nc1cc([N+](=O)[O-])c(Cl)cc1,354.02985,[M+FA]-,20.0,test,O=C(Nc1ccc(F)cc1)Nc1ccc(Cl)c([N+](=O)[O-])c1 +508699,O=C(Nc1ccc(F)cc1)Nc1cc([N+](=O)[O-])c(Cl)cc1,354.02985,[M+FA]-,60.0,test,O=C(Nc1ccc(F)cc1)Nc1ccc(Cl)c([N+](=O)[O-])c1 +508700,O=C(Nc1ccc(F)cc1)Nc1cc([N+](=O)[O-])c(Cl)cc1,354.02985,[M+FA]-,15.0,test,O=C(Nc1ccc(F)cc1)Nc1ccc(Cl)c([N+](=O)[O-])c1 +508701,O=C(Nc1ccc(F)cc1)Nc1cc([N+](=O)[O-])c(Cl)cc1,354.02985,[M+FA]-,20.0,test,O=C(Nc1ccc(F)cc1)Nc1ccc(Cl)c([N+](=O)[O-])c1 +508702,O=C(Nc1ccc(F)cc1)Nc1cc([N+](=O)[O-])c(Cl)cc1,354.02985,[M+FA]-,60.0,test,O=C(Nc1ccc(F)cc1)Nc1ccc(Cl)c([N+](=O)[O-])c1 +508703,O=C(Nc1ccc(F)cc1)Nc1cc([N+](=O)[O-])c(Cl)cc1,354.02985,[M+FA]-,15.0,test,O=C(Nc1ccc(F)cc1)Nc1ccc(Cl)c([N+](=O)[O-])c1 +508704,O=C(Nc1ccc(F)cc1)Nc1cc([N+](=O)[O-])c(Cl)cc1,354.02985,[M+FA]-,20.0,test,O=C(Nc1ccc(F)cc1)Nc1ccc(Cl)c([N+](=O)[O-])c1 +508705,COC(=O)c1nccnc1NC(=O)c1c(F)ccc(Cl)c1,310.03892,[M+H]+,20.0,test,COC(=O)c1nccnc1NC(=O)c1cc(Cl)ccc1F +508706,COC(=O)c1nccnc1NC(=O)c1c(F)ccc(Cl)c1,310.03892,[M+H]+,20.0,test,COC(=O)c1nccnc1NC(=O)c1cc(Cl)ccc1F +508707,COC(=O)c1nccnc1NC(=O)c1c(F)ccc(Cl)c1,310.03892,[M+H]+,60.0,test,COC(=O)c1nccnc1NC(=O)c1cc(Cl)ccc1F +508708,COC(=O)c1nccnc1NC(=O)c1c(F)ccc(Cl)c1,310.03892,[M+H]+,30.0,test,COC(=O)c1nccnc1NC(=O)c1cc(Cl)ccc1F +508709,COC(=O)c1nccnc1NC(=O)c1c(F)ccc(Cl)c1,310.03892,[M+H]+,20.0,test,COC(=O)c1nccnc1NC(=O)c1cc(Cl)ccc1F +508710,COC(=O)c1nccnc1NC(=O)c1cc(Cl)ccc1F,310.03892,[M+H]+,20.0,test,COC(=O)c1nccnc1NC(=O)c1cc(Cl)ccc1F +508711,COC(=O)c1nccnc1NC(=O)c1cc(Cl)ccc1F,310.03892,[M+H]+,20.0,test,COC(=O)c1nccnc1NC(=O)c1cc(Cl)ccc1F +508712,COC(=O)c1nccnc1NC(=O)c1cc(Cl)ccc1F,310.03892,[M+H]+,60.0,test,COC(=O)c1nccnc1NC(=O)c1cc(Cl)ccc1F +508713,COC(=O)c1nccnc1NC(=O)c1cc(Cl)ccc1F,310.03892,[M+H]+,15.0,test,COC(=O)c1nccnc1NC(=O)c1cc(Cl)ccc1F +508714,COC(=O)c1nccnc1NC(=O)c1cc(Cl)ccc1F,310.03892,[M+H]+,20.0,test,COC(=O)c1nccnc1NC(=O)c1cc(Cl)ccc1F +508715,O=C(O)c1cn(C2CC2)c2cc(Cl)c(F)cc2c1=O,282.03278,[M+H]+,20.0,test,O=C(O)c1cn(C2CC2)c2cc(Cl)c(F)cc2c1=O +508716,O=C(O)c1cn(C2CC2)c2cc(Cl)c(F)cc2c1=O,282.03278,[M+H]+,20.0,test,O=C(O)c1cn(C2CC2)c2cc(Cl)c(F)cc2c1=O +508717,O=C(O)c1cn(C2CC2)c2cc(Cl)c(F)cc2c1=O,282.03278,[M+H]+,60.0,test,O=C(O)c1cn(C2CC2)c2cc(Cl)c(F)cc2c1=O +508718,O=C(O)c1cn(C2CC2)c2cc(Cl)c(F)cc2c1=O,282.03278,[M+H]+,15.0,test,O=C(O)c1cn(C2CC2)c2cc(Cl)c(F)cc2c1=O +508719,O=C(O)c1cn(C2CC2)c2cc(Cl)c(F)cc2c1=O,282.03278,[M+H]+,20.0,test,O=C(O)c1cn(C2CC2)c2cc(Cl)c(F)cc2c1=O +508720,O=C(O)c1cn(C2CC2)c2cc(Cl)c(F)cc2c1=O,282.03278,[M+H]+,45.0,test,O=C(O)c1cn(C2CC2)c2cc(Cl)c(F)cc2c1=O +508721,O=C(O)c1cn(C2CC2)c2cc(Cl)c(F)cc2c1=O,282.03278,[M+H]+,60.0,test,O=C(O)c1cn(C2CC2)c2cc(Cl)c(F)cc2c1=O +508722,O=C(O)c1cn(C2CC2)c2cc(Cl)c(F)cc2c1=O,282.03278,[M+H]+,20.0,test,O=C(O)c1cn(C2CC2)c2cc(Cl)c(F)cc2c1=O +508723,CNc1ncc(-c2nnnn2-c2ccc(F)cc2)c(C(F)(F)F)n1,338.07828,[M-H]-,20.0,test,CNc1ncc(-c2nnnn2-c2ccc(F)cc2)c(C(F)(F)F)n1 +508724,CNc1ncc(-c2nnnn2-c2ccc(F)cc2)c(C(F)(F)F)n1,338.07828,[M-H]-,20.0,test,CNc1ncc(-c2nnnn2-c2ccc(F)cc2)c(C(F)(F)F)n1 +508725,CNc1ncc(-c2nnnn2-c2ccc(F)cc2)c(C(F)(F)F)n1,338.07828,[M-H]-,60.0,test,CNc1ncc(-c2nnnn2-c2ccc(F)cc2)c(C(F)(F)F)n1 +508726,CNc1ncc(-c2nnnn2-c2ccc(F)cc2)c(C(F)(F)F)n1,338.07828,[M-H]-,30.0,test,CNc1ncc(-c2nnnn2-c2ccc(F)cc2)c(C(F)(F)F)n1 +508727,CNc1ncc(-c2nnnn2-c2ccc(F)cc2)c(C(F)(F)F)n1,338.07828,[M-H]-,20.0,test,CNc1ncc(-c2nnnn2-c2ccc(F)cc2)c(C(F)(F)F)n1 +508728,CNc1ncc(-c2nnnn2-c2ccc(F)cc2)c(C(F)(F)F)n1,338.07828,[M-H]-,30.0,test,CNc1ncc(-c2nnnn2-c2ccc(F)cc2)c(C(F)(F)F)n1 +508729,CNc1ncc(-c2nnnn2-c2ccc(F)cc2)c(C(F)(F)F)n1,338.07828,[M-H]-,20.0,test,CNc1ncc(-c2nnnn2-c2ccc(F)cc2)c(C(F)(F)F)n1 +508730,CNc1ncc(-c2nnnn2-c2ccc(F)cc2)c(C(F)(F)F)n1,338.07828,[M-H]-,60.0,test,CNc1ncc(-c2nnnn2-c2ccc(F)cc2)c(C(F)(F)F)n1 +508731,CNc1ncc(-c2nnnn2-c2ccc(F)cc2)c(C(F)(F)F)n1,340.09283,[M+H]+,20.0,test,CNc1ncc(-c2nnnn2-c2ccc(F)cc2)c(C(F)(F)F)n1 +508732,CNc1ncc(-c2nnnn2-c2ccc(F)cc2)c(C(F)(F)F)n1,340.09283,[M+H]+,20.0,test,CNc1ncc(-c2nnnn2-c2ccc(F)cc2)c(C(F)(F)F)n1 +508733,CNc1ncc(-c2nnnn2-c2ccc(F)cc2)c(C(F)(F)F)n1,340.09283,[M+H]+,60.0,test,CNc1ncc(-c2nnnn2-c2ccc(F)cc2)c(C(F)(F)F)n1 +508734,CNc1ncc(-c2nnnn2-c2ccc(F)cc2)c(C(F)(F)F)n1,340.09283,[M+H]+,30.0,test,CNc1ncc(-c2nnnn2-c2ccc(F)cc2)c(C(F)(F)F)n1 +508735,CNc1ncc(-c2nnnn2-c2ccc(F)cc2)c(C(F)(F)F)n1,340.09283,[M+H]+,20.0,test,CNc1ncc(-c2nnnn2-c2ccc(F)cc2)c(C(F)(F)F)n1 +508736,CNc1ncc(-c2nnnn2-c2ccc(F)cc2)c(C(F)(F)F)n1,340.09283,[M+H]+,30.0,test,CNc1ncc(-c2nnnn2-c2ccc(F)cc2)c(C(F)(F)F)n1 +508737,CNc1ncc(-c2nnnn2-c2ccc(F)cc2)c(C(F)(F)F)n1,340.09283,[M+H]+,20.0,test,CNc1ncc(-c2nnnn2-c2ccc(F)cc2)c(C(F)(F)F)n1 +508738,CNc1ncc(-c2nnnn2-c2ccc(F)cc2)c(C(F)(F)F)n1,340.09283,[M+H]+,60.0,test,CNc1ncc(-c2nnnn2-c2ccc(F)cc2)c(C(F)(F)F)n1 +508739,NC(=O)Cn1cnc2c(snc2-c2ccc(F)cc2)c1=O,303.03575,[M-H]-,20.0,test,NC(=O)Cn1cnc2c(-c3ccc(F)cc3)nsc2c1=O +508740,NC(=O)Cn1cnc2c(snc2-c2ccc(F)cc2)c1=O,303.03575,[M-H]-,20.0,test,NC(=O)Cn1cnc2c(-c3ccc(F)cc3)nsc2c1=O +508741,NC(=O)Cn1cnc2c(snc2-c2ccc(F)cc2)c1=O,303.03575,[M-H]-,60.0,test,NC(=O)Cn1cnc2c(-c3ccc(F)cc3)nsc2c1=O +508742,NC(=O)Cn1cnc2c(snc2-c2ccc(F)cc2)c1=O,303.03575,[M-H]-,15.0,test,NC(=O)Cn1cnc2c(-c3ccc(F)cc3)nsc2c1=O +508743,NC(=O)Cn1cnc2c(snc2-c2ccc(F)cc2)c1=O,303.03575,[M-H]-,20.0,test,NC(=O)Cn1cnc2c(-c3ccc(F)cc3)nsc2c1=O +508744,NC(=O)Cn1cnc2c(snc2-c2ccc(F)cc2)c1=O,339.01243,[M+Cl]-,20.0,test,NC(=O)Cn1cnc2c(-c3ccc(F)cc3)nsc2c1=O +508745,NC(=O)Cn1cnc2c(snc2-c2ccc(F)cc2)c1=O,339.01243,[M+Cl]-,60.0,test,NC(=O)Cn1cnc2c(-c3ccc(F)cc3)nsc2c1=O +508746,NC(=O)Cn1cnc2c(snc2-c2ccc(F)cc2)c1=O,339.01243,[M+Cl]-,15.0,test,NC(=O)Cn1cnc2c(-c3ccc(F)cc3)nsc2c1=O +508747,NC(=O)Cn1cnc2c(snc2-c2ccc(F)cc2)c1=O,349.04123,[M+FA]-,20.0,test,NC(=O)Cn1cnc2c(-c3ccc(F)cc3)nsc2c1=O +508748,NC(=O)Cn1cnc2c(snc2-c2ccc(F)cc2)c1=O,349.04123,[M+FA]-,20.0,test,NC(=O)Cn1cnc2c(-c3ccc(F)cc3)nsc2c1=O +508749,NC(=O)Cn1cnc2c(snc2-c2ccc(F)cc2)c1=O,349.04123,[M+FA]-,60.0,test,NC(=O)Cn1cnc2c(-c3ccc(F)cc3)nsc2c1=O +508750,NC(=O)Cn1cnc2c(snc2-c2ccc(F)cc2)c1=O,349.04123,[M+FA]-,15.0,test,NC(=O)Cn1cnc2c(-c3ccc(F)cc3)nsc2c1=O +508751,NC(=O)Cn1cnc2c(snc2-c2ccc(F)cc2)c1=O,349.04123,[M+FA]-,20.0,test,NC(=O)Cn1cnc2c(-c3ccc(F)cc3)nsc2c1=O +508752,NC(=O)Cn1cnc2c(snc2-c2ccc(F)cc2)c1=O,305.0503,[M+H]+,30.0,test,NC(=O)Cn1cnc2c(-c3ccc(F)cc3)nsc2c1=O +508753,NC(=O)Cn1cnc2c(snc2-c2ccc(F)cc2)c1=O,305.0503,[M+H]+,30.0,test,NC(=O)Cn1cnc2c(-c3ccc(F)cc3)nsc2c1=O +508754,NC(=O)Cn1cnc2c(snc2-c2ccc(F)cc2)c1=O,305.0503,[M+H]+,30.0,test,NC(=O)Cn1cnc2c(-c3ccc(F)cc3)nsc2c1=O +508755,NC(=O)Cn1cnc2c(snc2-c2ccc(F)cc2)c1=O,305.0503,[M+H]+,30.0,test,NC(=O)Cn1cnc2c(-c3ccc(F)cc3)nsc2c1=O +508756,O=c1c2ccccc2[se]n1-c1ccccc1,275.99221,[M+H]+,45.0,test,O=c1c2ccccc2[se]n1-c1ccccc1 +508757,O=c1c2ccccc2[se]n1-c1ccccc1,275.99221,[M+H]+,45.0,test,O=c1c2ccccc2[se]n1-c1ccccc1 +508758,O=c1c2ccccc2[se]n1-c1ccccc1,275.99221,[M+H]+,60.0,test,O=c1c2ccccc2[se]n1-c1ccccc1 +508759,O=c1c2ccccc2[se]n1-c1ccccc1,275.99221,[M+H]+,20.0,test,O=c1c2ccccc2[se]n1-c1ccccc1 +508760,O=c1c2ccccc2[se]n1-c1ccccc1,275.99221,[M+H]+,45.0,test,O=c1c2ccccc2[se]n1-c1ccccc1 +508761,O=C(NCc1ccc(-c2ccsc2)o1)c1ccc(Cl)s1,321.97687,[M-H]-,20.0,test,O=C(NCc1ccc(-c2ccsc2)o1)c1ccc(Cl)s1 +508762,O=C(NCc1ccc(-c2ccsc2)o1)c1ccc(Cl)s1,321.97687,[M-H]-,20.0,test,O=C(NCc1ccc(-c2ccsc2)o1)c1ccc(Cl)s1 +508763,O=C(NCc1ccc(-c2ccsc2)o1)c1ccc(Cl)s1,321.97687,[M-H]-,60.0,test,O=C(NCc1ccc(-c2ccsc2)o1)c1ccc(Cl)s1 +508764,O=C(NCc1ccc(-c2ccsc2)o1)c1ccc(Cl)s1,321.97687,[M-H]-,30.0,test,O=C(NCc1ccc(-c2ccsc2)o1)c1ccc(Cl)s1 +508765,O=C(NCc1ccc(-c2ccsc2)o1)c1ccc(Cl)s1,321.97687,[M-H]-,20.0,test,O=C(NCc1ccc(-c2ccsc2)o1)c1ccc(Cl)s1 +508766,O=C(O)c1ccccc1Nc1c(C(=O)O)ccc(Cl)c1,290.02256,[M-H]-,20.0,test,O=C(O)c1ccccc1Nc1cc(Cl)ccc1C(=O)O +508767,O=C(O)c1ccccc1Nc1c(C(=O)O)ccc(Cl)c1,290.02256,[M-H]-,20.0,test,O=C(O)c1ccccc1Nc1cc(Cl)ccc1C(=O)O +508768,O=C(O)c1ccccc1Nc1c(C(=O)O)ccc(Cl)c1,290.02256,[M-H]-,60.0,test,O=C(O)c1ccccc1Nc1cc(Cl)ccc1C(=O)O +508769,O=C(O)c1ccccc1Nc1c(C(=O)O)ccc(Cl)c1,290.02256,[M-H]-,30.0,test,O=C(O)c1ccccc1Nc1cc(Cl)ccc1C(=O)O +508770,O=C(O)c1ccccc1Nc1c(C(=O)O)ccc(Cl)c1,290.02256,[M-H]-,20.0,test,O=C(O)c1ccccc1Nc1cc(Cl)ccc1C(=O)O +508771,O=C(O)c1ccccc1Nc1c(C(=O)O)ccc(Cl)c1,290.02256,[M-H]-,60.0,test,O=C(O)c1ccccc1Nc1cc(Cl)ccc1C(=O)O +508772,O=C(O)c1ccccc1Nc1c(C(=O)O)ccc(Cl)c1,290.02256,[M-H]-,30.0,test,O=C(O)c1ccccc1Nc1cc(Cl)ccc1C(=O)O +508773,O=C(O)c1ccccc1Nc1c(C(=O)O)ccc(Cl)c1,290.02256,[M-H]-,20.0,test,O=C(O)c1ccccc1Nc1cc(Cl)ccc1C(=O)O +508774,O=C(O)c1ccccc1Nc1c(C(=O)O)ccc(Cl)c1,292.03711,[M+H]+,20.0,test,O=C(O)c1ccccc1Nc1cc(Cl)ccc1C(=O)O +508775,O=C(O)c1ccccc1Nc1c(C(=O)O)ccc(Cl)c1,292.03711,[M+H]+,20.0,test,O=C(O)c1ccccc1Nc1cc(Cl)ccc1C(=O)O +508776,O=C(O)c1ccccc1Nc1c(C(=O)O)ccc(Cl)c1,292.03711,[M+H]+,60.0,test,O=C(O)c1ccccc1Nc1cc(Cl)ccc1C(=O)O +508777,O=C(O)c1ccccc1Nc1c(C(=O)O)ccc(Cl)c1,292.03711,[M+H]+,15.0,test,O=C(O)c1ccccc1Nc1cc(Cl)ccc1C(=O)O +508778,O=C(O)c1ccccc1Nc1c(C(=O)O)ccc(Cl)c1,292.03711,[M+H]+,20.0,test,O=C(O)c1ccccc1Nc1cc(Cl)ccc1C(=O)O +508779,Cc1oncc1-c1nn2c(Cc3ccccc3F)nnc2s1,314.05173,[M-H]-,20.0,test,Cc1oncc1-c1nn2c(Cc3ccccc3F)nnc2s1 +508780,Cc1oncc1-c1nn2c(Cc3ccccc3F)nnc2s1,314.05173,[M-H]-,20.0,test,Cc1oncc1-c1nn2c(Cc3ccccc3F)nnc2s1 +508781,Cc1oncc1-c1nn2c(Cc3ccccc3F)nnc2s1,314.05173,[M-H]-,30.0,test,Cc1oncc1-c1nn2c(Cc3ccccc3F)nnc2s1 +508782,Cc1oncc1-c1nn2c(Cc3ccccc3F)nnc2s1,314.05173,[M-H]-,60.0,test,Cc1oncc1-c1nn2c(Cc3ccccc3F)nnc2s1 +508783,Cc1oncc1-c1nn2c(Cc3ccccc3F)nnc2s1,314.05173,[M-H]-,20.0,test,Cc1oncc1-c1nn2c(Cc3ccccc3F)nnc2s1 +508784,Cc1oncc1-c1nn2c(Cc3ccccc3F)nnc2s1,314.05173,[M-H]-,45.0,test,Cc1oncc1-c1nn2c(Cc3ccccc3F)nnc2s1 +508785,Cc1oncc1-c1nn2c(Cc3ccccc3F)nnc2s1,314.05173,[M-H]-,60.0,test,Cc1oncc1-c1nn2c(Cc3ccccc3F)nnc2s1 +508786,Cc1oncc1-c1nn2c(Cc3ccccc3F)nnc2s1,314.05173,[M-H]-,20.0,test,Cc1oncc1-c1nn2c(Cc3ccccc3F)nnc2s1 +508787,Cc1oncc1-c1nn2c(Cc3ccccc3F)nnc2s1,316.06628,[M+H]+,20.0,test,Cc1oncc1-c1nn2c(Cc3ccccc3F)nnc2s1 +508788,Cc1oncc1-c1nn2c(Cc3ccccc3F)nnc2s1,316.06628,[M+H]+,20.0,test,Cc1oncc1-c1nn2c(Cc3ccccc3F)nnc2s1 +508789,Cc1oncc1-c1nn2c(Cc3ccccc3F)nnc2s1,316.06628,[M+H]+,45.0,test,Cc1oncc1-c1nn2c(Cc3ccccc3F)nnc2s1 +508790,Cc1oncc1-c1nn2c(Cc3ccccc3F)nnc2s1,316.06628,[M+H]+,60.0,test,Cc1oncc1-c1nn2c(Cc3ccccc3F)nnc2s1 +508791,Cc1oncc1-c1nn2c(Cc3ccccc3F)nnc2s1,316.06628,[M+H]+,20.0,test,Cc1oncc1-c1nn2c(Cc3ccccc3F)nnc2s1 +508792,Cc1noc(C(=O)Nc2cc3c(cc2)oc(C(=O)O)c3)c1,285.05169,[M-H]-,20.0,test,Cc1cc(C(=O)Nc2ccc3oc(C(=O)O)cc3c2)on1 +508793,Cc1noc(C(=O)Nc2cc3c(cc2)oc(C(=O)O)c3)c1,285.05169,[M-H]-,20.0,test,Cc1cc(C(=O)Nc2ccc3oc(C(=O)O)cc3c2)on1 +508794,Cc1noc(C(=O)Nc2cc3c(cc2)oc(C(=O)O)c3)c1,285.05169,[M-H]-,60.0,test,Cc1cc(C(=O)Nc2ccc3oc(C(=O)O)cc3c2)on1 +508795,Cc1noc(C(=O)Nc2cc3c(cc2)oc(C(=O)O)c3)c1,285.05169,[M-H]-,15.0,test,Cc1cc(C(=O)Nc2ccc3oc(C(=O)O)cc3c2)on1 +508796,Cc1noc(C(=O)Nc2cc3c(cc2)oc(C(=O)O)c3)c1,285.05169,[M-H]-,20.0,test,Cc1cc(C(=O)Nc2ccc3oc(C(=O)O)cc3c2)on1 +508797,Cc1noc(C(=O)Nc2cc3c(cc2)oc(C(=O)O)c3)c1,285.05169,[M-H]-,60.0,test,Cc1cc(C(=O)Nc2ccc3oc(C(=O)O)cc3c2)on1 +508798,Cc1noc(C(=O)Nc2cc3c(cc2)oc(C(=O)O)c3)c1,285.05169,[M-H]-,15.0,test,Cc1cc(C(=O)Nc2ccc3oc(C(=O)O)cc3c2)on1 +508799,Cc1noc(C(=O)Nc2cc3c(cc2)oc(C(=O)O)c3)c1,285.05169,[M-H]-,20.0,test,Cc1cc(C(=O)Nc2ccc3oc(C(=O)O)cc3c2)on1 +508800,O=C(Nc1ccc(Br)cn1)c1ccc2c(c1)OCCO2,335.00258,[M+H]+,20.0,test,O=C(Nc1ccc(Br)cn1)c1ccc2c(c1)OCCO2 +508801,O=C(Nc1ccc(Br)cn1)c1ccc2c(c1)OCCO2,335.00258,[M+H]+,20.0,test,O=C(Nc1ccc(Br)cn1)c1ccc2c(c1)OCCO2 +508802,O=C(Nc1ccc(Br)cn1)c1ccc2c(c1)OCCO2,335.00258,[M+H]+,60.0,test,O=C(Nc1ccc(Br)cn1)c1ccc2c(c1)OCCO2 +508803,O=C(Nc1ccc(Br)cn1)c1ccc2c(c1)OCCO2,335.00258,[M+H]+,30.0,test,O=C(Nc1ccc(Br)cn1)c1ccc2c(c1)OCCO2 +508804,O=C(Nc1ccc(Br)cn1)c1ccc2c(c1)OCCO2,335.00258,[M+H]+,20.0,test,O=C(Nc1ccc(Br)cn1)c1ccc2c(c1)OCCO2 +508805,O=C(Nc1ccc(Br)cn1)c1ccc2c(c1)OCCO2,335.00258,[M+H]+,30.0,test,O=C(Nc1ccc(Br)cn1)c1ccc2c(c1)OCCO2 +508806,O=C(Nc1ccc(Br)cn1)c1ccc2c(c1)OCCO2,335.00258,[M+H]+,20.0,test,O=C(Nc1ccc(Br)cn1)c1ccc2c(c1)OCCO2 +508807,O=C(Nc1ccc(Br)cn1)c1ccc2c(c1)OCCO2,335.00258,[M+H]+,60.0,test,O=C(Nc1ccc(Br)cn1)c1ccc2c(c1)OCCO2 +508808,O=C(CSc1ccccn1)N/N=C/c1ccc(Cl)c(Cl)c1,337.99271,[M-H]-,20.0,test,O=C(CSc1ccccn1)N/N=C/c1ccc(Cl)c(Cl)c1 +508809,O=C(CSc1ccccn1)N/N=C/c1ccc(Cl)c(Cl)c1,337.99271,[M-H]-,20.0,test,O=C(CSc1ccccn1)N/N=C/c1ccc(Cl)c(Cl)c1 +508810,O=C(CSc1ccccn1)N/N=C/c1ccc(Cl)c(Cl)c1,337.99271,[M-H]-,60.0,test,O=C(CSc1ccccn1)N/N=C/c1ccc(Cl)c(Cl)c1 +508811,O=C(CSc1ccccn1)N/N=C/c1ccc(Cl)c(Cl)c1,337.99271,[M-H]-,30.0,test,O=C(CSc1ccccn1)N/N=C/c1ccc(Cl)c(Cl)c1 +508812,O=C(CSc1ccccn1)N/N=C/c1ccc(Cl)c(Cl)c1,337.99271,[M-H]-,20.0,test,O=C(CSc1ccccn1)N/N=C/c1ccc(Cl)c(Cl)c1 +508813,O=C(CSc1ccccn1)N/N=C/c1ccc(Cl)c(Cl)c1,340.00726,[M+H]+,20.0,test,O=C(CSc1ccccn1)N/N=C/c1ccc(Cl)c(Cl)c1 +508814,O=C(CSc1ccccn1)N/N=C/c1ccc(Cl)c(Cl)c1,340.00726,[M+H]+,20.0,test,O=C(CSc1ccccn1)N/N=C/c1ccc(Cl)c(Cl)c1 +508815,O=C(CSc1ccccn1)N/N=C/c1ccc(Cl)c(Cl)c1,340.00726,[M+H]+,60.0,test,O=C(CSc1ccccn1)N/N=C/c1ccc(Cl)c(Cl)c1 +508816,O=C(CSc1ccccn1)N/N=C/c1ccc(Cl)c(Cl)c1,340.00726,[M+H]+,15.0,test,O=C(CSc1ccccn1)N/N=C/c1ccc(Cl)c(Cl)c1 +508817,O=C(CSc1ccccn1)N/N=C/c1ccc(Cl)c(Cl)c1,340.00726,[M+H]+,20.0,test,O=C(CSc1ccccn1)N/N=C/c1ccc(Cl)c(Cl)c1 +508818,O=C(CSc1ccccn1)N/N=C/c1ccc(Cl)c(Cl)c1,340.00726,[M+H]+,60.0,test,O=C(CSc1ccccn1)N/N=C/c1ccc(Cl)c(Cl)c1 +508819,O=C(CSc1ccccn1)N/N=C/c1ccc(Cl)c(Cl)c1,340.00726,[M+H]+,15.0,test,O=C(CSc1ccccn1)N/N=C/c1ccc(Cl)c(Cl)c1 +508820,O=C(CSc1ccccn1)N/N=C/c1ccc(Cl)c(Cl)c1,340.00726,[M+H]+,20.0,test,O=C(CSc1ccccn1)N/N=C/c1ccc(Cl)c(Cl)c1 +508821,Cc1ccnc(NC(=S)NC(=O)c2cc(I)ccc2Cl)c1,429.92833,[M-H]-,20.0,test,Cc1ccnc(NC(=S)NC(=O)c2cc(I)ccc2Cl)c1 +508822,Cc1ccnc(NC(=S)NC(=O)c2cc(I)ccc2Cl)c1,429.92833,[M-H]-,20.0,test,Cc1ccnc(NC(=S)NC(=O)c2cc(I)ccc2Cl)c1 +508823,Cc1ccnc(NC(=S)NC(=O)c2cc(I)ccc2Cl)c1,429.92833,[M-H]-,60.0,test,Cc1ccnc(NC(=S)NC(=O)c2cc(I)ccc2Cl)c1 +508824,Cc1ccnc(NC(=S)NC(=O)c2cc(I)ccc2Cl)c1,429.92833,[M-H]-,15.0,test,Cc1ccnc(NC(=S)NC(=O)c2cc(I)ccc2Cl)c1 +508825,Cc1ccnc(NC(=S)NC(=O)c2cc(I)ccc2Cl)c1,429.92833,[M-H]-,20.0,test,Cc1ccnc(NC(=S)NC(=O)c2cc(I)ccc2Cl)c1 +508826,Cc1ccnc(NC(=S)NC(=O)c2cc(I)ccc2Cl)c1,431.94288,[M+H]+,20.0,test,Cc1ccnc(NC(=S)NC(=O)c2cc(I)ccc2Cl)c1 +508827,Cc1ccnc(NC(=S)NC(=O)c2cc(I)ccc2Cl)c1,431.94288,[M+H]+,20.0,test,Cc1ccnc(NC(=S)NC(=O)c2cc(I)ccc2Cl)c1 +508828,Cc1ccnc(NC(=S)NC(=O)c2cc(I)ccc2Cl)c1,431.94288,[M+H]+,60.0,test,Cc1ccnc(NC(=S)NC(=O)c2cc(I)ccc2Cl)c1 +508829,Cc1ccnc(NC(=S)NC(=O)c2cc(I)ccc2Cl)c1,431.94288,[M+H]+,30.0,test,Cc1ccnc(NC(=S)NC(=O)c2cc(I)ccc2Cl)c1 +508830,Cc1ccnc(NC(=S)NC(=O)c2cc(I)ccc2Cl)c1,431.94288,[M+H]+,20.0,test,Cc1ccnc(NC(=S)NC(=O)c2cc(I)ccc2Cl)c1 +508831,Cc1ccnc(NC(=S)NC(=O)c2cc(I)ccc2Cl)c1,431.94288,[M+H]+,30.0,test,Cc1ccnc(NC(=S)NC(=O)c2cc(I)ccc2Cl)c1 +508832,Cc1ccnc(NC(=S)NC(=O)c2cc(I)ccc2Cl)c1,431.94288,[M+H]+,60.0,test,Cc1ccnc(NC(=S)NC(=O)c2cc(I)ccc2Cl)c1 +508833,Cc1ccnc(NC(=S)NC(=O)c2cc(I)ccc2Cl)c1,431.94288,[M+H]+,20.0,test,Cc1ccnc(NC(=S)NC(=O)c2cc(I)ccc2Cl)c1 +508834,FC(F)[C@@H]1Oc2ccccc2C[C@H]1c1nc(-c2ncn[nH]2)no1,318.0808,[M-H]-,20.0,test,FC(F)[C@@H]1Oc2ccccc2C[C@H]1c1nc(-c2ncn[nH]2)no1 +508835,FC(F)[C@@H]1Oc2ccccc2C[C@H]1c1nc(-c2ncn[nH]2)no1,318.0808,[M-H]-,20.0,test,FC(F)[C@@H]1Oc2ccccc2C[C@H]1c1nc(-c2ncn[nH]2)no1 +508836,FC(F)[C@@H]1Oc2ccccc2C[C@H]1c1nc(-c2ncn[nH]2)no1,318.0808,[M-H]-,60.0,test,FC(F)[C@@H]1Oc2ccccc2C[C@H]1c1nc(-c2ncn[nH]2)no1 +508837,FC(F)[C@@H]1Oc2ccccc2C[C@H]1c1nc(-c2ncn[nH]2)no1,318.0808,[M-H]-,15.0,test,FC(F)[C@@H]1Oc2ccccc2C[C@H]1c1nc(-c2ncn[nH]2)no1 +508838,FC(F)[C@@H]1Oc2ccccc2C[C@H]1c1nc(-c2ncn[nH]2)no1,318.0808,[M-H]-,20.0,test,FC(F)[C@@H]1Oc2ccccc2C[C@H]1c1nc(-c2ncn[nH]2)no1 +508839,FC(F)[C@@H]1Oc2ccccc2C[C@H]1c1nc(-c2ncn[nH]2)no1,318.0808,[M-H]-,60.0,test,FC(F)[C@@H]1Oc2ccccc2C[C@H]1c1nc(-c2ncn[nH]2)no1 +508840,FC(F)[C@@H]1Oc2ccccc2C[C@H]1c1nc(-c2ncn[nH]2)no1,318.0808,[M-H]-,15.0,test,FC(F)[C@@H]1Oc2ccccc2C[C@H]1c1nc(-c2ncn[nH]2)no1 +508841,FC(F)[C@@H]1Oc2ccccc2C[C@H]1c1nc(-c2ncn[nH]2)no1,318.0808,[M-H]-,20.0,test,FC(F)[C@@H]1Oc2ccccc2C[C@H]1c1nc(-c2ncn[nH]2)no1 +508842,FC(F)[C@@H]1Oc2ccccc2C[C@H]1c1nc(-c2ncn[nH]2)no1,320.09536,[M+H]+,20.0,test,FC(F)[C@@H]1Oc2ccccc2C[C@H]1c1nc(-c2ncn[nH]2)no1 +508843,FC(F)[C@@H]1Oc2ccccc2C[C@H]1c1nc(-c2ncn[nH]2)no1,320.09536,[M+H]+,20.0,test,FC(F)[C@@H]1Oc2ccccc2C[C@H]1c1nc(-c2ncn[nH]2)no1 +508844,FC(F)[C@@H]1Oc2ccccc2C[C@H]1c1nc(-c2ncn[nH]2)no1,320.09536,[M+H]+,60.0,test,FC(F)[C@@H]1Oc2ccccc2C[C@H]1c1nc(-c2ncn[nH]2)no1 +508845,FC(F)[C@@H]1Oc2ccccc2C[C@H]1c1nc(-c2ncn[nH]2)no1,320.09536,[M+H]+,15.0,test,FC(F)[C@@H]1Oc2ccccc2C[C@H]1c1nc(-c2ncn[nH]2)no1 +508846,FC(F)[C@@H]1Oc2ccccc2C[C@H]1c1nc(-c2ncn[nH]2)no1,320.09536,[M+H]+,20.0,test,FC(F)[C@@H]1Oc2ccccc2C[C@H]1c1nc(-c2ncn[nH]2)no1 +508847,O=C(c1cncc(F)c1)N1CCN(c2ncc(F)cn2)C(=O)C1,320.09536,[M+H]+,20.0,test,O=C(c1cncc(F)c1)N1CCN(c2ncc(F)cn2)C(=O)C1 +508848,O=C(c1cncc(F)c1)N1CCN(c2ncc(F)cn2)C(=O)C1,320.09536,[M+H]+,20.0,test,O=C(c1cncc(F)c1)N1CCN(c2ncc(F)cn2)C(=O)C1 +508849,O=C(c1cncc(F)c1)N1CCN(c2ncc(F)cn2)C(=O)C1,320.09536,[M+H]+,60.0,test,O=C(c1cncc(F)c1)N1CCN(c2ncc(F)cn2)C(=O)C1 +508850,O=C(c1cncc(F)c1)N1CCN(c2ncc(F)cn2)C(=O)C1,320.09536,[M+H]+,30.0,test,O=C(c1cncc(F)c1)N1CCN(c2ncc(F)cn2)C(=O)C1 +508851,O=C(c1cncc(F)c1)N1CCN(c2ncc(F)cn2)C(=O)C1,320.09536,[M+H]+,20.0,test,O=C(c1cncc(F)c1)N1CCN(c2ncc(F)cn2)C(=O)C1 +508852,FC(F)(F)c1cccc(CNc2cc(-n3cncn3)ncn2)c1,319.09245,[M-H]-,20.0,test,FC(F)(F)c1cccc(CNc2cc(-n3cncn3)ncn2)c1 +508853,FC(F)(F)c1cccc(CNc2cc(-n3cncn3)ncn2)c1,319.09245,[M-H]-,20.0,test,FC(F)(F)c1cccc(CNc2cc(-n3cncn3)ncn2)c1 +508854,FC(F)(F)c1cccc(CNc2cc(-n3cncn3)ncn2)c1,319.09245,[M-H]-,45.0,test,FC(F)(F)c1cccc(CNc2cc(-n3cncn3)ncn2)c1 +508855,FC(F)(F)c1cccc(CNc2cc(-n3cncn3)ncn2)c1,319.09245,[M-H]-,60.0,test,FC(F)(F)c1cccc(CNc2cc(-n3cncn3)ncn2)c1 +508856,FC(F)(F)c1cccc(CNc2cc(-n3cncn3)ncn2)c1,319.09245,[M-H]-,20.0,test,FC(F)(F)c1cccc(CNc2cc(-n3cncn3)ncn2)c1 +508857,FC(F)(F)c1cccc(CNc2cc(-n3cncn3)ncn2)c1,319.09245,[M-H]-,45.0,test,FC(F)(F)c1cccc(CNc2cc(-n3cncn3)ncn2)c1 +508858,FC(F)(F)c1cccc(CNc2cc(-n3cncn3)ncn2)c1,319.09245,[M-H]-,20.0,test,FC(F)(F)c1cccc(CNc2cc(-n3cncn3)ncn2)c1 +508859,FC(F)(F)c1cccc(CNc2cc(-n3cncn3)ncn2)c1,319.09245,[M-H]-,60.0,test,FC(F)(F)c1cccc(CNc2cc(-n3cncn3)ncn2)c1 +508860,FC(F)(F)c1cccc(CNc2cc(-n3cncn3)ncn2)c1,355.06913,[M+Cl]-,20.0,test,FC(F)(F)c1cccc(CNc2cc(-n3cncn3)ncn2)c1 +508861,FC(F)(F)c1cccc(CNc2cc(-n3cncn3)ncn2)c1,355.06913,[M+Cl]-,20.0,test,FC(F)(F)c1cccc(CNc2cc(-n3cncn3)ncn2)c1 +508862,FC(F)(F)c1cccc(CNc2cc(-n3cncn3)ncn2)c1,355.06913,[M+Cl]-,60.0,test,FC(F)(F)c1cccc(CNc2cc(-n3cncn3)ncn2)c1 +508863,FC(F)(F)c1cccc(CNc2cc(-n3cncn3)ncn2)c1,355.06913,[M+Cl]-,15.0,test,FC(F)(F)c1cccc(CNc2cc(-n3cncn3)ncn2)c1 +508864,FC(F)(F)c1cccc(CNc2cc(-n3cncn3)ncn2)c1,365.09793,[M+FA]-,20.0,test,FC(F)(F)c1cccc(CNc2cc(-n3cncn3)ncn2)c1 +508865,FC(F)(F)c1cccc(CNc2cc(-n3cncn3)ncn2)c1,365.09793,[M+FA]-,20.0,test,FC(F)(F)c1cccc(CNc2cc(-n3cncn3)ncn2)c1 +508866,FC(F)(F)c1cccc(CNc2cc(-n3cncn3)ncn2)c1,365.09793,[M+FA]-,60.0,test,FC(F)(F)c1cccc(CNc2cc(-n3cncn3)ncn2)c1 +508867,FC(F)(F)c1cccc(CNc2cc(-n3cncn3)ncn2)c1,365.09793,[M+FA]-,15.0,test,FC(F)(F)c1cccc(CNc2cc(-n3cncn3)ncn2)c1 +508868,FC(F)(F)c1cccc(CNc2cc(-n3cncn3)ncn2)c1,365.09793,[M+FA]-,20.0,test,FC(F)(F)c1cccc(CNc2cc(-n3cncn3)ncn2)c1 +508869,FC(F)(F)c1cccc(CNc2cc(-n3cncn3)ncn2)c1,321.10701,[M+H]+,20.0,test,FC(F)(F)c1cccc(CNc2cc(-n3cncn3)ncn2)c1 +508870,FC(F)(F)c1cccc(CNc2cc(-n3cncn3)ncn2)c1,321.10701,[M+H]+,20.0,test,FC(F)(F)c1cccc(CNc2cc(-n3cncn3)ncn2)c1 +508871,FC(F)(F)c1cccc(CNc2cc(-n3cncn3)ncn2)c1,321.10701,[M+H]+,60.0,test,FC(F)(F)c1cccc(CNc2cc(-n3cncn3)ncn2)c1 +508872,FC(F)(F)c1cccc(CNc2cc(-n3cncn3)ncn2)c1,321.10701,[M+H]+,30.0,test,FC(F)(F)c1cccc(CNc2cc(-n3cncn3)ncn2)c1 +508873,FC(F)(F)c1cccc(CNc2cc(-n3cncn3)ncn2)c1,321.10701,[M+H]+,20.0,test,FC(F)(F)c1cccc(CNc2cc(-n3cncn3)ncn2)c1 +508874,FC(F)(F)c1cccc(CNc2cc(-n3cncn3)ncn2)c1,321.10701,[M+H]+,45.0,test,FC(F)(F)c1cccc(CNc2cc(-n3cncn3)ncn2)c1 +508875,FC(F)(F)c1cccc(CNc2cc(-n3cncn3)ncn2)c1,321.10701,[M+H]+,60.0,test,FC(F)(F)c1cccc(CNc2cc(-n3cncn3)ncn2)c1 +508876,FC(F)(F)c1cccc(CNc2cc(-n3cncn3)ncn2)c1,321.10701,[M+H]+,20.0,test,FC(F)(F)c1cccc(CNc2cc(-n3cncn3)ncn2)c1 +508877,COc1ccc(Nc2nc(-c3ccoc3)cs2)cc1F,291.0598,[M+H]+,20.0,test,COc1ccc(Nc2nc(-c3ccoc3)cs2)cc1F +508878,COc1ccc(Nc2nc(-c3ccoc3)cs2)cc1F,291.0598,[M+H]+,20.0,test,COc1ccc(Nc2nc(-c3ccoc3)cs2)cc1F +508879,COc1ccc(Nc2nc(-c3ccoc3)cs2)cc1F,291.0598,[M+H]+,45.0,test,COc1ccc(Nc2nc(-c3ccoc3)cs2)cc1F +508880,COc1ccc(Nc2nc(-c3ccoc3)cs2)cc1F,291.0598,[M+H]+,60.0,test,COc1ccc(Nc2nc(-c3ccoc3)cs2)cc1F +508881,COc1ccc(Nc2nc(-c3ccoc3)cs2)cc1F,291.0598,[M+H]+,20.0,test,COc1ccc(Nc2nc(-c3ccoc3)cs2)cc1F +508882,NC(=O)c1ccccc1NS(=O)(=O)c1c(F)cc(C(=O)O)cc1,337.02999,[M-H]-,20.0,test,NC(=O)c1ccccc1NS(=O)(=O)c1ccc(C(=O)O)cc1F +508883,NC(=O)c1ccccc1NS(=O)(=O)c1c(F)cc(C(=O)O)cc1,337.02999,[M-H]-,20.0,test,NC(=O)c1ccccc1NS(=O)(=O)c1ccc(C(=O)O)cc1F +508884,NC(=O)c1ccccc1NS(=O)(=O)c1c(F)cc(C(=O)O)cc1,337.02999,[M-H]-,60.0,test,NC(=O)c1ccccc1NS(=O)(=O)c1ccc(C(=O)O)cc1F +508885,NC(=O)c1ccccc1NS(=O)(=O)c1c(F)cc(C(=O)O)cc1,337.02999,[M-H]-,30.0,test,NC(=O)c1ccccc1NS(=O)(=O)c1ccc(C(=O)O)cc1F +508886,NC(=O)c1ccccc1NS(=O)(=O)c1c(F)cc(C(=O)O)cc1,337.02999,[M-H]-,20.0,test,NC(=O)c1ccccc1NS(=O)(=O)c1ccc(C(=O)O)cc1F +508887,NC(=O)c1ccccc1NS(=O)(=O)c1c(F)cc(C(=O)O)cc1,337.02999,[M-H]-,60.0,test,NC(=O)c1ccccc1NS(=O)(=O)c1ccc(C(=O)O)cc1F +508888,NC(=O)c1ccccc1NS(=O)(=O)c1c(F)cc(C(=O)O)cc1,337.02999,[M-H]-,30.0,test,NC(=O)c1ccccc1NS(=O)(=O)c1ccc(C(=O)O)cc1F +508889,NC(=O)c1ccccc1NS(=O)(=O)c1c(F)cc(C(=O)O)cc1,337.02999,[M-H]-,20.0,test,NC(=O)c1ccccc1NS(=O)(=O)c1ccc(C(=O)O)cc1F +508890,Cc1nc(C#Cc2ccccc2)ccc1,194.09642,[M+H]+,20.0,test,Cc1cccc(C#Cc2ccccc2)n1 +508891,Cc1nc(C#Cc2ccccc2)ccc1,194.09642,[M+H]+,20.0,test,Cc1cccc(C#Cc2ccccc2)n1 +508892,Cc1nc(C#Cc2ccccc2)ccc1,194.09642,[M+H]+,60.0,test,Cc1cccc(C#Cc2ccccc2)n1 +508893,Cc1nc(C#Cc2ccccc2)ccc1,194.09642,[M+H]+,20.0,test,Cc1cccc(C#Cc2ccccc2)n1 +508894,Cc1nc(C#Cc2ccccc2)ccc1,194.09642,[M+H]+,60.0,test,Cc1cccc(C#Cc2ccccc2)n1 +508895,Cc1nc(C#Cc2ccccc2)ccc1,194.09642,[M+H]+,20.0,test,Cc1cccc(C#Cc2ccccc2)n1 +508896,O=C(CSc1ccc2ccccc2c1)Nc1nncs1,300.02708,[M-H]-,20.0,test,O=C(CSc1ccc2ccccc2c1)Nc1nncs1 +508897,O=C(CSc1ccc2ccccc2c1)Nc1nncs1,300.02708,[M-H]-,20.0,test,O=C(CSc1ccc2ccccc2c1)Nc1nncs1 +508898,O=C(CSc1ccc2ccccc2c1)Nc1nncs1,300.02708,[M-H]-,60.0,test,O=C(CSc1ccc2ccccc2c1)Nc1nncs1 +508899,O=C(CSc1ccc2ccccc2c1)Nc1nncs1,300.02708,[M-H]-,30.0,test,O=C(CSc1ccc2ccccc2c1)Nc1nncs1 +508900,O=C(CSc1ccc2ccccc2c1)Nc1nncs1,300.02708,[M-H]-,20.0,test,O=C(CSc1ccc2ccccc2c1)Nc1nncs1 +508901,O=C(CSc1ccc2ccccc2c1)Nc1nncs1,300.02708,[M-H]-,30.0,test,O=C(CSc1ccc2ccccc2c1)Nc1nncs1 +508902,O=C(CSc1ccc2ccccc2c1)Nc1nncs1,300.02708,[M-H]-,20.0,test,O=C(CSc1ccc2ccccc2c1)Nc1nncs1 +508903,O=C(CSc1ccc2ccccc2c1)Nc1nncs1,300.02708,[M-H]-,60.0,test,O=C(CSc1ccc2ccccc2c1)Nc1nncs1 +508904,O=C(CSc1ccc2ccccc2c1)Nc1nncs1,302.04163,[M+H]+,20.0,test,O=C(CSc1ccc2ccccc2c1)Nc1nncs1 +508905,O=C(CSc1ccc2ccccc2c1)Nc1nncs1,302.04163,[M+H]+,20.0,test,O=C(CSc1ccc2ccccc2c1)Nc1nncs1 +508906,O=C(CSc1ccc2ccccc2c1)Nc1nncs1,302.04163,[M+H]+,60.0,test,O=C(CSc1ccc2ccccc2c1)Nc1nncs1 +508907,O=C(CSc1ccc2ccccc2c1)Nc1nncs1,302.04163,[M+H]+,30.0,test,O=C(CSc1ccc2ccccc2c1)Nc1nncs1 +508908,O=C(CSc1ccc2ccccc2c1)Nc1nncs1,302.04163,[M+H]+,20.0,test,O=C(CSc1ccc2ccccc2c1)Nc1nncs1 +508909,Cc1c(C)c2c(nc3SCC(c4cccs4)=Nn3c2=O)s1,334.0137,[M+H]+,20.0,test,Cc1sc2nc3n(c(=O)c2c1C)N=C(c1cccs1)CS3 +508910,Cc1c(C)c2c(nc3SCC(c4cccs4)=Nn3c2=O)s1,334.0137,[M+H]+,20.0,test,Cc1sc2nc3n(c(=O)c2c1C)N=C(c1cccs1)CS3 +508911,Cc1c(C)c2c(nc3SCC(c4cccs4)=Nn3c2=O)s1,334.0137,[M+H]+,60.0,test,Cc1sc2nc3n(c(=O)c2c1C)N=C(c1cccs1)CS3 +508912,Cc1c(C)c2c(nc3SCC(c4cccs4)=Nn3c2=O)s1,334.0137,[M+H]+,30.0,test,Cc1sc2nc3n(c(=O)c2c1C)N=C(c1cccs1)CS3 +508913,Cc1c(C)c2c(nc3SCC(c4cccs4)=Nn3c2=O)s1,334.0137,[M+H]+,20.0,test,Cc1sc2nc3n(c(=O)c2c1C)N=C(c1cccs1)CS3 +508914,Cc1c(C)c2c(nc3SCC(c4cccs4)=Nn3c2=O)s1,334.0137,[M+H]+,60.0,test,Cc1sc2nc3n(c(=O)c2c1C)N=C(c1cccs1)CS3 +508915,Cc1c(C)c2c(nc3SCC(c4cccs4)=Nn3c2=O)s1,334.0137,[M+H]+,30.0,test,Cc1sc2nc3n(c(=O)c2c1C)N=C(c1cccs1)CS3 +508916,Cc1c(C)c2c(nc3SCC(c4cccs4)=Nn3c2=O)s1,334.0137,[M+H]+,20.0,test,Cc1sc2nc3n(c(=O)c2c1C)N=C(c1cccs1)CS3 +508917,Cc1sc2nc3n(c(=O)c2c1C)N=C(c1cccs1)CS3,334.0137,[M+H]+,30.0,test,Cc1sc2nc3n(c(=O)c2c1C)N=C(c1cccs1)CS3 +508918,Cc1sc2nc3n(c(=O)c2c1C)N=C(c1cccs1)CS3,334.0137,[M+H]+,30.0,test,Cc1sc2nc3n(c(=O)c2c1C)N=C(c1cccs1)CS3 +508919,Cc1sc2nc3n(c(=O)c2c1C)N=C(c1cccs1)CS3,334.0137,[M+H]+,20.0,test,Cc1sc2nc3n(c(=O)c2c1C)N=C(c1cccs1)CS3 +508920,Cc1sc2nc3n(c(=O)c2c1C)N=C(c1cccs1)CS3,334.0137,[M+H]+,60.0,test,Cc1sc2nc3n(c(=O)c2c1C)N=C(c1cccs1)CS3 +508921,Cc1sc2nc3n(c(=O)c2c1C)N=C(c1cccs1)CS3,334.0137,[M+H]+,30.0,test,Cc1sc2nc3n(c(=O)c2c1C)N=C(c1cccs1)CS3 +508922,COc1ccc(-c2nnc3sc(-c4cnoc4C)nn23)cc1,312.05607,[M-H]-,20.0,test,COc1ccc(-c2nnc3sc(-c4cnoc4C)nn23)cc1 +508923,COc1ccc(-c2nnc3sc(-c4cnoc4C)nn23)cc1,312.05607,[M-H]-,20.0,test,COc1ccc(-c2nnc3sc(-c4cnoc4C)nn23)cc1 +508924,COc1ccc(-c2nnc3sc(-c4cnoc4C)nn23)cc1,312.05607,[M-H]-,60.0,test,COc1ccc(-c2nnc3sc(-c4cnoc4C)nn23)cc1 +508925,COc1ccc(-c2nnc3sc(-c4cnoc4C)nn23)cc1,312.05607,[M-H]-,30.0,test,COc1ccc(-c2nnc3sc(-c4cnoc4C)nn23)cc1 +508926,COc1ccc(-c2nnc3sc(-c4cnoc4C)nn23)cc1,312.05607,[M-H]-,20.0,test,COc1ccc(-c2nnc3sc(-c4cnoc4C)nn23)cc1 +508927,COc1ccc(-c2nnc3sc(-c4cnoc4C)nn23)cc1,312.05607,[M-H]-,30.0,test,COc1ccc(-c2nnc3sc(-c4cnoc4C)nn23)cc1 +508928,COc1ccc(-c2nnc3sc(-c4cnoc4C)nn23)cc1,312.05607,[M-H]-,20.0,test,COc1ccc(-c2nnc3sc(-c4cnoc4C)nn23)cc1 +508929,COc1ccc(-c2nnc3sc(-c4cnoc4C)nn23)cc1,312.05607,[M-H]-,60.0,test,COc1ccc(-c2nnc3sc(-c4cnoc4C)nn23)cc1 +508930,O=C(CSc1nnc(-c2cccnc2)o1)Nc1ccccn1,312.05607,[M-H]-,20.0,test,O=C(CSc1nnc(-c2cccnc2)o1)Nc1ccccn1 +508931,O=C(CSc1nnc(-c2cccnc2)o1)Nc1ccccn1,312.05607,[M-H]-,20.0,test,O=C(CSc1nnc(-c2cccnc2)o1)Nc1ccccn1 +508932,O=C(CSc1nnc(-c2cccnc2)o1)Nc1ccccn1,312.05607,[M-H]-,60.0,test,O=C(CSc1nnc(-c2cccnc2)o1)Nc1ccccn1 +508933,O=C(CSc1nnc(-c2cccnc2)o1)Nc1ccccn1,312.05607,[M-H]-,30.0,test,O=C(CSc1nnc(-c2cccnc2)o1)Nc1ccccn1 +508934,O=C(CSc1nnc(-c2cccnc2)o1)Nc1ccccn1,312.05607,[M-H]-,20.0,test,O=C(CSc1nnc(-c2cccnc2)o1)Nc1ccccn1 +508935,COc1ccc(-c2nnc3sc(-c4cnoc4C)nn23)cc1,314.07062,[M+H]+,20.0,test,COc1ccc(-c2nnc3sc(-c4cnoc4C)nn23)cc1 +508936,COc1ccc(-c2nnc3sc(-c4cnoc4C)nn23)cc1,314.07062,[M+H]+,20.0,test,COc1ccc(-c2nnc3sc(-c4cnoc4C)nn23)cc1 +508937,COc1ccc(-c2nnc3sc(-c4cnoc4C)nn23)cc1,314.07062,[M+H]+,45.0,test,COc1ccc(-c2nnc3sc(-c4cnoc4C)nn23)cc1 +508938,COc1ccc(-c2nnc3sc(-c4cnoc4C)nn23)cc1,314.07062,[M+H]+,60.0,test,COc1ccc(-c2nnc3sc(-c4cnoc4C)nn23)cc1 +508939,COc1ccc(-c2nnc3sc(-c4cnoc4C)nn23)cc1,314.07062,[M+H]+,20.0,test,COc1ccc(-c2nnc3sc(-c4cnoc4C)nn23)cc1 +508940,COc1ccc(-c2nnc3sc(-c4cnoc4C)nn23)cc1,314.07062,[M+H]+,45.0,test,COc1ccc(-c2nnc3sc(-c4cnoc4C)nn23)cc1 +508941,COc1ccc(-c2nnc3sc(-c4cnoc4C)nn23)cc1,314.07062,[M+H]+,60.0,test,COc1ccc(-c2nnc3sc(-c4cnoc4C)nn23)cc1 +508942,COc1ccc(-c2nnc3sc(-c4cnoc4C)nn23)cc1,314.07062,[M+H]+,20.0,test,COc1ccc(-c2nnc3sc(-c4cnoc4C)nn23)cc1 +508943,O=C(CSc1nnc(-c2cccnc2)o1)Nc1ccccn1,314.07062,[M+H]+,20.0,test,O=C(CSc1nnc(-c2cccnc2)o1)Nc1ccccn1 +508944,O=C(CSc1nnc(-c2cccnc2)o1)Nc1ccccn1,314.07062,[M+H]+,20.0,test,O=C(CSc1nnc(-c2cccnc2)o1)Nc1ccccn1 +508945,O=C(CSc1nnc(-c2cccnc2)o1)Nc1ccccn1,314.07062,[M+H]+,60.0,test,O=C(CSc1nnc(-c2cccnc2)o1)Nc1ccccn1 +508946,O=C(CSc1nnc(-c2cccnc2)o1)Nc1ccccn1,314.07062,[M+H]+,30.0,test,O=C(CSc1nnc(-c2cccnc2)o1)Nc1ccccn1 +508947,O=C(CSc1nnc(-c2cccnc2)o1)Nc1ccccn1,314.07062,[M+H]+,20.0,test,O=C(CSc1nnc(-c2cccnc2)o1)Nc1ccccn1 +508948,COc1c(O)ccc(-c2nc3ccccc3s2)c1,258.05833,[M+H]+,20.0,test,COc1cc(-c2nc3ccccc3s2)ccc1O +508949,COc1c(O)ccc(-c2nc3ccccc3s2)c1,258.05833,[M+H]+,20.0,test,COc1cc(-c2nc3ccccc3s2)ccc1O +508950,COc1c(O)ccc(-c2nc3ccccc3s2)c1,258.05833,[M+H]+,60.0,test,COc1cc(-c2nc3ccccc3s2)ccc1O +508951,COc1c(O)ccc(-c2nc3ccccc3s2)c1,258.05833,[M+H]+,20.0,test,COc1cc(-c2nc3ccccc3s2)ccc1O +508952,COc1c(O)ccc(-c2nc3ccccc3s2)c1,258.05833,[M+H]+,45.0,test,COc1cc(-c2nc3ccccc3s2)ccc1O +508953,COc1c(O)ccc(-c2nc3ccccc3s2)c1,258.05833,[M+H]+,60.0,test,COc1cc(-c2nc3ccccc3s2)ccc1O +508954,COc1c(O)ccc(-c2nc3ccccc3s2)c1,258.05833,[M+H]+,20.0,test,COc1cc(-c2nc3ccccc3s2)ccc1O +508955,COc1c(O)ccc(-c2nc3ccccc3s2)c1,258.05833,[M+H]+,45.0,test,COc1cc(-c2nc3ccccc3s2)ccc1O +508956,O=C1CCC(c2noc(-c3c4[nH]c(=O)[nH]c4cc(Br)c3)n2)CN1,376.00508,[M-H]-,20.0,test,O=C1CCC(c2noc(-c3cc(Br)cc4[nH]c(=O)[nH]c34)n2)CN1 +508957,O=C1CCC(c2noc(-c3c4[nH]c(=O)[nH]c4cc(Br)c3)n2)CN1,376.00508,[M-H]-,20.0,test,O=C1CCC(c2noc(-c3cc(Br)cc4[nH]c(=O)[nH]c34)n2)CN1 +508958,O=C1CCC(c2noc(-c3c4[nH]c(=O)[nH]c4cc(Br)c3)n2)CN1,376.00508,[M-H]-,60.0,test,O=C1CCC(c2noc(-c3cc(Br)cc4[nH]c(=O)[nH]c34)n2)CN1 +508959,O=C1CCC(c2noc(-c3c4[nH]c(=O)[nH]c4cc(Br)c3)n2)CN1,376.00508,[M-H]-,30.0,test,O=C1CCC(c2noc(-c3cc(Br)cc4[nH]c(=O)[nH]c34)n2)CN1 +508960,O=C1CCC(c2noc(-c3c4[nH]c(=O)[nH]c4cc(Br)c3)n2)CN1,376.00508,[M-H]-,20.0,test,O=C1CCC(c2noc(-c3cc(Br)cc4[nH]c(=O)[nH]c34)n2)CN1 +508961,O=C1CCC(c2noc(-c3c4[nH]c(=O)[nH]c4cc(Br)c3)n2)CN1,378.01963,[M+H]+,20.0,test,O=C1CCC(c2noc(-c3cc(Br)cc4[nH]c(=O)[nH]c34)n2)CN1 +508962,O=C1CCC(c2noc(-c3c4[nH]c(=O)[nH]c4cc(Br)c3)n2)CN1,378.01963,[M+H]+,20.0,test,O=C1CCC(c2noc(-c3cc(Br)cc4[nH]c(=O)[nH]c34)n2)CN1 +508963,O=C1CCC(c2noc(-c3c4[nH]c(=O)[nH]c4cc(Br)c3)n2)CN1,378.01963,[M+H]+,30.0,test,O=C1CCC(c2noc(-c3cc(Br)cc4[nH]c(=O)[nH]c34)n2)CN1 +508964,O=C1CCC(c2noc(-c3c4[nH]c(=O)[nH]c4cc(Br)c3)n2)CN1,378.01963,[M+H]+,60.0,test,O=C1CCC(c2noc(-c3cc(Br)cc4[nH]c(=O)[nH]c34)n2)CN1 +508965,O=C1CCC(c2noc(-c3c4[nH]c(=O)[nH]c4cc(Br)c3)n2)CN1,378.01963,[M+H]+,20.0,test,O=C1CCC(c2noc(-c3cc(Br)cc4[nH]c(=O)[nH]c34)n2)CN1 +508966,S=c1nc(-c2ccc(Br)cc2)oc2c1CCCC2,321.98957,[M+H]+,20.0,test,S=c1nc(-c2ccc(Br)cc2)oc2c1CCCC2 +508967,S=c1nc(-c2ccc(Br)cc2)oc2c1CCCC2,321.98957,[M+H]+,60.0,test,S=c1nc(-c2ccc(Br)cc2)oc2c1CCCC2 +508968,S=c1nc(-c2ccc(Br)cc2)oc2c1CCCC2,321.98957,[M+H]+,15.0,test,S=c1nc(-c2ccc(Br)cc2)oc2c1CCCC2 +508969,S=c1nc(-c2ccc(Br)cc2)oc2c1CCCC2,321.98957,[M+H]+,20.0,test,S=c1nc(-c2ccc(Br)cc2)oc2c1CCCC2 +508970,O=C(NC1CN(c2cnccn2)C1)c1cc(F)cc(Cl)c1,305.06109,[M-H]-,20.0,test,O=C(NC1CN(c2cnccn2)C1)c1cc(F)cc(Cl)c1 +508971,O=C(NC1CN(c2cnccn2)C1)c1cc(F)cc(Cl)c1,305.06109,[M-H]-,20.0,test,O=C(NC1CN(c2cnccn2)C1)c1cc(F)cc(Cl)c1 +508972,O=C(NC1CN(c2cnccn2)C1)c1cc(F)cc(Cl)c1,305.06109,[M-H]-,60.0,test,O=C(NC1CN(c2cnccn2)C1)c1cc(F)cc(Cl)c1 +508973,O=C(NC1CN(c2cnccn2)C1)c1cc(F)cc(Cl)c1,305.06109,[M-H]-,30.0,test,O=C(NC1CN(c2cnccn2)C1)c1cc(F)cc(Cl)c1 +508974,O=C(NC1CN(c2cnccn2)C1)c1cc(F)cc(Cl)c1,305.06109,[M-H]-,20.0,test,O=C(NC1CN(c2cnccn2)C1)c1cc(F)cc(Cl)c1 +508975,O=C(NC1CN(c2cnccn2)C1)c1cc(F)cc(Cl)c1,305.06109,[M-H]-,20.0,test,O=C(NC1CN(c2cnccn2)C1)c1cc(F)cc(Cl)c1 +508976,O=C(NC1CN(c2cnccn2)C1)c1cc(F)cc(Cl)c1,305.06109,[M-H]-,30.0,test,O=C(NC1CN(c2cnccn2)C1)c1cc(F)cc(Cl)c1 +508977,O=C(NC1CN(c2cnccn2)C1)c1cc(F)cc(Cl)c1,305.06109,[M-H]-,60.0,test,O=C(NC1CN(c2cnccn2)C1)c1cc(F)cc(Cl)c1 +508978,O=C(NC1CN(c2cnccn2)C1)c1cc(F)cc(Cl)c1,341.03777,[M+Cl]-,20.0,test,O=C(NC1CN(c2cnccn2)C1)c1cc(F)cc(Cl)c1 +508979,O=C(NC1CN(c2cnccn2)C1)c1cc(F)cc(Cl)c1,341.03777,[M+Cl]-,20.0,test,O=C(NC1CN(c2cnccn2)C1)c1cc(F)cc(Cl)c1 +508980,O=C(NC1CN(c2cnccn2)C1)c1cc(F)cc(Cl)c1,341.03777,[M+Cl]-,60.0,test,O=C(NC1CN(c2cnccn2)C1)c1cc(F)cc(Cl)c1 +508981,O=C(NC1CN(c2cnccn2)C1)c1cc(F)cc(Cl)c1,341.03777,[M+Cl]-,15.0,test,O=C(NC1CN(c2cnccn2)C1)c1cc(F)cc(Cl)c1 +508982,O=C(NC1CN(c2cnccn2)C1)c1cc(F)cc(Cl)c1,341.03777,[M+Cl]-,20.0,test,O=C(NC1CN(c2cnccn2)C1)c1cc(F)cc(Cl)c1 +508983,O=C(NC1CN(c2cnccn2)C1)c1cc(F)cc(Cl)c1,307.07564,[M+H]+,20.0,test,O=C(NC1CN(c2cnccn2)C1)c1cc(F)cc(Cl)c1 +508984,O=C(NC1CN(c2cnccn2)C1)c1cc(F)cc(Cl)c1,307.07564,[M+H]+,20.0,test,O=C(NC1CN(c2cnccn2)C1)c1cc(F)cc(Cl)c1 +508985,O=C(NC1CN(c2cnccn2)C1)c1cc(F)cc(Cl)c1,307.07564,[M+H]+,60.0,test,O=C(NC1CN(c2cnccn2)C1)c1cc(F)cc(Cl)c1 +508986,O=C(NC1CN(c2cnccn2)C1)c1cc(F)cc(Cl)c1,307.07564,[M+H]+,30.0,test,O=C(NC1CN(c2cnccn2)C1)c1cc(F)cc(Cl)c1 +508987,O=C(NC1CN(c2cnccn2)C1)c1cc(F)cc(Cl)c1,307.07564,[M+H]+,20.0,test,O=C(NC1CN(c2cnccn2)C1)c1cc(F)cc(Cl)c1 +508988,O=C(NC1CN(c2cnccn2)C1)c1cc(F)cc(Cl)c1,307.07564,[M+H]+,45.0,test,O=C(NC1CN(c2cnccn2)C1)c1cc(F)cc(Cl)c1 +508989,O=C(NC1CN(c2cnccn2)C1)c1cc(F)cc(Cl)c1,307.07564,[M+H]+,60.0,test,O=C(NC1CN(c2cnccn2)C1)c1cc(F)cc(Cl)c1 +508990,O=C(NC1CN(c2cnccn2)C1)c1cc(F)cc(Cl)c1,307.07564,[M+H]+,20.0,test,O=C(NC1CN(c2cnccn2)C1)c1cc(F)cc(Cl)c1 +508991,Cc1cc(C(=O)N2CCc3c2ccc(F)c3)ncn1,258.10372,[M+H]+,20.0,test,Cc1cc(C(=O)N2CCc3cc(F)ccc32)ncn1 +508992,Cc1cc(C(=O)N2CCc3c2ccc(F)c3)ncn1,258.10372,[M+H]+,20.0,test,Cc1cc(C(=O)N2CCc3cc(F)ccc32)ncn1 +508993,Cc1cc(C(=O)N2CCc3c2ccc(F)c3)ncn1,258.10372,[M+H]+,60.0,test,Cc1cc(C(=O)N2CCc3cc(F)ccc32)ncn1 +508994,Cc1cc(C(=O)N2CCc3c2ccc(F)c3)ncn1,258.10372,[M+H]+,30.0,test,Cc1cc(C(=O)N2CCc3cc(F)ccc32)ncn1 +508995,Cc1cc(C(=O)N2CCc3c2ccc(F)c3)ncn1,258.10372,[M+H]+,20.0,test,Cc1cc(C(=O)N2CCc3cc(F)ccc32)ncn1 +508996,Cc1cc(C(=O)N2CCc3c2ccc(F)c3)ncn1,258.10372,[M+H]+,60.0,test,Cc1cc(C(=O)N2CCc3cc(F)ccc32)ncn1 +508997,Cc1cc(C(=O)N2CCc3c2ccc(F)c3)ncn1,258.10372,[M+H]+,30.0,test,Cc1cc(C(=O)N2CCc3cc(F)ccc32)ncn1 +508998,Cc1cc(C(=O)N2CCc3c2ccc(F)c3)ncn1,258.10372,[M+H]+,20.0,test,Cc1cc(C(=O)N2CCc3cc(F)ccc32)ncn1 +508999,Cn1nccc1-c1c(OCc2nocc2)cc(F)cc1,274.09863,[M+H]+,20.0,test,Cn1nccc1-c1ccc(F)cc1OCc1ccon1 +509000,Cn1nccc1-c1c(OCc2nocc2)cc(F)cc1,274.09863,[M+H]+,20.0,test,Cn1nccc1-c1ccc(F)cc1OCc1ccon1 +509001,Cn1nccc1-c1c(OCc2nocc2)cc(F)cc1,274.09863,[M+H]+,60.0,test,Cn1nccc1-c1ccc(F)cc1OCc1ccon1 +509002,Cn1nccc1-c1c(OCc2nocc2)cc(F)cc1,274.09863,[M+H]+,30.0,test,Cn1nccc1-c1ccc(F)cc1OCc1ccon1 +509003,Cn1nccc1-c1c(OCc2nocc2)cc(F)cc1,274.09863,[M+H]+,20.0,test,Cn1nccc1-c1ccc(F)cc1OCc1ccon1 +509004,Cn1nccc1-c1c(OCc2nocc2)cc(F)cc1,274.09863,[M+H]+,60.0,test,Cn1nccc1-c1ccc(F)cc1OCc1ccon1 +509005,Cn1nccc1-c1c(OCc2nocc2)cc(F)cc1,274.09863,[M+H]+,30.0,test,Cn1nccc1-c1ccc(F)cc1OCc1ccon1 +509006,Cn1nccc1-c1c(OCc2nocc2)cc(F)cc1,274.09863,[M+H]+,20.0,test,Cn1nccc1-c1ccc(F)cc1OCc1ccon1 +509007,CCCc1nc(-c2nc3c(c(F)ccc3)c(=O)[nH]2)co1,274.09863,[M+H]+,20.0,test,CCCc1nc(-c2nc3cccc(F)c3c(=O)[nH]2)co1 +509008,CCCc1nc(-c2nc3c(c(F)ccc3)c(=O)[nH]2)co1,274.09863,[M+H]+,20.0,test,CCCc1nc(-c2nc3cccc(F)c3c(=O)[nH]2)co1 +509009,CCCc1nc(-c2nc3c(c(F)ccc3)c(=O)[nH]2)co1,274.09863,[M+H]+,60.0,test,CCCc1nc(-c2nc3cccc(F)c3c(=O)[nH]2)co1 +509010,CCCc1nc(-c2nc3c(c(F)ccc3)c(=O)[nH]2)co1,274.09863,[M+H]+,20.0,test,CCCc1nc(-c2nc3cccc(F)c3c(=O)[nH]2)co1 +509011,CCCc1nc(-c2nc3c(c(F)ccc3)c(=O)[nH]2)co1,274.09863,[M+H]+,45.0,test,CCCc1nc(-c2nc3cccc(F)c3c(=O)[nH]2)co1 +509012,CCCc1nc(-c2nc3c(c(F)ccc3)c(=O)[nH]2)co1,274.09863,[M+H]+,60.0,test,CCCc1nc(-c2nc3cccc(F)c3c(=O)[nH]2)co1 +509013,CCCc1nc(-c2nc3c(c(F)ccc3)c(=O)[nH]2)co1,274.09863,[M+H]+,20.0,test,CCCc1nc(-c2nc3cccc(F)c3c(=O)[nH]2)co1 +509014,CCCc1nc(-c2nc3c(c(F)ccc3)c(=O)[nH]2)co1,274.09863,[M+H]+,45.0,test,CCCc1nc(-c2nc3cccc(F)c3c(=O)[nH]2)co1 +509015,CC1CCc2c3c(cc(F)c2)c(=O)c(C(=O)O)cn31,262.0874,[M+H]+,20.0,test,CC1CCc2cc(F)cc3c(=O)c(C(=O)O)cn1c23 +509016,CC1CCc2c3c(cc(F)c2)c(=O)c(C(=O)O)cn31,262.0874,[M+H]+,20.0,test,CC1CCc2cc(F)cc3c(=O)c(C(=O)O)cn1c23 +509017,CC1CCc2c3c(cc(F)c2)c(=O)c(C(=O)O)cn31,262.0874,[M+H]+,60.0,test,CC1CCc2cc(F)cc3c(=O)c(C(=O)O)cn1c23 +509018,CC1CCc2c3c(cc(F)c2)c(=O)c(C(=O)O)cn31,262.0874,[M+H]+,20.0,test,CC1CCc2cc(F)cc3c(=O)c(C(=O)O)cn1c23 +509019,CC1CCc2c3c(cc(F)c2)c(=O)c(C(=O)O)cn31,262.0874,[M+H]+,75.0,test,CC1CCc2cc(F)cc3c(=O)c(C(=O)O)cn1c23 +509020,Cc1cc(S(=O)(=O)Nc2cc(F)c(C(=O)O)cc2)ccc1,308.03983,[M-H]-,20.0,test,Cc1cccc(S(=O)(=O)Nc2ccc(C(=O)O)c(F)c2)c1 +509021,Cc1cc(S(=O)(=O)Nc2cc(F)c(C(=O)O)cc2)ccc1,308.03983,[M-H]-,20.0,test,Cc1cccc(S(=O)(=O)Nc2ccc(C(=O)O)c(F)c2)c1 +509022,Cc1cc(S(=O)(=O)Nc2cc(F)c(C(=O)O)cc2)ccc1,308.03983,[M-H]-,60.0,test,Cc1cccc(S(=O)(=O)Nc2ccc(C(=O)O)c(F)c2)c1 +509023,Cc1cc(S(=O)(=O)Nc2cc(F)c(C(=O)O)cc2)ccc1,308.03983,[M-H]-,20.0,test,Cc1cccc(S(=O)(=O)Nc2ccc(C(=O)O)c(F)c2)c1 +509024,Cc1cc(S(=O)(=O)Nc2cc(F)c(C(=O)O)cc2)ccc1,308.03983,[M-H]-,45.0,test,Cc1cccc(S(=O)(=O)Nc2ccc(C(=O)O)c(F)c2)c1 +509025,Cc1cc(S(=O)(=O)Nc2cc(F)c(C(=O)O)cc2)ccc1,308.03983,[M-H]-,60.0,test,Cc1cccc(S(=O)(=O)Nc2ccc(C(=O)O)c(F)c2)c1 +509026,Cc1cc(S(=O)(=O)Nc2cc(F)c(C(=O)O)cc2)ccc1,308.03983,[M-H]-,20.0,test,Cc1cccc(S(=O)(=O)Nc2ccc(C(=O)O)c(F)c2)c1 +509027,Cc1cc(S(=O)(=O)Nc2cc(F)c(C(=O)O)cc2)ccc1,308.03983,[M-H]-,45.0,test,Cc1cccc(S(=O)(=O)Nc2ccc(C(=O)O)c(F)c2)c1 +509028,CC(C)c1nc2c([nH]1)C(=O)C(=O)c1ccccc1-2,239.0826,[M-H]-,45.0,test,CC(C)c1nc2c([nH]1)C(=O)C(=O)c1ccccc1-2 +509029,CC(C)c1nc2c([nH]1)C(=O)C(=O)c1ccccc1-2,239.0826,[M-H]-,45.0,test,CC(C)c1nc2c([nH]1)C(=O)C(=O)c1ccccc1-2 +509030,CC(C)c1nc2c([nH]1)C(=O)C(=O)c1ccccc1-2,239.0826,[M-H]-,20.0,test,CC(C)c1nc2c([nH]1)C(=O)C(=O)c1ccccc1-2 +509031,CC(C)c1nc2c([nH]1)C(=O)C(=O)c1ccccc1-2,239.0826,[M-H]-,60.0,test,CC(C)c1nc2c([nH]1)C(=O)C(=O)c1ccccc1-2 +509032,CC(C)c1nc2c([nH]1)C(=O)C(=O)c1ccccc1-2,239.0826,[M-H]-,45.0,test,CC(C)c1nc2c([nH]1)C(=O)C(=O)c1ccccc1-2 +509033,Nc1ccc(/C=C/c2nc(C(=O)O)ccc2)cc1,241.09715,[M+H]+,20.0,test,Nc1ccc(/C=C/c2cccc(C(=O)O)n2)cc1 +509034,Nc1ccc(/C=C/c2nc(C(=O)O)ccc2)cc1,241.09715,[M+H]+,20.0,test,Nc1ccc(/C=C/c2cccc(C(=O)O)n2)cc1 +509035,Nc1ccc(/C=C/c2nc(C(=O)O)ccc2)cc1,241.09715,[M+H]+,60.0,test,Nc1ccc(/C=C/c2cccc(C(=O)O)n2)cc1 +509036,Nc1ccc(/C=C/c2nc(C(=O)O)ccc2)cc1,241.09715,[M+H]+,30.0,test,Nc1ccc(/C=C/c2cccc(C(=O)O)n2)cc1 +509037,Nc1ccc(/C=C/c2nc(C(=O)O)ccc2)cc1,241.09715,[M+H]+,20.0,test,Nc1ccc(/C=C/c2cccc(C(=O)O)n2)cc1 +509038,Nc1ccc(/C=C/c2nc(C(=O)O)ccc2)cc1,241.09715,[M+H]+,60.0,test,Nc1ccc(/C=C/c2cccc(C(=O)O)n2)cc1 +509039,Nc1ccc(/C=C/c2nc(C(=O)O)ccc2)cc1,241.09715,[M+H]+,30.0,test,Nc1ccc(/C=C/c2cccc(C(=O)O)n2)cc1 +509040,Nc1ccc(/C=C/c2nc(C(=O)O)ccc2)cc1,241.09715,[M+H]+,20.0,test,Nc1ccc(/C=C/c2cccc(C(=O)O)n2)cc1 +509041,CC(C)c1nc2c([nH]1)C(=O)C(=O)c1ccccc1-2,241.09715,[M+H]+,20.0,test,CC(C)c1nc2c([nH]1)C(=O)C(=O)c1ccccc1-2 +509042,CC(C)c1nc2c([nH]1)C(=O)C(=O)c1ccccc1-2,241.09715,[M+H]+,20.0,test,CC(C)c1nc2c([nH]1)C(=O)C(=O)c1ccccc1-2 +509043,CC(C)c1nc2c([nH]1)C(=O)C(=O)c1ccccc1-2,241.09715,[M+H]+,60.0,test,CC(C)c1nc2c([nH]1)C(=O)C(=O)c1ccccc1-2 +509044,CC(C)c1nc2c([nH]1)C(=O)C(=O)c1ccccc1-2,241.09715,[M+H]+,20.0,test,CC(C)c1nc2c([nH]1)C(=O)C(=O)c1ccccc1-2 +509045,CC(C)c1nc2c([nH]1)C(=O)C(=O)c1ccccc1-2,241.09715,[M+H]+,45.0,test,CC(C)c1nc2c([nH]1)C(=O)C(=O)c1ccccc1-2 +509046,CC(C)c1nc2c([nH]1)C(=O)C(=O)c1ccccc1-2,241.09715,[M+H]+,60.0,test,CC(C)c1nc2c([nH]1)C(=O)C(=O)c1ccccc1-2 +509047,CC(C)c1nc2c([nH]1)C(=O)C(=O)c1ccccc1-2,241.09715,[M+H]+,20.0,test,CC(C)c1nc2c([nH]1)C(=O)C(=O)c1ccccc1-2 +509048,O=C(O)CCc1c2[nH]c3ccccc3c2ccn1,239.0826,[M-H]-,20.0,test,O=C(O)CCc1nccc2c1[nH]c1ccccc12 +509049,O=C(O)CCc1c2[nH]c3ccccc3c2ccn1,239.0826,[M-H]-,20.0,test,O=C(O)CCc1nccc2c1[nH]c1ccccc12 +509050,O=C(O)CCc1c2[nH]c3ccccc3c2ccn1,239.0826,[M-H]-,60.0,test,O=C(O)CCc1nccc2c1[nH]c1ccccc12 +509051,O=C(O)CCc1c2[nH]c3ccccc3c2ccn1,239.0826,[M-H]-,30.0,test,O=C(O)CCc1nccc2c1[nH]c1ccccc12 +509052,O=C(O)CCc1c2[nH]c3ccccc3c2ccn1,239.0826,[M-H]-,20.0,test,O=C(O)CCc1nccc2c1[nH]c1ccccc12 +509053,O=C(O)CCc1c2[nH]c3ccccc3c2ccn1,223.08659,[M+H-H2O]+,20.0,test,O=C(O)CCc1nccc2c1[nH]c1ccccc12 +509054,O=C(O)CCc1c2[nH]c3ccccc3c2ccn1,223.08659,[M+H-H2O]+,20.0,test,O=C(O)CCc1nccc2c1[nH]c1ccccc12 +509055,O=C(O)CCc1c2[nH]c3ccccc3c2ccn1,223.08659,[M+H-H2O]+,60.0,test,O=C(O)CCc1nccc2c1[nH]c1ccccc12 +509056,O=C(O)CCc1c2[nH]c3ccccc3c2ccn1,223.08659,[M+H-H2O]+,20.0,test,O=C(O)CCc1nccc2c1[nH]c1ccccc12 +509057,O=C(O)CCc1c2[nH]c3ccccc3c2ccn1,223.08659,[M+H-H2O]+,45.0,test,O=C(O)CCc1nccc2c1[nH]c1ccccc12 +509058,O=C(O)CCc1c2[nH]c3ccccc3c2ccn1,241.09715,[M+H]+,20.0,test,O=C(O)CCc1nccc2c1[nH]c1ccccc12 +509059,O=C(O)CCc1c2[nH]c3ccccc3c2ccn1,241.09715,[M+H]+,20.0,test,O=C(O)CCc1nccc2c1[nH]c1ccccc12 +509060,O=C(O)CCc1c2[nH]c3ccccc3c2ccn1,241.09715,[M+H]+,60.0,test,O=C(O)CCc1nccc2c1[nH]c1ccccc12 +509061,O=C(O)CCc1c2[nH]c3ccccc3c2ccn1,241.09715,[M+H]+,30.0,test,O=C(O)CCc1nccc2c1[nH]c1ccccc12 +509062,O=C(O)CCc1c2[nH]c3ccccc3c2ccn1,241.09715,[M+H]+,20.0,test,O=C(O)CCc1nccc2c1[nH]c1ccccc12 +509063,O=C(O)CCc1c2[nH]c3ccccc3c2ccn1,241.09715,[M+H]+,60.0,test,O=C(O)CCc1nccc2c1[nH]c1ccccc12 +509064,O=C(O)CCc1c2[nH]c3ccccc3c2ccn1,241.09715,[M+H]+,30.0,test,O=C(O)CCc1nccc2c1[nH]c1ccccc12 +509065,O=C(O)CCc1c2[nH]c3ccccc3c2ccn1,241.09715,[M+H]+,20.0,test,O=C(O)CCc1nccc2c1[nH]c1ccccc12 +509066,Cc1cc(=O)oc2c1ccc(OCc1n[nH]c(=S)o1)c2C,303.0445,[M-H]-,20.0,test,Cc1cc(=O)oc2c(C)c(OCc3n[nH]c(=S)o3)ccc12 +509067,Cc1cc(=O)oc2c1ccc(OCc1n[nH]c(=S)o1)c2C,303.0445,[M-H]-,20.0,test,Cc1cc(=O)oc2c(C)c(OCc3n[nH]c(=S)o3)ccc12 +509068,Cc1cc(=O)oc2c1ccc(OCc1n[nH]c(=S)o1)c2C,303.0445,[M-H]-,60.0,test,Cc1cc(=O)oc2c(C)c(OCc3n[nH]c(=S)o3)ccc12 +509069,Cc1cc(=O)oc2c1ccc(OCc1n[nH]c(=S)o1)c2C,303.0445,[M-H]-,15.0,test,Cc1cc(=O)oc2c(C)c(OCc3n[nH]c(=S)o3)ccc12 +509070,Cc1cc(=O)oc2c1ccc(OCc1n[nH]c(=S)o1)c2C,303.0445,[M-H]-,20.0,test,Cc1cc(=O)oc2c(C)c(OCc3n[nH]c(=S)o3)ccc12 +509071,Cc1cc(=O)oc2c1ccc(OCc1n[nH]c(=S)o1)c2C,305.05905,[M+H]+,20.0,test,Cc1cc(=O)oc2c(C)c(OCc3n[nH]c(=S)o3)ccc12 +509072,Cc1cc(=O)oc2c1ccc(OCc1n[nH]c(=S)o1)c2C,305.05905,[M+H]+,20.0,test,Cc1cc(=O)oc2c(C)c(OCc3n[nH]c(=S)o3)ccc12 +509073,Cc1cc(=O)oc2c1ccc(OCc1n[nH]c(=S)o1)c2C,305.05905,[M+H]+,60.0,test,Cc1cc(=O)oc2c(C)c(OCc3n[nH]c(=S)o3)ccc12 +509074,Cc1cc(=O)oc2c1ccc(OCc1n[nH]c(=S)o1)c2C,305.05905,[M+H]+,30.0,test,Cc1cc(=O)oc2c(C)c(OCc3n[nH]c(=S)o3)ccc12 +509075,Cc1cc(=O)oc2c1ccc(OCc1n[nH]c(=S)o1)c2C,305.05905,[M+H]+,20.0,test,Cc1cc(=O)oc2c(C)c(OCc3n[nH]c(=S)o3)ccc12 +509076,Cc1cc(=O)oc2c(C)c(OCc3n[nH]c(=S)o3)ccc12,303.0445,[M-H]-,20.0,test,Cc1cc(=O)oc2c(C)c(OCc3n[nH]c(=S)o3)ccc12 +509077,Cc1cc(=O)oc2c(C)c(OCc3n[nH]c(=S)o3)ccc12,303.0445,[M-H]-,20.0,test,Cc1cc(=O)oc2c(C)c(OCc3n[nH]c(=S)o3)ccc12 +509078,Cc1cc(=O)oc2c(C)c(OCc3n[nH]c(=S)o3)ccc12,303.0445,[M-H]-,60.0,test,Cc1cc(=O)oc2c(C)c(OCc3n[nH]c(=S)o3)ccc12 +509079,Cc1cc(=O)oc2c(C)c(OCc3n[nH]c(=S)o3)ccc12,303.0445,[M-H]-,15.0,test,Cc1cc(=O)oc2c(C)c(OCc3n[nH]c(=S)o3)ccc12 +509080,Cc1cc(=O)oc2c(C)c(OCc3n[nH]c(=S)o3)ccc12,303.0445,[M-H]-,20.0,test,Cc1cc(=O)oc2c(C)c(OCc3n[nH]c(=S)o3)ccc12 +509081,CCOC(=O)c1sc(NC(=O)c2ccco2)c(C#N)c1C,303.0445,[M-H]-,20.0,test,CCOC(=O)c1sc(NC(=O)c2ccco2)c(C#N)c1C +509082,CCOC(=O)c1sc(NC(=O)c2ccco2)c(C#N)c1C,303.0445,[M-H]-,20.0,test,CCOC(=O)c1sc(NC(=O)c2ccco2)c(C#N)c1C +509083,CCOC(=O)c1sc(NC(=O)c2ccco2)c(C#N)c1C,303.0445,[M-H]-,45.0,test,CCOC(=O)c1sc(NC(=O)c2ccco2)c(C#N)c1C +509084,CCOC(=O)c1sc(NC(=O)c2ccco2)c(C#N)c1C,303.0445,[M-H]-,60.0,test,CCOC(=O)c1sc(NC(=O)c2ccco2)c(C#N)c1C +509085,CCOC(=O)c1sc(NC(=O)c2ccco2)c(C#N)c1C,303.0445,[M-H]-,20.0,test,CCOC(=O)c1sc(NC(=O)c2ccco2)c(C#N)c1C +509086,CCOC(=O)c1sc(NC(=O)c2ccco2)c(C#N)c1C,303.0445,[M-H]-,45.0,test,CCOC(=O)c1sc(NC(=O)c2ccco2)c(C#N)c1C +509087,CCOC(=O)c1sc(NC(=O)c2ccco2)c(C#N)c1C,303.0445,[M-H]-,60.0,test,CCOC(=O)c1sc(NC(=O)c2ccco2)c(C#N)c1C +509088,CCOC(=O)c1sc(NC(=O)c2ccco2)c(C#N)c1C,303.0445,[M-H]-,20.0,test,CCOC(=O)c1sc(NC(=O)c2ccco2)c(C#N)c1C +509089,CCOC(=O)c1cnc2sc3cc(OC)ccc3n2c1=O,305.05905,[M+H]+,20.0,test,CCOC(=O)c1cnc2sc3cc(OC)ccc3n2c1=O +509090,CCOC(=O)c1cnc2sc3cc(OC)ccc3n2c1=O,305.05905,[M+H]+,20.0,test,CCOC(=O)c1cnc2sc3cc(OC)ccc3n2c1=O +509091,CCOC(=O)c1cnc2sc3cc(OC)ccc3n2c1=O,305.05905,[M+H]+,60.0,test,CCOC(=O)c1cnc2sc3cc(OC)ccc3n2c1=O +509092,CCOC(=O)c1cnc2sc3cc(OC)ccc3n2c1=O,305.05905,[M+H]+,30.0,test,CCOC(=O)c1cnc2sc3cc(OC)ccc3n2c1=O +509093,CCOC(=O)c1cnc2sc3cc(OC)ccc3n2c1=O,305.05905,[M+H]+,20.0,test,CCOC(=O)c1cnc2sc3cc(OC)ccc3n2c1=O +509094,Cc1cc(=O)oc2c(C)c(OCc3n[nH]c(=S)o3)ccc12,305.05905,[M+H]+,20.0,test,Cc1cc(=O)oc2c(C)c(OCc3n[nH]c(=S)o3)ccc12 +509095,Cc1cc(=O)oc2c(C)c(OCc3n[nH]c(=S)o3)ccc12,305.05905,[M+H]+,20.0,test,Cc1cc(=O)oc2c(C)c(OCc3n[nH]c(=S)o3)ccc12 +509096,Cc1cc(=O)oc2c(C)c(OCc3n[nH]c(=S)o3)ccc12,305.05905,[M+H]+,60.0,test,Cc1cc(=O)oc2c(C)c(OCc3n[nH]c(=S)o3)ccc12 +509097,Cc1cc(=O)oc2c(C)c(OCc3n[nH]c(=S)o3)ccc12,305.05905,[M+H]+,30.0,test,Cc1cc(=O)oc2c(C)c(OCc3n[nH]c(=S)o3)ccc12 +509098,Cc1cc(=O)oc2c(C)c(OCc3n[nH]c(=S)o3)ccc12,305.05905,[M+H]+,20.0,test,Cc1cc(=O)oc2c(C)c(OCc3n[nH]c(=S)o3)ccc12 +509099,S=c1[nH]cc(-c2ccccc2)n1Cc1ccco1,257.07431,[M+H]+,15.0,test,S=c1[nH]cc(-c2ccccc2)n1Cc1ccco1 +509100,S=c1[nH]cc(-c2ccccc2)n1Cc1ccco1,257.07431,[M+H]+,15.0,test,S=c1[nH]cc(-c2ccccc2)n1Cc1ccco1 +509101,S=c1[nH]cc(-c2ccccc2)n1Cc1ccco1,257.07431,[M+H]+,20.0,test,S=c1[nH]cc(-c2ccccc2)n1Cc1ccco1 +509102,S=c1[nH]cc(-c2ccccc2)n1Cc1ccco1,257.07431,[M+H]+,60.0,test,S=c1[nH]cc(-c2ccccc2)n1Cc1ccco1 +509103,S=c1[nH]cc(-c2ccccc2)n1Cc1ccco1,257.07431,[M+H]+,15.0,test,S=c1[nH]cc(-c2ccccc2)n1Cc1ccco1 +509104,Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2)cc1,299.06082,[M-H]-,20.0,test,Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1 +509105,Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2)cc1,299.06082,[M-H]-,20.0,test,Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1 +509106,Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2)cc1,299.06082,[M-H]-,60.0,test,Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1 +509107,Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2)cc1,299.06082,[M-H]-,20.0,test,Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1 +509108,Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2)cc1,299.06082,[M-H]-,45.0,test,Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1 +509109,Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2)cc1,301.07537,[M+H]+,20.0,test,Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1 +509110,Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2)cc1,301.07537,[M+H]+,20.0,test,Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1 +509111,Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2)cc1,301.07537,[M+H]+,60.0,test,Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1 +509112,Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2)cc1,301.07537,[M+H]+,30.0,test,Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1 +509113,Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2)cc1,301.07537,[M+H]+,20.0,test,Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1 +509114,Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2)cc1,301.07537,[M+H]+,60.0,test,Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1 +509115,Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2)cc1,301.07537,[M+H]+,30.0,test,Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1 +509116,Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2)cc1,301.07537,[M+H]+,20.0,test,Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1 +509117,COc1ccc(C(=O)CSc2c3[nH]cnc3ncn2)cc1,299.06082,[M-H]-,20.0,test,COc1ccc(C(=O)CSc2ncnc3nc[nH]c23)cc1 +509118,COc1ccc(C(=O)CSc2c3[nH]cnc3ncn2)cc1,299.06082,[M-H]-,20.0,test,COc1ccc(C(=O)CSc2ncnc3nc[nH]c23)cc1 +509119,COc1ccc(C(=O)CSc2c3[nH]cnc3ncn2)cc1,299.06082,[M-H]-,60.0,test,COc1ccc(C(=O)CSc2ncnc3nc[nH]c23)cc1 +509120,COc1ccc(C(=O)CSc2c3[nH]cnc3ncn2)cc1,299.06082,[M-H]-,30.0,test,COc1ccc(C(=O)CSc2ncnc3nc[nH]c23)cc1 +509121,COc1ccc(C(=O)CSc2c3[nH]cnc3ncn2)cc1,299.06082,[M-H]-,20.0,test,COc1ccc(C(=O)CSc2ncnc3nc[nH]c23)cc1 +509122,COc1ccc(C(=O)CSc2c3[nH]cnc3ncn2)cc1,299.06082,[M-H]-,60.0,test,COc1ccc(C(=O)CSc2ncnc3nc[nH]c23)cc1 +509123,COc1ccc(C(=O)CSc2c3[nH]cnc3ncn2)cc1,299.06082,[M-H]-,30.0,test,COc1ccc(C(=O)CSc2ncnc3nc[nH]c23)cc1 +509124,COc1ccc(C(=O)CSc2c3[nH]cnc3ncn2)cc1,299.06082,[M-H]-,20.0,test,COc1ccc(C(=O)CSc2ncnc3nc[nH]c23)cc1 +509125,COc1ccc(C(=O)CSc2c3[nH]cnc3ncn2)cc1,301.07537,[M+H]+,20.0,test,COc1ccc(C(=O)CSc2ncnc3nc[nH]c23)cc1 +509126,COc1ccc(C(=O)CSc2c3[nH]cnc3ncn2)cc1,301.07537,[M+H]+,20.0,test,COc1ccc(C(=O)CSc2ncnc3nc[nH]c23)cc1 +509127,COc1ccc(C(=O)CSc2c3[nH]cnc3ncn2)cc1,301.07537,[M+H]+,60.0,test,COc1ccc(C(=O)CSc2ncnc3nc[nH]c23)cc1 +509128,COc1ccc(C(=O)CSc2c3[nH]cnc3ncn2)cc1,301.07537,[M+H]+,15.0,test,COc1ccc(C(=O)CSc2ncnc3nc[nH]c23)cc1 +509129,COc1ccc(C(=O)CSc2c3[nH]cnc3ncn2)cc1,301.07537,[M+H]+,20.0,test,COc1ccc(C(=O)CSc2ncnc3nc[nH]c23)cc1 +509130,COc1ccc(C(=O)CSc2c3[nH]cnc3ncn2)cc1,301.07537,[M+H]+,60.0,test,COc1ccc(C(=O)CSc2ncnc3nc[nH]c23)cc1 +509131,COc1ccc(C(=O)CSc2c3[nH]cnc3ncn2)cc1,301.07537,[M+H]+,15.0,test,COc1ccc(C(=O)CSc2ncnc3nc[nH]c23)cc1 +509132,COc1ccc(C(=O)CSc2c3[nH]cnc3ncn2)cc1,301.07537,[M+H]+,20.0,test,COc1ccc(C(=O)CSc2ncnc3nc[nH]c23)cc1 +509133,O=c1[nH]c2ccccc2c(=O)n1CCSc1ncccn1,299.06082,[M-H]-,20.0,test,O=c1[nH]c2ccccc2c(=O)n1CCSc1ncccn1 +509134,O=c1[nH]c2ccccc2c(=O)n1CCSc1ncccn1,299.06082,[M-H]-,20.0,test,O=c1[nH]c2ccccc2c(=O)n1CCSc1ncccn1 +509135,O=c1[nH]c2ccccc2c(=O)n1CCSc1ncccn1,299.06082,[M-H]-,60.0,test,O=c1[nH]c2ccccc2c(=O)n1CCSc1ncccn1 +509136,O=c1[nH]c2ccccc2c(=O)n1CCSc1ncccn1,299.06082,[M-H]-,15.0,test,O=c1[nH]c2ccccc2c(=O)n1CCSc1ncccn1 +509137,O=c1[nH]c2ccccc2c(=O)n1CCSc1ncccn1,299.06082,[M-H]-,20.0,test,O=c1[nH]c2ccccc2c(=O)n1CCSc1ncccn1 +509138,COc1ccc(C(=O)CSc2ncnc3nc[nH]c23)cc1,299.06082,[M-H]-,20.0,test,COc1ccc(C(=O)CSc2ncnc3nc[nH]c23)cc1 +509139,COc1ccc(C(=O)CSc2ncnc3nc[nH]c23)cc1,299.06082,[M-H]-,20.0,test,COc1ccc(C(=O)CSc2ncnc3nc[nH]c23)cc1 +509140,COc1ccc(C(=O)CSc2ncnc3nc[nH]c23)cc1,299.06082,[M-H]-,60.0,test,COc1ccc(C(=O)CSc2ncnc3nc[nH]c23)cc1 +509141,COc1ccc(C(=O)CSc2ncnc3nc[nH]c23)cc1,299.06082,[M-H]-,30.0,test,COc1ccc(C(=O)CSc2ncnc3nc[nH]c23)cc1 +509142,COc1ccc(C(=O)CSc2ncnc3nc[nH]c23)cc1,299.06082,[M-H]-,20.0,test,COc1ccc(C(=O)CSc2ncnc3nc[nH]c23)cc1 +509143,COc1ccc(C(=O)CSc2ncnc3nc[nH]c23)cc1,299.06082,[M-H]-,30.0,test,COc1ccc(C(=O)CSc2ncnc3nc[nH]c23)cc1 +509144,COc1ccc(C(=O)CSc2ncnc3nc[nH]c23)cc1,299.06082,[M-H]-,60.0,test,COc1ccc(C(=O)CSc2ncnc3nc[nH]c23)cc1 +509145,COc1ccc(C(=O)CSc2ncnc3nc[nH]c23)cc1,299.06082,[M-H]-,20.0,test,COc1ccc(C(=O)CSc2ncnc3nc[nH]c23)cc1 +509146,O=S(=O)(Nc1ccccn1)c1ccc(-n2cccn2)cc1,299.06082,[M-H]-,20.0,test,O=S(=O)(Nc1ccccn1)c1ccc(-n2cccn2)cc1 +509147,O=S(=O)(Nc1ccccn1)c1ccc(-n2cccn2)cc1,299.06082,[M-H]-,20.0,test,O=S(=O)(Nc1ccccn1)c1ccc(-n2cccn2)cc1 +509148,O=S(=O)(Nc1ccccn1)c1ccc(-n2cccn2)cc1,299.06082,[M-H]-,60.0,test,O=S(=O)(Nc1ccccn1)c1ccc(-n2cccn2)cc1 +509149,O=S(=O)(Nc1ccccn1)c1ccc(-n2cccn2)cc1,299.06082,[M-H]-,30.0,test,O=S(=O)(Nc1ccccn1)c1ccc(-n2cccn2)cc1 +509150,O=S(=O)(Nc1ccccn1)c1ccc(-n2cccn2)cc1,299.06082,[M-H]-,20.0,test,O=S(=O)(Nc1ccccn1)c1ccc(-n2cccn2)cc1 +509151,O=S(=O)(Nc1ccccn1)c1ccc(-n2cccn2)cc1,299.06082,[M-H]-,30.0,test,O=S(=O)(Nc1ccccn1)c1ccc(-n2cccn2)cc1 +509152,O=S(=O)(Nc1ccccn1)c1ccc(-n2cccn2)cc1,299.06082,[M-H]-,20.0,test,O=S(=O)(Nc1ccccn1)c1ccc(-n2cccn2)cc1 +509153,O=S(=O)(Nc1ccccn1)c1ccc(-n2cccn2)cc1,299.06082,[M-H]-,60.0,test,O=S(=O)(Nc1ccccn1)c1ccc(-n2cccn2)cc1 +509154,Cc1cc(=O)nc(SCC(=O)Nc2ccccc2C#N)[nH]1,299.06082,[M-H]-,20.0,test,Cc1cc(=O)nc(SCC(=O)Nc2ccccc2C#N)[nH]1 +509155,Cc1cc(=O)nc(SCC(=O)Nc2ccccc2C#N)[nH]1,299.06082,[M-H]-,20.0,test,Cc1cc(=O)nc(SCC(=O)Nc2ccccc2C#N)[nH]1 +509156,Cc1cc(=O)nc(SCC(=O)Nc2ccccc2C#N)[nH]1,299.06082,[M-H]-,60.0,test,Cc1cc(=O)nc(SCC(=O)Nc2ccccc2C#N)[nH]1 +509157,Cc1cc(=O)nc(SCC(=O)Nc2ccccc2C#N)[nH]1,299.06082,[M-H]-,15.0,test,Cc1cc(=O)nc(SCC(=O)Nc2ccccc2C#N)[nH]1 +509158,Cc1cc(=O)nc(SCC(=O)Nc2ccccc2C#N)[nH]1,299.06082,[M-H]-,20.0,test,Cc1cc(=O)nc(SCC(=O)Nc2ccccc2C#N)[nH]1 +509159,N#Cc1cccc(NC(=O)OCCSc2ncccn2)c1,299.06082,[M-H]-,20.0,test,N#Cc1cccc(NC(=O)OCCSc2ncccn2)c1 +509160,N#Cc1cccc(NC(=O)OCCSc2ncccn2)c1,299.06082,[M-H]-,20.0,test,N#Cc1cccc(NC(=O)OCCSc2ncccn2)c1 +509161,N#Cc1cccc(NC(=O)OCCSc2ncccn2)c1,299.06082,[M-H]-,60.0,test,N#Cc1cccc(NC(=O)OCCSc2ncccn2)c1 +509162,N#Cc1cccc(NC(=O)OCCSc2ncccn2)c1,299.06082,[M-H]-,15.0,test,N#Cc1cccc(NC(=O)OCCSc2ncccn2)c1 +509163,N#Cc1cccc(NC(=O)OCCSc2ncccn2)c1,299.06082,[M-H]-,20.0,test,N#Cc1cccc(NC(=O)OCCSc2ncccn2)c1 +509164,N#Cc1cccc(NC(=O)OCCSc2ncccn2)c1,299.06082,[M-H]-,15.0,test,N#Cc1cccc(NC(=O)OCCSc2ncccn2)c1 +509165,N#Cc1cccc(NC(=O)OCCSc2ncccn2)c1,299.06082,[M-H]-,20.0,test,N#Cc1cccc(NC(=O)OCCSc2ncccn2)c1 +509166,N#Cc1cccc(NC(=O)OCCSc2ncccn2)c1,299.06082,[M-H]-,60.0,test,N#Cc1cccc(NC(=O)OCCSc2ncccn2)c1 +509167,N#Cc1cccc(NC(=O)OCCSc2ncccn2)c1,301.07537,[M+H]+,20.0,test,N#Cc1cccc(NC(=O)OCCSc2ncccn2)c1 +509168,N#Cc1cccc(NC(=O)OCCSc2ncccn2)c1,301.07537,[M+H]+,20.0,test,N#Cc1cccc(NC(=O)OCCSc2ncccn2)c1 +509169,N#Cc1cccc(NC(=O)OCCSc2ncccn2)c1,301.07537,[M+H]+,60.0,test,N#Cc1cccc(NC(=O)OCCSc2ncccn2)c1 +509170,N#Cc1cccc(NC(=O)OCCSc2ncccn2)c1,301.07537,[M+H]+,15.0,test,N#Cc1cccc(NC(=O)OCCSc2ncccn2)c1 +509171,N#Cc1cccc(NC(=O)OCCSc2ncccn2)c1,301.07537,[M+H]+,20.0,test,N#Cc1cccc(NC(=O)OCCSc2ncccn2)c1 +509172,Cc1cc(=O)nc(SCC(=O)Nc2ccccc2C#N)[nH]1,301.07537,[M+H]+,20.0,test,Cc1cc(=O)nc(SCC(=O)Nc2ccccc2C#N)[nH]1 +509173,Cc1cc(=O)nc(SCC(=O)Nc2ccccc2C#N)[nH]1,301.07537,[M+H]+,20.0,test,Cc1cc(=O)nc(SCC(=O)Nc2ccccc2C#N)[nH]1 +509174,Cc1cc(=O)nc(SCC(=O)Nc2ccccc2C#N)[nH]1,301.07537,[M+H]+,30.0,test,Cc1cc(=O)nc(SCC(=O)Nc2ccccc2C#N)[nH]1 +509175,Cc1cc(=O)nc(SCC(=O)Nc2ccccc2C#N)[nH]1,301.07537,[M+H]+,60.0,test,Cc1cc(=O)nc(SCC(=O)Nc2ccccc2C#N)[nH]1 +509176,Cc1cc(=O)nc(SCC(=O)Nc2ccccc2C#N)[nH]1,301.07537,[M+H]+,20.0,test,Cc1cc(=O)nc(SCC(=O)Nc2ccccc2C#N)[nH]1 +509177,O=c1[nH]c2ccccc2c(=O)n1CCSc1ncccn1,301.07537,[M+H]+,20.0,test,O=c1[nH]c2ccccc2c(=O)n1CCSc1ncccn1 +509178,O=c1[nH]c2ccccc2c(=O)n1CCSc1ncccn1,301.07537,[M+H]+,20.0,test,O=c1[nH]c2ccccc2c(=O)n1CCSc1ncccn1 +509179,O=c1[nH]c2ccccc2c(=O)n1CCSc1ncccn1,301.07537,[M+H]+,60.0,test,O=c1[nH]c2ccccc2c(=O)n1CCSc1ncccn1 +509180,O=c1[nH]c2ccccc2c(=O)n1CCSc1ncccn1,301.07537,[M+H]+,15.0,test,O=c1[nH]c2ccccc2c(=O)n1CCSc1ncccn1 +509181,O=c1[nH]c2ccccc2c(=O)n1CCSc1ncccn1,301.07537,[M+H]+,20.0,test,O=c1[nH]c2ccccc2c(=O)n1CCSc1ncccn1 +509182,COc1ccc(C(=O)CSc2ncnc3nc[nH]c23)cc1,301.07537,[M+H]+,20.0,test,COc1ccc(C(=O)CSc2ncnc3nc[nH]c23)cc1 +509183,COc1ccc(C(=O)CSc2ncnc3nc[nH]c23)cc1,301.07537,[M+H]+,20.0,test,COc1ccc(C(=O)CSc2ncnc3nc[nH]c23)cc1 +509184,COc1ccc(C(=O)CSc2ncnc3nc[nH]c23)cc1,301.07537,[M+H]+,60.0,test,COc1ccc(C(=O)CSc2ncnc3nc[nH]c23)cc1 +509185,COc1ccc(C(=O)CSc2ncnc3nc[nH]c23)cc1,301.07537,[M+H]+,30.0,test,COc1ccc(C(=O)CSc2ncnc3nc[nH]c23)cc1 +509186,COc1ccc(C(=O)CSc2ncnc3nc[nH]c23)cc1,301.07537,[M+H]+,20.0,test,COc1ccc(C(=O)CSc2ncnc3nc[nH]c23)cc1 +509187,COc1ccc(C(=O)CSc2ncnc3nc[nH]c23)cc1,301.07537,[M+H]+,30.0,test,COc1ccc(C(=O)CSc2ncnc3nc[nH]c23)cc1 +509188,COc1ccc(C(=O)CSc2ncnc3nc[nH]c23)cc1,301.07537,[M+H]+,60.0,test,COc1ccc(C(=O)CSc2ncnc3nc[nH]c23)cc1 +509189,COc1ccc(C(=O)CSc2ncnc3nc[nH]c23)cc1,301.07537,[M+H]+,20.0,test,COc1ccc(C(=O)CSc2ncnc3nc[nH]c23)cc1 +509190,O=S(=O)(Nc1ccccn1)c1ccc(-n2cccn2)cc1,301.07537,[M+H]+,20.0,test,O=S(=O)(Nc1ccccn1)c1ccc(-n2cccn2)cc1 +509191,O=S(=O)(Nc1ccccn1)c1ccc(-n2cccn2)cc1,301.07537,[M+H]+,20.0,test,O=S(=O)(Nc1ccccn1)c1ccc(-n2cccn2)cc1 +509192,O=S(=O)(Nc1ccccn1)c1ccc(-n2cccn2)cc1,301.07537,[M+H]+,30.0,test,O=S(=O)(Nc1ccccn1)c1ccc(-n2cccn2)cc1 +509193,O=S(=O)(Nc1ccccn1)c1ccc(-n2cccn2)cc1,301.07537,[M+H]+,60.0,test,O=S(=O)(Nc1ccccn1)c1ccc(-n2cccn2)cc1 +509194,O=S(=O)(Nc1ccccn1)c1ccc(-n2cccn2)cc1,301.07537,[M+H]+,15.0,test,O=S(=O)(Nc1ccccn1)c1ccc(-n2cccn2)cc1 +509195,O=S(=O)(Nc1ccccn1)c1ccc(-n2cccn2)cc1,301.07537,[M+H]+,20.0,test,O=S(=O)(Nc1ccccn1)c1ccc(-n2cccn2)cc1 +509196,O=S(=O)(Nc1ccccn1)c1ccc(-n2cccn2)cc1,301.07537,[M+H]+,60.0,test,O=S(=O)(Nc1ccccn1)c1ccc(-n2cccn2)cc1 +509197,O=S(=O)(Nc1ccccn1)c1ccc(-n2cccn2)cc1,301.07537,[M+H]+,20.0,test,O=S(=O)(Nc1ccccn1)c1ccc(-n2cccn2)cc1 +509198,Nc1nc(-c2ccccc2)nn1S(=O)(=O)c1ccccc1,301.07537,[M+H]+,20.0,test,Nc1nc(-c2ccccc2)nn1S(=O)(=O)c1ccccc1 +509199,Nc1nc(-c2ccccc2)nn1S(=O)(=O)c1ccccc1,301.07537,[M+H]+,20.0,test,Nc1nc(-c2ccccc2)nn1S(=O)(=O)c1ccccc1 +509200,Nc1nc(-c2ccccc2)nn1S(=O)(=O)c1ccccc1,301.07537,[M+H]+,60.0,test,Nc1nc(-c2ccccc2)nn1S(=O)(=O)c1ccccc1 +509201,Nc1nc(-c2ccccc2)nn1S(=O)(=O)c1ccccc1,301.07537,[M+H]+,30.0,test,Nc1nc(-c2ccccc2)nn1S(=O)(=O)c1ccccc1 +509202,Nc1nc(-c2ccccc2)nn1S(=O)(=O)c1ccccc1,301.07537,[M+H]+,20.0,test,Nc1nc(-c2ccccc2)nn1S(=O)(=O)c1ccccc1 +509203,Nc1nc(-c2ccccc2)nn1S(=O)(=O)c1ccccc1,301.07537,[M+H]+,60.0,test,Nc1nc(-c2ccccc2)nn1S(=O)(=O)c1ccccc1 +509204,Nc1nc(-c2ccccc2)nn1S(=O)(=O)c1ccccc1,301.07537,[M+H]+,30.0,test,Nc1nc(-c2ccccc2)nn1S(=O)(=O)c1ccccc1 +509205,Nc1nc(-c2ccccc2)nn1S(=O)(=O)c1ccccc1,301.07537,[M+H]+,20.0,test,Nc1nc(-c2ccccc2)nn1S(=O)(=O)c1ccccc1 +509206,Cc1c(S(=O)(=O)Nc2ccccc2-n2ccnn2)cc(C(=O)O)o1,347.04556,[M-H]-,20.0,test,Cc1oc(C(=O)O)cc1S(=O)(=O)Nc1ccccc1-n1ccnn1 +509207,Cc1c(S(=O)(=O)Nc2ccccc2-n2ccnn2)cc(C(=O)O)o1,347.04556,[M-H]-,20.0,test,Cc1oc(C(=O)O)cc1S(=O)(=O)Nc1ccccc1-n1ccnn1 +509208,Cc1c(S(=O)(=O)Nc2ccccc2-n2ccnn2)cc(C(=O)O)o1,347.04556,[M-H]-,60.0,test,Cc1oc(C(=O)O)cc1S(=O)(=O)Nc1ccccc1-n1ccnn1 +509209,Cc1c(S(=O)(=O)Nc2ccccc2-n2ccnn2)cc(C(=O)O)o1,347.04556,[M-H]-,30.0,test,Cc1oc(C(=O)O)cc1S(=O)(=O)Nc1ccccc1-n1ccnn1 +509210,Cc1c(S(=O)(=O)Nc2ccccc2-n2ccnn2)cc(C(=O)O)o1,347.04556,[M-H]-,20.0,test,Cc1oc(C(=O)O)cc1S(=O)(=O)Nc1ccccc1-n1ccnn1 +509211,Cc1c(S(=O)(=O)Nc2ccccc2-n2ccnn2)cc(C(=O)O)o1,349.06012,[M+H]+,20.0,test,Cc1oc(C(=O)O)cc1S(=O)(=O)Nc1ccccc1-n1ccnn1 +509212,Cc1c(S(=O)(=O)Nc2ccccc2-n2ccnn2)cc(C(=O)O)o1,349.06012,[M+H]+,20.0,test,Cc1oc(C(=O)O)cc1S(=O)(=O)Nc1ccccc1-n1ccnn1 +509213,Cc1c(S(=O)(=O)Nc2ccccc2-n2ccnn2)cc(C(=O)O)o1,349.06012,[M+H]+,60.0,test,Cc1oc(C(=O)O)cc1S(=O)(=O)Nc1ccccc1-n1ccnn1 +509214,Cc1c(S(=O)(=O)Nc2ccccc2-n2ccnn2)cc(C(=O)O)o1,349.06012,[M+H]+,30.0,test,Cc1oc(C(=O)O)cc1S(=O)(=O)Nc1ccccc1-n1ccnn1 +509215,Cc1c(S(=O)(=O)Nc2ccccc2-n2ccnn2)cc(C(=O)O)o1,349.06012,[M+H]+,20.0,test,Cc1oc(C(=O)O)cc1S(=O)(=O)Nc1ccccc1-n1ccnn1 +509216,Cc1c(Sc2ccncc2)c2c(cc1)[nH]c(N)nc2=O,283.06591,[M-H]-,30.0,test,Cc1ccc2[nH]c(N)nc(=O)c2c1Sc1ccncc1 +509217,Cc1c(Sc2ccncc2)c2c(cc1)[nH]c(N)nc2=O,283.06591,[M-H]-,30.0,test,Cc1ccc2[nH]c(N)nc(=O)c2c1Sc1ccncc1 +509218,Cc1c(Sc2ccncc2)c2c(cc1)[nH]c(N)nc2=O,283.06591,[M-H]-,20.0,test,Cc1ccc2[nH]c(N)nc(=O)c2c1Sc1ccncc1 +509219,Cc1c(Sc2ccncc2)c2c(cc1)[nH]c(N)nc2=O,283.06591,[M-H]-,60.0,test,Cc1ccc2[nH]c(N)nc(=O)c2c1Sc1ccncc1 +509220,Cc1c(Sc2ccncc2)c2c(cc1)[nH]c(N)nc2=O,283.06591,[M-H]-,30.0,test,Cc1ccc2[nH]c(N)nc(=O)c2c1Sc1ccncc1 +509221,Cc1c(Sc2ccncc2)c2c(cc1)[nH]c(N)nc2=O,285.08046,[M+H]+,20.0,test,Cc1ccc2[nH]c(N)nc(=O)c2c1Sc1ccncc1 +509222,Cc1c(Sc2ccncc2)c2c(cc1)[nH]c(N)nc2=O,285.08046,[M+H]+,20.0,test,Cc1ccc2[nH]c(N)nc(=O)c2c1Sc1ccncc1 +509223,Cc1c(Sc2ccncc2)c2c(cc1)[nH]c(N)nc2=O,285.08046,[M+H]+,60.0,test,Cc1ccc2[nH]c(N)nc(=O)c2c1Sc1ccncc1 +509224,Cc1c(Sc2ccncc2)c2c(cc1)[nH]c(N)nc2=O,285.08046,[M+H]+,20.0,test,Cc1ccc2[nH]c(N)nc(=O)c2c1Sc1ccncc1 +509225,Cc1c(Sc2ccncc2)c2c(cc1)[nH]c(N)nc2=O,285.08046,[M+H]+,45.0,test,Cc1ccc2[nH]c(N)nc(=O)c2c1Sc1ccncc1 +509226,Cc1c(Sc2ccncc2)c2c(cc1)[nH]c(N)nc2=O,285.08046,[M+H]+,60.0,test,Cc1ccc2[nH]c(N)nc(=O)c2c1Sc1ccncc1 +509227,Cc1c(Sc2ccncc2)c2c(cc1)[nH]c(N)nc2=O,285.08046,[M+H]+,20.0,test,Cc1ccc2[nH]c(N)nc(=O)c2c1Sc1ccncc1 +509228,Cc1c(Sc2ccncc2)c2c(cc1)[nH]c(N)nc2=O,285.08046,[M+H]+,45.0,test,Cc1ccc2[nH]c(N)nc(=O)c2c1Sc1ccncc1 +509229,O=c1c2c(nc(Nc3ccccc3)s2)nc2SCCCn21,315.03798,[M-H]-,20.0,test,O=c1c2sc(Nc3ccccc3)nc2nc2n1CCCS2 +509230,O=c1c2c(nc(Nc3ccccc3)s2)nc2SCCCn21,315.03798,[M-H]-,20.0,test,O=c1c2sc(Nc3ccccc3)nc2nc2n1CCCS2 +509231,O=c1c2c(nc(Nc3ccccc3)s2)nc2SCCCn21,315.03798,[M-H]-,60.0,test,O=c1c2sc(Nc3ccccc3)nc2nc2n1CCCS2 +509232,O=c1c2c(nc(Nc3ccccc3)s2)nc2SCCCn21,315.03798,[M-H]-,20.0,test,O=c1c2sc(Nc3ccccc3)nc2nc2n1CCCS2 +509233,O=c1c2c(nc(Nc3ccccc3)s2)nc2SCCCn21,315.03798,[M-H]-,45.0,test,O=c1c2sc(Nc3ccccc3)nc2nc2n1CCCS2 +509234,O=c1c2c(nc(Nc3ccccc3)s2)nc2SCCCn21,317.05253,[M+H]+,20.0,test,O=c1c2sc(Nc3ccccc3)nc2nc2n1CCCS2 +509235,O=c1c2c(nc(Nc3ccccc3)s2)nc2SCCCn21,317.05253,[M+H]+,20.0,test,O=c1c2sc(Nc3ccccc3)nc2nc2n1CCCS2 +509236,O=c1c2c(nc(Nc3ccccc3)s2)nc2SCCCn21,317.05253,[M+H]+,60.0,test,O=c1c2sc(Nc3ccccc3)nc2nc2n1CCCS2 +509237,O=c1c2c(nc(Nc3ccccc3)s2)nc2SCCCn21,317.05253,[M+H]+,20.0,test,O=c1c2sc(Nc3ccccc3)nc2nc2n1CCCS2 +509238,O=c1c2c(nc(Nc3ccccc3)s2)nc2SCCCn21,317.05253,[M+H]+,60.0,test,O=c1c2sc(Nc3ccccc3)nc2nc2n1CCCS2 +509239,O=c1c2sc(Nc3ccccc3)nc2nc2n1CCCS2,315.03798,[M-H]-,60.0,test,O=c1c2sc(Nc3ccccc3)nc2nc2n1CCCS2 +509240,O=c1c2sc(Nc3ccccc3)nc2nc2n1CCCS2,315.03798,[M-H]-,60.0,test,O=c1c2sc(Nc3ccccc3)nc2nc2n1CCCS2 +509241,O=c1c2sc(Nc3ccccc3)nc2nc2n1CCCS2,315.03798,[M-H]-,20.0,test,O=c1c2sc(Nc3ccccc3)nc2nc2n1CCCS2 +509242,O=c1c2sc(Nc3ccccc3)nc2nc2n1CCCS2,315.03798,[M-H]-,60.0,test,O=c1c2sc(Nc3ccccc3)nc2nc2n1CCCS2 +509243,O=c1c2sc(Nc3ccccc3)nc2nc2n1CCCS2,315.03798,[M-H]-,60.0,test,O=c1c2sc(Nc3ccccc3)nc2nc2n1CCCS2 +509244,O=c1c2sc(Nc3ccccc3)nc2nc2n1CCCS2,317.05253,[M+H]+,20.0,test,O=c1c2sc(Nc3ccccc3)nc2nc2n1CCCS2 +509245,O=c1c2sc(Nc3ccccc3)nc2nc2n1CCCS2,317.05253,[M+H]+,20.0,test,O=c1c2sc(Nc3ccccc3)nc2nc2n1CCCS2 +509246,O=c1c2sc(Nc3ccccc3)nc2nc2n1CCCS2,317.05253,[M+H]+,60.0,test,O=c1c2sc(Nc3ccccc3)nc2nc2n1CCCS2 +509247,O=c1c2sc(Nc3ccccc3)nc2nc2n1CCCS2,317.05253,[M+H]+,20.0,test,O=c1c2sc(Nc3ccccc3)nc2nc2n1CCCS2 +509248,O=c1c2sc(Nc3ccccc3)nc2nc2n1CCCS2,317.05253,[M+H]+,60.0,test,O=c1c2sc(Nc3ccccc3)nc2nc2n1CCCS2 +509249,O=c1c2sc(Nc3ccccc3)nc2nc2n1CCCS2,317.05253,[M+H]+,20.0,test,O=c1c2sc(Nc3ccccc3)nc2nc2n1CCCS2 +509250,CC(C)c1nc2c(NC(=O)c3ccc(Br)o3)cccn2n1,349.02946,[M+H]+,20.0,test,CC(C)c1nc2c(NC(=O)c3ccc(Br)o3)cccn2n1 +509251,CC(C)c1nc2c(NC(=O)c3ccc(Br)o3)cccn2n1,349.02946,[M+H]+,20.0,test,CC(C)c1nc2c(NC(=O)c3ccc(Br)o3)cccn2n1 +509252,CC(C)c1nc2c(NC(=O)c3ccc(Br)o3)cccn2n1,349.02946,[M+H]+,45.0,test,CC(C)c1nc2c(NC(=O)c3ccc(Br)o3)cccn2n1 +509253,CC(C)c1nc2c(NC(=O)c3ccc(Br)o3)cccn2n1,349.02946,[M+H]+,60.0,test,CC(C)c1nc2c(NC(=O)c3ccc(Br)o3)cccn2n1 +509254,CC(C)c1nc2c(NC(=O)c3ccc(Br)o3)cccn2n1,349.02946,[M+H]+,20.0,test,CC(C)c1nc2c(NC(=O)c3ccc(Br)o3)cccn2n1 +509255,CC(C)c1nc2c(NC(=O)c3ccc(Br)o3)cccn2n1,349.02946,[M+H]+,45.0,test,CC(C)c1nc2c(NC(=O)c3ccc(Br)o3)cccn2n1 +509256,CC(C)c1nc2c(NC(=O)c3ccc(Br)o3)cccn2n1,349.02946,[M+H]+,60.0,test,CC(C)c1nc2c(NC(=O)c3ccc(Br)o3)cccn2n1 +509257,CC(C)c1nc2c(NC(=O)c3ccc(Br)o3)cccn2n1,349.02946,[M+H]+,20.0,test,CC(C)c1nc2c(NC(=O)c3ccc(Br)o3)cccn2n1 +509258,CCn1ncn2cc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2c1=O,351.03241,[M-H]-,20.0,test,CCn1ncn2cc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2c1=O +509259,CCn1ncn2cc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2c1=O,351.03241,[M-H]-,20.0,test,CCn1ncn2cc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2c1=O +509260,CCn1ncn2cc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2c1=O,351.03241,[M-H]-,60.0,test,CCn1ncn2cc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2c1=O +509261,CCn1ncn2cc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2c1=O,351.03241,[M-H]-,20.0,test,CCn1ncn2cc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2c1=O +509262,CCn1ncn2cc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2c1=O,351.03241,[M-H]-,45.0,test,CCn1ncn2cc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2c1=O +509263,CCn1ncn2cc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2c1=O,351.03241,[M-H]-,60.0,test,CCn1ncn2cc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2c1=O +509264,CCn1ncn2cc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2c1=O,351.03241,[M-H]-,20.0,test,CCn1ncn2cc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2c1=O +509265,CCn1ncn2cc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2c1=O,351.03241,[M-H]-,45.0,test,CCn1ncn2cc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2c1=O +509266,CCn1ncn2cc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2c1=O,387.00909,[M+Cl]-,20.0,test,CCn1ncn2cc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2c1=O +509267,CCn1ncn2cc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2c1=O,387.00909,[M+Cl]-,20.0,test,CCn1ncn2cc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2c1=O +509268,CCn1ncn2cc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2c1=O,387.00909,[M+Cl]-,60.0,test,CCn1ncn2cc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2c1=O +509269,CCn1ncn2cc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2c1=O,387.00909,[M+Cl]-,15.0,test,CCn1ncn2cc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2c1=O +509270,CCn1ncn2cc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2c1=O,387.00909,[M+Cl]-,20.0,test,CCn1ncn2cc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2c1=O +509271,CCn1ncn2cc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2c1=O,353.04697,[M+H]+,20.0,test,CCn1ncn2cc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2c1=O +509272,CCn1ncn2cc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2c1=O,353.04697,[M+H]+,20.0,test,CCn1ncn2cc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2c1=O +509273,CCn1ncn2cc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2c1=O,353.04697,[M+H]+,60.0,test,CCn1ncn2cc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2c1=O +509274,CCn1ncn2cc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2c1=O,353.04697,[M+H]+,30.0,test,CCn1ncn2cc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2c1=O +509275,CCn1ncn2cc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2c1=O,353.04697,[M+H]+,20.0,test,CCn1ncn2cc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2c1=O +509276,CS(=O)(=O)c1cc(Cl)c(C(=O)C2C(=O)CCCC2=O)cc1,327.00995,[M-H]-,20.0,test,CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(Cl)c1 +509277,CS(=O)(=O)c1cc(Cl)c(C(=O)C2C(=O)CCCC2=O)cc1,327.00995,[M-H]-,20.0,test,CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(Cl)c1 +509278,CS(=O)(=O)c1cc(Cl)c(C(=O)C2C(=O)CCCC2=O)cc1,327.00995,[M-H]-,60.0,test,CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(Cl)c1 +509279,CS(=O)(=O)c1cc(Cl)c(C(=O)C2C(=O)CCCC2=O)cc1,327.00995,[M-H]-,15.0,test,CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(Cl)c1 +509280,CS(=O)(=O)c1cc(Cl)c(C(=O)C2C(=O)CCCC2=O)cc1,327.00995,[M-H]-,20.0,test,CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(Cl)c1 +509281,CS(=O)(=O)c1cc(Cl)c(C(=O)C2C(=O)CCCC2=O)cc1,329.0245,[M+H]+,20.0,test,CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(Cl)c1 +509282,CS(=O)(=O)c1cc(Cl)c(C(=O)C2C(=O)CCCC2=O)cc1,329.0245,[M+H]+,20.0,test,CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(Cl)c1 +509283,CS(=O)(=O)c1cc(Cl)c(C(=O)C2C(=O)CCCC2=O)cc1,329.0245,[M+H]+,60.0,test,CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(Cl)c1 +509284,CS(=O)(=O)c1cc(Cl)c(C(=O)C2C(=O)CCCC2=O)cc1,329.0245,[M+H]+,30.0,test,CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(Cl)c1 +509285,CS(=O)(=O)c1cc(Cl)c(C(=O)C2C(=O)CCCC2=O)cc1,329.0245,[M+H]+,20.0,test,CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(Cl)c1 +509286,O=C(Nc1ccccc1C(F)(F)F)N1CCn2cncc2C1,309.09687,[M-H]-,20.0,test,O=C(Nc1ccccc1C(F)(F)F)N1CCn2cncc2C1 +509287,O=C(Nc1ccccc1C(F)(F)F)N1CCn2cncc2C1,309.09687,[M-H]-,20.0,test,O=C(Nc1ccccc1C(F)(F)F)N1CCn2cncc2C1 +509288,O=C(Nc1ccccc1C(F)(F)F)N1CCn2cncc2C1,309.09687,[M-H]-,60.0,test,O=C(Nc1ccccc1C(F)(F)F)N1CCn2cncc2C1 +509289,O=C(Nc1ccccc1C(F)(F)F)N1CCn2cncc2C1,309.09687,[M-H]-,30.0,test,O=C(Nc1ccccc1C(F)(F)F)N1CCn2cncc2C1 +509290,O=C(Nc1ccccc1C(F)(F)F)N1CCn2cncc2C1,309.09687,[M-H]-,20.0,test,O=C(Nc1ccccc1C(F)(F)F)N1CCn2cncc2C1 +509291,O=C(Nc1ccccc1C(F)(F)F)N1CCn2cncc2C1,311.11142,[M+H]+,20.0,test,O=C(Nc1ccccc1C(F)(F)F)N1CCn2cncc2C1 +509292,O=C(Nc1ccccc1C(F)(F)F)N1CCn2cncc2C1,311.11142,[M+H]+,20.0,test,O=C(Nc1ccccc1C(F)(F)F)N1CCn2cncc2C1 +509293,O=C(Nc1ccccc1C(F)(F)F)N1CCn2cncc2C1,311.11142,[M+H]+,60.0,test,O=C(Nc1ccccc1C(F)(F)F)N1CCn2cncc2C1 +509294,O=C(Nc1ccccc1C(F)(F)F)N1CCn2cncc2C1,311.11142,[M+H]+,20.0,test,O=C(Nc1ccccc1C(F)(F)F)N1CCn2cncc2C1 +509295,O=C(Nc1ccccc1C(F)(F)F)N1CCn2cncc2C1,311.11142,[M+H]+,45.0,test,O=C(Nc1ccccc1C(F)(F)F)N1CCn2cncc2C1 +509296,O=C(c1ccc(C(F)(F)F)nc1)N1CC(Cn2ccnc2)C1,355.10235,[M+FA]-,20.0,test,O=C(c1ccc(C(F)(F)F)nc1)N1CC(Cn2ccnc2)C1 +509297,O=C(c1ccc(C(F)(F)F)nc1)N1CC(Cn2ccnc2)C1,355.10235,[M+FA]-,20.0,test,O=C(c1ccc(C(F)(F)F)nc1)N1CC(Cn2ccnc2)C1 +509298,O=C(c1ccc(C(F)(F)F)nc1)N1CC(Cn2ccnc2)C1,355.10235,[M+FA]-,15.0,test,O=C(c1ccc(C(F)(F)F)nc1)N1CC(Cn2ccnc2)C1 +509299,O=C(c1ccc(C(F)(F)F)nc1)N1CC(Cn2ccnc2)C1,355.10235,[M+FA]-,20.0,test,O=C(c1ccc(C(F)(F)F)nc1)N1CC(Cn2ccnc2)C1 +509300,O=C(c1ccc(C(F)(F)F)nc1)N1CC(Cn2ccnc2)C1,355.10235,[M+FA]-,15.0,test,O=C(c1ccc(C(F)(F)F)nc1)N1CC(Cn2ccnc2)C1 +509301,O=C(c1ccc(C(F)(F)F)nc1)N1CC(Cn2ccnc2)C1,355.10235,[M+FA]-,20.0,test,O=C(c1ccc(C(F)(F)F)nc1)N1CC(Cn2ccnc2)C1 +509302,O=C(c1ccc(C(F)(F)F)nc1)N1CC(Cn2ccnc2)C1,355.10235,[M+FA]-,60.0,test,O=C(c1ccc(C(F)(F)F)nc1)N1CC(Cn2ccnc2)C1 +509303,O=C(Nc1ccccc1C(F)(F)F)N1CCc2nc[nH]c2C1,309.09687,[M-H]-,20.0,test,O=C(Nc1ccccc1C(F)(F)F)N1CCc2nc[nH]c2C1 +509304,O=C(Nc1ccccc1C(F)(F)F)N1CCc2nc[nH]c2C1,309.09687,[M-H]-,20.0,test,O=C(Nc1ccccc1C(F)(F)F)N1CCc2nc[nH]c2C1 +509305,O=C(Nc1ccccc1C(F)(F)F)N1CCc2nc[nH]c2C1,309.09687,[M-H]-,60.0,test,O=C(Nc1ccccc1C(F)(F)F)N1CCc2nc[nH]c2C1 +509306,O=C(Nc1ccccc1C(F)(F)F)N1CCc2nc[nH]c2C1,309.09687,[M-H]-,30.0,test,O=C(Nc1ccccc1C(F)(F)F)N1CCc2nc[nH]c2C1 +509307,O=C(Nc1ccccc1C(F)(F)F)N1CCc2nc[nH]c2C1,309.09687,[M-H]-,20.0,test,O=C(Nc1ccccc1C(F)(F)F)N1CCc2nc[nH]c2C1 +509308,O=C(Nc1ccccc1C(F)(F)F)N1CCc2nc[nH]c2C1,309.09687,[M-H]-,20.0,test,O=C(Nc1ccccc1C(F)(F)F)N1CCc2nc[nH]c2C1 +509309,O=C(Nc1ccccc1C(F)(F)F)N1CCc2nc[nH]c2C1,309.09687,[M-H]-,30.0,test,O=C(Nc1ccccc1C(F)(F)F)N1CCc2nc[nH]c2C1 +509310,O=C(Nc1ccccc1C(F)(F)F)N1CCc2nc[nH]c2C1,309.09687,[M-H]-,60.0,test,O=C(Nc1ccccc1C(F)(F)F)N1CCc2nc[nH]c2C1 +509311,O=C(Nc1ccccc1C(F)(F)F)N1CCc2nc[nH]c2C1,345.07355,[M+Cl]-,20.0,test,O=C(Nc1ccccc1C(F)(F)F)N1CCc2nc[nH]c2C1 +509312,O=C(Nc1ccccc1C(F)(F)F)N1CCc2nc[nH]c2C1,345.07355,[M+Cl]-,20.0,test,O=C(Nc1ccccc1C(F)(F)F)N1CCc2nc[nH]c2C1 +509313,O=C(Nc1ccccc1C(F)(F)F)N1CCc2nc[nH]c2C1,345.07355,[M+Cl]-,60.0,test,O=C(Nc1ccccc1C(F)(F)F)N1CCc2nc[nH]c2C1 +509314,O=C(Nc1ccccc1C(F)(F)F)N1CCc2nc[nH]c2C1,345.07355,[M+Cl]-,20.0,test,O=C(Nc1ccccc1C(F)(F)F)N1CCc2nc[nH]c2C1 +509315,O=C(Nc1ccccc1C(F)(F)F)N1CCc2nc[nH]c2C1,355.10235,[M+FA]-,20.0,test,O=C(Nc1ccccc1C(F)(F)F)N1CCc2nc[nH]c2C1 +509316,O=C(Nc1ccccc1C(F)(F)F)N1CCc2nc[nH]c2C1,355.10235,[M+FA]-,20.0,test,O=C(Nc1ccccc1C(F)(F)F)N1CCc2nc[nH]c2C1 +509317,O=C(Nc1ccccc1C(F)(F)F)N1CCc2nc[nH]c2C1,355.10235,[M+FA]-,60.0,test,O=C(Nc1ccccc1C(F)(F)F)N1CCc2nc[nH]c2C1 +509318,O=C(Nc1ccccc1C(F)(F)F)N1CCc2nc[nH]c2C1,355.10235,[M+FA]-,15.0,test,O=C(Nc1ccccc1C(F)(F)F)N1CCc2nc[nH]c2C1 +509319,O=C(Nc1ccccc1C(F)(F)F)N1CCc2nc[nH]c2C1,355.10235,[M+FA]-,20.0,test,O=C(Nc1ccccc1C(F)(F)F)N1CCc2nc[nH]c2C1 +509320,O=C(Nc1ccccc1C(F)(F)F)N1CCc2nc[nH]c2C1,311.11142,[M+H]+,20.0,test,O=C(Nc1ccccc1C(F)(F)F)N1CCc2nc[nH]c2C1 +509321,O=C(Nc1ccccc1C(F)(F)F)N1CCc2nc[nH]c2C1,311.11142,[M+H]+,20.0,test,O=C(Nc1ccccc1C(F)(F)F)N1CCc2nc[nH]c2C1 +509322,O=C(Nc1ccccc1C(F)(F)F)N1CCc2nc[nH]c2C1,311.11142,[M+H]+,60.0,test,O=C(Nc1ccccc1C(F)(F)F)N1CCc2nc[nH]c2C1 +509323,O=C(Nc1ccccc1C(F)(F)F)N1CCc2nc[nH]c2C1,311.11142,[M+H]+,30.0,test,O=C(Nc1ccccc1C(F)(F)F)N1CCc2nc[nH]c2C1 +509324,O=C(Nc1ccccc1C(F)(F)F)N1CCc2nc[nH]c2C1,311.11142,[M+H]+,20.0,test,O=C(Nc1ccccc1C(F)(F)F)N1CCc2nc[nH]c2C1 +509325,O=C(Nc1ccccc1C(F)(F)F)N1CCc2nc[nH]c2C1,311.11142,[M+H]+,30.0,test,O=C(Nc1ccccc1C(F)(F)F)N1CCc2nc[nH]c2C1 +509326,O=C(Nc1ccccc1C(F)(F)F)N1CCc2nc[nH]c2C1,311.11142,[M+H]+,20.0,test,O=C(Nc1ccccc1C(F)(F)F)N1CCc2nc[nH]c2C1 +509327,O=C(Nc1ccccc1C(F)(F)F)N1CCc2nc[nH]c2C1,311.11142,[M+H]+,60.0,test,O=C(Nc1ccccc1C(F)(F)F)N1CCc2nc[nH]c2C1 +509328,O=C(c1ccc(C(F)(F)F)nc1)N1CC(Cn2ccnc2)C1,311.11142,[M+H]+,20.0,test,O=C(c1ccc(C(F)(F)F)nc1)N1CC(Cn2ccnc2)C1 +509329,O=C(c1ccc(C(F)(F)F)nc1)N1CC(Cn2ccnc2)C1,311.11142,[M+H]+,20.0,test,O=C(c1ccc(C(F)(F)F)nc1)N1CC(Cn2ccnc2)C1 +509330,O=C(c1ccc(C(F)(F)F)nc1)N1CC(Cn2ccnc2)C1,311.11142,[M+H]+,45.0,test,O=C(c1ccc(C(F)(F)F)nc1)N1CC(Cn2ccnc2)C1 +509331,O=C(c1ccc(C(F)(F)F)nc1)N1CC(Cn2ccnc2)C1,311.11142,[M+H]+,60.0,test,O=C(c1ccc(C(F)(F)F)nc1)N1CC(Cn2ccnc2)C1 +509332,O=C(c1ccc(C(F)(F)F)nc1)N1CC(Cn2ccnc2)C1,311.11142,[M+H]+,20.0,test,O=C(c1ccc(C(F)(F)F)nc1)N1CC(Cn2ccnc2)C1 +509333,O=C(c1ccc(C(F)(F)F)nc1)N1CC(Cn2ccnc2)C1,311.11142,[M+H]+,20.0,test,O=C(c1ccc(C(F)(F)F)nc1)N1CC(Cn2ccnc2)C1 +509334,O=C(c1ccc(C(F)(F)F)nc1)N1CC(Cn2ccnc2)C1,311.11142,[M+H]+,45.0,test,O=C(c1ccc(C(F)(F)F)nc1)N1CC(Cn2ccnc2)C1 +509335,O=C(c1ccc(C(F)(F)F)nc1)N1CC(Cn2ccnc2)C1,311.11142,[M+H]+,60.0,test,O=C(c1ccc(C(F)(F)F)nc1)N1CC(Cn2ccnc2)C1 +509336,O=C(NC1CCCn2ncnc12)c1ccccc1OC(F)(F)F,327.10634,[M+H]+,20.0,test,O=C(NC1CCCn2ncnc21)c1ccccc1OC(F)(F)F +509337,O=C(NC1CCCn2ncnc12)c1ccccc1OC(F)(F)F,327.10634,[M+H]+,20.0,test,O=C(NC1CCCn2ncnc21)c1ccccc1OC(F)(F)F +509338,O=C(NC1CCCn2ncnc12)c1ccccc1OC(F)(F)F,327.10634,[M+H]+,60.0,test,O=C(NC1CCCn2ncnc21)c1ccccc1OC(F)(F)F +509339,O=C(NC1CCCn2ncnc12)c1ccccc1OC(F)(F)F,327.10634,[M+H]+,30.0,test,O=C(NC1CCCn2ncnc21)c1ccccc1OC(F)(F)F +509340,O=C(NC1CCCn2ncnc12)c1ccccc1OC(F)(F)F,327.10634,[M+H]+,20.0,test,O=C(NC1CCCn2ncnc21)c1ccccc1OC(F)(F)F +509341,O=C(NC1CCCn2ncnc12)c1ccccc1OC(F)(F)F,327.10634,[M+H]+,60.0,test,O=C(NC1CCCn2ncnc21)c1ccccc1OC(F)(F)F +509342,O=C(NC1CCCn2ncnc12)c1ccccc1OC(F)(F)F,327.10634,[M+H]+,30.0,test,O=C(NC1CCCn2ncnc21)c1ccccc1OC(F)(F)F +509343,O=C(NC1CCCn2ncnc12)c1ccccc1OC(F)(F)F,327.10634,[M+H]+,20.0,test,O=C(NC1CCCn2ncnc21)c1ccccc1OC(F)(F)F +509344,COc1nccc(CNC(=O)c2cc(C(F)(F)F)nc(C)n2)c1,327.10634,[M+H]+,20.0,test,COc1cc(CNC(=O)c2cc(C(F)(F)F)nc(C)n2)ccn1 +509345,COc1nccc(CNC(=O)c2cc(C(F)(F)F)nc(C)n2)c1,327.10634,[M+H]+,20.0,test,COc1cc(CNC(=O)c2cc(C(F)(F)F)nc(C)n2)ccn1 +509346,COc1nccc(CNC(=O)c2cc(C(F)(F)F)nc(C)n2)c1,327.10634,[M+H]+,60.0,test,COc1cc(CNC(=O)c2cc(C(F)(F)F)nc(C)n2)ccn1 +509347,COc1nccc(CNC(=O)c2cc(C(F)(F)F)nc(C)n2)c1,327.10634,[M+H]+,20.0,test,COc1cc(CNC(=O)c2cc(C(F)(F)F)nc(C)n2)ccn1 +509348,COc1nccc(CNC(=O)c2cc(C(F)(F)F)nc(C)n2)c1,327.10634,[M+H]+,45.0,test,COc1cc(CNC(=O)c2cc(C(F)(F)F)nc(C)n2)ccn1 +509349,COc1nccc(CNC(=O)c2cc(C(F)(F)F)nc(C)n2)c1,327.10634,[M+H]+,60.0,test,COc1cc(CNC(=O)c2cc(C(F)(F)F)nc(C)n2)ccn1 +509350,COc1nccc(CNC(=O)c2cc(C(F)(F)F)nc(C)n2)c1,327.10634,[M+H]+,20.0,test,COc1cc(CNC(=O)c2cc(C(F)(F)F)nc(C)n2)ccn1 +509351,O=C(c1ccoc1)N1CCN(c2ccc(C(F)(F)F)nn2)CC1,371.09726,[M+FA]-,60.0,test,O=C(c1ccoc1)N1CCN(c2ccc(C(F)(F)F)nn2)CC1 +509352,O=C(c1ccoc1)N1CCN(c2ccc(C(F)(F)F)nn2)CC1,371.09726,[M+FA]-,15.0,test,O=C(c1ccoc1)N1CCN(c2ccc(C(F)(F)F)nn2)CC1 +509353,O=C(c1ccoc1)N1CCN(c2ccc(C(F)(F)F)nn2)CC1,371.09726,[M+FA]-,20.0,test,O=C(c1ccoc1)N1CCN(c2ccc(C(F)(F)F)nn2)CC1 +509354,Cc1nnc2n1CCN(C(=O)c1ccc(OC(F)(F)F)cc1)C2,371.09726,[M+FA]-,60.0,test,Cc1nnc2n1CCN(C(=O)c1ccc(OC(F)(F)F)cc1)C2 +509355,Cc1nnc2n1CCN(C(=O)c1ccc(OC(F)(F)F)cc1)C2,371.09726,[M+FA]-,15.0,test,Cc1nnc2n1CCN(C(=O)c1ccc(OC(F)(F)F)cc1)C2 +509356,Cc1nnc2n1CCN(C(=O)c1ccc(OC(F)(F)F)cc1)C2,371.09726,[M+FA]-,20.0,test,Cc1nnc2n1CCN(C(=O)c1ccc(OC(F)(F)F)cc1)C2 +509357,O=C(Cc1cccnc1)NCCn1nc(C(F)(F)F)ccc1=O,371.09726,[M+FA]-,20.0,test,O=C(Cc1cccnc1)NCCn1nc(C(F)(F)F)ccc1=O +509358,O=C(Cc1cccnc1)NCCn1nc(C(F)(F)F)ccc1=O,371.09726,[M+FA]-,20.0,test,O=C(Cc1cccnc1)NCCn1nc(C(F)(F)F)ccc1=O +509359,O=C(Cc1cccnc1)NCCn1nc(C(F)(F)F)ccc1=O,371.09726,[M+FA]-,60.0,test,O=C(Cc1cccnc1)NCCn1nc(C(F)(F)F)ccc1=O +509360,O=C(Cc1cccnc1)NCCn1nc(C(F)(F)F)ccc1=O,371.09726,[M+FA]-,15.0,test,O=C(Cc1cccnc1)NCCn1nc(C(F)(F)F)ccc1=O +509361,O=C(Cc1cccnc1)NCCn1nc(C(F)(F)F)ccc1=O,371.09726,[M+FA]-,20.0,test,O=C(Cc1cccnc1)NCCn1nc(C(F)(F)F)ccc1=O +509362,O=C(Cc1cccnc1)NCCn1nc(C(F)(F)F)ccc1=O,371.09726,[M+FA]-,20.0,test,O=C(Cc1cccnc1)NCCn1nc(C(F)(F)F)ccc1=O +509363,O=C(Cc1cccnc1)NCCn1nc(C(F)(F)F)ccc1=O,371.09726,[M+FA]-,15.0,test,O=C(Cc1cccnc1)NCCn1nc(C(F)(F)F)ccc1=O +509364,O=C(Cc1cccnc1)NCCn1nc(C(F)(F)F)ccc1=O,371.09726,[M+FA]-,60.0,test,O=C(Cc1cccnc1)NCCn1nc(C(F)(F)F)ccc1=O +509365,O=C(NCCn1nc(C(F)(F)F)ccc1=O)Nc1ccccc1,371.09726,[M+FA]-,20.0,test,O=C(NCCn1nc(C(F)(F)F)ccc1=O)Nc1ccccc1 +509366,O=C(NCCn1nc(C(F)(F)F)ccc1=O)Nc1ccccc1,371.09726,[M+FA]-,20.0,test,O=C(NCCn1nc(C(F)(F)F)ccc1=O)Nc1ccccc1 +509367,O=C(NCCn1nc(C(F)(F)F)ccc1=O)Nc1ccccc1,371.09726,[M+FA]-,60.0,test,O=C(NCCn1nc(C(F)(F)F)ccc1=O)Nc1ccccc1 +509368,O=C(NCCn1nc(C(F)(F)F)ccc1=O)Nc1ccccc1,371.09726,[M+FA]-,15.0,test,O=C(NCCn1nc(C(F)(F)F)ccc1=O)Nc1ccccc1 +509369,O=C(NCCn1nc(C(F)(F)F)ccc1=O)Nc1ccccc1,371.09726,[M+FA]-,20.0,test,O=C(NCCn1nc(C(F)(F)F)ccc1=O)Nc1ccccc1 +509370,O=C(NCCn1nc(C(F)(F)F)ccc1=O)Nc1ccccc1,371.09726,[M+FA]-,15.0,test,O=C(NCCn1nc(C(F)(F)F)ccc1=O)Nc1ccccc1 +509371,O=C(NCCn1nc(C(F)(F)F)ccc1=O)Nc1ccccc1,371.09726,[M+FA]-,20.0,test,O=C(NCCn1nc(C(F)(F)F)ccc1=O)Nc1ccccc1 +509372,O=C(NCCn1nc(C(F)(F)F)ccc1=O)Nc1ccccc1,371.09726,[M+FA]-,60.0,test,O=C(NCCn1nc(C(F)(F)F)ccc1=O)Nc1ccccc1 +509373,CC(C(=O)NCc1ccncc1)n1nc(C(F)(F)F)ccc1=O,325.09178,[M-H]-,20.0,test,CC(C(=O)NCc1ccncc1)n1nc(C(F)(F)F)ccc1=O +509374,CC(C(=O)NCc1ccncc1)n1nc(C(F)(F)F)ccc1=O,325.09178,[M-H]-,20.0,test,CC(C(=O)NCc1ccncc1)n1nc(C(F)(F)F)ccc1=O +509375,CC(C(=O)NCc1ccncc1)n1nc(C(F)(F)F)ccc1=O,325.09178,[M-H]-,60.0,test,CC(C(=O)NCc1ccncc1)n1nc(C(F)(F)F)ccc1=O +509376,CC(C(=O)NCc1ccncc1)n1nc(C(F)(F)F)ccc1=O,325.09178,[M-H]-,15.0,test,CC(C(=O)NCc1ccncc1)n1nc(C(F)(F)F)ccc1=O +509377,CC(C(=O)NCc1ccncc1)n1nc(C(F)(F)F)ccc1=O,325.09178,[M-H]-,20.0,test,CC(C(=O)NCc1ccncc1)n1nc(C(F)(F)F)ccc1=O +509378,CC(C(=O)NCc1ccncc1)n1nc(C(F)(F)F)ccc1=O,361.06846,[M+Cl]-,20.0,test,CC(C(=O)NCc1ccncc1)n1nc(C(F)(F)F)ccc1=O +509379,CC(C(=O)NCc1ccncc1)n1nc(C(F)(F)F)ccc1=O,361.06846,[M+Cl]-,60.0,test,CC(C(=O)NCc1ccncc1)n1nc(C(F)(F)F)ccc1=O +509380,CC(C(=O)NCc1ccncc1)n1nc(C(F)(F)F)ccc1=O,361.06846,[M+Cl]-,15.0,test,CC(C(=O)NCc1ccncc1)n1nc(C(F)(F)F)ccc1=O +509381,CC(C(=O)NCc1ccncc1)n1nc(C(F)(F)F)ccc1=O,371.09726,[M+FA]-,20.0,test,CC(C(=O)NCc1ccncc1)n1nc(C(F)(F)F)ccc1=O +509382,CC(C(=O)NCc1ccncc1)n1nc(C(F)(F)F)ccc1=O,371.09726,[M+FA]-,20.0,test,CC(C(=O)NCc1ccncc1)n1nc(C(F)(F)F)ccc1=O +509383,CC(C(=O)NCc1ccncc1)n1nc(C(F)(F)F)ccc1=O,371.09726,[M+FA]-,60.0,test,CC(C(=O)NCc1ccncc1)n1nc(C(F)(F)F)ccc1=O +509384,CC(C(=O)NCc1ccncc1)n1nc(C(F)(F)F)ccc1=O,371.09726,[M+FA]-,15.0,test,CC(C(=O)NCc1ccncc1)n1nc(C(F)(F)F)ccc1=O +509385,CC(C(=O)NCc1ccncc1)n1nc(C(F)(F)F)ccc1=O,371.09726,[M+FA]-,20.0,test,CC(C(=O)NCc1ccncc1)n1nc(C(F)(F)F)ccc1=O +509386,O=C(c1ccoc1)N1CCN(c2ccc(C(F)(F)F)nn2)CC1,327.10634,[M+H]+,20.0,test,O=C(c1ccoc1)N1CCN(c2ccc(C(F)(F)F)nn2)CC1 +509387,O=C(c1ccoc1)N1CCN(c2ccc(C(F)(F)F)nn2)CC1,327.10634,[M+H]+,20.0,test,O=C(c1ccoc1)N1CCN(c2ccc(C(F)(F)F)nn2)CC1 +509388,O=C(c1ccoc1)N1CCN(c2ccc(C(F)(F)F)nn2)CC1,327.10634,[M+H]+,60.0,test,O=C(c1ccoc1)N1CCN(c2ccc(C(F)(F)F)nn2)CC1 +509389,O=C(c1ccoc1)N1CCN(c2ccc(C(F)(F)F)nn2)CC1,327.10634,[M+H]+,30.0,test,O=C(c1ccoc1)N1CCN(c2ccc(C(F)(F)F)nn2)CC1 +509390,O=C(c1ccoc1)N1CCN(c2ccc(C(F)(F)F)nn2)CC1,327.10634,[M+H]+,20.0,test,O=C(c1ccoc1)N1CCN(c2ccc(C(F)(F)F)nn2)CC1 +509391,O=C(c1ccoc1)N1CCN(c2ccc(C(F)(F)F)nn2)CC1,327.10634,[M+H]+,30.0,test,O=C(c1ccoc1)N1CCN(c2ccc(C(F)(F)F)nn2)CC1 +509392,O=C(c1ccoc1)N1CCN(c2ccc(C(F)(F)F)nn2)CC1,327.10634,[M+H]+,60.0,test,O=C(c1ccoc1)N1CCN(c2ccc(C(F)(F)F)nn2)CC1 +509393,O=C(c1ccoc1)N1CCN(c2ccc(C(F)(F)F)nn2)CC1,327.10634,[M+H]+,20.0,test,O=C(c1ccoc1)N1CCN(c2ccc(C(F)(F)F)nn2)CC1 +509394,COc1ccnc(N2CC(Oc3ccnc(C(F)(F)F)c3)C2)n1,327.10634,[M+H]+,20.0,test,COc1ccnc(N2CC(Oc3ccnc(C(F)(F)F)c3)C2)n1 +509395,COc1ccnc(N2CC(Oc3ccnc(C(F)(F)F)c3)C2)n1,327.10634,[M+H]+,20.0,test,COc1ccnc(N2CC(Oc3ccnc(C(F)(F)F)c3)C2)n1 +509396,COc1ccnc(N2CC(Oc3ccnc(C(F)(F)F)c3)C2)n1,327.10634,[M+H]+,45.0,test,COc1ccnc(N2CC(Oc3ccnc(C(F)(F)F)c3)C2)n1 +509397,COc1ccnc(N2CC(Oc3ccnc(C(F)(F)F)c3)C2)n1,327.10634,[M+H]+,60.0,test,COc1ccnc(N2CC(Oc3ccnc(C(F)(F)F)c3)C2)n1 +509398,COc1ccnc(N2CC(Oc3ccnc(C(F)(F)F)c3)C2)n1,327.10634,[M+H]+,20.0,test,COc1ccnc(N2CC(Oc3ccnc(C(F)(F)F)c3)C2)n1 +509399,COc1ccnc(N2CC(Oc3ccnc(C(F)(F)F)c3)C2)n1,327.10634,[M+H]+,60.0,test,COc1ccnc(N2CC(Oc3ccnc(C(F)(F)F)c3)C2)n1 +509400,COc1ccnc(N2CC(Oc3ccnc(C(F)(F)F)c3)C2)n1,327.10634,[M+H]+,45.0,test,COc1ccnc(N2CC(Oc3ccnc(C(F)(F)F)c3)C2)n1 +509401,COc1ccnc(N2CC(Oc3ccnc(C(F)(F)F)c3)C2)n1,327.10634,[M+H]+,20.0,test,COc1ccnc(N2CC(Oc3ccnc(C(F)(F)F)c3)C2)n1 +509402,O=C(NCCn1nc(C(F)(F)F)ccc1=O)Nc1ccccc1,327.10634,[M+H]+,20.0,test,O=C(NCCn1nc(C(F)(F)F)ccc1=O)Nc1ccccc1 +509403,O=C(NCCn1nc(C(F)(F)F)ccc1=O)Nc1ccccc1,327.10634,[M+H]+,20.0,test,O=C(NCCn1nc(C(F)(F)F)ccc1=O)Nc1ccccc1 +509404,O=C(NCCn1nc(C(F)(F)F)ccc1=O)Nc1ccccc1,327.10634,[M+H]+,60.0,test,O=C(NCCn1nc(C(F)(F)F)ccc1=O)Nc1ccccc1 +509405,O=C(NCCn1nc(C(F)(F)F)ccc1=O)Nc1ccccc1,327.10634,[M+H]+,15.0,test,O=C(NCCn1nc(C(F)(F)F)ccc1=O)Nc1ccccc1 +509406,O=C(NCCn1nc(C(F)(F)F)ccc1=O)Nc1ccccc1,327.10634,[M+H]+,20.0,test,O=C(NCCn1nc(C(F)(F)F)ccc1=O)Nc1ccccc1 +509407,Cc1nnc2n1CCN(C(=O)c1ccc(OC(F)(F)F)cc1)C2,327.10634,[M+H]+,20.0,test,Cc1nnc2n1CCN(C(=O)c1ccc(OC(F)(F)F)cc1)C2 +509408,Cc1nnc2n1CCN(C(=O)c1ccc(OC(F)(F)F)cc1)C2,327.10634,[M+H]+,20.0,test,Cc1nnc2n1CCN(C(=O)c1ccc(OC(F)(F)F)cc1)C2 +509409,Cc1nnc2n1CCN(C(=O)c1ccc(OC(F)(F)F)cc1)C2,327.10634,[M+H]+,45.0,test,Cc1nnc2n1CCN(C(=O)c1ccc(OC(F)(F)F)cc1)C2 +509410,Cc1nnc2n1CCN(C(=O)c1ccc(OC(F)(F)F)cc1)C2,327.10634,[M+H]+,60.0,test,Cc1nnc2n1CCN(C(=O)c1ccc(OC(F)(F)F)cc1)C2 +509411,Cc1nnc2n1CCN(C(=O)c1ccc(OC(F)(F)F)cc1)C2,327.10634,[M+H]+,20.0,test,Cc1nnc2n1CCN(C(=O)c1ccc(OC(F)(F)F)cc1)C2 +509412,Cc1nnc2n1CCN(C(=O)c1ccc(OC(F)(F)F)cc1)C2,327.10634,[M+H]+,45.0,test,Cc1nnc2n1CCN(C(=O)c1ccc(OC(F)(F)F)cc1)C2 +509413,Cc1nnc2n1CCN(C(=O)c1ccc(OC(F)(F)F)cc1)C2,327.10634,[M+H]+,20.0,test,Cc1nnc2n1CCN(C(=O)c1ccc(OC(F)(F)F)cc1)C2 +509414,Cc1nnc2n1CCN(C(=O)c1ccc(OC(F)(F)F)cc1)C2,327.10634,[M+H]+,60.0,test,Cc1nnc2n1CCN(C(=O)c1ccc(OC(F)(F)F)cc1)C2 +509415,Cc1ccc(NC(=O)C(C)n2nc(C(F)(F)F)ccc2=O)nc1,327.10634,[M+H]+,20.0,test,Cc1ccc(NC(=O)C(C)n2nc(C(F)(F)F)ccc2=O)nc1 +509416,Cc1ccc(NC(=O)C(C)n2nc(C(F)(F)F)ccc2=O)nc1,327.10634,[M+H]+,20.0,test,Cc1ccc(NC(=O)C(C)n2nc(C(F)(F)F)ccc2=O)nc1 +509417,Cc1ccc(NC(=O)C(C)n2nc(C(F)(F)F)ccc2=O)nc1,327.10634,[M+H]+,60.0,test,Cc1ccc(NC(=O)C(C)n2nc(C(F)(F)F)ccc2=O)nc1 +509418,Cc1ccc(NC(=O)C(C)n2nc(C(F)(F)F)ccc2=O)nc1,327.10634,[M+H]+,30.0,test,Cc1ccc(NC(=O)C(C)n2nc(C(F)(F)F)ccc2=O)nc1 +509419,Cc1ccc(NC(=O)C(C)n2nc(C(F)(F)F)ccc2=O)nc1,327.10634,[M+H]+,20.0,test,Cc1ccc(NC(=O)C(C)n2nc(C(F)(F)F)ccc2=O)nc1 +509420,Cc1ccc(NC(=O)C(C)n2nc(C(F)(F)F)ccc2=O)nc1,327.10634,[M+H]+,60.0,test,Cc1ccc(NC(=O)C(C)n2nc(C(F)(F)F)ccc2=O)nc1 +509421,Cc1ccc(NC(=O)C(C)n2nc(C(F)(F)F)ccc2=O)nc1,327.10634,[M+H]+,30.0,test,Cc1ccc(NC(=O)C(C)n2nc(C(F)(F)F)ccc2=O)nc1 +509422,Cc1ccc(NC(=O)C(C)n2nc(C(F)(F)F)ccc2=O)nc1,327.10634,[M+H]+,20.0,test,Cc1ccc(NC(=O)C(C)n2nc(C(F)(F)F)ccc2=O)nc1 +509423,COc1cc(CNC(=O)c2cc(C(F)(F)F)nc(C)n2)ccn1,327.10634,[M+H]+,20.0,test,COc1cc(CNC(=O)c2cc(C(F)(F)F)nc(C)n2)ccn1 +509424,COc1cc(CNC(=O)c2cc(C(F)(F)F)nc(C)n2)ccn1,327.10634,[M+H]+,20.0,test,COc1cc(CNC(=O)c2cc(C(F)(F)F)nc(C)n2)ccn1 +509425,COc1cc(CNC(=O)c2cc(C(F)(F)F)nc(C)n2)ccn1,327.10634,[M+H]+,45.0,test,COc1cc(CNC(=O)c2cc(C(F)(F)F)nc(C)n2)ccn1 +509426,COc1cc(CNC(=O)c2cc(C(F)(F)F)nc(C)n2)ccn1,327.10634,[M+H]+,60.0,test,COc1cc(CNC(=O)c2cc(C(F)(F)F)nc(C)n2)ccn1 +509427,COc1cc(CNC(=O)c2cc(C(F)(F)F)nc(C)n2)ccn1,327.10634,[M+H]+,20.0,test,COc1cc(CNC(=O)c2cc(C(F)(F)F)nc(C)n2)ccn1 +509428,COc1cc(CNC(=O)c2cc(C(F)(F)F)nc(C)n2)ccn1,327.10634,[M+H]+,60.0,test,COc1cc(CNC(=O)c2cc(C(F)(F)F)nc(C)n2)ccn1 +509429,COc1cc(CNC(=O)c2cc(C(F)(F)F)nc(C)n2)ccn1,327.10634,[M+H]+,20.0,test,COc1cc(CNC(=O)c2cc(C(F)(F)F)nc(C)n2)ccn1 +509430,COc1cc(CNC(=O)c2cc(C(F)(F)F)nc(C)n2)ccn1,327.10634,[M+H]+,45.0,test,COc1cc(CNC(=O)c2cc(C(F)(F)F)nc(C)n2)ccn1 +509431,CC(C(=O)NCc1ccncc1)n1nc(C(F)(F)F)ccc1=O,327.10634,[M+H]+,20.0,test,CC(C(=O)NCc1ccncc1)n1nc(C(F)(F)F)ccc1=O +509432,CC(C(=O)NCc1ccncc1)n1nc(C(F)(F)F)ccc1=O,327.10634,[M+H]+,20.0,test,CC(C(=O)NCc1ccncc1)n1nc(C(F)(F)F)ccc1=O +509433,CC(C(=O)NCc1ccncc1)n1nc(C(F)(F)F)ccc1=O,327.10634,[M+H]+,30.0,test,CC(C(=O)NCc1ccncc1)n1nc(C(F)(F)F)ccc1=O +509434,CC(C(=O)NCc1ccncc1)n1nc(C(F)(F)F)ccc1=O,327.10634,[M+H]+,60.0,test,CC(C(=O)NCc1ccncc1)n1nc(C(F)(F)F)ccc1=O +509435,CC(C(=O)NCc1ccncc1)n1nc(C(F)(F)F)ccc1=O,327.10634,[M+H]+,15.0,test,CC(C(=O)NCc1ccncc1)n1nc(C(F)(F)F)ccc1=O +509436,CC(C(=O)NCc1ccncc1)n1nc(C(F)(F)F)ccc1=O,327.10634,[M+H]+,20.0,test,CC(C(=O)NCc1ccncc1)n1nc(C(F)(F)F)ccc1=O +509437,CC(C(=O)NCc1ccncc1)n1nc(C(F)(F)F)ccc1=O,327.10634,[M+H]+,60.0,test,CC(C(=O)NCc1ccncc1)n1nc(C(F)(F)F)ccc1=O +509438,CC(C(=O)NCc1ccncc1)n1nc(C(F)(F)F)ccc1=O,327.10634,[M+H]+,20.0,test,CC(C(=O)NCc1ccncc1)n1nc(C(F)(F)F)ccc1=O +509439,O=C(Cc1cccnc1)NCCn1nc(C(F)(F)F)ccc1=O,327.10634,[M+H]+,20.0,test,O=C(Cc1cccnc1)NCCn1nc(C(F)(F)F)ccc1=O +509440,O=C(Cc1cccnc1)NCCn1nc(C(F)(F)F)ccc1=O,327.10634,[M+H]+,20.0,test,O=C(Cc1cccnc1)NCCn1nc(C(F)(F)F)ccc1=O +509441,O=C(Cc1cccnc1)NCCn1nc(C(F)(F)F)ccc1=O,327.10634,[M+H]+,45.0,test,O=C(Cc1cccnc1)NCCn1nc(C(F)(F)F)ccc1=O +509442,O=C(Cc1cccnc1)NCCn1nc(C(F)(F)F)ccc1=O,327.10634,[M+H]+,60.0,test,O=C(Cc1cccnc1)NCCn1nc(C(F)(F)F)ccc1=O +509443,O=C(Cc1cccnc1)NCCn1nc(C(F)(F)F)ccc1=O,327.10634,[M+H]+,20.0,test,O=C(Cc1cccnc1)NCCn1nc(C(F)(F)F)ccc1=O +509444,O=C(Cc1cccnc1)NCCn1nc(C(F)(F)F)ccc1=O,327.10634,[M+H]+,45.0,test,O=C(Cc1cccnc1)NCCn1nc(C(F)(F)F)ccc1=O +509445,O=C(Cc1cccnc1)NCCn1nc(C(F)(F)F)ccc1=O,327.10634,[M+H]+,60.0,test,O=C(Cc1cccnc1)NCCn1nc(C(F)(F)F)ccc1=O +509446,O=C(Cc1cccnc1)NCCn1nc(C(F)(F)F)ccc1=O,327.10634,[M+H]+,20.0,test,O=C(Cc1cccnc1)NCCn1nc(C(F)(F)F)ccc1=O +509447,Cn1ccnc(N2CC(Oc3ccnc(C(F)(F)F)c3)C2)c1=O,327.10634,[M+H]+,20.0,test,Cn1ccnc(N2CC(Oc3ccnc(C(F)(F)F)c3)C2)c1=O +509448,Cn1ccnc(N2CC(Oc3ccnc(C(F)(F)F)c3)C2)c1=O,327.10634,[M+H]+,20.0,test,Cn1ccnc(N2CC(Oc3ccnc(C(F)(F)F)c3)C2)c1=O +509449,Cn1ccnc(N2CC(Oc3ccnc(C(F)(F)F)c3)C2)c1=O,327.10634,[M+H]+,45.0,test,Cn1ccnc(N2CC(Oc3ccnc(C(F)(F)F)c3)C2)c1=O +509450,Cn1ccnc(N2CC(Oc3ccnc(C(F)(F)F)c3)C2)c1=O,327.10634,[M+H]+,60.0,test,Cn1ccnc(N2CC(Oc3ccnc(C(F)(F)F)c3)C2)c1=O +509451,Cn1ccnc(N2CC(Oc3ccnc(C(F)(F)F)c3)C2)c1=O,327.10634,[M+H]+,20.0,test,Cn1ccnc(N2CC(Oc3ccnc(C(F)(F)F)c3)C2)c1=O +509452,Cn1ccnc(N2CC(Oc3ccnc(C(F)(F)F)c3)C2)c1=O,327.10634,[M+H]+,45.0,test,Cn1ccnc(N2CC(Oc3ccnc(C(F)(F)F)c3)C2)c1=O +509453,Cn1ccnc(N2CC(Oc3ccnc(C(F)(F)F)c3)C2)c1=O,327.10634,[M+H]+,60.0,test,Cn1ccnc(N2CC(Oc3ccnc(C(F)(F)F)c3)C2)c1=O +509454,Cn1ccnc(N2CC(Oc3ccnc(C(F)(F)F)c3)C2)c1=O,327.10634,[M+H]+,20.0,test,Cn1ccnc(N2CC(Oc3ccnc(C(F)(F)F)c3)C2)c1=O +509455,Cc1nn2cccc(NS(=O)(=O)c3cc(C)c(F)cc3)c2n1,319.06705,[M-H]-,20.0,test,Cc1nc2c(NS(=O)(=O)c3ccc(F)c(C)c3)cccn2n1 +509456,Cc1nn2cccc(NS(=O)(=O)c3cc(C)c(F)cc3)c2n1,319.06705,[M-H]-,20.0,test,Cc1nc2c(NS(=O)(=O)c3ccc(F)c(C)c3)cccn2n1 +509457,Cc1nn2cccc(NS(=O)(=O)c3cc(C)c(F)cc3)c2n1,319.06705,[M-H]-,60.0,test,Cc1nc2c(NS(=O)(=O)c3ccc(F)c(C)c3)cccn2n1 +509458,Cc1nn2cccc(NS(=O)(=O)c3cc(C)c(F)cc3)c2n1,319.06705,[M-H]-,20.0,test,Cc1nc2c(NS(=O)(=O)c3ccc(F)c(C)c3)cccn2n1 +509459,Cc1nn2cccc(NS(=O)(=O)c3cc(C)c(F)cc3)c2n1,319.06705,[M-H]-,45.0,test,Cc1nc2c(NS(=O)(=O)c3ccc(F)c(C)c3)cccn2n1 +509460,Cc1nn2cccc(NS(=O)(=O)c3cc(C)c(F)cc3)c2n1,321.0816,[M+H]+,20.0,test,Cc1nc2c(NS(=O)(=O)c3ccc(F)c(C)c3)cccn2n1 +509461,Cc1nn2cccc(NS(=O)(=O)c3cc(C)c(F)cc3)c2n1,321.0816,[M+H]+,20.0,test,Cc1nc2c(NS(=O)(=O)c3ccc(F)c(C)c3)cccn2n1 +509462,Cc1nn2cccc(NS(=O)(=O)c3cc(C)c(F)cc3)c2n1,321.0816,[M+H]+,60.0,test,Cc1nc2c(NS(=O)(=O)c3ccc(F)c(C)c3)cccn2n1 +509463,Cc1nn2cccc(NS(=O)(=O)c3cc(C)c(F)cc3)c2n1,321.0816,[M+H]+,30.0,test,Cc1nc2c(NS(=O)(=O)c3ccc(F)c(C)c3)cccn2n1 +509464,Cc1nn2cccc(NS(=O)(=O)c3cc(C)c(F)cc3)c2n1,321.0816,[M+H]+,20.0,test,Cc1nc2c(NS(=O)(=O)c3ccc(F)c(C)c3)cccn2n1 +509465,Cc1nn2cccc(NS(=O)(=O)c3cc(C)c(F)cc3)c2n1,321.0816,[M+H]+,60.0,test,Cc1nc2c(NS(=O)(=O)c3ccc(F)c(C)c3)cccn2n1 +509466,Cc1nn2cccc(NS(=O)(=O)c3cc(C)c(F)cc3)c2n1,321.0816,[M+H]+,30.0,test,Cc1nc2c(NS(=O)(=O)c3ccc(F)c(C)c3)cccn2n1 +509467,Cc1nn2cccc(NS(=O)(=O)c3cc(C)c(F)cc3)c2n1,321.0816,[M+H]+,20.0,test,Cc1nc2c(NS(=O)(=O)c3ccc(F)c(C)c3)cccn2n1 +509468,Cc1cc(NC(=O)CN(C)c2nc3c(F)cccc3s2)no1,319.06705,[M-H]-,15.0,test,Cc1cc(NC(=O)CN(C)c2nc3c(F)cccc3s2)no1 +509469,Cc1cc(NC(=O)CN(C)c2nc3c(F)cccc3s2)no1,319.06705,[M-H]-,15.0,test,Cc1cc(NC(=O)CN(C)c2nc3c(F)cccc3s2)no1 +509470,Cc1cc(NC(=O)CN(C)c2nc3c(F)cccc3s2)no1,319.06705,[M-H]-,20.0,test,Cc1cc(NC(=O)CN(C)c2nc3c(F)cccc3s2)no1 +509471,Cc1cc(NC(=O)CN(C)c2nc3c(F)cccc3s2)no1,319.06705,[M-H]-,15.0,test,Cc1cc(NC(=O)CN(C)c2nc3c(F)cccc3s2)no1 +509472,Cc1nc2c(NS(=O)(=O)c3ccc(F)c(C)c3)cccn2n1,319.06705,[M-H]-,20.0,test,Cc1nc2c(NS(=O)(=O)c3ccc(F)c(C)c3)cccn2n1 +509473,Cc1nc2c(NS(=O)(=O)c3ccc(F)c(C)c3)cccn2n1,319.06705,[M-H]-,20.0,test,Cc1nc2c(NS(=O)(=O)c3ccc(F)c(C)c3)cccn2n1 +509474,Cc1nc2c(NS(=O)(=O)c3ccc(F)c(C)c3)cccn2n1,319.06705,[M-H]-,45.0,test,Cc1nc2c(NS(=O)(=O)c3ccc(F)c(C)c3)cccn2n1 +509475,Cc1nc2c(NS(=O)(=O)c3ccc(F)c(C)c3)cccn2n1,319.06705,[M-H]-,60.0,test,Cc1nc2c(NS(=O)(=O)c3ccc(F)c(C)c3)cccn2n1 +509476,Cc1nc2c(NS(=O)(=O)c3ccc(F)c(C)c3)cccn2n1,319.06705,[M-H]-,20.0,test,Cc1nc2c(NS(=O)(=O)c3ccc(F)c(C)c3)cccn2n1 +509477,Cc1nc2c(NS(=O)(=O)c3ccc(F)c(C)c3)cccn2n1,319.06705,[M-H]-,60.0,test,Cc1nc2c(NS(=O)(=O)c3ccc(F)c(C)c3)cccn2n1 +509478,Cc1nc2c(NS(=O)(=O)c3ccc(F)c(C)c3)cccn2n1,319.06705,[M-H]-,20.0,test,Cc1nc2c(NS(=O)(=O)c3ccc(F)c(C)c3)cccn2n1 +509479,Cc1csc(C(=O)N2CCN(c3ncc(F)cn3)C(=O)C2)c1,321.0816,[M+H]+,20.0,test,Cc1csc(C(=O)N2CCN(c3ncc(F)cn3)C(=O)C2)c1 +509480,Cc1csc(C(=O)N2CCN(c3ncc(F)cn3)C(=O)C2)c1,321.0816,[M+H]+,20.0,test,Cc1csc(C(=O)N2CCN(c3ncc(F)cn3)C(=O)C2)c1 +509481,Cc1csc(C(=O)N2CCN(c3ncc(F)cn3)C(=O)C2)c1,321.0816,[M+H]+,60.0,test,Cc1csc(C(=O)N2CCN(c3ncc(F)cn3)C(=O)C2)c1 +509482,Cc1csc(C(=O)N2CCN(c3ncc(F)cn3)C(=O)C2)c1,321.0816,[M+H]+,30.0,test,Cc1csc(C(=O)N2CCN(c3ncc(F)cn3)C(=O)C2)c1 +509483,Cc1csc(C(=O)N2CCN(c3ncc(F)cn3)C(=O)C2)c1,321.0816,[M+H]+,20.0,test,Cc1csc(C(=O)N2CCN(c3ncc(F)cn3)C(=O)C2)c1 +509484,Cc1csc(C(=O)N2CCN(c3ncc(F)cn3)C(=O)C2)c1,321.0816,[M+H]+,60.0,test,Cc1csc(C(=O)N2CCN(c3ncc(F)cn3)C(=O)C2)c1 +509485,Cc1csc(C(=O)N2CCN(c3ncc(F)cn3)C(=O)C2)c1,321.0816,[M+H]+,20.0,test,Cc1csc(C(=O)N2CCN(c3ncc(F)cn3)C(=O)C2)c1 +509486,Cc1csc(C(=O)N2CCN(c3ncc(F)cn3)C(=O)C2)c1,321.0816,[M+H]+,30.0,test,Cc1csc(C(=O)N2CCN(c3ncc(F)cn3)C(=O)C2)c1 +509487,Cc1cc(NC(=O)CN(C)c2nc3c(F)cccc3s2)no1,321.0816,[M+H]+,20.0,test,Cc1cc(NC(=O)CN(C)c2nc3c(F)cccc3s2)no1 +509488,Cc1cc(NC(=O)CN(C)c2nc3c(F)cccc3s2)no1,321.0816,[M+H]+,20.0,test,Cc1cc(NC(=O)CN(C)c2nc3c(F)cccc3s2)no1 +509489,Cc1cc(NC(=O)CN(C)c2nc3c(F)cccc3s2)no1,321.0816,[M+H]+,30.0,test,Cc1cc(NC(=O)CN(C)c2nc3c(F)cccc3s2)no1 +509490,Cc1cc(NC(=O)CN(C)c2nc3c(F)cccc3s2)no1,321.0816,[M+H]+,60.0,test,Cc1cc(NC(=O)CN(C)c2nc3c(F)cccc3s2)no1 +509491,Cc1cc(NC(=O)CN(C)c2nc3c(F)cccc3s2)no1,321.0816,[M+H]+,15.0,test,Cc1cc(NC(=O)CN(C)c2nc3c(F)cccc3s2)no1 +509492,Cc1cc(NC(=O)CN(C)c2nc3c(F)cccc3s2)no1,321.0816,[M+H]+,20.0,test,Cc1cc(NC(=O)CN(C)c2nc3c(F)cccc3s2)no1 +509493,Cc1cc(NC(=O)CN(C)c2nc3c(F)cccc3s2)no1,321.0816,[M+H]+,60.0,test,Cc1cc(NC(=O)CN(C)c2nc3c(F)cccc3s2)no1 +509494,Cc1cc(NC(=O)CN(C)c2nc3c(F)cccc3s2)no1,321.0816,[M+H]+,20.0,test,Cc1cc(NC(=O)CN(C)c2nc3c(F)cccc3s2)no1 +509495,Cc1nc2c(NS(=O)(=O)c3ccc(F)c(C)c3)cccn2n1,321.0816,[M+H]+,20.0,test,Cc1nc2c(NS(=O)(=O)c3ccc(F)c(C)c3)cccn2n1 +509496,Cc1nc2c(NS(=O)(=O)c3ccc(F)c(C)c3)cccn2n1,321.0816,[M+H]+,20.0,test,Cc1nc2c(NS(=O)(=O)c3ccc(F)c(C)c3)cccn2n1 +509497,Cc1nc2c(NS(=O)(=O)c3ccc(F)c(C)c3)cccn2n1,321.0816,[M+H]+,60.0,test,Cc1nc2c(NS(=O)(=O)c3ccc(F)c(C)c3)cccn2n1 +509498,Cc1nc2c(NS(=O)(=O)c3ccc(F)c(C)c3)cccn2n1,321.0816,[M+H]+,30.0,test,Cc1nc2c(NS(=O)(=O)c3ccc(F)c(C)c3)cccn2n1 +509499,Cc1nc2c(NS(=O)(=O)c3ccc(F)c(C)c3)cccn2n1,321.0816,[M+H]+,20.0,test,Cc1nc2c(NS(=O)(=O)c3ccc(F)c(C)c3)cccn2n1 +509500,Cc1nc2c(NS(=O)(=O)c3ccc(F)c(C)c3)cccn2n1,321.0816,[M+H]+,60.0,test,Cc1nc2c(NS(=O)(=O)c3ccc(F)c(C)c3)cccn2n1 +509501,Cc1nc2c(NS(=O)(=O)c3ccc(F)c(C)c3)cccn2n1,321.0816,[M+H]+,30.0,test,Cc1nc2c(NS(=O)(=O)c3ccc(F)c(C)c3)cccn2n1 +509502,Cc1nc2c(NS(=O)(=O)c3ccc(F)c(C)c3)cccn2n1,321.0816,[M+H]+,20.0,test,Cc1nc2c(NS(=O)(=O)c3ccc(F)c(C)c3)cccn2n1 +509503,Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1,350.02747,[M-H]-,20.0,test,Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1 +509504,Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1,350.02747,[M-H]-,20.0,test,Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1 +509505,Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1,350.02747,[M-H]-,60.0,test,Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1 +509506,Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1,350.02747,[M-H]-,30.0,test,Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1 +509507,Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1,350.02747,[M-H]-,20.0,test,Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1 +509508,Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1,352.04202,[M+H]+,20.0,test,Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1 +509509,Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1,352.04202,[M+H]+,20.0,test,Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1 +509510,Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1,352.04202,[M+H]+,60.0,test,Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1 +509511,Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1,352.04202,[M+H]+,30.0,test,Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1 +509512,Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1,352.04202,[M+H]+,20.0,test,Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1 +509513,Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1,352.04202,[M+H]+,60.0,test,Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1 +509514,Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1,352.04202,[M+H]+,30.0,test,Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1 +509515,Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1,352.04202,[M+H]+,20.0,test,Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1 +509516,Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1,350.02747,[M-H]-,20.0,test,Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1 +509517,Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1,350.02747,[M-H]-,20.0,test,Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1 +509518,Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1,350.02747,[M-H]-,60.0,test,Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1 +509519,Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1,350.02747,[M-H]-,30.0,test,Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1 +509520,Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1,350.02747,[M-H]-,20.0,test,Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1 +509521,Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1,350.02747,[M-H]-,60.0,test,Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1 +509522,Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1,350.02747,[M-H]-,30.0,test,Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1 +509523,Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1,350.02747,[M-H]-,20.0,test,Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1 +509524,Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1,352.04202,[M+H]+,20.0,test,Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1 +509525,Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1,352.04202,[M+H]+,20.0,test,Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1 +509526,Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1,352.04202,[M+H]+,30.0,test,Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1 +509527,Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1,352.04202,[M+H]+,60.0,test,Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1 +509528,Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1,352.04202,[M+H]+,15.0,test,Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1 +509529,Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1,352.04202,[M+H]+,20.0,test,Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1 +509530,Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1,352.04202,[M+H]+,60.0,test,Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1 +509531,Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1,352.04202,[M+H]+,20.0,test,Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1 +509532,O=S(=O)(c1c(O)cc(O)cc1)N1Cc2c(C1)c(O)cc(O)c2,322.03908,[M-H]-,15.0,test,O=S(=O)(c1ccc(O)cc1O)N1Cc2cc(O)cc(O)c2C1 +509533,O=S(=O)(c1c(O)cc(O)cc1)N1Cc2c(C1)c(O)cc(O)c2,322.03908,[M-H]-,15.0,test,O=S(=O)(c1ccc(O)cc1O)N1Cc2cc(O)cc(O)c2C1 +509534,O=S(=O)(c1c(O)cc(O)cc1)N1Cc2c(C1)c(O)cc(O)c2,322.03908,[M-H]-,20.0,test,O=S(=O)(c1ccc(O)cc1O)N1Cc2cc(O)cc(O)c2C1 +509535,O=S(=O)(c1c(O)cc(O)cc1)N1Cc2c(C1)c(O)cc(O)c2,322.03908,[M-H]-,60.0,test,O=S(=O)(c1ccc(O)cc1O)N1Cc2cc(O)cc(O)c2C1 +509536,O=S(=O)(c1c(O)cc(O)cc1)N1Cc2c(C1)c(O)cc(O)c2,322.03908,[M-H]-,15.0,test,O=S(=O)(c1ccc(O)cc1O)N1Cc2cc(O)cc(O)c2C1 +509537,COC(=O)c1sccc1NC(=O)C1C2C=CC(O2)C1C(=O)O,322.03908,[M-H]-,20.0,test,COC(=O)c1sccc1NC(=O)C1C2C=CC(O2)C1C(=O)O +509538,COC(=O)c1sccc1NC(=O)C1C2C=CC(O2)C1C(=O)O,322.03908,[M-H]-,20.0,test,COC(=O)c1sccc1NC(=O)C1C2C=CC(O2)C1C(=O)O +509539,COC(=O)c1sccc1NC(=O)C1C2C=CC(O2)C1C(=O)O,322.03908,[M-H]-,60.0,test,COC(=O)c1sccc1NC(=O)C1C2C=CC(O2)C1C(=O)O +509540,COC(=O)c1sccc1NC(=O)C1C2C=CC(O2)C1C(=O)O,322.03908,[M-H]-,15.0,test,COC(=O)c1sccc1NC(=O)C1C2C=CC(O2)C1C(=O)O +509541,COC(=O)c1sccc1NC(=O)C1C2C=CC(O2)C1C(=O)O,322.03908,[M-H]-,20.0,test,COC(=O)c1sccc1NC(=O)C1C2C=CC(O2)C1C(=O)O +509542,COc1c(C(=O)N2CCc3c(C2)[nH]cn3)ccc(Cl)c1,290.07018,[M-H]-,20.0,test,COc1cc(Cl)ccc1C(=O)N1CCc2nc[nH]c2C1 +509543,COc1c(C(=O)N2CCc3c(C2)[nH]cn3)ccc(Cl)c1,290.07018,[M-H]-,20.0,test,COc1cc(Cl)ccc1C(=O)N1CCc2nc[nH]c2C1 +509544,COc1c(C(=O)N2CCc3c(C2)[nH]cn3)ccc(Cl)c1,290.07018,[M-H]-,60.0,test,COc1cc(Cl)ccc1C(=O)N1CCc2nc[nH]c2C1 +509545,COc1c(C(=O)N2CCc3c(C2)[nH]cn3)ccc(Cl)c1,290.07018,[M-H]-,30.0,test,COc1cc(Cl)ccc1C(=O)N1CCc2nc[nH]c2C1 +509546,COc1c(C(=O)N2CCc3c(C2)[nH]cn3)ccc(Cl)c1,290.07018,[M-H]-,20.0,test,COc1cc(Cl)ccc1C(=O)N1CCc2nc[nH]c2C1 +509547,COc1c(C(=O)N2CCc3c(C2)[nH]cn3)ccc(Cl)c1,336.07566,[M+FA]-,20.0,test,COc1cc(Cl)ccc1C(=O)N1CCc2nc[nH]c2C1 +509548,COc1c(C(=O)N2CCc3c(C2)[nH]cn3)ccc(Cl)c1,336.07566,[M+FA]-,20.0,test,COc1cc(Cl)ccc1C(=O)N1CCc2nc[nH]c2C1 +509549,COc1c(C(=O)N2CCc3c(C2)[nH]cn3)ccc(Cl)c1,336.07566,[M+FA]-,60.0,test,COc1cc(Cl)ccc1C(=O)N1CCc2nc[nH]c2C1 +509550,COc1c(C(=O)N2CCc3c(C2)[nH]cn3)ccc(Cl)c1,336.07566,[M+FA]-,15.0,test,COc1cc(Cl)ccc1C(=O)N1CCc2nc[nH]c2C1 +509551,COc1c(C(=O)N2CCc3c(C2)[nH]cn3)ccc(Cl)c1,336.07566,[M+FA]-,20.0,test,COc1cc(Cl)ccc1C(=O)N1CCc2nc[nH]c2C1 +509552,COc1c(C(=O)N2CCc3c(C2)[nH]cn3)ccc(Cl)c1,292.08473,[M+H]+,20.0,test,COc1cc(Cl)ccc1C(=O)N1CCc2nc[nH]c2C1 +509553,COc1c(C(=O)N2CCc3c(C2)[nH]cn3)ccc(Cl)c1,292.08473,[M+H]+,20.0,test,COc1cc(Cl)ccc1C(=O)N1CCc2nc[nH]c2C1 +509554,COc1c(C(=O)N2CCc3c(C2)[nH]cn3)ccc(Cl)c1,292.08473,[M+H]+,60.0,test,COc1cc(Cl)ccc1C(=O)N1CCc2nc[nH]c2C1 +509555,COc1c(C(=O)N2CCc3c(C2)[nH]cn3)ccc(Cl)c1,292.08473,[M+H]+,30.0,test,COc1cc(Cl)ccc1C(=O)N1CCc2nc[nH]c2C1 +509556,COc1c(C(=O)N2CCc3c(C2)[nH]cn3)ccc(Cl)c1,292.08473,[M+H]+,20.0,test,COc1cc(Cl)ccc1C(=O)N1CCc2nc[nH]c2C1 +509557,O=C(NCc1ccc(Cl)cc1)c1cn2CCOCc2n1,292.08473,[M+H]+,20.0,test,O=C(NCc1ccc(Cl)cc1)c1cn2c(n1)COCC2 +509558,O=C(NCc1ccc(Cl)cc1)c1cn2CCOCc2n1,292.08473,[M+H]+,20.0,test,O=C(NCc1ccc(Cl)cc1)c1cn2c(n1)COCC2 +509559,O=C(NCc1ccc(Cl)cc1)c1cn2CCOCc2n1,292.08473,[M+H]+,60.0,test,O=C(NCc1ccc(Cl)cc1)c1cn2c(n1)COCC2 +509560,O=C(NCc1ccc(Cl)cc1)c1cn2CCOCc2n1,292.08473,[M+H]+,30.0,test,O=C(NCc1ccc(Cl)cc1)c1cn2c(n1)COCC2 +509561,O=C(NCc1ccc(Cl)cc1)c1cn2CCOCc2n1,292.08473,[M+H]+,20.0,test,O=C(NCc1ccc(Cl)cc1)c1cn2c(n1)COCC2 +509562,O=C(NCc1ccc(Cl)cc1)c1cn2CCOCc2n1,292.08473,[M+H]+,60.0,test,O=C(NCc1ccc(Cl)cc1)c1cn2c(n1)COCC2 +509563,O=C(NCc1ccc(Cl)cc1)c1cn2CCOCc2n1,292.08473,[M+H]+,30.0,test,O=C(NCc1ccc(Cl)cc1)c1cn2c(n1)COCC2 +509564,O=C(NCc1ccc(Cl)cc1)c1cn2CCOCc2n1,292.08473,[M+H]+,20.0,test,O=C(NCc1ccc(Cl)cc1)c1cn2c(n1)COCC2 +509565,O=C(NCC1CC1)c1c(F)ccc(-c2ccn[nH]2)c1,258.10481,[M-H]-,20.0,test,O=C(NCC1CC1)c1cc(-c2ccn[nH]2)ccc1F +509566,O=C(NCC1CC1)c1c(F)ccc(-c2ccn[nH]2)c1,258.10481,[M-H]-,20.0,test,O=C(NCC1CC1)c1cc(-c2ccn[nH]2)ccc1F +509567,O=C(NCC1CC1)c1c(F)ccc(-c2ccn[nH]2)c1,258.10481,[M-H]-,60.0,test,O=C(NCC1CC1)c1cc(-c2ccn[nH]2)ccc1F +509568,O=C(NCC1CC1)c1c(F)ccc(-c2ccn[nH]2)c1,258.10481,[M-H]-,30.0,test,O=C(NCC1CC1)c1cc(-c2ccn[nH]2)ccc1F +509569,O=C(NCC1CC1)c1c(F)ccc(-c2ccn[nH]2)c1,258.10481,[M-H]-,20.0,test,O=C(NCC1CC1)c1cc(-c2ccn[nH]2)ccc1F +509570,O=C(NCC1CC1)c1c(F)ccc(-c2ccn[nH]2)c1,294.08149,[M+Cl]-,20.0,test,O=C(NCC1CC1)c1cc(-c2ccn[nH]2)ccc1F +509571,O=C(NCC1CC1)c1c(F)ccc(-c2ccn[nH]2)c1,304.11029,[M+FA]-,20.0,test,O=C(NCC1CC1)c1cc(-c2ccn[nH]2)ccc1F +509572,O=C(NCC1CC1)c1c(F)ccc(-c2ccn[nH]2)c1,304.11029,[M+FA]-,20.0,test,O=C(NCC1CC1)c1cc(-c2ccn[nH]2)ccc1F +509573,O=C(NCC1CC1)c1c(F)ccc(-c2ccn[nH]2)c1,304.11029,[M+FA]-,60.0,test,O=C(NCC1CC1)c1cc(-c2ccn[nH]2)ccc1F +509574,O=C(NCC1CC1)c1c(F)ccc(-c2ccn[nH]2)c1,304.11029,[M+FA]-,15.0,test,O=C(NCC1CC1)c1cc(-c2ccn[nH]2)ccc1F +509575,O=C(NCC1CC1)c1c(F)ccc(-c2ccn[nH]2)c1,304.11029,[M+FA]-,20.0,test,O=C(NCC1CC1)c1cc(-c2ccn[nH]2)ccc1F +509576,O=C(NCC1CC1)c1c(F)ccc(-c2ccn[nH]2)c1,260.11937,[M+H]+,20.0,test,O=C(NCC1CC1)c1cc(-c2ccn[nH]2)ccc1F +509577,O=C(NCC1CC1)c1c(F)ccc(-c2ccn[nH]2)c1,260.11937,[M+H]+,20.0,test,O=C(NCC1CC1)c1cc(-c2ccn[nH]2)ccc1F +509578,O=C(NCC1CC1)c1c(F)ccc(-c2ccn[nH]2)c1,260.11937,[M+H]+,60.0,test,O=C(NCC1CC1)c1cc(-c2ccn[nH]2)ccc1F +509579,O=C(NCC1CC1)c1c(F)ccc(-c2ccn[nH]2)c1,260.11937,[M+H]+,30.0,test,O=C(NCC1CC1)c1cc(-c2ccn[nH]2)ccc1F +509580,O=C(NCC1CC1)c1c(F)ccc(-c2ccn[nH]2)c1,260.11937,[M+H]+,20.0,test,O=C(NCC1CC1)c1cc(-c2ccn[nH]2)ccc1F +509581,O=C(NCC1CC1)c1c(F)ccc(-c2ccn[nH]2)c1,260.11937,[M+H]+,60.0,test,O=C(NCC1CC1)c1cc(-c2ccn[nH]2)ccc1F +509582,O=C(NCC1CC1)c1c(F)ccc(-c2ccn[nH]2)c1,260.11937,[M+H]+,30.0,test,O=C(NCC1CC1)c1cc(-c2ccn[nH]2)ccc1F +509583,O=C(NCC1CC1)c1c(F)ccc(-c2ccn[nH]2)c1,260.11937,[M+H]+,20.0,test,O=C(NCC1CC1)c1cc(-c2ccn[nH]2)ccc1F +509584,O=C(Nc1ccccc1F)c1cn2CCCCc2n1,260.11937,[M+H]+,20.0,test,O=C(Nc1ccccc1F)c1cn2c(n1)CCCC2 +509585,O=C(Nc1ccccc1F)c1cn2CCCCc2n1,260.11937,[M+H]+,20.0,test,O=C(Nc1ccccc1F)c1cn2c(n1)CCCC2 +509586,O=C(Nc1ccccc1F)c1cn2CCCCc2n1,260.11937,[M+H]+,60.0,test,O=C(Nc1ccccc1F)c1cn2c(n1)CCCC2 +509587,O=C(Nc1ccccc1F)c1cn2CCCCc2n1,260.11937,[M+H]+,30.0,test,O=C(Nc1ccccc1F)c1cn2c(n1)CCCC2 +509588,O=C(Nc1ccccc1F)c1cn2CCCCc2n1,260.11937,[M+H]+,20.0,test,O=C(Nc1ccccc1F)c1cn2c(n1)CCCC2 +509589,O=C(Nc1ccccc1F)c1cn2CCCCc2n1,260.11937,[M+H]+,60.0,test,O=C(Nc1ccccc1F)c1cn2c(n1)CCCC2 +509590,O=C(Nc1ccccc1F)c1cn2CCCCc2n1,260.11937,[M+H]+,30.0,test,O=C(Nc1ccccc1F)c1cn2c(n1)CCCC2 +509591,O=C(Nc1ccccc1F)c1cn2CCCCc2n1,260.11937,[M+H]+,20.0,test,O=C(Nc1ccccc1F)c1cn2c(n1)CCCC2 +509592,CN1CCc2nc(NC(=O)c3cccc(F)c3)sc2C1,290.07689,[M-H]-,20.0,test,CN1CCc2nc(NC(=O)c3cccc(F)c3)sc2C1 +509593,CN1CCc2nc(NC(=O)c3cccc(F)c3)sc2C1,290.07689,[M-H]-,20.0,test,CN1CCc2nc(NC(=O)c3cccc(F)c3)sc2C1 +509594,CN1CCc2nc(NC(=O)c3cccc(F)c3)sc2C1,290.07689,[M-H]-,45.0,test,CN1CCc2nc(NC(=O)c3cccc(F)c3)sc2C1 +509595,CN1CCc2nc(NC(=O)c3cccc(F)c3)sc2C1,290.07689,[M-H]-,60.0,test,CN1CCc2nc(NC(=O)c3cccc(F)c3)sc2C1 +509596,CN1CCc2nc(NC(=O)c3cccc(F)c3)sc2C1,290.07689,[M-H]-,20.0,test,CN1CCc2nc(NC(=O)c3cccc(F)c3)sc2C1 +509597,CN1CCc2nc(NC(=O)c3cccc(F)c3)sc2C1,292.09144,[M+H]+,20.0,test,CN1CCc2nc(NC(=O)c3cccc(F)c3)sc2C1 +509598,CN1CCc2nc(NC(=O)c3cccc(F)c3)sc2C1,292.09144,[M+H]+,20.0,test,CN1CCc2nc(NC(=O)c3cccc(F)c3)sc2C1 +509599,CN1CCc2nc(NC(=O)c3cccc(F)c3)sc2C1,292.09144,[M+H]+,60.0,test,CN1CCc2nc(NC(=O)c3cccc(F)c3)sc2C1 +509600,CN1CCc2nc(NC(=O)c3cccc(F)c3)sc2C1,292.09144,[M+H]+,15.0,test,CN1CCc2nc(NC(=O)c3cccc(F)c3)sc2C1 +509601,CN1CCc2nc(NC(=O)c3cccc(F)c3)sc2C1,292.09144,[M+H]+,20.0,test,CN1CCc2nc(NC(=O)c3cccc(F)c3)sc2C1 +509602,O=C(c1cc(Nc2ncccn2)ccc1)N1CC(O)C1,271.11895,[M+H]+,20.0,test,O=C(c1cccc(Nc2ncccn2)c1)N1CC(O)C1 +509603,O=C(c1cc(Nc2ncccn2)ccc1)N1CC(O)C1,271.11895,[M+H]+,20.0,test,O=C(c1cccc(Nc2ncccn2)c1)N1CC(O)C1 +509604,O=C(c1cc(Nc2ncccn2)ccc1)N1CC(O)C1,271.11895,[M+H]+,60.0,test,O=C(c1cccc(Nc2ncccn2)c1)N1CC(O)C1 +509605,O=C(c1cc(Nc2ncccn2)ccc1)N1CC(O)C1,271.11895,[M+H]+,30.0,test,O=C(c1cccc(Nc2ncccn2)c1)N1CC(O)C1 +509606,O=C(c1cc(Nc2ncccn2)ccc1)N1CC(O)C1,271.11895,[M+H]+,20.0,test,O=C(c1cccc(Nc2ncccn2)c1)N1CC(O)C1 +509607,O=C(NO)c1cnc(NC2(c3ccccc3)CC2)nc1,269.1044,[M-H]-,20.0,test,O=C(NO)c1cnc(NC2(c3ccccc3)CC2)nc1 +509608,O=C(NO)c1cnc(NC2(c3ccccc3)CC2)nc1,269.1044,[M-H]-,20.0,test,O=C(NO)c1cnc(NC2(c3ccccc3)CC2)nc1 +509609,O=C(NO)c1cnc(NC2(c3ccccc3)CC2)nc1,269.1044,[M-H]-,30.0,test,O=C(NO)c1cnc(NC2(c3ccccc3)CC2)nc1 +509610,O=C(NO)c1cnc(NC2(c3ccccc3)CC2)nc1,269.1044,[M-H]-,60.0,test,O=C(NO)c1cnc(NC2(c3ccccc3)CC2)nc1 +509611,O=C(NO)c1cnc(NC2(c3ccccc3)CC2)nc1,269.1044,[M-H]-,20.0,test,O=C(NO)c1cnc(NC2(c3ccccc3)CC2)nc1 +509612,O=C(NO)c1cnc(NC2(c3ccccc3)CC2)nc1,271.11895,[M+H]+,20.0,test,O=C(NO)c1cnc(NC2(c3ccccc3)CC2)nc1 +509613,O=C(NO)c1cnc(NC2(c3ccccc3)CC2)nc1,271.11895,[M+H]+,20.0,test,O=C(NO)c1cnc(NC2(c3ccccc3)CC2)nc1 +509614,O=C(NO)c1cnc(NC2(c3ccccc3)CC2)nc1,271.11895,[M+H]+,60.0,test,O=C(NO)c1cnc(NC2(c3ccccc3)CC2)nc1 +509615,O=C(NO)c1cnc(NC2(c3ccccc3)CC2)nc1,271.11895,[M+H]+,30.0,test,O=C(NO)c1cnc(NC2(c3ccccc3)CC2)nc1 +509616,O=C(NO)c1cnc(NC2(c3ccccc3)CC2)nc1,271.11895,[M+H]+,20.0,test,O=C(NO)c1cnc(NC2(c3ccccc3)CC2)nc1 +509617,Cn1cnc2c1c(=O)n(Cc1ccccc1)c(=O)n2C,271.11895,[M+H]+,20.0,test,Cn1cnc2c1c(=O)n(Cc1ccccc1)c(=O)n2C +509618,Cn1cnc2c1c(=O)n(Cc1ccccc1)c(=O)n2C,271.11895,[M+H]+,20.0,test,Cn1cnc2c1c(=O)n(Cc1ccccc1)c(=O)n2C +509619,Cn1cnc2c1c(=O)n(Cc1ccccc1)c(=O)n2C,271.11895,[M+H]+,60.0,test,Cn1cnc2c1c(=O)n(Cc1ccccc1)c(=O)n2C +509620,Cn1cnc2c1c(=O)n(Cc1ccccc1)c(=O)n2C,271.11895,[M+H]+,30.0,test,Cn1cnc2c1c(=O)n(Cc1ccccc1)c(=O)n2C +509621,Cn1cnc2c1c(=O)n(Cc1ccccc1)c(=O)n2C,271.11895,[M+H]+,20.0,test,Cn1cnc2c1c(=O)n(Cc1ccccc1)c(=O)n2C +509622,O=C(O)C1c2ccccc2OCCN1C(=O)Cn1nccn1,303.10878,[M+H]+,20.0,test,O=C(O)C1c2ccccc2OCCN1C(=O)Cn1nccn1 +509623,O=C(O)C1c2ccccc2OCCN1C(=O)Cn1nccn1,303.10878,[M+H]+,20.0,test,O=C(O)C1c2ccccc2OCCN1C(=O)Cn1nccn1 +509624,O=C(O)C1c2ccccc2OCCN1C(=O)Cn1nccn1,303.10878,[M+H]+,60.0,test,O=C(O)C1c2ccccc2OCCN1C(=O)Cn1nccn1 +509625,O=C(O)C1c2ccccc2OCCN1C(=O)Cn1nccn1,303.10878,[M+H]+,15.0,test,O=C(O)C1c2ccccc2OCCN1C(=O)Cn1nccn1 +509626,O=C(O)C1c2ccccc2OCCN1C(=O)Cn1nccn1,303.10878,[M+H]+,20.0,test,O=C(O)C1c2ccccc2OCCN1C(=O)Cn1nccn1 +509627,O=C(O)CC[C@H](NC(=O)Cn1nnc2ccccc2c1=O)C(=O)O,333.08406,[M-H]-,30.0,test,O=C(O)CC[C@H](NC(=O)Cn1nnc2ccccc2c1=O)C(=O)O +509628,O=C(O)CC[C@H](NC(=O)Cn1nnc2ccccc2c1=O)C(=O)O,333.08406,[M-H]-,30.0,test,O=C(O)CC[C@H](NC(=O)Cn1nnc2ccccc2c1=O)C(=O)O +509629,O=C(O)CC[C@H](NC(=O)Cn1nnc2ccccc2c1=O)C(=O)O,333.08406,[M-H]-,20.0,test,O=C(O)CC[C@H](NC(=O)Cn1nnc2ccccc2c1=O)C(=O)O +509630,O=C(O)CC[C@H](NC(=O)Cn1nnc2ccccc2c1=O)C(=O)O,333.08406,[M-H]-,60.0,test,O=C(O)CC[C@H](NC(=O)Cn1nnc2ccccc2c1=O)C(=O)O +509631,O=C(O)CC[C@H](NC(=O)Cn1nnc2ccccc2c1=O)C(=O)O,333.08406,[M-H]-,30.0,test,O=C(O)CC[C@H](NC(=O)Cn1nnc2ccccc2c1=O)C(=O)O +509632,O=C(O)CC[C@H](NC(=O)Cn1nnc2ccccc2c1=O)C(=O)O,335.09861,[M+H]+,30.0,test,O=C(O)CC[C@H](NC(=O)Cn1nnc2ccccc2c1=O)C(=O)O +509633,O=C(O)CC[C@H](NC(=O)Cn1nnc2ccccc2c1=O)C(=O)O,335.09861,[M+H]+,30.0,test,O=C(O)CC[C@H](NC(=O)Cn1nnc2ccccc2c1=O)C(=O)O +509634,O=C(O)CC[C@H](NC(=O)Cn1nnc2ccccc2c1=O)C(=O)O,335.09861,[M+H]+,60.0,test,O=C(O)CC[C@H](NC(=O)Cn1nnc2ccccc2c1=O)C(=O)O +509635,O=C(O)CC[C@H](NC(=O)Cn1nnc2ccccc2c1=O)C(=O)O,335.09861,[M+H]+,20.0,test,O=C(O)CC[C@H](NC(=O)Cn1nnc2ccccc2c1=O)C(=O)O +509636,O=C(O)CC[C@H](NC(=O)Cn1nnc2ccccc2c1=O)C(=O)O,335.09861,[M+H]+,30.0,test,O=C(O)CC[C@H](NC(=O)Cn1nnc2ccccc2c1=O)C(=O)O +509637,CCOC(=O)C1C2NC(=S)N[C@]1(C)Oc1c2cc(Br)cc1,368.9914,[M-H]-,20.0,test,CCOC(=O)C1C2NC(=S)N[C@]1(C)Oc1ccc(Br)cc12 +509638,CCOC(=O)C1C2NC(=S)N[C@]1(C)Oc1c2cc(Br)cc1,368.9914,[M-H]-,60.0,test,CCOC(=O)C1C2NC(=S)N[C@]1(C)Oc1ccc(Br)cc12 +509639,CCOC(=O)C1C2NC(=S)N[C@]1(C)Oc1c2cc(Br)cc1,368.9914,[M-H]-,15.0,test,CCOC(=O)C1C2NC(=S)N[C@]1(C)Oc1ccc(Br)cc12 +509640,CCOC(=O)C1C2NC(=S)N[C@]1(C)Oc1c2cc(Br)cc1,368.9914,[M-H]-,20.0,test,CCOC(=O)C1C2NC(=S)N[C@]1(C)Oc1ccc(Br)cc12 +509641,CCOC(=O)C1C2NC(=S)N[C@]1(C)Oc1c2cc(Br)cc1,371.00595,[M+H]+,20.0,test,CCOC(=O)C1C2NC(=S)N[C@]1(C)Oc1ccc(Br)cc12 +509642,CCOC(=O)C1C2NC(=S)N[C@]1(C)Oc1c2cc(Br)cc1,371.00595,[M+H]+,20.0,test,CCOC(=O)C1C2NC(=S)N[C@]1(C)Oc1ccc(Br)cc12 +509643,CCOC(=O)C1C2NC(=S)N[C@]1(C)Oc1c2cc(Br)cc1,371.00595,[M+H]+,60.0,test,CCOC(=O)C1C2NC(=S)N[C@]1(C)Oc1ccc(Br)cc12 +509644,CCOC(=O)C1C2NC(=S)N[C@]1(C)Oc1c2cc(Br)cc1,371.00595,[M+H]+,30.0,test,CCOC(=O)C1C2NC(=S)N[C@]1(C)Oc1ccc(Br)cc12 +509645,CCOC(=O)C1C2NC(=S)N[C@]1(C)Oc1c2cc(Br)cc1,371.00595,[M+H]+,20.0,test,CCOC(=O)C1C2NC(=S)N[C@]1(C)Oc1ccc(Br)cc12 +509646,Cn1cc(Cl)cc1C(=O)Nc1ccc(CCO)cc1,277.07493,[M-H]-,20.0,test,Cn1cc(Cl)cc1C(=O)Nc1ccc(CCO)cc1 +509647,Cn1cc(Cl)cc1C(=O)Nc1ccc(CCO)cc1,277.07493,[M-H]-,20.0,test,Cn1cc(Cl)cc1C(=O)Nc1ccc(CCO)cc1 +509648,Cn1cc(Cl)cc1C(=O)Nc1ccc(CCO)cc1,277.07493,[M-H]-,60.0,test,Cn1cc(Cl)cc1C(=O)Nc1ccc(CCO)cc1 +509649,Cn1cc(Cl)cc1C(=O)Nc1ccc(CCO)cc1,277.07493,[M-H]-,30.0,test,Cn1cc(Cl)cc1C(=O)Nc1ccc(CCO)cc1 +509650,Cn1cc(Cl)cc1C(=O)Nc1ccc(CCO)cc1,277.07493,[M-H]-,20.0,test,Cn1cc(Cl)cc1C(=O)Nc1ccc(CCO)cc1 +509651,Cc1noc(C)c1CNC(=O)Cc1cc(Cl)ccc1,277.07493,[M-H]-,20.0,test,Cc1noc(C)c1CNC(=O)Cc1cccc(Cl)c1 +509652,Cc1noc(C)c1CNC(=O)Cc1cc(Cl)ccc1,277.07493,[M-H]-,20.0,test,Cc1noc(C)c1CNC(=O)Cc1cccc(Cl)c1 +509653,Cc1noc(C)c1CNC(=O)Cc1cc(Cl)ccc1,277.07493,[M-H]-,60.0,test,Cc1noc(C)c1CNC(=O)Cc1cccc(Cl)c1 +509654,Cc1noc(C)c1CNC(=O)Cc1cc(Cl)ccc1,277.07493,[M-H]-,15.0,test,Cc1noc(C)c1CNC(=O)Cc1cccc(Cl)c1 +509655,Cc1noc(C)c1CNC(=O)Cc1cc(Cl)ccc1,277.07493,[M-H]-,20.0,test,Cc1noc(C)c1CNC(=O)Cc1cccc(Cl)c1 +509656,Cc1noc(C)c1CNC(=O)Cc1cc(Cl)ccc1,323.08041,[M+FA]-,20.0,test,Cc1noc(C)c1CNC(=O)Cc1cccc(Cl)c1 +509657,Cc1noc(C)c1CNC(=O)Cc1cc(Cl)ccc1,323.08041,[M+FA]-,20.0,test,Cc1noc(C)c1CNC(=O)Cc1cccc(Cl)c1 +509658,Cc1noc(C)c1CNC(=O)Cc1cc(Cl)ccc1,323.08041,[M+FA]-,60.0,test,Cc1noc(C)c1CNC(=O)Cc1cccc(Cl)c1 +509659,Cc1noc(C)c1CNC(=O)Cc1cc(Cl)ccc1,323.08041,[M+FA]-,15.0,test,Cc1noc(C)c1CNC(=O)Cc1cccc(Cl)c1 +509660,Cc1noc(C)c1CNC(=O)Cc1cc(Cl)ccc1,323.08041,[M+FA]-,20.0,test,Cc1noc(C)c1CNC(=O)Cc1cccc(Cl)c1 +509661,Cn1cc(Cl)cc1C(=O)Nc1ccc(CCO)cc1,277.07493,[M-H]-,20.0,test,Cn1cc(Cl)cc1C(=O)Nc1ccc(CCO)cc1 +509662,Cn1cc(Cl)cc1C(=O)Nc1ccc(CCO)cc1,277.07493,[M-H]-,20.0,test,Cn1cc(Cl)cc1C(=O)Nc1ccc(CCO)cc1 +509663,Cn1cc(Cl)cc1C(=O)Nc1ccc(CCO)cc1,277.07493,[M-H]-,60.0,test,Cn1cc(Cl)cc1C(=O)Nc1ccc(CCO)cc1 +509664,Cn1cc(Cl)cc1C(=O)Nc1ccc(CCO)cc1,277.07493,[M-H]-,20.0,test,Cn1cc(Cl)cc1C(=O)Nc1ccc(CCO)cc1 +509665,Cn1cc(Cl)cc1C(=O)Nc1ccc(CCO)cc1,277.07493,[M-H]-,45.0,test,Cn1cc(Cl)cc1C(=O)Nc1ccc(CCO)cc1 +509666,Cc1c(C(=O)N2CCNCC2)oc2c1cccc2Cl,279.08948,[M+H]+,15.0,test,Cc1c(C(=O)N2CCNCC2)oc2c(Cl)cccc12 +509667,Cc1c(C(=O)N2CCNCC2)oc2c1cccc2Cl,279.08948,[M+H]+,15.0,test,Cc1c(C(=O)N2CCNCC2)oc2c(Cl)cccc12 +509668,Cc1c(C(=O)N2CCNCC2)oc2c1cccc2Cl,279.08948,[M+H]+,30.0,test,Cc1c(C(=O)N2CCNCC2)oc2c(Cl)cccc12 +509669,Cc1c(C(=O)N2CCNCC2)oc2c1cccc2Cl,279.08948,[M+H]+,20.0,test,Cc1c(C(=O)N2CCNCC2)oc2c(Cl)cccc12 +509670,Cc1c(C(=O)N2CCNCC2)oc2c1cccc2Cl,279.08948,[M+H]+,60.0,test,Cc1c(C(=O)N2CCNCC2)oc2c(Cl)cccc12 +509671,Cc1c(C(=O)N2CCNCC2)oc2c1cccc2Cl,279.08948,[M+H]+,15.0,test,Cc1c(C(=O)N2CCNCC2)oc2c(Cl)cccc12 +509672,Cc1c(C(=O)N2CCNCC2)oc2c1cccc2Cl,279.08948,[M+H]+,20.0,test,Cc1c(C(=O)N2CCNCC2)oc2c(Cl)cccc12 +509673,Cc1c(C(=O)N2CCNCC2)oc2c1cccc2Cl,279.08948,[M+H]+,60.0,test,Cc1c(C(=O)N2CCNCC2)oc2c(Cl)cccc12 +509674,Cc1noc(C)c1CNC(=O)Cc1cc(Cl)ccc1,279.08948,[M+H]+,20.0,test,Cc1noc(C)c1CNC(=O)Cc1cccc(Cl)c1 +509675,Cc1noc(C)c1CNC(=O)Cc1cc(Cl)ccc1,279.08948,[M+H]+,20.0,test,Cc1noc(C)c1CNC(=O)Cc1cccc(Cl)c1 +509676,Cc1noc(C)c1CNC(=O)Cc1cc(Cl)ccc1,279.08948,[M+H]+,60.0,test,Cc1noc(C)c1CNC(=O)Cc1cccc(Cl)c1 +509677,Cc1noc(C)c1CNC(=O)Cc1cc(Cl)ccc1,279.08948,[M+H]+,30.0,test,Cc1noc(C)c1CNC(=O)Cc1cccc(Cl)c1 +509678,Cc1noc(C)c1CNC(=O)Cc1cc(Cl)ccc1,279.08948,[M+H]+,20.0,test,Cc1noc(C)c1CNC(=O)Cc1cccc(Cl)c1 +509679,Cn1cc(Cl)cc1C(=O)Nc1ccc(CCO)cc1,279.08948,[M+H]+,20.0,test,Cn1cc(Cl)cc1C(=O)Nc1ccc(CCO)cc1 +509680,Cn1cc(Cl)cc1C(=O)Nc1ccc(CCO)cc1,279.08948,[M+H]+,20.0,test,Cn1cc(Cl)cc1C(=O)Nc1ccc(CCO)cc1 +509681,Cn1cc(Cl)cc1C(=O)Nc1ccc(CCO)cc1,279.08948,[M+H]+,60.0,test,Cn1cc(Cl)cc1C(=O)Nc1ccc(CCO)cc1 +509682,Cn1cc(Cl)cc1C(=O)Nc1ccc(CCO)cc1,279.08948,[M+H]+,30.0,test,Cn1cc(Cl)cc1C(=O)Nc1ccc(CCO)cc1 +509683,Cn1cc(Cl)cc1C(=O)Nc1ccc(CCO)cc1,279.08948,[M+H]+,20.0,test,Cn1cc(Cl)cc1C(=O)Nc1ccc(CCO)cc1 +509684,Cc1cc(N2CC(Cn3cc(Cl)cn3)C2)n2nccc2n1,303.11195,[M+H]+,20.0,test,Cc1cc(N2CC(Cn3cc(Cl)cn3)C2)n2nccc2n1 +509685,Cc1cc(N2CC(Cn3cc(Cl)cn3)C2)n2nccc2n1,303.11195,[M+H]+,20.0,test,Cc1cc(N2CC(Cn3cc(Cl)cn3)C2)n2nccc2n1 +509686,Cc1cc(N2CC(Cn3cc(Cl)cn3)C2)n2nccc2n1,303.11195,[M+H]+,45.0,test,Cc1cc(N2CC(Cn3cc(Cl)cn3)C2)n2nccc2n1 +509687,Cc1cc(N2CC(Cn3cc(Cl)cn3)C2)n2nccc2n1,303.11195,[M+H]+,60.0,test,Cc1cc(N2CC(Cn3cc(Cl)cn3)C2)n2nccc2n1 +509688,Cc1cc(N2CC(Cn3cc(Cl)cn3)C2)n2nccc2n1,303.11195,[M+H]+,20.0,test,Cc1cc(N2CC(Cn3cc(Cl)cn3)C2)n2nccc2n1 +509689,Cc1cc(N2CC(Cn3cc(Cl)cn3)C2)n2nccc2n1,303.11195,[M+H]+,45.0,test,Cc1cc(N2CC(Cn3cc(Cl)cn3)C2)n2nccc2n1 +509690,Cc1cc(N2CC(Cn3cc(Cl)cn3)C2)n2nccc2n1,303.11195,[M+H]+,60.0,test,Cc1cc(N2CC(Cn3cc(Cl)cn3)C2)n2nccc2n1 +509691,Cc1cc(N2CC(Cn3cc(Cl)cn3)C2)n2nccc2n1,303.11195,[M+H]+,20.0,test,Cc1cc(N2CC(Cn3cc(Cl)cn3)C2)n2nccc2n1 +509692,Cn1ccc2c(N3CC(Cn4cc(Cl)cn4)C3)ncnc21,303.11195,[M+H]+,20.0,test,Cn1ccc2c(N3CC(Cn4cc(Cl)cn4)C3)ncnc21 +509693,Cn1ccc2c(N3CC(Cn4cc(Cl)cn4)C3)ncnc21,303.11195,[M+H]+,20.0,test,Cn1ccc2c(N3CC(Cn4cc(Cl)cn4)C3)ncnc21 +509694,Cn1ccc2c(N3CC(Cn4cc(Cl)cn4)C3)ncnc21,303.11195,[M+H]+,45.0,test,Cn1ccc2c(N3CC(Cn4cc(Cl)cn4)C3)ncnc21 +509695,Cn1ccc2c(N3CC(Cn4cc(Cl)cn4)C3)ncnc21,303.11195,[M+H]+,60.0,test,Cn1ccc2c(N3CC(Cn4cc(Cl)cn4)C3)ncnc21 +509696,Cn1ccc2c(N3CC(Cn4cc(Cl)cn4)C3)ncnc21,303.11195,[M+H]+,20.0,test,Cn1ccc2c(N3CC(Cn4cc(Cl)cn4)C3)ncnc21 +509697,Cn1ccc2c(N3CC(Cn4cc(Cl)cn4)C3)ncnc21,303.11195,[M+H]+,60.0,test,Cn1ccc2c(N3CC(Cn4cc(Cl)cn4)C3)ncnc21 +509698,Cn1ccc2c(N3CC(Cn4cc(Cl)cn4)C3)ncnc21,303.11195,[M+H]+,45.0,test,Cn1ccc2c(N3CC(Cn4cc(Cl)cn4)C3)ncnc21 +509699,Cn1ccc2c(N3CC(Cn4cc(Cl)cn4)C3)ncnc21,303.11195,[M+H]+,20.0,test,Cn1ccc2c(N3CC(Cn4cc(Cl)cn4)C3)ncnc21 +509700,CC(=O)N1CCC(C(=O)c2ccc(F)cc2F)CC1,268.11436,[M+H]+,20.0,test,CC(=O)N1CCC(C(=O)c2ccc(F)cc2F)CC1 +509701,CC(=O)N1CCC(C(=O)c2ccc(F)cc2F)CC1,268.11436,[M+H]+,20.0,test,CC(=O)N1CCC(C(=O)c2ccc(F)cc2F)CC1 +509702,CC(=O)N1CCC(C(=O)c2ccc(F)cc2F)CC1,268.11436,[M+H]+,60.0,test,CC(=O)N1CCC(C(=O)c2ccc(F)cc2F)CC1 +509703,CC(=O)N1CCC(C(=O)c2ccc(F)cc2F)CC1,268.11436,[M+H]+,30.0,test,CC(=O)N1CCC(C(=O)c2ccc(F)cc2F)CC1 +509704,CC(=O)N1CCC(C(=O)c2ccc(F)cc2F)CC1,268.11436,[M+H]+,20.0,test,CC(=O)N1CCC(C(=O)c2ccc(F)cc2F)CC1 +509705,CC(=O)N1CCC(C(=O)c2ccc(F)cc2F)CC1,268.11436,[M+H]+,20.0,test,CC(=O)N1CCC(C(=O)c2ccc(F)cc2F)CC1 +509706,CC(=O)N1CCC(C(=O)c2ccc(F)cc2F)CC1,268.11436,[M+H]+,30.0,test,CC(=O)N1CCC(C(=O)c2ccc(F)cc2F)CC1 +509707,CC(=O)N1CCC(C(=O)c2ccc(F)cc2F)CC1,268.11436,[M+H]+,60.0,test,CC(=O)N1CCC(C(=O)c2ccc(F)cc2F)CC1 +509708,CC1(C)C(C(F)(F)F)CCN1C(=O)c1cc(C(=O)O)ncc1,315.0962,[M-H]-,20.0,test,CC1(C)C(C(F)(F)F)CCN1C(=O)c1ccnc(C(=O)O)c1 +509709,CC1(C)C(C(F)(F)F)CCN1C(=O)c1cc(C(=O)O)ncc1,315.0962,[M-H]-,20.0,test,CC1(C)C(C(F)(F)F)CCN1C(=O)c1ccnc(C(=O)O)c1 +509710,CC1(C)C(C(F)(F)F)CCN1C(=O)c1cc(C(=O)O)ncc1,315.0962,[M-H]-,60.0,test,CC1(C)C(C(F)(F)F)CCN1C(=O)c1ccnc(C(=O)O)c1 +509711,CC1(C)C(C(F)(F)F)CCN1C(=O)c1cc(C(=O)O)ncc1,315.0962,[M-H]-,30.0,test,CC1(C)C(C(F)(F)F)CCN1C(=O)c1ccnc(C(=O)O)c1 +509712,CC1(C)C(C(F)(F)F)CCN1C(=O)c1cc(C(=O)O)ncc1,315.0962,[M-H]-,20.0,test,CC1(C)C(C(F)(F)F)CCN1C(=O)c1ccnc(C(=O)O)c1 +509713,CC1(C)C(C(F)(F)F)CCN1C(=O)c1cc(C(=O)O)ncc1,315.0962,[M-H]-,60.0,test,CC1(C)C(C(F)(F)F)CCN1C(=O)c1ccnc(C(=O)O)c1 +509714,CC1(C)C(C(F)(F)F)CCN1C(=O)c1cc(C(=O)O)ncc1,315.0962,[M-H]-,30.0,test,CC1(C)C(C(F)(F)F)CCN1C(=O)c1ccnc(C(=O)O)c1 +509715,CC1(C)C(C(F)(F)F)CCN1C(=O)c1cc(C(=O)O)ncc1,315.0962,[M-H]-,20.0,test,CC1(C)C(C(F)(F)F)CCN1C(=O)c1ccnc(C(=O)O)c1 +509716,CC1(C)C(C(F)(F)F)CCN1C(=O)c1cc(C(=O)O)ncc1,361.10168,[M+FA]-,20.0,test,CC1(C)C(C(F)(F)F)CCN1C(=O)c1ccnc(C(=O)O)c1 +509717,CC1(C)C(C(F)(F)F)CCN1C(=O)c1cc(C(=O)O)ncc1,361.10168,[M+FA]-,20.0,test,CC1(C)C(C(F)(F)F)CCN1C(=O)c1ccnc(C(=O)O)c1 +509718,CC1(C)C(C(F)(F)F)CCN1C(=O)c1cc(C(=O)O)ncc1,361.10168,[M+FA]-,60.0,test,CC1(C)C(C(F)(F)F)CCN1C(=O)c1ccnc(C(=O)O)c1 +509719,CC1(C)C(C(F)(F)F)CCN1C(=O)c1cc(C(=O)O)ncc1,361.10168,[M+FA]-,15.0,test,CC1(C)C(C(F)(F)F)CCN1C(=O)c1ccnc(C(=O)O)c1 +509720,CC1(C)C(C(F)(F)F)CCN1C(=O)c1cc(C(=O)O)ncc1,361.10168,[M+FA]-,20.0,test,CC1(C)C(C(F)(F)F)CCN1C(=O)c1ccnc(C(=O)O)c1 +509721,Cc1c(NC(=O)N2CCC(C(=O)O)C2)cc(C(F)(F)F)cc1,315.0962,[M-H]-,20.0,test,Cc1ccc(C(F)(F)F)cc1NC(=O)N1CCC(C(=O)O)C1 +509722,Cc1c(NC(=O)N2CCC(C(=O)O)C2)cc(C(F)(F)F)cc1,315.0962,[M-H]-,20.0,test,Cc1ccc(C(F)(F)F)cc1NC(=O)N1CCC(C(=O)O)C1 +509723,Cc1c(NC(=O)N2CCC(C(=O)O)C2)cc(C(F)(F)F)cc1,315.0962,[M-H]-,60.0,test,Cc1ccc(C(F)(F)F)cc1NC(=O)N1CCC(C(=O)O)C1 +509724,Cc1c(NC(=O)N2CCC(C(=O)O)C2)cc(C(F)(F)F)cc1,315.0962,[M-H]-,15.0,test,Cc1ccc(C(F)(F)F)cc1NC(=O)N1CCC(C(=O)O)C1 +509725,Cc1c(NC(=O)N2CCC(C(=O)O)C2)cc(C(F)(F)F)cc1,315.0962,[M-H]-,20.0,test,Cc1ccc(C(F)(F)F)cc1NC(=O)N1CCC(C(=O)O)C1 +509726,Cc1c(NC(=O)N2CCC(C(=O)O)C2)cc(C(F)(F)F)cc1,317.11075,[M+H]+,20.0,test,Cc1ccc(C(F)(F)F)cc1NC(=O)N1CCC(C(=O)O)C1 +509727,Cc1c(NC(=O)N2CCC(C(=O)O)C2)cc(C(F)(F)F)cc1,317.11075,[M+H]+,20.0,test,Cc1ccc(C(F)(F)F)cc1NC(=O)N1CCC(C(=O)O)C1 +509728,Cc1c(NC(=O)N2CCC(C(=O)O)C2)cc(C(F)(F)F)cc1,317.11075,[M+H]+,60.0,test,Cc1ccc(C(F)(F)F)cc1NC(=O)N1CCC(C(=O)O)C1 +509729,Cc1c(NC(=O)N2CCC(C(=O)O)C2)cc(C(F)(F)F)cc1,317.11075,[M+H]+,15.0,test,Cc1ccc(C(F)(F)F)cc1NC(=O)N1CCC(C(=O)O)C1 +509730,Cc1c(NC(=O)N2CCC(C(=O)O)C2)cc(C(F)(F)F)cc1,317.11075,[M+H]+,20.0,test,Cc1ccc(C(F)(F)F)cc1NC(=O)N1CCC(C(=O)O)C1 +509731,CC1(C)C(C(F)(F)F)CCN1C(=O)c1cc(C(=O)O)ncc1,317.11075,[M+H]+,20.0,test,CC1(C)C(C(F)(F)F)CCN1C(=O)c1ccnc(C(=O)O)c1 +509732,CC1(C)C(C(F)(F)F)CCN1C(=O)c1cc(C(=O)O)ncc1,317.11075,[M+H]+,20.0,test,CC1(C)C(C(F)(F)F)CCN1C(=O)c1ccnc(C(=O)O)c1 +509733,CC1(C)C(C(F)(F)F)CCN1C(=O)c1cc(C(=O)O)ncc1,317.11075,[M+H]+,60.0,test,CC1(C)C(C(F)(F)F)CCN1C(=O)c1ccnc(C(=O)O)c1 +509734,CC1(C)C(C(F)(F)F)CCN1C(=O)c1cc(C(=O)O)ncc1,317.11075,[M+H]+,30.0,test,CC1(C)C(C(F)(F)F)CCN1C(=O)c1ccnc(C(=O)O)c1 +509735,CC1(C)C(C(F)(F)F)CCN1C(=O)c1cc(C(=O)O)ncc1,317.11075,[M+H]+,20.0,test,CC1(C)C(C(F)(F)F)CCN1C(=O)c1ccnc(C(=O)O)c1 +509736,CC1(C)C(C(F)(F)F)CCN1C(=O)c1cc(C(=O)O)ncc1,317.11075,[M+H]+,60.0,test,CC1(C)C(C(F)(F)F)CCN1C(=O)c1ccnc(C(=O)O)c1 +509737,CC1(C)C(C(F)(F)F)CCN1C(=O)c1cc(C(=O)O)ncc1,317.11075,[M+H]+,30.0,test,CC1(C)C(C(F)(F)F)CCN1C(=O)c1ccnc(C(=O)O)c1 +509738,CC1(C)C(C(F)(F)F)CCN1C(=O)c1cc(C(=O)O)ncc1,317.11075,[M+H]+,20.0,test,CC1(C)C(C(F)(F)F)CCN1C(=O)c1ccnc(C(=O)O)c1 +509739,O=C(O)CC1C(=O)NCCN1Cc1ccccc1C(F)(F)F,315.0962,[M-H]-,20.0,test,O=C(O)CC1C(=O)NCCN1Cc1ccccc1C(F)(F)F +509740,O=C(O)CC1C(=O)NCCN1Cc1ccccc1C(F)(F)F,315.0962,[M-H]-,20.0,test,O=C(O)CC1C(=O)NCCN1Cc1ccccc1C(F)(F)F +509741,O=C(O)CC1C(=O)NCCN1Cc1ccccc1C(F)(F)F,315.0962,[M-H]-,60.0,test,O=C(O)CC1C(=O)NCCN1Cc1ccccc1C(F)(F)F +509742,O=C(O)CC1C(=O)NCCN1Cc1ccccc1C(F)(F)F,315.0962,[M-H]-,30.0,test,O=C(O)CC1C(=O)NCCN1Cc1ccccc1C(F)(F)F +509743,O=C(O)CC1C(=O)NCCN1Cc1ccccc1C(F)(F)F,315.0962,[M-H]-,20.0,test,O=C(O)CC1C(=O)NCCN1Cc1ccccc1C(F)(F)F +509744,O=C(O)CC1C(=O)NCCN1Cc1ccccc1C(F)(F)F,315.0962,[M-H]-,20.0,test,O=C(O)CC1C(=O)NCCN1Cc1ccccc1C(F)(F)F +509745,O=C(O)CC1C(=O)NCCN1Cc1ccccc1C(F)(F)F,315.0962,[M-H]-,30.0,test,O=C(O)CC1C(=O)NCCN1Cc1ccccc1C(F)(F)F +509746,O=C(O)CC1C(=O)NCCN1Cc1ccccc1C(F)(F)F,315.0962,[M-H]-,60.0,test,O=C(O)CC1C(=O)NCCN1Cc1ccccc1C(F)(F)F +509747,O=C(O)CC1C(=O)NCCN1Cc1cccc(C(F)(F)F)c1,315.0962,[M-H]-,20.0,test,O=C(O)CC1C(=O)NCCN1Cc1cccc(C(F)(F)F)c1 +509748,O=C(O)CC1C(=O)NCCN1Cc1cccc(C(F)(F)F)c1,315.0962,[M-H]-,20.0,test,O=C(O)CC1C(=O)NCCN1Cc1cccc(C(F)(F)F)c1 +509749,O=C(O)CC1C(=O)NCCN1Cc1cccc(C(F)(F)F)c1,315.0962,[M-H]-,60.0,test,O=C(O)CC1C(=O)NCCN1Cc1cccc(C(F)(F)F)c1 +509750,O=C(O)CC1C(=O)NCCN1Cc1cccc(C(F)(F)F)c1,315.0962,[M-H]-,30.0,test,O=C(O)CC1C(=O)NCCN1Cc1cccc(C(F)(F)F)c1 +509751,O=C(O)CC1C(=O)NCCN1Cc1cccc(C(F)(F)F)c1,315.0962,[M-H]-,20.0,test,O=C(O)CC1C(=O)NCCN1Cc1cccc(C(F)(F)F)c1 +509752,O=C(O)CC1C(=O)NCCN1Cc1cccc(C(F)(F)F)c1,315.0962,[M-H]-,30.0,test,O=C(O)CC1C(=O)NCCN1Cc1cccc(C(F)(F)F)c1 +509753,O=C(O)CC1C(=O)NCCN1Cc1cccc(C(F)(F)F)c1,315.0962,[M-H]-,20.0,test,O=C(O)CC1C(=O)NCCN1Cc1cccc(C(F)(F)F)c1 +509754,O=C(O)CC1C(=O)NCCN1Cc1cccc(C(F)(F)F)c1,315.0962,[M-H]-,60.0,test,O=C(O)CC1C(=O)NCCN1Cc1cccc(C(F)(F)F)c1 +509755,O=C(O)CC1C(=O)NCCN1Cc1ccccc1C(F)(F)F,317.11075,[M+H]+,20.0,test,O=C(O)CC1C(=O)NCCN1Cc1ccccc1C(F)(F)F +509756,O=C(O)CC1C(=O)NCCN1Cc1ccccc1C(F)(F)F,317.11075,[M+H]+,20.0,test,O=C(O)CC1C(=O)NCCN1Cc1ccccc1C(F)(F)F +509757,O=C(O)CC1C(=O)NCCN1Cc1ccccc1C(F)(F)F,317.11075,[M+H]+,60.0,test,O=C(O)CC1C(=O)NCCN1Cc1ccccc1C(F)(F)F +509758,O=C(O)CC1C(=O)NCCN1Cc1ccccc1C(F)(F)F,317.11075,[M+H]+,30.0,test,O=C(O)CC1C(=O)NCCN1Cc1ccccc1C(F)(F)F +509759,O=C(O)CC1C(=O)NCCN1Cc1ccccc1C(F)(F)F,317.11075,[M+H]+,20.0,test,O=C(O)CC1C(=O)NCCN1Cc1ccccc1C(F)(F)F +509760,O=C(O)CC1C(=O)NCCN1Cc1ccccc1C(F)(F)F,317.11075,[M+H]+,60.0,test,O=C(O)CC1C(=O)NCCN1Cc1ccccc1C(F)(F)F +509761,O=C(O)CC1C(=O)NCCN1Cc1ccccc1C(F)(F)F,317.11075,[M+H]+,20.0,test,O=C(O)CC1C(=O)NCCN1Cc1ccccc1C(F)(F)F +509762,O=C(O)CC1C(=O)NCCN1Cc1ccccc1C(F)(F)F,317.11075,[M+H]+,30.0,test,O=C(O)CC1C(=O)NCCN1Cc1ccccc1C(F)(F)F +509763,O=C(O)CC1C(=O)NCCN1Cc1cccc(C(F)(F)F)c1,317.11075,[M+H]+,20.0,test,O=C(O)CC1C(=O)NCCN1Cc1cccc(C(F)(F)F)c1 +509764,O=C(O)CC1C(=O)NCCN1Cc1cccc(C(F)(F)F)c1,317.11075,[M+H]+,20.0,test,O=C(O)CC1C(=O)NCCN1Cc1cccc(C(F)(F)F)c1 +509765,O=C(O)CC1C(=O)NCCN1Cc1cccc(C(F)(F)F)c1,317.11075,[M+H]+,30.0,test,O=C(O)CC1C(=O)NCCN1Cc1cccc(C(F)(F)F)c1 +509766,O=C(O)CC1C(=O)NCCN1Cc1cccc(C(F)(F)F)c1,317.11075,[M+H]+,60.0,test,O=C(O)CC1C(=O)NCCN1Cc1cccc(C(F)(F)F)c1 +509767,O=C(O)CC1C(=O)NCCN1Cc1cccc(C(F)(F)F)c1,317.11075,[M+H]+,20.0,test,O=C(O)CC1C(=O)NCCN1Cc1cccc(C(F)(F)F)c1 +509768,O=C(O)CC1C(=O)NCCN1Cc1cccc(C(F)(F)F)c1,317.11075,[M+H]+,45.0,test,O=C(O)CC1C(=O)NCCN1Cc1cccc(C(F)(F)F)c1 +509769,O=C(O)CC1C(=O)NCCN1Cc1cccc(C(F)(F)F)c1,317.11075,[M+H]+,60.0,test,O=C(O)CC1C(=O)NCCN1Cc1cccc(C(F)(F)F)c1 +509770,O=C(O)CC1C(=O)NCCN1Cc1cccc(C(F)(F)F)c1,317.11075,[M+H]+,20.0,test,O=C(O)CC1C(=O)NCCN1Cc1cccc(C(F)(F)F)c1 +509771,O=C(O)CC1C(=O)NCCN1Cc1cccc(C(F)(F)F)c1,317.11075,[M+H]+,30.0,test,O=C(O)CC1C(=O)NCCN1Cc1cccc(C(F)(F)F)c1 +509772,Cn1cnnc1S(=O)(=O)C1CN(C(=O)Cc2ccc(F)cc2)C1,383.08309,[M+FA]-,20.0,test,Cn1cnnc1S(=O)(=O)C1CN(C(=O)Cc2ccc(F)cc2)C1 +509773,Cn1cnnc1S(=O)(=O)C1CN(C(=O)Cc2ccc(F)cc2)C1,383.08309,[M+FA]-,20.0,test,Cn1cnnc1S(=O)(=O)C1CN(C(=O)Cc2ccc(F)cc2)C1 +509774,Cn1cnnc1S(=O)(=O)C1CN(C(=O)Cc2ccc(F)cc2)C1,383.08309,[M+FA]-,60.0,test,Cn1cnnc1S(=O)(=O)C1CN(C(=O)Cc2ccc(F)cc2)C1 +509775,Cn1cnnc1S(=O)(=O)C1CN(C(=O)Cc2ccc(F)cc2)C1,383.08309,[M+FA]-,15.0,test,Cn1cnnc1S(=O)(=O)C1CN(C(=O)Cc2ccc(F)cc2)C1 +509776,Cn1cnnc1S(=O)(=O)C1CN(C(=O)Cc2ccc(F)cc2)C1,383.08309,[M+FA]-,20.0,test,Cn1cnnc1S(=O)(=O)C1CN(C(=O)Cc2ccc(F)cc2)C1 +509777,Cn1cnnc1S(=O)(=O)C1CN(C(=O)Cc2ccc(F)cc2)C1,339.09217,[M+H]+,20.0,test,Cn1cnnc1S(=O)(=O)C1CN(C(=O)Cc2ccc(F)cc2)C1 +509778,Cn1cnnc1S(=O)(=O)C1CN(C(=O)Cc2ccc(F)cc2)C1,339.09217,[M+H]+,20.0,test,Cn1cnnc1S(=O)(=O)C1CN(C(=O)Cc2ccc(F)cc2)C1 +509779,Cn1cnnc1S(=O)(=O)C1CN(C(=O)Cc2ccc(F)cc2)C1,339.09217,[M+H]+,60.0,test,Cn1cnnc1S(=O)(=O)C1CN(C(=O)Cc2ccc(F)cc2)C1 +509780,Cn1cnnc1S(=O)(=O)C1CN(C(=O)Cc2ccc(F)cc2)C1,339.09217,[M+H]+,30.0,test,Cn1cnnc1S(=O)(=O)C1CN(C(=O)Cc2ccc(F)cc2)C1 +509781,Cn1cnnc1S(=O)(=O)C1CN(C(=O)Cc2ccc(F)cc2)C1,339.09217,[M+H]+,20.0,test,Cn1cnnc1S(=O)(=O)C1CN(C(=O)Cc2ccc(F)cc2)C1 +509782,CCOCCn1cc(-c2nc3ccccc3nc2)nn1,270.13494,[M+H]+,20.0,test,CCOCCn1cc(-c2cnc3ccccc3n2)nn1 +509783,CCOCCn1cc(-c2nc3ccccc3nc2)nn1,270.13494,[M+H]+,20.0,test,CCOCCn1cc(-c2cnc3ccccc3n2)nn1 +509784,CCOCCn1cc(-c2nc3ccccc3nc2)nn1,270.13494,[M+H]+,60.0,test,CCOCCn1cc(-c2cnc3ccccc3n2)nn1 +509785,CCOCCn1cc(-c2nc3ccccc3nc2)nn1,270.13494,[M+H]+,30.0,test,CCOCCn1cc(-c2cnc3ccccc3n2)nn1 +509786,CCOCCn1cc(-c2nc3ccccc3nc2)nn1,270.13494,[M+H]+,20.0,test,CCOCCn1cc(-c2cnc3ccccc3n2)nn1 +509787,CCOCCn1cc(-c2nc3ccccc3nc2)nn1,270.13494,[M+H]+,60.0,test,CCOCCn1cc(-c2cnc3ccccc3n2)nn1 +509788,CCOCCn1cc(-c2nc3ccccc3nc2)nn1,270.13494,[M+H]+,30.0,test,CCOCCn1cc(-c2cnc3ccccc3n2)nn1 +509789,CCOCCn1cc(-c2nc3ccccc3nc2)nn1,270.13494,[M+H]+,20.0,test,CCOCCn1cc(-c2cnc3ccccc3n2)nn1 +509790,Cc1nc(NC(=O)C(C)(C)C#N)nn1-c1ccccc1,270.13494,[M+H]+,20.0,test,Cc1nc(NC(=O)C(C)(C)C#N)nn1-c1ccccc1 +509791,Cc1nc(NC(=O)C(C)(C)C#N)nn1-c1ccccc1,270.13494,[M+H]+,20.0,test,Cc1nc(NC(=O)C(C)(C)C#N)nn1-c1ccccc1 +509792,Cc1nc(NC(=O)C(C)(C)C#N)nn1-c1ccccc1,270.13494,[M+H]+,60.0,test,Cc1nc(NC(=O)C(C)(C)C#N)nn1-c1ccccc1 +509793,Cc1nc(NC(=O)C(C)(C)C#N)nn1-c1ccccc1,270.13494,[M+H]+,20.0,test,Cc1nc(NC(=O)C(C)(C)C#N)nn1-c1ccccc1 +509794,Cc1nc(NC(=O)C(C)(C)C#N)nn1-c1ccccc1,270.13494,[M+H]+,45.0,test,Cc1nc(NC(=O)C(C)(C)C#N)nn1-c1ccccc1 +509795,Cc1nc(NC(=O)C(C)(C)C#N)nn1-c1ccccc1,270.13494,[M+H]+,60.0,test,Cc1nc(NC(=O)C(C)(C)C#N)nn1-c1ccccc1 +509796,Cc1nc(NC(=O)C(C)(C)C#N)nn1-c1ccccc1,270.13494,[M+H]+,20.0,test,Cc1nc(NC(=O)C(C)(C)C#N)nn1-c1ccccc1 +509797,Cc1nc(NC(=O)C(C)(C)C#N)nn1-c1ccccc1,270.13494,[M+H]+,45.0,test,Cc1nc(NC(=O)C(C)(C)C#N)nn1-c1ccccc1 +509798,COCCNC(=O)c1c2c(=O)[nH]c3c(ccc(C)c3)n2nn1,300.11021,[M-H]-,20.0,test,COCCNC(=O)c1nnn2c1c(=O)[nH]c1cc(C)ccc12 +509799,COCCNC(=O)c1c2c(=O)[nH]c3c(ccc(C)c3)n2nn1,300.11021,[M-H]-,20.0,test,COCCNC(=O)c1nnn2c1c(=O)[nH]c1cc(C)ccc12 +509800,COCCNC(=O)c1c2c(=O)[nH]c3c(ccc(C)c3)n2nn1,300.11021,[M-H]-,60.0,test,COCCNC(=O)c1nnn2c1c(=O)[nH]c1cc(C)ccc12 +509801,COCCNC(=O)c1c2c(=O)[nH]c3c(ccc(C)c3)n2nn1,300.11021,[M-H]-,30.0,test,COCCNC(=O)c1nnn2c1c(=O)[nH]c1cc(C)ccc12 +509802,COCCNC(=O)c1c2c(=O)[nH]c3c(ccc(C)c3)n2nn1,300.11021,[M-H]-,20.0,test,COCCNC(=O)c1nnn2c1c(=O)[nH]c1cc(C)ccc12 +509803,COCCNC(=O)c1c2c(=O)[nH]c3c(ccc(C)c3)n2nn1,300.11021,[M-H]-,60.0,test,COCCNC(=O)c1nnn2c1c(=O)[nH]c1cc(C)ccc12 +509804,COCCNC(=O)c1c2c(=O)[nH]c3c(ccc(C)c3)n2nn1,300.11021,[M-H]-,30.0,test,COCCNC(=O)c1nnn2c1c(=O)[nH]c1cc(C)ccc12 +509805,COCCNC(=O)c1c2c(=O)[nH]c3c(ccc(C)c3)n2nn1,300.11021,[M-H]-,20.0,test,COCCNC(=O)c1nnn2c1c(=O)[nH]c1cc(C)ccc12 +509806,COCCNC(=O)c1c2c(=O)[nH]c3c(ccc(C)c3)n2nn1,302.12476,[M+H]+,20.0,test,COCCNC(=O)c1nnn2c1c(=O)[nH]c1cc(C)ccc12 +509807,COCCNC(=O)c1c2c(=O)[nH]c3c(ccc(C)c3)n2nn1,302.12476,[M+H]+,20.0,test,COCCNC(=O)c1nnn2c1c(=O)[nH]c1cc(C)ccc12 +509808,COCCNC(=O)c1c2c(=O)[nH]c3c(ccc(C)c3)n2nn1,302.12476,[M+H]+,60.0,test,COCCNC(=O)c1nnn2c1c(=O)[nH]c1cc(C)ccc12 +509809,COCCNC(=O)c1c2c(=O)[nH]c3c(ccc(C)c3)n2nn1,302.12476,[M+H]+,30.0,test,COCCNC(=O)c1nnn2c1c(=O)[nH]c1cc(C)ccc12 +509810,COCCNC(=O)c1c2c(=O)[nH]c3c(ccc(C)c3)n2nn1,302.12476,[M+H]+,20.0,test,COCCNC(=O)c1nnn2c1c(=O)[nH]c1cc(C)ccc12 +509811,COCCNC(=O)c1c2c(=O)[nH]c3c(ccc(C)c3)n2nn1,302.12476,[M+H]+,60.0,test,COCCNC(=O)c1nnn2c1c(=O)[nH]c1cc(C)ccc12 +509812,COCCNC(=O)c1c2c(=O)[nH]c3c(ccc(C)c3)n2nn1,302.12476,[M+H]+,30.0,test,COCCNC(=O)c1nnn2c1c(=O)[nH]c1cc(C)ccc12 +509813,COCCNC(=O)c1c2c(=O)[nH]c3c(ccc(C)c3)n2nn1,302.12476,[M+H]+,20.0,test,COCCNC(=O)c1nnn2c1c(=O)[nH]c1cc(C)ccc12 +509814,COCCNC(=O)c1c2c(=O)[nH]c3c(ccc(C)c3)n2nn1,324.10671,[M+Na]+,30.0,test,COCCNC(=O)c1nnn2c1c(=O)[nH]c1cc(C)ccc12 +509815,COCCNC(=O)c1c2c(=O)[nH]c3c(ccc(C)c3)n2nn1,324.10671,[M+Na]+,30.0,test,COCCNC(=O)c1nnn2c1c(=O)[nH]c1cc(C)ccc12 +509816,COCCNC(=O)c1c2c(=O)[nH]c3c(ccc(C)c3)n2nn1,324.10671,[M+Na]+,60.0,test,COCCNC(=O)c1nnn2c1c(=O)[nH]c1cc(C)ccc12 +509817,COCCNC(=O)c1c2c(=O)[nH]c3c(ccc(C)c3)n2nn1,324.10671,[M+Na]+,20.0,test,COCCNC(=O)c1nnn2c1c(=O)[nH]c1cc(C)ccc12 +509818,COCCNC(=O)c1c2c(=O)[nH]c3c(ccc(C)c3)n2nn1,324.10671,[M+Na]+,30.0,test,COCCNC(=O)c1nnn2c1c(=O)[nH]c1cc(C)ccc12 +509819,COc1nnc(OC2CCN(C(=O)c3nccnc3)C2)cc1,302.12476,[M+H]+,20.0,test,COc1ccc(OC2CCN(C(=O)c3cnccn3)C2)nn1 +509820,COc1nnc(OC2CCN(C(=O)c3nccnc3)C2)cc1,302.12476,[M+H]+,20.0,test,COc1ccc(OC2CCN(C(=O)c3cnccn3)C2)nn1 +509821,COc1nnc(OC2CCN(C(=O)c3nccnc3)C2)cc1,302.12476,[M+H]+,60.0,test,COc1ccc(OC2CCN(C(=O)c3cnccn3)C2)nn1 +509822,COc1nnc(OC2CCN(C(=O)c3nccnc3)C2)cc1,302.12476,[M+H]+,15.0,test,COc1ccc(OC2CCN(C(=O)c3cnccn3)C2)nn1 +509823,COc1nnc(OC2CCN(C(=O)c3nccnc3)C2)cc1,302.12476,[M+H]+,20.0,test,COc1ccc(OC2CCN(C(=O)c3cnccn3)C2)nn1 +509824,COc1nnc(OC2CCN(C(=O)c3nccnc3)C2)cc1,302.12476,[M+H]+,60.0,test,COc1ccc(OC2CCN(C(=O)c3cnccn3)C2)nn1 +509825,COc1nnc(OC2CCN(C(=O)c3nccnc3)C2)cc1,302.12476,[M+H]+,15.0,test,COc1ccc(OC2CCN(C(=O)c3cnccn3)C2)nn1 +509826,COc1nnc(OC2CCN(C(=O)c3nccnc3)C2)cc1,302.12476,[M+H]+,20.0,test,COc1ccc(OC2CCN(C(=O)c3cnccn3)C2)nn1 +509827,COCCNC(=O)c1nnn2c1c(=O)[nH]c1cc(C)ccc12,300.11021,[M-H]-,20.0,test,COCCNC(=O)c1nnn2c1c(=O)[nH]c1cc(C)ccc12 +509828,COCCNC(=O)c1nnn2c1c(=O)[nH]c1cc(C)ccc12,300.11021,[M-H]-,20.0,test,COCCNC(=O)c1nnn2c1c(=O)[nH]c1cc(C)ccc12 +509829,COCCNC(=O)c1nnn2c1c(=O)[nH]c1cc(C)ccc12,300.11021,[M-H]-,60.0,test,COCCNC(=O)c1nnn2c1c(=O)[nH]c1cc(C)ccc12 +509830,COCCNC(=O)c1nnn2c1c(=O)[nH]c1cc(C)ccc12,300.11021,[M-H]-,30.0,test,COCCNC(=O)c1nnn2c1c(=O)[nH]c1cc(C)ccc12 +509831,COCCNC(=O)c1nnn2c1c(=O)[nH]c1cc(C)ccc12,300.11021,[M-H]-,20.0,test,COCCNC(=O)c1nnn2c1c(=O)[nH]c1cc(C)ccc12 +509832,COCCNC(=O)c1nnn2c1c(=O)[nH]c1cc(C)ccc12,300.11021,[M-H]-,30.0,test,COCCNC(=O)c1nnn2c1c(=O)[nH]c1cc(C)ccc12 +509833,COCCNC(=O)c1nnn2c1c(=O)[nH]c1cc(C)ccc12,300.11021,[M-H]-,20.0,test,COCCNC(=O)c1nnn2c1c(=O)[nH]c1cc(C)ccc12 +509834,COCCNC(=O)c1nnn2c1c(=O)[nH]c1cc(C)ccc12,300.11021,[M-H]-,60.0,test,COCCNC(=O)c1nnn2c1c(=O)[nH]c1cc(C)ccc12 +509835,COC(=O)C1=C(C)Nc2nnnn2C1c1cccc(OC)c1,300.11021,[M-H]-,20.0,test,COC(=O)C1=C(C)Nc2nnnn2C1c1cccc(OC)c1 +509836,COC(=O)C1=C(C)Nc2nnnn2C1c1cccc(OC)c1,300.11021,[M-H]-,20.0,test,COC(=O)C1=C(C)Nc2nnnn2C1c1cccc(OC)c1 +509837,COC(=O)C1=C(C)Nc2nnnn2C1c1cccc(OC)c1,300.11021,[M-H]-,60.0,test,COC(=O)C1=C(C)Nc2nnnn2C1c1cccc(OC)c1 +509838,COC(=O)C1=C(C)Nc2nnnn2C1c1cccc(OC)c1,300.11021,[M-H]-,30.0,test,COC(=O)C1=C(C)Nc2nnnn2C1c1cccc(OC)c1 +509839,COC(=O)C1=C(C)Nc2nnnn2C1c1cccc(OC)c1,300.11021,[M-H]-,20.0,test,COC(=O)C1=C(C)Nc2nnnn2C1c1cccc(OC)c1 +509840,COC(=O)C1=C(C)Nc2nnnn2C1c1cccc(OC)c1,300.11021,[M-H]-,30.0,test,COC(=O)C1=C(C)Nc2nnnn2C1c1cccc(OC)c1 +509841,COC(=O)C1=C(C)Nc2nnnn2C1c1cccc(OC)c1,300.11021,[M-H]-,20.0,test,COC(=O)C1=C(C)Nc2nnnn2C1c1cccc(OC)c1 +509842,COC(=O)C1=C(C)Nc2nnnn2C1c1cccc(OC)c1,300.11021,[M-H]-,60.0,test,COC(=O)C1=C(C)Nc2nnnn2C1c1cccc(OC)c1 +509843,O=C(Cn1ncccc1=O)N1CCC(Oc2cnccn2)C1,302.12476,[M+H]+,20.0,test,O=C(Cn1ncccc1=O)N1CCC(Oc2cnccn2)C1 +509844,O=C(Cn1ncccc1=O)N1CCC(Oc2cnccn2)C1,302.12476,[M+H]+,20.0,test,O=C(Cn1ncccc1=O)N1CCC(Oc2cnccn2)C1 +509845,O=C(Cn1ncccc1=O)N1CCC(Oc2cnccn2)C1,302.12476,[M+H]+,60.0,test,O=C(Cn1ncccc1=O)N1CCC(Oc2cnccn2)C1 +509846,O=C(Cn1ncccc1=O)N1CCC(Oc2cnccn2)C1,302.12476,[M+H]+,15.0,test,O=C(Cn1ncccc1=O)N1CCC(Oc2cnccn2)C1 +509847,O=C(Cn1ncccc1=O)N1CCC(Oc2cnccn2)C1,302.12476,[M+H]+,20.0,test,O=C(Cn1ncccc1=O)N1CCC(Oc2cnccn2)C1 +509848,COCCNC(=O)c1nnn2c1c(=O)[nH]c1cc(C)ccc12,302.12476,[M+H]+,20.0,test,COCCNC(=O)c1nnn2c1c(=O)[nH]c1cc(C)ccc12 +509849,COCCNC(=O)c1nnn2c1c(=O)[nH]c1cc(C)ccc12,302.12476,[M+H]+,20.0,test,COCCNC(=O)c1nnn2c1c(=O)[nH]c1cc(C)ccc12 +509850,COCCNC(=O)c1nnn2c1c(=O)[nH]c1cc(C)ccc12,302.12476,[M+H]+,60.0,test,COCCNC(=O)c1nnn2c1c(=O)[nH]c1cc(C)ccc12 +509851,COCCNC(=O)c1nnn2c1c(=O)[nH]c1cc(C)ccc12,302.12476,[M+H]+,30.0,test,COCCNC(=O)c1nnn2c1c(=O)[nH]c1cc(C)ccc12 +509852,COCCNC(=O)c1nnn2c1c(=O)[nH]c1cc(C)ccc12,302.12476,[M+H]+,20.0,test,COCCNC(=O)c1nnn2c1c(=O)[nH]c1cc(C)ccc12 +509853,COc1ccc(OC2CCN(C(=O)c3cnccn3)C2)nn1,302.12476,[M+H]+,20.0,test,COc1ccc(OC2CCN(C(=O)c3cnccn3)C2)nn1 +509854,COc1ccc(OC2CCN(C(=O)c3cnccn3)C2)nn1,302.12476,[M+H]+,20.0,test,COc1ccc(OC2CCN(C(=O)c3cnccn3)C2)nn1 +509855,COc1ccc(OC2CCN(C(=O)c3cnccn3)C2)nn1,302.12476,[M+H]+,30.0,test,COc1ccc(OC2CCN(C(=O)c3cnccn3)C2)nn1 +509856,COc1ccc(OC2CCN(C(=O)c3cnccn3)C2)nn1,302.12476,[M+H]+,60.0,test,COc1ccc(OC2CCN(C(=O)c3cnccn3)C2)nn1 +509857,COc1ccc(OC2CCN(C(=O)c3cnccn3)C2)nn1,302.12476,[M+H]+,15.0,test,COc1ccc(OC2CCN(C(=O)c3cnccn3)C2)nn1 +509858,COc1ccc(OC2CCN(C(=O)c3cnccn3)C2)nn1,302.12476,[M+H]+,20.0,test,COc1ccc(OC2CCN(C(=O)c3cnccn3)C2)nn1 +509859,COc1ccc(OC2CCN(C(=O)c3cnccn3)C2)nn1,302.12476,[M+H]+,20.0,test,COc1ccc(OC2CCN(C(=O)c3cnccn3)C2)nn1 +509860,COc1ccc(OC2CCN(C(=O)c3cnccn3)C2)nn1,302.12476,[M+H]+,60.0,test,COc1ccc(OC2CCN(C(=O)c3cnccn3)C2)nn1 +509861,COC(=O)C1=C(C)Nc2nnnn2C1c1cccc(OC)c1,302.12476,[M+H]+,20.0,test,COC(=O)C1=C(C)Nc2nnnn2C1c1cccc(OC)c1 +509862,COC(=O)C1=C(C)Nc2nnnn2C1c1cccc(OC)c1,302.12476,[M+H]+,20.0,test,COC(=O)C1=C(C)Nc2nnnn2C1c1cccc(OC)c1 +509863,COC(=O)C1=C(C)Nc2nnnn2C1c1cccc(OC)c1,302.12476,[M+H]+,45.0,test,COC(=O)C1=C(C)Nc2nnnn2C1c1cccc(OC)c1 +509864,COC(=O)C1=C(C)Nc2nnnn2C1c1cccc(OC)c1,302.12476,[M+H]+,60.0,test,COC(=O)C1=C(C)Nc2nnnn2C1c1cccc(OC)c1 +509865,COC(=O)C1=C(C)Nc2nnnn2C1c1cccc(OC)c1,302.12476,[M+H]+,20.0,test,COC(=O)C1=C(C)Nc2nnnn2C1c1cccc(OC)c1 +509866,COC(=O)C1=C(C)Nc2nnnn2C1c1cccc(OC)c1,302.12476,[M+H]+,20.0,test,COC(=O)C1=C(C)Nc2nnnn2C1c1cccc(OC)c1 +509867,COC(=O)C1=C(C)Nc2nnnn2C1c1cccc(OC)c1,302.12476,[M+H]+,20.0,test,COC(=O)C1=C(C)Nc2nnnn2C1c1cccc(OC)c1 +509868,COC(=O)C1=C(C)Nc2nnnn2C1c1cccc(OC)c1,302.12476,[M+H]+,60.0,test,COC(=O)C1=C(C)Nc2nnnn2C1c1cccc(OC)c1 +509869,COC(=O)C1=C(C)Nc2nnnn2C1c1cccc(OC)c1,302.12476,[M+H]+,15.0,test,COC(=O)C1=C(C)Nc2nnnn2C1c1cccc(OC)c1 +509870,COC(=O)C1=C(C)Nc2nnnn2C1c1cccc(OC)c1,302.12476,[M+H]+,20.0,test,COC(=O)C1=C(C)Nc2nnnn2C1c1cccc(OC)c1 +509871,O=C1CCC(C(=O)O)N(C(=O)OCc2ccccc2)C1,276.08775,[M-H]-,20.0,test,O=C1CCC(C(=O)O)N(C(=O)OCc2ccccc2)C1 +509872,O=C1CCC(C(=O)O)N(C(=O)OCc2ccccc2)C1,276.08775,[M-H]-,20.0,test,O=C1CCC(C(=O)O)N(C(=O)OCc2ccccc2)C1 +509873,O=C1CCC(C(=O)O)N(C(=O)OCc2ccccc2)C1,276.08775,[M-H]-,60.0,test,O=C1CCC(C(=O)O)N(C(=O)OCc2ccccc2)C1 +509874,O=C1CCC(C(=O)O)N(C(=O)OCc2ccccc2)C1,276.08775,[M-H]-,15.0,test,O=C1CCC(C(=O)O)N(C(=O)OCc2ccccc2)C1 +509875,O=C1CCC(C(=O)O)N(C(=O)OCc2ccccc2)C1,276.08775,[M-H]-,20.0,test,O=C1CCC(C(=O)O)N(C(=O)OCc2ccccc2)C1 +509876,O=C1CCC(C(=O)O)N(C(=O)OCc2ccccc2)C1,276.08775,[M-H]-,20.0,test,O=C1CCC(C(=O)O)N(C(=O)OCc2ccccc2)C1 +509877,O=C1CCC(C(=O)O)N(C(=O)OCc2ccccc2)C1,276.08775,[M-H]-,15.0,test,O=C1CCC(C(=O)O)N(C(=O)OCc2ccccc2)C1 +509878,O=C1CCC(C(=O)O)N(C(=O)OCc2ccccc2)C1,276.08775,[M-H]-,60.0,test,O=C1CCC(C(=O)O)N(C(=O)OCc2ccccc2)C1 +509879,CS(=O)(=O)N1CCN(c2ccc3cc(Cl)ccc3n2)CC1,326.07245,[M+H]+,20.0,test,CS(=O)(=O)N1CCN(c2ccc3cc(Cl)ccc3n2)CC1 +509880,CS(=O)(=O)N1CCN(c2ccc3cc(Cl)ccc3n2)CC1,326.07245,[M+H]+,20.0,test,CS(=O)(=O)N1CCN(c2ccc3cc(Cl)ccc3n2)CC1 +509881,CS(=O)(=O)N1CCN(c2ccc3cc(Cl)ccc3n2)CC1,326.07245,[M+H]+,45.0,test,CS(=O)(=O)N1CCN(c2ccc3cc(Cl)ccc3n2)CC1 +509882,CS(=O)(=O)N1CCN(c2ccc3cc(Cl)ccc3n2)CC1,326.07245,[M+H]+,60.0,test,CS(=O)(=O)N1CCN(c2ccc3cc(Cl)ccc3n2)CC1 +509883,CS(=O)(=O)N1CCN(c2ccc3cc(Cl)ccc3n2)CC1,326.07245,[M+H]+,20.0,test,CS(=O)(=O)N1CCN(c2ccc3cc(Cl)ccc3n2)CC1 +509884,O=C(Nc1cc(Cl)ccc1)C1C2CCCCC21,248.08477,[M-H]-,20.0,test,O=C(Nc1cccc(Cl)c1)C1C2CCCCC21 +509885,O=C(Nc1cc(Cl)ccc1)C1C2CCCCC21,248.08477,[M-H]-,20.0,test,O=C(Nc1cccc(Cl)c1)C1C2CCCCC21 +509886,O=C(Nc1cc(Cl)ccc1)C1C2CCCCC21,248.08477,[M-H]-,20.0,test,O=C(Nc1cccc(Cl)c1)C1C2CCCCC21 +509887,O=C(Nc1cc(Cl)ccc1)C1C2CCCCC21,248.08477,[M-H]-,45.0,test,O=C(Nc1cccc(Cl)c1)C1C2CCCCC21 +509888,O=C(Nc1cc(Cl)ccc1)C1C2CCCCC21,294.09024,[M+FA]-,20.0,test,O=C(Nc1cccc(Cl)c1)C1C2CCCCC21 +509889,O=C(Nc1cc(Cl)ccc1)C1C2CCCCC21,294.09024,[M+FA]-,20.0,test,O=C(Nc1cccc(Cl)c1)C1C2CCCCC21 +509890,O=C(Nc1cc(Cl)ccc1)C1C2CCCCC21,294.09024,[M+FA]-,60.0,test,O=C(Nc1cccc(Cl)c1)C1C2CCCCC21 +509891,O=C(Nc1cc(Cl)ccc1)C1C2CCCCC21,294.09024,[M+FA]-,15.0,test,O=C(Nc1cccc(Cl)c1)C1C2CCCCC21 +509892,O=C(Nc1cc(Cl)ccc1)C1C2CCCCC21,294.09024,[M+FA]-,20.0,test,O=C(Nc1cccc(Cl)c1)C1C2CCCCC21 +509893,O=C(Nc1cc(Cl)ccc1)C1C2CCCCC21,250.09932,[M+H]+,20.0,test,O=C(Nc1cccc(Cl)c1)C1C2CCCCC21 +509894,O=C(Nc1cc(Cl)ccc1)C1C2CCCCC21,250.09932,[M+H]+,20.0,test,O=C(Nc1cccc(Cl)c1)C1C2CCCCC21 +509895,O=C(Nc1cc(Cl)ccc1)C1C2CCCCC21,250.09932,[M+H]+,60.0,test,O=C(Nc1cccc(Cl)c1)C1C2CCCCC21 +509896,O=C(Nc1cc(Cl)ccc1)C1C2CCCCC21,250.09932,[M+H]+,30.0,test,O=C(Nc1cccc(Cl)c1)C1C2CCCCC21 +509897,O=C(Nc1cc(Cl)ccc1)C1C2CCCCC21,250.09932,[M+H]+,20.0,test,O=C(Nc1cccc(Cl)c1)C1C2CCCCC21 +509898,O=C(NCCC(=O)N1CCOCC1)c1c(F)ccc(O)c1F,313.10054,[M-H]-,20.0,test,O=C(NCCC(=O)N1CCOCC1)c1c(F)ccc(O)c1F +509899,O=C(NCCC(=O)N1CCOCC1)c1c(F)ccc(O)c1F,313.10054,[M-H]-,20.0,test,O=C(NCCC(=O)N1CCOCC1)c1c(F)ccc(O)c1F +509900,O=C(NCCC(=O)N1CCOCC1)c1c(F)ccc(O)c1F,313.10054,[M-H]-,60.0,test,O=C(NCCC(=O)N1CCOCC1)c1c(F)ccc(O)c1F +509901,O=C(NCCC(=O)N1CCOCC1)c1c(F)ccc(O)c1F,313.10054,[M-H]-,20.0,test,O=C(NCCC(=O)N1CCOCC1)c1c(F)ccc(O)c1F +509902,O=C(NCCC(=O)N1CCOCC1)c1c(F)ccc(O)c1F,313.10054,[M-H]-,45.0,test,O=C(NCCC(=O)N1CCOCC1)c1c(F)ccc(O)c1F +509903,O=C(NCCC(=O)N1CCOCC1)c1c(F)ccc(O)c1F,315.11509,[M+H]+,20.0,test,O=C(NCCC(=O)N1CCOCC1)c1c(F)ccc(O)c1F +509904,O=C(NCCC(=O)N1CCOCC1)c1c(F)ccc(O)c1F,315.11509,[M+H]+,20.0,test,O=C(NCCC(=O)N1CCOCC1)c1c(F)ccc(O)c1F +509905,O=C(NCCC(=O)N1CCOCC1)c1c(F)ccc(O)c1F,315.11509,[M+H]+,60.0,test,O=C(NCCC(=O)N1CCOCC1)c1c(F)ccc(O)c1F +509906,O=C(NCCC(=O)N1CCOCC1)c1c(F)ccc(O)c1F,315.11509,[M+H]+,15.0,test,O=C(NCCC(=O)N1CCOCC1)c1c(F)ccc(O)c1F +509907,O=C(NCCC(=O)N1CCOCC1)c1c(F)ccc(O)c1F,315.11509,[M+H]+,20.0,test,O=C(NCCC(=O)N1CCOCC1)c1c(F)ccc(O)c1F +509908,O=C(CC(C(=O)O)N1CCOCC1)Nc1c(F)cc(F)cc1,313.10054,[M-H]-,20.0,test,O=C(CC(C(=O)O)N1CCOCC1)Nc1ccc(F)cc1F +509909,O=C(CC(C(=O)O)N1CCOCC1)Nc1c(F)cc(F)cc1,313.10054,[M-H]-,20.0,test,O=C(CC(C(=O)O)N1CCOCC1)Nc1ccc(F)cc1F +509910,O=C(CC(C(=O)O)N1CCOCC1)Nc1c(F)cc(F)cc1,313.10054,[M-H]-,60.0,test,O=C(CC(C(=O)O)N1CCOCC1)Nc1ccc(F)cc1F +509911,O=C(CC(C(=O)O)N1CCOCC1)Nc1c(F)cc(F)cc1,313.10054,[M-H]-,30.0,test,O=C(CC(C(=O)O)N1CCOCC1)Nc1ccc(F)cc1F +509912,O=C(CC(C(=O)O)N1CCOCC1)Nc1c(F)cc(F)cc1,313.10054,[M-H]-,20.0,test,O=C(CC(C(=O)O)N1CCOCC1)Nc1ccc(F)cc1F +509913,O=C(CC(C(=O)O)N1CCOCC1)Nc1c(F)cc(F)cc1,315.11509,[M+H]+,20.0,test,O=C(CC(C(=O)O)N1CCOCC1)Nc1ccc(F)cc1F +509914,O=C(CC(C(=O)O)N1CCOCC1)Nc1c(F)cc(F)cc1,315.11509,[M+H]+,20.0,test,O=C(CC(C(=O)O)N1CCOCC1)Nc1ccc(F)cc1F +509915,O=C(CC(C(=O)O)N1CCOCC1)Nc1c(F)cc(F)cc1,315.11509,[M+H]+,60.0,test,O=C(CC(C(=O)O)N1CCOCC1)Nc1ccc(F)cc1F +509916,O=C(CC(C(=O)O)N1CCOCC1)Nc1c(F)cc(F)cc1,315.11509,[M+H]+,30.0,test,O=C(CC(C(=O)O)N1CCOCC1)Nc1ccc(F)cc1F +509917,O=C(CC(C(=O)O)N1CCOCC1)Nc1c(F)cc(F)cc1,315.11509,[M+H]+,20.0,test,O=C(CC(C(=O)O)N1CCOCC1)Nc1ccc(F)cc1F +509918,O=C(CC(C(=O)O)N1CCOCC1)Nc1c(F)cc(F)cc1,315.11509,[M+H]+,30.0,test,O=C(CC(C(=O)O)N1CCOCC1)Nc1ccc(F)cc1F +509919,O=C(CC(C(=O)O)N1CCOCC1)Nc1c(F)cc(F)cc1,315.11509,[M+H]+,20.0,test,O=C(CC(C(=O)O)N1CCOCC1)Nc1ccc(F)cc1F +509920,O=C(CC(C(=O)O)N1CCOCC1)Nc1ccc(F)cc1F,313.10054,[M-H]-,20.0,test,O=C(CC(C(=O)O)N1CCOCC1)Nc1ccc(F)cc1F +509921,O=C(CC(C(=O)O)N1CCOCC1)Nc1ccc(F)cc1F,313.10054,[M-H]-,20.0,test,O=C(CC(C(=O)O)N1CCOCC1)Nc1ccc(F)cc1F +509922,O=C(CC(C(=O)O)N1CCOCC1)Nc1ccc(F)cc1F,313.10054,[M-H]-,60.0,test,O=C(CC(C(=O)O)N1CCOCC1)Nc1ccc(F)cc1F +509923,O=C(CC(C(=O)O)N1CCOCC1)Nc1ccc(F)cc1F,313.10054,[M-H]-,30.0,test,O=C(CC(C(=O)O)N1CCOCC1)Nc1ccc(F)cc1F +509924,O=C(CC(C(=O)O)N1CCOCC1)Nc1ccc(F)cc1F,313.10054,[M-H]-,20.0,test,O=C(CC(C(=O)O)N1CCOCC1)Nc1ccc(F)cc1F +509925,O=C(CC(C(=O)O)N1CCOCC1)Nc1ccc(F)cc1F,313.10054,[M-H]-,30.0,test,O=C(CC(C(=O)O)N1CCOCC1)Nc1ccc(F)cc1F +509926,O=C(CC(C(=O)O)N1CCOCC1)Nc1ccc(F)cc1F,313.10054,[M-H]-,20.0,test,O=C(CC(C(=O)O)N1CCOCC1)Nc1ccc(F)cc1F +509927,O=C(CC(C(=O)O)N1CCOCC1)Nc1ccc(F)cc1F,313.10054,[M-H]-,60.0,test,O=C(CC(C(=O)O)N1CCOCC1)Nc1ccc(F)cc1F +509928,O=C(CC(C(=O)O)N1CCOCC1)Nc1ccc(F)cc1F,315.11509,[M+H]+,20.0,test,O=C(CC(C(=O)O)N1CCOCC1)Nc1ccc(F)cc1F +509929,O=C(CC(C(=O)O)N1CCOCC1)Nc1ccc(F)cc1F,315.11509,[M+H]+,20.0,test,O=C(CC(C(=O)O)N1CCOCC1)Nc1ccc(F)cc1F +509930,O=C(CC(C(=O)O)N1CCOCC1)Nc1ccc(F)cc1F,315.11509,[M+H]+,60.0,test,O=C(CC(C(=O)O)N1CCOCC1)Nc1ccc(F)cc1F +509931,O=C(CC(C(=O)O)N1CCOCC1)Nc1ccc(F)cc1F,315.11509,[M+H]+,30.0,test,O=C(CC(C(=O)O)N1CCOCC1)Nc1ccc(F)cc1F +509932,O=C(CC(C(=O)O)N1CCOCC1)Nc1ccc(F)cc1F,315.11509,[M+H]+,20.0,test,O=C(CC(C(=O)O)N1CCOCC1)Nc1ccc(F)cc1F +509933,O=C(CC(C(=O)O)N1CCOCC1)Nc1ccc(F)cc1F,315.11509,[M+H]+,30.0,test,O=C(CC(C(=O)O)N1CCOCC1)Nc1ccc(F)cc1F +509934,O=C(CC(C(=O)O)N1CCOCC1)Nc1ccc(F)cc1F,315.11509,[M+H]+,20.0,test,O=C(CC(C(=O)O)N1CCOCC1)Nc1ccc(F)cc1F +509935,O=C(CC(C(=O)O)N1CCOCC1)Nc1ccc(F)cc1F,315.11509,[M+H]+,60.0,test,O=C(CC(C(=O)O)N1CCOCC1)Nc1ccc(F)cc1F +509936,Cn1cc(-c2ccc(CCNC(=O)CCC(F)(F)F)s2)cn1,376.09482,[M+FA]-,20.0,test,Cn1cc(-c2ccc(CCNC(=O)CCC(F)(F)F)s2)cn1 +509937,Cn1cc(-c2ccc(CCNC(=O)CCC(F)(F)F)s2)cn1,376.09482,[M+FA]-,60.0,test,Cn1cc(-c2ccc(CCNC(=O)CCC(F)(F)F)s2)cn1 +509938,Cn1cc(-c2ccc(CCNC(=O)CCC(F)(F)F)s2)cn1,376.09482,[M+FA]-,15.0,test,Cn1cc(-c2ccc(CCNC(=O)CCC(F)(F)F)s2)cn1 +509939,Cn1cc(-c2ccc(CCNC(=O)CCC(F)(F)F)s2)cn1,376.09482,[M+FA]-,20.0,test,Cn1cc(-c2ccc(CCNC(=O)CCC(F)(F)F)s2)cn1 +509940,Cn1cc(-c2ccc(CCNC(=O)CCC(F)(F)F)s2)cn1,332.10389,[M+H]+,20.0,test,Cn1cc(-c2ccc(CCNC(=O)CCC(F)(F)F)s2)cn1 +509941,Cn1cc(-c2ccc(CCNC(=O)CCC(F)(F)F)s2)cn1,332.10389,[M+H]+,20.0,test,Cn1cc(-c2ccc(CCNC(=O)CCC(F)(F)F)s2)cn1 +509942,Cn1cc(-c2ccc(CCNC(=O)CCC(F)(F)F)s2)cn1,332.10389,[M+H]+,45.0,test,Cn1cc(-c2ccc(CCNC(=O)CCC(F)(F)F)s2)cn1 +509943,Cn1cc(-c2ccc(CCNC(=O)CCC(F)(F)F)s2)cn1,332.10389,[M+H]+,60.0,test,Cn1cc(-c2ccc(CCNC(=O)CCC(F)(F)F)s2)cn1 +509944,Cn1cc(-c2ccc(CCNC(=O)CCC(F)(F)F)s2)cn1,332.10389,[M+H]+,20.0,test,Cn1cc(-c2ccc(CCNC(=O)CCC(F)(F)F)s2)cn1 +509945,Cn1cc(-c2ccc(CCNC(=O)CCC(F)(F)F)s2)cn1,332.10389,[M+H]+,60.0,test,Cn1cc(-c2ccc(CCNC(=O)CCC(F)(F)F)s2)cn1 +509946,Cn1cc(-c2ccc(CCNC(=O)CCC(F)(F)F)s2)cn1,332.10389,[M+H]+,45.0,test,Cn1cc(-c2ccc(CCNC(=O)CCC(F)(F)F)s2)cn1 +509947,Cn1cc(-c2ccc(CCNC(=O)CCC(F)(F)F)s2)cn1,332.10389,[M+H]+,20.0,test,Cn1cc(-c2ccc(CCNC(=O)CCC(F)(F)F)s2)cn1 +509948,O=C(NC1CCN(CC(F)(F)F)CC1)c1c2cnccn2nc1,372.1289,[M+FA]-,20.0,test,O=C(NC1CCN(CC(F)(F)F)CC1)c1cnn2ccncc12 +509949,O=C(NC1CCN(CC(F)(F)F)CC1)c1c2cnccn2nc1,372.1289,[M+FA]-,20.0,test,O=C(NC1CCN(CC(F)(F)F)CC1)c1cnn2ccncc12 +509950,O=C(NC1CCN(CC(F)(F)F)CC1)c1c2cnccn2nc1,372.1289,[M+FA]-,60.0,test,O=C(NC1CCN(CC(F)(F)F)CC1)c1cnn2ccncc12 +509951,O=C(NC1CCN(CC(F)(F)F)CC1)c1c2cnccn2nc1,372.1289,[M+FA]-,15.0,test,O=C(NC1CCN(CC(F)(F)F)CC1)c1cnn2ccncc12 +509952,O=C(NC1CCN(CC(F)(F)F)CC1)c1c2cnccn2nc1,372.1289,[M+FA]-,20.0,test,O=C(NC1CCN(CC(F)(F)F)CC1)c1cnn2ccncc12 +509953,O=C(NC1CCN(CC(F)(F)F)CC1)c1c2cnccn2nc1,328.13797,[M+H]+,30.0,test,O=C(NC1CCN(CC(F)(F)F)CC1)c1cnn2ccncc12 +509954,O=C(NC1CCN(CC(F)(F)F)CC1)c1c2cnccn2nc1,328.13797,[M+H]+,30.0,test,O=C(NC1CCN(CC(F)(F)F)CC1)c1cnn2ccncc12 +509955,O=C(NC1CCN(CC(F)(F)F)CC1)c1c2cnccn2nc1,328.13797,[M+H]+,20.0,test,O=C(NC1CCN(CC(F)(F)F)CC1)c1cnn2ccncc12 +509956,O=C(NC1CCN(CC(F)(F)F)CC1)c1c2cnccn2nc1,328.13797,[M+H]+,60.0,test,O=C(NC1CCN(CC(F)(F)F)CC1)c1cnn2ccncc12 +509957,O=C(NC1CCN(CC(F)(F)F)CC1)c1c2cnccn2nc1,328.13797,[M+H]+,30.0,test,O=C(NC1CCN(CC(F)(F)F)CC1)c1cnn2ccncc12 +509958,O=C(NC1CCN(CC(F)(F)F)CC1)c1c2cnccn2nc1,328.13797,[M+H]+,20.0,test,O=C(NC1CCN(CC(F)(F)F)CC1)c1cnn2ccncc12 +509959,O=C(NC1CCN(CC(F)(F)F)CC1)c1c2cnccn2nc1,328.13797,[M+H]+,60.0,test,O=C(NC1CCN(CC(F)(F)F)CC1)c1cnn2ccncc12 +509960,O=C(NC1CCN(CC(F)(F)F)CC1)c1c2cnccn2nc1,328.13797,[M+H]+,30.0,test,O=C(NC1CCN(CC(F)(F)F)CC1)c1cnn2ccncc12 +509961,Cn1cc(NC(=O)c2ccnn2C2CCCC2)c(C(F)(F)F)n1,328.13797,[M+H]+,20.0,test,Cn1cc(NC(=O)c2ccnn2C2CCCC2)c(C(F)(F)F)n1 +509962,Cn1cc(NC(=O)c2ccnn2C2CCCC2)c(C(F)(F)F)n1,328.13797,[M+H]+,20.0,test,Cn1cc(NC(=O)c2ccnn2C2CCCC2)c(C(F)(F)F)n1 +509963,Cn1cc(NC(=O)c2ccnn2C2CCCC2)c(C(F)(F)F)n1,328.13797,[M+H]+,60.0,test,Cn1cc(NC(=O)c2ccnn2C2CCCC2)c(C(F)(F)F)n1 +509964,Cn1cc(NC(=O)c2ccnn2C2CCCC2)c(C(F)(F)F)n1,328.13797,[M+H]+,15.0,test,Cn1cc(NC(=O)c2ccnn2C2CCCC2)c(C(F)(F)F)n1 +509965,Cn1cc(NC(=O)c2ccnn2C2CCCC2)c(C(F)(F)F)n1,328.13797,[M+H]+,20.0,test,Cn1cc(NC(=O)c2ccnn2C2CCCC2)c(C(F)(F)F)n1 +509966,Cc1cc(C(F)(F)F)nc(N2CCN(Cc3cocn3)CC2)n1,328.13797,[M+H]+,20.0,test,Cc1cc(C(F)(F)F)nc(N2CCN(Cc3cocn3)CC2)n1 +509967,Cc1cc(C(F)(F)F)nc(N2CCN(Cc3cocn3)CC2)n1,328.13797,[M+H]+,20.0,test,Cc1cc(C(F)(F)F)nc(N2CCN(Cc3cocn3)CC2)n1 +509968,Cc1cc(C(F)(F)F)nc(N2CCN(Cc3cocn3)CC2)n1,328.13797,[M+H]+,45.0,test,Cc1cc(C(F)(F)F)nc(N2CCN(Cc3cocn3)CC2)n1 +509969,Cc1cc(C(F)(F)F)nc(N2CCN(Cc3cocn3)CC2)n1,328.13797,[M+H]+,60.0,test,Cc1cc(C(F)(F)F)nc(N2CCN(Cc3cocn3)CC2)n1 +509970,Cc1cc(C(F)(F)F)nc(N2CCN(Cc3cocn3)CC2)n1,328.13797,[M+H]+,20.0,test,Cc1cc(C(F)(F)F)nc(N2CCN(Cc3cocn3)CC2)n1 +509971,Cc1cc(C(F)(F)F)nc(N2CCN(Cc3cocn3)CC2)n1,328.13797,[M+H]+,45.0,test,Cc1cc(C(F)(F)F)nc(N2CCN(Cc3cocn3)CC2)n1 +509972,Cc1cc(C(F)(F)F)nc(N2CCN(Cc3cocn3)CC2)n1,328.13797,[M+H]+,60.0,test,Cc1cc(C(F)(F)F)nc(N2CCN(Cc3cocn3)CC2)n1 +509973,Cc1cc(C(F)(F)F)nc(N2CCN(Cc3cocn3)CC2)n1,328.13797,[M+H]+,20.0,test,Cc1cc(C(F)(F)F)nc(N2CCN(Cc3cocn3)CC2)n1 +509974,Cc1oncc1CN1CCN(c2nccc(C(F)(F)F)n2)CC1,328.13797,[M+H]+,20.0,test,Cc1oncc1CN1CCN(c2nccc(C(F)(F)F)n2)CC1 +509975,Cc1oncc1CN1CCN(c2nccc(C(F)(F)F)n2)CC1,328.13797,[M+H]+,20.0,test,Cc1oncc1CN1CCN(c2nccc(C(F)(F)F)n2)CC1 +509976,Cc1oncc1CN1CCN(c2nccc(C(F)(F)F)n2)CC1,328.13797,[M+H]+,60.0,test,Cc1oncc1CN1CCN(c2nccc(C(F)(F)F)n2)CC1 +509977,Cc1oncc1CN1CCN(c2nccc(C(F)(F)F)n2)CC1,328.13797,[M+H]+,30.0,test,Cc1oncc1CN1CCN(c2nccc(C(F)(F)F)n2)CC1 +509978,Cc1oncc1CN1CCN(c2nccc(C(F)(F)F)n2)CC1,328.13797,[M+H]+,20.0,test,Cc1oncc1CN1CCN(c2nccc(C(F)(F)F)n2)CC1 +509979,Cc1oncc1CN1CCN(c2nccc(C(F)(F)F)n2)CC1,328.13797,[M+H]+,30.0,test,Cc1oncc1CN1CCN(c2nccc(C(F)(F)F)n2)CC1 +509980,Cc1oncc1CN1CCN(c2nccc(C(F)(F)F)n2)CC1,328.13797,[M+H]+,20.0,test,Cc1oncc1CN1CCN(c2nccc(C(F)(F)F)n2)CC1 +509981,Cc1oncc1CN1CCN(c2nccc(C(F)(F)F)n2)CC1,328.13797,[M+H]+,60.0,test,Cc1oncc1CN1CCN(c2nccc(C(F)(F)F)n2)CC1 +509982,Cc1cc(C)n(CCNC(=O)c2cc(C(F)(F)F)nc(C)n2)n1,328.13797,[M+H]+,20.0,test,Cc1cc(C)n(CCNC(=O)c2cc(C(F)(F)F)nc(C)n2)n1 +509983,Cc1cc(C)n(CCNC(=O)c2cc(C(F)(F)F)nc(C)n2)n1,328.13797,[M+H]+,20.0,test,Cc1cc(C)n(CCNC(=O)c2cc(C(F)(F)F)nc(C)n2)n1 +509984,Cc1cc(C)n(CCNC(=O)c2cc(C(F)(F)F)nc(C)n2)n1,328.13797,[M+H]+,60.0,test,Cc1cc(C)n(CCNC(=O)c2cc(C(F)(F)F)nc(C)n2)n1 +509985,Cc1cc(C)n(CCNC(=O)c2cc(C(F)(F)F)nc(C)n2)n1,328.13797,[M+H]+,30.0,test,Cc1cc(C)n(CCNC(=O)c2cc(C(F)(F)F)nc(C)n2)n1 +509986,Cc1cc(C)n(CCNC(=O)c2cc(C(F)(F)F)nc(C)n2)n1,328.13797,[M+H]+,20.0,test,Cc1cc(C)n(CCNC(=O)c2cc(C(F)(F)F)nc(C)n2)n1 +509987,Cc1cc(C)n(CCNC(=O)c2cc(C(F)(F)F)nc(C)n2)n1,328.13797,[M+H]+,20.0,test,Cc1cc(C)n(CCNC(=O)c2cc(C(F)(F)F)nc(C)n2)n1 +509988,Cc1cc(C)n(CCNC(=O)c2cc(C(F)(F)F)nc(C)n2)n1,328.13797,[M+H]+,60.0,test,Cc1cc(C)n(CCNC(=O)c2cc(C(F)(F)F)nc(C)n2)n1 +509989,Cc1cc(C)n(CCNC(=O)c2cc(C(F)(F)F)nc(C)n2)n1,328.13797,[M+H]+,30.0,test,Cc1cc(C)n(CCNC(=O)c2cc(C(F)(F)F)nc(C)n2)n1 +509990,Cn1ccnc(N2CCC(Oc3ncc(F)cn3)CC2)c1=O,306.13608,[M+H]+,20.0,test,Cn1ccnc(N2CCC(Oc3ncc(F)cn3)CC2)c1=O +509991,Cn1ccnc(N2CCC(Oc3ncc(F)cn3)CC2)c1=O,306.13608,[M+H]+,20.0,test,Cn1ccnc(N2CCC(Oc3ncc(F)cn3)CC2)c1=O +509992,Cn1ccnc(N2CCC(Oc3ncc(F)cn3)CC2)c1=O,306.13608,[M+H]+,60.0,test,Cn1ccnc(N2CCC(Oc3ncc(F)cn3)CC2)c1=O +509993,Cn1ccnc(N2CCC(Oc3ncc(F)cn3)CC2)c1=O,306.13608,[M+H]+,15.0,test,Cn1ccnc(N2CCC(Oc3ncc(F)cn3)CC2)c1=O +509994,Cn1ccnc(N2CCC(Oc3ncc(F)cn3)CC2)c1=O,306.13608,[M+H]+,20.0,test,Cn1ccnc(N2CCC(Oc3ncc(F)cn3)CC2)c1=O +509995,Cc1ncsc1C(=O)N1CCN(c2ncnc(C)c2F)CC1,322.11323,[M+H]+,20.0,test,Cc1ncsc1C(=O)N1CCN(c2ncnc(C)c2F)CC1 +509996,Cc1ncsc1C(=O)N1CCN(c2ncnc(C)c2F)CC1,322.11323,[M+H]+,20.0,test,Cc1ncsc1C(=O)N1CCN(c2ncnc(C)c2F)CC1 +509997,Cc1ncsc1C(=O)N1CCN(c2ncnc(C)c2F)CC1,322.11323,[M+H]+,45.0,test,Cc1ncsc1C(=O)N1CCN(c2ncnc(C)c2F)CC1 +509998,Cc1ncsc1C(=O)N1CCN(c2ncnc(C)c2F)CC1,322.11323,[M+H]+,60.0,test,Cc1ncsc1C(=O)N1CCN(c2ncnc(C)c2F)CC1 +509999,Cc1ncsc1C(=O)N1CCN(c2ncnc(C)c2F)CC1,322.11323,[M+H]+,20.0,test,Cc1ncsc1C(=O)N1CCN(c2ncnc(C)c2F)CC1 +510000,Cc1ncsc1C(=O)N1CCN(c2ncnc(C)c2F)CC1,322.11323,[M+H]+,45.0,test,Cc1ncsc1C(=O)N1CCN(c2ncnc(C)c2F)CC1 +510001,Cc1ncsc1C(=O)N1CCN(c2ncnc(C)c2F)CC1,322.11323,[M+H]+,60.0,test,Cc1ncsc1C(=O)N1CCN(c2ncnc(C)c2F)CC1 +510002,Cc1ncsc1C(=O)N1CCN(c2ncnc(C)c2F)CC1,322.11323,[M+H]+,20.0,test,Cc1ncsc1C(=O)N1CCN(c2ncnc(C)c2F)CC1 +510003,Cc1nn(C)cc1CNC(=O)COc1ccc(I)cc1,386.036,[M+H]+,20.0,test,Cc1nn(C)cc1CNC(=O)COc1ccc(I)cc1 +510004,Cc1nn(C)cc1CNC(=O)COc1ccc(I)cc1,386.036,[M+H]+,20.0,test,Cc1nn(C)cc1CNC(=O)COc1ccc(I)cc1 +510005,Cc1nn(C)cc1CNC(=O)COc1ccc(I)cc1,386.036,[M+H]+,60.0,test,Cc1nn(C)cc1CNC(=O)COc1ccc(I)cc1 +510006,Cc1nn(C)cc1CNC(=O)COc1ccc(I)cc1,386.036,[M+H]+,30.0,test,Cc1nn(C)cc1CNC(=O)COc1ccc(I)cc1 +510007,Cc1nn(C)cc1CNC(=O)COc1ccc(I)cc1,386.036,[M+H]+,20.0,test,Cc1nn(C)cc1CNC(=O)COc1ccc(I)cc1 +510008,Cc1nn(C)cc1CNC(=O)COc1ccc(I)cc1,386.036,[M+H]+,60.0,test,Cc1nn(C)cc1CNC(=O)COc1ccc(I)cc1 +510009,Cc1nn(C)cc1CNC(=O)COc1ccc(I)cc1,386.036,[M+H]+,30.0,test,Cc1nn(C)cc1CNC(=O)COc1ccc(I)cc1 +510010,Cc1nn(C)cc1CNC(=O)COc1ccc(I)cc1,386.036,[M+H]+,20.0,test,Cc1nn(C)cc1CNC(=O)COc1ccc(I)cc1 +510011,CC(=O)CSc1nc(SCC(C)=O)c2c(C)c(C)sc2n1,341.04467,[M+H]+,20.0,test,CC(=O)CSc1nc(SCC(C)=O)c2c(C)c(C)sc2n1 +510012,CC(=O)CSc1nc(SCC(C)=O)c2c(C)c(C)sc2n1,341.04467,[M+H]+,20.0,test,CC(=O)CSc1nc(SCC(C)=O)c2c(C)c(C)sc2n1 +510013,CC(=O)CSc1nc(SCC(C)=O)c2c(C)c(C)sc2n1,341.04467,[M+H]+,45.0,test,CC(=O)CSc1nc(SCC(C)=O)c2c(C)c(C)sc2n1 +510014,CC(=O)CSc1nc(SCC(C)=O)c2c(C)c(C)sc2n1,341.04467,[M+H]+,60.0,test,CC(=O)CSc1nc(SCC(C)=O)c2c(C)c(C)sc2n1 +510015,CC(=O)CSc1nc(SCC(C)=O)c2c(C)c(C)sc2n1,341.04467,[M+H]+,20.0,test,CC(=O)CSc1nc(SCC(C)=O)c2c(C)c(C)sc2n1 +510016,CC(=O)CSc1nc(SCC(C)=O)c2c(C)c(C)sc2n1,341.04467,[M+H]+,45.0,test,CC(=O)CSc1nc(SCC(C)=O)c2c(C)c(C)sc2n1 +510017,CC(=O)CSc1nc(SCC(C)=O)c2c(C)c(C)sc2n1,341.04467,[M+H]+,60.0,test,CC(=O)CSc1nc(SCC(C)=O)c2c(C)c(C)sc2n1 +510018,CC(=O)CSc1nc(SCC(C)=O)c2c(C)c(C)sc2n1,341.04467,[M+H]+,20.0,test,CC(=O)CSc1nc(SCC(C)=O)c2c(C)c(C)sc2n1 +510019,O=C(NOCc1cnccc1)C1CCCc2c1[nH]nc2,271.12005,[M-H]-,20.0,test,O=C(NOCc1cccnc1)C1CCCc2cn[nH]c21 +510020,O=C(NOCc1cnccc1)C1CCCc2c1[nH]nc2,271.12005,[M-H]-,20.0,test,O=C(NOCc1cccnc1)C1CCCc2cn[nH]c21 +510021,O=C(NOCc1cnccc1)C1CCCc2c1[nH]nc2,271.12005,[M-H]-,60.0,test,O=C(NOCc1cccnc1)C1CCCc2cn[nH]c21 +510022,O=C(NOCc1cnccc1)C1CCCc2c1[nH]nc2,271.12005,[M-H]-,30.0,test,O=C(NOCc1cccnc1)C1CCCc2cn[nH]c21 +510023,O=C(NOCc1cnccc1)C1CCCc2c1[nH]nc2,271.12005,[M-H]-,20.0,test,O=C(NOCc1cccnc1)C1CCCc2cn[nH]c21 +510024,COc1ccc(C2CCN(C(=O)c3n[nH]nc3)C2)cc1,271.12005,[M-H]-,20.0,test,COc1ccc(C2CCN(C(=O)c3cn[nH]n3)C2)cc1 +510025,COc1ccc(C2CCN(C(=O)c3n[nH]nc3)C2)cc1,271.12005,[M-H]-,20.0,test,COc1ccc(C2CCN(C(=O)c3cn[nH]n3)C2)cc1 +510026,COc1ccc(C2CCN(C(=O)c3n[nH]nc3)C2)cc1,271.12005,[M-H]-,60.0,test,COc1ccc(C2CCN(C(=O)c3cn[nH]n3)C2)cc1 +510027,COc1ccc(C2CCN(C(=O)c3n[nH]nc3)C2)cc1,271.12005,[M-H]-,20.0,test,COc1ccc(C2CCN(C(=O)c3cn[nH]n3)C2)cc1 +510028,COc1ccc(C2CCN(C(=O)c3n[nH]nc3)C2)cc1,271.12005,[M-H]-,45.0,test,COc1ccc(C2CCN(C(=O)c3cn[nH]n3)C2)cc1 +510029,O=C(NC(Cc1ccccc1)c1n[nH]c(=O)[nH]1)C1CC1,271.12005,[M-H]-,20.0,test,O=C(NC(Cc1ccccc1)c1n[nH]c(=O)[nH]1)C1CC1 +510030,O=C(NC(Cc1ccccc1)c1n[nH]c(=O)[nH]1)C1CC1,271.12005,[M-H]-,20.0,test,O=C(NC(Cc1ccccc1)c1n[nH]c(=O)[nH]1)C1CC1 +510031,O=C(NC(Cc1ccccc1)c1n[nH]c(=O)[nH]1)C1CC1,271.12005,[M-H]-,60.0,test,O=C(NC(Cc1ccccc1)c1n[nH]c(=O)[nH]1)C1CC1 +510032,O=C(NC(Cc1ccccc1)c1n[nH]c(=O)[nH]1)C1CC1,271.12005,[M-H]-,30.0,test,O=C(NC(Cc1ccccc1)c1n[nH]c(=O)[nH]1)C1CC1 +510033,O=C(NC(Cc1ccccc1)c1n[nH]c(=O)[nH]1)C1CC1,271.12005,[M-H]-,20.0,test,O=C(NC(Cc1ccccc1)c1n[nH]c(=O)[nH]1)C1CC1 +510034,O=C(NC(Cc1ccccc1)c1n[nH]c(=O)[nH]1)C1CC1,271.12005,[M-H]-,60.0,test,O=C(NC(Cc1ccccc1)c1n[nH]c(=O)[nH]1)C1CC1 +510035,O=C(NC(Cc1ccccc1)c1n[nH]c(=O)[nH]1)C1CC1,271.12005,[M-H]-,30.0,test,O=C(NC(Cc1ccccc1)c1n[nH]c(=O)[nH]1)C1CC1 +510036,O=C(NC(Cc1ccccc1)c1n[nH]c(=O)[nH]1)C1CC1,271.12005,[M-H]-,20.0,test,O=C(NC(Cc1ccccc1)c1n[nH]c(=O)[nH]1)C1CC1 +510037,O=C(c1ccc[nH]c1=O)N1CCCC(c2ccn[nH]2)C1,271.12005,[M-H]-,20.0,test,O=C(c1ccc[nH]c1=O)N1CCCC(c2ccn[nH]2)C1 +510038,O=C(c1ccc[nH]c1=O)N1CCCC(c2ccn[nH]2)C1,271.12005,[M-H]-,20.0,test,O=C(c1ccc[nH]c1=O)N1CCCC(c2ccn[nH]2)C1 +510039,O=C(c1ccc[nH]c1=O)N1CCCC(c2ccn[nH]2)C1,271.12005,[M-H]-,60.0,test,O=C(c1ccc[nH]c1=O)N1CCCC(c2ccn[nH]2)C1 +510040,O=C(c1ccc[nH]c1=O)N1CCCC(c2ccn[nH]2)C1,271.12005,[M-H]-,20.0,test,O=C(c1ccc[nH]c1=O)N1CCCC(c2ccn[nH]2)C1 +510041,O=C(c1ccc[nH]c1=O)N1CCCC(c2ccn[nH]2)C1,271.12005,[M-H]-,45.0,test,O=C(c1ccc[nH]c1=O)N1CCCC(c2ccn[nH]2)C1 +510042,CNC(=O)c1cc(NC(=O)c2ccnn2C)c(C)cc1,271.12005,[M-H]-,20.0,test,CNC(=O)c1ccc(C)c(NC(=O)c2ccnn2C)c1 +510043,CNC(=O)c1cc(NC(=O)c2ccnn2C)c(C)cc1,271.12005,[M-H]-,20.0,test,CNC(=O)c1ccc(C)c(NC(=O)c2ccnn2C)c1 +510044,CNC(=O)c1cc(NC(=O)c2ccnn2C)c(C)cc1,271.12005,[M-H]-,60.0,test,CNC(=O)c1ccc(C)c(NC(=O)c2ccnn2C)c1 +510045,CNC(=O)c1cc(NC(=O)c2ccnn2C)c(C)cc1,271.12005,[M-H]-,30.0,test,CNC(=O)c1ccc(C)c(NC(=O)c2ccnn2C)c1 +510046,CNC(=O)c1cc(NC(=O)c2ccnn2C)c(C)cc1,271.12005,[M-H]-,20.0,test,CNC(=O)c1ccc(C)c(NC(=O)c2ccnn2C)c1 +510047,CNC(=O)c1cc(NC(=O)c2ccnn2C)c(C)cc1,271.12005,[M-H]-,60.0,test,CNC(=O)c1ccc(C)c(NC(=O)c2ccnn2C)c1 +510048,CNC(=O)c1cc(NC(=O)c2ccnn2C)c(C)cc1,271.12005,[M-H]-,30.0,test,CNC(=O)c1ccc(C)c(NC(=O)c2ccnn2C)c1 +510049,CNC(=O)c1cc(NC(=O)c2ccnn2C)c(C)cc1,271.12005,[M-H]-,20.0,test,CNC(=O)c1ccc(C)c(NC(=O)c2ccnn2C)c1 +510050,CNC(=O)c1cc(NC(=O)c2ccnn2C)c(C)cc1,317.12553,[M+FA]-,20.0,test,CNC(=O)c1ccc(C)c(NC(=O)c2ccnn2C)c1 +510051,CNC(=O)c1cc(NC(=O)c2ccnn2C)c(C)cc1,317.12553,[M+FA]-,20.0,test,CNC(=O)c1ccc(C)c(NC(=O)c2ccnn2C)c1 +510052,CNC(=O)c1cc(NC(=O)c2ccnn2C)c(C)cc1,317.12553,[M+FA]-,60.0,test,CNC(=O)c1ccc(C)c(NC(=O)c2ccnn2C)c1 +510053,CNC(=O)c1cc(NC(=O)c2ccnn2C)c(C)cc1,317.12553,[M+FA]-,15.0,test,CNC(=O)c1ccc(C)c(NC(=O)c2ccnn2C)c1 +510054,CNC(=O)c1cc(NC(=O)c2ccnn2C)c(C)cc1,317.12553,[M+FA]-,20.0,test,CNC(=O)c1ccc(C)c(NC(=O)c2ccnn2C)c1 +510055,CC(C(=O)N1CCCc2c1c(O)ccc2)n1cncn1,271.12005,[M-H]-,20.0,test,CC(C(=O)N1CCCc2cccc(O)c21)n1cncn1 +510056,CC(C(=O)N1CCCc2c1c(O)ccc2)n1cncn1,271.12005,[M-H]-,20.0,test,CC(C(=O)N1CCCc2cccc(O)c21)n1cncn1 +510057,CC(C(=O)N1CCCc2c1c(O)ccc2)n1cncn1,271.12005,[M-H]-,60.0,test,CC(C(=O)N1CCCc2cccc(O)c21)n1cncn1 +510058,CC(C(=O)N1CCCc2c1c(O)ccc2)n1cncn1,271.12005,[M-H]-,15.0,test,CC(C(=O)N1CCCc2cccc(O)c21)n1cncn1 +510059,CC(C(=O)N1CCCc2c1c(O)ccc2)n1cncn1,271.12005,[M-H]-,20.0,test,CC(C(=O)N1CCCc2cccc(O)c21)n1cncn1 +510060,CC(=O)NC1CCN(C(=O)c2cc3c(cc2)nc[nH]3)C1,271.12005,[M-H]-,20.0,test,CC(=O)NC1CCN(C(=O)c2ccc3nc[nH]c3c2)C1 +510061,CC(=O)NC1CCN(C(=O)c2cc3c(cc2)nc[nH]3)C1,271.12005,[M-H]-,20.0,test,CC(=O)NC1CCN(C(=O)c2ccc3nc[nH]c3c2)C1 +510062,CC(=O)NC1CCN(C(=O)c2cc3c(cc2)nc[nH]3)C1,271.12005,[M-H]-,60.0,test,CC(=O)NC1CCN(C(=O)c2ccc3nc[nH]c3c2)C1 +510063,CC(=O)NC1CCN(C(=O)c2cc3c(cc2)nc[nH]3)C1,271.12005,[M-H]-,45.0,test,CC(=O)NC1CCN(C(=O)c2ccc3nc[nH]c3c2)C1 +510064,CC(=O)NC1CCN(C(=O)c2cc3c(cc2)nc[nH]3)C1,271.12005,[M-H]-,60.0,test,CC(=O)NC1CCN(C(=O)c2ccc3nc[nH]c3c2)C1 +510065,CC(=O)NC1CCN(C(=O)c2cc3c(cc2)nc[nH]3)C1,317.12553,[M+FA]-,20.0,test,CC(=O)NC1CCN(C(=O)c2ccc3nc[nH]c3c2)C1 +510066,CC(=O)NC1CCN(C(=O)c2cc3c(cc2)nc[nH]3)C1,317.12553,[M+FA]-,60.0,test,CC(=O)NC1CCN(C(=O)c2ccc3nc[nH]c3c2)C1 +510067,CC(=O)NC1CCN(C(=O)c2cc3c(cc2)nc[nH]3)C1,317.12553,[M+FA]-,20.0,test,CC(=O)NC1CCN(C(=O)c2ccc3nc[nH]c3c2)C1 +510068,Cn1cc(CN2Cc3ccccc3CC2C(=O)O)nn1,271.12005,[M-H]-,20.0,test,Cn1cc(CN2Cc3ccccc3CC2C(=O)O)nn1 +510069,Cn1cc(CN2Cc3ccccc3CC2C(=O)O)nn1,271.12005,[M-H]-,20.0,test,Cn1cc(CN2Cc3ccccc3CC2C(=O)O)nn1 +510070,Cn1cc(CN2Cc3ccccc3CC2C(=O)O)nn1,271.12005,[M-H]-,60.0,test,Cn1cc(CN2Cc3ccccc3CC2C(=O)O)nn1 +510071,Cn1cc(CN2Cc3ccccc3CC2C(=O)O)nn1,271.12005,[M-H]-,30.0,test,Cn1cc(CN2Cc3ccccc3CC2C(=O)O)nn1 +510072,Cn1cc(CN2Cc3ccccc3CC2C(=O)O)nn1,271.12005,[M-H]-,20.0,test,Cn1cc(CN2Cc3ccccc3CC2C(=O)O)nn1 +510073,O=C(NCCc1n[nH]c(=O)[nH]1)[C@@H]1C[C@H]1c1ccccc1,271.12005,[M-H]-,20.0,test,O=C(NCCc1n[nH]c(=O)[nH]1)[C@@H]1C[C@H]1c1ccccc1 +510074,O=C(NCCc1n[nH]c(=O)[nH]1)[C@@H]1C[C@H]1c1ccccc1,271.12005,[M-H]-,20.0,test,O=C(NCCc1n[nH]c(=O)[nH]1)[C@@H]1C[C@H]1c1ccccc1 +510075,O=C(NCCc1n[nH]c(=O)[nH]1)[C@@H]1C[C@H]1c1ccccc1,271.12005,[M-H]-,30.0,test,O=C(NCCc1n[nH]c(=O)[nH]1)[C@@H]1C[C@H]1c1ccccc1 +510076,O=C(NCCc1n[nH]c(=O)[nH]1)[C@@H]1C[C@H]1c1ccccc1,271.12005,[M-H]-,60.0,test,O=C(NCCc1n[nH]c(=O)[nH]1)[C@@H]1C[C@H]1c1ccccc1 +510077,O=C(NCCc1n[nH]c(=O)[nH]1)[C@@H]1C[C@H]1c1ccccc1,271.12005,[M-H]-,20.0,test,O=C(NCCc1n[nH]c(=O)[nH]1)[C@@H]1C[C@H]1c1ccccc1 +510078,O=C(NCCc1n[nH]c(=O)[nH]1)[C@@H]1C[C@H]1c1ccccc1,271.12005,[M-H]-,45.0,test,O=C(NCCc1n[nH]c(=O)[nH]1)[C@@H]1C[C@H]1c1ccccc1 +510079,O=C(NCCc1n[nH]c(=O)[nH]1)[C@@H]1C[C@H]1c1ccccc1,271.12005,[M-H]-,60.0,test,O=C(NCCc1n[nH]c(=O)[nH]1)[C@@H]1C[C@H]1c1ccccc1 +510080,O=C(NCCc1n[nH]c(=O)[nH]1)[C@@H]1C[C@H]1c1ccccc1,271.12005,[M-H]-,20.0,test,O=C(NCCc1n[nH]c(=O)[nH]1)[C@@H]1C[C@H]1c1ccccc1 +510081,COc1ccc(C2CCN(C(=O)c3n[nH]nc3)C2)cc1,273.1346,[M+H]+,20.0,test,COc1ccc(C2CCN(C(=O)c3cn[nH]n3)C2)cc1 +510082,COc1ccc(C2CCN(C(=O)c3n[nH]nc3)C2)cc1,273.1346,[M+H]+,20.0,test,COc1ccc(C2CCN(C(=O)c3cn[nH]n3)C2)cc1 +510083,COc1ccc(C2CCN(C(=O)c3n[nH]nc3)C2)cc1,273.1346,[M+H]+,60.0,test,COc1ccc(C2CCN(C(=O)c3cn[nH]n3)C2)cc1 +510084,COc1ccc(C2CCN(C(=O)c3n[nH]nc3)C2)cc1,273.1346,[M+H]+,15.0,test,COc1ccc(C2CCN(C(=O)c3cn[nH]n3)C2)cc1 +510085,COc1ccc(C2CCN(C(=O)c3n[nH]nc3)C2)cc1,273.1346,[M+H]+,20.0,test,COc1ccc(C2CCN(C(=O)c3cn[nH]n3)C2)cc1 +510086,O=C(NOCc1cnccc1)C1CCCc2c1[nH]nc2,273.1346,[M+H]+,20.0,test,O=C(NOCc1cccnc1)C1CCCc2cn[nH]c21 +510087,O=C(NOCc1cnccc1)C1CCCc2c1[nH]nc2,273.1346,[M+H]+,20.0,test,O=C(NOCc1cccnc1)C1CCCc2cn[nH]c21 +510088,O=C(NOCc1cnccc1)C1CCCc2c1[nH]nc2,273.1346,[M+H]+,60.0,test,O=C(NOCc1cccnc1)C1CCCc2cn[nH]c21 +510089,O=C(NOCc1cnccc1)C1CCCc2c1[nH]nc2,273.1346,[M+H]+,30.0,test,O=C(NOCc1cccnc1)C1CCCc2cn[nH]c21 +510090,O=C(NOCc1cnccc1)C1CCCc2c1[nH]nc2,273.1346,[M+H]+,20.0,test,O=C(NOCc1cccnc1)C1CCCc2cn[nH]c21 +510091,Cn1cc(CN2Cc3ccccc3CC2C(=O)O)nn1,255.12404,[M+H-H2O]+,20.0,test,Cn1cc(CN2Cc3ccccc3CC2C(=O)O)nn1 +510092,Cn1cc(CN2Cc3ccccc3CC2C(=O)O)nn1,255.12404,[M+H-H2O]+,20.0,test,Cn1cc(CN2Cc3ccccc3CC2C(=O)O)nn1 +510093,Cn1cc(CN2Cc3ccccc3CC2C(=O)O)nn1,255.12404,[M+H-H2O]+,60.0,test,Cn1cc(CN2Cc3ccccc3CC2C(=O)O)nn1 +510094,Cn1cc(CN2Cc3ccccc3CC2C(=O)O)nn1,255.12404,[M+H-H2O]+,15.0,test,Cn1cc(CN2Cc3ccccc3CC2C(=O)O)nn1 +510095,Cn1cc(CN2Cc3ccccc3CC2C(=O)O)nn1,255.12404,[M+H-H2O]+,20.0,test,Cn1cc(CN2Cc3ccccc3CC2C(=O)O)nn1 +510096,Cn1cc(CN2Cc3ccccc3CC2C(=O)O)nn1,273.1346,[M+H]+,20.0,test,Cn1cc(CN2Cc3ccccc3CC2C(=O)O)nn1 +510097,Cn1cc(CN2Cc3ccccc3CC2C(=O)O)nn1,273.1346,[M+H]+,20.0,test,Cn1cc(CN2Cc3ccccc3CC2C(=O)O)nn1 +510098,Cn1cc(CN2Cc3ccccc3CC2C(=O)O)nn1,273.1346,[M+H]+,60.0,test,Cn1cc(CN2Cc3ccccc3CC2C(=O)O)nn1 +510099,Cn1cc(CN2Cc3ccccc3CC2C(=O)O)nn1,273.1346,[M+H]+,30.0,test,Cn1cc(CN2Cc3ccccc3CC2C(=O)O)nn1 +510100,Cn1cc(CN2Cc3ccccc3CC2C(=O)O)nn1,273.1346,[M+H]+,20.0,test,Cn1cc(CN2Cc3ccccc3CC2C(=O)O)nn1 +510101,CNC(=O)c1cc(NC(=O)c2ccnn2C)c(C)cc1,273.1346,[M+H]+,20.0,test,CNC(=O)c1ccc(C)c(NC(=O)c2ccnn2C)c1 +510102,CNC(=O)c1cc(NC(=O)c2ccnn2C)c(C)cc1,273.1346,[M+H]+,20.0,test,CNC(=O)c1ccc(C)c(NC(=O)c2ccnn2C)c1 +510103,CNC(=O)c1cc(NC(=O)c2ccnn2C)c(C)cc1,273.1346,[M+H]+,60.0,test,CNC(=O)c1ccc(C)c(NC(=O)c2ccnn2C)c1 +510104,CNC(=O)c1cc(NC(=O)c2ccnn2C)c(C)cc1,273.1346,[M+H]+,15.0,test,CNC(=O)c1ccc(C)c(NC(=O)c2ccnn2C)c1 +510105,CNC(=O)c1cc(NC(=O)c2ccnn2C)c(C)cc1,273.1346,[M+H]+,20.0,test,CNC(=O)c1ccc(C)c(NC(=O)c2ccnn2C)c1 +510106,CC(C(=O)N1CCCc2c1c(O)ccc2)n1cncn1,273.1346,[M+H]+,20.0,test,CC(C(=O)N1CCCc2cccc(O)c21)n1cncn1 +510107,CC(C(=O)N1CCCc2c1c(O)ccc2)n1cncn1,273.1346,[M+H]+,20.0,test,CC(C(=O)N1CCCc2cccc(O)c21)n1cncn1 +510108,CC(C(=O)N1CCCc2c1c(O)ccc2)n1cncn1,273.1346,[M+H]+,60.0,test,CC(C(=O)N1CCCc2cccc(O)c21)n1cncn1 +510109,CC(C(=O)N1CCCc2c1c(O)ccc2)n1cncn1,273.1346,[M+H]+,30.0,test,CC(C(=O)N1CCCc2cccc(O)c21)n1cncn1 +510110,CC(C(=O)N1CCCc2c1c(O)ccc2)n1cncn1,273.1346,[M+H]+,20.0,test,CC(C(=O)N1CCCc2cccc(O)c21)n1cncn1 +510111,CC(C(=O)N1CCCc2c1c(O)ccc2)n1cncn1,273.1346,[M+H]+,60.0,test,CC(C(=O)N1CCCc2cccc(O)c21)n1cncn1 +510112,CC(C(=O)N1CCCc2c1c(O)ccc2)n1cncn1,273.1346,[M+H]+,30.0,test,CC(C(=O)N1CCCc2cccc(O)c21)n1cncn1 +510113,CC(C(=O)N1CCCc2c1c(O)ccc2)n1cncn1,273.1346,[M+H]+,20.0,test,CC(C(=O)N1CCCc2cccc(O)c21)n1cncn1 +510114,CC1CN(c2nc(-c3ccccc3)no2)CC(=O)N1C,273.1346,[M+H]+,20.0,test,CC1CN(c2nc(-c3ccccc3)no2)CC(=O)N1C +510115,CC1CN(c2nc(-c3ccccc3)no2)CC(=O)N1C,273.1346,[M+H]+,20.0,test,CC1CN(c2nc(-c3ccccc3)no2)CC(=O)N1C +510116,CC1CN(c2nc(-c3ccccc3)no2)CC(=O)N1C,273.1346,[M+H]+,60.0,test,CC1CN(c2nc(-c3ccccc3)no2)CC(=O)N1C +510117,CC1CN(c2nc(-c3ccccc3)no2)CC(=O)N1C,273.1346,[M+H]+,30.0,test,CC1CN(c2nc(-c3ccccc3)no2)CC(=O)N1C +510118,CC1CN(c2nc(-c3ccccc3)no2)CC(=O)N1C,273.1346,[M+H]+,20.0,test,CC1CN(c2nc(-c3ccccc3)no2)CC(=O)N1C +510119,Cc1c(NC(=O)N2CCCC2)cc(-c2nnco2)cc1,273.1346,[M+H]+,20.0,test,Cc1ccc(-c2nnco2)cc1NC(=O)N1CCCC1 +510120,Cc1c(NC(=O)N2CCCC2)cc(-c2nnco2)cc1,273.1346,[M+H]+,20.0,test,Cc1ccc(-c2nnco2)cc1NC(=O)N1CCCC1 +510121,Cc1c(NC(=O)N2CCCC2)cc(-c2nnco2)cc1,273.1346,[M+H]+,60.0,test,Cc1ccc(-c2nnco2)cc1NC(=O)N1CCCC1 +510122,Cc1c(NC(=O)N2CCCC2)cc(-c2nnco2)cc1,273.1346,[M+H]+,30.0,test,Cc1ccc(-c2nnco2)cc1NC(=O)N1CCCC1 +510123,Cc1c(NC(=O)N2CCCC2)cc(-c2nnco2)cc1,273.1346,[M+H]+,20.0,test,Cc1ccc(-c2nnco2)cc1NC(=O)N1CCCC1 +510124,CC(=O)N1CCN(C(=O)c2nc(C)c(C#N)cc2)CC1,273.1346,[M+H]+,20.0,test,CC(=O)N1CCN(C(=O)c2ccc(C#N)c(C)n2)CC1 +510125,CC(=O)N1CCN(C(=O)c2nc(C)c(C#N)cc2)CC1,273.1346,[M+H]+,20.0,test,CC(=O)N1CCN(C(=O)c2ccc(C#N)c(C)n2)CC1 +510126,CC(=O)N1CCN(C(=O)c2nc(C)c(C#N)cc2)CC1,273.1346,[M+H]+,60.0,test,CC(=O)N1CCN(C(=O)c2ccc(C#N)c(C)n2)CC1 +510127,CC(=O)N1CCN(C(=O)c2nc(C)c(C#N)cc2)CC1,273.1346,[M+H]+,30.0,test,CC(=O)N1CCN(C(=O)c2ccc(C#N)c(C)n2)CC1 +510128,CC(=O)N1CCN(C(=O)c2nc(C)c(C#N)cc2)CC1,273.1346,[M+H]+,20.0,test,CC(=O)N1CCN(C(=O)c2ccc(C#N)c(C)n2)CC1 +510129,O=C(NCCc1n[nH]c(=O)[nH]1)[C@@H]1C[C@H]1c1ccccc1,273.1346,[M+H]+,20.0,test,O=C(NCCc1n[nH]c(=O)[nH]1)[C@@H]1C[C@H]1c1ccccc1 +510130,O=C(NCCc1n[nH]c(=O)[nH]1)[C@@H]1C[C@H]1c1ccccc1,273.1346,[M+H]+,20.0,test,O=C(NCCc1n[nH]c(=O)[nH]1)[C@@H]1C[C@H]1c1ccccc1 +510131,O=C(NCCc1n[nH]c(=O)[nH]1)[C@@H]1C[C@H]1c1ccccc1,273.1346,[M+H]+,60.0,test,O=C(NCCc1n[nH]c(=O)[nH]1)[C@@H]1C[C@H]1c1ccccc1 +510132,O=C(NCCc1n[nH]c(=O)[nH]1)[C@@H]1C[C@H]1c1ccccc1,273.1346,[M+H]+,30.0,test,O=C(NCCc1n[nH]c(=O)[nH]1)[C@@H]1C[C@H]1c1ccccc1 +510133,O=C(NCCc1n[nH]c(=O)[nH]1)[C@@H]1C[C@H]1c1ccccc1,273.1346,[M+H]+,20.0,test,O=C(NCCc1n[nH]c(=O)[nH]1)[C@@H]1C[C@H]1c1ccccc1 +510134,Cc1nnc(-c2ccc(NC(=O)N3CCCC3)cc2)o1,273.1346,[M+H]+,20.0,test,Cc1nnc(-c2ccc(NC(=O)N3CCCC3)cc2)o1 +510135,Cc1nnc(-c2ccc(NC(=O)N3CCCC3)cc2)o1,273.1346,[M+H]+,20.0,test,Cc1nnc(-c2ccc(NC(=O)N3CCCC3)cc2)o1 +510136,Cc1nnc(-c2ccc(NC(=O)N3CCCC3)cc2)o1,273.1346,[M+H]+,60.0,test,Cc1nnc(-c2ccc(NC(=O)N3CCCC3)cc2)o1 +510137,Cc1nnc(-c2ccc(NC(=O)N3CCCC3)cc2)o1,273.1346,[M+H]+,30.0,test,Cc1nnc(-c2ccc(NC(=O)N3CCCC3)cc2)o1 +510138,Cc1nnc(-c2ccc(NC(=O)N3CCCC3)cc2)o1,273.1346,[M+H]+,20.0,test,Cc1nnc(-c2ccc(NC(=O)N3CCCC3)cc2)o1 +510139,CCc1c(-c2noc(C3CN(C(C)=O)C3)n2)nccc1,273.1346,[M+H]+,20.0,test,CCc1cccnc1-c1noc(C2CN(C(C)=O)C2)n1 +510140,CCc1c(-c2noc(C3CN(C(C)=O)C3)n2)nccc1,273.1346,[M+H]+,20.0,test,CCc1cccnc1-c1noc(C2CN(C(C)=O)C2)n1 +510141,CCc1c(-c2noc(C3CN(C(C)=O)C3)n2)nccc1,273.1346,[M+H]+,60.0,test,CCc1cccnc1-c1noc(C2CN(C(C)=O)C2)n1 +510142,CCc1c(-c2noc(C3CN(C(C)=O)C3)n2)nccc1,273.1346,[M+H]+,30.0,test,CCc1cccnc1-c1noc(C2CN(C(C)=O)C2)n1 +510143,CCc1c(-c2noc(C3CN(C(C)=O)C3)n2)nccc1,273.1346,[M+H]+,20.0,test,CCc1cccnc1-c1noc(C2CN(C(C)=O)C2)n1 +510144,O=C(NC(Cc1ccccc1)c1n[nH]c(=O)[nH]1)C1CC1,273.1346,[M+H]+,20.0,test,O=C(NC(Cc1ccccc1)c1n[nH]c(=O)[nH]1)C1CC1 +510145,O=C(NC(Cc1ccccc1)c1n[nH]c(=O)[nH]1)C1CC1,273.1346,[M+H]+,20.0,test,O=C(NC(Cc1ccccc1)c1n[nH]c(=O)[nH]1)C1CC1 +510146,O=C(NC(Cc1ccccc1)c1n[nH]c(=O)[nH]1)C1CC1,273.1346,[M+H]+,60.0,test,O=C(NC(Cc1ccccc1)c1n[nH]c(=O)[nH]1)C1CC1 +510147,O=C(NC(Cc1ccccc1)c1n[nH]c(=O)[nH]1)C1CC1,273.1346,[M+H]+,30.0,test,O=C(NC(Cc1ccccc1)c1n[nH]c(=O)[nH]1)C1CC1 +510148,O=C(NC(Cc1ccccc1)c1n[nH]c(=O)[nH]1)C1CC1,273.1346,[M+H]+,20.0,test,O=C(NC(Cc1ccccc1)c1n[nH]c(=O)[nH]1)C1CC1 +510149,CC(=O)NC1CCN(C(=O)c2cc3c(cc2)nc[nH]3)C1,273.1346,[M+H]+,20.0,test,CC(=O)NC1CCN(C(=O)c2ccc3nc[nH]c3c2)C1 +510150,CC(=O)NC1CCN(C(=O)c2cc3c(cc2)nc[nH]3)C1,273.1346,[M+H]+,20.0,test,CC(=O)NC1CCN(C(=O)c2ccc3nc[nH]c3c2)C1 +510151,CC(=O)NC1CCN(C(=O)c2cc3c(cc2)nc[nH]3)C1,273.1346,[M+H]+,60.0,test,CC(=O)NC1CCN(C(=O)c2ccc3nc[nH]c3c2)C1 +510152,CC(=O)NC1CCN(C(=O)c2cc3c(cc2)nc[nH]3)C1,273.1346,[M+H]+,30.0,test,CC(=O)NC1CCN(C(=O)c2ccc3nc[nH]c3c2)C1 +510153,CC(=O)NC1CCN(C(=O)c2cc3c(cc2)nc[nH]3)C1,273.1346,[M+H]+,20.0,test,CC(=O)NC1CCN(C(=O)c2ccc3nc[nH]c3c2)C1 +510154,CO[C@@H]1CCN(C(=O)c2cc(-n3ccnn3)ccc2)C1,273.1346,[M+H]+,20.0,test,CO[C@@H]1CCN(C(=O)c2cccc(-n3ccnn3)c2)C1 +510155,CO[C@@H]1CCN(C(=O)c2cc(-n3ccnn3)ccc2)C1,273.1346,[M+H]+,20.0,test,CO[C@@H]1CCN(C(=O)c2cccc(-n3ccnn3)c2)C1 +510156,CO[C@@H]1CCN(C(=O)c2cc(-n3ccnn3)ccc2)C1,273.1346,[M+H]+,60.0,test,CO[C@@H]1CCN(C(=O)c2cccc(-n3ccnn3)c2)C1 +510157,CO[C@@H]1CCN(C(=O)c2cc(-n3ccnn3)ccc2)C1,273.1346,[M+H]+,30.0,test,CO[C@@H]1CCN(C(=O)c2cccc(-n3ccnn3)c2)C1 +510158,CO[C@@H]1CCN(C(=O)c2cc(-n3ccnn3)ccc2)C1,273.1346,[M+H]+,20.0,test,CO[C@@H]1CCN(C(=O)c2cccc(-n3ccnn3)c2)C1 +510159,COC(C(=O)Nc1cn(-c2ccccc2)nn1)C1CC1,273.1346,[M+H]+,20.0,test,COC(C(=O)Nc1cn(-c2ccccc2)nn1)C1CC1 +510160,COC(C(=O)Nc1cn(-c2ccccc2)nn1)C1CC1,273.1346,[M+H]+,20.0,test,COC(C(=O)Nc1cn(-c2ccccc2)nn1)C1CC1 +510161,COC(C(=O)Nc1cn(-c2ccccc2)nn1)C1CC1,273.1346,[M+H]+,60.0,test,COC(C(=O)Nc1cn(-c2ccccc2)nn1)C1CC1 +510162,COC(C(=O)Nc1cn(-c2ccccc2)nn1)C1CC1,273.1346,[M+H]+,15.0,test,COC(C(=O)Nc1cn(-c2ccccc2)nn1)C1CC1 +510163,COC(C(=O)Nc1cn(-c2ccccc2)nn1)C1CC1,273.1346,[M+H]+,20.0,test,COC(C(=O)Nc1cn(-c2ccccc2)nn1)C1CC1 +510164,COC(C(=O)Nc1cn(-c2ccccc2)nn1)C1CC1,273.1346,[M+H]+,60.0,test,COC(C(=O)Nc1cn(-c2ccccc2)nn1)C1CC1 +510165,COC(C(=O)Nc1cn(-c2ccccc2)nn1)C1CC1,273.1346,[M+H]+,15.0,test,COC(C(=O)Nc1cn(-c2ccccc2)nn1)C1CC1 +510166,COC(C(=O)Nc1cn(-c2ccccc2)nn1)C1CC1,273.1346,[M+H]+,20.0,test,COC(C(=O)Nc1cn(-c2ccccc2)nn1)C1CC1 +510167,Cc1noc(C(C)Nc2cc3c(cc2)CCNC3=O)n1,273.1346,[M+H]+,20.0,test,Cc1noc(C(C)Nc2ccc3c(c2)C(=O)NCC3)n1 +510168,Cc1noc(C(C)Nc2cc3c(cc2)CCNC3=O)n1,273.1346,[M+H]+,20.0,test,Cc1noc(C(C)Nc2ccc3c(c2)C(=O)NCC3)n1 +510169,Cc1noc(C(C)Nc2cc3c(cc2)CCNC3=O)n1,273.1346,[M+H]+,60.0,test,Cc1noc(C(C)Nc2ccc3c(c2)C(=O)NCC3)n1 +510170,Cc1noc(C(C)Nc2cc3c(cc2)CCNC3=O)n1,273.1346,[M+H]+,15.0,test,Cc1noc(C(C)Nc2ccc3c(c2)C(=O)NCC3)n1 +510171,Cc1noc(C(C)Nc2cc3c(cc2)CCNC3=O)n1,273.1346,[M+H]+,20.0,test,Cc1noc(C(C)Nc2ccc3c(c2)C(=O)NCC3)n1 +510172,O=C(c1ccc[nH]c1=O)N1CCCC(c2ccn[nH]2)C1,273.1346,[M+H]+,20.0,test,O=C(c1ccc[nH]c1=O)N1CCCC(c2ccn[nH]2)C1 +510173,O=C(c1ccc[nH]c1=O)N1CCCC(c2ccn[nH]2)C1,273.1346,[M+H]+,20.0,test,O=C(c1ccc[nH]c1=O)N1CCCC(c2ccn[nH]2)C1 +510174,O=C(c1ccc[nH]c1=O)N1CCCC(c2ccn[nH]2)C1,273.1346,[M+H]+,60.0,test,O=C(c1ccc[nH]c1=O)N1CCCC(c2ccn[nH]2)C1 +510175,O=C(c1ccc[nH]c1=O)N1CCCC(c2ccn[nH]2)C1,273.1346,[M+H]+,20.0,test,O=C(c1ccc[nH]c1=O)N1CCCC(c2ccn[nH]2)C1 +510176,O=C(c1ccc[nH]c1=O)N1CCCC(c2ccn[nH]2)C1,273.1346,[M+H]+,45.0,test,O=C(c1ccc[nH]c1=O)N1CCCC(c2ccn[nH]2)C1 +510177,CCOC(=O)c1ccc(Nc2nc(C)cc(N)n2)cc1,273.1346,[M+H]+,20.0,test,CCOC(=O)c1ccc(Nc2nc(C)cc(N)n2)cc1 +510178,CCOC(=O)c1ccc(Nc2nc(C)cc(N)n2)cc1,273.1346,[M+H]+,20.0,test,CCOC(=O)c1ccc(Nc2nc(C)cc(N)n2)cc1 +510179,CCOC(=O)c1ccc(Nc2nc(C)cc(N)n2)cc1,273.1346,[M+H]+,45.0,test,CCOC(=O)c1ccc(Nc2nc(C)cc(N)n2)cc1 +510180,CCOC(=O)c1ccc(Nc2nc(C)cc(N)n2)cc1,273.1346,[M+H]+,60.0,test,CCOC(=O)c1ccc(Nc2nc(C)cc(N)n2)cc1 +510181,CCOC(=O)c1ccc(Nc2nc(C)cc(N)n2)cc1,273.1346,[M+H]+,20.0,test,CCOC(=O)c1ccc(Nc2nc(C)cc(N)n2)cc1 +510182,CCOC(=O)c1ccc(Nc2nc(C)cc(N)n2)cc1,273.1346,[M+H]+,45.0,test,CCOC(=O)c1ccc(Nc2nc(C)cc(N)n2)cc1 +510183,CCOC(=O)c1ccc(Nc2nc(C)cc(N)n2)cc1,273.1346,[M+H]+,60.0,test,CCOC(=O)c1ccc(Nc2nc(C)cc(N)n2)cc1 +510184,CCOC(=O)c1ccc(Nc2nc(C)cc(N)n2)cc1,273.1346,[M+H]+,20.0,test,CCOC(=O)c1ccc(Nc2nc(C)cc(N)n2)cc1 +510185,COC(=O)C1CCc2nnc(CNC(=O)c3ccco3)n2C1,305.12443,[M+H]+,20.0,test,COC(=O)C1CCc2nnc(CNC(=O)c3ccco3)n2C1 +510186,COC(=O)C1CCc2nnc(CNC(=O)c3ccco3)n2C1,305.12443,[M+H]+,20.0,test,COC(=O)C1CCc2nnc(CNC(=O)c3ccco3)n2C1 +510187,COC(=O)C1CCc2nnc(CNC(=O)c3ccco3)n2C1,305.12443,[M+H]+,60.0,test,COC(=O)C1CCc2nnc(CNC(=O)c3ccco3)n2C1 +510188,COC(=O)C1CCc2nnc(CNC(=O)c3ccco3)n2C1,305.12443,[M+H]+,20.0,test,COC(=O)C1CCc2nnc(CNC(=O)c3ccco3)n2C1 +510189,COC(=O)C1CCc2nnc(CNC(=O)c3ccco3)n2C1,305.12443,[M+H]+,45.0,test,COC(=O)C1CCc2nnc(CNC(=O)c3ccco3)n2C1 +510190,COC(=O)C1CCc2nnc(CNC(=O)c3ccco3)n2C1,305.12443,[M+H]+,60.0,test,COC(=O)C1CCc2nnc(CNC(=O)c3ccco3)n2C1 +510191,COC(=O)C1CCc2nnc(CNC(=O)c3ccco3)n2C1,305.12443,[M+H]+,20.0,test,COC(=O)C1CCc2nnc(CNC(=O)c3ccco3)n2C1 +510192,COC(=O)C1CCc2nnc(CNC(=O)c3ccco3)n2C1,305.12443,[M+H]+,45.0,test,COC(=O)C1CCc2nnc(CNC(=O)c3ccco3)n2C1 +510193,Cc1cc(=O)c(OCC(=O)NCCNc2ncccn2)co1,287.11387,[M+H-H2O]+,20.0,test,Cc1cc(=O)c(OCC(=O)NCCNc2ncccn2)co1 +510194,Cc1cc(=O)c(OCC(=O)NCCNc2ncccn2)co1,287.11387,[M+H-H2O]+,20.0,test,Cc1cc(=O)c(OCC(=O)NCCNc2ncccn2)co1 +510195,Cc1cc(=O)c(OCC(=O)NCCNc2ncccn2)co1,287.11387,[M+H-H2O]+,60.0,test,Cc1cc(=O)c(OCC(=O)NCCNc2ncccn2)co1 +510196,Cc1cc(=O)c(OCC(=O)NCCNc2ncccn2)co1,287.11387,[M+H-H2O]+,30.0,test,Cc1cc(=O)c(OCC(=O)NCCNc2ncccn2)co1 +510197,Cc1cc(=O)c(OCC(=O)NCCNc2ncccn2)co1,287.11387,[M+H-H2O]+,20.0,test,Cc1cc(=O)c(OCC(=O)NCCNc2ncccn2)co1 +510198,Cc1cc(=O)c(OCC(=O)NCCNc2ncccn2)co1,305.12443,[M+H]+,20.0,test,Cc1cc(=O)c(OCC(=O)NCCNc2ncccn2)co1 +510199,Cc1cc(=O)c(OCC(=O)NCCNc2ncccn2)co1,305.12443,[M+H]+,20.0,test,Cc1cc(=O)c(OCC(=O)NCCNc2ncccn2)co1 +510200,Cc1cc(=O)c(OCC(=O)NCCNc2ncccn2)co1,305.12443,[M+H]+,60.0,test,Cc1cc(=O)c(OCC(=O)NCCNc2ncccn2)co1 +510201,Cc1cc(=O)c(OCC(=O)NCCNc2ncccn2)co1,305.12443,[M+H]+,30.0,test,Cc1cc(=O)c(OCC(=O)NCCNc2ncccn2)co1 +510202,Cc1cc(=O)c(OCC(=O)NCCNc2ncccn2)co1,305.12443,[M+H]+,20.0,test,Cc1cc(=O)c(OCC(=O)NCCNc2ncccn2)co1 +510203,Cc1cc(=O)c(OCC(=O)NCCNc2ncccn2)co1,305.12443,[M+H]+,30.0,test,Cc1cc(=O)c(OCC(=O)NCCNc2ncccn2)co1 +510204,Cc1cc(=O)c(OCC(=O)NCCNc2ncccn2)co1,305.12443,[M+H]+,60.0,test,Cc1cc(=O)c(OCC(=O)NCCNc2ncccn2)co1 +510205,Cc1cc(=O)c(OCC(=O)NCCNc2ncccn2)co1,305.12443,[M+H]+,20.0,test,Cc1cc(=O)c(OCC(=O)NCCNc2ncccn2)co1 +510206,Cn1c(=O)[nH]c2c(C(=O)N3CCC4(CC3)OCCO4)snc2c1=O,351.07686,[M-H]-,20.0,test,Cn1c(=O)[nH]c2c(C(=O)N3CCC4(CC3)OCCO4)snc2c1=O +510207,Cn1c(=O)[nH]c2c(C(=O)N3CCC4(CC3)OCCO4)snc2c1=O,351.07686,[M-H]-,20.0,test,Cn1c(=O)[nH]c2c(C(=O)N3CCC4(CC3)OCCO4)snc2c1=O +510208,Cn1c(=O)[nH]c2c(C(=O)N3CCC4(CC3)OCCO4)snc2c1=O,351.07686,[M-H]-,60.0,test,Cn1c(=O)[nH]c2c(C(=O)N3CCC4(CC3)OCCO4)snc2c1=O +510209,Cn1c(=O)[nH]c2c(C(=O)N3CCC4(CC3)OCCO4)snc2c1=O,351.07686,[M-H]-,20.0,test,Cn1c(=O)[nH]c2c(C(=O)N3CCC4(CC3)OCCO4)snc2c1=O +510210,Cn1c(=O)[nH]c2c(C(=O)N3CCC4(CC3)OCCO4)snc2c1=O,351.07686,[M-H]-,45.0,test,Cn1c(=O)[nH]c2c(C(=O)N3CCC4(CC3)OCCO4)snc2c1=O +510211,Cn1c(=O)[nH]c2c(C(=O)N3CCC4(CC3)OCCO4)snc2c1=O,353.09142,[M+H]+,20.0,test,Cn1c(=O)[nH]c2c(C(=O)N3CCC4(CC3)OCCO4)snc2c1=O +510212,O=C(N[C@H]1CN2CCC1CC2)c1ccc(Cl)cc1,265.11022,[M+H]+,20.0,test,O=C(N[C@H]1CN2CCC1CC2)c1ccc(Cl)cc1 +510213,O=C(N[C@H]1CN2CCC1CC2)c1ccc(Cl)cc1,265.11022,[M+H]+,20.0,test,O=C(N[C@H]1CN2CCC1CC2)c1ccc(Cl)cc1 +510214,O=C(N[C@H]1CN2CCC1CC2)c1ccc(Cl)cc1,265.11022,[M+H]+,60.0,test,O=C(N[C@H]1CN2CCC1CC2)c1ccc(Cl)cc1 +510215,O=C(N[C@H]1CN2CCC1CC2)c1ccc(Cl)cc1,265.11022,[M+H]+,20.0,test,O=C(N[C@H]1CN2CCC1CC2)c1ccc(Cl)cc1 +510216,O=C(N[C@H]1CN2CCC1CC2)c1ccc(Cl)cc1,265.11022,[M+H]+,45.0,test,O=C(N[C@H]1CN2CCC1CC2)c1ccc(Cl)cc1 +510217,NS(=O)(=O)c1cc(C(=O)O)c(N2CCCC(OCC(F)(F)F)C2)cc1,381.07375,[M-H]-,20.0,test,NS(=O)(=O)c1ccc(N2CCCC(OCC(F)(F)F)C2)c(C(=O)O)c1 +510218,NS(=O)(=O)c1cc(C(=O)O)c(N2CCCC(OCC(F)(F)F)C2)cc1,381.07375,[M-H]-,20.0,test,NS(=O)(=O)c1ccc(N2CCCC(OCC(F)(F)F)C2)c(C(=O)O)c1 +510219,NS(=O)(=O)c1cc(C(=O)O)c(N2CCCC(OCC(F)(F)F)C2)cc1,381.07375,[M-H]-,60.0,test,NS(=O)(=O)c1ccc(N2CCCC(OCC(F)(F)F)C2)c(C(=O)O)c1 +510220,NS(=O)(=O)c1cc(C(=O)O)c(N2CCCC(OCC(F)(F)F)C2)cc1,381.07375,[M-H]-,30.0,test,NS(=O)(=O)c1ccc(N2CCCC(OCC(F)(F)F)C2)c(C(=O)O)c1 +510221,NS(=O)(=O)c1cc(C(=O)O)c(N2CCCC(OCC(F)(F)F)C2)cc1,381.07375,[M-H]-,20.0,test,NS(=O)(=O)c1ccc(N2CCCC(OCC(F)(F)F)C2)c(C(=O)O)c1 +510222,NS(=O)(=O)c1cc(C(=O)O)c(N2CCCC(OCC(F)(F)F)C2)cc1,383.0883,[M+H]+,20.0,test,NS(=O)(=O)c1ccc(N2CCCC(OCC(F)(F)F)C2)c(C(=O)O)c1 +510223,NS(=O)(=O)c1cc(C(=O)O)c(N2CCCC(OCC(F)(F)F)C2)cc1,383.0883,[M+H]+,20.0,test,NS(=O)(=O)c1ccc(N2CCCC(OCC(F)(F)F)C2)c(C(=O)O)c1 +510224,NS(=O)(=O)c1cc(C(=O)O)c(N2CCCC(OCC(F)(F)F)C2)cc1,383.0883,[M+H]+,60.0,test,NS(=O)(=O)c1ccc(N2CCCC(OCC(F)(F)F)C2)c(C(=O)O)c1 +510225,NS(=O)(=O)c1cc(C(=O)O)c(N2CCCC(OCC(F)(F)F)C2)cc1,383.0883,[M+H]+,15.0,test,NS(=O)(=O)c1ccc(N2CCCC(OCC(F)(F)F)C2)c(C(=O)O)c1 +510226,NS(=O)(=O)c1cc(C(=O)O)c(N2CCCC(OCC(F)(F)F)C2)cc1,383.0883,[M+H]+,20.0,test,NS(=O)(=O)c1ccc(N2CCCC(OCC(F)(F)F)C2)c(C(=O)O)c1 +510227,CNC(=O)C1CCS(=O)(=O)C12CN(C(=O)c1n[nH]c(C(F)(F)F)c1C)C2,393.08499,[M-H]-,20.0,test,CNC(=O)C1CCS(=O)(=O)C12CN(C(=O)c1n[nH]c(C(F)(F)F)c1C)C2 +510228,CNC(=O)C1CCS(=O)(=O)C12CN(C(=O)c1n[nH]c(C(F)(F)F)c1C)C2,393.08499,[M-H]-,20.0,test,CNC(=O)C1CCS(=O)(=O)C12CN(C(=O)c1n[nH]c(C(F)(F)F)c1C)C2 +510229,CNC(=O)C1CCS(=O)(=O)C12CN(C(=O)c1n[nH]c(C(F)(F)F)c1C)C2,393.08499,[M-H]-,60.0,test,CNC(=O)C1CCS(=O)(=O)C12CN(C(=O)c1n[nH]c(C(F)(F)F)c1C)C2 +510230,CNC(=O)C1CCS(=O)(=O)C12CN(C(=O)c1n[nH]c(C(F)(F)F)c1C)C2,393.08499,[M-H]-,30.0,test,CNC(=O)C1CCS(=O)(=O)C12CN(C(=O)c1n[nH]c(C(F)(F)F)c1C)C2 +510231,CNC(=O)C1CCS(=O)(=O)C12CN(C(=O)c1n[nH]c(C(F)(F)F)c1C)C2,393.08499,[M-H]-,20.0,test,CNC(=O)C1CCS(=O)(=O)C12CN(C(=O)c1n[nH]c(C(F)(F)F)c1C)C2 +510232,CNC(=O)C1CCS(=O)(=O)C12CN(C(=O)c1n[nH]c(C(F)(F)F)c1C)C2,393.08499,[M-H]-,60.0,test,CNC(=O)C1CCS(=O)(=O)C12CN(C(=O)c1n[nH]c(C(F)(F)F)c1C)C2 +510233,CNC(=O)C1CCS(=O)(=O)C12CN(C(=O)c1n[nH]c(C(F)(F)F)c1C)C2,393.08499,[M-H]-,30.0,test,CNC(=O)C1CCS(=O)(=O)C12CN(C(=O)c1n[nH]c(C(F)(F)F)c1C)C2 +510234,CNC(=O)C1CCS(=O)(=O)C12CN(C(=O)c1n[nH]c(C(F)(F)F)c1C)C2,393.08499,[M-H]-,20.0,test,CNC(=O)C1CCS(=O)(=O)C12CN(C(=O)c1n[nH]c(C(F)(F)F)c1C)C2 +510235,CNC(=O)C1CCS(=O)(=O)C12CN(C(=O)c1n[nH]c(C(F)(F)F)c1C)C2,429.06166,[M+Cl]-,20.0,test,CNC(=O)C1CCS(=O)(=O)C12CN(C(=O)c1n[nH]c(C(F)(F)F)c1C)C2 +510236,CNC(=O)C1CCS(=O)(=O)C12CN(C(=O)c1n[nH]c(C(F)(F)F)c1C)C2,429.06166,[M+Cl]-,20.0,test,CNC(=O)C1CCS(=O)(=O)C12CN(C(=O)c1n[nH]c(C(F)(F)F)c1C)C2 +510237,CNC(=O)C1CCS(=O)(=O)C12CN(C(=O)c1n[nH]c(C(F)(F)F)c1C)C2,429.06166,[M+Cl]-,60.0,test,CNC(=O)C1CCS(=O)(=O)C12CN(C(=O)c1n[nH]c(C(F)(F)F)c1C)C2 +510238,CNC(=O)C1CCS(=O)(=O)C12CN(C(=O)c1n[nH]c(C(F)(F)F)c1C)C2,429.06166,[M+Cl]-,15.0,test,CNC(=O)C1CCS(=O)(=O)C12CN(C(=O)c1n[nH]c(C(F)(F)F)c1C)C2 +510239,CNC(=O)C1CCS(=O)(=O)C12CN(C(=O)c1n[nH]c(C(F)(F)F)c1C)C2,429.06166,[M+Cl]-,20.0,test,CNC(=O)C1CCS(=O)(=O)C12CN(C(=O)c1n[nH]c(C(F)(F)F)c1C)C2 +510240,CNC(=O)C1CCS(=O)(=O)C12CN(C(=O)c1n[nH]c(C(F)(F)F)c1C)C2,395.09954,[M+H]+,20.0,test,CNC(=O)C1CCS(=O)(=O)C12CN(C(=O)c1n[nH]c(C(F)(F)F)c1C)C2 +510241,CNC(=O)C1CCS(=O)(=O)C12CN(C(=O)c1n[nH]c(C(F)(F)F)c1C)C2,395.09954,[M+H]+,20.0,test,CNC(=O)C1CCS(=O)(=O)C12CN(C(=O)c1n[nH]c(C(F)(F)F)c1C)C2 +510242,CNC(=O)C1CCS(=O)(=O)C12CN(C(=O)c1n[nH]c(C(F)(F)F)c1C)C2,395.09954,[M+H]+,60.0,test,CNC(=O)C1CCS(=O)(=O)C12CN(C(=O)c1n[nH]c(C(F)(F)F)c1C)C2 +510243,CNC(=O)C1CCS(=O)(=O)C12CN(C(=O)c1n[nH]c(C(F)(F)F)c1C)C2,395.09954,[M+H]+,30.0,test,CNC(=O)C1CCS(=O)(=O)C12CN(C(=O)c1n[nH]c(C(F)(F)F)c1C)C2 +510244,CNC(=O)C1CCS(=O)(=O)C12CN(C(=O)c1n[nH]c(C(F)(F)F)c1C)C2,395.09954,[M+H]+,20.0,test,CNC(=O)C1CCS(=O)(=O)C12CN(C(=O)c1n[nH]c(C(F)(F)F)c1C)C2 +510245,Cn1cc(C(=O)N2CCC(S(C)(=O)=O)C2)c(-c2cccs2)n1,384.06934,[M+FA]-,20.0,test,Cn1cc(C(=O)N2CCC(S(C)(=O)=O)C2)c(-c2cccs2)n1 +510246,Cn1cc(C(=O)N2CCC(S(C)(=O)=O)C2)c(-c2cccs2)n1,384.06934,[M+FA]-,60.0,test,Cn1cc(C(=O)N2CCC(S(C)(=O)=O)C2)c(-c2cccs2)n1 +510247,Cn1cc(C(=O)N2CCC(S(C)(=O)=O)C2)c(-c2cccs2)n1,384.06934,[M+FA]-,15.0,test,Cn1cc(C(=O)N2CCC(S(C)(=O)=O)C2)c(-c2cccs2)n1 +510248,Cn1cc(C(=O)N2CCC(S(C)(=O)=O)C2)c(-c2cccs2)n1,384.06934,[M+FA]-,20.0,test,Cn1cc(C(=O)N2CCC(S(C)(=O)=O)C2)c(-c2cccs2)n1 +510249,CCC1C(=O)NCCN1S(=O)(=O)c1cc2c(cc1)nc(C)s2,340.07841,[M+H]+,20.0,test,CCC1C(=O)NCCN1S(=O)(=O)c1ccc2nc(C)sc2c1 +510250,CCC1C(=O)NCCN1S(=O)(=O)c1cc2c(cc1)nc(C)s2,340.07841,[M+H]+,20.0,test,CCC1C(=O)NCCN1S(=O)(=O)c1ccc2nc(C)sc2c1 +510251,CCC1C(=O)NCCN1S(=O)(=O)c1cc2c(cc1)nc(C)s2,340.07841,[M+H]+,60.0,test,CCC1C(=O)NCCN1S(=O)(=O)c1ccc2nc(C)sc2c1 +510252,CCC1C(=O)NCCN1S(=O)(=O)c1cc2c(cc1)nc(C)s2,340.07841,[M+H]+,30.0,test,CCC1C(=O)NCCN1S(=O)(=O)c1ccc2nc(C)sc2c1 +510253,CCC1C(=O)NCCN1S(=O)(=O)c1cc2c(cc1)nc(C)s2,340.07841,[M+H]+,20.0,test,CCC1C(=O)NCCN1S(=O)(=O)c1ccc2nc(C)sc2c1 +510254,Cn1cc(C(=O)N2CCC(S(C)(=O)=O)C2)c(-c2cccs2)n1,340.07841,[M+H]+,20.0,test,Cn1cc(C(=O)N2CCC(S(C)(=O)=O)C2)c(-c2cccs2)n1 +510255,Cn1cc(C(=O)N2CCC(S(C)(=O)=O)C2)c(-c2cccs2)n1,340.07841,[M+H]+,20.0,test,Cn1cc(C(=O)N2CCC(S(C)(=O)=O)C2)c(-c2cccs2)n1 +510256,Cn1cc(C(=O)N2CCC(S(C)(=O)=O)C2)c(-c2cccs2)n1,340.07841,[M+H]+,60.0,test,Cn1cc(C(=O)N2CCC(S(C)(=O)=O)C2)c(-c2cccs2)n1 +510257,Cn1cc(C(=O)N2CCC(S(C)(=O)=O)C2)c(-c2cccs2)n1,340.07841,[M+H]+,30.0,test,Cn1cc(C(=O)N2CCC(S(C)(=O)=O)C2)c(-c2cccs2)n1 +510258,Cn1cc(C(=O)N2CCC(S(C)(=O)=O)C2)c(-c2cccs2)n1,340.07841,[M+H]+,20.0,test,Cn1cc(C(=O)N2CCC(S(C)(=O)=O)C2)c(-c2cccs2)n1 +510259,Cn1ccnc1S(=O)(=O)C1CCN(C(=O)c2ccsc2)CC1,338.06386,[M-H]-,20.0,test,Cn1ccnc1S(=O)(=O)C1CCN(C(=O)c2ccsc2)CC1 +510260,Cn1ccnc1S(=O)(=O)C1CCN(C(=O)c2ccsc2)CC1,338.06386,[M-H]-,20.0,test,Cn1ccnc1S(=O)(=O)C1CCN(C(=O)c2ccsc2)CC1 +510261,Cn1ccnc1S(=O)(=O)C1CCN(C(=O)c2ccsc2)CC1,338.06386,[M-H]-,60.0,test,Cn1ccnc1S(=O)(=O)C1CCN(C(=O)c2ccsc2)CC1 +510262,Cn1ccnc1S(=O)(=O)C1CCN(C(=O)c2ccsc2)CC1,338.06386,[M-H]-,15.0,test,Cn1ccnc1S(=O)(=O)C1CCN(C(=O)c2ccsc2)CC1 +510263,Cn1ccnc1S(=O)(=O)C1CCN(C(=O)c2ccsc2)CC1,338.06386,[M-H]-,20.0,test,Cn1ccnc1S(=O)(=O)C1CCN(C(=O)c2ccsc2)CC1 +510264,CC(C)(C)n1nc2c(c1NC(=O)c1cccs1)CS(=O)(=O)C2,338.06386,[M-H]-,20.0,test,CC(C)(C)n1nc2c(c1NC(=O)c1cccs1)CS(=O)(=O)C2 +510265,CC(C)(C)n1nc2c(c1NC(=O)c1cccs1)CS(=O)(=O)C2,338.06386,[M-H]-,20.0,test,CC(C)(C)n1nc2c(c1NC(=O)c1cccs1)CS(=O)(=O)C2 +510266,CC(C)(C)n1nc2c(c1NC(=O)c1cccs1)CS(=O)(=O)C2,338.06386,[M-H]-,60.0,test,CC(C)(C)n1nc2c(c1NC(=O)c1cccs1)CS(=O)(=O)C2 +510267,CC(C)(C)n1nc2c(c1NC(=O)c1cccs1)CS(=O)(=O)C2,338.06386,[M-H]-,30.0,test,CC(C)(C)n1nc2c(c1NC(=O)c1cccs1)CS(=O)(=O)C2 +510268,CC(C)(C)n1nc2c(c1NC(=O)c1cccs1)CS(=O)(=O)C2,338.06386,[M-H]-,20.0,test,CC(C)(C)n1nc2c(c1NC(=O)c1cccs1)CS(=O)(=O)C2 +510269,CC(C)(C)n1nc2c(c1NC(=O)c1cccs1)CS(=O)(=O)C2,338.06386,[M-H]-,20.0,test,CC(C)(C)n1nc2c(c1NC(=O)c1cccs1)CS(=O)(=O)C2 +510270,CC(C)(C)n1nc2c(c1NC(=O)c1cccs1)CS(=O)(=O)C2,338.06386,[M-H]-,30.0,test,CC(C)(C)n1nc2c(c1NC(=O)c1cccs1)CS(=O)(=O)C2 +510271,CC(C)(C)n1nc2c(c1NC(=O)c1cccs1)CS(=O)(=O)C2,338.06386,[M-H]-,60.0,test,CC(C)(C)n1nc2c(c1NC(=O)c1cccs1)CS(=O)(=O)C2 +510272,CC(C)(C)n1nc2c(c1NC(=O)c1cccs1)CS(=O)(=O)C2,374.04053,[M+Cl]-,20.0,test,CC(C)(C)n1nc2c(c1NC(=O)c1cccs1)CS(=O)(=O)C2 +510273,CC(C)(C)n1nc2c(c1NC(=O)c1cccs1)CS(=O)(=O)C2,374.04053,[M+Cl]-,20.0,test,CC(C)(C)n1nc2c(c1NC(=O)c1cccs1)CS(=O)(=O)C2 +510274,CC(C)(C)n1nc2c(c1NC(=O)c1cccs1)CS(=O)(=O)C2,374.04053,[M+Cl]-,60.0,test,CC(C)(C)n1nc2c(c1NC(=O)c1cccs1)CS(=O)(=O)C2 +510275,CC(C)(C)n1nc2c(c1NC(=O)c1cccs1)CS(=O)(=O)C2,374.04053,[M+Cl]-,30.0,test,CC(C)(C)n1nc2c(c1NC(=O)c1cccs1)CS(=O)(=O)C2 +510276,CC(C)(C)n1nc2c(c1NC(=O)c1cccs1)CS(=O)(=O)C2,374.04053,[M+Cl]-,20.0,test,CC(C)(C)n1nc2c(c1NC(=O)c1cccs1)CS(=O)(=O)C2 +510277,Cc1cc(C)nc(OC2CCN(S(=O)(=O)c3cccs3)C2)n1,340.07841,[M+H]+,20.0,test,Cc1cc(C)nc(OC2CCN(S(=O)(=O)c3cccs3)C2)n1 +510278,Cc1cc(C)nc(OC2CCN(S(=O)(=O)c3cccs3)C2)n1,340.07841,[M+H]+,20.0,test,Cc1cc(C)nc(OC2CCN(S(=O)(=O)c3cccs3)C2)n1 +510279,Cc1cc(C)nc(OC2CCN(S(=O)(=O)c3cccs3)C2)n1,340.07841,[M+H]+,60.0,test,Cc1cc(C)nc(OC2CCN(S(=O)(=O)c3cccs3)C2)n1 +510280,Cc1cc(C)nc(OC2CCN(S(=O)(=O)c3cccs3)C2)n1,340.07841,[M+H]+,30.0,test,Cc1cc(C)nc(OC2CCN(S(=O)(=O)c3cccs3)C2)n1 +510281,Cc1cc(C)nc(OC2CCN(S(=O)(=O)c3cccs3)C2)n1,340.07841,[M+H]+,20.0,test,Cc1cc(C)nc(OC2CCN(S(=O)(=O)c3cccs3)C2)n1 +510282,Cc1cc(C)nc(OC2CCN(S(=O)(=O)c3cccs3)C2)n1,340.07841,[M+H]+,60.0,test,Cc1cc(C)nc(OC2CCN(S(=O)(=O)c3cccs3)C2)n1 +510283,Cc1cc(C)nc(OC2CCN(S(=O)(=O)c3cccs3)C2)n1,340.07841,[M+H]+,30.0,test,Cc1cc(C)nc(OC2CCN(S(=O)(=O)c3cccs3)C2)n1 +510284,Cc1cc(C)nc(OC2CCN(S(=O)(=O)c3cccs3)C2)n1,340.07841,[M+H]+,20.0,test,Cc1cc(C)nc(OC2CCN(S(=O)(=O)c3cccs3)C2)n1 +510285,Cc1ccc(OC2CCCN(S(=O)(=O)c3cccs3)C2)nn1,340.07841,[M+H]+,20.0,test,Cc1ccc(OC2CCCN(S(=O)(=O)c3cccs3)C2)nn1 +510286,Cc1ccc(OC2CCCN(S(=O)(=O)c3cccs3)C2)nn1,340.07841,[M+H]+,20.0,test,Cc1ccc(OC2CCCN(S(=O)(=O)c3cccs3)C2)nn1 +510287,Cc1ccc(OC2CCCN(S(=O)(=O)c3cccs3)C2)nn1,340.07841,[M+H]+,60.0,test,Cc1ccc(OC2CCCN(S(=O)(=O)c3cccs3)C2)nn1 +510288,Cc1ccc(OC2CCCN(S(=O)(=O)c3cccs3)C2)nn1,340.07841,[M+H]+,15.0,test,Cc1ccc(OC2CCCN(S(=O)(=O)c3cccs3)C2)nn1 +510289,Cc1ccc(OC2CCCN(S(=O)(=O)c3cccs3)C2)nn1,340.07841,[M+H]+,20.0,test,Cc1ccc(OC2CCCN(S(=O)(=O)c3cccs3)C2)nn1 +510290,Cc1ccc(OC2CCCN(S(=O)(=O)c3cccs3)C2)nn1,340.07841,[M+H]+,60.0,test,Cc1ccc(OC2CCCN(S(=O)(=O)c3cccs3)C2)nn1 +510291,Cc1ccc(OC2CCCN(S(=O)(=O)c3cccs3)C2)nn1,340.07841,[M+H]+,15.0,test,Cc1ccc(OC2CCCN(S(=O)(=O)c3cccs3)C2)nn1 +510292,Cc1ccc(OC2CCCN(S(=O)(=O)c3cccs3)C2)nn1,340.07841,[M+H]+,20.0,test,Cc1ccc(OC2CCCN(S(=O)(=O)c3cccs3)C2)nn1 +510293,Cc1ccc(S(=O)(=O)N2CCCC(Oc3ncccn3)C2)s1,340.07841,[M+H]+,20.0,test,Cc1ccc(S(=O)(=O)N2CCCC(Oc3ncccn3)C2)s1 +510294,Cc1ccc(S(=O)(=O)N2CCCC(Oc3ncccn3)C2)s1,340.07841,[M+H]+,20.0,test,Cc1ccc(S(=O)(=O)N2CCCC(Oc3ncccn3)C2)s1 +510295,Cc1ccc(S(=O)(=O)N2CCCC(Oc3ncccn3)C2)s1,340.07841,[M+H]+,30.0,test,Cc1ccc(S(=O)(=O)N2CCCC(Oc3ncccn3)C2)s1 +510296,Cc1ccc(S(=O)(=O)N2CCCC(Oc3ncccn3)C2)s1,340.07841,[M+H]+,60.0,test,Cc1ccc(S(=O)(=O)N2CCCC(Oc3ncccn3)C2)s1 +510297,Cc1ccc(S(=O)(=O)N2CCCC(Oc3ncccn3)C2)s1,340.07841,[M+H]+,15.0,test,Cc1ccc(S(=O)(=O)N2CCCC(Oc3ncccn3)C2)s1 +510298,Cc1ccc(S(=O)(=O)N2CCCC(Oc3ncccn3)C2)s1,340.07841,[M+H]+,20.0,test,Cc1ccc(S(=O)(=O)N2CCCC(Oc3ncccn3)C2)s1 +510299,Cc1ccc(S(=O)(=O)N2CCCC(Oc3ncccn3)C2)s1,340.07841,[M+H]+,60.0,test,Cc1ccc(S(=O)(=O)N2CCCC(Oc3ncccn3)C2)s1 +510300,Cc1ccc(S(=O)(=O)N2CCCC(Oc3ncccn3)C2)s1,340.07841,[M+H]+,20.0,test,Cc1ccc(S(=O)(=O)N2CCCC(Oc3ncccn3)C2)s1 +510301,Cc1ccc(S(=O)(=O)N2CCCC(Oc3ncccn3)C2)s1,362.06035,[M+Na]+,20.0,test,Cc1ccc(S(=O)(=O)N2CCCC(Oc3ncccn3)C2)s1 +510302,Cc1ccc(S(=O)(=O)N2CCCC(Oc3ncccn3)C2)s1,362.06035,[M+Na]+,20.0,test,Cc1ccc(S(=O)(=O)N2CCCC(Oc3ncccn3)C2)s1 +510303,Cc1ccc(S(=O)(=O)N2CCCC(Oc3ncccn3)C2)s1,362.06035,[M+Na]+,45.0,test,Cc1ccc(S(=O)(=O)N2CCCC(Oc3ncccn3)C2)s1 +510304,Cc1ccc(S(=O)(=O)N2CCCC(Oc3ncccn3)C2)s1,362.06035,[M+Na]+,60.0,test,Cc1ccc(S(=O)(=O)N2CCCC(Oc3ncccn3)C2)s1 +510305,Cc1ccc(S(=O)(=O)N2CCCC(Oc3ncccn3)C2)s1,362.06035,[M+Na]+,20.0,test,Cc1ccc(S(=O)(=O)N2CCCC(Oc3ncccn3)C2)s1 +510306,CC(C)(C)n1nc2c(c1NC(=O)c1cccs1)CS(=O)(=O)C2,340.07841,[M+H]+,20.0,test,CC(C)(C)n1nc2c(c1NC(=O)c1cccs1)CS(=O)(=O)C2 +510307,CC(C)(C)n1nc2c(c1NC(=O)c1cccs1)CS(=O)(=O)C2,340.07841,[M+H]+,20.0,test,CC(C)(C)n1nc2c(c1NC(=O)c1cccs1)CS(=O)(=O)C2 +510308,CC(C)(C)n1nc2c(c1NC(=O)c1cccs1)CS(=O)(=O)C2,340.07841,[M+H]+,60.0,test,CC(C)(C)n1nc2c(c1NC(=O)c1cccs1)CS(=O)(=O)C2 +510309,CC(C)(C)n1nc2c(c1NC(=O)c1cccs1)CS(=O)(=O)C2,340.07841,[M+H]+,15.0,test,CC(C)(C)n1nc2c(c1NC(=O)c1cccs1)CS(=O)(=O)C2 +510310,CC(C)(C)n1nc2c(c1NC(=O)c1cccs1)CS(=O)(=O)C2,340.07841,[M+H]+,20.0,test,CC(C)(C)n1nc2c(c1NC(=O)c1cccs1)CS(=O)(=O)C2 +510311,Cn1ccnc1S(=O)(=O)C1CCN(C(=O)c2ccsc2)CC1,340.07841,[M+H]+,20.0,test,Cn1ccnc1S(=O)(=O)C1CCN(C(=O)c2ccsc2)CC1 +510312,Cn1ccnc1S(=O)(=O)C1CCN(C(=O)c2ccsc2)CC1,340.07841,[M+H]+,20.0,test,Cn1ccnc1S(=O)(=O)C1CCN(C(=O)c2ccsc2)CC1 +510313,Cn1ccnc1S(=O)(=O)C1CCN(C(=O)c2ccsc2)CC1,340.07841,[M+H]+,60.0,test,Cn1ccnc1S(=O)(=O)C1CCN(C(=O)c2ccsc2)CC1 +510314,Cn1ccnc1S(=O)(=O)C1CCN(C(=O)c2ccsc2)CC1,340.07841,[M+H]+,30.0,test,Cn1ccnc1S(=O)(=O)C1CCN(C(=O)c2ccsc2)CC1 +510315,Cn1ccnc1S(=O)(=O)C1CCN(C(=O)c2ccsc2)CC1,340.07841,[M+H]+,20.0,test,Cn1ccnc1S(=O)(=O)C1CCN(C(=O)c2ccsc2)CC1 +510316,Cn1ccnc1S(=O)(=O)C1CCN(C(=O)c2ccsc2)CC1,340.07841,[M+H]+,60.0,test,Cn1ccnc1S(=O)(=O)C1CCN(C(=O)c2ccsc2)CC1 +510317,Cn1ccnc1S(=O)(=O)C1CCN(C(=O)c2ccsc2)CC1,340.07841,[M+H]+,30.0,test,Cn1ccnc1S(=O)(=O)C1CCN(C(=O)c2ccsc2)CC1 +510318,Cn1ccnc1S(=O)(=O)C1CCN(C(=O)c2ccsc2)CC1,340.07841,[M+H]+,20.0,test,Cn1ccnc1S(=O)(=O)C1CCN(C(=O)c2ccsc2)CC1 +510319,NCC(=O)N1C[C@H](NC(=O)c2ccccc2)C[C@H]1C(=O)O,290.11463,[M-H]-,20.0,test,NCC(=O)N1C[C@H](NC(=O)c2ccccc2)C[C@H]1C(=O)O +510320,NCC(=O)N1C[C@H](NC(=O)c2ccccc2)C[C@H]1C(=O)O,290.11463,[M-H]-,20.0,test,NCC(=O)N1C[C@H](NC(=O)c2ccccc2)C[C@H]1C(=O)O +510321,NCC(=O)N1C[C@H](NC(=O)c2ccccc2)C[C@H]1C(=O)O,290.11463,[M-H]-,60.0,test,NCC(=O)N1C[C@H](NC(=O)c2ccccc2)C[C@H]1C(=O)O +510322,NCC(=O)N1C[C@H](NC(=O)c2ccccc2)C[C@H]1C(=O)O,290.11463,[M-H]-,30.0,test,NCC(=O)N1C[C@H](NC(=O)c2ccccc2)C[C@H]1C(=O)O +510323,NCC(=O)N1C[C@H](NC(=O)c2ccccc2)C[C@H]1C(=O)O,290.11463,[M-H]-,20.0,test,NCC(=O)N1C[C@H](NC(=O)c2ccccc2)C[C@H]1C(=O)O +510324,NCC(=O)N1C[C@H](NC(=O)c2ccccc2)C[C@H]1C(=O)O,292.12918,[M+H]+,20.0,test,NCC(=O)N1C[C@H](NC(=O)c2ccccc2)C[C@H]1C(=O)O +510325,NCC(=O)N1C[C@H](NC(=O)c2ccccc2)C[C@H]1C(=O)O,292.12918,[M+H]+,20.0,test,NCC(=O)N1C[C@H](NC(=O)c2ccccc2)C[C@H]1C(=O)O +510326,NCC(=O)N1C[C@H](NC(=O)c2ccccc2)C[C@H]1C(=O)O,292.12918,[M+H]+,60.0,test,NCC(=O)N1C[C@H](NC(=O)c2ccccc2)C[C@H]1C(=O)O +510327,NCC(=O)N1C[C@H](NC(=O)c2ccccc2)C[C@H]1C(=O)O,292.12918,[M+H]+,30.0,test,NCC(=O)N1C[C@H](NC(=O)c2ccccc2)C[C@H]1C(=O)O +510328,NCC(=O)N1C[C@H](NC(=O)c2ccccc2)C[C@H]1C(=O)O,292.12918,[M+H]+,20.0,test,NCC(=O)N1C[C@H](NC(=O)c2ccccc2)C[C@H]1C(=O)O +510329,NCC(=O)N1C[C@H](NC(=O)c2ccccc2)C[C@H]1C(=O)O,292.12918,[M+H]+,60.0,test,NCC(=O)N1C[C@H](NC(=O)c2ccccc2)C[C@H]1C(=O)O +510330,NCC(=O)N1C[C@H](NC(=O)c2ccccc2)C[C@H]1C(=O)O,292.12918,[M+H]+,30.0,test,NCC(=O)N1C[C@H](NC(=O)c2ccccc2)C[C@H]1C(=O)O +510331,NCC(=O)N1C[C@H](NC(=O)c2ccccc2)C[C@H]1C(=O)O,292.12918,[M+H]+,20.0,test,NCC(=O)N1C[C@H](NC(=O)c2ccccc2)C[C@H]1C(=O)O +510332,NC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1,292.12918,[M+H]+,20.0,test,NC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1 +510333,NC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1,292.12918,[M+H]+,20.0,test,NC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1 +510334,NC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1,292.12918,[M+H]+,60.0,test,NC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1 +510335,NC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1,292.12918,[M+H]+,30.0,test,NC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1 +510336,NC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1,292.12918,[M+H]+,20.0,test,NC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1 +510337,NC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1,292.12918,[M+H]+,30.0,test,NC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1 +510338,NC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1,292.12918,[M+H]+,20.0,test,NC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1 +510339,NC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1,292.12918,[M+H]+,60.0,test,NC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1 +510340,CCC(=O)NC(C)C(=O)Nc1cccc(-c2n[nH]c(=O)[nH]2)c1,302.12586,[M-H]-,20.0,test,CCC(=O)NC(C)C(=O)Nc1cccc(-c2n[nH]c(=O)[nH]2)c1 +510341,CCC(=O)NC(C)C(=O)Nc1cccc(-c2n[nH]c(=O)[nH]2)c1,302.12586,[M-H]-,20.0,test,CCC(=O)NC(C)C(=O)Nc1cccc(-c2n[nH]c(=O)[nH]2)c1 +510342,CCC(=O)NC(C)C(=O)Nc1cccc(-c2n[nH]c(=O)[nH]2)c1,302.12586,[M-H]-,60.0,test,CCC(=O)NC(C)C(=O)Nc1cccc(-c2n[nH]c(=O)[nH]2)c1 +510343,CCC(=O)NC(C)C(=O)Nc1cccc(-c2n[nH]c(=O)[nH]2)c1,302.12586,[M-H]-,30.0,test,CCC(=O)NC(C)C(=O)Nc1cccc(-c2n[nH]c(=O)[nH]2)c1 +510344,CCC(=O)NC(C)C(=O)Nc1cccc(-c2n[nH]c(=O)[nH]2)c1,302.12586,[M-H]-,20.0,test,CCC(=O)NC(C)C(=O)Nc1cccc(-c2n[nH]c(=O)[nH]2)c1 +510345,CCC(=O)NC(C)C(=O)Nc1cccc(-c2n[nH]c(=O)[nH]2)c1,302.12586,[M-H]-,60.0,test,CCC(=O)NC(C)C(=O)Nc1cccc(-c2n[nH]c(=O)[nH]2)c1 +510346,CCC(=O)NC(C)C(=O)Nc1cccc(-c2n[nH]c(=O)[nH]2)c1,302.12586,[M-H]-,30.0,test,CCC(=O)NC(C)C(=O)Nc1cccc(-c2n[nH]c(=O)[nH]2)c1 +510347,CCC(=O)NC(C)C(=O)Nc1cccc(-c2n[nH]c(=O)[nH]2)c1,302.12586,[M-H]-,20.0,test,CCC(=O)NC(C)C(=O)Nc1cccc(-c2n[nH]c(=O)[nH]2)c1 +510348,CCC(=O)NC(C)C(=O)Nc1cccc(-c2n[nH]c(=O)[nH]2)c1,348.13134,[M+FA]-,20.0,test,CCC(=O)NC(C)C(=O)Nc1cccc(-c2n[nH]c(=O)[nH]2)c1 +510349,CCC(=O)NC(C)C(=O)Nc1cccc(-c2n[nH]c(=O)[nH]2)c1,348.13134,[M+FA]-,20.0,test,CCC(=O)NC(C)C(=O)Nc1cccc(-c2n[nH]c(=O)[nH]2)c1 +510350,CCC(=O)NC(C)C(=O)Nc1cccc(-c2n[nH]c(=O)[nH]2)c1,348.13134,[M+FA]-,60.0,test,CCC(=O)NC(C)C(=O)Nc1cccc(-c2n[nH]c(=O)[nH]2)c1 +510351,CCC(=O)NC(C)C(=O)Nc1cccc(-c2n[nH]c(=O)[nH]2)c1,348.13134,[M+FA]-,15.0,test,CCC(=O)NC(C)C(=O)Nc1cccc(-c2n[nH]c(=O)[nH]2)c1 +510352,CCC(=O)NC(C)C(=O)Nc1cccc(-c2n[nH]c(=O)[nH]2)c1,348.13134,[M+FA]-,20.0,test,CCC(=O)NC(C)C(=O)Nc1cccc(-c2n[nH]c(=O)[nH]2)c1 +510353,CCC(=O)NC(C)C(=O)Nc1cccc(-c2n[nH]c(=O)[nH]2)c1,304.14042,[M+H]+,20.0,test,CCC(=O)NC(C)C(=O)Nc1cccc(-c2n[nH]c(=O)[nH]2)c1 +510354,CCC(=O)NC(C)C(=O)Nc1cccc(-c2n[nH]c(=O)[nH]2)c1,304.14042,[M+H]+,20.0,test,CCC(=O)NC(C)C(=O)Nc1cccc(-c2n[nH]c(=O)[nH]2)c1 +510355,CCC(=O)NC(C)C(=O)Nc1cccc(-c2n[nH]c(=O)[nH]2)c1,304.14042,[M+H]+,60.0,test,CCC(=O)NC(C)C(=O)Nc1cccc(-c2n[nH]c(=O)[nH]2)c1 +510356,CCC(=O)NC(C)C(=O)Nc1cccc(-c2n[nH]c(=O)[nH]2)c1,304.14042,[M+H]+,15.0,test,CCC(=O)NC(C)C(=O)Nc1cccc(-c2n[nH]c(=O)[nH]2)c1 +510357,CCC(=O)NC(C)C(=O)Nc1cccc(-c2n[nH]c(=O)[nH]2)c1,304.14042,[M+H]+,20.0,test,CCC(=O)NC(C)C(=O)Nc1cccc(-c2n[nH]c(=O)[nH]2)c1 +510358,CCC(=O)NC(C)C(=O)Nc1cccc(-c2n[nH]c(=O)[nH]2)c1,304.14042,[M+H]+,20.0,test,CCC(=O)NC(C)C(=O)Nc1cccc(-c2n[nH]c(=O)[nH]2)c1 +510359,CCC(=O)NC(C)C(=O)Nc1cccc(-c2n[nH]c(=O)[nH]2)c1,304.14042,[M+H]+,20.0,test,CCC(=O)NC(C)C(=O)Nc1cccc(-c2n[nH]c(=O)[nH]2)c1 +510360,CCC(=O)NC(C)C(=O)Nc1cccc(-c2n[nH]c(=O)[nH]2)c1,304.14042,[M+H]+,60.0,test,CCC(=O)NC(C)C(=O)Nc1cccc(-c2n[nH]c(=O)[nH]2)c1 +510361,CCC(=O)NC(C)C(=O)Nc1cccc(-c2n[nH]c(=O)[nH]2)c1,304.14042,[M+H]+,15.0,test,CCC(=O)NC(C)C(=O)Nc1cccc(-c2n[nH]c(=O)[nH]2)c1 +510362,CCC(=O)NC(C)C(=O)Nc1cccc(-c2n[nH]c(=O)[nH]2)c1,304.14042,[M+H]+,20.0,test,CCC(=O)NC(C)C(=O)Nc1cccc(-c2n[nH]c(=O)[nH]2)c1 +510363,CCn1cc(C(=O)O)c(=O)c2cnc(N3CCNCC3)nc21,304.14042,[M+H]+,20.0,test,CCn1cc(C(=O)O)c(=O)c2cnc(N3CCNCC3)nc21 +510364,CCn1cc(C(=O)O)c(=O)c2cnc(N3CCNCC3)nc21,304.14042,[M+H]+,20.0,test,CCn1cc(C(=O)O)c(=O)c2cnc(N3CCNCC3)nc21 +510365,CCn1cc(C(=O)O)c(=O)c2cnc(N3CCNCC3)nc21,304.14042,[M+H]+,60.0,test,CCn1cc(C(=O)O)c(=O)c2cnc(N3CCNCC3)nc21 +510366,CCn1cc(C(=O)O)c(=O)c2cnc(N3CCNCC3)nc21,304.14042,[M+H]+,20.0,test,CCn1cc(C(=O)O)c(=O)c2cnc(N3CCNCC3)nc21 +510367,CCn1cc(C(=O)O)c(=O)c2cnc(N3CCNCC3)nc21,304.14042,[M+H]+,45.0,test,CCn1cc(C(=O)O)c(=O)c2cnc(N3CCNCC3)nc21 +510368,CCn1cc(C(=O)O)c(=O)c2cnc(N3CCNCC3)nc21,304.14042,[M+H]+,20.0,test,CCn1cc(C(=O)O)c(=O)c2cnc(N3CCNCC3)nc21 +510369,CCn1cc(C(=O)O)c(=O)c2cnc(N3CCNCC3)nc21,304.14042,[M+H]+,20.0,test,CCn1cc(C(=O)O)c(=O)c2cnc(N3CCNCC3)nc21 +510370,CCn1cc(C(=O)O)c(=O)c2cnc(N3CCNCC3)nc21,304.14042,[M+H]+,60.0,test,CCn1cc(C(=O)O)c(=O)c2cnc(N3CCNCC3)nc21 +510371,CCn1cc(C(=O)O)c(=O)c2cnc(N3CCNCC3)nc21,304.14042,[M+H]+,30.0,test,CCn1cc(C(=O)O)c(=O)c2cnc(N3CCNCC3)nc21 +510372,CCn1cc(C(=O)O)c(=O)c2cnc(N3CCNCC3)nc21,304.14042,[M+H]+,20.0,test,CCn1cc(C(=O)O)c(=O)c2cnc(N3CCNCC3)nc21 +510373,CCn1cc(C(=O)O)c(=O)c2cnc(N3CCNCC3)nc21,304.14042,[M+H]+,60.0,test,CCn1cc(C(=O)O)c(=O)c2cnc(N3CCNCC3)nc21 +510374,CCn1cc(C(=O)O)c(=O)c2cnc(N3CCNCC3)nc21,304.14042,[M+H]+,30.0,test,CCn1cc(C(=O)O)c(=O)c2cnc(N3CCNCC3)nc21 +510375,CCn1cc(C(=O)O)c(=O)c2cnc(N3CCNCC3)nc21,304.14042,[M+H]+,20.0,test,CCn1cc(C(=O)O)c(=O)c2cnc(N3CCNCC3)nc21 +510376,COc1nn(C)cc1C(=O)NCC(=O)NCc1cnccc1,302.12586,[M-H]-,20.0,test,COc1nn(C)cc1C(=O)NCC(=O)NCc1cccnc1 +510377,COc1nn(C)cc1C(=O)NCC(=O)NCc1cnccc1,302.12586,[M-H]-,20.0,test,COc1nn(C)cc1C(=O)NCC(=O)NCc1cccnc1 +510378,COc1nn(C)cc1C(=O)NCC(=O)NCc1cnccc1,302.12586,[M-H]-,30.0,test,COc1nn(C)cc1C(=O)NCC(=O)NCc1cccnc1 +510379,COc1nn(C)cc1C(=O)NCC(=O)NCc1cnccc1,302.12586,[M-H]-,20.0,test,COc1nn(C)cc1C(=O)NCC(=O)NCc1cccnc1 +510380,COc1nn(C)cc1C(=O)NCC(=O)NCc1cnccc1,348.13134,[M+FA]-,20.0,test,COc1nn(C)cc1C(=O)NCC(=O)NCc1cccnc1 +510381,COc1nn(C)cc1C(=O)NCC(=O)NCc1cnccc1,348.13134,[M+FA]-,20.0,test,COc1nn(C)cc1C(=O)NCC(=O)NCc1cccnc1 +510382,COc1nn(C)cc1C(=O)NCC(=O)NCc1cnccc1,348.13134,[M+FA]-,60.0,test,COc1nn(C)cc1C(=O)NCC(=O)NCc1cccnc1 +510383,COc1nn(C)cc1C(=O)NCC(=O)NCc1cnccc1,348.13134,[M+FA]-,15.0,test,COc1nn(C)cc1C(=O)NCC(=O)NCc1cccnc1 +510384,COc1nn(C)cc1C(=O)NCC(=O)NCc1cnccc1,348.13134,[M+FA]-,20.0,test,COc1nn(C)cc1C(=O)NCC(=O)NCc1cccnc1 +510385,COc1nn(C)cc1C(=O)NCC(=O)NCc1cnccc1,304.14042,[M+H]+,15.0,test,COc1nn(C)cc1C(=O)NCC(=O)NCc1cccnc1 +510386,COc1nn(C)cc1C(=O)NCC(=O)NCc1cnccc1,304.14042,[M+H]+,15.0,test,COc1nn(C)cc1C(=O)NCC(=O)NCc1cccnc1 +510387,COc1nn(C)cc1C(=O)NCC(=O)NCc1cnccc1,304.14042,[M+H]+,20.0,test,COc1nn(C)cc1C(=O)NCC(=O)NCc1cccnc1 +510388,COc1nn(C)cc1C(=O)NCC(=O)NCc1cnccc1,304.14042,[M+H]+,60.0,test,COc1nn(C)cc1C(=O)NCC(=O)NCc1cccnc1 +510389,COc1nn(C)cc1C(=O)NCC(=O)NCc1cnccc1,304.14042,[M+H]+,15.0,test,COc1nn(C)cc1C(=O)NCC(=O)NCc1cccnc1 +510390,COc1nc(OC)nc(N2CC(COc3cccnc3)C2)n1,304.14042,[M+H]+,20.0,test,COc1nc(OC)nc(N2CC(COc3cccnc3)C2)n1 +510391,COc1nc(OC)nc(N2CC(COc3cccnc3)C2)n1,304.14042,[M+H]+,20.0,test,COc1nc(OC)nc(N2CC(COc3cccnc3)C2)n1 +510392,COc1nc(OC)nc(N2CC(COc3cccnc3)C2)n1,304.14042,[M+H]+,45.0,test,COc1nc(OC)nc(N2CC(COc3cccnc3)C2)n1 +510393,COc1nc(OC)nc(N2CC(COc3cccnc3)C2)n1,304.14042,[M+H]+,60.0,test,COc1nc(OC)nc(N2CC(COc3cccnc3)C2)n1 +510394,COc1nc(OC)nc(N2CC(COc3cccnc3)C2)n1,304.14042,[M+H]+,20.0,test,COc1nc(OC)nc(N2CC(COc3cccnc3)C2)n1 +510395,COc1nc(OC)nc(N2CC(COc3cccnc3)C2)n1,304.14042,[M+H]+,20.0,test,COc1nc(OC)nc(N2CC(COc3cccnc3)C2)n1 +510396,COc1nc(OC)nc(N2CC(COc3cccnc3)C2)n1,304.14042,[M+H]+,60.0,test,COc1nc(OC)nc(N2CC(COc3cccnc3)C2)n1 +510397,COc1nc(OC)nc(N2CC(COc3cccnc3)C2)n1,304.14042,[M+H]+,45.0,test,COc1nc(OC)nc(N2CC(COc3cccnc3)C2)n1 +510398,Cc1cn2c3c(=O)[nH]c(=O)n(C)c3nc2n1CC1CCCO1,304.14042,[M+H]+,20.0,test,Cc1cn2c3c(=O)[nH]c(=O)n(C)c3nc2n1CC1CCCO1 +510399,Cc1cn2c3c(=O)[nH]c(=O)n(C)c3nc2n1CC1CCCO1,304.14042,[M+H]+,20.0,test,Cc1cn2c3c(=O)[nH]c(=O)n(C)c3nc2n1CC1CCCO1 +510400,Cc1cn2c3c(=O)[nH]c(=O)n(C)c3nc2n1CC1CCCO1,304.14042,[M+H]+,45.0,test,Cc1cn2c3c(=O)[nH]c(=O)n(C)c3nc2n1CC1CCCO1 +510401,Cc1cn2c3c(=O)[nH]c(=O)n(C)c3nc2n1CC1CCCO1,304.14042,[M+H]+,60.0,test,Cc1cn2c3c(=O)[nH]c(=O)n(C)c3nc2n1CC1CCCO1 +510402,Cc1cn2c3c(=O)[nH]c(=O)n(C)c3nc2n1CC1CCCO1,304.14042,[M+H]+,20.0,test,Cc1cn2c3c(=O)[nH]c(=O)n(C)c3nc2n1CC1CCCO1 +510403,Cc1cn2c3c(=O)[nH]c(=O)n(C)c3nc2n1CC1CCCO1,326.12236,[M+Na]+,20.0,test,Cc1cn2c3c(=O)[nH]c(=O)n(C)c3nc2n1CC1CCCO1 +510404,Cc1cn2c3c(=O)[nH]c(=O)n(C)c3nc2n1CC1CCCO1,326.12236,[M+Na]+,20.0,test,Cc1cn2c3c(=O)[nH]c(=O)n(C)c3nc2n1CC1CCCO1 +510405,Cc1cn2c3c(=O)[nH]c(=O)n(C)c3nc2n1CC1CCCO1,326.12236,[M+Na]+,60.0,test,Cc1cn2c3c(=O)[nH]c(=O)n(C)c3nc2n1CC1CCCO1 +510406,Cc1cn2c3c(=O)[nH]c(=O)n(C)c3nc2n1CC1CCCO1,326.12236,[M+Na]+,30.0,test,Cc1cn2c3c(=O)[nH]c(=O)n(C)c3nc2n1CC1CCCO1 +510407,Cc1cn2c3c(=O)[nH]c(=O)n(C)c3nc2n1CC1CCCO1,326.12236,[M+Na]+,20.0,test,Cc1cn2c3c(=O)[nH]c(=O)n(C)c3nc2n1CC1CCCO1 +510408,Cc1cn2c3c(=O)[nH]c(=O)n(C)c3nc2n1CC1CCCO1,326.12236,[M+Na]+,30.0,test,Cc1cn2c3c(=O)[nH]c(=O)n(C)c3nc2n1CC1CCCO1 +510409,Cc1cn2c3c(=O)[nH]c(=O)n(C)c3nc2n1CC1CCCO1,326.12236,[M+Na]+,20.0,test,Cc1cn2c3c(=O)[nH]c(=O)n(C)c3nc2n1CC1CCCO1 +510410,Cc1cn2c3c(=O)[nH]c(=O)n(C)c3nc2n1CC1CCCO1,326.12236,[M+Na]+,60.0,test,Cc1cn2c3c(=O)[nH]c(=O)n(C)c3nc2n1CC1CCCO1 +510411,CC(=O)Cn1c(C)c(C)n2c3c(=O)n(C)c(=O)n(C)c3nc12,304.14042,[M+H]+,20.0,test,CC(=O)Cn1c(C)c(C)n2c3c(=O)n(C)c(=O)n(C)c3nc12 +510412,CC(=O)Cn1c(C)c(C)n2c3c(=O)n(C)c(=O)n(C)c3nc12,304.14042,[M+H]+,20.0,test,CC(=O)Cn1c(C)c(C)n2c3c(=O)n(C)c(=O)n(C)c3nc12 +510413,CC(=O)Cn1c(C)c(C)n2c3c(=O)n(C)c(=O)n(C)c3nc12,304.14042,[M+H]+,45.0,test,CC(=O)Cn1c(C)c(C)n2c3c(=O)n(C)c(=O)n(C)c3nc12 +510414,CC(=O)Cn1c(C)c(C)n2c3c(=O)n(C)c(=O)n(C)c3nc12,304.14042,[M+H]+,60.0,test,CC(=O)Cn1c(C)c(C)n2c3c(=O)n(C)c(=O)n(C)c3nc12 +510415,CC(=O)Cn1c(C)c(C)n2c3c(=O)n(C)c(=O)n(C)c3nc12,304.14042,[M+H]+,20.0,test,CC(=O)Cn1c(C)c(C)n2c3c(=O)n(C)c(=O)n(C)c3nc12 +510416,COc1nn(C)cc1C(=O)N1CCC(Oc2cccnn2)C1,304.14042,[M+H]+,20.0,test,COc1nn(C)cc1C(=O)N1CCC(Oc2cccnn2)C1 +510417,COc1nn(C)cc1C(=O)N1CCC(Oc2cccnn2)C1,304.14042,[M+H]+,20.0,test,COc1nn(C)cc1C(=O)N1CCC(Oc2cccnn2)C1 +510418,COc1nn(C)cc1C(=O)N1CCC(Oc2cccnn2)C1,304.14042,[M+H]+,60.0,test,COc1nn(C)cc1C(=O)N1CCC(Oc2cccnn2)C1 +510419,COc1nn(C)cc1C(=O)N1CCC(Oc2cccnn2)C1,304.14042,[M+H]+,30.0,test,COc1nn(C)cc1C(=O)N1CCC(Oc2cccnn2)C1 +510420,COc1nn(C)cc1C(=O)N1CCC(Oc2cccnn2)C1,304.14042,[M+H]+,20.0,test,COc1nn(C)cc1C(=O)N1CCC(Oc2cccnn2)C1 +510421,COc1nn(C)cc1C(=O)N1CCC(Oc2cccnn2)C1,304.14042,[M+H]+,20.0,test,COc1nn(C)cc1C(=O)N1CCC(Oc2cccnn2)C1 +510422,COc1nn(C)cc1C(=O)N1CCC(Oc2cccnn2)C1,304.14042,[M+H]+,30.0,test,COc1nn(C)cc1C(=O)N1CCC(Oc2cccnn2)C1 +510423,COc1nn(C)cc1C(=O)N1CCC(Oc2cccnn2)C1,304.14042,[M+H]+,60.0,test,COc1nn(C)cc1C(=O)N1CCC(Oc2cccnn2)C1 +510424,c1csc(-c2nn3c(CN4CCCCCC4)nnc3s2)c1,320.09981,[M+H]+,20.0,test,c1csc(-c2nn3c(CN4CCCCCC4)nnc3s2)c1 +510425,c1csc(-c2nn3c(CN4CCCCCC4)nnc3s2)c1,320.09981,[M+H]+,20.0,test,c1csc(-c2nn3c(CN4CCCCCC4)nnc3s2)c1 +510426,c1csc(-c2nn3c(CN4CCCCCC4)nnc3s2)c1,320.09981,[M+H]+,30.0,test,c1csc(-c2nn3c(CN4CCCCCC4)nnc3s2)c1 +510427,c1csc(-c2nn3c(CN4CCCCCC4)nnc3s2)c1,320.09981,[M+H]+,60.0,test,c1csc(-c2nn3c(CN4CCCCCC4)nnc3s2)c1 +510428,c1csc(-c2nn3c(CN4CCCCCC4)nnc3s2)c1,320.09981,[M+H]+,15.0,test,c1csc(-c2nn3c(CN4CCCCCC4)nnc3s2)c1 +510429,c1csc(-c2nn3c(CN4CCCCCC4)nnc3s2)c1,320.09981,[M+H]+,20.0,test,c1csc(-c2nn3c(CN4CCCCCC4)nnc3s2)c1 +510430,c1csc(-c2nn3c(CN4CCCCCC4)nnc3s2)c1,320.09981,[M+H]+,60.0,test,c1csc(-c2nn3c(CN4CCCCCC4)nnc3s2)c1 +510431,c1csc(-c2nn3c(CN4CCCCCC4)nnc3s2)c1,320.09981,[M+H]+,20.0,test,c1csc(-c2nn3c(CN4CCCCCC4)nnc3s2)c1 +510432,CCN(C[C@@H](C)O)C(=O)c1cc2c(cc1)scc2,264.10528,[M+H]+,20.0,test,CCN(C[C@@H](C)O)C(=O)c1ccc2sccc2c1 +510433,CCN(C[C@@H](C)O)C(=O)c1cc2c(cc1)scc2,264.10528,[M+H]+,20.0,test,CCN(C[C@@H](C)O)C(=O)c1ccc2sccc2c1 +510434,CCN(C[C@@H](C)O)C(=O)c1cc2c(cc1)scc2,264.10528,[M+H]+,30.0,test,CCN(C[C@@H](C)O)C(=O)c1ccc2sccc2c1 +510435,CCN(C[C@@H](C)O)C(=O)c1cc2c(cc1)scc2,264.10528,[M+H]+,60.0,test,CCN(C[C@@H](C)O)C(=O)c1ccc2sccc2c1 +510436,CCN(C[C@@H](C)O)C(=O)c1cc2c(cc1)scc2,264.10528,[M+H]+,15.0,test,CCN(C[C@@H](C)O)C(=O)c1ccc2sccc2c1 +510437,CCN(C[C@@H](C)O)C(=O)c1cc2c(cc1)scc2,264.10528,[M+H]+,20.0,test,CCN(C[C@@H](C)O)C(=O)c1ccc2sccc2c1 +510438,CCN(C[C@@H](C)O)C(=O)c1cc2c(cc1)scc2,264.10528,[M+H]+,60.0,test,CCN(C[C@@H](C)O)C(=O)c1ccc2sccc2c1 +510439,CCN(C[C@@H](C)O)C(=O)c1cc2c(cc1)scc2,264.10528,[M+H]+,20.0,test,CCN(C[C@@H](C)O)C(=O)c1ccc2sccc2c1 +510440,CS(=O)(=O)c1ccc(CNC(=O)C2(C(=O)O)CC=CCC2)s1,342.04754,[M-H]-,20.0,test,CS(=O)(=O)c1ccc(CNC(=O)C2(C(=O)O)CC=CCC2)s1 +510441,CS(=O)(=O)c1ccc(CNC(=O)C2(C(=O)O)CC=CCC2)s1,342.04754,[M-H]-,20.0,test,CS(=O)(=O)c1ccc(CNC(=O)C2(C(=O)O)CC=CCC2)s1 +510442,CS(=O)(=O)c1ccc(CNC(=O)C2(C(=O)O)CC=CCC2)s1,342.04754,[M-H]-,60.0,test,CS(=O)(=O)c1ccc(CNC(=O)C2(C(=O)O)CC=CCC2)s1 +510443,CS(=O)(=O)c1ccc(CNC(=O)C2(C(=O)O)CC=CCC2)s1,342.04754,[M-H]-,15.0,test,CS(=O)(=O)c1ccc(CNC(=O)C2(C(=O)O)CC=CCC2)s1 +510444,CS(=O)(=O)c1ccc(CNC(=O)C2(C(=O)O)CC=CCC2)s1,342.04754,[M-H]-,20.0,test,CS(=O)(=O)c1ccc(CNC(=O)C2(C(=O)O)CC=CCC2)s1 +510445,CS(=O)(=O)c1ccc(CNC(=O)C2(C(=O)O)CC=CCC2)s1,344.06209,[M+H]+,20.0,test,CS(=O)(=O)c1ccc(CNC(=O)C2(C(=O)O)CC=CCC2)s1 +510446,CS(=O)(=O)c1ccc(CNC(=O)C2(C(=O)O)CC=CCC2)s1,344.06209,[M+H]+,20.0,test,CS(=O)(=O)c1ccc(CNC(=O)C2(C(=O)O)CC=CCC2)s1 +510447,CS(=O)(=O)c1ccc(CNC(=O)C2(C(=O)O)CC=CCC2)s1,344.06209,[M+H]+,60.0,test,CS(=O)(=O)c1ccc(CNC(=O)C2(C(=O)O)CC=CCC2)s1 +510448,CS(=O)(=O)c1ccc(CNC(=O)C2(C(=O)O)CC=CCC2)s1,344.06209,[M+H]+,30.0,test,CS(=O)(=O)c1ccc(CNC(=O)C2(C(=O)O)CC=CCC2)s1 +510449,CS(=O)(=O)c1ccc(CNC(=O)C2(C(=O)O)CC=CCC2)s1,344.06209,[M+H]+,20.0,test,CS(=O)(=O)c1ccc(CNC(=O)C2(C(=O)O)CC=CCC2)s1 +510450,N#CC(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1,340.10379,[M+FA]-,20.0,test,N#CC(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1 +510451,N#CC(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1,340.10379,[M+FA]-,20.0,test,N#CC(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1 +510452,N#CC(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1,340.10379,[M+FA]-,60.0,test,N#CC(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1 +510453,N#CC(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1,340.10379,[M+FA]-,15.0,test,N#CC(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1 +510454,N#CC(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1,340.10379,[M+FA]-,20.0,test,N#CC(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1 +510455,N#CC(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1,340.10379,[M+FA]-,60.0,test,N#CC(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1 +510456,N#CC(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1,340.10379,[M+FA]-,15.0,test,N#CC(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1 +510457,N#CC(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1,340.10379,[M+FA]-,20.0,test,N#CC(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1 +510458,CC(C)(C)OC(=O)N[C@@H](C(=O)O)c1ccc2c(c1)OCO2,294.09831,[M-H]-,20.0,test,CC(C)(C)OC(=O)N[C@@H](C(=O)O)c1ccc2c(c1)OCO2 +510459,CC(C)(C)OC(=O)N[C@@H](C(=O)O)c1ccc2c(c1)OCO2,294.09831,[M-H]-,20.0,test,CC(C)(C)OC(=O)N[C@@H](C(=O)O)c1ccc2c(c1)OCO2 +510460,CC(C)(C)OC(=O)N[C@@H](C(=O)O)c1ccc2c(c1)OCO2,294.09831,[M-H]-,60.0,test,CC(C)(C)OC(=O)N[C@@H](C(=O)O)c1ccc2c(c1)OCO2 +510461,CC(C)(C)OC(=O)N[C@@H](C(=O)O)c1ccc2c(c1)OCO2,294.09831,[M-H]-,15.0,test,CC(C)(C)OC(=O)N[C@@H](C(=O)O)c1ccc2c(c1)OCO2 +510462,CC(C)(C)OC(=O)N[C@@H](C(=O)O)c1ccc2c(c1)OCO2,294.09831,[M-H]-,20.0,test,CC(C)(C)OC(=O)N[C@@H](C(=O)O)c1ccc2c(c1)OCO2 +510463,OC[C@H]1O[C@@H](Oc2c[nH]c3ccccc23)[C@H](O)[C@@H](O)[C@@H]1O,340.10379,[M+FA]-,20.0,test,OC[C@H]1O[C@@H](Oc2c[nH]c3ccccc23)[C@H](O)[C@@H](O)[C@@H]1O +510464,OC[C@H]1O[C@@H](Oc2c[nH]c3ccccc23)[C@H](O)[C@@H](O)[C@@H]1O,340.10379,[M+FA]-,20.0,test,OC[C@H]1O[C@@H](Oc2c[nH]c3ccccc23)[C@H](O)[C@@H](O)[C@@H]1O +510465,OC[C@H]1O[C@@H](Oc2c[nH]c3ccccc23)[C@H](O)[C@@H](O)[C@@H]1O,340.10379,[M+FA]-,60.0,test,OC[C@H]1O[C@@H](Oc2c[nH]c3ccccc23)[C@H](O)[C@@H](O)[C@@H]1O +510466,OC[C@H]1O[C@@H](Oc2c[nH]c3ccccc23)[C@H](O)[C@@H](O)[C@@H]1O,340.10379,[M+FA]-,15.0,test,OC[C@H]1O[C@@H](Oc2c[nH]c3ccccc23)[C@H](O)[C@@H](O)[C@@H]1O +510467,OC[C@H]1O[C@@H](Oc2c[nH]c3ccccc23)[C@H](O)[C@@H](O)[C@@H]1O,340.10379,[M+FA]-,20.0,test,OC[C@H]1O[C@@H](Oc2c[nH]c3ccccc23)[C@H](O)[C@@H](O)[C@@H]1O +510468,N#CCc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O)cc1,356.0987,[M+FA]-,20.0,test,N#CCc1ccc(O)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +510469,N#CCc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O)cc1,356.0987,[M+FA]-,20.0,test,N#CCc1ccc(O)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +510470,N#CCc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O)cc1,356.0987,[M+FA]-,60.0,test,N#CCc1ccc(O)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +510471,N#CCc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O)cc1,356.0987,[M+FA]-,15.0,test,N#CCc1ccc(O)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +510472,N#CCc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O)cc1,356.0987,[M+FA]-,20.0,test,N#CCc1ccc(O)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +510473,CCCCN(CC)c1c2cc(Br)ccc2ncn1,308.07569,[M+H]+,20.0,test,CCCCN(CC)c1ncnc2ccc(Br)cc12 +510474,CCCCN(CC)c1c2cc(Br)ccc2ncn1,308.07569,[M+H]+,20.0,test,CCCCN(CC)c1ncnc2ccc(Br)cc12 +510475,CCCCN(CC)c1c2cc(Br)ccc2ncn1,308.07569,[M+H]+,60.0,test,CCCCN(CC)c1ncnc2ccc(Br)cc12 +510476,CCCCN(CC)c1c2cc(Br)ccc2ncn1,308.07569,[M+H]+,20.0,test,CCCCN(CC)c1ncnc2ccc(Br)cc12 +510477,CCCCN(CC)c1c2cc(Br)ccc2ncn1,308.07569,[M+H]+,45.0,test,CCCCN(CC)c1ncnc2ccc(Br)cc12 +510478,CCCCN(CC)c1ncnc2ccc(Br)cc12,308.07569,[M+H]+,20.0,test,CCCCN(CC)c1ncnc2ccc(Br)cc12 +510479,CCCCN(CC)c1ncnc2ccc(Br)cc12,308.07569,[M+H]+,20.0,test,CCCCN(CC)c1ncnc2ccc(Br)cc12 +510480,CCCCN(CC)c1ncnc2ccc(Br)cc12,308.07569,[M+H]+,45.0,test,CCCCN(CC)c1ncnc2ccc(Br)cc12 +510481,CCCCN(CC)c1ncnc2ccc(Br)cc12,308.07569,[M+H]+,60.0,test,CCCCN(CC)c1ncnc2ccc(Br)cc12 +510482,CCCCN(CC)c1ncnc2ccc(Br)cc12,308.07569,[M+H]+,20.0,test,CCCCN(CC)c1ncnc2ccc(Br)cc12 +510483,CCCCN(CC)c1ncnc2ccc(Br)cc12,308.07569,[M+H]+,20.0,test,CCCCN(CC)c1ncnc2ccc(Br)cc12 +510484,CCCCN(CC)c1ncnc2ccc(Br)cc12,308.07569,[M+H]+,45.0,test,CCCCN(CC)c1ncnc2ccc(Br)cc12 +510485,CCCCN(CC)c1ncnc2ccc(Br)cc12,308.07569,[M+H]+,60.0,test,CCCCN(CC)c1ncnc2ccc(Br)cc12 +510486,CC1(C)COC(C(C)(C)c2ccc(Br)cc2)=N1,296.06445,[M+H]+,20.0,test,CC1(C)COC(C(C)(C)c2ccc(Br)cc2)=N1 +510487,CC1(C)COC(C(C)(C)c2ccc(Br)cc2)=N1,296.06445,[M+H]+,20.0,test,CC1(C)COC(C(C)(C)c2ccc(Br)cc2)=N1 +510488,CC1(C)COC(C(C)(C)c2ccc(Br)cc2)=N1,296.06445,[M+H]+,45.0,test,CC1(C)COC(C(C)(C)c2ccc(Br)cc2)=N1 +510489,CC1(C)COC(C(C)(C)c2ccc(Br)cc2)=N1,296.06445,[M+H]+,60.0,test,CC1(C)COC(C(C)(C)c2ccc(Br)cc2)=N1 +510490,CC1(C)COC(C(C)(C)c2ccc(Br)cc2)=N1,296.06445,[M+H]+,20.0,test,CC1(C)COC(C(C)(C)c2ccc(Br)cc2)=N1 +510491,CC1(C)COC(C(C)(C)c2ccc(Br)cc2)=N1,296.06445,[M+H]+,20.0,test,CC1(C)COC(C(C)(C)c2ccc(Br)cc2)=N1 +510492,CC1(C)COC(C(C)(C)c2ccc(Br)cc2)=N1,296.06445,[M+H]+,45.0,test,CC1(C)COC(C(C)(C)c2ccc(Br)cc2)=N1 +510493,CC1(C)COC(C(C)(C)c2ccc(Br)cc2)=N1,296.06445,[M+H]+,60.0,test,CC1(C)COC(C(C)(C)c2ccc(Br)cc2)=N1 +510494,COc1cc(C(=O)NC2CCCC2)cc(OC)c1Br,372.04521,[M+FA]-,20.0,test,COc1cc(C(=O)NC2CCCC2)cc(OC)c1Br +510495,COc1cc(C(=O)NC2CCCC2)cc(OC)c1Br,372.04521,[M+FA]-,20.0,test,COc1cc(C(=O)NC2CCCC2)cc(OC)c1Br +510496,COc1cc(C(=O)NC2CCCC2)cc(OC)c1Br,372.04521,[M+FA]-,60.0,test,COc1cc(C(=O)NC2CCCC2)cc(OC)c1Br +510497,COc1cc(C(=O)NC2CCCC2)cc(OC)c1Br,372.04521,[M+FA]-,15.0,test,COc1cc(C(=O)NC2CCCC2)cc(OC)c1Br +510498,COc1cc(C(=O)NC2CCCC2)cc(OC)c1Br,372.04521,[M+FA]-,20.0,test,COc1cc(C(=O)NC2CCCC2)cc(OC)c1Br +510499,COc1cc(C(=O)NC2CCCC2)cc(OC)c1Br,328.05428,[M+H]+,20.0,test,COc1cc(C(=O)NC2CCCC2)cc(OC)c1Br +510500,COc1cc(C(=O)NC2CCCC2)cc(OC)c1Br,328.05428,[M+H]+,20.0,test,COc1cc(C(=O)NC2CCCC2)cc(OC)c1Br +510501,COc1cc(C(=O)NC2CCCC2)cc(OC)c1Br,328.05428,[M+H]+,60.0,test,COc1cc(C(=O)NC2CCCC2)cc(OC)c1Br +510502,COc1cc(C(=O)NC2CCCC2)cc(OC)c1Br,328.05428,[M+H]+,30.0,test,COc1cc(C(=O)NC2CCCC2)cc(OC)c1Br +510503,COc1cc(C(=O)NC2CCCC2)cc(OC)c1Br,328.05428,[M+H]+,20.0,test,COc1cc(C(=O)NC2CCCC2)cc(OC)c1Br +510504,COc1ccc(Br)c(C(=O)NCC2(O)CCCC2)c1,310.04372,[M+H-H2O]+,20.0,test,COc1ccc(Br)c(C(=O)NCC2(O)CCCC2)c1 +510505,COc1ccc(Br)c(C(=O)NCC2(O)CCCC2)c1,310.04372,[M+H-H2O]+,20.0,test,COc1ccc(Br)c(C(=O)NCC2(O)CCCC2)c1 +510506,COc1ccc(Br)c(C(=O)NCC2(O)CCCC2)c1,310.04372,[M+H-H2O]+,60.0,test,COc1ccc(Br)c(C(=O)NCC2(O)CCCC2)c1 +510507,COc1ccc(Br)c(C(=O)NCC2(O)CCCC2)c1,310.04372,[M+H-H2O]+,30.0,test,COc1ccc(Br)c(C(=O)NCC2(O)CCCC2)c1 +510508,COc1ccc(Br)c(C(=O)NCC2(O)CCCC2)c1,310.04372,[M+H-H2O]+,20.0,test,COc1ccc(Br)c(C(=O)NCC2(O)CCCC2)c1 +510509,COc1ccc(Br)c(C(=O)NCC2(O)CCCC2)c1,328.05428,[M+H]+,15.0,test,COc1ccc(Br)c(C(=O)NCC2(O)CCCC2)c1 +510510,COc1ccc(Br)c(C(=O)NCC2(O)CCCC2)c1,328.05428,[M+H]+,15.0,test,COc1ccc(Br)c(C(=O)NCC2(O)CCCC2)c1 +510511,COc1ccc(Br)c(C(=O)NCC2(O)CCCC2)c1,328.05428,[M+H]+,60.0,test,COc1ccc(Br)c(C(=O)NCC2(O)CCCC2)c1 +510512,COc1ccc(Br)c(C(=O)NCC2(O)CCCC2)c1,328.05428,[M+H]+,20.0,test,COc1ccc(Br)c(C(=O)NCC2(O)CCCC2)c1 +510513,COc1ccc(Br)c(C(=O)NCC2(O)CCCC2)c1,328.05428,[M+H]+,15.0,test,COc1ccc(Br)c(C(=O)NCC2(O)CCCC2)c1 +510514,CCCOc1ccc(Br)cc1C(=O)N1CCOCC1,328.05428,[M+H]+,20.0,test,CCCOc1ccc(Br)cc1C(=O)N1CCOCC1 +510515,CCCOc1ccc(Br)cc1C(=O)N1CCOCC1,328.05428,[M+H]+,20.0,test,CCCOc1ccc(Br)cc1C(=O)N1CCOCC1 +510516,CCCOc1ccc(Br)cc1C(=O)N1CCOCC1,328.05428,[M+H]+,60.0,test,CCCOc1ccc(Br)cc1C(=O)N1CCOCC1 +510517,CCCOc1ccc(Br)cc1C(=O)N1CCOCC1,328.05428,[M+H]+,30.0,test,CCCOc1ccc(Br)cc1C(=O)N1CCOCC1 +510518,CCCOc1ccc(Br)cc1C(=O)N1CCOCC1,328.05428,[M+H]+,20.0,test,CCCOc1ccc(Br)cc1C(=O)N1CCOCC1 +510519,CCCOc1ccc(Br)cc1C(=O)N1CCOCC1,328.05428,[M+H]+,20.0,test,CCCOc1ccc(Br)cc1C(=O)N1CCOCC1 +510520,CCCOc1ccc(Br)cc1C(=O)N1CCOCC1,328.05428,[M+H]+,30.0,test,CCCOc1ccc(Br)cc1C(=O)N1CCOCC1 +510521,CCCOc1ccc(Br)cc1C(=O)N1CCOCC1,328.05428,[M+H]+,60.0,test,CCCOc1ccc(Br)cc1C(=O)N1CCOCC1 +510522,O=C(CSC1CCCC1)N1CCc2sc(Cl)cc2C1,316.05911,[M+H]+,20.0,test,O=C(CSC1CCCC1)N1CCc2sc(Cl)cc2C1 +510523,O=C(CSC1CCCC1)N1CCc2sc(Cl)cc2C1,316.05911,[M+H]+,20.0,test,O=C(CSC1CCCC1)N1CCc2sc(Cl)cc2C1 +510524,O=C(CSC1CCCC1)N1CCc2sc(Cl)cc2C1,316.05911,[M+H]+,60.0,test,O=C(CSC1CCCC1)N1CCc2sc(Cl)cc2C1 +510525,O=C(CSC1CCCC1)N1CCc2sc(Cl)cc2C1,316.05911,[M+H]+,30.0,test,O=C(CSC1CCCC1)N1CCc2sc(Cl)cc2C1 +510526,O=C(CSC1CCCC1)N1CCc2sc(Cl)cc2C1,316.05911,[M+H]+,20.0,test,O=C(CSC1CCCC1)N1CCc2sc(Cl)cc2C1 +510527,Cc1c(S(=O)(=O)NC2CCCOCC2)ccc(C(F)(F)F)c1,336.08867,[M-H]-,20.0,test,Cc1cc(C(F)(F)F)ccc1S(=O)(=O)NC1CCCOCC1 +510528,Cc1c(S(=O)(=O)NC2CCCOCC2)ccc(C(F)(F)F)c1,336.08867,[M-H]-,20.0,test,Cc1cc(C(F)(F)F)ccc1S(=O)(=O)NC1CCCOCC1 +510529,Cc1c(S(=O)(=O)NC2CCCOCC2)ccc(C(F)(F)F)c1,336.08867,[M-H]-,60.0,test,Cc1cc(C(F)(F)F)ccc1S(=O)(=O)NC1CCCOCC1 +510530,Cc1c(S(=O)(=O)NC2CCCOCC2)ccc(C(F)(F)F)c1,336.08867,[M-H]-,20.0,test,Cc1cc(C(F)(F)F)ccc1S(=O)(=O)NC1CCCOCC1 +510531,Cc1c(S(=O)(=O)NC2CCCOCC2)ccc(C(F)(F)F)c1,336.08867,[M-H]-,45.0,test,Cc1cc(C(F)(F)F)ccc1S(=O)(=O)NC1CCCOCC1 +510532,Cc1c(S(=O)(=O)NC2CCCOCC2)ccc(C(F)(F)F)c1,336.08867,[M-H]-,60.0,test,Cc1cc(C(F)(F)F)ccc1S(=O)(=O)NC1CCCOCC1 +510533,Cc1c(S(=O)(=O)NC2CCCOCC2)ccc(C(F)(F)F)c1,336.08867,[M-H]-,20.0,test,Cc1cc(C(F)(F)F)ccc1S(=O)(=O)NC1CCCOCC1 +510534,Cc1c(S(=O)(=O)NC2CCCOCC2)ccc(C(F)(F)F)c1,336.08867,[M-H]-,45.0,test,Cc1cc(C(F)(F)F)ccc1S(=O)(=O)NC1CCCOCC1 +510535,CCS(=O)(=O)CC(=O)N1CCCC1c1cc(F)ccc1,300.10642,[M+H]+,20.0,test,CCS(=O)(=O)CC(=O)N1CCCC1c1cccc(F)c1 +510536,CCS(=O)(=O)CC(=O)N1CCCC1c1cc(F)ccc1,300.10642,[M+H]+,20.0,test,CCS(=O)(=O)CC(=O)N1CCCC1c1cccc(F)c1 +510537,CCS(=O)(=O)CC(=O)N1CCCC1c1cc(F)ccc1,300.10642,[M+H]+,60.0,test,CCS(=O)(=O)CC(=O)N1CCCC1c1cccc(F)c1 +510538,CCS(=O)(=O)CC(=O)N1CCCC1c1cc(F)ccc1,300.10642,[M+H]+,30.0,test,CCS(=O)(=O)CC(=O)N1CCCC1c1cccc(F)c1 +510539,CCS(=O)(=O)CC(=O)N1CCCC1c1cc(F)ccc1,300.10642,[M+H]+,20.0,test,CCS(=O)(=O)CC(=O)N1CCCC1c1cccc(F)c1 +510540,CCS(=O)(=O)CC(=O)N1CCCC1c1cc(F)ccc1,300.10642,[M+H]+,60.0,test,CCS(=O)(=O)CC(=O)N1CCCC1c1cccc(F)c1 +510541,CCS(=O)(=O)CC(=O)N1CCCC1c1cc(F)ccc1,300.10642,[M+H]+,30.0,test,CCS(=O)(=O)CC(=O)N1CCCC1c1cccc(F)c1 +510542,CCS(=O)(=O)CC(=O)N1CCCC1c1cc(F)ccc1,300.10642,[M+H]+,20.0,test,CCS(=O)(=O)CC(=O)N1CCCC1c1cccc(F)c1 +510543,Cc1csc(C(C)NC(=O)c2c(C(C)C)cco2)n1,279.11617,[M+H]+,20.0,test,Cc1csc(C(C)NC(=O)c2occc2C(C)C)n1 +510544,Cc1csc(C(C)NC(=O)c2c(C(C)C)cco2)n1,279.11617,[M+H]+,20.0,test,Cc1csc(C(C)NC(=O)c2occc2C(C)C)n1 +510545,Cc1csc(C(C)NC(=O)c2c(C(C)C)cco2)n1,279.11617,[M+H]+,60.0,test,Cc1csc(C(C)NC(=O)c2occc2C(C)C)n1 +510546,Cc1csc(C(C)NC(=O)c2c(C(C)C)cco2)n1,279.11617,[M+H]+,30.0,test,Cc1csc(C(C)NC(=O)c2occc2C(C)C)n1 +510547,Cc1csc(C(C)NC(=O)c2c(C(C)C)cco2)n1,279.11617,[M+H]+,20.0,test,Cc1csc(C(C)NC(=O)c2occc2C(C)C)n1 +510548,Cc1csc(C(C)NC(=O)c2c(C(C)C)cco2)n1,279.11617,[M+H]+,60.0,test,Cc1csc(C(C)NC(=O)c2occc2C(C)C)n1 +510549,Cc1csc(C(C)NC(=O)c2c(C(C)C)cco2)n1,279.11617,[M+H]+,30.0,test,Cc1csc(C(C)NC(=O)c2occc2C(C)C)n1 +510550,Cc1csc(C(C)NC(=O)c2c(C(C)C)cco2)n1,279.11617,[M+H]+,20.0,test,Cc1csc(C(C)NC(=O)c2occc2C(C)C)n1 +510551,Cc1cc(C)c(S(=O)(=O)Nc2noc(C(C)C)c2)cc1,293.09654,[M-H]-,20.0,test,Cc1ccc(S(=O)(=O)Nc2cc(C(C)C)on2)c(C)c1 +510552,Cc1cc(C)c(S(=O)(=O)Nc2noc(C(C)C)c2)cc1,293.09654,[M-H]-,20.0,test,Cc1ccc(S(=O)(=O)Nc2cc(C(C)C)on2)c(C)c1 +510553,Cc1cc(C)c(S(=O)(=O)Nc2noc(C(C)C)c2)cc1,293.09654,[M-H]-,60.0,test,Cc1ccc(S(=O)(=O)Nc2cc(C(C)C)on2)c(C)c1 +510554,Cc1cc(C)c(S(=O)(=O)Nc2noc(C(C)C)c2)cc1,293.09654,[M-H]-,30.0,test,Cc1ccc(S(=O)(=O)Nc2cc(C(C)C)on2)c(C)c1 +510555,Cc1cc(C)c(S(=O)(=O)Nc2noc(C(C)C)c2)cc1,293.09654,[M-H]-,20.0,test,Cc1ccc(S(=O)(=O)Nc2cc(C(C)C)on2)c(C)c1 +510556,O=C(NS(=O)(=O)Cc1cnccc1)C1CCC2CC2C1,293.09654,[M-H]-,20.0,test,O=C(NS(=O)(=O)Cc1cccnc1)C1CCC2CC2C1 +510557,O=C(NS(=O)(=O)Cc1cnccc1)C1CCC2CC2C1,293.09654,[M-H]-,20.0,test,O=C(NS(=O)(=O)Cc1cccnc1)C1CCC2CC2C1 +510558,O=C(NS(=O)(=O)Cc1cnccc1)C1CCC2CC2C1,293.09654,[M-H]-,60.0,test,O=C(NS(=O)(=O)Cc1cccnc1)C1CCC2CC2C1 +510559,O=C(NS(=O)(=O)Cc1cnccc1)C1CCC2CC2C1,293.09654,[M-H]-,20.0,test,O=C(NS(=O)(=O)Cc1cccnc1)C1CCC2CC2C1 +510560,O=C(NS(=O)(=O)Cc1cnccc1)C1CCC2CC2C1,293.09654,[M-H]-,45.0,test,O=C(NS(=O)(=O)Cc1cccnc1)C1CCC2CC2C1 +510561,O=C(NS(=O)(=O)Cc1cnccc1)C1CCC2CC2C1,293.09654,[M-H]-,60.0,test,O=C(NS(=O)(=O)Cc1cccnc1)C1CCC2CC2C1 +510562,O=C(NS(=O)(=O)Cc1cnccc1)C1CCC2CC2C1,293.09654,[M-H]-,20.0,test,O=C(NS(=O)(=O)Cc1cccnc1)C1CCC2CC2C1 +510563,O=C(NS(=O)(=O)Cc1cnccc1)C1CCC2CC2C1,293.09654,[M-H]-,45.0,test,O=C(NS(=O)(=O)Cc1cccnc1)C1CCC2CC2C1 +510564,CC1CC1C(=O)Nc1ccc(C(=O)N=S(C)(C)=O)cc1,293.09654,[M-H]-,20.0,test,CC1CC1C(=O)Nc1ccc(C(=O)N=S(C)(C)=O)cc1 +510565,CC1CC1C(=O)Nc1ccc(C(=O)N=S(C)(C)=O)cc1,293.09654,[M-H]-,20.0,test,CC1CC1C(=O)Nc1ccc(C(=O)N=S(C)(C)=O)cc1 +510566,CC1CC1C(=O)Nc1ccc(C(=O)N=S(C)(C)=O)cc1,293.09654,[M-H]-,60.0,test,CC1CC1C(=O)Nc1ccc(C(=O)N=S(C)(C)=O)cc1 +510567,CC1CC1C(=O)Nc1ccc(C(=O)N=S(C)(C)=O)cc1,293.09654,[M-H]-,30.0,test,CC1CC1C(=O)Nc1ccc(C(=O)N=S(C)(C)=O)cc1 +510568,CC1CC1C(=O)Nc1ccc(C(=O)N=S(C)(C)=O)cc1,293.09654,[M-H]-,20.0,test,CC1CC1C(=O)Nc1ccc(C(=O)N=S(C)(C)=O)cc1 +510569,Cc1cc(C)c(S(=O)(=O)Nc2noc(C(C)C)c2)cc1,293.09654,[M-H]-,30.0,test,Cc1ccc(S(=O)(=O)Nc2cc(C(C)C)on2)c(C)c1 +510570,Cc1cc(C)c(S(=O)(=O)Nc2noc(C(C)C)c2)cc1,293.09654,[M-H]-,30.0,test,Cc1ccc(S(=O)(=O)Nc2cc(C(C)C)on2)c(C)c1 +510571,Cc1cc(C)c(S(=O)(=O)Nc2noc(C(C)C)c2)cc1,293.09654,[M-H]-,20.0,test,Cc1ccc(S(=O)(=O)Nc2cc(C(C)C)on2)c(C)c1 +510572,Cc1cc(C)c(S(=O)(=O)Nc2noc(C(C)C)c2)cc1,293.09654,[M-H]-,60.0,test,Cc1ccc(S(=O)(=O)Nc2cc(C(C)C)on2)c(C)c1 +510573,Cc1cc(C)c(S(=O)(=O)Nc2noc(C(C)C)c2)cc1,293.09654,[M-H]-,30.0,test,Cc1ccc(S(=O)(=O)Nc2cc(C(C)C)on2)c(C)c1 +510574,O=C(NS(=O)(=O)Cc1cnccc1)C1CCC2CC2C1,295.11109,[M+H]+,20.0,test,O=C(NS(=O)(=O)Cc1cccnc1)C1CCC2CC2C1 +510575,O=C(NS(=O)(=O)Cc1cnccc1)C1CCC2CC2C1,295.11109,[M+H]+,20.0,test,O=C(NS(=O)(=O)Cc1cccnc1)C1CCC2CC2C1 +510576,O=C(NS(=O)(=O)Cc1cnccc1)C1CCC2CC2C1,295.11109,[M+H]+,60.0,test,O=C(NS(=O)(=O)Cc1cccnc1)C1CCC2CC2C1 +510577,O=C(NS(=O)(=O)Cc1cnccc1)C1CCC2CC2C1,295.11109,[M+H]+,30.0,test,O=C(NS(=O)(=O)Cc1cccnc1)C1CCC2CC2C1 +510578,O=C(NS(=O)(=O)Cc1cnccc1)C1CCC2CC2C1,295.11109,[M+H]+,20.0,test,O=C(NS(=O)(=O)Cc1cccnc1)C1CCC2CC2C1 +510579,O=C(NS(=O)(=O)Cc1cnccc1)C1CCC2CC2C1,295.11109,[M+H]+,60.0,test,O=C(NS(=O)(=O)Cc1cccnc1)C1CCC2CC2C1 +510580,O=C(NS(=O)(=O)Cc1cnccc1)C1CCC2CC2C1,295.11109,[M+H]+,30.0,test,O=C(NS(=O)(=O)Cc1cccnc1)C1CCC2CC2C1 +510581,O=C(NS(=O)(=O)Cc1cnccc1)C1CCC2CC2C1,295.11109,[M+H]+,20.0,test,O=C(NS(=O)(=O)Cc1cccnc1)C1CCC2CC2C1 +510582,CS(=O)(=O)C1CCN(C(=O)c2cc(C3CC3)ncc2)C1,295.11109,[M+H]+,20.0,test,CS(=O)(=O)C1CCN(C(=O)c2ccnc(C3CC3)c2)C1 +510583,CS(=O)(=O)C1CCN(C(=O)c2cc(C3CC3)ncc2)C1,295.11109,[M+H]+,20.0,test,CS(=O)(=O)C1CCN(C(=O)c2ccnc(C3CC3)c2)C1 +510584,CS(=O)(=O)C1CCN(C(=O)c2cc(C3CC3)ncc2)C1,295.11109,[M+H]+,60.0,test,CS(=O)(=O)C1CCN(C(=O)c2ccnc(C3CC3)c2)C1 +510585,CS(=O)(=O)C1CCN(C(=O)c2cc(C3CC3)ncc2)C1,295.11109,[M+H]+,15.0,test,CS(=O)(=O)C1CCN(C(=O)c2ccnc(C3CC3)c2)C1 +510586,CS(=O)(=O)C1CCN(C(=O)c2cc(C3CC3)ncc2)C1,295.11109,[M+H]+,20.0,test,CS(=O)(=O)C1CCN(C(=O)c2ccnc(C3CC3)c2)C1 +510587,CS(=O)(=O)C1CCN(C(=O)c2cc(C3CC3)ncc2)C1,295.11109,[M+H]+,45.0,test,CS(=O)(=O)C1CCN(C(=O)c2ccnc(C3CC3)c2)C1 +510588,CS(=O)(=O)C1CCN(C(=O)c2cc(C3CC3)ncc2)C1,295.11109,[M+H]+,60.0,test,CS(=O)(=O)C1CCN(C(=O)c2ccnc(C3CC3)c2)C1 +510589,CS(=O)(=O)C1CCN(C(=O)c2cc(C3CC3)ncc2)C1,295.11109,[M+H]+,20.0,test,CS(=O)(=O)C1CCN(C(=O)c2ccnc(C3CC3)c2)C1 +510590,Cc1c(C)cc(S(=O)(=O)Cc2noc(C(C)C)n2)cc1,295.11109,[M+H]+,20.0,test,Cc1ccc(S(=O)(=O)Cc2noc(C(C)C)n2)cc1C +510591,Cc1c(C)cc(S(=O)(=O)Cc2noc(C(C)C)n2)cc1,295.11109,[M+H]+,20.0,test,Cc1ccc(S(=O)(=O)Cc2noc(C(C)C)n2)cc1C +510592,Cc1c(C)cc(S(=O)(=O)Cc2noc(C(C)C)n2)cc1,295.11109,[M+H]+,60.0,test,Cc1ccc(S(=O)(=O)Cc2noc(C(C)C)n2)cc1C +510593,Cc1c(C)cc(S(=O)(=O)Cc2noc(C(C)C)n2)cc1,295.11109,[M+H]+,30.0,test,Cc1ccc(S(=O)(=O)Cc2noc(C(C)C)n2)cc1C +510594,Cc1c(C)cc(S(=O)(=O)Cc2noc(C(C)C)n2)cc1,295.11109,[M+H]+,20.0,test,Cc1ccc(S(=O)(=O)Cc2noc(C(C)C)n2)cc1C +510595,Cc1c(C)cc(S(=O)(=O)Cc2noc(C(C)C)n2)cc1,295.11109,[M+H]+,60.0,test,Cc1ccc(S(=O)(=O)Cc2noc(C(C)C)n2)cc1C +510596,Cc1c(C)cc(S(=O)(=O)Cc2noc(C(C)C)n2)cc1,295.11109,[M+H]+,30.0,test,Cc1ccc(S(=O)(=O)Cc2noc(C(C)C)n2)cc1C +510597,Cc1c(C)cc(S(=O)(=O)Cc2noc(C(C)C)n2)cc1,295.11109,[M+H]+,20.0,test,Cc1ccc(S(=O)(=O)Cc2noc(C(C)C)n2)cc1C +510598,Cc1cc(C)c(S(=O)(=O)Nc2noc(C(C)C)c2)cc1,295.11109,[M+H]+,30.0,test,Cc1ccc(S(=O)(=O)Nc2cc(C(C)C)on2)c(C)c1 +510599,Cc1cc(C)c(S(=O)(=O)Nc2noc(C(C)C)c2)cc1,295.11109,[M+H]+,30.0,test,Cc1ccc(S(=O)(=O)Nc2cc(C(C)C)on2)c(C)c1 +510600,Cc1cc(C)c(S(=O)(=O)Nc2noc(C(C)C)c2)cc1,295.11109,[M+H]+,20.0,test,Cc1ccc(S(=O)(=O)Nc2cc(C(C)C)on2)c(C)c1 +510601,Cc1cc(C)c(S(=O)(=O)Nc2noc(C(C)C)c2)cc1,295.11109,[M+H]+,60.0,test,Cc1ccc(S(=O)(=O)Nc2cc(C(C)C)on2)c(C)c1 +510602,Cc1cc(C)c(S(=O)(=O)Nc2noc(C(C)C)c2)cc1,295.11109,[M+H]+,30.0,test,Cc1ccc(S(=O)(=O)Nc2cc(C(C)C)on2)c(C)c1 +510603,CC1CC1C(=O)Nc1ccc(C(=O)N=S(C)(C)=O)cc1,295.11109,[M+H]+,20.0,test,CC1CC1C(=O)Nc1ccc(C(=O)N=S(C)(C)=O)cc1 +510604,CC1CC1C(=O)Nc1ccc(C(=O)N=S(C)(C)=O)cc1,295.11109,[M+H]+,20.0,test,CC1CC1C(=O)Nc1ccc(C(=O)N=S(C)(C)=O)cc1 +510605,CC1CC1C(=O)Nc1ccc(C(=O)N=S(C)(C)=O)cc1,295.11109,[M+H]+,60.0,test,CC1CC1C(=O)Nc1ccc(C(=O)N=S(C)(C)=O)cc1 +510606,CC1CC1C(=O)Nc1ccc(C(=O)N=S(C)(C)=O)cc1,295.11109,[M+H]+,30.0,test,CC1CC1C(=O)Nc1ccc(C(=O)N=S(C)(C)=O)cc1 +510607,CC1CC1C(=O)Nc1ccc(C(=O)N=S(C)(C)=O)cc1,295.11109,[M+H]+,20.0,test,CC1CC1C(=O)Nc1ccc(C(=O)N=S(C)(C)=O)cc1 +510608,CCCCSc1nc2sc(C(=O)OCC)c(C)c2c(=O)[nH]1,325.06861,[M-H]-,20.0,test,CCCCSc1nc2sc(C(=O)OCC)c(C)c2c(=O)[nH]1 +510609,CCCCSc1nc2sc(C(=O)OCC)c(C)c2c(=O)[nH]1,325.06861,[M-H]-,20.0,test,CCCCSc1nc2sc(C(=O)OCC)c(C)c2c(=O)[nH]1 +510610,CCCCSc1nc2sc(C(=O)OCC)c(C)c2c(=O)[nH]1,325.06861,[M-H]-,45.0,test,CCCCSc1nc2sc(C(=O)OCC)c(C)c2c(=O)[nH]1 +510611,CCCCSc1nc2sc(C(=O)OCC)c(C)c2c(=O)[nH]1,325.06861,[M-H]-,60.0,test,CCCCSc1nc2sc(C(=O)OCC)c(C)c2c(=O)[nH]1 +510612,CCCCSc1nc2sc(C(=O)OCC)c(C)c2c(=O)[nH]1,325.06861,[M-H]-,20.0,test,CCCCSc1nc2sc(C(=O)OCC)c(C)c2c(=O)[nH]1 +510613,Cc1cc(NC2CN(c3nnc(C)s3)C2)nc(C2CC2)n1,301.12409,[M-H]-,20.0,test,Cc1cc(NC2CN(c3nnc(C)s3)C2)nc(C2CC2)n1 +510614,Cc1cc(NC2CN(c3nnc(C)s3)C2)nc(C2CC2)n1,301.12409,[M-H]-,20.0,test,Cc1cc(NC2CN(c3nnc(C)s3)C2)nc(C2CC2)n1 +510615,Cc1cc(NC2CN(c3nnc(C)s3)C2)nc(C2CC2)n1,301.12409,[M-H]-,60.0,test,Cc1cc(NC2CN(c3nnc(C)s3)C2)nc(C2CC2)n1 +510616,Cc1cc(NC2CN(c3nnc(C)s3)C2)nc(C2CC2)n1,301.12409,[M-H]-,30.0,test,Cc1cc(NC2CN(c3nnc(C)s3)C2)nc(C2CC2)n1 +510617,Cc1cc(NC2CN(c3nnc(C)s3)C2)nc(C2CC2)n1,301.12409,[M-H]-,20.0,test,Cc1cc(NC2CN(c3nnc(C)s3)C2)nc(C2CC2)n1 +510618,Cc1cc(NC2CN(c3nnc(C)s3)C2)nc(C2CC2)n1,303.13864,[M+H]+,20.0,test,Cc1cc(NC2CN(c3nnc(C)s3)C2)nc(C2CC2)n1 +510619,Cc1cc(NC2CN(c3nnc(C)s3)C2)nc(C2CC2)n1,303.13864,[M+H]+,20.0,test,Cc1cc(NC2CN(c3nnc(C)s3)C2)nc(C2CC2)n1 +510620,Cc1cc(NC2CN(c3nnc(C)s3)C2)nc(C2CC2)n1,303.13864,[M+H]+,30.0,test,Cc1cc(NC2CN(c3nnc(C)s3)C2)nc(C2CC2)n1 +510621,Cc1cc(NC2CN(c3nnc(C)s3)C2)nc(C2CC2)n1,303.13864,[M+H]+,60.0,test,Cc1cc(NC2CN(c3nnc(C)s3)C2)nc(C2CC2)n1 +510622,Cc1cc(NC2CN(c3nnc(C)s3)C2)nc(C2CC2)n1,303.13864,[M+H]+,20.0,test,Cc1cc(NC2CN(c3nnc(C)s3)C2)nc(C2CC2)n1 +510623,Cc1cc(NC2CN(c3nnc(C)s3)C2)nc(C2CC2)n1,303.13864,[M+H]+,45.0,test,Cc1cc(NC2CN(c3nnc(C)s3)C2)nc(C2CC2)n1 +510624,Cc1cc(NC2CN(c3nnc(C)s3)C2)nc(C2CC2)n1,303.13864,[M+H]+,20.0,test,Cc1cc(NC2CN(c3nnc(C)s3)C2)nc(C2CC2)n1 +510625,Cc1cc(NC2CN(c3nnc(C)s3)C2)nc(C2CC2)n1,303.13864,[M+H]+,60.0,test,Cc1cc(NC2CN(c3nnc(C)s3)C2)nc(C2CC2)n1 +510626,Cc1ccnc(N2CCN(c3nnc(C4CC4)s3)CC2)n1,303.13864,[M+H]+,20.0,test,Cc1ccnc(N2CCN(c3nnc(C4CC4)s3)CC2)n1 +510627,Cc1ccnc(N2CCN(c3nnc(C4CC4)s3)CC2)n1,303.13864,[M+H]+,20.0,test,Cc1ccnc(N2CCN(c3nnc(C4CC4)s3)CC2)n1 +510628,Cc1ccnc(N2CCN(c3nnc(C4CC4)s3)CC2)n1,303.13864,[M+H]+,60.0,test,Cc1ccnc(N2CCN(c3nnc(C4CC4)s3)CC2)n1 +510629,Cc1ccnc(N2CCN(c3nnc(C4CC4)s3)CC2)n1,303.13864,[M+H]+,30.0,test,Cc1ccnc(N2CCN(c3nnc(C4CC4)s3)CC2)n1 +510630,Cc1ccnc(N2CCN(c3nnc(C4CC4)s3)CC2)n1,303.13864,[M+H]+,20.0,test,Cc1ccnc(N2CCN(c3nnc(C4CC4)s3)CC2)n1 +510631,Cc1ccnc(N2CCN(c3nnc(C4CC4)s3)CC2)n1,303.13864,[M+H]+,45.0,test,Cc1ccnc(N2CCN(c3nnc(C4CC4)s3)CC2)n1 +510632,Cc1ccnc(N2CCN(c3nnc(C4CC4)s3)CC2)n1,303.13864,[M+H]+,20.0,test,Cc1ccnc(N2CCN(c3nnc(C4CC4)s3)CC2)n1 +510633,Cc1ccnc(N2CCN(c3nnc(C4CC4)s3)CC2)n1,303.13864,[M+H]+,60.0,test,Cc1ccnc(N2CCN(c3nnc(C4CC4)s3)CC2)n1 +510634,CN1CCN(C)C(CNC(=O)c2c(O)cc(Cl)cc2Cl)C1,330.07816,[M-H]-,20.0,test,CN1CCN(C)C(CNC(=O)c2c(O)cc(Cl)cc2Cl)C1 +510635,CN1CCN(C)C(CNC(=O)c2c(O)cc(Cl)cc2Cl)C1,330.07816,[M-H]-,20.0,test,CN1CCN(C)C(CNC(=O)c2c(O)cc(Cl)cc2Cl)C1 +510636,CN1CCN(C)C(CNC(=O)c2c(O)cc(Cl)cc2Cl)C1,330.07816,[M-H]-,60.0,test,CN1CCN(C)C(CNC(=O)c2c(O)cc(Cl)cc2Cl)C1 +510637,CN1CCN(C)C(CNC(=O)c2c(O)cc(Cl)cc2Cl)C1,330.07816,[M-H]-,20.0,test,CN1CCN(C)C(CNC(=O)c2c(O)cc(Cl)cc2Cl)C1 +510638,CN1CCN(C)C(CNC(=O)c2c(O)cc(Cl)cc2Cl)C1,330.07816,[M-H]-,45.0,test,CN1CCN(C)C(CNC(=O)c2c(O)cc(Cl)cc2Cl)C1 +510639,CN1CCN(C)C(CNC(=O)c2c(O)cc(Cl)cc2Cl)C1,332.09271,[M+H]+,20.0,test,CN1CCN(C)C(CNC(=O)c2c(O)cc(Cl)cc2Cl)C1 +510640,CN1CCN(C)C(CNC(=O)c2c(O)cc(Cl)cc2Cl)C1,332.09271,[M+H]+,20.0,test,CN1CCN(C)C(CNC(=O)c2c(O)cc(Cl)cc2Cl)C1 +510641,CN1CCN(C)C(CNC(=O)c2c(O)cc(Cl)cc2Cl)C1,332.09271,[M+H]+,30.0,test,CN1CCN(C)C(CNC(=O)c2c(O)cc(Cl)cc2Cl)C1 +510642,CN1CCN(C)C(CNC(=O)c2c(O)cc(Cl)cc2Cl)C1,332.09271,[M+H]+,60.0,test,CN1CCN(C)C(CNC(=O)c2c(O)cc(Cl)cc2Cl)C1 +510643,CN1CCN(C)C(CNC(=O)c2c(O)cc(Cl)cc2Cl)C1,332.09271,[M+H]+,15.0,test,CN1CCN(C)C(CNC(=O)c2c(O)cc(Cl)cc2Cl)C1 +510644,CN1CCN(C)C(CNC(=O)c2c(O)cc(Cl)cc2Cl)C1,332.09271,[M+H]+,20.0,test,CN1CCN(C)C(CNC(=O)c2c(O)cc(Cl)cc2Cl)C1 +510645,CN1CCN(C)C(CNC(=O)c2c(O)cc(Cl)cc2Cl)C1,332.09271,[M+H]+,60.0,test,CN1CCN(C)C(CNC(=O)c2c(O)cc(Cl)cc2Cl)C1 +510646,CN1CCN(C)C(CNC(=O)c2c(O)cc(Cl)cc2Cl)C1,332.09271,[M+H]+,20.0,test,CN1CCN(C)C(CNC(=O)c2c(O)cc(Cl)cc2Cl)C1 +510647,C[C@H](O)CN1CCN(C(=O)Nc2cc(F)cc(Cl)c2)CC1,314.10771,[M-H]-,20.0,test,C[C@H](O)CN1CCN(C(=O)Nc2cc(F)cc(Cl)c2)CC1 +510648,C[C@H](O)CN1CCN(C(=O)Nc2cc(F)cc(Cl)c2)CC1,314.10771,[M-H]-,20.0,test,C[C@H](O)CN1CCN(C(=O)Nc2cc(F)cc(Cl)c2)CC1 +510649,C[C@H](O)CN1CCN(C(=O)Nc2cc(F)cc(Cl)c2)CC1,314.10771,[M-H]-,60.0,test,C[C@H](O)CN1CCN(C(=O)Nc2cc(F)cc(Cl)c2)CC1 +510650,C[C@H](O)CN1CCN(C(=O)Nc2cc(F)cc(Cl)c2)CC1,314.10771,[M-H]-,20.0,test,C[C@H](O)CN1CCN(C(=O)Nc2cc(F)cc(Cl)c2)CC1 +510651,C[C@H](O)CN1CCN(C(=O)Nc2cc(F)cc(Cl)c2)CC1,314.10771,[M-H]-,45.0,test,C[C@H](O)CN1CCN(C(=O)Nc2cc(F)cc(Cl)c2)CC1 +510652,C[C@H](O)CN1CCN(C(=O)Nc2cc(F)cc(Cl)c2)CC1,314.10771,[M-H]-,60.0,test,C[C@H](O)CN1CCN(C(=O)Nc2cc(F)cc(Cl)c2)CC1 +510653,C[C@H](O)CN1CCN(C(=O)Nc2cc(F)cc(Cl)c2)CC1,314.10771,[M-H]-,20.0,test,C[C@H](O)CN1CCN(C(=O)Nc2cc(F)cc(Cl)c2)CC1 +510654,C[C@H](O)CN1CCN(C(=O)Nc2cc(F)cc(Cl)c2)CC1,314.10771,[M-H]-,45.0,test,C[C@H](O)CN1CCN(C(=O)Nc2cc(F)cc(Cl)c2)CC1 +510655,C[C@H](O)CN1CCN(C(=O)Nc2cc(F)cc(Cl)c2)CC1,350.08438,[M+Cl]-,20.0,test,C[C@H](O)CN1CCN(C(=O)Nc2cc(F)cc(Cl)c2)CC1 +510656,C[C@H](O)CN1CCN(C(=O)Nc2cc(F)cc(Cl)c2)CC1,350.08438,[M+Cl]-,20.0,test,C[C@H](O)CN1CCN(C(=O)Nc2cc(F)cc(Cl)c2)CC1 +510657,C[C@H](O)CN1CCN(C(=O)Nc2cc(F)cc(Cl)c2)CC1,350.08438,[M+Cl]-,60.0,test,C[C@H](O)CN1CCN(C(=O)Nc2cc(F)cc(Cl)c2)CC1 +510658,C[C@H](O)CN1CCN(C(=O)Nc2cc(F)cc(Cl)c2)CC1,350.08438,[M+Cl]-,15.0,test,C[C@H](O)CN1CCN(C(=O)Nc2cc(F)cc(Cl)c2)CC1 +510659,C[C@H](O)CN1CCN(C(=O)Nc2cc(F)cc(Cl)c2)CC1,350.08438,[M+Cl]-,20.0,test,C[C@H](O)CN1CCN(C(=O)Nc2cc(F)cc(Cl)c2)CC1 +510660,C[C@H](O)CN1CCN(C(=O)Nc2cc(F)cc(Cl)c2)CC1,316.12226,[M+H]+,20.0,test,C[C@H](O)CN1CCN(C(=O)Nc2cc(F)cc(Cl)c2)CC1 +510661,C[C@H](O)CN1CCN(C(=O)Nc2cc(F)cc(Cl)c2)CC1,316.12226,[M+H]+,20.0,test,C[C@H](O)CN1CCN(C(=O)Nc2cc(F)cc(Cl)c2)CC1 +510662,C[C@H](O)CN1CCN(C(=O)Nc2cc(F)cc(Cl)c2)CC1,316.12226,[M+H]+,60.0,test,C[C@H](O)CN1CCN(C(=O)Nc2cc(F)cc(Cl)c2)CC1 +510663,C[C@H](O)CN1CCN(C(=O)Nc2cc(F)cc(Cl)c2)CC1,316.12226,[M+H]+,15.0,test,C[C@H](O)CN1CCN(C(=O)Nc2cc(F)cc(Cl)c2)CC1 +510664,C[C@H](O)CN1CCN(C(=O)Nc2cc(F)cc(Cl)c2)CC1,316.12226,[M+H]+,20.0,test,C[C@H](O)CN1CCN(C(=O)Nc2cc(F)cc(Cl)c2)CC1 +510665,CCC1(O)CCN(C(=O)NCc2cc(Cl)ccc2)C1,327.11171,[M+FA]-,20.0,test,CCC1(O)CCN(C(=O)NCc2cccc(Cl)c2)C1 +510666,CCC1(O)CCN(C(=O)NCc2cc(Cl)ccc2)C1,327.11171,[M+FA]-,20.0,test,CCC1(O)CCN(C(=O)NCc2cccc(Cl)c2)C1 +510667,CCC1(O)CCN(C(=O)NCc2cc(Cl)ccc2)C1,327.11171,[M+FA]-,60.0,test,CCC1(O)CCN(C(=O)NCc2cccc(Cl)c2)C1 +510668,CCC1(O)CCN(C(=O)NCc2cc(Cl)ccc2)C1,327.11171,[M+FA]-,15.0,test,CCC1(O)CCN(C(=O)NCc2cccc(Cl)c2)C1 +510669,CCC1(O)CCN(C(=O)NCc2cc(Cl)ccc2)C1,327.11171,[M+FA]-,20.0,test,CCC1(O)CCN(C(=O)NCc2cccc(Cl)c2)C1 +510670,CCC1(O)CCN(C(=O)NCc2cc(Cl)ccc2)C1,265.11022,[M+H-H2O]+,20.0,test,CCC1(O)CCN(C(=O)NCc2cccc(Cl)c2)C1 +510671,CCC1(O)CCN(C(=O)NCc2cc(Cl)ccc2)C1,265.11022,[M+H-H2O]+,20.0,test,CCC1(O)CCN(C(=O)NCc2cccc(Cl)c2)C1 +510672,CCC1(O)CCN(C(=O)NCc2cc(Cl)ccc2)C1,265.11022,[M+H-H2O]+,60.0,test,CCC1(O)CCN(C(=O)NCc2cccc(Cl)c2)C1 +510673,CCC1(O)CCN(C(=O)NCc2cc(Cl)ccc2)C1,265.11022,[M+H-H2O]+,30.0,test,CCC1(O)CCN(C(=O)NCc2cccc(Cl)c2)C1 +510674,CCC1(O)CCN(C(=O)NCc2cc(Cl)ccc2)C1,265.11022,[M+H-H2O]+,20.0,test,CCC1(O)CCN(C(=O)NCc2cccc(Cl)c2)C1 +510675,CCC1(O)CCN(C(=O)NCc2cc(Cl)ccc2)C1,283.12078,[M+H]+,20.0,test,CCC1(O)CCN(C(=O)NCc2cccc(Cl)c2)C1 +510676,CCC1(O)CCN(C(=O)NCc2cc(Cl)ccc2)C1,283.12078,[M+H]+,20.0,test,CCC1(O)CCN(C(=O)NCc2cccc(Cl)c2)C1 +510677,CCC1(O)CCN(C(=O)NCc2cc(Cl)ccc2)C1,283.12078,[M+H]+,60.0,test,CCC1(O)CCN(C(=O)NCc2cccc(Cl)c2)C1 +510678,CCC1(O)CCN(C(=O)NCc2cc(Cl)ccc2)C1,283.12078,[M+H]+,15.0,test,CCC1(O)CCN(C(=O)NCc2cccc(Cl)c2)C1 +510679,CCC1(O)CCN(C(=O)NCc2cc(Cl)ccc2)C1,283.12078,[M+H]+,20.0,test,CCC1(O)CCN(C(=O)NCc2cccc(Cl)c2)C1 +510680,Cc1c(Cl)cc(C(=O)NCC2CN(C)CCO2)cc1,283.12078,[M+H]+,20.0,test,Cc1ccc(C(=O)NCC2CN(C)CCO2)cc1Cl +510681,Cc1c(Cl)cc(C(=O)NCC2CN(C)CCO2)cc1,283.12078,[M+H]+,20.0,test,Cc1ccc(C(=O)NCC2CN(C)CCO2)cc1Cl +510682,Cc1c(Cl)cc(C(=O)NCC2CN(C)CCO2)cc1,283.12078,[M+H]+,60.0,test,Cc1ccc(C(=O)NCC2CN(C)CCO2)cc1Cl +510683,Cc1c(Cl)cc(C(=O)NCC2CN(C)CCO2)cc1,283.12078,[M+H]+,30.0,test,Cc1ccc(C(=O)NCC2CN(C)CCO2)cc1Cl +510684,Cc1c(Cl)cc(C(=O)NCC2CN(C)CCO2)cc1,283.12078,[M+H]+,20.0,test,Cc1ccc(C(=O)NCC2CN(C)CCO2)cc1Cl +510685,Cc1c(Cl)cc(C(=O)NCC2CN(C)CCO2)cc1,283.12078,[M+H]+,60.0,test,Cc1ccc(C(=O)NCC2CN(C)CCO2)cc1Cl +510686,Cc1c(Cl)cc(C(=O)NCC2CN(C)CCO2)cc1,283.12078,[M+H]+,30.0,test,Cc1ccc(C(=O)NCC2CN(C)CCO2)cc1Cl +510687,Cc1c(Cl)cc(C(=O)NCC2CN(C)CCO2)cc1,283.12078,[M+H]+,20.0,test,Cc1ccc(C(=O)NCC2CN(C)CCO2)cc1Cl +510688,O=C(NCCCN1CCOCC1)c1ccc(Cl)cc1,283.12078,[M+H]+,20.0,test,O=C(NCCCN1CCOCC1)c1ccc(Cl)cc1 +510689,O=C(NCCCN1CCOCC1)c1ccc(Cl)cc1,283.12078,[M+H]+,20.0,test,O=C(NCCCN1CCOCC1)c1ccc(Cl)cc1 +510690,O=C(NCCCN1CCOCC1)c1ccc(Cl)cc1,283.12078,[M+H]+,60.0,test,O=C(NCCCN1CCOCC1)c1ccc(Cl)cc1 +510691,O=C(NCCCN1CCOCC1)c1ccc(Cl)cc1,283.12078,[M+H]+,30.0,test,O=C(NCCCN1CCOCC1)c1ccc(Cl)cc1 +510692,O=C(NCCCN1CCOCC1)c1ccc(Cl)cc1,283.12078,[M+H]+,20.0,test,O=C(NCCCN1CCOCC1)c1ccc(Cl)cc1 +510693,O=C(NCCCN1CCOCC1)c1ccc(Cl)cc1,283.12078,[M+H]+,60.0,test,O=C(NCCCN1CCOCC1)c1ccc(Cl)cc1 +510694,O=C(NCCCN1CCOCC1)c1ccc(Cl)cc1,283.12078,[M+H]+,30.0,test,O=C(NCCCN1CCOCC1)c1ccc(Cl)cc1 +510695,O=C(NCCCN1CCOCC1)c1ccc(Cl)cc1,283.12078,[M+H]+,20.0,test,O=C(NCCCN1CCOCC1)c1ccc(Cl)cc1 +510696,O=C(NCCCN1CCOCC1)c1ccc(Cl)cc1,317.08291,[M+Cl]-,20.0,test,O=C(NCCCN1CCOCC1)c1ccc(Cl)cc1 +510697,O=C(NCCCN1CCOCC1)c1ccc(Cl)cc1,317.08291,[M+Cl]-,60.0,test,O=C(NCCCN1CCOCC1)c1ccc(Cl)cc1 +510698,O=C(NCCCN1CCOCC1)c1ccc(Cl)cc1,317.08291,[M+Cl]-,20.0,test,O=C(NCCCN1CCOCC1)c1ccc(Cl)cc1 +510699,O=C(NCCCN1CCOCC1)c1ccc(Cl)cc1,283.12078,[M+H]+,20.0,test,O=C(NCCCN1CCOCC1)c1ccc(Cl)cc1 +510700,O=C(NCCCN1CCOCC1)c1ccc(Cl)cc1,283.12078,[M+H]+,20.0,test,O=C(NCCCN1CCOCC1)c1ccc(Cl)cc1 +510701,O=C(NCCCN1CCOCC1)c1ccc(Cl)cc1,283.12078,[M+H]+,60.0,test,O=C(NCCCN1CCOCC1)c1ccc(Cl)cc1 +510702,O=C(NCCCN1CCOCC1)c1ccc(Cl)cc1,283.12078,[M+H]+,30.0,test,O=C(NCCCN1CCOCC1)c1ccc(Cl)cc1 +510703,O=C(NCCCN1CCOCC1)c1ccc(Cl)cc1,283.12078,[M+H]+,20.0,test,O=C(NCCCN1CCOCC1)c1ccc(Cl)cc1 +510704,O=C(NCCCN1CCOCC1)c1ccc(Cl)cc1,283.12078,[M+H]+,60.0,test,O=C(NCCCN1CCOCC1)c1ccc(Cl)cc1 +510705,O=C(NCCCN1CCOCC1)c1ccc(Cl)cc1,283.12078,[M+H]+,30.0,test,O=C(NCCCN1CCOCC1)c1ccc(Cl)cc1 +510706,O=C(NCCCN1CCOCC1)c1ccc(Cl)cc1,283.12078,[M+H]+,20.0,test,O=C(NCCCN1CCOCC1)c1ccc(Cl)cc1 +510707,CC(C)(C)OC(=O)N1CCc2cc(N)c(Cl)cc2C1,283.12078,[M+H]+,20.0,test,CC(C)(C)OC(=O)N1CCc2cc(N)c(Cl)cc2C1 +510708,CC(C)(C)OC(=O)N1CCc2cc(N)c(Cl)cc2C1,283.12078,[M+H]+,20.0,test,CC(C)(C)OC(=O)N1CCc2cc(N)c(Cl)cc2C1 +510709,CC(C)(C)OC(=O)N1CCc2cc(N)c(Cl)cc2C1,283.12078,[M+H]+,60.0,test,CC(C)(C)OC(=O)N1CCc2cc(N)c(Cl)cc2C1 +510710,CC(C)(C)OC(=O)N1CCc2cc(N)c(Cl)cc2C1,283.12078,[M+H]+,30.0,test,CC(C)(C)OC(=O)N1CCc2cc(N)c(Cl)cc2C1 +510711,CC(C)(C)OC(=O)N1CCc2cc(N)c(Cl)cc2C1,283.12078,[M+H]+,20.0,test,CC(C)(C)OC(=O)N1CCc2cc(N)c(Cl)cc2C1 +510712,CN(Cc1ccc(Cl)cc1)C(=O)CC1(C)CCS(=O)(=O)N1,331.08777,[M+H]+,20.0,test,CN(Cc1ccc(Cl)cc1)C(=O)CC1(C)CCS(=O)(=O)N1 +510713,CN(Cc1ccc(Cl)cc1)C(=O)CC1(C)CCS(=O)(=O)N1,331.08777,[M+H]+,20.0,test,CN(Cc1ccc(Cl)cc1)C(=O)CC1(C)CCS(=O)(=O)N1 +510714,CN(Cc1ccc(Cl)cc1)C(=O)CC1(C)CCS(=O)(=O)N1,331.08777,[M+H]+,60.0,test,CN(Cc1ccc(Cl)cc1)C(=O)CC1(C)CCS(=O)(=O)N1 +510715,CN(Cc1ccc(Cl)cc1)C(=O)CC1(C)CCS(=O)(=O)N1,331.08777,[M+H]+,30.0,test,CN(Cc1ccc(Cl)cc1)C(=O)CC1(C)CCS(=O)(=O)N1 +510716,CN(Cc1ccc(Cl)cc1)C(=O)CC1(C)CCS(=O)(=O)N1,331.08777,[M+H]+,20.0,test,CN(Cc1ccc(Cl)cc1)C(=O)CC1(C)CCS(=O)(=O)N1 +510717,O=S(=O)(NC1CN(C2CCOCC2)C1)c1ccccc1Cl,331.08777,[M+H]+,20.0,test,O=S(=O)(NC1CN(C2CCOCC2)C1)c1ccccc1Cl +510718,O=S(=O)(NC1CN(C2CCOCC2)C1)c1ccccc1Cl,331.08777,[M+H]+,20.0,test,O=S(=O)(NC1CN(C2CCOCC2)C1)c1ccccc1Cl +510719,O=S(=O)(NC1CN(C2CCOCC2)C1)c1ccccc1Cl,331.08777,[M+H]+,45.0,test,O=S(=O)(NC1CN(C2CCOCC2)C1)c1ccccc1Cl +510720,O=S(=O)(NC1CN(C2CCOCC2)C1)c1ccccc1Cl,331.08777,[M+H]+,60.0,test,O=S(=O)(NC1CN(C2CCOCC2)C1)c1ccccc1Cl +510721,O=S(=O)(NC1CN(C2CCOCC2)C1)c1ccccc1Cl,331.08777,[M+H]+,20.0,test,O=S(=O)(NC1CN(C2CCOCC2)C1)c1ccccc1Cl +510722,O=S(=O)(NC1CN(C2CCOCC2)C1)c1ccccc1Cl,331.08777,[M+H]+,45.0,test,O=S(=O)(NC1CN(C2CCOCC2)C1)c1ccccc1Cl +510723,O=S(=O)(NC1CN(C2CCOCC2)C1)c1ccccc1Cl,331.08777,[M+H]+,60.0,test,O=S(=O)(NC1CN(C2CCOCC2)C1)c1ccccc1Cl +510724,O=S(=O)(NC1CN(C2CCOCC2)C1)c1ccccc1Cl,331.08777,[M+H]+,20.0,test,O=S(=O)(NC1CN(C2CCOCC2)C1)c1ccccc1Cl +510725,CC(=O)OC(C)(C)C(=O)Nc1ccc2c(c1)N(C)S(=O)(=O)N2C,340.09727,[M-H]-,20.0,test,CC(=O)OC(C)(C)C(=O)Nc1ccc2c(c1)N(C)S(=O)(=O)N2C +510726,CC(=O)OC(C)(C)C(=O)Nc1ccc2c(c1)N(C)S(=O)(=O)N2C,340.09727,[M-H]-,20.0,test,CC(=O)OC(C)(C)C(=O)Nc1ccc2c(c1)N(C)S(=O)(=O)N2C +510727,CC(=O)OC(C)(C)C(=O)Nc1ccc2c(c1)N(C)S(=O)(=O)N2C,340.09727,[M-H]-,60.0,test,CC(=O)OC(C)(C)C(=O)Nc1ccc2c(c1)N(C)S(=O)(=O)N2C +510728,CC(=O)OC(C)(C)C(=O)Nc1ccc2c(c1)N(C)S(=O)(=O)N2C,340.09727,[M-H]-,15.0,test,CC(=O)OC(C)(C)C(=O)Nc1ccc2c(c1)N(C)S(=O)(=O)N2C +510729,CC(=O)OC(C)(C)C(=O)Nc1ccc2c(c1)N(C)S(=O)(=O)N2C,340.09727,[M-H]-,20.0,test,CC(=O)OC(C)(C)C(=O)Nc1ccc2c(c1)N(C)S(=O)(=O)N2C +510730,CC(=O)OC(C)(C)C(=O)Nc1ccc2c(c1)N(C)S(=O)(=O)N2C,376.07394,[M+Cl]-,20.0,test,CC(=O)OC(C)(C)C(=O)Nc1ccc2c(c1)N(C)S(=O)(=O)N2C +510731,CC(=O)OC(C)(C)C(=O)Nc1ccc2c(c1)N(C)S(=O)(=O)N2C,376.07394,[M+Cl]-,20.0,test,CC(=O)OC(C)(C)C(=O)Nc1ccc2c(c1)N(C)S(=O)(=O)N2C +510732,CC(=O)OC(C)(C)C(=O)Nc1ccc2c(c1)N(C)S(=O)(=O)N2C,376.07394,[M+Cl]-,60.0,test,CC(=O)OC(C)(C)C(=O)Nc1ccc2c(c1)N(C)S(=O)(=O)N2C +510733,CC(=O)OC(C)(C)C(=O)Nc1ccc2c(c1)N(C)S(=O)(=O)N2C,376.07394,[M+Cl]-,15.0,test,CC(=O)OC(C)(C)C(=O)Nc1ccc2c(c1)N(C)S(=O)(=O)N2C +510734,CC(=O)OC(C)(C)C(=O)Nc1ccc2c(c1)N(C)S(=O)(=O)N2C,376.07394,[M+Cl]-,20.0,test,CC(=O)OC(C)(C)C(=O)Nc1ccc2c(c1)N(C)S(=O)(=O)N2C +510735,CC(=O)OC(C)(C)C(=O)Nc1ccc2c(c1)N(C)S(=O)(=O)N2C,386.10274,[M+FA]-,20.0,test,CC(=O)OC(C)(C)C(=O)Nc1ccc2c(c1)N(C)S(=O)(=O)N2C +510736,CC(=O)OC(C)(C)C(=O)Nc1ccc2c(c1)N(C)S(=O)(=O)N2C,386.10274,[M+FA]-,20.0,test,CC(=O)OC(C)(C)C(=O)Nc1ccc2c(c1)N(C)S(=O)(=O)N2C +510737,CC(=O)OC(C)(C)C(=O)Nc1ccc2c(c1)N(C)S(=O)(=O)N2C,386.10274,[M+FA]-,60.0,test,CC(=O)OC(C)(C)C(=O)Nc1ccc2c(c1)N(C)S(=O)(=O)N2C +510738,CC(=O)OC(C)(C)C(=O)Nc1ccc2c(c1)N(C)S(=O)(=O)N2C,386.10274,[M+FA]-,15.0,test,CC(=O)OC(C)(C)C(=O)Nc1ccc2c(c1)N(C)S(=O)(=O)N2C +510739,CC(=O)OC(C)(C)C(=O)Nc1ccc2c(c1)N(C)S(=O)(=O)N2C,386.10274,[M+FA]-,20.0,test,CC(=O)OC(C)(C)C(=O)Nc1ccc2c(c1)N(C)S(=O)(=O)N2C +510740,CC(=O)OC(C)(C)C(=O)Nc1ccc2c(c1)N(C)S(=O)(=O)N2C,342.11182,[M+H]+,20.0,test,CC(=O)OC(C)(C)C(=O)Nc1ccc2c(c1)N(C)S(=O)(=O)N2C +510741,CC(=O)OC(C)(C)C(=O)Nc1ccc2c(c1)N(C)S(=O)(=O)N2C,342.11182,[M+H]+,20.0,test,CC(=O)OC(C)(C)C(=O)Nc1ccc2c(c1)N(C)S(=O)(=O)N2C +510742,CC(=O)OC(C)(C)C(=O)Nc1ccc2c(c1)N(C)S(=O)(=O)N2C,342.11182,[M+H]+,60.0,test,CC(=O)OC(C)(C)C(=O)Nc1ccc2c(c1)N(C)S(=O)(=O)N2C +510743,CC(=O)OC(C)(C)C(=O)Nc1ccc2c(c1)N(C)S(=O)(=O)N2C,342.11182,[M+H]+,15.0,test,CC(=O)OC(C)(C)C(=O)Nc1ccc2c(c1)N(C)S(=O)(=O)N2C +510744,CC(=O)OC(C)(C)C(=O)Nc1ccc2c(c1)N(C)S(=O)(=O)N2C,342.11182,[M+H]+,20.0,test,CC(=O)OC(C)(C)C(=O)Nc1ccc2c(c1)N(C)S(=O)(=O)N2C +510745,C[C@@H]1COCCN1Cc1cn(-c2cc(CO)ncc2)nn1,334.15208,[M+FA]-,20.0,test,C[C@@H]1COCCN1Cc1cn(-c2ccnc(CO)c2)nn1 +510746,C[C@@H]1COCCN1Cc1cn(-c2cc(CO)ncc2)nn1,334.15208,[M+FA]-,60.0,test,C[C@@H]1COCCN1Cc1cn(-c2ccnc(CO)c2)nn1 +510747,C[C@@H]1COCCN1Cc1cn(-c2cc(CO)ncc2)nn1,334.15208,[M+FA]-,15.0,test,C[C@@H]1COCCN1Cc1cn(-c2ccnc(CO)c2)nn1 +510748,C[C@@H]1COCCN1Cc1cn(-c2cc(CO)ncc2)nn1,334.15208,[M+FA]-,20.0,test,C[C@@H]1COCCN1Cc1cn(-c2ccnc(CO)c2)nn1 +510749,Cc1cc(=O)[nH]c(N[C@@H]2CC(Cn3cccn3)C[C@H]2O)n1,288.1466,[M-H]-,20.0,test,Cc1cc(=O)[nH]c(N[C@@H]2CC(Cn3cccn3)C[C@H]2O)n1 +510750,Cc1cc(=O)[nH]c(N[C@@H]2CC(Cn3cccn3)C[C@H]2O)n1,288.1466,[M-H]-,20.0,test,Cc1cc(=O)[nH]c(N[C@@H]2CC(Cn3cccn3)C[C@H]2O)n1 +510751,Cc1cc(=O)[nH]c(N[C@@H]2CC(Cn3cccn3)C[C@H]2O)n1,288.1466,[M-H]-,60.0,test,Cc1cc(=O)[nH]c(N[C@@H]2CC(Cn3cccn3)C[C@H]2O)n1 +510752,Cc1cc(=O)[nH]c(N[C@@H]2CC(Cn3cccn3)C[C@H]2O)n1,288.1466,[M-H]-,30.0,test,Cc1cc(=O)[nH]c(N[C@@H]2CC(Cn3cccn3)C[C@H]2O)n1 +510753,Cc1cc(=O)[nH]c(N[C@@H]2CC(Cn3cccn3)C[C@H]2O)n1,288.1466,[M-H]-,20.0,test,Cc1cc(=O)[nH]c(N[C@@H]2CC(Cn3cccn3)C[C@H]2O)n1 +510754,Cc1cc(=O)[nH]c(N[C@@H]2CC(Cn3cccn3)C[C@H]2O)n1,288.1466,[M-H]-,60.0,test,Cc1cc(=O)[nH]c(N[C@@H]2CC(Cn3cccn3)C[C@H]2O)n1 +510755,Cc1cc(=O)[nH]c(N[C@@H]2CC(Cn3cccn3)C[C@H]2O)n1,288.1466,[M-H]-,30.0,test,Cc1cc(=O)[nH]c(N[C@@H]2CC(Cn3cccn3)C[C@H]2O)n1 +510756,Cc1cc(=O)[nH]c(N[C@@H]2CC(Cn3cccn3)C[C@H]2O)n1,288.1466,[M-H]-,20.0,test,Cc1cc(=O)[nH]c(N[C@@H]2CC(Cn3cccn3)C[C@H]2O)n1 +510757,Cc1cc(=O)[nH]c(N[C@@H]2CC(Cn3cccn3)C[C@H]2O)n1,334.15208,[M+FA]-,20.0,test,Cc1cc(=O)[nH]c(N[C@@H]2CC(Cn3cccn3)C[C@H]2O)n1 +510758,Cc1cc(=O)[nH]c(N[C@@H]2CC(Cn3cccn3)C[C@H]2O)n1,334.15208,[M+FA]-,20.0,test,Cc1cc(=O)[nH]c(N[C@@H]2CC(Cn3cccn3)C[C@H]2O)n1 +510759,Cc1cc(=O)[nH]c(N[C@@H]2CC(Cn3cccn3)C[C@H]2O)n1,334.15208,[M+FA]-,60.0,test,Cc1cc(=O)[nH]c(N[C@@H]2CC(Cn3cccn3)C[C@H]2O)n1 +510760,Cc1cc(=O)[nH]c(N[C@@H]2CC(Cn3cccn3)C[C@H]2O)n1,334.15208,[M+FA]-,15.0,test,Cc1cc(=O)[nH]c(N[C@@H]2CC(Cn3cccn3)C[C@H]2O)n1 +510761,Cc1cc(=O)[nH]c(N[C@@H]2CC(Cn3cccn3)C[C@H]2O)n1,334.15208,[M+FA]-,20.0,test,Cc1cc(=O)[nH]c(N[C@@H]2CC(Cn3cccn3)C[C@H]2O)n1 +510762,CC(C)(O)C(C)(C)NC(=O)c1cnc(-n2cncn2)cc1,288.1466,[M-H]-,20.0,test,CC(C)(O)C(C)(C)NC(=O)c1ccc(-n2cncn2)nc1 +510763,CC(C)(O)C(C)(C)NC(=O)c1cnc(-n2cncn2)cc1,288.1466,[M-H]-,20.0,test,CC(C)(O)C(C)(C)NC(=O)c1ccc(-n2cncn2)nc1 +510764,CC(C)(O)C(C)(C)NC(=O)c1cnc(-n2cncn2)cc1,288.1466,[M-H]-,60.0,test,CC(C)(O)C(C)(C)NC(=O)c1ccc(-n2cncn2)nc1 +510765,CC(C)(O)C(C)(C)NC(=O)c1cnc(-n2cncn2)cc1,288.1466,[M-H]-,30.0,test,CC(C)(O)C(C)(C)NC(=O)c1ccc(-n2cncn2)nc1 +510766,CC(C)(O)C(C)(C)NC(=O)c1cnc(-n2cncn2)cc1,288.1466,[M-H]-,20.0,test,CC(C)(O)C(C)(C)NC(=O)c1ccc(-n2cncn2)nc1 +510767,CC(C)(O)C(C)(C)NC(=O)c1cnc(-n2cncn2)cc1,288.1466,[M-H]-,60.0,test,CC(C)(O)C(C)(C)NC(=O)c1ccc(-n2cncn2)nc1 +510768,CC(C)(O)C(C)(C)NC(=O)c1cnc(-n2cncn2)cc1,288.1466,[M-H]-,30.0,test,CC(C)(O)C(C)(C)NC(=O)c1ccc(-n2cncn2)nc1 +510769,CC(C)(O)C(C)(C)NC(=O)c1cnc(-n2cncn2)cc1,288.1466,[M-H]-,20.0,test,CC(C)(O)C(C)(C)NC(=O)c1ccc(-n2cncn2)nc1 +510770,CC(C)(O)C(C)(C)NC(=O)c1cnc(-n2cncn2)cc1,324.12328,[M+Cl]-,20.0,test,CC(C)(O)C(C)(C)NC(=O)c1ccc(-n2cncn2)nc1 +510771,CC(C)(O)C(C)(C)NC(=O)c1cnc(-n2cncn2)cc1,324.12328,[M+Cl]-,20.0,test,CC(C)(O)C(C)(C)NC(=O)c1ccc(-n2cncn2)nc1 +510772,CC(C)(O)C(C)(C)NC(=O)c1cnc(-n2cncn2)cc1,324.12328,[M+Cl]-,60.0,test,CC(C)(O)C(C)(C)NC(=O)c1ccc(-n2cncn2)nc1 +510773,CC(C)(O)C(C)(C)NC(=O)c1cnc(-n2cncn2)cc1,324.12328,[M+Cl]-,15.0,test,CC(C)(O)C(C)(C)NC(=O)c1ccc(-n2cncn2)nc1 +510774,CC(C)(O)C(C)(C)NC(=O)c1cnc(-n2cncn2)cc1,324.12328,[M+Cl]-,20.0,test,CC(C)(O)C(C)(C)NC(=O)c1ccc(-n2cncn2)nc1 +510775,COCCN1CCN(c2c3nc[nH]c(=O)c3ccn2)CC1,288.1466,[M-H]-,20.0,test,COCCN1CCN(c2nccc3c(=O)[nH]cnc23)CC1 +510776,COCCN1CCN(c2c3nc[nH]c(=O)c3ccn2)CC1,288.1466,[M-H]-,20.0,test,COCCN1CCN(c2nccc3c(=O)[nH]cnc23)CC1 +510777,COCCN1CCN(c2c3nc[nH]c(=O)c3ccn2)CC1,288.1466,[M-H]-,60.0,test,COCCN1CCN(c2nccc3c(=O)[nH]cnc23)CC1 +510778,COCCN1CCN(c2c3nc[nH]c(=O)c3ccn2)CC1,288.1466,[M-H]-,20.0,test,COCCN1CCN(c2nccc3c(=O)[nH]cnc23)CC1 +510779,COCCN1CCN(c2c3nc[nH]c(=O)c3ccn2)CC1,288.1466,[M-H]-,60.0,test,COCCN1CCN(c2nccc3c(=O)[nH]cnc23)CC1 +510780,Cc1cc(=O)[nH]c(N[C@@H]2CC(Cn3cccn3)C[C@H]2O)n1,290.16115,[M+H]+,20.0,test,Cc1cc(=O)[nH]c(N[C@@H]2CC(Cn3cccn3)C[C@H]2O)n1 +510781,Cc1cc(=O)[nH]c(N[C@@H]2CC(Cn3cccn3)C[C@H]2O)n1,290.16115,[M+H]+,20.0,test,Cc1cc(=O)[nH]c(N[C@@H]2CC(Cn3cccn3)C[C@H]2O)n1 +510782,Cc1cc(=O)[nH]c(N[C@@H]2CC(Cn3cccn3)C[C@H]2O)n1,290.16115,[M+H]+,60.0,test,Cc1cc(=O)[nH]c(N[C@@H]2CC(Cn3cccn3)C[C@H]2O)n1 +510783,Cc1cc(=O)[nH]c(N[C@@H]2CC(Cn3cccn3)C[C@H]2O)n1,290.16115,[M+H]+,30.0,test,Cc1cc(=O)[nH]c(N[C@@H]2CC(Cn3cccn3)C[C@H]2O)n1 +510784,Cc1cc(=O)[nH]c(N[C@@H]2CC(Cn3cccn3)C[C@H]2O)n1,290.16115,[M+H]+,20.0,test,Cc1cc(=O)[nH]c(N[C@@H]2CC(Cn3cccn3)C[C@H]2O)n1 +510785,COc1ccc(Cn2nnnc2N2CCCOCC2)cc1,271.14277,[M-H2O]+,20.0,test,COc1ccc(Cn2nnnc2N2CCCOCC2)cc1 +510786,COc1ccc(Cn2nnnc2N2CCCOCC2)cc1,271.14277,[M-H2O]+,20.0,test,COc1ccc(Cn2nnnc2N2CCCOCC2)cc1 +510787,COc1ccc(Cn2nnnc2N2CCCOCC2)cc1,271.14277,[M-H2O]+,60.0,test,COc1ccc(Cn2nnnc2N2CCCOCC2)cc1 +510788,COc1ccc(Cn2nnnc2N2CCCOCC2)cc1,271.14277,[M-H2O]+,30.0,test,COc1ccc(Cn2nnnc2N2CCCOCC2)cc1 +510789,COc1ccc(Cn2nnnc2N2CCCOCC2)cc1,271.14277,[M-H2O]+,20.0,test,COc1ccc(Cn2nnnc2N2CCCOCC2)cc1 +510790,COc1ccc(Cn2nnnc2N2CCCOCC2)cc1,271.14277,[M-H2O]+,60.0,test,COc1ccc(Cn2nnnc2N2CCCOCC2)cc1 +510791,COc1ccc(Cn2nnnc2N2CCCOCC2)cc1,271.14277,[M-H2O]+,30.0,test,COc1ccc(Cn2nnnc2N2CCCOCC2)cc1 +510792,COc1ccc(Cn2nnnc2N2CCCOCC2)cc1,271.14277,[M-H2O]+,20.0,test,COc1ccc(Cn2nnnc2N2CCCOCC2)cc1 +510793,COc1ccc(Cn2nnnc2N2CCCOCC2)cc1,290.16115,[M+H]+,20.0,test,COc1ccc(Cn2nnnc2N2CCCOCC2)cc1 +510794,COc1ccc(Cn2nnnc2N2CCCOCC2)cc1,290.16115,[M+H]+,20.0,test,COc1ccc(Cn2nnnc2N2CCCOCC2)cc1 +510795,COc1ccc(Cn2nnnc2N2CCCOCC2)cc1,290.16115,[M+H]+,60.0,test,COc1ccc(Cn2nnnc2N2CCCOCC2)cc1 +510796,COc1ccc(Cn2nnnc2N2CCCOCC2)cc1,290.16115,[M+H]+,15.0,test,COc1ccc(Cn2nnnc2N2CCCOCC2)cc1 +510797,COc1ccc(Cn2nnnc2N2CCCOCC2)cc1,290.16115,[M+H]+,20.0,test,COc1ccc(Cn2nnnc2N2CCCOCC2)cc1 +510798,COc1nc(N2CC(OC)(c3ccnn3C)C2)nc(C)c1,290.16115,[M+H]+,20.0,test,COc1cc(C)nc(N2CC(OC)(c3ccnn3C)C2)n1 +510799,COc1nc(N2CC(OC)(c3ccnn3C)C2)nc(C)c1,290.16115,[M+H]+,20.0,test,COc1cc(C)nc(N2CC(OC)(c3ccnn3C)C2)n1 +510800,COc1nc(N2CC(OC)(c3ccnn3C)C2)nc(C)c1,290.16115,[M+H]+,60.0,test,COc1cc(C)nc(N2CC(OC)(c3ccnn3C)C2)n1 +510801,COc1nc(N2CC(OC)(c3ccnn3C)C2)nc(C)c1,290.16115,[M+H]+,30.0,test,COc1cc(C)nc(N2CC(OC)(c3ccnn3C)C2)n1 +510802,COc1nc(N2CC(OC)(c3ccnn3C)C2)nc(C)c1,290.16115,[M+H]+,20.0,test,COc1cc(C)nc(N2CC(OC)(c3ccnn3C)C2)n1 +510803,COc1nc(N2CC(OC)(c3ccnn3C)C2)nc(C)c1,290.16115,[M+H]+,60.0,test,COc1cc(C)nc(N2CC(OC)(c3ccnn3C)C2)n1 +510804,COc1nc(N2CC(OC)(c3ccnn3C)C2)nc(C)c1,290.16115,[M+H]+,30.0,test,COc1cc(C)nc(N2CC(OC)(c3ccnn3C)C2)n1 +510805,COc1nc(N2CC(OC)(c3ccnn3C)C2)nc(C)c1,290.16115,[M+H]+,20.0,test,COc1cc(C)nc(N2CC(OC)(c3ccnn3C)C2)n1 +510806,Cc1nn(C)c(C(=O)N2CCC(c3nc(C)no3)CC2)c1,290.16115,[M+H]+,20.0,test,Cc1cc(C(=O)N2CCC(c3nc(C)no3)CC2)n(C)n1 +510807,Cc1nn(C)c(C(=O)N2CCC(c3nc(C)no3)CC2)c1,290.16115,[M+H]+,20.0,test,Cc1cc(C(=O)N2CCC(c3nc(C)no3)CC2)n(C)n1 +510808,Cc1nn(C)c(C(=O)N2CCC(c3nc(C)no3)CC2)c1,290.16115,[M+H]+,30.0,test,Cc1cc(C(=O)N2CCC(c3nc(C)no3)CC2)n(C)n1 +510809,Cc1nn(C)c(C(=O)N2CCC(c3nc(C)no3)CC2)c1,290.16115,[M+H]+,60.0,test,Cc1cc(C(=O)N2CCC(c3nc(C)no3)CC2)n(C)n1 +510810,Cc1nn(C)c(C(=O)N2CCC(c3nc(C)no3)CC2)c1,290.16115,[M+H]+,15.0,test,Cc1cc(C(=O)N2CCC(c3nc(C)no3)CC2)n(C)n1 +510811,Cc1nn(C)c(C(=O)N2CCC(c3nc(C)no3)CC2)c1,290.16115,[M+H]+,20.0,test,Cc1cc(C(=O)N2CCC(c3nc(C)no3)CC2)n(C)n1 +510812,Cc1nn(C)c(C(=O)N2CCC(c3nc(C)no3)CC2)c1,290.16115,[M+H]+,60.0,test,Cc1cc(C(=O)N2CCC(c3nc(C)no3)CC2)n(C)n1 +510813,Cc1nn(C)c(C(=O)N2CCC(c3nc(C)no3)CC2)c1,290.16115,[M+H]+,20.0,test,Cc1cc(C(=O)N2CCC(c3nc(C)no3)CC2)n(C)n1 +510814,C[C@@H]1COCCN1Cc1cn(-c2cc(CO)ncc2)nn1,290.16115,[M+H]+,20.0,test,C[C@@H]1COCCN1Cc1cn(-c2ccnc(CO)c2)nn1 +510815,C[C@@H]1COCCN1Cc1cn(-c2cc(CO)ncc2)nn1,290.16115,[M+H]+,20.0,test,C[C@@H]1COCCN1Cc1cn(-c2ccnc(CO)c2)nn1 +510816,C[C@@H]1COCCN1Cc1cn(-c2cc(CO)ncc2)nn1,290.16115,[M+H]+,60.0,test,C[C@@H]1COCCN1Cc1cn(-c2ccnc(CO)c2)nn1 +510817,C[C@@H]1COCCN1Cc1cn(-c2cc(CO)ncc2)nn1,290.16115,[M+H]+,30.0,test,C[C@@H]1COCCN1Cc1cn(-c2ccnc(CO)c2)nn1 +510818,C[C@@H]1COCCN1Cc1cn(-c2cc(CO)ncc2)nn1,290.16115,[M+H]+,20.0,test,C[C@@H]1COCCN1Cc1cn(-c2ccnc(CO)c2)nn1 +510819,C[C@@H]1COCCN1Cc1cn(-c2cc(CO)ncc2)nn1,290.16115,[M+H]+,60.0,test,C[C@@H]1COCCN1Cc1cn(-c2ccnc(CO)c2)nn1 +510820,C[C@@H]1COCCN1Cc1cn(-c2cc(CO)ncc2)nn1,290.16115,[M+H]+,30.0,test,C[C@@H]1COCCN1Cc1cn(-c2ccnc(CO)c2)nn1 +510821,C[C@@H]1COCCN1Cc1cn(-c2cc(CO)ncc2)nn1,290.16115,[M+H]+,20.0,test,C[C@@H]1COCCN1Cc1cn(-c2ccnc(CO)c2)nn1 +510822,Cn1cnc(C(=O)NCC2(c3cn(C)nc3)CCCO2)c1,290.16115,[M+H]+,20.0,test,Cn1cnc(C(=O)NCC2(c3cnn(C)c3)CCCO2)c1 +510823,Cn1cnc(C(=O)NCC2(c3cn(C)nc3)CCCO2)c1,290.16115,[M+H]+,20.0,test,Cn1cnc(C(=O)NCC2(c3cnn(C)c3)CCCO2)c1 +510824,Cn1cnc(C(=O)NCC2(c3cn(C)nc3)CCCO2)c1,290.16115,[M+H]+,60.0,test,Cn1cnc(C(=O)NCC2(c3cnn(C)c3)CCCO2)c1 +510825,Cn1cnc(C(=O)NCC2(c3cn(C)nc3)CCCO2)c1,290.16115,[M+H]+,15.0,test,Cn1cnc(C(=O)NCC2(c3cnn(C)c3)CCCO2)c1 +510826,Cn1cnc(C(=O)NCC2(c3cn(C)nc3)CCCO2)c1,290.16115,[M+H]+,20.0,test,Cn1cnc(C(=O)NCC2(c3cnn(C)c3)CCCO2)c1 +510827,Cn1cnc(C(=O)NCC2(c3cn(C)nc3)CCCO2)c1,290.16115,[M+H]+,60.0,test,Cn1cnc(C(=O)NCC2(c3cnn(C)c3)CCCO2)c1 +510828,Cn1cnc(C(=O)NCC2(c3cn(C)nc3)CCCO2)c1,290.16115,[M+H]+,15.0,test,Cn1cnc(C(=O)NCC2(c3cnn(C)c3)CCCO2)c1 +510829,Cn1cnc(C(=O)NCC2(c3cn(C)nc3)CCCO2)c1,290.16115,[M+H]+,20.0,test,Cn1cnc(C(=O)NCC2(c3cnn(C)c3)CCCO2)c1 +510830,COc1ccccc1Cn1cc(CNC(=O)N(C)C)nn1,271.14277,[M-H2O]+,20.0,test,COc1ccccc1Cn1cc(CNC(=O)N(C)C)nn1 +510831,COc1ccccc1Cn1cc(CNC(=O)N(C)C)nn1,271.14277,[M-H2O]+,20.0,test,COc1ccccc1Cn1cc(CNC(=O)N(C)C)nn1 +510832,COc1ccccc1Cn1cc(CNC(=O)N(C)C)nn1,271.14277,[M-H2O]+,30.0,test,COc1ccccc1Cn1cc(CNC(=O)N(C)C)nn1 +510833,COc1ccccc1Cn1cc(CNC(=O)N(C)C)nn1,271.14277,[M-H2O]+,60.0,test,COc1ccccc1Cn1cc(CNC(=O)N(C)C)nn1 +510834,COc1ccccc1Cn1cc(CNC(=O)N(C)C)nn1,271.14277,[M-H2O]+,15.0,test,COc1ccccc1Cn1cc(CNC(=O)N(C)C)nn1 +510835,COc1ccccc1Cn1cc(CNC(=O)N(C)C)nn1,271.14277,[M-H2O]+,20.0,test,COc1ccccc1Cn1cc(CNC(=O)N(C)C)nn1 +510836,COc1ccccc1Cn1cc(CNC(=O)N(C)C)nn1,271.14277,[M-H2O]+,60.0,test,COc1ccccc1Cn1cc(CNC(=O)N(C)C)nn1 +510837,COc1ccccc1Cn1cc(CNC(=O)N(C)C)nn1,271.14277,[M-H2O]+,20.0,test,COc1ccccc1Cn1cc(CNC(=O)N(C)C)nn1 +510838,COc1ccccc1Cn1cc(CNC(=O)N(C)C)nn1,290.16115,[M+H]+,20.0,test,COc1ccccc1Cn1cc(CNC(=O)N(C)C)nn1 +510839,COc1ccccc1Cn1cc(CNC(=O)N(C)C)nn1,290.16115,[M+H]+,20.0,test,COc1ccccc1Cn1cc(CNC(=O)N(C)C)nn1 +510840,COc1ccccc1Cn1cc(CNC(=O)N(C)C)nn1,290.16115,[M+H]+,15.0,test,COc1ccccc1Cn1cc(CNC(=O)N(C)C)nn1 +510841,COc1ccccc1Cn1cc(CNC(=O)N(C)C)nn1,290.16115,[M+H]+,60.0,test,COc1ccccc1Cn1cc(CNC(=O)N(C)C)nn1 +510842,COc1ccccc1Cn1cc(CNC(=O)N(C)C)nn1,290.16115,[M+H]+,30.0,test,COc1ccccc1Cn1cc(CNC(=O)N(C)C)nn1 +510843,COc1ccccc1Cn1cc(CNC(=O)N(C)C)nn1,290.16115,[M+H]+,20.0,test,COc1ccccc1Cn1cc(CNC(=O)N(C)C)nn1 +510844,COc1ccccc1Cn1cc(CNC(=O)N(C)C)nn1,290.16115,[M+H]+,60.0,test,COc1ccccc1Cn1cc(CNC(=O)N(C)C)nn1 +510845,COc1ccccc1Cn1cc(CNC(=O)N(C)C)nn1,290.16115,[M+H]+,20.0,test,COc1ccccc1Cn1cc(CNC(=O)N(C)C)nn1 +510846,COCCc1nc(-c2cnc(C3CCCC3)nc2N)no1,290.16115,[M+H]+,20.0,test,COCCc1nc(-c2cnc(C3CCCC3)nc2N)no1 +510847,COCCc1nc(-c2cnc(C3CCCC3)nc2N)no1,290.16115,[M+H]+,20.0,test,COCCc1nc(-c2cnc(C3CCCC3)nc2N)no1 +510848,COCCc1nc(-c2cnc(C3CCCC3)nc2N)no1,290.16115,[M+H]+,60.0,test,COCCc1nc(-c2cnc(C3CCCC3)nc2N)no1 +510849,COCCc1nc(-c2cnc(C3CCCC3)nc2N)no1,290.16115,[M+H]+,20.0,test,COCCc1nc(-c2cnc(C3CCCC3)nc2N)no1 +510850,COCCc1nc(-c2cnc(C3CCCC3)nc2N)no1,290.16115,[M+H]+,45.0,test,COCCc1nc(-c2cnc(C3CCCC3)nc2N)no1 +510851,COCCc1nc(-c2cnc(C3CCCC3)nc2N)no1,290.16115,[M+H]+,60.0,test,COCCc1nc(-c2cnc(C3CCCC3)nc2N)no1 +510852,COCCc1nc(-c2cnc(C3CCCC3)nc2N)no1,290.16115,[M+H]+,20.0,test,COCCc1nc(-c2cnc(C3CCCC3)nc2N)no1 +510853,COCCc1nc(-c2cnc(C3CCCC3)nc2N)no1,290.16115,[M+H]+,45.0,test,COCCc1nc(-c2cnc(C3CCCC3)nc2N)no1 +510854,Cc1noc(C(C)NC(=O)c2c3CCCCc3nn2C)n1,290.16115,[M+H]+,20.0,test,Cc1noc(C(C)NC(=O)c2c3c(nn2C)CCCC3)n1 +510855,Cc1noc(C(C)NC(=O)c2c3CCCCc3nn2C)n1,290.16115,[M+H]+,20.0,test,Cc1noc(C(C)NC(=O)c2c3c(nn2C)CCCC3)n1 +510856,Cc1noc(C(C)NC(=O)c2c3CCCCc3nn2C)n1,290.16115,[M+H]+,60.0,test,Cc1noc(C(C)NC(=O)c2c3c(nn2C)CCCC3)n1 +510857,Cc1noc(C(C)NC(=O)c2c3CCCCc3nn2C)n1,290.16115,[M+H]+,30.0,test,Cc1noc(C(C)NC(=O)c2c3c(nn2C)CCCC3)n1 +510858,Cc1noc(C(C)NC(=O)c2c3CCCCc3nn2C)n1,290.16115,[M+H]+,20.0,test,Cc1noc(C(C)NC(=O)c2c3c(nn2C)CCCC3)n1 +510859,Cc1noc(C(C)NC(=O)c2c3CCCCc3nn2C)n1,290.16115,[M+H]+,60.0,test,Cc1noc(C(C)NC(=O)c2c3c(nn2C)CCCC3)n1 +510860,Cc1noc(C(C)NC(=O)c2c3CCCCc3nn2C)n1,290.16115,[M+H]+,30.0,test,Cc1noc(C(C)NC(=O)c2c3c(nn2C)CCCC3)n1 +510861,Cc1noc(C(C)NC(=O)c2c3CCCCc3nn2C)n1,290.16115,[M+H]+,20.0,test,Cc1noc(C(C)NC(=O)c2c3c(nn2C)CCCC3)n1 +510862,COC(=O)C1CCc2nnc(Cn3nc(C)cc3C)n2C1,290.16115,[M+H]+,20.0,test,COC(=O)C1CCc2nnc(Cn3nc(C)cc3C)n2C1 +510863,COC(=O)C1CCc2nnc(Cn3nc(C)cc3C)n2C1,290.16115,[M+H]+,20.0,test,COC(=O)C1CCc2nnc(Cn3nc(C)cc3C)n2C1 +510864,COC(=O)C1CCc2nnc(Cn3nc(C)cc3C)n2C1,290.16115,[M+H]+,60.0,test,COC(=O)C1CCc2nnc(Cn3nc(C)cc3C)n2C1 +510865,COC(=O)C1CCc2nnc(Cn3nc(C)cc3C)n2C1,290.16115,[M+H]+,20.0,test,COC(=O)C1CCc2nnc(Cn3nc(C)cc3C)n2C1 +510866,COC(=O)C1CCc2nnc(Cn3nc(C)cc3C)n2C1,290.16115,[M+H]+,45.0,test,COC(=O)C1CCc2nnc(Cn3nc(C)cc3C)n2C1 +510867,COC(=O)C1CCc2nnc(Cn3nc(C)cc3C)n2C1,290.16115,[M+H]+,60.0,test,COC(=O)C1CCc2nnc(Cn3nc(C)cc3C)n2C1 +510868,COC(=O)C1CCc2nnc(Cn3nc(C)cc3C)n2C1,290.16115,[M+H]+,20.0,test,COC(=O)C1CCc2nnc(Cn3nc(C)cc3C)n2C1 +510869,COC(=O)C1CCc2nnc(Cn3nc(C)cc3C)n2C1,290.16115,[M+H]+,45.0,test,COC(=O)C1CCc2nnc(Cn3nc(C)cc3C)n2C1 +510870,CC(C)(O)C(C)(C)NC(=O)c1cnc(-n2cncn2)cc1,290.16115,[M+H]+,20.0,test,CC(C)(O)C(C)(C)NC(=O)c1ccc(-n2cncn2)nc1 +510871,CC(C)(O)C(C)(C)NC(=O)c1cnc(-n2cncn2)cc1,290.16115,[M+H]+,20.0,test,CC(C)(O)C(C)(C)NC(=O)c1ccc(-n2cncn2)nc1 +510872,CC(C)(O)C(C)(C)NC(=O)c1cnc(-n2cncn2)cc1,290.16115,[M+H]+,60.0,test,CC(C)(O)C(C)(C)NC(=O)c1ccc(-n2cncn2)nc1 +510873,CC(C)(O)C(C)(C)NC(=O)c1cnc(-n2cncn2)cc1,290.16115,[M+H]+,30.0,test,CC(C)(O)C(C)(C)NC(=O)c1ccc(-n2cncn2)nc1 +510874,CC(C)(O)C(C)(C)NC(=O)c1cnc(-n2cncn2)cc1,290.16115,[M+H]+,20.0,test,CC(C)(O)C(C)(C)NC(=O)c1ccc(-n2cncn2)nc1 +510875,COCCN1CCN(c2c3nc[nH]c(=O)c3ccn2)CC1,290.16115,[M+H]+,20.0,test,COCCN1CCN(c2nccc3c(=O)[nH]cnc23)CC1 +510876,COCCN1CCN(c2c3nc[nH]c(=O)c3ccn2)CC1,290.16115,[M+H]+,20.0,test,COCCN1CCN(c2nccc3c(=O)[nH]cnc23)CC1 +510877,COCCN1CCN(c2c3nc[nH]c(=O)c3ccn2)CC1,290.16115,[M+H]+,60.0,test,COCCN1CCN(c2nccc3c(=O)[nH]cnc23)CC1 +510878,COCCN1CCN(c2c3nc[nH]c(=O)c3ccn2)CC1,290.16115,[M+H]+,30.0,test,COCCN1CCN(c2nccc3c(=O)[nH]cnc23)CC1 +510879,COCCN1CCN(c2c3nc[nH]c(=O)c3ccn2)CC1,290.16115,[M+H]+,20.0,test,COCCN1CCN(c2nccc3c(=O)[nH]cnc23)CC1 +510880,COCCN1CCN(c2c3nc[nH]c(=O)c3ccn2)CC1,290.16115,[M+H]+,60.0,test,COCCN1CCN(c2nccc3c(=O)[nH]cnc23)CC1 +510881,COCCN1CCN(c2c3nc[nH]c(=O)c3ccn2)CC1,290.16115,[M+H]+,30.0,test,COCCN1CCN(c2nccc3c(=O)[nH]cnc23)CC1 +510882,COCCN1CCN(c2c3nc[nH]c(=O)c3ccn2)CC1,290.16115,[M+H]+,20.0,test,COCCN1CCN(c2nccc3c(=O)[nH]cnc23)CC1 +510883,COCCN1CCN(c2c3nc[nH]c(=O)c3ccn2)CC1,307.1877,[M+NH4]+,20.0,test,COCCN1CCN(c2nccc3c(=O)[nH]cnc23)CC1 +510884,COCCN1CCN(c2c3nc[nH]c(=O)c3ccn2)CC1,307.1877,[M+NH4]+,20.0,test,COCCN1CCN(c2nccc3c(=O)[nH]cnc23)CC1 +510885,COCCN1CCN(c2c3nc[nH]c(=O)c3ccn2)CC1,307.1877,[M+NH4]+,30.0,test,COCCN1CCN(c2nccc3c(=O)[nH]cnc23)CC1 +510886,COCCN1CCN(c2c3nc[nH]c(=O)c3ccn2)CC1,307.1877,[M+NH4]+,60.0,test,COCCN1CCN(c2nccc3c(=O)[nH]cnc23)CC1 +510887,COCCN1CCN(c2c3nc[nH]c(=O)c3ccn2)CC1,307.1877,[M+NH4]+,15.0,test,COCCN1CCN(c2nccc3c(=O)[nH]cnc23)CC1 +510888,COCCN1CCN(c2c3nc[nH]c(=O)c3ccn2)CC1,307.1877,[M+NH4]+,20.0,test,COCCN1CCN(c2nccc3c(=O)[nH]cnc23)CC1 +510889,COCCN1CCN(c2c3nc[nH]c(=O)c3ccn2)CC1,307.1877,[M+NH4]+,60.0,test,COCCN1CCN(c2nccc3c(=O)[nH]cnc23)CC1 +510890,COCCN1CCN(c2c3nc[nH]c(=O)c3ccn2)CC1,307.1877,[M+NH4]+,20.0,test,COCCN1CCN(c2nccc3c(=O)[nH]cnc23)CC1 +510891,OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCOC4)ncnc32)[C@H](O)[C@@H]1O,382.13682,[M+FA]-,20.0,test,OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCOC4)ncnc32)[C@H](O)[C@@H]1O +510892,OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCOC4)ncnc32)[C@H](O)[C@@H]1O,382.13682,[M+FA]-,20.0,test,OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCOC4)ncnc32)[C@H](O)[C@@H]1O +510893,OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCOC4)ncnc32)[C@H](O)[C@@H]1O,382.13682,[M+FA]-,60.0,test,OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCOC4)ncnc32)[C@H](O)[C@@H]1O +510894,OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCOC4)ncnc32)[C@H](O)[C@@H]1O,382.13682,[M+FA]-,15.0,test,OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCOC4)ncnc32)[C@H](O)[C@@H]1O +510895,OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCOC4)ncnc32)[C@H](O)[C@@H]1O,382.13682,[M+FA]-,20.0,test,OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCOC4)ncnc32)[C@H](O)[C@@H]1O +510896,OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCOC4)ncnc32)[C@H](O)[C@@H]1O,338.14589,[M+H]+,20.0,test,OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCOC4)ncnc32)[C@H](O)[C@@H]1O +510897,OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCOC4)ncnc32)[C@H](O)[C@@H]1O,338.14589,[M+H]+,20.0,test,OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCOC4)ncnc32)[C@H](O)[C@@H]1O +510898,OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCOC4)ncnc32)[C@H](O)[C@@H]1O,338.14589,[M+H]+,60.0,test,OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCOC4)ncnc32)[C@H](O)[C@@H]1O +510899,OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCOC4)ncnc32)[C@H](O)[C@@H]1O,338.14589,[M+H]+,30.0,test,OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCOC4)ncnc32)[C@H](O)[C@@H]1O +510900,OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCOC4)ncnc32)[C@H](O)[C@@H]1O,338.14589,[M+H]+,20.0,test,OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCOC4)ncnc32)[C@H](O)[C@@H]1O +510901,Cc1cc(C(=O)NCC2(C(=O)O)CCOCC2)c(C)o1,280.11905,[M-H]-,20.0,test,Cc1cc(C(=O)NCC2(C(=O)O)CCOCC2)c(C)o1 +510902,Cc1cc(C(=O)NCC2(C(=O)O)CCOCC2)c(C)o1,280.11905,[M-H]-,20.0,test,Cc1cc(C(=O)NCC2(C(=O)O)CCOCC2)c(C)o1 +510903,Cc1cc(C(=O)NCC2(C(=O)O)CCOCC2)c(C)o1,280.11905,[M-H]-,30.0,test,Cc1cc(C(=O)NCC2(C(=O)O)CCOCC2)c(C)o1 +510904,Cc1cc(C(=O)NCC2(C(=O)O)CCOCC2)c(C)o1,280.11905,[M-H]-,60.0,test,Cc1cc(C(=O)NCC2(C(=O)O)CCOCC2)c(C)o1 +510905,Cc1cc(C(=O)NCC2(C(=O)O)CCOCC2)c(C)o1,280.11905,[M-H]-,20.0,test,Cc1cc(C(=O)NCC2(C(=O)O)CCOCC2)c(C)o1 +510906,Cc1cc(C(=O)NCC2(C(=O)O)CCOCC2)c(C)o1,280.11905,[M-H]-,45.0,test,Cc1cc(C(=O)NCC2(C(=O)O)CCOCC2)c(C)o1 +510907,Cc1cc(C(=O)NCC2(C(=O)O)CCOCC2)c(C)o1,280.11905,[M-H]-,60.0,test,Cc1cc(C(=O)NCC2(C(=O)O)CCOCC2)c(C)o1 +510908,Cc1cc(C(=O)NCC2(C(=O)O)CCOCC2)c(C)o1,280.11905,[M-H]-,20.0,test,Cc1cc(C(=O)NCC2(C(=O)O)CCOCC2)c(C)o1 +510909,COc1cc(OC)cc(C(C(=O)O)N2CCOCC2)c1,282.1336,[M+H]+,20.0,test,COc1cc(OC)cc(C(C(=O)O)N2CCOCC2)c1 +510910,COc1cc(OC)cc(C(C(=O)O)N2CCOCC2)c1,282.1336,[M+H]+,20.0,test,COc1cc(OC)cc(C(C(=O)O)N2CCOCC2)c1 +510911,COc1cc(OC)cc(C(C(=O)O)N2CCOCC2)c1,282.1336,[M+H]+,60.0,test,COc1cc(OC)cc(C(C(=O)O)N2CCOCC2)c1 +510912,COc1cc(OC)cc(C(C(=O)O)N2CCOCC2)c1,282.1336,[M+H]+,30.0,test,COc1cc(OC)cc(C(C(=O)O)N2CCOCC2)c1 +510913,COc1cc(OC)cc(C(C(=O)O)N2CCOCC2)c1,282.1336,[M+H]+,20.0,test,COc1cc(OC)cc(C(C(=O)O)N2CCOCC2)c1 +510914,COc1cc(OC)cc(C(C(=O)O)N2CCOCC2)c1,282.1336,[M+H]+,60.0,test,COc1cc(OC)cc(C(C(=O)O)N2CCOCC2)c1 +510915,COc1cc(OC)cc(C(C(=O)O)N2CCOCC2)c1,282.1336,[M+H]+,30.0,test,COc1cc(OC)cc(C(C(=O)O)N2CCOCC2)c1 +510916,COc1cc(OC)cc(C(C(=O)O)N2CCOCC2)c1,282.1336,[M+H]+,20.0,test,COc1cc(OC)cc(C(C(=O)O)N2CCOCC2)c1 +510917,Cc1cc(C(=O)NCC2(C(=O)O)CCOCC2)c(C)o1,264.12304,[M+H-H2O]+,20.0,test,Cc1cc(C(=O)NCC2(C(=O)O)CCOCC2)c(C)o1 +510918,Cc1cc(C(=O)NCC2(C(=O)O)CCOCC2)c(C)o1,264.12304,[M+H-H2O]+,20.0,test,Cc1cc(C(=O)NCC2(C(=O)O)CCOCC2)c(C)o1 +510919,Cc1cc(C(=O)NCC2(C(=O)O)CCOCC2)c(C)o1,264.12304,[M+H-H2O]+,60.0,test,Cc1cc(C(=O)NCC2(C(=O)O)CCOCC2)c(C)o1 +510920,Cc1cc(C(=O)NCC2(C(=O)O)CCOCC2)c(C)o1,264.12304,[M+H-H2O]+,30.0,test,Cc1cc(C(=O)NCC2(C(=O)O)CCOCC2)c(C)o1 +510921,Cc1cc(C(=O)NCC2(C(=O)O)CCOCC2)c(C)o1,264.12304,[M+H-H2O]+,20.0,test,Cc1cc(C(=O)NCC2(C(=O)O)CCOCC2)c(C)o1 +510922,Cc1cc(C(=O)NCC2(C(=O)O)CCOCC2)c(C)o1,282.1336,[M+H]+,20.0,test,Cc1cc(C(=O)NCC2(C(=O)O)CCOCC2)c(C)o1 +510923,Cc1cc(C(=O)NCC2(C(=O)O)CCOCC2)c(C)o1,282.1336,[M+H]+,20.0,test,Cc1cc(C(=O)NCC2(C(=O)O)CCOCC2)c(C)o1 +510924,Cc1cc(C(=O)NCC2(C(=O)O)CCOCC2)c(C)o1,282.1336,[M+H]+,60.0,test,Cc1cc(C(=O)NCC2(C(=O)O)CCOCC2)c(C)o1 +510925,Cc1cc(C(=O)NCC2(C(=O)O)CCOCC2)c(C)o1,282.1336,[M+H]+,15.0,test,Cc1cc(C(=O)NCC2(C(=O)O)CCOCC2)c(C)o1 +510926,Cc1cc(C(=O)NCC2(C(=O)O)CCOCC2)c(C)o1,282.1336,[M+H]+,20.0,test,Cc1cc(C(=O)NCC2(C(=O)O)CCOCC2)c(C)o1 +510927,COc1ccccc1[C@H](NC(=O)OC(C)(C)C)C(=O)O,280.11905,[M-H]-,20.0,test,COc1ccccc1[C@H](NC(=O)OC(C)(C)C)C(=O)O +510928,COc1ccccc1[C@H](NC(=O)OC(C)(C)C)C(=O)O,280.11905,[M-H]-,20.0,test,COc1ccccc1[C@H](NC(=O)OC(C)(C)C)C(=O)O +510929,COc1ccccc1[C@H](NC(=O)OC(C)(C)C)C(=O)O,280.11905,[M-H]-,60.0,test,COc1ccccc1[C@H](NC(=O)OC(C)(C)C)C(=O)O +510930,COc1ccccc1[C@H](NC(=O)OC(C)(C)C)C(=O)O,280.11905,[M-H]-,15.0,test,COc1ccccc1[C@H](NC(=O)OC(C)(C)C)C(=O)O +510931,COc1ccccc1[C@H](NC(=O)OC(C)(C)C)C(=O)O,280.11905,[M-H]-,20.0,test,COc1ccccc1[C@H](NC(=O)OC(C)(C)C)C(=O)O +510932,COc1ccccc1[C@@H](NC(=O)OC(C)(C)C)C(=O)O,280.11905,[M-H]-,20.0,test,COc1ccccc1[C@@H](NC(=O)OC(C)(C)C)C(=O)O +510933,COc1ccccc1[C@@H](NC(=O)OC(C)(C)C)C(=O)O,280.11905,[M-H]-,20.0,test,COc1ccccc1[C@@H](NC(=O)OC(C)(C)C)C(=O)O +510934,COc1ccccc1[C@@H](NC(=O)OC(C)(C)C)C(=O)O,280.11905,[M-H]-,60.0,test,COc1ccccc1[C@@H](NC(=O)OC(C)(C)C)C(=O)O +510935,COc1ccccc1[C@@H](NC(=O)OC(C)(C)C)C(=O)O,280.11905,[M-H]-,15.0,test,COc1ccccc1[C@@H](NC(=O)OC(C)(C)C)C(=O)O +510936,COc1ccccc1[C@@H](NC(=O)OC(C)(C)C)C(=O)O,280.11905,[M-H]-,20.0,test,COc1ccccc1[C@@H](NC(=O)OC(C)(C)C)C(=O)O +510937,CC(C)(C)OC(=O)N[C@H](CC(=O)O)c1cccc(O)c1,280.11905,[M-H]-,20.0,test,CC(C)(C)OC(=O)N[C@H](CC(=O)O)c1cccc(O)c1 +510938,CC(C)(C)OC(=O)N[C@H](CC(=O)O)c1cccc(O)c1,280.11905,[M-H]-,20.0,test,CC(C)(C)OC(=O)N[C@H](CC(=O)O)c1cccc(O)c1 +510939,CC(C)(C)OC(=O)N[C@H](CC(=O)O)c1cccc(O)c1,280.11905,[M-H]-,60.0,test,CC(C)(C)OC(=O)N[C@H](CC(=O)O)c1cccc(O)c1 +510940,CC(C)(C)OC(=O)N[C@H](CC(=O)O)c1cccc(O)c1,280.11905,[M-H]-,15.0,test,CC(C)(C)OC(=O)N[C@H](CC(=O)O)c1cccc(O)c1 +510941,CC(C)(C)OC(=O)N[C@H](CC(=O)O)c1cccc(O)c1,280.11905,[M-H]-,20.0,test,CC(C)(C)OC(=O)N[C@H](CC(=O)O)c1cccc(O)c1 +510942,CC(C)(C)OC(=O)N[C@H](CC(=O)O)c1cccc(O)c1,316.09572,[M+Cl]-,20.0,test,CC(C)(C)OC(=O)N[C@H](CC(=O)O)c1cccc(O)c1 +510943,N#C/C=C1/C=C[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,364.08047,[M+Cl]-,20.0,test,N#C/C=C1/C=C[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +510944,N#C/C=C1/C=C[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,364.08047,[M+Cl]-,20.0,test,N#C/C=C1/C=C[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +510945,N#C/C=C1/C=C[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,364.08047,[M+Cl]-,20.0,test,N#C/C=C1/C=C[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +510946,N#C/C=C1/C=C[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,374.10927,[M+FA]-,20.0,test,N#C/C=C1/C=C[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +510947,N#C/C=C1/C=C[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,374.10927,[M+FA]-,20.0,test,N#C/C=C1/C=C[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +510948,N#C/C=C1/C=C[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,374.10927,[M+FA]-,60.0,test,N#C/C=C1/C=C[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +510949,N#C/C=C1/C=C[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,374.10927,[M+FA]-,15.0,test,N#C/C=C1/C=C[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +510950,N#C/C=C1/C=C[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,374.10927,[M+FA]-,20.0,test,N#C/C=C1/C=C[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +510951,Cc1c(Br)ccc(N2CCN(CC3CC3)CC2)n1,310.09134,[M+H]+,20.0,test,Cc1nc(N2CCN(CC3CC3)CC2)ccc1Br +510952,Cc1c(Br)ccc(N2CCN(CC3CC3)CC2)n1,310.09134,[M+H]+,20.0,test,Cc1nc(N2CCN(CC3CC3)CC2)ccc1Br +510953,Cc1c(Br)ccc(N2CCN(CC3CC3)CC2)n1,310.09134,[M+H]+,60.0,test,Cc1nc(N2CCN(CC3CC3)CC2)ccc1Br +510954,Cc1c(Br)ccc(N2CCN(CC3CC3)CC2)n1,310.09134,[M+H]+,30.0,test,Cc1nc(N2CCN(CC3CC3)CC2)ccc1Br +510955,Cc1c(Br)ccc(N2CCN(CC3CC3)CC2)n1,310.09134,[M+H]+,20.0,test,Cc1nc(N2CCN(CC3CC3)CC2)ccc1Br +510956,Cc1nc(N2CCN(CC3CC3)CC2)ccc1Br,310.09134,[M+H]+,20.0,test,Cc1nc(N2CCN(CC3CC3)CC2)ccc1Br +510957,Cc1nc(N2CCN(CC3CC3)CC2)ccc1Br,310.09134,[M+H]+,20.0,test,Cc1nc(N2CCN(CC3CC3)CC2)ccc1Br +510958,Cc1nc(N2CCN(CC3CC3)CC2)ccc1Br,310.09134,[M+H]+,60.0,test,Cc1nc(N2CCN(CC3CC3)CC2)ccc1Br +510959,Cc1nc(N2CCN(CC3CC3)CC2)ccc1Br,310.09134,[M+H]+,30.0,test,Cc1nc(N2CCN(CC3CC3)CC2)ccc1Br +510960,Cc1nc(N2CCN(CC3CC3)CC2)ccc1Br,310.09134,[M+H]+,20.0,test,Cc1nc(N2CCN(CC3CC3)CC2)ccc1Br +510961,Cc1nc(N2CCN(CC3CC3)CC2)ccc1Br,310.09134,[M+H]+,20.0,test,Cc1nc(N2CCN(CC3CC3)CC2)ccc1Br +510962,Cc1nc(N2CCN(CC3CC3)CC2)ccc1Br,310.09134,[M+H]+,30.0,test,Cc1nc(N2CCN(CC3CC3)CC2)ccc1Br +510963,Cc1nc(N2CCN(CC3CC3)CC2)ccc1Br,310.09134,[M+H]+,60.0,test,Cc1nc(N2CCN(CC3CC3)CC2)ccc1Br +510964,CN(c1ncc(Cl)cn1)C1CCN(Cc2ncnn2C)CC1,322.15415,[M+H]+,20.0,test,CN(c1ncc(Cl)cn1)C1CCN(Cc2ncnn2C)CC1 +510965,CN(c1ncc(Cl)cn1)C1CCN(Cc2ncnn2C)CC1,322.15415,[M+H]+,20.0,test,CN(c1ncc(Cl)cn1)C1CCN(Cc2ncnn2C)CC1 +510966,CN(c1ncc(Cl)cn1)C1CCN(Cc2ncnn2C)CC1,322.15415,[M+H]+,60.0,test,CN(c1ncc(Cl)cn1)C1CCN(Cc2ncnn2C)CC1 +510967,CN(c1ncc(Cl)cn1)C1CCN(Cc2ncnn2C)CC1,322.15415,[M+H]+,30.0,test,CN(c1ncc(Cl)cn1)C1CCN(Cc2ncnn2C)CC1 +510968,CN(c1ncc(Cl)cn1)C1CCN(Cc2ncnn2C)CC1,322.15415,[M+H]+,20.0,test,CN(c1ncc(Cl)cn1)C1CCN(Cc2ncnn2C)CC1 +510969,CN(c1ncc(Cl)cn1)C1CCN(Cc2ncnn2C)CC1,322.15415,[M+H]+,30.0,test,CN(c1ncc(Cl)cn1)C1CCN(Cc2ncnn2C)CC1 +510970,CN(c1ncc(Cl)cn1)C1CCN(Cc2ncnn2C)CC1,322.15415,[M+H]+,60.0,test,CN(c1ncc(Cl)cn1)C1CCN(Cc2ncnn2C)CC1 +510971,CN(c1ncc(Cl)cn1)C1CCN(Cc2ncnn2C)CC1,322.15415,[M+H]+,20.0,test,CN(c1ncc(Cl)cn1)C1CCN(Cc2ncnn2C)CC1 +510972,O=C(NCCCCc1ccc(Cl)s1)C(O)C1(O)CCC1,316.07797,[M-H]-,20.0,test,O=C(NCCCCc1ccc(Cl)s1)C(O)C1(O)CCC1 +510973,O=C(NCCCCc1ccc(Cl)s1)C(O)C1(O)CCC1,316.07797,[M-H]-,20.0,test,O=C(NCCCCc1ccc(Cl)s1)C(O)C1(O)CCC1 +510974,O=C(NCCCCc1ccc(Cl)s1)C(O)C1(O)CCC1,316.07797,[M-H]-,60.0,test,O=C(NCCCCc1ccc(Cl)s1)C(O)C1(O)CCC1 +510975,O=C(NCCCCc1ccc(Cl)s1)C(O)C1(O)CCC1,316.07797,[M-H]-,15.0,test,O=C(NCCCCc1ccc(Cl)s1)C(O)C1(O)CCC1 +510976,O=C(NCCCCc1ccc(Cl)s1)C(O)C1(O)CCC1,316.07797,[M-H]-,20.0,test,O=C(NCCCCc1ccc(Cl)s1)C(O)C1(O)CCC1 +510977,O=C(NCCCCc1ccc(Cl)s1)C(O)C1(O)CCC1,352.05464,[M+Cl]-,20.0,test,O=C(NCCCCc1ccc(Cl)s1)C(O)C1(O)CCC1 +510978,O=C(NCCCCc1ccc(Cl)s1)C(O)C1(O)CCC1,362.08344,[M+FA]-,20.0,test,O=C(NCCCCc1ccc(Cl)s1)C(O)C1(O)CCC1 +510979,O=C(NCCCCc1ccc(Cl)s1)C(O)C1(O)CCC1,362.08344,[M+FA]-,20.0,test,O=C(NCCCCc1ccc(Cl)s1)C(O)C1(O)CCC1 +510980,O=C(NCCCCc1ccc(Cl)s1)C(O)C1(O)CCC1,362.08344,[M+FA]-,60.0,test,O=C(NCCCCc1ccc(Cl)s1)C(O)C1(O)CCC1 +510981,O=C(NCCCCc1ccc(Cl)s1)C(O)C1(O)CCC1,362.08344,[M+FA]-,15.0,test,O=C(NCCCCc1ccc(Cl)s1)C(O)C1(O)CCC1 +510982,O=C(NCCCCc1ccc(Cl)s1)C(O)C1(O)CCC1,362.08344,[M+FA]-,20.0,test,O=C(NCCCCc1ccc(Cl)s1)C(O)C1(O)CCC1 +510983,O=C(NCCCCc1ccc(Cl)s1)C(O)C1(O)CCC1,318.09252,[M+H]+,20.0,test,O=C(NCCCCc1ccc(Cl)s1)C(O)C1(O)CCC1 +510984,O=C(NCCCCc1ccc(Cl)s1)C(O)C1(O)CCC1,318.09252,[M+H]+,20.0,test,O=C(NCCCCc1ccc(Cl)s1)C(O)C1(O)CCC1 +510985,O=C(NCCCCc1ccc(Cl)s1)C(O)C1(O)CCC1,318.09252,[M+H]+,60.0,test,O=C(NCCCCc1ccc(Cl)s1)C(O)C1(O)CCC1 +510986,O=C(NCCCCc1ccc(Cl)s1)C(O)C1(O)CCC1,318.09252,[M+H]+,15.0,test,O=C(NCCCCc1ccc(Cl)s1)C(O)C1(O)CCC1 +510987,O=C(NCCCCc1ccc(Cl)s1)C(O)C1(O)CCC1,318.09252,[M+H]+,20.0,test,O=C(NCCCCc1ccc(Cl)s1)C(O)C1(O)CCC1 +510988,O=S(=O)(NCC(O)C1CCCCC1)c1ccccc1Cl,316.07797,[M-H]-,20.0,test,O=S(=O)(NCC(O)C1CCCCC1)c1ccccc1Cl +510989,O=S(=O)(NCC(O)C1CCCCC1)c1ccccc1Cl,316.07797,[M-H]-,20.0,test,O=S(=O)(NCC(O)C1CCCCC1)c1ccccc1Cl +510990,O=S(=O)(NCC(O)C1CCCCC1)c1ccccc1Cl,316.07797,[M-H]-,60.0,test,O=S(=O)(NCC(O)C1CCCCC1)c1ccccc1Cl +510991,O=S(=O)(NCC(O)C1CCCCC1)c1ccccc1Cl,316.07797,[M-H]-,30.0,test,O=S(=O)(NCC(O)C1CCCCC1)c1ccccc1Cl +510992,O=S(=O)(NCC(O)C1CCCCC1)c1ccccc1Cl,316.07797,[M-H]-,20.0,test,O=S(=O)(NCC(O)C1CCCCC1)c1ccccc1Cl +510993,CC1(C)CC(NC(=O)Cn2ccc(C(F)(F)F)n2)C(C)(C)O1,318.14349,[M-H]-,20.0,test,CC1(C)CC(NC(=O)Cn2ccc(C(F)(F)F)n2)C(C)(C)O1 +510994,CC1(C)CC(NC(=O)Cn2ccc(C(F)(F)F)n2)C(C)(C)O1,318.14349,[M-H]-,20.0,test,CC1(C)CC(NC(=O)Cn2ccc(C(F)(F)F)n2)C(C)(C)O1 +510995,CC1(C)CC(NC(=O)Cn2ccc(C(F)(F)F)n2)C(C)(C)O1,318.14349,[M-H]-,60.0,test,CC1(C)CC(NC(=O)Cn2ccc(C(F)(F)F)n2)C(C)(C)O1 +510996,CC1(C)CC(NC(=O)Cn2ccc(C(F)(F)F)n2)C(C)(C)O1,318.14349,[M-H]-,20.0,test,CC1(C)CC(NC(=O)Cn2ccc(C(F)(F)F)n2)C(C)(C)O1 +510997,CC1(C)CC(NC(=O)Cn2ccc(C(F)(F)F)n2)C(C)(C)O1,318.14349,[M-H]-,45.0,test,CC1(C)CC(NC(=O)Cn2ccc(C(F)(F)F)n2)C(C)(C)O1 +510998,CC1(C)CC(NC(=O)Cn2ccc(C(F)(F)F)n2)C(C)(C)O1,318.14349,[M-H]-,60.0,test,CC1(C)CC(NC(=O)Cn2ccc(C(F)(F)F)n2)C(C)(C)O1 +510999,CC1(C)CC(NC(=O)Cn2ccc(C(F)(F)F)n2)C(C)(C)O1,318.14349,[M-H]-,20.0,test,CC1(C)CC(NC(=O)Cn2ccc(C(F)(F)F)n2)C(C)(C)O1 +511000,CC1(C)CC(NC(=O)Cn2ccc(C(F)(F)F)n2)C(C)(C)O1,318.14349,[M-H]-,45.0,test,CC1(C)CC(NC(=O)Cn2ccc(C(F)(F)F)n2)C(C)(C)O1 +511001,CC1(C)CC(NC(=O)Cn2ccc(C(F)(F)F)n2)C(C)(C)O1,354.12016,[M+Cl]-,15.0,test,CC1(C)CC(NC(=O)Cn2ccc(C(F)(F)F)n2)C(C)(C)O1 +511002,CC1(C)CC(NC(=O)Cn2ccc(C(F)(F)F)n2)C(C)(C)O1,354.12016,[M+Cl]-,15.0,test,CC1(C)CC(NC(=O)Cn2ccc(C(F)(F)F)n2)C(C)(C)O1 +511003,CC1(C)CC(NC(=O)Cn2ccc(C(F)(F)F)n2)C(C)(C)O1,354.12016,[M+Cl]-,20.0,test,CC1(C)CC(NC(=O)Cn2ccc(C(F)(F)F)n2)C(C)(C)O1 +511004,CC1(C)CC(NC(=O)Cn2ccc(C(F)(F)F)n2)C(C)(C)O1,354.12016,[M+Cl]-,60.0,test,CC1(C)CC(NC(=O)Cn2ccc(C(F)(F)F)n2)C(C)(C)O1 +511005,CC1(C)CC(NC(=O)Cn2ccc(C(F)(F)F)n2)C(C)(C)O1,354.12016,[M+Cl]-,15.0,test,CC1(C)CC(NC(=O)Cn2ccc(C(F)(F)F)n2)C(C)(C)O1 +511006,Cc1noc(C(F)(F)F)c1C(=O)NCC(C)(C)N1CCOCC1,334.1384,[M-H]-,20.0,test,Cc1noc(C(F)(F)F)c1C(=O)NCC(C)(C)N1CCOCC1 +511007,Cc1noc(C(F)(F)F)c1C(=O)NCC(C)(C)N1CCOCC1,334.1384,[M-H]-,20.0,test,Cc1noc(C(F)(F)F)c1C(=O)NCC(C)(C)N1CCOCC1 +511008,Cc1noc(C(F)(F)F)c1C(=O)NCC(C)(C)N1CCOCC1,334.1384,[M-H]-,60.0,test,Cc1noc(C(F)(F)F)c1C(=O)NCC(C)(C)N1CCOCC1 +511009,Cc1noc(C(F)(F)F)c1C(=O)NCC(C)(C)N1CCOCC1,334.1384,[M-H]-,30.0,test,Cc1noc(C(F)(F)F)c1C(=O)NCC(C)(C)N1CCOCC1 +511010,Cc1noc(C(F)(F)F)c1C(=O)NCC(C)(C)N1CCOCC1,334.1384,[M-H]-,20.0,test,Cc1noc(C(F)(F)F)c1C(=O)NCC(C)(C)N1CCOCC1 +511011,Cc1noc(C(F)(F)F)c1C(=O)NCC(C)(C)N1CCOCC1,370.11508,[M+Cl]-,20.0,test,Cc1noc(C(F)(F)F)c1C(=O)NCC(C)(C)N1CCOCC1 +511012,Cc1noc(C(F)(F)F)c1C(=O)NCC(C)(C)N1CCOCC1,370.11508,[M+Cl]-,20.0,test,Cc1noc(C(F)(F)F)c1C(=O)NCC(C)(C)N1CCOCC1 +511013,Cc1noc(C(F)(F)F)c1C(=O)NCC(C)(C)N1CCOCC1,370.11508,[M+Cl]-,60.0,test,Cc1noc(C(F)(F)F)c1C(=O)NCC(C)(C)N1CCOCC1 +511014,Cc1noc(C(F)(F)F)c1C(=O)NCC(C)(C)N1CCOCC1,370.11508,[M+Cl]-,15.0,test,Cc1noc(C(F)(F)F)c1C(=O)NCC(C)(C)N1CCOCC1 +511015,Cc1noc(C(F)(F)F)c1C(=O)NCC(C)(C)N1CCOCC1,370.11508,[M+Cl]-,20.0,test,Cc1noc(C(F)(F)F)c1C(=O)NCC(C)(C)N1CCOCC1 +511016,Cc1noc(C(F)(F)F)c1C(=O)NCC(C)(C)N1CCOCC1,336.15295,[M+H]+,20.0,test,Cc1noc(C(F)(F)F)c1C(=O)NCC(C)(C)N1CCOCC1 +511017,Cc1noc(C(F)(F)F)c1C(=O)NCC(C)(C)N1CCOCC1,336.15295,[M+H]+,20.0,test,Cc1noc(C(F)(F)F)c1C(=O)NCC(C)(C)N1CCOCC1 +511018,Cc1noc(C(F)(F)F)c1C(=O)NCC(C)(C)N1CCOCC1,336.15295,[M+H]+,60.0,test,Cc1noc(C(F)(F)F)c1C(=O)NCC(C)(C)N1CCOCC1 +511019,Cc1noc(C(F)(F)F)c1C(=O)NCC(C)(C)N1CCOCC1,336.15295,[M+H]+,30.0,test,Cc1noc(C(F)(F)F)c1C(=O)NCC(C)(C)N1CCOCC1 +511020,Cc1noc(C(F)(F)F)c1C(=O)NCC(C)(C)N1CCOCC1,336.15295,[M+H]+,20.0,test,Cc1noc(C(F)(F)F)c1C(=O)NCC(C)(C)N1CCOCC1 +511021,Cc1noc(C(F)(F)F)c1C(=O)NCC(C)(C)N1CCOCC1,336.15295,[M+H]+,60.0,test,Cc1noc(C(F)(F)F)c1C(=O)NCC(C)(C)N1CCOCC1 +511022,Cc1noc(C(F)(F)F)c1C(=O)NCC(C)(C)N1CCOCC1,336.15295,[M+H]+,30.0,test,Cc1noc(C(F)(F)F)c1C(=O)NCC(C)(C)N1CCOCC1 +511023,Cc1noc(C(F)(F)F)c1C(=O)NCC(C)(C)N1CCOCC1,336.15295,[M+H]+,20.0,test,Cc1noc(C(F)(F)F)c1C(=O)NCC(C)(C)N1CCOCC1 +511024,CC(C)N1CCC(NC(=O)c2ncc(F)cc2)CC1,266.16632,[M+H]+,20.0,test,CC(C)N1CCC(NC(=O)c2ccc(F)cn2)CC1 +511025,CC(C)N1CCC(NC(=O)c2ncc(F)cc2)CC1,266.16632,[M+H]+,20.0,test,CC(C)N1CCC(NC(=O)c2ccc(F)cn2)CC1 +511026,CC(C)N1CCC(NC(=O)c2ncc(F)cc2)CC1,266.16632,[M+H]+,60.0,test,CC(C)N1CCC(NC(=O)c2ccc(F)cn2)CC1 +511027,CC(C)N1CCC(NC(=O)c2ncc(F)cc2)CC1,266.16632,[M+H]+,20.0,test,CC(C)N1CCC(NC(=O)c2ccc(F)cn2)CC1 +511028,CC(C)N1CCC(NC(=O)c2ncc(F)cc2)CC1,266.16632,[M+H]+,45.0,test,CC(C)N1CCC(NC(=O)c2ccc(F)cn2)CC1 +511029,CC(C)N1CCC(NC(=O)c2ncc(F)cc2)CC1,266.16632,[M+H]+,60.0,test,CC(C)N1CCC(NC(=O)c2ccc(F)cn2)CC1 +511030,CC(C)N1CCC(NC(=O)c2ncc(F)cc2)CC1,266.16632,[M+H]+,20.0,test,CC(C)N1CCC(NC(=O)c2ccc(F)cn2)CC1 +511031,CC(C)N1CCC(NC(=O)c2ncc(F)cc2)CC1,266.16632,[M+H]+,45.0,test,CC(C)N1CCC(NC(=O)c2ccc(F)cn2)CC1 +511032,NCCC1CCN(C(=O)Nc2cccc(F)c2)CC1,264.15176,[M-H]-,20.0,test,NCCC1CCN(C(=O)Nc2cccc(F)c2)CC1 +511033,NCCC1CCN(C(=O)Nc2cccc(F)c2)CC1,264.15176,[M-H]-,20.0,test,NCCC1CCN(C(=O)Nc2cccc(F)c2)CC1 +511034,NCCC1CCN(C(=O)Nc2cccc(F)c2)CC1,264.15176,[M-H]-,45.0,test,NCCC1CCN(C(=O)Nc2cccc(F)c2)CC1 +511035,NCCC1CCN(C(=O)Nc2cccc(F)c2)CC1,264.15176,[M-H]-,60.0,test,NCCC1CCN(C(=O)Nc2cccc(F)c2)CC1 +511036,NCCC1CCN(C(=O)Nc2cccc(F)c2)CC1,266.16632,[M+H]+,20.0,test,NCCC1CCN(C(=O)Nc2cccc(F)c2)CC1 +511037,NCCC1CCN(C(=O)Nc2cccc(F)c2)CC1,266.16632,[M+H]+,20.0,test,NCCC1CCN(C(=O)Nc2cccc(F)c2)CC1 +511038,NCCC1CCN(C(=O)Nc2cccc(F)c2)CC1,266.16632,[M+H]+,60.0,test,NCCC1CCN(C(=O)Nc2cccc(F)c2)CC1 +511039,NCCC1CCN(C(=O)Nc2cccc(F)c2)CC1,266.16632,[M+H]+,15.0,test,NCCC1CCN(C(=O)Nc2cccc(F)c2)CC1 +511040,NCCC1CCN(C(=O)Nc2cccc(F)c2)CC1,266.16632,[M+H]+,20.0,test,NCCC1CCN(C(=O)Nc2cccc(F)c2)CC1 +511041,NCCC1CCN(C(=O)Nc2cccc(F)c2)CC1,266.16632,[M+H]+,15.0,test,NCCC1CCN(C(=O)Nc2cccc(F)c2)CC1 +511042,NCCC1CCN(C(=O)Nc2cccc(F)c2)CC1,266.16632,[M+H]+,20.0,test,NCCC1CCN(C(=O)Nc2cccc(F)c2)CC1 +511043,NCCC1CCN(C(=O)Nc2cccc(F)c2)CC1,266.16632,[M+H]+,60.0,test,NCCC1CCN(C(=O)Nc2cccc(F)c2)CC1 +511044,CCCCNC(=S)Nc1sc2c(c1C(=O)OC)CCC2,311.08934,[M-H]-,20.0,test,CCCCNC(=S)Nc1sc2c(c1C(=O)OC)CCC2 +511045,CCCCNC(=S)Nc1sc2c(c1C(=O)OC)CCC2,311.08934,[M-H]-,20.0,test,CCCCNC(=S)Nc1sc2c(c1C(=O)OC)CCC2 +511046,CCCCNC(=S)Nc1sc2c(c1C(=O)OC)CCC2,311.08934,[M-H]-,15.0,test,CCCCNC(=S)Nc1sc2c(c1C(=O)OC)CCC2 +511047,CCCCNC(=S)Nc1sc2c(c1C(=O)OC)CCC2,311.08934,[M-H]-,60.0,test,CCCCNC(=S)Nc1sc2c(c1C(=O)OC)CCC2 +511048,CCCCNC(=S)Nc1sc2c(c1C(=O)OC)CCC2,311.08934,[M-H]-,30.0,test,CCCCNC(=S)Nc1sc2c(c1C(=O)OC)CCC2 +511049,CCCCNC(=S)Nc1sc2c(c1C(=O)OC)CCC2,311.08934,[M-H]-,20.0,test,CCCCNC(=S)Nc1sc2c(c1C(=O)OC)CCC2 +511050,CCCCNC(=S)Nc1sc2c(c1C(=O)OC)CCC2,311.08934,[M-H]-,20.0,test,CCCCNC(=S)Nc1sc2c(c1C(=O)OC)CCC2 +511051,CCCCNC(=S)Nc1sc2c(c1C(=O)OC)CCC2,311.08934,[M-H]-,60.0,test,CCCCNC(=S)Nc1sc2c(c1C(=O)OC)CCC2 +511052,CCCCNC(=S)Nc1sc2c(c1C(=O)OC)CCC2,313.1039,[M+H]+,15.0,test,CCCCNC(=S)Nc1sc2c(c1C(=O)OC)CCC2 +511053,CCCCNC(=S)Nc1sc2c(c1C(=O)OC)CCC2,313.1039,[M+H]+,15.0,test,CCCCNC(=S)Nc1sc2c(c1C(=O)OC)CCC2 +511054,CCCCNC(=S)Nc1sc2c(c1C(=O)OC)CCC2,313.1039,[M+H]+,20.0,test,CCCCNC(=S)Nc1sc2c(c1C(=O)OC)CCC2 +511055,CCCCNC(=S)Nc1sc2c(c1C(=O)OC)CCC2,313.1039,[M+H]+,60.0,test,CCCCNC(=S)Nc1sc2c(c1C(=O)OC)CCC2 +511056,CCCCNC(=S)Nc1sc2c(c1C(=O)OC)CCC2,313.1039,[M+H]+,15.0,test,CCCCNC(=S)Nc1sc2c(c1C(=O)OC)CCC2 +511057,CC(C)c1cc(C(=O)NC2(C)CCOC2)cc(=O)[nH]1,263.14012,[M-H]-,20.0,test,CC(C)c1cc(C(=O)NC2(C)CCOC2)cc(=O)[nH]1 +511058,CC(C)c1cc(C(=O)NC2(C)CCOC2)cc(=O)[nH]1,263.14012,[M-H]-,20.0,test,CC(C)c1cc(C(=O)NC2(C)CCOC2)cc(=O)[nH]1 +511059,CC(C)c1cc(C(=O)NC2(C)CCOC2)cc(=O)[nH]1,263.14012,[M-H]-,60.0,test,CC(C)c1cc(C(=O)NC2(C)CCOC2)cc(=O)[nH]1 +511060,CC(C)c1cc(C(=O)NC2(C)CCOC2)cc(=O)[nH]1,263.14012,[M-H]-,20.0,test,CC(C)c1cc(C(=O)NC2(C)CCOC2)cc(=O)[nH]1 +511061,CC(C)c1cc(C(=O)NC2(C)CCOC2)cc(=O)[nH]1,263.14012,[M-H]-,45.0,test,CC(C)c1cc(C(=O)NC2(C)CCOC2)cc(=O)[nH]1 +511062,CC(C)c1cc(C(=O)NC2(C)CCOC2)cc(=O)[nH]1,263.14012,[M-H]-,60.0,test,CC(C)c1cc(C(=O)NC2(C)CCOC2)cc(=O)[nH]1 +511063,CC(C)c1cc(C(=O)NC2(C)CCOC2)cc(=O)[nH]1,263.14012,[M-H]-,20.0,test,CC(C)c1cc(C(=O)NC2(C)CCOC2)cc(=O)[nH]1 +511064,CC(C)c1cc(C(=O)NC2(C)CCOC2)cc(=O)[nH]1,263.14012,[M-H]-,45.0,test,CC(C)c1cc(C(=O)NC2(C)CCOC2)cc(=O)[nH]1 +511065,CC(C)c1cc(C(=O)NC2(C)CCOC2)cc(=O)[nH]1,309.1456,[M+FA]-,20.0,test,CC(C)c1cc(C(=O)NC2(C)CCOC2)cc(=O)[nH]1 +511066,CC(C)c1cc(C(=O)NC2(C)CCOC2)cc(=O)[nH]1,309.1456,[M+FA]-,20.0,test,CC(C)c1cc(C(=O)NC2(C)CCOC2)cc(=O)[nH]1 +511067,CC(C)c1cc(C(=O)NC2(C)CCOC2)cc(=O)[nH]1,309.1456,[M+FA]-,60.0,test,CC(C)c1cc(C(=O)NC2(C)CCOC2)cc(=O)[nH]1 +511068,CC(C)c1cc(C(=O)NC2(C)CCOC2)cc(=O)[nH]1,309.1456,[M+FA]-,15.0,test,CC(C)c1cc(C(=O)NC2(C)CCOC2)cc(=O)[nH]1 +511069,CC(C)c1cc(C(=O)NC2(C)CCOC2)cc(=O)[nH]1,309.1456,[M+FA]-,20.0,test,CC(C)c1cc(C(=O)NC2(C)CCOC2)cc(=O)[nH]1 +511070,COc1cc(C)cc(CNC(=O)N2CCOCC2)c1,265.15467,[M+H]+,30.0,test,COc1cc(C)cc(CNC(=O)N2CCOCC2)c1 +511071,COc1cc(C)cc(CNC(=O)N2CCOCC2)c1,265.15467,[M+H]+,30.0,test,COc1cc(C)cc(CNC(=O)N2CCOCC2)c1 +511072,COc1cc(C)cc(CNC(=O)N2CCOCC2)c1,265.15467,[M+H]+,20.0,test,COc1cc(C)cc(CNC(=O)N2CCOCC2)c1 +511073,COc1cc(C)cc(CNC(=O)N2CCOCC2)c1,265.15467,[M+H]+,60.0,test,COc1cc(C)cc(CNC(=O)N2CCOCC2)c1 +511074,COc1cc(C)cc(CNC(=O)N2CCOCC2)c1,265.15467,[M+H]+,30.0,test,COc1cc(C)cc(CNC(=O)N2CCOCC2)c1 +511075,COc1cc(C)cc(CNC(=O)N2CCOCC2)c1,265.15467,[M+H]+,20.0,test,COc1cc(C)cc(CNC(=O)N2CCOCC2)c1 +511076,COc1cc(C)cc(CNC(=O)N2CCOCC2)c1,265.15467,[M+H]+,60.0,test,COc1cc(C)cc(CNC(=O)N2CCOCC2)c1 +511077,COc1cc(C)cc(CNC(=O)N2CCOCC2)c1,265.15467,[M+H]+,30.0,test,COc1cc(C)cc(CNC(=O)N2CCOCC2)c1 +511078,COC(=O)c1nc(N(C)CC2CCCC2O)ccc1,247.14411,[M+H-H2O]+,30.0,test,COC(=O)c1cccc(N(C)CC2CCCC2O)n1 +511079,COC(=O)c1nc(N(C)CC2CCCC2O)ccc1,247.14411,[M+H-H2O]+,30.0,test,COC(=O)c1cccc(N(C)CC2CCCC2O)n1 +511080,COC(=O)c1nc(N(C)CC2CCCC2O)ccc1,247.14411,[M+H-H2O]+,20.0,test,COC(=O)c1cccc(N(C)CC2CCCC2O)n1 +511081,COC(=O)c1nc(N(C)CC2CCCC2O)ccc1,247.14411,[M+H-H2O]+,60.0,test,COC(=O)c1cccc(N(C)CC2CCCC2O)n1 +511082,COC(=O)c1nc(N(C)CC2CCCC2O)ccc1,247.14411,[M+H-H2O]+,30.0,test,COC(=O)c1cccc(N(C)CC2CCCC2O)n1 +511083,COC(=O)c1nc(N(C)CC2CCCC2O)ccc1,265.15467,[M+H]+,20.0,test,COC(=O)c1cccc(N(C)CC2CCCC2O)n1 +511084,COC(=O)c1nc(N(C)CC2CCCC2O)ccc1,265.15467,[M+H]+,20.0,test,COC(=O)c1cccc(N(C)CC2CCCC2O)n1 +511085,COC(=O)c1nc(N(C)CC2CCCC2O)ccc1,265.15467,[M+H]+,60.0,test,COC(=O)c1cccc(N(C)CC2CCCC2O)n1 +511086,COC(=O)c1nc(N(C)CC2CCCC2O)ccc1,265.15467,[M+H]+,30.0,test,COC(=O)c1cccc(N(C)CC2CCCC2O)n1 +511087,COC(=O)c1nc(N(C)CC2CCCC2O)ccc1,265.15467,[M+H]+,20.0,test,COC(=O)c1cccc(N(C)CC2CCCC2O)n1 +511088,COC(=O)c1nc(N(C)CC2CCCC2O)ccc1,265.15467,[M+H]+,60.0,test,COC(=O)c1cccc(N(C)CC2CCCC2O)n1 +511089,COC(=O)c1nc(N(C)CC2CCCC2O)ccc1,265.15467,[M+H]+,30.0,test,COC(=O)c1cccc(N(C)CC2CCCC2O)n1 +511090,COC(=O)c1nc(N(C)CC2CCCC2O)ccc1,265.15467,[M+H]+,20.0,test,COC(=O)c1cccc(N(C)CC2CCCC2O)n1 +511091,Cc1cc(=O)c(C(=O)NC(C)(C)CO)cn1C1CC1,246.13628,[M-H2O]+,20.0,test,Cc1cc(=O)c(C(=O)NC(C)(C)CO)cn1C1CC1 +511092,Cc1cc(=O)c(C(=O)NC(C)(C)CO)cn1C1CC1,246.13628,[M-H2O]+,20.0,test,Cc1cc(=O)c(C(=O)NC(C)(C)CO)cn1C1CC1 +511093,Cc1cc(=O)c(C(=O)NC(C)(C)CO)cn1C1CC1,246.13628,[M-H2O]+,60.0,test,Cc1cc(=O)c(C(=O)NC(C)(C)CO)cn1C1CC1 +511094,Cc1cc(=O)c(C(=O)NC(C)(C)CO)cn1C1CC1,246.13628,[M-H2O]+,15.0,test,Cc1cc(=O)c(C(=O)NC(C)(C)CO)cn1C1CC1 +511095,Cc1cc(=O)c(C(=O)NC(C)(C)CO)cn1C1CC1,246.13628,[M-H2O]+,20.0,test,Cc1cc(=O)c(C(=O)NC(C)(C)CO)cn1C1CC1 +511096,Cc1cc(=O)c(C(=O)NC(C)(C)CO)cn1C1CC1,265.15467,[M+H]+,20.0,test,Cc1cc(=O)c(C(=O)NC(C)(C)CO)cn1C1CC1 +511097,Cc1cc(=O)c(C(=O)NC(C)(C)CO)cn1C1CC1,265.15467,[M+H]+,20.0,test,Cc1cc(=O)c(C(=O)NC(C)(C)CO)cn1C1CC1 +511098,Cc1cc(=O)c(C(=O)NC(C)(C)CO)cn1C1CC1,265.15467,[M+H]+,60.0,test,Cc1cc(=O)c(C(=O)NC(C)(C)CO)cn1C1CC1 +511099,Cc1cc(=O)c(C(=O)NC(C)(C)CO)cn1C1CC1,265.15467,[M+H]+,30.0,test,Cc1cc(=O)c(C(=O)NC(C)(C)CO)cn1C1CC1 +511100,Cc1cc(=O)c(C(=O)NC(C)(C)CO)cn1C1CC1,265.15467,[M+H]+,20.0,test,Cc1cc(=O)c(C(=O)NC(C)(C)CO)cn1C1CC1 +511101,Cc1cc(=O)c(C(=O)NC(C)(C)CO)cn1C1CC1,265.15467,[M+H]+,60.0,test,Cc1cc(=O)c(C(=O)NC(C)(C)CO)cn1C1CC1 +511102,Cc1cc(=O)c(C(=O)NC(C)(C)CO)cn1C1CC1,265.15467,[M+H]+,30.0,test,Cc1cc(=O)c(C(=O)NC(C)(C)CO)cn1C1CC1 +511103,Cc1cc(=O)c(C(=O)NC(C)(C)CO)cn1C1CC1,265.15467,[M+H]+,20.0,test,Cc1cc(=O)c(C(=O)NC(C)(C)CO)cn1C1CC1 +511104,CNC(=O)CC1CCN(C(=O)Cc2cocc2)CC1,265.15467,[M+H]+,20.0,test,CNC(=O)CC1CCN(C(=O)Cc2ccoc2)CC1 +511105,CNC(=O)CC1CCN(C(=O)Cc2cocc2)CC1,265.15467,[M+H]+,20.0,test,CNC(=O)CC1CCN(C(=O)Cc2ccoc2)CC1 +511106,CNC(=O)CC1CCN(C(=O)Cc2cocc2)CC1,265.15467,[M+H]+,60.0,test,CNC(=O)CC1CCN(C(=O)Cc2ccoc2)CC1 +511107,CNC(=O)CC1CCN(C(=O)Cc2cocc2)CC1,265.15467,[M+H]+,30.0,test,CNC(=O)CC1CCN(C(=O)Cc2ccoc2)CC1 +511108,CNC(=O)CC1CCN(C(=O)Cc2cocc2)CC1,265.15467,[M+H]+,20.0,test,CNC(=O)CC1CCN(C(=O)Cc2ccoc2)CC1 +511109,CNC(=O)CC1CCN(C(=O)Cc2cocc2)CC1,265.15467,[M+H]+,60.0,test,CNC(=O)CC1CCN(C(=O)Cc2ccoc2)CC1 +511110,CNC(=O)CC1CCN(C(=O)Cc2cocc2)CC1,265.15467,[M+H]+,30.0,test,CNC(=O)CC1CCN(C(=O)Cc2ccoc2)CC1 +511111,CNC(=O)CC1CCN(C(=O)Cc2cocc2)CC1,265.15467,[M+H]+,20.0,test,CNC(=O)CC1CCN(C(=O)Cc2ccoc2)CC1 +511112,COc1cc(C)cc(CNC(=O)N2CCOCC2)c1,265.15467,[M+H]+,30.0,test,COc1cc(C)cc(CNC(=O)N2CCOCC2)c1 +511113,COc1cc(C)cc(CNC(=O)N2CCOCC2)c1,265.15467,[M+H]+,30.0,test,COc1cc(C)cc(CNC(=O)N2CCOCC2)c1 +511114,COc1cc(C)cc(CNC(=O)N2CCOCC2)c1,265.15467,[M+H]+,20.0,test,COc1cc(C)cc(CNC(=O)N2CCOCC2)c1 +511115,COc1cc(C)cc(CNC(=O)N2CCOCC2)c1,265.15467,[M+H]+,60.0,test,COc1cc(C)cc(CNC(=O)N2CCOCC2)c1 +511116,COc1cc(C)cc(CNC(=O)N2CCOCC2)c1,265.15467,[M+H]+,30.0,test,COc1cc(C)cc(CNC(=O)N2CCOCC2)c1 +511117,COc1cc(C)cc(CNC(=O)N2CCOCC2)c1,265.15467,[M+H]+,20.0,test,COc1cc(C)cc(CNC(=O)N2CCOCC2)c1 +511118,COc1cc(C)cc(CNC(=O)N2CCOCC2)c1,265.15467,[M+H]+,60.0,test,COc1cc(C)cc(CNC(=O)N2CCOCC2)c1 +511119,COc1cc(C)cc(CNC(=O)N2CCOCC2)c1,265.15467,[M+H]+,30.0,test,COc1cc(C)cc(CNC(=O)N2CCOCC2)c1 +511120,CC(C)C1CN(C(=O)c2c(O)cccn2)CCCO1,265.15467,[M+H]+,20.0,test,CC(C)C1CN(C(=O)c2ncccc2O)CCCO1 +511121,CC(C)C1CN(C(=O)c2c(O)cccn2)CCCO1,265.15467,[M+H]+,20.0,test,CC(C)C1CN(C(=O)c2ncccc2O)CCCO1 +511122,CC(C)C1CN(C(=O)c2c(O)cccn2)CCCO1,265.15467,[M+H]+,30.0,test,CC(C)C1CN(C(=O)c2ncccc2O)CCCO1 +511123,CC(C)C1CN(C(=O)c2c(O)cccn2)CCCO1,265.15467,[M+H]+,60.0,test,CC(C)C1CN(C(=O)c2ncccc2O)CCCO1 +511124,CC(C)C1CN(C(=O)c2c(O)cccn2)CCCO1,265.15467,[M+H]+,20.0,test,CC(C)C1CN(C(=O)c2ncccc2O)CCCO1 +511125,CC(C)C1CN(C(=O)c2c(O)cccn2)CCCO1,265.15467,[M+H]+,45.0,test,CC(C)C1CN(C(=O)c2ncccc2O)CCCO1 +511126,CC(C)C1CN(C(=O)c2c(O)cccn2)CCCO1,265.15467,[M+H]+,60.0,test,CC(C)C1CN(C(=O)c2ncccc2O)CCCO1 +511127,CC(C)C1CN(C(=O)c2c(O)cccn2)CCCO1,265.15467,[M+H]+,20.0,test,CC(C)C1CN(C(=O)c2ncccc2O)CCCO1 +511128,CC(C)c1cc(C(=O)NC2(C)CCOC2)cc(=O)[nH]1,265.15467,[M+H]+,20.0,test,CC(C)c1cc(C(=O)NC2(C)CCOC2)cc(=O)[nH]1 +511129,CC(C)c1cc(C(=O)NC2(C)CCOC2)cc(=O)[nH]1,265.15467,[M+H]+,20.0,test,CC(C)c1cc(C(=O)NC2(C)CCOC2)cc(=O)[nH]1 +511130,CC(C)c1cc(C(=O)NC2(C)CCOC2)cc(=O)[nH]1,265.15467,[M+H]+,30.0,test,CC(C)c1cc(C(=O)NC2(C)CCOC2)cc(=O)[nH]1 +511131,CC(C)c1cc(C(=O)NC2(C)CCOC2)cc(=O)[nH]1,265.15467,[M+H]+,60.0,test,CC(C)c1cc(C(=O)NC2(C)CCOC2)cc(=O)[nH]1 +511132,CC(C)c1cc(C(=O)NC2(C)CCOC2)cc(=O)[nH]1,265.15467,[M+H]+,20.0,test,CC(C)c1cc(C(=O)NC2(C)CCOC2)cc(=O)[nH]1 +511133,CC(C)c1cc(C(=O)NC2(C)CCOC2)cc(=O)[nH]1,265.15467,[M+H]+,45.0,test,CC(C)c1cc(C(=O)NC2(C)CCOC2)cc(=O)[nH]1 +511134,CC(C)c1cc(C(=O)NC2(C)CCOC2)cc(=O)[nH]1,265.15467,[M+H]+,60.0,test,CC(C)c1cc(C(=O)NC2(C)CCOC2)cc(=O)[nH]1 +511135,CC(C)c1cc(C(=O)NC2(C)CCOC2)cc(=O)[nH]1,265.15467,[M+H]+,20.0,test,CC(C)c1cc(C(=O)NC2(C)CCOC2)cc(=O)[nH]1 +511136,O=C(CCCCCCC(=O)Nc1ccccc1)NO,263.14012,[M-H]-,20.0,test,O=C(CCCCCCC(=O)Nc1ccccc1)NO +511137,O=C(CCCCCCC(=O)Nc1ccccc1)NO,263.14012,[M-H]-,20.0,test,O=C(CCCCCCC(=O)Nc1ccccc1)NO +511138,O=C(CCCCCCC(=O)Nc1ccccc1)NO,263.14012,[M-H]-,60.0,test,O=C(CCCCCCC(=O)Nc1ccccc1)NO +511139,O=C(CCCCCCC(=O)Nc1ccccc1)NO,263.14012,[M-H]-,30.0,test,O=C(CCCCCCC(=O)Nc1ccccc1)NO +511140,O=C(CCCCCCC(=O)Nc1ccccc1)NO,263.14012,[M-H]-,20.0,test,O=C(CCCCCCC(=O)Nc1ccccc1)NO +511141,O=C(CCCCCCC(=O)Nc1ccccc1)NO,263.14012,[M-H]-,60.0,test,O=C(CCCCCCC(=O)Nc1ccccc1)NO +511142,O=C(CCCCCCC(=O)Nc1ccccc1)NO,263.14012,[M-H]-,30.0,test,O=C(CCCCCCC(=O)Nc1ccccc1)NO +511143,O=C(CCCCCCC(=O)Nc1ccccc1)NO,263.14012,[M-H]-,20.0,test,O=C(CCCCCCC(=O)Nc1ccccc1)NO +511144,O=C(CCCCCCC(=O)Nc1ccccc1)NO,299.11679,[M+Cl]-,20.0,test,O=C(CCCCCCC(=O)Nc1ccccc1)NO +511145,O=C(CCCCCCC(=O)Nc1ccccc1)NO,299.11679,[M+Cl]-,20.0,test,O=C(CCCCCCC(=O)Nc1ccccc1)NO +511146,O=C(CCCCCCC(=O)Nc1ccccc1)NO,299.11679,[M+Cl]-,15.0,test,O=C(CCCCCCC(=O)Nc1ccccc1)NO +511147,O=C(CCCCCCC(=O)Nc1ccccc1)NO,299.11679,[M+Cl]-,60.0,test,O=C(CCCCCCC(=O)Nc1ccccc1)NO +511148,O=C(CCCCCCC(=O)Nc1ccccc1)NO,299.11679,[M+Cl]-,20.0,test,O=C(CCCCCCC(=O)Nc1ccccc1)NO +511149,CC(C)[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O,263.14012,[M-H]-,20.0,test,CC(C)[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O +511150,CC(C)[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O,263.14012,[M-H]-,20.0,test,CC(C)[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O +511151,CC(C)[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O,263.14012,[M-H]-,60.0,test,CC(C)[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O +511152,CC(C)[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O,263.14012,[M-H]-,30.0,test,CC(C)[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O +511153,CC(C)[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O,263.14012,[M-H]-,20.0,test,CC(C)[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O +511154,O=C(CCCCCCC(=O)Nc1ccccc1)NO,265.15467,[M+H]+,20.0,test,O=C(CCCCCCC(=O)Nc1ccccc1)NO +511155,O=C(CCCCCCC(=O)Nc1ccccc1)NO,265.15467,[M+H]+,20.0,test,O=C(CCCCCCC(=O)Nc1ccccc1)NO +511156,O=C(CCCCCCC(=O)Nc1ccccc1)NO,265.15467,[M+H]+,60.0,test,O=C(CCCCCCC(=O)Nc1ccccc1)NO +511157,O=C(CCCCCCC(=O)Nc1ccccc1)NO,265.15467,[M+H]+,15.0,test,O=C(CCCCCCC(=O)Nc1ccccc1)NO +511158,O=C(CCCCCCC(=O)Nc1ccccc1)NO,265.15467,[M+H]+,20.0,test,O=C(CCCCCCC(=O)Nc1ccccc1)NO +511159,O=C(CCCCCCC(=O)Nc1ccccc1)NO,265.15467,[M+H]+,60.0,test,O=C(CCCCCCC(=O)Nc1ccccc1)NO +511160,O=C(CCCCCCC(=O)Nc1ccccc1)NO,265.15467,[M+H]+,15.0,test,O=C(CCCCCCC(=O)Nc1ccccc1)NO +511161,O=C(CCCCCCC(=O)Nc1ccccc1)NO,265.15467,[M+H]+,20.0,test,O=C(CCCCCCC(=O)Nc1ccccc1)NO +511162,CC(C)[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O,265.15467,[M+H]+,20.0,test,CC(C)[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O +511163,CC(C)[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O,265.15467,[M+H]+,20.0,test,CC(C)[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O +511164,CC(C)[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O,265.15467,[M+H]+,60.0,test,CC(C)[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O +511165,CC(C)[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O,265.15467,[M+H]+,30.0,test,CC(C)[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O +511166,CC(C)[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O,265.15467,[M+H]+,20.0,test,CC(C)[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O +511167,O=C(CCCCCCC(=O)Nc1ccccc1)NO,263.14012,[M-H]-,20.0,test,O=C(CCCCCCC(=O)Nc1ccccc1)NO +511168,O=C(CCCCCCC(=O)Nc1ccccc1)NO,263.14012,[M-H]-,20.0,test,O=C(CCCCCCC(=O)Nc1ccccc1)NO +511169,O=C(CCCCCCC(=O)Nc1ccccc1)NO,263.14012,[M-H]-,60.0,test,O=C(CCCCCCC(=O)Nc1ccccc1)NO +511170,O=C(CCCCCCC(=O)Nc1ccccc1)NO,263.14012,[M-H]-,30.0,test,O=C(CCCCCCC(=O)Nc1ccccc1)NO +511171,O=C(CCCCCCC(=O)Nc1ccccc1)NO,263.14012,[M-H]-,20.0,test,O=C(CCCCCCC(=O)Nc1ccccc1)NO +511172,O=C(CCCCCCC(=O)Nc1ccccc1)NO,263.14012,[M-H]-,60.0,test,O=C(CCCCCCC(=O)Nc1ccccc1)NO +511173,O=C(CCCCCCC(=O)Nc1ccccc1)NO,263.14012,[M-H]-,30.0,test,O=C(CCCCCCC(=O)Nc1ccccc1)NO +511174,O=C(CCCCCCC(=O)Nc1ccccc1)NO,263.14012,[M-H]-,20.0,test,O=C(CCCCCCC(=O)Nc1ccccc1)NO +511175,O=C(CCCCCCC(=O)Nc1ccccc1)NO,299.11679,[M+Cl]-,15.0,test,O=C(CCCCCCC(=O)Nc1ccccc1)NO +511176,O=C(CCCCCCC(=O)Nc1ccccc1)NO,299.11679,[M+Cl]-,15.0,test,O=C(CCCCCCC(=O)Nc1ccccc1)NO +511177,O=C(CCCCCCC(=O)Nc1ccccc1)NO,299.11679,[M+Cl]-,20.0,test,O=C(CCCCCCC(=O)Nc1ccccc1)NO +511178,O=C(CCCCCCC(=O)Nc1ccccc1)NO,299.11679,[M+Cl]-,60.0,test,O=C(CCCCCCC(=O)Nc1ccccc1)NO +511179,O=C(CCCCCCC(=O)Nc1ccccc1)NO,299.11679,[M+Cl]-,15.0,test,O=C(CCCCCCC(=O)Nc1ccccc1)NO +511180,O=C(CCCCCCC(=O)Nc1ccccc1)NO,265.15467,[M+H]+,20.0,test,O=C(CCCCCCC(=O)Nc1ccccc1)NO +511181,O=C(CCCCCCC(=O)Nc1ccccc1)NO,265.15467,[M+H]+,20.0,test,O=C(CCCCCCC(=O)Nc1ccccc1)NO +511182,O=C(CCCCCCC(=O)Nc1ccccc1)NO,265.15467,[M+H]+,60.0,test,O=C(CCCCCCC(=O)Nc1ccccc1)NO +511183,O=C(CCCCCCC(=O)Nc1ccccc1)NO,265.15467,[M+H]+,15.0,test,O=C(CCCCCCC(=O)Nc1ccccc1)NO +511184,O=C(CCCCCCC(=O)Nc1ccccc1)NO,265.15467,[M+H]+,20.0,test,O=C(CCCCCCC(=O)Nc1ccccc1)NO +511185,O=C(CCCCCCC(=O)Nc1ccccc1)NO,265.15467,[M+H]+,60.0,test,O=C(CCCCCCC(=O)Nc1ccccc1)NO +511186,O=C(CCCCCCC(=O)Nc1ccccc1)NO,265.15467,[M+H]+,15.0,test,O=C(CCCCCCC(=O)Nc1ccccc1)NO +511187,O=C(CCCCCCC(=O)Nc1ccccc1)NO,265.15467,[M+H]+,20.0,test,O=C(CCCCCCC(=O)Nc1ccccc1)NO +511188,CC(C)C(N)C(=O)NC(Cc1ccccc1)C(=O)O,265.15467,[M+H]+,20.0,test,CC(C)C(N)C(=O)NC(Cc1ccccc1)C(=O)O +511189,CC(C)C(N)C(=O)NC(Cc1ccccc1)C(=O)O,265.15467,[M+H]+,20.0,test,CC(C)C(N)C(=O)NC(Cc1ccccc1)C(=O)O +511190,CC(C)C(N)C(=O)NC(Cc1ccccc1)C(=O)O,265.15467,[M+H]+,60.0,test,CC(C)C(N)C(=O)NC(Cc1ccccc1)C(=O)O +511191,CC(C)C(N)C(=O)NC(Cc1ccccc1)C(=O)O,265.15467,[M+H]+,15.0,test,CC(C)C(N)C(=O)NC(Cc1ccccc1)C(=O)O +511192,CC(C)C(N)C(=O)NC(Cc1ccccc1)C(=O)O,265.15467,[M+H]+,20.0,test,CC(C)C(N)C(=O)NC(Cc1ccccc1)C(=O)O +511193,CC(C)(C)OC(=O)N1CCc2nc(CO)ccc2C1,265.15467,[M+H]+,20.0,test,CC(C)(C)OC(=O)N1CCc2nc(CO)ccc2C1 +511194,CC(C)(C)OC(=O)N1CCc2nc(CO)ccc2C1,265.15467,[M+H]+,20.0,test,CC(C)(C)OC(=O)N1CCc2nc(CO)ccc2C1 +511195,CC(C)(C)OC(=O)N1CCc2nc(CO)ccc2C1,265.15467,[M+H]+,60.0,test,CC(C)(C)OC(=O)N1CCc2nc(CO)ccc2C1 +511196,CC(C)(C)OC(=O)N1CCc2nc(CO)ccc2C1,265.15467,[M+H]+,15.0,test,CC(C)(C)OC(=O)N1CCc2nc(CO)ccc2C1 +511197,CC(C)(C)OC(=O)N1CCc2nc(CO)ccc2C1,265.15467,[M+H]+,20.0,test,CC(C)(C)OC(=O)N1CCc2nc(CO)ccc2C1 +511198,CC(C)(C)OC(=O)N1CCc2nc(CO)ccc2C1,265.15467,[M+H]+,60.0,test,CC(C)(C)OC(=O)N1CCc2nc(CO)ccc2C1 +511199,CC(C)(C)OC(=O)N1CCc2nc(CO)ccc2C1,265.15467,[M+H]+,20.0,test,CC(C)(C)OC(=O)N1CCc2nc(CO)ccc2C1 +511200,CC(C)(C)OC(=O)N1CCc2nc(CO)ccc2C1,265.15467,[M+H]+,15.0,test,CC(C)(C)OC(=O)N1CCc2nc(CO)ccc2C1 +511201,COc1cc(/C=C/C(=O)NCCCCN)ccc1O,263.14012,[M-H]-,20.0,test,COc1cc(/C=C/C(=O)NCCCCN)ccc1O +511202,COc1cc(/C=C/C(=O)NCCCCN)ccc1O,263.14012,[M-H]-,20.0,test,COc1cc(/C=C/C(=O)NCCCCN)ccc1O +511203,COc1cc(/C=C/C(=O)NCCCCN)ccc1O,263.14012,[M-H]-,60.0,test,COc1cc(/C=C/C(=O)NCCCCN)ccc1O +511204,COc1cc(/C=C/C(=O)NCCCCN)ccc1O,263.14012,[M-H]-,30.0,test,COc1cc(/C=C/C(=O)NCCCCN)ccc1O +511205,COc1cc(/C=C/C(=O)NCCCCN)ccc1O,263.14012,[M-H]-,20.0,test,COc1cc(/C=C/C(=O)NCCCCN)ccc1O +511206,COc1cc(/C=C/C(=O)NCCCCN)ccc1O,263.14012,[M-H]-,30.0,test,COc1cc(/C=C/C(=O)NCCCCN)ccc1O +511207,COc1cc(/C=C/C(=O)NCCCCN)ccc1O,263.14012,[M-H]-,20.0,test,COc1cc(/C=C/C(=O)NCCCCN)ccc1O +511208,COc1cc(/C=C/C(=O)NCCCCN)ccc1O,263.14012,[M-H]-,60.0,test,COc1cc(/C=C/C(=O)NCCCCN)ccc1O +511209,COc1cc(/C=C/C(=O)NCCCCN)ccc1O,264.14739,[M]+,20.0,test,COc1cc(/C=C/C(=O)NCCCCN)ccc1O +511210,COc1cc(/C=C/C(=O)NCCCCN)ccc1O,264.14739,[M]+,20.0,test,COc1cc(/C=C/C(=O)NCCCCN)ccc1O +511211,COc1cc(/C=C/C(=O)NCCCCN)ccc1O,264.14739,[M]+,60.0,test,COc1cc(/C=C/C(=O)NCCCCN)ccc1O +511212,COc1cc(/C=C/C(=O)NCCCCN)ccc1O,264.14739,[M]+,15.0,test,COc1cc(/C=C/C(=O)NCCCCN)ccc1O +511213,COc1cc(/C=C/C(=O)NCCCCN)ccc1O,264.14739,[M]+,20.0,test,COc1cc(/C=C/C(=O)NCCCCN)ccc1O +511214,COc1cc(/C=C/C(=O)NCCCCN)ccc1O,265.15467,[M+H]+,20.0,test,COc1cc(/C=C/C(=O)NCCCCN)ccc1O +511215,COc1cc(/C=C/C(=O)NCCCCN)ccc1O,265.15467,[M+H]+,20.0,test,COc1cc(/C=C/C(=O)NCCCCN)ccc1O +511216,COc1cc(/C=C/C(=O)NCCCCN)ccc1O,265.15467,[M+H]+,60.0,test,COc1cc(/C=C/C(=O)NCCCCN)ccc1O +511217,COc1cc(/C=C/C(=O)NCCCCN)ccc1O,265.15467,[M+H]+,30.0,test,COc1cc(/C=C/C(=O)NCCCCN)ccc1O +511218,COc1cc(/C=C/C(=O)NCCCCN)ccc1O,265.15467,[M+H]+,20.0,test,COc1cc(/C=C/C(=O)NCCCCN)ccc1O +511219,COc1cc(/C=C/C(=O)NCCCCN)ccc1O,265.15467,[M+H]+,60.0,test,COc1cc(/C=C/C(=O)NCCCCN)ccc1O +511220,COc1cc(/C=C/C(=O)NCCCCN)ccc1O,265.15467,[M+H]+,30.0,test,COc1cc(/C=C/C(=O)NCCCCN)ccc1O +511221,COc1cc(/C=C/C(=O)NCCCCN)ccc1O,265.15467,[M+H]+,20.0,test,COc1cc(/C=C/C(=O)NCCCCN)ccc1O +511222,CC(C)Cc1cc(-c2nn3c(C(C)(C)C)nnc3s2)n[nH]1,303.13974,[M-H]-,20.0,test,CC(C)Cc1cc(-c2nn3c(C(C)(C)C)nnc3s2)n[nH]1 +511223,CC(C)Cc1cc(-c2nn3c(C(C)(C)C)nnc3s2)n[nH]1,303.13974,[M-H]-,20.0,test,CC(C)Cc1cc(-c2nn3c(C(C)(C)C)nnc3s2)n[nH]1 +511224,CC(C)Cc1cc(-c2nn3c(C(C)(C)C)nnc3s2)n[nH]1,303.13974,[M-H]-,45.0,test,CC(C)Cc1cc(-c2nn3c(C(C)(C)C)nnc3s2)n[nH]1 +511225,CC(C)Cc1cc(-c2nn3c(C(C)(C)C)nnc3s2)n[nH]1,303.13974,[M-H]-,60.0,test,CC(C)Cc1cc(-c2nn3c(C(C)(C)C)nnc3s2)n[nH]1 +511226,CC(C)Cc1cc(-c2nn3c(C(C)(C)C)nnc3s2)n[nH]1,303.13974,[M-H]-,20.0,test,CC(C)Cc1cc(-c2nn3c(C(C)(C)C)nnc3s2)n[nH]1 +511227,CC(C)Cc1cc(-c2nn3c(C(C)(C)C)nnc3s2)n[nH]1,303.13974,[M-H]-,45.0,test,CC(C)Cc1cc(-c2nn3c(C(C)(C)C)nnc3s2)n[nH]1 +511228,CC(C)Cc1cc(-c2nn3c(C(C)(C)C)nnc3s2)n[nH]1,303.13974,[M-H]-,60.0,test,CC(C)Cc1cc(-c2nn3c(C(C)(C)C)nnc3s2)n[nH]1 +511229,CC(C)Cc1cc(-c2nn3c(C(C)(C)C)nnc3s2)n[nH]1,303.13974,[M-H]-,20.0,test,CC(C)Cc1cc(-c2nn3c(C(C)(C)C)nnc3s2)n[nH]1 +511230,CC(C)Cc1cc(-c2nn3c(CC(C)C)nnc3s2)n[nH]1,303.13974,[M-H]-,20.0,test,CC(C)Cc1cc(-c2nn3c(CC(C)C)nnc3s2)n[nH]1 +511231,CC(C)Cc1cc(-c2nn3c(CC(C)C)nnc3s2)n[nH]1,303.13974,[M-H]-,20.0,test,CC(C)Cc1cc(-c2nn3c(CC(C)C)nnc3s2)n[nH]1 +511232,CC(C)Cc1cc(-c2nn3c(CC(C)C)nnc3s2)n[nH]1,303.13974,[M-H]-,45.0,test,CC(C)Cc1cc(-c2nn3c(CC(C)C)nnc3s2)n[nH]1 +511233,CC(C)Cc1cc(-c2nn3c(CC(C)C)nnc3s2)n[nH]1,303.13974,[M-H]-,60.0,test,CC(C)Cc1cc(-c2nn3c(CC(C)C)nnc3s2)n[nH]1 +511234,CC(C)Cc1cc(-c2nn3c(CC(C)C)nnc3s2)n[nH]1,303.13974,[M-H]-,20.0,test,CC(C)Cc1cc(-c2nn3c(CC(C)C)nnc3s2)n[nH]1 +511235,CC(C)Cc1cc(-c2nn3c(CC(C)C)nnc3s2)n[nH]1,303.13974,[M-H]-,45.0,test,CC(C)Cc1cc(-c2nn3c(CC(C)C)nnc3s2)n[nH]1 +511236,CC(C)Cc1cc(-c2nn3c(CC(C)C)nnc3s2)n[nH]1,303.13974,[M-H]-,60.0,test,CC(C)Cc1cc(-c2nn3c(CC(C)C)nnc3s2)n[nH]1 +511237,CC(C)Cc1cc(-c2nn3c(CC(C)C)nnc3s2)n[nH]1,303.13974,[M-H]-,20.0,test,CC(C)Cc1cc(-c2nn3c(CC(C)C)nnc3s2)n[nH]1 +511238,CCNc1cc(C)nc(N2CCN(c3nccs3)CC2)n1,305.15429,[M+H]+,20.0,test,CCNc1cc(C)nc(N2CCN(c3nccs3)CC2)n1 +511239,CCNc1cc(C)nc(N2CCN(c3nccs3)CC2)n1,305.15429,[M+H]+,20.0,test,CCNc1cc(C)nc(N2CCN(c3nccs3)CC2)n1 +511240,CCNc1cc(C)nc(N2CCN(c3nccs3)CC2)n1,305.15429,[M+H]+,45.0,test,CCNc1cc(C)nc(N2CCN(c3nccs3)CC2)n1 +511241,CCNc1cc(C)nc(N2CCN(c3nccs3)CC2)n1,305.15429,[M+H]+,60.0,test,CCNc1cc(C)nc(N2CCN(c3nccs3)CC2)n1 +511242,CCNc1cc(C)nc(N2CCN(c3nccs3)CC2)n1,305.15429,[M+H]+,20.0,test,CCNc1cc(C)nc(N2CCN(c3nccs3)CC2)n1 +511243,CCNc1cc(C)nc(N2CCN(c3nccs3)CC2)n1,305.15429,[M+H]+,45.0,test,CCNc1cc(C)nc(N2CCN(c3nccs3)CC2)n1 +511244,CCNc1cc(C)nc(N2CCN(c3nccs3)CC2)n1,305.15429,[M+H]+,20.0,test,CCNc1cc(C)nc(N2CCN(c3nccs3)CC2)n1 +511245,CCNc1cc(C)nc(N2CCN(c3nccs3)CC2)n1,305.15429,[M+H]+,60.0,test,CCNc1cc(C)nc(N2CCN(c3nccs3)CC2)n1 +511246,CC(C)(C)c1nnc(N2CCN(c3ncccn3)CC2)s1,305.15429,[M+H]+,20.0,test,CC(C)(C)c1nnc(N2CCN(c3ncccn3)CC2)s1 +511247,CC(C)(C)c1nnc(N2CCN(c3ncccn3)CC2)s1,305.15429,[M+H]+,20.0,test,CC(C)(C)c1nnc(N2CCN(c3ncccn3)CC2)s1 +511248,CC(C)(C)c1nnc(N2CCN(c3ncccn3)CC2)s1,305.15429,[M+H]+,45.0,test,CC(C)(C)c1nnc(N2CCN(c3ncccn3)CC2)s1 +511249,CC(C)(C)c1nnc(N2CCN(c3ncccn3)CC2)s1,305.15429,[M+H]+,60.0,test,CC(C)(C)c1nnc(N2CCN(c3ncccn3)CC2)s1 +511250,CC(C)(C)c1nnc(N2CCN(c3ncccn3)CC2)s1,305.15429,[M+H]+,20.0,test,CC(C)(C)c1nnc(N2CCN(c3ncccn3)CC2)s1 +511251,CC(C)(C)c1nnc(N2CCN(c3ncccn3)CC2)s1,305.15429,[M+H]+,60.0,test,CC(C)(C)c1nnc(N2CCN(c3ncccn3)CC2)s1 +511252,CC(C)(C)c1nnc(N2CCN(c3ncccn3)CC2)s1,305.15429,[M+H]+,45.0,test,CC(C)(C)c1nnc(N2CCN(c3ncccn3)CC2)s1 +511253,CC(C)(C)c1nnc(N2CCN(c3ncccn3)CC2)s1,305.15429,[M+H]+,20.0,test,CC(C)(C)c1nnc(N2CCN(c3ncccn3)CC2)s1 +511254,CC(C)Cc1cc(-c2nn3c(CC(C)C)nnc3s2)n[nH]1,305.15429,[M+H]+,20.0,test,CC(C)Cc1cc(-c2nn3c(CC(C)C)nnc3s2)n[nH]1 +511255,CC(C)Cc1cc(-c2nn3c(CC(C)C)nnc3s2)n[nH]1,305.15429,[M+H]+,20.0,test,CC(C)Cc1cc(-c2nn3c(CC(C)C)nnc3s2)n[nH]1 +511256,CC(C)Cc1cc(-c2nn3c(CC(C)C)nnc3s2)n[nH]1,305.15429,[M+H]+,60.0,test,CC(C)Cc1cc(-c2nn3c(CC(C)C)nnc3s2)n[nH]1 +511257,CC(C)Cc1cc(-c2nn3c(CC(C)C)nnc3s2)n[nH]1,305.15429,[M+H]+,20.0,test,CC(C)Cc1cc(-c2nn3c(CC(C)C)nnc3s2)n[nH]1 +511258,CC(C)Cc1cc(-c2nn3c(CC(C)C)nnc3s2)n[nH]1,305.15429,[M+H]+,20.0,test,CC(C)Cc1cc(-c2nn3c(CC(C)C)nnc3s2)n[nH]1 +511259,CC(C)Cc1cc(-c2nn3c(CC(C)C)nnc3s2)n[nH]1,305.15429,[M+H]+,60.0,test,CC(C)Cc1cc(-c2nn3c(CC(C)C)nnc3s2)n[nH]1 +511260,CC(C)Cc1cc(-c2nn3c(C(C)(C)C)nnc3s2)n[nH]1,305.15429,[M+H]+,20.0,test,CC(C)Cc1cc(-c2nn3c(C(C)(C)C)nnc3s2)n[nH]1 +511261,CC(C)Cc1cc(-c2nn3c(C(C)(C)C)nnc3s2)n[nH]1,305.15429,[M+H]+,20.0,test,CC(C)Cc1cc(-c2nn3c(C(C)(C)C)nnc3s2)n[nH]1 +511262,CC(C)Cc1cc(-c2nn3c(C(C)(C)C)nnc3s2)n[nH]1,305.15429,[M+H]+,60.0,test,CC(C)Cc1cc(-c2nn3c(C(C)(C)C)nnc3s2)n[nH]1 +511263,CC(C)Cc1cc(-c2nn3c(C(C)(C)C)nnc3s2)n[nH]1,305.15429,[M+H]+,20.0,test,CC(C)Cc1cc(-c2nn3c(C(C)(C)C)nnc3s2)n[nH]1 +511264,CC(C)Cc1cc(-c2nn3c(C(C)(C)C)nnc3s2)n[nH]1,305.15429,[M+H]+,60.0,test,CC(C)Cc1cc(-c2nn3c(C(C)(C)C)nnc3s2)n[nH]1 +511265,OC[C@H]1O[C@@H](OCCc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O,329.12419,[M+FA]-,20.0,test,OC[C@H]1O[C@@H](OCCc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O +511266,OC[C@H]1O[C@@H](OCCc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O,329.12419,[M+FA]-,20.0,test,OC[C@H]1O[C@@H](OCCc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O +511267,OC[C@H]1O[C@@H](OCCc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O,329.12419,[M+FA]-,60.0,test,OC[C@H]1O[C@@H](OCCc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O +511268,OC[C@H]1O[C@@H](OCCc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O,329.12419,[M+FA]-,15.0,test,OC[C@H]1O[C@@H](OCCc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O +511269,OC[C@H]1O[C@@H](OCCc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O,329.12419,[M+FA]-,20.0,test,OC[C@H]1O[C@@H](OCCc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O +511270,CCCNC(=O)C1CCCN(C(=O)c2csnc2C)C1,340.13365,[M+FA]-,20.0,test,CCCNC(=O)C1CCCN(C(=O)c2csnc2C)C1 +511271,CCCNC(=O)C1CCCN(C(=O)c2csnc2C)C1,340.13365,[M+FA]-,20.0,test,CCCNC(=O)C1CCCN(C(=O)c2csnc2C)C1 +511272,CCCNC(=O)C1CCCN(C(=O)c2csnc2C)C1,340.13365,[M+FA]-,60.0,test,CCCNC(=O)C1CCCN(C(=O)c2csnc2C)C1 +511273,CCCNC(=O)C1CCCN(C(=O)c2csnc2C)C1,340.13365,[M+FA]-,15.0,test,CCCNC(=O)C1CCCN(C(=O)c2csnc2C)C1 +511274,CCCNC(=O)C1CCCN(C(=O)c2csnc2C)C1,340.13365,[M+FA]-,20.0,test,CCCNC(=O)C1CCCN(C(=O)c2csnc2C)C1 +511275,CCCNC(=O)C1CCCN(C(=O)c2csnc2C)C1,296.14272,[M+H]+,20.0,test,CCCNC(=O)C1CCCN(C(=O)c2csnc2C)C1 +511276,CCCNC(=O)C1CCCN(C(=O)c2csnc2C)C1,296.14272,[M+H]+,20.0,test,CCCNC(=O)C1CCCN(C(=O)c2csnc2C)C1 +511277,CCCNC(=O)C1CCCN(C(=O)c2csnc2C)C1,296.14272,[M+H]+,30.0,test,CCCNC(=O)C1CCCN(C(=O)c2csnc2C)C1 +511278,CCCNC(=O)C1CCCN(C(=O)c2csnc2C)C1,296.14272,[M+H]+,60.0,test,CCCNC(=O)C1CCCN(C(=O)c2csnc2C)C1 +511279,CCCNC(=O)C1CCCN(C(=O)c2csnc2C)C1,296.14272,[M+H]+,15.0,test,CCCNC(=O)C1CCCN(C(=O)c2csnc2C)C1 +511280,CCCNC(=O)C1CCCN(C(=O)c2csnc2C)C1,296.14272,[M+H]+,20.0,test,CCCNC(=O)C1CCCN(C(=O)c2csnc2C)C1 +511281,CCCNC(=O)C1CCCN(C(=O)c2csnc2C)C1,296.14272,[M+H]+,60.0,test,CCCNC(=O)C1CCCN(C(=O)c2csnc2C)C1 +511282,CCCNC(=O)C1CCCN(C(=O)c2csnc2C)C1,296.14272,[M+H]+,20.0,test,CCCNC(=O)C1CCCN(C(=O)c2csnc2C)C1 +511283,CC(CNC(=O)N1CCC2(CCO2)CC1)c1nccs1,296.14272,[M+H]+,20.0,test,CC(CNC(=O)N1CCC2(CCO2)CC1)c1nccs1 +511284,CC(CNC(=O)N1CCC2(CCO2)CC1)c1nccs1,296.14272,[M+H]+,20.0,test,CC(CNC(=O)N1CCC2(CCO2)CC1)c1nccs1 +511285,CC(CNC(=O)N1CCC2(CCO2)CC1)c1nccs1,296.14272,[M+H]+,30.0,test,CC(CNC(=O)N1CCC2(CCO2)CC1)c1nccs1 +511286,CC(CNC(=O)N1CCC2(CCO2)CC1)c1nccs1,296.14272,[M+H]+,60.0,test,CC(CNC(=O)N1CCC2(CCO2)CC1)c1nccs1 +511287,CC(CNC(=O)N1CCC2(CCO2)CC1)c1nccs1,296.14272,[M+H]+,15.0,test,CC(CNC(=O)N1CCC2(CCO2)CC1)c1nccs1 +511288,CC(CNC(=O)N1CCC2(CCO2)CC1)c1nccs1,296.14272,[M+H]+,20.0,test,CC(CNC(=O)N1CCC2(CCO2)CC1)c1nccs1 +511289,CC(CNC(=O)N1CCC2(CCO2)CC1)c1nccs1,296.14272,[M+H]+,60.0,test,CC(CNC(=O)N1CCC2(CCO2)CC1)c1nccs1 +511290,CC(CNC(=O)N1CCC2(CCO2)CC1)c1nccs1,296.14272,[M+H]+,20.0,test,CC(CNC(=O)N1CCC2(CCO2)CC1)c1nccs1 +511291,O=C(N1CCN(Cc2cscn2)CC1)C1(O)CCCC1,296.14272,[M+H]+,20.0,test,O=C(N1CCN(Cc2cscn2)CC1)C1(O)CCCC1 +511292,O=C(N1CCN(Cc2cscn2)CC1)C1(O)CCCC1,296.14272,[M+H]+,20.0,test,O=C(N1CCN(Cc2cscn2)CC1)C1(O)CCCC1 +511293,O=C(N1CCN(Cc2cscn2)CC1)C1(O)CCCC1,296.14272,[M+H]+,60.0,test,O=C(N1CCN(Cc2cscn2)CC1)C1(O)CCCC1 +511294,O=C(N1CCN(Cc2cscn2)CC1)C1(O)CCCC1,296.14272,[M+H]+,30.0,test,O=C(N1CCN(Cc2cscn2)CC1)C1(O)CCCC1 +511295,O=C(N1CCN(Cc2cscn2)CC1)C1(O)CCCC1,296.14272,[M+H]+,20.0,test,O=C(N1CCN(Cc2cscn2)CC1)C1(O)CCCC1 +511296,CC(C)c1ncc(C(=O)N[C@@H](C)C(=O)N2CCCC2)s1,296.14272,[M+H]+,20.0,test,CC(C)c1ncc(C(=O)N[C@@H](C)C(=O)N2CCCC2)s1 +511297,CC(C)c1ncc(C(=O)N[C@@H](C)C(=O)N2CCCC2)s1,296.14272,[M+H]+,20.0,test,CC(C)c1ncc(C(=O)N[C@@H](C)C(=O)N2CCCC2)s1 +511298,CC(C)c1ncc(C(=O)N[C@@H](C)C(=O)N2CCCC2)s1,296.14272,[M+H]+,60.0,test,CC(C)c1ncc(C(=O)N[C@@H](C)C(=O)N2CCCC2)s1 +511299,CC(C)c1ncc(C(=O)N[C@@H](C)C(=O)N2CCCC2)s1,296.14272,[M+H]+,30.0,test,CC(C)c1ncc(C(=O)N[C@@H](C)C(=O)N2CCCC2)s1 +511300,CC(C)c1ncc(C(=O)N[C@@H](C)C(=O)N2CCCC2)s1,296.14272,[M+H]+,20.0,test,CC(C)c1ncc(C(=O)N[C@@H](C)C(=O)N2CCCC2)s1 +511301,CC(C)c1ncc(C(=O)N[C@@H](C)C(=O)N2CCCC2)s1,296.14272,[M+H]+,60.0,test,CC(C)c1ncc(C(=O)N[C@@H](C)C(=O)N2CCCC2)s1 +511302,CC(C)c1ncc(C(=O)N[C@@H](C)C(=O)N2CCCC2)s1,296.14272,[M+H]+,30.0,test,CC(C)c1ncc(C(=O)N[C@@H](C)C(=O)N2CCCC2)s1 +511303,CC(C)c1ncc(C(=O)N[C@@H](C)C(=O)N2CCCC2)s1,296.14272,[M+H]+,20.0,test,CC(C)c1ncc(C(=O)N[C@@H](C)C(=O)N2CCCC2)s1 +511304,Cc1nn(C)c(=O)c(C(=O)N2CC(C)SC(C)C2)c1C,296.14272,[M+H]+,20.0,test,Cc1nn(C)c(=O)c(C(=O)N2CC(C)SC(C)C2)c1C +511305,Cc1nn(C)c(=O)c(C(=O)N2CC(C)SC(C)C2)c1C,296.14272,[M+H]+,20.0,test,Cc1nn(C)c(=O)c(C(=O)N2CC(C)SC(C)C2)c1C +511306,Cc1nn(C)c(=O)c(C(=O)N2CC(C)SC(C)C2)c1C,296.14272,[M+H]+,30.0,test,Cc1nn(C)c(=O)c(C(=O)N2CC(C)SC(C)C2)c1C +511307,Cc1nn(C)c(=O)c(C(=O)N2CC(C)SC(C)C2)c1C,296.14272,[M+H]+,60.0,test,Cc1nn(C)c(=O)c(C(=O)N2CC(C)SC(C)C2)c1C +511308,Cc1nn(C)c(=O)c(C(=O)N2CC(C)SC(C)C2)c1C,296.14272,[M+H]+,15.0,test,Cc1nn(C)c(=O)c(C(=O)N2CC(C)SC(C)C2)c1C +511309,Cc1nn(C)c(=O)c(C(=O)N2CC(C)SC(C)C2)c1C,296.14272,[M+H]+,20.0,test,Cc1nn(C)c(=O)c(C(=O)N2CC(C)SC(C)C2)c1C +511310,Cc1nn(C)c(=O)c(C(=O)N2CC(C)SC(C)C2)c1C,296.14272,[M+H]+,60.0,test,Cc1nn(C)c(=O)c(C(=O)N2CC(C)SC(C)C2)c1C +511311,Cc1nn(C)c(=O)c(C(=O)N2CC(C)SC(C)C2)c1C,296.14272,[M+H]+,20.0,test,Cc1nn(C)c(=O)c(C(=O)N2CC(C)SC(C)C2)c1C +511312,CNS(=O)(=O)Cc1cc2c(cc1)[nH]cc2CCN(C)C,296.14272,[M+H]+,20.0,test,CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1 +511313,CNS(=O)(=O)Cc1cc2c(cc1)[nH]cc2CCN(C)C,296.14272,[M+H]+,20.0,test,CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1 +511314,CNS(=O)(=O)Cc1cc2c(cc1)[nH]cc2CCN(C)C,296.14272,[M+H]+,60.0,test,CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1 +511315,CNS(=O)(=O)Cc1cc2c(cc1)[nH]cc2CCN(C)C,296.14272,[M+H]+,30.0,test,CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1 +511316,CNS(=O)(=O)Cc1cc2c(cc1)[nH]cc2CCN(C)C,296.14272,[M+H]+,20.0,test,CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1 +511317,CNS(=O)(=O)Cc1cc2c(cc1)[nH]cc2CCN(C)C,296.14272,[M+H]+,60.0,test,CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1 +511318,CNS(=O)(=O)Cc1cc2c(cc1)[nH]cc2CCN(C)C,296.14272,[M+H]+,30.0,test,CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1 +511319,CNS(=O)(=O)Cc1cc2c(cc1)[nH]cc2CCN(C)C,296.14272,[M+H]+,20.0,test,CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1 +511320,CNS(=O)(=O)Cc1cc2c(cc1)[nH]cc2CCN(C)C,296.14272,[M+H]+,20.0,test,CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1 +511321,CNS(=O)(=O)Cc1cc2c(cc1)[nH]cc2CCN(C)C,296.14272,[M+H]+,20.0,test,CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1 +511322,CNS(=O)(=O)Cc1cc2c(cc1)[nH]cc2CCN(C)C,296.14272,[M+H]+,60.0,test,CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1 +511323,CNS(=O)(=O)Cc1cc2c(cc1)[nH]cc2CCN(C)C,296.14272,[M+H]+,30.0,test,CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1 +511324,CNS(=O)(=O)Cc1cc2c(cc1)[nH]cc2CCN(C)C,296.14272,[M+H]+,20.0,test,CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1 +511325,CNS(=O)(=O)Cc1cc2c(cc1)[nH]cc2CCN(C)C,296.14272,[M+H]+,60.0,test,CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1 +511326,CNS(=O)(=O)Cc1cc2c(cc1)[nH]cc2CCN(C)C,296.14272,[M+H]+,30.0,test,CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1 +511327,CNS(=O)(=O)Cc1cc2c(cc1)[nH]cc2CCN(C)C,296.14272,[M+H]+,20.0,test,CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1 +511328,CC(C)c1cc(C(=O)NNC(=S)NCC2CCCO2)cs1,326.10024,[M-H]-,20.0,test,CC(C)c1cc(C(=O)NNC(=S)NCC2CCCO2)cs1 +511329,CC(C)c1cc(C(=O)NNC(=S)NCC2CCCO2)cs1,326.10024,[M-H]-,20.0,test,CC(C)c1cc(C(=O)NNC(=S)NCC2CCCO2)cs1 +511330,CC(C)c1cc(C(=O)NNC(=S)NCC2CCCO2)cs1,326.10024,[M-H]-,60.0,test,CC(C)c1cc(C(=O)NNC(=S)NCC2CCCO2)cs1 +511331,CC(C)c1cc(C(=O)NNC(=S)NCC2CCCO2)cs1,326.10024,[M-H]-,30.0,test,CC(C)c1cc(C(=O)NNC(=S)NCC2CCCO2)cs1 +511332,CC(C)c1cc(C(=O)NNC(=S)NCC2CCCO2)cs1,326.10024,[M-H]-,20.0,test,CC(C)c1cc(C(=O)NNC(=S)NCC2CCCO2)cs1 +511333,CC(C)c1cc(C(=O)NNC(=S)NCC2CCCO2)cs1,328.1148,[M+H]+,20.0,test,CC(C)c1cc(C(=O)NNC(=S)NCC2CCCO2)cs1 +511334,CC(C)c1cc(C(=O)NNC(=S)NCC2CCCO2)cs1,328.1148,[M+H]+,20.0,test,CC(C)c1cc(C(=O)NNC(=S)NCC2CCCO2)cs1 +511335,CC(C)c1cc(C(=O)NNC(=S)NCC2CCCO2)cs1,328.1148,[M+H]+,15.0,test,CC(C)c1cc(C(=O)NNC(=S)NCC2CCCO2)cs1 +511336,CC(C)c1cc(C(=O)NNC(=S)NCC2CCCO2)cs1,328.1148,[M+H]+,60.0,test,CC(C)c1cc(C(=O)NNC(=S)NCC2CCCO2)cs1 +511337,CC(C)c1cc(C(=O)NNC(=S)NCC2CCCO2)cs1,328.1148,[M+H]+,30.0,test,CC(C)c1cc(C(=O)NNC(=S)NCC2CCCO2)cs1 +511338,CC(C)c1cc(C(=O)NNC(=S)NCC2CCCO2)cs1,328.1148,[M+H]+,20.0,test,CC(C)c1cc(C(=O)NNC(=S)NCC2CCCO2)cs1 +511339,CC(C)c1cc(C(=O)NNC(=S)NCC2CCCO2)cs1,328.1148,[M+H]+,60.0,test,CC(C)c1cc(C(=O)NNC(=S)NCC2CCCO2)cs1 +511340,CC(C)c1cc(C(=O)NNC(=S)NCC2CCCO2)cs1,328.1148,[M+H]+,20.0,test,CC(C)c1cc(C(=O)NNC(=S)NCC2CCCO2)cs1 +511341,CCc1c(C(=O)NNC(=S)NCC2CCCO2)csc1C,326.10024,[M-H]-,20.0,test,CCc1c(C(=O)NNC(=S)NCC2CCCO2)csc1C +511342,CCc1c(C(=O)NNC(=S)NCC2CCCO2)csc1C,326.10024,[M-H]-,20.0,test,CCc1c(C(=O)NNC(=S)NCC2CCCO2)csc1C +511343,CCc1c(C(=O)NNC(=S)NCC2CCCO2)csc1C,326.10024,[M-H]-,60.0,test,CCc1c(C(=O)NNC(=S)NCC2CCCO2)csc1C +511344,CCc1c(C(=O)NNC(=S)NCC2CCCO2)csc1C,326.10024,[M-H]-,30.0,test,CCc1c(C(=O)NNC(=S)NCC2CCCO2)csc1C +511345,CCc1c(C(=O)NNC(=S)NCC2CCCO2)csc1C,326.10024,[M-H]-,20.0,test,CCc1c(C(=O)NNC(=S)NCC2CCCO2)csc1C +511346,CCc1c(C(=O)NNC(=S)NCC2CCCO2)csc1C,326.10024,[M-H]-,30.0,test,CCc1c(C(=O)NNC(=S)NCC2CCCO2)csc1C +511347,CCc1c(C(=O)NNC(=S)NCC2CCCO2)csc1C,326.10024,[M-H]-,20.0,test,CCc1c(C(=O)NNC(=S)NCC2CCCO2)csc1C +511348,CCc1c(C(=O)NNC(=S)NCC2CCCO2)csc1C,326.10024,[M-H]-,60.0,test,CCc1c(C(=O)NNC(=S)NCC2CCCO2)csc1C +511349,CC(C)c1cc(C(=O)NNC(=S)NCC2CCCO2)cs1,326.10024,[M-H]-,20.0,test,CC(C)c1cc(C(=O)NNC(=S)NCC2CCCO2)cs1 +511350,CC(C)c1cc(C(=O)NNC(=S)NCC2CCCO2)cs1,326.10024,[M-H]-,45.0,test,CC(C)c1cc(C(=O)NNC(=S)NCC2CCCO2)cs1 +511351,CC(C)c1cc(C(=O)NNC(=S)NCC2CCCO2)cs1,326.10024,[M-H]-,60.0,test,CC(C)c1cc(C(=O)NNC(=S)NCC2CCCO2)cs1 +511352,CC(C)c1cc(C(=O)NNC(=S)NCC2CCCO2)cs1,326.10024,[M-H]-,20.0,test,CC(C)c1cc(C(=O)NNC(=S)NCC2CCCO2)cs1 +511353,CC(C)c1cc(C(=O)NNC(=S)NCC2CCCO2)cs1,326.10024,[M-H]-,20.0,test,CC(C)c1cc(C(=O)NNC(=S)NCC2CCCO2)cs1 +511354,CC(C)c1cc(C(=O)NNC(=S)NCC2CCCO2)cs1,326.10024,[M-H]-,20.0,test,CC(C)c1cc(C(=O)NNC(=S)NCC2CCCO2)cs1 +511355,CC(C)c1cc(C(=O)NNC(=S)NCC2CCCO2)cs1,326.10024,[M-H]-,60.0,test,CC(C)c1cc(C(=O)NNC(=S)NCC2CCCO2)cs1 +511356,CC(C)c1cc(C(=O)NNC(=S)NCC2CCCO2)cs1,326.10024,[M-H]-,30.0,test,CC(C)c1cc(C(=O)NNC(=S)NCC2CCCO2)cs1 +511357,CC(C)c1cc(C(=O)NNC(=S)NCC2CCCO2)cs1,326.10024,[M-H]-,20.0,test,CC(C)c1cc(C(=O)NNC(=S)NCC2CCCO2)cs1 +511358,CC(C)c1cc(C(=O)NNC(=S)NCC2CCCO2)cs1,362.07692,[M+Cl]-,20.0,test,CC(C)c1cc(C(=O)NNC(=S)NCC2CCCO2)cs1 +511359,CC(C)c1cc(C(=O)NNC(=S)NCC2CCCO2)cs1,362.07692,[M+Cl]-,20.0,test,CC(C)c1cc(C(=O)NNC(=S)NCC2CCCO2)cs1 +511360,CC(C)c1cc(C(=O)NNC(=S)NCC2CCCO2)cs1,362.07692,[M+Cl]-,30.0,test,CC(C)c1cc(C(=O)NNC(=S)NCC2CCCO2)cs1 +511361,Cc1cn2c(S(=O)(=O)N3CCCCC3)c(C(C)C)nc2s1,328.1148,[M+H]+,20.0,test,Cc1cn2c(S(=O)(=O)N3CCCCC3)c(C(C)C)nc2s1 +511362,Cc1cn2c(S(=O)(=O)N3CCCCC3)c(C(C)C)nc2s1,328.1148,[M+H]+,20.0,test,Cc1cn2c(S(=O)(=O)N3CCCCC3)c(C(C)C)nc2s1 +511363,Cc1cn2c(S(=O)(=O)N3CCCCC3)c(C(C)C)nc2s1,328.1148,[M+H]+,60.0,test,Cc1cn2c(S(=O)(=O)N3CCCCC3)c(C(C)C)nc2s1 +511364,Cc1cn2c(S(=O)(=O)N3CCCCC3)c(C(C)C)nc2s1,328.1148,[M+H]+,20.0,test,Cc1cn2c(S(=O)(=O)N3CCCCC3)c(C(C)C)nc2s1 +511365,Cc1cn2c(S(=O)(=O)N3CCCCC3)c(C(C)C)nc2s1,328.1148,[M+H]+,60.0,test,Cc1cn2c(S(=O)(=O)N3CCCCC3)c(C(C)C)nc2s1 +511366,Cc1cn2c(S(=O)(=O)N3CCCCC3)c(C(C)C)nc2s1,328.1148,[M+H]+,20.0,test,Cc1cn2c(S(=O)(=O)N3CCCCC3)c(C(C)C)nc2s1 +511367,CCc1c(C(=O)NNC(=S)NCC2CCCO2)csc1C,328.1148,[M+H]+,20.0,test,CCc1c(C(=O)NNC(=S)NCC2CCCO2)csc1C +511368,CCc1c(C(=O)NNC(=S)NCC2CCCO2)csc1C,328.1148,[M+H]+,20.0,test,CCc1c(C(=O)NNC(=S)NCC2CCCO2)csc1C +511369,CCc1c(C(=O)NNC(=S)NCC2CCCO2)csc1C,328.1148,[M+H]+,60.0,test,CCc1c(C(=O)NNC(=S)NCC2CCCO2)csc1C +511370,CCc1c(C(=O)NNC(=S)NCC2CCCO2)csc1C,328.1148,[M+H]+,15.0,test,CCc1c(C(=O)NNC(=S)NCC2CCCO2)csc1C +511371,CCc1c(C(=O)NNC(=S)NCC2CCCO2)csc1C,328.1148,[M+H]+,20.0,test,CCc1c(C(=O)NNC(=S)NCC2CCCO2)csc1C +511372,CC(C)c1cc(C(=O)NNC(=S)NCC2CCCO2)cs1,328.1148,[M+H]+,20.0,test,CC(C)c1cc(C(=O)NNC(=S)NCC2CCCO2)cs1 +511373,CC(C)c1cc(C(=O)NNC(=S)NCC2CCCO2)cs1,328.1148,[M+H]+,20.0,test,CC(C)c1cc(C(=O)NNC(=S)NCC2CCCO2)cs1 +511374,CC(C)c1cc(C(=O)NNC(=S)NCC2CCCO2)cs1,328.1148,[M+H]+,60.0,test,CC(C)c1cc(C(=O)NNC(=S)NCC2CCCO2)cs1 +511375,CC(C)c1cc(C(=O)NNC(=S)NCC2CCCO2)cs1,328.1148,[M+H]+,15.0,test,CC(C)c1cc(C(=O)NNC(=S)NCC2CCCO2)cs1 +511376,CC(C)c1cc(C(=O)NNC(=S)NCC2CCCO2)cs1,328.1148,[M+H]+,20.0,test,CC(C)c1cc(C(=O)NNC(=S)NCC2CCCO2)cs1 +511377,CCN(C)C(=O)NCCc1cc(OC)c(OC)cc1,267.17032,[M+H]+,20.0,test,CCN(C)C(=O)NCCc1ccc(OC)c(OC)c1 +511378,CCN(C)C(=O)NCCc1cc(OC)c(OC)cc1,267.17032,[M+H]+,20.0,test,CCN(C)C(=O)NCCc1ccc(OC)c(OC)c1 +511379,CCN(C)C(=O)NCCc1cc(OC)c(OC)cc1,267.17032,[M+H]+,60.0,test,CCN(C)C(=O)NCCc1ccc(OC)c(OC)c1 +511380,CCN(C)C(=O)NCCc1cc(OC)c(OC)cc1,267.17032,[M+H]+,30.0,test,CCN(C)C(=O)NCCc1ccc(OC)c(OC)c1 +511381,CCN(C)C(=O)NCCc1cc(OC)c(OC)cc1,267.17032,[M+H]+,20.0,test,CCN(C)C(=O)NCCc1ccc(OC)c(OC)c1 +511382,CCN(C)C(=O)NCCc1cc(OC)c(OC)cc1,267.17032,[M+H]+,60.0,test,CCN(C)C(=O)NCCc1ccc(OC)c(OC)c1 +511383,CCN(C)C(=O)NCCc1cc(OC)c(OC)cc1,267.17032,[M+H]+,30.0,test,CCN(C)C(=O)NCCc1ccc(OC)c(OC)c1 +511384,CCN(C)C(=O)NCCc1cc(OC)c(OC)cc1,267.17032,[M+H]+,20.0,test,CCN(C)C(=O)NCCc1ccc(OC)c(OC)c1 +511385,Cc1c(C(=O)NCCN2CCOC(C)(C)C2)cco1,267.17032,[M+H]+,20.0,test,Cc1occc1C(=O)NCCN1CCOC(C)(C)C1 +511386,Cc1c(C(=O)NCCN2CCOC(C)(C)C2)cco1,267.17032,[M+H]+,20.0,test,Cc1occc1C(=O)NCCN1CCOC(C)(C)C1 +511387,Cc1c(C(=O)NCCN2CCOC(C)(C)C2)cco1,267.17032,[M+H]+,60.0,test,Cc1occc1C(=O)NCCN1CCOC(C)(C)C1 +511388,Cc1c(C(=O)NCCN2CCOC(C)(C)C2)cco1,267.17032,[M+H]+,30.0,test,Cc1occc1C(=O)NCCN1CCOC(C)(C)C1 +511389,Cc1c(C(=O)NCCN2CCOC(C)(C)C2)cco1,267.17032,[M+H]+,20.0,test,Cc1occc1C(=O)NCCN1CCOC(C)(C)C1 +511390,Cc1c(C(=O)NCCN2CCOC(C)(C)C2)cco1,267.17032,[M+H]+,60.0,test,Cc1occc1C(=O)NCCN1CCOC(C)(C)C1 +511391,Cc1c(C(=O)NCCN2CCOC(C)(C)C2)cco1,267.17032,[M+H]+,30.0,test,Cc1occc1C(=O)NCCN1CCOC(C)(C)C1 +511392,Cc1c(C(=O)NCCN2CCOC(C)(C)C2)cco1,267.17032,[M+H]+,20.0,test,Cc1occc1C(=O)NCCN1CCOC(C)(C)C1 +511393,CC1CC(C)C(C(=O)N2CCC3(CNC(=O)C3)C2)O1,267.17032,[M+H]+,20.0,test,CC1CC(C)C(C(=O)N2CCC3(CNC(=O)C3)C2)O1 +511394,CC1CC(C)C(C(=O)N2CCC3(CNC(=O)C3)C2)O1,267.17032,[M+H]+,20.0,test,CC1CC(C)C(C(=O)N2CCC3(CNC(=O)C3)C2)O1 +511395,CC1CC(C)C(C(=O)N2CCC3(CNC(=O)C3)C2)O1,267.17032,[M+H]+,60.0,test,CC1CC(C)C(C(=O)N2CCC3(CNC(=O)C3)C2)O1 +511396,CC1CC(C)C(C(=O)N2CCC3(CNC(=O)C3)C2)O1,267.17032,[M+H]+,30.0,test,CC1CC(C)C(C(=O)N2CCC3(CNC(=O)C3)C2)O1 +511397,CC1CC(C)C(C(=O)N2CCC3(CNC(=O)C3)C2)O1,267.17032,[M+H]+,20.0,test,CC1CC(C)C(C(=O)N2CCC3(CNC(=O)C3)C2)O1 +511398,CC1CC(C)C(C(=O)N2CCC3(CNC(=O)C3)C2)O1,267.17032,[M+H]+,60.0,test,CC1CC(C)C(C(=O)N2CCC3(CNC(=O)C3)C2)O1 +511399,CC1CC(C)C(C(=O)N2CCC3(CNC(=O)C3)C2)O1,267.17032,[M+H]+,30.0,test,CC1CC(C)C(C(=O)N2CCC3(CNC(=O)C3)C2)O1 +511400,CC1CC(C)C(C(=O)N2CCC3(CNC(=O)C3)C2)O1,267.17032,[M+H]+,20.0,test,CC1CC(C)C(C(=O)N2CCC3(CNC(=O)C3)C2)O1 +511401,O=C(O)C1C2CCC(C2)N1C(=O)NC1CCCCC1,265.15577,[M-H]-,20.0,test,O=C(O)C1C2CCC(C2)N1C(=O)NC1CCCCC1 +511402,O=C(O)C1C2CCC(C2)N1C(=O)NC1CCCCC1,265.15577,[M-H]-,20.0,test,O=C(O)C1C2CCC(C2)N1C(=O)NC1CCCCC1 +511403,O=C(O)C1C2CCC(C2)N1C(=O)NC1CCCCC1,265.15577,[M-H]-,60.0,test,O=C(O)C1C2CCC(C2)N1C(=O)NC1CCCCC1 +511404,O=C(O)C1C2CCC(C2)N1C(=O)NC1CCCCC1,265.15577,[M-H]-,30.0,test,O=C(O)C1C2CCC(C2)N1C(=O)NC1CCCCC1 +511405,O=C(O)C1C2CCC(C2)N1C(=O)NC1CCCCC1,265.15577,[M-H]-,20.0,test,O=C(O)C1C2CCC(C2)N1C(=O)NC1CCCCC1 +511406,O=C(O)C1C2CCC(C2)N1C(=O)NC1CCCCC1,301.13244,[M+Cl]-,15.0,test,O=C(O)C1C2CCC(C2)N1C(=O)NC1CCCCC1 +511407,O=C(O)C1C2CCC(C2)N1C(=O)NC1CCCCC1,301.13244,[M+Cl]-,15.0,test,O=C(O)C1C2CCC(C2)N1C(=O)NC1CCCCC1 +511408,O=C(O)C1C2CCC(C2)N1C(=O)NC1CCCCC1,301.13244,[M+Cl]-,20.0,test,O=C(O)C1C2CCC(C2)N1C(=O)NC1CCCCC1 +511409,O=C(O)C1C2CCC(C2)N1C(=O)NC1CCCCC1,301.13244,[M+Cl]-,15.0,test,O=C(O)C1C2CCC(C2)N1C(=O)NC1CCCCC1 +511410,O=C(O)C1C2CCC(C2)N1C(=O)NC1CCCCC1,267.17032,[M+H]+,20.0,test,O=C(O)C1C2CCC(C2)N1C(=O)NC1CCCCC1 +511411,O=C(O)C1C2CCC(C2)N1C(=O)NC1CCCCC1,267.17032,[M+H]+,20.0,test,O=C(O)C1C2CCC(C2)N1C(=O)NC1CCCCC1 +511412,O=C(O)C1C2CCC(C2)N1C(=O)NC1CCCCC1,267.17032,[M+H]+,60.0,test,O=C(O)C1C2CCC(C2)N1C(=O)NC1CCCCC1 +511413,O=C(O)C1C2CCC(C2)N1C(=O)NC1CCCCC1,267.17032,[M+H]+,30.0,test,O=C(O)C1C2CCC(C2)N1C(=O)NC1CCCCC1 +511414,O=C(O)C1C2CCC(C2)N1C(=O)NC1CCCCC1,267.17032,[M+H]+,20.0,test,O=C(O)C1C2CCC(C2)N1C(=O)NC1CCCCC1 +511415,O=C(O)C1C2CCC(C2)N1C(=O)NC1CCCCC1,267.17032,[M+H]+,60.0,test,O=C(O)C1C2CCC(C2)N1C(=O)NC1CCCCC1 +511416,O=C(O)C1C2CCC(C2)N1C(=O)NC1CCCCC1,267.17032,[M+H]+,30.0,test,O=C(O)C1C2CCC(C2)N1C(=O)NC1CCCCC1 +511417,O=C(O)C1C2CCC(C2)N1C(=O)NC1CCCCC1,267.17032,[M+H]+,20.0,test,O=C(O)C1C2CCC(C2)N1C(=O)NC1CCCCC1 +511418,O=C(O)C1C2CCC(C2)N1C(=O)NC1CCCCC1,289.15226,[M+Na]+,20.0,test,O=C(O)C1C2CCC(C2)N1C(=O)NC1CCCCC1 +511419,O=C(O)C1C2CCC(C2)N1C(=O)NC1CCCCC1,289.15226,[M+Na]+,20.0,test,O=C(O)C1C2CCC(C2)N1C(=O)NC1CCCCC1 +511420,O=C(O)C1C2CCC(C2)N1C(=O)NC1CCCCC1,289.15226,[M+Na]+,30.0,test,O=C(O)C1C2CCC(C2)N1C(=O)NC1CCCCC1 +511421,O=C(O)C1C2CCC(C2)N1C(=O)NC1CCCCC1,289.15226,[M+Na]+,20.0,test,O=C(O)C1C2CCC(C2)N1C(=O)NC1CCCCC1 +511422,CC(=O)Nc1ccc(OCC(O)CNC(C)C)cc1,267.17032,[M+H]+,20.0,test,CC(=O)Nc1ccc(OCC(O)CNC(C)C)cc1 +511423,CC(=O)Nc1ccc(OCC(O)CNC(C)C)cc1,267.17032,[M+H]+,20.0,test,CC(=O)Nc1ccc(OCC(O)CNC(C)C)cc1 +511424,CC(=O)Nc1ccc(OCC(O)CNC(C)C)cc1,267.17032,[M+H]+,60.0,test,CC(=O)Nc1ccc(OCC(O)CNC(C)C)cc1 +511425,CC(=O)Nc1ccc(OCC(O)CNC(C)C)cc1,267.17032,[M+H]+,30.0,test,CC(=O)Nc1ccc(OCC(O)CNC(C)C)cc1 +511426,CC(=O)Nc1ccc(OCC(O)CNC(C)C)cc1,267.17032,[M+H]+,20.0,test,CC(=O)Nc1ccc(OCC(O)CNC(C)C)cc1 +511427,CC(C)NC[C@@H](O)COc1ccc(CC(N)=O)cc1,267.17032,[M+H]+,20.0,test,CC(C)NC[C@@H](O)COc1ccc(CC(N)=O)cc1 +511428,CC(C)NC[C@@H](O)COc1ccc(CC(N)=O)cc1,267.17032,[M+H]+,20.0,test,CC(C)NC[C@@H](O)COc1ccc(CC(N)=O)cc1 +511429,CC(C)NC[C@@H](O)COc1ccc(CC(N)=O)cc1,267.17032,[M+H]+,60.0,test,CC(C)NC[C@@H](O)COc1ccc(CC(N)=O)cc1 +511430,CC(C)NC[C@@H](O)COc1ccc(CC(N)=O)cc1,267.17032,[M+H]+,30.0,test,CC(C)NC[C@@H](O)COc1ccc(CC(N)=O)cc1 +511431,CC(C)NC[C@@H](O)COc1ccc(CC(N)=O)cc1,267.17032,[M+H]+,20.0,test,CC(C)NC[C@@H](O)COc1ccc(CC(N)=O)cc1 +511432,CC(C)NC[C@@H](O)COc1ccc(CC(N)=O)cc1,267.17032,[M+H]+,60.0,test,CC(C)NC[C@@H](O)COc1ccc(CC(N)=O)cc1 +511433,CC(C)NC[C@@H](O)COc1ccc(CC(N)=O)cc1,267.17032,[M+H]+,30.0,test,CC(C)NC[C@@H](O)COc1ccc(CC(N)=O)cc1 +511434,CC(C)NC[C@@H](O)COc1ccc(CC(N)=O)cc1,267.17032,[M+H]+,20.0,test,CC(C)NC[C@@H](O)COc1ccc(CC(N)=O)cc1 +511435,CC(C)NCC(O)COc1ccc(CC(N)=O)cc1,267.17032,[M+H]+,20.0,test,CC(C)NCC(O)COc1ccc(CC(N)=O)cc1 +511436,CC(C)NCC(O)COc1ccc(CC(N)=O)cc1,267.17032,[M+H]+,20.0,test,CC(C)NCC(O)COc1ccc(CC(N)=O)cc1 +511437,CC(C)NCC(O)COc1ccc(CC(N)=O)cc1,267.17032,[M+H]+,60.0,test,CC(C)NCC(O)COc1ccc(CC(N)=O)cc1 +511438,CC(C)NCC(O)COc1ccc(CC(N)=O)cc1,267.17032,[M+H]+,30.0,test,CC(C)NCC(O)COc1ccc(CC(N)=O)cc1 +511439,CC(C)NCC(O)COc1ccc(CC(N)=O)cc1,267.17032,[M+H]+,20.0,test,CC(C)NCC(O)COc1ccc(CC(N)=O)cc1 +511440,CC(C)NCC(O)COc1ccc(CC(N)=O)cc1,267.17032,[M+H]+,60.0,test,CC(C)NCC(O)COc1ccc(CC(N)=O)cc1 +511441,CC(C)NCC(O)COc1ccc(CC(N)=O)cc1,267.17032,[M+H]+,30.0,test,CC(C)NCC(O)COc1ccc(CC(N)=O)cc1 +511442,CC(C)NCC(O)COc1ccc(CC(N)=O)cc1,267.17032,[M+H]+,20.0,test,CC(C)NCC(O)COc1ccc(CC(N)=O)cc1 +511443,COc1c(OC)c(OC)c(CN2CCNCC2)cc1,267.17032,[M+H]+,20.0,test,COc1ccc(CN2CCNCC2)c(OC)c1OC +511444,COc1c(OC)c(OC)c(CN2CCNCC2)cc1,267.17032,[M+H]+,20.0,test,COc1ccc(CN2CCNCC2)c(OC)c1OC +511445,COc1c(OC)c(OC)c(CN2CCNCC2)cc1,267.17032,[M+H]+,60.0,test,COc1ccc(CN2CCNCC2)c(OC)c1OC +511446,COc1c(OC)c(OC)c(CN2CCNCC2)cc1,267.17032,[M+H]+,15.0,test,COc1ccc(CN2CCNCC2)c(OC)c1OC +511447,COc1c(OC)c(OC)c(CN2CCNCC2)cc1,267.17032,[M+H]+,20.0,test,COc1ccc(CN2CCNCC2)c(OC)c1OC +511448,COc1c(OC)c(OC)c(CN2CCNCC2)cc1,267.17032,[M+H]+,60.0,test,COc1ccc(CN2CCNCC2)c(OC)c1OC +511449,COc1c(OC)c(OC)c(CN2CCNCC2)cc1,267.17032,[M+H]+,15.0,test,COc1ccc(CN2CCNCC2)c(OC)c1OC +511450,COc1c(OC)c(OC)c(CN2CCNCC2)cc1,267.17032,[M+H]+,20.0,test,COc1ccc(CN2CCNCC2)c(OC)c1OC +511451,COc1c(OC)c(OC)c(CN2CCNCC2)cc1,267.17032,[M+H]+,20.0,test,COc1ccc(CN2CCNCC2)c(OC)c1OC +511452,COc1c(OC)c(OC)c(CN2CCNCC2)cc1,267.17032,[M+H]+,20.0,test,COc1ccc(CN2CCNCC2)c(OC)c1OC +511453,COc1c(OC)c(OC)c(CN2CCNCC2)cc1,267.17032,[M+H]+,60.0,test,COc1ccc(CN2CCNCC2)c(OC)c1OC +511454,COc1c(OC)c(OC)c(CN2CCNCC2)cc1,267.17032,[M+H]+,15.0,test,COc1ccc(CN2CCNCC2)c(OC)c1OC +511455,COc1c(OC)c(OC)c(CN2CCNCC2)cc1,267.17032,[M+H]+,20.0,test,COc1ccc(CN2CCNCC2)c(OC)c1OC +511456,COc1c(OC)c(OC)c(CN2CCNCC2)cc1,267.17032,[M+H]+,60.0,test,COc1ccc(CN2CCNCC2)c(OC)c1OC +511457,COc1c(OC)c(OC)c(CN2CCNCC2)cc1,267.17032,[M+H]+,15.0,test,COc1ccc(CN2CCNCC2)c(OC)c1OC +511458,COc1c(OC)c(OC)c(CN2CCNCC2)cc1,267.17032,[M+H]+,20.0,test,COc1ccc(CN2CCNCC2)c(OC)c1OC +511459,COc1c(OC)c(OC)c(CN2CCNCC2)cc1,267.17032,[M+H]+,20.0,test,COc1ccc(CN2CCNCC2)c(OC)c1OC +511460,COc1c(OC)c(OC)c(CN2CCNCC2)cc1,267.17032,[M+H]+,20.0,test,COc1ccc(CN2CCNCC2)c(OC)c1OC +511461,COc1c(OC)c(OC)c(CN2CCNCC2)cc1,267.17032,[M+H]+,60.0,test,COc1ccc(CN2CCNCC2)c(OC)c1OC +511462,COc1c(OC)c(OC)c(CN2CCNCC2)cc1,267.17032,[M+H]+,15.0,test,COc1ccc(CN2CCNCC2)c(OC)c1OC +511463,COc1c(OC)c(OC)c(CN2CCNCC2)cc1,267.17032,[M+H]+,20.0,test,COc1ccc(CN2CCNCC2)c(OC)c1OC +511464,COc1c(OC)c(OC)c(CN2CCNCC2)cc1,267.17032,[M+H]+,60.0,test,COc1ccc(CN2CCNCC2)c(OC)c1OC +511465,COc1c(OC)c(OC)c(CN2CCNCC2)cc1,267.17032,[M+H]+,15.0,test,COc1ccc(CN2CCNCC2)c(OC)c1OC +511466,COc1c(OC)c(OC)c(CN2CCNCC2)cc1,267.17032,[M+H]+,20.0,test,COc1ccc(CN2CCNCC2)c(OC)c1OC +511467,CC(C)NCC(O)COc1ccc(CC(N)=O)cc1,267.17032,[M+H]+,20.0,test,CC(C)NCC(O)COc1ccc(CC(N)=O)cc1 +511468,CC(C)NCC(O)COc1ccc(CC(N)=O)cc1,267.17032,[M+H]+,20.0,test,CC(C)NCC(O)COc1ccc(CC(N)=O)cc1 +511469,CC(C)NCC(O)COc1ccc(CC(N)=O)cc1,267.17032,[M+H]+,30.0,test,CC(C)NCC(O)COc1ccc(CC(N)=O)cc1 +511470,CC(C)NCC(O)COc1ccc(CC(N)=O)cc1,267.17032,[M+H]+,60.0,test,CC(C)NCC(O)COc1ccc(CC(N)=O)cc1 +511471,CC(C)NCC(O)COc1ccc(CC(N)=O)cc1,267.17032,[M+H]+,15.0,test,CC(C)NCC(O)COc1ccc(CC(N)=O)cc1 +511472,CC(C)NCC(O)COc1ccc(CC(N)=O)cc1,267.17032,[M+H]+,20.0,test,CC(C)NCC(O)COc1ccc(CC(N)=O)cc1 +511473,CC(C)NCC(O)COc1ccc(CC(N)=O)cc1,267.17032,[M+H]+,60.0,test,CC(C)NCC(O)COc1ccc(CC(N)=O)cc1 +511474,CC(C)NCC(O)COc1ccc(CC(N)=O)cc1,267.17032,[M+H]+,20.0,test,CC(C)NCC(O)COc1ccc(CC(N)=O)cc1 +511475,CC(C)NC[C@@H](O)COc1ccc(CC(N)=O)cc1,267.17032,[M+H]+,20.0,test,CC(C)NC[C@@H](O)COc1ccc(CC(N)=O)cc1 +511476,CC(C)NC[C@@H](O)COc1ccc(CC(N)=O)cc1,267.17032,[M+H]+,20.0,test,CC(C)NC[C@@H](O)COc1ccc(CC(N)=O)cc1 +511477,CC(C)NC[C@@H](O)COc1ccc(CC(N)=O)cc1,267.17032,[M+H]+,60.0,test,CC(C)NC[C@@H](O)COc1ccc(CC(N)=O)cc1 +511478,CC(C)NC[C@@H](O)COc1ccc(CC(N)=O)cc1,267.17032,[M+H]+,30.0,test,CC(C)NC[C@@H](O)COc1ccc(CC(N)=O)cc1 +511479,CC(C)NC[C@@H](O)COc1ccc(CC(N)=O)cc1,267.17032,[M+H]+,20.0,test,CC(C)NC[C@@H](O)COc1ccc(CC(N)=O)cc1 +511480,CC(C)NC[C@@H](O)COc1ccc(CC(N)=O)cc1,267.17032,[M+H]+,60.0,test,CC(C)NC[C@@H](O)COc1ccc(CC(N)=O)cc1 +511481,CC(C)NC[C@@H](O)COc1ccc(CC(N)=O)cc1,267.17032,[M+H]+,30.0,test,CC(C)NC[C@@H](O)COc1ccc(CC(N)=O)cc1 +511482,CC(C)NC[C@@H](O)COc1ccc(CC(N)=O)cc1,267.17032,[M+H]+,20.0,test,CC(C)NC[C@@H](O)COc1ccc(CC(N)=O)cc1 +511483,CC(C)(C)OC(=O)N1C2CCC1CC1(CNC1=O)C2,301.13244,[M+Cl]-,20.0,test,CC(C)(C)OC(=O)N1C2CCC1CC1(CNC1=O)C2 +511484,CC(C)(C)OC(=O)N1C2CCC1CC1(CNC1=O)C2,301.13244,[M+Cl]-,20.0,test,CC(C)(C)OC(=O)N1C2CCC1CC1(CNC1=O)C2 +511485,CC(C)(C)OC(=O)N1C2CCC1CC1(CNC1=O)C2,301.13244,[M+Cl]-,15.0,test,CC(C)(C)OC(=O)N1C2CCC1CC1(CNC1=O)C2 +511486,CC(C)(C)OC(=O)N1C2CCC1CC1(CNC1=O)C2,301.13244,[M+Cl]-,20.0,test,CC(C)(C)OC(=O)N1C2CCC1CC1(CNC1=O)C2 +511487,COc1ccccc1[C@H](CN)NC(=O)OC(C)(C)C,267.17032,[M+H]+,15.0,test,COc1ccccc1[C@H](CN)NC(=O)OC(C)(C)C +511488,COc1ccccc1[C@H](CN)NC(=O)OC(C)(C)C,267.17032,[M+H]+,15.0,test,COc1ccccc1[C@H](CN)NC(=O)OC(C)(C)C +511489,COc1ccccc1[C@H](CN)NC(=O)OC(C)(C)C,267.17032,[M+H]+,20.0,test,COc1ccccc1[C@H](CN)NC(=O)OC(C)(C)C +511490,COc1ccccc1[C@H](CN)NC(=O)OC(C)(C)C,267.17032,[M+H]+,60.0,test,COc1ccccc1[C@H](CN)NC(=O)OC(C)(C)C +511491,COc1ccccc1[C@H](CN)NC(=O)OC(C)(C)C,267.17032,[M+H]+,15.0,test,COc1ccccc1[C@H](CN)NC(=O)OC(C)(C)C +511492,CSC1=NC2(CCCCC2)C2=C(CCCC2)N1,251.15765,[M+H]+,20.0,test,CSC1=NC2(CCCCC2)C2=C(CCCC2)N1 +511493,CSC1=NC2(CCCCC2)C2=C(CCCC2)N1,251.15765,[M+H]+,20.0,test,CSC1=NC2(CCCCC2)C2=C(CCCC2)N1 +511494,CSC1=NC2(CCCCC2)C2=C(CCCC2)N1,251.15765,[M+H]+,60.0,test,CSC1=NC2(CCCCC2)C2=C(CCCC2)N1 +511495,CSC1=NC2(CCCCC2)C2=C(CCCC2)N1,251.15765,[M+H]+,20.0,test,CSC1=NC2(CCCCC2)C2=C(CCCC2)N1 +511496,CSC1=NC2(CCCCC2)C2=C(CCCC2)N1,251.15765,[M+H]+,45.0,test,CSC1=NC2(CCCCC2)C2=C(CCCC2)N1 +511497,CSC1=NC2(CCCCC2)C2=C(CCCC2)N1,251.15765,[M+H]+,60.0,test,CSC1=NC2(CCCCC2)C2=C(CCCC2)N1 +511498,CSC1=NC2(CCCCC2)C2=C(CCCC2)N1,251.15765,[M+H]+,20.0,test,CSC1=NC2(CCCCC2)C2=C(CCCC2)N1 +511499,CSC1=NC2(CCCCC2)C2=C(CCCC2)N1,251.15765,[M+H]+,45.0,test,CSC1=NC2(CCCCC2)C2=C(CCCC2)N1 +511500,CCN(CC)CCNS(=O)(=O)c1c(C)c(C)cc2nsnc12,343.12569,[M+H]+,20.0,test,CCN(CC)CCNS(=O)(=O)c1c(C)c(C)cc2nsnc12 +511501,CCN(CC)CCNS(=O)(=O)c1c(C)c(C)cc2nsnc12,343.12569,[M+H]+,20.0,test,CCN(CC)CCNS(=O)(=O)c1c(C)c(C)cc2nsnc12 +511502,CCN(CC)CCNS(=O)(=O)c1c(C)c(C)cc2nsnc12,343.12569,[M+H]+,60.0,test,CCN(CC)CCNS(=O)(=O)c1c(C)c(C)cc2nsnc12 +511503,CCN(CC)CCNS(=O)(=O)c1c(C)c(C)cc2nsnc12,343.12569,[M+H]+,20.0,test,CCN(CC)CCNS(=O)(=O)c1c(C)c(C)cc2nsnc12 +511504,CCN(CC)CCNS(=O)(=O)c1c(C)c(C)cc2nsnc12,343.12569,[M+H]+,45.0,test,CCN(CC)CCNS(=O)(=O)c1c(C)c(C)cc2nsnc12 +511505,CCN(CC)CCNS(=O)(=O)c1c(C)c(C)cc2nsnc12,343.12569,[M+H]+,60.0,test,CCN(CC)CCNS(=O)(=O)c1c(C)c(C)cc2nsnc12 +511506,CCN(CC)CCNS(=O)(=O)c1c(C)c(C)cc2nsnc12,343.12569,[M+H]+,20.0,test,CCN(CC)CCNS(=O)(=O)c1c(C)c(C)cc2nsnc12 +511507,CCN(CC)CCNS(=O)(=O)c1c(C)c(C)cc2nsnc12,343.12569,[M+H]+,45.0,test,CCN(CC)CCNS(=O)(=O)c1c(C)c(C)cc2nsnc12 +511508,CC(C)Sc1nnc(CCCCc2nnc(SC(C)C)o2)o1,343.12569,[M+H]+,20.0,test,CC(C)Sc1nnc(CCCCc2nnc(SC(C)C)o2)o1 +511509,CC(C)Sc1nnc(CCCCc2nnc(SC(C)C)o2)o1,343.12569,[M+H]+,20.0,test,CC(C)Sc1nnc(CCCCc2nnc(SC(C)C)o2)o1 +511510,CC(C)Sc1nnc(CCCCc2nnc(SC(C)C)o2)o1,343.12569,[M+H]+,60.0,test,CC(C)Sc1nnc(CCCCc2nnc(SC(C)C)o2)o1 +511511,CC(C)Sc1nnc(CCCCc2nnc(SC(C)C)o2)o1,343.12569,[M+H]+,30.0,test,CC(C)Sc1nnc(CCCCc2nnc(SC(C)C)o2)o1 +511512,CC(C)Sc1nnc(CCCCc2nnc(SC(C)C)o2)o1,343.12569,[M+H]+,20.0,test,CC(C)Sc1nnc(CCCCc2nnc(SC(C)C)o2)o1 +511513,CC(C)Sc1nnc(CCCCc2nnc(SC(C)C)o2)o1,343.12569,[M+H]+,60.0,test,CC(C)Sc1nnc(CCCCc2nnc(SC(C)C)o2)o1 +511514,CC(C)Sc1nnc(CCCCc2nnc(SC(C)C)o2)o1,343.12569,[M+H]+,30.0,test,CC(C)Sc1nnc(CCCCc2nnc(SC(C)C)o2)o1 +511515,CC(C)Sc1nnc(CCCCc2nnc(SC(C)C)o2)o1,343.12569,[M+H]+,20.0,test,CC(C)Sc1nnc(CCCCc2nnc(SC(C)C)o2)o1 +511516,CC(C)Sc1nnc(CCCCc2nnc(SC(C)C)o2)o1,325.11513,[M+H-H2O]+,20.0,test,CC(C)Sc1nnc(CCCCc2nnc(SC(C)C)o2)o1 +511517,CC(C)Sc1nnc(CCCCc2nnc(SC(C)C)o2)o1,325.11513,[M+H-H2O]+,20.0,test,CC(C)Sc1nnc(CCCCc2nnc(SC(C)C)o2)o1 +511518,CC(C)Sc1nnc(CCCCc2nnc(SC(C)C)o2)o1,325.11513,[M+H-H2O]+,60.0,test,CC(C)Sc1nnc(CCCCc2nnc(SC(C)C)o2)o1 +511519,CC(C)Sc1nnc(CCCCc2nnc(SC(C)C)o2)o1,325.11513,[M+H-H2O]+,20.0,test,CC(C)Sc1nnc(CCCCc2nnc(SC(C)C)o2)o1 +511520,CC(C)Sc1nnc(CCCCc2nnc(SC(C)C)o2)o1,325.11513,[M+H-H2O]+,60.0,test,CC(C)Sc1nnc(CCCCc2nnc(SC(C)C)o2)o1 +511521,CC(C)Sc1nnc(CCCCc2nnc(SC(C)C)o2)o1,325.11513,[M+H-H2O]+,20.0,test,CC(C)Sc1nnc(CCCCc2nnc(SC(C)C)o2)o1 +511522,CC(C)Sc1nnc(CCCCc2nnc(SC(C)C)o2)o1,343.12569,[M+H]+,20.0,test,CC(C)Sc1nnc(CCCCc2nnc(SC(C)C)o2)o1 +511523,CC(C)Sc1nnc(CCCCc2nnc(SC(C)C)o2)o1,343.12569,[M+H]+,20.0,test,CC(C)Sc1nnc(CCCCc2nnc(SC(C)C)o2)o1 +511524,CC(C)Sc1nnc(CCCCc2nnc(SC(C)C)o2)o1,343.12569,[M+H]+,60.0,test,CC(C)Sc1nnc(CCCCc2nnc(SC(C)C)o2)o1 +511525,CC(C)Sc1nnc(CCCCc2nnc(SC(C)C)o2)o1,343.12569,[M+H]+,30.0,test,CC(C)Sc1nnc(CCCCc2nnc(SC(C)C)o2)o1 +511526,CC(C)Sc1nnc(CCCCc2nnc(SC(C)C)o2)o1,343.12569,[M+H]+,20.0,test,CC(C)Sc1nnc(CCCCc2nnc(SC(C)C)o2)o1 +511527,CC(C)Sc1nnc(CCCCc2nnc(SC(C)C)o2)o1,343.12569,[M+H]+,30.0,test,CC(C)Sc1nnc(CCCCc2nnc(SC(C)C)o2)o1 +511528,CC(C)Sc1nnc(CCCCc2nnc(SC(C)C)o2)o1,343.12569,[M+H]+,60.0,test,CC(C)Sc1nnc(CCCCc2nnc(SC(C)C)o2)o1 +511529,CC(C)Sc1nnc(CCCCc2nnc(SC(C)C)o2)o1,343.12569,[M+H]+,20.0,test,CC(C)Sc1nnc(CCCCc2nnc(SC(C)C)o2)o1 +511530,CCN(CC)CCNS(=O)(=O)c1c(C)c(C)cc2nsnc12,343.12569,[M+H]+,20.0,test,CCN(CC)CCNS(=O)(=O)c1c(C)c(C)cc2nsnc12 +511531,CCN(CC)CCNS(=O)(=O)c1c(C)c(C)cc2nsnc12,343.12569,[M+H]+,20.0,test,CCN(CC)CCNS(=O)(=O)c1c(C)c(C)cc2nsnc12 +511532,CCN(CC)CCNS(=O)(=O)c1c(C)c(C)cc2nsnc12,343.12569,[M+H]+,45.0,test,CCN(CC)CCNS(=O)(=O)c1c(C)c(C)cc2nsnc12 +511533,CCN(CC)CCNS(=O)(=O)c1c(C)c(C)cc2nsnc12,343.12569,[M+H]+,60.0,test,CCN(CC)CCNS(=O)(=O)c1c(C)c(C)cc2nsnc12 +511534,CCN(CC)CCNS(=O)(=O)c1c(C)c(C)cc2nsnc12,343.12569,[M+H]+,20.0,test,CCN(CC)CCNS(=O)(=O)c1c(C)c(C)cc2nsnc12 +511535,CCN(CC)CCNS(=O)(=O)c1c(C)c(C)cc2nsnc12,343.12569,[M+H]+,45.0,test,CCN(CC)CCNS(=O)(=O)c1c(C)c(C)cc2nsnc12 +511536,CCN(CC)CCNS(=O)(=O)c1c(C)c(C)cc2nsnc12,343.12569,[M+H]+,60.0,test,CCN(CC)CCNS(=O)(=O)c1c(C)c(C)cc2nsnc12 +511537,CCN(CC)CCNS(=O)(=O)c1c(C)c(C)cc2nsnc12,343.12569,[M+H]+,20.0,test,CCN(CC)CCNS(=O)(=O)c1c(C)c(C)cc2nsnc12 +511538,C[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)O,389.1314,[M-H]-,20.0,test,C[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)O +511539,C[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)O,389.1314,[M-H]-,20.0,test,C[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)O +511540,C[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)O,389.1314,[M-H]-,60.0,test,C[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)O +511541,C[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)O,389.1314,[M-H]-,15.0,test,C[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)O +511542,C[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)O,389.1314,[M-H]-,20.0,test,C[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)O +511543,C[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)O,391.14595,[M+H]+,20.0,test,C[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)O +511544,C[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)O,391.14595,[M+H]+,20.0,test,C[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)O +511545,C[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)O,391.14595,[M+H]+,60.0,test,C[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)O +511546,C[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)O,391.14595,[M+H]+,15.0,test,C[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)O +511547,C[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)O,391.14595,[M+H]+,20.0,test,C[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)O +511548,C=C1C(=O)OC(CCCCCCCC)C1C(=O)O,253.14453,[M-H]-,20.0,test,C=C1C(=O)OC(CCCCCCCC)C1C(=O)O +511549,C=C1C(=O)OC(CCCCCCCC)C1C(=O)O,253.14453,[M-H]-,20.0,test,C=C1C(=O)OC(CCCCCCCC)C1C(=O)O +511550,C=C1C(=O)OC(CCCCCCCC)C1C(=O)O,253.14453,[M-H]-,15.0,test,C=C1C(=O)OC(CCCCCCCC)C1C(=O)O +511551,C=C1C(=O)OC(CCCCCCCC)C1C(=O)O,253.14453,[M-H]-,20.0,test,C=C1C(=O)OC(CCCCCCCC)C1C(=O)O +511552,C=C1C(=O)O[C@H](CCCCCCCC)[C@H]1C(=O)O,253.14453,[M-H]-,20.0,test,C=C1C(=O)O[C@H](CCCCCCCC)[C@H]1C(=O)O +511553,C=C1C(=O)O[C@H](CCCCCCCC)[C@H]1C(=O)O,253.14453,[M-H]-,20.0,test,C=C1C(=O)O[C@H](CCCCCCCC)[C@H]1C(=O)O +511554,C=C1C(=O)O[C@H](CCCCCCCC)[C@H]1C(=O)O,253.14453,[M-H]-,15.0,test,C=C1C(=O)O[C@H](CCCCCCCC)[C@H]1C(=O)O +511555,C=C1C(=O)O[C@H](CCCCCCCC)[C@H]1C(=O)O,253.14453,[M-H]-,20.0,test,C=C1C(=O)O[C@H](CCCCCCCC)[C@H]1C(=O)O +511556,CC(C)[C@H]1CCC(CO)=C[C@@H]1/C=C(\CO)C(=O)O,253.14453,[M-H]-,20.0,test,CC(C)[C@H]1CCC(CO)=C[C@@H]1/C=C(\CO)C(=O)O +511557,CC(C)[C@H]1CCC(CO)=C[C@@H]1/C=C(\CO)C(=O)O,253.14453,[M-H]-,20.0,test,CC(C)[C@H]1CCC(CO)=C[C@@H]1/C=C(\CO)C(=O)O +511558,CC(C)[C@H]1CCC(CO)=C[C@@H]1/C=C(\CO)C(=O)O,253.14453,[M-H]-,60.0,test,CC(C)[C@H]1CCC(CO)=C[C@@H]1/C=C(\CO)C(=O)O +511559,CC(C)[C@H]1CCC(CO)=C[C@@H]1/C=C(\CO)C(=O)O,253.14453,[M-H]-,30.0,test,CC(C)[C@H]1CCC(CO)=C[C@@H]1/C=C(\CO)C(=O)O +511560,CC(C)[C@H]1CCC(CO)=C[C@@H]1/C=C(\CO)C(=O)O,253.14453,[M-H]-,20.0,test,CC(C)[C@H]1CCC(CO)=C[C@@H]1/C=C(\CO)C(=O)O +511561,CN1CCN(CCNC(=O)c2cc(Cl)c[nH]2)CC1(C)C,297.14876,[M-H]-,20.0,test,CN1CCN(CCNC(=O)c2cc(Cl)c[nH]2)CC1(C)C +511562,CN1CCN(CCNC(=O)c2cc(Cl)c[nH]2)CC1(C)C,297.14876,[M-H]-,20.0,test,CN1CCN(CCNC(=O)c2cc(Cl)c[nH]2)CC1(C)C +511563,CN1CCN(CCNC(=O)c2cc(Cl)c[nH]2)CC1(C)C,297.14876,[M-H]-,60.0,test,CN1CCN(CCNC(=O)c2cc(Cl)c[nH]2)CC1(C)C +511564,CN1CCN(CCNC(=O)c2cc(Cl)c[nH]2)CC1(C)C,297.14876,[M-H]-,20.0,test,CN1CCN(CCNC(=O)c2cc(Cl)c[nH]2)CC1(C)C +511565,CN1CCN(CCNC(=O)c2cc(Cl)c[nH]2)CC1(C)C,297.14876,[M-H]-,45.0,test,CN1CCN(CCNC(=O)c2cc(Cl)c[nH]2)CC1(C)C +511566,CN1CCN(CCNC(=O)c2cc(Cl)c[nH]2)CC1(C)C,299.16332,[M+H]+,20.0,test,CN1CCN(CCNC(=O)c2cc(Cl)c[nH]2)CC1(C)C +511567,CN1CCN(CCNC(=O)c2cc(Cl)c[nH]2)CC1(C)C,299.16332,[M+H]+,20.0,test,CN1CCN(CCNC(=O)c2cc(Cl)c[nH]2)CC1(C)C +511568,CN1CCN(CCNC(=O)c2cc(Cl)c[nH]2)CC1(C)C,299.16332,[M+H]+,60.0,test,CN1CCN(CCNC(=O)c2cc(Cl)c[nH]2)CC1(C)C +511569,CN1CCN(CCNC(=O)c2cc(Cl)c[nH]2)CC1(C)C,299.16332,[M+H]+,30.0,test,CN1CCN(CCNC(=O)c2cc(Cl)c[nH]2)CC1(C)C +511570,CN1CCN(CCNC(=O)c2cc(Cl)c[nH]2)CC1(C)C,299.16332,[M+H]+,20.0,test,CN1CCN(CCNC(=O)c2cc(Cl)c[nH]2)CC1(C)C +511571,CCCCCCNC(N)=NCc1ccccc1,234.19647,[M+H]+,20.0,test,CCCCCCNC(N)=NCc1ccccc1 +511572,CCCCCCNC(N)=NCc1ccccc1,234.19647,[M+H]+,20.0,test,CCCCCCNC(N)=NCc1ccccc1 +511573,CCCCCCNC(N)=NCc1ccccc1,234.19647,[M+H]+,60.0,test,CCCCCCNC(N)=NCc1ccccc1 +511574,CCCCCCNC(N)=NCc1ccccc1,234.19647,[M+H]+,20.0,test,CCCCCCNC(N)=NCc1ccccc1 +511575,CCCCCCNC(N)=NCc1ccccc1,234.19647,[M+H]+,45.0,test,CCCCCCNC(N)=NCc1ccccc1 +511576,Cc1nc(C)c(CN2CCCC(NS(=O)(=O)C3CC3)C2)s1,330.13045,[M+H]+,20.0,test,Cc1nc(C)c(CN2CCCC(NS(=O)(=O)C3CC3)C2)s1 +511577,Cc1nc(C)c(CN2CCCC(NS(=O)(=O)C3CC3)C2)s1,330.13045,[M+H]+,20.0,test,Cc1nc(C)c(CN2CCCC(NS(=O)(=O)C3CC3)C2)s1 +511578,Cc1nc(C)c(CN2CCCC(NS(=O)(=O)C3CC3)C2)s1,330.13045,[M+H]+,60.0,test,Cc1nc(C)c(CN2CCCC(NS(=O)(=O)C3CC3)C2)s1 +511579,Cc1nc(C)c(CN2CCCC(NS(=O)(=O)C3CC3)C2)s1,330.13045,[M+H]+,15.0,test,Cc1nc(C)c(CN2CCCC(NS(=O)(=O)C3CC3)C2)s1 +511580,Cc1nc(C)c(CN2CCCC(NS(=O)(=O)C3CC3)C2)s1,330.13045,[M+H]+,20.0,test,Cc1nc(C)c(CN2CCCC(NS(=O)(=O)C3CC3)C2)s1 +511581,Cn1c(N2CC[C@@H](NS(=O)(=O)N3CCCC3)C2)cc(=O)n(C)c1=O,356.1398,[M-H]-,20.0,test,Cn1c(N2CC[C@@H](NS(=O)(=O)N3CCCC3)C2)cc(=O)n(C)c1=O +511582,Cn1c(N2CC[C@@H](NS(=O)(=O)N3CCCC3)C2)cc(=O)n(C)c1=O,356.1398,[M-H]-,20.0,test,Cn1c(N2CC[C@@H](NS(=O)(=O)N3CCCC3)C2)cc(=O)n(C)c1=O +511583,Cn1c(N2CC[C@@H](NS(=O)(=O)N3CCCC3)C2)cc(=O)n(C)c1=O,356.1398,[M-H]-,60.0,test,Cn1c(N2CC[C@@H](NS(=O)(=O)N3CCCC3)C2)cc(=O)n(C)c1=O +511584,Cn1c(N2CC[C@@H](NS(=O)(=O)N3CCCC3)C2)cc(=O)n(C)c1=O,356.1398,[M-H]-,30.0,test,Cn1c(N2CC[C@@H](NS(=O)(=O)N3CCCC3)C2)cc(=O)n(C)c1=O +511585,Cn1c(N2CC[C@@H](NS(=O)(=O)N3CCCC3)C2)cc(=O)n(C)c1=O,356.1398,[M-H]-,20.0,test,Cn1c(N2CC[C@@H](NS(=O)(=O)N3CCCC3)C2)cc(=O)n(C)c1=O +511586,Cn1c(N2CC[C@@H](NS(=O)(=O)N3CCCC3)C2)cc(=O)n(C)c1=O,356.1398,[M-H]-,60.0,test,Cn1c(N2CC[C@@H](NS(=O)(=O)N3CCCC3)C2)cc(=O)n(C)c1=O +511587,Cn1c(N2CC[C@@H](NS(=O)(=O)N3CCCC3)C2)cc(=O)n(C)c1=O,356.1398,[M-H]-,30.0,test,Cn1c(N2CC[C@@H](NS(=O)(=O)N3CCCC3)C2)cc(=O)n(C)c1=O +511588,Cn1c(N2CC[C@@H](NS(=O)(=O)N3CCCC3)C2)cc(=O)n(C)c1=O,356.1398,[M-H]-,20.0,test,Cn1c(N2CC[C@@H](NS(=O)(=O)N3CCCC3)C2)cc(=O)n(C)c1=O +511589,Cn1c(N2CC[C@@H](NS(=O)(=O)N3CCCC3)C2)cc(=O)n(C)c1=O,392.11648,[M+Cl]-,20.0,test,Cn1c(N2CC[C@@H](NS(=O)(=O)N3CCCC3)C2)cc(=O)n(C)c1=O +511590,Cn1c(N2CC[C@@H](NS(=O)(=O)N3CCCC3)C2)cc(=O)n(C)c1=O,392.11648,[M+Cl]-,20.0,test,Cn1c(N2CC[C@@H](NS(=O)(=O)N3CCCC3)C2)cc(=O)n(C)c1=O +511591,Cn1c(N2CC[C@@H](NS(=O)(=O)N3CCCC3)C2)cc(=O)n(C)c1=O,392.11648,[M+Cl]-,60.0,test,Cn1c(N2CC[C@@H](NS(=O)(=O)N3CCCC3)C2)cc(=O)n(C)c1=O +511592,Cn1c(N2CC[C@@H](NS(=O)(=O)N3CCCC3)C2)cc(=O)n(C)c1=O,392.11648,[M+Cl]-,15.0,test,Cn1c(N2CC[C@@H](NS(=O)(=O)N3CCCC3)C2)cc(=O)n(C)c1=O +511593,Cn1c(N2CC[C@@H](NS(=O)(=O)N3CCCC3)C2)cc(=O)n(C)c1=O,392.11648,[M+Cl]-,20.0,test,Cn1c(N2CC[C@@H](NS(=O)(=O)N3CCCC3)C2)cc(=O)n(C)c1=O +511594,Cn1c(N2CC[C@@H](NS(=O)(=O)N3CCCC3)C2)cc(=O)n(C)c1=O,402.14528,[M+FA]-,20.0,test,Cn1c(N2CC[C@@H](NS(=O)(=O)N3CCCC3)C2)cc(=O)n(C)c1=O +511595,Cn1c(N2CC[C@@H](NS(=O)(=O)N3CCCC3)C2)cc(=O)n(C)c1=O,402.14528,[M+FA]-,20.0,test,Cn1c(N2CC[C@@H](NS(=O)(=O)N3CCCC3)C2)cc(=O)n(C)c1=O +511596,Cn1c(N2CC[C@@H](NS(=O)(=O)N3CCCC3)C2)cc(=O)n(C)c1=O,402.14528,[M+FA]-,60.0,test,Cn1c(N2CC[C@@H](NS(=O)(=O)N3CCCC3)C2)cc(=O)n(C)c1=O +511597,Cn1c(N2CC[C@@H](NS(=O)(=O)N3CCCC3)C2)cc(=O)n(C)c1=O,402.14528,[M+FA]-,30.0,test,Cn1c(N2CC[C@@H](NS(=O)(=O)N3CCCC3)C2)cc(=O)n(C)c1=O +511598,Cn1c(N2CC[C@@H](NS(=O)(=O)N3CCCC3)C2)cc(=O)n(C)c1=O,358.15435,[M+H]+,20.0,test,Cn1c(N2CC[C@@H](NS(=O)(=O)N3CCCC3)C2)cc(=O)n(C)c1=O +511599,Cn1c(N2CC[C@@H](NS(=O)(=O)N3CCCC3)C2)cc(=O)n(C)c1=O,358.15435,[M+H]+,20.0,test,Cn1c(N2CC[C@@H](NS(=O)(=O)N3CCCC3)C2)cc(=O)n(C)c1=O +511600,Cn1c(N2CC[C@@H](NS(=O)(=O)N3CCCC3)C2)cc(=O)n(C)c1=O,358.15435,[M+H]+,60.0,test,Cn1c(N2CC[C@@H](NS(=O)(=O)N3CCCC3)C2)cc(=O)n(C)c1=O +511601,Cn1c(N2CC[C@@H](NS(=O)(=O)N3CCCC3)C2)cc(=O)n(C)c1=O,358.15435,[M+H]+,30.0,test,Cn1c(N2CC[C@@H](NS(=O)(=O)N3CCCC3)C2)cc(=O)n(C)c1=O +511602,Cn1c(N2CC[C@@H](NS(=O)(=O)N3CCCC3)C2)cc(=O)n(C)c1=O,358.15435,[M+H]+,20.0,test,Cn1c(N2CC[C@@H](NS(=O)(=O)N3CCCC3)C2)cc(=O)n(C)c1=O +511603,CCC(C(=O)O)N(C)C(=O)CC1CC2CCC1C2,252.16052,[M-H]-,20.0,test,CCC(C(=O)O)N(C)C(=O)CC1CC2CCC1C2 +511604,CCC(C(=O)O)N(C)C(=O)CC1CC2CCC1C2,252.16052,[M-H]-,20.0,test,CCC(C(=O)O)N(C)C(=O)CC1CC2CCC1C2 +511605,CCC(C(=O)O)N(C)C(=O)CC1CC2CCC1C2,252.16052,[M-H]-,60.0,test,CCC(C(=O)O)N(C)C(=O)CC1CC2CCC1C2 +511606,CCC(C(=O)O)N(C)C(=O)CC1CC2CCC1C2,252.16052,[M-H]-,30.0,test,CCC(C(=O)O)N(C)C(=O)CC1CC2CCC1C2 +511607,CCC(C(=O)O)N(C)C(=O)CC1CC2CCC1C2,252.16052,[M-H]-,20.0,test,CCC(C(=O)O)N(C)C(=O)CC1CC2CCC1C2 +511608,CCC(C(=O)O)N(C)C(=O)CC1CC2CCC1C2,254.17507,[M+H]+,20.0,test,CCC(C(=O)O)N(C)C(=O)CC1CC2CCC1C2 +511609,CCC(C(=O)O)N(C)C(=O)CC1CC2CCC1C2,254.17507,[M+H]+,20.0,test,CCC(C(=O)O)N(C)C(=O)CC1CC2CCC1C2 +511610,CCC(C(=O)O)N(C)C(=O)CC1CC2CCC1C2,254.17507,[M+H]+,60.0,test,CCC(C(=O)O)N(C)C(=O)CC1CC2CCC1C2 +511611,CCC(C(=O)O)N(C)C(=O)CC1CC2CCC1C2,254.17507,[M+H]+,15.0,test,CCC(C(=O)O)N(C)C(=O)CC1CC2CCC1C2 +511612,CCC(C(=O)O)N(C)C(=O)CC1CC2CCC1C2,254.17507,[M+H]+,20.0,test,CCC(C(=O)O)N(C)C(=O)CC1CC2CCC1C2 +511613,CC1CC(C)N(C(=O)C2CCC(C(=O)O)CC2)C1,254.17507,[M+H]+,20.0,test,CC1CC(C)N(C(=O)C2CCC(C(=O)O)CC2)C1 +511614,CC1CC(C)N(C(=O)C2CCC(C(=O)O)CC2)C1,254.17507,[M+H]+,20.0,test,CC1CC(C)N(C(=O)C2CCC(C(=O)O)CC2)C1 +511615,CC1CC(C)N(C(=O)C2CCC(C(=O)O)CC2)C1,254.17507,[M+H]+,60.0,test,CC1CC(C)N(C(=O)C2CCC(C(=O)O)CC2)C1 +511616,CC1CC(C)N(C(=O)C2CCC(C(=O)O)CC2)C1,254.17507,[M+H]+,20.0,test,CC1CC(C)N(C(=O)C2CCC(C(=O)O)CC2)C1 +511617,CC1CC(C)N(C(=O)C2CCC(C(=O)O)CC2)C1,254.17507,[M+H]+,45.0,test,CC1CC(C)N(C(=O)C2CCC(C(=O)O)CC2)C1 +511618,CC1CC(C)N(C(=O)C2CCC(C(=O)O)CC2)C1,254.17507,[M+H]+,60.0,test,CC1CC(C)N(C(=O)C2CCC(C(=O)O)CC2)C1 +511619,CC1CC(C)N(C(=O)C2CCC(C(=O)O)CC2)C1,254.17507,[M+H]+,20.0,test,CC1CC(C)N(C(=O)C2CCC(C(=O)O)CC2)C1 +511620,CC1CC(C)N(C(=O)C2CCC(C(=O)O)CC2)C1,254.17507,[M+H]+,45.0,test,CC1CC(C)N(C(=O)C2CCC(C(=O)O)CC2)C1 +511621,O=C(O)C1CCC(NC(=O)C2CCCCCC2)C1,252.16052,[M-H]-,20.0,test,O=C(O)C1CCC(NC(=O)C2CCCCCC2)C1 +511622,O=C(O)C1CCC(NC(=O)C2CCCCCC2)C1,252.16052,[M-H]-,20.0,test,O=C(O)C1CCC(NC(=O)C2CCCCCC2)C1 +511623,O=C(O)C1CCC(NC(=O)C2CCCCCC2)C1,252.16052,[M-H]-,60.0,test,O=C(O)C1CCC(NC(=O)C2CCCCCC2)C1 +511624,O=C(O)C1CCC(NC(=O)C2CCCCCC2)C1,252.16052,[M-H]-,20.0,test,O=C(O)C1CCC(NC(=O)C2CCCCCC2)C1 +511625,O=C(O)C1CCC(NC(=O)C2CCCCCC2)C1,252.16052,[M-H]-,45.0,test,O=C(O)C1CCC(NC(=O)C2CCCCCC2)C1 +511626,O=C(O)C1CCC(NC(=O)C2CCCCCC2)C1,252.16052,[M-H]-,60.0,test,O=C(O)C1CCC(NC(=O)C2CCCCCC2)C1 +511627,O=C(O)C1CCC(NC(=O)C2CCCCCC2)C1,252.16052,[M-H]-,20.0,test,O=C(O)C1CCC(NC(=O)C2CCCCCC2)C1 +511628,O=C(O)C1CCC(NC(=O)C2CCCCCC2)C1,252.16052,[M-H]-,45.0,test,O=C(O)C1CCC(NC(=O)C2CCCCCC2)C1 +511629,O=C(O)C1CCC(NC(=O)C2CCCCCC2)C1,288.13719,[M+Cl]-,20.0,test,O=C(O)C1CCC(NC(=O)C2CCCCCC2)C1 +511630,O=C(O)C1CCC(NC(=O)C2CCCCCC2)C1,288.13719,[M+Cl]-,20.0,test,O=C(O)C1CCC(NC(=O)C2CCCCCC2)C1 +511631,O=C(O)C1CCC(NC(=O)C2CCCCCC2)C1,288.13719,[M+Cl]-,60.0,test,O=C(O)C1CCC(NC(=O)C2CCCCCC2)C1 +511632,O=C(O)C1CCC(NC(=O)C2CCCCCC2)C1,288.13719,[M+Cl]-,15.0,test,O=C(O)C1CCC(NC(=O)C2CCCCCC2)C1 +511633,O=C(O)C1CCC(NC(=O)C2CCCCCC2)C1,288.13719,[M+Cl]-,20.0,test,O=C(O)C1CCC(NC(=O)C2CCCCCC2)C1 +511634,CC1(C)C(C(=O)N2CCC(C(=O)O)CC2)C1(C)C,252.16052,[M-H]-,20.0,test,CC1(C)C(C(=O)N2CCC(C(=O)O)CC2)C1(C)C +511635,CC1(C)C(C(=O)N2CCC(C(=O)O)CC2)C1(C)C,252.16052,[M-H]-,20.0,test,CC1(C)C(C(=O)N2CCC(C(=O)O)CC2)C1(C)C +511636,CC1(C)C(C(=O)N2CCC(C(=O)O)CC2)C1(C)C,252.16052,[M-H]-,60.0,test,CC1(C)C(C(=O)N2CCC(C(=O)O)CC2)C1(C)C +511637,CC1(C)C(C(=O)N2CCC(C(=O)O)CC2)C1(C)C,252.16052,[M-H]-,20.0,test,CC1(C)C(C(=O)N2CCC(C(=O)O)CC2)C1(C)C +511638,CC1(C)C(C(=O)N2CCC(C(=O)O)CC2)C1(C)C,252.16052,[M-H]-,45.0,test,CC1(C)C(C(=O)N2CCC(C(=O)O)CC2)C1(C)C +511639,CC1(C)C(C(=O)N2CCC(C(=O)O)CC2)C1(C)C,252.16052,[M-H]-,60.0,test,CC1(C)C(C(=O)N2CCC(C(=O)O)CC2)C1(C)C +511640,CC1(C)C(C(=O)N2CCC(C(=O)O)CC2)C1(C)C,252.16052,[M-H]-,20.0,test,CC1(C)C(C(=O)N2CCC(C(=O)O)CC2)C1(C)C +511641,CC1(C)C(C(=O)N2CCC(C(=O)O)CC2)C1(C)C,252.16052,[M-H]-,45.0,test,CC1(C)C(C(=O)N2CCC(C(=O)O)CC2)C1(C)C +511642,O=C(O)C1CCC(NC(=O)C2CCCCCC2)C1,254.17507,[M+H]+,20.0,test,O=C(O)C1CCC(NC(=O)C2CCCCCC2)C1 +511643,O=C(O)C1CCC(NC(=O)C2CCCCCC2)C1,254.17507,[M+H]+,20.0,test,O=C(O)C1CCC(NC(=O)C2CCCCCC2)C1 +511644,O=C(O)C1CCC(NC(=O)C2CCCCCC2)C1,254.17507,[M+H]+,60.0,test,O=C(O)C1CCC(NC(=O)C2CCCCCC2)C1 +511645,O=C(O)C1CCC(NC(=O)C2CCCCCC2)C1,254.17507,[M+H]+,30.0,test,O=C(O)C1CCC(NC(=O)C2CCCCCC2)C1 +511646,O=C(O)C1CCC(NC(=O)C2CCCCCC2)C1,254.17507,[M+H]+,20.0,test,O=C(O)C1CCC(NC(=O)C2CCCCCC2)C1 +511647,O=C(O)C1CCC(NC(=O)C2CCCCCC2)C1,254.17507,[M+H]+,60.0,test,O=C(O)C1CCC(NC(=O)C2CCCCCC2)C1 +511648,O=C(O)C1CCC(NC(=O)C2CCCCCC2)C1,254.17507,[M+H]+,30.0,test,O=C(O)C1CCC(NC(=O)C2CCCCCC2)C1 +511649,O=C(O)C1CCC(NC(=O)C2CCCCCC2)C1,254.17507,[M+H]+,20.0,test,O=C(O)C1CCC(NC(=O)C2CCCCCC2)C1 +511650,O=C(O)C1CCC(NC(=O)C2CCCCCC2)C1,276.15701,[M+Na]+,20.0,test,O=C(O)C1CCC(NC(=O)C2CCCCCC2)C1 +511651,O=C(O)C1CCC(NC(=O)C2CCCCCC2)C1,276.15701,[M+Na]+,30.0,test,O=C(O)C1CCC(NC(=O)C2CCCCCC2)C1 +511652,O=C(O)C1CCC(NC(=O)C2CCCCCC2)C1,276.15701,[M+Na]+,20.0,test,O=C(O)C1CCC(NC(=O)C2CCCCCC2)C1 +511653,CC1(C)C(C(=O)N2CCC(C(=O)O)CC2)C1(C)C,254.17507,[M+H]+,20.0,test,CC1(C)C(C(=O)N2CCC(C(=O)O)CC2)C1(C)C +511654,CC1(C)C(C(=O)N2CCC(C(=O)O)CC2)C1(C)C,254.17507,[M+H]+,20.0,test,CC1(C)C(C(=O)N2CCC(C(=O)O)CC2)C1(C)C +511655,CC1(C)C(C(=O)N2CCC(C(=O)O)CC2)C1(C)C,254.17507,[M+H]+,60.0,test,CC1(C)C(C(=O)N2CCC(C(=O)O)CC2)C1(C)C +511656,CC1(C)C(C(=O)N2CCC(C(=O)O)CC2)C1(C)C,254.17507,[M+H]+,30.0,test,CC1(C)C(C(=O)N2CCC(C(=O)O)CC2)C1(C)C +511657,CC1(C)C(C(=O)N2CCC(C(=O)O)CC2)C1(C)C,254.17507,[M+H]+,20.0,test,CC1(C)C(C(=O)N2CCC(C(=O)O)CC2)C1(C)C +511658,CC1(C)C(C(=O)N2CCC(C(=O)O)CC2)C1(C)C,254.17507,[M+H]+,60.0,test,CC1(C)C(C(=O)N2CCC(C(=O)O)CC2)C1(C)C +511659,CC1(C)C(C(=O)N2CCC(C(=O)O)CC2)C1(C)C,254.17507,[M+H]+,30.0,test,CC1(C)C(C(=O)N2CCC(C(=O)O)CC2)C1(C)C +511660,CC1(C)C(C(=O)N2CCC(C(=O)O)CC2)C1(C)C,254.17507,[M+H]+,20.0,test,CC1(C)C(C(=O)N2CCC(C(=O)O)CC2)C1(C)C +511661,NCCCC[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CN)C(=O)O,339.17863,[M-H]-,20.0,test,NCCCC[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CN)C(=O)O +511662,NCCCC[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CN)C(=O)O,339.17863,[M-H]-,20.0,test,NCCCC[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CN)C(=O)O +511663,NCCCC[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CN)C(=O)O,339.17863,[M-H]-,60.0,test,NCCCC[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CN)C(=O)O +511664,NCCCC[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CN)C(=O)O,339.17863,[M-H]-,30.0,test,NCCCC[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CN)C(=O)O +511665,NCCCC[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CN)C(=O)O,339.17863,[M-H]-,20.0,test,NCCCC[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CN)C(=O)O +511666,CCn1nc(C)c(NC(=O)N2CCCN(S(C)(=O)=O)CC2)c1C,342.16053,[M-H]-,20.0,test,CCn1nc(C)c(NC(=O)N2CCCN(S(C)(=O)=O)CC2)c1C +511667,CCn1nc(C)c(NC(=O)N2CCCN(S(C)(=O)=O)CC2)c1C,342.16053,[M-H]-,20.0,test,CCn1nc(C)c(NC(=O)N2CCCN(S(C)(=O)=O)CC2)c1C +511668,CCn1nc(C)c(NC(=O)N2CCCN(S(C)(=O)=O)CC2)c1C,342.16053,[M-H]-,60.0,test,CCn1nc(C)c(NC(=O)N2CCCN(S(C)(=O)=O)CC2)c1C +511669,CCn1nc(C)c(NC(=O)N2CCCN(S(C)(=O)=O)CC2)c1C,342.16053,[M-H]-,15.0,test,CCn1nc(C)c(NC(=O)N2CCCN(S(C)(=O)=O)CC2)c1C +511670,CCn1nc(C)c(NC(=O)N2CCCN(S(C)(=O)=O)CC2)c1C,342.16053,[M-H]-,20.0,test,CCn1nc(C)c(NC(=O)N2CCCN(S(C)(=O)=O)CC2)c1C +511671,CCn1nc(C)c(NC(=O)N2CCCN(S(C)(=O)=O)CC2)c1C,388.16601,[M+FA]-,20.0,test,CCn1nc(C)c(NC(=O)N2CCCN(S(C)(=O)=O)CC2)c1C +511672,CCn1nc(C)c(NC(=O)N2CCCN(S(C)(=O)=O)CC2)c1C,388.16601,[M+FA]-,20.0,test,CCn1nc(C)c(NC(=O)N2CCCN(S(C)(=O)=O)CC2)c1C +511673,CCn1nc(C)c(NC(=O)N2CCCN(S(C)(=O)=O)CC2)c1C,388.16601,[M+FA]-,60.0,test,CCn1nc(C)c(NC(=O)N2CCCN(S(C)(=O)=O)CC2)c1C +511674,CCn1nc(C)c(NC(=O)N2CCCN(S(C)(=O)=O)CC2)c1C,388.16601,[M+FA]-,15.0,test,CCn1nc(C)c(NC(=O)N2CCCN(S(C)(=O)=O)CC2)c1C +511675,CCn1nc(C)c(NC(=O)N2CCCN(S(C)(=O)=O)CC2)c1C,388.16601,[M+FA]-,20.0,test,CCn1nc(C)c(NC(=O)N2CCCN(S(C)(=O)=O)CC2)c1C +511676,CN1CCN(S(=O)(=O)N[C@@H]2CC(Cn3cccn3)C[C@H]2O)CC1,342.16053,[M-H]-,20.0,test,CN1CCN(S(=O)(=O)N[C@@H]2CC(Cn3cccn3)C[C@H]2O)CC1 +511677,CN1CCN(S(=O)(=O)N[C@@H]2CC(Cn3cccn3)C[C@H]2O)CC1,342.16053,[M-H]-,20.0,test,CN1CCN(S(=O)(=O)N[C@@H]2CC(Cn3cccn3)C[C@H]2O)CC1 +511678,CN1CCN(S(=O)(=O)N[C@@H]2CC(Cn3cccn3)C[C@H]2O)CC1,342.16053,[M-H]-,60.0,test,CN1CCN(S(=O)(=O)N[C@@H]2CC(Cn3cccn3)C[C@H]2O)CC1 +511679,CN1CCN(S(=O)(=O)N[C@@H]2CC(Cn3cccn3)C[C@H]2O)CC1,342.16053,[M-H]-,20.0,test,CN1CCN(S(=O)(=O)N[C@@H]2CC(Cn3cccn3)C[C@H]2O)CC1 +511680,CN1CCN(S(=O)(=O)N[C@@H]2CC(Cn3cccn3)C[C@H]2O)CC1,342.16053,[M-H]-,45.0,test,CN1CCN(S(=O)(=O)N[C@@H]2CC(Cn3cccn3)C[C@H]2O)CC1 +511681,CN1CCN(S(=O)(=O)N[C@@H]2CC(Cn3cccn3)C[C@H]2O)CC1,342.16053,[M-H]-,60.0,test,CN1CCN(S(=O)(=O)N[C@@H]2CC(Cn3cccn3)C[C@H]2O)CC1 +511682,CN1CCN(S(=O)(=O)N[C@@H]2CC(Cn3cccn3)C[C@H]2O)CC1,342.16053,[M-H]-,20.0,test,CN1CCN(S(=O)(=O)N[C@@H]2CC(Cn3cccn3)C[C@H]2O)CC1 +511683,CN1CCN(S(=O)(=O)N[C@@H]2CC(Cn3cccn3)C[C@H]2O)CC1,342.16053,[M-H]-,45.0,test,CN1CCN(S(=O)(=O)N[C@@H]2CC(Cn3cccn3)C[C@H]2O)CC1 +511684,CN1CCN(S(=O)(=O)N[C@@H]2CC(Cn3cccn3)C[C@H]2O)CC1,378.13721,[M+Cl]-,20.0,test,CN1CCN(S(=O)(=O)N[C@@H]2CC(Cn3cccn3)C[C@H]2O)CC1 +511685,CN1CCN(S(=O)(=O)N[C@@H]2CC(Cn3cccn3)C[C@H]2O)CC1,378.13721,[M+Cl]-,20.0,test,CN1CCN(S(=O)(=O)N[C@@H]2CC(Cn3cccn3)C[C@H]2O)CC1 +511686,CN1CCN(S(=O)(=O)N[C@@H]2CC(Cn3cccn3)C[C@H]2O)CC1,378.13721,[M+Cl]-,60.0,test,CN1CCN(S(=O)(=O)N[C@@H]2CC(Cn3cccn3)C[C@H]2O)CC1 +511687,CN1CCN(S(=O)(=O)N[C@@H]2CC(Cn3cccn3)C[C@H]2O)CC1,378.13721,[M+Cl]-,15.0,test,CN1CCN(S(=O)(=O)N[C@@H]2CC(Cn3cccn3)C[C@H]2O)CC1 +511688,CN1CCN(S(=O)(=O)N[C@@H]2CC(Cn3cccn3)C[C@H]2O)CC1,378.13721,[M+Cl]-,20.0,test,CN1CCN(S(=O)(=O)N[C@@H]2CC(Cn3cccn3)C[C@H]2O)CC1 +511689,Cn1nncc1S(=O)(=O)N1CCCC(CNC(=O)C(C)(C)C)C1,342.16053,[M-H]-,30.0,test,Cn1nncc1S(=O)(=O)N1CCCC(CNC(=O)C(C)(C)C)C1 +511690,Cn1nncc1S(=O)(=O)N1CCCC(CNC(=O)C(C)(C)C)C1,342.16053,[M-H]-,30.0,test,Cn1nncc1S(=O)(=O)N1CCCC(CNC(=O)C(C)(C)C)C1 +511691,Cn1nncc1S(=O)(=O)N1CCCC(CNC(=O)C(C)(C)C)C1,342.16053,[M-H]-,20.0,test,Cn1nncc1S(=O)(=O)N1CCCC(CNC(=O)C(C)(C)C)C1 +511692,Cn1nncc1S(=O)(=O)N1CCCC(CNC(=O)C(C)(C)C)C1,342.16053,[M-H]-,60.0,test,Cn1nncc1S(=O)(=O)N1CCCC(CNC(=O)C(C)(C)C)C1 +511693,Cn1nncc1S(=O)(=O)N1CCCC(CNC(=O)C(C)(C)C)C1,342.16053,[M-H]-,30.0,test,Cn1nncc1S(=O)(=O)N1CCCC(CNC(=O)C(C)(C)C)C1 +511694,Cn1nncc1S(=O)(=O)N1CCCC(CNC(=O)C(C)(C)C)C1,378.13721,[M+Cl]-,20.0,test,Cn1nncc1S(=O)(=O)N1CCCC(CNC(=O)C(C)(C)C)C1 +511695,Cn1nncc1S(=O)(=O)N1CCCC(CNC(=O)C(C)(C)C)C1,378.13721,[M+Cl]-,15.0,test,Cn1nncc1S(=O)(=O)N1CCCC(CNC(=O)C(C)(C)C)C1 +511696,Cn1nncc1S(=O)(=O)N1CCCC(CNC(=O)C(C)(C)C)C1,378.13721,[M+Cl]-,20.0,test,Cn1nncc1S(=O)(=O)N1CCCC(CNC(=O)C(C)(C)C)C1 +511697,Cn1nncc1S(=O)(=O)N1CCCC(CNC(=O)C(C)(C)C)C1,378.13721,[M+Cl]-,15.0,test,Cn1nncc1S(=O)(=O)N1CCCC(CNC(=O)C(C)(C)C)C1 +511698,Cn1nncc1S(=O)(=O)N1CCCC(CNC(=O)C(C)(C)C)C1,388.16601,[M+FA]-,20.0,test,Cn1nncc1S(=O)(=O)N1CCCC(CNC(=O)C(C)(C)C)C1 +511699,Cn1nncc1S(=O)(=O)N1CCCC(CNC(=O)C(C)(C)C)C1,388.16601,[M+FA]-,20.0,test,Cn1nncc1S(=O)(=O)N1CCCC(CNC(=O)C(C)(C)C)C1 +511700,Cn1nncc1S(=O)(=O)N1CCCC(CNC(=O)C(C)(C)C)C1,388.16601,[M+FA]-,60.0,test,Cn1nncc1S(=O)(=O)N1CCCC(CNC(=O)C(C)(C)C)C1 +511701,Cn1nncc1S(=O)(=O)N1CCCC(CNC(=O)C(C)(C)C)C1,388.16601,[M+FA]-,15.0,test,Cn1nncc1S(=O)(=O)N1CCCC(CNC(=O)C(C)(C)C)C1 +511702,Cn1nncc1S(=O)(=O)N1CCCC(CNC(=O)C(C)(C)C)C1,388.16601,[M+FA]-,20.0,test,Cn1nncc1S(=O)(=O)N1CCCC(CNC(=O)C(C)(C)C)C1 +511703,Cn1nncc1S(=O)(=O)N1CCCC(CNC(=O)C(C)(C)C)C1,388.16601,[M+FA]-,60.0,test,Cn1nncc1S(=O)(=O)N1CCCC(CNC(=O)C(C)(C)C)C1 +511704,Cn1nncc1S(=O)(=O)N1CCCC(CNC(=O)C(C)(C)C)C1,388.16601,[M+FA]-,15.0,test,Cn1nncc1S(=O)(=O)N1CCCC(CNC(=O)C(C)(C)C)C1 +511705,Cn1nncc1S(=O)(=O)N1CCCC(CNC(=O)C(C)(C)C)C1,388.16601,[M+FA]-,20.0,test,Cn1nncc1S(=O)(=O)N1CCCC(CNC(=O)C(C)(C)C)C1 +511706,Cc1c(C(C)NC(=O)NC2CCN(S(C)(=O)=O)CC2)cnn1C,378.13721,[M+Cl]-,20.0,test,Cc1c(C(C)NC(=O)NC2CCN(S(C)(=O)=O)CC2)cnn1C +511707,Cc1c(C(C)NC(=O)NC2CCN(S(C)(=O)=O)CC2)cnn1C,378.13721,[M+Cl]-,20.0,test,Cc1c(C(C)NC(=O)NC2CCN(S(C)(=O)=O)CC2)cnn1C +511708,Cc1c(C(C)NC(=O)NC2CCN(S(C)(=O)=O)CC2)cnn1C,378.13721,[M+Cl]-,60.0,test,Cc1c(C(C)NC(=O)NC2CCN(S(C)(=O)=O)CC2)cnn1C +511709,Cc1c(C(C)NC(=O)NC2CCN(S(C)(=O)=O)CC2)cnn1C,378.13721,[M+Cl]-,15.0,test,Cc1c(C(C)NC(=O)NC2CCN(S(C)(=O)=O)CC2)cnn1C +511710,Cc1c(C(C)NC(=O)NC2CCN(S(C)(=O)=O)CC2)cnn1C,378.13721,[M+Cl]-,20.0,test,Cc1c(C(C)NC(=O)NC2CCN(S(C)(=O)=O)CC2)cnn1C +511711,Cc1c(C(C)NC(=O)NC2CCN(S(C)(=O)=O)CC2)cnn1C,388.16601,[M+FA]-,20.0,test,Cc1c(C(C)NC(=O)NC2CCN(S(C)(=O)=O)CC2)cnn1C +511712,Cc1c(C(C)NC(=O)NC2CCN(S(C)(=O)=O)CC2)cnn1C,388.16601,[M+FA]-,60.0,test,Cc1c(C(C)NC(=O)NC2CCN(S(C)(=O)=O)CC2)cnn1C +511713,Cc1c(C(C)NC(=O)NC2CCN(S(C)(=O)=O)CC2)cnn1C,388.16601,[M+FA]-,15.0,test,Cc1c(C(C)NC(=O)NC2CCN(S(C)(=O)=O)CC2)cnn1C +511714,Cc1c(C(C)NC(=O)NC2CCN(S(C)(=O)=O)CC2)cnn1C,388.16601,[M+FA]-,20.0,test,Cc1c(C(C)NC(=O)NC2CCN(S(C)(=O)=O)CC2)cnn1C +511715,Cc1c(C(C)NC(=O)NC2CCN(S(C)(=O)=O)CC2)cnn1C,388.16601,[M+FA]-,60.0,test,Cc1c(C(C)NC(=O)NC2CCN(S(C)(=O)=O)CC2)cnn1C +511716,Cc1c(C(C)NC(=O)NC2CCN(S(C)(=O)=O)CC2)cnn1C,388.16601,[M+FA]-,15.0,test,Cc1c(C(C)NC(=O)NC2CCN(S(C)(=O)=O)CC2)cnn1C +511717,Cc1c(C(C)NC(=O)NC2CCN(S(C)(=O)=O)CC2)cnn1C,388.16601,[M+FA]-,20.0,test,Cc1c(C(C)NC(=O)NC2CCN(S(C)(=O)=O)CC2)cnn1C +511718,Cn1nncc1S(=O)(=O)N1CCCC(CNC(=O)C(C)(C)C)C1,344.17509,[M+H]+,20.0,test,Cn1nncc1S(=O)(=O)N1CCCC(CNC(=O)C(C)(C)C)C1 +511719,Cn1nncc1S(=O)(=O)N1CCCC(CNC(=O)C(C)(C)C)C1,344.17509,[M+H]+,20.0,test,Cn1nncc1S(=O)(=O)N1CCCC(CNC(=O)C(C)(C)C)C1 +511720,Cn1nncc1S(=O)(=O)N1CCCC(CNC(=O)C(C)(C)C)C1,344.17509,[M+H]+,60.0,test,Cn1nncc1S(=O)(=O)N1CCCC(CNC(=O)C(C)(C)C)C1 +511721,Cn1nncc1S(=O)(=O)N1CCCC(CNC(=O)C(C)(C)C)C1,344.17509,[M+H]+,30.0,test,Cn1nncc1S(=O)(=O)N1CCCC(CNC(=O)C(C)(C)C)C1 +511722,Cn1nncc1S(=O)(=O)N1CCCC(CNC(=O)C(C)(C)C)C1,344.17509,[M+H]+,20.0,test,Cn1nncc1S(=O)(=O)N1CCCC(CNC(=O)C(C)(C)C)C1 +511723,Cn1nncc1S(=O)(=O)N1CCCC(CNC(=O)C(C)(C)C)C1,344.17509,[M+H]+,60.0,test,Cn1nncc1S(=O)(=O)N1CCCC(CNC(=O)C(C)(C)C)C1 +511724,Cn1nncc1S(=O)(=O)N1CCCC(CNC(=O)C(C)(C)C)C1,344.17509,[M+H]+,30.0,test,Cn1nncc1S(=O)(=O)N1CCCC(CNC(=O)C(C)(C)C)C1 +511725,Cn1nncc1S(=O)(=O)N1CCCC(CNC(=O)C(C)(C)C)C1,344.17509,[M+H]+,20.0,test,Cn1nncc1S(=O)(=O)N1CCCC(CNC(=O)C(C)(C)C)C1 +511726,CN1CCN(S(=O)(=O)N[C@@H]2CC(Cn3cccn3)C[C@H]2O)CC1,344.17509,[M+H]+,20.0,test,CN1CCN(S(=O)(=O)N[C@@H]2CC(Cn3cccn3)C[C@H]2O)CC1 +511727,CN1CCN(S(=O)(=O)N[C@@H]2CC(Cn3cccn3)C[C@H]2O)CC1,344.17509,[M+H]+,20.0,test,CN1CCN(S(=O)(=O)N[C@@H]2CC(Cn3cccn3)C[C@H]2O)CC1 +511728,CN1CCN(S(=O)(=O)N[C@@H]2CC(Cn3cccn3)C[C@H]2O)CC1,344.17509,[M+H]+,30.0,test,CN1CCN(S(=O)(=O)N[C@@H]2CC(Cn3cccn3)C[C@H]2O)CC1 +511729,CN1CCN(S(=O)(=O)N[C@@H]2CC(Cn3cccn3)C[C@H]2O)CC1,344.17509,[M+H]+,60.0,test,CN1CCN(S(=O)(=O)N[C@@H]2CC(Cn3cccn3)C[C@H]2O)CC1 +511730,CN1CCN(S(=O)(=O)N[C@@H]2CC(Cn3cccn3)C[C@H]2O)CC1,344.17509,[M+H]+,15.0,test,CN1CCN(S(=O)(=O)N[C@@H]2CC(Cn3cccn3)C[C@H]2O)CC1 +511731,CN1CCN(S(=O)(=O)N[C@@H]2CC(Cn3cccn3)C[C@H]2O)CC1,344.17509,[M+H]+,20.0,test,CN1CCN(S(=O)(=O)N[C@@H]2CC(Cn3cccn3)C[C@H]2O)CC1 +511732,CN1CCN(S(=O)(=O)N[C@@H]2CC(Cn3cccn3)C[C@H]2O)CC1,344.17509,[M+H]+,60.0,test,CN1CCN(S(=O)(=O)N[C@@H]2CC(Cn3cccn3)C[C@H]2O)CC1 +511733,CN1CCN(S(=O)(=O)N[C@@H]2CC(Cn3cccn3)C[C@H]2O)CC1,344.17509,[M+H]+,20.0,test,CN1CCN(S(=O)(=O)N[C@@H]2CC(Cn3cccn3)C[C@H]2O)CC1 +511734,CCn1nc(C)c(NC(=O)N2CCCN(S(C)(=O)=O)CC2)c1C,344.17509,[M+H]+,20.0,test,CCn1nc(C)c(NC(=O)N2CCCN(S(C)(=O)=O)CC2)c1C +511735,CCn1nc(C)c(NC(=O)N2CCCN(S(C)(=O)=O)CC2)c1C,344.17509,[M+H]+,20.0,test,CCn1nc(C)c(NC(=O)N2CCCN(S(C)(=O)=O)CC2)c1C +511736,CCn1nc(C)c(NC(=O)N2CCCN(S(C)(=O)=O)CC2)c1C,344.17509,[M+H]+,60.0,test,CCn1nc(C)c(NC(=O)N2CCCN(S(C)(=O)=O)CC2)c1C +511737,CCn1nc(C)c(NC(=O)N2CCCN(S(C)(=O)=O)CC2)c1C,344.17509,[M+H]+,30.0,test,CCn1nc(C)c(NC(=O)N2CCCN(S(C)(=O)=O)CC2)c1C +511738,CCn1nc(C)c(NC(=O)N2CCCN(S(C)(=O)=O)CC2)c1C,344.17509,[M+H]+,20.0,test,CCn1nc(C)c(NC(=O)N2CCCN(S(C)(=O)=O)CC2)c1C +511739,CCn1nc(C)c(NC(=O)N2CCCN(S(C)(=O)=O)CC2)c1C,344.17509,[M+H]+,60.0,test,CCn1nc(C)c(NC(=O)N2CCCN(S(C)(=O)=O)CC2)c1C +511740,CCn1nc(C)c(NC(=O)N2CCCN(S(C)(=O)=O)CC2)c1C,344.17509,[M+H]+,30.0,test,CCn1nc(C)c(NC(=O)N2CCCN(S(C)(=O)=O)CC2)c1C +511741,CCn1nc(C)c(NC(=O)N2CCCN(S(C)(=O)=O)CC2)c1C,344.17509,[M+H]+,20.0,test,CCn1nc(C)c(NC(=O)N2CCCN(S(C)(=O)=O)CC2)c1C +511742,Cc1c(C(C)NC(=O)NC2CCN(S(C)(=O)=O)CC2)cnn1C,344.17509,[M+H]+,20.0,test,Cc1c(C(C)NC(=O)NC2CCN(S(C)(=O)=O)CC2)cnn1C +511743,Cc1c(C(C)NC(=O)NC2CCN(S(C)(=O)=O)CC2)cnn1C,344.17509,[M+H]+,20.0,test,Cc1c(C(C)NC(=O)NC2CCN(S(C)(=O)=O)CC2)cnn1C +511744,Cc1c(C(C)NC(=O)NC2CCN(S(C)(=O)=O)CC2)cnn1C,344.17509,[M+H]+,30.0,test,Cc1c(C(C)NC(=O)NC2CCN(S(C)(=O)=O)CC2)cnn1C +511745,Cc1c(C(C)NC(=O)NC2CCN(S(C)(=O)=O)CC2)cnn1C,344.17509,[M+H]+,60.0,test,Cc1c(C(C)NC(=O)NC2CCN(S(C)(=O)=O)CC2)cnn1C +511746,Cc1c(C(C)NC(=O)NC2CCN(S(C)(=O)=O)CC2)cnn1C,344.17509,[M+H]+,15.0,test,Cc1c(C(C)NC(=O)NC2CCN(S(C)(=O)=O)CC2)cnn1C +511747,Cc1c(C(C)NC(=O)NC2CCN(S(C)(=O)=O)CC2)cnn1C,344.17509,[M+H]+,20.0,test,Cc1c(C(C)NC(=O)NC2CCN(S(C)(=O)=O)CC2)cnn1C +511748,Cc1c(C(C)NC(=O)NC2CCN(S(C)(=O)=O)CC2)cnn1C,344.17509,[M+H]+,60.0,test,Cc1c(C(C)NC(=O)NC2CCN(S(C)(=O)=O)CC2)cnn1C +511749,Cc1c(C(C)NC(=O)NC2CCN(S(C)(=O)=O)CC2)cnn1C,344.17509,[M+H]+,20.0,test,Cc1c(C(C)NC(=O)NC2CCN(S(C)(=O)=O)CC2)cnn1C +511750,CCOC(=O)C1CCN(C(=O)COC(C)CC)CC1,272.18563,[M+H]+,20.0,test,CCOC(=O)C1CCN(C(=O)COC(C)CC)CC1 +511751,CCOC(=O)C1CCN(C(=O)COC(C)CC)CC1,272.18563,[M+H]+,20.0,test,CCOC(=O)C1CCN(C(=O)COC(C)CC)CC1 +511752,CCOC(=O)C1CCN(C(=O)COC(C)CC)CC1,272.18563,[M+H]+,30.0,test,CCOC(=O)C1CCN(C(=O)COC(C)CC)CC1 +511753,CCOC(=O)C1CCN(C(=O)COC(C)CC)CC1,272.18563,[M+H]+,60.0,test,CCOC(=O)C1CCN(C(=O)COC(C)CC)CC1 +511754,CCOC(=O)C1CCN(C(=O)COC(C)CC)CC1,272.18563,[M+H]+,15.0,test,CCOC(=O)C1CCN(C(=O)COC(C)CC)CC1 +511755,CCOC(=O)C1CCN(C(=O)COC(C)CC)CC1,272.18563,[M+H]+,20.0,test,CCOC(=O)C1CCN(C(=O)COC(C)CC)CC1 +511756,CCOC(=O)C1CCN(C(=O)COC(C)CC)CC1,272.18563,[M+H]+,60.0,test,CCOC(=O)C1CCN(C(=O)COC(C)CC)CC1 +511757,CCOC(=O)C1CCN(C(=O)COC(C)CC)CC1,272.18563,[M+H]+,20.0,test,CCOC(=O)C1CCN(C(=O)COC(C)CC)CC1 +511758,CCOC(=O)C1CCN(C(=O)COC(C)CC)CC1,294.16758,[M+Na]+,20.0,test,CCOC(=O)C1CCN(C(=O)COC(C)CC)CC1 +511759,CCOC(=O)C1CCN(C(=O)COC(C)CC)CC1,294.16758,[M+Na]+,20.0,test,CCOC(=O)C1CCN(C(=O)COC(C)CC)CC1 +511760,CCOC(=O)C1CCN(C(=O)COC(C)CC)CC1,294.16758,[M+Na]+,60.0,test,CCOC(=O)C1CCN(C(=O)COC(C)CC)CC1 +511761,CCOC(=O)C1CCN(C(=O)COC(C)CC)CC1,294.16758,[M+Na]+,30.0,test,CCOC(=O)C1CCN(C(=O)COC(C)CC)CC1 +511762,CCOC(=O)C1CCN(C(=O)COC(C)CC)CC1,294.16758,[M+Na]+,20.0,test,CCOC(=O)C1CCN(C(=O)COC(C)CC)CC1 +511763,CCCCCCCC(=O)C(C)NC(=O)CCC(=O)O,270.17108,[M-H]-,30.0,test,CCCCCCCC(=O)C(C)NC(=O)CCC(=O)O +511764,CCCCCCCC(=O)C(C)NC(=O)CCC(=O)O,270.17108,[M-H]-,30.0,test,CCCCCCCC(=O)C(C)NC(=O)CCC(=O)O +511765,CCCCCCCC(=O)C(C)NC(=O)CCC(=O)O,270.17108,[M-H]-,20.0,test,CCCCCCCC(=O)C(C)NC(=O)CCC(=O)O +511766,CCCCCCCC(=O)C(C)NC(=O)CCC(=O)O,270.17108,[M-H]-,60.0,test,CCCCCCCC(=O)C(C)NC(=O)CCC(=O)O +511767,CCCCCCCC(=O)C(C)NC(=O)CCC(=O)O,270.17108,[M-H]-,30.0,test,CCCCCCCC(=O)C(C)NC(=O)CCC(=O)O +511768,CCCCCCCC(=O)C(C)NC(=O)CCC(=O)O,254.17507,[M+H-H2O]+,20.0,test,CCCCCCCC(=O)C(C)NC(=O)CCC(=O)O +511769,CCCCCCCC(=O)C(C)NC(=O)CCC(=O)O,254.17507,[M+H-H2O]+,20.0,test,CCCCCCCC(=O)C(C)NC(=O)CCC(=O)O +511770,CCCCCCCC(=O)C(C)NC(=O)CCC(=O)O,254.17507,[M+H-H2O]+,60.0,test,CCCCCCCC(=O)C(C)NC(=O)CCC(=O)O +511771,CCCCCCCC(=O)C(C)NC(=O)CCC(=O)O,254.17507,[M+H-H2O]+,30.0,test,CCCCCCCC(=O)C(C)NC(=O)CCC(=O)O +511772,CCCCCCCC(=O)C(C)NC(=O)CCC(=O)O,254.17507,[M+H-H2O]+,20.0,test,CCCCCCCC(=O)C(C)NC(=O)CCC(=O)O +511773,CCCCCCCC(=O)C(C)NC(=O)CCC(=O)O,272.18563,[M+H]+,20.0,test,CCCCCCCC(=O)C(C)NC(=O)CCC(=O)O +511774,CCCCCCCC(=O)C(C)NC(=O)CCC(=O)O,272.18563,[M+H]+,20.0,test,CCCCCCCC(=O)C(C)NC(=O)CCC(=O)O +511775,CCCCCCCC(=O)C(C)NC(=O)CCC(=O)O,272.18563,[M+H]+,60.0,test,CCCCCCCC(=O)C(C)NC(=O)CCC(=O)O +511776,CCCCCCCC(=O)C(C)NC(=O)CCC(=O)O,272.18563,[M+H]+,15.0,test,CCCCCCCC(=O)C(C)NC(=O)CCC(=O)O +511777,CCCCCCCC(=O)C(C)NC(=O)CCC(=O)O,272.18563,[M+H]+,20.0,test,CCCCCCCC(=O)C(C)NC(=O)CCC(=O)O +511778,CC(C)(C)OC(=O)NCC1(CC(=O)O)CCCCC1,272.18563,[M+H]+,20.0,test,CC(C)(C)OC(=O)NCC1(CC(=O)O)CCCCC1 +511779,C[C@@H](NC(=O)OC(C)(C)C)C1CCC(C(=O)O)CC1,270.17108,[M-H]-,20.0,test,C[C@@H](NC(=O)OC(C)(C)C)C1CCC(C(=O)O)CC1 +511780,C[C@@H](NC(=O)OC(C)(C)C)C1CCC(C(=O)O)CC1,270.17108,[M-H]-,20.0,test,C[C@@H](NC(=O)OC(C)(C)C)C1CCC(C(=O)O)CC1 +511781,C[C@@H](NC(=O)OC(C)(C)C)C1CCC(C(=O)O)CC1,270.17108,[M-H]-,45.0,test,C[C@@H](NC(=O)OC(C)(C)C)C1CCC(C(=O)O)CC1 +511782,C[C@@H](NC(=O)OC(C)(C)C)C1CCC(C(=O)O)CC1,270.17108,[M-H]-,60.0,test,C[C@@H](NC(=O)OC(C)(C)C)C1CCC(C(=O)O)CC1 +511783,C[C@@H](NC(=O)OC(C)(C)C)C1CCC(C(=O)O)CC1,270.17108,[M-H]-,20.0,test,C[C@@H](NC(=O)OC(C)(C)C)C1CCC(C(=O)O)CC1 +511784,CC(C)(C)OC(=O)NC(CC1CCCCC1)C(=O)O,270.17108,[M-H]-,20.0,test,CC(C)(C)OC(=O)NC(CC1CCCCC1)C(=O)O +511785,CC(C)(C)OC(=O)NC(CC1CCCCC1)C(=O)O,270.17108,[M-H]-,20.0,test,CC(C)(C)OC(=O)NC(CC1CCCCC1)C(=O)O +511786,CC(C)(C)OC(=O)NC(CC1CCCCC1)C(=O)O,270.17108,[M-H]-,30.0,test,CC(C)(C)OC(=O)NC(CC1CCCCC1)C(=O)O +511787,CC(C)(C)OC(=O)NC(CC1CCCCC1)C(=O)O,270.17108,[M-H]-,60.0,test,CC(C)(C)OC(=O)NC(CC1CCCCC1)C(=O)O +511788,CC(C)(C)OC(=O)NC(CC1CCCCC1)C(=O)O,270.17108,[M-H]-,15.0,test,CC(C)(C)OC(=O)NC(CC1CCCCC1)C(=O)O +511789,CC(C)(C)OC(=O)NC(CC1CCCCC1)C(=O)O,270.17108,[M-H]-,20.0,test,CC(C)(C)OC(=O)NC(CC1CCCCC1)C(=O)O +511790,CC(C)(C)OC(=O)NC(CC1CCCCC1)C(=O)O,270.17108,[M-H]-,20.0,test,CC(C)(C)OC(=O)NC(CC1CCCCC1)C(=O)O +511791,CC(C)(C)OC(=O)NC(CC1CCCCC1)C(=O)O,270.17108,[M-H]-,60.0,test,CC(C)(C)OC(=O)NC(CC1CCCCC1)C(=O)O +511792,CC(C)(C)OC(=O)N[C@H](CC(=O)O)C1CCCCC1,270.17108,[M-H]-,20.0,test,CC(C)(C)OC(=O)N[C@H](CC(=O)O)C1CCCCC1 +511793,CC(C)(C)OC(=O)N[C@H](CC(=O)O)C1CCCCC1,270.17108,[M-H]-,20.0,test,CC(C)(C)OC(=O)N[C@H](CC(=O)O)C1CCCCC1 +511794,CC(C)(C)OC(=O)N[C@H](CC(=O)O)C1CCCCC1,270.17108,[M-H]-,60.0,test,CC(C)(C)OC(=O)N[C@H](CC(=O)O)C1CCCCC1 +511795,CC(C)(C)OC(=O)N[C@H](CC(=O)O)C1CCCCC1,270.17108,[M-H]-,15.0,test,CC(C)(C)OC(=O)N[C@H](CC(=O)O)C1CCCCC1 +511796,CC(C)(C)OC(=O)N[C@H](CC(=O)O)C1CCCCC1,270.17108,[M-H]-,20.0,test,CC(C)(C)OC(=O)N[C@H](CC(=O)O)C1CCCCC1 +511797,CC(C)(C)OC(=O)N[C@H](CC1CCCCC1)C(=O)O,270.17108,[M-H]-,20.0,test,CC(C)(C)OC(=O)N[C@H](CC1CCCCC1)C(=O)O +511798,CC(C)(C)OC(=O)N[C@H](CC1CCCCC1)C(=O)O,270.17108,[M-H]-,20.0,test,CC(C)(C)OC(=O)N[C@H](CC1CCCCC1)C(=O)O +511799,CC(C)(C)OC(=O)N[C@H](CC1CCCCC1)C(=O)O,270.17108,[M-H]-,60.0,test,CC(C)(C)OC(=O)N[C@H](CC1CCCCC1)C(=O)O +511800,CC(C)(C)OC(=O)N[C@H](CC1CCCCC1)C(=O)O,270.17108,[M-H]-,15.0,test,CC(C)(C)OC(=O)N[C@H](CC1CCCCC1)C(=O)O +511801,CC(C)(C)OC(=O)N[C@H](CC1CCCCC1)C(=O)O,270.17108,[M-H]-,20.0,test,CC(C)(C)OC(=O)N[C@H](CC1CCCCC1)C(=O)O +511802,CC(C)(C)OC(=O)N[C@H](CC1CCCCC1)C(=O)O,270.17108,[M-H]-,15.0,test,CC(C)(C)OC(=O)N[C@H](CC1CCCCC1)C(=O)O +511803,CC(C)(C)OC(=O)N[C@H](CC1CCCCC1)C(=O)O,270.17108,[M-H]-,20.0,test,CC(C)(C)OC(=O)N[C@H](CC1CCCCC1)C(=O)O +511804,CC(C)(C)OC(=O)N[C@H](CC1CCCCC1)C(=O)O,270.17108,[M-H]-,60.0,test,CC(C)(C)OC(=O)N[C@H](CC1CCCCC1)C(=O)O +511805,CCOC(=O)[C@@H]1CCCC[C@H]1NC(=O)OC(C)(C)C,294.16758,[M+Na]+,20.0,test,CCOC(=O)[C@@H]1CCCC[C@H]1NC(=O)OC(C)(C)C +511806,CCOC(=O)[C@@H]1CCCC[C@H]1NC(=O)OC(C)(C)C,294.16758,[M+Na]+,20.0,test,CCOC(=O)[C@@H]1CCCC[C@H]1NC(=O)OC(C)(C)C +511807,CCOC(=O)[C@@H]1CCCC[C@H]1NC(=O)OC(C)(C)C,294.16758,[M+Na]+,30.0,test,CCOC(=O)[C@@H]1CCCC[C@H]1NC(=O)OC(C)(C)C +511808,CCOC(=O)[C@@H]1CCCC[C@H]1NC(=O)OC(C)(C)C,294.16758,[M+Na]+,20.0,test,CCOC(=O)[C@@H]1CCCC[C@H]1NC(=O)OC(C)(C)C +511809,CCOC(=O)[C@@H]1CCCC[C@H]1NC(=O)OC(C)(C)C,294.16758,[M+Na]+,20.0,test,CCOC(=O)[C@@H]1CCCC[C@H]1NC(=O)OC(C)(C)C +511810,CCOC(=O)[C@@H]1CCCC[C@H]1NC(=O)OC(C)(C)C,294.16758,[M+Na]+,30.0,test,CCOC(=O)[C@@H]1CCCC[C@H]1NC(=O)OC(C)(C)C +511811,CC1(C)C(C(=O)NCC2CCN(S(C)(=O)=O)C2)C1(C)C,337.13581,[M+Cl]-,20.0,test,CC1(C)C(C(=O)NCC2CCN(S(C)(=O)=O)C2)C1(C)C +511812,CC1(C)C(C(=O)NCC2CCN(S(C)(=O)=O)C2)C1(C)C,337.13581,[M+Cl]-,15.0,test,CC1(C)C(C(=O)NCC2CCN(S(C)(=O)=O)C2)C1(C)C +511813,CC1(C)C(C(=O)NCC2CCN(S(C)(=O)=O)C2)C1(C)C,337.13581,[M+Cl]-,20.0,test,CC1(C)C(C(=O)NCC2CCN(S(C)(=O)=O)C2)C1(C)C +511814,CC1(C)C(C(=O)NCC2CCN(S(C)(=O)=O)C2)C1(C)C,347.16462,[M+FA]-,20.0,test,CC1(C)C(C(=O)NCC2CCN(S(C)(=O)=O)C2)C1(C)C +511815,CC1(C)C(C(=O)NCC2CCN(S(C)(=O)=O)C2)C1(C)C,347.16462,[M+FA]-,20.0,test,CC1(C)C(C(=O)NCC2CCN(S(C)(=O)=O)C2)C1(C)C +511816,CC1(C)C(C(=O)NCC2CCN(S(C)(=O)=O)C2)C1(C)C,347.16462,[M+FA]-,60.0,test,CC1(C)C(C(=O)NCC2CCN(S(C)(=O)=O)C2)C1(C)C +511817,CC1(C)C(C(=O)NCC2CCN(S(C)(=O)=O)C2)C1(C)C,347.16462,[M+FA]-,15.0,test,CC1(C)C(C(=O)NCC2CCN(S(C)(=O)=O)C2)C1(C)C +511818,CC1(C)C(C(=O)NCC2CCN(S(C)(=O)=O)C2)C1(C)C,347.16462,[M+FA]-,20.0,test,CC1(C)C(C(=O)NCC2CCN(S(C)(=O)=O)C2)C1(C)C +511819,CC(C)(NS(C)(=O)=O)C(=O)N1CCC2(CCCC2)CC1,301.15914,[M-H]-,20.0,test,CC(C)(NS(C)(=O)=O)C(=O)N1CCC2(CCCC2)CC1 +511820,CC(C)(NS(C)(=O)=O)C(=O)N1CCC2(CCCC2)CC1,301.15914,[M-H]-,20.0,test,CC(C)(NS(C)(=O)=O)C(=O)N1CCC2(CCCC2)CC1 +511821,CC(C)(NS(C)(=O)=O)C(=O)N1CCC2(CCCC2)CC1,301.15914,[M-H]-,60.0,test,CC(C)(NS(C)(=O)=O)C(=O)N1CCC2(CCCC2)CC1 +511822,CC(C)(NS(C)(=O)=O)C(=O)N1CCC2(CCCC2)CC1,301.15914,[M-H]-,20.0,test,CC(C)(NS(C)(=O)=O)C(=O)N1CCC2(CCCC2)CC1 +511823,CC(C)(NS(C)(=O)=O)C(=O)N1CCC2(CCCC2)CC1,301.15914,[M-H]-,45.0,test,CC(C)(NS(C)(=O)=O)C(=O)N1CCC2(CCCC2)CC1 +511824,CC(C)(NS(C)(=O)=O)C(=O)N1CCC2(CCCC2)CC1,303.17369,[M+H]+,20.0,test,CC(C)(NS(C)(=O)=O)C(=O)N1CCC2(CCCC2)CC1 +511825,CC(C)(NS(C)(=O)=O)C(=O)N1CCC2(CCCC2)CC1,303.17369,[M+H]+,20.0,test,CC(C)(NS(C)(=O)=O)C(=O)N1CCC2(CCCC2)CC1 +511826,CC(C)(NS(C)(=O)=O)C(=O)N1CCC2(CCCC2)CC1,303.17369,[M+H]+,60.0,test,CC(C)(NS(C)(=O)=O)C(=O)N1CCC2(CCCC2)CC1 +511827,CC(C)(NS(C)(=O)=O)C(=O)N1CCC2(CCCC2)CC1,303.17369,[M+H]+,30.0,test,CC(C)(NS(C)(=O)=O)C(=O)N1CCC2(CCCC2)CC1 +511828,CC(C)(NS(C)(=O)=O)C(=O)N1CCC2(CCCC2)CC1,303.17369,[M+H]+,20.0,test,CC(C)(NS(C)(=O)=O)C(=O)N1CCC2(CCCC2)CC1 +511829,CC(C)(NS(C)(=O)=O)C(=O)N1CCC2(CCCC2)CC1,303.17369,[M+H]+,60.0,test,CC(C)(NS(C)(=O)=O)C(=O)N1CCC2(CCCC2)CC1 +511830,CC(C)(NS(C)(=O)=O)C(=O)N1CCC2(CCCC2)CC1,303.17369,[M+H]+,30.0,test,CC(C)(NS(C)(=O)=O)C(=O)N1CCC2(CCCC2)CC1 +511831,CC(C)(NS(C)(=O)=O)C(=O)N1CCC2(CCCC2)CC1,303.17369,[M+H]+,20.0,test,CC(C)(NS(C)(=O)=O)C(=O)N1CCC2(CCCC2)CC1 +511832,CC1(C)C(C(=O)NCC2CCN(S(C)(=O)=O)C2)C1(C)C,303.17369,[M+H]+,20.0,test,CC1(C)C(C(=O)NCC2CCN(S(C)(=O)=O)C2)C1(C)C +511833,CC1(C)C(C(=O)NCC2CCN(S(C)(=O)=O)C2)C1(C)C,303.17369,[M+H]+,20.0,test,CC1(C)C(C(=O)NCC2CCN(S(C)(=O)=O)C2)C1(C)C +511834,CC1(C)C(C(=O)NCC2CCN(S(C)(=O)=O)C2)C1(C)C,303.17369,[M+H]+,60.0,test,CC1(C)C(C(=O)NCC2CCN(S(C)(=O)=O)C2)C1(C)C +511835,CC1(C)C(C(=O)NCC2CCN(S(C)(=O)=O)C2)C1(C)C,303.17369,[M+H]+,30.0,test,CC1(C)C(C(=O)NCC2CCN(S(C)(=O)=O)C2)C1(C)C +511836,CC1(C)C(C(=O)NCC2CCN(S(C)(=O)=O)C2)C1(C)C,303.17369,[M+H]+,20.0,test,CC1(C)C(C(=O)NCC2CCN(S(C)(=O)=O)C2)C1(C)C +511837,CC1(C)C(C(=O)NCC2CCN(S(C)(=O)=O)C2)C1(C)C,303.17369,[M+H]+,60.0,test,CC1(C)C(C(=O)NCC2CCN(S(C)(=O)=O)C2)C1(C)C +511838,CC1(C)C(C(=O)NCC2CCN(S(C)(=O)=O)C2)C1(C)C,303.17369,[M+H]+,30.0,test,CC1(C)C(C(=O)NCC2CCN(S(C)(=O)=O)C2)C1(C)C +511839,CC1(C)C(C(=O)NCC2CCN(S(C)(=O)=O)C2)C1(C)C,303.17369,[M+H]+,20.0,test,CC1(C)C(C(=O)NCC2CCN(S(C)(=O)=O)C2)C1(C)C +511840,CC1(C)C(C(=O)NCC2CCN(S(C)(=O)=O)C2)C1(C)C,325.15563,[M+Na]+,20.0,test,CC1(C)C(C(=O)NCC2CCN(S(C)(=O)=O)C2)C1(C)C +511841,CC1(C)C(C(=O)NCC2CCN(S(C)(=O)=O)C2)C1(C)C,325.15563,[M+Na]+,20.0,test,CC1(C)C(C(=O)NCC2CCN(S(C)(=O)=O)C2)C1(C)C +511842,CC1(C)C(C(=O)NCC2CCN(S(C)(=O)=O)C2)C1(C)C,325.15563,[M+Na]+,60.0,test,CC1(C)C(C(=O)NCC2CCN(S(C)(=O)=O)C2)C1(C)C +511843,CC1(C)C(C(=O)NCC2CCN(S(C)(=O)=O)C2)C1(C)C,325.15563,[M+Na]+,20.0,test,CC1(C)C(C(=O)NCC2CCN(S(C)(=O)=O)C2)C1(C)C +511844,CC1(C)C(C(=O)NCC2CCN(S(C)(=O)=O)C2)C1(C)C,325.15563,[M+Na]+,45.0,test,CC1(C)C(C(=O)NCC2CCN(S(C)(=O)=O)C2)C1(C)C +511845,CC1CC(C)CN(C(=O)C2CCCN(S(C)(=O)=O)C2)C1,303.17369,[M+H]+,20.0,test,CC1CC(C)CN(C(=O)C2CCCN(S(C)(=O)=O)C2)C1 +511846,CC1CC(C)CN(C(=O)C2CCCN(S(C)(=O)=O)C2)C1,303.17369,[M+H]+,20.0,test,CC1CC(C)CN(C(=O)C2CCCN(S(C)(=O)=O)C2)C1 +511847,CC1CC(C)CN(C(=O)C2CCCN(S(C)(=O)=O)C2)C1,303.17369,[M+H]+,60.0,test,CC1CC(C)CN(C(=O)C2CCCN(S(C)(=O)=O)C2)C1 +511848,CC1CC(C)CN(C(=O)C2CCCN(S(C)(=O)=O)C2)C1,303.17369,[M+H]+,30.0,test,CC1CC(C)CN(C(=O)C2CCCN(S(C)(=O)=O)C2)C1 +511849,CC1CC(C)CN(C(=O)C2CCCN(S(C)(=O)=O)C2)C1,303.17369,[M+H]+,20.0,test,CC1CC(C)CN(C(=O)C2CCCN(S(C)(=O)=O)C2)C1 +511850,CC1CC(C)CN(C(=O)C2CCCN(S(C)(=O)=O)C2)C1,303.17369,[M+H]+,60.0,test,CC1CC(C)CN(C(=O)C2CCCN(S(C)(=O)=O)C2)C1 +511851,CC1CC(C)CN(C(=O)C2CCCN(S(C)(=O)=O)C2)C1,303.17369,[M+H]+,30.0,test,CC1CC(C)CN(C(=O)C2CCCN(S(C)(=O)=O)C2)C1 +511852,CC1CC(C)CN(C(=O)C2CCCN(S(C)(=O)=O)C2)C1,303.17369,[M+H]+,20.0,test,CC1CC(C)CN(C(=O)C2CCCN(S(C)(=O)=O)C2)C1 +511853,O=S(=O)(NC1CCN(CC2CCOCC2)CC1)C1CC1,303.17369,[M+H]+,20.0,test,O=S(=O)(NC1CCN(CC2CCOCC2)CC1)C1CC1 +511854,O=S(=O)(NC1CCN(CC2CCOCC2)CC1)C1CC1,303.17369,[M+H]+,20.0,test,O=S(=O)(NC1CCN(CC2CCOCC2)CC1)C1CC1 +511855,O=S(=O)(NC1CCN(CC2CCOCC2)CC1)C1CC1,303.17369,[M+H]+,45.0,test,O=S(=O)(NC1CCN(CC2CCOCC2)CC1)C1CC1 +511856,O=S(=O)(NC1CCN(CC2CCOCC2)CC1)C1CC1,303.17369,[M+H]+,60.0,test,O=S(=O)(NC1CCN(CC2CCOCC2)CC1)C1CC1 +511857,O=S(=O)(NC1CCN(CC2CCOCC2)CC1)C1CC1,303.17369,[M+H]+,20.0,test,O=S(=O)(NC1CCN(CC2CCOCC2)CC1)C1CC1 +511858,O=S(=O)(NC1CCN(CC2CCOCC2)CC1)C1CC1,303.17369,[M+H]+,45.0,test,O=S(=O)(NC1CCN(CC2CCOCC2)CC1)C1CC1 +511859,O=S(=O)(NC1CCN(CC2CCOCC2)CC1)C1CC1,303.17369,[M+H]+,20.0,test,O=S(=O)(NC1CCN(CC2CCOCC2)CC1)C1CC1 +511860,O=S(=O)(NC1CCN(CC2CCOCC2)CC1)C1CC1,303.17369,[M+H]+,60.0,test,O=S(=O)(NC1CCN(CC2CCOCC2)CC1)C1CC1 +511861,CC1(C)CCN(S(=O)(=O)N2CCOC(C)(C)C2)C(C(=O)O)C1,333.14897,[M-H]-,20.0,test,CC1(C)CCN(S(=O)(=O)N2CCOC(C)(C)C2)C(C(=O)O)C1 +511862,CC1(C)CCN(S(=O)(=O)N2CCOC(C)(C)C2)C(C(=O)O)C1,333.14897,[M-H]-,20.0,test,CC1(C)CCN(S(=O)(=O)N2CCOC(C)(C)C2)C(C(=O)O)C1 +511863,CC1(C)CCN(S(=O)(=O)N2CCOC(C)(C)C2)C(C(=O)O)C1,333.14897,[M-H]-,30.0,test,CC1(C)CCN(S(=O)(=O)N2CCOC(C)(C)C2)C(C(=O)O)C1 +511864,CC1(C)CCN(S(=O)(=O)N2CCOC(C)(C)C2)C(C(=O)O)C1,333.14897,[M-H]-,60.0,test,CC1(C)CCN(S(=O)(=O)N2CCOC(C)(C)C2)C(C(=O)O)C1 +511865,CC1(C)CCN(S(=O)(=O)N2CCOC(C)(C)C2)C(C(=O)O)C1,333.14897,[M-H]-,20.0,test,CC1(C)CCN(S(=O)(=O)N2CCOC(C)(C)C2)C(C(=O)O)C1 +511866,CC1(C)CCN(S(=O)(=O)N2CCOC(C)(C)C2)C(C(=O)O)C1,333.14897,[M-H]-,45.0,test,CC1(C)CCN(S(=O)(=O)N2CCOC(C)(C)C2)C(C(=O)O)C1 +511867,CC1(C)CCN(S(=O)(=O)N2CCOC(C)(C)C2)C(C(=O)O)C1,333.14897,[M-H]-,60.0,test,CC1(C)CCN(S(=O)(=O)N2CCOC(C)(C)C2)C(C(=O)O)C1 +511868,CC1(C)CCN(S(=O)(=O)N2CCOC(C)(C)C2)C(C(=O)O)C1,333.14897,[M-H]-,20.0,test,CC1(C)CCN(S(=O)(=O)N2CCOC(C)(C)C2)C(C(=O)O)C1 +511869,CCCS(=O)(=O)N1CCN(C(=O)CC(C)(C)CC(=O)O)CC1,333.14897,[M-H]-,20.0,test,CCCS(=O)(=O)N1CCN(C(=O)CC(C)(C)CC(=O)O)CC1 +511870,CCCS(=O)(=O)N1CCN(C(=O)CC(C)(C)CC(=O)O)CC1,333.14897,[M-H]-,20.0,test,CCCS(=O)(=O)N1CCN(C(=O)CC(C)(C)CC(=O)O)CC1 +511871,CCCS(=O)(=O)N1CCN(C(=O)CC(C)(C)CC(=O)O)CC1,333.14897,[M-H]-,60.0,test,CCCS(=O)(=O)N1CCN(C(=O)CC(C)(C)CC(=O)O)CC1 +511872,CCCS(=O)(=O)N1CCN(C(=O)CC(C)(C)CC(=O)O)CC1,333.14897,[M-H]-,20.0,test,CCCS(=O)(=O)N1CCN(C(=O)CC(C)(C)CC(=O)O)CC1 +511873,CCCS(=O)(=O)N1CCN(C(=O)CC(C)(C)CC(=O)O)CC1,333.14897,[M-H]-,45.0,test,CCCS(=O)(=O)N1CCN(C(=O)CC(C)(C)CC(=O)O)CC1 +511874,CCCS(=O)(=O)N1CCN(C(=O)CC(C)(C)CC(=O)O)CC1,333.14897,[M-H]-,60.0,test,CCCS(=O)(=O)N1CCN(C(=O)CC(C)(C)CC(=O)O)CC1 +511875,CCCS(=O)(=O)N1CCN(C(=O)CC(C)(C)CC(=O)O)CC1,333.14897,[M-H]-,20.0,test,CCCS(=O)(=O)N1CCN(C(=O)CC(C)(C)CC(=O)O)CC1 +511876,CCCS(=O)(=O)N1CCN(C(=O)CC(C)(C)CC(=O)O)CC1,333.14897,[M-H]-,45.0,test,CCCS(=O)(=O)N1CCN(C(=O)CC(C)(C)CC(=O)O)CC1 +511877,CCCS(=O)(=O)N1CCN(C(=O)CC(C)(C)CC(=O)O)CC1,317.15296,[M+H-H2O]+,20.0,test,CCCS(=O)(=O)N1CCN(C(=O)CC(C)(C)CC(=O)O)CC1 +511878,CCCS(=O)(=O)N1CCN(C(=O)CC(C)(C)CC(=O)O)CC1,317.15296,[M+H-H2O]+,20.0,test,CCCS(=O)(=O)N1CCN(C(=O)CC(C)(C)CC(=O)O)CC1 +511879,CCCS(=O)(=O)N1CCN(C(=O)CC(C)(C)CC(=O)O)CC1,317.15296,[M+H-H2O]+,60.0,test,CCCS(=O)(=O)N1CCN(C(=O)CC(C)(C)CC(=O)O)CC1 +511880,CCCS(=O)(=O)N1CCN(C(=O)CC(C)(C)CC(=O)O)CC1,317.15296,[M+H-H2O]+,20.0,test,CCCS(=O)(=O)N1CCN(C(=O)CC(C)(C)CC(=O)O)CC1 +511881,CCCS(=O)(=O)N1CCN(C(=O)CC(C)(C)CC(=O)O)CC1,317.15296,[M+H-H2O]+,45.0,test,CCCS(=O)(=O)N1CCN(C(=O)CC(C)(C)CC(=O)O)CC1 +511882,CCCS(=O)(=O)N1CCN(C(=O)CC(C)(C)CC(=O)O)CC1,335.16352,[M+H]+,20.0,test,CCCS(=O)(=O)N1CCN(C(=O)CC(C)(C)CC(=O)O)CC1 +511883,CCCS(=O)(=O)N1CCN(C(=O)CC(C)(C)CC(=O)O)CC1,335.16352,[M+H]+,20.0,test,CCCS(=O)(=O)N1CCN(C(=O)CC(C)(C)CC(=O)O)CC1 +511884,CCCS(=O)(=O)N1CCN(C(=O)CC(C)(C)CC(=O)O)CC1,335.16352,[M+H]+,60.0,test,CCCS(=O)(=O)N1CCN(C(=O)CC(C)(C)CC(=O)O)CC1 +511885,CCCS(=O)(=O)N1CCN(C(=O)CC(C)(C)CC(=O)O)CC1,335.16352,[M+H]+,15.0,test,CCCS(=O)(=O)N1CCN(C(=O)CC(C)(C)CC(=O)O)CC1 +511886,CCCS(=O)(=O)N1CCN(C(=O)CC(C)(C)CC(=O)O)CC1,335.16352,[M+H]+,20.0,test,CCCS(=O)(=O)N1CCN(C(=O)CC(C)(C)CC(=O)O)CC1 +511887,CC1(C)CCN(S(=O)(=O)N2CCOC(C)(C)C2)C(C(=O)O)C1,335.16352,[M+H]+,20.0,test,CC1(C)CCN(S(=O)(=O)N2CCOC(C)(C)C2)C(C(=O)O)C1 +511888,CC1(C)CCN(S(=O)(=O)N2CCOC(C)(C)C2)C(C(=O)O)C1,335.16352,[M+H]+,20.0,test,CC1(C)CCN(S(=O)(=O)N2CCOC(C)(C)C2)C(C(=O)O)C1 +511889,CC1(C)CCN(S(=O)(=O)N2CCOC(C)(C)C2)C(C(=O)O)C1,335.16352,[M+H]+,60.0,test,CC1(C)CCN(S(=O)(=O)N2CCOC(C)(C)C2)C(C(=O)O)C1 +511890,CC1(C)CCN(S(=O)(=O)N2CCOC(C)(C)C2)C(C(=O)O)C1,335.16352,[M+H]+,30.0,test,CC1(C)CCN(S(=O)(=O)N2CCOC(C)(C)C2)C(C(=O)O)C1 +511891,CC1(C)CCN(S(=O)(=O)N2CCOC(C)(C)C2)C(C(=O)O)C1,335.16352,[M+H]+,20.0,test,CC1(C)CCN(S(=O)(=O)N2CCOC(C)(C)C2)C(C(=O)O)C1 +511892,NCCNC(=O)NCC1(N)C2CC3CC(C2)CC1C3,267.21794,[M+H]+,20.0,test,NCCNC(=O)NCC1(N)C2CC3CC(C2)CC1C3 +511893,NCCNC(=O)NCC1(N)C2CC3CC(C2)CC1C3,267.21794,[M+H]+,20.0,test,NCCNC(=O)NCC1(N)C2CC3CC(C2)CC1C3 +511894,NCCNC(=O)NCC1(N)C2CC3CC(C2)CC1C3,267.21794,[M+H]+,60.0,test,NCCNC(=O)NCC1(N)C2CC3CC(C2)CC1C3 +511895,NCCNC(=O)NCC1(N)C2CC3CC(C2)CC1C3,267.21794,[M+H]+,30.0,test,NCCNC(=O)NCC1(N)C2CC3CC(C2)CC1C3 +511896,NCCNC(=O)NCC1(N)C2CC3CC(C2)CC1C3,267.21794,[M+H]+,20.0,test,NCCNC(=O)NCC1(N)C2CC3CC(C2)CC1C3 +511897,CC(N(C)Cc1nnc2CCCCCn21)C(C)(C)O,267.21794,[M+H]+,20.0,test,CC(N(C)Cc1nnc2n1CCCCC2)C(C)(C)O +511898,CC(N(C)Cc1nnc2CCCCCn21)C(C)(C)O,267.21794,[M+H]+,20.0,test,CC(N(C)Cc1nnc2n1CCCCC2)C(C)(C)O +511899,CC(N(C)Cc1nnc2CCCCCn21)C(C)(C)O,267.21794,[M+H]+,60.0,test,CC(N(C)Cc1nnc2n1CCCCC2)C(C)(C)O +511900,CC(N(C)Cc1nnc2CCCCCn21)C(C)(C)O,267.21794,[M+H]+,30.0,test,CC(N(C)Cc1nnc2n1CCCCC2)C(C)(C)O +511901,CC(N(C)Cc1nnc2CCCCCn21)C(C)(C)O,267.21794,[M+H]+,20.0,test,CC(N(C)Cc1nnc2n1CCCCC2)C(C)(C)O +511902,CC(N(C)Cc1nnc2CCCCCn21)C(C)(C)O,267.21794,[M+H]+,60.0,test,CC(N(C)Cc1nnc2n1CCCCC2)C(C)(C)O +511903,CC(N(C)Cc1nnc2CCCCCn21)C(C)(C)O,267.21794,[M+H]+,30.0,test,CC(N(C)Cc1nnc2n1CCCCC2)C(C)(C)O +511904,CC(N(C)Cc1nnc2CCCCCn21)C(C)(C)O,267.21794,[M+H]+,20.0,test,CC(N(C)Cc1nnc2n1CCCCC2)C(C)(C)O +511905,CNC(=O)C1CN(S(=O)(=O)CC(C(C)C)C(C)C)CCO1,321.18425,[M+H]+,20.0,test,CNC(=O)C1CN(S(=O)(=O)CC(C(C)C)C(C)C)CCO1 +511906,CNC(=O)C1CN(S(=O)(=O)CC(C(C)C)C(C)C)CCO1,321.18425,[M+H]+,20.0,test,CNC(=O)C1CN(S(=O)(=O)CC(C(C)C)C(C)C)CCO1 +511907,CNC(=O)C1CN(S(=O)(=O)CC(C(C)C)C(C)C)CCO1,321.18425,[M+H]+,60.0,test,CNC(=O)C1CN(S(=O)(=O)CC(C(C)C)C(C)C)CCO1 +511908,CNC(=O)C1CN(S(=O)(=O)CC(C(C)C)C(C)C)CCO1,321.18425,[M+H]+,30.0,test,CNC(=O)C1CN(S(=O)(=O)CC(C(C)C)C(C)C)CCO1 +511909,CNC(=O)C1CN(S(=O)(=O)CC(C(C)C)C(C)C)CCO1,321.18425,[M+H]+,20.0,test,CNC(=O)C1CN(S(=O)(=O)CC(C(C)C)C(C)C)CCO1 +511910,CNC(=O)C1CN(S(=O)(=O)CC(C(C)C)C(C)C)CCO1,321.18425,[M+H]+,60.0,test,CNC(=O)C1CN(S(=O)(=O)CC(C(C)C)C(C)C)CCO1 +511911,CNC(=O)C1CN(S(=O)(=O)CC(C(C)C)C(C)C)CCO1,321.18425,[M+H]+,30.0,test,CNC(=O)C1CN(S(=O)(=O)CC(C(C)C)C(C)C)CCO1 +511912,CNC(=O)C1CN(S(=O)(=O)CC(C(C)C)C(C)C)CCO1,321.18425,[M+H]+,20.0,test,CNC(=O)C1CN(S(=O)(=O)CC(C(C)C)C(C)C)CCO1 +511913,CC(O)CN(CCN(CC(C)O)CC(C)O)CC(C)O,293.24348,[M+H]+,20.0,test,CC(O)CN(CCN(CC(C)O)CC(C)O)CC(C)O +511914,CC(O)CN(CCN(CC(C)O)CC(C)O)CC(C)O,293.24348,[M+H]+,20.0,test,CC(O)CN(CCN(CC(C)O)CC(C)O)CC(C)O +511915,CC(O)CN(CCN(CC(C)O)CC(C)O)CC(C)O,293.24348,[M+H]+,60.0,test,CC(O)CN(CCN(CC(C)O)CC(C)O)CC(C)O +511916,CC(O)CN(CCN(CC(C)O)CC(C)O)CC(C)O,293.24348,[M+H]+,30.0,test,CC(O)CN(CCN(CC(C)O)CC(C)O)CC(C)O +511917,CC(O)CN(CCN(CC(C)O)CC(C)O)CC(C)O,293.24348,[M+H]+,20.0,test,CC(O)CN(CCN(CC(C)O)CC(C)O)CC(C)O +511918,CC(O)CN(CCN(CC(C)O)CC(C)O)CC(C)O,315.22543,[M+Na]+,45.0,test,CC(O)CN(CCN(CC(C)O)CC(C)O)CC(C)O +511919,CC(O)CN(CCN(CC(C)O)CC(C)O)CC(C)O,315.22543,[M+Na]+,45.0,test,CC(O)CN(CCN(CC(C)O)CC(C)O)CC(C)O +511920,O=C(c1cc(Cl)c(O)c(Cl)c1)N1CS(=O)(=O)c2ccccc21,355.95566,[M-H]-,20.0,test,O=C(c1cc(Cl)c(O)c(Cl)c1)N1CS(=O)(=O)c2ccccc21 +511921,O=C(c1cc(Cl)c(O)c(Cl)c1)N1CS(=O)(=O)c2ccccc21,355.95566,[M-H]-,20.0,test,O=C(c1cc(Cl)c(O)c(Cl)c1)N1CS(=O)(=O)c2ccccc21 +511922,O=C(c1cc(Cl)c(O)c(Cl)c1)N1CS(=O)(=O)c2ccccc21,355.95566,[M-H]-,60.0,test,O=C(c1cc(Cl)c(O)c(Cl)c1)N1CS(=O)(=O)c2ccccc21 +511923,O=C(c1cc(Cl)c(O)c(Cl)c1)N1CS(=O)(=O)c2ccccc21,355.95566,[M-H]-,30.0,test,O=C(c1cc(Cl)c(O)c(Cl)c1)N1CS(=O)(=O)c2ccccc21 +511924,O=C(c1cc(Cl)c(O)c(Cl)c1)N1CS(=O)(=O)c2ccccc21,355.95566,[M-H]-,20.0,test,O=C(c1cc(Cl)c(O)c(Cl)c1)N1CS(=O)(=O)c2ccccc21 +511925,O=C(c1cc(Cl)c(O)c(Cl)c1)N1CS(=O)(=O)c2ccccc21,355.95566,[M-H]-,60.0,test,O=C(c1cc(Cl)c(O)c(Cl)c1)N1CS(=O)(=O)c2ccccc21 +511926,O=C(c1cc(Cl)c(O)c(Cl)c1)N1CS(=O)(=O)c2ccccc21,355.95566,[M-H]-,30.0,test,O=C(c1cc(Cl)c(O)c(Cl)c1)N1CS(=O)(=O)c2ccccc21 +511927,O=C(c1cc(Cl)c(O)c(Cl)c1)N1CS(=O)(=O)c2ccccc21,355.95566,[M-H]-,20.0,test,O=C(c1cc(Cl)c(O)c(Cl)c1)N1CS(=O)(=O)c2ccccc21 +511928,COC(=O)c1cc(C(F)(F)F)nc(SCc2cccs2)c1C#N,359.01303,[M+H]+,30.0,test,COC(=O)c1cc(C(F)(F)F)nc(SCc2cccs2)c1C#N +511929,COC(=O)c1cc(C(F)(F)F)nc(SCc2cccs2)c1C#N,359.01303,[M+H]+,30.0,test,COC(=O)c1cc(C(F)(F)F)nc(SCc2cccs2)c1C#N +511930,COC(=O)c1cc(C(F)(F)F)nc(SCc2cccs2)c1C#N,359.01303,[M+H]+,60.0,test,COC(=O)c1cc(C(F)(F)F)nc(SCc2cccs2)c1C#N +511931,COC(=O)c1cc(C(F)(F)F)nc(SCc2cccs2)c1C#N,359.01303,[M+H]+,20.0,test,COC(=O)c1cc(C(F)(F)F)nc(SCc2cccs2)c1C#N +511932,COC(=O)c1cc(C(F)(F)F)nc(SCc2cccs2)c1C#N,359.01303,[M+H]+,30.0,test,COC(=O)c1cc(C(F)(F)F)nc(SCc2cccs2)c1C#N +511933,O=C(OCc1nc2ccccc2s1)c1cccc(Br)c1,347.96884,[M+H]+,20.0,test,O=C(OCc1nc2ccccc2s1)c1cccc(Br)c1 +511934,O=C(OCc1nc2ccccc2s1)c1cccc(Br)c1,347.96884,[M+H]+,20.0,test,O=C(OCc1nc2ccccc2s1)c1cccc(Br)c1 +511935,O=C(OCc1nc2ccccc2s1)c1cccc(Br)c1,347.96884,[M+H]+,60.0,test,O=C(OCc1nc2ccccc2s1)c1cccc(Br)c1 +511936,O=C(OCc1nc2ccccc2s1)c1cccc(Br)c1,347.96884,[M+H]+,30.0,test,O=C(OCc1nc2ccccc2s1)c1cccc(Br)c1 +511937,O=C(OCc1nc2ccccc2s1)c1cccc(Br)c1,347.96884,[M+H]+,20.0,test,O=C(OCc1nc2ccccc2s1)c1cccc(Br)c1 +511938,Clc1cccc(Nc2nccc(-c3cc(Cl)ncc3)n2)c1,317.03553,[M+H]+,20.0,test,Clc1cccc(Nc2nccc(-c3ccnc(Cl)c3)n2)c1 +511939,Clc1cccc(Nc2nccc(-c3cc(Cl)ncc3)n2)c1,317.03553,[M+H]+,20.0,test,Clc1cccc(Nc2nccc(-c3ccnc(Cl)c3)n2)c1 +511940,Clc1cccc(Nc2nccc(-c3cc(Cl)ncc3)n2)c1,317.03553,[M+H]+,60.0,test,Clc1cccc(Nc2nccc(-c3ccnc(Cl)c3)n2)c1 +511941,Clc1cccc(Nc2nccc(-c3cc(Cl)ncc3)n2)c1,317.03553,[M+H]+,20.0,test,Clc1cccc(Nc2nccc(-c3ccnc(Cl)c3)n2)c1 +511942,Clc1cccc(Nc2nccc(-c3cc(Cl)ncc3)n2)c1,317.03553,[M+H]+,60.0,test,Clc1cccc(Nc2nccc(-c3ccnc(Cl)c3)n2)c1 +511943,Clc1cccc(Nc2nccc(-c3ccnc(Cl)c3)n2)c1,317.03553,[M+H]+,20.0,test,Clc1cccc(Nc2nccc(-c3ccnc(Cl)c3)n2)c1 +511944,Clc1cccc(Nc2nccc(-c3ccnc(Cl)c3)n2)c1,317.03553,[M+H]+,20.0,test,Clc1cccc(Nc2nccc(-c3ccnc(Cl)c3)n2)c1 +511945,Clc1cccc(Nc2nccc(-c3ccnc(Cl)c3)n2)c1,317.03553,[M+H]+,60.0,test,Clc1cccc(Nc2nccc(-c3ccnc(Cl)c3)n2)c1 +511946,Clc1cccc(Nc2nccc(-c3ccnc(Cl)c3)n2)c1,317.03553,[M+H]+,30.0,test,Clc1cccc(Nc2nccc(-c3ccnc(Cl)c3)n2)c1 +511947,Clc1cccc(Nc2nccc(-c3ccnc(Cl)c3)n2)c1,317.03553,[M+H]+,20.0,test,Clc1cccc(Nc2nccc(-c3ccnc(Cl)c3)n2)c1 +511948,Cc1cncc(C(=O)Nc2nc(-c3ccc(F)cc3F)cs2)n1,331.04706,[M-H]-,20.0,test,Cc1cncc(C(=O)Nc2nc(-c3ccc(F)cc3F)cs2)n1 +511949,Cc1cncc(C(=O)Nc2nc(-c3ccc(F)cc3F)cs2)n1,331.04706,[M-H]-,20.0,test,Cc1cncc(C(=O)Nc2nc(-c3ccc(F)cc3F)cs2)n1 +511950,Cc1cncc(C(=O)Nc2nc(-c3ccc(F)cc3F)cs2)n1,331.04706,[M-H]-,45.0,test,Cc1cncc(C(=O)Nc2nc(-c3ccc(F)cc3F)cs2)n1 +511951,Cc1cncc(C(=O)Nc2nc(-c3ccc(F)cc3F)cs2)n1,331.04706,[M-H]-,60.0,test,Cc1cncc(C(=O)Nc2nc(-c3ccc(F)cc3F)cs2)n1 +511952,Cc1cncc(C(=O)Nc2nc(-c3ccc(F)cc3F)cs2)n1,331.04706,[M-H]-,20.0,test,Cc1cncc(C(=O)Nc2nc(-c3ccc(F)cc3F)cs2)n1 +511953,Cc1cncc(C(=O)Nc2nc(-c3ccc(F)cc3F)cs2)n1,333.06161,[M+H]+,20.0,test,Cc1cncc(C(=O)Nc2nc(-c3ccc(F)cc3F)cs2)n1 +511954,Cc1cncc(C(=O)Nc2nc(-c3ccc(F)cc3F)cs2)n1,333.06161,[M+H]+,20.0,test,Cc1cncc(C(=O)Nc2nc(-c3ccc(F)cc3F)cs2)n1 +511955,Cc1cncc(C(=O)Nc2nc(-c3ccc(F)cc3F)cs2)n1,333.06161,[M+H]+,45.0,test,Cc1cncc(C(=O)Nc2nc(-c3ccc(F)cc3F)cs2)n1 +511956,Cc1cncc(C(=O)Nc2nc(-c3ccc(F)cc3F)cs2)n1,333.06161,[M+H]+,60.0,test,Cc1cncc(C(=O)Nc2nc(-c3ccc(F)cc3F)cs2)n1 +511957,Cc1cncc(C(=O)Nc2nc(-c3ccc(F)cc3F)cs2)n1,333.06161,[M+H]+,20.0,test,Cc1cncc(C(=O)Nc2nc(-c3ccc(F)cc3F)cs2)n1 +511958,Cn1cc(NC(=O)c2cc3c(cc2)nccc3)c(C(F)(F)F)n1,321.09577,[M+H]+,20.0,test,Cn1cc(NC(=O)c2ccc3ncccc3c2)c(C(F)(F)F)n1 +511959,Cn1cc(NC(=O)c2cc3c(cc2)nccc3)c(C(F)(F)F)n1,321.09577,[M+H]+,20.0,test,Cn1cc(NC(=O)c2ccc3ncccc3c2)c(C(F)(F)F)n1 +511960,Cn1cc(NC(=O)c2cc3c(cc2)nccc3)c(C(F)(F)F)n1,321.09577,[M+H]+,60.0,test,Cn1cc(NC(=O)c2ccc3ncccc3c2)c(C(F)(F)F)n1 +511961,Cn1cc(NC(=O)c2cc3c(cc2)nccc3)c(C(F)(F)F)n1,321.09577,[M+H]+,20.0,test,Cn1cc(NC(=O)c2ccc3ncccc3c2)c(C(F)(F)F)n1 +511962,Cn1cc(NC(=O)c2cc3c(cc2)nccc3)c(C(F)(F)F)n1,321.09577,[M+H]+,45.0,test,Cn1cc(NC(=O)c2ccc3ncccc3c2)c(C(F)(F)F)n1 +511963,Cn1cc(NC(=O)c2cc3c(cc2)nccc3)c(C(F)(F)F)n1,321.09577,[M+H]+,60.0,test,Cn1cc(NC(=O)c2ccc3ncccc3c2)c(C(F)(F)F)n1 +511964,Cn1cc(NC(=O)c2cc3c(cc2)nccc3)c(C(F)(F)F)n1,321.09577,[M+H]+,20.0,test,Cn1cc(NC(=O)c2ccc3ncccc3c2)c(C(F)(F)F)n1 +511965,Cn1cc(NC(=O)c2cc3c(cc2)nccc3)c(C(F)(F)F)n1,321.09577,[M+H]+,45.0,test,Cn1cc(NC(=O)c2ccc3ncccc3c2)c(C(F)(F)F)n1 +511966,N#Cc1ncccc1N1CC(Oc2ccnc(C(F)(F)F)c2)C1,355.0579,[M+Cl]-,20.0,test,N#Cc1ncccc1N1CC(Oc2ccnc(C(F)(F)F)c2)C1 +511967,N#Cc1ncccc1N1CC(Oc2ccnc(C(F)(F)F)c2)C1,355.0579,[M+Cl]-,20.0,test,N#Cc1ncccc1N1CC(Oc2ccnc(C(F)(F)F)c2)C1 +511968,N#Cc1ncccc1N1CC(Oc2ccnc(C(F)(F)F)c2)C1,355.0579,[M+Cl]-,60.0,test,N#Cc1ncccc1N1CC(Oc2ccnc(C(F)(F)F)c2)C1 +511969,N#Cc1ncccc1N1CC(Oc2ccnc(C(F)(F)F)c2)C1,355.0579,[M+Cl]-,15.0,test,N#Cc1ncccc1N1CC(Oc2ccnc(C(F)(F)F)c2)C1 +511970,N#Cc1ncccc1N1CC(Oc2ccnc(C(F)(F)F)c2)C1,355.0579,[M+Cl]-,20.0,test,N#Cc1ncccc1N1CC(Oc2ccnc(C(F)(F)F)c2)C1 +511971,N#Cc1ncccc1N1CC(Oc2ccnc(C(F)(F)F)c2)C1,365.0867,[M+FA]-,20.0,test,N#Cc1ncccc1N1CC(Oc2ccnc(C(F)(F)F)c2)C1 +511972,N#Cc1ncccc1N1CC(Oc2ccnc(C(F)(F)F)c2)C1,365.0867,[M+FA]-,15.0,test,N#Cc1ncccc1N1CC(Oc2ccnc(C(F)(F)F)c2)C1 +511973,N#Cc1ncccc1N1CC(Oc2ccnc(C(F)(F)F)c2)C1,365.0867,[M+FA]-,15.0,test,N#Cc1ncccc1N1CC(Oc2ccnc(C(F)(F)F)c2)C1 +511974,N#Cc1ncccc1N1CC(Oc2ccnc(C(F)(F)F)c2)C1,365.0867,[M+FA]-,20.0,test,N#Cc1ncccc1N1CC(Oc2ccnc(C(F)(F)F)c2)C1 +511975,N#Cc1ncccc1N1CC(Oc2ccnc(C(F)(F)F)c2)C1,365.0867,[M+FA]-,60.0,test,N#Cc1ncccc1N1CC(Oc2ccnc(C(F)(F)F)c2)C1 +511976,Cc1nc2c(NC(=O)c3cccc(C(F)(F)F)c3)cccn2n1,285.07465,[M+H-2H2O]+,45.0,test,Cc1nc2c(NC(=O)c3cccc(C(F)(F)F)c3)cccn2n1 +511977,Cc1nc2c(NC(=O)c3cccc(C(F)(F)F)c3)cccn2n1,285.07465,[M+H-2H2O]+,45.0,test,Cc1nc2c(NC(=O)c3cccc(C(F)(F)F)c3)cccn2n1 +511978,Cc1nc2c(NC(=O)c3cccc(C(F)(F)F)c3)cccn2n1,285.07465,[M+H-2H2O]+,45.0,test,Cc1nc2c(NC(=O)c3cccc(C(F)(F)F)c3)cccn2n1 +511979,Cc1nc2c(NC(=O)c3cccc(C(F)(F)F)c3)cccn2n1,285.07465,[M+H-2H2O]+,20.0,test,Cc1nc2c(NC(=O)c3cccc(C(F)(F)F)c3)cccn2n1 +511980,Cc1nc2c(NC(=O)c3cccc(C(F)(F)F)c3)cccn2n1,285.07465,[M+H-2H2O]+,60.0,test,Cc1nc2c(NC(=O)c3cccc(C(F)(F)F)c3)cccn2n1 +511981,Cc1nc2c(NC(=O)c3cccc(C(F)(F)F)c3)cccn2n1,321.09577,[M+H]+,20.0,test,Cc1nc2c(NC(=O)c3cccc(C(F)(F)F)c3)cccn2n1 +511982,Cc1nc2c(NC(=O)c3cccc(C(F)(F)F)c3)cccn2n1,321.09577,[M+H]+,20.0,test,Cc1nc2c(NC(=O)c3cccc(C(F)(F)F)c3)cccn2n1 +511983,Cc1nc2c(NC(=O)c3cccc(C(F)(F)F)c3)cccn2n1,321.09577,[M+H]+,30.0,test,Cc1nc2c(NC(=O)c3cccc(C(F)(F)F)c3)cccn2n1 +511984,Cc1nc2c(NC(=O)c3cccc(C(F)(F)F)c3)cccn2n1,321.09577,[M+H]+,60.0,test,Cc1nc2c(NC(=O)c3cccc(C(F)(F)F)c3)cccn2n1 +511985,Cc1nc2c(NC(=O)c3cccc(C(F)(F)F)c3)cccn2n1,321.09577,[M+H]+,15.0,test,Cc1nc2c(NC(=O)c3cccc(C(F)(F)F)c3)cccn2n1 +511986,Cc1nc2c(NC(=O)c3cccc(C(F)(F)F)c3)cccn2n1,321.09577,[M+H]+,20.0,test,Cc1nc2c(NC(=O)c3cccc(C(F)(F)F)c3)cccn2n1 +511987,Cc1nc2c(NC(=O)c3cccc(C(F)(F)F)c3)cccn2n1,321.09577,[M+H]+,60.0,test,Cc1nc2c(NC(=O)c3cccc(C(F)(F)F)c3)cccn2n1 +511988,Cc1nc2c(NC(=O)c3cccc(C(F)(F)F)c3)cccn2n1,321.09577,[M+H]+,20.0,test,Cc1nc2c(NC(=O)c3cccc(C(F)(F)F)c3)cccn2n1 +511989,N#Cc1ncccc1N1CC(Oc2ccnc(C(F)(F)F)c2)C1,321.09577,[M+H]+,20.0,test,N#Cc1ncccc1N1CC(Oc2ccnc(C(F)(F)F)c2)C1 +511990,N#Cc1ncccc1N1CC(Oc2ccnc(C(F)(F)F)c2)C1,321.09577,[M+H]+,20.0,test,N#Cc1ncccc1N1CC(Oc2ccnc(C(F)(F)F)c2)C1 +511991,N#Cc1ncccc1N1CC(Oc2ccnc(C(F)(F)F)c2)C1,321.09577,[M+H]+,60.0,test,N#Cc1ncccc1N1CC(Oc2ccnc(C(F)(F)F)c2)C1 +511992,N#Cc1ncccc1N1CC(Oc2ccnc(C(F)(F)F)c2)C1,321.09577,[M+H]+,30.0,test,N#Cc1ncccc1N1CC(Oc2ccnc(C(F)(F)F)c2)C1 +511993,N#Cc1ncccc1N1CC(Oc2ccnc(C(F)(F)F)c2)C1,321.09577,[M+H]+,20.0,test,N#Cc1ncccc1N1CC(Oc2ccnc(C(F)(F)F)c2)C1 +511994,N#Cc1ncccc1N1CC(Oc2ccnc(C(F)(F)F)c2)C1,321.09577,[M+H]+,60.0,test,N#Cc1ncccc1N1CC(Oc2ccnc(C(F)(F)F)c2)C1 +511995,N#Cc1ncccc1N1CC(Oc2ccnc(C(F)(F)F)c2)C1,321.09577,[M+H]+,20.0,test,N#Cc1ncccc1N1CC(Oc2ccnc(C(F)(F)F)c2)C1 +511996,N#Cc1ncccc1N1CC(Oc2ccnc(C(F)(F)F)c2)C1,321.09577,[M+H]+,30.0,test,N#Cc1ncccc1N1CC(Oc2ccnc(C(F)(F)F)c2)C1 +511997,Cn1/c(=N/N=C/c2ccc(Br)cc2)sc2ccccc21,346.00081,[M+H]+,20.0,test,Cn1/c(=N/N=C/c2ccc(Br)cc2)sc2ccccc21 +511998,Cn1/c(=N/N=C/c2ccc(Br)cc2)sc2ccccc21,346.00081,[M+H]+,20.0,test,Cn1/c(=N/N=C/c2ccc(Br)cc2)sc2ccccc21 +511999,Cn1/c(=N/N=C/c2ccc(Br)cc2)sc2ccccc21,346.00081,[M+H]+,60.0,test,Cn1/c(=N/N=C/c2ccc(Br)cc2)sc2ccccc21 +512000,Cn1/c(=N/N=C/c2ccc(Br)cc2)sc2ccccc21,346.00081,[M+H]+,30.0,test,Cn1/c(=N/N=C/c2ccc(Br)cc2)sc2ccccc21 +512001,Cn1/c(=N/N=C/c2ccc(Br)cc2)sc2ccccc21,346.00081,[M+H]+,20.0,test,Cn1/c(=N/N=C/c2ccc(Br)cc2)sc2ccccc21 +512002,Cn1/c(=N/N=C/c2ccc(Br)cc2)sc2ccccc21,346.00081,[M+H]+,60.0,test,Cn1/c(=N/N=C/c2ccc(Br)cc2)sc2ccccc21 +512003,Cn1/c(=N/N=C/c2ccc(Br)cc2)sc2ccccc21,346.00081,[M+H]+,30.0,test,Cn1/c(=N/N=C/c2ccc(Br)cc2)sc2ccccc21 +512004,Cn1/c(=N/N=C/c2ccc(Br)cc2)sc2ccccc21,346.00081,[M+H]+,20.0,test,Cn1/c(=N/N=C/c2ccc(Br)cc2)sc2ccccc21 +512005,CC(Cc1nc2c(cnn2-c2ccccc2Cl)c(=O)[nH]1)C(F)(F)F,355.0579,[M-H]-,20.0,test,CC(Cc1nc2c(cnn2-c2ccccc2Cl)c(=O)[nH]1)C(F)(F)F +512006,CC(Cc1nc2c(cnn2-c2ccccc2Cl)c(=O)[nH]1)C(F)(F)F,355.0579,[M-H]-,20.0,test,CC(Cc1nc2c(cnn2-c2ccccc2Cl)c(=O)[nH]1)C(F)(F)F +512007,CC(Cc1nc2c(cnn2-c2ccccc2Cl)c(=O)[nH]1)C(F)(F)F,355.0579,[M-H]-,60.0,test,CC(Cc1nc2c(cnn2-c2ccccc2Cl)c(=O)[nH]1)C(F)(F)F +512008,CC(Cc1nc2c(cnn2-c2ccccc2Cl)c(=O)[nH]1)C(F)(F)F,355.0579,[M-H]-,30.0,test,CC(Cc1nc2c(cnn2-c2ccccc2Cl)c(=O)[nH]1)C(F)(F)F +512009,CC(Cc1nc2c(cnn2-c2ccccc2Cl)c(=O)[nH]1)C(F)(F)F,355.0579,[M-H]-,20.0,test,CC(Cc1nc2c(cnn2-c2ccccc2Cl)c(=O)[nH]1)C(F)(F)F +512010,CC(Cc1nc2c(cnn2-c2ccccc2Cl)c(=O)[nH]1)C(F)(F)F,355.0579,[M-H]-,60.0,test,CC(Cc1nc2c(cnn2-c2ccccc2Cl)c(=O)[nH]1)C(F)(F)F +512011,CC(Cc1nc2c(cnn2-c2ccccc2Cl)c(=O)[nH]1)C(F)(F)F,355.0579,[M-H]-,30.0,test,CC(Cc1nc2c(cnn2-c2ccccc2Cl)c(=O)[nH]1)C(F)(F)F +512012,CC(Cc1nc2c(cnn2-c2ccccc2Cl)c(=O)[nH]1)C(F)(F)F,355.0579,[M-H]-,20.0,test,CC(Cc1nc2c(cnn2-c2ccccc2Cl)c(=O)[nH]1)C(F)(F)F +512013,C[C@H](Cc1nc2c(cnn2-c2ccccc2Cl)c(=O)[nH]1)C(F)(F)F,355.0579,[M-H]-,20.0,test,C[C@H](Cc1nc2c(cnn2-c2ccccc2Cl)c(=O)[nH]1)C(F)(F)F +512014,C[C@H](Cc1nc2c(cnn2-c2ccccc2Cl)c(=O)[nH]1)C(F)(F)F,355.0579,[M-H]-,20.0,test,C[C@H](Cc1nc2c(cnn2-c2ccccc2Cl)c(=O)[nH]1)C(F)(F)F +512015,C[C@H](Cc1nc2c(cnn2-c2ccccc2Cl)c(=O)[nH]1)C(F)(F)F,355.0579,[M-H]-,60.0,test,C[C@H](Cc1nc2c(cnn2-c2ccccc2Cl)c(=O)[nH]1)C(F)(F)F +512016,C[C@H](Cc1nc2c(cnn2-c2ccccc2Cl)c(=O)[nH]1)C(F)(F)F,355.0579,[M-H]-,30.0,test,C[C@H](Cc1nc2c(cnn2-c2ccccc2Cl)c(=O)[nH]1)C(F)(F)F +512017,C[C@H](Cc1nc2c(cnn2-c2ccccc2Cl)c(=O)[nH]1)C(F)(F)F,355.0579,[M-H]-,20.0,test,C[C@H](Cc1nc2c(cnn2-c2ccccc2Cl)c(=O)[nH]1)C(F)(F)F +512018,CC(Cc1nc2c(cnn2-c2ccccc2Cl)c(=O)[nH]1)C(F)(F)F,357.07245,[M+H]+,20.0,test,CC(Cc1nc2c(cnn2-c2ccccc2Cl)c(=O)[nH]1)C(F)(F)F +512019,CC(Cc1nc2c(cnn2-c2ccccc2Cl)c(=O)[nH]1)C(F)(F)F,357.07245,[M+H]+,20.0,test,CC(Cc1nc2c(cnn2-c2ccccc2Cl)c(=O)[nH]1)C(F)(F)F +512020,CC(Cc1nc2c(cnn2-c2ccccc2Cl)c(=O)[nH]1)C(F)(F)F,357.07245,[M+H]+,60.0,test,CC(Cc1nc2c(cnn2-c2ccccc2Cl)c(=O)[nH]1)C(F)(F)F +512021,CC(Cc1nc2c(cnn2-c2ccccc2Cl)c(=O)[nH]1)C(F)(F)F,357.07245,[M+H]+,20.0,test,CC(Cc1nc2c(cnn2-c2ccccc2Cl)c(=O)[nH]1)C(F)(F)F +512022,CC(Cc1nc2c(cnn2-c2ccccc2Cl)c(=O)[nH]1)C(F)(F)F,357.07245,[M+H]+,45.0,test,CC(Cc1nc2c(cnn2-c2ccccc2Cl)c(=O)[nH]1)C(F)(F)F +512023,C[C@H](Cc1nc2c(cnn2-c2ccccc2Cl)c(=O)[nH]1)C(F)(F)F,357.07245,[M+H]+,20.0,test,C[C@H](Cc1nc2c(cnn2-c2ccccc2Cl)c(=O)[nH]1)C(F)(F)F +512024,C[C@H](Cc1nc2c(cnn2-c2ccccc2Cl)c(=O)[nH]1)C(F)(F)F,357.07245,[M+H]+,20.0,test,C[C@H](Cc1nc2c(cnn2-c2ccccc2Cl)c(=O)[nH]1)C(F)(F)F +512025,C[C@H](Cc1nc2c(cnn2-c2ccccc2Cl)c(=O)[nH]1)C(F)(F)F,357.07245,[M+H]+,60.0,test,C[C@H](Cc1nc2c(cnn2-c2ccccc2Cl)c(=O)[nH]1)C(F)(F)F +512026,C[C@H](Cc1nc2c(cnn2-c2ccccc2Cl)c(=O)[nH]1)C(F)(F)F,357.07245,[M+H]+,20.0,test,C[C@H](Cc1nc2c(cnn2-c2ccccc2Cl)c(=O)[nH]1)C(F)(F)F +512027,C[C@H](Cc1nc2c(cnn2-c2ccccc2Cl)c(=O)[nH]1)C(F)(F)F,357.07245,[M+H]+,45.0,test,C[C@H](Cc1nc2c(cnn2-c2ccccc2Cl)c(=O)[nH]1)C(F)(F)F +512028,C[C@@H](Cc1nc2c(cnn2-c2ccccc2Cl)c(=O)[nH]1)C(F)(F)F,355.0579,[M-H]-,20.0,test,C[C@@H](Cc1nc2c(cnn2-c2ccccc2Cl)c(=O)[nH]1)C(F)(F)F +512029,C[C@@H](Cc1nc2c(cnn2-c2ccccc2Cl)c(=O)[nH]1)C(F)(F)F,355.0579,[M-H]-,20.0,test,C[C@@H](Cc1nc2c(cnn2-c2ccccc2Cl)c(=O)[nH]1)C(F)(F)F +512030,C[C@@H](Cc1nc2c(cnn2-c2ccccc2Cl)c(=O)[nH]1)C(F)(F)F,355.0579,[M-H]-,60.0,test,C[C@@H](Cc1nc2c(cnn2-c2ccccc2Cl)c(=O)[nH]1)C(F)(F)F +512031,C[C@@H](Cc1nc2c(cnn2-c2ccccc2Cl)c(=O)[nH]1)C(F)(F)F,355.0579,[M-H]-,30.0,test,C[C@@H](Cc1nc2c(cnn2-c2ccccc2Cl)c(=O)[nH]1)C(F)(F)F +512032,C[C@@H](Cc1nc2c(cnn2-c2ccccc2Cl)c(=O)[nH]1)C(F)(F)F,355.0579,[M-H]-,20.0,test,C[C@@H](Cc1nc2c(cnn2-c2ccccc2Cl)c(=O)[nH]1)C(F)(F)F +512033,C[C@@H](Cc1nc2c(cnn2-c2ccccc2Cl)c(=O)[nH]1)C(F)(F)F,355.0579,[M-H]-,60.0,test,C[C@@H](Cc1nc2c(cnn2-c2ccccc2Cl)c(=O)[nH]1)C(F)(F)F +512034,C[C@@H](Cc1nc2c(cnn2-c2ccccc2Cl)c(=O)[nH]1)C(F)(F)F,355.0579,[M-H]-,30.0,test,C[C@@H](Cc1nc2c(cnn2-c2ccccc2Cl)c(=O)[nH]1)C(F)(F)F +512035,C[C@@H](Cc1nc2c(cnn2-c2ccccc2Cl)c(=O)[nH]1)C(F)(F)F,355.0579,[M-H]-,20.0,test,C[C@@H](Cc1nc2c(cnn2-c2ccccc2Cl)c(=O)[nH]1)C(F)(F)F +512036,C[C@@H](Cc1nc2c(cnn2-c2ccccc2Cl)c(=O)[nH]1)C(F)(F)F,357.07245,[M+H]+,20.0,test,C[C@@H](Cc1nc2c(cnn2-c2ccccc2Cl)c(=O)[nH]1)C(F)(F)F +512037,C[C@@H](Cc1nc2c(cnn2-c2ccccc2Cl)c(=O)[nH]1)C(F)(F)F,357.07245,[M+H]+,20.0,test,C[C@@H](Cc1nc2c(cnn2-c2ccccc2Cl)c(=O)[nH]1)C(F)(F)F +512038,C[C@@H](Cc1nc2c(cnn2-c2ccccc2Cl)c(=O)[nH]1)C(F)(F)F,357.07245,[M+H]+,60.0,test,C[C@@H](Cc1nc2c(cnn2-c2ccccc2Cl)c(=O)[nH]1)C(F)(F)F +512039,C[C@@H](Cc1nc2c(cnn2-c2ccccc2Cl)c(=O)[nH]1)C(F)(F)F,357.07245,[M+H]+,20.0,test,C[C@@H](Cc1nc2c(cnn2-c2ccccc2Cl)c(=O)[nH]1)C(F)(F)F +512040,C[C@@H](Cc1nc2c(cnn2-c2ccccc2Cl)c(=O)[nH]1)C(F)(F)F,357.07245,[M+H]+,45.0,test,C[C@@H](Cc1nc2c(cnn2-c2ccccc2Cl)c(=O)[nH]1)C(F)(F)F +512041,O=C(Nc1cnc(-c2ccc(Cl)s2)nc1)N1CC2CC2(C(F)(F)F)C1,387.02997,[M-H]-,20.0,test,O=C(Nc1cnc(-c2ccc(Cl)s2)nc1)N1CC2CC2(C(F)(F)F)C1 +512042,O=C(Nc1cnc(-c2ccc(Cl)s2)nc1)N1CC2CC2(C(F)(F)F)C1,387.02997,[M-H]-,20.0,test,O=C(Nc1cnc(-c2ccc(Cl)s2)nc1)N1CC2CC2(C(F)(F)F)C1 +512043,O=C(Nc1cnc(-c2ccc(Cl)s2)nc1)N1CC2CC2(C(F)(F)F)C1,387.02997,[M-H]-,60.0,test,O=C(Nc1cnc(-c2ccc(Cl)s2)nc1)N1CC2CC2(C(F)(F)F)C1 +512044,O=C(Nc1cnc(-c2ccc(Cl)s2)nc1)N1CC2CC2(C(F)(F)F)C1,387.02997,[M-H]-,20.0,test,O=C(Nc1cnc(-c2ccc(Cl)s2)nc1)N1CC2CC2(C(F)(F)F)C1 +512045,O=C(Nc1cnc(-c2ccc(Cl)s2)nc1)N1CC2CC2(C(F)(F)F)C1,387.02997,[M-H]-,45.0,test,O=C(Nc1cnc(-c2ccc(Cl)s2)nc1)N1CC2CC2(C(F)(F)F)C1 +512046,O=C(Nc1cnc(-c2ccc(Cl)s2)nc1)N1CC2CC2(C(F)(F)F)C1,387.02997,[M-H]-,60.0,test,O=C(Nc1cnc(-c2ccc(Cl)s2)nc1)N1CC2CC2(C(F)(F)F)C1 +512047,O=C(Nc1cnc(-c2ccc(Cl)s2)nc1)N1CC2CC2(C(F)(F)F)C1,387.02997,[M-H]-,20.0,test,O=C(Nc1cnc(-c2ccc(Cl)s2)nc1)N1CC2CC2(C(F)(F)F)C1 +512048,O=C(Nc1cnc(-c2ccc(Cl)s2)nc1)N1CC2CC2(C(F)(F)F)C1,387.02997,[M-H]-,45.0,test,O=C(Nc1cnc(-c2ccc(Cl)s2)nc1)N1CC2CC2(C(F)(F)F)C1 +512049,O=C(Nc1cnc(-c2ccc(Cl)s2)nc1)N1CC2CC2(C(F)(F)F)C1,423.00664,[M+Cl]-,20.0,test,O=C(Nc1cnc(-c2ccc(Cl)s2)nc1)N1CC2CC2(C(F)(F)F)C1 +512050,O=C(Nc1cnc(-c2ccc(Cl)s2)nc1)N1CC2CC2(C(F)(F)F)C1,423.00664,[M+Cl]-,60.0,test,O=C(Nc1cnc(-c2ccc(Cl)s2)nc1)N1CC2CC2(C(F)(F)F)C1 +512051,O=C(Nc1cnc(-c2ccc(Cl)s2)nc1)N1CC2CC2(C(F)(F)F)C1,423.00664,[M+Cl]-,20.0,test,O=C(Nc1cnc(-c2ccc(Cl)s2)nc1)N1CC2CC2(C(F)(F)F)C1 +512052,O=C(Nc1cnc(-c2ccc(Cl)s2)nc1)N1CC2CC2(C(F)(F)F)C1,389.04452,[M+H]+,30.0,test,O=C(Nc1cnc(-c2ccc(Cl)s2)nc1)N1CC2CC2(C(F)(F)F)C1 +512053,O=C(Nc1cnc(-c2ccc(Cl)s2)nc1)N1CC2CC2(C(F)(F)F)C1,389.04452,[M+H]+,30.0,test,O=C(Nc1cnc(-c2ccc(Cl)s2)nc1)N1CC2CC2(C(F)(F)F)C1 +512054,O=C(Nc1cnc(-c2ccc(Cl)s2)nc1)N1CC2CC2(C(F)(F)F)C1,389.04452,[M+H]+,20.0,test,O=C(Nc1cnc(-c2ccc(Cl)s2)nc1)N1CC2CC2(C(F)(F)F)C1 +512055,O=C(Nc1cnc(-c2ccc(Cl)s2)nc1)N1CC2CC2(C(F)(F)F)C1,389.04452,[M+H]+,60.0,test,O=C(Nc1cnc(-c2ccc(Cl)s2)nc1)N1CC2CC2(C(F)(F)F)C1 +512056,O=C(Nc1cnc(-c2ccc(Cl)s2)nc1)N1CC2CC2(C(F)(F)F)C1,389.04452,[M+H]+,30.0,test,O=C(Nc1cnc(-c2ccc(Cl)s2)nc1)N1CC2CC2(C(F)(F)F)C1 +512057,O=C(Nc1cnc(-c2ccc(Cl)s2)nc1)N1CC2CC2(C(F)(F)F)C1,389.04452,[M+H]+,20.0,test,O=C(Nc1cnc(-c2ccc(Cl)s2)nc1)N1CC2CC2(C(F)(F)F)C1 +512058,O=C(Nc1cnc(-c2ccc(Cl)s2)nc1)N1CC2CC2(C(F)(F)F)C1,389.04452,[M+H]+,60.0,test,O=C(Nc1cnc(-c2ccc(Cl)s2)nc1)N1CC2CC2(C(F)(F)F)C1 +512059,O=C(Nc1cnc(-c2ccc(Cl)s2)nc1)N1CC2CC2(C(F)(F)F)C1,389.04452,[M+H]+,30.0,test,O=C(Nc1cnc(-c2ccc(Cl)s2)nc1)N1CC2CC2(C(F)(F)F)C1 +512060,O=C(CSc1ccc(Cl)cc1)Nc1ccc2c(c1)OCO2,320.01537,[M-H]-,20.0,test,O=C(CSc1ccc(Cl)cc1)Nc1ccc2c(c1)OCO2 +512061,O=C(CSc1ccc(Cl)cc1)Nc1ccc2c(c1)OCO2,320.01537,[M-H]-,20.0,test,O=C(CSc1ccc(Cl)cc1)Nc1ccc2c(c1)OCO2 +512062,O=C(CSc1ccc(Cl)cc1)Nc1ccc2c(c1)OCO2,320.01537,[M-H]-,60.0,test,O=C(CSc1ccc(Cl)cc1)Nc1ccc2c(c1)OCO2 +512063,O=C(CSc1ccc(Cl)cc1)Nc1ccc2c(c1)OCO2,320.01537,[M-H]-,30.0,test,O=C(CSc1ccc(Cl)cc1)Nc1ccc2c(c1)OCO2 +512064,O=C(CSc1ccc(Cl)cc1)Nc1ccc2c(c1)OCO2,320.01537,[M-H]-,20.0,test,O=C(CSc1ccc(Cl)cc1)Nc1ccc2c(c1)OCO2 +512065,O=C(CSc1ccc(Cl)cc1)Nc1ccc2c(c1)OCO2,320.01537,[M-H]-,30.0,test,O=C(CSc1ccc(Cl)cc1)Nc1ccc2c(c1)OCO2 +512066,O=C(CSc1ccc(Cl)cc1)Nc1ccc2c(c1)OCO2,320.01537,[M-H]-,20.0,test,O=C(CSc1ccc(Cl)cc1)Nc1ccc2c(c1)OCO2 +512067,O=C(CSc1ccc(Cl)cc1)Nc1ccc2c(c1)OCO2,320.01537,[M-H]-,60.0,test,O=C(CSc1ccc(Cl)cc1)Nc1ccc2c(c1)OCO2 +512068,O=C(CSc1ccc(Cl)cc1)Nc1ccc2c(c1)OCO2,355.99204,[M+Cl]-,20.0,test,O=C(CSc1ccc(Cl)cc1)Nc1ccc2c(c1)OCO2 +512069,O=C(CSc1ccc(Cl)cc1)Nc1ccc2c(c1)OCO2,355.99204,[M+Cl]-,20.0,test,O=C(CSc1ccc(Cl)cc1)Nc1ccc2c(c1)OCO2 +512070,O=C(CSc1ccc(Cl)cc1)Nc1ccc2c(c1)OCO2,355.99204,[M+Cl]-,60.0,test,O=C(CSc1ccc(Cl)cc1)Nc1ccc2c(c1)OCO2 +512071,O=C(CSc1ccc(Cl)cc1)Nc1ccc2c(c1)OCO2,355.99204,[M+Cl]-,15.0,test,O=C(CSc1ccc(Cl)cc1)Nc1ccc2c(c1)OCO2 +512072,O=C(CSc1ccc(Cl)cc1)Nc1ccc2c(c1)OCO2,366.02084,[M+FA]-,20.0,test,O=C(CSc1ccc(Cl)cc1)Nc1ccc2c(c1)OCO2 +512073,O=C(CSc1ccc(Cl)cc1)Nc1ccc2c(c1)OCO2,366.02084,[M+FA]-,20.0,test,O=C(CSc1ccc(Cl)cc1)Nc1ccc2c(c1)OCO2 +512074,O=C(CSc1ccc(Cl)cc1)Nc1ccc2c(c1)OCO2,366.02084,[M+FA]-,60.0,test,O=C(CSc1ccc(Cl)cc1)Nc1ccc2c(c1)OCO2 +512075,O=C(CSc1ccc(Cl)cc1)Nc1ccc2c(c1)OCO2,366.02084,[M+FA]-,15.0,test,O=C(CSc1ccc(Cl)cc1)Nc1ccc2c(c1)OCO2 +512076,O=C(CSc1ccc(Cl)cc1)Nc1ccc2c(c1)OCO2,366.02084,[M+FA]-,20.0,test,O=C(CSc1ccc(Cl)cc1)Nc1ccc2c(c1)OCO2 +512077,O=C(CSc1ccc(Cl)cc1)Nc1ccc2c(c1)OCO2,322.02992,[M+H]+,20.0,test,O=C(CSc1ccc(Cl)cc1)Nc1ccc2c(c1)OCO2 +512078,O=C(CSc1ccc(Cl)cc1)Nc1ccc2c(c1)OCO2,322.02992,[M+H]+,20.0,test,O=C(CSc1ccc(Cl)cc1)Nc1ccc2c(c1)OCO2 +512079,O=C(CSc1ccc(Cl)cc1)Nc1ccc2c(c1)OCO2,322.02992,[M+H]+,60.0,test,O=C(CSc1ccc(Cl)cc1)Nc1ccc2c(c1)OCO2 +512080,O=C(CSc1ccc(Cl)cc1)Nc1ccc2c(c1)OCO2,322.02992,[M+H]+,30.0,test,O=C(CSc1ccc(Cl)cc1)Nc1ccc2c(c1)OCO2 +512081,O=C(CSc1ccc(Cl)cc1)Nc1ccc2c(c1)OCO2,322.02992,[M+H]+,20.0,test,O=C(CSc1ccc(Cl)cc1)Nc1ccc2c(c1)OCO2 +512082,Cc1c2NC(=O)C(O)(CC(=O)c3ccco3)c2c(Cl)cc1,304.03821,[M-H]-,20.0,test,Cc1ccc(Cl)c2c1NC(=O)C2(O)CC(=O)c1ccco1 +512083,Cc1c2NC(=O)C(O)(CC(=O)c3ccco3)c2c(Cl)cc1,304.03821,[M-H]-,20.0,test,Cc1ccc(Cl)c2c1NC(=O)C2(O)CC(=O)c1ccco1 +512084,Cc1c2NC(=O)C(O)(CC(=O)c3ccco3)c2c(Cl)cc1,304.03821,[M-H]-,15.0,test,Cc1ccc(Cl)c2c1NC(=O)C2(O)CC(=O)c1ccco1 +512085,Cc1c2NC(=O)C(O)(CC(=O)c3ccco3)c2c(Cl)cc1,304.03821,[M-H]-,20.0,test,Cc1ccc(Cl)c2c1NC(=O)C2(O)CC(=O)c1ccco1 +512086,O=C(O)c1cc(NCc2ccc3c(c2)OCO3)ccc1Cl,304.03821,[M-H]-,15.0,test,O=C(O)c1cc(NCc2ccc3c(c2)OCO3)ccc1Cl +512087,O=C(O)c1cc(NCc2ccc3c(c2)OCO3)ccc1Cl,304.03821,[M-H]-,20.0,test,O=C(O)c1cc(NCc2ccc3c(c2)OCO3)ccc1Cl +512088,O=C(O)c1cc(NCc2ccc3c(c2)OCO3)ccc1Cl,304.03821,[M-H]-,15.0,test,O=C(O)c1cc(NCc2ccc3c(c2)OCO3)ccc1Cl +512089,Cc1ccc(Cl)c2c1NC(=O)C2(O)CC(=O)c1ccco1,306.05276,[M+H]+,20.0,test,Cc1ccc(Cl)c2c1NC(=O)C2(O)CC(=O)c1ccco1 +512090,Cc1ccc(Cl)c2c1NC(=O)C2(O)CC(=O)c1ccco1,306.05276,[M+H]+,20.0,test,Cc1ccc(Cl)c2c1NC(=O)C2(O)CC(=O)c1ccco1 +512091,Cc1ccc(Cl)c2c1NC(=O)C2(O)CC(=O)c1ccco1,306.05276,[M+H]+,60.0,test,Cc1ccc(Cl)c2c1NC(=O)C2(O)CC(=O)c1ccco1 +512092,Cc1ccc(Cl)c2c1NC(=O)C2(O)CC(=O)c1ccco1,306.05276,[M+H]+,15.0,test,Cc1ccc(Cl)c2c1NC(=O)C2(O)CC(=O)c1ccco1 +512093,Cc1ccc(Cl)c2c1NC(=O)C2(O)CC(=O)c1ccco1,306.05276,[M+H]+,20.0,test,Cc1ccc(Cl)c2c1NC(=O)C2(O)CC(=O)c1ccco1 +512094,O=C(O)c1cc(NCc2ccc3c(c2)OCO3)ccc1Cl,306.05276,[M+H]+,45.0,test,O=C(O)c1cc(NCc2ccc3c(c2)OCO3)ccc1Cl +512095,O=C(O)c1cc(NCc2ccc3c(c2)OCO3)ccc1Cl,306.05276,[M+H]+,45.0,test,O=C(O)c1cc(NCc2ccc3c(c2)OCO3)ccc1Cl +512096,O=C(O)c1cc(NCc2ccc3c(c2)OCO3)ccc1Cl,306.05276,[M+H]+,45.0,test,O=C(O)c1cc(NCc2ccc3c(c2)OCO3)ccc1Cl +512097,O=C(O)c1cc(NCc2ccc3c(c2)OCO3)ccc1Cl,306.05276,[M+H]+,20.0,test,O=C(O)c1cc(NCc2ccc3c(c2)OCO3)ccc1Cl +512098,O=C(O)c1cc(NCc2ccc3c(c2)OCO3)ccc1Cl,306.05276,[M+H]+,60.0,test,O=C(O)c1cc(NCc2ccc3c(c2)OCO3)ccc1Cl +512099,O=C(O)c1nn(-c2ccc(F)cc2F)c2c1[C@@H]1CC[C@H]2C1,291.09396,[M+H]+,20.0,test,O=C(O)c1nn(-c2ccc(F)cc2F)c2c1[C@@H]1CC[C@H]2C1 +512100,O=C(O)c1nn(-c2ccc(F)cc2F)c2c1[C@@H]1CC[C@H]2C1,291.09396,[M+H]+,20.0,test,O=C(O)c1nn(-c2ccc(F)cc2F)c2c1[C@@H]1CC[C@H]2C1 +512101,O=C(O)c1nn(-c2ccc(F)cc2F)c2c1[C@@H]1CC[C@H]2C1,291.09396,[M+H]+,60.0,test,O=C(O)c1nn(-c2ccc(F)cc2F)c2c1[C@@H]1CC[C@H]2C1 +512102,O=C(O)c1nn(-c2ccc(F)cc2F)c2c1[C@@H]1CC[C@H]2C1,291.09396,[M+H]+,20.0,test,O=C(O)c1nn(-c2ccc(F)cc2F)c2c1[C@@H]1CC[C@H]2C1 +512103,O=C(O)c1nn(-c2ccc(F)cc2F)c2c1[C@@H]1CC[C@H]2C1,291.09396,[M+H]+,60.0,test,O=C(O)c1nn(-c2ccc(F)cc2F)c2c1[C@@H]1CC[C@H]2C1 +512104,O=C(O)c1nn(-c2ccc(F)cc2F)c2c1C1CCC2C1,291.09396,[M+H]+,20.0,test,O=C(O)c1nn(-c2ccc(F)cc2F)c2c1C1CCC2C1 +512105,O=C(O)c1nn(-c2ccc(F)cc2F)c2c1C1CCC2C1,291.09396,[M+H]+,20.0,test,O=C(O)c1nn(-c2ccc(F)cc2F)c2c1C1CCC2C1 +512106,O=C(O)c1nn(-c2ccc(F)cc2F)c2c1C1CCC2C1,291.09396,[M+H]+,60.0,test,O=C(O)c1nn(-c2ccc(F)cc2F)c2c1C1CCC2C1 +512107,O=C(O)c1nn(-c2ccc(F)cc2F)c2c1C1CCC2C1,291.09396,[M+H]+,20.0,test,O=C(O)c1nn(-c2ccc(F)cc2F)c2c1C1CCC2C1 +512108,O=C(O)c1nn(-c2ccc(F)cc2F)c2c1C1CCC2C1,291.09396,[M+H]+,20.0,test,O=C(O)c1nn(-c2ccc(F)cc2F)c2c1C1CCC2C1 +512109,O=C(O)c1nn(-c2ccc(F)cc2F)c2c1C1CCC2C1,291.09396,[M+H]+,60.0,test,O=C(O)c1nn(-c2ccc(F)cc2F)c2c1C1CCC2C1 +512110,Fc1cc(F)cc(NC(=S)NCc2ccc3c(c2)OCO3)c1,321.05148,[M-H]-,20.0,test,Fc1cc(F)cc(NC(=S)NCc2ccc3c(c2)OCO3)c1 +512111,Fc1cc(F)cc(NC(=S)NCc2ccc3c(c2)OCO3)c1,321.05148,[M-H]-,20.0,test,Fc1cc(F)cc(NC(=S)NCc2ccc3c(c2)OCO3)c1 +512112,Fc1cc(F)cc(NC(=S)NCc2ccc3c(c2)OCO3)c1,321.05148,[M-H]-,60.0,test,Fc1cc(F)cc(NC(=S)NCc2ccc3c(c2)OCO3)c1 +512113,Fc1cc(F)cc(NC(=S)NCc2ccc3c(c2)OCO3)c1,321.05148,[M-H]-,30.0,test,Fc1cc(F)cc(NC(=S)NCc2ccc3c(c2)OCO3)c1 +512114,Fc1cc(F)cc(NC(=S)NCc2ccc3c(c2)OCO3)c1,321.05148,[M-H]-,20.0,test,Fc1cc(F)cc(NC(=S)NCc2ccc3c(c2)OCO3)c1 +512115,Fc1cc(F)cc(NC(=S)NCc2ccc3c(c2)OCO3)c1,321.05148,[M-H]-,20.0,test,Fc1cc(F)cc(NC(=S)NCc2ccc3c(c2)OCO3)c1 +512116,Fc1cc(F)cc(NC(=S)NCc2ccc3c(c2)OCO3)c1,321.05148,[M-H]-,30.0,test,Fc1cc(F)cc(NC(=S)NCc2ccc3c(c2)OCO3)c1 +512117,Fc1cc(F)cc(NC(=S)NCc2ccc3c(c2)OCO3)c1,321.05148,[M-H]-,60.0,test,Fc1cc(F)cc(NC(=S)NCc2ccc3c(c2)OCO3)c1 +512118,Fc1cc(F)cc(NC(=S)NCc2ccc3c(c2)OCO3)c1,357.02816,[M+Cl]-,20.0,test,Fc1cc(F)cc(NC(=S)NCc2ccc3c(c2)OCO3)c1 +512119,Fc1cc(F)cc(NC(=S)NCc2ccc3c(c2)OCO3)c1,357.02816,[M+Cl]-,20.0,test,Fc1cc(F)cc(NC(=S)NCc2ccc3c(c2)OCO3)c1 +512120,Fc1cc(F)cc(NC(=S)NCc2ccc3c(c2)OCO3)c1,357.02816,[M+Cl]-,60.0,test,Fc1cc(F)cc(NC(=S)NCc2ccc3c(c2)OCO3)c1 +512121,Fc1cc(F)cc(NC(=S)NCc2ccc3c(c2)OCO3)c1,357.02816,[M+Cl]-,15.0,test,Fc1cc(F)cc(NC(=S)NCc2ccc3c(c2)OCO3)c1 +512122,Fc1cc(F)cc(NC(=S)NCc2ccc3c(c2)OCO3)c1,357.02816,[M+Cl]-,20.0,test,Fc1cc(F)cc(NC(=S)NCc2ccc3c(c2)OCO3)c1 +512123,Fc1cc(F)cc(NC(=S)NCc2ccc3c(c2)OCO3)c1,357.02816,[M+Cl]-,15.0,test,Fc1cc(F)cc(NC(=S)NCc2ccc3c(c2)OCO3)c1 +512124,Fc1cc(F)cc(NC(=S)NCc2ccc3c(c2)OCO3)c1,357.02816,[M+Cl]-,20.0,test,Fc1cc(F)cc(NC(=S)NCc2ccc3c(c2)OCO3)c1 +512125,Fc1cc(F)cc(NC(=S)NCc2ccc3c(c2)OCO3)c1,357.02816,[M+Cl]-,60.0,test,Fc1cc(F)cc(NC(=S)NCc2ccc3c(c2)OCO3)c1 +512126,Fc1cc(F)cc(NC(=S)NCc2ccc3c(c2)OCO3)c1,367.05696,[M+FA]-,20.0,test,Fc1cc(F)cc(NC(=S)NCc2ccc3c(c2)OCO3)c1 +512127,Fc1cc(F)cc(NC(=S)NCc2ccc3c(c2)OCO3)c1,367.05696,[M+FA]-,20.0,test,Fc1cc(F)cc(NC(=S)NCc2ccc3c(c2)OCO3)c1 +512128,Fc1cc(F)cc(NC(=S)NCc2ccc3c(c2)OCO3)c1,367.05696,[M+FA]-,60.0,test,Fc1cc(F)cc(NC(=S)NCc2ccc3c(c2)OCO3)c1 +512129,Fc1cc(F)cc(NC(=S)NCc2ccc3c(c2)OCO3)c1,367.05696,[M+FA]-,15.0,test,Fc1cc(F)cc(NC(=S)NCc2ccc3c(c2)OCO3)c1 +512130,Fc1cc(F)cc(NC(=S)NCc2ccc3c(c2)OCO3)c1,367.05696,[M+FA]-,20.0,test,Fc1cc(F)cc(NC(=S)NCc2ccc3c(c2)OCO3)c1 +512131,Cc1sc(NC(=O)COc2ccc(F)cc2F)c(C#N)c1C,321.05148,[M-H]-,20.0,test,Cc1sc(NC(=O)COc2ccc(F)cc2F)c(C#N)c1C +512132,Cc1sc(NC(=O)COc2ccc(F)cc2F)c(C#N)c1C,321.05148,[M-H]-,20.0,test,Cc1sc(NC(=O)COc2ccc(F)cc2F)c(C#N)c1C +512133,Cc1sc(NC(=O)COc2ccc(F)cc2F)c(C#N)c1C,321.05148,[M-H]-,60.0,test,Cc1sc(NC(=O)COc2ccc(F)cc2F)c(C#N)c1C +512134,Cc1sc(NC(=O)COc2ccc(F)cc2F)c(C#N)c1C,321.05148,[M-H]-,30.0,test,Cc1sc(NC(=O)COc2ccc(F)cc2F)c(C#N)c1C +512135,Cc1sc(NC(=O)COc2ccc(F)cc2F)c(C#N)c1C,321.05148,[M-H]-,20.0,test,Cc1sc(NC(=O)COc2ccc(F)cc2F)c(C#N)c1C +512136,Cc1sc(NC(=O)COc2ccc(F)cc2F)c(C#N)c1C,321.05148,[M-H]-,60.0,test,Cc1sc(NC(=O)COc2ccc(F)cc2F)c(C#N)c1C +512137,Cc1sc(NC(=O)COc2ccc(F)cc2F)c(C#N)c1C,321.05148,[M-H]-,30.0,test,Cc1sc(NC(=O)COc2ccc(F)cc2F)c(C#N)c1C +512138,Cc1sc(NC(=O)COc2ccc(F)cc2F)c(C#N)c1C,321.05148,[M-H]-,20.0,test,Cc1sc(NC(=O)COc2ccc(F)cc2F)c(C#N)c1C +512139,Fc1cc(F)cc(NC(=S)NCc2ccc3c(c2)OCO3)c1,323.06603,[M+H]+,20.0,test,Fc1cc(F)cc(NC(=S)NCc2ccc3c(c2)OCO3)c1 +512140,Fc1cc(F)cc(NC(=S)NCc2ccc3c(c2)OCO3)c1,323.06603,[M+H]+,20.0,test,Fc1cc(F)cc(NC(=S)NCc2ccc3c(c2)OCO3)c1 +512141,Fc1cc(F)cc(NC(=S)NCc2ccc3c(c2)OCO3)c1,323.06603,[M+H]+,60.0,test,Fc1cc(F)cc(NC(=S)NCc2ccc3c(c2)OCO3)c1 +512142,Fc1cc(F)cc(NC(=S)NCc2ccc3c(c2)OCO3)c1,323.06603,[M+H]+,15.0,test,Fc1cc(F)cc(NC(=S)NCc2ccc3c(c2)OCO3)c1 +512143,Fc1cc(F)cc(NC(=S)NCc2ccc3c(c2)OCO3)c1,323.06603,[M+H]+,20.0,test,Fc1cc(F)cc(NC(=S)NCc2ccc3c(c2)OCO3)c1 +512144,O=S(=O)(Nc1ccc(Cn2cncn2)cc1)c1cc(F)cc(F)c1,349.05763,[M-H]-,20.0,test,O=S(=O)(Nc1ccc(Cn2cncn2)cc1)c1cc(F)cc(F)c1 +512145,O=S(=O)(Nc1ccc(Cn2cncn2)cc1)c1cc(F)cc(F)c1,349.05763,[M-H]-,60.0,test,O=S(=O)(Nc1ccc(Cn2cncn2)cc1)c1cc(F)cc(F)c1 +512146,O=S(=O)(Nc1ccc(Cn2cncn2)cc1)c1cc(F)cc(F)c1,349.05763,[M-H]-,30.0,test,O=S(=O)(Nc1ccc(Cn2cncn2)cc1)c1cc(F)cc(F)c1 +512147,O=S(=O)(Nc1ccc(Cn2cncn2)cc1)c1cc(F)cc(F)c1,349.05763,[M-H]-,20.0,test,O=S(=O)(Nc1ccc(Cn2cncn2)cc1)c1cc(F)cc(F)c1 +512148,O=S(=O)(Nc1ccc(Cn2cncn2)cc1)c1cc(F)cc(F)c1,349.05763,[M-H]-,60.0,test,O=S(=O)(Nc1ccc(Cn2cncn2)cc1)c1cc(F)cc(F)c1 +512149,O=S(=O)(Nc1ccc(Cn2cncn2)cc1)c1cc(F)cc(F)c1,349.05763,[M-H]-,30.0,test,O=S(=O)(Nc1ccc(Cn2cncn2)cc1)c1cc(F)cc(F)c1 +512150,O=S(=O)(Nc1ccc(Cn2cncn2)cc1)c1cc(F)cc(F)c1,349.05763,[M-H]-,20.0,test,O=S(=O)(Nc1ccc(Cn2cncn2)cc1)c1cc(F)cc(F)c1 +512151,O=S(=O)(Nc1ccc(Cn2cncn2)cc1)c1cc(F)cc(F)c1,351.07218,[M+H]+,20.0,test,O=S(=O)(Nc1ccc(Cn2cncn2)cc1)c1cc(F)cc(F)c1 +512152,O=S(=O)(Nc1ccc(Cn2cncn2)cc1)c1cc(F)cc(F)c1,351.07218,[M+H]+,20.0,test,O=S(=O)(Nc1ccc(Cn2cncn2)cc1)c1cc(F)cc(F)c1 +512153,O=S(=O)(Nc1ccc(Cn2cncn2)cc1)c1cc(F)cc(F)c1,351.07218,[M+H]+,60.0,test,O=S(=O)(Nc1ccc(Cn2cncn2)cc1)c1cc(F)cc(F)c1 +512154,O=S(=O)(Nc1ccc(Cn2cncn2)cc1)c1cc(F)cc(F)c1,351.07218,[M+H]+,15.0,test,O=S(=O)(Nc1ccc(Cn2cncn2)cc1)c1cc(F)cc(F)c1 +512155,O=S(=O)(Nc1ccc(Cn2cncn2)cc1)c1cc(F)cc(F)c1,351.07218,[M+H]+,20.0,test,O=S(=O)(Nc1ccc(Cn2cncn2)cc1)c1cc(F)cc(F)c1 +512156,CSC1(C(=O)Nc2cc3c(cc2)oc(C(F)(F)F)cc3=O)CC1,344.05627,[M+H]+,20.0,test,CSC1(C(=O)Nc2ccc3oc(C(F)(F)F)cc(=O)c3c2)CC1 +512157,CSC1(C(=O)Nc2cc3c(cc2)oc(C(F)(F)F)cc3=O)CC1,344.05627,[M+H]+,20.0,test,CSC1(C(=O)Nc2ccc3oc(C(F)(F)F)cc(=O)c3c2)CC1 +512158,CSC1(C(=O)Nc2cc3c(cc2)oc(C(F)(F)F)cc3=O)CC1,344.05627,[M+H]+,60.0,test,CSC1(C(=O)Nc2ccc3oc(C(F)(F)F)cc(=O)c3c2)CC1 +512159,CSC1(C(=O)Nc2cc3c(cc2)oc(C(F)(F)F)cc3=O)CC1,344.05627,[M+H]+,30.0,test,CSC1(C(=O)Nc2ccc3oc(C(F)(F)F)cc(=O)c3c2)CC1 +512160,CSC1(C(=O)Nc2cc3c(cc2)oc(C(F)(F)F)cc3=O)CC1,344.05627,[M+H]+,20.0,test,CSC1(C(=O)Nc2ccc3oc(C(F)(F)F)cc(=O)c3c2)CC1 +512161,N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)cc2)c(I)c1)C(=O)O,649.78278,[M-H]-,20.0,test,N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O +512162,N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)cc2)c(I)c1)C(=O)O,649.78278,[M-H]-,20.0,test,N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O +512163,N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)cc2)c(I)c1)C(=O)O,649.78278,[M-H]-,60.0,test,N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O +512164,N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)cc2)c(I)c1)C(=O)O,649.78278,[M-H]-,30.0,test,N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O +512165,N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)cc2)c(I)c1)C(=O)O,649.78278,[M-H]-,20.0,test,N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O +512166,N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)cc2)c(I)c1)C(=O)O,649.78278,[M-H]-,60.0,test,N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O +512167,N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)cc2)c(I)c1)C(=O)O,649.78278,[M-H]-,30.0,test,N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O +512168,N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)cc2)c(I)c1)C(=O)O,649.78278,[M-H]-,20.0,test,N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O +512169,N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)cc2)c(I)c1)C(=O)O,685.75945,[M+Cl]-,20.0,test,N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O +512170,N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)cc2)c(I)c1)C(=O)O,685.75945,[M+Cl]-,20.0,test,N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O +512171,N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)cc2)c(I)c1)C(=O)O,685.75945,[M+Cl]-,60.0,test,N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O +512172,N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)cc2)c(I)c1)C(=O)O,685.75945,[M+Cl]-,15.0,test,N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O +512173,N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)cc2)c(I)c1)C(=O)O,685.75945,[M+Cl]-,20.0,test,N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O +512174,N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)cc2)c(I)c1)C(=O)O,695.78825,[M+FA]-,20.0,test,N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O +512175,N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)cc2)c(I)c1)C(=O)O,695.78825,[M+FA]-,20.0,test,N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O +512176,N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)cc2)c(I)c1)C(=O)O,695.78825,[M+FA]-,60.0,test,N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O +512177,N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)cc2)c(I)c1)C(=O)O,695.78825,[M+FA]-,15.0,test,N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O +512178,N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)cc2)c(I)c1)C(=O)O,695.78825,[M+FA]-,20.0,test,N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O +512179,N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)cc2)c(I)c1)C(=O)O,649.78278,[M-H]-,20.0,test,N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O +512180,N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)cc2)c(I)c1)C(=O)O,649.78278,[M-H]-,20.0,test,N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O +512181,N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)cc2)c(I)c1)C(=O)O,649.78278,[M-H]-,30.0,test,N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O +512182,N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)cc2)c(I)c1)C(=O)O,649.78278,[M-H]-,20.0,test,N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O +512183,N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)cc2)c(I)c1)C(=O)O,649.78278,[M-H]-,20.0,test,N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O +512184,N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)cc2)c(I)c1)C(=O)O,695.78825,[M+FA]-,20.0,test,N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O +512185,N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)cc2)c(I)c1)C(=O)O,695.78825,[M+FA]-,20.0,test,N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O +512186,N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)cc2)c(I)c1)C(=O)O,695.78825,[M+FA]-,60.0,test,N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O +512187,N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)cc2)c(I)c1)C(=O)O,695.78825,[M+FA]-,15.0,test,N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O +512188,N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)cc2)c(I)c1)C(=O)O,695.78825,[M+FA]-,20.0,test,N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O +512189,N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)cc2)c(I)c1)C(=O)O,651.79733,[M+H]+,20.0,test,N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O +512190,N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)cc2)c(I)c1)C(=O)O,651.79733,[M+H]+,20.0,test,N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O +512191,N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)cc2)c(I)c1)C(=O)O,651.79733,[M+H]+,60.0,test,N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O +512192,N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)cc2)c(I)c1)C(=O)O,651.79733,[M+H]+,30.0,test,N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O +512193,N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)cc2)c(I)c1)C(=O)O,651.79733,[M+H]+,60.0,test,N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O +512194,N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)cc2)c(I)c1)C(=O)O,651.79733,[M+H]+,30.0,test,N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O +512195,N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)cc2)c(I)c1)C(=O)O,651.79733,[M+H]+,20.0,test,N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O +512196,N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)cc2)c(I)c1)C(=O)O,651.79733,[M+H]+,20.0,test,N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O +512197,N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)cc2)c(I)c1)C(=O)O,651.79733,[M+H]+,60.0,test,N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O +512198,N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)cc2)c(I)c1)C(=O)O,651.79733,[M+H]+,30.0,test,N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O +512199,N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)cc2)c(I)c1)C(=O)O,651.79733,[M+H]+,60.0,test,N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O +512200,N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)cc2)c(I)c1)C(=O)O,651.79733,[M+H]+,30.0,test,N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O +512201,N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)cc2)c(I)c1)C(=O)O,649.78278,[M-H]-,20.0,test,N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O +512202,N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)cc2)c(I)c1)C(=O)O,649.78278,[M-H]-,20.0,test,N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O +512203,N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)cc2)c(I)c1)C(=O)O,649.78278,[M-H]-,60.0,test,N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O +512204,N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)cc2)c(I)c1)C(=O)O,649.78278,[M-H]-,30.0,test,N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O +512205,N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)cc2)c(I)c1)C(=O)O,649.78278,[M-H]-,20.0,test,N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O +512206,N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)cc2)c(I)c1)C(=O)O,649.78278,[M-H]-,60.0,test,N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O +512207,N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)cc2)c(I)c1)C(=O)O,649.78278,[M-H]-,30.0,test,N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O +512208,N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)cc2)c(I)c1)C(=O)O,649.78278,[M-H]-,20.0,test,N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O +512209,N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)cc2)c(I)c1)C(=O)O,695.78825,[M+FA]-,20.0,test,N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O +512210,N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)cc2)c(I)c1)C(=O)O,695.78825,[M+FA]-,20.0,test,N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O +512211,N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)cc2)c(I)c1)C(=O)O,695.78825,[M+FA]-,60.0,test,N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O +512212,N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)cc2)c(I)c1)C(=O)O,695.78825,[M+FA]-,15.0,test,N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O +512213,N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)cc2)c(I)c1)C(=O)O,695.78825,[M+FA]-,20.0,test,N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O +512214,N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)cc2)c(I)c1)C(=O)O,695.78825,[M+FA]-,60.0,test,N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O +512215,N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)cc2)c(I)c1)C(=O)O,695.78825,[M+FA]-,15.0,test,N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O +512216,N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)cc2)c(I)c1)C(=O)O,695.78825,[M+FA]-,20.0,test,N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O +512217,N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)cc2)c(I)c1)C(=O)O,649.78278,[M-H]-,20.0,test,N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O +512218,N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)cc2)c(I)c1)C(=O)O,649.78278,[M-H]-,20.0,test,N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O +512219,N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)cc2)c(I)c1)C(=O)O,649.78278,[M-H]-,60.0,test,N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O +512220,N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)cc2)c(I)c1)C(=O)O,649.78278,[M-H]-,30.0,test,N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O +512221,N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)cc2)c(I)c1)C(=O)O,649.78278,[M-H]-,20.0,test,N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O +512222,N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)cc2)c(I)c1)C(=O)O,649.78278,[M-H]-,60.0,test,N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O +512223,N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)cc2)c(I)c1)C(=O)O,649.78278,[M-H]-,30.0,test,N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O +512224,N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)cc2)c(I)c1)C(=O)O,649.78278,[M-H]-,20.0,test,N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O +512225,N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)cc2)c(I)c1)C(=O)O,685.75945,[M+Cl]-,20.0,test,N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O +512226,N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)cc2)c(I)c1)C(=O)O,685.75945,[M+Cl]-,60.0,test,N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O +512227,N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)cc2)c(I)c1)C(=O)O,685.75945,[M+Cl]-,20.0,test,N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O +512228,N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)cc2)c(I)c1)C(=O)O,685.75945,[M+Cl]-,20.0,test,N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O +512229,N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)cc2)c(I)c1)C(=O)O,695.78825,[M+FA]-,20.0,test,N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O +512230,N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)cc2)c(I)c1)C(=O)O,695.78825,[M+FA]-,20.0,test,N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O +512231,N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)cc2)c(I)c1)C(=O)O,695.78825,[M+FA]-,60.0,test,N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O +512232,N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)cc2)c(I)c1)C(=O)O,695.78825,[M+FA]-,15.0,test,N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O +512233,N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)cc2)c(I)c1)C(=O)O,695.78825,[M+FA]-,20.0,test,N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O +512234,N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)cc2)c(I)c1)C(=O)O,695.78825,[M+FA]-,60.0,test,N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O +512235,N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)cc2)c(I)c1)C(=O)O,695.78825,[M+FA]-,15.0,test,N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O +512236,N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)cc2)c(I)c1)C(=O)O,695.78825,[M+FA]-,20.0,test,N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O +512237,N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)cc2)c(I)c1)C(=O)O,651.79733,[M+H]+,20.0,test,N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O +512238,N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)cc2)c(I)c1)C(=O)O,651.79733,[M+H]+,20.0,test,N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O +512239,N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)cc2)c(I)c1)C(=O)O,651.79733,[M+H]+,60.0,test,N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O +512240,N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)cc2)c(I)c1)C(=O)O,651.79733,[M+H]+,30.0,test,N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O +512241,N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)cc2)c(I)c1)C(=O)O,651.79733,[M+H]+,60.0,test,N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O +512242,N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)cc2)c(I)c1)C(=O)O,651.79733,[M+H]+,30.0,test,N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O +512243,N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)cc2)c(I)c1)C(=O)O,651.79733,[M+H]+,20.0,test,N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O +512244,N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)cc2)c(I)c1)C(=O)O,651.79733,[M+H]+,20.0,test,N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O +512245,N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)cc2)c(I)c1)C(=O)O,651.79733,[M+H]+,60.0,test,N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O +512246,N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)cc2)c(I)c1)C(=O)O,651.79733,[M+H]+,30.0,test,N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O +512247,N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)cc2)c(I)c1)C(=O)O,651.79733,[M+H]+,20.0,test,N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O +512248,N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)cc2)c(I)c1)C(=O)O,651.79733,[M+H]+,60.0,test,N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O +512249,N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)cc2)c(I)c1)C(=O)O,651.79733,[M+H]+,30.0,test,N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O +512250,N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)cc2)c(I)c1)C(=O)O,651.79733,[M+H]+,20.0,test,N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O +512251,O=C1c2c(O)cc(O)cc2O[C@H](c2cc(O)c(O)cc2)[C@H]1O,303.05103,[M-H]-,20.0,test,O=C1c2c(O)cc(O)cc2O[C@H](c2ccc(O)c(O)c2)[C@H]1O +512252,O=C1c2c(O)cc(O)cc2O[C@H](c2cc(O)c(O)cc2)[C@H]1O,303.05103,[M-H]-,20.0,test,O=C1c2c(O)cc(O)cc2O[C@H](c2ccc(O)c(O)c2)[C@H]1O +512253,O=C1c2c(O)cc(O)cc2O[C@H](c2cc(O)c(O)cc2)[C@H]1O,303.05103,[M-H]-,60.0,test,O=C1c2c(O)cc(O)cc2O[C@H](c2ccc(O)c(O)c2)[C@H]1O +512254,O=C1c2c(O)cc(O)cc2O[C@H](c2cc(O)c(O)cc2)[C@H]1O,303.05103,[M-H]-,15.0,test,O=C1c2c(O)cc(O)cc2O[C@H](c2ccc(O)c(O)c2)[C@H]1O +512255,O=C1c2c(O)cc(O)cc2O[C@H](c2cc(O)c(O)cc2)[C@H]1O,303.05103,[M-H]-,20.0,test,O=C1c2c(O)cc(O)cc2O[C@H](c2ccc(O)c(O)c2)[C@H]1O +512256,O=C1c2c(O)cc(O)cc2O[C@H](c2cc(O)c(O)cc2)[C@H]1O,303.05103,[M-H]-,60.0,test,O=C1c2c(O)cc(O)cc2O[C@H](c2ccc(O)c(O)c2)[C@H]1O +512257,O=C1c2c(O)cc(O)cc2O[C@H](c2cc(O)c(O)cc2)[C@H]1O,303.05103,[M-H]-,20.0,test,O=C1c2c(O)cc(O)cc2O[C@H](c2ccc(O)c(O)c2)[C@H]1O +512258,O=C1c2c(O)cc(O)cc2O[C@H](c2cc(O)c(O)cc2)[C@H]1O,303.05103,[M-H]-,20.0,test,O=C1c2c(O)cc(O)cc2O[C@H](c2ccc(O)c(O)c2)[C@H]1O +512259,O=C1c2c(O)cc(O)cc2O[C@H](c2cc(O)c(O)cc2)[C@H]1O,303.05103,[M-H]-,20.0,test,O=C1c2c(O)cc(O)cc2O[C@H](c2ccc(O)c(O)c2)[C@H]1O +512260,O=C1c2c(O)cc(O)cc2O[C@H](c2cc(O)c(O)cc2)[C@H]1O,303.05103,[M-H]-,60.0,test,O=C1c2c(O)cc(O)cc2O[C@H](c2ccc(O)c(O)c2)[C@H]1O +512261,O=C1c2c(O)cc(O)cc2O[C@H](c2cc(O)c(O)cc2)[C@H]1O,303.05103,[M-H]-,30.0,test,O=C1c2c(O)cc(O)cc2O[C@H](c2ccc(O)c(O)c2)[C@H]1O +512262,O=C1c2c(O)cc(O)cc2O[C@H](c2cc(O)c(O)cc2)[C@H]1O,303.05103,[M-H]-,20.0,test,O=C1c2c(O)cc(O)cc2O[C@H](c2ccc(O)c(O)c2)[C@H]1O +512263,COc1c(O)c(C(=O)O)c2c(=O)c3c(C=C(C)OC3)oc2c1,303.05103,[M-H]-,20.0,test,COc1cc2oc3c(c(=O)c2c(C(=O)O)c1O)COC(C)=C3 +512264,COc1c(O)c(C(=O)O)c2c(=O)c3c(C=C(C)OC3)oc2c1,303.05103,[M-H]-,20.0,test,COc1cc2oc3c(c(=O)c2c(C(=O)O)c1O)COC(C)=C3 +512265,COc1c(O)c(C(=O)O)c2c(=O)c3c(C=C(C)OC3)oc2c1,303.05103,[M-H]-,60.0,test,COc1cc2oc3c(c(=O)c2c(C(=O)O)c1O)COC(C)=C3 +512266,COc1c(O)c(C(=O)O)c2c(=O)c3c(C=C(C)OC3)oc2c1,303.05103,[M-H]-,30.0,test,COc1cc2oc3c(c(=O)c2c(C(=O)O)c1O)COC(C)=C3 +512267,COc1c(O)c(C(=O)O)c2c(=O)c3c(C=C(C)OC3)oc2c1,303.05103,[M-H]-,20.0,test,COc1cc2oc3c(c(=O)c2c(C(=O)O)c1O)COC(C)=C3 +512268,COc1c2oc3c(c(O)cc(O)c3OC)c(=O)c2c(O)cc1,303.05103,[M-H]-,20.0,test,COc1ccc(O)c2c(=O)c3c(O)cc(O)c(OC)c3oc12 +512269,COc1c2oc3c(c(O)cc(O)c3OC)c(=O)c2c(O)cc1,303.05103,[M-H]-,20.0,test,COc1ccc(O)c2c(=O)c3c(O)cc(O)c(OC)c3oc12 +512270,COc1c2oc3c(c(O)cc(O)c3OC)c(=O)c2c(O)cc1,303.05103,[M-H]-,60.0,test,COc1ccc(O)c2c(=O)c3c(O)cc(O)c(OC)c3oc12 +512271,COc1c2oc3c(c(O)cc(O)c3OC)c(=O)c2c(O)cc1,303.05103,[M-H]-,30.0,test,COc1ccc(O)c2c(=O)c3c(O)cc(O)c(OC)c3oc12 +512272,COc1c2oc3c(c(O)cc(O)c3OC)c(=O)c2c(O)cc1,303.05103,[M-H]-,20.0,test,COc1ccc(O)c2c(=O)c3c(O)cc(O)c(OC)c3oc12 +512273,O=C1c2c(O)cc(O)cc2O[C@H](c2c(O)cccc2O)[C@H]1O,303.05103,[M-H]-,20.0,test,O=C1c2c(O)cc(O)cc2O[C@H](c2c(O)cccc2O)[C@H]1O +512274,O=C1c2c(O)cc(O)cc2O[C@H](c2c(O)cccc2O)[C@H]1O,303.05103,[M-H]-,20.0,test,O=C1c2c(O)cc(O)cc2O[C@H](c2c(O)cccc2O)[C@H]1O +512275,O=C1c2c(O)cc(O)cc2O[C@H](c2c(O)cccc2O)[C@H]1O,303.05103,[M-H]-,60.0,test,O=C1c2c(O)cc(O)cc2O[C@H](c2c(O)cccc2O)[C@H]1O +512276,O=C1c2c(O)cc(O)cc2O[C@H](c2c(O)cccc2O)[C@H]1O,303.05103,[M-H]-,30.0,test,O=C1c2c(O)cc(O)cc2O[C@H](c2c(O)cccc2O)[C@H]1O +512277,O=C1c2c(O)cc(O)cc2O[C@H](c2c(O)cccc2O)[C@H]1O,303.05103,[M-H]-,20.0,test,O=C1c2c(O)cc(O)cc2O[C@H](c2c(O)cccc2O)[C@H]1O +512278,COC1(c2cc(O)c(O)cc2)Oc2cc(O)cc(O)c2C1=O,349.05651,[M+FA]-,20.0,test,COC1(c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c2C1=O +512279,COC1(c2cc(O)c(O)cc2)Oc2cc(O)cc(O)c2C1=O,349.05651,[M+FA]-,20.0,test,COC1(c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c2C1=O +512280,COC1(c2cc(O)c(O)cc2)Oc2cc(O)cc(O)c2C1=O,349.05651,[M+FA]-,60.0,test,COC1(c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c2C1=O +512281,COC1(c2cc(O)c(O)cc2)Oc2cc(O)cc(O)c2C1=O,349.05651,[M+FA]-,15.0,test,COC1(c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c2C1=O +512282,COC1(c2cc(O)c(O)cc2)Oc2cc(O)cc(O)c2C1=O,349.05651,[M+FA]-,20.0,test,COC1(c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c2C1=O +512283,O=C1c2c(cc(O)cc2)O[C@H](c2cc(O)c(O)c(O)c2)[C@H]1O,303.05103,[M-H]-,20.0,test,O=C1c2ccc(O)cc2O[C@H](c2cc(O)c(O)c(O)c2)[C@H]1O +512284,O=C1c2c(cc(O)cc2)O[C@H](c2cc(O)c(O)c(O)c2)[C@H]1O,303.05103,[M-H]-,20.0,test,O=C1c2ccc(O)cc2O[C@H](c2cc(O)c(O)c(O)c2)[C@H]1O +512285,O=C1c2c(cc(O)cc2)O[C@H](c2cc(O)c(O)c(O)c2)[C@H]1O,303.05103,[M-H]-,60.0,test,O=C1c2ccc(O)cc2O[C@H](c2cc(O)c(O)c(O)c2)[C@H]1O +512286,O=C1c2c(cc(O)cc2)O[C@H](c2cc(O)c(O)c(O)c2)[C@H]1O,303.05103,[M-H]-,15.0,test,O=C1c2ccc(O)cc2O[C@H](c2cc(O)c(O)c(O)c2)[C@H]1O +512287,O=C1c2c(cc(O)cc2)O[C@H](c2cc(O)c(O)c(O)c2)[C@H]1O,303.05103,[M-H]-,20.0,test,O=C1c2ccc(O)cc2O[C@H](c2cc(O)c(O)c(O)c2)[C@H]1O +512288,COc1c(O)c(C(=O)O)c2c(=O)c3c(C=C(C)OC3)oc2c1,287.05502,[M+H-H2O]+,20.0,test,COc1cc2oc3c(c(=O)c2c(C(=O)O)c1O)COC(C)=C3 +512289,COc1c(O)c(C(=O)O)c2c(=O)c3c(C=C(C)OC3)oc2c1,287.05502,[M+H-H2O]+,20.0,test,COc1cc2oc3c(c(=O)c2c(C(=O)O)c1O)COC(C)=C3 +512290,COc1c(O)c(C(=O)O)c2c(=O)c3c(C=C(C)OC3)oc2c1,287.05502,[M+H-H2O]+,60.0,test,COc1cc2oc3c(c(=O)c2c(C(=O)O)c1O)COC(C)=C3 +512291,COc1c(O)c(C(=O)O)c2c(=O)c3c(C=C(C)OC3)oc2c1,287.05502,[M+H-H2O]+,20.0,test,COc1cc2oc3c(c(=O)c2c(C(=O)O)c1O)COC(C)=C3 +512292,COc1c(O)c(C(=O)O)c2c(=O)c3c(C=C(C)OC3)oc2c1,287.05502,[M+H-H2O]+,45.0,test,COc1cc2oc3c(c(=O)c2c(C(=O)O)c1O)COC(C)=C3 +512293,COc1c(O)c(C(=O)O)c2c(=O)c3c(C=C(C)OC3)oc2c1,305.06558,[M+H]+,20.0,test,COc1cc2oc3c(c(=O)c2c(C(=O)O)c1O)COC(C)=C3 +512294,COc1c(O)c(C(=O)O)c2c(=O)c3c(C=C(C)OC3)oc2c1,305.06558,[M+H]+,20.0,test,COc1cc2oc3c(c(=O)c2c(C(=O)O)c1O)COC(C)=C3 +512295,COc1c(O)c(C(=O)O)c2c(=O)c3c(C=C(C)OC3)oc2c1,305.06558,[M+H]+,60.0,test,COc1cc2oc3c(c(=O)c2c(C(=O)O)c1O)COC(C)=C3 +512296,COc1c(O)c(C(=O)O)c2c(=O)c3c(C=C(C)OC3)oc2c1,305.06558,[M+H]+,15.0,test,COc1cc2oc3c(c(=O)c2c(C(=O)O)c1O)COC(C)=C3 +512297,COc1c(O)c(C(=O)O)c2c(=O)c3c(C=C(C)OC3)oc2c1,305.06558,[M+H]+,20.0,test,COc1cc2oc3c(c(=O)c2c(C(=O)O)c1O)COC(C)=C3 +512298,COC(=O)c1c(COc2c(C(N)=O)cc(Cl)cc2)nccc1,321.06366,[M+H]+,20.0,test,COC(=O)c1cccnc1COc1ccc(Cl)cc1C(N)=O +512299,COC(=O)c1c(COc2c(C(N)=O)cc(Cl)cc2)nccc1,321.06366,[M+H]+,20.0,test,COC(=O)c1cccnc1COc1ccc(Cl)cc1C(N)=O +512300,COC(=O)c1c(COc2c(C(N)=O)cc(Cl)cc2)nccc1,321.06366,[M+H]+,60.0,test,COC(=O)c1cccnc1COc1ccc(Cl)cc1C(N)=O +512301,COC(=O)c1c(COc2c(C(N)=O)cc(Cl)cc2)nccc1,321.06366,[M+H]+,30.0,test,COC(=O)c1cccnc1COc1ccc(Cl)cc1C(N)=O +512302,COC(=O)c1c(COc2c(C(N)=O)cc(Cl)cc2)nccc1,321.06366,[M+H]+,20.0,test,COC(=O)c1cccnc1COc1ccc(Cl)cc1C(N)=O +512303,COC(=O)c1c(COc2c(C(N)=O)cc(Cl)cc2)nccc1,321.06366,[M+H]+,60.0,test,COC(=O)c1cccnc1COc1ccc(Cl)cc1C(N)=O +512304,COC(=O)c1c(COc2c(C(N)=O)cc(Cl)cc2)nccc1,321.06366,[M+H]+,30.0,test,COC(=O)c1cccnc1COc1ccc(Cl)cc1C(N)=O +512305,COC(=O)c1c(COc2c(C(N)=O)cc(Cl)cc2)nccc1,321.06366,[M+H]+,20.0,test,COC(=O)c1cccnc1COc1ccc(Cl)cc1C(N)=O +512306,N#CC1(CC(=O)Nc2nn(-c3ccccc3Cl)cc2)CC1,299.07051,[M-H]-,20.0,test,N#CC1(CC(=O)Nc2ccn(-c3ccccc3Cl)n2)CC1 +512307,N#CC1(CC(=O)Nc2nn(-c3ccccc3Cl)cc2)CC1,299.07051,[M-H]-,20.0,test,N#CC1(CC(=O)Nc2ccn(-c3ccccc3Cl)n2)CC1 +512308,N#CC1(CC(=O)Nc2nn(-c3ccccc3Cl)cc2)CC1,299.07051,[M-H]-,60.0,test,N#CC1(CC(=O)Nc2ccn(-c3ccccc3Cl)n2)CC1 +512309,N#CC1(CC(=O)Nc2nn(-c3ccccc3Cl)cc2)CC1,299.07051,[M-H]-,20.0,test,N#CC1(CC(=O)Nc2ccn(-c3ccccc3Cl)n2)CC1 +512310,N#CC1(CC(=O)Nc2nn(-c3ccccc3Cl)cc2)CC1,299.07051,[M-H]-,45.0,test,N#CC1(CC(=O)Nc2ccn(-c3ccccc3Cl)n2)CC1 +512311,CC(NC(=O)c1ccc(Cl)cc1)c1nnc2ccccn12,299.07051,[M-H]-,20.0,test,CC(NC(=O)c1ccc(Cl)cc1)c1nnc2ccccn12 +512312,CC(NC(=O)c1ccc(Cl)cc1)c1nnc2ccccn12,299.07051,[M-H]-,20.0,test,CC(NC(=O)c1ccc(Cl)cc1)c1nnc2ccccn12 +512313,CC(NC(=O)c1ccc(Cl)cc1)c1nnc2ccccn12,299.07051,[M-H]-,60.0,test,CC(NC(=O)c1ccc(Cl)cc1)c1nnc2ccccn12 +512314,CC(NC(=O)c1ccc(Cl)cc1)c1nnc2ccccn12,299.07051,[M-H]-,30.0,test,CC(NC(=O)c1ccc(Cl)cc1)c1nnc2ccccn12 +512315,CC(NC(=O)c1ccc(Cl)cc1)c1nnc2ccccn12,299.07051,[M-H]-,20.0,test,CC(NC(=O)c1ccc(Cl)cc1)c1nnc2ccccn12 +512316,O=C(Cc1c[nH]c2ncccc12)NCc1nccc(Cl)c1,299.07051,[M-H]-,20.0,test,O=C(Cc1c[nH]c2ncccc12)NCc1cc(Cl)ccn1 +512317,O=C(Cc1c[nH]c2ncccc12)NCc1nccc(Cl)c1,299.07051,[M-H]-,20.0,test,O=C(Cc1c[nH]c2ncccc12)NCc1cc(Cl)ccn1 +512318,O=C(Cc1c[nH]c2ncccc12)NCc1nccc(Cl)c1,299.07051,[M-H]-,60.0,test,O=C(Cc1c[nH]c2ncccc12)NCc1cc(Cl)ccn1 +512319,O=C(Cc1c[nH]c2ncccc12)NCc1nccc(Cl)c1,299.07051,[M-H]-,20.0,test,O=C(Cc1c[nH]c2ncccc12)NCc1cc(Cl)ccn1 +512320,O=C(Cc1c[nH]c2ncccc12)NCc1nccc(Cl)c1,299.07051,[M-H]-,45.0,test,O=C(Cc1c[nH]c2ncccc12)NCc1cc(Cl)ccn1 +512321,N#CC1(CC(=O)Nc2nn(-c3ccccc3Cl)cc2)CC1,301.08506,[M+H]+,20.0,test,N#CC1(CC(=O)Nc2ccn(-c3ccccc3Cl)n2)CC1 +512322,N#CC1(CC(=O)Nc2nn(-c3ccccc3Cl)cc2)CC1,301.08506,[M+H]+,20.0,test,N#CC1(CC(=O)Nc2ccn(-c3ccccc3Cl)n2)CC1 +512323,N#CC1(CC(=O)Nc2nn(-c3ccccc3Cl)cc2)CC1,301.08506,[M+H]+,60.0,test,N#CC1(CC(=O)Nc2ccn(-c3ccccc3Cl)n2)CC1 +512324,N#CC1(CC(=O)Nc2nn(-c3ccccc3Cl)cc2)CC1,301.08506,[M+H]+,20.0,test,N#CC1(CC(=O)Nc2ccn(-c3ccccc3Cl)n2)CC1 +512325,N#CC1(CC(=O)Nc2nn(-c3ccccc3Cl)cc2)CC1,301.08506,[M+H]+,45.0,test,N#CC1(CC(=O)Nc2ccn(-c3ccccc3Cl)n2)CC1 +512326,O=C(Cc1c[nH]c2ncccc12)NCc1nccc(Cl)c1,301.08506,[M+H]+,20.0,test,O=C(Cc1c[nH]c2ncccc12)NCc1cc(Cl)ccn1 +512327,O=C(Cc1c[nH]c2ncccc12)NCc1nccc(Cl)c1,301.08506,[M+H]+,20.0,test,O=C(Cc1c[nH]c2ncccc12)NCc1cc(Cl)ccn1 +512328,O=C(Cc1c[nH]c2ncccc12)NCc1nccc(Cl)c1,301.08506,[M+H]+,60.0,test,O=C(Cc1c[nH]c2ncccc12)NCc1cc(Cl)ccn1 +512329,O=C(Cc1c[nH]c2ncccc12)NCc1nccc(Cl)c1,301.08506,[M+H]+,30.0,test,O=C(Cc1c[nH]c2ncccc12)NCc1cc(Cl)ccn1 +512330,O=C(Cc1c[nH]c2ncccc12)NCc1nccc(Cl)c1,301.08506,[M+H]+,20.0,test,O=C(Cc1c[nH]c2ncccc12)NCc1cc(Cl)ccn1 +512331,O=C(Cc1c[nH]c2ncccc12)NCc1nccc(Cl)c1,301.08506,[M+H]+,60.0,test,O=C(Cc1c[nH]c2ncccc12)NCc1cc(Cl)ccn1 +512332,O=C(Cc1c[nH]c2ncccc12)NCc1nccc(Cl)c1,301.08506,[M+H]+,30.0,test,O=C(Cc1c[nH]c2ncccc12)NCc1cc(Cl)ccn1 +512333,O=C(Cc1c[nH]c2ncccc12)NCc1nccc(Cl)c1,301.08506,[M+H]+,20.0,test,O=C(Cc1c[nH]c2ncccc12)NCc1cc(Cl)ccn1 +512334,CC(NC(=O)c1ccc(Cl)cc1)c1nnc2ccccn12,301.08506,[M+H]+,20.0,test,CC(NC(=O)c1ccc(Cl)cc1)c1nnc2ccccn12 +512335,CC(NC(=O)c1ccc(Cl)cc1)c1nnc2ccccn12,301.08506,[M+H]+,20.0,test,CC(NC(=O)c1ccc(Cl)cc1)c1nnc2ccccn12 +512336,CC(NC(=O)c1ccc(Cl)cc1)c1nnc2ccccn12,301.08506,[M+H]+,30.0,test,CC(NC(=O)c1ccc(Cl)cc1)c1nnc2ccccn12 +512337,CC(NC(=O)c1ccc(Cl)cc1)c1nnc2ccccn12,301.08506,[M+H]+,60.0,test,CC(NC(=O)c1ccc(Cl)cc1)c1nnc2ccccn12 +512338,CC(NC(=O)c1ccc(Cl)cc1)c1nnc2ccccn12,301.08506,[M+H]+,20.0,test,CC(NC(=O)c1ccc(Cl)cc1)c1nnc2ccccn12 +512339,CC(NC(=O)c1ccc(Cl)cc1)c1nnc2ccccn12,301.08506,[M+H]+,45.0,test,CC(NC(=O)c1ccc(Cl)cc1)c1nnc2ccccn12 +512340,CC(NC(=O)c1ccc(Cl)cc1)c1nnc2ccccn12,301.08506,[M+H]+,60.0,test,CC(NC(=O)c1ccc(Cl)cc1)c1nnc2ccccn12 +512341,CC(NC(=O)c1ccc(Cl)cc1)c1nnc2ccccn12,301.08506,[M+H]+,20.0,test,CC(NC(=O)c1ccc(Cl)cc1)c1nnc2ccccn12 +512342,Cn1nnc2cc(CNC(=O)c3cccc(Cl)c3)ccc21,299.07051,[M-H]-,20.0,test,Cn1nnc2cc(CNC(=O)c3cccc(Cl)c3)ccc21 +512343,Cn1nnc2cc(CNC(=O)c3cccc(Cl)c3)ccc21,299.07051,[M-H]-,20.0,test,Cn1nnc2cc(CNC(=O)c3cccc(Cl)c3)ccc21 +512344,Cn1nnc2cc(CNC(=O)c3cccc(Cl)c3)ccc21,299.07051,[M-H]-,45.0,test,Cn1nnc2cc(CNC(=O)c3cccc(Cl)c3)ccc21 +512345,Cn1nnc2cc(CNC(=O)c3cccc(Cl)c3)ccc21,299.07051,[M-H]-,60.0,test,Cn1nnc2cc(CNC(=O)c3cccc(Cl)c3)ccc21 +512346,Cn1nnc2cc(CNC(=O)c3cccc(Cl)c3)ccc21,299.07051,[M-H]-,20.0,test,Cn1nnc2cc(CNC(=O)c3cccc(Cl)c3)ccc21 +512347,Cn1nnc2cc(CNC(=O)c3cccc(Cl)c3)ccc21,299.07051,[M-H]-,20.0,test,Cn1nnc2cc(CNC(=O)c3cccc(Cl)c3)ccc21 +512348,Cn1nnc2cc(CNC(=O)c3cccc(Cl)c3)ccc21,299.07051,[M-H]-,45.0,test,Cn1nnc2cc(CNC(=O)c3cccc(Cl)c3)ccc21 +512349,Cn1nnc2cc(CNC(=O)c3cccc(Cl)c3)ccc21,299.07051,[M-H]-,60.0,test,Cn1nnc2cc(CNC(=O)c3cccc(Cl)c3)ccc21 +512350,Cn1nnc2cc(CNC(=O)c3cccc(Cl)c3)ccc21,345.07599,[M+FA]-,20.0,test,Cn1nnc2cc(CNC(=O)c3cccc(Cl)c3)ccc21 +512351,Cn1nnc2cc(CNC(=O)c3cccc(Cl)c3)ccc21,345.07599,[M+FA]-,20.0,test,Cn1nnc2cc(CNC(=O)c3cccc(Cl)c3)ccc21 +512352,Cn1nnc2cc(CNC(=O)c3cccc(Cl)c3)ccc21,345.07599,[M+FA]-,60.0,test,Cn1nnc2cc(CNC(=O)c3cccc(Cl)c3)ccc21 +512353,Cn1nnc2cc(CNC(=O)c3cccc(Cl)c3)ccc21,345.07599,[M+FA]-,15.0,test,Cn1nnc2cc(CNC(=O)c3cccc(Cl)c3)ccc21 +512354,Cn1nnc2cc(CNC(=O)c3cccc(Cl)c3)ccc21,345.07599,[M+FA]-,20.0,test,Cn1nnc2cc(CNC(=O)c3cccc(Cl)c3)ccc21 +512355,Cc1cc(C)n(-c2nccnc2Oc2ccc(Cl)cc2)n1,301.08506,[M+H]+,20.0,test,Cc1cc(C)n(-c2nccnc2Oc2ccc(Cl)cc2)n1 +512356,Cc1cc(C)n(-c2nccnc2Oc2ccc(Cl)cc2)n1,301.08506,[M+H]+,20.0,test,Cc1cc(C)n(-c2nccnc2Oc2ccc(Cl)cc2)n1 +512357,Cc1cc(C)n(-c2nccnc2Oc2ccc(Cl)cc2)n1,301.08506,[M+H]+,45.0,test,Cc1cc(C)n(-c2nccnc2Oc2ccc(Cl)cc2)n1 +512358,Cc1cc(C)n(-c2nccnc2Oc2ccc(Cl)cc2)n1,301.08506,[M+H]+,60.0,test,Cc1cc(C)n(-c2nccnc2Oc2ccc(Cl)cc2)n1 +512359,Cc1cc(C)n(-c2nccnc2Oc2ccc(Cl)cc2)n1,301.08506,[M+H]+,20.0,test,Cc1cc(C)n(-c2nccnc2Oc2ccc(Cl)cc2)n1 +512360,Cc1cc(C)n(-c2nccnc2Oc2ccc(Cl)cc2)n1,301.08506,[M+H]+,20.0,test,Cc1cc(C)n(-c2nccnc2Oc2ccc(Cl)cc2)n1 +512361,Cc1cc(C)n(-c2nccnc2Oc2ccc(Cl)cc2)n1,301.08506,[M+H]+,45.0,test,Cc1cc(C)n(-c2nccnc2Oc2ccc(Cl)cc2)n1 +512362,Cc1cc(C)n(-c2nccnc2Oc2ccc(Cl)cc2)n1,301.08506,[M+H]+,60.0,test,Cc1cc(C)n(-c2nccnc2Oc2ccc(Cl)cc2)n1 +512363,Clc1ccccc1C1CC(c2ccco2)n2ncnc2N1,301.08506,[M+H]+,20.0,test,Clc1ccccc1C1CC(c2ccco2)n2ncnc2N1 +512364,Clc1ccccc1C1CC(c2ccco2)n2ncnc2N1,301.08506,[M+H]+,20.0,test,Clc1ccccc1C1CC(c2ccco2)n2ncnc2N1 +512365,Clc1ccccc1C1CC(c2ccco2)n2ncnc2N1,301.08506,[M+H]+,30.0,test,Clc1ccccc1C1CC(c2ccco2)n2ncnc2N1 +512366,Clc1ccccc1C1CC(c2ccco2)n2ncnc2N1,301.08506,[M+H]+,60.0,test,Clc1ccccc1C1CC(c2ccco2)n2ncnc2N1 +512367,Clc1ccccc1C1CC(c2ccco2)n2ncnc2N1,301.08506,[M+H]+,15.0,test,Clc1ccccc1C1CC(c2ccco2)n2ncnc2N1 +512368,Clc1ccccc1C1CC(c2ccco2)n2ncnc2N1,301.08506,[M+H]+,20.0,test,Clc1ccccc1C1CC(c2ccco2)n2ncnc2N1 +512369,Clc1ccccc1C1CC(c2ccco2)n2ncnc2N1,301.08506,[M+H]+,60.0,test,Clc1ccccc1C1CC(c2ccco2)n2ncnc2N1 +512370,Clc1ccccc1C1CC(c2ccco2)n2ncnc2N1,301.08506,[M+H]+,20.0,test,Clc1ccccc1C1CC(c2ccco2)n2ncnc2N1 +512371,Cc1cn2nc(C(=O)NCc3ccccc3Cl)ccc2n1,301.08506,[M+H]+,20.0,test,Cc1cn2nc(C(=O)NCc3ccccc3Cl)ccc2n1 +512372,Cc1cn2nc(C(=O)NCc3ccccc3Cl)ccc2n1,301.08506,[M+H]+,20.0,test,Cc1cn2nc(C(=O)NCc3ccccc3Cl)ccc2n1 +512373,Cc1cn2nc(C(=O)NCc3ccccc3Cl)ccc2n1,301.08506,[M+H]+,45.0,test,Cc1cn2nc(C(=O)NCc3ccccc3Cl)ccc2n1 +512374,Cc1cn2nc(C(=O)NCc3ccccc3Cl)ccc2n1,301.08506,[M+H]+,60.0,test,Cc1cn2nc(C(=O)NCc3ccccc3Cl)ccc2n1 +512375,Cc1cn2nc(C(=O)NCc3ccccc3Cl)ccc2n1,301.08506,[M+H]+,20.0,test,Cc1cn2nc(C(=O)NCc3ccccc3Cl)ccc2n1 +512376,Cc1cn2nc(C(=O)NCc3ccccc3Cl)ccc2n1,301.08506,[M+H]+,45.0,test,Cc1cn2nc(C(=O)NCc3ccccc3Cl)ccc2n1 +512377,Cc1cn2nc(C(=O)NCc3ccccc3Cl)ccc2n1,301.08506,[M+H]+,60.0,test,Cc1cn2nc(C(=O)NCc3ccccc3Cl)ccc2n1 +512378,Cc1cn2nc(C(=O)NCc3ccccc3Cl)ccc2n1,301.08506,[M+H]+,20.0,test,Cc1cn2nc(C(=O)NCc3ccccc3Cl)ccc2n1 +512379,Cn1nnc2cc(CNC(=O)c3cccc(Cl)c3)ccc21,301.08506,[M+H]+,20.0,test,Cn1nnc2cc(CNC(=O)c3cccc(Cl)c3)ccc21 +512380,Cn1nnc2cc(CNC(=O)c3cccc(Cl)c3)ccc21,301.08506,[M+H]+,20.0,test,Cn1nnc2cc(CNC(=O)c3cccc(Cl)c3)ccc21 +512381,Cn1nnc2cc(CNC(=O)c3cccc(Cl)c3)ccc21,301.08506,[M+H]+,45.0,test,Cn1nnc2cc(CNC(=O)c3cccc(Cl)c3)ccc21 +512382,Cn1nnc2cc(CNC(=O)c3cccc(Cl)c3)ccc21,301.08506,[M+H]+,60.0,test,Cn1nnc2cc(CNC(=O)c3cccc(Cl)c3)ccc21 +512383,Cn1nnc2cc(CNC(=O)c3cccc(Cl)c3)ccc21,301.08506,[M+H]+,20.0,test,Cn1nnc2cc(CNC(=O)c3cccc(Cl)c3)ccc21 +512384,Clc1cc2c(cc1)Oc1ncnc(N3CCOCC3)c1N=C2,317.07998,[M+H]+,20.0,test,Clc1ccc2c(c1)C=Nc1c(ncnc1N1CCOCC1)O2 +512385,Clc1cc2c(cc1)Oc1ncnc(N3CCOCC3)c1N=C2,317.07998,[M+H]+,20.0,test,Clc1ccc2c(c1)C=Nc1c(ncnc1N1CCOCC1)O2 +512386,Clc1cc2c(cc1)Oc1ncnc(N3CCOCC3)c1N=C2,317.07998,[M+H]+,60.0,test,Clc1ccc2c(c1)C=Nc1c(ncnc1N1CCOCC1)O2 +512387,Clc1cc2c(cc1)Oc1ncnc(N3CCOCC3)c1N=C2,317.07998,[M+H]+,20.0,test,Clc1ccc2c(c1)C=Nc1c(ncnc1N1CCOCC1)O2 +512388,Clc1cc2c(cc1)Oc1ncnc(N3CCOCC3)c1N=C2,317.07998,[M+H]+,60.0,test,Clc1ccc2c(c1)C=Nc1c(ncnc1N1CCOCC1)O2 +512389,O=C(Cn1ccn2nccc2c1=O)NCc1ccc(Cl)cc1,315.06543,[M-H]-,20.0,test,O=C(Cn1ccn2nccc2c1=O)NCc1ccc(Cl)cc1 +512390,O=C(Cn1ccn2nccc2c1=O)NCc1ccc(Cl)cc1,315.06543,[M-H]-,20.0,test,O=C(Cn1ccn2nccc2c1=O)NCc1ccc(Cl)cc1 +512391,O=C(Cn1ccn2nccc2c1=O)NCc1ccc(Cl)cc1,315.06543,[M-H]-,60.0,test,O=C(Cn1ccn2nccc2c1=O)NCc1ccc(Cl)cc1 +512392,O=C(Cn1ccn2nccc2c1=O)NCc1ccc(Cl)cc1,315.06543,[M-H]-,30.0,test,O=C(Cn1ccn2nccc2c1=O)NCc1ccc(Cl)cc1 +512393,O=C(Cn1ccn2nccc2c1=O)NCc1ccc(Cl)cc1,315.06543,[M-H]-,20.0,test,O=C(Cn1ccn2nccc2c1=O)NCc1ccc(Cl)cc1 +512394,O=C(Cn1ccn2nccc2c1=O)NCc1ccc(Cl)cc1,361.07091,[M+FA]-,20.0,test,O=C(Cn1ccn2nccc2c1=O)NCc1ccc(Cl)cc1 +512395,O=C(Cn1ccn2nccc2c1=O)NCc1ccc(Cl)cc1,361.07091,[M+FA]-,20.0,test,O=C(Cn1ccn2nccc2c1=O)NCc1ccc(Cl)cc1 +512396,O=C(Cn1ccn2nccc2c1=O)NCc1ccc(Cl)cc1,361.07091,[M+FA]-,60.0,test,O=C(Cn1ccn2nccc2c1=O)NCc1ccc(Cl)cc1 +512397,O=C(Cn1ccn2nccc2c1=O)NCc1ccc(Cl)cc1,361.07091,[M+FA]-,15.0,test,O=C(Cn1ccn2nccc2c1=O)NCc1ccc(Cl)cc1 +512398,O=C(Cn1ccn2nccc2c1=O)NCc1ccc(Cl)cc1,361.07091,[M+FA]-,20.0,test,O=C(Cn1ccn2nccc2c1=O)NCc1ccc(Cl)cc1 +512399,Cc1nc2c(cc1)c(Cl)c(C)c(-n1nc(C)c(C#N)c1N)n2,313.0963,[M+H]+,20.0,test,Cc1ccc2c(Cl)c(C)c(-n3nc(C)c(C#N)c3N)nc2n1 +512400,Cc1nc2c(cc1)c(Cl)c(C)c(-n1nc(C)c(C#N)c1N)n2,313.0963,[M+H]+,20.0,test,Cc1ccc2c(Cl)c(C)c(-n3nc(C)c(C#N)c3N)nc2n1 +512401,Cc1nc2c(cc1)c(Cl)c(C)c(-n1nc(C)c(C#N)c1N)n2,313.0963,[M+H]+,60.0,test,Cc1ccc2c(Cl)c(C)c(-n3nc(C)c(C#N)c3N)nc2n1 +512402,Cc1nc2c(cc1)c(Cl)c(C)c(-n1nc(C)c(C#N)c1N)n2,313.0963,[M+H]+,20.0,test,Cc1ccc2c(Cl)c(C)c(-n3nc(C)c(C#N)c3N)nc2n1 +512403,Cc1nc2c(cc1)c(Cl)c(C)c(-n1nc(C)c(C#N)c1N)n2,313.0963,[M+H]+,45.0,test,Cc1ccc2c(Cl)c(C)c(-n3nc(C)c(C#N)c3N)nc2n1 +512404,Cc1ccc2c(Cl)c(C)c(-n3nc(C)c(C#N)c3N)nc2n1,313.0963,[M+H]+,20.0,test,Cc1ccc2c(Cl)c(C)c(-n3nc(C)c(C#N)c3N)nc2n1 +512405,Cc1ccc2c(Cl)c(C)c(-n3nc(C)c(C#N)c3N)nc2n1,313.0963,[M+H]+,20.0,test,Cc1ccc2c(Cl)c(C)c(-n3nc(C)c(C#N)c3N)nc2n1 +512406,Cc1ccc2c(Cl)c(C)c(-n3nc(C)c(C#N)c3N)nc2n1,313.0963,[M+H]+,45.0,test,Cc1ccc2c(Cl)c(C)c(-n3nc(C)c(C#N)c3N)nc2n1 +512407,Cc1ccc2c(Cl)c(C)c(-n3nc(C)c(C#N)c3N)nc2n1,313.0963,[M+H]+,60.0,test,Cc1ccc2c(Cl)c(C)c(-n3nc(C)c(C#N)c3N)nc2n1 +512408,Cc1ccc2c(Cl)c(C)c(-n3nc(C)c(C#N)c3N)nc2n1,313.0963,[M+H]+,20.0,test,Cc1ccc2c(Cl)c(C)c(-n3nc(C)c(C#N)c3N)nc2n1 +512409,O=C(Nc1ccc(Cl)cn1)C(Cc1ccccc1)n1cnnn1,327.07666,[M-H]-,20.0,test,O=C(Nc1ccc(Cl)cn1)C(Cc1ccccc1)n1cnnn1 +512410,O=C(Nc1ccc(Cl)cn1)C(Cc1ccccc1)n1cnnn1,327.07666,[M-H]-,20.0,test,O=C(Nc1ccc(Cl)cn1)C(Cc1ccccc1)n1cnnn1 +512411,O=C(Nc1ccc(Cl)cn1)C(Cc1ccccc1)n1cnnn1,327.07666,[M-H]-,60.0,test,O=C(Nc1ccc(Cl)cn1)C(Cc1ccccc1)n1cnnn1 +512412,O=C(Nc1ccc(Cl)cn1)C(Cc1ccccc1)n1cnnn1,327.07666,[M-H]-,30.0,test,O=C(Nc1ccc(Cl)cn1)C(Cc1ccccc1)n1cnnn1 +512413,O=C(Nc1ccc(Cl)cn1)C(Cc1ccccc1)n1cnnn1,327.07666,[M-H]-,20.0,test,O=C(Nc1ccc(Cl)cn1)C(Cc1ccccc1)n1cnnn1 +512414,O=C(Nc1ccc(Cl)cn1)C(Cc1ccccc1)n1cnnn1,327.07666,[M-H]-,20.0,test,O=C(Nc1ccc(Cl)cn1)C(Cc1ccccc1)n1cnnn1 +512415,O=C(Nc1ccc(Cl)cn1)C(Cc1ccccc1)n1cnnn1,327.07666,[M-H]-,30.0,test,O=C(Nc1ccc(Cl)cn1)C(Cc1ccccc1)n1cnnn1 +512416,O=C(Nc1ccc(Cl)cn1)C(Cc1ccccc1)n1cnnn1,327.07666,[M-H]-,60.0,test,O=C(Nc1ccc(Cl)cn1)C(Cc1ccccc1)n1cnnn1 +512417,O=C(Nc1ccc(Cl)cn1)C(Cc1ccccc1)n1cnnn1,363.05334,[M+Cl]-,20.0,test,O=C(Nc1ccc(Cl)cn1)C(Cc1ccccc1)n1cnnn1 +512418,O=C(Nc1ccc(Cl)cn1)C(Cc1ccccc1)n1cnnn1,363.05334,[M+Cl]-,20.0,test,O=C(Nc1ccc(Cl)cn1)C(Cc1ccccc1)n1cnnn1 +512419,O=C(Nc1ccc(Cl)cn1)C(Cc1ccccc1)n1cnnn1,363.05334,[M+Cl]-,60.0,test,O=C(Nc1ccc(Cl)cn1)C(Cc1ccccc1)n1cnnn1 +512420,O=C(Nc1ccc(Cl)cn1)C(Cc1ccccc1)n1cnnn1,363.05334,[M+Cl]-,15.0,test,O=C(Nc1ccc(Cl)cn1)C(Cc1ccccc1)n1cnnn1 +512421,O=C(Nc1ccc(Cl)cn1)C(Cc1ccccc1)n1cnnn1,363.05334,[M+Cl]-,20.0,test,O=C(Nc1ccc(Cl)cn1)C(Cc1ccccc1)n1cnnn1 +512422,CN(CC(=O)Nc1cccnc1)c1nc2c(F)cccc2s1,315.07213,[M-H]-,20.0,test,CN(CC(=O)Nc1cccnc1)c1nc2c(F)cccc2s1 +512423,CN(CC(=O)Nc1cccnc1)c1nc2c(F)cccc2s1,315.07213,[M-H]-,20.0,test,CN(CC(=O)Nc1cccnc1)c1nc2c(F)cccc2s1 +512424,CN(CC(=O)Nc1cccnc1)c1nc2c(F)cccc2s1,315.07213,[M-H]-,45.0,test,CN(CC(=O)Nc1cccnc1)c1nc2c(F)cccc2s1 +512425,CN(CC(=O)Nc1cccnc1)c1nc2c(F)cccc2s1,315.07213,[M-H]-,60.0,test,CN(CC(=O)Nc1cccnc1)c1nc2c(F)cccc2s1 +512426,CN(CC(=O)Nc1cccnc1)c1nc2c(F)cccc2s1,315.07213,[M-H]-,20.0,test,CN(CC(=O)Nc1cccnc1)c1nc2c(F)cccc2s1 +512427,CN(CC(=O)Nc1cccnc1)c1nc2c(F)cccc2s1,315.07213,[M-H]-,45.0,test,CN(CC(=O)Nc1cccnc1)c1nc2c(F)cccc2s1 +512428,CN(CC(=O)Nc1cccnc1)c1nc2c(F)cccc2s1,315.07213,[M-H]-,60.0,test,CN(CC(=O)Nc1cccnc1)c1nc2c(F)cccc2s1 +512429,CN(CC(=O)Nc1cccnc1)c1nc2c(F)cccc2s1,315.07213,[M-H]-,20.0,test,CN(CC(=O)Nc1cccnc1)c1nc2c(F)cccc2s1 +512430,CN(CC(=O)Nc1cccnc1)c1nc2c(F)cccc2s1,351.04881,[M+Cl]-,20.0,test,CN(CC(=O)Nc1cccnc1)c1nc2c(F)cccc2s1 +512431,CN(CC(=O)Nc1cccnc1)c1nc2c(F)cccc2s1,351.04881,[M+Cl]-,60.0,test,CN(CC(=O)Nc1cccnc1)c1nc2c(F)cccc2s1 +512432,CN(CC(=O)Nc1cccnc1)c1nc2c(F)cccc2s1,317.08669,[M+H]+,20.0,test,CN(CC(=O)Nc1cccnc1)c1nc2c(F)cccc2s1 +512433,CN(CC(=O)Nc1cccnc1)c1nc2c(F)cccc2s1,317.08669,[M+H]+,20.0,test,CN(CC(=O)Nc1cccnc1)c1nc2c(F)cccc2s1 +512434,CN(CC(=O)Nc1cccnc1)c1nc2c(F)cccc2s1,317.08669,[M+H]+,60.0,test,CN(CC(=O)Nc1cccnc1)c1nc2c(F)cccc2s1 +512435,CN(CC(=O)Nc1cccnc1)c1nc2c(F)cccc2s1,317.08669,[M+H]+,30.0,test,CN(CC(=O)Nc1cccnc1)c1nc2c(F)cccc2s1 +512436,CN(CC(=O)Nc1cccnc1)c1nc2c(F)cccc2s1,317.08669,[M+H]+,20.0,test,CN(CC(=O)Nc1cccnc1)c1nc2c(F)cccc2s1 +512437,CN(CC(=O)Nc1cccnc1)c1nc2c(F)cccc2s1,317.08669,[M+H]+,60.0,test,CN(CC(=O)Nc1cccnc1)c1nc2c(F)cccc2s1 +512438,CN(CC(=O)Nc1cccnc1)c1nc2c(F)cccc2s1,317.08669,[M+H]+,30.0,test,CN(CC(=O)Nc1cccnc1)c1nc2c(F)cccc2s1 +512439,CN(CC(=O)Nc1cccnc1)c1nc2c(F)cccc2s1,317.08669,[M+H]+,20.0,test,CN(CC(=O)Nc1cccnc1)c1nc2c(F)cccc2s1 +512440,Fc1ccccc1OCCSc1nnnn1-c1ccccc1,317.08669,[M+H]+,20.0,test,Fc1ccccc1OCCSc1nnnn1-c1ccccc1 +512441,Fc1ccccc1OCCSc1nnnn1-c1ccccc1,317.08669,[M+H]+,20.0,test,Fc1ccccc1OCCSc1nnnn1-c1ccccc1 +512442,Fc1ccccc1OCCSc1nnnn1-c1ccccc1,317.08669,[M+H]+,60.0,test,Fc1ccccc1OCCSc1nnnn1-c1ccccc1 +512443,Fc1ccccc1OCCSc1nnnn1-c1ccccc1,317.08669,[M+H]+,30.0,test,Fc1ccccc1OCCSc1nnnn1-c1ccccc1 +512444,Fc1ccccc1OCCSc1nnnn1-c1ccccc1,317.08669,[M+H]+,20.0,test,Fc1ccccc1OCCSc1nnnn1-c1ccccc1 +512445,Fc1ccccc1OCCSc1nnnn1-c1ccccc1,317.08669,[M+H]+,60.0,test,Fc1ccccc1OCCSc1nnnn1-c1ccccc1 +512446,Fc1ccccc1OCCSc1nnnn1-c1ccccc1,317.08669,[M+H]+,30.0,test,Fc1ccccc1OCCSc1nnnn1-c1ccccc1 +512447,Fc1ccccc1OCCSc1nnnn1-c1ccccc1,317.08669,[M+H]+,20.0,test,Fc1ccccc1OCCSc1nnnn1-c1ccccc1 +512448,O=C(NCc1cc2ccccc2[nH]1)c1cc(=O)[nH]cc1,266.0935,[M-H]-,20.0,test,O=C(NCc1cc2ccccc2[nH]1)c1cc[nH]c(=O)c1 +512449,O=C(NCc1cc2ccccc2[nH]1)c1cc(=O)[nH]cc1,266.0935,[M-H]-,20.0,test,O=C(NCc1cc2ccccc2[nH]1)c1cc[nH]c(=O)c1 +512450,O=C(NCc1cc2ccccc2[nH]1)c1cc(=O)[nH]cc1,266.0935,[M-H]-,60.0,test,O=C(NCc1cc2ccccc2[nH]1)c1cc[nH]c(=O)c1 +512451,O=C(NCc1cc2ccccc2[nH]1)c1cc(=O)[nH]cc1,266.0935,[M-H]-,30.0,test,O=C(NCc1cc2ccccc2[nH]1)c1cc[nH]c(=O)c1 +512452,O=C(NCc1cc2ccccc2[nH]1)c1cc(=O)[nH]cc1,266.0935,[M-H]-,20.0,test,O=C(NCc1cc2ccccc2[nH]1)c1cc[nH]c(=O)c1 +512453,O=C(NCc1cc2ccccc2[nH]1)c1cc(=O)[nH]cc1,266.0935,[M-H]-,60.0,test,O=C(NCc1cc2ccccc2[nH]1)c1cc[nH]c(=O)c1 +512454,O=C(NCc1cc2ccccc2[nH]1)c1cc(=O)[nH]cc1,266.0935,[M-H]-,30.0,test,O=C(NCc1cc2ccccc2[nH]1)c1cc[nH]c(=O)c1 +512455,O=C(NCc1cc2ccccc2[nH]1)c1cc(=O)[nH]cc1,266.0935,[M-H]-,20.0,test,O=C(NCc1cc2ccccc2[nH]1)c1cc[nH]c(=O)c1 +512456,O=C(NCc1cc2ccccc2[nH]1)c1cc(=O)[nH]cc1,302.07018,[M+Cl]-,20.0,test,O=C(NCc1cc2ccccc2[nH]1)c1cc[nH]c(=O)c1 +512457,O=C(NCc1cc2ccccc2[nH]1)c1cc(=O)[nH]cc1,302.07018,[M+Cl]-,15.0,test,O=C(NCc1cc2ccccc2[nH]1)c1cc[nH]c(=O)c1 +512458,O=C(NCc1cc2ccccc2[nH]1)c1cc(=O)[nH]cc1,302.07018,[M+Cl]-,20.0,test,O=C(NCc1cc2ccccc2[nH]1)c1cc[nH]c(=O)c1 +512459,O=C(NCc1cc2ccccc2[nH]1)c1cc(=O)[nH]cc1,312.09898,[M+FA]-,20.0,test,O=C(NCc1cc2ccccc2[nH]1)c1cc[nH]c(=O)c1 +512460,O=C(NCc1cc2ccccc2[nH]1)c1cc(=O)[nH]cc1,312.09898,[M+FA]-,20.0,test,O=C(NCc1cc2ccccc2[nH]1)c1cc[nH]c(=O)c1 +512461,O=C(NCc1cc2ccccc2[nH]1)c1cc(=O)[nH]cc1,312.09898,[M+FA]-,60.0,test,O=C(NCc1cc2ccccc2[nH]1)c1cc[nH]c(=O)c1 +512462,O=C(NCc1cc2ccccc2[nH]1)c1cc(=O)[nH]cc1,312.09898,[M+FA]-,15.0,test,O=C(NCc1cc2ccccc2[nH]1)c1cc[nH]c(=O)c1 +512463,O=C(NCc1cc2ccccc2[nH]1)c1cc(=O)[nH]cc1,312.09898,[M+FA]-,20.0,test,O=C(NCc1cc2ccccc2[nH]1)c1cc[nH]c(=O)c1 +512464,O=C(NCc1cc2ccccc2[nH]1)c1cc(=O)[nH]cc1,268.10805,[M+H]+,15.0,test,O=C(NCc1cc2ccccc2[nH]1)c1cc[nH]c(=O)c1 +512465,O=C(NCc1cc2ccccc2[nH]1)c1cc(=O)[nH]cc1,268.10805,[M+H]+,15.0,test,O=C(NCc1cc2ccccc2[nH]1)c1cc[nH]c(=O)c1 +512466,O=C(NCc1cc2ccccc2[nH]1)c1cc(=O)[nH]cc1,268.10805,[M+H]+,20.0,test,O=C(NCc1cc2ccccc2[nH]1)c1cc[nH]c(=O)c1 +512467,O=C(NCc1cc2ccccc2[nH]1)c1cc(=O)[nH]cc1,268.10805,[M+H]+,60.0,test,O=C(NCc1cc2ccccc2[nH]1)c1cc[nH]c(=O)c1 +512468,O=C(NCc1cc2ccccc2[nH]1)c1cc(=O)[nH]cc1,268.10805,[M+H]+,15.0,test,O=C(NCc1cc2ccccc2[nH]1)c1cc[nH]c(=O)c1 +512469,COC(=O)Nc1nc2ccc([S+]([O-])c3ccccc3)cc2[nH]1,314.06049,[M-H]-,20.0,test,COC(=O)Nc1nc2ccc([S+]([O-])c3ccccc3)cc2[nH]1 +512470,COC(=O)Nc1nc2ccc([S+]([O-])c3ccccc3)cc2[nH]1,314.06049,[M-H]-,20.0,test,COC(=O)Nc1nc2ccc([S+]([O-])c3ccccc3)cc2[nH]1 +512471,COC(=O)Nc1nc2ccc([S+]([O-])c3ccccc3)cc2[nH]1,314.06049,[M-H]-,60.0,test,COC(=O)Nc1nc2ccc([S+]([O-])c3ccccc3)cc2[nH]1 +512472,COC(=O)Nc1nc2ccc([S+]([O-])c3ccccc3)cc2[nH]1,314.06049,[M-H]-,30.0,test,COC(=O)Nc1nc2ccc([S+]([O-])c3ccccc3)cc2[nH]1 +512473,COC(=O)Nc1nc2ccc([S+]([O-])c3ccccc3)cc2[nH]1,314.06049,[M-H]-,20.0,test,COC(=O)Nc1nc2ccc([S+]([O-])c3ccccc3)cc2[nH]1 +512474,COC(=O)Nc1nc2ccc([S+]([O-])c3ccccc3)cc2[nH]1,316.07504,[M+H]+,20.0,test,COC(=O)Nc1nc2ccc([S+]([O-])c3ccccc3)cc2[nH]1 +512475,COC(=O)Nc1nc2ccc([S+]([O-])c3ccccc3)cc2[nH]1,316.07504,[M+H]+,20.0,test,COC(=O)Nc1nc2ccc([S+]([O-])c3ccccc3)cc2[nH]1 +512476,COC(=O)Nc1nc2ccc([S+]([O-])c3ccccc3)cc2[nH]1,316.07504,[M+H]+,60.0,test,COC(=O)Nc1nc2ccc([S+]([O-])c3ccccc3)cc2[nH]1 +512477,COC(=O)Nc1nc2ccc([S+]([O-])c3ccccc3)cc2[nH]1,316.07504,[M+H]+,20.0,test,COC(=O)Nc1nc2ccc([S+]([O-])c3ccccc3)cc2[nH]1 +512478,COC(=O)Nc1nc2ccc([S+]([O-])c3ccccc3)cc2[nH]1,316.07504,[M+H]+,45.0,test,COC(=O)Nc1nc2ccc([S+]([O-])c3ccccc3)cc2[nH]1 +512479,COc1ccccc1C(=O)Nc1nnc(Cc2cccs2)o1,314.06049,[M-H]-,20.0,test,COc1ccccc1C(=O)Nc1nnc(Cc2cccs2)o1 +512480,COc1ccccc1C(=O)Nc1nnc(Cc2cccs2)o1,314.06049,[M-H]-,20.0,test,COc1ccccc1C(=O)Nc1nnc(Cc2cccs2)o1 +512481,COc1ccccc1C(=O)Nc1nnc(Cc2cccs2)o1,314.06049,[M-H]-,60.0,test,COc1ccccc1C(=O)Nc1nnc(Cc2cccs2)o1 +512482,COc1ccccc1C(=O)Nc1nnc(Cc2cccs2)o1,314.06049,[M-H]-,30.0,test,COc1ccccc1C(=O)Nc1nnc(Cc2cccs2)o1 +512483,COc1ccccc1C(=O)Nc1nnc(Cc2cccs2)o1,314.06049,[M-H]-,20.0,test,COc1ccccc1C(=O)Nc1nnc(Cc2cccs2)o1 +512484,CCOC(=O)c1c[nH]c2c(c1=O)c1c(cc2)c(SC)ncn1,316.07504,[M+H]+,20.0,test,CCOC(=O)c1c[nH]c2ccc3c(SC)ncnc3c2c1=O +512485,CCOC(=O)c1c[nH]c2c(c1=O)c1c(cc2)c(SC)ncn1,316.07504,[M+H]+,20.0,test,CCOC(=O)c1c[nH]c2ccc3c(SC)ncnc3c2c1=O +512486,CCOC(=O)c1c[nH]c2c(c1=O)c1c(cc2)c(SC)ncn1,316.07504,[M+H]+,60.0,test,CCOC(=O)c1c[nH]c2ccc3c(SC)ncnc3c2c1=O +512487,CCOC(=O)c1c[nH]c2c(c1=O)c1c(cc2)c(SC)ncn1,316.07504,[M+H]+,20.0,test,CCOC(=O)c1c[nH]c2ccc3c(SC)ncnc3c2c1=O +512488,CCOC(=O)c1c[nH]c2c(c1=O)c1c(cc2)c(SC)ncn1,316.07504,[M+H]+,45.0,test,CCOC(=O)c1c[nH]c2ccc3c(SC)ncnc3c2c1=O +512489,COc1ccccc1C(=O)Nc1nnc(Cc2cccs2)o1,316.07504,[M+H]+,20.0,test,COc1ccccc1C(=O)Nc1nnc(Cc2cccs2)o1 +512490,COc1ccccc1C(=O)Nc1nnc(Cc2cccs2)o1,316.07504,[M+H]+,20.0,test,COc1ccccc1C(=O)Nc1nnc(Cc2cccs2)o1 +512491,COc1ccccc1C(=O)Nc1nnc(Cc2cccs2)o1,316.07504,[M+H]+,60.0,test,COc1ccccc1C(=O)Nc1nnc(Cc2cccs2)o1 +512492,COc1ccccc1C(=O)Nc1nnc(Cc2cccs2)o1,316.07504,[M+H]+,30.0,test,COc1ccccc1C(=O)Nc1nnc(Cc2cccs2)o1 +512493,COc1ccccc1C(=O)Nc1nnc(Cc2cccs2)o1,316.07504,[M+H]+,20.0,test,COc1ccccc1C(=O)Nc1nnc(Cc2cccs2)o1 +512494,COc1ccccc1C(=O)Nc1nnc(Cc2cccs2)o1,316.07504,[M+H]+,60.0,test,COc1ccccc1C(=O)Nc1nnc(Cc2cccs2)o1 +512495,COc1ccccc1C(=O)Nc1nnc(Cc2cccs2)o1,316.07504,[M+H]+,30.0,test,COc1ccccc1C(=O)Nc1nnc(Cc2cccs2)o1 +512496,COc1ccccc1C(=O)Nc1nnc(Cc2cccs2)o1,316.07504,[M+H]+,20.0,test,COc1ccccc1C(=O)Nc1nnc(Cc2cccs2)o1 +512497,O=C(CCCN1C(=O)c2ccccc2C1=O)Nc1nccs1,314.06049,[M-H]-,20.0,test,O=C(CCCN1C(=O)c2ccccc2C1=O)Nc1nccs1 +512498,O=C(CCCN1C(=O)c2ccccc2C1=O)Nc1nccs1,314.06049,[M-H]-,20.0,test,O=C(CCCN1C(=O)c2ccccc2C1=O)Nc1nccs1 +512499,O=C(CCCN1C(=O)c2ccccc2C1=O)Nc1nccs1,314.06049,[M-H]-,60.0,test,O=C(CCCN1C(=O)c2ccccc2C1=O)Nc1nccs1 +512500,O=C(CCCN1C(=O)c2ccccc2C1=O)Nc1nccs1,314.06049,[M-H]-,30.0,test,O=C(CCCN1C(=O)c2ccccc2C1=O)Nc1nccs1 +512501,O=C(CCCN1C(=O)c2ccccc2C1=O)Nc1nccs1,314.06049,[M-H]-,20.0,test,O=C(CCCN1C(=O)c2ccccc2C1=O)Nc1nccs1 +512502,CCOC(=O)c1sc2nc(-c3ccncc3)[nH]c(=O)c2c1C,314.06049,[M-H]-,20.0,test,CCOC(=O)c1sc2nc(-c3ccncc3)[nH]c(=O)c2c1C +512503,CCOC(=O)c1sc2nc(-c3ccncc3)[nH]c(=O)c2c1C,314.06049,[M-H]-,20.0,test,CCOC(=O)c1sc2nc(-c3ccncc3)[nH]c(=O)c2c1C +512504,CCOC(=O)c1sc2nc(-c3ccncc3)[nH]c(=O)c2c1C,314.06049,[M-H]-,45.0,test,CCOC(=O)c1sc2nc(-c3ccncc3)[nH]c(=O)c2c1C +512505,CCOC(=O)c1sc2nc(-c3ccncc3)[nH]c(=O)c2c1C,314.06049,[M-H]-,60.0,test,CCOC(=O)c1sc2nc(-c3ccncc3)[nH]c(=O)c2c1C +512506,CCOC(=O)c1sc2nc(-c3ccncc3)[nH]c(=O)c2c1C,314.06049,[M-H]-,20.0,test,CCOC(=O)c1sc2nc(-c3ccncc3)[nH]c(=O)c2c1C +512507,O=C(CCCN1C(=O)c2ccccc2C1=O)Nc1nccs1,316.07504,[M+H]+,20.0,test,O=C(CCCN1C(=O)c2ccccc2C1=O)Nc1nccs1 +512508,O=C(CCCN1C(=O)c2ccccc2C1=O)Nc1nccs1,316.07504,[M+H]+,20.0,test,O=C(CCCN1C(=O)c2ccccc2C1=O)Nc1nccs1 +512509,O=C(CCCN1C(=O)c2ccccc2C1=O)Nc1nccs1,316.07504,[M+H]+,60.0,test,O=C(CCCN1C(=O)c2ccccc2C1=O)Nc1nccs1 +512510,O=C(CCCN1C(=O)c2ccccc2C1=O)Nc1nccs1,316.07504,[M+H]+,30.0,test,O=C(CCCN1C(=O)c2ccccc2C1=O)Nc1nccs1 +512511,O=C(CCCN1C(=O)c2ccccc2C1=O)Nc1nccs1,316.07504,[M+H]+,20.0,test,O=C(CCCN1C(=O)c2ccccc2C1=O)Nc1nccs1 +512512,O=C(CCCN1C(=O)c2ccccc2C1=O)Nc1nccs1,316.07504,[M+H]+,30.0,test,O=C(CCCN1C(=O)c2ccccc2C1=O)Nc1nccs1 +512513,O=C(CCCN1C(=O)c2ccccc2C1=O)Nc1nccs1,316.07504,[M+H]+,60.0,test,O=C(CCCN1C(=O)c2ccccc2C1=O)Nc1nccs1 +512514,O=C(CCCN1C(=O)c2ccccc2C1=O)Nc1nccs1,316.07504,[M+H]+,20.0,test,O=C(CCCN1C(=O)c2ccccc2C1=O)Nc1nccs1 +512515,Cc1ccccc1NC(=O)CSc1nnc(-c2ccco2)o1,316.07504,[M+H]+,20.0,test,Cc1ccccc1NC(=O)CSc1nnc(-c2ccco2)o1 +512516,Cc1ccccc1NC(=O)CSc1nnc(-c2ccco2)o1,316.07504,[M+H]+,20.0,test,Cc1ccccc1NC(=O)CSc1nnc(-c2ccco2)o1 +512517,Cc1ccccc1NC(=O)CSc1nnc(-c2ccco2)o1,316.07504,[M+H]+,60.0,test,Cc1ccccc1NC(=O)CSc1nnc(-c2ccco2)o1 +512518,Cc1ccccc1NC(=O)CSc1nnc(-c2ccco2)o1,316.07504,[M+H]+,30.0,test,Cc1ccccc1NC(=O)CSc1nnc(-c2ccco2)o1 +512519,Cc1ccccc1NC(=O)CSc1nnc(-c2ccco2)o1,316.07504,[M+H]+,20.0,test,Cc1ccccc1NC(=O)CSc1nnc(-c2ccco2)o1 +512520,CCOC(=O)c1c[nH]c2ccc3c(SC)ncnc3c2c1=O,316.07504,[M+H]+,20.0,test,CCOC(=O)c1c[nH]c2ccc3c(SC)ncnc3c2c1=O +512521,CCOC(=O)c1c[nH]c2ccc3c(SC)ncnc3c2c1=O,316.07504,[M+H]+,20.0,test,CCOC(=O)c1c[nH]c2ccc3c(SC)ncnc3c2c1=O +512522,CCOC(=O)c1c[nH]c2ccc3c(SC)ncnc3c2c1=O,316.07504,[M+H]+,45.0,test,CCOC(=O)c1c[nH]c2ccc3c(SC)ncnc3c2c1=O +512523,CCOC(=O)c1c[nH]c2ccc3c(SC)ncnc3c2c1=O,316.07504,[M+H]+,60.0,test,CCOC(=O)c1c[nH]c2ccc3c(SC)ncnc3c2c1=O +512524,CCOC(=O)c1c[nH]c2ccc3c(SC)ncnc3c2c1=O,316.07504,[M+H]+,20.0,test,CCOC(=O)c1c[nH]c2ccc3c(SC)ncnc3c2c1=O +512525,CCOC(=O)c1sc2nc(-c3ccncc3)[nH]c(=O)c2c1C,316.07504,[M+H]+,20.0,test,CCOC(=O)c1sc2nc(-c3ccncc3)[nH]c(=O)c2c1C +512526,CCOC(=O)c1sc2nc(-c3ccncc3)[nH]c(=O)c2c1C,316.07504,[M+H]+,20.0,test,CCOC(=O)c1sc2nc(-c3ccncc3)[nH]c(=O)c2c1C +512527,CCOC(=O)c1sc2nc(-c3ccncc3)[nH]c(=O)c2c1C,316.07504,[M+H]+,45.0,test,CCOC(=O)c1sc2nc(-c3ccncc3)[nH]c(=O)c2c1C +512528,CCOC(=O)c1sc2nc(-c3ccncc3)[nH]c(=O)c2c1C,316.07504,[M+H]+,60.0,test,CCOC(=O)c1sc2nc(-c3ccncc3)[nH]c(=O)c2c1C +512529,CCOC(=O)c1sc2nc(-c3ccncc3)[nH]c(=O)c2c1C,316.07504,[M+H]+,20.0,test,CCOC(=O)c1sc2nc(-c3ccncc3)[nH]c(=O)c2c1C +512530,CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O,330.0554,[M-H]-,20.0,test,CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O +512531,CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O,330.0554,[M-H]-,20.0,test,CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O +512532,CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O,330.0554,[M-H]-,60.0,test,CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O +512533,CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O,330.0554,[M-H]-,30.0,test,CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O +512534,CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O,330.0554,[M-H]-,20.0,test,CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O +512535,CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O,332.06995,[M+H]+,20.0,test,CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O +512536,CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O,332.06995,[M+H]+,20.0,test,CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O +512537,CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O,332.06995,[M+H]+,60.0,test,CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O +512538,CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O,332.06995,[M+H]+,30.0,test,CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O +512539,CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O,332.06995,[M+H]+,20.0,test,CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O +512540,CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O,332.06995,[M+H]+,60.0,test,CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O +512541,CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O,332.06995,[M+H]+,30.0,test,CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O +512542,CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O,332.06995,[M+H]+,20.0,test,CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O +512543,CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O,330.0554,[M-H]-,20.0,test,CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O +512544,CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O,330.0554,[M-H]-,20.0,test,CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O +512545,CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O,330.0554,[M-H]-,30.0,test,CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O +512546,CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O,330.0554,[M-H]-,60.0,test,CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O +512547,CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O,330.0554,[M-H]-,20.0,test,CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O +512548,CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O,330.0554,[M-H]-,30.0,test,CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O +512549,CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O,330.0554,[M-H]-,60.0,test,CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O +512550,CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O,330.0554,[M-H]-,20.0,test,CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O +512551,CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O,332.06995,[M+H]+,20.0,test,CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O +512552,CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O,332.06995,[M+H]+,20.0,test,CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O +512553,CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O,332.06995,[M+H]+,60.0,test,CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O +512554,CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O,332.06995,[M+H]+,30.0,test,CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O +512555,CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O,332.06995,[M+H]+,20.0,test,CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O +512556,CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O,332.06995,[M+H]+,60.0,test,CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O +512557,CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O,332.06995,[M+H]+,30.0,test,CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O +512558,CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O,332.06995,[M+H]+,20.0,test,CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O +512559,CN(c1c2sccc2ncn1)C1CN(c2nccnc2C#N)C1,324.10259,[M+H]+,20.0,test,CN(c1ncnc2ccsc12)C1CN(c2nccnc2C#N)C1 +512560,CN(c1c2sccc2ncn1)C1CN(c2nccnc2C#N)C1,324.10259,[M+H]+,20.0,test,CN(c1ncnc2ccsc12)C1CN(c2nccnc2C#N)C1 +512561,CN(c1c2sccc2ncn1)C1CN(c2nccnc2C#N)C1,324.10259,[M+H]+,60.0,test,CN(c1ncnc2ccsc12)C1CN(c2nccnc2C#N)C1 +512562,CN(c1c2sccc2ncn1)C1CN(c2nccnc2C#N)C1,324.10259,[M+H]+,20.0,test,CN(c1ncnc2ccsc12)C1CN(c2nccnc2C#N)C1 +512563,CN(c1c2sccc2ncn1)C1CN(c2nccnc2C#N)C1,324.10259,[M+H]+,45.0,test,CN(c1ncnc2ccsc12)C1CN(c2nccnc2C#N)C1 +512564,CN(c1c2sccc2ncn1)C1CN(c2nccnc2C#N)C1,324.10259,[M+H]+,60.0,test,CN(c1ncnc2ccsc12)C1CN(c2nccnc2C#N)C1 +512565,CN(c1c2sccc2ncn1)C1CN(c2nccnc2C#N)C1,324.10259,[M+H]+,20.0,test,CN(c1ncnc2ccsc12)C1CN(c2nccnc2C#N)C1 +512566,CN(c1c2sccc2ncn1)C1CN(c2nccnc2C#N)C1,324.10259,[M+H]+,45.0,test,CN(c1ncnc2ccsc12)C1CN(c2nccnc2C#N)C1 +512567,c1ccc(-c2csc(CCNc3ccc4nnnn4n3)n2)cc1,322.08804,[M-H]-,20.0,test,c1ccc(-c2csc(CCNc3ccc4nnnn4n3)n2)cc1 +512568,c1ccc(-c2csc(CCNc3ccc4nnnn4n3)n2)cc1,322.08804,[M-H]-,20.0,test,c1ccc(-c2csc(CCNc3ccc4nnnn4n3)n2)cc1 +512569,c1ccc(-c2csc(CCNc3ccc4nnnn4n3)n2)cc1,322.08804,[M-H]-,60.0,test,c1ccc(-c2csc(CCNc3ccc4nnnn4n3)n2)cc1 +512570,c1ccc(-c2csc(CCNc3ccc4nnnn4n3)n2)cc1,322.08804,[M-H]-,30.0,test,c1ccc(-c2csc(CCNc3ccc4nnnn4n3)n2)cc1 +512571,c1ccc(-c2csc(CCNc3ccc4nnnn4n3)n2)cc1,322.08804,[M-H]-,20.0,test,c1ccc(-c2csc(CCNc3ccc4nnnn4n3)n2)cc1 +512572,c1ccc(-c2csc(CCNc3ccc4nnnn4n3)n2)cc1,322.08804,[M-H]-,20.0,test,c1ccc(-c2csc(CCNc3ccc4nnnn4n3)n2)cc1 +512573,c1ccc(-c2csc(CCNc3ccc4nnnn4n3)n2)cc1,322.08804,[M-H]-,30.0,test,c1ccc(-c2csc(CCNc3ccc4nnnn4n3)n2)cc1 +512574,c1ccc(-c2csc(CCNc3ccc4nnnn4n3)n2)cc1,322.08804,[M-H]-,60.0,test,c1ccc(-c2csc(CCNc3ccc4nnnn4n3)n2)cc1 +512575,c1ccc(-c2csc(CCNc3ccc4nnnn4n3)n2)cc1,358.06471,[M+Cl]-,20.0,test,c1ccc(-c2csc(CCNc3ccc4nnnn4n3)n2)cc1 +512576,c1ccc(-c2csc(CCNc3ccc4nnnn4n3)n2)cc1,358.06471,[M+Cl]-,20.0,test,c1ccc(-c2csc(CCNc3ccc4nnnn4n3)n2)cc1 +512577,c1ccc(-c2csc(CCNc3ccc4nnnn4n3)n2)cc1,358.06471,[M+Cl]-,60.0,test,c1ccc(-c2csc(CCNc3ccc4nnnn4n3)n2)cc1 +512578,c1ccc(-c2csc(CCNc3ccc4nnnn4n3)n2)cc1,358.06471,[M+Cl]-,15.0,test,c1ccc(-c2csc(CCNc3ccc4nnnn4n3)n2)cc1 +512579,c1ccc(-c2csc(CCNc3ccc4nnnn4n3)n2)cc1,358.06471,[M+Cl]-,20.0,test,c1ccc(-c2csc(CCNc3ccc4nnnn4n3)n2)cc1 +512580,c1ccc(-c2csc(CCNc3ccc4nnnn4n3)n2)cc1,368.09352,[M+FA]-,15.0,test,c1ccc(-c2csc(CCNc3ccc4nnnn4n3)n2)cc1 +512581,c1ccc(-c2csc(CCNc3ccc4nnnn4n3)n2)cc1,368.09352,[M+FA]-,15.0,test,c1ccc(-c2csc(CCNc3ccc4nnnn4n3)n2)cc1 +512582,c1ccc(-c2csc(CCNc3ccc4nnnn4n3)n2)cc1,368.09352,[M+FA]-,60.0,test,c1ccc(-c2csc(CCNc3ccc4nnnn4n3)n2)cc1 +512583,CN(c1ncnc2ccsc12)C1CN(c2nccnc2C#N)C1,324.10259,[M+H]+,20.0,test,CN(c1ncnc2ccsc12)C1CN(c2nccnc2C#N)C1 +512584,CN(c1ncnc2ccsc12)C1CN(c2nccnc2C#N)C1,324.10259,[M+H]+,20.0,test,CN(c1ncnc2ccsc12)C1CN(c2nccnc2C#N)C1 +512585,CN(c1ncnc2ccsc12)C1CN(c2nccnc2C#N)C1,324.10259,[M+H]+,45.0,test,CN(c1ncnc2ccsc12)C1CN(c2nccnc2C#N)C1 +512586,CN(c1ncnc2ccsc12)C1CN(c2nccnc2C#N)C1,324.10259,[M+H]+,60.0,test,CN(c1ncnc2ccsc12)C1CN(c2nccnc2C#N)C1 +512587,CN(c1ncnc2ccsc12)C1CN(c2nccnc2C#N)C1,324.10259,[M+H]+,20.0,test,CN(c1ncnc2ccsc12)C1CN(c2nccnc2C#N)C1 +512588,CN(c1ncnc2ccsc12)C1CN(c2nccnc2C#N)C1,324.10259,[M+H]+,60.0,test,CN(c1ncnc2ccsc12)C1CN(c2nccnc2C#N)C1 +512589,CN(c1ncnc2ccsc12)C1CN(c2nccnc2C#N)C1,324.10259,[M+H]+,45.0,test,CN(c1ncnc2ccsc12)C1CN(c2nccnc2C#N)C1 +512590,CN(c1ncnc2ccsc12)C1CN(c2nccnc2C#N)C1,324.10259,[M+H]+,20.0,test,CN(c1ncnc2ccsc12)C1CN(c2nccnc2C#N)C1 +512591,c1ccc(-c2csc(CCNc3ccc4nnnn4n3)n2)cc1,324.10259,[M+H]+,20.0,test,c1ccc(-c2csc(CCNc3ccc4nnnn4n3)n2)cc1 +512592,c1ccc(-c2csc(CCNc3ccc4nnnn4n3)n2)cc1,324.10259,[M+H]+,20.0,test,c1ccc(-c2csc(CCNc3ccc4nnnn4n3)n2)cc1 +512593,c1ccc(-c2csc(CCNc3ccc4nnnn4n3)n2)cc1,324.10259,[M+H]+,60.0,test,c1ccc(-c2csc(CCNc3ccc4nnnn4n3)n2)cc1 +512594,c1ccc(-c2csc(CCNc3ccc4nnnn4n3)n2)cc1,324.10259,[M+H]+,15.0,test,c1ccc(-c2csc(CCNc3ccc4nnnn4n3)n2)cc1 +512595,c1ccc(-c2csc(CCNc3ccc4nnnn4n3)n2)cc1,324.10259,[M+H]+,20.0,test,c1ccc(-c2csc(CCNc3ccc4nnnn4n3)n2)cc1 +512596,c1ccc(-c2csc(CCNc3ccc4nnnn4n3)n2)cc1,324.10259,[M+H]+,60.0,test,c1ccc(-c2csc(CCNc3ccc4nnnn4n3)n2)cc1 +512597,c1ccc(-c2csc(CCNc3ccc4nnnn4n3)n2)cc1,324.10259,[M+H]+,15.0,test,c1ccc(-c2csc(CCNc3ccc4nnnn4n3)n2)cc1 +512598,c1ccc(-c2csc(CCNc3ccc4nnnn4n3)n2)cc1,324.10259,[M+H]+,20.0,test,c1ccc(-c2csc(CCNc3ccc4nnnn4n3)n2)cc1 +512599,CCOC(=O)Cc1csc(NC(=S)NC(=O)c2ccccc2Br)n1,425.95872,[M-H]-,20.0,test,CCOC(=O)Cc1csc(NC(=S)NC(=O)c2ccccc2Br)n1 +512600,CCOC(=O)Cc1csc(NC(=S)NC(=O)c2ccccc2Br)n1,425.95872,[M-H]-,20.0,test,CCOC(=O)Cc1csc(NC(=S)NC(=O)c2ccccc2Br)n1 +512601,CCOC(=O)Cc1csc(NC(=S)NC(=O)c2ccccc2Br)n1,425.95872,[M-H]-,60.0,test,CCOC(=O)Cc1csc(NC(=S)NC(=O)c2ccccc2Br)n1 +512602,CCOC(=O)Cc1csc(NC(=S)NC(=O)c2ccccc2Br)n1,425.95872,[M-H]-,15.0,test,CCOC(=O)Cc1csc(NC(=S)NC(=O)c2ccccc2Br)n1 +512603,CCOC(=O)Cc1csc(NC(=S)NC(=O)c2ccccc2Br)n1,425.95872,[M-H]-,20.0,test,CCOC(=O)Cc1csc(NC(=S)NC(=O)c2ccccc2Br)n1 +512604,CCOC(=O)Cc1csc(NC(=S)NC(=O)c2ccccc2Br)n1,427.97327,[M+H]+,20.0,test,CCOC(=O)Cc1csc(NC(=S)NC(=O)c2ccccc2Br)n1 +512605,CCOC(=O)Cc1csc(NC(=S)NC(=O)c2ccccc2Br)n1,427.97327,[M+H]+,20.0,test,CCOC(=O)Cc1csc(NC(=S)NC(=O)c2ccccc2Br)n1 +512606,CCOC(=O)Cc1csc(NC(=S)NC(=O)c2ccccc2Br)n1,427.97327,[M+H]+,60.0,test,CCOC(=O)Cc1csc(NC(=S)NC(=O)c2ccccc2Br)n1 +512607,CCOC(=O)Cc1csc(NC(=S)NC(=O)c2ccccc2Br)n1,427.97327,[M+H]+,15.0,test,CCOC(=O)Cc1csc(NC(=S)NC(=O)c2ccccc2Br)n1 +512608,CCOC(=O)Cc1csc(NC(=S)NC(=O)c2ccccc2Br)n1,427.97327,[M+H]+,20.0,test,CCOC(=O)Cc1csc(NC(=S)NC(=O)c2ccccc2Br)n1 +512609,CCOC(=O)Cc1csc(NC(=S)NC(=O)c2ccccc2Br)n1,427.97327,[M+H]+,60.0,test,CCOC(=O)Cc1csc(NC(=S)NC(=O)c2ccccc2Br)n1 +512610,CCOC(=O)Cc1csc(NC(=S)NC(=O)c2ccccc2Br)n1,427.97327,[M+H]+,15.0,test,CCOC(=O)Cc1csc(NC(=S)NC(=O)c2ccccc2Br)n1 +512611,CCOC(=O)Cc1csc(NC(=S)NC(=O)c2ccccc2Br)n1,427.97327,[M+H]+,20.0,test,CCOC(=O)Cc1csc(NC(=S)NC(=O)c2ccccc2Br)n1 +512612,Brc1ccc2ncnc(N3CC(Cn4ccnc4)C3)c2c1,344.05053,[M+H]+,20.0,test,Brc1ccc2ncnc(N3CC(Cn4ccnc4)C3)c2c1 +512613,Brc1ccc2ncnc(N3CC(Cn4ccnc4)C3)c2c1,344.05053,[M+H]+,20.0,test,Brc1ccc2ncnc(N3CC(Cn4ccnc4)C3)c2c1 +512614,Brc1ccc2ncnc(N3CC(Cn4ccnc4)C3)c2c1,344.05053,[M+H]+,45.0,test,Brc1ccc2ncnc(N3CC(Cn4ccnc4)C3)c2c1 +512615,Brc1ccc2ncnc(N3CC(Cn4ccnc4)C3)c2c1,344.05053,[M+H]+,60.0,test,Brc1ccc2ncnc(N3CC(Cn4ccnc4)C3)c2c1 +512616,Brc1ccc2ncnc(N3CC(Cn4ccnc4)C3)c2c1,344.05053,[M+H]+,20.0,test,Brc1ccc2ncnc(N3CC(Cn4ccnc4)C3)c2c1 +512617,Brc1ccc2ncnc(N3CC(Cn4ccnc4)C3)c2c1,344.05053,[M+H]+,45.0,test,Brc1ccc2ncnc(N3CC(Cn4ccnc4)C3)c2c1 +512618,Brc1ccc2ncnc(N3CC(Cn4ccnc4)C3)c2c1,344.05053,[M+H]+,60.0,test,Brc1ccc2ncnc(N3CC(Cn4ccnc4)C3)c2c1 +512619,Brc1ccc2ncnc(N3CC(Cn4ccnc4)C3)c2c1,344.05053,[M+H]+,20.0,test,Brc1ccc2ncnc(N3CC(Cn4ccnc4)C3)c2c1 +512620,Cc1cnn(-c2cc(NCc3ccc(Br)cc3)ncn2)c1,344.05053,[M+H]+,20.0,test,Cc1cnn(-c2cc(NCc3ccc(Br)cc3)ncn2)c1 +512621,Cc1cnn(-c2cc(NCc3ccc(Br)cc3)ncn2)c1,344.05053,[M+H]+,20.0,test,Cc1cnn(-c2cc(NCc3ccc(Br)cc3)ncn2)c1 +512622,Cc1cnn(-c2cc(NCc3ccc(Br)cc3)ncn2)c1,344.05053,[M+H]+,45.0,test,Cc1cnn(-c2cc(NCc3ccc(Br)cc3)ncn2)c1 +512623,Cc1cnn(-c2cc(NCc3ccc(Br)cc3)ncn2)c1,344.05053,[M+H]+,60.0,test,Cc1cnn(-c2cc(NCc3ccc(Br)cc3)ncn2)c1 +512624,Cc1cnn(-c2cc(NCc3ccc(Br)cc3)ncn2)c1,344.05053,[M+H]+,20.0,test,Cc1cnn(-c2cc(NCc3ccc(Br)cc3)ncn2)c1 +512625,Cc1cnn(-c2cc(NCc3ccc(Br)cc3)ncn2)c1,344.05053,[M+H]+,45.0,test,Cc1cnn(-c2cc(NCc3ccc(Br)cc3)ncn2)c1 +512626,Cc1cnn(-c2cc(NCc3ccc(Br)cc3)ncn2)c1,344.05053,[M+H]+,60.0,test,Cc1cnn(-c2cc(NCc3ccc(Br)cc3)ncn2)c1 +512627,Cc1cnn(-c2cc(NCc3ccc(Br)cc3)ncn2)c1,344.05053,[M+H]+,20.0,test,Cc1cnn(-c2cc(NCc3ccc(Br)cc3)ncn2)c1 +512628,CCOc1ncccc1CNC(=O)c1cc(F)ccc1Cl,309.08006,[M+H]+,20.0,test,CCOc1ncccc1CNC(=O)c1cc(F)ccc1Cl +512629,CCOc1ncccc1CNC(=O)c1cc(F)ccc1Cl,309.08006,[M+H]+,20.0,test,CCOc1ncccc1CNC(=O)c1cc(F)ccc1Cl +512630,CCOc1ncccc1CNC(=O)c1cc(F)ccc1Cl,309.08006,[M+H]+,60.0,test,CCOc1ncccc1CNC(=O)c1cc(F)ccc1Cl +512631,CCOc1ncccc1CNC(=O)c1cc(F)ccc1Cl,309.08006,[M+H]+,30.0,test,CCOc1ncccc1CNC(=O)c1cc(F)ccc1Cl +512632,CCOc1ncccc1CNC(=O)c1cc(F)ccc1Cl,309.08006,[M+H]+,20.0,test,CCOc1ncccc1CNC(=O)c1cc(F)ccc1Cl +512633,CCOc1ncccc1CNC(=O)c1cc(F)ccc1Cl,309.08006,[M+H]+,60.0,test,CCOc1ncccc1CNC(=O)c1cc(F)ccc1Cl +512634,CCOc1ncccc1CNC(=O)c1cc(F)ccc1Cl,309.08006,[M+H]+,20.0,test,CCOc1ncccc1CNC(=O)c1cc(F)ccc1Cl +512635,CCOc1ncccc1CNC(=O)c1cc(F)ccc1Cl,309.08006,[M+H]+,30.0,test,CCOc1ncccc1CNC(=O)c1cc(F)ccc1Cl +512636,COc1ccc(S(=O)(=O)N2CCN(c3ncc(F)cn3)C(=O)C2)cc1Cl,401.04811,[M+H]+,20.0,test,COc1ccc(S(=O)(=O)N2CCN(c3ncc(F)cn3)C(=O)C2)cc1Cl +512637,COc1ccc(S(=O)(=O)N2CCN(c3ncc(F)cn3)C(=O)C2)cc1Cl,401.04811,[M+H]+,20.0,test,COc1ccc(S(=O)(=O)N2CCN(c3ncc(F)cn3)C(=O)C2)cc1Cl +512638,COc1ccc(S(=O)(=O)N2CCN(c3ncc(F)cn3)C(=O)C2)cc1Cl,401.04811,[M+H]+,60.0,test,COc1ccc(S(=O)(=O)N2CCN(c3ncc(F)cn3)C(=O)C2)cc1Cl +512639,COc1ccc(S(=O)(=O)N2CCN(c3ncc(F)cn3)C(=O)C2)cc1Cl,401.04811,[M+H]+,30.0,test,COc1ccc(S(=O)(=O)N2CCN(c3ncc(F)cn3)C(=O)C2)cc1Cl +512640,COc1ccc(S(=O)(=O)N2CCN(c3ncc(F)cn3)C(=O)C2)cc1Cl,401.04811,[M+H]+,20.0,test,COc1ccc(S(=O)(=O)N2CCN(c3ncc(F)cn3)C(=O)C2)cc1Cl +512641,COc1c(Cl)cc(CNc2n[nH]c(-c3ccco3)c2)cc1,302.07018,[M-H]-,20.0,test,COc1ccc(CNc2cc(-c3ccco3)[nH]n2)cc1Cl +512642,COc1c(Cl)cc(CNc2n[nH]c(-c3ccco3)c2)cc1,302.07018,[M-H]-,20.0,test,COc1ccc(CNc2cc(-c3ccco3)[nH]n2)cc1Cl +512643,COc1c(Cl)cc(CNc2n[nH]c(-c3ccco3)c2)cc1,302.07018,[M-H]-,60.0,test,COc1ccc(CNc2cc(-c3ccco3)[nH]n2)cc1Cl +512644,COc1c(Cl)cc(CNc2n[nH]c(-c3ccco3)c2)cc1,302.07018,[M-H]-,30.0,test,COc1ccc(CNc2cc(-c3ccco3)[nH]n2)cc1Cl +512645,COc1c(Cl)cc(CNc2n[nH]c(-c3ccco3)c2)cc1,302.07018,[M-H]-,20.0,test,COc1ccc(CNc2cc(-c3ccco3)[nH]n2)cc1Cl +512646,COc1c(Cl)cc(CNc2n[nH]c(-c3ccco3)c2)cc1,348.07566,[M+FA]-,20.0,test,COc1ccc(CNc2cc(-c3ccco3)[nH]n2)cc1Cl +512647,COc1c(Cl)cc(CNc2n[nH]c(-c3ccco3)c2)cc1,348.07566,[M+FA]-,20.0,test,COc1ccc(CNc2cc(-c3ccco3)[nH]n2)cc1Cl +512648,COc1c(Cl)cc(CNc2n[nH]c(-c3ccco3)c2)cc1,348.07566,[M+FA]-,60.0,test,COc1ccc(CNc2cc(-c3ccco3)[nH]n2)cc1Cl +512649,COc1c(Cl)cc(CNc2n[nH]c(-c3ccco3)c2)cc1,348.07566,[M+FA]-,15.0,test,COc1ccc(CNc2cc(-c3ccco3)[nH]n2)cc1Cl +512650,COc1c(Cl)cc(CNc2n[nH]c(-c3ccco3)c2)cc1,348.07566,[M+FA]-,20.0,test,COc1ccc(CNc2cc(-c3ccco3)[nH]n2)cc1Cl +512651,COc1c(Cl)cc(CNc2n[nH]c(-c3ccco3)c2)cc1,304.08473,[M+H]+,20.0,test,COc1ccc(CNc2cc(-c3ccco3)[nH]n2)cc1Cl +512652,COc1c(Cl)cc(CNc2n[nH]c(-c3ccco3)c2)cc1,304.08473,[M+H]+,20.0,test,COc1ccc(CNc2cc(-c3ccco3)[nH]n2)cc1Cl +512653,COc1c(Cl)cc(CNc2n[nH]c(-c3ccco3)c2)cc1,304.08473,[M+H]+,60.0,test,COc1ccc(CNc2cc(-c3ccco3)[nH]n2)cc1Cl +512654,COc1c(Cl)cc(CNc2n[nH]c(-c3ccco3)c2)cc1,304.08473,[M+H]+,30.0,test,COc1ccc(CNc2cc(-c3ccco3)[nH]n2)cc1Cl +512655,COc1c(Cl)cc(CNc2n[nH]c(-c3ccco3)c2)cc1,304.08473,[M+H]+,20.0,test,COc1ccc(CNc2cc(-c3ccco3)[nH]n2)cc1Cl +512656,Cc1ccccc1C(=O)NNC(=O)Nc1ccc(Cl)cc1,302.07018,[M-H]-,20.0,test,Cc1ccccc1C(=O)NNC(=O)Nc1ccc(Cl)cc1 +512657,Cc1ccccc1C(=O)NNC(=O)Nc1ccc(Cl)cc1,302.07018,[M-H]-,20.0,test,Cc1ccccc1C(=O)NNC(=O)Nc1ccc(Cl)cc1 +512658,Cc1ccccc1C(=O)NNC(=O)Nc1ccc(Cl)cc1,302.07018,[M-H]-,60.0,test,Cc1ccccc1C(=O)NNC(=O)Nc1ccc(Cl)cc1 +512659,Cc1ccccc1C(=O)NNC(=O)Nc1ccc(Cl)cc1,302.07018,[M-H]-,15.0,test,Cc1ccccc1C(=O)NNC(=O)Nc1ccc(Cl)cc1 +512660,Cc1ccccc1C(=O)NNC(=O)Nc1ccc(Cl)cc1,302.07018,[M-H]-,20.0,test,Cc1ccccc1C(=O)NNC(=O)Nc1ccc(Cl)cc1 +512661,Cc1ccccc1C(=O)NNC(=O)Nc1ccc(Cl)cc1,302.07018,[M-H]-,20.0,test,Cc1ccccc1C(=O)NNC(=O)Nc1ccc(Cl)cc1 +512662,Cc1ccccc1C(=O)NNC(=O)Nc1ccc(Cl)cc1,302.07018,[M-H]-,15.0,test,Cc1ccccc1C(=O)NNC(=O)Nc1ccc(Cl)cc1 +512663,Cc1ccccc1C(=O)NNC(=O)Nc1ccc(Cl)cc1,302.07018,[M-H]-,60.0,test,Cc1ccccc1C(=O)NNC(=O)Nc1ccc(Cl)cc1 +512664,Cc1ccccc1C(=O)NNC(=O)Nc1ccc(Cl)cc1,338.04685,[M+Cl]-,20.0,test,Cc1ccccc1C(=O)NNC(=O)Nc1ccc(Cl)cc1 +512665,Cc1ccccc1C(=O)NNC(=O)Nc1ccc(Cl)cc1,338.04685,[M+Cl]-,20.0,test,Cc1ccccc1C(=O)NNC(=O)Nc1ccc(Cl)cc1 +512666,Cc1ccccc1C(=O)NNC(=O)Nc1ccc(Cl)cc1,338.04685,[M+Cl]-,60.0,test,Cc1ccccc1C(=O)NNC(=O)Nc1ccc(Cl)cc1 +512667,Cc1ccccc1C(=O)NNC(=O)Nc1ccc(Cl)cc1,338.04685,[M+Cl]-,15.0,test,Cc1ccccc1C(=O)NNC(=O)Nc1ccc(Cl)cc1 +512668,Cc1ccccc1C(=O)NNC(=O)Nc1ccc(Cl)cc1,338.04685,[M+Cl]-,20.0,test,Cc1ccccc1C(=O)NNC(=O)Nc1ccc(Cl)cc1 +512669,O=C(Cc1ccccc1)NNC(=O)Nc1cccc(Cl)c1,302.07018,[M-H]-,20.0,test,O=C(Cc1ccccc1)NNC(=O)Nc1cccc(Cl)c1 +512670,O=C(Cc1ccccc1)NNC(=O)Nc1cccc(Cl)c1,302.07018,[M-H]-,20.0,test,O=C(Cc1ccccc1)NNC(=O)Nc1cccc(Cl)c1 +512671,O=C(Cc1ccccc1)NNC(=O)Nc1cccc(Cl)c1,302.07018,[M-H]-,30.0,test,O=C(Cc1ccccc1)NNC(=O)Nc1cccc(Cl)c1 +512672,O=C(Cc1ccccc1)NNC(=O)Nc1cccc(Cl)c1,302.07018,[M-H]-,60.0,test,O=C(Cc1ccccc1)NNC(=O)Nc1cccc(Cl)c1 +512673,O=C(Cc1ccccc1)NNC(=O)Nc1cccc(Cl)c1,302.07018,[M-H]-,15.0,test,O=C(Cc1ccccc1)NNC(=O)Nc1cccc(Cl)c1 +512674,O=C(Cc1ccccc1)NNC(=O)Nc1cccc(Cl)c1,302.07018,[M-H]-,20.0,test,O=C(Cc1ccccc1)NNC(=O)Nc1cccc(Cl)c1 +512675,O=C(Cc1ccccc1)NNC(=O)Nc1cccc(Cl)c1,302.07018,[M-H]-,20.0,test,O=C(Cc1ccccc1)NNC(=O)Nc1cccc(Cl)c1 +512676,O=C(Cc1ccccc1)NNC(=O)Nc1cccc(Cl)c1,302.07018,[M-H]-,60.0,test,O=C(Cc1ccccc1)NNC(=O)Nc1cccc(Cl)c1 +512677,O=C(Cc1ccccc1)NNC(=O)Nc1cccc(Cl)c1,338.04685,[M+Cl]-,20.0,test,O=C(Cc1ccccc1)NNC(=O)Nc1cccc(Cl)c1 +512678,O=C(Cc1ccccc1)NNC(=O)Nc1cccc(Cl)c1,338.04685,[M+Cl]-,20.0,test,O=C(Cc1ccccc1)NNC(=O)Nc1cccc(Cl)c1 +512679,O=C(Cc1ccccc1)NNC(=O)Nc1cccc(Cl)c1,338.04685,[M+Cl]-,60.0,test,O=C(Cc1ccccc1)NNC(=O)Nc1cccc(Cl)c1 +512680,O=C(Cc1ccccc1)NNC(=O)Nc1cccc(Cl)c1,338.04685,[M+Cl]-,15.0,test,O=C(Cc1ccccc1)NNC(=O)Nc1cccc(Cl)c1 +512681,O=C(Cc1ccccc1)NNC(=O)Nc1cccc(Cl)c1,338.04685,[M+Cl]-,20.0,test,O=C(Cc1ccccc1)NNC(=O)Nc1cccc(Cl)c1 +512682,O=C(Cc1ccccc1Cl)NNC(=O)Nc1ccccc1,302.07018,[M-H]-,20.0,test,O=C(Cc1ccccc1Cl)NNC(=O)Nc1ccccc1 +512683,O=C(Cc1ccccc1Cl)NNC(=O)Nc1ccccc1,302.07018,[M-H]-,20.0,test,O=C(Cc1ccccc1Cl)NNC(=O)Nc1ccccc1 +512684,O=C(Cc1ccccc1Cl)NNC(=O)Nc1ccccc1,302.07018,[M-H]-,60.0,test,O=C(Cc1ccccc1Cl)NNC(=O)Nc1ccccc1 +512685,O=C(Cc1ccccc1Cl)NNC(=O)Nc1ccccc1,302.07018,[M-H]-,15.0,test,O=C(Cc1ccccc1Cl)NNC(=O)Nc1ccccc1 +512686,O=C(Cc1ccccc1Cl)NNC(=O)Nc1ccccc1,302.07018,[M-H]-,20.0,test,O=C(Cc1ccccc1Cl)NNC(=O)Nc1ccccc1 +512687,O=C(Cc1ccccc1Cl)NNC(=O)Nc1ccccc1,302.07018,[M-H]-,15.0,test,O=C(Cc1ccccc1Cl)NNC(=O)Nc1ccccc1 +512688,O=C(Cc1ccccc1Cl)NNC(=O)Nc1ccccc1,302.07018,[M-H]-,20.0,test,O=C(Cc1ccccc1Cl)NNC(=O)Nc1ccccc1 +512689,O=C(Cc1ccccc1Cl)NNC(=O)Nc1ccccc1,302.07018,[M-H]-,60.0,test,O=C(Cc1ccccc1Cl)NNC(=O)Nc1ccccc1 +512690,COc1ccc(CNc2cc(-c3ccco3)[nH]n2)cc1Cl,304.08473,[M+H]+,20.0,test,COc1ccc(CNc2cc(-c3ccco3)[nH]n2)cc1Cl +512691,COc1ccc(CNc2cc(-c3ccco3)[nH]n2)cc1Cl,304.08473,[M+H]+,20.0,test,COc1ccc(CNc2cc(-c3ccco3)[nH]n2)cc1Cl +512692,COc1ccc(CNc2cc(-c3ccco3)[nH]n2)cc1Cl,304.08473,[M+H]+,60.0,test,COc1ccc(CNc2cc(-c3ccco3)[nH]n2)cc1Cl +512693,COc1ccc(CNc2cc(-c3ccco3)[nH]n2)cc1Cl,304.08473,[M+H]+,30.0,test,COc1ccc(CNc2cc(-c3ccco3)[nH]n2)cc1Cl +512694,COc1ccc(CNc2cc(-c3ccco3)[nH]n2)cc1Cl,304.08473,[M+H]+,20.0,test,COc1ccc(CNc2cc(-c3ccco3)[nH]n2)cc1Cl +512695,COc1ccc(CNc2cc(-c3ccco3)[nH]n2)cc1Cl,304.08473,[M+H]+,30.0,test,COc1ccc(CNc2cc(-c3ccco3)[nH]n2)cc1Cl +512696,COc1ccc(CNc2cc(-c3ccco3)[nH]n2)cc1Cl,304.08473,[M+H]+,60.0,test,COc1ccc(CNc2cc(-c3ccco3)[nH]n2)cc1Cl +512697,COc1ccc(CNc2cc(-c3ccco3)[nH]n2)cc1Cl,304.08473,[M+H]+,20.0,test,COc1ccc(CNc2cc(-c3ccco3)[nH]n2)cc1Cl +512698,O=C(Cc1ccccc1Cl)NNC(=O)Nc1ccccc1,304.08473,[M+H]+,20.0,test,O=C(Cc1ccccc1Cl)NNC(=O)Nc1ccccc1 +512699,O=C(Cc1ccccc1Cl)NNC(=O)Nc1ccccc1,304.08473,[M+H]+,20.0,test,O=C(Cc1ccccc1Cl)NNC(=O)Nc1ccccc1 +512700,O=C(Cc1ccccc1Cl)NNC(=O)Nc1ccccc1,304.08473,[M+H]+,60.0,test,O=C(Cc1ccccc1Cl)NNC(=O)Nc1ccccc1 +512701,O=C(Cc1ccccc1Cl)NNC(=O)Nc1ccccc1,304.08473,[M+H]+,15.0,test,O=C(Cc1ccccc1Cl)NNC(=O)Nc1ccccc1 +512702,O=C(Cc1ccccc1Cl)NNC(=O)Nc1ccccc1,304.08473,[M+H]+,20.0,test,O=C(Cc1ccccc1Cl)NNC(=O)Nc1ccccc1 +512703,COC(CNc1ncnc2ccc(Cl)cc12)c1ccco1,304.08473,[M+H]+,20.0,test,COC(CNc1ncnc2ccc(Cl)cc12)c1ccco1 +512704,COC(CNc1ncnc2ccc(Cl)cc12)c1ccco1,304.08473,[M+H]+,20.0,test,COC(CNc1ncnc2ccc(Cl)cc12)c1ccco1 +512705,COC(CNc1ncnc2ccc(Cl)cc12)c1ccco1,304.08473,[M+H]+,60.0,test,COC(CNc1ncnc2ccc(Cl)cc12)c1ccco1 +512706,COC(CNc1ncnc2ccc(Cl)cc12)c1ccco1,304.08473,[M+H]+,15.0,test,COC(CNc1ncnc2ccc(Cl)cc12)c1ccco1 +512707,COC(CNc1ncnc2ccc(Cl)cc12)c1ccco1,304.08473,[M+H]+,20.0,test,COC(CNc1ncnc2ccc(Cl)cc12)c1ccco1 +512708,COc1ccc(Cl)cc1NC(=O)c1cc(C2CC2)ncn1,304.08473,[M+H]+,20.0,test,COc1ccc(Cl)cc1NC(=O)c1cc(C2CC2)ncn1 +512709,COc1ccc(Cl)cc1NC(=O)c1cc(C2CC2)ncn1,304.08473,[M+H]+,20.0,test,COc1ccc(Cl)cc1NC(=O)c1cc(C2CC2)ncn1 +512710,COc1ccc(Cl)cc1NC(=O)c1cc(C2CC2)ncn1,304.08473,[M+H]+,60.0,test,COc1ccc(Cl)cc1NC(=O)c1cc(C2CC2)ncn1 +512711,COc1ccc(Cl)cc1NC(=O)c1cc(C2CC2)ncn1,304.08473,[M+H]+,30.0,test,COc1ccc(Cl)cc1NC(=O)c1cc(C2CC2)ncn1 +512712,COc1ccc(Cl)cc1NC(=O)c1cc(C2CC2)ncn1,304.08473,[M+H]+,20.0,test,COc1ccc(Cl)cc1NC(=O)c1cc(C2CC2)ncn1 +512713,Cc1ccc(NC(=O)c2cc3c(nn2)CCOC3)c(Cl)c1,304.08473,[M+H]+,20.0,test,Cc1ccc(NC(=O)c2cc3c(nn2)CCOC3)c(Cl)c1 +512714,Cc1ccc(NC(=O)c2cc3c(nn2)CCOC3)c(Cl)c1,304.08473,[M+H]+,20.0,test,Cc1ccc(NC(=O)c2cc3c(nn2)CCOC3)c(Cl)c1 +512715,Cc1ccc(NC(=O)c2cc3c(nn2)CCOC3)c(Cl)c1,304.08473,[M+H]+,45.0,test,Cc1ccc(NC(=O)c2cc3c(nn2)CCOC3)c(Cl)c1 +512716,Cc1ccc(NC(=O)c2cc3c(nn2)CCOC3)c(Cl)c1,304.08473,[M+H]+,60.0,test,Cc1ccc(NC(=O)c2cc3c(nn2)CCOC3)c(Cl)c1 +512717,Cc1ccc(NC(=O)c2cc3c(nn2)CCOC3)c(Cl)c1,304.08473,[M+H]+,20.0,test,Cc1ccc(NC(=O)c2cc3c(nn2)CCOC3)c(Cl)c1 +512718,Cc1ccccc1C(=O)NNC(=O)Nc1ccc(Cl)cc1,304.08473,[M+H]+,20.0,test,Cc1ccccc1C(=O)NNC(=O)Nc1ccc(Cl)cc1 +512719,Cc1ccccc1C(=O)NNC(=O)Nc1ccc(Cl)cc1,304.08473,[M+H]+,20.0,test,Cc1ccccc1C(=O)NNC(=O)Nc1ccc(Cl)cc1 +512720,Cc1ccccc1C(=O)NNC(=O)Nc1ccc(Cl)cc1,304.08473,[M+H]+,60.0,test,Cc1ccccc1C(=O)NNC(=O)Nc1ccc(Cl)cc1 +512721,Cc1ccccc1C(=O)NNC(=O)Nc1ccc(Cl)cc1,304.08473,[M+H]+,15.0,test,Cc1ccccc1C(=O)NNC(=O)Nc1ccc(Cl)cc1 +512722,Cc1ccccc1C(=O)NNC(=O)Nc1ccc(Cl)cc1,304.08473,[M+H]+,20.0,test,Cc1ccccc1C(=O)NNC(=O)Nc1ccc(Cl)cc1 +512723,O=C(Nc1ccccc1Cl)N1CC(Oc2ccncc2)C1,304.08473,[M+H]+,20.0,test,O=C(Nc1ccccc1Cl)N1CC(Oc2ccncc2)C1 +512724,O=C(Nc1ccccc1Cl)N1CC(Oc2ccncc2)C1,304.08473,[M+H]+,20.0,test,O=C(Nc1ccccc1Cl)N1CC(Oc2ccncc2)C1 +512725,O=C(Nc1ccccc1Cl)N1CC(Oc2ccncc2)C1,304.08473,[M+H]+,60.0,test,O=C(Nc1ccccc1Cl)N1CC(Oc2ccncc2)C1 +512726,O=C(Nc1ccccc1Cl)N1CC(Oc2ccncc2)C1,304.08473,[M+H]+,15.0,test,O=C(Nc1ccccc1Cl)N1CC(Oc2ccncc2)C1 +512727,O=C(Nc1ccccc1Cl)N1CC(Oc2ccncc2)C1,304.08473,[M+H]+,20.0,test,O=C(Nc1ccccc1Cl)N1CC(Oc2ccncc2)C1 +512728,O=C(Cc1ccccc1)NNC(=O)Nc1cccc(Cl)c1,304.08473,[M+H]+,20.0,test,O=C(Cc1ccccc1)NNC(=O)Nc1cccc(Cl)c1 +512729,O=C(Cc1ccccc1)NNC(=O)Nc1cccc(Cl)c1,304.08473,[M+H]+,20.0,test,O=C(Cc1ccccc1)NNC(=O)Nc1cccc(Cl)c1 +512730,O=C(Cc1ccccc1)NNC(=O)Nc1cccc(Cl)c1,304.08473,[M+H]+,60.0,test,O=C(Cc1ccccc1)NNC(=O)Nc1cccc(Cl)c1 +512731,O=C(Cc1ccccc1)NNC(=O)Nc1cccc(Cl)c1,304.08473,[M+H]+,15.0,test,O=C(Cc1ccccc1)NNC(=O)Nc1cccc(Cl)c1 +512732,O=C(Cc1ccccc1)NNC(=O)Nc1cccc(Cl)c1,304.08473,[M+H]+,20.0,test,O=C(Cc1ccccc1)NNC(=O)Nc1cccc(Cl)c1 +512733,O=S(=O)(NCC(c1ccsc1)n1cccn1)c1ccccc1Cl,368.02887,[M+H]+,20.0,test,O=S(=O)(NCC(c1ccsc1)n1cccn1)c1ccccc1Cl +512734,O=S(=O)(NCC(c1ccsc1)n1cccn1)c1ccccc1Cl,368.02887,[M+H]+,20.0,test,O=S(=O)(NCC(c1ccsc1)n1cccn1)c1ccccc1Cl +512735,O=S(=O)(NCC(c1ccsc1)n1cccn1)c1ccccc1Cl,368.02887,[M+H]+,60.0,test,O=S(=O)(NCC(c1ccsc1)n1cccn1)c1ccccc1Cl +512736,O=S(=O)(NCC(c1ccsc1)n1cccn1)c1ccccc1Cl,368.02887,[M+H]+,15.0,test,O=S(=O)(NCC(c1ccsc1)n1cccn1)c1ccccc1Cl +512737,O=S(=O)(NCC(c1ccsc1)n1cccn1)c1ccccc1Cl,368.02887,[M+H]+,20.0,test,O=S(=O)(NCC(c1ccsc1)n1cccn1)c1ccccc1Cl +512738,COc1ccc(S(=O)(=O)NC(=O)Cc2ccc(Cl)cc2)cc1,338.02593,[M-H]-,20.0,test,COc1ccc(S(=O)(=O)NC(=O)Cc2ccc(Cl)cc2)cc1 +512739,COc1ccc(S(=O)(=O)NC(=O)Cc2ccc(Cl)cc2)cc1,338.02593,[M-H]-,20.0,test,COc1ccc(S(=O)(=O)NC(=O)Cc2ccc(Cl)cc2)cc1 +512740,COc1ccc(S(=O)(=O)NC(=O)Cc2ccc(Cl)cc2)cc1,338.02593,[M-H]-,60.0,test,COc1ccc(S(=O)(=O)NC(=O)Cc2ccc(Cl)cc2)cc1 +512741,COc1ccc(S(=O)(=O)NC(=O)Cc2ccc(Cl)cc2)cc1,338.02593,[M-H]-,20.0,test,COc1ccc(S(=O)(=O)NC(=O)Cc2ccc(Cl)cc2)cc1 +512742,COc1ccc(S(=O)(=O)NC(=O)Cc2ccc(Cl)cc2)cc1,338.02593,[M-H]-,45.0,test,COc1ccc(S(=O)(=O)NC(=O)Cc2ccc(Cl)cc2)cc1 +512743,O=C(O)C1CCCN1S(=O)(=O)c1c2c(Cl)cccc2ccc1,338.02593,[M-H]-,20.0,test,O=C(O)C1CCCN1S(=O)(=O)c1cccc2cccc(Cl)c12 +512744,O=C(O)C1CCCN1S(=O)(=O)c1c2c(Cl)cccc2ccc1,338.02593,[M-H]-,20.0,test,O=C(O)C1CCCN1S(=O)(=O)c1cccc2cccc(Cl)c12 +512745,O=C(O)C1CCCN1S(=O)(=O)c1c2c(Cl)cccc2ccc1,338.02593,[M-H]-,60.0,test,O=C(O)C1CCCN1S(=O)(=O)c1cccc2cccc(Cl)c12 +512746,O=C(O)C1CCCN1S(=O)(=O)c1c2c(Cl)cccc2ccc1,338.02593,[M-H]-,30.0,test,O=C(O)C1CCCN1S(=O)(=O)c1cccc2cccc(Cl)c12 +512747,O=C(O)C1CCCN1S(=O)(=O)c1c2c(Cl)cccc2ccc1,338.02593,[M-H]-,20.0,test,O=C(O)C1CCCN1S(=O)(=O)c1cccc2cccc(Cl)c12 +512748,O=C(O)C1CCCN1S(=O)(=O)c1c2c(Cl)cccc2ccc1,340.04048,[M+H]+,20.0,test,O=C(O)C1CCCN1S(=O)(=O)c1cccc2cccc(Cl)c12 +512749,O=C(O)C1CCCN1S(=O)(=O)c1c2c(Cl)cccc2ccc1,340.04048,[M+H]+,20.0,test,O=C(O)C1CCCN1S(=O)(=O)c1cccc2cccc(Cl)c12 +512750,O=C(O)C1CCCN1S(=O)(=O)c1c2c(Cl)cccc2ccc1,340.04048,[M+H]+,60.0,test,O=C(O)C1CCCN1S(=O)(=O)c1cccc2cccc(Cl)c12 +512751,O=C(O)C1CCCN1S(=O)(=O)c1c2c(Cl)cccc2ccc1,340.04048,[M+H]+,15.0,test,O=C(O)C1CCCN1S(=O)(=O)c1cccc2cccc(Cl)c12 +512752,O=C(O)C1CCCN1S(=O)(=O)c1c2c(Cl)cccc2ccc1,340.04048,[M+H]+,20.0,test,O=C(O)C1CCCN1S(=O)(=O)c1cccc2cccc(Cl)c12 +512753,Cc1ccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)O)c2)cc1C,338.02593,[M-H]-,20.0,test,Cc1ccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)O)c2)cc1C +512754,Cc1ccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)O)c2)cc1C,338.02593,[M-H]-,20.0,test,Cc1ccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)O)c2)cc1C +512755,Cc1ccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)O)c2)cc1C,338.02593,[M-H]-,60.0,test,Cc1ccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)O)c2)cc1C +512756,Cc1ccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)O)c2)cc1C,338.02593,[M-H]-,15.0,test,Cc1ccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)O)c2)cc1C +512757,Cc1ccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)O)c2)cc1C,338.02593,[M-H]-,20.0,test,Cc1ccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)O)c2)cc1C +512758,O=C(CNS(=O)(=O)c1ccc(Cl)cc1)OCc1ccccc1,338.02593,[M-H]-,30.0,test,O=C(CNS(=O)(=O)c1ccc(Cl)cc1)OCc1ccccc1 +512759,O=C(CNS(=O)(=O)c1ccc(Cl)cc1)OCc1ccccc1,338.02593,[M-H]-,30.0,test,O=C(CNS(=O)(=O)c1ccc(Cl)cc1)OCc1ccccc1 +512760,O=C(CNS(=O)(=O)c1ccc(Cl)cc1)OCc1ccccc1,338.02593,[M-H]-,20.0,test,O=C(CNS(=O)(=O)c1ccc(Cl)cc1)OCc1ccccc1 +512761,O=C(CNS(=O)(=O)c1ccc(Cl)cc1)OCc1ccccc1,338.02593,[M-H]-,60.0,test,O=C(CNS(=O)(=O)c1ccc(Cl)cc1)OCc1ccccc1 +512762,O=C(CNS(=O)(=O)c1ccc(Cl)cc1)OCc1ccccc1,338.02593,[M-H]-,30.0,test,O=C(CNS(=O)(=O)c1ccc(Cl)cc1)OCc1ccccc1 +512763,O=C(Cc1ccc(F)cc1F)NC1CN(c2cnccn2)C1,303.10629,[M-H]-,20.0,test,O=C(Cc1ccc(F)cc1F)NC1CN(c2cnccn2)C1 +512764,O=C(Cc1ccc(F)cc1F)NC1CN(c2cnccn2)C1,303.10629,[M-H]-,20.0,test,O=C(Cc1ccc(F)cc1F)NC1CN(c2cnccn2)C1 +512765,O=C(Cc1ccc(F)cc1F)NC1CN(c2cnccn2)C1,303.10629,[M-H]-,60.0,test,O=C(Cc1ccc(F)cc1F)NC1CN(c2cnccn2)C1 +512766,O=C(Cc1ccc(F)cc1F)NC1CN(c2cnccn2)C1,303.10629,[M-H]-,15.0,test,O=C(Cc1ccc(F)cc1F)NC1CN(c2cnccn2)C1 +512767,O=C(Cc1ccc(F)cc1F)NC1CN(c2cnccn2)C1,303.10629,[M-H]-,20.0,test,O=C(Cc1ccc(F)cc1F)NC1CN(c2cnccn2)C1 +512768,O=C(Cc1ccc(F)cc1F)NC1CN(c2cnccn2)C1,349.11177,[M+FA]-,20.0,test,O=C(Cc1ccc(F)cc1F)NC1CN(c2cnccn2)C1 +512769,O=C(Cc1ccc(F)cc1F)NC1CN(c2cnccn2)C1,349.11177,[M+FA]-,20.0,test,O=C(Cc1ccc(F)cc1F)NC1CN(c2cnccn2)C1 +512770,O=C(Cc1ccc(F)cc1F)NC1CN(c2cnccn2)C1,349.11177,[M+FA]-,60.0,test,O=C(Cc1ccc(F)cc1F)NC1CN(c2cnccn2)C1 +512771,O=C(Cc1ccc(F)cc1F)NC1CN(c2cnccn2)C1,349.11177,[M+FA]-,15.0,test,O=C(Cc1ccc(F)cc1F)NC1CN(c2cnccn2)C1 +512772,O=C(Cc1ccc(F)cc1F)NC1CN(c2cnccn2)C1,349.11177,[M+FA]-,20.0,test,O=C(Cc1ccc(F)cc1F)NC1CN(c2cnccn2)C1 +512773,O=C(Nc1cnc(N2CCCC2)nc1)c1cc(F)cc(F)c1,303.10629,[M-H]-,20.0,test,O=C(Nc1cnc(N2CCCC2)nc1)c1cc(F)cc(F)c1 +512774,O=C(Nc1cnc(N2CCCC2)nc1)c1cc(F)cc(F)c1,303.10629,[M-H]-,20.0,test,O=C(Nc1cnc(N2CCCC2)nc1)c1cc(F)cc(F)c1 +512775,O=C(Nc1cnc(N2CCCC2)nc1)c1cc(F)cc(F)c1,303.10629,[M-H]-,45.0,test,O=C(Nc1cnc(N2CCCC2)nc1)c1cc(F)cc(F)c1 +512776,O=C(Nc1cnc(N2CCCC2)nc1)c1cc(F)cc(F)c1,303.10629,[M-H]-,60.0,test,O=C(Nc1cnc(N2CCCC2)nc1)c1cc(F)cc(F)c1 +512777,O=C(Nc1cnc(N2CCCC2)nc1)c1cc(F)cc(F)c1,303.10629,[M-H]-,20.0,test,O=C(Nc1cnc(N2CCCC2)nc1)c1cc(F)cc(F)c1 +512778,O=C(Nc1cnc(N2CCCC2)nc1)c1cc(F)cc(F)c1,303.10629,[M-H]-,60.0,test,O=C(Nc1cnc(N2CCCC2)nc1)c1cc(F)cc(F)c1 +512779,O=C(Nc1cnc(N2CCCC2)nc1)c1cc(F)cc(F)c1,303.10629,[M-H]-,45.0,test,O=C(Nc1cnc(N2CCCC2)nc1)c1cc(F)cc(F)c1 +512780,O=C(Nc1cnc(N2CCCC2)nc1)c1cc(F)cc(F)c1,303.10629,[M-H]-,20.0,test,O=C(Nc1cnc(N2CCCC2)nc1)c1cc(F)cc(F)c1 +512781,O=C(Nc1cnc(N2CCCC2)nc1)c1cc(F)cc(F)c1,339.08297,[M+Cl]-,20.0,test,O=C(Nc1cnc(N2CCCC2)nc1)c1cc(F)cc(F)c1 +512782,O=C(Nc1cnc(N2CCCC2)nc1)c1cc(F)cc(F)c1,339.08297,[M+Cl]-,20.0,test,O=C(Nc1cnc(N2CCCC2)nc1)c1cc(F)cc(F)c1 +512783,O=C(Nc1cnc(N2CCCC2)nc1)c1cc(F)cc(F)c1,339.08297,[M+Cl]-,60.0,test,O=C(Nc1cnc(N2CCCC2)nc1)c1cc(F)cc(F)c1 +512784,NC(=O)C1(F)CCN(c2ncnc(-c3ccccc3)c2F)C1,305.12084,[M+H]+,20.0,test,NC(=O)C1(F)CCN(c2ncnc(-c3ccccc3)c2F)C1 +512785,NC(=O)C1(F)CCN(c2ncnc(-c3ccccc3)c2F)C1,305.12084,[M+H]+,20.0,test,NC(=O)C1(F)CCN(c2ncnc(-c3ccccc3)c2F)C1 +512786,NC(=O)C1(F)CCN(c2ncnc(-c3ccccc3)c2F)C1,305.12084,[M+H]+,60.0,test,NC(=O)C1(F)CCN(c2ncnc(-c3ccccc3)c2F)C1 +512787,NC(=O)C1(F)CCN(c2ncnc(-c3ccccc3)c2F)C1,305.12084,[M+H]+,20.0,test,NC(=O)C1(F)CCN(c2ncnc(-c3ccccc3)c2F)C1 +512788,NC(=O)C1(F)CCN(c2ncnc(-c3ccccc3)c2F)C1,305.12084,[M+H]+,60.0,test,NC(=O)C1(F)CCN(c2ncnc(-c3ccccc3)c2F)C1 +512789,NC(=O)C1(F)CCN(c2ncnc(-c3ccccc3)c2F)C1,305.12084,[M+H]+,20.0,test,NC(=O)C1(F)CCN(c2ncnc(-c3ccccc3)c2F)C1 +512790,O=C(Nc1cnc(N2CCCC2)nc1)c1cc(F)cc(F)c1,305.12084,[M+H]+,20.0,test,O=C(Nc1cnc(N2CCCC2)nc1)c1cc(F)cc(F)c1 +512791,O=C(Nc1cnc(N2CCCC2)nc1)c1cc(F)cc(F)c1,305.12084,[M+H]+,20.0,test,O=C(Nc1cnc(N2CCCC2)nc1)c1cc(F)cc(F)c1 +512792,O=C(Nc1cnc(N2CCCC2)nc1)c1cc(F)cc(F)c1,305.12084,[M+H]+,60.0,test,O=C(Nc1cnc(N2CCCC2)nc1)c1cc(F)cc(F)c1 +512793,O=C(Nc1cnc(N2CCCC2)nc1)c1cc(F)cc(F)c1,305.12084,[M+H]+,20.0,test,O=C(Nc1cnc(N2CCCC2)nc1)c1cc(F)cc(F)c1 +512794,O=C(Nc1cnc(N2CCCC2)nc1)c1cc(F)cc(F)c1,305.12084,[M+H]+,60.0,test,O=C(Nc1cnc(N2CCCC2)nc1)c1cc(F)cc(F)c1 +512795,O=C(Nc1cnc(N2CCCC2)nc1)c1cc(F)cc(F)c1,305.12084,[M+H]+,20.0,test,O=C(Nc1cnc(N2CCCC2)nc1)c1cc(F)cc(F)c1 +512796,O=C(Cc1ccc(F)cc1F)NC1CN(c2cnccn2)C1,305.12084,[M+H]+,20.0,test,O=C(Cc1ccc(F)cc1F)NC1CN(c2cnccn2)C1 +512797,O=C(Cc1ccc(F)cc1F)NC1CN(c2cnccn2)C1,305.12084,[M+H]+,20.0,test,O=C(Cc1ccc(F)cc1F)NC1CN(c2cnccn2)C1 +512798,O=C(Cc1ccc(F)cc1F)NC1CN(c2cnccn2)C1,305.12084,[M+H]+,30.0,test,O=C(Cc1ccc(F)cc1F)NC1CN(c2cnccn2)C1 +512799,O=C(Cc1ccc(F)cc1F)NC1CN(c2cnccn2)C1,305.12084,[M+H]+,60.0,test,O=C(Cc1ccc(F)cc1F)NC1CN(c2cnccn2)C1 +512800,O=C(Cc1ccc(F)cc1F)NC1CN(c2cnccn2)C1,305.12084,[M+H]+,20.0,test,O=C(Cc1ccc(F)cc1F)NC1CN(c2cnccn2)C1 +512801,O=C(Cc1ccc(F)cc1F)NC1CN(c2cnccn2)C1,305.12084,[M+H]+,45.0,test,O=C(Cc1ccc(F)cc1F)NC1CN(c2cnccn2)C1 +512802,O=C(Cc1ccc(F)cc1F)NC1CN(c2cnccn2)C1,305.12084,[M+H]+,60.0,test,O=C(Cc1ccc(F)cc1F)NC1CN(c2cnccn2)C1 +512803,O=C(Cc1ccc(F)cc1F)NC1CN(c2cnccn2)C1,305.12084,[M+H]+,20.0,test,O=C(Cc1ccc(F)cc1F)NC1CN(c2cnccn2)C1 +512804,Fc1cnc(N2CCN(c3ncc(C(F)(F)F)cc3)CC2)cc1,327.12273,[M+H]+,20.0,test,Fc1ccc(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)nc1 +512805,Fc1cnc(N2CCN(c3ncc(C(F)(F)F)cc3)CC2)cc1,327.12273,[M+H]+,20.0,test,Fc1ccc(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)nc1 +512806,Fc1cnc(N2CCN(c3ncc(C(F)(F)F)cc3)CC2)cc1,327.12273,[M+H]+,60.0,test,Fc1ccc(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)nc1 +512807,Fc1cnc(N2CCN(c3ncc(C(F)(F)F)cc3)CC2)cc1,327.12273,[M+H]+,30.0,test,Fc1ccc(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)nc1 +512808,Fc1cnc(N2CCN(c3ncc(C(F)(F)F)cc3)CC2)cc1,327.12273,[M+H]+,20.0,test,Fc1ccc(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)nc1 +512809,Fc1cnc(N2CCN(c3ncc(C(F)(F)F)cc3)CC2)cc1,327.12273,[M+H]+,60.0,test,Fc1ccc(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)nc1 +512810,Fc1cnc(N2CCN(c3ncc(C(F)(F)F)cc3)CC2)cc1,327.12273,[M+H]+,30.0,test,Fc1ccc(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)nc1 +512811,Fc1cnc(N2CCN(c3ncc(C(F)(F)F)cc3)CC2)cc1,327.12273,[M+H]+,20.0,test,Fc1ccc(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)nc1 +512812,Fc1ccc(N2CCN(c3nccc(C(F)(F)F)n3)CC2)cc1,327.12273,[M+H]+,20.0,test,Fc1ccc(N2CCN(c3nccc(C(F)(F)F)n3)CC2)cc1 +512813,Fc1ccc(N2CCN(c3nccc(C(F)(F)F)n3)CC2)cc1,327.12273,[M+H]+,20.0,test,Fc1ccc(N2CCN(c3nccc(C(F)(F)F)n3)CC2)cc1 +512814,Fc1ccc(N2CCN(c3nccc(C(F)(F)F)n3)CC2)cc1,327.12273,[M+H]+,45.0,test,Fc1ccc(N2CCN(c3nccc(C(F)(F)F)n3)CC2)cc1 +512815,Fc1ccc(N2CCN(c3nccc(C(F)(F)F)n3)CC2)cc1,327.12273,[M+H]+,60.0,test,Fc1ccc(N2CCN(c3nccc(C(F)(F)F)n3)CC2)cc1 +512816,Fc1ccc(N2CCN(c3nccc(C(F)(F)F)n3)CC2)cc1,327.12273,[M+H]+,20.0,test,Fc1ccc(N2CCN(c3nccc(C(F)(F)F)n3)CC2)cc1 +512817,Fc1ccc(N2CCN(c3nccc(C(F)(F)F)n3)CC2)cc1,327.12273,[M+H]+,60.0,test,Fc1ccc(N2CCN(c3nccc(C(F)(F)F)n3)CC2)cc1 +512818,Fc1ccc(N2CCN(c3nccc(C(F)(F)F)n3)CC2)cc1,327.12273,[M+H]+,45.0,test,Fc1ccc(N2CCN(c3nccc(C(F)(F)F)n3)CC2)cc1 +512819,Fc1ccc(N2CCN(c3nccc(C(F)(F)F)n3)CC2)cc1,327.12273,[M+H]+,20.0,test,Fc1ccc(N2CCN(c3nccc(C(F)(F)F)n3)CC2)cc1 +512820,Fc1cnc(N2CCC(COc3cccc(C(F)(F)F)n3)C2)nc1,343.11765,[M+H]+,20.0,test,Fc1cnc(N2CCC(COc3cccc(C(F)(F)F)n3)C2)nc1 +512821,Fc1cnc(N2CCC(COc3cccc(C(F)(F)F)n3)C2)nc1,343.11765,[M+H]+,60.0,test,Fc1cnc(N2CCC(COc3cccc(C(F)(F)F)n3)C2)nc1 +512822,Fc1cnc(N2CCC(COc3cccc(C(F)(F)F)n3)C2)nc1,343.11765,[M+H]+,20.0,test,Fc1cnc(N2CCC(COc3cccc(C(F)(F)F)n3)C2)nc1 +512823,Fc1cnc(N2CCC(COc3cccc(C(F)(F)F)n3)C2)nc1,343.11765,[M+H]+,20.0,test,Fc1cnc(N2CCC(COc3cccc(C(F)(F)F)n3)C2)nc1 +512824,Cc1cccc(NS(=O)(=O)c2cccs2)c1NS(=O)(=O)c1cccs1,412.97636,[M-H]-,20.0,test,Cc1cccc(NS(=O)(=O)c2cccs2)c1NS(=O)(=O)c1cccs1 +512825,Cc1cccc(NS(=O)(=O)c2cccs2)c1NS(=O)(=O)c1cccs1,412.97636,[M-H]-,20.0,test,Cc1cccc(NS(=O)(=O)c2cccs2)c1NS(=O)(=O)c1cccs1 +512826,Cc1cccc(NS(=O)(=O)c2cccs2)c1NS(=O)(=O)c1cccs1,412.97636,[M-H]-,60.0,test,Cc1cccc(NS(=O)(=O)c2cccs2)c1NS(=O)(=O)c1cccs1 +512827,Cc1cccc(NS(=O)(=O)c2cccs2)c1NS(=O)(=O)c1cccs1,412.97636,[M-H]-,30.0,test,Cc1cccc(NS(=O)(=O)c2cccs2)c1NS(=O)(=O)c1cccs1 +512828,Cc1cccc(NS(=O)(=O)c2cccs2)c1NS(=O)(=O)c1cccs1,412.97636,[M-H]-,20.0,test,Cc1cccc(NS(=O)(=O)c2cccs2)c1NS(=O)(=O)c1cccs1 +512829,Cc1cccc(NS(=O)(=O)c2cccs2)c1NS(=O)(=O)c1cccs1,412.97636,[M-H]-,60.0,test,Cc1cccc(NS(=O)(=O)c2cccs2)c1NS(=O)(=O)c1cccs1 +512830,Cc1cccc(NS(=O)(=O)c2cccs2)c1NS(=O)(=O)c1cccs1,412.97636,[M-H]-,30.0,test,Cc1cccc(NS(=O)(=O)c2cccs2)c1NS(=O)(=O)c1cccs1 +512831,Cc1cccc(NS(=O)(=O)c2cccs2)c1NS(=O)(=O)c1cccs1,412.97636,[M-H]-,20.0,test,Cc1cccc(NS(=O)(=O)c2cccs2)c1NS(=O)(=O)c1cccs1 +512832,Cc1cccc(NS(=O)(=O)c2cccs2)c1NS(=O)(=O)c1cccs1,414.99092,[M+H]+,20.0,test,Cc1cccc(NS(=O)(=O)c2cccs2)c1NS(=O)(=O)c1cccs1 +512833,Cc1cccc(NS(=O)(=O)c2cccs2)c1NS(=O)(=O)c1cccs1,414.99092,[M+H]+,20.0,test,Cc1cccc(NS(=O)(=O)c2cccs2)c1NS(=O)(=O)c1cccs1 +512834,Cc1cccc(NS(=O)(=O)c2cccs2)c1NS(=O)(=O)c1cccs1,414.99092,[M+H]+,60.0,test,Cc1cccc(NS(=O)(=O)c2cccs2)c1NS(=O)(=O)c1cccs1 +512835,Cc1cccc(NS(=O)(=O)c2cccs2)c1NS(=O)(=O)c1cccs1,414.99092,[M+H]+,30.0,test,Cc1cccc(NS(=O)(=O)c2cccs2)c1NS(=O)(=O)c1cccs1 +512836,Cc1cccc(NS(=O)(=O)c2cccs2)c1NS(=O)(=O)c1cccs1,414.99092,[M+H]+,20.0,test,Cc1cccc(NS(=O)(=O)c2cccs2)c1NS(=O)(=O)c1cccs1 +512837,Cc1nc(-c2cnc(-c3ccc(Br)cc3F)[nH]2)n(C(C)C)n1,362.04221,[M-H]-,20.0,test,Cc1nc(-c2cnc(-c3ccc(Br)cc3F)[nH]2)n(C(C)C)n1 +512838,Cc1nc(-c2cnc(-c3ccc(Br)cc3F)[nH]2)n(C(C)C)n1,362.04221,[M-H]-,20.0,test,Cc1nc(-c2cnc(-c3ccc(Br)cc3F)[nH]2)n(C(C)C)n1 +512839,Cc1nc(-c2cnc(-c3ccc(Br)cc3F)[nH]2)n(C(C)C)n1,362.04221,[M-H]-,45.0,test,Cc1nc(-c2cnc(-c3ccc(Br)cc3F)[nH]2)n(C(C)C)n1 +512840,Cc1nc(-c2cnc(-c3ccc(Br)cc3F)[nH]2)n(C(C)C)n1,362.04221,[M-H]-,60.0,test,Cc1nc(-c2cnc(-c3ccc(Br)cc3F)[nH]2)n(C(C)C)n1 +512841,Cc1nc(-c2cnc(-c3ccc(Br)cc3F)[nH]2)n(C(C)C)n1,362.04221,[M-H]-,20.0,test,Cc1nc(-c2cnc(-c3ccc(Br)cc3F)[nH]2)n(C(C)C)n1 +512842,Cc1nc(-c2cnc(-c3ccc(Br)cc3F)[nH]2)n(C(C)C)n1,362.04221,[M-H]-,60.0,test,Cc1nc(-c2cnc(-c3ccc(Br)cc3F)[nH]2)n(C(C)C)n1 +512843,Cc1nc(-c2cnc(-c3ccc(Br)cc3F)[nH]2)n(C(C)C)n1,362.04221,[M-H]-,45.0,test,Cc1nc(-c2cnc(-c3ccc(Br)cc3F)[nH]2)n(C(C)C)n1 +512844,Cc1nc(-c2cnc(-c3ccc(Br)cc3F)[nH]2)n(C(C)C)n1,362.04221,[M-H]-,20.0,test,Cc1nc(-c2cnc(-c3ccc(Br)cc3F)[nH]2)n(C(C)C)n1 +512845,Cc1nc(-c2cnc(-c3ccc(Br)cc3F)[nH]2)n(C(C)C)n1,364.05676,[M+H]+,20.0,test,Cc1nc(-c2cnc(-c3ccc(Br)cc3F)[nH]2)n(C(C)C)n1 +512846,Cc1nc(-c2cnc(-c3ccc(Br)cc3F)[nH]2)n(C(C)C)n1,364.05676,[M+H]+,20.0,test,Cc1nc(-c2cnc(-c3ccc(Br)cc3F)[nH]2)n(C(C)C)n1 +512847,Cc1nc(-c2cnc(-c3ccc(Br)cc3F)[nH]2)n(C(C)C)n1,364.05676,[M+H]+,60.0,test,Cc1nc(-c2cnc(-c3ccc(Br)cc3F)[nH]2)n(C(C)C)n1 +512848,Cc1nc(-c2cnc(-c3ccc(Br)cc3F)[nH]2)n(C(C)C)n1,364.05676,[M+H]+,30.0,test,Cc1nc(-c2cnc(-c3ccc(Br)cc3F)[nH]2)n(C(C)C)n1 +512849,Cc1nc(-c2cnc(-c3ccc(Br)cc3F)[nH]2)n(C(C)C)n1,364.05676,[M+H]+,20.0,test,Cc1nc(-c2cnc(-c3ccc(Br)cc3F)[nH]2)n(C(C)C)n1 +512850,Cc1nc(-c2cnc(-c3ccc(Br)cc3F)[nH]2)n(C(C)C)n1,364.05676,[M+H]+,45.0,test,Cc1nc(-c2cnc(-c3ccc(Br)cc3F)[nH]2)n(C(C)C)n1 +512851,Cc1nc(-c2cnc(-c3ccc(Br)cc3F)[nH]2)n(C(C)C)n1,364.05676,[M+H]+,20.0,test,Cc1nc(-c2cnc(-c3ccc(Br)cc3F)[nH]2)n(C(C)C)n1 +512852,Cc1nc(-c2cnc(-c3ccc(Br)cc3F)[nH]2)n(C(C)C)n1,364.05676,[M+H]+,60.0,test,Cc1nc(-c2cnc(-c3ccc(Br)cc3F)[nH]2)n(C(C)C)n1 +512853,Cc1cc(C)c(/C=N/NC(=O)c2ccc(Br)o2)c(C)c1,333.02441,[M-H]-,20.0,test,Cc1cc(C)c(/C=N/NC(=O)c2ccc(Br)o2)c(C)c1 +512854,Cc1cc(C)c(/C=N/NC(=O)c2ccc(Br)o2)c(C)c1,333.02441,[M-H]-,30.0,test,Cc1cc(C)c(/C=N/NC(=O)c2ccc(Br)o2)c(C)c1 +512855,Cc1cc(C)c(/C=N/NC(=O)c2ccc(Br)o2)c(C)c1,333.02441,[M-H]-,20.0,test,Cc1cc(C)c(/C=N/NC(=O)c2ccc(Br)o2)c(C)c1 +512856,CC(C)(Oc1ccc(Br)cc1)C(=O)Nc1cccnc1,333.02441,[M-H]-,20.0,test,CC(C)(Oc1ccc(Br)cc1)C(=O)Nc1cccnc1 +512857,CC(C)(Oc1ccc(Br)cc1)C(=O)Nc1cccnc1,333.02441,[M-H]-,20.0,test,CC(C)(Oc1ccc(Br)cc1)C(=O)Nc1cccnc1 +512858,CC(C)(Oc1ccc(Br)cc1)C(=O)Nc1cccnc1,333.02441,[M-H]-,60.0,test,CC(C)(Oc1ccc(Br)cc1)C(=O)Nc1cccnc1 +512859,CC(C)(Oc1ccc(Br)cc1)C(=O)Nc1cccnc1,333.02441,[M-H]-,30.0,test,CC(C)(Oc1ccc(Br)cc1)C(=O)Nc1cccnc1 +512860,CC(C)(Oc1ccc(Br)cc1)C(=O)Nc1cccnc1,333.02441,[M-H]-,20.0,test,CC(C)(Oc1ccc(Br)cc1)C(=O)Nc1cccnc1 +512861,Cc1cc(C)c(/C=N/NC(=O)c2ccc(Br)o2)c(C)c1,335.03897,[M+H]+,20.0,test,Cc1cc(C)c(/C=N/NC(=O)c2ccc(Br)o2)c(C)c1 +512862,Cc1cc(C)c(/C=N/NC(=O)c2ccc(Br)o2)c(C)c1,335.03897,[M+H]+,20.0,test,Cc1cc(C)c(/C=N/NC(=O)c2ccc(Br)o2)c(C)c1 +512863,Cc1cc(C)c(/C=N/NC(=O)c2ccc(Br)o2)c(C)c1,335.03897,[M+H]+,60.0,test,Cc1cc(C)c(/C=N/NC(=O)c2ccc(Br)o2)c(C)c1 +512864,Cc1cc(C)c(/C=N/NC(=O)c2ccc(Br)o2)c(C)c1,335.03897,[M+H]+,30.0,test,Cc1cc(C)c(/C=N/NC(=O)c2ccc(Br)o2)c(C)c1 +512865,Cc1cc(C)c(/C=N/NC(=O)c2ccc(Br)o2)c(C)c1,335.03897,[M+H]+,20.0,test,Cc1cc(C)c(/C=N/NC(=O)c2ccc(Br)o2)c(C)c1 +512866,Cc1cc(C)c(/C=N/NC(=O)c2ccc(Br)o2)c(C)c1,335.03897,[M+H]+,60.0,test,Cc1cc(C)c(/C=N/NC(=O)c2ccc(Br)o2)c(C)c1 +512867,Cc1cc(C)c(/C=N/NC(=O)c2ccc(Br)o2)c(C)c1,335.03897,[M+H]+,30.0,test,Cc1cc(C)c(/C=N/NC(=O)c2ccc(Br)o2)c(C)c1 +512868,Cc1cc(C)c(/C=N/NC(=O)c2ccc(Br)o2)c(C)c1,335.03897,[M+H]+,20.0,test,Cc1cc(C)c(/C=N/NC(=O)c2ccc(Br)o2)c(C)c1 +512869,COc1c(C)cc(Br)cc1C(=O)NCc1cccnc1,335.03897,[M+H]+,20.0,test,COc1c(C)cc(Br)cc1C(=O)NCc1cccnc1 +512870,COc1c(C)cc(Br)cc1C(=O)NCc1cccnc1,335.03897,[M+H]+,20.0,test,COc1c(C)cc(Br)cc1C(=O)NCc1cccnc1 +512871,COc1c(C)cc(Br)cc1C(=O)NCc1cccnc1,335.03897,[M+H]+,45.0,test,COc1c(C)cc(Br)cc1C(=O)NCc1cccnc1 +512872,COc1c(C)cc(Br)cc1C(=O)NCc1cccnc1,335.03897,[M+H]+,60.0,test,COc1c(C)cc(Br)cc1C(=O)NCc1cccnc1 +512873,COc1c(C)cc(Br)cc1C(=O)NCc1cccnc1,335.03897,[M+H]+,20.0,test,COc1c(C)cc(Br)cc1C(=O)NCc1cccnc1 +512874,COc1c(C)cc(Br)cc1C(=O)NCc1cccnc1,335.03897,[M+H]+,60.0,test,COc1c(C)cc(Br)cc1C(=O)NCc1cccnc1 +512875,COc1c(C)cc(Br)cc1C(=O)NCc1cccnc1,335.03897,[M+H]+,45.0,test,COc1c(C)cc(Br)cc1C(=O)NCc1cccnc1 +512876,COc1c(C)cc(Br)cc1C(=O)NCc1cccnc1,335.03897,[M+H]+,20.0,test,COc1c(C)cc(Br)cc1C(=O)NCc1cccnc1 +512877,COc1cn(C)c(C(=O)NCc2ccc(Cl)cc2)cc1=O,305.06984,[M-H]-,20.0,test,COc1cn(C)c(C(=O)NCc2ccc(Cl)cc2)cc1=O +512878,COc1cn(C)c(C(=O)NCc2ccc(Cl)cc2)cc1=O,305.06984,[M-H]-,20.0,test,COc1cn(C)c(C(=O)NCc2ccc(Cl)cc2)cc1=O +512879,COc1cn(C)c(C(=O)NCc2ccc(Cl)cc2)cc1=O,305.06984,[M-H]-,60.0,test,COc1cn(C)c(C(=O)NCc2ccc(Cl)cc2)cc1=O +512880,COc1cn(C)c(C(=O)NCc2ccc(Cl)cc2)cc1=O,305.06984,[M-H]-,30.0,test,COc1cn(C)c(C(=O)NCc2ccc(Cl)cc2)cc1=O +512881,COc1cn(C)c(C(=O)NCc2ccc(Cl)cc2)cc1=O,305.06984,[M-H]-,20.0,test,COc1cn(C)c(C(=O)NCc2ccc(Cl)cc2)cc1=O +512882,COc1cn(C)c(C(=O)NCc2ccc(Cl)cc2)cc1=O,305.06984,[M-H]-,20.0,test,COc1cn(C)c(C(=O)NCc2ccc(Cl)cc2)cc1=O +512883,COc1cn(C)c(C(=O)NCc2ccc(Cl)cc2)cc1=O,305.06984,[M-H]-,30.0,test,COc1cn(C)c(C(=O)NCc2ccc(Cl)cc2)cc1=O +512884,COc1cn(C)c(C(=O)NCc2ccc(Cl)cc2)cc1=O,305.06984,[M-H]-,60.0,test,COc1cn(C)c(C(=O)NCc2ccc(Cl)cc2)cc1=O +512885,COc1ccc(NC(=O)COc2ccc(Cl)cc2C)cn1,305.06984,[M-H]-,20.0,test,COc1ccc(NC(=O)COc2ccc(Cl)cc2C)cn1 +512886,COc1ccc(NC(=O)COc2ccc(Cl)cc2C)cn1,305.06984,[M-H]-,20.0,test,COc1ccc(NC(=O)COc2ccc(Cl)cc2C)cn1 +512887,COc1ccc(NC(=O)COc2ccc(Cl)cc2C)cn1,305.06984,[M-H]-,60.0,test,COc1ccc(NC(=O)COc2ccc(Cl)cc2C)cn1 +512888,COc1ccc(NC(=O)COc2ccc(Cl)cc2C)cn1,305.06984,[M-H]-,30.0,test,COc1ccc(NC(=O)COc2ccc(Cl)cc2C)cn1 +512889,COc1ccc(NC(=O)COc2ccc(Cl)cc2C)cn1,305.06984,[M-H]-,20.0,test,COc1ccc(NC(=O)COc2ccc(Cl)cc2C)cn1 +512890,COc1ccc(NC(=O)COc2ccc(Cl)cc2C)cn1,305.06984,[M-H]-,30.0,test,COc1ccc(NC(=O)COc2ccc(Cl)cc2C)cn1 +512891,COc1ccc(NC(=O)COc2ccc(Cl)cc2C)cn1,305.06984,[M-H]-,20.0,test,COc1ccc(NC(=O)COc2ccc(Cl)cc2C)cn1 +512892,COc1ccc(NC(=O)COc2ccc(Cl)cc2C)cn1,305.06984,[M-H]-,60.0,test,COc1ccc(NC(=O)COc2ccc(Cl)cc2C)cn1 +512893,COc1cn(C)c(C(=O)NCc2ccc(Cl)cc2)cc1=O,307.0844,[M+H]+,20.0,test,COc1cn(C)c(C(=O)NCc2ccc(Cl)cc2)cc1=O +512894,COc1cn(C)c(C(=O)NCc2ccc(Cl)cc2)cc1=O,307.0844,[M+H]+,20.0,test,COc1cn(C)c(C(=O)NCc2ccc(Cl)cc2)cc1=O +512895,COc1cn(C)c(C(=O)NCc2ccc(Cl)cc2)cc1=O,307.0844,[M+H]+,60.0,test,COc1cn(C)c(C(=O)NCc2ccc(Cl)cc2)cc1=O +512896,COc1cn(C)c(C(=O)NCc2ccc(Cl)cc2)cc1=O,307.0844,[M+H]+,15.0,test,COc1cn(C)c(C(=O)NCc2ccc(Cl)cc2)cc1=O +512897,COc1cn(C)c(C(=O)NCc2ccc(Cl)cc2)cc1=O,307.0844,[M+H]+,20.0,test,COc1cn(C)c(C(=O)NCc2ccc(Cl)cc2)cc1=O +512898,COc1cn(C)c(C(=O)NCc2ccc(Cl)cc2)cc1=O,307.0844,[M+H]+,60.0,test,COc1cn(C)c(C(=O)NCc2ccc(Cl)cc2)cc1=O +512899,COc1cn(C)c(C(=O)NCc2ccc(Cl)cc2)cc1=O,307.0844,[M+H]+,20.0,test,COc1cn(C)c(C(=O)NCc2ccc(Cl)cc2)cc1=O +512900,O=C(c1ccco1)N1CCC(Oc2ccncc2Cl)CC1,307.0844,[M+H]+,20.0,test,O=C(c1ccco1)N1CCC(Oc2ccncc2Cl)CC1 +512901,O=C(c1ccco1)N1CCC(Oc2ccncc2Cl)CC1,307.0844,[M+H]+,20.0,test,O=C(c1ccco1)N1CCC(Oc2ccncc2Cl)CC1 +512902,O=C(c1ccco1)N1CCC(Oc2ccncc2Cl)CC1,307.0844,[M+H]+,60.0,test,O=C(c1ccco1)N1CCC(Oc2ccncc2Cl)CC1 +512903,O=C(c1ccco1)N1CCC(Oc2ccncc2Cl)CC1,307.0844,[M+H]+,15.0,test,O=C(c1ccco1)N1CCC(Oc2ccncc2Cl)CC1 +512904,O=C(c1ccco1)N1CCC(Oc2ccncc2Cl)CC1,307.0844,[M+H]+,20.0,test,O=C(c1ccco1)N1CCC(Oc2ccncc2Cl)CC1 +512905,COc1ccc(NC(=O)COc2ccc(Cl)cc2C)cn1,307.0844,[M+H]+,20.0,test,COc1ccc(NC(=O)COc2ccc(Cl)cc2C)cn1 +512906,COc1ccc(NC(=O)COc2ccc(Cl)cc2C)cn1,307.0844,[M+H]+,20.0,test,COc1ccc(NC(=O)COc2ccc(Cl)cc2C)cn1 +512907,COc1ccc(NC(=O)COc2ccc(Cl)cc2C)cn1,307.0844,[M+H]+,60.0,test,COc1ccc(NC(=O)COc2ccc(Cl)cc2C)cn1 +512908,COc1ccc(NC(=O)COc2ccc(Cl)cc2C)cn1,307.0844,[M+H]+,15.0,test,COc1ccc(NC(=O)COc2ccc(Cl)cc2C)cn1 +512909,COc1ccc(NC(=O)COc2ccc(Cl)cc2C)cn1,307.0844,[M+H]+,20.0,test,COc1ccc(NC(=O)COc2ccc(Cl)cc2C)cn1 +512910,O=C(Nc1ccccc1Cl)N1CCC(c2cc(=O)[nH]c(=O)[nH]2)C1,333.07599,[M-H]-,20.0,test,O=C(Nc1ccccc1Cl)N1CCC(c2cc(=O)[nH]c(=O)[nH]2)C1 +512911,O=C(Nc1ccccc1Cl)N1CCC(c2cc(=O)[nH]c(=O)[nH]2)C1,333.07599,[M-H]-,20.0,test,O=C(Nc1ccccc1Cl)N1CCC(c2cc(=O)[nH]c(=O)[nH]2)C1 +512912,O=C(Nc1ccccc1Cl)N1CCC(c2cc(=O)[nH]c(=O)[nH]2)C1,333.07599,[M-H]-,60.0,test,O=C(Nc1ccccc1Cl)N1CCC(c2cc(=O)[nH]c(=O)[nH]2)C1 +512913,O=C(Nc1ccccc1Cl)N1CCC(c2cc(=O)[nH]c(=O)[nH]2)C1,333.07599,[M-H]-,15.0,test,O=C(Nc1ccccc1Cl)N1CCC(c2cc(=O)[nH]c(=O)[nH]2)C1 +512914,O=C(Nc1ccccc1Cl)N1CCC(c2cc(=O)[nH]c(=O)[nH]2)C1,333.07599,[M-H]-,20.0,test,O=C(Nc1ccccc1Cl)N1CCC(c2cc(=O)[nH]c(=O)[nH]2)C1 +512915,O=C(Nc1ccccc1Cl)N1CCC(c2cc(=O)[nH]c(=O)[nH]2)C1,335.09054,[M+H]+,20.0,test,O=C(Nc1ccccc1Cl)N1CCC(c2cc(=O)[nH]c(=O)[nH]2)C1 +512916,O=C(Nc1ccccc1Cl)N1CCC(c2cc(=O)[nH]c(=O)[nH]2)C1,335.09054,[M+H]+,20.0,test,O=C(Nc1ccccc1Cl)N1CCC(c2cc(=O)[nH]c(=O)[nH]2)C1 +512917,O=C(Nc1ccccc1Cl)N1CCC(c2cc(=O)[nH]c(=O)[nH]2)C1,335.09054,[M+H]+,60.0,test,O=C(Nc1ccccc1Cl)N1CCC(c2cc(=O)[nH]c(=O)[nH]2)C1 +512918,O=C(Nc1ccccc1Cl)N1CCC(c2cc(=O)[nH]c(=O)[nH]2)C1,335.09054,[M+H]+,15.0,test,O=C(Nc1ccccc1Cl)N1CCC(c2cc(=O)[nH]c(=O)[nH]2)C1 +512919,O=C(Nc1ccccc1Cl)N1CCC(c2cc(=O)[nH]c(=O)[nH]2)C1,335.09054,[M+H]+,20.0,test,O=C(Nc1ccccc1Cl)N1CCC(c2cc(=O)[nH]c(=O)[nH]2)C1 +512920,Cn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCOCC3)cc21,351.09979,[M+FA]-,15.0,test,Cn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCOCC3)cc21 +512921,Cn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCOCC3)cc21,351.09979,[M+FA]-,15.0,test,Cn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCOCC3)cc21 +512922,Cn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCOCC3)cc21,351.09979,[M+FA]-,20.0,test,Cn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCOCC3)cc21 +512923,Cn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCOCC3)cc21,351.09979,[M+FA]-,60.0,test,Cn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCOCC3)cc21 +512924,Cn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCOCC3)cc21,351.09979,[M+FA]-,15.0,test,Cn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCOCC3)cc21 +512925,Cn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCOCC3)cc21,307.10886,[M+H]+,20.0,test,Cn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCOCC3)cc21 +512926,Cn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCOCC3)cc21,307.10886,[M+H]+,20.0,test,Cn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCOCC3)cc21 +512927,Cn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCOCC3)cc21,307.10886,[M+H]+,75.0,test,Cn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCOCC3)cc21 +512928,Cn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCOCC3)cc21,307.10886,[M+H]+,60.0,test,Cn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCOCC3)cc21 +512929,Cn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCOCC3)cc21,307.10886,[M+H]+,20.0,test,Cn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCOCC3)cc21 +512930,CNc1nc(C)c(-c2nc(Nc3cc(S(N)(=O)=O)ccc3)ncc2F)s1,393.06092,[M-H]-,20.0,test,CNc1nc(C)c(-c2nc(Nc3cccc(S(N)(=O)=O)c3)ncc2F)s1 +512931,CNc1nc(C)c(-c2nc(Nc3cc(S(N)(=O)=O)ccc3)ncc2F)s1,393.06092,[M-H]-,20.0,test,CNc1nc(C)c(-c2nc(Nc3cccc(S(N)(=O)=O)c3)ncc2F)s1 +512932,CNc1nc(C)c(-c2nc(Nc3cc(S(N)(=O)=O)ccc3)ncc2F)s1,393.06092,[M-H]-,60.0,test,CNc1nc(C)c(-c2nc(Nc3cccc(S(N)(=O)=O)c3)ncc2F)s1 +512933,CNc1nc(C)c(-c2nc(Nc3cc(S(N)(=O)=O)ccc3)ncc2F)s1,393.06092,[M-H]-,20.0,test,CNc1nc(C)c(-c2nc(Nc3cccc(S(N)(=O)=O)c3)ncc2F)s1 +512934,CNc1nc(C)c(-c2nc(Nc3cc(S(N)(=O)=O)ccc3)ncc2F)s1,393.06092,[M-H]-,45.0,test,CNc1nc(C)c(-c2nc(Nc3cccc(S(N)(=O)=O)c3)ncc2F)s1 +512935,CNc1nc(C)c(-c2nc(Nc3cc(S(N)(=O)=O)ccc3)ncc2F)s1,395.07547,[M+H]+,20.0,test,CNc1nc(C)c(-c2nc(Nc3cccc(S(N)(=O)=O)c3)ncc2F)s1 +512936,CNc1nc(C)c(-c2nc(Nc3cc(S(N)(=O)=O)ccc3)ncc2F)s1,395.07547,[M+H]+,20.0,test,CNc1nc(C)c(-c2nc(Nc3cccc(S(N)(=O)=O)c3)ncc2F)s1 +512937,CNc1nc(C)c(-c2nc(Nc3cc(S(N)(=O)=O)ccc3)ncc2F)s1,395.07547,[M+H]+,60.0,test,CNc1nc(C)c(-c2nc(Nc3cccc(S(N)(=O)=O)c3)ncc2F)s1 +512938,CNc1nc(C)c(-c2nc(Nc3cc(S(N)(=O)=O)ccc3)ncc2F)s1,395.07547,[M+H]+,20.0,test,CNc1nc(C)c(-c2nc(Nc3cccc(S(N)(=O)=O)c3)ncc2F)s1 +512939,CNc1nc(C)c(-c2nc(Nc3cc(S(N)(=O)=O)ccc3)ncc2F)s1,395.07547,[M+H]+,45.0,test,CNc1nc(C)c(-c2nc(Nc3cccc(S(N)(=O)=O)c3)ncc2F)s1 +512940,CNc1nc(C)c(-c2nc(Nc3cc(S(N)(=O)=O)ccc3)ncc2F)s1,395.07547,[M+H]+,60.0,test,CNc1nc(C)c(-c2nc(Nc3cccc(S(N)(=O)=O)c3)ncc2F)s1 +512941,CNc1nc(C)c(-c2nc(Nc3cc(S(N)(=O)=O)ccc3)ncc2F)s1,395.07547,[M+H]+,20.0,test,CNc1nc(C)c(-c2nc(Nc3cccc(S(N)(=O)=O)c3)ncc2F)s1 +512942,CNc1nc(C)c(-c2nc(Nc3cc(S(N)(=O)=O)ccc3)ncc2F)s1,395.07547,[M+H]+,45.0,test,CNc1nc(C)c(-c2nc(Nc3cccc(S(N)(=O)=O)c3)ncc2F)s1 +512943,Cn1c(=O)c2c(ncn2CCC(=O)Nc2c(F)cncc2)n(C)c1=O,345.11169,[M-H]-,20.0,test,Cn1c(=O)c2c(ncn2CCC(=O)Nc2ccncc2F)n(C)c1=O +512944,Cn1c(=O)c2c(ncn2CCC(=O)Nc2c(F)cncc2)n(C)c1=O,345.11169,[M-H]-,20.0,test,Cn1c(=O)c2c(ncn2CCC(=O)Nc2ccncc2F)n(C)c1=O +512945,Cn1c(=O)c2c(ncn2CCC(=O)Nc2c(F)cncc2)n(C)c1=O,345.11169,[M-H]-,60.0,test,Cn1c(=O)c2c(ncn2CCC(=O)Nc2ccncc2F)n(C)c1=O +512946,Cn1c(=O)c2c(ncn2CCC(=O)Nc2c(F)cncc2)n(C)c1=O,345.11169,[M-H]-,30.0,test,Cn1c(=O)c2c(ncn2CCC(=O)Nc2ccncc2F)n(C)c1=O +512947,Cn1c(=O)c2c(ncn2CCC(=O)Nc2c(F)cncc2)n(C)c1=O,345.11169,[M-H]-,20.0,test,Cn1c(=O)c2c(ncn2CCC(=O)Nc2ccncc2F)n(C)c1=O +512948,Cn1c(=O)c2c(ncn2CCC(=O)Nc2c(F)cncc2)n(C)c1=O,347.12624,[M+H]+,20.0,test,Cn1c(=O)c2c(ncn2CCC(=O)Nc2ccncc2F)n(C)c1=O +512949,Cn1c(=O)c2c(ncn2CCC(=O)Nc2c(F)cncc2)n(C)c1=O,347.12624,[M+H]+,20.0,test,Cn1c(=O)c2c(ncn2CCC(=O)Nc2ccncc2F)n(C)c1=O +512950,Cn1c(=O)c2c(ncn2CCC(=O)Nc2c(F)cncc2)n(C)c1=O,347.12624,[M+H]+,60.0,test,Cn1c(=O)c2c(ncn2CCC(=O)Nc2ccncc2F)n(C)c1=O +512951,Cn1c(=O)c2c(ncn2CCC(=O)Nc2c(F)cncc2)n(C)c1=O,347.12624,[M+H]+,30.0,test,Cn1c(=O)c2c(ncn2CCC(=O)Nc2ccncc2F)n(C)c1=O +512952,Cn1c(=O)c2c(ncn2CCC(=O)Nc2c(F)cncc2)n(C)c1=O,347.12624,[M+H]+,20.0,test,Cn1c(=O)c2c(ncn2CCC(=O)Nc2ccncc2F)n(C)c1=O +512953,CC1(C)CC(c2nc(-c3ncn[nH]3)no2)c2ccccc2O1,296.1153,[M-H]-,20.0,test,CC1(C)CC(c2nc(-c3ncn[nH]3)no2)c2ccccc2O1 +512954,CC1(C)CC(c2nc(-c3ncn[nH]3)no2)c2ccccc2O1,296.1153,[M-H]-,20.0,test,CC1(C)CC(c2nc(-c3ncn[nH]3)no2)c2ccccc2O1 +512955,CC1(C)CC(c2nc(-c3ncn[nH]3)no2)c2ccccc2O1,296.1153,[M-H]-,60.0,test,CC1(C)CC(c2nc(-c3ncn[nH]3)no2)c2ccccc2O1 +512956,CC1(C)CC(c2nc(-c3ncn[nH]3)no2)c2ccccc2O1,296.1153,[M-H]-,15.0,test,CC1(C)CC(c2nc(-c3ncn[nH]3)no2)c2ccccc2O1 +512957,CC1(C)CC(c2nc(-c3ncn[nH]3)no2)c2ccccc2O1,296.1153,[M-H]-,20.0,test,CC1(C)CC(c2nc(-c3ncn[nH]3)no2)c2ccccc2O1 +512958,CCOc1c(NC(=O)c2c3nc(C)ccn3nc2)cccn1,298.12985,[M+H]+,20.0,test,CCOc1ncccc1NC(=O)c1cnn2ccc(C)nc12 +512959,CCOc1c(NC(=O)c2c3nc(C)ccn3nc2)cccn1,298.12985,[M+H]+,20.0,test,CCOc1ncccc1NC(=O)c1cnn2ccc(C)nc12 +512960,CCOc1c(NC(=O)c2c3nc(C)ccn3nc2)cccn1,298.12985,[M+H]+,60.0,test,CCOc1ncccc1NC(=O)c1cnn2ccc(C)nc12 +512961,CCOc1c(NC(=O)c2c3nc(C)ccn3nc2)cccn1,298.12985,[M+H]+,30.0,test,CCOc1ncccc1NC(=O)c1cnn2ccc(C)nc12 +512962,CCOc1c(NC(=O)c2c3nc(C)ccn3nc2)cccn1,298.12985,[M+H]+,20.0,test,CCOc1ncccc1NC(=O)c1cnn2ccc(C)nc12 +512963,CCOc1c(NC(=O)c2c3nc(C)ccn3nc2)cccn1,298.12985,[M+H]+,60.0,test,CCOc1ncccc1NC(=O)c1cnn2ccc(C)nc12 +512964,CCOc1c(NC(=O)c2c3nc(C)ccn3nc2)cccn1,298.12985,[M+H]+,30.0,test,CCOc1ncccc1NC(=O)c1cnn2ccc(C)nc12 +512965,CCOc1c(NC(=O)c2c3nc(C)ccn3nc2)cccn1,298.12985,[M+H]+,20.0,test,CCOc1ncccc1NC(=O)c1cnn2ccc(C)nc12 +512966,CC1(C)CC(c2nc(-c3ncn[nH]3)no2)c2ccccc2O1,298.12985,[M+H]+,20.0,test,CC1(C)CC(c2nc(-c3ncn[nH]3)no2)c2ccccc2O1 +512967,CC1(C)CC(c2nc(-c3ncn[nH]3)no2)c2ccccc2O1,298.12985,[M+H]+,20.0,test,CC1(C)CC(c2nc(-c3ncn[nH]3)no2)c2ccccc2O1 +512968,CC1(C)CC(c2nc(-c3ncn[nH]3)no2)c2ccccc2O1,298.12985,[M+H]+,30.0,test,CC1(C)CC(c2nc(-c3ncn[nH]3)no2)c2ccccc2O1 +512969,CC1(C)CC(c2nc(-c3ncn[nH]3)no2)c2ccccc2O1,298.12985,[M+H]+,60.0,test,CC1(C)CC(c2nc(-c3ncn[nH]3)no2)c2ccccc2O1 +512970,CC1(C)CC(c2nc(-c3ncn[nH]3)no2)c2ccccc2O1,298.12985,[M+H]+,15.0,test,CC1(C)CC(c2nc(-c3ncn[nH]3)no2)c2ccccc2O1 +512971,CC1(C)CC(c2nc(-c3ncn[nH]3)no2)c2ccccc2O1,298.12985,[M+H]+,20.0,test,CC1(C)CC(c2nc(-c3ncn[nH]3)no2)c2ccccc2O1 +512972,CC1(C)CC(c2nc(-c3ncn[nH]3)no2)c2ccccc2O1,298.12985,[M+H]+,60.0,test,CC1(C)CC(c2nc(-c3ncn[nH]3)no2)c2ccccc2O1 +512973,CC1(C)CC(c2nc(-c3ncn[nH]3)no2)c2ccccc2O1,298.12985,[M+H]+,20.0,test,CC1(C)CC(c2nc(-c3ncn[nH]3)no2)c2ccccc2O1 +512974,COc1ncc(-c2noc(C3CCc4c(cn[nH]4)C3)n2)cc1,298.12985,[M+H]+,20.0,test,COc1ccc(-c2noc(C3CCc4[nH]ncc4C3)n2)cn1 +512975,COc1ncc(-c2noc(C3CCc4c(cn[nH]4)C3)n2)cc1,298.12985,[M+H]+,20.0,test,COc1ccc(-c2noc(C3CCc4[nH]ncc4C3)n2)cn1 +512976,COc1ncc(-c2noc(C3CCc4c(cn[nH]4)C3)n2)cc1,298.12985,[M+H]+,60.0,test,COc1ccc(-c2noc(C3CCc4[nH]ncc4C3)n2)cn1 +512977,COc1ncc(-c2noc(C3CCc4c(cn[nH]4)C3)n2)cc1,298.12985,[M+H]+,30.0,test,COc1ccc(-c2noc(C3CCc4[nH]ncc4C3)n2)cn1 +512978,COc1ncc(-c2noc(C3CCc4c(cn[nH]4)C3)n2)cc1,298.12985,[M+H]+,20.0,test,COc1ccc(-c2noc(C3CCc4[nH]ncc4C3)n2)cn1 +512979,COc1ncc(-c2noc(C3CCc4c(cn[nH]4)C3)n2)cc1,298.12985,[M+H]+,60.0,test,COc1ccc(-c2noc(C3CCc4[nH]ncc4C3)n2)cn1 +512980,COc1ncc(-c2noc(C3CCc4c(cn[nH]4)C3)n2)cc1,298.12985,[M+H]+,30.0,test,COc1ccc(-c2noc(C3CCc4[nH]ncc4C3)n2)cn1 +512981,COc1ncc(-c2noc(C3CCc4c(cn[nH]4)C3)n2)cc1,298.12985,[M+H]+,20.0,test,COc1ccc(-c2noc(C3CCc4[nH]ncc4C3)n2)cn1 +512982,O=C(c1ncc2[nH]cnc(=O)c2c1)N1CCN(C2CC2)C(=O)C1,312.11021,[M-H]-,20.0,test,O=C(c1cc2c(=O)nc[nH]c2cn1)N1CCN(C2CC2)C(=O)C1 +512983,O=C(c1ncc2[nH]cnc(=O)c2c1)N1CCN(C2CC2)C(=O)C1,312.11021,[M-H]-,20.0,test,O=C(c1cc2c(=O)nc[nH]c2cn1)N1CCN(C2CC2)C(=O)C1 +512984,O=C(c1ncc2[nH]cnc(=O)c2c1)N1CCN(C2CC2)C(=O)C1,312.11021,[M-H]-,60.0,test,O=C(c1cc2c(=O)nc[nH]c2cn1)N1CCN(C2CC2)C(=O)C1 +512985,O=C(c1ncc2[nH]cnc(=O)c2c1)N1CCN(C2CC2)C(=O)C1,312.11021,[M-H]-,20.0,test,O=C(c1cc2c(=O)nc[nH]c2cn1)N1CCN(C2CC2)C(=O)C1 +512986,O=C(c1ncc2[nH]cnc(=O)c2c1)N1CCN(C2CC2)C(=O)C1,312.11021,[M-H]-,45.0,test,O=C(c1cc2c(=O)nc[nH]c2cn1)N1CCN(C2CC2)C(=O)C1 +512987,O=C(c1ncc2[nH]cnc(=O)c2c1)N1CCN(C2CC2)C(=O)C1,312.11021,[M-H]-,60.0,test,O=C(c1cc2c(=O)nc[nH]c2cn1)N1CCN(C2CC2)C(=O)C1 +512988,O=C(c1ncc2[nH]cnc(=O)c2c1)N1CCN(C2CC2)C(=O)C1,312.11021,[M-H]-,20.0,test,O=C(c1cc2c(=O)nc[nH]c2cn1)N1CCN(C2CC2)C(=O)C1 +512989,O=C(c1ncc2[nH]cnc(=O)c2c1)N1CCN(C2CC2)C(=O)C1,314.12476,[M+H]+,20.0,test,O=C(c1cc2c(=O)nc[nH]c2cn1)N1CCN(C2CC2)C(=O)C1 +512990,O=C(c1ncc2[nH]cnc(=O)c2c1)N1CCN(C2CC2)C(=O)C1,314.12476,[M+H]+,20.0,test,O=C(c1cc2c(=O)nc[nH]c2cn1)N1CCN(C2CC2)C(=O)C1 +512991,O=C(c1ncc2[nH]cnc(=O)c2c1)N1CCN(C2CC2)C(=O)C1,314.12476,[M+H]+,60.0,test,O=C(c1cc2c(=O)nc[nH]c2cn1)N1CCN(C2CC2)C(=O)C1 +512992,O=C(c1ncc2[nH]cnc(=O)c2c1)N1CCN(C2CC2)C(=O)C1,314.12476,[M+H]+,30.0,test,O=C(c1cc2c(=O)nc[nH]c2cn1)N1CCN(C2CC2)C(=O)C1 +512993,O=C(c1ncc2[nH]cnc(=O)c2c1)N1CCN(C2CC2)C(=O)C1,314.12476,[M+H]+,20.0,test,O=C(c1cc2c(=O)nc[nH]c2cn1)N1CCN(C2CC2)C(=O)C1 +512994,O=C(c1ncc2[nH]cnc(=O)c2c1)N1CCN(C2CC2)C(=O)C1,314.12476,[M+H]+,60.0,test,O=C(c1cc2c(=O)nc[nH]c2cn1)N1CCN(C2CC2)C(=O)C1 +512995,O=C(c1ncc2[nH]cnc(=O)c2c1)N1CCN(C2CC2)C(=O)C1,314.12476,[M+H]+,30.0,test,O=C(c1cc2c(=O)nc[nH]c2cn1)N1CCN(C2CC2)C(=O)C1 +512996,O=C(c1ncc2[nH]cnc(=O)c2c1)N1CCN(C2CC2)C(=O)C1,314.12476,[M+H]+,20.0,test,O=C(c1cc2c(=O)nc[nH]c2cn1)N1CCN(C2CC2)C(=O)C1 +512997,CC(C)c1ccc2c(c1)c(O)c(C(=O)c1nn[nH]n1)c(=O)n2C,312.11021,[M-H]-,20.0,test,CC(C)c1ccc2c(c1)c(O)c(C(=O)c1nn[nH]n1)c(=O)n2C +512998,CC(C)c1ccc2c(c1)c(O)c(C(=O)c1nn[nH]n1)c(=O)n2C,312.11021,[M-H]-,20.0,test,CC(C)c1ccc2c(c1)c(O)c(C(=O)c1nn[nH]n1)c(=O)n2C +512999,CC(C)c1ccc2c(c1)c(O)c(C(=O)c1nn[nH]n1)c(=O)n2C,312.11021,[M-H]-,60.0,test,CC(C)c1ccc2c(c1)c(O)c(C(=O)c1nn[nH]n1)c(=O)n2C +513000,CC(C)c1ccc2c(c1)c(O)c(C(=O)c1nn[nH]n1)c(=O)n2C,312.11021,[M-H]-,15.0,test,CC(C)c1ccc2c(c1)c(O)c(C(=O)c1nn[nH]n1)c(=O)n2C +513001,CC(C)c1ccc2c(c1)c(O)c(C(=O)c1nn[nH]n1)c(=O)n2C,312.11021,[M-H]-,20.0,test,CC(C)c1ccc2c(c1)c(O)c(C(=O)c1nn[nH]n1)c(=O)n2C +513002,CC(C)c1ccc2c(c1)c(O)c(C(=O)c1nn[nH]n1)c(=O)n2C,312.11021,[M-H]-,15.0,test,CC(C)c1ccc2c(c1)c(O)c(C(=O)c1nn[nH]n1)c(=O)n2C +513003,CC(C)c1ccc2c(c1)c(O)c(C(=O)c1nn[nH]n1)c(=O)n2C,312.11021,[M-H]-,20.0,test,CC(C)c1ccc2c(c1)c(O)c(C(=O)c1nn[nH]n1)c(=O)n2C +513004,CC(C)c1ccc2c(c1)c(O)c(C(=O)c1nn[nH]n1)c(=O)n2C,312.11021,[M-H]-,60.0,test,CC(C)c1ccc2c(c1)c(O)c(C(=O)c1nn[nH]n1)c(=O)n2C +513005,CCCCn1c(=O)c(C(=O)c2nn[nH]n2)c(O)c2ccccc21,312.11021,[M-H]-,20.0,test,CCCCn1c(=O)c(C(=O)c2nn[nH]n2)c(O)c2ccccc21 +513006,CCCCn1c(=O)c(C(=O)c2nn[nH]n2)c(O)c2ccccc21,312.11021,[M-H]-,20.0,test,CCCCn1c(=O)c(C(=O)c2nn[nH]n2)c(O)c2ccccc21 +513007,CCCCn1c(=O)c(C(=O)c2nn[nH]n2)c(O)c2ccccc21,312.11021,[M-H]-,60.0,test,CCCCn1c(=O)c(C(=O)c2nn[nH]n2)c(O)c2ccccc21 +513008,CCCCn1c(=O)c(C(=O)c2nn[nH]n2)c(O)c2ccccc21,312.11021,[M-H]-,15.0,test,CCCCn1c(=O)c(C(=O)c2nn[nH]n2)c(O)c2ccccc21 +513009,CCCCn1c(=O)c(C(=O)c2nn[nH]n2)c(O)c2ccccc21,312.11021,[M-H]-,20.0,test,CCCCn1c(=O)c(C(=O)c2nn[nH]n2)c(O)c2ccccc21 +513010,CCOC(=O)c1ccc(-c2ccc(CNc3nn[nH]n3)o2)cc1,312.11021,[M-H]-,20.0,test,CCOC(=O)c1ccc(-c2ccc(CNc3nn[nH]n3)o2)cc1 +513011,CCOC(=O)c1ccc(-c2ccc(CNc3nn[nH]n3)o2)cc1,312.11021,[M-H]-,20.0,test,CCOC(=O)c1ccc(-c2ccc(CNc3nn[nH]n3)o2)cc1 +513012,CCOC(=O)c1ccc(-c2ccc(CNc3nn[nH]n3)o2)cc1,312.11021,[M-H]-,60.0,test,CCOC(=O)c1ccc(-c2ccc(CNc3nn[nH]n3)o2)cc1 +513013,CCOC(=O)c1ccc(-c2ccc(CNc3nn[nH]n3)o2)cc1,312.11021,[M-H]-,30.0,test,CCOC(=O)c1ccc(-c2ccc(CNc3nn[nH]n3)o2)cc1 +513014,CCOC(=O)c1ccc(-c2ccc(CNc3nn[nH]n3)o2)cc1,312.11021,[M-H]-,20.0,test,CCOC(=O)c1ccc(-c2ccc(CNc3nn[nH]n3)o2)cc1 +513015,CCOC(=O)c1ccc(-c2ccc(CNc3nn[nH]n3)o2)cc1,312.11021,[M-H]-,20.0,test,CCOC(=O)c1ccc(-c2ccc(CNc3nn[nH]n3)o2)cc1 +513016,CCOC(=O)c1ccc(-c2ccc(CNc3nn[nH]n3)o2)cc1,312.11021,[M-H]-,30.0,test,CCOC(=O)c1ccc(-c2ccc(CNc3nn[nH]n3)o2)cc1 +513017,CCOC(=O)c1ccc(-c2ccc(CNc3nn[nH]n3)o2)cc1,312.11021,[M-H]-,60.0,test,CCOC(=O)c1ccc(-c2ccc(CNc3nn[nH]n3)o2)cc1 +513018,CCn1nnc2c(=O)n(CC(=O)c3ccc(OC)cc3)cnc21,312.11021,[M-H]-,20.0,test,CCn1nnc2c(=O)n(CC(=O)c3ccc(OC)cc3)cnc21 +513019,CCn1nnc2c(=O)n(CC(=O)c3ccc(OC)cc3)cnc21,312.11021,[M-H]-,20.0,test,CCn1nnc2c(=O)n(CC(=O)c3ccc(OC)cc3)cnc21 +513020,CCn1nnc2c(=O)n(CC(=O)c3ccc(OC)cc3)cnc21,312.11021,[M-H]-,60.0,test,CCn1nnc2c(=O)n(CC(=O)c3ccc(OC)cc3)cnc21 +513021,CCn1nnc2c(=O)n(CC(=O)c3ccc(OC)cc3)cnc21,312.11021,[M-H]-,30.0,test,CCn1nnc2c(=O)n(CC(=O)c3ccc(OC)cc3)cnc21 +513022,CCn1nnc2c(=O)n(CC(=O)c3ccc(OC)cc3)cnc21,312.11021,[M-H]-,20.0,test,CCn1nnc2c(=O)n(CC(=O)c3ccc(OC)cc3)cnc21 +513023,CCC(C(=O)OC)n1cnc2c(nnn2-c2ccccc2)c1=O,314.12476,[M+H]+,20.0,test,CCC(C(=O)OC)n1cnc2c(nnn2-c2ccccc2)c1=O +513024,CCC(C(=O)OC)n1cnc2c(nnn2-c2ccccc2)c1=O,314.12476,[M+H]+,20.0,test,CCC(C(=O)OC)n1cnc2c(nnn2-c2ccccc2)c1=O +513025,CCC(C(=O)OC)n1cnc2c(nnn2-c2ccccc2)c1=O,314.12476,[M+H]+,60.0,test,CCC(C(=O)OC)n1cnc2c(nnn2-c2ccccc2)c1=O +513026,CCC(C(=O)OC)n1cnc2c(nnn2-c2ccccc2)c1=O,314.12476,[M+H]+,30.0,test,CCC(C(=O)OC)n1cnc2c(nnn2-c2ccccc2)c1=O +513027,CCC(C(=O)OC)n1cnc2c(nnn2-c2ccccc2)c1=O,314.12476,[M+H]+,20.0,test,CCC(C(=O)OC)n1cnc2c(nnn2-c2ccccc2)c1=O +513028,CCC(C(=O)OC)n1cnc2c(nnn2-c2ccccc2)c1=O,314.12476,[M+H]+,30.0,test,CCC(C(=O)OC)n1cnc2c(nnn2-c2ccccc2)c1=O +513029,CCC(C(=O)OC)n1cnc2c(nnn2-c2ccccc2)c1=O,314.12476,[M+H]+,20.0,test,CCC(C(=O)OC)n1cnc2c(nnn2-c2ccccc2)c1=O +513030,CCC(C(=O)OC)n1cnc2c(nnn2-c2ccccc2)c1=O,314.12476,[M+H]+,60.0,test,CCC(C(=O)OC)n1cnc2c(nnn2-c2ccccc2)c1=O +513031,CCCCn1c(=O)c(C(=O)c2nn[nH]n2)c(O)c2ccccc21,314.12476,[M+H]+,20.0,test,CCCCn1c(=O)c(C(=O)c2nn[nH]n2)c(O)c2ccccc21 +513032,CCCCn1c(=O)c(C(=O)c2nn[nH]n2)c(O)c2ccccc21,314.12476,[M+H]+,20.0,test,CCCCn1c(=O)c(C(=O)c2nn[nH]n2)c(O)c2ccccc21 +513033,CCCCn1c(=O)c(C(=O)c2nn[nH]n2)c(O)c2ccccc21,314.12476,[M+H]+,60.0,test,CCCCn1c(=O)c(C(=O)c2nn[nH]n2)c(O)c2ccccc21 +513034,CCCCn1c(=O)c(C(=O)c2nn[nH]n2)c(O)c2ccccc21,314.12476,[M+H]+,30.0,test,CCCCn1c(=O)c(C(=O)c2nn[nH]n2)c(O)c2ccccc21 +513035,CCCCn1c(=O)c(C(=O)c2nn[nH]n2)c(O)c2ccccc21,314.12476,[M+H]+,20.0,test,CCCCn1c(=O)c(C(=O)c2nn[nH]n2)c(O)c2ccccc21 +513036,CCCCn1c(=O)c(C(=O)c2nn[nH]n2)c(O)c2ccccc21,314.12476,[M+H]+,30.0,test,CCCCn1c(=O)c(C(=O)c2nn[nH]n2)c(O)c2ccccc21 +513037,CCCCn1c(=O)c(C(=O)c2nn[nH]n2)c(O)c2ccccc21,314.12476,[M+H]+,20.0,test,CCCCn1c(=O)c(C(=O)c2nn[nH]n2)c(O)c2ccccc21 +513038,CCCCn1c(=O)c(C(=O)c2nn[nH]n2)c(O)c2ccccc21,314.12476,[M+H]+,60.0,test,CCCCn1c(=O)c(C(=O)c2nn[nH]n2)c(O)c2ccccc21 +513039,CC(C)c1ccc2c(c1)c(O)c(C(=O)c1nn[nH]n1)c(=O)n2C,314.12476,[M+H]+,30.0,test,CC(C)c1ccc2c(c1)c(O)c(C(=O)c1nn[nH]n1)c(=O)n2C +513040,CC(C)c1ccc2c(c1)c(O)c(C(=O)c1nn[nH]n1)c(=O)n2C,314.12476,[M+H]+,30.0,test,CC(C)c1ccc2c(c1)c(O)c(C(=O)c1nn[nH]n1)c(=O)n2C +513041,CC(C)c1ccc2c(c1)c(O)c(C(=O)c1nn[nH]n1)c(=O)n2C,314.12476,[M+H]+,20.0,test,CC(C)c1ccc2c(c1)c(O)c(C(=O)c1nn[nH]n1)c(=O)n2C +513042,CC(C)c1ccc2c(c1)c(O)c(C(=O)c1nn[nH]n1)c(=O)n2C,314.12476,[M+H]+,60.0,test,CC(C)c1ccc2c(c1)c(O)c(C(=O)c1nn[nH]n1)c(=O)n2C +513043,CC(C)c1ccc2c(c1)c(O)c(C(=O)c1nn[nH]n1)c(=O)n2C,314.12476,[M+H]+,30.0,test,CC(C)c1ccc2c(c1)c(O)c(C(=O)c1nn[nH]n1)c(=O)n2C +513044,CCOC(=O)c1ccc(-c2ccc(CNc3nn[nH]n3)o2)cc1,314.12476,[M+H]+,20.0,test,CCOC(=O)c1ccc(-c2ccc(CNc3nn[nH]n3)o2)cc1 +513045,CCOC(=O)c1ccc(-c2ccc(CNc3nn[nH]n3)o2)cc1,314.12476,[M+H]+,20.0,test,CCOC(=O)c1ccc(-c2ccc(CNc3nn[nH]n3)o2)cc1 +513046,CCOC(=O)c1ccc(-c2ccc(CNc3nn[nH]n3)o2)cc1,314.12476,[M+H]+,60.0,test,CCOC(=O)c1ccc(-c2ccc(CNc3nn[nH]n3)o2)cc1 +513047,CCOC(=O)c1ccc(-c2ccc(CNc3nn[nH]n3)o2)cc1,314.12476,[M+H]+,30.0,test,CCOC(=O)c1ccc(-c2ccc(CNc3nn[nH]n3)o2)cc1 +513048,CCOC(=O)c1ccc(-c2ccc(CNc3nn[nH]n3)o2)cc1,314.12476,[M+H]+,20.0,test,CCOC(=O)c1ccc(-c2ccc(CNc3nn[nH]n3)o2)cc1 +513049,CCn1nnc2c(=O)n(CC(=O)c3ccc(OC)cc3)cnc21,314.12476,[M+H]+,20.0,test,CCn1nnc2c(=O)n(CC(=O)c3ccc(OC)cc3)cnc21 +513050,CCn1nnc2c(=O)n(CC(=O)c3ccc(OC)cc3)cnc21,314.12476,[M+H]+,20.0,test,CCn1nnc2c(=O)n(CC(=O)c3ccc(OC)cc3)cnc21 +513051,CCn1nnc2c(=O)n(CC(=O)c3ccc(OC)cc3)cnc21,314.12476,[M+H]+,30.0,test,CCn1nnc2c(=O)n(CC(=O)c3ccc(OC)cc3)cnc21 +513052,CCn1nnc2c(=O)n(CC(=O)c3ccc(OC)cc3)cnc21,314.12476,[M+H]+,60.0,test,CCn1nnc2c(=O)n(CC(=O)c3ccc(OC)cc3)cnc21 +513053,CCn1nnc2c(=O)n(CC(=O)c3ccc(OC)cc3)cnc21,314.12476,[M+H]+,15.0,test,CCn1nnc2c(=O)n(CC(=O)c3ccc(OC)cc3)cnc21 +513054,CCn1nnc2c(=O)n(CC(=O)c3ccc(OC)cc3)cnc21,314.12476,[M+H]+,20.0,test,CCn1nnc2c(=O)n(CC(=O)c3ccc(OC)cc3)cnc21 +513055,CCn1nnc2c(=O)n(CC(=O)c3ccc(OC)cc3)cnc21,314.12476,[M+H]+,60.0,test,CCn1nnc2c(=O)n(CC(=O)c3ccc(OC)cc3)cnc21 +513056,CCn1nnc2c(=O)n(CC(=O)c3ccc(OC)cc3)cnc21,314.12476,[M+H]+,20.0,test,CCn1nnc2c(=O)n(CC(=O)c3ccc(OC)cc3)cnc21 +513057,Cc1nc2c(CN(c3c4c(C)c(C)sc4ncn3)C2)c(=O)[nH]1,312.09246,[M-H]-,20.0,test,Cc1nc2c(c(=O)[nH]1)CN(c1ncnc3sc(C)c(C)c13)C2 +513058,Cc1nc2c(CN(c3c4c(C)c(C)sc4ncn3)C2)c(=O)[nH]1,312.09246,[M-H]-,20.0,test,Cc1nc2c(c(=O)[nH]1)CN(c1ncnc3sc(C)c(C)c13)C2 +513059,Cc1nc2c(CN(c3c4c(C)c(C)sc4ncn3)C2)c(=O)[nH]1,312.09246,[M-H]-,60.0,test,Cc1nc2c(c(=O)[nH]1)CN(c1ncnc3sc(C)c(C)c13)C2 +513060,Cc1nc2c(CN(c3c4c(C)c(C)sc4ncn3)C2)c(=O)[nH]1,312.09246,[M-H]-,20.0,test,Cc1nc2c(c(=O)[nH]1)CN(c1ncnc3sc(C)c(C)c13)C2 +513061,Cc1nc2c(CN(c3c4c(C)c(C)sc4ncn3)C2)c(=O)[nH]1,312.09246,[M-H]-,45.0,test,Cc1nc2c(c(=O)[nH]1)CN(c1ncnc3sc(C)c(C)c13)C2 +513062,Cc1nc(-c2cc(NC(=O)c3c(C)nc(C)s3)ccc2)n[nH]1,312.09246,[M-H]-,20.0,test,Cc1nc(-c2cccc(NC(=O)c3sc(C)nc3C)c2)n[nH]1 +513063,Cc1nc(-c2cc(NC(=O)c3c(C)nc(C)s3)ccc2)n[nH]1,312.09246,[M-H]-,20.0,test,Cc1nc(-c2cccc(NC(=O)c3sc(C)nc3C)c2)n[nH]1 +513064,Cc1nc(-c2cc(NC(=O)c3c(C)nc(C)s3)ccc2)n[nH]1,312.09246,[M-H]-,60.0,test,Cc1nc(-c2cccc(NC(=O)c3sc(C)nc3C)c2)n[nH]1 +513065,Cc1nc(-c2cc(NC(=O)c3c(C)nc(C)s3)ccc2)n[nH]1,312.09246,[M-H]-,30.0,test,Cc1nc(-c2cccc(NC(=O)c3sc(C)nc3C)c2)n[nH]1 +513066,Cc1nc(-c2cc(NC(=O)c3c(C)nc(C)s3)ccc2)n[nH]1,312.09246,[M-H]-,20.0,test,Cc1nc(-c2cccc(NC(=O)c3sc(C)nc3C)c2)n[nH]1 +513067,Cc1nc(-c2cc(NC(=O)c3c(C)nc(C)s3)ccc2)n[nH]1,312.09246,[M-H]-,60.0,test,Cc1nc(-c2cccc(NC(=O)c3sc(C)nc3C)c2)n[nH]1 +513068,Cc1nc(-c2cc(NC(=O)c3c(C)nc(C)s3)ccc2)n[nH]1,312.09246,[M-H]-,30.0,test,Cc1nc(-c2cccc(NC(=O)c3sc(C)nc3C)c2)n[nH]1 +513069,Cc1nc(-c2cc(NC(=O)c3c(C)nc(C)s3)ccc2)n[nH]1,312.09246,[M-H]-,20.0,test,Cc1nc(-c2cccc(NC(=O)c3sc(C)nc3C)c2)n[nH]1 +513070,Cc1nc(-c2cc(NC(=O)c3c(C)nc(C)s3)ccc2)n[nH]1,348.06913,[M+Cl]-,20.0,test,Cc1nc(-c2cccc(NC(=O)c3sc(C)nc3C)c2)n[nH]1 +513071,Cc1nc(-c2cc(NC(=O)c3c(C)nc(C)s3)ccc2)n[nH]1,348.06913,[M+Cl]-,20.0,test,Cc1nc(-c2cccc(NC(=O)c3sc(C)nc3C)c2)n[nH]1 +513072,Cc1nc(-c2cc(NC(=O)c3c(C)nc(C)s3)ccc2)n[nH]1,348.06913,[M+Cl]-,60.0,test,Cc1nc(-c2cccc(NC(=O)c3sc(C)nc3C)c2)n[nH]1 +513073,Cc1nc(-c2cc(NC(=O)c3c(C)nc(C)s3)ccc2)n[nH]1,348.06913,[M+Cl]-,15.0,test,Cc1nc(-c2cccc(NC(=O)c3sc(C)nc3C)c2)n[nH]1 +513074,Cc1nc(-c2cc(NC(=O)c3c(C)nc(C)s3)ccc2)n[nH]1,348.06913,[M+Cl]-,20.0,test,Cc1nc(-c2cccc(NC(=O)c3sc(C)nc3C)c2)n[nH]1 +513075,Cc1nc(-c2cc(NC(=O)c3c(C)nc(C)s3)ccc2)n[nH]1,358.09793,[M+FA]-,20.0,test,Cc1nc(-c2cccc(NC(=O)c3sc(C)nc3C)c2)n[nH]1 +513076,Cc1nc(-c2cc(NC(=O)c3c(C)nc(C)s3)ccc2)n[nH]1,358.09793,[M+FA]-,20.0,test,Cc1nc(-c2cccc(NC(=O)c3sc(C)nc3C)c2)n[nH]1 +513077,Cc1nc(-c2cc(NC(=O)c3c(C)nc(C)s3)ccc2)n[nH]1,358.09793,[M+FA]-,60.0,test,Cc1nc(-c2cccc(NC(=O)c3sc(C)nc3C)c2)n[nH]1 +513078,Cc1nc(-c2cc(NC(=O)c3c(C)nc(C)s3)ccc2)n[nH]1,358.09793,[M+FA]-,15.0,test,Cc1nc(-c2cccc(NC(=O)c3sc(C)nc3C)c2)n[nH]1 +513079,Cc1nc(-c2cc(NC(=O)c3c(C)nc(C)s3)ccc2)n[nH]1,358.09793,[M+FA]-,20.0,test,Cc1nc(-c2cccc(NC(=O)c3sc(C)nc3C)c2)n[nH]1 +513080,Cc1csc(Nc2ccc(NC(=O)c3nn(C)cc3)cc2)n1,314.10701,[M+H]+,20.0,test,Cc1csc(Nc2ccc(NC(=O)c3ccn(C)n3)cc2)n1 +513081,Cc1csc(Nc2ccc(NC(=O)c3nn(C)cc3)cc2)n1,314.10701,[M+H]+,20.0,test,Cc1csc(Nc2ccc(NC(=O)c3ccn(C)n3)cc2)n1 +513082,Cc1csc(Nc2ccc(NC(=O)c3nn(C)cc3)cc2)n1,314.10701,[M+H]+,60.0,test,Cc1csc(Nc2ccc(NC(=O)c3ccn(C)n3)cc2)n1 +513083,Cc1csc(Nc2ccc(NC(=O)c3nn(C)cc3)cc2)n1,314.10701,[M+H]+,30.0,test,Cc1csc(Nc2ccc(NC(=O)c3ccn(C)n3)cc2)n1 +513084,Cc1csc(Nc2ccc(NC(=O)c3nn(C)cc3)cc2)n1,314.10701,[M+H]+,20.0,test,Cc1csc(Nc2ccc(NC(=O)c3ccn(C)n3)cc2)n1 +513085,Cc1csc(Nc2ccc(NC(=O)c3nn(C)cc3)cc2)n1,314.10701,[M+H]+,60.0,test,Cc1csc(Nc2ccc(NC(=O)c3ccn(C)n3)cc2)n1 +513086,Cc1csc(Nc2ccc(NC(=O)c3nn(C)cc3)cc2)n1,314.10701,[M+H]+,30.0,test,Cc1csc(Nc2ccc(NC(=O)c3ccn(C)n3)cc2)n1 +513087,Cc1csc(Nc2ccc(NC(=O)c3nn(C)cc3)cc2)n1,314.10701,[M+H]+,20.0,test,Cc1csc(Nc2ccc(NC(=O)c3ccn(C)n3)cc2)n1 +513088,Cc1nc2c(CN(c3c4c(C)c(C)sc4ncn3)C2)c(=O)[nH]1,314.10701,[M+H]+,20.0,test,Cc1nc2c(c(=O)[nH]1)CN(c1ncnc3sc(C)c(C)c13)C2 +513089,Cc1nc2c(CN(c3c4c(C)c(C)sc4ncn3)C2)c(=O)[nH]1,314.10701,[M+H]+,20.0,test,Cc1nc2c(c(=O)[nH]1)CN(c1ncnc3sc(C)c(C)c13)C2 +513090,Cc1nc2c(CN(c3c4c(C)c(C)sc4ncn3)C2)c(=O)[nH]1,314.10701,[M+H]+,60.0,test,Cc1nc2c(c(=O)[nH]1)CN(c1ncnc3sc(C)c(C)c13)C2 +513091,Cc1nc2c(CN(c3c4c(C)c(C)sc4ncn3)C2)c(=O)[nH]1,314.10701,[M+H]+,20.0,test,Cc1nc2c(c(=O)[nH]1)CN(c1ncnc3sc(C)c(C)c13)C2 +513092,Cc1nc2c(CN(c3c4c(C)c(C)sc4ncn3)C2)c(=O)[nH]1,314.10701,[M+H]+,45.0,test,Cc1nc2c(c(=O)[nH]1)CN(c1ncnc3sc(C)c(C)c13)C2 +513093,Cc1nc2c(CN(c3c4c(C)c(C)sc4ncn3)C2)c(=O)[nH]1,314.10701,[M+H]+,60.0,test,Cc1nc2c(c(=O)[nH]1)CN(c1ncnc3sc(C)c(C)c13)C2 +513094,Cc1nc2c(CN(c3c4c(C)c(C)sc4ncn3)C2)c(=O)[nH]1,314.10701,[M+H]+,20.0,test,Cc1nc2c(c(=O)[nH]1)CN(c1ncnc3sc(C)c(C)c13)C2 +513095,Cc1nc2c(CN(c3c4c(C)c(C)sc4ncn3)C2)c(=O)[nH]1,314.10701,[M+H]+,45.0,test,Cc1nc2c(c(=O)[nH]1)CN(c1ncnc3sc(C)c(C)c13)C2 +513096,Cc1nc(-c2cc(NC(=O)c3c(C)nc(C)s3)ccc2)n[nH]1,314.10701,[M+H]+,20.0,test,Cc1nc(-c2cccc(NC(=O)c3sc(C)nc3C)c2)n[nH]1 +513097,Cc1nc(-c2cc(NC(=O)c3c(C)nc(C)s3)ccc2)n[nH]1,314.10701,[M+H]+,20.0,test,Cc1nc(-c2cccc(NC(=O)c3sc(C)nc3C)c2)n[nH]1 +513098,Cc1nc(-c2cc(NC(=O)c3c(C)nc(C)s3)ccc2)n[nH]1,314.10701,[M+H]+,60.0,test,Cc1nc(-c2cccc(NC(=O)c3sc(C)nc3C)c2)n[nH]1 +513099,Cc1nc(-c2cc(NC(=O)c3c(C)nc(C)s3)ccc2)n[nH]1,314.10701,[M+H]+,20.0,test,Cc1nc(-c2cccc(NC(=O)c3sc(C)nc3C)c2)n[nH]1 +513100,Cc1nc(-c2cc(NC(=O)c3c(C)nc(C)s3)ccc2)n[nH]1,314.10701,[M+H]+,45.0,test,Cc1nc(-c2cccc(NC(=O)c3sc(C)nc3C)c2)n[nH]1 +513101,Cc1nc(-c2cc(NC(=O)c3c(C)nc(C)s3)ccc2)n[nH]1,314.10701,[M+H]+,60.0,test,Cc1nc(-c2cccc(NC(=O)c3sc(C)nc3C)c2)n[nH]1 +513102,Cc1nc(-c2cc(NC(=O)c3c(C)nc(C)s3)ccc2)n[nH]1,314.10701,[M+H]+,20.0,test,Cc1nc(-c2cccc(NC(=O)c3sc(C)nc3C)c2)n[nH]1 +513103,Cc1nc(-c2cc(NC(=O)c3c(C)nc(C)s3)ccc2)n[nH]1,314.10701,[M+H]+,45.0,test,Cc1nc(-c2cccc(NC(=O)c3sc(C)nc3C)c2)n[nH]1 +513104,Cc1cccc(C)c1NC(=O)CSc1ncnc2nc[nH]c12,312.09246,[M-H]-,20.0,test,Cc1cccc(C)c1NC(=O)CSc1ncnc2nc[nH]c12 +513105,Cc1cccc(C)c1NC(=O)CSc1ncnc2nc[nH]c12,312.09246,[M-H]-,20.0,test,Cc1cccc(C)c1NC(=O)CSc1ncnc2nc[nH]c12 +513106,Cc1cccc(C)c1NC(=O)CSc1ncnc2nc[nH]c12,312.09246,[M-H]-,60.0,test,Cc1cccc(C)c1NC(=O)CSc1ncnc2nc[nH]c12 +513107,Cc1cccc(C)c1NC(=O)CSc1ncnc2nc[nH]c12,312.09246,[M-H]-,30.0,test,Cc1cccc(C)c1NC(=O)CSc1ncnc2nc[nH]c12 +513108,Cc1cccc(C)c1NC(=O)CSc1ncnc2nc[nH]c12,312.09246,[M-H]-,20.0,test,Cc1cccc(C)c1NC(=O)CSc1ncnc2nc[nH]c12 +513109,Cc1cccc(C)c1NC(=O)CSc1ncnc2nc[nH]c12,312.09246,[M-H]-,60.0,test,Cc1cccc(C)c1NC(=O)CSc1ncnc2nc[nH]c12 +513110,Cc1cccc(C)c1NC(=O)CSc1ncnc2nc[nH]c12,312.09246,[M-H]-,30.0,test,Cc1cccc(C)c1NC(=O)CSc1ncnc2nc[nH]c12 +513111,Cc1cccc(C)c1NC(=O)CSc1ncnc2nc[nH]c12,312.09246,[M-H]-,20.0,test,Cc1cccc(C)c1NC(=O)CSc1ncnc2nc[nH]c12 +513112,O=C(Cc1ccsc1)NCCn1ccc(-c2cnccn2)n1,312.09246,[M-H]-,20.0,test,O=C(Cc1ccsc1)NCCn1ccc(-c2cnccn2)n1 +513113,O=C(Cc1ccsc1)NCCn1ccc(-c2cnccn2)n1,312.09246,[M-H]-,20.0,test,O=C(Cc1ccsc1)NCCn1ccc(-c2cnccn2)n1 +513114,O=C(Cc1ccsc1)NCCn1ccc(-c2cnccn2)n1,312.09246,[M-H]-,60.0,test,O=C(Cc1ccsc1)NCCn1ccc(-c2cnccn2)n1 +513115,O=C(Cc1ccsc1)NCCn1ccc(-c2cnccn2)n1,312.09246,[M-H]-,30.0,test,O=C(Cc1ccsc1)NCCn1ccc(-c2cnccn2)n1 +513116,O=C(Cc1ccsc1)NCCn1ccc(-c2cnccn2)n1,312.09246,[M-H]-,20.0,test,O=C(Cc1ccsc1)NCCn1ccc(-c2cnccn2)n1 +513117,O=C(Cc1ccsc1)NCCn1ccc(-c2cnccn2)n1,358.09793,[M+FA]-,20.0,test,O=C(Cc1ccsc1)NCCn1ccc(-c2cnccn2)n1 +513118,O=C(Cc1ccsc1)NCCn1ccc(-c2cnccn2)n1,358.09793,[M+FA]-,20.0,test,O=C(Cc1ccsc1)NCCn1ccc(-c2cnccn2)n1 +513119,O=C(Cc1ccsc1)NCCn1ccc(-c2cnccn2)n1,358.09793,[M+FA]-,60.0,test,O=C(Cc1ccsc1)NCCn1ccc(-c2cnccn2)n1 +513120,O=C(Cc1ccsc1)NCCn1ccc(-c2cnccn2)n1,358.09793,[M+FA]-,15.0,test,O=C(Cc1ccsc1)NCCn1ccc(-c2cnccn2)n1 +513121,O=C(Cc1ccsc1)NCCn1ccc(-c2cnccn2)n1,358.09793,[M+FA]-,20.0,test,O=C(Cc1ccsc1)NCCn1ccc(-c2cnccn2)n1 +513122,O=C(Cc1ccsc1)NCCn1ccc(-c2cnccn2)n1,358.09793,[M+FA]-,20.0,test,O=C(Cc1ccsc1)NCCn1ccc(-c2cnccn2)n1 +513123,O=C(Cc1ccsc1)NCCn1ccc(-c2cnccn2)n1,358.09793,[M+FA]-,60.0,test,O=C(Cc1ccsc1)NCCn1ccc(-c2cnccn2)n1 +513124,O=C(Cc1ccsc1)NCCn1ccc(-c2cnccn2)n1,358.09793,[M+FA]-,15.0,test,O=C(Cc1ccsc1)NCCn1ccc(-c2cnccn2)n1 +513125,Cc1cc(CNC(=O)c2cc(-c3cccs3)nn2C)ncn1,312.09246,[M-H]-,20.0,test,Cc1cc(CNC(=O)c2cc(-c3cccs3)nn2C)ncn1 +513126,Cc1cc(CNC(=O)c2cc(-c3cccs3)nn2C)ncn1,312.09246,[M-H]-,20.0,test,Cc1cc(CNC(=O)c2cc(-c3cccs3)nn2C)ncn1 +513127,Cc1cc(CNC(=O)c2cc(-c3cccs3)nn2C)ncn1,312.09246,[M-H]-,60.0,test,Cc1cc(CNC(=O)c2cc(-c3cccs3)nn2C)ncn1 +513128,Cc1cc(CNC(=O)c2cc(-c3cccs3)nn2C)ncn1,312.09246,[M-H]-,30.0,test,Cc1cc(CNC(=O)c2cc(-c3cccs3)nn2C)ncn1 +513129,Cc1cc(CNC(=O)c2cc(-c3cccs3)nn2C)ncn1,312.09246,[M-H]-,20.0,test,Cc1cc(CNC(=O)c2cc(-c3cccs3)nn2C)ncn1 +513130,Cc1cc(CNC(=O)c2cc(-c3cccs3)nn2C)ncn1,312.09246,[M-H]-,20.0,test,Cc1cc(CNC(=O)c2cc(-c3cccs3)nn2C)ncn1 +513131,Cc1cc(CNC(=O)c2cc(-c3cccs3)nn2C)ncn1,312.09246,[M-H]-,30.0,test,Cc1cc(CNC(=O)c2cc(-c3cccs3)nn2C)ncn1 +513132,Cc1cc(CNC(=O)c2cc(-c3cccs3)nn2C)ncn1,312.09246,[M-H]-,60.0,test,Cc1cc(CNC(=O)c2cc(-c3cccs3)nn2C)ncn1 +513133,Cc1cc(CNC(=O)c2cc(-c3cccs3)nn2C)ncn1,348.06913,[M+Cl]-,20.0,test,Cc1cc(CNC(=O)c2cc(-c3cccs3)nn2C)ncn1 +513134,Cc1cc(CNC(=O)c2cc(-c3cccs3)nn2C)ncn1,358.09793,[M+FA]-,20.0,test,Cc1cc(CNC(=O)c2cc(-c3cccs3)nn2C)ncn1 +513135,Cc1cc(CNC(=O)c2cc(-c3cccs3)nn2C)ncn1,358.09793,[M+FA]-,20.0,test,Cc1cc(CNC(=O)c2cc(-c3cccs3)nn2C)ncn1 +513136,Cc1cc(CNC(=O)c2cc(-c3cccs3)nn2C)ncn1,358.09793,[M+FA]-,60.0,test,Cc1cc(CNC(=O)c2cc(-c3cccs3)nn2C)ncn1 +513137,Cc1cc(CNC(=O)c2cc(-c3cccs3)nn2C)ncn1,358.09793,[M+FA]-,15.0,test,Cc1cc(CNC(=O)c2cc(-c3cccs3)nn2C)ncn1 +513138,Cc1cc(CNC(=O)c2cc(-c3cccs3)nn2C)ncn1,358.09793,[M+FA]-,20.0,test,Cc1cc(CNC(=O)c2cc(-c3cccs3)nn2C)ncn1 +513139,C/C(=N\NC(=O)CCn1nnc2ccccc21)c1cccs1,312.09246,[M-H]-,20.0,test,C/C(=N\NC(=O)CCn1nnc2ccccc21)c1cccs1 +513140,C/C(=N\NC(=O)CCn1nnc2ccccc21)c1cccs1,312.09246,[M-H]-,20.0,test,C/C(=N\NC(=O)CCn1nnc2ccccc21)c1cccs1 +513141,C/C(=N\NC(=O)CCn1nnc2ccccc21)c1cccs1,312.09246,[M-H]-,60.0,test,C/C(=N\NC(=O)CCn1nnc2ccccc21)c1cccs1 +513142,C/C(=N\NC(=O)CCn1nnc2ccccc21)c1cccs1,312.09246,[M-H]-,30.0,test,C/C(=N\NC(=O)CCn1nnc2ccccc21)c1cccs1 +513143,C/C(=N\NC(=O)CCn1nnc2ccccc21)c1cccs1,312.09246,[M-H]-,20.0,test,C/C(=N\NC(=O)CCn1nnc2ccccc21)c1cccs1 +513144,C/C(=N\NC(=O)CCn1nnc2ccccc21)c1cccs1,314.10701,[M+H]+,20.0,test,C/C(=N\NC(=O)CCn1nnc2ccccc21)c1cccs1 +513145,C/C(=N\NC(=O)CCn1nnc2ccccc21)c1cccs1,314.10701,[M+H]+,20.0,test,C/C(=N\NC(=O)CCn1nnc2ccccc21)c1cccs1 +513146,C/C(=N\NC(=O)CCn1nnc2ccccc21)c1cccs1,314.10701,[M+H]+,60.0,test,C/C(=N\NC(=O)CCn1nnc2ccccc21)c1cccs1 +513147,C/C(=N\NC(=O)CCn1nnc2ccccc21)c1cccs1,314.10701,[M+H]+,15.0,test,C/C(=N\NC(=O)CCn1nnc2ccccc21)c1cccs1 +513148,C/C(=N\NC(=O)CCn1nnc2ccccc21)c1cccs1,314.10701,[M+H]+,20.0,test,C/C(=N\NC(=O)CCn1nnc2ccccc21)c1cccs1 +513149,O=C(Cc1ccsc1)NCCn1ccc(-c2cnccn2)n1,314.10701,[M+H]+,20.0,test,O=C(Cc1ccsc1)NCCn1ccc(-c2cnccn2)n1 +513150,O=C(Cc1ccsc1)NCCn1ccc(-c2cnccn2)n1,314.10701,[M+H]+,20.0,test,O=C(Cc1ccsc1)NCCn1ccc(-c2cnccn2)n1 +513151,O=C(Cc1ccsc1)NCCn1ccc(-c2cnccn2)n1,314.10701,[M+H]+,60.0,test,O=C(Cc1ccsc1)NCCn1ccc(-c2cnccn2)n1 +513152,O=C(Cc1ccsc1)NCCn1ccc(-c2cnccn2)n1,314.10701,[M+H]+,30.0,test,O=C(Cc1ccsc1)NCCn1ccc(-c2cnccn2)n1 +513153,O=C(Cc1ccsc1)NCCn1ccc(-c2cnccn2)n1,314.10701,[M+H]+,20.0,test,O=C(Cc1ccsc1)NCCn1ccc(-c2cnccn2)n1 +513154,O=C(Cc1ccsc1)NCCn1ccc(-c2cnccn2)n1,314.10701,[M+H]+,30.0,test,O=C(Cc1ccsc1)NCCn1ccc(-c2cnccn2)n1 +513155,O=C(Cc1ccsc1)NCCn1ccc(-c2cnccn2)n1,314.10701,[M+H]+,20.0,test,O=C(Cc1ccsc1)NCCn1ccc(-c2cnccn2)n1 +513156,O=C(Cc1ccsc1)NCCn1ccc(-c2cnccn2)n1,314.10701,[M+H]+,60.0,test,O=C(Cc1ccsc1)NCCn1ccc(-c2cnccn2)n1 +513157,O=C(Cc1ccsc1)NCCn1ccc(-c2cnccn2)n1,336.08895,[M+Na]+,20.0,test,O=C(Cc1ccsc1)NCCn1ccc(-c2cnccn2)n1 +513158,O=C(Cc1ccsc1)NCCn1ccc(-c2cnccn2)n1,336.08895,[M+Na]+,20.0,test,O=C(Cc1ccsc1)NCCn1ccc(-c2cnccn2)n1 +513159,O=C(Cc1ccsc1)NCCn1ccc(-c2cnccn2)n1,336.08895,[M+Na]+,60.0,test,O=C(Cc1ccsc1)NCCn1ccc(-c2cnccn2)n1 +513160,O=C(Cc1ccsc1)NCCn1ccc(-c2cnccn2)n1,336.08895,[M+Na]+,30.0,test,O=C(Cc1ccsc1)NCCn1ccc(-c2cnccn2)n1 +513161,O=C(Cc1ccsc1)NCCn1ccc(-c2cnccn2)n1,336.08895,[M+Na]+,20.0,test,O=C(Cc1ccsc1)NCCn1ccc(-c2cnccn2)n1 +513162,O=C(c1cccs1)N1CCN(c2nnc3ccccn23)CC1,314.10701,[M+H]+,20.0,test,O=C(c1cccs1)N1CCN(c2nnc3ccccn23)CC1 +513163,O=C(c1cccs1)N1CCN(c2nnc3ccccn23)CC1,314.10701,[M+H]+,20.0,test,O=C(c1cccs1)N1CCN(c2nnc3ccccn23)CC1 +513164,O=C(c1cccs1)N1CCN(c2nnc3ccccn23)CC1,314.10701,[M+H]+,45.0,test,O=C(c1cccs1)N1CCN(c2nnc3ccccn23)CC1 +513165,O=C(c1cccs1)N1CCN(c2nnc3ccccn23)CC1,314.10701,[M+H]+,60.0,test,O=C(c1cccs1)N1CCN(c2nnc3ccccn23)CC1 +513166,O=C(c1cccs1)N1CCN(c2nnc3ccccn23)CC1,314.10701,[M+H]+,20.0,test,O=C(c1cccs1)N1CCN(c2nnc3ccccn23)CC1 +513167,O=C(c1cccs1)N1CCN(c2nnc3ccccn23)CC1,314.10701,[M+H]+,45.0,test,O=C(c1cccs1)N1CCN(c2nnc3ccccn23)CC1 +513168,O=C(c1cccs1)N1CCN(c2nnc3ccccn23)CC1,314.10701,[M+H]+,60.0,test,O=C(c1cccs1)N1CCN(c2nnc3ccccn23)CC1 +513169,O=C(c1cccs1)N1CCN(c2nnc3ccccn23)CC1,314.10701,[M+H]+,20.0,test,O=C(c1cccs1)N1CCN(c2nnc3ccccn23)CC1 +513170,Cc1cc(C)n(-c2ccc(C(=O)NCc3cccs3)nn2)n1,314.10701,[M+H]+,20.0,test,Cc1cc(C)n(-c2ccc(C(=O)NCc3cccs3)nn2)n1 +513171,Cc1cc(C)n(-c2ccc(C(=O)NCc3cccs3)nn2)n1,314.10701,[M+H]+,20.0,test,Cc1cc(C)n(-c2ccc(C(=O)NCc3cccs3)nn2)n1 +513172,Cc1cc(C)n(-c2ccc(C(=O)NCc3cccs3)nn2)n1,314.10701,[M+H]+,45.0,test,Cc1cc(C)n(-c2ccc(C(=O)NCc3cccs3)nn2)n1 +513173,Cc1cc(C)n(-c2ccc(C(=O)NCc3cccs3)nn2)n1,314.10701,[M+H]+,60.0,test,Cc1cc(C)n(-c2ccc(C(=O)NCc3cccs3)nn2)n1 +513174,Cc1cc(C)n(-c2ccc(C(=O)NCc3cccs3)nn2)n1,314.10701,[M+H]+,20.0,test,Cc1cc(C)n(-c2ccc(C(=O)NCc3cccs3)nn2)n1 +513175,Cc1cc(C)n(-c2ccc(C(=O)NCc3cccs3)nn2)n1,314.10701,[M+H]+,45.0,test,Cc1cc(C)n(-c2ccc(C(=O)NCc3cccs3)nn2)n1 +513176,Cc1cc(C)n(-c2ccc(C(=O)NCc3cccs3)nn2)n1,314.10701,[M+H]+,60.0,test,Cc1cc(C)n(-c2ccc(C(=O)NCc3cccs3)nn2)n1 +513177,Cc1cc(C)n(-c2ccc(C(=O)NCc3cccs3)nn2)n1,314.10701,[M+H]+,20.0,test,Cc1cc(C)n(-c2ccc(C(=O)NCc3cccs3)nn2)n1 +513178,Cc1cc(CNC(=O)c2cc(-c3cccs3)nn2C)ncn1,314.10701,[M+H]+,20.0,test,Cc1cc(CNC(=O)c2cc(-c3cccs3)nn2C)ncn1 +513179,Cc1cc(CNC(=O)c2cc(-c3cccs3)nn2C)ncn1,314.10701,[M+H]+,20.0,test,Cc1cc(CNC(=O)c2cc(-c3cccs3)nn2C)ncn1 +513180,Cc1cc(CNC(=O)c2cc(-c3cccs3)nn2C)ncn1,314.10701,[M+H]+,60.0,test,Cc1cc(CNC(=O)c2cc(-c3cccs3)nn2C)ncn1 +513181,Cc1cc(CNC(=O)c2cc(-c3cccs3)nn2C)ncn1,314.10701,[M+H]+,30.0,test,Cc1cc(CNC(=O)c2cc(-c3cccs3)nn2C)ncn1 +513182,Cc1cc(CNC(=O)c2cc(-c3cccs3)nn2C)ncn1,314.10701,[M+H]+,20.0,test,Cc1cc(CNC(=O)c2cc(-c3cccs3)nn2C)ncn1 +513183,Cc1cc(CNC(=O)c2cc(-c3cccs3)nn2C)ncn1,314.10701,[M+H]+,60.0,test,Cc1cc(CNC(=O)c2cc(-c3cccs3)nn2C)ncn1 +513184,Cc1cc(CNC(=O)c2cc(-c3cccs3)nn2C)ncn1,314.10701,[M+H]+,30.0,test,Cc1cc(CNC(=O)c2cc(-c3cccs3)nn2C)ncn1 +513185,Cc1cc(CNC(=O)c2cc(-c3cccs3)nn2C)ncn1,314.10701,[M+H]+,20.0,test,Cc1cc(CNC(=O)c2cc(-c3cccs3)nn2C)ncn1 +513186,CCn1nc(C(=O)Nc2nc(-c3cccnc3)cs2)cc1C,314.10701,[M+H]+,20.0,test,CCn1nc(C(=O)Nc2nc(-c3cccnc3)cs2)cc1C +513187,CCn1nc(C(=O)Nc2nc(-c3cccnc3)cs2)cc1C,314.10701,[M+H]+,20.0,test,CCn1nc(C(=O)Nc2nc(-c3cccnc3)cs2)cc1C +513188,CCn1nc(C(=O)Nc2nc(-c3cccnc3)cs2)cc1C,314.10701,[M+H]+,45.0,test,CCn1nc(C(=O)Nc2nc(-c3cccnc3)cs2)cc1C +513189,CCn1nc(C(=O)Nc2nc(-c3cccnc3)cs2)cc1C,314.10701,[M+H]+,60.0,test,CCn1nc(C(=O)Nc2nc(-c3cccnc3)cs2)cc1C +513190,CCn1nc(C(=O)Nc2nc(-c3cccnc3)cs2)cc1C,314.10701,[M+H]+,20.0,test,CCn1nc(C(=O)Nc2nc(-c3cccnc3)cs2)cc1C +513191,Cc1cccc(C)c1NC(=O)CSc1ncnc2nc[nH]c12,314.10701,[M+H]+,20.0,test,Cc1cccc(C)c1NC(=O)CSc1ncnc2nc[nH]c12 +513192,Cc1cccc(C)c1NC(=O)CSc1ncnc2nc[nH]c12,314.10701,[M+H]+,20.0,test,Cc1cccc(C)c1NC(=O)CSc1ncnc2nc[nH]c12 +513193,Cc1cccc(C)c1NC(=O)CSc1ncnc2nc[nH]c12,314.10701,[M+H]+,60.0,test,Cc1cccc(C)c1NC(=O)CSc1ncnc2nc[nH]c12 +513194,Cc1cccc(C)c1NC(=O)CSc1ncnc2nc[nH]c12,314.10701,[M+H]+,30.0,test,Cc1cccc(C)c1NC(=O)CSc1ncnc2nc[nH]c12 +513195,Cc1cccc(C)c1NC(=O)CSc1ncnc2nc[nH]c12,314.10701,[M+H]+,20.0,test,Cc1cccc(C)c1NC(=O)CSc1ncnc2nc[nH]c12 +513196,Cc1nc2cc(C)nn2c(NCc2cn(-c3cccs3)nn2)c1,324.10369,[M-H]-,30.0,test,Cc1cc(NCc2cn(-c3cccs3)nn2)n2nc(C)cc2n1 +513197,Cc1nc2cc(C)nn2c(NCc2cn(-c3cccs3)nn2)c1,326.11824,[M+H]+,20.0,test,Cc1cc(NCc2cn(-c3cccs3)nn2)n2nc(C)cc2n1 +513198,Cc1nc2cc(C)nn2c(NCc2cn(-c3cccs3)nn2)c1,326.11824,[M+H]+,20.0,test,Cc1cc(NCc2cn(-c3cccs3)nn2)n2nc(C)cc2n1 +513199,Cc1nc2cc(C)nn2c(NCc2cn(-c3cccs3)nn2)c1,326.11824,[M+H]+,60.0,test,Cc1cc(NCc2cn(-c3cccs3)nn2)n2nc(C)cc2n1 +513200,Cc1nc2cc(C)nn2c(NCc2cn(-c3cccs3)nn2)c1,326.11824,[M+H]+,15.0,test,Cc1cc(NCc2cn(-c3cccs3)nn2)n2nc(C)cc2n1 +513201,Cc1nc2cc(C)nn2c(NCc2cn(-c3cccs3)nn2)c1,326.11824,[M+H]+,20.0,test,Cc1cc(NCc2cn(-c3cccs3)nn2)n2nc(C)cc2n1 +513202,CC(C)Cc1cc(-c2nnc3sc(-c4ccncc4)nn23)n[nH]1,324.10369,[M-H]-,20.0,test,CC(C)Cc1cc(-c2nnc3sc(-c4ccncc4)nn23)n[nH]1 +513203,CC(C)Cc1cc(-c2nnc3sc(-c4ccncc4)nn23)n[nH]1,324.10369,[M-H]-,20.0,test,CC(C)Cc1cc(-c2nnc3sc(-c4ccncc4)nn23)n[nH]1 +513204,CC(C)Cc1cc(-c2nnc3sc(-c4ccncc4)nn23)n[nH]1,324.10369,[M-H]-,45.0,test,CC(C)Cc1cc(-c2nnc3sc(-c4ccncc4)nn23)n[nH]1 +513205,CC(C)Cc1cc(-c2nnc3sc(-c4ccncc4)nn23)n[nH]1,324.10369,[M-H]-,60.0,test,CC(C)Cc1cc(-c2nnc3sc(-c4ccncc4)nn23)n[nH]1 +513206,CC(C)Cc1cc(-c2nnc3sc(-c4ccncc4)nn23)n[nH]1,324.10369,[M-H]-,20.0,test,CC(C)Cc1cc(-c2nnc3sc(-c4ccncc4)nn23)n[nH]1 +513207,Cc1cc(NCc2cn(-c3cccs3)nn2)n2nc(C)cc2n1,326.11824,[M+H]+,20.0,test,Cc1cc(NCc2cn(-c3cccs3)nn2)n2nc(C)cc2n1 +513208,Cc1cc(NCc2cn(-c3cccs3)nn2)n2nc(C)cc2n1,326.11824,[M+H]+,20.0,test,Cc1cc(NCc2cn(-c3cccs3)nn2)n2nc(C)cc2n1 +513209,Cc1cc(NCc2cn(-c3cccs3)nn2)n2nc(C)cc2n1,326.11824,[M+H]+,60.0,test,Cc1cc(NCc2cn(-c3cccs3)nn2)n2nc(C)cc2n1 +513210,Cc1cc(NCc2cn(-c3cccs3)nn2)n2nc(C)cc2n1,326.11824,[M+H]+,30.0,test,Cc1cc(NCc2cn(-c3cccs3)nn2)n2nc(C)cc2n1 +513211,Cc1cc(NCc2cn(-c3cccs3)nn2)n2nc(C)cc2n1,326.11824,[M+H]+,20.0,test,Cc1cc(NCc2cn(-c3cccs3)nn2)n2nc(C)cc2n1 +513212,Cc1cc(NCc2cn(-c3cccs3)nn2)n2nc(C)cc2n1,326.11824,[M+H]+,20.0,test,Cc1cc(NCc2cn(-c3cccs3)nn2)n2nc(C)cc2n1 +513213,Cc1cc(NCc2cn(-c3cccs3)nn2)n2nc(C)cc2n1,326.11824,[M+H]+,30.0,test,Cc1cc(NCc2cn(-c3cccs3)nn2)n2nc(C)cc2n1 +513214,Cc1cc(NCc2cn(-c3cccs3)nn2)n2nc(C)cc2n1,326.11824,[M+H]+,60.0,test,Cc1cc(NCc2cn(-c3cccs3)nn2)n2nc(C)cc2n1 +513215,CC(C)Cc1cc(-c2nnc3sc(-c4ccncc4)nn23)n[nH]1,326.11824,[M+H]+,20.0,test,CC(C)Cc1cc(-c2nnc3sc(-c4ccncc4)nn23)n[nH]1 +513216,CC(C)Cc1cc(-c2nnc3sc(-c4ccncc4)nn23)n[nH]1,326.11824,[M+H]+,20.0,test,CC(C)Cc1cc(-c2nnc3sc(-c4ccncc4)nn23)n[nH]1 +513217,CC(C)Cc1cc(-c2nnc3sc(-c4ccncc4)nn23)n[nH]1,326.11824,[M+H]+,60.0,test,CC(C)Cc1cc(-c2nnc3sc(-c4ccncc4)nn23)n[nH]1 +513218,CC(C)Cc1cc(-c2nnc3sc(-c4ccncc4)nn23)n[nH]1,326.11824,[M+H]+,15.0,test,CC(C)Cc1cc(-c2nnc3sc(-c4ccncc4)nn23)n[nH]1 +513219,CC(C)Cc1cc(-c2nnc3sc(-c4ccncc4)nn23)n[nH]1,326.11824,[M+H]+,20.0,test,CC(C)Cc1cc(-c2nnc3sc(-c4ccncc4)nn23)n[nH]1 +513220,CC(C)Cc1cc(-c2nnc3sc(-c4ccncc4)nn23)n[nH]1,326.11824,[M+H]+,60.0,test,CC(C)Cc1cc(-c2nnc3sc(-c4ccncc4)nn23)n[nH]1 +513221,CC(C)Cc1cc(-c2nnc3sc(-c4ccncc4)nn23)n[nH]1,326.11824,[M+H]+,20.0,test,CC(C)Cc1cc(-c2nnc3sc(-c4ccncc4)nn23)n[nH]1 +513222,CN1CCC(NC(=O)Nc2cn(-c3ccccc3Br)nc2)C1=O,376.04146,[M-H]-,30.0,test,CN1CCC(NC(=O)Nc2cnn(-c3ccccc3Br)c2)C1=O +513223,CN1CCC(NC(=O)Nc2cn(-c3ccccc3Br)nc2)C1=O,376.04146,[M-H]-,30.0,test,CN1CCC(NC(=O)Nc2cnn(-c3ccccc3Br)c2)C1=O +513224,CN1CCC(NC(=O)Nc2cn(-c3ccccc3Br)nc2)C1=O,376.04146,[M-H]-,20.0,test,CN1CCC(NC(=O)Nc2cnn(-c3ccccc3Br)c2)C1=O +513225,CN1CCC(NC(=O)Nc2cn(-c3ccccc3Br)nc2)C1=O,376.04146,[M-H]-,60.0,test,CN1CCC(NC(=O)Nc2cnn(-c3ccccc3Br)c2)C1=O +513226,CN1CCC(NC(=O)Nc2cn(-c3ccccc3Br)nc2)C1=O,376.04146,[M-H]-,30.0,test,CN1CCC(NC(=O)Nc2cnn(-c3ccccc3Br)c2)C1=O +513227,CN1CCC(NC(=O)Nc2cn(-c3ccccc3Br)nc2)C1=O,422.04694,[M+FA]-,20.0,test,CN1CCC(NC(=O)Nc2cnn(-c3ccccc3Br)c2)C1=O +513228,CN1CCC(NC(=O)Nc2cn(-c3ccccc3Br)nc2)C1=O,422.04694,[M+FA]-,20.0,test,CN1CCC(NC(=O)Nc2cnn(-c3ccccc3Br)c2)C1=O +513229,CN1CCC(NC(=O)Nc2cn(-c3ccccc3Br)nc2)C1=O,422.04694,[M+FA]-,60.0,test,CN1CCC(NC(=O)Nc2cnn(-c3ccccc3Br)c2)C1=O +513230,CN1CCC(NC(=O)Nc2cn(-c3ccccc3Br)nc2)C1=O,422.04694,[M+FA]-,15.0,test,CN1CCC(NC(=O)Nc2cnn(-c3ccccc3Br)c2)C1=O +513231,CN1CCC(NC(=O)Nc2cn(-c3ccccc3Br)nc2)C1=O,422.04694,[M+FA]-,20.0,test,CN1CCC(NC(=O)Nc2cnn(-c3ccccc3Br)c2)C1=O +513232,CN1CCC(NC(=O)Nc2cn(-c3ccccc3Br)nc2)C1=O,378.05601,[M+H]+,20.0,test,CN1CCC(NC(=O)Nc2cnn(-c3ccccc3Br)c2)C1=O +513233,CN1CCC(NC(=O)Nc2cn(-c3ccccc3Br)nc2)C1=O,378.05601,[M+H]+,20.0,test,CN1CCC(NC(=O)Nc2cnn(-c3ccccc3Br)c2)C1=O +513234,CN1CCC(NC(=O)Nc2cn(-c3ccccc3Br)nc2)C1=O,378.05601,[M+H]+,60.0,test,CN1CCC(NC(=O)Nc2cnn(-c3ccccc3Br)c2)C1=O +513235,CN1CCC(NC(=O)Nc2cn(-c3ccccc3Br)nc2)C1=O,378.05601,[M+H]+,15.0,test,CN1CCC(NC(=O)Nc2cnn(-c3ccccc3Br)c2)C1=O +513236,CN1CCC(NC(=O)Nc2cn(-c3ccccc3Br)nc2)C1=O,378.05601,[M+H]+,20.0,test,CN1CCC(NC(=O)Nc2cnn(-c3ccccc3Br)c2)C1=O +513237,Clc1cccc(CNCCCOc2ccccn2)c1Cl,355.06217,[M+FA]-,20.0,test,Clc1cccc(CNCCCOc2ccccn2)c1Cl +513238,Clc1cccc(CNCCCOc2ccccn2)c1Cl,355.06217,[M+FA]-,20.0,test,Clc1cccc(CNCCCOc2ccccn2)c1Cl +513239,Clc1cccc(CNCCCOc2ccccn2)c1Cl,355.06217,[M+FA]-,60.0,test,Clc1cccc(CNCCCOc2ccccn2)c1Cl +513240,Clc1cccc(CNCCCOc2ccccn2)c1Cl,355.06217,[M+FA]-,30.0,test,Clc1cccc(CNCCCOc2ccccn2)c1Cl +513241,Clc1cccc(CNCCCOc2ccccn2)c1Cl,355.06217,[M+FA]-,20.0,test,Clc1cccc(CNCCCOc2ccccn2)c1Cl +513242,Clc1cccc(CNCCCOc2ccccn2)c1Cl,355.06217,[M+FA]-,60.0,test,Clc1cccc(CNCCCOc2ccccn2)c1Cl +513243,Clc1cccc(CNCCCOc2ccccn2)c1Cl,355.06217,[M+FA]-,30.0,test,Clc1cccc(CNCCCOc2ccccn2)c1Cl +513244,Clc1cccc(CNCCCOc2ccccn2)c1Cl,355.06217,[M+FA]-,20.0,test,Clc1cccc(CNCCCOc2ccccn2)c1Cl +513245,Clc1cccc(CNCCCOc2ccccn2)c1Cl,311.07124,[M+H]+,20.0,test,Clc1cccc(CNCCCOc2ccccn2)c1Cl +513246,Clc1cccc(CNCCCOc2ccccn2)c1Cl,311.07124,[M+H]+,20.0,test,Clc1cccc(CNCCCOc2ccccn2)c1Cl +513247,Clc1cccc(CNCCCOc2ccccn2)c1Cl,311.07124,[M+H]+,60.0,test,Clc1cccc(CNCCCOc2ccccn2)c1Cl +513248,Clc1cccc(CNCCCOc2ccccn2)c1Cl,311.07124,[M+H]+,30.0,test,Clc1cccc(CNCCCOc2ccccn2)c1Cl +513249,Clc1cccc(CNCCCOc2ccccn2)c1Cl,311.07124,[M+H]+,20.0,test,Clc1cccc(CNCCCOc2ccccn2)c1Cl +513250,CC(CNCc1ccc(Cl)c(Cl)c1)Oc1ccccn1,311.07124,[M+H]+,20.0,test,CC(CNCc1ccc(Cl)c(Cl)c1)Oc1ccccn1 +513251,CC(CNCc1ccc(Cl)c(Cl)c1)Oc1ccccn1,311.07124,[M+H]+,20.0,test,CC(CNCc1ccc(Cl)c(Cl)c1)Oc1ccccn1 +513252,CC(CNCc1ccc(Cl)c(Cl)c1)Oc1ccccn1,311.07124,[M+H]+,60.0,test,CC(CNCc1ccc(Cl)c(Cl)c1)Oc1ccccn1 +513253,CC(CNCc1ccc(Cl)c(Cl)c1)Oc1ccccn1,311.07124,[M+H]+,15.0,test,CC(CNCc1ccc(Cl)c(Cl)c1)Oc1ccccn1 +513254,CC(CNCc1ccc(Cl)c(Cl)c1)Oc1ccccn1,311.07124,[M+H]+,20.0,test,CC(CNCc1ccc(Cl)c(Cl)c1)Oc1ccccn1 +513255,CC(CNCc1ccc(Cl)c(Cl)c1)Oc1ccccn1,311.07124,[M+H]+,60.0,test,CC(CNCc1ccc(Cl)c(Cl)c1)Oc1ccccn1 +513256,CC(CNCc1ccc(Cl)c(Cl)c1)Oc1ccccn1,311.07124,[M+H]+,20.0,test,CC(CNCc1ccc(Cl)c(Cl)c1)Oc1ccccn1 +513257,CC(CNCc1ccc(Cl)c(Cl)c1)Oc1ccccn1,311.07124,[M+H]+,15.0,test,CC(CNCc1ccc(Cl)c(Cl)c1)Oc1ccccn1 +513258,Clc1cccc(CNCCCOc2ccccn2)c1Cl,311.07124,[M+H]+,20.0,test,Clc1cccc(CNCCCOc2ccccn2)c1Cl +513259,Clc1cccc(CNCCCOc2ccccn2)c1Cl,311.07124,[M+H]+,20.0,test,Clc1cccc(CNCCCOc2ccccn2)c1Cl +513260,Clc1cccc(CNCCCOc2ccccn2)c1Cl,311.07124,[M+H]+,60.0,test,Clc1cccc(CNCCCOc2ccccn2)c1Cl +513261,Clc1cccc(CNCCCOc2ccccn2)c1Cl,311.07124,[M+H]+,15.0,test,Clc1cccc(CNCCCOc2ccccn2)c1Cl +513262,Clc1cccc(CNCCCOc2ccccn2)c1Cl,311.07124,[M+H]+,20.0,test,Clc1cccc(CNCCCOc2ccccn2)c1Cl +513263,Clc1cccc(CNCCCOc2ccccn2)c1Cl,311.07124,[M+H]+,60.0,test,Clc1cccc(CNCCCOc2ccccn2)c1Cl +513264,Clc1cccc(CNCCCOc2ccccn2)c1Cl,311.07124,[M+H]+,15.0,test,Clc1cccc(CNCCCOc2ccccn2)c1Cl +513265,Clc1cccc(CNCCCOc2ccccn2)c1Cl,311.07124,[M+H]+,20.0,test,Clc1cccc(CNCCCOc2ccccn2)c1Cl +513266,CCOc1c(Cl)cc(Cl)cc1CNCc1cccnc1,311.07124,[M+H]+,20.0,test,CCOc1c(Cl)cc(Cl)cc1CNCc1cccnc1 +513267,CCOc1c(Cl)cc(Cl)cc1CNCc1cccnc1,311.07124,[M+H]+,20.0,test,CCOc1c(Cl)cc(Cl)cc1CNCc1cccnc1 +513268,CCOc1c(Cl)cc(Cl)cc1CNCc1cccnc1,311.07124,[M+H]+,30.0,test,CCOc1c(Cl)cc(Cl)cc1CNCc1cccnc1 +513269,CCOc1c(Cl)cc(Cl)cc1CNCc1cccnc1,311.07124,[M+H]+,60.0,test,CCOc1c(Cl)cc(Cl)cc1CNCc1cccnc1 +513270,CCOc1c(Cl)cc(Cl)cc1CNCc1cccnc1,311.07124,[M+H]+,15.0,test,CCOc1c(Cl)cc(Cl)cc1CNCc1cccnc1 +513271,CCOc1c(Cl)cc(Cl)cc1CNCc1cccnc1,311.07124,[M+H]+,20.0,test,CCOc1c(Cl)cc(Cl)cc1CNCc1cccnc1 +513272,CCOc1c(Cl)cc(Cl)cc1CNCc1cccnc1,311.07124,[M+H]+,60.0,test,CCOc1c(Cl)cc(Cl)cc1CNCc1cccnc1 +513273,CCOc1c(Cl)cc(Cl)cc1CNCc1cccnc1,311.07124,[M+H]+,20.0,test,CCOc1c(Cl)cc(Cl)cc1CNCc1cccnc1 +513274,CC(CNCc1cccc(Cl)c1Cl)Oc1ccccn1,311.07124,[M+H]+,20.0,test,CC(CNCc1cccc(Cl)c1Cl)Oc1ccccn1 +513275,CC(CNCc1cccc(Cl)c1Cl)Oc1ccccn1,311.07124,[M+H]+,20.0,test,CC(CNCc1cccc(Cl)c1Cl)Oc1ccccn1 +513276,CC(CNCc1cccc(Cl)c1Cl)Oc1ccccn1,311.07124,[M+H]+,60.0,test,CC(CNCc1cccc(Cl)c1Cl)Oc1ccccn1 +513277,CC(CNCc1cccc(Cl)c1Cl)Oc1ccccn1,311.07124,[M+H]+,15.0,test,CC(CNCc1cccc(Cl)c1Cl)Oc1ccccn1 +513278,CC(CNCc1cccc(Cl)c1Cl)Oc1ccccn1,311.07124,[M+H]+,20.0,test,CC(CNCc1cccc(Cl)c1Cl)Oc1ccccn1 +513279,CC(CNCc1cccc(Cl)c1Cl)Oc1ccccn1,311.07124,[M+H]+,15.0,test,CC(CNCc1cccc(Cl)c1Cl)Oc1ccccn1 +513280,CC(CNCc1cccc(Cl)c1Cl)Oc1ccccn1,311.07124,[M+H]+,60.0,test,CC(CNCc1cccc(Cl)c1Cl)Oc1ccccn1 +513281,CC(CNCc1cccc(Cl)c1Cl)Oc1ccccn1,311.07124,[M+H]+,20.0,test,CC(CNCc1cccc(Cl)c1Cl)Oc1ccccn1 +513282,CN1CCN(c2ncc(-c3c(Cl)c(Cl)cc(Cl)c3)c(N)n2)CC1,372.0544,[M+H]+,20.0,test,CN1CCN(c2ncc(-c3cc(Cl)cc(Cl)c3Cl)c(N)n2)CC1 +513283,CN1CCN(c2ncc(-c3c(Cl)c(Cl)cc(Cl)c3)c(N)n2)CC1,372.0544,[M+H]+,20.0,test,CN1CCN(c2ncc(-c3cc(Cl)cc(Cl)c3Cl)c(N)n2)CC1 +513284,CN1CCN(c2ncc(-c3c(Cl)c(Cl)cc(Cl)c3)c(N)n2)CC1,372.0544,[M+H]+,60.0,test,CN1CCN(c2ncc(-c3cc(Cl)cc(Cl)c3Cl)c(N)n2)CC1 +513285,CN1CCN(c2ncc(-c3c(Cl)c(Cl)cc(Cl)c3)c(N)n2)CC1,372.0544,[M+H]+,20.0,test,CN1CCN(c2ncc(-c3cc(Cl)cc(Cl)c3Cl)c(N)n2)CC1 +513286,CN1CCN(c2ncc(-c3c(Cl)c(Cl)cc(Cl)c3)c(N)n2)CC1,372.0544,[M+H]+,45.0,test,CN1CCN(c2ncc(-c3cc(Cl)cc(Cl)c3Cl)c(N)n2)CC1 +513287,CCOc1cc(S(=O)(=O)NC(=O)C(C)n2ccc(C(F)(F)F)n2)ccc1,390.07409,[M-H]-,20.0,test,CCOc1cccc(S(=O)(=O)NC(=O)C(C)n2ccc(C(F)(F)F)n2)c1 +513288,CCOc1cc(S(=O)(=O)NC(=O)C(C)n2ccc(C(F)(F)F)n2)ccc1,390.07409,[M-H]-,20.0,test,CCOc1cccc(S(=O)(=O)NC(=O)C(C)n2ccc(C(F)(F)F)n2)c1 +513289,CCOc1cc(S(=O)(=O)NC(=O)C(C)n2ccc(C(F)(F)F)n2)ccc1,390.07409,[M-H]-,60.0,test,CCOc1cccc(S(=O)(=O)NC(=O)C(C)n2ccc(C(F)(F)F)n2)c1 +513290,CCOc1cc(S(=O)(=O)NC(=O)C(C)n2ccc(C(F)(F)F)n2)ccc1,390.07409,[M-H]-,20.0,test,CCOc1cccc(S(=O)(=O)NC(=O)C(C)n2ccc(C(F)(F)F)n2)c1 +513291,CCOc1cc(S(=O)(=O)NC(=O)C(C)n2ccc(C(F)(F)F)n2)ccc1,390.07409,[M-H]-,45.0,test,CCOc1cccc(S(=O)(=O)NC(=O)C(C)n2ccc(C(F)(F)F)n2)c1 +513292,Cc1noc(C2CCCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)C2)n1,392.08864,[M+H]+,20.0,test,Cc1noc(C2CCCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)C2)n1 +513293,Cc1noc(C2CCCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)C2)n1,392.08864,[M+H]+,20.0,test,Cc1noc(C2CCCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)C2)n1 +513294,Cc1noc(C2CCCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)C2)n1,392.08864,[M+H]+,60.0,test,Cc1noc(C2CCCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)C2)n1 +513295,Cc1noc(C2CCCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)C2)n1,392.08864,[M+H]+,20.0,test,Cc1noc(C2CCCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)C2)n1 +513296,Cc1noc(C2CCCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)C2)n1,392.08864,[M+H]+,45.0,test,Cc1noc(C2CCCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)C2)n1 +513297,CCOc1cc(S(=O)(=O)NC(=O)C(C)n2ccc(C(F)(F)F)n2)ccc1,392.08864,[M+H]+,20.0,test,CCOc1cccc(S(=O)(=O)NC(=O)C(C)n2ccc(C(F)(F)F)n2)c1 +513298,CCOc1cc(S(=O)(=O)NC(=O)C(C)n2ccc(C(F)(F)F)n2)ccc1,392.08864,[M+H]+,20.0,test,CCOc1cccc(S(=O)(=O)NC(=O)C(C)n2ccc(C(F)(F)F)n2)c1 +513299,CCOc1cc(S(=O)(=O)NC(=O)C(C)n2ccc(C(F)(F)F)n2)ccc1,392.08864,[M+H]+,60.0,test,CCOc1cccc(S(=O)(=O)NC(=O)C(C)n2ccc(C(F)(F)F)n2)c1 +513300,CCOc1cc(S(=O)(=O)NC(=O)C(C)n2ccc(C(F)(F)F)n2)ccc1,392.08864,[M+H]+,15.0,test,CCOc1cccc(S(=O)(=O)NC(=O)C(C)n2ccc(C(F)(F)F)n2)c1 +513301,CCOc1cc(S(=O)(=O)NC(=O)C(C)n2ccc(C(F)(F)F)n2)ccc1,392.08864,[M+H]+,20.0,test,CCOc1cccc(S(=O)(=O)NC(=O)C(C)n2ccc(C(F)(F)F)n2)c1 +513302,O=C(Nc1ncc(Cc2cc(F)ccc2)s1)N1CCOCC1,320.08745,[M-H]-,20.0,test,O=C(Nc1ncc(Cc2cccc(F)c2)s1)N1CCOCC1 +513303,O=C(Nc1ncc(Cc2cc(F)ccc2)s1)N1CCOCC1,320.08745,[M-H]-,20.0,test,O=C(Nc1ncc(Cc2cccc(F)c2)s1)N1CCOCC1 +513304,O=C(Nc1ncc(Cc2cc(F)ccc2)s1)N1CCOCC1,320.08745,[M-H]-,60.0,test,O=C(Nc1ncc(Cc2cccc(F)c2)s1)N1CCOCC1 +513305,O=C(Nc1ncc(Cc2cc(F)ccc2)s1)N1CCOCC1,320.08745,[M-H]-,20.0,test,O=C(Nc1ncc(Cc2cccc(F)c2)s1)N1CCOCC1 +513306,O=C(Nc1ncc(Cc2cc(F)ccc2)s1)N1CCOCC1,320.08745,[M-H]-,45.0,test,O=C(Nc1ncc(Cc2cccc(F)c2)s1)N1CCOCC1 +513307,O=C(CN1CCOC(c2cc(F)ccc2)C1)Nc1nccs1,322.102,[M+H]+,20.0,test,O=C(CN1CCOC(c2cccc(F)c2)C1)Nc1nccs1 +513308,O=C(CN1CCOC(c2cc(F)ccc2)C1)Nc1nccs1,322.102,[M+H]+,20.0,test,O=C(CN1CCOC(c2cccc(F)c2)C1)Nc1nccs1 +513309,O=C(CN1CCOC(c2cc(F)ccc2)C1)Nc1nccs1,322.102,[M+H]+,60.0,test,O=C(CN1CCOC(c2cccc(F)c2)C1)Nc1nccs1 +513310,O=C(CN1CCOC(c2cc(F)ccc2)C1)Nc1nccs1,322.102,[M+H]+,30.0,test,O=C(CN1CCOC(c2cccc(F)c2)C1)Nc1nccs1 +513311,O=C(CN1CCOC(c2cc(F)ccc2)C1)Nc1nccs1,322.102,[M+H]+,20.0,test,O=C(CN1CCOC(c2cccc(F)c2)C1)Nc1nccs1 +513312,O=C(CN1CCOC(c2cc(F)ccc2)C1)Nc1nccs1,322.102,[M+H]+,60.0,test,O=C(CN1CCOC(c2cccc(F)c2)C1)Nc1nccs1 +513313,O=C(CN1CCOC(c2cc(F)ccc2)C1)Nc1nccs1,322.102,[M+H]+,30.0,test,O=C(CN1CCOC(c2cccc(F)c2)C1)Nc1nccs1 +513314,O=C(CN1CCOC(c2cc(F)ccc2)C1)Nc1nccs1,322.102,[M+H]+,20.0,test,O=C(CN1CCOC(c2cccc(F)c2)C1)Nc1nccs1 +513315,O=C(Nc1ncc(Cc2cc(F)ccc2)s1)N1CCOCC1,322.102,[M+H]+,20.0,test,O=C(Nc1ncc(Cc2cccc(F)c2)s1)N1CCOCC1 +513316,O=C(Nc1ncc(Cc2cc(F)ccc2)s1)N1CCOCC1,322.102,[M+H]+,20.0,test,O=C(Nc1ncc(Cc2cccc(F)c2)s1)N1CCOCC1 +513317,O=C(Nc1ncc(Cc2cc(F)ccc2)s1)N1CCOCC1,322.102,[M+H]+,60.0,test,O=C(Nc1ncc(Cc2cccc(F)c2)s1)N1CCOCC1 +513318,O=C(Nc1ncc(Cc2cc(F)ccc2)s1)N1CCOCC1,322.102,[M+H]+,30.0,test,O=C(Nc1ncc(Cc2cccc(F)c2)s1)N1CCOCC1 +513319,O=C(Nc1ncc(Cc2cc(F)ccc2)s1)N1CCOCC1,322.102,[M+H]+,20.0,test,O=C(Nc1ncc(Cc2cccc(F)c2)s1)N1CCOCC1 +513320,O=C(Nc1ncc(Cc2cc(F)ccc2)s1)N1CCOCC1,322.102,[M+H]+,60.0,test,O=C(Nc1ncc(Cc2cccc(F)c2)s1)N1CCOCC1 +513321,O=C(Nc1ncc(Cc2cc(F)ccc2)s1)N1CCOCC1,322.102,[M+H]+,30.0,test,O=C(Nc1ncc(Cc2cccc(F)c2)s1)N1CCOCC1 +513322,O=C(Nc1ncc(Cc2cc(F)ccc2)s1)N1CCOCC1,322.102,[M+H]+,20.0,test,O=C(Nc1ncc(Cc2cccc(F)c2)s1)N1CCOCC1 +513323,O=C(NCC1CCCO1)c1c[nH]c2ccccc2c1=O,271.10882,[M-H]-,20.0,test,O=C(NCC1CCCO1)c1c[nH]c2ccccc2c1=O +513324,O=C(NCC1CCCO1)c1c[nH]c2ccccc2c1=O,271.10882,[M-H]-,20.0,test,O=C(NCC1CCCO1)c1c[nH]c2ccccc2c1=O +513325,O=C(NCC1CCCO1)c1c[nH]c2ccccc2c1=O,271.10882,[M-H]-,60.0,test,O=C(NCC1CCCO1)c1c[nH]c2ccccc2c1=O +513326,O=C(NCC1CCCO1)c1c[nH]c2ccccc2c1=O,271.10882,[M-H]-,20.0,test,O=C(NCC1CCCO1)c1c[nH]c2ccccc2c1=O +513327,O=C(NCC1CCCO1)c1c[nH]c2ccccc2c1=O,271.10882,[M-H]-,45.0,test,O=C(NCC1CCCO1)c1c[nH]c2ccccc2c1=O +513328,O=C(NCC1CCCO1)c1c[nH]c2ccccc2c1=O,271.10882,[M-H]-,60.0,test,O=C(NCC1CCCO1)c1c[nH]c2ccccc2c1=O +513329,O=C(NCC1CCCO1)c1c[nH]c2ccccc2c1=O,271.10882,[M-H]-,20.0,test,O=C(NCC1CCCO1)c1c[nH]c2ccccc2c1=O +513330,O=C(O)c1cn(CC(=O)N2CCCC2)c2ccccc12,271.10882,[M-H]-,20.0,test,O=C(O)c1cn(CC(=O)N2CCCC2)c2ccccc12 +513331,O=C(O)c1cn(CC(=O)N2CCCC2)c2ccccc12,271.10882,[M-H]-,20.0,test,O=C(O)c1cn(CC(=O)N2CCCC2)c2ccccc12 +513332,O=C(O)c1cn(CC(=O)N2CCCC2)c2ccccc12,271.10882,[M-H]-,60.0,test,O=C(O)c1cn(CC(=O)N2CCCC2)c2ccccc12 +513333,O=C(O)c1cn(CC(=O)N2CCCC2)c2ccccc12,271.10882,[M-H]-,30.0,test,O=C(O)c1cn(CC(=O)N2CCCC2)c2ccccc12 +513334,O=C(O)c1cn(CC(=O)N2CCCC2)c2ccccc12,271.10882,[M-H]-,20.0,test,O=C(O)c1cn(CC(=O)N2CCCC2)c2ccccc12 +513335,O=C(O)CC1CCCN1C(=O)c1ccc2cc[nH]c2c1,271.10882,[M-H]-,20.0,test,O=C(O)CC1CCCN1C(=O)c1ccc2cc[nH]c2c1 +513336,O=C(O)CC1CCCN1C(=O)c1ccc2cc[nH]c2c1,271.10882,[M-H]-,20.0,test,O=C(O)CC1CCCN1C(=O)c1ccc2cc[nH]c2c1 +513337,O=C(O)CC1CCCN1C(=O)c1ccc2cc[nH]c2c1,271.10882,[M-H]-,60.0,test,O=C(O)CC1CCCN1C(=O)c1ccc2cc[nH]c2c1 +513338,O=C(O)CC1CCCN1C(=O)c1ccc2cc[nH]c2c1,271.10882,[M-H]-,30.0,test,O=C(O)CC1CCCN1C(=O)c1ccc2cc[nH]c2c1 +513339,O=C(O)CC1CCCN1C(=O)c1ccc2cc[nH]c2c1,271.10882,[M-H]-,20.0,test,O=C(O)CC1CCCN1C(=O)c1ccc2cc[nH]c2c1 +513340,Cc1c(NC(=O)C2(C#N)CCCC2)cc(C(=O)O)cc1,271.10882,[M-H]-,20.0,test,Cc1ccc(C(=O)O)cc1NC(=O)C1(C#N)CCCC1 +513341,Cc1c(NC(=O)C2(C#N)CCCC2)cc(C(=O)O)cc1,271.10882,[M-H]-,20.0,test,Cc1ccc(C(=O)O)cc1NC(=O)C1(C#N)CCCC1 +513342,Cc1c(NC(=O)C2(C#N)CCCC2)cc(C(=O)O)cc1,271.10882,[M-H]-,60.0,test,Cc1ccc(C(=O)O)cc1NC(=O)C1(C#N)CCCC1 +513343,Cc1c(NC(=O)C2(C#N)CCCC2)cc(C(=O)O)cc1,271.10882,[M-H]-,30.0,test,Cc1ccc(C(=O)O)cc1NC(=O)C1(C#N)CCCC1 +513344,Cc1c(NC(=O)C2(C#N)CCCC2)cc(C(=O)O)cc1,271.10882,[M-H]-,20.0,test,Cc1ccc(C(=O)O)cc1NC(=O)C1(C#N)CCCC1 +513345,Cc1c(NC(=O)C2(C#N)CCCC2)cc(C(=O)O)cc1,271.10882,[M-H]-,60.0,test,Cc1ccc(C(=O)O)cc1NC(=O)C1(C#N)CCCC1 +513346,Cc1c(NC(=O)C2(C#N)CCCC2)cc(C(=O)O)cc1,271.10882,[M-H]-,30.0,test,Cc1ccc(C(=O)O)cc1NC(=O)C1(C#N)CCCC1 +513347,Cc1c(NC(=O)C2(C#N)CCCC2)cc(C(=O)O)cc1,271.10882,[M-H]-,20.0,test,Cc1ccc(C(=O)O)cc1NC(=O)C1(C#N)CCCC1 +513348,O=C(Nc1noc(-c2ccccc2)c1)C1CCCOC1,273.12337,[M+H]+,20.0,test,O=C(Nc1cc(-c2ccccc2)on1)C1CCCOC1 +513349,O=C(Nc1noc(-c2ccccc2)c1)C1CCCOC1,273.12337,[M+H]+,20.0,test,O=C(Nc1cc(-c2ccccc2)on1)C1CCCOC1 +513350,O=C(Nc1noc(-c2ccccc2)c1)C1CCCOC1,273.12337,[M+H]+,60.0,test,O=C(Nc1cc(-c2ccccc2)on1)C1CCCOC1 +513351,O=C(Nc1noc(-c2ccccc2)c1)C1CCCOC1,273.12337,[M+H]+,30.0,test,O=C(Nc1cc(-c2ccccc2)on1)C1CCCOC1 +513352,O=C(Nc1noc(-c2ccccc2)c1)C1CCCOC1,273.12337,[M+H]+,20.0,test,O=C(Nc1cc(-c2ccccc2)on1)C1CCCOC1 +513353,O=C(O)CC1CCCN1C(=O)c1ccc2cc[nH]c2c1,273.12337,[M+H]+,20.0,test,O=C(O)CC1CCCN1C(=O)c1ccc2cc[nH]c2c1 +513354,O=C(O)CC1CCCN1C(=O)c1ccc2cc[nH]c2c1,273.12337,[M+H]+,20.0,test,O=C(O)CC1CCCN1C(=O)c1ccc2cc[nH]c2c1 +513355,O=C(O)CC1CCCN1C(=O)c1ccc2cc[nH]c2c1,273.12337,[M+H]+,60.0,test,O=C(O)CC1CCCN1C(=O)c1ccc2cc[nH]c2c1 +513356,O=C(O)CC1CCCN1C(=O)c1ccc2cc[nH]c2c1,273.12337,[M+H]+,15.0,test,O=C(O)CC1CCCN1C(=O)c1ccc2cc[nH]c2c1 +513357,O=C(O)CC1CCCN1C(=O)c1ccc2cc[nH]c2c1,273.12337,[M+H]+,20.0,test,O=C(O)CC1CCCN1C(=O)c1ccc2cc[nH]c2c1 +513358,O=C1CN(C(=O)[C@@H]2C[C@H]3CC[C@@H]2O3)c2ccccc2N1,273.12337,[M+H]+,20.0,test,O=C1CN(C(=O)[C@@H]2C[C@H]3CC[C@@H]2O3)c2ccccc2N1 +513359,O=C1CN(C(=O)[C@@H]2C[C@H]3CC[C@@H]2O3)c2ccccc2N1,273.12337,[M+H]+,20.0,test,O=C1CN(C(=O)[C@@H]2C[C@H]3CC[C@@H]2O3)c2ccccc2N1 +513360,O=C1CN(C(=O)[C@@H]2C[C@H]3CC[C@@H]2O3)c2ccccc2N1,273.12337,[M+H]+,60.0,test,O=C1CN(C(=O)[C@@H]2C[C@H]3CC[C@@H]2O3)c2ccccc2N1 +513361,O=C1CN(C(=O)[C@@H]2C[C@H]3CC[C@@H]2O3)c2ccccc2N1,273.12337,[M+H]+,30.0,test,O=C1CN(C(=O)[C@@H]2C[C@H]3CC[C@@H]2O3)c2ccccc2N1 +513362,O=C1CN(C(=O)[C@@H]2C[C@H]3CC[C@@H]2O3)c2ccccc2N1,273.12337,[M+H]+,20.0,test,O=C1CN(C(=O)[C@@H]2C[C@H]3CC[C@@H]2O3)c2ccccc2N1 +513363,CCc1cccc2c1N(C(=O)c1cc(OC)no1)CC2,273.12337,[M+H]+,20.0,test,CCc1cccc2c1N(C(=O)c1cc(OC)no1)CC2 +513364,CCc1cccc2c1N(C(=O)c1cc(OC)no1)CC2,273.12337,[M+H]+,20.0,test,CCc1cccc2c1N(C(=O)c1cc(OC)no1)CC2 +513365,CCc1cccc2c1N(C(=O)c1cc(OC)no1)CC2,273.12337,[M+H]+,60.0,test,CCc1cccc2c1N(C(=O)c1cc(OC)no1)CC2 +513366,CCc1cccc2c1N(C(=O)c1cc(OC)no1)CC2,273.12337,[M+H]+,30.0,test,CCc1cccc2c1N(C(=O)c1cc(OC)no1)CC2 +513367,CCc1cccc2c1N(C(=O)c1cc(OC)no1)CC2,273.12337,[M+H]+,20.0,test,CCc1cccc2c1N(C(=O)c1cc(OC)no1)CC2 +513368,CCc1cccc2c1N(C(=O)c1cc(OC)no1)CC2,273.12337,[M+H]+,60.0,test,CCc1cccc2c1N(C(=O)c1cc(OC)no1)CC2 +513369,CCc1cccc2c1N(C(=O)c1cc(OC)no1)CC2,273.12337,[M+H]+,30.0,test,CCc1cccc2c1N(C(=O)c1cc(OC)no1)CC2 +513370,CCc1cccc2c1N(C(=O)c1cc(OC)no1)CC2,273.12337,[M+H]+,20.0,test,CCc1cccc2c1N(C(=O)c1cc(OC)no1)CC2 +513371,O=C(O)c1cn(CC(=O)N2CCCC2)c2ccccc12,273.12337,[M+H]+,15.0,test,O=C(O)c1cn(CC(=O)N2CCCC2)c2ccccc12 +513372,O=C(O)c1cn(CC(=O)N2CCCC2)c2ccccc12,273.12337,[M+H]+,15.0,test,O=C(O)c1cn(CC(=O)N2CCCC2)c2ccccc12 +513373,O=C(O)c1cn(CC(=O)N2CCCC2)c2ccccc12,273.12337,[M+H]+,20.0,test,O=C(O)c1cn(CC(=O)N2CCCC2)c2ccccc12 +513374,O=C(O)c1cn(CC(=O)N2CCCC2)c2ccccc12,273.12337,[M+H]+,60.0,test,O=C(O)c1cn(CC(=O)N2CCCC2)c2ccccc12 +513375,O=C(O)c1cn(CC(=O)N2CCCC2)c2ccccc12,273.12337,[M+H]+,15.0,test,O=C(O)c1cn(CC(=O)N2CCCC2)c2ccccc12 +513376,O=C(NCC1CCCO1)c1c[nH]c2ccccc2c1=O,273.12337,[M+H]+,20.0,test,O=C(NCC1CCCO1)c1c[nH]c2ccccc2c1=O +513377,O=C(NCC1CCCO1)c1c[nH]c2ccccc2c1=O,273.12337,[M+H]+,20.0,test,O=C(NCC1CCCO1)c1c[nH]c2ccccc2c1=O +513378,O=C(NCC1CCCO1)c1c[nH]c2ccccc2c1=O,273.12337,[M+H]+,60.0,test,O=C(NCC1CCCO1)c1c[nH]c2ccccc2c1=O +513379,O=C(NCC1CCCO1)c1c[nH]c2ccccc2c1=O,273.12337,[M+H]+,30.0,test,O=C(NCC1CCCO1)c1c[nH]c2ccccc2c1=O +513380,O=C(NCC1CCCO1)c1c[nH]c2ccccc2c1=O,273.12337,[M+H]+,20.0,test,O=C(NCC1CCCO1)c1c[nH]c2ccccc2c1=O +513381,CN(C)C(=O)COc1ccc(Oc2ccccn2)cc1,273.12337,[M+H]+,20.0,test,CN(C)C(=O)COc1ccc(Oc2ccccn2)cc1 +513382,CN(C)C(=O)COc1ccc(Oc2ccccn2)cc1,273.12337,[M+H]+,20.0,test,CN(C)C(=O)COc1ccc(Oc2ccccn2)cc1 +513383,CN(C)C(=O)COc1ccc(Oc2ccccn2)cc1,273.12337,[M+H]+,30.0,test,CN(C)C(=O)COc1ccc(Oc2ccccn2)cc1 +513384,CN(C)C(=O)COc1ccc(Oc2ccccn2)cc1,273.12337,[M+H]+,60.0,test,CN(C)C(=O)COc1ccc(Oc2ccccn2)cc1 +513385,CN(C)C(=O)COc1ccc(Oc2ccccn2)cc1,273.12337,[M+H]+,15.0,test,CN(C)C(=O)COc1ccc(Oc2ccccn2)cc1 +513386,CN(C)C(=O)COc1ccc(Oc2ccccn2)cc1,273.12337,[M+H]+,20.0,test,CN(C)C(=O)COc1ccc(Oc2ccccn2)cc1 +513387,CN(C)C(=O)COc1ccc(Oc2ccccn2)cc1,273.12337,[M+H]+,60.0,test,CN(C)C(=O)COc1ccc(Oc2ccccn2)cc1 +513388,CN(C)C(=O)COc1ccc(Oc2ccccn2)cc1,273.12337,[M+H]+,20.0,test,CN(C)C(=O)COc1ccc(Oc2ccccn2)cc1 +513389,CC(=O)c1cc2c(cc1)cc(NC[C@H](N)C(=O)O)cc2,271.10882,[M-H]-,20.0,test,CC(=O)c1ccc2cc(NC[C@H](N)C(=O)O)ccc2c1 +513390,CC(=O)c1cc2c(cc1)cc(NC[C@H](N)C(=O)O)cc2,271.10882,[M-H]-,20.0,test,CC(=O)c1ccc2cc(NC[C@H](N)C(=O)O)ccc2c1 +513391,CC(=O)c1cc2c(cc1)cc(NC[C@H](N)C(=O)O)cc2,271.10882,[M-H]-,60.0,test,CC(=O)c1ccc2cc(NC[C@H](N)C(=O)O)ccc2c1 +513392,CC(=O)c1cc2c(cc1)cc(NC[C@H](N)C(=O)O)cc2,271.10882,[M-H]-,30.0,test,CC(=O)c1ccc2cc(NC[C@H](N)C(=O)O)ccc2c1 +513393,CC(=O)c1cc2c(cc1)cc(NC[C@H](N)C(=O)O)cc2,271.10882,[M-H]-,20.0,test,CC(=O)c1ccc2cc(NC[C@H](N)C(=O)O)ccc2c1 +513394,CC(=O)c1cc2c(cc1)cc(NC[C@H](N)C(=O)O)cc2,271.10882,[M-H]-,60.0,test,CC(=O)c1ccc2cc(NC[C@H](N)C(=O)O)ccc2c1 +513395,CC(=O)c1cc2c(cc1)cc(NC[C@H](N)C(=O)O)cc2,271.10882,[M-H]-,30.0,test,CC(=O)c1ccc2cc(NC[C@H](N)C(=O)O)ccc2c1 +513396,CC(=O)c1cc2c(cc1)cc(NC[C@H](N)C(=O)O)cc2,271.10882,[M-H]-,20.0,test,CC(=O)c1ccc2cc(NC[C@H](N)C(=O)O)ccc2c1 +513397,CC(=O)c1cc2c(cc1)cc(NC[C@H](N)C(=O)O)cc2,273.12337,[M+H]+,20.0,test,CC(=O)c1ccc2cc(NC[C@H](N)C(=O)O)ccc2c1 +513398,CC(=O)c1cc2c(cc1)cc(NC[C@H](N)C(=O)O)cc2,273.12337,[M+H]+,20.0,test,CC(=O)c1ccc2cc(NC[C@H](N)C(=O)O)ccc2c1 +513399,CC(=O)c1cc2c(cc1)cc(NC[C@H](N)C(=O)O)cc2,273.12337,[M+H]+,60.0,test,CC(=O)c1ccc2cc(NC[C@H](N)C(=O)O)ccc2c1 +513400,CC(=O)c1cc2c(cc1)cc(NC[C@H](N)C(=O)O)cc2,273.12337,[M+H]+,30.0,test,CC(=O)c1ccc2cc(NC[C@H](N)C(=O)O)ccc2c1 +513401,CC(=O)c1cc2c(cc1)cc(NC[C@H](N)C(=O)O)cc2,273.12337,[M+H]+,20.0,test,CC(=O)c1ccc2cc(NC[C@H](N)C(=O)O)ccc2c1 +513402,CN1C(=O)C2CCCN2C(=O)/C1=C/c1ccc(O)cc1,273.12337,[M+H]+,30.0,test,CN1C(=O)C2CCCN2C(=O)/C1=C/c1ccc(O)cc1 +513403,CN1C(=O)C2CCCN2C(=O)/C1=C/c1ccc(O)cc1,273.12337,[M+H]+,30.0,test,CN1C(=O)C2CCCN2C(=O)/C1=C/c1ccc(O)cc1 +513404,CN1C(=O)C2CCCN2C(=O)/C1=C/c1ccc(O)cc1,273.12337,[M+H]+,60.0,test,CN1C(=O)C2CCCN2C(=O)/C1=C/c1ccc(O)cc1 +513405,CN1C(=O)C2CCCN2C(=O)/C1=C/c1ccc(O)cc1,273.12337,[M+H]+,20.0,test,CN1C(=O)C2CCCN2C(=O)/C1=C/c1ccc(O)cc1 +513406,CN1C(=O)C2CCCN2C(=O)/C1=C/c1ccc(O)cc1,273.12337,[M+H]+,30.0,test,CN1C(=O)C2CCCN2C(=O)/C1=C/c1ccc(O)cc1 +513407,O=c1[nH]c2c(cc(S(=O)(=O)N3CCN(c4nnccc4)CC3)cc2)[nH]1,359.09318,[M-H]-,20.0,test,O=c1[nH]c2ccc(S(=O)(=O)N3CCN(c4cccnn4)CC3)cc2[nH]1 +513408,O=c1[nH]c2c(cc(S(=O)(=O)N3CCN(c4nnccc4)CC3)cc2)[nH]1,359.09318,[M-H]-,20.0,test,O=c1[nH]c2ccc(S(=O)(=O)N3CCN(c4cccnn4)CC3)cc2[nH]1 +513409,O=c1[nH]c2c(cc(S(=O)(=O)N3CCN(c4nnccc4)CC3)cc2)[nH]1,359.09318,[M-H]-,60.0,test,O=c1[nH]c2ccc(S(=O)(=O)N3CCN(c4cccnn4)CC3)cc2[nH]1 +513410,O=c1[nH]c2c(cc(S(=O)(=O)N3CCN(c4nnccc4)CC3)cc2)[nH]1,359.09318,[M-H]-,20.0,test,O=c1[nH]c2ccc(S(=O)(=O)N3CCN(c4cccnn4)CC3)cc2[nH]1 +513411,O=c1[nH]c2c(cc(S(=O)(=O)N3CCN(c4nnccc4)CC3)cc2)[nH]1,359.09318,[M-H]-,45.0,test,O=c1[nH]c2ccc(S(=O)(=O)N3CCN(c4cccnn4)CC3)cc2[nH]1 +513412,O=c1[nH]c2c(cc(S(=O)(=O)N3CCN(c4nnccc4)CC3)cc2)[nH]1,359.09318,[M-H]-,60.0,test,O=c1[nH]c2ccc(S(=O)(=O)N3CCN(c4cccnn4)CC3)cc2[nH]1 +513413,O=c1[nH]c2c(cc(S(=O)(=O)N3CCN(c4nnccc4)CC3)cc2)[nH]1,359.09318,[M-H]-,20.0,test,O=c1[nH]c2ccc(S(=O)(=O)N3CCN(c4cccnn4)CC3)cc2[nH]1 +513414,O=c1[nH]c2c(cc(S(=O)(=O)N3CCN(c4nnccc4)CC3)cc2)[nH]1,359.09318,[M-H]-,45.0,test,O=c1[nH]c2ccc(S(=O)(=O)N3CCN(c4cccnn4)CC3)cc2[nH]1 +513415,O=c1[nH]c2c(cc(S(=O)(=O)N3CCN(c4nnccc4)CC3)cc2)[nH]1,361.10773,[M+H]+,20.0,test,O=c1[nH]c2ccc(S(=O)(=O)N3CCN(c4cccnn4)CC3)cc2[nH]1 +513416,O=c1[nH]c2c(cc(S(=O)(=O)N3CCN(c4nnccc4)CC3)cc2)[nH]1,361.10773,[M+H]+,20.0,test,O=c1[nH]c2ccc(S(=O)(=O)N3CCN(c4cccnn4)CC3)cc2[nH]1 +513417,O=c1[nH]c2c(cc(S(=O)(=O)N3CCN(c4nnccc4)CC3)cc2)[nH]1,361.10773,[M+H]+,60.0,test,O=c1[nH]c2ccc(S(=O)(=O)N3CCN(c4cccnn4)CC3)cc2[nH]1 +513418,O=c1[nH]c2c(cc(S(=O)(=O)N3CCN(c4nnccc4)CC3)cc2)[nH]1,361.10773,[M+H]+,20.0,test,O=c1[nH]c2ccc(S(=O)(=O)N3CCN(c4cccnn4)CC3)cc2[nH]1 +513419,O=c1[nH]c2c(cc(S(=O)(=O)N3CCN(c4nnccc4)CC3)cc2)[nH]1,361.10773,[M+H]+,45.0,test,O=c1[nH]c2ccc(S(=O)(=O)N3CCN(c4cccnn4)CC3)cc2[nH]1 +513420,O=c1[nH]c2c(cc(S(=O)(=O)N3CCN(c4nnccc4)CC3)cc2)[nH]1,361.10773,[M+H]+,60.0,test,O=c1[nH]c2ccc(S(=O)(=O)N3CCN(c4cccnn4)CC3)cc2[nH]1 +513421,O=c1[nH]c2c(cc(S(=O)(=O)N3CCN(c4nnccc4)CC3)cc2)[nH]1,361.10773,[M+H]+,20.0,test,O=c1[nH]c2ccc(S(=O)(=O)N3CCN(c4cccnn4)CC3)cc2[nH]1 +513422,O=c1[nH]c2c(cc(S(=O)(=O)N3CCN(c4nnccc4)CC3)cc2)[nH]1,361.10773,[M+H]+,45.0,test,O=c1[nH]c2ccc(S(=O)(=O)N3CCN(c4cccnn4)CC3)cc2[nH]1 +513423,Cc1nnc(N2CCN(c3ccc(-c4cccs4)nn3)CC2)s1,345.09506,[M+H]+,20.0,test,Cc1nnc(N2CCN(c3ccc(-c4cccs4)nn3)CC2)s1 +513424,Cc1nnc(N2CCN(c3ccc(-c4cccs4)nn3)CC2)s1,345.09506,[M+H]+,20.0,test,Cc1nnc(N2CCN(c3ccc(-c4cccs4)nn3)CC2)s1 +513425,Cc1nnc(N2CCN(c3ccc(-c4cccs4)nn3)CC2)s1,345.09506,[M+H]+,60.0,test,Cc1nnc(N2CCN(c3ccc(-c4cccs4)nn3)CC2)s1 +513426,Cc1nnc(N2CCN(c3ccc(-c4cccs4)nn3)CC2)s1,345.09506,[M+H]+,15.0,test,Cc1nnc(N2CCN(c3ccc(-c4cccs4)nn3)CC2)s1 +513427,Cc1nnc(N2CCN(c3ccc(-c4cccs4)nn3)CC2)s1,345.09506,[M+H]+,20.0,test,Cc1nnc(N2CCN(c3ccc(-c4cccs4)nn3)CC2)s1 +513428,c1cnc(N2CCN(c3cc(-n4ccnc4)ncn3)CC2)nc1,309.15707,[M+H]+,20.0,test,c1cnc(N2CCN(c3cc(-n4ccnc4)ncn3)CC2)nc1 +513429,c1cnc(N2CCN(c3cc(-n4ccnc4)ncn3)CC2)nc1,309.15707,[M+H]+,20.0,test,c1cnc(N2CCN(c3cc(-n4ccnc4)ncn3)CC2)nc1 +513430,c1cnc(N2CCN(c3cc(-n4ccnc4)ncn3)CC2)nc1,309.15707,[M+H]+,60.0,test,c1cnc(N2CCN(c3cc(-n4ccnc4)ncn3)CC2)nc1 +513431,c1cnc(N2CCN(c3cc(-n4ccnc4)ncn3)CC2)nc1,309.15707,[M+H]+,15.0,test,c1cnc(N2CCN(c3cc(-n4ccnc4)ncn3)CC2)nc1 +513432,c1cnc(N2CCN(c3cc(-n4ccnc4)ncn3)CC2)nc1,309.15707,[M+H]+,20.0,test,c1cnc(N2CCN(c3cc(-n4ccnc4)ncn3)CC2)nc1 +513433,c1cnc(N2CCN(c3cc(-n4ccnc4)ncn3)CC2)nc1,309.15707,[M+H]+,45.0,test,c1cnc(N2CCN(c3cc(-n4ccnc4)ncn3)CC2)nc1 +513434,c1cnc(N2CCN(c3cc(-n4ccnc4)ncn3)CC2)nc1,309.15707,[M+H]+,60.0,test,c1cnc(N2CCN(c3cc(-n4ccnc4)ncn3)CC2)nc1 +513435,c1cnc(N2CCN(c3cc(-n4ccnc4)ncn3)CC2)nc1,309.15707,[M+H]+,20.0,test,c1cnc(N2CCN(c3cc(-n4ccnc4)ncn3)CC2)nc1 +513436,O=C(Cn1nnc(-c2ccccc2)n1)NC1CCc2ncnn2C1,323.13743,[M-H]-,20.0,test,O=C(Cn1nnc(-c2ccccc2)n1)NC1CCc2ncnn2C1 +513437,O=C(Cn1nnc(-c2ccccc2)n1)NC1CCc2ncnn2C1,323.13743,[M-H]-,20.0,test,O=C(Cn1nnc(-c2ccccc2)n1)NC1CCc2ncnn2C1 +513438,O=C(Cn1nnc(-c2ccccc2)n1)NC1CCc2ncnn2C1,323.13743,[M-H]-,60.0,test,O=C(Cn1nnc(-c2ccccc2)n1)NC1CCc2ncnn2C1 +513439,O=C(Cn1nnc(-c2ccccc2)n1)NC1CCc2ncnn2C1,323.13743,[M-H]-,30.0,test,O=C(Cn1nnc(-c2ccccc2)n1)NC1CCc2ncnn2C1 +513440,O=C(Cn1nnc(-c2ccccc2)n1)NC1CCc2ncnn2C1,323.13743,[M-H]-,20.0,test,O=C(Cn1nnc(-c2ccccc2)n1)NC1CCc2ncnn2C1 +513441,O=C(Cn1nnc(-c2ccccc2)n1)NC1CCc2ncnn2C1,323.13743,[M-H]-,60.0,test,O=C(Cn1nnc(-c2ccccc2)n1)NC1CCc2ncnn2C1 +513442,O=C(Cn1nnc(-c2ccccc2)n1)NC1CCc2ncnn2C1,323.13743,[M-H]-,30.0,test,O=C(Cn1nnc(-c2ccccc2)n1)NC1CCc2ncnn2C1 +513443,O=C(Cn1nnc(-c2ccccc2)n1)NC1CCc2ncnn2C1,323.13743,[M-H]-,20.0,test,O=C(Cn1nnc(-c2ccccc2)n1)NC1CCc2ncnn2C1 +513444,O=C(Cn1nnc(-c2ccccc2)n1)NC1CCc2ncnn2C1,359.11411,[M+Cl]-,20.0,test,O=C(Cn1nnc(-c2ccccc2)n1)NC1CCc2ncnn2C1 +513445,O=C(Cn1nnc(-c2ccccc2)n1)NC1CCc2ncnn2C1,359.11411,[M+Cl]-,20.0,test,O=C(Cn1nnc(-c2ccccc2)n1)NC1CCc2ncnn2C1 +513446,O=C(Cn1nnc(-c2ccccc2)n1)NC1CCc2ncnn2C1,359.11411,[M+Cl]-,60.0,test,O=C(Cn1nnc(-c2ccccc2)n1)NC1CCc2ncnn2C1 +513447,O=C(Cn1nnc(-c2ccccc2)n1)NC1CCc2ncnn2C1,359.11411,[M+Cl]-,15.0,test,O=C(Cn1nnc(-c2ccccc2)n1)NC1CCc2ncnn2C1 +513448,O=C(Cn1nnc(-c2ccccc2)n1)NC1CCc2ncnn2C1,359.11411,[M+Cl]-,20.0,test,O=C(Cn1nnc(-c2ccccc2)n1)NC1CCc2ncnn2C1 +513449,O=C(Cn1nnc(-c2ccccc2)n1)NC1CCc2ncnn2C1,369.14291,[M+FA]-,20.0,test,O=C(Cn1nnc(-c2ccccc2)n1)NC1CCc2ncnn2C1 +513450,O=C(Cn1nnc(-c2ccccc2)n1)NC1CCc2ncnn2C1,369.14291,[M+FA]-,20.0,test,O=C(Cn1nnc(-c2ccccc2)n1)NC1CCc2ncnn2C1 +513451,O=C(Cn1nnc(-c2ccccc2)n1)NC1CCc2ncnn2C1,369.14291,[M+FA]-,60.0,test,O=C(Cn1nnc(-c2ccccc2)n1)NC1CCc2ncnn2C1 +513452,O=C(Cn1nnc(-c2ccccc2)n1)NC1CCc2ncnn2C1,369.14291,[M+FA]-,15.0,test,O=C(Cn1nnc(-c2ccccc2)n1)NC1CCc2ncnn2C1 +513453,O=C(Cn1nnc(-c2ccccc2)n1)NC1CCc2ncnn2C1,369.14291,[M+FA]-,20.0,test,O=C(Cn1nnc(-c2ccccc2)n1)NC1CCc2ncnn2C1 +513454,O=C(Cn1nnc(-c2ccccc2)n1)NC1CCc2ncnn2C1,325.15198,[M+H]+,20.0,test,O=C(Cn1nnc(-c2ccccc2)n1)NC1CCc2ncnn2C1 +513455,O=C(Cn1nnc(-c2ccccc2)n1)NC1CCc2ncnn2C1,325.15198,[M+H]+,20.0,test,O=C(Cn1nnc(-c2ccccc2)n1)NC1CCc2ncnn2C1 +513456,O=C(Cn1nnc(-c2ccccc2)n1)NC1CCc2ncnn2C1,325.15198,[M+H]+,30.0,test,O=C(Cn1nnc(-c2ccccc2)n1)NC1CCc2ncnn2C1 +513457,O=C(Cn1nnc(-c2ccccc2)n1)NC1CCc2ncnn2C1,325.15198,[M+H]+,60.0,test,O=C(Cn1nnc(-c2ccccc2)n1)NC1CCc2ncnn2C1 +513458,O=C(Cn1nnc(-c2ccccc2)n1)NC1CCc2ncnn2C1,325.15198,[M+H]+,15.0,test,O=C(Cn1nnc(-c2ccccc2)n1)NC1CCc2ncnn2C1 +513459,O=C(Cn1nnc(-c2ccccc2)n1)NC1CCc2ncnn2C1,325.15198,[M+H]+,20.0,test,O=C(Cn1nnc(-c2ccccc2)n1)NC1CCc2ncnn2C1 +513460,O=C(Cn1nnc(-c2ccccc2)n1)NC1CCc2ncnn2C1,325.15198,[M+H]+,60.0,test,O=C(Cn1nnc(-c2ccccc2)n1)NC1CCc2ncnn2C1 +513461,O=C(Cn1nnc(-c2ccccc2)n1)NC1CCc2ncnn2C1,325.15198,[M+H]+,20.0,test,O=C(Cn1nnc(-c2ccccc2)n1)NC1CCc2ncnn2C1 +513462,C=C(C)C(O)C(O)c1c2oc(=O)ccc2ccc1OC,259.09649,[M+H-H2O]+,20.0,test,C=C(C)C(O)C(O)c1c(OC)ccc2ccc(=O)oc12 +513463,C=C(C)C(O)C(O)c1c2oc(=O)ccc2ccc1OC,259.09649,[M+H-H2O]+,20.0,test,C=C(C)C(O)C(O)c1c(OC)ccc2ccc(=O)oc12 +513464,C=C(C)C(O)C(O)c1c2oc(=O)ccc2ccc1OC,259.09649,[M+H-H2O]+,60.0,test,C=C(C)C(O)C(O)c1c(OC)ccc2ccc(=O)oc12 +513465,C=C(C)C(O)C(O)c1c2oc(=O)ccc2ccc1OC,259.09649,[M+H-H2O]+,15.0,test,C=C(C)C(O)C(O)c1c(OC)ccc2ccc(=O)oc12 +513466,C=C(C)C(O)C(O)c1c2oc(=O)ccc2ccc1OC,259.09649,[M+H-H2O]+,20.0,test,C=C(C)C(O)C(O)c1c(OC)ccc2ccc(=O)oc12 +513467,C=C(C)C(O)C(O)c1c2oc(=O)ccc2ccc1OC,277.10705,[M+H]+,20.0,test,C=C(C)C(O)C(O)c1c(OC)ccc2ccc(=O)oc12 +513468,C=C(C)C(O)C(O)c1c2oc(=O)ccc2ccc1OC,277.10705,[M+H]+,20.0,test,C=C(C)C(O)C(O)c1c(OC)ccc2ccc(=O)oc12 +513469,C=C(C)C(O)C(O)c1c2oc(=O)ccc2ccc1OC,277.10705,[M+H]+,60.0,test,C=C(C)C(O)C(O)c1c(OC)ccc2ccc(=O)oc12 +513470,C=C(C)C(O)C(O)c1c2oc(=O)ccc2ccc1OC,277.10705,[M+H]+,15.0,test,C=C(C)C(O)C(O)c1c(OC)ccc2ccc(=O)oc12 +513471,C=C(C)C(O)C(O)c1c2oc(=O)ccc2ccc1OC,277.10705,[M+H]+,20.0,test,C=C(C)C(O)C(O)c1c(OC)ccc2ccc(=O)oc12 +513472,C=C(C)C(O)C(O)c1c2oc(=O)ccc2ccc1OC,294.1336,[M+NH4]+,20.0,test,C=C(C)C(O)C(O)c1c(OC)ccc2ccc(=O)oc12 +513473,C=C(C)C(O)C(O)c1c2oc(=O)ccc2ccc1OC,294.1336,[M+NH4]+,20.0,test,C=C(C)C(O)C(O)c1c(OC)ccc2ccc(=O)oc12 +513474,C=C(C)C(O)C(O)c1c2oc(=O)ccc2ccc1OC,294.1336,[M+NH4]+,60.0,test,C=C(C)C(O)C(O)c1c(OC)ccc2ccc(=O)oc12 +513475,C=C(C)C(O)C(O)c1c2oc(=O)ccc2ccc1OC,294.1336,[M+NH4]+,15.0,test,C=C(C)C(O)C(O)c1c(OC)ccc2ccc(=O)oc12 +513476,C=C(C)C(O)C(O)c1c2oc(=O)ccc2ccc1OC,294.1336,[M+NH4]+,20.0,test,C=C(C)C(O)C(O)c1c(OC)ccc2ccc(=O)oc12 +513477,C=C(C)C(O)C(O)c1c2oc(=O)ccc2ccc1OC,299.08899,[M+Na]+,20.0,test,C=C(C)C(O)C(O)c1c(OC)ccc2ccc(=O)oc12 +513478,C=C(C)C(O)C(O)c1c2oc(=O)ccc2ccc1OC,299.08899,[M+Na]+,20.0,test,C=C(C)C(O)C(O)c1c(OC)ccc2ccc(=O)oc12 +513479,C=C(C)C(O)C(O)c1c2oc(=O)ccc2ccc1OC,299.08899,[M+Na]+,30.0,test,C=C(C)C(O)C(O)c1c(OC)ccc2ccc(=O)oc12 +513480,C=C(C)C(O)C(O)c1c2oc(=O)ccc2ccc1OC,299.08899,[M+Na]+,20.0,test,C=C(C)C(O)C(O)c1c(OC)ccc2ccc(=O)oc12 +513481,COC1=CC(=O)O[C@@H](CCc2cc3c(cc2)OCO3)C1,277.10705,[M+H]+,20.0,test,COC1=CC(=O)O[C@@H](CCc2ccc3c(c2)OCO3)C1 +513482,COC1=CC(=O)O[C@@H](CCc2cc3c(cc2)OCO3)C1,277.10705,[M+H]+,20.0,test,COC1=CC(=O)O[C@@H](CCc2ccc3c(c2)OCO3)C1 +513483,COC1=CC(=O)O[C@@H](CCc2cc3c(cc2)OCO3)C1,277.10705,[M+H]+,60.0,test,COC1=CC(=O)O[C@@H](CCc2ccc3c(c2)OCO3)C1 +513484,COC1=CC(=O)O[C@@H](CCc2cc3c(cc2)OCO3)C1,277.10705,[M+H]+,15.0,test,COC1=CC(=O)O[C@@H](CCc2ccc3c(c2)OCO3)C1 +513485,COC1=CC(=O)O[C@@H](CCc2cc3c(cc2)OCO3)C1,277.10705,[M+H]+,20.0,test,COC1=CC(=O)O[C@@H](CCc2ccc3c(c2)OCO3)C1 +513486,COC1=CC(=O)O[C@@H](CCc2cc3c(cc2)OCO3)C1,277.10705,[M+H]+,60.0,test,COC1=CC(=O)O[C@@H](CCc2ccc3c(c2)OCO3)C1 +513487,COC1=CC(=O)O[C@@H](CCc2cc3c(cc2)OCO3)C1,277.10705,[M+H]+,15.0,test,COC1=CC(=O)O[C@@H](CCc2ccc3c(c2)OCO3)C1 +513488,COC1=CC(=O)O[C@@H](CCc2cc3c(cc2)OCO3)C1,277.10705,[M+H]+,20.0,test,COC1=CC(=O)O[C@@H](CCc2ccc3c(c2)OCO3)C1 +513489,C=C(C)C(O)C(O)c1c2oc(=O)ccc2ccc1OC,259.09649,[M+H-H2O]+,20.0,test,C=C(C)C(O)C(O)c1c(OC)ccc2ccc(=O)oc12 +513490,C=C(C)C(O)C(O)c1c2oc(=O)ccc2ccc1OC,259.09649,[M+H-H2O]+,20.0,test,C=C(C)C(O)C(O)c1c(OC)ccc2ccc(=O)oc12 +513491,C=C(C)C(O)C(O)c1c2oc(=O)ccc2ccc1OC,259.09649,[M+H-H2O]+,60.0,test,C=C(C)C(O)C(O)c1c(OC)ccc2ccc(=O)oc12 +513492,C=C(C)C(O)C(O)c1c2oc(=O)ccc2ccc1OC,259.09649,[M+H-H2O]+,15.0,test,C=C(C)C(O)C(O)c1c(OC)ccc2ccc(=O)oc12 +513493,C=C(C)C(O)C(O)c1c2oc(=O)ccc2ccc1OC,259.09649,[M+H-H2O]+,20.0,test,C=C(C)C(O)C(O)c1c(OC)ccc2ccc(=O)oc12 +513494,C=C(C)C(O)C(O)c1c2oc(=O)ccc2ccc1OC,294.1336,[M+NH4]+,20.0,test,C=C(C)C(O)C(O)c1c(OC)ccc2ccc(=O)oc12 +513495,C=C(C)C(O)C(O)c1c2oc(=O)ccc2ccc1OC,294.1336,[M+NH4]+,20.0,test,C=C(C)C(O)C(O)c1c(OC)ccc2ccc(=O)oc12 +513496,C=C(C)C(O)C(O)c1c2oc(=O)ccc2ccc1OC,294.1336,[M+NH4]+,60.0,test,C=C(C)C(O)C(O)c1c(OC)ccc2ccc(=O)oc12 +513497,C=C(C)C(O)C(O)c1c2oc(=O)ccc2ccc1OC,294.1336,[M+NH4]+,15.0,test,C=C(C)C(O)C(O)c1c(OC)ccc2ccc(=O)oc12 +513498,C=C(C)C(O)C(O)c1c2oc(=O)ccc2ccc1OC,294.1336,[M+NH4]+,20.0,test,C=C(C)C(O)C(O)c1c(OC)ccc2ccc(=O)oc12 +513499,C=C(C)C(O)C(O)c1c2oc(=O)ccc2ccc1OC,299.08899,[M+Na]+,20.0,test,C=C(C)C(O)C(O)c1c(OC)ccc2ccc(=O)oc12 +513500,C=C(C)C(O)C(O)c1c2oc(=O)ccc2ccc1OC,299.08899,[M+Na]+,20.0,test,C=C(C)C(O)C(O)c1c(OC)ccc2ccc(=O)oc12 +513501,C=C(C)C(O)C(O)c1c2oc(=O)ccc2ccc1OC,299.08899,[M+Na]+,30.0,test,C=C(C)C(O)C(O)c1c(OC)ccc2ccc(=O)oc12 +513502,C=C(C)C(O)C(O)c1c2oc(=O)ccc2ccc1OC,299.08899,[M+Na]+,20.0,test,C=C(C)C(O)C(O)c1c(OC)ccc2ccc(=O)oc12 +513503,Cc1cc(=O)c2c(O)c3c(cc2o1)O[C@H](C(C)(C)O)C3,277.10705,[M+H]+,20.0,test,Cc1cc(=O)c2c(O)c3c(cc2o1)O[C@H](C(C)(C)O)C3 +513504,Cc1cc(=O)c2c(O)c3c(cc2o1)O[C@H](C(C)(C)O)C3,277.10705,[M+H]+,20.0,test,Cc1cc(=O)c2c(O)c3c(cc2o1)O[C@H](C(C)(C)O)C3 +513505,Cc1cc(=O)c2c(O)c3c(cc2o1)O[C@H](C(C)(C)O)C3,277.10705,[M+H]+,60.0,test,Cc1cc(=O)c2c(O)c3c(cc2o1)O[C@H](C(C)(C)O)C3 +513506,Cc1cc(=O)c2c(O)c3c(cc2o1)O[C@H](C(C)(C)O)C3,277.10705,[M+H]+,20.0,test,Cc1cc(=O)c2c(O)c3c(cc2o1)O[C@H](C(C)(C)O)C3 +513507,Cc1cc(=O)c2c(O)c3c(cc2o1)O[C@H](C(C)(C)O)C3,277.10705,[M+H]+,45.0,test,Cc1cc(=O)c2c(O)c3c(cc2o1)O[C@H](C(C)(C)O)C3 +513508,Cc1cc(=O)c2c(O)c3c(cc2o1)O[C@H](C(C)(C)O)C3,277.10705,[M+H]+,60.0,test,Cc1cc(=O)c2c(O)c3c(cc2o1)O[C@H](C(C)(C)O)C3 +513509,Cc1cc(=O)c2c(O)c3c(cc2o1)O[C@H](C(C)(C)O)C3,277.10705,[M+H]+,20.0,test,Cc1cc(=O)c2c(O)c3c(cc2o1)O[C@H](C(C)(C)O)C3 +513510,Cc1cc(=O)c2c(O)c3c(cc2o1)O[C@H](C(C)(C)O)C3,277.10705,[M+H]+,45.0,test,Cc1cc(=O)c2c(O)c3c(cc2o1)O[C@H](C(C)(C)O)C3 +513511,Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)[C@@H](O)C3,277.10705,[M+H]+,20.0,test,Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)[C@@H](O)C3 +513512,Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)[C@@H](O)C3,277.10705,[M+H]+,20.0,test,Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)[C@@H](O)C3 +513513,Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)[C@@H](O)C3,277.10705,[M+H]+,45.0,test,Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)[C@@H](O)C3 +513514,Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)[C@@H](O)C3,277.10705,[M+H]+,60.0,test,Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)[C@@H](O)C3 +513515,Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)[C@@H](O)C3,277.10705,[M+H]+,20.0,test,Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)[C@@H](O)C3 +513516,Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)[C@@H](O)C3,277.10705,[M+H]+,20.0,test,Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)[C@@H](O)C3 +513517,Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)[C@@H](O)C3,277.10705,[M+H]+,45.0,test,Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)[C@@H](O)C3 +513518,Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)[C@@H](O)C3,277.10705,[M+H]+,60.0,test,Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)[C@@H](O)C3 +513519,COc1cc2c(C(=O)OC3(C)CC(O)C(O)C=C23)c(O)c1,291.08741,[M-H]-,20.0,test,COc1cc(O)c2c(c1)C1=CC(O)C(O)CC1(C)OC2=O +513520,COc1cc2c(C(=O)OC3(C)CC(O)C(O)C=C23)c(O)c1,291.08741,[M-H]-,20.0,test,COc1cc(O)c2c(c1)C1=CC(O)C(O)CC1(C)OC2=O +513521,COc1cc2c(C(=O)OC3(C)CC(O)C(O)C=C23)c(O)c1,291.08741,[M-H]-,60.0,test,COc1cc(O)c2c(c1)C1=CC(O)C(O)CC1(C)OC2=O +513522,COc1cc2c(C(=O)OC3(C)CC(O)C(O)C=C23)c(O)c1,291.08741,[M-H]-,20.0,test,COc1cc(O)c2c(c1)C1=CC(O)C(O)CC1(C)OC2=O +513523,COc1cc2c(C(=O)OC3(C)CC(O)C(O)C=C23)c(O)c1,291.08741,[M-H]-,45.0,test,COc1cc(O)c2c(c1)C1=CC(O)C(O)CC1(C)OC2=O +513524,COc1cc2c(C(=O)OC3(C)CC(O)C(O)C=C23)c(O)c1,337.09289,[M+FA]-,20.0,test,COc1cc(O)c2c(c1)C1=CC(O)C(O)CC1(C)OC2=O +513525,COc1cc2c(C(=O)OC3(C)CC(O)C(O)C=C23)c(O)c1,337.09289,[M+FA]-,20.0,test,COc1cc(O)c2c(c1)C1=CC(O)C(O)CC1(C)OC2=O +513526,COc1cc2c(C(=O)OC3(C)CC(O)C(O)C=C23)c(O)c1,337.09289,[M+FA]-,60.0,test,COc1cc(O)c2c(c1)C1=CC(O)C(O)CC1(C)OC2=O +513527,COc1cc2c(C(=O)OC3(C)CC(O)C(O)C=C23)c(O)c1,337.09289,[M+FA]-,15.0,test,COc1cc(O)c2c(c1)C1=CC(O)C(O)CC1(C)OC2=O +513528,COc1cc2c(C(=O)OC3(C)CC(O)C(O)C=C23)c(O)c1,337.09289,[M+FA]-,20.0,test,COc1cc(O)c2c(c1)C1=CC(O)C(O)CC1(C)OC2=O +513529,COc1cc2c(C(=O)O[C@@]3(C)C[C@H](O)[C@@H](O)C=C23)c(O)c1,291.08741,[M-H]-,20.0,test,COc1cc(O)c2c(c1)C1=C[C@H](O)[C@@H](O)C[C@]1(C)OC2=O +513530,COc1cc2c(C(=O)O[C@@]3(C)C[C@H](O)[C@@H](O)C=C23)c(O)c1,291.08741,[M-H]-,20.0,test,COc1cc(O)c2c(c1)C1=C[C@H](O)[C@@H](O)C[C@]1(C)OC2=O +513531,COc1cc2c(C(=O)O[C@@]3(C)C[C@H](O)[C@@H](O)C=C23)c(O)c1,291.08741,[M-H]-,60.0,test,COc1cc(O)c2c(c1)C1=C[C@H](O)[C@@H](O)C[C@]1(C)OC2=O +513532,COc1cc2c(C(=O)O[C@@]3(C)C[C@H](O)[C@@H](O)C=C23)c(O)c1,291.08741,[M-H]-,20.0,test,COc1cc(O)c2c(c1)C1=C[C@H](O)[C@@H](O)C[C@]1(C)OC2=O +513533,COc1cc2c(C(=O)O[C@@]3(C)C[C@H](O)[C@@H](O)C=C23)c(O)c1,291.08741,[M-H]-,45.0,test,COc1cc(O)c2c(c1)C1=C[C@H](O)[C@@H](O)C[C@]1(C)OC2=O +513534,COc1cc2c(C(=O)O[C@@]3(C)C[C@H](O)[C@@H](O)C=C23)c(O)c1,337.09289,[M+FA]-,20.0,test,COc1cc(O)c2c(c1)C1=C[C@H](O)[C@@H](O)C[C@]1(C)OC2=O +513535,COc1cc2c(C(=O)O[C@@]3(C)C[C@H](O)[C@@H](O)C=C23)c(O)c1,337.09289,[M+FA]-,20.0,test,COc1cc(O)c2c(c1)C1=C[C@H](O)[C@@H](O)C[C@]1(C)OC2=O +513536,COc1cc2c(C(=O)O[C@@]3(C)C[C@H](O)[C@@H](O)C=C23)c(O)c1,337.09289,[M+FA]-,60.0,test,COc1cc(O)c2c(c1)C1=C[C@H](O)[C@@H](O)C[C@]1(C)OC2=O +513537,COc1cc2c(C(=O)O[C@@]3(C)C[C@H](O)[C@@H](O)C=C23)c(O)c1,337.09289,[M+FA]-,15.0,test,COc1cc(O)c2c(c1)C1=C[C@H](O)[C@@H](O)C[C@]1(C)OC2=O +513538,COc1cc2c(C(=O)O[C@@]3(C)C[C@H](O)[C@@H](O)C=C23)c(O)c1,337.09289,[M+FA]-,20.0,test,COc1cc(O)c2c(c1)C1=C[C@H](O)[C@@H](O)C[C@]1(C)OC2=O +513539,CC(=O)c1c(O)c(CC2=C(O)C(C)OC2=O)c(O)c(C)c1,291.08741,[M-H]-,20.0,test,CC(=O)c1cc(C)c(O)c(CC2=C(O)C(C)OC2=O)c1O +513540,CC(=O)c1c(O)c(CC2=C(O)C(C)OC2=O)c(O)c(C)c1,291.08741,[M-H]-,20.0,test,CC(=O)c1cc(C)c(O)c(CC2=C(O)C(C)OC2=O)c1O +513541,CC(=O)c1c(O)c(CC2=C(O)C(C)OC2=O)c(O)c(C)c1,291.08741,[M-H]-,60.0,test,CC(=O)c1cc(C)c(O)c(CC2=C(O)C(C)OC2=O)c1O +513542,CC(=O)c1c(O)c(CC2=C(O)C(C)OC2=O)c(O)c(C)c1,291.08741,[M-H]-,30.0,test,CC(=O)c1cc(C)c(O)c(CC2=C(O)C(C)OC2=O)c1O +513543,CC(=O)c1c(O)c(CC2=C(O)C(C)OC2=O)c(O)c(C)c1,291.08741,[M-H]-,20.0,test,CC(=O)c1cc(C)c(O)c(CC2=C(O)C(C)OC2=O)c1O +513544,C=C(C)[C@@H]1[C@H]2OC(=O)[C@@H]1[C@]1(O)C[C@H]3O[C@]34C(=O)O[C@H]2[C@]14C,327.06409,[M+Cl]-,20.0,test,C=C(C)[C@@H]1[C@H]2OC(=O)[C@@H]1[C@]1(O)C[C@H]3O[C@]34C(=O)O[C@H]2[C@]14C +513545,C=C(C)[C@@H]1[C@H]2OC(=O)[C@@H]1[C@]1(O)C[C@H]3O[C@]34C(=O)O[C@H]2[C@]14C,327.06409,[M+Cl]-,20.0,test,C=C(C)[C@@H]1[C@H]2OC(=O)[C@@H]1[C@]1(O)C[C@H]3O[C@]34C(=O)O[C@H]2[C@]14C +513546,C=C(C)[C@@H]1[C@H]2OC(=O)[C@@H]1[C@]1(O)C[C@H]3O[C@]34C(=O)O[C@H]2[C@]14C,327.06409,[M+Cl]-,60.0,test,C=C(C)[C@@H]1[C@H]2OC(=O)[C@@H]1[C@]1(O)C[C@H]3O[C@]34C(=O)O[C@H]2[C@]14C +513547,C=C(C)[C@@H]1[C@H]2OC(=O)[C@@H]1[C@]1(O)C[C@H]3O[C@]34C(=O)O[C@H]2[C@]14C,327.06409,[M+Cl]-,15.0,test,C=C(C)[C@@H]1[C@H]2OC(=O)[C@@H]1[C@]1(O)C[C@H]3O[C@]34C(=O)O[C@H]2[C@]14C +513548,C=C(C)[C@@H]1[C@H]2OC(=O)[C@@H]1[C@]1(O)C[C@H]3O[C@]34C(=O)O[C@H]2[C@]14C,327.06409,[M+Cl]-,20.0,test,C=C(C)[C@@H]1[C@H]2OC(=O)[C@@H]1[C@]1(O)C[C@H]3O[C@]34C(=O)O[C@H]2[C@]14C +513549,C=C(C)[C@@H]1[C@H]2OC(=O)[C@@H]1[C@]1(O)C[C@H]3O[C@]34C(=O)O[C@H]2[C@]14C,337.09289,[M+FA]-,20.0,test,C=C(C)[C@@H]1[C@H]2OC(=O)[C@@H]1[C@]1(O)C[C@H]3O[C@]34C(=O)O[C@H]2[C@]14C +513550,C=C(C)[C@@H]1[C@H]2OC(=O)[C@@H]1[C@]1(O)C[C@H]3O[C@]34C(=O)O[C@H]2[C@]14C,337.09289,[M+FA]-,20.0,test,C=C(C)[C@@H]1[C@H]2OC(=O)[C@@H]1[C@]1(O)C[C@H]3O[C@]34C(=O)O[C@H]2[C@]14C +513551,C=C(C)[C@@H]1[C@H]2OC(=O)[C@@H]1[C@]1(O)C[C@H]3O[C@]34C(=O)O[C@H]2[C@]14C,337.09289,[M+FA]-,60.0,test,C=C(C)[C@@H]1[C@H]2OC(=O)[C@@H]1[C@]1(O)C[C@H]3O[C@]34C(=O)O[C@H]2[C@]14C +513552,C=C(C)[C@@H]1[C@H]2OC(=O)[C@@H]1[C@]1(O)C[C@H]3O[C@]34C(=O)O[C@H]2[C@]14C,337.09289,[M+FA]-,15.0,test,C=C(C)[C@@H]1[C@H]2OC(=O)[C@@H]1[C@]1(O)C[C@H]3O[C@]34C(=O)O[C@H]2[C@]14C +513553,C=C(C)[C@@H]1[C@H]2OC(=O)[C@@H]1[C@]1(O)C[C@H]3O[C@]34C(=O)O[C@H]2[C@]14C,337.09289,[M+FA]-,20.0,test,C=C(C)[C@@H]1[C@H]2OC(=O)[C@@H]1[C@]1(O)C[C@H]3O[C@]34C(=O)O[C@H]2[C@]14C +513554,C=C(C)[C@@H]1[C@H]2OC(=O)[C@@H]1[C@]1(O)C[C@H]3O[C@]34C(=O)O[C@H]2[C@]14C,337.09289,[M+FA]-,15.0,test,C=C(C)[C@@H]1[C@H]2OC(=O)[C@@H]1[C@]1(O)C[C@H]3O[C@]34C(=O)O[C@H]2[C@]14C +513555,C=C(C)[C@@H]1[C@H]2OC(=O)[C@@H]1[C@]1(O)C[C@H]3O[C@]34C(=O)O[C@H]2[C@]14C,337.09289,[M+FA]-,20.0,test,C=C(C)[C@@H]1[C@H]2OC(=O)[C@@H]1[C@]1(O)C[C@H]3O[C@]34C(=O)O[C@H]2[C@]14C +513556,C=C(C)[C@@H]1[C@H]2OC(=O)[C@@H]1[C@]1(O)C[C@H]3O[C@]34C(=O)O[C@H]2[C@]14C,337.09289,[M+FA]-,60.0,test,C=C(C)[C@@H]1[C@H]2OC(=O)[C@@H]1[C@]1(O)C[C@H]3O[C@]34C(=O)O[C@H]2[C@]14C +513557,CC(C)(O)[C@@H]1Cc2c(cc3oc(CO)cc(=O)c3c2O)O1,293.10196,[M+H]+,20.0,test,CC(C)(O)[C@@H]1Cc2c(cc3oc(CO)cc(=O)c3c2O)O1 +513558,CC(C)(O)[C@@H]1Cc2c(cc3oc(CO)cc(=O)c3c2O)O1,293.10196,[M+H]+,20.0,test,CC(C)(O)[C@@H]1Cc2c(cc3oc(CO)cc(=O)c3c2O)O1 +513559,CC(C)(O)[C@@H]1Cc2c(cc3oc(CO)cc(=O)c3c2O)O1,293.10196,[M+H]+,45.0,test,CC(C)(O)[C@@H]1Cc2c(cc3oc(CO)cc(=O)c3c2O)O1 +513560,CC(C)(O)[C@@H]1Cc2c(cc3oc(CO)cc(=O)c3c2O)O1,293.10196,[M+H]+,60.0,test,CC(C)(O)[C@@H]1Cc2c(cc3oc(CO)cc(=O)c3c2O)O1 +513561,CC(C)(O)[C@@H]1Cc2c(cc3oc(CO)cc(=O)c3c2O)O1,293.10196,[M+H]+,20.0,test,CC(C)(O)[C@@H]1Cc2c(cc3oc(CO)cc(=O)c3c2O)O1 +513562,CC(C)(O)[C@@H]1Cc2c(cc3oc(CO)cc(=O)c3c2O)O1,293.10196,[M+H]+,45.0,test,CC(C)(O)[C@@H]1Cc2c(cc3oc(CO)cc(=O)c3c2O)O1 +513563,CC(C)(O)[C@@H]1Cc2c(cc3oc(CO)cc(=O)c3c2O)O1,293.10196,[M+H]+,60.0,test,CC(C)(O)[C@@H]1Cc2c(cc3oc(CO)cc(=O)c3c2O)O1 +513564,CC(C)(O)[C@@H]1Cc2c(cc3oc(CO)cc(=O)c3c2O)O1,293.10196,[M+H]+,20.0,test,CC(C)(O)[C@@H]1Cc2c(cc3oc(CO)cc(=O)c3c2O)O1 +513565,Cc1nc(C)c(CCNCc2cn3ccc(Br)cc3n2)s1,365.04301,[M+H]+,20.0,test,Cc1nc(C)c(CCNCc2cn3ccc(Br)cc3n2)s1 +513566,Cc1nc(C)c(CCNCc2cn3ccc(Br)cc3n2)s1,365.04301,[M+H]+,20.0,test,Cc1nc(C)c(CCNCc2cn3ccc(Br)cc3n2)s1 +513567,Cc1nc(C)c(CCNCc2cn3ccc(Br)cc3n2)s1,365.04301,[M+H]+,60.0,test,Cc1nc(C)c(CCNCc2cn3ccc(Br)cc3n2)s1 +513568,Cc1nc(C)c(CCNCc2cn3ccc(Br)cc3n2)s1,365.04301,[M+H]+,30.0,test,Cc1nc(C)c(CCNCc2cn3ccc(Br)cc3n2)s1 +513569,Cc1nc(C)c(CCNCc2cn3ccc(Br)cc3n2)s1,365.04301,[M+H]+,20.0,test,Cc1nc(C)c(CCNCc2cn3ccc(Br)cc3n2)s1 +513570,Cc1nc(C)c(CCNCc2cn3ccc(Br)cc3n2)s1,365.04301,[M+H]+,60.0,test,Cc1nc(C)c(CCNCc2cn3ccc(Br)cc3n2)s1 +513571,Cc1nc(C)c(CCNCc2cn3ccc(Br)cc3n2)s1,365.04301,[M+H]+,30.0,test,Cc1nc(C)c(CCNCc2cn3ccc(Br)cc3n2)s1 +513572,Cc1nc(C)c(CCNCc2cn3ccc(Br)cc3n2)s1,365.04301,[M+H]+,20.0,test,Cc1nc(C)c(CCNCc2cn3ccc(Br)cc3n2)s1 +513573,CCCC1COC(Cn2cncn2)(c2c(Cl)cc(Cl)cc2)O1,342.07706,[M+H]+,20.0,test,CCCC1COC(Cn2cncn2)(c2ccc(Cl)cc2Cl)O1 +513574,CCCC1COC(Cn2cncn2)(c2c(Cl)cc(Cl)cc2)O1,342.07706,[M+H]+,20.0,test,CCCC1COC(Cn2cncn2)(c2ccc(Cl)cc2Cl)O1 +513575,CCCC1COC(Cn2cncn2)(c2c(Cl)cc(Cl)cc2)O1,342.07706,[M+H]+,60.0,test,CCCC1COC(Cn2cncn2)(c2ccc(Cl)cc2Cl)O1 +513576,CCCC1COC(Cn2cncn2)(c2c(Cl)cc(Cl)cc2)O1,342.07706,[M+H]+,30.0,test,CCCC1COC(Cn2cncn2)(c2ccc(Cl)cc2Cl)O1 +513577,CCCC1COC(Cn2cncn2)(c2c(Cl)cc(Cl)cc2)O1,342.07706,[M+H]+,20.0,test,CCCC1COC(Cn2cncn2)(c2ccc(Cl)cc2Cl)O1 +513578,COCCCNC(=O)Cc1cc(-c2ccc(Cl)cc2)on1,353.09097,[M+FA]-,20.0,test,COCCCNC(=O)Cc1cc(-c2ccc(Cl)cc2)on1 +513579,COCCCNC(=O)Cc1cc(-c2ccc(Cl)cc2)on1,353.09097,[M+FA]-,20.0,test,COCCCNC(=O)Cc1cc(-c2ccc(Cl)cc2)on1 +513580,COCCCNC(=O)Cc1cc(-c2ccc(Cl)cc2)on1,353.09097,[M+FA]-,60.0,test,COCCCNC(=O)Cc1cc(-c2ccc(Cl)cc2)on1 +513581,COCCCNC(=O)Cc1cc(-c2ccc(Cl)cc2)on1,353.09097,[M+FA]-,15.0,test,COCCCNC(=O)Cc1cc(-c2ccc(Cl)cc2)on1 +513582,COCCCNC(=O)Cc1cc(-c2ccc(Cl)cc2)on1,353.09097,[M+FA]-,20.0,test,COCCCNC(=O)Cc1cc(-c2ccc(Cl)cc2)on1 +513583,O=C(NCCC(O)c1ccco1)NCc1ccc(Cl)cc1,307.08549,[M-H]-,20.0,test,O=C(NCCC(O)c1ccco1)NCc1ccc(Cl)cc1 +513584,O=C(NCCC(O)c1ccco1)NCc1ccc(Cl)cc1,307.08549,[M-H]-,20.0,test,O=C(NCCC(O)c1ccco1)NCc1ccc(Cl)cc1 +513585,O=C(NCCC(O)c1ccco1)NCc1ccc(Cl)cc1,307.08549,[M-H]-,60.0,test,O=C(NCCC(O)c1ccco1)NCc1ccc(Cl)cc1 +513586,O=C(NCCC(O)c1ccco1)NCc1ccc(Cl)cc1,307.08549,[M-H]-,30.0,test,O=C(NCCC(O)c1ccco1)NCc1ccc(Cl)cc1 +513587,O=C(NCCC(O)c1ccco1)NCc1ccc(Cl)cc1,307.08549,[M-H]-,20.0,test,O=C(NCCC(O)c1ccco1)NCc1ccc(Cl)cc1 +513588,O=C(NCCC(O)c1ccco1)NCc1ccc(Cl)cc1,353.09097,[M+FA]-,20.0,test,O=C(NCCC(O)c1ccco1)NCc1ccc(Cl)cc1 +513589,O=C(NCCC(O)c1ccco1)NCc1ccc(Cl)cc1,353.09097,[M+FA]-,20.0,test,O=C(NCCC(O)c1ccco1)NCc1ccc(Cl)cc1 +513590,O=C(NCCC(O)c1ccco1)NCc1ccc(Cl)cc1,353.09097,[M+FA]-,60.0,test,O=C(NCCC(O)c1ccco1)NCc1ccc(Cl)cc1 +513591,O=C(NCCC(O)c1ccco1)NCc1ccc(Cl)cc1,353.09097,[M+FA]-,15.0,test,O=C(NCCC(O)c1ccco1)NCc1ccc(Cl)cc1 +513592,O=C(NCCC(O)c1ccco1)NCc1ccc(Cl)cc1,353.09097,[M+FA]-,20.0,test,O=C(NCCC(O)c1ccco1)NCc1ccc(Cl)cc1 +513593,O=C(NCCC(O)c1ccco1)NCc1ccc(Cl)cc1,353.09097,[M+FA]-,15.0,test,O=C(NCCC(O)c1ccco1)NCc1ccc(Cl)cc1 +513594,O=C(NCCC(O)c1ccco1)NCc1ccc(Cl)cc1,353.09097,[M+FA]-,20.0,test,O=C(NCCC(O)c1ccco1)NCc1ccc(Cl)cc1 +513595,O=C(NCCC(O)c1ccco1)NCc1ccc(Cl)cc1,353.09097,[M+FA]-,60.0,test,O=C(NCCC(O)c1ccco1)NCc1ccc(Cl)cc1 +513596,COCCN(Cc1ccoc1)C(=O)Nc1ccccc1Cl,309.10005,[M+H]+,20.0,test,COCCN(Cc1ccoc1)C(=O)Nc1ccccc1Cl +513597,COCCN(Cc1ccoc1)C(=O)Nc1ccccc1Cl,309.10005,[M+H]+,20.0,test,COCCN(Cc1ccoc1)C(=O)Nc1ccccc1Cl +513598,COCCN(Cc1ccoc1)C(=O)Nc1ccccc1Cl,309.10005,[M+H]+,60.0,test,COCCN(Cc1ccoc1)C(=O)Nc1ccccc1Cl +513599,COCCN(Cc1ccoc1)C(=O)Nc1ccccc1Cl,309.10005,[M+H]+,15.0,test,COCCN(Cc1ccoc1)C(=O)Nc1ccccc1Cl +513600,COCCN(Cc1ccoc1)C(=O)Nc1ccccc1Cl,309.10005,[M+H]+,20.0,test,COCCN(Cc1ccoc1)C(=O)Nc1ccccc1Cl +513601,COCC(C)NC(=O)c1c(-c2ccccc2Cl)noc1C,309.10005,[M+H]+,20.0,test,COCC(C)NC(=O)c1c(-c2ccccc2Cl)noc1C +513602,COCC(C)NC(=O)c1c(-c2ccccc2Cl)noc1C,309.10005,[M+H]+,20.0,test,COCC(C)NC(=O)c1c(-c2ccccc2Cl)noc1C +513603,COCC(C)NC(=O)c1c(-c2ccccc2Cl)noc1C,309.10005,[M+H]+,60.0,test,COCC(C)NC(=O)c1c(-c2ccccc2Cl)noc1C +513604,COCC(C)NC(=O)c1c(-c2ccccc2Cl)noc1C,309.10005,[M+H]+,30.0,test,COCC(C)NC(=O)c1c(-c2ccccc2Cl)noc1C +513605,COCC(C)NC(=O)c1c(-c2ccccc2Cl)noc1C,309.10005,[M+H]+,20.0,test,COCC(C)NC(=O)c1c(-c2ccccc2Cl)noc1C +513606,Cc1cc(NC(=O)CCCOc2ccc(Cl)cc2C)no1,309.10005,[M+H]+,20.0,test,Cc1cc(NC(=O)CCCOc2ccc(Cl)cc2C)no1 +513607,Cc1cc(NC(=O)CCCOc2ccc(Cl)cc2C)no1,309.10005,[M+H]+,20.0,test,Cc1cc(NC(=O)CCCOc2ccc(Cl)cc2C)no1 +513608,Cc1cc(NC(=O)CCCOc2ccc(Cl)cc2C)no1,309.10005,[M+H]+,60.0,test,Cc1cc(NC(=O)CCCOc2ccc(Cl)cc2C)no1 +513609,Cc1cc(NC(=O)CCCOc2ccc(Cl)cc2C)no1,309.10005,[M+H]+,15.0,test,Cc1cc(NC(=O)CCCOc2ccc(Cl)cc2C)no1 +513610,Cc1cc(NC(=O)CCCOc2ccc(Cl)cc2C)no1,309.10005,[M+H]+,20.0,test,Cc1cc(NC(=O)CCCOc2ccc(Cl)cc2C)no1 +513611,COCCCNC(=O)Cc1cc(-c2ccc(Cl)cc2)on1,309.10005,[M+H]+,20.0,test,COCCCNC(=O)Cc1cc(-c2ccc(Cl)cc2)on1 +513612,COCCCNC(=O)Cc1cc(-c2ccc(Cl)cc2)on1,309.10005,[M+H]+,20.0,test,COCCCNC(=O)Cc1cc(-c2ccc(Cl)cc2)on1 +513613,COCCCNC(=O)Cc1cc(-c2ccc(Cl)cc2)on1,309.10005,[M+H]+,60.0,test,COCCCNC(=O)Cc1cc(-c2ccc(Cl)cc2)on1 +513614,COCCCNC(=O)Cc1cc(-c2ccc(Cl)cc2)on1,309.10005,[M+H]+,15.0,test,COCCCNC(=O)Cc1cc(-c2ccc(Cl)cc2)on1 +513615,COCCCNC(=O)Cc1cc(-c2ccc(Cl)cc2)on1,309.10005,[M+H]+,20.0,test,COCCCNC(=O)Cc1cc(-c2ccc(Cl)cc2)on1 +513616,COCCCNC(=O)Cc1cc(-c2ccc(Cl)cc2)on1,309.10005,[M+H]+,15.0,test,COCCCNC(=O)Cc1cc(-c2ccc(Cl)cc2)on1 +513617,COCCCNC(=O)Cc1cc(-c2ccc(Cl)cc2)on1,309.10005,[M+H]+,20.0,test,COCCCNC(=O)Cc1cc(-c2ccc(Cl)cc2)on1 +513618,COCCCNC(=O)Cc1cc(-c2ccc(Cl)cc2)on1,309.10005,[M+H]+,60.0,test,COCCCNC(=O)Cc1cc(-c2ccc(Cl)cc2)on1 +513619,O=C(NCCC(O)c1ccco1)NCc1ccc(Cl)cc1,291.08949,[M+H-H2O]+,20.0,test,O=C(NCCC(O)c1ccco1)NCc1ccc(Cl)cc1 +513620,O=C(NCCC(O)c1ccco1)NCc1ccc(Cl)cc1,291.08949,[M+H-H2O]+,20.0,test,O=C(NCCC(O)c1ccco1)NCc1ccc(Cl)cc1 +513621,O=C(NCCC(O)c1ccco1)NCc1ccc(Cl)cc1,291.08949,[M+H-H2O]+,60.0,test,O=C(NCCC(O)c1ccco1)NCc1ccc(Cl)cc1 +513622,O=C(NCCC(O)c1ccco1)NCc1ccc(Cl)cc1,291.08949,[M+H-H2O]+,15.0,test,O=C(NCCC(O)c1ccco1)NCc1ccc(Cl)cc1 +513623,O=C(NCCC(O)c1ccco1)NCc1ccc(Cl)cc1,291.08949,[M+H-H2O]+,20.0,test,O=C(NCCC(O)c1ccco1)NCc1ccc(Cl)cc1 +513624,Cn1c(C(F)F)nc2c1ccc(C(=O)N1CCCS(=O)(=O)CC1)c2,358.10314,[M+H]+,20.0,test,Cn1c(C(F)F)nc2cc(C(=O)N3CCCS(=O)(=O)CC3)ccc21 +513625,Cn1c(C(F)F)nc2c1ccc(C(=O)N1CCCS(=O)(=O)CC1)c2,358.10314,[M+H]+,20.0,test,Cn1c(C(F)F)nc2cc(C(=O)N3CCCS(=O)(=O)CC3)ccc21 +513626,Cn1c(C(F)F)nc2c1ccc(C(=O)N1CCCS(=O)(=O)CC1)c2,358.10314,[M+H]+,60.0,test,Cn1c(C(F)F)nc2cc(C(=O)N3CCCS(=O)(=O)CC3)ccc21 +513627,Cn1c(C(F)F)nc2c1ccc(C(=O)N1CCCS(=O)(=O)CC1)c2,358.10314,[M+H]+,30.0,test,Cn1c(C(F)F)nc2cc(C(=O)N3CCCS(=O)(=O)CC3)ccc21 +513628,Cn1c(C(F)F)nc2c1ccc(C(=O)N1CCCS(=O)(=O)CC1)c2,358.10314,[M+H]+,20.0,test,Cn1c(C(F)F)nc2cc(C(=O)N3CCCS(=O)(=O)CC3)ccc21 +513629,CCOC(=O)c1sc2nc(C(C)(C)C)cc(C(F)(F)F)c2c1N,347.10356,[M+H]+,20.0,test,CCOC(=O)c1sc2nc(C(C)(C)C)cc(C(F)(F)F)c2c1N +513630,CCOC(=O)c1sc2nc(C(C)(C)C)cc(C(F)(F)F)c2c1N,347.10356,[M+H]+,20.0,test,CCOC(=O)c1sc2nc(C(C)(C)C)cc(C(F)(F)F)c2c1N +513631,CCOC(=O)c1sc2nc(C(C)(C)C)cc(C(F)(F)F)c2c1N,347.10356,[M+H]+,45.0,test,CCOC(=O)c1sc2nc(C(C)(C)C)cc(C(F)(F)F)c2c1N +513632,CCOC(=O)c1sc2nc(C(C)(C)C)cc(C(F)(F)F)c2c1N,347.10356,[M+H]+,60.0,test,CCOC(=O)c1sc2nc(C(C)(C)C)cc(C(F)(F)F)c2c1N +513633,CCOC(=O)c1sc2nc(C(C)(C)C)cc(C(F)(F)F)c2c1N,347.10356,[M+H]+,20.0,test,CCOC(=O)c1sc2nc(C(C)(C)C)cc(C(F)(F)F)c2c1N +513634,CC(CN1CCCC1=O)NC(=O)c1ccc(OC(F)(F)F)cc1,329.11185,[M-H]-,20.0,test,CC(CN1CCCC1=O)NC(=O)c1ccc(OC(F)(F)F)cc1 +513635,CC(CN1CCCC1=O)NC(=O)c1ccc(OC(F)(F)F)cc1,329.11185,[M-H]-,60.0,test,CC(CN1CCCC1=O)NC(=O)c1ccc(OC(F)(F)F)cc1 +513636,CC(CN1CCCC1=O)NC(=O)c1ccc(OC(F)(F)F)cc1,329.11185,[M-H]-,20.0,test,CC(CN1CCCC1=O)NC(=O)c1ccc(OC(F)(F)F)cc1 +513637,CC(CN1CCCC1=O)NC(=O)c1ccc(OC(F)(F)F)cc1,329.11185,[M-H]-,45.0,test,CC(CN1CCCC1=O)NC(=O)c1ccc(OC(F)(F)F)cc1 +513638,CC(CN1CCCC1=O)NC(=O)c1ccc(OC(F)(F)F)cc1,331.1264,[M+H]+,20.0,test,CC(CN1CCCC1=O)NC(=O)c1ccc(OC(F)(F)F)cc1 +513639,CC(CN1CCCC1=O)NC(=O)c1ccc(OC(F)(F)F)cc1,331.1264,[M+H]+,20.0,test,CC(CN1CCCC1=O)NC(=O)c1ccc(OC(F)(F)F)cc1 +513640,CC(CN1CCCC1=O)NC(=O)c1ccc(OC(F)(F)F)cc1,331.1264,[M+H]+,60.0,test,CC(CN1CCCC1=O)NC(=O)c1ccc(OC(F)(F)F)cc1 +513641,CC(CN1CCCC1=O)NC(=O)c1ccc(OC(F)(F)F)cc1,331.1264,[M+H]+,30.0,test,CC(CN1CCCC1=O)NC(=O)c1ccc(OC(F)(F)F)cc1 +513642,CC(CN1CCCC1=O)NC(=O)c1ccc(OC(F)(F)F)cc1,331.1264,[M+H]+,20.0,test,CC(CN1CCCC1=O)NC(=O)c1ccc(OC(F)(F)F)cc1 +513643,CC(CN1CCCC1=O)NC(=O)c1ccc(OC(F)(F)F)cc1,331.1264,[M+H]+,60.0,test,CC(CN1CCCC1=O)NC(=O)c1ccc(OC(F)(F)F)cc1 +513644,CC(CN1CCCC1=O)NC(=O)c1ccc(OC(F)(F)F)cc1,331.1264,[M+H]+,30.0,test,CC(CN1CCCC1=O)NC(=O)c1ccc(OC(F)(F)F)cc1 +513645,CC(CN1CCCC1=O)NC(=O)c1ccc(OC(F)(F)F)cc1,331.1264,[M+H]+,20.0,test,CC(CN1CCCC1=O)NC(=O)c1ccc(OC(F)(F)F)cc1 +513646,Cc1noc(CNC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)c1,341.12308,[M-H]-,20.0,test,Cc1cc(CNC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)on1 +513647,Cc1noc(CNC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)c1,341.12308,[M-H]-,20.0,test,Cc1cc(CNC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)on1 +513648,Cc1noc(CNC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)c1,341.12308,[M-H]-,60.0,test,Cc1cc(CNC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)on1 +513649,Cc1noc(CNC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)c1,341.12308,[M-H]-,30.0,test,Cc1cc(CNC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)on1 +513650,Cc1noc(CNC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)c1,341.12308,[M-H]-,20.0,test,Cc1cc(CNC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)on1 +513651,Cc1noc(CNC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)c1,341.12308,[M-H]-,60.0,test,Cc1cc(CNC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)on1 +513652,Cc1noc(CNC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)c1,341.12308,[M-H]-,30.0,test,Cc1cc(CNC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)on1 +513653,Cc1noc(CNC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)c1,341.12308,[M-H]-,20.0,test,Cc1cc(CNC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)on1 +513654,Cc1noc(CNC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)c1,377.09976,[M+Cl]-,15.0,test,Cc1cc(CNC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)on1 +513655,Cc1noc(CNC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)c1,377.09976,[M+Cl]-,20.0,test,Cc1cc(CNC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)on1 +513656,Cc1noc(CNC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)c1,377.09976,[M+Cl]-,15.0,test,Cc1cc(CNC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)on1 +513657,Cc1noc(CNC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)c1,387.12856,[M+FA]-,20.0,test,Cc1cc(CNC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)on1 +513658,Cc1noc(CNC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)c1,387.12856,[M+FA]-,20.0,test,Cc1cc(CNC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)on1 +513659,Cc1noc(CNC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)c1,387.12856,[M+FA]-,60.0,test,Cc1cc(CNC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)on1 +513660,Cc1noc(CNC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)c1,387.12856,[M+FA]-,15.0,test,Cc1cc(CNC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)on1 +513661,Cc1noc(CNC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)c1,387.12856,[M+FA]-,20.0,test,Cc1cc(CNC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)on1 +513662,Cc1noc(CNC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)c1,343.13764,[M+H]+,20.0,test,Cc1cc(CNC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)on1 +513663,Cc1noc(CNC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)c1,343.13764,[M+H]+,20.0,test,Cc1cc(CNC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)on1 +513664,Cc1noc(CNC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)c1,343.13764,[M+H]+,30.0,test,Cc1cc(CNC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)on1 +513665,Cc1noc(CNC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)c1,343.13764,[M+H]+,60.0,test,Cc1cc(CNC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)on1 +513666,Cc1noc(CNC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)c1,343.13764,[M+H]+,15.0,test,Cc1cc(CNC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)on1 +513667,Cc1noc(CNC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)c1,343.13764,[M+H]+,20.0,test,Cc1cc(CNC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)on1 +513668,Cc1noc(CNC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)c1,343.13764,[M+H]+,60.0,test,Cc1cc(CNC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)on1 +513669,Cc1noc(CNC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)c1,343.13764,[M+H]+,20.0,test,Cc1cc(CNC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)on1 +513670,CC(C(=O)NC1(C#N)CCCCC1)n1nc(C(F)(F)F)ccc1=O,341.12308,[M-H]-,20.0,test,CC(C(=O)NC1(C#N)CCCCC1)n1nc(C(F)(F)F)ccc1=O +513671,CC(C(=O)NC1(C#N)CCCCC1)n1nc(C(F)(F)F)ccc1=O,341.12308,[M-H]-,20.0,test,CC(C(=O)NC1(C#N)CCCCC1)n1nc(C(F)(F)F)ccc1=O +513672,CC(C(=O)NC1(C#N)CCCCC1)n1nc(C(F)(F)F)ccc1=O,341.12308,[M-H]-,60.0,test,CC(C(=O)NC1(C#N)CCCCC1)n1nc(C(F)(F)F)ccc1=O +513673,CC(C(=O)NC1(C#N)CCCCC1)n1nc(C(F)(F)F)ccc1=O,341.12308,[M-H]-,15.0,test,CC(C(=O)NC1(C#N)CCCCC1)n1nc(C(F)(F)F)ccc1=O +513674,CC(C(=O)NC1(C#N)CCCCC1)n1nc(C(F)(F)F)ccc1=O,341.12308,[M-H]-,20.0,test,CC(C(=O)NC1(C#N)CCCCC1)n1nc(C(F)(F)F)ccc1=O +513675,CC(C(=O)NC1(C#N)CCCCC1)n1nc(C(F)(F)F)ccc1=O,377.09976,[M+Cl]-,20.0,test,CC(C(=O)NC1(C#N)CCCCC1)n1nc(C(F)(F)F)ccc1=O +513676,CC(C(=O)NC1(C#N)CCCCC1)n1nc(C(F)(F)F)ccc1=O,377.09976,[M+Cl]-,20.0,test,CC(C(=O)NC1(C#N)CCCCC1)n1nc(C(F)(F)F)ccc1=O +513677,CC(C(=O)NC1(C#N)CCCCC1)n1nc(C(F)(F)F)ccc1=O,377.09976,[M+Cl]-,60.0,test,CC(C(=O)NC1(C#N)CCCCC1)n1nc(C(F)(F)F)ccc1=O +513678,CC(C(=O)NC1(C#N)CCCCC1)n1nc(C(F)(F)F)ccc1=O,377.09976,[M+Cl]-,15.0,test,CC(C(=O)NC1(C#N)CCCCC1)n1nc(C(F)(F)F)ccc1=O +513679,CC(C(=O)NC1(C#N)CCCCC1)n1nc(C(F)(F)F)ccc1=O,377.09976,[M+Cl]-,20.0,test,CC(C(=O)NC1(C#N)CCCCC1)n1nc(C(F)(F)F)ccc1=O +513680,CC(C(=O)NC1(C#N)CCCCC1)n1nc(C(F)(F)F)ccc1=O,387.12856,[M+FA]-,20.0,test,CC(C(=O)NC1(C#N)CCCCC1)n1nc(C(F)(F)F)ccc1=O +513681,CC(C(=O)NC1(C#N)CCCCC1)n1nc(C(F)(F)F)ccc1=O,387.12856,[M+FA]-,20.0,test,CC(C(=O)NC1(C#N)CCCCC1)n1nc(C(F)(F)F)ccc1=O +513682,CC(C(=O)NC1(C#N)CCCCC1)n1nc(C(F)(F)F)ccc1=O,387.12856,[M+FA]-,60.0,test,CC(C(=O)NC1(C#N)CCCCC1)n1nc(C(F)(F)F)ccc1=O +513683,CC(C(=O)NC1(C#N)CCCCC1)n1nc(C(F)(F)F)ccc1=O,387.12856,[M+FA]-,15.0,test,CC(C(=O)NC1(C#N)CCCCC1)n1nc(C(F)(F)F)ccc1=O +513684,CC(C(=O)NC1(C#N)CCCCC1)n1nc(C(F)(F)F)ccc1=O,387.12856,[M+FA]-,20.0,test,CC(C(=O)NC1(C#N)CCCCC1)n1nc(C(F)(F)F)ccc1=O +513685,CC(C(=O)NC1(C#N)CCCCC1)n1nc(C(F)(F)F)ccc1=O,343.13764,[M+H]+,20.0,test,CC(C(=O)NC1(C#N)CCCCC1)n1nc(C(F)(F)F)ccc1=O +513686,CC(C(=O)NC1(C#N)CCCCC1)n1nc(C(F)(F)F)ccc1=O,343.13764,[M+H]+,20.0,test,CC(C(=O)NC1(C#N)CCCCC1)n1nc(C(F)(F)F)ccc1=O +513687,CC(C(=O)NC1(C#N)CCCCC1)n1nc(C(F)(F)F)ccc1=O,343.13764,[M+H]+,60.0,test,CC(C(=O)NC1(C#N)CCCCC1)n1nc(C(F)(F)F)ccc1=O +513688,CC(C(=O)NC1(C#N)CCCCC1)n1nc(C(F)(F)F)ccc1=O,343.13764,[M+H]+,15.0,test,CC(C(=O)NC1(C#N)CCCCC1)n1nc(C(F)(F)F)ccc1=O +513689,CC(C(=O)NC1(C#N)CCCCC1)n1nc(C(F)(F)F)ccc1=O,343.13764,[M+H]+,20.0,test,CC(C(=O)NC1(C#N)CCCCC1)n1nc(C(F)(F)F)ccc1=O +513690,CC(C)c1noc(CN2CC(Oc3ccnc(C(F)(F)F)c3)C2)n1,343.13764,[M+H]+,20.0,test,CC(C)c1noc(CN2CC(Oc3ccnc(C(F)(F)F)c3)C2)n1 +513691,CC(C)c1noc(CN2CC(Oc3ccnc(C(F)(F)F)c3)C2)n1,343.13764,[M+H]+,20.0,test,CC(C)c1noc(CN2CC(Oc3ccnc(C(F)(F)F)c3)C2)n1 +513692,CC(C)c1noc(CN2CC(Oc3ccnc(C(F)(F)F)c3)C2)n1,343.13764,[M+H]+,60.0,test,CC(C)c1noc(CN2CC(Oc3ccnc(C(F)(F)F)c3)C2)n1 +513693,CC(C)c1noc(CN2CC(Oc3ccnc(C(F)(F)F)c3)C2)n1,343.13764,[M+H]+,15.0,test,CC(C)c1noc(CN2CC(Oc3ccnc(C(F)(F)F)c3)C2)n1 +513694,CC(C)c1noc(CN2CC(Oc3ccnc(C(F)(F)F)c3)C2)n1,343.13764,[M+H]+,20.0,test,CC(C)c1noc(CN2CC(Oc3ccnc(C(F)(F)F)c3)C2)n1 +513695,CC(C)c1noc(CN2CC(Oc3ccnc(C(F)(F)F)c3)C2)n1,343.13764,[M+H]+,20.0,test,CC(C)c1noc(CN2CC(Oc3ccnc(C(F)(F)F)c3)C2)n1 +513696,CC(C)c1noc(CN2CC(Oc3ccnc(C(F)(F)F)c3)C2)n1,343.13764,[M+H]+,15.0,test,CC(C)c1noc(CN2CC(Oc3ccnc(C(F)(F)F)c3)C2)n1 +513697,CC(C)c1noc(CN2CC(Oc3ccnc(C(F)(F)F)c3)C2)n1,343.13764,[M+H]+,60.0,test,CC(C)c1noc(CN2CC(Oc3ccnc(C(F)(F)F)c3)C2)n1 +513698,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21,321.13574,[M+H]+,20.0,test,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21 +513699,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21,321.13574,[M+H]+,20.0,test,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21 +513700,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21,321.13574,[M+H]+,30.0,test,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21 +513701,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21,321.13574,[M+H]+,60.0,test,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21 +513702,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21,321.13574,[M+H]+,15.0,test,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21 +513703,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21,321.13574,[M+H]+,20.0,test,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21 +513704,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21,321.13574,[M+H]+,60.0,test,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21 +513705,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21,321.13574,[M+H]+,20.0,test,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21 +513706,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21,321.13574,[M+H]+,20.0,test,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21 +513707,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21,321.13574,[M+H]+,20.0,test,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21 +513708,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21,321.13574,[M+H]+,60.0,test,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21 +513709,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21,321.13574,[M+H]+,20.0,test,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21 +513710,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21,321.13574,[M+H]+,45.0,test,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21 +513711,Cc1ncnc(N2CCN(C(=O)c3ccc(=O)n(C)n3)CC2)c1F,333.14698,[M+H]+,20.0,test,Cc1ncnc(N2CCN(C(=O)c3ccc(=O)n(C)n3)CC2)c1F +513712,Cc1ncnc(N2CCN(C(=O)c3ccc(=O)n(C)n3)CC2)c1F,333.14698,[M+H]+,20.0,test,Cc1ncnc(N2CCN(C(=O)c3ccc(=O)n(C)n3)CC2)c1F +513713,Cc1ncnc(N2CCN(C(=O)c3ccc(=O)n(C)n3)CC2)c1F,333.14698,[M+H]+,45.0,test,Cc1ncnc(N2CCN(C(=O)c3ccc(=O)n(C)n3)CC2)c1F +513714,Cc1ncnc(N2CCN(C(=O)c3ccc(=O)n(C)n3)CC2)c1F,333.14698,[M+H]+,60.0,test,Cc1ncnc(N2CCN(C(=O)c3ccc(=O)n(C)n3)CC2)c1F +513715,Cc1ncnc(N2CCN(C(=O)c3ccc(=O)n(C)n3)CC2)c1F,333.14698,[M+H]+,20.0,test,Cc1ncnc(N2CCN(C(=O)c3ccc(=O)n(C)n3)CC2)c1F +513716,O=C1C(N2CCOCC2)=CCCN1c1ccc(I)cc1,385.04075,[M+H]+,20.0,test,O=C1C(N2CCOCC2)=CCCN1c1ccc(I)cc1 +513717,O=C1C(N2CCOCC2)=CCCN1c1ccc(I)cc1,385.04075,[M+H]+,20.0,test,O=C1C(N2CCOCC2)=CCCN1c1ccc(I)cc1 +513718,O=C1C(N2CCOCC2)=CCCN1c1ccc(I)cc1,385.04075,[M+H]+,45.0,test,O=C1C(N2CCOCC2)=CCCN1c1ccc(I)cc1 +513719,O=C1C(N2CCOCC2)=CCCN1c1ccc(I)cc1,385.04075,[M+H]+,60.0,test,O=C1C(N2CCOCC2)=CCCN1c1ccc(I)cc1 +513720,O=C1C(N2CCOCC2)=CCCN1c1ccc(I)cc1,385.04075,[M+H]+,20.0,test,O=C1C(N2CCOCC2)=CCCN1c1ccc(I)cc1 +513721,O=C1C(N2CCOCC2)=CCCN1c1ccc(I)cc1,385.04075,[M+H]+,60.0,test,O=C1C(N2CCOCC2)=CCCN1c1ccc(I)cc1 +513722,O=C1C(N2CCOCC2)=CCCN1c1ccc(I)cc1,385.04075,[M+H]+,45.0,test,O=C1C(N2CCOCC2)=CCCN1c1ccc(I)cc1 +513723,O=C1C(N2CCOCC2)=CCCN1c1ccc(I)cc1,385.04075,[M+H]+,20.0,test,O=C1C(N2CCOCC2)=CCCN1c1ccc(I)cc1 +513724,O=C1C(N2CCOCC2)=CCCN1c1ccc(I)cc1,385.04075,[M+H]+,20.0,test,O=C1C(N2CCOCC2)=CCCN1c1ccc(I)cc1 +513725,O=C1C(N2CCOCC2)=CCCN1c1ccc(I)cc1,385.04075,[M+H]+,20.0,test,O=C1C(N2CCOCC2)=CCCN1c1ccc(I)cc1 +513726,O=C1C(N2CCOCC2)=CCCN1c1ccc(I)cc1,385.04075,[M+H]+,45.0,test,O=C1C(N2CCOCC2)=CCCN1c1ccc(I)cc1 +513727,O=C1C(N2CCOCC2)=CCCN1c1ccc(I)cc1,385.04075,[M+H]+,60.0,test,O=C1C(N2CCOCC2)=CCCN1c1ccc(I)cc1 +513728,O=C1C(N2CCOCC2)=CCCN1c1ccc(I)cc1,385.04075,[M+H]+,20.0,test,O=C1C(N2CCOCC2)=CCCN1c1ccc(I)cc1 +513729,O=C1C(N2CCOCC2)=CCCN1c1ccc(I)cc1,385.04075,[M+H]+,45.0,test,O=C1C(N2CCOCC2)=CCCN1c1ccc(I)cc1 +513730,O=C1C(N2CCOCC2)=CCCN1c1ccc(I)cc1,385.04075,[M+H]+,60.0,test,O=C1C(N2CCOCC2)=CCCN1c1ccc(I)cc1 +513731,O=C1C(N2CCOCC2)=CCCN1c1ccc(I)cc1,385.04075,[M+H]+,20.0,test,O=C1C(N2CCOCC2)=CCCN1c1ccc(I)cc1 +513732,O=C1C(N2CCOCC2)=CCCN1c1ccc(I)cc1,385.04075,[M+H]+,20.0,test,O=C1C(N2CCOCC2)=CCCN1c1ccc(I)cc1 +513733,O=C1C(N2CCOCC2)=CCCN1c1ccc(I)cc1,385.04075,[M+H]+,20.0,test,O=C1C(N2CCOCC2)=CCCN1c1ccc(I)cc1 +513734,O=C1C(N2CCOCC2)=CCCN1c1ccc(I)cc1,385.04075,[M+H]+,45.0,test,O=C1C(N2CCOCC2)=CCCN1c1ccc(I)cc1 +513735,O=C1C(N2CCOCC2)=CCCN1c1ccc(I)cc1,385.04075,[M+H]+,60.0,test,O=C1C(N2CCOCC2)=CCCN1c1ccc(I)cc1 +513736,O=C1C(N2CCOCC2)=CCCN1c1ccc(I)cc1,385.04075,[M+H]+,20.0,test,O=C1C(N2CCOCC2)=CCCN1c1ccc(I)cc1 +513737,O=C1C(N2CCOCC2)=CCCN1c1ccc(I)cc1,385.04075,[M+H]+,60.0,test,O=C1C(N2CCOCC2)=CCCN1c1ccc(I)cc1 +513738,O=C1C(N2CCOCC2)=CCCN1c1ccc(I)cc1,385.04075,[M+H]+,45.0,test,O=C1C(N2CCOCC2)=CCCN1c1ccc(I)cc1 +513739,O=C1C(N2CCOCC2)=CCCN1c1ccc(I)cc1,385.04075,[M+H]+,20.0,test,O=C1C(N2CCOCC2)=CCCN1c1ccc(I)cc1 +513740,Cc1c(C)c(-n2cnnn2)c(C(=O)NCCn2ccnc2)cc1,312.15673,[M+H]+,20.0,test,Cc1ccc(C(=O)NCCn2ccnc2)c(-n2cnnn2)c1C +513741,Cc1c(C)c(-n2cnnn2)c(C(=O)NCCn2ccnc2)cc1,312.15673,[M+H]+,20.0,test,Cc1ccc(C(=O)NCCn2ccnc2)c(-n2cnnn2)c1C +513742,Cc1c(C)c(-n2cnnn2)c(C(=O)NCCn2ccnc2)cc1,312.15673,[M+H]+,60.0,test,Cc1ccc(C(=O)NCCn2ccnc2)c(-n2cnnn2)c1C +513743,Cc1c(C)c(-n2cnnn2)c(C(=O)NCCn2ccnc2)cc1,312.15673,[M+H]+,30.0,test,Cc1ccc(C(=O)NCCn2ccnc2)c(-n2cnnn2)c1C +513744,Cc1c(C)c(-n2cnnn2)c(C(=O)NCCn2ccnc2)cc1,312.15673,[M+H]+,20.0,test,Cc1ccc(C(=O)NCCn2ccnc2)c(-n2cnnn2)c1C +513745,Cc1c(C)c(-n2cnnn2)c(C(=O)NCCn2ccnc2)cc1,312.15673,[M+H]+,60.0,test,Cc1ccc(C(=O)NCCn2ccnc2)c(-n2cnnn2)c1C +513746,Cc1c(C)c(-n2cnnn2)c(C(=O)NCCn2ccnc2)cc1,312.15673,[M+H]+,30.0,test,Cc1ccc(C(=O)NCCn2ccnc2)c(-n2cnnn2)c1C +513747,Cc1c(C)c(-n2cnnn2)c(C(=O)NCCn2ccnc2)cc1,312.15673,[M+H]+,20.0,test,Cc1ccc(C(=O)NCCn2ccnc2)c(-n2cnnn2)c1C +513748,Cc1ccc(C(=O)NCCn2ccnc2)c(-n2cnnn2)c1C,346.11886,[M+Cl]-,20.0,test,Cc1ccc(C(=O)NCCn2ccnc2)c(-n2cnnn2)c1C +513749,Cc1ccc(C(=O)NCCn2ccnc2)c(-n2cnnn2)c1C,346.11886,[M+Cl]-,60.0,test,Cc1ccc(C(=O)NCCn2ccnc2)c(-n2cnnn2)c1C +513750,Cc1ccc(C(=O)NCCn2ccnc2)c(-n2cnnn2)c1C,346.11886,[M+Cl]-,15.0,test,Cc1ccc(C(=O)NCCn2ccnc2)c(-n2cnnn2)c1C +513751,Cc1ccc(C(=O)NCCn2ccnc2)c(-n2cnnn2)c1C,346.11886,[M+Cl]-,20.0,test,Cc1ccc(C(=O)NCCn2ccnc2)c(-n2cnnn2)c1C +513752,Cc1ccc(C(=O)NCCn2ccnc2)c(-n2cnnn2)c1C,356.14766,[M+FA]-,20.0,test,Cc1ccc(C(=O)NCCn2ccnc2)c(-n2cnnn2)c1C +513753,Cc1ccc(C(=O)NCCn2ccnc2)c(-n2cnnn2)c1C,356.14766,[M+FA]-,20.0,test,Cc1ccc(C(=O)NCCn2ccnc2)c(-n2cnnn2)c1C +513754,Cc1ccc(C(=O)NCCn2ccnc2)c(-n2cnnn2)c1C,356.14766,[M+FA]-,60.0,test,Cc1ccc(C(=O)NCCn2ccnc2)c(-n2cnnn2)c1C +513755,Cc1ccc(C(=O)NCCn2ccnc2)c(-n2cnnn2)c1C,356.14766,[M+FA]-,15.0,test,Cc1ccc(C(=O)NCCn2ccnc2)c(-n2cnnn2)c1C +513756,Cc1ccc(C(=O)NCCn2ccnc2)c(-n2cnnn2)c1C,356.14766,[M+FA]-,20.0,test,Cc1ccc(C(=O)NCCn2ccnc2)c(-n2cnnn2)c1C +513757,COc1ccnc(N2CCN(c3ncnc4[nH]ccc34)CC2)n1,312.15673,[M+H]+,20.0,test,COc1ccnc(N2CCN(c3ncnc4[nH]ccc34)CC2)n1 +513758,COc1ccnc(N2CCN(c3ncnc4[nH]ccc34)CC2)n1,312.15673,[M+H]+,20.0,test,COc1ccnc(N2CCN(c3ncnc4[nH]ccc34)CC2)n1 +513759,COc1ccnc(N2CCN(c3ncnc4[nH]ccc34)CC2)n1,312.15673,[M+H]+,45.0,test,COc1ccnc(N2CCN(c3ncnc4[nH]ccc34)CC2)n1 +513760,COc1ccnc(N2CCN(c3ncnc4[nH]ccc34)CC2)n1,312.15673,[M+H]+,60.0,test,COc1ccnc(N2CCN(c3ncnc4[nH]ccc34)CC2)n1 +513761,COc1ccnc(N2CCN(c3ncnc4[nH]ccc34)CC2)n1,312.15673,[M+H]+,20.0,test,COc1ccnc(N2CCN(c3ncnc4[nH]ccc34)CC2)n1 +513762,COc1ccnc(N2CCN(c3ncnc4[nH]ccc34)CC2)n1,312.15673,[M+H]+,45.0,test,COc1ccnc(N2CCN(c3ncnc4[nH]ccc34)CC2)n1 +513763,COc1ccnc(N2CCN(c3ncnc4[nH]ccc34)CC2)n1,312.15673,[M+H]+,60.0,test,COc1ccnc(N2CCN(c3ncnc4[nH]ccc34)CC2)n1 +513764,COc1ccnc(N2CCN(c3ncnc4[nH]ccc34)CC2)n1,312.15673,[M+H]+,20.0,test,COc1ccnc(N2CCN(c3ncnc4[nH]ccc34)CC2)n1 +513765,Cc1cc(C)n(CCNC(=O)c2nnn(-c3ccccc3)n2)n1,312.15673,[M+H]+,20.0,test,Cc1cc(C)n(CCNC(=O)c2nnn(-c3ccccc3)n2)n1 +513766,Cc1cc(C)n(CCNC(=O)c2nnn(-c3ccccc3)n2)n1,312.15673,[M+H]+,20.0,test,Cc1cc(C)n(CCNC(=O)c2nnn(-c3ccccc3)n2)n1 +513767,Cc1cc(C)n(CCNC(=O)c2nnn(-c3ccccc3)n2)n1,312.15673,[M+H]+,30.0,test,Cc1cc(C)n(CCNC(=O)c2nnn(-c3ccccc3)n2)n1 +513768,Cc1cc(C)n(CCNC(=O)c2nnn(-c3ccccc3)n2)n1,312.15673,[M+H]+,60.0,test,Cc1cc(C)n(CCNC(=O)c2nnn(-c3ccccc3)n2)n1 +513769,Cc1cc(C)n(CCNC(=O)c2nnn(-c3ccccc3)n2)n1,312.15673,[M+H]+,15.0,test,Cc1cc(C)n(CCNC(=O)c2nnn(-c3ccccc3)n2)n1 +513770,Cc1cc(C)n(CCNC(=O)c2nnn(-c3ccccc3)n2)n1,312.15673,[M+H]+,20.0,test,Cc1cc(C)n(CCNC(=O)c2nnn(-c3ccccc3)n2)n1 +513771,Cc1cc(C)n(CCNC(=O)c2nnn(-c3ccccc3)n2)n1,312.15673,[M+H]+,20.0,test,Cc1cc(C)n(CCNC(=O)c2nnn(-c3ccccc3)n2)n1 +513772,Cc1cc(C)n(CCNC(=O)c2nnn(-c3ccccc3)n2)n1,312.15673,[M+H]+,60.0,test,Cc1cc(C)n(CCNC(=O)c2nnn(-c3ccccc3)n2)n1 +513773,COc1cc(N2CCN(c3ccn4nccc4n3)CC2)ncn1,312.15673,[M+H]+,20.0,test,COc1cc(N2CCN(c3ccn4nccc4n3)CC2)ncn1 +513774,COc1cc(N2CCN(c3ccn4nccc4n3)CC2)ncn1,312.15673,[M+H]+,20.0,test,COc1cc(N2CCN(c3ccn4nccc4n3)CC2)ncn1 +513775,COc1cc(N2CCN(c3ccn4nccc4n3)CC2)ncn1,312.15673,[M+H]+,45.0,test,COc1cc(N2CCN(c3ccn4nccc4n3)CC2)ncn1 +513776,COc1cc(N2CCN(c3ccn4nccc4n3)CC2)ncn1,312.15673,[M+H]+,60.0,test,COc1cc(N2CCN(c3ccn4nccc4n3)CC2)ncn1 +513777,COc1cc(N2CCN(c3ccn4nccc4n3)CC2)ncn1,312.15673,[M+H]+,20.0,test,COc1cc(N2CCN(c3ccn4nccc4n3)CC2)ncn1 +513778,COc1cc(N2CCN(c3ccn4nccc4n3)CC2)ncn1,312.15673,[M+H]+,60.0,test,COc1cc(N2CCN(c3ccn4nccc4n3)CC2)ncn1 +513779,COc1cc(N2CCN(c3ccn4nccc4n3)CC2)ncn1,312.15673,[M+H]+,45.0,test,COc1cc(N2CCN(c3ccn4nccc4n3)CC2)ncn1 +513780,COc1cc(N2CCN(c3ccn4nccc4n3)CC2)ncn1,312.15673,[M+H]+,20.0,test,COc1cc(N2CCN(c3ccn4nccc4n3)CC2)ncn1 +513781,Cc1cc(C(=O)N(C)C2CN(c3nccnc3C#N)C2)nn1C,312.15673,[M+H]+,20.0,test,Cc1cc(C(=O)N(C)C2CN(c3nccnc3C#N)C2)nn1C +513782,Cc1cc(C(=O)N(C)C2CN(c3nccnc3C#N)C2)nn1C,312.15673,[M+H]+,20.0,test,Cc1cc(C(=O)N(C)C2CN(c3nccnc3C#N)C2)nn1C +513783,Cc1cc(C(=O)N(C)C2CN(c3nccnc3C#N)C2)nn1C,312.15673,[M+H]+,45.0,test,Cc1cc(C(=O)N(C)C2CN(c3nccnc3C#N)C2)nn1C +513784,Cc1cc(C(=O)N(C)C2CN(c3nccnc3C#N)C2)nn1C,312.15673,[M+H]+,60.0,test,Cc1cc(C(=O)N(C)C2CN(c3nccnc3C#N)C2)nn1C +513785,Cc1cc(C(=O)N(C)C2CN(c3nccnc3C#N)C2)nn1C,312.15673,[M+H]+,20.0,test,Cc1cc(C(=O)N(C)C2CN(c3nccnc3C#N)C2)nn1C +513786,Cc1cc(C(=O)N(C)C2CN(c3nccnc3C#N)C2)nn1C,312.15673,[M+H]+,45.0,test,Cc1cc(C(=O)N(C)C2CN(c3nccnc3C#N)C2)nn1C +513787,Cc1cc(C(=O)N(C)C2CN(c3nccnc3C#N)C2)nn1C,312.15673,[M+H]+,60.0,test,Cc1cc(C(=O)N(C)C2CN(c3nccnc3C#N)C2)nn1C +513788,Cc1cc(C(=O)N(C)C2CN(c3nccnc3C#N)C2)nn1C,312.15673,[M+H]+,20.0,test,Cc1cc(C(=O)N(C)C2CN(c3nccnc3C#N)C2)nn1C +513789,Cc1ccc(C(=O)NCCn2ccnc2)c(-n2cnnn2)c1C,312.15673,[M+H]+,20.0,test,Cc1ccc(C(=O)NCCn2ccnc2)c(-n2cnnn2)c1C +513790,Cc1ccc(C(=O)NCCn2ccnc2)c(-n2cnnn2)c1C,312.15673,[M+H]+,20.0,test,Cc1ccc(C(=O)NCCn2ccnc2)c(-n2cnnn2)c1C +513791,Cc1ccc(C(=O)NCCn2ccnc2)c(-n2cnnn2)c1C,312.15673,[M+H]+,30.0,test,Cc1ccc(C(=O)NCCn2ccnc2)c(-n2cnnn2)c1C +513792,Cc1ccc(C(=O)NCCn2ccnc2)c(-n2cnnn2)c1C,312.15673,[M+H]+,60.0,test,Cc1ccc(C(=O)NCCn2ccnc2)c(-n2cnnn2)c1C +513793,Cc1ccc(C(=O)NCCn2ccnc2)c(-n2cnnn2)c1C,312.15673,[M+H]+,15.0,test,Cc1ccc(C(=O)NCCn2ccnc2)c(-n2cnnn2)c1C +513794,Cc1ccc(C(=O)NCCn2ccnc2)c(-n2cnnn2)c1C,312.15673,[M+H]+,20.0,test,Cc1ccc(C(=O)NCCn2ccnc2)c(-n2cnnn2)c1C +513795,Cc1ccc(C(=O)NCCn2ccnc2)c(-n2cnnn2)c1C,312.15673,[M+H]+,20.0,test,Cc1ccc(C(=O)NCCn2ccnc2)c(-n2cnnn2)c1C +513796,Cc1ccc(C(=O)NCCn2ccnc2)c(-n2cnnn2)c1C,312.15673,[M+H]+,60.0,test,Cc1ccc(C(=O)NCCn2ccnc2)c(-n2cnnn2)c1C +513797,CO[C@@]1(NC(=O)CSCC#N)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21,472.05261,[M+H]+,20.0,test,CO[C@@]1(NC(=O)CSCC#N)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21 +513798,CO[C@@]1(NC(=O)CSCC#N)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21,472.05261,[M+H]+,20.0,test,CO[C@@]1(NC(=O)CSCC#N)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21 +513799,CO[C@@]1(NC(=O)CSCC#N)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21,472.05261,[M+H]+,60.0,test,CO[C@@]1(NC(=O)CSCC#N)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21 +513800,CO[C@@]1(NC(=O)CSCC#N)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21,472.05261,[M+H]+,15.0,test,CO[C@@]1(NC(=O)CSCC#N)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21 +513801,CO[C@@]1(NC(=O)CSCC#N)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21,472.05261,[M+H]+,20.0,test,CO[C@@]1(NC(=O)CSCC#N)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21 +513802,O=C(NCCC1=CCCCC1)c1ccccc1Br,308.06445,[M+H]+,20.0,test,O=C(NCCC1=CCCCC1)c1ccccc1Br +513803,O=C(NCCC1=CCCCC1)c1ccccc1Br,308.06445,[M+H]+,20.0,test,O=C(NCCC1=CCCCC1)c1ccccc1Br +513804,O=C(NCCC1=CCCCC1)c1ccccc1Br,308.06445,[M+H]+,60.0,test,O=C(NCCC1=CCCCC1)c1ccccc1Br +513805,O=C(NCCC1=CCCCC1)c1ccccc1Br,308.06445,[M+H]+,30.0,test,O=C(NCCC1=CCCCC1)c1ccccc1Br +513806,O=C(NCCC1=CCCCC1)c1ccccc1Br,308.06445,[M+H]+,20.0,test,O=C(NCCC1=CCCCC1)c1ccccc1Br +513807,O=C(NCCC1=CCCCC1)c1ccccc1Br,308.06445,[M+H]+,30.0,test,O=C(NCCC1=CCCCC1)c1ccccc1Br +513808,O=C(NCCC1=CCCCC1)c1ccccc1Br,308.06445,[M+H]+,60.0,test,O=C(NCCC1=CCCCC1)c1ccccc1Br +513809,O=C(NCCC1=CCCCC1)c1ccccc1Br,308.06445,[M+H]+,20.0,test,O=C(NCCC1=CCCCC1)c1ccccc1Br +513810,O=C(NS(=O)(=O)CCc1cc(Cl)ccc1)C(F)(F)C1CCOCC1,380.05404,[M-H]-,20.0,test,O=C(NS(=O)(=O)CCc1cccc(Cl)c1)C(F)(F)C1CCOCC1 +513811,O=C(NS(=O)(=O)CCc1cc(Cl)ccc1)C(F)(F)C1CCOCC1,380.05404,[M-H]-,20.0,test,O=C(NS(=O)(=O)CCc1cccc(Cl)c1)C(F)(F)C1CCOCC1 +513812,O=C(NS(=O)(=O)CCc1cc(Cl)ccc1)C(F)(F)C1CCOCC1,380.05404,[M-H]-,60.0,test,O=C(NS(=O)(=O)CCc1cccc(Cl)c1)C(F)(F)C1CCOCC1 +513813,O=C(NS(=O)(=O)CCc1cc(Cl)ccc1)C(F)(F)C1CCOCC1,380.05404,[M-H]-,20.0,test,O=C(NS(=O)(=O)CCc1cccc(Cl)c1)C(F)(F)C1CCOCC1 +513814,O=C(NS(=O)(=O)CCc1cc(Cl)ccc1)C(F)(F)C1CCOCC1,380.05404,[M-H]-,45.0,test,O=C(NS(=O)(=O)CCc1cccc(Cl)c1)C(F)(F)C1CCOCC1 +513815,O=C(NC1CC1)C1CN(Cc2c(F)cccc2Cl)CCO1,313.11136,[M+H]+,20.0,test,O=C(NC1CC1)C1CN(Cc2c(F)cccc2Cl)CCO1 +513816,O=C(NC1CC1)C1CN(Cc2c(F)cccc2Cl)CCO1,313.11136,[M+H]+,20.0,test,O=C(NC1CC1)C1CN(Cc2c(F)cccc2Cl)CCO1 +513817,O=C(NC1CC1)C1CN(Cc2c(F)cccc2Cl)CCO1,313.11136,[M+H]+,60.0,test,O=C(NC1CC1)C1CN(Cc2c(F)cccc2Cl)CCO1 +513818,O=C(NC1CC1)C1CN(Cc2c(F)cccc2Cl)CCO1,313.11136,[M+H]+,30.0,test,O=C(NC1CC1)C1CN(Cc2c(F)cccc2Cl)CCO1 +513819,O=C(NC1CC1)C1CN(Cc2c(F)cccc2Cl)CCO1,313.11136,[M+H]+,20.0,test,O=C(NC1CC1)C1CN(Cc2c(F)cccc2Cl)CCO1 +513820,O=C(NC1CC1)C1CN(Cc2c(F)cccc2Cl)CCO1,313.11136,[M+H]+,45.0,test,O=C(NC1CC1)C1CN(Cc2c(F)cccc2Cl)CCO1 +513821,O=C(NC1CC1)C1CN(Cc2c(F)cccc2Cl)CCO1,313.11136,[M+H]+,60.0,test,O=C(NC1CC1)C1CN(Cc2c(F)cccc2Cl)CCO1 +513822,O=C(NC1CC1)C1CN(Cc2c(F)cccc2Cl)CCO1,313.11136,[M+H]+,20.0,test,O=C(NC1CC1)C1CN(Cc2c(F)cccc2Cl)CCO1 +513823,CC1(C)O[C@H]2[C@H](n3ccc4c3ncnc4Cl)O[C@H](CO)[C@@]2(C)O1,340.10586,[M+H]+,20.0,test,CC1(C)O[C@H]2[C@H](n3ccc4c(Cl)ncnc43)O[C@H](CO)[C@@]2(C)O1 +513824,CC1(C)O[C@H]2[C@H](n3ccc4c3ncnc4Cl)O[C@H](CO)[C@@]2(C)O1,340.10586,[M+H]+,20.0,test,CC1(C)O[C@H]2[C@H](n3ccc4c(Cl)ncnc43)O[C@H](CO)[C@@]2(C)O1 +513825,CC1(C)O[C@H]2[C@H](n3ccc4c3ncnc4Cl)O[C@H](CO)[C@@]2(C)O1,340.10586,[M+H]+,60.0,test,CC1(C)O[C@H]2[C@H](n3ccc4c(Cl)ncnc43)O[C@H](CO)[C@@]2(C)O1 +513826,CC1(C)O[C@H]2[C@H](n3ccc4c3ncnc4Cl)O[C@H](CO)[C@@]2(C)O1,340.10586,[M+H]+,30.0,test,CC1(C)O[C@H]2[C@H](n3ccc4c(Cl)ncnc43)O[C@H](CO)[C@@]2(C)O1 +513827,CC1(C)O[C@H]2[C@H](n3ccc4c3ncnc4Cl)O[C@H](CO)[C@@]2(C)O1,340.10586,[M+H]+,20.0,test,CC1(C)O[C@H]2[C@H](n3ccc4c(Cl)ncnc43)O[C@H](CO)[C@@]2(C)O1 +513828,CC1(C)O[C@H]2[C@H](n3ccc4c(Cl)ncnc43)O[C@H](CO)[C@@]2(C)O1,340.10586,[M+H]+,20.0,test,CC1(C)O[C@H]2[C@H](n3ccc4c(Cl)ncnc43)O[C@H](CO)[C@@]2(C)O1 +513829,CC1(C)O[C@H]2[C@H](n3ccc4c(Cl)ncnc43)O[C@H](CO)[C@@]2(C)O1,340.10586,[M+H]+,20.0,test,CC1(C)O[C@H]2[C@H](n3ccc4c(Cl)ncnc43)O[C@H](CO)[C@@]2(C)O1 +513830,CC1(C)O[C@H]2[C@H](n3ccc4c(Cl)ncnc43)O[C@H](CO)[C@@]2(C)O1,340.10586,[M+H]+,60.0,test,CC1(C)O[C@H]2[C@H](n3ccc4c(Cl)ncnc43)O[C@H](CO)[C@@]2(C)O1 +513831,CC1(C)O[C@H]2[C@H](n3ccc4c(Cl)ncnc43)O[C@H](CO)[C@@]2(C)O1,340.10586,[M+H]+,15.0,test,CC1(C)O[C@H]2[C@H](n3ccc4c(Cl)ncnc43)O[C@H](CO)[C@@]2(C)O1 +513832,CC1(C)O[C@H]2[C@H](n3ccc4c(Cl)ncnc43)O[C@H](CO)[C@@]2(C)O1,340.10586,[M+H]+,20.0,test,CC1(C)O[C@H]2[C@H](n3ccc4c(Cl)ncnc43)O[C@H](CO)[C@@]2(C)O1 +513833,COC(=O)CSC1CCN(C(=O)Cc2ccccc2Cl)C1,328.07687,[M+H]+,20.0,test,COC(=O)CSC1CCN(C(=O)Cc2ccccc2Cl)C1 +513834,COC(=O)CSC1CCN(C(=O)Cc2ccccc2Cl)C1,328.07687,[M+H]+,20.0,test,COC(=O)CSC1CCN(C(=O)Cc2ccccc2Cl)C1 +513835,COC(=O)CSC1CCN(C(=O)Cc2ccccc2Cl)C1,328.07687,[M+H]+,60.0,test,COC(=O)CSC1CCN(C(=O)Cc2ccccc2Cl)C1 +513836,COC(=O)CSC1CCN(C(=O)Cc2ccccc2Cl)C1,328.07687,[M+H]+,30.0,test,COC(=O)CSC1CCN(C(=O)Cc2ccccc2Cl)C1 +513837,COC(=O)CSC1CCN(C(=O)Cc2ccccc2Cl)C1,328.07687,[M+H]+,20.0,test,COC(=O)CSC1CCN(C(=O)Cc2ccccc2Cl)C1 +513838,CN(C)C(CNS(=O)(=O)Cc1cc(F)ccc1F)c1ccco1,345.1079,[M+H]+,20.0,test,CN(C)C(CNS(=O)(=O)Cc1cc(F)ccc1F)c1ccco1 +513839,CN(C)C(CNS(=O)(=O)Cc1cc(F)ccc1F)c1ccco1,345.1079,[M+H]+,20.0,test,CN(C)C(CNS(=O)(=O)Cc1cc(F)ccc1F)c1ccco1 +513840,CN(C)C(CNS(=O)(=O)Cc1cc(F)ccc1F)c1ccco1,345.1079,[M+H]+,60.0,test,CN(C)C(CNS(=O)(=O)Cc1cc(F)ccc1F)c1ccco1 +513841,CN(C)C(CNS(=O)(=O)Cc1cc(F)ccc1F)c1ccco1,345.1079,[M+H]+,15.0,test,CN(C)C(CNS(=O)(=O)Cc1cc(F)ccc1F)c1ccco1 +513842,CN(C)C(CNS(=O)(=O)Cc1cc(F)ccc1F)c1ccco1,345.1079,[M+H]+,20.0,test,CN(C)C(CNS(=O)(=O)Cc1cc(F)ccc1F)c1ccco1 +513843,CN(C)C(CNS(=O)(=O)Cc1cc(F)ccc1F)c1ccco1,345.1079,[M+H]+,60.0,test,CN(C)C(CNS(=O)(=O)Cc1cc(F)ccc1F)c1ccco1 +513844,CN(C)C(CNS(=O)(=O)Cc1cc(F)ccc1F)c1ccco1,345.1079,[M+H]+,15.0,test,CN(C)C(CNS(=O)(=O)Cc1cc(F)ccc1F)c1ccco1 +513845,CN(C)C(CNS(=O)(=O)Cc1cc(F)ccc1F)c1ccco1,345.1079,[M+H]+,20.0,test,CN(C)C(CNS(=O)(=O)Cc1cc(F)ccc1F)c1ccco1 +513846,OC1CC2CCC(C1)N2Cc1ccc(OC(F)(F)F)cc1,302.13624,[M+H]+,20.0,test,OC1CC2CCC(C1)N2Cc1ccc(OC(F)(F)F)cc1 +513847,OC1CC2CCC(C1)N2Cc1ccc(OC(F)(F)F)cc1,302.13624,[M+H]+,20.0,test,OC1CC2CCC(C1)N2Cc1ccc(OC(F)(F)F)cc1 +513848,OC1CC2CCC(C1)N2Cc1ccc(OC(F)(F)F)cc1,302.13624,[M+H]+,60.0,test,OC1CC2CCC(C1)N2Cc1ccc(OC(F)(F)F)cc1 +513849,OC1CC2CCC(C1)N2Cc1ccc(OC(F)(F)F)cc1,302.13624,[M+H]+,20.0,test,OC1CC2CCC(C1)N2Cc1ccc(OC(F)(F)F)cc1 +513850,OC1CC2CCC(C1)N2Cc1ccc(OC(F)(F)F)cc1,302.13624,[M+H]+,45.0,test,OC1CC2CCC(C1)N2Cc1ccc(OC(F)(F)F)cc1 +513851,CC1(CNC(=O)c2cccc(C(F)(F)F)c2)CCOCC1,300.12169,[M-H]-,20.0,test,CC1(CNC(=O)c2cccc(C(F)(F)F)c2)CCOCC1 +513852,CC1(CNC(=O)c2cccc(C(F)(F)F)c2)CCOCC1,300.12169,[M-H]-,20.0,test,CC1(CNC(=O)c2cccc(C(F)(F)F)c2)CCOCC1 +513853,CC1(CNC(=O)c2cccc(C(F)(F)F)c2)CCOCC1,300.12169,[M-H]-,45.0,test,CC1(CNC(=O)c2cccc(C(F)(F)F)c2)CCOCC1 +513854,CC1(CNC(=O)c2cccc(C(F)(F)F)c2)CCOCC1,300.12169,[M-H]-,60.0,test,CC1(CNC(=O)c2cccc(C(F)(F)F)c2)CCOCC1 +513855,CC1(CNC(=O)c2cccc(C(F)(F)F)c2)CCOCC1,300.12169,[M-H]-,20.0,test,CC1(CNC(=O)c2cccc(C(F)(F)F)c2)CCOCC1 +513856,CC1(CNC(=O)c2cccc(C(F)(F)F)c2)CCOCC1,300.12169,[M-H]-,20.0,test,CC1(CNC(=O)c2cccc(C(F)(F)F)c2)CCOCC1 +513857,CC1(CNC(=O)c2cccc(C(F)(F)F)c2)CCOCC1,300.12169,[M-H]-,45.0,test,CC1(CNC(=O)c2cccc(C(F)(F)F)c2)CCOCC1 +513858,CC1(CNC(=O)c2cccc(C(F)(F)F)c2)CCOCC1,300.12169,[M-H]-,60.0,test,CC1(CNC(=O)c2cccc(C(F)(F)F)c2)CCOCC1 +513859,CC1(CNC(=O)c2cccc(C(F)(F)F)c2)CCOCC1,336.09836,[M+Cl]-,20.0,test,CC1(CNC(=O)c2cccc(C(F)(F)F)c2)CCOCC1 +513860,CC1(CNC(=O)c2cccc(C(F)(F)F)c2)CCOCC1,346.12717,[M+FA]-,20.0,test,CC1(CNC(=O)c2cccc(C(F)(F)F)c2)CCOCC1 +513861,CC1(CNC(=O)c2cccc(C(F)(F)F)c2)CCOCC1,346.12717,[M+FA]-,20.0,test,CC1(CNC(=O)c2cccc(C(F)(F)F)c2)CCOCC1 +513862,CC1(CNC(=O)c2cccc(C(F)(F)F)c2)CCOCC1,346.12717,[M+FA]-,60.0,test,CC1(CNC(=O)c2cccc(C(F)(F)F)c2)CCOCC1 +513863,CC1(CNC(=O)c2cccc(C(F)(F)F)c2)CCOCC1,346.12717,[M+FA]-,15.0,test,CC1(CNC(=O)c2cccc(C(F)(F)F)c2)CCOCC1 +513864,CC1(CNC(=O)c2cccc(C(F)(F)F)c2)CCOCC1,346.12717,[M+FA]-,20.0,test,CC1(CNC(=O)c2cccc(C(F)(F)F)c2)CCOCC1 +513865,CC1(CNC(=O)c2cccc(C(F)(F)F)c2)CCOCC1,346.12717,[M+FA]-,15.0,test,CC1(CNC(=O)c2cccc(C(F)(F)F)c2)CCOCC1 +513866,CC1(CNC(=O)c2cccc(C(F)(F)F)c2)CCOCC1,346.12717,[M+FA]-,20.0,test,CC1(CNC(=O)c2cccc(C(F)(F)F)c2)CCOCC1 +513867,CC1(CNC(=O)c2cccc(C(F)(F)F)c2)CCOCC1,346.12717,[M+FA]-,60.0,test,CC1(CNC(=O)c2cccc(C(F)(F)F)c2)CCOCC1 +513868,CC1(CNC(=O)c2cccc(C(F)(F)F)c2)CCOCC1,302.13624,[M+H]+,20.0,test,CC1(CNC(=O)c2cccc(C(F)(F)F)c2)CCOCC1 +513869,CC1(CNC(=O)c2cccc(C(F)(F)F)c2)CCOCC1,302.13624,[M+H]+,20.0,test,CC1(CNC(=O)c2cccc(C(F)(F)F)c2)CCOCC1 +513870,CC1(CNC(=O)c2cccc(C(F)(F)F)c2)CCOCC1,302.13624,[M+H]+,60.0,test,CC1(CNC(=O)c2cccc(C(F)(F)F)c2)CCOCC1 +513871,CC1(CNC(=O)c2cccc(C(F)(F)F)c2)CCOCC1,302.13624,[M+H]+,30.0,test,CC1(CNC(=O)c2cccc(C(F)(F)F)c2)CCOCC1 +513872,CC1(CNC(=O)c2cccc(C(F)(F)F)c2)CCOCC1,302.13624,[M+H]+,20.0,test,CC1(CNC(=O)c2cccc(C(F)(F)F)c2)CCOCC1 +513873,CC1(CNC(=O)c2cccc(C(F)(F)F)c2)CCOCC1,302.13624,[M+H]+,30.0,test,CC1(CNC(=O)c2cccc(C(F)(F)F)c2)CCOCC1 +513874,CC1(CNC(=O)c2cccc(C(F)(F)F)c2)CCOCC1,302.13624,[M+H]+,30.0,test,CC1(CNC(=O)c2cccc(C(F)(F)F)c2)CCOCC1 +513875,CC1(CNC(=O)c2cccc(C(F)(F)F)c2)CCOCC1,302.13624,[M+H]+,20.0,test,CC1(CNC(=O)c2cccc(C(F)(F)F)c2)CCOCC1 +513876,CC1(CNC(=O)c2cccc(C(F)(F)F)c2)CCOCC1,302.13624,[M+H]+,60.0,test,CC1(CNC(=O)c2cccc(C(F)(F)F)c2)CCOCC1 +513877,CC1(CNC(=O)c2cccc(C(F)(F)F)c2)CCOCC1,302.13624,[M+H]+,30.0,test,CC1(CNC(=O)c2cccc(C(F)(F)F)c2)CCOCC1 +513878,OC1CC2CCC(C1)N2Cc1ccc(OC(F)(F)F)cc1,302.13624,[M+H]+,20.0,test,OC1CC2CCC(C1)N2Cc1ccc(OC(F)(F)F)cc1 +513879,OC1CC2CCC(C1)N2Cc1ccc(OC(F)(F)F)cc1,302.13624,[M+H]+,20.0,test,OC1CC2CCC(C1)N2Cc1ccc(OC(F)(F)F)cc1 +513880,OC1CC2CCC(C1)N2Cc1ccc(OC(F)(F)F)cc1,302.13624,[M+H]+,45.0,test,OC1CC2CCC(C1)N2Cc1ccc(OC(F)(F)F)cc1 +513881,OC1CC2CCC(C1)N2Cc1ccc(OC(F)(F)F)cc1,302.13624,[M+H]+,60.0,test,OC1CC2CCC(C1)N2Cc1ccc(OC(F)(F)F)cc1 +513882,OC1CC2CCC(C1)N2Cc1ccc(OC(F)(F)F)cc1,302.13624,[M+H]+,20.0,test,OC1CC2CCC(C1)N2Cc1ccc(OC(F)(F)F)cc1 +513883,OC1CC2CCC(C1)N2Cc1ccc(OC(F)(F)F)cc1,302.13624,[M+H]+,45.0,test,OC1CC2CCC(C1)N2Cc1ccc(OC(F)(F)F)cc1 +513884,OC1CC2CCC(C1)N2Cc1ccc(OC(F)(F)F)cc1,302.13624,[M+H]+,60.0,test,OC1CC2CCC(C1)N2Cc1ccc(OC(F)(F)F)cc1 +513885,OC1CC2CCC(C1)N2Cc1ccc(OC(F)(F)F)cc1,302.13624,[M+H]+,20.0,test,OC1CC2CCC(C1)N2Cc1ccc(OC(F)(F)F)cc1 +513886,CC1CN(C(=O)c2c(O)cccc2F)CC2(CCOC2)O1,294.11471,[M-H]-,20.0,test,CC1CN(C(=O)c2c(O)cccc2F)CC2(CCOC2)O1 +513887,CC1CN(C(=O)c2c(O)cccc2F)CC2(CCOC2)O1,294.11471,[M-H]-,20.0,test,CC1CN(C(=O)c2c(O)cccc2F)CC2(CCOC2)O1 +513888,CC1CN(C(=O)c2c(O)cccc2F)CC2(CCOC2)O1,294.11471,[M-H]-,60.0,test,CC1CN(C(=O)c2c(O)cccc2F)CC2(CCOC2)O1 +513889,CC1CN(C(=O)c2c(O)cccc2F)CC2(CCOC2)O1,294.11471,[M-H]-,20.0,test,CC1CN(C(=O)c2c(O)cccc2F)CC2(CCOC2)O1 +513890,CC1CN(C(=O)c2c(O)cccc2F)CC2(CCOC2)O1,294.11471,[M-H]-,45.0,test,CC1CN(C(=O)c2c(O)cccc2F)CC2(CCOC2)O1 +513891,CC1CN(C(=O)c2c(O)cccc2F)CC2(CCOC2)O1,296.12926,[M+H]+,20.0,test,CC1CN(C(=O)c2c(O)cccc2F)CC2(CCOC2)O1 +513892,CC1CN(C(=O)c2c(O)cccc2F)CC2(CCOC2)O1,296.12926,[M+H]+,20.0,test,CC1CN(C(=O)c2c(O)cccc2F)CC2(CCOC2)O1 +513893,CC1CN(C(=O)c2c(O)cccc2F)CC2(CCOC2)O1,296.12926,[M+H]+,60.0,test,CC1CN(C(=O)c2c(O)cccc2F)CC2(CCOC2)O1 +513894,CC1CN(C(=O)c2c(O)cccc2F)CC2(CCOC2)O1,296.12926,[M+H]+,30.0,test,CC1CN(C(=O)c2c(O)cccc2F)CC2(CCOC2)O1 +513895,CC1CN(C(=O)c2c(O)cccc2F)CC2(CCOC2)O1,296.12926,[M+H]+,20.0,test,CC1CN(C(=O)c2c(O)cccc2F)CC2(CCOC2)O1 +513896,CC1CN(C(=O)c2c(O)cccc2F)CC2(CCOC2)O1,296.12926,[M+H]+,60.0,test,CC1CN(C(=O)c2c(O)cccc2F)CC2(CCOC2)O1 +513897,CC1CN(C(=O)c2c(O)cccc2F)CC2(CCOC2)O1,296.12926,[M+H]+,30.0,test,CC1CN(C(=O)c2c(O)cccc2F)CC2(CCOC2)O1 +513898,CC1CN(C(=O)c2c(O)cccc2F)CC2(CCOC2)O1,296.12926,[M+H]+,20.0,test,CC1CN(C(=O)c2c(O)cccc2F)CC2(CCOC2)O1 +513899,CC(C)(C)OC(=O)NC1(C(=O)O)Cc2ccc(F)cc2C1,294.11471,[M-H]-,20.0,test,CC(C)(C)OC(=O)NC1(C(=O)O)Cc2ccc(F)cc2C1 +513900,CC(C)(C)OC(=O)NC1(C(=O)O)Cc2ccc(F)cc2C1,294.11471,[M-H]-,20.0,test,CC(C)(C)OC(=O)NC1(C(=O)O)Cc2ccc(F)cc2C1 +513901,CC(C)(C)OC(=O)NC1(C(=O)O)Cc2ccc(F)cc2C1,294.11471,[M-H]-,60.0,test,CC(C)(C)OC(=O)NC1(C(=O)O)Cc2ccc(F)cc2C1 +513902,CC(C)(C)OC(=O)NC1(C(=O)O)Cc2ccc(F)cc2C1,294.11471,[M-H]-,15.0,test,CC(C)(C)OC(=O)NC1(C(=O)O)Cc2ccc(F)cc2C1 +513903,CC(C)(C)OC(=O)NC1(C(=O)O)Cc2ccc(F)cc2C1,294.11471,[M-H]-,20.0,test,CC(C)(C)OC(=O)NC1(C(=O)O)Cc2ccc(F)cc2C1 +513904,CC(C)(C)OC(=O)NC1(C(=O)O)Cc2ccc(F)cc2C1,294.11471,[M-H]-,15.0,test,CC(C)(C)OC(=O)NC1(C(=O)O)Cc2ccc(F)cc2C1 +513905,CC(C)(C)OC(=O)NC1(C(=O)O)Cc2ccc(F)cc2C1,294.11471,[M-H]-,20.0,test,CC(C)(C)OC(=O)NC1(C(=O)O)Cc2ccc(F)cc2C1 +513906,CC(C)(C)OC(=O)NC1(C(=O)O)Cc2ccc(F)cc2C1,294.11471,[M-H]-,60.0,test,CC(C)(C)OC(=O)NC1(C(=O)O)Cc2ccc(F)cc2C1 +513907,CN(C)c1cc(S(=O)(=O)NC(CC(=O)O)c2cccs2)ccc1,353.06352,[M-H]-,20.0,test,CN(C)c1cccc(S(=O)(=O)NC(CC(=O)O)c2cccs2)c1 +513908,CN(C)c1cc(S(=O)(=O)NC(CC(=O)O)c2cccs2)ccc1,353.06352,[M-H]-,20.0,test,CN(C)c1cccc(S(=O)(=O)NC(CC(=O)O)c2cccs2)c1 +513909,CN(C)c1cc(S(=O)(=O)NC(CC(=O)O)c2cccs2)ccc1,353.06352,[M-H]-,60.0,test,CN(C)c1cccc(S(=O)(=O)NC(CC(=O)O)c2cccs2)c1 +513910,CN(C)c1cc(S(=O)(=O)NC(CC(=O)O)c2cccs2)ccc1,353.06352,[M-H]-,30.0,test,CN(C)c1cccc(S(=O)(=O)NC(CC(=O)O)c2cccs2)c1 +513911,CN(C)c1cc(S(=O)(=O)NC(CC(=O)O)c2cccs2)ccc1,353.06352,[M-H]-,20.0,test,CN(C)c1cccc(S(=O)(=O)NC(CC(=O)O)c2cccs2)c1 +513912,CN(C)c1cc(S(=O)(=O)NC(CC(=O)O)c2cccs2)ccc1,355.07808,[M+H]+,15.0,test,CN(C)c1cccc(S(=O)(=O)NC(CC(=O)O)c2cccs2)c1 +513913,CN(C)c1cc(S(=O)(=O)NC(CC(=O)O)c2cccs2)ccc1,355.07808,[M+H]+,15.0,test,CN(C)c1cccc(S(=O)(=O)NC(CC(=O)O)c2cccs2)c1 +513914,CN(C)c1cc(S(=O)(=O)NC(CC(=O)O)c2cccs2)ccc1,355.07808,[M+H]+,20.0,test,CN(C)c1cccc(S(=O)(=O)NC(CC(=O)O)c2cccs2)c1 +513915,CN(C)c1cc(S(=O)(=O)NC(CC(=O)O)c2cccs2)ccc1,355.07808,[M+H]+,60.0,test,CN(C)c1cccc(S(=O)(=O)NC(CC(=O)O)c2cccs2)c1 +513916,CN(C)c1cc(S(=O)(=O)NC(CC(=O)O)c2cccs2)ccc1,355.07808,[M+H]+,15.0,test,CN(C)c1cccc(S(=O)(=O)NC(CC(=O)O)c2cccs2)c1 +513917,CC(C)c1n[nH]c(CNC(=O)c2cc3c(cc2)[nH]c(=O)n3C)n1,313.14185,[M-H]-,20.0,test,CC(C)c1n[nH]c(CNC(=O)c2ccc3[nH]c(=O)n(C)c3c2)n1 +513918,CC(C)c1n[nH]c(CNC(=O)c2cc3c(cc2)[nH]c(=O)n3C)n1,313.14185,[M-H]-,20.0,test,CC(C)c1n[nH]c(CNC(=O)c2ccc3[nH]c(=O)n(C)c3c2)n1 +513919,CC(C)c1n[nH]c(CNC(=O)c2cc3c(cc2)[nH]c(=O)n3C)n1,313.14185,[M-H]-,60.0,test,CC(C)c1n[nH]c(CNC(=O)c2ccc3[nH]c(=O)n(C)c3c2)n1 +513920,CC(C)c1n[nH]c(CNC(=O)c2cc3c(cc2)[nH]c(=O)n3C)n1,313.14185,[M-H]-,30.0,test,CC(C)c1n[nH]c(CNC(=O)c2ccc3[nH]c(=O)n(C)c3c2)n1 +513921,CC(C)c1n[nH]c(CNC(=O)c2cc3c(cc2)[nH]c(=O)n3C)n1,313.14185,[M-H]-,20.0,test,CC(C)c1n[nH]c(CNC(=O)c2ccc3[nH]c(=O)n(C)c3c2)n1 +513922,CC(C)c1n[nH]c(CNC(=O)c2cc3c(cc2)[nH]c(=O)n3C)n1,313.14185,[M-H]-,60.0,test,CC(C)c1n[nH]c(CNC(=O)c2ccc3[nH]c(=O)n(C)c3c2)n1 +513923,CC(C)c1n[nH]c(CNC(=O)c2cc3c(cc2)[nH]c(=O)n3C)n1,313.14185,[M-H]-,30.0,test,CC(C)c1n[nH]c(CNC(=O)c2ccc3[nH]c(=O)n(C)c3c2)n1 +513924,CC(C)c1n[nH]c(CNC(=O)c2cc3c(cc2)[nH]c(=O)n3C)n1,313.14185,[M-H]-,20.0,test,CC(C)c1n[nH]c(CNC(=O)c2ccc3[nH]c(=O)n(C)c3c2)n1 +513925,CC(C)c1n[nH]c(CNC(=O)c2cc3c(cc2)[nH]c(=O)n3C)n1,349.11852,[M+Cl]-,20.0,test,CC(C)c1n[nH]c(CNC(=O)c2ccc3[nH]c(=O)n(C)c3c2)n1 +513926,CC(C)c1n[nH]c(CNC(=O)c2cc3c(cc2)[nH]c(=O)n3C)n1,349.11852,[M+Cl]-,20.0,test,CC(C)c1n[nH]c(CNC(=O)c2ccc3[nH]c(=O)n(C)c3c2)n1 +513927,CC(C)c1n[nH]c(CNC(=O)c2cc3c(cc2)[nH]c(=O)n3C)n1,349.11852,[M+Cl]-,60.0,test,CC(C)c1n[nH]c(CNC(=O)c2ccc3[nH]c(=O)n(C)c3c2)n1 +513928,CC(C)c1n[nH]c(CNC(=O)c2cc3c(cc2)[nH]c(=O)n3C)n1,349.11852,[M+Cl]-,15.0,test,CC(C)c1n[nH]c(CNC(=O)c2ccc3[nH]c(=O)n(C)c3c2)n1 +513929,CC(C)c1n[nH]c(CNC(=O)c2cc3c(cc2)[nH]c(=O)n3C)n1,349.11852,[M+Cl]-,20.0,test,CC(C)c1n[nH]c(CNC(=O)c2ccc3[nH]c(=O)n(C)c3c2)n1 +513930,CC(C)c1n[nH]c(CNC(=O)c2cc3c(cc2)[nH]c(=O)n3C)n1,359.14733,[M+FA]-,20.0,test,CC(C)c1n[nH]c(CNC(=O)c2ccc3[nH]c(=O)n(C)c3c2)n1 +513931,CC(C)c1n[nH]c(CNC(=O)c2cc3c(cc2)[nH]c(=O)n3C)n1,359.14733,[M+FA]-,20.0,test,CC(C)c1n[nH]c(CNC(=O)c2ccc3[nH]c(=O)n(C)c3c2)n1 +513932,CC(C)c1n[nH]c(CNC(=O)c2cc3c(cc2)[nH]c(=O)n3C)n1,359.14733,[M+FA]-,60.0,test,CC(C)c1n[nH]c(CNC(=O)c2ccc3[nH]c(=O)n(C)c3c2)n1 +513933,CC(C)c1n[nH]c(CNC(=O)c2cc3c(cc2)[nH]c(=O)n3C)n1,359.14733,[M+FA]-,15.0,test,CC(C)c1n[nH]c(CNC(=O)c2ccc3[nH]c(=O)n(C)c3c2)n1 +513934,CC(C)c1n[nH]c(CNC(=O)c2cc3c(cc2)[nH]c(=O)n3C)n1,359.14733,[M+FA]-,20.0,test,CC(C)c1n[nH]c(CNC(=O)c2ccc3[nH]c(=O)n(C)c3c2)n1 +513935,Cn1nncc1C(=O)N1CCN(c2ccc(C(N)=O)cc2)CC1,359.14733,[M+FA]-,20.0,test,Cn1nncc1C(=O)N1CCN(c2ccc(C(N)=O)cc2)CC1 +513936,Cn1nncc1C(=O)N1CCN(c2ccc(C(N)=O)cc2)CC1,359.14733,[M+FA]-,60.0,test,Cn1nncc1C(=O)N1CCN(c2ccc(C(N)=O)cc2)CC1 +513937,Cn1nncc1C(=O)N1CCN(c2ccc(C(N)=O)cc2)CC1,359.14733,[M+FA]-,15.0,test,Cn1nncc1C(=O)N1CCN(c2ccc(C(N)=O)cc2)CC1 +513938,Cn1nncc1C(=O)N1CCN(c2ccc(C(N)=O)cc2)CC1,359.14733,[M+FA]-,20.0,test,Cn1nncc1C(=O)N1CCN(c2ccc(C(N)=O)cc2)CC1 +513939,NC(=O)c1cnc(C(=O)N2CCCC(Cn3ccnn3)C2)cc1,313.14185,[M-H]-,20.0,test,NC(=O)c1ccc(C(=O)N2CCCC(Cn3ccnn3)C2)nc1 +513940,NC(=O)c1cnc(C(=O)N2CCCC(Cn3ccnn3)C2)cc1,313.14185,[M-H]-,60.0,test,NC(=O)c1ccc(C(=O)N2CCCC(Cn3ccnn3)C2)nc1 +513941,NC(=O)c1cnc(C(=O)N2CCCC(Cn3ccnn3)C2)cc1,313.14185,[M-H]-,30.0,test,NC(=O)c1ccc(C(=O)N2CCCC(Cn3ccnn3)C2)nc1 +513942,NC(=O)c1cnc(C(=O)N2CCCC(Cn3ccnn3)C2)cc1,313.14185,[M-H]-,20.0,test,NC(=O)c1ccc(C(=O)N2CCCC(Cn3ccnn3)C2)nc1 +513943,NC(=O)c1cnc(C(=O)N2CCCC(Cn3ccnn3)C2)cc1,359.14733,[M+FA]-,20.0,test,NC(=O)c1ccc(C(=O)N2CCCC(Cn3ccnn3)C2)nc1 +513944,NC(=O)c1cnc(C(=O)N2CCCC(Cn3ccnn3)C2)cc1,359.14733,[M+FA]-,20.0,test,NC(=O)c1ccc(C(=O)N2CCCC(Cn3ccnn3)C2)nc1 +513945,NC(=O)c1cnc(C(=O)N2CCCC(Cn3ccnn3)C2)cc1,359.14733,[M+FA]-,60.0,test,NC(=O)c1ccc(C(=O)N2CCCC(Cn3ccnn3)C2)nc1 +513946,NC(=O)c1cnc(C(=O)N2CCCC(Cn3ccnn3)C2)cc1,359.14733,[M+FA]-,15.0,test,NC(=O)c1ccc(C(=O)N2CCCC(Cn3ccnn3)C2)nc1 +513947,NC(=O)c1cnc(C(=O)N2CCCC(Cn3ccnn3)C2)cc1,359.14733,[M+FA]-,20.0,test,NC(=O)c1ccc(C(=O)N2CCCC(Cn3ccnn3)C2)nc1 +513948,NC(=O)c1cnc(C(=O)N2CCCC(Cn3ccnn3)C2)cc1,315.1564,[M+H]+,30.0,test,NC(=O)c1ccc(C(=O)N2CCCC(Cn3ccnn3)C2)nc1 +513949,NC(=O)c1cnc(C(=O)N2CCCC(Cn3ccnn3)C2)cc1,315.1564,[M+H]+,30.0,test,NC(=O)c1ccc(C(=O)N2CCCC(Cn3ccnn3)C2)nc1 +513950,NC(=O)c1cnc(C(=O)N2CCCC(Cn3ccnn3)C2)cc1,315.1564,[M+H]+,20.0,test,NC(=O)c1ccc(C(=O)N2CCCC(Cn3ccnn3)C2)nc1 +513951,NC(=O)c1cnc(C(=O)N2CCCC(Cn3ccnn3)C2)cc1,315.1564,[M+H]+,60.0,test,NC(=O)c1ccc(C(=O)N2CCCC(Cn3ccnn3)C2)nc1 +513952,NC(=O)c1cnc(C(=O)N2CCCC(Cn3ccnn3)C2)cc1,315.1564,[M+H]+,30.0,test,NC(=O)c1ccc(C(=O)N2CCCC(Cn3ccnn3)C2)nc1 +513953,CC(C)c1n[nH]c(CNC(=O)c2cc3c(cc2)[nH]c(=O)n3C)n1,315.1564,[M+H]+,20.0,test,CC(C)c1n[nH]c(CNC(=O)c2ccc3[nH]c(=O)n(C)c3c2)n1 +513954,CC(C)c1n[nH]c(CNC(=O)c2cc3c(cc2)[nH]c(=O)n3C)n1,315.1564,[M+H]+,20.0,test,CC(C)c1n[nH]c(CNC(=O)c2ccc3[nH]c(=O)n(C)c3c2)n1 +513955,CC(C)c1n[nH]c(CNC(=O)c2cc3c(cc2)[nH]c(=O)n3C)n1,315.1564,[M+H]+,60.0,test,CC(C)c1n[nH]c(CNC(=O)c2ccc3[nH]c(=O)n(C)c3c2)n1 +513956,CC(C)c1n[nH]c(CNC(=O)c2cc3c(cc2)[nH]c(=O)n3C)n1,315.1564,[M+H]+,30.0,test,CC(C)c1n[nH]c(CNC(=O)c2ccc3[nH]c(=O)n(C)c3c2)n1 +513957,CC(C)c1n[nH]c(CNC(=O)c2cc3c(cc2)[nH]c(=O)n3C)n1,315.1564,[M+H]+,20.0,test,CC(C)c1n[nH]c(CNC(=O)c2ccc3[nH]c(=O)n(C)c3c2)n1 +513958,CC(C)c1n[nH]c(CNC(=O)c2cc3c(cc2)[nH]c(=O)n3C)n1,315.1564,[M+H]+,60.0,test,CC(C)c1n[nH]c(CNC(=O)c2ccc3[nH]c(=O)n(C)c3c2)n1 +513959,CC(C)c1n[nH]c(CNC(=O)c2cc3c(cc2)[nH]c(=O)n3C)n1,315.1564,[M+H]+,30.0,test,CC(C)c1n[nH]c(CNC(=O)c2ccc3[nH]c(=O)n(C)c3c2)n1 +513960,CC(C)c1n[nH]c(CNC(=O)c2cc3c(cc2)[nH]c(=O)n3C)n1,315.1564,[M+H]+,20.0,test,CC(C)c1n[nH]c(CNC(=O)c2ccc3[nH]c(=O)n(C)c3c2)n1 +513961,CC(C)c1n[nH]c(CNC(=O)c2cc3c(cc2)[nH]c(=O)n3C)n1,315.1564,[M+H]+,20.0,test,CC(C)c1n[nH]c(CNC(=O)c2ccc3[nH]c(=O)n(C)c3c2)n1 +513962,CC(C)c1n[nH]c(CNC(=O)c2cc3c(cc2)[nH]c(=O)n3C)n1,315.1564,[M+H]+,20.0,test,CC(C)c1n[nH]c(CNC(=O)c2ccc3[nH]c(=O)n(C)c3c2)n1 +513963,CC(C)c1n[nH]c(CNC(=O)c2cc3c(cc2)[nH]c(=O)n3C)n1,315.1564,[M+H]+,60.0,test,CC(C)c1n[nH]c(CNC(=O)c2ccc3[nH]c(=O)n(C)c3c2)n1 +513964,CC(C)c1n[nH]c(CNC(=O)c2cc3c(cc2)[nH]c(=O)n3C)n1,315.1564,[M+H]+,30.0,test,CC(C)c1n[nH]c(CNC(=O)c2ccc3[nH]c(=O)n(C)c3c2)n1 +513965,CC(C)c1n[nH]c(CNC(=O)c2cc3c(cc2)[nH]c(=O)n3C)n1,315.1564,[M+H]+,20.0,test,CC(C)c1n[nH]c(CNC(=O)c2ccc3[nH]c(=O)n(C)c3c2)n1 +513966,CC(C)c1n[nH]c(CNC(=O)c2cc3c(cc2)[nH]c(=O)n3C)n1,315.1564,[M+H]+,60.0,test,CC(C)c1n[nH]c(CNC(=O)c2ccc3[nH]c(=O)n(C)c3c2)n1 +513967,CC(C)c1n[nH]c(CNC(=O)c2cc3c(cc2)[nH]c(=O)n3C)n1,315.1564,[M+H]+,30.0,test,CC(C)c1n[nH]c(CNC(=O)c2ccc3[nH]c(=O)n(C)c3c2)n1 +513968,CC(C)c1n[nH]c(CNC(=O)c2cc3c(cc2)[nH]c(=O)n3C)n1,315.1564,[M+H]+,20.0,test,CC(C)c1n[nH]c(CNC(=O)c2ccc3[nH]c(=O)n(C)c3c2)n1 +513969,CNC(=O)CN1CCN(C(=O)c2nc3ccccc3nn2)CC1,315.1564,[M+H]+,20.0,test,CNC(=O)CN1CCN(C(=O)c2nnc3ccccc3n2)CC1 +513970,CNC(=O)CN1CCN(C(=O)c2nc3ccccc3nn2)CC1,315.1564,[M+H]+,20.0,test,CNC(=O)CN1CCN(C(=O)c2nnc3ccccc3n2)CC1 +513971,CNC(=O)CN1CCN(C(=O)c2nc3ccccc3nn2)CC1,315.1564,[M+H]+,60.0,test,CNC(=O)CN1CCN(C(=O)c2nnc3ccccc3n2)CC1 +513972,CNC(=O)CN1CCN(C(=O)c2nc3ccccc3nn2)CC1,315.1564,[M+H]+,30.0,test,CNC(=O)CN1CCN(C(=O)c2nnc3ccccc3n2)CC1 +513973,CNC(=O)CN1CCN(C(=O)c2nc3ccccc3nn2)CC1,315.1564,[M+H]+,20.0,test,CNC(=O)CN1CCN(C(=O)c2nnc3ccccc3n2)CC1 +513974,Cn1nncc1C(=O)N1CCN(c2ccc(C(N)=O)cc2)CC1,315.1564,[M+H]+,20.0,test,Cn1nncc1C(=O)N1CCN(c2ccc(C(N)=O)cc2)CC1 +513975,Cn1nncc1C(=O)N1CCN(c2ccc(C(N)=O)cc2)CC1,315.1564,[M+H]+,20.0,test,Cn1nncc1C(=O)N1CCN(c2ccc(C(N)=O)cc2)CC1 +513976,Cn1nncc1C(=O)N1CCN(c2ccc(C(N)=O)cc2)CC1,315.1564,[M+H]+,60.0,test,Cn1nncc1C(=O)N1CCN(c2ccc(C(N)=O)cc2)CC1 +513977,Cn1nncc1C(=O)N1CCN(c2ccc(C(N)=O)cc2)CC1,315.1564,[M+H]+,15.0,test,Cn1nncc1C(=O)N1CCN(c2ccc(C(N)=O)cc2)CC1 +513978,Cn1nncc1C(=O)N1CCN(c2ccc(C(N)=O)cc2)CC1,315.1564,[M+H]+,20.0,test,Cn1nncc1C(=O)N1CCN(c2ccc(C(N)=O)cc2)CC1 +513979,NC(=O)c1cnc(C(=O)N2CCCC(Cn3ccnn3)C2)cc1,315.1564,[M+H]+,20.0,test,NC(=O)c1ccc(C(=O)N2CCCC(Cn3ccnn3)C2)nc1 +513980,NC(=O)c1cnc(C(=O)N2CCCC(Cn3ccnn3)C2)cc1,315.1564,[M+H]+,20.0,test,NC(=O)c1ccc(C(=O)N2CCCC(Cn3ccnn3)C2)nc1 +513981,NC(=O)c1cnc(C(=O)N2CCCC(Cn3ccnn3)C2)cc1,315.1564,[M+H]+,60.0,test,NC(=O)c1ccc(C(=O)N2CCCC(Cn3ccnn3)C2)nc1 +513982,NC(=O)c1cnc(C(=O)N2CCCC(Cn3ccnn3)C2)cc1,315.1564,[M+H]+,30.0,test,NC(=O)c1ccc(C(=O)N2CCCC(Cn3ccnn3)C2)nc1 +513983,NC(=O)c1cnc(C(=O)N2CCCC(Cn3ccnn3)C2)cc1,315.1564,[M+H]+,20.0,test,NC(=O)c1ccc(C(=O)N2CCCC(Cn3ccnn3)C2)nc1 +513984,Cn1c(=O)cc(N2CC3CN(c4ccncn4)CC3C2)[nH]c1=O,313.14185,[M-H]-,20.0,test,Cn1c(=O)cc(N2CC3CN(c4ccncn4)CC3C2)[nH]c1=O +513985,Cn1c(=O)cc(N2CC3CN(c4ccncn4)CC3C2)[nH]c1=O,313.14185,[M-H]-,20.0,test,Cn1c(=O)cc(N2CC3CN(c4ccncn4)CC3C2)[nH]c1=O +513986,Cn1c(=O)cc(N2CC3CN(c4ccncn4)CC3C2)[nH]c1=O,313.14185,[M-H]-,60.0,test,Cn1c(=O)cc(N2CC3CN(c4ccncn4)CC3C2)[nH]c1=O +513987,Cn1c(=O)cc(N2CC3CN(c4ccncn4)CC3C2)[nH]c1=O,313.14185,[M-H]-,60.0,test,Cn1c(=O)cc(N2CC3CN(c4ccncn4)CC3C2)[nH]c1=O +513988,Cc1nn(CCNC(=O)c2cn(C)nn2)c(C)c1-c1ccco1,315.1564,[M+H]+,20.0,test,Cc1nn(CCNC(=O)c2cn(C)nn2)c(C)c1-c1ccco1 +513989,Cc1nn(CCNC(=O)c2cn(C)nn2)c(C)c1-c1ccco1,315.1564,[M+H]+,20.0,test,Cc1nn(CCNC(=O)c2cn(C)nn2)c(C)c1-c1ccco1 +513990,Cc1nn(CCNC(=O)c2cn(C)nn2)c(C)c1-c1ccco1,315.1564,[M+H]+,60.0,test,Cc1nn(CCNC(=O)c2cn(C)nn2)c(C)c1-c1ccco1 +513991,Cc1nn(CCNC(=O)c2cn(C)nn2)c(C)c1-c1ccco1,315.1564,[M+H]+,30.0,test,Cc1nn(CCNC(=O)c2cn(C)nn2)c(C)c1-c1ccco1 +513992,Cc1nn(CCNC(=O)c2cn(C)nn2)c(C)c1-c1ccco1,315.1564,[M+H]+,20.0,test,Cc1nn(CCNC(=O)c2cn(C)nn2)c(C)c1-c1ccco1 +513993,Cc1nn(CCNC(=O)c2cn(C)nn2)c(C)c1-c1ccco1,315.1564,[M+H]+,30.0,test,Cc1nn(CCNC(=O)c2cn(C)nn2)c(C)c1-c1ccco1 +513994,Cc1nn(CCNC(=O)c2cn(C)nn2)c(C)c1-c1ccco1,315.1564,[M+H]+,20.0,test,Cc1nn(CCNC(=O)c2cn(C)nn2)c(C)c1-c1ccco1 +513995,Cc1nn(CCNC(=O)c2cn(C)nn2)c(C)c1-c1ccco1,315.1564,[M+H]+,60.0,test,Cc1nn(CCNC(=O)c2cn(C)nn2)c(C)c1-c1ccco1 +513996,O=C(COc1ncccn1)NCc1nccc(N2CCCC2)n1,315.1564,[M+H]+,20.0,test,O=C(COc1ncccn1)NCc1nccc(N2CCCC2)n1 +513997,O=C(COc1ncccn1)NCc1nccc(N2CCCC2)n1,315.1564,[M+H]+,20.0,test,O=C(COc1ncccn1)NCc1nccc(N2CCCC2)n1 +513998,O=C(COc1ncccn1)NCc1nccc(N2CCCC2)n1,315.1564,[M+H]+,60.0,test,O=C(COc1ncccn1)NCc1nccc(N2CCCC2)n1 +513999,O=C(COc1ncccn1)NCc1nccc(N2CCCC2)n1,315.1564,[M+H]+,30.0,test,O=C(COc1ncccn1)NCc1nccc(N2CCCC2)n1 +514000,O=C(COc1ncccn1)NCc1nccc(N2CCCC2)n1,315.1564,[M+H]+,20.0,test,O=C(COc1ncccn1)NCc1nccc(N2CCCC2)n1 +514001,O=C(COc1ncccn1)NCc1nccc(N2CCCC2)n1,315.1564,[M+H]+,20.0,test,O=C(COc1ncccn1)NCc1nccc(N2CCCC2)n1 +514002,O=C(COc1ncccn1)NCc1nccc(N2CCCC2)n1,315.1564,[M+H]+,20.0,test,O=C(COc1ncccn1)NCc1nccc(N2CCCC2)n1 +514003,O=C(COc1ncccn1)NCc1nccc(N2CCCC2)n1,315.1564,[M+H]+,60.0,test,O=C(COc1ncccn1)NCc1nccc(N2CCCC2)n1 +514004,O=C(COc1ncccn1)NCc1nccc(N2CCCC2)n1,315.1564,[M+H]+,30.0,test,O=C(COc1ncccn1)NCc1nccc(N2CCCC2)n1 +514005,O=C(COc1ncccn1)NCc1nccc(N2CCCC2)n1,315.1564,[M+H]+,20.0,test,O=C(COc1ncccn1)NCc1nccc(N2CCCC2)n1 +514006,COc1nccnc1NC1CCN(C(=O)c2cnccn2)CC1,315.1564,[M+H]+,20.0,test,COc1nccnc1NC1CCN(C(=O)c2cnccn2)CC1 +514007,COc1nccnc1NC1CCN(C(=O)c2cnccn2)CC1,315.1564,[M+H]+,20.0,test,COc1nccnc1NC1CCN(C(=O)c2cnccn2)CC1 +514008,COc1nccnc1NC1CCN(C(=O)c2cnccn2)CC1,315.1564,[M+H]+,60.0,test,COc1nccnc1NC1CCN(C(=O)c2cnccn2)CC1 +514009,COc1nccnc1NC1CCN(C(=O)c2cnccn2)CC1,315.1564,[M+H]+,30.0,test,COc1nccnc1NC1CCN(C(=O)c2cnccn2)CC1 +514010,COc1nccnc1NC1CCN(C(=O)c2cnccn2)CC1,315.1564,[M+H]+,20.0,test,COc1nccnc1NC1CCN(C(=O)c2cnccn2)CC1 +514011,COc1nccnc1NC1CCN(C(=O)c2cnccn2)CC1,315.1564,[M+H]+,60.0,test,COc1nccnc1NC1CCN(C(=O)c2cnccn2)CC1 +514012,COc1nccnc1NC1CCN(C(=O)c2cnccn2)CC1,315.1564,[M+H]+,30.0,test,COc1nccnc1NC1CCN(C(=O)c2cnccn2)CC1 +514013,COc1nccnc1NC1CCN(C(=O)c2cnccn2)CC1,315.1564,[M+H]+,20.0,test,COc1nccnc1NC1CCN(C(=O)c2cnccn2)CC1 +514014,Cn1c(=O)cc(N2CC3CN(c4ccncn4)CC3C2)[nH]c1=O,315.1564,[M+H]+,20.0,test,Cn1c(=O)cc(N2CC3CN(c4ccncn4)CC3C2)[nH]c1=O +514015,Cn1c(=O)cc(N2CC3CN(c4ccncn4)CC3C2)[nH]c1=O,315.1564,[M+H]+,20.0,test,Cn1c(=O)cc(N2CC3CN(c4ccncn4)CC3C2)[nH]c1=O +514016,Cn1c(=O)cc(N2CC3CN(c4ccncn4)CC3C2)[nH]c1=O,315.1564,[M+H]+,30.0,test,Cn1c(=O)cc(N2CC3CN(c4ccncn4)CC3C2)[nH]c1=O +514017,Cn1c(=O)cc(N2CC3CN(c4ccncn4)CC3C2)[nH]c1=O,315.1564,[M+H]+,60.0,test,Cn1c(=O)cc(N2CC3CN(c4ccncn4)CC3C2)[nH]c1=O +514018,Cn1c(=O)cc(N2CC3CN(c4ccncn4)CC3C2)[nH]c1=O,315.1564,[M+H]+,15.0,test,Cn1c(=O)cc(N2CC3CN(c4ccncn4)CC3C2)[nH]c1=O +514019,Cn1c(=O)cc(N2CC3CN(c4ccncn4)CC3C2)[nH]c1=O,315.1564,[M+H]+,20.0,test,Cn1c(=O)cc(N2CC3CN(c4ccncn4)CC3C2)[nH]c1=O +514020,Cn1c(=O)cc(N2CC3CN(c4ccncn4)CC3C2)[nH]c1=O,315.1564,[M+H]+,60.0,test,Cn1c(=O)cc(N2CC3CN(c4ccncn4)CC3C2)[nH]c1=O +514021,Cn1c(=O)cc(N2CC3CN(c4ccncn4)CC3C2)[nH]c1=O,315.1564,[M+H]+,20.0,test,Cn1c(=O)cc(N2CC3CN(c4ccncn4)CC3C2)[nH]c1=O +514022,C=C1C(=O)O[C@@H]2/C=C(\CO)CC/C=C(/C=O)C[C@H](O)[C@@H]12,277.10815,[M-H]-,20.0,test,C=C1C(=O)O[C@@H]2/C=C(\CO)CC/C=C(/C=O)C[C@H](O)[C@@H]12 +514023,C=C1C(=O)O[C@@H]2/C=C(\CO)CC/C=C(/C=O)C[C@H](O)[C@@H]12,277.10815,[M-H]-,20.0,test,C=C1C(=O)O[C@@H]2/C=C(\CO)CC/C=C(/C=O)C[C@H](O)[C@@H]12 +514024,C=C1C(=O)O[C@@H]2/C=C(\CO)CC/C=C(/C=O)C[C@H](O)[C@@H]12,277.10815,[M-H]-,60.0,test,C=C1C(=O)O[C@@H]2/C=C(\CO)CC/C=C(/C=O)C[C@H](O)[C@@H]12 +514025,C=C1C(=O)O[C@@H]2/C=C(\CO)CC/C=C(/C=O)C[C@H](O)[C@@H]12,277.10815,[M-H]-,30.0,test,C=C1C(=O)O[C@@H]2/C=C(\CO)CC/C=C(/C=O)C[C@H](O)[C@@H]12 +514026,C=C1C(=O)O[C@@H]2/C=C(\CO)CC/C=C(/C=O)C[C@H](O)[C@@H]12,277.10815,[M-H]-,20.0,test,C=C1C(=O)O[C@@H]2/C=C(\CO)CC/C=C(/C=O)C[C@H](O)[C@@H]12 +514027,C=C1C(=O)O[C@@H]2/C=C(\CO)CC/C=C(/C=O)C[C@H](O)[C@@H]12,313.08483,[M+Cl]-,20.0,test,C=C1C(=O)O[C@@H]2/C=C(\CO)CC/C=C(/C=O)C[C@H](O)[C@@H]12 +514028,C=C1C(=O)O[C@@H]2/C=C(\CO)CC/C=C(/C=O)C[C@H](O)[C@@H]12,313.08483,[M+Cl]-,20.0,test,C=C1C(=O)O[C@@H]2/C=C(\CO)CC/C=C(/C=O)C[C@H](O)[C@@H]12 +514029,C=C1C(=O)O[C@@H]2/C=C(\CO)CC/C=C(/C=O)C[C@H](O)[C@@H]12,313.08483,[M+Cl]-,60.0,test,C=C1C(=O)O[C@@H]2/C=C(\CO)CC/C=C(/C=O)C[C@H](O)[C@@H]12 +514030,C=C1C(=O)O[C@@H]2/C=C(\CO)CC/C=C(/C=O)C[C@H](O)[C@@H]12,313.08483,[M+Cl]-,15.0,test,C=C1C(=O)O[C@@H]2/C=C(\CO)CC/C=C(/C=O)C[C@H](O)[C@@H]12 +514031,C=C1C(=O)O[C@@H]2/C=C(\CO)CC/C=C(/C=O)C[C@H](O)[C@@H]12,313.08483,[M+Cl]-,20.0,test,C=C1C(=O)O[C@@H]2/C=C(\CO)CC/C=C(/C=O)C[C@H](O)[C@@H]12 +514032,C=C1C(=O)O[C@@H]2/C=C(\CO)CC/C=C(/C=O)C[C@H](O)[C@@H]12,323.11363,[M+FA]-,20.0,test,C=C1C(=O)O[C@@H]2/C=C(\CO)CC/C=C(/C=O)C[C@H](O)[C@@H]12 +514033,C=C1C(=O)O[C@@H]2/C=C(\CO)CC/C=C(/C=O)C[C@H](O)[C@@H]12,323.11363,[M+FA]-,20.0,test,C=C1C(=O)O[C@@H]2/C=C(\CO)CC/C=C(/C=O)C[C@H](O)[C@@H]12 +514034,C=C1C(=O)O[C@@H]2/C=C(\CO)CC/C=C(/C=O)C[C@H](O)[C@@H]12,323.11363,[M+FA]-,60.0,test,C=C1C(=O)O[C@@H]2/C=C(\CO)CC/C=C(/C=O)C[C@H](O)[C@@H]12 +514035,C=C1C(=O)O[C@@H]2/C=C(\CO)CC/C=C(/C=O)C[C@H](O)[C@@H]12,323.11363,[M+FA]-,15.0,test,C=C1C(=O)O[C@@H]2/C=C(\CO)CC/C=C(/C=O)C[C@H](O)[C@@H]12 +514036,C=C1C(=O)O[C@@H]2/C=C(\CO)CC/C=C(/C=O)C[C@H](O)[C@@H]12,323.11363,[M+FA]-,20.0,test,C=C1C(=O)O[C@@H]2/C=C(\CO)CC/C=C(/C=O)C[C@H](O)[C@@H]12 +514037,C=C1C(=O)O[C@@H]2/C=C(\CO)CC/C=C(/C=O)C[C@H](O)[C@@H]12,323.11363,[M+FA]-,60.0,test,C=C1C(=O)O[C@@H]2/C=C(\CO)CC/C=C(/C=O)C[C@H](O)[C@@H]12 +514038,C=C1C(=O)O[C@@H]2/C=C(\CO)CC/C=C(/C=O)C[C@H](O)[C@@H]12,323.11363,[M+FA]-,15.0,test,C=C1C(=O)O[C@@H]2/C=C(\CO)CC/C=C(/C=O)C[C@H](O)[C@@H]12 +514039,C=C1C(=O)O[C@@H]2/C=C(\CO)CC/C=C(/C=O)C[C@H](O)[C@@H]12,323.11363,[M+FA]-,20.0,test,C=C1C(=O)O[C@@H]2/C=C(\CO)CC/C=C(/C=O)C[C@H](O)[C@@H]12 +514040,CC1=C2C(=O)C=C(CO)[C@@H]2[C@H]2OC(=O)[C@H](C)[C@@H]2[C@@H](O)C1,277.10815,[M-H]-,20.0,test,CC1=C2C(=O)C=C(CO)[C@@H]2[C@H]2OC(=O)[C@H](C)[C@@H]2[C@@H](O)C1 +514041,CC1=C2C(=O)C=C(CO)[C@@H]2[C@H]2OC(=O)[C@H](C)[C@@H]2[C@@H](O)C1,277.10815,[M-H]-,20.0,test,CC1=C2C(=O)C=C(CO)[C@@H]2[C@H]2OC(=O)[C@H](C)[C@@H]2[C@@H](O)C1 +514042,CC1=C2C(=O)C=C(CO)[C@@H]2[C@H]2OC(=O)[C@H](C)[C@@H]2[C@@H](O)C1,277.10815,[M-H]-,60.0,test,CC1=C2C(=O)C=C(CO)[C@@H]2[C@H]2OC(=O)[C@H](C)[C@@H]2[C@@H](O)C1 +514043,CC1=C2C(=O)C=C(CO)[C@@H]2[C@H]2OC(=O)[C@H](C)[C@@H]2[C@@H](O)C1,277.10815,[M-H]-,30.0,test,CC1=C2C(=O)C=C(CO)[C@@H]2[C@H]2OC(=O)[C@H](C)[C@@H]2[C@@H](O)C1 +514044,CC1=C2C(=O)C=C(CO)[C@@H]2[C@H]2OC(=O)[C@H](C)[C@@H]2[C@@H](O)C1,277.10815,[M-H]-,20.0,test,CC1=C2C(=O)C=C(CO)[C@@H]2[C@H]2OC(=O)[C@H](C)[C@@H]2[C@@H](O)C1 +514045,CC1=C2C(=O)C=C(CO)[C@@H]2[C@H]2OC(=O)[C@H](C)[C@@H]2[C@@H](O)C1,323.11363,[M+FA]-,20.0,test,CC1=C2C(=O)C=C(CO)[C@@H]2[C@H]2OC(=O)[C@H](C)[C@@H]2[C@@H](O)C1 +514046,CC1=C2C(=O)C=C(CO)[C@@H]2[C@H]2OC(=O)[C@H](C)[C@@H]2[C@@H](O)C1,323.11363,[M+FA]-,20.0,test,CC1=C2C(=O)C=C(CO)[C@@H]2[C@H]2OC(=O)[C@H](C)[C@@H]2[C@@H](O)C1 +514047,CC1=C2C(=O)C=C(CO)[C@@H]2[C@H]2OC(=O)[C@H](C)[C@@H]2[C@@H](O)C1,323.11363,[M+FA]-,60.0,test,CC1=C2C(=O)C=C(CO)[C@@H]2[C@H]2OC(=O)[C@H](C)[C@@H]2[C@@H](O)C1 +514048,CC1=C2C(=O)C=C(CO)[C@@H]2[C@H]2OC(=O)[C@H](C)[C@@H]2[C@@H](O)C1,323.11363,[M+FA]-,15.0,test,CC1=C2C(=O)C=C(CO)[C@@H]2[C@H]2OC(=O)[C@H](C)[C@@H]2[C@@H](O)C1 +514049,CC1=C2C(=O)C=C(CO)[C@@H]2[C@H]2OC(=O)[C@H](C)[C@@H]2[C@@H](O)C1,323.11363,[M+FA]-,20.0,test,CC1=C2C(=O)C=C(CO)[C@@H]2[C@H]2OC(=O)[C@H](C)[C@@H]2[C@@H](O)C1 +514050,CC1=C2C(O)C(=O)OC(c3cocc3)C2(C)CCC1O,323.11363,[M+FA]-,20.0,test,CC1=C2C(O)C(=O)OC(c3ccoc3)C2(C)CCC1O +514051,CC1=C2C(O)C(=O)OC(c3cocc3)C2(C)CCC1O,323.11363,[M+FA]-,20.0,test,CC1=C2C(O)C(=O)OC(c3ccoc3)C2(C)CCC1O +514052,CC1=C2C(O)C(=O)OC(c3cocc3)C2(C)CCC1O,323.11363,[M+FA]-,60.0,test,CC1=C2C(O)C(=O)OC(c3ccoc3)C2(C)CCC1O +514053,CC1=C2C(O)C(=O)OC(c3cocc3)C2(C)CCC1O,323.11363,[M+FA]-,15.0,test,CC1=C2C(O)C(=O)OC(c3ccoc3)C2(C)CCC1O +514054,CC1=C2C(O)C(=O)OC(c3cocc3)C2(C)CCC1O,323.11363,[M+FA]-,20.0,test,CC1=C2C(O)C(=O)OC(c3ccoc3)C2(C)CCC1O +514055,C=C1C(=O)O[C@@H]2/C=C(\CO)CC/C=C(/C=O)C[C@@H](O)[C@@H]12,277.10815,[M-H]-,20.0,test,C=C1C(=O)O[C@@H]2/C=C(\CO)CC/C=C(/C=O)C[C@@H](O)[C@@H]12 +514056,C=C1C(=O)O[C@@H]2/C=C(\CO)CC/C=C(/C=O)C[C@@H](O)[C@@H]12,277.10815,[M-H]-,20.0,test,C=C1C(=O)O[C@@H]2/C=C(\CO)CC/C=C(/C=O)C[C@@H](O)[C@@H]12 +514057,C=C1C(=O)O[C@@H]2/C=C(\CO)CC/C=C(/C=O)C[C@@H](O)[C@@H]12,277.10815,[M-H]-,60.0,test,C=C1C(=O)O[C@@H]2/C=C(\CO)CC/C=C(/C=O)C[C@@H](O)[C@@H]12 +514058,C=C1C(=O)O[C@@H]2/C=C(\CO)CC/C=C(/C=O)C[C@@H](O)[C@@H]12,277.10815,[M-H]-,30.0,test,C=C1C(=O)O[C@@H]2/C=C(\CO)CC/C=C(/C=O)C[C@@H](O)[C@@H]12 +514059,C=C1C(=O)O[C@@H]2/C=C(\CO)CC/C=C(/C=O)C[C@@H](O)[C@@H]12,277.10815,[M-H]-,20.0,test,C=C1C(=O)O[C@@H]2/C=C(\CO)CC/C=C(/C=O)C[C@@H](O)[C@@H]12 +514060,C=C1C(=O)O[C@@H]2/C=C(\CO)CC/C=C(/C=O)C[C@@H](O)[C@@H]12,323.11363,[M+FA]-,20.0,test,C=C1C(=O)O[C@@H]2/C=C(\CO)CC/C=C(/C=O)C[C@@H](O)[C@@H]12 +514061,C=C1C(=O)O[C@@H]2/C=C(\CO)CC/C=C(/C=O)C[C@@H](O)[C@@H]12,323.11363,[M+FA]-,20.0,test,C=C1C(=O)O[C@@H]2/C=C(\CO)CC/C=C(/C=O)C[C@@H](O)[C@@H]12 +514062,C=C1C(=O)O[C@@H]2/C=C(\CO)CC/C=C(/C=O)C[C@@H](O)[C@@H]12,323.11363,[M+FA]-,60.0,test,C=C1C(=O)O[C@@H]2/C=C(\CO)CC/C=C(/C=O)C[C@@H](O)[C@@H]12 +514063,C=C1C(=O)O[C@@H]2/C=C(\CO)CC/C=C(/C=O)C[C@@H](O)[C@@H]12,323.11363,[M+FA]-,15.0,test,C=C1C(=O)O[C@@H]2/C=C(\CO)CC/C=C(/C=O)C[C@@H](O)[C@@H]12 +514064,C=C1C(=O)O[C@@H]2/C=C(\CO)CC/C=C(/C=O)C[C@@H](O)[C@@H]12,323.11363,[M+FA]-,20.0,test,C=C1C(=O)O[C@@H]2/C=C(\CO)CC/C=C(/C=O)C[C@@H](O)[C@@H]12 +514065,COc1ccc2ccc(=O)oc2c1CC(O)C(C)(C)O,243.10158,[M+H-2H2O]+,20.0,test,COc1ccc2ccc(=O)oc2c1CC(O)C(C)(C)O +514066,COc1ccc2ccc(=O)oc2c1CC(O)C(C)(C)O,243.10158,[M+H-2H2O]+,20.0,test,COc1ccc2ccc(=O)oc2c1CC(O)C(C)(C)O +514067,COc1ccc2ccc(=O)oc2c1CC(O)C(C)(C)O,243.10158,[M+H-2H2O]+,60.0,test,COc1ccc2ccc(=O)oc2c1CC(O)C(C)(C)O +514068,COc1ccc2ccc(=O)oc2c1CC(O)C(C)(C)O,243.10158,[M+H-2H2O]+,30.0,test,COc1ccc2ccc(=O)oc2c1CC(O)C(C)(C)O +514069,COc1ccc2ccc(=O)oc2c1CC(O)C(C)(C)O,243.10158,[M+H-2H2O]+,20.0,test,COc1ccc2ccc(=O)oc2c1CC(O)C(C)(C)O +514070,COc1ccc2ccc(=O)oc2c1CC(O)C(C)(C)O,261.11214,[M+H-H2O]+,20.0,test,COc1ccc2ccc(=O)oc2c1CC(O)C(C)(C)O +514071,COc1ccc2ccc(=O)oc2c1CC(O)C(C)(C)O,261.11214,[M+H-H2O]+,20.0,test,COc1ccc2ccc(=O)oc2c1CC(O)C(C)(C)O +514072,COc1ccc2ccc(=O)oc2c1CC(O)C(C)(C)O,261.11214,[M+H-H2O]+,15.0,test,COc1ccc2ccc(=O)oc2c1CC(O)C(C)(C)O +514073,COc1ccc2ccc(=O)oc2c1CC(O)C(C)(C)O,261.11214,[M+H-H2O]+,60.0,test,COc1ccc2ccc(=O)oc2c1CC(O)C(C)(C)O +514074,COc1ccc2ccc(=O)oc2c1CC(O)C(C)(C)O,261.11214,[M+H-H2O]+,30.0,test,COc1ccc2ccc(=O)oc2c1CC(O)C(C)(C)O +514075,COc1ccc2ccc(=O)oc2c1CC(O)C(C)(C)O,261.11214,[M+H-H2O]+,20.0,test,COc1ccc2ccc(=O)oc2c1CC(O)C(C)(C)O +514076,COc1ccc2ccc(=O)oc2c1CC(O)C(C)(C)O,261.11214,[M+H-H2O]+,60.0,test,COc1ccc2ccc(=O)oc2c1CC(O)C(C)(C)O +514077,COc1ccc2ccc(=O)oc2c1CC(O)C(C)(C)O,261.11214,[M+H-H2O]+,20.0,test,COc1ccc2ccc(=O)oc2c1CC(O)C(C)(C)O +514078,COc1ccc2ccc(=O)oc2c1CC(O)C(C)(C)O,301.10464,[M+Na]+,20.0,test,COc1ccc2ccc(=O)oc2c1CC(O)C(C)(C)O +514079,COc1ccc2ccc(=O)oc2c1CC(O)C(C)(C)O,301.10464,[M+Na]+,60.0,test,COc1ccc2ccc(=O)oc2c1CC(O)C(C)(C)O +514080,COc1ccc2ccc(=O)oc2c1CC(O)C(C)(C)O,301.10464,[M+Na]+,30.0,test,COc1ccc2ccc(=O)oc2c1CC(O)C(C)(C)O +514081,COc1ccc2ccc(=O)oc2c1CC(O)C(C)(C)O,301.10464,[M+Na]+,20.0,test,COc1ccc2ccc(=O)oc2c1CC(O)C(C)(C)O +514082,COc1ccc2ccc(=O)oc2c1C[C@H](O)C(C)(C)O,243.10158,[M+H-2H2O]+,20.0,test,COc1ccc2ccc(=O)oc2c1C[C@H](O)C(C)(C)O +514083,COc1ccc2ccc(=O)oc2c1C[C@H](O)C(C)(C)O,243.10158,[M+H-2H2O]+,20.0,test,COc1ccc2ccc(=O)oc2c1C[C@H](O)C(C)(C)O +514084,COc1ccc2ccc(=O)oc2c1C[C@H](O)C(C)(C)O,243.10158,[M+H-2H2O]+,60.0,test,COc1ccc2ccc(=O)oc2c1C[C@H](O)C(C)(C)O +514085,COc1ccc2ccc(=O)oc2c1C[C@H](O)C(C)(C)O,243.10158,[M+H-2H2O]+,30.0,test,COc1ccc2ccc(=O)oc2c1C[C@H](O)C(C)(C)O +514086,COc1ccc2ccc(=O)oc2c1C[C@H](O)C(C)(C)O,243.10158,[M+H-2H2O]+,20.0,test,COc1ccc2ccc(=O)oc2c1C[C@H](O)C(C)(C)O +514087,COc1ccc2ccc(=O)oc2c1C[C@H](O)C(C)(C)O,261.11214,[M+H-H2O]+,20.0,test,COc1ccc2ccc(=O)oc2c1C[C@H](O)C(C)(C)O +514088,COc1ccc2ccc(=O)oc2c1C[C@H](O)C(C)(C)O,261.11214,[M+H-H2O]+,20.0,test,COc1ccc2ccc(=O)oc2c1C[C@H](O)C(C)(C)O +514089,COc1ccc2ccc(=O)oc2c1C[C@H](O)C(C)(C)O,261.11214,[M+H-H2O]+,60.0,test,COc1ccc2ccc(=O)oc2c1C[C@H](O)C(C)(C)O +514090,COc1ccc2ccc(=O)oc2c1C[C@H](O)C(C)(C)O,261.11214,[M+H-H2O]+,15.0,test,COc1ccc2ccc(=O)oc2c1C[C@H](O)C(C)(C)O +514091,COc1ccc2ccc(=O)oc2c1C[C@H](O)C(C)(C)O,261.11214,[M+H-H2O]+,20.0,test,COc1ccc2ccc(=O)oc2c1C[C@H](O)C(C)(C)O +514092,COc1ccc2ccc(=O)oc2c1C[C@H](O)C(C)(C)O,261.11214,[M+H-H2O]+,20.0,test,COc1ccc2ccc(=O)oc2c1C[C@H](O)C(C)(C)O +514093,COc1ccc2ccc(=O)oc2c1C[C@H](O)C(C)(C)O,261.11214,[M+H-H2O]+,60.0,test,COc1ccc2ccc(=O)oc2c1C[C@H](O)C(C)(C)O +514094,COc1ccc2ccc(=O)oc2c1C[C@H](O)C(C)(C)O,261.11214,[M+H-H2O]+,15.0,test,COc1ccc2ccc(=O)oc2c1C[C@H](O)C(C)(C)O +514095,COc1ccc2ccc(=O)oc2c1C[C@H](O)C(C)(C)O,296.14925,[M+NH4]+,20.0,test,COc1ccc2ccc(=O)oc2c1C[C@H](O)C(C)(C)O +514096,COc1ccc2ccc(=O)oc2c1C[C@H](O)C(C)(C)O,296.14925,[M+NH4]+,20.0,test,COc1ccc2ccc(=O)oc2c1C[C@H](O)C(C)(C)O +514097,COc1ccc2ccc(=O)oc2c1C[C@H](O)C(C)(C)O,296.14925,[M+NH4]+,60.0,test,COc1ccc2ccc(=O)oc2c1C[C@H](O)C(C)(C)O +514098,COc1ccc2ccc(=O)oc2c1C[C@H](O)C(C)(C)O,296.14925,[M+NH4]+,15.0,test,COc1ccc2ccc(=O)oc2c1C[C@H](O)C(C)(C)O +514099,COc1ccc2ccc(=O)oc2c1C[C@H](O)C(C)(C)O,296.14925,[M+NH4]+,20.0,test,COc1ccc2ccc(=O)oc2c1C[C@H](O)C(C)(C)O +514100,COc1ccc2ccc(=O)oc2c1C[C@H](O)C(C)(C)O,301.10464,[M+Na]+,20.0,test,COc1ccc2ccc(=O)oc2c1C[C@H](O)C(C)(C)O +514101,COc1ccc2ccc(=O)oc2c1C[C@H](O)C(C)(C)O,301.10464,[M+Na]+,60.0,test,COc1ccc2ccc(=O)oc2c1C[C@H](O)C(C)(C)O +514102,COc1ccc2ccc(=O)oc2c1C[C@H](O)C(C)(C)O,301.10464,[M+Na]+,30.0,test,COc1ccc2ccc(=O)oc2c1C[C@H](O)C(C)(C)O +514103,COc1ccc2ccc(=O)oc2c1C[C@H](O)C(C)(C)O,301.10464,[M+Na]+,20.0,test,COc1ccc2ccc(=O)oc2c1C[C@H](O)C(C)(C)O +514104,COc1c(Cl)cc(NC(=O)CN2CCCC2(C)C(=O)O)cc1,325.09606,[M-H]-,20.0,test,COc1ccc(NC(=O)CN2CCCC2(C)C(=O)O)cc1Cl +514105,COc1c(Cl)cc(NC(=O)CN2CCCC2(C)C(=O)O)cc1,325.09606,[M-H]-,20.0,test,COc1ccc(NC(=O)CN2CCCC2(C)C(=O)O)cc1Cl +514106,COc1c(Cl)cc(NC(=O)CN2CCCC2(C)C(=O)O)cc1,325.09606,[M-H]-,60.0,test,COc1ccc(NC(=O)CN2CCCC2(C)C(=O)O)cc1Cl +514107,COc1c(Cl)cc(NC(=O)CN2CCCC2(C)C(=O)O)cc1,325.09606,[M-H]-,30.0,test,COc1ccc(NC(=O)CN2CCCC2(C)C(=O)O)cc1Cl +514108,COc1c(Cl)cc(NC(=O)CN2CCCC2(C)C(=O)O)cc1,325.09606,[M-H]-,20.0,test,COc1ccc(NC(=O)CN2CCCC2(C)C(=O)O)cc1Cl +514109,O=C(O)CCN(Cc1ccc(Cl)cc1)C(=O)N1CCOCC1,325.09606,[M-H]-,20.0,test,O=C(O)CCN(Cc1ccc(Cl)cc1)C(=O)N1CCOCC1 +514110,O=C(O)CCN(Cc1ccc(Cl)cc1)C(=O)N1CCOCC1,325.09606,[M-H]-,20.0,test,O=C(O)CCN(Cc1ccc(Cl)cc1)C(=O)N1CCOCC1 +514111,O=C(O)CCN(Cc1ccc(Cl)cc1)C(=O)N1CCOCC1,325.09606,[M-H]-,60.0,test,O=C(O)CCN(Cc1ccc(Cl)cc1)C(=O)N1CCOCC1 +514112,O=C(O)CCN(Cc1ccc(Cl)cc1)C(=O)N1CCOCC1,325.09606,[M-H]-,30.0,test,O=C(O)CCN(Cc1ccc(Cl)cc1)C(=O)N1CCOCC1 +514113,O=C(O)CCN(Cc1ccc(Cl)cc1)C(=O)N1CCOCC1,325.09606,[M-H]-,20.0,test,O=C(O)CCN(Cc1ccc(Cl)cc1)C(=O)N1CCOCC1 +514114,O=C(O)CCN(Cc1ccc(Cl)cc1)C(=O)N1CCOCC1,325.09606,[M-H]-,60.0,test,O=C(O)CCN(Cc1ccc(Cl)cc1)C(=O)N1CCOCC1 +514115,O=C(O)CCN(Cc1ccc(Cl)cc1)C(=O)N1CCOCC1,325.09606,[M-H]-,20.0,test,O=C(O)CCN(Cc1ccc(Cl)cc1)C(=O)N1CCOCC1 +514116,COc1c(Cl)cc(NC(=O)CN2CCCC2(C)C(=O)O)cc1,327.11061,[M+H]+,20.0,test,COc1ccc(NC(=O)CN2CCCC2(C)C(=O)O)cc1Cl +514117,COc1c(Cl)cc(NC(=O)CN2CCCC2(C)C(=O)O)cc1,327.11061,[M+H]+,20.0,test,COc1ccc(NC(=O)CN2CCCC2(C)C(=O)O)cc1Cl +514118,COc1c(Cl)cc(NC(=O)CN2CCCC2(C)C(=O)O)cc1,327.11061,[M+H]+,60.0,test,COc1ccc(NC(=O)CN2CCCC2(C)C(=O)O)cc1Cl +514119,COc1c(Cl)cc(NC(=O)CN2CCCC2(C)C(=O)O)cc1,327.11061,[M+H]+,30.0,test,COc1ccc(NC(=O)CN2CCCC2(C)C(=O)O)cc1Cl +514120,COc1c(Cl)cc(NC(=O)CN2CCCC2(C)C(=O)O)cc1,327.11061,[M+H]+,20.0,test,COc1ccc(NC(=O)CN2CCCC2(C)C(=O)O)cc1Cl +514121,COc1c(Cl)cc(NC(=O)CN2CCCC2(C)C(=O)O)cc1,327.11061,[M+H]+,60.0,test,COc1ccc(NC(=O)CN2CCCC2(C)C(=O)O)cc1Cl +514122,COc1c(Cl)cc(NC(=O)CN2CCCC2(C)C(=O)O)cc1,327.11061,[M+H]+,30.0,test,COc1ccc(NC(=O)CN2CCCC2(C)C(=O)O)cc1Cl +514123,COc1c(Cl)cc(NC(=O)CN2CCCC2(C)C(=O)O)cc1,327.11061,[M+H]+,20.0,test,COc1ccc(NC(=O)CN2CCCC2(C)C(=O)O)cc1Cl +514124,O=C(O)CCN(Cc1ccc(Cl)cc1)C(=O)N1CCOCC1,327.11061,[M+H]+,20.0,test,O=C(O)CCN(Cc1ccc(Cl)cc1)C(=O)N1CCOCC1 +514125,O=C(O)CCN(Cc1ccc(Cl)cc1)C(=O)N1CCOCC1,327.11061,[M+H]+,20.0,test,O=C(O)CCN(Cc1ccc(Cl)cc1)C(=O)N1CCOCC1 +514126,O=C(O)CCN(Cc1ccc(Cl)cc1)C(=O)N1CCOCC1,327.11061,[M+H]+,60.0,test,O=C(O)CCN(Cc1ccc(Cl)cc1)C(=O)N1CCOCC1 +514127,O=C(O)CCN(Cc1ccc(Cl)cc1)C(=O)N1CCOCC1,327.11061,[M+H]+,15.0,test,O=C(O)CCN(Cc1ccc(Cl)cc1)C(=O)N1CCOCC1 +514128,O=C(O)CCN(Cc1ccc(Cl)cc1)C(=O)N1CCOCC1,327.11061,[M+H]+,20.0,test,O=C(O)CCN(Cc1ccc(Cl)cc1)C(=O)N1CCOCC1 +514129,Cc1ccc(NC(=S)NC(=O)C2CCCCC2)cc1Cl,309.08339,[M-H]-,20.0,test,Cc1ccc(NC(=S)NC(=O)C2CCCCC2)cc1Cl +514130,Cc1ccc(NC(=S)NC(=O)C2CCCCC2)cc1Cl,309.08339,[M-H]-,20.0,test,Cc1ccc(NC(=S)NC(=O)C2CCCCC2)cc1Cl +514131,Cc1ccc(NC(=S)NC(=O)C2CCCCC2)cc1Cl,309.08339,[M-H]-,60.0,test,Cc1ccc(NC(=S)NC(=O)C2CCCCC2)cc1Cl +514132,Cc1ccc(NC(=S)NC(=O)C2CCCCC2)cc1Cl,309.08339,[M-H]-,30.0,test,Cc1ccc(NC(=S)NC(=O)C2CCCCC2)cc1Cl +514133,Cc1ccc(NC(=S)NC(=O)C2CCCCC2)cc1Cl,309.08339,[M-H]-,20.0,test,Cc1ccc(NC(=S)NC(=O)C2CCCCC2)cc1Cl +514134,Cc1ccc(NC(=S)NC(=O)C2CCCCC2)cc1Cl,309.08339,[M-H]-,20.0,test,Cc1ccc(NC(=S)NC(=O)C2CCCCC2)cc1Cl +514135,Cc1ccc(NC(=S)NC(=O)C2CCCCC2)cc1Cl,309.08339,[M-H]-,30.0,test,Cc1ccc(NC(=S)NC(=O)C2CCCCC2)cc1Cl +514136,Cc1ccc(NC(=S)NC(=O)C2CCCCC2)cc1Cl,309.08339,[M-H]-,60.0,test,Cc1ccc(NC(=S)NC(=O)C2CCCCC2)cc1Cl +514137,Cn1c(C(=O)NC2CCCCCC2)cc2sc(Cl)cc21,311.09794,[M+H]+,20.0,test,Cn1c(C(=O)NC2CCCCCC2)cc2sc(Cl)cc21 +514138,Cn1c(C(=O)NC2CCCCCC2)cc2sc(Cl)cc21,311.09794,[M+H]+,20.0,test,Cn1c(C(=O)NC2CCCCCC2)cc2sc(Cl)cc21 +514139,Cn1c(C(=O)NC2CCCCCC2)cc2sc(Cl)cc21,311.09794,[M+H]+,60.0,test,Cn1c(C(=O)NC2CCCCCC2)cc2sc(Cl)cc21 +514140,Cn1c(C(=O)NC2CCCCCC2)cc2sc(Cl)cc21,311.09794,[M+H]+,30.0,test,Cn1c(C(=O)NC2CCCCCC2)cc2sc(Cl)cc21 +514141,Cn1c(C(=O)NC2CCCCCC2)cc2sc(Cl)cc21,311.09794,[M+H]+,20.0,test,Cn1c(C(=O)NC2CCCCCC2)cc2sc(Cl)cc21 +514142,CN(c1ncc(Cl)cn1)C1CCN(c2nccn(C)c2=O)CC1,335.13816,[M+H]+,20.0,test,CN(c1ncc(Cl)cn1)C1CCN(c2nccn(C)c2=O)CC1 +514143,CN(c1ncc(Cl)cn1)C1CCN(c2nccn(C)c2=O)CC1,335.13816,[M+H]+,20.0,test,CN(c1ncc(Cl)cn1)C1CCN(c2nccn(C)c2=O)CC1 +514144,CN(c1ncc(Cl)cn1)C1CCN(c2nccn(C)c2=O)CC1,335.13816,[M+H]+,60.0,test,CN(c1ncc(Cl)cn1)C1CCN(c2nccn(C)c2=O)CC1 +514145,CN(c1ncc(Cl)cn1)C1CCN(c2nccn(C)c2=O)CC1,335.13816,[M+H]+,30.0,test,CN(c1ncc(Cl)cn1)C1CCN(c2nccn(C)c2=O)CC1 +514146,CN(c1ncc(Cl)cn1)C1CCN(c2nccn(C)c2=O)CC1,335.13816,[M+H]+,20.0,test,CN(c1ncc(Cl)cn1)C1CCN(c2nccn(C)c2=O)CC1 +514147,CC(C)(C)OC(=O)N1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1,417.15036,[M+FA]-,20.0,test,CC(C)(C)OC(=O)N1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1 +514148,CC(C)(C)OC(=O)N1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1,417.15036,[M+FA]-,60.0,test,CC(C)(C)OC(=O)N1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1 +514149,CC(C)(C)OC(=O)N1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1,417.15036,[M+FA]-,15.0,test,CC(C)(C)OC(=O)N1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1 +514150,CC(C)(C)OC(=O)N1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1,417.15036,[M+FA]-,20.0,test,CC(C)(C)OC(=O)N1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1 +514151,CC(C)(C)OC(=O)N1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1,373.15943,[M+H]+,30.0,test,CC(C)(C)OC(=O)N1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1 +514152,CC(C)(C)OC(=O)N1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1,373.15943,[M+H]+,30.0,test,CC(C)(C)OC(=O)N1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1 +514153,CC(C)(C)OC(=O)N1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1,373.15943,[M+H]+,20.0,test,CC(C)(C)OC(=O)N1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1 +514154,CC(C)(C)OC(=O)N1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1,373.15943,[M+H]+,60.0,test,CC(C)(C)OC(=O)N1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1 +514155,CC(C)(C)OC(=O)N1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1,373.15943,[M+H]+,30.0,test,CC(C)(C)OC(=O)N1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1 +514156,CC(C)(C)OC(=O)N1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1,373.15943,[M+H]+,20.0,test,CC(C)(C)OC(=O)N1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1 +514157,CC(C)(C)OC(=O)N1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1,373.15943,[M+H]+,30.0,test,CC(C)(C)OC(=O)N1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1 +514158,CC(C)(C)OC(=O)N1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1,373.15943,[M+H]+,60.0,test,CC(C)(C)OC(=O)N1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1 +514159,O=C(NC1CC(c2ccccc2F)C1)N1CC(CO)C1,323.14126,[M+FA]-,30.0,test,O=C(NC1CC(c2ccccc2F)C1)N1CC(CO)C1 +514160,O=C(NC1CC(c2ccccc2F)C1)N1CC(CO)C1,323.14126,[M+FA]-,30.0,test,O=C(NC1CC(c2ccccc2F)C1)N1CC(CO)C1 +514161,O=C(NC1CC(c2ccccc2F)C1)N1CC(CO)C1,323.14126,[M+FA]-,20.0,test,O=C(NC1CC(c2ccccc2F)C1)N1CC(CO)C1 +514162,O=C(NC1CC(c2ccccc2F)C1)N1CC(CO)C1,323.14126,[M+FA]-,60.0,test,O=C(NC1CC(c2ccccc2F)C1)N1CC(CO)C1 +514163,O=C(NC1CC(c2ccccc2F)C1)N1CC(CO)C1,323.14126,[M+FA]-,30.0,test,O=C(NC1CC(c2ccccc2F)C1)N1CC(CO)C1 +514164,O=C(NC1CC(c2ccccc2F)C1)N1CC(CO)C1,279.15033,[M+H]+,20.0,test,O=C(NC1CC(c2ccccc2F)C1)N1CC(CO)C1 +514165,O=C(NC1CC(c2ccccc2F)C1)N1CC(CO)C1,279.15033,[M+H]+,20.0,test,O=C(NC1CC(c2ccccc2F)C1)N1CC(CO)C1 +514166,O=C(NC1CC(c2ccccc2F)C1)N1CC(CO)C1,279.15033,[M+H]+,60.0,test,O=C(NC1CC(c2ccccc2F)C1)N1CC(CO)C1 +514167,O=C(NC1CC(c2ccccc2F)C1)N1CC(CO)C1,279.15033,[M+H]+,30.0,test,O=C(NC1CC(c2ccccc2F)C1)N1CC(CO)C1 +514168,O=C(NC1CC(c2ccccc2F)C1)N1CC(CO)C1,279.15033,[M+H]+,20.0,test,O=C(NC1CC(c2ccccc2F)C1)N1CC(CO)C1 +514169,Cc1c(C)sc(C2CCCN(Cc3nc(C(=O)O)cs3)C2)n1,338.09914,[M+H]+,20.0,test,Cc1nc(C2CCCN(Cc3nc(C(=O)O)cs3)C2)sc1C +514170,Cc1c(C)sc(C2CCCN(Cc3nc(C(=O)O)cs3)C2)n1,338.09914,[M+H]+,20.0,test,Cc1nc(C2CCCN(Cc3nc(C(=O)O)cs3)C2)sc1C +514171,Cc1c(C)sc(C2CCCN(Cc3nc(C(=O)O)cs3)C2)n1,338.09914,[M+H]+,60.0,test,Cc1nc(C2CCCN(Cc3nc(C(=O)O)cs3)C2)sc1C +514172,Cc1c(C)sc(C2CCCN(Cc3nc(C(=O)O)cs3)C2)n1,338.09914,[M+H]+,30.0,test,Cc1nc(C2CCCN(Cc3nc(C(=O)O)cs3)C2)sc1C +514173,Cc1c(C)sc(C2CCCN(Cc3nc(C(=O)O)cs3)C2)n1,338.09914,[M+H]+,20.0,test,Cc1nc(C2CCCN(Cc3nc(C(=O)O)cs3)C2)sc1C +514174,Cc1c(C)sc(C2CCCN(Cc3nc(C(=O)O)cs3)C2)n1,338.09914,[M+H]+,60.0,test,Cc1nc(C2CCCN(Cc3nc(C(=O)O)cs3)C2)sc1C +514175,Cc1c(C)sc(C2CCCN(Cc3nc(C(=O)O)cs3)C2)n1,338.09914,[M+H]+,30.0,test,Cc1nc(C2CCCN(Cc3nc(C(=O)O)cs3)C2)sc1C +514176,Cc1c(C)sc(C2CCCN(Cc3nc(C(=O)O)cs3)C2)n1,338.09914,[M+H]+,20.0,test,Cc1nc(C2CCCN(Cc3nc(C(=O)O)cs3)C2)sc1C +514177,CC1(C)CN(c2c3c4c(CCC4)sc3ncn2)CCS1(=O)=O,338.09914,[M+H]+,20.0,test,CC1(C)CN(c2ncnc3sc4c(c23)CCC4)CCS1(=O)=O +514178,CC1(C)CN(c2c3c4c(CCC4)sc3ncn2)CCS1(=O)=O,338.09914,[M+H]+,20.0,test,CC1(C)CN(c2ncnc3sc4c(c23)CCC4)CCS1(=O)=O +514179,CC1(C)CN(c2c3c4c(CCC4)sc3ncn2)CCS1(=O)=O,338.09914,[M+H]+,60.0,test,CC1(C)CN(c2ncnc3sc4c(c23)CCC4)CCS1(=O)=O +514180,CC1(C)CN(c2c3c4c(CCC4)sc3ncn2)CCS1(=O)=O,338.09914,[M+H]+,20.0,test,CC1(C)CN(c2ncnc3sc4c(c23)CCC4)CCS1(=O)=O +514181,CC1(C)CN(c2c3c4c(CCC4)sc3ncn2)CCS1(=O)=O,338.09914,[M+H]+,60.0,test,CC1(C)CN(c2ncnc3sc4c(c23)CCC4)CCS1(=O)=O +514182,CC1(C)CN(c2c3c4c(CCC4)sc3ncn2)CCS1(=O)=O,338.09914,[M+H]+,20.0,test,CC1(C)CN(c2ncnc3sc4c(c23)CCC4)CCS1(=O)=O +514183,CS(=O)(=O)c1cnc(N2CCN(Cc3cccs3)CC2)cc1,338.09914,[M+H]+,20.0,test,CS(=O)(=O)c1ccc(N2CCN(Cc3cccs3)CC2)nc1 +514184,CS(=O)(=O)c1cnc(N2CCN(Cc3cccs3)CC2)cc1,338.09914,[M+H]+,20.0,test,CS(=O)(=O)c1ccc(N2CCN(Cc3cccs3)CC2)nc1 +514185,CS(=O)(=O)c1cnc(N2CCN(Cc3cccs3)CC2)cc1,338.09914,[M+H]+,30.0,test,CS(=O)(=O)c1ccc(N2CCN(Cc3cccs3)CC2)nc1 +514186,CS(=O)(=O)c1cnc(N2CCN(Cc3cccs3)CC2)cc1,338.09914,[M+H]+,60.0,test,CS(=O)(=O)c1ccc(N2CCN(Cc3cccs3)CC2)nc1 +514187,CS(=O)(=O)c1cnc(N2CCN(Cc3cccs3)CC2)cc1,338.09914,[M+H]+,15.0,test,CS(=O)(=O)c1ccc(N2CCN(Cc3cccs3)CC2)nc1 +514188,CS(=O)(=O)c1cnc(N2CCN(Cc3cccs3)CC2)cc1,338.09914,[M+H]+,20.0,test,CS(=O)(=O)c1ccc(N2CCN(Cc3cccs3)CC2)nc1 +514189,CS(=O)(=O)c1cnc(N2CCN(Cc3cccs3)CC2)cc1,338.09914,[M+H]+,60.0,test,CS(=O)(=O)c1ccc(N2CCN(Cc3cccs3)CC2)nc1 +514190,CS(=O)(=O)c1cnc(N2CCN(Cc3cccs3)CC2)cc1,338.09914,[M+H]+,20.0,test,CS(=O)(=O)c1ccc(N2CCN(Cc3cccs3)CC2)nc1 +514191,Cc1cc(C)c(S(=O)(=O)N2CCC=C(c3cn(C)nc3)C2)s1,338.09914,[M+H]+,20.0,test,Cc1cc(C)c(S(=O)(=O)N2CCC=C(c3cnn(C)c3)C2)s1 +514192,Cc1cc(C)c(S(=O)(=O)N2CCC=C(c3cn(C)nc3)C2)s1,338.09914,[M+H]+,20.0,test,Cc1cc(C)c(S(=O)(=O)N2CCC=C(c3cnn(C)c3)C2)s1 +514193,Cc1cc(C)c(S(=O)(=O)N2CCC=C(c3cn(C)nc3)C2)s1,338.09914,[M+H]+,60.0,test,Cc1cc(C)c(S(=O)(=O)N2CCC=C(c3cnn(C)c3)C2)s1 +514194,Cc1cc(C)c(S(=O)(=O)N2CCC=C(c3cn(C)nc3)C2)s1,338.09914,[M+H]+,20.0,test,Cc1cc(C)c(S(=O)(=O)N2CCC=C(c3cnn(C)c3)C2)s1 +514195,Cc1cc(C)c(S(=O)(=O)N2CCC=C(c3cn(C)nc3)C2)s1,338.09914,[M+H]+,45.0,test,Cc1cc(C)c(S(=O)(=O)N2CCC=C(c3cnn(C)c3)C2)s1 +514196,O=S(=O)(Cc1ccccc1)NCC1CCCN1c1nccs1,338.09914,[M+H]+,20.0,test,O=S(=O)(Cc1ccccc1)NCC1CCCN1c1nccs1 +514197,O=S(=O)(Cc1ccccc1)NCC1CCCN1c1nccs1,338.09914,[M+H]+,20.0,test,O=S(=O)(Cc1ccccc1)NCC1CCCN1c1nccs1 +514198,O=S(=O)(Cc1ccccc1)NCC1CCCN1c1nccs1,338.09914,[M+H]+,60.0,test,O=S(=O)(Cc1ccccc1)NCC1CCCN1c1nccs1 +514199,O=S(=O)(Cc1ccccc1)NCC1CCCN1c1nccs1,338.09914,[M+H]+,30.0,test,O=S(=O)(Cc1ccccc1)NCC1CCCN1c1nccs1 +514200,O=S(=O)(Cc1ccccc1)NCC1CCCN1c1nccs1,338.09914,[M+H]+,20.0,test,O=S(=O)(Cc1ccccc1)NCC1CCCN1c1nccs1 +514201,CC1CCN(Cc2nnc(SCC(=O)c3cccs3)o2)CC1,338.09914,[M+H]+,20.0,test,CC1CCN(Cc2nnc(SCC(=O)c3cccs3)o2)CC1 +514202,CC1CCN(Cc2nnc(SCC(=O)c3cccs3)o2)CC1,338.09914,[M+H]+,20.0,test,CC1CCN(Cc2nnc(SCC(=O)c3cccs3)o2)CC1 +514203,CC1CCN(Cc2nnc(SCC(=O)c3cccs3)o2)CC1,338.09914,[M+H]+,60.0,test,CC1CCN(Cc2nnc(SCC(=O)c3cccs3)o2)CC1 +514204,CC1CCN(Cc2nnc(SCC(=O)c3cccs3)o2)CC1,338.09914,[M+H]+,15.0,test,CC1CCN(Cc2nnc(SCC(=O)c3cccs3)o2)CC1 +514205,CC1CCN(Cc2nnc(SCC(=O)c3cccs3)o2)CC1,338.09914,[M+H]+,20.0,test,CC1CCN(Cc2nnc(SCC(=O)c3cccs3)o2)CC1 +514206,CC1CCN(Cc2nnc(SCC(=O)c3cccs3)o2)CC1,338.09914,[M+H]+,20.0,test,CC1CCN(Cc2nnc(SCC(=O)c3cccs3)o2)CC1 +514207,CC1CCN(Cc2nnc(SCC(=O)c3cccs3)o2)CC1,338.09914,[M+H]+,20.0,test,CC1CCN(Cc2nnc(SCC(=O)c3cccs3)o2)CC1 +514208,CC1CCN(Cc2nnc(SCC(=O)c3cccs3)o2)CC1,338.09914,[M+H]+,60.0,test,CC1CCN(Cc2nnc(SCC(=O)c3cccs3)o2)CC1 +514209,CC1CCN(Cc2nnc(SCC(=O)c3cccs3)o2)CC1,338.09914,[M+H]+,30.0,test,CC1CCN(Cc2nnc(SCC(=O)c3cccs3)o2)CC1 +514210,CC1CCN(Cc2nnc(SCC(=O)c3cccs3)o2)CC1,338.09914,[M+H]+,20.0,test,CC1CCN(Cc2nnc(SCC(=O)c3cccs3)o2)CC1 +514211,CC1CCN(Cc2nnc(SCC(=O)c3cccs3)o2)CC1,338.09914,[M+H]+,30.0,test,CC1CCN(Cc2nnc(SCC(=O)c3cccs3)o2)CC1 +514212,CC1CCN(Cc2nnc(SCC(=O)c3cccs3)o2)CC1,338.09914,[M+H]+,20.0,test,CC1CCN(Cc2nnc(SCC(=O)c3cccs3)o2)CC1 +514213,CC1CCN(Cc2nnc(SCC(=O)c3cccs3)o2)CC1,338.09914,[M+H]+,60.0,test,CC1CCN(Cc2nnc(SCC(=O)c3cccs3)o2)CC1 +514214,CN(CC1CN(c2nc3ccccc3s2)C1)S(=O)(=O)C1CC1,338.09914,[M+H]+,20.0,test,CN(CC1CN(c2nc3ccccc3s2)C1)S(=O)(=O)C1CC1 +514215,CN(CC1CN(c2nc3ccccc3s2)C1)S(=O)(=O)C1CC1,338.09914,[M+H]+,20.0,test,CN(CC1CN(c2nc3ccccc3s2)C1)S(=O)(=O)C1CC1 +514216,CN(CC1CN(c2nc3ccccc3s2)C1)S(=O)(=O)C1CC1,338.09914,[M+H]+,45.0,test,CN(CC1CN(c2nc3ccccc3s2)C1)S(=O)(=O)C1CC1 +514217,CN(CC1CN(c2nc3ccccc3s2)C1)S(=O)(=O)C1CC1,338.09914,[M+H]+,60.0,test,CN(CC1CN(c2nc3ccccc3s2)C1)S(=O)(=O)C1CC1 +514218,CN(CC1CN(c2nc3ccccc3s2)C1)S(=O)(=O)C1CC1,338.09914,[M+H]+,20.0,test,CN(CC1CN(c2nc3ccccc3s2)C1)S(=O)(=O)C1CC1 +514219,CN(CC1CN(c2nc3ccccc3s2)C1)S(=O)(=O)C1CC1,338.09914,[M+H]+,45.0,test,CN(CC1CN(c2nc3ccccc3s2)C1)S(=O)(=O)C1CC1 +514220,CN(CC1CN(c2nc3ccccc3s2)C1)S(=O)(=O)C1CC1,338.09914,[M+H]+,60.0,test,CN(CC1CN(c2nc3ccccc3s2)C1)S(=O)(=O)C1CC1 +514221,CN(CC1CN(c2nc3ccccc3s2)C1)S(=O)(=O)C1CC1,338.09914,[M+H]+,20.0,test,CN(CC1CN(c2nc3ccccc3s2)C1)S(=O)(=O)C1CC1 +514222,Cc1cc2c(=O)n(C)c(SCC(=O)NC3CCCC3)nc2s1,338.09914,[M+H]+,20.0,test,Cc1cc2c(=O)n(C)c(SCC(=O)NC3CCCC3)nc2s1 +514223,Cc1cc2c(=O)n(C)c(SCC(=O)NC3CCCC3)nc2s1,338.09914,[M+H]+,20.0,test,Cc1cc2c(=O)n(C)c(SCC(=O)NC3CCCC3)nc2s1 +514224,Cc1cc2c(=O)n(C)c(SCC(=O)NC3CCCC3)nc2s1,338.09914,[M+H]+,60.0,test,Cc1cc2c(=O)n(C)c(SCC(=O)NC3CCCC3)nc2s1 +514225,Cc1cc2c(=O)n(C)c(SCC(=O)NC3CCCC3)nc2s1,338.09914,[M+H]+,15.0,test,Cc1cc2c(=O)n(C)c(SCC(=O)NC3CCCC3)nc2s1 +514226,Cc1cc2c(=O)n(C)c(SCC(=O)NC3CCCC3)nc2s1,338.09914,[M+H]+,20.0,test,Cc1cc2c(=O)n(C)c(SCC(=O)NC3CCCC3)nc2s1 +514227,CCCCOc1cccc(C(=O)NC(=S)NC2=NCCS2)c1,320.08858,[M+H-H2O]+,20.0,test,CCCCOc1cccc(C(=O)NC(=S)NC2=NCCS2)c1 +514228,CCCCOc1cccc(C(=O)NC(=S)NC2=NCCS2)c1,320.08858,[M+H-H2O]+,20.0,test,CCCCOc1cccc(C(=O)NC(=S)NC2=NCCS2)c1 +514229,CCCCOc1cccc(C(=O)NC(=S)NC2=NCCS2)c1,320.08858,[M+H-H2O]+,45.0,test,CCCCOc1cccc(C(=O)NC(=S)NC2=NCCS2)c1 +514230,CCCCOc1cccc(C(=O)NC(=S)NC2=NCCS2)c1,320.08858,[M+H-H2O]+,60.0,test,CCCCOc1cccc(C(=O)NC(=S)NC2=NCCS2)c1 +514231,CCCCOc1cccc(C(=O)NC(=S)NC2=NCCS2)c1,320.08858,[M+H-H2O]+,20.0,test,CCCCOc1cccc(C(=O)NC(=S)NC2=NCCS2)c1 +514232,Cn1cnc(S(=O)(=O)N2CCSC(c3ccccc3)CC2)c1,338.09914,[M+H]+,20.0,test,Cn1cnc(S(=O)(=O)N2CCSC(c3ccccc3)CC2)c1 +514233,Cn1cnc(S(=O)(=O)N2CCSC(c3ccccc3)CC2)c1,338.09914,[M+H]+,20.0,test,Cn1cnc(S(=O)(=O)N2CCSC(c3ccccc3)CC2)c1 +514234,Cn1cnc(S(=O)(=O)N2CCSC(c3ccccc3)CC2)c1,338.09914,[M+H]+,60.0,test,Cn1cnc(S(=O)(=O)N2CCSC(c3ccccc3)CC2)c1 +514235,Cn1cnc(S(=O)(=O)N2CCSC(c3ccccc3)CC2)c1,338.09914,[M+H]+,30.0,test,Cn1cnc(S(=O)(=O)N2CCSC(c3ccccc3)CC2)c1 +514236,Cn1cnc(S(=O)(=O)N2CCSC(c3ccccc3)CC2)c1,338.09914,[M+H]+,20.0,test,Cn1cnc(S(=O)(=O)N2CCSC(c3ccccc3)CC2)c1 +514237,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SC3Cn4cnc[n+]4C3)[C@H](C)[C@H]12,351.1116,[M]+,20.0,test,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SC3Cn4cnc[n+]4C3)[C@H](C)[C@H]12 +514238,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SC3Cn4cnc[n+]4C3)[C@H](C)[C@H]12,351.1116,[M]+,20.0,test,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SC3Cn4cnc[n+]4C3)[C@H](C)[C@H]12 +514239,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SC3Cn4cnc[n+]4C3)[C@H](C)[C@H]12,351.1116,[M]+,60.0,test,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SC3Cn4cnc[n+]4C3)[C@H](C)[C@H]12 +514240,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SC3Cn4cnc[n+]4C3)[C@H](C)[C@H]12,351.1116,[M]+,30.0,test,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SC3Cn4cnc[n+]4C3)[C@H](C)[C@H]12 +514241,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SC3Cn4cnc[n+]4C3)[C@H](C)[C@H]12,351.1116,[M]+,20.0,test,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SC3Cn4cnc[n+]4C3)[C@H](C)[C@H]12 +514242,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SC3Cn4cnc[n+]4C3)[C@H](C)[C@H]12,351.1116,[M]+,60.0,test,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SC3Cn4cnc[n+]4C3)[C@H](C)[C@H]12 +514243,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SC3Cn4cnc[n+]4C3)[C@H](C)[C@H]12,351.1116,[M]+,30.0,test,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SC3Cn4cnc[n+]4C3)[C@H](C)[C@H]12 +514244,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SC3Cn4cnc[n+]4C3)[C@H](C)[C@H]12,351.1116,[M]+,20.0,test,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SC3Cn4cnc[n+]4C3)[C@H](C)[C@H]12 +514245,C=CCNc1n[nH]c(-c2cc(S(=O)(=O)N3CCCC3)ccc2)n1,332.11867,[M-H]-,20.0,test,C=CCNc1n[nH]c(-c2cccc(S(=O)(=O)N3CCCC3)c2)n1 +514246,C=CCNc1n[nH]c(-c2cc(S(=O)(=O)N3CCCC3)ccc2)n1,332.11867,[M-H]-,20.0,test,C=CCNc1n[nH]c(-c2cccc(S(=O)(=O)N3CCCC3)c2)n1 +514247,C=CCNc1n[nH]c(-c2cc(S(=O)(=O)N3CCCC3)ccc2)n1,332.11867,[M-H]-,60.0,test,C=CCNc1n[nH]c(-c2cccc(S(=O)(=O)N3CCCC3)c2)n1 +514248,C=CCNc1n[nH]c(-c2cc(S(=O)(=O)N3CCCC3)ccc2)n1,332.11867,[M-H]-,20.0,test,C=CCNc1n[nH]c(-c2cccc(S(=O)(=O)N3CCCC3)c2)n1 +514249,C=CCNc1n[nH]c(-c2cc(S(=O)(=O)N3CCCC3)ccc2)n1,332.11867,[M-H]-,45.0,test,C=CCNc1n[nH]c(-c2cccc(S(=O)(=O)N3CCCC3)c2)n1 +514250,C=CCNc1n[nH]c(-c2cc(S(=O)(=O)N3CCCC3)ccc2)n1,332.11867,[M-H]-,60.0,test,C=CCNc1n[nH]c(-c2cccc(S(=O)(=O)N3CCCC3)c2)n1 +514251,C=CCNc1n[nH]c(-c2cc(S(=O)(=O)N3CCCC3)ccc2)n1,332.11867,[M-H]-,20.0,test,C=CCNc1n[nH]c(-c2cccc(S(=O)(=O)N3CCCC3)c2)n1 +514252,C=CCNc1n[nH]c(-c2cc(S(=O)(=O)N3CCCC3)ccc2)n1,332.11867,[M-H]-,45.0,test,C=CCNc1n[nH]c(-c2cccc(S(=O)(=O)N3CCCC3)c2)n1 +514253,C=CCNc1n[nH]c(-c2cc(S(=O)(=O)N3CCCC3)ccc2)n1,334.13322,[M+H]+,20.0,test,C=CCNc1n[nH]c(-c2cccc(S(=O)(=O)N3CCCC3)c2)n1 +514254,C=CCNc1n[nH]c(-c2cc(S(=O)(=O)N3CCCC3)ccc2)n1,334.13322,[M+H]+,20.0,test,C=CCNc1n[nH]c(-c2cccc(S(=O)(=O)N3CCCC3)c2)n1 +514255,C=CCNc1n[nH]c(-c2cc(S(=O)(=O)N3CCCC3)ccc2)n1,334.13322,[M+H]+,60.0,test,C=CCNc1n[nH]c(-c2cccc(S(=O)(=O)N3CCCC3)c2)n1 +514256,C=CCNc1n[nH]c(-c2cc(S(=O)(=O)N3CCCC3)ccc2)n1,334.13322,[M+H]+,20.0,test,C=CCNc1n[nH]c(-c2cccc(S(=O)(=O)N3CCCC3)c2)n1 +514257,C=CCNc1n[nH]c(-c2cc(S(=O)(=O)N3CCCC3)ccc2)n1,334.13322,[M+H]+,45.0,test,C=CCNc1n[nH]c(-c2cccc(S(=O)(=O)N3CCCC3)c2)n1 +514258,C=CCNc1n[nH]c(-c2cc(S(=O)(=O)N3CCCC3)ccc2)n1,334.13322,[M+H]+,60.0,test,C=CCNc1n[nH]c(-c2cccc(S(=O)(=O)N3CCCC3)c2)n1 +514259,C=CCNc1n[nH]c(-c2cc(S(=O)(=O)N3CCCC3)ccc2)n1,334.13322,[M+H]+,20.0,test,C=CCNc1n[nH]c(-c2cccc(S(=O)(=O)N3CCCC3)c2)n1 +514260,C=CCNc1n[nH]c(-c2cc(S(=O)(=O)N3CCCC3)ccc2)n1,334.13322,[M+H]+,45.0,test,C=CCNc1n[nH]c(-c2cccc(S(=O)(=O)N3CCCC3)c2)n1 +514261,CCOc1ccc(NC(=S)NNC(=O)c2cc(C)n(C)n2)cc1,332.11867,[M-H]-,20.0,test,CCOc1ccc(NC(=S)NNC(=O)c2cc(C)n(C)n2)cc1 +514262,CCOc1ccc(NC(=S)NNC(=O)c2cc(C)n(C)n2)cc1,332.11867,[M-H]-,20.0,test,CCOc1ccc(NC(=S)NNC(=O)c2cc(C)n(C)n2)cc1 +514263,CCOc1ccc(NC(=S)NNC(=O)c2cc(C)n(C)n2)cc1,332.11867,[M-H]-,60.0,test,CCOc1ccc(NC(=S)NNC(=O)c2cc(C)n(C)n2)cc1 +514264,CCOc1ccc(NC(=S)NNC(=O)c2cc(C)n(C)n2)cc1,332.11867,[M-H]-,30.0,test,CCOc1ccc(NC(=S)NNC(=O)c2cc(C)n(C)n2)cc1 +514265,CCOc1ccc(NC(=S)NNC(=O)c2cc(C)n(C)n2)cc1,332.11867,[M-H]-,20.0,test,CCOc1ccc(NC(=S)NNC(=O)c2cc(C)n(C)n2)cc1 +514266,CCOc1ccc(NC(=S)NNC(=O)c2cc(C)n(C)n2)cc1,332.11867,[M-H]-,20.0,test,CCOc1ccc(NC(=S)NNC(=O)c2cc(C)n(C)n2)cc1 +514267,CCOc1ccc(NC(=S)NNC(=O)c2cc(C)n(C)n2)cc1,332.11867,[M-H]-,30.0,test,CCOc1ccc(NC(=S)NNC(=O)c2cc(C)n(C)n2)cc1 +514268,CCOc1ccc(NC(=S)NNC(=O)c2cc(C)n(C)n2)cc1,332.11867,[M-H]-,60.0,test,CCOc1ccc(NC(=S)NNC(=O)c2cc(C)n(C)n2)cc1 +514269,CN(C)c1ccc(OC2CCN(C(=O)Nc3cccs3)C2)nn1,334.13322,[M+H]+,20.0,test,CN(C)c1ccc(OC2CCN(C(=O)Nc3cccs3)C2)nn1 +514270,CN(C)c1ccc(OC2CCN(C(=O)Nc3cccs3)C2)nn1,334.13322,[M+H]+,20.0,test,CN(C)c1ccc(OC2CCN(C(=O)Nc3cccs3)C2)nn1 +514271,CN(C)c1ccc(OC2CCN(C(=O)Nc3cccs3)C2)nn1,334.13322,[M+H]+,60.0,test,CN(C)c1ccc(OC2CCN(C(=O)Nc3cccs3)C2)nn1 +514272,CN(C)c1ccc(OC2CCN(C(=O)Nc3cccs3)C2)nn1,334.13322,[M+H]+,30.0,test,CN(C)c1ccc(OC2CCN(C(=O)Nc3cccs3)C2)nn1 +514273,CN(C)c1ccc(OC2CCN(C(=O)Nc3cccs3)C2)nn1,334.13322,[M+H]+,20.0,test,CN(C)c1ccc(OC2CCN(C(=O)Nc3cccs3)C2)nn1 +514274,CN(C)c1ccc(OC2CCN(C(=O)Nc3cccs3)C2)nn1,334.13322,[M+H]+,30.0,test,CN(C)c1ccc(OC2CCN(C(=O)Nc3cccs3)C2)nn1 +514275,CN(C)c1ccc(OC2CCN(C(=O)Nc3cccs3)C2)nn1,334.13322,[M+H]+,20.0,test,CN(C)c1ccc(OC2CCN(C(=O)Nc3cccs3)C2)nn1 +514276,CN(C)c1ccc(OC2CCN(C(=O)Nc3cccs3)C2)nn1,334.13322,[M+H]+,60.0,test,CN(C)c1ccc(OC2CCN(C(=O)Nc3cccs3)C2)nn1 +514277,CCOc1ccc(NC(=S)NNC(=O)c2cc(C)n(C)n2)cc1,334.13322,[M+H]+,20.0,test,CCOc1ccc(NC(=S)NNC(=O)c2cc(C)n(C)n2)cc1 +514278,CCOc1ccc(NC(=S)NNC(=O)c2cc(C)n(C)n2)cc1,334.13322,[M+H]+,20.0,test,CCOc1ccc(NC(=S)NNC(=O)c2cc(C)n(C)n2)cc1 +514279,CCOc1ccc(NC(=S)NNC(=O)c2cc(C)n(C)n2)cc1,334.13322,[M+H]+,60.0,test,CCOc1ccc(NC(=S)NNC(=O)c2cc(C)n(C)n2)cc1 +514280,CCOc1ccc(NC(=S)NNC(=O)c2cc(C)n(C)n2)cc1,334.13322,[M+H]+,15.0,test,CCOc1ccc(NC(=S)NNC(=O)c2cc(C)n(C)n2)cc1 +514281,CCOc1ccc(NC(=S)NNC(=O)c2cc(C)n(C)n2)cc1,334.13322,[M+H]+,20.0,test,CCOc1ccc(NC(=S)NNC(=O)c2cc(C)n(C)n2)cc1 +514282,Cc1cccc(C)c1-n1nnnc1SCC(=O)N1CCOCC1,334.13322,[M+H]+,20.0,test,Cc1cccc(C)c1-n1nnnc1SCC(=O)N1CCOCC1 +514283,Cc1cccc(C)c1-n1nnnc1SCC(=O)N1CCOCC1,334.13322,[M+H]+,20.0,test,Cc1cccc(C)c1-n1nnnc1SCC(=O)N1CCOCC1 +514284,Cc1cccc(C)c1-n1nnnc1SCC(=O)N1CCOCC1,334.13322,[M+H]+,60.0,test,Cc1cccc(C)c1-n1nnnc1SCC(=O)N1CCOCC1 +514285,Cc1cccc(C)c1-n1nnnc1SCC(=O)N1CCOCC1,334.13322,[M+H]+,15.0,test,Cc1cccc(C)c1-n1nnnc1SCC(=O)N1CCOCC1 +514286,Cc1cccc(C)c1-n1nnnc1SCC(=O)N1CCOCC1,334.13322,[M+H]+,20.0,test,Cc1cccc(C)c1-n1nnnc1SCC(=O)N1CCOCC1 +514287,Cc1noc(C)c1CS(=O)(=O)c1ccc(C(C)C)cc1,294.11584,[M+H]+,30.0,test,Cc1noc(C)c1CS(=O)(=O)c1ccc(C(C)C)cc1 +514288,Cc1noc(C)c1CS(=O)(=O)c1ccc(C(C)C)cc1,294.11584,[M+H]+,30.0,test,Cc1noc(C)c1CS(=O)(=O)c1ccc(C(C)C)cc1 +514289,Cc1noc(C)c1CS(=O)(=O)c1ccc(C(C)C)cc1,294.11584,[M+H]+,20.0,test,Cc1noc(C)c1CS(=O)(=O)c1ccc(C(C)C)cc1 +514290,Cc1noc(C)c1CS(=O)(=O)c1ccc(C(C)C)cc1,294.11584,[M+H]+,60.0,test,Cc1noc(C)c1CS(=O)(=O)c1ccc(C(C)C)cc1 +514291,Cc1noc(C)c1CS(=O)(=O)c1ccc(C(C)C)cc1,294.11584,[M+H]+,30.0,test,Cc1noc(C)c1CS(=O)(=O)c1ccc(C(C)C)cc1 +514292,O=S(=O)(NC1CCCN(Cc2c(F)cccc2Cl)C1)C1CC1,347.09908,[M+H]+,20.0,test,O=S(=O)(NC1CCCN(Cc2c(F)cccc2Cl)C1)C1CC1 +514293,O=S(=O)(NC1CCCN(Cc2c(F)cccc2Cl)C1)C1CC1,347.09908,[M+H]+,20.0,test,O=S(=O)(NC1CCCN(Cc2c(F)cccc2Cl)C1)C1CC1 +514294,O=S(=O)(NC1CCCN(Cc2c(F)cccc2Cl)C1)C1CC1,347.09908,[M+H]+,45.0,test,O=S(=O)(NC1CCCN(Cc2c(F)cccc2Cl)C1)C1CC1 +514295,O=S(=O)(NC1CCCN(Cc2c(F)cccc2Cl)C1)C1CC1,347.09908,[M+H]+,60.0,test,O=S(=O)(NC1CCCN(Cc2c(F)cccc2Cl)C1)C1CC1 +514296,O=S(=O)(NC1CCCN(Cc2c(F)cccc2Cl)C1)C1CC1,347.09908,[M+H]+,20.0,test,O=S(=O)(NC1CCCN(Cc2c(F)cccc2Cl)C1)C1CC1 +514297,O=S(=O)(NC1CCCN(Cc2c(F)cccc2Cl)C1)C1CC1,347.09908,[M+H]+,60.0,test,O=S(=O)(NC1CCCN(Cc2c(F)cccc2Cl)C1)C1CC1 +514298,O=S(=O)(NC1CCCN(Cc2c(F)cccc2Cl)C1)C1CC1,347.09908,[M+H]+,45.0,test,O=S(=O)(NC1CCCN(Cc2c(F)cccc2Cl)C1)C1CC1 +514299,O=S(=O)(NC1CCCN(Cc2c(F)cccc2Cl)C1)C1CC1,347.09908,[M+H]+,20.0,test,O=S(=O)(NC1CCCN(Cc2c(F)cccc2Cl)C1)C1CC1 +514300,Cn1nc(C(F)(F)F)cc1CC(=O)N1CCCC(CCC(=O)O)C1,346.1384,[M-H]-,20.0,test,Cn1nc(C(F)(F)F)cc1CC(=O)N1CCCC(CCC(=O)O)C1 +514301,Cn1nc(C(F)(F)F)cc1CC(=O)N1CCCC(CCC(=O)O)C1,346.1384,[M-H]-,20.0,test,Cn1nc(C(F)(F)F)cc1CC(=O)N1CCCC(CCC(=O)O)C1 +514302,Cn1nc(C(F)(F)F)cc1CC(=O)N1CCCC(CCC(=O)O)C1,346.1384,[M-H]-,60.0,test,Cn1nc(C(F)(F)F)cc1CC(=O)N1CCCC(CCC(=O)O)C1 +514303,Cn1nc(C(F)(F)F)cc1CC(=O)N1CCCC(CCC(=O)O)C1,346.1384,[M-H]-,30.0,test,Cn1nc(C(F)(F)F)cc1CC(=O)N1CCCC(CCC(=O)O)C1 +514304,Cn1nc(C(F)(F)F)cc1CC(=O)N1CCCC(CCC(=O)O)C1,346.1384,[M-H]-,20.0,test,Cn1nc(C(F)(F)F)cc1CC(=O)N1CCCC(CCC(=O)O)C1 +514305,Cn1nc(C(F)(F)F)cc1CC(=O)N1CCCC(CCC(=O)O)C1,346.1384,[M-H]-,60.0,test,Cn1nc(C(F)(F)F)cc1CC(=O)N1CCCC(CCC(=O)O)C1 +514306,Cn1nc(C(F)(F)F)cc1CC(=O)N1CCCC(CCC(=O)O)C1,346.1384,[M-H]-,30.0,test,Cn1nc(C(F)(F)F)cc1CC(=O)N1CCCC(CCC(=O)O)C1 +514307,Cn1nc(C(F)(F)F)cc1CC(=O)N1CCCC(CCC(=O)O)C1,346.1384,[M-H]-,20.0,test,Cn1nc(C(F)(F)F)cc1CC(=O)N1CCCC(CCC(=O)O)C1 +514308,Cn1cc(CC(=O)N2CCCC(CCC(=O)O)C2)c(C(F)(F)F)n1,346.1384,[M-H]-,20.0,test,Cn1cc(CC(=O)N2CCCC(CCC(=O)O)C2)c(C(F)(F)F)n1 +514309,Cn1cc(CC(=O)N2CCCC(CCC(=O)O)C2)c(C(F)(F)F)n1,346.1384,[M-H]-,20.0,test,Cn1cc(CC(=O)N2CCCC(CCC(=O)O)C2)c(C(F)(F)F)n1 +514310,Cn1cc(CC(=O)N2CCCC(CCC(=O)O)C2)c(C(F)(F)F)n1,346.1384,[M-H]-,30.0,test,Cn1cc(CC(=O)N2CCCC(CCC(=O)O)C2)c(C(F)(F)F)n1 +514311,Cn1cc(CC(=O)N2CCCC(CCC(=O)O)C2)c(C(F)(F)F)n1,346.1384,[M-H]-,60.0,test,Cn1cc(CC(=O)N2CCCC(CCC(=O)O)C2)c(C(F)(F)F)n1 +514312,Cn1cc(CC(=O)N2CCCC(CCC(=O)O)C2)c(C(F)(F)F)n1,346.1384,[M-H]-,20.0,test,Cn1cc(CC(=O)N2CCCC(CCC(=O)O)C2)c(C(F)(F)F)n1 +514313,Cn1cc(CC(=O)N2CCCC(CCC(=O)O)C2)c(C(F)(F)F)n1,346.1384,[M-H]-,45.0,test,Cn1cc(CC(=O)N2CCCC(CCC(=O)O)C2)c(C(F)(F)F)n1 +514314,Cn1cc(CC(=O)N2CCCC(CCC(=O)O)C2)c(C(F)(F)F)n1,346.1384,[M-H]-,60.0,test,Cn1cc(CC(=O)N2CCCC(CCC(=O)O)C2)c(C(F)(F)F)n1 +514315,Cn1cc(CC(=O)N2CCCC(CCC(=O)O)C2)c(C(F)(F)F)n1,346.1384,[M-H]-,20.0,test,Cn1cc(CC(=O)N2CCCC(CCC(=O)O)C2)c(C(F)(F)F)n1 +514316,C[C@@H]1COC[C@@](CO)(CNC(=O)c2cc(C(F)(F)F)ncc2)N1C,346.1384,[M-H]-,20.0,test,C[C@@H]1COC[C@@](CO)(CNC(=O)c2ccnc(C(F)(F)F)c2)N1C +514317,C[C@@H]1COC[C@@](CO)(CNC(=O)c2cc(C(F)(F)F)ncc2)N1C,346.1384,[M-H]-,20.0,test,C[C@@H]1COC[C@@](CO)(CNC(=O)c2ccnc(C(F)(F)F)c2)N1C +514318,C[C@@H]1COC[C@@](CO)(CNC(=O)c2cc(C(F)(F)F)ncc2)N1C,346.1384,[M-H]-,60.0,test,C[C@@H]1COC[C@@](CO)(CNC(=O)c2ccnc(C(F)(F)F)c2)N1C +514319,C[C@@H]1COC[C@@](CO)(CNC(=O)c2cc(C(F)(F)F)ncc2)N1C,346.1384,[M-H]-,20.0,test,C[C@@H]1COC[C@@](CO)(CNC(=O)c2ccnc(C(F)(F)F)c2)N1C +514320,C[C@@H]1COC[C@@](CO)(CNC(=O)c2cc(C(F)(F)F)ncc2)N1C,346.1384,[M-H]-,45.0,test,C[C@@H]1COC[C@@](CO)(CNC(=O)c2ccnc(C(F)(F)F)c2)N1C +514321,C[C@@H]1COC[C@@](CO)(CNC(=O)c2cc(C(F)(F)F)ncc2)N1C,346.1384,[M-H]-,60.0,test,C[C@@H]1COC[C@@](CO)(CNC(=O)c2ccnc(C(F)(F)F)c2)N1C +514322,C[C@@H]1COC[C@@](CO)(CNC(=O)c2cc(C(F)(F)F)ncc2)N1C,346.1384,[M-H]-,20.0,test,C[C@@H]1COC[C@@](CO)(CNC(=O)c2ccnc(C(F)(F)F)c2)N1C +514323,C[C@@H]1COC[C@@](CO)(CNC(=O)c2cc(C(F)(F)F)ncc2)N1C,346.1384,[M-H]-,45.0,test,C[C@@H]1COC[C@@](CO)(CNC(=O)c2ccnc(C(F)(F)F)c2)N1C +514324,C[C@@H]1COC[C@@](CO)(CNC(=O)c2cc(C(F)(F)F)ncc2)N1C,382.11508,[M+Cl]-,20.0,test,C[C@@H]1COC[C@@](CO)(CNC(=O)c2ccnc(C(F)(F)F)c2)N1C +514325,C[C@@H]1COC[C@@](CO)(CNC(=O)c2cc(C(F)(F)F)ncc2)N1C,382.11508,[M+Cl]-,20.0,test,C[C@@H]1COC[C@@](CO)(CNC(=O)c2ccnc(C(F)(F)F)c2)N1C +514326,C[C@@H]1COC[C@@](CO)(CNC(=O)c2cc(C(F)(F)F)ncc2)N1C,382.11508,[M+Cl]-,60.0,test,C[C@@H]1COC[C@@](CO)(CNC(=O)c2ccnc(C(F)(F)F)c2)N1C +514327,C[C@@H]1COC[C@@](CO)(CNC(=O)c2cc(C(F)(F)F)ncc2)N1C,382.11508,[M+Cl]-,30.0,test,C[C@@H]1COC[C@@](CO)(CNC(=O)c2ccnc(C(F)(F)F)c2)N1C +514328,C[C@@H]1COC[C@@](CO)(CNC(=O)c2cc(C(F)(F)F)ncc2)N1C,382.11508,[M+Cl]-,20.0,test,C[C@@H]1COC[C@@](CO)(CNC(=O)c2ccnc(C(F)(F)F)c2)N1C +514329,C[C@@H]1COC[C@@](CO)(CNC(=O)c2cc(C(F)(F)F)ncc2)N1C,382.11508,[M+Cl]-,60.0,test,C[C@@H]1COC[C@@](CO)(CNC(=O)c2ccnc(C(F)(F)F)c2)N1C +514330,C[C@@H]1COC[C@@](CO)(CNC(=O)c2cc(C(F)(F)F)ncc2)N1C,392.14388,[M+FA]-,20.0,test,C[C@@H]1COC[C@@](CO)(CNC(=O)c2ccnc(C(F)(F)F)c2)N1C +514331,C[C@@H]1COC[C@@](CO)(CNC(=O)c2cc(C(F)(F)F)ncc2)N1C,392.14388,[M+FA]-,20.0,test,C[C@@H]1COC[C@@](CO)(CNC(=O)c2ccnc(C(F)(F)F)c2)N1C +514332,C[C@@H]1COC[C@@](CO)(CNC(=O)c2cc(C(F)(F)F)ncc2)N1C,392.14388,[M+FA]-,60.0,test,C[C@@H]1COC[C@@](CO)(CNC(=O)c2ccnc(C(F)(F)F)c2)N1C +514333,C[C@@H]1COC[C@@](CO)(CNC(=O)c2cc(C(F)(F)F)ncc2)N1C,392.14388,[M+FA]-,15.0,test,C[C@@H]1COC[C@@](CO)(CNC(=O)c2ccnc(C(F)(F)F)c2)N1C +514334,C[C@@H]1COC[C@@](CO)(CNC(=O)c2cc(C(F)(F)F)ncc2)N1C,392.14388,[M+FA]-,20.0,test,C[C@@H]1COC[C@@](CO)(CNC(=O)c2ccnc(C(F)(F)F)c2)N1C +514335,C[C@@H]1COC[C@@](CO)(CNC(=O)c2cc(C(F)(F)F)ncc2)N1C,348.15295,[M+H]+,20.0,test,C[C@@H]1COC[C@@](CO)(CNC(=O)c2ccnc(C(F)(F)F)c2)N1C +514336,C[C@@H]1COC[C@@](CO)(CNC(=O)c2cc(C(F)(F)F)ncc2)N1C,348.15295,[M+H]+,20.0,test,C[C@@H]1COC[C@@](CO)(CNC(=O)c2ccnc(C(F)(F)F)c2)N1C +514337,C[C@@H]1COC[C@@](CO)(CNC(=O)c2cc(C(F)(F)F)ncc2)N1C,348.15295,[M+H]+,60.0,test,C[C@@H]1COC[C@@](CO)(CNC(=O)c2ccnc(C(F)(F)F)c2)N1C +514338,C[C@@H]1COC[C@@](CO)(CNC(=O)c2cc(C(F)(F)F)ncc2)N1C,348.15295,[M+H]+,30.0,test,C[C@@H]1COC[C@@](CO)(CNC(=O)c2ccnc(C(F)(F)F)c2)N1C +514339,C[C@@H]1COC[C@@](CO)(CNC(=O)c2cc(C(F)(F)F)ncc2)N1C,348.15295,[M+H]+,20.0,test,C[C@@H]1COC[C@@](CO)(CNC(=O)c2ccnc(C(F)(F)F)c2)N1C +514340,C[C@@H]1COC[C@@](CO)(CNC(=O)c2cc(C(F)(F)F)ncc2)N1C,348.15295,[M+H]+,60.0,test,C[C@@H]1COC[C@@](CO)(CNC(=O)c2ccnc(C(F)(F)F)c2)N1C +514341,C[C@@H]1COC[C@@](CO)(CNC(=O)c2cc(C(F)(F)F)ncc2)N1C,348.15295,[M+H]+,30.0,test,C[C@@H]1COC[C@@](CO)(CNC(=O)c2ccnc(C(F)(F)F)c2)N1C +514342,C[C@@H]1COC[C@@](CO)(CNC(=O)c2cc(C(F)(F)F)ncc2)N1C,348.15295,[M+H]+,20.0,test,C[C@@H]1COC[C@@](CO)(CNC(=O)c2ccnc(C(F)(F)F)c2)N1C +514343,Cn1cc(CC(=O)N2CCCC(CCC(=O)O)C2)c(C(F)(F)F)n1,348.15295,[M+H]+,20.0,test,Cn1cc(CC(=O)N2CCCC(CCC(=O)O)C2)c(C(F)(F)F)n1 +514344,Cn1cc(CC(=O)N2CCCC(CCC(=O)O)C2)c(C(F)(F)F)n1,348.15295,[M+H]+,20.0,test,Cn1cc(CC(=O)N2CCCC(CCC(=O)O)C2)c(C(F)(F)F)n1 +514345,Cn1cc(CC(=O)N2CCCC(CCC(=O)O)C2)c(C(F)(F)F)n1,348.15295,[M+H]+,60.0,test,Cn1cc(CC(=O)N2CCCC(CCC(=O)O)C2)c(C(F)(F)F)n1 +514346,Cn1cc(CC(=O)N2CCCC(CCC(=O)O)C2)c(C(F)(F)F)n1,348.15295,[M+H]+,30.0,test,Cn1cc(CC(=O)N2CCCC(CCC(=O)O)C2)c(C(F)(F)F)n1 +514347,Cn1cc(CC(=O)N2CCCC(CCC(=O)O)C2)c(C(F)(F)F)n1,348.15295,[M+H]+,20.0,test,Cn1cc(CC(=O)N2CCCC(CCC(=O)O)C2)c(C(F)(F)F)n1 +514348,Cn1cc(CC(=O)N2CCCC(CCC(=O)O)C2)c(C(F)(F)F)n1,348.15295,[M+H]+,60.0,test,Cn1cc(CC(=O)N2CCCC(CCC(=O)O)C2)c(C(F)(F)F)n1 +514349,Cn1cc(CC(=O)N2CCCC(CCC(=O)O)C2)c(C(F)(F)F)n1,348.15295,[M+H]+,30.0,test,Cn1cc(CC(=O)N2CCCC(CCC(=O)O)C2)c(C(F)(F)F)n1 +514350,Cn1cc(CC(=O)N2CCCC(CCC(=O)O)C2)c(C(F)(F)F)n1,348.15295,[M+H]+,20.0,test,Cn1cc(CC(=O)N2CCCC(CCC(=O)O)C2)c(C(F)(F)F)n1 +514351,Cn1nc(C(F)(F)F)cc1CC(=O)N1CCCC(CCC(=O)O)C1,348.15295,[M+H]+,20.0,test,Cn1nc(C(F)(F)F)cc1CC(=O)N1CCCC(CCC(=O)O)C1 +514352,Cn1nc(C(F)(F)F)cc1CC(=O)N1CCCC(CCC(=O)O)C1,348.15295,[M+H]+,20.0,test,Cn1nc(C(F)(F)F)cc1CC(=O)N1CCCC(CCC(=O)O)C1 +514353,Cn1nc(C(F)(F)F)cc1CC(=O)N1CCCC(CCC(=O)O)C1,348.15295,[M+H]+,60.0,test,Cn1nc(C(F)(F)F)cc1CC(=O)N1CCCC(CCC(=O)O)C1 +514354,Cn1nc(C(F)(F)F)cc1CC(=O)N1CCCC(CCC(=O)O)C1,348.15295,[M+H]+,30.0,test,Cn1nc(C(F)(F)F)cc1CC(=O)N1CCCC(CCC(=O)O)C1 +514355,Cn1nc(C(F)(F)F)cc1CC(=O)N1CCCC(CCC(=O)O)C1,348.15295,[M+H]+,20.0,test,Cn1nc(C(F)(F)F)cc1CC(=O)N1CCCC(CCC(=O)O)C1 +514356,Cn1nc(C(F)(F)F)cc1CC(=O)N1CCCC(CCC(=O)O)C1,348.15295,[M+H]+,60.0,test,Cn1nc(C(F)(F)F)cc1CC(=O)N1CCCC(CCC(=O)O)C1 +514357,Cn1nc(C(F)(F)F)cc1CC(=O)N1CCCC(CCC(=O)O)C1,348.15295,[M+H]+,30.0,test,Cn1nc(C(F)(F)F)cc1CC(=O)N1CCCC(CCC(=O)O)C1 +514358,Cn1nc(C(F)(F)F)cc1CC(=O)N1CCCC(CCC(=O)O)C1,348.15295,[M+H]+,20.0,test,Cn1nc(C(F)(F)F)cc1CC(=O)N1CCCC(CCC(=O)O)C1 +514359,CC(C)NS(=O)(=O)N1CCN(c2c3cccc(F)c3ncn2)CC1,352.1249,[M-H]-,20.0,test,CC(C)NS(=O)(=O)N1CCN(c2ncnc3c(F)cccc23)CC1 +514360,CC(C)NS(=O)(=O)N1CCN(c2c3cccc(F)c3ncn2)CC1,352.1249,[M-H]-,20.0,test,CC(C)NS(=O)(=O)N1CCN(c2ncnc3c(F)cccc23)CC1 +514361,CC(C)NS(=O)(=O)N1CCN(c2c3cccc(F)c3ncn2)CC1,352.1249,[M-H]-,60.0,test,CC(C)NS(=O)(=O)N1CCN(c2ncnc3c(F)cccc23)CC1 +514362,CC(C)NS(=O)(=O)N1CCN(c2c3cccc(F)c3ncn2)CC1,352.1249,[M-H]-,30.0,test,CC(C)NS(=O)(=O)N1CCN(c2ncnc3c(F)cccc23)CC1 +514363,CC(C)NS(=O)(=O)N1CCN(c2c3cccc(F)c3ncn2)CC1,352.1249,[M-H]-,20.0,test,CC(C)NS(=O)(=O)N1CCN(c2ncnc3c(F)cccc23)CC1 +514364,CC(C)NS(=O)(=O)N1CCN(c2c3cccc(F)c3ncn2)CC1,352.1249,[M-H]-,60.0,test,CC(C)NS(=O)(=O)N1CCN(c2ncnc3c(F)cccc23)CC1 +514365,CC(C)NS(=O)(=O)N1CCN(c2c3cccc(F)c3ncn2)CC1,352.1249,[M-H]-,30.0,test,CC(C)NS(=O)(=O)N1CCN(c2ncnc3c(F)cccc23)CC1 +514366,CC(C)NS(=O)(=O)N1CCN(c2c3cccc(F)c3ncn2)CC1,352.1249,[M-H]-,20.0,test,CC(C)NS(=O)(=O)N1CCN(c2ncnc3c(F)cccc23)CC1 +514367,CC(C)NS(=O)(=O)N1CCN(c2c3cccc(F)c3ncn2)CC1,388.10158,[M+Cl]-,20.0,test,CC(C)NS(=O)(=O)N1CCN(c2ncnc3c(F)cccc23)CC1 +514368,CC(C)NS(=O)(=O)N1CCN(c2c3cccc(F)c3ncn2)CC1,388.10158,[M+Cl]-,20.0,test,CC(C)NS(=O)(=O)N1CCN(c2ncnc3c(F)cccc23)CC1 +514369,CC(C)NS(=O)(=O)N1CCN(c2c3cccc(F)c3ncn2)CC1,388.10158,[M+Cl]-,60.0,test,CC(C)NS(=O)(=O)N1CCN(c2ncnc3c(F)cccc23)CC1 +514370,CC(C)NS(=O)(=O)N1CCN(c2c3cccc(F)c3ncn2)CC1,388.10158,[M+Cl]-,15.0,test,CC(C)NS(=O)(=O)N1CCN(c2ncnc3c(F)cccc23)CC1 +514371,CC(C)NS(=O)(=O)N1CCN(c2c3cccc(F)c3ncn2)CC1,388.10158,[M+Cl]-,20.0,test,CC(C)NS(=O)(=O)N1CCN(c2ncnc3c(F)cccc23)CC1 +514372,CC(C)NS(=O)(=O)N1CCN(c2c3cccc(F)c3ncn2)CC1,398.13038,[M+FA]-,20.0,test,CC(C)NS(=O)(=O)N1CCN(c2ncnc3c(F)cccc23)CC1 +514373,CC(C)NS(=O)(=O)N1CCN(c2c3cccc(F)c3ncn2)CC1,398.13038,[M+FA]-,20.0,test,CC(C)NS(=O)(=O)N1CCN(c2ncnc3c(F)cccc23)CC1 +514374,CC(C)NS(=O)(=O)N1CCN(c2c3cccc(F)c3ncn2)CC1,398.13038,[M+FA]-,60.0,test,CC(C)NS(=O)(=O)N1CCN(c2ncnc3c(F)cccc23)CC1 +514375,CC(C)NS(=O)(=O)N1CCN(c2c3cccc(F)c3ncn2)CC1,398.13038,[M+FA]-,15.0,test,CC(C)NS(=O)(=O)N1CCN(c2ncnc3c(F)cccc23)CC1 +514376,CC(C)NS(=O)(=O)N1CCN(c2c3cccc(F)c3ncn2)CC1,398.13038,[M+FA]-,20.0,test,CC(C)NS(=O)(=O)N1CCN(c2ncnc3c(F)cccc23)CC1 +514377,CC(C)NS(=O)(=O)N1CCN(c2c3cccc(F)c3ncn2)CC1,354.13945,[M+H]+,20.0,test,CC(C)NS(=O)(=O)N1CCN(c2ncnc3c(F)cccc23)CC1 +514378,CC(C)NS(=O)(=O)N1CCN(c2c3cccc(F)c3ncn2)CC1,354.13945,[M+H]+,20.0,test,CC(C)NS(=O)(=O)N1CCN(c2ncnc3c(F)cccc23)CC1 +514379,CC(C)NS(=O)(=O)N1CCN(c2c3cccc(F)c3ncn2)CC1,354.13945,[M+H]+,60.0,test,CC(C)NS(=O)(=O)N1CCN(c2ncnc3c(F)cccc23)CC1 +514380,CC(C)NS(=O)(=O)N1CCN(c2c3cccc(F)c3ncn2)CC1,354.13945,[M+H]+,20.0,test,CC(C)NS(=O)(=O)N1CCN(c2ncnc3c(F)cccc23)CC1 +514381,CC(C)NS(=O)(=O)N1CCN(c2c3cccc(F)c3ncn2)CC1,354.13945,[M+H]+,45.0,test,CC(C)NS(=O)(=O)N1CCN(c2ncnc3c(F)cccc23)CC1 +514382,CC(C)NS(=O)(=O)N1CCN(c2c3cccc(F)c3ncn2)CC1,354.13945,[M+H]+,60.0,test,CC(C)NS(=O)(=O)N1CCN(c2ncnc3c(F)cccc23)CC1 +514383,CC(C)NS(=O)(=O)N1CCN(c2c3cccc(F)c3ncn2)CC1,354.13945,[M+H]+,20.0,test,CC(C)NS(=O)(=O)N1CCN(c2ncnc3c(F)cccc23)CC1 +514384,CC(C)NS(=O)(=O)N1CCN(c2c3cccc(F)c3ncn2)CC1,354.13945,[M+H]+,45.0,test,CC(C)NS(=O)(=O)N1CCN(c2ncnc3c(F)cccc23)CC1 +514385,O=C(CCC1CCCOC1)NS(=O)(=O)Cc1cc(F)ccc1,328.10243,[M-H]-,20.0,test,O=C(CCC1CCCOC1)NS(=O)(=O)Cc1cccc(F)c1 +514386,O=C(CCC1CCCOC1)NS(=O)(=O)Cc1cc(F)ccc1,328.10243,[M-H]-,20.0,test,O=C(CCC1CCCOC1)NS(=O)(=O)Cc1cccc(F)c1 +514387,O=C(CCC1CCCOC1)NS(=O)(=O)Cc1cc(F)ccc1,328.10243,[M-H]-,60.0,test,O=C(CCC1CCCOC1)NS(=O)(=O)Cc1cccc(F)c1 +514388,O=C(CCC1CCCOC1)NS(=O)(=O)Cc1cc(F)ccc1,328.10243,[M-H]-,20.0,test,O=C(CCC1CCCOC1)NS(=O)(=O)Cc1cccc(F)c1 +514389,O=C(CCC1CCCOC1)NS(=O)(=O)Cc1cc(F)ccc1,328.10243,[M-H]-,45.0,test,O=C(CCC1CCCOC1)NS(=O)(=O)Cc1cccc(F)c1 +514390,O=C(CCC1CCCOC1)NS(=O)(=O)Cc1cc(F)ccc1,328.10243,[M-H]-,60.0,test,O=C(CCC1CCCOC1)NS(=O)(=O)Cc1cccc(F)c1 +514391,O=C(CCC1CCCOC1)NS(=O)(=O)Cc1cc(F)ccc1,328.10243,[M-H]-,20.0,test,O=C(CCC1CCCOC1)NS(=O)(=O)Cc1cccc(F)c1 +514392,O=C(CCC1CCCOC1)NS(=O)(=O)Cc1cc(F)ccc1,328.10243,[M-H]-,45.0,test,O=C(CCC1CCCOC1)NS(=O)(=O)Cc1cccc(F)c1 +514393,COc1ccc(OCCNC(=O)N2CCOC(C(=O)O)C2)cc1,323.12486,[M-H]-,20.0,test,COc1ccc(OCCNC(=O)N2CCOC(C(=O)O)C2)cc1 +514394,COc1ccc(OCCNC(=O)N2CCOC(C(=O)O)C2)cc1,323.12486,[M-H]-,20.0,test,COc1ccc(OCCNC(=O)N2CCOC(C(=O)O)C2)cc1 +514395,COc1ccc(OCCNC(=O)N2CCOC(C(=O)O)C2)cc1,323.12486,[M-H]-,60.0,test,COc1ccc(OCCNC(=O)N2CCOC(C(=O)O)C2)cc1 +514396,COc1ccc(OCCNC(=O)N2CCOC(C(=O)O)C2)cc1,323.12486,[M-H]-,15.0,test,COc1ccc(OCCNC(=O)N2CCOC(C(=O)O)C2)cc1 +514397,COc1ccc(OCCNC(=O)N2CCOC(C(=O)O)C2)cc1,323.12486,[M-H]-,20.0,test,COc1ccc(OCCNC(=O)N2CCOC(C(=O)O)C2)cc1 +514398,COc1ccc(OCCNC(=O)N2CCOC(C(=O)O)C2)cc1,325.13941,[M+H]+,20.0,test,COc1ccc(OCCNC(=O)N2CCOC(C(=O)O)C2)cc1 +514399,COc1ccc(OCCNC(=O)N2CCOC(C(=O)O)C2)cc1,325.13941,[M+H]+,20.0,test,COc1ccc(OCCNC(=O)N2CCOC(C(=O)O)C2)cc1 +514400,COc1ccc(OCCNC(=O)N2CCOC(C(=O)O)C2)cc1,325.13941,[M+H]+,60.0,test,COc1ccc(OCCNC(=O)N2CCOC(C(=O)O)C2)cc1 +514401,COc1ccc(OCCNC(=O)N2CCOC(C(=O)O)C2)cc1,325.13941,[M+H]+,30.0,test,COc1ccc(OCCNC(=O)N2CCOC(C(=O)O)C2)cc1 +514402,COc1ccc(OCCNC(=O)N2CCOC(C(=O)O)C2)cc1,325.13941,[M+H]+,20.0,test,COc1ccc(OCCNC(=O)N2CCOC(C(=O)O)C2)cc1 +514403,Cn1cc(NC(=O)NC(C)(C)C)c(-c2ccccc2)n1,317.16191,[M+FA]-,15.0,test,Cn1cc(NC(=O)NC(C)(C)C)c(-c2ccccc2)n1 +514404,Cn1cc(NC(=O)NC(C)(C)C)c(-c2ccccc2)n1,317.16191,[M+FA]-,15.0,test,Cn1cc(NC(=O)NC(C)(C)C)c(-c2ccccc2)n1 +514405,Cn1cc(NC(=O)NC(C)(C)C)c(-c2ccccc2)n1,317.16191,[M+FA]-,20.0,test,Cn1cc(NC(=O)NC(C)(C)C)c(-c2ccccc2)n1 +514406,Cn1cc(NC(=O)NC(C)(C)C)c(-c2ccccc2)n1,317.16191,[M+FA]-,60.0,test,Cn1cc(NC(=O)NC(C)(C)C)c(-c2ccccc2)n1 +514407,Cn1cc(NC(=O)NC(C)(C)C)c(-c2ccccc2)n1,317.16191,[M+FA]-,15.0,test,Cn1cc(NC(=O)NC(C)(C)C)c(-c2ccccc2)n1 +514408,CN(Cc1ncn[nH]1)C(=O)c1ccccc1C(C)(C)C,271.15643,[M-H]-,20.0,test,CN(Cc1ncn[nH]1)C(=O)c1ccccc1C(C)(C)C +514409,CN(Cc1ncn[nH]1)C(=O)c1ccccc1C(C)(C)C,271.15643,[M-H]-,20.0,test,CN(Cc1ncn[nH]1)C(=O)c1ccccc1C(C)(C)C +514410,CN(Cc1ncn[nH]1)C(=O)c1ccccc1C(C)(C)C,271.15643,[M-H]-,60.0,test,CN(Cc1ncn[nH]1)C(=O)c1ccccc1C(C)(C)C +514411,CN(Cc1ncn[nH]1)C(=O)c1ccccc1C(C)(C)C,271.15643,[M-H]-,20.0,test,CN(Cc1ncn[nH]1)C(=O)c1ccccc1C(C)(C)C +514412,CN(Cc1ncn[nH]1)C(=O)c1ccccc1C(C)(C)C,271.15643,[M-H]-,45.0,test,CN(Cc1ncn[nH]1)C(=O)c1ccccc1C(C)(C)C +514413,Cc1ccc(C(=O)N2CCC(n3ccnc3)CC2)n1C,273.17099,[M+H]+,20.0,test,Cc1ccc(C(=O)N2CCC(n3ccnc3)CC2)n1C +514414,Cc1ccc(C(=O)N2CCC(n3ccnc3)CC2)n1C,273.17099,[M+H]+,20.0,test,Cc1ccc(C(=O)N2CCC(n3ccnc3)CC2)n1C +514415,Cc1ccc(C(=O)N2CCC(n3ccnc3)CC2)n1C,273.17099,[M+H]+,15.0,test,Cc1ccc(C(=O)N2CCC(n3ccnc3)CC2)n1C +514416,Cc1ccc(C(=O)N2CCC(n3ccnc3)CC2)n1C,273.17099,[M+H]+,60.0,test,Cc1ccc(C(=O)N2CCC(n3ccnc3)CC2)n1C +514417,Cc1ccc(C(=O)N2CCC(n3ccnc3)CC2)n1C,273.17099,[M+H]+,30.0,test,Cc1ccc(C(=O)N2CCC(n3ccnc3)CC2)n1C +514418,Cc1ccc(C(=O)N2CCC(n3ccnc3)CC2)n1C,273.17099,[M+H]+,20.0,test,Cc1ccc(C(=O)N2CCC(n3ccnc3)CC2)n1C +514419,Cc1ccc(C(=O)N2CCC(n3ccnc3)CC2)n1C,273.17099,[M+H]+,60.0,test,Cc1ccc(C(=O)N2CCC(n3ccnc3)CC2)n1C +514420,Cc1ccc(C(=O)N2CCC(n3ccnc3)CC2)n1C,273.17099,[M+H]+,20.0,test,Cc1ccc(C(=O)N2CCC(n3ccnc3)CC2)n1C +514421,CCc1c(C(C)NC(=O)c2cc(C)nn2C)ccnc1,273.17099,[M+H]+,20.0,test,CCc1cnccc1C(C)NC(=O)c1cc(C)nn1C +514422,CCc1c(C(C)NC(=O)c2cc(C)nn2C)ccnc1,273.17099,[M+H]+,20.0,test,CCc1cnccc1C(C)NC(=O)c1cc(C)nn1C +514423,CCc1c(C(C)NC(=O)c2cc(C)nn2C)ccnc1,273.17099,[M+H]+,60.0,test,CCc1cnccc1C(C)NC(=O)c1cc(C)nn1C +514424,CCc1c(C(C)NC(=O)c2cc(C)nn2C)ccnc1,273.17099,[M+H]+,20.0,test,CCc1cnccc1C(C)NC(=O)c1cc(C)nn1C +514425,CCc1c(C(C)NC(=O)c2cc(C)nn2C)ccnc1,273.17099,[M+H]+,45.0,test,CCc1cnccc1C(C)NC(=O)c1cc(C)nn1C +514426,CCc1c(C(C)NC(=O)c2cc(C)nn2C)ccnc1,273.17099,[M+H]+,60.0,test,CCc1cnccc1C(C)NC(=O)c1cc(C)nn1C +514427,CCc1c(C(C)NC(=O)c2cc(C)nn2C)ccnc1,273.17099,[M+H]+,20.0,test,CCc1cnccc1C(C)NC(=O)c1cc(C)nn1C +514428,CCc1c(C(C)NC(=O)c2cc(C)nn2C)ccnc1,273.17099,[M+H]+,45.0,test,CCc1cnccc1C(C)NC(=O)c1cc(C)nn1C +514429,CN(Cc1ncn[nH]1)C(=O)c1ccccc1C(C)(C)C,273.17099,[M+H]+,20.0,test,CN(Cc1ncn[nH]1)C(=O)c1ccccc1C(C)(C)C +514430,CN(Cc1ncn[nH]1)C(=O)c1ccccc1C(C)(C)C,273.17099,[M+H]+,20.0,test,CN(Cc1ncn[nH]1)C(=O)c1ccccc1C(C)(C)C +514431,CN(Cc1ncn[nH]1)C(=O)c1ccccc1C(C)(C)C,273.17099,[M+H]+,60.0,test,CN(Cc1ncn[nH]1)C(=O)c1ccccc1C(C)(C)C +514432,CN(Cc1ncn[nH]1)C(=O)c1ccccc1C(C)(C)C,273.17099,[M+H]+,15.0,test,CN(Cc1ncn[nH]1)C(=O)c1ccccc1C(C)(C)C +514433,CN(Cc1ncn[nH]1)C(=O)c1ccccc1C(C)(C)C,273.17099,[M+H]+,20.0,test,CN(Cc1ncn[nH]1)C(=O)c1ccccc1C(C)(C)C +514434,CN(Cc1ncn[nH]1)C(=O)c1ccccc1C(C)(C)C,273.17099,[M+H]+,60.0,test,CN(Cc1ncn[nH]1)C(=O)c1ccccc1C(C)(C)C +514435,CN(Cc1ncn[nH]1)C(=O)c1ccccc1C(C)(C)C,273.17099,[M+H]+,15.0,test,CN(Cc1ncn[nH]1)C(=O)c1ccccc1C(C)(C)C +514436,CN(Cc1ncn[nH]1)C(=O)c1ccccc1C(C)(C)C,273.17099,[M+H]+,20.0,test,CN(Cc1ncn[nH]1)C(=O)c1ccccc1C(C)(C)C +514437,CCc1c(NC(=O)c2nn(C)c(C(C)C)c2)nccc1,273.17099,[M+H]+,20.0,test,CCc1cccnc1NC(=O)c1cc(C(C)C)n(C)n1 +514438,CCc1c(NC(=O)c2nn(C)c(C(C)C)c2)nccc1,273.17099,[M+H]+,20.0,test,CCc1cccnc1NC(=O)c1cc(C(C)C)n(C)n1 +514439,CCc1c(NC(=O)c2nn(C)c(C(C)C)c2)nccc1,273.17099,[M+H]+,60.0,test,CCc1cccnc1NC(=O)c1cc(C(C)C)n(C)n1 +514440,CCc1c(NC(=O)c2nn(C)c(C(C)C)c2)nccc1,273.17099,[M+H]+,30.0,test,CCc1cccnc1NC(=O)c1cc(C(C)C)n(C)n1 +514441,CCc1c(NC(=O)c2nn(C)c(C(C)C)c2)nccc1,273.17099,[M+H]+,20.0,test,CCc1cccnc1NC(=O)c1cc(C(C)C)n(C)n1 +514442,CCc1c(NC(=O)c2nn(C)c(C(C)C)c2)nccc1,273.17099,[M+H]+,60.0,test,CCc1cccnc1NC(=O)c1cc(C(C)C)n(C)n1 +514443,CCc1c(NC(=O)c2nn(C)c(C(C)C)c2)nccc1,273.17099,[M+H]+,30.0,test,CCc1cccnc1NC(=O)c1cc(C(C)C)n(C)n1 +514444,CCc1c(NC(=O)c2nn(C)c(C(C)C)c2)nccc1,273.17099,[M+H]+,20.0,test,CCc1cccnc1NC(=O)c1cc(C(C)C)n(C)n1 +514445,CC(c1ccncc1)N(C)C(=O)c1nn(C(C)C)cc1,273.17099,[M+H]+,20.0,test,CC(c1ccncc1)N(C)C(=O)c1ccn(C(C)C)n1 +514446,CC(c1ccncc1)N(C)C(=O)c1nn(C(C)C)cc1,273.17099,[M+H]+,20.0,test,CC(c1ccncc1)N(C)C(=O)c1ccn(C(C)C)n1 +514447,CC(c1ccncc1)N(C)C(=O)c1nn(C(C)C)cc1,273.17099,[M+H]+,30.0,test,CC(c1ccncc1)N(C)C(=O)c1ccn(C(C)C)n1 +514448,CC(c1ccncc1)N(C)C(=O)c1nn(C(C)C)cc1,273.17099,[M+H]+,60.0,test,CC(c1ccncc1)N(C)C(=O)c1ccn(C(C)C)n1 +514449,CC(c1ccncc1)N(C)C(=O)c1nn(C(C)C)cc1,273.17099,[M+H]+,20.0,test,CC(c1ccncc1)N(C)C(=O)c1ccn(C(C)C)n1 +514450,CC(c1ccncc1)N(C)C(=O)c1nn(C(C)C)cc1,273.17099,[M+H]+,45.0,test,CC(c1ccncc1)N(C)C(=O)c1ccn(C(C)C)n1 +514451,CC(c1ccncc1)N(C)C(=O)c1nn(C(C)C)cc1,273.17099,[M+H]+,60.0,test,CC(c1ccncc1)N(C)C(=O)c1ccn(C(C)C)n1 +514452,CC(c1ccncc1)N(C)C(=O)c1nn(C(C)C)cc1,273.17099,[M+H]+,20.0,test,CC(c1ccncc1)N(C)C(=O)c1ccn(C(C)C)n1 +514453,COc1cc2nc(C)c(N3CCN(C)CC3)nc2cc1,273.17099,[M+H]+,20.0,test,COc1ccc2nc(N3CCN(C)CC3)c(C)nc2c1 +514454,COc1cc2nc(C)c(N3CCN(C)CC3)nc2cc1,273.17099,[M+H]+,20.0,test,COc1ccc2nc(N3CCN(C)CC3)c(C)nc2c1 +514455,COc1cc2nc(C)c(N3CCN(C)CC3)nc2cc1,273.17099,[M+H]+,30.0,test,COc1ccc2nc(N3CCN(C)CC3)c(C)nc2c1 +514456,COc1cc2nc(C)c(N3CCN(C)CC3)nc2cc1,273.17099,[M+H]+,60.0,test,COc1ccc2nc(N3CCN(C)CC3)c(C)nc2c1 +514457,COc1cc2nc(C)c(N3CCN(C)CC3)nc2cc1,273.17099,[M+H]+,20.0,test,COc1ccc2nc(N3CCN(C)CC3)c(C)nc2c1 +514458,COc1cc2nc(C)c(N3CCN(C)CC3)nc2cc1,273.17099,[M+H]+,30.0,test,COc1ccc2nc(N3CCN(C)CC3)c(C)nc2c1 +514459,COc1cc2nc(C)c(N3CCN(C)CC3)nc2cc1,273.17099,[M+H]+,60.0,test,COc1ccc2nc(N3CCN(C)CC3)c(C)nc2c1 +514460,COc1cc2nc(C)c(N3CCN(C)CC3)nc2cc1,273.17099,[M+H]+,20.0,test,COc1ccc2nc(N3CCN(C)CC3)c(C)nc2c1 +514461,Cn1cc(NC(=O)NC(C)(C)C)c(-c2ccccc2)n1,273.17099,[M+H]+,20.0,test,Cn1cc(NC(=O)NC(C)(C)C)c(-c2ccccc2)n1 +514462,Cn1cc(NC(=O)NC(C)(C)C)c(-c2ccccc2)n1,273.17099,[M+H]+,20.0,test,Cn1cc(NC(=O)NC(C)(C)C)c(-c2ccccc2)n1 +514463,Cn1cc(NC(=O)NC(C)(C)C)c(-c2ccccc2)n1,273.17099,[M+H]+,60.0,test,Cn1cc(NC(=O)NC(C)(C)C)c(-c2ccccc2)n1 +514464,Cn1cc(NC(=O)NC(C)(C)C)c(-c2ccccc2)n1,273.17099,[M+H]+,30.0,test,Cn1cc(NC(=O)NC(C)(C)C)c(-c2ccccc2)n1 +514465,Cn1cc(NC(=O)NC(C)(C)C)c(-c2ccccc2)n1,273.17099,[M+H]+,20.0,test,Cn1cc(NC(=O)NC(C)(C)C)c(-c2ccccc2)n1 +514466,Cn1cc(NC(=O)NC(C)(C)C)c(-c2ccccc2)n1,273.17099,[M+H]+,60.0,test,Cn1cc(NC(=O)NC(C)(C)C)c(-c2ccccc2)n1 +514467,Cn1cc(NC(=O)NC(C)(C)C)c(-c2ccccc2)n1,273.17099,[M+H]+,30.0,test,Cn1cc(NC(=O)NC(C)(C)C)c(-c2ccccc2)n1 +514468,Cn1cc(NC(=O)NC(C)(C)C)c(-c2ccccc2)n1,273.17099,[M+H]+,20.0,test,Cn1cc(NC(=O)NC(C)(C)C)c(-c2ccccc2)n1 +514469,CC1CN(Cc2nc(Cc3ccccc3)no2)CCN1,273.17099,[M+H]+,20.0,test,CC1CN(Cc2nc(Cc3ccccc3)no2)CCN1 +514470,CC1CN(Cc2nc(Cc3ccccc3)no2)CCN1,273.17099,[M+H]+,20.0,test,CC1CN(Cc2nc(Cc3ccccc3)no2)CCN1 +514471,CC1CN(Cc2nc(Cc3ccccc3)no2)CCN1,273.17099,[M+H]+,15.0,test,CC1CN(Cc2nc(Cc3ccccc3)no2)CCN1 +514472,CC1CN(Cc2nc(Cc3ccccc3)no2)CCN1,273.17099,[M+H]+,60.0,test,CC1CN(Cc2nc(Cc3ccccc3)no2)CCN1 +514473,CC1CN(Cc2nc(Cc3ccccc3)no2)CCN1,273.17099,[M+H]+,30.0,test,CC1CN(Cc2nc(Cc3ccccc3)no2)CCN1 +514474,CC1CN(Cc2nc(Cc3ccccc3)no2)CCN1,273.17099,[M+H]+,20.0,test,CC1CN(Cc2nc(Cc3ccccc3)no2)CCN1 +514475,CC1CN(Cc2nc(Cc3ccccc3)no2)CCN1,273.17099,[M+H]+,15.0,test,CC1CN(Cc2nc(Cc3ccccc3)no2)CCN1 +514476,CC1CN(Cc2nc(Cc3ccccc3)no2)CCN1,273.17099,[M+H]+,60.0,test,CC1CN(Cc2nc(Cc3ccccc3)no2)CCN1 +514477,CC1CN(Cc2nc(Cc3ccccc3)no2)CCN1,273.17099,[M+H]+,20.0,test,CC1CN(Cc2nc(Cc3ccccc3)no2)CCN1 +514478,O=c1[nH]c2c(nccc2)n1C1CCCN(CC2CC2)C1,273.17099,[M+H]+,20.0,test,O=c1[nH]c2cccnc2n1C1CCCN(CC2CC2)C1 +514479,O=c1[nH]c2c(nccc2)n1C1CCCN(CC2CC2)C1,273.17099,[M+H]+,20.0,test,O=c1[nH]c2cccnc2n1C1CCCN(CC2CC2)C1 +514480,O=c1[nH]c2c(nccc2)n1C1CCCN(CC2CC2)C1,273.17099,[M+H]+,30.0,test,O=c1[nH]c2cccnc2n1C1CCCN(CC2CC2)C1 +514481,O=c1[nH]c2c(nccc2)n1C1CCCN(CC2CC2)C1,273.17099,[M+H]+,60.0,test,O=c1[nH]c2cccnc2n1C1CCCN(CC2CC2)C1 +514482,O=c1[nH]c2c(nccc2)n1C1CCCN(CC2CC2)C1,273.17099,[M+H]+,20.0,test,O=c1[nH]c2cccnc2n1C1CCCN(CC2CC2)C1 +514483,O=c1[nH]c2c(nccc2)n1C1CCCN(CC2CC2)C1,273.17099,[M+H]+,45.0,test,O=c1[nH]c2cccnc2n1C1CCCN(CC2CC2)C1 +514484,O=c1[nH]c2c(nccc2)n1C1CCCN(CC2CC2)C1,273.17099,[M+H]+,60.0,test,O=c1[nH]c2cccnc2n1C1CCCN(CC2CC2)C1 +514485,O=c1[nH]c2c(nccc2)n1C1CCCN(CC2CC2)C1,273.17099,[M+H]+,20.0,test,O=c1[nH]c2cccnc2n1C1CCCN(CC2CC2)C1 +514486,O=C(Cn1ncc2c1nccc2)N1CCCCCCC1,273.17099,[M+H]+,20.0,test,O=C(Cn1ncc2cccnc21)N1CCCCCCC1 +514487,O=C(Cn1ncc2c1nccc2)N1CCCCCCC1,273.17099,[M+H]+,20.0,test,O=C(Cn1ncc2cccnc21)N1CCCCCCC1 +514488,O=C(Cn1ncc2c1nccc2)N1CCCCCCC1,273.17099,[M+H]+,60.0,test,O=C(Cn1ncc2cccnc21)N1CCCCCCC1 +514489,O=C(Cn1ncc2c1nccc2)N1CCCCCCC1,273.17099,[M+H]+,20.0,test,O=C(Cn1ncc2cccnc21)N1CCCCCCC1 +514490,O=C(Cn1ncc2c1nccc2)N1CCCCCCC1,273.17099,[M+H]+,45.0,test,O=C(Cn1ncc2cccnc21)N1CCCCCCC1 +514491,Cc1nn(C)c(C)c1C(C)C(=O)NCc1cnccc1,273.17099,[M+H]+,20.0,test,Cc1nn(C)c(C)c1C(C)C(=O)NCc1cccnc1 +514492,Cc1nn(C)c(C)c1C(C)C(=O)NCc1cnccc1,273.17099,[M+H]+,20.0,test,Cc1nn(C)c(C)c1C(C)C(=O)NCc1cccnc1 +514493,Cc1nn(C)c(C)c1C(C)C(=O)NCc1cnccc1,273.17099,[M+H]+,30.0,test,Cc1nn(C)c(C)c1C(C)C(=O)NCc1cccnc1 +514494,Cc1nn(C)c(C)c1C(C)C(=O)NCc1cnccc1,273.17099,[M+H]+,60.0,test,Cc1nn(C)c(C)c1C(C)C(=O)NCc1cccnc1 +514495,Cc1nn(C)c(C)c1C(C)C(=O)NCc1cnccc1,273.17099,[M+H]+,20.0,test,Cc1nn(C)c(C)c1C(C)C(=O)NCc1cccnc1 +514496,Cc1nn(C)c(C)c1C(C)C(=O)NCc1cnccc1,273.17099,[M+H]+,45.0,test,Cc1nn(C)c(C)c1C(C)C(=O)NCc1cccnc1 +514497,Cc1nn(C)c(C)c1C(C)C(=O)NCc1cnccc1,273.17099,[M+H]+,60.0,test,Cc1nn(C)c(C)c1C(C)C(=O)NCc1cccnc1 +514498,Cc1nn(C)c(C)c1C(C)C(=O)NCc1cnccc1,273.17099,[M+H]+,20.0,test,Cc1nn(C)c(C)c1C(C)C(=O)NCc1cccnc1 +514499,c1cc(N2CCN(c3nccs3)CC2)nc(N2CCCC2)n1,317.15429,[M+H]+,20.0,test,c1cc(N2CCN(c3nccs3)CC2)nc(N2CCCC2)n1 +514500,c1cc(N2CCN(c3nccs3)CC2)nc(N2CCCC2)n1,317.15429,[M+H]+,20.0,test,c1cc(N2CCN(c3nccs3)CC2)nc(N2CCCC2)n1 +514501,c1cc(N2CCN(c3nccs3)CC2)nc(N2CCCC2)n1,317.15429,[M+H]+,60.0,test,c1cc(N2CCN(c3nccs3)CC2)nc(N2CCCC2)n1 +514502,c1cc(N2CCN(c3nccs3)CC2)nc(N2CCCC2)n1,317.15429,[M+H]+,20.0,test,c1cc(N2CCN(c3nccs3)CC2)nc(N2CCCC2)n1 +514503,c1cc(N2CCN(c3nccs3)CC2)nc(N2CCCC2)n1,317.15429,[M+H]+,20.0,test,c1cc(N2CCN(c3nccs3)CC2)nc(N2CCCC2)n1 +514504,c1cc(N2CCN(c3nccs3)CC2)nc(N2CCCC2)n1,317.15429,[M+H]+,60.0,test,c1cc(N2CCN(c3nccs3)CC2)nc(N2CCCC2)n1 +514505,CN(C)CC(=O)N1CCN(C(=O)c2ncc(-n3cnnn3)cc2)CC1,379.14032,[M+Cl]-,20.0,test,CN(C)CC(=O)N1CCN(C(=O)c2ccc(-n3cnnn3)cn2)CC1 +514506,CN(C)CC(=O)N1CCN(C(=O)c2ncc(-n3cnnn3)cc2)CC1,379.14032,[M+Cl]-,20.0,test,CN(C)CC(=O)N1CCN(C(=O)c2ccc(-n3cnnn3)cn2)CC1 +514507,CN(C)CC(=O)N1CCN(C(=O)c2ncc(-n3cnnn3)cc2)CC1,379.14032,[M+Cl]-,60.0,test,CN(C)CC(=O)N1CCN(C(=O)c2ccc(-n3cnnn3)cn2)CC1 +514508,CN(C)CC(=O)N1CCN(C(=O)c2ncc(-n3cnnn3)cc2)CC1,379.14032,[M+Cl]-,15.0,test,CN(C)CC(=O)N1CCN(C(=O)c2ccc(-n3cnnn3)cn2)CC1 +514509,CN(C)CC(=O)N1CCN(C(=O)c2ncc(-n3cnnn3)cc2)CC1,379.14032,[M+Cl]-,20.0,test,CN(C)CC(=O)N1CCN(C(=O)c2ccc(-n3cnnn3)cn2)CC1 +514510,CN(C)CC(=O)N1CCN(C(=O)c2ncc(-n3cnnn3)cc2)CC1,389.16912,[M+FA]-,20.0,test,CN(C)CC(=O)N1CCN(C(=O)c2ccc(-n3cnnn3)cn2)CC1 +514511,CN(C)CC(=O)N1CCN(C(=O)c2ncc(-n3cnnn3)cc2)CC1,389.16912,[M+FA]-,20.0,test,CN(C)CC(=O)N1CCN(C(=O)c2ccc(-n3cnnn3)cn2)CC1 +514512,CN(C)CC(=O)N1CCN(C(=O)c2ncc(-n3cnnn3)cc2)CC1,389.16912,[M+FA]-,60.0,test,CN(C)CC(=O)N1CCN(C(=O)c2ccc(-n3cnnn3)cn2)CC1 +514513,CN(C)CC(=O)N1CCN(C(=O)c2ncc(-n3cnnn3)cc2)CC1,389.16912,[M+FA]-,15.0,test,CN(C)CC(=O)N1CCN(C(=O)c2ccc(-n3cnnn3)cn2)CC1 +514514,CN(C)CC(=O)N1CCN(C(=O)c2ncc(-n3cnnn3)cc2)CC1,389.16912,[M+FA]-,20.0,test,CN(C)CC(=O)N1CCN(C(=O)c2ccc(-n3cnnn3)cn2)CC1 +514515,CN(C)CC(=O)N1CCN(C(=O)c2ncc(-n3cnnn3)cc2)CC1,389.16912,[M+FA]-,60.0,test,CN(C)CC(=O)N1CCN(C(=O)c2ccc(-n3cnnn3)cn2)CC1 +514516,CN(C)CC(=O)N1CCN(C(=O)c2ncc(-n3cnnn3)cc2)CC1,389.16912,[M+FA]-,15.0,test,CN(C)CC(=O)N1CCN(C(=O)c2ccc(-n3cnnn3)cn2)CC1 +514517,CN(C)CC(=O)N1CCN(C(=O)c2ncc(-n3cnnn3)cc2)CC1,389.16912,[M+FA]-,20.0,test,CN(C)CC(=O)N1CCN(C(=O)c2ccc(-n3cnnn3)cn2)CC1 +514518,CN(C)CC(=O)N1CCN(C(=O)c2ncc(-n3cnnn3)cc2)CC1,345.1782,[M+H]+,20.0,test,CN(C)CC(=O)N1CCN(C(=O)c2ccc(-n3cnnn3)cn2)CC1 +514519,CN(C)CC(=O)N1CCN(C(=O)c2ncc(-n3cnnn3)cc2)CC1,345.1782,[M+H]+,20.0,test,CN(C)CC(=O)N1CCN(C(=O)c2ccc(-n3cnnn3)cn2)CC1 +514520,CN(C)CC(=O)N1CCN(C(=O)c2ncc(-n3cnnn3)cc2)CC1,345.1782,[M+H]+,60.0,test,CN(C)CC(=O)N1CCN(C(=O)c2ccc(-n3cnnn3)cn2)CC1 +514521,CN(C)CC(=O)N1CCN(C(=O)c2ncc(-n3cnnn3)cc2)CC1,345.1782,[M+H]+,15.0,test,CN(C)CC(=O)N1CCN(C(=O)c2ccc(-n3cnnn3)cn2)CC1 +514522,CN(C)CC(=O)N1CCN(C(=O)c2ncc(-n3cnnn3)cc2)CC1,345.1782,[M+H]+,20.0,test,CN(C)CC(=O)N1CCN(C(=O)c2ccc(-n3cnnn3)cn2)CC1 +514523,O=C(O)CCc1c(O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1,343.10346,[M-H]-,20.0,test,O=C(O)CCc1cccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O +514524,O=C(O)CCc1c(O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1,343.10346,[M-H]-,20.0,test,O=C(O)CCc1cccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O +514525,O=C(O)CCc1c(O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1,343.10346,[M-H]-,60.0,test,O=C(O)CCc1cccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O +514526,O=C(O)CCc1c(O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1,343.10346,[M-H]-,30.0,test,O=C(O)CCc1cccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O +514527,O=C(O)CCc1c(O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1,343.10346,[M-H]-,20.0,test,O=C(O)CCc1cccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O +514528,O=C(O)CCc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)ccc1,343.10346,[M-H]-,20.0,test,O=C(O)CCc1cccc(O)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +514529,O=C(O)CCc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)ccc1,343.10346,[M-H]-,20.0,test,O=C(O)CCc1cccc(O)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +514530,O=C(O)CCc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)ccc1,343.10346,[M-H]-,60.0,test,O=C(O)CCc1cccc(O)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +514531,O=C(O)CCc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)ccc1,343.10346,[M-H]-,30.0,test,O=C(O)CCc1cccc(O)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +514532,O=C(O)CCc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)ccc1,343.10346,[M-H]-,20.0,test,O=C(O)CCc1cccc(O)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +514533,O=C(O)CCc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)ccc1,343.10346,[M-H]-,60.0,test,O=C(O)CCc1cccc(O)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +514534,O=C(O)CCc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)ccc1,343.10346,[M-H]-,30.0,test,O=C(O)CCc1cccc(O)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +514535,O=C(O)CCc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)ccc1,343.10346,[M-H]-,20.0,test,O=C(O)CCc1cccc(O)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +514536,O=C(O)CCc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)ccc1,379.08013,[M+Cl]-,20.0,test,O=C(O)CCc1cccc(O)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +514537,O=C(O)CCc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)ccc1,379.08013,[M+Cl]-,20.0,test,O=C(O)CCc1cccc(O)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +514538,O=C(O)CCc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)ccc1,379.08013,[M+Cl]-,60.0,test,O=C(O)CCc1cccc(O)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +514539,O=C(O)CCc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)ccc1,379.08013,[M+Cl]-,15.0,test,O=C(O)CCc1cccc(O)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +514540,O=C(O)CCc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)ccc1,379.08013,[M+Cl]-,20.0,test,O=C(O)CCc1cccc(O)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +514541,COC(=O)c1cc(OC)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,389.10893,[M+FA]-,20.0,test,COC(=O)c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(OC)c1 +514542,COC(=O)c1cc(OC)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,389.10893,[M+FA]-,20.0,test,COC(=O)c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(OC)c1 +514543,COC(=O)c1cc(OC)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,389.10893,[M+FA]-,60.0,test,COC(=O)c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(OC)c1 +514544,COC(=O)c1cc(OC)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,389.10893,[M+FA]-,15.0,test,COC(=O)c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(OC)c1 +514545,COC(=O)c1cc(OC)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,389.10893,[M+FA]-,20.0,test,COC(=O)c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(OC)c1 +514546,O=C(O)CCc1c(O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1,362.14455,[M+NH4]+,20.0,test,O=C(O)CCc1cccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O +514547,O=C(O)CCc1c(O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1,362.14455,[M+NH4]+,20.0,test,O=C(O)CCc1cccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O +514548,O=C(O)CCc1c(O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1,362.14455,[M+NH4]+,60.0,test,O=C(O)CCc1cccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O +514549,O=C(O)CCc1c(O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1,362.14455,[M+NH4]+,15.0,test,O=C(O)CCc1cccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O +514550,O=C(O)CCc1c(O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1,362.14455,[M+NH4]+,20.0,test,O=C(O)CCc1cccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O +514551,CC(C)c1cc(S(=O)(=O)NC2CCCCNC2=O)c(Cl)cc1,345.10342,[M+H]+,30.0,test,CC(C)c1ccc(Cl)c(S(=O)(=O)NC2CCCCNC2=O)c1 +514552,CC(C)c1cc(S(=O)(=O)NC2CCCCNC2=O)c(Cl)cc1,345.10342,[M+H]+,30.0,test,CC(C)c1ccc(Cl)c(S(=O)(=O)NC2CCCCNC2=O)c1 +514553,CC(C)c1cc(S(=O)(=O)NC2CCCCNC2=O)c(Cl)cc1,345.10342,[M+H]+,20.0,test,CC(C)c1ccc(Cl)c(S(=O)(=O)NC2CCCCNC2=O)c1 +514554,CC(C)c1cc(S(=O)(=O)NC2CCCCNC2=O)c(Cl)cc1,345.10342,[M+H]+,60.0,test,CC(C)c1ccc(Cl)c(S(=O)(=O)NC2CCCCNC2=O)c1 +514555,CC(C)c1cc(S(=O)(=O)NC2CCCCNC2=O)c(Cl)cc1,345.10342,[M+H]+,30.0,test,CC(C)c1ccc(Cl)c(S(=O)(=O)NC2CCCCNC2=O)c1 +514556,CN(C)C(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1,345.10342,[M+H]+,20.0,test,CN(C)C(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1 +514557,CN(C)C(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1,345.10342,[M+H]+,20.0,test,CN(C)C(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1 +514558,CN(C)C(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1,345.10342,[M+H]+,60.0,test,CN(C)C(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1 +514559,CN(C)C(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1,345.10342,[M+H]+,15.0,test,CN(C)C(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1 +514560,CN(C)C(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1,345.10342,[M+H]+,20.0,test,CN(C)C(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1 +514561,CC1CCN(C(=O)CCNS(=O)(=O)c2ccc(Cl)cc2)CC1,343.08886,[M-H]-,20.0,test,CC1CCN(C(=O)CCNS(=O)(=O)c2ccc(Cl)cc2)CC1 +514562,CC1CCN(C(=O)CCNS(=O)(=O)c2ccc(Cl)cc2)CC1,343.08886,[M-H]-,20.0,test,CC1CCN(C(=O)CCNS(=O)(=O)c2ccc(Cl)cc2)CC1 +514563,CC1CCN(C(=O)CCNS(=O)(=O)c2ccc(Cl)cc2)CC1,343.08886,[M-H]-,45.0,test,CC1CCN(C(=O)CCNS(=O)(=O)c2ccc(Cl)cc2)CC1 +514564,CC1CCN(C(=O)CCNS(=O)(=O)c2ccc(Cl)cc2)CC1,343.08886,[M-H]-,60.0,test,CC1CCN(C(=O)CCNS(=O)(=O)c2ccc(Cl)cc2)CC1 +514565,CC1CCN(C(=O)CCNS(=O)(=O)c2ccc(Cl)cc2)CC1,343.08886,[M-H]-,20.0,test,CC1CCN(C(=O)CCNS(=O)(=O)c2ccc(Cl)cc2)CC1 +514566,CC1CCN(C(=O)CCNS(=O)(=O)c2ccc(Cl)cc2)CC1,379.06554,[M+Cl]-,20.0,test,CC1CCN(C(=O)CCNS(=O)(=O)c2ccc(Cl)cc2)CC1 +514567,CC1CCN(C(=O)CCNS(=O)(=O)c2ccc(Cl)cc2)CC1,379.06554,[M+Cl]-,20.0,test,CC1CCN(C(=O)CCNS(=O)(=O)c2ccc(Cl)cc2)CC1 +514568,CC1CCN(C(=O)CCNS(=O)(=O)c2ccc(Cl)cc2)CC1,379.06554,[M+Cl]-,60.0,test,CC1CCN(C(=O)CCNS(=O)(=O)c2ccc(Cl)cc2)CC1 +514569,CC1CCN(C(=O)CCNS(=O)(=O)c2ccc(Cl)cc2)CC1,379.06554,[M+Cl]-,20.0,test,CC1CCN(C(=O)CCNS(=O)(=O)c2ccc(Cl)cc2)CC1 +514570,CN(C)C(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1,345.10342,[M+H]+,15.0,test,CN(C)C(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1 +514571,CN(C)C(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1,345.10342,[M+H]+,15.0,test,CN(C)C(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1 +514572,CN(C)C(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1,345.10342,[M+H]+,20.0,test,CN(C)C(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1 +514573,CN(C)C(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1,345.10342,[M+H]+,60.0,test,CN(C)C(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1 +514574,CN(C)C(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1,345.10342,[M+H]+,15.0,test,CN(C)C(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1 +514575,O=S(=O)(NCC1(N2CCOCC2)CCC1)c1ccccc1Cl,345.10342,[M+H]+,20.0,test,O=S(=O)(NCC1(N2CCOCC2)CCC1)c1ccccc1Cl +514576,O=S(=O)(NCC1(N2CCOCC2)CCC1)c1ccccc1Cl,345.10342,[M+H]+,20.0,test,O=S(=O)(NCC1(N2CCOCC2)CCC1)c1ccccc1Cl +514577,O=S(=O)(NCC1(N2CCOCC2)CCC1)c1ccccc1Cl,345.10342,[M+H]+,45.0,test,O=S(=O)(NCC1(N2CCOCC2)CCC1)c1ccccc1Cl +514578,O=S(=O)(NCC1(N2CCOCC2)CCC1)c1ccccc1Cl,345.10342,[M+H]+,60.0,test,O=S(=O)(NCC1(N2CCOCC2)CCC1)c1ccccc1Cl +514579,O=S(=O)(NCC1(N2CCOCC2)CCC1)c1ccccc1Cl,345.10342,[M+H]+,20.0,test,O=S(=O)(NCC1(N2CCOCC2)CCC1)c1ccccc1Cl +514580,O=S(=O)(NCC1(N2CCOCC2)CCC1)c1ccccc1Cl,345.10342,[M+H]+,45.0,test,O=S(=O)(NCC1(N2CCOCC2)CCC1)c1ccccc1Cl +514581,O=S(=O)(NCC1(N2CCOCC2)CCC1)c1ccccc1Cl,345.10342,[M+H]+,60.0,test,O=S(=O)(NCC1(N2CCOCC2)CCC1)c1ccccc1Cl +514582,O=S(=O)(NCC1(N2CCOCC2)CCC1)c1ccccc1Cl,345.10342,[M+H]+,20.0,test,O=S(=O)(NCC1(N2CCOCC2)CCC1)c1ccccc1Cl +514583,CC1CCN(C(=O)CCNS(=O)(=O)c2ccc(Cl)cc2)CC1,345.10342,[M+H]+,20.0,test,CC1CCN(C(=O)CCNS(=O)(=O)c2ccc(Cl)cc2)CC1 +514584,CC1CCN(C(=O)CCNS(=O)(=O)c2ccc(Cl)cc2)CC1,345.10342,[M+H]+,20.0,test,CC1CCN(C(=O)CCNS(=O)(=O)c2ccc(Cl)cc2)CC1 +514585,CC1CCN(C(=O)CCNS(=O)(=O)c2ccc(Cl)cc2)CC1,345.10342,[M+H]+,60.0,test,CC1CCN(C(=O)CCNS(=O)(=O)c2ccc(Cl)cc2)CC1 +514586,CC1CCN(C(=O)CCNS(=O)(=O)c2ccc(Cl)cc2)CC1,345.10342,[M+H]+,30.0,test,CC1CCN(C(=O)CCNS(=O)(=O)c2ccc(Cl)cc2)CC1 +514587,CC1CCN(C(=O)CCNS(=O)(=O)c2ccc(Cl)cc2)CC1,345.10342,[M+H]+,20.0,test,CC1CCN(C(=O)CCNS(=O)(=O)c2ccc(Cl)cc2)CC1 +514588,O=S(=O)(c1cccc(Cl)c1)N1CCCN(C2CCOC2)CC1,345.10342,[M+H]+,20.0,test,O=S(=O)(c1cccc(Cl)c1)N1CCCN(C2CCOC2)CC1 +514589,O=S(=O)(c1cccc(Cl)c1)N1CCCN(C2CCOC2)CC1,345.10342,[M+H]+,20.0,test,O=S(=O)(c1cccc(Cl)c1)N1CCCN(C2CCOC2)CC1 +514590,O=S(=O)(c1cccc(Cl)c1)N1CCCN(C2CCOC2)CC1,345.10342,[M+H]+,45.0,test,O=S(=O)(c1cccc(Cl)c1)N1CCCN(C2CCOC2)CC1 +514591,O=S(=O)(c1cccc(Cl)c1)N1CCCN(C2CCOC2)CC1,345.10342,[M+H]+,60.0,test,O=S(=O)(c1cccc(Cl)c1)N1CCCN(C2CCOC2)CC1 +514592,O=S(=O)(c1cccc(Cl)c1)N1CCCN(C2CCOC2)CC1,345.10342,[M+H]+,20.0,test,O=S(=O)(c1cccc(Cl)c1)N1CCCN(C2CCOC2)CC1 +514593,O=S(=O)(c1cccc(Cl)c1)N1CCCN(C2CCOC2)CC1,345.10342,[M+H]+,45.0,test,O=S(=O)(c1cccc(Cl)c1)N1CCCN(C2CCOC2)CC1 +514594,O=S(=O)(c1cccc(Cl)c1)N1CCCN(C2CCOC2)CC1,345.10342,[M+H]+,20.0,test,O=S(=O)(c1cccc(Cl)c1)N1CCCN(C2CCOC2)CC1 +514595,O=S(=O)(c1cccc(Cl)c1)N1CCCN(C2CCOC2)CC1,345.10342,[M+H]+,60.0,test,O=S(=O)(c1cccc(Cl)c1)N1CCCN(C2CCOC2)CC1 +514596,CC1CCN(C(=O)CN(c2ccccc2Cl)S(C)(=O)=O)CC1,345.10342,[M+H]+,20.0,test,CC1CCN(C(=O)CN(c2ccccc2Cl)S(C)(=O)=O)CC1 +514597,CC1CCN(C(=O)CN(c2ccccc2Cl)S(C)(=O)=O)CC1,345.10342,[M+H]+,20.0,test,CC1CCN(C(=O)CN(c2ccccc2Cl)S(C)(=O)=O)CC1 +514598,CC1CCN(C(=O)CN(c2ccccc2Cl)S(C)(=O)=O)CC1,345.10342,[M+H]+,60.0,test,CC1CCN(C(=O)CN(c2ccccc2Cl)S(C)(=O)=O)CC1 +514599,CC1CCN(C(=O)CN(c2ccccc2Cl)S(C)(=O)=O)CC1,345.10342,[M+H]+,30.0,test,CC1CCN(C(=O)CN(c2ccccc2Cl)S(C)(=O)=O)CC1 +514600,CC1CCN(C(=O)CN(c2ccccc2Cl)S(C)(=O)=O)CC1,345.10342,[M+H]+,20.0,test,CC1CCN(C(=O)CN(c2ccccc2Cl)S(C)(=O)=O)CC1 +514601,CC1CCN(C(=O)CN(c2ccccc2Cl)S(C)(=O)=O)CC1,345.10342,[M+H]+,60.0,test,CC1CCN(C(=O)CN(c2ccccc2Cl)S(C)(=O)=O)CC1 +514602,CC1CCN(C(=O)CN(c2ccccc2Cl)S(C)(=O)=O)CC1,345.10342,[M+H]+,30.0,test,CC1CCN(C(=O)CN(c2ccccc2Cl)S(C)(=O)=O)CC1 +514603,CC1CCN(C(=O)CN(c2ccccc2Cl)S(C)(=O)=O)CC1,345.10342,[M+H]+,20.0,test,CC1CCN(C(=O)CN(c2ccccc2Cl)S(C)(=O)=O)CC1 +514604,COc1c(C)cnc(CN2CCC(C(F)(F)F)CC2)c1C,303.16787,[M+H]+,20.0,test,COc1c(C)cnc(CN2CCC(C(F)(F)F)CC2)c1C +514605,COc1c(C)cnc(CN2CCC(C(F)(F)F)CC2)c1C,303.16787,[M+H]+,20.0,test,COc1c(C)cnc(CN2CCC(C(F)(F)F)CC2)c1C +514606,COc1c(C)cnc(CN2CCC(C(F)(F)F)CC2)c1C,303.16787,[M+H]+,45.0,test,COc1c(C)cnc(CN2CCC(C(F)(F)F)CC2)c1C +514607,COc1c(C)cnc(CN2CCC(C(F)(F)F)CC2)c1C,303.16787,[M+H]+,60.0,test,COc1c(C)cnc(CN2CCC(C(F)(F)F)CC2)c1C +514608,COc1c(C)cnc(CN2CCC(C(F)(F)F)CC2)c1C,303.16787,[M+H]+,20.0,test,COc1c(C)cnc(CN2CCC(C(F)(F)F)CC2)c1C +514609,COc1c(C)cnc(CN2CCC(C(F)(F)F)CC2)c1C,303.16787,[M+H]+,60.0,test,COc1c(C)cnc(CN2CCC(C(F)(F)F)CC2)c1C +514610,COc1c(C)cnc(CN2CCC(C(F)(F)F)CC2)c1C,303.16787,[M+H]+,45.0,test,COc1c(C)cnc(CN2CCC(C(F)(F)F)CC2)c1C +514611,COc1c(C)cnc(CN2CCC(C(F)(F)F)CC2)c1C,303.16787,[M+H]+,20.0,test,COc1c(C)cnc(CN2CCC(C(F)(F)F)CC2)c1C +514612,FC(F)(F)c1ccccc1CNCCCN1CCOCC1,303.16787,[M+H]+,20.0,test,FC(F)(F)c1ccccc1CNCCCN1CCOCC1 +514613,FC(F)(F)c1ccccc1CNCCCN1CCOCC1,303.16787,[M+H]+,20.0,test,FC(F)(F)c1ccccc1CNCCCN1CCOCC1 +514614,FC(F)(F)c1ccccc1CNCCCN1CCOCC1,303.16787,[M+H]+,60.0,test,FC(F)(F)c1ccccc1CNCCCN1CCOCC1 +514615,FC(F)(F)c1ccccc1CNCCCN1CCOCC1,303.16787,[M+H]+,30.0,test,FC(F)(F)c1ccccc1CNCCCN1CCOCC1 +514616,FC(F)(F)c1ccccc1CNCCCN1CCOCC1,303.16787,[M+H]+,20.0,test,FC(F)(F)c1ccccc1CNCCCN1CCOCC1 +514617,FC(F)(F)c1ccccc1CNCCCN1CCOCC1,303.16787,[M+H]+,30.0,test,FC(F)(F)c1ccccc1CNCCCN1CCOCC1 +514618,FC(F)(F)c1ccccc1CNCCCN1CCOCC1,303.16787,[M+H]+,60.0,test,FC(F)(F)c1ccccc1CNCCCN1CCOCC1 +514619,FC(F)(F)c1ccccc1CNCCCN1CCOCC1,303.16787,[M+H]+,20.0,test,FC(F)(F)c1ccccc1CNCCCN1CCOCC1 +514620,Cc1nnc(N2CCN(c3ncnc(C(C)(C)C)c3F)CC2)s1,337.16052,[M+H]+,20.0,test,Cc1nnc(N2CCN(c3ncnc(C(C)(C)C)c3F)CC2)s1 +514621,Cc1nnc(N2CCN(c3ncnc(C(C)(C)C)c3F)CC2)s1,337.16052,[M+H]+,20.0,test,Cc1nnc(N2CCN(c3ncnc(C(C)(C)C)c3F)CC2)s1 +514622,Cc1nnc(N2CCN(c3ncnc(C(C)(C)C)c3F)CC2)s1,337.16052,[M+H]+,60.0,test,Cc1nnc(N2CCN(c3ncnc(C(C)(C)C)c3F)CC2)s1 +514623,Cc1nnc(N2CCN(c3ncnc(C(C)(C)C)c3F)CC2)s1,337.16052,[M+H]+,20.0,test,Cc1nnc(N2CCN(c3ncnc(C(C)(C)C)c3F)CC2)s1 +514624,Cc1nnc(N2CCN(c3ncnc(C(C)(C)C)c3F)CC2)s1,337.16052,[M+H]+,45.0,test,Cc1nnc(N2CCN(c3ncnc(C(C)(C)C)c3F)CC2)s1 +514625,Cc1nnc(N2CCN(c3ncnc(C(C)(C)C)c3F)CC2)s1,337.16052,[M+H]+,60.0,test,Cc1nnc(N2CCN(c3ncnc(C(C)(C)C)c3F)CC2)s1 +514626,Cc1nnc(N2CCN(c3ncnc(C(C)(C)C)c3F)CC2)s1,337.16052,[M+H]+,20.0,test,Cc1nnc(N2CCN(c3ncnc(C(C)(C)C)c3F)CC2)s1 +514627,Cc1nnc(N2CCN(c3ncnc(C(C)(C)C)c3F)CC2)s1,337.16052,[M+H]+,45.0,test,Cc1nnc(N2CCN(c3ncnc(C(C)(C)C)c3F)CC2)s1 +514628,Cc1nnc(N2CCN(c3ncnc(C(C)(C)C)c3F)CC2)s1,337.16052,[M+H]+,20.0,test,Cc1nnc(N2CCN(c3ncnc(C(C)(C)C)c3F)CC2)s1 +514629,Cc1nnc(N2CCN(c3ncnc(C(C)(C)C)c3F)CC2)s1,337.16052,[M+H]+,20.0,test,Cc1nnc(N2CCN(c3ncnc(C(C)(C)C)c3F)CC2)s1 +514630,Cc1nnc(N2CCN(c3ncnc(C(C)(C)C)c3F)CC2)s1,337.16052,[M+H]+,45.0,test,Cc1nnc(N2CCN(c3ncnc(C(C)(C)C)c3F)CC2)s1 +514631,Cc1nnc(N2CCN(c3ncnc(C(C)(C)C)c3F)CC2)s1,337.16052,[M+H]+,60.0,test,Cc1nnc(N2CCN(c3ncnc(C(C)(C)C)c3F)CC2)s1 +514632,Cc1nnc(N2CCN(c3ncnc(C(C)(C)C)c3F)CC2)s1,337.16052,[M+H]+,20.0,test,Cc1nnc(N2CCN(c3ncnc(C(C)(C)C)c3F)CC2)s1 +514633,Cc1nnc(N2CCN(c3ncnc(C(C)(C)C)c3F)CC2)s1,337.16052,[M+H]+,20.0,test,Cc1nnc(N2CCN(c3ncnc(C(C)(C)C)c3F)CC2)s1 +514634,Cc1nnc(N2CCN(c3ncnc(C(C)(C)C)c3F)CC2)s1,337.16052,[M+H]+,60.0,test,Cc1nnc(N2CCN(c3ncnc(C(C)(C)C)c3F)CC2)s1 +514635,Cc1nnc(N2CCN(c3ncnc(C(C)(C)C)c3F)CC2)s1,337.16052,[M+H]+,45.0,test,Cc1nnc(N2CCN(c3ncnc(C(C)(C)C)c3F)CC2)s1 +514636,OC[C@H]1O[C@@H](n2cnc3c(N[C@H]4CCC[C@@H]4O)ncnc32)[C@H](O)[C@@H]1O,396.15247,[M+FA]-,20.0,test,OC[C@H]1O[C@@H](n2cnc3c(N[C@H]4CCC[C@@H]4O)ncnc32)[C@H](O)[C@@H]1O +514637,OC[C@H]1O[C@@H](n2cnc3c(N[C@H]4CCC[C@@H]4O)ncnc32)[C@H](O)[C@@H]1O,396.15247,[M+FA]-,20.0,test,OC[C@H]1O[C@@H](n2cnc3c(N[C@H]4CCC[C@@H]4O)ncnc32)[C@H](O)[C@@H]1O +514638,OC[C@H]1O[C@@H](n2cnc3c(N[C@H]4CCC[C@@H]4O)ncnc32)[C@H](O)[C@@H]1O,396.15247,[M+FA]-,60.0,test,OC[C@H]1O[C@@H](n2cnc3c(N[C@H]4CCC[C@@H]4O)ncnc32)[C@H](O)[C@@H]1O +514639,OC[C@H]1O[C@@H](n2cnc3c(N[C@H]4CCC[C@@H]4O)ncnc32)[C@H](O)[C@@H]1O,396.15247,[M+FA]-,15.0,test,OC[C@H]1O[C@@H](n2cnc3c(N[C@H]4CCC[C@@H]4O)ncnc32)[C@H](O)[C@@H]1O +514640,OC[C@H]1O[C@@H](n2cnc3c(N[C@H]4CCC[C@@H]4O)ncnc32)[C@H](O)[C@@H]1O,396.15247,[M+FA]-,20.0,test,OC[C@H]1O[C@@H](n2cnc3c(N[C@H]4CCC[C@@H]4O)ncnc32)[C@H](O)[C@@H]1O +514641,C/C(=C\CNc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2ncn1)CO,386.12367,[M+Cl]-,20.0,test,C/C(=C\CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)CO +514642,C/C(=C\CNc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2ncn1)CO,386.12367,[M+Cl]-,20.0,test,C/C(=C\CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)CO +514643,C/C(=C\CNc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2ncn1)CO,386.12367,[M+Cl]-,15.0,test,C/C(=C\CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)CO +514644,C/C(=C\CNc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2ncn1)CO,386.12367,[M+Cl]-,20.0,test,C/C(=C\CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)CO +514645,C/C(=C\CNc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2ncn1)CO,396.15247,[M+FA]-,20.0,test,C/C(=C\CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)CO +514646,C/C(=C\CNc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2ncn1)CO,396.15247,[M+FA]-,20.0,test,C/C(=C\CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)CO +514647,C/C(=C\CNc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2ncn1)CO,396.15247,[M+FA]-,60.0,test,C/C(=C\CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)CO +514648,C/C(=C\CNc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2ncn1)CO,396.15247,[M+FA]-,15.0,test,C/C(=C\CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)CO +514649,C/C(=C\CNc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2ncn1)CO,396.15247,[M+FA]-,20.0,test,C/C(=C\CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)CO +514650,C/C(=C\CNc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2ncn1)CO,352.16154,[M+H]+,20.0,test,C/C(=C\CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)CO +514651,C/C(=C\CNc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2ncn1)CO,352.16154,[M+H]+,20.0,test,C/C(=C\CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)CO +514652,C/C(=C\CNc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2ncn1)CO,352.16154,[M+H]+,60.0,test,C/C(=C\CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)CO +514653,C/C(=C\CNc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2ncn1)CO,352.16154,[M+H]+,30.0,test,C/C(=C\CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)CO +514654,C/C(=C\CNc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2ncn1)CO,352.16154,[M+H]+,20.0,test,C/C(=C\CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)CO +514655,C/C(=C\CNc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2ncn1)CO,352.16154,[M+H]+,60.0,test,C/C(=C\CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)CO +514656,C/C(=C\CNc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2ncn1)CO,352.16154,[M+H]+,30.0,test,C/C(=C\CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)CO +514657,C/C(=C\CNc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2ncn1)CO,352.16154,[M+H]+,20.0,test,C/C(=C\CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)CO +514658,OC[C@H]1O[C@@H](n2cnc3c(N[C@H]4CCC[C@@H]4O)ncnc32)[C@H](O)[C@@H]1O,352.16154,[M+H]+,20.0,test,OC[C@H]1O[C@@H](n2cnc3c(N[C@H]4CCC[C@@H]4O)ncnc32)[C@H](O)[C@@H]1O +514659,OC[C@H]1O[C@@H](n2cnc3c(N[C@H]4CCC[C@@H]4O)ncnc32)[C@H](O)[C@@H]1O,352.16154,[M+H]+,20.0,test,OC[C@H]1O[C@@H](n2cnc3c(N[C@H]4CCC[C@@H]4O)ncnc32)[C@H](O)[C@@H]1O +514660,OC[C@H]1O[C@@H](n2cnc3c(N[C@H]4CCC[C@@H]4O)ncnc32)[C@H](O)[C@@H]1O,352.16154,[M+H]+,60.0,test,OC[C@H]1O[C@@H](n2cnc3c(N[C@H]4CCC[C@@H]4O)ncnc32)[C@H](O)[C@@H]1O +514661,OC[C@H]1O[C@@H](n2cnc3c(N[C@H]4CCC[C@@H]4O)ncnc32)[C@H](O)[C@@H]1O,352.16154,[M+H]+,30.0,test,OC[C@H]1O[C@@H](n2cnc3c(N[C@H]4CCC[C@@H]4O)ncnc32)[C@H](O)[C@@H]1O +514662,OC[C@H]1O[C@@H](n2cnc3c(N[C@H]4CCC[C@@H]4O)ncnc32)[C@H](O)[C@@H]1O,352.16154,[M+H]+,20.0,test,OC[C@H]1O[C@@H](n2cnc3c(N[C@H]4CCC[C@@H]4O)ncnc32)[C@H](O)[C@@H]1O +514663,COC(=O)C(C)n1c(CN2CCOCC2)nc2c1c(=O)[nH]c(=O)n2C,352.16154,[M+H]+,20.0,test,COC(=O)C(C)n1c(CN2CCOCC2)nc2c1c(=O)[nH]c(=O)n2C +514664,COC(=O)C(C)n1c(CN2CCOCC2)nc2c1c(=O)[nH]c(=O)n2C,352.16154,[M+H]+,20.0,test,COC(=O)C(C)n1c(CN2CCOCC2)nc2c1c(=O)[nH]c(=O)n2C +514665,COC(=O)C(C)n1c(CN2CCOCC2)nc2c1c(=O)[nH]c(=O)n2C,352.16154,[M+H]+,60.0,test,COC(=O)C(C)n1c(CN2CCOCC2)nc2c1c(=O)[nH]c(=O)n2C +514666,COC(=O)C(C)n1c(CN2CCOCC2)nc2c1c(=O)[nH]c(=O)n2C,352.16154,[M+H]+,30.0,test,COC(=O)C(C)n1c(CN2CCOCC2)nc2c1c(=O)[nH]c(=O)n2C +514667,COC(=O)C(C)n1c(CN2CCOCC2)nc2c1c(=O)[nH]c(=O)n2C,352.16154,[M+H]+,20.0,test,COC(=O)C(C)n1c(CN2CCOCC2)nc2c1c(=O)[nH]c(=O)n2C +514668,COC(=O)C(C)n1c(CN2CCOCC2)nc2c1c(=O)[nH]c(=O)n2C,352.16154,[M+H]+,60.0,test,COC(=O)C(C)n1c(CN2CCOCC2)nc2c1c(=O)[nH]c(=O)n2C +514669,COC(=O)C(C)n1c(CN2CCOCC2)nc2c1c(=O)[nH]c(=O)n2C,352.16154,[M+H]+,30.0,test,COC(=O)C(C)n1c(CN2CCOCC2)nc2c1c(=O)[nH]c(=O)n2C +514670,COC(=O)C(C)n1c(CN2CCOCC2)nc2c1c(=O)[nH]c(=O)n2C,352.16154,[M+H]+,20.0,test,COC(=O)C(C)n1c(CN2CCOCC2)nc2c1c(=O)[nH]c(=O)n2C +514671,COc1c2CNC(=O)c2cc(OCC(O)C(C)(C)O)c1C,278.13869,[M+H-H2O]+,20.0,test,COc1c(C)c(OCC(O)C(C)(C)O)cc2c1CNC2=O +514672,COc1c2CNC(=O)c2cc(OCC(O)C(C)(C)O)c1C,278.13869,[M+H-H2O]+,20.0,test,COc1c(C)c(OCC(O)C(C)(C)O)cc2c1CNC2=O +514673,COc1c2CNC(=O)c2cc(OCC(O)C(C)(C)O)c1C,278.13869,[M+H-H2O]+,60.0,test,COc1c(C)c(OCC(O)C(C)(C)O)cc2c1CNC2=O +514674,COc1c2CNC(=O)c2cc(OCC(O)C(C)(C)O)c1C,278.13869,[M+H-H2O]+,30.0,test,COc1c(C)c(OCC(O)C(C)(C)O)cc2c1CNC2=O +514675,COc1c2CNC(=O)c2cc(OCC(O)C(C)(C)O)c1C,278.13869,[M+H-H2O]+,20.0,test,COc1c(C)c(OCC(O)C(C)(C)O)cc2c1CNC2=O +514676,COc1c2CNC(=O)c2cc(OCC(O)C(C)(C)O)c1C,296.14925,[M+H]+,20.0,test,COc1c(C)c(OCC(O)C(C)(C)O)cc2c1CNC2=O +514677,COc1c2CNC(=O)c2cc(OCC(O)C(C)(C)O)c1C,296.14925,[M+H]+,20.0,test,COc1c(C)c(OCC(O)C(C)(C)O)cc2c1CNC2=O +514678,COc1c2CNC(=O)c2cc(OCC(O)C(C)(C)O)c1C,296.14925,[M+H]+,60.0,test,COc1c(C)c(OCC(O)C(C)(C)O)cc2c1CNC2=O +514679,COc1c2CNC(=O)c2cc(OCC(O)C(C)(C)O)c1C,296.14925,[M+H]+,15.0,test,COc1c(C)c(OCC(O)C(C)(C)O)cc2c1CNC2=O +514680,COc1c2CNC(=O)c2cc(OCC(O)C(C)(C)O)c1C,296.14925,[M+H]+,20.0,test,COc1c(C)c(OCC(O)C(C)(C)O)cc2c1CNC2=O +514681,COc1cccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)c1,294.1347,[M-H]-,20.0,test,COc1cccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)c1 +514682,COc1cccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)c1,294.1347,[M-H]-,20.0,test,COc1cccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)c1 +514683,COc1cccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)c1,294.1347,[M-H]-,60.0,test,COc1cccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)c1 +514684,COc1cccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)c1,294.1347,[M-H]-,15.0,test,COc1cccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)c1 +514685,COc1cccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)c1,294.1347,[M-H]-,20.0,test,COc1cccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)c1 +514686,COc1cc(S(=O)(=O)N(C)C2CCCCC2)c(OC)cc1Cl,348.10308,[M+H]+,20.0,test,COc1cc(S(=O)(=O)N(C)C2CCCCC2)c(OC)cc1Cl +514687,COc1cc(S(=O)(=O)N(C)C2CCCCC2)c(OC)cc1Cl,348.10308,[M+H]+,20.0,test,COc1cc(S(=O)(=O)N(C)C2CCCCC2)c(OC)cc1Cl +514688,COc1cc(S(=O)(=O)N(C)C2CCCCC2)c(OC)cc1Cl,348.10308,[M+H]+,60.0,test,COc1cc(S(=O)(=O)N(C)C2CCCCC2)c(OC)cc1Cl +514689,COc1cc(S(=O)(=O)N(C)C2CCCCC2)c(OC)cc1Cl,348.10308,[M+H]+,15.0,test,COc1cc(S(=O)(=O)N(C)C2CCCCC2)c(OC)cc1Cl +514690,COc1cc(S(=O)(=O)N(C)C2CCCCC2)c(OC)cc1Cl,348.10308,[M+H]+,20.0,test,COc1cc(S(=O)(=O)N(C)C2CCCCC2)c(OC)cc1Cl +514691,COc1cccc(CCNS(=O)(=O)N2CCC(C(=O)O)CC2)c1,341.11767,[M-H]-,20.0,test,COc1cccc(CCNS(=O)(=O)N2CCC(C(=O)O)CC2)c1 +514692,COc1cccc(CCNS(=O)(=O)N2CCC(C(=O)O)CC2)c1,341.11767,[M-H]-,20.0,test,COc1cccc(CCNS(=O)(=O)N2CCC(C(=O)O)CC2)c1 +514693,COc1cccc(CCNS(=O)(=O)N2CCC(C(=O)O)CC2)c1,341.11767,[M-H]-,60.0,test,COc1cccc(CCNS(=O)(=O)N2CCC(C(=O)O)CC2)c1 +514694,COc1cccc(CCNS(=O)(=O)N2CCC(C(=O)O)CC2)c1,341.11767,[M-H]-,20.0,test,COc1cccc(CCNS(=O)(=O)N2CCC(C(=O)O)CC2)c1 +514695,COc1cccc(CCNS(=O)(=O)N2CCC(C(=O)O)CC2)c1,341.11767,[M-H]-,45.0,test,COc1cccc(CCNS(=O)(=O)N2CCC(C(=O)O)CC2)c1 +514696,COc1cccc(CCNS(=O)(=O)N2CCC(C(=O)O)CC2)c1,341.11767,[M-H]-,60.0,test,COc1cccc(CCNS(=O)(=O)N2CCC(C(=O)O)CC2)c1 +514697,COc1cccc(CCNS(=O)(=O)N2CCC(C(=O)O)CC2)c1,341.11767,[M-H]-,20.0,test,COc1cccc(CCNS(=O)(=O)N2CCC(C(=O)O)CC2)c1 +514698,COc1cccc(CCNS(=O)(=O)N2CCC(C(=O)O)CC2)c1,341.11767,[M-H]-,45.0,test,COc1cccc(CCNS(=O)(=O)N2CCC(C(=O)O)CC2)c1 +514699,COc1cc(S(=O)(=O)NCC2CC(N(C)C)C2)c(C(=O)O)cc1,341.11767,[M-H]-,20.0,test,COc1ccc(C(=O)O)c(S(=O)(=O)NCC2CC(N(C)C)C2)c1 +514700,COc1cc(S(=O)(=O)NCC2CC(N(C)C)C2)c(C(=O)O)cc1,341.11767,[M-H]-,20.0,test,COc1ccc(C(=O)O)c(S(=O)(=O)NCC2CC(N(C)C)C2)c1 +514701,COc1cc(S(=O)(=O)NCC2CC(N(C)C)C2)c(C(=O)O)cc1,341.11767,[M-H]-,60.0,test,COc1ccc(C(=O)O)c(S(=O)(=O)NCC2CC(N(C)C)C2)c1 +514702,COc1cc(S(=O)(=O)NCC2CC(N(C)C)C2)c(C(=O)O)cc1,341.11767,[M-H]-,30.0,test,COc1ccc(C(=O)O)c(S(=O)(=O)NCC2CC(N(C)C)C2)c1 +514703,COc1cc(S(=O)(=O)NCC2CC(N(C)C)C2)c(C(=O)O)cc1,341.11767,[M-H]-,20.0,test,COc1ccc(C(=O)O)c(S(=O)(=O)NCC2CC(N(C)C)C2)c1 +514704,COc1cc(S(=O)(=O)NCC2CC(N(C)C)C2)c(C(=O)O)cc1,341.11767,[M-H]-,60.0,test,COc1ccc(C(=O)O)c(S(=O)(=O)NCC2CC(N(C)C)C2)c1 +514705,COc1cc(S(=O)(=O)NCC2CC(N(C)C)C2)c(C(=O)O)cc1,341.11767,[M-H]-,30.0,test,COc1ccc(C(=O)O)c(S(=O)(=O)NCC2CC(N(C)C)C2)c1 +514706,COc1cc(S(=O)(=O)NCC2CC(N(C)C)C2)c(C(=O)O)cc1,341.11767,[M-H]-,20.0,test,COc1ccc(C(=O)O)c(S(=O)(=O)NCC2CC(N(C)C)C2)c1 +514707,COC(=O)c1c(OC)cc(S(=O)(=O)NC2CCCNC2C)cc1,341.11767,[M-H]-,20.0,test,COC(=O)c1ccc(S(=O)(=O)NC2CCCNC2C)cc1OC +514708,COC(=O)c1c(OC)cc(S(=O)(=O)NC2CCCNC2C)cc1,341.11767,[M-H]-,20.0,test,COC(=O)c1ccc(S(=O)(=O)NC2CCCNC2C)cc1OC +514709,COC(=O)c1c(OC)cc(S(=O)(=O)NC2CCCNC2C)cc1,341.11767,[M-H]-,60.0,test,COC(=O)c1ccc(S(=O)(=O)NC2CCCNC2C)cc1OC +514710,COC(=O)c1c(OC)cc(S(=O)(=O)NC2CCCNC2C)cc1,341.11767,[M-H]-,20.0,test,COC(=O)c1ccc(S(=O)(=O)NC2CCCNC2C)cc1OC +514711,COC(=O)c1c(OC)cc(S(=O)(=O)NC2CCCNC2C)cc1,341.11767,[M-H]-,45.0,test,COC(=O)c1ccc(S(=O)(=O)NC2CCCNC2C)cc1OC +514712,COc1ccccc1S(=O)(=O)N1C[C@H](O)[C@@H](N2CCOCC2)C1,387.12315,[M+FA]-,20.0,test,COc1ccccc1S(=O)(=O)N1C[C@H](O)[C@@H](N2CCOCC2)C1 +514713,COc1ccccc1S(=O)(=O)N1C[C@H](O)[C@@H](N2CCOCC2)C1,387.12315,[M+FA]-,20.0,test,COc1ccccc1S(=O)(=O)N1C[C@H](O)[C@@H](N2CCOCC2)C1 +514714,COc1ccccc1S(=O)(=O)N1C[C@H](O)[C@@H](N2CCOCC2)C1,387.12315,[M+FA]-,60.0,test,COc1ccccc1S(=O)(=O)N1C[C@H](O)[C@@H](N2CCOCC2)C1 +514715,COc1ccccc1S(=O)(=O)N1C[C@H](O)[C@@H](N2CCOCC2)C1,387.12315,[M+FA]-,15.0,test,COc1ccccc1S(=O)(=O)N1C[C@H](O)[C@@H](N2CCOCC2)C1 +514716,COc1ccccc1S(=O)(=O)N1C[C@H](O)[C@@H](N2CCOCC2)C1,387.12315,[M+FA]-,20.0,test,COc1ccccc1S(=O)(=O)N1C[C@H](O)[C@@H](N2CCOCC2)C1 +514717,CN(CCOc1ccccc1)S(=O)(=O)N1CCC(C(=O)O)CC1,341.11767,[M-H]-,20.0,test,CN(CCOc1ccccc1)S(=O)(=O)N1CCC(C(=O)O)CC1 +514718,CN(CCOc1ccccc1)S(=O)(=O)N1CCC(C(=O)O)CC1,341.11767,[M-H]-,20.0,test,CN(CCOc1ccccc1)S(=O)(=O)N1CCC(C(=O)O)CC1 +514719,CN(CCOc1ccccc1)S(=O)(=O)N1CCC(C(=O)O)CC1,341.11767,[M-H]-,60.0,test,CN(CCOc1ccccc1)S(=O)(=O)N1CCC(C(=O)O)CC1 +514720,CN(CCOc1ccccc1)S(=O)(=O)N1CCC(C(=O)O)CC1,341.11767,[M-H]-,30.0,test,CN(CCOc1ccccc1)S(=O)(=O)N1CCC(C(=O)O)CC1 +514721,CN(CCOc1ccccc1)S(=O)(=O)N1CCC(C(=O)O)CC1,341.11767,[M-H]-,20.0,test,CN(CCOc1ccccc1)S(=O)(=O)N1CCC(C(=O)O)CC1 +514722,CN(CCOc1ccccc1)S(=O)(=O)N1CCC(C(=O)O)CC1,341.11767,[M-H]-,60.0,test,CN(CCOc1ccccc1)S(=O)(=O)N1CCC(C(=O)O)CC1 +514723,CN(CCOc1ccccc1)S(=O)(=O)N1CCC(C(=O)O)CC1,341.11767,[M-H]-,30.0,test,CN(CCOc1ccccc1)S(=O)(=O)N1CCC(C(=O)O)CC1 +514724,CN(CCOc1ccccc1)S(=O)(=O)N1CCC(C(=O)O)CC1,341.11767,[M-H]-,20.0,test,CN(CCOc1ccccc1)S(=O)(=O)N1CCC(C(=O)O)CC1 +514725,COc1c(C)cc(S(=O)(=O)N2CCCN(CC(=O)O)CC2)cc1,341.11767,[M-H]-,20.0,test,COc1ccc(S(=O)(=O)N2CCCN(CC(=O)O)CC2)cc1C +514726,COc1c(C)cc(S(=O)(=O)N2CCCN(CC(=O)O)CC2)cc1,341.11767,[M-H]-,20.0,test,COc1ccc(S(=O)(=O)N2CCCN(CC(=O)O)CC2)cc1C +514727,COc1c(C)cc(S(=O)(=O)N2CCCN(CC(=O)O)CC2)cc1,341.11767,[M-H]-,60.0,test,COc1ccc(S(=O)(=O)N2CCCN(CC(=O)O)CC2)cc1C +514728,COc1c(C)cc(S(=O)(=O)N2CCCN(CC(=O)O)CC2)cc1,341.11767,[M-H]-,30.0,test,COc1ccc(S(=O)(=O)N2CCCN(CC(=O)O)CC2)cc1C +514729,COc1c(C)cc(S(=O)(=O)N2CCCN(CC(=O)O)CC2)cc1,341.11767,[M-H]-,20.0,test,COc1ccc(S(=O)(=O)N2CCCN(CC(=O)O)CC2)cc1C +514730,COc1c(C)cc(S(=O)(=O)N2CCCN(CC(=O)O)CC2)cc1,341.11767,[M-H]-,60.0,test,COc1ccc(S(=O)(=O)N2CCCN(CC(=O)O)CC2)cc1C +514731,COc1c(C)cc(S(=O)(=O)N2CCCN(CC(=O)O)CC2)cc1,341.11767,[M-H]-,30.0,test,COc1ccc(S(=O)(=O)N2CCCN(CC(=O)O)CC2)cc1C +514732,COc1c(C)cc(S(=O)(=O)N2CCCN(CC(=O)O)CC2)cc1,341.11767,[M-H]-,20.0,test,COc1ccc(S(=O)(=O)N2CCCN(CC(=O)O)CC2)cc1C +514733,Cc1c(S(=O)(=O)NCCN2CCCOCC2)ccc(C(=O)O)c1,341.11767,[M-H]-,20.0,test,Cc1cc(C(=O)O)ccc1S(=O)(=O)NCCN1CCCOCC1 +514734,Cc1c(S(=O)(=O)NCCN2CCCOCC2)ccc(C(=O)O)c1,341.11767,[M-H]-,20.0,test,Cc1cc(C(=O)O)ccc1S(=O)(=O)NCCN1CCCOCC1 +514735,Cc1c(S(=O)(=O)NCCN2CCCOCC2)ccc(C(=O)O)c1,341.11767,[M-H]-,60.0,test,Cc1cc(C(=O)O)ccc1S(=O)(=O)NCCN1CCCOCC1 +514736,Cc1c(S(=O)(=O)NCCN2CCCOCC2)ccc(C(=O)O)c1,341.11767,[M-H]-,30.0,test,Cc1cc(C(=O)O)ccc1S(=O)(=O)NCCN1CCCOCC1 +514737,Cc1c(S(=O)(=O)NCCN2CCCOCC2)ccc(C(=O)O)c1,341.11767,[M-H]-,20.0,test,Cc1cc(C(=O)O)ccc1S(=O)(=O)NCCN1CCCOCC1 +514738,Cc1c(S(=O)(=O)NCCN2CCCOCC2)ccc(C(=O)O)c1,341.11767,[M-H]-,60.0,test,Cc1cc(C(=O)O)ccc1S(=O)(=O)NCCN1CCCOCC1 +514739,Cc1c(S(=O)(=O)NCCN2CCCOCC2)ccc(C(=O)O)c1,341.11767,[M-H]-,30.0,test,Cc1cc(C(=O)O)ccc1S(=O)(=O)NCCN1CCCOCC1 +514740,Cc1c(S(=O)(=O)NCCN2CCCOCC2)ccc(C(=O)O)c1,341.11767,[M-H]-,20.0,test,Cc1cc(C(=O)O)ccc1S(=O)(=O)NCCN1CCCOCC1 +514741,CC(=O)Nc1c(C)ccc(S(=O)(=O)NC(CC(C)C)C(=O)O)c1,341.11767,[M-H]-,20.0,test,CC(=O)Nc1cc(S(=O)(=O)NC(CC(C)C)C(=O)O)ccc1C +514742,CC(=O)Nc1c(C)ccc(S(=O)(=O)NC(CC(C)C)C(=O)O)c1,341.11767,[M-H]-,20.0,test,CC(=O)Nc1cc(S(=O)(=O)NC(CC(C)C)C(=O)O)ccc1C +514743,CC(=O)Nc1c(C)ccc(S(=O)(=O)NC(CC(C)C)C(=O)O)c1,341.11767,[M-H]-,60.0,test,CC(=O)Nc1cc(S(=O)(=O)NC(CC(C)C)C(=O)O)ccc1C +514744,CC(=O)Nc1c(C)ccc(S(=O)(=O)NC(CC(C)C)C(=O)O)c1,341.11767,[M-H]-,30.0,test,CC(=O)Nc1cc(S(=O)(=O)NC(CC(C)C)C(=O)O)ccc1C +514745,CC(=O)Nc1c(C)ccc(S(=O)(=O)NC(CC(C)C)C(=O)O)c1,341.11767,[M-H]-,20.0,test,CC(=O)Nc1cc(S(=O)(=O)NC(CC(C)C)C(=O)O)ccc1C +514746,CC(=O)Nc1c(C)ccc(S(=O)(=O)NC(CC(C)C)C(=O)O)c1,341.11767,[M-H]-,60.0,test,CC(=O)Nc1cc(S(=O)(=O)NC(CC(C)C)C(=O)O)ccc1C +514747,CC(=O)Nc1c(C)ccc(S(=O)(=O)NC(CC(C)C)C(=O)O)c1,341.11767,[M-H]-,30.0,test,CC(=O)Nc1cc(S(=O)(=O)NC(CC(C)C)C(=O)O)ccc1C +514748,CC(=O)Nc1c(C)ccc(S(=O)(=O)NC(CC(C)C)C(=O)O)c1,341.11767,[M-H]-,20.0,test,CC(=O)Nc1cc(S(=O)(=O)NC(CC(C)C)C(=O)O)ccc1C +514749,COc1c(S(=O)(=O)N2CCN(CCC(=O)O)CC2)cc(C)cc1,341.11767,[M-H]-,20.0,test,COc1ccc(C)cc1S(=O)(=O)N1CCN(CCC(=O)O)CC1 +514750,COc1c(S(=O)(=O)N2CCN(CCC(=O)O)CC2)cc(C)cc1,341.11767,[M-H]-,20.0,test,COc1ccc(C)cc1S(=O)(=O)N1CCN(CCC(=O)O)CC1 +514751,COc1c(S(=O)(=O)N2CCN(CCC(=O)O)CC2)cc(C)cc1,341.11767,[M-H]-,60.0,test,COc1ccc(C)cc1S(=O)(=O)N1CCN(CCC(=O)O)CC1 +514752,COc1c(S(=O)(=O)N2CCN(CCC(=O)O)CC2)cc(C)cc1,341.11767,[M-H]-,30.0,test,COc1ccc(C)cc1S(=O)(=O)N1CCN(CCC(=O)O)CC1 +514753,COc1c(S(=O)(=O)N2CCN(CCC(=O)O)CC2)cc(C)cc1,341.11767,[M-H]-,20.0,test,COc1ccc(C)cc1S(=O)(=O)N1CCN(CCC(=O)O)CC1 +514754,COc1c(S(=O)(=O)N2CCN(CCC(=O)O)CC2)cc(C)cc1,341.11767,[M-H]-,60.0,test,COc1ccc(C)cc1S(=O)(=O)N1CCN(CCC(=O)O)CC1 +514755,COc1c(S(=O)(=O)N2CCN(CCC(=O)O)CC2)cc(C)cc1,341.11767,[M-H]-,30.0,test,COc1ccc(C)cc1S(=O)(=O)N1CCN(CCC(=O)O)CC1 +514756,COc1c(S(=O)(=O)N2CCN(CCC(=O)O)CC2)cc(C)cc1,341.11767,[M-H]-,20.0,test,COc1ccc(C)cc1S(=O)(=O)N1CCN(CCC(=O)O)CC1 +514757,COc1c(S(=O)(=O)N2CCN(CCC(=O)O)CC2)cc(C)cc1,387.12315,[M+FA]-,20.0,test,COc1ccc(C)cc1S(=O)(=O)N1CCN(CCC(=O)O)CC1 +514758,COc1c(S(=O)(=O)N2CCN(CCC(=O)O)CC2)cc(C)cc1,387.12315,[M+FA]-,20.0,test,COc1ccc(C)cc1S(=O)(=O)N1CCN(CCC(=O)O)CC1 +514759,COc1c(S(=O)(=O)N2CCN(CCC(=O)O)CC2)cc(C)cc1,387.12315,[M+FA]-,60.0,test,COc1ccc(C)cc1S(=O)(=O)N1CCN(CCC(=O)O)CC1 +514760,COc1c(S(=O)(=O)N2CCN(CCC(=O)O)CC2)cc(C)cc1,387.12315,[M+FA]-,15.0,test,COc1ccc(C)cc1S(=O)(=O)N1CCN(CCC(=O)O)CC1 +514761,COc1c(S(=O)(=O)N2CCN(CCC(=O)O)CC2)cc(C)cc1,387.12315,[M+FA]-,20.0,test,COc1ccc(C)cc1S(=O)(=O)N1CCN(CCC(=O)O)CC1 +514762,COC(=O)c1c(OC)cc(S(=O)(=O)NC2CCCNC2C)cc1,343.13222,[M+H]+,20.0,test,COC(=O)c1ccc(S(=O)(=O)NC2CCCNC2C)cc1OC +514763,COC(=O)c1c(OC)cc(S(=O)(=O)NC2CCCNC2C)cc1,343.13222,[M+H]+,20.0,test,COC(=O)c1ccc(S(=O)(=O)NC2CCCNC2C)cc1OC +514764,COC(=O)c1c(OC)cc(S(=O)(=O)NC2CCCNC2C)cc1,343.13222,[M+H]+,60.0,test,COC(=O)c1ccc(S(=O)(=O)NC2CCCNC2C)cc1OC +514765,COC(=O)c1c(OC)cc(S(=O)(=O)NC2CCCNC2C)cc1,343.13222,[M+H]+,30.0,test,COC(=O)c1ccc(S(=O)(=O)NC2CCCNC2C)cc1OC +514766,COC(=O)c1c(OC)cc(S(=O)(=O)NC2CCCNC2C)cc1,343.13222,[M+H]+,20.0,test,COC(=O)c1ccc(S(=O)(=O)NC2CCCNC2C)cc1OC +514767,COC(=O)c1c(OC)cc(S(=O)(=O)NC2CCCNC2C)cc1,343.13222,[M+H]+,60.0,test,COC(=O)c1ccc(S(=O)(=O)NC2CCCNC2C)cc1OC +514768,COC(=O)c1c(OC)cc(S(=O)(=O)NC2CCCNC2C)cc1,343.13222,[M+H]+,30.0,test,COC(=O)c1ccc(S(=O)(=O)NC2CCCNC2C)cc1OC +514769,COC(=O)c1c(OC)cc(S(=O)(=O)NC2CCCNC2C)cc1,343.13222,[M+H]+,20.0,test,COC(=O)c1ccc(S(=O)(=O)NC2CCCNC2C)cc1OC +514770,CC(=O)Nc1c(C)ccc(S(=O)(=O)NC(CC(C)C)C(=O)O)c1,343.13222,[M+H]+,20.0,test,CC(=O)Nc1cc(S(=O)(=O)NC(CC(C)C)C(=O)O)ccc1C +514771,CC(=O)Nc1c(C)ccc(S(=O)(=O)NC(CC(C)C)C(=O)O)c1,343.13222,[M+H]+,20.0,test,CC(=O)Nc1cc(S(=O)(=O)NC(CC(C)C)C(=O)O)ccc1C +514772,CC(=O)Nc1c(C)ccc(S(=O)(=O)NC(CC(C)C)C(=O)O)c1,343.13222,[M+H]+,60.0,test,CC(=O)Nc1cc(S(=O)(=O)NC(CC(C)C)C(=O)O)ccc1C +514773,CC(=O)Nc1c(C)ccc(S(=O)(=O)NC(CC(C)C)C(=O)O)c1,343.13222,[M+H]+,15.0,test,CC(=O)Nc1cc(S(=O)(=O)NC(CC(C)C)C(=O)O)ccc1C +514774,CC(=O)Nc1c(C)ccc(S(=O)(=O)NC(CC(C)C)C(=O)O)c1,343.13222,[M+H]+,20.0,test,CC(=O)Nc1cc(S(=O)(=O)NC(CC(C)C)C(=O)O)ccc1C +514775,COc1c(S(=O)(=O)N2CCN(CCC(=O)O)CC2)cc(C)cc1,343.13222,[M+H]+,20.0,test,COc1ccc(C)cc1S(=O)(=O)N1CCN(CCC(=O)O)CC1 +514776,COc1c(S(=O)(=O)N2CCN(CCC(=O)O)CC2)cc(C)cc1,343.13222,[M+H]+,20.0,test,COc1ccc(C)cc1S(=O)(=O)N1CCN(CCC(=O)O)CC1 +514777,COc1c(S(=O)(=O)N2CCN(CCC(=O)O)CC2)cc(C)cc1,343.13222,[M+H]+,60.0,test,COc1ccc(C)cc1S(=O)(=O)N1CCN(CCC(=O)O)CC1 +514778,COc1c(S(=O)(=O)N2CCN(CCC(=O)O)CC2)cc(C)cc1,343.13222,[M+H]+,30.0,test,COc1ccc(C)cc1S(=O)(=O)N1CCN(CCC(=O)O)CC1 +514779,COc1c(S(=O)(=O)N2CCN(CCC(=O)O)CC2)cc(C)cc1,343.13222,[M+H]+,20.0,test,COc1ccc(C)cc1S(=O)(=O)N1CCN(CCC(=O)O)CC1 +514780,COc1c(S(=O)(=O)N2CCN(CCC(=O)O)CC2)cc(C)cc1,343.13222,[M+H]+,60.0,test,COc1ccc(C)cc1S(=O)(=O)N1CCN(CCC(=O)O)CC1 +514781,COc1c(S(=O)(=O)N2CCN(CCC(=O)O)CC2)cc(C)cc1,343.13222,[M+H]+,30.0,test,COc1ccc(C)cc1S(=O)(=O)N1CCN(CCC(=O)O)CC1 +514782,COc1c(S(=O)(=O)N2CCN(CCC(=O)O)CC2)cc(C)cc1,343.13222,[M+H]+,20.0,test,COc1ccc(C)cc1S(=O)(=O)N1CCN(CCC(=O)O)CC1 +514783,Cc1c(S(=O)(=O)NCCN2CCCOCC2)ccc(C(=O)O)c1,343.13222,[M+H]+,20.0,test,Cc1cc(C(=O)O)ccc1S(=O)(=O)NCCN1CCCOCC1 +514784,Cc1c(S(=O)(=O)NCCN2CCCOCC2)ccc(C(=O)O)c1,343.13222,[M+H]+,20.0,test,Cc1cc(C(=O)O)ccc1S(=O)(=O)NCCN1CCCOCC1 +514785,Cc1c(S(=O)(=O)NCCN2CCCOCC2)ccc(C(=O)O)c1,343.13222,[M+H]+,60.0,test,Cc1cc(C(=O)O)ccc1S(=O)(=O)NCCN1CCCOCC1 +514786,Cc1c(S(=O)(=O)NCCN2CCCOCC2)ccc(C(=O)O)c1,343.13222,[M+H]+,20.0,test,Cc1cc(C(=O)O)ccc1S(=O)(=O)NCCN1CCCOCC1 +514787,Cc1c(S(=O)(=O)NCCN2CCCOCC2)ccc(C(=O)O)c1,343.13222,[M+H]+,45.0,test,Cc1cc(C(=O)O)ccc1S(=O)(=O)NCCN1CCCOCC1 +514788,COc1cc(S(=O)(=O)NCC2CC(N(C)C)C2)c(C(=O)O)cc1,343.13222,[M+H]+,20.0,test,COc1ccc(C(=O)O)c(S(=O)(=O)NCC2CC(N(C)C)C2)c1 +514789,COc1cc(S(=O)(=O)NCC2CC(N(C)C)C2)c(C(=O)O)cc1,343.13222,[M+H]+,20.0,test,COc1ccc(C(=O)O)c(S(=O)(=O)NCC2CC(N(C)C)C2)c1 +514790,COc1cc(S(=O)(=O)NCC2CC(N(C)C)C2)c(C(=O)O)cc1,343.13222,[M+H]+,60.0,test,COc1ccc(C(=O)O)c(S(=O)(=O)NCC2CC(N(C)C)C2)c1 +514791,COc1cc(S(=O)(=O)NCC2CC(N(C)C)C2)c(C(=O)O)cc1,343.13222,[M+H]+,20.0,test,COc1ccc(C(=O)O)c(S(=O)(=O)NCC2CC(N(C)C)C2)c1 +514792,COc1cc(S(=O)(=O)NCC2CC(N(C)C)C2)c(C(=O)O)cc1,343.13222,[M+H]+,45.0,test,COc1ccc(C(=O)O)c(S(=O)(=O)NCC2CC(N(C)C)C2)c1 +514793,COc1cc(S(=O)(=O)NCC2CC(N(C)C)C2)c(C(=O)O)cc1,343.13222,[M+H]+,60.0,test,COc1ccc(C(=O)O)c(S(=O)(=O)NCC2CC(N(C)C)C2)c1 +514794,COc1cc(S(=O)(=O)NCC2CC(N(C)C)C2)c(C(=O)O)cc1,343.13222,[M+H]+,20.0,test,COc1ccc(C(=O)O)c(S(=O)(=O)NCC2CC(N(C)C)C2)c1 +514795,COc1cc(S(=O)(=O)NCC2CC(N(C)C)C2)c(C(=O)O)cc1,343.13222,[M+H]+,45.0,test,COc1ccc(C(=O)O)c(S(=O)(=O)NCC2CC(N(C)C)C2)c1 +514796,COc1ccccc1S(=O)(=O)N1C[C@H](O)[C@@H](N2CCOCC2)C1,343.13222,[M+H]+,20.0,test,COc1ccccc1S(=O)(=O)N1C[C@H](O)[C@@H](N2CCOCC2)C1 +514797,COc1ccccc1S(=O)(=O)N1C[C@H](O)[C@@H](N2CCOCC2)C1,343.13222,[M+H]+,20.0,test,COc1ccccc1S(=O)(=O)N1C[C@H](O)[C@@H](N2CCOCC2)C1 +514798,COc1ccccc1S(=O)(=O)N1C[C@H](O)[C@@H](N2CCOCC2)C1,343.13222,[M+H]+,30.0,test,COc1ccccc1S(=O)(=O)N1C[C@H](O)[C@@H](N2CCOCC2)C1 +514799,COc1ccccc1S(=O)(=O)N1C[C@H](O)[C@@H](N2CCOCC2)C1,343.13222,[M+H]+,60.0,test,COc1ccccc1S(=O)(=O)N1C[C@H](O)[C@@H](N2CCOCC2)C1 +514800,COc1ccccc1S(=O)(=O)N1C[C@H](O)[C@@H](N2CCOCC2)C1,343.13222,[M+H]+,20.0,test,COc1ccccc1S(=O)(=O)N1C[C@H](O)[C@@H](N2CCOCC2)C1 +514801,COc1ccccc1S(=O)(=O)N1C[C@H](O)[C@@H](N2CCOCC2)C1,343.13222,[M+H]+,45.0,test,COc1ccccc1S(=O)(=O)N1C[C@H](O)[C@@H](N2CCOCC2)C1 +514802,COc1ccccc1S(=O)(=O)N1C[C@H](O)[C@@H](N2CCOCC2)C1,343.13222,[M+H]+,60.0,test,COc1ccccc1S(=O)(=O)N1C[C@H](O)[C@@H](N2CCOCC2)C1 +514803,COc1ccccc1S(=O)(=O)N1C[C@H](O)[C@@H](N2CCOCC2)C1,343.13222,[M+H]+,20.0,test,COc1ccccc1S(=O)(=O)N1C[C@H](O)[C@@H](N2CCOCC2)C1 +514804,COc1cccc(CCNS(=O)(=O)N2CCC(C(=O)O)CC2)c1,343.13222,[M+H]+,20.0,test,COc1cccc(CCNS(=O)(=O)N2CCC(C(=O)O)CC2)c1 +514805,COc1cccc(CCNS(=O)(=O)N2CCC(C(=O)O)CC2)c1,343.13222,[M+H]+,20.0,test,COc1cccc(CCNS(=O)(=O)N2CCC(C(=O)O)CC2)c1 +514806,COc1cccc(CCNS(=O)(=O)N2CCC(C(=O)O)CC2)c1,343.13222,[M+H]+,60.0,test,COc1cccc(CCNS(=O)(=O)N2CCC(C(=O)O)CC2)c1 +514807,COc1cccc(CCNS(=O)(=O)N2CCC(C(=O)O)CC2)c1,343.13222,[M+H]+,30.0,test,COc1cccc(CCNS(=O)(=O)N2CCC(C(=O)O)CC2)c1 +514808,COc1cccc(CCNS(=O)(=O)N2CCC(C(=O)O)CC2)c1,343.13222,[M+H]+,20.0,test,COc1cccc(CCNS(=O)(=O)N2CCC(C(=O)O)CC2)c1 +514809,COc1c(C)cc(S(=O)(=O)N2CCCN(CC(=O)O)CC2)cc1,343.13222,[M+H]+,20.0,test,COc1ccc(S(=O)(=O)N2CCCN(CC(=O)O)CC2)cc1C +514810,COc1c(C)cc(S(=O)(=O)N2CCCN(CC(=O)O)CC2)cc1,343.13222,[M+H]+,20.0,test,COc1ccc(S(=O)(=O)N2CCCN(CC(=O)O)CC2)cc1C +514811,COc1c(C)cc(S(=O)(=O)N2CCCN(CC(=O)O)CC2)cc1,343.13222,[M+H]+,30.0,test,COc1ccc(S(=O)(=O)N2CCCN(CC(=O)O)CC2)cc1C +514812,COc1c(C)cc(S(=O)(=O)N2CCCN(CC(=O)O)CC2)cc1,343.13222,[M+H]+,60.0,test,COc1ccc(S(=O)(=O)N2CCCN(CC(=O)O)CC2)cc1C +514813,COc1c(C)cc(S(=O)(=O)N2CCCN(CC(=O)O)CC2)cc1,343.13222,[M+H]+,20.0,test,COc1ccc(S(=O)(=O)N2CCCN(CC(=O)O)CC2)cc1C +514814,COc1c(C)cc(S(=O)(=O)N2CCCN(CC(=O)O)CC2)cc1,343.13222,[M+H]+,45.0,test,COc1ccc(S(=O)(=O)N2CCCN(CC(=O)O)CC2)cc1C +514815,COc1c(C)cc(S(=O)(=O)N2CCCN(CC(=O)O)CC2)cc1,343.13222,[M+H]+,60.0,test,COc1ccc(S(=O)(=O)N2CCCN(CC(=O)O)CC2)cc1C +514816,COc1c(C)cc(S(=O)(=O)N2CCCN(CC(=O)O)CC2)cc1,343.13222,[M+H]+,20.0,test,COc1ccc(S(=O)(=O)N2CCCN(CC(=O)O)CC2)cc1C +514817,O=C(Cc1ccsc1)N1CCCN(C2CCSC2)CC1,311.12463,[M+H]+,20.0,test,O=C(Cc1ccsc1)N1CCCN(C2CCSC2)CC1 +514818,O=C(Cc1ccsc1)N1CCCN(C2CCSC2)CC1,311.12463,[M+H]+,20.0,test,O=C(Cc1ccsc1)N1CCCN(C2CCSC2)CC1 +514819,O=C(Cc1ccsc1)N1CCCN(C2CCSC2)CC1,311.12463,[M+H]+,60.0,test,O=C(Cc1ccsc1)N1CCCN(C2CCSC2)CC1 +514820,O=C(Cc1ccsc1)N1CCCN(C2CCSC2)CC1,311.12463,[M+H]+,30.0,test,O=C(Cc1ccsc1)N1CCCN(C2CCSC2)CC1 +514821,O=C(Cc1ccsc1)N1CCCN(C2CCSC2)CC1,311.12463,[M+H]+,20.0,test,O=C(Cc1ccsc1)N1CCCN(C2CCSC2)CC1 +514822,O=C(Cc1ccsc1)N1CCCN(C2CCSC2)CC1,311.12463,[M+H]+,30.0,test,O=C(Cc1ccsc1)N1CCCN(C2CCSC2)CC1 +514823,O=C(Cc1ccsc1)N1CCCN(C2CCSC2)CC1,311.12463,[M+H]+,60.0,test,O=C(Cc1ccsc1)N1CCCN(C2CCSC2)CC1 +514824,O=C(Cc1ccsc1)N1CCCN(C2CCSC2)CC1,311.12463,[M+H]+,20.0,test,O=C(Cc1ccsc1)N1CCCN(C2CCSC2)CC1 +514825,O=C(c1cccs1)N1CCCN(C2CCSCC2)CC1,311.12463,[M+H]+,20.0,test,O=C(c1cccs1)N1CCCN(C2CCSCC2)CC1 +514826,O=C(c1cccs1)N1CCCN(C2CCSCC2)CC1,311.12463,[M+H]+,20.0,test,O=C(c1cccs1)N1CCCN(C2CCSCC2)CC1 +514827,O=C(c1cccs1)N1CCCN(C2CCSCC2)CC1,311.12463,[M+H]+,45.0,test,O=C(c1cccs1)N1CCCN(C2CCSCC2)CC1 +514828,O=C(c1cccs1)N1CCCN(C2CCSCC2)CC1,311.12463,[M+H]+,60.0,test,O=C(c1cccs1)N1CCCN(C2CCSCC2)CC1 +514829,O=C(c1cccs1)N1CCCN(C2CCSCC2)CC1,311.12463,[M+H]+,20.0,test,O=C(c1cccs1)N1CCCN(C2CCSCC2)CC1 +514830,O=C(c1cccs1)N1CCCN(C2CCSCC2)CC1,311.12463,[M+H]+,60.0,test,O=C(c1cccs1)N1CCCN(C2CCSCC2)CC1 +514831,O=C(c1cccs1)N1CCCN(C2CCSCC2)CC1,311.12463,[M+H]+,45.0,test,O=C(c1cccs1)N1CCCN(C2CCSCC2)CC1 +514832,O=C(c1cccs1)N1CCCN(C2CCSCC2)CC1,311.12463,[M+H]+,20.0,test,O=C(c1cccs1)N1CCCN(C2CCSCC2)CC1 +514833,CCNC(=O)CNc1c2c(CC(C)C)csc2nc(C)n1,305.14416,[M-H]-,20.0,test,CCNC(=O)CNc1nc(C)nc2scc(CC(C)C)c12 +514834,CCNC(=O)CNc1c2c(CC(C)C)csc2nc(C)n1,305.14416,[M-H]-,20.0,test,CCNC(=O)CNc1nc(C)nc2scc(CC(C)C)c12 +514835,CCNC(=O)CNc1c2c(CC(C)C)csc2nc(C)n1,305.14416,[M-H]-,60.0,test,CCNC(=O)CNc1nc(C)nc2scc(CC(C)C)c12 +514836,CCNC(=O)CNc1c2c(CC(C)C)csc2nc(C)n1,305.14416,[M-H]-,20.0,test,CCNC(=O)CNc1nc(C)nc2scc(CC(C)C)c12 +514837,CCNC(=O)CNc1c2c(CC(C)C)csc2nc(C)n1,305.14416,[M-H]-,45.0,test,CCNC(=O)CNc1nc(C)nc2scc(CC(C)C)c12 +514838,CCNC(=O)CNc1c2c(CC(C)C)csc2nc(C)n1,305.14416,[M-H]-,60.0,test,CCNC(=O)CNc1nc(C)nc2scc(CC(C)C)c12 +514839,CCNC(=O)CNc1c2c(CC(C)C)csc2nc(C)n1,305.14416,[M-H]-,20.0,test,CCNC(=O)CNc1nc(C)nc2scc(CC(C)C)c12 +514840,CCNC(=O)CNc1c2c(CC(C)C)csc2nc(C)n1,305.14416,[M-H]-,45.0,test,CCNC(=O)CNc1nc(C)nc2scc(CC(C)C)c12 +514841,CCNC(=O)CNc1c2c(CC(C)C)csc2nc(C)n1,307.15871,[M+H]+,20.0,test,CCNC(=O)CNc1nc(C)nc2scc(CC(C)C)c12 +514842,CCNC(=O)CNc1c2c(CC(C)C)csc2nc(C)n1,307.15871,[M+H]+,20.0,test,CCNC(=O)CNc1nc(C)nc2scc(CC(C)C)c12 +514843,CCNC(=O)CNc1c2c(CC(C)C)csc2nc(C)n1,307.15871,[M+H]+,30.0,test,CCNC(=O)CNc1nc(C)nc2scc(CC(C)C)c12 +514844,CCNC(=O)CNc1c2c(CC(C)C)csc2nc(C)n1,307.15871,[M+H]+,60.0,test,CCNC(=O)CNc1nc(C)nc2scc(CC(C)C)c12 +514845,CCNC(=O)CNc1c2c(CC(C)C)csc2nc(C)n1,307.15871,[M+H]+,20.0,test,CCNC(=O)CNc1nc(C)nc2scc(CC(C)C)c12 +514846,CCNC(=O)CNc1c2c(CC(C)C)csc2nc(C)n1,307.15871,[M+H]+,45.0,test,CCNC(=O)CNc1nc(C)nc2scc(CC(C)C)c12 +514847,CCNC(=O)CNc1c2c(CC(C)C)csc2nc(C)n1,307.15871,[M+H]+,60.0,test,CCNC(=O)CNc1nc(C)nc2scc(CC(C)C)c12 +514848,CCNC(=O)CNc1c2c(CC(C)C)csc2nc(C)n1,307.15871,[M+H]+,20.0,test,CCNC(=O)CNc1nc(C)nc2scc(CC(C)C)c12 +514849,Cc1c(C)sc(C(C)(C)NC(=O)c2c(C)n(C)nc2C)n1,307.15871,[M+H]+,20.0,test,Cc1nc(C(C)(C)NC(=O)c2c(C)nn(C)c2C)sc1C +514850,Cc1c(C)sc(C(C)(C)NC(=O)c2c(C)n(C)nc2C)n1,307.15871,[M+H]+,20.0,test,Cc1nc(C(C)(C)NC(=O)c2c(C)nn(C)c2C)sc1C +514851,Cc1c(C)sc(C(C)(C)NC(=O)c2c(C)n(C)nc2C)n1,307.15871,[M+H]+,60.0,test,Cc1nc(C(C)(C)NC(=O)c2c(C)nn(C)c2C)sc1C +514852,Cc1c(C)sc(C(C)(C)NC(=O)c2c(C)n(C)nc2C)n1,307.15871,[M+H]+,15.0,test,Cc1nc(C(C)(C)NC(=O)c2c(C)nn(C)c2C)sc1C +514853,Cc1c(C)sc(C(C)(C)NC(=O)c2c(C)n(C)nc2C)n1,307.15871,[M+H]+,20.0,test,Cc1nc(C(C)(C)NC(=O)c2c(C)nn(C)c2C)sc1C +514854,Cc1c(C)sc(C(C)(C)NC(=O)c2c(C)n(C)nc2C)n1,307.15871,[M+H]+,60.0,test,Cc1nc(C(C)(C)NC(=O)c2c(C)nn(C)c2C)sc1C +514855,Cc1c(C)sc(C(C)(C)NC(=O)c2c(C)n(C)nc2C)n1,307.15871,[M+H]+,15.0,test,Cc1nc(C(C)(C)NC(=O)c2c(C)nn(C)c2C)sc1C +514856,Cc1c(C)sc(C(C)(C)NC(=O)c2c(C)n(C)nc2C)n1,307.15871,[M+H]+,20.0,test,Cc1nc(C(C)(C)NC(=O)c2c(C)nn(C)c2C)sc1C +514857,Cc1nc(Cn2nc(C)c(C3COCCN3C)c2C)cs1,307.15871,[M+H]+,20.0,test,Cc1nc(Cn2nc(C)c(C3COCCN3C)c2C)cs1 +514858,Cc1nc(Cn2nc(C)c(C3COCCN3C)c2C)cs1,307.15871,[M+H]+,20.0,test,Cc1nc(Cn2nc(C)c(C3COCCN3C)c2C)cs1 +514859,Cc1nc(Cn2nc(C)c(C3COCCN3C)c2C)cs1,307.15871,[M+H]+,60.0,test,Cc1nc(Cn2nc(C)c(C3COCCN3C)c2C)cs1 +514860,Cc1nc(Cn2nc(C)c(C3COCCN3C)c2C)cs1,307.15871,[M+H]+,30.0,test,Cc1nc(Cn2nc(C)c(C3COCCN3C)c2C)cs1 +514861,Cc1nc(Cn2nc(C)c(C3COCCN3C)c2C)cs1,307.15871,[M+H]+,20.0,test,Cc1nc(Cn2nc(C)c(C3COCCN3C)c2C)cs1 +514862,Cc1nc(Cn2nc(C)c(C3COCCN3C)c2C)cs1,307.15871,[M+H]+,60.0,test,Cc1nc(Cn2nc(C)c(C3COCCN3C)c2C)cs1 +514863,Cc1nc(Cn2nc(C)c(C3COCCN3C)c2C)cs1,307.15871,[M+H]+,30.0,test,Cc1nc(Cn2nc(C)c(C3COCCN3C)c2C)cs1 +514864,Cc1nc(Cn2nc(C)c(C3COCCN3C)c2C)cs1,307.15871,[M+H]+,20.0,test,Cc1nc(Cn2nc(C)c(C3COCCN3C)c2C)cs1 +514865,Cc1sc2ncnc(NCCCN3CCOCC3)c2c1C,307.15871,[M+H]+,20.0,test,Cc1sc2ncnc(NCCCN3CCOCC3)c2c1C +514866,Cc1sc2ncnc(NCCCN3CCOCC3)c2c1C,307.15871,[M+H]+,20.0,test,Cc1sc2ncnc(NCCCN3CCOCC3)c2c1C +514867,Cc1sc2ncnc(NCCCN3CCOCC3)c2c1C,307.15871,[M+H]+,60.0,test,Cc1sc2ncnc(NCCCN3CCOCC3)c2c1C +514868,Cc1sc2ncnc(NCCCN3CCOCC3)c2c1C,307.15871,[M+H]+,30.0,test,Cc1sc2ncnc(NCCCN3CCOCC3)c2c1C +514869,Cc1sc2ncnc(NCCCN3CCOCC3)c2c1C,307.15871,[M+H]+,20.0,test,Cc1sc2ncnc(NCCCN3CCOCC3)c2c1C +514870,Cc1sc2ncnc(NCCCN3CCOCC3)c2c1C,307.15871,[M+H]+,30.0,test,Cc1sc2ncnc(NCCCN3CCOCC3)c2c1C +514871,Cc1sc2ncnc(NCCCN3CCOCC3)c2c1C,307.15871,[M+H]+,60.0,test,Cc1sc2ncnc(NCCCN3CCOCC3)c2c1C +514872,Cc1sc2ncnc(NCCCN3CCOCC3)c2c1C,307.15871,[M+H]+,20.0,test,Cc1sc2ncnc(NCCCN3CCOCC3)c2c1C +514873,Cc1cc(C)nc(SCC(=O)NN=C2CCCCCC2)n1,307.15871,[M+H]+,20.0,test,Cc1cc(C)nc(SCC(=O)NN=C2CCCCCC2)n1 +514874,Cc1cc(C)nc(SCC(=O)NN=C2CCCCCC2)n1,307.15871,[M+H]+,20.0,test,Cc1cc(C)nc(SCC(=O)NN=C2CCCCCC2)n1 +514875,Cc1cc(C)nc(SCC(=O)NN=C2CCCCCC2)n1,307.15871,[M+H]+,60.0,test,Cc1cc(C)nc(SCC(=O)NN=C2CCCCCC2)n1 +514876,Cc1cc(C)nc(SCC(=O)NN=C2CCCCCC2)n1,307.15871,[M+H]+,30.0,test,Cc1cc(C)nc(SCC(=O)NN=C2CCCCCC2)n1 +514877,Cc1cc(C)nc(SCC(=O)NN=C2CCCCCC2)n1,307.15871,[M+H]+,20.0,test,Cc1cc(C)nc(SCC(=O)NN=C2CCCCCC2)n1 +514878,Cc1cc(C)nc(SCC(=O)NN=C2CCCCCC2)n1,307.15871,[M+H]+,20.0,test,Cc1cc(C)nc(SCC(=O)NN=C2CCCCCC2)n1 +514879,Cc1cc(C)nc(SCC(=O)NN=C2CCCCCC2)n1,307.15871,[M+H]+,30.0,test,Cc1cc(C)nc(SCC(=O)NN=C2CCCCCC2)n1 +514880,Cc1cc(C)nc(SCC(=O)NN=C2CCCCCC2)n1,307.15871,[M+H]+,60.0,test,Cc1cc(C)nc(SCC(=O)NN=C2CCCCCC2)n1 +514881,CCSc1nnc(NC(=O)C2CCN(S(=O)(=O)c3cn(CC)cn3)CC2)s1,429.08428,[M-H]-,20.0,test,CCSc1nnc(NC(=O)C2CCN(S(=O)(=O)c3cn(CC)cn3)CC2)s1 +514882,CCSc1nnc(NC(=O)C2CCN(S(=O)(=O)c3cn(CC)cn3)CC2)s1,429.08428,[M-H]-,20.0,test,CCSc1nnc(NC(=O)C2CCN(S(=O)(=O)c3cn(CC)cn3)CC2)s1 +514883,CCSc1nnc(NC(=O)C2CCN(S(=O)(=O)c3cn(CC)cn3)CC2)s1,429.08428,[M-H]-,45.0,test,CCSc1nnc(NC(=O)C2CCN(S(=O)(=O)c3cn(CC)cn3)CC2)s1 +514884,CCSc1nnc(NC(=O)C2CCN(S(=O)(=O)c3cn(CC)cn3)CC2)s1,429.08428,[M-H]-,60.0,test,CCSc1nnc(NC(=O)C2CCN(S(=O)(=O)c3cn(CC)cn3)CC2)s1 +514885,CCSc1nnc(NC(=O)C2CCN(S(=O)(=O)c3cn(CC)cn3)CC2)s1,429.08428,[M-H]-,20.0,test,CCSc1nnc(NC(=O)C2CCN(S(=O)(=O)c3cn(CC)cn3)CC2)s1 +514886,CCSc1nnc(NC(=O)C2CCN(S(=O)(=O)c3cn(CC)cn3)CC2)s1,429.08428,[M-H]-,45.0,test,CCSc1nnc(NC(=O)C2CCN(S(=O)(=O)c3cn(CC)cn3)CC2)s1 +514887,CCSc1nnc(NC(=O)C2CCN(S(=O)(=O)c3cn(CC)cn3)CC2)s1,429.08428,[M-H]-,60.0,test,CCSc1nnc(NC(=O)C2CCN(S(=O)(=O)c3cn(CC)cn3)CC2)s1 +514888,CCSc1nnc(NC(=O)C2CCN(S(=O)(=O)c3cn(CC)cn3)CC2)s1,429.08428,[M-H]-,20.0,test,CCSc1nnc(NC(=O)C2CCN(S(=O)(=O)c3cn(CC)cn3)CC2)s1 +514889,CCSc1nnc(NC(=O)C2CCN(S(=O)(=O)c3cn(CC)cn3)CC2)s1,465.06095,[M+Cl]-,20.0,test,CCSc1nnc(NC(=O)C2CCN(S(=O)(=O)c3cn(CC)cn3)CC2)s1 +514890,CCSc1nnc(NC(=O)C2CCN(S(=O)(=O)c3cn(CC)cn3)CC2)s1,465.06095,[M+Cl]-,20.0,test,CCSc1nnc(NC(=O)C2CCN(S(=O)(=O)c3cn(CC)cn3)CC2)s1 +514891,CCSc1nnc(NC(=O)C2CCN(S(=O)(=O)c3cn(CC)cn3)CC2)s1,465.06095,[M+Cl]-,60.0,test,CCSc1nnc(NC(=O)C2CCN(S(=O)(=O)c3cn(CC)cn3)CC2)s1 +514892,CCSc1nnc(NC(=O)C2CCN(S(=O)(=O)c3cn(CC)cn3)CC2)s1,465.06095,[M+Cl]-,30.0,test,CCSc1nnc(NC(=O)C2CCN(S(=O)(=O)c3cn(CC)cn3)CC2)s1 +514893,CCSc1nnc(NC(=O)C2CCN(S(=O)(=O)c3cn(CC)cn3)CC2)s1,431.09883,[M+H]+,20.0,test,CCSc1nnc(NC(=O)C2CCN(S(=O)(=O)c3cn(CC)cn3)CC2)s1 +514894,CCSc1nnc(NC(=O)C2CCN(S(=O)(=O)c3cn(CC)cn3)CC2)s1,431.09883,[M+H]+,20.0,test,CCSc1nnc(NC(=O)C2CCN(S(=O)(=O)c3cn(CC)cn3)CC2)s1 +514895,CCSc1nnc(NC(=O)C2CCN(S(=O)(=O)c3cn(CC)cn3)CC2)s1,431.09883,[M+H]+,60.0,test,CCSc1nnc(NC(=O)C2CCN(S(=O)(=O)c3cn(CC)cn3)CC2)s1 +514896,CCSc1nnc(NC(=O)C2CCN(S(=O)(=O)c3cn(CC)cn3)CC2)s1,431.09883,[M+H]+,30.0,test,CCSc1nnc(NC(=O)C2CCN(S(=O)(=O)c3cn(CC)cn3)CC2)s1 +514897,CCSc1nnc(NC(=O)C2CCN(S(=O)(=O)c3cn(CC)cn3)CC2)s1,431.09883,[M+H]+,20.0,test,CCSc1nnc(NC(=O)C2CCN(S(=O)(=O)c3cn(CC)cn3)CC2)s1 +514898,CCSc1nnc(NC(=O)C2CCN(S(=O)(=O)c3cn(CC)cn3)CC2)s1,431.09883,[M+H]+,30.0,test,CCSc1nnc(NC(=O)C2CCN(S(=O)(=O)c3cn(CC)cn3)CC2)s1 +514899,CCSc1nnc(NC(=O)C2CCN(S(=O)(=O)c3cn(CC)cn3)CC2)s1,431.09883,[M+H]+,60.0,test,CCSc1nnc(NC(=O)C2CCN(S(=O)(=O)c3cn(CC)cn3)CC2)s1 +514900,CCSc1nnc(NC(=O)C2CCN(S(=O)(=O)c3cn(CC)cn3)CC2)s1,431.09883,[M+H]+,20.0,test,CCSc1nnc(NC(=O)C2CCN(S(=O)(=O)c3cn(CC)cn3)CC2)s1 +514901,OCC1=C[C@@H](O)[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12,391.12458,[M+FA]-,20.0,test,OCC1=C[C@@H](O)[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12 +514902,OCC1=C[C@@H](O)[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12,391.12458,[M+FA]-,20.0,test,OCC1=C[C@@H](O)[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12 +514903,OCC1=C[C@@H](O)[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12,391.12458,[M+FA]-,15.0,test,OCC1=C[C@@H](O)[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12 +514904,OCC1=C[C@@H](O)[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12,391.12458,[M+FA]-,20.0,test,OCC1=C[C@@H](O)[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12 +514905,COc1cc(CO)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,391.12458,[M+FA]-,20.0,test,COc1cc(CO)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +514906,COc1cc(CO)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,391.12458,[M+FA]-,20.0,test,COc1cc(CO)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +514907,COc1cc(CO)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,391.12458,[M+FA]-,60.0,test,COc1cc(CO)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +514908,COc1cc(CO)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,391.12458,[M+FA]-,15.0,test,COc1cc(CO)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +514909,COc1cc(CO)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,391.12458,[M+FA]-,20.0,test,COc1cc(CO)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +514910,COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1OC,391.12458,[M+FA]-,20.0,test,COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1OC +514911,COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1OC,391.12458,[M+FA]-,20.0,test,COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1OC +514912,COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1OC,391.12458,[M+FA]-,60.0,test,COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1OC +514913,COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1OC,391.12458,[M+FA]-,15.0,test,COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1OC +514914,COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1OC,391.12458,[M+FA]-,20.0,test,COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1OC +514915,OCC1=C[C@@H](O)[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12,391.12458,[M+FA]-,20.0,test,OCC1=C[C@@H](O)[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12 +514916,OCC1=C[C@@H](O)[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12,391.12458,[M+FA]-,20.0,test,OCC1=C[C@@H](O)[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12 +514917,OCC1=C[C@@H](O)[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12,391.12458,[M+FA]-,60.0,test,OCC1=C[C@@H](O)[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12 +514918,OCC1=C[C@@H](O)[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12,391.12458,[M+FA]-,15.0,test,OCC1=C[C@@H](O)[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12 +514919,OCC1=C[C@@H](O)[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12,391.12458,[M+FA]-,20.0,test,OCC1=C[C@@H](O)[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12 +514920,COc1cc(COC2OC(CO)C(O)C(O)C2O)cc(OC)c1O,391.12458,[M+FA]-,20.0,test,COc1cc(COC2OC(CO)C(O)C(O)C2O)cc(OC)c1O +514921,COc1cc(COC2OC(CO)C(O)C(O)C2O)cc(OC)c1O,391.12458,[M+FA]-,20.0,test,COc1cc(COC2OC(CO)C(O)C(O)C2O)cc(OC)c1O +514922,COc1cc(COC2OC(CO)C(O)C(O)C2O)cc(OC)c1O,391.12458,[M+FA]-,60.0,test,COc1cc(COC2OC(CO)C(O)C(O)C2O)cc(OC)c1O +514923,COc1cc(COC2OC(CO)C(O)C(O)C2O)cc(OC)c1O,391.12458,[M+FA]-,15.0,test,COc1cc(COC2OC(CO)C(O)C(O)C2O)cc(OC)c1O +514924,COc1cc(COC2OC(CO)C(O)C(O)C2O)cc(OC)c1O,391.12458,[M+FA]-,20.0,test,COc1cc(COC2OC(CO)C(O)C(O)C2O)cc(OC)c1O +514925,COc1cc(CO)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,364.1602,[M+NH4]+,20.0,test,COc1cc(CO)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +514926,COc1cc(CO)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,364.1602,[M+NH4]+,20.0,test,COc1cc(CO)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +514927,COc1cc(CO)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,364.1602,[M+NH4]+,60.0,test,COc1cc(CO)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +514928,COc1cc(CO)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,364.1602,[M+NH4]+,15.0,test,COc1cc(CO)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +514929,COc1cc(CO)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,364.1602,[M+NH4]+,20.0,test,COc1cc(CO)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +514930,Cc1noc(CC2CCCN(C(=O)N[C@@H](C(C)C)C(F)(F)F)C2)n1,349.18459,[M+H]+,20.0,test,Cc1noc(CC2CCCN(C(=O)N[C@@H](C(C)C)C(F)(F)F)C2)n1 +514931,Cc1noc(CC2CCCN(C(=O)N[C@@H](C(C)C)C(F)(F)F)C2)n1,349.18459,[M+H]+,20.0,test,Cc1noc(CC2CCCN(C(=O)N[C@@H](C(C)C)C(F)(F)F)C2)n1 +514932,Cc1noc(CC2CCCN(C(=O)N[C@@H](C(C)C)C(F)(F)F)C2)n1,349.18459,[M+H]+,30.0,test,Cc1noc(CC2CCCN(C(=O)N[C@@H](C(C)C)C(F)(F)F)C2)n1 +514933,Cc1noc(CC2CCCN(C(=O)N[C@@H](C(C)C)C(F)(F)F)C2)n1,349.18459,[M+H]+,60.0,test,Cc1noc(CC2CCCN(C(=O)N[C@@H](C(C)C)C(F)(F)F)C2)n1 +514934,Cc1noc(CC2CCCN(C(=O)N[C@@H](C(C)C)C(F)(F)F)C2)n1,349.18459,[M+H]+,15.0,test,Cc1noc(CC2CCCN(C(=O)N[C@@H](C(C)C)C(F)(F)F)C2)n1 +514935,Cc1noc(CC2CCCN(C(=O)N[C@@H](C(C)C)C(F)(F)F)C2)n1,349.18459,[M+H]+,20.0,test,Cc1noc(CC2CCCN(C(=O)N[C@@H](C(C)C)C(F)(F)F)C2)n1 +514936,Cc1noc(CC2CCCN(C(=O)N[C@@H](C(C)C)C(F)(F)F)C2)n1,349.18459,[M+H]+,60.0,test,Cc1noc(CC2CCCN(C(=O)N[C@@H](C(C)C)C(F)(F)F)C2)n1 +514937,Cc1noc(CC2CCCN(C(=O)N[C@@H](C(C)C)C(F)(F)F)C2)n1,349.18459,[M+H]+,20.0,test,Cc1noc(CC2CCCN(C(=O)N[C@@H](C(C)C)C(F)(F)F)C2)n1 +514938,CC(NC(=O)[C@H]1CCCC(=O)N1)c1nc(C(C)(C)C)cs1,308.14382,[M-H]-,20.0,test,CC(NC(=O)[C@H]1CCCC(=O)N1)c1nc(C(C)(C)C)cs1 +514939,CC(NC(=O)[C@H]1CCCC(=O)N1)c1nc(C(C)(C)C)cs1,308.14382,[M-H]-,20.0,test,CC(NC(=O)[C@H]1CCCC(=O)N1)c1nc(C(C)(C)C)cs1 +514940,CC(NC(=O)[C@H]1CCCC(=O)N1)c1nc(C(C)(C)C)cs1,308.14382,[M-H]-,60.0,test,CC(NC(=O)[C@H]1CCCC(=O)N1)c1nc(C(C)(C)C)cs1 +514941,CC(NC(=O)[C@H]1CCCC(=O)N1)c1nc(C(C)(C)C)cs1,308.14382,[M-H]-,20.0,test,CC(NC(=O)[C@H]1CCCC(=O)N1)c1nc(C(C)(C)C)cs1 +514942,CC(NC(=O)[C@H]1CCCC(=O)N1)c1nc(C(C)(C)C)cs1,308.14382,[M-H]-,45.0,test,CC(NC(=O)[C@H]1CCCC(=O)N1)c1nc(C(C)(C)C)cs1 +514943,CC(NC(=O)[C@H]1CCCC(=O)N1)c1nc(C(C)(C)C)cs1,308.14382,[M-H]-,60.0,test,CC(NC(=O)[C@H]1CCCC(=O)N1)c1nc(C(C)(C)C)cs1 +514944,CC(NC(=O)[C@H]1CCCC(=O)N1)c1nc(C(C)(C)C)cs1,308.14382,[M-H]-,20.0,test,CC(NC(=O)[C@H]1CCCC(=O)N1)c1nc(C(C)(C)C)cs1 +514945,CC(NC(=O)[C@H]1CCCC(=O)N1)c1nc(C(C)(C)C)cs1,308.14382,[M-H]-,45.0,test,CC(NC(=O)[C@H]1CCCC(=O)N1)c1nc(C(C)(C)C)cs1 +514946,CC(NC(=O)[C@H]1CCCC(=O)N1)c1nc(C(C)(C)C)cs1,344.1205,[M+Cl]-,20.0,test,CC(NC(=O)[C@H]1CCCC(=O)N1)c1nc(C(C)(C)C)cs1 +514947,CC(NC(=O)[C@H]1CCCC(=O)N1)c1nc(C(C)(C)C)cs1,344.1205,[M+Cl]-,60.0,test,CC(NC(=O)[C@H]1CCCC(=O)N1)c1nc(C(C)(C)C)cs1 +514948,CC(NC(=O)[C@H]1CCCC(=O)N1)c1nc(C(C)(C)C)cs1,344.1205,[M+Cl]-,15.0,test,CC(NC(=O)[C@H]1CCCC(=O)N1)c1nc(C(C)(C)C)cs1 +514949,CC(NC(=O)[C@H]1CCCC(=O)N1)c1nc(C(C)(C)C)cs1,344.1205,[M+Cl]-,20.0,test,CC(NC(=O)[C@H]1CCCC(=O)N1)c1nc(C(C)(C)C)cs1 +514950,CC(NC(=O)[C@H]1CCCC(=O)N1)c1nc(C(C)(C)C)cs1,354.1493,[M+FA]-,15.0,test,CC(NC(=O)[C@H]1CCCC(=O)N1)c1nc(C(C)(C)C)cs1 +514951,CC(NC(=O)[C@H]1CCCC(=O)N1)c1nc(C(C)(C)C)cs1,354.1493,[M+FA]-,15.0,test,CC(NC(=O)[C@H]1CCCC(=O)N1)c1nc(C(C)(C)C)cs1 +514952,CC(NC(=O)[C@H]1CCCC(=O)N1)c1nc(C(C)(C)C)cs1,354.1493,[M+FA]-,20.0,test,CC(NC(=O)[C@H]1CCCC(=O)N1)c1nc(C(C)(C)C)cs1 +514953,CC(NC(=O)[C@H]1CCCC(=O)N1)c1nc(C(C)(C)C)cs1,354.1493,[M+FA]-,60.0,test,CC(NC(=O)[C@H]1CCCC(=O)N1)c1nc(C(C)(C)C)cs1 +514954,CC(NC(=O)[C@H]1CCCC(=O)N1)c1nc(C(C)(C)C)cs1,354.1493,[M+FA]-,15.0,test,CC(NC(=O)[C@H]1CCCC(=O)N1)c1nc(C(C)(C)C)cs1 +514955,Cc1c(C)n(CC(=O)N2CCC(N3CCCC3)C2)c(=O)s1,310.15837,[M+H]+,20.0,test,Cc1sc(=O)n(CC(=O)N2CCC(N3CCCC3)C2)c1C +514956,Cc1c(C)n(CC(=O)N2CCC(N3CCCC3)C2)c(=O)s1,310.15837,[M+H]+,20.0,test,Cc1sc(=O)n(CC(=O)N2CCC(N3CCCC3)C2)c1C +514957,Cc1c(C)n(CC(=O)N2CCC(N3CCCC3)C2)c(=O)s1,310.15837,[M+H]+,60.0,test,Cc1sc(=O)n(CC(=O)N2CCC(N3CCCC3)C2)c1C +514958,Cc1c(C)n(CC(=O)N2CCC(N3CCCC3)C2)c(=O)s1,310.15837,[M+H]+,15.0,test,Cc1sc(=O)n(CC(=O)N2CCC(N3CCCC3)C2)c1C +514959,Cc1c(C)n(CC(=O)N2CCC(N3CCCC3)C2)c(=O)s1,310.15837,[M+H]+,20.0,test,Cc1sc(=O)n(CC(=O)N2CCC(N3CCCC3)C2)c1C +514960,Cc1c(C)n(CC(=O)N2CCC(N3CCCC3)C2)c(=O)s1,310.15837,[M+H]+,45.0,test,Cc1sc(=O)n(CC(=O)N2CCC(N3CCCC3)C2)c1C +514961,Cc1c(C)n(CC(=O)N2CCC(N3CCCC3)C2)c(=O)s1,310.15837,[M+H]+,60.0,test,Cc1sc(=O)n(CC(=O)N2CCC(N3CCCC3)C2)c1C +514962,Cc1c(C)n(CC(=O)N2CCC(N3CCCC3)C2)c(=O)s1,310.15837,[M+H]+,20.0,test,Cc1sc(=O)n(CC(=O)N2CCC(N3CCCC3)C2)c1C +514963,O=C(CN1CCOC2(CCCCCC2)C1)Nc1nccs1,310.15837,[M+H]+,20.0,test,O=C(CN1CCOC2(CCCCCC2)C1)Nc1nccs1 +514964,O=C(CN1CCOC2(CCCCCC2)C1)Nc1nccs1,310.15837,[M+H]+,20.0,test,O=C(CN1CCOC2(CCCCCC2)C1)Nc1nccs1 +514965,O=C(CN1CCOC2(CCCCCC2)C1)Nc1nccs1,310.15837,[M+H]+,60.0,test,O=C(CN1CCOC2(CCCCCC2)C1)Nc1nccs1 +514966,O=C(CN1CCOC2(CCCCCC2)C1)Nc1nccs1,310.15837,[M+H]+,30.0,test,O=C(CN1CCOC2(CCCCCC2)C1)Nc1nccs1 +514967,O=C(CN1CCOC2(CCCCCC2)C1)Nc1nccs1,310.15837,[M+H]+,20.0,test,O=C(CN1CCOC2(CCCCCC2)C1)Nc1nccs1 +514968,O=C(CN1CCOC2(CCCCCC2)C1)Nc1nccs1,310.15837,[M+H]+,60.0,test,O=C(CN1CCOC2(CCCCCC2)C1)Nc1nccs1 +514969,O=C(CN1CCOC2(CCCCCC2)C1)Nc1nccs1,310.15837,[M+H]+,30.0,test,O=C(CN1CCOC2(CCCCCC2)C1)Nc1nccs1 +514970,O=C(CN1CCOC2(CCCCCC2)C1)Nc1nccs1,310.15837,[M+H]+,20.0,test,O=C(CN1CCOC2(CCCCCC2)C1)Nc1nccs1 +514971,CC(NC(=O)[C@H]1CCCC(=O)N1)c1nc(C(C)(C)C)cs1,310.15837,[M+H]+,20.0,test,CC(NC(=O)[C@H]1CCCC(=O)N1)c1nc(C(C)(C)C)cs1 +514972,CC(NC(=O)[C@H]1CCCC(=O)N1)c1nc(C(C)(C)C)cs1,310.15837,[M+H]+,20.0,test,CC(NC(=O)[C@H]1CCCC(=O)N1)c1nc(C(C)(C)C)cs1 +514973,CC(NC(=O)[C@H]1CCCC(=O)N1)c1nc(C(C)(C)C)cs1,310.15837,[M+H]+,60.0,test,CC(NC(=O)[C@H]1CCCC(=O)N1)c1nc(C(C)(C)C)cs1 +514974,CC(NC(=O)[C@H]1CCCC(=O)N1)c1nc(C(C)(C)C)cs1,310.15837,[M+H]+,30.0,test,CC(NC(=O)[C@H]1CCCC(=O)N1)c1nc(C(C)(C)C)cs1 +514975,CC(NC(=O)[C@H]1CCCC(=O)N1)c1nc(C(C)(C)C)cs1,310.15837,[M+H]+,20.0,test,CC(NC(=O)[C@H]1CCCC(=O)N1)c1nc(C(C)(C)C)cs1 +514976,CC(NC(=O)[C@H]1CCCC(=O)N1)c1nc(C(C)(C)C)cs1,310.15837,[M+H]+,60.0,test,CC(NC(=O)[C@H]1CCCC(=O)N1)c1nc(C(C)(C)C)cs1 +514977,CC(NC(=O)[C@H]1CCCC(=O)N1)c1nc(C(C)(C)C)cs1,310.15837,[M+H]+,30.0,test,CC(NC(=O)[C@H]1CCCC(=O)N1)c1nc(C(C)(C)C)cs1 +514978,CC(NC(=O)[C@H]1CCCC(=O)N1)c1nc(C(C)(C)C)cs1,310.15837,[M+H]+,20.0,test,CC(NC(=O)[C@H]1CCCC(=O)N1)c1nc(C(C)(C)C)cs1 +514979,Cc1ccc(CNC(=O)C2CCN(C(=O)N(C)C)CC2)s1,310.15837,[M+H]+,20.0,test,Cc1ccc(CNC(=O)C2CCN(C(=O)N(C)C)CC2)s1 +514980,Cc1ccc(CNC(=O)C2CCN(C(=O)N(C)C)CC2)s1,310.15837,[M+H]+,20.0,test,Cc1ccc(CNC(=O)C2CCN(C(=O)N(C)C)CC2)s1 +514981,Cc1ccc(CNC(=O)C2CCN(C(=O)N(C)C)CC2)s1,310.15837,[M+H]+,60.0,test,Cc1ccc(CNC(=O)C2CCN(C(=O)N(C)C)CC2)s1 +514982,Cc1ccc(CNC(=O)C2CCN(C(=O)N(C)C)CC2)s1,310.15837,[M+H]+,30.0,test,Cc1ccc(CNC(=O)C2CCN(C(=O)N(C)C)CC2)s1 +514983,Cc1ccc(CNC(=O)C2CCN(C(=O)N(C)C)CC2)s1,310.15837,[M+H]+,20.0,test,Cc1ccc(CNC(=O)C2CCN(C(=O)N(C)C)CC2)s1 +514984,CN(C)c1ncc(S(=O)(=O)N2CCCC2C2CCC2)cc1,310.15837,[M+H]+,20.0,test,CN(C)c1ccc(S(=O)(=O)N2CCCC2C2CCC2)cn1 +514985,CN(C)c1ncc(S(=O)(=O)N2CCCC2C2CCC2)cc1,310.15837,[M+H]+,20.0,test,CN(C)c1ccc(S(=O)(=O)N2CCCC2C2CCC2)cn1 +514986,CN(C)c1ncc(S(=O)(=O)N2CCCC2C2CCC2)cc1,310.15837,[M+H]+,60.0,test,CN(C)c1ccc(S(=O)(=O)N2CCCC2C2CCC2)cn1 +514987,CN(C)c1ncc(S(=O)(=O)N2CCCC2C2CCC2)cc1,310.15837,[M+H]+,20.0,test,CN(C)c1ccc(S(=O)(=O)N2CCCC2C2CCC2)cn1 +514988,CN(C)c1ncc(S(=O)(=O)N2CCCC2C2CCC2)cc1,310.15837,[M+H]+,45.0,test,CN(C)c1ccc(S(=O)(=O)N2CCCC2C2CCC2)cn1 +514989,CN(C)c1ncc(S(=O)(=O)N2CCCC2C2CCC2)cc1,310.15837,[M+H]+,60.0,test,CN(C)c1ccc(S(=O)(=O)N2CCCC2C2CCC2)cn1 +514990,CN(C)c1ncc(S(=O)(=O)N2CCCC2C2CCC2)cc1,310.15837,[M+H]+,20.0,test,CN(C)c1ccc(S(=O)(=O)N2CCCC2C2CCC2)cn1 +514991,CN(C)c1ncc(S(=O)(=O)N2CCCC2C2CCC2)cc1,310.15837,[M+H]+,45.0,test,CN(C)c1ccc(S(=O)(=O)N2CCCC2C2CCC2)cn1 +514992,Cc1csc(C(=O)NCC2CCN(C(=O)N(C)C)CC2)c1,310.15837,[M+H]+,20.0,test,Cc1csc(C(=O)NCC2CCN(C(=O)N(C)C)CC2)c1 +514993,Cc1csc(C(=O)NCC2CCN(C(=O)N(C)C)CC2)c1,310.15837,[M+H]+,20.0,test,Cc1csc(C(=O)NCC2CCN(C(=O)N(C)C)CC2)c1 +514994,Cc1csc(C(=O)NCC2CCN(C(=O)N(C)C)CC2)c1,310.15837,[M+H]+,60.0,test,Cc1csc(C(=O)NCC2CCN(C(=O)N(C)C)CC2)c1 +514995,Cc1csc(C(=O)NCC2CCN(C(=O)N(C)C)CC2)c1,310.15837,[M+H]+,30.0,test,Cc1csc(C(=O)NCC2CCN(C(=O)N(C)C)CC2)c1 +514996,Cc1csc(C(=O)NCC2CCN(C(=O)N(C)C)CC2)c1,310.15837,[M+H]+,20.0,test,Cc1csc(C(=O)NCC2CCN(C(=O)N(C)C)CC2)c1 +514997,CCc1c(C)[nH]c(SCC(=O)NC2CCCCC2)nc1=O,308.14382,[M-H]-,20.0,test,CCc1c(C)[nH]c(SCC(=O)NC2CCCCC2)nc1=O +514998,CCc1c(C)[nH]c(SCC(=O)NC2CCCCC2)nc1=O,308.14382,[M-H]-,20.0,test,CCc1c(C)[nH]c(SCC(=O)NC2CCCCC2)nc1=O +514999,CCc1c(C)[nH]c(SCC(=O)NC2CCCCC2)nc1=O,308.14382,[M-H]-,60.0,test,CCc1c(C)[nH]c(SCC(=O)NC2CCCCC2)nc1=O +515000,CCc1c(C)[nH]c(SCC(=O)NC2CCCCC2)nc1=O,308.14382,[M-H]-,30.0,test,CCc1c(C)[nH]c(SCC(=O)NC2CCCCC2)nc1=O +515001,CCc1c(C)[nH]c(SCC(=O)NC2CCCCC2)nc1=O,308.14382,[M-H]-,20.0,test,CCc1c(C)[nH]c(SCC(=O)NC2CCCCC2)nc1=O +515002,CCc1c(C)[nH]c(SCC(=O)NC2CCCCC2)nc1=O,310.15837,[M+H]+,20.0,test,CCc1c(C)[nH]c(SCC(=O)NC2CCCCC2)nc1=O +515003,CCc1c(C)[nH]c(SCC(=O)NC2CCCCC2)nc1=O,310.15837,[M+H]+,20.0,test,CCc1c(C)[nH]c(SCC(=O)NC2CCCCC2)nc1=O +515004,CCc1c(C)[nH]c(SCC(=O)NC2CCCCC2)nc1=O,310.15837,[M+H]+,60.0,test,CCc1c(C)[nH]c(SCC(=O)NC2CCCCC2)nc1=O +515005,CCc1c(C)[nH]c(SCC(=O)NC2CCCCC2)nc1=O,310.15837,[M+H]+,30.0,test,CCc1c(C)[nH]c(SCC(=O)NC2CCCCC2)nc1=O +515006,CCc1c(C)[nH]c(SCC(=O)NC2CCCCC2)nc1=O,310.15837,[M+H]+,20.0,test,CCc1c(C)[nH]c(SCC(=O)NC2CCCCC2)nc1=O +515007,Cc1csc(C(=O)NCC2CCN(C(=O)N(C)C)CC2)c1,310.15837,[M+H]+,20.0,test,Cc1csc(C(=O)NCC2CCN(C(=O)N(C)C)CC2)c1 +515008,Cc1csc(C(=O)NCC2CCN(C(=O)N(C)C)CC2)c1,310.15837,[M+H]+,20.0,test,Cc1csc(C(=O)NCC2CCN(C(=O)N(C)C)CC2)c1 +515009,Cc1csc(C(=O)NCC2CCN(C(=O)N(C)C)CC2)c1,310.15837,[M+H]+,60.0,test,Cc1csc(C(=O)NCC2CCN(C(=O)N(C)C)CC2)c1 +515010,Cc1csc(C(=O)NCC2CCN(C(=O)N(C)C)CC2)c1,310.15837,[M+H]+,30.0,test,Cc1csc(C(=O)NCC2CCN(C(=O)N(C)C)CC2)c1 +515011,Cc1csc(C(=O)NCC2CCN(C(=O)N(C)C)CC2)c1,310.15837,[M+H]+,20.0,test,Cc1csc(C(=O)NCC2CCN(C(=O)N(C)C)CC2)c1 +515012,Cc1csc(C(=O)NCC2CCN(C(=O)N(C)C)CC2)c1,310.15837,[M+H]+,60.0,test,Cc1csc(C(=O)NCC2CCN(C(=O)N(C)C)CC2)c1 +515013,Cc1csc(C(=O)NCC2CCN(C(=O)N(C)C)CC2)c1,310.15837,[M+H]+,30.0,test,Cc1csc(C(=O)NCC2CCN(C(=O)N(C)C)CC2)c1 +515014,Cc1csc(C(=O)NCC2CCN(C(=O)N(C)C)CC2)c1,310.15837,[M+H]+,20.0,test,Cc1csc(C(=O)NCC2CCN(C(=O)N(C)C)CC2)c1 +515015,Cc1csc(C(=O)NCC2CCN(C(=O)N(C)C)CC2)c1,332.14032,[M+Na]+,20.0,test,Cc1csc(C(=O)NCC2CCN(C(=O)N(C)C)CC2)c1 +515016,Cc1csc(C(=O)NCC2CCN(C(=O)N(C)C)CC2)c1,332.14032,[M+Na]+,20.0,test,Cc1csc(C(=O)NCC2CCN(C(=O)N(C)C)CC2)c1 +515017,Cc1cn2c(S(=O)(=O)NC3CCCCC3)c(C(C)C)nc2s1,340.11589,[M-H]-,20.0,test,Cc1cn2c(S(=O)(=O)NC3CCCCC3)c(C(C)C)nc2s1 +515018,Cc1cn2c(S(=O)(=O)NC3CCCCC3)c(C(C)C)nc2s1,340.11589,[M-H]-,20.0,test,Cc1cn2c(S(=O)(=O)NC3CCCCC3)c(C(C)C)nc2s1 +515019,Cc1cn2c(S(=O)(=O)NC3CCCCC3)c(C(C)C)nc2s1,340.11589,[M-H]-,60.0,test,Cc1cn2c(S(=O)(=O)NC3CCCCC3)c(C(C)C)nc2s1 +515020,Cc1cn2c(S(=O)(=O)NC3CCCCC3)c(C(C)C)nc2s1,340.11589,[M-H]-,20.0,test,Cc1cn2c(S(=O)(=O)NC3CCCCC3)c(C(C)C)nc2s1 +515021,Cc1cn2c(S(=O)(=O)NC3CCCCC3)c(C(C)C)nc2s1,340.11589,[M-H]-,45.0,test,Cc1cn2c(S(=O)(=O)NC3CCCCC3)c(C(C)C)nc2s1 +515022,Cc1cn2c(S(=O)(=O)NC3CCCCC3)c(C(C)C)nc2s1,342.13045,[M+H]+,20.0,test,Cc1cn2c(S(=O)(=O)NC3CCCCC3)c(C(C)C)nc2s1 +515023,Cc1cn2c(S(=O)(=O)NC3CCCCC3)c(C(C)C)nc2s1,342.13045,[M+H]+,20.0,test,Cc1cn2c(S(=O)(=O)NC3CCCCC3)c(C(C)C)nc2s1 +515024,Cc1cn2c(S(=O)(=O)NC3CCCCC3)c(C(C)C)nc2s1,342.13045,[M+H]+,60.0,test,Cc1cn2c(S(=O)(=O)NC3CCCCC3)c(C(C)C)nc2s1 +515025,Cc1cn2c(S(=O)(=O)NC3CCCCC3)c(C(C)C)nc2s1,342.13045,[M+H]+,20.0,test,Cc1cn2c(S(=O)(=O)NC3CCCCC3)c(C(C)C)nc2s1 +515026,Cc1cn2c(S(=O)(=O)NC3CCCCC3)c(C(C)C)nc2s1,342.13045,[M+H]+,45.0,test,Cc1cn2c(S(=O)(=O)NC3CCCCC3)c(C(C)C)nc2s1 +515027,Cc1cn2c(S(=O)(=O)NC3CCCCC3)c(C(C)C)nc2s1,342.13045,[M+H]+,60.0,test,Cc1cn2c(S(=O)(=O)NC3CCCCC3)c(C(C)C)nc2s1 +515028,Cc1cn2c(S(=O)(=O)NC3CCCCC3)c(C(C)C)nc2s1,342.13045,[M+H]+,20.0,test,Cc1cn2c(S(=O)(=O)NC3CCCCC3)c(C(C)C)nc2s1 +515029,Cc1cn2c(S(=O)(=O)NC3CCCCC3)c(C(C)C)nc2s1,342.13045,[M+H]+,45.0,test,Cc1cn2c(S(=O)(=O)NC3CCCCC3)c(C(C)C)nc2s1 +515030,CCOC(=O)c1c(NC(=S)N2CCN(C)CC2)sc(C)c1C,342.13045,[M+H]+,20.0,test,CCOC(=O)c1c(NC(=S)N2CCN(C)CC2)sc(C)c1C +515031,CCOC(=O)c1c(NC(=S)N2CCN(C)CC2)sc(C)c1C,342.13045,[M+H]+,20.0,test,CCOC(=O)c1c(NC(=S)N2CCN(C)CC2)sc(C)c1C +515032,CCOC(=O)c1c(NC(=S)N2CCN(C)CC2)sc(C)c1C,342.13045,[M+H]+,60.0,test,CCOC(=O)c1c(NC(=S)N2CCN(C)CC2)sc(C)c1C +515033,CCOC(=O)c1c(NC(=S)N2CCN(C)CC2)sc(C)c1C,342.13045,[M+H]+,15.0,test,CCOC(=O)c1c(NC(=S)N2CCN(C)CC2)sc(C)c1C +515034,CCOC(=O)c1c(NC(=S)N2CCN(C)CC2)sc(C)c1C,342.13045,[M+H]+,20.0,test,CCOC(=O)c1c(NC(=S)N2CCN(C)CC2)sc(C)c1C +515035,CCN(CC)CCNc1nc2c(C)ccc(C)c2s1,278.16854,[M+H]+,20.0,test,CCN(CC)CCNc1nc2c(C)ccc(C)c2s1 +515036,CCN(CC)CCNc1nc2c(C)ccc(C)c2s1,278.16854,[M+H]+,20.0,test,CCN(CC)CCNc1nc2c(C)ccc(C)c2s1 +515037,CCN(CC)CCNc1nc2c(C)ccc(C)c2s1,278.16854,[M+H]+,60.0,test,CCN(CC)CCNc1nc2c(C)ccc(C)c2s1 +515038,CCN(CC)CCNc1nc2c(C)ccc(C)c2s1,278.16854,[M+H]+,30.0,test,CCN(CC)CCNc1nc2c(C)ccc(C)c2s1 +515039,CCN(CC)CCNc1nc2c(C)ccc(C)c2s1,278.16854,[M+H]+,20.0,test,CCN(CC)CCNc1nc2c(C)ccc(C)c2s1 +515040,CCN(CC)CCNc1nc2c(C)ccc(C)c2s1,278.16854,[M+H]+,30.0,test,CCN(CC)CCNc1nc2c(C)ccc(C)c2s1 +515041,CCN(CC)CCNc1nc2c(C)ccc(C)c2s1,278.16854,[M+H]+,20.0,test,CCN(CC)CCNc1nc2c(C)ccc(C)c2s1 +515042,CCN(CC)CCNc1nc2c(C)ccc(C)c2s1,278.16854,[M+H]+,60.0,test,CCN(CC)CCNc1nc2c(C)ccc(C)c2s1 +515043,Nc1c2ncn(C3OC(COP(=O)(O)OP(=O)(O)OCC(O)C(O)C(O)C=O)C(O)C3O)c2ncn1,558.0644,[M-H]-,20.0,test,Nc1ncnc2c1ncn2C1OC(COP(=O)(O)OP(=O)(O)OCC(O)C(O)C(O)C=O)C(O)C1O +515044,Nc1c2ncn(C3OC(COP(=O)(O)OP(=O)(O)OCC(O)C(O)C(O)C=O)C(O)C3O)c2ncn1,558.0644,[M-H]-,20.0,test,Nc1ncnc2c1ncn2C1OC(COP(=O)(O)OP(=O)(O)OCC(O)C(O)C(O)C=O)C(O)C1O +515045,Nc1c2ncn(C3OC(COP(=O)(O)OP(=O)(O)OCC(O)C(O)C(O)C=O)C(O)C3O)c2ncn1,558.0644,[M-H]-,60.0,test,Nc1ncnc2c1ncn2C1OC(COP(=O)(O)OP(=O)(O)OCC(O)C(O)C(O)C=O)C(O)C1O +515046,Nc1c2ncn(C3OC(COP(=O)(O)OP(=O)(O)OCC(O)C(O)C(O)C=O)C(O)C3O)c2ncn1,558.0644,[M-H]-,30.0,test,Nc1ncnc2c1ncn2C1OC(COP(=O)(O)OP(=O)(O)OCC(O)C(O)C(O)C=O)C(O)C1O +515047,Nc1c2ncn(C3OC(COP(=O)(O)OP(=O)(O)OCC(O)C(O)C(O)C=O)C(O)C3O)c2ncn1,558.0644,[M-H]-,20.0,test,Nc1ncnc2c1ncn2C1OC(COP(=O)(O)OP(=O)(O)OCC(O)C(O)C(O)C=O)C(O)C1O +515048,Nc1c2ncn(C3OC(COP(=O)(O)OP(=O)(O)OCC(O)C(O)C(O)C=O)C(O)C3O)c2ncn1,558.0644,[M-H]-,60.0,test,Nc1ncnc2c1ncn2C1OC(COP(=O)(O)OP(=O)(O)OCC(O)C(O)C(O)C=O)C(O)C1O +515049,Nc1c2ncn(C3OC(COP(=O)(O)OP(=O)(O)OCC(O)C(O)C(O)C=O)C(O)C3O)c2ncn1,558.0644,[M-H]-,30.0,test,Nc1ncnc2c1ncn2C1OC(COP(=O)(O)OP(=O)(O)OCC(O)C(O)C(O)C=O)C(O)C1O +515050,Nc1c2ncn(C3OC(COP(=O)(O)OP(=O)(O)OCC(O)C(O)C(O)C=O)C(O)C3O)c2ncn1,558.0644,[M-H]-,20.0,test,Nc1ncnc2c1ncn2C1OC(COP(=O)(O)OP(=O)(O)OCC(O)C(O)C(O)C=O)C(O)C1O +515051,Nc1c2ncn(C3OC(COP(=O)(O)OP(=O)(O)OCC(O)C(O)C(O)C=O)C(O)C3O)c2ncn1,560.07895,[M+H]+,20.0,test,Nc1ncnc2c1ncn2C1OC(COP(=O)(O)OP(=O)(O)OCC(O)C(O)C(O)C=O)C(O)C1O +515052,Nc1c2ncn(C3OC(COP(=O)(O)OP(=O)(O)OCC(O)C(O)C(O)C=O)C(O)C3O)c2ncn1,560.07895,[M+H]+,20.0,test,Nc1ncnc2c1ncn2C1OC(COP(=O)(O)OP(=O)(O)OCC(O)C(O)C(O)C=O)C(O)C1O +515053,Nc1c2ncn(C3OC(COP(=O)(O)OP(=O)(O)OCC(O)C(O)C(O)C=O)C(O)C3O)c2ncn1,560.07895,[M+H]+,60.0,test,Nc1ncnc2c1ncn2C1OC(COP(=O)(O)OP(=O)(O)OCC(O)C(O)C(O)C=O)C(O)C1O +515054,Nc1c2ncn(C3OC(COP(=O)(O)OP(=O)(O)OCC(O)C(O)C(O)C=O)C(O)C3O)c2ncn1,560.07895,[M+H]+,15.0,test,Nc1ncnc2c1ncn2C1OC(COP(=O)(O)OP(=O)(O)OCC(O)C(O)C(O)C=O)C(O)C1O +515055,Nc1c2ncn(C3OC(COP(=O)(O)OP(=O)(O)OCC(O)C(O)C(O)C=O)C(O)C3O)c2ncn1,560.07895,[M+H]+,20.0,test,Nc1ncnc2c1ncn2C1OC(COP(=O)(O)OP(=O)(O)OCC(O)C(O)C(O)C=O)C(O)C1O +515056,Nc1ncnc2c1ncn2C1OC(COP(=O)(O)OP(=O)(O)OCC(O)C(O)C(O)C=O)C(O)C1O,558.0644,[M-H]-,20.0,test,Nc1ncnc2c1ncn2C1OC(COP(=O)(O)OP(=O)(O)OCC(O)C(O)C(O)C=O)C(O)C1O +515057,Nc1ncnc2c1ncn2C1OC(COP(=O)(O)OP(=O)(O)OCC(O)C(O)C(O)C=O)C(O)C1O,558.0644,[M-H]-,20.0,test,Nc1ncnc2c1ncn2C1OC(COP(=O)(O)OP(=O)(O)OCC(O)C(O)C(O)C=O)C(O)C1O +515058,Nc1ncnc2c1ncn2C1OC(COP(=O)(O)OP(=O)(O)OCC(O)C(O)C(O)C=O)C(O)C1O,558.0644,[M-H]-,45.0,test,Nc1ncnc2c1ncn2C1OC(COP(=O)(O)OP(=O)(O)OCC(O)C(O)C(O)C=O)C(O)C1O +515059,Nc1ncnc2c1ncn2C1OC(COP(=O)(O)OP(=O)(O)OCC(O)C(O)C(O)C=O)C(O)C1O,558.0644,[M-H]-,60.0,test,Nc1ncnc2c1ncn2C1OC(COP(=O)(O)OP(=O)(O)OCC(O)C(O)C(O)C=O)C(O)C1O +515060,Nc1ncnc2c1ncn2C1OC(COP(=O)(O)OP(=O)(O)OCC(O)C(O)C(O)C=O)C(O)C1O,558.0644,[M-H]-,20.0,test,Nc1ncnc2c1ncn2C1OC(COP(=O)(O)OP(=O)(O)OCC(O)C(O)C(O)C=O)C(O)C1O +515061,CNS(=O)(=O)CC1CCC(N(C)c2c3cc[nH]c3ncn2)CC1,338.16452,[M+H]+,20.0,test,CNS(=O)(=O)CC1CCC(N(C)c2ncnc3[nH]ccc23)CC1 +515062,CNS(=O)(=O)CC1CCC(N(C)c2c3cc[nH]c3ncn2)CC1,338.16452,[M+H]+,20.0,test,CNS(=O)(=O)CC1CCC(N(C)c2ncnc3[nH]ccc23)CC1 +515063,CNS(=O)(=O)CC1CCC(N(C)c2c3cc[nH]c3ncn2)CC1,338.16452,[M+H]+,60.0,test,CNS(=O)(=O)CC1CCC(N(C)c2ncnc3[nH]ccc23)CC1 +515064,CNS(=O)(=O)CC1CCC(N(C)c2c3cc[nH]c3ncn2)CC1,338.16452,[M+H]+,20.0,test,CNS(=O)(=O)CC1CCC(N(C)c2ncnc3[nH]ccc23)CC1 +515065,CNS(=O)(=O)CC1CCC(N(C)c2c3cc[nH]c3ncn2)CC1,338.16452,[M+H]+,45.0,test,CNS(=O)(=O)CC1CCC(N(C)c2ncnc3[nH]ccc23)CC1 +515066,CNS(=O)(=O)CC1CCC(N(C)c2c3cc[nH]c3ncn2)CC1,336.14997,[M-H]-,20.0,test,CNS(=O)(=O)CC1CCC(N(C)c2ncnc3[nH]ccc23)CC1 +515067,CNS(=O)(=O)CC1CCC(N(C)c2c3cc[nH]c3ncn2)CC1,336.14997,[M-H]-,20.0,test,CNS(=O)(=O)CC1CCC(N(C)c2ncnc3[nH]ccc23)CC1 +515068,CNS(=O)(=O)CC1CCC(N(C)c2c3cc[nH]c3ncn2)CC1,336.14997,[M-H]-,60.0,test,CNS(=O)(=O)CC1CCC(N(C)c2ncnc3[nH]ccc23)CC1 +515069,CNS(=O)(=O)CC1CCC(N(C)c2c3cc[nH]c3ncn2)CC1,336.14997,[M-H]-,20.0,test,CNS(=O)(=O)CC1CCC(N(C)c2ncnc3[nH]ccc23)CC1 +515070,CNS(=O)(=O)CC1CCC(N(C)c2c3cc[nH]c3ncn2)CC1,336.14997,[M-H]-,45.0,test,CNS(=O)(=O)CC1CCC(N(C)c2ncnc3[nH]ccc23)CC1 +515071,CNS(=O)(=O)CC1CCC(N(C)c2c3cc[nH]c3ncn2)CC1,382.15545,[M+FA]-,20.0,test,CNS(=O)(=O)CC1CCC(N(C)c2ncnc3[nH]ccc23)CC1 +515072,CNS(=O)(=O)CC1CCC(N(C)c2c3cc[nH]c3ncn2)CC1,382.15545,[M+FA]-,20.0,test,CNS(=O)(=O)CC1CCC(N(C)c2ncnc3[nH]ccc23)CC1 +515073,CNS(=O)(=O)CC1CCC(N(C)c2c3cc[nH]c3ncn2)CC1,382.15545,[M+FA]-,60.0,test,CNS(=O)(=O)CC1CCC(N(C)c2ncnc3[nH]ccc23)CC1 +515074,CNS(=O)(=O)CC1CCC(N(C)c2c3cc[nH]c3ncn2)CC1,382.15545,[M+FA]-,15.0,test,CNS(=O)(=O)CC1CCC(N(C)c2ncnc3[nH]ccc23)CC1 +515075,CNS(=O)(=O)CC1CCC(N(C)c2c3cc[nH]c3ncn2)CC1,382.15545,[M+FA]-,20.0,test,CNS(=O)(=O)CC1CCC(N(C)c2ncnc3[nH]ccc23)CC1 +515076,CNS(=O)(=O)CC1CCC(N(C)c2c3cc[nH]c3ncn2)CC1,338.16452,[M+H]+,20.0,test,CNS(=O)(=O)CC1CCC(N(C)c2ncnc3[nH]ccc23)CC1 +515077,CNS(=O)(=O)CC1CCC(N(C)c2c3cc[nH]c3ncn2)CC1,338.16452,[M+H]+,20.0,test,CNS(=O)(=O)CC1CCC(N(C)c2ncnc3[nH]ccc23)CC1 +515078,CNS(=O)(=O)CC1CCC(N(C)c2c3cc[nH]c3ncn2)CC1,338.16452,[M+H]+,60.0,test,CNS(=O)(=O)CC1CCC(N(C)c2ncnc3[nH]ccc23)CC1 +515079,CNS(=O)(=O)CC1CCC(N(C)c2c3cc[nH]c3ncn2)CC1,338.16452,[M+H]+,20.0,test,CNS(=O)(=O)CC1CCC(N(C)c2ncnc3[nH]ccc23)CC1 +515080,CNS(=O)(=O)CC1CCC(N(C)c2c3cc[nH]c3ncn2)CC1,338.16452,[M+H]+,45.0,test,CNS(=O)(=O)CC1CCC(N(C)c2ncnc3[nH]ccc23)CC1 +515081,CNS(=O)(=O)CC1CCC(N(C)c2c3cc[nH]c3ncn2)CC1,338.16452,[M+H]+,60.0,test,CNS(=O)(=O)CC1CCC(N(C)c2ncnc3[nH]ccc23)CC1 +515082,CNS(=O)(=O)CC1CCC(N(C)c2c3cc[nH]c3ncn2)CC1,338.16452,[M+H]+,20.0,test,CNS(=O)(=O)CC1CCC(N(C)c2ncnc3[nH]ccc23)CC1 +515083,CNS(=O)(=O)CC1CCC(N(C)c2c3cc[nH]c3ncn2)CC1,338.16452,[M+H]+,45.0,test,CNS(=O)(=O)CC1CCC(N(C)c2ncnc3[nH]ccc23)CC1 +515084,CNS(=O)(=O)CC1CCC(N(C)c2c3cc[nH]c3ncn2)CC1,336.14997,[M-H]-,20.0,test,CNS(=O)(=O)CC1CCC(N(C)c2ncnc3[nH]ccc23)CC1 +515085,CNS(=O)(=O)CC1CCC(N(C)c2c3cc[nH]c3ncn2)CC1,336.14997,[M-H]-,20.0,test,CNS(=O)(=O)CC1CCC(N(C)c2ncnc3[nH]ccc23)CC1 +515086,CNS(=O)(=O)CC1CCC(N(C)c2c3cc[nH]c3ncn2)CC1,336.14997,[M-H]-,60.0,test,CNS(=O)(=O)CC1CCC(N(C)c2ncnc3[nH]ccc23)CC1 +515087,CNS(=O)(=O)CC1CCC(N(C)c2c3cc[nH]c3ncn2)CC1,336.14997,[M-H]-,30.0,test,CNS(=O)(=O)CC1CCC(N(C)c2ncnc3[nH]ccc23)CC1 +515088,CNS(=O)(=O)CC1CCC(N(C)c2c3cc[nH]c3ncn2)CC1,336.14997,[M-H]-,20.0,test,CNS(=O)(=O)CC1CCC(N(C)c2ncnc3[nH]ccc23)CC1 +515089,CNS(=O)(=O)CC1CCC(N(C)c2c3cc[nH]c3ncn2)CC1,382.15545,[M+FA]-,20.0,test,CNS(=O)(=O)CC1CCC(N(C)c2ncnc3[nH]ccc23)CC1 +515090,CNS(=O)(=O)CC1CCC(N(C)c2c3cc[nH]c3ncn2)CC1,382.15545,[M+FA]-,20.0,test,CNS(=O)(=O)CC1CCC(N(C)c2ncnc3[nH]ccc23)CC1 +515091,CNS(=O)(=O)CC1CCC(N(C)c2c3cc[nH]c3ncn2)CC1,382.15545,[M+FA]-,60.0,test,CNS(=O)(=O)CC1CCC(N(C)c2ncnc3[nH]ccc23)CC1 +515092,CNS(=O)(=O)CC1CCC(N(C)c2c3cc[nH]c3ncn2)CC1,382.15545,[M+FA]-,15.0,test,CNS(=O)(=O)CC1CCC(N(C)c2ncnc3[nH]ccc23)CC1 +515093,CNS(=O)(=O)CC1CCC(N(C)c2c3cc[nH]c3ncn2)CC1,382.15545,[M+FA]-,20.0,test,CNS(=O)(=O)CC1CCC(N(C)c2ncnc3[nH]ccc23)CC1 +515094,CNS(=O)(=O)CC1CCC(N(C)c2c3cc[nH]c3ncn2)CC1,338.16452,[M+H]+,20.0,test,CNS(=O)(=O)CC1CCC(N(C)c2ncnc3[nH]ccc23)CC1 +515095,CNS(=O)(=O)CC1CCC(N(C)c2c3cc[nH]c3ncn2)CC1,338.16452,[M+H]+,20.0,test,CNS(=O)(=O)CC1CCC(N(C)c2ncnc3[nH]ccc23)CC1 +515096,CNS(=O)(=O)CC1CCC(N(C)c2c3cc[nH]c3ncn2)CC1,338.16452,[M+H]+,60.0,test,CNS(=O)(=O)CC1CCC(N(C)c2ncnc3[nH]ccc23)CC1 +515097,CNS(=O)(=O)CC1CCC(N(C)c2c3cc[nH]c3ncn2)CC1,338.16452,[M+H]+,20.0,test,CNS(=O)(=O)CC1CCC(N(C)c2ncnc3[nH]ccc23)CC1 +515098,CNS(=O)(=O)CC1CCC(N(C)c2c3cc[nH]c3ncn2)CC1,338.16452,[M+H]+,45.0,test,CNS(=O)(=O)CC1CCC(N(C)c2ncnc3[nH]ccc23)CC1 +515099,CNS(=O)(=O)CC1CCC(N(C)c2c3cc[nH]c3ncn2)CC1,338.16452,[M+H]+,60.0,test,CNS(=O)(=O)CC1CCC(N(C)c2ncnc3[nH]ccc23)CC1 +515100,CNS(=O)(=O)CC1CCC(N(C)c2c3cc[nH]c3ncn2)CC1,338.16452,[M+H]+,20.0,test,CNS(=O)(=O)CC1CCC(N(C)c2ncnc3[nH]ccc23)CC1 +515101,CNS(=O)(=O)CC1CCC(N(C)c2c3cc[nH]c3ncn2)CC1,338.16452,[M+H]+,45.0,test,CNS(=O)(=O)CC1CCC(N(C)c2ncnc3[nH]ccc23)CC1 +515102,Cc1cc(N2CC3CN(S(=O)(=O)N4CCCC4)CC3C2)ncn1,338.16452,[M+H]+,20.0,test,Cc1cc(N2CC3CN(S(=O)(=O)N4CCCC4)CC3C2)ncn1 +515103,Cc1cc(N2CC3CN(S(=O)(=O)N4CCCC4)CC3C2)ncn1,338.16452,[M+H]+,20.0,test,Cc1cc(N2CC3CN(S(=O)(=O)N4CCCC4)CC3C2)ncn1 +515104,Cc1cc(N2CC3CN(S(=O)(=O)N4CCCC4)CC3C2)ncn1,338.16452,[M+H]+,60.0,test,Cc1cc(N2CC3CN(S(=O)(=O)N4CCCC4)CC3C2)ncn1 +515105,Cc1cc(N2CC3CN(S(=O)(=O)N4CCCC4)CC3C2)ncn1,338.16452,[M+H]+,20.0,test,Cc1cc(N2CC3CN(S(=O)(=O)N4CCCC4)CC3C2)ncn1 +515106,Cc1cc(N2CC3CN(S(=O)(=O)N4CCCC4)CC3C2)ncn1,338.16452,[M+H]+,60.0,test,Cc1cc(N2CC3CN(S(=O)(=O)N4CCCC4)CC3C2)ncn1 +515107,Cc1cc(N2CC3CN(S(=O)(=O)N4CCCC4)CC3C2)ncn1,338.16452,[M+H]+,20.0,test,Cc1cc(N2CC3CN(S(=O)(=O)N4CCCC4)CC3C2)ncn1 +515108,CCn1cc(S(=O)(=O)N2CCCC(c3ccn(C)n3)C2)nc1C,338.16452,[M+H]+,20.0,test,CCn1cc(S(=O)(=O)N2CCCC(c3ccn(C)n3)C2)nc1C +515109,CCn1cc(S(=O)(=O)N2CCCC(c3ccn(C)n3)C2)nc1C,338.16452,[M+H]+,20.0,test,CCn1cc(S(=O)(=O)N2CCCC(c3ccn(C)n3)C2)nc1C +515110,CCn1cc(S(=O)(=O)N2CCCC(c3ccn(C)n3)C2)nc1C,338.16452,[M+H]+,45.0,test,CCn1cc(S(=O)(=O)N2CCCC(c3ccn(C)n3)C2)nc1C +515111,CCn1cc(S(=O)(=O)N2CCCC(c3ccn(C)n3)C2)nc1C,338.16452,[M+H]+,60.0,test,CCn1cc(S(=O)(=O)N2CCCC(c3ccn(C)n3)C2)nc1C +515112,CCn1cc(S(=O)(=O)N2CCCC(c3ccn(C)n3)C2)nc1C,338.16452,[M+H]+,20.0,test,CCn1cc(S(=O)(=O)N2CCCC(c3ccn(C)n3)C2)nc1C +515113,CCn1cc(S(=O)(=O)N2CCCC(c3ccn(C)n3)C2)nc1C,338.16452,[M+H]+,45.0,test,CCn1cc(S(=O)(=O)N2CCCC(c3ccn(C)n3)C2)nc1C +515114,CCn1cc(S(=O)(=O)N2CCCC(c3ccn(C)n3)C2)nc1C,338.16452,[M+H]+,60.0,test,CCn1cc(S(=O)(=O)N2CCCC(c3ccn(C)n3)C2)nc1C +515115,CCn1cc(S(=O)(=O)N2CCCC(c3ccn(C)n3)C2)nc1C,338.16452,[M+H]+,20.0,test,CCn1cc(S(=O)(=O)N2CCCC(c3ccn(C)n3)C2)nc1C +515116,CCn1cc(S(=O)(=O)N2CCCC(c3ccn(C)n3)C2)nc1C,360.14646,[M+Na]+,45.0,test,CCn1cc(S(=O)(=O)N2CCCC(c3ccn(C)n3)C2)nc1C +515117,CCn1cc(S(=O)(=O)N2CCCC(c3ccn(C)n3)C2)nc1C,360.14646,[M+Na]+,45.0,test,CCn1cc(S(=O)(=O)N2CCCC(c3ccn(C)n3)C2)nc1C +515118,CCn1cc(S(=O)(=O)N2CCCC(c3ccn(C)n3)C2)nc1C,360.14646,[M+Na]+,45.0,test,CCn1cc(S(=O)(=O)N2CCCC(c3ccn(C)n3)C2)nc1C +515119,CCn1cc(S(=O)(=O)N2CCCC(c3ccn(C)n3)C2)nc1C,360.14646,[M+Na]+,20.0,test,CCn1cc(S(=O)(=O)N2CCCC(c3ccn(C)n3)C2)nc1C +515120,Cc1nc(C2CCN(C(=O)Nc3cn(CCN(C)C)nc3)C2)no1,334.1986,[M+H]+,20.0,test,Cc1nc(C2CCN(C(=O)Nc3cnn(CCN(C)C)c3)C2)no1 +515121,Cc1nc(C2CCN(C(=O)Nc3cn(CCN(C)C)nc3)C2)no1,334.1986,[M+H]+,20.0,test,Cc1nc(C2CCN(C(=O)Nc3cnn(CCN(C)C)c3)C2)no1 +515122,Cc1nc(C2CCN(C(=O)Nc3cn(CCN(C)C)nc3)C2)no1,334.1986,[M+H]+,30.0,test,Cc1nc(C2CCN(C(=O)Nc3cnn(CCN(C)C)c3)C2)no1 +515123,Cc1nc(C2CCN(C(=O)Nc3cn(CCN(C)C)nc3)C2)no1,334.1986,[M+H]+,60.0,test,Cc1nc(C2CCN(C(=O)Nc3cnn(CCN(C)C)c3)C2)no1 +515124,Cc1nc(C2CCN(C(=O)Nc3cn(CCN(C)C)nc3)C2)no1,334.1986,[M+H]+,15.0,test,Cc1nc(C2CCN(C(=O)Nc3cnn(CCN(C)C)c3)C2)no1 +515125,Cc1nc(C2CCN(C(=O)Nc3cn(CCN(C)C)nc3)C2)no1,334.1986,[M+H]+,20.0,test,Cc1nc(C2CCN(C(=O)Nc3cnn(CCN(C)C)c3)C2)no1 +515126,Cc1nc(C2CCN(C(=O)Nc3cn(CCN(C)C)nc3)C2)no1,334.1986,[M+H]+,60.0,test,Cc1nc(C2CCN(C(=O)Nc3cnn(CCN(C)C)c3)C2)no1 +515127,Cc1nc(C2CCN(C(=O)Nc3cn(CCN(C)C)nc3)C2)no1,334.1986,[M+H]+,20.0,test,Cc1nc(C2CCN(C(=O)Nc3cnn(CCN(C)C)c3)C2)no1 +515128,CCOC(OCC)P(=O)(O)CCCNCc1cc(Cl)c(Cl)cc1,382.07472,[M-H]-,45.0,test,CCOC(OCC)P(=O)(O)CCCNCc1ccc(Cl)c(Cl)c1 +515129,CCOC(OCC)P(=O)(O)CCCNCc1cc(Cl)c(Cl)cc1,382.07472,[M-H]-,45.0,test,CCOC(OCC)P(=O)(O)CCCNCc1ccc(Cl)c(Cl)c1 +515130,CCOC(OCC)P(=O)(O)CCCNCc1cc(Cl)c(Cl)cc1,382.07472,[M-H]-,60.0,test,CCOC(OCC)P(=O)(O)CCCNCc1ccc(Cl)c(Cl)c1 +515131,CCOC(OCC)P(=O)(O)CCCNCc1cc(Cl)c(Cl)cc1,382.07472,[M-H]-,20.0,test,CCOC(OCC)P(=O)(O)CCCNCc1ccc(Cl)c(Cl)c1 +515132,CCOC(OCC)P(=O)(O)CCCNCc1cc(Cl)c(Cl)cc1,382.07472,[M-H]-,45.0,test,CCOC(OCC)P(=O)(O)CCCNCc1ccc(Cl)c(Cl)c1 +515133,CCOC(OCC)P(=O)(O)CCCNCc1cc(Cl)c(Cl)cc1,384.08928,[M+H]+,20.0,test,CCOC(OCC)P(=O)(O)CCCNCc1ccc(Cl)c(Cl)c1 +515134,CCOC(OCC)P(=O)(O)CCCNCc1cc(Cl)c(Cl)cc1,384.08928,[M+H]+,20.0,test,CCOC(OCC)P(=O)(O)CCCNCc1ccc(Cl)c(Cl)c1 +515135,CCOC(OCC)P(=O)(O)CCCNCc1cc(Cl)c(Cl)cc1,384.08928,[M+H]+,60.0,test,CCOC(OCC)P(=O)(O)CCCNCc1ccc(Cl)c(Cl)c1 +515136,CCOC(OCC)P(=O)(O)CCCNCc1cc(Cl)c(Cl)cc1,384.08928,[M+H]+,15.0,test,CCOC(OCC)P(=O)(O)CCCNCc1ccc(Cl)c(Cl)c1 +515137,CCOC(OCC)P(=O)(O)CCCNCc1cc(Cl)c(Cl)cc1,384.08928,[M+H]+,20.0,test,CCOC(OCC)P(=O)(O)CCCNCc1ccc(Cl)c(Cl)c1 +515138,CS(=O)(=O)N(CCC1CCCC1(F)F)Cc1nnc2CCOCCn21,413.12312,[M+Cl]-,20.0,test,CS(=O)(=O)N(CCC1CCCC1(F)F)Cc1nnc2n1CCOCC2 +515139,CS(=O)(=O)N(CCC1CCCC1(F)F)Cc1nnc2CCOCCn21,413.12312,[M+Cl]-,15.0,test,CS(=O)(=O)N(CCC1CCCC1(F)F)Cc1nnc2n1CCOCC2 +515140,CS(=O)(=O)N(CCC1CCCC1(F)F)Cc1nnc2CCOCCn21,413.12312,[M+Cl]-,20.0,test,CS(=O)(=O)N(CCC1CCCC1(F)F)Cc1nnc2n1CCOCC2 +515141,CS(=O)(=O)N(CCC1CCCC1(F)F)Cc1nnc2CCOCCn21,423.15192,[M+FA]-,20.0,test,CS(=O)(=O)N(CCC1CCCC1(F)F)Cc1nnc2n1CCOCC2 +515142,CS(=O)(=O)N(CCC1CCCC1(F)F)Cc1nnc2CCOCCn21,423.15192,[M+FA]-,20.0,test,CS(=O)(=O)N(CCC1CCCC1(F)F)Cc1nnc2n1CCOCC2 +515143,CS(=O)(=O)N(CCC1CCCC1(F)F)Cc1nnc2CCOCCn21,423.15192,[M+FA]-,60.0,test,CS(=O)(=O)N(CCC1CCCC1(F)F)Cc1nnc2n1CCOCC2 +515144,CS(=O)(=O)N(CCC1CCCC1(F)F)Cc1nnc2CCOCCn21,423.15192,[M+FA]-,15.0,test,CS(=O)(=O)N(CCC1CCCC1(F)F)Cc1nnc2n1CCOCC2 +515145,CS(=O)(=O)N(CCC1CCCC1(F)F)Cc1nnc2CCOCCn21,423.15192,[M+FA]-,20.0,test,CS(=O)(=O)N(CCC1CCCC1(F)F)Cc1nnc2n1CCOCC2 +515146,CCC1CCCN(C(=O)CCc2cc(OC)no2)CC1,281.18597,[M+H]+,20.0,test,CCC1CCCN(C(=O)CCc2cc(OC)no2)CC1 +515147,CCC1CCCN(C(=O)CCc2cc(OC)no2)CC1,281.18597,[M+H]+,20.0,test,CCC1CCCN(C(=O)CCc2cc(OC)no2)CC1 +515148,CCC1CCCN(C(=O)CCc2cc(OC)no2)CC1,281.18597,[M+H]+,60.0,test,CCC1CCCN(C(=O)CCc2cc(OC)no2)CC1 +515149,CCC1CCCN(C(=O)CCc2cc(OC)no2)CC1,281.18597,[M+H]+,30.0,test,CCC1CCCN(C(=O)CCc2cc(OC)no2)CC1 +515150,CCC1CCCN(C(=O)CCc2cc(OC)no2)CC1,281.18597,[M+H]+,20.0,test,CCC1CCCN(C(=O)CCc2cc(OC)no2)CC1 +515151,CCC1CCCN(C(=O)CCc2cc(OC)no2)CC1,281.18597,[M+H]+,60.0,test,CCC1CCCN(C(=O)CCc2cc(OC)no2)CC1 +515152,CCC1CCCN(C(=O)CCc2cc(OC)no2)CC1,281.18597,[M+H]+,30.0,test,CCC1CCCN(C(=O)CCc2cc(OC)no2)CC1 +515153,CCC1CCCN(C(=O)CCc2cc(OC)no2)CC1,281.18597,[M+H]+,20.0,test,CCC1CCCN(C(=O)CCc2cc(OC)no2)CC1 +515154,CC(C)(O)C1CCN(Cc2noc3c2COCC3)CC1,263.17541,[M+H-H2O]+,20.0,test,CC(C)(O)C1CCN(Cc2noc3c2COCC3)CC1 +515155,CC(C)(O)C1CCN(Cc2noc3c2COCC3)CC1,263.17541,[M+H-H2O]+,20.0,test,CC(C)(O)C1CCN(Cc2noc3c2COCC3)CC1 +515156,CC(C)(O)C1CCN(Cc2noc3c2COCC3)CC1,263.17541,[M+H-H2O]+,60.0,test,CC(C)(O)C1CCN(Cc2noc3c2COCC3)CC1 +515157,CC(C)(O)C1CCN(Cc2noc3c2COCC3)CC1,263.17541,[M+H-H2O]+,30.0,test,CC(C)(O)C1CCN(Cc2noc3c2COCC3)CC1 +515158,CC(C)(O)C1CCN(Cc2noc3c2COCC3)CC1,263.17541,[M+H-H2O]+,20.0,test,CC(C)(O)C1CCN(Cc2noc3c2COCC3)CC1 +515159,CC(C)(O)C1CCN(Cc2noc3c2COCC3)CC1,281.18597,[M+H]+,20.0,test,CC(C)(O)C1CCN(Cc2noc3c2COCC3)CC1 +515160,CC(C)(O)C1CCN(Cc2noc3c2COCC3)CC1,281.18597,[M+H]+,20.0,test,CC(C)(O)C1CCN(Cc2noc3c2COCC3)CC1 +515161,CC(C)(O)C1CCN(Cc2noc3c2COCC3)CC1,281.18597,[M+H]+,30.0,test,CC(C)(O)C1CCN(Cc2noc3c2COCC3)CC1 +515162,CC(C)(O)C1CCN(Cc2noc3c2COCC3)CC1,281.18597,[M+H]+,60.0,test,CC(C)(O)C1CCN(Cc2noc3c2COCC3)CC1 +515163,CC(C)(O)C1CCN(Cc2noc3c2COCC3)CC1,281.18597,[M+H]+,15.0,test,CC(C)(O)C1CCN(Cc2noc3c2COCC3)CC1 +515164,CC(C)(O)C1CCN(Cc2noc3c2COCC3)CC1,281.18597,[M+H]+,20.0,test,CC(C)(O)C1CCN(Cc2noc3c2COCC3)CC1 +515165,CC(C)(O)C1CCN(Cc2noc3c2COCC3)CC1,281.18597,[M+H]+,60.0,test,CC(C)(O)C1CCN(Cc2noc3c2COCC3)CC1 +515166,CC(C)(O)C1CCN(Cc2noc3c2COCC3)CC1,281.18597,[M+H]+,20.0,test,CC(C)(O)C1CCN(Cc2noc3c2COCC3)CC1 +515167,CC1CC(C(=O)N2CCC(C3CCOC3)C2)CC(=O)N1,281.18597,[M+H]+,20.0,test,CC1CC(C(=O)N2CCC(C3CCOC3)C2)CC(=O)N1 +515168,CC1CC(C(=O)N2CCC(C3CCOC3)C2)CC(=O)N1,281.18597,[M+H]+,20.0,test,CC1CC(C(=O)N2CCC(C3CCOC3)C2)CC(=O)N1 +515169,CC1CC(C(=O)N2CCC(C3CCOC3)C2)CC(=O)N1,281.18597,[M+H]+,60.0,test,CC1CC(C(=O)N2CCC(C3CCOC3)C2)CC(=O)N1 +515170,CC1CC(C(=O)N2CCC(C3CCOC3)C2)CC(=O)N1,281.18597,[M+H]+,20.0,test,CC1CC(C(=O)N2CCC(C3CCOC3)C2)CC(=O)N1 +515171,CC1CC(C(=O)N2CCC(C3CCOC3)C2)CC(=O)N1,281.18597,[M+H]+,45.0,test,CC1CC(C(=O)N2CCC(C3CCOC3)C2)CC(=O)N1 +515172,C[C@]1(O)C[C@@H](O)[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21,393.14023,[M+FA]-,20.0,test,C[C@]1(O)C[C@@H](O)[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21 +515173,C[C@]1(O)C[C@@H](O)[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21,393.14023,[M+FA]-,20.0,test,C[C@]1(O)C[C@@H](O)[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21 +515174,C[C@]1(O)C[C@@H](O)[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21,393.14023,[M+FA]-,60.0,test,C[C@]1(O)C[C@@H](O)[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21 +515175,C[C@]1(O)C[C@@H](O)[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21,393.14023,[M+FA]-,30.0,test,C[C@]1(O)C[C@@H](O)[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21 +515176,C[C@]1(O)C[C@@H](O)[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21,393.14023,[M+FA]-,20.0,test,C[C@]1(O)C[C@@H](O)[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21 +515177,CC(C)(NS(C)(=O)=O)C(=O)NCC(c1cccs1)N1CCOCC1,374.12137,[M-H]-,20.0,test,CC(C)(NS(C)(=O)=O)C(=O)NCC(c1cccs1)N1CCOCC1 +515178,CC(C)(NS(C)(=O)=O)C(=O)NCC(c1cccs1)N1CCOCC1,374.12137,[M-H]-,20.0,test,CC(C)(NS(C)(=O)=O)C(=O)NCC(c1cccs1)N1CCOCC1 +515179,CC(C)(NS(C)(=O)=O)C(=O)NCC(c1cccs1)N1CCOCC1,374.12137,[M-H]-,60.0,test,CC(C)(NS(C)(=O)=O)C(=O)NCC(c1cccs1)N1CCOCC1 +515180,CC(C)(NS(C)(=O)=O)C(=O)NCC(c1cccs1)N1CCOCC1,374.12137,[M-H]-,20.0,test,CC(C)(NS(C)(=O)=O)C(=O)NCC(c1cccs1)N1CCOCC1 +515181,CC(C)(NS(C)(=O)=O)C(=O)NCC(c1cccs1)N1CCOCC1,374.12137,[M-H]-,45.0,test,CC(C)(NS(C)(=O)=O)C(=O)NCC(c1cccs1)N1CCOCC1 +515182,CC(C)(NS(C)(=O)=O)C(=O)NCC(c1cccs1)N1CCOCC1,374.12137,[M-H]-,60.0,test,CC(C)(NS(C)(=O)=O)C(=O)NCC(c1cccs1)N1CCOCC1 +515183,CC(C)(NS(C)(=O)=O)C(=O)NCC(c1cccs1)N1CCOCC1,374.12137,[M-H]-,20.0,test,CC(C)(NS(C)(=O)=O)C(=O)NCC(c1cccs1)N1CCOCC1 +515184,CC(C)(NS(C)(=O)=O)C(=O)NCC(c1cccs1)N1CCOCC1,374.12137,[M-H]-,45.0,test,CC(C)(NS(C)(=O)=O)C(=O)NCC(c1cccs1)N1CCOCC1 +515185,CC(C)(NS(C)(=O)=O)C(=O)NCC(c1cccs1)N1CCOCC1,410.09805,[M+Cl]-,20.0,test,CC(C)(NS(C)(=O)=O)C(=O)NCC(c1cccs1)N1CCOCC1 +515186,CC(C)(NS(C)(=O)=O)C(=O)NCC(c1cccs1)N1CCOCC1,410.09805,[M+Cl]-,20.0,test,CC(C)(NS(C)(=O)=O)C(=O)NCC(c1cccs1)N1CCOCC1 +515187,CC(C)(NS(C)(=O)=O)C(=O)NCC(c1cccs1)N1CCOCC1,410.09805,[M+Cl]-,60.0,test,CC(C)(NS(C)(=O)=O)C(=O)NCC(c1cccs1)N1CCOCC1 +515188,CC(C)(NS(C)(=O)=O)C(=O)NCC(c1cccs1)N1CCOCC1,410.09805,[M+Cl]-,15.0,test,CC(C)(NS(C)(=O)=O)C(=O)NCC(c1cccs1)N1CCOCC1 +515189,CC(C)(NS(C)(=O)=O)C(=O)NCC(c1cccs1)N1CCOCC1,410.09805,[M+Cl]-,20.0,test,CC(C)(NS(C)(=O)=O)C(=O)NCC(c1cccs1)N1CCOCC1 +515190,CC(C)(NS(C)(=O)=O)C(=O)NCC(c1cccs1)N1CCOCC1,376.13592,[M+H]+,20.0,test,CC(C)(NS(C)(=O)=O)C(=O)NCC(c1cccs1)N1CCOCC1 +515191,CC(C)(NS(C)(=O)=O)C(=O)NCC(c1cccs1)N1CCOCC1,376.13592,[M+H]+,20.0,test,CC(C)(NS(C)(=O)=O)C(=O)NCC(c1cccs1)N1CCOCC1 +515192,CC(C)(NS(C)(=O)=O)C(=O)NCC(c1cccs1)N1CCOCC1,376.13592,[M+H]+,60.0,test,CC(C)(NS(C)(=O)=O)C(=O)NCC(c1cccs1)N1CCOCC1 +515193,CC(C)(NS(C)(=O)=O)C(=O)NCC(c1cccs1)N1CCOCC1,376.13592,[M+H]+,30.0,test,CC(C)(NS(C)(=O)=O)C(=O)NCC(c1cccs1)N1CCOCC1 +515194,CC(C)(NS(C)(=O)=O)C(=O)NCC(c1cccs1)N1CCOCC1,376.13592,[M+H]+,20.0,test,CC(C)(NS(C)(=O)=O)C(=O)NCC(c1cccs1)N1CCOCC1 +515195,CC(C)(NS(C)(=O)=O)C(=O)NCC(c1cccs1)N1CCOCC1,376.13592,[M+H]+,60.0,test,CC(C)(NS(C)(=O)=O)C(=O)NCC(c1cccs1)N1CCOCC1 +515196,CC(C)(NS(C)(=O)=O)C(=O)NCC(c1cccs1)N1CCOCC1,376.13592,[M+H]+,30.0,test,CC(C)(NS(C)(=O)=O)C(=O)NCC(c1cccs1)N1CCOCC1 +515197,CC(C)(NS(C)(=O)=O)C(=O)NCC(c1cccs1)N1CCOCC1,376.13592,[M+H]+,20.0,test,CC(C)(NS(C)(=O)=O)C(=O)NCC(c1cccs1)N1CCOCC1 +515198,CC(C)Oc1ncnc(N2CCN(C3CCNC3)CC2)c1,292.21319,[M+H]+,20.0,test,CC(C)Oc1cc(N2CCN(C3CCNC3)CC2)ncn1 +515199,CC(C)Oc1ncnc(N2CCN(C3CCNC3)CC2)c1,292.21319,[M+H]+,20.0,test,CC(C)Oc1cc(N2CCN(C3CCNC3)CC2)ncn1 +515200,CC(C)Oc1ncnc(N2CCN(C3CCNC3)CC2)c1,292.21319,[M+H]+,60.0,test,CC(C)Oc1cc(N2CCN(C3CCNC3)CC2)ncn1 +515201,CC(C)Oc1ncnc(N2CCN(C3CCNC3)CC2)c1,292.21319,[M+H]+,30.0,test,CC(C)Oc1cc(N2CCN(C3CCNC3)CC2)ncn1 +515202,CC(C)Oc1ncnc(N2CCN(C3CCNC3)CC2)c1,292.21319,[M+H]+,20.0,test,CC(C)Oc1cc(N2CCN(C3CCNC3)CC2)ncn1 +515203,CC(C)Oc1ncnc(N2CCN(C3CCNC3)CC2)c1,292.21319,[M+H]+,60.0,test,CC(C)Oc1cc(N2CCN(C3CCNC3)CC2)ncn1 +515204,CC(C)Oc1ncnc(N2CCN(C3CCNC3)CC2)c1,292.21319,[M+H]+,30.0,test,CC(C)Oc1cc(N2CCN(C3CCNC3)CC2)ncn1 +515205,CC(C)Oc1ncnc(N2CCN(C3CCNC3)CC2)c1,292.21319,[M+H]+,20.0,test,CC(C)Oc1cc(N2CCN(C3CCNC3)CC2)ncn1 +515206,CCn1nc(C)c(C(=O)N2CCC3(CCCN3C)CC2)n1,292.21319,[M+H]+,20.0,test,CCn1nc(C)c(C(=O)N2CCC3(CCCN3C)CC2)n1 +515207,CCn1nc(C)c(C(=O)N2CCC3(CCCN3C)CC2)n1,292.21319,[M+H]+,20.0,test,CCn1nc(C)c(C(=O)N2CCC3(CCCN3C)CC2)n1 +515208,CCn1nc(C)c(C(=O)N2CCC3(CCCN3C)CC2)n1,292.21319,[M+H]+,60.0,test,CCn1nc(C)c(C(=O)N2CCC3(CCCN3C)CC2)n1 +515209,CCn1nc(C)c(C(=O)N2CCC3(CCCN3C)CC2)n1,292.21319,[M+H]+,20.0,test,CCn1nc(C)c(C(=O)N2CCC3(CCCN3C)CC2)n1 +515210,CCn1nc(C)c(C(=O)N2CCC3(CCCN3C)CC2)n1,292.21319,[M+H]+,45.0,test,CCn1nc(C)c(C(=O)N2CCC3(CCCN3C)CC2)n1 +515211,CCn1nc(C)c(C(=O)N2CCC3(CCCN3C)CC2)n1,292.21319,[M+H]+,60.0,test,CCn1nc(C)c(C(=O)N2CCC3(CCCN3C)CC2)n1 +515212,CCn1nc(C)c(C(=O)N2CCC3(CCCN3C)CC2)n1,292.21319,[M+H]+,20.0,test,CCn1nc(C)c(C(=O)N2CCC3(CCCN3C)CC2)n1 +515213,CCn1nc(C)c(C(=O)N2CCC3(CCCN3C)CC2)n1,292.21319,[M+H]+,45.0,test,CCn1nc(C)c(C(=O)N2CCC3(CCCN3C)CC2)n1 +515214,Cc1nc([C@@H]2CN(S(=O)(=O)N3CCCCC3)C[C@H]2C2CC2)n[nH]1,338.16562,[M-H]-,20.0,test,Cc1nc([C@@H]2CN(S(=O)(=O)N3CCCCC3)C[C@H]2C2CC2)n[nH]1 +515215,Cc1nc([C@@H]2CN(S(=O)(=O)N3CCCCC3)C[C@H]2C2CC2)n[nH]1,338.16562,[M-H]-,20.0,test,Cc1nc([C@@H]2CN(S(=O)(=O)N3CCCCC3)C[C@H]2C2CC2)n[nH]1 +515216,Cc1nc([C@@H]2CN(S(=O)(=O)N3CCCCC3)C[C@H]2C2CC2)n[nH]1,338.16562,[M-H]-,60.0,test,Cc1nc([C@@H]2CN(S(=O)(=O)N3CCCCC3)C[C@H]2C2CC2)n[nH]1 +515217,Cc1nc([C@@H]2CN(S(=O)(=O)N3CCCCC3)C[C@H]2C2CC2)n[nH]1,338.16562,[M-H]-,20.0,test,Cc1nc([C@@H]2CN(S(=O)(=O)N3CCCCC3)C[C@H]2C2CC2)n[nH]1 +515218,Cc1nc([C@@H]2CN(S(=O)(=O)N3CCCCC3)C[C@H]2C2CC2)n[nH]1,338.16562,[M-H]-,45.0,test,Cc1nc([C@@H]2CN(S(=O)(=O)N3CCCCC3)C[C@H]2C2CC2)n[nH]1 +515219,Cc1nc([C@@H]2CN(S(=O)(=O)N3CCCCC3)C[C@H]2C2CC2)n[nH]1,338.16562,[M-H]-,60.0,test,Cc1nc([C@@H]2CN(S(=O)(=O)N3CCCCC3)C[C@H]2C2CC2)n[nH]1 +515220,Cc1nc([C@@H]2CN(S(=O)(=O)N3CCCCC3)C[C@H]2C2CC2)n[nH]1,338.16562,[M-H]-,20.0,test,Cc1nc([C@@H]2CN(S(=O)(=O)N3CCCCC3)C[C@H]2C2CC2)n[nH]1 +515221,Cc1nc([C@@H]2CN(S(=O)(=O)N3CCCCC3)C[C@H]2C2CC2)n[nH]1,338.16562,[M-H]-,45.0,test,Cc1nc([C@@H]2CN(S(=O)(=O)N3CCCCC3)C[C@H]2C2CC2)n[nH]1 +515222,Cc1nc([C@@H]2CN(S(=O)(=O)N3CCCCC3)C[C@H]2C2CC2)n[nH]1,374.1423,[M+Cl]-,20.0,test,Cc1nc([C@@H]2CN(S(=O)(=O)N3CCCCC3)C[C@H]2C2CC2)n[nH]1 +515223,Cc1nc([C@@H]2CN(S(=O)(=O)N3CCCCC3)C[C@H]2C2CC2)n[nH]1,374.1423,[M+Cl]-,20.0,test,Cc1nc([C@@H]2CN(S(=O)(=O)N3CCCCC3)C[C@H]2C2CC2)n[nH]1 +515224,Cc1nc([C@@H]2CN(S(=O)(=O)N3CCCCC3)C[C@H]2C2CC2)n[nH]1,374.1423,[M+Cl]-,60.0,test,Cc1nc([C@@H]2CN(S(=O)(=O)N3CCCCC3)C[C@H]2C2CC2)n[nH]1 +515225,Cc1nc([C@@H]2CN(S(=O)(=O)N3CCCCC3)C[C@H]2C2CC2)n[nH]1,374.1423,[M+Cl]-,15.0,test,Cc1nc([C@@H]2CN(S(=O)(=O)N3CCCCC3)C[C@H]2C2CC2)n[nH]1 +515226,Cc1nc([C@@H]2CN(S(=O)(=O)N3CCCCC3)C[C@H]2C2CC2)n[nH]1,374.1423,[M+Cl]-,20.0,test,Cc1nc([C@@H]2CN(S(=O)(=O)N3CCCCC3)C[C@H]2C2CC2)n[nH]1 +515227,Cc1nc([C@@H]2CN(S(=O)(=O)N3CCCCC3)C[C@H]2C2CC2)n[nH]1,384.1711,[M+FA]-,20.0,test,Cc1nc([C@@H]2CN(S(=O)(=O)N3CCCCC3)C[C@H]2C2CC2)n[nH]1 +515228,Cc1nc([C@@H]2CN(S(=O)(=O)N3CCCCC3)C[C@H]2C2CC2)n[nH]1,384.1711,[M+FA]-,20.0,test,Cc1nc([C@@H]2CN(S(=O)(=O)N3CCCCC3)C[C@H]2C2CC2)n[nH]1 +515229,Cc1nc([C@@H]2CN(S(=O)(=O)N3CCCCC3)C[C@H]2C2CC2)n[nH]1,384.1711,[M+FA]-,60.0,test,Cc1nc([C@@H]2CN(S(=O)(=O)N3CCCCC3)C[C@H]2C2CC2)n[nH]1 +515230,Cc1nc([C@@H]2CN(S(=O)(=O)N3CCCCC3)C[C@H]2C2CC2)n[nH]1,384.1711,[M+FA]-,15.0,test,Cc1nc([C@@H]2CN(S(=O)(=O)N3CCCCC3)C[C@H]2C2CC2)n[nH]1 +515231,Cc1nc([C@@H]2CN(S(=O)(=O)N3CCCCC3)C[C@H]2C2CC2)n[nH]1,384.1711,[M+FA]-,20.0,test,Cc1nc([C@@H]2CN(S(=O)(=O)N3CCCCC3)C[C@H]2C2CC2)n[nH]1 +515232,Cc1nc([C@@H]2CN(S(=O)(=O)N3CCCCC3)C[C@H]2C2CC2)n[nH]1,340.18017,[M+H]+,20.0,test,Cc1nc([C@@H]2CN(S(=O)(=O)N3CCCCC3)C[C@H]2C2CC2)n[nH]1 +515233,Cc1nc([C@@H]2CN(S(=O)(=O)N3CCCCC3)C[C@H]2C2CC2)n[nH]1,340.18017,[M+H]+,20.0,test,Cc1nc([C@@H]2CN(S(=O)(=O)N3CCCCC3)C[C@H]2C2CC2)n[nH]1 +515234,Cc1nc([C@@H]2CN(S(=O)(=O)N3CCCCC3)C[C@H]2C2CC2)n[nH]1,340.18017,[M+H]+,60.0,test,Cc1nc([C@@H]2CN(S(=O)(=O)N3CCCCC3)C[C@H]2C2CC2)n[nH]1 +515235,Cc1nc([C@@H]2CN(S(=O)(=O)N3CCCCC3)C[C@H]2C2CC2)n[nH]1,340.18017,[M+H]+,30.0,test,Cc1nc([C@@H]2CN(S(=O)(=O)N3CCCCC3)C[C@H]2C2CC2)n[nH]1 +515236,Cc1nc([C@@H]2CN(S(=O)(=O)N3CCCCC3)C[C@H]2C2CC2)n[nH]1,340.18017,[M+H]+,20.0,test,Cc1nc([C@@H]2CN(S(=O)(=O)N3CCCCC3)C[C@H]2C2CC2)n[nH]1 +515237,Cc1nc([C@@H]2CN(S(=O)(=O)N3CCCCC3)C[C@H]2C2CC2)n[nH]1,340.18017,[M+H]+,60.0,test,Cc1nc([C@@H]2CN(S(=O)(=O)N3CCCCC3)C[C@H]2C2CC2)n[nH]1 +515238,Cc1nc([C@@H]2CN(S(=O)(=O)N3CCCCC3)C[C@H]2C2CC2)n[nH]1,340.18017,[M+H]+,30.0,test,Cc1nc([C@@H]2CN(S(=O)(=O)N3CCCCC3)C[C@H]2C2CC2)n[nH]1 +515239,Cc1nc([C@@H]2CN(S(=O)(=O)N3CCCCC3)C[C@H]2C2CC2)n[nH]1,340.18017,[M+H]+,20.0,test,Cc1nc([C@@H]2CN(S(=O)(=O)N3CCCCC3)C[C@H]2C2CC2)n[nH]1 +515240,C1CN(c2nc(N3CCOCC3)nc(N3CCOCC3)n2)CCN1,336.21425,[M+H]+,20.0,test,C1CN(c2nc(N3CCOCC3)nc(N3CCOCC3)n2)CCN1 +515241,C1CN(c2nc(N3CCOCC3)nc(N3CCOCC3)n2)CCN1,336.21425,[M+H]+,20.0,test,C1CN(c2nc(N3CCOCC3)nc(N3CCOCC3)n2)CCN1 +515242,C1CN(c2nc(N3CCOCC3)nc(N3CCOCC3)n2)CCN1,336.21425,[M+H]+,60.0,test,C1CN(c2nc(N3CCOCC3)nc(N3CCOCC3)n2)CCN1 +515243,C1CN(c2nc(N3CCOCC3)nc(N3CCOCC3)n2)CCN1,336.21425,[M+H]+,20.0,test,C1CN(c2nc(N3CCOCC3)nc(N3CCOCC3)n2)CCN1 +515244,C1CN(c2nc(N3CCOCC3)nc(N3CCOCC3)n2)CCN1,336.21425,[M+H]+,60.0,test,C1CN(c2nc(N3CCOCC3)nc(N3CCOCC3)n2)CCN1 +515245,O=C(NC1CCOC1)NC1CCC2CCCCC2C1,311.19763,[M+FA]-,20.0,test,O=C(NC1CCOC1)NC1CCC2CCCCC2C1 +515246,O=C(NC1CCOC1)NC1CCC2CCCCC2C1,311.19763,[M+FA]-,60.0,test,O=C(NC1CCOC1)NC1CCC2CCCCC2C1 +515247,O=C(NC1CCOC1)NC1CCC2CCCCC2C1,311.19763,[M+FA]-,15.0,test,O=C(NC1CCOC1)NC1CCC2CCCCC2C1 +515248,O=C(NC1CCOC1)NC1CCC2CCCCC2C1,311.19763,[M+FA]-,20.0,test,O=C(NC1CCOC1)NC1CCC2CCCCC2C1 +515249,O=C(NC1CCOC1)NC1CCC2CCCCC2C1,267.2067,[M+H]+,20.0,test,O=C(NC1CCOC1)NC1CCC2CCCCC2C1 +515250,O=C(NC1CCOC1)NC1CCC2CCCCC2C1,267.2067,[M+H]+,20.0,test,O=C(NC1CCOC1)NC1CCC2CCCCC2C1 +515251,O=C(NC1CCOC1)NC1CCC2CCCCC2C1,267.2067,[M+H]+,30.0,test,O=C(NC1CCOC1)NC1CCC2CCCCC2C1 +515252,O=C(NC1CCOC1)NC1CCC2CCCCC2C1,267.2067,[M+H]+,60.0,test,O=C(NC1CCOC1)NC1CCC2CCCCC2C1 +515253,O=C(NC1CCOC1)NC1CCC2CCCCC2C1,267.2067,[M+H]+,20.0,test,O=C(NC1CCOC1)NC1CCC2CCCCC2C1 +515254,O=C(NC1CCOC1)NC1CCC2CCCCC2C1,267.2067,[M+H]+,45.0,test,O=C(NC1CCOC1)NC1CCC2CCCCC2C1 +515255,O=C(NC1CCOC1)NC1CCC2CCCCC2C1,267.2067,[M+H]+,60.0,test,O=C(NC1CCOC1)NC1CCC2CCCCC2C1 +515256,O=C(NC1CCOC1)NC1CCC2CCCCC2C1,267.2067,[M+H]+,20.0,test,O=C(NC1CCOC1)NC1CCC2CCCCC2C1 +515257,CC1(C)CN(C(=O)NCC2=CCCCC2)CCC1O,267.2067,[M+H]+,20.0,test,CC1(C)CN(C(=O)NCC2=CCCCC2)CCC1O +515258,CC1(C)CN(C(=O)NCC2=CCCCC2)CCC1O,267.2067,[M+H]+,20.0,test,CC1(C)CN(C(=O)NCC2=CCCCC2)CCC1O +515259,CC1(C)CN(C(=O)NCC2=CCCCC2)CCC1O,267.2067,[M+H]+,60.0,test,CC1(C)CN(C(=O)NCC2=CCCCC2)CCC1O +515260,CC1(C)CN(C(=O)NCC2=CCCCC2)CCC1O,267.2067,[M+H]+,30.0,test,CC1(C)CN(C(=O)NCC2=CCCCC2)CCC1O +515261,CC1(C)CN(C(=O)NCC2=CCCCC2)CCC1O,267.2067,[M+H]+,20.0,test,CC1(C)CN(C(=O)NCC2=CCCCC2)CCC1O +515262,CC1(C)CN(C(=O)NCC2=CCCCC2)CCC1O,267.2067,[M+H]+,60.0,test,CC1(C)CN(C(=O)NCC2=CCCCC2)CCC1O +515263,CC1(C)CN(C(=O)NCC2=CCCCC2)CCC1O,267.2067,[M+H]+,30.0,test,CC1(C)CN(C(=O)NCC2=CCCCC2)CCC1O +515264,CC1(C)CN(C(=O)NCC2=CCCCC2)CCC1O,267.2067,[M+H]+,20.0,test,CC1(C)CN(C(=O)NCC2=CCCCC2)CCC1O +515265,CC(C)[C@H]1COC(C(C)(C)C2=N[C@@H](C(C)C)CO2)=N1,267.2067,[M+H]+,20.0,test,CC(C)[C@H]1COC(C(C)(C)C2=N[C@@H](C(C)C)CO2)=N1 +515266,CC(C)[C@H]1COC(C(C)(C)C2=N[C@@H](C(C)C)CO2)=N1,267.2067,[M+H]+,20.0,test,CC(C)[C@H]1COC(C(C)(C)C2=N[C@@H](C(C)C)CO2)=N1 +515267,CC(C)[C@H]1COC(C(C)(C)C2=N[C@@H](C(C)C)CO2)=N1,267.2067,[M+H]+,30.0,test,CC(C)[C@H]1COC(C(C)(C)C2=N[C@@H](C(C)C)CO2)=N1 +515268,CC(C)[C@H]1COC(C(C)(C)C2=N[C@@H](C(C)C)CO2)=N1,267.2067,[M+H]+,60.0,test,CC(C)[C@H]1COC(C(C)(C)C2=N[C@@H](C(C)C)CO2)=N1 +515269,CC(C)[C@H]1COC(C(C)(C)C2=N[C@@H](C(C)C)CO2)=N1,267.2067,[M+H]+,20.0,test,CC(C)[C@H]1COC(C(C)(C)C2=N[C@@H](C(C)C)CO2)=N1 +515270,CC(C)[C@H]1COC(C(C)(C)C2=N[C@@H](C(C)C)CO2)=N1,267.2067,[M+H]+,45.0,test,CC(C)[C@H]1COC(C(C)(C)C2=N[C@@H](C(C)C)CO2)=N1 +515271,CC(C)[C@H]1COC(C(C)(C)C2=N[C@@H](C(C)C)CO2)=N1,267.2067,[M+H]+,20.0,test,CC(C)[C@H]1COC(C(C)(C)C2=N[C@@H](C(C)C)CO2)=N1 +515272,CC(C)[C@H]1COC(C(C)(C)C2=N[C@@H](C(C)C)CO2)=N1,267.2067,[M+H]+,60.0,test,CC(C)[C@H]1COC(C(C)(C)C2=N[C@@H](C(C)C)CO2)=N1 +515273,O=C(C1CCCC1)N1CCN(CC(O)C2CC2)CC1,249.19614,[M+H-H2O]+,20.0,test,O=C(C1CCCC1)N1CCN(CC(O)C2CC2)CC1 +515274,O=C(C1CCCC1)N1CCN(CC(O)C2CC2)CC1,249.19614,[M+H-H2O]+,20.0,test,O=C(C1CCCC1)N1CCN(CC(O)C2CC2)CC1 +515275,O=C(C1CCCC1)N1CCN(CC(O)C2CC2)CC1,249.19614,[M+H-H2O]+,45.0,test,O=C(C1CCCC1)N1CCN(CC(O)C2CC2)CC1 +515276,O=C(C1CCCC1)N1CCN(CC(O)C2CC2)CC1,249.19614,[M+H-H2O]+,60.0,test,O=C(C1CCCC1)N1CCN(CC(O)C2CC2)CC1 +515277,O=C(C1CCCC1)N1CCN(CC(O)C2CC2)CC1,249.19614,[M+H-H2O]+,20.0,test,O=C(C1CCCC1)N1CCN(CC(O)C2CC2)CC1 +515278,O=C(C1CCCC1)N1CCN(CC(O)C2CC2)CC1,267.2067,[M+H]+,20.0,test,O=C(C1CCCC1)N1CCN(CC(O)C2CC2)CC1 +515279,O=C(C1CCCC1)N1CCN(CC(O)C2CC2)CC1,267.2067,[M+H]+,20.0,test,O=C(C1CCCC1)N1CCN(CC(O)C2CC2)CC1 +515280,O=C(C1CCCC1)N1CCN(CC(O)C2CC2)CC1,267.2067,[M+H]+,60.0,test,O=C(C1CCCC1)N1CCN(CC(O)C2CC2)CC1 +515281,O=C(C1CCCC1)N1CCN(CC(O)C2CC2)CC1,267.2067,[M+H]+,30.0,test,O=C(C1CCCC1)N1CCN(CC(O)C2CC2)CC1 +515282,O=C(C1CCCC1)N1CCN(CC(O)C2CC2)CC1,267.2067,[M+H]+,20.0,test,O=C(C1CCCC1)N1CCN(CC(O)C2CC2)CC1 +515283,O=C(C1CCCC1)N1CCN(CC(O)C2CC2)CC1,267.2067,[M+H]+,30.0,test,O=C(C1CCCC1)N1CCN(CC(O)C2CC2)CC1 +515284,O=C(C1CCCC1)N1CCN(CC(O)C2CC2)CC1,267.2067,[M+H]+,20.0,test,O=C(C1CCCC1)N1CCN(CC(O)C2CC2)CC1 +515285,O=C(C1CCCC1)N1CCN(CC(O)C2CC2)CC1,267.2067,[M+H]+,60.0,test,O=C(C1CCCC1)N1CCN(CC(O)C2CC2)CC1 +515286,CC(C)[C@@H]1COC(C(C)(C)C2=N[C@H](C(C)C)CO2)=N1,267.2067,[M+H]+,20.0,test,CC(C)[C@@H]1COC(C(C)(C)C2=N[C@H](C(C)C)CO2)=N1 +515287,CC(C)[C@@H]1COC(C(C)(C)C2=N[C@H](C(C)C)CO2)=N1,267.2067,[M+H]+,20.0,test,CC(C)[C@@H]1COC(C(C)(C)C2=N[C@H](C(C)C)CO2)=N1 +515288,CC(C)[C@@H]1COC(C(C)(C)C2=N[C@H](C(C)C)CO2)=N1,267.2067,[M+H]+,45.0,test,CC(C)[C@@H]1COC(C(C)(C)C2=N[C@H](C(C)C)CO2)=N1 +515289,CC(C)[C@@H]1COC(C(C)(C)C2=N[C@H](C(C)C)CO2)=N1,267.2067,[M+H]+,60.0,test,CC(C)[C@@H]1COC(C(C)(C)C2=N[C@H](C(C)C)CO2)=N1 +515290,CC(C)[C@@H]1COC(C(C)(C)C2=N[C@H](C(C)C)CO2)=N1,267.2067,[M+H]+,20.0,test,CC(C)[C@@H]1COC(C(C)(C)C2=N[C@H](C(C)C)CO2)=N1 +515291,C=CCn1c(CS(C)(=O)=O)nnc1N1CCC(C(C)(C)C)C1,327.18492,[M+H]+,20.0,test,C=CCn1c(CS(C)(=O)=O)nnc1N1CCC(C(C)(C)C)C1 +515292,C=CCn1c(CS(C)(=O)=O)nnc1N1CCC(C(C)(C)C)C1,327.18492,[M+H]+,20.0,test,C=CCn1c(CS(C)(=O)=O)nnc1N1CCC(C(C)(C)C)C1 +515293,C=CCn1c(CS(C)(=O)=O)nnc1N1CCC(C(C)(C)C)C1,327.18492,[M+H]+,60.0,test,C=CCn1c(CS(C)(=O)=O)nnc1N1CCC(C(C)(C)C)C1 +515294,C=CCn1c(CS(C)(=O)=O)nnc1N1CCC(C(C)(C)C)C1,327.18492,[M+H]+,20.0,test,C=CCn1c(CS(C)(=O)=O)nnc1N1CCC(C(C)(C)C)C1 +515295,C=CCn1c(CS(C)(=O)=O)nnc1N1CCC(C(C)(C)C)C1,327.18492,[M+H]+,45.0,test,C=CCn1c(CS(C)(=O)=O)nnc1N1CCC(C(C)(C)C)C1 +515296,C=CCn1c(CS(C)(=O)=O)nnc1N1CCC(C(C)(C)C)C1,327.18492,[M+H]+,60.0,test,C=CCn1c(CS(C)(=O)=O)nnc1N1CCC(C(C)(C)C)C1 +515297,C=CCn1c(CS(C)(=O)=O)nnc1N1CCC(C(C)(C)C)C1,327.18492,[M+H]+,20.0,test,C=CCn1c(CS(C)(=O)=O)nnc1N1CCC(C(C)(C)C)C1 +515298,C=CCn1c(CS(C)(=O)=O)nnc1N1CCC(C(C)(C)C)C1,327.18492,[M+H]+,45.0,test,C=CCn1c(CS(C)(=O)=O)nnc1N1CCC(C(C)(C)C)C1 +515299,CCN(CC)C(=O)C(C)N(C#N)c1nc(N(C)C)nc(N(C)C)n1,335.23023,[M+H]+,20.0,test,CCN(CC)C(=O)C(C)N(C#N)c1nc(N(C)C)nc(N(C)C)n1 +515300,CCN(CC)C(=O)C(C)N(C#N)c1nc(N(C)C)nc(N(C)C)n1,335.23023,[M+H]+,20.0,test,CCN(CC)C(=O)C(C)N(C#N)c1nc(N(C)C)nc(N(C)C)n1 +515301,CCN(CC)C(=O)C(C)N(C#N)c1nc(N(C)C)nc(N(C)C)n1,335.23023,[M+H]+,60.0,test,CCN(CC)C(=O)C(C)N(C#N)c1nc(N(C)C)nc(N(C)C)n1 +515302,CCN(CC)C(=O)C(C)N(C#N)c1nc(N(C)C)nc(N(C)C)n1,335.23023,[M+H]+,30.0,test,CCN(CC)C(=O)C(C)N(C#N)c1nc(N(C)C)nc(N(C)C)n1 +515303,CCN(CC)C(=O)C(C)N(C#N)c1nc(N(C)C)nc(N(C)C)n1,335.23023,[M+H]+,20.0,test,CCN(CC)C(=O)C(C)N(C#N)c1nc(N(C)C)nc(N(C)C)n1 +515304,CCN(CC)C(=O)C(C)N(C#N)c1nc(N(C)C)nc(N(C)C)n1,335.23023,[M+H]+,20.0,test,CCN(CC)C(=O)C(C)N(C#N)c1nc(N(C)C)nc(N(C)C)n1 +515305,CCN(CC)C(=O)C(C)N(C#N)c1nc(N(C)C)nc(N(C)C)n1,335.23023,[M+H]+,20.0,test,CCN(CC)C(=O)C(C)N(C#N)c1nc(N(C)C)nc(N(C)C)n1 +515306,CCN(CC)C(=O)C(C)N(C#N)c1nc(N(C)C)nc(N(C)C)n1,335.23023,[M+H]+,60.0,test,CCN(CC)C(=O)C(C)N(C#N)c1nc(N(C)C)nc(N(C)C)n1 +515307,CCN(CC)C(=O)C(C)N(C#N)c1nc(N(C)C)nc(N(C)C)n1,335.23023,[M+H]+,30.0,test,CCN(CC)C(=O)C(C)N(C#N)c1nc(N(C)C)nc(N(C)C)n1 +515308,CCN(CC)C(=O)C(C)N(C#N)c1nc(N(C)C)nc(N(C)C)n1,335.23023,[M+H]+,20.0,test,CCN(CC)C(=O)C(C)N(C#N)c1nc(N(C)C)nc(N(C)C)n1 +515309,CCN(CC)C(=O)C(C)N(C#N)c1nc(N(C)C)nc(N(C)C)n1,335.23023,[M+H]+,20.0,test,CCN(CC)C(=O)C(C)N(C#N)c1nc(N(C)C)nc(N(C)C)n1 +515310,CCN(CC)C(=O)C(C)N(C#N)c1nc(N(C)C)nc(N(C)C)n1,335.23023,[M+H]+,30.0,test,CCN(CC)C(=O)C(C)N(C#N)c1nc(N(C)C)nc(N(C)C)n1 +515311,CCN(CC)C(=O)C(C)N(C#N)c1nc(N(C)C)nc(N(C)C)n1,335.23023,[M+H]+,60.0,test,CCN(CC)C(=O)C(C)N(C#N)c1nc(N(C)C)nc(N(C)C)n1 +515312,CCN(CC)C(=O)C(C)N(C#N)c1nc(N(C)C)nc(N(C)C)n1,357.21218,[M+Na]+,20.0,test,CCN(CC)C(=O)C(C)N(C#N)c1nc(N(C)C)nc(N(C)C)n1 +515313,CCN(CC)C(=O)C(C)N(C#N)c1nc(N(C)C)nc(N(C)C)n1,357.21218,[M+Na]+,45.0,test,CCN(CC)C(=O)C(C)N(C#N)c1nc(N(C)C)nc(N(C)C)n1 +515314,CCN(CC)C(=O)C(C)N(C#N)c1nc(N(C)C)nc(N(C)C)n1,357.21218,[M+Na]+,60.0,test,CCN(CC)C(=O)C(C)N(C#N)c1nc(N(C)C)nc(N(C)C)n1 +515315,CCN(CC)C(=O)C(C)N(C#N)c1nc(N(C)C)nc(N(C)C)n1,357.21218,[M+Na]+,20.0,test,CCN(CC)C(=O)C(C)N(C#N)c1nc(N(C)C)nc(N(C)C)n1 +515316,CC1=CCC2C(C)(CO)CCCC2(CO)C1CO,299.1864,[M+FA]-,20.0,test,CC1=CCC2C(C)(CO)CCCC2(CO)C1CO +515317,CC1=CCC2C(C)(CO)CCCC2(CO)C1CO,299.1864,[M+FA]-,60.0,test,CC1=CCC2C(C)(CO)CCCC2(CO)C1CO +515318,CC1=CCC2C(C)(CO)CCCC2(CO)C1CO,299.1864,[M+FA]-,15.0,test,CC1=CCC2C(C)(CO)CCCC2(CO)C1CO +515319,CC1=CCC2C(C)(CO)CCCC2(CO)C1CO,299.1864,[M+FA]-,20.0,test,CC1=CCC2C(C)(CO)CCCC2(CO)C1CO +515320,CC1=C[C@H](O)[C@H]2C(C)(C)CCC[C@]2(C)[C@@]1(O)CO,299.1864,[M+FA]-,20.0,test,CC1=C[C@H](O)[C@H]2C(C)(C)CCC[C@]2(C)[C@@]1(O)CO +515321,CC1=C[C@H](O)[C@H]2C(C)(C)CCC[C@]2(C)[C@@]1(O)CO,299.1864,[M+FA]-,60.0,test,CC1=C[C@H](O)[C@H]2C(C)(C)CCC[C@]2(C)[C@@]1(O)CO +515322,CC1=C[C@H](O)[C@H]2C(C)(C)CCC[C@]2(C)[C@@]1(O)CO,299.1864,[M+FA]-,15.0,test,CC1=C[C@H](O)[C@H]2C(C)(C)CCC[C@]2(C)[C@@]1(O)CO +515323,CC1=C[C@H](O)[C@H]2C(C)(C)CCC[C@]2(C)[C@@]1(O)CO,299.1864,[M+FA]-,20.0,test,CC1=C[C@H](O)[C@H]2C(C)(C)CCC[C@]2(C)[C@@]1(O)CO +515324,CC1=C(CO)C2(C)CCCC(C)(C)C2C(O)C1O,299.1864,[M+FA]-,20.0,test,CC1=C(CO)C2(C)CCCC(C)(C)C2C(O)C1O +515325,CC1=C(CO)C2(C)CCCC(C)(C)C2C(O)C1O,299.1864,[M+FA]-,60.0,test,CC1=C(CO)C2(C)CCCC(C)(C)C2C(O)C1O +515326,CC1=C(CO)C2(C)CCCC(C)(C)C2C(O)C1O,299.1864,[M+FA]-,15.0,test,CC1=C(CO)C2(C)CCCC(C)(C)C2C(O)C1O +515327,CC1=C(CO)C2(C)CCCC(C)(C)C2C(O)C1O,299.1864,[M+FA]-,20.0,test,CC1=C(CO)C2(C)CCCC(C)(C)C2C(O)C1O +515328,CC1=CCC2C(C)(CO)CCCC2(CO)C1CO,255.19547,[M+H]+,20.0,test,CC1=CCC2C(C)(CO)CCCC2(CO)C1CO +515329,CC1=CCC2C(C)(CO)CCCC2(CO)C1CO,255.19547,[M+H]+,20.0,test,CC1=CCC2C(C)(CO)CCCC2(CO)C1CO +515330,CC1=CCC2C(C)(CO)CCCC2(CO)C1CO,255.19547,[M+H]+,60.0,test,CC1=CCC2C(C)(CO)CCCC2(CO)C1CO +515331,CC1=CCC2C(C)(CO)CCCC2(CO)C1CO,255.19547,[M+H]+,15.0,test,CC1=CCC2C(C)(CO)CCCC2(CO)C1CO +515332,CC1=CCC2C(C)(CO)CCCC2(CO)C1CO,255.19547,[M+H]+,20.0,test,CC1=CCC2C(C)(CO)CCCC2(CO)C1CO +515333,CCN(C(=O)Cn1nnnc1C(C)(C)C)C1CCCCC1,294.22884,[M+H]+,30.0,test,CCN(C(=O)Cn1nnnc1C(C)(C)C)C1CCCCC1 +515334,CCN(C(=O)Cn1nnnc1C(C)(C)C)C1CCCCC1,294.22884,[M+H]+,30.0,test,CCN(C(=O)Cn1nnnc1C(C)(C)C)C1CCCCC1 +515335,CCN(C(=O)Cn1nnnc1C(C)(C)C)C1CCCCC1,294.22884,[M+H]+,20.0,test,CCN(C(=O)Cn1nnnc1C(C)(C)C)C1CCCCC1 +515336,CCN(C(=O)Cn1nnnc1C(C)(C)C)C1CCCCC1,294.22884,[M+H]+,60.0,test,CCN(C(=O)Cn1nnnc1C(C)(C)C)C1CCCCC1 +515337,CCN(C(=O)Cn1nnnc1C(C)(C)C)C1CCCCC1,294.22884,[M+H]+,30.0,test,CCN(C(=O)Cn1nnnc1C(C)(C)C)C1CCCCC1 +515338,CCN(C(=O)Cn1nnnc1C(C)(C)C)C1CCCCC1,294.22884,[M+H]+,20.0,test,CCN(C(=O)Cn1nnnc1C(C)(C)C)C1CCCCC1 +515339,CCN(C(=O)Cn1nnnc1C(C)(C)C)C1CCCCC1,294.22884,[M+H]+,60.0,test,CCN(C(=O)Cn1nnnc1C(C)(C)C)C1CCCCC1 +515340,CCN(C(=O)Cn1nnnc1C(C)(C)C)C1CCCCC1,294.22884,[M+H]+,30.0,test,CCN(C(=O)Cn1nnnc1C(C)(C)C)C1CCCCC1 +515341,CC(C)(C(=O)NCC1CCC(CN)CC1)n1ccc(N)n1,294.22884,[M+H]+,20.0,test,CC(C)(C(=O)NCC1CCC(CN)CC1)n1ccc(N)n1 +515342,CC(C)(C(=O)NCC1CCC(CN)CC1)n1ccc(N)n1,294.22884,[M+H]+,20.0,test,CC(C)(C(=O)NCC1CCC(CN)CC1)n1ccc(N)n1 +515343,CC(C)(C(=O)NCC1CCC(CN)CC1)n1ccc(N)n1,294.22884,[M+H]+,60.0,test,CC(C)(C(=O)NCC1CCC(CN)CC1)n1ccc(N)n1 +515344,CC(C)(C(=O)NCC1CCC(CN)CC1)n1ccc(N)n1,294.22884,[M+H]+,30.0,test,CC(C)(C(=O)NCC1CCC(CN)CC1)n1ccc(N)n1 +515345,CC(C)(C(=O)NCC1CCC(CN)CC1)n1ccc(N)n1,294.22884,[M+H]+,20.0,test,CC(C)(C(=O)NCC1CCC(CN)CC1)n1ccc(N)n1 +515346,CCN(CC)C(=O)CN1CCN(c2nccn2CC)CC1,294.22884,[M+H]+,20.0,test,CCN(CC)C(=O)CN1CCN(c2nccn2CC)CC1 +515347,CCN(CC)C(=O)CN1CCN(c2nccn2CC)CC1,294.22884,[M+H]+,20.0,test,CCN(CC)C(=O)CN1CCN(c2nccn2CC)CC1 +515348,CCN(CC)C(=O)CN1CCN(c2nccn2CC)CC1,294.22884,[M+H]+,45.0,test,CCN(CC)C(=O)CN1CCN(c2nccn2CC)CC1 +515349,CCN(CC)C(=O)CN1CCN(c2nccn2CC)CC1,294.22884,[M+H]+,60.0,test,CCN(CC)C(=O)CN1CCN(c2nccn2CC)CC1 +515350,CCN(CC)C(=O)CN1CCN(c2nccn2CC)CC1,294.22884,[M+H]+,20.0,test,CCN(CC)C(=O)CN1CCN(c2nccn2CC)CC1 +515351,CCN(CC)C(=O)CN1CCN(c2nccn2CC)CC1,294.22884,[M+H]+,45.0,test,CCN(CC)C(=O)CN1CCN(c2nccn2CC)CC1 +515352,CCN(CC)C(=O)CN1CCN(c2nccn2CC)CC1,294.22884,[M+H]+,60.0,test,CCN(CC)C(=O)CN1CCN(c2nccn2CC)CC1 +515353,CCN(CC)C(=O)CN1CCN(c2nccn2CC)CC1,294.22884,[M+H]+,20.0,test,CCN(CC)C(=O)CN1CCN(c2nccn2CC)CC1 +515354,CC(NC(=O)CC1(O)CCCCC1)C1CCOCC1,314.1973,[M+FA]-,20.0,test,CC(NC(=O)CC1(O)CCCCC1)C1CCOCC1 +515355,CC(NC(=O)CC1(O)CCCCC1)C1CCOCC1,314.1973,[M+FA]-,20.0,test,CC(NC(=O)CC1(O)CCCCC1)C1CCOCC1 +515356,CC(NC(=O)CC1(O)CCCCC1)C1CCOCC1,314.1973,[M+FA]-,60.0,test,CC(NC(=O)CC1(O)CCCCC1)C1CCOCC1 +515357,CC(NC(=O)CC1(O)CCCCC1)C1CCOCC1,314.1973,[M+FA]-,15.0,test,CC(NC(=O)CC1(O)CCCCC1)C1CCOCC1 +515358,CC(NC(=O)CC1(O)CCCCC1)C1CCOCC1,314.1973,[M+FA]-,20.0,test,CC(NC(=O)CC1(O)CCCCC1)C1CCOCC1 +515359,CC(NC(=O)CC1(O)CCCCC1)C1CCOCC1,252.19581,[M+H-H2O]+,20.0,test,CC(NC(=O)CC1(O)CCCCC1)C1CCOCC1 +515360,CC(NC(=O)CC1(O)CCCCC1)C1CCOCC1,252.19581,[M+H-H2O]+,20.0,test,CC(NC(=O)CC1(O)CCCCC1)C1CCOCC1 +515361,CC(NC(=O)CC1(O)CCCCC1)C1CCOCC1,252.19581,[M+H-H2O]+,60.0,test,CC(NC(=O)CC1(O)CCCCC1)C1CCOCC1 +515362,CC(NC(=O)CC1(O)CCCCC1)C1CCOCC1,252.19581,[M+H-H2O]+,30.0,test,CC(NC(=O)CC1(O)CCCCC1)C1CCOCC1 +515363,CC(NC(=O)CC1(O)CCCCC1)C1CCOCC1,252.19581,[M+H-H2O]+,20.0,test,CC(NC(=O)CC1(O)CCCCC1)C1CCOCC1 +515364,CC(NC(=O)CC1(O)CCCCC1)C1CCOCC1,252.19581,[M+H-H2O]+,60.0,test,CC(NC(=O)CC1(O)CCCCC1)C1CCOCC1 +515365,CC(NC(=O)CC1(O)CCCCC1)C1CCOCC1,252.19581,[M+H-H2O]+,30.0,test,CC(NC(=O)CC1(O)CCCCC1)C1CCOCC1 +515366,CC(NC(=O)CC1(O)CCCCC1)C1CCOCC1,252.19581,[M+H-H2O]+,20.0,test,CC(NC(=O)CC1(O)CCCCC1)C1CCOCC1 +515367,CC(NC(=O)CC1(O)CCCCC1)C1CCOCC1,270.20637,[M+H]+,20.0,test,CC(NC(=O)CC1(O)CCCCC1)C1CCOCC1 +515368,CC(NC(=O)CC1(O)CCCCC1)C1CCOCC1,270.20637,[M+H]+,20.0,test,CC(NC(=O)CC1(O)CCCCC1)C1CCOCC1 +515369,CC(NC(=O)CC1(O)CCCCC1)C1CCOCC1,270.20637,[M+H]+,60.0,test,CC(NC(=O)CC1(O)CCCCC1)C1CCOCC1 +515370,CC(NC(=O)CC1(O)CCCCC1)C1CCOCC1,270.20637,[M+H]+,15.0,test,CC(NC(=O)CC1(O)CCCCC1)C1CCOCC1 +515371,CC(NC(=O)CC1(O)CCCCC1)C1CCOCC1,270.20637,[M+H]+,20.0,test,CC(NC(=O)CC1(O)CCCCC1)C1CCOCC1 +515372,CC(C)(C)OC(=O)N[C@H](CCC1CCCCC1)C(=O)O,284.18673,[M-H]-,20.0,test,CC(C)(C)OC(=O)N[C@H](CCC1CCCCC1)C(=O)O +515373,CC(C)(C)OC(=O)N[C@H](CCC1CCCCC1)C(=O)O,284.18673,[M-H]-,20.0,test,CC(C)(C)OC(=O)N[C@H](CCC1CCCCC1)C(=O)O +515374,CC(C)(C)OC(=O)N[C@H](CCC1CCCCC1)C(=O)O,284.18673,[M-H]-,60.0,test,CC(C)(C)OC(=O)N[C@H](CCC1CCCCC1)C(=O)O +515375,CC(C)(C)OC(=O)N[C@H](CCC1CCCCC1)C(=O)O,284.18673,[M-H]-,15.0,test,CC(C)(C)OC(=O)N[C@H](CCC1CCCCC1)C(=O)O +515376,CC(C)(C)OC(=O)N[C@H](CCC1CCCCC1)C(=O)O,284.18673,[M-H]-,20.0,test,CC(C)(C)OC(=O)N[C@H](CCC1CCCCC1)C(=O)O +515377,CC(C)(C)OC(=O)N[C@H](CCC1CCCCC1)C(=O)O,284.18673,[M-H]-,15.0,test,CC(C)(C)OC(=O)N[C@H](CCC1CCCCC1)C(=O)O +515378,CC(C)(C)OC(=O)N[C@H](CCC1CCCCC1)C(=O)O,284.18673,[M-H]-,20.0,test,CC(C)(C)OC(=O)N[C@H](CCC1CCCCC1)C(=O)O +515379,CC(C)(C)OC(=O)N[C@H](CCC1CCCCC1)C(=O)O,284.18673,[M-H]-,60.0,test,CC(C)(C)OC(=O)N[C@H](CCC1CCCCC1)C(=O)O +515380,CC(C)(C)OC(=O)N[C@H](CCC1CCCCC1)C(=O)O,320.16341,[M+Cl]-,20.0,test,CC(C)(C)OC(=O)N[C@H](CCC1CCCCC1)C(=O)O +515381,CC(C)(C)OC(=O)N[C@H](CCC1CCCCC1)C(=O)O,320.16341,[M+Cl]-,20.0,test,CC(C)(C)OC(=O)N[C@H](CCC1CCCCC1)C(=O)O +515382,CC(C)(C)OC(=O)N[C@H](CCC1CCCCC1)C(=O)O,320.16341,[M+Cl]-,60.0,test,CC(C)(C)OC(=O)N[C@H](CCC1CCCCC1)C(=O)O +515383,CC(C)(C)OC(=O)N[C@H](CCC1CCCCC1)C(=O)O,320.16341,[M+Cl]-,15.0,test,CC(C)(C)OC(=O)N[C@H](CCC1CCCCC1)C(=O)O +515384,CC(C)(C)OC(=O)N[C@H](CCC1CCCCC1)C(=O)O,320.16341,[M+Cl]-,20.0,test,CC(C)(C)OC(=O)N[C@H](CCC1CCCCC1)C(=O)O +515385,O=S(=O)(CCC1CCOC1)NC1CCCC12CCOCC2,316.1588,[M-H]-,20.0,test,O=S(=O)(CCC1CCOC1)NC1CCCC12CCOCC2 +515386,O=S(=O)(CCC1CCOC1)NC1CCCC12CCOCC2,316.1588,[M-H]-,20.0,test,O=S(=O)(CCC1CCOC1)NC1CCCC12CCOCC2 +515387,O=S(=O)(CCC1CCOC1)NC1CCCC12CCOCC2,316.1588,[M-H]-,60.0,test,O=S(=O)(CCC1CCOC1)NC1CCCC12CCOCC2 +515388,O=S(=O)(CCC1CCOC1)NC1CCCC12CCOCC2,316.1588,[M-H]-,20.0,test,O=S(=O)(CCC1CCOC1)NC1CCCC12CCOCC2 +515389,O=S(=O)(CCC1CCOC1)NC1CCCC12CCOCC2,316.1588,[M-H]-,45.0,test,O=S(=O)(CCC1CCOC1)NC1CCCC12CCOCC2 +515390,O=S(=O)(CCC1CCOC1)NC1CCCC12CCOCC2,318.17336,[M+H]+,20.0,test,O=S(=O)(CCC1CCOC1)NC1CCCC12CCOCC2 +515391,O=S(=O)(CCC1CCOC1)NC1CCCC12CCOCC2,318.17336,[M+H]+,20.0,test,O=S(=O)(CCC1CCOC1)NC1CCCC12CCOCC2 +515392,O=S(=O)(CCC1CCOC1)NC1CCCC12CCOCC2,318.17336,[M+H]+,60.0,test,O=S(=O)(CCC1CCOC1)NC1CCCC12CCOCC2 +515393,O=S(=O)(CCC1CCOC1)NC1CCCC12CCOCC2,318.17336,[M+H]+,30.0,test,O=S(=O)(CCC1CCOC1)NC1CCCC12CCOCC2 +515394,O=S(=O)(CCC1CCOC1)NC1CCCC12CCOCC2,318.17336,[M+H]+,20.0,test,O=S(=O)(CCC1CCOC1)NC1CCCC12CCOCC2 +515395,O=S(=O)(C1CCCCC1)N1CCC(N2CCOCC2)CC1,317.18934,[M+H]+,20.0,test,O=S(=O)(C1CCCCC1)N1CCC(N2CCOCC2)CC1 +515396,O=S(=O)(C1CCCCC1)N1CCC(N2CCOCC2)CC1,317.18934,[M+H]+,20.0,test,O=S(=O)(C1CCCCC1)N1CCC(N2CCOCC2)CC1 +515397,O=S(=O)(C1CCCCC1)N1CCC(N2CCOCC2)CC1,317.18934,[M+H]+,60.0,test,O=S(=O)(C1CCCCC1)N1CCC(N2CCOCC2)CC1 +515398,O=S(=O)(C1CCCCC1)N1CCC(N2CCOCC2)CC1,317.18934,[M+H]+,20.0,test,O=S(=O)(C1CCCCC1)N1CCC(N2CCOCC2)CC1 +515399,O=S(=O)(C1CCCCC1)N1CCC(N2CCOCC2)CC1,317.18934,[M+H]+,45.0,test,O=S(=O)(C1CCCCC1)N1CCC(N2CCOCC2)CC1 +515400,O=S(=O)(C1CCCCC1)N1CCC(N2CCOCC2)CC1,317.18934,[M+H]+,60.0,test,O=S(=O)(C1CCCCC1)N1CCC(N2CCOCC2)CC1 +515401,O=S(=O)(C1CCCCC1)N1CCC(N2CCOCC2)CC1,317.18934,[M+H]+,20.0,test,O=S(=O)(C1CCCCC1)N1CCC(N2CCOCC2)CC1 +515402,O=S(=O)(C1CCCCC1)N1CCC(N2CCOCC2)CC1,317.18934,[M+H]+,45.0,test,O=S(=O)(C1CCCCC1)N1CCC(N2CCOCC2)CC1 +515403,CC(C)(C)NC(=O)C1CCN(CC2CCS(=O)(=O)CC2)C1,361.18027,[M+FA]-,15.0,test,CC(C)(C)NC(=O)C1CCN(CC2CCS(=O)(=O)CC2)C1 +515404,CC(C)(C)NC(=O)C1CCN(CC2CCS(=O)(=O)CC2)C1,361.18027,[M+FA]-,60.0,test,CC(C)(C)NC(=O)C1CCN(CC2CCS(=O)(=O)CC2)C1 +515405,CC(C)(C)NC(=O)C1CCN(CC2CCS(=O)(=O)CC2)C1,317.18934,[M+H]+,20.0,test,CC(C)(C)NC(=O)C1CCN(CC2CCS(=O)(=O)CC2)C1 +515406,CC(C)(C)NC(=O)C1CCN(CC2CCS(=O)(=O)CC2)C1,317.18934,[M+H]+,20.0,test,CC(C)(C)NC(=O)C1CCN(CC2CCS(=O)(=O)CC2)C1 +515407,CC(C)(C)NC(=O)C1CCN(CC2CCS(=O)(=O)CC2)C1,317.18934,[M+H]+,60.0,test,CC(C)(C)NC(=O)C1CCN(CC2CCS(=O)(=O)CC2)C1 +515408,CC(C)(C)NC(=O)C1CCN(CC2CCS(=O)(=O)CC2)C1,317.18934,[M+H]+,20.0,test,CC(C)(C)NC(=O)C1CCN(CC2CCS(=O)(=O)CC2)C1 +515409,CC(C)(C)NC(=O)C1CCN(CC2CCS(=O)(=O)CC2)C1,317.18934,[M+H]+,45.0,test,CC(C)(C)NC(=O)C1CCN(CC2CCS(=O)(=O)CC2)C1 +515410,CC(C)(C)NC(=O)C1CCN(CC2CCS(=O)(=O)CC2)C1,317.18934,[M+H]+,60.0,test,CC(C)(C)NC(=O)C1CCN(CC2CCS(=O)(=O)CC2)C1 +515411,CC(C)(C)NC(=O)C1CCN(CC2CCS(=O)(=O)CC2)C1,317.18934,[M+H]+,20.0,test,CC(C)(C)NC(=O)C1CCN(CC2CCS(=O)(=O)CC2)C1 +515412,CC(C)(C)NC(=O)C1CCN(CC2CCS(=O)(=O)CC2)C1,317.18934,[M+H]+,45.0,test,CC(C)(C)NC(=O)C1CCN(CC2CCS(=O)(=O)CC2)C1 +515413,CC(C)CS(=O)(=O)C1CCN(C(=O)NC2CCCC2)CC1,361.18027,[M+FA]-,20.0,test,CC(C)CS(=O)(=O)C1CCN(C(=O)NC2CCCC2)CC1 +515414,CC(C)CS(=O)(=O)C1CCN(C(=O)NC2CCCC2)CC1,361.18027,[M+FA]-,15.0,test,CC(C)CS(=O)(=O)C1CCN(C(=O)NC2CCCC2)CC1 +515415,CC(C)CS(=O)(=O)C1CCN(C(=O)NC2CCCC2)CC1,361.18027,[M+FA]-,15.0,test,CC(C)CS(=O)(=O)C1CCN(C(=O)NC2CCCC2)CC1 +515416,CC(C)CS(=O)(=O)C1CCN(C(=O)NC2CCCC2)CC1,361.18027,[M+FA]-,20.0,test,CC(C)CS(=O)(=O)C1CCN(C(=O)NC2CCCC2)CC1 +515417,CC(C)CS(=O)(=O)C1CCN(C(=O)NC2CCCC2)CC1,361.18027,[M+FA]-,60.0,test,CC(C)CS(=O)(=O)C1CCN(C(=O)NC2CCCC2)CC1 +515418,CC(C)(C)NC(=O)C1CCN(CC2CCS(=O)(=O)CC2)C1,361.18027,[M+FA]-,20.0,test,CC(C)(C)NC(=O)C1CCN(CC2CCS(=O)(=O)CC2)C1 +515419,CC(C)(C)NC(=O)C1CCN(CC2CCS(=O)(=O)CC2)C1,361.18027,[M+FA]-,60.0,test,CC(C)(C)NC(=O)C1CCN(CC2CCS(=O)(=O)CC2)C1 +515420,CC(C)(C)NC(=O)C1CCN(CC2CCS(=O)(=O)CC2)C1,361.18027,[M+FA]-,15.0,test,CC(C)(C)NC(=O)C1CCN(CC2CCS(=O)(=O)CC2)C1 +515421,CC(C)(C)NC(=O)C1CCN(CC2CCS(=O)(=O)CC2)C1,361.18027,[M+FA]-,20.0,test,CC(C)(C)NC(=O)C1CCN(CC2CCS(=O)(=O)CC2)C1 +515422,CS(=O)(=O)N1CCC(CNC(=O)CCC2CCCC2)CC1,361.18027,[M+FA]-,20.0,test,CS(=O)(=O)N1CCC(CNC(=O)CCC2CCCC2)CC1 +515423,CS(=O)(=O)N1CCC(CNC(=O)CCC2CCCC2)CC1,361.18027,[M+FA]-,20.0,test,CS(=O)(=O)N1CCC(CNC(=O)CCC2CCCC2)CC1 +515424,CS(=O)(=O)N1CCC(CNC(=O)CCC2CCCC2)CC1,361.18027,[M+FA]-,60.0,test,CS(=O)(=O)N1CCC(CNC(=O)CCC2CCCC2)CC1 +515425,CS(=O)(=O)N1CCC(CNC(=O)CCC2CCCC2)CC1,361.18027,[M+FA]-,15.0,test,CS(=O)(=O)N1CCC(CNC(=O)CCC2CCCC2)CC1 +515426,CS(=O)(=O)N1CCC(CNC(=O)CCC2CCCC2)CC1,361.18027,[M+FA]-,20.0,test,CS(=O)(=O)N1CCC(CNC(=O)CCC2CCCC2)CC1 +515427,CS(=O)(=O)N1CCC(CNC(=O)CCC2CCCC2)CC1,361.18027,[M+FA]-,15.0,test,CS(=O)(=O)N1CCC(CNC(=O)CCC2CCCC2)CC1 +515428,CS(=O)(=O)N1CCC(CNC(=O)CCC2CCCC2)CC1,361.18027,[M+FA]-,20.0,test,CS(=O)(=O)N1CCC(CNC(=O)CCC2CCCC2)CC1 +515429,CS(=O)(=O)N1CCC(CNC(=O)CCC2CCCC2)CC1,361.18027,[M+FA]-,60.0,test,CS(=O)(=O)N1CCC(CNC(=O)CCC2CCCC2)CC1 +515430,CC(C)(C)NC(=O)C1CCN(CC2CCS(=O)(=O)CC2)C1,317.18934,[M+H]+,20.0,test,CC(C)(C)NC(=O)C1CCN(CC2CCS(=O)(=O)CC2)C1 +515431,CC(C)(C)NC(=O)C1CCN(CC2CCS(=O)(=O)CC2)C1,317.18934,[M+H]+,20.0,test,CC(C)(C)NC(=O)C1CCN(CC2CCS(=O)(=O)CC2)C1 +515432,CC(C)(C)NC(=O)C1CCN(CC2CCS(=O)(=O)CC2)C1,317.18934,[M+H]+,45.0,test,CC(C)(C)NC(=O)C1CCN(CC2CCS(=O)(=O)CC2)C1 +515433,CC(C)(C)NC(=O)C1CCN(CC2CCS(=O)(=O)CC2)C1,317.18934,[M+H]+,60.0,test,CC(C)(C)NC(=O)C1CCN(CC2CCS(=O)(=O)CC2)C1 +515434,CC(C)(C)NC(=O)C1CCN(CC2CCS(=O)(=O)CC2)C1,317.18934,[M+H]+,20.0,test,CC(C)(C)NC(=O)C1CCN(CC2CCS(=O)(=O)CC2)C1 +515435,CS(=O)(=O)N1CCC(CNC(=O)CCC2CCCC2)CC1,317.18934,[M+H]+,20.0,test,CS(=O)(=O)N1CCC(CNC(=O)CCC2CCCC2)CC1 +515436,CS(=O)(=O)N1CCC(CNC(=O)CCC2CCCC2)CC1,317.18934,[M+H]+,20.0,test,CS(=O)(=O)N1CCC(CNC(=O)CCC2CCCC2)CC1 +515437,CS(=O)(=O)N1CCC(CNC(=O)CCC2CCCC2)CC1,317.18934,[M+H]+,60.0,test,CS(=O)(=O)N1CCC(CNC(=O)CCC2CCCC2)CC1 +515438,CS(=O)(=O)N1CCC(CNC(=O)CCC2CCCC2)CC1,317.18934,[M+H]+,30.0,test,CS(=O)(=O)N1CCC(CNC(=O)CCC2CCCC2)CC1 +515439,CS(=O)(=O)N1CCC(CNC(=O)CCC2CCCC2)CC1,317.18934,[M+H]+,20.0,test,CS(=O)(=O)N1CCC(CNC(=O)CCC2CCCC2)CC1 +515440,CS(=O)(=O)N1CCC(CNC(=O)CCC2CCCC2)CC1,317.18934,[M+H]+,30.0,test,CS(=O)(=O)N1CCC(CNC(=O)CCC2CCCC2)CC1 +515441,CS(=O)(=O)N1CCC(CNC(=O)CCC2CCCC2)CC1,317.18934,[M+H]+,60.0,test,CS(=O)(=O)N1CCC(CNC(=O)CCC2CCCC2)CC1 +515442,CS(=O)(=O)N1CCC(CNC(=O)CCC2CCCC2)CC1,317.18934,[M+H]+,20.0,test,CS(=O)(=O)N1CCC(CNC(=O)CCC2CCCC2)CC1 +515443,CC(C)CS(=O)(=O)C1CCN(C(=O)NC2CCCC2)CC1,317.18934,[M+H]+,20.0,test,CC(C)CS(=O)(=O)C1CCN(C(=O)NC2CCCC2)CC1 +515444,CC(C)CS(=O)(=O)C1CCN(C(=O)NC2CCCC2)CC1,317.18934,[M+H]+,20.0,test,CC(C)CS(=O)(=O)C1CCN(C(=O)NC2CCCC2)CC1 +515445,CC(C)CS(=O)(=O)C1CCN(C(=O)NC2CCCC2)CC1,317.18934,[M+H]+,60.0,test,CC(C)CS(=O)(=O)C1CCN(C(=O)NC2CCCC2)CC1 +515446,CC(C)CS(=O)(=O)C1CCN(C(=O)NC2CCCC2)CC1,317.18934,[M+H]+,30.0,test,CC(C)CS(=O)(=O)C1CCN(C(=O)NC2CCCC2)CC1 +515447,CC(C)CS(=O)(=O)C1CCN(C(=O)NC2CCCC2)CC1,317.18934,[M+H]+,20.0,test,CC(C)CS(=O)(=O)C1CCN(C(=O)NC2CCCC2)CC1 +515448,CC(C)CS(=O)(=O)C1CCN(C(=O)NC2CCCC2)CC1,317.18934,[M+H]+,30.0,test,CC(C)CS(=O)(=O)C1CCN(C(=O)NC2CCCC2)CC1 +515449,CC(C)CS(=O)(=O)C1CCN(C(=O)NC2CCCC2)CC1,317.18934,[M+H]+,20.0,test,CC(C)CS(=O)(=O)C1CCN(C(=O)NC2CCCC2)CC1 +515450,CC(C)CS(=O)(=O)C1CCN(C(=O)NC2CCCC2)CC1,317.18934,[M+H]+,60.0,test,CC(C)CS(=O)(=O)C1CCN(C(=O)NC2CCCC2)CC1 +515451,Fc1ccccc1-c1nn2c(-c3ccccc3Br)nnc2s1,374.97098,[M+H]+,20.0,test,Fc1ccccc1-c1nn2c(-c3ccccc3Br)nnc2s1 +515452,Fc1ccccc1-c1nn2c(-c3ccccc3Br)nnc2s1,374.97098,[M+H]+,20.0,test,Fc1ccccc1-c1nn2c(-c3ccccc3Br)nnc2s1 +515453,Fc1ccccc1-c1nn2c(-c3ccccc3Br)nnc2s1,374.97098,[M+H]+,45.0,test,Fc1ccccc1-c1nn2c(-c3ccccc3Br)nnc2s1 +515454,Fc1ccccc1-c1nn2c(-c3ccccc3Br)nnc2s1,374.97098,[M+H]+,60.0,test,Fc1ccccc1-c1nn2c(-c3ccccc3Br)nnc2s1 +515455,Fc1ccccc1-c1nn2c(-c3ccccc3Br)nnc2s1,374.97098,[M+H]+,20.0,test,Fc1ccccc1-c1nn2c(-c3ccccc3Br)nnc2s1 +515456,Clc1cc2c(cc1)oc(Cc1nc3c(ccc(Cl)c3)o1)n2,316.98901,[M-H]-,20.0,test,Clc1ccc2oc(Cc3nc4cc(Cl)ccc4o3)nc2c1 +515457,Clc1cc2c(cc1)oc(Cc1nc3c(ccc(Cl)c3)o1)n2,316.98901,[M-H]-,20.0,test,Clc1ccc2oc(Cc3nc4cc(Cl)ccc4o3)nc2c1 +515458,Clc1cc2c(cc1)oc(Cc1nc3c(ccc(Cl)c3)o1)n2,316.98901,[M-H]-,60.0,test,Clc1ccc2oc(Cc3nc4cc(Cl)ccc4o3)nc2c1 +515459,Clc1cc2c(cc1)oc(Cc1nc3c(ccc(Cl)c3)o1)n2,316.98901,[M-H]-,20.0,test,Clc1ccc2oc(Cc3nc4cc(Cl)ccc4o3)nc2c1 +515460,Clc1cc2c(cc1)oc(Cc1nc3c(ccc(Cl)c3)o1)n2,316.98901,[M-H]-,60.0,test,Clc1ccc2oc(Cc3nc4cc(Cl)ccc4o3)nc2c1 +515461,Clc1cc2c(cc1)oc(Cc1nc3c(ccc(Cl)c3)o1)n2,319.00356,[M+H]+,20.0,test,Clc1ccc2oc(Cc3nc4cc(Cl)ccc4o3)nc2c1 +515462,c1csc(-c2nnc3sc(-c4cc5ccccc5o4)nn23)c1,325.02123,[M+H]+,20.0,test,c1csc(-c2nnc3sc(-c4cc5ccccc5o4)nn23)c1 +515463,c1csc(-c2nnc3sc(-c4cc5ccccc5o4)nn23)c1,325.02123,[M+H]+,20.0,test,c1csc(-c2nnc3sc(-c4cc5ccccc5o4)nn23)c1 +515464,c1csc(-c2nnc3sc(-c4cc5ccccc5o4)nn23)c1,325.02123,[M+H]+,45.0,test,c1csc(-c2nnc3sc(-c4cc5ccccc5o4)nn23)c1 +515465,c1csc(-c2nnc3sc(-c4cc5ccccc5o4)nn23)c1,325.02123,[M+H]+,60.0,test,c1csc(-c2nnc3sc(-c4cc5ccccc5o4)nn23)c1 +515466,c1csc(-c2nnc3sc(-c4cc5ccccc5o4)nn23)c1,325.02123,[M+H]+,20.0,test,c1csc(-c2nnc3sc(-c4cc5ccccc5o4)nn23)c1 +515467,O=C1Nc2c(cc(Br)cc2)/C1=C/c1cc(O)c(O)c(Br)c1,407.88764,[M-H]-,20.0,test,O=C1Nc2ccc(Br)cc2/C1=C/c1cc(O)c(O)c(Br)c1 +515468,O=C1Nc2c(cc(Br)cc2)/C1=C/c1cc(O)c(O)c(Br)c1,407.88764,[M-H]-,20.0,test,O=C1Nc2ccc(Br)cc2/C1=C/c1cc(O)c(O)c(Br)c1 +515469,O=C1Nc2c(cc(Br)cc2)/C1=C/c1cc(O)c(O)c(Br)c1,407.88764,[M-H]-,60.0,test,O=C1Nc2ccc(Br)cc2/C1=C/c1cc(O)c(O)c(Br)c1 +515470,O=C1Nc2c(cc(Br)cc2)/C1=C/c1cc(O)c(O)c(Br)c1,407.88764,[M-H]-,20.0,test,O=C1Nc2ccc(Br)cc2/C1=C/c1cc(O)c(O)c(Br)c1 +515471,O=C1Nc2c(cc(Br)cc2)/C1=C/c1cc(O)c(O)c(Br)c1,407.88764,[M-H]-,45.0,test,O=C1Nc2ccc(Br)cc2/C1=C/c1cc(O)c(O)c(Br)c1 +515472,O=c1cc(Nc2cc(Cl)cc(Cl)c2)c2ccccc2o1,303.99376,[M-H]-,20.0,test,O=c1cc(Nc2cc(Cl)cc(Cl)c2)c2ccccc2o1 +515473,O=c1cc(Nc2cc(Cl)cc(Cl)c2)c2ccccc2o1,303.99376,[M-H]-,20.0,test,O=c1cc(Nc2cc(Cl)cc(Cl)c2)c2ccccc2o1 +515474,O=c1cc(Nc2cc(Cl)cc(Cl)c2)c2ccccc2o1,303.99376,[M-H]-,60.0,test,O=c1cc(Nc2cc(Cl)cc(Cl)c2)c2ccccc2o1 +515475,O=c1cc(Nc2cc(Cl)cc(Cl)c2)c2ccccc2o1,303.99376,[M-H]-,20.0,test,O=c1cc(Nc2cc(Cl)cc(Cl)c2)c2ccccc2o1 +515476,O=c1cc(Nc2cc(Cl)cc(Cl)c2)c2ccccc2o1,303.99376,[M-H]-,45.0,test,O=c1cc(Nc2cc(Cl)cc(Cl)c2)c2ccccc2o1 +515477,O=c1cc(Nc2cc(Cl)cc(Cl)c2)c2ccccc2o1,306.00831,[M+H]+,20.0,test,O=c1cc(Nc2cc(Cl)cc(Cl)c2)c2ccccc2o1 +515478,O=c1cc(Nc2cc(Cl)cc(Cl)c2)c2ccccc2o1,306.00831,[M+H]+,20.0,test,O=c1cc(Nc2cc(Cl)cc(Cl)c2)c2ccccc2o1 +515479,O=c1cc(Nc2cc(Cl)cc(Cl)c2)c2ccccc2o1,306.00831,[M+H]+,60.0,test,O=c1cc(Nc2cc(Cl)cc(Cl)c2)c2ccccc2o1 +515480,O=c1cc(Nc2cc(Cl)cc(Cl)c2)c2ccccc2o1,306.00831,[M+H]+,20.0,test,O=c1cc(Nc2cc(Cl)cc(Cl)c2)c2ccccc2o1 +515481,O=c1cc(Nc2cc(Cl)cc(Cl)c2)c2ccccc2o1,306.00831,[M+H]+,60.0,test,O=c1cc(Nc2cc(Cl)cc(Cl)c2)c2ccccc2o1 +515482,O=c1cc(Nc2cc(Cl)cc(Cl)c2)c2ccccc2o1,303.99376,[M-H]-,20.0,test,O=c1cc(Nc2cc(Cl)cc(Cl)c2)c2ccccc2o1 +515483,O=c1cc(Nc2cc(Cl)cc(Cl)c2)c2ccccc2o1,303.99376,[M-H]-,20.0,test,O=c1cc(Nc2cc(Cl)cc(Cl)c2)c2ccccc2o1 +515484,O=c1cc(Nc2cc(Cl)cc(Cl)c2)c2ccccc2o1,303.99376,[M-H]-,60.0,test,O=c1cc(Nc2cc(Cl)cc(Cl)c2)c2ccccc2o1 +515485,O=c1cc(Nc2cc(Cl)cc(Cl)c2)c2ccccc2o1,303.99376,[M-H]-,30.0,test,O=c1cc(Nc2cc(Cl)cc(Cl)c2)c2ccccc2o1 +515486,O=c1cc(Nc2cc(Cl)cc(Cl)c2)c2ccccc2o1,303.99376,[M-H]-,20.0,test,O=c1cc(Nc2cc(Cl)cc(Cl)c2)c2ccccc2o1 +515487,O=c1cc(Nc2cc(Cl)cc(Cl)c2)c2ccccc2o1,303.99376,[M-H]-,45.0,test,O=c1cc(Nc2cc(Cl)cc(Cl)c2)c2ccccc2o1 +515488,O=c1cc(Nc2cc(Cl)cc(Cl)c2)c2ccccc2o1,303.99376,[M-H]-,60.0,test,O=c1cc(Nc2cc(Cl)cc(Cl)c2)c2ccccc2o1 +515489,O=c1cc(Nc2cc(Cl)cc(Cl)c2)c2ccccc2o1,303.99376,[M-H]-,20.0,test,O=c1cc(Nc2cc(Cl)cc(Cl)c2)c2ccccc2o1 +515490,O=c1cc(Nc2cc(Cl)cc(Cl)c2)c2ccccc2o1,306.00831,[M+H]+,20.0,test,O=c1cc(Nc2cc(Cl)cc(Cl)c2)c2ccccc2o1 +515491,O=c1cc(Nc2cc(Cl)cc(Cl)c2)c2ccccc2o1,306.00831,[M+H]+,20.0,test,O=c1cc(Nc2cc(Cl)cc(Cl)c2)c2ccccc2o1 +515492,O=c1cc(Nc2cc(Cl)cc(Cl)c2)c2ccccc2o1,306.00831,[M+H]+,60.0,test,O=c1cc(Nc2cc(Cl)cc(Cl)c2)c2ccccc2o1 +515493,O=c1cc(Nc2cc(Cl)cc(Cl)c2)c2ccccc2o1,306.00831,[M+H]+,20.0,test,O=c1cc(Nc2cc(Cl)cc(Cl)c2)c2ccccc2o1 +515494,O=c1cc(Nc2cc(Cl)cc(Cl)c2)c2ccccc2o1,306.00831,[M+H]+,60.0,test,O=c1cc(Nc2cc(Cl)cc(Cl)c2)c2ccccc2o1 +515495,O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1c(OP(=O)(O)O)ccc(Cl)c1,461.97383,[M-H]-,20.0,test,O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(Cl)ccc1OP(=O)(O)O +515496,O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1c(OP(=O)(O)O)ccc(Cl)c1,461.97383,[M-H]-,20.0,test,O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(Cl)ccc1OP(=O)(O)O +515497,O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1c(OP(=O)(O)O)ccc(Cl)c1,461.97383,[M-H]-,60.0,test,O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(Cl)ccc1OP(=O)(O)O +515498,O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1c(OP(=O)(O)O)ccc(Cl)c1,461.97383,[M-H]-,30.0,test,O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(Cl)ccc1OP(=O)(O)O +515499,O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1c(OP(=O)(O)O)ccc(Cl)c1,461.97383,[M-H]-,20.0,test,O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(Cl)ccc1OP(=O)(O)O +515500,O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1c(OP(=O)(O)O)ccc(Cl)c1,461.97383,[M-H]-,60.0,test,O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(Cl)ccc1OP(=O)(O)O +515501,O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1c(OP(=O)(O)O)ccc(Cl)c1,461.97383,[M-H]-,30.0,test,O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(Cl)ccc1OP(=O)(O)O +515502,O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1c(OP(=O)(O)O)ccc(Cl)c1,461.97383,[M-H]-,20.0,test,O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(Cl)ccc1OP(=O)(O)O +515503,O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1c(OP(=O)(O)O)ccc(Cl)c1,463.98838,[M+H]+,20.0,test,O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(Cl)ccc1OP(=O)(O)O +515504,O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1c(OP(=O)(O)O)ccc(Cl)c1,463.98838,[M+H]+,20.0,test,O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(Cl)ccc1OP(=O)(O)O +515505,O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1c(OP(=O)(O)O)ccc(Cl)c1,463.98838,[M+H]+,60.0,test,O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(Cl)ccc1OP(=O)(O)O +515506,O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1c(OP(=O)(O)O)ccc(Cl)c1,463.98838,[M+H]+,15.0,test,O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(Cl)ccc1OP(=O)(O)O +515507,O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1c(OP(=O)(O)O)ccc(Cl)c1,463.98838,[M+H]+,20.0,test,O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(Cl)ccc1OP(=O)(O)O +515508,c1coc(-c2nnc3sc(-c4c[nH]c5ccccc45)nn23)c1,306.0455,[M-H]-,20.0,test,c1coc(-c2nnc3sc(-c4c[nH]c5ccccc45)nn23)c1 +515509,c1coc(-c2nnc3sc(-c4c[nH]c5ccccc45)nn23)c1,306.0455,[M-H]-,20.0,test,c1coc(-c2nnc3sc(-c4c[nH]c5ccccc45)nn23)c1 +515510,c1coc(-c2nnc3sc(-c4c[nH]c5ccccc45)nn23)c1,306.0455,[M-H]-,60.0,test,c1coc(-c2nnc3sc(-c4c[nH]c5ccccc45)nn23)c1 +515511,c1coc(-c2nnc3sc(-c4c[nH]c5ccccc45)nn23)c1,306.0455,[M-H]-,30.0,test,c1coc(-c2nnc3sc(-c4c[nH]c5ccccc45)nn23)c1 +515512,c1coc(-c2nnc3sc(-c4c[nH]c5ccccc45)nn23)c1,306.0455,[M-H]-,20.0,test,c1coc(-c2nnc3sc(-c4c[nH]c5ccccc45)nn23)c1 +515513,c1coc(-c2nnc3sc(-c4c[nH]c5ccccc45)nn23)c1,306.0455,[M-H]-,30.0,test,c1coc(-c2nnc3sc(-c4c[nH]c5ccccc45)nn23)c1 +515514,c1coc(-c2nnc3sc(-c4c[nH]c5ccccc45)nn23)c1,306.0455,[M-H]-,60.0,test,c1coc(-c2nnc3sc(-c4c[nH]c5ccccc45)nn23)c1 +515515,c1coc(-c2nnc3sc(-c4c[nH]c5ccccc45)nn23)c1,306.0455,[M-H]-,20.0,test,c1coc(-c2nnc3sc(-c4c[nH]c5ccccc45)nn23)c1 +515516,O=C(Nc1ccccc1)c1sc2cc3c(cc2c1Cl)OCO3,332.01427,[M+H]+,20.0,test,O=C(Nc1ccccc1)c1sc2cc3c(cc2c1Cl)OCO3 +515517,O=C(Nc1ccccc1)c1sc2cc3c(cc2c1Cl)OCO3,332.01427,[M+H]+,20.0,test,O=C(Nc1ccccc1)c1sc2cc3c(cc2c1Cl)OCO3 +515518,O=C(Nc1ccccc1)c1sc2cc3c(cc2c1Cl)OCO3,332.01427,[M+H]+,45.0,test,O=C(Nc1ccccc1)c1sc2cc3c(cc2c1Cl)OCO3 +515519,O=C(Nc1ccccc1)c1sc2cc3c(cc2c1Cl)OCO3,332.01427,[M+H]+,60.0,test,O=C(Nc1ccccc1)c1sc2cc3c(cc2c1Cl)OCO3 +515520,O=C(Nc1ccccc1)c1sc2cc3c(cc2c1Cl)OCO3,332.01427,[M+H]+,20.0,test,O=C(Nc1ccccc1)c1sc2cc3c(cc2c1Cl)OCO3 +515521,O=C(O)C1(c2cc(F)c(-c3cc(Cl)c(Cl)cc3)cc2)CC1,323.00474,[M-H]-,20.0,test,O=C(O)C1(c2ccc(-c3ccc(Cl)c(Cl)c3)c(F)c2)CC1 +515522,O=C(O)C1(c2cc(F)c(-c3cc(Cl)c(Cl)cc3)cc2)CC1,323.00474,[M-H]-,20.0,test,O=C(O)C1(c2ccc(-c3ccc(Cl)c(Cl)c3)c(F)c2)CC1 +515523,O=C(O)C1(c2cc(F)c(-c3cc(Cl)c(Cl)cc3)cc2)CC1,323.00474,[M-H]-,15.0,test,O=C(O)C1(c2ccc(-c3ccc(Cl)c(Cl)c3)c(F)c2)CC1 +515524,O=C(O)C1(c2cc(F)c(-c3cc(Cl)c(Cl)cc3)cc2)CC1,323.00474,[M-H]-,20.0,test,O=C(O)C1(c2ccc(-c3ccc(Cl)c(Cl)c3)c(F)c2)CC1 +515525,O=C(O)C1(c2cc(F)c(-c3cc(Cl)c(Cl)cc3)cc2)CC1,323.00474,[M-H]-,15.0,test,O=C(O)C1(c2ccc(-c3ccc(Cl)c(Cl)c3)c(F)c2)CC1 +515526,O=C(O)C1(c2cc(F)c(-c3cc(Cl)c(Cl)cc3)cc2)CC1,323.00474,[M-H]-,20.0,test,O=C(O)C1(c2ccc(-c3ccc(Cl)c(Cl)c3)c(F)c2)CC1 +515527,Cn1c(=O)c(Sc2ccc(Cl)cc2)c(O)c2ccccc21,316.02045,[M-H]-,20.0,test,Cn1c(=O)c(Sc2ccc(Cl)cc2)c(O)c2ccccc21 +515528,Cn1c(=O)c(Sc2ccc(Cl)cc2)c(O)c2ccccc21,316.02045,[M-H]-,20.0,test,Cn1c(=O)c(Sc2ccc(Cl)cc2)c(O)c2ccccc21 +515529,Cn1c(=O)c(Sc2ccc(Cl)cc2)c(O)c2ccccc21,316.02045,[M-H]-,45.0,test,Cn1c(=O)c(Sc2ccc(Cl)cc2)c(O)c2ccccc21 +515530,Cn1c(=O)c(Sc2ccc(Cl)cc2)c(O)c2ccccc21,316.02045,[M-H]-,60.0,test,Cn1c(=O)c(Sc2ccc(Cl)cc2)c(O)c2ccccc21 +515531,Cn1c(=O)c(Sc2ccc(Cl)cc2)c(O)c2ccccc21,316.02045,[M-H]-,20.0,test,Cn1c(=O)c(Sc2ccc(Cl)cc2)c(O)c2ccccc21 +515532,Cn1c(=O)c(Sc2ccc(Cl)cc2)c(O)c2ccccc21,316.02045,[M-H]-,20.0,test,Cn1c(=O)c(Sc2ccc(Cl)cc2)c(O)c2ccccc21 +515533,Cn1c(=O)c(Sc2ccc(Cl)cc2)c(O)c2ccccc21,316.02045,[M-H]-,60.0,test,Cn1c(=O)c(Sc2ccc(Cl)cc2)c(O)c2ccccc21 +515534,Cc1ccc(C(=O)CSc2nc3cc(Cl)ccc3o2)cc1,318.035,[M+H]+,20.0,test,Cc1ccc(C(=O)CSc2nc3cc(Cl)ccc3o2)cc1 +515535,Cc1ccc(C(=O)CSc2nc3cc(Cl)ccc3o2)cc1,318.035,[M+H]+,20.0,test,Cc1ccc(C(=O)CSc2nc3cc(Cl)ccc3o2)cc1 +515536,Cc1ccc(C(=O)CSc2nc3cc(Cl)ccc3o2)cc1,318.035,[M+H]+,60.0,test,Cc1ccc(C(=O)CSc2nc3cc(Cl)ccc3o2)cc1 +515537,Cc1ccc(C(=O)CSc2nc3cc(Cl)ccc3o2)cc1,318.035,[M+H]+,30.0,test,Cc1ccc(C(=O)CSc2nc3cc(Cl)ccc3o2)cc1 +515538,Cc1ccc(C(=O)CSc2nc3cc(Cl)ccc3o2)cc1,318.035,[M+H]+,20.0,test,Cc1ccc(C(=O)CSc2nc3cc(Cl)ccc3o2)cc1 +515539,Cn1c(=O)c(Sc2ccc(Cl)cc2)c(O)c2ccccc21,318.035,[M+H]+,45.0,test,Cn1c(=O)c(Sc2ccc(Cl)cc2)c(O)c2ccccc21 +515540,Cn1c(=O)c(Sc2ccc(Cl)cc2)c(O)c2ccccc21,318.035,[M+H]+,45.0,test,Cn1c(=O)c(Sc2ccc(Cl)cc2)c(O)c2ccccc21 +515541,Cn1c(=O)c(Sc2ccc(Cl)cc2)c(O)c2ccccc21,318.035,[M+H]+,45.0,test,Cn1c(=O)c(Sc2ccc(Cl)cc2)c(O)c2ccccc21 +515542,Cn1c(=O)c(Sc2ccc(Cl)cc2)c(O)c2ccccc21,318.035,[M+H]+,20.0,test,Cn1c(=O)c(Sc2ccc(Cl)cc2)c(O)c2ccccc21 +515543,Cn1c(=O)c(Sc2ccc(Cl)cc2)c(O)c2ccccc21,318.035,[M+H]+,60.0,test,Cn1c(=O)c(Sc2ccc(Cl)cc2)c(O)c2ccccc21 +515544,Cn1c(=O)c(Sc2ccc(Cl)cc2)c(O)c2ccccc21,318.035,[M+H]+,20.0,test,Cn1c(=O)c(Sc2ccc(Cl)cc2)c(O)c2ccccc21 +515545,Cn1c(=O)c(Sc2ccc(Cl)cc2)c(O)c2ccccc21,318.035,[M+H]+,60.0,test,Cn1c(=O)c(Sc2ccc(Cl)cc2)c(O)c2ccccc21 +515546,Cn1c(=O)c(Sc2ccc(Cl)cc2)c(O)c2ccccc21,318.035,[M+H]+,45.0,test,Cn1c(=O)c(Sc2ccc(Cl)cc2)c(O)c2ccccc21 +515547,O=C(O)c1nnn(-c2ccc3c(c2)OCCO3)c1-c1ccccn1,325.09313,[M+H]+,15.0,test,O=C(O)c1nnn(-c2ccc3c(c2)OCCO3)c1-c1ccccn1 +515548,O=C(O)c1nnn(-c2ccc3c(c2)OCCO3)c1-c1ccccn1,325.09313,[M+H]+,15.0,test,O=C(O)c1nnn(-c2ccc3c(c2)OCCO3)c1-c1ccccn1 +515549,O=C(O)c1nnn(-c2ccc3c(c2)OCCO3)c1-c1ccccn1,325.09313,[M+H]+,60.0,test,O=C(O)c1nnn(-c2ccc3c(c2)OCCO3)c1-c1ccccn1 +515550,O=C(O)c1nnn(-c2ccc3c(c2)OCCO3)c1-c1ccccn1,325.09313,[M+H]+,20.0,test,O=C(O)c1nnn(-c2ccc3c(c2)OCCO3)c1-c1ccccn1 +515551,O=C(O)c1nnn(-c2ccc3c(c2)OCCO3)c1-c1ccccn1,325.09313,[M+H]+,15.0,test,O=C(O)c1nnn(-c2ccc3c(c2)OCCO3)c1-c1ccccn1 +515552,Cc1c(NC(=O)c2cnccc2)cc(-c2nn3cnnc3s2)cc1,335.07205,[M-H]-,20.0,test,Cc1ccc(-c2nn3cnnc3s2)cc1NC(=O)c1cccnc1 +515553,Cc1c(NC(=O)c2cnccc2)cc(-c2nn3cnnc3s2)cc1,335.07205,[M-H]-,20.0,test,Cc1ccc(-c2nn3cnnc3s2)cc1NC(=O)c1cccnc1 +515554,Cc1c(NC(=O)c2cnccc2)cc(-c2nn3cnnc3s2)cc1,335.07205,[M-H]-,60.0,test,Cc1ccc(-c2nn3cnnc3s2)cc1NC(=O)c1cccnc1 +515555,Cc1c(NC(=O)c2cnccc2)cc(-c2nn3cnnc3s2)cc1,335.07205,[M-H]-,20.0,test,Cc1ccc(-c2nn3cnnc3s2)cc1NC(=O)c1cccnc1 +515556,Cc1c(NC(=O)c2cnccc2)cc(-c2nn3cnnc3s2)cc1,335.07205,[M-H]-,45.0,test,Cc1ccc(-c2nn3cnnc3s2)cc1NC(=O)c1cccnc1 +515557,Cc1c(NC(=O)c2cnccc2)cc(-c2nn3cnnc3s2)cc1,337.08661,[M+H]+,20.0,test,Cc1ccc(-c2nn3cnnc3s2)cc1NC(=O)c1cccnc1 +515558,Cc1c(NC(=O)c2cnccc2)cc(-c2nn3cnnc3s2)cc1,337.08661,[M+H]+,20.0,test,Cc1ccc(-c2nn3cnnc3s2)cc1NC(=O)c1cccnc1 +515559,Cc1c(NC(=O)c2cnccc2)cc(-c2nn3cnnc3s2)cc1,337.08661,[M+H]+,60.0,test,Cc1ccc(-c2nn3cnnc3s2)cc1NC(=O)c1cccnc1 +515560,Cc1c(NC(=O)c2cnccc2)cc(-c2nn3cnnc3s2)cc1,337.08661,[M+H]+,20.0,test,Cc1ccc(-c2nn3cnnc3s2)cc1NC(=O)c1cccnc1 +515561,Cc1c(NC(=O)c2cnccc2)cc(-c2nn3cnnc3s2)cc1,337.08661,[M+H]+,45.0,test,Cc1ccc(-c2nn3cnnc3s2)cc1NC(=O)c1cccnc1 +515562,Cc1nnc2sc(-c3cccc(NC(=O)c4cccnc4)c3)nn12,335.07205,[M-H]-,20.0,test,Cc1nnc2sc(-c3cccc(NC(=O)c4cccnc4)c3)nn12 +515563,Cc1nnc2sc(-c3cccc(NC(=O)c4cccnc4)c3)nn12,335.07205,[M-H]-,20.0,test,Cc1nnc2sc(-c3cccc(NC(=O)c4cccnc4)c3)nn12 +515564,Cc1nnc2sc(-c3cccc(NC(=O)c4cccnc4)c3)nn12,335.07205,[M-H]-,45.0,test,Cc1nnc2sc(-c3cccc(NC(=O)c4cccnc4)c3)nn12 +515565,Cc1nnc2sc(-c3cccc(NC(=O)c4cccnc4)c3)nn12,335.07205,[M-H]-,60.0,test,Cc1nnc2sc(-c3cccc(NC(=O)c4cccnc4)c3)nn12 +515566,Cc1ccc(-c2nn3cnnc3s2)cc1NC(=O)c1cccnc1,335.07205,[M-H]-,20.0,test,Cc1ccc(-c2nn3cnnc3s2)cc1NC(=O)c1cccnc1 +515567,Cc1ccc(-c2nn3cnnc3s2)cc1NC(=O)c1cccnc1,335.07205,[M-H]-,20.0,test,Cc1ccc(-c2nn3cnnc3s2)cc1NC(=O)c1cccnc1 +515568,Cc1ccc(-c2nn3cnnc3s2)cc1NC(=O)c1cccnc1,335.07205,[M-H]-,45.0,test,Cc1ccc(-c2nn3cnnc3s2)cc1NC(=O)c1cccnc1 +515569,Cc1ccc(-c2nn3cnnc3s2)cc1NC(=O)c1cccnc1,335.07205,[M-H]-,60.0,test,Cc1ccc(-c2nn3cnnc3s2)cc1NC(=O)c1cccnc1 +515570,Cc1ccc(-c2nn3cnnc3s2)cc1NC(=O)c1cccnc1,335.07205,[M-H]-,20.0,test,Cc1ccc(-c2nn3cnnc3s2)cc1NC(=O)c1cccnc1 +515571,Cc1ccc(-c2nn3cnnc3s2)cc1NC(=O)c1cccnc1,335.07205,[M-H]-,45.0,test,Cc1ccc(-c2nn3cnnc3s2)cc1NC(=O)c1cccnc1 +515572,Cc1ccc(-c2nn3cnnc3s2)cc1NC(=O)c1cccnc1,335.07205,[M-H]-,60.0,test,Cc1ccc(-c2nn3cnnc3s2)cc1NC(=O)c1cccnc1 +515573,Cc1ccc(-c2nn3cnnc3s2)cc1NC(=O)c1cccnc1,335.07205,[M-H]-,20.0,test,Cc1ccc(-c2nn3cnnc3s2)cc1NC(=O)c1cccnc1 +515574,Cc1nnc2sc(-c3cccc(NC(=O)c4cccnc4)c3)nn12,337.08661,[M+H]+,20.0,test,Cc1nnc2sc(-c3cccc(NC(=O)c4cccnc4)c3)nn12 +515575,Cc1nnc2sc(-c3cccc(NC(=O)c4cccnc4)c3)nn12,337.08661,[M+H]+,20.0,test,Cc1nnc2sc(-c3cccc(NC(=O)c4cccnc4)c3)nn12 +515576,Cc1nnc2sc(-c3cccc(NC(=O)c4cccnc4)c3)nn12,337.08661,[M+H]+,45.0,test,Cc1nnc2sc(-c3cccc(NC(=O)c4cccnc4)c3)nn12 +515577,Cc1nnc2sc(-c3cccc(NC(=O)c4cccnc4)c3)nn12,337.08661,[M+H]+,60.0,test,Cc1nnc2sc(-c3cccc(NC(=O)c4cccnc4)c3)nn12 +515578,Cc1nnc2sc(-c3cccc(NC(=O)c4cccnc4)c3)nn12,337.08661,[M+H]+,20.0,test,Cc1nnc2sc(-c3cccc(NC(=O)c4cccnc4)c3)nn12 +515579,Cc1ccc(-c2nn3cnnc3s2)cc1NC(=O)c1cccnc1,337.08661,[M+H]+,20.0,test,Cc1ccc(-c2nn3cnnc3s2)cc1NC(=O)c1cccnc1 +515580,Cc1ccc(-c2nn3cnnc3s2)cc1NC(=O)c1cccnc1,337.08661,[M+H]+,20.0,test,Cc1ccc(-c2nn3cnnc3s2)cc1NC(=O)c1cccnc1 +515581,Cc1ccc(-c2nn3cnnc3s2)cc1NC(=O)c1cccnc1,337.08661,[M+H]+,45.0,test,Cc1ccc(-c2nn3cnnc3s2)cc1NC(=O)c1cccnc1 +515582,Cc1ccc(-c2nn3cnnc3s2)cc1NC(=O)c1cccnc1,337.08661,[M+H]+,60.0,test,Cc1ccc(-c2nn3cnnc3s2)cc1NC(=O)c1cccnc1 +515583,Cc1ccc(-c2nn3cnnc3s2)cc1NC(=O)c1cccnc1,337.08661,[M+H]+,20.0,test,Cc1ccc(-c2nn3cnnc3s2)cc1NC(=O)c1cccnc1 +515584,Cc1ccc(C2C=NN(c3ccc(Br)cc3)C2=O)cc1,327.01385,[M-H]-,45.0,test,Cc1ccc(C2C=NN(c3ccc(Br)cc3)C2=O)cc1 +515585,Cc1ccc(C2C=NN(c3ccc(Br)cc3)C2=O)cc1,327.01385,[M-H]-,45.0,test,Cc1ccc(C2C=NN(c3ccc(Br)cc3)C2=O)cc1 +515586,Cc1ccc(C2C=NN(c3ccc(Br)cc3)C2=O)cc1,327.01385,[M-H]-,20.0,test,Cc1ccc(C2C=NN(c3ccc(Br)cc3)C2=O)cc1 +515587,Cc1ccc(C2C=NN(c3ccc(Br)cc3)C2=O)cc1,327.01385,[M-H]-,60.0,test,Cc1ccc(C2C=NN(c3ccc(Br)cc3)C2=O)cc1 +515588,Cc1ccc(C2C=NN(c3ccc(Br)cc3)C2=O)cc1,327.01385,[M-H]-,45.0,test,Cc1ccc(C2C=NN(c3ccc(Br)cc3)C2=O)cc1 +515589,Cc1ccc(C2C=NN(c3ccc(Br)cc3)C2=O)cc1,329.0284,[M+H]+,20.0,test,Cc1ccc(C2C=NN(c3ccc(Br)cc3)C2=O)cc1 +515590,Cc1ccc(C2C=NN(c3ccc(Br)cc3)C2=O)cc1,329.0284,[M+H]+,20.0,test,Cc1ccc(C2C=NN(c3ccc(Br)cc3)C2=O)cc1 +515591,Cc1ccc(C2C=NN(c3ccc(Br)cc3)C2=O)cc1,329.0284,[M+H]+,60.0,test,Cc1ccc(C2C=NN(c3ccc(Br)cc3)C2=O)cc1 +515592,Cc1ccc(C2C=NN(c3ccc(Br)cc3)C2=O)cc1,329.0284,[M+H]+,20.0,test,Cc1ccc(C2C=NN(c3ccc(Br)cc3)C2=O)cc1 +515593,Cc1ccc(C2C=NN(c3ccc(Br)cc3)C2=O)cc1,329.0284,[M+H]+,45.0,test,Cc1ccc(C2C=NN(c3ccc(Br)cc3)C2=O)cc1 +515594,Cc1ccc(C2C=NN(c3ccc(Br)cc3)C2=O)cc1,327.01385,[M-H]-,20.0,test,Cc1ccc(C2C=NN(c3ccc(Br)cc3)C2=O)cc1 +515595,Cc1ccc(C2C=NN(c3ccc(Br)cc3)C2=O)cc1,327.01385,[M-H]-,20.0,test,Cc1ccc(C2C=NN(c3ccc(Br)cc3)C2=O)cc1 +515596,Cc1ccc(C2C=NN(c3ccc(Br)cc3)C2=O)cc1,327.01385,[M-H]-,60.0,test,Cc1ccc(C2C=NN(c3ccc(Br)cc3)C2=O)cc1 +515597,Cc1ccc(C2C=NN(c3ccc(Br)cc3)C2=O)cc1,327.01385,[M-H]-,20.0,test,Cc1ccc(C2C=NN(c3ccc(Br)cc3)C2=O)cc1 +515598,Cc1ccc(C2C=NN(c3ccc(Br)cc3)C2=O)cc1,327.01385,[M-H]-,60.0,test,Cc1ccc(C2C=NN(c3ccc(Br)cc3)C2=O)cc1 +515599,Cc1ccc(C2C=NN(c3ccc(Br)cc3)C2=O)cc1,327.01385,[M-H]-,20.0,test,Cc1ccc(C2C=NN(c3ccc(Br)cc3)C2=O)cc1 +515600,Cc1ccc(C2C=NN(c3ccc(Br)cc3)C2=O)cc1,329.0284,[M+H]+,20.0,test,Cc1ccc(C2C=NN(c3ccc(Br)cc3)C2=O)cc1 +515601,Cc1ccc(C2C=NN(c3ccc(Br)cc3)C2=O)cc1,329.0284,[M+H]+,20.0,test,Cc1ccc(C2C=NN(c3ccc(Br)cc3)C2=O)cc1 +515602,Cc1ccc(C2C=NN(c3ccc(Br)cc3)C2=O)cc1,329.0284,[M+H]+,45.0,test,Cc1ccc(C2C=NN(c3ccc(Br)cc3)C2=O)cc1 +515603,Cc1ccc(C2C=NN(c3ccc(Br)cc3)C2=O)cc1,329.0284,[M+H]+,60.0,test,Cc1ccc(C2C=NN(c3ccc(Br)cc3)C2=O)cc1 +515604,Cc1ccc(C2C=NN(c3ccc(Br)cc3)C2=O)cc1,329.0284,[M+H]+,20.0,test,Cc1ccc(C2C=NN(c3ccc(Br)cc3)C2=O)cc1 +515605,COc1c(OC)cc2c(Nc3c(F)cc(Cl)cc3)ncnc2c1,332.06076,[M-H]-,20.0,test,COc1cc2ncnc(Nc3ccc(Cl)cc3F)c2cc1OC +515606,COc1c(OC)cc2c(Nc3c(F)cc(Cl)cc3)ncnc2c1,332.06076,[M-H]-,20.0,test,COc1cc2ncnc(Nc3ccc(Cl)cc3F)c2cc1OC +515607,COc1c(OC)cc2c(Nc3c(F)cc(Cl)cc3)ncnc2c1,332.06076,[M-H]-,60.0,test,COc1cc2ncnc(Nc3ccc(Cl)cc3F)c2cc1OC +515608,COc1c(OC)cc2c(Nc3c(F)cc(Cl)cc3)ncnc2c1,332.06076,[M-H]-,30.0,test,COc1cc2ncnc(Nc3ccc(Cl)cc3F)c2cc1OC +515609,COc1c(OC)cc2c(Nc3c(F)cc(Cl)cc3)ncnc2c1,332.06076,[M-H]-,20.0,test,COc1cc2ncnc(Nc3ccc(Cl)cc3F)c2cc1OC +515610,COc1c(OC)cc2c(Nc3c(F)cc(Cl)cc3)ncnc2c1,334.07531,[M+H]+,20.0,test,COc1cc2ncnc(Nc3ccc(Cl)cc3F)c2cc1OC +515611,COc1c(OC)cc2c(Nc3c(F)cc(Cl)cc3)ncnc2c1,334.07531,[M+H]+,20.0,test,COc1cc2ncnc(Nc3ccc(Cl)cc3F)c2cc1OC +515612,COc1c(OC)cc2c(Nc3c(F)cc(Cl)cc3)ncnc2c1,334.07531,[M+H]+,60.0,test,COc1cc2ncnc(Nc3ccc(Cl)cc3F)c2cc1OC +515613,COc1c(OC)cc2c(Nc3c(F)cc(Cl)cc3)ncnc2c1,334.07531,[M+H]+,20.0,test,COc1cc2ncnc(Nc3ccc(Cl)cc3F)c2cc1OC +515614,COc1c(OC)cc2c(Nc3c(F)cc(Cl)cc3)ncnc2c1,334.07531,[M+H]+,60.0,test,COc1cc2ncnc(Nc3ccc(Cl)cc3F)c2cc1OC +515615,COc1c(OC)cc2c(Nc3c(F)cc(Cl)cc3)ncnc2c1,334.07531,[M+H]+,20.0,test,COc1cc2ncnc(Nc3ccc(Cl)cc3F)c2cc1OC +515616,COc1c(OC)cc2c(Nc3c(F)cc(Cl)cc3)ncnc2c1,334.07531,[M+H]+,20.0,test,COc1cc2ncnc(Nc3ccc(Cl)cc3F)c2cc1OC +515617,COc1c(OC)cc2c(Nc3c(F)cc(Cl)cc3)ncnc2c1,334.07531,[M+H]+,20.0,test,COc1cc2ncnc(Nc3ccc(Cl)cc3F)c2cc1OC +515618,COc1c(OC)cc2c(Nc3c(F)cc(Cl)cc3)ncnc2c1,334.07531,[M+H]+,60.0,test,COc1cc2ncnc(Nc3ccc(Cl)cc3F)c2cc1OC +515619,COc1c(OC)cc2c(Nc3c(F)cc(Cl)cc3)ncnc2c1,334.07531,[M+H]+,20.0,test,COc1cc2ncnc(Nc3ccc(Cl)cc3F)c2cc1OC +515620,COc1c(OC)cc2c(Nc3c(F)cc(Cl)cc3)ncnc2c1,334.07531,[M+H]+,60.0,test,COc1cc2ncnc(Nc3ccc(Cl)cc3F)c2cc1OC +515621,COc1c(OC)cc2c(Nc3c(F)cc(Cl)cc3)ncnc2c1,334.07531,[M+H]+,20.0,test,COc1cc2ncnc(Nc3ccc(Cl)cc3F)c2cc1OC +515622,COc1c(OC)cc2c(Nc3c(F)cc(Cl)cc3)ncnc2c1,334.07531,[M+H]+,20.0,test,COc1cc2ncnc(Nc3ccc(Cl)cc3F)c2cc1OC +515623,COc1c(OC)cc2c(Nc3c(F)cc(Cl)cc3)ncnc2c1,334.07531,[M+H]+,20.0,test,COc1cc2ncnc(Nc3ccc(Cl)cc3F)c2cc1OC +515624,COc1c(OC)cc2c(Nc3c(F)cc(Cl)cc3)ncnc2c1,334.07531,[M+H]+,60.0,test,COc1cc2ncnc(Nc3ccc(Cl)cc3F)c2cc1OC +515625,COc1c(OC)cc2c(Nc3c(F)cc(Cl)cc3)ncnc2c1,334.07531,[M+H]+,20.0,test,COc1cc2ncnc(Nc3ccc(Cl)cc3F)c2cc1OC +515626,COc1c(OC)cc2c(Nc3c(F)cc(Cl)cc3)ncnc2c1,334.07531,[M+H]+,60.0,test,COc1cc2ncnc(Nc3ccc(Cl)cc3F)c2cc1OC +515627,COc1c(OC)cc2c(Nc3c(F)cc(Cl)cc3)ncnc2c1,334.07531,[M+H]+,20.0,test,COc1cc2ncnc(Nc3ccc(Cl)cc3F)c2cc1OC +515628,Cn1nc(CNC(=O)c2ccc(F)cc2Cl)cc1-c1ccco1,334.07531,[M+H]+,15.0,test,Cn1nc(CNC(=O)c2ccc(F)cc2Cl)cc1-c1ccco1 +515629,Cn1nc(CNC(=O)c2ccc(F)cc2Cl)cc1-c1ccco1,334.07531,[M+H]+,15.0,test,Cn1nc(CNC(=O)c2ccc(F)cc2Cl)cc1-c1ccco1 +515630,Cn1nc(CNC(=O)c2ccc(F)cc2Cl)cc1-c1ccco1,334.07531,[M+H]+,30.0,test,Cn1nc(CNC(=O)c2ccc(F)cc2Cl)cc1-c1ccco1 +515631,Cn1nc(CNC(=O)c2ccc(F)cc2Cl)cc1-c1ccco1,334.07531,[M+H]+,20.0,test,Cn1nc(CNC(=O)c2ccc(F)cc2Cl)cc1-c1ccco1 +515632,Cn1nc(CNC(=O)c2ccc(F)cc2Cl)cc1-c1ccco1,334.07531,[M+H]+,60.0,test,Cn1nc(CNC(=O)c2ccc(F)cc2Cl)cc1-c1ccco1 +515633,Cn1nc(CNC(=O)c2ccc(F)cc2Cl)cc1-c1ccco1,334.07531,[M+H]+,15.0,test,Cn1nc(CNC(=O)c2ccc(F)cc2Cl)cc1-c1ccco1 +515634,Cn1nc(CNC(=O)c2ccc(F)cc2Cl)cc1-c1ccco1,334.07531,[M+H]+,60.0,test,Cn1nc(CNC(=O)c2ccc(F)cc2Cl)cc1-c1ccco1 +515635,Cn1nc(CNC(=O)c2ccc(F)cc2Cl)cc1-c1ccco1,334.07531,[M+H]+,20.0,test,Cn1nc(CNC(=O)c2ccc(F)cc2Cl)cc1-c1ccco1 +515636,O=C(COc1cccc(Cl)c1)N/N=C/c1ccc2c(c1)OCO2,331.04911,[M-H]-,20.0,test,O=C(COc1cccc(Cl)c1)N/N=C/c1ccc2c(c1)OCO2 +515637,O=C(COc1cccc(Cl)c1)N/N=C/c1ccc2c(c1)OCO2,331.04911,[M-H]-,20.0,test,O=C(COc1cccc(Cl)c1)N/N=C/c1ccc2c(c1)OCO2 +515638,O=C(COc1cccc(Cl)c1)N/N=C/c1ccc2c(c1)OCO2,331.04911,[M-H]-,60.0,test,O=C(COc1cccc(Cl)c1)N/N=C/c1ccc2c(c1)OCO2 +515639,O=C(COc1cccc(Cl)c1)N/N=C/c1ccc2c(c1)OCO2,331.04911,[M-H]-,30.0,test,O=C(COc1cccc(Cl)c1)N/N=C/c1ccc2c(c1)OCO2 +515640,O=C(COc1cccc(Cl)c1)N/N=C/c1ccc2c(c1)OCO2,331.04911,[M-H]-,20.0,test,O=C(COc1cccc(Cl)c1)N/N=C/c1ccc2c(c1)OCO2 +515641,O=C(COc1cccc(Cl)c1)N/N=C/c1ccc2c(c1)OCO2,333.06366,[M+H]+,20.0,test,O=C(COc1cccc(Cl)c1)N/N=C/c1ccc2c(c1)OCO2 +515642,O=C(COc1cccc(Cl)c1)N/N=C/c1ccc2c(c1)OCO2,333.06366,[M+H]+,20.0,test,O=C(COc1cccc(Cl)c1)N/N=C/c1ccc2c(c1)OCO2 +515643,O=C(COc1cccc(Cl)c1)N/N=C/c1ccc2c(c1)OCO2,333.06366,[M+H]+,60.0,test,O=C(COc1cccc(Cl)c1)N/N=C/c1ccc2c(c1)OCO2 +515644,O=C(COc1cccc(Cl)c1)N/N=C/c1ccc2c(c1)OCO2,333.06366,[M+H]+,30.0,test,O=C(COc1cccc(Cl)c1)N/N=C/c1ccc2c(c1)OCO2 +515645,O=C(COc1cccc(Cl)c1)N/N=C/c1ccc2c(c1)OCO2,333.06366,[M+H]+,20.0,test,O=C(COc1cccc(Cl)c1)N/N=C/c1ccc2c(c1)OCO2 +515646,O=C(NCCc1csc(-c2ccc(Cl)cc2)n1)c1cccs1,349.02306,[M+H]+,20.0,test,O=C(NCCc1csc(-c2ccc(Cl)cc2)n1)c1cccs1 +515647,O=C(NCCc1csc(-c2ccc(Cl)cc2)n1)c1cccs1,349.02306,[M+H]+,20.0,test,O=C(NCCc1csc(-c2ccc(Cl)cc2)n1)c1cccs1 +515648,O=C(NCCc1csc(-c2ccc(Cl)cc2)n1)c1cccs1,349.02306,[M+H]+,60.0,test,O=C(NCCc1csc(-c2ccc(Cl)cc2)n1)c1cccs1 +515649,O=C(NCCc1csc(-c2ccc(Cl)cc2)n1)c1cccs1,349.02306,[M+H]+,30.0,test,O=C(NCCc1csc(-c2ccc(Cl)cc2)n1)c1cccs1 +515650,O=C(NCCc1csc(-c2ccc(Cl)cc2)n1)c1cccs1,349.02306,[M+H]+,20.0,test,O=C(NCCc1csc(-c2ccc(Cl)cc2)n1)c1cccs1 +515651,O=C(NCCc1csc(-c2ccc(Cl)cc2)n1)c1cccs1,349.02306,[M+H]+,60.0,test,O=C(NCCc1csc(-c2ccc(Cl)cc2)n1)c1cccs1 +515652,O=C(NCCc1csc(-c2ccc(Cl)cc2)n1)c1cccs1,349.02306,[M+H]+,30.0,test,O=C(NCCc1csc(-c2ccc(Cl)cc2)n1)c1cccs1 +515653,O=C(NCCc1csc(-c2ccc(Cl)cc2)n1)c1cccs1,349.02306,[M+H]+,20.0,test,O=C(NCCc1csc(-c2ccc(Cl)cc2)n1)c1cccs1 +515654,CN(c1nc2cc(Cl)ccc2o1)C1CN(c2nccnc2C#N)C1,339.07666,[M-H]-,20.0,test,CN(c1nc2cc(Cl)ccc2o1)C1CN(c2nccnc2C#N)C1 +515655,CN(c1nc2cc(Cl)ccc2o1)C1CN(c2nccnc2C#N)C1,339.07666,[M-H]-,20.0,test,CN(c1nc2cc(Cl)ccc2o1)C1CN(c2nccnc2C#N)C1 +515656,CN(c1nc2cc(Cl)ccc2o1)C1CN(c2nccnc2C#N)C1,339.07666,[M-H]-,60.0,test,CN(c1nc2cc(Cl)ccc2o1)C1CN(c2nccnc2C#N)C1 +515657,CN(c1nc2cc(Cl)ccc2o1)C1CN(c2nccnc2C#N)C1,339.07666,[M-H]-,30.0,test,CN(c1nc2cc(Cl)ccc2o1)C1CN(c2nccnc2C#N)C1 +515658,CN(c1nc2cc(Cl)ccc2o1)C1CN(c2nccnc2C#N)C1,339.07666,[M-H]-,20.0,test,CN(c1nc2cc(Cl)ccc2o1)C1CN(c2nccnc2C#N)C1 +515659,O=c1ccc(-c2ccncc2)nn1C1CN(c2ncc(Cl)cn2)C1,341.09121,[M+H]+,20.0,test,O=c1ccc(-c2ccncc2)nn1C1CN(c2ncc(Cl)cn2)C1 +515660,O=c1ccc(-c2ccncc2)nn1C1CN(c2ncc(Cl)cn2)C1,341.09121,[M+H]+,20.0,test,O=c1ccc(-c2ccncc2)nn1C1CN(c2ncc(Cl)cn2)C1 +515661,O=c1ccc(-c2ccncc2)nn1C1CN(c2ncc(Cl)cn2)C1,341.09121,[M+H]+,60.0,test,O=c1ccc(-c2ccncc2)nn1C1CN(c2ncc(Cl)cn2)C1 +515662,O=c1ccc(-c2ccncc2)nn1C1CN(c2ncc(Cl)cn2)C1,341.09121,[M+H]+,30.0,test,O=c1ccc(-c2ccncc2)nn1C1CN(c2ncc(Cl)cn2)C1 +515663,O=c1ccc(-c2ccncc2)nn1C1CN(c2ncc(Cl)cn2)C1,341.09121,[M+H]+,20.0,test,O=c1ccc(-c2ccncc2)nn1C1CN(c2ncc(Cl)cn2)C1 +515664,O=c1ccc(-c2ccncc2)nn1C1CN(c2ncc(Cl)cn2)C1,341.09121,[M+H]+,60.0,test,O=c1ccc(-c2ccncc2)nn1C1CN(c2ncc(Cl)cn2)C1 +515665,O=c1ccc(-c2ccncc2)nn1C1CN(c2ncc(Cl)cn2)C1,341.09121,[M+H]+,30.0,test,O=c1ccc(-c2ccncc2)nn1C1CN(c2ncc(Cl)cn2)C1 +515666,O=c1ccc(-c2ccncc2)nn1C1CN(c2ncc(Cl)cn2)C1,341.09121,[M+H]+,20.0,test,O=c1ccc(-c2ccncc2)nn1C1CN(c2ncc(Cl)cn2)C1 +515667,CN(c1nc2cc(Cl)ccc2o1)C1CN(c2nccnc2C#N)C1,341.09121,[M+H]+,20.0,test,CN(c1nc2cc(Cl)ccc2o1)C1CN(c2nccnc2C#N)C1 +515668,CN(c1nc2cc(Cl)ccc2o1)C1CN(c2nccnc2C#N)C1,341.09121,[M+H]+,20.0,test,CN(c1nc2cc(Cl)ccc2o1)C1CN(c2nccnc2C#N)C1 +515669,CN(c1nc2cc(Cl)ccc2o1)C1CN(c2nccnc2C#N)C1,341.09121,[M+H]+,60.0,test,CN(c1nc2cc(Cl)ccc2o1)C1CN(c2nccnc2C#N)C1 +515670,CN(c1nc2cc(Cl)ccc2o1)C1CN(c2nccnc2C#N)C1,341.09121,[M+H]+,30.0,test,CN(c1nc2cc(Cl)ccc2o1)C1CN(c2nccnc2C#N)C1 +515671,CN(c1nc2cc(Cl)ccc2o1)C1CN(c2nccnc2C#N)C1,341.09121,[M+H]+,20.0,test,CN(c1nc2cc(Cl)ccc2o1)C1CN(c2nccnc2C#N)C1 +515672,Cc1c2ccc(NC(=O)c3cc(OC(F)F)ccc3)cc2n[nH]1,316.09031,[M-H]-,20.0,test,Cc1[nH]nc2cc(NC(=O)c3cccc(OC(F)F)c3)ccc12 +515673,Cc1c2ccc(NC(=O)c3cc(OC(F)F)ccc3)cc2n[nH]1,316.09031,[M-H]-,20.0,test,Cc1[nH]nc2cc(NC(=O)c3cccc(OC(F)F)c3)ccc12 +515674,Cc1c2ccc(NC(=O)c3cc(OC(F)F)ccc3)cc2n[nH]1,316.09031,[M-H]-,60.0,test,Cc1[nH]nc2cc(NC(=O)c3cccc(OC(F)F)c3)ccc12 +515675,Cc1c2ccc(NC(=O)c3cc(OC(F)F)ccc3)cc2n[nH]1,316.09031,[M-H]-,20.0,test,Cc1[nH]nc2cc(NC(=O)c3cccc(OC(F)F)c3)ccc12 +515676,Cc1c2ccc(NC(=O)c3cc(OC(F)F)ccc3)cc2n[nH]1,316.09031,[M-H]-,45.0,test,Cc1[nH]nc2cc(NC(=O)c3cccc(OC(F)F)c3)ccc12 +515677,Cc1c2ccc(NC(=O)c3cc(OC(F)F)ccc3)cc2n[nH]1,316.09031,[M-H]-,60.0,test,Cc1[nH]nc2cc(NC(=O)c3cccc(OC(F)F)c3)ccc12 +515678,Cc1c2ccc(NC(=O)c3cc(OC(F)F)ccc3)cc2n[nH]1,316.09031,[M-H]-,20.0,test,Cc1[nH]nc2cc(NC(=O)c3cccc(OC(F)F)c3)ccc12 +515679,Cc1c2ccc(NC(=O)c3cc(OC(F)F)ccc3)cc2n[nH]1,316.09031,[M-H]-,45.0,test,Cc1[nH]nc2cc(NC(=O)c3cccc(OC(F)F)c3)ccc12 +515680,Cc1c2ccc(NC(=O)c3cc(OC(F)F)ccc3)cc2n[nH]1,352.06698,[M+Cl]-,15.0,test,Cc1[nH]nc2cc(NC(=O)c3cccc(OC(F)F)c3)ccc12 +515681,Cc1c2ccc(NC(=O)c3cc(OC(F)F)ccc3)cc2n[nH]1,352.06698,[M+Cl]-,15.0,test,Cc1[nH]nc2cc(NC(=O)c3cccc(OC(F)F)c3)ccc12 +515682,Cc1c2ccc(NC(=O)c3cc(OC(F)F)ccc3)cc2n[nH]1,362.09579,[M+FA]-,15.0,test,Cc1[nH]nc2cc(NC(=O)c3cccc(OC(F)F)c3)ccc12 +515683,Cc1c2ccc(NC(=O)c3cc(OC(F)F)ccc3)cc2n[nH]1,362.09579,[M+FA]-,15.0,test,Cc1[nH]nc2cc(NC(=O)c3cccc(OC(F)F)c3)ccc12 +515684,Cc1c2ccc(NC(=O)c3cc(OC(F)F)ccc3)cc2n[nH]1,362.09579,[M+FA]-,60.0,test,Cc1[nH]nc2cc(NC(=O)c3cccc(OC(F)F)c3)ccc12 +515685,Cc1c2ccc(NC(=O)c3cc(OC(F)F)ccc3)cc2n[nH]1,362.09579,[M+FA]-,15.0,test,Cc1[nH]nc2cc(NC(=O)c3cccc(OC(F)F)c3)ccc12 +515686,Cc1c2ccc(NC(=O)c3cc(OC(F)F)ccc3)cc2n[nH]1,318.10486,[M+H]+,20.0,test,Cc1[nH]nc2cc(NC(=O)c3cccc(OC(F)F)c3)ccc12 +515687,Cc1c2ccc(NC(=O)c3cc(OC(F)F)ccc3)cc2n[nH]1,318.10486,[M+H]+,20.0,test,Cc1[nH]nc2cc(NC(=O)c3cccc(OC(F)F)c3)ccc12 +515688,Cc1c2ccc(NC(=O)c3cc(OC(F)F)ccc3)cc2n[nH]1,318.10486,[M+H]+,30.0,test,Cc1[nH]nc2cc(NC(=O)c3cccc(OC(F)F)c3)ccc12 +515689,Cc1c2ccc(NC(=O)c3cc(OC(F)F)ccc3)cc2n[nH]1,318.10486,[M+H]+,60.0,test,Cc1[nH]nc2cc(NC(=O)c3cccc(OC(F)F)c3)ccc12 +515690,Cc1c2ccc(NC(=O)c3cc(OC(F)F)ccc3)cc2n[nH]1,318.10486,[M+H]+,20.0,test,Cc1[nH]nc2cc(NC(=O)c3cccc(OC(F)F)c3)ccc12 +515691,Cc1c2ccc(NC(=O)c3cc(OC(F)F)ccc3)cc2n[nH]1,318.10486,[M+H]+,45.0,test,Cc1[nH]nc2cc(NC(=O)c3cccc(OC(F)F)c3)ccc12 +515692,Cc1c2ccc(NC(=O)c3cc(OC(F)F)ccc3)cc2n[nH]1,318.10486,[M+H]+,60.0,test,Cc1[nH]nc2cc(NC(=O)c3cccc(OC(F)F)c3)ccc12 +515693,Cc1c2ccc(NC(=O)c3cc(OC(F)F)ccc3)cc2n[nH]1,318.10486,[M+H]+,20.0,test,Cc1[nH]nc2cc(NC(=O)c3cccc(OC(F)F)c3)ccc12 +515694,COC(=O)c1cc2c(ncn2C)c(F)c1Nc1ccccc1F,318.10486,[M+H]+,20.0,test,COC(=O)c1cc2c(ncn2C)c(F)c1Nc1ccccc1F +515695,COC(=O)c1cc2c(ncn2C)c(F)c1Nc1ccccc1F,318.10486,[M+H]+,20.0,test,COC(=O)c1cc2c(ncn2C)c(F)c1Nc1ccccc1F +515696,COC(=O)c1cc2c(ncn2C)c(F)c1Nc1ccccc1F,318.10486,[M+H]+,60.0,test,COC(=O)c1cc2c(ncn2C)c(F)c1Nc1ccccc1F +515697,COC(=O)c1cc2c(ncn2C)c(F)c1Nc1ccccc1F,318.10486,[M+H]+,20.0,test,COC(=O)c1cc2c(ncn2C)c(F)c1Nc1ccccc1F +515698,COC(=O)c1cc2c(ncn2C)c(F)c1Nc1ccccc1F,318.10486,[M+H]+,60.0,test,COC(=O)c1cc2c(ncn2C)c(F)c1Nc1ccccc1F +515699,Cc1cc(C(=O)Nc2cccc(C(F)(F)F)c2F)nc(C2CC2)n1,340.10675,[M+H]+,20.0,test,Cc1cc(C(=O)Nc2cccc(C(F)(F)F)c2F)nc(C2CC2)n1 +515700,Cc1cc(C(=O)Nc2cccc(C(F)(F)F)c2F)nc(C2CC2)n1,340.10675,[M+H]+,20.0,test,Cc1cc(C(=O)Nc2cccc(C(F)(F)F)c2F)nc(C2CC2)n1 +515701,Cc1cc(C(=O)Nc2cccc(C(F)(F)F)c2F)nc(C2CC2)n1,340.10675,[M+H]+,45.0,test,Cc1cc(C(=O)Nc2cccc(C(F)(F)F)c2F)nc(C2CC2)n1 +515702,Cc1cc(C(=O)Nc2cccc(C(F)(F)F)c2F)nc(C2CC2)n1,340.10675,[M+H]+,60.0,test,Cc1cc(C(=O)Nc2cccc(C(F)(F)F)c2F)nc(C2CC2)n1 +515703,Cc1cc(C(=O)Nc2cccc(C(F)(F)F)c2F)nc(C2CC2)n1,340.10675,[M+H]+,20.0,test,Cc1cc(C(=O)Nc2cccc(C(F)(F)F)c2F)nc(C2CC2)n1 +515704,Cc1cccc(CSc2nnc3sc4ccccc4n23)c1,312.06236,[M+H]+,20.0,test,Cc1cccc(CSc2nnc3sc4ccccc4n23)c1 +515705,Cc1cccc(CSc2nnc3sc4ccccc4n23)c1,312.06236,[M+H]+,20.0,test,Cc1cccc(CSc2nnc3sc4ccccc4n23)c1 +515706,Cc1cccc(CSc2nnc3sc4ccccc4n23)c1,312.06236,[M+H]+,60.0,test,Cc1cccc(CSc2nnc3sc4ccccc4n23)c1 +515707,Cc1cccc(CSc2nnc3sc4ccccc4n23)c1,312.06236,[M+H]+,30.0,test,Cc1cccc(CSc2nnc3sc4ccccc4n23)c1 +515708,Cc1cccc(CSc2nnc3sc4ccccc4n23)c1,312.06236,[M+H]+,20.0,test,Cc1cccc(CSc2nnc3sc4ccccc4n23)c1 +515709,N#CCN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccc2nncn2c1,416.06703,[M+FA]-,20.0,test,N#CCN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccc2nncn2c1 +515710,N#CCN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccc2nncn2c1,416.06703,[M+FA]-,20.0,test,N#CCN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccc2nncn2c1 +515711,N#CCN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccc2nncn2c1,416.06703,[M+FA]-,60.0,test,N#CCN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccc2nncn2c1 +515712,N#CCN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccc2nncn2c1,416.06703,[M+FA]-,15.0,test,N#CCN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccc2nncn2c1 +515713,N#CCN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccc2nncn2c1,416.06703,[M+FA]-,20.0,test,N#CCN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccc2nncn2c1 +515714,N#CCN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccc2nncn2c1,372.0761,[M+H]+,20.0,test,N#CCN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccc2nncn2c1 +515715,N#CCN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccc2nncn2c1,372.0761,[M+H]+,20.0,test,N#CCN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccc2nncn2c1 +515716,N#CCN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccc2nncn2c1,372.0761,[M+H]+,60.0,test,N#CCN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccc2nncn2c1 +515717,N#CCN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccc2nncn2c1,372.0761,[M+H]+,30.0,test,N#CCN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccc2nncn2c1 +515718,N#CCN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccc2nncn2c1,372.0761,[M+H]+,20.0,test,N#CCN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccc2nncn2c1 +515719,N#CCN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccc2nncn2c1,372.0761,[M+H]+,60.0,test,N#CCN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccc2nncn2c1 +515720,N#CCN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccc2nncn2c1,372.0761,[M+H]+,30.0,test,N#CCN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccc2nncn2c1 +515721,N#CCN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccc2nncn2c1,372.0761,[M+H]+,20.0,test,N#CCN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccc2nncn2c1 +515722,Cc1c(S(=O)(=O)N(C)/N=C/c2cnc3ccc(Br)cn23)cc([N+](=O)[O-])cc1,452.00226,[M+H]+,30.0,test,Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnc2ccc(Br)cn12 +515723,Cc1c(S(=O)(=O)N(C)/N=C/c2cnc3ccc(Br)cn23)cc([N+](=O)[O-])cc1,452.00226,[M+H]+,30.0,test,Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnc2ccc(Br)cn12 +515724,Cc1c(S(=O)(=O)N(C)/N=C/c2cnc3ccc(Br)cn23)cc([N+](=O)[O-])cc1,452.00226,[M+H]+,20.0,test,Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnc2ccc(Br)cn12 +515725,Cc1c(S(=O)(=O)N(C)/N=C/c2cnc3ccc(Br)cn23)cc([N+](=O)[O-])cc1,452.00226,[M+H]+,60.0,test,Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnc2ccc(Br)cn12 +515726,Cc1c(S(=O)(=O)N(C)/N=C/c2cnc3ccc(Br)cn23)cc([N+](=O)[O-])cc1,452.00226,[M+H]+,30.0,test,Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnc2ccc(Br)cn12 +515727,O=C(c1ccccc1Br)N1CCCc2ccccc21,316.03315,[M+H]+,20.0,test,O=C(c1ccccc1Br)N1CCCc2ccccc21 +515728,O=C(c1ccccc1Br)N1CCCc2ccccc21,316.03315,[M+H]+,20.0,test,O=C(c1ccccc1Br)N1CCCc2ccccc21 +515729,O=C(c1ccccc1Br)N1CCCc2ccccc21,316.03315,[M+H]+,45.0,test,O=C(c1ccccc1Br)N1CCCc2ccccc21 +515730,O=C(c1ccccc1Br)N1CCCc2ccccc21,316.03315,[M+H]+,60.0,test,O=C(c1ccccc1Br)N1CCCc2ccccc21 +515731,O=C(c1ccccc1Br)N1CCCc2ccccc21,316.03315,[M+H]+,20.0,test,O=C(c1ccccc1Br)N1CCCc2ccccc21 +515732,O=C(c1ccccc1Br)N1CCCc2ccccc21,316.03315,[M+H]+,20.0,test,O=C(c1ccccc1Br)N1CCCc2ccccc21 +515733,O=C(c1ccccc1Br)N1CCCc2ccccc21,316.03315,[M+H]+,45.0,test,O=C(c1ccccc1Br)N1CCCc2ccccc21 +515734,O=C(c1ccccc1Br)N1CCCc2ccccc21,316.03315,[M+H]+,60.0,test,O=C(c1ccccc1Br)N1CCCc2ccccc21 +515735,O=C(c1ccccc1Br)N1CCc2ccccc2C1,316.03315,[M+H]+,20.0,test,O=C(c1ccccc1Br)N1CCc2ccccc2C1 +515736,O=C(c1ccccc1Br)N1CCc2ccccc2C1,316.03315,[M+H]+,20.0,test,O=C(c1ccccc1Br)N1CCc2ccccc2C1 +515737,O=C(c1ccccc1Br)N1CCc2ccccc2C1,316.03315,[M+H]+,45.0,test,O=C(c1ccccc1Br)N1CCc2ccccc2C1 +515738,O=C(c1ccccc1Br)N1CCc2ccccc2C1,316.03315,[M+H]+,60.0,test,O=C(c1ccccc1Br)N1CCc2ccccc2C1 +515739,O=C(c1ccccc1Br)N1CCc2ccccc2C1,316.03315,[M+H]+,20.0,test,O=C(c1ccccc1Br)N1CCc2ccccc2C1 +515740,O=C(c1ccc(Br)cc1)N1CCc2ccccc2C1,316.03315,[M+H]+,45.0,test,O=C(c1ccc(Br)cc1)N1CCc2ccccc2C1 +515741,O=C(c1ccc(Br)cc1)N1CCc2ccccc2C1,316.03315,[M+H]+,45.0,test,O=C(c1ccc(Br)cc1)N1CCc2ccccc2C1 +515742,O=C(c1ccc(Br)cc1)N1CCc2ccccc2C1,316.03315,[M+H]+,45.0,test,O=C(c1ccc(Br)cc1)N1CCc2ccccc2C1 +515743,O=C(c1ccc(Br)cc1)N1CCc2ccccc2C1,316.03315,[M+H]+,20.0,test,O=C(c1ccc(Br)cc1)N1CCc2ccccc2C1 +515744,O=C(c1ccc(Br)cc1)N1CCc2ccccc2C1,316.03315,[M+H]+,60.0,test,O=C(c1ccc(Br)cc1)N1CCc2ccccc2C1 +515745,Cc1ccc(C(=O)C(C)OC(=O)c2ncc(Br)cc2)cc1,348.02298,[M+H]+,20.0,test,Cc1ccc(C(=O)C(C)OC(=O)c2ccc(Br)cn2)cc1 +515746,Cc1ccc(C(=O)C(C)OC(=O)c2ncc(Br)cc2)cc1,348.02298,[M+H]+,20.0,test,Cc1ccc(C(=O)C(C)OC(=O)c2ccc(Br)cn2)cc1 +515747,Cc1ccc(C(=O)C(C)OC(=O)c2ncc(Br)cc2)cc1,348.02298,[M+H]+,60.0,test,Cc1ccc(C(=O)C(C)OC(=O)c2ccc(Br)cn2)cc1 +515748,Cc1ccc(C(=O)C(C)OC(=O)c2ncc(Br)cc2)cc1,348.02298,[M+H]+,30.0,test,Cc1ccc(C(=O)C(C)OC(=O)c2ccc(Br)cn2)cc1 +515749,Cc1ccc(C(=O)C(C)OC(=O)c2ncc(Br)cc2)cc1,348.02298,[M+H]+,20.0,test,Cc1ccc(C(=O)C(C)OC(=O)c2ccc(Br)cn2)cc1 +515750,Cc1ccc(C(=O)C(C)OC(=O)c2ccc(Br)cn2)cc1,348.02298,[M+H]+,20.0,test,Cc1ccc(C(=O)C(C)OC(=O)c2ccc(Br)cn2)cc1 +515751,Cc1ccc(C(=O)C(C)OC(=O)c2ccc(Br)cn2)cc1,348.02298,[M+H]+,20.0,test,Cc1ccc(C(=O)C(C)OC(=O)c2ccc(Br)cn2)cc1 +515752,Cc1ccc(C(=O)C(C)OC(=O)c2ccc(Br)cn2)cc1,348.02298,[M+H]+,60.0,test,Cc1ccc(C(=O)C(C)OC(=O)c2ccc(Br)cn2)cc1 +515753,Cc1ccc(C(=O)C(C)OC(=O)c2ccc(Br)cn2)cc1,348.02298,[M+H]+,30.0,test,Cc1ccc(C(=O)C(C)OC(=O)c2ccc(Br)cn2)cc1 +515754,Cc1ccc(C(=O)C(C)OC(=O)c2ccc(Br)cn2)cc1,348.02298,[M+H]+,20.0,test,Cc1ccc(C(=O)C(C)OC(=O)c2ccc(Br)cn2)cc1 +515755,Cc1ccc(C(=O)C(C)OC(=O)c2ccc(Br)cn2)cc1,348.02298,[M+H]+,60.0,test,Cc1ccc(C(=O)C(C)OC(=O)c2ccc(Br)cn2)cc1 +515756,Cc1ccc(C(=O)C(C)OC(=O)c2ccc(Br)cn2)cc1,348.02298,[M+H]+,30.0,test,Cc1ccc(C(=O)C(C)OC(=O)c2ccc(Br)cn2)cc1 +515757,Cc1ccc(C(=O)C(C)OC(=O)c2ccc(Br)cn2)cc1,348.02298,[M+H]+,20.0,test,Cc1ccc(C(=O)C(C)OC(=O)c2ccc(Br)cn2)cc1 +515758,Cc1cc(NC(=O)c2ccc(Br)cc2)cc2c1OCCO2,348.02298,[M+H]+,20.0,test,Cc1cc(NC(=O)c2ccc(Br)cc2)cc2c1OCCO2 +515759,Cc1cc(NC(=O)c2ccc(Br)cc2)cc2c1OCCO2,348.02298,[M+H]+,20.0,test,Cc1cc(NC(=O)c2ccc(Br)cc2)cc2c1OCCO2 +515760,Cc1cc(NC(=O)c2ccc(Br)cc2)cc2c1OCCO2,348.02298,[M+H]+,45.0,test,Cc1cc(NC(=O)c2ccc(Br)cc2)cc2c1OCCO2 +515761,Cc1cc(NC(=O)c2ccc(Br)cc2)cc2c1OCCO2,348.02298,[M+H]+,60.0,test,Cc1cc(NC(=O)c2ccc(Br)cc2)cc2c1OCCO2 +515762,Cc1cc(NC(=O)c2ccc(Br)cc2)cc2c1OCCO2,348.02298,[M+H]+,20.0,test,Cc1cc(NC(=O)c2ccc(Br)cc2)cc2c1OCCO2 +515763,CCC(=O)Nc1ccc(OC(=O)c2ccccc2Br)cc1,348.02298,[M+H]+,20.0,test,CCC(=O)Nc1ccc(OC(=O)c2ccccc2Br)cc1 +515764,CCC(=O)Nc1ccc(OC(=O)c2ccccc2Br)cc1,348.02298,[M+H]+,20.0,test,CCC(=O)Nc1ccc(OC(=O)c2ccccc2Br)cc1 +515765,CCC(=O)Nc1ccc(OC(=O)c2ccccc2Br)cc1,348.02298,[M+H]+,60.0,test,CCC(=O)Nc1ccc(OC(=O)c2ccccc2Br)cc1 +515766,CCC(=O)Nc1ccc(OC(=O)c2ccccc2Br)cc1,348.02298,[M+H]+,30.0,test,CCC(=O)Nc1ccc(OC(=O)c2ccccc2Br)cc1 +515767,CCC(=O)Nc1ccc(OC(=O)c2ccccc2Br)cc1,348.02298,[M+H]+,20.0,test,CCC(=O)Nc1ccc(OC(=O)c2ccccc2Br)cc1 +515768,O=C(CCCS(=O)(=O)c1ccc(F)cc1)Nc1cccc(Cl)c1Cl,387.99827,[M-H]-,20.0,test,O=C(CCCS(=O)(=O)c1ccc(F)cc1)Nc1cccc(Cl)c1Cl +515769,O=C(CCCS(=O)(=O)c1ccc(F)cc1)Nc1cccc(Cl)c1Cl,387.99827,[M-H]-,20.0,test,O=C(CCCS(=O)(=O)c1ccc(F)cc1)Nc1cccc(Cl)c1Cl +515770,O=C(CCCS(=O)(=O)c1ccc(F)cc1)Nc1cccc(Cl)c1Cl,387.99827,[M-H]-,60.0,test,O=C(CCCS(=O)(=O)c1ccc(F)cc1)Nc1cccc(Cl)c1Cl +515771,O=C(CCCS(=O)(=O)c1ccc(F)cc1)Nc1cccc(Cl)c1Cl,387.99827,[M-H]-,30.0,test,O=C(CCCS(=O)(=O)c1ccc(F)cc1)Nc1cccc(Cl)c1Cl +515772,O=C(CCCS(=O)(=O)c1ccc(F)cc1)Nc1cccc(Cl)c1Cl,387.99827,[M-H]-,20.0,test,O=C(CCCS(=O)(=O)c1ccc(F)cc1)Nc1cccc(Cl)c1Cl +515773,O=C(CCCS(=O)(=O)c1ccc(F)cc1)Nc1cccc(Cl)c1Cl,387.99827,[M-H]-,30.0,test,O=C(CCCS(=O)(=O)c1ccc(F)cc1)Nc1cccc(Cl)c1Cl +515774,O=C(CCCS(=O)(=O)c1ccc(F)cc1)Nc1cccc(Cl)c1Cl,387.99827,[M-H]-,20.0,test,O=C(CCCS(=O)(=O)c1ccc(F)cc1)Nc1cccc(Cl)c1Cl +515775,O=C(CCCS(=O)(=O)c1ccc(F)cc1)Nc1cccc(Cl)c1Cl,387.99827,[M-H]-,60.0,test,O=C(CCCS(=O)(=O)c1ccc(F)cc1)Nc1cccc(Cl)c1Cl +515776,O=C(CCCS(=O)(=O)c1ccc(F)cc1)Nc1cccc(Cl)c1Cl,423.97495,[M+Cl]-,20.0,test,O=C(CCCS(=O)(=O)c1ccc(F)cc1)Nc1cccc(Cl)c1Cl +515777,O=C(CCCS(=O)(=O)c1ccc(F)cc1)Nc1cccc(Cl)c1Cl,423.97495,[M+Cl]-,20.0,test,O=C(CCCS(=O)(=O)c1ccc(F)cc1)Nc1cccc(Cl)c1Cl +515778,O=C(CCCS(=O)(=O)c1ccc(F)cc1)Nc1cccc(Cl)c1Cl,423.97495,[M+Cl]-,60.0,test,O=C(CCCS(=O)(=O)c1ccc(F)cc1)Nc1cccc(Cl)c1Cl +515779,O=C(CCCS(=O)(=O)c1ccc(F)cc1)Nc1cccc(Cl)c1Cl,423.97495,[M+Cl]-,15.0,test,O=C(CCCS(=O)(=O)c1ccc(F)cc1)Nc1cccc(Cl)c1Cl +515780,O=C(CCCS(=O)(=O)c1ccc(F)cc1)Nc1cccc(Cl)c1Cl,423.97495,[M+Cl]-,20.0,test,O=C(CCCS(=O)(=O)c1ccc(F)cc1)Nc1cccc(Cl)c1Cl +515781,O=C(CCCS(=O)(=O)c1ccc(F)cc1)Nc1cccc(Cl)c1Cl,390.01282,[M+H]+,20.0,test,O=C(CCCS(=O)(=O)c1ccc(F)cc1)Nc1cccc(Cl)c1Cl +515782,O=C(CCCS(=O)(=O)c1ccc(F)cc1)Nc1cccc(Cl)c1Cl,390.01282,[M+H]+,20.0,test,O=C(CCCS(=O)(=O)c1ccc(F)cc1)Nc1cccc(Cl)c1Cl +515783,O=C(CCCS(=O)(=O)c1ccc(F)cc1)Nc1cccc(Cl)c1Cl,390.01282,[M+H]+,60.0,test,O=C(CCCS(=O)(=O)c1ccc(F)cc1)Nc1cccc(Cl)c1Cl +515784,O=C(CCCS(=O)(=O)c1ccc(F)cc1)Nc1cccc(Cl)c1Cl,390.01282,[M+H]+,30.0,test,O=C(CCCS(=O)(=O)c1ccc(F)cc1)Nc1cccc(Cl)c1Cl +515785,O=C(CCCS(=O)(=O)c1ccc(F)cc1)Nc1cccc(Cl)c1Cl,390.01282,[M+H]+,20.0,test,O=C(CCCS(=O)(=O)c1ccc(F)cc1)Nc1cccc(Cl)c1Cl +515786,O=C(CCc1ccccc1)N/N=C/c1cccc(Cl)c1Cl,319.04104,[M-H]-,20.0,test,O=C(CCc1ccccc1)N/N=C/c1cccc(Cl)c1Cl +515787,O=C(CCc1ccccc1)N/N=C/c1cccc(Cl)c1Cl,319.04104,[M-H]-,20.0,test,O=C(CCc1ccccc1)N/N=C/c1cccc(Cl)c1Cl +515788,O=C(CCc1ccccc1)N/N=C/c1cccc(Cl)c1Cl,319.04104,[M-H]-,60.0,test,O=C(CCc1ccccc1)N/N=C/c1cccc(Cl)c1Cl +515789,O=C(CCc1ccccc1)N/N=C/c1cccc(Cl)c1Cl,319.04104,[M-H]-,30.0,test,O=C(CCc1ccccc1)N/N=C/c1cccc(Cl)c1Cl +515790,O=C(CCc1ccccc1)N/N=C/c1cccc(Cl)c1Cl,319.04104,[M-H]-,20.0,test,O=C(CCc1ccccc1)N/N=C/c1cccc(Cl)c1Cl +515791,O=C(CCc1ccccc1)N/N=C/c1cccc(Cl)c1Cl,319.04104,[M-H]-,20.0,test,O=C(CCc1ccccc1)N/N=C/c1cccc(Cl)c1Cl +515792,O=C(CCc1ccccc1)N/N=C/c1cccc(Cl)c1Cl,319.04104,[M-H]-,30.0,test,O=C(CCc1ccccc1)N/N=C/c1cccc(Cl)c1Cl +515793,O=C(CCc1ccccc1)N/N=C/c1cccc(Cl)c1Cl,319.04104,[M-H]-,60.0,test,O=C(CCc1ccccc1)N/N=C/c1cccc(Cl)c1Cl +515794,O=C(CCc1ccccc1)N/N=C/c1cccc(Cl)c1Cl,321.05559,[M+H]+,20.0,test,O=C(CCc1ccccc1)N/N=C/c1cccc(Cl)c1Cl +515795,O=C(CCc1ccccc1)N/N=C/c1cccc(Cl)c1Cl,321.05559,[M+H]+,20.0,test,O=C(CCc1ccccc1)N/N=C/c1cccc(Cl)c1Cl +515796,O=C(CCc1ccccc1)N/N=C/c1cccc(Cl)c1Cl,321.05559,[M+H]+,60.0,test,O=C(CCc1ccccc1)N/N=C/c1cccc(Cl)c1Cl +515797,O=C(CCc1ccccc1)N/N=C/c1cccc(Cl)c1Cl,321.05559,[M+H]+,30.0,test,O=C(CCc1ccccc1)N/N=C/c1cccc(Cl)c1Cl +515798,O=C(CCc1ccccc1)N/N=C/c1cccc(Cl)c1Cl,321.05559,[M+H]+,20.0,test,O=C(CCc1ccccc1)N/N=C/c1cccc(Cl)c1Cl +515799,O=C(CCc1ccccc1)N/N=C/c1cccc(Cl)c1Cl,321.05559,[M+H]+,30.0,test,O=C(CCc1ccccc1)N/N=C/c1cccc(Cl)c1Cl +515800,O=C(CCc1ccccc1)N/N=C/c1cccc(Cl)c1Cl,321.05559,[M+H]+,60.0,test,O=C(CCc1ccccc1)N/N=C/c1cccc(Cl)c1Cl +515801,O=C(CCc1ccccc1)N/N=C/c1cccc(Cl)c1Cl,321.05559,[M+H]+,20.0,test,O=C(CCc1ccccc1)N/N=C/c1cccc(Cl)c1Cl +515802,CNC(=O)c1c(NCc2ccc(C#N)cc2)ccc(Cl)c1,298.07526,[M-H]-,20.0,test,CNC(=O)c1cc(Cl)ccc1NCc1ccc(C#N)cc1 +515803,CNC(=O)c1c(NCc2ccc(C#N)cc2)ccc(Cl)c1,298.07526,[M-H]-,20.0,test,CNC(=O)c1cc(Cl)ccc1NCc1ccc(C#N)cc1 +515804,CNC(=O)c1c(NCc2ccc(C#N)cc2)ccc(Cl)c1,298.07526,[M-H]-,60.0,test,CNC(=O)c1cc(Cl)ccc1NCc1ccc(C#N)cc1 +515805,CNC(=O)c1c(NCc2ccc(C#N)cc2)ccc(Cl)c1,298.07526,[M-H]-,30.0,test,CNC(=O)c1cc(Cl)ccc1NCc1ccc(C#N)cc1 +515806,CNC(=O)c1c(NCc2ccc(C#N)cc2)ccc(Cl)c1,298.07526,[M-H]-,20.0,test,CNC(=O)c1cc(Cl)ccc1NCc1ccc(C#N)cc1 +515807,CNC(=O)c1c(NCc2ccc(C#N)cc2)ccc(Cl)c1,298.07526,[M-H]-,60.0,test,CNC(=O)c1cc(Cl)ccc1NCc1ccc(C#N)cc1 +515808,CNC(=O)c1c(NCc2ccc(C#N)cc2)ccc(Cl)c1,298.07526,[M-H]-,30.0,test,CNC(=O)c1cc(Cl)ccc1NCc1ccc(C#N)cc1 +515809,CNC(=O)c1c(NCc2ccc(C#N)cc2)ccc(Cl)c1,298.07526,[M-H]-,20.0,test,CNC(=O)c1cc(Cl)ccc1NCc1ccc(C#N)cc1 +515810,CNC(=O)c1c(NCc2ccc(C#N)cc2)ccc(Cl)c1,344.08074,[M+FA]-,15.0,test,CNC(=O)c1cc(Cl)ccc1NCc1ccc(C#N)cc1 +515811,CNC(=O)c1c(NCc2ccc(C#N)cc2)ccc(Cl)c1,344.08074,[M+FA]-,15.0,test,CNC(=O)c1cc(Cl)ccc1NCc1ccc(C#N)cc1 +515812,CNC(=O)c1c(NCc2ccc(C#N)cc2)ccc(Cl)c1,344.08074,[M+FA]-,20.0,test,CNC(=O)c1cc(Cl)ccc1NCc1ccc(C#N)cc1 +515813,CNC(=O)c1c(NCc2ccc(C#N)cc2)ccc(Cl)c1,344.08074,[M+FA]-,60.0,test,CNC(=O)c1cc(Cl)ccc1NCc1ccc(C#N)cc1 +515814,CNC(=O)c1c(NCc2ccc(C#N)cc2)ccc(Cl)c1,344.08074,[M+FA]-,15.0,test,CNC(=O)c1cc(Cl)ccc1NCc1ccc(C#N)cc1 +515815,CNC(=O)c1c(NCc2ccc(C#N)cc2)ccc(Cl)c1,300.08982,[M+H]+,20.0,test,CNC(=O)c1cc(Cl)ccc1NCc1ccc(C#N)cc1 +515816,CNC(=O)c1c(NCc2ccc(C#N)cc2)ccc(Cl)c1,300.08982,[M+H]+,20.0,test,CNC(=O)c1cc(Cl)ccc1NCc1ccc(C#N)cc1 +515817,CNC(=O)c1c(NCc2ccc(C#N)cc2)ccc(Cl)c1,300.08982,[M+H]+,60.0,test,CNC(=O)c1cc(Cl)ccc1NCc1ccc(C#N)cc1 +515818,CNC(=O)c1c(NCc2ccc(C#N)cc2)ccc(Cl)c1,300.08982,[M+H]+,15.0,test,CNC(=O)c1cc(Cl)ccc1NCc1ccc(C#N)cc1 +515819,CNC(=O)c1c(NCc2ccc(C#N)cc2)ccc(Cl)c1,300.08982,[M+H]+,20.0,test,CNC(=O)c1cc(Cl)ccc1NCc1ccc(C#N)cc1 +515820,CC(C)(Oc1ccc(Cl)cc1)c1nc(-c2ccncc2)no1,316.08473,[M+H]+,20.0,test,CC(C)(Oc1ccc(Cl)cc1)c1nc(-c2ccncc2)no1 +515821,CC(C)(Oc1ccc(Cl)cc1)c1nc(-c2ccncc2)no1,316.08473,[M+H]+,20.0,test,CC(C)(Oc1ccc(Cl)cc1)c1nc(-c2ccncc2)no1 +515822,CC(C)(Oc1ccc(Cl)cc1)c1nc(-c2ccncc2)no1,316.08473,[M+H]+,60.0,test,CC(C)(Oc1ccc(Cl)cc1)c1nc(-c2ccncc2)no1 +515823,CC(C)(Oc1ccc(Cl)cc1)c1nc(-c2ccncc2)no1,316.08473,[M+H]+,30.0,test,CC(C)(Oc1ccc(Cl)cc1)c1nc(-c2ccncc2)no1 +515824,CC(C)(Oc1ccc(Cl)cc1)c1nc(-c2ccncc2)no1,316.08473,[M+H]+,20.0,test,CC(C)(Oc1ccc(Cl)cc1)c1nc(-c2ccncc2)no1 +515825,CC(C)(Oc1ccc(Cl)cc1)c1nc(-c2ccncc2)no1,316.08473,[M+H]+,60.0,test,CC(C)(Oc1ccc(Cl)cc1)c1nc(-c2ccncc2)no1 +515826,CC(C)(Oc1ccc(Cl)cc1)c1nc(-c2ccncc2)no1,316.08473,[M+H]+,30.0,test,CC(C)(Oc1ccc(Cl)cc1)c1nc(-c2ccncc2)no1 +515827,CC(C)(Oc1ccc(Cl)cc1)c1nc(-c2ccncc2)no1,316.08473,[M+H]+,20.0,test,CC(C)(Oc1ccc(Cl)cc1)c1nc(-c2ccncc2)no1 +515828,COc1c(OC)cc2c(Nc3cc(Cl)ccc3)ncnc2c1,314.07018,[M-H]-,20.0,test,COc1cc2ncnc(Nc3cccc(Cl)c3)c2cc1OC +515829,COc1c(OC)cc2c(Nc3cc(Cl)ccc3)ncnc2c1,314.07018,[M-H]-,20.0,test,COc1cc2ncnc(Nc3cccc(Cl)c3)c2cc1OC +515830,COc1c(OC)cc2c(Nc3cc(Cl)ccc3)ncnc2c1,314.07018,[M-H]-,60.0,test,COc1cc2ncnc(Nc3cccc(Cl)c3)c2cc1OC +515831,COc1c(OC)cc2c(Nc3cc(Cl)ccc3)ncnc2c1,314.07018,[M-H]-,30.0,test,COc1cc2ncnc(Nc3cccc(Cl)c3)c2cc1OC +515832,COc1c(OC)cc2c(Nc3cc(Cl)ccc3)ncnc2c1,314.07018,[M-H]-,20.0,test,COc1cc2ncnc(Nc3cccc(Cl)c3)c2cc1OC +515833,COc1c(OC)cc2c(Nc3cc(Cl)ccc3)ncnc2c1,314.07018,[M-H]-,60.0,test,COc1cc2ncnc(Nc3cccc(Cl)c3)c2cc1OC +515834,COc1c(OC)cc2c(Nc3cc(Cl)ccc3)ncnc2c1,314.07018,[M-H]-,30.0,test,COc1cc2ncnc(Nc3cccc(Cl)c3)c2cc1OC +515835,COc1c(OC)cc2c(Nc3cc(Cl)ccc3)ncnc2c1,314.07018,[M-H]-,20.0,test,COc1cc2ncnc(Nc3cccc(Cl)c3)c2cc1OC +515836,COc1c(OC)cc2c(Nc3cc(Cl)ccc3)ncnc2c1,350.04685,[M+Cl]-,20.0,test,COc1cc2ncnc(Nc3cccc(Cl)c3)c2cc1OC +515837,COc1c(OC)cc2c(Nc3cc(Cl)ccc3)ncnc2c1,350.04685,[M+Cl]-,20.0,test,COc1cc2ncnc(Nc3cccc(Cl)c3)c2cc1OC +515838,COc1c(OC)cc2c(Nc3cc(Cl)ccc3)ncnc2c1,350.04685,[M+Cl]-,60.0,test,COc1cc2ncnc(Nc3cccc(Cl)c3)c2cc1OC +515839,COc1c(OC)cc2c(Nc3cc(Cl)ccc3)ncnc2c1,350.04685,[M+Cl]-,15.0,test,COc1cc2ncnc(Nc3cccc(Cl)c3)c2cc1OC +515840,COc1c(OC)cc2c(Nc3cc(Cl)ccc3)ncnc2c1,350.04685,[M+Cl]-,20.0,test,COc1cc2ncnc(Nc3cccc(Cl)c3)c2cc1OC +515841,COc1c(OC)cc2c(Nc3cc(Cl)ccc3)ncnc2c1,316.08473,[M+H]+,60.0,test,COc1cc2ncnc(Nc3cccc(Cl)c3)c2cc1OC +515842,COc1c(OC)cc2c(Nc3cc(Cl)ccc3)ncnc2c1,316.08473,[M+H]+,60.0,test,COc1cc2ncnc(Nc3cccc(Cl)c3)c2cc1OC +515843,COc1c(OC)cc2c(Nc3cc(Cl)ccc3)ncnc2c1,316.08473,[M+H]+,20.0,test,COc1cc2ncnc(Nc3cccc(Cl)c3)c2cc1OC +515844,COc1c(OC)cc2c(Nc3cc(Cl)ccc3)ncnc2c1,316.08473,[M+H]+,60.0,test,COc1cc2ncnc(Nc3cccc(Cl)c3)c2cc1OC +515845,COc1c(OC)cc2c(Nc3cc(Cl)ccc3)ncnc2c1,316.08473,[M+H]+,60.0,test,COc1cc2ncnc(Nc3cccc(Cl)c3)c2cc1OC +515846,CN1C(=O)Cc2cc(NC(=O)Nc3cccc(Cl)c3)ccc21,314.07018,[M-H]-,20.0,test,CN1C(=O)Cc2cc(NC(=O)Nc3cccc(Cl)c3)ccc21 +515847,CN1C(=O)Cc2cc(NC(=O)Nc3cccc(Cl)c3)ccc21,314.07018,[M-H]-,20.0,test,CN1C(=O)Cc2cc(NC(=O)Nc3cccc(Cl)c3)ccc21 +515848,CN1C(=O)Cc2cc(NC(=O)Nc3cccc(Cl)c3)ccc21,314.07018,[M-H]-,60.0,test,CN1C(=O)Cc2cc(NC(=O)Nc3cccc(Cl)c3)ccc21 +515849,CN1C(=O)Cc2cc(NC(=O)Nc3cccc(Cl)c3)ccc21,314.07018,[M-H]-,30.0,test,CN1C(=O)Cc2cc(NC(=O)Nc3cccc(Cl)c3)ccc21 +515850,CN1C(=O)Cc2cc(NC(=O)Nc3cccc(Cl)c3)ccc21,314.07018,[M-H]-,20.0,test,CN1C(=O)Cc2cc(NC(=O)Nc3cccc(Cl)c3)ccc21 +515851,CN1C(=O)Cc2cc(NC(=O)Nc3cccc(Cl)c3)ccc21,314.07018,[M-H]-,30.0,test,CN1C(=O)Cc2cc(NC(=O)Nc3cccc(Cl)c3)ccc21 +515852,CN1C(=O)Cc2cc(NC(=O)Nc3cccc(Cl)c3)ccc21,314.07018,[M-H]-,20.0,test,CN1C(=O)Cc2cc(NC(=O)Nc3cccc(Cl)c3)ccc21 +515853,CN1C(=O)Cc2cc(NC(=O)Nc3cccc(Cl)c3)ccc21,314.07018,[M-H]-,60.0,test,CN1C(=O)Cc2cc(NC(=O)Nc3cccc(Cl)c3)ccc21 +515854,CN1C(=O)Cc2cc(NC(=O)Nc3cccc(Cl)c3)ccc21,350.04685,[M+Cl]-,20.0,test,CN1C(=O)Cc2cc(NC(=O)Nc3cccc(Cl)c3)ccc21 +515855,CN1C(=O)Cc2cc(NC(=O)Nc3cccc(Cl)c3)ccc21,350.04685,[M+Cl]-,20.0,test,CN1C(=O)Cc2cc(NC(=O)Nc3cccc(Cl)c3)ccc21 +515856,CN1C(=O)Cc2cc(NC(=O)Nc3cccc(Cl)c3)ccc21,350.04685,[M+Cl]-,60.0,test,CN1C(=O)Cc2cc(NC(=O)Nc3cccc(Cl)c3)ccc21 +515857,CN1C(=O)Cc2cc(NC(=O)Nc3cccc(Cl)c3)ccc21,350.04685,[M+Cl]-,15.0,test,CN1C(=O)Cc2cc(NC(=O)Nc3cccc(Cl)c3)ccc21 +515858,CN1C(=O)Cc2cc(NC(=O)Nc3cccc(Cl)c3)ccc21,350.04685,[M+Cl]-,20.0,test,CN1C(=O)Cc2cc(NC(=O)Nc3cccc(Cl)c3)ccc21 +515859,CN1C(=O)Cc2cc(NC(=O)Nc3cccc(Cl)c3)ccc21,360.07566,[M+FA]-,20.0,test,CN1C(=O)Cc2cc(NC(=O)Nc3cccc(Cl)c3)ccc21 +515860,CN1C(=O)Cc2cc(NC(=O)Nc3cccc(Cl)c3)ccc21,360.07566,[M+FA]-,20.0,test,CN1C(=O)Cc2cc(NC(=O)Nc3cccc(Cl)c3)ccc21 +515861,CN1C(=O)Cc2cc(NC(=O)Nc3cccc(Cl)c3)ccc21,360.07566,[M+FA]-,60.0,test,CN1C(=O)Cc2cc(NC(=O)Nc3cccc(Cl)c3)ccc21 +515862,CN1C(=O)Cc2cc(NC(=O)Nc3cccc(Cl)c3)ccc21,360.07566,[M+FA]-,15.0,test,CN1C(=O)Cc2cc(NC(=O)Nc3cccc(Cl)c3)ccc21 +515863,CN1C(=O)Cc2cc(NC(=O)Nc3cccc(Cl)c3)ccc21,360.07566,[M+FA]-,20.0,test,CN1C(=O)Cc2cc(NC(=O)Nc3cccc(Cl)c3)ccc21 +515864,CN1C(=O)Cc2cc(NC(=O)Nc3cccc(Cl)c3)ccc21,316.08473,[M+H]+,20.0,test,CN1C(=O)Cc2cc(NC(=O)Nc3cccc(Cl)c3)ccc21 +515865,CN1C(=O)Cc2cc(NC(=O)Nc3cccc(Cl)c3)ccc21,316.08473,[M+H]+,20.0,test,CN1C(=O)Cc2cc(NC(=O)Nc3cccc(Cl)c3)ccc21 +515866,CN1C(=O)Cc2cc(NC(=O)Nc3cccc(Cl)c3)ccc21,316.08473,[M+H]+,60.0,test,CN1C(=O)Cc2cc(NC(=O)Nc3cccc(Cl)c3)ccc21 +515867,CN1C(=O)Cc2cc(NC(=O)Nc3cccc(Cl)c3)ccc21,316.08473,[M+H]+,30.0,test,CN1C(=O)Cc2cc(NC(=O)Nc3cccc(Cl)c3)ccc21 +515868,CN1C(=O)Cc2cc(NC(=O)Nc3cccc(Cl)c3)ccc21,316.08473,[M+H]+,20.0,test,CN1C(=O)Cc2cc(NC(=O)Nc3cccc(Cl)c3)ccc21 +515869,Clc1ccc2oc(N3CC(COc4cccnc4)C3)nc2c1,316.08473,[M+H]+,20.0,test,Clc1ccc2oc(N3CC(COc4cccnc4)C3)nc2c1 +515870,Clc1ccc2oc(N3CC(COc4cccnc4)C3)nc2c1,316.08473,[M+H]+,20.0,test,Clc1ccc2oc(N3CC(COc4cccnc4)C3)nc2c1 +515871,Clc1ccc2oc(N3CC(COc4cccnc4)C3)nc2c1,316.08473,[M+H]+,60.0,test,Clc1ccc2oc(N3CC(COc4cccnc4)C3)nc2c1 +515872,Clc1ccc2oc(N3CC(COc4cccnc4)C3)nc2c1,316.08473,[M+H]+,30.0,test,Clc1ccc2oc(N3CC(COc4cccnc4)C3)nc2c1 +515873,Clc1ccc2oc(N3CC(COc4cccnc4)C3)nc2c1,316.08473,[M+H]+,20.0,test,Clc1ccc2oc(N3CC(COc4cccnc4)C3)nc2c1 +515874,COc1c(C(=O)NCCn2cnc3c(scc3)c2=O)ccc(Cl)c1,362.03716,[M-H]-,20.0,test,COc1cc(Cl)ccc1C(=O)NCCn1cnc2ccsc2c1=O +515875,COc1c(C(=O)NCCn2cnc3c(scc3)c2=O)ccc(Cl)c1,362.03716,[M-H]-,20.0,test,COc1cc(Cl)ccc1C(=O)NCCn1cnc2ccsc2c1=O +515876,COc1c(C(=O)NCCn2cnc3c(scc3)c2=O)ccc(Cl)c1,362.03716,[M-H]-,60.0,test,COc1cc(Cl)ccc1C(=O)NCCn1cnc2ccsc2c1=O +515877,COc1c(C(=O)NCCn2cnc3c(scc3)c2=O)ccc(Cl)c1,362.03716,[M-H]-,15.0,test,COc1cc(Cl)ccc1C(=O)NCCn1cnc2ccsc2c1=O +515878,COc1c(C(=O)NCCn2cnc3c(scc3)c2=O)ccc(Cl)c1,362.03716,[M-H]-,20.0,test,COc1cc(Cl)ccc1C(=O)NCCn1cnc2ccsc2c1=O +515879,COc1c(C(=O)NCCn2cnc3c(scc3)c2=O)ccc(Cl)c1,398.01384,[M+Cl]-,20.0,test,COc1cc(Cl)ccc1C(=O)NCCn1cnc2ccsc2c1=O +515880,COc1c(C(=O)NCCn2cnc3c(scc3)c2=O)ccc(Cl)c1,398.01384,[M+Cl]-,60.0,test,COc1cc(Cl)ccc1C(=O)NCCn1cnc2ccsc2c1=O +515881,COc1c(C(=O)NCCn2cnc3c(scc3)c2=O)ccc(Cl)c1,398.01384,[M+Cl]-,15.0,test,COc1cc(Cl)ccc1C(=O)NCCn1cnc2ccsc2c1=O +515882,COc1c(C(=O)NCCn2cnc3c(scc3)c2=O)ccc(Cl)c1,398.01384,[M+Cl]-,20.0,test,COc1cc(Cl)ccc1C(=O)NCCn1cnc2ccsc2c1=O +515883,COc1c(C(=O)NCCn2cnc3c(scc3)c2=O)ccc(Cl)c1,408.04264,[M+FA]-,20.0,test,COc1cc(Cl)ccc1C(=O)NCCn1cnc2ccsc2c1=O +515884,COc1c(C(=O)NCCn2cnc3c(scc3)c2=O)ccc(Cl)c1,408.04264,[M+FA]-,20.0,test,COc1cc(Cl)ccc1C(=O)NCCn1cnc2ccsc2c1=O +515885,COc1c(C(=O)NCCn2cnc3c(scc3)c2=O)ccc(Cl)c1,408.04264,[M+FA]-,60.0,test,COc1cc(Cl)ccc1C(=O)NCCn1cnc2ccsc2c1=O +515886,COc1c(C(=O)NCCn2cnc3c(scc3)c2=O)ccc(Cl)c1,408.04264,[M+FA]-,15.0,test,COc1cc(Cl)ccc1C(=O)NCCn1cnc2ccsc2c1=O +515887,COc1c(C(=O)NCCn2cnc3c(scc3)c2=O)ccc(Cl)c1,408.04264,[M+FA]-,20.0,test,COc1cc(Cl)ccc1C(=O)NCCn1cnc2ccsc2c1=O +515888,COc1c(C(=O)NCCn2cnc3c(scc3)c2=O)ccc(Cl)c1,364.05172,[M+H]+,20.0,test,COc1cc(Cl)ccc1C(=O)NCCn1cnc2ccsc2c1=O +515889,COc1c(C(=O)NCCn2cnc3c(scc3)c2=O)ccc(Cl)c1,364.05172,[M+H]+,20.0,test,COc1cc(Cl)ccc1C(=O)NCCn1cnc2ccsc2c1=O +515890,COc1c(C(=O)NCCn2cnc3c(scc3)c2=O)ccc(Cl)c1,364.05172,[M+H]+,60.0,test,COc1cc(Cl)ccc1C(=O)NCCn1cnc2ccsc2c1=O +515891,COc1c(C(=O)NCCn2cnc3c(scc3)c2=O)ccc(Cl)c1,364.05172,[M+H]+,30.0,test,COc1cc(Cl)ccc1C(=O)NCCn1cnc2ccsc2c1=O +515892,COc1c(C(=O)NCCn2cnc3c(scc3)c2=O)ccc(Cl)c1,364.05172,[M+H]+,20.0,test,COc1cc(Cl)ccc1C(=O)NCCn1cnc2ccsc2c1=O +515893,Cc1csc(CCNC(=O)c2c(-c3ccccc3)nc(Cl)s2)n1,364.03396,[M+H]+,20.0,test,Cc1csc(CCNC(=O)c2sc(Cl)nc2-c2ccccc2)n1 +515894,Cc1csc(CCNC(=O)c2c(-c3ccccc3)nc(Cl)s2)n1,364.03396,[M+H]+,20.0,test,Cc1csc(CCNC(=O)c2sc(Cl)nc2-c2ccccc2)n1 +515895,Cc1csc(CCNC(=O)c2c(-c3ccccc3)nc(Cl)s2)n1,364.03396,[M+H]+,60.0,test,Cc1csc(CCNC(=O)c2sc(Cl)nc2-c2ccccc2)n1 +515896,Cc1csc(CCNC(=O)c2c(-c3ccccc3)nc(Cl)s2)n1,364.03396,[M+H]+,30.0,test,Cc1csc(CCNC(=O)c2sc(Cl)nc2-c2ccccc2)n1 +515897,Cc1csc(CCNC(=O)c2c(-c3ccccc3)nc(Cl)s2)n1,364.03396,[M+H]+,20.0,test,Cc1csc(CCNC(=O)c2sc(Cl)nc2-c2ccccc2)n1 +515898,COc1ccc(Cl)cc1NC(=O)c1ccc2c(c1)OCCO2,320.06841,[M+H]+,20.0,test,COc1ccc(Cl)cc1NC(=O)c1ccc2c(c1)OCCO2 +515899,COc1ccc(Cl)cc1NC(=O)c1ccc2c(c1)OCCO2,320.06841,[M+H]+,20.0,test,COc1ccc(Cl)cc1NC(=O)c1ccc2c(c1)OCCO2 +515900,COc1ccc(Cl)cc1NC(=O)c1ccc2c(c1)OCCO2,320.06841,[M+H]+,60.0,test,COc1ccc(Cl)cc1NC(=O)c1ccc2c(c1)OCCO2 +515901,COc1ccc(Cl)cc1NC(=O)c1ccc2c(c1)OCCO2,320.06841,[M+H]+,15.0,test,COc1ccc(Cl)cc1NC(=O)c1ccc2c(c1)OCCO2 +515902,COc1ccc(Cl)cc1NC(=O)c1ccc2c(c1)OCCO2,320.06841,[M+H]+,20.0,test,COc1ccc(Cl)cc1NC(=O)c1ccc2c(c1)OCCO2 +515903,O=C(NCC1(c2cccs2)CC1)c1ccccc1C(F)(F)F,326.0821,[M+H]+,20.0,test,O=C(NCC1(c2cccs2)CC1)c1ccccc1C(F)(F)F +515904,O=C(NCC1(c2cccs2)CC1)c1ccccc1C(F)(F)F,326.0821,[M+H]+,20.0,test,O=C(NCC1(c2cccs2)CC1)c1ccccc1C(F)(F)F +515905,O=C(NCC1(c2cccs2)CC1)c1ccccc1C(F)(F)F,326.0821,[M+H]+,60.0,test,O=C(NCC1(c2cccs2)CC1)c1ccccc1C(F)(F)F +515906,O=C(NCC1(c2cccs2)CC1)c1ccccc1C(F)(F)F,326.0821,[M+H]+,30.0,test,O=C(NCC1(c2cccs2)CC1)c1ccccc1C(F)(F)F +515907,O=C(NCC1(c2cccs2)CC1)c1ccccc1C(F)(F)F,326.0821,[M+H]+,20.0,test,O=C(NCC1(c2cccs2)CC1)c1ccccc1C(F)(F)F +515908,O=C(NCC1(c2cccs2)CC1)c1ccccc1C(F)(F)F,326.0821,[M+H]+,30.0,test,O=C(NCC1(c2cccs2)CC1)c1ccccc1C(F)(F)F +515909,O=C(NCC1(c2cccs2)CC1)c1ccccc1C(F)(F)F,326.0821,[M+H]+,60.0,test,O=C(NCC1(c2cccs2)CC1)c1ccccc1C(F)(F)F +515910,O=C(NCC1(c2cccs2)CC1)c1ccccc1C(F)(F)F,326.0821,[M+H]+,20.0,test,O=C(NCC1(c2cccs2)CC1)c1ccccc1C(F)(F)F +515911,Cc1c(C(=O)N2CCOCC2c2nocn2)sc2cccc(F)c12,348.08127,[M+H]+,20.0,test,Cc1c(C(=O)N2CCOCC2c2ncon2)sc2cccc(F)c12 +515912,Cc1c(C(=O)N2CCOCC2c2nocn2)sc2cccc(F)c12,348.08127,[M+H]+,20.0,test,Cc1c(C(=O)N2CCOCC2c2ncon2)sc2cccc(F)c12 +515913,Cc1c(C(=O)N2CCOCC2c2nocn2)sc2cccc(F)c12,348.08127,[M+H]+,60.0,test,Cc1c(C(=O)N2CCOCC2c2ncon2)sc2cccc(F)c12 +515914,Cc1c(C(=O)N2CCOCC2c2nocn2)sc2cccc(F)c12,348.08127,[M+H]+,15.0,test,Cc1c(C(=O)N2CCOCC2c2ncon2)sc2cccc(F)c12 +515915,Cc1c(C(=O)N2CCOCC2c2nocn2)sc2cccc(F)c12,348.08127,[M+H]+,20.0,test,Cc1c(C(=O)N2CCOCC2c2ncon2)sc2cccc(F)c12 +515916,CCOC(=O)CNc1ncncc1-c1nc(-c2ccccc2F)no1,344.11534,[M+H]+,20.0,test,CCOC(=O)CNc1ncncc1-c1nc(-c2ccccc2F)no1 +515917,CCOC(=O)CNc1ncncc1-c1nc(-c2ccccc2F)no1,344.11534,[M+H]+,20.0,test,CCOC(=O)CNc1ncncc1-c1nc(-c2ccccc2F)no1 +515918,CCOC(=O)CNc1ncncc1-c1nc(-c2ccccc2F)no1,344.11534,[M+H]+,60.0,test,CCOC(=O)CNc1ncncc1-c1nc(-c2ccccc2F)no1 +515919,CCOC(=O)CNc1ncncc1-c1nc(-c2ccccc2F)no1,344.11534,[M+H]+,30.0,test,CCOC(=O)CNc1ncncc1-c1nc(-c2ccccc2F)no1 +515920,CCOC(=O)CNc1ncncc1-c1nc(-c2ccccc2F)no1,344.11534,[M+H]+,20.0,test,CCOC(=O)CNc1ncncc1-c1nc(-c2ccccc2F)no1 +515921,O=C(O)c1ccc(CNC(=O)C2CC2c2ccc(F)cc2)s1,318.06057,[M-H]-,20.0,test,O=C(O)c1ccc(CNC(=O)C2CC2c2ccc(F)cc2)s1 +515922,O=C(O)c1ccc(CNC(=O)C2CC2c2ccc(F)cc2)s1,318.06057,[M-H]-,20.0,test,O=C(O)c1ccc(CNC(=O)C2CC2c2ccc(F)cc2)s1 +515923,O=C(O)c1ccc(CNC(=O)C2CC2c2ccc(F)cc2)s1,318.06057,[M-H]-,60.0,test,O=C(O)c1ccc(CNC(=O)C2CC2c2ccc(F)cc2)s1 +515924,O=C(O)c1ccc(CNC(=O)C2CC2c2ccc(F)cc2)s1,318.06057,[M-H]-,15.0,test,O=C(O)c1ccc(CNC(=O)C2CC2c2ccc(F)cc2)s1 +515925,O=C(O)c1ccc(CNC(=O)C2CC2c2ccc(F)cc2)s1,318.06057,[M-H]-,20.0,test,O=C(O)c1ccc(CNC(=O)C2CC2c2ccc(F)cc2)s1 +515926,N#Cc1ccccc1S(=O)(=O)NCCc1cc(C(=O)O)ccc1,329.06015,[M-H]-,20.0,test,N#Cc1ccccc1S(=O)(=O)NCCc1cccc(C(=O)O)c1 +515927,N#Cc1ccccc1S(=O)(=O)NCCc1cc(C(=O)O)ccc1,329.06015,[M-H]-,20.0,test,N#Cc1ccccc1S(=O)(=O)NCCc1cccc(C(=O)O)c1 +515928,N#Cc1ccccc1S(=O)(=O)NCCc1cc(C(=O)O)ccc1,329.06015,[M-H]-,60.0,test,N#Cc1ccccc1S(=O)(=O)NCCc1cccc(C(=O)O)c1 +515929,N#Cc1ccccc1S(=O)(=O)NCCc1cc(C(=O)O)ccc1,329.06015,[M-H]-,30.0,test,N#Cc1ccccc1S(=O)(=O)NCCc1cccc(C(=O)O)c1 +515930,N#Cc1ccccc1S(=O)(=O)NCCc1cc(C(=O)O)ccc1,329.06015,[M-H]-,20.0,test,N#Cc1ccccc1S(=O)(=O)NCCc1cccc(C(=O)O)c1 +515931,N#Cc1ccccc1S(=O)(=O)NCCc1cc(C(=O)O)ccc1,329.06015,[M-H]-,60.0,test,N#Cc1ccccc1S(=O)(=O)NCCc1cccc(C(=O)O)c1 +515932,N#Cc1ccccc1S(=O)(=O)NCCc1cc(C(=O)O)ccc1,329.06015,[M-H]-,30.0,test,N#Cc1ccccc1S(=O)(=O)NCCc1cccc(C(=O)O)c1 +515933,N#Cc1ccccc1S(=O)(=O)NCCc1cc(C(=O)O)ccc1,329.06015,[M-H]-,20.0,test,N#Cc1ccccc1S(=O)(=O)NCCc1cccc(C(=O)O)c1 +515934,N#Cc1ccccc1S(=O)(=O)NCCc1cc(C(=O)O)ccc1,331.0747,[M+H]+,20.0,test,N#Cc1ccccc1S(=O)(=O)NCCc1cccc(C(=O)O)c1 +515935,N#Cc1ccccc1S(=O)(=O)NCCc1cc(C(=O)O)ccc1,331.0747,[M+H]+,20.0,test,N#Cc1ccccc1S(=O)(=O)NCCc1cccc(C(=O)O)c1 +515936,N#Cc1ccccc1S(=O)(=O)NCCc1cc(C(=O)O)ccc1,331.0747,[M+H]+,60.0,test,N#Cc1ccccc1S(=O)(=O)NCCc1cccc(C(=O)O)c1 +515937,N#Cc1ccccc1S(=O)(=O)NCCc1cc(C(=O)O)ccc1,331.0747,[M+H]+,30.0,test,N#Cc1ccccc1S(=O)(=O)NCCc1cccc(C(=O)O)c1 +515938,N#Cc1ccccc1S(=O)(=O)NCCc1cc(C(=O)O)ccc1,331.0747,[M+H]+,20.0,test,N#Cc1ccccc1S(=O)(=O)NCCc1cccc(C(=O)O)c1 +515939,N#Cc1ccccc1S(=O)(=O)NCCc1cc(C(=O)O)ccc1,348.10125,[M+NH4]+,20.0,test,N#Cc1ccccc1S(=O)(=O)NCCc1cccc(C(=O)O)c1 +515940,N#Cc1ccccc1S(=O)(=O)NCCc1cc(C(=O)O)ccc1,348.10125,[M+NH4]+,20.0,test,N#Cc1ccccc1S(=O)(=O)NCCc1cccc(C(=O)O)c1 +515941,N#Cc1ccccc1S(=O)(=O)NCCc1cc(C(=O)O)ccc1,348.10125,[M+NH4]+,60.0,test,N#Cc1ccccc1S(=O)(=O)NCCc1cccc(C(=O)O)c1 +515942,N#Cc1ccccc1S(=O)(=O)NCCc1cc(C(=O)O)ccc1,348.10125,[M+NH4]+,15.0,test,N#Cc1ccccc1S(=O)(=O)NCCc1cccc(C(=O)O)c1 +515943,N#Cc1ccccc1S(=O)(=O)NCCc1cc(C(=O)O)ccc1,348.10125,[M+NH4]+,20.0,test,N#Cc1ccccc1S(=O)(=O)NCCc1cccc(C(=O)O)c1 +515944,O=S(=O)(Nc1cc(-c2cocc2)no1)c1cc2c(cc1)CCC2,329.06015,[M-H]-,20.0,test,O=S(=O)(Nc1cc(-c2ccoc2)no1)c1ccc2c(c1)CCC2 +515945,O=S(=O)(Nc1cc(-c2cocc2)no1)c1cc2c(cc1)CCC2,329.06015,[M-H]-,20.0,test,O=S(=O)(Nc1cc(-c2ccoc2)no1)c1ccc2c(c1)CCC2 +515946,O=S(=O)(Nc1cc(-c2cocc2)no1)c1cc2c(cc1)CCC2,329.06015,[M-H]-,60.0,test,O=S(=O)(Nc1cc(-c2ccoc2)no1)c1ccc2c(c1)CCC2 +515947,O=S(=O)(Nc1cc(-c2cocc2)no1)c1cc2c(cc1)CCC2,329.06015,[M-H]-,20.0,test,O=S(=O)(Nc1cc(-c2ccoc2)no1)c1ccc2c(c1)CCC2 +515948,O=S(=O)(Nc1cc(-c2cocc2)no1)c1cc2c(cc1)CCC2,329.06015,[M-H]-,45.0,test,O=S(=O)(Nc1cc(-c2ccoc2)no1)c1ccc2c(c1)CCC2 +515949,O=S(=O)(Nc1cc(-c2cocc2)no1)c1cc2c(cc1)CCC2,329.06015,[M-H]-,60.0,test,O=S(=O)(Nc1cc(-c2ccoc2)no1)c1ccc2c(c1)CCC2 +515950,O=S(=O)(Nc1cc(-c2cocc2)no1)c1cc2c(cc1)CCC2,329.06015,[M-H]-,20.0,test,O=S(=O)(Nc1cc(-c2ccoc2)no1)c1ccc2c(c1)CCC2 +515951,O=S(=O)(Nc1cc(-c2cocc2)no1)c1cc2c(cc1)CCC2,329.06015,[M-H]-,45.0,test,O=S(=O)(Nc1cc(-c2ccoc2)no1)c1ccc2c(c1)CCC2 +515952,O=S(=O)(Nc1cc(-c2cocc2)no1)c1cc2c(cc1)CCC2,331.0747,[M+H]+,45.0,test,O=S(=O)(Nc1cc(-c2ccoc2)no1)c1ccc2c(c1)CCC2 +515953,O=S(=O)(Nc1cc(-c2cocc2)no1)c1cc2c(cc1)CCC2,331.0747,[M+H]+,45.0,test,O=S(=O)(Nc1cc(-c2ccoc2)no1)c1ccc2c(c1)CCC2 +515954,O=S(=O)(Nc1cc(-c2cocc2)no1)c1cc2c(cc1)CCC2,331.0747,[M+H]+,20.0,test,O=S(=O)(Nc1cc(-c2ccoc2)no1)c1ccc2c(c1)CCC2 +515955,O=S(=O)(Nc1cc(-c2cocc2)no1)c1cc2c(cc1)CCC2,331.0747,[M+H]+,60.0,test,O=S(=O)(Nc1cc(-c2ccoc2)no1)c1ccc2c(c1)CCC2 +515956,O=S(=O)(Nc1cc(-c2cocc2)no1)c1cc2c(cc1)CCC2,331.0747,[M+H]+,45.0,test,O=S(=O)(Nc1cc(-c2ccoc2)no1)c1ccc2c(c1)CCC2 +515957,CC(=O)c1ccc(NC(=O)CSc2ncccc2C(=O)O)cc1,329.06015,[M-H]-,20.0,test,CC(=O)c1ccc(NC(=O)CSc2ncccc2C(=O)O)cc1 +515958,CC(=O)c1ccc(NC(=O)CSc2ncccc2C(=O)O)cc1,329.06015,[M-H]-,20.0,test,CC(=O)c1ccc(NC(=O)CSc2ncccc2C(=O)O)cc1 +515959,CC(=O)c1ccc(NC(=O)CSc2ncccc2C(=O)O)cc1,329.06015,[M-H]-,30.0,test,CC(=O)c1ccc(NC(=O)CSc2ncccc2C(=O)O)cc1 +515960,CC(=O)c1ccc(NC(=O)CSc2ncccc2C(=O)O)cc1,329.06015,[M-H]-,60.0,test,CC(=O)c1ccc(NC(=O)CSc2ncccc2C(=O)O)cc1 +515961,CC(=O)c1ccc(NC(=O)CSc2ncccc2C(=O)O)cc1,329.06015,[M-H]-,15.0,test,CC(=O)c1ccc(NC(=O)CSc2ncccc2C(=O)O)cc1 +515962,CC(=O)c1ccc(NC(=O)CSc2ncccc2C(=O)O)cc1,329.06015,[M-H]-,20.0,test,CC(=O)c1ccc(NC(=O)CSc2ncccc2C(=O)O)cc1 +515963,CC(=O)c1ccc(NC(=O)CSc2ncccc2C(=O)O)cc1,329.06015,[M-H]-,20.0,test,CC(=O)c1ccc(NC(=O)CSc2ncccc2C(=O)O)cc1 +515964,CC(=O)c1ccc(NC(=O)CSc2ncccc2C(=O)O)cc1,329.06015,[M-H]-,60.0,test,CC(=O)c1ccc(NC(=O)CSc2ncccc2C(=O)O)cc1 +515965,CC(=O)c1ccc(NC(=O)CSc2ncccc2C(=O)O)cc1,331.0747,[M+H]+,20.0,test,CC(=O)c1ccc(NC(=O)CSc2ncccc2C(=O)O)cc1 +515966,CC(=O)c1ccc(NC(=O)CSc2ncccc2C(=O)O)cc1,331.0747,[M+H]+,20.0,test,CC(=O)c1ccc(NC(=O)CSc2ncccc2C(=O)O)cc1 +515967,CC(=O)c1ccc(NC(=O)CSc2ncccc2C(=O)O)cc1,331.0747,[M+H]+,60.0,test,CC(=O)c1ccc(NC(=O)CSc2ncccc2C(=O)O)cc1 +515968,CC(=O)c1ccc(NC(=O)CSc2ncccc2C(=O)O)cc1,331.0747,[M+H]+,15.0,test,CC(=O)c1ccc(NC(=O)CSc2ncccc2C(=O)O)cc1 +515969,CC(=O)c1ccc(NC(=O)CSc2ncccc2C(=O)O)cc1,331.0747,[M+H]+,20.0,test,CC(=O)c1ccc(NC(=O)CSc2ncccc2C(=O)O)cc1 +515970,Cc1c(C(=O)OC(C)c2ccncc2)sc(-c2ncccn2)n1,327.09102,[M+H]+,20.0,test,Cc1nc(-c2ncccn2)sc1C(=O)OC(C)c1ccncc1 +515971,Cc1c(C(=O)OC(C)c2ccncc2)sc(-c2ncccn2)n1,327.09102,[M+H]+,20.0,test,Cc1nc(-c2ncccn2)sc1C(=O)OC(C)c1ccncc1 +515972,Cc1c(C(=O)OC(C)c2ccncc2)sc(-c2ncccn2)n1,327.09102,[M+H]+,60.0,test,Cc1nc(-c2ncccn2)sc1C(=O)OC(C)c1ccncc1 +515973,Cc1c(C(=O)OC(C)c2ccncc2)sc(-c2ncccn2)n1,327.09102,[M+H]+,30.0,test,Cc1nc(-c2ncccn2)sc1C(=O)OC(C)c1ccncc1 +515974,Cc1c(C(=O)OC(C)c2ccncc2)sc(-c2ncccn2)n1,327.09102,[M+H]+,20.0,test,Cc1nc(-c2ncccn2)sc1C(=O)OC(C)c1ccncc1 +515975,Cc1c(C(=O)OC(C)c2ccncc2)sc(-c2ncccn2)n1,327.09102,[M+H]+,60.0,test,Cc1nc(-c2ncccn2)sc1C(=O)OC(C)c1ccncc1 +515976,Cc1c(C(=O)OC(C)c2ccncc2)sc(-c2ncccn2)n1,327.09102,[M+H]+,30.0,test,Cc1nc(-c2ncccn2)sc1C(=O)OC(C)c1ccncc1 +515977,Cc1c(C(=O)OC(C)c2ccncc2)sc(-c2ncccn2)n1,327.09102,[M+H]+,20.0,test,Cc1nc(-c2ncccn2)sc1C(=O)OC(C)c1ccncc1 +515978,O=C(NCc1cc(O)ccc1)Nc1nc(-c2ccncc2)cs1,325.07647,[M-H]-,20.0,test,O=C(NCc1cccc(O)c1)Nc1nc(-c2ccncc2)cs1 +515979,O=C(NCc1cc(O)ccc1)Nc1nc(-c2ccncc2)cs1,325.07647,[M-H]-,20.0,test,O=C(NCc1cccc(O)c1)Nc1nc(-c2ccncc2)cs1 +515980,O=C(NCc1cc(O)ccc1)Nc1nc(-c2ccncc2)cs1,325.07647,[M-H]-,60.0,test,O=C(NCc1cccc(O)c1)Nc1nc(-c2ccncc2)cs1 +515981,O=C(NCc1cc(O)ccc1)Nc1nc(-c2ccncc2)cs1,325.07647,[M-H]-,30.0,test,O=C(NCc1cccc(O)c1)Nc1nc(-c2ccncc2)cs1 +515982,O=C(NCc1cc(O)ccc1)Nc1nc(-c2ccncc2)cs1,325.07647,[M-H]-,20.0,test,O=C(NCc1cccc(O)c1)Nc1nc(-c2ccncc2)cs1 +515983,O=C(NCc1cc(O)ccc1)Nc1nc(-c2ccncc2)cs1,327.09102,[M+H]+,20.0,test,O=C(NCc1cccc(O)c1)Nc1nc(-c2ccncc2)cs1 +515984,O=C(NCc1cc(O)ccc1)Nc1nc(-c2ccncc2)cs1,327.09102,[M+H]+,20.0,test,O=C(NCc1cccc(O)c1)Nc1nc(-c2ccncc2)cs1 +515985,O=C(NCc1cc(O)ccc1)Nc1nc(-c2ccncc2)cs1,327.09102,[M+H]+,30.0,test,O=C(NCc1cccc(O)c1)Nc1nc(-c2ccncc2)cs1 +515986,O=C(NCc1cc(O)ccc1)Nc1nc(-c2ccncc2)cs1,327.09102,[M+H]+,60.0,test,O=C(NCc1cccc(O)c1)Nc1nc(-c2ccncc2)cs1 +515987,O=C(NCc1cc(O)ccc1)Nc1nc(-c2ccncc2)cs1,327.09102,[M+H]+,15.0,test,O=C(NCc1cccc(O)c1)Nc1nc(-c2ccncc2)cs1 +515988,O=C(NCc1cc(O)ccc1)Nc1nc(-c2ccncc2)cs1,327.09102,[M+H]+,20.0,test,O=C(NCc1cccc(O)c1)Nc1nc(-c2ccncc2)cs1 +515989,O=C(NCc1cc(O)ccc1)Nc1nc(-c2ccncc2)cs1,327.09102,[M+H]+,60.0,test,O=C(NCc1cccc(O)c1)Nc1nc(-c2ccncc2)cs1 +515990,O=C(NCc1cc(O)ccc1)Nc1nc(-c2ccncc2)cs1,327.09102,[M+H]+,20.0,test,O=C(NCc1cccc(O)c1)Nc1nc(-c2ccncc2)cs1 +515991,Cc1n[nH]c(SCC(=O)Nc2cc3ccccc3cc2)nc1=O,325.07647,[M-H]-,20.0,test,Cc1n[nH]c(SCC(=O)Nc2ccc3ccccc3c2)nc1=O +515992,Cc1n[nH]c(SCC(=O)Nc2cc3ccccc3cc2)nc1=O,325.07647,[M-H]-,20.0,test,Cc1n[nH]c(SCC(=O)Nc2ccc3ccccc3c2)nc1=O +515993,Cc1n[nH]c(SCC(=O)Nc2cc3ccccc3cc2)nc1=O,325.07647,[M-H]-,60.0,test,Cc1n[nH]c(SCC(=O)Nc2ccc3ccccc3c2)nc1=O +515994,Cc1n[nH]c(SCC(=O)Nc2cc3ccccc3cc2)nc1=O,325.07647,[M-H]-,30.0,test,Cc1n[nH]c(SCC(=O)Nc2ccc3ccccc3c2)nc1=O +515995,Cc1n[nH]c(SCC(=O)Nc2cc3ccccc3cc2)nc1=O,325.07647,[M-H]-,20.0,test,Cc1n[nH]c(SCC(=O)Nc2ccc3ccccc3c2)nc1=O +515996,Cc1n[nH]c(SCC(=O)Nc2cc3ccccc3cc2)nc1=O,325.07647,[M-H]-,60.0,test,Cc1n[nH]c(SCC(=O)Nc2ccc3ccccc3c2)nc1=O +515997,Cc1n[nH]c(SCC(=O)Nc2cc3ccccc3cc2)nc1=O,325.07647,[M-H]-,30.0,test,Cc1n[nH]c(SCC(=O)Nc2ccc3ccccc3c2)nc1=O +515998,Cc1n[nH]c(SCC(=O)Nc2cc3ccccc3cc2)nc1=O,325.07647,[M-H]-,20.0,test,Cc1n[nH]c(SCC(=O)Nc2ccc3ccccc3c2)nc1=O +515999,Cc1n[nH]c(SCC(=O)Nc2cc3ccccc3cc2)nc1=O,327.09102,[M+H]+,20.0,test,Cc1n[nH]c(SCC(=O)Nc2ccc3ccccc3c2)nc1=O +516000,Cc1n[nH]c(SCC(=O)Nc2cc3ccccc3cc2)nc1=O,327.09102,[M+H]+,20.0,test,Cc1n[nH]c(SCC(=O)Nc2ccc3ccccc3c2)nc1=O +516001,Cc1n[nH]c(SCC(=O)Nc2cc3ccccc3cc2)nc1=O,327.09102,[M+H]+,60.0,test,Cc1n[nH]c(SCC(=O)Nc2ccc3ccccc3c2)nc1=O +516002,Cc1n[nH]c(SCC(=O)Nc2cc3ccccc3cc2)nc1=O,327.09102,[M+H]+,15.0,test,Cc1n[nH]c(SCC(=O)Nc2ccc3ccccc3c2)nc1=O +516003,Cc1n[nH]c(SCC(=O)Nc2cc3ccccc3cc2)nc1=O,327.09102,[M+H]+,20.0,test,Cc1n[nH]c(SCC(=O)Nc2ccc3ccccc3c2)nc1=O +516004,O=C(c1cc(-c2cccs2)[nH]n1)N1CC(Oc2cccnc2)C1,325.07647,[M-H]-,20.0,test,O=C(c1cc(-c2cccs2)[nH]n1)N1CC(Oc2cccnc2)C1 +516005,O=C(c1cc(-c2cccs2)[nH]n1)N1CC(Oc2cccnc2)C1,325.07647,[M-H]-,20.0,test,O=C(c1cc(-c2cccs2)[nH]n1)N1CC(Oc2cccnc2)C1 +516006,O=C(c1cc(-c2cccs2)[nH]n1)N1CC(Oc2cccnc2)C1,325.07647,[M-H]-,60.0,test,O=C(c1cc(-c2cccs2)[nH]n1)N1CC(Oc2cccnc2)C1 +516007,O=C(c1cc(-c2cccs2)[nH]n1)N1CC(Oc2cccnc2)C1,325.07647,[M-H]-,30.0,test,O=C(c1cc(-c2cccs2)[nH]n1)N1CC(Oc2cccnc2)C1 +516008,O=C(c1cc(-c2cccs2)[nH]n1)N1CC(Oc2cccnc2)C1,325.07647,[M-H]-,20.0,test,O=C(c1cc(-c2cccs2)[nH]n1)N1CC(Oc2cccnc2)C1 +516009,O=C(c1cc(-c2cccs2)[nH]n1)N1CC(Oc2cccnc2)C1,325.07647,[M-H]-,30.0,test,O=C(c1cc(-c2cccs2)[nH]n1)N1CC(Oc2cccnc2)C1 +516010,O=C(c1cc(-c2cccs2)[nH]n1)N1CC(Oc2cccnc2)C1,325.07647,[M-H]-,60.0,test,O=C(c1cc(-c2cccs2)[nH]n1)N1CC(Oc2cccnc2)C1 +516011,O=C(c1cc(-c2cccs2)[nH]n1)N1CC(Oc2cccnc2)C1,325.07647,[M-H]-,20.0,test,O=C(c1cc(-c2cccs2)[nH]n1)N1CC(Oc2cccnc2)C1 +516012,O=C(c1cc(-c2cccs2)[nH]n1)N1CC(Oc2cccnc2)C1,361.05315,[M+Cl]-,20.0,test,O=C(c1cc(-c2cccs2)[nH]n1)N1CC(Oc2cccnc2)C1 +516013,O=C(c1cc(-c2cccs2)[nH]n1)N1CC(Oc2cccnc2)C1,361.05315,[M+Cl]-,20.0,test,O=C(c1cc(-c2cccs2)[nH]n1)N1CC(Oc2cccnc2)C1 +516014,O=C(c1cc(-c2cccs2)[nH]n1)N1CC(Oc2cccnc2)C1,361.05315,[M+Cl]-,60.0,test,O=C(c1cc(-c2cccs2)[nH]n1)N1CC(Oc2cccnc2)C1 +516015,O=C(c1cc(-c2cccs2)[nH]n1)N1CC(Oc2cccnc2)C1,361.05315,[M+Cl]-,15.0,test,O=C(c1cc(-c2cccs2)[nH]n1)N1CC(Oc2cccnc2)C1 +516016,O=C(c1cc(-c2cccs2)[nH]n1)N1CC(Oc2cccnc2)C1,361.05315,[M+Cl]-,20.0,test,O=C(c1cc(-c2cccs2)[nH]n1)N1CC(Oc2cccnc2)C1 +516017,Cc1nnsc1C(=O)NCc1cccc(Oc2ccccn2)c1,325.07647,[M-H]-,20.0,test,Cc1nnsc1C(=O)NCc1cccc(Oc2ccccn2)c1 +516018,Cc1nnsc1C(=O)NCc1cccc(Oc2ccccn2)c1,325.07647,[M-H]-,20.0,test,Cc1nnsc1C(=O)NCc1cccc(Oc2ccccn2)c1 +516019,Cc1nnsc1C(=O)NCc1cccc(Oc2ccccn2)c1,325.07647,[M-H]-,60.0,test,Cc1nnsc1C(=O)NCc1cccc(Oc2ccccn2)c1 +516020,Cc1nnsc1C(=O)NCc1cccc(Oc2ccccn2)c1,325.07647,[M-H]-,15.0,test,Cc1nnsc1C(=O)NCc1cccc(Oc2ccccn2)c1 +516021,Cc1nnsc1C(=O)NCc1cccc(Oc2ccccn2)c1,325.07647,[M-H]-,20.0,test,Cc1nnsc1C(=O)NCc1cccc(Oc2ccccn2)c1 +516022,Cc1nnsc1C(=O)NCc1cccc(Oc2ccccn2)c1,325.07647,[M-H]-,20.0,test,Cc1nnsc1C(=O)NCc1cccc(Oc2ccccn2)c1 +516023,Cc1nnsc1C(=O)NCc1cccc(Oc2ccccn2)c1,325.07647,[M-H]-,15.0,test,Cc1nnsc1C(=O)NCc1cccc(Oc2ccccn2)c1 +516024,Cc1nnsc1C(=O)NCc1cccc(Oc2ccccn2)c1,325.07647,[M-H]-,60.0,test,Cc1nnsc1C(=O)NCc1cccc(Oc2ccccn2)c1 +516025,Cc1nnsc1C(=O)NCc1cccc(Oc2ccccn2)c1,361.05315,[M+Cl]-,20.0,test,Cc1nnsc1C(=O)NCc1cccc(Oc2ccccn2)c1 +516026,Cc1nnsc1C(=O)NCc1cccc(Oc2ccccn2)c1,361.05315,[M+Cl]-,20.0,test,Cc1nnsc1C(=O)NCc1cccc(Oc2ccccn2)c1 +516027,Cc1nnsc1C(=O)NCc1cccc(Oc2ccccn2)c1,361.05315,[M+Cl]-,15.0,test,Cc1nnsc1C(=O)NCc1cccc(Oc2ccccn2)c1 +516028,Cc1nnsc1C(=O)NCc1cccc(Oc2ccccn2)c1,361.05315,[M+Cl]-,20.0,test,Cc1nnsc1C(=O)NCc1cccc(Oc2ccccn2)c1 +516029,Cc1nnsc1C(=O)NCc1cccc(Oc2ccccn2)c1,361.05315,[M+Cl]-,20.0,test,Cc1nnsc1C(=O)NCc1cccc(Oc2ccccn2)c1 +516030,Cc1nnsc1C(=O)NCc1cccc(Oc2ccccn2)c1,361.05315,[M+Cl]-,15.0,test,Cc1nnsc1C(=O)NCc1cccc(Oc2ccccn2)c1 +516031,Cc1nnsc1C(=O)NCc1cccc(Oc2ccccn2)c1,361.05315,[M+Cl]-,60.0,test,Cc1nnsc1C(=O)NCc1cccc(Oc2ccccn2)c1 +516032,COc1ccc(CC(=O)Nc2nnc(-c3cccnc3)s2)cc1,325.07647,[M-H]-,20.0,test,COc1ccc(CC(=O)Nc2nnc(-c3cccnc3)s2)cc1 +516033,COc1ccc(CC(=O)Nc2nnc(-c3cccnc3)s2)cc1,325.07647,[M-H]-,20.0,test,COc1ccc(CC(=O)Nc2nnc(-c3cccnc3)s2)cc1 +516034,COc1ccc(CC(=O)Nc2nnc(-c3cccnc3)s2)cc1,325.07647,[M-H]-,45.0,test,COc1ccc(CC(=O)Nc2nnc(-c3cccnc3)s2)cc1 +516035,COc1ccc(CC(=O)Nc2nnc(-c3cccnc3)s2)cc1,325.07647,[M-H]-,60.0,test,COc1ccc(CC(=O)Nc2nnc(-c3cccnc3)s2)cc1 +516036,COc1ccc(CC(=O)Nc2nnc(-c3cccnc3)s2)cc1,325.07647,[M-H]-,20.0,test,COc1ccc(CC(=O)Nc2nnc(-c3cccnc3)s2)cc1 +516037,COc1ccc(CC(=O)Nc2nnc(-c3cccnc3)s2)cc1,325.07647,[M-H]-,20.0,test,COc1ccc(CC(=O)Nc2nnc(-c3cccnc3)s2)cc1 +516038,COc1ccc(CC(=O)Nc2nnc(-c3cccnc3)s2)cc1,325.07647,[M-H]-,45.0,test,COc1ccc(CC(=O)Nc2nnc(-c3cccnc3)s2)cc1 +516039,COc1ccc(CC(=O)Nc2nnc(-c3cccnc3)s2)cc1,325.07647,[M-H]-,60.0,test,COc1ccc(CC(=O)Nc2nnc(-c3cccnc3)s2)cc1 +516040,Cc1n[nH]c(SCC(=O)Nc2ccc3ccccc3c2)nc1=O,325.07647,[M-H]-,20.0,test,Cc1n[nH]c(SCC(=O)Nc2ccc3ccccc3c2)nc1=O +516041,Cc1n[nH]c(SCC(=O)Nc2ccc3ccccc3c2)nc1=O,325.07647,[M-H]-,20.0,test,Cc1n[nH]c(SCC(=O)Nc2ccc3ccccc3c2)nc1=O +516042,Cc1n[nH]c(SCC(=O)Nc2ccc3ccccc3c2)nc1=O,325.07647,[M-H]-,60.0,test,Cc1n[nH]c(SCC(=O)Nc2ccc3ccccc3c2)nc1=O +516043,Cc1n[nH]c(SCC(=O)Nc2ccc3ccccc3c2)nc1=O,325.07647,[M-H]-,30.0,test,Cc1n[nH]c(SCC(=O)Nc2ccc3ccccc3c2)nc1=O +516044,Cc1n[nH]c(SCC(=O)Nc2ccc3ccccc3c2)nc1=O,325.07647,[M-H]-,20.0,test,Cc1n[nH]c(SCC(=O)Nc2ccc3ccccc3c2)nc1=O +516045,Cc1n[nH]c(SCC(=O)Nc2ccc3ccccc3c2)nc1=O,325.07647,[M-H]-,30.0,test,Cc1n[nH]c(SCC(=O)Nc2ccc3ccccc3c2)nc1=O +516046,Cc1n[nH]c(SCC(=O)Nc2ccc3ccccc3c2)nc1=O,325.07647,[M-H]-,20.0,test,Cc1n[nH]c(SCC(=O)Nc2ccc3ccccc3c2)nc1=O +516047,Cc1n[nH]c(SCC(=O)Nc2ccc3ccccc3c2)nc1=O,325.07647,[M-H]-,60.0,test,Cc1n[nH]c(SCC(=O)Nc2ccc3ccccc3c2)nc1=O +516048,Cn1nc(C(=O)NCc2cccnc2-c2cccs2)ccc1=O,325.07647,[M-H]-,30.0,test,Cn1nc(C(=O)NCc2cccnc2-c2cccs2)ccc1=O +516049,Cn1nc(C(=O)NCc2cccnc2-c2cccs2)ccc1=O,325.07647,[M-H]-,30.0,test,Cn1nc(C(=O)NCc2cccnc2-c2cccs2)ccc1=O +516050,Cn1nc(C(=O)NCc2cccnc2-c2cccs2)ccc1=O,325.07647,[M-H]-,20.0,test,Cn1nc(C(=O)NCc2cccnc2-c2cccs2)ccc1=O +516051,Cn1nc(C(=O)NCc2cccnc2-c2cccs2)ccc1=O,325.07647,[M-H]-,60.0,test,Cn1nc(C(=O)NCc2cccnc2-c2cccs2)ccc1=O +516052,Cn1nc(C(=O)NCc2cccnc2-c2cccs2)ccc1=O,325.07647,[M-H]-,30.0,test,Cn1nc(C(=O)NCc2cccnc2-c2cccs2)ccc1=O +516053,CC(=O)c1sc(NC(=O)c2ccnn2C)nc1-c1ccccc1,325.07647,[M-H]-,20.0,test,CC(=O)c1sc(NC(=O)c2ccnn2C)nc1-c1ccccc1 +516054,CC(=O)c1sc(NC(=O)c2ccnn2C)nc1-c1ccccc1,325.07647,[M-H]-,20.0,test,CC(=O)c1sc(NC(=O)c2ccnn2C)nc1-c1ccccc1 +516055,CC(=O)c1sc(NC(=O)c2ccnn2C)nc1-c1ccccc1,325.07647,[M-H]-,60.0,test,CC(=O)c1sc(NC(=O)c2ccnn2C)nc1-c1ccccc1 +516056,CC(=O)c1sc(NC(=O)c2ccnn2C)nc1-c1ccccc1,325.07647,[M-H]-,20.0,test,CC(=O)c1sc(NC(=O)c2ccnn2C)nc1-c1ccccc1 +516057,CC(=O)c1sc(NC(=O)c2ccnn2C)nc1-c1ccccc1,325.07647,[M-H]-,60.0,test,CC(=O)c1sc(NC(=O)c2ccnn2C)nc1-c1ccccc1 +516058,CC(=O)c1sc(NC(=O)c2ccnn2C)nc1-c1ccccc1,325.07647,[M-H]-,20.0,test,CC(=O)c1sc(NC(=O)c2ccnn2C)nc1-c1ccccc1 +516059,CCC(=O)Nc1nc2ccc(NC(=O)c3cccnc3)cc2s1,325.07647,[M-H]-,20.0,test,CCC(=O)Nc1nc2ccc(NC(=O)c3cccnc3)cc2s1 +516060,CCC(=O)Nc1nc2ccc(NC(=O)c3cccnc3)cc2s1,325.07647,[M-H]-,20.0,test,CCC(=O)Nc1nc2ccc(NC(=O)c3cccnc3)cc2s1 +516061,CCC(=O)Nc1nc2ccc(NC(=O)c3cccnc3)cc2s1,325.07647,[M-H]-,45.0,test,CCC(=O)Nc1nc2ccc(NC(=O)c3cccnc3)cc2s1 +516062,CCC(=O)Nc1nc2ccc(NC(=O)c3cccnc3)cc2s1,325.07647,[M-H]-,60.0,test,CCC(=O)Nc1nc2ccc(NC(=O)c3cccnc3)cc2s1 +516063,CCC(=O)Nc1nc2ccc(NC(=O)c3cccnc3)cc2s1,325.07647,[M-H]-,20.0,test,CCC(=O)Nc1nc2ccc(NC(=O)c3cccnc3)cc2s1 +516064,CCC(=O)Nc1nc2ccc(NC(=O)c3cccnc3)cc2s1,325.07647,[M-H]-,45.0,test,CCC(=O)Nc1nc2ccc(NC(=O)c3cccnc3)cc2s1 +516065,CCC(=O)Nc1nc2ccc(NC(=O)c3cccnc3)cc2s1,325.07647,[M-H]-,20.0,test,CCC(=O)Nc1nc2ccc(NC(=O)c3cccnc3)cc2s1 +516066,CCC(=O)Nc1nc2ccc(NC(=O)c3cccnc3)cc2s1,325.07647,[M-H]-,60.0,test,CCC(=O)Nc1nc2ccc(NC(=O)c3cccnc3)cc2s1 +516067,COc1ccc(Cc2nn3c(-c4ccoc4C)nnc3s2)cc1,327.09102,[M+H]+,20.0,test,COc1ccc(Cc2nn3c(-c4ccoc4C)nnc3s2)cc1 +516068,COc1ccc(Cc2nn3c(-c4ccoc4C)nnc3s2)cc1,327.09102,[M+H]+,20.0,test,COc1ccc(Cc2nn3c(-c4ccoc4C)nnc3s2)cc1 +516069,COc1ccc(Cc2nn3c(-c4ccoc4C)nnc3s2)cc1,327.09102,[M+H]+,45.0,test,COc1ccc(Cc2nn3c(-c4ccoc4C)nnc3s2)cc1 +516070,COc1ccc(Cc2nn3c(-c4ccoc4C)nnc3s2)cc1,327.09102,[M+H]+,60.0,test,COc1ccc(Cc2nn3c(-c4ccoc4C)nnc3s2)cc1 +516071,COc1ccc(Cc2nn3c(-c4ccoc4C)nnc3s2)cc1,327.09102,[M+H]+,20.0,test,COc1ccc(Cc2nn3c(-c4ccoc4C)nnc3s2)cc1 +516072,COc1ccc(Cc2nn3c(-c4ccoc4C)nnc3s2)cc1,327.09102,[M+H]+,60.0,test,COc1ccc(Cc2nn3c(-c4ccoc4C)nnc3s2)cc1 +516073,COc1ccc(Cc2nn3c(-c4ccoc4C)nnc3s2)cc1,327.09102,[M+H]+,20.0,test,COc1ccc(Cc2nn3c(-c4ccoc4C)nnc3s2)cc1 +516074,COc1ccc(Cc2nn3c(-c4ccoc4C)nnc3s2)cc1,327.09102,[M+H]+,45.0,test,COc1ccc(Cc2nn3c(-c4ccoc4C)nnc3s2)cc1 +516075,Cc1n[nH]c(SCC(=O)Nc2ccc3ccccc3c2)nc1=O,327.09102,[M+H]+,20.0,test,Cc1n[nH]c(SCC(=O)Nc2ccc3ccccc3c2)nc1=O +516076,Cc1n[nH]c(SCC(=O)Nc2ccc3ccccc3c2)nc1=O,327.09102,[M+H]+,20.0,test,Cc1n[nH]c(SCC(=O)Nc2ccc3ccccc3c2)nc1=O +516077,Cc1n[nH]c(SCC(=O)Nc2ccc3ccccc3c2)nc1=O,327.09102,[M+H]+,60.0,test,Cc1n[nH]c(SCC(=O)Nc2ccc3ccccc3c2)nc1=O +516078,Cc1n[nH]c(SCC(=O)Nc2ccc3ccccc3c2)nc1=O,327.09102,[M+H]+,15.0,test,Cc1n[nH]c(SCC(=O)Nc2ccc3ccccc3c2)nc1=O +516079,Cc1n[nH]c(SCC(=O)Nc2ccc3ccccc3c2)nc1=O,327.09102,[M+H]+,20.0,test,Cc1n[nH]c(SCC(=O)Nc2ccc3ccccc3c2)nc1=O +516080,Cc1nnsc1C(=O)NCc1cccc(Oc2ccccn2)c1,327.09102,[M+H]+,20.0,test,Cc1nnsc1C(=O)NCc1cccc(Oc2ccccn2)c1 +516081,Cc1nnsc1C(=O)NCc1cccc(Oc2ccccn2)c1,327.09102,[M+H]+,20.0,test,Cc1nnsc1C(=O)NCc1cccc(Oc2ccccn2)c1 +516082,Cc1nnsc1C(=O)NCc1cccc(Oc2ccccn2)c1,327.09102,[M+H]+,60.0,test,Cc1nnsc1C(=O)NCc1cccc(Oc2ccccn2)c1 +516083,Cc1nnsc1C(=O)NCc1cccc(Oc2ccccn2)c1,327.09102,[M+H]+,15.0,test,Cc1nnsc1C(=O)NCc1cccc(Oc2ccccn2)c1 +516084,Cc1nnsc1C(=O)NCc1cccc(Oc2ccccn2)c1,327.09102,[M+H]+,20.0,test,Cc1nnsc1C(=O)NCc1cccc(Oc2ccccn2)c1 +516085,CC(=O)c1sc(NC(=O)c2ccnn2C)nc1-c1ccccc1,327.09102,[M+H]+,20.0,test,CC(=O)c1sc(NC(=O)c2ccnn2C)nc1-c1ccccc1 +516086,CC(=O)c1sc(NC(=O)c2ccnn2C)nc1-c1ccccc1,327.09102,[M+H]+,20.0,test,CC(=O)c1sc(NC(=O)c2ccnn2C)nc1-c1ccccc1 +516087,CC(=O)c1sc(NC(=O)c2ccnn2C)nc1-c1ccccc1,327.09102,[M+H]+,60.0,test,CC(=O)c1sc(NC(=O)c2ccnn2C)nc1-c1ccccc1 +516088,CC(=O)c1sc(NC(=O)c2ccnn2C)nc1-c1ccccc1,327.09102,[M+H]+,30.0,test,CC(=O)c1sc(NC(=O)c2ccnn2C)nc1-c1ccccc1 +516089,CC(=O)c1sc(NC(=O)c2ccnn2C)nc1-c1ccccc1,327.09102,[M+H]+,20.0,test,CC(=O)c1sc(NC(=O)c2ccnn2C)nc1-c1ccccc1 +516090,CCC(=O)Nc1nc2ccc(NC(=O)c3cccnc3)cc2s1,327.09102,[M+H]+,20.0,test,CCC(=O)Nc1nc2ccc(NC(=O)c3cccnc3)cc2s1 +516091,CCC(=O)Nc1nc2ccc(NC(=O)c3cccnc3)cc2s1,327.09102,[M+H]+,20.0,test,CCC(=O)Nc1nc2ccc(NC(=O)c3cccnc3)cc2s1 +516092,CCC(=O)Nc1nc2ccc(NC(=O)c3cccnc3)cc2s1,327.09102,[M+H]+,60.0,test,CCC(=O)Nc1nc2ccc(NC(=O)c3cccnc3)cc2s1 +516093,CCC(=O)Nc1nc2ccc(NC(=O)c3cccnc3)cc2s1,327.09102,[M+H]+,30.0,test,CCC(=O)Nc1nc2ccc(NC(=O)c3cccnc3)cc2s1 +516094,CCC(=O)Nc1nc2ccc(NC(=O)c3cccnc3)cc2s1,327.09102,[M+H]+,20.0,test,CCC(=O)Nc1nc2ccc(NC(=O)c3cccnc3)cc2s1 +516095,CCC(=O)Nc1nc2ccc(NC(=O)c3cccnc3)cc2s1,327.09102,[M+H]+,30.0,test,CCC(=O)Nc1nc2ccc(NC(=O)c3cccnc3)cc2s1 +516096,CCC(=O)Nc1nc2ccc(NC(=O)c3cccnc3)cc2s1,327.09102,[M+H]+,60.0,test,CCC(=O)Nc1nc2ccc(NC(=O)c3cccnc3)cc2s1 +516097,CCC(=O)Nc1nc2ccc(NC(=O)c3cccnc3)cc2s1,327.09102,[M+H]+,20.0,test,CCC(=O)Nc1nc2ccc(NC(=O)c3cccnc3)cc2s1 +516098,Cn1nc(C(=O)NCc2cccnc2-c2cccs2)ccc1=O,327.09102,[M+H]+,20.0,test,Cn1nc(C(=O)NCc2cccnc2-c2cccs2)ccc1=O +516099,Cn1nc(C(=O)NCc2cccnc2-c2cccs2)ccc1=O,327.09102,[M+H]+,20.0,test,Cn1nc(C(=O)NCc2cccnc2-c2cccs2)ccc1=O +516100,Cn1nc(C(=O)NCc2cccnc2-c2cccs2)ccc1=O,327.09102,[M+H]+,45.0,test,Cn1nc(C(=O)NCc2cccnc2-c2cccs2)ccc1=O +516101,Cn1nc(C(=O)NCc2cccnc2-c2cccs2)ccc1=O,327.09102,[M+H]+,60.0,test,Cn1nc(C(=O)NCc2cccnc2-c2cccs2)ccc1=O +516102,Cn1nc(C(=O)NCc2cccnc2-c2cccs2)ccc1=O,327.09102,[M+H]+,20.0,test,Cn1nc(C(=O)NCc2cccnc2-c2cccs2)ccc1=O +516103,Cn1nc(C(=O)NCc2cccnc2-c2cccs2)ccc1=O,327.09102,[M+H]+,45.0,test,Cn1nc(C(=O)NCc2cccnc2-c2cccs2)ccc1=O +516104,Cn1nc(C(=O)NCc2cccnc2-c2cccs2)ccc1=O,327.09102,[M+H]+,60.0,test,Cn1nc(C(=O)NCc2cccnc2-c2cccs2)ccc1=O +516105,Cn1nc(C(=O)NCc2cccnc2-c2cccs2)ccc1=O,327.09102,[M+H]+,20.0,test,Cn1nc(C(=O)NCc2cccnc2-c2cccs2)ccc1=O +516106,Cn1nnnc1SCC(=O)c1ccc(Oc2ccccc2)cc1,327.09102,[M+H]+,20.0,test,Cn1nnnc1SCC(=O)c1ccc(Oc2ccccc2)cc1 +516107,Cn1nnnc1SCC(=O)c1ccc(Oc2ccccc2)cc1,327.09102,[M+H]+,20.0,test,Cn1nnnc1SCC(=O)c1ccc(Oc2ccccc2)cc1 +516108,Cn1nnnc1SCC(=O)c1ccc(Oc2ccccc2)cc1,327.09102,[M+H]+,60.0,test,Cn1nnnc1SCC(=O)c1ccc(Oc2ccccc2)cc1 +516109,Cn1nnnc1SCC(=O)c1ccc(Oc2ccccc2)cc1,327.09102,[M+H]+,30.0,test,Cn1nnnc1SCC(=O)c1ccc(Oc2ccccc2)cc1 +516110,Cn1nnnc1SCC(=O)c1ccc(Oc2ccccc2)cc1,327.09102,[M+H]+,20.0,test,Cn1nnnc1SCC(=O)c1ccc(Oc2ccccc2)cc1 +516111,Cn1nnnc1SCC(=O)c1ccc(Oc2ccccc2)cc1,327.09102,[M+H]+,30.0,test,Cn1nnnc1SCC(=O)c1ccc(Oc2ccccc2)cc1 +516112,Cn1nnnc1SCC(=O)c1ccc(Oc2ccccc2)cc1,327.09102,[M+H]+,20.0,test,Cn1nnnc1SCC(=O)c1ccc(Oc2ccccc2)cc1 +516113,Cn1nnnc1SCC(=O)c1ccc(Oc2ccccc2)cc1,327.09102,[M+H]+,60.0,test,Cn1nnnc1SCC(=O)c1ccc(Oc2ccccc2)cc1 +516114,O=C(c1cc(-c2cccs2)[nH]n1)N1CC(Oc2cccnc2)C1,327.09102,[M+H]+,20.0,test,O=C(c1cc(-c2cccs2)[nH]n1)N1CC(Oc2cccnc2)C1 +516115,O=C(c1cc(-c2cccs2)[nH]n1)N1CC(Oc2cccnc2)C1,327.09102,[M+H]+,20.0,test,O=C(c1cc(-c2cccs2)[nH]n1)N1CC(Oc2cccnc2)C1 +516116,O=C(c1cc(-c2cccs2)[nH]n1)N1CC(Oc2cccnc2)C1,327.09102,[M+H]+,60.0,test,O=C(c1cc(-c2cccs2)[nH]n1)N1CC(Oc2cccnc2)C1 +516117,O=C(c1cc(-c2cccs2)[nH]n1)N1CC(Oc2cccnc2)C1,327.09102,[M+H]+,30.0,test,O=C(c1cc(-c2cccs2)[nH]n1)N1CC(Oc2cccnc2)C1 +516118,O=C(c1cc(-c2cccs2)[nH]n1)N1CC(Oc2cccnc2)C1,327.09102,[M+H]+,20.0,test,O=C(c1cc(-c2cccs2)[nH]n1)N1CC(Oc2cccnc2)C1 +516119,O=C(c1cc(-c2cccs2)[nH]n1)N1CC(Oc2cccnc2)C1,327.09102,[M+H]+,60.0,test,O=C(c1cc(-c2cccs2)[nH]n1)N1CC(Oc2cccnc2)C1 +516120,O=C(c1cc(-c2cccs2)[nH]n1)N1CC(Oc2cccnc2)C1,327.09102,[M+H]+,30.0,test,O=C(c1cc(-c2cccs2)[nH]n1)N1CC(Oc2cccnc2)C1 +516121,O=C(c1cc(-c2cccs2)[nH]n1)N1CC(Oc2cccnc2)C1,327.09102,[M+H]+,20.0,test,O=C(c1cc(-c2cccs2)[nH]n1)N1CC(Oc2cccnc2)C1 +516122,COc1ccc(CC(=O)Nc2nnc(-c3cccnc3)s2)cc1,327.09102,[M+H]+,30.0,test,COc1ccc(CC(=O)Nc2nnc(-c3cccnc3)s2)cc1 +516123,COc1ccc(CC(=O)Nc2nnc(-c3cccnc3)s2)cc1,327.09102,[M+H]+,30.0,test,COc1ccc(CC(=O)Nc2nnc(-c3cccnc3)s2)cc1 +516124,COc1ccc(CC(=O)Nc2nnc(-c3cccnc3)s2)cc1,327.09102,[M+H]+,60.0,test,COc1ccc(CC(=O)Nc2nnc(-c3cccnc3)s2)cc1 +516125,COc1ccc(CC(=O)Nc2nnc(-c3cccnc3)s2)cc1,327.09102,[M+H]+,20.0,test,COc1ccc(CC(=O)Nc2nnc(-c3cccnc3)s2)cc1 +516126,COc1ccc(CC(=O)Nc2nnc(-c3cccnc3)s2)cc1,327.09102,[M+H]+,30.0,test,COc1ccc(CC(=O)Nc2nnc(-c3cccnc3)s2)cc1 +516127,O=C(NCc1nccnc1-c1cccs1)OCc1cccnc1,327.09102,[M+H]+,20.0,test,O=C(NCc1nccnc1-c1cccs1)OCc1cccnc1 +516128,O=C(NCc1nccnc1-c1cccs1)OCc1cccnc1,327.09102,[M+H]+,20.0,test,O=C(NCc1nccnc1-c1cccs1)OCc1cccnc1 +516129,O=C(NCc1nccnc1-c1cccs1)OCc1cccnc1,327.09102,[M+H]+,60.0,test,O=C(NCc1nccnc1-c1cccs1)OCc1cccnc1 +516130,O=C(NCc1nccnc1-c1cccs1)OCc1cccnc1,327.09102,[M+H]+,30.0,test,O=C(NCc1nccnc1-c1cccs1)OCc1cccnc1 +516131,O=C(NCc1nccnc1-c1cccs1)OCc1cccnc1,327.09102,[M+H]+,20.0,test,O=C(NCc1nccnc1-c1cccs1)OCc1cccnc1 +516132,O=C(NCc1nccnc1-c1cccs1)OCc1cccnc1,327.09102,[M+H]+,30.0,test,O=C(NCc1nccnc1-c1cccs1)OCc1cccnc1 +516133,O=C(NCc1nccnc1-c1cccs1)OCc1cccnc1,327.09102,[M+H]+,60.0,test,O=C(NCc1nccnc1-c1cccs1)OCc1cccnc1 +516134,O=C(NCc1nccnc1-c1cccs1)OCc1cccnc1,327.09102,[M+H]+,20.0,test,O=C(NCc1nccnc1-c1cccs1)OCc1cccnc1 +516135,Cc1c(C(=O)NCc2cc(-n3ccc(C(=O)O)n3)ccc2)nco1,327.10878,[M+H]+,20.0,test,Cc1ocnc1C(=O)NCc1cccc(-n2ccc(C(=O)O)n2)c1 +516136,Cc1c(C(=O)NCc2cc(-n3ccc(C(=O)O)n3)ccc2)nco1,327.10878,[M+H]+,20.0,test,Cc1ocnc1C(=O)NCc1cccc(-n2ccc(C(=O)O)n2)c1 +516137,Cc1c(C(=O)NCc2cc(-n3ccc(C(=O)O)n3)ccc2)nco1,327.10878,[M+H]+,60.0,test,Cc1ocnc1C(=O)NCc1cccc(-n2ccc(C(=O)O)n2)c1 +516138,Cc1c(C(=O)NCc2cc(-n3ccc(C(=O)O)n3)ccc2)nco1,327.10878,[M+H]+,20.0,test,Cc1ocnc1C(=O)NCc1cccc(-n2ccc(C(=O)O)n2)c1 +516139,Cc1c(C(=O)NCc2cc(-n3ccc(C(=O)O)n3)ccc2)nco1,327.10878,[M+H]+,45.0,test,Cc1ocnc1C(=O)NCc1cccc(-n2ccc(C(=O)O)n2)c1 +516140,Cc1c(C(=O)NCc2cc(-n3ccc(C(=O)O)n3)ccc2)nco1,327.10878,[M+H]+,60.0,test,Cc1ocnc1C(=O)NCc1cccc(-n2ccc(C(=O)O)n2)c1 +516141,Cc1c(C(=O)NCc2cc(-n3ccc(C(=O)O)n3)ccc2)nco1,327.10878,[M+H]+,20.0,test,Cc1ocnc1C(=O)NCc1cccc(-n2ccc(C(=O)O)n2)c1 +516142,Cc1c(C(=O)NCc2cc(-n3ccc(C(=O)O)n3)ccc2)nco1,327.10878,[M+H]+,45.0,test,Cc1ocnc1C(=O)NCc1cccc(-n2ccc(C(=O)O)n2)c1 +516143,Cc1c(C(=O)NCc2cc(-n3ccc(C(=O)O)n3)ccc2)nco1,344.13533,[M+NH4]+,15.0,test,Cc1ocnc1C(=O)NCc1cccc(-n2ccc(C(=O)O)n2)c1 +516144,Cc1c(C(=O)NCc2cc(-n3ccc(C(=O)O)n3)ccc2)nco1,344.13533,[M+NH4]+,15.0,test,Cc1ocnc1C(=O)NCc1cccc(-n2ccc(C(=O)O)n2)c1 +516145,Cc1c(C(=O)NCc2cc(-n3ccc(C(=O)O)n3)ccc2)nco1,344.13533,[M+NH4]+,20.0,test,Cc1ocnc1C(=O)NCc1cccc(-n2ccc(C(=O)O)n2)c1 +516146,Cc1c(C(=O)NCc2cc(-n3ccc(C(=O)O)n3)ccc2)nco1,344.13533,[M+NH4]+,60.0,test,Cc1ocnc1C(=O)NCc1cccc(-n2ccc(C(=O)O)n2)c1 +516147,Cc1c(C(=O)NCc2cc(-n3ccc(C(=O)O)n3)ccc2)nco1,344.13533,[M+NH4]+,15.0,test,Cc1ocnc1C(=O)NCc1cccc(-n2ccc(C(=O)O)n2)c1 +516148,O=C(NC(C(=O)O)n1nnc2ccccc21)OCc1ccccc1,325.09423,[M-H]-,20.0,test,O=C(NC(C(=O)O)n1nnc2ccccc21)OCc1ccccc1 +516149,O=C(NC(C(=O)O)n1nnc2ccccc21)OCc1ccccc1,325.09423,[M-H]-,20.0,test,O=C(NC(C(=O)O)n1nnc2ccccc21)OCc1ccccc1 +516150,O=C(NC(C(=O)O)n1nnc2ccccc21)OCc1ccccc1,325.09423,[M-H]-,60.0,test,O=C(NC(C(=O)O)n1nnc2ccccc21)OCc1ccccc1 +516151,O=C(NC(C(=O)O)n1nnc2ccccc21)OCc1ccccc1,325.09423,[M-H]-,15.0,test,O=C(NC(C(=O)O)n1nnc2ccccc21)OCc1ccccc1 +516152,O=C(NC(C(=O)O)n1nnc2ccccc21)OCc1ccccc1,325.09423,[M-H]-,20.0,test,O=C(NC(C(=O)O)n1nnc2ccccc21)OCc1ccccc1 +516153,O=C(NC(C(=O)O)n1nnc2ccccc21)OCc1ccccc1,327.10878,[M+H]+,20.0,test,O=C(NC(C(=O)O)n1nnc2ccccc21)OCc1ccccc1 +516154,O=C(NC(C(=O)O)n1nnc2ccccc21)OCc1ccccc1,327.10878,[M+H]+,20.0,test,O=C(NC(C(=O)O)n1nnc2ccccc21)OCc1ccccc1 +516155,O=C(NC(C(=O)O)n1nnc2ccccc21)OCc1ccccc1,327.10878,[M+H]+,60.0,test,O=C(NC(C(=O)O)n1nnc2ccccc21)OCc1ccccc1 +516156,O=C(NC(C(=O)O)n1nnc2ccccc21)OCc1ccccc1,327.10878,[M+H]+,30.0,test,O=C(NC(C(=O)O)n1nnc2ccccc21)OCc1ccccc1 +516157,O=C(NC(C(=O)O)n1nnc2ccccc21)OCc1ccccc1,327.10878,[M+H]+,20.0,test,O=C(NC(C(=O)O)n1nnc2ccccc21)OCc1ccccc1 +516158,CC(=O)N1CC(c2nc(CN3C(=O)c4ccccc4C3=O)no2)C1,327.10878,[M+H]+,20.0,test,CC(=O)N1CC(c2nc(CN3C(=O)c4ccccc4C3=O)no2)C1 +516159,CC(=O)N1CC(c2nc(CN3C(=O)c4ccccc4C3=O)no2)C1,327.10878,[M+H]+,20.0,test,CC(=O)N1CC(c2nc(CN3C(=O)c4ccccc4C3=O)no2)C1 +516160,CC(=O)N1CC(c2nc(CN3C(=O)c4ccccc4C3=O)no2)C1,327.10878,[M+H]+,60.0,test,CC(=O)N1CC(c2nc(CN3C(=O)c4ccccc4C3=O)no2)C1 +516161,CC(=O)N1CC(c2nc(CN3C(=O)c4ccccc4C3=O)no2)C1,327.10878,[M+H]+,30.0,test,CC(=O)N1CC(c2nc(CN3C(=O)c4ccccc4C3=O)no2)C1 +516162,CC(=O)N1CC(c2nc(CN3C(=O)c4ccccc4C3=O)no2)C1,327.10878,[M+H]+,20.0,test,CC(=O)N1CC(c2nc(CN3C(=O)c4ccccc4C3=O)no2)C1 +516163,CC(=O)N1CC(c2nc(CN3C(=O)c4ccccc4C3=O)no2)C1,327.10878,[M+H]+,60.0,test,CC(=O)N1CC(c2nc(CN3C(=O)c4ccccc4C3=O)no2)C1 +516164,CC(=O)N1CC(c2nc(CN3C(=O)c4ccccc4C3=O)no2)C1,327.10878,[M+H]+,30.0,test,CC(=O)N1CC(c2nc(CN3C(=O)c4ccccc4C3=O)no2)C1 +516165,CC(=O)N1CC(c2nc(CN3C(=O)c4ccccc4C3=O)no2)C1,327.10878,[M+H]+,20.0,test,CC(=O)N1CC(c2nc(CN3C(=O)c4ccccc4C3=O)no2)C1 +516166,CCc1noc(-c2csc(S(=O)(=O)NCc3ccc(Br)cc3)c2)c1,424.96347,[M-H]-,20.0,test,CCc1cc(-c2csc(S(=O)(=O)NCc3ccc(Br)cc3)c2)on1 +516167,CCc1noc(-c2csc(S(=O)(=O)NCc3ccc(Br)cc3)c2)c1,424.96347,[M-H]-,20.0,test,CCc1cc(-c2csc(S(=O)(=O)NCc3ccc(Br)cc3)c2)on1 +516168,CCc1noc(-c2csc(S(=O)(=O)NCc3ccc(Br)cc3)c2)c1,424.96347,[M-H]-,30.0,test,CCc1cc(-c2csc(S(=O)(=O)NCc3ccc(Br)cc3)c2)on1 +516169,CCc1noc(-c2csc(S(=O)(=O)NCc3ccc(Br)cc3)c2)c1,424.96347,[M-H]-,60.0,test,CCc1cc(-c2csc(S(=O)(=O)NCc3ccc(Br)cc3)c2)on1 +516170,CCc1noc(-c2csc(S(=O)(=O)NCc3ccc(Br)cc3)c2)c1,424.96347,[M-H]-,20.0,test,CCc1cc(-c2csc(S(=O)(=O)NCc3ccc(Br)cc3)c2)on1 +516171,CCc1noc(-c2csc(S(=O)(=O)NCc3ccc(Br)cc3)c2)c1,424.96347,[M-H]-,45.0,test,CCc1cc(-c2csc(S(=O)(=O)NCc3ccc(Br)cc3)c2)on1 +516172,CCc1noc(-c2csc(S(=O)(=O)NCc3ccc(Br)cc3)c2)c1,424.96347,[M-H]-,60.0,test,CCc1cc(-c2csc(S(=O)(=O)NCc3ccc(Br)cc3)c2)on1 +516173,CCc1noc(-c2csc(S(=O)(=O)NCc3ccc(Br)cc3)c2)c1,424.96347,[M-H]-,20.0,test,CCc1cc(-c2csc(S(=O)(=O)NCc3ccc(Br)cc3)c2)on1 +516174,CCc1cc(-c2csc(S(=O)(=O)Nc3ccc(C)cc3Br)c2)on1,424.96347,[M-H]-,20.0,test,CCc1cc(-c2csc(S(=O)(=O)Nc3ccc(C)cc3Br)c2)on1 +516175,CCc1cc(-c2csc(S(=O)(=O)Nc3ccc(C)cc3Br)c2)on1,424.96347,[M-H]-,20.0,test,CCc1cc(-c2csc(S(=O)(=O)Nc3ccc(C)cc3Br)c2)on1 +516176,CCc1cc(-c2csc(S(=O)(=O)Nc3ccc(C)cc3Br)c2)on1,424.96347,[M-H]-,45.0,test,CCc1cc(-c2csc(S(=O)(=O)Nc3ccc(C)cc3Br)c2)on1 +516177,CCc1cc(-c2csc(S(=O)(=O)Nc3ccc(C)cc3Br)c2)on1,424.96347,[M-H]-,60.0,test,CCc1cc(-c2csc(S(=O)(=O)Nc3ccc(C)cc3Br)c2)on1 +516178,CCc1cc(-c2csc(S(=O)(=O)Nc3ccc(C)cc3Br)c2)on1,424.96347,[M-H]-,20.0,test,CCc1cc(-c2csc(S(=O)(=O)Nc3ccc(C)cc3Br)c2)on1 +516179,CCc1cc(-c2csc(S(=O)(=O)Nc3ccc(C)cc3Br)c2)on1,424.96347,[M-H]-,60.0,test,CCc1cc(-c2csc(S(=O)(=O)Nc3ccc(C)cc3Br)c2)on1 +516180,CCc1cc(-c2csc(S(=O)(=O)Nc3ccc(C)cc3Br)c2)on1,424.96347,[M-H]-,45.0,test,CCc1cc(-c2csc(S(=O)(=O)Nc3ccc(C)cc3Br)c2)on1 +516181,CCc1cc(-c2csc(S(=O)(=O)Nc3ccc(C)cc3Br)c2)on1,424.96347,[M-H]-,20.0,test,CCc1cc(-c2csc(S(=O)(=O)Nc3ccc(C)cc3Br)c2)on1 +516182,CCc1cc(-c2csc(S(=O)(=O)Nc3ccc(C)cc3Br)c2)on1,426.97802,[M+H]+,20.0,test,CCc1cc(-c2csc(S(=O)(=O)Nc3ccc(C)cc3Br)c2)on1 +516183,CCc1cc(-c2csc(S(=O)(=O)Nc3ccc(C)cc3Br)c2)on1,426.97802,[M+H]+,20.0,test,CCc1cc(-c2csc(S(=O)(=O)Nc3ccc(C)cc3Br)c2)on1 +516184,CCc1cc(-c2csc(S(=O)(=O)Nc3ccc(C)cc3Br)c2)on1,426.97802,[M+H]+,45.0,test,CCc1cc(-c2csc(S(=O)(=O)Nc3ccc(C)cc3Br)c2)on1 +516185,CCc1cc(-c2csc(S(=O)(=O)Nc3ccc(C)cc3Br)c2)on1,426.97802,[M+H]+,60.0,test,CCc1cc(-c2csc(S(=O)(=O)Nc3ccc(C)cc3Br)c2)on1 +516186,CCc1cc(-c2csc(S(=O)(=O)Nc3ccc(C)cc3Br)c2)on1,426.97802,[M+H]+,20.0,test,CCc1cc(-c2csc(S(=O)(=O)Nc3ccc(C)cc3Br)c2)on1 +516187,Cc1ccc(Cn2nc(Br)nc2Sc2ccccc2N)cc1,375.02736,[M+H]+,20.0,test,Cc1ccc(Cn2nc(Br)nc2Sc2ccccc2N)cc1 +516188,Cc1ccc(Cn2nc(Br)nc2Sc2ccccc2N)cc1,375.02736,[M+H]+,20.0,test,Cc1ccc(Cn2nc(Br)nc2Sc2ccccc2N)cc1 +516189,Cc1ccc(Cn2nc(Br)nc2Sc2ccccc2N)cc1,375.02736,[M+H]+,60.0,test,Cc1ccc(Cn2nc(Br)nc2Sc2ccccc2N)cc1 +516190,Cc1ccc(Cn2nc(Br)nc2Sc2ccccc2N)cc1,375.02736,[M+H]+,30.0,test,Cc1ccc(Cn2nc(Br)nc2Sc2ccccc2N)cc1 +516191,Cc1ccc(Cn2nc(Br)nc2Sc2ccccc2N)cc1,375.02736,[M+H]+,20.0,test,Cc1ccc(Cn2nc(Br)nc2Sc2ccccc2N)cc1 +516192,Cc1ccc(Cn2nc(Br)nc2Sc2ccccc2N)cc1,375.02736,[M+H]+,60.0,test,Cc1ccc(Cn2nc(Br)nc2Sc2ccccc2N)cc1 +516193,Cc1ccc(Cn2nc(Br)nc2Sc2ccccc2N)cc1,375.02736,[M+H]+,30.0,test,Cc1ccc(Cn2nc(Br)nc2Sc2ccccc2N)cc1 +516194,Cc1ccc(Cn2nc(Br)nc2Sc2ccccc2N)cc1,375.02736,[M+H]+,20.0,test,Cc1ccc(Cn2nc(Br)nc2Sc2ccccc2N)cc1 +516195,O=C(Nc1cccc(Cl)c1N1CCCC1)c1cccnc1Cl,336.06649,[M+H]+,45.0,test,O=C(Nc1cccc(Cl)c1N1CCCC1)c1cccnc1Cl +516196,O=C(Nc1cccc(Cl)c1N1CCCC1)c1cccnc1Cl,336.06649,[M+H]+,45.0,test,O=C(Nc1cccc(Cl)c1N1CCCC1)c1cccnc1Cl +516197,O=C(Nc1cccc(Cl)c1N1CCCC1)c1cccnc1Cl,336.06649,[M+H]+,45.0,test,O=C(Nc1cccc(Cl)c1N1CCCC1)c1cccnc1Cl +516198,O=C(Nc1cccc(Cl)c1N1CCCC1)c1cccnc1Cl,336.06649,[M+H]+,20.0,test,O=C(Nc1cccc(Cl)c1N1CCCC1)c1cccnc1Cl +516199,O=C(Nc1cccc(Cl)c1N1CCCC1)c1cccnc1Cl,336.06649,[M+H]+,60.0,test,O=C(Nc1cccc(Cl)c1N1CCCC1)c1cccnc1Cl +516200,O=C(Nc1cccc(Cl)c1N1CCCC1)c1cccnc1Cl,336.06649,[M+H]+,60.0,test,O=C(Nc1cccc(Cl)c1N1CCCC1)c1cccnc1Cl +516201,O=C(Nc1cccc(Cl)c1N1CCCC1)c1cccnc1Cl,336.06649,[M+H]+,45.0,test,O=C(Nc1cccc(Cl)c1N1CCCC1)c1cccnc1Cl +516202,O=C(Nc1cccc(Cl)c1N1CCCC1)c1cccnc1Cl,336.06649,[M+H]+,20.0,test,O=C(Nc1cccc(Cl)c1N1CCCC1)c1cccnc1Cl +516203,O=C(COc1c(Cl)cc(Cl)cc1)N1CCC(Oc2ncncc2)C1,368.05632,[M+H]+,20.0,test,O=C(COc1ccc(Cl)cc1Cl)N1CCC(Oc2ccncn2)C1 +516204,O=C(COc1c(Cl)cc(Cl)cc1)N1CCC(Oc2ncncc2)C1,368.05632,[M+H]+,20.0,test,O=C(COc1ccc(Cl)cc1Cl)N1CCC(Oc2ccncn2)C1 +516205,O=C(COc1c(Cl)cc(Cl)cc1)N1CCC(Oc2ncncc2)C1,368.05632,[M+H]+,60.0,test,O=C(COc1ccc(Cl)cc1Cl)N1CCC(Oc2ccncn2)C1 +516206,O=C(COc1c(Cl)cc(Cl)cc1)N1CCC(Oc2ncncc2)C1,368.05632,[M+H]+,30.0,test,O=C(COc1ccc(Cl)cc1Cl)N1CCC(Oc2ccncn2)C1 +516207,O=C(COc1c(Cl)cc(Cl)cc1)N1CCC(Oc2ncncc2)C1,368.05632,[M+H]+,20.0,test,O=C(COc1ccc(Cl)cc1Cl)N1CCC(Oc2ccncn2)C1 +516208,O=C(Cc1c(F)cccc1Cl)NC1CN(c2ccccn2)C1,320.09604,[M+H]+,20.0,test,O=C(Cc1c(F)cccc1Cl)NC1CN(c2ccccn2)C1 +516209,O=C(Cc1c(F)cccc1Cl)NC1CN(c2ccccn2)C1,320.09604,[M+H]+,20.0,test,O=C(Cc1c(F)cccc1Cl)NC1CN(c2ccccn2)C1 +516210,O=C(Cc1c(F)cccc1Cl)NC1CN(c2ccccn2)C1,320.09604,[M+H]+,45.0,test,O=C(Cc1c(F)cccc1Cl)NC1CN(c2ccccn2)C1 +516211,O=C(Cc1c(F)cccc1Cl)NC1CN(c2ccccn2)C1,320.09604,[M+H]+,60.0,test,O=C(Cc1c(F)cccc1Cl)NC1CN(c2ccccn2)C1 +516212,O=C(Cc1c(F)cccc1Cl)NC1CN(c2ccccn2)C1,320.09604,[M+H]+,20.0,test,O=C(Cc1c(F)cccc1Cl)NC1CN(c2ccccn2)C1 +516213,O=C(Cc1c(F)cccc1Cl)NC1CN(c2ccccn2)C1,320.09604,[M+H]+,60.0,test,O=C(Cc1c(F)cccc1Cl)NC1CN(c2ccccn2)C1 +516214,O=C(Cc1c(F)cccc1Cl)NC1CN(c2ccccn2)C1,320.09604,[M+H]+,45.0,test,O=C(Cc1c(F)cccc1Cl)NC1CN(c2ccccn2)C1 +516215,O=C(Cc1c(F)cccc1Cl)NC1CN(c2ccccn2)C1,320.09604,[M+H]+,20.0,test,O=C(Cc1c(F)cccc1Cl)NC1CN(c2ccccn2)C1 +516216,Cc1c(NC(=O)Cc2cc3c(OCCO3)c(Cl)c2)cncc1,317.06984,[M-H]-,30.0,test,Cc1ccncc1NC(=O)Cc1cc(Cl)c2c(c1)OCCO2 +516217,Cc1c(NC(=O)Cc2cc3c(OCCO3)c(Cl)c2)cncc1,317.06984,[M-H]-,30.0,test,Cc1ccncc1NC(=O)Cc1cc(Cl)c2c(c1)OCCO2 +516218,Cc1c(NC(=O)Cc2cc3c(OCCO3)c(Cl)c2)cncc1,317.06984,[M-H]-,20.0,test,Cc1ccncc1NC(=O)Cc1cc(Cl)c2c(c1)OCCO2 +516219,Cc1c(NC(=O)Cc2cc3c(OCCO3)c(Cl)c2)cncc1,317.06984,[M-H]-,60.0,test,Cc1ccncc1NC(=O)Cc1cc(Cl)c2c(c1)OCCO2 +516220,Cc1c(NC(=O)Cc2cc3c(OCCO3)c(Cl)c2)cncc1,317.06984,[M-H]-,30.0,test,Cc1ccncc1NC(=O)Cc1cc(Cl)c2c(c1)OCCO2 +516221,Cc1c(NC(=O)Cc2cc3c(OCCO3)c(Cl)c2)cncc1,319.0844,[M+H]+,20.0,test,Cc1ccncc1NC(=O)Cc1cc(Cl)c2c(c1)OCCO2 +516222,Cc1c(NC(=O)Cc2cc3c(OCCO3)c(Cl)c2)cncc1,319.0844,[M+H]+,20.0,test,Cc1ccncc1NC(=O)Cc1cc(Cl)c2c(c1)OCCO2 +516223,Cc1c(NC(=O)Cc2cc3c(OCCO3)c(Cl)c2)cncc1,319.0844,[M+H]+,60.0,test,Cc1ccncc1NC(=O)Cc1cc(Cl)c2c(c1)OCCO2 +516224,Cc1c(NC(=O)Cc2cc3c(OCCO3)c(Cl)c2)cncc1,319.0844,[M+H]+,20.0,test,Cc1ccncc1NC(=O)Cc1cc(Cl)c2c(c1)OCCO2 +516225,Cc1c(NC(=O)Cc2cc3c(OCCO3)c(Cl)c2)cncc1,319.0844,[M+H]+,45.0,test,Cc1ccncc1NC(=O)Cc1cc(Cl)c2c(c1)OCCO2 +516226,CSc1nc2c(cc(S(=O)(=O)NCCOc3ccc(Cl)cc3)cc2)s1,412.98606,[M-H]-,20.0,test,CSc1nc2ccc(S(=O)(=O)NCCOc3ccc(Cl)cc3)cc2s1 +516227,CSc1nc2c(cc(S(=O)(=O)NCCOc3ccc(Cl)cc3)cc2)s1,412.98606,[M-H]-,20.0,test,CSc1nc2ccc(S(=O)(=O)NCCOc3ccc(Cl)cc3)cc2s1 +516228,CSc1nc2c(cc(S(=O)(=O)NCCOc3ccc(Cl)cc3)cc2)s1,412.98606,[M-H]-,60.0,test,CSc1nc2ccc(S(=O)(=O)NCCOc3ccc(Cl)cc3)cc2s1 +516229,CSc1nc2c(cc(S(=O)(=O)NCCOc3ccc(Cl)cc3)cc2)s1,412.98606,[M-H]-,15.0,test,CSc1nc2ccc(S(=O)(=O)NCCOc3ccc(Cl)cc3)cc2s1 +516230,CSc1nc2c(cc(S(=O)(=O)NCCOc3ccc(Cl)cc3)cc2)s1,412.98606,[M-H]-,20.0,test,CSc1nc2ccc(S(=O)(=O)NCCOc3ccc(Cl)cc3)cc2s1 +516231,CSc1nc2c(cc(S(=O)(=O)NCCOc3ccc(Cl)cc3)cc2)s1,412.98606,[M-H]-,60.0,test,CSc1nc2ccc(S(=O)(=O)NCCOc3ccc(Cl)cc3)cc2s1 +516232,CSc1nc2c(cc(S(=O)(=O)NCCOc3ccc(Cl)cc3)cc2)s1,412.98606,[M-H]-,15.0,test,CSc1nc2ccc(S(=O)(=O)NCCOc3ccc(Cl)cc3)cc2s1 +516233,CSc1nc2c(cc(S(=O)(=O)NCCOc3ccc(Cl)cc3)cc2)s1,412.98606,[M-H]-,20.0,test,CSc1nc2ccc(S(=O)(=O)NCCOc3ccc(Cl)cc3)cc2s1 +516234,CSc1nc2c(cc(S(=O)(=O)NCCOc3ccc(Cl)cc3)cc2)s1,415.00061,[M+H]+,20.0,test,CSc1nc2ccc(S(=O)(=O)NCCOc3ccc(Cl)cc3)cc2s1 +516235,CSc1nc2c(cc(S(=O)(=O)NCCOc3ccc(Cl)cc3)cc2)s1,415.00061,[M+H]+,20.0,test,CSc1nc2ccc(S(=O)(=O)NCCOc3ccc(Cl)cc3)cc2s1 +516236,CSc1nc2c(cc(S(=O)(=O)NCCOc3ccc(Cl)cc3)cc2)s1,415.00061,[M+H]+,60.0,test,CSc1nc2ccc(S(=O)(=O)NCCOc3ccc(Cl)cc3)cc2s1 +516237,CSc1nc2c(cc(S(=O)(=O)NCCOc3ccc(Cl)cc3)cc2)s1,415.00061,[M+H]+,20.0,test,CSc1nc2ccc(S(=O)(=O)NCCOc3ccc(Cl)cc3)cc2s1 +516238,CSc1nc2c(cc(S(=O)(=O)NCCOc3ccc(Cl)cc3)cc2)s1,415.00061,[M+H]+,45.0,test,CSc1nc2ccc(S(=O)(=O)NCCOc3ccc(Cl)cc3)cc2s1 +516239,Clc1ccc(C2CCCN2c2c3cc[nH]c3ncn2)cc1,299.1058,[M+H]+,20.0,test,Clc1ccc(C2CCCN2c2ncnc3[nH]ccc23)cc1 +516240,Clc1ccc(C2CCCN2c2c3cc[nH]c3ncn2)cc1,299.1058,[M+H]+,20.0,test,Clc1ccc(C2CCCN2c2ncnc3[nH]ccc23)cc1 +516241,Clc1ccc(C2CCCN2c2c3cc[nH]c3ncn2)cc1,299.1058,[M+H]+,60.0,test,Clc1ccc(C2CCCN2c2ncnc3[nH]ccc23)cc1 +516242,Clc1ccc(C2CCCN2c2c3cc[nH]c3ncn2)cc1,299.1058,[M+H]+,15.0,test,Clc1ccc(C2CCCN2c2ncnc3[nH]ccc23)cc1 +516243,Clc1ccc(C2CCCN2c2c3cc[nH]c3ncn2)cc1,299.1058,[M+H]+,20.0,test,Clc1ccc(C2CCCN2c2ncnc3[nH]ccc23)cc1 +516244,COC(=O)Cn1c(Sc2cccc(Cl)c2)nc2c(=O)n(C)c(=O)n(C)c21,395.05753,[M+H]+,20.0,test,COC(=O)Cn1c(Sc2cccc(Cl)c2)nc2c(=O)n(C)c(=O)n(C)c21 +516245,COC(=O)Cn1c(Sc2cccc(Cl)c2)nc2c(=O)n(C)c(=O)n(C)c21,395.05753,[M+H]+,20.0,test,COC(=O)Cn1c(Sc2cccc(Cl)c2)nc2c(=O)n(C)c(=O)n(C)c21 +516246,COC(=O)Cn1c(Sc2cccc(Cl)c2)nc2c(=O)n(C)c(=O)n(C)c21,395.05753,[M+H]+,30.0,test,COC(=O)Cn1c(Sc2cccc(Cl)c2)nc2c(=O)n(C)c(=O)n(C)c21 +516247,COC(=O)Cn1c(Sc2cccc(Cl)c2)nc2c(=O)n(C)c(=O)n(C)c21,395.05753,[M+H]+,60.0,test,COC(=O)Cn1c(Sc2cccc(Cl)c2)nc2c(=O)n(C)c(=O)n(C)c21 +516248,COC(=O)Cn1c(Sc2cccc(Cl)c2)nc2c(=O)n(C)c(=O)n(C)c21,395.05753,[M+H]+,20.0,test,COC(=O)Cn1c(Sc2cccc(Cl)c2)nc2c(=O)n(C)c(=O)n(C)c21 +516249,COC(=O)Cn1c(Sc2cccc(Cl)c2)nc2c(=O)n(C)c(=O)n(C)c21,395.05753,[M+H]+,45.0,test,COC(=O)Cn1c(Sc2cccc(Cl)c2)nc2c(=O)n(C)c(=O)n(C)c21 +516250,COC(=O)Cn1c(Sc2cccc(Cl)c2)nc2c(=O)n(C)c(=O)n(C)c21,395.05753,[M+H]+,60.0,test,COC(=O)Cn1c(Sc2cccc(Cl)c2)nc2c(=O)n(C)c(=O)n(C)c21 +516251,COC(=O)Cn1c(Sc2cccc(Cl)c2)nc2c(=O)n(C)c(=O)n(C)c21,395.05753,[M+H]+,20.0,test,COC(=O)Cn1c(Sc2cccc(Cl)c2)nc2c(=O)n(C)c(=O)n(C)c21 +516252,Cc1nn(CC(F)(F)F)cc1C(=O)Nc1cc2c(cc1)CCNC2=O,351.10743,[M-H]-,20.0,test,Cc1nn(CC(F)(F)F)cc1C(=O)Nc1ccc2c(c1)C(=O)NCC2 +516253,Cc1nn(CC(F)(F)F)cc1C(=O)Nc1cc2c(cc1)CCNC2=O,351.10743,[M-H]-,20.0,test,Cc1nn(CC(F)(F)F)cc1C(=O)Nc1ccc2c(c1)C(=O)NCC2 +516254,Cc1nn(CC(F)(F)F)cc1C(=O)Nc1cc2c(cc1)CCNC2=O,351.10743,[M-H]-,60.0,test,Cc1nn(CC(F)(F)F)cc1C(=O)Nc1ccc2c(c1)C(=O)NCC2 +516255,Cc1nn(CC(F)(F)F)cc1C(=O)Nc1cc2c(cc1)CCNC2=O,351.10743,[M-H]-,20.0,test,Cc1nn(CC(F)(F)F)cc1C(=O)Nc1ccc2c(c1)C(=O)NCC2 +516256,Cc1nn(CC(F)(F)F)cc1C(=O)Nc1cc2c(cc1)CCNC2=O,351.10743,[M-H]-,45.0,test,Cc1nn(CC(F)(F)F)cc1C(=O)Nc1ccc2c(c1)C(=O)NCC2 +516257,Cc1nn(CC(F)(F)F)cc1C(=O)Nc1cc2c(cc1)CCNC2=O,351.10743,[M-H]-,60.0,test,Cc1nn(CC(F)(F)F)cc1C(=O)Nc1ccc2c(c1)C(=O)NCC2 +516258,Cc1nn(CC(F)(F)F)cc1C(=O)Nc1cc2c(cc1)CCNC2=O,351.10743,[M-H]-,20.0,test,Cc1nn(CC(F)(F)F)cc1C(=O)Nc1ccc2c(c1)C(=O)NCC2 +516259,Cc1nn(CC(F)(F)F)cc1C(=O)Nc1cc2c(cc1)CCNC2=O,351.10743,[M-H]-,45.0,test,Cc1nn(CC(F)(F)F)cc1C(=O)Nc1ccc2c(c1)C(=O)NCC2 +516260,Cc1nn(CC(F)(F)F)cc1C(=O)Nc1cc2c(cc1)CCNC2=O,397.11291,[M+FA]-,20.0,test,Cc1nn(CC(F)(F)F)cc1C(=O)Nc1ccc2c(c1)C(=O)NCC2 +516261,Cc1nn(CC(F)(F)F)cc1C(=O)Nc1cc2c(cc1)CCNC2=O,397.11291,[M+FA]-,20.0,test,Cc1nn(CC(F)(F)F)cc1C(=O)Nc1ccc2c(c1)C(=O)NCC2 +516262,Cc1nn(CC(F)(F)F)cc1C(=O)Nc1cc2c(cc1)CCNC2=O,397.11291,[M+FA]-,60.0,test,Cc1nn(CC(F)(F)F)cc1C(=O)Nc1ccc2c(c1)C(=O)NCC2 +516263,Cc1nn(CC(F)(F)F)cc1C(=O)Nc1cc2c(cc1)CCNC2=O,397.11291,[M+FA]-,15.0,test,Cc1nn(CC(F)(F)F)cc1C(=O)Nc1ccc2c(c1)C(=O)NCC2 +516264,Cc1nn(CC(F)(F)F)cc1C(=O)Nc1cc2c(cc1)CCNC2=O,397.11291,[M+FA]-,20.0,test,Cc1nn(CC(F)(F)F)cc1C(=O)Nc1ccc2c(c1)C(=O)NCC2 +516265,Cc1nn(CC(F)(F)F)cc1C(=O)Nc1cc2c(cc1)CCNC2=O,353.12199,[M+H]+,20.0,test,Cc1nn(CC(F)(F)F)cc1C(=O)Nc1ccc2c(c1)C(=O)NCC2 +516266,Cc1nn(CC(F)(F)F)cc1C(=O)Nc1cc2c(cc1)CCNC2=O,353.12199,[M+H]+,20.0,test,Cc1nn(CC(F)(F)F)cc1C(=O)Nc1ccc2c(c1)C(=O)NCC2 +516267,Cc1nn(CC(F)(F)F)cc1C(=O)Nc1cc2c(cc1)CCNC2=O,353.12199,[M+H]+,60.0,test,Cc1nn(CC(F)(F)F)cc1C(=O)Nc1ccc2c(c1)C(=O)NCC2 +516268,Cc1nn(CC(F)(F)F)cc1C(=O)Nc1cc2c(cc1)CCNC2=O,353.12199,[M+H]+,20.0,test,Cc1nn(CC(F)(F)F)cc1C(=O)Nc1ccc2c(c1)C(=O)NCC2 +516269,Cc1nn(CC(F)(F)F)cc1C(=O)Nc1cc2c(cc1)CCNC2=O,353.12199,[M+H]+,45.0,test,Cc1nn(CC(F)(F)F)cc1C(=O)Nc1ccc2c(c1)C(=O)NCC2 +516270,CC1(C)c2cccc(C(=O)NO)c2CN1c1ncc(C(F)(F)F)nc1,351.10743,[M-H]-,20.0,test,CC1(C)c2cccc(C(=O)NO)c2CN1c1cnc(C(F)(F)F)cn1 +516271,CC1(C)c2cccc(C(=O)NO)c2CN1c1ncc(C(F)(F)F)nc1,351.10743,[M-H]-,20.0,test,CC1(C)c2cccc(C(=O)NO)c2CN1c1cnc(C(F)(F)F)cn1 +516272,CC1(C)c2cccc(C(=O)NO)c2CN1c1ncc(C(F)(F)F)nc1,351.10743,[M-H]-,60.0,test,CC1(C)c2cccc(C(=O)NO)c2CN1c1cnc(C(F)(F)F)cn1 +516273,CC1(C)c2cccc(C(=O)NO)c2CN1c1ncc(C(F)(F)F)nc1,351.10743,[M-H]-,30.0,test,CC1(C)c2cccc(C(=O)NO)c2CN1c1cnc(C(F)(F)F)cn1 +516274,CC1(C)c2cccc(C(=O)NO)c2CN1c1ncc(C(F)(F)F)nc1,351.10743,[M-H]-,20.0,test,CC1(C)c2cccc(C(=O)NO)c2CN1c1cnc(C(F)(F)F)cn1 +516275,CC1(C)c2cccc(C(=O)NO)c2CN1c1ncc(C(F)(F)F)nc1,387.08411,[M+Cl]-,20.0,test,CC1(C)c2cccc(C(=O)NO)c2CN1c1cnc(C(F)(F)F)cn1 +516276,CC1(C)c2cccc(C(=O)NO)c2CN1c1ncc(C(F)(F)F)nc1,387.08411,[M+Cl]-,60.0,test,CC1(C)c2cccc(C(=O)NO)c2CN1c1cnc(C(F)(F)F)cn1 +516277,CC1(C)c2cccc(C(=O)NO)c2CN1c1ncc(C(F)(F)F)nc1,387.08411,[M+Cl]-,15.0,test,CC1(C)c2cccc(C(=O)NO)c2CN1c1cnc(C(F)(F)F)cn1 +516278,C[C@]12CCCN1CC1=NNC(=O)c3c4c1c2[nH]c4cc(F)c3,297.11571,[M-H]-,20.0,test,C[C@]12CCCN1CC1=NNC(=O)c3cc(F)cc4[nH]c2c1c34 +516279,C[C@]12CCCN1CC1=NNC(=O)c3c4c1c2[nH]c4cc(F)c3,297.11571,[M-H]-,20.0,test,C[C@]12CCCN1CC1=NNC(=O)c3cc(F)cc4[nH]c2c1c34 +516280,C[C@]12CCCN1CC1=NNC(=O)c3c4c1c2[nH]c4cc(F)c3,297.11571,[M-H]-,60.0,test,C[C@]12CCCN1CC1=NNC(=O)c3cc(F)cc4[nH]c2c1c34 +516281,C[C@]12CCCN1CC1=NNC(=O)c3c4c1c2[nH]c4cc(F)c3,297.11571,[M-H]-,20.0,test,C[C@]12CCCN1CC1=NNC(=O)c3cc(F)cc4[nH]c2c1c34 +516282,C[C@]12CCCN1CC1=NNC(=O)c3c4c1c2[nH]c4cc(F)c3,297.11571,[M-H]-,60.0,test,C[C@]12CCCN1CC1=NNC(=O)c3cc(F)cc4[nH]c2c1c34 +516283,C[C@]12CCCN1CC1=NNC(=O)c3c4c1c2[nH]c4cc(F)c3,297.11571,[M-H]-,20.0,test,C[C@]12CCCN1CC1=NNC(=O)c3cc(F)cc4[nH]c2c1c34 +516284,C[C@]12CCCN1CC1=NNC(=O)c3c4c1c2[nH]c4cc(F)c3,333.09239,[M+Cl]-,20.0,test,C[C@]12CCCN1CC1=NNC(=O)c3cc(F)cc4[nH]c2c1c34 +516285,C[C@]12CCCN1CC1=NNC(=O)c3c4c1c2[nH]c4cc(F)c3,333.09239,[M+Cl]-,20.0,test,C[C@]12CCCN1CC1=NNC(=O)c3cc(F)cc4[nH]c2c1c34 +516286,C[C@]12CCCN1CC1=NNC(=O)c3c4c1c2[nH]c4cc(F)c3,333.09239,[M+Cl]-,60.0,test,C[C@]12CCCN1CC1=NNC(=O)c3cc(F)cc4[nH]c2c1c34 +516287,C[C@]12CCCN1CC1=NNC(=O)c3c4c1c2[nH]c4cc(F)c3,333.09239,[M+Cl]-,15.0,test,C[C@]12CCCN1CC1=NNC(=O)c3cc(F)cc4[nH]c2c1c34 +516288,C[C@]12CCCN1CC1=NNC(=O)c3c4c1c2[nH]c4cc(F)c3,333.09239,[M+Cl]-,20.0,test,C[C@]12CCCN1CC1=NNC(=O)c3cc(F)cc4[nH]c2c1c34 +516289,C[C@]12CCCN1CC1=NNC(=O)c3c4c1c2[nH]c4cc(F)c3,299.13027,[M+H]+,20.0,test,C[C@]12CCCN1CC1=NNC(=O)c3cc(F)cc4[nH]c2c1c34 +516290,C[C@]12CCCN1CC1=NNC(=O)c3c4c1c2[nH]c4cc(F)c3,299.13027,[M+H]+,20.0,test,C[C@]12CCCN1CC1=NNC(=O)c3cc(F)cc4[nH]c2c1c34 +516291,C[C@]12CCCN1CC1=NNC(=O)c3c4c1c2[nH]c4cc(F)c3,299.13027,[M+H]+,60.0,test,C[C@]12CCCN1CC1=NNC(=O)c3cc(F)cc4[nH]c2c1c34 +516292,C[C@]12CCCN1CC1=NNC(=O)c3c4c1c2[nH]c4cc(F)c3,299.13027,[M+H]+,20.0,test,C[C@]12CCCN1CC1=NNC(=O)c3cc(F)cc4[nH]c2c1c34 +516293,C[C@]12CCCN1CC1=NNC(=O)c3c4c1c2[nH]c4cc(F)c3,299.13027,[M+H]+,45.0,test,C[C@]12CCCN1CC1=NNC(=O)c3cc(F)cc4[nH]c2c1c34 +516294,C[C@]12CCCN1CC1=NNC(=O)c3c4c1c2[nH]c4cc(F)c3,299.13027,[M+H]+,60.0,test,C[C@]12CCCN1CC1=NNC(=O)c3cc(F)cc4[nH]c2c1c34 +516295,C[C@]12CCCN1CC1=NNC(=O)c3c4c1c2[nH]c4cc(F)c3,299.13027,[M+H]+,20.0,test,C[C@]12CCCN1CC1=NNC(=O)c3cc(F)cc4[nH]c2c1c34 +516296,C[C@]12CCCN1CC1=NNC(=O)c3c4c1c2[nH]c4cc(F)c3,299.13027,[M+H]+,45.0,test,C[C@]12CCCN1CC1=NNC(=O)c3cc(F)cc4[nH]c2c1c34 +516297,C[C@]12CCCN1CC1=NNC(=O)c3c4c1c2[nH]c4cc(F)c3,297.11571,[M-H]-,20.0,test,C[C@]12CCCN1CC1=NNC(=O)c3cc(F)cc4[nH]c2c1c34 +516298,C[C@]12CCCN1CC1=NNC(=O)c3c4c1c2[nH]c4cc(F)c3,297.11571,[M-H]-,20.0,test,C[C@]12CCCN1CC1=NNC(=O)c3cc(F)cc4[nH]c2c1c34 +516299,C[C@]12CCCN1CC1=NNC(=O)c3c4c1c2[nH]c4cc(F)c3,297.11571,[M-H]-,60.0,test,C[C@]12CCCN1CC1=NNC(=O)c3cc(F)cc4[nH]c2c1c34 +516300,C[C@]12CCCN1CC1=NNC(=O)c3c4c1c2[nH]c4cc(F)c3,297.11571,[M-H]-,20.0,test,C[C@]12CCCN1CC1=NNC(=O)c3cc(F)cc4[nH]c2c1c34 +516301,C[C@]12CCCN1CC1=NNC(=O)c3c4c1c2[nH]c4cc(F)c3,297.11571,[M-H]-,60.0,test,C[C@]12CCCN1CC1=NNC(=O)c3cc(F)cc4[nH]c2c1c34 +516302,C[C@]12CCCN1CC1=NNC(=O)c3c4c1c2[nH]c4cc(F)c3,297.11571,[M-H]-,20.0,test,C[C@]12CCCN1CC1=NNC(=O)c3cc(F)cc4[nH]c2c1c34 +516303,C[C@]12CCCN1CC1=NNC(=O)c3c4c1c2[nH]c4cc(F)c3,299.13027,[M+H]+,20.0,test,C[C@]12CCCN1CC1=NNC(=O)c3cc(F)cc4[nH]c2c1c34 +516304,C[C@]12CCCN1CC1=NNC(=O)c3c4c1c2[nH]c4cc(F)c3,299.13027,[M+H]+,20.0,test,C[C@]12CCCN1CC1=NNC(=O)c3cc(F)cc4[nH]c2c1c34 +516305,C[C@]12CCCN1CC1=NNC(=O)c3c4c1c2[nH]c4cc(F)c3,299.13027,[M+H]+,60.0,test,C[C@]12CCCN1CC1=NNC(=O)c3cc(F)cc4[nH]c2c1c34 +516306,C[C@]12CCCN1CC1=NNC(=O)c3c4c1c2[nH]c4cc(F)c3,299.13027,[M+H]+,15.0,test,C[C@]12CCCN1CC1=NNC(=O)c3cc(F)cc4[nH]c2c1c34 +516307,C[C@]12CCCN1CC1=NNC(=O)c3c4c1c2[nH]c4cc(F)c3,299.13027,[M+H]+,20.0,test,C[C@]12CCCN1CC1=NNC(=O)c3cc(F)cc4[nH]c2c1c34 +516308,C[C@]12CCCN1CC1=NNC(=O)c3c4c1c2[nH]c4cc(F)c3,299.13027,[M+H]+,45.0,test,C[C@]12CCCN1CC1=NNC(=O)c3cc(F)cc4[nH]c2c1c34 +516309,C[C@]12CCCN1CC1=NNC(=O)c3c4c1c2[nH]c4cc(F)c3,299.13027,[M+H]+,60.0,test,C[C@]12CCCN1CC1=NNC(=O)c3cc(F)cc4[nH]c2c1c34 +516310,C[C@]12CCCN1CC1=NNC(=O)c3c4c1c2[nH]c4cc(F)c3,299.13027,[M+H]+,20.0,test,C[C@]12CCCN1CC1=NNC(=O)c3cc(F)cc4[nH]c2c1c34 +516311,O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1COP(=O)(O)O,361.0595,[M-H]-,20.0,test,O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1COP(=O)(O)O +516312,O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1COP(=O)(O)O,361.0595,[M-H]-,20.0,test,O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1COP(=O)(O)O +516313,O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1COP(=O)(O)O,361.0595,[M-H]-,15.0,test,O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1COP(=O)(O)O +516314,O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1COP(=O)(O)O,361.0595,[M-H]-,60.0,test,O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1COP(=O)(O)O +516315,O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1COP(=O)(O)O,361.0595,[M-H]-,30.0,test,O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1COP(=O)(O)O +516316,O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1COP(=O)(O)O,361.0595,[M-H]-,20.0,test,O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1COP(=O)(O)O +516317,O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1COP(=O)(O)O,361.0595,[M-H]-,60.0,test,O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1COP(=O)(O)O +516318,O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1COP(=O)(O)O,361.0595,[M-H]-,20.0,test,O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1COP(=O)(O)O +516319,O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1COP(=O)(O)O,363.07405,[M+H]+,20.0,test,O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1COP(=O)(O)O +516320,O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1COP(=O)(O)O,363.07405,[M+H]+,20.0,test,O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1COP(=O)(O)O +516321,O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1COP(=O)(O)O,363.07405,[M+H]+,60.0,test,O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1COP(=O)(O)O +516322,O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1COP(=O)(O)O,363.07405,[M+H]+,15.0,test,O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1COP(=O)(O)O +516323,O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1COP(=O)(O)O,363.07405,[M+H]+,20.0,test,O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1COP(=O)(O)O +516324,O=C(Nc1cc2c(cc1)ncs2)c1coc(C2CCOCC2)n1,328.07614,[M-H]-,20.0,test,O=C(Nc1ccc2ncsc2c1)c1coc(C2CCOCC2)n1 +516325,O=C(Nc1cc2c(cc1)ncs2)c1coc(C2CCOCC2)n1,328.07614,[M-H]-,20.0,test,O=C(Nc1ccc2ncsc2c1)c1coc(C2CCOCC2)n1 +516326,O=C(Nc1cc2c(cc1)ncs2)c1coc(C2CCOCC2)n1,328.07614,[M-H]-,60.0,test,O=C(Nc1ccc2ncsc2c1)c1coc(C2CCOCC2)n1 +516327,O=C(Nc1cc2c(cc1)ncs2)c1coc(C2CCOCC2)n1,328.07614,[M-H]-,20.0,test,O=C(Nc1ccc2ncsc2c1)c1coc(C2CCOCC2)n1 +516328,O=C(Nc1cc2c(cc1)ncs2)c1coc(C2CCOCC2)n1,328.07614,[M-H]-,45.0,test,O=C(Nc1ccc2ncsc2c1)c1coc(C2CCOCC2)n1 +516329,Cc1c(C(=O)NC2CCC(=O)NC2=O)ccc(-c2cccs2)n1,328.07614,[M-H]-,20.0,test,Cc1nc(-c2cccs2)ccc1C(=O)NC1CCC(=O)NC1=O +516330,Cc1c(C(=O)NC2CCC(=O)NC2=O)ccc(-c2cccs2)n1,328.07614,[M-H]-,20.0,test,Cc1nc(-c2cccs2)ccc1C(=O)NC1CCC(=O)NC1=O +516331,Cc1c(C(=O)NC2CCC(=O)NC2=O)ccc(-c2cccs2)n1,328.07614,[M-H]-,60.0,test,Cc1nc(-c2cccs2)ccc1C(=O)NC1CCC(=O)NC1=O +516332,Cc1c(C(=O)NC2CCC(=O)NC2=O)ccc(-c2cccs2)n1,328.07614,[M-H]-,30.0,test,Cc1nc(-c2cccs2)ccc1C(=O)NC1CCC(=O)NC1=O +516333,Cc1c(C(=O)NC2CCC(=O)NC2=O)ccc(-c2cccs2)n1,328.07614,[M-H]-,20.0,test,Cc1nc(-c2cccs2)ccc1C(=O)NC1CCC(=O)NC1=O +516334,Cc1csc(-c2cc(C(=O)NC3CCC(=O)NC3=O)ccc2)n1,328.07614,[M-H]-,20.0,test,Cc1csc(-c2cccc(C(=O)NC3CCC(=O)NC3=O)c2)n1 +516335,Cc1csc(-c2cc(C(=O)NC3CCC(=O)NC3=O)ccc2)n1,328.07614,[M-H]-,20.0,test,Cc1csc(-c2cccc(C(=O)NC3CCC(=O)NC3=O)c2)n1 +516336,Cc1csc(-c2cc(C(=O)NC3CCC(=O)NC3=O)ccc2)n1,328.07614,[M-H]-,60.0,test,Cc1csc(-c2cccc(C(=O)NC3CCC(=O)NC3=O)c2)n1 +516337,Cc1csc(-c2cc(C(=O)NC3CCC(=O)NC3=O)ccc2)n1,328.07614,[M-H]-,20.0,test,Cc1csc(-c2cccc(C(=O)NC3CCC(=O)NC3=O)c2)n1 +516338,Cc1csc(-c2cc(C(=O)NC3CCC(=O)NC3=O)ccc2)n1,328.07614,[M-H]-,45.0,test,Cc1csc(-c2cccc(C(=O)NC3CCC(=O)NC3=O)c2)n1 +516339,Cc1c(C(=O)NC2CCC(=O)NC2=O)ccc(-c2cccs2)n1,330.09069,[M+H]+,20.0,test,Cc1nc(-c2cccs2)ccc1C(=O)NC1CCC(=O)NC1=O +516340,Cc1c(C(=O)NC2CCC(=O)NC2=O)ccc(-c2cccs2)n1,330.09069,[M+H]+,20.0,test,Cc1nc(-c2cccs2)ccc1C(=O)NC1CCC(=O)NC1=O +516341,Cc1c(C(=O)NC2CCC(=O)NC2=O)ccc(-c2cccs2)n1,330.09069,[M+H]+,60.0,test,Cc1nc(-c2cccs2)ccc1C(=O)NC1CCC(=O)NC1=O +516342,Cc1c(C(=O)NC2CCC(=O)NC2=O)ccc(-c2cccs2)n1,330.09069,[M+H]+,20.0,test,Cc1nc(-c2cccs2)ccc1C(=O)NC1CCC(=O)NC1=O +516343,Cc1c(C(=O)NC2CCC(=O)NC2=O)ccc(-c2cccs2)n1,330.09069,[M+H]+,45.0,test,Cc1nc(-c2cccs2)ccc1C(=O)NC1CCC(=O)NC1=O +516344,Cc1c(C(=O)NC2CCC(=O)NC2=O)ccc(-c2cccs2)n1,330.09069,[M+H]+,60.0,test,Cc1nc(-c2cccs2)ccc1C(=O)NC1CCC(=O)NC1=O +516345,Cc1c(C(=O)NC2CCC(=O)NC2=O)ccc(-c2cccs2)n1,330.09069,[M+H]+,20.0,test,Cc1nc(-c2cccs2)ccc1C(=O)NC1CCC(=O)NC1=O +516346,Cc1c(C(=O)NC2CCC(=O)NC2=O)ccc(-c2cccs2)n1,330.09069,[M+H]+,45.0,test,Cc1nc(-c2cccs2)ccc1C(=O)NC1CCC(=O)NC1=O +516347,O=C(Nc1cc2c(cc1)ncs2)c1coc(C2CCOCC2)n1,330.09069,[M+H]+,20.0,test,O=C(Nc1ccc2ncsc2c1)c1coc(C2CCOCC2)n1 +516348,O=C(Nc1cc2c(cc1)ncs2)c1coc(C2CCOCC2)n1,330.09069,[M+H]+,20.0,test,O=C(Nc1ccc2ncsc2c1)c1coc(C2CCOCC2)n1 +516349,O=C(Nc1cc2c(cc1)ncs2)c1coc(C2CCOCC2)n1,330.09069,[M+H]+,60.0,test,O=C(Nc1ccc2ncsc2c1)c1coc(C2CCOCC2)n1 +516350,O=C(Nc1cc2c(cc1)ncs2)c1coc(C2CCOCC2)n1,330.09069,[M+H]+,30.0,test,O=C(Nc1ccc2ncsc2c1)c1coc(C2CCOCC2)n1 +516351,O=C(Nc1cc2c(cc1)ncs2)c1coc(C2CCOCC2)n1,330.09069,[M+H]+,20.0,test,O=C(Nc1ccc2ncsc2c1)c1coc(C2CCOCC2)n1 +516352,O=C(Nc1cc2c(cc1)ncs2)c1coc(C2CCOCC2)n1,330.09069,[M+H]+,60.0,test,O=C(Nc1ccc2ncsc2c1)c1coc(C2CCOCC2)n1 +516353,O=C(Nc1cc2c(cc1)ncs2)c1coc(C2CCOCC2)n1,330.09069,[M+H]+,30.0,test,O=C(Nc1ccc2ncsc2c1)c1coc(C2CCOCC2)n1 +516354,O=C(Nc1cc2c(cc1)ncs2)c1coc(C2CCOCC2)n1,330.09069,[M+H]+,20.0,test,O=C(Nc1ccc2ncsc2c1)c1coc(C2CCOCC2)n1 +516355,Cc1csc(-c2cc(C(=O)NC3CCC(=O)NC3=O)ccc2)n1,330.09069,[M+H]+,20.0,test,Cc1csc(-c2cccc(C(=O)NC3CCC(=O)NC3=O)c2)n1 +516356,Cc1csc(-c2cc(C(=O)NC3CCC(=O)NC3=O)ccc2)n1,330.09069,[M+H]+,20.0,test,Cc1csc(-c2cccc(C(=O)NC3CCC(=O)NC3=O)c2)n1 +516357,Cc1csc(-c2cc(C(=O)NC3CCC(=O)NC3=O)ccc2)n1,330.09069,[M+H]+,60.0,test,Cc1csc(-c2cccc(C(=O)NC3CCC(=O)NC3=O)c2)n1 +516358,Cc1csc(-c2cc(C(=O)NC3CCC(=O)NC3=O)ccc2)n1,330.09069,[M+H]+,15.0,test,Cc1csc(-c2cccc(C(=O)NC3CCC(=O)NC3=O)c2)n1 +516359,Cc1csc(-c2cc(C(=O)NC3CCC(=O)NC3=O)ccc2)n1,330.09069,[M+H]+,20.0,test,Cc1csc(-c2cccc(C(=O)NC3CCC(=O)NC3=O)c2)n1 +516360,COC(=O)CNC(=O)c1csc(-c2cc3ccccc3n2C)n1,330.09069,[M+H]+,20.0,test,COC(=O)CNC(=O)c1csc(-c2cc3ccccc3n2C)n1 +516361,COC(=O)CNC(=O)c1csc(-c2cc3ccccc3n2C)n1,330.09069,[M+H]+,20.0,test,COC(=O)CNC(=O)c1csc(-c2cc3ccccc3n2C)n1 +516362,COC(=O)CNC(=O)c1csc(-c2cc3ccccc3n2C)n1,330.09069,[M+H]+,60.0,test,COC(=O)CNC(=O)c1csc(-c2cc3ccccc3n2C)n1 +516363,COC(=O)CNC(=O)c1csc(-c2cc3ccccc3n2C)n1,330.09069,[M+H]+,30.0,test,COC(=O)CNC(=O)c1csc(-c2cc3ccccc3n2C)n1 +516364,COC(=O)CNC(=O)c1csc(-c2cc3ccccc3n2C)n1,330.09069,[M+H]+,20.0,test,COC(=O)CNC(=O)c1csc(-c2cc3ccccc3n2C)n1 +516365,COc1cccc(NC(=O)NC(=S)NC(=O)c2ccccc2)c1,328.07614,[M-H]-,20.0,test,COc1cccc(NC(=O)NC(=S)NC(=O)c2ccccc2)c1 +516366,COc1cccc(NC(=O)NC(=S)NC(=O)c2ccccc2)c1,328.07614,[M-H]-,20.0,test,COc1cccc(NC(=O)NC(=S)NC(=O)c2ccccc2)c1 +516367,COc1cccc(NC(=O)NC(=S)NC(=O)c2ccccc2)c1,328.07614,[M-H]-,60.0,test,COc1cccc(NC(=O)NC(=S)NC(=O)c2ccccc2)c1 +516368,COc1cccc(NC(=O)NC(=S)NC(=O)c2ccccc2)c1,328.07614,[M-H]-,15.0,test,COc1cccc(NC(=O)NC(=S)NC(=O)c2ccccc2)c1 +516369,COc1cccc(NC(=O)NC(=S)NC(=O)c2ccccc2)c1,328.07614,[M-H]-,20.0,test,COc1cccc(NC(=O)NC(=S)NC(=O)c2ccccc2)c1 +516370,COc1cccc(NC(=O)NC(=S)NC(=O)c2ccccc2)c1,328.07614,[M-H]-,15.0,test,COc1cccc(NC(=O)NC(=S)NC(=O)c2ccccc2)c1 +516371,COc1cccc(NC(=O)NC(=S)NC(=O)c2ccccc2)c1,328.07614,[M-H]-,20.0,test,COc1cccc(NC(=O)NC(=S)NC(=O)c2ccccc2)c1 +516372,COc1cccc(NC(=O)NC(=S)NC(=O)c2ccccc2)c1,328.07614,[M-H]-,60.0,test,COc1cccc(NC(=O)NC(=S)NC(=O)c2ccccc2)c1 +516373,Cc1nn(-c2ccc(NS(C)(=O)=O)cc2)c(=O)c2ccccc12,328.07614,[M-H]-,20.0,test,Cc1nn(-c2ccc(NS(C)(=O)=O)cc2)c(=O)c2ccccc12 +516374,Cc1nn(-c2ccc(NS(C)(=O)=O)cc2)c(=O)c2ccccc12,328.07614,[M-H]-,20.0,test,Cc1nn(-c2ccc(NS(C)(=O)=O)cc2)c(=O)c2ccccc12 +516375,Cc1nn(-c2ccc(NS(C)(=O)=O)cc2)c(=O)c2ccccc12,328.07614,[M-H]-,45.0,test,Cc1nn(-c2ccc(NS(C)(=O)=O)cc2)c(=O)c2ccccc12 +516376,Cc1nn(-c2ccc(NS(C)(=O)=O)cc2)c(=O)c2ccccc12,328.07614,[M-H]-,60.0,test,Cc1nn(-c2ccc(NS(C)(=O)=O)cc2)c(=O)c2ccccc12 +516377,Cc1nn(-c2ccc(NS(C)(=O)=O)cc2)c(=O)c2ccccc12,328.07614,[M-H]-,20.0,test,Cc1nn(-c2ccc(NS(C)(=O)=O)cc2)c(=O)c2ccccc12 +516378,CCOC(=O)c1cnn2ccc(NC(=O)c3cc(C)cs3)cc12,328.07614,[M-H]-,20.0,test,CCOC(=O)c1cnn2ccc(NC(=O)c3cc(C)cs3)cc12 +516379,CCOC(=O)c1cnn2ccc(NC(=O)c3cc(C)cs3)cc12,328.07614,[M-H]-,20.0,test,CCOC(=O)c1cnn2ccc(NC(=O)c3cc(C)cs3)cc12 +516380,CCOC(=O)c1cnn2ccc(NC(=O)c3cc(C)cs3)cc12,328.07614,[M-H]-,45.0,test,CCOC(=O)c1cnn2ccc(NC(=O)c3cc(C)cs3)cc12 +516381,CCOC(=O)c1cnn2ccc(NC(=O)c3cc(C)cs3)cc12,328.07614,[M-H]-,60.0,test,CCOC(=O)c1cnn2ccc(NC(=O)c3cc(C)cs3)cc12 +516382,CCOC(=O)c1cnn2ccc(NC(=O)c3cc(C)cs3)cc12,328.07614,[M-H]-,20.0,test,CCOC(=O)c1cnn2ccc(NC(=O)c3cc(C)cs3)cc12 +516383,CCOC(=O)c1cnn2ccc(NC(=O)c3cc(C)cs3)cc12,328.07614,[M-H]-,45.0,test,CCOC(=O)c1cnn2ccc(NC(=O)c3cc(C)cs3)cc12 +516384,CCOC(=O)c1cnn2ccc(NC(=O)c3cc(C)cs3)cc12,328.07614,[M-H]-,60.0,test,CCOC(=O)c1cnn2ccc(NC(=O)c3cc(C)cs3)cc12 +516385,CCOC(=O)c1cnn2ccc(NC(=O)c3cc(C)cs3)cc12,328.07614,[M-H]-,20.0,test,CCOC(=O)c1cnn2ccc(NC(=O)c3cc(C)cs3)cc12 +516386,CCOC(=O)c1cnn2ccc(NC(=O)c3cc(C)cs3)cc12,364.05281,[M+Cl]-,20.0,test,CCOC(=O)c1cnn2ccc(NC(=O)c3cc(C)cs3)cc12 +516387,CCOC(=O)c1cnn2ccc(NC(=O)c3cc(C)cs3)cc12,364.05281,[M+Cl]-,20.0,test,CCOC(=O)c1cnn2ccc(NC(=O)c3cc(C)cs3)cc12 +516388,CCOC(=O)c1cnn2ccc(NC(=O)c3cc(C)cs3)cc12,364.05281,[M+Cl]-,60.0,test,CCOC(=O)c1cnn2ccc(NC(=O)c3cc(C)cs3)cc12 +516389,CCOC(=O)c1cnn2ccc(NC(=O)c3cc(C)cs3)cc12,364.05281,[M+Cl]-,15.0,test,CCOC(=O)c1cnn2ccc(NC(=O)c3cc(C)cs3)cc12 +516390,CCOC(=O)c1cnn2ccc(NC(=O)c3cc(C)cs3)cc12,364.05281,[M+Cl]-,20.0,test,CCOC(=O)c1cnn2ccc(NC(=O)c3cc(C)cs3)cc12 +516391,Cc1cccc(NC(=S)NNC(=O)c2ccc3c(c2)OCO3)c1,328.07614,[M-H]-,20.0,test,Cc1cccc(NC(=S)NNC(=O)c2ccc3c(c2)OCO3)c1 +516392,Cc1cccc(NC(=S)NNC(=O)c2ccc3c(c2)OCO3)c1,328.07614,[M-H]-,20.0,test,Cc1cccc(NC(=S)NNC(=O)c2ccc3c(c2)OCO3)c1 +516393,Cc1cccc(NC(=S)NNC(=O)c2ccc3c(c2)OCO3)c1,328.07614,[M-H]-,60.0,test,Cc1cccc(NC(=S)NNC(=O)c2ccc3c(c2)OCO3)c1 +516394,Cc1cccc(NC(=S)NNC(=O)c2ccc3c(c2)OCO3)c1,328.07614,[M-H]-,30.0,test,Cc1cccc(NC(=S)NNC(=O)c2ccc3c(c2)OCO3)c1 +516395,Cc1cccc(NC(=S)NNC(=O)c2ccc3c(c2)OCO3)c1,328.07614,[M-H]-,20.0,test,Cc1cccc(NC(=S)NNC(=O)c2ccc3c(c2)OCO3)c1 +516396,Cc1cccc(NC(=S)NNC(=O)c2ccc3c(c2)OCO3)c1,328.07614,[M-H]-,30.0,test,Cc1cccc(NC(=S)NNC(=O)c2ccc3c(c2)OCO3)c1 +516397,Cc1cccc(NC(=S)NNC(=O)c2ccc3c(c2)OCO3)c1,328.07614,[M-H]-,20.0,test,Cc1cccc(NC(=S)NNC(=O)c2ccc3c(c2)OCO3)c1 +516398,Cc1cccc(NC(=S)NNC(=O)c2ccc3c(c2)OCO3)c1,328.07614,[M-H]-,60.0,test,Cc1cccc(NC(=S)NNC(=O)c2ccc3c(c2)OCO3)c1 +516399,CS(=O)(=O)Nc1ccc2ncn(Cc3ccccc3)c(=O)c2c1,328.07614,[M-H]-,20.0,test,CS(=O)(=O)Nc1ccc2ncn(Cc3ccccc3)c(=O)c2c1 +516400,CS(=O)(=O)Nc1ccc2ncn(Cc3ccccc3)c(=O)c2c1,328.07614,[M-H]-,20.0,test,CS(=O)(=O)Nc1ccc2ncn(Cc3ccccc3)c(=O)c2c1 +516401,CS(=O)(=O)Nc1ccc2ncn(Cc3ccccc3)c(=O)c2c1,328.07614,[M-H]-,45.0,test,CS(=O)(=O)Nc1ccc2ncn(Cc3ccccc3)c(=O)c2c1 +516402,CS(=O)(=O)Nc1ccc2ncn(Cc3ccccc3)c(=O)c2c1,328.07614,[M-H]-,60.0,test,CS(=O)(=O)Nc1ccc2ncn(Cc3ccccc3)c(=O)c2c1 +516403,CS(=O)(=O)Nc1ccc2ncn(Cc3ccccc3)c(=O)c2c1,328.07614,[M-H]-,20.0,test,CS(=O)(=O)Nc1ccc2ncn(Cc3ccccc3)c(=O)c2c1 +516404,CS(=O)(=O)Nc1ccc2ncn(Cc3ccccc3)c(=O)c2c1,328.07614,[M-H]-,45.0,test,CS(=O)(=O)Nc1ccc2ncn(Cc3ccccc3)c(=O)c2c1 +516405,CS(=O)(=O)Nc1ccc2ncn(Cc3ccccc3)c(=O)c2c1,328.07614,[M-H]-,60.0,test,CS(=O)(=O)Nc1ccc2ncn(Cc3ccccc3)c(=O)c2c1 +516406,CS(=O)(=O)Nc1ccc2ncn(Cc3ccccc3)c(=O)c2c1,328.07614,[M-H]-,20.0,test,CS(=O)(=O)Nc1ccc2ncn(Cc3ccccc3)c(=O)c2c1 +516407,COC(=O)c1cccc(C(=O)NC(=S)NCc2cccnc2)c1,328.07614,[M-H]-,20.0,test,COC(=O)c1cccc(C(=O)NC(=S)NCc2cccnc2)c1 +516408,COC(=O)c1cccc(C(=O)NC(=S)NCc2cccnc2)c1,328.07614,[M-H]-,20.0,test,COC(=O)c1cccc(C(=O)NC(=S)NCc2cccnc2)c1 +516409,COC(=O)c1cccc(C(=O)NC(=S)NCc2cccnc2)c1,328.07614,[M-H]-,60.0,test,COC(=O)c1cccc(C(=O)NC(=S)NCc2cccnc2)c1 +516410,COC(=O)c1cccc(C(=O)NC(=S)NCc2cccnc2)c1,328.07614,[M-H]-,15.0,test,COC(=O)c1cccc(C(=O)NC(=S)NCc2cccnc2)c1 +516411,COC(=O)c1cccc(C(=O)NC(=S)NCc2cccnc2)c1,328.07614,[M-H]-,20.0,test,COC(=O)c1cccc(C(=O)NC(=S)NCc2cccnc2)c1 +516412,Cc1nn(-c2ccc(NS(C)(=O)=O)cc2)c(=O)c2ccccc12,330.09069,[M+H]+,20.0,test,Cc1nn(-c2ccc(NS(C)(=O)=O)cc2)c(=O)c2ccccc12 +516413,Cc1nn(-c2ccc(NS(C)(=O)=O)cc2)c(=O)c2ccccc12,330.09069,[M+H]+,20.0,test,Cc1nn(-c2ccc(NS(C)(=O)=O)cc2)c(=O)c2ccccc12 +516414,Cc1nn(-c2ccc(NS(C)(=O)=O)cc2)c(=O)c2ccccc12,330.09069,[M+H]+,45.0,test,Cc1nn(-c2ccc(NS(C)(=O)=O)cc2)c(=O)c2ccccc12 +516415,Cc1nn(-c2ccc(NS(C)(=O)=O)cc2)c(=O)c2ccccc12,330.09069,[M+H]+,60.0,test,Cc1nn(-c2ccc(NS(C)(=O)=O)cc2)c(=O)c2ccccc12 +516416,Cc1nn(-c2ccc(NS(C)(=O)=O)cc2)c(=O)c2ccccc12,330.09069,[M+H]+,20.0,test,Cc1nn(-c2ccc(NS(C)(=O)=O)cc2)c(=O)c2ccccc12 +516417,Cc1nn(-c2ccc(NS(C)(=O)=O)cc2)c(=O)c2ccccc12,330.09069,[M+H]+,45.0,test,Cc1nn(-c2ccc(NS(C)(=O)=O)cc2)c(=O)c2ccccc12 +516418,Cc1nn(-c2ccc(NS(C)(=O)=O)cc2)c(=O)c2ccccc12,330.09069,[M+H]+,60.0,test,Cc1nn(-c2ccc(NS(C)(=O)=O)cc2)c(=O)c2ccccc12 +516419,Cc1nn(-c2ccc(NS(C)(=O)=O)cc2)c(=O)c2ccccc12,330.09069,[M+H]+,20.0,test,Cc1nn(-c2ccc(NS(C)(=O)=O)cc2)c(=O)c2ccccc12 +516420,COc1cccc(NC(=O)NC(=S)NC(=O)c2ccccc2)c1,330.09069,[M+H]+,20.0,test,COc1cccc(NC(=O)NC(=S)NC(=O)c2ccccc2)c1 +516421,COc1cccc(NC(=O)NC(=S)NC(=O)c2ccccc2)c1,330.09069,[M+H]+,20.0,test,COc1cccc(NC(=O)NC(=S)NC(=O)c2ccccc2)c1 +516422,COc1cccc(NC(=O)NC(=S)NC(=O)c2ccccc2)c1,330.09069,[M+H]+,60.0,test,COc1cccc(NC(=O)NC(=S)NC(=O)c2ccccc2)c1 +516423,COc1cccc(NC(=O)NC(=S)NC(=O)c2ccccc2)c1,330.09069,[M+H]+,15.0,test,COc1cccc(NC(=O)NC(=S)NC(=O)c2ccccc2)c1 +516424,COc1cccc(NC(=O)NC(=S)NC(=O)c2ccccc2)c1,330.09069,[M+H]+,20.0,test,COc1cccc(NC(=O)NC(=S)NC(=O)c2ccccc2)c1 +516425,COC(=O)c1cccc(C(=O)NC(=S)NCc2cccnc2)c1,330.09069,[M+H]+,20.0,test,COC(=O)c1cccc(C(=O)NC(=S)NCc2cccnc2)c1 +516426,COC(=O)c1cccc(C(=O)NC(=S)NCc2cccnc2)c1,330.09069,[M+H]+,20.0,test,COC(=O)c1cccc(C(=O)NC(=S)NCc2cccnc2)c1 +516427,COC(=O)c1cccc(C(=O)NC(=S)NCc2cccnc2)c1,330.09069,[M+H]+,60.0,test,COC(=O)c1cccc(C(=O)NC(=S)NCc2cccnc2)c1 +516428,COC(=O)c1cccc(C(=O)NC(=S)NCc2cccnc2)c1,330.09069,[M+H]+,30.0,test,COC(=O)c1cccc(C(=O)NC(=S)NCc2cccnc2)c1 +516429,COC(=O)c1cccc(C(=O)NC(=S)NCc2cccnc2)c1,330.09069,[M+H]+,20.0,test,COC(=O)c1cccc(C(=O)NC(=S)NCc2cccnc2)c1 +516430,COC(=O)c1cccc(C(=O)NC(=S)NCc2cccnc2)c1,330.09069,[M+H]+,60.0,test,COC(=O)c1cccc(C(=O)NC(=S)NCc2cccnc2)c1 +516431,COC(=O)c1cccc(C(=O)NC(=S)NCc2cccnc2)c1,330.09069,[M+H]+,30.0,test,COC(=O)c1cccc(C(=O)NC(=S)NCc2cccnc2)c1 +516432,COC(=O)c1cccc(C(=O)NC(=S)NCc2cccnc2)c1,330.09069,[M+H]+,20.0,test,COC(=O)c1cccc(C(=O)NC(=S)NCc2cccnc2)c1 +516433,Cc1nc2scc(C)n2c(=O)c1NC(=O)COc1ccccc1,330.09069,[M+H]+,20.0,test,Cc1nc2scc(C)n2c(=O)c1NC(=O)COc1ccccc1 +516434,Cc1nc2scc(C)n2c(=O)c1NC(=O)COc1ccccc1,330.09069,[M+H]+,20.0,test,Cc1nc2scc(C)n2c(=O)c1NC(=O)COc1ccccc1 +516435,Cc1nc2scc(C)n2c(=O)c1NC(=O)COc1ccccc1,330.09069,[M+H]+,60.0,test,Cc1nc2scc(C)n2c(=O)c1NC(=O)COc1ccccc1 +516436,Cc1nc2scc(C)n2c(=O)c1NC(=O)COc1ccccc1,330.09069,[M+H]+,30.0,test,Cc1nc2scc(C)n2c(=O)c1NC(=O)COc1ccccc1 +516437,Cc1nc2scc(C)n2c(=O)c1NC(=O)COc1ccccc1,330.09069,[M+H]+,20.0,test,Cc1nc2scc(C)n2c(=O)c1NC(=O)COc1ccccc1 +516438,O=C(NC(=S)NCc1cccnc1)c1ccc2c(c1)OCCO2,330.09069,[M+H]+,20.0,test,O=C(NC(=S)NCc1cccnc1)c1ccc2c(c1)OCCO2 +516439,O=C(NC(=S)NCc1cccnc1)c1ccc2c(c1)OCCO2,330.09069,[M+H]+,20.0,test,O=C(NC(=S)NCc1cccnc1)c1ccc2c(c1)OCCO2 +516440,O=C(NC(=S)NCc1cccnc1)c1ccc2c(c1)OCCO2,330.09069,[M+H]+,60.0,test,O=C(NC(=S)NCc1cccnc1)c1ccc2c(c1)OCCO2 +516441,O=C(NC(=S)NCc1cccnc1)c1ccc2c(c1)OCCO2,330.09069,[M+H]+,30.0,test,O=C(NC(=S)NCc1cccnc1)c1ccc2c(c1)OCCO2 +516442,O=C(NC(=S)NCc1cccnc1)c1ccc2c(c1)OCCO2,330.09069,[M+H]+,20.0,test,O=C(NC(=S)NCc1cccnc1)c1ccc2c(c1)OCCO2 +516443,O=C(NC(=S)NCc1cccnc1)c1ccc2c(c1)OCCO2,330.09069,[M+H]+,60.0,test,O=C(NC(=S)NCc1cccnc1)c1ccc2c(c1)OCCO2 +516444,O=C(NC(=S)NCc1cccnc1)c1ccc2c(c1)OCCO2,330.09069,[M+H]+,30.0,test,O=C(NC(=S)NCc1cccnc1)c1ccc2c(c1)OCCO2 +516445,O=C(NC(=S)NCc1cccnc1)c1ccc2c(c1)OCCO2,330.09069,[M+H]+,20.0,test,O=C(NC(=S)NCc1cccnc1)c1ccc2c(c1)OCCO2 +516446,COC(=O)c1sc2ccccc2c1NC(=O)c1c(C)cnn1C,330.09069,[M+H]+,20.0,test,COC(=O)c1sc2ccccc2c1NC(=O)c1c(C)cnn1C +516447,COC(=O)c1sc2ccccc2c1NC(=O)c1c(C)cnn1C,330.09069,[M+H]+,20.0,test,COC(=O)c1sc2ccccc2c1NC(=O)c1c(C)cnn1C +516448,COC(=O)c1sc2ccccc2c1NC(=O)c1c(C)cnn1C,330.09069,[M+H]+,60.0,test,COC(=O)c1sc2ccccc2c1NC(=O)c1c(C)cnn1C +516449,COC(=O)c1sc2ccccc2c1NC(=O)c1c(C)cnn1C,330.09069,[M+H]+,30.0,test,COC(=O)c1sc2ccccc2c1NC(=O)c1c(C)cnn1C +516450,COC(=O)c1sc2ccccc2c1NC(=O)c1c(C)cnn1C,330.09069,[M+H]+,20.0,test,COC(=O)c1sc2ccccc2c1NC(=O)c1c(C)cnn1C +516451,COC(=O)c1sc2ccccc2c1NC(=O)c1c(C)cnn1C,330.09069,[M+H]+,60.0,test,COC(=O)c1sc2ccccc2c1NC(=O)c1c(C)cnn1C +516452,COC(=O)c1sc2ccccc2c1NC(=O)c1c(C)cnn1C,330.09069,[M+H]+,30.0,test,COC(=O)c1sc2ccccc2c1NC(=O)c1c(C)cnn1C +516453,COC(=O)c1sc2ccccc2c1NC(=O)c1c(C)cnn1C,330.09069,[M+H]+,20.0,test,COC(=O)c1sc2ccccc2c1NC(=O)c1c(C)cnn1C +516454,COc1ccc(C(=O)Nc2c(C)ccc3nsnc23)c(OC)c1,312.08013,[M+H-H2O]+,30.0,test,COc1ccc(C(=O)Nc2c(C)ccc3nsnc23)c(OC)c1 +516455,COc1ccc(C(=O)Nc2c(C)ccc3nsnc23)c(OC)c1,312.08013,[M+H-H2O]+,20.0,test,COc1ccc(C(=O)Nc2c(C)ccc3nsnc23)c(OC)c1 +516456,COc1ccc(C(=O)Nc2c(C)ccc3nsnc23)c(OC)c1,312.08013,[M+H-H2O]+,30.0,test,COc1ccc(C(=O)Nc2c(C)ccc3nsnc23)c(OC)c1 +516457,COc1ccc(C(=O)Nc2c(C)ccc3nsnc23)c(OC)c1,330.09069,[M+H]+,20.0,test,COc1ccc(C(=O)Nc2c(C)ccc3nsnc23)c(OC)c1 +516458,COc1ccc(C(=O)Nc2c(C)ccc3nsnc23)c(OC)c1,330.09069,[M+H]+,20.0,test,COc1ccc(C(=O)Nc2c(C)ccc3nsnc23)c(OC)c1 +516459,COc1ccc(C(=O)Nc2c(C)ccc3nsnc23)c(OC)c1,330.09069,[M+H]+,60.0,test,COc1ccc(C(=O)Nc2c(C)ccc3nsnc23)c(OC)c1 +516460,COc1ccc(C(=O)Nc2c(C)ccc3nsnc23)c(OC)c1,330.09069,[M+H]+,30.0,test,COc1ccc(C(=O)Nc2c(C)ccc3nsnc23)c(OC)c1 +516461,COc1ccc(C(=O)Nc2c(C)ccc3nsnc23)c(OC)c1,330.09069,[M+H]+,20.0,test,COc1ccc(C(=O)Nc2c(C)ccc3nsnc23)c(OC)c1 +516462,COc1ccc(C(=O)Nc2c(C)ccc3nsnc23)c(OC)c1,330.09069,[M+H]+,30.0,test,COc1ccc(C(=O)Nc2c(C)ccc3nsnc23)c(OC)c1 +516463,COc1ccc(C(=O)Nc2c(C)ccc3nsnc23)c(OC)c1,330.09069,[M+H]+,20.0,test,COc1ccc(C(=O)Nc2c(C)ccc3nsnc23)c(OC)c1 +516464,COc1ccc(C(=O)Nc2c(C)ccc3nsnc23)c(OC)c1,330.09069,[M+H]+,60.0,test,COc1ccc(C(=O)Nc2c(C)ccc3nsnc23)c(OC)c1 +516465,CS(=O)(=O)Nc1ccc2ncn(Cc3ccccc3)c(=O)c2c1,330.09069,[M+H]+,20.0,test,CS(=O)(=O)Nc1ccc2ncn(Cc3ccccc3)c(=O)c2c1 +516466,CS(=O)(=O)Nc1ccc2ncn(Cc3ccccc3)c(=O)c2c1,330.09069,[M+H]+,20.0,test,CS(=O)(=O)Nc1ccc2ncn(Cc3ccccc3)c(=O)c2c1 +516467,CS(=O)(=O)Nc1ccc2ncn(Cc3ccccc3)c(=O)c2c1,330.09069,[M+H]+,60.0,test,CS(=O)(=O)Nc1ccc2ncn(Cc3ccccc3)c(=O)c2c1 +516468,CS(=O)(=O)Nc1ccc2ncn(Cc3ccccc3)c(=O)c2c1,330.09069,[M+H]+,30.0,test,CS(=O)(=O)Nc1ccc2ncn(Cc3ccccc3)c(=O)c2c1 +516469,CS(=O)(=O)Nc1ccc2ncn(Cc3ccccc3)c(=O)c2c1,330.09069,[M+H]+,20.0,test,CS(=O)(=O)Nc1ccc2ncn(Cc3ccccc3)c(=O)c2c1 +516470,CS(=O)(=O)Nc1ccc2ncn(Cc3ccccc3)c(=O)c2c1,330.09069,[M+H]+,60.0,test,CS(=O)(=O)Nc1ccc2ncn(Cc3ccccc3)c(=O)c2c1 +516471,CS(=O)(=O)Nc1ccc2ncn(Cc3ccccc3)c(=O)c2c1,330.09069,[M+H]+,30.0,test,CS(=O)(=O)Nc1ccc2ncn(Cc3ccccc3)c(=O)c2c1 +516472,CS(=O)(=O)Nc1ccc2ncn(Cc3ccccc3)c(=O)c2c1,330.09069,[M+H]+,20.0,test,CS(=O)(=O)Nc1ccc2ncn(Cc3ccccc3)c(=O)c2c1 +516473,Cc1cccc(NC(=S)NNC(=O)c2ccc3c(c2)OCO3)c1,330.09069,[M+H]+,20.0,test,Cc1cccc(NC(=S)NNC(=O)c2ccc3c(c2)OCO3)c1 +516474,Cc1cccc(NC(=S)NNC(=O)c2ccc3c(c2)OCO3)c1,330.09069,[M+H]+,20.0,test,Cc1cccc(NC(=S)NNC(=O)c2ccc3c(c2)OCO3)c1 +516475,Cc1cccc(NC(=S)NNC(=O)c2ccc3c(c2)OCO3)c1,330.09069,[M+H]+,60.0,test,Cc1cccc(NC(=S)NNC(=O)c2ccc3c(c2)OCO3)c1 +516476,Cc1cccc(NC(=S)NNC(=O)c2ccc3c(c2)OCO3)c1,330.09069,[M+H]+,15.0,test,Cc1cccc(NC(=S)NNC(=O)c2ccc3c(c2)OCO3)c1 +516477,Cc1cccc(NC(=S)NNC(=O)c2ccc3c(c2)OCO3)c1,330.09069,[M+H]+,20.0,test,Cc1cccc(NC(=S)NNC(=O)c2ccc3c(c2)OCO3)c1 +516478,COc1ccc(N2C(=O)CC(Sc3nccc(C)n3)C2=O)cc1,330.09069,[M+H]+,20.0,test,COc1ccc(N2C(=O)CC(Sc3nccc(C)n3)C2=O)cc1 +516479,COc1ccc(N2C(=O)CC(Sc3nccc(C)n3)C2=O)cc1,330.09069,[M+H]+,20.0,test,COc1ccc(N2C(=O)CC(Sc3nccc(C)n3)C2=O)cc1 +516480,COc1ccc(N2C(=O)CC(Sc3nccc(C)n3)C2=O)cc1,330.09069,[M+H]+,60.0,test,COc1ccc(N2C(=O)CC(Sc3nccc(C)n3)C2=O)cc1 +516481,COc1ccc(N2C(=O)CC(Sc3nccc(C)n3)C2=O)cc1,330.09069,[M+H]+,30.0,test,COc1ccc(N2C(=O)CC(Sc3nccc(C)n3)C2=O)cc1 +516482,COc1ccc(N2C(=O)CC(Sc3nccc(C)n3)C2=O)cc1,330.09069,[M+H]+,20.0,test,COc1ccc(N2C(=O)CC(Sc3nccc(C)n3)C2=O)cc1 +516483,CCOC(=O)c1cnn2ccc(NC(=O)c3cc(C)cs3)cc12,330.09069,[M+H]+,20.0,test,CCOC(=O)c1cnn2ccc(NC(=O)c3cc(C)cs3)cc12 +516484,CCOC(=O)c1cnn2ccc(NC(=O)c3cc(C)cs3)cc12,330.09069,[M+H]+,20.0,test,CCOC(=O)c1cnn2ccc(NC(=O)c3cc(C)cs3)cc12 +516485,CCOC(=O)c1cnn2ccc(NC(=O)c3cc(C)cs3)cc12,330.09069,[M+H]+,30.0,test,CCOC(=O)c1cnn2ccc(NC(=O)c3cc(C)cs3)cc12 +516486,CCOC(=O)c1cnn2ccc(NC(=O)c3cc(C)cs3)cc12,330.09069,[M+H]+,60.0,test,CCOC(=O)c1cnn2ccc(NC(=O)c3cc(C)cs3)cc12 +516487,CCOC(=O)c1cnn2ccc(NC(=O)c3cc(C)cs3)cc12,330.09069,[M+H]+,20.0,test,CCOC(=O)c1cnn2ccc(NC(=O)c3cc(C)cs3)cc12 +516488,CCOC(=O)c1cnn2ccc(NC(=O)c3cc(C)cs3)cc12,330.09069,[M+H]+,45.0,test,CCOC(=O)c1cnn2ccc(NC(=O)c3cc(C)cs3)cc12 +516489,CCOC(=O)c1cnn2ccc(NC(=O)c3cc(C)cs3)cc12,330.09069,[M+H]+,60.0,test,CCOC(=O)c1cnn2ccc(NC(=O)c3cc(C)cs3)cc12 +516490,CCOC(=O)c1cnn2ccc(NC(=O)c3cc(C)cs3)cc12,330.09069,[M+H]+,20.0,test,CCOC(=O)c1cnn2ccc(NC(=O)c3cc(C)cs3)cc12 +516491,COc1cc(CSc2nc(=O)n3ccccc3n2)cc(OC)c1,330.09069,[M+H]+,20.0,test,COc1cc(CSc2nc(=O)n3ccccc3n2)cc(OC)c1 +516492,COc1cc(CSc2nc(=O)n3ccccc3n2)cc(OC)c1,330.09069,[M+H]+,20.0,test,COc1cc(CSc2nc(=O)n3ccccc3n2)cc(OC)c1 +516493,COc1cc(CSc2nc(=O)n3ccccc3n2)cc(OC)c1,330.09069,[M+H]+,60.0,test,COc1cc(CSc2nc(=O)n3ccccc3n2)cc(OC)c1 +516494,COc1cc(CSc2nc(=O)n3ccccc3n2)cc(OC)c1,330.09069,[M+H]+,30.0,test,COc1cc(CSc2nc(=O)n3ccccc3n2)cc(OC)c1 +516495,COc1cc(CSc2nc(=O)n3ccccc3n2)cc(OC)c1,330.09069,[M+H]+,20.0,test,COc1cc(CSc2nc(=O)n3ccccc3n2)cc(OC)c1 +516496,COc1cc(CSc2nc(=O)n3ccccc3n2)cc(OC)c1,330.09069,[M+H]+,30.0,test,COc1cc(CSc2nc(=O)n3ccccc3n2)cc(OC)c1 +516497,COc1cc(CSc2nc(=O)n3ccccc3n2)cc(OC)c1,330.09069,[M+H]+,60.0,test,COc1cc(CSc2nc(=O)n3ccccc3n2)cc(OC)c1 +516498,COc1cc(CSc2nc(=O)n3ccccc3n2)cc(OC)c1,330.09069,[M+H]+,20.0,test,COc1cc(CSc2nc(=O)n3ccccc3n2)cc(OC)c1 +516499,COC(=O)CNC(=O)c1csc(-c2cc3ccccc3n2C)n1,330.09069,[M+H]+,20.0,test,COC(=O)CNC(=O)c1csc(-c2cc3ccccc3n2C)n1 +516500,COC(=O)CNC(=O)c1csc(-c2cc3ccccc3n2C)n1,330.09069,[M+H]+,20.0,test,COC(=O)CNC(=O)c1csc(-c2cc3ccccc3n2C)n1 +516501,COC(=O)CNC(=O)c1csc(-c2cc3ccccc3n2C)n1,330.09069,[M+H]+,60.0,test,COC(=O)CNC(=O)c1csc(-c2cc3ccccc3n2C)n1 +516502,COC(=O)CNC(=O)c1csc(-c2cc3ccccc3n2C)n1,330.09069,[M+H]+,30.0,test,COC(=O)CNC(=O)c1csc(-c2cc3ccccc3n2C)n1 +516503,COC(=O)CNC(=O)c1csc(-c2cc3ccccc3n2C)n1,330.09069,[M+H]+,20.0,test,COC(=O)CNC(=O)c1csc(-c2cc3ccccc3n2C)n1 +516504,COC(=O)CNC(=O)c1csc(-c2cc3ccccc3n2C)n1,330.09069,[M+H]+,60.0,test,COC(=O)CNC(=O)c1csc(-c2cc3ccccc3n2C)n1 +516505,COC(=O)CNC(=O)c1csc(-c2cc3ccccc3n2C)n1,330.09069,[M+H]+,30.0,test,COC(=O)CNC(=O)c1csc(-c2cc3ccccc3n2C)n1 +516506,COC(=O)CNC(=O)c1csc(-c2cc3ccccc3n2C)n1,330.09069,[M+H]+,20.0,test,COC(=O)CNC(=O)c1csc(-c2cc3ccccc3n2C)n1 +516507,O=C(Cc1cccs1)NCCn1nc(-c2ccco2)ccc1=O,330.09069,[M+H]+,20.0,test,O=C(Cc1cccs1)NCCn1nc(-c2ccco2)ccc1=O +516508,O=C(Cc1cccs1)NCCn1nc(-c2ccco2)ccc1=O,330.09069,[M+H]+,20.0,test,O=C(Cc1cccs1)NCCn1nc(-c2ccco2)ccc1=O +516509,O=C(Cc1cccs1)NCCn1nc(-c2ccco2)ccc1=O,330.09069,[M+H]+,60.0,test,O=C(Cc1cccs1)NCCn1nc(-c2ccco2)ccc1=O +516510,O=C(Cc1cccs1)NCCn1nc(-c2ccco2)ccc1=O,330.09069,[M+H]+,30.0,test,O=C(Cc1cccs1)NCCn1nc(-c2ccco2)ccc1=O +516511,O=C(Cc1cccs1)NCCn1nc(-c2ccco2)ccc1=O,330.09069,[M+H]+,20.0,test,O=C(Cc1cccs1)NCCn1nc(-c2ccco2)ccc1=O +516512,O=C(Cc1cccs1)NCCn1nc(-c2ccco2)ccc1=O,330.09069,[M+H]+,30.0,test,O=C(Cc1cccs1)NCCn1nc(-c2ccco2)ccc1=O +516513,O=C(Cc1cccs1)NCCn1nc(-c2ccco2)ccc1=O,330.09069,[M+H]+,60.0,test,O=C(Cc1cccs1)NCCn1nc(-c2ccco2)ccc1=O +516514,O=C(Cc1cccs1)NCCn1nc(-c2ccco2)ccc1=O,330.09069,[M+H]+,20.0,test,O=C(Cc1cccs1)NCCn1nc(-c2ccco2)ccc1=O +516515,Cc1cc(C(=O)N2CC(c3nc(-c4ccsc4)no3)C2)c(C)o1,330.09069,[M+H]+,20.0,test,Cc1cc(C(=O)N2CC(c3nc(-c4ccsc4)no3)C2)c(C)o1 +516516,Cc1cc(C(=O)N2CC(c3nc(-c4ccsc4)no3)C2)c(C)o1,330.09069,[M+H]+,20.0,test,Cc1cc(C(=O)N2CC(c3nc(-c4ccsc4)no3)C2)c(C)o1 +516517,Cc1cc(C(=O)N2CC(c3nc(-c4ccsc4)no3)C2)c(C)o1,330.09069,[M+H]+,60.0,test,Cc1cc(C(=O)N2CC(c3nc(-c4ccsc4)no3)C2)c(C)o1 +516518,Cc1cc(C(=O)N2CC(c3nc(-c4ccsc4)no3)C2)c(C)o1,330.09069,[M+H]+,15.0,test,Cc1cc(C(=O)N2CC(c3nc(-c4ccsc4)no3)C2)c(C)o1 +516519,Cc1cc(C(=O)N2CC(c3nc(-c4ccsc4)no3)C2)c(C)o1,330.09069,[M+H]+,20.0,test,Cc1cc(C(=O)N2CC(c3nc(-c4ccsc4)no3)C2)c(C)o1 +516520,O=C(c1ccc(Br)o1)N1CCC(COc2ccncc2Cl)CC1,399.01056,[M+H]+,20.0,test,O=C(c1ccc(Br)o1)N1CCC(COc2ccncc2Cl)CC1 +516521,O=C(c1ccc(Br)o1)N1CCC(COc2ccncc2Cl)CC1,399.01056,[M+H]+,20.0,test,O=C(c1ccc(Br)o1)N1CCC(COc2ccncc2Cl)CC1 +516522,O=C(c1ccc(Br)o1)N1CCC(COc2ccncc2Cl)CC1,399.01056,[M+H]+,15.0,test,O=C(c1ccc(Br)o1)N1CCC(COc2ccncc2Cl)CC1 +516523,O=C(c1ccc(Br)o1)N1CCC(COc2ccncc2Cl)CC1,399.01056,[M+H]+,60.0,test,O=C(c1ccc(Br)o1)N1CCC(COc2ccncc2Cl)CC1 +516524,O=C(c1ccc(Br)o1)N1CCC(COc2ccncc2Cl)CC1,399.01056,[M+H]+,20.0,test,O=C(c1ccc(Br)o1)N1CCC(COc2ccncc2Cl)CC1 +516525,O=C(Cc1cccnc1)N1CCC(Oc2ccncc2Br)C1,362.04987,[M+H]+,20.0,test,O=C(Cc1cccnc1)N1CCC(Oc2ccncc2Br)C1 +516526,O=C(Cc1cccnc1)N1CCC(Oc2ccncc2Br)C1,362.04987,[M+H]+,20.0,test,O=C(Cc1cccnc1)N1CCC(Oc2ccncc2Br)C1 +516527,O=C(Cc1cccnc1)N1CCC(Oc2ccncc2Br)C1,362.04987,[M+H]+,60.0,test,O=C(Cc1cccnc1)N1CCC(Oc2ccncc2Br)C1 +516528,O=C(Cc1cccnc1)N1CCC(Oc2ccncc2Br)C1,362.04987,[M+H]+,30.0,test,O=C(Cc1cccnc1)N1CCC(Oc2ccncc2Br)C1 +516529,O=C(Cc1cccnc1)N1CCC(Oc2ccncc2Br)C1,362.04987,[M+H]+,20.0,test,O=C(Cc1cccnc1)N1CCC(Oc2ccncc2Br)C1 +516530,O=C(CCC(=O)N/N=C/c1ccc(Br)s1)NCc1ccccc1,392.00738,[M-H]-,20.0,test,O=C(CCC(=O)N/N=C/c1ccc(Br)s1)NCc1ccccc1 +516531,O=C(CCC(=O)N/N=C/c1ccc(Br)s1)NCc1ccccc1,392.00738,[M-H]-,20.0,test,O=C(CCC(=O)N/N=C/c1ccc(Br)s1)NCc1ccccc1 +516532,O=C(CCC(=O)N/N=C/c1ccc(Br)s1)NCc1ccccc1,392.00738,[M-H]-,60.0,test,O=C(CCC(=O)N/N=C/c1ccc(Br)s1)NCc1ccccc1 +516533,O=C(CCC(=O)N/N=C/c1ccc(Br)s1)NCc1ccccc1,392.00738,[M-H]-,15.0,test,O=C(CCC(=O)N/N=C/c1ccc(Br)s1)NCc1ccccc1 +516534,O=C(CCC(=O)N/N=C/c1ccc(Br)s1)NCc1ccccc1,392.00738,[M-H]-,20.0,test,O=C(CCC(=O)N/N=C/c1ccc(Br)s1)NCc1ccccc1 +516535,O=C(CCC(=O)N/N=C/c1ccc(Br)s1)NCc1ccccc1,394.02194,[M+H]+,20.0,test,O=C(CCC(=O)N/N=C/c1ccc(Br)s1)NCc1ccccc1 +516536,O=C(CCC(=O)N/N=C/c1ccc(Br)s1)NCc1ccccc1,394.02194,[M+H]+,20.0,test,O=C(CCC(=O)N/N=C/c1ccc(Br)s1)NCc1ccccc1 +516537,O=C(CCC(=O)N/N=C/c1ccc(Br)s1)NCc1ccccc1,394.02194,[M+H]+,60.0,test,O=C(CCC(=O)N/N=C/c1ccc(Br)s1)NCc1ccccc1 +516538,O=C(CCC(=O)N/N=C/c1ccc(Br)s1)NCc1ccccc1,394.02194,[M+H]+,15.0,test,O=C(CCC(=O)N/N=C/c1ccc(Br)s1)NCc1ccccc1 +516539,O=C(CCC(=O)N/N=C/c1ccc(Br)s1)NCc1ccccc1,394.02194,[M+H]+,20.0,test,O=C(CCC(=O)N/N=C/c1ccc(Br)s1)NCc1ccccc1 +516540,COc1ccc(CC(=O)NNC(=S)Nc2ccccc2)cc1Br,392.00738,[M-H]-,20.0,test,COc1ccc(CC(=O)NNC(=S)Nc2ccccc2)cc1Br +516541,COc1ccc(CC(=O)NNC(=S)Nc2ccccc2)cc1Br,392.00738,[M-H]-,20.0,test,COc1ccc(CC(=O)NNC(=S)Nc2ccccc2)cc1Br +516542,COc1ccc(CC(=O)NNC(=S)Nc2ccccc2)cc1Br,392.00738,[M-H]-,60.0,test,COc1ccc(CC(=O)NNC(=S)Nc2ccccc2)cc1Br +516543,COc1ccc(CC(=O)NNC(=S)Nc2ccccc2)cc1Br,392.00738,[M-H]-,30.0,test,COc1ccc(CC(=O)NNC(=S)Nc2ccccc2)cc1Br +516544,COc1ccc(CC(=O)NNC(=S)Nc2ccccc2)cc1Br,392.00738,[M-H]-,20.0,test,COc1ccc(CC(=O)NNC(=S)Nc2ccccc2)cc1Br +516545,COc1ccc(CC(=O)NNC(=S)Nc2ccccc2)cc1Br,392.00738,[M-H]-,30.0,test,COc1ccc(CC(=O)NNC(=S)Nc2ccccc2)cc1Br +516546,COc1ccc(CC(=O)NNC(=S)Nc2ccccc2)cc1Br,392.00738,[M-H]-,60.0,test,COc1ccc(CC(=O)NNC(=S)Nc2ccccc2)cc1Br +516547,COc1ccc(CC(=O)NNC(=S)Nc2ccccc2)cc1Br,392.00738,[M-H]-,20.0,test,COc1ccc(CC(=O)NNC(=S)Nc2ccccc2)cc1Br +516548,COc1ccc(CC(=O)NNC(=S)Nc2ccccc2)cc1Br,394.02194,[M+H]+,20.0,test,COc1ccc(CC(=O)NNC(=S)Nc2ccccc2)cc1Br +516549,COc1ccc(CC(=O)NNC(=S)Nc2ccccc2)cc1Br,394.02194,[M+H]+,20.0,test,COc1ccc(CC(=O)NNC(=S)Nc2ccccc2)cc1Br +516550,COc1ccc(CC(=O)NNC(=S)Nc2ccccc2)cc1Br,394.02194,[M+H]+,60.0,test,COc1ccc(CC(=O)NNC(=S)Nc2ccccc2)cc1Br +516551,COc1ccc(CC(=O)NNC(=S)Nc2ccccc2)cc1Br,394.02194,[M+H]+,15.0,test,COc1ccc(CC(=O)NNC(=S)Nc2ccccc2)cc1Br +516552,COc1ccc(CC(=O)NNC(=S)Nc2ccccc2)cc1Br,394.02194,[M+H]+,20.0,test,COc1ccc(CC(=O)NNC(=S)Nc2ccccc2)cc1Br +516553,O=C(CCCOc1ccc(Cl)cc1Cl)NCc1ccncc1,373.02828,[M+Cl]-,20.0,test,O=C(CCCOc1ccc(Cl)cc1Cl)NCc1ccncc1 +516554,O=C(CCCOc1ccc(Cl)cc1Cl)NCc1ccncc1,373.02828,[M+Cl]-,20.0,test,O=C(CCCOc1ccc(Cl)cc1Cl)NCc1ccncc1 +516555,O=C(CCCOc1ccc(Cl)cc1Cl)NCc1ccncc1,373.02828,[M+Cl]-,60.0,test,O=C(CCCOc1ccc(Cl)cc1Cl)NCc1ccncc1 +516556,O=C(CCCOc1ccc(Cl)cc1Cl)NCc1ccncc1,373.02828,[M+Cl]-,15.0,test,O=C(CCCOc1ccc(Cl)cc1Cl)NCc1ccncc1 +516557,O=C(CCCOc1ccc(Cl)cc1Cl)NCc1ccncc1,373.02828,[M+Cl]-,20.0,test,O=C(CCCOc1ccc(Cl)cc1Cl)NCc1ccncc1 +516558,O=C(CCCOc1ccc(Cl)cc1Cl)NCc1ccncc1,383.05709,[M+FA]-,20.0,test,O=C(CCCOc1ccc(Cl)cc1Cl)NCc1ccncc1 +516559,O=C(CCCOc1ccc(Cl)cc1Cl)NCc1ccncc1,383.05709,[M+FA]-,20.0,test,O=C(CCCOc1ccc(Cl)cc1Cl)NCc1ccncc1 +516560,O=C(CCCOc1ccc(Cl)cc1Cl)NCc1ccncc1,383.05709,[M+FA]-,60.0,test,O=C(CCCOc1ccc(Cl)cc1Cl)NCc1ccncc1 +516561,O=C(CCCOc1ccc(Cl)cc1Cl)NCc1ccncc1,383.05709,[M+FA]-,15.0,test,O=C(CCCOc1ccc(Cl)cc1Cl)NCc1ccncc1 +516562,O=C(CCCOc1ccc(Cl)cc1Cl)NCc1ccncc1,383.05709,[M+FA]-,20.0,test,O=C(CCCOc1ccc(Cl)cc1Cl)NCc1ccncc1 +516563,O=C(CCCOc1ccc(Cl)cc1Cl)NCc1ccncc1,383.05709,[M+FA]-,15.0,test,O=C(CCCOc1ccc(Cl)cc1Cl)NCc1ccncc1 +516564,O=C(CCCOc1ccc(Cl)cc1Cl)NCc1ccncc1,383.05709,[M+FA]-,20.0,test,O=C(CCCOc1ccc(Cl)cc1Cl)NCc1ccncc1 +516565,O=C(CCCOc1ccc(Cl)cc1Cl)NCc1ccncc1,383.05709,[M+FA]-,60.0,test,O=C(CCCOc1ccc(Cl)cc1Cl)NCc1ccncc1 +516566,O=C(CCCOc1ccc(Cl)cc1Cl)NCc1ccncc1,339.06616,[M+H]+,20.0,test,O=C(CCCOc1ccc(Cl)cc1Cl)NCc1ccncc1 +516567,O=C(CCCOc1ccc(Cl)cc1Cl)NCc1ccncc1,339.06616,[M+H]+,20.0,test,O=C(CCCOc1ccc(Cl)cc1Cl)NCc1ccncc1 +516568,O=C(CCCOc1ccc(Cl)cc1Cl)NCc1ccncc1,339.06616,[M+H]+,45.0,test,O=C(CCCOc1ccc(Cl)cc1Cl)NCc1ccncc1 +516569,O=C(CCCOc1ccc(Cl)cc1Cl)NCc1ccncc1,339.06616,[M+H]+,60.0,test,O=C(CCCOc1ccc(Cl)cc1Cl)NCc1ccncc1 +516570,O=C(CCCOc1ccc(Cl)cc1Cl)NCc1ccncc1,339.06616,[M+H]+,20.0,test,O=C(CCCOc1ccc(Cl)cc1Cl)NCc1ccncc1 +516571,O=C(CCCOc1ccc(Cl)cc1Cl)NCc1ccncc1,339.06616,[M+H]+,60.0,test,O=C(CCCOc1ccc(Cl)cc1Cl)NCc1ccncc1 +516572,O=C(CCCOc1ccc(Cl)cc1Cl)NCc1ccncc1,339.06616,[M+H]+,45.0,test,O=C(CCCOc1ccc(Cl)cc1Cl)NCc1ccncc1 +516573,O=C(CCCOc1ccc(Cl)cc1Cl)NCc1ccncc1,339.06616,[M+H]+,20.0,test,O=C(CCCOc1ccc(Cl)cc1Cl)NCc1ccncc1 +516574,Cc1ccc(NC(=O)CCCOc2ccc(Cl)cc2Cl)nc1,339.06616,[M+H]+,20.0,test,Cc1ccc(NC(=O)CCCOc2ccc(Cl)cc2Cl)nc1 +516575,Cc1ccc(NC(=O)CCCOc2ccc(Cl)cc2Cl)nc1,339.06616,[M+H]+,20.0,test,Cc1ccc(NC(=O)CCCOc2ccc(Cl)cc2Cl)nc1 +516576,Cc1ccc(NC(=O)CCCOc2ccc(Cl)cc2Cl)nc1,339.06616,[M+H]+,60.0,test,Cc1ccc(NC(=O)CCCOc2ccc(Cl)cc2Cl)nc1 +516577,Cc1ccc(NC(=O)CCCOc2ccc(Cl)cc2Cl)nc1,339.06616,[M+H]+,30.0,test,Cc1ccc(NC(=O)CCCOc2ccc(Cl)cc2Cl)nc1 +516578,Cc1ccc(NC(=O)CCCOc2ccc(Cl)cc2Cl)nc1,339.06616,[M+H]+,20.0,test,Cc1ccc(NC(=O)CCCOc2ccc(Cl)cc2Cl)nc1 +516579,Cc1ccc(NC(=O)CCCOc2ccc(Cl)cc2Cl)nc1,339.06616,[M+H]+,60.0,test,Cc1ccc(NC(=O)CCCOc2ccc(Cl)cc2Cl)nc1 +516580,Cc1ccc(NC(=O)CCCOc2ccc(Cl)cc2Cl)nc1,339.06616,[M+H]+,30.0,test,Cc1ccc(NC(=O)CCCOc2ccc(Cl)cc2Cl)nc1 +516581,Cc1ccc(NC(=O)CCCOc2ccc(Cl)cc2Cl)nc1,339.06616,[M+H]+,20.0,test,Cc1ccc(NC(=O)CCCOc2ccc(Cl)cc2Cl)nc1 +516582,Cc1cc(C)nc(NC2=NCCN2C(=O)Nc2cc(Cl)c(Cl)cc2)n1,379.08354,[M+H]+,20.0,test,Cc1cc(C)nc(NC2=NCCN2C(=O)Nc2ccc(Cl)c(Cl)c2)n1 +516583,Cc1cc(C)nc(NC2=NCCN2C(=O)Nc2cc(Cl)c(Cl)cc2)n1,379.08354,[M+H]+,20.0,test,Cc1cc(C)nc(NC2=NCCN2C(=O)Nc2ccc(Cl)c(Cl)c2)n1 +516584,Cc1cc(C)nc(NC2=NCCN2C(=O)Nc2cc(Cl)c(Cl)cc2)n1,379.08354,[M+H]+,60.0,test,Cc1cc(C)nc(NC2=NCCN2C(=O)Nc2ccc(Cl)c(Cl)c2)n1 +516585,Cc1cc(C)nc(NC2=NCCN2C(=O)Nc2cc(Cl)c(Cl)cc2)n1,379.08354,[M+H]+,30.0,test,Cc1cc(C)nc(NC2=NCCN2C(=O)Nc2ccc(Cl)c(Cl)c2)n1 +516586,Cc1cc(C)nc(NC2=NCCN2C(=O)Nc2cc(Cl)c(Cl)cc2)n1,379.08354,[M+H]+,20.0,test,Cc1cc(C)nc(NC2=NCCN2C(=O)Nc2ccc(Cl)c(Cl)c2)n1 +516587,O=C(CN1CCC(c2nnc(C(F)(F)F)o2)CC1)Nc1cc(Cl)ccc1,387.08411,[M-H]-,20.0,test,O=C(CN1CCC(c2nnc(C(F)(F)F)o2)CC1)Nc1cccc(Cl)c1 +516588,O=C(CN1CCC(c2nnc(C(F)(F)F)o2)CC1)Nc1cc(Cl)ccc1,387.08411,[M-H]-,20.0,test,O=C(CN1CCC(c2nnc(C(F)(F)F)o2)CC1)Nc1cccc(Cl)c1 +516589,O=C(CN1CCC(c2nnc(C(F)(F)F)o2)CC1)Nc1cc(Cl)ccc1,387.08411,[M-H]-,60.0,test,O=C(CN1CCC(c2nnc(C(F)(F)F)o2)CC1)Nc1cccc(Cl)c1 +516590,O=C(CN1CCC(c2nnc(C(F)(F)F)o2)CC1)Nc1cc(Cl)ccc1,387.08411,[M-H]-,30.0,test,O=C(CN1CCC(c2nnc(C(F)(F)F)o2)CC1)Nc1cccc(Cl)c1 +516591,O=C(CN1CCC(c2nnc(C(F)(F)F)o2)CC1)Nc1cc(Cl)ccc1,387.08411,[M-H]-,20.0,test,O=C(CN1CCC(c2nnc(C(F)(F)F)o2)CC1)Nc1cccc(Cl)c1 +516592,O=C(CN1CCC(c2nnc(C(F)(F)F)o2)CC1)Nc1cc(Cl)ccc1,387.08411,[M-H]-,60.0,test,O=C(CN1CCC(c2nnc(C(F)(F)F)o2)CC1)Nc1cccc(Cl)c1 +516593,O=C(CN1CCC(c2nnc(C(F)(F)F)o2)CC1)Nc1cc(Cl)ccc1,387.08411,[M-H]-,30.0,test,O=C(CN1CCC(c2nnc(C(F)(F)F)o2)CC1)Nc1cccc(Cl)c1 +516594,O=C(CN1CCC(c2nnc(C(F)(F)F)o2)CC1)Nc1cc(Cl)ccc1,387.08411,[M-H]-,20.0,test,O=C(CN1CCC(c2nnc(C(F)(F)F)o2)CC1)Nc1cccc(Cl)c1 +516595,O=C(CN1CCC(c2nnc(C(F)(F)F)o2)CC1)Nc1cc(Cl)ccc1,433.08959,[M+FA]-,20.0,test,O=C(CN1CCC(c2nnc(C(F)(F)F)o2)CC1)Nc1cccc(Cl)c1 +516596,O=C(CN1CCC(c2nnc(C(F)(F)F)o2)CC1)Nc1cc(Cl)ccc1,433.08959,[M+FA]-,20.0,test,O=C(CN1CCC(c2nnc(C(F)(F)F)o2)CC1)Nc1cccc(Cl)c1 +516597,O=C(CN1CCC(c2nnc(C(F)(F)F)o2)CC1)Nc1cc(Cl)ccc1,433.08959,[M+FA]-,60.0,test,O=C(CN1CCC(c2nnc(C(F)(F)F)o2)CC1)Nc1cccc(Cl)c1 +516598,O=C(CN1CCC(c2nnc(C(F)(F)F)o2)CC1)Nc1cc(Cl)ccc1,433.08959,[M+FA]-,15.0,test,O=C(CN1CCC(c2nnc(C(F)(F)F)o2)CC1)Nc1cccc(Cl)c1 +516599,O=C(CN1CCC(c2nnc(C(F)(F)F)o2)CC1)Nc1cc(Cl)ccc1,433.08959,[M+FA]-,20.0,test,O=C(CN1CCC(c2nnc(C(F)(F)F)o2)CC1)Nc1cccc(Cl)c1 +516600,O=C(CN1CCC(c2nnc(C(F)(F)F)o2)CC1)Nc1cc(Cl)ccc1,389.09866,[M+H]+,20.0,test,O=C(CN1CCC(c2nnc(C(F)(F)F)o2)CC1)Nc1cccc(Cl)c1 +516601,O=C(CN1CCC(c2nnc(C(F)(F)F)o2)CC1)Nc1cc(Cl)ccc1,389.09866,[M+H]+,20.0,test,O=C(CN1CCC(c2nnc(C(F)(F)F)o2)CC1)Nc1cccc(Cl)c1 +516602,O=C(CN1CCC(c2nnc(C(F)(F)F)o2)CC1)Nc1cc(Cl)ccc1,389.09866,[M+H]+,60.0,test,O=C(CN1CCC(c2nnc(C(F)(F)F)o2)CC1)Nc1cccc(Cl)c1 +516603,O=C(CN1CCC(c2nnc(C(F)(F)F)o2)CC1)Nc1cc(Cl)ccc1,389.09866,[M+H]+,30.0,test,O=C(CN1CCC(c2nnc(C(F)(F)F)o2)CC1)Nc1cccc(Cl)c1 +516604,O=C(CN1CCC(c2nnc(C(F)(F)F)o2)CC1)Nc1cc(Cl)ccc1,389.09866,[M+H]+,20.0,test,O=C(CN1CCC(c2nnc(C(F)(F)F)o2)CC1)Nc1cccc(Cl)c1 +516605,O=C(CN1CCC(c2nnc(C(F)(F)F)o2)CC1)Nc1cc(Cl)ccc1,389.09866,[M+H]+,60.0,test,O=C(CN1CCC(c2nnc(C(F)(F)F)o2)CC1)Nc1cccc(Cl)c1 +516606,O=C(CN1CCC(c2nnc(C(F)(F)F)o2)CC1)Nc1cc(Cl)ccc1,389.09866,[M+H]+,30.0,test,O=C(CN1CCC(c2nnc(C(F)(F)F)o2)CC1)Nc1cccc(Cl)c1 +516607,O=C(CN1CCC(c2nnc(C(F)(F)F)o2)CC1)Nc1cc(Cl)ccc1,389.09866,[M+H]+,20.0,test,O=C(CN1CCC(c2nnc(C(F)(F)F)o2)CC1)Nc1cccc(Cl)c1 +516608,COc1ncccc1CN(C)C(=O)Cc1c(F)cccc1Cl,323.09571,[M+H]+,20.0,test,COc1ncccc1CN(C)C(=O)Cc1c(F)cccc1Cl +516609,COc1ncccc1CN(C)C(=O)Cc1c(F)cccc1Cl,323.09571,[M+H]+,20.0,test,COc1ncccc1CN(C)C(=O)Cc1c(F)cccc1Cl +516610,COc1ncccc1CN(C)C(=O)Cc1c(F)cccc1Cl,323.09571,[M+H]+,60.0,test,COc1ncccc1CN(C)C(=O)Cc1c(F)cccc1Cl +516611,COc1ncccc1CN(C)C(=O)Cc1c(F)cccc1Cl,323.09571,[M+H]+,30.0,test,COc1ncccc1CN(C)C(=O)Cc1c(F)cccc1Cl +516612,COc1ncccc1CN(C)C(=O)Cc1c(F)cccc1Cl,323.09571,[M+H]+,20.0,test,COc1ncccc1CN(C)C(=O)Cc1c(F)cccc1Cl +516613,COc1ncccc1CN(C)C(=O)Cc1c(F)cccc1Cl,323.09571,[M+H]+,30.0,test,COc1ncccc1CN(C)C(=O)Cc1c(F)cccc1Cl +516614,COc1ncccc1CN(C)C(=O)Cc1c(F)cccc1Cl,323.09571,[M+H]+,60.0,test,COc1ncccc1CN(C)C(=O)Cc1c(F)cccc1Cl +516615,COc1ncccc1CN(C)C(=O)Cc1c(F)cccc1Cl,323.09571,[M+H]+,20.0,test,COc1ncccc1CN(C)C(=O)Cc1c(F)cccc1Cl +516616,COc1cc2c(cc1OC)CN(c1ncc(Cl)cc1F)CC2,323.09571,[M+H]+,20.0,test,COc1cc2c(cc1OC)CN(c1ncc(Cl)cc1F)CC2 +516617,COc1cc2c(cc1OC)CN(c1ncc(Cl)cc1F)CC2,323.09571,[M+H]+,20.0,test,COc1cc2c(cc1OC)CN(c1ncc(Cl)cc1F)CC2 +516618,COc1cc2c(cc1OC)CN(c1ncc(Cl)cc1F)CC2,323.09571,[M+H]+,30.0,test,COc1cc2c(cc1OC)CN(c1ncc(Cl)cc1F)CC2 +516619,COc1cc2c(cc1OC)CN(c1ncc(Cl)cc1F)CC2,323.09571,[M+H]+,60.0,test,COc1cc2c(cc1OC)CN(c1ncc(Cl)cc1F)CC2 +516620,COc1cc2c(cc1OC)CN(c1ncc(Cl)cc1F)CC2,323.09571,[M+H]+,20.0,test,COc1cc2c(cc1OC)CN(c1ncc(Cl)cc1F)CC2 +516621,COc1cc2c(cc1OC)CN(c1ncc(Cl)cc1F)CC2,323.09571,[M+H]+,45.0,test,COc1cc2c(cc1OC)CN(c1ncc(Cl)cc1F)CC2 +516622,COc1cc2c(cc1OC)CN(c1ncc(Cl)cc1F)CC2,323.09571,[M+H]+,60.0,test,COc1cc2c(cc1OC)CN(c1ncc(Cl)cc1F)CC2 +516623,COc1cc2c(cc1OC)CN(c1ncc(Cl)cc1F)CC2,323.09571,[M+H]+,20.0,test,COc1cc2c(cc1OC)CN(c1ncc(Cl)cc1F)CC2 +516624,Cc1cccc2sc(N3CCN(c4ncc(Cl)cn4)CC3)nc12,346.08877,[M+H]+,20.0,test,Cc1cccc2sc(N3CCN(c4ncc(Cl)cn4)CC3)nc12 +516625,Cc1cccc2sc(N3CCN(c4ncc(Cl)cn4)CC3)nc12,346.08877,[M+H]+,20.0,test,Cc1cccc2sc(N3CCN(c4ncc(Cl)cn4)CC3)nc12 +516626,Cc1cccc2sc(N3CCN(c4ncc(Cl)cn4)CC3)nc12,346.08877,[M+H]+,45.0,test,Cc1cccc2sc(N3CCN(c4ncc(Cl)cn4)CC3)nc12 +516627,Cc1cccc2sc(N3CCN(c4ncc(Cl)cn4)CC3)nc12,346.08877,[M+H]+,60.0,test,Cc1cccc2sc(N3CCN(c4ncc(Cl)cn4)CC3)nc12 +516628,Cc1cccc2sc(N3CCN(c4ncc(Cl)cn4)CC3)nc12,346.08877,[M+H]+,20.0,test,Cc1cccc2sc(N3CCN(c4ncc(Cl)cn4)CC3)nc12 +516629,COC(=O)[C@H](c1ccccc1Cl)N1CCC2SC(=O)C=C2C1,338.06122,[M+H]+,20.0,test,COC(=O)[C@H](c1ccccc1Cl)N1CCC2SC(=O)C=C2C1 +516630,COC(=O)[C@H](c1ccccc1Cl)N1CCC2SC(=O)C=C2C1,338.06122,[M+H]+,20.0,test,COC(=O)[C@H](c1ccccc1Cl)N1CCC2SC(=O)C=C2C1 +516631,COC(=O)[C@H](c1ccccc1Cl)N1CCC2SC(=O)C=C2C1,338.06122,[M+H]+,60.0,test,COC(=O)[C@H](c1ccccc1Cl)N1CCC2SC(=O)C=C2C1 +516632,COC(=O)[C@H](c1ccccc1Cl)N1CCC2SC(=O)C=C2C1,338.06122,[M+H]+,30.0,test,COC(=O)[C@H](c1ccccc1Cl)N1CCC2SC(=O)C=C2C1 +516633,COC(=O)[C@H](c1ccccc1Cl)N1CCC2SC(=O)C=C2C1,338.06122,[M+H]+,20.0,test,COC(=O)[C@H](c1ccccc1Cl)N1CCC2SC(=O)C=C2C1 +516634,CCc1c(C)sc(NC(=O)c2ccc(Cl)cc2)c1C(=O)OC,338.06122,[M+H]+,20.0,test,CCc1c(C)sc(NC(=O)c2ccc(Cl)cc2)c1C(=O)OC +516635,CCc1c(C)sc(NC(=O)c2ccc(Cl)cc2)c1C(=O)OC,338.06122,[M+H]+,20.0,test,CCc1c(C)sc(NC(=O)c2ccc(Cl)cc2)c1C(=O)OC +516636,CCc1c(C)sc(NC(=O)c2ccc(Cl)cc2)c1C(=O)OC,338.06122,[M+H]+,60.0,test,CCc1c(C)sc(NC(=O)c2ccc(Cl)cc2)c1C(=O)OC +516637,CCc1c(C)sc(NC(=O)c2ccc(Cl)cc2)c1C(=O)OC,338.06122,[M+H]+,30.0,test,CCc1c(C)sc(NC(=O)c2ccc(Cl)cc2)c1C(=O)OC +516638,CCc1c(C)sc(NC(=O)c2ccc(Cl)cc2)c1C(=O)OC,338.06122,[M+H]+,20.0,test,CCc1c(C)sc(NC(=O)c2ccc(Cl)cc2)c1C(=O)OC +516639,Cc1ccc(S(=O)(=O)CCC(=O)Nc2ccc(Cl)cc2)cc1,336.04667,[M-H]-,20.0,test,Cc1ccc(S(=O)(=O)CCC(=O)Nc2ccc(Cl)cc2)cc1 +516640,Cc1ccc(S(=O)(=O)CCC(=O)Nc2ccc(Cl)cc2)cc1,336.04667,[M-H]-,20.0,test,Cc1ccc(S(=O)(=O)CCC(=O)Nc2ccc(Cl)cc2)cc1 +516641,Cc1ccc(S(=O)(=O)CCC(=O)Nc2ccc(Cl)cc2)cc1,336.04667,[M-H]-,60.0,test,Cc1ccc(S(=O)(=O)CCC(=O)Nc2ccc(Cl)cc2)cc1 +516642,Cc1ccc(S(=O)(=O)CCC(=O)Nc2ccc(Cl)cc2)cc1,336.04667,[M-H]-,30.0,test,Cc1ccc(S(=O)(=O)CCC(=O)Nc2ccc(Cl)cc2)cc1 +516643,Cc1ccc(S(=O)(=O)CCC(=O)Nc2ccc(Cl)cc2)cc1,336.04667,[M-H]-,20.0,test,Cc1ccc(S(=O)(=O)CCC(=O)Nc2ccc(Cl)cc2)cc1 +516644,Cc1ccc(S(=O)(=O)CCC(=O)Nc2ccc(Cl)cc2)cc1,336.04667,[M-H]-,30.0,test,Cc1ccc(S(=O)(=O)CCC(=O)Nc2ccc(Cl)cc2)cc1 +516645,Cc1ccc(S(=O)(=O)CCC(=O)Nc2ccc(Cl)cc2)cc1,336.04667,[M-H]-,20.0,test,Cc1ccc(S(=O)(=O)CCC(=O)Nc2ccc(Cl)cc2)cc1 +516646,Cc1ccc(S(=O)(=O)CCC(=O)Nc2ccc(Cl)cc2)cc1,336.04667,[M-H]-,60.0,test,Cc1ccc(S(=O)(=O)CCC(=O)Nc2ccc(Cl)cc2)cc1 +516647,Cc1ccc(S(=O)(=O)CCC(=O)Nc2ccc(Cl)cc2)cc1,372.02334,[M+Cl]-,20.0,test,Cc1ccc(S(=O)(=O)CCC(=O)Nc2ccc(Cl)cc2)cc1 +516648,Cc1ccc(S(=O)(=O)CCC(=O)Nc2ccc(Cl)cc2)cc1,372.02334,[M+Cl]-,20.0,test,Cc1ccc(S(=O)(=O)CCC(=O)Nc2ccc(Cl)cc2)cc1 +516649,Cc1ccc(S(=O)(=O)CCC(=O)Nc2ccc(Cl)cc2)cc1,372.02334,[M+Cl]-,60.0,test,Cc1ccc(S(=O)(=O)CCC(=O)Nc2ccc(Cl)cc2)cc1 +516650,Cc1ccc(S(=O)(=O)CCC(=O)Nc2ccc(Cl)cc2)cc1,372.02334,[M+Cl]-,15.0,test,Cc1ccc(S(=O)(=O)CCC(=O)Nc2ccc(Cl)cc2)cc1 +516651,Cc1ccc(S(=O)(=O)CCC(=O)Nc2ccc(Cl)cc2)cc1,372.02334,[M+Cl]-,20.0,test,Cc1ccc(S(=O)(=O)CCC(=O)Nc2ccc(Cl)cc2)cc1 +516652,Cc1ccc(S(=O)(=O)CCC(=O)Nc2ccc(Cl)cc2)cc1,382.05214,[M+FA]-,20.0,test,Cc1ccc(S(=O)(=O)CCC(=O)Nc2ccc(Cl)cc2)cc1 +516653,Cc1ccc(S(=O)(=O)CCC(=O)Nc2ccc(Cl)cc2)cc1,382.05214,[M+FA]-,20.0,test,Cc1ccc(S(=O)(=O)CCC(=O)Nc2ccc(Cl)cc2)cc1 +516654,Cc1ccc(S(=O)(=O)CCC(=O)Nc2ccc(Cl)cc2)cc1,382.05214,[M+FA]-,60.0,test,Cc1ccc(S(=O)(=O)CCC(=O)Nc2ccc(Cl)cc2)cc1 +516655,Cc1ccc(S(=O)(=O)CCC(=O)Nc2ccc(Cl)cc2)cc1,382.05214,[M+FA]-,15.0,test,Cc1ccc(S(=O)(=O)CCC(=O)Nc2ccc(Cl)cc2)cc1 +516656,Cc1ccc(S(=O)(=O)CCC(=O)Nc2ccc(Cl)cc2)cc1,382.05214,[M+FA]-,20.0,test,Cc1ccc(S(=O)(=O)CCC(=O)Nc2ccc(Cl)cc2)cc1 +516657,CC(=O)c1ccc(CCNC(=O)COc2ccc(Cl)cc2)s1,336.04667,[M-H]-,20.0,test,CC(=O)c1ccc(CCNC(=O)COc2ccc(Cl)cc2)s1 +516658,CC(=O)c1ccc(CCNC(=O)COc2ccc(Cl)cc2)s1,336.04667,[M-H]-,20.0,test,CC(=O)c1ccc(CCNC(=O)COc2ccc(Cl)cc2)s1 +516659,CC(=O)c1ccc(CCNC(=O)COc2ccc(Cl)cc2)s1,336.04667,[M-H]-,60.0,test,CC(=O)c1ccc(CCNC(=O)COc2ccc(Cl)cc2)s1 +516660,CC(=O)c1ccc(CCNC(=O)COc2ccc(Cl)cc2)s1,336.04667,[M-H]-,15.0,test,CC(=O)c1ccc(CCNC(=O)COc2ccc(Cl)cc2)s1 +516661,CC(=O)c1ccc(CCNC(=O)COc2ccc(Cl)cc2)s1,336.04667,[M-H]-,20.0,test,CC(=O)c1ccc(CCNC(=O)COc2ccc(Cl)cc2)s1 +516662,CC(=O)c1ccc(CCNC(=O)COc2ccc(Cl)cc2)s1,372.02334,[M+Cl]-,20.0,test,CC(=O)c1ccc(CCNC(=O)COc2ccc(Cl)cc2)s1 +516663,CC(=O)c1ccc(CCNC(=O)COc2ccc(Cl)cc2)s1,372.02334,[M+Cl]-,20.0,test,CC(=O)c1ccc(CCNC(=O)COc2ccc(Cl)cc2)s1 +516664,CC(=O)c1ccc(CCNC(=O)COc2ccc(Cl)cc2)s1,372.02334,[M+Cl]-,60.0,test,CC(=O)c1ccc(CCNC(=O)COc2ccc(Cl)cc2)s1 +516665,CC(=O)c1ccc(CCNC(=O)COc2ccc(Cl)cc2)s1,372.02334,[M+Cl]-,15.0,test,CC(=O)c1ccc(CCNC(=O)COc2ccc(Cl)cc2)s1 +516666,CC(=O)c1ccc(CCNC(=O)COc2ccc(Cl)cc2)s1,372.02334,[M+Cl]-,20.0,test,CC(=O)c1ccc(CCNC(=O)COc2ccc(Cl)cc2)s1 +516667,CC(=O)c1ccc(CCNC(=O)COc2ccc(Cl)cc2)s1,382.05214,[M+FA]-,20.0,test,CC(=O)c1ccc(CCNC(=O)COc2ccc(Cl)cc2)s1 +516668,CC(=O)c1ccc(CCNC(=O)COc2ccc(Cl)cc2)s1,382.05214,[M+FA]-,20.0,test,CC(=O)c1ccc(CCNC(=O)COc2ccc(Cl)cc2)s1 +516669,CC(=O)c1ccc(CCNC(=O)COc2ccc(Cl)cc2)s1,382.05214,[M+FA]-,60.0,test,CC(=O)c1ccc(CCNC(=O)COc2ccc(Cl)cc2)s1 +516670,CC(=O)c1ccc(CCNC(=O)COc2ccc(Cl)cc2)s1,382.05214,[M+FA]-,15.0,test,CC(=O)c1ccc(CCNC(=O)COc2ccc(Cl)cc2)s1 +516671,CC(=O)c1ccc(CCNC(=O)COc2ccc(Cl)cc2)s1,382.05214,[M+FA]-,20.0,test,CC(=O)c1ccc(CCNC(=O)COc2ccc(Cl)cc2)s1 +516672,CC(=O)c1ccc(CCNC(=O)COc2ccc(Cl)cc2)s1,382.05214,[M+FA]-,15.0,test,CC(=O)c1ccc(CCNC(=O)COc2ccc(Cl)cc2)s1 +516673,CC(=O)c1ccc(CCNC(=O)COc2ccc(Cl)cc2)s1,382.05214,[M+FA]-,20.0,test,CC(=O)c1ccc(CCNC(=O)COc2ccc(Cl)cc2)s1 +516674,CC(=O)c1ccc(CCNC(=O)COc2ccc(Cl)cc2)s1,382.05214,[M+FA]-,60.0,test,CC(=O)c1ccc(CCNC(=O)COc2ccc(Cl)cc2)s1 +516675,CCOC(=O)C1CCCN1C(=O)c1sc2ccccc2c1Cl,338.06122,[M+H]+,20.0,test,CCOC(=O)C1CCCN1C(=O)c1sc2ccccc2c1Cl +516676,CCOC(=O)C1CCCN1C(=O)c1sc2ccccc2c1Cl,338.06122,[M+H]+,20.0,test,CCOC(=O)C1CCCN1C(=O)c1sc2ccccc2c1Cl +516677,CCOC(=O)C1CCCN1C(=O)c1sc2ccccc2c1Cl,338.06122,[M+H]+,60.0,test,CCOC(=O)C1CCCN1C(=O)c1sc2ccccc2c1Cl +516678,CCOC(=O)C1CCCN1C(=O)c1sc2ccccc2c1Cl,338.06122,[M+H]+,15.0,test,CCOC(=O)C1CCCN1C(=O)c1sc2ccccc2c1Cl +516679,CCOC(=O)C1CCCN1C(=O)c1sc2ccccc2c1Cl,338.06122,[M+H]+,20.0,test,CCOC(=O)C1CCCN1C(=O)c1sc2ccccc2c1Cl +516680,CCOC(=O)C1CCCN1C(=O)c1sc2ccccc2c1Cl,338.06122,[M+H]+,60.0,test,CCOC(=O)C1CCCN1C(=O)c1sc2ccccc2c1Cl +516681,CCOC(=O)C1CCCN1C(=O)c1sc2ccccc2c1Cl,338.06122,[M+H]+,20.0,test,CCOC(=O)C1CCCN1C(=O)c1sc2ccccc2c1Cl +516682,CCOC(=O)C1CCCN1C(=O)c1sc2ccccc2c1Cl,338.06122,[M+H]+,15.0,test,CCOC(=O)C1CCCN1C(=O)c1sc2ccccc2c1Cl +516683,Cc1ccc(S(=O)(=O)CCC(=O)Nc2ccc(Cl)cc2)cc1,338.06122,[M+H]+,20.0,test,Cc1ccc(S(=O)(=O)CCC(=O)Nc2ccc(Cl)cc2)cc1 +516684,Cc1ccc(S(=O)(=O)CCC(=O)Nc2ccc(Cl)cc2)cc1,338.06122,[M+H]+,20.0,test,Cc1ccc(S(=O)(=O)CCC(=O)Nc2ccc(Cl)cc2)cc1 +516685,Cc1ccc(S(=O)(=O)CCC(=O)Nc2ccc(Cl)cc2)cc1,338.06122,[M+H]+,60.0,test,Cc1ccc(S(=O)(=O)CCC(=O)Nc2ccc(Cl)cc2)cc1 +516686,Cc1ccc(S(=O)(=O)CCC(=O)Nc2ccc(Cl)cc2)cc1,338.06122,[M+H]+,15.0,test,Cc1ccc(S(=O)(=O)CCC(=O)Nc2ccc(Cl)cc2)cc1 +516687,Cc1ccc(S(=O)(=O)CCC(=O)Nc2ccc(Cl)cc2)cc1,338.06122,[M+H]+,20.0,test,Cc1ccc(S(=O)(=O)CCC(=O)Nc2ccc(Cl)cc2)cc1 +516688,CC(=O)c1ccc(CCNC(=O)COc2ccc(Cl)cc2)s1,338.06122,[M+H]+,20.0,test,CC(=O)c1ccc(CCNC(=O)COc2ccc(Cl)cc2)s1 +516689,CC(=O)c1ccc(CCNC(=O)COc2ccc(Cl)cc2)s1,338.06122,[M+H]+,20.0,test,CC(=O)c1ccc(CCNC(=O)COc2ccc(Cl)cc2)s1 +516690,CC(=O)c1ccc(CCNC(=O)COc2ccc(Cl)cc2)s1,338.06122,[M+H]+,60.0,test,CC(=O)c1ccc(CCNC(=O)COc2ccc(Cl)cc2)s1 +516691,CC(=O)c1ccc(CCNC(=O)COc2ccc(Cl)cc2)s1,338.06122,[M+H]+,15.0,test,CC(=O)c1ccc(CCNC(=O)COc2ccc(Cl)cc2)s1 +516692,CC(=O)c1ccc(CCNC(=O)COc2ccc(Cl)cc2)s1,338.06122,[M+H]+,20.0,test,CC(=O)c1ccc(CCNC(=O)COc2ccc(Cl)cc2)s1 +516693,O=C(Nc1cc(Cl)ccc1OCC1CCCO1)c1cccs1,338.06122,[M+H]+,20.0,test,O=C(Nc1cc(Cl)ccc1OCC1CCCO1)c1cccs1 +516694,O=C(Nc1cc(Cl)ccc1OCC1CCCO1)c1cccs1,338.06122,[M+H]+,20.0,test,O=C(Nc1cc(Cl)ccc1OCC1CCCO1)c1cccs1 +516695,O=C(Nc1cc(Cl)ccc1OCC1CCCO1)c1cccs1,338.06122,[M+H]+,30.0,test,O=C(Nc1cc(Cl)ccc1OCC1CCCO1)c1cccs1 +516696,O=C(Nc1cc(Cl)ccc1OCC1CCCO1)c1cccs1,338.06122,[M+H]+,15.0,test,O=C(Nc1cc(Cl)ccc1OCC1CCCO1)c1cccs1 +516697,O=C(Nc1cc(Cl)ccc1OCC1CCCO1)c1cccs1,338.06122,[M+H]+,60.0,test,O=C(Nc1cc(Cl)ccc1OCC1CCCO1)c1cccs1 +516698,O=C(Nc1cc(Cl)ccc1OCC1CCCO1)c1cccs1,338.06122,[M+H]+,20.0,test,O=C(Nc1cc(Cl)ccc1OCC1CCCO1)c1cccs1 +516699,O=C(Nc1cc(Cl)ccc1OCC1CCCO1)c1cccs1,338.06122,[M+H]+,20.0,test,O=C(Nc1cc(Cl)ccc1OCC1CCCO1)c1cccs1 +516700,O=C(Nc1cc(Cl)ccc1OCC1CCCO1)c1cccs1,338.06122,[M+H]+,60.0,test,O=C(Nc1cc(Cl)ccc1OCC1CCCO1)c1cccs1 +516701,NC(=O)COc1c(F)cc(SCCNS(=O)(=O)c2ccccc2)cc1F,401.04468,[M-H]-,20.0,test,NC(=O)COc1c(F)cc(SCCNS(=O)(=O)c2ccccc2)cc1F +516702,NC(=O)COc1c(F)cc(SCCNS(=O)(=O)c2ccccc2)cc1F,401.04468,[M-H]-,20.0,test,NC(=O)COc1c(F)cc(SCCNS(=O)(=O)c2ccccc2)cc1F +516703,NC(=O)COc1c(F)cc(SCCNS(=O)(=O)c2ccccc2)cc1F,401.04468,[M-H]-,60.0,test,NC(=O)COc1c(F)cc(SCCNS(=O)(=O)c2ccccc2)cc1F +516704,NC(=O)COc1c(F)cc(SCCNS(=O)(=O)c2ccccc2)cc1F,401.04468,[M-H]-,15.0,test,NC(=O)COc1c(F)cc(SCCNS(=O)(=O)c2ccccc2)cc1F +516705,NC(=O)COc1c(F)cc(SCCNS(=O)(=O)c2ccccc2)cc1F,401.04468,[M-H]-,20.0,test,NC(=O)COc1c(F)cc(SCCNS(=O)(=O)c2ccccc2)cc1F +516706,NC(=O)COc1c(F)cc(SCCNS(=O)(=O)c2ccccc2)cc1F,437.02136,[M+Cl]-,20.0,test,NC(=O)COc1c(F)cc(SCCNS(=O)(=O)c2ccccc2)cc1F +516707,NC(=O)COc1c(F)cc(SCCNS(=O)(=O)c2ccccc2)cc1F,437.02136,[M+Cl]-,20.0,test,NC(=O)COc1c(F)cc(SCCNS(=O)(=O)c2ccccc2)cc1F +516708,NC(=O)COc1c(F)cc(SCCNS(=O)(=O)c2ccccc2)cc1F,437.02136,[M+Cl]-,60.0,test,NC(=O)COc1c(F)cc(SCCNS(=O)(=O)c2ccccc2)cc1F +516709,NC(=O)COc1c(F)cc(SCCNS(=O)(=O)c2ccccc2)cc1F,437.02136,[M+Cl]-,15.0,test,NC(=O)COc1c(F)cc(SCCNS(=O)(=O)c2ccccc2)cc1F +516710,NC(=O)COc1c(F)cc(SCCNS(=O)(=O)c2ccccc2)cc1F,437.02136,[M+Cl]-,20.0,test,NC(=O)COc1c(F)cc(SCCNS(=O)(=O)c2ccccc2)cc1F +516711,NC(=O)COc1c(F)cc(SCCNS(=O)(=O)c2ccccc2)cc1F,403.05923,[M+H]+,30.0,test,NC(=O)COc1c(F)cc(SCCNS(=O)(=O)c2ccccc2)cc1F +516712,NC(=O)COc1c(F)cc(SCCNS(=O)(=O)c2ccccc2)cc1F,403.05923,[M+H]+,30.0,test,NC(=O)COc1c(F)cc(SCCNS(=O)(=O)c2ccccc2)cc1F +516713,NC(=O)COc1c(F)cc(SCCNS(=O)(=O)c2ccccc2)cc1F,403.05923,[M+H]+,20.0,test,NC(=O)COc1c(F)cc(SCCNS(=O)(=O)c2ccccc2)cc1F +516714,NC(=O)COc1c(F)cc(SCCNS(=O)(=O)c2ccccc2)cc1F,403.05923,[M+H]+,60.0,test,NC(=O)COc1c(F)cc(SCCNS(=O)(=O)c2ccccc2)cc1F +516715,NC(=O)COc1c(F)cc(SCCNS(=O)(=O)c2ccccc2)cc1F,403.05923,[M+H]+,30.0,test,NC(=O)COc1c(F)cc(SCCNS(=O)(=O)c2ccccc2)cc1F +516716,O=C(NC1(C(F)F)CC1)c1nn(-c2ccccc2)c(C2CC2)n1,319.13649,[M+H]+,20.0,test,O=C(NC1(C(F)F)CC1)c1nc(C2CC2)n(-c2ccccc2)n1 +516717,O=C(NC1(C(F)F)CC1)c1nn(-c2ccccc2)c(C2CC2)n1,319.13649,[M+H]+,20.0,test,O=C(NC1(C(F)F)CC1)c1nc(C2CC2)n(-c2ccccc2)n1 +516718,O=C(NC1(C(F)F)CC1)c1nn(-c2ccccc2)c(C2CC2)n1,319.13649,[M+H]+,60.0,test,O=C(NC1(C(F)F)CC1)c1nc(C2CC2)n(-c2ccccc2)n1 +516719,O=C(NC1(C(F)F)CC1)c1nn(-c2ccccc2)c(C2CC2)n1,319.13649,[M+H]+,30.0,test,O=C(NC1(C(F)F)CC1)c1nc(C2CC2)n(-c2ccccc2)n1 +516720,O=C(NC1(C(F)F)CC1)c1nn(-c2ccccc2)c(C2CC2)n1,319.13649,[M+H]+,20.0,test,O=C(NC1(C(F)F)CC1)c1nc(C2CC2)n(-c2ccccc2)n1 +516721,O=C(NC1(C(F)F)CC1)c1nn(-c2ccccc2)c(C2CC2)n1,319.13649,[M+H]+,60.0,test,O=C(NC1(C(F)F)CC1)c1nc(C2CC2)n(-c2ccccc2)n1 +516722,O=C(NC1(C(F)F)CC1)c1nn(-c2ccccc2)c(C2CC2)n1,319.13649,[M+H]+,30.0,test,O=C(NC1(C(F)F)CC1)c1nc(C2CC2)n(-c2ccccc2)n1 +516723,O=C(NC1(C(F)F)CC1)c1nn(-c2ccccc2)c(C2CC2)n1,319.13649,[M+H]+,20.0,test,O=C(NC1(C(F)F)CC1)c1nc(C2CC2)n(-c2ccccc2)n1 +516724,O=C(NC1(C(F)F)CC1)c1nn(-c2ccccc2)c(C2CC2)n1,341.11844,[M+Na]+,30.0,test,O=C(NC1(C(F)F)CC1)c1nc(C2CC2)n(-c2ccccc2)n1 +516725,O=C(NC1(C(F)F)CC1)c1nn(-c2ccccc2)c(C2CC2)n1,341.11844,[M+Na]+,30.0,test,O=C(NC1(C(F)F)CC1)c1nc(C2CC2)n(-c2ccccc2)n1 +516726,O=C(NC1(C(F)F)CC1)c1nn(-c2ccccc2)c(C2CC2)n1,341.11844,[M+Na]+,60.0,test,O=C(NC1(C(F)F)CC1)c1nc(C2CC2)n(-c2ccccc2)n1 +516727,O=C(NC1(C(F)F)CC1)c1nn(-c2ccccc2)c(C2CC2)n1,341.11844,[M+Na]+,20.0,test,O=C(NC1(C(F)F)CC1)c1nc(C2CC2)n(-c2ccccc2)n1 +516728,O=C(NC1(C(F)F)CC1)c1nn(-c2ccccc2)c(C2CC2)n1,341.11844,[M+Na]+,30.0,test,O=C(NC1(C(F)F)CC1)c1nc(C2CC2)n(-c2ccccc2)n1 +516729,Cc1cc(-c2nc(-c3cc(F)c(F)cc3)no2)nn1C(C)(C)C,319.13649,[M+H]+,20.0,test,Cc1cc(-c2nc(-c3ccc(F)c(F)c3)no2)nn1C(C)(C)C +516730,Cc1cc(-c2nc(-c3cc(F)c(F)cc3)no2)nn1C(C)(C)C,319.13649,[M+H]+,20.0,test,Cc1cc(-c2nc(-c3ccc(F)c(F)c3)no2)nn1C(C)(C)C +516731,Cc1cc(-c2nc(-c3cc(F)c(F)cc3)no2)nn1C(C)(C)C,319.13649,[M+H]+,60.0,test,Cc1cc(-c2nc(-c3ccc(F)c(F)c3)no2)nn1C(C)(C)C +516732,Cc1cc(-c2nc(-c3cc(F)c(F)cc3)no2)nn1C(C)(C)C,319.13649,[M+H]+,15.0,test,Cc1cc(-c2nc(-c3ccc(F)c(F)c3)no2)nn1C(C)(C)C +516733,Cc1cc(-c2nc(-c3cc(F)c(F)cc3)no2)nn1C(C)(C)C,319.13649,[M+H]+,20.0,test,Cc1cc(-c2nc(-c3ccc(F)c(F)c3)no2)nn1C(C)(C)C +516734,O=C(CC(F)(F)F)Nc1cccc(-c2cn3CCCCc3n2)c1,322.11727,[M-H]-,20.0,test,O=C(CC(F)(F)F)Nc1cccc(-c2cn3c(n2)CCCC3)c1 +516735,O=C(CC(F)(F)F)Nc1cccc(-c2cn3CCCCc3n2)c1,322.11727,[M-H]-,20.0,test,O=C(CC(F)(F)F)Nc1cccc(-c2cn3c(n2)CCCC3)c1 +516736,O=C(CC(F)(F)F)Nc1cccc(-c2cn3CCCCc3n2)c1,322.11727,[M-H]-,60.0,test,O=C(CC(F)(F)F)Nc1cccc(-c2cn3c(n2)CCCC3)c1 +516737,O=C(CC(F)(F)F)Nc1cccc(-c2cn3CCCCc3n2)c1,322.11727,[M-H]-,30.0,test,O=C(CC(F)(F)F)Nc1cccc(-c2cn3c(n2)CCCC3)c1 +516738,O=C(CC(F)(F)F)Nc1cccc(-c2cn3CCCCc3n2)c1,322.11727,[M-H]-,20.0,test,O=C(CC(F)(F)F)Nc1cccc(-c2cn3c(n2)CCCC3)c1 +516739,O=C(CC(F)(F)F)Nc1cccc(-c2cn3CCCCc3n2)c1,368.12275,[M+FA]-,20.0,test,O=C(CC(F)(F)F)Nc1cccc(-c2cn3c(n2)CCCC3)c1 +516740,O=C(CC(F)(F)F)Nc1cccc(-c2cn3CCCCc3n2)c1,368.12275,[M+FA]-,20.0,test,O=C(CC(F)(F)F)Nc1cccc(-c2cn3c(n2)CCCC3)c1 +516741,O=C(CC(F)(F)F)Nc1cccc(-c2cn3CCCCc3n2)c1,324.13182,[M+H]+,20.0,test,O=C(CC(F)(F)F)Nc1cccc(-c2cn3c(n2)CCCC3)c1 +516742,O=C(CC(F)(F)F)Nc1cccc(-c2cn3CCCCc3n2)c1,324.13182,[M+H]+,20.0,test,O=C(CC(F)(F)F)Nc1cccc(-c2cn3c(n2)CCCC3)c1 +516743,O=C(CC(F)(F)F)Nc1cccc(-c2cn3CCCCc3n2)c1,324.13182,[M+H]+,60.0,test,O=C(CC(F)(F)F)Nc1cccc(-c2cn3c(n2)CCCC3)c1 +516744,O=C(CC(F)(F)F)Nc1cccc(-c2cn3CCCCc3n2)c1,324.13182,[M+H]+,20.0,test,O=C(CC(F)(F)F)Nc1cccc(-c2cn3c(n2)CCCC3)c1 +516745,O=C(CC(F)(F)F)Nc1cccc(-c2cn3CCCCc3n2)c1,324.13182,[M+H]+,75.0,test,O=C(CC(F)(F)F)Nc1cccc(-c2cn3c(n2)CCCC3)c1 +516746,O=C(CC(F)(F)F)Nc1cccc(-c2cn3CCCCc3n2)c1,324.13182,[M+H]+,60.0,test,O=C(CC(F)(F)F)Nc1cccc(-c2cn3c(n2)CCCC3)c1 +516747,O=C(CC(F)(F)F)Nc1cccc(-c2cn3CCCCc3n2)c1,324.13182,[M+H]+,20.0,test,O=C(CC(F)(F)F)Nc1cccc(-c2cn3c(n2)CCCC3)c1 +516748,Cc1nccc(N2CCC(Oc3ncc(C(F)(F)F)cc3)C2)c1,324.13182,[M+H]+,20.0,test,Cc1cc(N2CCC(Oc3ccc(C(F)(F)F)cn3)C2)ccn1 +516749,Cc1nccc(N2CCC(Oc3ncc(C(F)(F)F)cc3)C2)c1,324.13182,[M+H]+,20.0,test,Cc1cc(N2CCC(Oc3ccc(C(F)(F)F)cn3)C2)ccn1 +516750,Cc1nccc(N2CCC(Oc3ncc(C(F)(F)F)cc3)C2)c1,324.13182,[M+H]+,60.0,test,Cc1cc(N2CCC(Oc3ccc(C(F)(F)F)cn3)C2)ccn1 +516751,Cc1nccc(N2CCC(Oc3ncc(C(F)(F)F)cc3)C2)c1,324.13182,[M+H]+,20.0,test,Cc1cc(N2CCC(Oc3ccc(C(F)(F)F)cn3)C2)ccn1 +516752,Cc1nccc(N2CCC(Oc3ncc(C(F)(F)F)cc3)C2)c1,324.13182,[M+H]+,45.0,test,Cc1cc(N2CCC(Oc3ccc(C(F)(F)F)cn3)C2)ccn1 +516753,Cc1nccc(N2CCC(Oc3ncc(C(F)(F)F)cc3)C2)c1,324.13182,[M+H]+,60.0,test,Cc1cc(N2CCC(Oc3ccc(C(F)(F)F)cn3)C2)ccn1 +516754,Cc1nccc(N2CCC(Oc3ncc(C(F)(F)F)cc3)C2)c1,324.13182,[M+H]+,20.0,test,Cc1cc(N2CCC(Oc3ccc(C(F)(F)F)cn3)C2)ccn1 +516755,Cc1nccc(N2CCC(Oc3ncc(C(F)(F)F)cc3)C2)c1,324.13182,[M+H]+,45.0,test,Cc1cc(N2CCC(Oc3ccc(C(F)(F)F)cn3)C2)ccn1 +516756,O=C(NCc1cc(C(F)(F)F)ccc1)c1nn2CCCCc2c1,324.13182,[M+H]+,20.0,test,O=C(NCc1cccc(C(F)(F)F)c1)c1cc2n(n1)CCCC2 +516757,O=C(NCc1cc(C(F)(F)F)ccc1)c1nn2CCCCc2c1,324.13182,[M+H]+,20.0,test,O=C(NCc1cccc(C(F)(F)F)c1)c1cc2n(n1)CCCC2 +516758,O=C(NCc1cc(C(F)(F)F)ccc1)c1nn2CCCCc2c1,324.13182,[M+H]+,60.0,test,O=C(NCc1cccc(C(F)(F)F)c1)c1cc2n(n1)CCCC2 +516759,O=C(NCc1cc(C(F)(F)F)ccc1)c1nn2CCCCc2c1,324.13182,[M+H]+,30.0,test,O=C(NCc1cccc(C(F)(F)F)c1)c1cc2n(n1)CCCC2 +516760,O=C(NCc1cc(C(F)(F)F)ccc1)c1nn2CCCCc2c1,324.13182,[M+H]+,20.0,test,O=C(NCc1cccc(C(F)(F)F)c1)c1cc2n(n1)CCCC2 +516761,O=C(NCc1cc(C(F)(F)F)ccc1)c1nn2CCCCc2c1,324.13182,[M+H]+,60.0,test,O=C(NCc1cccc(C(F)(F)F)c1)c1cc2n(n1)CCCC2 +516762,O=C(NCc1cc(C(F)(F)F)ccc1)c1nn2CCCCc2c1,324.13182,[M+H]+,30.0,test,O=C(NCc1cccc(C(F)(F)F)c1)c1cc2n(n1)CCCC2 +516763,O=C(NCc1cc(C(F)(F)F)ccc1)c1nn2CCCCc2c1,324.13182,[M+H]+,20.0,test,O=C(NCc1cccc(C(F)(F)F)c1)c1cc2n(n1)CCCC2 +516764,NC(=O)C1CCN(c2ccnc3cc(C(F)(F)F)ccc23)CC1,368.12275,[M+FA]-,20.0,test,NC(=O)C1CCN(c2ccnc3cc(C(F)(F)F)ccc23)CC1 +516765,NC(=O)C1CCN(c2ccnc3cc(C(F)(F)F)ccc23)CC1,368.12275,[M+FA]-,20.0,test,NC(=O)C1CCN(c2ccnc3cc(C(F)(F)F)ccc23)CC1 +516766,NC(=O)C1CCN(c2ccnc3cc(C(F)(F)F)ccc23)CC1,368.12275,[M+FA]-,60.0,test,NC(=O)C1CCN(c2ccnc3cc(C(F)(F)F)ccc23)CC1 +516767,NC(=O)C1CCN(c2ccnc3cc(C(F)(F)F)ccc23)CC1,368.12275,[M+FA]-,15.0,test,NC(=O)C1CCN(c2ccnc3cc(C(F)(F)F)ccc23)CC1 +516768,NC(=O)C1CCN(c2ccnc3cc(C(F)(F)F)ccc23)CC1,368.12275,[M+FA]-,20.0,test,NC(=O)C1CCN(c2ccnc3cc(C(F)(F)F)ccc23)CC1 +516769,NC(=O)C1CCN(c2ccnc3cc(C(F)(F)F)ccc23)CC1,324.13182,[M+H]+,20.0,test,NC(=O)C1CCN(c2ccnc3cc(C(F)(F)F)ccc23)CC1 +516770,NC(=O)C1CCN(c2ccnc3cc(C(F)(F)F)ccc23)CC1,324.13182,[M+H]+,20.0,test,NC(=O)C1CCN(c2ccnc3cc(C(F)(F)F)ccc23)CC1 +516771,NC(=O)C1CCN(c2ccnc3cc(C(F)(F)F)ccc23)CC1,324.13182,[M+H]+,75.0,test,NC(=O)C1CCN(c2ccnc3cc(C(F)(F)F)ccc23)CC1 +516772,NC(=O)C1CCN(c2ccnc3cc(C(F)(F)F)ccc23)CC1,324.13182,[M+H]+,60.0,test,NC(=O)C1CCN(c2ccnc3cc(C(F)(F)F)ccc23)CC1 +516773,NC(=O)C1CCN(c2ccnc3cc(C(F)(F)F)ccc23)CC1,324.13182,[M+H]+,20.0,test,NC(=O)C1CCN(c2ccnc3cc(C(F)(F)F)ccc23)CC1 +516774,NC(=O)C1CCN(c2ccnc3cc(C(F)(F)F)ccc23)CC1,324.13182,[M+H]+,60.0,test,NC(=O)C1CCN(c2ccnc3cc(C(F)(F)F)ccc23)CC1 +516775,NC(=O)C1CCN(c2ccnc3cc(C(F)(F)F)ccc23)CC1,324.13182,[M+H]+,20.0,test,NC(=O)C1CCN(c2ccnc3cc(C(F)(F)F)ccc23)CC1 +516776,O=C(NCc1ccccc1C(F)(F)F)c1cn2c(n1)CCCC2,324.13182,[M+H]+,20.0,test,O=C(NCc1ccccc1C(F)(F)F)c1cn2c(n1)CCCC2 +516777,O=C(NCc1ccccc1C(F)(F)F)c1cn2c(n1)CCCC2,324.13182,[M+H]+,20.0,test,O=C(NCc1ccccc1C(F)(F)F)c1cn2c(n1)CCCC2 +516778,O=C(NCc1ccccc1C(F)(F)F)c1cn2c(n1)CCCC2,324.13182,[M+H]+,30.0,test,O=C(NCc1ccccc1C(F)(F)F)c1cn2c(n1)CCCC2 +516779,O=C(NCc1ccccc1C(F)(F)F)c1cn2c(n1)CCCC2,324.13182,[M+H]+,60.0,test,O=C(NCc1ccccc1C(F)(F)F)c1cn2c(n1)CCCC2 +516780,O=C(NCc1ccccc1C(F)(F)F)c1cn2c(n1)CCCC2,324.13182,[M+H]+,20.0,test,O=C(NCc1ccccc1C(F)(F)F)c1cn2c(n1)CCCC2 +516781,O=C(NCc1ccccc1C(F)(F)F)c1cn2c(n1)CCCC2,324.13182,[M+H]+,45.0,test,O=C(NCc1ccccc1C(F)(F)F)c1cn2c(n1)CCCC2 +516782,O=C(NCc1ccccc1C(F)(F)F)c1cn2c(n1)CCCC2,324.13182,[M+H]+,60.0,test,O=C(NCc1ccccc1C(F)(F)F)c1cn2c(n1)CCCC2 +516783,O=C(NCc1ccccc1C(F)(F)F)c1cn2c(n1)CCCC2,324.13182,[M+H]+,20.0,test,O=C(NCc1ccccc1C(F)(F)F)c1cn2c(n1)CCCC2 +516784,Cc1cccc(CN2CC(Oc3ccnc(C(F)(F)F)c3)C2)n1,324.13182,[M+H]+,20.0,test,Cc1cccc(CN2CC(Oc3ccnc(C(F)(F)F)c3)C2)n1 +516785,Cc1cccc(CN2CC(Oc3ccnc(C(F)(F)F)c3)C2)n1,324.13182,[M+H]+,20.0,test,Cc1cccc(CN2CC(Oc3ccnc(C(F)(F)F)c3)C2)n1 +516786,Cc1cccc(CN2CC(Oc3ccnc(C(F)(F)F)c3)C2)n1,324.13182,[M+H]+,60.0,test,Cc1cccc(CN2CC(Oc3ccnc(C(F)(F)F)c3)C2)n1 +516787,Cc1cccc(CN2CC(Oc3ccnc(C(F)(F)F)c3)C2)n1,324.13182,[M+H]+,30.0,test,Cc1cccc(CN2CC(Oc3ccnc(C(F)(F)F)c3)C2)n1 +516788,Cc1cccc(CN2CC(Oc3ccnc(C(F)(F)F)c3)C2)n1,324.13182,[M+H]+,20.0,test,Cc1cccc(CN2CC(Oc3ccnc(C(F)(F)F)c3)C2)n1 +516789,Cc1cccc(CN2CC(Oc3ccnc(C(F)(F)F)c3)C2)n1,324.13182,[M+H]+,30.0,test,Cc1cccc(CN2CC(Oc3ccnc(C(F)(F)F)c3)C2)n1 +516790,Cc1cccc(CN2CC(Oc3ccnc(C(F)(F)F)c3)C2)n1,324.13182,[M+H]+,20.0,test,Cc1cccc(CN2CC(Oc3ccnc(C(F)(F)F)c3)C2)n1 +516791,Cc1cccc(CN2CC(Oc3ccnc(C(F)(F)F)c3)C2)n1,324.13182,[M+H]+,60.0,test,Cc1cccc(CN2CC(Oc3ccnc(C(F)(F)F)c3)C2)n1 +516792,O=C(NCc1cccc(C(F)(F)F)c1)c1cc2n(n1)CCCC2,324.13182,[M+H]+,20.0,test,O=C(NCc1cccc(C(F)(F)F)c1)c1cc2n(n1)CCCC2 +516793,O=C(NCc1cccc(C(F)(F)F)c1)c1cc2n(n1)CCCC2,324.13182,[M+H]+,20.0,test,O=C(NCc1cccc(C(F)(F)F)c1)c1cc2n(n1)CCCC2 +516794,O=C(NCc1cccc(C(F)(F)F)c1)c1cc2n(n1)CCCC2,324.13182,[M+H]+,60.0,test,O=C(NCc1cccc(C(F)(F)F)c1)c1cc2n(n1)CCCC2 +516795,O=C(NCc1cccc(C(F)(F)F)c1)c1cc2n(n1)CCCC2,324.13182,[M+H]+,30.0,test,O=C(NCc1cccc(C(F)(F)F)c1)c1cc2n(n1)CCCC2 +516796,O=C(NCc1cccc(C(F)(F)F)c1)c1cc2n(n1)CCCC2,324.13182,[M+H]+,20.0,test,O=C(NCc1cccc(C(F)(F)F)c1)c1cc2n(n1)CCCC2 +516797,O=C(NCc1cccc(C(F)(F)F)c1)c1cc2n(n1)CCCC2,324.13182,[M+H]+,60.0,test,O=C(NCc1cccc(C(F)(F)F)c1)c1cc2n(n1)CCCC2 +516798,O=C(NCc1cccc(C(F)(F)F)c1)c1cc2n(n1)CCCC2,324.13182,[M+H]+,30.0,test,O=C(NCc1cccc(C(F)(F)F)c1)c1cc2n(n1)CCCC2 +516799,O=C(NCc1cccc(C(F)(F)F)c1)c1cc2n(n1)CCCC2,324.13182,[M+H]+,20.0,test,O=C(NCc1cccc(C(F)(F)F)c1)c1cc2n(n1)CCCC2 +516800,Cc1cnn(CC2CN(C(=O)c3ccccc3C(F)(F)F)C2)c1,324.13182,[M+H]+,20.0,test,Cc1cnn(CC2CN(C(=O)c3ccccc3C(F)(F)F)C2)c1 +516801,Cc1cnn(CC2CN(C(=O)c3ccccc3C(F)(F)F)C2)c1,324.13182,[M+H]+,20.0,test,Cc1cnn(CC2CN(C(=O)c3ccccc3C(F)(F)F)C2)c1 +516802,Cc1cnn(CC2CN(C(=O)c3ccccc3C(F)(F)F)C2)c1,324.13182,[M+H]+,45.0,test,Cc1cnn(CC2CN(C(=O)c3ccccc3C(F)(F)F)C2)c1 +516803,Cc1cnn(CC2CN(C(=O)c3ccccc3C(F)(F)F)C2)c1,324.13182,[M+H]+,60.0,test,Cc1cnn(CC2CN(C(=O)c3ccccc3C(F)(F)F)C2)c1 +516804,Cc1cnn(CC2CN(C(=O)c3ccccc3C(F)(F)F)C2)c1,324.13182,[M+H]+,20.0,test,Cc1cnn(CC2CN(C(=O)c3ccccc3C(F)(F)F)C2)c1 +516805,Cc1cnn(CC2CN(C(=O)c3ccccc3C(F)(F)F)C2)c1,324.13182,[M+H]+,45.0,test,Cc1cnn(CC2CN(C(=O)c3ccccc3C(F)(F)F)C2)c1 +516806,Cc1cnn(CC2CN(C(=O)c3ccccc3C(F)(F)F)C2)c1,324.13182,[M+H]+,60.0,test,Cc1cnn(CC2CN(C(=O)c3ccccc3C(F)(F)F)C2)c1 +516807,Cc1cnn(CC2CN(C(=O)c3ccccc3C(F)(F)F)C2)c1,324.13182,[M+H]+,20.0,test,Cc1cnn(CC2CN(C(=O)c3ccccc3C(F)(F)F)C2)c1 +516808,COc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)N1CCOCC1,334.11976,[M+H]+,20.0,test,COc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)N1CCOCC1 +516809,COc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)N1CCOCC1,334.11976,[M+H]+,20.0,test,COc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)N1CCOCC1 +516810,COc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)N1CCOCC1,334.11976,[M+H]+,45.0,test,COc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)N1CCOCC1 +516811,COc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)N1CCOCC1,334.11976,[M+H]+,60.0,test,COc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)N1CCOCC1 +516812,COc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)N1CCOCC1,334.11976,[M+H]+,20.0,test,COc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)N1CCOCC1 +516813,Cc1ncc(C(=O)N[C@H]2c3ccccc3C[C@H]2O)cc1,267.1139,[M-H]-,20.0,test,Cc1ccc(C(=O)N[C@H]2c3ccccc3C[C@H]2O)cn1 +516814,Cc1ncc(C(=O)N[C@H]2c3ccccc3C[C@H]2O)cc1,267.1139,[M-H]-,20.0,test,Cc1ccc(C(=O)N[C@H]2c3ccccc3C[C@H]2O)cn1 +516815,Cc1ncc(C(=O)N[C@H]2c3ccccc3C[C@H]2O)cc1,267.1139,[M-H]-,60.0,test,Cc1ccc(C(=O)N[C@H]2c3ccccc3C[C@H]2O)cn1 +516816,Cc1ncc(C(=O)N[C@H]2c3ccccc3C[C@H]2O)cc1,267.1139,[M-H]-,30.0,test,Cc1ccc(C(=O)N[C@H]2c3ccccc3C[C@H]2O)cn1 +516817,Cc1ncc(C(=O)N[C@H]2c3ccccc3C[C@H]2O)cc1,267.1139,[M-H]-,20.0,test,Cc1ccc(C(=O)N[C@H]2c3ccccc3C[C@H]2O)cn1 +516818,O=C(N[C@@H]1C=C[C@H](CO)C1)c1c2ccncc2ccc1,267.1139,[M-H]-,20.0,test,O=C(N[C@@H]1C=C[C@H](CO)C1)c1cccc2cnccc12 +516819,O=C(N[C@@H]1C=C[C@H](CO)C1)c1c2ccncc2ccc1,267.1139,[M-H]-,20.0,test,O=C(N[C@@H]1C=C[C@H](CO)C1)c1cccc2cnccc12 +516820,O=C(N[C@@H]1C=C[C@H](CO)C1)c1c2ccncc2ccc1,267.1139,[M-H]-,60.0,test,O=C(N[C@@H]1C=C[C@H](CO)C1)c1cccc2cnccc12 +516821,O=C(N[C@@H]1C=C[C@H](CO)C1)c1c2ccncc2ccc1,267.1139,[M-H]-,30.0,test,O=C(N[C@@H]1C=C[C@H](CO)C1)c1cccc2cnccc12 +516822,O=C(N[C@@H]1C=C[C@H](CO)C1)c1c2ccncc2ccc1,267.1139,[M-H]-,20.0,test,O=C(N[C@@H]1C=C[C@H](CO)C1)c1cccc2cnccc12 +516823,O=C(N[C@@H]1C=C[C@H](CO)C1)c1c2ccncc2ccc1,313.11938,[M+FA]-,20.0,test,O=C(N[C@@H]1C=C[C@H](CO)C1)c1cccc2cnccc12 +516824,O=C(N[C@@H]1C=C[C@H](CO)C1)c1c2ccncc2ccc1,313.11938,[M+FA]-,20.0,test,O=C(N[C@@H]1C=C[C@H](CO)C1)c1cccc2cnccc12 +516825,O=C(N[C@@H]1C=C[C@H](CO)C1)c1c2ccncc2ccc1,313.11938,[M+FA]-,60.0,test,O=C(N[C@@H]1C=C[C@H](CO)C1)c1cccc2cnccc12 +516826,O=C(N[C@@H]1C=C[C@H](CO)C1)c1c2ccncc2ccc1,313.11938,[M+FA]-,15.0,test,O=C(N[C@@H]1C=C[C@H](CO)C1)c1cccc2cnccc12 +516827,O=C(N[C@@H]1C=C[C@H](CO)C1)c1c2ccncc2ccc1,313.11938,[M+FA]-,20.0,test,O=C(N[C@@H]1C=C[C@H](CO)C1)c1cccc2cnccc12 +516828,Cc1ncc(C(=O)N[C@H]2c3ccccc3C[C@H]2O)cc1,269.12845,[M+H]+,20.0,test,Cc1ccc(C(=O)N[C@H]2c3ccccc3C[C@H]2O)cn1 +516829,Cc1ncc(C(=O)N[C@H]2c3ccccc3C[C@H]2O)cc1,269.12845,[M+H]+,20.0,test,Cc1ccc(C(=O)N[C@H]2c3ccccc3C[C@H]2O)cn1 +516830,Cc1ncc(C(=O)N[C@H]2c3ccccc3C[C@H]2O)cc1,269.12845,[M+H]+,60.0,test,Cc1ccc(C(=O)N[C@H]2c3ccccc3C[C@H]2O)cn1 +516831,Cc1ncc(C(=O)N[C@H]2c3ccccc3C[C@H]2O)cc1,269.12845,[M+H]+,20.0,test,Cc1ccc(C(=O)N[C@H]2c3ccccc3C[C@H]2O)cn1 +516832,Cc1ncc(C(=O)N[C@H]2c3ccccc3C[C@H]2O)cc1,269.12845,[M+H]+,45.0,test,Cc1ccc(C(=O)N[C@H]2c3ccccc3C[C@H]2O)cn1 +516833,Cc1ncc(C(=O)N[C@H]2c3ccccc3C[C@H]2O)cc1,269.12845,[M+H]+,60.0,test,Cc1ccc(C(=O)N[C@H]2c3ccccc3C[C@H]2O)cn1 +516834,Cc1ncc(C(=O)N[C@H]2c3ccccc3C[C@H]2O)cc1,269.12845,[M+H]+,20.0,test,Cc1ccc(C(=O)N[C@H]2c3ccccc3C[C@H]2O)cn1 +516835,Cc1ncc(C(=O)N[C@H]2c3ccccc3C[C@H]2O)cc1,269.12845,[M+H]+,45.0,test,Cc1ccc(C(=O)N[C@H]2c3ccccc3C[C@H]2O)cn1 +516836,O=C(O)c1nc(N2CCC(c3ccccc3)C2)ccc1,269.12845,[M+H]+,20.0,test,O=C(O)c1cccc(N2CCC(c3ccccc3)C2)n1 +516837,O=C(O)c1nc(N2CCC(c3ccccc3)C2)ccc1,269.12845,[M+H]+,20.0,test,O=C(O)c1cccc(N2CCC(c3ccccc3)C2)n1 +516838,O=C(O)c1nc(N2CCC(c3ccccc3)C2)ccc1,269.12845,[M+H]+,60.0,test,O=C(O)c1cccc(N2CCC(c3ccccc3)C2)n1 +516839,O=C(O)c1nc(N2CCC(c3ccccc3)C2)ccc1,269.12845,[M+H]+,30.0,test,O=C(O)c1cccc(N2CCC(c3ccccc3)C2)n1 +516840,O=C(O)c1nc(N2CCC(c3ccccc3)C2)ccc1,269.12845,[M+H]+,20.0,test,O=C(O)c1cccc(N2CCC(c3ccccc3)C2)n1 +516841,O=C(O)c1nc(N2CCC(c3ccccc3)C2)ccc1,269.12845,[M+H]+,60.0,test,O=C(O)c1cccc(N2CCC(c3ccccc3)C2)n1 +516842,O=C(O)c1nc(N2CCC(c3ccccc3)C2)ccc1,269.12845,[M+H]+,30.0,test,O=C(O)c1cccc(N2CCC(c3ccccc3)C2)n1 +516843,O=C(O)c1nc(N2CCC(c3ccccc3)C2)ccc1,269.12845,[M+H]+,20.0,test,O=C(O)c1cccc(N2CCC(c3ccccc3)C2)n1 +516844,CN(C(=O)c1ccccc1OC1CC1)c1ccccn1,269.12845,[M+H]+,20.0,test,CN(C(=O)c1ccccc1OC1CC1)c1ccccn1 +516845,CN(C(=O)c1ccccc1OC1CC1)c1ccccn1,269.12845,[M+H]+,20.0,test,CN(C(=O)c1ccccc1OC1CC1)c1ccccn1 +516846,CN(C(=O)c1ccccc1OC1CC1)c1ccccn1,269.12845,[M+H]+,60.0,test,CN(C(=O)c1ccccc1OC1CC1)c1ccccn1 +516847,CN(C(=O)c1ccccc1OC1CC1)c1ccccn1,269.12845,[M+H]+,30.0,test,CN(C(=O)c1ccccc1OC1CC1)c1ccccn1 +516848,CN(C(=O)c1ccccc1OC1CC1)c1ccccn1,269.12845,[M+H]+,20.0,test,CN(C(=O)c1ccccc1OC1CC1)c1ccccn1 +516849,CN(C(=O)c1ccccc1OC1CC1)c1ccccn1,269.12845,[M+H]+,60.0,test,CN(C(=O)c1ccccc1OC1CC1)c1ccccn1 +516850,CN(C(=O)c1ccccc1OC1CC1)c1ccccn1,269.12845,[M+H]+,30.0,test,CN(C(=O)c1ccccc1OC1CC1)c1ccccn1 +516851,CN(C(=O)c1ccccc1OC1CC1)c1ccccn1,269.12845,[M+H]+,20.0,test,CN(C(=O)c1ccccc1OC1CC1)c1ccccn1 +516852,CC(C)Oc1ccccc1-c1cc2c(nc1)NC(=O)C2,269.12845,[M+H]+,20.0,test,CC(C)Oc1ccccc1-c1cnc2c(c1)CC(=O)N2 +516853,CC(C)Oc1ccccc1-c1cc2c(nc1)NC(=O)C2,269.12845,[M+H]+,20.0,test,CC(C)Oc1ccccc1-c1cnc2c(c1)CC(=O)N2 +516854,CC(C)Oc1ccccc1-c1cc2c(nc1)NC(=O)C2,269.12845,[M+H]+,60.0,test,CC(C)Oc1ccccc1-c1cnc2c(c1)CC(=O)N2 +516855,CC(C)Oc1ccccc1-c1cc2c(nc1)NC(=O)C2,269.12845,[M+H]+,20.0,test,CC(C)Oc1ccccc1-c1cnc2c(c1)CC(=O)N2 +516856,CC(C)Oc1ccccc1-c1cc2c(nc1)NC(=O)C2,269.12845,[M+H]+,45.0,test,CC(C)Oc1ccccc1-c1cnc2c(c1)CC(=O)N2 +516857,CC(C)Oc1ccccc1-c1cc2c(nc1)NC(=O)C2,269.12845,[M+H]+,60.0,test,CC(C)Oc1ccccc1-c1cnc2c(c1)CC(=O)N2 +516858,CC(C)Oc1ccccc1-c1cc2c(nc1)NC(=O)C2,269.12845,[M+H]+,20.0,test,CC(C)Oc1ccccc1-c1cnc2c(c1)CC(=O)N2 +516859,CC(C)Oc1ccccc1-c1cc2c(nc1)NC(=O)C2,269.12845,[M+H]+,45.0,test,CC(C)Oc1ccccc1-c1cnc2c(c1)CC(=O)N2 +516860,O=C(N[C@@H]1C=C[C@H](CO)C1)c1c2ccncc2ccc1,269.12845,[M+H]+,20.0,test,O=C(N[C@@H]1C=C[C@H](CO)C1)c1cccc2cnccc12 +516861,O=C(N[C@@H]1C=C[C@H](CO)C1)c1c2ccncc2ccc1,269.12845,[M+H]+,20.0,test,O=C(N[C@@H]1C=C[C@H](CO)C1)c1cccc2cnccc12 +516862,O=C(N[C@@H]1C=C[C@H](CO)C1)c1c2ccncc2ccc1,269.12845,[M+H]+,60.0,test,O=C(N[C@@H]1C=C[C@H](CO)C1)c1cccc2cnccc12 +516863,O=C(N[C@@H]1C=C[C@H](CO)C1)c1c2ccncc2ccc1,269.12845,[M+H]+,15.0,test,O=C(N[C@@H]1C=C[C@H](CO)C1)c1cccc2cnccc12 +516864,O=C(N[C@@H]1C=C[C@H](CO)C1)c1c2ccncc2ccc1,269.12845,[M+H]+,20.0,test,O=C(N[C@@H]1C=C[C@H](CO)C1)c1cccc2cnccc12 +516865,O=C(N[C@@H]1C=C[C@H](CO)C1)c1c2ccncc2ccc1,269.12845,[M+H]+,45.0,test,O=C(N[C@@H]1C=C[C@H](CO)C1)c1cccc2cnccc12 +516866,O=C(N[C@@H]1C=C[C@H](CO)C1)c1c2ccncc2ccc1,269.12845,[M+H]+,60.0,test,O=C(N[C@@H]1C=C[C@H](CO)C1)c1cccc2cnccc12 +516867,O=C(N[C@@H]1C=C[C@H](CO)C1)c1c2ccncc2ccc1,269.12845,[M+H]+,20.0,test,O=C(N[C@@H]1C=C[C@H](CO)C1)c1cccc2cnccc12 +516868,CN1CCc2c(C1)sc1nc(=S)[nH]c(Nc3ccccc3)c21,328.08164,[M]+,20.0,test,CN1CCc2c(sc3nc(=S)[nH]c(Nc4ccccc4)c23)C1 +516869,CN1CCc2c(C1)sc1nc(=S)[nH]c(Nc3ccccc3)c21,328.08164,[M]+,20.0,test,CN1CCc2c(sc3nc(=S)[nH]c(Nc4ccccc4)c23)C1 +516870,CN1CCc2c(C1)sc1nc(=S)[nH]c(Nc3ccccc3)c21,328.08164,[M]+,60.0,test,CN1CCc2c(sc3nc(=S)[nH]c(Nc4ccccc4)c23)C1 +516871,CN1CCc2c(C1)sc1nc(=S)[nH]c(Nc3ccccc3)c21,328.08164,[M]+,15.0,test,CN1CCc2c(sc3nc(=S)[nH]c(Nc4ccccc4)c23)C1 +516872,CN1CCc2c(C1)sc1nc(=S)[nH]c(Nc3ccccc3)c21,328.08164,[M]+,20.0,test,CN1CCc2c(sc3nc(=S)[nH]c(Nc4ccccc4)c23)C1 +516873,CN1CCc2c(sc3nc(=S)[nH]c(Nc4ccccc4)c23)C1,328.08109,[M]+,15.0,test,CN1CCc2c(sc3nc(=S)[nH]c(Nc4ccccc4)c23)C1 +516874,CN1CCc2c(sc3nc(=S)[nH]c(Nc4ccccc4)c23)C1,328.08109,[M]+,15.0,test,CN1CCc2c(sc3nc(=S)[nH]c(Nc4ccccc4)c23)C1 +516875,CN1CCc2c(sc3nc(=S)[nH]c(Nc4ccccc4)c23)C1,328.08109,[M]+,20.0,test,CN1CCc2c(sc3nc(=S)[nH]c(Nc4ccccc4)c23)C1 +516876,CN1CCc2c(sc3nc(=S)[nH]c(Nc4ccccc4)c23)C1,328.08109,[M]+,60.0,test,CN1CCc2c(sc3nc(=S)[nH]c(Nc4ccccc4)c23)C1 +516877,CN1CCc2c(sc3nc(=S)[nH]c(Nc4ccccc4)c23)C1,328.08109,[M]+,15.0,test,CN1CCc2c(sc3nc(=S)[nH]c(Nc4ccccc4)c23)C1 +516878,CN1CCc2c(sc3nc(=S)[nH]c(Nc4ccccc4)c23)C1,328.08109,[M]+,60.0,test,CN1CCc2c(sc3nc(=S)[nH]c(Nc4ccccc4)c23)C1 +516879,CN1CCc2c(sc3nc(=S)[nH]c(Nc4ccccc4)c23)C1,328.08109,[M]+,15.0,test,CN1CCc2c(sc3nc(=S)[nH]c(Nc4ccccc4)c23)C1 +516880,CN1CCc2c(sc3nc(=S)[nH]c(Nc4ccccc4)c23)C1,328.08109,[M]+,20.0,test,CN1CCc2c(sc3nc(=S)[nH]c(Nc4ccccc4)c23)C1 +516881,c1cn(-c2nccc(-c3noc([C@]45CNC[C@H]4COC5)n3)c2)nc1,325.14075,[M+H]+,20.0,test,c1cnn(-c2cc(-c3noc([C@]45CNC[C@H]4COC5)n3)ccn2)c1 +516882,c1cn(-c2nccc(-c3noc([C@]45CNC[C@H]4COC5)n3)c2)nc1,325.14075,[M+H]+,20.0,test,c1cnn(-c2cc(-c3noc([C@]45CNC[C@H]4COC5)n3)ccn2)c1 +516883,c1cn(-c2nccc(-c3noc([C@]45CNC[C@H]4COC5)n3)c2)nc1,325.14075,[M+H]+,60.0,test,c1cnn(-c2cc(-c3noc([C@]45CNC[C@H]4COC5)n3)ccn2)c1 +516884,c1cn(-c2nccc(-c3noc([C@]45CNC[C@H]4COC5)n3)c2)nc1,325.14075,[M+H]+,20.0,test,c1cnn(-c2cc(-c3noc([C@]45CNC[C@H]4COC5)n3)ccn2)c1 +516885,c1cn(-c2nccc(-c3noc([C@]45CNC[C@H]4COC5)n3)c2)nc1,325.14075,[M+H]+,45.0,test,c1cnn(-c2cc(-c3noc([C@]45CNC[C@H]4COC5)n3)ccn2)c1 +516886,c1cn(-c2nccc(-c3noc([C@]45CNC[C@H]4COC5)n3)c2)nc1,325.14075,[M+H]+,60.0,test,c1cnn(-c2cc(-c3noc([C@]45CNC[C@H]4COC5)n3)ccn2)c1 +516887,c1cn(-c2nccc(-c3noc([C@]45CNC[C@H]4COC5)n3)c2)nc1,325.14075,[M+H]+,20.0,test,c1cnn(-c2cc(-c3noc([C@]45CNC[C@H]4COC5)n3)ccn2)c1 +516888,c1cn(-c2nccc(-c3noc([C@]45CNC[C@H]4COC5)n3)c2)nc1,325.14075,[M+H]+,45.0,test,c1cnn(-c2cc(-c3noc([C@]45CNC[C@H]4COC5)n3)ccn2)c1 +516889,Cn1nccc1-c1cncc(CNC(=O)Cn2ncccc2=O)c1,323.1262,[M-H]-,20.0,test,Cn1nccc1-c1cncc(CNC(=O)Cn2ncccc2=O)c1 +516890,Cn1nccc1-c1cncc(CNC(=O)Cn2ncccc2=O)c1,323.1262,[M-H]-,20.0,test,Cn1nccc1-c1cncc(CNC(=O)Cn2ncccc2=O)c1 +516891,Cn1nccc1-c1cncc(CNC(=O)Cn2ncccc2=O)c1,323.1262,[M-H]-,60.0,test,Cn1nccc1-c1cncc(CNC(=O)Cn2ncccc2=O)c1 +516892,Cn1nccc1-c1cncc(CNC(=O)Cn2ncccc2=O)c1,323.1262,[M-H]-,30.0,test,Cn1nccc1-c1cncc(CNC(=O)Cn2ncccc2=O)c1 +516893,Cn1nccc1-c1cncc(CNC(=O)Cn2ncccc2=O)c1,323.1262,[M-H]-,20.0,test,Cn1nccc1-c1cncc(CNC(=O)Cn2ncccc2=O)c1 +516894,Cn1nccc1-c1cncc(CNC(=O)Cn2ncccc2=O)c1,323.1262,[M-H]-,20.0,test,Cn1nccc1-c1cncc(CNC(=O)Cn2ncccc2=O)c1 +516895,Cn1nccc1-c1cncc(CNC(=O)Cn2ncccc2=O)c1,323.1262,[M-H]-,30.0,test,Cn1nccc1-c1cncc(CNC(=O)Cn2ncccc2=O)c1 +516896,Cn1nccc1-c1cncc(CNC(=O)Cn2ncccc2=O)c1,323.1262,[M-H]-,60.0,test,Cn1nccc1-c1cncc(CNC(=O)Cn2ncccc2=O)c1 +516897,Cn1nccc1-c1cncc(CNC(=O)Cn2ncccc2=O)c1,369.13168,[M+FA]-,20.0,test,Cn1nccc1-c1cncc(CNC(=O)Cn2ncccc2=O)c1 +516898,Cn1nccc1-c1cncc(CNC(=O)Cn2ncccc2=O)c1,369.13168,[M+FA]-,20.0,test,Cn1nccc1-c1cncc(CNC(=O)Cn2ncccc2=O)c1 +516899,Cn1nccc1-c1cncc(CNC(=O)Cn2ncccc2=O)c1,369.13168,[M+FA]-,60.0,test,Cn1nccc1-c1cncc(CNC(=O)Cn2ncccc2=O)c1 +516900,Cn1nccc1-c1cncc(CNC(=O)Cn2ncccc2=O)c1,369.13168,[M+FA]-,15.0,test,Cn1nccc1-c1cncc(CNC(=O)Cn2ncccc2=O)c1 +516901,Cn1nccc1-c1cncc(CNC(=O)Cn2ncccc2=O)c1,369.13168,[M+FA]-,20.0,test,Cn1nccc1-c1cncc(CNC(=O)Cn2ncccc2=O)c1 +516902,Cn1cc(-c2cc(CNC(=O)Cn3ncccc3=O)ccn2)cn1,323.1262,[M-H]-,20.0,test,Cn1cc(-c2cc(CNC(=O)Cn3ncccc3=O)ccn2)cn1 +516903,Cn1cc(-c2cc(CNC(=O)Cn3ncccc3=O)ccn2)cn1,323.1262,[M-H]-,20.0,test,Cn1cc(-c2cc(CNC(=O)Cn3ncccc3=O)ccn2)cn1 +516904,Cn1cc(-c2cc(CNC(=O)Cn3ncccc3=O)ccn2)cn1,323.1262,[M-H]-,60.0,test,Cn1cc(-c2cc(CNC(=O)Cn3ncccc3=O)ccn2)cn1 +516905,Cn1cc(-c2cc(CNC(=O)Cn3ncccc3=O)ccn2)cn1,323.1262,[M-H]-,30.0,test,Cn1cc(-c2cc(CNC(=O)Cn3ncccc3=O)ccn2)cn1 +516906,Cn1cc(-c2cc(CNC(=O)Cn3ncccc3=O)ccn2)cn1,369.13168,[M+FA]-,20.0,test,Cn1cc(-c2cc(CNC(=O)Cn3ncccc3=O)ccn2)cn1 +516907,Cn1cc(-c2cc(CNC(=O)Cn3ncccc3=O)ccn2)cn1,369.13168,[M+FA]-,20.0,test,Cn1cc(-c2cc(CNC(=O)Cn3ncccc3=O)ccn2)cn1 +516908,Cn1cc(-c2cc(CNC(=O)Cn3ncccc3=O)ccn2)cn1,369.13168,[M+FA]-,60.0,test,Cn1cc(-c2cc(CNC(=O)Cn3ncccc3=O)ccn2)cn1 +516909,Cn1cc(-c2cc(CNC(=O)Cn3ncccc3=O)ccn2)cn1,369.13168,[M+FA]-,15.0,test,Cn1cc(-c2cc(CNC(=O)Cn3ncccc3=O)ccn2)cn1 +516910,Cn1cc(-c2cc(CNC(=O)Cn3ncccc3=O)ccn2)cn1,369.13168,[M+FA]-,20.0,test,Cn1cc(-c2cc(CNC(=O)Cn3ncccc3=O)ccn2)cn1 +516911,COc1ccccc1-c1cc(C(=O)N2CC(n3nccn3)C2)[nH]n1,323.1262,[M-H]-,20.0,test,COc1ccccc1-c1cc(C(=O)N2CC(n3nccn3)C2)[nH]n1 +516912,COc1ccccc1-c1cc(C(=O)N2CC(n3nccn3)C2)[nH]n1,323.1262,[M-H]-,20.0,test,COc1ccccc1-c1cc(C(=O)N2CC(n3nccn3)C2)[nH]n1 +516913,COc1ccccc1-c1cc(C(=O)N2CC(n3nccn3)C2)[nH]n1,323.1262,[M-H]-,60.0,test,COc1ccccc1-c1cc(C(=O)N2CC(n3nccn3)C2)[nH]n1 +516914,COc1ccccc1-c1cc(C(=O)N2CC(n3nccn3)C2)[nH]n1,323.1262,[M-H]-,30.0,test,COc1ccccc1-c1cc(C(=O)N2CC(n3nccn3)C2)[nH]n1 +516915,COc1ccccc1-c1cc(C(=O)N2CC(n3nccn3)C2)[nH]n1,323.1262,[M-H]-,20.0,test,COc1ccccc1-c1cc(C(=O)N2CC(n3nccn3)C2)[nH]n1 +516916,Cc1noc(CCN2CC(O)=C(c3nc4ccccc4[nH]3)C2=N)n1,323.1262,[M-H]-,20.0,test,Cc1noc(CCN2CC(O)=C(c3nc4ccccc4[nH]3)C2=N)n1 +516917,Cc1noc(CCN2CC(O)=C(c3nc4ccccc4[nH]3)C2=N)n1,323.1262,[M-H]-,20.0,test,Cc1noc(CCN2CC(O)=C(c3nc4ccccc4[nH]3)C2=N)n1 +516918,Cc1noc(CCN2CC(O)=C(c3nc4ccccc4[nH]3)C2=N)n1,323.1262,[M-H]-,60.0,test,Cc1noc(CCN2CC(O)=C(c3nc4ccccc4[nH]3)C2=N)n1 +516919,Cc1noc(CCN2CC(O)=C(c3nc4ccccc4[nH]3)C2=N)n1,323.1262,[M-H]-,30.0,test,Cc1noc(CCN2CC(O)=C(c3nc4ccccc4[nH]3)C2=N)n1 +516920,Cc1noc(CCN2CC(O)=C(c3nc4ccccc4[nH]3)C2=N)n1,323.1262,[M-H]-,20.0,test,Cc1noc(CCN2CC(O)=C(c3nc4ccccc4[nH]3)C2=N)n1 +516921,COc1ncccc1NC(=O)C(Cc1ccccc1)n1cnnn1,323.1262,[M-H]-,20.0,test,COc1ncccc1NC(=O)C(Cc1ccccc1)n1cnnn1 +516922,COc1ncccc1NC(=O)C(Cc1ccccc1)n1cnnn1,323.1262,[M-H]-,20.0,test,COc1ncccc1NC(=O)C(Cc1ccccc1)n1cnnn1 +516923,COc1ncccc1NC(=O)C(Cc1ccccc1)n1cnnn1,323.1262,[M-H]-,60.0,test,COc1ncccc1NC(=O)C(Cc1ccccc1)n1cnnn1 +516924,COc1ncccc1NC(=O)C(Cc1ccccc1)n1cnnn1,323.1262,[M-H]-,15.0,test,COc1ncccc1NC(=O)C(Cc1ccccc1)n1cnnn1 +516925,COc1ncccc1NC(=O)C(Cc1ccccc1)n1cnnn1,323.1262,[M-H]-,20.0,test,COc1ncccc1NC(=O)C(Cc1ccccc1)n1cnnn1 +516926,COc1ncccc1NC(=O)C(Cc1ccccc1)n1cnnn1,323.1262,[M-H]-,15.0,test,COc1ncccc1NC(=O)C(Cc1ccccc1)n1cnnn1 +516927,COc1ncccc1NC(=O)C(Cc1ccccc1)n1cnnn1,323.1262,[M-H]-,20.0,test,COc1ncccc1NC(=O)C(Cc1ccccc1)n1cnnn1 +516928,COc1ncccc1NC(=O)C(Cc1ccccc1)n1cnnn1,323.1262,[M-H]-,60.0,test,COc1ncccc1NC(=O)C(Cc1ccccc1)n1cnnn1 +516929,COc1ncccc1NC(=O)C(Cc1ccccc1)n1cnnn1,359.10287,[M+Cl]-,20.0,test,COc1ncccc1NC(=O)C(Cc1ccccc1)n1cnnn1 +516930,COc1ncccc1NC(=O)C(Cc1ccccc1)n1cnnn1,359.10287,[M+Cl]-,20.0,test,COc1ncccc1NC(=O)C(Cc1ccccc1)n1cnnn1 +516931,COc1ncccc1NC(=O)C(Cc1ccccc1)n1cnnn1,359.10287,[M+Cl]-,60.0,test,COc1ncccc1NC(=O)C(Cc1ccccc1)n1cnnn1 +516932,COc1ncccc1NC(=O)C(Cc1ccccc1)n1cnnn1,359.10287,[M+Cl]-,15.0,test,COc1ncccc1NC(=O)C(Cc1ccccc1)n1cnnn1 +516933,COc1ncccc1NC(=O)C(Cc1ccccc1)n1cnnn1,359.10287,[M+Cl]-,20.0,test,COc1ncccc1NC(=O)C(Cc1ccccc1)n1cnnn1 +516934,Cc1noc(CCN2CC(O)=C(c3nc4ccccc4[nH]3)C2=N)n1,325.14075,[M+H]+,20.0,test,Cc1noc(CCN2CC(O)=C(c3nc4ccccc4[nH]3)C2=N)n1 +516935,Cc1noc(CCN2CC(O)=C(c3nc4ccccc4[nH]3)C2=N)n1,325.14075,[M+H]+,20.0,test,Cc1noc(CCN2CC(O)=C(c3nc4ccccc4[nH]3)C2=N)n1 +516936,Cc1noc(CCN2CC(O)=C(c3nc4ccccc4[nH]3)C2=N)n1,325.14075,[M+H]+,60.0,test,Cc1noc(CCN2CC(O)=C(c3nc4ccccc4[nH]3)C2=N)n1 +516937,Cc1noc(CCN2CC(O)=C(c3nc4ccccc4[nH]3)C2=N)n1,325.14075,[M+H]+,30.0,test,Cc1noc(CCN2CC(O)=C(c3nc4ccccc4[nH]3)C2=N)n1 +516938,Cc1noc(CCN2CC(O)=C(c3nc4ccccc4[nH]3)C2=N)n1,325.14075,[M+H]+,20.0,test,Cc1noc(CCN2CC(O)=C(c3nc4ccccc4[nH]3)C2=N)n1 +516939,Cc1noc(CCN2CC(O)=C(c3nc4ccccc4[nH]3)C2=N)n1,325.14075,[M+H]+,30.0,test,Cc1noc(CCN2CC(O)=C(c3nc4ccccc4[nH]3)C2=N)n1 +516940,Cc1noc(CCN2CC(O)=C(c3nc4ccccc4[nH]3)C2=N)n1,325.14075,[M+H]+,20.0,test,Cc1noc(CCN2CC(O)=C(c3nc4ccccc4[nH]3)C2=N)n1 +516941,Cc1noc(CCN2CC(O)=C(c3nc4ccccc4[nH]3)C2=N)n1,325.14075,[M+H]+,60.0,test,Cc1noc(CCN2CC(O)=C(c3nc4ccccc4[nH]3)C2=N)n1 +516942,Cn1nccc1-c1cncc(CNC(=O)Cn2ncccc2=O)c1,325.14075,[M+H]+,20.0,test,Cn1nccc1-c1cncc(CNC(=O)Cn2ncccc2=O)c1 +516943,Cn1nccc1-c1cncc(CNC(=O)Cn2ncccc2=O)c1,325.14075,[M+H]+,20.0,test,Cn1nccc1-c1cncc(CNC(=O)Cn2ncccc2=O)c1 +516944,Cn1nccc1-c1cncc(CNC(=O)Cn2ncccc2=O)c1,325.14075,[M+H]+,60.0,test,Cn1nccc1-c1cncc(CNC(=O)Cn2ncccc2=O)c1 +516945,Cn1nccc1-c1cncc(CNC(=O)Cn2ncccc2=O)c1,325.14075,[M+H]+,30.0,test,Cn1nccc1-c1cncc(CNC(=O)Cn2ncccc2=O)c1 +516946,Cn1nccc1-c1cncc(CNC(=O)Cn2ncccc2=O)c1,325.14075,[M+H]+,20.0,test,Cn1nccc1-c1cncc(CNC(=O)Cn2ncccc2=O)c1 +516947,Cn1nccc1-c1cncc(CNC(=O)Cn2ncccc2=O)c1,325.14075,[M+H]+,60.0,test,Cn1nccc1-c1cncc(CNC(=O)Cn2ncccc2=O)c1 +516948,Cn1nccc1-c1cncc(CNC(=O)Cn2ncccc2=O)c1,325.14075,[M+H]+,30.0,test,Cn1nccc1-c1cncc(CNC(=O)Cn2ncccc2=O)c1 +516949,Cn1nccc1-c1cncc(CNC(=O)Cn2ncccc2=O)c1,325.14075,[M+H]+,20.0,test,Cn1nccc1-c1cncc(CNC(=O)Cn2ncccc2=O)c1 +516950,COc1ncccc1NC(=O)C(Cc1ccccc1)n1cnnn1,325.14075,[M+H]+,20.0,test,COc1ncccc1NC(=O)C(Cc1ccccc1)n1cnnn1 +516951,COc1ncccc1NC(=O)C(Cc1ccccc1)n1cnnn1,325.14075,[M+H]+,20.0,test,COc1ncccc1NC(=O)C(Cc1ccccc1)n1cnnn1 +516952,COc1ncccc1NC(=O)C(Cc1ccccc1)n1cnnn1,325.14075,[M+H]+,60.0,test,COc1ncccc1NC(=O)C(Cc1ccccc1)n1cnnn1 +516953,COc1ncccc1NC(=O)C(Cc1ccccc1)n1cnnn1,325.14075,[M+H]+,15.0,test,COc1ncccc1NC(=O)C(Cc1ccccc1)n1cnnn1 +516954,COc1ncccc1NC(=O)C(Cc1ccccc1)n1cnnn1,325.14075,[M+H]+,20.0,test,COc1ncccc1NC(=O)C(Cc1ccccc1)n1cnnn1 +516955,COc1cccc(/C=N/NC(=O)c2nc3nc(C)cc(C)n3n2)c1,325.14075,[M+H]+,20.0,test,COc1cccc(/C=N/NC(=O)c2nc3nc(C)cc(C)n3n2)c1 +516956,COc1cccc(/C=N/NC(=O)c2nc3nc(C)cc(C)n3n2)c1,325.14075,[M+H]+,20.0,test,COc1cccc(/C=N/NC(=O)c2nc3nc(C)cc(C)n3n2)c1 +516957,COc1cccc(/C=N/NC(=O)c2nc3nc(C)cc(C)n3n2)c1,325.14075,[M+H]+,60.0,test,COc1cccc(/C=N/NC(=O)c2nc3nc(C)cc(C)n3n2)c1 +516958,COc1cccc(/C=N/NC(=O)c2nc3nc(C)cc(C)n3n2)c1,325.14075,[M+H]+,30.0,test,COc1cccc(/C=N/NC(=O)c2nc3nc(C)cc(C)n3n2)c1 +516959,COc1cccc(/C=N/NC(=O)c2nc3nc(C)cc(C)n3n2)c1,325.14075,[M+H]+,20.0,test,COc1cccc(/C=N/NC(=O)c2nc3nc(C)cc(C)n3n2)c1 +516960,COc1ccccc1-c1cc(C(=O)N2CC(n3nccn3)C2)[nH]n1,325.14075,[M+H]+,20.0,test,COc1ccccc1-c1cc(C(=O)N2CC(n3nccn3)C2)[nH]n1 +516961,COc1ccccc1-c1cc(C(=O)N2CC(n3nccn3)C2)[nH]n1,325.14075,[M+H]+,20.0,test,COc1ccccc1-c1cc(C(=O)N2CC(n3nccn3)C2)[nH]n1 +516962,COc1ccccc1-c1cc(C(=O)N2CC(n3nccn3)C2)[nH]n1,325.14075,[M+H]+,60.0,test,COc1ccccc1-c1cc(C(=O)N2CC(n3nccn3)C2)[nH]n1 +516963,COc1ccccc1-c1cc(C(=O)N2CC(n3nccn3)C2)[nH]n1,325.14075,[M+H]+,30.0,test,COc1ccccc1-c1cc(C(=O)N2CC(n3nccn3)C2)[nH]n1 +516964,COc1ccccc1-c1cc(C(=O)N2CC(n3nccn3)C2)[nH]n1,325.14075,[M+H]+,20.0,test,COc1ccccc1-c1cc(C(=O)N2CC(n3nccn3)C2)[nH]n1 +516965,Cn1cc(-c2cc(CNC(=O)Cn3ncccc3=O)ccn2)cn1,325.14075,[M+H]+,20.0,test,Cn1cc(-c2cc(CNC(=O)Cn3ncccc3=O)ccn2)cn1 +516966,Cn1cc(-c2cc(CNC(=O)Cn3ncccc3=O)ccn2)cn1,325.14075,[M+H]+,20.0,test,Cn1cc(-c2cc(CNC(=O)Cn3ncccc3=O)ccn2)cn1 +516967,Cn1cc(-c2cc(CNC(=O)Cn3ncccc3=O)ccn2)cn1,325.14075,[M+H]+,45.0,test,Cn1cc(-c2cc(CNC(=O)Cn3ncccc3=O)ccn2)cn1 +516968,Cn1cc(-c2cc(CNC(=O)Cn3ncccc3=O)ccn2)cn1,325.14075,[M+H]+,60.0,test,Cn1cc(-c2cc(CNC(=O)Cn3ncccc3=O)ccn2)cn1 +516969,Cn1cc(-c2cc(CNC(=O)Cn3ncccc3=O)ccn2)cn1,325.14075,[M+H]+,20.0,test,Cn1cc(-c2cc(CNC(=O)Cn3ncccc3=O)ccn2)cn1 +516970,Cn1cc(-c2cc(CNC(=O)Cn3ncccc3=O)ccn2)cn1,325.14075,[M+H]+,60.0,test,Cn1cc(-c2cc(CNC(=O)Cn3ncccc3=O)ccn2)cn1 +516971,Cn1cc(-c2cc(CNC(=O)Cn3ncccc3=O)ccn2)cn1,325.14075,[M+H]+,45.0,test,Cn1cc(-c2cc(CNC(=O)Cn3ncccc3=O)ccn2)cn1 +516972,Cn1cc(-c2cc(CNC(=O)Cn3ncccc3=O)ccn2)cn1,325.14075,[M+H]+,20.0,test,Cn1cc(-c2cc(CNC(=O)Cn3ncccc3=O)ccn2)cn1 +516973,O=C(Cn1nnc2ccccc21)NNC(=S)NCc1ccccc1,339.10335,[M-H]-,20.0,test,O=C(Cn1nnc2ccccc21)NNC(=S)NCc1ccccc1 +516974,O=C(Cn1nnc2ccccc21)NNC(=S)NCc1ccccc1,339.10335,[M-H]-,20.0,test,O=C(Cn1nnc2ccccc21)NNC(=S)NCc1ccccc1 +516975,O=C(Cn1nnc2ccccc21)NNC(=S)NCc1ccccc1,339.10335,[M-H]-,60.0,test,O=C(Cn1nnc2ccccc21)NNC(=S)NCc1ccccc1 +516976,O=C(Cn1nnc2ccccc21)NNC(=S)NCc1ccccc1,339.10335,[M-H]-,30.0,test,O=C(Cn1nnc2ccccc21)NNC(=S)NCc1ccccc1 +516977,O=C(Cn1nnc2ccccc21)NNC(=S)NCc1ccccc1,339.10335,[M-H]-,20.0,test,O=C(Cn1nnc2ccccc21)NNC(=S)NCc1ccccc1 +516978,O=C(Cn1nnc2ccccc21)NNC(=S)NCc1ccccc1,341.11791,[M+H]+,20.0,test,O=C(Cn1nnc2ccccc21)NNC(=S)NCc1ccccc1 +516979,O=C(Cn1nnc2ccccc21)NNC(=S)NCc1ccccc1,341.11791,[M+H]+,20.0,test,O=C(Cn1nnc2ccccc21)NNC(=S)NCc1ccccc1 +516980,O=C(Cn1nnc2ccccc21)NNC(=S)NCc1ccccc1,341.11791,[M+H]+,60.0,test,O=C(Cn1nnc2ccccc21)NNC(=S)NCc1ccccc1 +516981,O=C(Cn1nnc2ccccc21)NNC(=S)NCc1ccccc1,341.11791,[M+H]+,15.0,test,O=C(Cn1nnc2ccccc21)NNC(=S)NCc1ccccc1 +516982,O=C(Cn1nnc2ccccc21)NNC(=S)NCc1ccccc1,341.11791,[M+H]+,20.0,test,O=C(Cn1nnc2ccccc21)NNC(=S)NCc1ccccc1 +516983,Cc1nnc(N2CC(NC(=O)c3cccc(-n4cccn4)c3)C2)s1,339.10335,[M-H]-,20.0,test,Cc1nnc(N2CC(NC(=O)c3cccc(-n4cccn4)c3)C2)s1 +516984,Cc1nnc(N2CC(NC(=O)c3cccc(-n4cccn4)c3)C2)s1,339.10335,[M-H]-,20.0,test,Cc1nnc(N2CC(NC(=O)c3cccc(-n4cccn4)c3)C2)s1 +516985,Cc1nnc(N2CC(NC(=O)c3cccc(-n4cccn4)c3)C2)s1,339.10335,[M-H]-,60.0,test,Cc1nnc(N2CC(NC(=O)c3cccc(-n4cccn4)c3)C2)s1 +516986,Cc1nnc(N2CC(NC(=O)c3cccc(-n4cccn4)c3)C2)s1,339.10335,[M-H]-,30.0,test,Cc1nnc(N2CC(NC(=O)c3cccc(-n4cccn4)c3)C2)s1 +516987,Cc1nnc(N2CC(NC(=O)c3cccc(-n4cccn4)c3)C2)s1,339.10335,[M-H]-,20.0,test,Cc1nnc(N2CC(NC(=O)c3cccc(-n4cccn4)c3)C2)s1 +516988,Cc1nnc(N2CC(NC(=O)c3cccc(-n4cccn4)c3)C2)s1,339.10335,[M-H]-,45.0,test,Cc1nnc(N2CC(NC(=O)c3cccc(-n4cccn4)c3)C2)s1 +516989,Cc1nnc(N2CC(NC(=O)c3cccc(-n4cccn4)c3)C2)s1,339.10335,[M-H]-,60.0,test,Cc1nnc(N2CC(NC(=O)c3cccc(-n4cccn4)c3)C2)s1 +516990,Cc1nnc(N2CC(NC(=O)c3cccc(-n4cccn4)c3)C2)s1,339.10335,[M-H]-,20.0,test,Cc1nnc(N2CC(NC(=O)c3cccc(-n4cccn4)c3)C2)s1 +516991,Cc1nnc(N2CC(NC(=O)c3cccc(-n4cccn4)c3)C2)s1,375.08003,[M+Cl]-,20.0,test,Cc1nnc(N2CC(NC(=O)c3cccc(-n4cccn4)c3)C2)s1 +516992,Cc1nnc(N2CC(NC(=O)c3cccc(-n4cccn4)c3)C2)s1,375.08003,[M+Cl]-,20.0,test,Cc1nnc(N2CC(NC(=O)c3cccc(-n4cccn4)c3)C2)s1 +516993,Cc1nnc(N2CC(NC(=O)c3cccc(-n4cccn4)c3)C2)s1,375.08003,[M+Cl]-,60.0,test,Cc1nnc(N2CC(NC(=O)c3cccc(-n4cccn4)c3)C2)s1 +516994,Cc1nnc(N2CC(NC(=O)c3cccc(-n4cccn4)c3)C2)s1,375.08003,[M+Cl]-,15.0,test,Cc1nnc(N2CC(NC(=O)c3cccc(-n4cccn4)c3)C2)s1 +516995,Cc1nnc(N2CC(NC(=O)c3cccc(-n4cccn4)c3)C2)s1,385.10883,[M+FA]-,20.0,test,Cc1nnc(N2CC(NC(=O)c3cccc(-n4cccn4)c3)C2)s1 +516996,Cc1nnc(N2CC(NC(=O)c3cccc(-n4cccn4)c3)C2)s1,385.10883,[M+FA]-,20.0,test,Cc1nnc(N2CC(NC(=O)c3cccc(-n4cccn4)c3)C2)s1 +516997,Cc1nnc(N2CC(NC(=O)c3cccc(-n4cccn4)c3)C2)s1,385.10883,[M+FA]-,60.0,test,Cc1nnc(N2CC(NC(=O)c3cccc(-n4cccn4)c3)C2)s1 +516998,Cc1nnc(N2CC(NC(=O)c3cccc(-n4cccn4)c3)C2)s1,385.10883,[M+FA]-,15.0,test,Cc1nnc(N2CC(NC(=O)c3cccc(-n4cccn4)c3)C2)s1 +516999,Cc1nnc(N2CC(NC(=O)c3cccc(-n4cccn4)c3)C2)s1,385.10883,[M+FA]-,20.0,test,Cc1nnc(N2CC(NC(=O)c3cccc(-n4cccn4)c3)C2)s1 +517000,c1ccc2c(-c3nn4c(CN5CCOCC5)nnc4s3)c[nH]c2c1,339.10335,[M-H]-,20.0,test,c1ccc2c(-c3nn4c(CN5CCOCC5)nnc4s3)c[nH]c2c1 +517001,c1ccc2c(-c3nn4c(CN5CCOCC5)nnc4s3)c[nH]c2c1,339.10335,[M-H]-,20.0,test,c1ccc2c(-c3nn4c(CN5CCOCC5)nnc4s3)c[nH]c2c1 +517002,c1ccc2c(-c3nn4c(CN5CCOCC5)nnc4s3)c[nH]c2c1,339.10335,[M-H]-,45.0,test,c1ccc2c(-c3nn4c(CN5CCOCC5)nnc4s3)c[nH]c2c1 +517003,c1ccc2c(-c3nn4c(CN5CCOCC5)nnc4s3)c[nH]c2c1,339.10335,[M-H]-,60.0,test,c1ccc2c(-c3nn4c(CN5CCOCC5)nnc4s3)c[nH]c2c1 +517004,c1ccc2c(-c3nn4c(CN5CCOCC5)nnc4s3)c[nH]c2c1,339.10335,[M-H]-,20.0,test,c1ccc2c(-c3nn4c(CN5CCOCC5)nnc4s3)c[nH]c2c1 +517005,c1ccc2c(-c3nn4c(CN5CCOCC5)nnc4s3)c[nH]c2c1,339.10335,[M-H]-,60.0,test,c1ccc2c(-c3nn4c(CN5CCOCC5)nnc4s3)c[nH]c2c1 +517006,c1ccc2c(-c3nn4c(CN5CCOCC5)nnc4s3)c[nH]c2c1,339.10335,[M-H]-,45.0,test,c1ccc2c(-c3nn4c(CN5CCOCC5)nnc4s3)c[nH]c2c1 +517007,c1ccc2c(-c3nn4c(CN5CCOCC5)nnc4s3)c[nH]c2c1,339.10335,[M-H]-,20.0,test,c1ccc2c(-c3nn4c(CN5CCOCC5)nnc4s3)c[nH]c2c1 +517008,Cc1nnc(N2CC(NC(=O)c3cccc(-n4cccn4)c3)C2)s1,341.11791,[M+H]+,20.0,test,Cc1nnc(N2CC(NC(=O)c3cccc(-n4cccn4)c3)C2)s1 +517009,Cc1nnc(N2CC(NC(=O)c3cccc(-n4cccn4)c3)C2)s1,341.11791,[M+H]+,20.0,test,Cc1nnc(N2CC(NC(=O)c3cccc(-n4cccn4)c3)C2)s1 +517010,Cc1nnc(N2CC(NC(=O)c3cccc(-n4cccn4)c3)C2)s1,341.11791,[M+H]+,45.0,test,Cc1nnc(N2CC(NC(=O)c3cccc(-n4cccn4)c3)C2)s1 +517011,Cc1nnc(N2CC(NC(=O)c3cccc(-n4cccn4)c3)C2)s1,341.11791,[M+H]+,60.0,test,Cc1nnc(N2CC(NC(=O)c3cccc(-n4cccn4)c3)C2)s1 +517012,Cc1nnc(N2CC(NC(=O)c3cccc(-n4cccn4)c3)C2)s1,341.11791,[M+H]+,20.0,test,Cc1nnc(N2CC(NC(=O)c3cccc(-n4cccn4)c3)C2)s1 +517013,Cc1nnc(N2CC(NC(=O)c3cccc(-n4cccn4)c3)C2)s1,341.11791,[M+H]+,45.0,test,Cc1nnc(N2CC(NC(=O)c3cccc(-n4cccn4)c3)C2)s1 +517014,Cc1nnc(N2CC(NC(=O)c3cccc(-n4cccn4)c3)C2)s1,341.11791,[M+H]+,60.0,test,Cc1nnc(N2CC(NC(=O)c3cccc(-n4cccn4)c3)C2)s1 +517015,Cc1nnc(N2CC(NC(=O)c3cccc(-n4cccn4)c3)C2)s1,341.11791,[M+H]+,20.0,test,Cc1nnc(N2CC(NC(=O)c3cccc(-n4cccn4)c3)C2)s1 +517016,Cc1nc(-n2cccc2)sc1C(=O)N1CC(Nc2ncccn2)C1,341.11791,[M+H]+,20.0,test,Cc1nc(-n2cccc2)sc1C(=O)N1CC(Nc2ncccn2)C1 +517017,Cc1nc(-n2cccc2)sc1C(=O)N1CC(Nc2ncccn2)C1,341.11791,[M+H]+,20.0,test,Cc1nc(-n2cccc2)sc1C(=O)N1CC(Nc2ncccn2)C1 +517018,Cc1nc(-n2cccc2)sc1C(=O)N1CC(Nc2ncccn2)C1,341.11791,[M+H]+,30.0,test,Cc1nc(-n2cccc2)sc1C(=O)N1CC(Nc2ncccn2)C1 +517019,Cc1nc(-n2cccc2)sc1C(=O)N1CC(Nc2ncccn2)C1,341.11791,[M+H]+,60.0,test,Cc1nc(-n2cccc2)sc1C(=O)N1CC(Nc2ncccn2)C1 +517020,Cc1nc(-n2cccc2)sc1C(=O)N1CC(Nc2ncccn2)C1,341.11791,[M+H]+,20.0,test,Cc1nc(-n2cccc2)sc1C(=O)N1CC(Nc2ncccn2)C1 +517021,Cc1nc(-n2cccc2)sc1C(=O)N1CC(Nc2ncccn2)C1,341.11791,[M+H]+,45.0,test,Cc1nc(-n2cccc2)sc1C(=O)N1CC(Nc2ncccn2)C1 +517022,Cc1nc(-n2cccc2)sc1C(=O)N1CC(Nc2ncccn2)C1,341.11791,[M+H]+,60.0,test,Cc1nc(-n2cccc2)sc1C(=O)N1CC(Nc2ncccn2)C1 +517023,Cc1nc(-n2cccc2)sc1C(=O)N1CC(Nc2ncccn2)C1,341.11791,[M+H]+,20.0,test,Cc1nc(-n2cccc2)sc1C(=O)N1CC(Nc2ncccn2)C1 +517024,c1ccc2c(-c3nn4c(CN5CCOCC5)nnc4s3)c[nH]c2c1,341.11791,[M+H]+,20.0,test,c1ccc2c(-c3nn4c(CN5CCOCC5)nnc4s3)c[nH]c2c1 +517025,c1ccc2c(-c3nn4c(CN5CCOCC5)nnc4s3)c[nH]c2c1,341.11791,[M+H]+,20.0,test,c1ccc2c(-c3nn4c(CN5CCOCC5)nnc4s3)c[nH]c2c1 +517026,c1ccc2c(-c3nn4c(CN5CCOCC5)nnc4s3)c[nH]c2c1,341.11791,[M+H]+,60.0,test,c1ccc2c(-c3nn4c(CN5CCOCC5)nnc4s3)c[nH]c2c1 +517027,c1ccc2c(-c3nn4c(CN5CCOCC5)nnc4s3)c[nH]c2c1,341.11791,[M+H]+,30.0,test,c1ccc2c(-c3nn4c(CN5CCOCC5)nnc4s3)c[nH]c2c1 +517028,c1ccc2c(-c3nn4c(CN5CCOCC5)nnc4s3)c[nH]c2c1,341.11791,[M+H]+,20.0,test,c1ccc2c(-c3nn4c(CN5CCOCC5)nnc4s3)c[nH]c2c1 +517029,Cn1nnc2c(SCC(=O)N3CCCc4ccccc43)ncnc21,341.11791,[M+H]+,20.0,test,Cn1nnc2c(SCC(=O)N3CCCc4ccccc43)ncnc21 +517030,Cn1nnc2c(SCC(=O)N3CCCc4ccccc43)ncnc21,341.11791,[M+H]+,20.0,test,Cn1nnc2c(SCC(=O)N3CCCc4ccccc43)ncnc21 +517031,Cn1nnc2c(SCC(=O)N3CCCc4ccccc43)ncnc21,341.11791,[M+H]+,60.0,test,Cn1nnc2c(SCC(=O)N3CCCc4ccccc43)ncnc21 +517032,Cn1nnc2c(SCC(=O)N3CCCc4ccccc43)ncnc21,341.11791,[M+H]+,15.0,test,Cn1nnc2c(SCC(=O)N3CCCc4ccccc43)ncnc21 +517033,Cn1nnc2c(SCC(=O)N3CCCc4ccccc43)ncnc21,341.11791,[M+H]+,20.0,test,Cn1nnc2c(SCC(=O)N3CCCc4ccccc43)ncnc21 +517034,COC(=O)C(O)(CC(=O)O)C(OC(=O)/C=C/c1ccc(O)cc1)C(=O)O,367.06707,[M-H]-,20.0,test,COC(=O)C(O)(CC(=O)O)C(OC(=O)/C=C/c1ccc(O)cc1)C(=O)O +517035,COC(=O)C(O)(CC(=O)O)C(OC(=O)/C=C/c1ccc(O)cc1)C(=O)O,367.06707,[M-H]-,20.0,test,COC(=O)C(O)(CC(=O)O)C(OC(=O)/C=C/c1ccc(O)cc1)C(=O)O +517036,COC(=O)C(O)(CC(=O)O)C(OC(=O)/C=C/c1ccc(O)cc1)C(=O)O,367.06707,[M-H]-,60.0,test,COC(=O)C(O)(CC(=O)O)C(OC(=O)/C=C/c1ccc(O)cc1)C(=O)O +517037,COC(=O)C(O)(CC(=O)O)C(OC(=O)/C=C/c1ccc(O)cc1)C(=O)O,367.06707,[M-H]-,15.0,test,COC(=O)C(O)(CC(=O)O)C(OC(=O)/C=C/c1ccc(O)cc1)C(=O)O +517038,COC(=O)C(O)(CC(=O)O)C(OC(=O)/C=C/c1ccc(O)cc1)C(=O)O,367.06707,[M-H]-,20.0,test,COC(=O)C(O)(CC(=O)O)C(OC(=O)/C=C/c1ccc(O)cc1)C(=O)O +517039,COC(=O)C(O)(CC(=O)O)C(OC(=O)/C=C/c1ccc(O)cc1)C(=O)O,386.10817,[M+NH4]+,20.0,test,COC(=O)C(O)(CC(=O)O)C(OC(=O)/C=C/c1ccc(O)cc1)C(=O)O +517040,COC(=O)C(O)(CC(=O)O)C(OC(=O)/C=C/c1ccc(O)cc1)C(=O)O,386.10817,[M+NH4]+,20.0,test,COC(=O)C(O)(CC(=O)O)C(OC(=O)/C=C/c1ccc(O)cc1)C(=O)O +517041,COC(=O)C(O)(CC(=O)O)C(OC(=O)/C=C/c1ccc(O)cc1)C(=O)O,386.10817,[M+NH4]+,60.0,test,COC(=O)C(O)(CC(=O)O)C(OC(=O)/C=C/c1ccc(O)cc1)C(=O)O +517042,COC(=O)C(O)(CC(=O)O)C(OC(=O)/C=C/c1ccc(O)cc1)C(=O)O,386.10817,[M+NH4]+,15.0,test,COC(=O)C(O)(CC(=O)O)C(OC(=O)/C=C/c1ccc(O)cc1)C(=O)O +517043,COC(=O)C(O)(CC(=O)O)C(OC(=O)/C=C/c1ccc(O)cc1)C(=O)O,386.10817,[M+NH4]+,20.0,test,COC(=O)C(O)(CC(=O)O)C(OC(=O)/C=C/c1ccc(O)cc1)C(=O)O +517044,O=S(=O)(Cc1ccc(F)cc1)N1CCCC(Oc2ncc(Br)cn2)C1,430.02308,[M+H]+,20.0,test,O=S(=O)(Cc1ccc(F)cc1)N1CCCC(Oc2ncc(Br)cn2)C1 +517045,O=S(=O)(Cc1ccc(F)cc1)N1CCCC(Oc2ncc(Br)cn2)C1,430.02308,[M+H]+,20.0,test,O=S(=O)(Cc1ccc(F)cc1)N1CCCC(Oc2ncc(Br)cn2)C1 +517046,O=S(=O)(Cc1ccc(F)cc1)N1CCCC(Oc2ncc(Br)cn2)C1,430.02308,[M+H]+,60.0,test,O=S(=O)(Cc1ccc(F)cc1)N1CCCC(Oc2ncc(Br)cn2)C1 +517047,O=S(=O)(Cc1ccc(F)cc1)N1CCCC(Oc2ncc(Br)cn2)C1,430.02308,[M+H]+,15.0,test,O=S(=O)(Cc1ccc(F)cc1)N1CCCC(Oc2ncc(Br)cn2)C1 +517048,O=S(=O)(Cc1ccc(F)cc1)N1CCCC(Oc2ncc(Br)cn2)C1,430.02308,[M+H]+,20.0,test,O=S(=O)(Cc1ccc(F)cc1)N1CCCC(Oc2ncc(Br)cn2)C1 +517049,Clc1cccc(N2CCN(Cc3ccncc3)CC2)c1Cl,322.08723,[M+H]+,20.0,test,Clc1cccc(N2CCN(Cc3ccncc3)CC2)c1Cl +517050,Clc1cccc(N2CCN(Cc3ccncc3)CC2)c1Cl,322.08723,[M+H]+,20.0,test,Clc1cccc(N2CCN(Cc3ccncc3)CC2)c1Cl +517051,Clc1cccc(N2CCN(Cc3ccncc3)CC2)c1Cl,322.08723,[M+H]+,45.0,test,Clc1cccc(N2CCN(Cc3ccncc3)CC2)c1Cl +517052,Clc1cccc(N2CCN(Cc3ccncc3)CC2)c1Cl,322.08723,[M+H]+,60.0,test,Clc1cccc(N2CCN(Cc3ccncc3)CC2)c1Cl +517053,Clc1cccc(N2CCN(Cc3ccncc3)CC2)c1Cl,322.08723,[M+H]+,20.0,test,Clc1cccc(N2CCN(Cc3ccncc3)CC2)c1Cl +517054,Clc1cccc(N2CCN(Cc3ccncc3)CC2)c1Cl,322.08723,[M+H]+,60.0,test,Clc1cccc(N2CCN(Cc3ccncc3)CC2)c1Cl +517055,Clc1cccc(N2CCN(Cc3ccncc3)CC2)c1Cl,322.08723,[M+H]+,45.0,test,Clc1cccc(N2CCN(Cc3ccncc3)CC2)c1Cl +517056,Clc1cccc(N2CCN(Cc3ccncc3)CC2)c1Cl,322.08723,[M+H]+,20.0,test,Clc1cccc(N2CCN(Cc3ccncc3)CC2)c1Cl +517057,O=C(CSCc1c(Cl)cccc1Cl)NCCSCc1ccco1,390.01505,[M+H]+,20.0,test,O=C(CSCc1c(Cl)cccc1Cl)NCCSCc1ccco1 +517058,O=C(CSCc1c(Cl)cccc1Cl)NCCSCc1ccco1,390.01505,[M+H]+,20.0,test,O=C(CSCc1c(Cl)cccc1Cl)NCCSCc1ccco1 +517059,O=C(CSCc1c(Cl)cccc1Cl)NCCSCc1ccco1,390.01505,[M+H]+,60.0,test,O=C(CSCc1c(Cl)cccc1Cl)NCCSCc1ccco1 +517060,O=C(CSCc1c(Cl)cccc1Cl)NCCSCc1ccco1,390.01505,[M+H]+,15.0,test,O=C(CSCc1c(Cl)cccc1Cl)NCCSCc1ccco1 +517061,O=C(CSCc1c(Cl)cccc1Cl)NCCSCc1ccco1,390.01505,[M+H]+,20.0,test,O=C(CSCc1c(Cl)cccc1Cl)NCCSCc1ccco1 +517062,CCCCc1ccc(-n2nc3cc(N)c(Cl)cc3n2)cc1,301.12145,[M+H]+,20.0,test,CCCCc1ccc(-n2nc3cc(N)c(Cl)cc3n2)cc1 +517063,CCCCc1ccc(-n2nc3cc(N)c(Cl)cc3n2)cc1,301.12145,[M+H]+,20.0,test,CCCCc1ccc(-n2nc3cc(N)c(Cl)cc3n2)cc1 +517064,CCCCc1ccc(-n2nc3cc(N)c(Cl)cc3n2)cc1,301.12145,[M+H]+,45.0,test,CCCCc1ccc(-n2nc3cc(N)c(Cl)cc3n2)cc1 +517065,CCCCc1ccc(-n2nc3cc(N)c(Cl)cc3n2)cc1,301.12145,[M+H]+,60.0,test,CCCCc1ccc(-n2nc3cc(N)c(Cl)cc3n2)cc1 +517066,CCCCc1ccc(-n2nc3cc(N)c(Cl)cc3n2)cc1,301.12145,[M+H]+,20.0,test,CCCCc1ccc(-n2nc3cc(N)c(Cl)cc3n2)cc1 +517067,Cc1cc(N(C)C)n2nc(-c3ccc(Cl)cc3)c(C)c2n1,301.12145,[M+H]+,20.0,test,Cc1cc(N(C)C)n2nc(-c3ccc(Cl)cc3)c(C)c2n1 +517068,Cc1cc(N(C)C)n2nc(-c3ccc(Cl)cc3)c(C)c2n1,301.12145,[M+H]+,20.0,test,Cc1cc(N(C)C)n2nc(-c3ccc(Cl)cc3)c(C)c2n1 +517069,Cc1cc(N(C)C)n2nc(-c3ccc(Cl)cc3)c(C)c2n1,301.12145,[M+H]+,45.0,test,Cc1cc(N(C)C)n2nc(-c3ccc(Cl)cc3)c(C)c2n1 +517070,Cc1cc(N(C)C)n2nc(-c3ccc(Cl)cc3)c(C)c2n1,301.12145,[M+H]+,60.0,test,Cc1cc(N(C)C)n2nc(-c3ccc(Cl)cc3)c(C)c2n1 +517071,Cc1cc(N(C)C)n2nc(-c3ccc(Cl)cc3)c(C)c2n1,301.12145,[M+H]+,20.0,test,Cc1cc(N(C)C)n2nc(-c3ccc(Cl)cc3)c(C)c2n1 +517072,Cc1cc(N(C)C)n2nc(-c3ccc(Cl)cc3)c(C)c2n1,301.12145,[M+H]+,60.0,test,Cc1cc(N(C)C)n2nc(-c3ccc(Cl)cc3)c(C)c2n1 +517073,Cc1cc(N(C)C)n2nc(-c3ccc(Cl)cc3)c(C)c2n1,301.12145,[M+H]+,45.0,test,Cc1cc(N(C)C)n2nc(-c3ccc(Cl)cc3)c(C)c2n1 +517074,Cc1cc(N(C)C)n2nc(-c3ccc(Cl)cc3)c(C)c2n1,301.12145,[M+H]+,20.0,test,Cc1cc(N(C)C)n2nc(-c3ccc(Cl)cc3)c(C)c2n1 +517075,Clc1cnccc1N1CCC2CN(c3ccccn3)CC21,301.12145,[M+H]+,20.0,test,Clc1cnccc1N1CCC2CN(c3ccccn3)CC21 +517076,Clc1cnccc1N1CCC2CN(c3ccccn3)CC21,301.12145,[M+H]+,20.0,test,Clc1cnccc1N1CCC2CN(c3ccccn3)CC21 +517077,Clc1cnccc1N1CCC2CN(c3ccccn3)CC21,301.12145,[M+H]+,45.0,test,Clc1cnccc1N1CCC2CN(c3ccccn3)CC21 +517078,Clc1cnccc1N1CCC2CN(c3ccccn3)CC21,301.12145,[M+H]+,60.0,test,Clc1cnccc1N1CCC2CN(c3ccccn3)CC21 +517079,Clc1cnccc1N1CCC2CN(c3ccccn3)CC21,301.12145,[M+H]+,20.0,test,Clc1cnccc1N1CCC2CN(c3ccccn3)CC21 +517080,Clc1cnccc1N1CCC2CN(c3ccccn3)CC21,301.12145,[M+H]+,60.0,test,Clc1cnccc1N1CCC2CN(c3ccccn3)CC21 +517081,Clc1cnccc1N1CCC2CN(c3ccccn3)CC21,301.12145,[M+H]+,45.0,test,Clc1cnccc1N1CCC2CN(c3ccccn3)CC21 +517082,Clc1cnccc1N1CCC2CN(c3ccccn3)CC21,301.12145,[M+H]+,20.0,test,Clc1cnccc1N1CCC2CN(c3ccccn3)CC21 +517083,COc1ncnc(N2CCN(C(=O)c3c(Cl)ccc(O)c3)CC2)c1,347.09164,[M-H]-,20.0,test,COc1cc(N2CCN(C(=O)c3cc(O)ccc3Cl)CC2)ncn1 +517084,COc1ncnc(N2CCN(C(=O)c3c(Cl)ccc(O)c3)CC2)c1,347.09164,[M-H]-,20.0,test,COc1cc(N2CCN(C(=O)c3cc(O)ccc3Cl)CC2)ncn1 +517085,COc1ncnc(N2CCN(C(=O)c3c(Cl)ccc(O)c3)CC2)c1,347.09164,[M-H]-,60.0,test,COc1cc(N2CCN(C(=O)c3cc(O)ccc3Cl)CC2)ncn1 +517086,COc1ncnc(N2CCN(C(=O)c3c(Cl)ccc(O)c3)CC2)c1,347.09164,[M-H]-,20.0,test,COc1cc(N2CCN(C(=O)c3cc(O)ccc3Cl)CC2)ncn1 +517087,COc1ncnc(N2CCN(C(=O)c3c(Cl)ccc(O)c3)CC2)c1,347.09164,[M-H]-,45.0,test,COc1cc(N2CCN(C(=O)c3cc(O)ccc3Cl)CC2)ncn1 +517088,COc1ncnc(N2CCN(C(=O)c3c(Cl)ccc(O)c3)CC2)c1,347.09164,[M-H]-,60.0,test,COc1cc(N2CCN(C(=O)c3cc(O)ccc3Cl)CC2)ncn1 +517089,COc1ncnc(N2CCN(C(=O)c3c(Cl)ccc(O)c3)CC2)c1,347.09164,[M-H]-,20.0,test,COc1cc(N2CCN(C(=O)c3cc(O)ccc3Cl)CC2)ncn1 +517090,COc1ncnc(N2CCN(C(=O)c3c(Cl)ccc(O)c3)CC2)c1,347.09164,[M-H]-,45.0,test,COc1cc(N2CCN(C(=O)c3cc(O)ccc3Cl)CC2)ncn1 +517091,COCC(=O)N1CCc2c1ccc(NC(=O)Cn1cc(Cl)cn1)c2,347.09164,[M-H]-,20.0,test,COCC(=O)N1CCc2cc(NC(=O)Cn3cc(Cl)cn3)ccc21 +517092,COCC(=O)N1CCc2c1ccc(NC(=O)Cn1cc(Cl)cn1)c2,347.09164,[M-H]-,20.0,test,COCC(=O)N1CCc2cc(NC(=O)Cn3cc(Cl)cn3)ccc21 +517093,COCC(=O)N1CCc2c1ccc(NC(=O)Cn1cc(Cl)cn1)c2,347.09164,[M-H]-,60.0,test,COCC(=O)N1CCc2cc(NC(=O)Cn3cc(Cl)cn3)ccc21 +517094,COCC(=O)N1CCc2c1ccc(NC(=O)Cn1cc(Cl)cn1)c2,347.09164,[M-H]-,20.0,test,COCC(=O)N1CCc2cc(NC(=O)Cn3cc(Cl)cn3)ccc21 +517095,COCC(=O)N1CCc2c1ccc(NC(=O)Cn1cc(Cl)cn1)c2,347.09164,[M-H]-,45.0,test,COCC(=O)N1CCc2cc(NC(=O)Cn3cc(Cl)cn3)ccc21 +517096,COCC(=O)N1CCc2c1ccc(NC(=O)Cn1cc(Cl)cn1)c2,383.06832,[M+Cl]-,20.0,test,COCC(=O)N1CCc2cc(NC(=O)Cn3cc(Cl)cn3)ccc21 +517097,COCC(=O)N1CCc2c1ccc(NC(=O)Cn1cc(Cl)cn1)c2,383.06832,[M+Cl]-,20.0,test,COCC(=O)N1CCc2cc(NC(=O)Cn3cc(Cl)cn3)ccc21 +517098,COCC(=O)N1CCc2c1ccc(NC(=O)Cn1cc(Cl)cn1)c2,383.06832,[M+Cl]-,60.0,test,COCC(=O)N1CCc2cc(NC(=O)Cn3cc(Cl)cn3)ccc21 +517099,COCC(=O)N1CCc2c1ccc(NC(=O)Cn1cc(Cl)cn1)c2,383.06832,[M+Cl]-,15.0,test,COCC(=O)N1CCc2cc(NC(=O)Cn3cc(Cl)cn3)ccc21 +517100,COCC(=O)N1CCc2c1ccc(NC(=O)Cn1cc(Cl)cn1)c2,383.06832,[M+Cl]-,20.0,test,COCC(=O)N1CCc2cc(NC(=O)Cn3cc(Cl)cn3)ccc21 +517101,O=C(NC1CCC(C(=O)O)CC1)c1cnnn1-c1ccccc1Cl,347.09164,[M-H]-,20.0,test,O=C(NC1CCC(C(=O)O)CC1)c1cnnn1-c1ccccc1Cl +517102,O=C(NC1CCC(C(=O)O)CC1)c1cnnn1-c1ccccc1Cl,347.09164,[M-H]-,20.0,test,O=C(NC1CCC(C(=O)O)CC1)c1cnnn1-c1ccccc1Cl +517103,O=C(NC1CCC(C(=O)O)CC1)c1cnnn1-c1ccccc1Cl,347.09164,[M-H]-,60.0,test,O=C(NC1CCC(C(=O)O)CC1)c1cnnn1-c1ccccc1Cl +517104,O=C(NC1CCC(C(=O)O)CC1)c1cnnn1-c1ccccc1Cl,347.09164,[M-H]-,30.0,test,O=C(NC1CCC(C(=O)O)CC1)c1cnnn1-c1ccccc1Cl +517105,O=C(NC1CCC(C(=O)O)CC1)c1cnnn1-c1ccccc1Cl,347.09164,[M-H]-,20.0,test,O=C(NC1CCC(C(=O)O)CC1)c1cnnn1-c1ccccc1Cl +517106,O=C(NC1CCC(C(=O)O)CC1)c1cnnn1-c1ccccc1Cl,347.09164,[M-H]-,60.0,test,O=C(NC1CCC(C(=O)O)CC1)c1cnnn1-c1ccccc1Cl +517107,O=C(NC1CCC(C(=O)O)CC1)c1cnnn1-c1ccccc1Cl,347.09164,[M-H]-,30.0,test,O=C(NC1CCC(C(=O)O)CC1)c1cnnn1-c1ccccc1Cl +517108,O=C(NC1CCC(C(=O)O)CC1)c1cnnn1-c1ccccc1Cl,347.09164,[M-H]-,20.0,test,O=C(NC1CCC(C(=O)O)CC1)c1cnnn1-c1ccccc1Cl +517109,COc1c(Cl)ccc(C(=O)NC2CCN(c3cc(=O)[nH]cn3)C2)c1,347.09164,[M-H]-,20.0,test,COc1cc(C(=O)NC2CCN(c3cc(=O)[nH]cn3)C2)ccc1Cl +517110,COc1c(Cl)ccc(C(=O)NC2CCN(c3cc(=O)[nH]cn3)C2)c1,347.09164,[M-H]-,20.0,test,COc1cc(C(=O)NC2CCN(c3cc(=O)[nH]cn3)C2)ccc1Cl +517111,COc1c(Cl)ccc(C(=O)NC2CCN(c3cc(=O)[nH]cn3)C2)c1,347.09164,[M-H]-,60.0,test,COc1cc(C(=O)NC2CCN(c3cc(=O)[nH]cn3)C2)ccc1Cl +517112,COc1c(Cl)ccc(C(=O)NC2CCN(c3cc(=O)[nH]cn3)C2)c1,347.09164,[M-H]-,20.0,test,COc1cc(C(=O)NC2CCN(c3cc(=O)[nH]cn3)C2)ccc1Cl +517113,COc1c(Cl)ccc(C(=O)NC2CCN(c3cc(=O)[nH]cn3)C2)c1,347.09164,[M-H]-,45.0,test,COc1cc(C(=O)NC2CCN(c3cc(=O)[nH]cn3)C2)ccc1Cl +517114,O=C(NC1CCC(C(=O)O)CC1)c1cnnn1-c1ccccc1Cl,349.10619,[M+H]+,20.0,test,O=C(NC1CCC(C(=O)O)CC1)c1cnnn1-c1ccccc1Cl +517115,O=C(NC1CCC(C(=O)O)CC1)c1cnnn1-c1ccccc1Cl,349.10619,[M+H]+,20.0,test,O=C(NC1CCC(C(=O)O)CC1)c1cnnn1-c1ccccc1Cl +517116,O=C(NC1CCC(C(=O)O)CC1)c1cnnn1-c1ccccc1Cl,349.10619,[M+H]+,60.0,test,O=C(NC1CCC(C(=O)O)CC1)c1cnnn1-c1ccccc1Cl +517117,O=C(NC1CCC(C(=O)O)CC1)c1cnnn1-c1ccccc1Cl,349.10619,[M+H]+,20.0,test,O=C(NC1CCC(C(=O)O)CC1)c1cnnn1-c1ccccc1Cl +517118,O=C(NC1CCC(C(=O)O)CC1)c1cnnn1-c1ccccc1Cl,349.10619,[M+H]+,45.0,test,O=C(NC1CCC(C(=O)O)CC1)c1cnnn1-c1ccccc1Cl +517119,COc1ncnc(N2CCN(C(=O)c3c(Cl)ccc(O)c3)CC2)c1,349.10619,[M+H]+,20.0,test,COc1cc(N2CCN(C(=O)c3cc(O)ccc3Cl)CC2)ncn1 +517120,COc1ncnc(N2CCN(C(=O)c3c(Cl)ccc(O)c3)CC2)c1,349.10619,[M+H]+,20.0,test,COc1cc(N2CCN(C(=O)c3cc(O)ccc3Cl)CC2)ncn1 +517121,COc1ncnc(N2CCN(C(=O)c3c(Cl)ccc(O)c3)CC2)c1,349.10619,[M+H]+,60.0,test,COc1cc(N2CCN(C(=O)c3cc(O)ccc3Cl)CC2)ncn1 +517122,COc1ncnc(N2CCN(C(=O)c3c(Cl)ccc(O)c3)CC2)c1,349.10619,[M+H]+,15.0,test,COc1cc(N2CCN(C(=O)c3cc(O)ccc3Cl)CC2)ncn1 +517123,COc1ncnc(N2CCN(C(=O)c3c(Cl)ccc(O)c3)CC2)c1,349.10619,[M+H]+,20.0,test,COc1cc(N2CCN(C(=O)c3cc(O)ccc3Cl)CC2)ncn1 +517124,COc1ncnc(N2CCN(C(=O)c3c(Cl)ccc(O)c3)CC2)c1,349.10619,[M+H]+,45.0,test,COc1cc(N2CCN(C(=O)c3cc(O)ccc3Cl)CC2)ncn1 +517125,COc1ncnc(N2CCN(C(=O)c3c(Cl)ccc(O)c3)CC2)c1,349.10619,[M+H]+,60.0,test,COc1cc(N2CCN(C(=O)c3cc(O)ccc3Cl)CC2)ncn1 +517126,COc1ncnc(N2CCN(C(=O)c3c(Cl)ccc(O)c3)CC2)c1,349.10619,[M+H]+,20.0,test,COc1cc(N2CCN(C(=O)c3cc(O)ccc3Cl)CC2)ncn1 +517127,COCC(=O)N1CCc2c1ccc(NC(=O)Cn1cc(Cl)cn1)c2,349.10619,[M+H]+,20.0,test,COCC(=O)N1CCc2cc(NC(=O)Cn3cc(Cl)cn3)ccc21 +517128,COCC(=O)N1CCc2c1ccc(NC(=O)Cn1cc(Cl)cn1)c2,349.10619,[M+H]+,20.0,test,COCC(=O)N1CCc2cc(NC(=O)Cn3cc(Cl)cn3)ccc21 +517129,COCC(=O)N1CCc2c1ccc(NC(=O)Cn1cc(Cl)cn1)c2,349.10619,[M+H]+,60.0,test,COCC(=O)N1CCc2cc(NC(=O)Cn3cc(Cl)cn3)ccc21 +517130,COCC(=O)N1CCc2c1ccc(NC(=O)Cn1cc(Cl)cn1)c2,349.10619,[M+H]+,30.0,test,COCC(=O)N1CCc2cc(NC(=O)Cn3cc(Cl)cn3)ccc21 +517131,COCC(=O)N1CCc2c1ccc(NC(=O)Cn1cc(Cl)cn1)c2,349.10619,[M+H]+,20.0,test,COCC(=O)N1CCc2cc(NC(=O)Cn3cc(Cl)cn3)ccc21 +517132,COc1c(Cl)ccc(C(=O)NC2CCN(c3cc(=O)[nH]cn3)C2)c1,349.10619,[M+H]+,20.0,test,COc1cc(C(=O)NC2CCN(c3cc(=O)[nH]cn3)C2)ccc1Cl +517133,COc1c(Cl)ccc(C(=O)NC2CCN(c3cc(=O)[nH]cn3)C2)c1,349.10619,[M+H]+,20.0,test,COc1cc(C(=O)NC2CCN(c3cc(=O)[nH]cn3)C2)ccc1Cl +517134,COc1c(Cl)ccc(C(=O)NC2CCN(c3cc(=O)[nH]cn3)C2)c1,349.10619,[M+H]+,60.0,test,COc1cc(C(=O)NC2CCN(c3cc(=O)[nH]cn3)C2)ccc1Cl +517135,COc1c(Cl)ccc(C(=O)NC2CCN(c3cc(=O)[nH]cn3)C2)c1,349.10619,[M+H]+,30.0,test,COc1cc(C(=O)NC2CCN(c3cc(=O)[nH]cn3)C2)ccc1Cl +517136,COc1c(Cl)ccc(C(=O)NC2CCN(c3cc(=O)[nH]cn3)C2)c1,349.10619,[M+H]+,20.0,test,COc1cc(C(=O)NC2CCN(c3cc(=O)[nH]cn3)C2)ccc1Cl +517137,COc1c(Cl)ccc(C(=O)NC2CCN(c3cc(=O)[nH]cn3)C2)c1,349.10619,[M+H]+,60.0,test,COc1cc(C(=O)NC2CCN(c3cc(=O)[nH]cn3)C2)ccc1Cl +517138,COc1c(Cl)ccc(C(=O)NC2CCN(c3cc(=O)[nH]cn3)C2)c1,349.10619,[M+H]+,30.0,test,COc1cc(C(=O)NC2CCN(c3cc(=O)[nH]cn3)C2)ccc1Cl +517139,COc1c(Cl)ccc(C(=O)NC2CCN(c3cc(=O)[nH]cn3)C2)c1,349.10619,[M+H]+,20.0,test,COc1cc(C(=O)NC2CCN(c3cc(=O)[nH]cn3)C2)ccc1Cl +517140,CC(C)n1c(Oc2ccccc2Cl)nc2c1c(=O)n(C)c(=O)n2C,349.10619,[M+H]+,20.0,test,CC(C)n1c(Oc2ccccc2Cl)nc2c1c(=O)n(C)c(=O)n2C +517141,CC(C)n1c(Oc2ccccc2Cl)nc2c1c(=O)n(C)c(=O)n2C,349.10619,[M+H]+,20.0,test,CC(C)n1c(Oc2ccccc2Cl)nc2c1c(=O)n(C)c(=O)n2C +517142,CC(C)n1c(Oc2ccccc2Cl)nc2c1c(=O)n(C)c(=O)n2C,349.10619,[M+H]+,60.0,test,CC(C)n1c(Oc2ccccc2Cl)nc2c1c(=O)n(C)c(=O)n2C +517143,CC(C)n1c(Oc2ccccc2Cl)nc2c1c(=O)n(C)c(=O)n2C,349.10619,[M+H]+,30.0,test,CC(C)n1c(Oc2ccccc2Cl)nc2c1c(=O)n(C)c(=O)n2C +517144,CC(C)n1c(Oc2ccccc2Cl)nc2c1c(=O)n(C)c(=O)n2C,349.10619,[M+H]+,20.0,test,CC(C)n1c(Oc2ccccc2Cl)nc2c1c(=O)n(C)c(=O)n2C +517145,Cc1cc(OCC(=O)NCCNC(=O)c2cnccn2)ccc1Cl,347.09164,[M-H]-,20.0,test,Cc1cc(OCC(=O)NCCNC(=O)c2cnccn2)ccc1Cl +517146,Cc1cc(OCC(=O)NCCNC(=O)c2cnccn2)ccc1Cl,347.09164,[M-H]-,20.0,test,Cc1cc(OCC(=O)NCCNC(=O)c2cnccn2)ccc1Cl +517147,Cc1cc(OCC(=O)NCCNC(=O)c2cnccn2)ccc1Cl,347.09164,[M-H]-,60.0,test,Cc1cc(OCC(=O)NCCNC(=O)c2cnccn2)ccc1Cl +517148,Cc1cc(OCC(=O)NCCNC(=O)c2cnccn2)ccc1Cl,347.09164,[M-H]-,30.0,test,Cc1cc(OCC(=O)NCCNC(=O)c2cnccn2)ccc1Cl +517149,Cc1cc(OCC(=O)NCCNC(=O)c2cnccn2)ccc1Cl,347.09164,[M-H]-,20.0,test,Cc1cc(OCC(=O)NCCNC(=O)c2cnccn2)ccc1Cl +517150,Cc1cc(OCC(=O)NCCNC(=O)c2cnccn2)ccc1Cl,393.09712,[M+FA]-,20.0,test,Cc1cc(OCC(=O)NCCNC(=O)c2cnccn2)ccc1Cl +517151,Cc1cc(OCC(=O)NCCNC(=O)c2cnccn2)ccc1Cl,393.09712,[M+FA]-,20.0,test,Cc1cc(OCC(=O)NCCNC(=O)c2cnccn2)ccc1Cl +517152,Cc1cc(OCC(=O)NCCNC(=O)c2cnccn2)ccc1Cl,393.09712,[M+FA]-,60.0,test,Cc1cc(OCC(=O)NCCNC(=O)c2cnccn2)ccc1Cl +517153,Cc1cc(OCC(=O)NCCNC(=O)c2cnccn2)ccc1Cl,393.09712,[M+FA]-,15.0,test,Cc1cc(OCC(=O)NCCNC(=O)c2cnccn2)ccc1Cl +517154,Cc1cc(OCC(=O)NCCNC(=O)c2cnccn2)ccc1Cl,393.09712,[M+FA]-,20.0,test,Cc1cc(OCC(=O)NCCNC(=O)c2cnccn2)ccc1Cl +517155,Cc1cc(OCC(=O)NCCNC(=O)c2cnccn2)ccc1Cl,349.10619,[M+H]+,20.0,test,Cc1cc(OCC(=O)NCCNC(=O)c2cnccn2)ccc1Cl +517156,Cc1cc(OCC(=O)NCCNC(=O)c2cnccn2)ccc1Cl,349.10619,[M+H]+,20.0,test,Cc1cc(OCC(=O)NCCNC(=O)c2cnccn2)ccc1Cl +517157,Cc1cc(OCC(=O)NCCNC(=O)c2cnccn2)ccc1Cl,349.10619,[M+H]+,60.0,test,Cc1cc(OCC(=O)NCCNC(=O)c2cnccn2)ccc1Cl +517158,Cc1cc(OCC(=O)NCCNC(=O)c2cnccn2)ccc1Cl,349.10619,[M+H]+,30.0,test,Cc1cc(OCC(=O)NCCNC(=O)c2cnccn2)ccc1Cl +517159,Cc1cc(OCC(=O)NCCNC(=O)c2cnccn2)ccc1Cl,349.10619,[M+H]+,20.0,test,Cc1cc(OCC(=O)NCCNC(=O)c2cnccn2)ccc1Cl +517160,Cc1cc(OCC(=O)NCCNC(=O)c2cnccn2)ccc1Cl,349.10619,[M+H]+,30.0,test,Cc1cc(OCC(=O)NCCNC(=O)c2cnccn2)ccc1Cl +517161,Cc1cc(OCC(=O)NCCNC(=O)c2cnccn2)ccc1Cl,349.10619,[M+H]+,20.0,test,Cc1cc(OCC(=O)NCCNC(=O)c2cnccn2)ccc1Cl +517162,Cc1cc(OCC(=O)NCCNC(=O)c2cnccn2)ccc1Cl,349.10619,[M+H]+,60.0,test,Cc1cc(OCC(=O)NCCNC(=O)c2cnccn2)ccc1Cl +517163,CC(C)n1c(Oc2ccccc2Cl)nc2c1c(=O)n(C)c(=O)n2C,349.10619,[M+H]+,20.0,test,CC(C)n1c(Oc2ccccc2Cl)nc2c1c(=O)n(C)c(=O)n2C +517164,CC(C)n1c(Oc2ccccc2Cl)nc2c1c(=O)n(C)c(=O)n2C,349.10619,[M+H]+,20.0,test,CC(C)n1c(Oc2ccccc2Cl)nc2c1c(=O)n(C)c(=O)n2C +517165,CC(C)n1c(Oc2ccccc2Cl)nc2c1c(=O)n(C)c(=O)n2C,349.10619,[M+H]+,30.0,test,CC(C)n1c(Oc2ccccc2Cl)nc2c1c(=O)n(C)c(=O)n2C +517166,CC(C)n1c(Oc2ccccc2Cl)nc2c1c(=O)n(C)c(=O)n2C,349.10619,[M+H]+,60.0,test,CC(C)n1c(Oc2ccccc2Cl)nc2c1c(=O)n(C)c(=O)n2C +517167,CC(C)n1c(Oc2ccccc2Cl)nc2c1c(=O)n(C)c(=O)n2C,349.10619,[M+H]+,20.0,test,CC(C)n1c(Oc2ccccc2Cl)nc2c1c(=O)n(C)c(=O)n2C +517168,COC(F)(C(=O)Nc1c(C#N)c(C)c(C(=O)N2CCCCC2)s1)C(F)(F)F,406.0854,[M-H]-,20.0,test,COC(F)(C(=O)Nc1sc(C(=O)N2CCCCC2)c(C)c1C#N)C(F)(F)F +517169,COC(F)(C(=O)Nc1c(C#N)c(C)c(C(=O)N2CCCCC2)s1)C(F)(F)F,406.0854,[M-H]-,20.0,test,COC(F)(C(=O)Nc1sc(C(=O)N2CCCCC2)c(C)c1C#N)C(F)(F)F +517170,COC(F)(C(=O)Nc1c(C#N)c(C)c(C(=O)N2CCCCC2)s1)C(F)(F)F,406.0854,[M-H]-,60.0,test,COC(F)(C(=O)Nc1sc(C(=O)N2CCCCC2)c(C)c1C#N)C(F)(F)F +517171,COC(F)(C(=O)Nc1c(C#N)c(C)c(C(=O)N2CCCCC2)s1)C(F)(F)F,406.0854,[M-H]-,20.0,test,COC(F)(C(=O)Nc1sc(C(=O)N2CCCCC2)c(C)c1C#N)C(F)(F)F +517172,COC(F)(C(=O)Nc1c(C#N)c(C)c(C(=O)N2CCCCC2)s1)C(F)(F)F,406.0854,[M-H]-,45.0,test,COC(F)(C(=O)Nc1sc(C(=O)N2CCCCC2)c(C)c1C#N)C(F)(F)F +517173,COC(F)(C(=O)Nc1c(C#N)c(C)c(C(=O)N2CCCCC2)s1)C(F)(F)F,406.0854,[M-H]-,60.0,test,COC(F)(C(=O)Nc1sc(C(=O)N2CCCCC2)c(C)c1C#N)C(F)(F)F +517174,COC(F)(C(=O)Nc1c(C#N)c(C)c(C(=O)N2CCCCC2)s1)C(F)(F)F,406.0854,[M-H]-,20.0,test,COC(F)(C(=O)Nc1sc(C(=O)N2CCCCC2)c(C)c1C#N)C(F)(F)F +517175,COC(F)(C(=O)Nc1c(C#N)c(C)c(C(=O)N2CCCCC2)s1)C(F)(F)F,406.0854,[M-H]-,45.0,test,COC(F)(C(=O)Nc1sc(C(=O)N2CCCCC2)c(C)c1C#N)C(F)(F)F +517176,COC(F)(C(=O)Nc1c(C#N)c(C)c(C(=O)N2CCCCC2)s1)C(F)(F)F,408.09995,[M+H]+,20.0,test,COC(F)(C(=O)Nc1sc(C(=O)N2CCCCC2)c(C)c1C#N)C(F)(F)F +517177,COC(F)(C(=O)Nc1c(C#N)c(C)c(C(=O)N2CCCCC2)s1)C(F)(F)F,408.09995,[M+H]+,20.0,test,COC(F)(C(=O)Nc1sc(C(=O)N2CCCCC2)c(C)c1C#N)C(F)(F)F +517178,COC(F)(C(=O)Nc1c(C#N)c(C)c(C(=O)N2CCCCC2)s1)C(F)(F)F,408.09995,[M+H]+,60.0,test,COC(F)(C(=O)Nc1sc(C(=O)N2CCCCC2)c(C)c1C#N)C(F)(F)F +517179,COC(F)(C(=O)Nc1c(C#N)c(C)c(C(=O)N2CCCCC2)s1)C(F)(F)F,408.09995,[M+H]+,30.0,test,COC(F)(C(=O)Nc1sc(C(=O)N2CCCCC2)c(C)c1C#N)C(F)(F)F +517180,COC(F)(C(=O)Nc1c(C#N)c(C)c(C(=O)N2CCCCC2)s1)C(F)(F)F,408.09995,[M+H]+,20.0,test,COC(F)(C(=O)Nc1sc(C(=O)N2CCCCC2)c(C)c1C#N)C(F)(F)F +517181,COc1c(F)cc(C(C)NC(=O)c2c[nH]c(=O)cc2OC)cc1,319.10996,[M-H]-,20.0,test,COc1ccc(C(C)NC(=O)c2c[nH]c(=O)cc2OC)cc1F +517182,COc1c(F)cc(C(C)NC(=O)c2c[nH]c(=O)cc2OC)cc1,319.10996,[M-H]-,20.0,test,COc1ccc(C(C)NC(=O)c2c[nH]c(=O)cc2OC)cc1F +517183,COc1c(F)cc(C(C)NC(=O)c2c[nH]c(=O)cc2OC)cc1,319.10996,[M-H]-,60.0,test,COc1ccc(C(C)NC(=O)c2c[nH]c(=O)cc2OC)cc1F +517184,COc1c(F)cc(C(C)NC(=O)c2c[nH]c(=O)cc2OC)cc1,319.10996,[M-H]-,20.0,test,COc1ccc(C(C)NC(=O)c2c[nH]c(=O)cc2OC)cc1F +517185,COc1c(F)cc(C(C)NC(=O)c2c[nH]c(=O)cc2OC)cc1,319.10996,[M-H]-,45.0,test,COc1ccc(C(C)NC(=O)c2c[nH]c(=O)cc2OC)cc1F +517186,COc1c(F)cc(C(C)NC(=O)c2c[nH]c(=O)cc2OC)cc1,321.12451,[M+H]+,20.0,test,COc1ccc(C(C)NC(=O)c2c[nH]c(=O)cc2OC)cc1F +517187,COc1c(F)cc(C(C)NC(=O)c2c[nH]c(=O)cc2OC)cc1,321.12451,[M+H]+,20.0,test,COc1ccc(C(C)NC(=O)c2c[nH]c(=O)cc2OC)cc1F +517188,COc1c(F)cc(C(C)NC(=O)c2c[nH]c(=O)cc2OC)cc1,321.12451,[M+H]+,30.0,test,COc1ccc(C(C)NC(=O)c2c[nH]c(=O)cc2OC)cc1F +517189,COc1c(F)cc(C(C)NC(=O)c2c[nH]c(=O)cc2OC)cc1,321.12451,[M+H]+,60.0,test,COc1ccc(C(C)NC(=O)c2c[nH]c(=O)cc2OC)cc1F +517190,COc1c(F)cc(C(C)NC(=O)c2c[nH]c(=O)cc2OC)cc1,321.12451,[M+H]+,15.0,test,COc1ccc(C(C)NC(=O)c2c[nH]c(=O)cc2OC)cc1F +517191,COc1c(F)cc(C(C)NC(=O)c2c[nH]c(=O)cc2OC)cc1,321.12451,[M+H]+,20.0,test,COc1ccc(C(C)NC(=O)c2c[nH]c(=O)cc2OC)cc1F +517192,COc1c(F)cc(C(C)NC(=O)c2c[nH]c(=O)cc2OC)cc1,321.12451,[M+H]+,60.0,test,COc1ccc(C(C)NC(=O)c2c[nH]c(=O)cc2OC)cc1F +517193,COc1c(F)cc(C(C)NC(=O)c2c[nH]c(=O)cc2OC)cc1,321.12451,[M+H]+,20.0,test,COc1ccc(C(C)NC(=O)c2c[nH]c(=O)cc2OC)cc1F +517194,COC(=O)C1C(c2cc(F)ccc2)c2c(CC1(C)O)[nH][nH]c2=O,319.10996,[M-H]-,20.0,test,COC(=O)C1C(c2cccc(F)c2)c2c([nH][nH]c2=O)CC1(C)O +517195,COC(=O)C1C(c2cc(F)ccc2)c2c(CC1(C)O)[nH][nH]c2=O,319.10996,[M-H]-,20.0,test,COC(=O)C1C(c2cccc(F)c2)c2c([nH][nH]c2=O)CC1(C)O +517196,COC(=O)C1C(c2cc(F)ccc2)c2c(CC1(C)O)[nH][nH]c2=O,319.10996,[M-H]-,30.0,test,COC(=O)C1C(c2cccc(F)c2)c2c([nH][nH]c2=O)CC1(C)O +517197,COC(=O)C1C(c2cc(F)ccc2)c2c(CC1(C)O)[nH][nH]c2=O,319.10996,[M-H]-,60.0,test,COC(=O)C1C(c2cccc(F)c2)c2c([nH][nH]c2=O)CC1(C)O +517198,COC(=O)C1C(c2cc(F)ccc2)c2c(CC1(C)O)[nH][nH]c2=O,319.10996,[M-H]-,15.0,test,COC(=O)C1C(c2cccc(F)c2)c2c([nH][nH]c2=O)CC1(C)O +517199,COC(=O)C1C(c2cc(F)ccc2)c2c(CC1(C)O)[nH][nH]c2=O,319.10996,[M-H]-,20.0,test,COC(=O)C1C(c2cccc(F)c2)c2c([nH][nH]c2=O)CC1(C)O +517200,COC(=O)C1C(c2cc(F)ccc2)c2c(CC1(C)O)[nH][nH]c2=O,319.10996,[M-H]-,60.0,test,COC(=O)C1C(c2cccc(F)c2)c2c([nH][nH]c2=O)CC1(C)O +517201,COC(=O)C1C(c2cc(F)ccc2)c2c(CC1(C)O)[nH][nH]c2=O,319.10996,[M-H]-,20.0,test,COC(=O)C1C(c2cccc(F)c2)c2c([nH][nH]c2=O)CC1(C)O +517202,COC(=O)C1C(c2cc(F)ccc2)c2c(CC1(C)O)[nH][nH]c2=O,321.12451,[M+H]+,20.0,test,COC(=O)C1C(c2cccc(F)c2)c2c([nH][nH]c2=O)CC1(C)O +517203,COC(=O)C1C(c2cc(F)ccc2)c2c(CC1(C)O)[nH][nH]c2=O,321.12451,[M+H]+,20.0,test,COC(=O)C1C(c2cccc(F)c2)c2c([nH][nH]c2=O)CC1(C)O +517204,COC(=O)C1C(c2cc(F)ccc2)c2c(CC1(C)O)[nH][nH]c2=O,321.12451,[M+H]+,60.0,test,COC(=O)C1C(c2cccc(F)c2)c2c([nH][nH]c2=O)CC1(C)O +517205,COC(=O)C1C(c2cc(F)ccc2)c2c(CC1(C)O)[nH][nH]c2=O,321.12451,[M+H]+,30.0,test,COC(=O)C1C(c2cccc(F)c2)c2c([nH][nH]c2=O)CC1(C)O +517206,COC(=O)C1C(c2cc(F)ccc2)c2c(CC1(C)O)[nH][nH]c2=O,321.12451,[M+H]+,20.0,test,COC(=O)C1C(c2cccc(F)c2)c2c([nH][nH]c2=O)CC1(C)O +517207,COC(=O)C1C(c2cc(F)ccc2)c2c(CC1(C)O)[nH][nH]c2=O,321.12451,[M+H]+,60.0,test,COC(=O)C1C(c2cccc(F)c2)c2c([nH][nH]c2=O)CC1(C)O +517208,COC(=O)C1C(c2cc(F)ccc2)c2c(CC1(C)O)[nH][nH]c2=O,321.12451,[M+H]+,30.0,test,COC(=O)C1C(c2cccc(F)c2)c2c([nH][nH]c2=O)CC1(C)O +517209,COC(=O)C1C(c2cc(F)ccc2)c2c(CC1(C)O)[nH][nH]c2=O,321.12451,[M+H]+,20.0,test,COC(=O)C1C(c2cccc(F)c2)c2c([nH][nH]c2=O)CC1(C)O +517210,COc1cn(CC(=O)NCc2ccc(F)cc2)c(CO)cc1=O,319.10996,[M-H]-,20.0,test,COc1cn(CC(=O)NCc2ccc(F)cc2)c(CO)cc1=O +517211,COc1cn(CC(=O)NCc2ccc(F)cc2)c(CO)cc1=O,319.10996,[M-H]-,20.0,test,COc1cn(CC(=O)NCc2ccc(F)cc2)c(CO)cc1=O +517212,COc1cn(CC(=O)NCc2ccc(F)cc2)c(CO)cc1=O,319.10996,[M-H]-,60.0,test,COc1cn(CC(=O)NCc2ccc(F)cc2)c(CO)cc1=O +517213,COc1cn(CC(=O)NCc2ccc(F)cc2)c(CO)cc1=O,319.10996,[M-H]-,30.0,test,COc1cn(CC(=O)NCc2ccc(F)cc2)c(CO)cc1=O +517214,COc1cn(CC(=O)NCc2ccc(F)cc2)c(CO)cc1=O,319.10996,[M-H]-,20.0,test,COc1cn(CC(=O)NCc2ccc(F)cc2)c(CO)cc1=O +517215,COc1cn(CC(=O)NCc2ccc(F)cc2)c(CO)cc1=O,355.08664,[M+Cl]-,20.0,test,COc1cn(CC(=O)NCc2ccc(F)cc2)c(CO)cc1=O +517216,COc1cn(CC(=O)NCc2ccc(F)cc2)c(CO)cc1=O,355.08664,[M+Cl]-,20.0,test,COc1cn(CC(=O)NCc2ccc(F)cc2)c(CO)cc1=O +517217,COc1cn(CC(=O)NCc2ccc(F)cc2)c(CO)cc1=O,355.08664,[M+Cl]-,60.0,test,COc1cn(CC(=O)NCc2ccc(F)cc2)c(CO)cc1=O +517218,COc1cn(CC(=O)NCc2ccc(F)cc2)c(CO)cc1=O,355.08664,[M+Cl]-,15.0,test,COc1cn(CC(=O)NCc2ccc(F)cc2)c(CO)cc1=O +517219,COc1cn(CC(=O)NCc2ccc(F)cc2)c(CO)cc1=O,355.08664,[M+Cl]-,20.0,test,COc1cn(CC(=O)NCc2ccc(F)cc2)c(CO)cc1=O +517220,COc1cn(CC(=O)NCc2ccc(F)cc2)c(CO)cc1=O,365.11544,[M+FA]-,20.0,test,COc1cn(CC(=O)NCc2ccc(F)cc2)c(CO)cc1=O +517221,COc1cn(CC(=O)NCc2ccc(F)cc2)c(CO)cc1=O,365.11544,[M+FA]-,20.0,test,COc1cn(CC(=O)NCc2ccc(F)cc2)c(CO)cc1=O +517222,COc1cn(CC(=O)NCc2ccc(F)cc2)c(CO)cc1=O,365.11544,[M+FA]-,60.0,test,COc1cn(CC(=O)NCc2ccc(F)cc2)c(CO)cc1=O +517223,COc1cn(CC(=O)NCc2ccc(F)cc2)c(CO)cc1=O,365.11544,[M+FA]-,15.0,test,COc1cn(CC(=O)NCc2ccc(F)cc2)c(CO)cc1=O +517224,COc1cn(CC(=O)NCc2ccc(F)cc2)c(CO)cc1=O,365.11544,[M+FA]-,20.0,test,COc1cn(CC(=O)NCc2ccc(F)cc2)c(CO)cc1=O +517225,COC(=O)C1C(c2cccc(F)c2)c2c([nH][nH]c2=O)CC1(C)O,319.10996,[M-H]-,20.0,test,COC(=O)C1C(c2cccc(F)c2)c2c([nH][nH]c2=O)CC1(C)O +517226,COC(=O)C1C(c2cccc(F)c2)c2c([nH][nH]c2=O)CC1(C)O,319.10996,[M-H]-,20.0,test,COC(=O)C1C(c2cccc(F)c2)c2c([nH][nH]c2=O)CC1(C)O +517227,COC(=O)C1C(c2cccc(F)c2)c2c([nH][nH]c2=O)CC1(C)O,319.10996,[M-H]-,60.0,test,COC(=O)C1C(c2cccc(F)c2)c2c([nH][nH]c2=O)CC1(C)O +517228,COC(=O)C1C(c2cccc(F)c2)c2c([nH][nH]c2=O)CC1(C)O,319.10996,[M-H]-,30.0,test,COC(=O)C1C(c2cccc(F)c2)c2c([nH][nH]c2=O)CC1(C)O +517229,COC(=O)C1C(c2cccc(F)c2)c2c([nH][nH]c2=O)CC1(C)O,319.10996,[M-H]-,20.0,test,COC(=O)C1C(c2cccc(F)c2)c2c([nH][nH]c2=O)CC1(C)O +517230,COC(=O)C1C(c2cccc(F)c2)c2c([nH][nH]c2=O)CC1(C)O,319.10996,[M-H]-,30.0,test,COC(=O)C1C(c2cccc(F)c2)c2c([nH][nH]c2=O)CC1(C)O +517231,COC(=O)C1C(c2cccc(F)c2)c2c([nH][nH]c2=O)CC1(C)O,319.10996,[M-H]-,60.0,test,COC(=O)C1C(c2cccc(F)c2)c2c([nH][nH]c2=O)CC1(C)O +517232,COC(=O)C1C(c2cccc(F)c2)c2c([nH][nH]c2=O)CC1(C)O,319.10996,[M-H]-,20.0,test,COC(=O)C1C(c2cccc(F)c2)c2c([nH][nH]c2=O)CC1(C)O +517233,COC(=O)C1C(c2cccc(F)c2)c2c([nH][nH]c2=O)CC1(C)O,355.08664,[M+Cl]-,20.0,test,COC(=O)C1C(c2cccc(F)c2)c2c([nH][nH]c2=O)CC1(C)O +517234,COC(=O)C1C(c2cccc(F)c2)c2c([nH][nH]c2=O)CC1(C)O,355.08664,[M+Cl]-,20.0,test,COC(=O)C1C(c2cccc(F)c2)c2c([nH][nH]c2=O)CC1(C)O +517235,COC(=O)C1C(c2cccc(F)c2)c2c([nH][nH]c2=O)CC1(C)O,355.08664,[M+Cl]-,60.0,test,COC(=O)C1C(c2cccc(F)c2)c2c([nH][nH]c2=O)CC1(C)O +517236,COC(=O)C1C(c2cccc(F)c2)c2c([nH][nH]c2=O)CC1(C)O,355.08664,[M+Cl]-,15.0,test,COC(=O)C1C(c2cccc(F)c2)c2c([nH][nH]c2=O)CC1(C)O +517237,COC(=O)C1C(c2cccc(F)c2)c2c([nH][nH]c2=O)CC1(C)O,355.08664,[M+Cl]-,20.0,test,COC(=O)C1C(c2cccc(F)c2)c2c([nH][nH]c2=O)CC1(C)O +517238,COC(=O)C1C(c2cccc(F)c2)c2c([nH][nH]c2=O)CC1(C)O,365.11544,[M+FA]-,20.0,test,COC(=O)C1C(c2cccc(F)c2)c2c([nH][nH]c2=O)CC1(C)O +517239,COC(=O)C1C(c2cccc(F)c2)c2c([nH][nH]c2=O)CC1(C)O,365.11544,[M+FA]-,20.0,test,COC(=O)C1C(c2cccc(F)c2)c2c([nH][nH]c2=O)CC1(C)O +517240,COC(=O)C1C(c2cccc(F)c2)c2c([nH][nH]c2=O)CC1(C)O,365.11544,[M+FA]-,60.0,test,COC(=O)C1C(c2cccc(F)c2)c2c([nH][nH]c2=O)CC1(C)O +517241,COC(=O)C1C(c2cccc(F)c2)c2c([nH][nH]c2=O)CC1(C)O,365.11544,[M+FA]-,15.0,test,COC(=O)C1C(c2cccc(F)c2)c2c([nH][nH]c2=O)CC1(C)O +517242,COC(=O)C1C(c2cccc(F)c2)c2c([nH][nH]c2=O)CC1(C)O,365.11544,[M+FA]-,20.0,test,COC(=O)C1C(c2cccc(F)c2)c2c([nH][nH]c2=O)CC1(C)O +517243,COc1cn(CC(=O)NCc2ccc(F)cc2)c(CO)cc1=O,321.12451,[M+H]+,20.0,test,COc1cn(CC(=O)NCc2ccc(F)cc2)c(CO)cc1=O +517244,COc1cn(CC(=O)NCc2ccc(F)cc2)c(CO)cc1=O,321.12451,[M+H]+,20.0,test,COc1cn(CC(=O)NCc2ccc(F)cc2)c(CO)cc1=O +517245,COc1cn(CC(=O)NCc2ccc(F)cc2)c(CO)cc1=O,321.12451,[M+H]+,45.0,test,COc1cn(CC(=O)NCc2ccc(F)cc2)c(CO)cc1=O +517246,COc1cn(CC(=O)NCc2ccc(F)cc2)c(CO)cc1=O,321.12451,[M+H]+,60.0,test,COc1cn(CC(=O)NCc2ccc(F)cc2)c(CO)cc1=O +517247,COc1cn(CC(=O)NCc2ccc(F)cc2)c(CO)cc1=O,321.12451,[M+H]+,20.0,test,COc1cn(CC(=O)NCc2ccc(F)cc2)c(CO)cc1=O +517248,COc1cn(CC(=O)NCc2ccc(F)cc2)c(CO)cc1=O,321.12451,[M+H]+,45.0,test,COc1cn(CC(=O)NCc2ccc(F)cc2)c(CO)cc1=O +517249,COc1cn(CC(=O)NCc2ccc(F)cc2)c(CO)cc1=O,321.12451,[M+H]+,20.0,test,COc1cn(CC(=O)NCc2ccc(F)cc2)c(CO)cc1=O +517250,COc1cn(CC(=O)NCc2ccc(F)cc2)c(CO)cc1=O,321.12451,[M+H]+,60.0,test,COc1cn(CC(=O)NCc2ccc(F)cc2)c(CO)cc1=O +517251,COC(=O)C1C(c2cccc(F)c2)c2c([nH][nH]c2=O)CC1(C)O,321.12451,[M+H]+,20.0,test,COC(=O)C1C(c2cccc(F)c2)c2c([nH][nH]c2=O)CC1(C)O +517252,COC(=O)C1C(c2cccc(F)c2)c2c([nH][nH]c2=O)CC1(C)O,321.12451,[M+H]+,20.0,test,COC(=O)C1C(c2cccc(F)c2)c2c([nH][nH]c2=O)CC1(C)O +517253,COC(=O)C1C(c2cccc(F)c2)c2c([nH][nH]c2=O)CC1(C)O,321.12451,[M+H]+,60.0,test,COC(=O)C1C(c2cccc(F)c2)c2c([nH][nH]c2=O)CC1(C)O +517254,COC(=O)C1C(c2cccc(F)c2)c2c([nH][nH]c2=O)CC1(C)O,321.12451,[M+H]+,30.0,test,COC(=O)C1C(c2cccc(F)c2)c2c([nH][nH]c2=O)CC1(C)O +517255,COC(=O)C1C(c2cccc(F)c2)c2c([nH][nH]c2=O)CC1(C)O,321.12451,[M+H]+,20.0,test,COC(=O)C1C(c2cccc(F)c2)c2c([nH][nH]c2=O)CC1(C)O +517256,COC(=O)C1C(c2cccc(F)c2)c2c([nH][nH]c2=O)CC1(C)O,321.12451,[M+H]+,30.0,test,COC(=O)C1C(c2cccc(F)c2)c2c([nH][nH]c2=O)CC1(C)O +517257,COC(=O)C1C(c2cccc(F)c2)c2c([nH][nH]c2=O)CC1(C)O,321.12451,[M+H]+,60.0,test,COC(=O)C1C(c2cccc(F)c2)c2c([nH][nH]c2=O)CC1(C)O +517258,COC(=O)C1C(c2cccc(F)c2)c2c([nH][nH]c2=O)CC1(C)O,321.12451,[M+H]+,20.0,test,COC(=O)C1C(c2cccc(F)c2)c2c([nH][nH]c2=O)CC1(C)O +517259,Cc1ccc(CNC(=O)c2nn(C)c3c2cc(F)cc3)n1C,301.14592,[M+H]+,30.0,test,Cc1ccc(CNC(=O)c2nn(C)c3ccc(F)cc23)n1C +517260,Cc1ccc(CNC(=O)c2nn(C)c3c2cc(F)cc3)n1C,301.14592,[M+H]+,30.0,test,Cc1ccc(CNC(=O)c2nn(C)c3ccc(F)cc23)n1C +517261,Cc1ccc(CNC(=O)c2nn(C)c3c2cc(F)cc3)n1C,301.14592,[M+H]+,20.0,test,Cc1ccc(CNC(=O)c2nn(C)c3ccc(F)cc23)n1C +517262,Cc1ccc(CNC(=O)c2nn(C)c3c2cc(F)cc3)n1C,301.14592,[M+H]+,60.0,test,Cc1ccc(CNC(=O)c2nn(C)c3ccc(F)cc23)n1C +517263,Cc1ccc(CNC(=O)c2nn(C)c3c2cc(F)cc3)n1C,301.14592,[M+H]+,30.0,test,Cc1ccc(CNC(=O)c2nn(C)c3ccc(F)cc23)n1C +517264,Cc1c(NC(=O)c2nnc(N3CCCC3)cc2)ccc(F)c1,301.14592,[M+H]+,20.0,test,Cc1cc(F)ccc1NC(=O)c1ccc(N2CCCC2)nn1 +517265,Cc1c(NC(=O)c2nnc(N3CCCC3)cc2)ccc(F)c1,301.14592,[M+H]+,20.0,test,Cc1cc(F)ccc1NC(=O)c1ccc(N2CCCC2)nn1 +517266,Cc1c(NC(=O)c2nnc(N3CCCC3)cc2)ccc(F)c1,301.14592,[M+H]+,60.0,test,Cc1cc(F)ccc1NC(=O)c1ccc(N2CCCC2)nn1 +517267,Cc1c(NC(=O)c2nnc(N3CCCC3)cc2)ccc(F)c1,301.14592,[M+H]+,20.0,test,Cc1cc(F)ccc1NC(=O)c1ccc(N2CCCC2)nn1 +517268,Cc1c(NC(=O)c2nnc(N3CCCC3)cc2)ccc(F)c1,301.14592,[M+H]+,45.0,test,Cc1cc(F)ccc1NC(=O)c1ccc(N2CCCC2)nn1 +517269,Cc1c(NC(=O)c2nnc(N3CCCC3)cc2)ccc(F)c1,301.14592,[M+H]+,60.0,test,Cc1cc(F)ccc1NC(=O)c1ccc(N2CCCC2)nn1 +517270,Cc1c(NC(=O)c2nnc(N3CCCC3)cc2)ccc(F)c1,301.14592,[M+H]+,20.0,test,Cc1cc(F)ccc1NC(=O)c1ccc(N2CCCC2)nn1 +517271,Cc1c(NC(=O)c2nnc(N3CCCC3)cc2)ccc(F)c1,301.14592,[M+H]+,45.0,test,Cc1cc(F)ccc1NC(=O)c1ccc(N2CCCC2)nn1 +517272,Cc1nn(C(C)c2nc(-c3cc(C)c(F)cc3)no2)c(C)c1,301.14592,[M+H]+,20.0,test,Cc1cc(C)n(C(C)c2nc(-c3ccc(F)c(C)c3)no2)n1 +517273,Cc1nn(C(C)c2nc(-c3cc(C)c(F)cc3)no2)c(C)c1,301.14592,[M+H]+,20.0,test,Cc1cc(C)n(C(C)c2nc(-c3ccc(F)c(C)c3)no2)n1 +517274,Cc1nn(C(C)c2nc(-c3cc(C)c(F)cc3)no2)c(C)c1,301.14592,[M+H]+,60.0,test,Cc1cc(C)n(C(C)c2nc(-c3ccc(F)c(C)c3)no2)n1 +517275,Cc1nn(C(C)c2nc(-c3cc(C)c(F)cc3)no2)c(C)c1,301.14592,[M+H]+,30.0,test,Cc1cc(C)n(C(C)c2nc(-c3ccc(F)c(C)c3)no2)n1 +517276,Cc1nn(C(C)c2nc(-c3cc(C)c(F)cc3)no2)c(C)c1,301.14592,[M+H]+,20.0,test,Cc1cc(C)n(C(C)c2nc(-c3ccc(F)c(C)c3)no2)n1 +517277,Cc1nn(C(C)c2nc(-c3cc(C)c(F)cc3)no2)c(C)c1,301.14592,[M+H]+,60.0,test,Cc1cc(C)n(C(C)c2nc(-c3ccc(F)c(C)c3)no2)n1 +517278,Cc1nn(C(C)c2nc(-c3cc(C)c(F)cc3)no2)c(C)c1,301.14592,[M+H]+,30.0,test,Cc1cc(C)n(C(C)c2nc(-c3ccc(F)c(C)c3)no2)n1 +517279,Cc1nn(C(C)c2nc(-c3cc(C)c(F)cc3)no2)c(C)c1,301.14592,[M+H]+,20.0,test,Cc1cc(C)n(C(C)c2nc(-c3ccc(F)c(C)c3)no2)n1 +517280,Cc1nc(C(=O)N2CCN(c3ccccn3)CC2)ccc1F,301.14592,[M+H]+,20.0,test,Cc1nc(C(=O)N2CCN(c3ccccn3)CC2)ccc1F +517281,Cc1nc(C(=O)N2CCN(c3ccccn3)CC2)ccc1F,301.14592,[M+H]+,20.0,test,Cc1nc(C(=O)N2CCN(c3ccccn3)CC2)ccc1F +517282,Cc1nc(C(=O)N2CCN(c3ccccn3)CC2)ccc1F,301.14592,[M+H]+,45.0,test,Cc1nc(C(=O)N2CCN(c3ccccn3)CC2)ccc1F +517283,Cc1nc(C(=O)N2CCN(c3ccccn3)CC2)ccc1F,301.14592,[M+H]+,60.0,test,Cc1nc(C(=O)N2CCN(c3ccccn3)CC2)ccc1F +517284,Cc1nc(C(=O)N2CCN(c3ccccn3)CC2)ccc1F,301.14592,[M+H]+,20.0,test,Cc1nc(C(=O)N2CCN(c3ccccn3)CC2)ccc1F +517285,Cc1nc(C(=O)N2CCN(c3ccccn3)CC2)ccc1F,301.14592,[M+H]+,60.0,test,Cc1nc(C(=O)N2CCN(c3ccccn3)CC2)ccc1F +517286,Cc1nc(C(=O)N2CCN(c3ccccn3)CC2)ccc1F,301.14592,[M+H]+,45.0,test,Cc1nc(C(=O)N2CCN(c3ccccn3)CC2)ccc1F +517287,Cc1nc(C(=O)N2CCN(c3ccccn3)CC2)ccc1F,301.14592,[M+H]+,20.0,test,Cc1nc(C(=O)N2CCN(c3ccccn3)CC2)ccc1F +517288,O=C(C1CC1)N1CCN(c2ncnc3ccc(F)cc23)CC1,301.14592,[M+H]+,20.0,test,O=C(C1CC1)N1CCN(c2ncnc3ccc(F)cc23)CC1 +517289,O=C(C1CC1)N1CCN(c2ncnc3ccc(F)cc23)CC1,301.14592,[M+H]+,20.0,test,O=C(C1CC1)N1CCN(c2ncnc3ccc(F)cc23)CC1 +517290,O=C(C1CC1)N1CCN(c2ncnc3ccc(F)cc23)CC1,301.14592,[M+H]+,45.0,test,O=C(C1CC1)N1CCN(c2ncnc3ccc(F)cc23)CC1 +517291,O=C(C1CC1)N1CCN(c2ncnc3ccc(F)cc23)CC1,301.14592,[M+H]+,60.0,test,O=C(C1CC1)N1CCN(c2ncnc3ccc(F)cc23)CC1 +517292,O=C(C1CC1)N1CCN(c2ncnc3ccc(F)cc23)CC1,301.14592,[M+H]+,20.0,test,O=C(C1CC1)N1CCN(c2ncnc3ccc(F)cc23)CC1 +517293,O=C(C1CC1)N1CCN(c2ncnc3ccc(F)cc23)CC1,301.14592,[M+H]+,20.0,test,O=C(C1CC1)N1CCN(c2ncnc3ccc(F)cc23)CC1 +517294,O=C(C1CC1)N1CCN(c2ncnc3ccc(F)cc23)CC1,301.14592,[M+H]+,45.0,test,O=C(C1CC1)N1CCN(c2ncnc3ccc(F)cc23)CC1 +517295,O=C(C1CC1)N1CCN(c2ncnc3ccc(F)cc23)CC1,301.14592,[M+H]+,60.0,test,O=C(C1CC1)N1CCN(c2ncnc3ccc(F)cc23)CC1 +517296,Cc1ccc(NC(=O)c2cc(N3CCCC3)ncn2)cc1F,301.14592,[M+H]+,20.0,test,Cc1ccc(NC(=O)c2cc(N3CCCC3)ncn2)cc1F +517297,Cc1ccc(NC(=O)c2cc(N3CCCC3)ncn2)cc1F,301.14592,[M+H]+,20.0,test,Cc1ccc(NC(=O)c2cc(N3CCCC3)ncn2)cc1F +517298,Cc1ccc(NC(=O)c2cc(N3CCCC3)ncn2)cc1F,301.14592,[M+H]+,45.0,test,Cc1ccc(NC(=O)c2cc(N3CCCC3)ncn2)cc1F +517299,Cc1ccc(NC(=O)c2cc(N3CCCC3)ncn2)cc1F,301.14592,[M+H]+,60.0,test,Cc1ccc(NC(=O)c2cc(N3CCCC3)ncn2)cc1F +517300,Cc1ccc(NC(=O)c2cc(N3CCCC3)ncn2)cc1F,301.14592,[M+H]+,20.0,test,Cc1ccc(NC(=O)c2cc(N3CCCC3)ncn2)cc1F +517301,Cc1ccc(NC(=O)c2cc(N3CCCC3)ncn2)cc1F,301.14592,[M+H]+,60.0,test,Cc1ccc(NC(=O)c2cc(N3CCCC3)ncn2)cc1F +517302,Cc1ccc(NC(=O)c2cc(N3CCCC3)ncn2)cc1F,301.14592,[M+H]+,45.0,test,Cc1ccc(NC(=O)c2cc(N3CCCC3)ncn2)cc1F +517303,Cc1ccc(NC(=O)c2cc(N3CCCC3)ncn2)cc1F,301.14592,[M+H]+,20.0,test,Cc1ccc(NC(=O)c2cc(N3CCCC3)ncn2)cc1F +517304,O=C(Nc1ncnc(-c2ccccc2)c1F)C1CCNCC1,301.14592,[M+H]+,20.0,test,O=C(Nc1ncnc(-c2ccccc2)c1F)C1CCNCC1 +517305,O=C(Nc1ncnc(-c2ccccc2)c1F)C1CCNCC1,301.14592,[M+H]+,20.0,test,O=C(Nc1ncnc(-c2ccccc2)c1F)C1CCNCC1 +517306,O=C(Nc1ncnc(-c2ccccc2)c1F)C1CCNCC1,301.14592,[M+H]+,60.0,test,O=C(Nc1ncnc(-c2ccccc2)c1F)C1CCNCC1 +517307,O=C(Nc1ncnc(-c2ccccc2)c1F)C1CCNCC1,301.14592,[M+H]+,20.0,test,O=C(Nc1ncnc(-c2ccccc2)c1F)C1CCNCC1 +517308,O=C(Nc1ncnc(-c2ccccc2)c1F)C1CCNCC1,301.14592,[M+H]+,20.0,test,O=C(Nc1ncnc(-c2ccccc2)c1F)C1CCNCC1 +517309,O=C(Nc1ncnc(-c2ccccc2)c1F)C1CCNCC1,301.14592,[M+H]+,60.0,test,O=C(Nc1ncnc(-c2ccccc2)c1F)C1CCNCC1 +517310,Cc1nnc(OC(C)C)c2nn(-c3ccccc3F)c(C)c12,301.14592,[M+H]+,20.0,test,Cc1nnc(OC(C)C)c2nn(-c3ccccc3F)c(C)c12 +517311,Cc1nnc(OC(C)C)c2nn(-c3ccccc3F)c(C)c12,301.14592,[M+H]+,20.0,test,Cc1nnc(OC(C)C)c2nn(-c3ccccc3F)c(C)c12 +517312,Cc1nnc(OC(C)C)c2nn(-c3ccccc3F)c(C)c12,301.14592,[M+H]+,60.0,test,Cc1nnc(OC(C)C)c2nn(-c3ccccc3F)c(C)c12 +517313,Cc1nnc(OC(C)C)c2nn(-c3ccccc3F)c(C)c12,301.14592,[M+H]+,30.0,test,Cc1nnc(OC(C)C)c2nn(-c3ccccc3F)c(C)c12 +517314,Cc1nnc(OC(C)C)c2nn(-c3ccccc3F)c(C)c12,301.14592,[M+H]+,20.0,test,Cc1nnc(OC(C)C)c2nn(-c3ccccc3F)c(C)c12 +517315,Cc1nnc(OC(C)C)c2nn(-c3ccccc3F)c(C)c12,301.14592,[M+H]+,30.0,test,Cc1nnc(OC(C)C)c2nn(-c3ccccc3F)c(C)c12 +517316,Cc1nnc(OC(C)C)c2nn(-c3ccccc3F)c(C)c12,301.14592,[M+H]+,20.0,test,Cc1nnc(OC(C)C)c2nn(-c3ccccc3F)c(C)c12 +517317,Cc1nnc(OC(C)C)c2nn(-c3ccccc3F)c(C)c12,301.14592,[M+H]+,60.0,test,Cc1nnc(OC(C)C)c2nn(-c3ccccc3F)c(C)c12 +517318,Cc1nnc(OC(C)C)c2nn(-c3ccccc3F)c(C)c12,318.17246,[M+NH4]+,20.0,test,Cc1nnc(OC(C)C)c2nn(-c3ccccc3F)c(C)c12 +517319,Cc1nnc(OC(C)C)c2nn(-c3ccccc3F)c(C)c12,318.17246,[M+NH4]+,20.0,test,Cc1nnc(OC(C)C)c2nn(-c3ccccc3F)c(C)c12 +517320,Cc1nnc(OC(C)C)c2nn(-c3ccccc3F)c(C)c12,318.17246,[M+NH4]+,60.0,test,Cc1nnc(OC(C)C)c2nn(-c3ccccc3F)c(C)c12 +517321,Cc1nnc(OC(C)C)c2nn(-c3ccccc3F)c(C)c12,318.17246,[M+NH4]+,30.0,test,Cc1nnc(OC(C)C)c2nn(-c3ccccc3F)c(C)c12 +517322,Cc1nnc(OC(C)C)c2nn(-c3ccccc3F)c(C)c12,318.17246,[M+NH4]+,20.0,test,Cc1nnc(OC(C)C)c2nn(-c3ccccc3F)c(C)c12 +517323,COC(C)c1noc(COc2c(-c3ccnn3C)cc(F)cc2)n1,333.13574,[M+H]+,20.0,test,COC(C)c1noc(COc2ccc(F)cc2-c2ccnn2C)n1 +517324,COC(C)c1noc(COc2c(-c3ccnn3C)cc(F)cc2)n1,333.13574,[M+H]+,20.0,test,COC(C)c1noc(COc2ccc(F)cc2-c2ccnn2C)n1 +517325,COC(C)c1noc(COc2c(-c3ccnn3C)cc(F)cc2)n1,333.13574,[M+H]+,60.0,test,COC(C)c1noc(COc2ccc(F)cc2-c2ccnn2C)n1 +517326,COC(C)c1noc(COc2c(-c3ccnn3C)cc(F)cc2)n1,333.13574,[M+H]+,30.0,test,COC(C)c1noc(COc2ccc(F)cc2-c2ccnn2C)n1 +517327,COC(C)c1noc(COc2c(-c3ccnn3C)cc(F)cc2)n1,333.13574,[M+H]+,20.0,test,COC(C)c1noc(COc2ccc(F)cc2-c2ccnn2C)n1 +517328,COC(C)c1noc(COc2c(-c3ccnn3C)cc(F)cc2)n1,333.13574,[M+H]+,60.0,test,COC(C)c1noc(COc2ccc(F)cc2-c2ccnn2C)n1 +517329,COC(C)c1noc(COc2c(-c3ccnn3C)cc(F)cc2)n1,333.13574,[M+H]+,30.0,test,COC(C)c1noc(COc2ccc(F)cc2-c2ccnn2C)n1 +517330,COC(C)c1noc(COc2c(-c3ccnn3C)cc(F)cc2)n1,333.13574,[M+H]+,20.0,test,COC(C)c1noc(COc2ccc(F)cc2-c2ccnn2C)n1 +517331,Cc1cc(C(=O)N[C@@H]2Cc3ccccc3[C@H]2N)cnc1,266.12989,[M-H]-,20.0,test,Cc1cncc(C(=O)N[C@@H]2Cc3ccccc3[C@H]2N)c1 +517332,Cc1cc(C(=O)N[C@@H]2Cc3ccccc3[C@H]2N)cnc1,266.12989,[M-H]-,20.0,test,Cc1cncc(C(=O)N[C@@H]2Cc3ccccc3[C@H]2N)c1 +517333,O=C(c1cnncc1)N1CCC(Cc2ccccc2)C1,268.14444,[M+H]+,20.0,test,O=C(c1ccnnc1)N1CCC(Cc2ccccc2)C1 +517334,O=C(c1cnncc1)N1CCC(Cc2ccccc2)C1,268.14444,[M+H]+,20.0,test,O=C(c1ccnnc1)N1CCC(Cc2ccccc2)C1 +517335,O=C(c1cnncc1)N1CCC(Cc2ccccc2)C1,268.14444,[M+H]+,60.0,test,O=C(c1ccnnc1)N1CCC(Cc2ccccc2)C1 +517336,O=C(c1cnncc1)N1CCC(Cc2ccccc2)C1,268.14444,[M+H]+,20.0,test,O=C(c1ccnnc1)N1CCC(Cc2ccccc2)C1 +517337,O=C(c1cnncc1)N1CCC(Cc2ccccc2)C1,268.14444,[M+H]+,45.0,test,O=C(c1ccnnc1)N1CCC(Cc2ccccc2)C1 +517338,Cc1nc(C(=O)N[C@@H]2Cc3ccccc3[C@H]2N)ccc1,268.14444,[M+H]+,20.0,test,Cc1cccc(C(=O)N[C@@H]2Cc3ccccc3[C@H]2N)n1 +517339,Cc1nc(C(=O)N[C@@H]2Cc3ccccc3[C@H]2N)ccc1,268.14444,[M+H]+,20.0,test,Cc1cccc(C(=O)N[C@@H]2Cc3ccccc3[C@H]2N)n1 +517340,Cc1nc(C(=O)N[C@@H]2Cc3ccccc3[C@H]2N)ccc1,268.14444,[M+H]+,60.0,test,Cc1cccc(C(=O)N[C@@H]2Cc3ccccc3[C@H]2N)n1 +517341,Cc1nc(C(=O)N[C@@H]2Cc3ccccc3[C@H]2N)ccc1,268.14444,[M+H]+,15.0,test,Cc1cccc(C(=O)N[C@@H]2Cc3ccccc3[C@H]2N)n1 +517342,Cc1nc(C(=O)N[C@@H]2Cc3ccccc3[C@H]2N)ccc1,268.14444,[M+H]+,20.0,test,Cc1cccc(C(=O)N[C@@H]2Cc3ccccc3[C@H]2N)n1 +517343,Cc1cc(C(=O)N[C@@H]2Cc3ccccc3[C@H]2N)cnc1,268.14444,[M+H]+,20.0,test,Cc1cncc(C(=O)N[C@@H]2Cc3ccccc3[C@H]2N)c1 +517344,Cc1cc(C(=O)N[C@@H]2Cc3ccccc3[C@H]2N)cnc1,268.14444,[M+H]+,20.0,test,Cc1cncc(C(=O)N[C@@H]2Cc3ccccc3[C@H]2N)c1 +517345,Cc1cc(C(=O)N[C@@H]2Cc3ccccc3[C@H]2N)cnc1,268.14444,[M+H]+,60.0,test,Cc1cncc(C(=O)N[C@@H]2Cc3ccccc3[C@H]2N)c1 +517346,Cc1cc(C(=O)N[C@@H]2Cc3ccccc3[C@H]2N)cnc1,268.14444,[M+H]+,15.0,test,Cc1cncc(C(=O)N[C@@H]2Cc3ccccc3[C@H]2N)c1 +517347,Cc1cc(C(=O)N[C@@H]2Cc3ccccc3[C@H]2N)cnc1,268.14444,[M+H]+,20.0,test,Cc1cncc(C(=O)N[C@@H]2Cc3ccccc3[C@H]2N)c1 +517348,CC(C)c1cc(-c2cncn2C)c2cccc(O)c2n1,268.14444,[M+H]+,20.0,test,CC(C)c1cc(-c2cncn2C)c2cccc(O)c2n1 +517349,CC(C)c1cc(-c2cncn2C)c2cccc(O)c2n1,268.14444,[M+H]+,20.0,test,CC(C)c1cc(-c2cncn2C)c2cccc(O)c2n1 +517350,CC(C)c1cc(-c2cncn2C)c2cccc(O)c2n1,268.14444,[M+H]+,60.0,test,CC(C)c1cc(-c2cncn2C)c2cccc(O)c2n1 +517351,CC(C)c1cc(-c2cncn2C)c2cccc(O)c2n1,268.14444,[M+H]+,20.0,test,CC(C)c1cc(-c2cncn2C)c2cccc(O)c2n1 +517352,CC(C)c1cc(-c2cncn2C)c2cccc(O)c2n1,268.14444,[M+H]+,20.0,test,CC(C)c1cc(-c2cncn2C)c2cccc(O)c2n1 +517353,CC(C)c1cc(-c2cncn2C)c2cccc(O)c2n1,268.14444,[M+H]+,60.0,test,CC(C)c1cc(-c2cncn2C)c2cccc(O)c2n1 +517354,CCNC(=O)C1Cc2ccccc2N1C(=O)Nc1cccs1,314.09687,[M-H]-,20.0,test,CCNC(=O)C1Cc2ccccc2N1C(=O)Nc1cccs1 +517355,CCNC(=O)C1Cc2ccccc2N1C(=O)Nc1cccs1,314.09687,[M-H]-,20.0,test,CCNC(=O)C1Cc2ccccc2N1C(=O)Nc1cccs1 +517356,CCNC(=O)C1Cc2ccccc2N1C(=O)Nc1cccs1,314.09687,[M-H]-,60.0,test,CCNC(=O)C1Cc2ccccc2N1C(=O)Nc1cccs1 +517357,CCNC(=O)C1Cc2ccccc2N1C(=O)Nc1cccs1,314.09687,[M-H]-,15.0,test,CCNC(=O)C1Cc2ccccc2N1C(=O)Nc1cccs1 +517358,CCNC(=O)C1Cc2ccccc2N1C(=O)Nc1cccs1,314.09687,[M-H]-,20.0,test,CCNC(=O)C1Cc2ccccc2N1C(=O)Nc1cccs1 +517359,CCNC(=O)C1Cc2ccccc2N1C(=O)Nc1cccs1,314.09687,[M-H]-,60.0,test,CCNC(=O)C1Cc2ccccc2N1C(=O)Nc1cccs1 +517360,CCNC(=O)C1Cc2ccccc2N1C(=O)Nc1cccs1,314.09687,[M-H]-,15.0,test,CCNC(=O)C1Cc2ccccc2N1C(=O)Nc1cccs1 +517361,CCNC(=O)C1Cc2ccccc2N1C(=O)Nc1cccs1,314.09687,[M-H]-,20.0,test,CCNC(=O)C1Cc2ccccc2N1C(=O)Nc1cccs1 +517362,CCNC(=O)C1Cc2ccccc2N1C(=O)Nc1cccs1,316.11142,[M+H]+,20.0,test,CCNC(=O)C1Cc2ccccc2N1C(=O)Nc1cccs1 +517363,CCNC(=O)C1Cc2ccccc2N1C(=O)Nc1cccs1,316.11142,[M+H]+,20.0,test,CCNC(=O)C1Cc2ccccc2N1C(=O)Nc1cccs1 +517364,CCNC(=O)C1Cc2ccccc2N1C(=O)Nc1cccs1,316.11142,[M+H]+,60.0,test,CCNC(=O)C1Cc2ccccc2N1C(=O)Nc1cccs1 +517365,CCNC(=O)C1Cc2ccccc2N1C(=O)Nc1cccs1,316.11142,[M+H]+,15.0,test,CCNC(=O)C1Cc2ccccc2N1C(=O)Nc1cccs1 +517366,CCNC(=O)C1Cc2ccccc2N1C(=O)Nc1cccs1,316.11142,[M+H]+,20.0,test,CCNC(=O)C1Cc2ccccc2N1C(=O)Nc1cccs1 +517367,Cc1cccc(C)c1NC(=O)CC1CSc2nccc(=O)n21,314.09687,[M-H]-,20.0,test,Cc1cccc(C)c1NC(=O)CC1CSc2nccc(=O)n21 +517368,Cc1cccc(C)c1NC(=O)CC1CSc2nccc(=O)n21,314.09687,[M-H]-,20.0,test,Cc1cccc(C)c1NC(=O)CC1CSc2nccc(=O)n21 +517369,Cc1cccc(C)c1NC(=O)CC1CSc2nccc(=O)n21,314.09687,[M-H]-,60.0,test,Cc1cccc(C)c1NC(=O)CC1CSc2nccc(=O)n21 +517370,Cc1cccc(C)c1NC(=O)CC1CSc2nccc(=O)n21,314.09687,[M-H]-,30.0,test,Cc1cccc(C)c1NC(=O)CC1CSc2nccc(=O)n21 +517371,Cc1cccc(C)c1NC(=O)CC1CSc2nccc(=O)n21,314.09687,[M-H]-,20.0,test,Cc1cccc(C)c1NC(=O)CC1CSc2nccc(=O)n21 +517372,O=C(Cn1c(NCCCO)nc2ccccc21)c1cccs1,314.09687,[M-H]-,20.0,test,O=C(Cn1c(NCCCO)nc2ccccc21)c1cccs1 +517373,O=C(Cn1c(NCCCO)nc2ccccc21)c1cccs1,314.09687,[M-H]-,20.0,test,O=C(Cn1c(NCCCO)nc2ccccc21)c1cccs1 +517374,O=C(Cn1c(NCCCO)nc2ccccc21)c1cccs1,314.09687,[M-H]-,60.0,test,O=C(Cn1c(NCCCO)nc2ccccc21)c1cccs1 +517375,O=C(Cn1c(NCCCO)nc2ccccc21)c1cccs1,314.09687,[M-H]-,30.0,test,O=C(Cn1c(NCCCO)nc2ccccc21)c1cccs1 +517376,O=C(Cn1c(NCCCO)nc2ccccc21)c1cccs1,314.09687,[M-H]-,20.0,test,O=C(Cn1c(NCCCO)nc2ccccc21)c1cccs1 +517377,O=C(Cn1c(NCCCO)nc2ccccc21)c1cccs1,314.09687,[M-H]-,30.0,test,O=C(Cn1c(NCCCO)nc2ccccc21)c1cccs1 +517378,O=C(Cn1c(NCCCO)nc2ccccc21)c1cccs1,314.09687,[M-H]-,60.0,test,O=C(Cn1c(NCCCO)nc2ccccc21)c1cccs1 +517379,O=C(Cn1c(NCCCO)nc2ccccc21)c1cccs1,314.09687,[M-H]-,20.0,test,O=C(Cn1c(NCCCO)nc2ccccc21)c1cccs1 +517380,O=C(Cn1c(NCCCO)nc2ccccc21)c1cccs1,350.07355,[M+Cl]-,15.0,test,O=C(Cn1c(NCCCO)nc2ccccc21)c1cccs1 +517381,O=C(Cn1c(NCCCO)nc2ccccc21)c1cccs1,350.07355,[M+Cl]-,15.0,test,O=C(Cn1c(NCCCO)nc2ccccc21)c1cccs1 +517382,O=C(Cn1c(NCCCO)nc2ccccc21)c1cccs1,350.07355,[M+Cl]-,60.0,test,O=C(Cn1c(NCCCO)nc2ccccc21)c1cccs1 +517383,O=C(Cn1c(NCCCO)nc2ccccc21)c1cccs1,350.07355,[M+Cl]-,20.0,test,O=C(Cn1c(NCCCO)nc2ccccc21)c1cccs1 +517384,O=C(Cn1c(NCCCO)nc2ccccc21)c1cccs1,350.07355,[M+Cl]-,15.0,test,O=C(Cn1c(NCCCO)nc2ccccc21)c1cccs1 +517385,CNC(=O)Cc1ccc(NC(=O)c2cccnc2SC)cc1,314.09687,[M-H]-,20.0,test,CNC(=O)Cc1ccc(NC(=O)c2cccnc2SC)cc1 +517386,CNC(=O)Cc1ccc(NC(=O)c2cccnc2SC)cc1,314.09687,[M-H]-,20.0,test,CNC(=O)Cc1ccc(NC(=O)c2cccnc2SC)cc1 +517387,CNC(=O)Cc1ccc(NC(=O)c2cccnc2SC)cc1,314.09687,[M-H]-,60.0,test,CNC(=O)Cc1ccc(NC(=O)c2cccnc2SC)cc1 +517388,CNC(=O)Cc1ccc(NC(=O)c2cccnc2SC)cc1,314.09687,[M-H]-,30.0,test,CNC(=O)Cc1ccc(NC(=O)c2cccnc2SC)cc1 +517389,CNC(=O)Cc1ccc(NC(=O)c2cccnc2SC)cc1,314.09687,[M-H]-,20.0,test,CNC(=O)Cc1ccc(NC(=O)c2cccnc2SC)cc1 +517390,CNC(=O)Cc1ccc(NC(=O)c2cccnc2SC)cc1,314.09687,[M-H]-,30.0,test,CNC(=O)Cc1ccc(NC(=O)c2cccnc2SC)cc1 +517391,CNC(=O)Cc1ccc(NC(=O)c2cccnc2SC)cc1,314.09687,[M-H]-,20.0,test,CNC(=O)Cc1ccc(NC(=O)c2cccnc2SC)cc1 +517392,CNC(=O)Cc1ccc(NC(=O)c2cccnc2SC)cc1,314.09687,[M-H]-,60.0,test,CNC(=O)Cc1ccc(NC(=O)c2cccnc2SC)cc1 +517393,CNC(=O)Cc1ccc(NC(=O)c2cccnc2SC)cc1,350.07355,[M+Cl]-,20.0,test,CNC(=O)Cc1ccc(NC(=O)c2cccnc2SC)cc1 +517394,CNC(=O)Cc1ccc(NC(=O)c2cccnc2SC)cc1,350.07355,[M+Cl]-,20.0,test,CNC(=O)Cc1ccc(NC(=O)c2cccnc2SC)cc1 +517395,CNC(=O)Cc1ccc(NC(=O)c2cccnc2SC)cc1,350.07355,[M+Cl]-,20.0,test,CNC(=O)Cc1ccc(NC(=O)c2cccnc2SC)cc1 +517396,COc1ccc(CCNc2ncnc3sccc23)cc1OC,314.09687,[M-H]-,20.0,test,COc1ccc(CCNc2ncnc3sccc23)cc1OC +517397,COc1ccc(CCNc2ncnc3sccc23)cc1OC,314.09687,[M-H]-,20.0,test,COc1ccc(CCNc2ncnc3sccc23)cc1OC +517398,COc1ccc(CCNc2ncnc3sccc23)cc1OC,314.09687,[M-H]-,45.0,test,COc1ccc(CCNc2ncnc3sccc23)cc1OC +517399,COc1ccc(CCNc2ncnc3sccc23)cc1OC,314.09687,[M-H]-,60.0,test,COc1ccc(CCNc2ncnc3sccc23)cc1OC +517400,COc1ccc(CCNc2ncnc3sccc23)cc1OC,314.09687,[M-H]-,20.0,test,COc1ccc(CCNc2ncnc3sccc23)cc1OC +517401,COc1ccc(CCNc2ncnc3sccc23)cc1OC,350.07355,[M+Cl]-,20.0,test,COc1ccc(CCNc2ncnc3sccc23)cc1OC +517402,COc1ccc(CCNc2ncnc3sccc23)cc1OC,350.07355,[M+Cl]-,20.0,test,COc1ccc(CCNc2ncnc3sccc23)cc1OC +517403,COc1ccc(CCNc2ncnc3sccc23)cc1OC,350.07355,[M+Cl]-,60.0,test,COc1ccc(CCNc2ncnc3sccc23)cc1OC +517404,COc1ccc(CCNc2ncnc3sccc23)cc1OC,350.07355,[M+Cl]-,15.0,test,COc1ccc(CCNc2ncnc3sccc23)cc1OC +517405,COc1ccc(CCNc2ncnc3sccc23)cc1OC,350.07355,[M+Cl]-,20.0,test,COc1ccc(CCNc2ncnc3sccc23)cc1OC +517406,COc1ccc(CCNc2ncnc3sccc23)cc1OC,360.10235,[M+FA]-,20.0,test,COc1ccc(CCNc2ncnc3sccc23)cc1OC +517407,COc1ccc(CCNc2ncnc3sccc23)cc1OC,360.10235,[M+FA]-,20.0,test,COc1ccc(CCNc2ncnc3sccc23)cc1OC +517408,COc1ccc(CCNc2ncnc3sccc23)cc1OC,360.10235,[M+FA]-,60.0,test,COc1ccc(CCNc2ncnc3sccc23)cc1OC +517409,COc1ccc(CCNc2ncnc3sccc23)cc1OC,360.10235,[M+FA]-,15.0,test,COc1ccc(CCNc2ncnc3sccc23)cc1OC +517410,COc1ccc(CCNc2ncnc3sccc23)cc1OC,360.10235,[M+FA]-,20.0,test,COc1ccc(CCNc2ncnc3sccc23)cc1OC +517411,Cc1cc(C)cc(N2CC(C(=O)Nc3nccs3)CC2=O)c1,314.09687,[M-H]-,20.0,test,Cc1cc(C)cc(N2CC(C(=O)Nc3nccs3)CC2=O)c1 +517412,Cc1cc(C)cc(N2CC(C(=O)Nc3nccs3)CC2=O)c1,314.09687,[M-H]-,20.0,test,Cc1cc(C)cc(N2CC(C(=O)Nc3nccs3)CC2=O)c1 +517413,Cc1cc(C)cc(N2CC(C(=O)Nc3nccs3)CC2=O)c1,314.09687,[M-H]-,45.0,test,Cc1cc(C)cc(N2CC(C(=O)Nc3nccs3)CC2=O)c1 +517414,Cc1cc(C)cc(N2CC(C(=O)Nc3nccs3)CC2=O)c1,314.09687,[M-H]-,60.0,test,Cc1cc(C)cc(N2CC(C(=O)Nc3nccs3)CC2=O)c1 +517415,Cc1cc(C)cc(N2CC(C(=O)Nc3nccs3)CC2=O)c1,314.09687,[M-H]-,20.0,test,Cc1cc(C)cc(N2CC(C(=O)Nc3nccs3)CC2=O)c1 +517416,Cc1cc(C)cc(N2CC(C(=O)Nc3nccs3)CC2=O)c1,314.09687,[M-H]-,45.0,test,Cc1cc(C)cc(N2CC(C(=O)Nc3nccs3)CC2=O)c1 +517417,Cc1cc(C)cc(N2CC(C(=O)Nc3nccs3)CC2=O)c1,314.09687,[M-H]-,20.0,test,Cc1cc(C)cc(N2CC(C(=O)Nc3nccs3)CC2=O)c1 +517418,Cc1cc(C)cc(N2CC(C(=O)Nc3nccs3)CC2=O)c1,314.09687,[M-H]-,60.0,test,Cc1cc(C)cc(N2CC(C(=O)Nc3nccs3)CC2=O)c1 +517419,CCC(=O)Nc1ccc(C(=O)N/N=C/c2sccc2C)cc1,314.09687,[M-H]-,20.0,test,CCC(=O)Nc1ccc(C(=O)N/N=C/c2sccc2C)cc1 +517420,CCC(=O)Nc1ccc(C(=O)N/N=C/c2sccc2C)cc1,314.09687,[M-H]-,20.0,test,CCC(=O)Nc1ccc(C(=O)N/N=C/c2sccc2C)cc1 +517421,CCC(=O)Nc1ccc(C(=O)N/N=C/c2sccc2C)cc1,314.09687,[M-H]-,45.0,test,CCC(=O)Nc1ccc(C(=O)N/N=C/c2sccc2C)cc1 +517422,CCC(=O)Nc1ccc(C(=O)N/N=C/c2sccc2C)cc1,314.09687,[M-H]-,60.0,test,CCC(=O)Nc1ccc(C(=O)N/N=C/c2sccc2C)cc1 +517423,CCC(=O)Nc1ccc(C(=O)N/N=C/c2sccc2C)cc1,314.09687,[M-H]-,20.0,test,CCC(=O)Nc1ccc(C(=O)N/N=C/c2sccc2C)cc1 +517424,CCC(=O)Nc1ccc(C(=O)N/N=C/c2sccc2C)cc1,314.09687,[M-H]-,20.0,test,CCC(=O)Nc1ccc(C(=O)N/N=C/c2sccc2C)cc1 +517425,CCC(=O)Nc1ccc(C(=O)N/N=C/c2sccc2C)cc1,314.09687,[M-H]-,45.0,test,CCC(=O)Nc1ccc(C(=O)N/N=C/c2sccc2C)cc1 +517426,CCC(=O)Nc1ccc(C(=O)N/N=C/c2sccc2C)cc1,314.09687,[M-H]-,60.0,test,CCC(=O)Nc1ccc(C(=O)N/N=C/c2sccc2C)cc1 +517427,Cc1ccc(N2CC(C(=O)Nc3nccs3)CC2=O)c(C)c1,314.09687,[M-H]-,20.0,test,Cc1ccc(N2CC(C(=O)Nc3nccs3)CC2=O)c(C)c1 +517428,Cc1ccc(N2CC(C(=O)Nc3nccs3)CC2=O)c(C)c1,314.09687,[M-H]-,20.0,test,Cc1ccc(N2CC(C(=O)Nc3nccs3)CC2=O)c(C)c1 +517429,Cc1ccc(N2CC(C(=O)Nc3nccs3)CC2=O)c(C)c1,314.09687,[M-H]-,45.0,test,Cc1ccc(N2CC(C(=O)Nc3nccs3)CC2=O)c(C)c1 +517430,Cc1ccc(N2CC(C(=O)Nc3nccs3)CC2=O)c(C)c1,314.09687,[M-H]-,60.0,test,Cc1ccc(N2CC(C(=O)Nc3nccs3)CC2=O)c(C)c1 +517431,Cc1ccc(N2CC(C(=O)Nc3nccs3)CC2=O)c(C)c1,314.09687,[M-H]-,20.0,test,Cc1ccc(N2CC(C(=O)Nc3nccs3)CC2=O)c(C)c1 +517432,Cc1ccc(N2CC(C(=O)Nc3nccs3)CC2=O)c(C)c1,314.09687,[M-H]-,20.0,test,Cc1ccc(N2CC(C(=O)Nc3nccs3)CC2=O)c(C)c1 +517433,Cc1ccc(N2CC(C(=O)Nc3nccs3)CC2=O)c(C)c1,314.09687,[M-H]-,45.0,test,Cc1ccc(N2CC(C(=O)Nc3nccs3)CC2=O)c(C)c1 +517434,Cc1ccc(N2CC(C(=O)Nc3nccs3)CC2=O)c(C)c1,314.09687,[M-H]-,60.0,test,Cc1ccc(N2CC(C(=O)Nc3nccs3)CC2=O)c(C)c1 +517435,COc1c(C)cccc1C(=O)NC(=S)Nc1cccc(C)n1,316.11142,[M+H]+,20.0,test,COc1c(C)cccc1C(=O)NC(=S)Nc1cccc(C)n1 +517436,COc1c(C)cccc1C(=O)NC(=S)Nc1cccc(C)n1,316.11142,[M+H]+,20.0,test,COc1c(C)cccc1C(=O)NC(=S)Nc1cccc(C)n1 +517437,COc1c(C)cccc1C(=O)NC(=S)Nc1cccc(C)n1,316.11142,[M+H]+,30.0,test,COc1c(C)cccc1C(=O)NC(=S)Nc1cccc(C)n1 +517438,COc1c(C)cccc1C(=O)NC(=S)Nc1cccc(C)n1,316.11142,[M+H]+,60.0,test,COc1c(C)cccc1C(=O)NC(=S)Nc1cccc(C)n1 +517439,COc1c(C)cccc1C(=O)NC(=S)Nc1cccc(C)n1,316.11142,[M+H]+,15.0,test,COc1c(C)cccc1C(=O)NC(=S)Nc1cccc(C)n1 +517440,COc1c(C)cccc1C(=O)NC(=S)Nc1cccc(C)n1,316.11142,[M+H]+,20.0,test,COc1c(C)cccc1C(=O)NC(=S)Nc1cccc(C)n1 +517441,COc1c(C)cccc1C(=O)NC(=S)Nc1cccc(C)n1,316.11142,[M+H]+,60.0,test,COc1c(C)cccc1C(=O)NC(=S)Nc1cccc(C)n1 +517442,COc1c(C)cccc1C(=O)NC(=S)Nc1cccc(C)n1,316.11142,[M+H]+,20.0,test,COc1c(C)cccc1C(=O)NC(=S)Nc1cccc(C)n1 +517443,COc1ccc(CCNc2ncnc3sccc23)cc1OC,316.11142,[M+H]+,20.0,test,COc1ccc(CCNc2ncnc3sccc23)cc1OC +517444,COc1ccc(CCNc2ncnc3sccc23)cc1OC,316.11142,[M+H]+,20.0,test,COc1ccc(CCNc2ncnc3sccc23)cc1OC +517445,COc1ccc(CCNc2ncnc3sccc23)cc1OC,316.11142,[M+H]+,45.0,test,COc1ccc(CCNc2ncnc3sccc23)cc1OC +517446,COc1ccc(CCNc2ncnc3sccc23)cc1OC,316.11142,[M+H]+,60.0,test,COc1ccc(CCNc2ncnc3sccc23)cc1OC +517447,COc1ccc(CCNc2ncnc3sccc23)cc1OC,316.11142,[M+H]+,20.0,test,COc1ccc(CCNc2ncnc3sccc23)cc1OC +517448,COc1ccc(CCNc2ncnc3sccc23)cc1OC,316.11142,[M+H]+,45.0,test,COc1ccc(CCNc2ncnc3sccc23)cc1OC +517449,COc1ccc(CCNc2ncnc3sccc23)cc1OC,316.11142,[M+H]+,60.0,test,COc1ccc(CCNc2ncnc3sccc23)cc1OC +517450,COc1ccc(CCNc2ncnc3sccc23)cc1OC,316.11142,[M+H]+,20.0,test,COc1ccc(CCNc2ncnc3sccc23)cc1OC +517451,CNC(=O)Cc1ccc(NC(=O)c2cccnc2SC)cc1,316.11142,[M+H]+,20.0,test,CNC(=O)Cc1ccc(NC(=O)c2cccnc2SC)cc1 +517452,CNC(=O)Cc1ccc(NC(=O)c2cccnc2SC)cc1,316.11142,[M+H]+,20.0,test,CNC(=O)Cc1ccc(NC(=O)c2cccnc2SC)cc1 +517453,CNC(=O)Cc1ccc(NC(=O)c2cccnc2SC)cc1,316.11142,[M+H]+,30.0,test,CNC(=O)Cc1ccc(NC(=O)c2cccnc2SC)cc1 +517454,CNC(=O)Cc1ccc(NC(=O)c2cccnc2SC)cc1,316.11142,[M+H]+,60.0,test,CNC(=O)Cc1ccc(NC(=O)c2cccnc2SC)cc1 +517455,CNC(=O)Cc1ccc(NC(=O)c2cccnc2SC)cc1,316.11142,[M+H]+,15.0,test,CNC(=O)Cc1ccc(NC(=O)c2cccnc2SC)cc1 +517456,CNC(=O)Cc1ccc(NC(=O)c2cccnc2SC)cc1,316.11142,[M+H]+,20.0,test,CNC(=O)Cc1ccc(NC(=O)c2cccnc2SC)cc1 +517457,CNC(=O)Cc1ccc(NC(=O)c2cccnc2SC)cc1,316.11142,[M+H]+,60.0,test,CNC(=O)Cc1ccc(NC(=O)c2cccnc2SC)cc1 +517458,CNC(=O)Cc1ccc(NC(=O)c2cccnc2SC)cc1,316.11142,[M+H]+,20.0,test,CNC(=O)Cc1ccc(NC(=O)c2cccnc2SC)cc1 +517459,Cc1ccc(N2CC(C(=O)Nc3nccs3)CC2=O)c(C)c1,316.11142,[M+H]+,20.0,test,Cc1ccc(N2CC(C(=O)Nc3nccs3)CC2=O)c(C)c1 +517460,Cc1ccc(N2CC(C(=O)Nc3nccs3)CC2=O)c(C)c1,316.11142,[M+H]+,20.0,test,Cc1ccc(N2CC(C(=O)Nc3nccs3)CC2=O)c(C)c1 +517461,Cc1ccc(N2CC(C(=O)Nc3nccs3)CC2=O)c(C)c1,316.11142,[M+H]+,15.0,test,Cc1ccc(N2CC(C(=O)Nc3nccs3)CC2=O)c(C)c1 +517462,Cc1ccc(N2CC(C(=O)Nc3nccs3)CC2=O)c(C)c1,316.11142,[M+H]+,60.0,test,Cc1ccc(N2CC(C(=O)Nc3nccs3)CC2=O)c(C)c1 +517463,Cc1ccc(N2CC(C(=O)Nc3nccs3)CC2=O)c(C)c1,316.11142,[M+H]+,20.0,test,Cc1ccc(N2CC(C(=O)Nc3nccs3)CC2=O)c(C)c1 +517464,Cc1ccc(N2CC(C(=O)Nc3nccs3)CC2=O)c(C)c1,316.11142,[M+H]+,20.0,test,Cc1ccc(N2CC(C(=O)Nc3nccs3)CC2=O)c(C)c1 +517465,Cc1ccc(N2CC(C(=O)Nc3nccs3)CC2=O)c(C)c1,316.11142,[M+H]+,60.0,test,Cc1ccc(N2CC(C(=O)Nc3nccs3)CC2=O)c(C)c1 +517466,Cc1cccc(C)c1NC(=O)CC1CSc2nccc(=O)n21,316.11142,[M+H]+,20.0,test,Cc1cccc(C)c1NC(=O)CC1CSc2nccc(=O)n21 +517467,Cc1cccc(C)c1NC(=O)CC1CSc2nccc(=O)n21,316.11142,[M+H]+,20.0,test,Cc1cccc(C)c1NC(=O)CC1CSc2nccc(=O)n21 +517468,Cc1cccc(C)c1NC(=O)CC1CSc2nccc(=O)n21,316.11142,[M+H]+,60.0,test,Cc1cccc(C)c1NC(=O)CC1CSc2nccc(=O)n21 +517469,Cc1cccc(C)c1NC(=O)CC1CSc2nccc(=O)n21,316.11142,[M+H]+,30.0,test,Cc1cccc(C)c1NC(=O)CC1CSc2nccc(=O)n21 +517470,Cc1cccc(C)c1NC(=O)CC1CSc2nccc(=O)n21,316.11142,[M+H]+,20.0,test,Cc1cccc(C)c1NC(=O)CC1CSc2nccc(=O)n21 +517471,COc1ccccc1C(CNc1ncnc2ccsc12)OC,316.11142,[M+H]+,20.0,test,COc1ccccc1C(CNc1ncnc2ccsc12)OC +517472,COc1ccccc1C(CNc1ncnc2ccsc12)OC,316.11142,[M+H]+,20.0,test,COc1ccccc1C(CNc1ncnc2ccsc12)OC +517473,COc1ccccc1C(CNc1ncnc2ccsc12)OC,316.11142,[M+H]+,60.0,test,COc1ccccc1C(CNc1ncnc2ccsc12)OC +517474,COc1ccccc1C(CNc1ncnc2ccsc12)OC,316.11142,[M+H]+,30.0,test,COc1ccccc1C(CNc1ncnc2ccsc12)OC +517475,COc1ccccc1C(CNc1ncnc2ccsc12)OC,316.11142,[M+H]+,20.0,test,COc1ccccc1C(CNc1ncnc2ccsc12)OC +517476,COc1ccccc1C(CNc1ncnc2ccsc12)OC,316.11142,[M+H]+,60.0,test,COc1ccccc1C(CNc1ncnc2ccsc12)OC +517477,COc1ccccc1C(CNc1ncnc2ccsc12)OC,316.11142,[M+H]+,30.0,test,COc1ccccc1C(CNc1ncnc2ccsc12)OC +517478,COc1ccccc1C(CNc1ncnc2ccsc12)OC,316.11142,[M+H]+,20.0,test,COc1ccccc1C(CNc1ncnc2ccsc12)OC +517479,CCC(=O)Nc1ccc(C(=O)N/N=C/c2sccc2C)cc1,316.11142,[M+H]+,20.0,test,CCC(=O)Nc1ccc(C(=O)N/N=C/c2sccc2C)cc1 +517480,CCC(=O)Nc1ccc(C(=O)N/N=C/c2sccc2C)cc1,316.11142,[M+H]+,20.0,test,CCC(=O)Nc1ccc(C(=O)N/N=C/c2sccc2C)cc1 +517481,CCC(=O)Nc1ccc(C(=O)N/N=C/c2sccc2C)cc1,316.11142,[M+H]+,60.0,test,CCC(=O)Nc1ccc(C(=O)N/N=C/c2sccc2C)cc1 +517482,CCC(=O)Nc1ccc(C(=O)N/N=C/c2sccc2C)cc1,316.11142,[M+H]+,30.0,test,CCC(=O)Nc1ccc(C(=O)N/N=C/c2sccc2C)cc1 +517483,CCC(=O)Nc1ccc(C(=O)N/N=C/c2sccc2C)cc1,316.11142,[M+H]+,20.0,test,CCC(=O)Nc1ccc(C(=O)N/N=C/c2sccc2C)cc1 +517484,CCC(=O)Nc1ccc(C(=O)N/N=C/c2sccc2C)cc1,316.11142,[M+H]+,30.0,test,CCC(=O)Nc1ccc(C(=O)N/N=C/c2sccc2C)cc1 +517485,CCC(=O)Nc1ccc(C(=O)N/N=C/c2sccc2C)cc1,316.11142,[M+H]+,60.0,test,CCC(=O)Nc1ccc(C(=O)N/N=C/c2sccc2C)cc1 +517486,CCC(=O)Nc1ccc(C(=O)N/N=C/c2sccc2C)cc1,316.11142,[M+H]+,20.0,test,CCC(=O)Nc1ccc(C(=O)N/N=C/c2sccc2C)cc1 +517487,Cc1cc(C)cc(N2CC(C(=O)Nc3nccs3)CC2=O)c1,316.11142,[M+H]+,20.0,test,Cc1cc(C)cc(N2CC(C(=O)Nc3nccs3)CC2=O)c1 +517488,Cc1cc(C)cc(N2CC(C(=O)Nc3nccs3)CC2=O)c1,316.11142,[M+H]+,20.0,test,Cc1cc(C)cc(N2CC(C(=O)Nc3nccs3)CC2=O)c1 +517489,Cc1cc(C)cc(N2CC(C(=O)Nc3nccs3)CC2=O)c1,316.11142,[M+H]+,60.0,test,Cc1cc(C)cc(N2CC(C(=O)Nc3nccs3)CC2=O)c1 +517490,Cc1cc(C)cc(N2CC(C(=O)Nc3nccs3)CC2=O)c1,316.11142,[M+H]+,15.0,test,Cc1cc(C)cc(N2CC(C(=O)Nc3nccs3)CC2=O)c1 +517491,Cc1cc(C)cc(N2CC(C(=O)Nc3nccs3)CC2=O)c1,316.11142,[M+H]+,20.0,test,Cc1cc(C)cc(N2CC(C(=O)Nc3nccs3)CC2=O)c1 +517492,O=c1c2cc(-c3cccs3)nn2ccn1CC1CCCOC1,316.11142,[M+H]+,20.0,test,O=c1c2cc(-c3cccs3)nn2ccn1CC1CCCOC1 +517493,O=c1c2cc(-c3cccs3)nn2ccn1CC1CCCOC1,316.11142,[M+H]+,20.0,test,O=c1c2cc(-c3cccs3)nn2ccn1CC1CCCOC1 +517494,O=c1c2cc(-c3cccs3)nn2ccn1CC1CCCOC1,316.11142,[M+H]+,45.0,test,O=c1c2cc(-c3cccs3)nn2ccn1CC1CCCOC1 +517495,O=c1c2cc(-c3cccs3)nn2ccn1CC1CCCOC1,316.11142,[M+H]+,60.0,test,O=c1c2cc(-c3cccs3)nn2ccn1CC1CCCOC1 +517496,O=c1c2cc(-c3cccs3)nn2ccn1CC1CCCOC1,316.11142,[M+H]+,20.0,test,O=c1c2cc(-c3cccs3)nn2ccn1CC1CCCOC1 +517497,O=C(Cn1c(NCCCO)nc2ccccc21)c1cccs1,316.11142,[M+H]+,20.0,test,O=C(Cn1c(NCCCO)nc2ccccc21)c1cccs1 +517498,O=C(Cn1c(NCCCO)nc2ccccc21)c1cccs1,316.11142,[M+H]+,20.0,test,O=C(Cn1c(NCCCO)nc2ccccc21)c1cccs1 +517499,O=C(Cn1c(NCCCO)nc2ccccc21)c1cccs1,316.11142,[M+H]+,60.0,test,O=C(Cn1c(NCCCO)nc2ccccc21)c1cccs1 +517500,O=C(Cn1c(NCCCO)nc2ccccc21)c1cccs1,316.11142,[M+H]+,20.0,test,O=C(Cn1c(NCCCO)nc2ccccc21)c1cccs1 +517501,O=C(Cn1c(NCCCO)nc2ccccc21)c1cccs1,316.11142,[M+H]+,60.0,test,O=C(Cn1c(NCCCO)nc2ccccc21)c1cccs1 +517502,Cc1cc(C(=O)NCCn2ccc(-c3cccs3)n2)c(C)o1,316.11142,[M+H]+,20.0,test,Cc1cc(C(=O)NCCn2ccc(-c3cccs3)n2)c(C)o1 +517503,Cc1cc(C(=O)NCCn2ccc(-c3cccs3)n2)c(C)o1,316.11142,[M+H]+,20.0,test,Cc1cc(C(=O)NCCn2ccc(-c3cccs3)n2)c(C)o1 +517504,Cc1cc(C(=O)NCCn2ccc(-c3cccs3)n2)c(C)o1,316.11142,[M+H]+,60.0,test,Cc1cc(C(=O)NCCn2ccc(-c3cccs3)n2)c(C)o1 +517505,Cc1cc(C(=O)NCCn2ccc(-c3cccs3)n2)c(C)o1,316.11142,[M+H]+,30.0,test,Cc1cc(C(=O)NCCn2ccc(-c3cccs3)n2)c(C)o1 +517506,Cc1cc(C(=O)NCCn2ccc(-c3cccs3)n2)c(C)o1,316.11142,[M+H]+,20.0,test,Cc1cc(C(=O)NCCn2ccc(-c3cccs3)n2)c(C)o1 +517507,Cc1nn(CCNC(=O)c2ccco2)c(C)c1-c1cccs1,316.11142,[M+H]+,20.0,test,Cc1nn(CCNC(=O)c2ccco2)c(C)c1-c1cccs1 +517508,Cc1nn(CCNC(=O)c2ccco2)c(C)c1-c1cccs1,316.11142,[M+H]+,20.0,test,Cc1nn(CCNC(=O)c2ccco2)c(C)c1-c1cccs1 +517509,Cc1nn(CCNC(=O)c2ccco2)c(C)c1-c1cccs1,316.11142,[M+H]+,60.0,test,Cc1nn(CCNC(=O)c2ccco2)c(C)c1-c1cccs1 +517510,Cc1nn(CCNC(=O)c2ccco2)c(C)c1-c1cccs1,316.11142,[M+H]+,30.0,test,Cc1nn(CCNC(=O)c2ccco2)c(C)c1-c1cccs1 +517511,Cc1nn(CCNC(=O)c2ccco2)c(C)c1-c1cccs1,316.11142,[M+H]+,20.0,test,Cc1nn(CCNC(=O)c2ccco2)c(C)c1-c1cccs1 +517512,Cc1nn(CCNC(=O)c2ccco2)c(C)c1-c1cccs1,316.11142,[M+H]+,60.0,test,Cc1nn(CCNC(=O)c2ccco2)c(C)c1-c1cccs1 +517513,Cc1nn(CCNC(=O)c2ccco2)c(C)c1-c1cccs1,316.11142,[M+H]+,30.0,test,Cc1nn(CCNC(=O)c2ccco2)c(C)c1-c1cccs1 +517514,Cc1nn(CCNC(=O)c2ccco2)c(C)c1-c1cccs1,316.11142,[M+H]+,20.0,test,Cc1nn(CCNC(=O)c2ccco2)c(C)c1-c1cccs1 +517515,CSCc1ccc(C(=O)Nc2c(C)n(Cc3ccncc3)nn2)o1,344.11757,[M+H]+,20.0,test,CSCc1ccc(C(=O)Nc2nnn(Cc3ccncc3)c2C)o1 +517516,CSCc1ccc(C(=O)Nc2c(C)n(Cc3ccncc3)nn2)o1,344.11757,[M+H]+,20.0,test,CSCc1ccc(C(=O)Nc2nnn(Cc3ccncc3)c2C)o1 +517517,CSCc1ccc(C(=O)Nc2c(C)n(Cc3ccncc3)nn2)o1,344.11757,[M+H]+,60.0,test,CSCc1ccc(C(=O)Nc2nnn(Cc3ccncc3)c2C)o1 +517518,CSCc1ccc(C(=O)Nc2c(C)n(Cc3ccncc3)nn2)o1,344.11757,[M+H]+,30.0,test,CSCc1ccc(C(=O)Nc2nnn(Cc3ccncc3)c2C)o1 +517519,CSCc1ccc(C(=O)Nc2c(C)n(Cc3ccncc3)nn2)o1,344.11757,[M+H]+,20.0,test,CSCc1ccc(C(=O)Nc2nnn(Cc3ccncc3)c2C)o1 +517520,Cc1c2nc(N3CC(OC(=O)c4cn(C)nn4)C3)sc2c(C)cc1,344.11757,[M+H]+,20.0,test,Cc1ccc(C)c2sc(N3CC(OC(=O)c4cn(C)nn4)C3)nc12 +517521,Cc1c2nc(N3CC(OC(=O)c4cn(C)nn4)C3)sc2c(C)cc1,344.11757,[M+H]+,20.0,test,Cc1ccc(C)c2sc(N3CC(OC(=O)c4cn(C)nn4)C3)nc12 +517522,Cc1c2nc(N3CC(OC(=O)c4cn(C)nn4)C3)sc2c(C)cc1,344.11757,[M+H]+,60.0,test,Cc1ccc(C)c2sc(N3CC(OC(=O)c4cn(C)nn4)C3)nc12 +517523,Cc1c2nc(N3CC(OC(=O)c4cn(C)nn4)C3)sc2c(C)cc1,344.11757,[M+H]+,30.0,test,Cc1ccc(C)c2sc(N3CC(OC(=O)c4cn(C)nn4)C3)nc12 +517524,Cc1c2nc(N3CC(OC(=O)c4cn(C)nn4)C3)sc2c(C)cc1,344.11757,[M+H]+,20.0,test,Cc1ccc(C)c2sc(N3CC(OC(=O)c4cn(C)nn4)C3)nc12 +517525,Cc1c2nc(N3CC(OC(=O)c4cn(C)nn4)C3)sc2c(C)cc1,344.11757,[M+H]+,60.0,test,Cc1ccc(C)c2sc(N3CC(OC(=O)c4cn(C)nn4)C3)nc12 +517526,Cc1c2nc(N3CC(OC(=O)c4cn(C)nn4)C3)sc2c(C)cc1,344.11757,[M+H]+,30.0,test,Cc1ccc(C)c2sc(N3CC(OC(=O)c4cn(C)nn4)C3)nc12 +517527,Cc1c2nc(N3CC(OC(=O)c4cn(C)nn4)C3)sc2c(C)cc1,344.11757,[M+H]+,20.0,test,Cc1ccc(C)c2sc(N3CC(OC(=O)c4cn(C)nn4)C3)nc12 +517528,Cn1c(-c2ccccn2)nn(CCNC(=O)Cc2cccs2)c1=O,344.11757,[M+H]+,20.0,test,Cn1c(-c2ccccn2)nn(CCNC(=O)Cc2cccs2)c1=O +517529,Cn1c(-c2ccccn2)nn(CCNC(=O)Cc2cccs2)c1=O,344.11757,[M+H]+,20.0,test,Cn1c(-c2ccccn2)nn(CCNC(=O)Cc2cccs2)c1=O +517530,Cn1c(-c2ccccn2)nn(CCNC(=O)Cc2cccs2)c1=O,344.11757,[M+H]+,60.0,test,Cn1c(-c2ccccn2)nn(CCNC(=O)Cc2cccs2)c1=O +517531,Cn1c(-c2ccccn2)nn(CCNC(=O)Cc2cccs2)c1=O,344.11757,[M+H]+,15.0,test,Cn1c(-c2ccccn2)nn(CCNC(=O)Cc2cccs2)c1=O +517532,Cn1c(-c2ccccn2)nn(CCNC(=O)Cc2cccs2)c1=O,344.11757,[M+H]+,20.0,test,Cn1c(-c2ccccn2)nn(CCNC(=O)Cc2cccs2)c1=O +517533,Cc1cc(C)n(-c2ccc(=O)n(CCNC(=O)c3cccs3)n2)n1,344.11757,[M+H]+,20.0,test,Cc1cc(C)n(-c2ccc(=O)n(CCNC(=O)c3cccs3)n2)n1 +517534,Cc1cc(C)n(-c2ccc(=O)n(CCNC(=O)c3cccs3)n2)n1,344.11757,[M+H]+,20.0,test,Cc1cc(C)n(-c2ccc(=O)n(CCNC(=O)c3cccs3)n2)n1 +517535,Cc1cc(C)n(-c2ccc(=O)n(CCNC(=O)c3cccs3)n2)n1,344.11757,[M+H]+,60.0,test,Cc1cc(C)n(-c2ccc(=O)n(CCNC(=O)c3cccs3)n2)n1 +517536,Cc1cc(C)n(-c2ccc(=O)n(CCNC(=O)c3cccs3)n2)n1,344.11757,[M+H]+,30.0,test,Cc1cc(C)n(-c2ccc(=O)n(CCNC(=O)c3cccs3)n2)n1 +517537,Cc1cc(C)n(-c2ccc(=O)n(CCNC(=O)c3cccs3)n2)n1,344.11757,[M+H]+,20.0,test,Cc1cc(C)n(-c2ccc(=O)n(CCNC(=O)c3cccs3)n2)n1 +517538,Cc1cc(C)n(-c2ccc(=O)n(CCNC(=O)c3cccs3)n2)n1,344.11757,[M+H]+,30.0,test,Cc1cc(C)n(-c2ccc(=O)n(CCNC(=O)c3cccs3)n2)n1 +517539,Cc1cc(C)n(-c2ccc(=O)n(CCNC(=O)c3cccs3)n2)n1,344.11757,[M+H]+,60.0,test,Cc1cc(C)n(-c2ccc(=O)n(CCNC(=O)c3cccs3)n2)n1 +517540,Cc1cc(C)n(-c2ccc(=O)n(CCNC(=O)c3cccs3)n2)n1,344.11757,[M+H]+,20.0,test,Cc1cc(C)n(-c2ccc(=O)n(CCNC(=O)c3cccs3)n2)n1 +517541,Cc1ccc(C)c2sc(N3CC(OC(=O)c4cn(C)nn4)C3)nc12,344.11757,[M+H]+,20.0,test,Cc1ccc(C)c2sc(N3CC(OC(=O)c4cn(C)nn4)C3)nc12 +517542,Cc1ccc(C)c2sc(N3CC(OC(=O)c4cn(C)nn4)C3)nc12,344.11757,[M+H]+,20.0,test,Cc1ccc(C)c2sc(N3CC(OC(=O)c4cn(C)nn4)C3)nc12 +517543,Cc1ccc(C)c2sc(N3CC(OC(=O)c4cn(C)nn4)C3)nc12,344.11757,[M+H]+,60.0,test,Cc1ccc(C)c2sc(N3CC(OC(=O)c4cn(C)nn4)C3)nc12 +517544,Cc1ccc(C)c2sc(N3CC(OC(=O)c4cn(C)nn4)C3)nc12,344.11757,[M+H]+,30.0,test,Cc1ccc(C)c2sc(N3CC(OC(=O)c4cn(C)nn4)C3)nc12 +517545,Cc1ccc(C)c2sc(N3CC(OC(=O)c4cn(C)nn4)C3)nc12,344.11757,[M+H]+,20.0,test,Cc1ccc(C)c2sc(N3CC(OC(=O)c4cn(C)nn4)C3)nc12 +517546,Cc1ccc(C)c2sc(N3CC(OC(=O)c4cn(C)nn4)C3)nc12,344.11757,[M+H]+,30.0,test,Cc1ccc(C)c2sc(N3CC(OC(=O)c4cn(C)nn4)C3)nc12 +517547,Cc1ccc(C)c2sc(N3CC(OC(=O)c4cn(C)nn4)C3)nc12,344.11757,[M+H]+,60.0,test,Cc1ccc(C)c2sc(N3CC(OC(=O)c4cn(C)nn4)C3)nc12 +517548,Cc1ccc(C)c2sc(N3CC(OC(=O)c4cn(C)nn4)C3)nc12,344.11757,[M+H]+,20.0,test,Cc1ccc(C)c2sc(N3CC(OC(=O)c4cn(C)nn4)C3)nc12 +517549,CSc1nnc(CSc2ncccn2)n1CCc1ccccc1,344.09981,[M+H]+,20.0,test,CSc1nnc(CSc2ncccn2)n1CCc1ccccc1 +517550,CSc1nnc(CSc2ncccn2)n1CCc1ccccc1,344.09981,[M+H]+,20.0,test,CSc1nnc(CSc2ncccn2)n1CCc1ccccc1 +517551,CSc1nnc(CSc2ncccn2)n1CCc1ccccc1,344.09981,[M+H]+,30.0,test,CSc1nnc(CSc2ncccn2)n1CCc1ccccc1 +517552,CSc1nnc(CSc2ncccn2)n1CCc1ccccc1,344.09981,[M+H]+,60.0,test,CSc1nnc(CSc2ncccn2)n1CCc1ccccc1 +517553,CSc1nnc(CSc2ncccn2)n1CCc1ccccc1,344.09981,[M+H]+,20.0,test,CSc1nnc(CSc2ncccn2)n1CCc1ccccc1 +517554,CSc1nnc(CSc2ncccn2)n1CCc1ccccc1,344.09981,[M+H]+,45.0,test,CSc1nnc(CSc2ncccn2)n1CCc1ccccc1 +517555,CSc1nnc(CSc2ncccn2)n1CCc1ccccc1,344.09981,[M+H]+,60.0,test,CSc1nnc(CSc2ncccn2)n1CCc1ccccc1 +517556,CSc1nnc(CSc2ncccn2)n1CCc1ccccc1,344.09981,[M+H]+,20.0,test,CSc1nnc(CSc2ncccn2)n1CCc1ccccc1 +517557,C[C@](N)(c1ccc(Cl)cc1)[C@](C)(N)c1ccc(Cl)cc1,309.09198,[M+H]+,20.0,test,C[C@](N)(c1ccc(Cl)cc1)[C@](C)(N)c1ccc(Cl)cc1 +517558,C[C@](N)(c1ccc(Cl)cc1)[C@](C)(N)c1ccc(Cl)cc1,309.09198,[M+H]+,20.0,test,C[C@](N)(c1ccc(Cl)cc1)[C@](C)(N)c1ccc(Cl)cc1 +517559,C[C@](N)(c1ccc(Cl)cc1)[C@](C)(N)c1ccc(Cl)cc1,309.09198,[M+H]+,60.0,test,C[C@](N)(c1ccc(Cl)cc1)[C@](C)(N)c1ccc(Cl)cc1 +517560,C[C@](N)(c1ccc(Cl)cc1)[C@](C)(N)c1ccc(Cl)cc1,309.09198,[M+H]+,15.0,test,C[C@](N)(c1ccc(Cl)cc1)[C@](C)(N)c1ccc(Cl)cc1 +517561,C[C@](N)(c1ccc(Cl)cc1)[C@](C)(N)c1ccc(Cl)cc1,309.09198,[M+H]+,20.0,test,C[C@](N)(c1ccc(Cl)cc1)[C@](C)(N)c1ccc(Cl)cc1 +517562,C[C@](N)(c1ccc(Cl)cc1)[C@](C)(N)c1ccc(Cl)cc1,309.09198,[M+H]+,20.0,test,C[C@](N)(c1ccc(Cl)cc1)[C@](C)(N)c1ccc(Cl)cc1 +517563,C[C@](N)(c1ccc(Cl)cc1)[C@](C)(N)c1ccc(Cl)cc1,309.09198,[M+H]+,20.0,test,C[C@](N)(c1ccc(Cl)cc1)[C@](C)(N)c1ccc(Cl)cc1 +517564,C[C@](N)(c1ccc(Cl)cc1)[C@](C)(N)c1ccc(Cl)cc1,309.09198,[M+H]+,60.0,test,C[C@](N)(c1ccc(Cl)cc1)[C@](C)(N)c1ccc(Cl)cc1 +517565,C[C@](N)(c1ccc(Cl)cc1)[C@](C)(N)c1ccc(Cl)cc1,309.09198,[M+H]+,15.0,test,C[C@](N)(c1ccc(Cl)cc1)[C@](C)(N)c1ccc(Cl)cc1 +517566,C[C@](N)(c1ccc(Cl)cc1)[C@](C)(N)c1ccc(Cl)cc1,309.09198,[M+H]+,20.0,test,C[C@](N)(c1ccc(Cl)cc1)[C@](C)(N)c1ccc(Cl)cc1 +517567,O=C(Nc1cn(Cc2nnc3CCCCn32)nc1)c1ccnn1CC(F)F,375.14989,[M-H]-,20.0,test,O=C(Nc1cnn(Cc2nnc3n2CCCC3)c1)c1ccnn1CC(F)F +517568,O=C(Nc1cn(Cc2nnc3CCCCn32)nc1)c1ccnn1CC(F)F,375.14989,[M-H]-,20.0,test,O=C(Nc1cnn(Cc2nnc3n2CCCC3)c1)c1ccnn1CC(F)F +517569,O=C(Nc1cn(Cc2nnc3CCCCn32)nc1)c1ccnn1CC(F)F,375.14989,[M-H]-,15.0,test,O=C(Nc1cnn(Cc2nnc3n2CCCC3)c1)c1ccnn1CC(F)F +517570,O=C(Nc1cn(Cc2nnc3CCCCn32)nc1)c1ccnn1CC(F)F,375.14989,[M-H]-,60.0,test,O=C(Nc1cnn(Cc2nnc3n2CCCC3)c1)c1ccnn1CC(F)F +517571,O=C(Nc1cn(Cc2nnc3CCCCn32)nc1)c1ccnn1CC(F)F,375.14989,[M-H]-,30.0,test,O=C(Nc1cnn(Cc2nnc3n2CCCC3)c1)c1ccnn1CC(F)F +517572,O=C(Nc1cn(Cc2nnc3CCCCn32)nc1)c1ccnn1CC(F)F,375.14989,[M-H]-,20.0,test,O=C(Nc1cnn(Cc2nnc3n2CCCC3)c1)c1ccnn1CC(F)F +517573,O=C(Nc1cn(Cc2nnc3CCCCn32)nc1)c1ccnn1CC(F)F,375.14989,[M-H]-,60.0,test,O=C(Nc1cnn(Cc2nnc3n2CCCC3)c1)c1ccnn1CC(F)F +517574,O=C(Nc1cn(Cc2nnc3CCCCn32)nc1)c1ccnn1CC(F)F,375.14989,[M-H]-,20.0,test,O=C(Nc1cnn(Cc2nnc3n2CCCC3)c1)c1ccnn1CC(F)F +517575,O=C(Nc1cn(Cc2nnc3CCCCn32)nc1)c1ccnn1CC(F)F,411.12657,[M+Cl]-,20.0,test,O=C(Nc1cnn(Cc2nnc3n2CCCC3)c1)c1ccnn1CC(F)F +517576,O=C(Nc1cn(Cc2nnc3CCCCn32)nc1)c1ccnn1CC(F)F,411.12657,[M+Cl]-,20.0,test,O=C(Nc1cnn(Cc2nnc3n2CCCC3)c1)c1ccnn1CC(F)F +517577,O=C(Nc1cn(Cc2nnc3CCCCn32)nc1)c1ccnn1CC(F)F,411.12657,[M+Cl]-,60.0,test,O=C(Nc1cnn(Cc2nnc3n2CCCC3)c1)c1ccnn1CC(F)F +517578,O=C(Nc1cn(Cc2nnc3CCCCn32)nc1)c1ccnn1CC(F)F,411.12657,[M+Cl]-,15.0,test,O=C(Nc1cnn(Cc2nnc3n2CCCC3)c1)c1ccnn1CC(F)F +517579,O=C(Nc1cn(Cc2nnc3CCCCn32)nc1)c1ccnn1CC(F)F,411.12657,[M+Cl]-,20.0,test,O=C(Nc1cnn(Cc2nnc3n2CCCC3)c1)c1ccnn1CC(F)F +517580,O=C(Nc1cn(Cc2nnc3CCCCn32)nc1)c1ccnn1CC(F)F,377.16444,[M+H]+,20.0,test,O=C(Nc1cnn(Cc2nnc3n2CCCC3)c1)c1ccnn1CC(F)F +517581,O=C(Nc1cn(Cc2nnc3CCCCn32)nc1)c1ccnn1CC(F)F,377.16444,[M+H]+,20.0,test,O=C(Nc1cnn(Cc2nnc3n2CCCC3)c1)c1ccnn1CC(F)F +517582,O=C(Nc1cn(Cc2nnc3CCCCn32)nc1)c1ccnn1CC(F)F,377.16444,[M+H]+,30.0,test,O=C(Nc1cnn(Cc2nnc3n2CCCC3)c1)c1ccnn1CC(F)F +517583,O=C(Nc1cn(Cc2nnc3CCCCn32)nc1)c1ccnn1CC(F)F,377.16444,[M+H]+,60.0,test,O=C(Nc1cnn(Cc2nnc3n2CCCC3)c1)c1ccnn1CC(F)F +517584,O=C(Nc1cn(Cc2nnc3CCCCn32)nc1)c1ccnn1CC(F)F,377.16444,[M+H]+,20.0,test,O=C(Nc1cnn(Cc2nnc3n2CCCC3)c1)c1ccnn1CC(F)F +517585,O=C(Nc1cn(Cc2nnc3CCCCn32)nc1)c1ccnn1CC(F)F,377.16444,[M+H]+,45.0,test,O=C(Nc1cnn(Cc2nnc3n2CCCC3)c1)c1ccnn1CC(F)F +517586,O=C(Nc1cn(Cc2nnc3CCCCn32)nc1)c1ccnn1CC(F)F,377.16444,[M+H]+,60.0,test,O=C(Nc1cnn(Cc2nnc3n2CCCC3)c1)c1ccnn1CC(F)F +517587,O=C(Nc1cn(Cc2nnc3CCCCn32)nc1)c1ccnn1CC(F)F,377.16444,[M+H]+,20.0,test,O=C(Nc1cnn(Cc2nnc3n2CCCC3)c1)c1ccnn1CC(F)F +517588,C[C@H]1Cc2c([nH]nc2C(=O)N2CCc3c(C2)c(C(F)(F)F)n[nH]3)[C@@H](C)O1,368.13398,[M-H]-,20.0,test,C[C@H]1Cc2c(C(=O)N3CCc4[nH]nc(C(F)(F)F)c4C3)n[nH]c2[C@@H](C)O1 +517589,C[C@H]1Cc2c([nH]nc2C(=O)N2CCc3c(C2)c(C(F)(F)F)n[nH]3)[C@@H](C)O1,368.13398,[M-H]-,20.0,test,C[C@H]1Cc2c(C(=O)N3CCc4[nH]nc(C(F)(F)F)c4C3)n[nH]c2[C@@H](C)O1 +517590,C[C@H]1Cc2c([nH]nc2C(=O)N2CCc3c(C2)c(C(F)(F)F)n[nH]3)[C@@H](C)O1,368.13398,[M-H]-,60.0,test,C[C@H]1Cc2c(C(=O)N3CCc4[nH]nc(C(F)(F)F)c4C3)n[nH]c2[C@@H](C)O1 +517591,C[C@H]1Cc2c([nH]nc2C(=O)N2CCc3c(C2)c(C(F)(F)F)n[nH]3)[C@@H](C)O1,368.13398,[M-H]-,30.0,test,C[C@H]1Cc2c(C(=O)N3CCc4[nH]nc(C(F)(F)F)c4C3)n[nH]c2[C@@H](C)O1 +517592,C[C@H]1Cc2c([nH]nc2C(=O)N2CCc3c(C2)c(C(F)(F)F)n[nH]3)[C@@H](C)O1,368.13398,[M-H]-,20.0,test,C[C@H]1Cc2c(C(=O)N3CCc4[nH]nc(C(F)(F)F)c4C3)n[nH]c2[C@@H](C)O1 +517593,C[C@H]1Cc2c([nH]nc2C(=O)N2CCc3c(C2)c(C(F)(F)F)n[nH]3)[C@@H](C)O1,368.13398,[M-H]-,60.0,test,C[C@H]1Cc2c(C(=O)N3CCc4[nH]nc(C(F)(F)F)c4C3)n[nH]c2[C@@H](C)O1 +517594,C[C@H]1Cc2c([nH]nc2C(=O)N2CCc3c(C2)c(C(F)(F)F)n[nH]3)[C@@H](C)O1,368.13398,[M-H]-,30.0,test,C[C@H]1Cc2c(C(=O)N3CCc4[nH]nc(C(F)(F)F)c4C3)n[nH]c2[C@@H](C)O1 +517595,C[C@H]1Cc2c([nH]nc2C(=O)N2CCc3c(C2)c(C(F)(F)F)n[nH]3)[C@@H](C)O1,368.13398,[M-H]-,20.0,test,C[C@H]1Cc2c(C(=O)N3CCc4[nH]nc(C(F)(F)F)c4C3)n[nH]c2[C@@H](C)O1 +517596,C[C@H]1Cc2c([nH]nc2C(=O)N2CCc3c(C2)c(C(F)(F)F)n[nH]3)[C@@H](C)O1,370.14853,[M+H]+,20.0,test,C[C@H]1Cc2c(C(=O)N3CCc4[nH]nc(C(F)(F)F)c4C3)n[nH]c2[C@@H](C)O1 +517597,C[C@H]1Cc2c([nH]nc2C(=O)N2CCc3c(C2)c(C(F)(F)F)n[nH]3)[C@@H](C)O1,370.14853,[M+H]+,20.0,test,C[C@H]1Cc2c(C(=O)N3CCc4[nH]nc(C(F)(F)F)c4C3)n[nH]c2[C@@H](C)O1 +517598,C[C@H]1Cc2c([nH]nc2C(=O)N2CCc3c(C2)c(C(F)(F)F)n[nH]3)[C@@H](C)O1,370.14853,[M+H]+,60.0,test,C[C@H]1Cc2c(C(=O)N3CCc4[nH]nc(C(F)(F)F)c4C3)n[nH]c2[C@@H](C)O1 +517599,C[C@H]1Cc2c([nH]nc2C(=O)N2CCc3c(C2)c(C(F)(F)F)n[nH]3)[C@@H](C)O1,370.14853,[M+H]+,30.0,test,C[C@H]1Cc2c(C(=O)N3CCc4[nH]nc(C(F)(F)F)c4C3)n[nH]c2[C@@H](C)O1 +517600,C[C@H]1Cc2c([nH]nc2C(=O)N2CCc3c(C2)c(C(F)(F)F)n[nH]3)[C@@H](C)O1,370.14853,[M+H]+,20.0,test,C[C@H]1Cc2c(C(=O)N3CCc4[nH]nc(C(F)(F)F)c4C3)n[nH]c2[C@@H](C)O1 +517601,C[C@H]1Cc2c([nH]nc2C(=O)N2CCc3c(C2)c(C(F)(F)F)n[nH]3)[C@@H](C)O1,370.14853,[M+H]+,60.0,test,C[C@H]1Cc2c(C(=O)N3CCc4[nH]nc(C(F)(F)F)c4C3)n[nH]c2[C@@H](C)O1 +517602,C[C@H]1Cc2c([nH]nc2C(=O)N2CCc3c(C2)c(C(F)(F)F)n[nH]3)[C@@H](C)O1,370.14853,[M+H]+,30.0,test,C[C@H]1Cc2c(C(=O)N3CCc4[nH]nc(C(F)(F)F)c4C3)n[nH]c2[C@@H](C)O1 +517603,C[C@H]1Cc2c([nH]nc2C(=O)N2CCc3c(C2)c(C(F)(F)F)n[nH]3)[C@@H](C)O1,370.14853,[M+H]+,20.0,test,C[C@H]1Cc2c(C(=O)N3CCc4[nH]nc(C(F)(F)F)c4C3)n[nH]c2[C@@H](C)O1 +517604,O=C(c1ccc(C(F)(F)F)cc1)N1CCOC2CCCCC21,314.13624,[M+H]+,20.0,test,O=C(c1ccc(C(F)(F)F)cc1)N1CCOC2CCCCC21 +517605,O=C(c1ccc(C(F)(F)F)cc1)N1CCOC2CCCCC21,314.13624,[M+H]+,20.0,test,O=C(c1ccc(C(F)(F)F)cc1)N1CCOC2CCCCC21 +517606,O=C(c1ccc(C(F)(F)F)cc1)N1CCOC2CCCCC21,314.13624,[M+H]+,60.0,test,O=C(c1ccc(C(F)(F)F)cc1)N1CCOC2CCCCC21 +517607,O=C(c1ccc(C(F)(F)F)cc1)N1CCOC2CCCCC21,314.13624,[M+H]+,30.0,test,O=C(c1ccc(C(F)(F)F)cc1)N1CCOC2CCCCC21 +517608,O=C(c1ccc(C(F)(F)F)cc1)N1CCOC2CCCCC21,314.13624,[M+H]+,20.0,test,O=C(c1ccc(C(F)(F)F)cc1)N1CCOC2CCCCC21 +517609,O=C(COc1ccccc1F)N1CCCCCC1c1nocn1,320.1405,[M+H]+,20.0,test,O=C(COc1ccccc1F)N1CCCCCC1c1ncon1 +517610,O=C(COc1ccccc1F)N1CCCCCC1c1nocn1,320.1405,[M+H]+,20.0,test,O=C(COc1ccccc1F)N1CCCCCC1c1ncon1 +517611,O=C(COc1ccccc1F)N1CCCCCC1c1nocn1,320.1405,[M+H]+,60.0,test,O=C(COc1ccccc1F)N1CCCCCC1c1ncon1 +517612,O=C(COc1ccccc1F)N1CCCCCC1c1nocn1,320.1405,[M+H]+,30.0,test,O=C(COc1ccccc1F)N1CCCCCC1c1ncon1 +517613,O=C(COc1ccccc1F)N1CCCCCC1c1nocn1,320.1405,[M+H]+,20.0,test,O=C(COc1ccccc1F)N1CCCCCC1c1ncon1 +517614,O=C(COc1ccccc1F)N1CCCCCC1c1nocn1,320.1405,[M+H]+,60.0,test,O=C(COc1ccccc1F)N1CCCCCC1c1ncon1 +517615,O=C(COc1ccccc1F)N1CCCCCC1c1nocn1,320.1405,[M+H]+,30.0,test,O=C(COc1ccccc1F)N1CCCCCC1c1ncon1 +517616,O=C(COc1ccccc1F)N1CCCCCC1c1nocn1,320.1405,[M+H]+,20.0,test,O=C(COc1ccccc1F)N1CCCCCC1c1ncon1 +517617,O=C(NC1CCC(O)CC1)c1nn(-c2ccccc2F)cc1O,320.1405,[M+H]+,20.0,test,O=C(NC1CCC(O)CC1)c1nn(-c2ccccc2F)cc1O +517618,O=C(NC1CCC(O)CC1)c1nn(-c2ccccc2F)cc1O,320.1405,[M+H]+,20.0,test,O=C(NC1CCC(O)CC1)c1nn(-c2ccccc2F)cc1O +517619,O=C(NC1CCC(O)CC1)c1nn(-c2ccccc2F)cc1O,320.1405,[M+H]+,60.0,test,O=C(NC1CCC(O)CC1)c1nn(-c2ccccc2F)cc1O +517620,O=C(NC1CCC(O)CC1)c1nn(-c2ccccc2F)cc1O,320.1405,[M+H]+,30.0,test,O=C(NC1CCC(O)CC1)c1nn(-c2ccccc2F)cc1O +517621,O=C(NC1CCC(O)CC1)c1nn(-c2ccccc2F)cc1O,320.1405,[M+H]+,20.0,test,O=C(NC1CCC(O)CC1)c1nn(-c2ccccc2F)cc1O +517622,O=C(NC1CCC(O)CC1)c1nn(-c2ccccc2F)cc1O,320.1405,[M+H]+,60.0,test,O=C(NC1CCC(O)CC1)c1nn(-c2ccccc2F)cc1O +517623,O=C(NC1CCC(O)CC1)c1nn(-c2ccccc2F)cc1O,320.1405,[M+H]+,30.0,test,O=C(NC1CCC(O)CC1)c1nn(-c2ccccc2F)cc1O +517624,O=C(NC1CCC(O)CC1)c1nn(-c2ccccc2F)cc1O,320.1405,[M+H]+,20.0,test,O=C(NC1CCC(O)CC1)c1nn(-c2ccccc2F)cc1O +517625,CN1CC(=O)N(CC(=O)N2CCCC2c2ccc(F)cc2)C1=O,320.1405,[M+H]+,30.0,test,CN1CC(=O)N(CC(=O)N2CCCC2c2ccc(F)cc2)C1=O +517626,CN1CC(=O)N(CC(=O)N2CCCC2c2ccc(F)cc2)C1=O,320.1405,[M+H]+,30.0,test,CN1CC(=O)N(CC(=O)N2CCCC2c2ccc(F)cc2)C1=O +517627,CN1CC(=O)N(CC(=O)N2CCCC2c2ccc(F)cc2)C1=O,320.1405,[M+H]+,20.0,test,CN1CC(=O)N(CC(=O)N2CCCC2c2ccc(F)cc2)C1=O +517628,CN1CC(=O)N(CC(=O)N2CCCC2c2ccc(F)cc2)C1=O,320.1405,[M+H]+,60.0,test,CN1CC(=O)N(CC(=O)N2CCCC2c2ccc(F)cc2)C1=O +517629,CN1CC(=O)N(CC(=O)N2CCCC2c2ccc(F)cc2)C1=O,320.1405,[M+H]+,30.0,test,CN1CC(=O)N(CC(=O)N2CCCC2c2ccc(F)cc2)C1=O +517630,Cc1noc(C2CCN(C(C(=O)O)c3ccccc3F)CC2)n1,320.1405,[M+H]+,20.0,test,Cc1noc(C2CCN(C(C(=O)O)c3ccccc3F)CC2)n1 +517631,Cc1noc(C2CCN(C(C(=O)O)c3ccccc3F)CC2)n1,320.1405,[M+H]+,20.0,test,Cc1noc(C2CCN(C(C(=O)O)c3ccccc3F)CC2)n1 +517632,Cc1noc(C2CCN(C(C(=O)O)c3ccccc3F)CC2)n1,320.1405,[M+H]+,60.0,test,Cc1noc(C2CCN(C(C(=O)O)c3ccccc3F)CC2)n1 +517633,Cc1noc(C2CCN(C(C(=O)O)c3ccccc3F)CC2)n1,320.1405,[M+H]+,30.0,test,Cc1noc(C2CCN(C(C(=O)O)c3ccccc3F)CC2)n1 +517634,Cc1noc(C2CCN(C(C(=O)O)c3ccccc3F)CC2)n1,320.1405,[M+H]+,20.0,test,Cc1noc(C2CCN(C(C(=O)O)c3ccccc3F)CC2)n1 +517635,Cc1noc(C2CCN(C(C(=O)O)c3ccccc3F)CC2)n1,320.1405,[M+H]+,60.0,test,Cc1noc(C2CCN(C(C(=O)O)c3ccccc3F)CC2)n1 +517636,Cc1noc(C2CCN(C(C(=O)O)c3ccccc3F)CC2)n1,320.1405,[M+H]+,30.0,test,Cc1noc(C2CCN(C(C(=O)O)c3ccccc3F)CC2)n1 +517637,Cc1noc(C2CCN(C(C(=O)O)c3ccccc3F)CC2)n1,320.1405,[M+H]+,20.0,test,Cc1noc(C2CCN(C(C(=O)O)c3ccccc3F)CC2)n1 +517638,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21,364.13142,[M+FA]-,20.0,test,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21 +517639,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21,364.13142,[M+FA]-,60.0,test,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21 +517640,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21,364.13142,[M+FA]-,15.0,test,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21 +517641,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21,364.13142,[M+FA]-,20.0,test,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21 +517642,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21,320.1405,[M+H]+,20.0,test,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21 +517643,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21,320.1405,[M+H]+,20.0,test,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21 +517644,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21,320.1405,[M+H]+,60.0,test,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21 +517645,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21,320.1405,[M+H]+,30.0,test,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21 +517646,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21,320.1405,[M+H]+,20.0,test,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21 +517647,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21,320.1405,[M+H]+,60.0,test,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21 +517648,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21,320.1405,[M+H]+,30.0,test,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21 +517649,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21,320.1405,[M+H]+,20.0,test,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21 +517650,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21,320.1405,[M+H]+,20.0,test,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21 +517651,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21,320.1405,[M+H]+,20.0,test,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21 +517652,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21,320.1405,[M+H]+,60.0,test,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21 +517653,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21,320.1405,[M+H]+,30.0,test,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21 +517654,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21,320.1405,[M+H]+,20.0,test,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21 +517655,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21,320.1405,[M+H]+,60.0,test,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21 +517656,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21,320.1405,[M+H]+,30.0,test,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21 +517657,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21,320.1405,[M+H]+,20.0,test,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21 +517658,O=C(COc1ccc(F)cc1)Nc1cnn(C2CCOCC2)c1,318.12594,[M-H]-,20.0,test,O=C(COc1ccc(F)cc1)Nc1cnn(C2CCOCC2)c1 +517659,O=C(COc1ccc(F)cc1)Nc1cnn(C2CCOCC2)c1,318.12594,[M-H]-,20.0,test,O=C(COc1ccc(F)cc1)Nc1cnn(C2CCOCC2)c1 +517660,O=C(COc1ccc(F)cc1)Nc1cnn(C2CCOCC2)c1,318.12594,[M-H]-,60.0,test,O=C(COc1ccc(F)cc1)Nc1cnn(C2CCOCC2)c1 +517661,O=C(COc1ccc(F)cc1)Nc1cnn(C2CCOCC2)c1,318.12594,[M-H]-,30.0,test,O=C(COc1ccc(F)cc1)Nc1cnn(C2CCOCC2)c1 +517662,O=C(COc1ccc(F)cc1)Nc1cnn(C2CCOCC2)c1,318.12594,[M-H]-,20.0,test,O=C(COc1ccc(F)cc1)Nc1cnn(C2CCOCC2)c1 +517663,O=C(COc1ccc(F)cc1)Nc1cnn(C2CCOCC2)c1,364.13142,[M+FA]-,20.0,test,O=C(COc1ccc(F)cc1)Nc1cnn(C2CCOCC2)c1 +517664,O=C(COc1ccc(F)cc1)Nc1cnn(C2CCOCC2)c1,364.13142,[M+FA]-,20.0,test,O=C(COc1ccc(F)cc1)Nc1cnn(C2CCOCC2)c1 +517665,O=C(COc1ccc(F)cc1)Nc1cnn(C2CCOCC2)c1,364.13142,[M+FA]-,60.0,test,O=C(COc1ccc(F)cc1)Nc1cnn(C2CCOCC2)c1 +517666,O=C(COc1ccc(F)cc1)Nc1cnn(C2CCOCC2)c1,364.13142,[M+FA]-,30.0,test,O=C(COc1ccc(F)cc1)Nc1cnn(C2CCOCC2)c1 +517667,O=C(COc1ccc(F)cc1)Nc1cnn(C2CCOCC2)c1,364.13142,[M+FA]-,20.0,test,O=C(COc1ccc(F)cc1)Nc1cnn(C2CCOCC2)c1 +517668,O=C(COc1ccc(F)cc1)Nc1cnn(C2CCOCC2)c1,364.13142,[M+FA]-,60.0,test,O=C(COc1ccc(F)cc1)Nc1cnn(C2CCOCC2)c1 +517669,O=C(COc1ccc(F)cc1)Nc1cnn(C2CCOCC2)c1,364.13142,[M+FA]-,30.0,test,O=C(COc1ccc(F)cc1)Nc1cnn(C2CCOCC2)c1 +517670,O=C(COc1ccc(F)cc1)Nc1cnn(C2CCOCC2)c1,364.13142,[M+FA]-,20.0,test,O=C(COc1ccc(F)cc1)Nc1cnn(C2CCOCC2)c1 +517671,O=C(NCC(=O)N1CCC1)C1CC(=O)N(c2ccc(F)cc2)C1,318.12594,[M-H]-,20.0,test,O=C(NCC(=O)N1CCC1)C1CC(=O)N(c2ccc(F)cc2)C1 +517672,O=C(NCC(=O)N1CCC1)C1CC(=O)N(c2ccc(F)cc2)C1,318.12594,[M-H]-,20.0,test,O=C(NCC(=O)N1CCC1)C1CC(=O)N(c2ccc(F)cc2)C1 +517673,O=C(NCC(=O)N1CCC1)C1CC(=O)N(c2ccc(F)cc2)C1,318.12594,[M-H]-,60.0,test,O=C(NCC(=O)N1CCC1)C1CC(=O)N(c2ccc(F)cc2)C1 +517674,O=C(NCC(=O)N1CCC1)C1CC(=O)N(c2ccc(F)cc2)C1,364.13142,[M+FA]-,20.0,test,O=C(NCC(=O)N1CCC1)C1CC(=O)N(c2ccc(F)cc2)C1 +517675,O=C(NCC(=O)N1CCC1)C1CC(=O)N(c2ccc(F)cc2)C1,364.13142,[M+FA]-,20.0,test,O=C(NCC(=O)N1CCC1)C1CC(=O)N(c2ccc(F)cc2)C1 +517676,O=C(NCC(=O)N1CCC1)C1CC(=O)N(c2ccc(F)cc2)C1,364.13142,[M+FA]-,60.0,test,O=C(NCC(=O)N1CCC1)C1CC(=O)N(c2ccc(F)cc2)C1 +517677,O=C(NCC(=O)N1CCC1)C1CC(=O)N(c2ccc(F)cc2)C1,364.13142,[M+FA]-,15.0,test,O=C(NCC(=O)N1CCC1)C1CC(=O)N(c2ccc(F)cc2)C1 +517678,O=C(NCC(=O)N1CCC1)C1CC(=O)N(c2ccc(F)cc2)C1,364.13142,[M+FA]-,20.0,test,O=C(NCC(=O)N1CCC1)C1CC(=O)N(c2ccc(F)cc2)C1 +517679,NC(=O)C1CCN(C2CC(=O)N(c3cccc(F)c3)C2=O)CC1,318.12594,[M-H]-,20.0,test,NC(=O)C1CCN(C2CC(=O)N(c3cccc(F)c3)C2=O)CC1 +517680,NC(=O)C1CCN(C2CC(=O)N(c3cccc(F)c3)C2=O)CC1,318.12594,[M-H]-,20.0,test,NC(=O)C1CCN(C2CC(=O)N(c3cccc(F)c3)C2=O)CC1 +517681,NC(=O)C1CCN(C2CC(=O)N(c3cccc(F)c3)C2=O)CC1,318.12594,[M-H]-,60.0,test,NC(=O)C1CCN(C2CC(=O)N(c3cccc(F)c3)C2=O)CC1 +517682,NC(=O)C1CCN(C2CC(=O)N(c3cccc(F)c3)C2=O)CC1,318.12594,[M-H]-,30.0,test,NC(=O)C1CCN(C2CC(=O)N(c3cccc(F)c3)C2=O)CC1 +517683,NC(=O)C1CCN(C2CC(=O)N(c3cccc(F)c3)C2=O)CC1,318.12594,[M-H]-,20.0,test,NC(=O)C1CCN(C2CC(=O)N(c3cccc(F)c3)C2=O)CC1 +517684,O=C(NCCN1CCOCC1)c1c[nH]c2c(F)cccc2c1=O,318.12594,[M-H]-,20.0,test,O=C(NCCN1CCOCC1)c1c[nH]c2c(F)cccc2c1=O +517685,O=C(NCCN1CCOCC1)c1c[nH]c2c(F)cccc2c1=O,318.12594,[M-H]-,20.0,test,O=C(NCCN1CCOCC1)c1c[nH]c2c(F)cccc2c1=O +517686,O=C(NCCN1CCOCC1)c1c[nH]c2c(F)cccc2c1=O,318.12594,[M-H]-,60.0,test,O=C(NCCN1CCOCC1)c1c[nH]c2c(F)cccc2c1=O +517687,O=C(NCCN1CCOCC1)c1c[nH]c2c(F)cccc2c1=O,318.12594,[M-H]-,20.0,test,O=C(NCCN1CCOCC1)c1c[nH]c2c(F)cccc2c1=O +517688,O=C(NCCN1CCOCC1)c1c[nH]c2c(F)cccc2c1=O,318.12594,[M-H]-,60.0,test,O=C(NCCN1CCOCC1)c1c[nH]c2c(F)cccc2c1=O +517689,O=C(NCCN1CCOCC1)c1c[nH]c2c(F)cccc2c1=O,318.12594,[M-H]-,20.0,test,O=C(NCCN1CCOCC1)c1c[nH]c2c(F)cccc2c1=O +517690,Cc1ccc(NC(=O)CCc2c(C)[nH]c(=O)n(C)c2=O)cc1F,318.12594,[M-H]-,20.0,test,Cc1ccc(NC(=O)CCc2c(C)[nH]c(=O)n(C)c2=O)cc1F +517691,Cc1ccc(NC(=O)CCc2c(C)[nH]c(=O)n(C)c2=O)cc1F,318.12594,[M-H]-,20.0,test,Cc1ccc(NC(=O)CCc2c(C)[nH]c(=O)n(C)c2=O)cc1F +517692,Cc1ccc(NC(=O)CCc2c(C)[nH]c(=O)n(C)c2=O)cc1F,318.12594,[M-H]-,45.0,test,Cc1ccc(NC(=O)CCc2c(C)[nH]c(=O)n(C)c2=O)cc1F +517693,Cc1ccc(NC(=O)CCc2c(C)[nH]c(=O)n(C)c2=O)cc1F,318.12594,[M-H]-,60.0,test,Cc1ccc(NC(=O)CCc2c(C)[nH]c(=O)n(C)c2=O)cc1F +517694,Cc1ccc(NC(=O)CCc2c(C)[nH]c(=O)n(C)c2=O)cc1F,318.12594,[M-H]-,20.0,test,Cc1ccc(NC(=O)CCc2c(C)[nH]c(=O)n(C)c2=O)cc1F +517695,Cc1ccc(NC(=O)CCc2c(C)[nH]c(=O)n(C)c2=O)cc1F,318.12594,[M-H]-,45.0,test,Cc1ccc(NC(=O)CCc2c(C)[nH]c(=O)n(C)c2=O)cc1F +517696,Cc1ccc(NC(=O)CCc2c(C)[nH]c(=O)n(C)c2=O)cc1F,318.12594,[M-H]-,60.0,test,Cc1ccc(NC(=O)CCc2c(C)[nH]c(=O)n(C)c2=O)cc1F +517697,Cc1ccc(NC(=O)CCc2c(C)[nH]c(=O)n(C)c2=O)cc1F,318.12594,[M-H]-,20.0,test,Cc1ccc(NC(=O)CCc2c(C)[nH]c(=O)n(C)c2=O)cc1F +517698,O=C(NCC(=O)N1CCC1)C1CC(=O)N(c2ccc(F)cc2)C1,320.1405,[M+H]+,20.0,test,O=C(NCC(=O)N1CCC1)C1CC(=O)N(c2ccc(F)cc2)C1 +517699,O=C(NCC(=O)N1CCC1)C1CC(=O)N(c2ccc(F)cc2)C1,320.1405,[M+H]+,20.0,test,O=C(NCC(=O)N1CCC1)C1CC(=O)N(c2ccc(F)cc2)C1 +517700,O=C(NCC(=O)N1CCC1)C1CC(=O)N(c2ccc(F)cc2)C1,320.1405,[M+H]+,60.0,test,O=C(NCC(=O)N1CCC1)C1CC(=O)N(c2ccc(F)cc2)C1 +517701,O=C(NCC(=O)N1CCC1)C1CC(=O)N(c2ccc(F)cc2)C1,320.1405,[M+H]+,30.0,test,O=C(NCC(=O)N1CCC1)C1CC(=O)N(c2ccc(F)cc2)C1 +517702,O=C(NCC(=O)N1CCC1)C1CC(=O)N(c2ccc(F)cc2)C1,320.1405,[M+H]+,20.0,test,O=C(NCC(=O)N1CCC1)C1CC(=O)N(c2ccc(F)cc2)C1 +517703,O=C(NCCN1CCOCC1)c1c[nH]c2c(F)cccc2c1=O,320.1405,[M+H]+,20.0,test,O=C(NCCN1CCOCC1)c1c[nH]c2c(F)cccc2c1=O +517704,O=C(NCCN1CCOCC1)c1c[nH]c2c(F)cccc2c1=O,320.1405,[M+H]+,20.0,test,O=C(NCCN1CCOCC1)c1c[nH]c2c(F)cccc2c1=O +517705,O=C(NCCN1CCOCC1)c1c[nH]c2c(F)cccc2c1=O,320.1405,[M+H]+,60.0,test,O=C(NCCN1CCOCC1)c1c[nH]c2c(F)cccc2c1=O +517706,O=C(NCCN1CCOCC1)c1c[nH]c2c(F)cccc2c1=O,320.1405,[M+H]+,30.0,test,O=C(NCCN1CCOCC1)c1c[nH]c2c(F)cccc2c1=O +517707,O=C(NCCN1CCOCC1)c1c[nH]c2c(F)cccc2c1=O,320.1405,[M+H]+,20.0,test,O=C(NCCN1CCOCC1)c1c[nH]c2c(F)cccc2c1=O +517708,O=C(NCCN1CCOCC1)c1c[nH]c2c(F)cccc2c1=O,320.1405,[M+H]+,60.0,test,O=C(NCCN1CCOCC1)c1c[nH]c2c(F)cccc2c1=O +517709,O=C(NCCN1CCOCC1)c1c[nH]c2c(F)cccc2c1=O,320.1405,[M+H]+,30.0,test,O=C(NCCN1CCOCC1)c1c[nH]c2c(F)cccc2c1=O +517710,O=C(NCCN1CCOCC1)c1c[nH]c2c(F)cccc2c1=O,320.1405,[M+H]+,20.0,test,O=C(NCCN1CCOCC1)c1c[nH]c2c(F)cccc2c1=O +517711,Cc1ccc(NC(=O)CCc2c(C)[nH]c(=O)n(C)c2=O)cc1F,302.12994,[M+H-H2O]+,20.0,test,Cc1ccc(NC(=O)CCc2c(C)[nH]c(=O)n(C)c2=O)cc1F +517712,Cc1ccc(NC(=O)CCc2c(C)[nH]c(=O)n(C)c2=O)cc1F,302.12994,[M+H-H2O]+,20.0,test,Cc1ccc(NC(=O)CCc2c(C)[nH]c(=O)n(C)c2=O)cc1F +517713,Cc1ccc(NC(=O)CCc2c(C)[nH]c(=O)n(C)c2=O)cc1F,302.12994,[M+H-H2O]+,60.0,test,Cc1ccc(NC(=O)CCc2c(C)[nH]c(=O)n(C)c2=O)cc1F +517714,Cc1ccc(NC(=O)CCc2c(C)[nH]c(=O)n(C)c2=O)cc1F,302.12994,[M+H-H2O]+,20.0,test,Cc1ccc(NC(=O)CCc2c(C)[nH]c(=O)n(C)c2=O)cc1F +517715,Cc1ccc(NC(=O)CCc2c(C)[nH]c(=O)n(C)c2=O)cc1F,302.12994,[M+H-H2O]+,60.0,test,Cc1ccc(NC(=O)CCc2c(C)[nH]c(=O)n(C)c2=O)cc1F +517716,Cc1ccc(NC(=O)CCc2c(C)[nH]c(=O)n(C)c2=O)cc1F,320.1405,[M+H]+,20.0,test,Cc1ccc(NC(=O)CCc2c(C)[nH]c(=O)n(C)c2=O)cc1F +517717,Cc1ccc(NC(=O)CCc2c(C)[nH]c(=O)n(C)c2=O)cc1F,320.1405,[M+H]+,20.0,test,Cc1ccc(NC(=O)CCc2c(C)[nH]c(=O)n(C)c2=O)cc1F +517718,Cc1ccc(NC(=O)CCc2c(C)[nH]c(=O)n(C)c2=O)cc1F,320.1405,[M+H]+,15.0,test,Cc1ccc(NC(=O)CCc2c(C)[nH]c(=O)n(C)c2=O)cc1F +517719,Cc1ccc(NC(=O)CCc2c(C)[nH]c(=O)n(C)c2=O)cc1F,320.1405,[M+H]+,60.0,test,Cc1ccc(NC(=O)CCc2c(C)[nH]c(=O)n(C)c2=O)cc1F +517720,Cc1ccc(NC(=O)CCc2c(C)[nH]c(=O)n(C)c2=O)cc1F,320.1405,[M+H]+,20.0,test,Cc1ccc(NC(=O)CCc2c(C)[nH]c(=O)n(C)c2=O)cc1F +517721,Cc1ccc(NC(=O)CCc2c(C)[nH]c(=O)n(C)c2=O)cc1F,320.1405,[M+H]+,45.0,test,Cc1ccc(NC(=O)CCc2c(C)[nH]c(=O)n(C)c2=O)cc1F +517722,Cc1ccc(NC(=O)CCc2c(C)[nH]c(=O)n(C)c2=O)cc1F,320.1405,[M+H]+,20.0,test,Cc1ccc(NC(=O)CCc2c(C)[nH]c(=O)n(C)c2=O)cc1F +517723,Cc1ccc(NC(=O)CCc2c(C)[nH]c(=O)n(C)c2=O)cc1F,320.1405,[M+H]+,60.0,test,Cc1ccc(NC(=O)CCc2c(C)[nH]c(=O)n(C)c2=O)cc1F +517724,NC(=O)C1CCN(C2CC(=O)N(c3cccc(F)c3)C2=O)CC1,320.1405,[M+H]+,20.0,test,NC(=O)C1CCN(C2CC(=O)N(c3cccc(F)c3)C2=O)CC1 +517725,NC(=O)C1CCN(C2CC(=O)N(c3cccc(F)c3)C2=O)CC1,320.1405,[M+H]+,20.0,test,NC(=O)C1CCN(C2CC(=O)N(c3cccc(F)c3)C2=O)CC1 +517726,NC(=O)C1CCN(C2CC(=O)N(c3cccc(F)c3)C2=O)CC1,320.1405,[M+H]+,60.0,test,NC(=O)C1CCN(C2CC(=O)N(c3cccc(F)c3)C2=O)CC1 +517727,NC(=O)C1CCN(C2CC(=O)N(c3cccc(F)c3)C2=O)CC1,320.1405,[M+H]+,30.0,test,NC(=O)C1CCN(C2CC(=O)N(c3cccc(F)c3)C2=O)CC1 +517728,NC(=O)C1CCN(C2CC(=O)N(c3cccc(F)c3)C2=O)CC1,320.1405,[M+H]+,20.0,test,NC(=O)C1CCN(C2CC(=O)N(c3cccc(F)c3)C2=O)CC1 +517729,NC(=O)C1CCN(C2CC(=O)N(c3cccc(F)c3)C2=O)CC1,320.1405,[M+H]+,60.0,test,NC(=O)C1CCN(C2CC(=O)N(c3cccc(F)c3)C2=O)CC1 +517730,NC(=O)C1CCN(C2CC(=O)N(c3cccc(F)c3)C2=O)CC1,320.1405,[M+H]+,30.0,test,NC(=O)C1CCN(C2CC(=O)N(c3cccc(F)c3)C2=O)CC1 +517731,NC(=O)C1CCN(C2CC(=O)N(c3cccc(F)c3)C2=O)CC1,320.1405,[M+H]+,20.0,test,NC(=O)C1CCN(C2CC(=O)N(c3cccc(F)c3)C2=O)CC1 +517732,Cc1ccc(=O)n(C(C)C(=O)NCCOc2ccc(F)cc2)n1,320.1405,[M+H]+,20.0,test,Cc1ccc(=O)n(C(C)C(=O)NCCOc2ccc(F)cc2)n1 +517733,Cc1ccc(=O)n(C(C)C(=O)NCCOc2ccc(F)cc2)n1,320.1405,[M+H]+,20.0,test,Cc1ccc(=O)n(C(C)C(=O)NCCOc2ccc(F)cc2)n1 +517734,Cc1ccc(=O)n(C(C)C(=O)NCCOc2ccc(F)cc2)n1,320.1405,[M+H]+,15.0,test,Cc1ccc(=O)n(C(C)C(=O)NCCOc2ccc(F)cc2)n1 +517735,Cc1ccc(=O)n(C(C)C(=O)NCCOc2ccc(F)cc2)n1,320.1405,[M+H]+,60.0,test,Cc1ccc(=O)n(C(C)C(=O)NCCOc2ccc(F)cc2)n1 +517736,Cc1ccc(=O)n(C(C)C(=O)NCCOc2ccc(F)cc2)n1,320.1405,[M+H]+,30.0,test,Cc1ccc(=O)n(C(C)C(=O)NCCOc2ccc(F)cc2)n1 +517737,Cc1ccc(=O)n(C(C)C(=O)NCCOc2ccc(F)cc2)n1,320.1405,[M+H]+,20.0,test,Cc1ccc(=O)n(C(C)C(=O)NCCOc2ccc(F)cc2)n1 +517738,Cc1ccc(=O)n(C(C)C(=O)NCCOc2ccc(F)cc2)n1,320.1405,[M+H]+,20.0,test,Cc1ccc(=O)n(C(C)C(=O)NCCOc2ccc(F)cc2)n1 +517739,Cc1ccc(=O)n(C(C)C(=O)NCCOc2ccc(F)cc2)n1,320.1405,[M+H]+,60.0,test,Cc1ccc(=O)n(C(C)C(=O)NCCOc2ccc(F)cc2)n1 +517740,Cc1ccc(C(=O)N2CCC(N3C(=O)CNC3=O)CC2)cc1F,320.1405,[M+H]+,20.0,test,Cc1ccc(C(=O)N2CCC(N3C(=O)CNC3=O)CC2)cc1F +517741,Cc1ccc(C(=O)N2CCC(N3C(=O)CNC3=O)CC2)cc1F,320.1405,[M+H]+,20.0,test,Cc1ccc(C(=O)N2CCC(N3C(=O)CNC3=O)CC2)cc1F +517742,Cc1ccc(C(=O)N2CCC(N3C(=O)CNC3=O)CC2)cc1F,320.1405,[M+H]+,60.0,test,Cc1ccc(C(=O)N2CCC(N3C(=O)CNC3=O)CC2)cc1F +517743,Cc1ccc(C(=O)N2CCC(N3C(=O)CNC3=O)CC2)cc1F,320.1405,[M+H]+,30.0,test,Cc1ccc(C(=O)N2CCC(N3C(=O)CNC3=O)CC2)cc1F +517744,Cc1ccc(C(=O)N2CCC(N3C(=O)CNC3=O)CC2)cc1F,320.1405,[M+H]+,20.0,test,Cc1ccc(C(=O)N2CCC(N3C(=O)CNC3=O)CC2)cc1F +517745,O=C(COc1ccc(F)cc1)Nc1cnn(C2CCOCC2)c1,320.1405,[M+H]+,20.0,test,O=C(COc1ccc(F)cc1)Nc1cnn(C2CCOCC2)c1 +517746,O=C(COc1ccc(F)cc1)Nc1cnn(C2CCOCC2)c1,320.1405,[M+H]+,20.0,test,O=C(COc1ccc(F)cc1)Nc1cnn(C2CCOCC2)c1 +517747,O=C(COc1ccc(F)cc1)Nc1cnn(C2CCOCC2)c1,320.1405,[M+H]+,60.0,test,O=C(COc1ccc(F)cc1)Nc1cnn(C2CCOCC2)c1 +517748,O=C(COc1ccc(F)cc1)Nc1cnn(C2CCOCC2)c1,320.1405,[M+H]+,30.0,test,O=C(COc1ccc(F)cc1)Nc1cnn(C2CCOCC2)c1 +517749,O=C(COc1ccc(F)cc1)Nc1cnn(C2CCOCC2)c1,320.1405,[M+H]+,20.0,test,O=C(COc1ccc(F)cc1)Nc1cnn(C2CCOCC2)c1 +517750,O=C(COc1ccc(F)cc1)Nc1cnn(C2CCOCC2)c1,320.1405,[M+H]+,30.0,test,O=C(COc1ccc(F)cc1)Nc1cnn(C2CCOCC2)c1 +517751,O=C(COc1ccc(F)cc1)Nc1cnn(C2CCOCC2)c1,320.1405,[M+H]+,20.0,test,O=C(COc1ccc(F)cc1)Nc1cnn(C2CCOCC2)c1 +517752,O=C(COc1ccc(F)cc1)Nc1cnn(C2CCOCC2)c1,320.1405,[M+H]+,60.0,test,O=C(COc1ccc(F)cc1)Nc1cnn(C2CCOCC2)c1 +517753,O=C(O)CNC(=O)c1ccc(NC(=O)CC2C=CCC2)cc1,301.11938,[M-H]-,20.0,test,O=C(O)CNC(=O)c1ccc(NC(=O)CC2C=CCC2)cc1 +517754,O=C(O)CNC(=O)c1ccc(NC(=O)CC2C=CCC2)cc1,301.11938,[M-H]-,20.0,test,O=C(O)CNC(=O)c1ccc(NC(=O)CC2C=CCC2)cc1 +517755,O=C(O)CNC(=O)c1ccc(NC(=O)CC2C=CCC2)cc1,301.11938,[M-H]-,60.0,test,O=C(O)CNC(=O)c1ccc(NC(=O)CC2C=CCC2)cc1 +517756,O=C(O)CNC(=O)c1ccc(NC(=O)CC2C=CCC2)cc1,301.11938,[M-H]-,30.0,test,O=C(O)CNC(=O)c1ccc(NC(=O)CC2C=CCC2)cc1 +517757,O=C(O)CNC(=O)c1ccc(NC(=O)CC2C=CCC2)cc1,301.11938,[M-H]-,20.0,test,O=C(O)CNC(=O)c1ccc(NC(=O)CC2C=CCC2)cc1 +517758,O=C(O)CNC(=O)c1ccc(NC(=O)CC2C=CCC2)cc1,301.11938,[M-H]-,60.0,test,O=C(O)CNC(=O)c1ccc(NC(=O)CC2C=CCC2)cc1 +517759,O=C(O)CNC(=O)c1ccc(NC(=O)CC2C=CCC2)cc1,301.11938,[M-H]-,30.0,test,O=C(O)CNC(=O)c1ccc(NC(=O)CC2C=CCC2)cc1 +517760,O=C(O)CNC(=O)c1ccc(NC(=O)CC2C=CCC2)cc1,301.11938,[M-H]-,20.0,test,O=C(O)CNC(=O)c1ccc(NC(=O)CC2C=CCC2)cc1 +517761,Cc1noc(C)c1CN1CCOc2ccccc2C1C(=O)O,301.11938,[M-H]-,20.0,test,Cc1noc(C)c1CN1CCOc2ccccc2C1C(=O)O +517762,Cc1noc(C)c1CN1CCOc2ccccc2C1C(=O)O,301.11938,[M-H]-,20.0,test,Cc1noc(C)c1CN1CCOc2ccccc2C1C(=O)O +517763,Cc1noc(C)c1CN1CCOc2ccccc2C1C(=O)O,301.11938,[M-H]-,60.0,test,Cc1noc(C)c1CN1CCOc2ccccc2C1C(=O)O +517764,Cc1noc(C)c1CN1CCOc2ccccc2C1C(=O)O,301.11938,[M-H]-,15.0,test,Cc1noc(C)c1CN1CCOc2ccccc2C1C(=O)O +517765,Cc1noc(C)c1CN1CCOc2ccccc2C1C(=O)O,301.11938,[M-H]-,20.0,test,Cc1noc(C)c1CN1CCOc2ccccc2C1C(=O)O +517766,O=C1CCCCN1c1cccc(NC(=O)C2(C(=O)O)CC2)c1,301.11938,[M-H]-,20.0,test,O=C1CCCCN1c1cccc(NC(=O)C2(C(=O)O)CC2)c1 +517767,O=C1CCCCN1c1cccc(NC(=O)C2(C(=O)O)CC2)c1,301.11938,[M-H]-,20.0,test,O=C1CCCCN1c1cccc(NC(=O)C2(C(=O)O)CC2)c1 +517768,O=C1CCCCN1c1cccc(NC(=O)C2(C(=O)O)CC2)c1,301.11938,[M-H]-,60.0,test,O=C1CCCCN1c1cccc(NC(=O)C2(C(=O)O)CC2)c1 +517769,O=C1CCCCN1c1cccc(NC(=O)C2(C(=O)O)CC2)c1,301.11938,[M-H]-,30.0,test,O=C1CCCCN1c1cccc(NC(=O)C2(C(=O)O)CC2)c1 +517770,O=C1CCCCN1c1cccc(NC(=O)C2(C(=O)O)CC2)c1,301.11938,[M-H]-,20.0,test,O=C1CCCCN1c1cccc(NC(=O)C2(C(=O)O)CC2)c1 +517771,O=C1CCCCN1c1cccc(NC(=O)C2(C(=O)O)CC2)c1,301.11938,[M-H]-,60.0,test,O=C1CCCCN1c1cccc(NC(=O)C2(C(=O)O)CC2)c1 +517772,O=C1CCCCN1c1cccc(NC(=O)C2(C(=O)O)CC2)c1,301.11938,[M-H]-,30.0,test,O=C1CCCCN1c1cccc(NC(=O)C2(C(=O)O)CC2)c1 +517773,O=C1CCCCN1c1cccc(NC(=O)C2(C(=O)O)CC2)c1,301.11938,[M-H]-,20.0,test,O=C1CCCCN1c1cccc(NC(=O)C2(C(=O)O)CC2)c1 +517774,O=C(O)CNC(=O)c1ccc(NC(=O)CC2C=CCC2)cc1,303.13393,[M+H]+,20.0,test,O=C(O)CNC(=O)c1ccc(NC(=O)CC2C=CCC2)cc1 +517775,O=C(O)CNC(=O)c1ccc(NC(=O)CC2C=CCC2)cc1,303.13393,[M+H]+,20.0,test,O=C(O)CNC(=O)c1ccc(NC(=O)CC2C=CCC2)cc1 +517776,O=C(O)CNC(=O)c1ccc(NC(=O)CC2C=CCC2)cc1,303.13393,[M+H]+,60.0,test,O=C(O)CNC(=O)c1ccc(NC(=O)CC2C=CCC2)cc1 +517777,O=C(O)CNC(=O)c1ccc(NC(=O)CC2C=CCC2)cc1,303.13393,[M+H]+,15.0,test,O=C(O)CNC(=O)c1ccc(NC(=O)CC2C=CCC2)cc1 +517778,O=C(O)CNC(=O)c1ccc(NC(=O)CC2C=CCC2)cc1,303.13393,[M+H]+,20.0,test,O=C(O)CNC(=O)c1ccc(NC(=O)CC2C=CCC2)cc1 +517779,Cc1noc(C)c1CN1CCOc2ccccc2C1C(=O)O,303.13393,[M+H]+,20.0,test,Cc1noc(C)c1CN1CCOc2ccccc2C1C(=O)O +517780,Cc1noc(C)c1CN1CCOc2ccccc2C1C(=O)O,303.13393,[M+H]+,20.0,test,Cc1noc(C)c1CN1CCOc2ccccc2C1C(=O)O +517781,Cc1noc(C)c1CN1CCOc2ccccc2C1C(=O)O,303.13393,[M+H]+,60.0,test,Cc1noc(C)c1CN1CCOc2ccccc2C1C(=O)O +517782,Cc1noc(C)c1CN1CCOc2ccccc2C1C(=O)O,303.13393,[M+H]+,15.0,test,Cc1noc(C)c1CN1CCOc2ccccc2C1C(=O)O +517783,Cc1noc(C)c1CN1CCOc2ccccc2C1C(=O)O,303.13393,[M+H]+,20.0,test,Cc1noc(C)c1CN1CCOc2ccccc2C1C(=O)O +517784,Cc1c(C)oc(CN2CCOc3ccccc3C2C(=O)O)n1,303.13393,[M+H]+,20.0,test,Cc1nc(CN2CCOc3ccccc3C2C(=O)O)oc1C +517785,Cc1c(C)oc(CN2CCOc3ccccc3C2C(=O)O)n1,303.13393,[M+H]+,20.0,test,Cc1nc(CN2CCOc3ccccc3C2C(=O)O)oc1C +517786,Cc1c(C)oc(CN2CCOc3ccccc3C2C(=O)O)n1,303.13393,[M+H]+,60.0,test,Cc1nc(CN2CCOc3ccccc3C2C(=O)O)oc1C +517787,Cc1c(C)oc(CN2CCOc3ccccc3C2C(=O)O)n1,303.13393,[M+H]+,30.0,test,Cc1nc(CN2CCOc3ccccc3C2C(=O)O)oc1C +517788,Cc1c(C)oc(CN2CCOc3ccccc3C2C(=O)O)n1,303.13393,[M+H]+,20.0,test,Cc1nc(CN2CCOc3ccccc3C2C(=O)O)oc1C +517789,Cc1c(C)oc(CN2CCOc3ccccc3C2C(=O)O)n1,303.13393,[M+H]+,60.0,test,Cc1nc(CN2CCOc3ccccc3C2C(=O)O)oc1C +517790,Cc1c(C)oc(CN2CCOc3ccccc3C2C(=O)O)n1,303.13393,[M+H]+,30.0,test,Cc1nc(CN2CCOc3ccccc3C2C(=O)O)oc1C +517791,Cc1c(C)oc(CN2CCOc3ccccc3C2C(=O)O)n1,303.13393,[M+H]+,20.0,test,Cc1nc(CN2CCOc3ccccc3C2C(=O)O)oc1C +517792,O=C1CCCCN1c1cccc(NC(=O)C2(C(=O)O)CC2)c1,303.13393,[M+H]+,20.0,test,O=C1CCCCN1c1cccc(NC(=O)C2(C(=O)O)CC2)c1 +517793,O=C1CCCCN1c1cccc(NC(=O)C2(C(=O)O)CC2)c1,303.13393,[M+H]+,20.0,test,O=C1CCCCN1c1cccc(NC(=O)C2(C(=O)O)CC2)c1 +517794,O=C1CCCCN1c1cccc(NC(=O)C2(C(=O)O)CC2)c1,303.13393,[M+H]+,60.0,test,O=C1CCCCN1c1cccc(NC(=O)C2(C(=O)O)CC2)c1 +517795,O=C1CCCCN1c1cccc(NC(=O)C2(C(=O)O)CC2)c1,303.13393,[M+H]+,30.0,test,O=C1CCCCN1c1cccc(NC(=O)C2(C(=O)O)CC2)c1 +517796,O=C1CCCCN1c1cccc(NC(=O)C2(C(=O)O)CC2)c1,303.13393,[M+H]+,20.0,test,O=C1CCCCN1c1cccc(NC(=O)C2(C(=O)O)CC2)c1 +517797,O=C1CCCCN1c1cccc(NC(=O)C2(C(=O)O)CC2)c1,303.13393,[M+H]+,60.0,test,O=C1CCCCN1c1cccc(NC(=O)C2(C(=O)O)CC2)c1 +517798,O=C1CCCCN1c1cccc(NC(=O)C2(C(=O)O)CC2)c1,303.13393,[M+H]+,30.0,test,O=C1CCCCN1c1cccc(NC(=O)C2(C(=O)O)CC2)c1 +517799,O=C1CCCCN1c1cccc(NC(=O)C2(C(=O)O)CC2)c1,303.13393,[M+H]+,20.0,test,O=C1CCCCN1c1cccc(NC(=O)C2(C(=O)O)CC2)c1 +517800,O=C(NC1CCCCC1NC(=O)c1ccco1)c1ccco1,303.13393,[M+H]+,20.0,test,O=C(NC1CCCCC1NC(=O)c1ccco1)c1ccco1 +517801,O=C(NC1CCCCC1NC(=O)c1ccco1)c1ccco1,303.13393,[M+H]+,20.0,test,O=C(NC1CCCCC1NC(=O)c1ccco1)c1ccco1 +517802,O=C(NC1CCCCC1NC(=O)c1ccco1)c1ccco1,303.13393,[M+H]+,60.0,test,O=C(NC1CCCCC1NC(=O)c1ccco1)c1ccco1 +517803,O=C(NC1CCCCC1NC(=O)c1ccco1)c1ccco1,303.13393,[M+H]+,30.0,test,O=C(NC1CCCCC1NC(=O)c1ccco1)c1ccco1 +517804,O=C(NC1CCCCC1NC(=O)c1ccco1)c1ccco1,303.13393,[M+H]+,20.0,test,O=C(NC1CCCCC1NC(=O)c1ccco1)c1ccco1 +517805,O=C(NC1CCCCC1NC(=O)c1ccco1)c1ccco1,303.13393,[M+H]+,60.0,test,O=C(NC1CCCCC1NC(=O)c1ccco1)c1ccco1 +517806,O=C(NC1CCCCC1NC(=O)c1ccco1)c1ccco1,303.13393,[M+H]+,30.0,test,O=C(NC1CCCCC1NC(=O)c1ccco1)c1ccco1 +517807,O=C(NC1CCCCC1NC(=O)c1ccco1)c1ccco1,303.13393,[M+H]+,20.0,test,O=C(NC1CCCCC1NC(=O)c1ccco1)c1ccco1 +517808,O=C(NC1CCCCC1NC(=O)c1ccco1)c1ccco1,325.11588,[M+Na]+,20.0,test,O=C(NC1CCCCC1NC(=O)c1ccco1)c1ccco1 +517809,O=C(NC1CCCCC1NC(=O)c1ccco1)c1ccco1,325.11588,[M+Na]+,20.0,test,O=C(NC1CCCCC1NC(=O)c1ccco1)c1ccco1 +517810,O=C(NC1CCCCC1NC(=O)c1ccco1)c1ccco1,325.11588,[M+Na]+,60.0,test,O=C(NC1CCCCC1NC(=O)c1ccco1)c1ccco1 +517811,O=C(NC1CCCCC1NC(=O)c1ccco1)c1ccco1,325.11588,[M+Na]+,20.0,test,O=C(NC1CCCCC1NC(=O)c1ccco1)c1ccco1 +517812,O=C(NC1CCCCC1NC(=O)c1ccco1)c1ccco1,325.11588,[M+Na]+,45.0,test,O=C(NC1CCCCC1NC(=O)c1ccco1)c1ccco1 +517813,Cc1ccc(OCC(=O)NCCNC(=O)c2ccco2)cc1,301.11938,[M-H]-,20.0,test,Cc1ccc(OCC(=O)NCCNC(=O)c2ccco2)cc1 +517814,Cc1ccc(OCC(=O)NCCNC(=O)c2ccco2)cc1,301.11938,[M-H]-,20.0,test,Cc1ccc(OCC(=O)NCCNC(=O)c2ccco2)cc1 +517815,Cc1ccc(OCC(=O)NCCNC(=O)c2ccco2)cc1,301.11938,[M-H]-,60.0,test,Cc1ccc(OCC(=O)NCCNC(=O)c2ccco2)cc1 +517816,Cc1ccc(OCC(=O)NCCNC(=O)c2ccco2)cc1,301.11938,[M-H]-,20.0,test,Cc1ccc(OCC(=O)NCCNC(=O)c2ccco2)cc1 +517817,Cc1ccc(OCC(=O)NCCNC(=O)c2ccco2)cc1,347.12486,[M+FA]-,20.0,test,Cc1ccc(OCC(=O)NCCNC(=O)c2ccco2)cc1 +517818,Cc1ccc(OCC(=O)NCCNC(=O)c2ccco2)cc1,347.12486,[M+FA]-,20.0,test,Cc1ccc(OCC(=O)NCCNC(=O)c2ccco2)cc1 +517819,Cc1ccc(OCC(=O)NCCNC(=O)c2ccco2)cc1,347.12486,[M+FA]-,60.0,test,Cc1ccc(OCC(=O)NCCNC(=O)c2ccco2)cc1 +517820,Cc1ccc(OCC(=O)NCCNC(=O)c2ccco2)cc1,347.12486,[M+FA]-,15.0,test,Cc1ccc(OCC(=O)NCCNC(=O)c2ccco2)cc1 +517821,Cc1ccc(OCC(=O)NCCNC(=O)c2ccco2)cc1,347.12486,[M+FA]-,20.0,test,Cc1ccc(OCC(=O)NCCNC(=O)c2ccco2)cc1 +517822,COc1ccccc1CNC(=O)c1cc(=O)c(OC)cn1C,301.11938,[M-H]-,20.0,test,COc1ccccc1CNC(=O)c1cc(=O)c(OC)cn1C +517823,COc1ccccc1CNC(=O)c1cc(=O)c(OC)cn1C,301.11938,[M-H]-,20.0,test,COc1ccccc1CNC(=O)c1cc(=O)c(OC)cn1C +517824,COc1ccccc1CNC(=O)c1cc(=O)c(OC)cn1C,301.11938,[M-H]-,30.0,test,COc1ccccc1CNC(=O)c1cc(=O)c(OC)cn1C +517825,COc1ccccc1CNC(=O)c1cc(=O)c(OC)cn1C,301.11938,[M-H]-,20.0,test,COc1ccccc1CNC(=O)c1cc(=O)c(OC)cn1C +517826,O=C(NC1CCCCC1NC(=O)c1ccco1)c1ccco1,303.13393,[M+H]+,20.0,test,O=C(NC1CCCCC1NC(=O)c1ccco1)c1ccco1 +517827,O=C(NC1CCCCC1NC(=O)c1ccco1)c1ccco1,303.13393,[M+H]+,20.0,test,O=C(NC1CCCCC1NC(=O)c1ccco1)c1ccco1 +517828,O=C(NC1CCCCC1NC(=O)c1ccco1)c1ccco1,303.13393,[M+H]+,30.0,test,O=C(NC1CCCCC1NC(=O)c1ccco1)c1ccco1 +517829,O=C(NC1CCCCC1NC(=O)c1ccco1)c1ccco1,303.13393,[M+H]+,60.0,test,O=C(NC1CCCCC1NC(=O)c1ccco1)c1ccco1 +517830,O=C(NC1CCCCC1NC(=O)c1ccco1)c1ccco1,303.13393,[M+H]+,20.0,test,O=C(NC1CCCCC1NC(=O)c1ccco1)c1ccco1 +517831,O=C(NC1CCCCC1NC(=O)c1ccco1)c1ccco1,303.13393,[M+H]+,45.0,test,O=C(NC1CCCCC1NC(=O)c1ccco1)c1ccco1 +517832,O=C(NC1CCCCC1NC(=O)c1ccco1)c1ccco1,303.13393,[M+H]+,30.0,test,O=C(NC1CCCCC1NC(=O)c1ccco1)c1ccco1 +517833,O=C(NC1CCCCC1NC(=O)c1ccco1)c1ccco1,303.13393,[M+H]+,60.0,test,O=C(NC1CCCCC1NC(=O)c1ccco1)c1ccco1 +517834,O=C(NC1CCCCC1NC(=O)c1ccco1)c1ccco1,303.13393,[M+H]+,20.0,test,O=C(NC1CCCCC1NC(=O)c1ccco1)c1ccco1 +517835,COc1ccc(OCC(=O)N/N=C(\C)c2ccc(C)o2)cc1,303.13393,[M+H]+,20.0,test,COc1ccc(OCC(=O)N/N=C(\C)c2ccc(C)o2)cc1 +517836,COc1ccc(OCC(=O)N/N=C(\C)c2ccc(C)o2)cc1,303.13393,[M+H]+,20.0,test,COc1ccc(OCC(=O)N/N=C(\C)c2ccc(C)o2)cc1 +517837,COc1ccc(OCC(=O)N/N=C(\C)c2ccc(C)o2)cc1,303.13393,[M+H]+,60.0,test,COc1ccc(OCC(=O)N/N=C(\C)c2ccc(C)o2)cc1 +517838,COc1ccc(OCC(=O)N/N=C(\C)c2ccc(C)o2)cc1,303.13393,[M+H]+,30.0,test,COc1ccc(OCC(=O)N/N=C(\C)c2ccc(C)o2)cc1 +517839,COc1ccc(OCC(=O)N/N=C(\C)c2ccc(C)o2)cc1,303.13393,[M+H]+,20.0,test,COc1ccc(OCC(=O)N/N=C(\C)c2ccc(C)o2)cc1 +517840,COc1ccc(OCC(=O)N/N=C(\C)c2ccc(C)o2)cc1,303.13393,[M+H]+,30.0,test,COc1ccc(OCC(=O)N/N=C(\C)c2ccc(C)o2)cc1 +517841,COc1ccc(OCC(=O)N/N=C(\C)c2ccc(C)o2)cc1,303.13393,[M+H]+,20.0,test,COc1ccc(OCC(=O)N/N=C(\C)c2ccc(C)o2)cc1 +517842,COc1ccc(OCC(=O)N/N=C(\C)c2ccc(C)o2)cc1,303.13393,[M+H]+,60.0,test,COc1ccc(OCC(=O)N/N=C(\C)c2ccc(C)o2)cc1 +517843,COc1cc(OC)c(C(=O)NCc2cccnc2)cc1OC,303.13393,[M+H]+,20.0,test,COc1cc(OC)c(C(=O)NCc2cccnc2)cc1OC +517844,COc1cc(OC)c(C(=O)NCc2cccnc2)cc1OC,303.13393,[M+H]+,20.0,test,COc1cc(OC)c(C(=O)NCc2cccnc2)cc1OC +517845,COc1cc(OC)c(C(=O)NCc2cccnc2)cc1OC,303.13393,[M+H]+,60.0,test,COc1cc(OC)c(C(=O)NCc2cccnc2)cc1OC +517846,COc1cc(OC)c(C(=O)NCc2cccnc2)cc1OC,303.13393,[M+H]+,30.0,test,COc1cc(OC)c(C(=O)NCc2cccnc2)cc1OC +517847,COc1cc(OC)c(C(=O)NCc2cccnc2)cc1OC,303.13393,[M+H]+,20.0,test,COc1cc(OC)c(C(=O)NCc2cccnc2)cc1OC +517848,COc1cc(OC)c(C(=O)NCc2cccnc2)cc1OC,303.13393,[M+H]+,45.0,test,COc1cc(OC)c(C(=O)NCc2cccnc2)cc1OC +517849,COc1cc(OC)c(C(=O)NCc2cccnc2)cc1OC,303.13393,[M+H]+,60.0,test,COc1cc(OC)c(C(=O)NCc2cccnc2)cc1OC +517850,COc1cc(OC)c(C(=O)NCc2cccnc2)cc1OC,303.13393,[M+H]+,20.0,test,COc1cc(OC)c(C(=O)NCc2cccnc2)cc1OC +517851,Cc1ccc(OCC(=O)NCCNC(=O)c2ccco2)cc1,303.13393,[M+H]+,20.0,test,Cc1ccc(OCC(=O)NCCNC(=O)c2ccco2)cc1 +517852,Cc1ccc(OCC(=O)NCCNC(=O)c2ccco2)cc1,303.13393,[M+H]+,20.0,test,Cc1ccc(OCC(=O)NCCNC(=O)c2ccco2)cc1 +517853,Cc1ccc(OCC(=O)NCCNC(=O)c2ccco2)cc1,303.13393,[M+H]+,30.0,test,Cc1ccc(OCC(=O)NCCNC(=O)c2ccco2)cc1 +517854,Cc1ccc(OCC(=O)NCCNC(=O)c2ccco2)cc1,303.13393,[M+H]+,60.0,test,Cc1ccc(OCC(=O)NCCNC(=O)c2ccco2)cc1 +517855,Cc1ccc(OCC(=O)NCCNC(=O)c2ccco2)cc1,303.13393,[M+H]+,15.0,test,Cc1ccc(OCC(=O)NCCNC(=O)c2ccco2)cc1 +517856,Cc1ccc(OCC(=O)NCCNC(=O)c2ccco2)cc1,303.13393,[M+H]+,20.0,test,Cc1ccc(OCC(=O)NCCNC(=O)c2ccco2)cc1 +517857,Cc1ccc(OCC(=O)NCCNC(=O)c2ccco2)cc1,303.13393,[M+H]+,60.0,test,Cc1ccc(OCC(=O)NCCNC(=O)c2ccco2)cc1 +517858,Cc1ccc(OCC(=O)NCCNC(=O)c2ccco2)cc1,303.13393,[M+H]+,20.0,test,Cc1ccc(OCC(=O)NCCNC(=O)c2ccco2)cc1 +517859,CCOC(=O)c1nn(-c2cccc(OC)c2)c(C)c1C(C)=O,303.13393,[M+H]+,20.0,test,CCOC(=O)c1nn(-c2cccc(OC)c2)c(C)c1C(C)=O +517860,CCOC(=O)c1nn(-c2cccc(OC)c2)c(C)c1C(C)=O,303.13393,[M+H]+,20.0,test,CCOC(=O)c1nn(-c2cccc(OC)c2)c(C)c1C(C)=O +517861,CCOC(=O)c1nn(-c2cccc(OC)c2)c(C)c1C(C)=O,303.13393,[M+H]+,60.0,test,CCOC(=O)c1nn(-c2cccc(OC)c2)c(C)c1C(C)=O +517862,CCOC(=O)c1nn(-c2cccc(OC)c2)c(C)c1C(C)=O,303.13393,[M+H]+,15.0,test,CCOC(=O)c1nn(-c2cccc(OC)c2)c(C)c1C(C)=O +517863,CCOC(=O)c1nn(-c2cccc(OC)c2)c(C)c1C(C)=O,303.13393,[M+H]+,20.0,test,CCOC(=O)c1nn(-c2cccc(OC)c2)c(C)c1C(C)=O +517864,COc1cc(C(=O)NCc2ccccn2)cc(OC)c1OC,303.13393,[M+H]+,20.0,test,COc1cc(C(=O)NCc2ccccn2)cc(OC)c1OC +517865,COc1cc(C(=O)NCc2ccccn2)cc(OC)c1OC,303.13393,[M+H]+,20.0,test,COc1cc(C(=O)NCc2ccccn2)cc(OC)c1OC +517866,COc1cc(C(=O)NCc2ccccn2)cc(OC)c1OC,303.13393,[M+H]+,60.0,test,COc1cc(C(=O)NCc2ccccn2)cc(OC)c1OC +517867,COc1cc(C(=O)NCc2ccccn2)cc(OC)c1OC,303.13393,[M+H]+,30.0,test,COc1cc(C(=O)NCc2ccccn2)cc(OC)c1OC +517868,COc1cc(C(=O)NCc2ccccn2)cc(OC)c1OC,303.13393,[M+H]+,20.0,test,COc1cc(C(=O)NCc2ccccn2)cc(OC)c1OC +517869,COc1cc(C(=O)NCc2ccccn2)cc(OC)c1OC,303.13393,[M+H]+,20.0,test,COc1cc(C(=O)NCc2ccccn2)cc(OC)c1OC +517870,COc1cc(C(=O)NCc2ccccn2)cc(OC)c1OC,303.13393,[M+H]+,30.0,test,COc1cc(C(=O)NCc2ccccn2)cc(OC)c1OC +517871,COc1cc(C(=O)NCc2ccccn2)cc(OC)c1OC,303.13393,[M+H]+,60.0,test,COc1cc(C(=O)NCc2ccccn2)cc(OC)c1OC +517872,COc1ccccc1CNC(=O)c1cc(=O)c(OC)cn1C,303.13393,[M+H]+,20.0,test,COc1ccccc1CNC(=O)c1cc(=O)c(OC)cn1C +517873,COc1ccccc1CNC(=O)c1cc(=O)c(OC)cn1C,303.13393,[M+H]+,20.0,test,COc1ccccc1CNC(=O)c1cc(=O)c(OC)cn1C +517874,COc1ccccc1CNC(=O)c1cc(=O)c(OC)cn1C,303.13393,[M+H]+,45.0,test,COc1ccccc1CNC(=O)c1cc(=O)c(OC)cn1C +517875,COc1ccccc1CNC(=O)c1cc(=O)c(OC)cn1C,303.13393,[M+H]+,60.0,test,COc1ccccc1CNC(=O)c1cc(=O)c(OC)cn1C +517876,COc1ccccc1CNC(=O)c1cc(=O)c(OC)cn1C,303.13393,[M+H]+,20.0,test,COc1ccccc1CNC(=O)c1cc(=O)c(OC)cn1C +517877,COc1ccccc1CNC(=O)c1cc(=O)c(OC)cn1C,303.13393,[M+H]+,60.0,test,COc1ccccc1CNC(=O)c1cc(=O)c(OC)cn1C +517878,COc1ccccc1CNC(=O)c1cc(=O)c(OC)cn1C,303.13393,[M+H]+,20.0,test,COc1ccccc1CNC(=O)c1cc(=O)c(OC)cn1C +517879,COc1ccccc1CNC(=O)c1cc(=O)c(OC)cn1C,303.13393,[M+H]+,45.0,test,COc1ccccc1CNC(=O)c1cc(=O)c(OC)cn1C +517880,O=C(O)c1c(CN2CCN(S(=O)(=O)c3ccccc3)CC2)ccs1,365.06352,[M-H]-,20.0,test,O=C(O)c1sccc1CN1CCN(S(=O)(=O)c2ccccc2)CC1 +517881,O=C(O)c1c(CN2CCN(S(=O)(=O)c3ccccc3)CC2)ccs1,365.06352,[M-H]-,20.0,test,O=C(O)c1sccc1CN1CCN(S(=O)(=O)c2ccccc2)CC1 +517882,O=C(O)c1c(CN2CCN(S(=O)(=O)c3ccccc3)CC2)ccs1,365.06352,[M-H]-,60.0,test,O=C(O)c1sccc1CN1CCN(S(=O)(=O)c2ccccc2)CC1 +517883,O=C(O)c1c(CN2CCN(S(=O)(=O)c3ccccc3)CC2)ccs1,365.06352,[M-H]-,15.0,test,O=C(O)c1sccc1CN1CCN(S(=O)(=O)c2ccccc2)CC1 +517884,O=C(O)c1c(CN2CCN(S(=O)(=O)c3ccccc3)CC2)ccs1,365.06352,[M-H]-,20.0,test,O=C(O)c1sccc1CN1CCN(S(=O)(=O)c2ccccc2)CC1 +517885,O=C(O)C(c1cscc1)N1CCN(S(=O)(=O)c2ccccc2)CC1,365.06352,[M-H]-,20.0,test,O=C(O)C(c1ccsc1)N1CCN(S(=O)(=O)c2ccccc2)CC1 +517886,O=C(O)C(c1cscc1)N1CCN(S(=O)(=O)c2ccccc2)CC1,365.06352,[M-H]-,20.0,test,O=C(O)C(c1ccsc1)N1CCN(S(=O)(=O)c2ccccc2)CC1 +517887,O=C(O)C(c1cscc1)N1CCN(S(=O)(=O)c2ccccc2)CC1,365.06352,[M-H]-,60.0,test,O=C(O)C(c1ccsc1)N1CCN(S(=O)(=O)c2ccccc2)CC1 +517888,O=C(O)C(c1cscc1)N1CCN(S(=O)(=O)c2ccccc2)CC1,365.06352,[M-H]-,15.0,test,O=C(O)C(c1ccsc1)N1CCN(S(=O)(=O)c2ccccc2)CC1 +517889,O=C(O)C(c1cscc1)N1CCN(S(=O)(=O)c2ccccc2)CC1,365.06352,[M-H]-,20.0,test,O=C(O)C(c1ccsc1)N1CCN(S(=O)(=O)c2ccccc2)CC1 +517890,O=C(O)C(c1cscc1)N1CCN(S(=O)(=O)c2ccccc2)CC1,365.06352,[M-H]-,60.0,test,O=C(O)C(c1ccsc1)N1CCN(S(=O)(=O)c2ccccc2)CC1 +517891,O=C(O)C(c1cscc1)N1CCN(S(=O)(=O)c2ccccc2)CC1,365.06352,[M-H]-,15.0,test,O=C(O)C(c1ccsc1)N1CCN(S(=O)(=O)c2ccccc2)CC1 +517892,O=C(O)C(c1cscc1)N1CCN(S(=O)(=O)c2ccccc2)CC1,365.06352,[M-H]-,20.0,test,O=C(O)C(c1ccsc1)N1CCN(S(=O)(=O)c2ccccc2)CC1 +517893,O=C(O)C(c1cscc1)N1CCN(S(=O)(=O)c2ccccc2)CC1,367.07808,[M+H]+,20.0,test,O=C(O)C(c1ccsc1)N1CCN(S(=O)(=O)c2ccccc2)CC1 +517894,O=C(O)C(c1cscc1)N1CCN(S(=O)(=O)c2ccccc2)CC1,367.07808,[M+H]+,20.0,test,O=C(O)C(c1ccsc1)N1CCN(S(=O)(=O)c2ccccc2)CC1 +517895,O=C(O)C(c1cscc1)N1CCN(S(=O)(=O)c2ccccc2)CC1,367.07808,[M+H]+,60.0,test,O=C(O)C(c1ccsc1)N1CCN(S(=O)(=O)c2ccccc2)CC1 +517896,O=C(O)C(c1cscc1)N1CCN(S(=O)(=O)c2ccccc2)CC1,367.07808,[M+H]+,15.0,test,O=C(O)C(c1ccsc1)N1CCN(S(=O)(=O)c2ccccc2)CC1 +517897,O=C(O)C(c1cscc1)N1CCN(S(=O)(=O)c2ccccc2)CC1,367.07808,[M+H]+,20.0,test,O=C(O)C(c1ccsc1)N1CCN(S(=O)(=O)c2ccccc2)CC1 +517898,O=C(O)c1c(CN2CCN(S(=O)(=O)c3ccccc3)CC2)ccs1,367.07808,[M+H]+,45.0,test,O=C(O)c1sccc1CN1CCN(S(=O)(=O)c2ccccc2)CC1 +517899,O=C(O)c1c(CN2CCN(S(=O)(=O)c3ccccc3)CC2)ccs1,367.07808,[M+H]+,45.0,test,O=C(O)c1sccc1CN1CCN(S(=O)(=O)c2ccccc2)CC1 +517900,O=C(O)c1c(CN2CCN(S(=O)(=O)c3ccccc3)CC2)ccs1,367.07808,[M+H]+,30.0,test,O=C(O)c1sccc1CN1CCN(S(=O)(=O)c2ccccc2)CC1 +517901,O=C(O)c1c(CN2CCN(S(=O)(=O)c3ccccc3)CC2)ccs1,367.07808,[M+H]+,20.0,test,O=C(O)c1sccc1CN1CCN(S(=O)(=O)c2ccccc2)CC1 +517902,O=C(O)c1c(CN2CCN(S(=O)(=O)c3ccccc3)CC2)ccs1,367.07808,[M+H]+,60.0,test,O=C(O)c1sccc1CN1CCN(S(=O)(=O)c2ccccc2)CC1 +517903,O=C(O)c1c(CN2CCN(S(=O)(=O)c3ccccc3)CC2)ccs1,367.07808,[M+H]+,45.0,test,O=C(O)c1sccc1CN1CCN(S(=O)(=O)c2ccccc2)CC1 +517904,O=C(O)c1c(CN2CCN(S(=O)(=O)c3ccccc3)CC2)ccs1,367.07808,[M+H]+,20.0,test,O=C(O)c1sccc1CN1CCN(S(=O)(=O)c2ccccc2)CC1 +517905,O=C(O)c1c(CN2CCN(S(=O)(=O)c3ccccc3)CC2)ccs1,367.07808,[M+H]+,60.0,test,O=C(O)c1sccc1CN1CCN(S(=O)(=O)c2ccccc2)CC1 +517906,COc1cc(OC)c(C2=NN(S(C)(=O)=O)C(c3cccs3)C2)cc1,367.07808,[M+H]+,20.0,test,COc1ccc(C2=NN(S(C)(=O)=O)C(c3cccs3)C2)c(OC)c1 +517907,COc1cc(OC)c(C2=NN(S(C)(=O)=O)C(c3cccs3)C2)cc1,367.07808,[M+H]+,20.0,test,COc1ccc(C2=NN(S(C)(=O)=O)C(c3cccs3)C2)c(OC)c1 +517908,COc1cc(OC)c(C2=NN(S(C)(=O)=O)C(c3cccs3)C2)cc1,367.07808,[M+H]+,60.0,test,COc1ccc(C2=NN(S(C)(=O)=O)C(c3cccs3)C2)c(OC)c1 +517909,COc1cc(OC)c(C2=NN(S(C)(=O)=O)C(c3cccs3)C2)cc1,367.07808,[M+H]+,30.0,test,COc1ccc(C2=NN(S(C)(=O)=O)C(c3cccs3)C2)c(OC)c1 +517910,COc1cc(OC)c(C2=NN(S(C)(=O)=O)C(c3cccs3)C2)cc1,367.07808,[M+H]+,20.0,test,COc1ccc(C2=NN(S(C)(=O)=O)C(c3cccs3)C2)c(OC)c1 +517911,COc1cc(OC)c(C2=NN(S(C)(=O)=O)C(c3cccs3)C2)cc1,367.07808,[M+H]+,60.0,test,COc1ccc(C2=NN(S(C)(=O)=O)C(c3cccs3)C2)c(OC)c1 +517912,COc1cc(OC)c(C2=NN(S(C)(=O)=O)C(c3cccs3)C2)cc1,367.07808,[M+H]+,30.0,test,COc1ccc(C2=NN(S(C)(=O)=O)C(c3cccs3)C2)c(OC)c1 +517913,COc1cc(OC)c(C2=NN(S(C)(=O)=O)C(c3cccs3)C2)cc1,367.07808,[M+H]+,20.0,test,COc1ccc(C2=NN(S(C)(=O)=O)C(c3cccs3)C2)c(OC)c1 +517914,O=C(O)CCN(C(=O)c1c2ccoc2ccn1)C1CCOCC1,317.1143,[M-H]-,20.0,test,O=C(O)CCN(C(=O)c1nccc2occc12)C1CCOCC1 +517915,O=C(O)CCN(C(=O)c1c2ccoc2ccn1)C1CCOCC1,317.1143,[M-H]-,20.0,test,O=C(O)CCN(C(=O)c1nccc2occc12)C1CCOCC1 +517916,O=C(O)CCN(C(=O)c1c2ccoc2ccn1)C1CCOCC1,317.1143,[M-H]-,60.0,test,O=C(O)CCN(C(=O)c1nccc2occc12)C1CCOCC1 +517917,O=C(O)CCN(C(=O)c1c2ccoc2ccn1)C1CCOCC1,317.1143,[M-H]-,30.0,test,O=C(O)CCN(C(=O)c1nccc2occc12)C1CCOCC1 +517918,O=C(O)CCN(C(=O)c1c2ccoc2ccn1)C1CCOCC1,317.1143,[M-H]-,20.0,test,O=C(O)CCN(C(=O)c1nccc2occc12)C1CCOCC1 +517919,O=C(O)CCN(C(=O)c1c2ccoc2ccn1)C1CCOCC1,317.1143,[M-H]-,60.0,test,O=C(O)CCN(C(=O)c1nccc2occc12)C1CCOCC1 +517920,O=C(O)CCN(C(=O)c1c2ccoc2ccn1)C1CCOCC1,317.1143,[M-H]-,30.0,test,O=C(O)CCN(C(=O)c1nccc2occc12)C1CCOCC1 +517921,O=C(O)CCN(C(=O)c1c2ccoc2ccn1)C1CCOCC1,317.1143,[M-H]-,20.0,test,O=C(O)CCN(C(=O)c1nccc2occc12)C1CCOCC1 +517922,O=C(O)CCN(C(=O)c1c2ccoc2ccn1)C1CCOCC1,319.12885,[M+H]+,20.0,test,O=C(O)CCN(C(=O)c1nccc2occc12)C1CCOCC1 +517923,O=C(O)CCN(C(=O)c1c2ccoc2ccn1)C1CCOCC1,319.12885,[M+H]+,20.0,test,O=C(O)CCN(C(=O)c1nccc2occc12)C1CCOCC1 +517924,O=C(O)CCN(C(=O)c1c2ccoc2ccn1)C1CCOCC1,319.12885,[M+H]+,60.0,test,O=C(O)CCN(C(=O)c1nccc2occc12)C1CCOCC1 +517925,O=C(O)CCN(C(=O)c1c2ccoc2ccn1)C1CCOCC1,319.12885,[M+H]+,30.0,test,O=C(O)CCN(C(=O)c1nccc2occc12)C1CCOCC1 +517926,O=C(O)CCN(C(=O)c1c2ccoc2ccn1)C1CCOCC1,319.12885,[M+H]+,20.0,test,O=C(O)CCN(C(=O)c1nccc2occc12)C1CCOCC1 +517927,COc1noc(CCC(=O)N[C@@H](Cc2ccccc2)C(=O)O)c1,317.1143,[M-H]-,20.0,test,COc1cc(CCC(=O)N[C@@H](Cc2ccccc2)C(=O)O)on1 +517928,COc1noc(CCC(=O)N[C@@H](Cc2ccccc2)C(=O)O)c1,317.1143,[M-H]-,20.0,test,COc1cc(CCC(=O)N[C@@H](Cc2ccccc2)C(=O)O)on1 +517929,COc1noc(CCC(=O)N[C@@H](Cc2ccccc2)C(=O)O)c1,317.1143,[M-H]-,60.0,test,COc1cc(CCC(=O)N[C@@H](Cc2ccccc2)C(=O)O)on1 +517930,COc1noc(CCC(=O)N[C@@H](Cc2ccccc2)C(=O)O)c1,317.1143,[M-H]-,30.0,test,COc1cc(CCC(=O)N[C@@H](Cc2ccccc2)C(=O)O)on1 +517931,COc1noc(CCC(=O)N[C@@H](Cc2ccccc2)C(=O)O)c1,317.1143,[M-H]-,20.0,test,COc1cc(CCC(=O)N[C@@H](Cc2ccccc2)C(=O)O)on1 +517932,COc1noc(CCC(=O)N[C@@H](Cc2ccccc2)C(=O)O)c1,319.12885,[M+H]+,20.0,test,COc1cc(CCC(=O)N[C@@H](Cc2ccccc2)C(=O)O)on1 +517933,COc1noc(CCC(=O)N[C@@H](Cc2ccccc2)C(=O)O)c1,319.12885,[M+H]+,20.0,test,COc1cc(CCC(=O)N[C@@H](Cc2ccccc2)C(=O)O)on1 +517934,COc1noc(CCC(=O)N[C@@H](Cc2ccccc2)C(=O)O)c1,319.12885,[M+H]+,60.0,test,COc1cc(CCC(=O)N[C@@H](Cc2ccccc2)C(=O)O)on1 +517935,COc1noc(CCC(=O)N[C@@H](Cc2ccccc2)C(=O)O)c1,319.12885,[M+H]+,15.0,test,COc1cc(CCC(=O)N[C@@H](Cc2ccccc2)C(=O)O)on1 +517936,COc1noc(CCC(=O)N[C@@H](Cc2ccccc2)C(=O)O)c1,319.12885,[M+H]+,20.0,test,COc1cc(CCC(=O)N[C@@H](Cc2ccccc2)C(=O)O)on1 +517937,COc1ccc(CNC(=O)c2cc(=O)c(OC)c[nH]2)cc1OC,317.1143,[M-H]-,20.0,test,COc1ccc(CNC(=O)c2cc(=O)c(OC)c[nH]2)cc1OC +517938,COc1ccc(CNC(=O)c2cc(=O)c(OC)c[nH]2)cc1OC,317.1143,[M-H]-,20.0,test,COc1ccc(CNC(=O)c2cc(=O)c(OC)c[nH]2)cc1OC +517939,COc1ccc(CNC(=O)c2cc(=O)c(OC)c[nH]2)cc1OC,317.1143,[M-H]-,60.0,test,COc1ccc(CNC(=O)c2cc(=O)c(OC)c[nH]2)cc1OC +517940,COc1ccc(CNC(=O)c2cc(=O)c(OC)c[nH]2)cc1OC,317.1143,[M-H]-,30.0,test,COc1ccc(CNC(=O)c2cc(=O)c(OC)c[nH]2)cc1OC +517941,COc1ccc(CNC(=O)c2cc(=O)c(OC)c[nH]2)cc1OC,317.1143,[M-H]-,20.0,test,COc1ccc(CNC(=O)c2cc(=O)c(OC)c[nH]2)cc1OC +517942,COc1ccc(CNC(=O)c2cc(=O)c(OC)c[nH]2)cc1OC,317.1143,[M-H]-,20.0,test,COc1ccc(CNC(=O)c2cc(=O)c(OC)c[nH]2)cc1OC +517943,COc1ccc(CNC(=O)c2cc(=O)c(OC)c[nH]2)cc1OC,317.1143,[M-H]-,60.0,test,COc1ccc(CNC(=O)c2cc(=O)c(OC)c[nH]2)cc1OC +517944,COc1ccc(CNC(=O)c2cc(=O)c(OC)c[nH]2)cc1OC,317.1143,[M-H]-,30.0,test,COc1ccc(CNC(=O)c2cc(=O)c(OC)c[nH]2)cc1OC +517945,COc1cc(C(=O)Nc2onc3c2CCC3)cc(OC)c1OC,317.1143,[M-H]-,20.0,test,COc1cc(C(=O)Nc2onc3c2CCC3)cc(OC)c1OC +517946,COc1cc(C(=O)Nc2onc3c2CCC3)cc(OC)c1OC,317.1143,[M-H]-,20.0,test,COc1cc(C(=O)Nc2onc3c2CCC3)cc(OC)c1OC +517947,COc1cc(C(=O)Nc2onc3c2CCC3)cc(OC)c1OC,317.1143,[M-H]-,60.0,test,COc1cc(C(=O)Nc2onc3c2CCC3)cc(OC)c1OC +517948,COc1cc(C(=O)Nc2onc3c2CCC3)cc(OC)c1OC,317.1143,[M-H]-,30.0,test,COc1cc(C(=O)Nc2onc3c2CCC3)cc(OC)c1OC +517949,COc1cc(C(=O)Nc2onc3c2CCC3)cc(OC)c1OC,317.1143,[M-H]-,20.0,test,COc1cc(C(=O)Nc2onc3c2CCC3)cc(OC)c1OC +517950,COc1cc(C(=O)Nc2onc3c2CCC3)cc(OC)c1OC,317.1143,[M-H]-,20.0,test,COc1cc(C(=O)Nc2onc3c2CCC3)cc(OC)c1OC +517951,COc1cc(C(=O)Nc2onc3c2CCC3)cc(OC)c1OC,317.1143,[M-H]-,30.0,test,COc1cc(C(=O)Nc2onc3c2CCC3)cc(OC)c1OC +517952,COc1cc(C(=O)Nc2onc3c2CCC3)cc(OC)c1OC,317.1143,[M-H]-,60.0,test,COc1cc(C(=O)Nc2onc3c2CCC3)cc(OC)c1OC +517953,COc1cc(C(=O)Nc2onc3c2CCC3)cc(OC)c1OC,353.09097,[M+Cl]-,20.0,test,COc1cc(C(=O)Nc2onc3c2CCC3)cc(OC)c1OC +517954,COc1cc(C(=O)Nc2onc3c2CCC3)cc(OC)c1OC,353.09097,[M+Cl]-,20.0,test,COc1cc(C(=O)Nc2onc3c2CCC3)cc(OC)c1OC +517955,COc1cc(C(=O)Nc2onc3c2CCC3)cc(OC)c1OC,353.09097,[M+Cl]-,60.0,test,COc1cc(C(=O)Nc2onc3c2CCC3)cc(OC)c1OC +517956,COc1cc(C(=O)Nc2onc3c2CCC3)cc(OC)c1OC,353.09097,[M+Cl]-,30.0,test,COc1cc(C(=O)Nc2onc3c2CCC3)cc(OC)c1OC +517957,COc1cc(C(=O)Nc2onc3c2CCC3)cc(OC)c1OC,353.09097,[M+Cl]-,20.0,test,COc1cc(C(=O)Nc2onc3c2CCC3)cc(OC)c1OC +517958,COc1ccc(NC(=O)c2cc(OC)c(OC)c(OC)c2)cn1,317.1143,[M-H]-,20.0,test,COc1ccc(NC(=O)c2cc(OC)c(OC)c(OC)c2)cn1 +517959,COc1ccc(NC(=O)c2cc(OC)c(OC)c(OC)c2)cn1,317.1143,[M-H]-,20.0,test,COc1ccc(NC(=O)c2cc(OC)c(OC)c(OC)c2)cn1 +517960,COc1ccc(NC(=O)c2cc(OC)c(OC)c(OC)c2)cn1,317.1143,[M-H]-,60.0,test,COc1ccc(NC(=O)c2cc(OC)c(OC)c(OC)c2)cn1 +517961,COc1ccc(NC(=O)c2cc(OC)c(OC)c(OC)c2)cn1,317.1143,[M-H]-,30.0,test,COc1ccc(NC(=O)c2cc(OC)c(OC)c(OC)c2)cn1 +517962,COc1ccc(NC(=O)c2cc(OC)c(OC)c(OC)c2)cn1,317.1143,[M-H]-,20.0,test,COc1ccc(NC(=O)c2cc(OC)c(OC)c(OC)c2)cn1 +517963,COc1ccc(NC(=O)c2cc(OC)c(OC)c(OC)c2)cn1,317.1143,[M-H]-,30.0,test,COc1ccc(NC(=O)c2cc(OC)c(OC)c(OC)c2)cn1 +517964,COc1ccc(NC(=O)c2cc(OC)c(OC)c(OC)c2)cn1,317.1143,[M-H]-,20.0,test,COc1ccc(NC(=O)c2cc(OC)c(OC)c(OC)c2)cn1 +517965,COc1ccc(NC(=O)c2cc(OC)c(OC)c(OC)c2)cn1,317.1143,[M-H]-,60.0,test,COc1ccc(NC(=O)c2cc(OC)c(OC)c(OC)c2)cn1 +517966,COc1ccc(CNC(=O)c2cc(=O)c(OC)c[nH]2)cc1OC,319.12885,[M+H]+,15.0,test,COc1ccc(CNC(=O)c2cc(=O)c(OC)c[nH]2)cc1OC +517967,COc1ccc(CNC(=O)c2cc(=O)c(OC)c[nH]2)cc1OC,319.12885,[M+H]+,15.0,test,COc1ccc(CNC(=O)c2cc(=O)c(OC)c[nH]2)cc1OC +517968,COc1ccc(CNC(=O)c2cc(=O)c(OC)c[nH]2)cc1OC,319.12885,[M+H]+,20.0,test,COc1ccc(CNC(=O)c2cc(=O)c(OC)c[nH]2)cc1OC +517969,COc1ccc(CNC(=O)c2cc(=O)c(OC)c[nH]2)cc1OC,319.12885,[M+H]+,60.0,test,COc1ccc(CNC(=O)c2cc(=O)c(OC)c[nH]2)cc1OC +517970,COc1ccc(CNC(=O)c2cc(=O)c(OC)c[nH]2)cc1OC,319.12885,[M+H]+,15.0,test,COc1ccc(CNC(=O)c2cc(=O)c(OC)c[nH]2)cc1OC +517971,COc1cc(C(=O)Nc2onc3c2CCC3)cc(OC)c1OC,319.12885,[M+H]+,20.0,test,COc1cc(C(=O)Nc2onc3c2CCC3)cc(OC)c1OC +517972,COc1cc(C(=O)Nc2onc3c2CCC3)cc(OC)c1OC,319.12885,[M+H]+,20.0,test,COc1cc(C(=O)Nc2onc3c2CCC3)cc(OC)c1OC +517973,COc1cc(C(=O)Nc2onc3c2CCC3)cc(OC)c1OC,319.12885,[M+H]+,60.0,test,COc1cc(C(=O)Nc2onc3c2CCC3)cc(OC)c1OC +517974,COc1cc(C(=O)Nc2onc3c2CCC3)cc(OC)c1OC,319.12885,[M+H]+,15.0,test,COc1cc(C(=O)Nc2onc3c2CCC3)cc(OC)c1OC +517975,COc1cc(C(=O)Nc2onc3c2CCC3)cc(OC)c1OC,319.12885,[M+H]+,20.0,test,COc1cc(C(=O)Nc2onc3c2CCC3)cc(OC)c1OC +517976,COc1ccc(NC(=O)c2cc(OC)c(OC)c(OC)c2)cn1,319.12885,[M+H]+,20.0,test,COc1ccc(NC(=O)c2cc(OC)c(OC)c(OC)c2)cn1 +517977,COc1ccc(NC(=O)c2cc(OC)c(OC)c(OC)c2)cn1,319.12885,[M+H]+,20.0,test,COc1ccc(NC(=O)c2cc(OC)c(OC)c(OC)c2)cn1 +517978,COc1ccc(NC(=O)c2cc(OC)c(OC)c(OC)c2)cn1,319.12885,[M+H]+,45.0,test,COc1ccc(NC(=O)c2cc(OC)c(OC)c(OC)c2)cn1 +517979,COc1ccc(NC(=O)c2cc(OC)c(OC)c(OC)c2)cn1,319.12885,[M+H]+,60.0,test,COc1ccc(NC(=O)c2cc(OC)c(OC)c(OC)c2)cn1 +517980,COc1ccc(NC(=O)c2cc(OC)c(OC)c(OC)c2)cn1,319.12885,[M+H]+,20.0,test,COc1ccc(NC(=O)c2cc(OC)c(OC)c(OC)c2)cn1 +517981,COc1ccc(NC(=O)c2cc(OC)c(OC)c(OC)c2)cn1,319.12885,[M+H]+,60.0,test,COc1ccc(NC(=O)c2cc(OC)c(OC)c(OC)c2)cn1 +517982,COc1ccc(NC(=O)c2cc(OC)c(OC)c(OC)c2)cn1,319.12885,[M+H]+,45.0,test,COc1ccc(NC(=O)c2cc(OC)c(OC)c(OC)c2)cn1 +517983,COc1ccc(NC(=O)c2cc(OC)c(OC)c(OC)c2)cn1,319.12885,[M+H]+,20.0,test,COc1ccc(NC(=O)c2cc(OC)c(OC)c(OC)c2)cn1 +517984,O=C(CSc1nnc(-c2ccncc2)cc1)N1CCCCC1,315.12741,[M+H]+,20.0,test,O=C(CSc1ccc(-c2ccncc2)nn1)N1CCCCC1 +517985,O=C(CSc1nnc(-c2ccncc2)cc1)N1CCCCC1,315.12741,[M+H]+,20.0,test,O=C(CSc1ccc(-c2ccncc2)nn1)N1CCCCC1 +517986,O=C(CSc1nnc(-c2ccncc2)cc1)N1CCCCC1,315.12741,[M+H]+,60.0,test,O=C(CSc1ccc(-c2ccncc2)nn1)N1CCCCC1 +517987,O=C(CSc1nnc(-c2ccncc2)cc1)N1CCCCC1,315.12741,[M+H]+,15.0,test,O=C(CSc1ccc(-c2ccncc2)nn1)N1CCCCC1 +517988,O=C(CSc1nnc(-c2ccncc2)cc1)N1CCCCC1,315.12741,[M+H]+,20.0,test,O=C(CSc1ccc(-c2ccncc2)nn1)N1CCCCC1 +517989,O=C(CSc1nnc(-c2ccncc2)cc1)N1CCCCC1,315.12741,[M+H]+,20.0,test,O=C(CSc1ccc(-c2ccncc2)nn1)N1CCCCC1 +517990,O=C(CSc1nnc(-c2ccncc2)cc1)N1CCCCC1,315.12741,[M+H]+,20.0,test,O=C(CSc1ccc(-c2ccncc2)nn1)N1CCCCC1 +517991,O=C(CSc1nnc(-c2ccncc2)cc1)N1CCCCC1,315.12741,[M+H]+,60.0,test,O=C(CSc1ccc(-c2ccncc2)nn1)N1CCCCC1 +517992,O=C(CSc1nnc(-c2ccncc2)cc1)N1CCCCC1,315.12741,[M+H]+,20.0,test,O=C(CSc1ccc(-c2ccncc2)nn1)N1CCCCC1 +517993,O=C(CSc1nnc(-c2ccncc2)cc1)N1CCCCC1,315.12741,[M+H]+,45.0,test,O=C(CSc1ccc(-c2ccncc2)nn1)N1CCCCC1 +517994,O=C(CSc1nnc(-c2ccncc2)cc1)N1CCCCC1,315.12741,[M+H]+,60.0,test,O=C(CSc1ccc(-c2ccncc2)nn1)N1CCCCC1 +517995,O=C(CSc1nnc(-c2ccncc2)cc1)N1CCCCC1,315.12741,[M+H]+,20.0,test,O=C(CSc1ccc(-c2ccncc2)nn1)N1CCCCC1 +517996,O=C(CSc1nnc(-c2ccncc2)cc1)N1CCCCC1,315.12741,[M+H]+,45.0,test,O=C(CSc1ccc(-c2ccncc2)nn1)N1CCCCC1 +517997,CC(C)CNc1nc(C(=O)Nc2c3cc[nH]c3ccc2)cs1,313.11286,[M-H]-,20.0,test,CC(C)CNc1nc(C(=O)Nc2cccc3[nH]ccc23)cs1 +517998,CC(C)CNc1nc(C(=O)Nc2c3cc[nH]c3ccc2)cs1,313.11286,[M-H]-,20.0,test,CC(C)CNc1nc(C(=O)Nc2cccc3[nH]ccc23)cs1 +517999,CC(C)CNc1nc(C(=O)Nc2c3cc[nH]c3ccc2)cs1,313.11286,[M-H]-,60.0,test,CC(C)CNc1nc(C(=O)Nc2cccc3[nH]ccc23)cs1 +518000,CC(C)CNc1nc(C(=O)Nc2c3cc[nH]c3ccc2)cs1,313.11286,[M-H]-,30.0,test,CC(C)CNc1nc(C(=O)Nc2cccc3[nH]ccc23)cs1 +518001,CC(C)CNc1nc(C(=O)Nc2c3cc[nH]c3ccc2)cs1,313.11286,[M-H]-,20.0,test,CC(C)CNc1nc(C(=O)Nc2cccc3[nH]ccc23)cs1 +518002,CCCc1cc(=O)nc(SCc2nc3ccccc3n2C)[nH]1,313.11286,[M-H]-,20.0,test,CCCc1cc(=O)nc(SCc2nc3ccccc3n2C)[nH]1 +518003,CCCc1cc(=O)nc(SCc2nc3ccccc3n2C)[nH]1,313.11286,[M-H]-,20.0,test,CCCc1cc(=O)nc(SCc2nc3ccccc3n2C)[nH]1 +518004,CCCc1cc(=O)nc(SCc2nc3ccccc3n2C)[nH]1,313.11286,[M-H]-,60.0,test,CCCc1cc(=O)nc(SCc2nc3ccccc3n2C)[nH]1 +518005,CCCc1cc(=O)nc(SCc2nc3ccccc3n2C)[nH]1,313.11286,[M-H]-,20.0,test,CCCc1cc(=O)nc(SCc2nc3ccccc3n2C)[nH]1 +518006,CCCc1cc(=O)nc(SCc2nc3ccccc3n2C)[nH]1,313.11286,[M-H]-,45.0,test,CCCc1cc(=O)nc(SCc2nc3ccccc3n2C)[nH]1 +518007,CCCc1cc(=O)nc(SCc2nc3ccccc3n2C)[nH]1,313.11286,[M-H]-,60.0,test,CCCc1cc(=O)nc(SCc2nc3ccccc3n2C)[nH]1 +518008,CCCc1cc(=O)nc(SCc2nc3ccccc3n2C)[nH]1,313.11286,[M-H]-,20.0,test,CCCc1cc(=O)nc(SCc2nc3ccccc3n2C)[nH]1 +518009,CCCc1cc(=O)nc(SCc2nc3ccccc3n2C)[nH]1,313.11286,[M-H]-,45.0,test,CCCc1cc(=O)nc(SCc2nc3ccccc3n2C)[nH]1 +518010,CCCc1cc(=O)nc(SCc2nc3ccccc3n2C)[nH]1,315.12741,[M+H]+,20.0,test,CCCc1cc(=O)nc(SCc2nc3ccccc3n2C)[nH]1 +518011,CCCc1cc(=O)nc(SCc2nc3ccccc3n2C)[nH]1,315.12741,[M+H]+,20.0,test,CCCc1cc(=O)nc(SCc2nc3ccccc3n2C)[nH]1 +518012,CCCc1cc(=O)nc(SCc2nc3ccccc3n2C)[nH]1,315.12741,[M+H]+,60.0,test,CCCc1cc(=O)nc(SCc2nc3ccccc3n2C)[nH]1 +518013,CCCc1cc(=O)nc(SCc2nc3ccccc3n2C)[nH]1,315.12741,[M+H]+,30.0,test,CCCc1cc(=O)nc(SCc2nc3ccccc3n2C)[nH]1 +518014,CCCc1cc(=O)nc(SCc2nc3ccccc3n2C)[nH]1,315.12741,[M+H]+,20.0,test,CCCc1cc(=O)nc(SCc2nc3ccccc3n2C)[nH]1 +518015,CCCc1cc(=O)nc(SCc2nc3ccccc3n2C)[nH]1,315.12741,[M+H]+,60.0,test,CCCc1cc(=O)nc(SCc2nc3ccccc3n2C)[nH]1 +518016,CCCc1cc(=O)nc(SCc2nc3ccccc3n2C)[nH]1,315.12741,[M+H]+,30.0,test,CCCc1cc(=O)nc(SCc2nc3ccccc3n2C)[nH]1 +518017,CCCc1cc(=O)nc(SCc2nc3ccccc3n2C)[nH]1,315.12741,[M+H]+,20.0,test,CCCc1cc(=O)nc(SCc2nc3ccccc3n2C)[nH]1 +518018,COc1ccccc1-c1nnc2SC(C(C)(C)C)=CC=Nn21,315.12741,[M+H]+,20.0,test,COc1ccccc1-c1nnc2n1N=CC=C(C(C)(C)C)S2 +518019,COc1ccccc1-c1nnc2SC(C(C)(C)C)=CC=Nn21,315.12741,[M+H]+,20.0,test,COc1ccccc1-c1nnc2n1N=CC=C(C(C)(C)C)S2 +518020,COc1ccccc1-c1nnc2SC(C(C)(C)C)=CC=Nn21,315.12741,[M+H]+,60.0,test,COc1ccccc1-c1nnc2n1N=CC=C(C(C)(C)C)S2 +518021,COc1ccccc1-c1nnc2SC(C(C)(C)C)=CC=Nn21,315.12741,[M+H]+,20.0,test,COc1ccccc1-c1nnc2n1N=CC=C(C(C)(C)C)S2 +518022,COc1ccccc1-c1nnc2SC(C(C)(C)C)=CC=Nn21,315.12741,[M+H]+,45.0,test,COc1ccccc1-c1nnc2n1N=CC=C(C(C)(C)C)S2 +518023,c1coc(Cn2ccnc2SCc2n[nH]c3c2CCCC3)c1,315.12741,[M+H]+,20.0,test,c1coc(Cn2ccnc2SCc2n[nH]c3c2CCCC3)c1 +518024,c1coc(Cn2ccnc2SCc2n[nH]c3c2CCCC3)c1,315.12741,[M+H]+,20.0,test,c1coc(Cn2ccnc2SCc2n[nH]c3c2CCCC3)c1 +518025,c1coc(Cn2ccnc2SCc2n[nH]c3c2CCCC3)c1,315.12741,[M+H]+,60.0,test,c1coc(Cn2ccnc2SCc2n[nH]c3c2CCCC3)c1 +518026,c1coc(Cn2ccnc2SCc2n[nH]c3c2CCCC3)c1,315.12741,[M+H]+,30.0,test,c1coc(Cn2ccnc2SCc2n[nH]c3c2CCCC3)c1 +518027,c1coc(Cn2ccnc2SCc2n[nH]c3c2CCCC3)c1,315.12741,[M+H]+,20.0,test,c1coc(Cn2ccnc2SCc2n[nH]c3c2CCCC3)c1 +518028,c1coc(Cn2ccnc2SCc2n[nH]c3c2CCCC3)c1,315.12741,[M+H]+,60.0,test,c1coc(Cn2ccnc2SCc2n[nH]c3c2CCCC3)c1 +518029,c1coc(Cn2ccnc2SCc2n[nH]c3c2CCCC3)c1,315.12741,[M+H]+,30.0,test,c1coc(Cn2ccnc2SCc2n[nH]c3c2CCCC3)c1 +518030,c1coc(Cn2ccnc2SCc2n[nH]c3c2CCCC3)c1,315.12741,[M+H]+,20.0,test,c1coc(Cn2ccnc2SCc2n[nH]c3c2CCCC3)c1 +518031,CC(C)CNc1nc(C(=O)Nc2c3cc[nH]c3ccc2)cs1,315.12741,[M+H]+,20.0,test,CC(C)CNc1nc(C(=O)Nc2cccc3[nH]ccc23)cs1 +518032,CC(C)CNc1nc(C(=O)Nc2c3cc[nH]c3ccc2)cs1,315.12741,[M+H]+,20.0,test,CC(C)CNc1nc(C(=O)Nc2cccc3[nH]ccc23)cs1 +518033,CC(C)CNc1nc(C(=O)Nc2c3cc[nH]c3ccc2)cs1,315.12741,[M+H]+,60.0,test,CC(C)CNc1nc(C(=O)Nc2cccc3[nH]ccc23)cs1 +518034,CC(C)CNc1nc(C(=O)Nc2c3cc[nH]c3ccc2)cs1,315.12741,[M+H]+,30.0,test,CC(C)CNc1nc(C(=O)Nc2cccc3[nH]ccc23)cs1 +518035,CC(C)CNc1nc(C(=O)Nc2c3cc[nH]c3ccc2)cs1,315.12741,[M+H]+,20.0,test,CC(C)CNc1nc(C(=O)Nc2cccc3[nH]ccc23)cs1 +518036,CC(C)CNc1nc(C(=O)Nc2c3cc[nH]c3ccc2)cs1,315.12741,[M+H]+,60.0,test,CC(C)CNc1nc(C(=O)Nc2cccc3[nH]ccc23)cs1 +518037,CC(C)CNc1nc(C(=O)Nc2c3cc[nH]c3ccc2)cs1,315.12741,[M+H]+,30.0,test,CC(C)CNc1nc(C(=O)Nc2cccc3[nH]ccc23)cs1 +518038,CC(C)CNc1nc(C(=O)Nc2c3cc[nH]c3ccc2)cs1,315.12741,[M+H]+,20.0,test,CC(C)CNc1nc(C(=O)Nc2cccc3[nH]ccc23)cs1 +518039,CC(C)CNc1nc(C(=O)Nc2c3cc[nH]c3ccc2)cs1,332.15395,[M+NH4]+,20.0,test,CC(C)CNc1nc(C(=O)Nc2cccc3[nH]ccc23)cs1 +518040,CC(C)CNc1nc(C(=O)Nc2c3cc[nH]c3ccc2)cs1,332.15395,[M+NH4]+,20.0,test,CC(C)CNc1nc(C(=O)Nc2cccc3[nH]ccc23)cs1 +518041,CC(C)CNc1nc(C(=O)Nc2c3cc[nH]c3ccc2)cs1,332.15395,[M+NH4]+,60.0,test,CC(C)CNc1nc(C(=O)Nc2cccc3[nH]ccc23)cs1 +518042,CC(C)CNc1nc(C(=O)Nc2c3cc[nH]c3ccc2)cs1,332.15395,[M+NH4]+,20.0,test,CC(C)CNc1nc(C(=O)Nc2cccc3[nH]ccc23)cs1 +518043,CC(C)CNc1nc(C(=O)Nc2c3cc[nH]c3ccc2)cs1,332.15395,[M+NH4]+,60.0,test,CC(C)CNc1nc(C(=O)Nc2cccc3[nH]ccc23)cs1 +518044,Cc1n[nH]c(C)c1NC(=O)CC(c1ccsc1)n1cccc1,313.11286,[M-H]-,20.0,test,Cc1n[nH]c(C)c1NC(=O)CC(c1ccsc1)n1cccc1 +518045,Cc1n[nH]c(C)c1NC(=O)CC(c1ccsc1)n1cccc1,313.11286,[M-H]-,20.0,test,Cc1n[nH]c(C)c1NC(=O)CC(c1ccsc1)n1cccc1 +518046,Cc1n[nH]c(C)c1NC(=O)CC(c1ccsc1)n1cccc1,313.11286,[M-H]-,60.0,test,Cc1n[nH]c(C)c1NC(=O)CC(c1ccsc1)n1cccc1 +518047,Cc1n[nH]c(C)c1NC(=O)CC(c1ccsc1)n1cccc1,313.11286,[M-H]-,30.0,test,Cc1n[nH]c(C)c1NC(=O)CC(c1ccsc1)n1cccc1 +518048,Cc1n[nH]c(C)c1NC(=O)CC(c1ccsc1)n1cccc1,313.11286,[M-H]-,20.0,test,Cc1n[nH]c(C)c1NC(=O)CC(c1ccsc1)n1cccc1 +518049,Cc1n[nH]c(C)c1NC(=O)CC(c1ccsc1)n1cccc1,313.11286,[M-H]-,30.0,test,Cc1n[nH]c(C)c1NC(=O)CC(c1ccsc1)n1cccc1 +518050,Cc1n[nH]c(C)c1NC(=O)CC(c1ccsc1)n1cccc1,313.11286,[M-H]-,20.0,test,Cc1n[nH]c(C)c1NC(=O)CC(c1ccsc1)n1cccc1 +518051,Cc1n[nH]c(C)c1NC(=O)CC(c1ccsc1)n1cccc1,313.11286,[M-H]-,60.0,test,Cc1n[nH]c(C)c1NC(=O)CC(c1ccsc1)n1cccc1 +518052,Cc1n[nH]c(C)c1NC(=O)CC(c1ccsc1)n1cccc1,359.11833,[M+FA]-,20.0,test,Cc1n[nH]c(C)c1NC(=O)CC(c1ccsc1)n1cccc1 +518053,Cc1n[nH]c(C)c1NC(=O)CC(c1ccsc1)n1cccc1,359.11833,[M+FA]-,20.0,test,Cc1n[nH]c(C)c1NC(=O)CC(c1ccsc1)n1cccc1 +518054,Cc1n[nH]c(C)c1NC(=O)CC(c1ccsc1)n1cccc1,359.11833,[M+FA]-,60.0,test,Cc1n[nH]c(C)c1NC(=O)CC(c1ccsc1)n1cccc1 +518055,Cc1n[nH]c(C)c1NC(=O)CC(c1ccsc1)n1cccc1,359.11833,[M+FA]-,15.0,test,Cc1n[nH]c(C)c1NC(=O)CC(c1ccsc1)n1cccc1 +518056,Cc1n[nH]c(C)c1NC(=O)CC(c1ccsc1)n1cccc1,359.11833,[M+FA]-,20.0,test,Cc1n[nH]c(C)c1NC(=O)CC(c1ccsc1)n1cccc1 +518057,O=C(CC(c1ccsc1)n1cccc1)NCCc1cnc[nH]1,313.11286,[M-H]-,20.0,test,O=C(CC(c1ccsc1)n1cccc1)NCCc1cnc[nH]1 +518058,O=C(CC(c1ccsc1)n1cccc1)NCCc1cnc[nH]1,313.11286,[M-H]-,20.0,test,O=C(CC(c1ccsc1)n1cccc1)NCCc1cnc[nH]1 +518059,O=C(CC(c1ccsc1)n1cccc1)NCCc1cnc[nH]1,313.11286,[M-H]-,60.0,test,O=C(CC(c1ccsc1)n1cccc1)NCCc1cnc[nH]1 +518060,O=C(CC(c1ccsc1)n1cccc1)NCCc1cnc[nH]1,313.11286,[M-H]-,15.0,test,O=C(CC(c1ccsc1)n1cccc1)NCCc1cnc[nH]1 +518061,O=C(CC(c1ccsc1)n1cccc1)NCCc1cnc[nH]1,313.11286,[M-H]-,20.0,test,O=C(CC(c1ccsc1)n1cccc1)NCCc1cnc[nH]1 +518062,O=C(CC(c1ccsc1)n1cccc1)NCCc1cnc[nH]1,313.11286,[M-H]-,20.0,test,O=C(CC(c1ccsc1)n1cccc1)NCCc1cnc[nH]1 +518063,O=C(CC(c1ccsc1)n1cccc1)NCCc1cnc[nH]1,313.11286,[M-H]-,60.0,test,O=C(CC(c1ccsc1)n1cccc1)NCCc1cnc[nH]1 +518064,O=C(CC(c1ccsc1)n1cccc1)NCCc1cnc[nH]1,349.08953,[M+Cl]-,20.0,test,O=C(CC(c1ccsc1)n1cccc1)NCCc1cnc[nH]1 +518065,O=C(CC(c1ccsc1)n1cccc1)NCCc1cnc[nH]1,349.08953,[M+Cl]-,20.0,test,O=C(CC(c1ccsc1)n1cccc1)NCCc1cnc[nH]1 +518066,O=C(CC(c1ccsc1)n1cccc1)NCCc1cnc[nH]1,349.08953,[M+Cl]-,60.0,test,O=C(CC(c1ccsc1)n1cccc1)NCCc1cnc[nH]1 +518067,O=C(CC(c1ccsc1)n1cccc1)NCCc1cnc[nH]1,349.08953,[M+Cl]-,15.0,test,O=C(CC(c1ccsc1)n1cccc1)NCCc1cnc[nH]1 +518068,O=C(CC(c1ccsc1)n1cccc1)NCCc1cnc[nH]1,349.08953,[M+Cl]-,20.0,test,O=C(CC(c1ccsc1)n1cccc1)NCCc1cnc[nH]1 +518069,O=C(CC(c1ccsc1)n1cccc1)NCCc1cnc[nH]1,349.08953,[M+Cl]-,15.0,test,O=C(CC(c1ccsc1)n1cccc1)NCCc1cnc[nH]1 +518070,O=C(CC(c1ccsc1)n1cccc1)NCCc1cnc[nH]1,349.08953,[M+Cl]-,20.0,test,O=C(CC(c1ccsc1)n1cccc1)NCCc1cnc[nH]1 +518071,O=C(CC(c1ccsc1)n1cccc1)NCCc1cnc[nH]1,349.08953,[M+Cl]-,60.0,test,O=C(CC(c1ccsc1)n1cccc1)NCCc1cnc[nH]1 +518072,O=C(CC(c1ccsc1)n1cccc1)NCCc1cnc[nH]1,359.11833,[M+FA]-,20.0,test,O=C(CC(c1ccsc1)n1cccc1)NCCc1cnc[nH]1 +518073,O=C(CC(c1ccsc1)n1cccc1)NCCc1cnc[nH]1,359.11833,[M+FA]-,20.0,test,O=C(CC(c1ccsc1)n1cccc1)NCCc1cnc[nH]1 +518074,O=C(CC(c1ccsc1)n1cccc1)NCCc1cnc[nH]1,359.11833,[M+FA]-,60.0,test,O=C(CC(c1ccsc1)n1cccc1)NCCc1cnc[nH]1 +518075,O=C(CC(c1ccsc1)n1cccc1)NCCc1cnc[nH]1,359.11833,[M+FA]-,15.0,test,O=C(CC(c1ccsc1)n1cccc1)NCCc1cnc[nH]1 +518076,O=C(CC(c1ccsc1)n1cccc1)NCCc1cnc[nH]1,359.11833,[M+FA]-,20.0,test,O=C(CC(c1ccsc1)n1cccc1)NCCc1cnc[nH]1 +518077,CCCc1cc(=O)nc(SCc2nc3ccccc3n2C)[nH]1,313.11286,[M-H]-,20.0,test,CCCc1cc(=O)nc(SCc2nc3ccccc3n2C)[nH]1 +518078,CCCc1cc(=O)nc(SCc2nc3ccccc3n2C)[nH]1,313.11286,[M-H]-,20.0,test,CCCc1cc(=O)nc(SCc2nc3ccccc3n2C)[nH]1 +518079,CCCc1cc(=O)nc(SCc2nc3ccccc3n2C)[nH]1,313.11286,[M-H]-,45.0,test,CCCc1cc(=O)nc(SCc2nc3ccccc3n2C)[nH]1 +518080,CCCc1cc(=O)nc(SCc2nc3ccccc3n2C)[nH]1,313.11286,[M-H]-,60.0,test,CCCc1cc(=O)nc(SCc2nc3ccccc3n2C)[nH]1 +518081,CCCc1cc(=O)nc(SCc2nc3ccccc3n2C)[nH]1,313.11286,[M-H]-,20.0,test,CCCc1cc(=O)nc(SCc2nc3ccccc3n2C)[nH]1 +518082,CCCc1cc(=O)nc(SCc2nc3ccccc3n2C)[nH]1,313.11286,[M-H]-,45.0,test,CCCc1cc(=O)nc(SCc2nc3ccccc3n2C)[nH]1 +518083,CCCc1cc(=O)nc(SCc2nc3ccccc3n2C)[nH]1,313.11286,[M-H]-,20.0,test,CCCc1cc(=O)nc(SCc2nc3ccccc3n2C)[nH]1 +518084,CCCc1cc(=O)nc(SCc2nc3ccccc3n2C)[nH]1,313.11286,[M-H]-,60.0,test,CCCc1cc(=O)nc(SCc2nc3ccccc3n2C)[nH]1 +518085,O=C(CC(c1ccsc1)n1cccc1)NCCn1cccn1,313.11286,[M-H]-,20.0,test,O=C(CC(c1ccsc1)n1cccc1)NCCn1cccn1 +518086,O=C(CC(c1ccsc1)n1cccc1)NCCn1cccn1,313.11286,[M-H]-,20.0,test,O=C(CC(c1ccsc1)n1cccc1)NCCn1cccn1 +518087,O=C(CC(c1ccsc1)n1cccc1)NCCn1cccn1,313.11286,[M-H]-,60.0,test,O=C(CC(c1ccsc1)n1cccc1)NCCn1cccn1 +518088,O=C(CC(c1ccsc1)n1cccc1)NCCn1cccn1,313.11286,[M-H]-,30.0,test,O=C(CC(c1ccsc1)n1cccc1)NCCn1cccn1 +518089,O=C(CC(c1ccsc1)n1cccc1)NCCn1cccn1,313.11286,[M-H]-,20.0,test,O=C(CC(c1ccsc1)n1cccc1)NCCn1cccn1 +518090,O=C(CC(c1ccsc1)n1cccc1)NCCn1cccn1,359.11833,[M+FA]-,20.0,test,O=C(CC(c1ccsc1)n1cccc1)NCCn1cccn1 +518091,O=C(CC(c1ccsc1)n1cccc1)NCCn1cccn1,359.11833,[M+FA]-,20.0,test,O=C(CC(c1ccsc1)n1cccc1)NCCn1cccn1 +518092,O=C(CC(c1ccsc1)n1cccc1)NCCn1cccn1,359.11833,[M+FA]-,60.0,test,O=C(CC(c1ccsc1)n1cccc1)NCCn1cccn1 +518093,O=C(CC(c1ccsc1)n1cccc1)NCCn1cccn1,359.11833,[M+FA]-,15.0,test,O=C(CC(c1ccsc1)n1cccc1)NCCn1cccn1 +518094,O=C(CC(c1ccsc1)n1cccc1)NCCn1cccn1,359.11833,[M+FA]-,20.0,test,O=C(CC(c1ccsc1)n1cccc1)NCCn1cccn1 +518095,O=C(CC(c1ccsc1)n1cccc1)NCCn1cccn1,359.11833,[M+FA]-,15.0,test,O=C(CC(c1ccsc1)n1cccc1)NCCn1cccn1 +518096,O=C(CC(c1ccsc1)n1cccc1)NCCn1cccn1,359.11833,[M+FA]-,20.0,test,O=C(CC(c1ccsc1)n1cccc1)NCCn1cccn1 +518097,O=C(CC(c1ccsc1)n1cccc1)NCCn1cccn1,359.11833,[M+FA]-,60.0,test,O=C(CC(c1ccsc1)n1cccc1)NCCn1cccn1 +518098,O=C(CC(c1ccsc1)n1cccc1)NCCn1ccnc1,313.11286,[M-H]-,20.0,test,O=C(CC(c1ccsc1)n1cccc1)NCCn1ccnc1 +518099,O=C(CC(c1ccsc1)n1cccc1)NCCn1ccnc1,313.11286,[M-H]-,20.0,test,O=C(CC(c1ccsc1)n1cccc1)NCCn1ccnc1 +518100,O=C(CC(c1ccsc1)n1cccc1)NCCn1ccnc1,313.11286,[M-H]-,60.0,test,O=C(CC(c1ccsc1)n1cccc1)NCCn1ccnc1 +518101,O=C(CC(c1ccsc1)n1cccc1)NCCn1ccnc1,313.11286,[M-H]-,30.0,test,O=C(CC(c1ccsc1)n1cccc1)NCCn1ccnc1 +518102,O=C(CC(c1ccsc1)n1cccc1)NCCn1ccnc1,313.11286,[M-H]-,20.0,test,O=C(CC(c1ccsc1)n1cccc1)NCCn1ccnc1 +518103,O=C(CC(c1ccsc1)n1cccc1)NCCn1cccn1,315.12741,[M+H]+,20.0,test,O=C(CC(c1ccsc1)n1cccc1)NCCn1cccn1 +518104,O=C(CC(c1ccsc1)n1cccc1)NCCn1cccn1,315.12741,[M+H]+,20.0,test,O=C(CC(c1ccsc1)n1cccc1)NCCn1cccn1 +518105,O=C(CC(c1ccsc1)n1cccc1)NCCn1cccn1,315.12741,[M+H]+,60.0,test,O=C(CC(c1ccsc1)n1cccc1)NCCn1cccn1 +518106,O=C(CC(c1ccsc1)n1cccc1)NCCn1cccn1,315.12741,[M+H]+,15.0,test,O=C(CC(c1ccsc1)n1cccc1)NCCn1cccn1 +518107,O=C(CC(c1ccsc1)n1cccc1)NCCn1cccn1,315.12741,[M+H]+,20.0,test,O=C(CC(c1ccsc1)n1cccc1)NCCn1cccn1 +518108,O=C(CC(c1ccsc1)n1cccc1)NCCn1cccn1,315.12741,[M+H]+,20.0,test,O=C(CC(c1ccsc1)n1cccc1)NCCn1cccn1 +518109,O=C(CC(c1ccsc1)n1cccc1)NCCn1cccn1,315.12741,[M+H]+,60.0,test,O=C(CC(c1ccsc1)n1cccc1)NCCn1cccn1 +518110,O=C(CC(c1ccsc1)n1cccc1)NCCn1cccn1,315.12741,[M+H]+,15.0,test,O=C(CC(c1ccsc1)n1cccc1)NCCn1cccn1 +518111,CC(=O)N(CCn1nc(C)cc1C)c1nc2ccccc2s1,315.12741,[M+H]+,20.0,test,CC(=O)N(CCn1nc(C)cc1C)c1nc2ccccc2s1 +518112,CC(=O)N(CCn1nc(C)cc1C)c1nc2ccccc2s1,315.12741,[M+H]+,20.0,test,CC(=O)N(CCn1nc(C)cc1C)c1nc2ccccc2s1 +518113,CC(=O)N(CCn1nc(C)cc1C)c1nc2ccccc2s1,315.12741,[M+H]+,60.0,test,CC(=O)N(CCn1nc(C)cc1C)c1nc2ccccc2s1 +518114,CC(=O)N(CCn1nc(C)cc1C)c1nc2ccccc2s1,315.12741,[M+H]+,30.0,test,CC(=O)N(CCn1nc(C)cc1C)c1nc2ccccc2s1 +518115,CC(=O)N(CCn1nc(C)cc1C)c1nc2ccccc2s1,315.12741,[M+H]+,20.0,test,CC(=O)N(CCn1nc(C)cc1C)c1nc2ccccc2s1 +518116,CCCc1cc(=O)nc(SCc2nc3ccccc3n2C)[nH]1,315.12741,[M+H]+,20.0,test,CCCc1cc(=O)nc(SCc2nc3ccccc3n2C)[nH]1 +518117,CCCc1cc(=O)nc(SCc2nc3ccccc3n2C)[nH]1,315.12741,[M+H]+,20.0,test,CCCc1cc(=O)nc(SCc2nc3ccccc3n2C)[nH]1 +518118,CCCc1cc(=O)nc(SCc2nc3ccccc3n2C)[nH]1,315.12741,[M+H]+,60.0,test,CCCc1cc(=O)nc(SCc2nc3ccccc3n2C)[nH]1 +518119,CCCc1cc(=O)nc(SCc2nc3ccccc3n2C)[nH]1,315.12741,[M+H]+,30.0,test,CCCc1cc(=O)nc(SCc2nc3ccccc3n2C)[nH]1 +518120,CCCc1cc(=O)nc(SCc2nc3ccccc3n2C)[nH]1,315.12741,[M+H]+,20.0,test,CCCc1cc(=O)nc(SCc2nc3ccccc3n2C)[nH]1 +518121,CCCc1cc(=O)nc(SCc2nc3ccccc3n2C)[nH]1,315.12741,[M+H]+,60.0,test,CCCc1cc(=O)nc(SCc2nc3ccccc3n2C)[nH]1 +518122,CCCc1cc(=O)nc(SCc2nc3ccccc3n2C)[nH]1,315.12741,[M+H]+,30.0,test,CCCc1cc(=O)nc(SCc2nc3ccccc3n2C)[nH]1 +518123,CCCc1cc(=O)nc(SCc2nc3ccccc3n2C)[nH]1,315.12741,[M+H]+,20.0,test,CCCc1cc(=O)nc(SCc2nc3ccccc3n2C)[nH]1 +518124,CC(C)CNc1nc(C(=O)Nc2cccc3[nH]ccc23)cs1,315.12741,[M+H]+,20.0,test,CC(C)CNc1nc(C(=O)Nc2cccc3[nH]ccc23)cs1 +518125,CC(C)CNc1nc(C(=O)Nc2cccc3[nH]ccc23)cs1,315.12741,[M+H]+,20.0,test,CC(C)CNc1nc(C(=O)Nc2cccc3[nH]ccc23)cs1 +518126,CC(C)CNc1nc(C(=O)Nc2cccc3[nH]ccc23)cs1,315.12741,[M+H]+,60.0,test,CC(C)CNc1nc(C(=O)Nc2cccc3[nH]ccc23)cs1 +518127,CC(C)CNc1nc(C(=O)Nc2cccc3[nH]ccc23)cs1,315.12741,[M+H]+,30.0,test,CC(C)CNc1nc(C(=O)Nc2cccc3[nH]ccc23)cs1 +518128,CC(C)CNc1nc(C(=O)Nc2cccc3[nH]ccc23)cs1,315.12741,[M+H]+,20.0,test,CC(C)CNc1nc(C(=O)Nc2cccc3[nH]ccc23)cs1 +518129,CC(C)CNc1nc(C(=O)Nc2cccc3[nH]ccc23)cs1,315.12741,[M+H]+,30.0,test,CC(C)CNc1nc(C(=O)Nc2cccc3[nH]ccc23)cs1 +518130,CC(C)CNc1nc(C(=O)Nc2cccc3[nH]ccc23)cs1,315.12741,[M+H]+,20.0,test,CC(C)CNc1nc(C(=O)Nc2cccc3[nH]ccc23)cs1 +518131,CC(C)CNc1nc(C(=O)Nc2cccc3[nH]ccc23)cs1,315.12741,[M+H]+,60.0,test,CC(C)CNc1nc(C(=O)Nc2cccc3[nH]ccc23)cs1 +518132,O=C(CC(c1ccsc1)n1cccc1)NCCn1ccnc1,315.12741,[M+H]+,20.0,test,O=C(CC(c1ccsc1)n1cccc1)NCCn1ccnc1 +518133,O=C(CC(c1ccsc1)n1cccc1)NCCn1ccnc1,315.12741,[M+H]+,20.0,test,O=C(CC(c1ccsc1)n1cccc1)NCCn1ccnc1 +518134,O=C(CC(c1ccsc1)n1cccc1)NCCn1ccnc1,315.12741,[M+H]+,60.0,test,O=C(CC(c1ccsc1)n1cccc1)NCCn1ccnc1 +518135,O=C(CC(c1ccsc1)n1cccc1)NCCn1ccnc1,315.12741,[M+H]+,30.0,test,O=C(CC(c1ccsc1)n1cccc1)NCCn1ccnc1 +518136,O=C(CC(c1ccsc1)n1cccc1)NCCn1ccnc1,315.12741,[M+H]+,20.0,test,O=C(CC(c1ccsc1)n1cccc1)NCCn1ccnc1 +518137,O=C(CC(c1ccsc1)n1cccc1)NCCn1ccnc1,315.12741,[M+H]+,60.0,test,O=C(CC(c1ccsc1)n1cccc1)NCCn1ccnc1 +518138,O=C(CC(c1ccsc1)n1cccc1)NCCn1ccnc1,315.12741,[M+H]+,30.0,test,O=C(CC(c1ccsc1)n1cccc1)NCCn1ccnc1 +518139,O=C(CC(c1ccsc1)n1cccc1)NCCn1ccnc1,315.12741,[M+H]+,20.0,test,O=C(CC(c1ccsc1)n1cccc1)NCCn1ccnc1 +518140,COc1ccccc1-c1nnc2n1N=CC=C(C(C)(C)C)S2,315.12741,[M+H]+,20.0,test,COc1ccccc1-c1nnc2n1N=CC=C(C(C)(C)C)S2 +518141,COc1ccccc1-c1nnc2n1N=CC=C(C(C)(C)C)S2,315.12741,[M+H]+,20.0,test,COc1ccccc1-c1nnc2n1N=CC=C(C(C)(C)C)S2 +518142,COc1ccccc1-c1nnc2n1N=CC=C(C(C)(C)C)S2,315.12741,[M+H]+,45.0,test,COc1ccccc1-c1nnc2n1N=CC=C(C(C)(C)C)S2 +518143,COc1ccccc1-c1nnc2n1N=CC=C(C(C)(C)C)S2,315.12741,[M+H]+,60.0,test,COc1ccccc1-c1nnc2n1N=CC=C(C(C)(C)C)S2 +518144,COc1ccccc1-c1nnc2n1N=CC=C(C(C)(C)C)S2,315.12741,[M+H]+,20.0,test,COc1ccccc1-c1nnc2n1N=CC=C(C(C)(C)C)S2 +518145,COc1ccccc1-c1nnc2n1N=CC=C(C(C)(C)C)S2,315.12741,[M+H]+,20.0,test,COc1ccccc1-c1nnc2n1N=CC=C(C(C)(C)C)S2 +518146,COc1ccccc1-c1nnc2n1N=CC=C(C(C)(C)C)S2,315.12741,[M+H]+,60.0,test,COc1ccccc1-c1nnc2n1N=CC=C(C(C)(C)C)S2 +518147,COc1ccccc1-c1nnc2n1N=CC=C(C(C)(C)C)S2,315.12741,[M+H]+,45.0,test,COc1ccccc1-c1nnc2n1N=CC=C(C(C)(C)C)S2 +518148,O=C(CSc1ccc(-c2ccccn2)nn1)N1CCCCC1,315.12741,[M+H]+,20.0,test,O=C(CSc1ccc(-c2ccccn2)nn1)N1CCCCC1 +518149,O=C(CSc1ccc(-c2ccccn2)nn1)N1CCCCC1,315.12741,[M+H]+,20.0,test,O=C(CSc1ccc(-c2ccccn2)nn1)N1CCCCC1 +518150,O=C(CSc1ccc(-c2ccccn2)nn1)N1CCCCC1,315.12741,[M+H]+,60.0,test,O=C(CSc1ccc(-c2ccccn2)nn1)N1CCCCC1 +518151,O=C(CSc1ccc(-c2ccccn2)nn1)N1CCCCC1,315.12741,[M+H]+,15.0,test,O=C(CSc1ccc(-c2ccccn2)nn1)N1CCCCC1 +518152,O=C(CSc1ccc(-c2ccccn2)nn1)N1CCCCC1,315.12741,[M+H]+,20.0,test,O=C(CSc1ccc(-c2ccccn2)nn1)N1CCCCC1 +518153,c1ccc2c(c1)ccc1nnc(SCCN3CCOCC3)n12,315.12741,[M+H]+,20.0,test,c1ccc2c(c1)ccc1nnc(SCCN3CCOCC3)n12 +518154,c1ccc2c(c1)ccc1nnc(SCCN3CCOCC3)n12,315.12741,[M+H]+,20.0,test,c1ccc2c(c1)ccc1nnc(SCCN3CCOCC3)n12 +518155,c1ccc2c(c1)ccc1nnc(SCCN3CCOCC3)n12,315.12741,[M+H]+,60.0,test,c1ccc2c(c1)ccc1nnc(SCCN3CCOCC3)n12 +518156,c1ccc2c(c1)ccc1nnc(SCCN3CCOCC3)n12,315.12741,[M+H]+,30.0,test,c1ccc2c(c1)ccc1nnc(SCCN3CCOCC3)n12 +518157,c1ccc2c(c1)ccc1nnc(SCCN3CCOCC3)n12,315.12741,[M+H]+,20.0,test,c1ccc2c(c1)ccc1nnc(SCCN3CCOCC3)n12 +518158,c1ccc2c(c1)ccc1nnc(SCCN3CCOCC3)n12,315.12741,[M+H]+,30.0,test,c1ccc2c(c1)ccc1nnc(SCCN3CCOCC3)n12 +518159,c1ccc2c(c1)ccc1nnc(SCCN3CCOCC3)n12,315.12741,[M+H]+,20.0,test,c1ccc2c(c1)ccc1nnc(SCCN3CCOCC3)n12 +518160,c1ccc2c(c1)ccc1nnc(SCCN3CCOCC3)n12,315.12741,[M+H]+,60.0,test,c1ccc2c(c1)ccc1nnc(SCCN3CCOCC3)n12 +518161,CCn1c(C)nnc1SCc1nc(-c2ccccc2)oc1C,315.12741,[M+H]+,20.0,test,CCn1c(C)nnc1SCc1nc(-c2ccccc2)oc1C +518162,CCn1c(C)nnc1SCc1nc(-c2ccccc2)oc1C,315.12741,[M+H]+,20.0,test,CCn1c(C)nnc1SCc1nc(-c2ccccc2)oc1C +518163,CCn1c(C)nnc1SCc1nc(-c2ccccc2)oc1C,315.12741,[M+H]+,60.0,test,CCn1c(C)nnc1SCc1nc(-c2ccccc2)oc1C +518164,CCn1c(C)nnc1SCc1nc(-c2ccccc2)oc1C,315.12741,[M+H]+,30.0,test,CCn1c(C)nnc1SCc1nc(-c2ccccc2)oc1C +518165,CCn1c(C)nnc1SCc1nc(-c2ccccc2)oc1C,315.12741,[M+H]+,20.0,test,CCn1c(C)nnc1SCc1nc(-c2ccccc2)oc1C +518166,CCn1c(C)nnc1SCc1nc(-c2ccccc2)oc1C,315.12741,[M+H]+,20.0,test,CCn1c(C)nnc1SCc1nc(-c2ccccc2)oc1C +518167,CCn1c(C)nnc1SCc1nc(-c2ccccc2)oc1C,315.12741,[M+H]+,30.0,test,CCn1c(C)nnc1SCc1nc(-c2ccccc2)oc1C +518168,CCn1c(C)nnc1SCc1nc(-c2ccccc2)oc1C,315.12741,[M+H]+,60.0,test,CCn1c(C)nnc1SCc1nc(-c2ccccc2)oc1C +518169,Cc1nc(C(=O)N2CCC3CN(c4ccccn4)CC32)cs1,315.12741,[M+H]+,20.0,test,Cc1nc(C(=O)N2CCC3CN(c4ccccn4)CC32)cs1 +518170,Cc1nc(C(=O)N2CCC3CN(c4ccccn4)CC32)cs1,315.12741,[M+H]+,20.0,test,Cc1nc(C(=O)N2CCC3CN(c4ccccn4)CC32)cs1 +518171,Cc1nc(C(=O)N2CCC3CN(c4ccccn4)CC32)cs1,315.12741,[M+H]+,45.0,test,Cc1nc(C(=O)N2CCC3CN(c4ccccn4)CC32)cs1 +518172,Cc1nc(C(=O)N2CCC3CN(c4ccccn4)CC32)cs1,315.12741,[M+H]+,60.0,test,Cc1nc(C(=O)N2CCC3CN(c4ccccn4)CC32)cs1 +518173,Cc1nc(C(=O)N2CCC3CN(c4ccccn4)CC32)cs1,315.12741,[M+H]+,20.0,test,Cc1nc(C(=O)N2CCC3CN(c4ccccn4)CC32)cs1 +518174,Cc1nc(C(=O)N2CCC3CN(c4ccccn4)CC32)cs1,315.12741,[M+H]+,60.0,test,Cc1nc(C(=O)N2CCC3CN(c4ccccn4)CC32)cs1 +518175,Cc1nc(C(=O)N2CCC3CN(c4ccccn4)CC32)cs1,315.12741,[M+H]+,45.0,test,Cc1nc(C(=O)N2CCC3CN(c4ccccn4)CC32)cs1 +518176,Cc1nc(C(=O)N2CCC3CN(c4ccccn4)CC32)cs1,315.12741,[M+H]+,20.0,test,Cc1nc(C(=O)N2CCC3CN(c4ccccn4)CC32)cs1 +518177,O=C1CN(c2nnc(C3CC3)s2)CCN1Cc1ccccc1,315.12741,[M+H]+,45.0,test,O=C1CN(c2nnc(C3CC3)s2)CCN1Cc1ccccc1 +518178,O=C1CN(c2nnc(C3CC3)s2)CCN1Cc1ccccc1,315.12741,[M+H]+,45.0,test,O=C1CN(c2nnc(C3CC3)s2)CCN1Cc1ccccc1 +518179,O=C1CN(c2nnc(C3CC3)s2)CCN1Cc1ccccc1,315.12741,[M+H]+,30.0,test,O=C1CN(c2nnc(C3CC3)s2)CCN1Cc1ccccc1 +518180,O=C1CN(c2nnc(C3CC3)s2)CCN1Cc1ccccc1,315.12741,[M+H]+,20.0,test,O=C1CN(c2nnc(C3CC3)s2)CCN1Cc1ccccc1 +518181,O=C1CN(c2nnc(C3CC3)s2)CCN1Cc1ccccc1,315.12741,[M+H]+,60.0,test,O=C1CN(c2nnc(C3CC3)s2)CCN1Cc1ccccc1 +518182,O=C1CN(c2nnc(C3CC3)s2)CCN1Cc1ccccc1,315.12741,[M+H]+,45.0,test,O=C1CN(c2nnc(C3CC3)s2)CCN1Cc1ccccc1 +518183,O=C1CN(c2nnc(C3CC3)s2)CCN1Cc1ccccc1,315.12741,[M+H]+,60.0,test,O=C1CN(c2nnc(C3CC3)s2)CCN1Cc1ccccc1 +518184,O=C1CN(c2nnc(C3CC3)s2)CCN1Cc1ccccc1,315.12741,[M+H]+,20.0,test,O=C1CN(c2nnc(C3CC3)s2)CCN1Cc1ccccc1 +518185,N#Cc1sc2nc(N3CCOCC3)c3c(c2c1N)CCCC3,315.12741,[M+H]+,20.0,test,N#Cc1sc2nc(N3CCOCC3)c3c(c2c1N)CCCC3 +518186,N#Cc1sc2nc(N3CCOCC3)c3c(c2c1N)CCCC3,315.12741,[M+H]+,20.0,test,N#Cc1sc2nc(N3CCOCC3)c3c(c2c1N)CCCC3 +518187,N#Cc1sc2nc(N3CCOCC3)c3c(c2c1N)CCCC3,315.12741,[M+H]+,45.0,test,N#Cc1sc2nc(N3CCOCC3)c3c(c2c1N)CCCC3 +518188,N#Cc1sc2nc(N3CCOCC3)c3c(c2c1N)CCCC3,315.12741,[M+H]+,60.0,test,N#Cc1sc2nc(N3CCOCC3)c3c(c2c1N)CCCC3 +518189,N#Cc1sc2nc(N3CCOCC3)c3c(c2c1N)CCCC3,315.12741,[M+H]+,20.0,test,N#Cc1sc2nc(N3CCOCC3)c3c(c2c1N)CCCC3 +518190,CCOc1ccc2nc(N3CC(Cn4ccnc4)C3)sc2c1,315.12741,[M+H]+,20.0,test,CCOc1ccc2nc(N3CC(Cn4ccnc4)C3)sc2c1 +518191,CCOc1ccc2nc(N3CC(Cn4ccnc4)C3)sc2c1,315.12741,[M+H]+,20.0,test,CCOc1ccc2nc(N3CC(Cn4ccnc4)C3)sc2c1 +518192,CCOc1ccc2nc(N3CC(Cn4ccnc4)C3)sc2c1,315.12741,[M+H]+,30.0,test,CCOc1ccc2nc(N3CC(Cn4ccnc4)C3)sc2c1 +518193,CCOc1ccc2nc(N3CC(Cn4ccnc4)C3)sc2c1,315.12741,[M+H]+,60.0,test,CCOc1ccc2nc(N3CC(Cn4ccnc4)C3)sc2c1 +518194,CCOc1ccc2nc(N3CC(Cn4ccnc4)C3)sc2c1,315.12741,[M+H]+,15.0,test,CCOc1ccc2nc(N3CC(Cn4ccnc4)C3)sc2c1 +518195,CCOc1ccc2nc(N3CC(Cn4ccnc4)C3)sc2c1,315.12741,[M+H]+,20.0,test,CCOc1ccc2nc(N3CC(Cn4ccnc4)C3)sc2c1 +518196,CCOc1ccc2nc(N3CC(Cn4ccnc4)C3)sc2c1,315.12741,[M+H]+,60.0,test,CCOc1ccc2nc(N3CC(Cn4ccnc4)C3)sc2c1 +518197,CCOc1ccc2nc(N3CC(Cn4ccnc4)C3)sc2c1,315.12741,[M+H]+,20.0,test,CCOc1ccc2nc(N3CC(Cn4ccnc4)C3)sc2c1 +518198,Cc1cc(C(=O)Nc2nc3c(s2)CCCC3)nc(C2CC2)n1,315.12741,[M+H]+,20.0,test,Cc1cc(C(=O)Nc2nc3c(s2)CCCC3)nc(C2CC2)n1 +518199,Cc1cc(C(=O)Nc2nc3c(s2)CCCC3)nc(C2CC2)n1,315.12741,[M+H]+,20.0,test,Cc1cc(C(=O)Nc2nc3c(s2)CCCC3)nc(C2CC2)n1 +518200,Cc1cc(C(=O)Nc2nc3c(s2)CCCC3)nc(C2CC2)n1,315.12741,[M+H]+,60.0,test,Cc1cc(C(=O)Nc2nc3c(s2)CCCC3)nc(C2CC2)n1 +518201,Cc1cc(C(=O)Nc2nc3c(s2)CCCC3)nc(C2CC2)n1,315.12741,[M+H]+,15.0,test,Cc1cc(C(=O)Nc2nc3c(s2)CCCC3)nc(C2CC2)n1 +518202,Cc1cc(C(=O)Nc2nc3c(s2)CCCC3)nc(C2CC2)n1,315.12741,[M+H]+,20.0,test,Cc1cc(C(=O)Nc2nc3c(s2)CCCC3)nc(C2CC2)n1 +518203,Cc1cc(C(=O)Nc2nc3c(s2)CCCC3)nc(C2CC2)n1,315.12741,[M+H]+,45.0,test,Cc1cc(C(=O)Nc2nc3c(s2)CCCC3)nc(C2CC2)n1 +518204,Cc1cc(C(=O)Nc2nc3c(s2)CCCC3)nc(C2CC2)n1,315.12741,[M+H]+,60.0,test,Cc1cc(C(=O)Nc2nc3c(s2)CCCC3)nc(C2CC2)n1 +518205,Cc1cc(C(=O)Nc2nc3c(s2)CCCC3)nc(C2CC2)n1,315.12741,[M+H]+,20.0,test,Cc1cc(C(=O)Nc2nc3c(s2)CCCC3)nc(C2CC2)n1 +518206,Cc1n[nH]c(C)c1NC(=O)CC(c1ccsc1)n1cccc1,315.12741,[M+H]+,20.0,test,Cc1n[nH]c(C)c1NC(=O)CC(c1ccsc1)n1cccc1 +518207,Cc1n[nH]c(C)c1NC(=O)CC(c1ccsc1)n1cccc1,315.12741,[M+H]+,20.0,test,Cc1n[nH]c(C)c1NC(=O)CC(c1ccsc1)n1cccc1 +518208,Cc1n[nH]c(C)c1NC(=O)CC(c1ccsc1)n1cccc1,315.12741,[M+H]+,60.0,test,Cc1n[nH]c(C)c1NC(=O)CC(c1ccsc1)n1cccc1 +518209,Cc1n[nH]c(C)c1NC(=O)CC(c1ccsc1)n1cccc1,315.12741,[M+H]+,15.0,test,Cc1n[nH]c(C)c1NC(=O)CC(c1ccsc1)n1cccc1 +518210,Cc1n[nH]c(C)c1NC(=O)CC(c1ccsc1)n1cccc1,315.12741,[M+H]+,20.0,test,Cc1n[nH]c(C)c1NC(=O)CC(c1ccsc1)n1cccc1 +518211,Cc1n[nH]c(C)c1NC(=O)CC(c1ccsc1)n1cccc1,315.12741,[M+H]+,20.0,test,Cc1n[nH]c(C)c1NC(=O)CC(c1ccsc1)n1cccc1 +518212,Cc1n[nH]c(C)c1NC(=O)CC(c1ccsc1)n1cccc1,315.12741,[M+H]+,15.0,test,Cc1n[nH]c(C)c1NC(=O)CC(c1ccsc1)n1cccc1 +518213,Cc1n[nH]c(C)c1NC(=O)CC(c1ccsc1)n1cccc1,315.12741,[M+H]+,60.0,test,Cc1n[nH]c(C)c1NC(=O)CC(c1ccsc1)n1cccc1 +518214,O=C(CC(c1ccsc1)n1cccc1)NCCc1cnc[nH]1,315.12741,[M+H]+,20.0,test,O=C(CC(c1ccsc1)n1cccc1)NCCc1cnc[nH]1 +518215,O=C(CC(c1ccsc1)n1cccc1)NCCc1cnc[nH]1,315.12741,[M+H]+,20.0,test,O=C(CC(c1ccsc1)n1cccc1)NCCc1cnc[nH]1 +518216,O=C(CC(c1ccsc1)n1cccc1)NCCc1cnc[nH]1,315.12741,[M+H]+,60.0,test,O=C(CC(c1ccsc1)n1cccc1)NCCc1cnc[nH]1 +518217,O=C(CC(c1ccsc1)n1cccc1)NCCc1cnc[nH]1,315.12741,[M+H]+,30.0,test,O=C(CC(c1ccsc1)n1cccc1)NCCc1cnc[nH]1 +518218,O=C(CC(c1ccsc1)n1cccc1)NCCc1cnc[nH]1,315.12741,[M+H]+,20.0,test,O=C(CC(c1ccsc1)n1cccc1)NCCc1cnc[nH]1 +518219,O=C(CC(c1ccsc1)n1cccc1)NCCc1cnc[nH]1,315.12741,[M+H]+,60.0,test,O=C(CC(c1ccsc1)n1cccc1)NCCc1cnc[nH]1 +518220,O=C(CC(c1ccsc1)n1cccc1)NCCc1cnc[nH]1,315.12741,[M+H]+,30.0,test,O=C(CC(c1ccsc1)n1cccc1)NCCc1cnc[nH]1 +518221,O=C(CC(c1ccsc1)n1cccc1)NCCc1cnc[nH]1,315.12741,[M+H]+,20.0,test,O=C(CC(c1ccsc1)n1cccc1)NCCc1cnc[nH]1 +518222,Cc1ccc(C)c(CSc2n[nH]c3nc(=O)c(C)c(C)n23)c1,315.12741,[M+H]+,20.0,test,Cc1ccc(C)c(CSc2n[nH]c3nc(=O)c(C)c(C)n23)c1 +518223,Cc1ccc(C)c(CSc2n[nH]c3nc(=O)c(C)c(C)n23)c1,315.12741,[M+H]+,20.0,test,Cc1ccc(C)c(CSc2n[nH]c3nc(=O)c(C)c(C)n23)c1 +518224,Cc1ccc(C)c(CSc2n[nH]c3nc(=O)c(C)c(C)n23)c1,315.12741,[M+H]+,60.0,test,Cc1ccc(C)c(CSc2n[nH]c3nc(=O)c(C)c(C)n23)c1 +518225,Cc1ccc(C)c(CSc2n[nH]c3nc(=O)c(C)c(C)n23)c1,315.12741,[M+H]+,30.0,test,Cc1ccc(C)c(CSc2n[nH]c3nc(=O)c(C)c(C)n23)c1 +518226,Cc1ccc(C)c(CSc2n[nH]c3nc(=O)c(C)c(C)n23)c1,315.12741,[M+H]+,20.0,test,Cc1ccc(C)c(CSc2n[nH]c3nc(=O)c(C)c(C)n23)c1 +518227,Cc1cc(NC(=O)Nc2ccc(Cn3ccnc3)cc2)nn1C,309.14693,[M-H]-,15.0,test,Cc1cc(NC(=O)Nc2ccc(Cn3ccnc3)cc2)nn1C +518228,Cc1cc(NC(=O)Nc2ccc(Cn3ccnc3)cc2)nn1C,309.14693,[M-H]-,15.0,test,Cc1cc(NC(=O)Nc2ccc(Cn3ccnc3)cc2)nn1C +518229,Cc1cc(NC(=O)Nc2ccc(Cn3ccnc3)cc2)nn1C,309.14693,[M-H]-,20.0,test,Cc1cc(NC(=O)Nc2ccc(Cn3ccnc3)cc2)nn1C +518230,Cc1cc(NC(=O)Nc2ccc(Cn3ccnc3)cc2)nn1C,309.14693,[M-H]-,60.0,test,Cc1cc(NC(=O)Nc2ccc(Cn3ccnc3)cc2)nn1C +518231,Cc1cc(NC(=O)Nc2ccc(Cn3ccnc3)cc2)nn1C,309.14693,[M-H]-,15.0,test,Cc1cc(NC(=O)Nc2ccc(Cn3ccnc3)cc2)nn1C +518232,Cc1cc(NC(=O)Nc2ccc(Cn3ccnc3)cc2)nn1C,355.15241,[M+FA]-,20.0,test,Cc1cc(NC(=O)Nc2ccc(Cn3ccnc3)cc2)nn1C +518233,Cc1cc(NC(=O)Nc2ccc(Cn3ccnc3)cc2)nn1C,355.15241,[M+FA]-,20.0,test,Cc1cc(NC(=O)Nc2ccc(Cn3ccnc3)cc2)nn1C +518234,Cc1cc(NC(=O)Nc2ccc(Cn3ccnc3)cc2)nn1C,355.15241,[M+FA]-,60.0,test,Cc1cc(NC(=O)Nc2ccc(Cn3ccnc3)cc2)nn1C +518235,Cc1cc(NC(=O)Nc2ccc(Cn3ccnc3)cc2)nn1C,355.15241,[M+FA]-,15.0,test,Cc1cc(NC(=O)Nc2ccc(Cn3ccnc3)cc2)nn1C +518236,Cc1cc(NC(=O)Nc2ccc(Cn3ccnc3)cc2)nn1C,355.15241,[M+FA]-,20.0,test,Cc1cc(NC(=O)Nc2ccc(Cn3ccnc3)cc2)nn1C +518237,Cc1ccc(-c2n[nH]c(C(=O)N(C)Cc3n[nH]c(C)n3)c2)cc1,309.14693,[M-H]-,20.0,test,Cc1ccc(-c2cc(C(=O)N(C)Cc3n[nH]c(C)n3)[nH]n2)cc1 +518238,Cc1ccc(-c2n[nH]c(C(=O)N(C)Cc3n[nH]c(C)n3)c2)cc1,309.14693,[M-H]-,20.0,test,Cc1ccc(-c2cc(C(=O)N(C)Cc3n[nH]c(C)n3)[nH]n2)cc1 +518239,Cc1ccc(-c2n[nH]c(C(=O)N(C)Cc3n[nH]c(C)n3)c2)cc1,309.14693,[M-H]-,60.0,test,Cc1ccc(-c2cc(C(=O)N(C)Cc3n[nH]c(C)n3)[nH]n2)cc1 +518240,Cc1ccc(-c2n[nH]c(C(=O)N(C)Cc3n[nH]c(C)n3)c2)cc1,309.14693,[M-H]-,30.0,test,Cc1ccc(-c2cc(C(=O)N(C)Cc3n[nH]c(C)n3)[nH]n2)cc1 +518241,Cc1ccc(-c2n[nH]c(C(=O)N(C)Cc3n[nH]c(C)n3)c2)cc1,309.14693,[M-H]-,20.0,test,Cc1ccc(-c2cc(C(=O)N(C)Cc3n[nH]c(C)n3)[nH]n2)cc1 +518242,Cc1ccc(-c2n[nH]c(C(=O)N(C)Cc3n[nH]c(C)n3)c2)cc1,309.14693,[M-H]-,60.0,test,Cc1ccc(-c2cc(C(=O)N(C)Cc3n[nH]c(C)n3)[nH]n2)cc1 +518243,Cc1ccc(-c2n[nH]c(C(=O)N(C)Cc3n[nH]c(C)n3)c2)cc1,309.14693,[M-H]-,30.0,test,Cc1ccc(-c2cc(C(=O)N(C)Cc3n[nH]c(C)n3)[nH]n2)cc1 +518244,Cc1ccc(-c2n[nH]c(C(=O)N(C)Cc3n[nH]c(C)n3)c2)cc1,309.14693,[M-H]-,20.0,test,Cc1ccc(-c2cc(C(=O)N(C)Cc3n[nH]c(C)n3)[nH]n2)cc1 +518245,CC(NC(=O)CCn1cnc2c(N)ncnc21)c1ccccc1,309.14693,[M-H]-,30.0,test,CC(NC(=O)CCn1cnc2c(N)ncnc21)c1ccccc1 +518246,CC(NC(=O)CCn1cnc2c(N)ncnc21)c1ccccc1,309.14693,[M-H]-,30.0,test,CC(NC(=O)CCn1cnc2c(N)ncnc21)c1ccccc1 +518247,CC(NC(=O)CCn1cnc2c(N)ncnc21)c1ccccc1,309.14693,[M-H]-,20.0,test,CC(NC(=O)CCn1cnc2c(N)ncnc21)c1ccccc1 +518248,CC(NC(=O)CCn1cnc2c(N)ncnc21)c1ccccc1,309.14693,[M-H]-,60.0,test,CC(NC(=O)CCn1cnc2c(N)ncnc21)c1ccccc1 +518249,CC(NC(=O)CCn1cnc2c(N)ncnc21)c1ccccc1,309.14693,[M-H]-,30.0,test,CC(NC(=O)CCn1cnc2c(N)ncnc21)c1ccccc1 +518250,CC(NC(=O)CCn1cnc2c(N)ncnc21)c1ccccc1,355.15241,[M+FA]-,20.0,test,CC(NC(=O)CCn1cnc2c(N)ncnc21)c1ccccc1 +518251,CC(NC(=O)CCn1cnc2c(N)ncnc21)c1ccccc1,355.15241,[M+FA]-,20.0,test,CC(NC(=O)CCn1cnc2c(N)ncnc21)c1ccccc1 +518252,CC(NC(=O)CCn1cnc2c(N)ncnc21)c1ccccc1,355.15241,[M+FA]-,60.0,test,CC(NC(=O)CCn1cnc2c(N)ncnc21)c1ccccc1 +518253,CC(NC(=O)CCn1cnc2c(N)ncnc21)c1ccccc1,355.15241,[M+FA]-,15.0,test,CC(NC(=O)CCn1cnc2c(N)ncnc21)c1ccccc1 +518254,CC(NC(=O)CCn1cnc2c(N)ncnc21)c1ccccc1,355.15241,[M+FA]-,20.0,test,CC(NC(=O)CCn1cnc2c(N)ncnc21)c1ccccc1 +518255,Cc1ccc(-c2n[nH]c(C(=O)N(C)Cc3n[nH]c(C)n3)c2)cc1,311.16148,[M+H]+,20.0,test,Cc1ccc(-c2cc(C(=O)N(C)Cc3n[nH]c(C)n3)[nH]n2)cc1 +518256,Cc1ccc(-c2n[nH]c(C(=O)N(C)Cc3n[nH]c(C)n3)c2)cc1,311.16148,[M+H]+,20.0,test,Cc1ccc(-c2cc(C(=O)N(C)Cc3n[nH]c(C)n3)[nH]n2)cc1 +518257,Cc1ccc(-c2n[nH]c(C(=O)N(C)Cc3n[nH]c(C)n3)c2)cc1,311.16148,[M+H]+,60.0,test,Cc1ccc(-c2cc(C(=O)N(C)Cc3n[nH]c(C)n3)[nH]n2)cc1 +518258,Cc1ccc(-c2n[nH]c(C(=O)N(C)Cc3n[nH]c(C)n3)c2)cc1,311.16148,[M+H]+,30.0,test,Cc1ccc(-c2cc(C(=O)N(C)Cc3n[nH]c(C)n3)[nH]n2)cc1 +518259,Cc1ccc(-c2n[nH]c(C(=O)N(C)Cc3n[nH]c(C)n3)c2)cc1,311.16148,[M+H]+,20.0,test,Cc1ccc(-c2cc(C(=O)N(C)Cc3n[nH]c(C)n3)[nH]n2)cc1 +518260,Cc1ccc(-c2n[nH]c(C(=O)N(C)Cc3n[nH]c(C)n3)c2)cc1,311.16148,[M+H]+,60.0,test,Cc1ccc(-c2cc(C(=O)N(C)Cc3n[nH]c(C)n3)[nH]n2)cc1 +518261,Cc1ccc(-c2n[nH]c(C(=O)N(C)Cc3n[nH]c(C)n3)c2)cc1,311.16148,[M+H]+,30.0,test,Cc1ccc(-c2cc(C(=O)N(C)Cc3n[nH]c(C)n3)[nH]n2)cc1 +518262,Cc1ccc(-c2n[nH]c(C(=O)N(C)Cc3n[nH]c(C)n3)c2)cc1,311.16148,[M+H]+,20.0,test,Cc1ccc(-c2cc(C(=O)N(C)Cc3n[nH]c(C)n3)[nH]n2)cc1 +518263,CC(=O)N1CCN(c2nn3c(C)nnc3c3ccccc23)CC1,311.16148,[M+H]+,20.0,test,CC(=O)N1CCN(c2nn3c(C)nnc3c3ccccc23)CC1 +518264,CC(=O)N1CCN(c2nn3c(C)nnc3c3ccccc23)CC1,311.16148,[M+H]+,20.0,test,CC(=O)N1CCN(c2nn3c(C)nnc3c3ccccc23)CC1 +518265,CC(=O)N1CCN(c2nn3c(C)nnc3c3ccccc23)CC1,311.16148,[M+H]+,60.0,test,CC(=O)N1CCN(c2nn3c(C)nnc3c3ccccc23)CC1 +518266,CC(=O)N1CCN(c2nn3c(C)nnc3c3ccccc23)CC1,311.16148,[M+H]+,20.0,test,CC(=O)N1CCN(c2nn3c(C)nnc3c3ccccc23)CC1 +518267,CC(=O)N1CCN(c2nn3c(C)nnc3c3ccccc23)CC1,311.16148,[M+H]+,45.0,test,CC(=O)N1CCN(c2nn3c(C)nnc3c3ccccc23)CC1 +518268,CC(=O)N1CCN(c2nn3c(C)nnc3c3ccccc23)CC1,311.16148,[M+H]+,60.0,test,CC(=O)N1CCN(c2nn3c(C)nnc3c3ccccc23)CC1 +518269,CC(=O)N1CCN(c2nn3c(C)nnc3c3ccccc23)CC1,311.16148,[M+H]+,20.0,test,CC(=O)N1CCN(c2nn3c(C)nnc3c3ccccc23)CC1 +518270,CC(=O)N1CCN(c2nn3c(C)nnc3c3ccccc23)CC1,311.16148,[M+H]+,45.0,test,CC(=O)N1CCN(c2nn3c(C)nnc3c3ccccc23)CC1 +518271,CC(NC(=O)CCn1cnc2c(N)ncnc21)c1ccccc1,311.16148,[M+H]+,20.0,test,CC(NC(=O)CCn1cnc2c(N)ncnc21)c1ccccc1 +518272,CC(NC(=O)CCn1cnc2c(N)ncnc21)c1ccccc1,311.16148,[M+H]+,20.0,test,CC(NC(=O)CCn1cnc2c(N)ncnc21)c1ccccc1 +518273,CC(NC(=O)CCn1cnc2c(N)ncnc21)c1ccccc1,311.16148,[M+H]+,60.0,test,CC(NC(=O)CCn1cnc2c(N)ncnc21)c1ccccc1 +518274,CC(NC(=O)CCn1cnc2c(N)ncnc21)c1ccccc1,311.16148,[M+H]+,20.0,test,CC(NC(=O)CCn1cnc2c(N)ncnc21)c1ccccc1 +518275,CC(NC(=O)CCn1cnc2c(N)ncnc21)c1ccccc1,311.16148,[M+H]+,45.0,test,CC(NC(=O)CCn1cnc2c(N)ncnc21)c1ccccc1 +518276,CC(NC(=O)CCn1cnc2c(N)ncnc21)c1ccccc1,311.16148,[M+H]+,60.0,test,CC(NC(=O)CCn1cnc2c(N)ncnc21)c1ccccc1 +518277,CC(NC(=O)CCn1cnc2c(N)ncnc21)c1ccccc1,311.16148,[M+H]+,20.0,test,CC(NC(=O)CCn1cnc2c(N)ncnc21)c1ccccc1 +518278,CC(NC(=O)CCn1cnc2c(N)ncnc21)c1ccccc1,311.16148,[M+H]+,45.0,test,CC(NC(=O)CCn1cnc2c(N)ncnc21)c1ccccc1 +518279,Cc1cncnc1N1CCN(c2c3[nH]c(=O)[nH]c3ccc2)CC1,311.16148,[M+H]+,20.0,test,Cc1cncnc1N1CCN(c2cccc3[nH]c(=O)[nH]c23)CC1 +518280,Cc1cncnc1N1CCN(c2c3[nH]c(=O)[nH]c3ccc2)CC1,311.16148,[M+H]+,20.0,test,Cc1cncnc1N1CCN(c2cccc3[nH]c(=O)[nH]c23)CC1 +518281,Cc1cncnc1N1CCN(c2c3[nH]c(=O)[nH]c3ccc2)CC1,311.16148,[M+H]+,60.0,test,Cc1cncnc1N1CCN(c2cccc3[nH]c(=O)[nH]c23)CC1 +518282,Cc1cncnc1N1CCN(c2c3[nH]c(=O)[nH]c3ccc2)CC1,311.16148,[M+H]+,20.0,test,Cc1cncnc1N1CCN(c2cccc3[nH]c(=O)[nH]c23)CC1 +518283,Cc1cncnc1N1CCN(c2c3[nH]c(=O)[nH]c3ccc2)CC1,311.16148,[M+H]+,45.0,test,Cc1cncnc1N1CCN(c2cccc3[nH]c(=O)[nH]c23)CC1 +518284,Cc1cncnc1N1CCN(c2c3[nH]c(=O)[nH]c3ccc2)CC1,311.16148,[M+H]+,60.0,test,Cc1cncnc1N1CCN(c2cccc3[nH]c(=O)[nH]c23)CC1 +518285,Cc1cncnc1N1CCN(c2c3[nH]c(=O)[nH]c3ccc2)CC1,311.16148,[M+H]+,20.0,test,Cc1cncnc1N1CCN(c2cccc3[nH]c(=O)[nH]c23)CC1 +518286,Cc1cncnc1N1CCN(c2c3[nH]c(=O)[nH]c3ccc2)CC1,311.16148,[M+H]+,45.0,test,Cc1cncnc1N1CCN(c2cccc3[nH]c(=O)[nH]c23)CC1 +518287,Cc1cc(NC(=O)Nc2ccc(Cn3ccnc3)cc2)nn1C,311.16148,[M+H]+,20.0,test,Cc1cc(NC(=O)Nc2ccc(Cn3ccnc3)cc2)nn1C +518288,Cc1cc(NC(=O)Nc2ccc(Cn3ccnc3)cc2)nn1C,311.16148,[M+H]+,20.0,test,Cc1cc(NC(=O)Nc2ccc(Cn3ccnc3)cc2)nn1C +518289,Cc1cc(NC(=O)Nc2ccc(Cn3ccnc3)cc2)nn1C,311.16148,[M+H]+,60.0,test,Cc1cc(NC(=O)Nc2ccc(Cn3ccnc3)cc2)nn1C +518290,Cc1cc(NC(=O)Nc2ccc(Cn3ccnc3)cc2)nn1C,311.16148,[M+H]+,15.0,test,Cc1cc(NC(=O)Nc2ccc(Cn3ccnc3)cc2)nn1C +518291,Cc1cc(NC(=O)Nc2ccc(Cn3ccnc3)cc2)nn1C,311.16148,[M+H]+,20.0,test,Cc1cc(NC(=O)Nc2ccc(Cn3ccnc3)cc2)nn1C +518292,CCOc1ccc(CNc2cc(-n3ccnc3C)ncn2)cn1,309.14693,[M-H]-,20.0,test,CCOc1ccc(CNc2cc(-n3ccnc3C)ncn2)cn1 +518293,CCOc1ccc(CNc2cc(-n3ccnc3C)ncn2)cn1,309.14693,[M-H]-,20.0,test,CCOc1ccc(CNc2cc(-n3ccnc3C)ncn2)cn1 +518294,CCOc1ccc(CNc2cc(-n3ccnc3C)ncn2)cn1,309.14693,[M-H]-,45.0,test,CCOc1ccc(CNc2cc(-n3ccnc3C)ncn2)cn1 +518295,CCOc1ccc(CNc2cc(-n3ccnc3C)ncn2)cn1,309.14693,[M-H]-,60.0,test,CCOc1ccc(CNc2cc(-n3ccnc3C)ncn2)cn1 +518296,CCOc1ccc(CNc2cc(-n3ccnc3C)ncn2)cn1,309.14693,[M-H]-,20.0,test,CCOc1ccc(CNc2cc(-n3ccnc3C)ncn2)cn1 +518297,CCOc1ccc(CNc2cc(-n3ccnc3C)ncn2)cn1,309.14693,[M-H]-,45.0,test,CCOc1ccc(CNc2cc(-n3ccnc3C)ncn2)cn1 +518298,CCOc1ccc(CNc2cc(-n3ccnc3C)ncn2)cn1,309.14693,[M-H]-,20.0,test,CCOc1ccc(CNc2cc(-n3ccnc3C)ncn2)cn1 +518299,CCOc1ccc(CNc2cc(-n3ccnc3C)ncn2)cn1,309.14693,[M-H]-,60.0,test,CCOc1ccc(CNc2cc(-n3ccnc3C)ncn2)cn1 +518300,CCOc1ccc(CNc2cc(-n3ccnc3C)ncn2)cn1,355.15241,[M+FA]-,20.0,test,CCOc1ccc(CNc2cc(-n3ccnc3C)ncn2)cn1 +518301,CCOc1ccc(CNc2cc(-n3ccnc3C)ncn2)cn1,355.15241,[M+FA]-,20.0,test,CCOc1ccc(CNc2cc(-n3ccnc3C)ncn2)cn1 +518302,CCOc1ccc(CNc2cc(-n3ccnc3C)ncn2)cn1,355.15241,[M+FA]-,60.0,test,CCOc1ccc(CNc2cc(-n3ccnc3C)ncn2)cn1 +518303,Cc1ccc(=O)n(CC2CN(c3ncnc4cc(C)[nH]c34)C2)n1,309.14693,[M-H]-,20.0,test,Cc1ccc(=O)n(CC2CN(c3ncnc4cc(C)[nH]c34)C2)n1 +518304,Cc1ccc(=O)n(CC2CN(c3ncnc4cc(C)[nH]c34)C2)n1,309.14693,[M-H]-,20.0,test,Cc1ccc(=O)n(CC2CN(c3ncnc4cc(C)[nH]c34)C2)n1 +518305,Cc1ccc(=O)n(CC2CN(c3ncnc4cc(C)[nH]c34)C2)n1,309.14693,[M-H]-,45.0,test,Cc1ccc(=O)n(CC2CN(c3ncnc4cc(C)[nH]c34)C2)n1 +518306,Cc1ccc(=O)n(CC2CN(c3ncnc4cc(C)[nH]c34)C2)n1,309.14693,[M-H]-,60.0,test,Cc1ccc(=O)n(CC2CN(c3ncnc4cc(C)[nH]c34)C2)n1 +518307,Cc1ccc(=O)n(CC2CN(c3ncnc4cc(C)[nH]c34)C2)n1,309.14693,[M-H]-,20.0,test,Cc1ccc(=O)n(CC2CN(c3ncnc4cc(C)[nH]c34)C2)n1 +518308,Cc1ccc(=O)n(CC2CN(c3ncnc4cc(C)[nH]c34)C2)n1,309.14693,[M-H]-,45.0,test,Cc1ccc(=O)n(CC2CN(c3ncnc4cc(C)[nH]c34)C2)n1 +518309,Cc1ccc(=O)n(CC2CN(c3ncnc4cc(C)[nH]c34)C2)n1,309.14693,[M-H]-,60.0,test,Cc1ccc(=O)n(CC2CN(c3ncnc4cc(C)[nH]c34)C2)n1 +518310,Cc1ccc(=O)n(CC2CN(c3ncnc4cc(C)[nH]c34)C2)n1,309.14693,[M-H]-,20.0,test,Cc1ccc(=O)n(CC2CN(c3ncnc4cc(C)[nH]c34)C2)n1 +518311,Cc1ccc(=O)n(CC2CN(c3ncnc4cc(C)[nH]c34)C2)n1,345.12361,[M+Cl]-,20.0,test,Cc1ccc(=O)n(CC2CN(c3ncnc4cc(C)[nH]c34)C2)n1 +518312,Cc1ccc(=O)n(CC2CN(c3ncnc4cc(C)[nH]c34)C2)n1,345.12361,[M+Cl]-,20.0,test,Cc1ccc(=O)n(CC2CN(c3ncnc4cc(C)[nH]c34)C2)n1 +518313,Cc1ccc(=O)n(CC2CN(c3ncnc4cc(C)[nH]c34)C2)n1,345.12361,[M+Cl]-,60.0,test,Cc1ccc(=O)n(CC2CN(c3ncnc4cc(C)[nH]c34)C2)n1 +518314,Cc1ccc(=O)n(CC2CN(c3ncnc4cc(C)[nH]c34)C2)n1,345.12361,[M+Cl]-,15.0,test,Cc1ccc(=O)n(CC2CN(c3ncnc4cc(C)[nH]c34)C2)n1 +518315,Cc1ccc(=O)n(CC2CN(c3ncnc4cc(C)[nH]c34)C2)n1,345.12361,[M+Cl]-,20.0,test,Cc1ccc(=O)n(CC2CN(c3ncnc4cc(C)[nH]c34)C2)n1 +518316,Cc1ccc(=O)n(CC2CN(c3ncnc4cc(C)[nH]c34)C2)n1,355.15241,[M+FA]-,20.0,test,Cc1ccc(=O)n(CC2CN(c3ncnc4cc(C)[nH]c34)C2)n1 +518317,Cc1ccc(=O)n(CC2CN(c3ncnc4cc(C)[nH]c34)C2)n1,355.15241,[M+FA]-,20.0,test,Cc1ccc(=O)n(CC2CN(c3ncnc4cc(C)[nH]c34)C2)n1 +518318,Cc1ccc(=O)n(CC2CN(c3ncnc4cc(C)[nH]c34)C2)n1,355.15241,[M+FA]-,60.0,test,Cc1ccc(=O)n(CC2CN(c3ncnc4cc(C)[nH]c34)C2)n1 +518319,Cc1ccc(=O)n(CC2CN(c3ncnc4cc(C)[nH]c34)C2)n1,355.15241,[M+FA]-,15.0,test,Cc1ccc(=O)n(CC2CN(c3ncnc4cc(C)[nH]c34)C2)n1 +518320,Cc1ccc(=O)n(CC2CN(c3ncnc4cc(C)[nH]c34)C2)n1,355.15241,[M+FA]-,20.0,test,Cc1ccc(=O)n(CC2CN(c3ncnc4cc(C)[nH]c34)C2)n1 +518321,COc1ccc(Nc2nc(N3CCCC3)nc3[nH]ncc23)cc1,309.14693,[M-H]-,20.0,test,COc1ccc(Nc2nc(N3CCCC3)nc3[nH]ncc23)cc1 +518322,COc1ccc(Nc2nc(N3CCCC3)nc3[nH]ncc23)cc1,309.14693,[M-H]-,20.0,test,COc1ccc(Nc2nc(N3CCCC3)nc3[nH]ncc23)cc1 +518323,COc1ccc(Nc2nc(N3CCCC3)nc3[nH]ncc23)cc1,309.14693,[M-H]-,20.0,test,COc1ccc(Nc2nc(N3CCCC3)nc3[nH]ncc23)cc1 +518324,Cc1cc(C)n(CCNC(=O)c2cc(-c3ccccn3)n[nH]2)n1,309.14693,[M-H]-,20.0,test,Cc1cc(C)n(CCNC(=O)c2cc(-c3ccccn3)n[nH]2)n1 +518325,Cc1cc(C)n(CCNC(=O)c2cc(-c3ccccn3)n[nH]2)n1,309.14693,[M-H]-,20.0,test,Cc1cc(C)n(CCNC(=O)c2cc(-c3ccccn3)n[nH]2)n1 +518326,Cc1cc(C)n(CCNC(=O)c2cc(-c3ccccn3)n[nH]2)n1,309.14693,[M-H]-,45.0,test,Cc1cc(C)n(CCNC(=O)c2cc(-c3ccccn3)n[nH]2)n1 +518327,Cc1cc(C)n(CCNC(=O)c2cc(-c3ccccn3)n[nH]2)n1,309.14693,[M-H]-,60.0,test,Cc1cc(C)n(CCNC(=O)c2cc(-c3ccccn3)n[nH]2)n1 +518328,Cc1cc(C)n(CCNC(=O)c2cc(-c3ccccn3)n[nH]2)n1,309.14693,[M-H]-,20.0,test,Cc1cc(C)n(CCNC(=O)c2cc(-c3ccccn3)n[nH]2)n1 +518329,Cc1cccc(COc2ccc(CNn3nnnc3N)cc2)c1,355.15241,[M+FA]-,15.0,test,Cc1cccc(COc2ccc(CNn3nnnc3N)cc2)c1 +518330,Cc1cccc(COc2ccc(CNn3nnnc3N)cc2)c1,355.15241,[M+FA]-,20.0,test,Cc1cccc(COc2ccc(CNn3nnnc3N)cc2)c1 +518331,Cc1cccc(COc2ccc(CNn3nnnc3N)cc2)c1,355.15241,[M+FA]-,60.0,test,Cc1cccc(COc2ccc(CNn3nnnc3N)cc2)c1 +518332,Cc1cccc(COc2ccc(CNn3nnnc3N)cc2)c1,355.15241,[M+FA]-,15.0,test,Cc1cccc(COc2ccc(CNn3nnnc3N)cc2)c1 +518333,c1cc(OCC2CCCN(c3ccc4nncn4n3)C2)ccn1,311.16148,[M+H]+,20.0,test,c1cc(OCC2CCCN(c3ccc4nncn4n3)C2)ccn1 +518334,c1cc(OCC2CCCN(c3ccc4nncn4n3)C2)ccn1,311.16148,[M+H]+,20.0,test,c1cc(OCC2CCCN(c3ccc4nncn4n3)C2)ccn1 +518335,c1cc(OCC2CCCN(c3ccc4nncn4n3)C2)ccn1,311.16148,[M+H]+,60.0,test,c1cc(OCC2CCCN(c3ccc4nncn4n3)C2)ccn1 +518336,c1cc(OCC2CCCN(c3ccc4nncn4n3)C2)ccn1,311.16148,[M+H]+,30.0,test,c1cc(OCC2CCCN(c3ccc4nncn4n3)C2)ccn1 +518337,c1cc(OCC2CCCN(c3ccc4nncn4n3)C2)ccn1,311.16148,[M+H]+,20.0,test,c1cc(OCC2CCCN(c3ccc4nncn4n3)C2)ccn1 +518338,c1cc(OCC2CCCN(c3ccc4nncn4n3)C2)ccn1,311.16148,[M+H]+,30.0,test,c1cc(OCC2CCCN(c3ccc4nncn4n3)C2)ccn1 +518339,c1cc(OCC2CCCN(c3ccc4nncn4n3)C2)ccn1,311.16148,[M+H]+,20.0,test,c1cc(OCC2CCCN(c3ccc4nncn4n3)C2)ccn1 +518340,c1cc(OCC2CCCN(c3ccc4nncn4n3)C2)ccn1,311.16148,[M+H]+,60.0,test,c1cc(OCC2CCCN(c3ccc4nncn4n3)C2)ccn1 +518341,CCOc1ccc(CNc2cc(-n3ccnc3C)ncn2)cn1,311.16148,[M+H]+,20.0,test,CCOc1ccc(CNc2cc(-n3ccnc3C)ncn2)cn1 +518342,CCOc1ccc(CNc2cc(-n3ccnc3C)ncn2)cn1,311.16148,[M+H]+,20.0,test,CCOc1ccc(CNc2cc(-n3ccnc3C)ncn2)cn1 +518343,CCOc1ccc(CNc2cc(-n3ccnc3C)ncn2)cn1,311.16148,[M+H]+,45.0,test,CCOc1ccc(CNc2cc(-n3ccnc3C)ncn2)cn1 +518344,CCOc1ccc(CNc2cc(-n3ccnc3C)ncn2)cn1,311.16148,[M+H]+,60.0,test,CCOc1ccc(CNc2cc(-n3ccnc3C)ncn2)cn1 +518345,CCOc1ccc(CNc2cc(-n3ccnc3C)ncn2)cn1,311.16148,[M+H]+,20.0,test,CCOc1ccc(CNc2cc(-n3ccnc3C)ncn2)cn1 +518346,CCOc1ccc(CNc2cc(-n3ccnc3C)ncn2)cn1,311.16148,[M+H]+,60.0,test,CCOc1ccc(CNc2cc(-n3ccnc3C)ncn2)cn1 +518347,CCOc1ccc(CNc2cc(-n3ccnc3C)ncn2)cn1,311.16148,[M+H]+,45.0,test,CCOc1ccc(CNc2cc(-n3ccnc3C)ncn2)cn1 +518348,CCOc1ccc(CNc2cc(-n3ccnc3C)ncn2)cn1,311.16148,[M+H]+,20.0,test,CCOc1ccc(CNc2cc(-n3ccnc3C)ncn2)cn1 +518349,COc1ccc(Nc2nc(N3CCCC3)nc3[nH]ncc23)cc1,311.16148,[M+H]+,20.0,test,COc1ccc(Nc2nc(N3CCCC3)nc3[nH]ncc23)cc1 +518350,COc1ccc(Nc2nc(N3CCCC3)nc3[nH]ncc23)cc1,311.16148,[M+H]+,20.0,test,COc1ccc(Nc2nc(N3CCCC3)nc3[nH]ncc23)cc1 +518351,COc1ccc(Nc2nc(N3CCCC3)nc3[nH]ncc23)cc1,311.16148,[M+H]+,60.0,test,COc1ccc(Nc2nc(N3CCCC3)nc3[nH]ncc23)cc1 +518352,COc1ccc(Nc2nc(N3CCCC3)nc3[nH]ncc23)cc1,311.16148,[M+H]+,20.0,test,COc1ccc(Nc2nc(N3CCCC3)nc3[nH]ncc23)cc1 +518353,COc1ccc(Nc2nc(N3CCCC3)nc3[nH]ncc23)cc1,311.16148,[M+H]+,60.0,test,COc1ccc(Nc2nc(N3CCCC3)nc3[nH]ncc23)cc1 +518354,COc1ccccc1N1CCN(c2ncc(C#N)c(N)n2)CC1,311.16148,[M+H]+,30.0,test,COc1ccccc1N1CCN(c2ncc(C#N)c(N)n2)CC1 +518355,COc1ccccc1N1CCN(c2ncc(C#N)c(N)n2)CC1,311.16148,[M+H]+,30.0,test,COc1ccccc1N1CCN(c2ncc(C#N)c(N)n2)CC1 +518356,COc1ccccc1N1CCN(c2ncc(C#N)c(N)n2)CC1,311.16148,[M+H]+,20.0,test,COc1ccccc1N1CCN(c2ncc(C#N)c(N)n2)CC1 +518357,COc1ccccc1N1CCN(c2ncc(C#N)c(N)n2)CC1,311.16148,[M+H]+,60.0,test,COc1ccccc1N1CCN(c2ncc(C#N)c(N)n2)CC1 +518358,COc1ccccc1N1CCN(c2ncc(C#N)c(N)n2)CC1,311.16148,[M+H]+,30.0,test,COc1ccccc1N1CCN(c2ncc(C#N)c(N)n2)CC1 +518359,Cn1cc(-c2ccc(CCNC(=O)c3cn(C)nn3)cc2)cn1,311.16148,[M+H]+,20.0,test,Cn1cc(-c2ccc(CCNC(=O)c3cn(C)nn3)cc2)cn1 +518360,Cn1cc(-c2ccc(CCNC(=O)c3cn(C)nn3)cc2)cn1,311.16148,[M+H]+,20.0,test,Cn1cc(-c2ccc(CCNC(=O)c3cn(C)nn3)cc2)cn1 +518361,Cn1cc(-c2ccc(CCNC(=O)c3cn(C)nn3)cc2)cn1,311.16148,[M+H]+,60.0,test,Cn1cc(-c2ccc(CCNC(=O)c3cn(C)nn3)cc2)cn1 +518362,Cn1cc(-c2ccc(CCNC(=O)c3cn(C)nn3)cc2)cn1,311.16148,[M+H]+,15.0,test,Cn1cc(-c2ccc(CCNC(=O)c3cn(C)nn3)cc2)cn1 +518363,Cn1cc(-c2ccc(CCNC(=O)c3cn(C)nn3)cc2)cn1,311.16148,[M+H]+,20.0,test,Cn1cc(-c2ccc(CCNC(=O)c3cn(C)nn3)cc2)cn1 +518364,Cn1cc(-c2ccc(CCNC(=O)c3cn(C)nn3)cc2)cn1,311.16148,[M+H]+,20.0,test,Cn1cc(-c2ccc(CCNC(=O)c3cn(C)nn3)cc2)cn1 +518365,Cn1cc(-c2ccc(CCNC(=O)c3cn(C)nn3)cc2)cn1,311.16148,[M+H]+,15.0,test,Cn1cc(-c2ccc(CCNC(=O)c3cn(C)nn3)cc2)cn1 +518366,Cn1cc(-c2ccc(CCNC(=O)c3cn(C)nn3)cc2)cn1,311.16148,[M+H]+,60.0,test,Cn1cc(-c2ccc(CCNC(=O)c3cn(C)nn3)cc2)cn1 +518367,Cc1cccc(COc2ccc(CNn3nnnc3N)cc2)c1,311.16148,[M+H]+,20.0,test,Cc1cccc(COc2ccc(CNn3nnnc3N)cc2)c1 +518368,Cc1cccc(COc2ccc(CNn3nnnc3N)cc2)c1,311.16148,[M+H]+,20.0,test,Cc1cccc(COc2ccc(CNn3nnnc3N)cc2)c1 +518369,Cc1cccc(COc2ccc(CNn3nnnc3N)cc2)c1,311.16148,[M+H]+,60.0,test,Cc1cccc(COc2ccc(CNn3nnnc3N)cc2)c1 +518370,Cc1cccc(COc2ccc(CNn3nnnc3N)cc2)c1,311.16148,[M+H]+,15.0,test,Cc1cccc(COc2ccc(CNn3nnnc3N)cc2)c1 +518371,Cc1cccc(COc2ccc(CNn3nnnc3N)cc2)c1,311.16148,[M+H]+,20.0,test,Cc1cccc(COc2ccc(CNn3nnnc3N)cc2)c1 +518372,Cc1nnc(CN2CC3CN(c4ccc(C#N)cn4)CC3C2)o1,311.16148,[M+H]+,20.0,test,Cc1nnc(CN2CC3CN(c4ccc(C#N)cn4)CC3C2)o1 +518373,Cc1nnc(CN2CC3CN(c4ccc(C#N)cn4)CC3C2)o1,311.16148,[M+H]+,20.0,test,Cc1nnc(CN2CC3CN(c4ccc(C#N)cn4)CC3C2)o1 +518374,Cc1nnc(CN2CC3CN(c4ccc(C#N)cn4)CC3C2)o1,311.16148,[M+H]+,60.0,test,Cc1nnc(CN2CC3CN(c4ccc(C#N)cn4)CC3C2)o1 +518375,Cc1nnc(CN2CC3CN(c4ccc(C#N)cn4)CC3C2)o1,311.16148,[M+H]+,30.0,test,Cc1nnc(CN2CC3CN(c4ccc(C#N)cn4)CC3C2)o1 +518376,Cc1nnc(CN2CC3CN(c4ccc(C#N)cn4)CC3C2)o1,311.16148,[M+H]+,20.0,test,Cc1nnc(CN2CC3CN(c4ccc(C#N)cn4)CC3C2)o1 +518377,Cc1nnc(CN2CC3CN(c4ccc(C#N)cn4)CC3C2)o1,311.16148,[M+H]+,20.0,test,Cc1nnc(CN2CC3CN(c4ccc(C#N)cn4)CC3C2)o1 +518378,Cc1nnc(CN2CC3CN(c4ccc(C#N)cn4)CC3C2)o1,311.16148,[M+H]+,30.0,test,Cc1nnc(CN2CC3CN(c4ccc(C#N)cn4)CC3C2)o1 +518379,Cc1nnc(CN2CC3CN(c4ccc(C#N)cn4)CC3C2)o1,311.16148,[M+H]+,60.0,test,Cc1nnc(CN2CC3CN(c4ccc(C#N)cn4)CC3C2)o1 +518380,O=C(c1cc(C2CC2)ncn1)N1CCN(c2ncccn2)CC1,311.16148,[M+H]+,20.0,test,O=C(c1cc(C2CC2)ncn1)N1CCN(c2ncccn2)CC1 +518381,O=C(c1cc(C2CC2)ncn1)N1CCN(c2ncccn2)CC1,311.16148,[M+H]+,20.0,test,O=C(c1cc(C2CC2)ncn1)N1CCN(c2ncccn2)CC1 +518382,O=C(c1cc(C2CC2)ncn1)N1CCN(c2ncccn2)CC1,311.16148,[M+H]+,60.0,test,O=C(c1cc(C2CC2)ncn1)N1CCN(c2ncccn2)CC1 +518383,O=C(c1cc(C2CC2)ncn1)N1CCN(c2ncccn2)CC1,311.16148,[M+H]+,15.0,test,O=C(c1cc(C2CC2)ncn1)N1CCN(c2ncccn2)CC1 +518384,O=C(c1cc(C2CC2)ncn1)N1CCN(c2ncccn2)CC1,311.16148,[M+H]+,20.0,test,O=C(c1cc(C2CC2)ncn1)N1CCN(c2ncccn2)CC1 +518385,O=C(c1cc(C2CC2)ncn1)N1CCN(c2ncccn2)CC1,311.16148,[M+H]+,45.0,test,O=C(c1cc(C2CC2)ncn1)N1CCN(c2ncccn2)CC1 +518386,O=C(c1cc(C2CC2)ncn1)N1CCN(c2ncccn2)CC1,311.16148,[M+H]+,60.0,test,O=C(c1cc(C2CC2)ncn1)N1CCN(c2ncccn2)CC1 +518387,O=C(c1cc(C2CC2)ncn1)N1CCN(c2ncccn2)CC1,311.16148,[M+H]+,20.0,test,O=C(c1cc(C2CC2)ncn1)N1CCN(c2ncccn2)CC1 +518388,Cc1ccc(=O)n(CC2CN(c3ncnc4cc(C)[nH]c34)C2)n1,311.16148,[M+H]+,20.0,test,Cc1ccc(=O)n(CC2CN(c3ncnc4cc(C)[nH]c34)C2)n1 +518389,Cc1ccc(=O)n(CC2CN(c3ncnc4cc(C)[nH]c34)C2)n1,311.16148,[M+H]+,20.0,test,Cc1ccc(=O)n(CC2CN(c3ncnc4cc(C)[nH]c34)C2)n1 +518390,Cc1ccc(=O)n(CC2CN(c3ncnc4cc(C)[nH]c34)C2)n1,311.16148,[M+H]+,45.0,test,Cc1ccc(=O)n(CC2CN(c3ncnc4cc(C)[nH]c34)C2)n1 +518391,Cc1ccc(=O)n(CC2CN(c3ncnc4cc(C)[nH]c34)C2)n1,311.16148,[M+H]+,60.0,test,Cc1ccc(=O)n(CC2CN(c3ncnc4cc(C)[nH]c34)C2)n1 +518392,Cc1ccc(=O)n(CC2CN(c3ncnc4cc(C)[nH]c34)C2)n1,311.16148,[M+H]+,20.0,test,Cc1ccc(=O)n(CC2CN(c3ncnc4cc(C)[nH]c34)C2)n1 +518393,Cc1cc(C)n(CCNC(=O)c2cc(-c3ccccn3)n[nH]2)n1,311.16148,[M+H]+,20.0,test,Cc1cc(C)n(CCNC(=O)c2cc(-c3ccccn3)n[nH]2)n1 +518394,Cc1cc(C)n(CCNC(=O)c2cc(-c3ccccn3)n[nH]2)n1,311.16148,[M+H]+,20.0,test,Cc1cc(C)n(CCNC(=O)c2cc(-c3ccccn3)n[nH]2)n1 +518395,Cc1cc(C)n(CCNC(=O)c2cc(-c3ccccn3)n[nH]2)n1,311.16148,[M+H]+,60.0,test,Cc1cc(C)n(CCNC(=O)c2cc(-c3ccccn3)n[nH]2)n1 +518396,Cc1cc(C)n(CCNC(=O)c2cc(-c3ccccn3)n[nH]2)n1,311.16148,[M+H]+,30.0,test,Cc1cc(C)n(CCNC(=O)c2cc(-c3ccccn3)n[nH]2)n1 +518397,Cc1cc(C)n(CCNC(=O)c2cc(-c3ccccn3)n[nH]2)n1,311.16148,[M+H]+,20.0,test,Cc1cc(C)n(CCNC(=O)c2cc(-c3ccccn3)n[nH]2)n1 +518398,O=C(c1cc2c(nn1)CCC2)N1CCN(c2ncccn2)CC1,311.16148,[M+H]+,20.0,test,O=C(c1cc2c(nn1)CCC2)N1CCN(c2ncccn2)CC1 +518399,O=C(c1cc2c(nn1)CCC2)N1CCN(c2ncccn2)CC1,311.16148,[M+H]+,20.0,test,O=C(c1cc2c(nn1)CCC2)N1CCN(c2ncccn2)CC1 +518400,O=C(c1cc2c(nn1)CCC2)N1CCN(c2ncccn2)CC1,311.16148,[M+H]+,45.0,test,O=C(c1cc2c(nn1)CCC2)N1CCN(c2ncccn2)CC1 +518401,O=C(c1cc2c(nn1)CCC2)N1CCN(c2ncccn2)CC1,311.16148,[M+H]+,60.0,test,O=C(c1cc2c(nn1)CCC2)N1CCN(c2ncccn2)CC1 +518402,O=C(c1cc2c(nn1)CCC2)N1CCN(c2ncccn2)CC1,311.16148,[M+H]+,20.0,test,O=C(c1cc2c(nn1)CCC2)N1CCN(c2ncccn2)CC1 +518403,O=C(c1cc2c(nn1)CCC2)N1CCN(c2ncccn2)CC1,311.16148,[M+H]+,60.0,test,O=C(c1cc2c(nn1)CCC2)N1CCN(c2ncccn2)CC1 +518404,O=C(c1cc2c(nn1)CCC2)N1CCN(c2ncccn2)CC1,311.16148,[M+H]+,45.0,test,O=C(c1cc2c(nn1)CCC2)N1CCN(c2ncccn2)CC1 +518405,O=C(c1cc2c(nn1)CCC2)N1CCN(c2ncccn2)CC1,311.16148,[M+H]+,20.0,test,O=C(c1cc2c(nn1)CCC2)N1CCN(c2ncccn2)CC1 +518406,CCCc1c(SCC(=O)Nc2ccccn2)n2ncnc2nc1C,343.13356,[M+H]+,20.0,test,CCCc1c(C)nc2ncnn2c1SCC(=O)Nc1ccccn1 +518407,CCCc1c(SCC(=O)Nc2ccccn2)n2ncnc2nc1C,343.13356,[M+H]+,20.0,test,CCCc1c(C)nc2ncnn2c1SCC(=O)Nc1ccccn1 +518408,CCCc1c(SCC(=O)Nc2ccccn2)n2ncnc2nc1C,343.13356,[M+H]+,60.0,test,CCCc1c(C)nc2ncnn2c1SCC(=O)Nc1ccccn1 +518409,CCCc1c(SCC(=O)Nc2ccccn2)n2ncnc2nc1C,343.13356,[M+H]+,30.0,test,CCCc1c(C)nc2ncnn2c1SCC(=O)Nc1ccccn1 +518410,CCCc1c(SCC(=O)Nc2ccccn2)n2ncnc2nc1C,343.13356,[M+H]+,20.0,test,CCCc1c(C)nc2ncnn2c1SCC(=O)Nc1ccccn1 +518411,Cc1nc(C)c(C(=O)NCCNc2cc(-n3cccc3)ncn2)s1,341.119,[M-H]-,20.0,test,Cc1nc(C)c(C(=O)NCCNc2cc(-n3cccc3)ncn2)s1 +518412,Cc1nc(C)c(C(=O)NCCNc2cc(-n3cccc3)ncn2)s1,341.119,[M-H]-,20.0,test,Cc1nc(C)c(C(=O)NCCNc2cc(-n3cccc3)ncn2)s1 +518413,Cc1nc(C)c(C(=O)NCCNc2cc(-n3cccc3)ncn2)s1,341.119,[M-H]-,60.0,test,Cc1nc(C)c(C(=O)NCCNc2cc(-n3cccc3)ncn2)s1 +518414,Cc1nc(C)c(C(=O)NCCNc2cc(-n3cccc3)ncn2)s1,341.119,[M-H]-,30.0,test,Cc1nc(C)c(C(=O)NCCNc2cc(-n3cccc3)ncn2)s1 +518415,Cc1nc(C)c(C(=O)NCCNc2cc(-n3cccc3)ncn2)s1,341.119,[M-H]-,20.0,test,Cc1nc(C)c(C(=O)NCCNc2cc(-n3cccc3)ncn2)s1 +518416,Cc1nc(C)c(C(=O)NCCNc2cc(-n3cccc3)ncn2)s1,341.119,[M-H]-,20.0,test,Cc1nc(C)c(C(=O)NCCNc2cc(-n3cccc3)ncn2)s1 +518417,Cc1nc(C)c(C(=O)NCCNc2cc(-n3cccc3)ncn2)s1,341.119,[M-H]-,60.0,test,Cc1nc(C)c(C(=O)NCCNc2cc(-n3cccc3)ncn2)s1 +518418,Cc1nc(C)c(C(=O)NCCNc2cc(-n3cccc3)ncn2)s1,341.119,[M-H]-,30.0,test,Cc1nc(C)c(C(=O)NCCNc2cc(-n3cccc3)ncn2)s1 +518419,Cc1nc(C)c(C(=O)NCCNc2cc(-n3cccc3)ncn2)s1,377.09568,[M+Cl]-,20.0,test,Cc1nc(C)c(C(=O)NCCNc2cc(-n3cccc3)ncn2)s1 +518420,Cc1nc(C)c(C(=O)NCCNc2cc(-n3cccc3)ncn2)s1,377.09568,[M+Cl]-,20.0,test,Cc1nc(C)c(C(=O)NCCNc2cc(-n3cccc3)ncn2)s1 +518421,Cc1nc(C)c(C(=O)NCCNc2cc(-n3cccc3)ncn2)s1,377.09568,[M+Cl]-,60.0,test,Cc1nc(C)c(C(=O)NCCNc2cc(-n3cccc3)ncn2)s1 +518422,Cc1nc(C)c(C(=O)NCCNc2cc(-n3cccc3)ncn2)s1,377.09568,[M+Cl]-,15.0,test,Cc1nc(C)c(C(=O)NCCNc2cc(-n3cccc3)ncn2)s1 +518423,Cc1nc(C)c(C(=O)NCCNc2cc(-n3cccc3)ncn2)s1,377.09568,[M+Cl]-,20.0,test,Cc1nc(C)c(C(=O)NCCNc2cc(-n3cccc3)ncn2)s1 +518424,Cc1nc(C)c(C(=O)NCCNc2cc(-n3cccc3)ncn2)s1,377.09568,[M+Cl]-,15.0,test,Cc1nc(C)c(C(=O)NCCNc2cc(-n3cccc3)ncn2)s1 +518425,Cc1nc(C)c(C(=O)NCCNc2cc(-n3cccc3)ncn2)s1,377.09568,[M+Cl]-,20.0,test,Cc1nc(C)c(C(=O)NCCNc2cc(-n3cccc3)ncn2)s1 +518426,Cc1nc(C)c(C(=O)NCCNc2cc(-n3cccc3)ncn2)s1,377.09568,[M+Cl]-,60.0,test,Cc1nc(C)c(C(=O)NCCNc2cc(-n3cccc3)ncn2)s1 +518427,Cc1nc(C)c(C(=O)NCCNc2cc(-n3cccc3)ncn2)s1,387.12448,[M+FA]-,20.0,test,Cc1nc(C)c(C(=O)NCCNc2cc(-n3cccc3)ncn2)s1 +518428,Cc1nc(C)c(C(=O)NCCNc2cc(-n3cccc3)ncn2)s1,387.12448,[M+FA]-,20.0,test,Cc1nc(C)c(C(=O)NCCNc2cc(-n3cccc3)ncn2)s1 +518429,Cc1nc(C)c(C(=O)NCCNc2cc(-n3cccc3)ncn2)s1,387.12448,[M+FA]-,60.0,test,Cc1nc(C)c(C(=O)NCCNc2cc(-n3cccc3)ncn2)s1 +518430,Cc1nc(C)c(C(=O)NCCNc2cc(-n3cccc3)ncn2)s1,387.12448,[M+FA]-,15.0,test,Cc1nc(C)c(C(=O)NCCNc2cc(-n3cccc3)ncn2)s1 +518431,Cc1nc(C)c(C(=O)NCCNc2cc(-n3cccc3)ncn2)s1,387.12448,[M+FA]-,20.0,test,Cc1nc(C)c(C(=O)NCCNc2cc(-n3cccc3)ncn2)s1 +518432,CC(C)c1nnc2n1CCN(C(=O)c1cc(-c3cccs3)[nH]n1)C2,341.119,[M-H]-,20.0,test,CC(C)c1nnc2n1CCN(C(=O)c1cc(-c3cccs3)[nH]n1)C2 +518433,CC(C)c1nnc2n1CCN(C(=O)c1cc(-c3cccs3)[nH]n1)C2,341.119,[M-H]-,20.0,test,CC(C)c1nnc2n1CCN(C(=O)c1cc(-c3cccs3)[nH]n1)C2 +518434,CC(C)c1nnc2n1CCN(C(=O)c1cc(-c3cccs3)[nH]n1)C2,341.119,[M-H]-,60.0,test,CC(C)c1nnc2n1CCN(C(=O)c1cc(-c3cccs3)[nH]n1)C2 +518435,CC(C)c1nnc2n1CCN(C(=O)c1cc(-c3cccs3)[nH]n1)C2,341.119,[M-H]-,30.0,test,CC(C)c1nnc2n1CCN(C(=O)c1cc(-c3cccs3)[nH]n1)C2 +518436,CC(C)c1nnc2n1CCN(C(=O)c1cc(-c3cccs3)[nH]n1)C2,341.119,[M-H]-,20.0,test,CC(C)c1nnc2n1CCN(C(=O)c1cc(-c3cccs3)[nH]n1)C2 +518437,CC(C)c1nnc2n1CCN(C(=O)c1cc(-c3cccs3)[nH]n1)C2,341.119,[M-H]-,30.0,test,CC(C)c1nnc2n1CCN(C(=O)c1cc(-c3cccs3)[nH]n1)C2 +518438,CC(C)c1nnc2n1CCN(C(=O)c1cc(-c3cccs3)[nH]n1)C2,341.119,[M-H]-,20.0,test,CC(C)c1nnc2n1CCN(C(=O)c1cc(-c3cccs3)[nH]n1)C2 +518439,CC(C)c1nnc2n1CCN(C(=O)c1cc(-c3cccs3)[nH]n1)C2,341.119,[M-H]-,60.0,test,CC(C)c1nnc2n1CCN(C(=O)c1cc(-c3cccs3)[nH]n1)C2 +518440,Cc1cc(C)n(-c2ccc(NCCNC(=O)c3cccs3)nn2)n1,341.119,[M-H]-,20.0,test,Cc1cc(C)n(-c2ccc(NCCNC(=O)c3cccs3)nn2)n1 +518441,Cc1cc(C)n(-c2ccc(NCCNC(=O)c3cccs3)nn2)n1,341.119,[M-H]-,20.0,test,Cc1cc(C)n(-c2ccc(NCCNC(=O)c3cccs3)nn2)n1 +518442,Cc1cc(C)n(-c2ccc(NCCNC(=O)c3cccs3)nn2)n1,341.119,[M-H]-,60.0,test,Cc1cc(C)n(-c2ccc(NCCNC(=O)c3cccs3)nn2)n1 +518443,Cc1cc(C)n(-c2ccc(NCCNC(=O)c3cccs3)nn2)n1,341.119,[M-H]-,30.0,test,Cc1cc(C)n(-c2ccc(NCCNC(=O)c3cccs3)nn2)n1 +518444,Cc1cc(C)n(-c2ccc(NCCNC(=O)c3cccs3)nn2)n1,341.119,[M-H]-,20.0,test,Cc1cc(C)n(-c2ccc(NCCNC(=O)c3cccs3)nn2)n1 +518445,Cc1cc(C)n(-c2ccc(NCCNC(=O)c3cccs3)nn2)n1,341.119,[M-H]-,20.0,test,Cc1cc(C)n(-c2ccc(NCCNC(=O)c3cccs3)nn2)n1 +518446,Cc1cc(C)n(-c2ccc(NCCNC(=O)c3cccs3)nn2)n1,341.119,[M-H]-,30.0,test,Cc1cc(C)n(-c2ccc(NCCNC(=O)c3cccs3)nn2)n1 +518447,Cc1cc(C)n(-c2ccc(NCCNC(=O)c3cccs3)nn2)n1,341.119,[M-H]-,60.0,test,Cc1cc(C)n(-c2ccc(NCCNC(=O)c3cccs3)nn2)n1 +518448,Cc1cc(C)n(-c2ccc(NCCNC(=O)c3cccs3)nn2)n1,377.09568,[M+Cl]-,20.0,test,Cc1cc(C)n(-c2ccc(NCCNC(=O)c3cccs3)nn2)n1 +518449,Cc1cc(C)n(-c2ccc(NCCNC(=O)c3cccs3)nn2)n1,377.09568,[M+Cl]-,15.0,test,Cc1cc(C)n(-c2ccc(NCCNC(=O)c3cccs3)nn2)n1 +518450,Cc1cc(C)n(-c2ccc(NCCNC(=O)c3cccs3)nn2)n1,377.09568,[M+Cl]-,15.0,test,Cc1cc(C)n(-c2ccc(NCCNC(=O)c3cccs3)nn2)n1 +518451,Cc1cc(C)n(-c2ccc(NCCNC(=O)c3cccs3)nn2)n1,387.12448,[M+FA]-,20.0,test,Cc1cc(C)n(-c2ccc(NCCNC(=O)c3cccs3)nn2)n1 +518452,Cc1cc(C)n(-c2ccc(NCCNC(=O)c3cccs3)nn2)n1,387.12448,[M+FA]-,20.0,test,Cc1cc(C)n(-c2ccc(NCCNC(=O)c3cccs3)nn2)n1 +518453,Cc1cc(C)n(-c2ccc(NCCNC(=O)c3cccs3)nn2)n1,387.12448,[M+FA]-,60.0,test,Cc1cc(C)n(-c2ccc(NCCNC(=O)c3cccs3)nn2)n1 +518454,Cc1cc(C)n(-c2ccc(NCCNC(=O)c3cccs3)nn2)n1,387.12448,[M+FA]-,15.0,test,Cc1cc(C)n(-c2ccc(NCCNC(=O)c3cccs3)nn2)n1 +518455,Cc1cc(C)n(-c2ccc(NCCNC(=O)c3cccs3)nn2)n1,387.12448,[M+FA]-,20.0,test,Cc1cc(C)n(-c2ccc(NCCNC(=O)c3cccs3)nn2)n1 +518456,Cc1cc(C)n(-c2ccc(NCCNC(=O)c3cccs3)nn2)n1,387.12448,[M+FA]-,20.0,test,Cc1cc(C)n(-c2ccc(NCCNC(=O)c3cccs3)nn2)n1 +518457,Cc1cc(C)n(-c2ccc(NCCNC(=O)c3cccs3)nn2)n1,387.12448,[M+FA]-,15.0,test,Cc1cc(C)n(-c2ccc(NCCNC(=O)c3cccs3)nn2)n1 +518458,Cc1cc(C)n(-c2ccc(NCCNC(=O)c3cccs3)nn2)n1,387.12448,[M+FA]-,60.0,test,Cc1cc(C)n(-c2ccc(NCCNC(=O)c3cccs3)nn2)n1 +518459,Cc1nc(CN2CCN(c3ccc(-c4cccs4)nn3)CC2)no1,343.13356,[M+H]+,20.0,test,Cc1nc(CN2CCN(c3ccc(-c4cccs4)nn3)CC2)no1 +518460,Cc1nc(CN2CCN(c3ccc(-c4cccs4)nn3)CC2)no1,343.13356,[M+H]+,20.0,test,Cc1nc(CN2CCN(c3ccc(-c4cccs4)nn3)CC2)no1 +518461,Cc1nc(CN2CCN(c3ccc(-c4cccs4)nn3)CC2)no1,343.13356,[M+H]+,60.0,test,Cc1nc(CN2CCN(c3ccc(-c4cccs4)nn3)CC2)no1 +518462,Cc1nc(CN2CCN(c3ccc(-c4cccs4)nn3)CC2)no1,343.13356,[M+H]+,30.0,test,Cc1nc(CN2CCN(c3ccc(-c4cccs4)nn3)CC2)no1 +518463,Cc1nc(CN2CCN(c3ccc(-c4cccs4)nn3)CC2)no1,343.13356,[M+H]+,20.0,test,Cc1nc(CN2CCN(c3ccc(-c4cccs4)nn3)CC2)no1 +518464,Cc1nc(CN2CCN(c3ccc(-c4cccs4)nn3)CC2)no1,343.13356,[M+H]+,30.0,test,Cc1nc(CN2CCN(c3ccc(-c4cccs4)nn3)CC2)no1 +518465,Cc1nc(CN2CCN(c3ccc(-c4cccs4)nn3)CC2)no1,343.13356,[M+H]+,60.0,test,Cc1nc(CN2CCN(c3ccc(-c4cccs4)nn3)CC2)no1 +518466,Cc1nc(CN2CCN(c3ccc(-c4cccs4)nn3)CC2)no1,343.13356,[M+H]+,20.0,test,Cc1nc(CN2CCN(c3ccc(-c4cccs4)nn3)CC2)no1 +518467,CC(C)c1nnc2n1CCN(C(=O)c1cc(-c3cccs3)[nH]n1)C2,343.13356,[M+H]+,20.0,test,CC(C)c1nnc2n1CCN(C(=O)c1cc(-c3cccs3)[nH]n1)C2 +518468,CC(C)c1nnc2n1CCN(C(=O)c1cc(-c3cccs3)[nH]n1)C2,343.13356,[M+H]+,20.0,test,CC(C)c1nnc2n1CCN(C(=O)c1cc(-c3cccs3)[nH]n1)C2 +518469,CC(C)c1nnc2n1CCN(C(=O)c1cc(-c3cccs3)[nH]n1)C2,343.13356,[M+H]+,45.0,test,CC(C)c1nnc2n1CCN(C(=O)c1cc(-c3cccs3)[nH]n1)C2 +518470,CC(C)c1nnc2n1CCN(C(=O)c1cc(-c3cccs3)[nH]n1)C2,343.13356,[M+H]+,60.0,test,CC(C)c1nnc2n1CCN(C(=O)c1cc(-c3cccs3)[nH]n1)C2 +518471,CC(C)c1nnc2n1CCN(C(=O)c1cc(-c3cccs3)[nH]n1)C2,343.13356,[M+H]+,20.0,test,CC(C)c1nnc2n1CCN(C(=O)c1cc(-c3cccs3)[nH]n1)C2 +518472,CC(C)c1nnc2n1CCN(C(=O)c1cc(-c3cccs3)[nH]n1)C2,343.13356,[M+H]+,20.0,test,CC(C)c1nnc2n1CCN(C(=O)c1cc(-c3cccs3)[nH]n1)C2 +518473,CC(C)c1nnc2n1CCN(C(=O)c1cc(-c3cccs3)[nH]n1)C2,343.13356,[M+H]+,45.0,test,CC(C)c1nnc2n1CCN(C(=O)c1cc(-c3cccs3)[nH]n1)C2 +518474,CC(C)c1nnc2n1CCN(C(=O)c1cc(-c3cccs3)[nH]n1)C2,343.13356,[M+H]+,60.0,test,CC(C)c1nnc2n1CCN(C(=O)c1cc(-c3cccs3)[nH]n1)C2 +518475,Cc1cc(C)n(-c2ccc(NCCNC(=O)c3cccs3)nn2)n1,343.13356,[M+H]+,20.0,test,Cc1cc(C)n(-c2ccc(NCCNC(=O)c3cccs3)nn2)n1 +518476,Cc1cc(C)n(-c2ccc(NCCNC(=O)c3cccs3)nn2)n1,343.13356,[M+H]+,20.0,test,Cc1cc(C)n(-c2ccc(NCCNC(=O)c3cccs3)nn2)n1 +518477,Cc1cc(C)n(-c2ccc(NCCNC(=O)c3cccs3)nn2)n1,343.13356,[M+H]+,30.0,test,Cc1cc(C)n(-c2ccc(NCCNC(=O)c3cccs3)nn2)n1 +518478,Cc1cc(C)n(-c2ccc(NCCNC(=O)c3cccs3)nn2)n1,343.13356,[M+H]+,60.0,test,Cc1cc(C)n(-c2ccc(NCCNC(=O)c3cccs3)nn2)n1 +518479,Cc1cc(C)n(-c2ccc(NCCNC(=O)c3cccs3)nn2)n1,343.13356,[M+H]+,20.0,test,Cc1cc(C)n(-c2ccc(NCCNC(=O)c3cccs3)nn2)n1 +518480,Cc1cc(C)n(-c2ccc(NCCNC(=O)c3cccs3)nn2)n1,343.13356,[M+H]+,45.0,test,Cc1cc(C)n(-c2ccc(NCCNC(=O)c3cccs3)nn2)n1 +518481,Cc1cc(C)n(-c2ccc(NCCNC(=O)c3cccs3)nn2)n1,343.13356,[M+H]+,60.0,test,Cc1cc(C)n(-c2ccc(NCCNC(=O)c3cccs3)nn2)n1 +518482,Cc1cc(C)n(-c2ccc(NCCNC(=O)c3cccs3)nn2)n1,343.13356,[M+H]+,20.0,test,Cc1cc(C)n(-c2ccc(NCCNC(=O)c3cccs3)nn2)n1 +518483,CCn1nnc2c(SCC(=O)NCCc3ccccc3)ncnc21,343.13356,[M+H]+,20.0,test,CCn1nnc2c(SCC(=O)NCCc3ccccc3)ncnc21 +518484,CCn1nnc2c(SCC(=O)NCCc3ccccc3)ncnc21,343.13356,[M+H]+,20.0,test,CCn1nnc2c(SCC(=O)NCCc3ccccc3)ncnc21 +518485,CCn1nnc2c(SCC(=O)NCCc3ccccc3)ncnc21,343.13356,[M+H]+,60.0,test,CCn1nnc2c(SCC(=O)NCCc3ccccc3)ncnc21 +518486,CCn1nnc2c(SCC(=O)NCCc3ccccc3)ncnc21,343.13356,[M+H]+,30.0,test,CCn1nnc2c(SCC(=O)NCCc3ccccc3)ncnc21 +518487,CCn1nnc2c(SCC(=O)NCCc3ccccc3)ncnc21,343.13356,[M+H]+,20.0,test,CCn1nnc2c(SCC(=O)NCCc3ccccc3)ncnc21 +518488,CCCc1c(C)nc2ncnn2c1SCC(=O)Nc1ccccn1,343.13356,[M+H]+,20.0,test,CCCc1c(C)nc2ncnn2c1SCC(=O)Nc1ccccn1 +518489,CCCc1c(C)nc2ncnn2c1SCC(=O)Nc1ccccn1,343.13356,[M+H]+,20.0,test,CCCc1c(C)nc2ncnn2c1SCC(=O)Nc1ccccn1 +518490,CCCc1c(C)nc2ncnn2c1SCC(=O)Nc1ccccn1,343.13356,[M+H]+,60.0,test,CCCc1c(C)nc2ncnn2c1SCC(=O)Nc1ccccn1 +518491,CCCc1c(C)nc2ncnn2c1SCC(=O)Nc1ccccn1,343.13356,[M+H]+,15.0,test,CCCc1c(C)nc2ncnn2c1SCC(=O)Nc1ccccn1 +518492,CCCc1c(C)nc2ncnn2c1SCC(=O)Nc1ccccn1,343.13356,[M+H]+,20.0,test,CCCc1c(C)nc2ncnn2c1SCC(=O)Nc1ccccn1 +518493,CCCc1c(C)nc2ncnn2c1SCC(=O)Nc1ccccn1,343.13356,[M+H]+,60.0,test,CCCc1c(C)nc2ncnn2c1SCC(=O)Nc1ccccn1 +518494,CCCc1c(C)nc2ncnn2c1SCC(=O)Nc1ccccn1,343.13356,[M+H]+,20.0,test,CCCc1c(C)nc2ncnn2c1SCC(=O)Nc1ccccn1 +518495,CCCc1c(C)nc2ncnn2c1SCC(=O)Nc1ccccn1,343.13356,[M+H]+,15.0,test,CCCc1c(C)nc2ncnn2c1SCC(=O)Nc1ccccn1 +518496,Cc1nc(C)c(C(=O)NCCNc2cc(-n3cccc3)ncn2)s1,343.13356,[M+H]+,20.0,test,Cc1nc(C)c(C(=O)NCCNc2cc(-n3cccc3)ncn2)s1 +518497,Cc1nc(C)c(C(=O)NCCNc2cc(-n3cccc3)ncn2)s1,343.13356,[M+H]+,20.0,test,Cc1nc(C)c(C(=O)NCCNc2cc(-n3cccc3)ncn2)s1 +518498,Cc1nc(C)c(C(=O)NCCNc2cc(-n3cccc3)ncn2)s1,343.13356,[M+H]+,60.0,test,Cc1nc(C)c(C(=O)NCCNc2cc(-n3cccc3)ncn2)s1 +518499,Cc1nc(C)c(C(=O)NCCNc2cc(-n3cccc3)ncn2)s1,343.13356,[M+H]+,30.0,test,Cc1nc(C)c(C(=O)NCCNc2cc(-n3cccc3)ncn2)s1 +518500,Cc1nc(C)c(C(=O)NCCNc2cc(-n3cccc3)ncn2)s1,343.13356,[M+H]+,20.0,test,Cc1nc(C)c(C(=O)NCCNc2cc(-n3cccc3)ncn2)s1 +518501,Cc1nc(C)c(C(=O)NCCNc2cc(-n3cccc3)ncn2)s1,343.13356,[M+H]+,60.0,test,Cc1nc(C)c(C(=O)NCCNc2cc(-n3cccc3)ncn2)s1 +518502,Cc1nc(C)c(C(=O)NCCNc2cc(-n3cccc3)ncn2)s1,343.13356,[M+H]+,30.0,test,Cc1nc(C)c(C(=O)NCCNc2cc(-n3cccc3)ncn2)s1 +518503,Cc1nc(C)c(C(=O)NCCNc2cc(-n3cccc3)ncn2)s1,343.13356,[M+H]+,20.0,test,Cc1nc(C)c(C(=O)NCCNc2cc(-n3cccc3)ncn2)s1 +518504,Cn1nnnc1-c1cc(NC(=O)c2cn(CC3(C)COC3)nn2)ccc1,353.148,[M-H]-,20.0,test,Cn1nnnc1-c1cccc(NC(=O)c2cn(CC3(C)COC3)nn2)c1 +518505,Cn1nnnc1-c1cc(NC(=O)c2cn(CC3(C)COC3)nn2)ccc1,353.148,[M-H]-,20.0,test,Cn1nnnc1-c1cccc(NC(=O)c2cn(CC3(C)COC3)nn2)c1 +518506,Cn1nnnc1-c1cc(NC(=O)c2cn(CC3(C)COC3)nn2)ccc1,353.148,[M-H]-,60.0,test,Cn1nnnc1-c1cccc(NC(=O)c2cn(CC3(C)COC3)nn2)c1 +518507,Cn1nnnc1-c1cc(NC(=O)c2cn(CC3(C)COC3)nn2)ccc1,353.148,[M-H]-,15.0,test,Cn1nnnc1-c1cccc(NC(=O)c2cn(CC3(C)COC3)nn2)c1 +518508,Cn1nnnc1-c1cc(NC(=O)c2cn(CC3(C)COC3)nn2)ccc1,353.148,[M-H]-,20.0,test,Cn1nnnc1-c1cccc(NC(=O)c2cn(CC3(C)COC3)nn2)c1 +518509,Cn1nnnc1-c1cc(NC(=O)c2cn(CC3(C)COC3)nn2)ccc1,389.12467,[M+Cl]-,20.0,test,Cn1nnnc1-c1cccc(NC(=O)c2cn(CC3(C)COC3)nn2)c1 +518510,Cn1nnnc1-c1cc(NC(=O)c2cn(CC3(C)COC3)nn2)ccc1,389.12467,[M+Cl]-,20.0,test,Cn1nnnc1-c1cccc(NC(=O)c2cn(CC3(C)COC3)nn2)c1 +518511,Cn1nnnc1-c1cc(NC(=O)c2cn(CC3(C)COC3)nn2)ccc1,389.12467,[M+Cl]-,60.0,test,Cn1nnnc1-c1cccc(NC(=O)c2cn(CC3(C)COC3)nn2)c1 +518512,Cn1nnnc1-c1cc(NC(=O)c2cn(CC3(C)COC3)nn2)ccc1,389.12467,[M+Cl]-,15.0,test,Cn1nnnc1-c1cccc(NC(=O)c2cn(CC3(C)COC3)nn2)c1 +518513,Cn1nnnc1-c1cc(NC(=O)c2cn(CC3(C)COC3)nn2)ccc1,389.12467,[M+Cl]-,20.0,test,Cn1nnnc1-c1cccc(NC(=O)c2cn(CC3(C)COC3)nn2)c1 +518514,Cn1nnnc1-c1cc(NC(=O)c2cn(CC3(C)COC3)nn2)ccc1,399.15347,[M+FA]-,20.0,test,Cn1nnnc1-c1cccc(NC(=O)c2cn(CC3(C)COC3)nn2)c1 +518515,Cn1nnnc1-c1cc(NC(=O)c2cn(CC3(C)COC3)nn2)ccc1,399.15347,[M+FA]-,20.0,test,Cn1nnnc1-c1cccc(NC(=O)c2cn(CC3(C)COC3)nn2)c1 +518516,Cn1nnnc1-c1cc(NC(=O)c2cn(CC3(C)COC3)nn2)ccc1,399.15347,[M+FA]-,60.0,test,Cn1nnnc1-c1cccc(NC(=O)c2cn(CC3(C)COC3)nn2)c1 +518517,Cn1nnnc1-c1cc(NC(=O)c2cn(CC3(C)COC3)nn2)ccc1,399.15347,[M+FA]-,15.0,test,Cn1nnnc1-c1cccc(NC(=O)c2cn(CC3(C)COC3)nn2)c1 +518518,Cn1nnnc1-c1cc(NC(=O)c2cn(CC3(C)COC3)nn2)ccc1,399.15347,[M+FA]-,20.0,test,Cn1nnnc1-c1cccc(NC(=O)c2cn(CC3(C)COC3)nn2)c1 +518519,Cn1nnnc1-c1cc(NC(=O)c2cn(CC3(C)COC3)nn2)ccc1,355.16255,[M+H]+,20.0,test,Cn1nnnc1-c1cccc(NC(=O)c2cn(CC3(C)COC3)nn2)c1 +518520,Cn1nnnc1-c1cc(NC(=O)c2cn(CC3(C)COC3)nn2)ccc1,355.16255,[M+H]+,20.0,test,Cn1nnnc1-c1cccc(NC(=O)c2cn(CC3(C)COC3)nn2)c1 +518521,Cn1nnnc1-c1cc(NC(=O)c2cn(CC3(C)COC3)nn2)ccc1,355.16255,[M+H]+,60.0,test,Cn1nnnc1-c1cccc(NC(=O)c2cn(CC3(C)COC3)nn2)c1 +518522,Cn1nnnc1-c1cc(NC(=O)c2cn(CC3(C)COC3)nn2)ccc1,355.16255,[M+H]+,30.0,test,Cn1nnnc1-c1cccc(NC(=O)c2cn(CC3(C)COC3)nn2)c1 +518523,Cn1nnnc1-c1cc(NC(=O)c2cn(CC3(C)COC3)nn2)ccc1,355.16255,[M+H]+,20.0,test,Cn1nnnc1-c1cccc(NC(=O)c2cn(CC3(C)COC3)nn2)c1 +518524,Cc1cc(=O)oc2c1ccc(OC1OC(C)C(O)C(O)C1O)c2,367.10346,[M+FA]-,20.0,test,Cc1cc(=O)oc2cc(OC3OC(C)C(O)C(O)C3O)ccc12 +518525,Cc1cc(=O)oc2c1ccc(OC1OC(C)C(O)C(O)C1O)c2,367.10346,[M+FA]-,20.0,test,Cc1cc(=O)oc2cc(OC3OC(C)C(O)C(O)C3O)ccc12 +518526,Cc1cc(=O)oc2c1ccc(OC1OC(C)C(O)C(O)C1O)c2,367.10346,[M+FA]-,60.0,test,Cc1cc(=O)oc2cc(OC3OC(C)C(O)C(O)C3O)ccc12 +518527,Cc1cc(=O)oc2c1ccc(OC1OC(C)C(O)C(O)C1O)c2,367.10346,[M+FA]-,15.0,test,Cc1cc(=O)oc2cc(OC3OC(C)C(O)C(O)C3O)ccc12 +518528,Cc1cc(=O)oc2c1ccc(OC1OC(C)C(O)C(O)C1O)c2,367.10346,[M+FA]-,20.0,test,Cc1cc(=O)oc2cc(OC3OC(C)C(O)C(O)C3O)ccc12 +518529,CC1OC(CCO)CC2(O)C(=O)c3c(C(=O)C12O)c(O)ccc3,321.09798,[M-H]-,20.0,test,CC1OC(CCO)CC2(O)C(=O)c3cccc(O)c3C(=O)C12O +518530,CC1OC(CCO)CC2(O)C(=O)c3c(C(=O)C12O)c(O)ccc3,321.09798,[M-H]-,20.0,test,CC1OC(CCO)CC2(O)C(=O)c3cccc(O)c3C(=O)C12O +518531,CC1OC(CCO)CC2(O)C(=O)c3c(C(=O)C12O)c(O)ccc3,321.09798,[M-H]-,60.0,test,CC1OC(CCO)CC2(O)C(=O)c3cccc(O)c3C(=O)C12O +518532,CC1OC(CCO)CC2(O)C(=O)c3c(C(=O)C12O)c(O)ccc3,321.09798,[M-H]-,30.0,test,CC1OC(CCO)CC2(O)C(=O)c3cccc(O)c3C(=O)C12O +518533,CC1OC(CCO)CC2(O)C(=O)c3c(C(=O)C12O)c(O)ccc3,321.09798,[M-H]-,20.0,test,CC1OC(CCO)CC2(O)C(=O)c3cccc(O)c3C(=O)C12O +518534,CC1OC(CCO)CC2(O)C(=O)c3c(C(=O)C12O)c(O)ccc3,367.10346,[M+FA]-,20.0,test,CC1OC(CCO)CC2(O)C(=O)c3cccc(O)c3C(=O)C12O +518535,CC1OC(CCO)CC2(O)C(=O)c3c(C(=O)C12O)c(O)ccc3,367.10346,[M+FA]-,20.0,test,CC1OC(CCO)CC2(O)C(=O)c3cccc(O)c3C(=O)C12O +518536,CC1OC(CCO)CC2(O)C(=O)c3c(C(=O)C12O)c(O)ccc3,367.10346,[M+FA]-,60.0,test,CC1OC(CCO)CC2(O)C(=O)c3cccc(O)c3C(=O)C12O +518537,CC1OC(CCO)CC2(O)C(=O)c3c(C(=O)C12O)c(O)ccc3,367.10346,[M+FA]-,30.0,test,CC1OC(CCO)CC2(O)C(=O)c3cccc(O)c3C(=O)C12O +518538,CC1OC(CCO)CC2(O)C(=O)c3c(C(=O)C12O)c(O)ccc3,367.10346,[M+FA]-,20.0,test,CC1OC(CCO)CC2(O)C(=O)c3cccc(O)c3C(=O)C12O +518539,Cc1cc(=O)oc2cc(OC3OC(C)C(O)C(O)C3O)ccc12,357.07465,[M+Cl]-,20.0,test,Cc1cc(=O)oc2cc(OC3OC(C)C(O)C(O)C3O)ccc12 +518540,Cc1cc(=O)oc2cc(OC3OC(C)C(O)C(O)C3O)ccc12,357.07465,[M+Cl]-,20.0,test,Cc1cc(=O)oc2cc(OC3OC(C)C(O)C(O)C3O)ccc12 +518541,Cc1cc(=O)oc2cc(OC3OC(C)C(O)C(O)C3O)ccc12,357.07465,[M+Cl]-,15.0,test,Cc1cc(=O)oc2cc(OC3OC(C)C(O)C(O)C3O)ccc12 +518542,Cc1cc(=O)oc2cc(OC3OC(C)C(O)C(O)C3O)ccc12,367.10346,[M+FA]-,20.0,test,Cc1cc(=O)oc2cc(OC3OC(C)C(O)C(O)C3O)ccc12 +518543,Cc1cc(=O)oc2cc(OC3OC(C)C(O)C(O)C3O)ccc12,367.10346,[M+FA]-,20.0,test,Cc1cc(=O)oc2cc(OC3OC(C)C(O)C(O)C3O)ccc12 +518544,Cc1cc(=O)oc2cc(OC3OC(C)C(O)C(O)C3O)ccc12,367.10346,[M+FA]-,60.0,test,Cc1cc(=O)oc2cc(OC3OC(C)C(O)C(O)C3O)ccc12 +518545,Cc1cc(=O)oc2cc(OC3OC(C)C(O)C(O)C3O)ccc12,367.10346,[M+FA]-,15.0,test,Cc1cc(=O)oc2cc(OC3OC(C)C(O)C(O)C3O)ccc12 +518546,Cc1cc(=O)oc2cc(OC3OC(C)C(O)C(O)C3O)ccc12,367.10346,[M+FA]-,20.0,test,Cc1cc(=O)oc2cc(OC3OC(C)C(O)C(O)C3O)ccc12 +518547,Cc1cc(=O)oc2cc(OC3OC(C)C(O)C(O)C3O)ccc12,367.10346,[M+FA]-,15.0,test,Cc1cc(=O)oc2cc(OC3OC(C)C(O)C(O)C3O)ccc12 +518548,Cc1cc(=O)oc2cc(OC3OC(C)C(O)C(O)C3O)ccc12,367.10346,[M+FA]-,20.0,test,Cc1cc(=O)oc2cc(OC3OC(C)C(O)C(O)C3O)ccc12 +518549,Cc1cc(=O)oc2cc(OC3OC(C)C(O)C(O)C3O)ccc12,367.10346,[M+FA]-,60.0,test,Cc1cc(=O)oc2cc(OC3OC(C)C(O)C(O)C3O)ccc12 +518550,O=C(/C=C/c1ccccc1)OC1C(O)CC(O)(C(=O)O)CC1O,321.09798,[M-H]-,20.0,test,O=C(/C=C/c1ccccc1)OC1C(O)CC(O)(C(=O)O)CC1O +518551,O=C(/C=C/c1ccccc1)OC1C(O)CC(O)(C(=O)O)CC1O,321.09798,[M-H]-,20.0,test,O=C(/C=C/c1ccccc1)OC1C(O)CC(O)(C(=O)O)CC1O +518552,O=C(/C=C/c1ccccc1)OC1C(O)CC(O)(C(=O)O)CC1O,321.09798,[M-H]-,60.0,test,O=C(/C=C/c1ccccc1)OC1C(O)CC(O)(C(=O)O)CC1O +518553,O=C(/C=C/c1ccccc1)OC1C(O)CC(O)(C(=O)O)CC1O,321.09798,[M-H]-,30.0,test,O=C(/C=C/c1ccccc1)OC1C(O)CC(O)(C(=O)O)CC1O +518554,O=C(/C=C/c1ccccc1)OC1C(O)CC(O)(C(=O)O)CC1O,321.09798,[M-H]-,20.0,test,O=C(/C=C/c1ccccc1)OC1C(O)CC(O)(C(=O)O)CC1O +518555,O=C(/C=C/c1ccccc1)OC1C(O)CC(O)(C(=O)O)CC1O,321.09798,[M-H]-,30.0,test,O=C(/C=C/c1ccccc1)OC1C(O)CC(O)(C(=O)O)CC1O +518556,O=C(/C=C/c1ccccc1)OC1C(O)CC(O)(C(=O)O)CC1O,321.09798,[M-H]-,20.0,test,O=C(/C=C/c1ccccc1)OC1C(O)CC(O)(C(=O)O)CC1O +518557,O=C(/C=C/c1ccccc1)OC1C(O)CC(O)(C(=O)O)CC1O,321.09798,[M-H]-,60.0,test,O=C(/C=C/c1ccccc1)OC1C(O)CC(O)(C(=O)O)CC1O +518558,O=C(/C=C/c1ccccc1)O[C@H]1C[C@](O)(C(=O)O)C[C@H](O)[C@H]1O,321.09798,[M-H]-,30.0,test,O=C(/C=C/c1ccccc1)O[C@H]1C[C@](O)(C(=O)O)C[C@H](O)[C@H]1O +518559,O=C(/C=C/c1ccccc1)O[C@H]1C[C@](O)(C(=O)O)C[C@H](O)[C@H]1O,321.09798,[M-H]-,30.0,test,O=C(/C=C/c1ccccc1)O[C@H]1C[C@](O)(C(=O)O)C[C@H](O)[C@H]1O +518560,O=C(/C=C/c1ccccc1)O[C@H]1C[C@](O)(C(=O)O)C[C@H](O)[C@H]1O,321.09798,[M-H]-,20.0,test,O=C(/C=C/c1ccccc1)O[C@H]1C[C@](O)(C(=O)O)C[C@H](O)[C@H]1O +518561,O=C(/C=C/c1ccccc1)O[C@H]1C[C@](O)(C(=O)O)C[C@H](O)[C@H]1O,321.09798,[M-H]-,60.0,test,O=C(/C=C/c1ccccc1)O[C@H]1C[C@](O)(C(=O)O)C[C@H](O)[C@H]1O +518562,O=C(/C=C/c1ccccc1)O[C@H]1C[C@](O)(C(=O)O)C[C@H](O)[C@H]1O,321.09798,[M-H]-,30.0,test,O=C(/C=C/c1ccccc1)O[C@H]1C[C@](O)(C(=O)O)C[C@H](O)[C@H]1O +518563,CN(C(=O)CN1CCCC1=O)C1CCOc2c1cc(Br)cc2,367.06518,[M+H]+,20.0,test,CN(C(=O)CN1CCCC1=O)C1CCOc2ccc(Br)cc21 +518564,CN(C(=O)CN1CCCC1=O)C1CCOc2c1cc(Br)cc2,367.06518,[M+H]+,20.0,test,CN(C(=O)CN1CCCC1=O)C1CCOc2ccc(Br)cc21 +518565,CN(C(=O)CN1CCCC1=O)C1CCOc2c1cc(Br)cc2,367.06518,[M+H]+,60.0,test,CN(C(=O)CN1CCCC1=O)C1CCOc2ccc(Br)cc21 +518566,CN(C(=O)CN1CCCC1=O)C1CCOc2c1cc(Br)cc2,367.06518,[M+H]+,15.0,test,CN(C(=O)CN1CCCC1=O)C1CCOc2ccc(Br)cc21 +518567,CN(C(=O)CN1CCCC1=O)C1CCOc2c1cc(Br)cc2,367.06518,[M+H]+,20.0,test,CN(C(=O)CN1CCCC1=O)C1CCOc2ccc(Br)cc21 +518568,CC(C)(C)C(=O)NCCC(=O)Nc1nc(-c2ncc(Br)cc2)cs1,409.03393,[M-H]-,20.0,test,CC(C)(C)C(=O)NCCC(=O)Nc1nc(-c2ccc(Br)cn2)cs1 +518569,CC(C)(C)C(=O)NCCC(=O)Nc1nc(-c2ncc(Br)cc2)cs1,409.03393,[M-H]-,20.0,test,CC(C)(C)C(=O)NCCC(=O)Nc1nc(-c2ccc(Br)cn2)cs1 +518570,CC(C)(C)C(=O)NCCC(=O)Nc1nc(-c2ncc(Br)cc2)cs1,409.03393,[M-H]-,60.0,test,CC(C)(C)C(=O)NCCC(=O)Nc1nc(-c2ccc(Br)cn2)cs1 +518571,CC(C)(C)C(=O)NCCC(=O)Nc1nc(-c2ncc(Br)cc2)cs1,409.03393,[M-H]-,20.0,test,CC(C)(C)C(=O)NCCC(=O)Nc1nc(-c2ccc(Br)cn2)cs1 +518572,CC(C)(C)C(=O)NCCC(=O)Nc1nc(-c2ncc(Br)cc2)cs1,409.03393,[M-H]-,45.0,test,CC(C)(C)C(=O)NCCC(=O)Nc1nc(-c2ccc(Br)cn2)cs1 +518573,CC(C)(C)C(=O)NCCC(=O)Nc1nc(-c2ncc(Br)cc2)cs1,409.03393,[M-H]-,60.0,test,CC(C)(C)C(=O)NCCC(=O)Nc1nc(-c2ccc(Br)cn2)cs1 +518574,CC(C)(C)C(=O)NCCC(=O)Nc1nc(-c2ncc(Br)cc2)cs1,409.03393,[M-H]-,20.0,test,CC(C)(C)C(=O)NCCC(=O)Nc1nc(-c2ccc(Br)cn2)cs1 +518575,CC(C)(C)C(=O)NCCC(=O)Nc1nc(-c2ncc(Br)cc2)cs1,409.03393,[M-H]-,45.0,test,CC(C)(C)C(=O)NCCC(=O)Nc1nc(-c2ccc(Br)cn2)cs1 +518576,CC(C)(C)C(=O)NCCC(=O)Nc1nc(-c2ncc(Br)cc2)cs1,411.04848,[M+H]+,20.0,test,CC(C)(C)C(=O)NCCC(=O)Nc1nc(-c2ccc(Br)cn2)cs1 +518577,CC(C)(C)C(=O)NCCC(=O)Nc1nc(-c2ncc(Br)cc2)cs1,411.04848,[M+H]+,20.0,test,CC(C)(C)C(=O)NCCC(=O)Nc1nc(-c2ccc(Br)cn2)cs1 +518578,CC(C)(C)C(=O)NCCC(=O)Nc1nc(-c2ncc(Br)cc2)cs1,411.04848,[M+H]+,60.0,test,CC(C)(C)C(=O)NCCC(=O)Nc1nc(-c2ccc(Br)cn2)cs1 +518579,CC(C)(C)C(=O)NCCC(=O)Nc1nc(-c2ncc(Br)cc2)cs1,411.04848,[M+H]+,30.0,test,CC(C)(C)C(=O)NCCC(=O)Nc1nc(-c2ccc(Br)cn2)cs1 +518580,CC(C)(C)C(=O)NCCC(=O)Nc1nc(-c2ncc(Br)cc2)cs1,411.04848,[M+H]+,20.0,test,CC(C)(C)C(=O)NCCC(=O)Nc1nc(-c2ccc(Br)cn2)cs1 +518581,Cc1nc(C)c(C(=O)N2CCCC(COc3ncc(Br)cn3)C2)s1,411.04848,[M+H]+,20.0,test,Cc1nc(C)c(C(=O)N2CCCC(COc3ncc(Br)cn3)C2)s1 +518582,Cc1nc(C)c(C(=O)N2CCCC(COc3ncc(Br)cn3)C2)s1,411.04848,[M+H]+,20.0,test,Cc1nc(C)c(C(=O)N2CCCC(COc3ncc(Br)cn3)C2)s1 +518583,Cc1nc(C)c(C(=O)N2CCCC(COc3ncc(Br)cn3)C2)s1,411.04848,[M+H]+,60.0,test,Cc1nc(C)c(C(=O)N2CCCC(COc3ncc(Br)cn3)C2)s1 +518584,Cc1nc(C)c(C(=O)N2CCCC(COc3ncc(Br)cn3)C2)s1,411.04848,[M+H]+,15.0,test,Cc1nc(C)c(C(=O)N2CCCC(COc3ncc(Br)cn3)C2)s1 +518585,Cc1nc(C)c(C(=O)N2CCCC(COc3ncc(Br)cn3)C2)s1,411.04848,[M+H]+,20.0,test,Cc1nc(C)c(C(=O)N2CCCC(COc3ncc(Br)cn3)C2)s1 +518586,Cc1nc(C)c(C(=O)N2CCCC(COc3ncc(Br)cn3)C2)s1,411.04848,[M+H]+,60.0,test,Cc1nc(C)c(C(=O)N2CCCC(COc3ncc(Br)cn3)C2)s1 +518587,Cc1nc(C)c(C(=O)N2CCCC(COc3ncc(Br)cn3)C2)s1,411.04848,[M+H]+,20.0,test,Cc1nc(C)c(C(=O)N2CCCC(COc3ncc(Br)cn3)C2)s1 +518588,Cc1nc(C)c(C(=O)N2CCCC(COc3ncc(Br)cn3)C2)s1,411.04848,[M+H]+,15.0,test,Cc1nc(C)c(C(=O)N2CCCC(COc3ncc(Br)cn3)C2)s1 +518589,Cc1cc(CNC(=O)N2CCN(c3c(Cl)cc(F)cc3)CC2)n[nH]1,350.11894,[M-H]-,20.0,test,Cc1cc(CNC(=O)N2CCN(c3ccc(F)cc3Cl)CC2)n[nH]1 +518590,Cc1cc(CNC(=O)N2CCN(c3c(Cl)cc(F)cc3)CC2)n[nH]1,350.11894,[M-H]-,20.0,test,Cc1cc(CNC(=O)N2CCN(c3ccc(F)cc3Cl)CC2)n[nH]1 +518591,Cc1cc(CNC(=O)N2CCN(c3c(Cl)cc(F)cc3)CC2)n[nH]1,350.11894,[M-H]-,60.0,test,Cc1cc(CNC(=O)N2CCN(c3ccc(F)cc3Cl)CC2)n[nH]1 +518592,Cc1cc(CNC(=O)N2CCN(c3c(Cl)cc(F)cc3)CC2)n[nH]1,350.11894,[M-H]-,15.0,test,Cc1cc(CNC(=O)N2CCN(c3ccc(F)cc3Cl)CC2)n[nH]1 +518593,Cc1cc(CNC(=O)N2CCN(c3c(Cl)cc(F)cc3)CC2)n[nH]1,350.11894,[M-H]-,20.0,test,Cc1cc(CNC(=O)N2CCN(c3ccc(F)cc3Cl)CC2)n[nH]1 +518594,Cc1cc(CNC(=O)N2CCN(c3c(Cl)cc(F)cc3)CC2)n[nH]1,396.12442,[M+FA]-,20.0,test,Cc1cc(CNC(=O)N2CCN(c3ccc(F)cc3Cl)CC2)n[nH]1 +518595,Cc1cc(CNC(=O)N2CCN(c3c(Cl)cc(F)cc3)CC2)n[nH]1,396.12442,[M+FA]-,20.0,test,Cc1cc(CNC(=O)N2CCN(c3ccc(F)cc3Cl)CC2)n[nH]1 +518596,Cc1cc(CNC(=O)N2CCN(c3c(Cl)cc(F)cc3)CC2)n[nH]1,396.12442,[M+FA]-,60.0,test,Cc1cc(CNC(=O)N2CCN(c3ccc(F)cc3Cl)CC2)n[nH]1 +518597,Cc1cc(CNC(=O)N2CCN(c3c(Cl)cc(F)cc3)CC2)n[nH]1,396.12442,[M+FA]-,15.0,test,Cc1cc(CNC(=O)N2CCN(c3ccc(F)cc3Cl)CC2)n[nH]1 +518598,Cc1cc(CNC(=O)N2CCN(c3c(Cl)cc(F)cc3)CC2)n[nH]1,396.12442,[M+FA]-,20.0,test,Cc1cc(CNC(=O)N2CCN(c3ccc(F)cc3Cl)CC2)n[nH]1 +518599,Cc1cc(CNC(=O)N2CCN(c3c(Cl)cc(F)cc3)CC2)n[nH]1,352.13349,[M+H]+,20.0,test,Cc1cc(CNC(=O)N2CCN(c3ccc(F)cc3Cl)CC2)n[nH]1 +518600,Cc1cc(CNC(=O)N2CCN(c3c(Cl)cc(F)cc3)CC2)n[nH]1,352.13349,[M+H]+,20.0,test,Cc1cc(CNC(=O)N2CCN(c3ccc(F)cc3Cl)CC2)n[nH]1 +518601,Cc1cc(CNC(=O)N2CCN(c3c(Cl)cc(F)cc3)CC2)n[nH]1,352.13349,[M+H]+,15.0,test,Cc1cc(CNC(=O)N2CCN(c3ccc(F)cc3Cl)CC2)n[nH]1 +518602,Cc1cc(CNC(=O)N2CCN(c3c(Cl)cc(F)cc3)CC2)n[nH]1,352.13349,[M+H]+,60.0,test,Cc1cc(CNC(=O)N2CCN(c3ccc(F)cc3Cl)CC2)n[nH]1 +518603,Cc1cc(CNC(=O)N2CCN(c3c(Cl)cc(F)cc3)CC2)n[nH]1,352.13349,[M+H]+,30.0,test,Cc1cc(CNC(=O)N2CCN(c3ccc(F)cc3Cl)CC2)n[nH]1 +518604,Cc1cc(CNC(=O)N2CCN(c3c(Cl)cc(F)cc3)CC2)n[nH]1,352.13349,[M+H]+,20.0,test,Cc1cc(CNC(=O)N2CCN(c3ccc(F)cc3Cl)CC2)n[nH]1 +518605,Cc1cc(CNC(=O)N2CCN(c3c(Cl)cc(F)cc3)CC2)n[nH]1,352.13349,[M+H]+,60.0,test,Cc1cc(CNC(=O)N2CCN(c3ccc(F)cc3Cl)CC2)n[nH]1 +518606,Cc1cc(CNC(=O)N2CCN(c3c(Cl)cc(F)cc3)CC2)n[nH]1,352.13349,[M+H]+,20.0,test,Cc1cc(CNC(=O)N2CCN(c3ccc(F)cc3Cl)CC2)n[nH]1 +518607,CNC(=O)C1CN(C(=O)c2c(OCC3CC3)cccc2Cl)C1,367.10662,[M+FA]-,20.0,test,CNC(=O)C1CN(C(=O)c2c(Cl)cccc2OCC2CC2)C1 +518608,CNC(=O)C1CN(C(=O)c2c(OCC3CC3)cccc2Cl)C1,367.10662,[M+FA]-,20.0,test,CNC(=O)C1CN(C(=O)c2c(Cl)cccc2OCC2CC2)C1 +518609,CNC(=O)C1CN(C(=O)c2c(OCC3CC3)cccc2Cl)C1,367.10662,[M+FA]-,60.0,test,CNC(=O)C1CN(C(=O)c2c(Cl)cccc2OCC2CC2)C1 +518610,CNC(=O)C1CN(C(=O)c2c(OCC3CC3)cccc2Cl)C1,367.10662,[M+FA]-,15.0,test,CNC(=O)C1CN(C(=O)c2c(Cl)cccc2OCC2CC2)C1 +518611,CNC(=O)C1CN(C(=O)c2c(OCC3CC3)cccc2Cl)C1,367.10662,[M+FA]-,20.0,test,CNC(=O)C1CN(C(=O)c2c(Cl)cccc2OCC2CC2)C1 +518612,CNC(=O)C1CN(C(=O)c2c(OCC3CC3)cccc2Cl)C1,323.1157,[M+H]+,20.0,test,CNC(=O)C1CN(C(=O)c2c(Cl)cccc2OCC2CC2)C1 +518613,CNC(=O)C1CN(C(=O)c2c(OCC3CC3)cccc2Cl)C1,323.1157,[M+H]+,20.0,test,CNC(=O)C1CN(C(=O)c2c(Cl)cccc2OCC2CC2)C1 +518614,CNC(=O)C1CN(C(=O)c2c(OCC3CC3)cccc2Cl)C1,323.1157,[M+H]+,60.0,test,CNC(=O)C1CN(C(=O)c2c(Cl)cccc2OCC2CC2)C1 +518615,CNC(=O)C1CN(C(=O)c2c(OCC3CC3)cccc2Cl)C1,323.1157,[M+H]+,30.0,test,CNC(=O)C1CN(C(=O)c2c(Cl)cccc2OCC2CC2)C1 +518616,CNC(=O)C1CN(C(=O)c2c(OCC3CC3)cccc2Cl)C1,323.1157,[M+H]+,20.0,test,CNC(=O)C1CN(C(=O)c2c(Cl)cccc2OCC2CC2)C1 +518617,COC(=O)c1c(NCCC(C)C)c2cccc(Cl)c2[nH]c1=O,321.10114,[M-H]-,20.0,test,COC(=O)c1c(NCCC(C)C)c2cccc(Cl)c2[nH]c1=O +518618,COC(=O)c1c(NCCC(C)C)c2cccc(Cl)c2[nH]c1=O,321.10114,[M-H]-,20.0,test,COC(=O)c1c(NCCC(C)C)c2cccc(Cl)c2[nH]c1=O +518619,COC(=O)c1c(NCCC(C)C)c2cccc(Cl)c2[nH]c1=O,321.10114,[M-H]-,60.0,test,COC(=O)c1c(NCCC(C)C)c2cccc(Cl)c2[nH]c1=O +518620,COC(=O)c1c(NCCC(C)C)c2cccc(Cl)c2[nH]c1=O,321.10114,[M-H]-,30.0,test,COC(=O)c1c(NCCC(C)C)c2cccc(Cl)c2[nH]c1=O +518621,COC(=O)c1c(NCCC(C)C)c2cccc(Cl)c2[nH]c1=O,321.10114,[M-H]-,20.0,test,COC(=O)c1c(NCCC(C)C)c2cccc(Cl)c2[nH]c1=O +518622,COC(=O)c1c(NCCC(C)C)c2cccc(Cl)c2[nH]c1=O,357.07782,[M+Cl]-,20.0,test,COC(=O)c1c(NCCC(C)C)c2cccc(Cl)c2[nH]c1=O +518623,COC(=O)c1c(NCCC(C)C)c2cccc(Cl)c2[nH]c1=O,357.07782,[M+Cl]-,20.0,test,COC(=O)c1c(NCCC(C)C)c2cccc(Cl)c2[nH]c1=O +518624,COC(=O)c1c(NCCC(C)C)c2cccc(Cl)c2[nH]c1=O,357.07782,[M+Cl]-,60.0,test,COC(=O)c1c(NCCC(C)C)c2cccc(Cl)c2[nH]c1=O +518625,COC(=O)c1c(NCCC(C)C)c2cccc(Cl)c2[nH]c1=O,357.07782,[M+Cl]-,20.0,test,COC(=O)c1c(NCCC(C)C)c2cccc(Cl)c2[nH]c1=O +518626,CC(=O)C1=C(O)C(=O)N(CCN(C)C)C1c1ccc(Cl)cc1,321.10114,[M-H]-,20.0,test,CC(=O)C1=C(O)C(=O)N(CCN(C)C)C1c1ccc(Cl)cc1 +518627,CC(=O)C1=C(O)C(=O)N(CCN(C)C)C1c1ccc(Cl)cc1,321.10114,[M-H]-,20.0,test,CC(=O)C1=C(O)C(=O)N(CCN(C)C)C1c1ccc(Cl)cc1 +518628,CC(=O)C1=C(O)C(=O)N(CCN(C)C)C1c1ccc(Cl)cc1,321.10114,[M-H]-,45.0,test,CC(=O)C1=C(O)C(=O)N(CCN(C)C)C1c1ccc(Cl)cc1 +518629,CC(=O)C1=C(O)C(=O)N(CCN(C)C)C1c1ccc(Cl)cc1,321.10114,[M-H]-,60.0,test,CC(=O)C1=C(O)C(=O)N(CCN(C)C)C1c1ccc(Cl)cc1 +518630,CC(=O)C1=C(O)C(=O)N(CCN(C)C)C1c1ccc(Cl)cc1,321.10114,[M-H]-,20.0,test,CC(=O)C1=C(O)C(=O)N(CCN(C)C)C1c1ccc(Cl)cc1 +518631,CC(=O)C1=C(O)C(=O)N(CCN(C)C)C1c1ccc(Cl)cc1,321.10114,[M-H]-,20.0,test,CC(=O)C1=C(O)C(=O)N(CCN(C)C)C1c1ccc(Cl)cc1 +518632,CC(=O)C1=C(O)C(=O)N(CCN(C)C)C1c1ccc(Cl)cc1,321.10114,[M-H]-,45.0,test,CC(=O)C1=C(O)C(=O)N(CCN(C)C)C1c1ccc(Cl)cc1 +518633,CC(=O)C1=C(O)C(=O)N(CCN(C)C)C1c1ccc(Cl)cc1,321.10114,[M-H]-,60.0,test,CC(=O)C1=C(O)C(=O)N(CCN(C)C)C1c1ccc(Cl)cc1 +518634,CC(=O)C1=C(O)C(=O)N(CCN(C)C)C1c1ccc(Cl)cc1,323.1157,[M+H]+,20.0,test,CC(=O)C1=C(O)C(=O)N(CCN(C)C)C1c1ccc(Cl)cc1 +518635,CC(=O)C1=C(O)C(=O)N(CCN(C)C)C1c1ccc(Cl)cc1,323.1157,[M+H]+,20.0,test,CC(=O)C1=C(O)C(=O)N(CCN(C)C)C1c1ccc(Cl)cc1 +518636,CC(=O)C1=C(O)C(=O)N(CCN(C)C)C1c1ccc(Cl)cc1,323.1157,[M+H]+,60.0,test,CC(=O)C1=C(O)C(=O)N(CCN(C)C)C1c1ccc(Cl)cc1 +518637,CC(=O)C1=C(O)C(=O)N(CCN(C)C)C1c1ccc(Cl)cc1,323.1157,[M+H]+,30.0,test,CC(=O)C1=C(O)C(=O)N(CCN(C)C)C1c1ccc(Cl)cc1 +518638,CC(=O)C1=C(O)C(=O)N(CCN(C)C)C1c1ccc(Cl)cc1,323.1157,[M+H]+,20.0,test,CC(=O)C1=C(O)C(=O)N(CCN(C)C)C1c1ccc(Cl)cc1 +518639,COC(=O)c1c(NCCC(C)C)c2cccc(Cl)c2[nH]c1=O,323.1157,[M+H]+,20.0,test,COC(=O)c1c(NCCC(C)C)c2cccc(Cl)c2[nH]c1=O +518640,COC(=O)c1c(NCCC(C)C)c2cccc(Cl)c2[nH]c1=O,323.1157,[M+H]+,20.0,test,COC(=O)c1c(NCCC(C)C)c2cccc(Cl)c2[nH]c1=O +518641,COC(=O)c1c(NCCC(C)C)c2cccc(Cl)c2[nH]c1=O,323.1157,[M+H]+,60.0,test,COC(=O)c1c(NCCC(C)C)c2cccc(Cl)c2[nH]c1=O +518642,COC(=O)c1c(NCCC(C)C)c2cccc(Cl)c2[nH]c1=O,323.1157,[M+H]+,30.0,test,COC(=O)c1c(NCCC(C)C)c2cccc(Cl)c2[nH]c1=O +518643,COC(=O)c1c(NCCC(C)C)c2cccc(Cl)c2[nH]c1=O,323.1157,[M+H]+,20.0,test,COC(=O)c1c(NCCC(C)C)c2cccc(Cl)c2[nH]c1=O +518644,COC(=O)c1c(NCCC(C)C)c2cccc(Cl)c2[nH]c1=O,323.1157,[M+H]+,20.0,test,COC(=O)c1c(NCCC(C)C)c2cccc(Cl)c2[nH]c1=O +518645,COC(=O)c1c(NCCC(C)C)c2cccc(Cl)c2[nH]c1=O,323.1157,[M+H]+,30.0,test,COC(=O)c1c(NCCC(C)C)c2cccc(Cl)c2[nH]c1=O +518646,COC(=O)c1c(NCCC(C)C)c2cccc(Cl)c2[nH]c1=O,323.1157,[M+H]+,60.0,test,COC(=O)c1c(NCCC(C)C)c2cccc(Cl)c2[nH]c1=O +518647,O=C(C1CCCC1)N1CCN=C1SCc1ccc(Cl)cc1,323.09794,[M+H]+,20.0,test,O=C(C1CCCC1)N1CCN=C1SCc1ccc(Cl)cc1 +518648,O=C(C1CCCC1)N1CCN=C1SCc1ccc(Cl)cc1,323.09794,[M+H]+,20.0,test,O=C(C1CCCC1)N1CCN=C1SCc1ccc(Cl)cc1 +518649,O=C(C1CCCC1)N1CCN=C1SCc1ccc(Cl)cc1,323.09794,[M+H]+,60.0,test,O=C(C1CCCC1)N1CCN=C1SCc1ccc(Cl)cc1 +518650,O=C(C1CCCC1)N1CCN=C1SCc1ccc(Cl)cc1,323.09794,[M+H]+,30.0,test,O=C(C1CCCC1)N1CCN=C1SCc1ccc(Cl)cc1 +518651,O=C(C1CCCC1)N1CCN=C1SCc1ccc(Cl)cc1,323.09794,[M+H]+,20.0,test,O=C(C1CCCC1)N1CCN=C1SCc1ccc(Cl)cc1 +518652,O=C(C1CCCC1)N1CCN=C1SCc1ccc(Cl)cc1,323.09794,[M+H]+,20.0,test,O=C(C1CCCC1)N1CCN=C1SCc1ccc(Cl)cc1 +518653,O=C(C1CCCC1)N1CCN=C1SCc1ccc(Cl)cc1,323.09794,[M+H]+,30.0,test,O=C(C1CCCC1)N1CCN=C1SCc1ccc(Cl)cc1 +518654,O=C(C1CCCC1)N1CCN=C1SCc1ccc(Cl)cc1,323.09794,[M+H]+,60.0,test,O=C(C1CCCC1)N1CCN=C1SCc1ccc(Cl)cc1 +518655,Clc1cnc(N2CCC(N3CCc4sccc4C3)CC2)nc1,335.10917,[M+H]+,20.0,test,Clc1cnc(N2CCC(N3CCc4sccc4C3)CC2)nc1 +518656,Clc1cnc(N2CCC(N3CCc4sccc4C3)CC2)nc1,335.10917,[M+H]+,20.0,test,Clc1cnc(N2CCC(N3CCc4sccc4C3)CC2)nc1 +518657,Clc1cnc(N2CCC(N3CCc4sccc4C3)CC2)nc1,335.10917,[M+H]+,60.0,test,Clc1cnc(N2CCC(N3CCc4sccc4C3)CC2)nc1 +518658,Clc1cnc(N2CCC(N3CCc4sccc4C3)CC2)nc1,335.10917,[M+H]+,30.0,test,Clc1cnc(N2CCC(N3CCc4sccc4C3)CC2)nc1 +518659,Clc1cnc(N2CCC(N3CCc4sccc4C3)CC2)nc1,335.10917,[M+H]+,20.0,test,Clc1cnc(N2CCC(N3CCc4sccc4C3)CC2)nc1 +518660,Clc1cnc(N2CCC(N3CCc4sccc4C3)CC2)nc1,335.10917,[M+H]+,30.0,test,Clc1cnc(N2CCC(N3CCc4sccc4C3)CC2)nc1 +518661,Clc1cnc(N2CCC(N3CCc4sccc4C3)CC2)nc1,335.10917,[M+H]+,60.0,test,Clc1cnc(N2CCC(N3CCc4sccc4C3)CC2)nc1 +518662,Clc1cnc(N2CCC(N3CCc4sccc4C3)CC2)nc1,335.10917,[M+H]+,20.0,test,Clc1cnc(N2CCC(N3CCc4sccc4C3)CC2)nc1 +518663,O=C(NC1(CCO)CCOCC1)c1c2nc(C(F)F)[nH]c2ccc1,338.13217,[M-H]-,20.0,test,O=C(NC1(CCO)CCOCC1)c1cccc2[nH]c(C(F)F)nc12 +518664,O=C(NC1(CCO)CCOCC1)c1c2nc(C(F)F)[nH]c2ccc1,338.13217,[M-H]-,20.0,test,O=C(NC1(CCO)CCOCC1)c1cccc2[nH]c(C(F)F)nc12 +518665,O=C(NC1(CCO)CCOCC1)c1c2nc(C(F)F)[nH]c2ccc1,338.13217,[M-H]-,60.0,test,O=C(NC1(CCO)CCOCC1)c1cccc2[nH]c(C(F)F)nc12 +518666,O=C(NC1(CCO)CCOCC1)c1c2nc(C(F)F)[nH]c2ccc1,338.13217,[M-H]-,20.0,test,O=C(NC1(CCO)CCOCC1)c1cccc2[nH]c(C(F)F)nc12 +518667,O=C(NC1(CCO)CCOCC1)c1c2nc(C(F)F)[nH]c2ccc1,338.13217,[M-H]-,60.0,test,O=C(NC1(CCO)CCOCC1)c1cccc2[nH]c(C(F)F)nc12 +518668,O=C(NC1(CCO)CCOCC1)c1c2nc(C(F)F)[nH]c2ccc1,338.13217,[M-H]-,20.0,test,O=C(NC1(CCO)CCOCC1)c1cccc2[nH]c(C(F)F)nc12 +518669,O=C(NC1(CCO)CCOCC1)c1c2nc(C(F)F)[nH]c2ccc1,340.14672,[M+H]+,20.0,test,O=C(NC1(CCO)CCOCC1)c1cccc2[nH]c(C(F)F)nc12 +518670,O=C(NC1(CCO)CCOCC1)c1c2nc(C(F)F)[nH]c2ccc1,340.14672,[M+H]+,20.0,test,O=C(NC1(CCO)CCOCC1)c1cccc2[nH]c(C(F)F)nc12 +518671,O=C(NC1(CCO)CCOCC1)c1c2nc(C(F)F)[nH]c2ccc1,340.14672,[M+H]+,30.0,test,O=C(NC1(CCO)CCOCC1)c1cccc2[nH]c(C(F)F)nc12 +518672,O=C(NC1(CCO)CCOCC1)c1c2nc(C(F)F)[nH]c2ccc1,340.14672,[M+H]+,60.0,test,O=C(NC1(CCO)CCOCC1)c1cccc2[nH]c(C(F)F)nc12 +518673,O=C(NC1(CCO)CCOCC1)c1c2nc(C(F)F)[nH]c2ccc1,340.14672,[M+H]+,15.0,test,O=C(NC1(CCO)CCOCC1)c1cccc2[nH]c(C(F)F)nc12 +518674,O=C(NC1(CCO)CCOCC1)c1c2nc(C(F)F)[nH]c2ccc1,340.14672,[M+H]+,20.0,test,O=C(NC1(CCO)CCOCC1)c1cccc2[nH]c(C(F)F)nc12 +518675,O=C(NC1(CCO)CCOCC1)c1c2nc(C(F)F)[nH]c2ccc1,340.14672,[M+H]+,60.0,test,O=C(NC1(CCO)CCOCC1)c1cccc2[nH]c(C(F)F)nc12 +518676,O=C(NC1(CCO)CCOCC1)c1c2nc(C(F)F)[nH]c2ccc1,340.14672,[M+H]+,20.0,test,O=C(NC1(CCO)CCOCC1)c1cccc2[nH]c(C(F)F)nc12 +518677,O=S(=O)(Cc1cc(F)ccc1F)Nc1cnn(CC2CCCCO2)c1,370.10424,[M-H]-,20.0,test,O=S(=O)(Cc1cc(F)ccc1F)Nc1cnn(CC2CCCCO2)c1 +518678,O=S(=O)(Cc1cc(F)ccc1F)Nc1cnn(CC2CCCCO2)c1,370.10424,[M-H]-,20.0,test,O=S(=O)(Cc1cc(F)ccc1F)Nc1cnn(CC2CCCCO2)c1 +518679,O=S(=O)(Cc1cc(F)ccc1F)Nc1cnn(CC2CCCCO2)c1,370.10424,[M-H]-,45.0,test,O=S(=O)(Cc1cc(F)ccc1F)Nc1cnn(CC2CCCCO2)c1 +518680,O=S(=O)(Cc1cc(F)ccc1F)Nc1cnn(CC2CCCCO2)c1,370.10424,[M-H]-,60.0,test,O=S(=O)(Cc1cc(F)ccc1F)Nc1cnn(CC2CCCCO2)c1 +518681,O=S(=O)(Cc1cc(F)ccc1F)Nc1cnn(CC2CCCCO2)c1,370.10424,[M-H]-,20.0,test,O=S(=O)(Cc1cc(F)ccc1F)Nc1cnn(CC2CCCCO2)c1 +518682,O=S(=O)(Cc1cc(F)ccc1F)Nc1cnn(CC2CCCCO2)c1,370.10424,[M-H]-,45.0,test,O=S(=O)(Cc1cc(F)ccc1F)Nc1cnn(CC2CCCCO2)c1 +518683,O=S(=O)(Cc1cc(F)ccc1F)Nc1cnn(CC2CCCCO2)c1,370.10424,[M-H]-,60.0,test,O=S(=O)(Cc1cc(F)ccc1F)Nc1cnn(CC2CCCCO2)c1 +518684,O=S(=O)(Cc1cc(F)ccc1F)Nc1cnn(CC2CCCCO2)c1,370.10424,[M-H]-,20.0,test,O=S(=O)(Cc1cc(F)ccc1F)Nc1cnn(CC2CCCCO2)c1 +518685,O=S(=O)(Cc1cc(F)ccc1F)Nc1cnn(CC2CCCCO2)c1,372.11879,[M+H]+,20.0,test,O=S(=O)(Cc1cc(F)ccc1F)Nc1cnn(CC2CCCCO2)c1 +518686,O=S(=O)(Cc1cc(F)ccc1F)Nc1cnn(CC2CCCCO2)c1,372.11879,[M+H]+,20.0,test,O=S(=O)(Cc1cc(F)ccc1F)Nc1cnn(CC2CCCCO2)c1 +518687,O=S(=O)(Cc1cc(F)ccc1F)Nc1cnn(CC2CCCCO2)c1,372.11879,[M+H]+,45.0,test,O=S(=O)(Cc1cc(F)ccc1F)Nc1cnn(CC2CCCCO2)c1 +518688,O=S(=O)(Cc1cc(F)ccc1F)Nc1cnn(CC2CCCCO2)c1,372.11879,[M+H]+,60.0,test,O=S(=O)(Cc1cc(F)ccc1F)Nc1cnn(CC2CCCCO2)c1 +518689,O=S(=O)(Cc1cc(F)ccc1F)Nc1cnn(CC2CCCCO2)c1,372.11879,[M+H]+,20.0,test,O=S(=O)(Cc1cc(F)ccc1F)Nc1cnn(CC2CCCCO2)c1 +518690,O=S(=O)(Cc1cc(F)ccc1F)Nc1cnn(CC2CCCCO2)c1,372.11879,[M+H]+,45.0,test,O=S(=O)(Cc1cc(F)ccc1F)Nc1cnn(CC2CCCCO2)c1 +518691,O=S(=O)(Cc1cc(F)ccc1F)Nc1cnn(CC2CCCCO2)c1,372.11879,[M+H]+,20.0,test,O=S(=O)(Cc1cc(F)ccc1F)Nc1cnn(CC2CCCCO2)c1 +518692,O=S(=O)(Cc1cc(F)ccc1F)Nc1cnn(CC2CCCCO2)c1,372.11879,[M+H]+,60.0,test,O=S(=O)(Cc1cc(F)ccc1F)Nc1cnn(CC2CCCCO2)c1 +518693,FC(F)c1nnc2ccc(N3CC4(CCOCC4)C3C3CC3)nn12,336.16304,[M+H]+,20.0,test,FC(F)c1nnc2ccc(N3CC4(CCOCC4)C3C3CC3)nn12 +518694,FC(F)c1nnc2ccc(N3CC4(CCOCC4)C3C3CC3)nn12,336.16304,[M+H]+,20.0,test,FC(F)c1nnc2ccc(N3CC4(CCOCC4)C3C3CC3)nn12 +518695,FC(F)c1nnc2ccc(N3CC4(CCOCC4)C3C3CC3)nn12,336.16304,[M+H]+,60.0,test,FC(F)c1nnc2ccc(N3CC4(CCOCC4)C3C3CC3)nn12 +518696,FC(F)c1nnc2ccc(N3CC4(CCOCC4)C3C3CC3)nn12,336.16304,[M+H]+,30.0,test,FC(F)c1nnc2ccc(N3CC4(CCOCC4)C3C3CC3)nn12 +518697,FC(F)c1nnc2ccc(N3CC4(CCOCC4)C3C3CC3)nn12,336.16304,[M+H]+,20.0,test,FC(F)c1nnc2ccc(N3CC4(CCOCC4)C3C3CC3)nn12 +518698,FC(F)c1nnc2ccc(N3CC4(CCOCC4)C3C3CC3)nn12,336.16304,[M+H]+,60.0,test,FC(F)c1nnc2ccc(N3CC4(CCOCC4)C3C3CC3)nn12 +518699,FC(F)c1nnc2ccc(N3CC4(CCOCC4)C3C3CC3)nn12,336.16304,[M+H]+,30.0,test,FC(F)c1nnc2ccc(N3CC4(CCOCC4)C3C3CC3)nn12 +518700,FC(F)c1nnc2ccc(N3CC4(CCOCC4)C3C3CC3)nn12,336.16304,[M+H]+,20.0,test,FC(F)c1nnc2ccc(N3CC4(CCOCC4)C3C3CC3)nn12 +518701,O=C(Nc1cn(Cc2ccccc2)nn1)N1CCCCC1C(F)F,336.16304,[M+H]+,20.0,test,O=C(Nc1cn(Cc2ccccc2)nn1)N1CCCCC1C(F)F +518702,O=C(Nc1cn(Cc2ccccc2)nn1)N1CCCCC1C(F)F,336.16304,[M+H]+,20.0,test,O=C(Nc1cn(Cc2ccccc2)nn1)N1CCCCC1C(F)F +518703,O=C(Nc1cn(Cc2ccccc2)nn1)N1CCCCC1C(F)F,336.16304,[M+H]+,60.0,test,O=C(Nc1cn(Cc2ccccc2)nn1)N1CCCCC1C(F)F +518704,O=C(Nc1cn(Cc2ccccc2)nn1)N1CCCCC1C(F)F,336.16304,[M+H]+,30.0,test,O=C(Nc1cn(Cc2ccccc2)nn1)N1CCCCC1C(F)F +518705,O=C(Nc1cn(Cc2ccccc2)nn1)N1CCCCC1C(F)F,336.16304,[M+H]+,20.0,test,O=C(Nc1cn(Cc2ccccc2)nn1)N1CCCCC1C(F)F +518706,O=C(Nc1cn(Cc2ccccc2)nn1)N1CCCCC1C(F)F,336.16304,[M+H]+,60.0,test,O=C(Nc1cn(Cc2ccccc2)nn1)N1CCCCC1C(F)F +518707,O=C(Nc1cn(Cc2ccccc2)nn1)N1CCCCC1C(F)F,336.16304,[M+H]+,30.0,test,O=C(Nc1cn(Cc2ccccc2)nn1)N1CCCCC1C(F)F +518708,O=C(Nc1cn(Cc2ccccc2)nn1)N1CCCCC1C(F)F,336.16304,[M+H]+,20.0,test,O=C(Nc1cn(Cc2ccccc2)nn1)N1CCCCC1C(F)F +518709,Cc1cnc(C2CCN(C(=O)c3cn(CC(F)(F)F)nc3C)CC2)s1,373.13044,[M+H]+,20.0,test,Cc1cnc(C2CCN(C(=O)c3cn(CC(F)(F)F)nc3C)CC2)s1 +518710,Cc1cnc(C2CCN(C(=O)c3cn(CC(F)(F)F)nc3C)CC2)s1,373.13044,[M+H]+,20.0,test,Cc1cnc(C2CCN(C(=O)c3cn(CC(F)(F)F)nc3C)CC2)s1 +518711,Cc1cnc(C2CCN(C(=O)c3cn(CC(F)(F)F)nc3C)CC2)s1,373.13044,[M+H]+,60.0,test,Cc1cnc(C2CCN(C(=O)c3cn(CC(F)(F)F)nc3C)CC2)s1 +518712,Cc1cnc(C2CCN(C(=O)c3cn(CC(F)(F)F)nc3C)CC2)s1,373.13044,[M+H]+,30.0,test,Cc1cnc(C2CCN(C(=O)c3cn(CC(F)(F)F)nc3C)CC2)s1 +518713,Cc1cnc(C2CCN(C(=O)c3cn(CC(F)(F)F)nc3C)CC2)s1,373.13044,[M+H]+,20.0,test,Cc1cnc(C2CCN(C(=O)c3cn(CC(F)(F)F)nc3C)CC2)s1 +518714,Cc1cnc(C2CCN(C(=O)c3cn(CC(F)(F)F)nc3C)CC2)s1,373.13044,[M+H]+,60.0,test,Cc1cnc(C2CCN(C(=O)c3cn(CC(F)(F)F)nc3C)CC2)s1 +518715,Cc1cnc(C2CCN(C(=O)c3cn(CC(F)(F)F)nc3C)CC2)s1,373.13044,[M+H]+,30.0,test,Cc1cnc(C2CCN(C(=O)c3cn(CC(F)(F)F)nc3C)CC2)s1 +518716,Cc1cnc(C2CCN(C(=O)c3cn(CC(F)(F)F)nc3C)CC2)s1,373.13044,[M+H]+,20.0,test,Cc1cnc(C2CCN(C(=O)c3cn(CC(F)(F)F)nc3C)CC2)s1 +518717,Cn1nccc1-c1nnc(N2CCC(C(=O)NCC(F)(F)F)CC2)cc1,367.14997,[M-H]-,20.0,test,Cn1nccc1-c1ccc(N2CCC(C(=O)NCC(F)(F)F)CC2)nn1 +518718,Cn1nccc1-c1nnc(N2CCC(C(=O)NCC(F)(F)F)CC2)cc1,367.14997,[M-H]-,20.0,test,Cn1nccc1-c1ccc(N2CCC(C(=O)NCC(F)(F)F)CC2)nn1 +518719,Cn1nccc1-c1nnc(N2CCC(C(=O)NCC(F)(F)F)CC2)cc1,367.14997,[M-H]-,60.0,test,Cn1nccc1-c1ccc(N2CCC(C(=O)NCC(F)(F)F)CC2)nn1 +518720,Cn1nccc1-c1nnc(N2CCC(C(=O)NCC(F)(F)F)CC2)cc1,367.14997,[M-H]-,30.0,test,Cn1nccc1-c1ccc(N2CCC(C(=O)NCC(F)(F)F)CC2)nn1 +518721,Cn1nccc1-c1nnc(N2CCC(C(=O)NCC(F)(F)F)CC2)cc1,367.14997,[M-H]-,20.0,test,Cn1nccc1-c1ccc(N2CCC(C(=O)NCC(F)(F)F)CC2)nn1 +518722,Cn1nccc1-c1nnc(N2CCC(C(=O)NCC(F)(F)F)CC2)cc1,367.14997,[M-H]-,60.0,test,Cn1nccc1-c1ccc(N2CCC(C(=O)NCC(F)(F)F)CC2)nn1 +518723,Cn1nccc1-c1nnc(N2CCC(C(=O)NCC(F)(F)F)CC2)cc1,367.14997,[M-H]-,30.0,test,Cn1nccc1-c1ccc(N2CCC(C(=O)NCC(F)(F)F)CC2)nn1 +518724,Cn1nccc1-c1nnc(N2CCC(C(=O)NCC(F)(F)F)CC2)cc1,367.14997,[M-H]-,20.0,test,Cn1nccc1-c1ccc(N2CCC(C(=O)NCC(F)(F)F)CC2)nn1 +518725,Cn1nccc1-c1nnc(N2CCC(C(=O)NCC(F)(F)F)CC2)cc1,403.12664,[M+Cl]-,20.0,test,Cn1nccc1-c1ccc(N2CCC(C(=O)NCC(F)(F)F)CC2)nn1 +518726,Cn1nccc1-c1nnc(N2CCC(C(=O)NCC(F)(F)F)CC2)cc1,403.12664,[M+Cl]-,20.0,test,Cn1nccc1-c1ccc(N2CCC(C(=O)NCC(F)(F)F)CC2)nn1 +518727,Cn1nccc1-c1nnc(N2CCC(C(=O)NCC(F)(F)F)CC2)cc1,403.12664,[M+Cl]-,60.0,test,Cn1nccc1-c1ccc(N2CCC(C(=O)NCC(F)(F)F)CC2)nn1 +518728,Cn1nccc1-c1nnc(N2CCC(C(=O)NCC(F)(F)F)CC2)cc1,403.12664,[M+Cl]-,15.0,test,Cn1nccc1-c1ccc(N2CCC(C(=O)NCC(F)(F)F)CC2)nn1 +518729,Cn1nccc1-c1nnc(N2CCC(C(=O)NCC(F)(F)F)CC2)cc1,413.15545,[M+FA]-,20.0,test,Cn1nccc1-c1ccc(N2CCC(C(=O)NCC(F)(F)F)CC2)nn1 +518730,Cn1nccc1-c1nnc(N2CCC(C(=O)NCC(F)(F)F)CC2)cc1,413.15545,[M+FA]-,20.0,test,Cn1nccc1-c1ccc(N2CCC(C(=O)NCC(F)(F)F)CC2)nn1 +518731,Cn1nccc1-c1nnc(N2CCC(C(=O)NCC(F)(F)F)CC2)cc1,413.15545,[M+FA]-,60.0,test,Cn1nccc1-c1ccc(N2CCC(C(=O)NCC(F)(F)F)CC2)nn1 +518732,Cn1nccc1-c1nnc(N2CCC(C(=O)NCC(F)(F)F)CC2)cc1,413.15545,[M+FA]-,15.0,test,Cn1nccc1-c1ccc(N2CCC(C(=O)NCC(F)(F)F)CC2)nn1 +518733,Cn1nccc1-c1nnc(N2CCC(C(=O)NCC(F)(F)F)CC2)cc1,413.15545,[M+FA]-,20.0,test,Cn1nccc1-c1ccc(N2CCC(C(=O)NCC(F)(F)F)CC2)nn1 +518734,Cn1nccc1-c1nnc(N2CCC(C(=O)NCC(F)(F)F)CC2)cc1,369.16452,[M+H]+,20.0,test,Cn1nccc1-c1ccc(N2CCC(C(=O)NCC(F)(F)F)CC2)nn1 +518735,Cn1nccc1-c1nnc(N2CCC(C(=O)NCC(F)(F)F)CC2)cc1,369.16452,[M+H]+,20.0,test,Cn1nccc1-c1ccc(N2CCC(C(=O)NCC(F)(F)F)CC2)nn1 +518736,Cn1nccc1-c1nnc(N2CCC(C(=O)NCC(F)(F)F)CC2)cc1,369.16452,[M+H]+,60.0,test,Cn1nccc1-c1ccc(N2CCC(C(=O)NCC(F)(F)F)CC2)nn1 +518737,Cn1nccc1-c1nnc(N2CCC(C(=O)NCC(F)(F)F)CC2)cc1,369.16452,[M+H]+,20.0,test,Cn1nccc1-c1ccc(N2CCC(C(=O)NCC(F)(F)F)CC2)nn1 +518738,Cn1nccc1-c1nnc(N2CCC(C(=O)NCC(F)(F)F)CC2)cc1,369.16452,[M+H]+,45.0,test,Cn1nccc1-c1ccc(N2CCC(C(=O)NCC(F)(F)F)CC2)nn1 +518739,Cn1nccc1-c1nnc(N2CCC(C(=O)NCC(F)(F)F)CC2)cc1,369.16452,[M+H]+,60.0,test,Cn1nccc1-c1ccc(N2CCC(C(=O)NCC(F)(F)F)CC2)nn1 +518740,Cn1nccc1-c1nnc(N2CCC(C(=O)NCC(F)(F)F)CC2)cc1,369.16452,[M+H]+,20.0,test,Cn1nccc1-c1ccc(N2CCC(C(=O)NCC(F)(F)F)CC2)nn1 +518741,Cn1nccc1-c1nnc(N2CCC(C(=O)NCC(F)(F)F)CC2)cc1,369.16452,[M+H]+,45.0,test,Cn1nccc1-c1ccc(N2CCC(C(=O)NCC(F)(F)F)CC2)nn1 +518742,CCc1nnc(NC(=O)NC2(c3ccc(F)cc3)CCOCC2)s1,349.114,[M-H]-,20.0,test,CCc1nnc(NC(=O)NC2(c3ccc(F)cc3)CCOCC2)s1 +518743,CCc1nnc(NC(=O)NC2(c3ccc(F)cc3)CCOCC2)s1,349.114,[M-H]-,20.0,test,CCc1nnc(NC(=O)NC2(c3ccc(F)cc3)CCOCC2)s1 +518744,CCc1nnc(NC(=O)NC2(c3ccc(F)cc3)CCOCC2)s1,349.114,[M-H]-,60.0,test,CCc1nnc(NC(=O)NC2(c3ccc(F)cc3)CCOCC2)s1 +518745,CCc1nnc(NC(=O)NC2(c3ccc(F)cc3)CCOCC2)s1,349.114,[M-H]-,30.0,test,CCc1nnc(NC(=O)NC2(c3ccc(F)cc3)CCOCC2)s1 +518746,CCc1nnc(NC(=O)NC2(c3ccc(F)cc3)CCOCC2)s1,349.114,[M-H]-,20.0,test,CCc1nnc(NC(=O)NC2(c3ccc(F)cc3)CCOCC2)s1 +518747,CCc1nnc(NC(=O)NC2(c3ccc(F)cc3)CCOCC2)s1,349.114,[M-H]-,60.0,test,CCc1nnc(NC(=O)NC2(c3ccc(F)cc3)CCOCC2)s1 +518748,CCc1nnc(NC(=O)NC2(c3ccc(F)cc3)CCOCC2)s1,349.114,[M-H]-,30.0,test,CCc1nnc(NC(=O)NC2(c3ccc(F)cc3)CCOCC2)s1 +518749,CCc1nnc(NC(=O)NC2(c3ccc(F)cc3)CCOCC2)s1,349.114,[M-H]-,20.0,test,CCc1nnc(NC(=O)NC2(c3ccc(F)cc3)CCOCC2)s1 +518750,CCc1nnc(NC(=O)NC2(c3ccc(F)cc3)CCOCC2)s1,385.09068,[M+Cl]-,20.0,test,CCc1nnc(NC(=O)NC2(c3ccc(F)cc3)CCOCC2)s1 +518751,CCc1nnc(NC(=O)NC2(c3ccc(F)cc3)CCOCC2)s1,385.09068,[M+Cl]-,20.0,test,CCc1nnc(NC(=O)NC2(c3ccc(F)cc3)CCOCC2)s1 +518752,CCc1nnc(NC(=O)NC2(c3ccc(F)cc3)CCOCC2)s1,385.09068,[M+Cl]-,60.0,test,CCc1nnc(NC(=O)NC2(c3ccc(F)cc3)CCOCC2)s1 +518753,CCc1nnc(NC(=O)NC2(c3ccc(F)cc3)CCOCC2)s1,385.09068,[M+Cl]-,15.0,test,CCc1nnc(NC(=O)NC2(c3ccc(F)cc3)CCOCC2)s1 +518754,CCc1nnc(NC(=O)NC2(c3ccc(F)cc3)CCOCC2)s1,385.09068,[M+Cl]-,20.0,test,CCc1nnc(NC(=O)NC2(c3ccc(F)cc3)CCOCC2)s1 +518755,CCc1nnc(NC(=O)NC2(c3ccc(F)cc3)CCOCC2)s1,351.12855,[M+H]+,20.0,test,CCc1nnc(NC(=O)NC2(c3ccc(F)cc3)CCOCC2)s1 +518756,CCc1nnc(NC(=O)NC2(c3ccc(F)cc3)CCOCC2)s1,351.12855,[M+H]+,20.0,test,CCc1nnc(NC(=O)NC2(c3ccc(F)cc3)CCOCC2)s1 +518757,CCc1nnc(NC(=O)NC2(c3ccc(F)cc3)CCOCC2)s1,351.12855,[M+H]+,60.0,test,CCc1nnc(NC(=O)NC2(c3ccc(F)cc3)CCOCC2)s1 +518758,CCc1nnc(NC(=O)NC2(c3ccc(F)cc3)CCOCC2)s1,351.12855,[M+H]+,30.0,test,CCc1nnc(NC(=O)NC2(c3ccc(F)cc3)CCOCC2)s1 +518759,CCc1nnc(NC(=O)NC2(c3ccc(F)cc3)CCOCC2)s1,351.12855,[M+H]+,20.0,test,CCc1nnc(NC(=O)NC2(c3ccc(F)cc3)CCOCC2)s1 +518760,CN(C)c1ccc(C=Cc2cccc[n+]2C)cc1,239.15428,[M]+,20.0,test,CN(C)c1ccc(C=Cc2cccc[n+]2C)cc1 +518761,CN(C)c1ccc(C=Cc2cccc[n+]2C)cc1,239.15428,[M]+,20.0,test,CN(C)c1ccc(C=Cc2cccc[n+]2C)cc1 +518762,CN(C)c1ccc(C=Cc2cccc[n+]2C)cc1,239.15428,[M]+,60.0,test,CN(C)c1ccc(C=Cc2cccc[n+]2C)cc1 +518763,CN(C)c1ccc(C=Cc2cccc[n+]2C)cc1,239.15428,[M]+,20.0,test,CN(C)c1ccc(C=Cc2cccc[n+]2C)cc1 +518764,CN(C)c1ccc(C=Cc2cccc[n+]2C)cc1,239.15428,[M]+,60.0,test,CN(C)c1ccc(C=Cc2cccc[n+]2C)cc1 +518765,CN(C)c1ccc(C=Cc2cccc[n+]2C)cc1,239.15428,[M]+,20.0,test,CN(C)c1ccc(C=Cc2cccc[n+]2C)cc1 +518766,O[C@H]1CC(Cn2cccn2)C[C@@H]1Nc1nccc(-n2ccnc2)n1,324.15783,[M-H]-,20.0,test,O[C@H]1CC(Cn2cccn2)C[C@@H]1Nc1nccc(-n2ccnc2)n1 +518767,O[C@H]1CC(Cn2cccn2)C[C@@H]1Nc1nccc(-n2ccnc2)n1,324.15783,[M-H]-,20.0,test,O[C@H]1CC(Cn2cccn2)C[C@@H]1Nc1nccc(-n2ccnc2)n1 +518768,O[C@H]1CC(Cn2cccn2)C[C@@H]1Nc1nccc(-n2ccnc2)n1,324.15783,[M-H]-,60.0,test,O[C@H]1CC(Cn2cccn2)C[C@@H]1Nc1nccc(-n2ccnc2)n1 +518769,O[C@H]1CC(Cn2cccn2)C[C@@H]1Nc1nccc(-n2ccnc2)n1,324.15783,[M-H]-,30.0,test,O[C@H]1CC(Cn2cccn2)C[C@@H]1Nc1nccc(-n2ccnc2)n1 +518770,O[C@H]1CC(Cn2cccn2)C[C@@H]1Nc1nccc(-n2ccnc2)n1,324.15783,[M-H]-,20.0,test,O[C@H]1CC(Cn2cccn2)C[C@@H]1Nc1nccc(-n2ccnc2)n1 +518771,CCn1cc(NC(=O)N2CCN(c3ncc(C#N)cc3)CC2)cn1,324.15783,[M-H]-,20.0,test,CCn1cc(NC(=O)N2CCN(c3ccc(C#N)cn3)CC2)cn1 +518772,CCn1cc(NC(=O)N2CCN(c3ncc(C#N)cc3)CC2)cn1,324.15783,[M-H]-,20.0,test,CCn1cc(NC(=O)N2CCN(c3ccc(C#N)cn3)CC2)cn1 +518773,CCn1cc(NC(=O)N2CCN(c3ncc(C#N)cc3)CC2)cn1,324.15783,[M-H]-,60.0,test,CCn1cc(NC(=O)N2CCN(c3ccc(C#N)cn3)CC2)cn1 +518774,CCn1cc(NC(=O)N2CCN(c3ncc(C#N)cc3)CC2)cn1,324.15783,[M-H]-,15.0,test,CCn1cc(NC(=O)N2CCN(c3ccc(C#N)cn3)CC2)cn1 +518775,CCn1cc(NC(=O)N2CCN(c3ncc(C#N)cc3)CC2)cn1,324.15783,[M-H]-,20.0,test,CCn1cc(NC(=O)N2CCN(c3ccc(C#N)cn3)CC2)cn1 +518776,CCn1cc(NC(=O)N2CCN(c3ncc(C#N)cc3)CC2)cn1,324.15783,[M-H]-,60.0,test,CCn1cc(NC(=O)N2CCN(c3ccc(C#N)cn3)CC2)cn1 +518777,CCn1cc(NC(=O)N2CCN(c3ncc(C#N)cc3)CC2)cn1,324.15783,[M-H]-,15.0,test,CCn1cc(NC(=O)N2CCN(c3ccc(C#N)cn3)CC2)cn1 +518778,CCn1cc(NC(=O)N2CCN(c3ncc(C#N)cc3)CC2)cn1,324.15783,[M-H]-,20.0,test,CCn1cc(NC(=O)N2CCN(c3ccc(C#N)cn3)CC2)cn1 +518779,CCn1cc(NC(=O)N2CCN(c3ncc(C#N)cc3)CC2)cn1,360.13451,[M+Cl]-,20.0,test,CCn1cc(NC(=O)N2CCN(c3ccc(C#N)cn3)CC2)cn1 +518780,CCn1cc(NC(=O)N2CCN(c3ncc(C#N)cc3)CC2)cn1,360.13451,[M+Cl]-,20.0,test,CCn1cc(NC(=O)N2CCN(c3ccc(C#N)cn3)CC2)cn1 +518781,CCn1cc(NC(=O)N2CCN(c3ncc(C#N)cc3)CC2)cn1,360.13451,[M+Cl]-,15.0,test,CCn1cc(NC(=O)N2CCN(c3ccc(C#N)cn3)CC2)cn1 +518782,CCn1cc(NC(=O)N2CCN(c3ncc(C#N)cc3)CC2)cn1,360.13451,[M+Cl]-,60.0,test,CCn1cc(NC(=O)N2CCN(c3ccc(C#N)cn3)CC2)cn1 +518783,CCn1cc(NC(=O)N2CCN(c3ncc(C#N)cc3)CC2)cn1,360.13451,[M+Cl]-,20.0,test,CCn1cc(NC(=O)N2CCN(c3ccc(C#N)cn3)CC2)cn1 +518784,CCn1cc(NC(=O)N2CCN(c3ncc(C#N)cc3)CC2)cn1,370.16331,[M+FA]-,20.0,test,CCn1cc(NC(=O)N2CCN(c3ccc(C#N)cn3)CC2)cn1 +518785,CCn1cc(NC(=O)N2CCN(c3ncc(C#N)cc3)CC2)cn1,370.16331,[M+FA]-,20.0,test,CCn1cc(NC(=O)N2CCN(c3ccc(C#N)cn3)CC2)cn1 +518786,CCn1cc(NC(=O)N2CCN(c3ncc(C#N)cc3)CC2)cn1,370.16331,[M+FA]-,60.0,test,CCn1cc(NC(=O)N2CCN(c3ccc(C#N)cn3)CC2)cn1 +518787,CCn1cc(NC(=O)N2CCN(c3ncc(C#N)cc3)CC2)cn1,370.16331,[M+FA]-,15.0,test,CCn1cc(NC(=O)N2CCN(c3ccc(C#N)cn3)CC2)cn1 +518788,CCn1cc(NC(=O)N2CCN(c3ncc(C#N)cc3)CC2)cn1,370.16331,[M+FA]-,20.0,test,CCn1cc(NC(=O)N2CCN(c3ccc(C#N)cn3)CC2)cn1 +518789,Cn1c(C2C(C3CC3)CCN2c2ncnn3cccc23)n[nH]c1=O,326.17238,[M+H]+,20.0,test,Cn1c(C2C(C3CC3)CCN2c2ncnn3cccc23)n[nH]c1=O +518790,Cn1c(C2C(C3CC3)CCN2c2ncnn3cccc23)n[nH]c1=O,326.17238,[M+H]+,20.0,test,Cn1c(C2C(C3CC3)CCN2c2ncnn3cccc23)n[nH]c1=O +518791,Cn1c(C2C(C3CC3)CCN2c2ncnn3cccc23)n[nH]c1=O,326.17238,[M+H]+,60.0,test,Cn1c(C2C(C3CC3)CCN2c2ncnn3cccc23)n[nH]c1=O +518792,Cn1c(C2C(C3CC3)CCN2c2ncnn3cccc23)n[nH]c1=O,326.17238,[M+H]+,20.0,test,Cn1c(C2C(C3CC3)CCN2c2ncnn3cccc23)n[nH]c1=O +518793,Cn1c(C2C(C3CC3)CCN2c2ncnn3cccc23)n[nH]c1=O,326.17238,[M+H]+,45.0,test,Cn1c(C2C(C3CC3)CCN2c2ncnn3cccc23)n[nH]c1=O +518794,Cn1c(C2C(C3CC3)CCN2c2ncnn3cccc23)n[nH]c1=O,326.17238,[M+H]+,60.0,test,Cn1c(C2C(C3CC3)CCN2c2ncnn3cccc23)n[nH]c1=O +518795,Cn1c(C2C(C3CC3)CCN2c2ncnn3cccc23)n[nH]c1=O,326.17238,[M+H]+,20.0,test,Cn1c(C2C(C3CC3)CCN2c2ncnn3cccc23)n[nH]c1=O +518796,Cn1c(C2C(C3CC3)CCN2c2ncnn3cccc23)n[nH]c1=O,326.17238,[M+H]+,45.0,test,Cn1c(C2C(C3CC3)CCN2c2ncnn3cccc23)n[nH]c1=O +518797,CCn1cc(NC(=O)N2CCN(c3ncc(C#N)cc3)CC2)cn1,326.17238,[M+H]+,20.0,test,CCn1cc(NC(=O)N2CCN(c3ccc(C#N)cn3)CC2)cn1 +518798,CCn1cc(NC(=O)N2CCN(c3ncc(C#N)cc3)CC2)cn1,326.17238,[M+H]+,20.0,test,CCn1cc(NC(=O)N2CCN(c3ccc(C#N)cn3)CC2)cn1 +518799,CCn1cc(NC(=O)N2CCN(c3ncc(C#N)cc3)CC2)cn1,326.17238,[M+H]+,30.0,test,CCn1cc(NC(=O)N2CCN(c3ccc(C#N)cn3)CC2)cn1 +518800,CCn1cc(NC(=O)N2CCN(c3ncc(C#N)cc3)CC2)cn1,326.17238,[M+H]+,60.0,test,CCn1cc(NC(=O)N2CCN(c3ccc(C#N)cn3)CC2)cn1 +518801,CCn1cc(NC(=O)N2CCN(c3ncc(C#N)cc3)CC2)cn1,326.17238,[M+H]+,15.0,test,CCn1cc(NC(=O)N2CCN(c3ccc(C#N)cn3)CC2)cn1 +518802,CCn1cc(NC(=O)N2CCN(c3ncc(C#N)cc3)CC2)cn1,326.17238,[M+H]+,20.0,test,CCn1cc(NC(=O)N2CCN(c3ccc(C#N)cn3)CC2)cn1 +518803,CCn1cc(NC(=O)N2CCN(c3ncc(C#N)cc3)CC2)cn1,326.17238,[M+H]+,60.0,test,CCn1cc(NC(=O)N2CCN(c3ccc(C#N)cn3)CC2)cn1 +518804,CCn1cc(NC(=O)N2CCN(c3ncc(C#N)cc3)CC2)cn1,326.17238,[M+H]+,20.0,test,CCn1cc(NC(=O)N2CCN(c3ccc(C#N)cn3)CC2)cn1 +518805,O[C@H]1CC(Cn2cccn2)C[C@@H]1Nc1nccc(-n2ccnc2)n1,326.17238,[M+H]+,20.0,test,O[C@H]1CC(Cn2cccn2)C[C@@H]1Nc1nccc(-n2ccnc2)n1 +518806,O[C@H]1CC(Cn2cccn2)C[C@@H]1Nc1nccc(-n2ccnc2)n1,326.17238,[M+H]+,20.0,test,O[C@H]1CC(Cn2cccn2)C[C@@H]1Nc1nccc(-n2ccnc2)n1 +518807,O[C@H]1CC(Cn2cccn2)C[C@@H]1Nc1nccc(-n2ccnc2)n1,326.17238,[M+H]+,60.0,test,O[C@H]1CC(Cn2cccn2)C[C@@H]1Nc1nccc(-n2ccnc2)n1 +518808,O[C@H]1CC(Cn2cccn2)C[C@@H]1Nc1nccc(-n2ccnc2)n1,326.17238,[M+H]+,30.0,test,O[C@H]1CC(Cn2cccn2)C[C@@H]1Nc1nccc(-n2ccnc2)n1 +518809,O[C@H]1CC(Cn2cccn2)C[C@@H]1Nc1nccc(-n2ccnc2)n1,326.17238,[M+H]+,20.0,test,O[C@H]1CC(Cn2cccn2)C[C@@H]1Nc1nccc(-n2ccnc2)n1 +518810,O[C@H]1CC(Cn2cccn2)C[C@@H]1Nc1nccc(-n2ccnc2)n1,326.17238,[M+H]+,60.0,test,O[C@H]1CC(Cn2cccn2)C[C@@H]1Nc1nccc(-n2ccnc2)n1 +518811,O[C@H]1CC(Cn2cccn2)C[C@@H]1Nc1nccc(-n2ccnc2)n1,326.17238,[M+H]+,30.0,test,O[C@H]1CC(Cn2cccn2)C[C@@H]1Nc1nccc(-n2ccnc2)n1 +518812,O[C@H]1CC(Cn2cccn2)C[C@@H]1Nc1nccc(-n2ccnc2)n1,326.17238,[M+H]+,20.0,test,O[C@H]1CC(Cn2cccn2)C[C@@H]1Nc1nccc(-n2ccnc2)n1 +518813,Cn1nc(C2CCN(c3nccc(C#N)n3)CC2)n(C2CC2)c1=O,326.17238,[M+H]+,20.0,test,Cn1nc(C2CCN(c3nccc(C#N)n3)CC2)n(C2CC2)c1=O +518814,Cn1nc(C2CCN(c3nccc(C#N)n3)CC2)n(C2CC2)c1=O,326.17238,[M+H]+,20.0,test,Cn1nc(C2CCN(c3nccc(C#N)n3)CC2)n(C2CC2)c1=O +518815,Cn1nc(C2CCN(c3nccc(C#N)n3)CC2)n(C2CC2)c1=O,326.17238,[M+H]+,60.0,test,Cn1nc(C2CCN(c3nccc(C#N)n3)CC2)n(C2CC2)c1=O +518816,Cn1nc(C2CCN(c3nccc(C#N)n3)CC2)n(C2CC2)c1=O,326.17238,[M+H]+,30.0,test,Cn1nc(C2CCN(c3nccc(C#N)n3)CC2)n(C2CC2)c1=O +518817,Cn1nc(C2CCN(c3nccc(C#N)n3)CC2)n(C2CC2)c1=O,326.17238,[M+H]+,20.0,test,Cn1nc(C2CCN(c3nccc(C#N)n3)CC2)n(C2CC2)c1=O +518818,Cn1ncnc1CN1CCC(Cc2nc(-c3ccncc3)no2)C1,326.17238,[M+H]+,20.0,test,Cn1ncnc1CN1CCC(Cc2nc(-c3ccncc3)no2)C1 +518819,Cn1ncnc1CN1CCC(Cc2nc(-c3ccncc3)no2)C1,326.17238,[M+H]+,20.0,test,Cn1ncnc1CN1CCC(Cc2nc(-c3ccncc3)no2)C1 +518820,Cn1ncnc1CN1CCC(Cc2nc(-c3ccncc3)no2)C1,326.17238,[M+H]+,60.0,test,Cn1ncnc1CN1CCC(Cc2nc(-c3ccncc3)no2)C1 +518821,Cn1ncnc1CN1CCC(Cc2nc(-c3ccncc3)no2)C1,326.17238,[M+H]+,30.0,test,Cn1ncnc1CN1CCC(Cc2nc(-c3ccncc3)no2)C1 +518822,Cn1ncnc1CN1CCC(Cc2nc(-c3ccncc3)no2)C1,326.17238,[M+H]+,20.0,test,Cn1ncnc1CN1CCC(Cc2nc(-c3ccncc3)no2)C1 +518823,Cc1cc(C)n(CCNC(=O)c2ccc(C)c(-n3cnnn3)c2)n1,324.15783,[M-H]-,20.0,test,Cc1cc(C)n(CCNC(=O)c2ccc(C)c(-n3cnnn3)c2)n1 +518824,Cc1cc(C)n(CCNC(=O)c2ccc(C)c(-n3cnnn3)c2)n1,324.15783,[M-H]-,20.0,test,Cc1cc(C)n(CCNC(=O)c2ccc(C)c(-n3cnnn3)c2)n1 +518825,Cc1cc(C)n(CCNC(=O)c2ccc(C)c(-n3cnnn3)c2)n1,324.15783,[M-H]-,60.0,test,Cc1cc(C)n(CCNC(=O)c2ccc(C)c(-n3cnnn3)c2)n1 +518826,Cc1cc(C)n(CCNC(=O)c2ccc(C)c(-n3cnnn3)c2)n1,324.15783,[M-H]-,30.0,test,Cc1cc(C)n(CCNC(=O)c2ccc(C)c(-n3cnnn3)c2)n1 +518827,Cc1cc(C)n(CCNC(=O)c2ccc(C)c(-n3cnnn3)c2)n1,324.15783,[M-H]-,20.0,test,Cc1cc(C)n(CCNC(=O)c2ccc(C)c(-n3cnnn3)c2)n1 +518828,Cc1cc(C)n(CCNC(=O)c2ccc(C)c(-n3cnnn3)c2)n1,324.15783,[M-H]-,30.0,test,Cc1cc(C)n(CCNC(=O)c2ccc(C)c(-n3cnnn3)c2)n1 +518829,Cc1cc(C)n(CCNC(=O)c2ccc(C)c(-n3cnnn3)c2)n1,324.15783,[M-H]-,20.0,test,Cc1cc(C)n(CCNC(=O)c2ccc(C)c(-n3cnnn3)c2)n1 +518830,Cc1cc(C)n(CCNC(=O)c2ccc(C)c(-n3cnnn3)c2)n1,324.15783,[M-H]-,60.0,test,Cc1cc(C)n(CCNC(=O)c2ccc(C)c(-n3cnnn3)c2)n1 +518831,Cc1cc(C)n(CCNC(=O)c2ccc(C)c(-n3cnnn3)c2)n1,360.13451,[M+Cl]-,20.0,test,Cc1cc(C)n(CCNC(=O)c2ccc(C)c(-n3cnnn3)c2)n1 +518832,Cc1cc(C)n(CCNC(=O)c2ccc(C)c(-n3cnnn3)c2)n1,360.13451,[M+Cl]-,20.0,test,Cc1cc(C)n(CCNC(=O)c2ccc(C)c(-n3cnnn3)c2)n1 +518833,Cc1cc(C)n(CCNC(=O)c2ccc(C)c(-n3cnnn3)c2)n1,360.13451,[M+Cl]-,60.0,test,Cc1cc(C)n(CCNC(=O)c2ccc(C)c(-n3cnnn3)c2)n1 +518834,Cc1cc(C)n(CCNC(=O)c2ccc(C)c(-n3cnnn3)c2)n1,360.13451,[M+Cl]-,15.0,test,Cc1cc(C)n(CCNC(=O)c2ccc(C)c(-n3cnnn3)c2)n1 +518835,Cc1cc(C)n(CCNC(=O)c2ccc(C)c(-n3cnnn3)c2)n1,360.13451,[M+Cl]-,20.0,test,Cc1cc(C)n(CCNC(=O)c2ccc(C)c(-n3cnnn3)c2)n1 +518836,Cc1cc(C)n(CCNC(=O)c2ccc(C)c(-n3cnnn3)c2)n1,370.16331,[M+FA]-,20.0,test,Cc1cc(C)n(CCNC(=O)c2ccc(C)c(-n3cnnn3)c2)n1 +518837,Cc1cc(C)n(CCNC(=O)c2ccc(C)c(-n3cnnn3)c2)n1,370.16331,[M+FA]-,20.0,test,Cc1cc(C)n(CCNC(=O)c2ccc(C)c(-n3cnnn3)c2)n1 +518838,Cc1cc(C)n(CCNC(=O)c2ccc(C)c(-n3cnnn3)c2)n1,370.16331,[M+FA]-,60.0,test,Cc1cc(C)n(CCNC(=O)c2ccc(C)c(-n3cnnn3)c2)n1 +518839,Cc1cc(C)n(CCNC(=O)c2ccc(C)c(-n3cnnn3)c2)n1,370.16331,[M+FA]-,15.0,test,Cc1cc(C)n(CCNC(=O)c2ccc(C)c(-n3cnnn3)c2)n1 +518840,Cc1cc(C)n(CCNC(=O)c2ccc(C)c(-n3cnnn3)c2)n1,370.16331,[M+FA]-,20.0,test,Cc1cc(C)n(CCNC(=O)c2ccc(C)c(-n3cnnn3)c2)n1 +518841,Cc1cc(C)n(CCNC(=O)c2ccc(C)c(-n3cnnn3)c2)n1,370.16331,[M+FA]-,20.0,test,Cc1cc(C)n(CCNC(=O)c2ccc(C)c(-n3cnnn3)c2)n1 +518842,Cc1cc(C)n(CCNC(=O)c2ccc(C)c(-n3cnnn3)c2)n1,370.16331,[M+FA]-,15.0,test,Cc1cc(C)n(CCNC(=O)c2ccc(C)c(-n3cnnn3)c2)n1 +518843,Cc1cc(C)n(CCNC(=O)c2ccc(C)c(-n3cnnn3)c2)n1,370.16331,[M+FA]-,60.0,test,Cc1cc(C)n(CCNC(=O)c2ccc(C)c(-n3cnnn3)c2)n1 +518844,COc1cc(N2CCN(c3ncnc4cc(C)[nH]c34)CC2)ncn1,324.15783,[M-H]-,20.0,test,COc1cc(N2CCN(c3ncnc4cc(C)[nH]c34)CC2)ncn1 +518845,COc1cc(N2CCN(c3ncnc4cc(C)[nH]c34)CC2)ncn1,324.15783,[M-H]-,20.0,test,COc1cc(N2CCN(c3ncnc4cc(C)[nH]c34)CC2)ncn1 +518846,COc1cc(N2CCN(c3ncnc4cc(C)[nH]c34)CC2)ncn1,324.15783,[M-H]-,45.0,test,COc1cc(N2CCN(c3ncnc4cc(C)[nH]c34)CC2)ncn1 +518847,COc1cc(N2CCN(c3ncnc4cc(C)[nH]c34)CC2)ncn1,324.15783,[M-H]-,60.0,test,COc1cc(N2CCN(c3ncnc4cc(C)[nH]c34)CC2)ncn1 +518848,COc1cc(N2CCN(c3ncnc4cc(C)[nH]c34)CC2)ncn1,324.15783,[M-H]-,20.0,test,COc1cc(N2CCN(c3ncnc4cc(C)[nH]c34)CC2)ncn1 +518849,COc1cc(N2CCN(c3ncnc4cc(C)[nH]c34)CC2)ncn1,324.15783,[M-H]-,45.0,test,COc1cc(N2CCN(c3ncnc4cc(C)[nH]c34)CC2)ncn1 +518850,COc1cc(N2CCN(c3ncnc4cc(C)[nH]c34)CC2)ncn1,324.15783,[M-H]-,60.0,test,COc1cc(N2CCN(c3ncnc4cc(C)[nH]c34)CC2)ncn1 +518851,COc1cc(N2CCN(c3ncnc4cc(C)[nH]c34)CC2)ncn1,324.15783,[M-H]-,20.0,test,COc1cc(N2CCN(c3ncnc4cc(C)[nH]c34)CC2)ncn1 +518852,COc1cc(N2CCN(c3ncnc4cc(C)[nH]c34)CC2)ncn1,360.13451,[M+Cl]-,20.0,test,COc1cc(N2CCN(c3ncnc4cc(C)[nH]c34)CC2)ncn1 +518853,COc1cc(N2CCN(c3ncnc4cc(C)[nH]c34)CC2)ncn1,360.13451,[M+Cl]-,20.0,test,COc1cc(N2CCN(c3ncnc4cc(C)[nH]c34)CC2)ncn1 +518854,COc1cc(N2CCN(c3ncnc4cc(C)[nH]c34)CC2)ncn1,360.13451,[M+Cl]-,60.0,test,COc1cc(N2CCN(c3ncnc4cc(C)[nH]c34)CC2)ncn1 +518855,COc1cc(N2CCN(c3ncnc4cc(C)[nH]c34)CC2)ncn1,360.13451,[M+Cl]-,15.0,test,COc1cc(N2CCN(c3ncnc4cc(C)[nH]c34)CC2)ncn1 +518856,COc1cc(N2CCN(c3ncnc4cc(C)[nH]c34)CC2)ncn1,360.13451,[M+Cl]-,20.0,test,COc1cc(N2CCN(c3ncnc4cc(C)[nH]c34)CC2)ncn1 +518857,O=C(CCCn1cnnn1)N1CCCC1c1nc2ccccc2[nH]1,324.15783,[M-H]-,20.0,test,O=C(CCCn1cnnn1)N1CCCC1c1nc2ccccc2[nH]1 +518858,O=C(CCCn1cnnn1)N1CCCC1c1nc2ccccc2[nH]1,324.15783,[M-H]-,20.0,test,O=C(CCCn1cnnn1)N1CCCC1c1nc2ccccc2[nH]1 +518859,O=C(CCCn1cnnn1)N1CCCC1c1nc2ccccc2[nH]1,324.15783,[M-H]-,60.0,test,O=C(CCCn1cnnn1)N1CCCC1c1nc2ccccc2[nH]1 +518860,O=C(CCCn1cnnn1)N1CCCC1c1nc2ccccc2[nH]1,324.15783,[M-H]-,30.0,test,O=C(CCCn1cnnn1)N1CCCC1c1nc2ccccc2[nH]1 +518861,O=C(CCCn1cnnn1)N1CCCC1c1nc2ccccc2[nH]1,324.15783,[M-H]-,20.0,test,O=C(CCCn1cnnn1)N1CCCC1c1nc2ccccc2[nH]1 +518862,O=C(CCCn1cnnn1)N1CCCC1c1nc2ccccc2[nH]1,324.15783,[M-H]-,30.0,test,O=C(CCCn1cnnn1)N1CCCC1c1nc2ccccc2[nH]1 +518863,O=C(CCCn1cnnn1)N1CCCC1c1nc2ccccc2[nH]1,324.15783,[M-H]-,60.0,test,O=C(CCCn1cnnn1)N1CCCC1c1nc2ccccc2[nH]1 +518864,O=C(CCCn1cnnn1)N1CCCC1c1nc2ccccc2[nH]1,324.15783,[M-H]-,20.0,test,O=C(CCCn1cnnn1)N1CCCC1c1nc2ccccc2[nH]1 +518865,O=C(CCCn1cnnn1)N1CCCC1c1nc2ccccc2[nH]1,360.13451,[M+Cl]-,20.0,test,O=C(CCCn1cnnn1)N1CCCC1c1nc2ccccc2[nH]1 +518866,O=C(CCCn1cnnn1)N1CCCC1c1nc2ccccc2[nH]1,360.13451,[M+Cl]-,20.0,test,O=C(CCCn1cnnn1)N1CCCC1c1nc2ccccc2[nH]1 +518867,O=C(CCCn1cnnn1)N1CCCC1c1nc2ccccc2[nH]1,360.13451,[M+Cl]-,60.0,test,O=C(CCCn1cnnn1)N1CCCC1c1nc2ccccc2[nH]1 +518868,O=C(CCCn1cnnn1)N1CCCC1c1nc2ccccc2[nH]1,360.13451,[M+Cl]-,15.0,test,O=C(CCCn1cnnn1)N1CCCC1c1nc2ccccc2[nH]1 +518869,O=C(CCCn1cnnn1)N1CCCC1c1nc2ccccc2[nH]1,360.13451,[M+Cl]-,20.0,test,O=C(CCCn1cnnn1)N1CCCC1c1nc2ccccc2[nH]1 +518870,O=C(CCCn1cnnn1)N1CCCC1c1nc2ccccc2[nH]1,360.13451,[M+Cl]-,60.0,test,O=C(CCCn1cnnn1)N1CCCC1c1nc2ccccc2[nH]1 +518871,O=C(CCCn1cnnn1)N1CCCC1c1nc2ccccc2[nH]1,360.13451,[M+Cl]-,15.0,test,O=C(CCCn1cnnn1)N1CCCC1c1nc2ccccc2[nH]1 +518872,O=C(CCCn1cnnn1)N1CCCC1c1nc2ccccc2[nH]1,360.13451,[M+Cl]-,20.0,test,O=C(CCCn1cnnn1)N1CCCC1c1nc2ccccc2[nH]1 +518873,Cc1cc(C)n(CCNC(=O)c2ccc(C)c(-n3cnnn3)c2)n1,326.17238,[M+H]+,20.0,test,Cc1cc(C)n(CCNC(=O)c2ccc(C)c(-n3cnnn3)c2)n1 +518874,Cc1cc(C)n(CCNC(=O)c2ccc(C)c(-n3cnnn3)c2)n1,326.17238,[M+H]+,20.0,test,Cc1cc(C)n(CCNC(=O)c2ccc(C)c(-n3cnnn3)c2)n1 +518875,Cc1cc(C)n(CCNC(=O)c2ccc(C)c(-n3cnnn3)c2)n1,326.17238,[M+H]+,60.0,test,Cc1cc(C)n(CCNC(=O)c2ccc(C)c(-n3cnnn3)c2)n1 +518876,Cc1cc(C)n(CCNC(=O)c2ccc(C)c(-n3cnnn3)c2)n1,326.17238,[M+H]+,15.0,test,Cc1cc(C)n(CCNC(=O)c2ccc(C)c(-n3cnnn3)c2)n1 +518877,Cc1cc(C)n(CCNC(=O)c2ccc(C)c(-n3cnnn3)c2)n1,326.17238,[M+H]+,20.0,test,Cc1cc(C)n(CCNC(=O)c2ccc(C)c(-n3cnnn3)c2)n1 +518878,Cc1cc(C)n(CCNC(=O)c2ccc(C)c(-n3cnnn3)c2)n1,326.17238,[M+H]+,20.0,test,Cc1cc(C)n(CCNC(=O)c2ccc(C)c(-n3cnnn3)c2)n1 +518879,Cc1cc(C)n(CCNC(=O)c2ccc(C)c(-n3cnnn3)c2)n1,326.17238,[M+H]+,60.0,test,Cc1cc(C)n(CCNC(=O)c2ccc(C)c(-n3cnnn3)c2)n1 +518880,Cc1cc(C)n(CCNC(=O)c2ccc(C)c(-n3cnnn3)c2)n1,326.17238,[M+H]+,15.0,test,Cc1cc(C)n(CCNC(=O)c2ccc(C)c(-n3cnnn3)c2)n1 +518881,COc1cc(N2CCN(c3ncnc4cc(C)[nH]c34)CC2)ncn1,326.17238,[M+H]+,20.0,test,COc1cc(N2CCN(c3ncnc4cc(C)[nH]c34)CC2)ncn1 +518882,COc1cc(N2CCN(c3ncnc4cc(C)[nH]c34)CC2)ncn1,326.17238,[M+H]+,20.0,test,COc1cc(N2CCN(c3ncnc4cc(C)[nH]c34)CC2)ncn1 +518883,COc1cc(N2CCN(c3ncnc4cc(C)[nH]c34)CC2)ncn1,326.17238,[M+H]+,45.0,test,COc1cc(N2CCN(c3ncnc4cc(C)[nH]c34)CC2)ncn1 +518884,COc1cc(N2CCN(c3ncnc4cc(C)[nH]c34)CC2)ncn1,326.17238,[M+H]+,60.0,test,COc1cc(N2CCN(c3ncnc4cc(C)[nH]c34)CC2)ncn1 +518885,COc1cc(N2CCN(c3ncnc4cc(C)[nH]c34)CC2)ncn1,326.17238,[M+H]+,20.0,test,COc1cc(N2CCN(c3ncnc4cc(C)[nH]c34)CC2)ncn1 +518886,COc1cc(N2CCN(c3ncnc4cc(C)[nH]c34)CC2)ncn1,326.17238,[M+H]+,45.0,test,COc1cc(N2CCN(c3ncnc4cc(C)[nH]c34)CC2)ncn1 +518887,COc1cc(N2CCN(c3ncnc4cc(C)[nH]c34)CC2)ncn1,326.17238,[M+H]+,60.0,test,COc1cc(N2CCN(c3ncnc4cc(C)[nH]c34)CC2)ncn1 +518888,COc1cc(N2CCN(c3ncnc4cc(C)[nH]c34)CC2)ncn1,326.17238,[M+H]+,20.0,test,COc1cc(N2CCN(c3ncnc4cc(C)[nH]c34)CC2)ncn1 +518889,Cn1nc(C2CCN(c3nccc(C#N)n3)CC2)n(C2CC2)c1=O,326.17238,[M+H]+,20.0,test,Cn1nc(C2CCN(c3nccc(C#N)n3)CC2)n(C2CC2)c1=O +518890,Cn1nc(C2CCN(c3nccc(C#N)n3)CC2)n(C2CC2)c1=O,326.17238,[M+H]+,20.0,test,Cn1nc(C2CCN(c3nccc(C#N)n3)CC2)n(C2CC2)c1=O +518891,Cn1nc(C2CCN(c3nccc(C#N)n3)CC2)n(C2CC2)c1=O,326.17238,[M+H]+,60.0,test,Cn1nc(C2CCN(c3nccc(C#N)n3)CC2)n(C2CC2)c1=O +518892,Cn1nc(C2CCN(c3nccc(C#N)n3)CC2)n(C2CC2)c1=O,326.17238,[M+H]+,30.0,test,Cn1nc(C2CCN(c3nccc(C#N)n3)CC2)n(C2CC2)c1=O +518893,Cn1nc(C2CCN(c3nccc(C#N)n3)CC2)n(C2CC2)c1=O,326.17238,[M+H]+,20.0,test,Cn1nc(C2CCN(c3nccc(C#N)n3)CC2)n(C2CC2)c1=O +518894,Cn1nc(C2CCN(c3nccc(C#N)n3)CC2)n(C2CC2)c1=O,326.17238,[M+H]+,45.0,test,Cn1nc(C2CCN(c3nccc(C#N)n3)CC2)n(C2CC2)c1=O +518895,Cn1nc(C2CCN(c3nccc(C#N)n3)CC2)n(C2CC2)c1=O,326.17238,[M+H]+,20.0,test,Cn1nc(C2CCN(c3nccc(C#N)n3)CC2)n(C2CC2)c1=O +518896,Cn1nc(C2CCN(c3nccc(C#N)n3)CC2)n(C2CC2)c1=O,326.17238,[M+H]+,60.0,test,Cn1nc(C2CCN(c3nccc(C#N)n3)CC2)n(C2CC2)c1=O +518897,Cc1oncc1CN1CCN(c2cc(-n3cccn3)ncn2)CC1,326.17238,[M+H]+,20.0,test,Cc1oncc1CN1CCN(c2cc(-n3cccn3)ncn2)CC1 +518898,Cc1oncc1CN1CCN(c2cc(-n3cccn3)ncn2)CC1,326.17238,[M+H]+,20.0,test,Cc1oncc1CN1CCN(c2cc(-n3cccn3)ncn2)CC1 +518899,Cc1oncc1CN1CCN(c2cc(-n3cccn3)ncn2)CC1,326.17238,[M+H]+,60.0,test,Cc1oncc1CN1CCN(c2cc(-n3cccn3)ncn2)CC1 +518900,Cc1oncc1CN1CCN(c2cc(-n3cccn3)ncn2)CC1,326.17238,[M+H]+,30.0,test,Cc1oncc1CN1CCN(c2cc(-n3cccn3)ncn2)CC1 +518901,Cc1oncc1CN1CCN(c2cc(-n3cccn3)ncn2)CC1,326.17238,[M+H]+,20.0,test,Cc1oncc1CN1CCN(c2cc(-n3cccn3)ncn2)CC1 +518902,Cc1oncc1CN1CCN(c2cc(-n3cccn3)ncn2)CC1,326.17238,[M+H]+,30.0,test,Cc1oncc1CN1CCN(c2cc(-n3cccn3)ncn2)CC1 +518903,Cc1oncc1CN1CCN(c2cc(-n3cccn3)ncn2)CC1,326.17238,[M+H]+,20.0,test,Cc1oncc1CN1CCN(c2cc(-n3cccn3)ncn2)CC1 +518904,Cc1oncc1CN1CCN(c2cc(-n3cccn3)ncn2)CC1,326.17238,[M+H]+,60.0,test,Cc1oncc1CN1CCN(c2cc(-n3cccn3)ncn2)CC1 +518905,O=C(CCCn1cnnn1)N1CCCC1c1nc2ccccc2[nH]1,326.17238,[M+H]+,20.0,test,O=C(CCCn1cnnn1)N1CCCC1c1nc2ccccc2[nH]1 +518906,O=C(CCCn1cnnn1)N1CCCC1c1nc2ccccc2[nH]1,326.17238,[M+H]+,20.0,test,O=C(CCCn1cnnn1)N1CCCC1c1nc2ccccc2[nH]1 +518907,O=C(CCCn1cnnn1)N1CCCC1c1nc2ccccc2[nH]1,326.17238,[M+H]+,60.0,test,O=C(CCCn1cnnn1)N1CCCC1c1nc2ccccc2[nH]1 +518908,O=C(CCCn1cnnn1)N1CCCC1c1nc2ccccc2[nH]1,326.17238,[M+H]+,30.0,test,O=C(CCCn1cnnn1)N1CCCC1c1nc2ccccc2[nH]1 +518909,O=C(CCCn1cnnn1)N1CCCC1c1nc2ccccc2[nH]1,326.17238,[M+H]+,20.0,test,O=C(CCCn1cnnn1)N1CCCC1c1nc2ccccc2[nH]1 +518910,O=C(CCCn1cnnn1)N1CCCC1c1nc2ccccc2[nH]1,326.17238,[M+H]+,60.0,test,O=C(CCCn1cnnn1)N1CCCC1c1nc2ccccc2[nH]1 +518911,O=C(CCCn1cnnn1)N1CCCC1c1nc2ccccc2[nH]1,326.17238,[M+H]+,30.0,test,O=C(CCCn1cnnn1)N1CCCC1c1nc2ccccc2[nH]1 +518912,O=C(CCCn1cnnn1)N1CCCC1c1nc2ccccc2[nH]1,326.17238,[M+H]+,20.0,test,O=C(CCCn1cnnn1)N1CCCC1c1nc2ccccc2[nH]1 +518913,Cc1nnc2c(N3CCCC(COc4ncccn4)C3)nccn12,326.17238,[M+H]+,20.0,test,Cc1nnc2c(N3CCCC(COc4ncccn4)C3)nccn12 +518914,Cc1nnc2c(N3CCCC(COc4ncccn4)C3)nccn12,326.17238,[M+H]+,20.0,test,Cc1nnc2c(N3CCCC(COc4ncccn4)C3)nccn12 +518915,Cc1nnc2c(N3CCCC(COc4ncccn4)C3)nccn12,326.17238,[M+H]+,15.0,test,Cc1nnc2c(N3CCCC(COc4ncccn4)C3)nccn12 +518916,Cc1nnc2c(N3CCCC(COc4ncccn4)C3)nccn12,326.17238,[M+H]+,60.0,test,Cc1nnc2c(N3CCCC(COc4ncccn4)C3)nccn12 +518917,Cc1nnc2c(N3CCCC(COc4ncccn4)C3)nccn12,326.17238,[M+H]+,30.0,test,Cc1nnc2c(N3CCCC(COc4ncccn4)C3)nccn12 +518918,Cc1nnc2c(N3CCCC(COc4ncccn4)C3)nccn12,326.17238,[M+H]+,20.0,test,Cc1nnc2c(N3CCCC(COc4ncccn4)C3)nccn12 +518919,Cc1nnc2c(N3CCCC(COc4ncccn4)C3)nccn12,326.17238,[M+H]+,60.0,test,Cc1nnc2c(N3CCCC(COc4ncccn4)C3)nccn12 +518920,Cc1nnc2c(N3CCCC(COc4ncccn4)C3)nccn12,326.17238,[M+H]+,20.0,test,Cc1nnc2c(N3CCCC(COc4ncccn4)C3)nccn12 +518921,COc1ccnc(N2CCN(c3nccn4nc(C)cc34)CC2)n1,326.17238,[M+H]+,20.0,test,COc1ccnc(N2CCN(c3nccn4nc(C)cc34)CC2)n1 +518922,COc1ccnc(N2CCN(c3nccn4nc(C)cc34)CC2)n1,326.17238,[M+H]+,20.0,test,COc1ccnc(N2CCN(c3nccn4nc(C)cc34)CC2)n1 +518923,COc1ccnc(N2CCN(c3nccn4nc(C)cc34)CC2)n1,326.17238,[M+H]+,60.0,test,COc1ccnc(N2CCN(c3nccn4nc(C)cc34)CC2)n1 +518924,COc1ccnc(N2CCN(c3nccn4nc(C)cc34)CC2)n1,326.17238,[M+H]+,30.0,test,COc1ccnc(N2CCN(c3nccn4nc(C)cc34)CC2)n1 +518925,COc1ccnc(N2CCN(c3nccn4nc(C)cc34)CC2)n1,326.17238,[M+H]+,20.0,test,COc1ccnc(N2CCN(c3nccn4nc(C)cc34)CC2)n1 +518926,COc1ccnc(N2CCN(c3nccn4nc(C)cc34)CC2)n1,326.17238,[M+H]+,30.0,test,COc1ccnc(N2CCN(c3nccn4nc(C)cc34)CC2)n1 +518927,COc1ccnc(N2CCN(c3nccn4nc(C)cc34)CC2)n1,326.17238,[M+H]+,60.0,test,COc1ccnc(N2CCN(c3nccn4nc(C)cc34)CC2)n1 +518928,COc1ccnc(N2CCN(c3nccn4nc(C)cc34)CC2)n1,326.17238,[M+H]+,20.0,test,COc1ccnc(N2CCN(c3nccn4nc(C)cc34)CC2)n1 +518929,CC1(C)CC(C(=O)NCc2coc3ccccc23)C1,258.14885,[M+H]+,20.0,test,CC1(C)CC(C(=O)NCc2coc3ccccc23)C1 +518930,CC1(C)CC(C(=O)NCc2coc3ccccc23)C1,258.14885,[M+H]+,20.0,test,CC1(C)CC(C(=O)NCc2coc3ccccc23)C1 +518931,CC1(C)CC(C(=O)NCc2coc3ccccc23)C1,258.14885,[M+H]+,60.0,test,CC1(C)CC(C(=O)NCc2coc3ccccc23)C1 +518932,CC1(C)CC(C(=O)NCc2coc3ccccc23)C1,258.14885,[M+H]+,15.0,test,CC1(C)CC(C(=O)NCc2coc3ccccc23)C1 +518933,CC1(C)CC(C(=O)NCc2coc3ccccc23)C1,258.14885,[M+H]+,20.0,test,CC1(C)CC(C(=O)NCc2coc3ccccc23)C1 +518934,CCC(=O)NC/C=C1/CCc2ccc3c(c21)CCO3,258.14885,[M+H]+,20.0,test,CCC(=O)NC/C=C1/CCc2ccc3c(c21)CCO3 +518935,CCC(=O)NC/C=C1/CCc2ccc3c(c21)CCO3,258.14885,[M+H]+,20.0,test,CCC(=O)NC/C=C1/CCc2ccc3c(c21)CCO3 +518936,CCC(=O)NC/C=C1/CCc2ccc3c(c21)CCO3,258.14885,[M+H]+,60.0,test,CCC(=O)NC/C=C1/CCc2ccc3c(c21)CCO3 +518937,CCC(=O)NC/C=C1/CCc2ccc3c(c21)CCO3,258.14885,[M+H]+,15.0,test,CCC(=O)NC/C=C1/CCc2ccc3c(c21)CCO3 +518938,CCC(=O)NC/C=C1/CCc2ccc3c(c21)CCO3,258.14885,[M+H]+,20.0,test,CCC(=O)NC/C=C1/CCc2ccc3c(c21)CCO3 +518939,NCCc1ccc(C(=O)NC[C@]23CNC[C@@]2(C(F)(F)F)C3)cc1,372.15405,[M+FA]-,20.0,test,NCCc1ccc(C(=O)NC[C@]23CNC[C@@]2(C(F)(F)F)C3)cc1 +518940,NCCc1ccc(C(=O)NC[C@]23CNC[C@@]2(C(F)(F)F)C3)cc1,372.15405,[M+FA]-,20.0,test,NCCc1ccc(C(=O)NC[C@]23CNC[C@@]2(C(F)(F)F)C3)cc1 +518941,NCCc1ccc(C(=O)NC[C@]23CNC[C@@]2(C(F)(F)F)C3)cc1,328.16312,[M+H]+,20.0,test,NCCc1ccc(C(=O)NC[C@]23CNC[C@@]2(C(F)(F)F)C3)cc1 +518942,NCCc1ccc(C(=O)NC[C@]23CNC[C@@]2(C(F)(F)F)C3)cc1,328.16312,[M+H]+,20.0,test,NCCc1ccc(C(=O)NC[C@]23CNC[C@@]2(C(F)(F)F)C3)cc1 +518943,NCCc1ccc(C(=O)NC[C@]23CNC[C@@]2(C(F)(F)F)C3)cc1,328.16312,[M+H]+,30.0,test,NCCc1ccc(C(=O)NC[C@]23CNC[C@@]2(C(F)(F)F)C3)cc1 +518944,NCCc1ccc(C(=O)NC[C@]23CNC[C@@]2(C(F)(F)F)C3)cc1,328.16312,[M+H]+,60.0,test,NCCc1ccc(C(=O)NC[C@]23CNC[C@@]2(C(F)(F)F)C3)cc1 +518945,NCCc1ccc(C(=O)NC[C@]23CNC[C@@]2(C(F)(F)F)C3)cc1,328.16312,[M+H]+,15.0,test,NCCc1ccc(C(=O)NC[C@]23CNC[C@@]2(C(F)(F)F)C3)cc1 +518946,NCCc1ccc(C(=O)NC[C@]23CNC[C@@]2(C(F)(F)F)C3)cc1,328.16312,[M+H]+,20.0,test,NCCc1ccc(C(=O)NC[C@]23CNC[C@@]2(C(F)(F)F)C3)cc1 +518947,NCCc1ccc(C(=O)NC[C@]23CNC[C@@]2(C(F)(F)F)C3)cc1,328.16312,[M+H]+,60.0,test,NCCc1ccc(C(=O)NC[C@]23CNC[C@@]2(C(F)(F)F)C3)cc1 +518948,NCCc1ccc(C(=O)NC[C@]23CNC[C@@]2(C(F)(F)F)C3)cc1,328.16312,[M+H]+,20.0,test,NCCc1ccc(C(=O)NC[C@]23CNC[C@@]2(C(F)(F)F)C3)cc1 +518949,O=C(CN1CCCCCC1)N/N=C/c1cccc(C(F)(F)F)c1,328.16312,[M+H]+,20.0,test,O=C(CN1CCCCCC1)N/N=C/c1cccc(C(F)(F)F)c1 +518950,O=C(CN1CCCCCC1)N/N=C/c1cccc(C(F)(F)F)c1,328.16312,[M+H]+,20.0,test,O=C(CN1CCCCCC1)N/N=C/c1cccc(C(F)(F)F)c1 +518951,O=C(CN1CCCCCC1)N/N=C/c1cccc(C(F)(F)F)c1,328.16312,[M+H]+,45.0,test,O=C(CN1CCCCCC1)N/N=C/c1cccc(C(F)(F)F)c1 +518952,O=C(CN1CCCCCC1)N/N=C/c1cccc(C(F)(F)F)c1,328.16312,[M+H]+,60.0,test,O=C(CN1CCCCCC1)N/N=C/c1cccc(C(F)(F)F)c1 +518953,O=C(CN1CCCCCC1)N/N=C/c1cccc(C(F)(F)F)c1,328.16312,[M+H]+,20.0,test,O=C(CN1CCCCCC1)N/N=C/c1cccc(C(F)(F)F)c1 +518954,O=C(CN1CCCCCC1)N/N=C/c1cccc(C(F)(F)F)c1,328.16312,[M+H]+,45.0,test,O=C(CN1CCCCCC1)N/N=C/c1cccc(C(F)(F)F)c1 +518955,O=C(CN1CCCCCC1)N/N=C/c1cccc(C(F)(F)F)c1,328.16312,[M+H]+,60.0,test,O=C(CN1CCCCCC1)N/N=C/c1cccc(C(F)(F)F)c1 +518956,O=C(CN1CCCCCC1)N/N=C/c1cccc(C(F)(F)F)c1,328.16312,[M+H]+,20.0,test,O=C(CN1CCCCCC1)N/N=C/c1cccc(C(F)(F)F)c1 +518957,COc1cc(F)cc(CNC(=O)N2CCN(C3CC3)C(=O)C2)c1,320.14159,[M-H]-,20.0,test,COc1cc(F)cc(CNC(=O)N2CCN(C3CC3)C(=O)C2)c1 +518958,COc1cc(F)cc(CNC(=O)N2CCN(C3CC3)C(=O)C2)c1,320.14159,[M-H]-,20.0,test,COc1cc(F)cc(CNC(=O)N2CCN(C3CC3)C(=O)C2)c1 +518959,COc1cc(F)cc(CNC(=O)N2CCN(C3CC3)C(=O)C2)c1,320.14159,[M-H]-,60.0,test,COc1cc(F)cc(CNC(=O)N2CCN(C3CC3)C(=O)C2)c1 +518960,COc1cc(F)cc(CNC(=O)N2CCN(C3CC3)C(=O)C2)c1,320.14159,[M-H]-,30.0,test,COc1cc(F)cc(CNC(=O)N2CCN(C3CC3)C(=O)C2)c1 +518961,COc1cc(F)cc(CNC(=O)N2CCN(C3CC3)C(=O)C2)c1,320.14159,[M-H]-,20.0,test,COc1cc(F)cc(CNC(=O)N2CCN(C3CC3)C(=O)C2)c1 +518962,COc1cc(F)cc(CNC(=O)N2CCN(C3CC3)C(=O)C2)c1,356.11827,[M+Cl]-,20.0,test,COc1cc(F)cc(CNC(=O)N2CCN(C3CC3)C(=O)C2)c1 +518963,COc1cc(F)cc(CNC(=O)N2CCN(C3CC3)C(=O)C2)c1,356.11827,[M+Cl]-,15.0,test,COc1cc(F)cc(CNC(=O)N2CCN(C3CC3)C(=O)C2)c1 +518964,COc1cc(F)cc(CNC(=O)N2CCN(C3CC3)C(=O)C2)c1,366.14707,[M+FA]-,20.0,test,COc1cc(F)cc(CNC(=O)N2CCN(C3CC3)C(=O)C2)c1 +518965,COc1cc(F)cc(CNC(=O)N2CCN(C3CC3)C(=O)C2)c1,366.14707,[M+FA]-,20.0,test,COc1cc(F)cc(CNC(=O)N2CCN(C3CC3)C(=O)C2)c1 +518966,COc1cc(F)cc(CNC(=O)N2CCN(C3CC3)C(=O)C2)c1,366.14707,[M+FA]-,60.0,test,COc1cc(F)cc(CNC(=O)N2CCN(C3CC3)C(=O)C2)c1 +518967,COc1cc(F)cc(CNC(=O)N2CCN(C3CC3)C(=O)C2)c1,366.14707,[M+FA]-,15.0,test,COc1cc(F)cc(CNC(=O)N2CCN(C3CC3)C(=O)C2)c1 +518968,COc1cc(F)cc(CNC(=O)N2CCN(C3CC3)C(=O)C2)c1,366.14707,[M+FA]-,20.0,test,COc1cc(F)cc(CNC(=O)N2CCN(C3CC3)C(=O)C2)c1 +518969,COc1cc(F)cc(CNC(=O)N2CCN(C3CC3)C(=O)C2)c1,366.14707,[M+FA]-,60.0,test,COc1cc(F)cc(CNC(=O)N2CCN(C3CC3)C(=O)C2)c1 +518970,COc1cc(F)cc(CNC(=O)N2CCN(C3CC3)C(=O)C2)c1,366.14707,[M+FA]-,15.0,test,COc1cc(F)cc(CNC(=O)N2CCN(C3CC3)C(=O)C2)c1 +518971,COc1cc(F)cc(CNC(=O)N2CCN(C3CC3)C(=O)C2)c1,366.14707,[M+FA]-,20.0,test,COc1cc(F)cc(CNC(=O)N2CCN(C3CC3)C(=O)C2)c1 +518972,COc1cc(F)cc(CNC(=O)N2CCN(C3CC3)C(=O)C2)c1,322.15615,[M+H]+,20.0,test,COc1cc(F)cc(CNC(=O)N2CCN(C3CC3)C(=O)C2)c1 +518973,COc1cc(F)cc(CNC(=O)N2CCN(C3CC3)C(=O)C2)c1,322.15615,[M+H]+,20.0,test,COc1cc(F)cc(CNC(=O)N2CCN(C3CC3)C(=O)C2)c1 +518974,COc1cc(F)cc(CNC(=O)N2CCN(C3CC3)C(=O)C2)c1,322.15615,[M+H]+,60.0,test,COc1cc(F)cc(CNC(=O)N2CCN(C3CC3)C(=O)C2)c1 +518975,COc1cc(F)cc(CNC(=O)N2CCN(C3CC3)C(=O)C2)c1,322.15615,[M+H]+,15.0,test,COc1cc(F)cc(CNC(=O)N2CCN(C3CC3)C(=O)C2)c1 +518976,COc1cc(F)cc(CNC(=O)N2CCN(C3CC3)C(=O)C2)c1,322.15615,[M+H]+,20.0,test,COc1cc(F)cc(CNC(=O)N2CCN(C3CC3)C(=O)C2)c1 +518977,O=C(NC1CC(=O)N(c2cccc(F)c2)C1)N1CCC(O)CC1,320.14159,[M-H]-,20.0,test,O=C(NC1CC(=O)N(c2cccc(F)c2)C1)N1CCC(O)CC1 +518978,O=C(NC1CC(=O)N(c2cccc(F)c2)C1)N1CCC(O)CC1,320.14159,[M-H]-,20.0,test,O=C(NC1CC(=O)N(c2cccc(F)c2)C1)N1CCC(O)CC1 +518979,O=C(NC1CC(=O)N(c2cccc(F)c2)C1)N1CCC(O)CC1,320.14159,[M-H]-,60.0,test,O=C(NC1CC(=O)N(c2cccc(F)c2)C1)N1CCC(O)CC1 +518980,O=C(NC1CC(=O)N(c2cccc(F)c2)C1)N1CCC(O)CC1,320.14159,[M-H]-,30.0,test,O=C(NC1CC(=O)N(c2cccc(F)c2)C1)N1CCC(O)CC1 +518981,O=C(NC1CC(=O)N(c2cccc(F)c2)C1)N1CCC(O)CC1,320.14159,[M-H]-,20.0,test,O=C(NC1CC(=O)N(c2cccc(F)c2)C1)N1CCC(O)CC1 +518982,O=C(NC1CC(=O)N(c2cccc(F)c2)C1)N1CCC(O)CC1,366.14707,[M+FA]-,20.0,test,O=C(NC1CC(=O)N(c2cccc(F)c2)C1)N1CCC(O)CC1 +518983,O=C(NC1CC(=O)N(c2cccc(F)c2)C1)N1CCC(O)CC1,366.14707,[M+FA]-,20.0,test,O=C(NC1CC(=O)N(c2cccc(F)c2)C1)N1CCC(O)CC1 +518984,O=C(NC1CC(=O)N(c2cccc(F)c2)C1)N1CCC(O)CC1,366.14707,[M+FA]-,60.0,test,O=C(NC1CC(=O)N(c2cccc(F)c2)C1)N1CCC(O)CC1 +518985,O=C(NC1CC(=O)N(c2cccc(F)c2)C1)N1CCC(O)CC1,366.14707,[M+FA]-,15.0,test,O=C(NC1CC(=O)N(c2cccc(F)c2)C1)N1CCC(O)CC1 +518986,O=C(NC1CC(=O)N(c2cccc(F)c2)C1)N1CCC(O)CC1,366.14707,[M+FA]-,20.0,test,O=C(NC1CC(=O)N(c2cccc(F)c2)C1)N1CCC(O)CC1 +518987,O=C(NC1CC(=O)N(c2cccc(F)c2)C1)N1CCC(O)CC1,366.14707,[M+FA]-,15.0,test,O=C(NC1CC(=O)N(c2cccc(F)c2)C1)N1CCC(O)CC1 +518988,O=C(NC1CC(=O)N(c2cccc(F)c2)C1)N1CCC(O)CC1,366.14707,[M+FA]-,20.0,test,O=C(NC1CC(=O)N(c2cccc(F)c2)C1)N1CCC(O)CC1 +518989,O=C(NC1CC(=O)N(c2cccc(F)c2)C1)N1CCC(O)CC1,366.14707,[M+FA]-,60.0,test,O=C(NC1CC(=O)N(c2cccc(F)c2)C1)N1CCC(O)CC1 +518990,O=C(NC1CC(=O)N(c2cccc(F)c2)C1)N1CCC(O)CC1,322.15615,[M+H]+,20.0,test,O=C(NC1CC(=O)N(c2cccc(F)c2)C1)N1CCC(O)CC1 +518991,O=C(NC1CC(=O)N(c2cccc(F)c2)C1)N1CCC(O)CC1,322.15615,[M+H]+,20.0,test,O=C(NC1CC(=O)N(c2cccc(F)c2)C1)N1CCC(O)CC1 +518992,O=C(NC1CC(=O)N(c2cccc(F)c2)C1)N1CCC(O)CC1,322.15615,[M+H]+,60.0,test,O=C(NC1CC(=O)N(c2cccc(F)c2)C1)N1CCC(O)CC1 +518993,O=C(NC1CC(=O)N(c2cccc(F)c2)C1)N1CCC(O)CC1,322.15615,[M+H]+,30.0,test,O=C(NC1CC(=O)N(c2cccc(F)c2)C1)N1CCC(O)CC1 +518994,O=C(NC1CC(=O)N(c2cccc(F)c2)C1)N1CCC(O)CC1,322.15615,[M+H]+,20.0,test,O=C(NC1CC(=O)N(c2cccc(F)c2)C1)N1CCC(O)CC1 +518995,Cc1cnc(C(=O)N2CCN(C(=O)C3CCCO3)CC2)c(F)c1,322.15615,[M+H]+,20.0,test,Cc1cnc(C(=O)N2CCN(C(=O)C3CCCO3)CC2)c(F)c1 +518996,Cc1cnc(C(=O)N2CCN(C(=O)C3CCCO3)CC2)c(F)c1,322.15615,[M+H]+,20.0,test,Cc1cnc(C(=O)N2CCN(C(=O)C3CCCO3)CC2)c(F)c1 +518997,Cc1cnc(C(=O)N2CCN(C(=O)C3CCCO3)CC2)c(F)c1,322.15615,[M+H]+,60.0,test,Cc1cnc(C(=O)N2CCN(C(=O)C3CCCO3)CC2)c(F)c1 +518998,Cc1cnc(C(=O)N2CCN(C(=O)C3CCCO3)CC2)c(F)c1,322.15615,[M+H]+,30.0,test,Cc1cnc(C(=O)N2CCN(C(=O)C3CCCO3)CC2)c(F)c1 +518999,Cc1cnc(C(=O)N2CCN(C(=O)C3CCCO3)CC2)c(F)c1,322.15615,[M+H]+,20.0,test,Cc1cnc(C(=O)N2CCN(C(=O)C3CCCO3)CC2)c(F)c1 +519000,Cc1cnc(C(=O)N2CCN(C(=O)C3CCCO3)CC2)c(F)c1,322.15615,[M+H]+,30.0,test,Cc1cnc(C(=O)N2CCN(C(=O)C3CCCO3)CC2)c(F)c1 +519001,Cc1cnc(C(=O)N2CCN(C(=O)C3CCCO3)CC2)c(F)c1,322.15615,[M+H]+,20.0,test,Cc1cnc(C(=O)N2CCN(C(=O)C3CCCO3)CC2)c(F)c1 +519002,Cc1cnc(C(=O)N2CCN(C(=O)C3CCCO3)CC2)c(F)c1,322.15615,[M+H]+,60.0,test,Cc1cnc(C(=O)N2CCN(C(=O)C3CCCO3)CC2)c(F)c1 +519003,Cc1c(CN(C)C(C)c2ccc(S(N)(=O)=O)cc2)cc(C(=O)O)s1,367.07917,[M-H]-,20.0,test,Cc1sc(C(=O)O)cc1CN(C)C(C)c1ccc(S(N)(=O)=O)cc1 +519004,Cc1c(CN(C)C(C)c2ccc(S(N)(=O)=O)cc2)cc(C(=O)O)s1,367.07917,[M-H]-,20.0,test,Cc1sc(C(=O)O)cc1CN(C)C(C)c1ccc(S(N)(=O)=O)cc1 +519005,Cc1c(CN(C)C(C)c2ccc(S(N)(=O)=O)cc2)cc(C(=O)O)s1,367.07917,[M-H]-,60.0,test,Cc1sc(C(=O)O)cc1CN(C)C(C)c1ccc(S(N)(=O)=O)cc1 +519006,Cc1c(CN(C)C(C)c2ccc(S(N)(=O)=O)cc2)cc(C(=O)O)s1,367.07917,[M-H]-,30.0,test,Cc1sc(C(=O)O)cc1CN(C)C(C)c1ccc(S(N)(=O)=O)cc1 +519007,Cc1c(CN(C)C(C)c2ccc(S(N)(=O)=O)cc2)cc(C(=O)O)s1,367.07917,[M-H]-,20.0,test,Cc1sc(C(=O)O)cc1CN(C)C(C)c1ccc(S(N)(=O)=O)cc1 +519008,O=C(O)CS(=O)(=O)CCN1CCC(c2nc3ccccc3s2)CC1,369.09373,[M+H]+,20.0,test,O=C(O)CS(=O)(=O)CCN1CCC(c2nc3ccccc3s2)CC1 +519009,O=C(O)CS(=O)(=O)CCN1CCC(c2nc3ccccc3s2)CC1,369.09373,[M+H]+,20.0,test,O=C(O)CS(=O)(=O)CCN1CCC(c2nc3ccccc3s2)CC1 +519010,O=C(O)CS(=O)(=O)CCN1CCC(c2nc3ccccc3s2)CC1,369.09373,[M+H]+,60.0,test,O=C(O)CS(=O)(=O)CCN1CCC(c2nc3ccccc3s2)CC1 +519011,O=C(O)CS(=O)(=O)CCN1CCC(c2nc3ccccc3s2)CC1,369.09373,[M+H]+,20.0,test,O=C(O)CS(=O)(=O)CCN1CCC(c2nc3ccccc3s2)CC1 +519012,O=C(O)CS(=O)(=O)CCN1CCC(c2nc3ccccc3s2)CC1,369.09373,[M+H]+,45.0,test,O=C(O)CS(=O)(=O)CCN1CCC(c2nc3ccccc3s2)CC1 +519013,Cc1c(CN(C)C(C)c2ccc(S(N)(=O)=O)cc2)cc(C(=O)O)s1,369.09373,[M+H]+,20.0,test,Cc1sc(C(=O)O)cc1CN(C)C(C)c1ccc(S(N)(=O)=O)cc1 +519014,Cc1c(CN(C)C(C)c2ccc(S(N)(=O)=O)cc2)cc(C(=O)O)s1,369.09373,[M+H]+,20.0,test,Cc1sc(C(=O)O)cc1CN(C)C(C)c1ccc(S(N)(=O)=O)cc1 +519015,Cc1c(CN(C)C(C)c2ccc(S(N)(=O)=O)cc2)cc(C(=O)O)s1,369.09373,[M+H]+,60.0,test,Cc1sc(C(=O)O)cc1CN(C)C(C)c1ccc(S(N)(=O)=O)cc1 +519016,Cc1c(CN(C)C(C)c2ccc(S(N)(=O)=O)cc2)cc(C(=O)O)s1,369.09373,[M+H]+,15.0,test,Cc1sc(C(=O)O)cc1CN(C)C(C)c1ccc(S(N)(=O)=O)cc1 +519017,Cc1c(CN(C)C(C)c2ccc(S(N)(=O)=O)cc2)cc(C(=O)O)s1,369.09373,[M+H]+,20.0,test,Cc1sc(C(=O)O)cc1CN(C)C(C)c1ccc(S(N)(=O)=O)cc1 +519018,Cc1ncc(CSSCc2cnc(C)c(O)c2CO)c(CO)c1O,367.07917,[M-H]-,20.0,test,Cc1ncc(CSSCc2cnc(C)c(O)c2CO)c(CO)c1O +519019,Cc1ncc(CSSCc2cnc(C)c(O)c2CO)c(CO)c1O,367.07917,[M-H]-,20.0,test,Cc1ncc(CSSCc2cnc(C)c(O)c2CO)c(CO)c1O +519020,Cc1ncc(CSSCc2cnc(C)c(O)c2CO)c(CO)c1O,367.07917,[M-H]-,60.0,test,Cc1ncc(CSSCc2cnc(C)c(O)c2CO)c(CO)c1O +519021,Cc1ncc(CSSCc2cnc(C)c(O)c2CO)c(CO)c1O,367.07917,[M-H]-,15.0,test,Cc1ncc(CSSCc2cnc(C)c(O)c2CO)c(CO)c1O +519022,Cc1ncc(CSSCc2cnc(C)c(O)c2CO)c(CO)c1O,367.07917,[M-H]-,20.0,test,Cc1ncc(CSSCc2cnc(C)c(O)c2CO)c(CO)c1O +519023,Cc1ncc(CSSCc2cnc(C)c(O)c2CO)c(CO)c1O,367.07917,[M-H]-,60.0,test,Cc1ncc(CSSCc2cnc(C)c(O)c2CO)c(CO)c1O +519024,Cc1ncc(CSSCc2cnc(C)c(O)c2CO)c(CO)c1O,367.07917,[M-H]-,15.0,test,Cc1ncc(CSSCc2cnc(C)c(O)c2CO)c(CO)c1O +519025,Cc1ncc(CSSCc2cnc(C)c(O)c2CO)c(CO)c1O,367.07917,[M-H]-,20.0,test,Cc1ncc(CSSCc2cnc(C)c(O)c2CO)c(CO)c1O +519026,Cc1ncc(CSSCc2cnc(C)c(O)c2CO)c(CO)c1O,403.05585,[M+Cl]-,20.0,test,Cc1ncc(CSSCc2cnc(C)c(O)c2CO)c(CO)c1O +519027,Cc1ncc(CSSCc2cnc(C)c(O)c2CO)c(CO)c1O,403.05585,[M+Cl]-,20.0,test,Cc1ncc(CSSCc2cnc(C)c(O)c2CO)c(CO)c1O +519028,Cc1ncc(CSSCc2cnc(C)c(O)c2CO)c(CO)c1O,403.05585,[M+Cl]-,60.0,test,Cc1ncc(CSSCc2cnc(C)c(O)c2CO)c(CO)c1O +519029,Cc1ncc(CSSCc2cnc(C)c(O)c2CO)c(CO)c1O,403.05585,[M+Cl]-,15.0,test,Cc1ncc(CSSCc2cnc(C)c(O)c2CO)c(CO)c1O +519030,Cc1ncc(CSSCc2cnc(C)c(O)c2CO)c(CO)c1O,403.05585,[M+Cl]-,20.0,test,Cc1ncc(CSSCc2cnc(C)c(O)c2CO)c(CO)c1O +519031,Cc1ncc(CSSCc2cnc(C)c(O)c2CO)c(CO)c1O,369.09373,[M+H]+,20.0,test,Cc1ncc(CSSCc2cnc(C)c(O)c2CO)c(CO)c1O +519032,Cc1ncc(CSSCc2cnc(C)c(O)c2CO)c(CO)c1O,369.09373,[M+H]+,20.0,test,Cc1ncc(CSSCc2cnc(C)c(O)c2CO)c(CO)c1O +519033,Cc1ncc(CSSCc2cnc(C)c(O)c2CO)c(CO)c1O,369.09373,[M+H]+,60.0,test,Cc1ncc(CSSCc2cnc(C)c(O)c2CO)c(CO)c1O +519034,Cc1ncc(CSSCc2cnc(C)c(O)c2CO)c(CO)c1O,369.09373,[M+H]+,30.0,test,Cc1ncc(CSSCc2cnc(C)c(O)c2CO)c(CO)c1O +519035,Cc1ncc(CSSCc2cnc(C)c(O)c2CO)c(CO)c1O,369.09373,[M+H]+,20.0,test,Cc1ncc(CSSCc2cnc(C)c(O)c2CO)c(CO)c1O +519036,Cc1ncc(CSSCc2cnc(C)c(O)c2CO)c(CO)c1O,367.07917,[M-H]-,20.0,test,Cc1ncc(CSSCc2cnc(C)c(O)c2CO)c(CO)c1O +519037,Cc1ncc(CSSCc2cnc(C)c(O)c2CO)c(CO)c1O,367.07917,[M-H]-,20.0,test,Cc1ncc(CSSCc2cnc(C)c(O)c2CO)c(CO)c1O +519038,Cc1ncc(CSSCc2cnc(C)c(O)c2CO)c(CO)c1O,367.07917,[M-H]-,60.0,test,Cc1ncc(CSSCc2cnc(C)c(O)c2CO)c(CO)c1O +519039,Cc1ncc(CSSCc2cnc(C)c(O)c2CO)c(CO)c1O,367.07917,[M-H]-,30.0,test,Cc1ncc(CSSCc2cnc(C)c(O)c2CO)c(CO)c1O +519040,Cc1ncc(CSSCc2cnc(C)c(O)c2CO)c(CO)c1O,367.07917,[M-H]-,20.0,test,Cc1ncc(CSSCc2cnc(C)c(O)c2CO)c(CO)c1O +519041,Cc1ncc(CSSCc2cnc(C)c(O)c2CO)c(CO)c1O,403.05585,[M+Cl]-,20.0,test,Cc1ncc(CSSCc2cnc(C)c(O)c2CO)c(CO)c1O +519042,Cc1ncc(CSSCc2cnc(C)c(O)c2CO)c(CO)c1O,403.05585,[M+Cl]-,20.0,test,Cc1ncc(CSSCc2cnc(C)c(O)c2CO)c(CO)c1O +519043,Cc1ncc(CSSCc2cnc(C)c(O)c2CO)c(CO)c1O,403.05585,[M+Cl]-,60.0,test,Cc1ncc(CSSCc2cnc(C)c(O)c2CO)c(CO)c1O +519044,Cc1ncc(CSSCc2cnc(C)c(O)c2CO)c(CO)c1O,403.05585,[M+Cl]-,15.0,test,Cc1ncc(CSSCc2cnc(C)c(O)c2CO)c(CO)c1O +519045,Cc1ncc(CSSCc2cnc(C)c(O)c2CO)c(CO)c1O,403.05585,[M+Cl]-,20.0,test,Cc1ncc(CSSCc2cnc(C)c(O)c2CO)c(CO)c1O +519046,Cc1ncc(CSSCc2cnc(C)c(O)c2CO)c(CO)c1O,369.09373,[M+H]+,20.0,test,Cc1ncc(CSSCc2cnc(C)c(O)c2CO)c(CO)c1O +519047,Cc1ncc(CSSCc2cnc(C)c(O)c2CO)c(CO)c1O,369.09373,[M+H]+,20.0,test,Cc1ncc(CSSCc2cnc(C)c(O)c2CO)c(CO)c1O +519048,Cc1ncc(CSSCc2cnc(C)c(O)c2CO)c(CO)c1O,369.09373,[M+H]+,60.0,test,Cc1ncc(CSSCc2cnc(C)c(O)c2CO)c(CO)c1O +519049,Cc1ncc(CSSCc2cnc(C)c(O)c2CO)c(CO)c1O,369.09373,[M+H]+,30.0,test,Cc1ncc(CSSCc2cnc(C)c(O)c2CO)c(CO)c1O +519050,Cc1ncc(CSSCc2cnc(C)c(O)c2CO)c(CO)c1O,369.09373,[M+H]+,20.0,test,Cc1ncc(CSSCc2cnc(C)c(O)c2CO)c(CO)c1O +519051,Cc1ncc(CSSCc2cnc(C)c(O)c2CO)c(CO)c1O,369.09373,[M+H]+,60.0,test,Cc1ncc(CSSCc2cnc(C)c(O)c2CO)c(CO)c1O +519052,Cc1ncc(CSSCc2cnc(C)c(O)c2CO)c(CO)c1O,369.09373,[M+H]+,30.0,test,Cc1ncc(CSSCc2cnc(C)c(O)c2CO)c(CO)c1O +519053,Cc1ncc(CSSCc2cnc(C)c(O)c2CO)c(CO)c1O,369.09373,[M+H]+,20.0,test,Cc1ncc(CSSCc2cnc(C)c(O)c2CO)c(CO)c1O +519054,CCN1CC(C(=O)NCc2nc3ccccc3n2C)CC1=O,299.15135,[M-H]-,20.0,test,CCN1CC(C(=O)NCc2nc3ccccc3n2C)CC1=O +519055,CCN1CC(C(=O)NCc2nc3ccccc3n2C)CC1=O,299.15135,[M-H]-,20.0,test,CCN1CC(C(=O)NCc2nc3ccccc3n2C)CC1=O +519056,CCN1CC(C(=O)NCc2nc3ccccc3n2C)CC1=O,299.15135,[M-H]-,60.0,test,CCN1CC(C(=O)NCc2nc3ccccc3n2C)CC1=O +519057,CCN1CC(C(=O)NCc2nc3ccccc3n2C)CC1=O,299.15135,[M-H]-,20.0,test,CCN1CC(C(=O)NCc2nc3ccccc3n2C)CC1=O +519058,CCN1CC(C(=O)NCc2nc3ccccc3n2C)CC1=O,299.15135,[M-H]-,45.0,test,CCN1CC(C(=O)NCc2nc3ccccc3n2C)CC1=O +519059,COc1cccc(N2CCN(C(=O)c3c(C)cn[nH]3)CC2)c1,299.15135,[M-H]-,20.0,test,COc1cccc(N2CCN(C(=O)c3[nH]ncc3C)CC2)c1 +519060,COc1cccc(N2CCN(C(=O)c3c(C)cn[nH]3)CC2)c1,299.15135,[M-H]-,20.0,test,COc1cccc(N2CCN(C(=O)c3[nH]ncc3C)CC2)c1 +519061,COc1cccc(N2CCN(C(=O)c3c(C)cn[nH]3)CC2)c1,299.15135,[M-H]-,60.0,test,COc1cccc(N2CCN(C(=O)c3[nH]ncc3C)CC2)c1 +519062,COc1cccc(N2CCN(C(=O)c3c(C)cn[nH]3)CC2)c1,299.15135,[M-H]-,30.0,test,COc1cccc(N2CCN(C(=O)c3[nH]ncc3C)CC2)c1 +519063,COc1cccc(N2CCN(C(=O)c3c(C)cn[nH]3)CC2)c1,299.15135,[M-H]-,20.0,test,COc1cccc(N2CCN(C(=O)c3[nH]ncc3C)CC2)c1 +519064,COc1cccc(N2CCN(C(=O)c3c(C)cn[nH]3)CC2)c1,345.15683,[M+FA]-,20.0,test,COc1cccc(N2CCN(C(=O)c3[nH]ncc3C)CC2)c1 +519065,COc1cccc(N2CCN(C(=O)c3c(C)cn[nH]3)CC2)c1,345.15683,[M+FA]-,20.0,test,COc1cccc(N2CCN(C(=O)c3[nH]ncc3C)CC2)c1 +519066,COc1cccc(N2CCN(C(=O)c3c(C)cn[nH]3)CC2)c1,345.15683,[M+FA]-,60.0,test,COc1cccc(N2CCN(C(=O)c3[nH]ncc3C)CC2)c1 +519067,COc1cccc(N2CCN(C(=O)c3c(C)cn[nH]3)CC2)c1,345.15683,[M+FA]-,15.0,test,COc1cccc(N2CCN(C(=O)c3[nH]ncc3C)CC2)c1 +519068,COc1cccc(N2CCN(C(=O)c3c(C)cn[nH]3)CC2)c1,345.15683,[M+FA]-,20.0,test,COc1cccc(N2CCN(C(=O)c3[nH]ncc3C)CC2)c1 +519069,Cc1noc(CCNC(=O)NC2CCCc3ccccc32)n1,335.12803,[M+Cl]-,20.0,test,Cc1noc(CCNC(=O)NC2CCCc3ccccc32)n1 +519070,Cc1noc(CCNC(=O)NC2CCCc3ccccc32)n1,345.15683,[M+FA]-,20.0,test,Cc1noc(CCNC(=O)NC2CCCc3ccccc32)n1 +519071,Cc1noc(CCNC(=O)NC2CCCc3ccccc32)n1,345.15683,[M+FA]-,20.0,test,Cc1noc(CCNC(=O)NC2CCCc3ccccc32)n1 +519072,Cc1noc(CCNC(=O)NC2CCCc3ccccc32)n1,345.15683,[M+FA]-,60.0,test,Cc1noc(CCNC(=O)NC2CCCc3ccccc32)n1 +519073,Cc1noc(CCNC(=O)NC2CCCc3ccccc32)n1,345.15683,[M+FA]-,15.0,test,Cc1noc(CCNC(=O)NC2CCCc3ccccc32)n1 +519074,Cc1noc(CCNC(=O)NC2CCCc3ccccc32)n1,345.15683,[M+FA]-,20.0,test,Cc1noc(CCNC(=O)NC2CCCc3ccccc32)n1 +519075,O=C(NC1CCC(CO)CC1)c1ncc(-c2c[nH]nc2)cc1,299.15135,[M-H]-,20.0,test,O=C(NC1CCC(CO)CC1)c1ccc(-c2cn[nH]c2)cn1 +519076,O=C(NC1CCC(CO)CC1)c1ncc(-c2c[nH]nc2)cc1,299.15135,[M-H]-,20.0,test,O=C(NC1CCC(CO)CC1)c1ccc(-c2cn[nH]c2)cn1 +519077,O=C(NC1CCC(CO)CC1)c1ncc(-c2c[nH]nc2)cc1,299.15135,[M-H]-,60.0,test,O=C(NC1CCC(CO)CC1)c1ccc(-c2cn[nH]c2)cn1 +519078,O=C(NC1CCC(CO)CC1)c1ncc(-c2c[nH]nc2)cc1,299.15135,[M-H]-,20.0,test,O=C(NC1CCC(CO)CC1)c1ccc(-c2cn[nH]c2)cn1 +519079,O=C(NC1CCC(CO)CC1)c1ncc(-c2c[nH]nc2)cc1,299.15135,[M-H]-,60.0,test,O=C(NC1CCC(CO)CC1)c1ccc(-c2cn[nH]c2)cn1 +519080,CCCn1c(NC(=O)[C@H]2CCCC(=O)N2)nc2ccccc21,299.15135,[M-H]-,20.0,test,CCCn1c(NC(=O)[C@H]2CCCC(=O)N2)nc2ccccc21 +519081,CCCn1c(NC(=O)[C@H]2CCCC(=O)N2)nc2ccccc21,299.15135,[M-H]-,20.0,test,CCCn1c(NC(=O)[C@H]2CCCC(=O)N2)nc2ccccc21 +519082,CCCn1c(NC(=O)[C@H]2CCCC(=O)N2)nc2ccccc21,299.15135,[M-H]-,60.0,test,CCCn1c(NC(=O)[C@H]2CCCC(=O)N2)nc2ccccc21 +519083,CCCn1c(NC(=O)[C@H]2CCCC(=O)N2)nc2ccccc21,299.15135,[M-H]-,20.0,test,CCCn1c(NC(=O)[C@H]2CCCC(=O)N2)nc2ccccc21 +519084,CCCn1c(NC(=O)[C@H]2CCCC(=O)N2)nc2ccccc21,299.15135,[M-H]-,45.0,test,CCCn1c(NC(=O)[C@H]2CCCC(=O)N2)nc2ccccc21 +519085,C[C@H](NC(=O)C1CCN(C)C(=O)C1)c1nc2ccccc2[nH]1,299.15135,[M-H]-,20.0,test,C[C@H](NC(=O)C1CCN(C)C(=O)C1)c1nc2ccccc2[nH]1 +519086,C[C@H](NC(=O)C1CCN(C)C(=O)C1)c1nc2ccccc2[nH]1,299.15135,[M-H]-,20.0,test,C[C@H](NC(=O)C1CCN(C)C(=O)C1)c1nc2ccccc2[nH]1 +519087,C[C@H](NC(=O)C1CCN(C)C(=O)C1)c1nc2ccccc2[nH]1,299.15135,[M-H]-,30.0,test,C[C@H](NC(=O)C1CCN(C)C(=O)C1)c1nc2ccccc2[nH]1 +519088,C[C@H](NC(=O)C1CCN(C)C(=O)C1)c1nc2ccccc2[nH]1,299.15135,[M-H]-,60.0,test,C[C@H](NC(=O)C1CCN(C)C(=O)C1)c1nc2ccccc2[nH]1 +519089,C[C@H](NC(=O)C1CCN(C)C(=O)C1)c1nc2ccccc2[nH]1,299.15135,[M-H]-,20.0,test,C[C@H](NC(=O)C1CCN(C)C(=O)C1)c1nc2ccccc2[nH]1 +519090,C[C@H](NC(=O)C1CCN(C)C(=O)C1)c1nc2ccccc2[nH]1,299.15135,[M-H]-,45.0,test,C[C@H](NC(=O)C1CCN(C)C(=O)C1)c1nc2ccccc2[nH]1 +519091,C[C@H](NC(=O)C1CCN(C)C(=O)C1)c1nc2ccccc2[nH]1,299.15135,[M-H]-,60.0,test,C[C@H](NC(=O)C1CCN(C)C(=O)C1)c1nc2ccccc2[nH]1 +519092,C[C@H](NC(=O)C1CCN(C)C(=O)C1)c1nc2ccccc2[nH]1,299.15135,[M-H]-,20.0,test,C[C@H](NC(=O)C1CCN(C)C(=O)C1)c1nc2ccccc2[nH]1 +519093,C[C@H](NC(=O)C1CCN(C)C(=O)C1)c1nc2ccccc2[nH]1,335.12803,[M+Cl]-,20.0,test,C[C@H](NC(=O)C1CCN(C)C(=O)C1)c1nc2ccccc2[nH]1 +519094,C[C@H](NC(=O)C1CCN(C)C(=O)C1)c1nc2ccccc2[nH]1,335.12803,[M+Cl]-,20.0,test,C[C@H](NC(=O)C1CCN(C)C(=O)C1)c1nc2ccccc2[nH]1 +519095,C[C@H](NC(=O)C1CCN(C)C(=O)C1)c1nc2ccccc2[nH]1,335.12803,[M+Cl]-,60.0,test,C[C@H](NC(=O)C1CCN(C)C(=O)C1)c1nc2ccccc2[nH]1 +519096,C[C@H](NC(=O)C1CCN(C)C(=O)C1)c1nc2ccccc2[nH]1,335.12803,[M+Cl]-,15.0,test,C[C@H](NC(=O)C1CCN(C)C(=O)C1)c1nc2ccccc2[nH]1 +519097,C[C@H](NC(=O)C1CCN(C)C(=O)C1)c1nc2ccccc2[nH]1,335.12803,[M+Cl]-,20.0,test,C[C@H](NC(=O)C1CCN(C)C(=O)C1)c1nc2ccccc2[nH]1 +519098,C[C@H](NC(=O)C1CCN(C)C(=O)C1)c1nc2ccccc2[nH]1,345.15683,[M+FA]-,15.0,test,C[C@H](NC(=O)C1CCN(C)C(=O)C1)c1nc2ccccc2[nH]1 +519099,C[C@H](NC(=O)C1CCN(C)C(=O)C1)c1nc2ccccc2[nH]1,345.15683,[M+FA]-,15.0,test,C[C@H](NC(=O)C1CCN(C)C(=O)C1)c1nc2ccccc2[nH]1 +519100,C[C@H](NC(=O)C1CCN(C)C(=O)C1)c1nc2ccccc2[nH]1,345.15683,[M+FA]-,20.0,test,C[C@H](NC(=O)C1CCN(C)C(=O)C1)c1nc2ccccc2[nH]1 +519101,C[C@H](NC(=O)C1CCN(C)C(=O)C1)c1nc2ccccc2[nH]1,345.15683,[M+FA]-,60.0,test,C[C@H](NC(=O)C1CCN(C)C(=O)C1)c1nc2ccccc2[nH]1 +519102,C[C@H](NC(=O)C1CCN(C)C(=O)C1)c1nc2ccccc2[nH]1,345.15683,[M+FA]-,15.0,test,C[C@H](NC(=O)C1CCN(C)C(=O)C1)c1nc2ccccc2[nH]1 +519103,CC(C)CC1C(=O)NCCN1C(=O)c1cc2c(ccnc2)[nH]1,299.15135,[M-H]-,20.0,test,CC(C)CC1C(=O)NCCN1C(=O)c1cc2cnccc2[nH]1 +519104,CC(C)CC1C(=O)NCCN1C(=O)c1cc2c(ccnc2)[nH]1,299.15135,[M-H]-,20.0,test,CC(C)CC1C(=O)NCCN1C(=O)c1cc2cnccc2[nH]1 +519105,CC(C)CC1C(=O)NCCN1C(=O)c1cc2c(ccnc2)[nH]1,299.15135,[M-H]-,60.0,test,CC(C)CC1C(=O)NCCN1C(=O)c1cc2cnccc2[nH]1 +519106,CC(C)CC1C(=O)NCCN1C(=O)c1cc2c(ccnc2)[nH]1,299.15135,[M-H]-,20.0,test,CC(C)CC1C(=O)NCCN1C(=O)c1cc2cnccc2[nH]1 +519107,CC(C)CC1C(=O)NCCN1C(=O)c1cc2c(ccnc2)[nH]1,299.15135,[M-H]-,45.0,test,CC(C)CC1C(=O)NCCN1C(=O)c1cc2cnccc2[nH]1 +519108,CC(C)CC1C(=O)NCCN1C(=O)c1cc2c(ccnc2)[nH]1,299.15135,[M-H]-,60.0,test,CC(C)CC1C(=O)NCCN1C(=O)c1cc2cnccc2[nH]1 +519109,CC(C)CC1C(=O)NCCN1C(=O)c1cc2c(ccnc2)[nH]1,299.15135,[M-H]-,20.0,test,CC(C)CC1C(=O)NCCN1C(=O)c1cc2cnccc2[nH]1 +519110,CC(C)CC1C(=O)NCCN1C(=O)c1cc2c(ccnc2)[nH]1,299.15135,[M-H]-,45.0,test,CC(C)CC1C(=O)NCCN1C(=O)c1cc2cnccc2[nH]1 +519111,O=C(O)C1CCCCN1Cc1cn(Cc2ccccc2)nn1,299.15135,[M-H]-,20.0,test,O=C(O)C1CCCCN1Cc1cn(Cc2ccccc2)nn1 +519112,O=C(O)C1CCCCN1Cc1cn(Cc2ccccc2)nn1,299.15135,[M-H]-,20.0,test,O=C(O)C1CCCCN1Cc1cn(Cc2ccccc2)nn1 +519113,O=C(O)C1CCCCN1Cc1cn(Cc2ccccc2)nn1,299.15135,[M-H]-,60.0,test,O=C(O)C1CCCCN1Cc1cn(Cc2ccccc2)nn1 +519114,O=C(O)C1CCCCN1Cc1cn(Cc2ccccc2)nn1,299.15135,[M-H]-,30.0,test,O=C(O)C1CCCCN1Cc1cn(Cc2ccccc2)nn1 +519115,O=C(O)C1CCCCN1Cc1cn(Cc2ccccc2)nn1,299.15135,[M-H]-,20.0,test,O=C(O)C1CCCCN1Cc1cn(Cc2ccccc2)nn1 +519116,CC(C)n1cnnc1CNC(=O)C1CCOc2ccccc21,299.15135,[M-H]-,20.0,test,CC(C)n1cnnc1CNC(=O)C1CCOc2ccccc21 +519117,CC(C)n1cnnc1CNC(=O)C1CCOc2ccccc21,299.15135,[M-H]-,20.0,test,CC(C)n1cnnc1CNC(=O)C1CCOc2ccccc21 +519118,CC(C)n1cnnc1CNC(=O)C1CCOc2ccccc21,299.15135,[M-H]-,60.0,test,CC(C)n1cnnc1CNC(=O)C1CCOc2ccccc21 +519119,CC(C)n1cnnc1CNC(=O)C1CCOc2ccccc21,299.15135,[M-H]-,30.0,test,CC(C)n1cnnc1CNC(=O)C1CCOc2ccccc21 +519120,CC(C)n1cnnc1CNC(=O)C1CCOc2ccccc21,299.15135,[M-H]-,20.0,test,CC(C)n1cnnc1CNC(=O)C1CCOc2ccccc21 +519121,CC(C)n1cnnc1CNC(=O)C1CCOc2ccccc21,299.15135,[M-H]-,60.0,test,CC(C)n1cnnc1CNC(=O)C1CCOc2ccccc21 +519122,CC(C)n1cnnc1CNC(=O)C1CCOc2ccccc21,299.15135,[M-H]-,30.0,test,CC(C)n1cnnc1CNC(=O)C1CCOc2ccccc21 +519123,CC(C)n1cnnc1CNC(=O)C1CCOc2ccccc21,299.15135,[M-H]-,20.0,test,CC(C)n1cnnc1CNC(=O)C1CCOc2ccccc21 +519124,CC(C)n1cnnc1CNC(=O)C1CCOc2ccccc21,345.15683,[M+FA]-,20.0,test,CC(C)n1cnnc1CNC(=O)C1CCOc2ccccc21 +519125,CC(C)n1cnnc1CNC(=O)C1CCOc2ccccc21,345.15683,[M+FA]-,20.0,test,CC(C)n1cnnc1CNC(=O)C1CCOc2ccccc21 +519126,CC(C)n1cnnc1CNC(=O)C1CCOc2ccccc21,345.15683,[M+FA]-,60.0,test,CC(C)n1cnnc1CNC(=O)C1CCOc2ccccc21 +519127,CC(C)n1cnnc1CNC(=O)C1CCOc2ccccc21,345.15683,[M+FA]-,15.0,test,CC(C)n1cnnc1CNC(=O)C1CCOc2ccccc21 +519128,CC(C)n1cnnc1CNC(=O)C1CCOc2ccccc21,345.15683,[M+FA]-,20.0,test,CC(C)n1cnnc1CNC(=O)C1CCOc2ccccc21 +519129,COc1cccc(NC(=O)NC2CCCc3nn(C)cc32)c1,299.15135,[M-H]-,30.0,test,COc1cccc(NC(=O)NC2CCCc3nn(C)cc32)c1 +519130,COc1cccc(NC(=O)NC2CCCc3nn(C)cc32)c1,299.15135,[M-H]-,30.0,test,COc1cccc(NC(=O)NC2CCCc3nn(C)cc32)c1 +519131,COc1cccc(NC(=O)NC2CCCc3nn(C)cc32)c1,299.15135,[M-H]-,20.0,test,COc1cccc(NC(=O)NC2CCCc3nn(C)cc32)c1 +519132,COc1cccc(NC(=O)NC2CCCc3nn(C)cc32)c1,299.15135,[M-H]-,60.0,test,COc1cccc(NC(=O)NC2CCCc3nn(C)cc32)c1 +519133,COc1cccc(NC(=O)NC2CCCc3nn(C)cc32)c1,299.15135,[M-H]-,30.0,test,COc1cccc(NC(=O)NC2CCCc3nn(C)cc32)c1 +519134,COc1cccc(NC(=O)NC2CCCc3nn(C)cc32)c1,335.12803,[M+Cl]-,20.0,test,COc1cccc(NC(=O)NC2CCCc3nn(C)cc32)c1 +519135,COc1cccc(NC(=O)NC2CCCc3nn(C)cc32)c1,335.12803,[M+Cl]-,15.0,test,COc1cccc(NC(=O)NC2CCCc3nn(C)cc32)c1 +519136,COc1cccc(NC(=O)NC2CCCc3nn(C)cc32)c1,345.15683,[M+FA]-,20.0,test,COc1cccc(NC(=O)NC2CCCc3nn(C)cc32)c1 +519137,COc1cccc(NC(=O)NC2CCCc3nn(C)cc32)c1,345.15683,[M+FA]-,20.0,test,COc1cccc(NC(=O)NC2CCCc3nn(C)cc32)c1 +519138,COc1cccc(NC(=O)NC2CCCc3nn(C)cc32)c1,345.15683,[M+FA]-,60.0,test,COc1cccc(NC(=O)NC2CCCc3nn(C)cc32)c1 +519139,COc1cccc(NC(=O)NC2CCCc3nn(C)cc32)c1,345.15683,[M+FA]-,15.0,test,COc1cccc(NC(=O)NC2CCCc3nn(C)cc32)c1 +519140,COc1cccc(NC(=O)NC2CCCc3nn(C)cc32)c1,345.15683,[M+FA]-,20.0,test,COc1cccc(NC(=O)NC2CCCc3nn(C)cc32)c1 +519141,COc1cccc(NC(=O)NC2CCCc3nn(C)cc32)c1,345.15683,[M+FA]-,60.0,test,COc1cccc(NC(=O)NC2CCCc3nn(C)cc32)c1 +519142,COc1cccc(NC(=O)NC2CCCc3nn(C)cc32)c1,345.15683,[M+FA]-,15.0,test,COc1cccc(NC(=O)NC2CCCc3nn(C)cc32)c1 +519143,COc1cccc(NC(=O)NC2CCCc3nn(C)cc32)c1,345.15683,[M+FA]-,20.0,test,COc1cccc(NC(=O)NC2CCCc3nn(C)cc32)c1 +519144,Cn1cc(-c2cc(C(=O)NC3CCC(O)CC3)cnc2)cn1,299.15135,[M-H]-,20.0,test,Cn1cc(-c2cncc(C(=O)NC3CCC(O)CC3)c2)cn1 +519145,Cn1cc(-c2cc(C(=O)NC3CCC(O)CC3)cnc2)cn1,299.15135,[M-H]-,20.0,test,Cn1cc(-c2cncc(C(=O)NC3CCC(O)CC3)c2)cn1 +519146,Cn1cc(-c2cc(C(=O)NC3CCC(O)CC3)cnc2)cn1,299.15135,[M-H]-,60.0,test,Cn1cc(-c2cncc(C(=O)NC3CCC(O)CC3)c2)cn1 +519147,Cn1cc(-c2cc(C(=O)NC3CCC(O)CC3)cnc2)cn1,299.15135,[M-H]-,30.0,test,Cn1cc(-c2cncc(C(=O)NC3CCC(O)CC3)c2)cn1 +519148,Cn1cc(-c2cc(C(=O)NC3CCC(O)CC3)cnc2)cn1,299.15135,[M-H]-,20.0,test,Cn1cc(-c2cncc(C(=O)NC3CCC(O)CC3)c2)cn1 +519149,Cn1cc(-c2cc(C(=O)NC3CCC(O)CC3)cnc2)cn1,299.15135,[M-H]-,60.0,test,Cn1cc(-c2cncc(C(=O)NC3CCC(O)CC3)c2)cn1 +519150,Cn1cc(-c2cc(C(=O)NC3CCC(O)CC3)cnc2)cn1,299.15135,[M-H]-,30.0,test,Cn1cc(-c2cncc(C(=O)NC3CCC(O)CC3)c2)cn1 +519151,Cn1cc(-c2cc(C(=O)NC3CCC(O)CC3)cnc2)cn1,299.15135,[M-H]-,20.0,test,Cn1cc(-c2cncc(C(=O)NC3CCC(O)CC3)c2)cn1 +519152,Cn1cc(-c2cc(C(=O)NC3CCC(O)CC3)cnc2)cn1,335.12803,[M+Cl]-,20.0,test,Cn1cc(-c2cncc(C(=O)NC3CCC(O)CC3)c2)cn1 +519153,Cn1cc(-c2cc(C(=O)NC3CCC(O)CC3)cnc2)cn1,335.12803,[M+Cl]-,15.0,test,Cn1cc(-c2cncc(C(=O)NC3CCC(O)CC3)c2)cn1 +519154,Cn1cc(-c2cc(C(=O)NC3CCC(O)CC3)cnc2)cn1,335.12803,[M+Cl]-,20.0,test,Cn1cc(-c2cncc(C(=O)NC3CCC(O)CC3)c2)cn1 +519155,Cn1cc(-c2cc(C(=O)NC3CCC(O)CC3)cnc2)cn1,335.12803,[M+Cl]-,15.0,test,Cn1cc(-c2cncc(C(=O)NC3CCC(O)CC3)c2)cn1 +519156,Cn1cc(-c2cc(C(=O)NC3CCC(O)CC3)cnc2)cn1,335.12803,[M+Cl]-,20.0,test,Cn1cc(-c2cncc(C(=O)NC3CCC(O)CC3)c2)cn1 +519157,Cn1cc(-c2cc(C(=O)NC3CCC(O)CC3)cnc2)cn1,345.15683,[M+FA]-,20.0,test,Cn1cc(-c2cncc(C(=O)NC3CCC(O)CC3)c2)cn1 +519158,Cn1cc(-c2cc(C(=O)NC3CCC(O)CC3)cnc2)cn1,345.15683,[M+FA]-,20.0,test,Cn1cc(-c2cncc(C(=O)NC3CCC(O)CC3)c2)cn1 +519159,Cn1cc(-c2cc(C(=O)NC3CCC(O)CC3)cnc2)cn1,345.15683,[M+FA]-,60.0,test,Cn1cc(-c2cncc(C(=O)NC3CCC(O)CC3)c2)cn1 +519160,Cn1cc(-c2cc(C(=O)NC3CCC(O)CC3)cnc2)cn1,345.15683,[M+FA]-,15.0,test,Cn1cc(-c2cncc(C(=O)NC3CCC(O)CC3)c2)cn1 +519161,Cn1cc(-c2cc(C(=O)NC3CCC(O)CC3)cnc2)cn1,345.15683,[M+FA]-,20.0,test,Cn1cc(-c2cncc(C(=O)NC3CCC(O)CC3)c2)cn1 +519162,Cn1cc(-c2cc(C(=O)NC3CCC(O)CC3)cnc2)cn1,345.15683,[M+FA]-,60.0,test,Cn1cc(-c2cncc(C(=O)NC3CCC(O)CC3)c2)cn1 +519163,Cn1cc(-c2cc(C(=O)NC3CCC(O)CC3)cnc2)cn1,345.15683,[M+FA]-,15.0,test,Cn1cc(-c2cncc(C(=O)NC3CCC(O)CC3)c2)cn1 +519164,Cn1cc(-c2cc(C(=O)NC3CCC(O)CC3)cnc2)cn1,345.15683,[M+FA]-,20.0,test,Cn1cc(-c2cncc(C(=O)NC3CCC(O)CC3)c2)cn1 +519165,Cc1c(C(=O)N2CCCN(C)CC2)c(-c2cnccc2)no1,301.1659,[M+H]+,20.0,test,Cc1onc(-c2cccnc2)c1C(=O)N1CCCN(C)CC1 +519166,Cc1c(C(=O)N2CCCN(C)CC2)c(-c2cnccc2)no1,301.1659,[M+H]+,20.0,test,Cc1onc(-c2cccnc2)c1C(=O)N1CCCN(C)CC1 +519167,Cc1c(C(=O)N2CCCN(C)CC2)c(-c2cnccc2)no1,301.1659,[M+H]+,60.0,test,Cc1onc(-c2cccnc2)c1C(=O)N1CCCN(C)CC1 +519168,Cc1c(C(=O)N2CCCN(C)CC2)c(-c2cnccc2)no1,301.1659,[M+H]+,30.0,test,Cc1onc(-c2cccnc2)c1C(=O)N1CCCN(C)CC1 +519169,Cc1c(C(=O)N2CCCN(C)CC2)c(-c2cnccc2)no1,301.1659,[M+H]+,20.0,test,Cc1onc(-c2cccnc2)c1C(=O)N1CCCN(C)CC1 +519170,Cc1c(C(=O)N2CCCN(C)CC2)c(-c2cnccc2)no1,301.1659,[M+H]+,60.0,test,Cc1onc(-c2cccnc2)c1C(=O)N1CCCN(C)CC1 +519171,Cc1c(C(=O)N2CCCN(C)CC2)c(-c2cnccc2)no1,301.1659,[M+H]+,30.0,test,Cc1onc(-c2cccnc2)c1C(=O)N1CCCN(C)CC1 +519172,Cc1c(C(=O)N2CCCN(C)CC2)c(-c2cnccc2)no1,301.1659,[M+H]+,20.0,test,Cc1onc(-c2cccnc2)c1C(=O)N1CCCN(C)CC1 +519173,COc1c(C(=O)N2CCC(n3ccnc3)CC2)ccc(C)n1,301.1659,[M+H]+,20.0,test,COc1nc(C)ccc1C(=O)N1CCC(n2ccnc2)CC1 +519174,COc1c(C(=O)N2CCC(n3ccnc3)CC2)ccc(C)n1,301.1659,[M+H]+,20.0,test,COc1nc(C)ccc1C(=O)N1CCC(n2ccnc2)CC1 +519175,COc1c(C(=O)N2CCC(n3ccnc3)CC2)ccc(C)n1,301.1659,[M+H]+,30.0,test,COc1nc(C)ccc1C(=O)N1CCC(n2ccnc2)CC1 +519176,COc1c(C(=O)N2CCC(n3ccnc3)CC2)ccc(C)n1,301.1659,[M+H]+,60.0,test,COc1nc(C)ccc1C(=O)N1CCC(n2ccnc2)CC1 +519177,COc1c(C(=O)N2CCC(n3ccnc3)CC2)ccc(C)n1,301.1659,[M+H]+,15.0,test,COc1nc(C)ccc1C(=O)N1CCC(n2ccnc2)CC1 +519178,COc1c(C(=O)N2CCC(n3ccnc3)CC2)ccc(C)n1,301.1659,[M+H]+,20.0,test,COc1nc(C)ccc1C(=O)N1CCC(n2ccnc2)CC1 +519179,COc1c(C(=O)N2CCC(n3ccnc3)CC2)ccc(C)n1,301.1659,[M+H]+,60.0,test,COc1nc(C)ccc1C(=O)N1CCC(n2ccnc2)CC1 +519180,COc1c(C(=O)N2CCC(n3ccnc3)CC2)ccc(C)n1,301.1659,[M+H]+,20.0,test,COc1nc(C)ccc1C(=O)N1CCC(n2ccnc2)CC1 +519181,O=C(NCc1nc(-c2ccccc2)no1)N1CCCCCC1,301.1659,[M+H]+,20.0,test,O=C(NCc1nc(-c2ccccc2)no1)N1CCCCCC1 +519182,O=C(NCc1nc(-c2ccccc2)no1)N1CCCCCC1,301.1659,[M+H]+,20.0,test,O=C(NCc1nc(-c2ccccc2)no1)N1CCCCCC1 +519183,O=C(NCc1nc(-c2ccccc2)no1)N1CCCCCC1,301.1659,[M+H]+,60.0,test,O=C(NCc1nc(-c2ccccc2)no1)N1CCCCCC1 +519184,O=C(NCc1nc(-c2ccccc2)no1)N1CCCCCC1,301.1659,[M+H]+,15.0,test,O=C(NCc1nc(-c2ccccc2)no1)N1CCCCCC1 +519185,O=C(NCc1nc(-c2ccccc2)no1)N1CCCCCC1,301.1659,[M+H]+,20.0,test,O=C(NCc1nc(-c2ccccc2)no1)N1CCCCCC1 +519186,CCCn1c(NC(=O)[C@H]2CCCC(=O)N2)nc2ccccc21,265.14478,[M+H-2H2O]+,20.0,test,CCCn1c(NC(=O)[C@H]2CCCC(=O)N2)nc2ccccc21 +519187,CCCn1c(NC(=O)[C@H]2CCCC(=O)N2)nc2ccccc21,265.14478,[M+H-2H2O]+,20.0,test,CCCn1c(NC(=O)[C@H]2CCCC(=O)N2)nc2ccccc21 +519188,CCCn1c(NC(=O)[C@H]2CCCC(=O)N2)nc2ccccc21,265.14478,[M+H-2H2O]+,60.0,test,CCCn1c(NC(=O)[C@H]2CCCC(=O)N2)nc2ccccc21 +519189,CCCn1c(NC(=O)[C@H]2CCCC(=O)N2)nc2ccccc21,265.14478,[M+H-2H2O]+,20.0,test,CCCn1c(NC(=O)[C@H]2CCCC(=O)N2)nc2ccccc21 +519190,CCCn1c(NC(=O)[C@H]2CCCC(=O)N2)nc2ccccc21,265.14478,[M+H-2H2O]+,45.0,test,CCCn1c(NC(=O)[C@H]2CCCC(=O)N2)nc2ccccc21 +519191,CCCn1c(NC(=O)[C@H]2CCCC(=O)N2)nc2ccccc21,301.1659,[M+H]+,20.0,test,CCCn1c(NC(=O)[C@H]2CCCC(=O)N2)nc2ccccc21 +519192,CCCn1c(NC(=O)[C@H]2CCCC(=O)N2)nc2ccccc21,301.1659,[M+H]+,20.0,test,CCCn1c(NC(=O)[C@H]2CCCC(=O)N2)nc2ccccc21 +519193,CCCn1c(NC(=O)[C@H]2CCCC(=O)N2)nc2ccccc21,301.1659,[M+H]+,60.0,test,CCCn1c(NC(=O)[C@H]2CCCC(=O)N2)nc2ccccc21 +519194,CCCn1c(NC(=O)[C@H]2CCCC(=O)N2)nc2ccccc21,301.1659,[M+H]+,20.0,test,CCCn1c(NC(=O)[C@H]2CCCC(=O)N2)nc2ccccc21 +519195,CCCn1c(NC(=O)[C@H]2CCCC(=O)N2)nc2ccccc21,301.1659,[M+H]+,45.0,test,CCCn1c(NC(=O)[C@H]2CCCC(=O)N2)nc2ccccc21 +519196,CN(C(=O)NCc1noc(-c2ccccc2)n1)C1CCCC1,301.1659,[M+H]+,20.0,test,CN(C(=O)NCc1noc(-c2ccccc2)n1)C1CCCC1 +519197,CN(C(=O)NCc1noc(-c2ccccc2)n1)C1CCCC1,301.1659,[M+H]+,20.0,test,CN(C(=O)NCc1noc(-c2ccccc2)n1)C1CCCC1 +519198,CN(C(=O)NCc1noc(-c2ccccc2)n1)C1CCCC1,301.1659,[M+H]+,60.0,test,CN(C(=O)NCc1noc(-c2ccccc2)n1)C1CCCC1 +519199,CN(C(=O)NCc1noc(-c2ccccc2)n1)C1CCCC1,301.1659,[M+H]+,30.0,test,CN(C(=O)NCc1noc(-c2ccccc2)n1)C1CCCC1 +519200,CN(C(=O)NCc1noc(-c2ccccc2)n1)C1CCCC1,301.1659,[M+H]+,20.0,test,CN(C(=O)NCc1noc(-c2ccccc2)n1)C1CCCC1 +519201,CN(C(=O)NCc1noc(-c2ccccc2)n1)C1CCCC1,301.1659,[M+H]+,60.0,test,CN(C(=O)NCc1noc(-c2ccccc2)n1)C1CCCC1 +519202,CN(C(=O)NCc1noc(-c2ccccc2)n1)C1CCCC1,301.1659,[M+H]+,30.0,test,CN(C(=O)NCc1noc(-c2ccccc2)n1)C1CCCC1 +519203,CN(C(=O)NCc1noc(-c2ccccc2)n1)C1CCCC1,301.1659,[M+H]+,20.0,test,CN(C(=O)NCc1noc(-c2ccccc2)n1)C1CCCC1 +519204,COc1cccc(N2CCN(C(=O)c3c(C)cn[nH]3)CC2)c1,301.1659,[M+H]+,20.0,test,COc1cccc(N2CCN(C(=O)c3[nH]ncc3C)CC2)c1 +519205,COc1cccc(N2CCN(C(=O)c3c(C)cn[nH]3)CC2)c1,301.1659,[M+H]+,20.0,test,COc1cccc(N2CCN(C(=O)c3[nH]ncc3C)CC2)c1 +519206,COc1cccc(N2CCN(C(=O)c3c(C)cn[nH]3)CC2)c1,301.1659,[M+H]+,60.0,test,COc1cccc(N2CCN(C(=O)c3[nH]ncc3C)CC2)c1 +519207,COc1cccc(N2CCN(C(=O)c3c(C)cn[nH]3)CC2)c1,301.1659,[M+H]+,30.0,test,COc1cccc(N2CCN(C(=O)c3[nH]ncc3C)CC2)c1 +519208,COc1cccc(N2CCN(C(=O)c3c(C)cn[nH]3)CC2)c1,301.1659,[M+H]+,20.0,test,COc1cccc(N2CCN(C(=O)c3[nH]ncc3C)CC2)c1 +519209,COc1cccc(N2CCN(C(=O)c3c(C)cn[nH]3)CC2)c1,301.1659,[M+H]+,60.0,test,COc1cccc(N2CCN(C(=O)c3[nH]ncc3C)CC2)c1 +519210,COc1cccc(N2CCN(C(=O)c3c(C)cn[nH]3)CC2)c1,301.1659,[M+H]+,30.0,test,COc1cccc(N2CCN(C(=O)c3[nH]ncc3C)CC2)c1 +519211,COc1cccc(N2CCN(C(=O)c3c(C)cn[nH]3)CC2)c1,301.1659,[M+H]+,20.0,test,COc1cccc(N2CCN(C(=O)c3[nH]ncc3C)CC2)c1 +519212,c1cc(OC2CCN(Cc3n[nH]c4c3COCC4)C2)cnc1,301.1659,[M+H]+,20.0,test,c1cncc(OC2CCN(Cc3n[nH]c4c3COCC4)C2)c1 +519213,c1cc(OC2CCN(Cc3n[nH]c4c3COCC4)C2)cnc1,301.1659,[M+H]+,20.0,test,c1cncc(OC2CCN(Cc3n[nH]c4c3COCC4)C2)c1 +519214,c1cc(OC2CCN(Cc3n[nH]c4c3COCC4)C2)cnc1,301.1659,[M+H]+,60.0,test,c1cncc(OC2CCN(Cc3n[nH]c4c3COCC4)C2)c1 +519215,c1cc(OC2CCN(Cc3n[nH]c4c3COCC4)C2)cnc1,301.1659,[M+H]+,30.0,test,c1cncc(OC2CCN(Cc3n[nH]c4c3COCC4)C2)c1 +519216,c1cc(OC2CCN(Cc3n[nH]c4c3COCC4)C2)cnc1,301.1659,[M+H]+,20.0,test,c1cncc(OC2CCN(Cc3n[nH]c4c3COCC4)C2)c1 +519217,c1cc(OC2CCN(Cc3n[nH]c4c3COCC4)C2)cnc1,301.1659,[M+H]+,60.0,test,c1cncc(OC2CCN(Cc3n[nH]c4c3COCC4)C2)c1 +519218,c1cc(OC2CCN(Cc3n[nH]c4c3COCC4)C2)cnc1,301.1659,[M+H]+,30.0,test,c1cncc(OC2CCN(Cc3n[nH]c4c3COCC4)C2)c1 +519219,c1cc(OC2CCN(Cc3n[nH]c4c3COCC4)C2)cnc1,301.1659,[M+H]+,20.0,test,c1cncc(OC2CCN(Cc3n[nH]c4c3COCC4)C2)c1 +519220,O=C(Nc1ccc(-n2ccc(=O)[nH]2)cc1)N1CCCCCC1,301.1659,[M+H]+,20.0,test,O=C(Nc1ccc(-n2ccc(=O)[nH]2)cc1)N1CCCCCC1 +519221,O=C(Nc1ccc(-n2ccc(=O)[nH]2)cc1)N1CCCCCC1,301.1659,[M+H]+,20.0,test,O=C(Nc1ccc(-n2ccc(=O)[nH]2)cc1)N1CCCCCC1 +519222,O=C(Nc1ccc(-n2ccc(=O)[nH]2)cc1)N1CCCCCC1,301.1659,[M+H]+,60.0,test,O=C(Nc1ccc(-n2ccc(=O)[nH]2)cc1)N1CCCCCC1 +519223,O=C(Nc1ccc(-n2ccc(=O)[nH]2)cc1)N1CCCCCC1,301.1659,[M+H]+,30.0,test,O=C(Nc1ccc(-n2ccc(=O)[nH]2)cc1)N1CCCCCC1 +519224,O=C(Nc1ccc(-n2ccc(=O)[nH]2)cc1)N1CCCCCC1,301.1659,[M+H]+,20.0,test,O=C(Nc1ccc(-n2ccc(=O)[nH]2)cc1)N1CCCCCC1 +519225,O=C(Nc1ccc(-n2ccc(=O)[nH]2)cc1)N1CCCCCC1,301.1659,[M+H]+,45.0,test,O=C(Nc1ccc(-n2ccc(=O)[nH]2)cc1)N1CCCCCC1 +519226,O=C(Nc1ccc(-n2ccc(=O)[nH]2)cc1)N1CCCCCC1,301.1659,[M+H]+,60.0,test,O=C(Nc1ccc(-n2ccc(=O)[nH]2)cc1)N1CCCCCC1 +519227,O=C(Nc1ccc(-n2ccc(=O)[nH]2)cc1)N1CCCCCC1,301.1659,[M+H]+,20.0,test,O=C(Nc1ccc(-n2ccc(=O)[nH]2)cc1)N1CCCCCC1 +519228,CCC1(C)COCCN1C(=O)c1nccc(-n2cccn2)c1,301.1659,[M+H]+,15.0,test,CCC1(C)COCCN1C(=O)c1cc(-n2cccn2)ccn1 +519229,CCC1(C)COCCN1C(=O)c1nccc(-n2cccn2)c1,301.1659,[M+H]+,15.0,test,CCC1(C)COCCN1C(=O)c1cc(-n2cccn2)ccn1 +519230,CCC1(C)COCCN1C(=O)c1nccc(-n2cccn2)c1,301.1659,[M+H]+,20.0,test,CCC1(C)COCCN1C(=O)c1cc(-n2cccn2)ccn1 +519231,CCC1(C)COCCN1C(=O)c1nccc(-n2cccn2)c1,301.1659,[M+H]+,60.0,test,CCC1(C)COCCN1C(=O)c1cc(-n2cccn2)ccn1 +519232,CCC1(C)COCCN1C(=O)c1nccc(-n2cccn2)c1,301.1659,[M+H]+,15.0,test,CCC1(C)COCCN1C(=O)c1cc(-n2cccn2)ccn1 +519233,CCC1(C)COCCN1C(=O)c1nccc(-n2cccn2)c1,301.1659,[M+H]+,20.0,test,CCC1(C)COCCN1C(=O)c1cc(-n2cccn2)ccn1 +519234,CCC1(C)COCCN1C(=O)c1nccc(-n2cccn2)c1,301.1659,[M+H]+,60.0,test,CCC1(C)COCCN1C(=O)c1cc(-n2cccn2)ccn1 +519235,CCC1(C)COCCN1C(=O)c1nccc(-n2cccn2)c1,301.1659,[M+H]+,15.0,test,CCC1(C)COCCN1C(=O)c1cc(-n2cccn2)ccn1 +519236,O=C(N1CCCC1)N1CCN(c2nc3ccccc3o2)CC1,301.1659,[M+H]+,20.0,test,O=C(N1CCCC1)N1CCN(c2nc3ccccc3o2)CC1 +519237,O=C(N1CCCC1)N1CCN(c2nc3ccccc3o2)CC1,301.1659,[M+H]+,20.0,test,O=C(N1CCCC1)N1CCN(c2nc3ccccc3o2)CC1 +519238,O=C(N1CCCC1)N1CCN(c2nc3ccccc3o2)CC1,301.1659,[M+H]+,60.0,test,O=C(N1CCCC1)N1CCN(c2nc3ccccc3o2)CC1 +519239,O=C(N1CCCC1)N1CCN(c2nc3ccccc3o2)CC1,301.1659,[M+H]+,30.0,test,O=C(N1CCCC1)N1CCN(c2nc3ccccc3o2)CC1 +519240,O=C(N1CCCC1)N1CCN(c2nc3ccccc3o2)CC1,301.1659,[M+H]+,20.0,test,O=C(N1CCCC1)N1CCN(c2nc3ccccc3o2)CC1 +519241,O=C(N1CCCC1)N1CCN(c2nc3ccccc3o2)CC1,301.1659,[M+H]+,60.0,test,O=C(N1CCCC1)N1CCN(c2nc3ccccc3o2)CC1 +519242,O=C(N1CCCC1)N1CCN(c2nc3ccccc3o2)CC1,301.1659,[M+H]+,30.0,test,O=C(N1CCCC1)N1CCN(c2nc3ccccc3o2)CC1 +519243,O=C(N1CCCC1)N1CCN(c2nc3ccccc3o2)CC1,301.1659,[M+H]+,20.0,test,O=C(N1CCCC1)N1CCN(c2nc3ccccc3o2)CC1 +519244,COc1cccc(NC(=O)NC2CCCc3nn(C)cc32)c1,301.1659,[M+H]+,20.0,test,COc1cccc(NC(=O)NC2CCCc3nn(C)cc32)c1 +519245,COc1cccc(NC(=O)NC2CCCc3nn(C)cc32)c1,301.1659,[M+H]+,20.0,test,COc1cccc(NC(=O)NC2CCCc3nn(C)cc32)c1 +519246,COc1cccc(NC(=O)NC2CCCc3nn(C)cc32)c1,301.1659,[M+H]+,60.0,test,COc1cccc(NC(=O)NC2CCCc3nn(C)cc32)c1 +519247,COc1cccc(NC(=O)NC2CCCc3nn(C)cc32)c1,301.1659,[M+H]+,30.0,test,COc1cccc(NC(=O)NC2CCCc3nn(C)cc32)c1 +519248,COc1cccc(NC(=O)NC2CCCc3nn(C)cc32)c1,301.1659,[M+H]+,20.0,test,COc1cccc(NC(=O)NC2CCCc3nn(C)cc32)c1 +519249,Cn1cc(-c2cc(C(=O)NC3CCC(O)CC3)cnc2)cn1,301.1659,[M+H]+,45.0,test,Cn1cc(-c2cncc(C(=O)NC3CCC(O)CC3)c2)cn1 +519250,Cn1cc(-c2cc(C(=O)NC3CCC(O)CC3)cnc2)cn1,301.1659,[M+H]+,45.0,test,Cn1cc(-c2cncc(C(=O)NC3CCC(O)CC3)c2)cn1 +519251,Cn1cc(-c2cc(C(=O)NC3CCC(O)CC3)cnc2)cn1,301.1659,[M+H]+,20.0,test,Cn1cc(-c2cncc(C(=O)NC3CCC(O)CC3)c2)cn1 +519252,Cn1cc(-c2cc(C(=O)NC3CCC(O)CC3)cnc2)cn1,301.1659,[M+H]+,60.0,test,Cn1cc(-c2cncc(C(=O)NC3CCC(O)CC3)c2)cn1 +519253,Cn1cc(-c2cc(C(=O)NC3CCC(O)CC3)cnc2)cn1,301.1659,[M+H]+,45.0,test,Cn1cc(-c2cncc(C(=O)NC3CCC(O)CC3)c2)cn1 +519254,CC(C)CC1C(=O)NCCN1C(=O)c1cc2c(ccnc2)[nH]1,301.1659,[M+H]+,20.0,test,CC(C)CC1C(=O)NCCN1C(=O)c1cc2cnccc2[nH]1 +519255,CC(C)CC1C(=O)NCCN1C(=O)c1cc2c(ccnc2)[nH]1,301.1659,[M+H]+,20.0,test,CC(C)CC1C(=O)NCCN1C(=O)c1cc2cnccc2[nH]1 +519256,CC(C)CC1C(=O)NCCN1C(=O)c1cc2c(ccnc2)[nH]1,301.1659,[M+H]+,60.0,test,CC(C)CC1C(=O)NCCN1C(=O)c1cc2cnccc2[nH]1 +519257,CC(C)CC1C(=O)NCCN1C(=O)c1cc2c(ccnc2)[nH]1,301.1659,[M+H]+,20.0,test,CC(C)CC1C(=O)NCCN1C(=O)c1cc2cnccc2[nH]1 +519258,CC(C)CC1C(=O)NCCN1C(=O)c1cc2c(ccnc2)[nH]1,301.1659,[M+H]+,45.0,test,CC(C)CC1C(=O)NCCN1C(=O)c1cc2cnccc2[nH]1 +519259,c1ccc(-n2ncnc2CN2CCOC3(CCOC3)C2)cc1,301.1659,[M+H]+,20.0,test,c1ccc(-n2ncnc2CN2CCOC3(CCOC3)C2)cc1 +519260,c1ccc(-n2ncnc2CN2CCOC3(CCOC3)C2)cc1,301.1659,[M+H]+,20.0,test,c1ccc(-n2ncnc2CN2CCOC3(CCOC3)C2)cc1 +519261,c1ccc(-n2ncnc2CN2CCOC3(CCOC3)C2)cc1,301.1659,[M+H]+,60.0,test,c1ccc(-n2ncnc2CN2CCOC3(CCOC3)C2)cc1 +519262,c1ccc(-n2ncnc2CN2CCOC3(CCOC3)C2)cc1,301.1659,[M+H]+,30.0,test,c1ccc(-n2ncnc2CN2CCOC3(CCOC3)C2)cc1 +519263,c1ccc(-n2ncnc2CN2CCOC3(CCOC3)C2)cc1,301.1659,[M+H]+,20.0,test,c1ccc(-n2ncnc2CN2CCOC3(CCOC3)C2)cc1 +519264,c1ccc(-n2ncnc2CN2CCOC3(CCOC3)C2)cc1,301.1659,[M+H]+,60.0,test,c1ccc(-n2ncnc2CN2CCOC3(CCOC3)C2)cc1 +519265,c1ccc(-n2ncnc2CN2CCOC3(CCOC3)C2)cc1,301.1659,[M+H]+,30.0,test,c1ccc(-n2ncnc2CN2CCOC3(CCOC3)C2)cc1 +519266,c1ccc(-n2ncnc2CN2CCOC3(CCOC3)C2)cc1,301.1659,[M+H]+,20.0,test,c1ccc(-n2ncnc2CN2CCOC3(CCOC3)C2)cc1 +519267,CC(C)c1c(C(=O)N2CCN(c3nnccc3)CC2)occ1,301.1659,[M+H]+,20.0,test,CC(C)c1ccoc1C(=O)N1CCN(c2cccnn2)CC1 +519268,CC(C)c1c(C(=O)N2CCN(c3nnccc3)CC2)occ1,301.1659,[M+H]+,20.0,test,CC(C)c1ccoc1C(=O)N1CCN(c2cccnn2)CC1 +519269,CC(C)c1c(C(=O)N2CCN(c3nnccc3)CC2)occ1,301.1659,[M+H]+,60.0,test,CC(C)c1ccoc1C(=O)N1CCN(c2cccnn2)CC1 +519270,CC(C)c1c(C(=O)N2CCN(c3nnccc3)CC2)occ1,301.1659,[M+H]+,30.0,test,CC(C)c1ccoc1C(=O)N1CCN(c2cccnn2)CC1 +519271,CC(C)c1c(C(=O)N2CCN(c3nnccc3)CC2)occ1,301.1659,[M+H]+,20.0,test,CC(C)c1ccoc1C(=O)N1CCN(c2cccnn2)CC1 +519272,CC(C)c1c(C(=O)N2CCN(c3nnccc3)CC2)occ1,301.1659,[M+H]+,60.0,test,CC(C)c1ccoc1C(=O)N1CCN(c2cccnn2)CC1 +519273,CC(C)c1c(C(=O)N2CCN(c3nnccc3)CC2)occ1,301.1659,[M+H]+,30.0,test,CC(C)c1ccoc1C(=O)N1CCN(c2cccnn2)CC1 +519274,CC(C)c1c(C(=O)N2CCN(c3nnccc3)CC2)occ1,301.1659,[M+H]+,20.0,test,CC(C)c1ccoc1C(=O)N1CCN(c2cccnn2)CC1 +519275,Cc1noc(CCNC(=O)NC2CCCc3ccccc32)n1,301.1659,[M+H]+,20.0,test,Cc1noc(CCNC(=O)NC2CCCc3ccccc32)n1 +519276,Cc1noc(CCNC(=O)NC2CCCc3ccccc32)n1,301.1659,[M+H]+,20.0,test,Cc1noc(CCNC(=O)NC2CCCc3ccccc32)n1 +519277,Cc1noc(CCNC(=O)NC2CCCc3ccccc32)n1,301.1659,[M+H]+,60.0,test,Cc1noc(CCNC(=O)NC2CCCc3ccccc32)n1 +519278,Cc1noc(CCNC(=O)NC2CCCc3ccccc32)n1,301.1659,[M+H]+,15.0,test,Cc1noc(CCNC(=O)NC2CCCc3ccccc32)n1 +519279,Cc1noc(CCNC(=O)NC2CCCc3ccccc32)n1,301.1659,[M+H]+,20.0,test,Cc1noc(CCNC(=O)NC2CCCc3ccccc32)n1 +519280,C[C@H](NC(=O)C1CCN(C)C(=O)C1)c1nc2ccccc2[nH]1,301.1659,[M+H]+,20.0,test,C[C@H](NC(=O)C1CCN(C)C(=O)C1)c1nc2ccccc2[nH]1 +519281,C[C@H](NC(=O)C1CCN(C)C(=O)C1)c1nc2ccccc2[nH]1,301.1659,[M+H]+,20.0,test,C[C@H](NC(=O)C1CCN(C)C(=O)C1)c1nc2ccccc2[nH]1 +519282,C[C@H](NC(=O)C1CCN(C)C(=O)C1)c1nc2ccccc2[nH]1,301.1659,[M+H]+,60.0,test,C[C@H](NC(=O)C1CCN(C)C(=O)C1)c1nc2ccccc2[nH]1 +519283,C[C@H](NC(=O)C1CCN(C)C(=O)C1)c1nc2ccccc2[nH]1,301.1659,[M+H]+,30.0,test,C[C@H](NC(=O)C1CCN(C)C(=O)C1)c1nc2ccccc2[nH]1 +519284,C[C@H](NC(=O)C1CCN(C)C(=O)C1)c1nc2ccccc2[nH]1,301.1659,[M+H]+,20.0,test,C[C@H](NC(=O)C1CCN(C)C(=O)C1)c1nc2ccccc2[nH]1 +519285,C[C@H](NC(=O)C1CCN(C)C(=O)C1)c1nc2ccccc2[nH]1,301.1659,[M+H]+,60.0,test,C[C@H](NC(=O)C1CCN(C)C(=O)C1)c1nc2ccccc2[nH]1 +519286,C[C@H](NC(=O)C1CCN(C)C(=O)C1)c1nc2ccccc2[nH]1,301.1659,[M+H]+,30.0,test,C[C@H](NC(=O)C1CCN(C)C(=O)C1)c1nc2ccccc2[nH]1 +519287,C[C@H](NC(=O)C1CCN(C)C(=O)C1)c1nc2ccccc2[nH]1,301.1659,[M+H]+,20.0,test,C[C@H](NC(=O)C1CCN(C)C(=O)C1)c1nc2ccccc2[nH]1 +519288,Cn1cc(-c2c(C(=O)N3CC4CCCC4(N)C3)occ2)cn1,301.1659,[M+H]+,20.0,test,Cn1cc(-c2ccoc2C(=O)N2CC3CCCC3(N)C2)cn1 +519289,Cn1cc(-c2c(C(=O)N3CC4CCCC4(N)C3)occ2)cn1,301.1659,[M+H]+,20.0,test,Cn1cc(-c2ccoc2C(=O)N2CC3CCCC3(N)C2)cn1 +519290,Cn1cc(-c2c(C(=O)N3CC4CCCC4(N)C3)occ2)cn1,301.1659,[M+H]+,60.0,test,Cn1cc(-c2ccoc2C(=O)N2CC3CCCC3(N)C2)cn1 +519291,Cn1cc(-c2c(C(=O)N3CC4CCCC4(N)C3)occ2)cn1,301.1659,[M+H]+,30.0,test,Cn1cc(-c2ccoc2C(=O)N2CC3CCCC3(N)C2)cn1 +519292,Cn1cc(-c2c(C(=O)N3CC4CCCC4(N)C3)occ2)cn1,301.1659,[M+H]+,20.0,test,Cn1cc(-c2ccoc2C(=O)N2CC3CCCC3(N)C2)cn1 +519293,Cn1cc(-c2c(C(=O)N3CC4CCCC4(N)C3)occ2)cn1,301.1659,[M+H]+,60.0,test,Cn1cc(-c2ccoc2C(=O)N2CC3CCCC3(N)C2)cn1 +519294,Cn1cc(-c2c(C(=O)N3CC4CCCC4(N)C3)occ2)cn1,301.1659,[M+H]+,30.0,test,Cn1cc(-c2ccoc2C(=O)N2CC3CCCC3(N)C2)cn1 +519295,Cn1cc(-c2c(C(=O)N3CC4CCCC4(N)C3)occ2)cn1,301.1659,[M+H]+,20.0,test,Cn1cc(-c2ccoc2C(=O)N2CC3CCCC3(N)C2)cn1 +519296,CCN1CC(C(=O)NCc2nc3ccccc3n2C)CC1=O,301.1659,[M+H]+,20.0,test,CCN1CC(C(=O)NCc2nc3ccccc3n2C)CC1=O +519297,CCN1CC(C(=O)NCc2nc3ccccc3n2C)CC1=O,301.1659,[M+H]+,20.0,test,CCN1CC(C(=O)NCc2nc3ccccc3n2C)CC1=O +519298,CCN1CC(C(=O)NCc2nc3ccccc3n2C)CC1=O,301.1659,[M+H]+,60.0,test,CCN1CC(C(=O)NCc2nc3ccccc3n2C)CC1=O +519299,CCN1CC(C(=O)NCc2nc3ccccc3n2C)CC1=O,301.1659,[M+H]+,30.0,test,CCN1CC(C(=O)NCc2nc3ccccc3n2C)CC1=O +519300,CCN1CC(C(=O)NCc2nc3ccccc3n2C)CC1=O,301.1659,[M+H]+,20.0,test,CCN1CC(C(=O)NCc2nc3ccccc3n2C)CC1=O +519301,CCN1CC(C(=O)NCc2nc3ccccc3n2C)CC1=O,301.1659,[M+H]+,60.0,test,CCN1CC(C(=O)NCc2nc3ccccc3n2C)CC1=O +519302,CCN1CC(C(=O)NCc2nc3ccccc3n2C)CC1=O,301.1659,[M+H]+,30.0,test,CCN1CC(C(=O)NCc2nc3ccccc3n2C)CC1=O +519303,CCN1CC(C(=O)NCc2nc3ccccc3n2C)CC1=O,301.1659,[M+H]+,20.0,test,CCN1CC(C(=O)NCc2nc3ccccc3n2C)CC1=O +519304,OC1c2ccccc2CC1n1cc(CN2CCOCC2)nn1,301.1659,[M+H]+,20.0,test,OC1c2ccccc2CC1n1cc(CN2CCOCC2)nn1 +519305,OC1c2ccccc2CC1n1cc(CN2CCOCC2)nn1,301.1659,[M+H]+,20.0,test,OC1c2ccccc2CC1n1cc(CN2CCOCC2)nn1 +519306,OC1c2ccccc2CC1n1cc(CN2CCOCC2)nn1,301.1659,[M+H]+,60.0,test,OC1c2ccccc2CC1n1cc(CN2CCOCC2)nn1 +519307,OC1c2ccccc2CC1n1cc(CN2CCOCC2)nn1,301.1659,[M+H]+,30.0,test,OC1c2ccccc2CC1n1cc(CN2CCOCC2)nn1 +519308,OC1c2ccccc2CC1n1cc(CN2CCOCC2)nn1,301.1659,[M+H]+,20.0,test,OC1c2ccccc2CC1n1cc(CN2CCOCC2)nn1 +519309,OC1c2ccccc2CC1n1cc(CN2CCOCC2)nn1,301.1659,[M+H]+,60.0,test,OC1c2ccccc2CC1n1cc(CN2CCOCC2)nn1 +519310,OC1c2ccccc2CC1n1cc(CN2CCOCC2)nn1,301.1659,[M+H]+,30.0,test,OC1c2ccccc2CC1n1cc(CN2CCOCC2)nn1 +519311,OC1c2ccccc2CC1n1cc(CN2CCOCC2)nn1,301.1659,[M+H]+,20.0,test,OC1c2ccccc2CC1n1cc(CN2CCOCC2)nn1 +519312,Cc1nonc1C(=O)N1CCN(C)C(Cc2ccccc2)C1,301.1659,[M+H]+,20.0,test,Cc1nonc1C(=O)N1CCN(C)C(Cc2ccccc2)C1 +519313,Cc1nonc1C(=O)N1CCN(C)C(Cc2ccccc2)C1,301.1659,[M+H]+,20.0,test,Cc1nonc1C(=O)N1CCN(C)C(Cc2ccccc2)C1 +519314,Cc1nonc1C(=O)N1CCN(C)C(Cc2ccccc2)C1,301.1659,[M+H]+,60.0,test,Cc1nonc1C(=O)N1CCN(C)C(Cc2ccccc2)C1 +519315,Cc1nonc1C(=O)N1CCN(C)C(Cc2ccccc2)C1,301.1659,[M+H]+,30.0,test,Cc1nonc1C(=O)N1CCN(C)C(Cc2ccccc2)C1 +519316,Cc1nonc1C(=O)N1CCN(C)C(Cc2ccccc2)C1,301.1659,[M+H]+,20.0,test,Cc1nonc1C(=O)N1CCN(C)C(Cc2ccccc2)C1 +519317,Cc1nonc1C(=O)N1CCN(C)C(Cc2ccccc2)C1,301.1659,[M+H]+,60.0,test,Cc1nonc1C(=O)N1CCN(C)C(Cc2ccccc2)C1 +519318,Cc1nonc1C(=O)N1CCN(C)C(Cc2ccccc2)C1,301.1659,[M+H]+,30.0,test,Cc1nonc1C(=O)N1CCN(C)C(Cc2ccccc2)C1 +519319,Cc1nonc1C(=O)N1CCN(C)C(Cc2ccccc2)C1,301.1659,[M+H]+,20.0,test,Cc1nonc1C(=O)N1CCN(C)C(Cc2ccccc2)C1 +519320,O=C(NC1CCC(CO)CC1)c1ncc(-c2c[nH]nc2)cc1,301.1659,[M+H]+,20.0,test,O=C(NC1CCC(CO)CC1)c1ccc(-c2cn[nH]c2)cn1 +519321,O=C(NC1CCC(CO)CC1)c1ncc(-c2c[nH]nc2)cc1,301.1659,[M+H]+,20.0,test,O=C(NC1CCC(CO)CC1)c1ccc(-c2cn[nH]c2)cn1 +519322,O=C(NC1CCC(CO)CC1)c1ncc(-c2c[nH]nc2)cc1,301.1659,[M+H]+,60.0,test,O=C(NC1CCC(CO)CC1)c1ccc(-c2cn[nH]c2)cn1 +519323,O=C(NC1CCC(CO)CC1)c1ncc(-c2c[nH]nc2)cc1,301.1659,[M+H]+,30.0,test,O=C(NC1CCC(CO)CC1)c1ccc(-c2cn[nH]c2)cn1 +519324,O=C(NC1CCC(CO)CC1)c1ncc(-c2c[nH]nc2)cc1,301.1659,[M+H]+,20.0,test,O=C(NC1CCC(CO)CC1)c1ccc(-c2cn[nH]c2)cn1 +519325,O=C(NC1CCC(CO)CC1)c1ncc(-c2c[nH]nc2)cc1,301.1659,[M+H]+,60.0,test,O=C(NC1CCC(CO)CC1)c1ccc(-c2cn[nH]c2)cn1 +519326,O=C(NC1CCC(CO)CC1)c1ncc(-c2c[nH]nc2)cc1,301.1659,[M+H]+,30.0,test,O=C(NC1CCC(CO)CC1)c1ccc(-c2cn[nH]c2)cn1 +519327,O=C(NC1CCC(CO)CC1)c1ncc(-c2c[nH]nc2)cc1,301.1659,[M+H]+,20.0,test,O=C(NC1CCC(CO)CC1)c1ccc(-c2cn[nH]c2)cn1 +519328,CC(C)(C)n1cc(C(=O)N2CC(CO)c3ccccc32)nn1,301.1659,[M+H]+,15.0,test,CC(C)(C)n1cc(C(=O)N2CC(CO)c3ccccc32)nn1 +519329,CC(C)(C)n1cc(C(=O)N2CC(CO)c3ccccc32)nn1,301.1659,[M+H]+,15.0,test,CC(C)(C)n1cc(C(=O)N2CC(CO)c3ccccc32)nn1 +519330,CC(C)(C)n1cc(C(=O)N2CC(CO)c3ccccc32)nn1,301.1659,[M+H]+,20.0,test,CC(C)(C)n1cc(C(=O)N2CC(CO)c3ccccc32)nn1 +519331,CC(C)(C)n1cc(C(=O)N2CC(CO)c3ccccc32)nn1,301.1659,[M+H]+,60.0,test,CC(C)(C)n1cc(C(=O)N2CC(CO)c3ccccc32)nn1 +519332,CC(C)(C)n1cc(C(=O)N2CC(CO)c3ccccc32)nn1,301.1659,[M+H]+,15.0,test,CC(C)(C)n1cc(C(=O)N2CC(CO)c3ccccc32)nn1 +519333,O=C(O)C1CCCCN1Cc1cn(Cc2ccccc2)nn1,301.1659,[M+H]+,20.0,test,O=C(O)C1CCCCN1Cc1cn(Cc2ccccc2)nn1 +519334,O=C(O)C1CCCCN1Cc1cn(Cc2ccccc2)nn1,301.1659,[M+H]+,20.0,test,O=C(O)C1CCCCN1Cc1cn(Cc2ccccc2)nn1 +519335,O=C(O)C1CCCCN1Cc1cn(Cc2ccccc2)nn1,301.1659,[M+H]+,60.0,test,O=C(O)C1CCCCN1Cc1cn(Cc2ccccc2)nn1 +519336,O=C(O)C1CCCCN1Cc1cn(Cc2ccccc2)nn1,301.1659,[M+H]+,30.0,test,O=C(O)C1CCCCN1Cc1cn(Cc2ccccc2)nn1 +519337,O=C(O)C1CCCCN1Cc1cn(Cc2ccccc2)nn1,301.1659,[M+H]+,20.0,test,O=C(O)C1CCCCN1Cc1cn(Cc2ccccc2)nn1 +519338,Cc1nc(-c2ccccc2NC(=O)N2CCCCCC2)no1,301.1659,[M+H]+,20.0,test,Cc1nc(-c2ccccc2NC(=O)N2CCCCCC2)no1 +519339,Cc1nc(-c2ccccc2NC(=O)N2CCCCCC2)no1,301.1659,[M+H]+,20.0,test,Cc1nc(-c2ccccc2NC(=O)N2CCCCCC2)no1 +519340,Cc1nc(-c2ccccc2NC(=O)N2CCCCCC2)no1,301.1659,[M+H]+,60.0,test,Cc1nc(-c2ccccc2NC(=O)N2CCCCCC2)no1 +519341,Cc1nc(-c2ccccc2NC(=O)N2CCCCCC2)no1,301.1659,[M+H]+,15.0,test,Cc1nc(-c2ccccc2NC(=O)N2CCCCCC2)no1 +519342,Cc1nc(-c2ccccc2NC(=O)N2CCCCCC2)no1,301.1659,[M+H]+,20.0,test,Cc1nc(-c2ccccc2NC(=O)N2CCCCCC2)no1 +519343,Cc1nc(-c2ccccc2NC(=O)N2CCCCCC2)no1,301.1659,[M+H]+,60.0,test,Cc1nc(-c2ccccc2NC(=O)N2CCCCCC2)no1 +519344,Cc1nc(-c2ccccc2NC(=O)N2CCCCCC2)no1,301.1659,[M+H]+,15.0,test,Cc1nc(-c2ccccc2NC(=O)N2CCCCCC2)no1 +519345,Cc1nc(-c2ccccc2NC(=O)N2CCCCCC2)no1,301.1659,[M+H]+,20.0,test,Cc1nc(-c2ccccc2NC(=O)N2CCCCCC2)no1 +519346,CC(=O)N(C)CC(=O)N1CCCc2c3ncn(C)c3ccc21,301.1659,[M+H]+,20.0,test,CC(=O)N(C)CC(=O)N1CCCc2c1ccc1c2ncn1C +519347,CC(=O)N(C)CC(=O)N1CCCc2c3ncn(C)c3ccc21,301.1659,[M+H]+,20.0,test,CC(=O)N(C)CC(=O)N1CCCc2c1ccc1c2ncn1C +519348,CC(=O)N(C)CC(=O)N1CCCc2c3ncn(C)c3ccc21,301.1659,[M+H]+,60.0,test,CC(=O)N(C)CC(=O)N1CCCc2c1ccc1c2ncn1C +519349,CC(=O)N(C)CC(=O)N1CCCc2c3ncn(C)c3ccc21,301.1659,[M+H]+,15.0,test,CC(=O)N(C)CC(=O)N1CCCc2c1ccc1c2ncn1C +519350,CC(=O)N(C)CC(=O)N1CCCc2c3ncn(C)c3ccc21,301.1659,[M+H]+,20.0,test,CC(=O)N(C)CC(=O)N1CCCc2c1ccc1c2ncn1C +519351,CCC1(C)COCCN1C(=O)c1ccc(-n2cnnc2)cc1,301.1659,[M+H]+,20.0,test,CCC1(C)COCCN1C(=O)c1ccc(-n2cnnc2)cc1 +519352,CCC1(C)COCCN1C(=O)c1ccc(-n2cnnc2)cc1,301.1659,[M+H]+,20.0,test,CCC1(C)COCCN1C(=O)c1ccc(-n2cnnc2)cc1 +519353,CCC1(C)COCCN1C(=O)c1ccc(-n2cnnc2)cc1,301.1659,[M+H]+,60.0,test,CCC1(C)COCCN1C(=O)c1ccc(-n2cnnc2)cc1 +519354,CCC1(C)COCCN1C(=O)c1ccc(-n2cnnc2)cc1,301.1659,[M+H]+,20.0,test,CCC1(C)COCCN1C(=O)c1ccc(-n2cnnc2)cc1 +519355,CCC1(C)COCCN1C(=O)c1ccc(-n2cnnc2)cc1,301.1659,[M+H]+,60.0,test,CCC1(C)COCCN1C(=O)c1ccc(-n2cnnc2)cc1 +519356,CCC1(C)COCCN1C(=O)c1ccc(-n2cnnc2)cc1,301.1659,[M+H]+,20.0,test,CCC1(C)COCCN1C(=O)c1ccc(-n2cnnc2)cc1 +519357,CC(C)n1cnnc1CNC(=O)C1CCOc2ccccc21,301.1659,[M+H]+,20.0,test,CC(C)n1cnnc1CNC(=O)C1CCOc2ccccc21 +519358,CC(C)n1cnnc1CNC(=O)C1CCOc2ccccc21,301.1659,[M+H]+,20.0,test,CC(C)n1cnnc1CNC(=O)C1CCOc2ccccc21 +519359,CC(C)n1cnnc1CNC(=O)C1CCOc2ccccc21,301.1659,[M+H]+,60.0,test,CC(C)n1cnnc1CNC(=O)C1CCOc2ccccc21 +519360,CC(C)n1cnnc1CNC(=O)C1CCOc2ccccc21,301.1659,[M+H]+,30.0,test,CC(C)n1cnnc1CNC(=O)C1CCOc2ccccc21 +519361,CC(C)n1cnnc1CNC(=O)C1CCOc2ccccc21,301.1659,[M+H]+,20.0,test,CC(C)n1cnnc1CNC(=O)C1CCOc2ccccc21 +519362,CC(C)n1cnnc1CNC(=O)C1CCOc2ccccc21,301.1659,[M+H]+,60.0,test,CC(C)n1cnnc1CNC(=O)C1CCOc2ccccc21 +519363,CC(C)n1cnnc1CNC(=O)C1CCOc2ccccc21,301.1659,[M+H]+,30.0,test,CC(C)n1cnnc1CNC(=O)C1CCOc2ccccc21 +519364,CC(C)n1cnnc1CNC(=O)C1CCOc2ccccc21,301.1659,[M+H]+,20.0,test,CC(C)n1cnnc1CNC(=O)C1CCOc2ccccc21 +519365,Cc1nc2ccccc2n1CC(=O)N1CC(=O)NCC1(C)C,301.1659,[M+H]+,20.0,test,Cc1nc2ccccc2n1CC(=O)N1CC(=O)NCC1(C)C +519366,Cc1nc2ccccc2n1CC(=O)N1CC(=O)NCC1(C)C,301.1659,[M+H]+,20.0,test,Cc1nc2ccccc2n1CC(=O)N1CC(=O)NCC1(C)C +519367,Cc1nc2ccccc2n1CC(=O)N1CC(=O)NCC1(C)C,301.1659,[M+H]+,60.0,test,Cc1nc2ccccc2n1CC(=O)N1CC(=O)NCC1(C)C +519368,Cc1nc2ccccc2n1CC(=O)N1CC(=O)NCC1(C)C,301.1659,[M+H]+,20.0,test,Cc1nc2ccccc2n1CC(=O)N1CC(=O)NCC1(C)C +519369,Cc1nc2ccccc2n1CC(=O)N1CC(=O)NCC1(C)C,301.1659,[M+H]+,45.0,test,Cc1nc2ccccc2n1CC(=O)N1CC(=O)NCC1(C)C +519370,Cc1nc2ccccc2n1CC(=O)N1CC(=O)NCC1(C)C,301.1659,[M+H]+,60.0,test,Cc1nc2ccccc2n1CC(=O)N1CC(=O)NCC1(C)C +519371,Cc1nc2ccccc2n1CC(=O)N1CC(=O)NCC1(C)C,301.1659,[M+H]+,20.0,test,Cc1nc2ccccc2n1CC(=O)N1CC(=O)NCC1(C)C +519372,Cc1nc2ccccc2n1CC(=O)N1CC(=O)NCC1(C)C,301.1659,[M+H]+,45.0,test,Cc1nc2ccccc2n1CC(=O)N1CC(=O)NCC1(C)C +519373,CC(C)c1cc(C(=O)N2CCN(c3ccccn3)CC2)no1,301.1659,[M+H]+,20.0,test,CC(C)c1cc(C(=O)N2CCN(c3ccccn3)CC2)no1 +519374,CC(C)c1cc(C(=O)N2CCN(c3ccccn3)CC2)no1,301.1659,[M+H]+,20.0,test,CC(C)c1cc(C(=O)N2CCN(c3ccccn3)CC2)no1 +519375,CC(C)c1cc(C(=O)N2CCN(c3ccccn3)CC2)no1,301.1659,[M+H]+,60.0,test,CC(C)c1cc(C(=O)N2CCN(c3ccccn3)CC2)no1 +519376,CC(C)c1cc(C(=O)N2CCN(c3ccccn3)CC2)no1,301.1659,[M+H]+,20.0,test,CC(C)c1cc(C(=O)N2CCN(c3ccccn3)CC2)no1 +519377,CC(C)c1cc(C(=O)N2CCN(c3ccccn3)CC2)no1,301.1659,[M+H]+,45.0,test,CC(C)c1cc(C(=O)N2CCN(c3ccccn3)CC2)no1 +519378,CC(C)c1cc(C(=O)N2CCN(c3ccccn3)CC2)no1,301.1659,[M+H]+,60.0,test,CC(C)c1cc(C(=O)N2CCN(c3ccccn3)CC2)no1 +519379,CC(C)c1cc(C(=O)N2CCN(c3ccccn3)CC2)no1,301.1659,[M+H]+,20.0,test,CC(C)c1cc(C(=O)N2CCN(c3ccccn3)CC2)no1 +519380,CC(C)c1cc(C(=O)N2CCN(c3ccccn3)CC2)no1,301.1659,[M+H]+,45.0,test,CC(C)c1cc(C(=O)N2CCN(c3ccccn3)CC2)no1 +519381,CCOc1ncc(C(=O)N2CC(Cn3ccnc3C)C2)cc1,301.1659,[M+H]+,20.0,test,CCOc1ccc(C(=O)N2CC(Cn3ccnc3C)C2)cn1 +519382,CCOc1ncc(C(=O)N2CC(Cn3ccnc3C)C2)cc1,301.1659,[M+H]+,20.0,test,CCOc1ccc(C(=O)N2CC(Cn3ccnc3C)C2)cn1 +519383,CCOc1ncc(C(=O)N2CC(Cn3ccnc3C)C2)cc1,301.1659,[M+H]+,30.0,test,CCOc1ccc(C(=O)N2CC(Cn3ccnc3C)C2)cn1 +519384,CCOc1ncc(C(=O)N2CC(Cn3ccnc3C)C2)cc1,301.1659,[M+H]+,60.0,test,CCOc1ccc(C(=O)N2CC(Cn3ccnc3C)C2)cn1 +519385,CCOc1ncc(C(=O)N2CC(Cn3ccnc3C)C2)cc1,301.1659,[M+H]+,20.0,test,CCOc1ccc(C(=O)N2CC(Cn3ccnc3C)C2)cn1 +519386,CCOc1ncc(C(=O)N2CC(Cn3ccnc3C)C2)cc1,301.1659,[M+H]+,45.0,test,CCOc1ccc(C(=O)N2CC(Cn3ccnc3C)C2)cn1 +519387,CCOc1ncc(C(=O)N2CC(Cn3ccnc3C)C2)cc1,301.1659,[M+H]+,60.0,test,CCOc1ccc(C(=O)N2CC(Cn3ccnc3C)C2)cn1 +519388,CCOc1ncc(C(=O)N2CC(Cn3ccnc3C)C2)cc1,301.1659,[M+H]+,20.0,test,CCOc1ccc(C(=O)N2CC(Cn3ccnc3C)C2)cn1 +519389,O=C(NC1CCN(c2n[nH]c(C3CC3)c2)CC1)c1ccco1,301.1659,[M+H]+,20.0,test,O=C(NC1CCN(c2cc(C3CC3)[nH]n2)CC1)c1ccco1 +519390,O=C(NC1CCN(c2n[nH]c(C3CC3)c2)CC1)c1ccco1,301.1659,[M+H]+,20.0,test,O=C(NC1CCN(c2cc(C3CC3)[nH]n2)CC1)c1ccco1 +519391,O=C(NC1CCN(c2n[nH]c(C3CC3)c2)CC1)c1ccco1,301.1659,[M+H]+,60.0,test,O=C(NC1CCN(c2cc(C3CC3)[nH]n2)CC1)c1ccco1 +519392,O=C(NC1CCN(c2n[nH]c(C3CC3)c2)CC1)c1ccco1,301.1659,[M+H]+,20.0,test,O=C(NC1CCN(c2cc(C3CC3)[nH]n2)CC1)c1ccco1 +519393,O=C(NC1CCN(c2n[nH]c(C3CC3)c2)CC1)c1ccco1,301.1659,[M+H]+,45.0,test,O=C(NC1CCN(c2cc(C3CC3)[nH]n2)CC1)c1ccco1 +519394,COc1ccc(CC(=O)NCc2nc(N(C)C)ncc2)cc1,301.1659,[M+H]+,20.0,test,COc1ccc(CC(=O)NCc2ccnc(N(C)C)n2)cc1 +519395,COc1ccc(CC(=O)NCc2nc(N(C)C)ncc2)cc1,301.1659,[M+H]+,20.0,test,COc1ccc(CC(=O)NCc2ccnc(N(C)C)n2)cc1 +519396,COc1ccc(CC(=O)NCc2nc(N(C)C)ncc2)cc1,301.1659,[M+H]+,60.0,test,COc1ccc(CC(=O)NCc2ccnc(N(C)C)n2)cc1 +519397,COc1ccc(CC(=O)NCc2nc(N(C)C)ncc2)cc1,301.1659,[M+H]+,15.0,test,COc1ccc(CC(=O)NCc2ccnc(N(C)C)n2)cc1 +519398,COc1ccc(CC(=O)NCc2nc(N(C)C)ncc2)cc1,301.1659,[M+H]+,20.0,test,COc1ccc(CC(=O)NCc2ccnc(N(C)C)n2)cc1 +519399,COc1cccc(C(=O)N2CCn3c(nnc3C(C)C)C2)c1,301.1659,[M+H]+,20.0,test,COc1cccc(C(=O)N2CCn3c(nnc3C(C)C)C2)c1 +519400,COc1cccc(C(=O)N2CCn3c(nnc3C(C)C)C2)c1,301.1659,[M+H]+,20.0,test,COc1cccc(C(=O)N2CCn3c(nnc3C(C)C)C2)c1 +519401,COc1cccc(C(=O)N2CCn3c(nnc3C(C)C)C2)c1,301.1659,[M+H]+,30.0,test,COc1cccc(C(=O)N2CCn3c(nnc3C(C)C)C2)c1 +519402,COc1cccc(C(=O)N2CCn3c(nnc3C(C)C)C2)c1,301.1659,[M+H]+,60.0,test,COc1cccc(C(=O)N2CCn3c(nnc3C(C)C)C2)c1 +519403,COc1cccc(C(=O)N2CCn3c(nnc3C(C)C)C2)c1,301.1659,[M+H]+,20.0,test,COc1cccc(C(=O)N2CCn3c(nnc3C(C)C)C2)c1 +519404,COc1cccc(C(=O)N2CCn3c(nnc3C(C)C)C2)c1,301.1659,[M+H]+,45.0,test,COc1cccc(C(=O)N2CCn3c(nnc3C(C)C)C2)c1 +519405,COc1cccc(C(=O)N2CCn3c(nnc3C(C)C)C2)c1,301.1659,[M+H]+,60.0,test,COc1cccc(C(=O)N2CCn3c(nnc3C(C)C)C2)c1 +519406,COc1cccc(C(=O)N2CCn3c(nnc3C(C)C)C2)c1,301.1659,[M+H]+,20.0,test,COc1cccc(C(=O)N2CCn3c(nnc3C(C)C)C2)c1 +519407,Cc1ccc(NC(=O)NCCCn2ncccc2=O)c(C)c1,345.15683,[M+FA]-,20.0,test,Cc1ccc(NC(=O)NCCCn2ncccc2=O)c(C)c1 +519408,Cc1ccc(NC(=O)NCCCn2ncccc2=O)c(C)c1,345.15683,[M+FA]-,60.0,test,Cc1ccc(NC(=O)NCCCn2ncccc2=O)c(C)c1 +519409,Cc1ccc(NC(=O)NCCCn2ncccc2=O)c(C)c1,345.15683,[M+FA]-,15.0,test,Cc1ccc(NC(=O)NCCCn2ncccc2=O)c(C)c1 +519410,Cc1ccc(NC(=O)NCCCn2ncccc2=O)c(C)c1,345.15683,[M+FA]-,20.0,test,Cc1ccc(NC(=O)NCCCn2ncccc2=O)c(C)c1 +519411,O=C(CNC(=O)C1CCCCC1)Nc1nc2ccccc2[nH]1,299.15135,[M-H]-,20.0,test,O=C(CNC(=O)C1CCCCC1)Nc1nc2ccccc2[nH]1 +519412,O=C(CNC(=O)C1CCCCC1)Nc1nc2ccccc2[nH]1,299.15135,[M-H]-,20.0,test,O=C(CNC(=O)C1CCCCC1)Nc1nc2ccccc2[nH]1 +519413,O=C(CNC(=O)C1CCCCC1)Nc1nc2ccccc2[nH]1,299.15135,[M-H]-,60.0,test,O=C(CNC(=O)C1CCCCC1)Nc1nc2ccccc2[nH]1 +519414,O=C(CNC(=O)C1CCCCC1)Nc1nc2ccccc2[nH]1,299.15135,[M-H]-,30.0,test,O=C(CNC(=O)C1CCCCC1)Nc1nc2ccccc2[nH]1 +519415,O=C(CNC(=O)C1CCCCC1)Nc1nc2ccccc2[nH]1,299.15135,[M-H]-,20.0,test,O=C(CNC(=O)C1CCCCC1)Nc1nc2ccccc2[nH]1 +519416,O=C(CNC(=O)C1CCCCC1)Nc1nc2ccccc2[nH]1,299.15135,[M-H]-,30.0,test,O=C(CNC(=O)C1CCCCC1)Nc1nc2ccccc2[nH]1 +519417,O=C(CNC(=O)C1CCCCC1)Nc1nc2ccccc2[nH]1,299.15135,[M-H]-,20.0,test,O=C(CNC(=O)C1CCCCC1)Nc1nc2ccccc2[nH]1 +519418,O=C(CNC(=O)C1CCCCC1)Nc1nc2ccccc2[nH]1,299.15135,[M-H]-,60.0,test,O=C(CNC(=O)C1CCCCC1)Nc1nc2ccccc2[nH]1 +519419,CCOc1ncccc1CNC(=O)c1n[nH]c2c1CCCC2,299.15135,[M-H]-,20.0,test,CCOc1ncccc1CNC(=O)c1n[nH]c2c1CCCC2 +519420,CCOc1ncccc1CNC(=O)c1n[nH]c2c1CCCC2,299.15135,[M-H]-,20.0,test,CCOc1ncccc1CNC(=O)c1n[nH]c2c1CCCC2 +519421,CCOc1ncccc1CNC(=O)c1n[nH]c2c1CCCC2,299.15135,[M-H]-,45.0,test,CCOc1ncccc1CNC(=O)c1n[nH]c2c1CCCC2 +519422,CCOc1ncccc1CNC(=O)c1n[nH]c2c1CCCC2,299.15135,[M-H]-,60.0,test,CCOc1ncccc1CNC(=O)c1n[nH]c2c1CCCC2 +519423,CCOc1ncccc1CNC(=O)c1n[nH]c2c1CCCC2,299.15135,[M-H]-,20.0,test,CCOc1ncccc1CNC(=O)c1n[nH]c2c1CCCC2 +519424,CCOc1ncccc1CNC(=O)c1n[nH]c2c1CCCC2,345.15683,[M+FA]-,20.0,test,CCOc1ncccc1CNC(=O)c1n[nH]c2c1CCCC2 +519425,CCOc1ncccc1CNC(=O)c1n[nH]c2c1CCCC2,345.15683,[M+FA]-,20.0,test,CCOc1ncccc1CNC(=O)c1n[nH]c2c1CCCC2 +519426,CCOc1ncccc1CNC(=O)c1n[nH]c2c1CCCC2,345.15683,[M+FA]-,15.0,test,CCOc1ncccc1CNC(=O)c1n[nH]c2c1CCCC2 +519427,CCOc1ncccc1CNC(=O)c1n[nH]c2c1CCCC2,345.15683,[M+FA]-,60.0,test,CCOc1ncccc1CNC(=O)c1n[nH]c2c1CCCC2 +519428,CCOc1ncccc1CNC(=O)c1n[nH]c2c1CCCC2,345.15683,[M+FA]-,20.0,test,CCOc1ncccc1CNC(=O)c1n[nH]c2c1CCCC2 +519429,COc1ccc(/C=N/NC(=O)c2cc(C(C)(C)C)[nH]n2)cc1,299.15135,[M-H]-,20.0,test,COc1ccc(/C=N/NC(=O)c2cc(C(C)(C)C)[nH]n2)cc1 +519430,COc1ccc(/C=N/NC(=O)c2cc(C(C)(C)C)[nH]n2)cc1,299.15135,[M-H]-,20.0,test,COc1ccc(/C=N/NC(=O)c2cc(C(C)(C)C)[nH]n2)cc1 +519431,COc1ccc(/C=N/NC(=O)c2cc(C(C)(C)C)[nH]n2)cc1,299.15135,[M-H]-,60.0,test,COc1ccc(/C=N/NC(=O)c2cc(C(C)(C)C)[nH]n2)cc1 +519432,COc1ccc(/C=N/NC(=O)c2cc(C(C)(C)C)[nH]n2)cc1,299.15135,[M-H]-,30.0,test,COc1ccc(/C=N/NC(=O)c2cc(C(C)(C)C)[nH]n2)cc1 +519433,COc1ccc(/C=N/NC(=O)c2cc(C(C)(C)C)[nH]n2)cc1,299.15135,[M-H]-,20.0,test,COc1ccc(/C=N/NC(=O)c2cc(C(C)(C)C)[nH]n2)cc1 +519434,COc1ccc(/C=N/NC(=O)c2cc(C(C)(C)C)[nH]n2)cc1,299.15135,[M-H]-,20.0,test,COc1ccc(/C=N/NC(=O)c2cc(C(C)(C)C)[nH]n2)cc1 +519435,COc1ccc(/C=N/NC(=O)c2cc(C(C)(C)C)[nH]n2)cc1,299.15135,[M-H]-,30.0,test,COc1ccc(/C=N/NC(=O)c2cc(C(C)(C)C)[nH]n2)cc1 +519436,COc1ccc(/C=N/NC(=O)c2cc(C(C)(C)C)[nH]n2)cc1,299.15135,[M-H]-,60.0,test,COc1ccc(/C=N/NC(=O)c2cc(C(C)(C)C)[nH]n2)cc1 +519437,COc1ccc(/C=N/NC(=O)c2cc(C(C)(C)C)[nH]n2)cc1,335.12803,[M+Cl]-,15.0,test,COc1ccc(/C=N/NC(=O)c2cc(C(C)(C)C)[nH]n2)cc1 +519438,COc1ccc(/C=N/NC(=O)c2cc(C(C)(C)C)[nH]n2)cc1,335.12803,[M+Cl]-,15.0,test,COc1ccc(/C=N/NC(=O)c2cc(C(C)(C)C)[nH]n2)cc1 +519439,COc1ccc(/C=N/NC(=O)c2cc(C(C)(C)C)[nH]n2)cc1,335.12803,[M+Cl]-,20.0,test,COc1ccc(/C=N/NC(=O)c2cc(C(C)(C)C)[nH]n2)cc1 +519440,COc1ccc(/C=N/NC(=O)c2cc(C(C)(C)C)[nH]n2)cc1,335.12803,[M+Cl]-,60.0,test,COc1ccc(/C=N/NC(=O)c2cc(C(C)(C)C)[nH]n2)cc1 +519441,COc1ccc(/C=N/NC(=O)c2cc(C(C)(C)C)[nH]n2)cc1,335.12803,[M+Cl]-,15.0,test,COc1ccc(/C=N/NC(=O)c2cc(C(C)(C)C)[nH]n2)cc1 +519442,COc1ccc(/C=N/NC(=O)c2cc(C(C)(C)C)[nH]n2)cc1,345.15683,[M+FA]-,20.0,test,COc1ccc(/C=N/NC(=O)c2cc(C(C)(C)C)[nH]n2)cc1 +519443,COc1ccc(/C=N/NC(=O)c2cc(C(C)(C)C)[nH]n2)cc1,345.15683,[M+FA]-,20.0,test,COc1ccc(/C=N/NC(=O)c2cc(C(C)(C)C)[nH]n2)cc1 +519444,COc1ccc(/C=N/NC(=O)c2cc(C(C)(C)C)[nH]n2)cc1,345.15683,[M+FA]-,60.0,test,COc1ccc(/C=N/NC(=O)c2cc(C(C)(C)C)[nH]n2)cc1 +519445,COc1ccc(/C=N/NC(=O)c2cc(C(C)(C)C)[nH]n2)cc1,345.15683,[M+FA]-,15.0,test,COc1ccc(/C=N/NC(=O)c2cc(C(C)(C)C)[nH]n2)cc1 +519446,COc1ccc(/C=N/NC(=O)c2cc(C(C)(C)C)[nH]n2)cc1,345.15683,[M+FA]-,20.0,test,COc1ccc(/C=N/NC(=O)c2cc(C(C)(C)C)[nH]n2)cc1 +519447,O=C(NC1CCOCC1)N1CC(n2cnc3ccccc32)C1,345.15683,[M+FA]-,20.0,test,O=C(NC1CCOCC1)N1CC(n2cnc3ccccc32)C1 +519448,O=C(Nc1ccccc1)Nc1cnn(CC2CCOCC2)c1,299.15135,[M-H]-,20.0,test,O=C(Nc1ccccc1)Nc1cnn(CC2CCOCC2)c1 +519449,O=C(Nc1ccccc1)Nc1cnn(CC2CCOCC2)c1,299.15135,[M-H]-,20.0,test,O=C(Nc1ccccc1)Nc1cnn(CC2CCOCC2)c1 +519450,O=C(Nc1ccccc1)Nc1cnn(CC2CCOCC2)c1,299.15135,[M-H]-,60.0,test,O=C(Nc1ccccc1)Nc1cnn(CC2CCOCC2)c1 +519451,O=C(Nc1ccccc1)Nc1cnn(CC2CCOCC2)c1,299.15135,[M-H]-,15.0,test,O=C(Nc1ccccc1)Nc1cnn(CC2CCOCC2)c1 +519452,O=C(Nc1ccccc1)Nc1cnn(CC2CCOCC2)c1,299.15135,[M-H]-,20.0,test,O=C(Nc1ccccc1)Nc1cnn(CC2CCOCC2)c1 +519453,O=C(Nc1ccccc1)Nc1cnn(CC2CCOCC2)c1,299.15135,[M-H]-,15.0,test,O=C(Nc1ccccc1)Nc1cnn(CC2CCOCC2)c1 +519454,O=C(Nc1ccccc1)Nc1cnn(CC2CCOCC2)c1,299.15135,[M-H]-,20.0,test,O=C(Nc1ccccc1)Nc1cnn(CC2CCOCC2)c1 +519455,O=C(Nc1ccccc1)Nc1cnn(CC2CCOCC2)c1,299.15135,[M-H]-,60.0,test,O=C(Nc1ccccc1)Nc1cnn(CC2CCOCC2)c1 +519456,O=C(Nc1ccccc1)Nc1cnn(CC2CCOCC2)c1,335.12803,[M+Cl]-,20.0,test,O=C(Nc1ccccc1)Nc1cnn(CC2CCOCC2)c1 +519457,O=C(Nc1ccccc1)Nc1cnn(CC2CCOCC2)c1,335.12803,[M+Cl]-,20.0,test,O=C(Nc1ccccc1)Nc1cnn(CC2CCOCC2)c1 +519458,O=C(Nc1ccccc1)Nc1cnn(CC2CCOCC2)c1,335.12803,[M+Cl]-,60.0,test,O=C(Nc1ccccc1)Nc1cnn(CC2CCOCC2)c1 +519459,O=C(Nc1ccccc1)Nc1cnn(CC2CCOCC2)c1,335.12803,[M+Cl]-,15.0,test,O=C(Nc1ccccc1)Nc1cnn(CC2CCOCC2)c1 +519460,O=C(Nc1ccccc1)Nc1cnn(CC2CCOCC2)c1,335.12803,[M+Cl]-,20.0,test,O=C(Nc1ccccc1)Nc1cnn(CC2CCOCC2)c1 +519461,O=C(Nc1ccccc1)Nc1cnn(CC2CCOCC2)c1,345.15683,[M+FA]-,20.0,test,O=C(Nc1ccccc1)Nc1cnn(CC2CCOCC2)c1 +519462,O=C(Nc1ccccc1)Nc1cnn(CC2CCOCC2)c1,345.15683,[M+FA]-,20.0,test,O=C(Nc1ccccc1)Nc1cnn(CC2CCOCC2)c1 +519463,O=C(Nc1ccccc1)Nc1cnn(CC2CCOCC2)c1,345.15683,[M+FA]-,60.0,test,O=C(Nc1ccccc1)Nc1cnn(CC2CCOCC2)c1 +519464,O=C(Nc1ccccc1)Nc1cnn(CC2CCOCC2)c1,345.15683,[M+FA]-,15.0,test,O=C(Nc1ccccc1)Nc1cnn(CC2CCOCC2)c1 +519465,O=C(Nc1ccccc1)Nc1cnn(CC2CCOCC2)c1,345.15683,[M+FA]-,20.0,test,O=C(Nc1ccccc1)Nc1cnn(CC2CCOCC2)c1 +519466,O=C(Nc1ccccc1)Nc1cnn(CC2CCOCC2)c1,345.15683,[M+FA]-,20.0,test,O=C(Nc1ccccc1)Nc1cnn(CC2CCOCC2)c1 +519467,O=C(Nc1ccccc1)Nc1cnn(CC2CCOCC2)c1,345.15683,[M+FA]-,15.0,test,O=C(Nc1ccccc1)Nc1cnn(CC2CCOCC2)c1 +519468,O=C(Nc1ccccc1)Nc1cnn(CC2CCOCC2)c1,345.15683,[M+FA]-,60.0,test,O=C(Nc1ccccc1)Nc1cnn(CC2CCOCC2)c1 +519469,CC(=O)c1cccc(NC(=O)CC(C)n2nc(C)nc2C)c1,299.15135,[M-H]-,20.0,test,CC(=O)c1cccc(NC(=O)CC(C)n2nc(C)nc2C)c1 +519470,CC(=O)c1cccc(NC(=O)CC(C)n2nc(C)nc2C)c1,299.15135,[M-H]-,20.0,test,CC(=O)c1cccc(NC(=O)CC(C)n2nc(C)nc2C)c1 +519471,CC(=O)c1cccc(NC(=O)CC(C)n2nc(C)nc2C)c1,299.15135,[M-H]-,60.0,test,CC(=O)c1cccc(NC(=O)CC(C)n2nc(C)nc2C)c1 +519472,CC(=O)c1cccc(NC(=O)CC(C)n2nc(C)nc2C)c1,299.15135,[M-H]-,30.0,test,CC(=O)c1cccc(NC(=O)CC(C)n2nc(C)nc2C)c1 +519473,CC(=O)c1cccc(NC(=O)CC(C)n2nc(C)nc2C)c1,299.15135,[M-H]-,20.0,test,CC(=O)c1cccc(NC(=O)CC(C)n2nc(C)nc2C)c1 +519474,CC(=O)c1cccc(NC(=O)CC(C)n2nc(C)nc2C)c1,299.15135,[M-H]-,30.0,test,CC(=O)c1cccc(NC(=O)CC(C)n2nc(C)nc2C)c1 +519475,CC(=O)c1cccc(NC(=O)CC(C)n2nc(C)nc2C)c1,299.15135,[M-H]-,60.0,test,CC(=O)c1cccc(NC(=O)CC(C)n2nc(C)nc2C)c1 +519476,CC(=O)c1cccc(NC(=O)CC(C)n2nc(C)nc2C)c1,299.15135,[M-H]-,20.0,test,CC(=O)c1cccc(NC(=O)CC(C)n2nc(C)nc2C)c1 +519477,CC(=O)c1cccc(NC(=O)CC(C)n2nc(C)nc2C)c1,335.12803,[M+Cl]-,20.0,test,CC(=O)c1cccc(NC(=O)CC(C)n2nc(C)nc2C)c1 +519478,CC(=O)c1cccc(NC(=O)CC(C)n2nc(C)nc2C)c1,335.12803,[M+Cl]-,20.0,test,CC(=O)c1cccc(NC(=O)CC(C)n2nc(C)nc2C)c1 +519479,CC(=O)c1cccc(NC(=O)CC(C)n2nc(C)nc2C)c1,335.12803,[M+Cl]-,60.0,test,CC(=O)c1cccc(NC(=O)CC(C)n2nc(C)nc2C)c1 +519480,CC(=O)c1cccc(NC(=O)CC(C)n2nc(C)nc2C)c1,335.12803,[M+Cl]-,15.0,test,CC(=O)c1cccc(NC(=O)CC(C)n2nc(C)nc2C)c1 +519481,CC(=O)c1cccc(NC(=O)CC(C)n2nc(C)nc2C)c1,335.12803,[M+Cl]-,20.0,test,CC(=O)c1cccc(NC(=O)CC(C)n2nc(C)nc2C)c1 +519482,CC(=O)c1cccc(NC(=O)CC(C)n2nc(C)nc2C)c1,335.12803,[M+Cl]-,15.0,test,CC(=O)c1cccc(NC(=O)CC(C)n2nc(C)nc2C)c1 +519483,CC(=O)c1cccc(NC(=O)CC(C)n2nc(C)nc2C)c1,335.12803,[M+Cl]-,60.0,test,CC(=O)c1cccc(NC(=O)CC(C)n2nc(C)nc2C)c1 +519484,CC(=O)c1cccc(NC(=O)CC(C)n2nc(C)nc2C)c1,335.12803,[M+Cl]-,20.0,test,CC(=O)c1cccc(NC(=O)CC(C)n2nc(C)nc2C)c1 +519485,CC(=O)c1cccc(NC(=O)CC(C)n2nc(C)nc2C)c1,345.15683,[M+FA]-,20.0,test,CC(=O)c1cccc(NC(=O)CC(C)n2nc(C)nc2C)c1 +519486,CC(=O)c1cccc(NC(=O)CC(C)n2nc(C)nc2C)c1,345.15683,[M+FA]-,20.0,test,CC(=O)c1cccc(NC(=O)CC(C)n2nc(C)nc2C)c1 +519487,CC(=O)c1cccc(NC(=O)CC(C)n2nc(C)nc2C)c1,345.15683,[M+FA]-,60.0,test,CC(=O)c1cccc(NC(=O)CC(C)n2nc(C)nc2C)c1 +519488,CC(=O)c1cccc(NC(=O)CC(C)n2nc(C)nc2C)c1,345.15683,[M+FA]-,15.0,test,CC(=O)c1cccc(NC(=O)CC(C)n2nc(C)nc2C)c1 +519489,CC(=O)c1cccc(NC(=O)CC(C)n2nc(C)nc2C)c1,345.15683,[M+FA]-,20.0,test,CC(=O)c1cccc(NC(=O)CC(C)n2nc(C)nc2C)c1 +519490,CCn1c(=O)c(C(=O)N2CCN(C)CC2)nc2ccccc21,301.1659,[M+H]+,20.0,test,CCn1c(=O)c(C(=O)N2CCN(C)CC2)nc2ccccc21 +519491,CCn1c(=O)c(C(=O)N2CCN(C)CC2)nc2ccccc21,301.1659,[M+H]+,20.0,test,CCn1c(=O)c(C(=O)N2CCN(C)CC2)nc2ccccc21 +519492,CCn1c(=O)c(C(=O)N2CCN(C)CC2)nc2ccccc21,301.1659,[M+H]+,45.0,test,CCn1c(=O)c(C(=O)N2CCN(C)CC2)nc2ccccc21 +519493,CCn1c(=O)c(C(=O)N2CCN(C)CC2)nc2ccccc21,301.1659,[M+H]+,60.0,test,CCn1c(=O)c(C(=O)N2CCN(C)CC2)nc2ccccc21 +519494,CCn1c(=O)c(C(=O)N2CCN(C)CC2)nc2ccccc21,301.1659,[M+H]+,20.0,test,CCn1c(=O)c(C(=O)N2CCN(C)CC2)nc2ccccc21 +519495,CCn1c(=O)c(C(=O)N2CCN(C)CC2)nc2ccccc21,301.1659,[M+H]+,45.0,test,CCn1c(=O)c(C(=O)N2CCN(C)CC2)nc2ccccc21 +519496,CCn1c(=O)c(C(=O)N2CCN(C)CC2)nc2ccccc21,301.1659,[M+H]+,60.0,test,CCn1c(=O)c(C(=O)N2CCN(C)CC2)nc2ccccc21 +519497,CCn1c(=O)c(C(=O)N2CCN(C)CC2)nc2ccccc21,301.1659,[M+H]+,20.0,test,CCn1c(=O)c(C(=O)N2CCN(C)CC2)nc2ccccc21 +519498,CCN1CCN(C(=O)Cn2cnc3ccccc3c2=O)CC1,301.1659,[M+H]+,20.0,test,CCN1CCN(C(=O)Cn2cnc3ccccc3c2=O)CC1 +519499,CCN1CCN(C(=O)Cn2cnc3ccccc3c2=O)CC1,301.1659,[M+H]+,20.0,test,CCN1CCN(C(=O)Cn2cnc3ccccc3c2=O)CC1 +519500,CCN1CCN(C(=O)Cn2cnc3ccccc3c2=O)CC1,301.1659,[M+H]+,60.0,test,CCN1CCN(C(=O)Cn2cnc3ccccc3c2=O)CC1 +519501,CCN1CCN(C(=O)Cn2cnc3ccccc3c2=O)CC1,301.1659,[M+H]+,30.0,test,CCN1CCN(C(=O)Cn2cnc3ccccc3c2=O)CC1 +519502,CCN1CCN(C(=O)Cn2cnc3ccccc3c2=O)CC1,301.1659,[M+H]+,20.0,test,CCN1CCN(C(=O)Cn2cnc3ccccc3c2=O)CC1 +519503,O=C(NC1CCOCC1)N1CC(n2cnc3ccccc32)C1,301.1659,[M+H]+,20.0,test,O=C(NC1CCOCC1)N1CC(n2cnc3ccccc32)C1 +519504,O=C(NC1CCOCC1)N1CC(n2cnc3ccccc32)C1,301.1659,[M+H]+,20.0,test,O=C(NC1CCOCC1)N1CC(n2cnc3ccccc32)C1 +519505,O=C(NC1CCOCC1)N1CC(n2cnc3ccccc32)C1,301.1659,[M+H]+,60.0,test,O=C(NC1CCOCC1)N1CC(n2cnc3ccccc32)C1 +519506,O=C(NC1CCOCC1)N1CC(n2cnc3ccccc32)C1,301.1659,[M+H]+,30.0,test,O=C(NC1CCOCC1)N1CC(n2cnc3ccccc32)C1 +519507,O=C(NC1CCOCC1)N1CC(n2cnc3ccccc32)C1,301.1659,[M+H]+,20.0,test,O=C(NC1CCOCC1)N1CC(n2cnc3ccccc32)C1 +519508,O=C(NC1CCOCC1)N1CC(n2cnc3ccccc32)C1,301.1659,[M+H]+,20.0,test,O=C(NC1CCOCC1)N1CC(n2cnc3ccccc32)C1 +519509,O=C(NC1CCOCC1)N1CC(n2cnc3ccccc32)C1,301.1659,[M+H]+,30.0,test,O=C(NC1CCOCC1)N1CC(n2cnc3ccccc32)C1 +519510,O=C(NC1CCOCC1)N1CC(n2cnc3ccccc32)C1,301.1659,[M+H]+,60.0,test,O=C(NC1CCOCC1)N1CC(n2cnc3ccccc32)C1 +519511,Cc1cc(OC2CN(C(=O)c3c(C)nn(C)c3C)C2)ccn1,301.1659,[M+H]+,20.0,test,Cc1cc(OC2CN(C(=O)c3c(C)nn(C)c3C)C2)ccn1 +519512,Cc1cc(OC2CN(C(=O)c3c(C)nn(C)c3C)C2)ccn1,301.1659,[M+H]+,20.0,test,Cc1cc(OC2CN(C(=O)c3c(C)nn(C)c3C)C2)ccn1 +519513,Cc1cc(OC2CN(C(=O)c3c(C)nn(C)c3C)C2)ccn1,301.1659,[M+H]+,30.0,test,Cc1cc(OC2CN(C(=O)c3c(C)nn(C)c3C)C2)ccn1 +519514,Cc1cc(OC2CN(C(=O)c3c(C)nn(C)c3C)C2)ccn1,301.1659,[M+H]+,60.0,test,Cc1cc(OC2CN(C(=O)c3c(C)nn(C)c3C)C2)ccn1 +519515,Cc1cc(OC2CN(C(=O)c3c(C)nn(C)c3C)C2)ccn1,301.1659,[M+H]+,15.0,test,Cc1cc(OC2CN(C(=O)c3c(C)nn(C)c3C)C2)ccn1 +519516,Cc1cc(OC2CN(C(=O)c3c(C)nn(C)c3C)C2)ccn1,301.1659,[M+H]+,20.0,test,Cc1cc(OC2CN(C(=O)c3c(C)nn(C)c3C)C2)ccn1 +519517,Cc1cc(OC2CN(C(=O)c3c(C)nn(C)c3C)C2)ccn1,301.1659,[M+H]+,60.0,test,Cc1cc(OC2CN(C(=O)c3c(C)nn(C)c3C)C2)ccn1 +519518,Cc1cc(OC2CN(C(=O)c3c(C)nn(C)c3C)C2)ccn1,301.1659,[M+H]+,20.0,test,Cc1cc(OC2CN(C(=O)c3c(C)nn(C)c3C)C2)ccn1 +519519,COc1ccccc1CCC(=O)N1CCn2c(C)nnc2C1,301.1659,[M+H]+,20.0,test,COc1ccccc1CCC(=O)N1CCn2c(C)nnc2C1 +519520,COc1ccccc1CCC(=O)N1CCn2c(C)nnc2C1,301.1659,[M+H]+,20.0,test,COc1ccccc1CCC(=O)N1CCn2c(C)nnc2C1 +519521,COc1ccccc1CCC(=O)N1CCn2c(C)nnc2C1,301.1659,[M+H]+,60.0,test,COc1ccccc1CCC(=O)N1CCn2c(C)nnc2C1 +519522,COc1ccccc1CCC(=O)N1CCn2c(C)nnc2C1,301.1659,[M+H]+,15.0,test,COc1ccccc1CCC(=O)N1CCn2c(C)nnc2C1 +519523,COc1ccccc1CCC(=O)N1CCn2c(C)nnc2C1,301.1659,[M+H]+,20.0,test,COc1ccccc1CCC(=O)N1CCn2c(C)nnc2C1 +519524,COc1ccccc1CCC(=O)N1CCn2c(C)nnc2C1,301.1659,[M+H]+,45.0,test,COc1ccccc1CCC(=O)N1CCn2c(C)nnc2C1 +519525,COc1ccccc1CCC(=O)N1CCn2c(C)nnc2C1,301.1659,[M+H]+,60.0,test,COc1ccccc1CCC(=O)N1CCn2c(C)nnc2C1 +519526,COc1ccccc1CCC(=O)N1CCn2c(C)nnc2C1,301.1659,[M+H]+,20.0,test,COc1ccccc1CCC(=O)N1CCn2c(C)nnc2C1 +519527,Cc1cc(C(=O)Nc2cc(C(C)(C)C)no2)nc(C2CC2)n1,301.1659,[M+H]+,20.0,test,Cc1cc(C(=O)Nc2cc(C(C)(C)C)no2)nc(C2CC2)n1 +519528,Cc1cc(C(=O)Nc2cc(C(C)(C)C)no2)nc(C2CC2)n1,301.1659,[M+H]+,20.0,test,Cc1cc(C(=O)Nc2cc(C(C)(C)C)no2)nc(C2CC2)n1 +519529,Cc1cc(C(=O)Nc2cc(C(C)(C)C)no2)nc(C2CC2)n1,301.1659,[M+H]+,60.0,test,Cc1cc(C(=O)Nc2cc(C(C)(C)C)no2)nc(C2CC2)n1 +519530,Cc1cc(C(=O)Nc2cc(C(C)(C)C)no2)nc(C2CC2)n1,301.1659,[M+H]+,30.0,test,Cc1cc(C(=O)Nc2cc(C(C)(C)C)no2)nc(C2CC2)n1 +519531,Cc1cc(C(=O)Nc2cc(C(C)(C)C)no2)nc(C2CC2)n1,301.1659,[M+H]+,20.0,test,Cc1cc(C(=O)Nc2cc(C(C)(C)C)no2)nc(C2CC2)n1 +519532,Cc1cc(C(=O)Nc2cc(C(C)(C)C)no2)nc(C2CC2)n1,301.1659,[M+H]+,30.0,test,Cc1cc(C(=O)Nc2cc(C(C)(C)C)no2)nc(C2CC2)n1 +519533,Cc1cc(C(=O)Nc2cc(C(C)(C)C)no2)nc(C2CC2)n1,301.1659,[M+H]+,60.0,test,Cc1cc(C(=O)Nc2cc(C(C)(C)C)no2)nc(C2CC2)n1 +519534,Cc1cc(C(=O)Nc2cc(C(C)(C)C)no2)nc(C2CC2)n1,301.1659,[M+H]+,20.0,test,Cc1cc(C(=O)Nc2cc(C(C)(C)C)no2)nc(C2CC2)n1 +519535,CCOc1ncccc1CNC(=O)c1n[nH]c2c1CCCC2,301.1659,[M+H]+,20.0,test,CCOc1ncccc1CNC(=O)c1n[nH]c2c1CCCC2 +519536,CCOc1ncccc1CNC(=O)c1n[nH]c2c1CCCC2,301.1659,[M+H]+,20.0,test,CCOc1ncccc1CNC(=O)c1n[nH]c2c1CCCC2 +519537,CCOc1ncccc1CNC(=O)c1n[nH]c2c1CCCC2,301.1659,[M+H]+,60.0,test,CCOc1ncccc1CNC(=O)c1n[nH]c2c1CCCC2 +519538,CCOc1ncccc1CNC(=O)c1n[nH]c2c1CCCC2,301.1659,[M+H]+,30.0,test,CCOc1ncccc1CNC(=O)c1n[nH]c2c1CCCC2 +519539,CCOc1ncccc1CNC(=O)c1n[nH]c2c1CCCC2,301.1659,[M+H]+,20.0,test,CCOc1ncccc1CNC(=O)c1n[nH]c2c1CCCC2 +519540,CCOc1ncccc1CNC(=O)c1n[nH]c2c1CCCC2,301.1659,[M+H]+,60.0,test,CCOc1ncccc1CNC(=O)c1n[nH]c2c1CCCC2 +519541,CCOc1ncccc1CNC(=O)c1n[nH]c2c1CCCC2,301.1659,[M+H]+,30.0,test,CCOc1ncccc1CNC(=O)c1n[nH]c2c1CCCC2 +519542,CCOc1ncccc1CNC(=O)c1n[nH]c2c1CCCC2,301.1659,[M+H]+,20.0,test,CCOc1ncccc1CNC(=O)c1n[nH]c2c1CCCC2 +519543,Cn1ccnc(N2CCCC(COc3ccncc3)C2)c1=O,301.1659,[M+H]+,20.0,test,Cn1ccnc(N2CCCC(COc3ccncc3)C2)c1=O +519544,Cn1ccnc(N2CCCC(COc3ccncc3)C2)c1=O,301.1659,[M+H]+,20.0,test,Cn1ccnc(N2CCCC(COc3ccncc3)C2)c1=O +519545,Cn1ccnc(N2CCCC(COc3ccncc3)C2)c1=O,301.1659,[M+H]+,60.0,test,Cn1ccnc(N2CCCC(COc3ccncc3)C2)c1=O +519546,Cn1ccnc(N2CCCC(COc3ccncc3)C2)c1=O,301.1659,[M+H]+,15.0,test,Cn1ccnc(N2CCCC(COc3ccncc3)C2)c1=O +519547,Cn1ccnc(N2CCCC(COc3ccncc3)C2)c1=O,301.1659,[M+H]+,20.0,test,Cn1ccnc(N2CCCC(COc3ccncc3)C2)c1=O +519548,CCn1nc(C)c(/C=N/NC(=O)c2cccc(OC)c2)c1C,301.1659,[M+H]+,20.0,test,CCn1nc(C)c(/C=N/NC(=O)c2cccc(OC)c2)c1C +519549,CCn1nc(C)c(/C=N/NC(=O)c2cccc(OC)c2)c1C,301.1659,[M+H]+,20.0,test,CCn1nc(C)c(/C=N/NC(=O)c2cccc(OC)c2)c1C +519550,CCn1nc(C)c(/C=N/NC(=O)c2cccc(OC)c2)c1C,301.1659,[M+H]+,60.0,test,CCn1nc(C)c(/C=N/NC(=O)c2cccc(OC)c2)c1C +519551,CCn1nc(C)c(/C=N/NC(=O)c2cccc(OC)c2)c1C,301.1659,[M+H]+,30.0,test,CCn1nc(C)c(/C=N/NC(=O)c2cccc(OC)c2)c1C +519552,CCn1nc(C)c(/C=N/NC(=O)c2cccc(OC)c2)c1C,301.1659,[M+H]+,20.0,test,CCn1nc(C)c(/C=N/NC(=O)c2cccc(OC)c2)c1C +519553,CCn1nc(C)c(/C=N/NC(=O)c2cccc(OC)c2)c1C,301.1659,[M+H]+,30.0,test,CCn1nc(C)c(/C=N/NC(=O)c2cccc(OC)c2)c1C +519554,CCn1nc(C)c(/C=N/NC(=O)c2cccc(OC)c2)c1C,301.1659,[M+H]+,60.0,test,CCn1nc(C)c(/C=N/NC(=O)c2cccc(OC)c2)c1C +519555,CCn1nc(C)c(/C=N/NC(=O)c2cccc(OC)c2)c1C,301.1659,[M+H]+,20.0,test,CCn1nc(C)c(/C=N/NC(=O)c2cccc(OC)c2)c1C +519556,COc1cccc(C(=O)N2CCn3c(nnc3C(C)C)C2)c1,301.1659,[M+H]+,20.0,test,COc1cccc(C(=O)N2CCn3c(nnc3C(C)C)C2)c1 +519557,COc1cccc(C(=O)N2CCn3c(nnc3C(C)C)C2)c1,301.1659,[M+H]+,20.0,test,COc1cccc(C(=O)N2CCn3c(nnc3C(C)C)C2)c1 +519558,COc1cccc(C(=O)N2CCn3c(nnc3C(C)C)C2)c1,301.1659,[M+H]+,45.0,test,COc1cccc(C(=O)N2CCn3c(nnc3C(C)C)C2)c1 +519559,COc1cccc(C(=O)N2CCn3c(nnc3C(C)C)C2)c1,301.1659,[M+H]+,60.0,test,COc1cccc(C(=O)N2CCn3c(nnc3C(C)C)C2)c1 +519560,COc1cccc(C(=O)N2CCn3c(nnc3C(C)C)C2)c1,301.1659,[M+H]+,20.0,test,COc1cccc(C(=O)N2CCn3c(nnc3C(C)C)C2)c1 +519561,COc1ccc(CC(=O)NCc2ccnc(N(C)C)n2)cc1,301.1659,[M+H]+,20.0,test,COc1ccc(CC(=O)NCc2ccnc(N(C)C)n2)cc1 +519562,COc1ccc(CC(=O)NCc2ccnc(N(C)C)n2)cc1,301.1659,[M+H]+,20.0,test,COc1ccc(CC(=O)NCc2ccnc(N(C)C)n2)cc1 +519563,COc1ccc(CC(=O)NCc2ccnc(N(C)C)n2)cc1,301.1659,[M+H]+,30.0,test,COc1ccc(CC(=O)NCc2ccnc(N(C)C)n2)cc1 +519564,COc1ccc(CC(=O)NCc2ccnc(N(C)C)n2)cc1,301.1659,[M+H]+,60.0,test,COc1ccc(CC(=O)NCc2ccnc(N(C)C)n2)cc1 +519565,COc1ccc(CC(=O)NCc2ccnc(N(C)C)n2)cc1,301.1659,[M+H]+,20.0,test,COc1ccc(CC(=O)NCc2ccnc(N(C)C)n2)cc1 +519566,COc1ccc(CC(=O)NCc2ccnc(N(C)C)n2)cc1,301.1659,[M+H]+,45.0,test,COc1ccc(CC(=O)NCc2ccnc(N(C)C)n2)cc1 +519567,COc1ccc(CC(=O)NCc2ccnc(N(C)C)n2)cc1,301.1659,[M+H]+,60.0,test,COc1ccc(CC(=O)NCc2ccnc(N(C)C)n2)cc1 +519568,COc1ccc(CC(=O)NCc2ccnc(N(C)C)n2)cc1,301.1659,[M+H]+,20.0,test,COc1ccc(CC(=O)NCc2ccnc(N(C)C)n2)cc1 +519569,COc1ncccc1CN(C)C(=O)c1n[nH]c2c1CCCC2,301.1659,[M+H]+,20.0,test,COc1ncccc1CN(C)C(=O)c1n[nH]c2c1CCCC2 +519570,COc1ncccc1CN(C)C(=O)c1n[nH]c2c1CCCC2,301.1659,[M+H]+,20.0,test,COc1ncccc1CN(C)C(=O)c1n[nH]c2c1CCCC2 +519571,COc1ncccc1CN(C)C(=O)c1n[nH]c2c1CCCC2,301.1659,[M+H]+,60.0,test,COc1ncccc1CN(C)C(=O)c1n[nH]c2c1CCCC2 +519572,COc1ncccc1CN(C)C(=O)c1n[nH]c2c1CCCC2,301.1659,[M+H]+,30.0,test,COc1ncccc1CN(C)C(=O)c1n[nH]c2c1CCCC2 +519573,COc1ncccc1CN(C)C(=O)c1n[nH]c2c1CCCC2,301.1659,[M+H]+,20.0,test,COc1ncccc1CN(C)C(=O)c1n[nH]c2c1CCCC2 +519574,COc1ncccc1CN(C)C(=O)c1n[nH]c2c1CCCC2,301.1659,[M+H]+,60.0,test,COc1ncccc1CN(C)C(=O)c1n[nH]c2c1CCCC2 +519575,COc1ncccc1CN(C)C(=O)c1n[nH]c2c1CCCC2,301.1659,[M+H]+,20.0,test,COc1ncccc1CN(C)C(=O)c1n[nH]c2c1CCCC2 +519576,COc1ncccc1CN(C)C(=O)c1n[nH]c2c1CCCC2,301.1659,[M+H]+,30.0,test,COc1ncccc1CN(C)C(=O)c1n[nH]c2c1CCCC2 +519577,COc1ccc(/C=N/NC(=O)c2cc(C(C)(C)C)[nH]n2)cc1,301.1659,[M+H]+,20.0,test,COc1ccc(/C=N/NC(=O)c2cc(C(C)(C)C)[nH]n2)cc1 +519578,COc1ccc(/C=N/NC(=O)c2cc(C(C)(C)C)[nH]n2)cc1,301.1659,[M+H]+,20.0,test,COc1ccc(/C=N/NC(=O)c2cc(C(C)(C)C)[nH]n2)cc1 +519579,COc1ccc(/C=N/NC(=O)c2cc(C(C)(C)C)[nH]n2)cc1,301.1659,[M+H]+,60.0,test,COc1ccc(/C=N/NC(=O)c2cc(C(C)(C)C)[nH]n2)cc1 +519580,COc1ccc(/C=N/NC(=O)c2cc(C(C)(C)C)[nH]n2)cc1,301.1659,[M+H]+,30.0,test,COc1ccc(/C=N/NC(=O)c2cc(C(C)(C)C)[nH]n2)cc1 +519581,COc1ccc(/C=N/NC(=O)c2cc(C(C)(C)C)[nH]n2)cc1,301.1659,[M+H]+,20.0,test,COc1ccc(/C=N/NC(=O)c2cc(C(C)(C)C)[nH]n2)cc1 +519582,Cc1cc(OC2CCN(C(=O)Cn3cccc3)C2)nc(C)n1,301.1659,[M+H]+,20.0,test,Cc1cc(OC2CCN(C(=O)Cn3cccc3)C2)nc(C)n1 +519583,Cc1cc(OC2CCN(C(=O)Cn3cccc3)C2)nc(C)n1,301.1659,[M+H]+,20.0,test,Cc1cc(OC2CCN(C(=O)Cn3cccc3)C2)nc(C)n1 +519584,Cc1cc(OC2CCN(C(=O)Cn3cccc3)C2)nc(C)n1,301.1659,[M+H]+,60.0,test,Cc1cc(OC2CCN(C(=O)Cn3cccc3)C2)nc(C)n1 +519585,Cc1cc(OC2CCN(C(=O)Cn3cccc3)C2)nc(C)n1,301.1659,[M+H]+,15.0,test,Cc1cc(OC2CCN(C(=O)Cn3cccc3)C2)nc(C)n1 +519586,Cc1cc(OC2CCN(C(=O)Cn3cccc3)C2)nc(C)n1,301.1659,[M+H]+,20.0,test,Cc1cc(OC2CCN(C(=O)Cn3cccc3)C2)nc(C)n1 +519587,Cc1cc(OC2CCN(C(=O)Cn3cccc3)C2)nc(C)n1,301.1659,[M+H]+,60.0,test,Cc1cc(OC2CCN(C(=O)Cn3cccc3)C2)nc(C)n1 +519588,Cc1cc(OC2CCN(C(=O)Cn3cccc3)C2)nc(C)n1,301.1659,[M+H]+,20.0,test,Cc1cc(OC2CCN(C(=O)Cn3cccc3)C2)nc(C)n1 +519589,COc1ccccc1N1CCN(c2nccn(C)c2=O)CC1,301.1659,[M+H]+,20.0,test,COc1ccccc1N1CCN(c2nccn(C)c2=O)CC1 +519590,COc1ccccc1N1CCN(c2nccn(C)c2=O)CC1,301.1659,[M+H]+,20.0,test,COc1ccccc1N1CCN(c2nccn(C)c2=O)CC1 +519591,COc1ccccc1N1CCN(c2nccn(C)c2=O)CC1,301.1659,[M+H]+,60.0,test,COc1ccccc1N1CCN(c2nccn(C)c2=O)CC1 +519592,COc1ccccc1N1CCN(c2nccn(C)c2=O)CC1,301.1659,[M+H]+,30.0,test,COc1ccccc1N1CCN(c2nccn(C)c2=O)CC1 +519593,COc1ccccc1N1CCN(c2nccn(C)c2=O)CC1,301.1659,[M+H]+,20.0,test,COc1ccccc1N1CCN(c2nccn(C)c2=O)CC1 +519594,COc1ccccc1N1CCN(c2nccn(C)c2=O)CC1,301.1659,[M+H]+,30.0,test,COc1ccccc1N1CCN(c2nccn(C)c2=O)CC1 +519595,COc1ccccc1N1CCN(c2nccn(C)c2=O)CC1,301.1659,[M+H]+,60.0,test,COc1ccccc1N1CCN(c2nccn(C)c2=O)CC1 +519596,COc1ccccc1N1CCN(c2nccn(C)c2=O)CC1,301.1659,[M+H]+,20.0,test,COc1ccccc1N1CCN(c2nccn(C)c2=O)CC1 +519597,CCn1ncc(/C=N/NC(=O)Cc2ccc(OC)cc2)c1C,301.1659,[M+H]+,20.0,test,CCn1ncc(/C=N/NC(=O)Cc2ccc(OC)cc2)c1C +519598,CCn1ncc(/C=N/NC(=O)Cc2ccc(OC)cc2)c1C,301.1659,[M+H]+,20.0,test,CCn1ncc(/C=N/NC(=O)Cc2ccc(OC)cc2)c1C +519599,CCn1ncc(/C=N/NC(=O)Cc2ccc(OC)cc2)c1C,301.1659,[M+H]+,60.0,test,CCn1ncc(/C=N/NC(=O)Cc2ccc(OC)cc2)c1C +519600,CCn1ncc(/C=N/NC(=O)Cc2ccc(OC)cc2)c1C,301.1659,[M+H]+,30.0,test,CCn1ncc(/C=N/NC(=O)Cc2ccc(OC)cc2)c1C +519601,CCn1ncc(/C=N/NC(=O)Cc2ccc(OC)cc2)c1C,301.1659,[M+H]+,20.0,test,CCn1ncc(/C=N/NC(=O)Cc2ccc(OC)cc2)c1C +519602,CCn1ncc(/C=N/NC(=O)Cc2ccc(OC)cc2)c1C,301.1659,[M+H]+,30.0,test,CCn1ncc(/C=N/NC(=O)Cc2ccc(OC)cc2)c1C +519603,CCn1ncc(/C=N/NC(=O)Cc2ccc(OC)cc2)c1C,301.1659,[M+H]+,60.0,test,CCn1ncc(/C=N/NC(=O)Cc2ccc(OC)cc2)c1C +519604,CCn1ncc(/C=N/NC(=O)Cc2ccc(OC)cc2)c1C,301.1659,[M+H]+,20.0,test,CCn1ncc(/C=N/NC(=O)Cc2ccc(OC)cc2)c1C +519605,Cc1cc(C(=O)NCC2CCN(c3ccccn3)CC2)no1,301.1659,[M+H]+,20.0,test,Cc1cc(C(=O)NCC2CCN(c3ccccn3)CC2)no1 +519606,Cc1cc(C(=O)NCC2CCN(c3ccccn3)CC2)no1,301.1659,[M+H]+,20.0,test,Cc1cc(C(=O)NCC2CCN(c3ccccn3)CC2)no1 +519607,Cc1cc(C(=O)NCC2CCN(c3ccccn3)CC2)no1,301.1659,[M+H]+,45.0,test,Cc1cc(C(=O)NCC2CCN(c3ccccn3)CC2)no1 +519608,Cc1cc(C(=O)NCC2CCN(c3ccccn3)CC2)no1,301.1659,[M+H]+,60.0,test,Cc1cc(C(=O)NCC2CCN(c3ccccn3)CC2)no1 +519609,Cc1cc(C(=O)NCC2CCN(c3ccccn3)CC2)no1,301.1659,[M+H]+,20.0,test,Cc1cc(C(=O)NCC2CCN(c3ccccn3)CC2)no1 +519610,Cc1cc(C(=O)NCC2CCN(c3ccccn3)CC2)no1,301.1659,[M+H]+,60.0,test,Cc1cc(C(=O)NCC2CCN(c3ccccn3)CC2)no1 +519611,Cc1cc(C(=O)NCC2CCN(c3ccccn3)CC2)no1,301.1659,[M+H]+,20.0,test,Cc1cc(C(=O)NCC2CCN(c3ccccn3)CC2)no1 +519612,Cc1cc(C(=O)NCC2CCN(c3ccccn3)CC2)no1,301.1659,[M+H]+,45.0,test,Cc1cc(C(=O)NCC2CCN(c3ccccn3)CC2)no1 +519613,Cc1ccc(NC(=O)NCCCn2ncccc2=O)c(C)c1,301.1659,[M+H]+,20.0,test,Cc1ccc(NC(=O)NCCCn2ncccc2=O)c(C)c1 +519614,Cc1ccc(NC(=O)NCCCn2ncccc2=O)c(C)c1,301.1659,[M+H]+,20.0,test,Cc1ccc(NC(=O)NCCCn2ncccc2=O)c(C)c1 +519615,Cc1ccc(NC(=O)NCCCn2ncccc2=O)c(C)c1,301.1659,[M+H]+,60.0,test,Cc1ccc(NC(=O)NCCCn2ncccc2=O)c(C)c1 +519616,Cc1ccc(NC(=O)NCCCn2ncccc2=O)c(C)c1,301.1659,[M+H]+,15.0,test,Cc1ccc(NC(=O)NCCCn2ncccc2=O)c(C)c1 +519617,Cc1ccc(NC(=O)NCCCn2ncccc2=O)c(C)c1,301.1659,[M+H]+,20.0,test,Cc1ccc(NC(=O)NCCCn2ncccc2=O)c(C)c1 +519618,Cc1ccc(NC(=O)NCCCn2ncccc2=O)c(C)c1,323.14784,[M+Na]+,20.0,test,Cc1ccc(NC(=O)NCCCn2ncccc2=O)c(C)c1 +519619,Cc1ccc(NC(=O)NCCCn2ncccc2=O)c(C)c1,323.14784,[M+Na]+,60.0,test,Cc1ccc(NC(=O)NCCCn2ncccc2=O)c(C)c1 +519620,Cc1ccc(NC(=O)NCCCn2ncccc2=O)c(C)c1,323.14784,[M+Na]+,20.0,test,Cc1ccc(NC(=O)NCCCn2ncccc2=O)c(C)c1 +519621,Cc1ccc(NC(=O)NCCCn2ncccc2=O)c(C)c1,323.14784,[M+Na]+,20.0,test,Cc1ccc(NC(=O)NCCCn2ncccc2=O)c(C)c1 +519622,Cn1nc2c(c1CNC(=O)c1noc3c1CCCC3)CCC2,301.1659,[M+H]+,20.0,test,Cn1nc2c(c1CNC(=O)c1noc3c1CCCC3)CCC2 +519623,Cn1nc2c(c1CNC(=O)c1noc3c1CCCC3)CCC2,301.1659,[M+H]+,20.0,test,Cn1nc2c(c1CNC(=O)c1noc3c1CCCC3)CCC2 +519624,Cn1nc2c(c1CNC(=O)c1noc3c1CCCC3)CCC2,301.1659,[M+H]+,60.0,test,Cn1nc2c(c1CNC(=O)c1noc3c1CCCC3)CCC2 +519625,Cn1nc2c(c1CNC(=O)c1noc3c1CCCC3)CCC2,301.1659,[M+H]+,30.0,test,Cn1nc2c(c1CNC(=O)c1noc3c1CCCC3)CCC2 +519626,Cn1nc2c(c1CNC(=O)c1noc3c1CCCC3)CCC2,301.1659,[M+H]+,20.0,test,Cn1nc2c(c1CNC(=O)c1noc3c1CCCC3)CCC2 +519627,Cn1nc2c(c1CNC(=O)c1noc3c1CCCC3)CCC2,301.1659,[M+H]+,30.0,test,Cn1nc2c(c1CNC(=O)c1noc3c1CCCC3)CCC2 +519628,Cn1nc2c(c1CNC(=O)c1noc3c1CCCC3)CCC2,301.1659,[M+H]+,20.0,test,Cn1nc2c(c1CNC(=O)c1noc3c1CCCC3)CCC2 +519629,Cn1nc2c(c1CNC(=O)c1noc3c1CCCC3)CCC2,301.1659,[M+H]+,60.0,test,Cn1nc2c(c1CNC(=O)c1noc3c1CCCC3)CCC2 +519630,CCOc1ccc(C(=O)N2CC(Cn3ccnc3C)C2)cn1,301.1659,[M+H]+,45.0,test,CCOc1ccc(C(=O)N2CC(Cn3ccnc3C)C2)cn1 +519631,CCOc1ccc(C(=O)N2CC(Cn3ccnc3C)C2)cn1,301.1659,[M+H]+,45.0,test,CCOc1ccc(C(=O)N2CC(Cn3ccnc3C)C2)cn1 +519632,CCOc1ccc(C(=O)N2CC(Cn3ccnc3C)C2)cn1,301.1659,[M+H]+,45.0,test,CCOc1ccc(C(=O)N2CC(Cn3ccnc3C)C2)cn1 +519633,CCOc1ccc(C(=O)N2CC(Cn3ccnc3C)C2)cn1,301.1659,[M+H]+,20.0,test,CCOc1ccc(C(=O)N2CC(Cn3ccnc3C)C2)cn1 +519634,CCOc1ccc(C(=O)N2CC(Cn3ccnc3C)C2)cn1,301.1659,[M+H]+,60.0,test,CCOc1ccc(C(=O)N2CC(Cn3ccnc3C)C2)cn1 +519635,CCOc1ccc(C(=O)N2CC(Cn3ccnc3C)C2)cn1,301.1659,[M+H]+,20.0,test,CCOc1ccc(C(=O)N2CC(Cn3ccnc3C)C2)cn1 +519636,CCOc1ccc(C(=O)N2CC(Cn3ccnc3C)C2)cn1,301.1659,[M+H]+,45.0,test,CCOc1ccc(C(=O)N2CC(Cn3ccnc3C)C2)cn1 +519637,CCOc1ccc(C(=O)N2CC(Cn3ccnc3C)C2)cn1,301.1659,[M+H]+,60.0,test,CCOc1ccc(C(=O)N2CC(Cn3ccnc3C)C2)cn1 +519638,O=C(Cn1cccc1)NC1CCC(Oc2ncccn2)CC1,301.1659,[M+H]+,20.0,test,O=C(Cn1cccc1)NC1CCC(Oc2ncccn2)CC1 +519639,O=C(Cn1cccc1)NC1CCC(Oc2ncccn2)CC1,301.1659,[M+H]+,20.0,test,O=C(Cn1cccc1)NC1CCC(Oc2ncccn2)CC1 +519640,O=C(Cn1cccc1)NC1CCC(Oc2ncccn2)CC1,301.1659,[M+H]+,45.0,test,O=C(Cn1cccc1)NC1CCC(Oc2ncccn2)CC1 +519641,O=C(Cn1cccc1)NC1CCC(Oc2ncccn2)CC1,301.1659,[M+H]+,60.0,test,O=C(Cn1cccc1)NC1CCC(Oc2ncccn2)CC1 +519642,O=C(Cn1cccc1)NC1CCC(Oc2ncccn2)CC1,301.1659,[M+H]+,20.0,test,O=C(Cn1cccc1)NC1CCC(Oc2ncccn2)CC1 +519643,Cc1nn2c3ccccc3n(C)c2c1C(=O)OCCN(C)C,301.1659,[M+H]+,20.0,test,Cc1nn2c3ccccc3n(C)c2c1C(=O)OCCN(C)C +519644,Cc1nn2c3ccccc3n(C)c2c1C(=O)OCCN(C)C,301.1659,[M+H]+,20.0,test,Cc1nn2c3ccccc3n(C)c2c1C(=O)OCCN(C)C +519645,Cc1nn2c3ccccc3n(C)c2c1C(=O)OCCN(C)C,301.1659,[M+H]+,60.0,test,Cc1nn2c3ccccc3n(C)c2c1C(=O)OCCN(C)C +519646,Cc1nn2c3ccccc3n(C)c2c1C(=O)OCCN(C)C,301.1659,[M+H]+,15.0,test,Cc1nn2c3ccccc3n(C)c2c1C(=O)OCCN(C)C +519647,Cc1nn2c3ccccc3n(C)c2c1C(=O)OCCN(C)C,301.1659,[M+H]+,20.0,test,Cc1nn2c3ccccc3n(C)c2c1C(=O)OCCN(C)C +519648,Cc1nn2c3ccccc3n(C)c2c1C(=O)OCCN(C)C,301.1659,[M+H]+,20.0,test,Cc1nn2c3ccccc3n(C)c2c1C(=O)OCCN(C)C +519649,Cc1nn2c3ccccc3n(C)c2c1C(=O)OCCN(C)C,301.1659,[M+H]+,60.0,test,Cc1nn2c3ccccc3n(C)c2c1C(=O)OCCN(C)C +519650,Cc1nn2c3ccccc3n(C)c2c1C(=O)OCCN(C)C,301.1659,[M+H]+,15.0,test,Cc1nn2c3ccccc3n(C)c2c1C(=O)OCCN(C)C +519651,CC(=O)c1cccc(NC(=O)CC(C)n2nc(C)nc2C)c1,301.1659,[M+H]+,20.0,test,CC(=O)c1cccc(NC(=O)CC(C)n2nc(C)nc2C)c1 +519652,CC(=O)c1cccc(NC(=O)CC(C)n2nc(C)nc2C)c1,301.1659,[M+H]+,20.0,test,CC(=O)c1cccc(NC(=O)CC(C)n2nc(C)nc2C)c1 +519653,CC(=O)c1cccc(NC(=O)CC(C)n2nc(C)nc2C)c1,301.1659,[M+H]+,60.0,test,CC(=O)c1cccc(NC(=O)CC(C)n2nc(C)nc2C)c1 +519654,CC(=O)c1cccc(NC(=O)CC(C)n2nc(C)nc2C)c1,301.1659,[M+H]+,30.0,test,CC(=O)c1cccc(NC(=O)CC(C)n2nc(C)nc2C)c1 +519655,CC(=O)c1cccc(NC(=O)CC(C)n2nc(C)nc2C)c1,301.1659,[M+H]+,20.0,test,CC(=O)c1cccc(NC(=O)CC(C)n2nc(C)nc2C)c1 +519656,O=C(Nc1ccccc1)Nc1cnn(CC2CCOCC2)c1,301.1659,[M+H]+,20.0,test,O=C(Nc1ccccc1)Nc1cnn(CC2CCOCC2)c1 +519657,O=C(Nc1ccccc1)Nc1cnn(CC2CCOCC2)c1,301.1659,[M+H]+,20.0,test,O=C(Nc1ccccc1)Nc1cnn(CC2CCOCC2)c1 +519658,O=C(Nc1ccccc1)Nc1cnn(CC2CCOCC2)c1,301.1659,[M+H]+,30.0,test,O=C(Nc1ccccc1)Nc1cnn(CC2CCOCC2)c1 +519659,O=C(Nc1ccccc1)Nc1cnn(CC2CCOCC2)c1,301.1659,[M+H]+,60.0,test,O=C(Nc1ccccc1)Nc1cnn(CC2CCOCC2)c1 +519660,O=C(Nc1ccccc1)Nc1cnn(CC2CCOCC2)c1,301.1659,[M+H]+,15.0,test,O=C(Nc1ccccc1)Nc1cnn(CC2CCOCC2)c1 +519661,O=C(Nc1ccccc1)Nc1cnn(CC2CCOCC2)c1,301.1659,[M+H]+,20.0,test,O=C(Nc1ccccc1)Nc1cnn(CC2CCOCC2)c1 +519662,O=C(Nc1ccccc1)Nc1cnn(CC2CCOCC2)c1,301.1659,[M+H]+,20.0,test,O=C(Nc1ccccc1)Nc1cnn(CC2CCOCC2)c1 +519663,O=C(Nc1ccccc1)Nc1cnn(CC2CCOCC2)c1,301.1659,[M+H]+,60.0,test,O=C(Nc1ccccc1)Nc1cnn(CC2CCOCC2)c1 +519664,O=C(CNC(=O)C1CCCCC1)Nc1nc2ccccc2[nH]1,301.1659,[M+H]+,20.0,test,O=C(CNC(=O)C1CCCCC1)Nc1nc2ccccc2[nH]1 +519665,O=C(CNC(=O)C1CCCCC1)Nc1nc2ccccc2[nH]1,301.1659,[M+H]+,20.0,test,O=C(CNC(=O)C1CCCCC1)Nc1nc2ccccc2[nH]1 +519666,O=C(CNC(=O)C1CCCCC1)Nc1nc2ccccc2[nH]1,301.1659,[M+H]+,60.0,test,O=C(CNC(=O)C1CCCCC1)Nc1nc2ccccc2[nH]1 +519667,O=C(CNC(=O)C1CCCCC1)Nc1nc2ccccc2[nH]1,301.1659,[M+H]+,30.0,test,O=C(CNC(=O)C1CCCCC1)Nc1nc2ccccc2[nH]1 +519668,O=C(CNC(=O)C1CCCCC1)Nc1nc2ccccc2[nH]1,301.1659,[M+H]+,20.0,test,O=C(CNC(=O)C1CCCCC1)Nc1nc2ccccc2[nH]1 +519669,CC(C)c1nnc(C2CCN(C(=O)c3ccccn3)CC2)o1,301.1659,[M+H]+,20.0,test,CC(C)c1nnc(C2CCN(C(=O)c3ccccn3)CC2)o1 +519670,CC(C)c1nnc(C2CCN(C(=O)c3ccccn3)CC2)o1,301.1659,[M+H]+,20.0,test,CC(C)c1nnc(C2CCN(C(=O)c3ccccn3)CC2)o1 +519671,CC(C)c1nnc(C2CCN(C(=O)c3ccccn3)CC2)o1,301.1659,[M+H]+,45.0,test,CC(C)c1nnc(C2CCN(C(=O)c3ccccn3)CC2)o1 +519672,CC(C)c1nnc(C2CCN(C(=O)c3ccccn3)CC2)o1,301.1659,[M+H]+,60.0,test,CC(C)c1nnc(C2CCN(C(=O)c3ccccn3)CC2)o1 +519673,CC(C)c1nnc(C2CCN(C(=O)c3ccccn3)CC2)o1,301.1659,[M+H]+,20.0,test,CC(C)c1nnc(C2CCN(C(=O)c3ccccn3)CC2)o1 +519674,CC(C)c1nnc(C2CCN(C(=O)c3ccccn3)CC2)o1,301.1659,[M+H]+,45.0,test,CC(C)c1nnc(C2CCN(C(=O)c3ccccn3)CC2)o1 +519675,CC(C)c1nnc(C2CCN(C(=O)c3ccccn3)CC2)o1,301.1659,[M+H]+,60.0,test,CC(C)c1nnc(C2CCN(C(=O)c3ccccn3)CC2)o1 +519676,CC(C)c1nnc(C2CCN(C(=O)c3ccccn3)CC2)o1,301.1659,[M+H]+,20.0,test,CC(C)c1nnc(C2CCN(C(=O)c3ccccn3)CC2)o1 +519677,CC(C)c1nnc(C2CCN(C(=O)c3ccccn3)CC2)o1,323.14784,[M+Na]+,20.0,test,CC(C)c1nnc(C2CCN(C(=O)c3ccccn3)CC2)o1 +519678,CC(C)c1nnc(C2CCN(C(=O)c3ccccn3)CC2)o1,323.14784,[M+Na]+,45.0,test,CC(C)c1nnc(C2CCN(C(=O)c3ccccn3)CC2)o1 +519679,CC(C)c1nnc(C2CCN(C(=O)c3ccccn3)CC2)o1,323.14784,[M+Na]+,60.0,test,CC(C)c1nnc(C2CCN(C(=O)c3ccccn3)CC2)o1 +519680,CC(C)c1nnc(C2CCN(C(=O)c3ccccn3)CC2)o1,323.14784,[M+Na]+,20.0,test,CC(C)c1nnc(C2CCN(C(=O)c3ccccn3)CC2)o1 +519681,CCN1CCC(NC(=O)c2cnc(-c3ccccn3)s2)CC1,317.14306,[M+H]+,20.0,test,CCN1CCC(NC(=O)c2cnc(-c3ccccn3)s2)CC1 +519682,CCN1CCC(NC(=O)c2cnc(-c3ccccn3)s2)CC1,317.14306,[M+H]+,20.0,test,CCN1CCC(NC(=O)c2cnc(-c3ccccn3)s2)CC1 +519683,CCN1CCC(NC(=O)c2cnc(-c3ccccn3)s2)CC1,317.14306,[M+H]+,30.0,test,CCN1CCC(NC(=O)c2cnc(-c3ccccn3)s2)CC1 +519684,CCN1CCC(NC(=O)c2cnc(-c3ccccn3)s2)CC1,317.14306,[M+H]+,60.0,test,CCN1CCC(NC(=O)c2cnc(-c3ccccn3)s2)CC1 +519685,CCN1CCC(NC(=O)c2cnc(-c3ccccn3)s2)CC1,317.14306,[M+H]+,20.0,test,CCN1CCC(NC(=O)c2cnc(-c3ccccn3)s2)CC1 +519686,CCN1CCC(NC(=O)c2cnc(-c3ccccn3)s2)CC1,317.14306,[M+H]+,45.0,test,CCN1CCC(NC(=O)c2cnc(-c3ccccn3)s2)CC1 +519687,CCN1CCC(NC(=O)c2cnc(-c3ccccn3)s2)CC1,317.14306,[M+H]+,60.0,test,CCN1CCC(NC(=O)c2cnc(-c3ccccn3)s2)CC1 +519688,CCN1CCC(NC(=O)c2cnc(-c3ccccn3)s2)CC1,317.14306,[M+H]+,20.0,test,CCN1CCC(NC(=O)c2cnc(-c3ccccn3)s2)CC1 +519689,Cc1nc(NC(=O)C2CCCN(Cc3cscn3)C2)ccc1,317.14306,[M+H]+,20.0,test,Cc1cccc(NC(=O)C2CCCN(Cc3cscn3)C2)n1 +519690,Cc1nc(NC(=O)C2CCCN(Cc3cscn3)C2)ccc1,317.14306,[M+H]+,20.0,test,Cc1cccc(NC(=O)C2CCCN(Cc3cscn3)C2)n1 +519691,Cc1nc(NC(=O)C2CCCN(Cc3cscn3)C2)ccc1,317.14306,[M+H]+,60.0,test,Cc1cccc(NC(=O)C2CCCN(Cc3cscn3)C2)n1 +519692,Cc1nc(NC(=O)C2CCCN(Cc3cscn3)C2)ccc1,317.14306,[M+H]+,30.0,test,Cc1cccc(NC(=O)C2CCCN(Cc3cscn3)C2)n1 +519693,Cc1nc(NC(=O)C2CCCN(Cc3cscn3)C2)ccc1,317.14306,[M+H]+,20.0,test,Cc1cccc(NC(=O)C2CCCN(Cc3cscn3)C2)n1 +519694,Cc1nc(NC(=O)C2CCCN(Cc3cscn3)C2)ccc1,317.14306,[M+H]+,60.0,test,Cc1cccc(NC(=O)C2CCCN(Cc3cscn3)C2)n1 +519695,Cc1nc(NC(=O)C2CCCN(Cc3cscn3)C2)ccc1,317.14306,[M+H]+,30.0,test,Cc1cccc(NC(=O)C2CCCN(Cc3cscn3)C2)n1 +519696,Cc1nc(NC(=O)C2CCCN(Cc3cscn3)C2)ccc1,317.14306,[M+H]+,20.0,test,Cc1cccc(NC(=O)C2CCCN(Cc3cscn3)C2)n1 +519697,CCc1nc(N2CCN3C(=O)CCC3C2)c2scc(C)c2n1,317.14306,[M+H]+,20.0,test,CCc1nc(N2CCN3C(=O)CCC3C2)c2scc(C)c2n1 +519698,CCc1nc(N2CCN3C(=O)CCC3C2)c2scc(C)c2n1,317.14306,[M+H]+,20.0,test,CCc1nc(N2CCN3C(=O)CCC3C2)c2scc(C)c2n1 +519699,CCc1nc(N2CCN3C(=O)CCC3C2)c2scc(C)c2n1,317.14306,[M+H]+,60.0,test,CCc1nc(N2CCN3C(=O)CCC3C2)c2scc(C)c2n1 +519700,CCc1nc(N2CCN3C(=O)CCC3C2)c2scc(C)c2n1,317.14306,[M+H]+,20.0,test,CCc1nc(N2CCN3C(=O)CCC3C2)c2scc(C)c2n1 +519701,CCc1nc(N2CCN3C(=O)CCC3C2)c2scc(C)c2n1,317.14306,[M+H]+,45.0,test,CCc1nc(N2CCN3C(=O)CCC3C2)c2scc(C)c2n1 +519702,CCc1nc(N2CCN3C(=O)CCC3C2)c2scc(C)c2n1,317.14306,[M+H]+,60.0,test,CCc1nc(N2CCN3C(=O)CCC3C2)c2scc(C)c2n1 +519703,CCc1nc(N2CCN3C(=O)CCC3C2)c2scc(C)c2n1,317.14306,[M+H]+,20.0,test,CCc1nc(N2CCN3C(=O)CCC3C2)c2scc(C)c2n1 +519704,CN1CCC(N(C)Cc2csc(Nc3ccccc3)n2)C1=O,317.14306,[M+H]+,20.0,test,CN1CCC(N(C)Cc2csc(Nc3ccccc3)n2)C1=O +519705,CN1CCC(N(C)Cc2csc(Nc3ccccc3)n2)C1=O,317.14306,[M+H]+,20.0,test,CN1CCC(N(C)Cc2csc(Nc3ccccc3)n2)C1=O +519706,CN1CCC(N(C)Cc2csc(Nc3ccccc3)n2)C1=O,317.14306,[M+H]+,60.0,test,CN1CCC(N(C)Cc2csc(Nc3ccccc3)n2)C1=O +519707,CN1CCC(N(C)Cc2csc(Nc3ccccc3)n2)C1=O,317.14306,[M+H]+,30.0,test,CN1CCC(N(C)Cc2csc(Nc3ccccc3)n2)C1=O +519708,CN1CCC(N(C)Cc2csc(Nc3ccccc3)n2)C1=O,317.14306,[M+H]+,20.0,test,CN1CCC(N(C)Cc2csc(Nc3ccccc3)n2)C1=O +519709,CN1CCC(N(C)Cc2csc(Nc3ccccc3)n2)C1=O,317.14306,[M+H]+,60.0,test,CN1CCC(N(C)Cc2csc(Nc3ccccc3)n2)C1=O +519710,CN1CCC(N(C)Cc2csc(Nc3ccccc3)n2)C1=O,317.14306,[M+H]+,30.0,test,CN1CCC(N(C)Cc2csc(Nc3ccccc3)n2)C1=O +519711,CN1CCC(N(C)Cc2csc(Nc3ccccc3)n2)C1=O,317.14306,[M+H]+,20.0,test,CN1CCC(N(C)Cc2csc(Nc3ccccc3)n2)C1=O +519712,CN1CCC(N(C)Cc2csc(Nc3ccccc3)n2)C1=O,339.125,[M+Na]+,45.0,test,CN1CCC(N(C)Cc2csc(Nc3ccccc3)n2)C1=O +519713,CN1CCC(N(C)Cc2csc(Nc3ccccc3)n2)C1=O,339.125,[M+Na]+,45.0,test,CN1CCC(N(C)Cc2csc(Nc3ccccc3)n2)C1=O +519714,CN1CCC(N(C)Cc2csc(Nc3ccccc3)n2)C1=O,339.125,[M+Na]+,60.0,test,CN1CCC(N(C)Cc2csc(Nc3ccccc3)n2)C1=O +519715,CN1CCC(N(C)Cc2csc(Nc3ccccc3)n2)C1=O,339.125,[M+Na]+,20.0,test,CN1CCC(N(C)Cc2csc(Nc3ccccc3)n2)C1=O +519716,CN1CCC(N(C)Cc2csc(Nc3ccccc3)n2)C1=O,339.125,[M+Na]+,45.0,test,CN1CCC(N(C)Cc2csc(Nc3ccccc3)n2)C1=O +519717,O=C(CN1CCC(Cc2cnccc2)CC1)Nc1nccs1,317.14306,[M+H]+,20.0,test,O=C(CN1CCC(Cc2cccnc2)CC1)Nc1nccs1 +519718,O=C(CN1CCC(Cc2cnccc2)CC1)Nc1nccs1,317.14306,[M+H]+,20.0,test,O=C(CN1CCC(Cc2cccnc2)CC1)Nc1nccs1 +519719,O=C(CN1CCC(Cc2cnccc2)CC1)Nc1nccs1,317.14306,[M+H]+,60.0,test,O=C(CN1CCC(Cc2cccnc2)CC1)Nc1nccs1 +519720,O=C(CN1CCC(Cc2cnccc2)CC1)Nc1nccs1,317.14306,[M+H]+,30.0,test,O=C(CN1CCC(Cc2cccnc2)CC1)Nc1nccs1 +519721,O=C(CN1CCC(Cc2cnccc2)CC1)Nc1nccs1,317.14306,[M+H]+,20.0,test,O=C(CN1CCC(Cc2cccnc2)CC1)Nc1nccs1 +519722,O=C(CN1CCC(Cc2cnccc2)CC1)Nc1nccs1,317.14306,[M+H]+,60.0,test,O=C(CN1CCC(Cc2cccnc2)CC1)Nc1nccs1 +519723,O=C(CN1CCC(Cc2cnccc2)CC1)Nc1nccs1,317.14306,[M+H]+,30.0,test,O=C(CN1CCC(Cc2cccnc2)CC1)Nc1nccs1 +519724,O=C(CN1CCC(Cc2cnccc2)CC1)Nc1nccs1,317.14306,[M+H]+,20.0,test,O=C(CN1CCC(Cc2cccnc2)CC1)Nc1nccs1 +519725,CN(C)c1ncc2CC(NC(=O)Cc3cccs3)CCc2n1,317.14306,[M+H]+,20.0,test,CN(C)c1ncc2c(n1)CCC(NC(=O)Cc1cccs1)C2 +519726,CN(C)c1ncc2CC(NC(=O)Cc3cccs3)CCc2n1,317.14306,[M+H]+,20.0,test,CN(C)c1ncc2c(n1)CCC(NC(=O)Cc1cccs1)C2 +519727,CN(C)c1ncc2CC(NC(=O)Cc3cccs3)CCc2n1,317.14306,[M+H]+,60.0,test,CN(C)c1ncc2c(n1)CCC(NC(=O)Cc1cccs1)C2 +519728,CN(C)c1ncc2CC(NC(=O)Cc3cccs3)CCc2n1,317.14306,[M+H]+,20.0,test,CN(C)c1ncc2c(n1)CCC(NC(=O)Cc1cccs1)C2 +519729,CN(C)c1ncc2CC(NC(=O)Cc3cccs3)CCc2n1,317.14306,[M+H]+,45.0,test,CN(C)c1ncc2c(n1)CCC(NC(=O)Cc1cccs1)C2 +519730,CN(C)c1ncc2CC(NC(=O)Cc3cccs3)CCc2n1,317.14306,[M+H]+,60.0,test,CN(C)c1ncc2c(n1)CCC(NC(=O)Cc1cccs1)C2 +519731,CN(C)c1ncc2CC(NC(=O)Cc3cccs3)CCc2n1,317.14306,[M+H]+,20.0,test,CN(C)c1ncc2c(n1)CCC(NC(=O)Cc1cccs1)C2 +519732,CN(C)c1ncc2CC(NC(=O)Cc3cccs3)CCc2n1,317.14306,[M+H]+,45.0,test,CN(C)c1ncc2c(n1)CCC(NC(=O)Cc1cccs1)C2 +519733,Cc1csc(C(=O)N2CCC(Nc3cc(C)ncn3)CC2)c1,315.12851,[M-H]-,20.0,test,Cc1csc(C(=O)N2CCC(Nc3cc(C)ncn3)CC2)c1 +519734,Cc1csc(C(=O)N2CCC(Nc3cc(C)ncn3)CC2)c1,315.12851,[M-H]-,20.0,test,Cc1csc(C(=O)N2CCC(Nc3cc(C)ncn3)CC2)c1 +519735,Cc1csc(C(=O)N2CCC(Nc3cc(C)ncn3)CC2)c1,315.12851,[M-H]-,45.0,test,Cc1csc(C(=O)N2CCC(Nc3cc(C)ncn3)CC2)c1 +519736,Cc1csc(C(=O)N2CCC(Nc3cc(C)ncn3)CC2)c1,315.12851,[M-H]-,60.0,test,Cc1csc(C(=O)N2CCC(Nc3cc(C)ncn3)CC2)c1 +519737,Cc1csc(C(=O)N2CCC(Nc3cc(C)ncn3)CC2)c1,315.12851,[M-H]-,20.0,test,Cc1csc(C(=O)N2CCC(Nc3cc(C)ncn3)CC2)c1 +519738,Cc1csc(C(=O)N2CCC(Nc3cc(C)ncn3)CC2)c1,361.13398,[M+FA]-,20.0,test,Cc1csc(C(=O)N2CCC(Nc3cc(C)ncn3)CC2)c1 +519739,Cc1csc(C(=O)N2CCC(Nc3cc(C)ncn3)CC2)c1,361.13398,[M+FA]-,20.0,test,Cc1csc(C(=O)N2CCC(Nc3cc(C)ncn3)CC2)c1 +519740,Cc1csc(C(=O)N2CCC(Nc3cc(C)ncn3)CC2)c1,361.13398,[M+FA]-,60.0,test,Cc1csc(C(=O)N2CCC(Nc3cc(C)ncn3)CC2)c1 +519741,Cc1csc(C(=O)N2CCC(Nc3cc(C)ncn3)CC2)c1,361.13398,[M+FA]-,15.0,test,Cc1csc(C(=O)N2CCC(Nc3cc(C)ncn3)CC2)c1 +519742,Cc1csc(C(=O)N2CCC(Nc3cc(C)ncn3)CC2)c1,361.13398,[M+FA]-,20.0,test,Cc1csc(C(=O)N2CCC(Nc3cc(C)ncn3)CC2)c1 +519743,Cc1csc(C(=O)N2CCC(Nc3cc(C)ncn3)CC2)c1,361.13398,[M+FA]-,20.0,test,Cc1csc(C(=O)N2CCC(Nc3cc(C)ncn3)CC2)c1 +519744,Cc1csc(C(=O)N2CCC(Nc3cc(C)ncn3)CC2)c1,361.13398,[M+FA]-,15.0,test,Cc1csc(C(=O)N2CCC(Nc3cc(C)ncn3)CC2)c1 +519745,Cc1csc(C(=O)N2CCC(Nc3cc(C)ncn3)CC2)c1,361.13398,[M+FA]-,60.0,test,Cc1csc(C(=O)N2CCC(Nc3cc(C)ncn3)CC2)c1 +519746,COCCn1c(SC(C)C)nnc1-c1c[nH]c2ccccc12,315.12851,[M-H]-,20.0,test,COCCn1c(SC(C)C)nnc1-c1c[nH]c2ccccc12 +519747,COCCn1c(SC(C)C)nnc1-c1c[nH]c2ccccc12,315.12851,[M-H]-,20.0,test,COCCn1c(SC(C)C)nnc1-c1c[nH]c2ccccc12 +519748,COCCn1c(SC(C)C)nnc1-c1c[nH]c2ccccc12,315.12851,[M-H]-,60.0,test,COCCn1c(SC(C)C)nnc1-c1c[nH]c2ccccc12 +519749,COCCn1c(SC(C)C)nnc1-c1c[nH]c2ccccc12,315.12851,[M-H]-,30.0,test,COCCn1c(SC(C)C)nnc1-c1c[nH]c2ccccc12 +519750,COCCn1c(SC(C)C)nnc1-c1c[nH]c2ccccc12,315.12851,[M-H]-,20.0,test,COCCn1c(SC(C)C)nnc1-c1c[nH]c2ccccc12 +519751,COCCn1c(SC(C)C)nnc1-c1c[nH]c2ccccc12,315.12851,[M-H]-,60.0,test,COCCn1c(SC(C)C)nnc1-c1c[nH]c2ccccc12 +519752,COCCn1c(SC(C)C)nnc1-c1c[nH]c2ccccc12,315.12851,[M-H]-,30.0,test,COCCn1c(SC(C)C)nnc1-c1c[nH]c2ccccc12 +519753,COCCn1c(SC(C)C)nnc1-c1c[nH]c2ccccc12,315.12851,[M-H]-,20.0,test,COCCn1c(SC(C)C)nnc1-c1c[nH]c2ccccc12 +519754,COCCn1c(SC(C)C)nnc1-c1c[nH]c2ccccc12,351.10518,[M+Cl]-,20.0,test,COCCn1c(SC(C)C)nnc1-c1c[nH]c2ccccc12 +519755,COCCn1c(SC(C)C)nnc1-c1c[nH]c2ccccc12,351.10518,[M+Cl]-,20.0,test,COCCn1c(SC(C)C)nnc1-c1c[nH]c2ccccc12 +519756,COCCn1c(SC(C)C)nnc1-c1c[nH]c2ccccc12,351.10518,[M+Cl]-,60.0,test,COCCn1c(SC(C)C)nnc1-c1c[nH]c2ccccc12 +519757,COCCn1c(SC(C)C)nnc1-c1c[nH]c2ccccc12,351.10518,[M+Cl]-,15.0,test,COCCn1c(SC(C)C)nnc1-c1c[nH]c2ccccc12 +519758,COCCn1c(SC(C)C)nnc1-c1c[nH]c2ccccc12,351.10518,[M+Cl]-,20.0,test,COCCn1c(SC(C)C)nnc1-c1c[nH]c2ccccc12 +519759,COCCn1c(SC(C)C)nnc1-c1c[nH]c2ccccc12,361.13398,[M+FA]-,20.0,test,COCCn1c(SC(C)C)nnc1-c1c[nH]c2ccccc12 +519760,COCCn1c(SC(C)C)nnc1-c1c[nH]c2ccccc12,361.13398,[M+FA]-,20.0,test,COCCn1c(SC(C)C)nnc1-c1c[nH]c2ccccc12 +519761,COCCn1c(SC(C)C)nnc1-c1c[nH]c2ccccc12,361.13398,[M+FA]-,60.0,test,COCCn1c(SC(C)C)nnc1-c1c[nH]c2ccccc12 +519762,COCCn1c(SC(C)C)nnc1-c1c[nH]c2ccccc12,361.13398,[M+FA]-,30.0,test,COCCn1c(SC(C)C)nnc1-c1c[nH]c2ccccc12 +519763,COCCn1c(SC(C)C)nnc1-c1c[nH]c2ccccc12,361.13398,[M+FA]-,20.0,test,COCCn1c(SC(C)C)nnc1-c1c[nH]c2ccccc12 +519764,O=C(NCC1CCN(c2ccccn2)CC1)Nc1cccs1,315.12851,[M-H]-,20.0,test,O=C(NCC1CCN(c2ccccn2)CC1)Nc1cccs1 +519765,O=C(NCC1CCN(c2ccccn2)CC1)Nc1cccs1,315.12851,[M-H]-,20.0,test,O=C(NCC1CCN(c2ccccn2)CC1)Nc1cccs1 +519766,O=C(NCC1CCN(c2ccccn2)CC1)Nc1cccs1,315.12851,[M-H]-,60.0,test,O=C(NCC1CCN(c2ccccn2)CC1)Nc1cccs1 +519767,O=C(NCC1CCN(c2ccccn2)CC1)Nc1cccs1,315.12851,[M-H]-,30.0,test,O=C(NCC1CCN(c2ccccn2)CC1)Nc1cccs1 +519768,O=C(NCC1CCN(c2ccccn2)CC1)Nc1cccs1,315.12851,[M-H]-,20.0,test,O=C(NCC1CCN(c2ccccn2)CC1)Nc1cccs1 +519769,O=C(NCC1CCN(c2ccccn2)CC1)Nc1cccs1,315.12851,[M-H]-,20.0,test,O=C(NCC1CCN(c2ccccn2)CC1)Nc1cccs1 +519770,O=C(NCC1CCN(c2ccccn2)CC1)Nc1cccs1,315.12851,[M-H]-,30.0,test,O=C(NCC1CCN(c2ccccn2)CC1)Nc1cccs1 +519771,O=C(NCC1CCN(c2ccccn2)CC1)Nc1cccs1,315.12851,[M-H]-,60.0,test,O=C(NCC1CCN(c2ccccn2)CC1)Nc1cccs1 +519772,O=C(NCC1CCN(c2ccccn2)CC1)Nc1cccs1,351.10518,[M+Cl]-,20.0,test,O=C(NCC1CCN(c2ccccn2)CC1)Nc1cccs1 +519773,O=C(NCC1CCN(c2ccccn2)CC1)Nc1cccs1,351.10518,[M+Cl]-,15.0,test,O=C(NCC1CCN(c2ccccn2)CC1)Nc1cccs1 +519774,O=C(NCC1CCN(c2ccccn2)CC1)Nc1cccs1,351.10518,[M+Cl]-,20.0,test,O=C(NCC1CCN(c2ccccn2)CC1)Nc1cccs1 +519775,O=C(NCC1CCN(c2ccccn2)CC1)Nc1cccs1,361.13398,[M+FA]-,20.0,test,O=C(NCC1CCN(c2ccccn2)CC1)Nc1cccs1 +519776,O=C(NCC1CCN(c2ccccn2)CC1)Nc1cccs1,361.13398,[M+FA]-,20.0,test,O=C(NCC1CCN(c2ccccn2)CC1)Nc1cccs1 +519777,O=C(NCC1CCN(c2ccccn2)CC1)Nc1cccs1,361.13398,[M+FA]-,60.0,test,O=C(NCC1CCN(c2ccccn2)CC1)Nc1cccs1 +519778,O=C(NCC1CCN(c2ccccn2)CC1)Nc1cccs1,361.13398,[M+FA]-,15.0,test,O=C(NCC1CCN(c2ccccn2)CC1)Nc1cccs1 +519779,O=C(NCC1CCN(c2ccccn2)CC1)Nc1cccs1,361.13398,[M+FA]-,20.0,test,O=C(NCC1CCN(c2ccccn2)CC1)Nc1cccs1 +519780,O=C(N1CC(Cn2cncn2)C1)C1(c2cccs2)CCCC1,317.14306,[M+H]+,20.0,test,O=C(N1CC(Cn2cncn2)C1)C1(c2cccs2)CCCC1 +519781,O=C(N1CC(Cn2cncn2)C1)C1(c2cccs2)CCCC1,317.14306,[M+H]+,20.0,test,O=C(N1CC(Cn2cncn2)C1)C1(c2cccs2)CCCC1 +519782,O=C(N1CC(Cn2cncn2)C1)C1(c2cccs2)CCCC1,317.14306,[M+H]+,60.0,test,O=C(N1CC(Cn2cncn2)C1)C1(c2cccs2)CCCC1 +519783,O=C(N1CC(Cn2cncn2)C1)C1(c2cccs2)CCCC1,317.14306,[M+H]+,30.0,test,O=C(N1CC(Cn2cncn2)C1)C1(c2cccs2)CCCC1 +519784,O=C(N1CC(Cn2cncn2)C1)C1(c2cccs2)CCCC1,317.14306,[M+H]+,20.0,test,O=C(N1CC(Cn2cncn2)C1)C1(c2cccs2)CCCC1 +519785,O=C(N1CC(Cn2cncn2)C1)C1(c2cccs2)CCCC1,317.14306,[M+H]+,30.0,test,O=C(N1CC(Cn2cncn2)C1)C1(c2cccs2)CCCC1 +519786,O=C(N1CC(Cn2cncn2)C1)C1(c2cccs2)CCCC1,317.14306,[M+H]+,60.0,test,O=C(N1CC(Cn2cncn2)C1)C1(c2cccs2)CCCC1 +519787,O=C(N1CC(Cn2cncn2)C1)C1(c2cccs2)CCCC1,317.14306,[M+H]+,20.0,test,O=C(N1CC(Cn2cncn2)C1)C1(c2cccs2)CCCC1 +519788,O=C(NCCN1CCN(c2ccccn2)CC1)c1cccs1,317.14306,[M+H]+,20.0,test,O=C(NCCN1CCN(c2ccccn2)CC1)c1cccs1 +519789,O=C(NCCN1CCN(c2ccccn2)CC1)c1cccs1,317.14306,[M+H]+,20.0,test,O=C(NCCN1CCN(c2ccccn2)CC1)c1cccs1 +519790,O=C(NCCN1CCN(c2ccccn2)CC1)c1cccs1,317.14306,[M+H]+,60.0,test,O=C(NCCN1CCN(c2ccccn2)CC1)c1cccs1 +519791,O=C(NCCN1CCN(c2ccccn2)CC1)c1cccs1,317.14306,[M+H]+,30.0,test,O=C(NCCN1CCN(c2ccccn2)CC1)c1cccs1 +519792,O=C(NCCN1CCN(c2ccccn2)CC1)c1cccs1,317.14306,[M+H]+,20.0,test,O=C(NCCN1CCN(c2ccccn2)CC1)c1cccs1 +519793,O=C(NCCN1CCN(c2ccccn2)CC1)c1cccs1,317.14306,[M+H]+,60.0,test,O=C(NCCN1CCN(c2ccccn2)CC1)c1cccs1 +519794,O=C(NCCN1CCN(c2ccccn2)CC1)c1cccs1,317.14306,[M+H]+,30.0,test,O=C(NCCN1CCN(c2ccccn2)CC1)c1cccs1 +519795,O=C(NCCN1CCN(c2ccccn2)CC1)c1cccs1,317.14306,[M+H]+,20.0,test,O=C(NCCN1CCN(c2ccccn2)CC1)c1cccs1 +519796,O=C1NCCCC1N1CCN(c2nsc3ccccc23)CC1,317.14306,[M+H]+,20.0,test,O=C1NCCCC1N1CCN(c2nsc3ccccc23)CC1 +519797,O=C1NCCCC1N1CCN(c2nsc3ccccc23)CC1,317.14306,[M+H]+,20.0,test,O=C1NCCCC1N1CCN(c2nsc3ccccc23)CC1 +519798,O=C1NCCCC1N1CCN(c2nsc3ccccc23)CC1,317.14306,[M+H]+,45.0,test,O=C1NCCCC1N1CCN(c2nsc3ccccc23)CC1 +519799,O=C1NCCCC1N1CCN(c2nsc3ccccc23)CC1,317.14306,[M+H]+,60.0,test,O=C1NCCCC1N1CCN(c2nsc3ccccc23)CC1 +519800,O=C1NCCCC1N1CCN(c2nsc3ccccc23)CC1,317.14306,[M+H]+,20.0,test,O=C1NCCCC1N1CCN(c2nsc3ccccc23)CC1 +519801,O=C1NCCCC1N1CCN(c2nsc3ccccc23)CC1,317.14306,[M+H]+,60.0,test,O=C1NCCCC1N1CCN(c2nsc3ccccc23)CC1 +519802,O=C1NCCCC1N1CCN(c2nsc3ccccc23)CC1,317.14306,[M+H]+,45.0,test,O=C1NCCCC1N1CCN(c2nsc3ccccc23)CC1 +519803,O=C1NCCCC1N1CCN(c2nsc3ccccc23)CC1,317.14306,[M+H]+,20.0,test,O=C1NCCCC1N1CCN(c2nsc3ccccc23)CC1 +519804,CCCCc1nnc2sc(COc3ccc(C)c(C)c3)nn12,317.14306,[M+H]+,20.0,test,CCCCc1nnc2sc(COc3ccc(C)c(C)c3)nn12 +519805,CCCCc1nnc2sc(COc3ccc(C)c(C)c3)nn12,317.14306,[M+H]+,20.0,test,CCCCc1nnc2sc(COc3ccc(C)c(C)c3)nn12 +519806,CCCCc1nnc2sc(COc3ccc(C)c(C)c3)nn12,317.14306,[M+H]+,30.0,test,CCCCc1nnc2sc(COc3ccc(C)c(C)c3)nn12 +519807,CCCCc1nnc2sc(COc3ccc(C)c(C)c3)nn12,317.14306,[M+H]+,60.0,test,CCCCc1nnc2sc(COc3ccc(C)c(C)c3)nn12 +519808,CCCCc1nnc2sc(COc3ccc(C)c(C)c3)nn12,317.14306,[M+H]+,20.0,test,CCCCc1nnc2sc(COc3ccc(C)c(C)c3)nn12 +519809,CCCCc1nnc2sc(COc3ccc(C)c(C)c3)nn12,317.14306,[M+H]+,45.0,test,CCCCc1nnc2sc(COc3ccc(C)c(C)c3)nn12 +519810,CCCCc1nnc2sc(COc3ccc(C)c(C)c3)nn12,317.14306,[M+H]+,60.0,test,CCCCc1nnc2sc(COc3ccc(C)c(C)c3)nn12 +519811,CCCCc1nnc2sc(COc3ccc(C)c(C)c3)nn12,317.14306,[M+H]+,20.0,test,CCCCc1nnc2sc(COc3ccc(C)c(C)c3)nn12 +519812,COCCn1c(SC(C)C)nnc1-c1c[nH]c2ccccc12,317.14306,[M+H]+,20.0,test,COCCn1c(SC(C)C)nnc1-c1c[nH]c2ccccc12 +519813,COCCn1c(SC(C)C)nnc1-c1c[nH]c2ccccc12,317.14306,[M+H]+,20.0,test,COCCn1c(SC(C)C)nnc1-c1c[nH]c2ccccc12 +519814,COCCn1c(SC(C)C)nnc1-c1c[nH]c2ccccc12,317.14306,[M+H]+,45.0,test,COCCn1c(SC(C)C)nnc1-c1c[nH]c2ccccc12 +519815,COCCn1c(SC(C)C)nnc1-c1c[nH]c2ccccc12,317.14306,[M+H]+,60.0,test,COCCn1c(SC(C)C)nnc1-c1c[nH]c2ccccc12 +519816,COCCn1c(SC(C)C)nnc1-c1c[nH]c2ccccc12,317.14306,[M+H]+,20.0,test,COCCn1c(SC(C)C)nnc1-c1c[nH]c2ccccc12 +519817,COCCn1c(SC(C)C)nnc1-c1c[nH]c2ccccc12,317.14306,[M+H]+,20.0,test,COCCn1c(SC(C)C)nnc1-c1c[nH]c2ccccc12 +519818,COCCn1c(SC(C)C)nnc1-c1c[nH]c2ccccc12,317.14306,[M+H]+,45.0,test,COCCn1c(SC(C)C)nnc1-c1c[nH]c2ccccc12 +519819,COCCn1c(SC(C)C)nnc1-c1c[nH]c2ccccc12,317.14306,[M+H]+,60.0,test,COCCn1c(SC(C)C)nnc1-c1c[nH]c2ccccc12 +519820,CCCc1ccc(C(=O)N2CCN(c3cnsn3)CC2)cc1,317.14306,[M+H]+,20.0,test,CCCc1ccc(C(=O)N2CCN(c3cnsn3)CC2)cc1 +519821,CCCc1ccc(C(=O)N2CCN(c3cnsn3)CC2)cc1,317.14306,[M+H]+,20.0,test,CCCc1ccc(C(=O)N2CCN(c3cnsn3)CC2)cc1 +519822,CCCc1ccc(C(=O)N2CCN(c3cnsn3)CC2)cc1,317.14306,[M+H]+,30.0,test,CCCc1ccc(C(=O)N2CCN(c3cnsn3)CC2)cc1 +519823,CCCc1ccc(C(=O)N2CCN(c3cnsn3)CC2)cc1,317.14306,[M+H]+,60.0,test,CCCc1ccc(C(=O)N2CCN(c3cnsn3)CC2)cc1 +519824,CCCc1ccc(C(=O)N2CCN(c3cnsn3)CC2)cc1,317.14306,[M+H]+,15.0,test,CCCc1ccc(C(=O)N2CCN(c3cnsn3)CC2)cc1 +519825,CCCc1ccc(C(=O)N2CCN(c3cnsn3)CC2)cc1,317.14306,[M+H]+,20.0,test,CCCc1ccc(C(=O)N2CCN(c3cnsn3)CC2)cc1 +519826,CCCc1ccc(C(=O)N2CCN(c3cnsn3)CC2)cc1,317.14306,[M+H]+,20.0,test,CCCc1ccc(C(=O)N2CCN(c3cnsn3)CC2)cc1 +519827,CCCc1ccc(C(=O)N2CCN(c3cnsn3)CC2)cc1,317.14306,[M+H]+,60.0,test,CCCc1ccc(C(=O)N2CCN(c3cnsn3)CC2)cc1 +519828,O=C(NCC1CCN(c2ccccn2)CC1)Nc1cccs1,317.14306,[M+H]+,20.0,test,O=C(NCC1CCN(c2ccccn2)CC1)Nc1cccs1 +519829,O=C(NCC1CCN(c2ccccn2)CC1)Nc1cccs1,317.14306,[M+H]+,20.0,test,O=C(NCC1CCN(c2ccccn2)CC1)Nc1cccs1 +519830,O=C(NCC1CCN(c2ccccn2)CC1)Nc1cccs1,317.14306,[M+H]+,60.0,test,O=C(NCC1CCN(c2ccccn2)CC1)Nc1cccs1 +519831,O=C(NCC1CCN(c2ccccn2)CC1)Nc1cccs1,317.14306,[M+H]+,30.0,test,O=C(NCC1CCN(c2ccccn2)CC1)Nc1cccs1 +519832,O=C(NCC1CCN(c2ccccn2)CC1)Nc1cccs1,317.14306,[M+H]+,20.0,test,O=C(NCC1CCN(c2ccccn2)CC1)Nc1cccs1 +519833,O=C(NCC1CCN(c2ccccn2)CC1)Nc1cccs1,317.14306,[M+H]+,60.0,test,O=C(NCC1CCN(c2ccccn2)CC1)Nc1cccs1 +519834,O=C(NCC1CCN(c2ccccn2)CC1)Nc1cccs1,317.14306,[M+H]+,30.0,test,O=C(NCC1CCN(c2ccccn2)CC1)Nc1cccs1 +519835,O=C(NCC1CCN(c2ccccn2)CC1)Nc1cccs1,317.14306,[M+H]+,20.0,test,O=C(NCC1CCN(c2ccccn2)CC1)Nc1cccs1 +519836,COc1ccccc1N1CCN(c2nnc(C3CC3)s2)CC1,317.14306,[M+H]+,20.0,test,COc1ccccc1N1CCN(c2nnc(C3CC3)s2)CC1 +519837,COc1ccccc1N1CCN(c2nnc(C3CC3)s2)CC1,317.14306,[M+H]+,20.0,test,COc1ccccc1N1CCN(c2nnc(C3CC3)s2)CC1 +519838,COc1ccccc1N1CCN(c2nnc(C3CC3)s2)CC1,317.14306,[M+H]+,45.0,test,COc1ccccc1N1CCN(c2nnc(C3CC3)s2)CC1 +519839,COc1ccccc1N1CCN(c2nnc(C3CC3)s2)CC1,317.14306,[M+H]+,60.0,test,COc1ccccc1N1CCN(c2nnc(C3CC3)s2)CC1 +519840,COc1ccccc1N1CCN(c2nnc(C3CC3)s2)CC1,317.14306,[M+H]+,20.0,test,COc1ccccc1N1CCN(c2nnc(C3CC3)s2)CC1 +519841,COc1ccccc1N1CCN(c2nnc(C3CC3)s2)CC1,317.14306,[M+H]+,45.0,test,COc1ccccc1N1CCN(c2nnc(C3CC3)s2)CC1 +519842,COc1ccccc1N1CCN(c2nnc(C3CC3)s2)CC1,317.14306,[M+H]+,60.0,test,COc1ccccc1N1CCN(c2nnc(C3CC3)s2)CC1 +519843,COc1ccccc1N1CCN(c2nnc(C3CC3)s2)CC1,317.14306,[M+H]+,20.0,test,COc1ccccc1N1CCN(c2nnc(C3CC3)s2)CC1 +519844,Cc1csc(C(=O)N2CCC(Nc3cc(C)ncn3)CC2)c1,317.14306,[M+H]+,20.0,test,Cc1csc(C(=O)N2CCC(Nc3cc(C)ncn3)CC2)c1 +519845,Cc1csc(C(=O)N2CCC(Nc3cc(C)ncn3)CC2)c1,317.14306,[M+H]+,20.0,test,Cc1csc(C(=O)N2CCC(Nc3cc(C)ncn3)CC2)c1 +519846,Cc1csc(C(=O)N2CCC(Nc3cc(C)ncn3)CC2)c1,317.14306,[M+H]+,45.0,test,Cc1csc(C(=O)N2CCC(Nc3cc(C)ncn3)CC2)c1 +519847,Cc1csc(C(=O)N2CCC(Nc3cc(C)ncn3)CC2)c1,317.14306,[M+H]+,60.0,test,Cc1csc(C(=O)N2CCC(Nc3cc(C)ncn3)CC2)c1 +519848,Cc1csc(C(=O)N2CCC(Nc3cc(C)ncn3)CC2)c1,317.14306,[M+H]+,20.0,test,Cc1csc(C(=O)N2CCC(Nc3cc(C)ncn3)CC2)c1 +519849,Cc1csc(C(=O)N2CCC(Nc3cc(C)ncn3)CC2)c1,317.14306,[M+H]+,45.0,test,Cc1csc(C(=O)N2CCC(Nc3cc(C)ncn3)CC2)c1 +519850,Cc1csc(C(=O)N2CCC(Nc3cc(C)ncn3)CC2)c1,317.14306,[M+H]+,60.0,test,Cc1csc(C(=O)N2CCC(Nc3cc(C)ncn3)CC2)c1 +519851,Cc1csc(C(=O)N2CCC(Nc3cc(C)ncn3)CC2)c1,317.14306,[M+H]+,20.0,test,Cc1csc(C(=O)N2CCC(Nc3cc(C)ncn3)CC2)c1 +519852,N#Cc1ccnc(N2CCCC(C(=O)N3CCSCC3)C2)c1,317.14306,[M+H]+,20.0,test,N#Cc1ccnc(N2CCCC(C(=O)N3CCSCC3)C2)c1 +519853,N#Cc1ccnc(N2CCCC(C(=O)N3CCSCC3)C2)c1,317.14306,[M+H]+,20.0,test,N#Cc1ccnc(N2CCCC(C(=O)N3CCSCC3)C2)c1 +519854,N#Cc1ccnc(N2CCCC(C(=O)N3CCSCC3)C2)c1,317.14306,[M+H]+,60.0,test,N#Cc1ccnc(N2CCCC(C(=O)N3CCSCC3)C2)c1 +519855,N#Cc1ccnc(N2CCCC(C(=O)N3CCSCC3)C2)c1,317.14306,[M+H]+,30.0,test,N#Cc1ccnc(N2CCCC(C(=O)N3CCSCC3)C2)c1 +519856,N#Cc1ccnc(N2CCCC(C(=O)N3CCSCC3)C2)c1,317.14306,[M+H]+,20.0,test,N#Cc1ccnc(N2CCCC(C(=O)N3CCSCC3)C2)c1 +519857,N#Cc1ccnc(N2CCCC(C(=O)N3CCSCC3)C2)c1,317.14306,[M+H]+,30.0,test,N#Cc1ccnc(N2CCCC(C(=O)N3CCSCC3)C2)c1 +519858,N#Cc1ccnc(N2CCCC(C(=O)N3CCSCC3)C2)c1,317.14306,[M+H]+,60.0,test,N#Cc1ccnc(N2CCCC(C(=O)N3CCSCC3)C2)c1 +519859,N#Cc1ccnc(N2CCCC(C(=O)N3CCSCC3)C2)c1,317.14306,[M+H]+,20.0,test,N#Cc1ccnc(N2CCCC(C(=O)N3CCSCC3)C2)c1 +519860,CN(C)c1ncc2c(n1)CCC(NC(=O)Cc1cccs1)C2,317.14306,[M+H]+,20.0,test,CN(C)c1ncc2c(n1)CCC(NC(=O)Cc1cccs1)C2 +519861,CN(C)c1ncc2c(n1)CCC(NC(=O)Cc1cccs1)C2,317.14306,[M+H]+,20.0,test,CN(C)c1ncc2c(n1)CCC(NC(=O)Cc1cccs1)C2 +519862,CN(C)c1ncc2c(n1)CCC(NC(=O)Cc1cccs1)C2,317.14306,[M+H]+,45.0,test,CN(C)c1ncc2c(n1)CCC(NC(=O)Cc1cccs1)C2 +519863,CN(C)c1ncc2c(n1)CCC(NC(=O)Cc1cccs1)C2,317.14306,[M+H]+,60.0,test,CN(C)c1ncc2c(n1)CCC(NC(=O)Cc1cccs1)C2 +519864,CN(C)c1ncc2c(n1)CCC(NC(=O)Cc1cccs1)C2,317.14306,[M+H]+,20.0,test,CN(C)c1ncc2c(n1)CCC(NC(=O)Cc1cccs1)C2 +519865,CN(C)c1ncc2c(n1)CCC(NC(=O)Cc1cccs1)C2,317.14306,[M+H]+,45.0,test,CN(C)c1ncc2c(n1)CCC(NC(=O)Cc1cccs1)C2 +519866,CN(C)c1ncc2c(n1)CCC(NC(=O)Cc1cccs1)C2,317.14306,[M+H]+,20.0,test,CN(C)c1ncc2c(n1)CCC(NC(=O)Cc1cccs1)C2 +519867,CN(C)c1ncc2c(n1)CCC(NC(=O)Cc1cccs1)C2,317.14306,[M+H]+,60.0,test,CN(C)c1ncc2c(n1)CCC(NC(=O)Cc1cccs1)C2 +519868,Cc1nc(C)c(CN2C3CCC2CC(n2cc(Cl)cn2)C3)s1,337.12482,[M+H]+,20.0,test,Cc1nc(C)c(CN2C3CCC2CC(n2cc(Cl)cn2)C3)s1 +519869,Cc1nc(C)c(CN2C3CCC2CC(n2cc(Cl)cn2)C3)s1,337.12482,[M+H]+,20.0,test,Cc1nc(C)c(CN2C3CCC2CC(n2cc(Cl)cn2)C3)s1 +519870,Cc1nc(C)c(CN2C3CCC2CC(n2cc(Cl)cn2)C3)s1,337.12482,[M+H]+,60.0,test,Cc1nc(C)c(CN2C3CCC2CC(n2cc(Cl)cn2)C3)s1 +519871,Cc1nc(C)c(CN2C3CCC2CC(n2cc(Cl)cn2)C3)s1,337.12482,[M+H]+,30.0,test,Cc1nc(C)c(CN2C3CCC2CC(n2cc(Cl)cn2)C3)s1 +519872,Cc1nc(C)c(CN2C3CCC2CC(n2cc(Cl)cn2)C3)s1,337.12482,[M+H]+,20.0,test,Cc1nc(C)c(CN2C3CCC2CC(n2cc(Cl)cn2)C3)s1 +519873,Cc1nc(C)c(CN2C3CCC2CC(n2cc(Cl)cn2)C3)s1,337.12482,[M+H]+,60.0,test,Cc1nc(C)c(CN2C3CCC2CC(n2cc(Cl)cn2)C3)s1 +519874,Cc1nc(C)c(CN2C3CCC2CC(n2cc(Cl)cn2)C3)s1,337.12482,[M+H]+,30.0,test,Cc1nc(C)c(CN2C3CCC2CC(n2cc(Cl)cn2)C3)s1 +519875,Cc1nc(C)c(CN2C3CCC2CC(n2cc(Cl)cn2)C3)s1,337.12482,[M+H]+,20.0,test,Cc1nc(C)c(CN2C3CCC2CC(n2cc(Cl)cn2)C3)s1 +519876,Cc1cc(S(=O)(=O)NC(C)CCc2ccccc2)cnc1N,318.12817,[M-H]-,20.0,test,Cc1cc(S(=O)(=O)NC(C)CCc2ccccc2)cnc1N +519877,Cc1cc(S(=O)(=O)NC(C)CCc2ccccc2)cnc1N,318.12817,[M-H]-,20.0,test,Cc1cc(S(=O)(=O)NC(C)CCc2ccccc2)cnc1N +519878,Cc1cc(S(=O)(=O)NC(C)CCc2ccccc2)cnc1N,318.12817,[M-H]-,60.0,test,Cc1cc(S(=O)(=O)NC(C)CCc2ccccc2)cnc1N +519879,Cc1cc(S(=O)(=O)NC(C)CCc2ccccc2)cnc1N,318.12817,[M-H]-,20.0,test,Cc1cc(S(=O)(=O)NC(C)CCc2ccccc2)cnc1N +519880,Cc1cc(S(=O)(=O)NC(C)CCc2ccccc2)cnc1N,318.12817,[M-H]-,45.0,test,Cc1cc(S(=O)(=O)NC(C)CCc2ccccc2)cnc1N +519881,COCCN1CCCC(NC(=O)c2cc3c(cncc3)s2)C1,318.12817,[M-H]-,20.0,test,COCCN1CCCC(NC(=O)c2cc3ccncc3s2)C1 +519882,COCCN1CCCC(NC(=O)c2cc3c(cncc3)s2)C1,318.12817,[M-H]-,20.0,test,COCCN1CCCC(NC(=O)c2cc3ccncc3s2)C1 +519883,COCCN1CCCC(NC(=O)c2cc3c(cncc3)s2)C1,318.12817,[M-H]-,60.0,test,COCCN1CCCC(NC(=O)c2cc3ccncc3s2)C1 +519884,COCCN1CCCC(NC(=O)c2cc3c(cncc3)s2)C1,318.12817,[M-H]-,30.0,test,COCCN1CCCC(NC(=O)c2cc3ccncc3s2)C1 +519885,COCCN1CCCC(NC(=O)c2cc3c(cncc3)s2)C1,318.12817,[M-H]-,20.0,test,COCCN1CCCC(NC(=O)c2cc3ccncc3s2)C1 +519886,CC1OCCN(Cc2nc3c(c4c(CCC4)s3)c(=O)[nH]2)C1C,320.14272,[M+H]+,20.0,test,CC1OCCN(Cc2nc3sc4c(c3c(=O)[nH]2)CCC4)C1C +519887,CC1OCCN(Cc2nc3c(c4c(CCC4)s3)c(=O)[nH]2)C1C,320.14272,[M+H]+,20.0,test,CC1OCCN(Cc2nc3sc4c(c3c(=O)[nH]2)CCC4)C1C +519888,CC1OCCN(Cc2nc3c(c4c(CCC4)s3)c(=O)[nH]2)C1C,320.14272,[M+H]+,60.0,test,CC1OCCN(Cc2nc3sc4c(c3c(=O)[nH]2)CCC4)C1C +519889,CC1OCCN(Cc2nc3c(c4c(CCC4)s3)c(=O)[nH]2)C1C,320.14272,[M+H]+,20.0,test,CC1OCCN(Cc2nc3sc4c(c3c(=O)[nH]2)CCC4)C1C +519890,CC1OCCN(Cc2nc3c(c4c(CCC4)s3)c(=O)[nH]2)C1C,320.14272,[M+H]+,45.0,test,CC1OCCN(Cc2nc3sc4c(c3c(=O)[nH]2)CCC4)C1C +519891,CC1OCCN(Cc2nc3c(c4c(CCC4)s3)c(=O)[nH]2)C1C,320.14272,[M+H]+,60.0,test,CC1OCCN(Cc2nc3sc4c(c3c(=O)[nH]2)CCC4)C1C +519892,CC1OCCN(Cc2nc3c(c4c(CCC4)s3)c(=O)[nH]2)C1C,320.14272,[M+H]+,20.0,test,CC1OCCN(Cc2nc3sc4c(c3c(=O)[nH]2)CCC4)C1C +519893,CC1OCCN(Cc2nc3c(c4c(CCC4)s3)c(=O)[nH]2)C1C,320.14272,[M+H]+,45.0,test,CC1OCCN(Cc2nc3sc4c(c3c(=O)[nH]2)CCC4)C1C +519894,COCCN1CCCC(NC(=O)c2cc3c(cncc3)s2)C1,320.14272,[M+H]+,20.0,test,COCCN1CCCC(NC(=O)c2cc3ccncc3s2)C1 +519895,COCCN1CCCC(NC(=O)c2cc3c(cncc3)s2)C1,320.14272,[M+H]+,20.0,test,COCCN1CCCC(NC(=O)c2cc3ccncc3s2)C1 +519896,COCCN1CCCC(NC(=O)c2cc3c(cncc3)s2)C1,320.14272,[M+H]+,60.0,test,COCCN1CCCC(NC(=O)c2cc3ccncc3s2)C1 +519897,COCCN1CCCC(NC(=O)c2cc3c(cncc3)s2)C1,320.14272,[M+H]+,30.0,test,COCCN1CCCC(NC(=O)c2cc3ccncc3s2)C1 +519898,COCCN1CCCC(NC(=O)c2cc3c(cncc3)s2)C1,320.14272,[M+H]+,20.0,test,COCCN1CCCC(NC(=O)c2cc3ccncc3s2)C1 +519899,COCCN1CCCC(NC(=O)c2cc3c(cncc3)s2)C1,320.14272,[M+H]+,60.0,test,COCCN1CCCC(NC(=O)c2cc3ccncc3s2)C1 +519900,COCCN1CCCC(NC(=O)c2cc3c(cncc3)s2)C1,320.14272,[M+H]+,30.0,test,COCCN1CCCC(NC(=O)c2cc3ccncc3s2)C1 +519901,COCCN1CCCC(NC(=O)c2cc3c(cncc3)s2)C1,320.14272,[M+H]+,20.0,test,COCCN1CCCC(NC(=O)c2cc3ccncc3s2)C1 +519902,CC(c1nc2ccccc2s1)N1CCN(CCC(=O)O)CC1,320.14272,[M+H]+,20.0,test,CC(c1nc2ccccc2s1)N1CCN(CCC(=O)O)CC1 +519903,CC(c1nc2ccccc2s1)N1CCN(CCC(=O)O)CC1,320.14272,[M+H]+,20.0,test,CC(c1nc2ccccc2s1)N1CCN(CCC(=O)O)CC1 +519904,CC(c1nc2ccccc2s1)N1CCN(CCC(=O)O)CC1,320.14272,[M+H]+,60.0,test,CC(c1nc2ccccc2s1)N1CCN(CCC(=O)O)CC1 +519905,CC(c1nc2ccccc2s1)N1CCN(CCC(=O)O)CC1,320.14272,[M+H]+,30.0,test,CC(c1nc2ccccc2s1)N1CCN(CCC(=O)O)CC1 +519906,CC(c1nc2ccccc2s1)N1CCN(CCC(=O)O)CC1,320.14272,[M+H]+,20.0,test,CC(c1nc2ccccc2s1)N1CCN(CCC(=O)O)CC1 +519907,CC(c1nc2ccccc2s1)N1CCN(CCC(=O)O)CC1,320.14272,[M+H]+,60.0,test,CC(c1nc2ccccc2s1)N1CCN(CCC(=O)O)CC1 +519908,CC(c1nc2ccccc2s1)N1CCN(CCC(=O)O)CC1,320.14272,[M+H]+,30.0,test,CC(c1nc2ccccc2s1)N1CCN(CCC(=O)O)CC1 +519909,CC(c1nc2ccccc2s1)N1CCN(CCC(=O)O)CC1,320.14272,[M+H]+,20.0,test,CC(c1nc2ccccc2s1)N1CCN(CCC(=O)O)CC1 +519910,Cc1cc(S(=O)(=O)NC(C)CCc2ccccc2)cnc1N,320.14272,[M+H]+,20.0,test,Cc1cc(S(=O)(=O)NC(C)CCc2ccccc2)cnc1N +519911,Cc1cc(S(=O)(=O)NC(C)CCc2ccccc2)cnc1N,320.14272,[M+H]+,20.0,test,Cc1cc(S(=O)(=O)NC(C)CCc2ccccc2)cnc1N +519912,Cc1cc(S(=O)(=O)NC(C)CCc2ccccc2)cnc1N,320.14272,[M+H]+,60.0,test,Cc1cc(S(=O)(=O)NC(C)CCc2ccccc2)cnc1N +519913,Cc1cc(S(=O)(=O)NC(C)CCc2ccccc2)cnc1N,320.14272,[M+H]+,20.0,test,Cc1cc(S(=O)(=O)NC(C)CCc2ccccc2)cnc1N +519914,Cc1cc(S(=O)(=O)NC(C)CCc2ccccc2)cnc1N,320.14272,[M+H]+,45.0,test,Cc1cc(S(=O)(=O)NC(C)CCc2ccccc2)cnc1N +519915,Cc1cc(S(=O)(=O)NC(C)CCc2ccccc2)cnc1N,320.14272,[M+H]+,60.0,test,Cc1cc(S(=O)(=O)NC(C)CCc2ccccc2)cnc1N +519916,Cc1cc(S(=O)(=O)NC(C)CCc2ccccc2)cnc1N,320.14272,[M+H]+,20.0,test,Cc1cc(S(=O)(=O)NC(C)CCc2ccccc2)cnc1N +519917,Cc1cc(S(=O)(=O)NC(C)CCc2ccccc2)cnc1N,320.14272,[M+H]+,45.0,test,Cc1cc(S(=O)(=O)NC(C)CCc2ccccc2)cnc1N +519918,CC1CCCN(S(=O)(=O)c2cn(Cc3ccccc3)nc2)C1,320.14272,[M+H]+,20.0,test,CC1CCCN(S(=O)(=O)c2cnn(Cc3ccccc3)c2)C1 +519919,CC1CCCN(S(=O)(=O)c2cn(Cc3ccccc3)nc2)C1,320.14272,[M+H]+,20.0,test,CC1CCCN(S(=O)(=O)c2cnn(Cc3ccccc3)c2)C1 +519920,CC1CCCN(S(=O)(=O)c2cn(Cc3ccccc3)nc2)C1,320.14272,[M+H]+,60.0,test,CC1CCCN(S(=O)(=O)c2cnn(Cc3ccccc3)c2)C1 +519921,CC1CCCN(S(=O)(=O)c2cn(Cc3ccccc3)nc2)C1,320.14272,[M+H]+,30.0,test,CC1CCCN(S(=O)(=O)c2cnn(Cc3ccccc3)c2)C1 +519922,CC1CCCN(S(=O)(=O)c2cn(Cc3ccccc3)nc2)C1,320.14272,[M+H]+,20.0,test,CC1CCCN(S(=O)(=O)c2cnn(Cc3ccccc3)c2)C1 +519923,CC1CCCN(S(=O)(=O)c2cn(Cc3ccccc3)nc2)C1,320.14272,[M+H]+,60.0,test,CC1CCCN(S(=O)(=O)c2cnn(Cc3ccccc3)c2)C1 +519924,CC1CCCN(S(=O)(=O)c2cn(Cc3ccccc3)nc2)C1,320.14272,[M+H]+,30.0,test,CC1CCCN(S(=O)(=O)c2cnn(Cc3ccccc3)c2)C1 +519925,CC1CCCN(S(=O)(=O)c2cn(Cc3ccccc3)nc2)C1,320.14272,[M+H]+,20.0,test,CC1CCCN(S(=O)(=O)c2cnn(Cc3ccccc3)c2)C1 +519926,CC1CCCN(S(=O)(=O)c2cn(Cc3ccccc3)nc2)C1,320.14272,[M+H]+,20.0,test,CC1CCCN(S(=O)(=O)c2cnn(Cc3ccccc3)c2)C1 +519927,CC1CCCN(S(=O)(=O)c2cn(Cc3ccccc3)nc2)C1,320.14272,[M+H]+,20.0,test,CC1CCCN(S(=O)(=O)c2cnn(Cc3ccccc3)c2)C1 +519928,CC1CCCN(S(=O)(=O)c2cn(Cc3ccccc3)nc2)C1,320.14272,[M+H]+,60.0,test,CC1CCCN(S(=O)(=O)c2cnn(Cc3ccccc3)c2)C1 +519929,CC1CCCN(S(=O)(=O)c2cn(Cc3ccccc3)nc2)C1,320.14272,[M+H]+,30.0,test,CC1CCCN(S(=O)(=O)c2cnn(Cc3ccccc3)c2)C1 +519930,CC1CCCN(S(=O)(=O)c2cn(Cc3ccccc3)nc2)C1,320.14272,[M+H]+,20.0,test,CC1CCCN(S(=O)(=O)c2cnn(Cc3ccccc3)c2)C1 +519931,CC1CCCN(S(=O)(=O)c2cn(Cc3ccccc3)nc2)C1,320.14272,[M+H]+,60.0,test,CC1CCCN(S(=O)(=O)c2cnn(Cc3ccccc3)c2)C1 +519932,CC1CCCN(S(=O)(=O)c2cn(Cc3ccccc3)nc2)C1,320.14272,[M+H]+,30.0,test,CC1CCCN(S(=O)(=O)c2cnn(Cc3ccccc3)c2)C1 +519933,CC1CCCN(S(=O)(=O)c2cn(Cc3ccccc3)nc2)C1,320.14272,[M+H]+,20.0,test,CC1CCCN(S(=O)(=O)c2cnn(Cc3ccccc3)c2)C1 +519934,Cc1cncc2cccc(S(=O)(=O)N3CCCNC[C@@H]3C)c12,320.14272,[M+H]+,20.0,test,Cc1cncc2cccc(S(=O)(=O)N3CCCNC[C@@H]3C)c12 +519935,Cc1cncc2cccc(S(=O)(=O)N3CCCNC[C@@H]3C)c12,320.14272,[M+H]+,20.0,test,Cc1cncc2cccc(S(=O)(=O)N3CCCNC[C@@H]3C)c12 +519936,Cc1cncc2cccc(S(=O)(=O)N3CCCNC[C@@H]3C)c12,320.14272,[M+H]+,60.0,test,Cc1cncc2cccc(S(=O)(=O)N3CCCNC[C@@H]3C)c12 +519937,Cc1cncc2cccc(S(=O)(=O)N3CCCNC[C@@H]3C)c12,320.14272,[M+H]+,20.0,test,Cc1cncc2cccc(S(=O)(=O)N3CCCNC[C@@H]3C)c12 +519938,Cc1cncc2cccc(S(=O)(=O)N3CCCNC[C@@H]3C)c12,320.14272,[M+H]+,45.0,test,Cc1cncc2cccc(S(=O)(=O)N3CCCNC[C@@H]3C)c12 +519939,CC(C)CC(=O)Nc1ccc(NC(=S)NC(=O)C2CC2)cc1,318.12817,[M-H]-,20.0,test,CC(C)CC(=O)Nc1ccc(NC(=S)NC(=O)C2CC2)cc1 +519940,CC(C)CC(=O)Nc1ccc(NC(=S)NC(=O)C2CC2)cc1,318.12817,[M-H]-,20.0,test,CC(C)CC(=O)Nc1ccc(NC(=S)NC(=O)C2CC2)cc1 +519941,CC(C)(C)c1ccc(S(=O)(=O)N2CCc3c(C2)[nH]cn3)cc1,318.12817,[M-H]-,20.0,test,CC(C)(C)c1ccc(S(=O)(=O)N2CCc3nc[nH]c3C2)cc1 +519942,CC(C)(C)c1ccc(S(=O)(=O)N2CCc3c(C2)[nH]cn3)cc1,318.12817,[M-H]-,20.0,test,CC(C)(C)c1ccc(S(=O)(=O)N2CCc3nc[nH]c3C2)cc1 +519943,CC(C)(C)c1ccc(S(=O)(=O)N2CCc3c(C2)[nH]cn3)cc1,318.12817,[M-H]-,60.0,test,CC(C)(C)c1ccc(S(=O)(=O)N2CCc3nc[nH]c3C2)cc1 +519944,CC(C)(C)c1ccc(S(=O)(=O)N2CCc3c(C2)[nH]cn3)cc1,318.12817,[M-H]-,30.0,test,CC(C)(C)c1ccc(S(=O)(=O)N2CCc3nc[nH]c3C2)cc1 +519945,CC(C)(C)c1ccc(S(=O)(=O)N2CCc3c(C2)[nH]cn3)cc1,318.12817,[M-H]-,20.0,test,CC(C)(C)c1ccc(S(=O)(=O)N2CCc3nc[nH]c3C2)cc1 +519946,CC(C)(C)c1ccc(S(=O)(=O)N2CCc3c(C2)[nH]cn3)cc1,318.12817,[M-H]-,60.0,test,CC(C)(C)c1ccc(S(=O)(=O)N2CCc3nc[nH]c3C2)cc1 +519947,CC(C)(C)c1ccc(S(=O)(=O)N2CCc3c(C2)[nH]cn3)cc1,318.12817,[M-H]-,30.0,test,CC(C)(C)c1ccc(S(=O)(=O)N2CCc3nc[nH]c3C2)cc1 +519948,CC(C)(C)c1ccc(S(=O)(=O)N2CCc3c(C2)[nH]cn3)cc1,318.12817,[M-H]-,20.0,test,CC(C)(C)c1ccc(S(=O)(=O)N2CCc3nc[nH]c3C2)cc1 +519949,CC(C)(C)c1ccc(S(=O)(=O)N2CCc3c(C2)[nH]cn3)cc1,364.13365,[M+FA]-,20.0,test,CC(C)(C)c1ccc(S(=O)(=O)N2CCc3nc[nH]c3C2)cc1 +519950,CC(C)(C)c1ccc(S(=O)(=O)N2CCc3c(C2)[nH]cn3)cc1,364.13365,[M+FA]-,20.0,test,CC(C)(C)c1ccc(S(=O)(=O)N2CCc3nc[nH]c3C2)cc1 +519951,CC(C)(C)c1ccc(S(=O)(=O)N2CCc3c(C2)[nH]cn3)cc1,364.13365,[M+FA]-,60.0,test,CC(C)(C)c1ccc(S(=O)(=O)N2CCc3nc[nH]c3C2)cc1 +519952,CC(C)(C)c1ccc(S(=O)(=O)N2CCc3c(C2)[nH]cn3)cc1,364.13365,[M+FA]-,15.0,test,CC(C)(C)c1ccc(S(=O)(=O)N2CCc3nc[nH]c3C2)cc1 +519953,CC(C)(C)c1ccc(S(=O)(=O)N2CCc3c(C2)[nH]cn3)cc1,364.13365,[M+FA]-,20.0,test,CC(C)(C)c1ccc(S(=O)(=O)N2CCc3nc[nH]c3C2)cc1 +519954,Cc1nn(CCNC(=O)C2CCOC2)c(C)c1-c1cccs1,320.14272,[M+H]+,20.0,test,Cc1nn(CCNC(=O)C2CCOC2)c(C)c1-c1cccs1 +519955,Cc1nn(CCNC(=O)C2CCOC2)c(C)c1-c1cccs1,320.14272,[M+H]+,20.0,test,Cc1nn(CCNC(=O)C2CCOC2)c(C)c1-c1cccs1 +519956,Cc1nn(CCNC(=O)C2CCOC2)c(C)c1-c1cccs1,320.14272,[M+H]+,60.0,test,Cc1nn(CCNC(=O)C2CCOC2)c(C)c1-c1cccs1 +519957,Cc1nn(CCNC(=O)C2CCOC2)c(C)c1-c1cccs1,320.14272,[M+H]+,30.0,test,Cc1nn(CCNC(=O)C2CCOC2)c(C)c1-c1cccs1 +519958,Cc1nn(CCNC(=O)C2CCOC2)c(C)c1-c1cccs1,320.14272,[M+H]+,20.0,test,Cc1nn(CCNC(=O)C2CCOC2)c(C)c1-c1cccs1 +519959,Cc1nn(CCNC(=O)C2CCOC2)c(C)c1-c1cccs1,320.14272,[M+H]+,60.0,test,Cc1nn(CCNC(=O)C2CCOC2)c(C)c1-c1cccs1 +519960,Cc1nn(CCNC(=O)C2CCOC2)c(C)c1-c1cccs1,320.14272,[M+H]+,30.0,test,Cc1nn(CCNC(=O)C2CCOC2)c(C)c1-c1cccs1 +519961,Cc1nn(CCNC(=O)C2CCOC2)c(C)c1-c1cccs1,320.14272,[M+H]+,20.0,test,Cc1nn(CCNC(=O)C2CCOC2)c(C)c1-c1cccs1 +519962,CN1CCN(C(=O)CC2CSc3ccccc3NC2=O)CC1,320.14272,[M+H]+,20.0,test,CN1CCN(C(=O)CC2CSc3ccccc3NC2=O)CC1 +519963,CN1CCN(C(=O)CC2CSc3ccccc3NC2=O)CC1,320.14272,[M+H]+,20.0,test,CN1CCN(C(=O)CC2CSc3ccccc3NC2=O)CC1 +519964,CN1CCN(C(=O)CC2CSc3ccccc3NC2=O)CC1,320.14272,[M+H]+,60.0,test,CN1CCN(C(=O)CC2CSc3ccccc3NC2=O)CC1 +519965,CN1CCN(C(=O)CC2CSc3ccccc3NC2=O)CC1,320.14272,[M+H]+,30.0,test,CN1CCN(C(=O)CC2CSc3ccccc3NC2=O)CC1 +519966,CN1CCN(C(=O)CC2CSc3ccccc3NC2=O)CC1,320.14272,[M+H]+,20.0,test,CN1CCN(C(=O)CC2CSc3ccccc3NC2=O)CC1 +519967,COc1cc(OC)c(CNCCCSc2ncccn2)cc1,320.14272,[M+H]+,20.0,test,COc1ccc(CNCCCSc2ncccn2)c(OC)c1 +519968,COc1cc(OC)c(CNCCCSc2ncccn2)cc1,320.14272,[M+H]+,20.0,test,COc1ccc(CNCCCSc2ncccn2)c(OC)c1 +519969,COc1cc(OC)c(CNCCCSc2ncccn2)cc1,320.14272,[M+H]+,60.0,test,COc1ccc(CNCCCSc2ncccn2)c(OC)c1 +519970,COc1cc(OC)c(CNCCCSc2ncccn2)cc1,320.14272,[M+H]+,15.0,test,COc1ccc(CNCCCSc2ncccn2)c(OC)c1 +519971,COc1cc(OC)c(CNCCCSc2ncccn2)cc1,320.14272,[M+H]+,20.0,test,COc1ccc(CNCCCSc2ncccn2)c(OC)c1 +519972,CC(C)(C)c1ccc(S(=O)(=O)N2CCc3c(C2)[nH]cn3)cc1,320.14272,[M+H]+,20.0,test,CC(C)(C)c1ccc(S(=O)(=O)N2CCc3nc[nH]c3C2)cc1 +519973,CC(C)(C)c1ccc(S(=O)(=O)N2CCc3c(C2)[nH]cn3)cc1,320.14272,[M+H]+,20.0,test,CC(C)(C)c1ccc(S(=O)(=O)N2CCc3nc[nH]c3C2)cc1 +519974,CC(C)(C)c1ccc(S(=O)(=O)N2CCc3c(C2)[nH]cn3)cc1,320.14272,[M+H]+,60.0,test,CC(C)(C)c1ccc(S(=O)(=O)N2CCc3nc[nH]c3C2)cc1 +519975,CC(C)(C)c1ccc(S(=O)(=O)N2CCc3c(C2)[nH]cn3)cc1,320.14272,[M+H]+,20.0,test,CC(C)(C)c1ccc(S(=O)(=O)N2CCc3nc[nH]c3C2)cc1 +519976,CC(C)(C)c1ccc(S(=O)(=O)N2CCc3c(C2)[nH]cn3)cc1,320.14272,[M+H]+,45.0,test,CC(C)(C)c1ccc(S(=O)(=O)N2CCc3nc[nH]c3C2)cc1 +519977,CC(C)(C)c1ccc(S(=O)(=O)N2CCc3c(C2)[nH]cn3)cc1,320.14272,[M+H]+,60.0,test,CC(C)(C)c1ccc(S(=O)(=O)N2CCc3nc[nH]c3C2)cc1 +519978,CC(C)(C)c1ccc(S(=O)(=O)N2CCc3c(C2)[nH]cn3)cc1,320.14272,[M+H]+,20.0,test,CC(C)(C)c1ccc(S(=O)(=O)N2CCc3nc[nH]c3C2)cc1 +519979,CC(C)(C)c1ccc(S(=O)(=O)N2CCc3c(C2)[nH]cn3)cc1,320.14272,[M+H]+,45.0,test,CC(C)(C)c1ccc(S(=O)(=O)N2CCc3nc[nH]c3C2)cc1 +519980,CC(C)CC(=O)Nc1ccc(NC(=S)NC(=O)C2CC2)cc1,320.14272,[M+H]+,20.0,test,CC(C)CC(=O)Nc1ccc(NC(=S)NC(=O)C2CC2)cc1 +519981,CC(C)CC(=O)Nc1ccc(NC(=S)NC(=O)C2CC2)cc1,320.14272,[M+H]+,20.0,test,CC(C)CC(=O)Nc1ccc(NC(=S)NC(=O)C2CC2)cc1 +519982,CC(C)CC(=O)Nc1ccc(NC(=S)NC(=O)C2CC2)cc1,320.14272,[M+H]+,60.0,test,CC(C)CC(=O)Nc1ccc(NC(=S)NC(=O)C2CC2)cc1 +519983,CC(C)CC(=O)Nc1ccc(NC(=S)NC(=O)C2CC2)cc1,320.14272,[M+H]+,30.0,test,CC(C)CC(=O)Nc1ccc(NC(=S)NC(=O)C2CC2)cc1 +519984,CC(C)CC(=O)Nc1ccc(NC(=S)NC(=O)C2CC2)cc1,320.14272,[M+H]+,20.0,test,CC(C)CC(=O)Nc1ccc(NC(=S)NC(=O)C2CC2)cc1 +519985,CC(C)CC(=O)Nc1ccc(NC(=S)NC(=O)C2CC2)cc1,320.14272,[M+H]+,60.0,test,CC(C)CC(=O)Nc1ccc(NC(=S)NC(=O)C2CC2)cc1 +519986,CC(C)CC(=O)Nc1ccc(NC(=S)NC(=O)C2CC2)cc1,320.14272,[M+H]+,30.0,test,CC(C)CC(=O)Nc1ccc(NC(=S)NC(=O)C2CC2)cc1 +519987,CC(C)CC(=O)Nc1ccc(NC(=S)NC(=O)C2CC2)cc1,320.14272,[M+H]+,20.0,test,CC(C)CC(=O)Nc1ccc(NC(=S)NC(=O)C2CC2)cc1 +519988,CC(C)(C)c1ccc(S(=O)(=O)N2CCc3nc[nH]c3C2)cc1,318.12817,[M-H]-,20.0,test,CC(C)(C)c1ccc(S(=O)(=O)N2CCc3nc[nH]c3C2)cc1 +519989,CC(C)(C)c1ccc(S(=O)(=O)N2CCc3nc[nH]c3C2)cc1,318.12817,[M-H]-,20.0,test,CC(C)(C)c1ccc(S(=O)(=O)N2CCc3nc[nH]c3C2)cc1 +519990,CC(C)(C)c1ccc(S(=O)(=O)N2CCc3nc[nH]c3C2)cc1,318.12817,[M-H]-,60.0,test,CC(C)(C)c1ccc(S(=O)(=O)N2CCc3nc[nH]c3C2)cc1 +519991,CC(C)(C)c1ccc(S(=O)(=O)N2CCc3nc[nH]c3C2)cc1,318.12817,[M-H]-,30.0,test,CC(C)(C)c1ccc(S(=O)(=O)N2CCc3nc[nH]c3C2)cc1 +519992,CC(C)(C)c1ccc(S(=O)(=O)N2CCc3nc[nH]c3C2)cc1,318.12817,[M-H]-,20.0,test,CC(C)(C)c1ccc(S(=O)(=O)N2CCc3nc[nH]c3C2)cc1 +519993,CC(C)(C)c1ccc(S(=O)(=O)N2CCc3nc[nH]c3C2)cc1,364.13365,[M+FA]-,20.0,test,CC(C)(C)c1ccc(S(=O)(=O)N2CCc3nc[nH]c3C2)cc1 +519994,CC(C)(C)c1ccc(S(=O)(=O)N2CCc3nc[nH]c3C2)cc1,364.13365,[M+FA]-,20.0,test,CC(C)(C)c1ccc(S(=O)(=O)N2CCc3nc[nH]c3C2)cc1 +519995,CC(C)(C)c1ccc(S(=O)(=O)N2CCc3nc[nH]c3C2)cc1,364.13365,[M+FA]-,60.0,test,CC(C)(C)c1ccc(S(=O)(=O)N2CCc3nc[nH]c3C2)cc1 +519996,CC(C)(C)c1ccc(S(=O)(=O)N2CCc3nc[nH]c3C2)cc1,364.13365,[M+FA]-,15.0,test,CC(C)(C)c1ccc(S(=O)(=O)N2CCc3nc[nH]c3C2)cc1 +519997,CC(C)(C)c1ccc(S(=O)(=O)N2CCc3nc[nH]c3C2)cc1,364.13365,[M+FA]-,20.0,test,CC(C)(C)c1ccc(S(=O)(=O)N2CCc3nc[nH]c3C2)cc1 +519998,CC(C)(C)NC(=O)c1ccc(NC(=S)NC(=O)C2CC2)cc1,318.12817,[M-H]-,20.0,test,CC(C)(C)NC(=O)c1ccc(NC(=S)NC(=O)C2CC2)cc1 +519999,CC(C)(C)NC(=O)c1ccc(NC(=S)NC(=O)C2CC2)cc1,318.12817,[M-H]-,20.0,test,CC(C)(C)NC(=O)c1ccc(NC(=S)NC(=O)C2CC2)cc1 +520000,CC(C)(C)NC(=O)c1ccc(NC(=S)NC(=O)C2CC2)cc1,318.12817,[M-H]-,60.0,test,CC(C)(C)NC(=O)c1ccc(NC(=S)NC(=O)C2CC2)cc1 +520001,CC(C)(C)NC(=O)c1ccc(NC(=S)NC(=O)C2CC2)cc1,318.12817,[M-H]-,30.0,test,CC(C)(C)NC(=O)c1ccc(NC(=S)NC(=O)C2CC2)cc1 +520002,CC(C)(C)NC(=O)c1ccc(NC(=S)NC(=O)C2CC2)cc1,318.12817,[M-H]-,20.0,test,CC(C)(C)NC(=O)c1ccc(NC(=S)NC(=O)C2CC2)cc1 +520003,CC(Oc1ccccc1)C(=O)Nc1nnc(CC(C)(C)C)s1,318.12817,[M-H]-,20.0,test,CC(Oc1ccccc1)C(=O)Nc1nnc(CC(C)(C)C)s1 +520004,CC(Oc1ccccc1)C(=O)Nc1nnc(CC(C)(C)C)s1,318.12817,[M-H]-,20.0,test,CC(Oc1ccccc1)C(=O)Nc1nnc(CC(C)(C)C)s1 +520005,CC(Oc1ccccc1)C(=O)Nc1nnc(CC(C)(C)C)s1,318.12817,[M-H]-,45.0,test,CC(Oc1ccccc1)C(=O)Nc1nnc(CC(C)(C)C)s1 +520006,CC(Oc1ccccc1)C(=O)Nc1nnc(CC(C)(C)C)s1,318.12817,[M-H]-,60.0,test,CC(Oc1ccccc1)C(=O)Nc1nnc(CC(C)(C)C)s1 +520007,CC(Oc1ccccc1)C(=O)Nc1nnc(CC(C)(C)C)s1,318.12817,[M-H]-,20.0,test,CC(Oc1ccccc1)C(=O)Nc1nnc(CC(C)(C)C)s1 +520008,CC1(C)Cc2c(sc(NC(=O)N3CCCCC3)c2C#N)CO1,318.12817,[M-H]-,20.0,test,CC1(C)Cc2c(sc(NC(=O)N3CCCCC3)c2C#N)CO1 +520009,CC1(C)Cc2c(sc(NC(=O)N3CCCCC3)c2C#N)CO1,318.12817,[M-H]-,20.0,test,CC1(C)Cc2c(sc(NC(=O)N3CCCCC3)c2C#N)CO1 +520010,CC1(C)Cc2c(sc(NC(=O)N3CCCCC3)c2C#N)CO1,318.12817,[M-H]-,60.0,test,CC1(C)Cc2c(sc(NC(=O)N3CCCCC3)c2C#N)CO1 +520011,CC1(C)Cc2c(sc(NC(=O)N3CCCCC3)c2C#N)CO1,318.12817,[M-H]-,30.0,test,CC1(C)Cc2c(sc(NC(=O)N3CCCCC3)c2C#N)CO1 +520012,CC1(C)Cc2c(sc(NC(=O)N3CCCCC3)c2C#N)CO1,318.12817,[M-H]-,20.0,test,CC1(C)Cc2c(sc(NC(=O)N3CCCCC3)c2C#N)CO1 +520013,Cc1cc(C)c(C)c(S(=O)(=O)N2CCc3nc[nH]c3C2)c1C,318.12817,[M-H]-,20.0,test,Cc1cc(C)c(C)c(S(=O)(=O)N2CCc3nc[nH]c3C2)c1C +520014,Cc1cc(C)c(C)c(S(=O)(=O)N2CCc3nc[nH]c3C2)c1C,318.12817,[M-H]-,20.0,test,Cc1cc(C)c(C)c(S(=O)(=O)N2CCc3nc[nH]c3C2)c1C +520015,Cc1cc(C)c(C)c(S(=O)(=O)N2CCc3nc[nH]c3C2)c1C,318.12817,[M-H]-,60.0,test,Cc1cc(C)c(C)c(S(=O)(=O)N2CCc3nc[nH]c3C2)c1C +520016,Cc1cc(C)c(C)c(S(=O)(=O)N2CCc3nc[nH]c3C2)c1C,318.12817,[M-H]-,30.0,test,Cc1cc(C)c(C)c(S(=O)(=O)N2CCc3nc[nH]c3C2)c1C +520017,Cc1cc(C)c(C)c(S(=O)(=O)N2CCc3nc[nH]c3C2)c1C,318.12817,[M-H]-,20.0,test,Cc1cc(C)c(C)c(S(=O)(=O)N2CCc3nc[nH]c3C2)c1C +520018,Cc1cc(C)c(C)c(S(=O)(=O)N2CCc3nc[nH]c3C2)c1C,318.12817,[M-H]-,30.0,test,Cc1cc(C)c(C)c(S(=O)(=O)N2CCc3nc[nH]c3C2)c1C +520019,Cc1cc(C)c(C)c(S(=O)(=O)N2CCc3nc[nH]c3C2)c1C,318.12817,[M-H]-,20.0,test,Cc1cc(C)c(C)c(S(=O)(=O)N2CCc3nc[nH]c3C2)c1C +520020,Cc1cc(C)c(C)c(S(=O)(=O)N2CCc3nc[nH]c3C2)c1C,318.12817,[M-H]-,60.0,test,Cc1cc(C)c(C)c(S(=O)(=O)N2CCc3nc[nH]c3C2)c1C +520021,Cc1cc(C)c(C)c(S(=O)(=O)N2CCc3nc[nH]c3C2)c1C,364.13365,[M+FA]-,20.0,test,Cc1cc(C)c(C)c(S(=O)(=O)N2CCc3nc[nH]c3C2)c1C +520022,Cc1cc(C)c(C)c(S(=O)(=O)N2CCc3nc[nH]c3C2)c1C,364.13365,[M+FA]-,20.0,test,Cc1cc(C)c(C)c(S(=O)(=O)N2CCc3nc[nH]c3C2)c1C +520023,Cc1cc(C)c(C)c(S(=O)(=O)N2CCc3nc[nH]c3C2)c1C,364.13365,[M+FA]-,60.0,test,Cc1cc(C)c(C)c(S(=O)(=O)N2CCc3nc[nH]c3C2)c1C +520024,Cc1cc(C)c(C)c(S(=O)(=O)N2CCc3nc[nH]c3C2)c1C,364.13365,[M+FA]-,15.0,test,Cc1cc(C)c(C)c(S(=O)(=O)N2CCc3nc[nH]c3C2)c1C +520025,Cc1cc(C)c(C)c(S(=O)(=O)N2CCc3nc[nH]c3C2)c1C,364.13365,[M+FA]-,20.0,test,Cc1cc(C)c(C)c(S(=O)(=O)N2CCc3nc[nH]c3C2)c1C +520026,CC(C)CC(=O)Nc1ccc(NC(=S)NC(=O)C2CC2)cc1,318.12817,[M-H]-,20.0,test,CC(C)CC(=O)Nc1ccc(NC(=S)NC(=O)C2CC2)cc1 +520027,CC(C)CC(=O)Nc1ccc(NC(=S)NC(=O)C2CC2)cc1,318.12817,[M-H]-,20.0,test,CC(C)CC(=O)Nc1ccc(NC(=S)NC(=O)C2CC2)cc1 +520028,CC(C)CC(=O)Nc1ccc(NC(=S)NC(=O)C2CC2)cc1,318.12817,[M-H]-,60.0,test,CC(C)CC(=O)Nc1ccc(NC(=S)NC(=O)C2CC2)cc1 +520029,CC(C)CC(=O)Nc1ccc(NC(=S)NC(=O)C2CC2)cc1,318.12817,[M-H]-,15.0,test,CC(C)CC(=O)Nc1ccc(NC(=S)NC(=O)C2CC2)cc1 +520030,CC(C)CC(=O)Nc1ccc(NC(=S)NC(=O)C2CC2)cc1,318.12817,[M-H]-,20.0,test,CC(C)CC(=O)Nc1ccc(NC(=S)NC(=O)C2CC2)cc1 +520031,CN(C1CCN(Cc2ccc(C#N)cc2)C1)S(=O)(=O)C1CC1,364.13365,[M+FA]-,20.0,test,CN(C1CCN(Cc2ccc(C#N)cc2)C1)S(=O)(=O)C1CC1 +520032,CN(C1CCN(Cc2ccc(C#N)cc2)C1)S(=O)(=O)C1CC1,364.13365,[M+FA]-,20.0,test,CN(C1CCN(Cc2ccc(C#N)cc2)C1)S(=O)(=O)C1CC1 +520033,CN(C1CCN(Cc2ccc(C#N)cc2)C1)S(=O)(=O)C1CC1,364.13365,[M+FA]-,60.0,test,CN(C1CCN(Cc2ccc(C#N)cc2)C1)S(=O)(=O)C1CC1 +520034,CN(C1CCN(Cc2ccc(C#N)cc2)C1)S(=O)(=O)C1CC1,364.13365,[M+FA]-,30.0,test,CN(C1CCN(Cc2ccc(C#N)cc2)C1)S(=O)(=O)C1CC1 +520035,CN(C1CCN(Cc2ccc(C#N)cc2)C1)S(=O)(=O)C1CC1,364.13365,[M+FA]-,20.0,test,CN(C1CCN(Cc2ccc(C#N)cc2)C1)S(=O)(=O)C1CC1 +520036,CCN(CC)C(=O)c1cccc(NC(=S)NC(=O)C2CC2)c1,318.12817,[M-H]-,20.0,test,CCN(CC)C(=O)c1cccc(NC(=S)NC(=O)C2CC2)c1 +520037,CCN(CC)C(=O)c1cccc(NC(=S)NC(=O)C2CC2)c1,318.12817,[M-H]-,20.0,test,CCN(CC)C(=O)c1cccc(NC(=S)NC(=O)C2CC2)c1 +520038,CCN(CC)C(=O)c1cccc(NC(=S)NC(=O)C2CC2)c1,318.12817,[M-H]-,60.0,test,CCN(CC)C(=O)c1cccc(NC(=S)NC(=O)C2CC2)c1 +520039,CCN(CC)C(=O)c1cccc(NC(=S)NC(=O)C2CC2)c1,318.12817,[M-H]-,15.0,test,CCN(CC)C(=O)c1cccc(NC(=S)NC(=O)C2CC2)c1 +520040,CCN(CC)C(=O)c1cccc(NC(=S)NC(=O)C2CC2)c1,318.12817,[M-H]-,20.0,test,CCN(CC)C(=O)c1cccc(NC(=S)NC(=O)C2CC2)c1 +520041,Cc1cc(C)c(C)c(S(=O)(=O)N2CCc3nc[nH]c3C2)c1C,320.14272,[M+H]+,20.0,test,Cc1cc(C)c(C)c(S(=O)(=O)N2CCc3nc[nH]c3C2)c1C +520042,Cc1cc(C)c(C)c(S(=O)(=O)N2CCc3nc[nH]c3C2)c1C,320.14272,[M+H]+,20.0,test,Cc1cc(C)c(C)c(S(=O)(=O)N2CCc3nc[nH]c3C2)c1C +520043,Cc1cc(C)c(C)c(S(=O)(=O)N2CCc3nc[nH]c3C2)c1C,320.14272,[M+H]+,45.0,test,Cc1cc(C)c(C)c(S(=O)(=O)N2CCc3nc[nH]c3C2)c1C +520044,Cc1cc(C)c(C)c(S(=O)(=O)N2CCc3nc[nH]c3C2)c1C,320.14272,[M+H]+,60.0,test,Cc1cc(C)c(C)c(S(=O)(=O)N2CCc3nc[nH]c3C2)c1C +520045,Cc1cc(C)c(C)c(S(=O)(=O)N2CCc3nc[nH]c3C2)c1C,320.14272,[M+H]+,20.0,test,Cc1cc(C)c(C)c(S(=O)(=O)N2CCc3nc[nH]c3C2)c1C +520046,Cc1cc(C)c(C)c(S(=O)(=O)N2CCc3nc[nH]c3C2)c1C,320.14272,[M+H]+,60.0,test,Cc1cc(C)c(C)c(S(=O)(=O)N2CCc3nc[nH]c3C2)c1C +520047,Cc1cc(C)c(C)c(S(=O)(=O)N2CCc3nc[nH]c3C2)c1C,320.14272,[M+H]+,45.0,test,Cc1cc(C)c(C)c(S(=O)(=O)N2CCc3nc[nH]c3C2)c1C +520048,Cc1cc(C)c(C)c(S(=O)(=O)N2CCc3nc[nH]c3C2)c1C,320.14272,[M+H]+,20.0,test,Cc1cc(C)c(C)c(S(=O)(=O)N2CCc3nc[nH]c3C2)c1C +520049,COc1ccccc1CC(=O)Nc1nnc(CC(C)(C)C)s1,320.14272,[M+H]+,30.0,test,COc1ccccc1CC(=O)Nc1nnc(CC(C)(C)C)s1 +520050,COc1ccccc1CC(=O)Nc1nnc(CC(C)(C)C)s1,320.14272,[M+H]+,30.0,test,COc1ccccc1CC(=O)Nc1nnc(CC(C)(C)C)s1 +520051,COc1ccccc1CC(=O)Nc1nnc(CC(C)(C)C)s1,320.14272,[M+H]+,20.0,test,COc1ccccc1CC(=O)Nc1nnc(CC(C)(C)C)s1 +520052,COc1ccccc1CC(=O)Nc1nnc(CC(C)(C)C)s1,320.14272,[M+H]+,60.0,test,COc1ccccc1CC(=O)Nc1nnc(CC(C)(C)C)s1 +520053,COc1ccccc1CC(=O)Nc1nnc(CC(C)(C)C)s1,320.14272,[M+H]+,30.0,test,COc1ccccc1CC(=O)Nc1nnc(CC(C)(C)C)s1 +520054,COc1ccccc1CC(=O)Nc1nnc(CC(C)(C)C)s1,320.14272,[M+H]+,60.0,test,COc1ccccc1CC(=O)Nc1nnc(CC(C)(C)C)s1 +520055,COc1ccccc1CC(=O)Nc1nnc(CC(C)(C)C)s1,320.14272,[M+H]+,20.0,test,COc1ccccc1CC(=O)Nc1nnc(CC(C)(C)C)s1 +520056,COc1ccccc1CC(=O)Nc1nnc(CC(C)(C)C)s1,320.14272,[M+H]+,30.0,test,COc1ccccc1CC(=O)Nc1nnc(CC(C)(C)C)s1 +520057,CN1CCN(C(=O)CC2CSc3ccccc3NC2=O)CC1,320.14272,[M+H]+,20.0,test,CN1CCN(C(=O)CC2CSc3ccccc3NC2=O)CC1 +520058,CN1CCN(C(=O)CC2CSc3ccccc3NC2=O)CC1,320.14272,[M+H]+,20.0,test,CN1CCN(C(=O)CC2CSc3ccccc3NC2=O)CC1 +520059,CN1CCN(C(=O)CC2CSc3ccccc3NC2=O)CC1,320.14272,[M+H]+,60.0,test,CN1CCN(C(=O)CC2CSc3ccccc3NC2=O)CC1 +520060,CN1CCN(C(=O)CC2CSc3ccccc3NC2=O)CC1,320.14272,[M+H]+,30.0,test,CN1CCN(C(=O)CC2CSc3ccccc3NC2=O)CC1 +520061,CN1CCN(C(=O)CC2CSc3ccccc3NC2=O)CC1,320.14272,[M+H]+,20.0,test,CN1CCN(C(=O)CC2CSc3ccccc3NC2=O)CC1 +520062,CN1CCN(C(=O)CC2CSc3ccccc3NC2=O)CC1,320.14272,[M+H]+,20.0,test,CN1CCN(C(=O)CC2CSc3ccccc3NC2=O)CC1 +520063,CN1CCN(C(=O)CC2CSc3ccccc3NC2=O)CC1,320.14272,[M+H]+,30.0,test,CN1CCN(C(=O)CC2CSc3ccccc3NC2=O)CC1 +520064,CN1CCN(C(=O)CC2CSc3ccccc3NC2=O)CC1,320.14272,[M+H]+,60.0,test,CN1CCN(C(=O)CC2CSc3ccccc3NC2=O)CC1 +520065,Cc1cnn(CC2CN(S(=O)(=O)CCc3ccccc3)C2)c1,320.14272,[M+H]+,20.0,test,Cc1cnn(CC2CN(S(=O)(=O)CCc3ccccc3)C2)c1 +520066,Cc1cnn(CC2CN(S(=O)(=O)CCc3ccccc3)C2)c1,320.14272,[M+H]+,20.0,test,Cc1cnn(CC2CN(S(=O)(=O)CCc3ccccc3)C2)c1 +520067,Cc1cnn(CC2CN(S(=O)(=O)CCc3ccccc3)C2)c1,320.14272,[M+H]+,45.0,test,Cc1cnn(CC2CN(S(=O)(=O)CCc3ccccc3)C2)c1 +520068,Cc1cnn(CC2CN(S(=O)(=O)CCc3ccccc3)C2)c1,320.14272,[M+H]+,60.0,test,Cc1cnn(CC2CN(S(=O)(=O)CCc3ccccc3)C2)c1 +520069,Cc1cnn(CC2CN(S(=O)(=O)CCc3ccccc3)C2)c1,320.14272,[M+H]+,20.0,test,Cc1cnn(CC2CN(S(=O)(=O)CCc3ccccc3)C2)c1 +520070,Cc1cnn(CC2CN(S(=O)(=O)CCc3ccccc3)C2)c1,320.14272,[M+H]+,45.0,test,Cc1cnn(CC2CN(S(=O)(=O)CCc3ccccc3)C2)c1 +520071,Cc1cnn(CC2CN(S(=O)(=O)CCc3ccccc3)C2)c1,320.14272,[M+H]+,60.0,test,Cc1cnn(CC2CN(S(=O)(=O)CCc3ccccc3)C2)c1 +520072,Cc1cnn(CC2CN(S(=O)(=O)CCc3ccccc3)C2)c1,320.14272,[M+H]+,20.0,test,Cc1cnn(CC2CN(S(=O)(=O)CCc3ccccc3)C2)c1 +520073,CC(Oc1ccccc1)C(=O)Nc1nnc(CC(C)(C)C)s1,320.14272,[M+H]+,20.0,test,CC(Oc1ccccc1)C(=O)Nc1nnc(CC(C)(C)C)s1 +520074,CC(Oc1ccccc1)C(=O)Nc1nnc(CC(C)(C)C)s1,320.14272,[M+H]+,20.0,test,CC(Oc1ccccc1)C(=O)Nc1nnc(CC(C)(C)C)s1 +520075,CC(Oc1ccccc1)C(=O)Nc1nnc(CC(C)(C)C)s1,320.14272,[M+H]+,60.0,test,CC(Oc1ccccc1)C(=O)Nc1nnc(CC(C)(C)C)s1 +520076,CC(Oc1ccccc1)C(=O)Nc1nnc(CC(C)(C)C)s1,320.14272,[M+H]+,30.0,test,CC(Oc1ccccc1)C(=O)Nc1nnc(CC(C)(C)C)s1 +520077,CC(Oc1ccccc1)C(=O)Nc1nnc(CC(C)(C)C)s1,320.14272,[M+H]+,20.0,test,CC(Oc1ccccc1)C(=O)Nc1nnc(CC(C)(C)C)s1 +520078,CC(Oc1ccccc1)C(=O)Nc1nnc(CC(C)(C)C)s1,320.14272,[M+H]+,30.0,test,CC(Oc1ccccc1)C(=O)Nc1nnc(CC(C)(C)C)s1 +520079,CC(Oc1ccccc1)C(=O)Nc1nnc(CC(C)(C)C)s1,320.14272,[M+H]+,60.0,test,CC(Oc1ccccc1)C(=O)Nc1nnc(CC(C)(C)C)s1 +520080,CC(Oc1ccccc1)C(=O)Nc1nnc(CC(C)(C)C)s1,320.14272,[M+H]+,20.0,test,CC(Oc1ccccc1)C(=O)Nc1nnc(CC(C)(C)C)s1 +520081,Cc1nn(CCNC(=O)C2CCOC2)c(C)c1-c1cccs1,320.14272,[M+H]+,20.0,test,Cc1nn(CCNC(=O)C2CCOC2)c(C)c1-c1cccs1 +520082,Cc1nn(CCNC(=O)C2CCOC2)c(C)c1-c1cccs1,320.14272,[M+H]+,20.0,test,Cc1nn(CCNC(=O)C2CCOC2)c(C)c1-c1cccs1 +520083,Cc1nn(CCNC(=O)C2CCOC2)c(C)c1-c1cccs1,320.14272,[M+H]+,60.0,test,Cc1nn(CCNC(=O)C2CCOC2)c(C)c1-c1cccs1 +520084,Cc1nn(CCNC(=O)C2CCOC2)c(C)c1-c1cccs1,320.14272,[M+H]+,30.0,test,Cc1nn(CCNC(=O)C2CCOC2)c(C)c1-c1cccs1 +520085,Cc1nn(CCNC(=O)C2CCOC2)c(C)c1-c1cccs1,320.14272,[M+H]+,20.0,test,Cc1nn(CCNC(=O)C2CCOC2)c(C)c1-c1cccs1 +520086,Cc1nn(CCNC(=O)C2CCOC2)c(C)c1-c1cccs1,320.14272,[M+H]+,30.0,test,Cc1nn(CCNC(=O)C2CCOC2)c(C)c1-c1cccs1 +520087,Cc1nn(CCNC(=O)C2CCOC2)c(C)c1-c1cccs1,320.14272,[M+H]+,20.0,test,Cc1nn(CCNC(=O)C2CCOC2)c(C)c1-c1cccs1 +520088,Cc1nn(CCNC(=O)C2CCOC2)c(C)c1-c1cccs1,320.14272,[M+H]+,60.0,test,Cc1nn(CCNC(=O)C2CCOC2)c(C)c1-c1cccs1 +520089,CCOCC(=O)NCCn1nc(-c2cccs2)cc1C1CC1,320.14272,[M+H]+,20.0,test,CCOCC(=O)NCCn1nc(-c2cccs2)cc1C1CC1 +520090,CCOCC(=O)NCCn1nc(-c2cccs2)cc1C1CC1,320.14272,[M+H]+,20.0,test,CCOCC(=O)NCCn1nc(-c2cccs2)cc1C1CC1 +520091,CCOCC(=O)NCCn1nc(-c2cccs2)cc1C1CC1,320.14272,[M+H]+,60.0,test,CCOCC(=O)NCCn1nc(-c2cccs2)cc1C1CC1 +520092,CCOCC(=O)NCCn1nc(-c2cccs2)cc1C1CC1,320.14272,[M+H]+,30.0,test,CCOCC(=O)NCCn1nc(-c2cccs2)cc1C1CC1 +520093,CCOCC(=O)NCCn1nc(-c2cccs2)cc1C1CC1,320.14272,[M+H]+,20.0,test,CCOCC(=O)NCCn1nc(-c2cccs2)cc1C1CC1 +520094,CCOCC(=O)NCCn1nc(-c2cccs2)cc1C1CC1,320.14272,[M+H]+,30.0,test,CCOCC(=O)NCCn1nc(-c2cccs2)cc1C1CC1 +520095,CCOCC(=O)NCCn1nc(-c2cccs2)cc1C1CC1,320.14272,[M+H]+,20.0,test,CCOCC(=O)NCCn1nc(-c2cccs2)cc1C1CC1 +520096,CCOCC(=O)NCCn1nc(-c2cccs2)cc1C1CC1,320.14272,[M+H]+,60.0,test,CCOCC(=O)NCCn1nc(-c2cccs2)cc1C1CC1 +520097,O=C1CN(C2CN(C(=O)CSCc3ccccc3)C2)CCN1,320.14272,[M+H]+,20.0,test,O=C1CN(C2CN(C(=O)CSCc3ccccc3)C2)CCN1 +520098,O=C1CN(C2CN(C(=O)CSCc3ccccc3)C2)CCN1,320.14272,[M+H]+,20.0,test,O=C1CN(C2CN(C(=O)CSCc3ccccc3)C2)CCN1 +520099,O=C1CN(C2CN(C(=O)CSCc3ccccc3)C2)CCN1,320.14272,[M+H]+,60.0,test,O=C1CN(C2CN(C(=O)CSCc3ccccc3)C2)CCN1 +520100,O=C1CN(C2CN(C(=O)CSCc3ccccc3)C2)CCN1,320.14272,[M+H]+,30.0,test,O=C1CN(C2CN(C(=O)CSCc3ccccc3)C2)CCN1 +520101,O=C1CN(C2CN(C(=O)CSCc3ccccc3)C2)CCN1,320.14272,[M+H]+,20.0,test,O=C1CN(C2CN(C(=O)CSCc3ccccc3)C2)CCN1 +520102,CN(C1CCN(Cc2ccc(C#N)cc2)C1)S(=O)(=O)C1CC1,320.14272,[M+H]+,20.0,test,CN(C1CCN(Cc2ccc(C#N)cc2)C1)S(=O)(=O)C1CC1 +520103,CN(C1CCN(Cc2ccc(C#N)cc2)C1)S(=O)(=O)C1CC1,320.14272,[M+H]+,20.0,test,CN(C1CCN(Cc2ccc(C#N)cc2)C1)S(=O)(=O)C1CC1 +520104,CN(C1CCN(Cc2ccc(C#N)cc2)C1)S(=O)(=O)C1CC1,320.14272,[M+H]+,60.0,test,CN(C1CCN(Cc2ccc(C#N)cc2)C1)S(=O)(=O)C1CC1 +520105,CN(C1CCN(Cc2ccc(C#N)cc2)C1)S(=O)(=O)C1CC1,320.14272,[M+H]+,15.0,test,CN(C1CCN(Cc2ccc(C#N)cc2)C1)S(=O)(=O)C1CC1 +520106,CN(C1CCN(Cc2ccc(C#N)cc2)C1)S(=O)(=O)C1CC1,320.14272,[M+H]+,20.0,test,CN(C1CCN(Cc2ccc(C#N)cc2)C1)S(=O)(=O)C1CC1 +520107,CN(C1CCN(Cc2ccc(C#N)cc2)C1)S(=O)(=O)C1CC1,320.14272,[M+H]+,45.0,test,CN(C1CCN(Cc2ccc(C#N)cc2)C1)S(=O)(=O)C1CC1 +520108,CN(C1CCN(Cc2ccc(C#N)cc2)C1)S(=O)(=O)C1CC1,320.14272,[M+H]+,60.0,test,CN(C1CCN(Cc2ccc(C#N)cc2)C1)S(=O)(=O)C1CC1 +520109,CN(C1CCN(Cc2ccc(C#N)cc2)C1)S(=O)(=O)C1CC1,320.14272,[M+H]+,20.0,test,CN(C1CCN(Cc2ccc(C#N)cc2)C1)S(=O)(=O)C1CC1 +520110,COc1ccccc1-c1nnc(SCC(=O)C(C)(C)C)n1C,320.14272,[M+H]+,20.0,test,COc1ccccc1-c1nnc(SCC(=O)C(C)(C)C)n1C +520111,COc1ccccc1-c1nnc(SCC(=O)C(C)(C)C)n1C,320.14272,[M+H]+,20.0,test,COc1ccccc1-c1nnc(SCC(=O)C(C)(C)C)n1C +520112,COc1ccccc1-c1nnc(SCC(=O)C(C)(C)C)n1C,320.14272,[M+H]+,60.0,test,COc1ccccc1-c1nnc(SCC(=O)C(C)(C)C)n1C +520113,COc1ccccc1-c1nnc(SCC(=O)C(C)(C)C)n1C,320.14272,[M+H]+,20.0,test,COc1ccccc1-c1nnc(SCC(=O)C(C)(C)C)n1C +520114,COc1ccccc1-c1nnc(SCC(=O)C(C)(C)C)n1C,320.14272,[M+H]+,60.0,test,COc1ccccc1-c1nnc(SCC(=O)C(C)(C)C)n1C +520115,COc1ccc(CCNCc2cnc(SC)nc2)cc1OC,320.14272,[M+H]+,20.0,test,COc1ccc(CCNCc2cnc(SC)nc2)cc1OC +520116,COc1ccc(CCNCc2cnc(SC)nc2)cc1OC,320.14272,[M+H]+,20.0,test,COc1ccc(CCNCc2cnc(SC)nc2)cc1OC +520117,COc1ccc(CCNCc2cnc(SC)nc2)cc1OC,320.14272,[M+H]+,60.0,test,COc1ccc(CCNCc2cnc(SC)nc2)cc1OC +520118,COc1ccc(CCNCc2cnc(SC)nc2)cc1OC,320.14272,[M+H]+,15.0,test,COc1ccc(CCNCc2cnc(SC)nc2)cc1OC +520119,COc1ccc(CCNCc2cnc(SC)nc2)cc1OC,320.14272,[M+H]+,20.0,test,COc1ccc(CCNCc2cnc(SC)nc2)cc1OC +520120,CCC(C)NC(=O)CCCn1nc(-c2cccs2)ccc1=O,320.14272,[M+H]+,20.0,test,CCC(C)NC(=O)CCCn1nc(-c2cccs2)ccc1=O +520121,CCC(C)NC(=O)CCCn1nc(-c2cccs2)ccc1=O,320.14272,[M+H]+,20.0,test,CCC(C)NC(=O)CCCn1nc(-c2cccs2)ccc1=O +520122,CCC(C)NC(=O)CCCn1nc(-c2cccs2)ccc1=O,320.14272,[M+H]+,60.0,test,CCC(C)NC(=O)CCCn1nc(-c2cccs2)ccc1=O +520123,CCC(C)NC(=O)CCCn1nc(-c2cccs2)ccc1=O,320.14272,[M+H]+,30.0,test,CCC(C)NC(=O)CCCn1nc(-c2cccs2)ccc1=O +520124,CCC(C)NC(=O)CCCn1nc(-c2cccs2)ccc1=O,320.14272,[M+H]+,20.0,test,CCC(C)NC(=O)CCCn1nc(-c2cccs2)ccc1=O +520125,CCC(C)NC(=O)CCCn1nc(-c2cccs2)ccc1=O,320.14272,[M+H]+,30.0,test,CCC(C)NC(=O)CCCn1nc(-c2cccs2)ccc1=O +520126,CCC(C)NC(=O)CCCn1nc(-c2cccs2)ccc1=O,320.14272,[M+H]+,20.0,test,CCC(C)NC(=O)CCCn1nc(-c2cccs2)ccc1=O +520127,CCC(C)NC(=O)CCCn1nc(-c2cccs2)ccc1=O,320.14272,[M+H]+,60.0,test,CCC(C)NC(=O)CCCn1nc(-c2cccs2)ccc1=O +520128,CC(C)(C)c1ccc(S(=O)(=O)N2CCc3nc[nH]c3C2)cc1,320.14272,[M+H]+,20.0,test,CC(C)(C)c1ccc(S(=O)(=O)N2CCc3nc[nH]c3C2)cc1 +520129,CC(C)(C)c1ccc(S(=O)(=O)N2CCc3nc[nH]c3C2)cc1,320.14272,[M+H]+,20.0,test,CC(C)(C)c1ccc(S(=O)(=O)N2CCc3nc[nH]c3C2)cc1 +520130,CC(C)(C)c1ccc(S(=O)(=O)N2CCc3nc[nH]c3C2)cc1,320.14272,[M+H]+,45.0,test,CC(C)(C)c1ccc(S(=O)(=O)N2CCc3nc[nH]c3C2)cc1 +520131,CC(C)(C)c1ccc(S(=O)(=O)N2CCc3nc[nH]c3C2)cc1,320.14272,[M+H]+,60.0,test,CC(C)(C)c1ccc(S(=O)(=O)N2CCc3nc[nH]c3C2)cc1 +520132,CC(C)(C)c1ccc(S(=O)(=O)N2CCc3nc[nH]c3C2)cc1,320.14272,[M+H]+,20.0,test,CC(C)(C)c1ccc(S(=O)(=O)N2CCc3nc[nH]c3C2)cc1 +520133,CC(C)(C)c1ccc(S(=O)(=O)N2CCc3nc[nH]c3C2)cc1,320.14272,[M+H]+,60.0,test,CC(C)(C)c1ccc(S(=O)(=O)N2CCc3nc[nH]c3C2)cc1 +520134,CC(C)(C)c1ccc(S(=O)(=O)N2CCc3nc[nH]c3C2)cc1,320.14272,[M+H]+,45.0,test,CC(C)(C)c1ccc(S(=O)(=O)N2CCc3nc[nH]c3C2)cc1 +520135,CC(C)(C)c1ccc(S(=O)(=O)N2CCc3nc[nH]c3C2)cc1,320.14272,[M+H]+,20.0,test,CC(C)(C)c1ccc(S(=O)(=O)N2CCc3nc[nH]c3C2)cc1 +520136,CC1(C)Cc2c(sc(NC(=O)N3CCCCC3)c2C#N)CO1,320.14272,[M+H]+,20.0,test,CC1(C)Cc2c(sc(NC(=O)N3CCCCC3)c2C#N)CO1 +520137,CC1(C)Cc2c(sc(NC(=O)N3CCCCC3)c2C#N)CO1,320.14272,[M+H]+,20.0,test,CC1(C)Cc2c(sc(NC(=O)N3CCCCC3)c2C#N)CO1 +520138,CC1(C)Cc2c(sc(NC(=O)N3CCCCC3)c2C#N)CO1,320.14272,[M+H]+,60.0,test,CC1(C)Cc2c(sc(NC(=O)N3CCCCC3)c2C#N)CO1 +520139,CC1(C)Cc2c(sc(NC(=O)N3CCCCC3)c2C#N)CO1,320.14272,[M+H]+,30.0,test,CC1(C)Cc2c(sc(NC(=O)N3CCCCC3)c2C#N)CO1 +520140,CC1(C)Cc2c(sc(NC(=O)N3CCCCC3)c2C#N)CO1,320.14272,[M+H]+,20.0,test,CC1(C)Cc2c(sc(NC(=O)N3CCCCC3)c2C#N)CO1 +520141,CCN(CC)C(=O)c1cccc(NC(=S)NC(=O)C2CC2)c1,320.14272,[M+H]+,20.0,test,CCN(CC)C(=O)c1cccc(NC(=S)NC(=O)C2CC2)c1 +520142,CCN(CC)C(=O)c1cccc(NC(=S)NC(=O)C2CC2)c1,320.14272,[M+H]+,20.0,test,CCN(CC)C(=O)c1cccc(NC(=S)NC(=O)C2CC2)c1 +520143,CCN(CC)C(=O)c1cccc(NC(=S)NC(=O)C2CC2)c1,320.14272,[M+H]+,60.0,test,CCN(CC)C(=O)c1cccc(NC(=S)NC(=O)C2CC2)c1 +520144,CCN(CC)C(=O)c1cccc(NC(=S)NC(=O)C2CC2)c1,320.14272,[M+H]+,30.0,test,CCN(CC)C(=O)c1cccc(NC(=S)NC(=O)C2CC2)c1 +520145,CCN(CC)C(=O)c1cccc(NC(=S)NC(=O)C2CC2)c1,320.14272,[M+H]+,20.0,test,CCN(CC)C(=O)c1cccc(NC(=S)NC(=O)C2CC2)c1 +520146,CC(C)(C)OC(=O)N1CCN(c2nc3ccccc3s2)CC1,320.14272,[M+H]+,20.0,test,CC(C)(C)OC(=O)N1CCN(c2nc3ccccc3s2)CC1 +520147,CC(C)(C)OC(=O)N1CCN(c2nc3ccccc3s2)CC1,320.14272,[M+H]+,20.0,test,CC(C)(C)OC(=O)N1CCN(c2nc3ccccc3s2)CC1 +520148,CC(C)(C)OC(=O)N1CCN(c2nc3ccccc3s2)CC1,320.14272,[M+H]+,60.0,test,CC(C)(C)OC(=O)N1CCN(c2nc3ccccc3s2)CC1 +520149,CC(C)(C)OC(=O)N1CCN(c2nc3ccccc3s2)CC1,320.14272,[M+H]+,30.0,test,CC(C)(C)OC(=O)N1CCN(c2nc3ccccc3s2)CC1 +520150,CC(C)(C)OC(=O)N1CCN(c2nc3ccccc3s2)CC1,320.14272,[M+H]+,20.0,test,CC(C)(C)OC(=O)N1CCN(c2nc3ccccc3s2)CC1 +520151,COc1ccc(CNCCCSc2ncccn2)c(OC)c1,320.14272,[M+H]+,20.0,test,COc1ccc(CNCCCSc2ncccn2)c(OC)c1 +520152,COc1ccc(CNCCCSc2ncccn2)c(OC)c1,320.14272,[M+H]+,20.0,test,COc1ccc(CNCCCSc2ncccn2)c(OC)c1 +520153,COc1ccc(CNCCCSc2ncccn2)c(OC)c1,320.14272,[M+H]+,60.0,test,COc1ccc(CNCCCSc2ncccn2)c(OC)c1 +520154,COc1ccc(CNCCCSc2ncccn2)c(OC)c1,320.14272,[M+H]+,15.0,test,COc1ccc(CNCCCSc2ncccn2)c(OC)c1 +520155,COc1ccc(CNCCCSc2ncccn2)c(OC)c1,320.14272,[M+H]+,20.0,test,COc1ccc(CNCCCSc2ncccn2)c(OC)c1 +520156,COc1ccc(CNCCCSc2ncccn2)c(OC)c1,320.14272,[M+H]+,60.0,test,COc1ccc(CNCCCSc2ncccn2)c(OC)c1 +520157,COc1ccc(CNCCCSc2ncccn2)c(OC)c1,320.14272,[M+H]+,15.0,test,COc1ccc(CNCCCSc2ncccn2)c(OC)c1 +520158,COc1ccc(CNCCCSc2ncccn2)c(OC)c1,320.14272,[M+H]+,20.0,test,COc1ccc(CNCCCSc2ncccn2)c(OC)c1 +520159,N#Cc1cccc(CN2CCCN(S(=O)(=O)C3CC3)CC2)c1,320.14272,[M+H]+,20.0,test,N#Cc1cccc(CN2CCCN(S(=O)(=O)C3CC3)CC2)c1 +520160,N#Cc1cccc(CN2CCCN(S(=O)(=O)C3CC3)CC2)c1,320.14272,[M+H]+,20.0,test,N#Cc1cccc(CN2CCCN(S(=O)(=O)C3CC3)CC2)c1 +520161,N#Cc1cccc(CN2CCCN(S(=O)(=O)C3CC3)CC2)c1,320.14272,[M+H]+,45.0,test,N#Cc1cccc(CN2CCCN(S(=O)(=O)C3CC3)CC2)c1 +520162,N#Cc1cccc(CN2CCCN(S(=O)(=O)C3CC3)CC2)c1,320.14272,[M+H]+,60.0,test,N#Cc1cccc(CN2CCCN(S(=O)(=O)C3CC3)CC2)c1 +520163,N#Cc1cccc(CN2CCCN(S(=O)(=O)C3CC3)CC2)c1,320.14272,[M+H]+,20.0,test,N#Cc1cccc(CN2CCCN(S(=O)(=O)C3CC3)CC2)c1 +520164,N#Cc1cccc(CN2CCCN(S(=O)(=O)C3CC3)CC2)c1,320.14272,[M+H]+,45.0,test,N#Cc1cccc(CN2CCCN(S(=O)(=O)C3CC3)CC2)c1 +520165,N#Cc1cccc(CN2CCCN(S(=O)(=O)C3CC3)CC2)c1,320.14272,[M+H]+,60.0,test,N#Cc1cccc(CN2CCCN(S(=O)(=O)C3CC3)CC2)c1 +520166,N#Cc1cccc(CN2CCCN(S(=O)(=O)C3CC3)CC2)c1,320.14272,[M+H]+,20.0,test,N#Cc1cccc(CN2CCCN(S(=O)(=O)C3CC3)CC2)c1 +520167,CC(C)(C)NC(=O)c1ccc(NC(=S)NC(=O)C2CC2)cc1,320.14272,[M+H]+,20.0,test,CC(C)(C)NC(=O)c1ccc(NC(=S)NC(=O)C2CC2)cc1 +520168,CC(C)(C)NC(=O)c1ccc(NC(=S)NC(=O)C2CC2)cc1,320.14272,[M+H]+,20.0,test,CC(C)(C)NC(=O)c1ccc(NC(=S)NC(=O)C2CC2)cc1 +520169,CC(C)(C)NC(=O)c1ccc(NC(=S)NC(=O)C2CC2)cc1,320.14272,[M+H]+,60.0,test,CC(C)(C)NC(=O)c1ccc(NC(=S)NC(=O)C2CC2)cc1 +520170,CC(C)(C)NC(=O)c1ccc(NC(=S)NC(=O)C2CC2)cc1,320.14272,[M+H]+,30.0,test,CC(C)(C)NC(=O)c1ccc(NC(=S)NC(=O)C2CC2)cc1 +520171,CC(C)(C)NC(=O)c1ccc(NC(=S)NC(=O)C2CC2)cc1,320.14272,[M+H]+,20.0,test,CC(C)(C)NC(=O)c1ccc(NC(=S)NC(=O)C2CC2)cc1 +520172,CC(C)(C)NC(=O)c1ccc(NC(=S)NC(=O)C2CC2)cc1,320.14272,[M+H]+,20.0,test,CC(C)(C)NC(=O)c1ccc(NC(=S)NC(=O)C2CC2)cc1 +520173,CC(C)(C)NC(=O)c1ccc(NC(=S)NC(=O)C2CC2)cc1,320.14272,[M+H]+,30.0,test,CC(C)(C)NC(=O)c1ccc(NC(=S)NC(=O)C2CC2)cc1 +520174,CC(C)(C)NC(=O)c1ccc(NC(=S)NC(=O)C2CC2)cc1,320.14272,[M+H]+,60.0,test,CC(C)(C)NC(=O)c1ccc(NC(=S)NC(=O)C2CC2)cc1 +520175,CCOC(=O)c1sc2ncnc(N3CCCC(C)C3)c2c1C,320.14272,[M+H]+,20.0,test,CCOC(=O)c1sc2ncnc(N3CCCC(C)C3)c2c1C +520176,CCOC(=O)c1sc2ncnc(N3CCCC(C)C3)c2c1C,320.14272,[M+H]+,20.0,test,CCOC(=O)c1sc2ncnc(N3CCCC(C)C3)c2c1C +520177,CCOC(=O)c1sc2ncnc(N3CCCC(C)C3)c2c1C,320.14272,[M+H]+,15.0,test,CCOC(=O)c1sc2ncnc(N3CCCC(C)C3)c2c1C +520178,CCOC(=O)c1sc2ncnc(N3CCCC(C)C3)c2c1C,320.14272,[M+H]+,60.0,test,CCOC(=O)c1sc2ncnc(N3CCCC(C)C3)c2c1C +520179,CCOC(=O)c1sc2ncnc(N3CCCC(C)C3)c2c1C,320.14272,[M+H]+,20.0,test,CCOC(=O)c1sc2ncnc(N3CCCC(C)C3)c2c1C +520180,CCOC(=O)c1sc2ncnc(N3CCCC(C)C3)c2c1C,320.14272,[M+H]+,45.0,test,CCOC(=O)c1sc2ncnc(N3CCCC(C)C3)c2c1C +520181,CCOC(=O)c1sc2ncnc(N3CCCC(C)C3)c2c1C,320.14272,[M+H]+,20.0,test,CCOC(=O)c1sc2ncnc(N3CCCC(C)C3)c2c1C +520182,CCOC(=O)c1sc2ncnc(N3CCCC(C)C3)c2c1C,320.14272,[M+H]+,60.0,test,CCOC(=O)c1sc2ncnc(N3CCCC(C)C3)c2c1C +520183,CC(C)CC(=O)Nc1ccc(NC(=S)NC(=O)C2CC2)cc1,320.14272,[M+H]+,20.0,test,CC(C)CC(=O)Nc1ccc(NC(=S)NC(=O)C2CC2)cc1 +520184,CC(C)CC(=O)Nc1ccc(NC(=S)NC(=O)C2CC2)cc1,320.14272,[M+H]+,20.0,test,CC(C)CC(=O)Nc1ccc(NC(=S)NC(=O)C2CC2)cc1 +520185,CC(C)CC(=O)Nc1ccc(NC(=S)NC(=O)C2CC2)cc1,320.14272,[M+H]+,60.0,test,CC(C)CC(=O)Nc1ccc(NC(=S)NC(=O)C2CC2)cc1 +520186,CC(C)CC(=O)Nc1ccc(NC(=S)NC(=O)C2CC2)cc1,320.14272,[M+H]+,30.0,test,CC(C)CC(=O)Nc1ccc(NC(=S)NC(=O)C2CC2)cc1 +520187,CC(C)CC(=O)Nc1ccc(NC(=S)NC(=O)C2CC2)cc1,320.14272,[M+H]+,20.0,test,CC(C)CC(=O)Nc1ccc(NC(=S)NC(=O)C2CC2)cc1 +520188,CN1CCN(C(CNC(=O)c2ccco2)c2ccsc2)CC1,320.14272,[M+H]+,20.0,test,CN1CCN(C(CNC(=O)c2ccco2)c2ccsc2)CC1 +520189,CN1CCN(C(CNC(=O)c2ccco2)c2ccsc2)CC1,320.14272,[M+H]+,20.0,test,CN1CCN(C(CNC(=O)c2ccco2)c2ccsc2)CC1 +520190,CN1CCN(C(CNC(=O)c2ccco2)c2ccsc2)CC1,320.14272,[M+H]+,30.0,test,CN1CCN(C(CNC(=O)c2ccco2)c2ccsc2)CC1 +520191,CN1CCN(C(CNC(=O)c2ccco2)c2ccsc2)CC1,320.14272,[M+H]+,60.0,test,CN1CCN(C(CNC(=O)c2ccco2)c2ccsc2)CC1 +520192,CN1CCN(C(CNC(=O)c2ccco2)c2ccsc2)CC1,320.14272,[M+H]+,20.0,test,CN1CCN(C(CNC(=O)c2ccco2)c2ccsc2)CC1 +520193,CN1CCN(C(CNC(=O)c2ccco2)c2ccsc2)CC1,320.14272,[M+H]+,45.0,test,CN1CCN(C(CNC(=O)c2ccco2)c2ccsc2)CC1 +520194,CN1CCN(C(CNC(=O)c2ccco2)c2ccsc2)CC1,320.14272,[M+H]+,60.0,test,CN1CCN(C(CNC(=O)c2ccco2)c2ccsc2)CC1 +520195,CN1CCN(C(CNC(=O)c2ccco2)c2ccsc2)CC1,320.14272,[M+H]+,20.0,test,CN1CCN(C(CNC(=O)c2ccco2)c2ccsc2)CC1 +520196,N#Cc1c(NC(=O)CN2CCC(NC(N)=O)C2)sc2c1CCCC2,346.13432,[M-H]-,20.0,test,N#Cc1c(NC(=O)CN2CCC(NC(N)=O)C2)sc2c1CCCC2 +520197,N#Cc1c(NC(=O)CN2CCC(NC(N)=O)C2)sc2c1CCCC2,346.13432,[M-H]-,20.0,test,N#Cc1c(NC(=O)CN2CCC(NC(N)=O)C2)sc2c1CCCC2 +520198,N#Cc1c(NC(=O)CN2CCC(NC(N)=O)C2)sc2c1CCCC2,346.13432,[M-H]-,60.0,test,N#Cc1c(NC(=O)CN2CCC(NC(N)=O)C2)sc2c1CCCC2 +520199,N#Cc1c(NC(=O)CN2CCC(NC(N)=O)C2)sc2c1CCCC2,346.13432,[M-H]-,30.0,test,N#Cc1c(NC(=O)CN2CCC(NC(N)=O)C2)sc2c1CCCC2 +520200,N#Cc1c(NC(=O)CN2CCC(NC(N)=O)C2)sc2c1CCCC2,346.13432,[M-H]-,20.0,test,N#Cc1c(NC(=O)CN2CCC(NC(N)=O)C2)sc2c1CCCC2 +520201,N#Cc1c(NC(=O)CN2CCC(NC(N)=O)C2)sc2c1CCCC2,346.13432,[M-H]-,60.0,test,N#Cc1c(NC(=O)CN2CCC(NC(N)=O)C2)sc2c1CCCC2 +520202,N#Cc1c(NC(=O)CN2CCC(NC(N)=O)C2)sc2c1CCCC2,346.13432,[M-H]-,30.0,test,N#Cc1c(NC(=O)CN2CCC(NC(N)=O)C2)sc2c1CCCC2 +520203,N#Cc1c(NC(=O)CN2CCC(NC(N)=O)C2)sc2c1CCCC2,346.13432,[M-H]-,20.0,test,N#Cc1c(NC(=O)CN2CCC(NC(N)=O)C2)sc2c1CCCC2 +520204,CCCCNc1c(S(=O)(=O)NCCc2c[nH]nc2)ccc(C#N)c1,346.13432,[M-H]-,20.0,test,CCCCNc1cc(C#N)ccc1S(=O)(=O)NCCc1cn[nH]c1 +520205,CCCCNc1c(S(=O)(=O)NCCc2c[nH]nc2)ccc(C#N)c1,346.13432,[M-H]-,20.0,test,CCCCNc1cc(C#N)ccc1S(=O)(=O)NCCc1cn[nH]c1 +520206,CCCCNc1c(S(=O)(=O)NCCc2c[nH]nc2)ccc(C#N)c1,346.13432,[M-H]-,60.0,test,CCCCNc1cc(C#N)ccc1S(=O)(=O)NCCc1cn[nH]c1 +520207,CCCCNc1c(S(=O)(=O)NCCc2c[nH]nc2)ccc(C#N)c1,346.13432,[M-H]-,20.0,test,CCCCNc1cc(C#N)ccc1S(=O)(=O)NCCc1cn[nH]c1 +520208,CCCCNc1c(S(=O)(=O)NCCc2c[nH]nc2)ccc(C#N)c1,346.13432,[M-H]-,45.0,test,CCCCNc1cc(C#N)ccc1S(=O)(=O)NCCc1cn[nH]c1 +520209,CC(=O)N1CCN(C(=O)CCNc2c3c(C)csc3ncn2)CC1,346.13432,[M-H]-,20.0,test,CC(=O)N1CCN(C(=O)CCNc2ncnc3scc(C)c23)CC1 +520210,CC(=O)N1CCN(C(=O)CCNc2c3c(C)csc3ncn2)CC1,346.13432,[M-H]-,20.0,test,CC(=O)N1CCN(C(=O)CCNc2ncnc3scc(C)c23)CC1 +520211,CC(=O)N1CCN(C(=O)CCNc2c3c(C)csc3ncn2)CC1,346.13432,[M-H]-,60.0,test,CC(=O)N1CCN(C(=O)CCNc2ncnc3scc(C)c23)CC1 +520212,CC(=O)N1CCN(C(=O)CCNc2c3c(C)csc3ncn2)CC1,346.13432,[M-H]-,30.0,test,CC(=O)N1CCN(C(=O)CCNc2ncnc3scc(C)c23)CC1 +520213,CC(=O)N1CCN(C(=O)CCNc2c3c(C)csc3ncn2)CC1,346.13432,[M-H]-,20.0,test,CC(=O)N1CCN(C(=O)CCNc2ncnc3scc(C)c23)CC1 +520214,Cc1nc(N(C)C)c(NC(=O)NCc2nc3c(COCC3)s2)cc1,346.13432,[M-H]-,20.0,test,Cc1ccc(NC(=O)NCc2nc3c(s2)COCC3)c(N(C)C)n1 +520215,Cc1nc(N(C)C)c(NC(=O)NCc2nc3c(COCC3)s2)cc1,346.13432,[M-H]-,20.0,test,Cc1ccc(NC(=O)NCc2nc3c(s2)COCC3)c(N(C)C)n1 +520216,Cc1nc(N(C)C)c(NC(=O)NCc2nc3c(COCC3)s2)cc1,346.13432,[M-H]-,60.0,test,Cc1ccc(NC(=O)NCc2nc3c(s2)COCC3)c(N(C)C)n1 +520217,Cc1nc(N(C)C)c(NC(=O)NCc2nc3c(COCC3)s2)cc1,346.13432,[M-H]-,30.0,test,Cc1ccc(NC(=O)NCc2nc3c(s2)COCC3)c(N(C)C)n1 +520218,Cc1nc(N(C)C)c(NC(=O)NCc2nc3c(COCC3)s2)cc1,346.13432,[M-H]-,20.0,test,Cc1ccc(NC(=O)NCc2nc3c(s2)COCC3)c(N(C)C)n1 +520219,Cc1nc(N(C)C)c(NC(=O)NCc2nc3c(COCC3)s2)cc1,392.1398,[M+FA]-,20.0,test,Cc1ccc(NC(=O)NCc2nc3c(s2)COCC3)c(N(C)C)n1 +520220,Cc1nc(N(C)C)c(NC(=O)NCc2nc3c(COCC3)s2)cc1,392.1398,[M+FA]-,20.0,test,Cc1ccc(NC(=O)NCc2nc3c(s2)COCC3)c(N(C)C)n1 +520221,Cc1nc(N(C)C)c(NC(=O)NCc2nc3c(COCC3)s2)cc1,392.1398,[M+FA]-,60.0,test,Cc1ccc(NC(=O)NCc2nc3c(s2)COCC3)c(N(C)C)n1 +520222,Cc1nc(N(C)C)c(NC(=O)NCc2nc3c(COCC3)s2)cc1,392.1398,[M+FA]-,15.0,test,Cc1ccc(NC(=O)NCc2nc3c(s2)COCC3)c(N(C)C)n1 +520223,Cc1nc(N(C)C)c(NC(=O)NCc2nc3c(COCC3)s2)cc1,392.1398,[M+FA]-,20.0,test,Cc1ccc(NC(=O)NCc2nc3c(s2)COCC3)c(N(C)C)n1 +520224,N#Cc1c(NC(=O)CN2CCC(NC(N)=O)C2)sc2c1CCCC2,348.14887,[M+H]+,20.0,test,N#Cc1c(NC(=O)CN2CCC(NC(N)=O)C2)sc2c1CCCC2 +520225,N#Cc1c(NC(=O)CN2CCC(NC(N)=O)C2)sc2c1CCCC2,348.14887,[M+H]+,20.0,test,N#Cc1c(NC(=O)CN2CCC(NC(N)=O)C2)sc2c1CCCC2 +520226,N#Cc1c(NC(=O)CN2CCC(NC(N)=O)C2)sc2c1CCCC2,348.14887,[M+H]+,60.0,test,N#Cc1c(NC(=O)CN2CCC(NC(N)=O)C2)sc2c1CCCC2 +520227,N#Cc1c(NC(=O)CN2CCC(NC(N)=O)C2)sc2c1CCCC2,348.14887,[M+H]+,30.0,test,N#Cc1c(NC(=O)CN2CCC(NC(N)=O)C2)sc2c1CCCC2 +520228,N#Cc1c(NC(=O)CN2CCC(NC(N)=O)C2)sc2c1CCCC2,348.14887,[M+H]+,20.0,test,N#Cc1c(NC(=O)CN2CCC(NC(N)=O)C2)sc2c1CCCC2 +520229,N#Cc1c(NC(=O)CN2CCC(NC(N)=O)C2)sc2c1CCCC2,348.14887,[M+H]+,60.0,test,N#Cc1c(NC(=O)CN2CCC(NC(N)=O)C2)sc2c1CCCC2 +520230,N#Cc1c(NC(=O)CN2CCC(NC(N)=O)C2)sc2c1CCCC2,348.14887,[M+H]+,30.0,test,N#Cc1c(NC(=O)CN2CCC(NC(N)=O)C2)sc2c1CCCC2 +520231,N#Cc1c(NC(=O)CN2CCC(NC(N)=O)C2)sc2c1CCCC2,348.14887,[M+H]+,20.0,test,N#Cc1c(NC(=O)CN2CCC(NC(N)=O)C2)sc2c1CCCC2 +520232,Cc1nc(N(C)C)c(NC(=O)NCc2nc3c(COCC3)s2)cc1,348.14887,[M+H]+,20.0,test,Cc1ccc(NC(=O)NCc2nc3c(s2)COCC3)c(N(C)C)n1 +520233,Cc1nc(N(C)C)c(NC(=O)NCc2nc3c(COCC3)s2)cc1,348.14887,[M+H]+,20.0,test,Cc1ccc(NC(=O)NCc2nc3c(s2)COCC3)c(N(C)C)n1 +520234,Cc1nc(N(C)C)c(NC(=O)NCc2nc3c(COCC3)s2)cc1,348.14887,[M+H]+,60.0,test,Cc1ccc(NC(=O)NCc2nc3c(s2)COCC3)c(N(C)C)n1 +520235,Cc1nc(N(C)C)c(NC(=O)NCc2nc3c(COCC3)s2)cc1,348.14887,[M+H]+,15.0,test,Cc1ccc(NC(=O)NCc2nc3c(s2)COCC3)c(N(C)C)n1 +520236,Cc1nc(N(C)C)c(NC(=O)NCc2nc3c(COCC3)s2)cc1,348.14887,[M+H]+,20.0,test,Cc1ccc(NC(=O)NCc2nc3c(s2)COCC3)c(N(C)C)n1 +520237,Cc1nc(N(C)C)c(NC(=O)NCc2nc3c(COCC3)s2)cc1,348.14887,[M+H]+,60.0,test,Cc1ccc(NC(=O)NCc2nc3c(s2)COCC3)c(N(C)C)n1 +520238,Cc1nc(N(C)C)c(NC(=O)NCc2nc3c(COCC3)s2)cc1,348.14887,[M+H]+,15.0,test,Cc1ccc(NC(=O)NCc2nc3c(s2)COCC3)c(N(C)C)n1 +520239,Cc1nc(N(C)C)c(NC(=O)NCc2nc3c(COCC3)s2)cc1,348.14887,[M+H]+,20.0,test,Cc1ccc(NC(=O)NCc2nc3c(s2)COCC3)c(N(C)C)n1 +520240,CCCCNc1c(S(=O)(=O)NCCc2c[nH]nc2)ccc(C#N)c1,348.14887,[M+H]+,20.0,test,CCCCNc1cc(C#N)ccc1S(=O)(=O)NCCc1cn[nH]c1 +520241,CCCCNc1c(S(=O)(=O)NCCc2c[nH]nc2)ccc(C#N)c1,348.14887,[M+H]+,20.0,test,CCCCNc1cc(C#N)ccc1S(=O)(=O)NCCc1cn[nH]c1 +520242,CCCCNc1c(S(=O)(=O)NCCc2c[nH]nc2)ccc(C#N)c1,348.14887,[M+H]+,60.0,test,CCCCNc1cc(C#N)ccc1S(=O)(=O)NCCc1cn[nH]c1 +520243,CCCCNc1c(S(=O)(=O)NCCc2c[nH]nc2)ccc(C#N)c1,348.14887,[M+H]+,30.0,test,CCCCNc1cc(C#N)ccc1S(=O)(=O)NCCc1cn[nH]c1 +520244,CCCCNc1c(S(=O)(=O)NCCc2c[nH]nc2)ccc(C#N)c1,348.14887,[M+H]+,20.0,test,CCCCNc1cc(C#N)ccc1S(=O)(=O)NCCc1cn[nH]c1 +520245,CCCCNc1c(S(=O)(=O)NCCc2c[nH]nc2)ccc(C#N)c1,348.14887,[M+H]+,60.0,test,CCCCNc1cc(C#N)ccc1S(=O)(=O)NCCc1cn[nH]c1 +520246,CCCCNc1c(S(=O)(=O)NCCc2c[nH]nc2)ccc(C#N)c1,348.14887,[M+H]+,30.0,test,CCCCNc1cc(C#N)ccc1S(=O)(=O)NCCc1cn[nH]c1 +520247,CCCCNc1c(S(=O)(=O)NCCc2c[nH]nc2)ccc(C#N)c1,348.14887,[M+H]+,20.0,test,CCCCNc1cc(C#N)ccc1S(=O)(=O)NCCc1cn[nH]c1 +520248,CC(=O)N1CCN(C(=O)CCNc2c3c(C)csc3ncn2)CC1,348.14887,[M+H]+,20.0,test,CC(=O)N1CCN(C(=O)CCNc2ncnc3scc(C)c23)CC1 +520249,CC(=O)N1CCN(C(=O)CCNc2c3c(C)csc3ncn2)CC1,348.14887,[M+H]+,20.0,test,CC(=O)N1CCN(C(=O)CCNc2ncnc3scc(C)c23)CC1 +520250,CC(=O)N1CCN(C(=O)CCNc2c3c(C)csc3ncn2)CC1,348.14887,[M+H]+,60.0,test,CC(=O)N1CCN(C(=O)CCNc2ncnc3scc(C)c23)CC1 +520251,CC(=O)N1CCN(C(=O)CCNc2c3c(C)csc3ncn2)CC1,348.14887,[M+H]+,30.0,test,CC(=O)N1CCN(C(=O)CCNc2ncnc3scc(C)c23)CC1 +520252,CC(=O)N1CCN(C(=O)CCNc2c3c(C)csc3ncn2)CC1,348.14887,[M+H]+,20.0,test,CC(=O)N1CCN(C(=O)CCNc2ncnc3scc(C)c23)CC1 +520253,CC(=O)N1CCN(C(=O)CCNc2c3c(C)csc3ncn2)CC1,348.14887,[M+H]+,60.0,test,CC(=O)N1CCN(C(=O)CCNc2ncnc3scc(C)c23)CC1 +520254,CC(=O)N1CCN(C(=O)CCNc2c3c(C)csc3ncn2)CC1,348.14887,[M+H]+,30.0,test,CC(=O)N1CCN(C(=O)CCNc2ncnc3scc(C)c23)CC1 +520255,CC(=O)N1CCN(C(=O)CCNc2c3c(C)csc3ncn2)CC1,348.14887,[M+H]+,20.0,test,CC(=O)N1CCN(C(=O)CCNc2ncnc3scc(C)c23)CC1 +520256,CN(C)S(=O)(=O)N(C)C1CN(c2ccc(-c3ccccc3)nn2)C1,348.14887,[M+H]+,20.0,test,CN(C)S(=O)(=O)N(C)C1CN(c2ccc(-c3ccccc3)nn2)C1 +520257,CN(C)S(=O)(=O)N(C)C1CN(c2ccc(-c3ccccc3)nn2)C1,348.14887,[M+H]+,20.0,test,CN(C)S(=O)(=O)N(C)C1CN(c2ccc(-c3ccccc3)nn2)C1 +520258,CN(C)S(=O)(=O)N(C)C1CN(c2ccc(-c3ccccc3)nn2)C1,348.14887,[M+H]+,45.0,test,CN(C)S(=O)(=O)N(C)C1CN(c2ccc(-c3ccccc3)nn2)C1 +520259,CN(C)S(=O)(=O)N(C)C1CN(c2ccc(-c3ccccc3)nn2)C1,348.14887,[M+H]+,60.0,test,CN(C)S(=O)(=O)N(C)C1CN(c2ccc(-c3ccccc3)nn2)C1 +520260,CN(C)S(=O)(=O)N(C)C1CN(c2ccc(-c3ccccc3)nn2)C1,348.14887,[M+H]+,20.0,test,CN(C)S(=O)(=O)N(C)C1CN(c2ccc(-c3ccccc3)nn2)C1 +520261,CN(C)S(=O)(=O)N(C)C1CN(c2ccc(-c3ccccc3)nn2)C1,348.14887,[M+H]+,45.0,test,CN(C)S(=O)(=O)N(C)C1CN(c2ccc(-c3ccccc3)nn2)C1 +520262,CN(C)S(=O)(=O)N(C)C1CN(c2ccc(-c3ccccc3)nn2)C1,348.14887,[M+H]+,60.0,test,CN(C)S(=O)(=O)N(C)C1CN(c2ccc(-c3ccccc3)nn2)C1 +520263,CN(C)S(=O)(=O)N(C)C1CN(c2ccc(-c3ccccc3)nn2)C1,348.14887,[M+H]+,20.0,test,CN(C)S(=O)(=O)N(C)C1CN(c2ccc(-c3ccccc3)nn2)C1 +520264,Cc1ncsc1C(=O)N1CCCC(Oc2nccnc2N(C)C)C1,348.14887,[M+H]+,20.0,test,Cc1ncsc1C(=O)N1CCCC(Oc2nccnc2N(C)C)C1 +520265,Cc1ncsc1C(=O)N1CCCC(Oc2nccnc2N(C)C)C1,348.14887,[M+H]+,20.0,test,Cc1ncsc1C(=O)N1CCCC(Oc2nccnc2N(C)C)C1 +520266,Cc1ncsc1C(=O)N1CCCC(Oc2nccnc2N(C)C)C1,348.14887,[M+H]+,60.0,test,Cc1ncsc1C(=O)N1CCCC(Oc2nccnc2N(C)C)C1 +520267,Cc1ncsc1C(=O)N1CCCC(Oc2nccnc2N(C)C)C1,348.14887,[M+H]+,30.0,test,Cc1ncsc1C(=O)N1CCCC(Oc2nccnc2N(C)C)C1 +520268,Cc1ncsc1C(=O)N1CCCC(Oc2nccnc2N(C)C)C1,348.14887,[M+H]+,20.0,test,Cc1ncsc1C(=O)N1CCCC(Oc2nccnc2N(C)C)C1 +520269,CC(C)c1ccc(-n2nnnc2SCC(=O)N2CCOCC2)cc1,348.14887,[M+H]+,20.0,test,CC(C)c1ccc(-n2nnnc2SCC(=O)N2CCOCC2)cc1 +520270,CC(C)c1ccc(-n2nnnc2SCC(=O)N2CCOCC2)cc1,348.14887,[M+H]+,20.0,test,CC(C)c1ccc(-n2nnnc2SCC(=O)N2CCOCC2)cc1 +520271,CC(C)c1ccc(-n2nnnc2SCC(=O)N2CCOCC2)cc1,348.14887,[M+H]+,60.0,test,CC(C)c1ccc(-n2nnnc2SCC(=O)N2CCOCC2)cc1 +520272,CC(C)c1ccc(-n2nnnc2SCC(=O)N2CCOCC2)cc1,348.14887,[M+H]+,30.0,test,CC(C)c1ccc(-n2nnnc2SCC(=O)N2CCOCC2)cc1 +520273,CC(C)c1ccc(-n2nnnc2SCC(=O)N2CCOCC2)cc1,348.14887,[M+H]+,20.0,test,CC(C)c1ccc(-n2nnnc2SCC(=O)N2CCOCC2)cc1 +520274,CC(C)c1ccc(-n2nnnc2SCC(=O)N2CCOCC2)cc1,348.14887,[M+H]+,30.0,test,CC(C)c1ccc(-n2nnnc2SCC(=O)N2CCOCC2)cc1 +520275,CC(C)c1ccc(-n2nnnc2SCC(=O)N2CCOCC2)cc1,348.14887,[M+H]+,20.0,test,CC(C)c1ccc(-n2nnnc2SCC(=O)N2CCOCC2)cc1 +520276,CC(C)c1ccc(-n2nnnc2SCC(=O)N2CCOCC2)cc1,348.14887,[M+H]+,60.0,test,CC(C)c1ccc(-n2nnnc2SCC(=O)N2CCOCC2)cc1 +520277,Cc1cc2c(N3CCOC(C(=O)N4CCSCC4)C3)nccn2n1,348.14887,[M+H]+,20.0,test,Cc1cc2c(N3CCOC(C(=O)N4CCSCC4)C3)nccn2n1 +520278,Cc1cc2c(N3CCOC(C(=O)N4CCSCC4)C3)nccn2n1,348.14887,[M+H]+,20.0,test,Cc1cc2c(N3CCOC(C(=O)N4CCSCC4)C3)nccn2n1 +520279,Cc1cc2c(N3CCOC(C(=O)N4CCSCC4)C3)nccn2n1,348.14887,[M+H]+,45.0,test,Cc1cc2c(N3CCOC(C(=O)N4CCSCC4)C3)nccn2n1 +520280,Cc1cc2c(N3CCOC(C(=O)N4CCSCC4)C3)nccn2n1,348.14887,[M+H]+,60.0,test,Cc1cc2c(N3CCOC(C(=O)N4CCSCC4)C3)nccn2n1 +520281,Cc1cc2c(N3CCOC(C(=O)N4CCSCC4)C3)nccn2n1,348.14887,[M+H]+,20.0,test,Cc1cc2c(N3CCOC(C(=O)N4CCSCC4)C3)nccn2n1 +520282,Cc1cc(CNC(=O)c2sc(C)nc2C)nc(N2CCOCC2)n1,312.12775,[M+H-2H2O]+,20.0,test,Cc1cc(CNC(=O)c2sc(C)nc2C)nc(N2CCOCC2)n1 +520283,Cc1cc(CNC(=O)c2sc(C)nc2C)nc(N2CCOCC2)n1,312.12775,[M+H-2H2O]+,20.0,test,Cc1cc(CNC(=O)c2sc(C)nc2C)nc(N2CCOCC2)n1 +520284,Cc1cc(CNC(=O)c2sc(C)nc2C)nc(N2CCOCC2)n1,312.12775,[M+H-2H2O]+,45.0,test,Cc1cc(CNC(=O)c2sc(C)nc2C)nc(N2CCOCC2)n1 +520285,Cc1cc(CNC(=O)c2sc(C)nc2C)nc(N2CCOCC2)n1,312.12775,[M+H-2H2O]+,60.0,test,Cc1cc(CNC(=O)c2sc(C)nc2C)nc(N2CCOCC2)n1 +520286,Cc1cc(CNC(=O)c2sc(C)nc2C)nc(N2CCOCC2)n1,312.12775,[M+H-2H2O]+,20.0,test,Cc1cc(CNC(=O)c2sc(C)nc2C)nc(N2CCOCC2)n1 +520287,Cc1cc(CNC(=O)c2sc(C)nc2C)nc(N2CCOCC2)n1,312.12775,[M+H-2H2O]+,60.0,test,Cc1cc(CNC(=O)c2sc(C)nc2C)nc(N2CCOCC2)n1 +520288,Cc1cc(CNC(=O)c2sc(C)nc2C)nc(N2CCOCC2)n1,312.12775,[M+H-2H2O]+,45.0,test,Cc1cc(CNC(=O)c2sc(C)nc2C)nc(N2CCOCC2)n1 +520289,Cc1cc(CNC(=O)c2sc(C)nc2C)nc(N2CCOCC2)n1,312.12775,[M+H-2H2O]+,20.0,test,Cc1cc(CNC(=O)c2sc(C)nc2C)nc(N2CCOCC2)n1 +520290,Cc1cc(CNC(=O)c2sc(C)nc2C)nc(N2CCOCC2)n1,348.14887,[M+H]+,20.0,test,Cc1cc(CNC(=O)c2sc(C)nc2C)nc(N2CCOCC2)n1 +520291,Cc1cc(CNC(=O)c2sc(C)nc2C)nc(N2CCOCC2)n1,348.14887,[M+H]+,20.0,test,Cc1cc(CNC(=O)c2sc(C)nc2C)nc(N2CCOCC2)n1 +520292,Cc1cc(CNC(=O)c2sc(C)nc2C)nc(N2CCOCC2)n1,348.14887,[M+H]+,60.0,test,Cc1cc(CNC(=O)c2sc(C)nc2C)nc(N2CCOCC2)n1 +520293,Cc1cc(CNC(=O)c2sc(C)nc2C)nc(N2CCOCC2)n1,348.14887,[M+H]+,30.0,test,Cc1cc(CNC(=O)c2sc(C)nc2C)nc(N2CCOCC2)n1 +520294,Cc1cc(CNC(=O)c2sc(C)nc2C)nc(N2CCOCC2)n1,348.14887,[M+H]+,20.0,test,Cc1cc(CNC(=O)c2sc(C)nc2C)nc(N2CCOCC2)n1 +520295,Cc1cc(CNC(=O)c2sc(C)nc2C)nc(N2CCOCC2)n1,348.14887,[M+H]+,45.0,test,Cc1cc(CNC(=O)c2sc(C)nc2C)nc(N2CCOCC2)n1 +520296,Cc1cc(CNC(=O)c2sc(C)nc2C)nc(N2CCOCC2)n1,348.14887,[M+H]+,60.0,test,Cc1cc(CNC(=O)c2sc(C)nc2C)nc(N2CCOCC2)n1 +520297,Cc1cc(CNC(=O)c2sc(C)nc2C)nc(N2CCOCC2)n1,348.14887,[M+H]+,20.0,test,Cc1cc(CNC(=O)c2sc(C)nc2C)nc(N2CCOCC2)n1 +520298,CC(=O)N(C)C1CCN(C(=O)Nc2nc(-c3c(C)ccs3)ns2)CC1,378.10639,[M-H]-,20.0,test,CC(=O)N(C)C1CCN(C(=O)Nc2nc(-c3sccc3C)ns2)CC1 +520299,CC(=O)N(C)C1CCN(C(=O)Nc2nc(-c3c(C)ccs3)ns2)CC1,378.10639,[M-H]-,20.0,test,CC(=O)N(C)C1CCN(C(=O)Nc2nc(-c3sccc3C)ns2)CC1 +520300,CC(=O)N(C)C1CCN(C(=O)Nc2nc(-c3c(C)ccs3)ns2)CC1,378.10639,[M-H]-,60.0,test,CC(=O)N(C)C1CCN(C(=O)Nc2nc(-c3sccc3C)ns2)CC1 +520301,CC(=O)N(C)C1CCN(C(=O)Nc2nc(-c3c(C)ccs3)ns2)CC1,378.10639,[M-H]-,20.0,test,CC(=O)N(C)C1CCN(C(=O)Nc2nc(-c3sccc3C)ns2)CC1 +520302,CC(=O)N(C)C1CCN(C(=O)Nc2nc(-c3c(C)ccs3)ns2)CC1,378.10639,[M-H]-,45.0,test,CC(=O)N(C)C1CCN(C(=O)Nc2nc(-c3sccc3C)ns2)CC1 +520303,CC(=O)N(C)C1CCN(C(=O)Nc2nc(-c3c(C)ccs3)ns2)CC1,380.12094,[M+H]+,20.0,test,CC(=O)N(C)C1CCN(C(=O)Nc2nc(-c3sccc3C)ns2)CC1 +520304,CC(=O)N(C)C1CCN(C(=O)Nc2nc(-c3c(C)ccs3)ns2)CC1,380.12094,[M+H]+,20.0,test,CC(=O)N(C)C1CCN(C(=O)Nc2nc(-c3sccc3C)ns2)CC1 +520305,CC(=O)N(C)C1CCN(C(=O)Nc2nc(-c3c(C)ccs3)ns2)CC1,380.12094,[M+H]+,60.0,test,CC(=O)N(C)C1CCN(C(=O)Nc2nc(-c3sccc3C)ns2)CC1 +520306,CC(=O)N(C)C1CCN(C(=O)Nc2nc(-c3c(C)ccs3)ns2)CC1,380.12094,[M+H]+,15.0,test,CC(=O)N(C)C1CCN(C(=O)Nc2nc(-c3sccc3C)ns2)CC1 +520307,CC(=O)N(C)C1CCN(C(=O)Nc2nc(-c3c(C)ccs3)ns2)CC1,380.12094,[M+H]+,20.0,test,CC(=O)N(C)C1CCN(C(=O)Nc2nc(-c3sccc3C)ns2)CC1 +520308,CO[C@@]1(NC(=O)CSC[C@@H](N)C(=O)O)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21,518.05918,[M-H]-,20.0,test,CO[C@@]1(NC(=O)CSC[C@@H](N)C(=O)O)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21 +520309,CO[C@@]1(NC(=O)CSC[C@@H](N)C(=O)O)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21,518.05918,[M-H]-,20.0,test,CO[C@@]1(NC(=O)CSC[C@@H](N)C(=O)O)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21 +520310,CO[C@@]1(NC(=O)CSC[C@@H](N)C(=O)O)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21,518.05918,[M-H]-,60.0,test,CO[C@@]1(NC(=O)CSC[C@@H](N)C(=O)O)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21 +520311,CO[C@@]1(NC(=O)CSC[C@@H](N)C(=O)O)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21,518.05918,[M-H]-,15.0,test,CO[C@@]1(NC(=O)CSC[C@@H](N)C(=O)O)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21 +520312,CO[C@@]1(NC(=O)CSC[C@@H](N)C(=O)O)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21,518.05918,[M-H]-,20.0,test,CO[C@@]1(NC(=O)CSC[C@@H](N)C(=O)O)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21 +520313,CO[C@@]1(NC(=O)CSC[C@@H](N)C(=O)O)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21,520.07374,[M+H]+,20.0,test,CO[C@@]1(NC(=O)CSC[C@@H](N)C(=O)O)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21 +520314,CO[C@@]1(NC(=O)CSC[C@@H](N)C(=O)O)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21,520.07374,[M+H]+,20.0,test,CO[C@@]1(NC(=O)CSC[C@@H](N)C(=O)O)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21 +520315,CO[C@@]1(NC(=O)CSC[C@@H](N)C(=O)O)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21,520.07374,[M+H]+,60.0,test,CO[C@@]1(NC(=O)CSC[C@@H](N)C(=O)O)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21 +520316,CO[C@@]1(NC(=O)CSC[C@@H](N)C(=O)O)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21,520.07374,[M+H]+,15.0,test,CO[C@@]1(NC(=O)CSC[C@@H](N)C(=O)O)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21 +520317,CO[C@@]1(NC(=O)CSC[C@@H](N)C(=O)O)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21,520.07374,[M+H]+,20.0,test,CO[C@@]1(NC(=O)CSC[C@@H](N)C(=O)O)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21 +520318,CO[C@@]1(NC(=O)CSC[C@@H](N)C(=O)O)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21,520.07374,[M+H]+,60.0,test,CO[C@@]1(NC(=O)CSC[C@@H](N)C(=O)O)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21 +520319,CO[C@@]1(NC(=O)CSC[C@@H](N)C(=O)O)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21,520.07374,[M+H]+,15.0,test,CO[C@@]1(NC(=O)CSC[C@@H](N)C(=O)O)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21 +520320,CO[C@@]1(NC(=O)CSC[C@@H](N)C(=O)O)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21,520.07374,[M+H]+,20.0,test,CO[C@@]1(NC(=O)CSC[C@@H](N)C(=O)O)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21 +520321,CO[C@@]1(NC(=O)CSC[C@@H](N)C(=O)O)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21,518.05918,[M-H]-,20.0,test,CO[C@@]1(NC(=O)CSC[C@@H](N)C(=O)O)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21 +520322,CO[C@@]1(NC(=O)CSC[C@@H](N)C(=O)O)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21,518.05918,[M-H]-,20.0,test,CO[C@@]1(NC(=O)CSC[C@@H](N)C(=O)O)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21 +520323,CO[C@@]1(NC(=O)CSC[C@@H](N)C(=O)O)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21,518.05918,[M-H]-,60.0,test,CO[C@@]1(NC(=O)CSC[C@@H](N)C(=O)O)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21 +520324,CO[C@@]1(NC(=O)CSC[C@@H](N)C(=O)O)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21,518.05918,[M-H]-,15.0,test,CO[C@@]1(NC(=O)CSC[C@@H](N)C(=O)O)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21 +520325,CO[C@@]1(NC(=O)CSC[C@@H](N)C(=O)O)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21,518.05918,[M-H]-,20.0,test,CO[C@@]1(NC(=O)CSC[C@@H](N)C(=O)O)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21 +520326,CO[C@@]1(NC(=O)CSC[C@@H](N)C(=O)O)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21,520.07374,[M+H]+,20.0,test,CO[C@@]1(NC(=O)CSC[C@@H](N)C(=O)O)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21 +520327,CO[C@@]1(NC(=O)CSC[C@@H](N)C(=O)O)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21,520.07374,[M+H]+,20.0,test,CO[C@@]1(NC(=O)CSC[C@@H](N)C(=O)O)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21 +520328,CO[C@@]1(NC(=O)CSC[C@@H](N)C(=O)O)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21,520.07374,[M+H]+,60.0,test,CO[C@@]1(NC(=O)CSC[C@@H](N)C(=O)O)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21 +520329,CO[C@@]1(NC(=O)CSC[C@@H](N)C(=O)O)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21,520.07374,[M+H]+,30.0,test,CO[C@@]1(NC(=O)CSC[C@@H](N)C(=O)O)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21 +520330,CO[C@@]1(NC(=O)CSC[C@@H](N)C(=O)O)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21,520.07374,[M+H]+,20.0,test,CO[C@@]1(NC(=O)CSC[C@@H](N)C(=O)O)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21 +520331,CO[C@@]1(NC(=O)CSC[C@@H](N)C(=O)O)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21,520.07374,[M+H]+,60.0,test,CO[C@@]1(NC(=O)CSC[C@@H](N)C(=O)O)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21 +520332,CO[C@@]1(NC(=O)CSC[C@@H](N)C(=O)O)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21,520.07374,[M+H]+,30.0,test,CO[C@@]1(NC(=O)CSC[C@@H](N)C(=O)O)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21 +520333,CO[C@@]1(NC(=O)CSC[C@@H](N)C(=O)O)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21,520.07374,[M+H]+,20.0,test,CO[C@@]1(NC(=O)CSC[C@@H](N)C(=O)O)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21 +520334,CCCCCCCc1cc(=O)c2ccccc2n1O,258.14995,[M-H]-,20.0,test,CCCCCCCc1cc(=O)c2ccccc2n1O +520335,CCCCCCCc1cc(=O)c2ccccc2n1O,258.14995,[M-H]-,20.0,test,CCCCCCCc1cc(=O)c2ccccc2n1O +520336,CCCCCCCc1cc(=O)c2ccccc2n1O,258.14995,[M-H]-,60.0,test,CCCCCCCc1cc(=O)c2ccccc2n1O +520337,CCCCCCCc1cc(=O)c2ccccc2n1O,258.14995,[M-H]-,30.0,test,CCCCCCCc1cc(=O)c2ccccc2n1O +520338,CCCCCCCc1cc(=O)c2ccccc2n1O,258.14995,[M-H]-,20.0,test,CCCCCCCc1cc(=O)c2ccccc2n1O +520339,CC(C)NC[C@H](O)COc1cccc2ccccc12,260.1645,[M+H]+,20.0,test,CC(C)NC[C@H](O)COc1cccc2ccccc12 +520340,CC(C)NC[C@H](O)COc1cccc2ccccc12,260.1645,[M+H]+,20.0,test,CC(C)NC[C@H](O)COc1cccc2ccccc12 +520341,CC(C)NC[C@H](O)COc1cccc2ccccc12,260.1645,[M+H]+,60.0,test,CC(C)NC[C@H](O)COc1cccc2ccccc12 +520342,CC(C)NC[C@H](O)COc1cccc2ccccc12,260.1645,[M+H]+,30.0,test,CC(C)NC[C@H](O)COc1cccc2ccccc12 +520343,CC(C)NC[C@H](O)COc1cccc2ccccc12,260.1645,[M+H]+,20.0,test,CC(C)NC[C@H](O)COc1cccc2ccccc12 +520344,CC(C)NC[C@H](O)COc1cccc2ccccc12,260.1645,[M+H]+,60.0,test,CC(C)NC[C@H](O)COc1cccc2ccccc12 +520345,CC(C)NC[C@H](O)COc1cccc2ccccc12,260.1645,[M+H]+,30.0,test,CC(C)NC[C@H](O)COc1cccc2ccccc12 +520346,CC(C)NC[C@H](O)COc1cccc2ccccc12,260.1645,[M+H]+,20.0,test,CC(C)NC[C@H](O)COc1cccc2ccccc12 +520347,CCC(=O)NCC[C@@H]1CCc2c1c1c(cc2)OCC1,260.1645,[M+H]+,20.0,test,CCC(=O)NCC[C@@H]1CCc2ccc3c(c21)CCO3 +520348,CCC(=O)NCC[C@@H]1CCc2c1c1c(cc2)OCC1,260.1645,[M+H]+,20.0,test,CCC(=O)NCC[C@@H]1CCc2ccc3c(c21)CCO3 +520349,CCC(=O)NCC[C@@H]1CCc2c1c1c(cc2)OCC1,260.1645,[M+H]+,30.0,test,CCC(=O)NCC[C@@H]1CCc2ccc3c(c21)CCO3 +520350,CCC(=O)NCC[C@@H]1CCc2c1c1c(cc2)OCC1,260.1645,[M+H]+,60.0,test,CCC(=O)NCC[C@@H]1CCc2ccc3c(c21)CCO3 +520351,CCC(=O)NCC[C@@H]1CCc2c1c1c(cc2)OCC1,260.1645,[M+H]+,15.0,test,CCC(=O)NCC[C@@H]1CCc2ccc3c(c21)CCO3 +520352,CCC(=O)NCC[C@@H]1CCc2c1c1c(cc2)OCC1,260.1645,[M+H]+,20.0,test,CCC(=O)NCC[C@@H]1CCc2ccc3c(c21)CCO3 +520353,CCC(=O)NCC[C@@H]1CCc2c1c1c(cc2)OCC1,260.1645,[M+H]+,60.0,test,CCC(=O)NCC[C@@H]1CCc2ccc3c(c21)CCO3 +520354,CCC(=O)NCC[C@@H]1CCc2c1c1c(cc2)OCC1,260.1645,[M+H]+,20.0,test,CCC(=O)NCC[C@@H]1CCc2ccc3c(c21)CCO3 +520355,CCCCCCCc1cc(=O)c2ccccc2n1O,260.1645,[M+H]+,20.0,test,CCCCCCCc1cc(=O)c2ccccc2n1O +520356,CCCCCCCc1cc(=O)c2ccccc2n1O,260.1645,[M+H]+,20.0,test,CCCCCCCc1cc(=O)c2ccccc2n1O +520357,CCCCCCCc1cc(=O)c2ccccc2n1O,260.1645,[M+H]+,60.0,test,CCCCCCCc1cc(=O)c2ccccc2n1O +520358,CCCCCCCc1cc(=O)c2ccccc2n1O,260.1645,[M+H]+,20.0,test,CCCCCCCc1cc(=O)c2ccccc2n1O +520359,CCCCCCCc1cc(=O)c2ccccc2n1O,260.1645,[M+H]+,45.0,test,CCCCCCCc1cc(=O)c2ccccc2n1O +520360,CC(C)NCC(O)COc1cccc2ccccc12,260.1645,[M+H]+,20.0,test,CC(C)NCC(O)COc1cccc2ccccc12 +520361,CC(C)NCC(O)COc1cccc2ccccc12,260.1645,[M+H]+,20.0,test,CC(C)NCC(O)COc1cccc2ccccc12 +520362,CC(C)NCC(O)COc1cccc2ccccc12,260.1645,[M+H]+,60.0,test,CC(C)NCC(O)COc1cccc2ccccc12 +520363,CC(C)NCC(O)COc1cccc2ccccc12,260.1645,[M+H]+,30.0,test,CC(C)NCC(O)COc1cccc2ccccc12 +520364,CC(C)NCC(O)COc1cccc2ccccc12,260.1645,[M+H]+,20.0,test,CC(C)NCC(O)COc1cccc2ccccc12 +520365,CC(C)NCC(O)COc1cccc2ccccc12,260.1645,[M+H]+,20.0,test,CC(C)NCC(O)COc1cccc2ccccc12 +520366,CC(C)NCC(O)COc1cccc2ccccc12,260.1645,[M+H]+,20.0,test,CC(C)NCC(O)COc1cccc2ccccc12 +520367,CC(C)NCC(O)COc1cccc2ccccc12,260.1645,[M+H]+,30.0,test,CC(C)NCC(O)COc1cccc2ccccc12 +520368,CC(C)NCC(O)COc1cccc2ccccc12,260.1645,[M+H]+,60.0,test,CC(C)NCC(O)COc1cccc2ccccc12 +520369,CC(C)NCC(O)COc1cccc2ccccc12,260.1645,[M+H]+,15.0,test,CC(C)NCC(O)COc1cccc2ccccc12 +520370,CC(C)NCC(O)COc1cccc2ccccc12,260.1645,[M+H]+,20.0,test,CC(C)NCC(O)COc1cccc2ccccc12 +520371,CC(C)NCC(O)COc1cccc2ccccc12,260.1645,[M+H]+,60.0,test,CC(C)NCC(O)COc1cccc2ccccc12 +520372,CC(C)NCC(O)COc1cccc2ccccc12,260.1645,[M+H]+,20.0,test,CC(C)NCC(O)COc1cccc2ccccc12 +520373,CC(C)NCC(O)COc1cccc2ccccc12,260.1645,[M+H]+,20.0,test,CC(C)NCC(O)COc1cccc2ccccc12 +520374,CC(C)NCC(O)COc1cccc2ccccc12,260.1645,[M+H]+,20.0,test,CC(C)NCC(O)COc1cccc2ccccc12 +520375,CC(C)NCC(O)COc1cccc2ccccc12,260.1645,[M+H]+,60.0,test,CC(C)NCC(O)COc1cccc2ccccc12 +520376,CC(C)NCC(O)COc1cccc2ccccc12,260.1645,[M+H]+,30.0,test,CC(C)NCC(O)COc1cccc2ccccc12 +520377,CC(C)NCC(O)COc1cccc2ccccc12,260.1645,[M+H]+,20.0,test,CC(C)NCC(O)COc1cccc2ccccc12 +520378,CC(C)NCC(O)COc1cccc2ccccc12,260.1645,[M+H]+,60.0,test,CC(C)NCC(O)COc1cccc2ccccc12 +520379,CC(C)NCC(O)COc1cccc2ccccc12,260.1645,[M+H]+,30.0,test,CC(C)NCC(O)COc1cccc2ccccc12 +520380,CC(C)NCC(O)COc1cccc2ccccc12,260.1645,[M+H]+,20.0,test,CC(C)NCC(O)COc1cccc2ccccc12 +520381,CC(C)NC[C@@H](O)COc1cccc2ccccc12,260.1645,[M+H]+,20.0,test,CC(C)NC[C@@H](O)COc1cccc2ccccc12 +520382,CC(C)NC[C@@H](O)COc1cccc2ccccc12,260.1645,[M+H]+,20.0,test,CC(C)NC[C@@H](O)COc1cccc2ccccc12 +520383,CC(C)NC[C@@H](O)COc1cccc2ccccc12,260.1645,[M+H]+,60.0,test,CC(C)NC[C@@H](O)COc1cccc2ccccc12 +520384,CC(C)NC[C@@H](O)COc1cccc2ccccc12,260.1645,[M+H]+,30.0,test,CC(C)NC[C@@H](O)COc1cccc2ccccc12 +520385,CC(C)NC[C@@H](O)COc1cccc2ccccc12,260.1645,[M+H]+,20.0,test,CC(C)NC[C@@H](O)COc1cccc2ccccc12 +520386,CC(C)NC[C@@H](O)COc1cccc2ccccc12,260.1645,[M+H]+,60.0,test,CC(C)NC[C@@H](O)COc1cccc2ccccc12 +520387,CC(C)NC[C@@H](O)COc1cccc2ccccc12,260.1645,[M+H]+,30.0,test,CC(C)NC[C@@H](O)COc1cccc2ccccc12 +520388,CC(C)NC[C@@H](O)COc1cccc2ccccc12,260.1645,[M+H]+,20.0,test,CC(C)NC[C@@H](O)COc1cccc2ccccc12 +520389,CCC(=O)NCC[C@@H]1CCc2c1c1c(cc2)OCC1,260.1645,[M+H]+,20.0,test,CCC(=O)NCC[C@@H]1CCc2ccc3c(c21)CCO3 +520390,CCC(=O)NCC[C@@H]1CCc2c1c1c(cc2)OCC1,260.1645,[M+H]+,20.0,test,CCC(=O)NCC[C@@H]1CCc2ccc3c(c21)CCO3 +520391,CCC(=O)NCC[C@@H]1CCc2c1c1c(cc2)OCC1,260.1645,[M+H]+,60.0,test,CCC(=O)NCC[C@@H]1CCc2ccc3c(c21)CCO3 +520392,CCC(=O)NCC[C@@H]1CCc2c1c1c(cc2)OCC1,260.1645,[M+H]+,30.0,test,CCC(=O)NCC[C@@H]1CCc2ccc3c(c21)CCO3 +520393,CCC(=O)NCC[C@@H]1CCc2c1c1c(cc2)OCC1,260.1645,[M+H]+,20.0,test,CCC(=O)NCC[C@@H]1CCc2ccc3c(c21)CCO3 +520394,CCC(=O)NCC[C@@H]1CCc2c1c1c(cc2)OCC1,260.1645,[M+H]+,60.0,test,CCC(=O)NCC[C@@H]1CCc2ccc3c(c21)CCO3 +520395,CCC(=O)NCC[C@@H]1CCc2c1c1c(cc2)OCC1,260.1645,[M+H]+,30.0,test,CCC(=O)NCC[C@@H]1CCc2ccc3c(c21)CCO3 +520396,CCC(=O)NCC[C@@H]1CCc2c1c1c(cc2)OCC1,260.1645,[M+H]+,20.0,test,CCC(=O)NCC[C@@H]1CCc2ccc3c(c21)CCO3 +520397,c1ccc(CN2CC3CCC(C2)C32OCCO2)cc1,260.1645,[M+H]+,20.0,test,c1ccc(CN2CC3CCC(C2)C32OCCO2)cc1 +520398,c1ccc(CN2CC3CCC(C2)C32OCCO2)cc1,260.1645,[M+H]+,20.0,test,c1ccc(CN2CC3CCC(C2)C32OCCO2)cc1 +520399,c1ccc(CN2CC3CCC(C2)C32OCCO2)cc1,260.1645,[M+H]+,45.0,test,c1ccc(CN2CC3CCC(C2)C32OCCO2)cc1 +520400,c1ccc(CN2CC3CCC(C2)C32OCCO2)cc1,260.1645,[M+H]+,60.0,test,c1ccc(CN2CC3CCC(C2)C32OCCO2)cc1 +520401,c1ccc(CN2CC3CCC(C2)C32OCCO2)cc1,260.1645,[M+H]+,20.0,test,c1ccc(CN2CC3CCC(C2)C32OCCO2)cc1 +520402,c1ccc(CN2CC3CCC(C2)C32OCCO2)cc1,260.1645,[M+H]+,60.0,test,c1ccc(CN2CC3CCC(C2)C32OCCO2)cc1 +520403,c1ccc(CN2CC3CCC(C2)C32OCCO2)cc1,260.1645,[M+H]+,45.0,test,c1ccc(CN2CC3CCC(C2)C32OCCO2)cc1 +520404,c1ccc(CN2CC3CCC(C2)C32OCCO2)cc1,260.1645,[M+H]+,20.0,test,c1ccc(CN2CC3CCC(C2)C32OCCO2)cc1 +520405,CCC(=O)NCCC1CCc2ccc3c(c21)CCO3,260.1645,[M+H]+,20.0,test,CCC(=O)NCCC1CCc2ccc3c(c21)CCO3 +520406,CCC(=O)NCCC1CCc2ccc3c(c21)CCO3,260.1645,[M+H]+,20.0,test,CCC(=O)NCCC1CCc2ccc3c(c21)CCO3 +520407,CCC(=O)NCCC1CCc2ccc3c(c21)CCO3,260.1645,[M+H]+,60.0,test,CCC(=O)NCCC1CCc2ccc3c(c21)CCO3 +520408,CCC(=O)NCCC1CCc2ccc3c(c21)CCO3,260.1645,[M+H]+,15.0,test,CCC(=O)NCCC1CCc2ccc3c(c21)CCO3 +520409,CCC(=O)NCCC1CCc2ccc3c(c21)CCO3,260.1645,[M+H]+,20.0,test,CCC(=O)NCCC1CCc2ccc3c(c21)CCO3 +520410,CCCCCCCc1[nH]c2ccccc2c(=O)c1O,258.14995,[M-H]-,20.0,test,CCCCCCCc1[nH]c2ccccc2c(=O)c1O +520411,CCCCCCCc1[nH]c2ccccc2c(=O)c1O,258.14995,[M-H]-,20.0,test,CCCCCCCc1[nH]c2ccccc2c(=O)c1O +520412,CCCCCCCc1[nH]c2ccccc2c(=O)c1O,258.14995,[M-H]-,60.0,test,CCCCCCCc1[nH]c2ccccc2c(=O)c1O +520413,CCCCCCCc1[nH]c2ccccc2c(=O)c1O,258.14995,[M-H]-,20.0,test,CCCCCCCc1[nH]c2ccccc2c(=O)c1O +520414,CCCCCCCc1[nH]c2ccccc2c(=O)c1O,258.14995,[M-H]-,20.0,test,CCCCCCCc1[nH]c2ccccc2c(=O)c1O +520415,CCCCCCCc1[nH]c2ccccc2c(=O)c1O,258.14995,[M-H]-,60.0,test,CCCCCCCc1[nH]c2ccccc2c(=O)c1O +520416,CCCCCCCc1[nH]c2ccccc2c(=O)c1O,260.1645,[M+H]+,20.0,test,CCCCCCCc1[nH]c2ccccc2c(=O)c1O +520417,CCCCCCCc1[nH]c2ccccc2c(=O)c1O,260.1645,[M+H]+,20.0,test,CCCCCCCc1[nH]c2ccccc2c(=O)c1O +520418,CCCCCCCc1[nH]c2ccccc2c(=O)c1O,260.1645,[M+H]+,60.0,test,CCCCCCCc1[nH]c2ccccc2c(=O)c1O +520419,CCCCCCCc1[nH]c2ccccc2c(=O)c1O,260.1645,[M+H]+,20.0,test,CCCCCCCc1[nH]c2ccccc2c(=O)c1O +520420,CCCCCCCc1[nH]c2ccccc2c(=O)c1O,260.1645,[M+H]+,60.0,test,CCCCCCCc1[nH]c2ccccc2c(=O)c1O +520421,CCCCCCCc1[nH]c2ccccc2c(=O)c1O,260.1645,[M+H]+,20.0,test,CCCCCCCc1[nH]c2ccccc2c(=O)c1O +520422,CS(=O)(=O)CCc1ccc(NC(=O)C2(C(=O)O)CCCC2)cc1,338.10677,[M-H]-,20.0,test,CS(=O)(=O)CCc1ccc(NC(=O)C2(C(=O)O)CCCC2)cc1 +520423,CS(=O)(=O)CCc1ccc(NC(=O)C2(C(=O)O)CCCC2)cc1,338.10677,[M-H]-,20.0,test,CS(=O)(=O)CCc1ccc(NC(=O)C2(C(=O)O)CCCC2)cc1 +520424,CS(=O)(=O)CCc1ccc(NC(=O)C2(C(=O)O)CCCC2)cc1,338.10677,[M-H]-,60.0,test,CS(=O)(=O)CCc1ccc(NC(=O)C2(C(=O)O)CCCC2)cc1 +520425,CS(=O)(=O)CCc1ccc(NC(=O)C2(C(=O)O)CCCC2)cc1,338.10677,[M-H]-,15.0,test,CS(=O)(=O)CCc1ccc(NC(=O)C2(C(=O)O)CCCC2)cc1 +520426,CS(=O)(=O)CCc1ccc(NC(=O)C2(C(=O)O)CCCC2)cc1,338.10677,[M-H]-,20.0,test,CS(=O)(=O)CCc1ccc(NC(=O)C2(C(=O)O)CCCC2)cc1 +520427,CC1C(C(=O)O)CCN1S(=O)(=O)c1cc2c(cc1)OC(C)(C)C2,338.10677,[M-H]-,20.0,test,CC1C(C(=O)O)CCN1S(=O)(=O)c1ccc2c(c1)CC(C)(C)O2 +520428,CC1C(C(=O)O)CCN1S(=O)(=O)c1cc2c(cc1)OC(C)(C)C2,338.10677,[M-H]-,20.0,test,CC1C(C(=O)O)CCN1S(=O)(=O)c1ccc2c(c1)CC(C)(C)O2 +520429,CC1C(C(=O)O)CCN1S(=O)(=O)c1cc2c(cc1)OC(C)(C)C2,338.10677,[M-H]-,60.0,test,CC1C(C(=O)O)CCN1S(=O)(=O)c1ccc2c(c1)CC(C)(C)O2 +520430,CC1C(C(=O)O)CCN1S(=O)(=O)c1cc2c(cc1)OC(C)(C)C2,338.10677,[M-H]-,30.0,test,CC1C(C(=O)O)CCN1S(=O)(=O)c1ccc2c(c1)CC(C)(C)O2 +520431,CC1C(C(=O)O)CCN1S(=O)(=O)c1cc2c(cc1)OC(C)(C)C2,338.10677,[M-H]-,20.0,test,CC1C(C(=O)O)CCN1S(=O)(=O)c1ccc2c(c1)CC(C)(C)O2 +520432,CC1C(C(=O)O)CCN1S(=O)(=O)c1cc2c(cc1)OC(C)(C)C2,338.10677,[M-H]-,60.0,test,CC1C(C(=O)O)CCN1S(=O)(=O)c1ccc2c(c1)CC(C)(C)O2 +520433,CC1C(C(=O)O)CCN1S(=O)(=O)c1cc2c(cc1)OC(C)(C)C2,338.10677,[M-H]-,30.0,test,CC1C(C(=O)O)CCN1S(=O)(=O)c1ccc2c(c1)CC(C)(C)O2 +520434,CC1C(C(=O)O)CCN1S(=O)(=O)c1cc2c(cc1)OC(C)(C)C2,338.10677,[M-H]-,20.0,test,CC1C(C(=O)O)CCN1S(=O)(=O)c1ccc2c(c1)CC(C)(C)O2 +520435,CC1C(C(=O)O)CCN1S(=O)(=O)c1cc2c(cc1)OC(C)(C)C2,340.12132,[M+H]+,20.0,test,CC1C(C(=O)O)CCN1S(=O)(=O)c1ccc2c(c1)CC(C)(C)O2 +520436,CC1C(C(=O)O)CCN1S(=O)(=O)c1cc2c(cc1)OC(C)(C)C2,340.12132,[M+H]+,20.0,test,CC1C(C(=O)O)CCN1S(=O)(=O)c1ccc2c(c1)CC(C)(C)O2 +520437,CC1C(C(=O)O)CCN1S(=O)(=O)c1cc2c(cc1)OC(C)(C)C2,340.12132,[M+H]+,60.0,test,CC1C(C(=O)O)CCN1S(=O)(=O)c1ccc2c(c1)CC(C)(C)O2 +520438,CC1C(C(=O)O)CCN1S(=O)(=O)c1cc2c(cc1)OC(C)(C)C2,340.12132,[M+H]+,30.0,test,CC1C(C(=O)O)CCN1S(=O)(=O)c1ccc2c(c1)CC(C)(C)O2 +520439,CC1C(C(=O)O)CCN1S(=O)(=O)c1cc2c(cc1)OC(C)(C)C2,340.12132,[M+H]+,20.0,test,CC1C(C(=O)O)CCN1S(=O)(=O)c1ccc2c(c1)CC(C)(C)O2 +520440,CS(=O)(=O)CCc1ccc(NC(=O)C2(C(=O)O)CCCC2)cc1,340.12132,[M+H]+,20.0,test,CS(=O)(=O)CCc1ccc(NC(=O)C2(C(=O)O)CCCC2)cc1 +520441,CS(=O)(=O)CCc1ccc(NC(=O)C2(C(=O)O)CCCC2)cc1,340.12132,[M+H]+,20.0,test,CS(=O)(=O)CCc1ccc(NC(=O)C2(C(=O)O)CCCC2)cc1 +520442,CS(=O)(=O)CCc1ccc(NC(=O)C2(C(=O)O)CCCC2)cc1,340.12132,[M+H]+,60.0,test,CS(=O)(=O)CCc1ccc(NC(=O)C2(C(=O)O)CCCC2)cc1 +520443,CS(=O)(=O)CCc1ccc(NC(=O)C2(C(=O)O)CCCC2)cc1,340.12132,[M+H]+,15.0,test,CS(=O)(=O)CCc1ccc(NC(=O)C2(C(=O)O)CCCC2)cc1 +520444,CS(=O)(=O)CCc1ccc(NC(=O)C2(C(=O)O)CCCC2)cc1,340.12132,[M+H]+,20.0,test,CS(=O)(=O)CCc1ccc(NC(=O)C2(C(=O)O)CCCC2)cc1 +520445,CCOC(=O)CC(=O)N1CCSC1COc1ccccc1OC,340.12132,[M+H]+,20.0,test,CCOC(=O)CC(=O)N1CCSC1COc1ccccc1OC +520446,CCOC(=O)CC(=O)N1CCSC1COc1ccccc1OC,340.12132,[M+H]+,20.0,test,CCOC(=O)CC(=O)N1CCSC1COc1ccccc1OC +520447,CCOC(=O)CC(=O)N1CCSC1COc1ccccc1OC,340.12132,[M+H]+,60.0,test,CCOC(=O)CC(=O)N1CCSC1COc1ccccc1OC +520448,CCOC(=O)CC(=O)N1CCSC1COc1ccccc1OC,340.12132,[M+H]+,15.0,test,CCOC(=O)CC(=O)N1CCSC1COc1ccccc1OC +520449,CCOC(=O)CC(=O)N1CCSC1COc1ccccc1OC,340.12132,[M+H]+,20.0,test,CCOC(=O)CC(=O)N1CCSC1COc1ccccc1OC +520450,CCOC(=O)CC(=O)N1CCSC1COc1ccccc1OC,340.12132,[M+H]+,60.0,test,CCOC(=O)CC(=O)N1CCSC1COc1ccccc1OC +520451,CCOC(=O)CC(=O)N1CCSC1COc1ccccc1OC,340.12132,[M+H]+,15.0,test,CCOC(=O)CC(=O)N1CCSC1COc1ccccc1OC +520452,CCOC(=O)CC(=O)N1CCSC1COc1ccccc1OC,340.12132,[M+H]+,20.0,test,CCOC(=O)CC(=O)N1CCSC1COc1ccccc1OC +520453,CCOC(=O)CC(=O)N1CCSC1COc1ccccc1OC,362.10326,[M+Na]+,20.0,test,CCOC(=O)CC(=O)N1CCSC1COc1ccccc1OC +520454,CCOC(=O)CC(=O)N1CCSC1COc1ccccc1OC,362.10326,[M+Na]+,20.0,test,CCOC(=O)CC(=O)N1CCSC1COc1ccccc1OC +520455,CCOC(=O)CC(=O)N1CCSC1COc1ccccc1OC,362.10326,[M+Na]+,20.0,test,CCOC(=O)CC(=O)N1CCSC1COc1ccccc1OC +520456,CC(C)CN(C(=O)c1cc2c(cc1)OCO2)C1CCS(=O)(=O)C1,340.12132,[M+H]+,20.0,test,CC(C)CN(C(=O)c1ccc2c(c1)OCO2)C1CCS(=O)(=O)C1 +520457,CC(C)CN(C(=O)c1cc2c(cc1)OCO2)C1CCS(=O)(=O)C1,340.12132,[M+H]+,20.0,test,CC(C)CN(C(=O)c1ccc2c(c1)OCO2)C1CCS(=O)(=O)C1 +520458,CC(C)CN(C(=O)c1cc2c(cc1)OCO2)C1CCS(=O)(=O)C1,340.12132,[M+H]+,60.0,test,CC(C)CN(C(=O)c1ccc2c(c1)OCO2)C1CCS(=O)(=O)C1 +520459,CC(C)CN(C(=O)c1cc2c(cc1)OCO2)C1CCS(=O)(=O)C1,340.12132,[M+H]+,15.0,test,CC(C)CN(C(=O)c1ccc2c(c1)OCO2)C1CCS(=O)(=O)C1 +520460,CC(C)CN(C(=O)c1cc2c(cc1)OCO2)C1CCS(=O)(=O)C1,340.12132,[M+H]+,20.0,test,CC(C)CN(C(=O)c1ccc2c(c1)OCO2)C1CCS(=O)(=O)C1 +520461,COc1cc(C)c(C)cc1S(=O)(=O)NCCC(O)c1ccco1,338.10677,[M-H]-,20.0,test,COc1cc(C)c(C)cc1S(=O)(=O)NCCC(O)c1ccco1 +520462,COc1cc(C)c(C)cc1S(=O)(=O)NCCC(O)c1ccco1,338.10677,[M-H]-,20.0,test,COc1cc(C)c(C)cc1S(=O)(=O)NCCC(O)c1ccco1 +520463,COc1cc(C)c(C)cc1S(=O)(=O)NCCC(O)c1ccco1,338.10677,[M-H]-,45.0,test,COc1cc(C)c(C)cc1S(=O)(=O)NCCC(O)c1ccco1 +520464,COc1cc(C)c(C)cc1S(=O)(=O)NCCC(O)c1ccco1,338.10677,[M-H]-,60.0,test,COc1cc(C)c(C)cc1S(=O)(=O)NCCC(O)c1ccco1 +520465,COc1cc(C)c(C)cc1S(=O)(=O)NCCC(O)c1ccco1,338.10677,[M-H]-,20.0,test,COc1cc(C)c(C)cc1S(=O)(=O)NCCC(O)c1ccco1 +520466,COC(=O)c1c(NC(=O)CCCC(=O)O)sc2c1CCCCC2,338.10677,[M-H]-,20.0,test,COC(=O)c1c(NC(=O)CCCC(=O)O)sc2c1CCCCC2 +520467,COC(=O)c1c(NC(=O)CCCC(=O)O)sc2c1CCCCC2,338.10677,[M-H]-,20.0,test,COC(=O)c1c(NC(=O)CCCC(=O)O)sc2c1CCCCC2 +520468,COC(=O)c1c(NC(=O)CCCC(=O)O)sc2c1CCCCC2,338.10677,[M-H]-,60.0,test,COC(=O)c1c(NC(=O)CCCC(=O)O)sc2c1CCCCC2 +520469,COC(=O)c1c(NC(=O)CCCC(=O)O)sc2c1CCCCC2,338.10677,[M-H]-,30.0,test,COC(=O)c1c(NC(=O)CCCC(=O)O)sc2c1CCCCC2 +520470,COC(=O)c1c(NC(=O)CCCC(=O)O)sc2c1CCCCC2,338.10677,[M-H]-,20.0,test,COC(=O)c1c(NC(=O)CCCC(=O)O)sc2c1CCCCC2 +520471,COC(=O)c1c(NC(=O)CCCC(=O)O)sc2c1CCCCC2,338.10677,[M-H]-,30.0,test,COC(=O)c1c(NC(=O)CCCC(=O)O)sc2c1CCCCC2 +520472,COC(=O)c1c(NC(=O)CCCC(=O)O)sc2c1CCCCC2,338.10677,[M-H]-,20.0,test,COC(=O)c1c(NC(=O)CCCC(=O)O)sc2c1CCCCC2 +520473,COC(=O)c1c(NC(=O)CCCC(=O)O)sc2c1CCCCC2,338.10677,[M-H]-,60.0,test,COC(=O)c1c(NC(=O)CCCC(=O)O)sc2c1CCCCC2 +520474,CC(C)CN(C(=O)c1ccc2c(c1)OCO2)C1CCS(=O)(=O)C1,340.12132,[M+H]+,20.0,test,CC(C)CN(C(=O)c1ccc2c(c1)OCO2)C1CCS(=O)(=O)C1 +520475,CC(C)CN(C(=O)c1ccc2c(c1)OCO2)C1CCS(=O)(=O)C1,340.12132,[M+H]+,20.0,test,CC(C)CN(C(=O)c1ccc2c(c1)OCO2)C1CCS(=O)(=O)C1 +520476,CC(C)CN(C(=O)c1ccc2c(c1)OCO2)C1CCS(=O)(=O)C1,340.12132,[M+H]+,60.0,test,CC(C)CN(C(=O)c1ccc2c(c1)OCO2)C1CCS(=O)(=O)C1 +520477,CC(C)CN(C(=O)c1ccc2c(c1)OCO2)C1CCS(=O)(=O)C1,340.12132,[M+H]+,15.0,test,CC(C)CN(C(=O)c1ccc2c(c1)OCO2)C1CCS(=O)(=O)C1 +520478,CC(C)CN(C(=O)c1ccc2c(c1)OCO2)C1CCS(=O)(=O)C1,340.12132,[M+H]+,20.0,test,CC(C)CN(C(=O)c1ccc2c(c1)OCO2)C1CCS(=O)(=O)C1 +520479,COc1cc(C)c(C)cc1S(=O)(=O)NCC(C)(O)c1ccco1,322.11076,[M+H-H2O]+,20.0,test,COc1cc(C)c(C)cc1S(=O)(=O)NCC(C)(O)c1ccco1 +520480,COc1cc(C)c(C)cc1S(=O)(=O)NCC(C)(O)c1ccco1,322.11076,[M+H-H2O]+,20.0,test,COc1cc(C)c(C)cc1S(=O)(=O)NCC(C)(O)c1ccco1 +520481,COc1cc(C)c(C)cc1S(=O)(=O)NCC(C)(O)c1ccco1,322.11076,[M+H-H2O]+,60.0,test,COc1cc(C)c(C)cc1S(=O)(=O)NCC(C)(O)c1ccco1 +520482,COc1cc(C)c(C)cc1S(=O)(=O)NCC(C)(O)c1ccco1,322.11076,[M+H-H2O]+,15.0,test,COc1cc(C)c(C)cc1S(=O)(=O)NCC(C)(O)c1ccco1 +520483,COc1cc(C)c(C)cc1S(=O)(=O)NCC(C)(O)c1ccco1,322.11076,[M+H-H2O]+,20.0,test,COc1cc(C)c(C)cc1S(=O)(=O)NCC(C)(O)c1ccco1 +520484,COC(=O)c1c(NC(=O)CCCC(=O)O)sc2c1CCCCC2,340.12132,[M+H]+,20.0,test,COC(=O)c1c(NC(=O)CCCC(=O)O)sc2c1CCCCC2 +520485,COC(=O)c1c(NC(=O)CCCC(=O)O)sc2c1CCCCC2,340.12132,[M+H]+,20.0,test,COC(=O)c1c(NC(=O)CCCC(=O)O)sc2c1CCCCC2 +520486,COC(=O)c1c(NC(=O)CCCC(=O)O)sc2c1CCCCC2,340.12132,[M+H]+,60.0,test,COC(=O)c1c(NC(=O)CCCC(=O)O)sc2c1CCCCC2 +520487,COC(=O)c1c(NC(=O)CCCC(=O)O)sc2c1CCCCC2,340.12132,[M+H]+,15.0,test,COC(=O)c1c(NC(=O)CCCC(=O)O)sc2c1CCCCC2 +520488,COC(=O)c1c(NC(=O)CCCC(=O)O)sc2c1CCCCC2,340.12132,[M+H]+,20.0,test,COC(=O)c1c(NC(=O)CCCC(=O)O)sc2c1CCCCC2 +520489,CC(C)(C)C(O)(CCc1ccc(Cl)cc1)Cn1cncn1,352.14334,[M+FA]-,20.0,test,CC(C)(C)C(O)(CCc1ccc(Cl)cc1)Cn1cncn1 +520490,CC(C)(C)C(O)(CCc1ccc(Cl)cc1)Cn1cncn1,352.14334,[M+FA]-,60.0,test,CC(C)(C)C(O)(CCc1ccc(Cl)cc1)Cn1cncn1 +520491,CC(C)(C)C(O)(CCc1ccc(Cl)cc1)Cn1cncn1,352.14334,[M+FA]-,15.0,test,CC(C)(C)C(O)(CCc1ccc(Cl)cc1)Cn1cncn1 +520492,CC(C)(C)C(O)(CCc1ccc(Cl)cc1)Cn1cncn1,352.14334,[M+FA]-,20.0,test,CC(C)(C)C(O)(CCc1ccc(Cl)cc1)Cn1cncn1 +520493,CC(C)(C)C(O)(CCc1ccc(Cl)cc1)Cn1cncn1,308.15242,[M+H]+,20.0,test,CC(C)(C)C(O)(CCc1ccc(Cl)cc1)Cn1cncn1 +520494,CC(C)(C)C(O)(CCc1ccc(Cl)cc1)Cn1cncn1,308.15242,[M+H]+,20.0,test,CC(C)(C)C(O)(CCc1ccc(Cl)cc1)Cn1cncn1 +520495,CC(C)(C)C(O)(CCc1ccc(Cl)cc1)Cn1cncn1,308.15242,[M+H]+,60.0,test,CC(C)(C)C(O)(CCc1ccc(Cl)cc1)Cn1cncn1 +520496,CC(C)(C)C(O)(CCc1ccc(Cl)cc1)Cn1cncn1,308.15242,[M+H]+,30.0,test,CC(C)(C)C(O)(CCc1ccc(Cl)cc1)Cn1cncn1 +520497,CC(C)(C)C(O)(CCc1ccc(Cl)cc1)Cn1cncn1,308.15242,[M+H]+,20.0,test,CC(C)(C)C(O)(CCc1ccc(Cl)cc1)Cn1cncn1 +520498,O=C(NCCN1CCN(c2ccc(Cl)cc2)CC1)C1CC1,308.15242,[M+H]+,20.0,test,O=C(NCCN1CCN(c2ccc(Cl)cc2)CC1)C1CC1 +520499,O=C(NCCN1CCN(c2ccc(Cl)cc2)CC1)C1CC1,308.15242,[M+H]+,20.0,test,O=C(NCCN1CCN(c2ccc(Cl)cc2)CC1)C1CC1 +520500,O=C(NCCN1CCN(c2ccc(Cl)cc2)CC1)C1CC1,308.15242,[M+H]+,30.0,test,O=C(NCCN1CCN(c2ccc(Cl)cc2)CC1)C1CC1 +520501,O=C(NCCN1CCN(c2ccc(Cl)cc2)CC1)C1CC1,308.15242,[M+H]+,60.0,test,O=C(NCCN1CCN(c2ccc(Cl)cc2)CC1)C1CC1 +520502,O=C(NCCN1CCN(c2ccc(Cl)cc2)CC1)C1CC1,308.15242,[M+H]+,15.0,test,O=C(NCCN1CCN(c2ccc(Cl)cc2)CC1)C1CC1 +520503,O=C(NCCN1CCN(c2ccc(Cl)cc2)CC1)C1CC1,308.15242,[M+H]+,20.0,test,O=C(NCCN1CCN(c2ccc(Cl)cc2)CC1)C1CC1 +520504,O=C(NCCN1CCN(c2ccc(Cl)cc2)CC1)C1CC1,308.15242,[M+H]+,60.0,test,O=C(NCCN1CCN(c2ccc(Cl)cc2)CC1)C1CC1 +520505,O=C(NCCN1CCN(c2ccc(Cl)cc2)CC1)C1CC1,308.15242,[M+H]+,20.0,test,O=C(NCCN1CCN(c2ccc(Cl)cc2)CC1)C1CC1 +520506,Cc1ccc(Cl)cc1N1CCN(C(=O)N2CCCC2)CC1,308.15242,[M+H]+,20.0,test,Cc1ccc(Cl)cc1N1CCN(C(=O)N2CCCC2)CC1 +520507,Cc1ccc(Cl)cc1N1CCN(C(=O)N2CCCC2)CC1,308.15242,[M+H]+,20.0,test,Cc1ccc(Cl)cc1N1CCN(C(=O)N2CCCC2)CC1 +520508,Cc1ccc(Cl)cc1N1CCN(C(=O)N2CCCC2)CC1,308.15242,[M+H]+,60.0,test,Cc1ccc(Cl)cc1N1CCN(C(=O)N2CCCC2)CC1 +520509,Cc1ccc(Cl)cc1N1CCN(C(=O)N2CCCC2)CC1,308.15242,[M+H]+,30.0,test,Cc1ccc(Cl)cc1N1CCN(C(=O)N2CCCC2)CC1 +520510,Cc1ccc(Cl)cc1N1CCN(C(=O)N2CCCC2)CC1,308.15242,[M+H]+,20.0,test,Cc1ccc(Cl)cc1N1CCN(C(=O)N2CCCC2)CC1 +520511,Cc1ccc(Cl)cc1N1CCN(C(=O)N2CCCC2)CC1,308.15242,[M+H]+,30.0,test,Cc1ccc(Cl)cc1N1CCN(C(=O)N2CCCC2)CC1 +520512,Cc1ccc(Cl)cc1N1CCN(C(=O)N2CCCC2)CC1,308.15242,[M+H]+,20.0,test,Cc1ccc(Cl)cc1N1CCN(C(=O)N2CCCC2)CC1 +520513,Cc1ccc(Cl)cc1N1CCN(C(=O)N2CCCC2)CC1,308.15242,[M+H]+,60.0,test,Cc1ccc(Cl)cc1N1CCN(C(=O)N2CCCC2)CC1 +520514,CC(CCCNCCO)Nc1ccnc2cc(Cl)ccc12,306.13786,[M-H]-,20.0,test,CC(CCCNCCO)Nc1ccnc2cc(Cl)ccc12 +520515,CC(CCCNCCO)Nc1ccnc2cc(Cl)ccc12,306.13786,[M-H]-,20.0,test,CC(CCCNCCO)Nc1ccnc2cc(Cl)ccc12 +520516,CC(CCCNCCO)Nc1ccnc2cc(Cl)ccc12,306.13786,[M-H]-,45.0,test,CC(CCCNCCO)Nc1ccnc2cc(Cl)ccc12 +520517,CC(CCCNCCO)Nc1ccnc2cc(Cl)ccc12,306.13786,[M-H]-,60.0,test,CC(CCCNCCO)Nc1ccnc2cc(Cl)ccc12 +520518,CC(CCCNCCO)Nc1ccnc2cc(Cl)ccc12,306.13786,[M-H]-,20.0,test,CC(CCCNCCO)Nc1ccnc2cc(Cl)ccc12 +520519,CC(CCCNCCO)Nc1ccnc2cc(Cl)ccc12,352.14334,[M+FA]-,20.0,test,CC(CCCNCCO)Nc1ccnc2cc(Cl)ccc12 +520520,CC(CCCNCCO)Nc1ccnc2cc(Cl)ccc12,352.14334,[M+FA]-,20.0,test,CC(CCCNCCO)Nc1ccnc2cc(Cl)ccc12 +520521,CC(CCCNCCO)Nc1ccnc2cc(Cl)ccc12,352.14334,[M+FA]-,60.0,test,CC(CCCNCCO)Nc1ccnc2cc(Cl)ccc12 +520522,CC(CCCNCCO)Nc1ccnc2cc(Cl)ccc12,352.14334,[M+FA]-,15.0,test,CC(CCCNCCO)Nc1ccnc2cc(Cl)ccc12 +520523,CC(CCCNCCO)Nc1ccnc2cc(Cl)ccc12,352.14334,[M+FA]-,20.0,test,CC(CCCNCCO)Nc1ccnc2cc(Cl)ccc12 +520524,CC(CCCNCCO)Nc1ccnc2cc(Cl)ccc12,308.15242,[M+H]+,20.0,test,CC(CCCNCCO)Nc1ccnc2cc(Cl)ccc12 +520525,CC(CCCNCCO)Nc1ccnc2cc(Cl)ccc12,308.15242,[M+H]+,20.0,test,CC(CCCNCCO)Nc1ccnc2cc(Cl)ccc12 +520526,CC(CCCNCCO)Nc1ccnc2cc(Cl)ccc12,308.15242,[M+H]+,30.0,test,CC(CCCNCCO)Nc1ccnc2cc(Cl)ccc12 +520527,CC(CCCNCCO)Nc1ccnc2cc(Cl)ccc12,308.15242,[M+H]+,60.0,test,CC(CCCNCCO)Nc1ccnc2cc(Cl)ccc12 +520528,CC(CCCNCCO)Nc1ccnc2cc(Cl)ccc12,308.15242,[M+H]+,20.0,test,CC(CCCNCCO)Nc1ccnc2cc(Cl)ccc12 +520529,CC(CCCNCCO)Nc1ccnc2cc(Cl)ccc12,308.15242,[M+H]+,45.0,test,CC(CCCNCCO)Nc1ccnc2cc(Cl)ccc12 +520530,CC(CCCNCCO)Nc1ccnc2cc(Cl)ccc12,308.15242,[M+H]+,20.0,test,CC(CCCNCCO)Nc1ccnc2cc(Cl)ccc12 +520531,CC(CCCNCCO)Nc1ccnc2cc(Cl)ccc12,308.15242,[M+H]+,60.0,test,CC(CCCNCCO)Nc1ccnc2cc(Cl)ccc12 +520532,CNS(=O)(=O)C1CCN(Cc2nnc(-c3ccc(Cl)cc3)n2C)CC1,382.111,[M-H]-,20.0,test,CNS(=O)(=O)C1CCN(Cc2nnc(-c3ccc(Cl)cc3)n2C)CC1 +520533,CNS(=O)(=O)C1CCN(Cc2nnc(-c3ccc(Cl)cc3)n2C)CC1,382.111,[M-H]-,20.0,test,CNS(=O)(=O)C1CCN(Cc2nnc(-c3ccc(Cl)cc3)n2C)CC1 +520534,CNS(=O)(=O)C1CCN(Cc2nnc(-c3ccc(Cl)cc3)n2C)CC1,382.111,[M-H]-,60.0,test,CNS(=O)(=O)C1CCN(Cc2nnc(-c3ccc(Cl)cc3)n2C)CC1 +520535,CNS(=O)(=O)C1CCN(Cc2nnc(-c3ccc(Cl)cc3)n2C)CC1,382.111,[M-H]-,30.0,test,CNS(=O)(=O)C1CCN(Cc2nnc(-c3ccc(Cl)cc3)n2C)CC1 +520536,CNS(=O)(=O)C1CCN(Cc2nnc(-c3ccc(Cl)cc3)n2C)CC1,382.111,[M-H]-,20.0,test,CNS(=O)(=O)C1CCN(Cc2nnc(-c3ccc(Cl)cc3)n2C)CC1 +520537,CNS(=O)(=O)C1CCN(Cc2nnc(-c3ccc(Cl)cc3)n2C)CC1,418.08767,[M+Cl]-,20.0,test,CNS(=O)(=O)C1CCN(Cc2nnc(-c3ccc(Cl)cc3)n2C)CC1 +520538,CNS(=O)(=O)C1CCN(Cc2nnc(-c3ccc(Cl)cc3)n2C)CC1,418.08767,[M+Cl]-,60.0,test,CNS(=O)(=O)C1CCN(Cc2nnc(-c3ccc(Cl)cc3)n2C)CC1 +520539,CNS(=O)(=O)C1CCN(Cc2nnc(-c3ccc(Cl)cc3)n2C)CC1,418.08767,[M+Cl]-,15.0,test,CNS(=O)(=O)C1CCN(Cc2nnc(-c3ccc(Cl)cc3)n2C)CC1 +520540,CNS(=O)(=O)C1CCN(Cc2nnc(-c3ccc(Cl)cc3)n2C)CC1,428.11648,[M+FA]-,20.0,test,CNS(=O)(=O)C1CCN(Cc2nnc(-c3ccc(Cl)cc3)n2C)CC1 +520541,CNS(=O)(=O)C1CCN(Cc2nnc(-c3ccc(Cl)cc3)n2C)CC1,428.11648,[M+FA]-,20.0,test,CNS(=O)(=O)C1CCN(Cc2nnc(-c3ccc(Cl)cc3)n2C)CC1 +520542,CNS(=O)(=O)C1CCN(Cc2nnc(-c3ccc(Cl)cc3)n2C)CC1,428.11648,[M+FA]-,60.0,test,CNS(=O)(=O)C1CCN(Cc2nnc(-c3ccc(Cl)cc3)n2C)CC1 +520543,CNS(=O)(=O)C1CCN(Cc2nnc(-c3ccc(Cl)cc3)n2C)CC1,428.11648,[M+FA]-,15.0,test,CNS(=O)(=O)C1CCN(Cc2nnc(-c3ccc(Cl)cc3)n2C)CC1 +520544,CNS(=O)(=O)C1CCN(Cc2nnc(-c3ccc(Cl)cc3)n2C)CC1,428.11648,[M+FA]-,20.0,test,CNS(=O)(=O)C1CCN(Cc2nnc(-c3ccc(Cl)cc3)n2C)CC1 +520545,CNS(=O)(=O)C1CCN(Cc2nnc(-c3ccc(Cl)cc3)n2C)CC1,384.12555,[M+H]+,30.0,test,CNS(=O)(=O)C1CCN(Cc2nnc(-c3ccc(Cl)cc3)n2C)CC1 +520546,CNS(=O)(=O)C1CCN(Cc2nnc(-c3ccc(Cl)cc3)n2C)CC1,384.12555,[M+H]+,30.0,test,CNS(=O)(=O)C1CCN(Cc2nnc(-c3ccc(Cl)cc3)n2C)CC1 +520547,CNS(=O)(=O)C1CCN(Cc2nnc(-c3ccc(Cl)cc3)n2C)CC1,384.12555,[M+H]+,20.0,test,CNS(=O)(=O)C1CCN(Cc2nnc(-c3ccc(Cl)cc3)n2C)CC1 +520548,CNS(=O)(=O)C1CCN(Cc2nnc(-c3ccc(Cl)cc3)n2C)CC1,384.12555,[M+H]+,60.0,test,CNS(=O)(=O)C1CCN(Cc2nnc(-c3ccc(Cl)cc3)n2C)CC1 +520549,CNS(=O)(=O)C1CCN(Cc2nnc(-c3ccc(Cl)cc3)n2C)CC1,384.12555,[M+H]+,30.0,test,CNS(=O)(=O)C1CCN(Cc2nnc(-c3ccc(Cl)cc3)n2C)CC1 +520550,CNS(=O)(=O)C1CCN(Cc2nnc(-c3ccc(Cl)cc3)n2C)CC1,384.12555,[M+H]+,20.0,test,CNS(=O)(=O)C1CCN(Cc2nnc(-c3ccc(Cl)cc3)n2C)CC1 +520551,CNS(=O)(=O)C1CCN(Cc2nnc(-c3ccc(Cl)cc3)n2C)CC1,384.12555,[M+H]+,60.0,test,CNS(=O)(=O)C1CCN(Cc2nnc(-c3ccc(Cl)cc3)n2C)CC1 +520552,CNS(=O)(=O)C1CCN(Cc2nnc(-c3ccc(Cl)cc3)n2C)CC1,384.12555,[M+H]+,30.0,test,CNS(=O)(=O)C1CCN(Cc2nnc(-c3ccc(Cl)cc3)n2C)CC1 +520553,CC(=O)N1CCC2(CC1)CC2N(Cc1cscc1)C(C)=O,307.14747,[M+H]+,20.0,test,CC(=O)N1CCC2(CC1)CC2N(Cc1ccsc1)C(C)=O +520554,CC(=O)N1CCC2(CC1)CC2N(Cc1cscc1)C(C)=O,307.14747,[M+H]+,20.0,test,CC(=O)N1CCC2(CC1)CC2N(Cc1ccsc1)C(C)=O +520555,CC(=O)N1CCC2(CC1)CC2N(Cc1cscc1)C(C)=O,307.14747,[M+H]+,60.0,test,CC(=O)N1CCC2(CC1)CC2N(Cc1ccsc1)C(C)=O +520556,CC(=O)N1CCC2(CC1)CC2N(Cc1cscc1)C(C)=O,307.14747,[M+H]+,30.0,test,CC(=O)N1CCC2(CC1)CC2N(Cc1ccsc1)C(C)=O +520557,CC(=O)N1CCC2(CC1)CC2N(Cc1cscc1)C(C)=O,307.14747,[M+H]+,20.0,test,CC(=O)N1CCC2(CC1)CC2N(Cc1ccsc1)C(C)=O +520558,CC(=O)N1CCC2(CC1)CC2N(Cc1cscc1)C(C)=O,307.14747,[M+H]+,60.0,test,CC(=O)N1CCC2(CC1)CC2N(Cc1ccsc1)C(C)=O +520559,CC(=O)N1CCC2(CC1)CC2N(Cc1cscc1)C(C)=O,307.14747,[M+H]+,30.0,test,CC(=O)N1CCC2(CC1)CC2N(Cc1ccsc1)C(C)=O +520560,CC(=O)N1CCC2(CC1)CC2N(Cc1cscc1)C(C)=O,307.14747,[M+H]+,20.0,test,CC(=O)N1CCC2(CC1)CC2N(Cc1ccsc1)C(C)=O +520561,Cc1c(CN2CCCC(CCO)C2)nc(-c2cccs2)o1,307.14747,[M+H]+,20.0,test,Cc1oc(-c2cccs2)nc1CN1CCCC(CCO)C1 +520562,Cc1c(CN2CCCC(CCO)C2)nc(-c2cccs2)o1,307.14747,[M+H]+,20.0,test,Cc1oc(-c2cccs2)nc1CN1CCCC(CCO)C1 +520563,Cc1c(CN2CCCC(CCO)C2)nc(-c2cccs2)o1,307.14747,[M+H]+,60.0,test,Cc1oc(-c2cccs2)nc1CN1CCCC(CCO)C1 +520564,Cc1c(CN2CCCC(CCO)C2)nc(-c2cccs2)o1,307.14747,[M+H]+,30.0,test,Cc1oc(-c2cccs2)nc1CN1CCCC(CCO)C1 +520565,Cc1c(CN2CCCC(CCO)C2)nc(-c2cccs2)o1,307.14747,[M+H]+,20.0,test,Cc1oc(-c2cccs2)nc1CN1CCCC(CCO)C1 +520566,Cc1c(CN2CCCC(CCO)C2)nc(-c2cccs2)o1,307.14747,[M+H]+,60.0,test,Cc1oc(-c2cccs2)nc1CN1CCCC(CCO)C1 +520567,Cc1c(CN2CCCC(CCO)C2)nc(-c2cccs2)o1,307.14747,[M+H]+,30.0,test,Cc1oc(-c2cccs2)nc1CN1CCCC(CCO)C1 +520568,Cc1c(CN2CCCC(CCO)C2)nc(-c2cccs2)o1,307.14747,[M+H]+,20.0,test,Cc1oc(-c2cccs2)nc1CN1CCCC(CCO)C1 +520569,Cc1ccc(SCCC(=O)N2CCC(C(N)=O)CC2)cc1,351.1384,[M+FA]-,15.0,test,Cc1ccc(SCCC(=O)N2CCC(C(N)=O)CC2)cc1 +520570,Cc1ccc(SCCC(=O)N2CCC(C(N)=O)CC2)cc1,351.1384,[M+FA]-,60.0,test,Cc1ccc(SCCC(=O)N2CCC(C(N)=O)CC2)cc1 +520571,Cc1ccc(SCCC(=O)N2CCC(C(N)=O)CC2)cc1,351.1384,[M+FA]-,20.0,test,Cc1ccc(SCCC(=O)N2CCC(C(N)=O)CC2)cc1 +520572,CCn1ccc2sc(C)c(C(=O)NCCC(C)C)c2c1=O,307.14747,[M+H]+,20.0,test,CCn1ccc2sc(C)c(C(=O)NCCC(C)C)c2c1=O +520573,CCn1ccc2sc(C)c(C(=O)NCCC(C)C)c2c1=O,307.14747,[M+H]+,20.0,test,CCn1ccc2sc(C)c(C(=O)NCCC(C)C)c2c1=O +520574,CCn1ccc2sc(C)c(C(=O)NCCC(C)C)c2c1=O,307.14747,[M+H]+,60.0,test,CCn1ccc2sc(C)c(C(=O)NCCC(C)C)c2c1=O +520575,CCn1ccc2sc(C)c(C(=O)NCCC(C)C)c2c1=O,307.14747,[M+H]+,30.0,test,CCn1ccc2sc(C)c(C(=O)NCCC(C)C)c2c1=O +520576,CCn1ccc2sc(C)c(C(=O)NCCC(C)C)c2c1=O,307.14747,[M+H]+,20.0,test,CCn1ccc2sc(C)c(C(=O)NCCC(C)C)c2c1=O +520577,CCn1ccc2sc(C)c(C(=O)NCCC(C)C)c2c1=O,307.14747,[M+H]+,60.0,test,CCn1ccc2sc(C)c(C(=O)NCCC(C)C)c2c1=O +520578,CCn1ccc2sc(C)c(C(=O)NCCC(C)C)c2c1=O,307.14747,[M+H]+,30.0,test,CCn1ccc2sc(C)c(C(=O)NCCC(C)C)c2c1=O +520579,CCn1ccc2sc(C)c(C(=O)NCCC(C)C)c2c1=O,307.14747,[M+H]+,20.0,test,CCn1ccc2sc(C)c(C(=O)NCCC(C)C)c2c1=O +520580,Cc1ccc(SCCC(=O)N2CCC(C(N)=O)CC2)cc1,307.14747,[M+H]+,20.0,test,Cc1ccc(SCCC(=O)N2CCC(C(N)=O)CC2)cc1 +520581,Cc1ccc(SCCC(=O)N2CCC(C(N)=O)CC2)cc1,307.14747,[M+H]+,20.0,test,Cc1ccc(SCCC(=O)N2CCC(C(N)=O)CC2)cc1 +520582,Cc1ccc(SCCC(=O)N2CCC(C(N)=O)CC2)cc1,307.14747,[M+H]+,60.0,test,Cc1ccc(SCCC(=O)N2CCC(C(N)=O)CC2)cc1 +520583,Cc1ccc(SCCC(=O)N2CCC(C(N)=O)CC2)cc1,307.14747,[M+H]+,30.0,test,Cc1ccc(SCCC(=O)N2CCC(C(N)=O)CC2)cc1 +520584,Cc1ccc(SCCC(=O)N2CCC(C(N)=O)CC2)cc1,307.14747,[M+H]+,20.0,test,Cc1ccc(SCCC(=O)N2CCC(C(N)=O)CC2)cc1 +520585,Cc1ccc(SCCC(=O)N2CCC(C(N)=O)CC2)cc1,307.14747,[M+H]+,30.0,test,Cc1ccc(SCCC(=O)N2CCC(C(N)=O)CC2)cc1 +520586,Cc1ccc(SCCC(=O)N2CCC(C(N)=O)CC2)cc1,307.14747,[M+H]+,20.0,test,Cc1ccc(SCCC(=O)N2CCC(C(N)=O)CC2)cc1 +520587,Cc1ccc(SCCC(=O)N2CCC(C(N)=O)CC2)cc1,307.14747,[M+H]+,60.0,test,Cc1ccc(SCCC(=O)N2CCC(C(N)=O)CC2)cc1 +520588,Cc1nc(C)c(CCNS(=O)(=O)c2cc(C)c(C)cc2C)s1,339.11955,[M+H]+,20.0,test,Cc1nc(C)c(CCNS(=O)(=O)c2cc(C)c(C)cc2C)s1 +520589,Cc1nc(C)c(CCNS(=O)(=O)c2cc(C)c(C)cc2C)s1,339.11955,[M+H]+,20.0,test,Cc1nc(C)c(CCNS(=O)(=O)c2cc(C)c(C)cc2C)s1 +520590,Cc1nc(C)c(CCNS(=O)(=O)c2cc(C)c(C)cc2C)s1,339.11955,[M+H]+,45.0,test,Cc1nc(C)c(CCNS(=O)(=O)c2cc(C)c(C)cc2C)s1 +520591,Cc1nc(C)c(CCNS(=O)(=O)c2cc(C)c(C)cc2C)s1,339.11955,[M+H]+,60.0,test,Cc1nc(C)c(CCNS(=O)(=O)c2cc(C)c(C)cc2C)s1 +520592,Cc1nc(C)c(CCNS(=O)(=O)c2cc(C)c(C)cc2C)s1,339.11955,[M+H]+,20.0,test,Cc1nc(C)c(CCNS(=O)(=O)c2cc(C)c(C)cc2C)s1 +520593,Cc1nc(C)c(CCNS(=O)(=O)c2cc(C)c(C)cc2C)s1,339.11955,[M+H]+,45.0,test,Cc1nc(C)c(CCNS(=O)(=O)c2cc(C)c(C)cc2C)s1 +520594,Cc1nc(C)c(CCNS(=O)(=O)c2cc(C)c(C)cc2C)s1,339.11955,[M+H]+,60.0,test,Cc1nc(C)c(CCNS(=O)(=O)c2cc(C)c(C)cc2C)s1 +520595,Cc1nc(C)c(CCNS(=O)(=O)c2cc(C)c(C)cc2C)s1,339.11955,[M+H]+,20.0,test,Cc1nc(C)c(CCNS(=O)(=O)c2cc(C)c(C)cc2C)s1 +520596,COC(=O)c1c(NC(=S)N2CCCC(C)C2)sc2c1CCC2,339.11955,[M+H]+,20.0,test,COC(=O)c1c(NC(=S)N2CCCC(C)C2)sc2c1CCC2 +520597,COC(=O)c1c(NC(=S)N2CCCC(C)C2)sc2c1CCC2,339.11955,[M+H]+,20.0,test,COC(=O)c1c(NC(=S)N2CCCC(C)C2)sc2c1CCC2 +520598,COC(=O)c1c(NC(=S)N2CCCC(C)C2)sc2c1CCC2,339.11955,[M+H]+,60.0,test,COC(=O)c1c(NC(=S)N2CCCC(C)C2)sc2c1CCC2 +520599,COC(=O)c1c(NC(=S)N2CCCC(C)C2)sc2c1CCC2,339.11955,[M+H]+,15.0,test,COC(=O)c1c(NC(=S)N2CCCC(C)C2)sc2c1CCC2 +520600,COC(=O)c1c(NC(=S)N2CCCC(C)C2)sc2c1CCC2,339.11955,[M+H]+,20.0,test,COC(=O)c1c(NC(=S)N2CCCC(C)C2)sc2c1CCC2 +520601,CC(=O)N1CN(C2CCS(=O)(=O)C2)Cc2c1sc1c2CCCC1,355.11446,[M+H]+,20.0,test,CC(=O)N1CN(C2CCS(=O)(=O)C2)Cc2c1sc1c2CCCC1 +520602,CC(=O)N1CN(C2CCS(=O)(=O)C2)Cc2c1sc1c2CCCC1,355.11446,[M+H]+,20.0,test,CC(=O)N1CN(C2CCS(=O)(=O)C2)Cc2c1sc1c2CCCC1 +520603,CC(=O)N1CN(C2CCS(=O)(=O)C2)Cc2c1sc1c2CCCC1,355.11446,[M+H]+,60.0,test,CC(=O)N1CN(C2CCS(=O)(=O)C2)Cc2c1sc1c2CCCC1 +520604,CC(=O)N1CN(C2CCS(=O)(=O)C2)Cc2c1sc1c2CCCC1,355.11446,[M+H]+,15.0,test,CC(=O)N1CN(C2CCS(=O)(=O)C2)Cc2c1sc1c2CCCC1 +520605,CC(=O)N1CN(C2CCS(=O)(=O)C2)Cc2c1sc1c2CCCC1,355.11446,[M+H]+,20.0,test,CC(=O)N1CN(C2CCS(=O)(=O)C2)Cc2c1sc1c2CCCC1 +520606,CCOc1cc(S(=O)(=O)NCc2c(C)nc(C)s2)c(OCC)cc1,371.10938,[M+H]+,20.0,test,CCOc1ccc(OCC)c(S(=O)(=O)NCc2sc(C)nc2C)c1 +520607,CCOc1cc(S(=O)(=O)NCc2c(C)nc(C)s2)c(OCC)cc1,371.10938,[M+H]+,20.0,test,CCOc1ccc(OCC)c(S(=O)(=O)NCc2sc(C)nc2C)c1 +520608,CCOc1cc(S(=O)(=O)NCc2c(C)nc(C)s2)c(OCC)cc1,371.10938,[M+H]+,60.0,test,CCOc1ccc(OCC)c(S(=O)(=O)NCc2sc(C)nc2C)c1 +520609,CCOc1cc(S(=O)(=O)NCc2c(C)nc(C)s2)c(OCC)cc1,371.10938,[M+H]+,30.0,test,CCOc1ccc(OCC)c(S(=O)(=O)NCc2sc(C)nc2C)c1 +520610,CCOc1cc(S(=O)(=O)NCc2c(C)nc(C)s2)c(OCC)cc1,371.10938,[M+H]+,20.0,test,CCOc1ccc(OCC)c(S(=O)(=O)NCc2sc(C)nc2C)c1 +520611,CCOc1cc(S(=O)(=O)NCc2c(C)nc(C)s2)c(OCC)cc1,371.10938,[M+H]+,60.0,test,CCOc1ccc(OCC)c(S(=O)(=O)NCc2sc(C)nc2C)c1 +520612,CCOc1cc(S(=O)(=O)NCc2c(C)nc(C)s2)c(OCC)cc1,371.10938,[M+H]+,30.0,test,CCOc1ccc(OCC)c(S(=O)(=O)NCc2sc(C)nc2C)c1 +520613,CCOc1cc(S(=O)(=O)NCc2c(C)nc(C)s2)c(OCC)cc1,371.10938,[M+H]+,20.0,test,CCOc1ccc(OCC)c(S(=O)(=O)NCc2sc(C)nc2C)c1 +520614,CCN1CCC(CNc2ncnc3ccccc23)CC1,305.15385,[M+Cl]-,20.0,test,CCN1CCC(CNc2ncnc3ccccc23)CC1 +520615,CCN1CCC(CNc2ncnc3ccccc23)CC1,305.15385,[M+Cl]-,20.0,test,CCN1CCC(CNc2ncnc3ccccc23)CC1 +520616,CCN1CCC(CNc2ncnc3ccccc23)CC1,271.19172,[M+H]+,20.0,test,CCN1CCC(CNc2ncnc3ccccc23)CC1 +520617,CCN1CCC(CNc2ncnc3ccccc23)CC1,271.19172,[M+H]+,20.0,test,CCN1CCC(CNc2ncnc3ccccc23)CC1 +520618,CCN1CCC(CNc2ncnc3ccccc23)CC1,271.19172,[M+H]+,60.0,test,CCN1CCC(CNc2ncnc3ccccc23)CC1 +520619,CCN1CCC(CNc2ncnc3ccccc23)CC1,271.19172,[M+H]+,30.0,test,CCN1CCC(CNc2ncnc3ccccc23)CC1 +520620,CCN1CCC(CNc2ncnc3ccccc23)CC1,271.19172,[M+H]+,20.0,test,CCN1CCC(CNc2ncnc3ccccc23)CC1 +520621,CCN1CCC(CNc2ncnc3ccccc23)CC1,271.19172,[M+H]+,60.0,test,CCN1CCC(CNc2ncnc3ccccc23)CC1 +520622,CCN1CCC(CNc2ncnc3ccccc23)CC1,271.19172,[M+H]+,30.0,test,CCN1CCC(CNc2ncnc3ccccc23)CC1 +520623,CCN1CCC(CNc2ncnc3ccccc23)CC1,271.19172,[M+H]+,20.0,test,CCN1CCC(CNc2ncnc3ccccc23)CC1 +520624,CC1CC(N)CCN1Cc1cc(-c2ccccc2)n[nH]1,271.19172,[M+H]+,20.0,test,CC1CC(N)CCN1Cc1cc(-c2ccccc2)n[nH]1 +520625,CC1CC(N)CCN1Cc1cc(-c2ccccc2)n[nH]1,271.19172,[M+H]+,20.0,test,CC1CC(N)CCN1Cc1cc(-c2ccccc2)n[nH]1 +520626,CC1CC(N)CCN1Cc1cc(-c2ccccc2)n[nH]1,271.19172,[M+H]+,60.0,test,CC1CC(N)CCN1Cc1cc(-c2ccccc2)n[nH]1 +520627,CC1CC(N)CCN1Cc1cc(-c2ccccc2)n[nH]1,271.19172,[M+H]+,30.0,test,CC1CC(N)CCN1Cc1cc(-c2ccccc2)n[nH]1 +520628,CC1CC(N)CCN1Cc1cc(-c2ccccc2)n[nH]1,271.19172,[M+H]+,20.0,test,CC1CC(N)CCN1Cc1cc(-c2ccccc2)n[nH]1 +520629,CC1CC(N)CCN1Cc1cc(-c2ccccc2)n[nH]1,271.19172,[M+H]+,60.0,test,CC1CC(N)CCN1Cc1cc(-c2ccccc2)n[nH]1 +520630,CC1CC(N)CCN1Cc1cc(-c2ccccc2)n[nH]1,271.19172,[M+H]+,30.0,test,CC1CC(N)CCN1Cc1cc(-c2ccccc2)n[nH]1 +520631,CC1CC(N)CCN1Cc1cc(-c2ccccc2)n[nH]1,271.19172,[M+H]+,20.0,test,CC1CC(N)CCN1Cc1cc(-c2ccccc2)n[nH]1 +520632,Cc1cnn(C2CC3CCC(C2)N3Cc2csc(C)n2)c1,303.16379,[M+H]+,20.0,test,Cc1cnn(C2CC3CCC(C2)N3Cc2csc(C)n2)c1 +520633,Cc1cnn(C2CC3CCC(C2)N3Cc2csc(C)n2)c1,303.16379,[M+H]+,20.0,test,Cc1cnn(C2CC3CCC(C2)N3Cc2csc(C)n2)c1 +520634,Cc1cnn(C2CC3CCC(C2)N3Cc2csc(C)n2)c1,303.16379,[M+H]+,60.0,test,Cc1cnn(C2CC3CCC(C2)N3Cc2csc(C)n2)c1 +520635,Cc1cnn(C2CC3CCC(C2)N3Cc2csc(C)n2)c1,303.16379,[M+H]+,30.0,test,Cc1cnn(C2CC3CCC(C2)N3Cc2csc(C)n2)c1 +520636,Cc1cnn(C2CC3CCC(C2)N3Cc2csc(C)n2)c1,303.16379,[M+H]+,20.0,test,Cc1cnn(C2CC3CCC(C2)N3Cc2csc(C)n2)c1 +520637,Cc1cnn(C2CC3CCC(C2)N3Cc2csc(C)n2)c1,303.16379,[M+H]+,30.0,test,Cc1cnn(C2CC3CCC(C2)N3Cc2csc(C)n2)c1 +520638,Cc1cnn(C2CC3CCC(C2)N3Cc2csc(C)n2)c1,303.16379,[M+H]+,60.0,test,Cc1cnn(C2CC3CCC(C2)N3Cc2csc(C)n2)c1 +520639,Cc1cnn(C2CC3CCC(C2)N3Cc2csc(C)n2)c1,303.16379,[M+H]+,20.0,test,Cc1cnn(C2CC3CCC(C2)N3Cc2csc(C)n2)c1 +520640,CN1CCN(c2ncnc3sc4c(c23)CCCCC4)CC1,303.16379,[M+H]+,20.0,test,CN1CCN(c2ncnc3sc4c(c23)CCCCC4)CC1 +520641,CN1CCN(c2ncnc3sc4c(c23)CCCCC4)CC1,303.16379,[M+H]+,20.0,test,CN1CCN(c2ncnc3sc4c(c23)CCCCC4)CC1 +520642,CN1CCN(c2ncnc3sc4c(c23)CCCCC4)CC1,303.16379,[M+H]+,45.0,test,CN1CCN(c2ncnc3sc4c(c23)CCCCC4)CC1 +520643,CN1CCN(c2ncnc3sc4c(c23)CCCCC4)CC1,303.16379,[M+H]+,60.0,test,CN1CCN(c2ncnc3sc4c(c23)CCCCC4)CC1 +520644,CN1CCN(c2ncnc3sc4c(c23)CCCCC4)CC1,303.16379,[M+H]+,20.0,test,CN1CCN(c2ncnc3sc4c(c23)CCCCC4)CC1 +520645,CN1CCN(c2ncnc3sc4c(c23)CCCCC4)CC1,303.16379,[M+H]+,45.0,test,CN1CCN(c2ncnc3sc4c(c23)CCCCC4)CC1 +520646,CN1CCN(c2ncnc3sc4c(c23)CCCCC4)CC1,303.16379,[M+H]+,60.0,test,CN1CCN(c2ncnc3sc4c(c23)CCCCC4)CC1 +520647,CN1CCN(c2ncnc3sc4c(c23)CCCCC4)CC1,303.16379,[M+H]+,20.0,test,CN1CCN(c2ncnc3sc4c(c23)CCCCC4)CC1 +520648,CCc1cc2c(N3CCN(C4CCC4)CC3)ncnc2s1,303.16379,[M+H]+,20.0,test,CCc1cc2c(N3CCN(C4CCC4)CC3)ncnc2s1 +520649,CCc1cc2c(N3CCN(C4CCC4)CC3)ncnc2s1,303.16379,[M+H]+,20.0,test,CCc1cc2c(N3CCN(C4CCC4)CC3)ncnc2s1 +520650,CCc1cc2c(N3CCN(C4CCC4)CC3)ncnc2s1,303.16379,[M+H]+,60.0,test,CCc1cc2c(N3CCN(C4CCC4)CC3)ncnc2s1 +520651,CCc1cc2c(N3CCN(C4CCC4)CC3)ncnc2s1,303.16379,[M+H]+,30.0,test,CCc1cc2c(N3CCN(C4CCC4)CC3)ncnc2s1 +520652,CCc1cc2c(N3CCN(C4CCC4)CC3)ncnc2s1,303.16379,[M+H]+,20.0,test,CCc1cc2c(N3CCN(C4CCC4)CC3)ncnc2s1 +520653,CCc1cc2c(N3CCN(C4CCC4)CC3)ncnc2s1,303.16379,[M+H]+,30.0,test,CCc1cc2c(N3CCN(C4CCC4)CC3)ncnc2s1 +520654,CCc1cc2c(N3CCN(C4CCC4)CC3)ncnc2s1,303.16379,[M+H]+,20.0,test,CCc1cc2c(N3CCN(C4CCC4)CC3)ncnc2s1 +520655,CCc1cc2c(N3CCN(C4CCC4)CC3)ncnc2s1,303.16379,[M+H]+,60.0,test,CCc1cc2c(N3CCN(C4CCC4)CC3)ncnc2s1 +520656,O=C(C1CCc2c(C1)[nH]nc2)N1CCCC(Cn2ccnn2)C1,359.18371,[M+FA]-,20.0,test,O=C(C1CCc2cn[nH]c2C1)N1CCCC(Cn2ccnn2)C1 +520657,O=C(C1CCc2c(C1)[nH]nc2)N1CCCC(Cn2ccnn2)C1,359.18371,[M+FA]-,20.0,test,O=C(C1CCc2cn[nH]c2C1)N1CCCC(Cn2ccnn2)C1 +520658,O=C(C1CCc2c(C1)[nH]nc2)N1CCCC(Cn2ccnn2)C1,359.18371,[M+FA]-,60.0,test,O=C(C1CCc2cn[nH]c2C1)N1CCCC(Cn2ccnn2)C1 +520659,O=C(C1CCc2c(C1)[nH]nc2)N1CCCC(Cn2ccnn2)C1,359.18371,[M+FA]-,15.0,test,O=C(C1CCc2cn[nH]c2C1)N1CCCC(Cn2ccnn2)C1 +520660,O=C(C1CCc2c(C1)[nH]nc2)N1CCCC(Cn2ccnn2)C1,359.18371,[M+FA]-,20.0,test,O=C(C1CCc2cn[nH]c2C1)N1CCCC(Cn2ccnn2)C1 +520661,CC(C)(C)N1CCN(C(=O)c2ccc(-c3n[nH]cn3)nc2)CC1,315.19279,[M+H]+,20.0,test,CC(C)(C)N1CCN(C(=O)c2ccc(-c3nc[nH]n3)nc2)CC1 +520662,CC(C)(C)N1CCN(C(=O)c2ccc(-c3n[nH]cn3)nc2)CC1,315.19279,[M+H]+,20.0,test,CC(C)(C)N1CCN(C(=O)c2ccc(-c3nc[nH]n3)nc2)CC1 +520663,CC(C)(C)N1CCN(C(=O)c2ccc(-c3n[nH]cn3)nc2)CC1,315.19279,[M+H]+,60.0,test,CC(C)(C)N1CCN(C(=O)c2ccc(-c3nc[nH]n3)nc2)CC1 +520664,CC(C)(C)N1CCN(C(=O)c2ccc(-c3n[nH]cn3)nc2)CC1,315.19279,[M+H]+,30.0,test,CC(C)(C)N1CCN(C(=O)c2ccc(-c3nc[nH]n3)nc2)CC1 +520665,CC(C)(C)N1CCN(C(=O)c2ccc(-c3n[nH]cn3)nc2)CC1,315.19279,[M+H]+,20.0,test,CC(C)(C)N1CCN(C(=O)c2ccc(-c3nc[nH]n3)nc2)CC1 +520666,CC(C)(C)N1CCN(C(=O)c2ccc(-c3n[nH]cn3)nc2)CC1,315.19279,[M+H]+,60.0,test,CC(C)(C)N1CCN(C(=O)c2ccc(-c3nc[nH]n3)nc2)CC1 +520667,CC(C)(C)N1CCN(C(=O)c2ccc(-c3n[nH]cn3)nc2)CC1,315.19279,[M+H]+,30.0,test,CC(C)(C)N1CCN(C(=O)c2ccc(-c3nc[nH]n3)nc2)CC1 +520668,CC(C)(C)N1CCN(C(=O)c2ccc(-c3n[nH]cn3)nc2)CC1,315.19279,[M+H]+,20.0,test,CC(C)(C)N1CCN(C(=O)c2ccc(-c3nc[nH]n3)nc2)CC1 +520669,O=C(C1CCc2c(C1)[nH]nc2)N1CCCC(Cn2ccnn2)C1,315.19279,[M+H]+,20.0,test,O=C(C1CCc2cn[nH]c2C1)N1CCCC(Cn2ccnn2)C1 +520670,O=C(C1CCc2c(C1)[nH]nc2)N1CCCC(Cn2ccnn2)C1,315.19279,[M+H]+,20.0,test,O=C(C1CCc2cn[nH]c2C1)N1CCCC(Cn2ccnn2)C1 +520671,O=C(C1CCc2c(C1)[nH]nc2)N1CCCC(Cn2ccnn2)C1,315.19279,[M+H]+,60.0,test,O=C(C1CCc2cn[nH]c2C1)N1CCCC(Cn2ccnn2)C1 +520672,O=C(C1CCc2c(C1)[nH]nc2)N1CCCC(Cn2ccnn2)C1,315.19279,[M+H]+,30.0,test,O=C(C1CCc2cn[nH]c2C1)N1CCCC(Cn2ccnn2)C1 +520673,O=C(C1CCc2c(C1)[nH]nc2)N1CCCC(Cn2ccnn2)C1,315.19279,[M+H]+,20.0,test,O=C(C1CCc2cn[nH]c2C1)N1CCCC(Cn2ccnn2)C1 +520674,O=C(C1CCc2c(C1)[nH]nc2)N1CCCC(Cn2ccnn2)C1,315.19279,[M+H]+,45.0,test,O=C(C1CCc2cn[nH]c2C1)N1CCCC(Cn2ccnn2)C1 +520675,O=C(C1CCc2c(C1)[nH]nc2)N1CCCC(Cn2ccnn2)C1,315.19279,[M+H]+,60.0,test,O=C(C1CCc2cn[nH]c2C1)N1CCCC(Cn2ccnn2)C1 +520676,O=C(C1CCc2c(C1)[nH]nc2)N1CCCC(Cn2ccnn2)C1,315.19279,[M+H]+,20.0,test,O=C(C1CCc2cn[nH]c2C1)N1CCCC(Cn2ccnn2)C1 +520677,O=C(NCCNc1nnc(-n2cccn2)cc1)C1CCCCC1,313.17823,[M-H]-,20.0,test,O=C(NCCNc1ccc(-n2cccn2)nn1)C1CCCCC1 +520678,O=C(NCCNc1nnc(-n2cccn2)cc1)C1CCCCC1,313.17823,[M-H]-,20.0,test,O=C(NCCNc1ccc(-n2cccn2)nn1)C1CCCCC1 +520679,O=C(NCCNc1nnc(-n2cccn2)cc1)C1CCCCC1,313.17823,[M-H]-,60.0,test,O=C(NCCNc1ccc(-n2cccn2)nn1)C1CCCCC1 +520680,O=C(NCCNc1nnc(-n2cccn2)cc1)C1CCCCC1,313.17823,[M-H]-,30.0,test,O=C(NCCNc1ccc(-n2cccn2)nn1)C1CCCCC1 +520681,O=C(NCCNc1nnc(-n2cccn2)cc1)C1CCCCC1,313.17823,[M-H]-,20.0,test,O=C(NCCNc1ccc(-n2cccn2)nn1)C1CCCCC1 +520682,O=C(NCCNc1nnc(-n2cccn2)cc1)C1CCCCC1,359.18371,[M+FA]-,20.0,test,O=C(NCCNc1ccc(-n2cccn2)nn1)C1CCCCC1 +520683,O=C(NCCNc1nnc(-n2cccn2)cc1)C1CCCCC1,359.18371,[M+FA]-,20.0,test,O=C(NCCNc1ccc(-n2cccn2)nn1)C1CCCCC1 +520684,O=C(NCCNc1nnc(-n2cccn2)cc1)C1CCCCC1,359.18371,[M+FA]-,60.0,test,O=C(NCCNc1ccc(-n2cccn2)nn1)C1CCCCC1 +520685,O=C(NCCNc1nnc(-n2cccn2)cc1)C1CCCCC1,359.18371,[M+FA]-,15.0,test,O=C(NCCNc1ccc(-n2cccn2)nn1)C1CCCCC1 +520686,O=C(NCCNc1nnc(-n2cccn2)cc1)C1CCCCC1,359.18371,[M+FA]-,20.0,test,O=C(NCCNc1ccc(-n2cccn2)nn1)C1CCCCC1 +520687,O=C(NCCNc1nnc(-n2cccn2)cc1)C1CCCCC1,315.19279,[M+H]+,20.0,test,O=C(NCCNc1ccc(-n2cccn2)nn1)C1CCCCC1 +520688,O=C(NCCNc1nnc(-n2cccn2)cc1)C1CCCCC1,315.19279,[M+H]+,20.0,test,O=C(NCCNc1ccc(-n2cccn2)nn1)C1CCCCC1 +520689,O=C(NCCNc1nnc(-n2cccn2)cc1)C1CCCCC1,315.19279,[M+H]+,60.0,test,O=C(NCCNc1ccc(-n2cccn2)nn1)C1CCCCC1 +520690,O=C(NCCNc1nnc(-n2cccn2)cc1)C1CCCCC1,315.19279,[M+H]+,30.0,test,O=C(NCCNc1ccc(-n2cccn2)nn1)C1CCCCC1 +520691,O=C(NCCNc1nnc(-n2cccn2)cc1)C1CCCCC1,315.19279,[M+H]+,20.0,test,O=C(NCCNc1ccc(-n2cccn2)nn1)C1CCCCC1 +520692,O=C(NCCNc1nnc(-n2cccn2)cc1)C1CCCCC1,315.19279,[M+H]+,45.0,test,O=C(NCCNc1ccc(-n2cccn2)nn1)C1CCCCC1 +520693,O=C(NCCNc1nnc(-n2cccn2)cc1)C1CCCCC1,315.19279,[M+H]+,60.0,test,O=C(NCCNc1ccc(-n2cccn2)nn1)C1CCCCC1 +520694,O=C(NCCNc1nnc(-n2cccn2)cc1)C1CCCCC1,315.19279,[M+H]+,20.0,test,O=C(NCCNc1ccc(-n2cccn2)nn1)C1CCCCC1 +520695,O=C(NCCNc1ccc(-n2cccn2)nn1)C1CCCCC1,313.17823,[M-H]-,20.0,test,O=C(NCCNc1ccc(-n2cccn2)nn1)C1CCCCC1 +520696,O=C(NCCNc1ccc(-n2cccn2)nn1)C1CCCCC1,313.17823,[M-H]-,20.0,test,O=C(NCCNc1ccc(-n2cccn2)nn1)C1CCCCC1 +520697,O=C(NCCNc1ccc(-n2cccn2)nn1)C1CCCCC1,313.17823,[M-H]-,45.0,test,O=C(NCCNc1ccc(-n2cccn2)nn1)C1CCCCC1 +520698,O=C(NCCNc1ccc(-n2cccn2)nn1)C1CCCCC1,313.17823,[M-H]-,60.0,test,O=C(NCCNc1ccc(-n2cccn2)nn1)C1CCCCC1 +520699,O=C(NCCNc1ccc(-n2cccn2)nn1)C1CCCCC1,313.17823,[M-H]-,20.0,test,O=C(NCCNc1ccc(-n2cccn2)nn1)C1CCCCC1 +520700,O=C(NCCNc1ccc(-n2cccn2)nn1)C1CCCCC1,313.17823,[M-H]-,45.0,test,O=C(NCCNc1ccc(-n2cccn2)nn1)C1CCCCC1 +520701,O=C(NCCNc1ccc(-n2cccn2)nn1)C1CCCCC1,313.17823,[M-H]-,20.0,test,O=C(NCCNc1ccc(-n2cccn2)nn1)C1CCCCC1 +520702,O=C(NCCNc1ccc(-n2cccn2)nn1)C1CCCCC1,313.17823,[M-H]-,60.0,test,O=C(NCCNc1ccc(-n2cccn2)nn1)C1CCCCC1 +520703,O=C(NCCNc1ccc(-n2cccn2)nn1)C1CCCCC1,349.15491,[M+Cl]-,20.0,test,O=C(NCCNc1ccc(-n2cccn2)nn1)C1CCCCC1 +520704,O=C(NCCNc1ccc(-n2cccn2)nn1)C1CCCCC1,349.15491,[M+Cl]-,15.0,test,O=C(NCCNc1ccc(-n2cccn2)nn1)C1CCCCC1 +520705,O=C(NCCNc1ccc(-n2cccn2)nn1)C1CCCCC1,349.15491,[M+Cl]-,20.0,test,O=C(NCCNc1ccc(-n2cccn2)nn1)C1CCCCC1 +520706,O=C(NCCNc1ccc(-n2cccn2)nn1)C1CCCCC1,349.15491,[M+Cl]-,15.0,test,O=C(NCCNc1ccc(-n2cccn2)nn1)C1CCCCC1 +520707,O=C(NCCNc1ccc(-n2cccn2)nn1)C1CCCCC1,349.15491,[M+Cl]-,20.0,test,O=C(NCCNc1ccc(-n2cccn2)nn1)C1CCCCC1 +520708,O=C(NCCNc1ccc(-n2cccn2)nn1)C1CCCCC1,359.18371,[M+FA]-,20.0,test,O=C(NCCNc1ccc(-n2cccn2)nn1)C1CCCCC1 +520709,O=C(NCCNc1ccc(-n2cccn2)nn1)C1CCCCC1,359.18371,[M+FA]-,20.0,test,O=C(NCCNc1ccc(-n2cccn2)nn1)C1CCCCC1 +520710,O=C(NCCNc1ccc(-n2cccn2)nn1)C1CCCCC1,359.18371,[M+FA]-,60.0,test,O=C(NCCNc1ccc(-n2cccn2)nn1)C1CCCCC1 +520711,O=C(NCCNc1ccc(-n2cccn2)nn1)C1CCCCC1,359.18371,[M+FA]-,15.0,test,O=C(NCCNc1ccc(-n2cccn2)nn1)C1CCCCC1 +520712,O=C(NCCNc1ccc(-n2cccn2)nn1)C1CCCCC1,359.18371,[M+FA]-,20.0,test,O=C(NCCNc1ccc(-n2cccn2)nn1)C1CCCCC1 +520713,O=C(NCCNc1ccc(-n2cccn2)nn1)C1CCCCC1,359.18371,[M+FA]-,15.0,test,O=C(NCCNc1ccc(-n2cccn2)nn1)C1CCCCC1 +520714,O=C(NCCNc1ccc(-n2cccn2)nn1)C1CCCCC1,359.18371,[M+FA]-,20.0,test,O=C(NCCNc1ccc(-n2cccn2)nn1)C1CCCCC1 +520715,O=C(NCCNc1ccc(-n2cccn2)nn1)C1CCCCC1,359.18371,[M+FA]-,60.0,test,O=C(NCCNc1ccc(-n2cccn2)nn1)C1CCCCC1 +520716,Cc1ccccc1NC(=O)Nc1cnc(N(C)C)nc1N(C)C,313.17823,[M-H]-,20.0,test,Cc1ccccc1NC(=O)Nc1cnc(N(C)C)nc1N(C)C +520717,Cc1ccccc1NC(=O)Nc1cnc(N(C)C)nc1N(C)C,313.17823,[M-H]-,20.0,test,Cc1ccccc1NC(=O)Nc1cnc(N(C)C)nc1N(C)C +520718,Cc1ccccc1NC(=O)Nc1cnc(N(C)C)nc1N(C)C,313.17823,[M-H]-,60.0,test,Cc1ccccc1NC(=O)Nc1cnc(N(C)C)nc1N(C)C +520719,Cc1ccccc1NC(=O)Nc1cnc(N(C)C)nc1N(C)C,313.17823,[M-H]-,15.0,test,Cc1ccccc1NC(=O)Nc1cnc(N(C)C)nc1N(C)C +520720,Cc1ccccc1NC(=O)Nc1cnc(N(C)C)nc1N(C)C,313.17823,[M-H]-,20.0,test,Cc1ccccc1NC(=O)Nc1cnc(N(C)C)nc1N(C)C +520721,Cc1ccccc1NC(=O)Nc1cnc(N(C)C)nc1N(C)C,313.17823,[M-H]-,15.0,test,Cc1ccccc1NC(=O)Nc1cnc(N(C)C)nc1N(C)C +520722,Cc1ccccc1NC(=O)Nc1cnc(N(C)C)nc1N(C)C,313.17823,[M-H]-,20.0,test,Cc1ccccc1NC(=O)Nc1cnc(N(C)C)nc1N(C)C +520723,Cc1ccccc1NC(=O)Nc1cnc(N(C)C)nc1N(C)C,313.17823,[M-H]-,60.0,test,Cc1ccccc1NC(=O)Nc1cnc(N(C)C)nc1N(C)C +520724,Cc1ccccc1NC(=O)Nc1cnc(N(C)C)nc1N(C)C,349.15491,[M+Cl]-,20.0,test,Cc1ccccc1NC(=O)Nc1cnc(N(C)C)nc1N(C)C +520725,Cc1ccccc1NC(=O)Nc1cnc(N(C)C)nc1N(C)C,349.15491,[M+Cl]-,60.0,test,Cc1ccccc1NC(=O)Nc1cnc(N(C)C)nc1N(C)C +520726,Cc1ccccc1NC(=O)Nc1cnc(N(C)C)nc1N(C)C,349.15491,[M+Cl]-,15.0,test,Cc1ccccc1NC(=O)Nc1cnc(N(C)C)nc1N(C)C +520727,Cc1ccccc1NC(=O)Nc1cnc(N(C)C)nc1N(C)C,349.15491,[M+Cl]-,20.0,test,Cc1ccccc1NC(=O)Nc1cnc(N(C)C)nc1N(C)C +520728,Cc1ccccc1NC(=O)Nc1cnc(N(C)C)nc1N(C)C,349.15491,[M+Cl]-,20.0,test,Cc1ccccc1NC(=O)Nc1cnc(N(C)C)nc1N(C)C +520729,Cc1ccccc1NC(=O)Nc1cnc(N(C)C)nc1N(C)C,349.15491,[M+Cl]-,15.0,test,Cc1ccccc1NC(=O)Nc1cnc(N(C)C)nc1N(C)C +520730,Cc1ccccc1NC(=O)Nc1cnc(N(C)C)nc1N(C)C,349.15491,[M+Cl]-,60.0,test,Cc1ccccc1NC(=O)Nc1cnc(N(C)C)nc1N(C)C +520731,Cc1ccccc1NC(=O)Nc1cnc(N(C)C)nc1N(C)C,359.18371,[M+FA]-,20.0,test,Cc1ccccc1NC(=O)Nc1cnc(N(C)C)nc1N(C)C +520732,Cc1ccccc1NC(=O)Nc1cnc(N(C)C)nc1N(C)C,359.18371,[M+FA]-,20.0,test,Cc1ccccc1NC(=O)Nc1cnc(N(C)C)nc1N(C)C +520733,Cc1ccccc1NC(=O)Nc1cnc(N(C)C)nc1N(C)C,359.18371,[M+FA]-,60.0,test,Cc1ccccc1NC(=O)Nc1cnc(N(C)C)nc1N(C)C +520734,Cc1ccccc1NC(=O)Nc1cnc(N(C)C)nc1N(C)C,359.18371,[M+FA]-,15.0,test,Cc1ccccc1NC(=O)Nc1cnc(N(C)C)nc1N(C)C +520735,Cc1ccccc1NC(=O)Nc1cnc(N(C)C)nc1N(C)C,359.18371,[M+FA]-,20.0,test,Cc1ccccc1NC(=O)Nc1cnc(N(C)C)nc1N(C)C +520736,Cc1ccccc1NC(=O)Nc1cnc(N(C)C)nc1N(C)C,359.18371,[M+FA]-,20.0,test,Cc1ccccc1NC(=O)Nc1cnc(N(C)C)nc1N(C)C +520737,Cc1ccccc1NC(=O)Nc1cnc(N(C)C)nc1N(C)C,359.18371,[M+FA]-,15.0,test,Cc1ccccc1NC(=O)Nc1cnc(N(C)C)nc1N(C)C +520738,Cc1ccccc1NC(=O)Nc1cnc(N(C)C)nc1N(C)C,359.18371,[M+FA]-,60.0,test,Cc1ccccc1NC(=O)Nc1cnc(N(C)C)nc1N(C)C +520739,Cc1cc(C)n(CCNC(=O)c2ccc(N3CCCC3)nn2)n1,315.19279,[M+H]+,20.0,test,Cc1cc(C)n(CCNC(=O)c2ccc(N3CCCC3)nn2)n1 +520740,Cc1cc(C)n(CCNC(=O)c2ccc(N3CCCC3)nn2)n1,315.19279,[M+H]+,20.0,test,Cc1cc(C)n(CCNC(=O)c2ccc(N3CCCC3)nn2)n1 +520741,Cc1cc(C)n(CCNC(=O)c2ccc(N3CCCC3)nn2)n1,315.19279,[M+H]+,60.0,test,Cc1cc(C)n(CCNC(=O)c2ccc(N3CCCC3)nn2)n1 +520742,Cc1cc(C)n(CCNC(=O)c2ccc(N3CCCC3)nn2)n1,315.19279,[M+H]+,30.0,test,Cc1cc(C)n(CCNC(=O)c2ccc(N3CCCC3)nn2)n1 +520743,Cc1cc(C)n(CCNC(=O)c2ccc(N3CCCC3)nn2)n1,315.19279,[M+H]+,20.0,test,Cc1cc(C)n(CCNC(=O)c2ccc(N3CCCC3)nn2)n1 +520744,Cc1cc(C)n(CCNC(=O)c2ccc(N3CCCC3)nn2)n1,315.19279,[M+H]+,20.0,test,Cc1cc(C)n(CCNC(=O)c2ccc(N3CCCC3)nn2)n1 +520745,Cc1cc(C)n(CCNC(=O)c2ccc(N3CCCC3)nn2)n1,315.19279,[M+H]+,60.0,test,Cc1cc(C)n(CCNC(=O)c2ccc(N3CCCC3)nn2)n1 +520746,Cc1cc(C)n(CCNC(=O)c2ccc(N3CCCC3)nn2)n1,315.19279,[M+H]+,30.0,test,Cc1cc(C)n(CCNC(=O)c2ccc(N3CCCC3)nn2)n1 +520747,Cc1ccccc1NC(=O)Nc1cnc(N(C)C)nc1N(C)C,315.19279,[M+H]+,20.0,test,Cc1ccccc1NC(=O)Nc1cnc(N(C)C)nc1N(C)C +520748,Cc1ccccc1NC(=O)Nc1cnc(N(C)C)nc1N(C)C,315.19279,[M+H]+,20.0,test,Cc1ccccc1NC(=O)Nc1cnc(N(C)C)nc1N(C)C +520749,Cc1ccccc1NC(=O)Nc1cnc(N(C)C)nc1N(C)C,315.19279,[M+H]+,60.0,test,Cc1ccccc1NC(=O)Nc1cnc(N(C)C)nc1N(C)C +520750,Cc1ccccc1NC(=O)Nc1cnc(N(C)C)nc1N(C)C,315.19279,[M+H]+,30.0,test,Cc1ccccc1NC(=O)Nc1cnc(N(C)C)nc1N(C)C +520751,Cc1ccccc1NC(=O)Nc1cnc(N(C)C)nc1N(C)C,315.19279,[M+H]+,20.0,test,Cc1ccccc1NC(=O)Nc1cnc(N(C)C)nc1N(C)C +520752,Cc1ccccc1NC(=O)Nc1cnc(N(C)C)nc1N(C)C,315.19279,[M+H]+,60.0,test,Cc1ccccc1NC(=O)Nc1cnc(N(C)C)nc1N(C)C +520753,Cc1ccccc1NC(=O)Nc1cnc(N(C)C)nc1N(C)C,315.19279,[M+H]+,30.0,test,Cc1ccccc1NC(=O)Nc1cnc(N(C)C)nc1N(C)C +520754,Cc1ccccc1NC(=O)Nc1cnc(N(C)C)nc1N(C)C,315.19279,[M+H]+,20.0,test,Cc1ccccc1NC(=O)Nc1cnc(N(C)C)nc1N(C)C +520755,O=C(NCCNc1ccc(-n2cccn2)nn1)C1CCCCC1,315.19279,[M+H]+,20.0,test,O=C(NCCNc1ccc(-n2cccn2)nn1)C1CCCCC1 +520756,O=C(NCCNc1ccc(-n2cccn2)nn1)C1CCCCC1,315.19279,[M+H]+,20.0,test,O=C(NCCNc1ccc(-n2cccn2)nn1)C1CCCCC1 +520757,O=C(NCCNc1ccc(-n2cccn2)nn1)C1CCCCC1,315.19279,[M+H]+,60.0,test,O=C(NCCNc1ccc(-n2cccn2)nn1)C1CCCCC1 +520758,O=C(NCCNc1ccc(-n2cccn2)nn1)C1CCCCC1,315.19279,[M+H]+,30.0,test,O=C(NCCNc1ccc(-n2cccn2)nn1)C1CCCCC1 +520759,O=C(NCCNc1ccc(-n2cccn2)nn1)C1CCCCC1,315.19279,[M+H]+,20.0,test,O=C(NCCNc1ccc(-n2cccn2)nn1)C1CCCCC1 +520760,O=C(NCCNc1ccc(-n2cccn2)nn1)C1CCCCC1,315.19279,[M+H]+,30.0,test,O=C(NCCNc1ccc(-n2cccn2)nn1)C1CCCCC1 +520761,O=C(NCCNc1ccc(-n2cccn2)nn1)C1CCCCC1,315.19279,[M+H]+,60.0,test,O=C(NCCNc1ccc(-n2cccn2)nn1)C1CCCCC1 +520762,O=C(NCCNc1ccc(-n2cccn2)nn1)C1CCCCC1,315.19279,[M+H]+,20.0,test,O=C(NCCNc1ccc(-n2cccn2)nn1)C1CCCCC1 +520763,CCOCCn1c(-n2nc(C)c(C)c2C)nc2c1c(=O)[nH]c(=O)n2C,347.18261,[M+H]+,20.0,test,CCOCCn1c(-n2nc(C)c(C)c2C)nc2c1c(=O)[nH]c(=O)n2C +520764,CCOCCn1c(-n2nc(C)c(C)c2C)nc2c1c(=O)[nH]c(=O)n2C,347.18261,[M+H]+,20.0,test,CCOCCn1c(-n2nc(C)c(C)c2C)nc2c1c(=O)[nH]c(=O)n2C +520765,CCOCCn1c(-n2nc(C)c(C)c2C)nc2c1c(=O)[nH]c(=O)n2C,347.18261,[M+H]+,60.0,test,CCOCCn1c(-n2nc(C)c(C)c2C)nc2c1c(=O)[nH]c(=O)n2C +520766,CCOCCn1c(-n2nc(C)c(C)c2C)nc2c1c(=O)[nH]c(=O)n2C,347.18261,[M+H]+,30.0,test,CCOCCn1c(-n2nc(C)c(C)c2C)nc2c1c(=O)[nH]c(=O)n2C +520767,CCOCCn1c(-n2nc(C)c(C)c2C)nc2c1c(=O)[nH]c(=O)n2C,347.18261,[M+H]+,20.0,test,CCOCCn1c(-n2nc(C)c(C)c2C)nc2c1c(=O)[nH]c(=O)n2C +520768,CCOCCn1c(-n2nc(C)c(C)c2C)nc2c1c(=O)[nH]c(=O)n2C,347.18261,[M+H]+,30.0,test,CCOCCn1c(-n2nc(C)c(C)c2C)nc2c1c(=O)[nH]c(=O)n2C +520769,CCOCCn1c(-n2nc(C)c(C)c2C)nc2c1c(=O)[nH]c(=O)n2C,347.18261,[M+H]+,60.0,test,CCOCCn1c(-n2nc(C)c(C)c2C)nc2c1c(=O)[nH]c(=O)n2C +520770,CCOCCn1c(-n2nc(C)c(C)c2C)nc2c1c(=O)[nH]c(=O)n2C,347.18261,[M+H]+,20.0,test,CCOCCn1c(-n2nc(C)c(C)c2C)nc2c1c(=O)[nH]c(=O)n2C +520771,CCc1cc(N2CCN(c3ccnc(C)n3)CC2)nc(SC)n1,331.16994,[M+H]+,20.0,test,CCc1cc(N2CCN(c3ccnc(C)n3)CC2)nc(SC)n1 +520772,CCc1cc(N2CCN(c3ccnc(C)n3)CC2)nc(SC)n1,331.16994,[M+H]+,20.0,test,CCc1cc(N2CCN(c3ccnc(C)n3)CC2)nc(SC)n1 +520773,CCc1cc(N2CCN(c3ccnc(C)n3)CC2)nc(SC)n1,331.16994,[M+H]+,60.0,test,CCc1cc(N2CCN(c3ccnc(C)n3)CC2)nc(SC)n1 +520774,CCc1cc(N2CCN(c3ccnc(C)n3)CC2)nc(SC)n1,331.16994,[M+H]+,15.0,test,CCc1cc(N2CCN(c3ccnc(C)n3)CC2)nc(SC)n1 +520775,CCc1cc(N2CCN(c3ccnc(C)n3)CC2)nc(SC)n1,331.16994,[M+H]+,20.0,test,CCc1cc(N2CCN(c3ccnc(C)n3)CC2)nc(SC)n1 +520776,CCc1cc(N2CCN(c3ccnc(C)n3)CC2)nc(SC)n1,331.16994,[M+H]+,45.0,test,CCc1cc(N2CCN(c3ccnc(C)n3)CC2)nc(SC)n1 +520777,CCc1cc(N2CCN(c3ccnc(C)n3)CC2)nc(SC)n1,331.16994,[M+H]+,60.0,test,CCc1cc(N2CCN(c3ccnc(C)n3)CC2)nc(SC)n1 +520778,CCc1cc(N2CCN(c3ccnc(C)n3)CC2)nc(SC)n1,331.16994,[M+H]+,20.0,test,CCc1cc(N2CCN(c3ccnc(C)n3)CC2)nc(SC)n1 +520779,Cc1nc(N2CCCC2)cc(N2CCN(c3nccs3)CC2)n1,331.16994,[M+H]+,20.0,test,Cc1nc(N2CCCC2)cc(N2CCN(c3nccs3)CC2)n1 +520780,Cc1nc(N2CCCC2)cc(N2CCN(c3nccs3)CC2)n1,331.16994,[M+H]+,20.0,test,Cc1nc(N2CCCC2)cc(N2CCN(c3nccs3)CC2)n1 +520781,Cc1nc(N2CCCC2)cc(N2CCN(c3nccs3)CC2)n1,331.16994,[M+H]+,45.0,test,Cc1nc(N2CCCC2)cc(N2CCN(c3nccs3)CC2)n1 +520782,Cc1nc(N2CCCC2)cc(N2CCN(c3nccs3)CC2)n1,331.16994,[M+H]+,60.0,test,Cc1nc(N2CCCC2)cc(N2CCN(c3nccs3)CC2)n1 +520783,Cc1nc(N2CCCC2)cc(N2CCN(c3nccs3)CC2)n1,331.16994,[M+H]+,20.0,test,Cc1nc(N2CCCC2)cc(N2CCN(c3nccs3)CC2)n1 +520784,Cc1nc(N2CCCC2)cc(N2CCN(c3nccs3)CC2)n1,331.16994,[M+H]+,45.0,test,Cc1nc(N2CCCC2)cc(N2CCN(c3nccs3)CC2)n1 +520785,Cc1nc(N2CCCC2)cc(N2CCN(c3nccs3)CC2)n1,331.16994,[M+H]+,60.0,test,Cc1nc(N2CCCC2)cc(N2CCN(c3nccs3)CC2)n1 +520786,Cc1nc(N2CCCC2)cc(N2CCN(c3nccs3)CC2)n1,331.16994,[M+H]+,20.0,test,Cc1nc(N2CCCC2)cc(N2CCN(c3nccs3)CC2)n1 +520787,C=CCc1cc(OC)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,371.13476,[M+FA]-,20.0,test,C=CCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(OC)c1 +520788,C=CCc1cc(OC)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,371.13476,[M+FA]-,20.0,test,C=CCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(OC)c1 +520789,C=CCc1cc(OC)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,371.13476,[M+FA]-,60.0,test,C=CCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(OC)c1 +520790,C=CCc1cc(OC)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,371.13476,[M+FA]-,15.0,test,C=CCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(OC)c1 +520791,C=CCc1cc(OC)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,371.13476,[M+FA]-,20.0,test,C=CCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(OC)c1 +520792,C/C=C/C(=O)OC1/C=C/C(O)C(OC(C)=O)CCC(=O)OC1C,344.17038,[M+NH4]+,20.0,test,C/C=C/C(=O)OC1/C=C/C(O)C(OC(C)=O)CCC(=O)OC1C +520793,C/C=C/C(=O)OC1/C=C/C(O)C(OC(C)=O)CCC(=O)OC1C,344.17038,[M+NH4]+,20.0,test,C/C=C/C(=O)OC1/C=C/C(O)C(OC(C)=O)CCC(=O)OC1C +520794,C/C=C/C(=O)OC1/C=C/C(O)C(OC(C)=O)CCC(=O)OC1C,344.17038,[M+NH4]+,60.0,test,C/C=C/C(=O)OC1/C=C/C(O)C(OC(C)=O)CCC(=O)OC1C +520795,C/C=C/C(=O)OC1/C=C/C(O)C(OC(C)=O)CCC(=O)OC1C,344.17038,[M+NH4]+,15.0,test,C/C=C/C(=O)OC1/C=C/C(O)C(OC(C)=O)CCC(=O)OC1C +520796,C/C=C/C(=O)OC1/C=C/C(O)C(OC(C)=O)CCC(=O)OC1C,344.17038,[M+NH4]+,20.0,test,C/C=C/C(=O)OC1/C=C/C(O)C(OC(C)=O)CCC(=O)OC1C +520797,C/C=C/C(=O)OC1/C=C/C(O)C(OC(C)=O)CCC(=O)OC1C,349.12577,[M+Na]+,20.0,test,C/C=C/C(=O)OC1/C=C/C(O)C(OC(C)=O)CCC(=O)OC1C +520798,C/C=C/C(=O)OC1/C=C/C(O)C(OC(C)=O)CCC(=O)OC1C,349.12577,[M+Na]+,20.0,test,C/C=C/C(=O)OC1/C=C/C(O)C(OC(C)=O)CCC(=O)OC1C +520799,C/C=C/C(=O)OC1/C=C/C(O)C(OC(C)=O)CCC(=O)OC1C,349.12577,[M+Na]+,60.0,test,C/C=C/C(=O)OC1/C=C/C(O)C(OC(C)=O)CCC(=O)OC1C +520800,C/C=C/C(=O)OC1/C=C/C(O)C(OC(C)=O)CCC(=O)OC1C,349.12577,[M+Na]+,30.0,test,C/C=C/C(=O)OC1/C=C/C(O)C(OC(C)=O)CCC(=O)OC1C +520801,C/C=C/C(=O)OC1/C=C/C(O)C(OC(C)=O)CCC(=O)OC1C,349.12577,[M+Na]+,20.0,test,C/C=C/C(=O)OC1/C=C/C(O)C(OC(C)=O)CCC(=O)OC1C +520802,CC(=O)CCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,361.10595,[M+Cl]-,20.0,test,CC(=O)CCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 +520803,CC(=O)CCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,361.10595,[M+Cl]-,15.0,test,CC(=O)CCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 +520804,CC(=O)CCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,361.10595,[M+Cl]-,20.0,test,CC(=O)CCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 +520805,CC(=O)CCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,371.13476,[M+FA]-,20.0,test,CC(=O)CCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 +520806,CC(=O)CCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,371.13476,[M+FA]-,20.0,test,CC(=O)CCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 +520807,CC(=O)CCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,371.13476,[M+FA]-,60.0,test,CC(=O)CCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 +520808,CC(=O)CCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,371.13476,[M+FA]-,15.0,test,CC(=O)CCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 +520809,CC(=O)CCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,371.13476,[M+FA]-,20.0,test,CC(=O)CCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 +520810,CC(=O)CCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,344.17038,[M+NH4]+,20.0,test,CC(=O)CCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 +520811,CC(=O)CCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,344.17038,[M+NH4]+,20.0,test,CC(=O)CCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 +520812,CC(=O)CCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,344.17038,[M+NH4]+,60.0,test,CC(=O)CCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 +520813,CC(=O)CCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,344.17038,[M+NH4]+,15.0,test,CC(=O)CCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 +520814,CC(=O)CCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,344.17038,[M+NH4]+,20.0,test,CC(=O)CCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 +520815,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)OCC[C@H]21,403.12458,[M+FA]-,20.0,test,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)OCC[C@H]21 +520816,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)OCC[C@H]21,403.12458,[M+FA]-,20.0,test,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)OCC[C@H]21 +520817,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)OCC[C@H]21,403.12458,[M+FA]-,60.0,test,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)OCC[C@H]21 +520818,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)OCC[C@H]21,403.12458,[M+FA]-,15.0,test,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)OCC[C@H]21 +520819,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)OCC[C@H]21,403.12458,[M+FA]-,20.0,test,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)OCC[C@H]21 +520820,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)OCC[C@H]21,403.12458,[M+FA]-,60.0,test,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)OCC[C@H]21 +520821,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)OCC[C@H]21,403.12458,[M+FA]-,15.0,test,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)OCC[C@H]21 +520822,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)OCC[C@H]21,403.12458,[M+FA]-,20.0,test,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)OCC[C@H]21 +520823,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)OCC[C@H]21,359.13366,[M+H]+,20.0,test,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)OCC[C@H]21 +520824,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)OCC[C@H]21,359.13366,[M+H]+,20.0,test,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)OCC[C@H]21 +520825,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)OCC[C@H]21,359.13366,[M+H]+,60.0,test,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)OCC[C@H]21 +520826,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)OCC[C@H]21,359.13366,[M+H]+,15.0,test,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)OCC[C@H]21 +520827,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)OCC[C@H]21,359.13366,[M+H]+,20.0,test,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)OCC[C@H]21 +520828,COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(CCC(=O)O)cc1,357.11911,[M-H]-,20.0,test,COc1ccc(CCC(=O)O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1 +520829,COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(CCC(=O)O)cc1,357.11911,[M-H]-,20.0,test,COc1ccc(CCC(=O)O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1 +520830,COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(CCC(=O)O)cc1,357.11911,[M-H]-,60.0,test,COc1ccc(CCC(=O)O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1 +520831,COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(CCC(=O)O)cc1,357.11911,[M-H]-,30.0,test,COc1ccc(CCC(=O)O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1 +520832,COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(CCC(=O)O)cc1,357.11911,[M-H]-,20.0,test,COc1ccc(CCC(=O)O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1 +520833,COc1c(CCC(=O)O)cccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,357.11911,[M-H]-,20.0,test,COc1c(CCC(=O)O)cccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +520834,COc1c(CCC(=O)O)cccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,357.11911,[M-H]-,20.0,test,COc1c(CCC(=O)O)cccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +520835,COc1c(CCC(=O)O)cccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,357.11911,[M-H]-,60.0,test,COc1c(CCC(=O)O)cccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +520836,COc1c(CCC(=O)O)cccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,357.11911,[M-H]-,30.0,test,COc1c(CCC(=O)O)cccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +520837,COc1c(CCC(=O)O)cccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,357.11911,[M-H]-,20.0,test,COc1c(CCC(=O)O)cccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +520838,COc1c(CCC(=O)O)cccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,393.09578,[M+Cl]-,15.0,test,COc1c(CCC(=O)O)cccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +520839,COc1c(CCC(=O)O)cccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,393.09578,[M+Cl]-,15.0,test,COc1c(CCC(=O)O)cccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +520840,COc1c(CCC(=O)O)cccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,393.09578,[M+Cl]-,60.0,test,COc1c(CCC(=O)O)cccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +520841,COc1c(CCC(=O)O)cccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,393.09578,[M+Cl]-,15.0,test,COc1c(CCC(=O)O)cccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +520842,COC(=O)c1cc(OC)c(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)c(OC)c1,403.12458,[M+FA]-,15.0,test,COC(=O)c1cc(OC)c(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)c(OC)c1 +520843,COC(=O)c1cc(OC)c(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)c(OC)c1,403.12458,[M+FA]-,15.0,test,COC(=O)c1cc(OC)c(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)c(OC)c1 +520844,COC(=O)c1cc(OC)c(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)c(OC)c1,403.12458,[M+FA]-,20.0,test,COC(=O)c1cc(OC)c(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)c(OC)c1 +520845,COC(=O)c1cc(OC)c(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)c(OC)c1,403.12458,[M+FA]-,60.0,test,COC(=O)c1cc(OC)c(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)c(OC)c1 +520846,COC(=O)c1cc(OC)c(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)c(OC)c1,403.12458,[M+FA]-,15.0,test,COC(=O)c1cc(OC)c(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)c(OC)c1 +520847,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)OCC[C@H]21,403.12458,[M+FA]-,20.0,test,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)OCC[C@H]21 +520848,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)OCC[C@H]21,403.12458,[M+FA]-,20.0,test,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)OCC[C@H]21 +520849,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)OCC[C@H]21,403.12458,[M+FA]-,60.0,test,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)OCC[C@H]21 +520850,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)OCC[C@H]21,403.12458,[M+FA]-,15.0,test,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)OCC[C@H]21 +520851,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)OCC[C@H]21,403.12458,[M+FA]-,20.0,test,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)OCC[C@H]21 +520852,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)OCC[C@H]21,403.12458,[M+FA]-,60.0,test,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)OCC[C@H]21 +520853,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)OCC[C@H]21,403.12458,[M+FA]-,15.0,test,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)OCC[C@H]21 +520854,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)OCC[C@H]21,403.12458,[M+FA]-,20.0,test,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)OCC[C@H]21 +520855,COc1c(CCC(=O)O)cccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,376.1602,[M+NH4]+,20.0,test,COc1c(CCC(=O)O)cccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +520856,COc1c(CCC(=O)O)cccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,376.1602,[M+NH4]+,20.0,test,COc1c(CCC(=O)O)cccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +520857,COc1c(CCC(=O)O)cccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,376.1602,[M+NH4]+,60.0,test,COc1c(CCC(=O)O)cccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +520858,COc1c(CCC(=O)O)cccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,376.1602,[M+NH4]+,15.0,test,COc1c(CCC(=O)O)cccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +520859,COc1c(CCC(=O)O)cccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,376.1602,[M+NH4]+,20.0,test,COc1c(CCC(=O)O)cccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +520860,COc1c(CCC(=O)O)cccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,381.1156,[M+Na]+,20.0,test,COc1c(CCC(=O)O)cccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +520861,COc1c(CCC(=O)O)cccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,381.1156,[M+Na]+,20.0,test,COc1c(CCC(=O)O)cccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +520862,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)OCC[C@H]21,359.13366,[M+H]+,20.0,test,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)OCC[C@H]21 +520863,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)OCC[C@H]21,359.13366,[M+H]+,20.0,test,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)OCC[C@H]21 +520864,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)OCC[C@H]21,359.13366,[M+H]+,60.0,test,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)OCC[C@H]21 +520865,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)OCC[C@H]21,359.13366,[M+H]+,15.0,test,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)OCC[C@H]21 +520866,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)OCC[C@H]21,359.13366,[M+H]+,20.0,test,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)OCC[C@H]21 +520867,COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(CCC(=O)O)cc1,376.1602,[M+NH4]+,20.0,test,COc1ccc(CCC(=O)O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1 +520868,COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(CCC(=O)O)cc1,376.1602,[M+NH4]+,20.0,test,COc1ccc(CCC(=O)O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1 +520869,COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(CCC(=O)O)cc1,376.1602,[M+NH4]+,60.0,test,COc1ccc(CCC(=O)O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1 +520870,COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(CCC(=O)O)cc1,376.1602,[M+NH4]+,15.0,test,COc1ccc(CCC(=O)O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1 +520871,COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(CCC(=O)O)cc1,376.1602,[M+NH4]+,20.0,test,COc1ccc(CCC(=O)O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1 +520872,CC1CN(C(=O)CCOc2ccccc2Br)CCN1CCO,371.09648,[M+H]+,20.0,test,CC1CN(C(=O)CCOc2ccccc2Br)CCN1CCO +520873,CC1CN(C(=O)CCOc2ccccc2Br)CCN1CCO,371.09648,[M+H]+,20.0,test,CC1CN(C(=O)CCOc2ccccc2Br)CCN1CCO +520874,CC1CN(C(=O)CCOc2ccccc2Br)CCN1CCO,371.09648,[M+H]+,60.0,test,CC1CN(C(=O)CCOc2ccccc2Br)CCN1CCO +520875,CC1CN(C(=O)CCOc2ccccc2Br)CCN1CCO,371.09648,[M+H]+,30.0,test,CC1CN(C(=O)CCOc2ccccc2Br)CCN1CCO +520876,CC1CN(C(=O)CCOc2ccccc2Br)CCN1CCO,371.09648,[M+H]+,20.0,test,CC1CN(C(=O)CCOc2ccccc2Br)CCN1CCO +520877,CC1CN(C(=O)CCOc2ccccc2Br)CCN1CCO,371.09648,[M+H]+,60.0,test,CC1CN(C(=O)CCOc2ccccc2Br)CCN1CCO +520878,CC1CN(C(=O)CCOc2ccccc2Br)CCN1CCO,371.09648,[M+H]+,30.0,test,CC1CN(C(=O)CCOc2ccccc2Br)CCN1CCO +520879,CC1CN(C(=O)CCOc2ccccc2Br)CCN1CCO,371.09648,[M+H]+,20.0,test,CC1CN(C(=O)CCOc2ccccc2Br)CCN1CCO +520880,CC(O)C(=O)N1CCN(C(C)(CO)c2ccc(Br)cc2)CC1,371.09648,[M+H]+,20.0,test,CC(O)C(=O)N1CCN(C(C)(CO)c2ccc(Br)cc2)CC1 +520881,CC(O)C(=O)N1CCN(C(C)(CO)c2ccc(Br)cc2)CC1,371.09648,[M+H]+,20.0,test,CC(O)C(=O)N1CCN(C(C)(CO)c2ccc(Br)cc2)CC1 +520882,CC(O)C(=O)N1CCN(C(C)(CO)c2ccc(Br)cc2)CC1,371.09648,[M+H]+,60.0,test,CC(O)C(=O)N1CCN(C(C)(CO)c2ccc(Br)cc2)CC1 +520883,CC(O)C(=O)N1CCN(C(C)(CO)c2ccc(Br)cc2)CC1,371.09648,[M+H]+,15.0,test,CC(O)C(=O)N1CCN(C(C)(CO)c2ccc(Br)cc2)CC1 +520884,CC(O)C(=O)N1CCN(C(C)(CO)c2ccc(Br)cc2)CC1,371.09648,[M+H]+,20.0,test,CC(O)C(=O)N1CCN(C(C)(CO)c2ccc(Br)cc2)CC1 +520885,Cc1ccc(C(=O)C(C)CN2CCCCC2)cc1,246.18524,[M+H]+,20.0,test,Cc1ccc(C(=O)C(C)CN2CCCCC2)cc1 +520886,Cc1ccc(C(=O)C(C)CN2CCCCC2)cc1,246.18524,[M+H]+,20.0,test,Cc1ccc(C(=O)C(C)CN2CCCCC2)cc1 +520887,Cc1ccc(C(=O)C(C)CN2CCCCC2)cc1,246.18524,[M+H]+,60.0,test,Cc1ccc(C(=O)C(C)CN2CCCCC2)cc1 +520888,Cc1ccc(C(=O)C(C)CN2CCCCC2)cc1,246.18524,[M+H]+,15.0,test,Cc1ccc(C(=O)C(C)CN2CCCCC2)cc1 +520889,Cc1ccc(C(=O)C(C)CN2CCCCC2)cc1,246.18524,[M+H]+,20.0,test,Cc1ccc(C(=O)C(C)CN2CCCCC2)cc1 +520890,CS(=O)(=O)C1CCN(C(=O)C2(c3cccs3)CCCCC2)C1,342.11921,[M+H]+,20.0,test,CS(=O)(=O)C1CCN(C(=O)C2(c3cccs3)CCCCC2)C1 +520891,CS(=O)(=O)C1CCN(C(=O)C2(c3cccs3)CCCCC2)C1,342.11921,[M+H]+,20.0,test,CS(=O)(=O)C1CCN(C(=O)C2(c3cccs3)CCCCC2)C1 +520892,CS(=O)(=O)C1CCN(C(=O)C2(c3cccs3)CCCCC2)C1,342.11921,[M+H]+,60.0,test,CS(=O)(=O)C1CCN(C(=O)C2(c3cccs3)CCCCC2)C1 +520893,CS(=O)(=O)C1CCN(C(=O)C2(c3cccs3)CCCCC2)C1,342.11921,[M+H]+,30.0,test,CS(=O)(=O)C1CCN(C(=O)C2(c3cccs3)CCCCC2)C1 +520894,CS(=O)(=O)C1CCN(C(=O)C2(c3cccs3)CCCCC2)C1,342.11921,[M+H]+,20.0,test,CS(=O)(=O)C1CCN(C(=O)C2(c3cccs3)CCCCC2)C1 +520895,CCOc1ccccc1S(=O)(=O)N1C2CCC1CC(SC)C2,342.11921,[M+H]+,20.0,test,CCOc1ccccc1S(=O)(=O)N1C2CCC1CC(SC)C2 +520896,CCOc1ccccc1S(=O)(=O)N1C2CCC1CC(SC)C2,342.11921,[M+H]+,20.0,test,CCOc1ccccc1S(=O)(=O)N1C2CCC1CC(SC)C2 +520897,CCOc1ccccc1S(=O)(=O)N1C2CCC1CC(SC)C2,342.11921,[M+H]+,60.0,test,CCOc1ccccc1S(=O)(=O)N1C2CCC1CC(SC)C2 +520898,CCOc1ccccc1S(=O)(=O)N1C2CCC1CC(SC)C2,342.11921,[M+H]+,30.0,test,CCOc1ccccc1S(=O)(=O)N1C2CCC1CC(SC)C2 +520899,CCOc1ccccc1S(=O)(=O)N1C2CCC1CC(SC)C2,342.11921,[M+H]+,20.0,test,CCOc1ccccc1S(=O)(=O)N1C2CCC1CC(SC)C2 +520900,CCOc1ccccc1S(=O)(=O)N1C2CCC1CC(SC)C2,342.11921,[M+H]+,60.0,test,CCOc1ccccc1S(=O)(=O)N1C2CCC1CC(SC)C2 +520901,CCOc1ccccc1S(=O)(=O)N1C2CCC1CC(SC)C2,342.11921,[M+H]+,30.0,test,CCOc1ccccc1S(=O)(=O)N1C2CCC1CC(SC)C2 +520902,CCOc1ccccc1S(=O)(=O)N1C2CCC1CC(SC)C2,342.11921,[M+H]+,20.0,test,CCOc1ccccc1S(=O)(=O)N1C2CCC1CC(SC)C2 +520903,Cc1ncnc(N2CCN(C(=O)NC3CCCCC3)CC2)c1F,322.20376,[M+H]+,20.0,test,Cc1ncnc(N2CCN(C(=O)NC3CCCCC3)CC2)c1F +520904,Cc1ncnc(N2CCN(C(=O)NC3CCCCC3)CC2)c1F,322.20376,[M+H]+,20.0,test,Cc1ncnc(N2CCN(C(=O)NC3CCCCC3)CC2)c1F +520905,Cc1ncnc(N2CCN(C(=O)NC3CCCCC3)CC2)c1F,322.20376,[M+H]+,30.0,test,Cc1ncnc(N2CCN(C(=O)NC3CCCCC3)CC2)c1F +520906,Cc1ncnc(N2CCN(C(=O)NC3CCCCC3)CC2)c1F,322.20376,[M+H]+,60.0,test,Cc1ncnc(N2CCN(C(=O)NC3CCCCC3)CC2)c1F +520907,Cc1ncnc(N2CCN(C(=O)NC3CCCCC3)CC2)c1F,322.20376,[M+H]+,20.0,test,Cc1ncnc(N2CCN(C(=O)NC3CCCCC3)CC2)c1F +520908,Cc1ncnc(N2CCN(C(=O)NC3CCCCC3)CC2)c1F,322.20376,[M+H]+,45.0,test,Cc1ncnc(N2CCN(C(=O)NC3CCCCC3)CC2)c1F +520909,Cc1ncnc(N2CCN(C(=O)NC3CCCCC3)CC2)c1F,322.20376,[M+H]+,60.0,test,Cc1ncnc(N2CCN(C(=O)NC3CCCCC3)CC2)c1F +520910,Cc1ncnc(N2CCN(C(=O)NC3CCCCC3)CC2)c1F,322.20376,[M+H]+,20.0,test,Cc1ncnc(N2CCN(C(=O)NC3CCCCC3)CC2)c1F +520911,COc1ccc(CCC(=O)N(C)C2CCNCC2)cc1,311.15318,[M+Cl]-,60.0,test,COc1ccc(CCC(=O)N(C)C2CCNCC2)cc1 +520912,COc1ccc(CCC(=O)N(C)C2CCNCC2)cc1,311.15318,[M+Cl]-,60.0,test,COc1ccc(CCC(=O)N(C)C2CCNCC2)cc1 +520913,COc1ccc(CCC(=O)N(C)C2CCNCC2)cc1,311.15318,[M+Cl]-,20.0,test,COc1ccc(CCC(=O)N(C)C2CCNCC2)cc1 +520914,COc1ccc(CCC(=O)N(C)C2CCNCC2)cc1,311.15318,[M+Cl]-,60.0,test,COc1ccc(CCC(=O)N(C)C2CCNCC2)cc1 +520915,COc1ccc(CCC(=O)N(C)C2CCNCC2)cc1,311.15318,[M+Cl]-,60.0,test,COc1ccc(CCC(=O)N(C)C2CCNCC2)cc1 +520916,CC(C)(C)c1ccc(C(=O)N2CCNCC(O)C2)cc1,259.18049,[M+H-H2O]+,20.0,test,CC(C)(C)c1ccc(C(=O)N2CCNCC(O)C2)cc1 +520917,CC(C)(C)c1ccc(C(=O)N2CCNCC(O)C2)cc1,259.18049,[M+H-H2O]+,20.0,test,CC(C)(C)c1ccc(C(=O)N2CCNCC(O)C2)cc1 +520918,CC(C)(C)c1ccc(C(=O)N2CCNCC(O)C2)cc1,259.18049,[M+H-H2O]+,60.0,test,CC(C)(C)c1ccc(C(=O)N2CCNCC(O)C2)cc1 +520919,CC(C)(C)c1ccc(C(=O)N2CCNCC(O)C2)cc1,259.18049,[M+H-H2O]+,15.0,test,CC(C)(C)c1ccc(C(=O)N2CCNCC(O)C2)cc1 +520920,CC(C)(C)c1ccc(C(=O)N2CCNCC(O)C2)cc1,259.18049,[M+H-H2O]+,20.0,test,CC(C)(C)c1ccc(C(=O)N2CCNCC(O)C2)cc1 +520921,CC(C)(C)c1ccc(C(=O)N2CCNCC(O)C2)cc1,277.19105,[M+H]+,20.0,test,CC(C)(C)c1ccc(C(=O)N2CCNCC(O)C2)cc1 +520922,CC(C)(C)c1ccc(C(=O)N2CCNCC(O)C2)cc1,277.19105,[M+H]+,20.0,test,CC(C)(C)c1ccc(C(=O)N2CCNCC(O)C2)cc1 +520923,CC(C)(C)c1ccc(C(=O)N2CCNCC(O)C2)cc1,277.19105,[M+H]+,60.0,test,CC(C)(C)c1ccc(C(=O)N2CCNCC(O)C2)cc1 +520924,CC(C)(C)c1ccc(C(=O)N2CCNCC(O)C2)cc1,277.19105,[M+H]+,30.0,test,CC(C)(C)c1ccc(C(=O)N2CCNCC(O)C2)cc1 +520925,CC(C)(C)c1ccc(C(=O)N2CCNCC(O)C2)cc1,277.19105,[M+H]+,20.0,test,CC(C)(C)c1ccc(C(=O)N2CCNCC(O)C2)cc1 +520926,CC(C)(C)c1ccc(C(=O)N2CCNCC(O)C2)cc1,277.19105,[M+H]+,60.0,test,CC(C)(C)c1ccc(C(=O)N2CCNCC(O)C2)cc1 +520927,CC(C)(C)c1ccc(C(=O)N2CCNCC(O)C2)cc1,277.19105,[M+H]+,30.0,test,CC(C)(C)c1ccc(C(=O)N2CCNCC(O)C2)cc1 +520928,CC(C)(C)c1ccc(C(=O)N2CCNCC(O)C2)cc1,277.19105,[M+H]+,20.0,test,CC(C)(C)c1ccc(C(=O)N2CCNCC(O)C2)cc1 +520929,CC1CCCCC1CNC(=O)c1noc2c1CCCC2,277.19105,[M+H]+,20.0,test,CC1CCCCC1CNC(=O)c1noc2c1CCCC2 +520930,CC1CCCCC1CNC(=O)c1noc2c1CCCC2,277.19105,[M+H]+,20.0,test,CC1CCCCC1CNC(=O)c1noc2c1CCCC2 +520931,CC1CCCCC1CNC(=O)c1noc2c1CCCC2,277.19105,[M+H]+,60.0,test,CC1CCCCC1CNC(=O)c1noc2c1CCCC2 +520932,CC1CCCCC1CNC(=O)c1noc2c1CCCC2,277.19105,[M+H]+,30.0,test,CC1CCCCC1CNC(=O)c1noc2c1CCCC2 +520933,CC1CCCCC1CNC(=O)c1noc2c1CCCC2,277.19105,[M+H]+,20.0,test,CC1CCCCC1CNC(=O)c1noc2c1CCCC2 +520934,CC1CCCCC1CNC(=O)c1noc2c1CCCC2,277.19105,[M+H]+,60.0,test,CC1CCCCC1CNC(=O)c1noc2c1CCCC2 +520935,CC1CCCCC1CNC(=O)c1noc2c1CCCC2,277.19105,[M+H]+,30.0,test,CC1CCCCC1CNC(=O)c1noc2c1CCCC2 +520936,CC1CCCCC1CNC(=O)c1noc2c1CCCC2,277.19105,[M+H]+,20.0,test,CC1CCCCC1CNC(=O)c1noc2c1CCCC2 +520937,CC(C)OC1CCN(C(=O)CCc2cnccc2)CC1,277.19105,[M+H]+,20.0,test,CC(C)OC1CCN(C(=O)CCc2cccnc2)CC1 +520938,CC(C)OC1CCN(C(=O)CCc2cnccc2)CC1,277.19105,[M+H]+,20.0,test,CC(C)OC1CCN(C(=O)CCc2cccnc2)CC1 +520939,CC(C)OC1CCN(C(=O)CCc2cnccc2)CC1,277.19105,[M+H]+,30.0,test,CC(C)OC1CCN(C(=O)CCc2cccnc2)CC1 +520940,CC(C)OC1CCN(C(=O)CCc2cnccc2)CC1,277.19105,[M+H]+,60.0,test,CC(C)OC1CCN(C(=O)CCc2cccnc2)CC1 +520941,CC(C)OC1CCN(C(=O)CCc2cnccc2)CC1,277.19105,[M+H]+,15.0,test,CC(C)OC1CCN(C(=O)CCc2cccnc2)CC1 +520942,CC(C)OC1CCN(C(=O)CCc2cnccc2)CC1,277.19105,[M+H]+,20.0,test,CC(C)OC1CCN(C(=O)CCc2cccnc2)CC1 +520943,CC(C)OC1CCN(C(=O)CCc2cnccc2)CC1,277.19105,[M+H]+,60.0,test,CC(C)OC1CCN(C(=O)CCc2cccnc2)CC1 +520944,CC(C)OC1CCN(C(=O)CCc2cnccc2)CC1,277.19105,[M+H]+,20.0,test,CC(C)OC1CCN(C(=O)CCc2cccnc2)CC1 +520945,CCO[C@@H]1CCCC[C@H]1NC(=O)c1c(C)cc(C)cn1,277.19105,[M+H]+,20.0,test,CCO[C@@H]1CCCC[C@H]1NC(=O)c1ncc(C)cc1C +520946,CCO[C@@H]1CCCC[C@H]1NC(=O)c1c(C)cc(C)cn1,277.19105,[M+H]+,20.0,test,CCO[C@@H]1CCCC[C@H]1NC(=O)c1ncc(C)cc1C +520947,CCO[C@@H]1CCCC[C@H]1NC(=O)c1c(C)cc(C)cn1,277.19105,[M+H]+,60.0,test,CCO[C@@H]1CCCC[C@H]1NC(=O)c1ncc(C)cc1C +520948,CCO[C@@H]1CCCC[C@H]1NC(=O)c1c(C)cc(C)cn1,277.19105,[M+H]+,30.0,test,CCO[C@@H]1CCCC[C@H]1NC(=O)c1ncc(C)cc1C +520949,CCO[C@@H]1CCCC[C@H]1NC(=O)c1c(C)cc(C)cn1,277.19105,[M+H]+,20.0,test,CCO[C@@H]1CCCC[C@H]1NC(=O)c1ncc(C)cc1C +520950,CCO[C@@H]1CCCC[C@H]1NC(=O)c1c(C)cc(C)cn1,277.19105,[M+H]+,60.0,test,CCO[C@@H]1CCCC[C@H]1NC(=O)c1ncc(C)cc1C +520951,CCO[C@@H]1CCCC[C@H]1NC(=O)c1c(C)cc(C)cn1,277.19105,[M+H]+,30.0,test,CCO[C@@H]1CCCC[C@H]1NC(=O)c1ncc(C)cc1C +520952,CCO[C@@H]1CCCC[C@H]1NC(=O)c1c(C)cc(C)cn1,277.19105,[M+H]+,20.0,test,CCO[C@@H]1CCCC[C@H]1NC(=O)c1ncc(C)cc1C +520953,COc1ccc(CCC(=O)N(C)C2CCNCC2)cc1,277.19105,[M+H]+,20.0,test,COc1ccc(CCC(=O)N(C)C2CCNCC2)cc1 +520954,COc1ccc(CCC(=O)N(C)C2CCNCC2)cc1,277.19105,[M+H]+,20.0,test,COc1ccc(CCC(=O)N(C)C2CCNCC2)cc1 +520955,COc1ccc(CCC(=O)N(C)C2CCNCC2)cc1,277.19105,[M+H]+,60.0,test,COc1ccc(CCC(=O)N(C)C2CCNCC2)cc1 +520956,COc1ccc(CCC(=O)N(C)C2CCNCC2)cc1,277.19105,[M+H]+,30.0,test,COc1ccc(CCC(=O)N(C)C2CCNCC2)cc1 +520957,COc1ccc(CCC(=O)N(C)C2CCNCC2)cc1,277.19105,[M+H]+,20.0,test,COc1ccc(CCC(=O)N(C)C2CCNCC2)cc1 +520958,COc1ccc(CCC(=O)N(C)C2CCNCC2)cc1,277.19105,[M+H]+,60.0,test,COc1ccc(CCC(=O)N(C)C2CCNCC2)cc1 +520959,COc1ccc(CCC(=O)N(C)C2CCNCC2)cc1,277.19105,[M+H]+,30.0,test,COc1ccc(CCC(=O)N(C)C2CCNCC2)cc1 +520960,COc1ccc(CCC(=O)N(C)C2CCNCC2)cc1,277.19105,[M+H]+,20.0,test,COc1ccc(CCC(=O)N(C)C2CCNCC2)cc1 +520961,Cc1noc(C2CCCN2C(=O)C2CCCCCC2)c1,277.19105,[M+H]+,20.0,test,Cc1cc(C2CCCN2C(=O)C2CCCCCC2)on1 +520962,Cc1noc(C2CCCN2C(=O)C2CCCCCC2)c1,277.19105,[M+H]+,20.0,test,Cc1cc(C2CCCN2C(=O)C2CCCCCC2)on1 +520963,Cc1noc(C2CCCN2C(=O)C2CCCCCC2)c1,277.19105,[M+H]+,60.0,test,Cc1cc(C2CCCN2C(=O)C2CCCCCC2)on1 +520964,Cc1noc(C2CCCN2C(=O)C2CCCCCC2)c1,277.19105,[M+H]+,30.0,test,Cc1cc(C2CCCN2C(=O)C2CCCCCC2)on1 +520965,Cc1noc(C2CCCN2C(=O)C2CCCCCC2)c1,277.19105,[M+H]+,20.0,test,Cc1cc(C2CCCN2C(=O)C2CCCCCC2)on1 +520966,Cc1noc(C2CCCN2C(=O)C2CCCCCC2)c1,277.19105,[M+H]+,60.0,test,Cc1cc(C2CCCN2C(=O)C2CCCCCC2)on1 +520967,Cc1noc(C2CCCN2C(=O)C2CCCCCC2)c1,277.19105,[M+H]+,30.0,test,Cc1cc(C2CCCN2C(=O)C2CCCCCC2)on1 +520968,Cc1noc(C2CCCN2C(=O)C2CCCCCC2)c1,277.19105,[M+H]+,20.0,test,Cc1cc(C2CCCN2C(=O)C2CCCCCC2)on1 +520969,COc1ccc(C2C(CNC(C)=O)CCCN2C)cc1,259.18049,[M+H-H2O]+,30.0,test,COc1ccc(C2C(CNC(C)=O)CCCN2C)cc1 +520970,COc1ccc(C2C(CNC(C)=O)CCCN2C)cc1,259.18049,[M+H-H2O]+,30.0,test,COc1ccc(C2C(CNC(C)=O)CCCN2C)cc1 +520971,COc1ccc(C2C(CNC(C)=O)CCCN2C)cc1,259.18049,[M+H-H2O]+,20.0,test,COc1ccc(C2C(CNC(C)=O)CCCN2C)cc1 +520972,COc1ccc(C2C(CNC(C)=O)CCCN2C)cc1,259.18049,[M+H-H2O]+,60.0,test,COc1ccc(C2C(CNC(C)=O)CCCN2C)cc1 +520973,COc1ccc(C2C(CNC(C)=O)CCCN2C)cc1,259.18049,[M+H-H2O]+,30.0,test,COc1ccc(C2C(CNC(C)=O)CCCN2C)cc1 +520974,COc1ccc(C2C(CNC(C)=O)CCCN2C)cc1,277.19105,[M+H]+,20.0,test,COc1ccc(C2C(CNC(C)=O)CCCN2C)cc1 +520975,COc1ccc(C2C(CNC(C)=O)CCCN2C)cc1,277.19105,[M+H]+,20.0,test,COc1ccc(C2C(CNC(C)=O)CCCN2C)cc1 +520976,COc1ccc(C2C(CNC(C)=O)CCCN2C)cc1,277.19105,[M+H]+,60.0,test,COc1ccc(C2C(CNC(C)=O)CCCN2C)cc1 +520977,COc1ccc(C2C(CNC(C)=O)CCCN2C)cc1,277.19105,[M+H]+,30.0,test,COc1ccc(C2C(CNC(C)=O)CCCN2C)cc1 +520978,COc1ccc(C2C(CNC(C)=O)CCCN2C)cc1,277.19105,[M+H]+,20.0,test,COc1ccc(C2C(CNC(C)=O)CCCN2C)cc1 +520979,COc1ccc(C2C(CNC(C)=O)CCCN2C)cc1,277.19105,[M+H]+,60.0,test,COc1ccc(C2C(CNC(C)=O)CCCN2C)cc1 +520980,COc1ccc(C2C(CNC(C)=O)CCCN2C)cc1,277.19105,[M+H]+,30.0,test,COc1ccc(C2C(CNC(C)=O)CCCN2C)cc1 +520981,COc1ccc(C2C(CNC(C)=O)CCCN2C)cc1,277.19105,[M+H]+,20.0,test,COc1ccc(C2C(CNC(C)=O)CCCN2C)cc1 +520982,Cc1ccccc1NC(=O)CN1CCCC1CC(C)O,277.19105,[M+H]+,20.0,test,Cc1ccccc1NC(=O)CN1CCCC1CC(C)O +520983,Cc1ccccc1NC(=O)CN1CCCC1CC(C)O,277.19105,[M+H]+,20.0,test,Cc1ccccc1NC(=O)CN1CCCC1CC(C)O +520984,Cc1ccccc1NC(=O)CN1CCCC1CC(C)O,277.19105,[M+H]+,60.0,test,Cc1ccccc1NC(=O)CN1CCCC1CC(C)O +520985,Cc1ccccc1NC(=O)CN1CCCC1CC(C)O,277.19105,[M+H]+,30.0,test,Cc1ccccc1NC(=O)CN1CCCC1CC(C)O +520986,Cc1ccccc1NC(=O)CN1CCCC1CC(C)O,277.19105,[M+H]+,20.0,test,Cc1ccccc1NC(=O)CN1CCCC1CC(C)O +520987,Cc1ccccc1NC(=O)CN1CCCC1CC(C)O,277.19105,[M+H]+,60.0,test,Cc1ccccc1NC(=O)CN1CCCC1CC(C)O +520988,Cc1ccccc1NC(=O)CN1CCCC1CC(C)O,277.19105,[M+H]+,30.0,test,Cc1ccccc1NC(=O)CN1CCCC1CC(C)O +520989,Cc1ccccc1NC(=O)CN1CCCC1CC(C)O,277.19105,[M+H]+,20.0,test,Cc1ccccc1NC(=O)CN1CCCC1CC(C)O +520990,CN(C)CCOc1cccc(NC(=O)C2CCCC2)c1,277.19105,[M+H]+,20.0,test,CN(C)CCOc1cccc(NC(=O)C2CCCC2)c1 +520991,CN(C)CCOc1cccc(NC(=O)C2CCCC2)c1,277.19105,[M+H]+,20.0,test,CN(C)CCOc1cccc(NC(=O)C2CCCC2)c1 +520992,CN(C)CCOc1cccc(NC(=O)C2CCCC2)c1,277.19105,[M+H]+,60.0,test,CN(C)CCOc1cccc(NC(=O)C2CCCC2)c1 +520993,CN(C)CCOc1cccc(NC(=O)C2CCCC2)c1,277.19105,[M+H]+,30.0,test,CN(C)CCOc1cccc(NC(=O)C2CCCC2)c1 +520994,CN(C)CCOc1cccc(NC(=O)C2CCCC2)c1,277.19105,[M+H]+,20.0,test,CN(C)CCOc1cccc(NC(=O)C2CCCC2)c1 +520995,CN(C)CCOc1cccc(NC(=O)C2CCCC2)c1,277.19105,[M+H]+,60.0,test,CN(C)CCOc1cccc(NC(=O)C2CCCC2)c1 +520996,CN(C)CCOc1cccc(NC(=O)C2CCCC2)c1,277.19105,[M+H]+,30.0,test,CN(C)CCOc1cccc(NC(=O)C2CCCC2)c1 +520997,CN(C)CCOc1cccc(NC(=O)C2CCCC2)c1,277.19105,[M+H]+,20.0,test,CN(C)CCOc1cccc(NC(=O)C2CCCC2)c1 +520998,CN(C(=O)[C@H](N)CCc1ccccc1)C1CCOCC1,277.19105,[M+H]+,20.0,test,CN(C(=O)[C@H](N)CCc1ccccc1)C1CCOCC1 +520999,CN(C(=O)[C@H](N)CCc1ccccc1)C1CCOCC1,277.19105,[M+H]+,20.0,test,CN(C(=O)[C@H](N)CCc1ccccc1)C1CCOCC1 +521000,CN(C(=O)[C@H](N)CCc1ccccc1)C1CCOCC1,277.19105,[M+H]+,60.0,test,CN(C(=O)[C@H](N)CCc1ccccc1)C1CCOCC1 +521001,CN(C(=O)[C@H](N)CCc1ccccc1)C1CCOCC1,277.19105,[M+H]+,30.0,test,CN(C(=O)[C@H](N)CCc1ccccc1)C1CCOCC1 +521002,CN(C(=O)[C@H](N)CCc1ccccc1)C1CCOCC1,277.19105,[M+H]+,20.0,test,CN(C(=O)[C@H](N)CCc1ccccc1)C1CCOCC1 +521003,CN(C(=O)[C@H](N)CCc1ccccc1)C1CCOCC1,277.19105,[M+H]+,60.0,test,CN(C(=O)[C@H](N)CCc1ccccc1)C1CCOCC1 +521004,CN(C(=O)[C@H](N)CCc1ccccc1)C1CCOCC1,277.19105,[M+H]+,30.0,test,CN(C(=O)[C@H](N)CCc1ccccc1)C1CCOCC1 +521005,CN(C(=O)[C@H](N)CCc1ccccc1)C1CCOCC1,277.19105,[M+H]+,20.0,test,CN(C(=O)[C@H](N)CCc1ccccc1)C1CCOCC1 +521006,CCc1c(C)[nH]c2c1C(=O)C(CN1CCOCC1)CC2,277.19105,[M+H]+,20.0,test,CCc1c(C)[nH]c2c1C(=O)C(CN1CCOCC1)CC2 +521007,CCc1c(C)[nH]c2c1C(=O)C(CN1CCOCC1)CC2,277.19105,[M+H]+,20.0,test,CCc1c(C)[nH]c2c1C(=O)C(CN1CCOCC1)CC2 +521008,CCc1c(C)[nH]c2c1C(=O)C(CN1CCOCC1)CC2,277.19105,[M+H]+,60.0,test,CCc1c(C)[nH]c2c1C(=O)C(CN1CCOCC1)CC2 +521009,CCc1c(C)[nH]c2c1C(=O)C(CN1CCOCC1)CC2,277.19105,[M+H]+,30.0,test,CCc1c(C)[nH]c2c1C(=O)C(CN1CCOCC1)CC2 +521010,CCc1c(C)[nH]c2c1C(=O)C(CN1CCOCC1)CC2,277.19105,[M+H]+,20.0,test,CCc1c(C)[nH]c2c1C(=O)C(CN1CCOCC1)CC2 +521011,CCc1c(C)[nH]c2c1C(=O)C(CN1CCOCC1)CC2,277.19105,[M+H]+,60.0,test,CCc1c(C)[nH]c2c1C(=O)C(CN1CCOCC1)CC2 +521012,CCc1c(C)[nH]c2c1C(=O)C(CN1CCOCC1)CC2,277.19105,[M+H]+,30.0,test,CCc1c(C)[nH]c2c1C(=O)C(CN1CCOCC1)CC2 +521013,CCc1c(C)[nH]c2c1C(=O)C(CN1CCOCC1)CC2,277.19105,[M+H]+,20.0,test,CCc1c(C)[nH]c2c1C(=O)C(CN1CCOCC1)CC2 +521014,CCc1c(C)[nH]c2c1C(=O)C(CN1CCOCC1)CC2,275.1765,[M-H]-,20.0,test,CCc1c(C)[nH]c2c1C(=O)C(CN1CCOCC1)CC2 +521015,CCc1c(C)[nH]c2c1C(=O)C(CN1CCOCC1)CC2,275.1765,[M-H]-,20.0,test,CCc1c(C)[nH]c2c1C(=O)C(CN1CCOCC1)CC2 +521016,CCc1c(C)[nH]c2c1C(=O)C(CN1CCOCC1)CC2,275.1765,[M-H]-,60.0,test,CCc1c(C)[nH]c2c1C(=O)C(CN1CCOCC1)CC2 +521017,CCc1c(C)[nH]c2c1C(=O)C(CN1CCOCC1)CC2,275.1765,[M-H]-,20.0,test,CCc1c(C)[nH]c2c1C(=O)C(CN1CCOCC1)CC2 +521018,CCc1c(C)[nH]c2c1C(=O)C(CN1CCOCC1)CC2,275.1765,[M-H]-,60.0,test,CCc1c(C)[nH]c2c1C(=O)C(CN1CCOCC1)CC2 +521019,CCc1c(C)[nH]c2c1C(=O)C(CN1CCOCC1)CC2,277.19105,[M+H]+,20.0,test,CCc1c(C)[nH]c2c1C(=O)C(CN1CCOCC1)CC2 +521020,CCc1c(C)[nH]c2c1C(=O)C(CN1CCOCC1)CC2,277.19105,[M+H]+,20.0,test,CCc1c(C)[nH]c2c1C(=O)C(CN1CCOCC1)CC2 +521021,CCc1c(C)[nH]c2c1C(=O)C(CN1CCOCC1)CC2,277.19105,[M+H]+,60.0,test,CCc1c(C)[nH]c2c1C(=O)C(CN1CCOCC1)CC2 +521022,CCc1c(C)[nH]c2c1C(=O)C(CN1CCOCC1)CC2,277.19105,[M+H]+,30.0,test,CCc1c(C)[nH]c2c1C(=O)C(CN1CCOCC1)CC2 +521023,CCc1c(C)[nH]c2c1C(=O)C(CN1CCOCC1)CC2,277.19105,[M+H]+,20.0,test,CCc1c(C)[nH]c2c1C(=O)C(CN1CCOCC1)CC2 +521024,CCc1c(C)[nH]c2c1C(=O)C(CN1CCOCC1)CC2,277.19105,[M+H]+,60.0,test,CCc1c(C)[nH]c2c1C(=O)C(CN1CCOCC1)CC2 +521025,CCc1c(C)[nH]c2c1C(=O)C(CN1CCOCC1)CC2,277.19105,[M+H]+,30.0,test,CCc1c(C)[nH]c2c1C(=O)C(CN1CCOCC1)CC2 +521026,CCc1c(C)[nH]c2c1C(=O)C(CN1CCOCC1)CC2,277.19105,[M+H]+,20.0,test,CCc1c(C)[nH]c2c1C(=O)C(CN1CCOCC1)CC2 +521027,CC(C)(C)OC(=O)NC1CCN(Cc2ccccc2)C1,277.19105,[M+H]+,20.0,test,CC(C)(C)OC(=O)NC1CCN(Cc2ccccc2)C1 +521028,CC(C)(C)OC(=O)NC1CCN(Cc2ccccc2)C1,277.19105,[M+H]+,20.0,test,CC(C)(C)OC(=O)NC1CCN(Cc2ccccc2)C1 +521029,CC(C)(C)OC(=O)NC1CCN(Cc2ccccc2)C1,277.19105,[M+H]+,15.0,test,CC(C)(C)OC(=O)NC1CCN(Cc2ccccc2)C1 +521030,CC(C)(C)OC(=O)NC1CCN(Cc2ccccc2)C1,277.19105,[M+H]+,60.0,test,CC(C)(C)OC(=O)NC1CCN(Cc2ccccc2)C1 +521031,CC(C)(C)OC(=O)NC1CCN(Cc2ccccc2)C1,277.19105,[M+H]+,30.0,test,CC(C)(C)OC(=O)NC1CCN(Cc2ccccc2)C1 +521032,CC(C)(C)OC(=O)NC1CCN(Cc2ccccc2)C1,277.19105,[M+H]+,20.0,test,CC(C)(C)OC(=O)NC1CCN(Cc2ccccc2)C1 +521033,CC(C)(C)OC(=O)NC1CCN(Cc2ccccc2)C1,277.19105,[M+H]+,60.0,test,CC(C)(C)OC(=O)NC1CCN(Cc2ccccc2)C1 +521034,CC(C)(C)OC(=O)NC1CCN(Cc2ccccc2)C1,277.19105,[M+H]+,20.0,test,CC(C)(C)OC(=O)NC1CCN(Cc2ccccc2)C1 +521035,CC(C)(C)OC(=O)N1CCNC[C@H]1Cc1ccccc1,277.19105,[M+H]+,15.0,test,CC(C)(C)OC(=O)N1CCNC[C@H]1Cc1ccccc1 +521036,CC(C)(C)OC(=O)N1CCNC[C@H]1Cc1ccccc1,277.19105,[M+H]+,15.0,test,CC(C)(C)OC(=O)N1CCNC[C@H]1Cc1ccccc1 +521037,CC(C)(C)OC(=O)N1CCNC[C@H]1Cc1ccccc1,277.19105,[M+H]+,20.0,test,CC(C)(C)OC(=O)N1CCNC[C@H]1Cc1ccccc1 +521038,CC(C)(C)OC(=O)N1CCNC[C@H]1Cc1ccccc1,277.19105,[M+H]+,60.0,test,CC(C)(C)OC(=O)N1CCNC[C@H]1Cc1ccccc1 +521039,CC(C)(C)OC(=O)N1CCNC[C@H]1Cc1ccccc1,277.19105,[M+H]+,15.0,test,CC(C)(C)OC(=O)N1CCNC[C@H]1Cc1ccccc1 +521040,CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)CC1,277.19105,[M+H]+,20.0,test,CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)CC1 +521041,CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)CC1,277.19105,[M+H]+,20.0,test,CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)CC1 +521042,CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)CC1,277.19105,[M+H]+,60.0,test,CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)CC1 +521043,CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)CC1,277.19105,[M+H]+,15.0,test,CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)CC1 +521044,CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)CC1,277.19105,[M+H]+,20.0,test,CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)CC1 +521045,CC(C)(C)OC(=O)N1CCN[C@H](Cc2ccccc2)C1,277.19105,[M+H]+,20.0,test,CC(C)(C)OC(=O)N1CCN[C@H](Cc2ccccc2)C1 +521046,CC(C)(C)OC(=O)N1CCN[C@H](Cc2ccccc2)C1,277.19105,[M+H]+,20.0,test,CC(C)(C)OC(=O)N1CCN[C@H](Cc2ccccc2)C1 +521047,CC(C)(C)OC(=O)N1CCN[C@H](Cc2ccccc2)C1,277.19105,[M+H]+,60.0,test,CC(C)(C)OC(=O)N1CCN[C@H](Cc2ccccc2)C1 +521048,CC(C)(C)OC(=O)N1CCN[C@H](Cc2ccccc2)C1,277.19105,[M+H]+,15.0,test,CC(C)(C)OC(=O)N1CCN[C@H](Cc2ccccc2)C1 +521049,CC(C)(C)OC(=O)N1CCN[C@H](Cc2ccccc2)C1,277.19105,[M+H]+,20.0,test,CC(C)(C)OC(=O)N1CCN[C@H](Cc2ccccc2)C1 +521050,CC(C)(C)OC(=O)N1CCN[C@@H](Cc2ccccc2)C1,277.19105,[M+H]+,20.0,test,CC(C)(C)OC(=O)N1CCN[C@@H](Cc2ccccc2)C1 +521051,CC(C)(C)OC(=O)N1CCN[C@@H](Cc2ccccc2)C1,277.19105,[M+H]+,20.0,test,CC(C)(C)OC(=O)N1CCN[C@@H](Cc2ccccc2)C1 +521052,CC(C)(C)OC(=O)N1CCN[C@@H](Cc2ccccc2)C1,277.19105,[M+H]+,60.0,test,CC(C)(C)OC(=O)N1CCN[C@@H](Cc2ccccc2)C1 +521053,CC(C)(C)OC(=O)N1CCN[C@@H](Cc2ccccc2)C1,277.19105,[M+H]+,15.0,test,CC(C)(C)OC(=O)N1CCN[C@@H](Cc2ccccc2)C1 +521054,CC(C)(C)OC(=O)N1CCN[C@@H](Cc2ccccc2)C1,277.19105,[M+H]+,20.0,test,CC(C)(C)OC(=O)N1CCN[C@@H](Cc2ccccc2)C1 +521055,CC(C)(C)OC(=O)N1CCC(N)(c2ccccc2)CC1,277.19105,[M+H]+,20.0,test,CC(C)(C)OC(=O)N1CCC(N)(c2ccccc2)CC1 +521056,CC(C)(C)OC(=O)N1CCC(N)(c2ccccc2)CC1,277.19105,[M+H]+,20.0,test,CC(C)(C)OC(=O)N1CCC(N)(c2ccccc2)CC1 +521057,CC(C)(C)OC(=O)N1CCC(N)(c2ccccc2)CC1,277.19105,[M+H]+,60.0,test,CC(C)(C)OC(=O)N1CCC(N)(c2ccccc2)CC1 +521058,CC(C)(C)OC(=O)N1CCC(N)(c2ccccc2)CC1,277.19105,[M+H]+,30.0,test,CC(C)(C)OC(=O)N1CCC(N)(c2ccccc2)CC1 +521059,CC(C)(C)OC(=O)N1CCC(N)(c2ccccc2)CC1,277.19105,[M+H]+,20.0,test,CC(C)(C)OC(=O)N1CCC(N)(c2ccccc2)CC1 +521060,CC(C)(C)OC(=O)N[C@@H]1CCN(Cc2ccccc2)C1,277.19105,[M+H]+,20.0,test,CC(C)(C)OC(=O)N[C@@H]1CCN(Cc2ccccc2)C1 +521061,CC(C)(C)OC(=O)N[C@@H]1CCN(Cc2ccccc2)C1,277.19105,[M+H]+,20.0,test,CC(C)(C)OC(=O)N[C@@H]1CCN(Cc2ccccc2)C1 +521062,CC(C)(C)OC(=O)N[C@@H]1CCN(Cc2ccccc2)C1,277.19105,[M+H]+,15.0,test,CC(C)(C)OC(=O)N[C@@H]1CCN(Cc2ccccc2)C1 +521063,CC(C)(C)OC(=O)N[C@@H]1CCN(Cc2ccccc2)C1,277.19105,[M+H]+,60.0,test,CC(C)(C)OC(=O)N[C@@H]1CCN(Cc2ccccc2)C1 +521064,CC(C)(C)OC(=O)N[C@@H]1CCN(Cc2ccccc2)C1,277.19105,[M+H]+,30.0,test,CC(C)(C)OC(=O)N[C@@H]1CCN(Cc2ccccc2)C1 +521065,CC(C)(C)OC(=O)N[C@@H]1CCN(Cc2ccccc2)C1,277.19105,[M+H]+,20.0,test,CC(C)(C)OC(=O)N[C@@H]1CCN(Cc2ccccc2)C1 +521066,CC(C)(C)OC(=O)N[C@@H]1CCN(Cc2ccccc2)C1,277.19105,[M+H]+,60.0,test,CC(C)(C)OC(=O)N[C@@H]1CCN(Cc2ccccc2)C1 +521067,CC(C)(C)OC(=O)N[C@@H]1CCN(Cc2ccccc2)C1,277.19105,[M+H]+,20.0,test,CC(C)(C)OC(=O)N[C@@H]1CCN(Cc2ccccc2)C1 +521068,CC(C)(C)OC(=O)N1CCNC[C@@H]1Cc1ccccc1,277.19105,[M+H]+,20.0,test,CC(C)(C)OC(=O)N1CCNC[C@@H]1Cc1ccccc1 +521069,CC(C)(C)OC(=O)N1CCNC[C@@H]1Cc1ccccc1,277.19105,[M+H]+,20.0,test,CC(C)(C)OC(=O)N1CCNC[C@@H]1Cc1ccccc1 +521070,CC(C)(C)OC(=O)N1CCNC[C@@H]1Cc1ccccc1,277.19105,[M+H]+,60.0,test,CC(C)(C)OC(=O)N1CCNC[C@@H]1Cc1ccccc1 +521071,CC(C)(C)OC(=O)N1CCNC[C@@H]1Cc1ccccc1,277.19105,[M+H]+,15.0,test,CC(C)(C)OC(=O)N1CCNC[C@@H]1Cc1ccccc1 +521072,CC(C)(C)OC(=O)N1CCNC[C@@H]1Cc1ccccc1,277.19105,[M+H]+,20.0,test,CC(C)(C)OC(=O)N1CCNC[C@@H]1Cc1ccccc1 +521073,Cc1cc(C)c(S(=O)(=O)N2CC3CCN(C)CC3C2)cc1,309.16312,[M+H]+,20.0,test,Cc1ccc(S(=O)(=O)N2CC3CCN(C)CC3C2)c(C)c1 +521074,Cc1cc(C)c(S(=O)(=O)N2CC3CCN(C)CC3C2)cc1,309.16312,[M+H]+,20.0,test,Cc1ccc(S(=O)(=O)N2CC3CCN(C)CC3C2)c(C)c1 +521075,Cc1cc(C)c(S(=O)(=O)N2CC3CCN(C)CC3C2)cc1,309.16312,[M+H]+,60.0,test,Cc1ccc(S(=O)(=O)N2CC3CCN(C)CC3C2)c(C)c1 +521076,Cc1cc(C)c(S(=O)(=O)N2CC3CCN(C)CC3C2)cc1,309.16312,[M+H]+,20.0,test,Cc1ccc(S(=O)(=O)N2CC3CCN(C)CC3C2)c(C)c1 +521077,Cc1cc(C)c(S(=O)(=O)N2CC3CCN(C)CC3C2)cc1,309.16312,[M+H]+,45.0,test,Cc1ccc(S(=O)(=O)N2CC3CCN(C)CC3C2)c(C)c1 +521078,Cc1cc(C)c(S(=O)(=O)N2CC3CCN(C)CC3C2)cc1,309.16312,[M+H]+,60.0,test,Cc1ccc(S(=O)(=O)N2CC3CCN(C)CC3C2)c(C)c1 +521079,Cc1cc(C)c(S(=O)(=O)N2CC3CCN(C)CC3C2)cc1,309.16312,[M+H]+,45.0,test,Cc1ccc(S(=O)(=O)N2CC3CCN(C)CC3C2)c(C)c1 +521080,CC(C)N(CC(N)=O)C(=O)c1csc(C2CCCCC2)c1,309.16312,[M+H]+,20.0,test,CC(C)N(CC(N)=O)C(=O)c1csc(C2CCCCC2)c1 +521081,CC(C)N(CC(N)=O)C(=O)c1csc(C2CCCCC2)c1,309.16312,[M+H]+,20.0,test,CC(C)N(CC(N)=O)C(=O)c1csc(C2CCCCC2)c1 +521082,CC(C)N(CC(N)=O)C(=O)c1csc(C2CCCCC2)c1,309.16312,[M+H]+,60.0,test,CC(C)N(CC(N)=O)C(=O)c1csc(C2CCCCC2)c1 +521083,CC(C)N(CC(N)=O)C(=O)c1csc(C2CCCCC2)c1,309.16312,[M+H]+,15.0,test,CC(C)N(CC(N)=O)C(=O)c1csc(C2CCCCC2)c1 +521084,CC(C)N(CC(N)=O)C(=O)c1csc(C2CCCCC2)c1,309.16312,[M+H]+,20.0,test,CC(C)N(CC(N)=O)C(=O)c1csc(C2CCCCC2)c1 +521085,O=C(NCC1CCCO1)NCC1(c2cscc2)CCCC1,331.14507,[M+Na]+,20.0,test,O=C(NCC1CCCO1)NCC1(c2ccsc2)CCCC1 +521086,O=C(NCC1CCCO1)NCC1(c2cscc2)CCCC1,331.14507,[M+Na]+,20.0,test,O=C(NCC1CCCO1)NCC1(c2ccsc2)CCCC1 +521087,O=C(NCC1CCCO1)NCC1(c2cscc2)CCCC1,331.14507,[M+Na]+,60.0,test,O=C(NCC1CCCO1)NCC1(c2ccsc2)CCCC1 +521088,O=C(NCC1CCCO1)NCC1(c2cscc2)CCCC1,331.14507,[M+Na]+,20.0,test,O=C(NCC1CCCO1)NCC1(c2ccsc2)CCCC1 +521089,O=C(NCC1CCCO1)NCC1(c2cscc2)CCCC1,331.14507,[M+Na]+,45.0,test,O=C(NCC1CCCO1)NCC1(c2ccsc2)CCCC1 +521090,CC1(C)CC2CC(C)(CN2S(=O)(=O)c2cccc(N)c2)C1,309.16312,[M+H]+,20.0,test,CC1(C)CC2CC(C)(CN2S(=O)(=O)c2cccc(N)c2)C1 +521091,CC1(C)CC2CC(C)(CN2S(=O)(=O)c2cccc(N)c2)C1,309.16312,[M+H]+,20.0,test,CC1(C)CC2CC(C)(CN2S(=O)(=O)c2cccc(N)c2)C1 +521092,CC1(C)CC2CC(C)(CN2S(=O)(=O)c2cccc(N)c2)C1,309.16312,[M+H]+,60.0,test,CC1(C)CC2CC(C)(CN2S(=O)(=O)c2cccc(N)c2)C1 +521093,CC1(C)CC2CC(C)(CN2S(=O)(=O)c2cccc(N)c2)C1,309.16312,[M+H]+,30.0,test,CC1(C)CC2CC(C)(CN2S(=O)(=O)c2cccc(N)c2)C1 +521094,CC1(C)CC2CC(C)(CN2S(=O)(=O)c2cccc(N)c2)C1,309.16312,[M+H]+,20.0,test,CC1(C)CC2CC(C)(CN2S(=O)(=O)c2cccc(N)c2)C1 +521095,CC1(C)CC2CC(C)(CN2S(=O)(=O)c2cccc(N)c2)C1,309.16312,[M+H]+,60.0,test,CC1(C)CC2CC(C)(CN2S(=O)(=O)c2cccc(N)c2)C1 +521096,CC1(C)CC2CC(C)(CN2S(=O)(=O)c2cccc(N)c2)C1,309.16312,[M+H]+,30.0,test,CC1(C)CC2CC(C)(CN2S(=O)(=O)c2cccc(N)c2)C1 +521097,CC1(C)CC2CC(C)(CN2S(=O)(=O)c2cccc(N)c2)C1,309.16312,[M+H]+,20.0,test,CC1(C)CC2CC(C)(CN2S(=O)(=O)c2cccc(N)c2)C1 +521098,Cc1ccc(C)c(CN2CCN(S(=O)(=O)C3CC3)CC2)c1,309.16312,[M+H]+,20.0,test,Cc1ccc(C)c(CN2CCN(S(=O)(=O)C3CC3)CC2)c1 +521099,Cc1ccc(C)c(CN2CCN(S(=O)(=O)C3CC3)CC2)c1,309.16312,[M+H]+,20.0,test,Cc1ccc(C)c(CN2CCN(S(=O)(=O)C3CC3)CC2)c1 +521100,Cc1ccc(C)c(CN2CCN(S(=O)(=O)C3CC3)CC2)c1,309.16312,[M+H]+,60.0,test,Cc1ccc(C)c(CN2CCN(S(=O)(=O)C3CC3)CC2)c1 +521101,Cc1ccc(C)c(CN2CCN(S(=O)(=O)C3CC3)CC2)c1,309.16312,[M+H]+,30.0,test,Cc1ccc(C)c(CN2CCN(S(=O)(=O)C3CC3)CC2)c1 +521102,Cc1ccc(C)c(CN2CCN(S(=O)(=O)C3CC3)CC2)c1,309.16312,[M+H]+,20.0,test,Cc1ccc(C)c(CN2CCN(S(=O)(=O)C3CC3)CC2)c1 +521103,CC1(C)CC2CC(C)(CN2S(=O)(=O)c2cccc(N)c2)C1,309.16312,[M+H]+,20.0,test,CC1(C)CC2CC(C)(CN2S(=O)(=O)c2cccc(N)c2)C1 +521104,CC1(C)CC2CC(C)(CN2S(=O)(=O)c2cccc(N)c2)C1,309.16312,[M+H]+,20.0,test,CC1(C)CC2CC(C)(CN2S(=O)(=O)c2cccc(N)c2)C1 +521105,CC1(C)CC2CC(C)(CN2S(=O)(=O)c2cccc(N)c2)C1,309.16312,[M+H]+,60.0,test,CC1(C)CC2CC(C)(CN2S(=O)(=O)c2cccc(N)c2)C1 +521106,CC1(C)CC2CC(C)(CN2S(=O)(=O)c2cccc(N)c2)C1,309.16312,[M+H]+,30.0,test,CC1(C)CC2CC(C)(CN2S(=O)(=O)c2cccc(N)c2)C1 +521107,CC1(C)CC2CC(C)(CN2S(=O)(=O)c2cccc(N)c2)C1,309.16312,[M+H]+,20.0,test,CC1(C)CC2CC(C)(CN2S(=O)(=O)c2cccc(N)c2)C1 +521108,CC1(C)CC2CC(C)(CN2S(=O)(=O)c2cccc(N)c2)C1,309.16312,[M+H]+,60.0,test,CC1(C)CC2CC(C)(CN2S(=O)(=O)c2cccc(N)c2)C1 +521109,CC1(C)CC2CC(C)(CN2S(=O)(=O)c2cccc(N)c2)C1,309.16312,[M+H]+,30.0,test,CC1(C)CC2CC(C)(CN2S(=O)(=O)c2cccc(N)c2)C1 +521110,CC1(C)CC2CC(C)(CN2S(=O)(=O)c2cccc(N)c2)C1,309.16312,[M+H]+,20.0,test,CC1(C)CC2CC(C)(CN2S(=O)(=O)c2cccc(N)c2)C1 +521111,O=C(NCC1CCN(C2CCOCC2)CC1)c1cccs1,309.16312,[M+H]+,20.0,test,O=C(NCC1CCN(C2CCOCC2)CC1)c1cccs1 +521112,O=C(NCC1CCN(C2CCOCC2)CC1)c1cccs1,309.16312,[M+H]+,20.0,test,O=C(NCC1CCN(C2CCOCC2)CC1)c1cccs1 +521113,O=C(NCC1CCN(C2CCOCC2)CC1)c1cccs1,309.16312,[M+H]+,45.0,test,O=C(NCC1CCN(C2CCOCC2)CC1)c1cccs1 +521114,O=C(NCC1CCN(C2CCOCC2)CC1)c1cccs1,309.16312,[M+H]+,60.0,test,O=C(NCC1CCN(C2CCOCC2)CC1)c1cccs1 +521115,O=C(NCC1CCN(C2CCOCC2)CC1)c1cccs1,309.16312,[M+H]+,20.0,test,O=C(NCC1CCN(C2CCOCC2)CC1)c1cccs1 +521116,O=C(NCC1CCN(C2CCOCC2)CC1)c1cccs1,309.16312,[M+H]+,20.0,test,O=C(NCC1CCN(C2CCOCC2)CC1)c1cccs1 +521117,O=C(NCC1CCN(C2CCOCC2)CC1)c1cccs1,309.16312,[M+H]+,45.0,test,O=C(NCC1CCN(C2CCOCC2)CC1)c1cccs1 +521118,O=C(NCC1CCN(C2CCOCC2)CC1)c1cccs1,309.16312,[M+H]+,60.0,test,O=C(NCC1CCN(C2CCOCC2)CC1)c1cccs1 +521119,O=C(c1ccsc1)N1CCCCC1CCN1CCOCC1,309.16312,[M+H]+,20.0,test,O=C(c1ccsc1)N1CCCCC1CCN1CCOCC1 +521120,O=C(c1ccsc1)N1CCCCC1CCN1CCOCC1,309.16312,[M+H]+,20.0,test,O=C(c1ccsc1)N1CCCCC1CCN1CCOCC1 +521121,O=C(c1ccsc1)N1CCCCC1CCN1CCOCC1,309.16312,[M+H]+,60.0,test,O=C(c1ccsc1)N1CCCCC1CCN1CCOCC1 +521122,O=C(c1ccsc1)N1CCCCC1CCN1CCOCC1,309.16312,[M+H]+,30.0,test,O=C(c1ccsc1)N1CCCCC1CCN1CCOCC1 +521123,O=C(c1ccsc1)N1CCCCC1CCN1CCOCC1,309.16312,[M+H]+,20.0,test,O=C(c1ccsc1)N1CCCCC1CCN1CCOCC1 +521124,O=C(c1ccsc1)N1CCCCC1CCN1CCOCC1,309.16312,[M+H]+,60.0,test,O=C(c1ccsc1)N1CCCCC1CCN1CCOCC1 +521125,O=C(c1ccsc1)N1CCCCC1CCN1CCOCC1,309.16312,[M+H]+,30.0,test,O=C(c1ccsc1)N1CCCCC1CCN1CCOCC1 +521126,O=C(c1ccsc1)N1CCCCC1CCN1CCOCC1,309.16312,[M+H]+,20.0,test,O=C(c1ccsc1)N1CCCCC1CCN1CCOCC1 +521127,O=C(NCC1CCCO1)NCC1(c2ccsc2)CCCC1,309.16312,[M+H]+,20.0,test,O=C(NCC1CCCO1)NCC1(c2ccsc2)CCCC1 +521128,O=C(NCC1CCCO1)NCC1(c2ccsc2)CCCC1,309.16312,[M+H]+,20.0,test,O=C(NCC1CCCO1)NCC1(c2ccsc2)CCCC1 +521129,O=C(NCC1CCCO1)NCC1(c2ccsc2)CCCC1,309.16312,[M+H]+,30.0,test,O=C(NCC1CCCO1)NCC1(c2ccsc2)CCCC1 +521130,O=C(NCC1CCCO1)NCC1(c2ccsc2)CCCC1,309.16312,[M+H]+,60.0,test,O=C(NCC1CCCO1)NCC1(c2ccsc2)CCCC1 +521131,O=C(NCC1CCCO1)NCC1(c2ccsc2)CCCC1,309.16312,[M+H]+,15.0,test,O=C(NCC1CCCO1)NCC1(c2ccsc2)CCCC1 +521132,O=C(NCC1CCCO1)NCC1(c2ccsc2)CCCC1,309.16312,[M+H]+,20.0,test,O=C(NCC1CCCO1)NCC1(c2ccsc2)CCCC1 +521133,O=C(NCC1CCCO1)NCC1(c2ccsc2)CCCC1,309.16312,[M+H]+,20.0,test,O=C(NCC1CCCO1)NCC1(c2ccsc2)CCCC1 +521134,O=C(NCC1CCCO1)NCC1(c2ccsc2)CCCC1,309.16312,[M+H]+,60.0,test,O=C(NCC1CCCO1)NCC1(c2ccsc2)CCCC1 +521135,CC(=O)N(C)C1CCN(C(=O)Nc2nc3c(CCCC3)s2)CC1,335.15472,[M-H]-,20.0,test,CC(=O)N(C)C1CCN(C(=O)Nc2nc3c(s2)CCCC3)CC1 +521136,CC(=O)N(C)C1CCN(C(=O)Nc2nc3c(CCCC3)s2)CC1,337.16927,[M+H]+,20.0,test,CC(=O)N(C)C1CCN(C(=O)Nc2nc3c(s2)CCCC3)CC1 +521137,CC(=O)N(C)C1CCN(C(=O)Nc2nc3c(CCCC3)s2)CC1,337.16927,[M+H]+,20.0,test,CC(=O)N(C)C1CCN(C(=O)Nc2nc3c(s2)CCCC3)CC1 +521138,CC(=O)N(C)C1CCN(C(=O)Nc2nc3c(CCCC3)s2)CC1,337.16927,[M+H]+,15.0,test,CC(=O)N(C)C1CCN(C(=O)Nc2nc3c(s2)CCCC3)CC1 +521139,CC(=O)N(C)C1CCN(C(=O)Nc2nc3c(CCCC3)s2)CC1,337.16927,[M+H]+,60.0,test,CC(=O)N(C)C1CCN(C(=O)Nc2nc3c(s2)CCCC3)CC1 +521140,CC(=O)N(C)C1CCN(C(=O)Nc2nc3c(CCCC3)s2)CC1,337.16927,[M+H]+,20.0,test,CC(=O)N(C)C1CCN(C(=O)Nc2nc3c(s2)CCCC3)CC1 +521141,Cc1nn2c(CNC3CCOC4(CCOCC4)C3)c(C)nc2s1,337.16927,[M+H]+,20.0,test,Cc1nn2c(CNC3CCOC4(CCOCC4)C3)c(C)nc2s1 +521142,Cc1nn2c(CNC3CCOC4(CCOCC4)C3)c(C)nc2s1,337.16927,[M+H]+,20.0,test,Cc1nn2c(CNC3CCOC4(CCOCC4)C3)c(C)nc2s1 +521143,Cc1nn2c(CNC3CCOC4(CCOCC4)C3)c(C)nc2s1,337.16927,[M+H]+,60.0,test,Cc1nn2c(CNC3CCOC4(CCOCC4)C3)c(C)nc2s1 +521144,Cc1nn2c(CNC3CCOC4(CCOCC4)C3)c(C)nc2s1,337.16927,[M+H]+,30.0,test,Cc1nn2c(CNC3CCOC4(CCOCC4)C3)c(C)nc2s1 +521145,Cc1nn2c(CNC3CCOC4(CCOCC4)C3)c(C)nc2s1,337.16927,[M+H]+,20.0,test,Cc1nn2c(CNC3CCOC4(CCOCC4)C3)c(C)nc2s1 +521146,NC(=O)NC(CC(=O)N1CCC(N2CCCC2)C1)c1cccs1,337.16927,[M+H]+,20.0,test,NC(=O)NC(CC(=O)N1CCC(N2CCCC2)C1)c1cccs1 +521147,NC(=O)NC(CC(=O)N1CCC(N2CCCC2)C1)c1cccs1,337.16927,[M+H]+,20.0,test,NC(=O)NC(CC(=O)N1CCC(N2CCCC2)C1)c1cccs1 +521148,NC(=O)NC(CC(=O)N1CCC(N2CCCC2)C1)c1cccs1,337.16927,[M+H]+,60.0,test,NC(=O)NC(CC(=O)N1CCC(N2CCCC2)C1)c1cccs1 +521149,NC(=O)NC(CC(=O)N1CCC(N2CCCC2)C1)c1cccs1,337.16927,[M+H]+,30.0,test,NC(=O)NC(CC(=O)N1CCC(N2CCCC2)C1)c1cccs1 +521150,NC(=O)NC(CC(=O)N1CCC(N2CCCC2)C1)c1cccs1,337.16927,[M+H]+,20.0,test,NC(=O)NC(CC(=O)N1CCC(N2CCCC2)C1)c1cccs1 +521151,NC(=O)NC(CC(=O)N1CCC(N2CCCC2)C1)c1cccs1,337.16927,[M+H]+,60.0,test,NC(=O)NC(CC(=O)N1CCC(N2CCCC2)C1)c1cccs1 +521152,NC(=O)NC(CC(=O)N1CCC(N2CCCC2)C1)c1cccs1,337.16927,[M+H]+,30.0,test,NC(=O)NC(CC(=O)N1CCC(N2CCCC2)C1)c1cccs1 +521153,NC(=O)NC(CC(=O)N1CCC(N2CCCC2)C1)c1cccs1,337.16927,[M+H]+,20.0,test,NC(=O)NC(CC(=O)N1CCC(N2CCCC2)C1)c1cccs1 +521154,CCCCS(=O)(=O)N1CCN(Cc2nc3ccccc3[nH]2)CC1,335.15472,[M-H]-,20.0,test,CCCCS(=O)(=O)N1CCN(Cc2nc3ccccc3[nH]2)CC1 +521155,CCCCS(=O)(=O)N1CCN(Cc2nc3ccccc3[nH]2)CC1,335.15472,[M-H]-,20.0,test,CCCCS(=O)(=O)N1CCN(Cc2nc3ccccc3[nH]2)CC1 +521156,CCCCS(=O)(=O)N1CCN(Cc2nc3ccccc3[nH]2)CC1,335.15472,[M-H]-,45.0,test,CCCCS(=O)(=O)N1CCN(Cc2nc3ccccc3[nH]2)CC1 +521157,CCCCS(=O)(=O)N1CCN(Cc2nc3ccccc3[nH]2)CC1,335.15472,[M-H]-,60.0,test,CCCCS(=O)(=O)N1CCN(Cc2nc3ccccc3[nH]2)CC1 +521158,CCCCS(=O)(=O)N1CCN(Cc2nc3ccccc3[nH]2)CC1,335.15472,[M-H]-,20.0,test,CCCCS(=O)(=O)N1CCN(Cc2nc3ccccc3[nH]2)CC1 +521159,CCCCS(=O)(=O)N1CCN(Cc2nc3ccccc3[nH]2)CC1,335.15472,[M-H]-,45.0,test,CCCCS(=O)(=O)N1CCN(Cc2nc3ccccc3[nH]2)CC1 +521160,CCCCS(=O)(=O)N1CCN(Cc2nc3ccccc3[nH]2)CC1,335.15472,[M-H]-,60.0,test,CCCCS(=O)(=O)N1CCN(Cc2nc3ccccc3[nH]2)CC1 +521161,CCCCS(=O)(=O)N1CCN(Cc2nc3ccccc3[nH]2)CC1,335.15472,[M-H]-,20.0,test,CCCCS(=O)(=O)N1CCN(Cc2nc3ccccc3[nH]2)CC1 +521162,CCCCS(=O)(=O)N1CCN(Cc2nc3ccccc3[nH]2)CC1,371.1314,[M+Cl]-,15.0,test,CCCCS(=O)(=O)N1CCN(Cc2nc3ccccc3[nH]2)CC1 +521163,CCCCS(=O)(=O)N1CCN(Cc2nc3ccccc3[nH]2)CC1,371.1314,[M+Cl]-,15.0,test,CCCCS(=O)(=O)N1CCN(Cc2nc3ccccc3[nH]2)CC1 +521164,CCCCS(=O)(=O)N1CCN(Cc2nc3ccccc3[nH]2)CC1,371.1314,[M+Cl]-,60.0,test,CCCCS(=O)(=O)N1CCN(Cc2nc3ccccc3[nH]2)CC1 +521165,Cc1cc(C)c(S(=O)(=O)NCC(C)n2nc(C)nc2C)c(C)c1,335.15472,[M-H]-,20.0,test,Cc1cc(C)c(S(=O)(=O)NCC(C)n2nc(C)nc2C)c(C)c1 +521166,Cc1cc(C)c(S(=O)(=O)NCC(C)n2nc(C)nc2C)c(C)c1,335.15472,[M-H]-,20.0,test,Cc1cc(C)c(S(=O)(=O)NCC(C)n2nc(C)nc2C)c(C)c1 +521167,Cc1cc(C)c(S(=O)(=O)NCC(C)n2nc(C)nc2C)c(C)c1,335.15472,[M-H]-,60.0,test,Cc1cc(C)c(S(=O)(=O)NCC(C)n2nc(C)nc2C)c(C)c1 +521168,Cc1cc(C)c(S(=O)(=O)NCC(C)n2nc(C)nc2C)c(C)c1,335.15472,[M-H]-,30.0,test,Cc1cc(C)c(S(=O)(=O)NCC(C)n2nc(C)nc2C)c(C)c1 +521169,Cc1cc(C)c(S(=O)(=O)NCC(C)n2nc(C)nc2C)c(C)c1,335.15472,[M-H]-,20.0,test,Cc1cc(C)c(S(=O)(=O)NCC(C)n2nc(C)nc2C)c(C)c1 +521170,Cc1cc(C)c(S(=O)(=O)NCC(C)n2nc(C)nc2C)c(C)c1,337.16927,[M+H]+,20.0,test,Cc1cc(C)c(S(=O)(=O)NCC(C)n2nc(C)nc2C)c(C)c1 +521171,Cc1cc(C)c(S(=O)(=O)NCC(C)n2nc(C)nc2C)c(C)c1,337.16927,[M+H]+,20.0,test,Cc1cc(C)c(S(=O)(=O)NCC(C)n2nc(C)nc2C)c(C)c1 +521172,Cc1cc(C)c(S(=O)(=O)NCC(C)n2nc(C)nc2C)c(C)c1,337.16927,[M+H]+,60.0,test,Cc1cc(C)c(S(=O)(=O)NCC(C)n2nc(C)nc2C)c(C)c1 +521173,Cc1cc(C)c(S(=O)(=O)NCC(C)n2nc(C)nc2C)c(C)c1,337.16927,[M+H]+,30.0,test,Cc1cc(C)c(S(=O)(=O)NCC(C)n2nc(C)nc2C)c(C)c1 +521174,Cc1cc(C)c(S(=O)(=O)NCC(C)n2nc(C)nc2C)c(C)c1,337.16927,[M+H]+,20.0,test,Cc1cc(C)c(S(=O)(=O)NCC(C)n2nc(C)nc2C)c(C)c1 +521175,Cc1cc(C)c(S(=O)(=O)NCC(C)n2nc(C)nc2C)c(C)c1,337.16927,[M+H]+,60.0,test,Cc1cc(C)c(S(=O)(=O)NCC(C)n2nc(C)nc2C)c(C)c1 +521176,Cc1cc(C)c(S(=O)(=O)NCC(C)n2nc(C)nc2C)c(C)c1,337.16927,[M+H]+,30.0,test,Cc1cc(C)c(S(=O)(=O)NCC(C)n2nc(C)nc2C)c(C)c1 +521177,Cc1cc(C)c(S(=O)(=O)NCC(C)n2nc(C)nc2C)c(C)c1,337.16927,[M+H]+,20.0,test,Cc1cc(C)c(S(=O)(=O)NCC(C)n2nc(C)nc2C)c(C)c1 +521178,CC(C)N(C(=O)CSc1ccc(NC(=O)C2CC2)nn1)C(C)C,337.16927,[M+H]+,20.0,test,CC(C)N(C(=O)CSc1ccc(NC(=O)C2CC2)nn1)C(C)C +521179,CC(C)N(C(=O)CSc1ccc(NC(=O)C2CC2)nn1)C(C)C,337.16927,[M+H]+,20.0,test,CC(C)N(C(=O)CSc1ccc(NC(=O)C2CC2)nn1)C(C)C +521180,CC(C)N(C(=O)CSc1ccc(NC(=O)C2CC2)nn1)C(C)C,337.16927,[M+H]+,60.0,test,CC(C)N(C(=O)CSc1ccc(NC(=O)C2CC2)nn1)C(C)C +521181,CC(C)N(C(=O)CSc1ccc(NC(=O)C2CC2)nn1)C(C)C,337.16927,[M+H]+,15.0,test,CC(C)N(C(=O)CSc1ccc(NC(=O)C2CC2)nn1)C(C)C +521182,CC(C)N(C(=O)CSc1ccc(NC(=O)C2CC2)nn1)C(C)C,337.16927,[M+H]+,20.0,test,CC(C)N(C(=O)CSc1ccc(NC(=O)C2CC2)nn1)C(C)C +521183,CCCCS(=O)(=O)N1CCN(Cc2nc3ccccc3[nH]2)CC1,337.16927,[M+H]+,20.0,test,CCCCS(=O)(=O)N1CCN(Cc2nc3ccccc3[nH]2)CC1 +521184,CCCCS(=O)(=O)N1CCN(Cc2nc3ccccc3[nH]2)CC1,337.16927,[M+H]+,20.0,test,CCCCS(=O)(=O)N1CCN(Cc2nc3ccccc3[nH]2)CC1 +521185,CCCCS(=O)(=O)N1CCN(Cc2nc3ccccc3[nH]2)CC1,337.16927,[M+H]+,60.0,test,CCCCS(=O)(=O)N1CCN(Cc2nc3ccccc3[nH]2)CC1 +521186,CCCCS(=O)(=O)N1CCN(Cc2nc3ccccc3[nH]2)CC1,337.16927,[M+H]+,30.0,test,CCCCS(=O)(=O)N1CCN(Cc2nc3ccccc3[nH]2)CC1 +521187,CCCCS(=O)(=O)N1CCN(Cc2nc3ccccc3[nH]2)CC1,337.16927,[M+H]+,20.0,test,CCCCS(=O)(=O)N1CCN(Cc2nc3ccccc3[nH]2)CC1 +521188,CCCCS(=O)(=O)N1CCN(Cc2nc3ccccc3[nH]2)CC1,337.16927,[M+H]+,45.0,test,CCCCS(=O)(=O)N1CCN(Cc2nc3ccccc3[nH]2)CC1 +521189,CCCCS(=O)(=O)N1CCN(Cc2nc3ccccc3[nH]2)CC1,337.16927,[M+H]+,60.0,test,CCCCS(=O)(=O)N1CCN(Cc2nc3ccccc3[nH]2)CC1 +521190,CCCCS(=O)(=O)N1CCN(Cc2nc3ccccc3[nH]2)CC1,337.16927,[M+H]+,20.0,test,CCCCS(=O)(=O)N1CCN(Cc2nc3ccccc3[nH]2)CC1 +521191,Cn1cnnc1C1CCN(c2nccc(C(C)(C)C)n2)CC1,301.21352,[M+H]+,20.0,test,Cn1cnnc1C1CCN(c2nccc(C(C)(C)C)n2)CC1 +521192,Cn1cnnc1C1CCN(c2nccc(C(C)(C)C)n2)CC1,301.21352,[M+H]+,20.0,test,Cn1cnnc1C1CCN(c2nccc(C(C)(C)C)n2)CC1 +521193,Cn1cnnc1C1CCN(c2nccc(C(C)(C)C)n2)CC1,301.21352,[M+H]+,60.0,test,Cn1cnnc1C1CCN(c2nccc(C(C)(C)C)n2)CC1 +521194,Cn1cnnc1C1CCN(c2nccc(C(C)(C)C)n2)CC1,301.21352,[M+H]+,20.0,test,Cn1cnnc1C1CCN(c2nccc(C(C)(C)C)n2)CC1 +521195,Cn1cnnc1C1CCN(c2nccc(C(C)(C)C)n2)CC1,301.21352,[M+H]+,60.0,test,Cn1cnnc1C1CCN(c2nccc(C(C)(C)C)n2)CC1 +521196,Cn1cnnc1C1CCN(c2nccc(C(C)(C)C)n2)CC1,301.21352,[M+H]+,20.0,test,Cn1cnnc1C1CCN(c2nccc(C(C)(C)C)n2)CC1 +521197,Cc1nccc(N2CCN(Cc3c(C)n(C)nc3C)CC2)n1,301.21352,[M+H]+,20.0,test,Cc1nccc(N2CCN(Cc3c(C)nn(C)c3C)CC2)n1 +521198,Cc1nccc(N2CCN(Cc3c(C)n(C)nc3C)CC2)n1,301.21352,[M+H]+,20.0,test,Cc1nccc(N2CCN(Cc3c(C)nn(C)c3C)CC2)n1 +521199,Cc1nccc(N2CCN(Cc3c(C)n(C)nc3C)CC2)n1,301.21352,[M+H]+,60.0,test,Cc1nccc(N2CCN(Cc3c(C)nn(C)c3C)CC2)n1 +521200,Cc1nccc(N2CCN(Cc3c(C)n(C)nc3C)CC2)n1,301.21352,[M+H]+,30.0,test,Cc1nccc(N2CCN(Cc3c(C)nn(C)c3C)CC2)n1 +521201,Cc1nccc(N2CCN(Cc3c(C)n(C)nc3C)CC2)n1,301.21352,[M+H]+,20.0,test,Cc1nccc(N2CCN(Cc3c(C)nn(C)c3C)CC2)n1 +521202,Cc1nccc(N2CCN(Cc3c(C)n(C)nc3C)CC2)n1,301.21352,[M+H]+,60.0,test,Cc1nccc(N2CCN(Cc3c(C)nn(C)c3C)CC2)n1 +521203,Cc1nccc(N2CCN(Cc3c(C)n(C)nc3C)CC2)n1,301.21352,[M+H]+,30.0,test,Cc1nccc(N2CCN(Cc3c(C)nn(C)c3C)CC2)n1 +521204,Cc1nccc(N2CCN(Cc3c(C)n(C)nc3C)CC2)n1,301.21352,[M+H]+,20.0,test,Cc1nccc(N2CCN(Cc3c(C)nn(C)c3C)CC2)n1 +521205,CC(C)N1CCN(c2ccc3nnc(C4CCC4)n3n2)CC1,301.21352,[M+H]+,20.0,test,CC(C)N1CCN(c2ccc3nnc(C4CCC4)n3n2)CC1 +521206,CC(C)N1CCN(c2ccc3nnc(C4CCC4)n3n2)CC1,301.21352,[M+H]+,20.0,test,CC(C)N1CCN(c2ccc3nnc(C4CCC4)n3n2)CC1 +521207,CC(C)N1CCN(c2ccc3nnc(C4CCC4)n3n2)CC1,301.21352,[M+H]+,45.0,test,CC(C)N1CCN(c2ccc3nnc(C4CCC4)n3n2)CC1 +521208,CC(C)N1CCN(c2ccc3nnc(C4CCC4)n3n2)CC1,301.21352,[M+H]+,60.0,test,CC(C)N1CCN(c2ccc3nnc(C4CCC4)n3n2)CC1 +521209,CC(C)N1CCN(c2ccc3nnc(C4CCC4)n3n2)CC1,301.21352,[M+H]+,20.0,test,CC(C)N1CCN(c2ccc3nnc(C4CCC4)n3n2)CC1 +521210,CC(C)N1CCN(c2ccc3nnc(C4CCC4)n3n2)CC1,301.21352,[M+H]+,20.0,test,CC(C)N1CCN(c2ccc3nnc(C4CCC4)n3n2)CC1 +521211,CC(C)N1CCN(c2ccc3nnc(C4CCC4)n3n2)CC1,301.21352,[M+H]+,45.0,test,CC(C)N1CCN(c2ccc3nnc(C4CCC4)n3n2)CC1 +521212,CC(C)N1CCN(c2ccc3nnc(C4CCC4)n3n2)CC1,301.21352,[M+H]+,60.0,test,CC(C)N1CCN(c2ccc3nnc(C4CCC4)n3n2)CC1 +521213,Cc1nn(C)c(-n2cccn2)c1C(=O)N[C@@H]1CCC[C@H]1N(C)C,317.20844,[M+H]+,20.0,test,Cc1nn(C)c(-n2cccn2)c1C(=O)N[C@@H]1CCC[C@H]1N(C)C +521214,Cc1nn(C)c(-n2cccn2)c1C(=O)N[C@@H]1CCC[C@H]1N(C)C,317.20844,[M+H]+,20.0,test,Cc1nn(C)c(-n2cccn2)c1C(=O)N[C@@H]1CCC[C@H]1N(C)C +521215,Cc1nn(C)c(-n2cccn2)c1C(=O)N[C@@H]1CCC[C@H]1N(C)C,317.20844,[M+H]+,60.0,test,Cc1nn(C)c(-n2cccn2)c1C(=O)N[C@@H]1CCC[C@H]1N(C)C +521216,Cc1nn(C)c(-n2cccn2)c1C(=O)N[C@@H]1CCC[C@H]1N(C)C,317.20844,[M+H]+,30.0,test,Cc1nn(C)c(-n2cccn2)c1C(=O)N[C@@H]1CCC[C@H]1N(C)C +521217,Cc1nn(C)c(-n2cccn2)c1C(=O)N[C@@H]1CCC[C@H]1N(C)C,317.20844,[M+H]+,20.0,test,Cc1nn(C)c(-n2cccn2)c1C(=O)N[C@@H]1CCC[C@H]1N(C)C +521218,Cc1nn(C)c(-n2cccn2)c1C(=O)N[C@@H]1CCC[C@H]1N(C)C,317.20844,[M+H]+,60.0,test,Cc1nn(C)c(-n2cccn2)c1C(=O)N[C@@H]1CCC[C@H]1N(C)C +521219,Cc1nn(C)c(-n2cccn2)c1C(=O)N[C@@H]1CCC[C@H]1N(C)C,317.20844,[M+H]+,30.0,test,Cc1nn(C)c(-n2cccn2)c1C(=O)N[C@@H]1CCC[C@H]1N(C)C +521220,Cc1nn(C)c(-n2cccn2)c1C(=O)N[C@@H]1CCC[C@H]1N(C)C,317.20844,[M+H]+,20.0,test,Cc1nn(C)c(-n2cccn2)c1C(=O)N[C@@H]1CCC[C@H]1N(C)C +521221,CCn1cc(CN2C[C@H](OC)C[C@H]2c2nnc3CCCn32)cn1,317.20844,[M+H]+,20.0,test,CCn1cc(CN2C[C@H](OC)C[C@H]2c2nnc3n2CCC3)cn1 +521222,CCn1cc(CN2C[C@H](OC)C[C@H]2c2nnc3CCCn32)cn1,317.20844,[M+H]+,20.0,test,CCn1cc(CN2C[C@H](OC)C[C@H]2c2nnc3n2CCC3)cn1 +521223,CCn1cc(CN2C[C@H](OC)C[C@H]2c2nnc3CCCn32)cn1,317.20844,[M+H]+,30.0,test,CCn1cc(CN2C[C@H](OC)C[C@H]2c2nnc3n2CCC3)cn1 +521224,CCn1cc(CN2C[C@H](OC)C[C@H]2c2nnc3CCCn32)cn1,317.20844,[M+H]+,60.0,test,CCn1cc(CN2C[C@H](OC)C[C@H]2c2nnc3n2CCC3)cn1 +521225,CCn1cc(CN2C[C@H](OC)C[C@H]2c2nnc3CCCn32)cn1,317.20844,[M+H]+,15.0,test,CCn1cc(CN2C[C@H](OC)C[C@H]2c2nnc3n2CCC3)cn1 +521226,CCn1cc(CN2C[C@H](OC)C[C@H]2c2nnc3CCCn32)cn1,317.20844,[M+H]+,20.0,test,CCn1cc(CN2C[C@H](OC)C[C@H]2c2nnc3n2CCC3)cn1 +521227,CCn1cc(CN2C[C@H](OC)C[C@H]2c2nnc3CCCn32)cn1,317.20844,[M+H]+,60.0,test,CCn1cc(CN2C[C@H](OC)C[C@H]2c2nnc3n2CCC3)cn1 +521228,CCn1cc(CN2C[C@H](OC)C[C@H]2c2nnc3CCCn32)cn1,317.20844,[M+H]+,20.0,test,CCn1cc(CN2C[C@H](OC)C[C@H]2c2nnc3n2CCC3)cn1 +521229,CCn1nc(C)c(C(=O)N2CCCC(Cn3ccnn3)C2)c1C,317.20844,[M+H]+,20.0,test,CCn1nc(C)c(C(=O)N2CCCC(Cn3ccnn3)C2)c1C +521230,CCn1nc(C)c(C(=O)N2CCCC(Cn3ccnn3)C2)c1C,317.20844,[M+H]+,20.0,test,CCn1nc(C)c(C(=O)N2CCCC(Cn3ccnn3)C2)c1C +521231,CCn1nc(C)c(C(=O)N2CCCC(Cn3ccnn3)C2)c1C,317.20844,[M+H]+,60.0,test,CCn1nc(C)c(C(=O)N2CCCC(Cn3ccnn3)C2)c1C +521232,CCn1nc(C)c(C(=O)N2CCCC(Cn3ccnn3)C2)c1C,317.20844,[M+H]+,30.0,test,CCn1nc(C)c(C(=O)N2CCCC(Cn3ccnn3)C2)c1C +521233,CCn1nc(C)c(C(=O)N2CCCC(Cn3ccnn3)C2)c1C,317.20844,[M+H]+,20.0,test,CCn1nc(C)c(C(=O)N2CCCC(Cn3ccnn3)C2)c1C +521234,CCn1nc(C)c(C(=O)N2CCCC(Cn3ccnn3)C2)c1C,317.20844,[M+H]+,60.0,test,CCn1nc(C)c(C(=O)N2CCCC(Cn3ccnn3)C2)c1C +521235,CCn1nc(C)c(C(=O)N2CCCC(Cn3ccnn3)C2)c1C,317.20844,[M+H]+,30.0,test,CCn1nc(C)c(C(=O)N2CCCC(Cn3ccnn3)C2)c1C +521236,CCn1nc(C)c(C(=O)N2CCCC(Cn3ccnn3)C2)c1C,317.20844,[M+H]+,20.0,test,CCn1nc(C)c(C(=O)N2CCCC(Cn3ccnn3)C2)c1C +521237,c1nc(N2CCC(CCN3CCOCC3)CC2)c2cn[nH]c2n1,317.20844,[M+H]+,20.0,test,c1nc(N2CCC(CCN3CCOCC3)CC2)c2cn[nH]c2n1 +521238,c1nc(N2CCC(CCN3CCOCC3)CC2)c2cn[nH]c2n1,317.20844,[M+H]+,20.0,test,c1nc(N2CCC(CCN3CCOCC3)CC2)c2cn[nH]c2n1 +521239,c1nc(N2CCC(CCN3CCOCC3)CC2)c2cn[nH]c2n1,317.20844,[M+H]+,60.0,test,c1nc(N2CCC(CCN3CCOCC3)CC2)c2cn[nH]c2n1 +521240,c1nc(N2CCC(CCN3CCOCC3)CC2)c2cn[nH]c2n1,317.20844,[M+H]+,20.0,test,c1nc(N2CCC(CCN3CCOCC3)CC2)c2cn[nH]c2n1 +521241,c1nc(N2CCC(CCN3CCOCC3)CC2)c2cn[nH]c2n1,317.20844,[M+H]+,45.0,test,c1nc(N2CCC(CCN3CCOCC3)CC2)c2cn[nH]c2n1 +521242,c1nc(N2CCC(CCN3CCOCC3)CC2)c2cn[nH]c2n1,317.20844,[M+H]+,60.0,test,c1nc(N2CCC(CCN3CCOCC3)CC2)c2cn[nH]c2n1 +521243,c1nc(N2CCC(CCN3CCOCC3)CC2)c2cn[nH]c2n1,317.20844,[M+H]+,20.0,test,c1nc(N2CCC(CCN3CCOCC3)CC2)c2cn[nH]c2n1 +521244,c1nc(N2CCC(CCN3CCOCC3)CC2)c2cn[nH]c2n1,317.20844,[M+H]+,45.0,test,c1nc(N2CCC(CCN3CCOCC3)CC2)c2cn[nH]c2n1 +521245,CCn1c(C)nnc1CN1CCN(c2cc(OC)cnc2)CC1,317.20844,[M+H]+,20.0,test,CCn1c(C)nnc1CN1CCN(c2cncc(OC)c2)CC1 +521246,CCn1c(C)nnc1CN1CCN(c2cc(OC)cnc2)CC1,317.20844,[M+H]+,20.0,test,CCn1c(C)nnc1CN1CCN(c2cncc(OC)c2)CC1 +521247,CCn1c(C)nnc1CN1CCN(c2cc(OC)cnc2)CC1,317.20844,[M+H]+,60.0,test,CCn1c(C)nnc1CN1CCN(c2cncc(OC)c2)CC1 +521248,CCn1c(C)nnc1CN1CCN(c2cc(OC)cnc2)CC1,317.20844,[M+H]+,30.0,test,CCn1c(C)nnc1CN1CCN(c2cncc(OC)c2)CC1 +521249,CCn1c(C)nnc1CN1CCN(c2cc(OC)cnc2)CC1,317.20844,[M+H]+,20.0,test,CCn1c(C)nnc1CN1CCN(c2cncc(OC)c2)CC1 +521250,C1CCCN(c2nc3nonc3nc2N2CCCCCC2)CC1,315.19388,[M-H]-,20.0,test,C1CCCN(c2nc3nonc3nc2N2CCCCCC2)CC1 +521251,C1CCCN(c2nc3nonc3nc2N2CCCCCC2)CC1,315.19388,[M-H]-,20.0,test,C1CCCN(c2nc3nonc3nc2N2CCCCCC2)CC1 +521252,C1CCCN(c2nc3nonc3nc2N2CCCCCC2)CC1,315.19388,[M-H]-,45.0,test,C1CCCN(c2nc3nonc3nc2N2CCCCCC2)CC1 +521253,C1CCCN(c2nc3nonc3nc2N2CCCCCC2)CC1,315.19388,[M-H]-,60.0,test,C1CCCN(c2nc3nonc3nc2N2CCCCCC2)CC1 +521254,C1CCCN(c2nc3nonc3nc2N2CCCCCC2)CC1,315.19388,[M-H]-,20.0,test,C1CCCN(c2nc3nonc3nc2N2CCCCCC2)CC1 +521255,Cc1noc(CN2CCN(c3cc(C(C)(C)C)ncn3)CC2)n1,317.20844,[M+H]+,20.0,test,Cc1noc(CN2CCN(c3cc(C(C)(C)C)ncn3)CC2)n1 +521256,Cc1noc(CN2CCN(c3cc(C(C)(C)C)ncn3)CC2)n1,317.20844,[M+H]+,20.0,test,Cc1noc(CN2CCN(c3cc(C(C)(C)C)ncn3)CC2)n1 +521257,Cc1noc(CN2CCN(c3cc(C(C)(C)C)ncn3)CC2)n1,317.20844,[M+H]+,45.0,test,Cc1noc(CN2CCN(c3cc(C(C)(C)C)ncn3)CC2)n1 +521258,Cc1noc(CN2CCN(c3cc(C(C)(C)C)ncn3)CC2)n1,317.20844,[M+H]+,60.0,test,Cc1noc(CN2CCN(c3cc(C(C)(C)C)ncn3)CC2)n1 +521259,Cc1noc(CN2CCN(c3cc(C(C)(C)C)ncn3)CC2)n1,317.20844,[M+H]+,20.0,test,Cc1noc(CN2CCN(c3cc(C(C)(C)C)ncn3)CC2)n1 +521260,Cc1noc(CN2CCN(c3cc(C(C)(C)C)ncn3)CC2)n1,317.20844,[M+H]+,20.0,test,Cc1noc(CN2CCN(c3cc(C(C)(C)C)ncn3)CC2)n1 +521261,Cc1noc(CN2CCN(c3cc(C(C)(C)C)ncn3)CC2)n1,317.20844,[M+H]+,60.0,test,Cc1noc(CN2CCN(c3cc(C(C)(C)C)ncn3)CC2)n1 +521262,Cc1noc(CN2CCN(c3cc(C(C)(C)C)ncn3)CC2)n1,317.20844,[M+H]+,45.0,test,Cc1noc(CN2CCN(c3cc(C(C)(C)C)ncn3)CC2)n1 +521263,CC(C)(C)c1cn(C2CC3CCC(C2)N3Cc2nnco2)nn1,317.20844,[M+H]+,20.0,test,CC(C)(C)c1cn(C2CC3CCC(C2)N3Cc2nnco2)nn1 +521264,CC(C)(C)c1cn(C2CC3CCC(C2)N3Cc2nnco2)nn1,317.20844,[M+H]+,20.0,test,CC(C)(C)c1cn(C2CC3CCC(C2)N3Cc2nnco2)nn1 +521265,CC(C)(C)c1cn(C2CC3CCC(C2)N3Cc2nnco2)nn1,317.20844,[M+H]+,60.0,test,CC(C)(C)c1cn(C2CC3CCC(C2)N3Cc2nnco2)nn1 +521266,CC(C)(C)c1cn(C2CC3CCC(C2)N3Cc2nnco2)nn1,317.20844,[M+H]+,30.0,test,CC(C)(C)c1cn(C2CC3CCC(C2)N3Cc2nnco2)nn1 +521267,CC(C)(C)c1cn(C2CC3CCC(C2)N3Cc2nnco2)nn1,317.20844,[M+H]+,20.0,test,CC(C)(C)c1cn(C2CC3CCC(C2)N3Cc2nnco2)nn1 +521268,Cc1noc(C)c1CN1CCN(c2nccc(N(C)C)n2)CC1,317.20844,[M+H]+,20.0,test,Cc1noc(C)c1CN1CCN(c2nccc(N(C)C)n2)CC1 +521269,Cc1noc(C)c1CN1CCN(c2nccc(N(C)C)n2)CC1,317.20844,[M+H]+,20.0,test,Cc1noc(C)c1CN1CCN(c2nccc(N(C)C)n2)CC1 +521270,Cc1noc(C)c1CN1CCN(c2nccc(N(C)C)n2)CC1,317.20844,[M+H]+,60.0,test,Cc1noc(C)c1CN1CCN(c2nccc(N(C)C)n2)CC1 +521271,Cc1noc(C)c1CN1CCN(c2nccc(N(C)C)n2)CC1,317.20844,[M+H]+,30.0,test,Cc1noc(C)c1CN1CCN(c2nccc(N(C)C)n2)CC1 +521272,Cc1noc(C)c1CN1CCN(c2nccc(N(C)C)n2)CC1,317.20844,[M+H]+,20.0,test,Cc1noc(C)c1CN1CCN(c2nccc(N(C)C)n2)CC1 +521273,Cc1nc2ncnn2c(N2CCC(N3CCC(O)C3)CC2)c1C,317.20844,[M+H]+,20.0,test,Cc1nc2ncnn2c(N2CCC(N3CCC(O)C3)CC2)c1C +521274,Cc1nc2ncnn2c(N2CCC(N3CCC(O)C3)CC2)c1C,317.20844,[M+H]+,20.0,test,Cc1nc2ncnn2c(N2CCC(N3CCC(O)C3)CC2)c1C +521275,Cc1nc2ncnn2c(N2CCC(N3CCC(O)C3)CC2)c1C,317.20844,[M+H]+,45.0,test,Cc1nc2ncnn2c(N2CCC(N3CCC(O)C3)CC2)c1C +521276,Cc1nc2ncnn2c(N2CCC(N3CCC(O)C3)CC2)c1C,317.20844,[M+H]+,60.0,test,Cc1nc2ncnn2c(N2CCC(N3CCC(O)C3)CC2)c1C +521277,Cc1nc2ncnn2c(N2CCC(N3CCC(O)C3)CC2)c1C,317.20844,[M+H]+,20.0,test,Cc1nc2ncnn2c(N2CCC(N3CCC(O)C3)CC2)c1C +521278,Cc1nc2ncnn2c(N2CCC(N3CCC(O)C3)CC2)c1C,317.20844,[M+H]+,45.0,test,Cc1nc2ncnn2c(N2CCC(N3CCC(O)C3)CC2)c1C +521279,Cc1nc2ncnn2c(N2CCC(N3CCC(O)C3)CC2)c1C,317.20844,[M+H]+,60.0,test,Cc1nc2ncnn2c(N2CCC(N3CCC(O)C3)CC2)c1C +521280,Cc1nc2ncnn2c(N2CCC(N3CCC(O)C3)CC2)c1C,317.20844,[M+H]+,20.0,test,Cc1nc2ncnn2c(N2CCC(N3CCC(O)C3)CC2)c1C +521281,CCc1c(C)nc(C)nc1N1CCN(Cc2nnc(C)o2)CC1,317.20844,[M+H]+,20.0,test,CCc1c(C)nc(C)nc1N1CCN(Cc2nnc(C)o2)CC1 +521282,CCc1c(C)nc(C)nc1N1CCN(Cc2nnc(C)o2)CC1,317.20844,[M+H]+,20.0,test,CCc1c(C)nc(C)nc1N1CCN(Cc2nnc(C)o2)CC1 +521283,CCc1c(C)nc(C)nc1N1CCN(Cc2nnc(C)o2)CC1,317.20844,[M+H]+,45.0,test,CCc1c(C)nc(C)nc1N1CCN(Cc2nnc(C)o2)CC1 +521284,CCc1c(C)nc(C)nc1N1CCN(Cc2nnc(C)o2)CC1,317.20844,[M+H]+,60.0,test,CCc1c(C)nc(C)nc1N1CCN(Cc2nnc(C)o2)CC1 +521285,CCc1c(C)nc(C)nc1N1CCN(Cc2nnc(C)o2)CC1,317.20844,[M+H]+,20.0,test,CCc1c(C)nc(C)nc1N1CCN(Cc2nnc(C)o2)CC1 +521286,CCc1c(C)nc(C)nc1N1CCN(Cc2nnc(C)o2)CC1,317.20844,[M+H]+,45.0,test,CCc1c(C)nc(C)nc1N1CCN(Cc2nnc(C)o2)CC1 +521287,CCc1c(C)nc(C)nc1N1CCN(Cc2nnc(C)o2)CC1,317.20844,[M+H]+,60.0,test,CCc1c(C)nc(C)nc1N1CCN(Cc2nnc(C)o2)CC1 +521288,CCc1c(C)nc(C)nc1N1CCN(Cc2nnc(C)o2)CC1,317.20844,[M+H]+,20.0,test,CCc1c(C)nc(C)nc1N1CCN(Cc2nnc(C)o2)CC1 +521289,C1CCCN(c2nc3nonc3nc2N2CCCCCC2)CC1,317.20844,[M+H]+,45.0,test,C1CCCN(c2nc3nonc3nc2N2CCCCCC2)CC1 +521290,C1CCCN(c2nc3nonc3nc2N2CCCCCC2)CC1,317.20844,[M+H]+,45.0,test,C1CCCN(c2nc3nonc3nc2N2CCCCCC2)CC1 +521291,C1CCCN(c2nc3nonc3nc2N2CCCCCC2)CC1,317.20844,[M+H]+,45.0,test,C1CCCN(c2nc3nonc3nc2N2CCCCCC2)CC1 +521292,C1CCCN(c2nc3nonc3nc2N2CCCCCC2)CC1,317.20844,[M+H]+,20.0,test,C1CCCN(c2nc3nonc3nc2N2CCCCCC2)CC1 +521293,C1CCCN(c2nc3nonc3nc2N2CCCCCC2)CC1,317.20844,[M+H]+,60.0,test,C1CCCN(c2nc3nonc3nc2N2CCCCCC2)CC1 +521294,COCCn1c(-c2ccnn2C)nnc1N1CCN2CCOCC2C1,348.21425,[M+H]+,20.0,test,COCCn1c(-c2ccnn2C)nnc1N1CCN2CCOCC2C1 +521295,COCCn1c(-c2ccnn2C)nnc1N1CCN2CCOCC2C1,348.21425,[M+H]+,20.0,test,COCCn1c(-c2ccnn2C)nnc1N1CCN2CCOCC2C1 +521296,COCCn1c(-c2ccnn2C)nnc1N1CCN2CCOCC2C1,348.21425,[M+H]+,60.0,test,COCCn1c(-c2ccnn2C)nnc1N1CCN2CCOCC2C1 +521297,COCCn1c(-c2ccnn2C)nnc1N1CCN2CCOCC2C1,348.21425,[M+H]+,20.0,test,COCCn1c(-c2ccnn2C)nnc1N1CCN2CCOCC2C1 +521298,COCCn1c(-c2ccnn2C)nnc1N1CCN2CCOCC2C1,348.21425,[M+H]+,45.0,test,COCCn1c(-c2ccnn2C)nnc1N1CCN2CCOCC2C1 +521299,COCCn1c(-c2ccnn2C)nnc1N1CCN2CCOCC2C1,348.21425,[M+H]+,60.0,test,COCCn1c(-c2ccnn2C)nnc1N1CCN2CCOCC2C1 +521300,COCCn1c(-c2ccnn2C)nnc1N1CCN2CCOCC2C1,348.21425,[M+H]+,20.0,test,COCCn1c(-c2ccnn2C)nnc1N1CCN2CCOCC2C1 +521301,COCCn1c(-c2ccnn2C)nnc1N1CCN2CCOCC2C1,348.21425,[M+H]+,45.0,test,COCCn1c(-c2ccnn2C)nnc1N1CCN2CCOCC2C1 +521302,CCC(C)[C@@H](CO)NC(=O)C1CCN(c2nn3nnnc3cc2)CC1,346.1997,[M-H]-,20.0,test,CCC(C)[C@@H](CO)NC(=O)C1CCN(c2ccc3nnnn3n2)CC1 +521303,CCC(C)[C@@H](CO)NC(=O)C1CCN(c2nn3nnnc3cc2)CC1,346.1997,[M-H]-,20.0,test,CCC(C)[C@@H](CO)NC(=O)C1CCN(c2ccc3nnnn3n2)CC1 +521304,CCC(C)[C@@H](CO)NC(=O)C1CCN(c2nn3nnnc3cc2)CC1,346.1997,[M-H]-,60.0,test,CCC(C)[C@@H](CO)NC(=O)C1CCN(c2ccc3nnnn3n2)CC1 +521305,CCC(C)[C@@H](CO)NC(=O)C1CCN(c2nn3nnnc3cc2)CC1,346.1997,[M-H]-,30.0,test,CCC(C)[C@@H](CO)NC(=O)C1CCN(c2ccc3nnnn3n2)CC1 +521306,CCC(C)[C@@H](CO)NC(=O)C1CCN(c2nn3nnnc3cc2)CC1,346.1997,[M-H]-,20.0,test,CCC(C)[C@@H](CO)NC(=O)C1CCN(c2ccc3nnnn3n2)CC1 +521307,CCC(C)[C@@H](CO)NC(=O)C1CCN(c2nn3nnnc3cc2)CC1,382.17637,[M+Cl]-,20.0,test,CCC(C)[C@@H](CO)NC(=O)C1CCN(c2ccc3nnnn3n2)CC1 +521308,CCC(C)[C@@H](CO)NC(=O)C1CCN(c2nn3nnnc3cc2)CC1,382.17637,[M+Cl]-,20.0,test,CCC(C)[C@@H](CO)NC(=O)C1CCN(c2ccc3nnnn3n2)CC1 +521309,CCC(C)[C@@H](CO)NC(=O)C1CCN(c2nn3nnnc3cc2)CC1,382.17637,[M+Cl]-,30.0,test,CCC(C)[C@@H](CO)NC(=O)C1CCN(c2ccc3nnnn3n2)CC1 +521310,CCC(C)[C@@H](CO)NC(=O)C1CCN(c2nn3nnnc3cc2)CC1,382.17637,[M+Cl]-,20.0,test,CCC(C)[C@@H](CO)NC(=O)C1CCN(c2ccc3nnnn3n2)CC1 +521311,CCC(C)[C@@H](CO)NC(=O)C1CCN(c2nn3nnnc3cc2)CC1,392.20518,[M+FA]-,20.0,test,CCC(C)[C@@H](CO)NC(=O)C1CCN(c2ccc3nnnn3n2)CC1 +521312,CCC(C)[C@@H](CO)NC(=O)C1CCN(c2nn3nnnc3cc2)CC1,392.20518,[M+FA]-,20.0,test,CCC(C)[C@@H](CO)NC(=O)C1CCN(c2ccc3nnnn3n2)CC1 +521313,CCC(C)[C@@H](CO)NC(=O)C1CCN(c2nn3nnnc3cc2)CC1,392.20518,[M+FA]-,60.0,test,CCC(C)[C@@H](CO)NC(=O)C1CCN(c2ccc3nnnn3n2)CC1 +521314,CCC(C)[C@@H](CO)NC(=O)C1CCN(c2nn3nnnc3cc2)CC1,392.20518,[M+FA]-,15.0,test,CCC(C)[C@@H](CO)NC(=O)C1CCN(c2ccc3nnnn3n2)CC1 +521315,CCC(C)[C@@H](CO)NC(=O)C1CCN(c2nn3nnnc3cc2)CC1,392.20518,[M+FA]-,20.0,test,CCC(C)[C@@H](CO)NC(=O)C1CCN(c2ccc3nnnn3n2)CC1 +521316,CCC(C)[C@@H](CO)NC(=O)C1CCN(c2nn3nnnc3cc2)CC1,348.21425,[M+H]+,20.0,test,CCC(C)[C@@H](CO)NC(=O)C1CCN(c2ccc3nnnn3n2)CC1 +521317,CCC(C)[C@@H](CO)NC(=O)C1CCN(c2nn3nnnc3cc2)CC1,348.21425,[M+H]+,20.0,test,CCC(C)[C@@H](CO)NC(=O)C1CCN(c2ccc3nnnn3n2)CC1 +521318,CCC(C)[C@@H](CO)NC(=O)C1CCN(c2nn3nnnc3cc2)CC1,348.21425,[M+H]+,60.0,test,CCC(C)[C@@H](CO)NC(=O)C1CCN(c2ccc3nnnn3n2)CC1 +521319,CCC(C)[C@@H](CO)NC(=O)C1CCN(c2nn3nnnc3cc2)CC1,348.21425,[M+H]+,30.0,test,CCC(C)[C@@H](CO)NC(=O)C1CCN(c2ccc3nnnn3n2)CC1 +521320,CCC(C)[C@@H](CO)NC(=O)C1CCN(c2nn3nnnc3cc2)CC1,348.21425,[M+H]+,20.0,test,CCC(C)[C@@H](CO)NC(=O)C1CCN(c2ccc3nnnn3n2)CC1 +521321,O=S(=O)(c1ccc(C2CCCCC2)cc1)N(CCO)CCO,372.14863,[M+FA]-,60.0,test,O=S(=O)(c1ccc(C2CCCCC2)cc1)N(CCO)CCO +521322,O=S(=O)(c1ccc(C2CCCCC2)cc1)N(CCO)CCO,372.14863,[M+FA]-,15.0,test,O=S(=O)(c1ccc(C2CCCCC2)cc1)N(CCO)CCO +521323,O=S(=O)(c1ccc(C2CCCCC2)cc1)N(CCO)CCO,372.14863,[M+FA]-,20.0,test,O=S(=O)(c1ccc(C2CCCCC2)cc1)N(CCO)CCO +521324,CCCCOc1ccc(S(=O)(=O)NCC2CCCO2)cc1C,328.1577,[M+H]+,20.0,test,CCCCOc1ccc(S(=O)(=O)NCC2CCCO2)cc1C +521325,CCCCOc1ccc(S(=O)(=O)NCC2CCCO2)cc1C,328.1577,[M+H]+,20.0,test,CCCCOc1ccc(S(=O)(=O)NCC2CCCO2)cc1C +521326,CCCCOc1ccc(S(=O)(=O)NCC2CCCO2)cc1C,328.1577,[M+H]+,30.0,test,CCCCOc1ccc(S(=O)(=O)NCC2CCCO2)cc1C +521327,CCCCOc1ccc(S(=O)(=O)NCC2CCCO2)cc1C,328.1577,[M+H]+,60.0,test,CCCCOc1ccc(S(=O)(=O)NCC2CCCO2)cc1C +521328,CCCCOc1ccc(S(=O)(=O)NCC2CCCO2)cc1C,328.1577,[M+H]+,15.0,test,CCCCOc1ccc(S(=O)(=O)NCC2CCCO2)cc1C +521329,CCCCOc1ccc(S(=O)(=O)NCC2CCCO2)cc1C,328.1577,[M+H]+,20.0,test,CCCCOc1ccc(S(=O)(=O)NCC2CCCO2)cc1C +521330,CCCCOc1ccc(S(=O)(=O)NCC2CCCO2)cc1C,328.1577,[M+H]+,20.0,test,CCCCOc1ccc(S(=O)(=O)NCC2CCCO2)cc1C +521331,CCCCOc1ccc(S(=O)(=O)NCC2CCCO2)cc1C,328.1577,[M+H]+,60.0,test,CCCCOc1ccc(S(=O)(=O)NCC2CCCO2)cc1C +521332,CCOc1ccc(OCC)c(S(=O)(=O)N2CCCCCC2)c1,328.1577,[M+H]+,20.0,test,CCOc1ccc(OCC)c(S(=O)(=O)N2CCCCCC2)c1 +521333,CCOc1ccc(OCC)c(S(=O)(=O)N2CCCCCC2)c1,328.1577,[M+H]+,20.0,test,CCOc1ccc(OCC)c(S(=O)(=O)N2CCCCCC2)c1 +521334,CCOc1ccc(OCC)c(S(=O)(=O)N2CCCCCC2)c1,328.1577,[M+H]+,60.0,test,CCOc1ccc(OCC)c(S(=O)(=O)N2CCCCCC2)c1 +521335,CCOc1ccc(OCC)c(S(=O)(=O)N2CCCCCC2)c1,328.1577,[M+H]+,30.0,test,CCOc1ccc(OCC)c(S(=O)(=O)N2CCCCCC2)c1 +521336,CCOc1ccc(OCC)c(S(=O)(=O)N2CCCCCC2)c1,328.1577,[M+H]+,20.0,test,CCOc1ccc(OCC)c(S(=O)(=O)N2CCCCCC2)c1 +521337,CCOc1ccc(OCC)c(S(=O)(=O)N2CCCCCC2)c1,328.1577,[M+H]+,30.0,test,CCOc1ccc(OCC)c(S(=O)(=O)N2CCCCCC2)c1 +521338,CCOc1ccc(OCC)c(S(=O)(=O)N2CCCCCC2)c1,328.1577,[M+H]+,60.0,test,CCOc1ccc(OCC)c(S(=O)(=O)N2CCCCCC2)c1 +521339,CCOc1ccc(OCC)c(S(=O)(=O)N2CCCCCC2)c1,328.1577,[M+H]+,20.0,test,CCOc1ccc(OCC)c(S(=O)(=O)N2CCCCCC2)c1 +521340,CCOc1cc(S(=O)(=O)NC2CCCC2)c(OCC)cc1C,328.1577,[M+H]+,20.0,test,CCOc1cc(S(=O)(=O)NC2CCCC2)c(OCC)cc1C +521341,CCOc1cc(S(=O)(=O)NC2CCCC2)c(OCC)cc1C,328.1577,[M+H]+,20.0,test,CCOc1cc(S(=O)(=O)NC2CCCC2)c(OCC)cc1C +521342,CCOc1cc(S(=O)(=O)NC2CCCC2)c(OCC)cc1C,328.1577,[M+H]+,60.0,test,CCOc1cc(S(=O)(=O)NC2CCCC2)c(OCC)cc1C +521343,CCOc1cc(S(=O)(=O)NC2CCCC2)c(OCC)cc1C,328.1577,[M+H]+,15.0,test,CCOc1cc(S(=O)(=O)NC2CCCC2)c(OCC)cc1C +521344,CCOc1cc(S(=O)(=O)NC2CCCC2)c(OCC)cc1C,328.1577,[M+H]+,20.0,test,CCOc1cc(S(=O)(=O)NC2CCCC2)c(OCC)cc1C +521345,CCOc1cc(S(=O)(=O)NC2CCCC2)c(OCC)cc1C,328.1577,[M+H]+,20.0,test,CCOc1cc(S(=O)(=O)NC2CCCC2)c(OCC)cc1C +521346,CCOc1cc(S(=O)(=O)NC2CCCC2)c(OCC)cc1C,328.1577,[M+H]+,15.0,test,CCOc1cc(S(=O)(=O)NC2CCCC2)c(OCC)cc1C +521347,CCOc1cc(S(=O)(=O)NC2CCCC2)c(OCC)cc1C,328.1577,[M+H]+,60.0,test,CCOc1cc(S(=O)(=O)NC2CCCC2)c(OCC)cc1C +521348,O=S(=O)(c1ccc(C2CCCCC2)cc1)N(CCO)CCO,328.1577,[M+H]+,20.0,test,O=S(=O)(c1ccc(C2CCCCC2)cc1)N(CCO)CCO +521349,O=S(=O)(c1ccc(C2CCCCC2)cc1)N(CCO)CCO,328.1577,[M+H]+,20.0,test,O=S(=O)(c1ccc(C2CCCCC2)cc1)N(CCO)CCO +521350,O=S(=O)(c1ccc(C2CCCCC2)cc1)N(CCO)CCO,328.1577,[M+H]+,60.0,test,O=S(=O)(c1ccc(C2CCCCC2)cc1)N(CCO)CCO +521351,O=S(=O)(c1ccc(C2CCCCC2)cc1)N(CCO)CCO,328.1577,[M+H]+,30.0,test,O=S(=O)(c1ccc(C2CCCCC2)cc1)N(CCO)CCO +521352,O=S(=O)(c1ccc(C2CCCCC2)cc1)N(CCO)CCO,328.1577,[M+H]+,20.0,test,O=S(=O)(c1ccc(C2CCCCC2)cc1)N(CCO)CCO +521353,CN(CCC1CCCCN1C)C(=O)C1CCC(C(F)(F)F)NC1=O,350.20499,[M+H]+,20.0,test,CN(CCC1CCCCN1C)C(=O)C1CCC(C(F)(F)F)NC1=O +521354,CN(CCC1CCCCN1C)C(=O)C1CCC(C(F)(F)F)NC1=O,350.20499,[M+H]+,20.0,test,CN(CCC1CCCCN1C)C(=O)C1CCC(C(F)(F)F)NC1=O +521355,CN(CCC1CCCCN1C)C(=O)C1CCC(C(F)(F)F)NC1=O,350.20499,[M+H]+,30.0,test,CN(CCC1CCCCN1C)C(=O)C1CCC(C(F)(F)F)NC1=O +521356,CN(CCC1CCCCN1C)C(=O)C1CCC(C(F)(F)F)NC1=O,350.20499,[M+H]+,60.0,test,CN(CCC1CCCCN1C)C(=O)C1CCC(C(F)(F)F)NC1=O +521357,CN(CCC1CCCCN1C)C(=O)C1CCC(C(F)(F)F)NC1=O,350.20499,[M+H]+,20.0,test,CN(CCC1CCCCN1C)C(=O)C1CCC(C(F)(F)F)NC1=O +521358,CN(CCC1CCCCN1C)C(=O)C1CCC(C(F)(F)F)NC1=O,350.20499,[M+H]+,45.0,test,CN(CCC1CCCCN1C)C(=O)C1CCC(C(F)(F)F)NC1=O +521359,CN(CCC1CCCCN1C)C(=O)C1CCC(C(F)(F)F)NC1=O,350.20499,[M+H]+,30.0,test,CN(CCC1CCCCN1C)C(=O)C1CCC(C(F)(F)F)NC1=O +521360,CN(CCC1CCCCN1C)C(=O)C1CCC(C(F)(F)F)NC1=O,350.20499,[M+H]+,60.0,test,CN(CCC1CCCCN1C)C(=O)C1CCC(C(F)(F)F)NC1=O +521361,CN(CCC1CCCCN1C)C(=O)C1CCC(C(F)(F)F)NC1=O,350.20499,[M+H]+,20.0,test,CN(CCC1CCCCN1C)C(=O)C1CCC(C(F)(F)F)NC1=O +521362,CC(C)CC(=O)N1CCC(NC(=O)[C@H]2CC2(C)C)CC1,281.22235,[M+H]+,20.0,test,CC(C)CC(=O)N1CCC(NC(=O)[C@H]2CC2(C)C)CC1 +521363,CC(C)CC(=O)N1CCC(NC(=O)[C@H]2CC2(C)C)CC1,281.22235,[M+H]+,20.0,test,CC(C)CC(=O)N1CCC(NC(=O)[C@H]2CC2(C)C)CC1 +521364,CC(C)CC(=O)N1CCC(NC(=O)[C@H]2CC2(C)C)CC1,281.22235,[M+H]+,30.0,test,CC(C)CC(=O)N1CCC(NC(=O)[C@H]2CC2(C)C)CC1 +521365,CC(C)CC(=O)N1CCC(NC(=O)[C@H]2CC2(C)C)CC1,281.22235,[M+H]+,60.0,test,CC(C)CC(=O)N1CCC(NC(=O)[C@H]2CC2(C)C)CC1 +521366,CC(C)CC(=O)N1CCC(NC(=O)[C@H]2CC2(C)C)CC1,281.22235,[M+H]+,15.0,test,CC(C)CC(=O)N1CCC(NC(=O)[C@H]2CC2(C)C)CC1 +521367,CC(C)CC(=O)N1CCC(NC(=O)[C@H]2CC2(C)C)CC1,281.22235,[M+H]+,20.0,test,CC(C)CC(=O)N1CCC(NC(=O)[C@H]2CC2(C)C)CC1 +521368,CC(C)CC(=O)N1CCC(NC(=O)[C@H]2CC2(C)C)CC1,281.22235,[M+H]+,60.0,test,CC(C)CC(=O)N1CCC(NC(=O)[C@H]2CC2(C)C)CC1 +521369,CC(C)CC(=O)N1CCC(NC(=O)[C@H]2CC2(C)C)CC1,281.22235,[M+H]+,20.0,test,CC(C)CC(=O)N1CCC(NC(=O)[C@H]2CC2(C)C)CC1 +521370,COC1CCC(CNC(=O)C2NCC23CCCC3)CC1,281.22235,[M+H]+,20.0,test,COC1CCC(CNC(=O)C2NCC23CCCC3)CC1 +521371,COC1CCC(CNC(=O)C2NCC23CCCC3)CC1,281.22235,[M+H]+,20.0,test,COC1CCC(CNC(=O)C2NCC23CCCC3)CC1 +521372,COC1CCC(CNC(=O)C2NCC23CCCC3)CC1,281.22235,[M+H]+,60.0,test,COC1CCC(CNC(=O)C2NCC23CCCC3)CC1 +521373,COC1CCC(CNC(=O)C2NCC23CCCC3)CC1,281.22235,[M+H]+,30.0,test,COC1CCC(CNC(=O)C2NCC23CCCC3)CC1 +521374,COC1CCC(CNC(=O)C2NCC23CCCC3)CC1,281.22235,[M+H]+,20.0,test,COC1CCC(CNC(=O)C2NCC23CCCC3)CC1 +521375,COC1CCC(CNC(=O)C2NCC23CCCC3)CC1,281.22235,[M+H]+,60.0,test,COC1CCC(CNC(=O)C2NCC23CCCC3)CC1 +521376,COC1CCC(CNC(=O)C2NCC23CCCC3)CC1,281.22235,[M+H]+,30.0,test,COC1CCC(CNC(=O)C2NCC23CCCC3)CC1 +521377,COC1CCC(CNC(=O)C2NCC23CCCC3)CC1,281.22235,[M+H]+,20.0,test,COC1CCC(CNC(=O)C2NCC23CCCC3)CC1 +521378,CN(C)CCOCC(=O)NC12CC3CC(CC(C3)C1)C2,281.22235,[M+H]+,20.0,test,CN(C)CCOCC(=O)NC12CC3CC(CC(C3)C1)C2 +521379,CN(C)CCOCC(=O)NC12CC3CC(CC(C3)C1)C2,281.22235,[M+H]+,20.0,test,CN(C)CCOCC(=O)NC12CC3CC(CC(C3)C1)C2 +521380,CN(C)CCOCC(=O)NC12CC3CC(CC(C3)C1)C2,281.22235,[M+H]+,60.0,test,CN(C)CCOCC(=O)NC12CC3CC(CC(C3)C1)C2 +521381,CN(C)CCOCC(=O)NC12CC3CC(CC(C3)C1)C2,281.22235,[M+H]+,20.0,test,CN(C)CCOCC(=O)NC12CC3CC(CC(C3)C1)C2 +521382,CN(C)CCOCC(=O)NC12CC3CC(CC(C3)C1)C2,281.22235,[M+H]+,45.0,test,CN(C)CCOCC(=O)NC12CC3CC(CC(C3)C1)C2 +521383,CN(C)CCOCC(=O)NC12CC3CC(CC(C3)C1)C2,281.22235,[M+H]+,60.0,test,CN(C)CCOCC(=O)NC12CC3CC(CC(C3)C1)C2 +521384,CN(C)CCOCC(=O)NC12CC3CC(CC(C3)C1)C2,281.22235,[M+H]+,20.0,test,CN(C)CCOCC(=O)NC12CC3CC(CC(C3)C1)C2 +521385,CN(C)CCOCC(=O)NC12CC3CC(CC(C3)C1)C2,281.22235,[M+H]+,45.0,test,CN(C)CCOCC(=O)NC12CC3CC(CC(C3)C1)C2 +521386,CN(C)CCOCC(=O)NC12CC3CC(CC(C3)C1)C2,281.22235,[M+H]+,20.0,test,CN(C)CCOCC(=O)NC12CC3CC(CC(C3)C1)C2 +521387,CN(C)CCOCC(=O)NC12CC3CC(CC(C3)C1)C2,281.22235,[M+H]+,20.0,test,CN(C)CCOCC(=O)NC12CC3CC(CC(C3)C1)C2 +521388,CN(C)CCOCC(=O)NC12CC3CC(CC(C3)C1)C2,281.22235,[M+H]+,60.0,test,CN(C)CCOCC(=O)NC12CC3CC(CC(C3)C1)C2 +521389,CN(C)CCOCC(=O)NC12CC3CC(CC(C3)C1)C2,281.22235,[M+H]+,20.0,test,CN(C)CCOCC(=O)NC12CC3CC(CC(C3)C1)C2 +521390,CN(C)CCOCC(=O)NC12CC3CC(CC(C3)C1)C2,281.22235,[M+H]+,45.0,test,CN(C)CCOCC(=O)NC12CC3CC(CC(C3)C1)C2 +521391,CN(C)CCOCC(=O)NC12CC3CC(CC(C3)C1)C2,281.22235,[M+H]+,60.0,test,CN(C)CCOCC(=O)NC12CC3CC(CC(C3)C1)C2 +521392,CN(C)CCOCC(=O)NC12CC3CC(CC(C3)C1)C2,281.22235,[M+H]+,20.0,test,CN(C)CCOCC(=O)NC12CC3CC(CC(C3)C1)C2 +521393,CN(C)CCOCC(=O)NC12CC3CC(CC(C3)C1)C2,281.22235,[M+H]+,45.0,test,CN(C)CCOCC(=O)NC12CC3CC(CC(C3)C1)C2 +521394,COc1c(C)ncnc1N1CCC(CN(C)C(C)C)CC1,293.23359,[M+H]+,20.0,test,COc1c(C)ncnc1N1CCC(CN(C)C(C)C)CC1 +521395,COc1c(C)ncnc1N1CCC(CN(C)C(C)C)CC1,293.23359,[M+H]+,20.0,test,COc1c(C)ncnc1N1CCC(CN(C)C(C)C)CC1 +521396,COc1c(C)ncnc1N1CCC(CN(C)C(C)C)CC1,293.23359,[M+H]+,60.0,test,COc1c(C)ncnc1N1CCC(CN(C)C(C)C)CC1 +521397,COc1c(C)ncnc1N1CCC(CN(C)C(C)C)CC1,293.23359,[M+H]+,20.0,test,COc1c(C)ncnc1N1CCC(CN(C)C(C)C)CC1 +521398,COc1c(C)ncnc1N1CCC(CN(C)C(C)C)CC1,293.23359,[M+H]+,45.0,test,COc1c(C)ncnc1N1CCC(CN(C)C(C)C)CC1 +521399,COc1c(C)ncnc1N1CCC(CN(C)C(C)C)CC1,293.23359,[M+H]+,60.0,test,COc1c(C)ncnc1N1CCC(CN(C)C(C)C)CC1 +521400,COc1c(C)ncnc1N1CCC(CN(C)C(C)C)CC1,293.23359,[M+H]+,20.0,test,COc1c(C)ncnc1N1CCC(CN(C)C(C)C)CC1 +521401,COc1c(C)ncnc1N1CCC(CN(C)C(C)C)CC1,293.23359,[M+H]+,45.0,test,COc1c(C)ncnc1N1CCC(CN(C)C(C)C)CC1 +521402,Cc1c(C(C)NC(=O)N(C)CC2CCCCC2)cnn1C,293.23359,[M+H]+,20.0,test,Cc1c(C(C)NC(=O)N(C)CC2CCCCC2)cnn1C +521403,Cc1c(C(C)NC(=O)N(C)CC2CCCCC2)cnn1C,293.23359,[M+H]+,20.0,test,Cc1c(C(C)NC(=O)N(C)CC2CCCCC2)cnn1C +521404,Cc1c(C(C)NC(=O)N(C)CC2CCCCC2)cnn1C,293.23359,[M+H]+,60.0,test,Cc1c(C(C)NC(=O)N(C)CC2CCCCC2)cnn1C +521405,Cc1c(C(C)NC(=O)N(C)CC2CCCCC2)cnn1C,293.23359,[M+H]+,30.0,test,Cc1c(C(C)NC(=O)N(C)CC2CCCCC2)cnn1C +521406,Cc1c(C(C)NC(=O)N(C)CC2CCCCC2)cnn1C,293.23359,[M+H]+,20.0,test,Cc1c(C(C)NC(=O)N(C)CC2CCCCC2)cnn1C +521407,Cc1c(C(C)NC(=O)N(C)CC2CCCCC2)cnn1C,293.23359,[M+H]+,60.0,test,Cc1c(C(C)NC(=O)N(C)CC2CCCCC2)cnn1C +521408,Cc1c(C(C)NC(=O)N(C)CC2CCCCC2)cnn1C,293.23359,[M+H]+,30.0,test,Cc1c(C(C)NC(=O)N(C)CC2CCCCC2)cnn1C +521409,Cc1c(C(C)NC(=O)N(C)CC2CCCCC2)cnn1C,293.23359,[M+H]+,20.0,test,Cc1c(C(C)NC(=O)N(C)CC2CCCCC2)cnn1C +521410,CCN(CC)S(=O)(=O)c1c(N2CCN(C(C)C)CC2)ccnc1,341.20057,[M+H]+,20.0,test,CCN(CC)S(=O)(=O)c1cnccc1N1CCN(C(C)C)CC1 +521411,CCN(CC)S(=O)(=O)c1c(N2CCN(C(C)C)CC2)ccnc1,341.20057,[M+H]+,20.0,test,CCN(CC)S(=O)(=O)c1cnccc1N1CCN(C(C)C)CC1 +521412,CCN(CC)S(=O)(=O)c1c(N2CCN(C(C)C)CC2)ccnc1,341.20057,[M+H]+,60.0,test,CCN(CC)S(=O)(=O)c1cnccc1N1CCN(C(C)C)CC1 +521413,CCN(CC)S(=O)(=O)c1c(N2CCN(C(C)C)CC2)ccnc1,341.20057,[M+H]+,20.0,test,CCN(CC)S(=O)(=O)c1cnccc1N1CCN(C(C)C)CC1 +521414,CCN(CC)S(=O)(=O)c1c(N2CCN(C(C)C)CC2)ccnc1,341.20057,[M+H]+,45.0,test,CCN(CC)S(=O)(=O)c1cnccc1N1CCN(C(C)C)CC1 +521415,CCN(CC)S(=O)(=O)c1cnccc1N1CCN(C(C)C)CC1,341.20057,[M+H]+,20.0,test,CCN(CC)S(=O)(=O)c1cnccc1N1CCN(C(C)C)CC1 +521416,CCN(CC)S(=O)(=O)c1cnccc1N1CCN(C(C)C)CC1,341.20057,[M+H]+,20.0,test,CCN(CC)S(=O)(=O)c1cnccc1N1CCN(C(C)C)CC1 +521417,CCN(CC)S(=O)(=O)c1cnccc1N1CCN(C(C)C)CC1,341.20057,[M+H]+,45.0,test,CCN(CC)S(=O)(=O)c1cnccc1N1CCN(C(C)C)CC1 +521418,CCN(CC)S(=O)(=O)c1cnccc1N1CCN(C(C)C)CC1,341.20057,[M+H]+,60.0,test,CCN(CC)S(=O)(=O)c1cnccc1N1CCN(C(C)C)CC1 +521419,CCN(CC)S(=O)(=O)c1cnccc1N1CCN(C(C)C)CC1,341.20057,[M+H]+,20.0,test,CCN(CC)S(=O)(=O)c1cnccc1N1CCN(C(C)C)CC1 +521420,CCN(CC)S(=O)(=O)c1cnccc1N1CCN(C(C)C)CC1,341.20057,[M+H]+,45.0,test,CCN(CC)S(=O)(=O)c1cnccc1N1CCN(C(C)C)CC1 +521421,CCN(CC)S(=O)(=O)c1cnccc1N1CCN(C(C)C)CC1,341.20057,[M+H]+,20.0,test,CCN(CC)S(=O)(=O)c1cnccc1N1CCN(C(C)C)CC1 +521422,CCN(CC)S(=O)(=O)c1cnccc1N1CCN(C(C)C)CC1,341.20057,[M+H]+,60.0,test,CCN(CC)S(=O)(=O)c1cnccc1N1CCN(C(C)C)CC1 +521423,CCCCCCC1OC23OC1CCC2CCC(O)C3O,283.19148,[M-H]-,20.0,test,CCCCCCC1OC23OC1CCC2CCC(O)C3O +521424,CCCCCCC1OC23OC1CCC2CCC(O)C3O,283.19148,[M-H]-,20.0,test,CCCCCCC1OC23OC1CCC2CCC(O)C3O +521425,CCCCCCC1OC23OC1CCC2CCC(O)C3O,283.19148,[M-H]-,30.0,test,CCCCCCC1OC23OC1CCC2CCC(O)C3O +521426,CCCCCCC1OC23OC1CCC2CCC(O)C3O,283.19148,[M-H]-,20.0,test,CCCCCCC1OC23OC1CCC2CCC(O)C3O +521427,CCCCCCC1OC23OC1CCC2CCC(O)C3O,285.20603,[M+H]+,20.0,test,CCCCCCC1OC23OC1CCC2CCC(O)C3O +521428,CCCCCCC1OC23OC1CCC2CCC(O)C3O,285.20603,[M+H]+,20.0,test,CCCCCCC1OC23OC1CCC2CCC(O)C3O +521429,CCCCCCC1OC23OC1CCC2CCC(O)C3O,285.20603,[M+H]+,60.0,test,CCCCCCC1OC23OC1CCC2CCC(O)C3O +521430,CCCCCCC1OC23OC1CCC2CCC(O)C3O,285.20603,[M+H]+,15.0,test,CCCCCCC1OC23OC1CCC2CCC(O)C3O +521431,CCCCCCC1OC23OC1CCC2CCC(O)C3O,285.20603,[M+H]+,20.0,test,CCCCCCC1OC23OC1CCC2CCC(O)C3O +521432,CCCCCCC1OC23OC1CCC2CCC(O)C3O,285.20603,[M+H]+,60.0,test,CCCCCCC1OC23OC1CCC2CCC(O)C3O +521433,CCCCCCC1OC23OC1CCC2CCC(O)C3O,285.20603,[M+H]+,15.0,test,CCCCCCC1OC23OC1CCC2CCC(O)C3O +521434,CCCCCCC1OC23OC1CCC2CCC(O)C3O,285.20603,[M+H]+,20.0,test,CCCCCCC1OC23OC1CCC2CCC(O)C3O +521435,CCCS(=O)(=O)N1CCC(C(=O)NC2CCCCC2C)CC1,365.16712,[M+Cl]-,20.0,test,CCCS(=O)(=O)N1CCC(C(=O)NC2CCCCC2C)CC1 +521436,CCCS(=O)(=O)N1CCC(C(=O)NC2CCCCC2C)CC1,365.16712,[M+Cl]-,20.0,test,CCCS(=O)(=O)N1CCC(C(=O)NC2CCCCC2C)CC1 +521437,CCCS(=O)(=O)N1CCC(C(=O)NC2CCCCC2C)CC1,365.16712,[M+Cl]-,15.0,test,CCCS(=O)(=O)N1CCC(C(=O)NC2CCCCC2C)CC1 +521438,CCCS(=O)(=O)N1CCC(C(=O)NC2CCCCC2C)CC1,365.16712,[M+Cl]-,60.0,test,CCCS(=O)(=O)N1CCC(C(=O)NC2CCCCC2C)CC1 +521439,CCCS(=O)(=O)N1CCC(C(=O)NC2CCCCC2C)CC1,365.16712,[M+Cl]-,20.0,test,CCCS(=O)(=O)N1CCC(C(=O)NC2CCCCC2C)CC1 +521440,CCCS(=O)(=O)N1CCC(C(=O)NC2CCCCC2C)CC1,331.20499,[M+H]+,20.0,test,CCCS(=O)(=O)N1CCC(C(=O)NC2CCCCC2C)CC1 +521441,CCCS(=O)(=O)N1CCC(C(=O)NC2CCCCC2C)CC1,331.20499,[M+H]+,20.0,test,CCCS(=O)(=O)N1CCC(C(=O)NC2CCCCC2C)CC1 +521442,CCCS(=O)(=O)N1CCC(C(=O)NC2CCCCC2C)CC1,331.20499,[M+H]+,60.0,test,CCCS(=O)(=O)N1CCC(C(=O)NC2CCCCC2C)CC1 +521443,CCCS(=O)(=O)N1CCC(C(=O)NC2CCCCC2C)CC1,331.20499,[M+H]+,30.0,test,CCCS(=O)(=O)N1CCC(C(=O)NC2CCCCC2C)CC1 +521444,CCCS(=O)(=O)N1CCC(C(=O)NC2CCCCC2C)CC1,331.20499,[M+H]+,20.0,test,CCCS(=O)(=O)N1CCC(C(=O)NC2CCCCC2C)CC1 +521445,O=c1[nH]c(-c2ncccn2)nc2c1sc(-c1c(Cl)cc(Cl)cc1)c2,374.98686,[M+H]+,20.0,test,O=c1[nH]c(-c2ncccn2)nc2cc(-c3ccc(Cl)cc3Cl)sc12 +521446,O=c1[nH]c(-c2ncccn2)nc2c1sc(-c1c(Cl)cc(Cl)cc1)c2,374.98686,[M+H]+,20.0,test,O=c1[nH]c(-c2ncccn2)nc2cc(-c3ccc(Cl)cc3Cl)sc12 +521447,O=c1[nH]c(-c2ncccn2)nc2c1sc(-c1c(Cl)cc(Cl)cc1)c2,374.98686,[M+H]+,60.0,test,O=c1[nH]c(-c2ncccn2)nc2cc(-c3ccc(Cl)cc3Cl)sc12 +521448,O=c1[nH]c(-c2ncccn2)nc2c1sc(-c1c(Cl)cc(Cl)cc1)c2,374.98686,[M+H]+,20.0,test,O=c1[nH]c(-c2ncccn2)nc2cc(-c3ccc(Cl)cc3Cl)sc12 +521449,O=c1[nH]c(-c2ncccn2)nc2c1sc(-c1c(Cl)cc(Cl)cc1)c2,374.98686,[M+H]+,60.0,test,O=c1[nH]c(-c2ncccn2)nc2cc(-c3ccc(Cl)cc3Cl)sc12 +521450,O=C(Nc1cc2c(cc1)c1ccccc1o2)c1ccc([N+](=O)[O-])o1,321.05169,[M-H]-,20.0,test,O=C(Nc1ccc2c(c1)oc1ccccc12)c1ccc([N+](=O)[O-])o1 +521451,O=C(Nc1cc2c(cc1)c1ccccc1o2)c1ccc([N+](=O)[O-])o1,321.05169,[M-H]-,20.0,test,O=C(Nc1ccc2c(c1)oc1ccccc12)c1ccc([N+](=O)[O-])o1 +521452,O=C(Nc1cc2c(cc1)c1ccccc1o2)c1ccc([N+](=O)[O-])o1,321.05169,[M-H]-,60.0,test,O=C(Nc1ccc2c(c1)oc1ccccc12)c1ccc([N+](=O)[O-])o1 +521453,O=C(Nc1cc2c(cc1)c1ccccc1o2)c1ccc([N+](=O)[O-])o1,321.05169,[M-H]-,30.0,test,O=C(Nc1ccc2c(c1)oc1ccccc12)c1ccc([N+](=O)[O-])o1 +521454,O=C(Nc1cc2c(cc1)c1ccccc1o2)c1ccc([N+](=O)[O-])o1,321.05169,[M-H]-,20.0,test,O=C(Nc1ccc2c(c1)oc1ccccc12)c1ccc([N+](=O)[O-])o1 +521455,O=C(Nc1cc2c(cc1)c1ccccc1o2)c1ccc([N+](=O)[O-])o1,321.05169,[M-H]-,60.0,test,O=C(Nc1ccc2c(c1)oc1ccccc12)c1ccc([N+](=O)[O-])o1 +521456,O=C(Nc1cc2c(cc1)c1ccccc1o2)c1ccc([N+](=O)[O-])o1,321.05169,[M-H]-,30.0,test,O=C(Nc1ccc2c(c1)oc1ccccc12)c1ccc([N+](=O)[O-])o1 +521457,O=C(Nc1cc2c(cc1)c1ccccc1o2)c1ccc([N+](=O)[O-])o1,321.05169,[M-H]-,20.0,test,O=C(Nc1ccc2c(c1)oc1ccccc12)c1ccc([N+](=O)[O-])o1 +521458,N#Cc1c(-c2cccs2)c2c([nH]c1=O)-c1ccccc1SC2,321.01618,[M-H]-,60.0,test,N#Cc1c(-c2cccs2)c2c([nH]c1=O)-c1ccccc1SC2 +521459,N#Cc1c(-c2cccs2)c2c([nH]c1=O)-c1ccccc1SC2,321.01618,[M-H]-,20.0,test,N#Cc1c(-c2cccs2)c2c([nH]c1=O)-c1ccccc1SC2 +521460,O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccc(Br)cn1)c1ccco1,417.95996,[M-H]-,20.0,test,O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccc(Br)cn1)c1ccco1 +521461,O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccc(Br)cn1)c1ccco1,417.95996,[M-H]-,20.0,test,O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccc(Br)cn1)c1ccco1 +521462,O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccc(Br)cn1)c1ccco1,417.95996,[M-H]-,60.0,test,O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccc(Br)cn1)c1ccco1 +521463,O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccc(Br)cn1)c1ccco1,417.95996,[M-H]-,30.0,test,O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccc(Br)cn1)c1ccco1 +521464,O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccc(Br)cn1)c1ccco1,417.95996,[M-H]-,20.0,test,O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccc(Br)cn1)c1ccco1 +521465,O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccc(Br)cn1)c1ccco1,417.95996,[M-H]-,30.0,test,O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccc(Br)cn1)c1ccco1 +521466,O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccc(Br)cn1)c1ccco1,417.95996,[M-H]-,60.0,test,O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccc(Br)cn1)c1ccco1 +521467,O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccc(Br)cn1)c1ccco1,417.95996,[M-H]-,20.0,test,O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccc(Br)cn1)c1ccco1 +521468,O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccc(Br)cn1)c1ccco1,419.97451,[M+H]+,20.0,test,O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccc(Br)cn1)c1ccco1 +521469,O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccc(Br)cn1)c1ccco1,419.97451,[M+H]+,20.0,test,O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccc(Br)cn1)c1ccco1 +521470,O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccc(Br)cn1)c1ccco1,419.97451,[M+H]+,60.0,test,O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccc(Br)cn1)c1ccco1 +521471,O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccc(Br)cn1)c1ccco1,419.97451,[M+H]+,15.0,test,O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccc(Br)cn1)c1ccco1 +521472,O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccc(Br)cn1)c1ccco1,419.97451,[M+H]+,20.0,test,O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccc(Br)cn1)c1ccco1 +521473,O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccc(Br)cn1)c1ccco1,419.97451,[M+H]+,60.0,test,O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccc(Br)cn1)c1ccco1 +521474,O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccc(Br)cn1)c1ccco1,419.97451,[M+H]+,20.0,test,O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccc(Br)cn1)c1ccco1 +521475,O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccc(Br)cn1)c1ccco1,419.97451,[M+H]+,15.0,test,O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccc(Br)cn1)c1ccco1 +521476,O=C(Nc1nc2c(s1)COc1ccccc1-2)c1ccccc1Cl,341.0157,[M-H]-,20.0,test,O=C(Nc1nc2c(s1)COc1ccccc1-2)c1ccccc1Cl +521477,O=C(Nc1nc2c(s1)COc1ccccc1-2)c1ccccc1Cl,341.0157,[M-H]-,20.0,test,O=C(Nc1nc2c(s1)COc1ccccc1-2)c1ccccc1Cl +521478,O=C(Nc1nc2c(s1)COc1ccccc1-2)c1ccccc1Cl,341.0157,[M-H]-,45.0,test,O=C(Nc1nc2c(s1)COc1ccccc1-2)c1ccccc1Cl +521479,O=C(Nc1nc2c(s1)COc1ccccc1-2)c1ccccc1Cl,341.0157,[M-H]-,60.0,test,O=C(Nc1nc2c(s1)COc1ccccc1-2)c1ccccc1Cl +521480,O=C(Nc1nc2c(s1)COc1ccccc1-2)c1ccccc1Cl,341.0157,[M-H]-,20.0,test,O=C(Nc1nc2c(s1)COc1ccccc1-2)c1ccccc1Cl +521481,O=C(Nc1nc2c(s1)COc1ccccc1-2)c1ccccc1Cl,341.0157,[M-H]-,20.0,test,O=C(Nc1nc2c(s1)COc1ccccc1-2)c1ccccc1Cl +521482,O=C(Nc1nc2c(s1)COc1ccccc1-2)c1ccccc1Cl,341.0157,[M-H]-,45.0,test,O=C(Nc1nc2c(s1)COc1ccccc1-2)c1ccccc1Cl +521483,O=C(Nc1nc2c(s1)COc1ccccc1-2)c1ccccc1Cl,341.0157,[M-H]-,60.0,test,O=C(Nc1nc2c(s1)COc1ccccc1-2)c1ccccc1Cl +521484,O=C(Nc1nc2c(s1)COc1ccccc1-2)c1ccccc1Cl,343.03025,[M+H]+,20.0,test,O=C(Nc1nc2c(s1)COc1ccccc1-2)c1ccccc1Cl +521485,O=C(Nc1nc2c(s1)COc1ccccc1-2)c1ccccc1Cl,343.03025,[M+H]+,20.0,test,O=C(Nc1nc2c(s1)COc1ccccc1-2)c1ccccc1Cl +521486,O=C(Nc1nc2c(s1)COc1ccccc1-2)c1ccccc1Cl,343.03025,[M+H]+,60.0,test,O=C(Nc1nc2c(s1)COc1ccccc1-2)c1ccccc1Cl +521487,O=C(Nc1nc2c(s1)COc1ccccc1-2)c1ccccc1Cl,343.03025,[M+H]+,30.0,test,O=C(Nc1nc2c(s1)COc1ccccc1-2)c1ccccc1Cl +521488,O=C(Nc1nc2c(s1)COc1ccccc1-2)c1ccccc1Cl,343.03025,[M+H]+,20.0,test,O=C(Nc1nc2c(s1)COc1ccccc1-2)c1ccccc1Cl +521489,Fc1cc(F)cc(Cc2nc3nccc(-c4ccccn4)n3n2)c1,324.10553,[M+H]+,20.0,test,Fc1cc(F)cc(Cc2nc3nccc(-c4ccccn4)n3n2)c1 +521490,Fc1cc(F)cc(Cc2nc3nccc(-c4ccccn4)n3n2)c1,324.10553,[M+H]+,20.0,test,Fc1cc(F)cc(Cc2nc3nccc(-c4ccccn4)n3n2)c1 +521491,Fc1cc(F)cc(Cc2nc3nccc(-c4ccccn4)n3n2)c1,324.10553,[M+H]+,60.0,test,Fc1cc(F)cc(Cc2nc3nccc(-c4ccccn4)n3n2)c1 +521492,Fc1cc(F)cc(Cc2nc3nccc(-c4ccccn4)n3n2)c1,324.10553,[M+H]+,20.0,test,Fc1cc(F)cc(Cc2nc3nccc(-c4ccccn4)n3n2)c1 +521493,Fc1cc(F)cc(Cc2nc3nccc(-c4ccccn4)n3n2)c1,324.10553,[M+H]+,60.0,test,Fc1cc(F)cc(Cc2nc3nccc(-c4ccccn4)n3n2)c1 +521494,Fc1cc(F)cc(Cc2nc3nccc(-c4ccccn4)n3n2)c1,324.10553,[M+H]+,20.0,test,Fc1cc(F)cc(Cc2nc3nccc(-c4ccccn4)n3n2)c1 +521495,COc1cccc2c3c4c(cc(C(=O)O)c3c([N+](=O)[O-])cc12)OCO4,324.05027,[M+H-H2O]+,20.0,test,COc1cccc2c1cc([N+](=O)[O-])c1c(C(=O)O)cc3c(c12)OCO3 +521496,COc1cccc2c3c4c(cc(C(=O)O)c3c([N+](=O)[O-])cc12)OCO4,324.05027,[M+H-H2O]+,20.0,test,COc1cccc2c1cc([N+](=O)[O-])c1c(C(=O)O)cc3c(c12)OCO3 +521497,COc1cccc2c3c4c(cc(C(=O)O)c3c([N+](=O)[O-])cc12)OCO4,324.05027,[M+H-H2O]+,20.0,test,COc1cccc2c1cc([N+](=O)[O-])c1c(C(=O)O)cc3c(c12)OCO3 +521498,COc1cccc2c3c4c(cc(C(=O)O)c3c([N+](=O)[O-])cc12)OCO4,324.05027,[M+H-H2O]+,60.0,test,COc1cccc2c1cc([N+](=O)[O-])c1c(C(=O)O)cc3c(c12)OCO3 +521499,COc1cccc2c3c4c(cc(C(=O)O)c3c([N+](=O)[O-])cc12)OCO4,324.05027,[M+H-H2O]+,30.0,test,COc1cccc2c1cc([N+](=O)[O-])c1c(C(=O)O)cc3c(c12)OCO3 +521500,COc1cccc2c3c4c(cc(C(=O)O)c3c([N+](=O)[O-])cc12)OCO4,324.05027,[M+H-H2O]+,20.0,test,COc1cccc2c1cc([N+](=O)[O-])c1c(C(=O)O)cc3c(c12)OCO3 +521501,C[C@@H](NC(=O)c1c(Cl)c(N)ncn1)c1ncc(C(=O)Nc2ncc(Cl)c(C(F)(F)F)c2)s1,504.00296,[M-H]-,20.0,test,C[C@@H](NC(=O)c1ncnc(N)c1Cl)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1 +521502,C[C@@H](NC(=O)c1c(Cl)c(N)ncn1)c1ncc(C(=O)Nc2ncc(Cl)c(C(F)(F)F)c2)s1,504.00296,[M-H]-,20.0,test,C[C@@H](NC(=O)c1ncnc(N)c1Cl)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1 +521503,C[C@@H](NC(=O)c1c(Cl)c(N)ncn1)c1ncc(C(=O)Nc2ncc(Cl)c(C(F)(F)F)c2)s1,504.00296,[M-H]-,60.0,test,C[C@@H](NC(=O)c1ncnc(N)c1Cl)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1 +521504,C[C@@H](NC(=O)c1c(Cl)c(N)ncn1)c1ncc(C(=O)Nc2ncc(Cl)c(C(F)(F)F)c2)s1,504.00296,[M-H]-,20.0,test,C[C@@H](NC(=O)c1ncnc(N)c1Cl)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1 +521505,C[C@@H](NC(=O)c1c(Cl)c(N)ncn1)c1ncc(C(=O)Nc2ncc(Cl)c(C(F)(F)F)c2)s1,504.00296,[M-H]-,45.0,test,C[C@@H](NC(=O)c1ncnc(N)c1Cl)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1 +521506,C[C@@H](NC(=O)c1c(Cl)c(N)ncn1)c1ncc(C(=O)Nc2ncc(Cl)c(C(F)(F)F)c2)s1,506.01751,[M+H]+,20.0,test,C[C@@H](NC(=O)c1ncnc(N)c1Cl)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1 +521507,C[C@@H](NC(=O)c1c(Cl)c(N)ncn1)c1ncc(C(=O)Nc2ncc(Cl)c(C(F)(F)F)c2)s1,506.01751,[M+H]+,20.0,test,C[C@@H](NC(=O)c1ncnc(N)c1Cl)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1 +521508,C[C@@H](NC(=O)c1c(Cl)c(N)ncn1)c1ncc(C(=O)Nc2ncc(Cl)c(C(F)(F)F)c2)s1,506.01751,[M+H]+,60.0,test,C[C@@H](NC(=O)c1ncnc(N)c1Cl)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1 +521509,C[C@@H](NC(=O)c1c(Cl)c(N)ncn1)c1ncc(C(=O)Nc2ncc(Cl)c(C(F)(F)F)c2)s1,506.01751,[M+H]+,30.0,test,C[C@@H](NC(=O)c1ncnc(N)c1Cl)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1 +521510,C[C@@H](NC(=O)c1c(Cl)c(N)ncn1)c1ncc(C(=O)Nc2ncc(Cl)c(C(F)(F)F)c2)s1,506.01751,[M+H]+,20.0,test,C[C@@H](NC(=O)c1ncnc(N)c1Cl)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1 +521511,CS(=O)(=O)Oc1cc2c(cc1)c(NC(N)=O)c(C(=O)c1c(Cl)cc(Cl)cc1)o2,440.97204,[M-H]-,20.0,test,CS(=O)(=O)Oc1ccc2c(NC(N)=O)c(C(=O)c3ccc(Cl)cc3Cl)oc2c1 +521512,CS(=O)(=O)Oc1cc2c(cc1)c(NC(N)=O)c(C(=O)c1c(Cl)cc(Cl)cc1)o2,440.97204,[M-H]-,20.0,test,CS(=O)(=O)Oc1ccc2c(NC(N)=O)c(C(=O)c3ccc(Cl)cc3Cl)oc2c1 +521513,CS(=O)(=O)Oc1cc2c(cc1)c(NC(N)=O)c(C(=O)c1c(Cl)cc(Cl)cc1)o2,440.97204,[M-H]-,60.0,test,CS(=O)(=O)Oc1ccc2c(NC(N)=O)c(C(=O)c3ccc(Cl)cc3Cl)oc2c1 +521514,CS(=O)(=O)Oc1cc2c(cc1)c(NC(N)=O)c(C(=O)c1c(Cl)cc(Cl)cc1)o2,440.97204,[M-H]-,15.0,test,CS(=O)(=O)Oc1ccc2c(NC(N)=O)c(C(=O)c3ccc(Cl)cc3Cl)oc2c1 +521515,CS(=O)(=O)Oc1cc2c(cc1)c(NC(N)=O)c(C(=O)c1c(Cl)cc(Cl)cc1)o2,440.97204,[M-H]-,20.0,test,CS(=O)(=O)Oc1ccc2c(NC(N)=O)c(C(=O)c3ccc(Cl)cc3Cl)oc2c1 +521516,CS(=O)(=O)Oc1cc2c(cc1)c(NC(N)=O)c(C(=O)c1c(Cl)cc(Cl)cc1)o2,424.97603,[M+H-H2O]+,20.0,test,CS(=O)(=O)Oc1ccc2c(NC(N)=O)c(C(=O)c3ccc(Cl)cc3Cl)oc2c1 +521517,CS(=O)(=O)Oc1cc2c(cc1)c(NC(N)=O)c(C(=O)c1c(Cl)cc(Cl)cc1)o2,424.97603,[M+H-H2O]+,20.0,test,CS(=O)(=O)Oc1ccc2c(NC(N)=O)c(C(=O)c3ccc(Cl)cc3Cl)oc2c1 +521518,CS(=O)(=O)Oc1cc2c(cc1)c(NC(N)=O)c(C(=O)c1c(Cl)cc(Cl)cc1)o2,424.97603,[M+H-H2O]+,60.0,test,CS(=O)(=O)Oc1ccc2c(NC(N)=O)c(C(=O)c3ccc(Cl)cc3Cl)oc2c1 +521519,CS(=O)(=O)Oc1cc2c(cc1)c(NC(N)=O)c(C(=O)c1c(Cl)cc(Cl)cc1)o2,424.97603,[M+H-H2O]+,20.0,test,CS(=O)(=O)Oc1ccc2c(NC(N)=O)c(C(=O)c3ccc(Cl)cc3Cl)oc2c1 +521520,CS(=O)(=O)Oc1cc2c(cc1)c(NC(N)=O)c(C(=O)c1c(Cl)cc(Cl)cc1)o2,424.97603,[M+H-H2O]+,45.0,test,CS(=O)(=O)Oc1ccc2c(NC(N)=O)c(C(=O)c3ccc(Cl)cc3Cl)oc2c1 +521521,CS(=O)(=O)Oc1cc2c(cc1)c(NC(N)=O)c(C(=O)c1c(Cl)cc(Cl)cc1)o2,442.98659,[M+H]+,20.0,test,CS(=O)(=O)Oc1ccc2c(NC(N)=O)c(C(=O)c3ccc(Cl)cc3Cl)oc2c1 +521522,CS(=O)(=O)Oc1cc2c(cc1)c(NC(N)=O)c(C(=O)c1c(Cl)cc(Cl)cc1)o2,442.98659,[M+H]+,20.0,test,CS(=O)(=O)Oc1ccc2c(NC(N)=O)c(C(=O)c3ccc(Cl)cc3Cl)oc2c1 +521523,CS(=O)(=O)Oc1cc2c(cc1)c(NC(N)=O)c(C(=O)c1c(Cl)cc(Cl)cc1)o2,442.98659,[M+H]+,60.0,test,CS(=O)(=O)Oc1ccc2c(NC(N)=O)c(C(=O)c3ccc(Cl)cc3Cl)oc2c1 +521524,CS(=O)(=O)Oc1cc2c(cc1)c(NC(N)=O)c(C(=O)c1c(Cl)cc(Cl)cc1)o2,442.98659,[M+H]+,15.0,test,CS(=O)(=O)Oc1ccc2c(NC(N)=O)c(C(=O)c3ccc(Cl)cc3Cl)oc2c1 +521525,CS(=O)(=O)Oc1cc2c(cc1)c(NC(N)=O)c(C(=O)c1c(Cl)cc(Cl)cc1)o2,442.98659,[M+H]+,20.0,test,CS(=O)(=O)Oc1ccc2c(NC(N)=O)c(C(=O)c3ccc(Cl)cc3Cl)oc2c1 +521526,O=C(c1ccccc1O)N1N=C(c2ccc(Cl)cc2)CC1(O)C(F)(F)F,383.04158,[M-H]-,20.0,test,O=C(c1ccccc1O)N1N=C(c2ccc(Cl)cc2)CC1(O)C(F)(F)F +521527,O=C(c1ccccc1O)N1N=C(c2ccc(Cl)cc2)CC1(O)C(F)(F)F,383.04158,[M-H]-,20.0,test,O=C(c1ccccc1O)N1N=C(c2ccc(Cl)cc2)CC1(O)C(F)(F)F +521528,O=C(c1ccccc1O)N1N=C(c2ccc(Cl)cc2)CC1(O)C(F)(F)F,383.04158,[M-H]-,60.0,test,O=C(c1ccccc1O)N1N=C(c2ccc(Cl)cc2)CC1(O)C(F)(F)F +521529,O=C(c1ccccc1O)N1N=C(c2ccc(Cl)cc2)CC1(O)C(F)(F)F,383.04158,[M-H]-,30.0,test,O=C(c1ccccc1O)N1N=C(c2ccc(Cl)cc2)CC1(O)C(F)(F)F +521530,O=C(c1ccccc1O)N1N=C(c2ccc(Cl)cc2)CC1(O)C(F)(F)F,383.04158,[M-H]-,20.0,test,O=C(c1ccccc1O)N1N=C(c2ccc(Cl)cc2)CC1(O)C(F)(F)F +521531,O=C(c1ccccc1O)N1N=C(c2ccc(Cl)cc2)CC1(O)C(F)(F)F,383.04158,[M-H]-,60.0,test,O=C(c1ccccc1O)N1N=C(c2ccc(Cl)cc2)CC1(O)C(F)(F)F +521532,O=C(c1ccccc1O)N1N=C(c2ccc(Cl)cc2)CC1(O)C(F)(F)F,383.04158,[M-H]-,30.0,test,O=C(c1ccccc1O)N1N=C(c2ccc(Cl)cc2)CC1(O)C(F)(F)F +521533,O=C(c1ccccc1O)N1N=C(c2ccc(Cl)cc2)CC1(O)C(F)(F)F,383.04158,[M-H]-,20.0,test,O=C(c1ccccc1O)N1N=C(c2ccc(Cl)cc2)CC1(O)C(F)(F)F +521534,N#Cc1c(NCc2ccccc2)sc(C(=O)c2ccc(Cl)s2)c1N,374.01831,[M+H]+,20.0,test,N#Cc1c(NCc2ccccc2)sc(C(=O)c2ccc(Cl)s2)c1N +521535,N#Cc1c(NCc2ccccc2)sc(C(=O)c2ccc(Cl)s2)c1N,374.01831,[M+H]+,20.0,test,N#Cc1c(NCc2ccccc2)sc(C(=O)c2ccc(Cl)s2)c1N +521536,N#Cc1c(NCc2ccccc2)sc(C(=O)c2ccc(Cl)s2)c1N,374.01831,[M+H]+,30.0,test,N#Cc1c(NCc2ccccc2)sc(C(=O)c2ccc(Cl)s2)c1N +521537,N#Cc1c(NCc2ccccc2)sc(C(=O)c2ccc(Cl)s2)c1N,374.01831,[M+H]+,60.0,test,N#Cc1c(NCc2ccccc2)sc(C(=O)c2ccc(Cl)s2)c1N +521538,N#Cc1c(NCc2ccccc2)sc(C(=O)c2ccc(Cl)s2)c1N,374.01831,[M+H]+,20.0,test,N#Cc1c(NCc2ccccc2)sc(C(=O)c2ccc(Cl)s2)c1N +521539,O=C(CSc1ccnc2cc(Cl)ccc12)c1ccccc1,314.04009,[M+H]+,20.0,test,O=C(CSc1ccnc2cc(Cl)ccc12)c1ccccc1 +521540,O=C(CSc1ccnc2cc(Cl)ccc12)c1ccccc1,314.04009,[M+H]+,20.0,test,O=C(CSc1ccnc2cc(Cl)ccc12)c1ccccc1 +521541,O=C(CSc1ccnc2cc(Cl)ccc12)c1ccccc1,314.04009,[M+H]+,45.0,test,O=C(CSc1ccnc2cc(Cl)ccc12)c1ccccc1 +521542,O=C(CSc1ccnc2cc(Cl)ccc12)c1ccccc1,314.04009,[M+H]+,60.0,test,O=C(CSc1ccnc2cc(Cl)ccc12)c1ccccc1 +521543,O=C(CSc1ccnc2cc(Cl)ccc12)c1ccccc1,314.04009,[M+H]+,20.0,test,O=C(CSc1ccnc2cc(Cl)ccc12)c1ccccc1 +521544,O=C(CSc1ccnc2cc(Cl)ccc12)c1ccccc1,314.04009,[M+H]+,45.0,test,O=C(CSc1ccnc2cc(Cl)ccc12)c1ccccc1 +521545,O=C(CSc1ccnc2cc(Cl)ccc12)c1ccccc1,314.04009,[M+H]+,60.0,test,O=C(CSc1ccnc2cc(Cl)ccc12)c1ccccc1 +521546,O=C(CSc1ccnc2cc(Cl)ccc12)c1ccccc1,314.04009,[M+H]+,20.0,test,O=C(CSc1ccnc2cc(Cl)ccc12)c1ccccc1 +521547,O=C(N/N=C/c1ccc(Sc2ccccn2)o1)c1cc(F)ccc1,340.05615,[M-H]-,20.0,test,O=C(N/N=C/c1ccc(Sc2ccccn2)o1)c1cccc(F)c1 +521548,O=C(N/N=C/c1ccc(Sc2ccccn2)o1)c1cc(F)ccc1,340.05615,[M-H]-,20.0,test,O=C(N/N=C/c1ccc(Sc2ccccn2)o1)c1cccc(F)c1 +521549,O=C(N/N=C/c1ccc(Sc2ccccn2)o1)c1cc(F)ccc1,340.05615,[M-H]-,60.0,test,O=C(N/N=C/c1ccc(Sc2ccccn2)o1)c1cccc(F)c1 +521550,O=C(N/N=C/c1ccc(Sc2ccccn2)o1)c1cc(F)ccc1,340.05615,[M-H]-,30.0,test,O=C(N/N=C/c1ccc(Sc2ccccn2)o1)c1cccc(F)c1 +521551,O=C(N/N=C/c1ccc(Sc2ccccn2)o1)c1cc(F)ccc1,340.05615,[M-H]-,20.0,test,O=C(N/N=C/c1ccc(Sc2ccccn2)o1)c1cccc(F)c1 +521552,O=C(N/N=C/c1ccc(Sc2ccccn2)o1)c1cc(F)ccc1,340.05615,[M-H]-,60.0,test,O=C(N/N=C/c1ccc(Sc2ccccn2)o1)c1cccc(F)c1 +521553,O=C(N/N=C/c1ccc(Sc2ccccn2)o1)c1cc(F)ccc1,340.05615,[M-H]-,30.0,test,O=C(N/N=C/c1ccc(Sc2ccccn2)o1)c1cccc(F)c1 +521554,O=C(N/N=C/c1ccc(Sc2ccccn2)o1)c1cc(F)ccc1,340.05615,[M-H]-,20.0,test,O=C(N/N=C/c1ccc(Sc2ccccn2)o1)c1cccc(F)c1 +521555,O=C(N/N=C/c1ccc(Sc2ccccn2)o1)c1cc(F)ccc1,376.03283,[M+Cl]-,20.0,test,O=C(N/N=C/c1ccc(Sc2ccccn2)o1)c1cccc(F)c1 +521556,O=C(N/N=C/c1ccc(Sc2ccccn2)o1)c1cc(F)ccc1,376.03283,[M+Cl]-,20.0,test,O=C(N/N=C/c1ccc(Sc2ccccn2)o1)c1cccc(F)c1 +521557,O=C(N/N=C/c1ccc(Sc2ccccn2)o1)c1cc(F)ccc1,376.03283,[M+Cl]-,60.0,test,O=C(N/N=C/c1ccc(Sc2ccccn2)o1)c1cccc(F)c1 +521558,O=C(N/N=C/c1ccc(Sc2ccccn2)o1)c1cc(F)ccc1,376.03283,[M+Cl]-,15.0,test,O=C(N/N=C/c1ccc(Sc2ccccn2)o1)c1cccc(F)c1 +521559,O=C(N/N=C/c1ccc(Sc2ccccn2)o1)c1cc(F)ccc1,376.03283,[M+Cl]-,20.0,test,O=C(N/N=C/c1ccc(Sc2ccccn2)o1)c1cccc(F)c1 +521560,O=C(N/N=C/c1ccc(Sc2ccccn2)o1)c1cc(F)ccc1,342.0707,[M+H]+,20.0,test,O=C(N/N=C/c1ccc(Sc2ccccn2)o1)c1cccc(F)c1 +521561,O=C(N/N=C/c1ccc(Sc2ccccn2)o1)c1cc(F)ccc1,342.0707,[M+H]+,20.0,test,O=C(N/N=C/c1ccc(Sc2ccccn2)o1)c1cccc(F)c1 +521562,O=C(N/N=C/c1ccc(Sc2ccccn2)o1)c1cc(F)ccc1,342.0707,[M+H]+,60.0,test,O=C(N/N=C/c1ccc(Sc2ccccn2)o1)c1cccc(F)c1 +521563,O=C(N/N=C/c1ccc(Sc2ccccn2)o1)c1cc(F)ccc1,342.0707,[M+H]+,30.0,test,O=C(N/N=C/c1ccc(Sc2ccccn2)o1)c1cccc(F)c1 +521564,O=C(N/N=C/c1ccc(Sc2ccccn2)o1)c1cc(F)ccc1,342.0707,[M+H]+,20.0,test,O=C(N/N=C/c1ccc(Sc2ccccn2)o1)c1cccc(F)c1 +521565,O=C(N/N=C/c1ccc(Sc2ccccn2)o1)c1cc(F)ccc1,342.0707,[M+H]+,60.0,test,O=C(N/N=C/c1ccc(Sc2ccccn2)o1)c1cccc(F)c1 +521566,O=C(N/N=C/c1ccc(Sc2ccccn2)o1)c1cc(F)ccc1,342.0707,[M+H]+,30.0,test,O=C(N/N=C/c1ccc(Sc2ccccn2)o1)c1cccc(F)c1 +521567,O=C(N/N=C/c1ccc(Sc2ccccn2)o1)c1cc(F)ccc1,342.0707,[M+H]+,20.0,test,O=C(N/N=C/c1ccc(Sc2ccccn2)o1)c1cccc(F)c1 +521568,O=C(CN1N=C2Sc3ccccc3N2CC1=O)c1ccc(F)cc1,342.0707,[M+H]+,20.0,test,O=C(CN1N=C2Sc3ccccc3N2CC1=O)c1ccc(F)cc1 +521569,O=C(CN1N=C2Sc3ccccc3N2CC1=O)c1ccc(F)cc1,342.0707,[M+H]+,20.0,test,O=C(CN1N=C2Sc3ccccc3N2CC1=O)c1ccc(F)cc1 +521570,O=C(CN1N=C2Sc3ccccc3N2CC1=O)c1ccc(F)cc1,342.0707,[M+H]+,60.0,test,O=C(CN1N=C2Sc3ccccc3N2CC1=O)c1ccc(F)cc1 +521571,O=C(CN1N=C2Sc3ccccc3N2CC1=O)c1ccc(F)cc1,342.0707,[M+H]+,20.0,test,O=C(CN1N=C2Sc3ccccc3N2CC1=O)c1ccc(F)cc1 +521572,O=C(CN1N=C2Sc3ccccc3N2CC1=O)c1ccc(F)cc1,342.0707,[M+H]+,45.0,test,O=C(CN1N=C2Sc3ccccc3N2CC1=O)c1ccc(F)cc1 +521573,Cc1nnsc1C(=O)Nc1ccc(C(=O)c2ccc(F)cc2)cc1,340.05615,[M-H]-,20.0,test,Cc1nnsc1C(=O)Nc1ccc(C(=O)c2ccc(F)cc2)cc1 +521574,Cc1nnsc1C(=O)Nc1ccc(C(=O)c2ccc(F)cc2)cc1,340.05615,[M-H]-,20.0,test,Cc1nnsc1C(=O)Nc1ccc(C(=O)c2ccc(F)cc2)cc1 +521575,Cc1nnsc1C(=O)Nc1ccc(C(=O)c2ccc(F)cc2)cc1,340.05615,[M-H]-,60.0,test,Cc1nnsc1C(=O)Nc1ccc(C(=O)c2ccc(F)cc2)cc1 +521576,Cc1nnsc1C(=O)Nc1ccc(C(=O)c2ccc(F)cc2)cc1,340.05615,[M-H]-,30.0,test,Cc1nnsc1C(=O)Nc1ccc(C(=O)c2ccc(F)cc2)cc1 +521577,Cc1nnsc1C(=O)Nc1ccc(C(=O)c2ccc(F)cc2)cc1,340.05615,[M-H]-,20.0,test,Cc1nnsc1C(=O)Nc1ccc(C(=O)c2ccc(F)cc2)cc1 +521578,Cc1nnsc1C(=O)Nc1ccc(C(=O)c2ccc(F)cc2)cc1,340.05615,[M-H]-,30.0,test,Cc1nnsc1C(=O)Nc1ccc(C(=O)c2ccc(F)cc2)cc1 +521579,Cc1nnsc1C(=O)Nc1ccc(C(=O)c2ccc(F)cc2)cc1,340.05615,[M-H]-,20.0,test,Cc1nnsc1C(=O)Nc1ccc(C(=O)c2ccc(F)cc2)cc1 +521580,Cc1nnsc1C(=O)Nc1ccc(C(=O)c2ccc(F)cc2)cc1,340.05615,[M-H]-,60.0,test,Cc1nnsc1C(=O)Nc1ccc(C(=O)c2ccc(F)cc2)cc1 +521581,Cc1nnsc1C(=O)Nc1ccc(C(=O)c2ccc(F)cc2)cc1,376.03283,[M+Cl]-,20.0,test,Cc1nnsc1C(=O)Nc1ccc(C(=O)c2ccc(F)cc2)cc1 +521582,Cc1nnsc1C(=O)Nc1ccc(C(=O)c2ccc(F)cc2)cc1,376.03283,[M+Cl]-,20.0,test,Cc1nnsc1C(=O)Nc1ccc(C(=O)c2ccc(F)cc2)cc1 +521583,Cc1nnsc1C(=O)Nc1ccc(C(=O)c2ccc(F)cc2)cc1,376.03283,[M+Cl]-,15.0,test,Cc1nnsc1C(=O)Nc1ccc(C(=O)c2ccc(F)cc2)cc1 +521584,Cc1nnsc1C(=O)Nc1ccc(C(=O)c2ccc(F)cc2)cc1,376.03283,[M+Cl]-,60.0,test,Cc1nnsc1C(=O)Nc1ccc(C(=O)c2ccc(F)cc2)cc1 +521585,Cc1nnsc1C(=O)Nc1ccc(C(=O)c2ccc(F)cc2)cc1,376.03283,[M+Cl]-,20.0,test,Cc1nnsc1C(=O)Nc1ccc(C(=O)c2ccc(F)cc2)cc1 +521586,Fc1ccccc1-c1nnc(CCc2nc(-c3ccccn3)no2)o1,338.10478,[M+H]+,20.0,test,Fc1ccccc1-c1nnc(CCc2nc(-c3ccccn3)no2)o1 +521587,Fc1ccccc1-c1nnc(CCc2nc(-c3ccccn3)no2)o1,338.10478,[M+H]+,20.0,test,Fc1ccccc1-c1nnc(CCc2nc(-c3ccccn3)no2)o1 +521588,Fc1ccccc1-c1nnc(CCc2nc(-c3ccccn3)no2)o1,338.10478,[M+H]+,60.0,test,Fc1ccccc1-c1nnc(CCc2nc(-c3ccccn3)no2)o1 +521589,Fc1ccccc1-c1nnc(CCc2nc(-c3ccccn3)no2)o1,338.10478,[M+H]+,30.0,test,Fc1ccccc1-c1nnc(CCc2nc(-c3ccccn3)no2)o1 +521590,Fc1ccccc1-c1nnc(CCc2nc(-c3ccccn3)no2)o1,338.10478,[M+H]+,20.0,test,Fc1ccccc1-c1nnc(CCc2nc(-c3ccccn3)no2)o1 +521591,Fc1ccccc1-c1nnc(CCc2nc(-c3ccccn3)no2)o1,338.10478,[M+H]+,60.0,test,Fc1ccccc1-c1nnc(CCc2nc(-c3ccccn3)no2)o1 +521592,Fc1ccccc1-c1nnc(CCc2nc(-c3ccccn3)no2)o1,338.10478,[M+H]+,30.0,test,Fc1ccccc1-c1nnc(CCc2nc(-c3ccccn3)no2)o1 +521593,Fc1ccccc1-c1nnc(CCc2nc(-c3ccccn3)no2)o1,338.10478,[M+H]+,20.0,test,Fc1ccccc1-c1nnc(CCc2nc(-c3ccccn3)no2)o1 +521594,Fc1ccccc1-c1nnc(CCc2nc(-c3ccccn3)no2)o1,360.08672,[M+Na]+,20.0,test,Fc1ccccc1-c1nnc(CCc2nc(-c3ccccn3)no2)o1 +521595,Fc1ccccc1-c1nnc(CCc2nc(-c3ccccn3)no2)o1,360.08672,[M+Na]+,20.0,test,Fc1ccccc1-c1nnc(CCc2nc(-c3ccccn3)no2)o1 +521596,O=C(NCc1nnnn1-c1ccc(F)cc1)c1cc2ccccc2o1,336.09023,[M-H]-,20.0,test,O=C(NCc1nnnn1-c1ccc(F)cc1)c1cc2ccccc2o1 +521597,O=C(NCc1nnnn1-c1ccc(F)cc1)c1cc2ccccc2o1,336.09023,[M-H]-,20.0,test,O=C(NCc1nnnn1-c1ccc(F)cc1)c1cc2ccccc2o1 +521598,O=C(NCc1nnnn1-c1ccc(F)cc1)c1cc2ccccc2o1,336.09023,[M-H]-,60.0,test,O=C(NCc1nnnn1-c1ccc(F)cc1)c1cc2ccccc2o1 +521599,O=C(NCc1nnnn1-c1ccc(F)cc1)c1cc2ccccc2o1,336.09023,[M-H]-,30.0,test,O=C(NCc1nnnn1-c1ccc(F)cc1)c1cc2ccccc2o1 +521600,O=C(NCc1nnnn1-c1ccc(F)cc1)c1cc2ccccc2o1,336.09023,[M-H]-,20.0,test,O=C(NCc1nnnn1-c1ccc(F)cc1)c1cc2ccccc2o1 +521601,O=C(NCc1nnnn1-c1ccc(F)cc1)c1cc2ccccc2o1,336.09023,[M-H]-,20.0,test,O=C(NCc1nnnn1-c1ccc(F)cc1)c1cc2ccccc2o1 +521602,O=C(NCc1nnnn1-c1ccc(F)cc1)c1cc2ccccc2o1,336.09023,[M-H]-,30.0,test,O=C(NCc1nnnn1-c1ccc(F)cc1)c1cc2ccccc2o1 +521603,O=C(NCc1nnnn1-c1ccc(F)cc1)c1cc2ccccc2o1,336.09023,[M-H]-,60.0,test,O=C(NCc1nnnn1-c1ccc(F)cc1)c1cc2ccccc2o1 +521604,O=C(NCc1nnnn1-c1ccc(F)cc1)c1cc2ccccc2o1,372.0669,[M+Cl]-,20.0,test,O=C(NCc1nnnn1-c1ccc(F)cc1)c1cc2ccccc2o1 +521605,O=C(NCc1nnnn1-c1ccc(F)cc1)c1cc2ccccc2o1,372.0669,[M+Cl]-,20.0,test,O=C(NCc1nnnn1-c1ccc(F)cc1)c1cc2ccccc2o1 +521606,O=C(NCc1nnnn1-c1ccc(F)cc1)c1cc2ccccc2o1,372.0669,[M+Cl]-,60.0,test,O=C(NCc1nnnn1-c1ccc(F)cc1)c1cc2ccccc2o1 +521607,O=C(NCc1nnnn1-c1ccc(F)cc1)c1cc2ccccc2o1,372.0669,[M+Cl]-,15.0,test,O=C(NCc1nnnn1-c1ccc(F)cc1)c1cc2ccccc2o1 +521608,O=C(NCc1nnnn1-c1ccc(F)cc1)c1cc2ccccc2o1,372.0669,[M+Cl]-,20.0,test,O=C(NCc1nnnn1-c1ccc(F)cc1)c1cc2ccccc2o1 +521609,O=C(NCc1nnnn1-c1ccc(F)cc1)c1cc2ccccc2o1,382.09571,[M+FA]-,20.0,test,O=C(NCc1nnnn1-c1ccc(F)cc1)c1cc2ccccc2o1 +521610,O=C(NCc1nnnn1-c1ccc(F)cc1)c1cc2ccccc2o1,382.09571,[M+FA]-,20.0,test,O=C(NCc1nnnn1-c1ccc(F)cc1)c1cc2ccccc2o1 +521611,O=C(NCc1nnnn1-c1ccc(F)cc1)c1cc2ccccc2o1,382.09571,[M+FA]-,60.0,test,O=C(NCc1nnnn1-c1ccc(F)cc1)c1cc2ccccc2o1 +521612,O=C(NCc1nnnn1-c1ccc(F)cc1)c1cc2ccccc2o1,382.09571,[M+FA]-,15.0,test,O=C(NCc1nnnn1-c1ccc(F)cc1)c1cc2ccccc2o1 +521613,O=C(NCc1nnnn1-c1ccc(F)cc1)c1cc2ccccc2o1,382.09571,[M+FA]-,20.0,test,O=C(NCc1nnnn1-c1ccc(F)cc1)c1cc2ccccc2o1 +521614,Cc1ccccc1NC(=O)c1nnn2c1c(=O)[nH]c1cc(F)ccc12,336.09023,[M-H]-,20.0,test,Cc1ccccc1NC(=O)c1nnn2c1c(=O)[nH]c1cc(F)ccc12 +521615,Cc1ccccc1NC(=O)c1nnn2c1c(=O)[nH]c1cc(F)ccc12,336.09023,[M-H]-,20.0,test,Cc1ccccc1NC(=O)c1nnn2c1c(=O)[nH]c1cc(F)ccc12 +521616,Cc1ccccc1NC(=O)c1nnn2c1c(=O)[nH]c1cc(F)ccc12,336.09023,[M-H]-,60.0,test,Cc1ccccc1NC(=O)c1nnn2c1c(=O)[nH]c1cc(F)ccc12 +521617,Cc1ccccc1NC(=O)c1nnn2c1c(=O)[nH]c1cc(F)ccc12,336.09023,[M-H]-,30.0,test,Cc1ccccc1NC(=O)c1nnn2c1c(=O)[nH]c1cc(F)ccc12 +521618,Cc1ccccc1NC(=O)c1nnn2c1c(=O)[nH]c1cc(F)ccc12,336.09023,[M-H]-,20.0,test,Cc1ccccc1NC(=O)c1nnn2c1c(=O)[nH]c1cc(F)ccc12 +521619,Cc1ccccc1NC(=O)c1nnn2c1c(=O)[nH]c1cc(F)ccc12,336.09023,[M-H]-,30.0,test,Cc1ccccc1NC(=O)c1nnn2c1c(=O)[nH]c1cc(F)ccc12 +521620,Cc1ccccc1NC(=O)c1nnn2c1c(=O)[nH]c1cc(F)ccc12,336.09023,[M-H]-,60.0,test,Cc1ccccc1NC(=O)c1nnn2c1c(=O)[nH]c1cc(F)ccc12 +521621,Cc1ccccc1NC(=O)c1nnn2c1c(=O)[nH]c1cc(F)ccc12,336.09023,[M-H]-,20.0,test,Cc1ccccc1NC(=O)c1nnn2c1c(=O)[nH]c1cc(F)ccc12 +521622,Cc1ccc(-c2nnc(Cc3nc(-c4ccccn4)no3)o2)cc1F,338.10478,[M+H]+,20.0,test,Cc1ccc(-c2nnc(Cc3nc(-c4ccccn4)no3)o2)cc1F +521623,Cc1ccc(-c2nnc(Cc3nc(-c4ccccn4)no3)o2)cc1F,338.10478,[M+H]+,20.0,test,Cc1ccc(-c2nnc(Cc3nc(-c4ccccn4)no3)o2)cc1F +521624,Cc1ccc(-c2nnc(Cc3nc(-c4ccccn4)no3)o2)cc1F,338.10478,[M+H]+,45.0,test,Cc1ccc(-c2nnc(Cc3nc(-c4ccccn4)no3)o2)cc1F +521625,Cc1ccc(-c2nnc(Cc3nc(-c4ccccn4)no3)o2)cc1F,338.10478,[M+H]+,60.0,test,Cc1ccc(-c2nnc(Cc3nc(-c4ccccn4)no3)o2)cc1F +521626,Cc1ccc(-c2nnc(Cc3nc(-c4ccccn4)no3)o2)cc1F,338.10478,[M+H]+,20.0,test,Cc1ccc(-c2nnc(Cc3nc(-c4ccccn4)no3)o2)cc1F +521627,Cc1ccc(-c2nnc(Cc3nc(-c4ccccn4)no3)o2)cc1F,338.10478,[M+H]+,45.0,test,Cc1ccc(-c2nnc(Cc3nc(-c4ccccn4)no3)o2)cc1F +521628,Cc1ccc(-c2nnc(Cc3nc(-c4ccccn4)no3)o2)cc1F,338.10478,[M+H]+,60.0,test,Cc1ccc(-c2nnc(Cc3nc(-c4ccccn4)no3)o2)cc1F +521629,Cc1ccc(-c2nnc(Cc3nc(-c4ccccn4)no3)o2)cc1F,338.10478,[M+H]+,20.0,test,Cc1ccc(-c2nnc(Cc3nc(-c4ccccn4)no3)o2)cc1F +521630,Cc1ccc(-c2nnc(Cc3nc(-c4ccccn4)no3)o2)cc1F,360.08672,[M+Na]+,20.0,test,Cc1ccc(-c2nnc(Cc3nc(-c4ccccn4)no3)o2)cc1F +521631,Cc1ccc(-c2nnc(Cc3nc(-c4ccccn4)no3)o2)cc1F,360.08672,[M+Na]+,20.0,test,Cc1ccc(-c2nnc(Cc3nc(-c4ccccn4)no3)o2)cc1F +521632,O=C(NCc1nnnn1-c1ccc(F)cc1)c1cc2ccccc2o1,338.10478,[M+H]+,20.0,test,O=C(NCc1nnnn1-c1ccc(F)cc1)c1cc2ccccc2o1 +521633,O=C(NCc1nnnn1-c1ccc(F)cc1)c1cc2ccccc2o1,338.10478,[M+H]+,20.0,test,O=C(NCc1nnnn1-c1ccc(F)cc1)c1cc2ccccc2o1 +521634,O=C(NCc1nnnn1-c1ccc(F)cc1)c1cc2ccccc2o1,338.10478,[M+H]+,60.0,test,O=C(NCc1nnnn1-c1ccc(F)cc1)c1cc2ccccc2o1 +521635,O=C(NCc1nnnn1-c1ccc(F)cc1)c1cc2ccccc2o1,338.10478,[M+H]+,15.0,test,O=C(NCc1nnnn1-c1ccc(F)cc1)c1cc2ccccc2o1 +521636,O=C(NCc1nnnn1-c1ccc(F)cc1)c1cc2ccccc2o1,338.10478,[M+H]+,20.0,test,O=C(NCc1nnnn1-c1ccc(F)cc1)c1cc2ccccc2o1 +521637,Cc1ccccc1NC(=O)c1nnn2c1c(=O)[nH]c1cc(F)ccc12,338.10478,[M+H]+,20.0,test,Cc1ccccc1NC(=O)c1nnn2c1c(=O)[nH]c1cc(F)ccc12 +521638,Cc1ccccc1NC(=O)c1nnn2c1c(=O)[nH]c1cc(F)ccc12,338.10478,[M+H]+,20.0,test,Cc1ccccc1NC(=O)c1nnn2c1c(=O)[nH]c1cc(F)ccc12 +521639,Cc1ccccc1NC(=O)c1nnn2c1c(=O)[nH]c1cc(F)ccc12,338.10478,[M+H]+,60.0,test,Cc1ccccc1NC(=O)c1nnn2c1c(=O)[nH]c1cc(F)ccc12 +521640,Cc1ccccc1NC(=O)c1nnn2c1c(=O)[nH]c1cc(F)ccc12,338.10478,[M+H]+,30.0,test,Cc1ccccc1NC(=O)c1nnn2c1c(=O)[nH]c1cc(F)ccc12 +521641,Cc1ccccc1NC(=O)c1nnn2c1c(=O)[nH]c1cc(F)ccc12,338.10478,[M+H]+,20.0,test,Cc1ccccc1NC(=O)c1nnn2c1c(=O)[nH]c1cc(F)ccc12 +521642,Cc1cc(-n2ncc3c2ncn2c(-c4ccco4)nnc32)ccc1,317.11453,[M+H]+,45.0,test,Cc1cccc(-n2ncc3c2ncn2c(-c4ccco4)nnc32)c1 +521643,Cc1cc(-n2ncc3c2ncn2c(-c4ccco4)nnc32)ccc1,317.11453,[M+H]+,45.0,test,Cc1cccc(-n2ncc3c2ncn2c(-c4ccco4)nnc32)c1 +521644,Cc1cc(-n2ncc3c2ncn2c(-c4ccco4)nnc32)ccc1,317.11453,[M+H]+,20.0,test,Cc1cccc(-n2ncc3c2ncn2c(-c4ccco4)nnc32)c1 +521645,Cc1cc(-n2ncc3c2ncn2c(-c4ccco4)nnc32)ccc1,317.11453,[M+H]+,60.0,test,Cc1cccc(-n2ncc3c2ncn2c(-c4ccco4)nnc32)c1 +521646,Cc1cc(-n2ncc3c2ncn2c(-c4ccco4)nnc32)ccc1,317.11453,[M+H]+,45.0,test,Cc1cccc(-n2ncc3c2ncn2c(-c4ccco4)nnc32)c1 +521647,Cc1cccc(-n2ncc3c2ncn2c(-c4ccco4)nnc32)c1,317.11453,[M+H]+,20.0,test,Cc1cccc(-n2ncc3c2ncn2c(-c4ccco4)nnc32)c1 +521648,Cc1cccc(-n2ncc3c2ncn2c(-c4ccco4)nnc32)c1,317.11453,[M+H]+,20.0,test,Cc1cccc(-n2ncc3c2ncn2c(-c4ccco4)nnc32)c1 +521649,Cc1cccc(-n2ncc3c2ncn2c(-c4ccco4)nnc32)c1,317.11453,[M+H]+,60.0,test,Cc1cccc(-n2ncc3c2ncn2c(-c4ccco4)nnc32)c1 +521650,Cc1cccc(-n2ncc3c2ncn2c(-c4ccco4)nnc32)c1,317.11453,[M+H]+,20.0,test,Cc1cccc(-n2ncc3c2ncn2c(-c4ccco4)nnc32)c1 +521651,Cc1cccc(-n2ncc3c2ncn2c(-c4ccco4)nnc32)c1,317.11453,[M+H]+,60.0,test,Cc1cccc(-n2ncc3c2ncn2c(-c4ccco4)nnc32)c1 +521652,N#Cc1ccccc1Cn1c(-c2nonc2N)nc2ccccc21,317.11453,[M+H]+,20.0,test,N#Cc1ccccc1Cn1c(-c2nonc2N)nc2ccccc21 +521653,N#Cc1ccccc1Cn1c(-c2nonc2N)nc2ccccc21,317.11453,[M+H]+,20.0,test,N#Cc1ccccc1Cn1c(-c2nonc2N)nc2ccccc21 +521654,N#Cc1ccccc1Cn1c(-c2nonc2N)nc2ccccc21,317.11453,[M+H]+,30.0,test,N#Cc1ccccc1Cn1c(-c2nonc2N)nc2ccccc21 +521655,N#Cc1ccccc1Cn1c(-c2nonc2N)nc2ccccc21,317.11453,[M+H]+,60.0,test,N#Cc1ccccc1Cn1c(-c2nonc2N)nc2ccccc21 +521656,N#Cc1ccccc1Cn1c(-c2nonc2N)nc2ccccc21,317.11453,[M+H]+,15.0,test,N#Cc1ccccc1Cn1c(-c2nonc2N)nc2ccccc21 +521657,N#Cc1ccccc1Cn1c(-c2nonc2N)nc2ccccc21,317.11453,[M+H]+,20.0,test,N#Cc1ccccc1Cn1c(-c2nonc2N)nc2ccccc21 +521658,N#Cc1ccccc1Cn1c(-c2nonc2N)nc2ccccc21,317.11453,[M+H]+,60.0,test,N#Cc1ccccc1Cn1c(-c2nonc2N)nc2ccccc21 +521659,N#Cc1ccccc1Cn1c(-c2nonc2N)nc2ccccc21,317.11453,[M+H]+,20.0,test,N#Cc1ccccc1Cn1c(-c2nonc2N)nc2ccccc21 +521660,CS(=O)(=O)c1c2c(c(Oc3cc(F)cc(C#N)c3)cc1)CC(F)C2O,410.05154,[M+FA]-,20.0,test,CS(=O)(=O)c1ccc(Oc2cc(F)cc(C#N)c2)c2c1C(O)C(F)C2 +521661,CS(=O)(=O)c1c2c(c(Oc3cc(F)cc(C#N)c3)cc1)CC(F)C2O,410.05154,[M+FA]-,20.0,test,CS(=O)(=O)c1ccc(Oc2cc(F)cc(C#N)c2)c2c1C(O)C(F)C2 +521662,CS(=O)(=O)c1c2c(c(Oc3cc(F)cc(C#N)c3)cc1)CC(F)C2O,410.05154,[M+FA]-,60.0,test,CS(=O)(=O)c1ccc(Oc2cc(F)cc(C#N)c2)c2c1C(O)C(F)C2 +521663,CS(=O)(=O)c1c2c(c(Oc3cc(F)cc(C#N)c3)cc1)CC(F)C2O,410.05154,[M+FA]-,15.0,test,CS(=O)(=O)c1ccc(Oc2cc(F)cc(C#N)c2)c2c1C(O)C(F)C2 +521664,CS(=O)(=O)c1c2c(c(Oc3cc(F)cc(C#N)c3)cc1)CC(F)C2O,410.05154,[M+FA]-,20.0,test,CS(=O)(=O)c1ccc(Oc2cc(F)cc(C#N)c2)c2c1C(O)C(F)C2 +521665,O=C1CN(c2c3cccnc3ncn2)CCN1c1cc(C(F)(F)F)ncc1,373.10302,[M-H]-,20.0,test,O=C1CN(c2ncnc3ncccc23)CCN1c1ccnc(C(F)(F)F)c1 +521666,O=C1CN(c2c3cccnc3ncn2)CCN1c1cc(C(F)(F)F)ncc1,373.10302,[M-H]-,20.0,test,O=C1CN(c2ncnc3ncccc23)CCN1c1ccnc(C(F)(F)F)c1 +521667,O=C1CN(c2c3cccnc3ncn2)CCN1c1cc(C(F)(F)F)ncc1,373.10302,[M-H]-,60.0,test,O=C1CN(c2ncnc3ncccc23)CCN1c1ccnc(C(F)(F)F)c1 +521668,O=C1CN(c2c3cccnc3ncn2)CCN1c1cc(C(F)(F)F)ncc1,373.10302,[M-H]-,30.0,test,O=C1CN(c2ncnc3ncccc23)CCN1c1ccnc(C(F)(F)F)c1 +521669,O=C1CN(c2c3cccnc3ncn2)CCN1c1cc(C(F)(F)F)ncc1,373.10302,[M-H]-,20.0,test,O=C1CN(c2ncnc3ncccc23)CCN1c1ccnc(C(F)(F)F)c1 +521670,O=C1CN(c2c3cccnc3ncn2)CCN1c1cc(C(F)(F)F)ncc1,373.10302,[M-H]-,60.0,test,O=C1CN(c2ncnc3ncccc23)CCN1c1ccnc(C(F)(F)F)c1 +521671,O=C1CN(c2c3cccnc3ncn2)CCN1c1cc(C(F)(F)F)ncc1,373.10302,[M-H]-,30.0,test,O=C1CN(c2ncnc3ncccc23)CCN1c1ccnc(C(F)(F)F)c1 +521672,O=C1CN(c2c3cccnc3ncn2)CCN1c1cc(C(F)(F)F)ncc1,373.10302,[M-H]-,20.0,test,O=C1CN(c2ncnc3ncccc23)CCN1c1ccnc(C(F)(F)F)c1 +521673,O=C1CN(c2c3cccnc3ncn2)CCN1c1cc(C(F)(F)F)ncc1,409.0797,[M+Cl]-,20.0,test,O=C1CN(c2ncnc3ncccc23)CCN1c1ccnc(C(F)(F)F)c1 +521674,O=C1CN(c2c3cccnc3ncn2)CCN1c1cc(C(F)(F)F)ncc1,409.0797,[M+Cl]-,20.0,test,O=C1CN(c2ncnc3ncccc23)CCN1c1ccnc(C(F)(F)F)c1 +521675,O=C1CN(c2c3cccnc3ncn2)CCN1c1cc(C(F)(F)F)ncc1,409.0797,[M+Cl]-,60.0,test,O=C1CN(c2ncnc3ncccc23)CCN1c1ccnc(C(F)(F)F)c1 +521676,O=C1CN(c2c3cccnc3ncn2)CCN1c1cc(C(F)(F)F)ncc1,409.0797,[M+Cl]-,15.0,test,O=C1CN(c2ncnc3ncccc23)CCN1c1ccnc(C(F)(F)F)c1 +521677,O=C1CN(c2c3cccnc3ncn2)CCN1c1cc(C(F)(F)F)ncc1,409.0797,[M+Cl]-,20.0,test,O=C1CN(c2ncnc3ncccc23)CCN1c1ccnc(C(F)(F)F)c1 +521678,O=C1CN(c2c3cccnc3ncn2)CCN1c1cc(C(F)(F)F)ncc1,419.1085,[M+FA]-,30.0,test,O=C1CN(c2ncnc3ncccc23)CCN1c1ccnc(C(F)(F)F)c1 +521679,O=C1CN(c2c3cccnc3ncn2)CCN1c1cc(C(F)(F)F)ncc1,419.1085,[M+FA]-,30.0,test,O=C1CN(c2ncnc3ncccc23)CCN1c1ccnc(C(F)(F)F)c1 +521680,O=C1CN(c2c3cccnc3ncn2)CCN1c1cc(C(F)(F)F)ncc1,419.1085,[M+FA]-,60.0,test,O=C1CN(c2ncnc3ncccc23)CCN1c1ccnc(C(F)(F)F)c1 +521681,O=C(Cn1nnc(-c2ccccc2)n1)N/N=C/c1ccccc1C(F)(F)F,373.10302,[M-H]-,20.0,test,O=C(Cn1nnc(-c2ccccc2)n1)N/N=C/c1ccccc1C(F)(F)F +521682,O=C(Cn1nnc(-c2ccccc2)n1)N/N=C/c1ccccc1C(F)(F)F,373.10302,[M-H]-,20.0,test,O=C(Cn1nnc(-c2ccccc2)n1)N/N=C/c1ccccc1C(F)(F)F +521683,O=C(Cn1nnc(-c2ccccc2)n1)N/N=C/c1ccccc1C(F)(F)F,373.10302,[M-H]-,60.0,test,O=C(Cn1nnc(-c2ccccc2)n1)N/N=C/c1ccccc1C(F)(F)F +521684,O=C(Cn1nnc(-c2ccccc2)n1)N/N=C/c1ccccc1C(F)(F)F,373.10302,[M-H]-,30.0,test,O=C(Cn1nnc(-c2ccccc2)n1)N/N=C/c1ccccc1C(F)(F)F +521685,O=C(Cn1nnc(-c2ccccc2)n1)N/N=C/c1ccccc1C(F)(F)F,373.10302,[M-H]-,20.0,test,O=C(Cn1nnc(-c2ccccc2)n1)N/N=C/c1ccccc1C(F)(F)F +521686,O=C(Cn1nnc(-c2ccccc2)n1)N/N=C/c1ccccc1C(F)(F)F,375.11757,[M+H]+,20.0,test,O=C(Cn1nnc(-c2ccccc2)n1)N/N=C/c1ccccc1C(F)(F)F +521687,O=C(Cn1nnc(-c2ccccc2)n1)N/N=C/c1ccccc1C(F)(F)F,375.11757,[M+H]+,20.0,test,O=C(Cn1nnc(-c2ccccc2)n1)N/N=C/c1ccccc1C(F)(F)F +521688,O=C(Cn1nnc(-c2ccccc2)n1)N/N=C/c1ccccc1C(F)(F)F,375.11757,[M+H]+,60.0,test,O=C(Cn1nnc(-c2ccccc2)n1)N/N=C/c1ccccc1C(F)(F)F +521689,O=C(Cn1nnc(-c2ccccc2)n1)N/N=C/c1ccccc1C(F)(F)F,375.11757,[M+H]+,30.0,test,O=C(Cn1nnc(-c2ccccc2)n1)N/N=C/c1ccccc1C(F)(F)F +521690,O=C(Cn1nnc(-c2ccccc2)n1)N/N=C/c1ccccc1C(F)(F)F,375.11757,[M+H]+,20.0,test,O=C(Cn1nnc(-c2ccccc2)n1)N/N=C/c1ccccc1C(F)(F)F +521691,O=C(Cn1nnc(-c2ccccc2)n1)N/N=C/c1ccccc1C(F)(F)F,375.11757,[M+H]+,60.0,test,O=C(Cn1nnc(-c2ccccc2)n1)N/N=C/c1ccccc1C(F)(F)F +521692,O=C(Cn1nnc(-c2ccccc2)n1)N/N=C/c1ccccc1C(F)(F)F,375.11757,[M+H]+,30.0,test,O=C(Cn1nnc(-c2ccccc2)n1)N/N=C/c1ccccc1C(F)(F)F +521693,O=C(Cn1nnc(-c2ccccc2)n1)N/N=C/c1ccccc1C(F)(F)F,375.11757,[M+H]+,20.0,test,O=C(Cn1nnc(-c2ccccc2)n1)N/N=C/c1ccccc1C(F)(F)F +521694,O=C1CN(c2c3cccnc3ncn2)CCN1c1cc(C(F)(F)F)ncc1,375.11757,[M+H]+,20.0,test,O=C1CN(c2ncnc3ncccc23)CCN1c1ccnc(C(F)(F)F)c1 +521695,O=C1CN(c2c3cccnc3ncn2)CCN1c1cc(C(F)(F)F)ncc1,375.11757,[M+H]+,20.0,test,O=C1CN(c2ncnc3ncccc23)CCN1c1ccnc(C(F)(F)F)c1 +521696,O=C1CN(c2c3cccnc3ncn2)CCN1c1cc(C(F)(F)F)ncc1,375.11757,[M+H]+,60.0,test,O=C1CN(c2ncnc3ncccc23)CCN1c1ccnc(C(F)(F)F)c1 +521697,O=C1CN(c2c3cccnc3ncn2)CCN1c1cc(C(F)(F)F)ncc1,375.11757,[M+H]+,20.0,test,O=C1CN(c2ncnc3ncccc23)CCN1c1ccnc(C(F)(F)F)c1 +521698,O=C1CN(c2c3cccnc3ncn2)CCN1c1cc(C(F)(F)F)ncc1,375.11757,[M+H]+,60.0,test,O=C1CN(c2ncnc3ncccc23)CCN1c1ccnc(C(F)(F)F)c1 +521699,Nc1sc(-c2ccccc2)cc1C(=O)Nc1ccc(F)cc1,311.06599,[M-H]-,20.0,test,Nc1sc(-c2ccccc2)cc1C(=O)Nc1ccc(F)cc1 +521700,Nc1sc(-c2ccccc2)cc1C(=O)Nc1ccc(F)cc1,311.06599,[M-H]-,20.0,test,Nc1sc(-c2ccccc2)cc1C(=O)Nc1ccc(F)cc1 +521701,Nc1sc(-c2ccccc2)cc1C(=O)Nc1ccc(F)cc1,311.06599,[M-H]-,60.0,test,Nc1sc(-c2ccccc2)cc1C(=O)Nc1ccc(F)cc1 +521702,Nc1sc(-c2ccccc2)cc1C(=O)Nc1ccc(F)cc1,311.06599,[M-H]-,30.0,test,Nc1sc(-c2ccccc2)cc1C(=O)Nc1ccc(F)cc1 +521703,Nc1sc(-c2ccccc2)cc1C(=O)Nc1ccc(F)cc1,311.06599,[M-H]-,20.0,test,Nc1sc(-c2ccccc2)cc1C(=O)Nc1ccc(F)cc1 +521704,Nc1sc(-c2ccccc2)cc1C(=O)Nc1ccc(F)cc1,311.06599,[M-H]-,20.0,test,Nc1sc(-c2ccccc2)cc1C(=O)Nc1ccc(F)cc1 +521705,Nc1sc(-c2ccccc2)cc1C(=O)Nc1ccc(F)cc1,311.06599,[M-H]-,30.0,test,Nc1sc(-c2ccccc2)cc1C(=O)Nc1ccc(F)cc1 +521706,Nc1sc(-c2ccccc2)cc1C(=O)Nc1ccc(F)cc1,311.06599,[M-H]-,60.0,test,Nc1sc(-c2ccccc2)cc1C(=O)Nc1ccc(F)cc1 +521707,O=C(NCc1ccc(F)cc1)c1ccc(-c2ccsc2)nc1,311.06599,[M-H]-,20.0,test,O=C(NCc1ccc(F)cc1)c1ccc(-c2ccsc2)nc1 +521708,O=C(NCc1ccc(F)cc1)c1ccc(-c2ccsc2)nc1,311.06599,[M-H]-,20.0,test,O=C(NCc1ccc(F)cc1)c1ccc(-c2ccsc2)nc1 +521709,O=C(NCc1ccc(F)cc1)c1ccc(-c2ccsc2)nc1,311.06599,[M-H]-,45.0,test,O=C(NCc1ccc(F)cc1)c1ccc(-c2ccsc2)nc1 +521710,O=C(NCc1ccc(F)cc1)c1ccc(-c2ccsc2)nc1,311.06599,[M-H]-,60.0,test,O=C(NCc1ccc(F)cc1)c1ccc(-c2ccsc2)nc1 +521711,O=C(NCc1ccc(F)cc1)c1ccc(-c2ccsc2)nc1,311.06599,[M-H]-,20.0,test,O=C(NCc1ccc(F)cc1)c1ccc(-c2ccsc2)nc1 +521712,O=C(NCc1ccc(F)cc1)c1ccc(-c2ccsc2)nc1,311.06599,[M-H]-,20.0,test,O=C(NCc1ccc(F)cc1)c1ccc(-c2ccsc2)nc1 +521713,O=C(NCc1ccc(F)cc1)c1ccc(-c2ccsc2)nc1,311.06599,[M-H]-,45.0,test,O=C(NCc1ccc(F)cc1)c1ccc(-c2ccsc2)nc1 +521714,O=C(NCc1ccc(F)cc1)c1ccc(-c2ccsc2)nc1,311.06599,[M-H]-,60.0,test,O=C(NCc1ccc(F)cc1)c1ccc(-c2ccsc2)nc1 +521715,O=C(NCc1ccc(F)cc1)c1ccc(-c2ccsc2)nc1,357.07146,[M+FA]-,20.0,test,O=C(NCc1ccc(F)cc1)c1ccc(-c2ccsc2)nc1 +521716,O=C(NCc1ccc(F)cc1)c1ccc(-c2ccsc2)nc1,357.07146,[M+FA]-,20.0,test,O=C(NCc1ccc(F)cc1)c1ccc(-c2ccsc2)nc1 +521717,O=C(NCc1ccc(F)cc1)c1ccc(-c2ccsc2)nc1,357.07146,[M+FA]-,60.0,test,O=C(NCc1ccc(F)cc1)c1ccc(-c2ccsc2)nc1 +521718,O=C(NCc1ccc(F)cc1)c1ccc(-c2ccsc2)nc1,357.07146,[M+FA]-,15.0,test,O=C(NCc1ccc(F)cc1)c1ccc(-c2ccsc2)nc1 +521719,O=C(NCc1ccc(F)cc1)c1ccc(-c2ccsc2)nc1,357.07146,[M+FA]-,20.0,test,O=C(NCc1ccc(F)cc1)c1ccc(-c2ccsc2)nc1 +521720,Nc1sc(-c2ccccc2)cc1C(=O)Nc1ccc(F)cc1,313.08054,[M+H]+,15.0,test,Nc1sc(-c2ccccc2)cc1C(=O)Nc1ccc(F)cc1 +521721,Nc1sc(-c2ccccc2)cc1C(=O)Nc1ccc(F)cc1,313.08054,[M+H]+,15.0,test,Nc1sc(-c2ccccc2)cc1C(=O)Nc1ccc(F)cc1 +521722,Nc1sc(-c2ccccc2)cc1C(=O)Nc1ccc(F)cc1,313.08054,[M+H]+,20.0,test,Nc1sc(-c2ccccc2)cc1C(=O)Nc1ccc(F)cc1 +521723,Nc1sc(-c2ccccc2)cc1C(=O)Nc1ccc(F)cc1,313.08054,[M+H]+,60.0,test,Nc1sc(-c2ccccc2)cc1C(=O)Nc1ccc(F)cc1 +521724,Nc1sc(-c2ccccc2)cc1C(=O)Nc1ccc(F)cc1,313.08054,[M+H]+,15.0,test,Nc1sc(-c2ccccc2)cc1C(=O)Nc1ccc(F)cc1 +521725,Cc1nc(-c2ccc(C(=O)Nc3ccccc3F)cc2)cs1,313.08054,[M+H]+,20.0,test,Cc1nc(-c2ccc(C(=O)Nc3ccccc3F)cc2)cs1 +521726,Cc1nc(-c2ccc(C(=O)Nc3ccccc3F)cc2)cs1,313.08054,[M+H]+,20.0,test,Cc1nc(-c2ccc(C(=O)Nc3ccccc3F)cc2)cs1 +521727,Cc1nc(-c2ccc(C(=O)Nc3ccccc3F)cc2)cs1,313.08054,[M+H]+,45.0,test,Cc1nc(-c2ccc(C(=O)Nc3ccccc3F)cc2)cs1 +521728,Cc1nc(-c2ccc(C(=O)Nc3ccccc3F)cc2)cs1,313.08054,[M+H]+,60.0,test,Cc1nc(-c2ccc(C(=O)Nc3ccccc3F)cc2)cs1 +521729,Cc1nc(-c2ccc(C(=O)Nc3ccccc3F)cc2)cs1,313.08054,[M+H]+,20.0,test,Cc1nc(-c2ccc(C(=O)Nc3ccccc3F)cc2)cs1 +521730,Cc1nc(-c2ccc(C(=O)Nc3ccccc3F)cc2)cs1,313.08054,[M+H]+,60.0,test,Cc1nc(-c2ccc(C(=O)Nc3ccccc3F)cc2)cs1 +521731,Cc1nc(-c2ccc(C(=O)Nc3ccccc3F)cc2)cs1,313.08054,[M+H]+,45.0,test,Cc1nc(-c2ccc(C(=O)Nc3ccccc3F)cc2)cs1 +521732,Cc1nc(-c2ccc(C(=O)Nc3ccccc3F)cc2)cs1,313.08054,[M+H]+,20.0,test,Cc1nc(-c2ccc(C(=O)Nc3ccccc3F)cc2)cs1 +521733,O=C(NCc1ccc(F)cc1)c1ccc(-c2ccsc2)nc1,313.08054,[M+H]+,20.0,test,O=C(NCc1ccc(F)cc1)c1ccc(-c2ccsc2)nc1 +521734,O=C(NCc1ccc(F)cc1)c1ccc(-c2ccsc2)nc1,313.08054,[M+H]+,20.0,test,O=C(NCc1ccc(F)cc1)c1ccc(-c2ccsc2)nc1 +521735,O=C(NCc1ccc(F)cc1)c1ccc(-c2ccsc2)nc1,313.08054,[M+H]+,60.0,test,O=C(NCc1ccc(F)cc1)c1ccc(-c2ccsc2)nc1 +521736,O=C(NCc1ccc(F)cc1)c1ccc(-c2ccsc2)nc1,313.08054,[M+H]+,20.0,test,O=C(NCc1ccc(F)cc1)c1ccc(-c2ccsc2)nc1 +521737,O=C(NCc1ccc(F)cc1)c1ccc(-c2ccsc2)nc1,313.08054,[M+H]+,60.0,test,O=C(NCc1ccc(F)cc1)c1ccc(-c2ccsc2)nc1 +521738,O=C(NCc1ccc(F)cc1)c1ccc(-c2ccsc2)nc1,313.08054,[M+H]+,20.0,test,O=C(NCc1ccc(F)cc1)c1ccc(-c2ccsc2)nc1 +521739,O=C(Nc1ccccc1O)c1cc(Oc2nccnc2)ccc1,306.08841,[M-H]-,20.0,test,O=C(Nc1ccccc1O)c1cccc(Oc2cnccn2)c1 +521740,O=C(Nc1ccccc1O)c1cc(Oc2nccnc2)ccc1,306.08841,[M-H]-,20.0,test,O=C(Nc1ccccc1O)c1cccc(Oc2cnccn2)c1 +521741,O=C(Nc1ccccc1O)c1cc(Oc2nccnc2)ccc1,306.08841,[M-H]-,60.0,test,O=C(Nc1ccccc1O)c1cccc(Oc2cnccn2)c1 +521742,O=C(Nc1ccccc1O)c1cc(Oc2nccnc2)ccc1,306.08841,[M-H]-,20.0,test,O=C(Nc1ccccc1O)c1cccc(Oc2cnccn2)c1 +521743,O=C(Nc1ccccc1O)c1cc(Oc2nccnc2)ccc1,306.08841,[M-H]-,45.0,test,O=C(Nc1ccccc1O)c1cccc(Oc2cnccn2)c1 +521744,O=C(Nc1ccccc1O)c1cc(Oc2nccnc2)ccc1,306.08841,[M-H]-,60.0,test,O=C(Nc1ccccc1O)c1cccc(Oc2cnccn2)c1 +521745,O=C(Nc1ccccc1O)c1cc(Oc2nccnc2)ccc1,306.08841,[M-H]-,20.0,test,O=C(Nc1ccccc1O)c1cccc(Oc2cnccn2)c1 +521746,O=C(Nc1ccccc1O)c1cc(Oc2nccnc2)ccc1,306.08841,[M-H]-,45.0,test,O=C(Nc1ccccc1O)c1cccc(Oc2cnccn2)c1 +521747,O=C(Nc1ccccc1O)c1cc(Oc2nccnc2)ccc1,308.10297,[M+H]+,20.0,test,O=C(Nc1ccccc1O)c1cccc(Oc2cnccn2)c1 +521748,O=C(Nc1ccccc1O)c1cc(Oc2nccnc2)ccc1,308.10297,[M+H]+,20.0,test,O=C(Nc1ccccc1O)c1cccc(Oc2cnccn2)c1 +521749,O=C(Nc1ccccc1O)c1cc(Oc2nccnc2)ccc1,308.10297,[M+H]+,60.0,test,O=C(Nc1ccccc1O)c1cccc(Oc2cnccn2)c1 +521750,O=C(Nc1ccccc1O)c1cc(Oc2nccnc2)ccc1,308.10297,[M+H]+,15.0,test,O=C(Nc1ccccc1O)c1cccc(Oc2cnccn2)c1 +521751,O=C(Nc1ccccc1O)c1cc(Oc2nccnc2)ccc1,308.10297,[M+H]+,20.0,test,O=C(Nc1ccccc1O)c1cccc(Oc2cnccn2)c1 +521752,Cn1ccc(Cn2cnc3c(oc4ccccc43)c2=O)cc1=O,308.10297,[M+H]+,20.0,test,Cn1ccc(Cn2cnc3c(oc4ccccc43)c2=O)cc1=O +521753,Cn1ccc(Cn2cnc3c(oc4ccccc43)c2=O)cc1=O,308.10297,[M+H]+,20.0,test,Cn1ccc(Cn2cnc3c(oc4ccccc43)c2=O)cc1=O +521754,Cn1ccc(Cn2cnc3c(oc4ccccc43)c2=O)cc1=O,308.10297,[M+H]+,60.0,test,Cn1ccc(Cn2cnc3c(oc4ccccc43)c2=O)cc1=O +521755,Cn1ccc(Cn2cnc3c(oc4ccccc43)c2=O)cc1=O,308.10297,[M+H]+,20.0,test,Cn1ccc(Cn2cnc3c(oc4ccccc43)c2=O)cc1=O +521756,Cn1ccc(Cn2cnc3c(oc4ccccc43)c2=O)cc1=O,308.10297,[M+H]+,45.0,test,Cn1ccc(Cn2cnc3c(oc4ccccc43)c2=O)cc1=O +521757,COc1cc2c(cc1)[nH]c(O)c2-c1c(N=O)c2ccccc2[nH]1,308.10297,[M+H]+,20.0,test,COc1ccc2[nH]c(O)c(-c3[nH]c4ccccc4c3N=O)c2c1 +521758,COc1cc2c(cc1)[nH]c(O)c2-c1c(N=O)c2ccccc2[nH]1,308.10297,[M+H]+,20.0,test,COc1ccc2[nH]c(O)c(-c3[nH]c4ccccc4c3N=O)c2c1 +521759,COc1cc2c(cc1)[nH]c(O)c2-c1c(N=O)c2ccccc2[nH]1,308.10297,[M+H]+,60.0,test,COc1ccc2[nH]c(O)c(-c3[nH]c4ccccc4c3N=O)c2c1 +521760,COc1cc2c(cc1)[nH]c(O)c2-c1c(N=O)c2ccccc2[nH]1,308.10297,[M+H]+,30.0,test,COc1ccc2[nH]c(O)c(-c3[nH]c4ccccc4c3N=O)c2c1 +521761,COc1cc2c(cc1)[nH]c(O)c2-c1c(N=O)c2ccccc2[nH]1,308.10297,[M+H]+,20.0,test,COc1ccc2[nH]c(O)c(-c3[nH]c4ccccc4c3N=O)c2c1 +521762,Nc1c(C(=O)Nc2ccccc2)cc2cc3OCOc3cc2n1,306.08841,[M-H]-,20.0,test,Nc1nc2cc3c(cc2cc1C(=O)Nc1ccccc1)OCO3 +521763,Nc1c(C(=O)Nc2ccccc2)cc2cc3OCOc3cc2n1,306.08841,[M-H]-,20.0,test,Nc1nc2cc3c(cc2cc1C(=O)Nc1ccccc1)OCO3 +521764,Nc1c(C(=O)Nc2ccccc2)cc2cc3OCOc3cc2n1,306.08841,[M-H]-,60.0,test,Nc1nc2cc3c(cc2cc1C(=O)Nc1ccccc1)OCO3 +521765,Nc1c(C(=O)Nc2ccccc2)cc2cc3OCOc3cc2n1,306.08841,[M-H]-,30.0,test,Nc1nc2cc3c(cc2cc1C(=O)Nc1ccccc1)OCO3 +521766,Nc1c(C(=O)Nc2ccccc2)cc2cc3OCOc3cc2n1,306.08841,[M-H]-,20.0,test,Nc1nc2cc3c(cc2cc1C(=O)Nc1ccccc1)OCO3 +521767,Nc1c(C(=O)Nc2ccccc2)cc2cc3OCOc3cc2n1,306.08841,[M-H]-,60.0,test,Nc1nc2cc3c(cc2cc1C(=O)Nc1ccccc1)OCO3 +521768,Nc1c(C(=O)Nc2ccccc2)cc2cc3OCOc3cc2n1,306.08841,[M-H]-,30.0,test,Nc1nc2cc3c(cc2cc1C(=O)Nc1ccccc1)OCO3 +521769,Nc1c(C(=O)Nc2ccccc2)cc2cc3OCOc3cc2n1,306.08841,[M-H]-,20.0,test,Nc1nc2cc3c(cc2cc1C(=O)Nc1ccccc1)OCO3 +521770,Nc1c(C(=O)Nc2ccccc2)cc2cc3OCOc3cc2n1,308.10297,[M+H]+,20.0,test,Nc1nc2cc3c(cc2cc1C(=O)Nc1ccccc1)OCO3 +521771,Nc1c(C(=O)Nc2ccccc2)cc2cc3OCOc3cc2n1,308.10297,[M+H]+,20.0,test,Nc1nc2cc3c(cc2cc1C(=O)Nc1ccccc1)OCO3 +521772,Nc1c(C(=O)Nc2ccccc2)cc2cc3OCOc3cc2n1,308.10297,[M+H]+,60.0,test,Nc1nc2cc3c(cc2cc1C(=O)Nc1ccccc1)OCO3 +521773,Nc1c(C(=O)Nc2ccccc2)cc2cc3OCOc3cc2n1,308.10297,[M+H]+,30.0,test,Nc1nc2cc3c(cc2cc1C(=O)Nc1ccccc1)OCO3 +521774,Nc1c(C(=O)Nc2ccccc2)cc2cc3OCOc3cc2n1,308.10297,[M+H]+,20.0,test,Nc1nc2cc3c(cc2cc1C(=O)Nc1ccccc1)OCO3 +521775,Nc1c(C(=O)Nc2ccccc2)cc2cc3OCOc3cc2n1,308.10297,[M+H]+,60.0,test,Nc1nc2cc3c(cc2cc1C(=O)Nc1ccccc1)OCO3 +521776,Nc1c(C(=O)Nc2ccccc2)cc2cc3OCOc3cc2n1,308.10297,[M+H]+,30.0,test,Nc1nc2cc3c(cc2cc1C(=O)Nc1ccccc1)OCO3 +521777,Nc1c(C(=O)Nc2ccccc2)cc2cc3OCOc3cc2n1,308.10297,[M+H]+,20.0,test,Nc1nc2cc3c(cc2cc1C(=O)Nc1ccccc1)OCO3 +521778,O=C(Nc1ccccc1C(=O)Nc1ccncc1)c1ccco1,306.08841,[M-H]-,20.0,test,O=C(Nc1ccccc1C(=O)Nc1ccncc1)c1ccco1 +521779,O=C(Nc1ccccc1C(=O)Nc1ccncc1)c1ccco1,306.08841,[M-H]-,20.0,test,O=C(Nc1ccccc1C(=O)Nc1ccncc1)c1ccco1 +521780,O=C(Nc1ccccc1C(=O)Nc1ccncc1)c1ccco1,306.08841,[M-H]-,60.0,test,O=C(Nc1ccccc1C(=O)Nc1ccncc1)c1ccco1 +521781,O=C(Nc1ccccc1C(=O)Nc1ccncc1)c1ccco1,306.08841,[M-H]-,30.0,test,O=C(Nc1ccccc1C(=O)Nc1ccncc1)c1ccco1 +521782,O=C(Nc1ccccc1C(=O)Nc1ccncc1)c1ccco1,306.08841,[M-H]-,20.0,test,O=C(Nc1ccccc1C(=O)Nc1ccncc1)c1ccco1 +521783,O=C(Nc1ccccc1C(=O)Nc1ccncc1)c1ccco1,306.08841,[M-H]-,30.0,test,O=C(Nc1ccccc1C(=O)Nc1ccncc1)c1ccco1 +521784,O=C(Nc1ccccc1C(=O)Nc1ccncc1)c1ccco1,306.08841,[M-H]-,20.0,test,O=C(Nc1ccccc1C(=O)Nc1ccncc1)c1ccco1 +521785,O=C(Nc1ccccc1C(=O)Nc1ccncc1)c1ccco1,306.08841,[M-H]-,60.0,test,O=C(Nc1ccccc1C(=O)Nc1ccncc1)c1ccco1 +521786,O=C(Nc1ccccc1C(=O)Nc1ccncc1)c1ccco1,308.10297,[M+H]+,20.0,test,O=C(Nc1ccccc1C(=O)Nc1ccncc1)c1ccco1 +521787,O=C(Nc1ccccc1C(=O)Nc1ccncc1)c1ccco1,308.10297,[M+H]+,20.0,test,O=C(Nc1ccccc1C(=O)Nc1ccncc1)c1ccco1 +521788,O=C(Nc1ccccc1C(=O)Nc1ccncc1)c1ccco1,308.10297,[M+H]+,60.0,test,O=C(Nc1ccccc1C(=O)Nc1ccncc1)c1ccco1 +521789,O=C(Nc1ccccc1C(=O)Nc1ccncc1)c1ccco1,308.10297,[M+H]+,15.0,test,O=C(Nc1ccccc1C(=O)Nc1ccncc1)c1ccco1 +521790,O=C(Nc1ccccc1C(=O)Nc1ccncc1)c1ccco1,308.10297,[M+H]+,20.0,test,O=C(Nc1ccccc1C(=O)Nc1ccncc1)c1ccco1 +521791,O=C(Nc1ccccc1C(=O)Nc1ccncc1)c1ccco1,308.10297,[M+H]+,60.0,test,O=C(Nc1ccccc1C(=O)Nc1ccncc1)c1ccco1 +521792,O=C(Nc1ccccc1C(=O)Nc1ccncc1)c1ccco1,308.10297,[M+H]+,20.0,test,O=C(Nc1ccccc1C(=O)Nc1ccncc1)c1ccco1 +521793,O=C(Nc1ccccc1C(=O)Nc1ccncc1)c1ccco1,308.10297,[M+H]+,15.0,test,O=C(Nc1ccccc1C(=O)Nc1ccncc1)c1ccco1 +521794,O=c1ccc(-c2ccc3c(c2)OCO3)nn1Cc1cccnc1,308.10297,[M+H]+,20.0,test,O=c1ccc(-c2ccc3c(c2)OCO3)nn1Cc1cccnc1 +521795,O=c1ccc(-c2ccc3c(c2)OCO3)nn1Cc1cccnc1,308.10297,[M+H]+,20.0,test,O=c1ccc(-c2ccc3c(c2)OCO3)nn1Cc1cccnc1 +521796,O=c1ccc(-c2ccc3c(c2)OCO3)nn1Cc1cccnc1,308.10297,[M+H]+,45.0,test,O=c1ccc(-c2ccc3c(c2)OCO3)nn1Cc1cccnc1 +521797,O=c1ccc(-c2ccc3c(c2)OCO3)nn1Cc1cccnc1,308.10297,[M+H]+,60.0,test,O=c1ccc(-c2ccc3c(c2)OCO3)nn1Cc1cccnc1 +521798,O=c1ccc(-c2ccc3c(c2)OCO3)nn1Cc1cccnc1,308.10297,[M+H]+,20.0,test,O=c1ccc(-c2ccc3c(c2)OCO3)nn1Cc1cccnc1 +521799,O=c1ccc(-c2ccc3c(c2)OCO3)nn1Cc1cccnc1,308.10297,[M+H]+,60.0,test,O=c1ccc(-c2ccc3c(c2)OCO3)nn1Cc1cccnc1 +521800,O=c1ccc(-c2ccc3c(c2)OCO3)nn1Cc1cccnc1,308.10297,[M+H]+,45.0,test,O=c1ccc(-c2ccc3c(c2)OCO3)nn1Cc1cccnc1 +521801,O=c1ccc(-c2ccc3c(c2)OCO3)nn1Cc1cccnc1,308.10297,[M+H]+,20.0,test,O=c1ccc(-c2ccc3c(c2)OCO3)nn1Cc1cccnc1 +521802,Cc1nc(NC(=O)c2ccccc2)nc2cc3c(cc12)OCO3,308.10297,[M+H]+,20.0,test,Cc1nc(NC(=O)c2ccccc2)nc2cc3c(cc12)OCO3 +521803,Cc1nc(NC(=O)c2ccccc2)nc2cc3c(cc12)OCO3,308.10297,[M+H]+,20.0,test,Cc1nc(NC(=O)c2ccccc2)nc2cc3c(cc12)OCO3 +521804,Cc1nc(NC(=O)c2ccccc2)nc2cc3c(cc12)OCO3,308.10297,[M+H]+,45.0,test,Cc1nc(NC(=O)c2ccccc2)nc2cc3c(cc12)OCO3 +521805,Cc1nc(NC(=O)c2ccccc2)nc2cc3c(cc12)OCO3,308.10297,[M+H]+,60.0,test,Cc1nc(NC(=O)c2ccccc2)nc2cc3c(cc12)OCO3 +521806,Cc1nc(NC(=O)c2ccccc2)nc2cc3c(cc12)OCO3,308.10297,[M+H]+,20.0,test,Cc1nc(NC(=O)c2ccccc2)nc2cc3c(cc12)OCO3 +521807,Cc1nc(NC(=O)c2ccccc2)nc2cc3c(cc12)OCO3,308.10297,[M+H]+,45.0,test,Cc1nc(NC(=O)c2ccccc2)nc2cc3c(cc12)OCO3 +521808,Cc1nc(NC(=O)c2ccccc2)nc2cc3c(cc12)OCO3,308.10297,[M+H]+,60.0,test,Cc1nc(NC(=O)c2ccccc2)nc2cc3c(cc12)OCO3 +521809,Cc1nc(NC(=O)c2ccccc2)nc2cc3c(cc12)OCO3,308.10297,[M+H]+,20.0,test,Cc1nc(NC(=O)c2ccccc2)nc2cc3c(cc12)OCO3 +521810,C[C@H](NC(=O)/C(C#N)=C/c1nc(Br)ccc1)c1ccccc1,354.02475,[M-H]-,20.0,test,C[C@H](NC(=O)/C(C#N)=C/c1cccc(Br)n1)c1ccccc1 +521811,C[C@H](NC(=O)/C(C#N)=C/c1nc(Br)ccc1)c1ccccc1,354.02475,[M-H]-,20.0,test,C[C@H](NC(=O)/C(C#N)=C/c1cccc(Br)n1)c1ccccc1 +521812,C[C@H](NC(=O)/C(C#N)=C/c1nc(Br)ccc1)c1ccccc1,354.02475,[M-H]-,60.0,test,C[C@H](NC(=O)/C(C#N)=C/c1cccc(Br)n1)c1ccccc1 +521813,C[C@H](NC(=O)/C(C#N)=C/c1nc(Br)ccc1)c1ccccc1,354.02475,[M-H]-,15.0,test,C[C@H](NC(=O)/C(C#N)=C/c1cccc(Br)n1)c1ccccc1 +521814,C[C@H](NC(=O)/C(C#N)=C/c1nc(Br)ccc1)c1ccccc1,354.02475,[M-H]-,20.0,test,C[C@H](NC(=O)/C(C#N)=C/c1cccc(Br)n1)c1ccccc1 +521815,C[C@H](NC(=O)/C(C#N)=C/c1nc(Br)ccc1)c1ccccc1,356.0393,[M+H]+,20.0,test,C[C@H](NC(=O)/C(C#N)=C/c1cccc(Br)n1)c1ccccc1 +521816,C[C@H](NC(=O)/C(C#N)=C/c1nc(Br)ccc1)c1ccccc1,356.0393,[M+H]+,20.0,test,C[C@H](NC(=O)/C(C#N)=C/c1cccc(Br)n1)c1ccccc1 +521817,C[C@H](NC(=O)/C(C#N)=C/c1nc(Br)ccc1)c1ccccc1,356.0393,[M+H]+,60.0,test,C[C@H](NC(=O)/C(C#N)=C/c1cccc(Br)n1)c1ccccc1 +521818,C[C@H](NC(=O)/C(C#N)=C/c1nc(Br)ccc1)c1ccccc1,356.0393,[M+H]+,15.0,test,C[C@H](NC(=O)/C(C#N)=C/c1cccc(Br)n1)c1ccccc1 +521819,C[C@H](NC(=O)/C(C#N)=C/c1nc(Br)ccc1)c1ccccc1,356.0393,[M+H]+,20.0,test,C[C@H](NC(=O)/C(C#N)=C/c1cccc(Br)n1)c1ccccc1 +521820,C[C@H](NC(=O)/C(C#N)=C/c1nc(Br)ccc1)c1ccccc1,356.0393,[M+H]+,15.0,test,C[C@H](NC(=O)/C(C#N)=C/c1cccc(Br)n1)c1ccccc1 +521821,C[C@H](NC(=O)/C(C#N)=C/c1nc(Br)ccc1)c1ccccc1,356.0393,[M+H]+,15.0,test,C[C@H](NC(=O)/C(C#N)=C/c1cccc(Br)n1)c1ccccc1 +521822,C[C@H](NC(=O)/C(C#N)=C/c1nc(Br)ccc1)c1ccccc1,356.0393,[M+H]+,20.0,test,C[C@H](NC(=O)/C(C#N)=C/c1cccc(Br)n1)c1ccccc1 +521823,C[C@H](NC(=O)/C(C#N)=C/c1nc(Br)ccc1)c1ccccc1,356.0393,[M+H]+,60.0,test,C[C@H](NC(=O)/C(C#N)=C/c1cccc(Br)n1)c1ccccc1 +521824,C[C@H](NC(=O)/C(C#N)=C/c1nc(Br)ccc1)c1ccccc1,356.0393,[M+H]+,15.0,test,C[C@H](NC(=O)/C(C#N)=C/c1cccc(Br)n1)c1ccccc1 +521825,C[C@H](NC(=O)/C(C#N)=C/c1nc(Br)ccc1)c1ccccc1,356.0393,[M+H]+,15.0,test,C[C@H](NC(=O)/C(C#N)=C/c1cccc(Br)n1)c1ccccc1 +521826,C[C@H](NC(=O)/C(C#N)=C/c1nc(Br)ccc1)c1ccccc1,356.0393,[M+H]+,15.0,test,C[C@H](NC(=O)/C(C#N)=C/c1cccc(Br)n1)c1ccccc1 +521827,C[C@H](NC(=O)/C(C#N)=C/c1nc(Br)ccc1)c1ccccc1,356.0393,[M+H]+,20.0,test,C[C@H](NC(=O)/C(C#N)=C/c1cccc(Br)n1)c1ccccc1 +521828,C[C@H](NC(=O)/C(C#N)=C/c1nc(Br)ccc1)c1ccccc1,356.0393,[M+H]+,60.0,test,C[C@H](NC(=O)/C(C#N)=C/c1cccc(Br)n1)c1ccccc1 +521829,C[C@H](NC(=O)/C(C#N)=C/c1nc(Br)ccc1)c1ccccc1,356.0393,[M+H]+,15.0,test,C[C@H](NC(=O)/C(C#N)=C/c1cccc(Br)n1)c1ccccc1 +521830,O=C(N=c1c(Cl)cn(O)cc1Cl)c1cc(OCC2CC2)c(OC(F)F)cc1,417.02259,[M-H]-,20.0,test,O=C(N=c1c(Cl)cn(O)cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1 +521831,O=C(N=c1c(Cl)cn(O)cc1Cl)c1cc(OCC2CC2)c(OC(F)F)cc1,417.02259,[M-H]-,20.0,test,O=C(N=c1c(Cl)cn(O)cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1 +521832,O=C(N=c1c(Cl)cn(O)cc1Cl)c1cc(OCC2CC2)c(OC(F)F)cc1,417.02259,[M-H]-,60.0,test,O=C(N=c1c(Cl)cn(O)cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1 +521833,O=C(N=c1c(Cl)cn(O)cc1Cl)c1cc(OCC2CC2)c(OC(F)F)cc1,417.02259,[M-H]-,30.0,test,O=C(N=c1c(Cl)cn(O)cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1 +521834,O=C(N=c1c(Cl)cn(O)cc1Cl)c1cc(OCC2CC2)c(OC(F)F)cc1,417.02259,[M-H]-,20.0,test,O=C(N=c1c(Cl)cn(O)cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1 +521835,O=C(N=c1c(Cl)cn(O)cc1Cl)c1cc(OCC2CC2)c(OC(F)F)cc1,417.02259,[M-H]-,60.0,test,O=C(N=c1c(Cl)cn(O)cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1 +521836,O=C(N=c1c(Cl)cn(O)cc1Cl)c1cc(OCC2CC2)c(OC(F)F)cc1,417.02259,[M-H]-,30.0,test,O=C(N=c1c(Cl)cn(O)cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1 +521837,O=C(N=c1c(Cl)cn(O)cc1Cl)c1cc(OCC2CC2)c(OC(F)F)cc1,417.02259,[M-H]-,20.0,test,O=C(N=c1c(Cl)cn(O)cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1 +521838,O=C(N=c1c(Cl)cn(O)cc1Cl)c1cc(OCC2CC2)c(OC(F)F)cc1,452.99927,[M+Cl]-,20.0,test,O=C(N=c1c(Cl)cn(O)cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1 +521839,O=C(N=c1c(Cl)cn(O)cc1Cl)c1cc(OCC2CC2)c(OC(F)F)cc1,452.99927,[M+Cl]-,20.0,test,O=C(N=c1c(Cl)cn(O)cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1 +521840,O=C(N=c1c(Cl)cn(O)cc1Cl)c1cc(OCC2CC2)c(OC(F)F)cc1,452.99927,[M+Cl]-,15.0,test,O=C(N=c1c(Cl)cn(O)cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1 +521841,O=C(N=c1c(Cl)cn(O)cc1Cl)c1cc(OCC2CC2)c(OC(F)F)cc1,452.99927,[M+Cl]-,20.0,test,O=C(N=c1c(Cl)cn(O)cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1 +521842,O=C(N=c1c(Cl)cn(O)cc1Cl)c1cc(OCC2CC2)c(OC(F)F)cc1,419.03715,[M+H]+,20.0,test,O=C(N=c1c(Cl)cn(O)cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1 +521843,O=C(N=c1c(Cl)cn(O)cc1Cl)c1cc(OCC2CC2)c(OC(F)F)cc1,419.03715,[M+H]+,20.0,test,O=C(N=c1c(Cl)cn(O)cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1 +521844,O=C(N=c1c(Cl)cn(O)cc1Cl)c1cc(OCC2CC2)c(OC(F)F)cc1,419.03715,[M+H]+,60.0,test,O=C(N=c1c(Cl)cn(O)cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1 +521845,O=C(N=c1c(Cl)cn(O)cc1Cl)c1cc(OCC2CC2)c(OC(F)F)cc1,419.03715,[M+H]+,30.0,test,O=C(N=c1c(Cl)cn(O)cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1 +521846,O=C(N=c1c(Cl)cn(O)cc1Cl)c1cc(OCC2CC2)c(OC(F)F)cc1,419.03715,[M+H]+,20.0,test,O=C(N=c1c(Cl)cn(O)cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1 +521847,O=C(N=c1c(Cl)cn(O)cc1Cl)c1cc(OCC2CC2)c(OC(F)F)cc1,419.03715,[M+H]+,60.0,test,O=C(N=c1c(Cl)cn(O)cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1 +521848,O=C(N=c1c(Cl)cn(O)cc1Cl)c1cc(OCC2CC2)c(OC(F)F)cc1,419.03715,[M+H]+,30.0,test,O=C(N=c1c(Cl)cn(O)cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1 +521849,O=C(N=c1c(Cl)cn(O)cc1Cl)c1cc(OCC2CC2)c(OC(F)F)cc1,419.03715,[M+H]+,20.0,test,O=C(N=c1c(Cl)cn(O)cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1 +521850,O=C(N=c1c(Cl)cn(O)cc1Cl)c1cc(OCC2CC2)c(OC(F)F)cc1,417.02259,[M-H]-,20.0,test,O=C(N=c1c(Cl)cn(O)cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1 +521851,O=C(N=c1c(Cl)cn(O)cc1Cl)c1cc(OCC2CC2)c(OC(F)F)cc1,417.02259,[M-H]-,60.0,test,O=C(N=c1c(Cl)cn(O)cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1 +521852,O=C(N=c1c(Cl)cn(O)cc1Cl)c1cc(OCC2CC2)c(OC(F)F)cc1,419.03715,[M+H]+,30.0,test,O=C(N=c1c(Cl)cn(O)cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1 +521853,O=C(N=c1c(Cl)cn(O)cc1Cl)c1cc(OCC2CC2)c(OC(F)F)cc1,419.03715,[M+H]+,30.0,test,O=C(N=c1c(Cl)cn(O)cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1 +521854,O=C(N=c1c(Cl)cn(O)cc1Cl)c1cc(OCC2CC2)c(OC(F)F)cc1,419.03715,[M+H]+,20.0,test,O=C(N=c1c(Cl)cn(O)cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1 +521855,O=C(N=c1c(Cl)cn(O)cc1Cl)c1cc(OCC2CC2)c(OC(F)F)cc1,419.03715,[M+H]+,60.0,test,O=C(N=c1c(Cl)cn(O)cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1 +521856,O=C(N=c1c(Cl)cn(O)cc1Cl)c1cc(OCC2CC2)c(OC(F)F)cc1,419.03715,[M+H]+,30.0,test,O=C(N=c1c(Cl)cn(O)cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1 +521857,N#Cc1cc(Cl)c(N2CCCN(c3nn4c(C(F)(F)F)nnc4cc3)CC2)nc1,457.06761,[M+Cl]-,20.0,test,N#Cc1cnc(N2CCCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)c(Cl)c1 +521858,N#Cc1cc(Cl)c(N2CCCN(c3nn4c(C(F)(F)F)nnc4cc3)CC2)nc1,467.09641,[M+FA]-,20.0,test,N#Cc1cnc(N2CCCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)c(Cl)c1 +521859,N#Cc1cc(Cl)c(N2CCCN(c3nn4c(C(F)(F)F)nnc4cc3)CC2)nc1,467.09641,[M+FA]-,20.0,test,N#Cc1cnc(N2CCCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)c(Cl)c1 +521860,N#Cc1cc(Cl)c(N2CCCN(c3nn4c(C(F)(F)F)nnc4cc3)CC2)nc1,467.09641,[M+FA]-,60.0,test,N#Cc1cnc(N2CCCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)c(Cl)c1 +521861,N#Cc1cc(Cl)c(N2CCCN(c3nn4c(C(F)(F)F)nnc4cc3)CC2)nc1,467.09641,[M+FA]-,15.0,test,N#Cc1cnc(N2CCCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)c(Cl)c1 +521862,N#Cc1cc(Cl)c(N2CCCN(c3nn4c(C(F)(F)F)nnc4cc3)CC2)nc1,467.09641,[M+FA]-,20.0,test,N#Cc1cnc(N2CCCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)c(Cl)c1 +521863,N#Cc1cc(Cl)c(N2CCCN(c3nn4c(C(F)(F)F)nnc4cc3)CC2)nc1,423.10548,[M+H]+,20.0,test,N#Cc1cnc(N2CCCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)c(Cl)c1 +521864,N#Cc1cc(Cl)c(N2CCCN(c3nn4c(C(F)(F)F)nnc4cc3)CC2)nc1,423.10548,[M+H]+,20.0,test,N#Cc1cnc(N2CCCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)c(Cl)c1 +521865,N#Cc1cc(Cl)c(N2CCCN(c3nn4c(C(F)(F)F)nnc4cc3)CC2)nc1,423.10548,[M+H]+,60.0,test,N#Cc1cnc(N2CCCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)c(Cl)c1 +521866,N#Cc1cc(Cl)c(N2CCCN(c3nn4c(C(F)(F)F)nnc4cc3)CC2)nc1,423.10548,[M+H]+,20.0,test,N#Cc1cnc(N2CCCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)c(Cl)c1 +521867,N#Cc1cc(Cl)c(N2CCCN(c3nn4c(C(F)(F)F)nnc4cc3)CC2)nc1,423.10548,[M+H]+,45.0,test,N#Cc1cnc(N2CCCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)c(Cl)c1 +521868,Fc1ccc(-c2ccc(CNCc3ccncc3)o2)cc1Cl,317.08515,[M+H]+,20.0,test,Fc1ccc(-c2ccc(CNCc3ccncc3)o2)cc1Cl +521869,Fc1ccc(-c2ccc(CNCc3ccncc3)o2)cc1Cl,317.08515,[M+H]+,20.0,test,Fc1ccc(-c2ccc(CNCc3ccncc3)o2)cc1Cl +521870,Fc1ccc(-c2ccc(CNCc3ccncc3)o2)cc1Cl,317.08515,[M+H]+,60.0,test,Fc1ccc(-c2ccc(CNCc3ccncc3)o2)cc1Cl +521871,Fc1ccc(-c2ccc(CNCc3ccncc3)o2)cc1Cl,317.08515,[M+H]+,30.0,test,Fc1ccc(-c2ccc(CNCc3ccncc3)o2)cc1Cl +521872,Fc1ccc(-c2ccc(CNCc3ccncc3)o2)cc1Cl,317.08515,[M+H]+,20.0,test,Fc1ccc(-c2ccc(CNCc3ccncc3)o2)cc1Cl +521873,O=C(/C=C/c1ccc(Cl)c(O)c1)OCCc1ccc(F)cc1,319.05427,[M-H]-,20.0,test,O=C(/C=C/c1ccc(Cl)c(O)c1)OCCc1ccc(F)cc1 +521874,O=C(/C=C/c1ccc(Cl)c(O)c1)OCCc1ccc(F)cc1,319.05427,[M-H]-,20.0,test,O=C(/C=C/c1ccc(Cl)c(O)c1)OCCc1ccc(F)cc1 +521875,O=C(/C=C/c1ccc(Cl)c(O)c1)OCCc1ccc(F)cc1,319.05427,[M-H]-,45.0,test,O=C(/C=C/c1ccc(Cl)c(O)c1)OCCc1ccc(F)cc1 +521876,O=C(/C=C/c1ccc(Cl)c(O)c1)OCCc1ccc(F)cc1,319.05427,[M-H]-,60.0,test,O=C(/C=C/c1ccc(Cl)c(O)c1)OCCc1ccc(F)cc1 +521877,O=C(/C=C/c1ccc(Cl)c(O)c1)OCCc1ccc(F)cc1,319.05427,[M-H]-,20.0,test,O=C(/C=C/c1ccc(Cl)c(O)c1)OCCc1ccc(F)cc1 +521878,O=C(/C=C/c1ccc(Cl)c(O)c1)OCCc1ccc(F)cc1,319.05427,[M-H]-,20.0,test,O=C(/C=C/c1ccc(Cl)c(O)c1)OCCc1ccc(F)cc1 +521879,O=C(/C=C/c1ccc(Cl)c(O)c1)OCCc1ccc(F)cc1,319.05427,[M-H]-,45.0,test,O=C(/C=C/c1ccc(Cl)c(O)c1)OCCc1ccc(F)cc1 +521880,O=C(/C=C/c1ccc(Cl)c(O)c1)OCCc1ccc(F)cc1,319.05427,[M-H]-,60.0,test,O=C(/C=C/c1ccc(Cl)c(O)c1)OCCc1ccc(F)cc1 +521881,O=C(O)CCc1nc2c(nc(SCC(=O)Nc3cc(Cl)ccc3)[nH]c2=O)[nH]c1=O,434.03314,[M-H]-,20.0,test,O=C(O)CCc1nc2c(=O)[nH]c(SCC(=O)Nc3cccc(Cl)c3)nc2[nH]c1=O +521882,O=C(O)CCc1nc2c(nc(SCC(=O)Nc3cc(Cl)ccc3)[nH]c2=O)[nH]c1=O,434.03314,[M-H]-,20.0,test,O=C(O)CCc1nc2c(=O)[nH]c(SCC(=O)Nc3cccc(Cl)c3)nc2[nH]c1=O +521883,O=C(O)CCc1nc2c(nc(SCC(=O)Nc3cc(Cl)ccc3)[nH]c2=O)[nH]c1=O,434.03314,[M-H]-,60.0,test,O=C(O)CCc1nc2c(=O)[nH]c(SCC(=O)Nc3cccc(Cl)c3)nc2[nH]c1=O +521884,O=C(O)CCc1nc2c(nc(SCC(=O)Nc3cc(Cl)ccc3)[nH]c2=O)[nH]c1=O,434.03314,[M-H]-,30.0,test,O=C(O)CCc1nc2c(=O)[nH]c(SCC(=O)Nc3cccc(Cl)c3)nc2[nH]c1=O +521885,O=C(O)CCc1nc2c(nc(SCC(=O)Nc3cc(Cl)ccc3)[nH]c2=O)[nH]c1=O,434.03314,[M-H]-,20.0,test,O=C(O)CCc1nc2c(=O)[nH]c(SCC(=O)Nc3cccc(Cl)c3)nc2[nH]c1=O +521886,O=C(O)CCc1nc2c(nc(SCC(=O)Nc3cc(Cl)ccc3)[nH]c2=O)[nH]c1=O,434.03314,[M-H]-,60.0,test,O=C(O)CCc1nc2c(=O)[nH]c(SCC(=O)Nc3cccc(Cl)c3)nc2[nH]c1=O +521887,O=C(O)CCc1nc2c(nc(SCC(=O)Nc3cc(Cl)ccc3)[nH]c2=O)[nH]c1=O,434.03314,[M-H]-,30.0,test,O=C(O)CCc1nc2c(=O)[nH]c(SCC(=O)Nc3cccc(Cl)c3)nc2[nH]c1=O +521888,O=C(O)CCc1nc2c(nc(SCC(=O)Nc3cc(Cl)ccc3)[nH]c2=O)[nH]c1=O,434.03314,[M-H]-,20.0,test,O=C(O)CCc1nc2c(=O)[nH]c(SCC(=O)Nc3cccc(Cl)c3)nc2[nH]c1=O +521889,O=C(O)CCc1nc2c(nc(SCC(=O)Nc3cc(Cl)ccc3)[nH]c2=O)[nH]c1=O,418.03713,[M+H-H2O]+,20.0,test,O=C(O)CCc1nc2c(=O)[nH]c(SCC(=O)Nc3cccc(Cl)c3)nc2[nH]c1=O +521890,O=C(O)CCc1nc2c(nc(SCC(=O)Nc3cc(Cl)ccc3)[nH]c2=O)[nH]c1=O,418.03713,[M+H-H2O]+,20.0,test,O=C(O)CCc1nc2c(=O)[nH]c(SCC(=O)Nc3cccc(Cl)c3)nc2[nH]c1=O +521891,O=C(O)CCc1nc2c(nc(SCC(=O)Nc3cc(Cl)ccc3)[nH]c2=O)[nH]c1=O,436.04769,[M+H]+,20.0,test,O=C(O)CCc1nc2c(=O)[nH]c(SCC(=O)Nc3cccc(Cl)c3)nc2[nH]c1=O +521892,O=C(O)CCc1nc2c(nc(SCC(=O)Nc3cc(Cl)ccc3)[nH]c2=O)[nH]c1=O,436.04769,[M+H]+,20.0,test,O=C(O)CCc1nc2c(=O)[nH]c(SCC(=O)Nc3cccc(Cl)c3)nc2[nH]c1=O +521893,O=C(O)CCc1nc2c(nc(SCC(=O)Nc3cc(Cl)ccc3)[nH]c2=O)[nH]c1=O,436.04769,[M+H]+,60.0,test,O=C(O)CCc1nc2c(=O)[nH]c(SCC(=O)Nc3cccc(Cl)c3)nc2[nH]c1=O +521894,O=C(O)CCc1nc2c(nc(SCC(=O)Nc3cc(Cl)ccc3)[nH]c2=O)[nH]c1=O,436.04769,[M+H]+,15.0,test,O=C(O)CCc1nc2c(=O)[nH]c(SCC(=O)Nc3cccc(Cl)c3)nc2[nH]c1=O +521895,O=C(O)CCc1nc2c(nc(SCC(=O)Nc3cc(Cl)ccc3)[nH]c2=O)[nH]c1=O,436.04769,[M+H]+,20.0,test,O=C(O)CCc1nc2c(=O)[nH]c(SCC(=O)Nc3cccc(Cl)c3)nc2[nH]c1=O +521896,NS(=O)(=O)Cc1ccc(C(=O)Nc2n[nH]c(-c3cc(F)cc(F)c3)c2)cc1,391.06819,[M-H]-,20.0,test,NS(=O)(=O)Cc1ccc(C(=O)Nc2cc(-c3cc(F)cc(F)c3)[nH]n2)cc1 +521897,NS(=O)(=O)Cc1ccc(C(=O)Nc2n[nH]c(-c3cc(F)cc(F)c3)c2)cc1,391.06819,[M-H]-,20.0,test,NS(=O)(=O)Cc1ccc(C(=O)Nc2cc(-c3cc(F)cc(F)c3)[nH]n2)cc1 +521898,NS(=O)(=O)Cc1ccc(C(=O)Nc2n[nH]c(-c3cc(F)cc(F)c3)c2)cc1,391.06819,[M-H]-,60.0,test,NS(=O)(=O)Cc1ccc(C(=O)Nc2cc(-c3cc(F)cc(F)c3)[nH]n2)cc1 +521899,NS(=O)(=O)Cc1ccc(C(=O)Nc2n[nH]c(-c3cc(F)cc(F)c3)c2)cc1,391.06819,[M-H]-,20.0,test,NS(=O)(=O)Cc1ccc(C(=O)Nc2cc(-c3cc(F)cc(F)c3)[nH]n2)cc1 +521900,NS(=O)(=O)Cc1ccc(C(=O)Nc2n[nH]c(-c3cc(F)cc(F)c3)c2)cc1,391.06819,[M-H]-,45.0,test,NS(=O)(=O)Cc1ccc(C(=O)Nc2cc(-c3cc(F)cc(F)c3)[nH]n2)cc1 +521901,NS(=O)(=O)Cc1ccc(C(=O)Nc2n[nH]c(-c3cc(F)cc(F)c3)c2)cc1,391.06819,[M-H]-,60.0,test,NS(=O)(=O)Cc1ccc(C(=O)Nc2cc(-c3cc(F)cc(F)c3)[nH]n2)cc1 +521902,NS(=O)(=O)Cc1ccc(C(=O)Nc2n[nH]c(-c3cc(F)cc(F)c3)c2)cc1,391.06819,[M-H]-,20.0,test,NS(=O)(=O)Cc1ccc(C(=O)Nc2cc(-c3cc(F)cc(F)c3)[nH]n2)cc1 +521903,NS(=O)(=O)Cc1ccc(C(=O)Nc2n[nH]c(-c3cc(F)cc(F)c3)c2)cc1,391.06819,[M-H]-,45.0,test,NS(=O)(=O)Cc1ccc(C(=O)Nc2cc(-c3cc(F)cc(F)c3)[nH]n2)cc1 +521904,NS(=O)(=O)Cc1ccc(C(=O)Nc2n[nH]c(-c3cc(F)cc(F)c3)c2)cc1,393.08274,[M+H]+,20.0,test,NS(=O)(=O)Cc1ccc(C(=O)Nc2cc(-c3cc(F)cc(F)c3)[nH]n2)cc1 +521905,NS(=O)(=O)Cc1ccc(C(=O)Nc2n[nH]c(-c3cc(F)cc(F)c3)c2)cc1,393.08274,[M+H]+,20.0,test,NS(=O)(=O)Cc1ccc(C(=O)Nc2cc(-c3cc(F)cc(F)c3)[nH]n2)cc1 +521906,NS(=O)(=O)Cc1ccc(C(=O)Nc2n[nH]c(-c3cc(F)cc(F)c3)c2)cc1,393.08274,[M+H]+,60.0,test,NS(=O)(=O)Cc1ccc(C(=O)Nc2cc(-c3cc(F)cc(F)c3)[nH]n2)cc1 +521907,NS(=O)(=O)Cc1ccc(C(=O)Nc2n[nH]c(-c3cc(F)cc(F)c3)c2)cc1,393.08274,[M+H]+,30.0,test,NS(=O)(=O)Cc1ccc(C(=O)Nc2cc(-c3cc(F)cc(F)c3)[nH]n2)cc1 +521908,NS(=O)(=O)Cc1ccc(C(=O)Nc2n[nH]c(-c3cc(F)cc(F)c3)c2)cc1,393.08274,[M+H]+,20.0,test,NS(=O)(=O)Cc1ccc(C(=O)Nc2cc(-c3cc(F)cc(F)c3)[nH]n2)cc1 +521909,NS(=O)(=O)Cc1ccc(C(=O)Nc2n[nH]c(-c3cc(F)cc(F)c3)c2)cc1,393.08274,[M+H]+,60.0,test,NS(=O)(=O)Cc1ccc(C(=O)Nc2cc(-c3cc(F)cc(F)c3)[nH]n2)cc1 +521910,NS(=O)(=O)Cc1ccc(C(=O)Nc2n[nH]c(-c3cc(F)cc(F)c3)c2)cc1,393.08274,[M+H]+,30.0,test,NS(=O)(=O)Cc1ccc(C(=O)Nc2cc(-c3cc(F)cc(F)c3)[nH]n2)cc1 +521911,NS(=O)(=O)Cc1ccc(C(=O)Nc2n[nH]c(-c3cc(F)cc(F)c3)c2)cc1,393.08274,[M+H]+,20.0,test,NS(=O)(=O)Cc1ccc(C(=O)Nc2cc(-c3cc(F)cc(F)c3)[nH]n2)cc1 +521912,Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1,380.06861,[M-H]-,20.0,test,Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1 +521913,Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1,380.06861,[M-H]-,20.0,test,Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1 +521914,Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1,380.06861,[M-H]-,60.0,test,Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1 +521915,Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1,380.06861,[M-H]-,20.0,test,Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1 +521916,Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1,380.06861,[M-H]-,45.0,test,Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1 +521917,Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1,380.06861,[M-H]-,60.0,test,Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1 +521918,Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1,380.06861,[M-H]-,20.0,test,Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1 +521919,Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1,380.06861,[M-H]-,45.0,test,Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1 +521920,Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1,416.04528,[M+Cl]-,20.0,test,Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1 +521921,Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1,416.04528,[M+Cl]-,20.0,test,Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1 +521922,Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1,416.04528,[M+Cl]-,60.0,test,Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1 +521923,Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1,416.04528,[M+Cl]-,15.0,test,Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1 +521924,Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1,416.04528,[M+Cl]-,20.0,test,Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1 +521925,Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1,380.06861,[M-H]-,20.0,test,Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1 +521926,Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1,380.06861,[M-H]-,20.0,test,Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1 +521927,Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1,380.06861,[M-H]-,60.0,test,Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1 +521928,Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1,380.06861,[M-H]-,20.0,test,Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1 +521929,Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1,380.06861,[M-H]-,45.0,test,Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1 +521930,Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1,380.06861,[M-H]-,60.0,test,Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1 +521931,Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1,380.06861,[M-H]-,20.0,test,Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1 +521932,Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1,380.06861,[M-H]-,45.0,test,Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1 +521933,Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1,416.04528,[M+Cl]-,20.0,test,Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1 +521934,Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1,416.04528,[M+Cl]-,20.0,test,Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1 +521935,Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1,416.04528,[M+Cl]-,60.0,test,Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1 +521936,Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1,416.04528,[M+Cl]-,15.0,test,Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1 +521937,Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1,416.04528,[M+Cl]-,20.0,test,Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1 +521938,Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1,382.08316,[M+H]+,20.0,test,Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1 +521939,Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1,382.08316,[M+H]+,20.0,test,Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1 +521940,Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1,382.08316,[M+H]+,60.0,test,Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1 +521941,Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1,382.08316,[M+H]+,20.0,test,Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1 +521942,Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1,382.08316,[M+H]+,45.0,test,Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1 +521943,Cn1c(=O)c2c(SCc3cccc(C(F)(F)F)c3)ccnc2n(C)c1=O,382.08316,[M+H]+,45.0,test,Cn1c(=O)c2c(SCc3cccc(C(F)(F)F)c3)ccnc2n(C)c1=O +521944,Cn1c(=O)c2c(SCc3cccc(C(F)(F)F)c3)ccnc2n(C)c1=O,382.08316,[M+H]+,45.0,test,Cn1c(=O)c2c(SCc3cccc(C(F)(F)F)c3)ccnc2n(C)c1=O +521945,Cn1c(=O)c2c(SCc3cccc(C(F)(F)F)c3)ccnc2n(C)c1=O,382.08316,[M+H]+,45.0,test,Cn1c(=O)c2c(SCc3cccc(C(F)(F)F)c3)ccnc2n(C)c1=O +521946,Cn1c(=O)c2c(SCc3cccc(C(F)(F)F)c3)ccnc2n(C)c1=O,382.08316,[M+H]+,20.0,test,Cn1c(=O)c2c(SCc3cccc(C(F)(F)F)c3)ccnc2n(C)c1=O +521947,Cn1c(=O)c2c(SCc3cccc(C(F)(F)F)c3)ccnc2n(C)c1=O,382.08316,[M+H]+,60.0,test,Cn1c(=O)c2c(SCc3cccc(C(F)(F)F)c3)ccnc2n(C)c1=O +521948,Cc1c(C(=O)Nc2ccc(F)cc2)sc2c1c(=O)n1CCCc1n2,342.0718,[M-H]-,20.0,test,Cc1c(C(=O)Nc2ccc(F)cc2)sc2nc3n(c(=O)c12)CCC3 +521949,Cc1c(C(=O)Nc2ccc(F)cc2)sc2c1c(=O)n1CCCc1n2,342.0718,[M-H]-,20.0,test,Cc1c(C(=O)Nc2ccc(F)cc2)sc2nc3n(c(=O)c12)CCC3 +521950,Cc1c(C(=O)Nc2ccc(F)cc2)sc2c1c(=O)n1CCCc1n2,342.0718,[M-H]-,60.0,test,Cc1c(C(=O)Nc2ccc(F)cc2)sc2nc3n(c(=O)c12)CCC3 +521951,Cc1c(C(=O)Nc2ccc(F)cc2)sc2c1c(=O)n1CCCc1n2,342.0718,[M-H]-,30.0,test,Cc1c(C(=O)Nc2ccc(F)cc2)sc2nc3n(c(=O)c12)CCC3 +521952,Cc1c(C(=O)Nc2ccc(F)cc2)sc2c1c(=O)n1CCCc1n2,342.0718,[M-H]-,20.0,test,Cc1c(C(=O)Nc2ccc(F)cc2)sc2nc3n(c(=O)c12)CCC3 +521953,Cc1c(C(=O)Nc2ccc(F)cc2)sc2c1c(=O)n1CCCc1n2,344.08635,[M+H]+,20.0,test,Cc1c(C(=O)Nc2ccc(F)cc2)sc2nc3n(c(=O)c12)CCC3 +521954,Cc1c(C(=O)Nc2ccc(F)cc2)sc2c1c(=O)n1CCCc1n2,344.08635,[M+H]+,20.0,test,Cc1c(C(=O)Nc2ccc(F)cc2)sc2nc3n(c(=O)c12)CCC3 +521955,Cc1c(C(=O)Nc2ccc(F)cc2)sc2c1c(=O)n1CCCc1n2,344.08635,[M+H]+,60.0,test,Cc1c(C(=O)Nc2ccc(F)cc2)sc2nc3n(c(=O)c12)CCC3 +521956,Cc1c(C(=O)Nc2ccc(F)cc2)sc2c1c(=O)n1CCCc1n2,344.08635,[M+H]+,20.0,test,Cc1c(C(=O)Nc2ccc(F)cc2)sc2nc3n(c(=O)c12)CCC3 +521957,Cc1c(C(=O)Nc2ccc(F)cc2)sc2c1c(=O)n1CCCc1n2,344.08635,[M+H]+,45.0,test,Cc1c(C(=O)Nc2ccc(F)cc2)sc2nc3n(c(=O)c12)CCC3 +521958,Cc1ccc(N2CC(c3nc(-c4cccs4)no3)CC2=O)cc1F,344.08635,[M+H]+,20.0,test,Cc1ccc(N2CC(c3nc(-c4cccs4)no3)CC2=O)cc1F +521959,Cc1ccc(N2CC(c3nc(-c4cccs4)no3)CC2=O)cc1F,344.08635,[M+H]+,20.0,test,Cc1ccc(N2CC(c3nc(-c4cccs4)no3)CC2=O)cc1F +521960,Cc1ccc(N2CC(c3nc(-c4cccs4)no3)CC2=O)cc1F,344.08635,[M+H]+,30.0,test,Cc1ccc(N2CC(c3nc(-c4cccs4)no3)CC2=O)cc1F +521961,Cc1ccc(N2CC(c3nc(-c4cccs4)no3)CC2=O)cc1F,344.08635,[M+H]+,60.0,test,Cc1ccc(N2CC(c3nc(-c4cccs4)no3)CC2=O)cc1F +521962,Cc1ccc(N2CC(c3nc(-c4cccs4)no3)CC2=O)cc1F,344.08635,[M+H]+,20.0,test,Cc1ccc(N2CC(c3nc(-c4cccs4)no3)CC2=O)cc1F +521963,O=C(NCCc1csc(-c2ccccc2)n1)c1ncc(F)cc1,328.09144,[M+H]+,20.0,test,O=C(NCCc1csc(-c2ccccc2)n1)c1ccc(F)cn1 +521964,O=C(NCCc1csc(-c2ccccc2)n1)c1ncc(F)cc1,328.09144,[M+H]+,20.0,test,O=C(NCCc1csc(-c2ccccc2)n1)c1ccc(F)cn1 +521965,O=C(NCCc1csc(-c2ccccc2)n1)c1ncc(F)cc1,328.09144,[M+H]+,60.0,test,O=C(NCCc1csc(-c2ccccc2)n1)c1ccc(F)cn1 +521966,O=C(NCCc1csc(-c2ccccc2)n1)c1ncc(F)cc1,328.09144,[M+H]+,30.0,test,O=C(NCCc1csc(-c2ccccc2)n1)c1ccc(F)cn1 +521967,O=C(NCCc1csc(-c2ccccc2)n1)c1ncc(F)cc1,328.09144,[M+H]+,20.0,test,O=C(NCCc1csc(-c2ccccc2)n1)c1ccc(F)cn1 +521968,O=C(NCCc1csc(-c2ccccc2)n1)c1ncc(F)cc1,328.09144,[M+H]+,60.0,test,O=C(NCCc1csc(-c2ccccc2)n1)c1ccc(F)cn1 +521969,O=C(NCCc1csc(-c2ccccc2)n1)c1ncc(F)cc1,328.09144,[M+H]+,30.0,test,O=C(NCCc1csc(-c2ccccc2)n1)c1ccc(F)cn1 +521970,O=C(NCCc1csc(-c2ccccc2)n1)c1ncc(F)cc1,328.09144,[M+H]+,20.0,test,O=C(NCCc1csc(-c2ccccc2)n1)c1ccc(F)cn1 +521971,Cc1ccccc1-c1nnc(NC(=O)Cc2ccc(F)cc2)s1,326.07689,[M-H]-,20.0,test,Cc1ccccc1-c1nnc(NC(=O)Cc2ccc(F)cc2)s1 +521972,Cc1ccccc1-c1nnc(NC(=O)Cc2ccc(F)cc2)s1,326.07689,[M-H]-,20.0,test,Cc1ccccc1-c1nnc(NC(=O)Cc2ccc(F)cc2)s1 +521973,Cc1ccccc1-c1nnc(NC(=O)Cc2ccc(F)cc2)s1,326.07689,[M-H]-,45.0,test,Cc1ccccc1-c1nnc(NC(=O)Cc2ccc(F)cc2)s1 +521974,Cc1ccccc1-c1nnc(NC(=O)Cc2ccc(F)cc2)s1,326.07689,[M-H]-,60.0,test,Cc1ccccc1-c1nnc(NC(=O)Cc2ccc(F)cc2)s1 +521975,Cc1ccccc1-c1nnc(NC(=O)Cc2ccc(F)cc2)s1,326.07689,[M-H]-,20.0,test,Cc1ccccc1-c1nnc(NC(=O)Cc2ccc(F)cc2)s1 +521976,Cc1ccccc1-c1nnc(NC(=O)Cc2ccc(F)cc2)s1,326.07689,[M-H]-,45.0,test,Cc1ccccc1-c1nnc(NC(=O)Cc2ccc(F)cc2)s1 +521977,Cc1ccccc1-c1nnc(NC(=O)Cc2ccc(F)cc2)s1,326.07689,[M-H]-,20.0,test,Cc1ccccc1-c1nnc(NC(=O)Cc2ccc(F)cc2)s1 +521978,Cc1ccccc1-c1nnc(NC(=O)Cc2ccc(F)cc2)s1,326.07689,[M-H]-,60.0,test,Cc1ccccc1-c1nnc(NC(=O)Cc2ccc(F)cc2)s1 +521979,O=C(NCc1cccnc1-c1cccs1)Nc1ccccc1F,326.07689,[M-H]-,20.0,test,O=C(NCc1cccnc1-c1cccs1)Nc1ccccc1F +521980,O=C(NCc1cccnc1-c1cccs1)Nc1ccccc1F,326.07689,[M-H]-,20.0,test,O=C(NCc1cccnc1-c1cccs1)Nc1ccccc1F +521981,O=C(NCc1cccnc1-c1cccs1)Nc1ccccc1F,326.07689,[M-H]-,60.0,test,O=C(NCc1cccnc1-c1cccs1)Nc1ccccc1F +521982,O=C(NCc1cccnc1-c1cccs1)Nc1ccccc1F,326.07689,[M-H]-,15.0,test,O=C(NCc1cccnc1-c1cccs1)Nc1ccccc1F +521983,O=C(NCc1cccnc1-c1cccs1)Nc1ccccc1F,326.07689,[M-H]-,20.0,test,O=C(NCc1cccnc1-c1cccs1)Nc1ccccc1F +521984,O=C(NCc1cccnc1-c1cccs1)Nc1ccccc1F,362.05356,[M+Cl]-,20.0,test,O=C(NCc1cccnc1-c1cccs1)Nc1ccccc1F +521985,O=C(NCc1cccnc1-c1cccs1)Nc1ccccc1F,362.05356,[M+Cl]-,15.0,test,O=C(NCc1cccnc1-c1cccs1)Nc1ccccc1F +521986,O=C(NCc1cccnc1-c1cccs1)Nc1ccccc1F,362.05356,[M+Cl]-,20.0,test,O=C(NCc1cccnc1-c1cccs1)Nc1ccccc1F +521987,O=C(NCc1cccnc1-c1cccs1)Nc1ccccc1F,372.08236,[M+FA]-,15.0,test,O=C(NCc1cccnc1-c1cccs1)Nc1ccccc1F +521988,O=C(NCc1cccnc1-c1cccs1)Nc1ccccc1F,372.08236,[M+FA]-,15.0,test,O=C(NCc1cccnc1-c1cccs1)Nc1ccccc1F +521989,O=C(NCc1cccnc1-c1cccs1)Nc1ccccc1F,372.08236,[M+FA]-,20.0,test,O=C(NCc1cccnc1-c1cccs1)Nc1ccccc1F +521990,O=C(NCc1cccnc1-c1cccs1)Nc1ccccc1F,372.08236,[M+FA]-,60.0,test,O=C(NCc1cccnc1-c1cccs1)Nc1ccccc1F +521991,O=C(NCc1cccnc1-c1cccs1)Nc1ccccc1F,372.08236,[M+FA]-,15.0,test,O=C(NCc1cccnc1-c1cccs1)Nc1ccccc1F +521992,O=C(NCc1cccnc1-c1cccs1)Nc1ccccc1F,328.09144,[M+H]+,20.0,test,O=C(NCc1cccnc1-c1cccs1)Nc1ccccc1F +521993,O=C(NCc1cccnc1-c1cccs1)Nc1ccccc1F,328.09144,[M+H]+,20.0,test,O=C(NCc1cccnc1-c1cccs1)Nc1ccccc1F +521994,O=C(NCc1cccnc1-c1cccs1)Nc1ccccc1F,328.09144,[M+H]+,30.0,test,O=C(NCc1cccnc1-c1cccs1)Nc1ccccc1F +521995,O=C(NCc1cccnc1-c1cccs1)Nc1ccccc1F,328.09144,[M+H]+,60.0,test,O=C(NCc1cccnc1-c1cccs1)Nc1ccccc1F +521996,O=C(NCc1cccnc1-c1cccs1)Nc1ccccc1F,328.09144,[M+H]+,15.0,test,O=C(NCc1cccnc1-c1cccs1)Nc1ccccc1F +521997,O=C(NCc1cccnc1-c1cccs1)Nc1ccccc1F,328.09144,[M+H]+,20.0,test,O=C(NCc1cccnc1-c1cccs1)Nc1ccccc1F +521998,O=C(NCc1cccnc1-c1cccs1)Nc1ccccc1F,328.09144,[M+H]+,60.0,test,O=C(NCc1cccnc1-c1cccs1)Nc1ccccc1F +521999,O=C(NCc1cccnc1-c1cccs1)Nc1ccccc1F,328.09144,[M+H]+,20.0,test,O=C(NCc1cccnc1-c1cccs1)Nc1ccccc1F +522000,Cc1ccccc1-c1nnc(NC(=O)Cc2ccc(F)cc2)s1,328.09144,[M+H]+,20.0,test,Cc1ccccc1-c1nnc(NC(=O)Cc2ccc(F)cc2)s1 +522001,Cc1ccccc1-c1nnc(NC(=O)Cc2ccc(F)cc2)s1,328.09144,[M+H]+,20.0,test,Cc1ccccc1-c1nnc(NC(=O)Cc2ccc(F)cc2)s1 +522002,Cc1ccccc1-c1nnc(NC(=O)Cc2ccc(F)cc2)s1,328.09144,[M+H]+,45.0,test,Cc1ccccc1-c1nnc(NC(=O)Cc2ccc(F)cc2)s1 +522003,Cc1ccccc1-c1nnc(NC(=O)Cc2ccc(F)cc2)s1,328.09144,[M+H]+,60.0,test,Cc1ccccc1-c1nnc(NC(=O)Cc2ccc(F)cc2)s1 +522004,Cc1ccccc1-c1nnc(NC(=O)Cc2ccc(F)cc2)s1,328.09144,[M+H]+,20.0,test,Cc1ccccc1-c1nnc(NC(=O)Cc2ccc(F)cc2)s1 +522005,O=C(c1ccsc1)N1CCCn2cc(-c3ccccc3F)nc21,328.09144,[M+H]+,20.0,test,O=C(c1ccsc1)N1CCCn2cc(-c3ccccc3F)nc21 +522006,O=C(c1ccsc1)N1CCCn2cc(-c3ccccc3F)nc21,328.09144,[M+H]+,20.0,test,O=C(c1ccsc1)N1CCCn2cc(-c3ccccc3F)nc21 +522007,O=C(c1ccsc1)N1CCCn2cc(-c3ccccc3F)nc21,328.09144,[M+H]+,45.0,test,O=C(c1ccsc1)N1CCCn2cc(-c3ccccc3F)nc21 +522008,O=C(c1ccsc1)N1CCCn2cc(-c3ccccc3F)nc21,328.09144,[M+H]+,60.0,test,O=C(c1ccsc1)N1CCCn2cc(-c3ccccc3F)nc21 +522009,O=C(c1ccsc1)N1CCCn2cc(-c3ccccc3F)nc21,328.09144,[M+H]+,20.0,test,O=C(c1ccsc1)N1CCCn2cc(-c3ccccc3F)nc21 +522010,O=C(c1ccsc1)N1CCCn2cc(-c3ccccc3F)nc21,328.09144,[M+H]+,60.0,test,O=C(c1ccsc1)N1CCCn2cc(-c3ccccc3F)nc21 +522011,O=C(c1ccsc1)N1CCCn2cc(-c3ccccc3F)nc21,328.09144,[M+H]+,45.0,test,O=C(c1ccsc1)N1CCCn2cc(-c3ccccc3F)nc21 +522012,O=C(c1ccsc1)N1CCCn2cc(-c3ccccc3F)nc21,328.09144,[M+H]+,20.0,test,O=C(c1ccsc1)N1CCCn2cc(-c3ccccc3F)nc21 +522013,Cc1nc(-c2cccc(NC(=O)c3cc(C)c(F)cn3)c2)cs1,328.09144,[M+H]+,20.0,test,Cc1nc(-c2cccc(NC(=O)c3cc(C)c(F)cn3)c2)cs1 +522014,Cc1nc(-c2cccc(NC(=O)c3cc(C)c(F)cn3)c2)cs1,328.09144,[M+H]+,20.0,test,Cc1nc(-c2cccc(NC(=O)c3cc(C)c(F)cn3)c2)cs1 +522015,Cc1nc(-c2cccc(NC(=O)c3cc(C)c(F)cn3)c2)cs1,328.09144,[M+H]+,45.0,test,Cc1nc(-c2cccc(NC(=O)c3cc(C)c(F)cn3)c2)cs1 +522016,Cc1nc(-c2cccc(NC(=O)c3cc(C)c(F)cn3)c2)cs1,328.09144,[M+H]+,60.0,test,Cc1nc(-c2cccc(NC(=O)c3cc(C)c(F)cn3)c2)cs1 +522017,Cc1nc(-c2cccc(NC(=O)c3cc(C)c(F)cn3)c2)cs1,328.09144,[M+H]+,20.0,test,Cc1nc(-c2cccc(NC(=O)c3cc(C)c(F)cn3)c2)cs1 +522018,COC(=O)C1=C(N)Oc2cc(C)oc(=O)c2C1c1ccccc1F,330.07833,[M-H]-,15.0,test,COC(=O)C1=C(N)Oc2cc(C)oc(=O)c2C1c1ccccc1F +522019,COC(=O)C1=C(N)Oc2cc(C)oc(=O)c2C1c1ccccc1F,330.07833,[M-H]-,15.0,test,COC(=O)C1=C(N)Oc2cc(C)oc(=O)c2C1c1ccccc1F +522020,COC(=O)C1=C(N)Oc2cc(C)oc(=O)c2C1c1ccccc1F,330.07833,[M-H]-,20.0,test,COC(=O)C1=C(N)Oc2cc(C)oc(=O)c2C1c1ccccc1F +522021,COC(=O)C1=C(N)Oc2cc(C)oc(=O)c2C1c1ccccc1F,330.07833,[M-H]-,60.0,test,COC(=O)C1=C(N)Oc2cc(C)oc(=O)c2C1c1ccccc1F +522022,COC(=O)C1=C(N)Oc2cc(C)oc(=O)c2C1c1ccccc1F,330.07833,[M-H]-,15.0,test,COC(=O)C1=C(N)Oc2cc(C)oc(=O)c2C1c1ccccc1F +522023,COC(=O)C1=C(N)Oc2cc(C)oc(=O)c2C1c1ccccc1F,332.09288,[M+H]+,20.0,test,COC(=O)C1=C(N)Oc2cc(C)oc(=O)c2C1c1ccccc1F +522024,COC(=O)C1=C(N)Oc2cc(C)oc(=O)c2C1c1ccccc1F,332.09288,[M+H]+,20.0,test,COC(=O)C1=C(N)Oc2cc(C)oc(=O)c2C1c1ccccc1F +522025,COC(=O)C1=C(N)Oc2cc(C)oc(=O)c2C1c1ccccc1F,332.09288,[M+H]+,60.0,test,COC(=O)C1=C(N)Oc2cc(C)oc(=O)c2C1c1ccccc1F +522026,COC(=O)C1=C(N)Oc2cc(C)oc(=O)c2C1c1ccccc1F,332.09288,[M+H]+,30.0,test,COC(=O)C1=C(N)Oc2cc(C)oc(=O)c2C1c1ccccc1F +522027,COC(=O)C1=C(N)Oc2cc(C)oc(=O)c2C1c1ccccc1F,332.09288,[M+H]+,20.0,test,COC(=O)C1=C(N)Oc2cc(C)oc(=O)c2C1c1ccccc1F +522028,O=C(O)c1c(O)ccc(Nc2nc(Nc3ccccc3)ncc2)c1,321.09931,[M-H]-,20.0,test,O=C(O)c1cc(Nc2ccnc(Nc3ccccc3)n2)ccc1O +522029,O=C(O)c1c(O)ccc(Nc2nc(Nc3ccccc3)ncc2)c1,321.09931,[M-H]-,20.0,test,O=C(O)c1cc(Nc2ccnc(Nc3ccccc3)n2)ccc1O +522030,O=C(O)c1ccccc1Nc1nc(Nc2cc(O)ccc2)ncc1,321.09931,[M-H]-,20.0,test,O=C(O)c1ccccc1Nc1ccnc(Nc2cccc(O)c2)n1 +522031,O=C(O)c1ccccc1Nc1nc(Nc2cc(O)ccc2)ncc1,321.09931,[M-H]-,20.0,test,O=C(O)c1ccccc1Nc1ccnc(Nc2cccc(O)c2)n1 +522032,O=C(O)c1ccccc1Nc1nc(Nc2cc(O)ccc2)ncc1,321.09931,[M-H]-,60.0,test,O=C(O)c1ccccc1Nc1ccnc(Nc2cccc(O)c2)n1 +522033,O=C(O)c1ccccc1Nc1nc(Nc2cc(O)ccc2)ncc1,321.09931,[M-H]-,30.0,test,O=C(O)c1ccccc1Nc1ccnc(Nc2cccc(O)c2)n1 +522034,O=C(O)c1ccccc1Nc1nc(Nc2cc(O)ccc2)ncc1,321.09931,[M-H]-,20.0,test,O=C(O)c1ccccc1Nc1ccnc(Nc2cccc(O)c2)n1 +522035,O=C(O)c1ccccc1Nc1nc(Nc2cc(O)ccc2)ncc1,305.10331,[M+H-H2O]+,60.0,test,O=C(O)c1ccccc1Nc1ccnc(Nc2cccc(O)c2)n1 +522036,O=C(O)c1ccccc1Nc1nc(Nc2cc(O)ccc2)ncc1,305.10331,[M+H-H2O]+,60.0,test,O=C(O)c1ccccc1Nc1ccnc(Nc2cccc(O)c2)n1 +522037,O=C(O)c1ccccc1Nc1nc(Nc2cc(O)ccc2)ncc1,305.10331,[M+H-H2O]+,60.0,test,O=C(O)c1ccccc1Nc1ccnc(Nc2cccc(O)c2)n1 +522038,O=C(O)c1ccccc1Nc1nc(Nc2cc(O)ccc2)ncc1,305.10331,[M+H-H2O]+,60.0,test,O=C(O)c1ccccc1Nc1ccnc(Nc2cccc(O)c2)n1 +522039,O=C(O)c1ccccc1Nc1nc(Nc2cc(O)ccc2)ncc1,323.11387,[M+H]+,20.0,test,O=C(O)c1ccccc1Nc1ccnc(Nc2cccc(O)c2)n1 +522040,O=C(O)c1ccccc1Nc1nc(Nc2cc(O)ccc2)ncc1,323.11387,[M+H]+,20.0,test,O=C(O)c1ccccc1Nc1ccnc(Nc2cccc(O)c2)n1 +522041,O=C(O)c1ccccc1Nc1nc(Nc2cc(O)ccc2)ncc1,323.11387,[M+H]+,60.0,test,O=C(O)c1ccccc1Nc1ccnc(Nc2cccc(O)c2)n1 +522042,O=C(O)c1ccccc1Nc1nc(Nc2cc(O)ccc2)ncc1,323.11387,[M+H]+,20.0,test,O=C(O)c1ccccc1Nc1ccnc(Nc2cccc(O)c2)n1 +522043,O=C(O)c1ccccc1Nc1nc(Nc2cc(O)ccc2)ncc1,323.11387,[M+H]+,45.0,test,O=C(O)c1ccccc1Nc1ccnc(Nc2cccc(O)c2)n1 +522044,O=C(O)c1ccccc1Nc1nc(Nc2cc(O)ccc2)ncc1,323.11387,[M+H]+,60.0,test,O=C(O)c1ccccc1Nc1ccnc(Nc2cccc(O)c2)n1 +522045,O=C(O)c1ccccc1Nc1nc(Nc2cc(O)ccc2)ncc1,323.11387,[M+H]+,20.0,test,O=C(O)c1ccccc1Nc1ccnc(Nc2cccc(O)c2)n1 +522046,O=C(O)c1ccccc1Nc1nc(Nc2cc(O)ccc2)ncc1,323.11387,[M+H]+,45.0,test,O=C(O)c1ccccc1Nc1ccnc(Nc2cccc(O)c2)n1 +522047,COc1cc(OC)cc(-c2nc3c4ccccc4[nH]c(=O)n3n2)c1,321.09931,[M-H]-,20.0,test,COc1cc(OC)cc(-c2nc3c4ccccc4[nH]c(=O)n3n2)c1 +522048,COc1cc(OC)cc(-c2nc3c4ccccc4[nH]c(=O)n3n2)c1,321.09931,[M-H]-,20.0,test,COc1cc(OC)cc(-c2nc3c4ccccc4[nH]c(=O)n3n2)c1 +522049,COc1cc(OC)cc(-c2nc3c4ccccc4[nH]c(=O)n3n2)c1,321.09931,[M-H]-,45.0,test,COc1cc(OC)cc(-c2nc3c4ccccc4[nH]c(=O)n3n2)c1 +522050,COc1cc(OC)cc(-c2nc3c4ccccc4[nH]c(=O)n3n2)c1,321.09931,[M-H]-,60.0,test,COc1cc(OC)cc(-c2nc3c4ccccc4[nH]c(=O)n3n2)c1 +522051,COc1cc(OC)cc(-c2nc3c4ccccc4[nH]c(=O)n3n2)c1,321.09931,[M-H]-,20.0,test,COc1cc(OC)cc(-c2nc3c4ccccc4[nH]c(=O)n3n2)c1 +522052,O=C(Cn1cnc2ccccc2c1=O)NNC(=O)c1ccccc1,321.09931,[M-H]-,20.0,test,O=C(Cn1cnc2ccccc2c1=O)NNC(=O)c1ccccc1 +522053,O=C(Cn1cnc2ccccc2c1=O)NNC(=O)c1ccccc1,321.09931,[M-H]-,20.0,test,O=C(Cn1cnc2ccccc2c1=O)NNC(=O)c1ccccc1 +522054,O=C(Cn1cnc2ccccc2c1=O)NNC(=O)c1ccccc1,321.09931,[M-H]-,60.0,test,O=C(Cn1cnc2ccccc2c1=O)NNC(=O)c1ccccc1 +522055,O=C(Cn1cnc2ccccc2c1=O)NNC(=O)c1ccccc1,321.09931,[M-H]-,30.0,test,O=C(Cn1cnc2ccccc2c1=O)NNC(=O)c1ccccc1 +522056,O=C(Cn1cnc2ccccc2c1=O)NNC(=O)c1ccccc1,321.09931,[M-H]-,20.0,test,O=C(Cn1cnc2ccccc2c1=O)NNC(=O)c1ccccc1 +522057,O=C(Cn1cnc2ccccc2c1=O)NNC(=O)c1ccccc1,321.09931,[M-H]-,30.0,test,O=C(Cn1cnc2ccccc2c1=O)NNC(=O)c1ccccc1 +522058,O=C(Cn1cnc2ccccc2c1=O)NNC(=O)c1ccccc1,321.09931,[M-H]-,20.0,test,O=C(Cn1cnc2ccccc2c1=O)NNC(=O)c1ccccc1 +522059,O=C(Cn1cnc2ccccc2c1=O)NNC(=O)c1ccccc1,321.09931,[M-H]-,60.0,test,O=C(Cn1cnc2ccccc2c1=O)NNC(=O)c1ccccc1 +522060,COC(=O)c1ccccc1NC(=O)c1ncn(-c2ccccc2)n1,323.11387,[M+H]+,20.0,test,COC(=O)c1ccccc1NC(=O)c1ncn(-c2ccccc2)n1 +522061,COC(=O)c1ccccc1NC(=O)c1ncn(-c2ccccc2)n1,323.11387,[M+H]+,20.0,test,COC(=O)c1ccccc1NC(=O)c1ncn(-c2ccccc2)n1 +522062,COC(=O)c1ccccc1NC(=O)c1ncn(-c2ccccc2)n1,323.11387,[M+H]+,60.0,test,COC(=O)c1ccccc1NC(=O)c1ncn(-c2ccccc2)n1 +522063,COC(=O)c1ccccc1NC(=O)c1ncn(-c2ccccc2)n1,323.11387,[M+H]+,15.0,test,COC(=O)c1ccccc1NC(=O)c1ncn(-c2ccccc2)n1 +522064,COC(=O)c1ccccc1NC(=O)c1ncn(-c2ccccc2)n1,323.11387,[M+H]+,20.0,test,COC(=O)c1ccccc1NC(=O)c1ncn(-c2ccccc2)n1 +522065,COC(=O)c1ccccc1NC(=O)c1ncn(-c2ccccc2)n1,323.11387,[M+H]+,60.0,test,COC(=O)c1ccccc1NC(=O)c1ncn(-c2ccccc2)n1 +522066,COC(=O)c1ccccc1NC(=O)c1ncn(-c2ccccc2)n1,323.11387,[M+H]+,20.0,test,COC(=O)c1ccccc1NC(=O)c1ncn(-c2ccccc2)n1 +522067,COC(=O)c1ccccc1NC(=O)c1ncn(-c2ccccc2)n1,323.11387,[M+H]+,15.0,test,COC(=O)c1ccccc1NC(=O)c1ncn(-c2ccccc2)n1 +522068,Cn1cccc1-c1noc(CNC(=O)c2cc3ccccc3o2)n1,323.11387,[M+H]+,20.0,test,Cn1cccc1-c1noc(CNC(=O)c2cc3ccccc3o2)n1 +522069,Cn1cccc1-c1noc(CNC(=O)c2cc3ccccc3o2)n1,323.11387,[M+H]+,20.0,test,Cn1cccc1-c1noc(CNC(=O)c2cc3ccccc3o2)n1 +522070,Cn1cccc1-c1noc(CNC(=O)c2cc3ccccc3o2)n1,323.11387,[M+H]+,30.0,test,Cn1cccc1-c1noc(CNC(=O)c2cc3ccccc3o2)n1 +522071,Cn1cccc1-c1noc(CNC(=O)c2cc3ccccc3o2)n1,323.11387,[M+H]+,20.0,test,Cn1cccc1-c1noc(CNC(=O)c2cc3ccccc3o2)n1 +522072,Cn1cccc1-c1noc(CNC(=O)c2cc3ccccc3o2)n1,323.11387,[M+H]+,30.0,test,Cn1cccc1-c1noc(CNC(=O)c2cc3ccccc3o2)n1 +522073,O=C(Cn1cnc2ccccc2c1=O)NNC(=O)c1ccccc1,323.11387,[M+H]+,20.0,test,O=C(Cn1cnc2ccccc2c1=O)NNC(=O)c1ccccc1 +522074,O=C(Cn1cnc2ccccc2c1=O)NNC(=O)c1ccccc1,323.11387,[M+H]+,20.0,test,O=C(Cn1cnc2ccccc2c1=O)NNC(=O)c1ccccc1 +522075,O=C(Cn1cnc2ccccc2c1=O)NNC(=O)c1ccccc1,323.11387,[M+H]+,30.0,test,O=C(Cn1cnc2ccccc2c1=O)NNC(=O)c1ccccc1 +522076,O=C(Cn1cnc2ccccc2c1=O)NNC(=O)c1ccccc1,323.11387,[M+H]+,60.0,test,O=C(Cn1cnc2ccccc2c1=O)NNC(=O)c1ccccc1 +522077,O=C(Cn1cnc2ccccc2c1=O)NNC(=O)c1ccccc1,323.11387,[M+H]+,15.0,test,O=C(Cn1cnc2ccccc2c1=O)NNC(=O)c1ccccc1 +522078,O=C(Cn1cnc2ccccc2c1=O)NNC(=O)c1ccccc1,323.11387,[M+H]+,20.0,test,O=C(Cn1cnc2ccccc2c1=O)NNC(=O)c1ccccc1 +522079,O=C(Cn1cnc2ccccc2c1=O)NNC(=O)c1ccccc1,323.11387,[M+H]+,60.0,test,O=C(Cn1cnc2ccccc2c1=O)NNC(=O)c1ccccc1 +522080,O=C(Cn1cnc2ccccc2c1=O)NNC(=O)c1ccccc1,323.11387,[M+H]+,20.0,test,O=C(Cn1cnc2ccccc2c1=O)NNC(=O)c1ccccc1 +522081,CC(C)Oc1cc2c(cc1)c(=O)c1c(ccc(C(=O)O)c1)o2,299.0914,[M+H]+,20.0,test,CC(C)Oc1ccc2c(=O)c3cc(C(=O)O)ccc3oc2c1 +522082,CC(C)Oc1cc2c(cc1)c(=O)c1c(ccc(C(=O)O)c1)o2,299.0914,[M+H]+,20.0,test,CC(C)Oc1ccc2c(=O)c3cc(C(=O)O)ccc3oc2c1 +522083,CC(C)Oc1cc2c(cc1)c(=O)c1c(ccc(C(=O)O)c1)o2,299.0914,[M+H]+,60.0,test,CC(C)Oc1ccc2c(=O)c3cc(C(=O)O)ccc3oc2c1 +522084,CC(C)Oc1cc2c(cc1)c(=O)c1c(ccc(C(=O)O)c1)o2,299.0914,[M+H]+,30.0,test,CC(C)Oc1ccc2c(=O)c3cc(C(=O)O)ccc3oc2c1 +522085,CC(C)Oc1cc2c(cc1)c(=O)c1c(ccc(C(=O)O)c1)o2,299.0914,[M+H]+,20.0,test,CC(C)Oc1ccc2c(=O)c3cc(C(=O)O)ccc3oc2c1 +522086,COc1c(OC)c2c(c(O)c1)c(=O)cc(-c1ccccc1)o2,299.0914,[M+H]+,20.0,test,COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1OC +522087,COc1c(OC)c2c(c(O)c1)c(=O)cc(-c1ccccc1)o2,299.0914,[M+H]+,20.0,test,COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1OC +522088,COc1c(OC)c2c(c(O)c1)c(=O)cc(-c1ccccc1)o2,299.0914,[M+H]+,60.0,test,COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1OC +522089,COc1c(OC)c2c(c(O)c1)c(=O)cc(-c1ccccc1)o2,299.0914,[M+H]+,20.0,test,COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1OC +522090,COc1c(OC)c2c(c(O)c1)c(=O)cc(-c1ccccc1)o2,299.0914,[M+H]+,45.0,test,COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1OC +522091,COc1c(OC)c(O)c2c(=O)cc(-c3ccccc3)oc2c1,299.0914,[M+H]+,20.0,test,COc1cc2oc(-c3ccccc3)cc(=O)c2c(O)c1OC +522092,COc1c(OC)c(O)c2c(=O)cc(-c3ccccc3)oc2c1,299.0914,[M+H]+,20.0,test,COc1cc2oc(-c3ccccc3)cc(=O)c2c(O)c1OC +522093,COc1c(OC)c(O)c2c(=O)cc(-c3ccccc3)oc2c1,299.0914,[M+H]+,60.0,test,COc1cc2oc(-c3ccccc3)cc(=O)c2c(O)c1OC +522094,COc1c(OC)c(O)c2c(=O)cc(-c3ccccc3)oc2c1,299.0914,[M+H]+,20.0,test,COc1cc2oc(-c3ccccc3)cc(=O)c2c(O)c1OC +522095,COc1c(OC)c(O)c2c(=O)cc(-c3ccccc3)oc2c1,299.0914,[M+H]+,45.0,test,COc1cc2oc(-c3ccccc3)cc(=O)c2c(O)c1OC +522096,COc1c(OC)c(O)c2c(=O)cc(-c3ccccc3)oc2c1,299.0914,[M+H]+,60.0,test,COc1cc2oc(-c3ccccc3)cc(=O)c2c(O)c1OC +522097,COc1c(OC)c(O)c2c(=O)cc(-c3ccccc3)oc2c1,299.0914,[M+H]+,20.0,test,COc1cc2oc(-c3ccccc3)cc(=O)c2c(O)c1OC +522098,COc1c(OC)c(O)c2c(=O)cc(-c3ccccc3)oc2c1,299.0914,[M+H]+,45.0,test,COc1cc2oc(-c3ccccc3)cc(=O)c2c(O)c1OC +522099,COc1c(OC)c(O)c2c(=O)cc(-c3ccccc3)oc2c1,321.07334,[M+Na]+,20.0,test,COc1cc2oc(-c3ccccc3)cc(=O)c2c(O)c1OC +522100,COc1c(OC)c(O)c2c(=O)cc(-c3ccccc3)oc2c1,321.07334,[M+Na]+,20.0,test,COc1cc2oc(-c3ccccc3)cc(=O)c2c(O)c1OC +522101,COc1c(OC)c(O)c2c(=O)cc(-c3ccccc3)oc2c1,321.07334,[M+Na]+,60.0,test,COc1cc2oc(-c3ccccc3)cc(=O)c2c(O)c1OC +522102,COc1c(OC)c(O)c2c(=O)cc(-c3ccccc3)oc2c1,321.07334,[M+Na]+,30.0,test,COc1cc2oc(-c3ccccc3)cc(=O)c2c(O)c1OC +522103,COc1c(OC)c(O)c2c(=O)cc(-c3ccccc3)oc2c1,321.07334,[M+Na]+,20.0,test,COc1cc2oc(-c3ccccc3)cc(=O)c2c(O)c1OC +522104,COc1ccc(-c2coc3cc(OC)cc(O)c3c2=O)cc1,299.0914,[M+H]+,20.0,test,COc1ccc(-c2coc3cc(OC)cc(O)c3c2=O)cc1 +522105,COc1ccc(-c2coc3cc(OC)cc(O)c3c2=O)cc1,299.0914,[M+H]+,20.0,test,COc1ccc(-c2coc3cc(OC)cc(O)c3c2=O)cc1 +522106,COc1ccc(-c2coc3cc(OC)cc(O)c3c2=O)cc1,299.0914,[M+H]+,60.0,test,COc1ccc(-c2coc3cc(OC)cc(O)c3c2=O)cc1 +522107,COc1ccc(-c2coc3cc(OC)cc(O)c3c2=O)cc1,299.0914,[M+H]+,20.0,test,COc1ccc(-c2coc3cc(OC)cc(O)c3c2=O)cc1 +522108,COc1ccc(-c2coc3cc(OC)cc(O)c3c2=O)cc1,299.0914,[M+H]+,60.0,test,COc1ccc(-c2coc3cc(OC)cc(O)c3c2=O)cc1 +522109,COc1ccc(-c2coc3cc(OC)cc(O)c3c2=O)cc1,299.0914,[M+H]+,20.0,test,COc1ccc(-c2coc3cc(OC)cc(O)c3c2=O)cc1 +522110,COc1cc(O)c2c(=O)c(OC)c(-c3ccccc3)oc2c1,299.0914,[M+H]+,45.0,test,COc1cc(O)c2c(=O)c(OC)c(-c3ccccc3)oc2c1 +522111,COc1cc(O)c2c(=O)c(OC)c(-c3ccccc3)oc2c1,299.0914,[M+H]+,45.0,test,COc1cc(O)c2c(=O)c(OC)c(-c3ccccc3)oc2c1 +522112,COc1cc(O)c2c(=O)c(OC)c(-c3ccccc3)oc2c1,299.0914,[M+H]+,45.0,test,COc1cc(O)c2c(=O)c(OC)c(-c3ccccc3)oc2c1 +522113,COc1cc(O)c2c(=O)c(OC)c(-c3ccccc3)oc2c1,299.0914,[M+H]+,20.0,test,COc1cc(O)c2c(=O)c(OC)c(-c3ccccc3)oc2c1 +522114,COc1cc(O)c2c(=O)c(OC)c(-c3ccccc3)oc2c1,299.0914,[M+H]+,60.0,test,COc1cc(O)c2c(=O)c(OC)c(-c3ccccc3)oc2c1 +522115,COc1cc(O)c2c(=O)c(OC)c(-c3ccccc3)oc2c1,299.0914,[M+H]+,20.0,test,COc1cc(O)c2c(=O)c(OC)c(-c3ccccc3)oc2c1 +522116,COc1cc(O)c2c(=O)c(OC)c(-c3ccccc3)oc2c1,299.0914,[M+H]+,45.0,test,COc1cc(O)c2c(=O)c(OC)c(-c3ccccc3)oc2c1 +522117,COc1cc(O)c2c(=O)c(OC)c(-c3ccccc3)oc2c1,299.0914,[M+H]+,60.0,test,COc1cc(O)c2c(=O)c(OC)c(-c3ccccc3)oc2c1 +522118,Cc1ccc(-c2c(CNS(=O)(=O)c3ccc(Br)s3)cccn2)cc1,420.96856,[M-H]-,20.0,test,Cc1ccc(-c2ncccc2CNS(=O)(=O)c2ccc(Br)s2)cc1 +522119,Cc1ccc(-c2c(CNS(=O)(=O)c3ccc(Br)s3)cccn2)cc1,420.96856,[M-H]-,20.0,test,Cc1ccc(-c2ncccc2CNS(=O)(=O)c2ccc(Br)s2)cc1 +522120,Cc1ccc(-c2c(CNS(=O)(=O)c3ccc(Br)s3)cccn2)cc1,420.96856,[M-H]-,60.0,test,Cc1ccc(-c2ncccc2CNS(=O)(=O)c2ccc(Br)s2)cc1 +522121,Cc1ccc(-c2c(CNS(=O)(=O)c3ccc(Br)s3)cccn2)cc1,420.96856,[M-H]-,30.0,test,Cc1ccc(-c2ncccc2CNS(=O)(=O)c2ccc(Br)s2)cc1 +522122,Cc1ccc(-c2c(CNS(=O)(=O)c3ccc(Br)s3)cccn2)cc1,420.96856,[M-H]-,20.0,test,Cc1ccc(-c2ncccc2CNS(=O)(=O)c2ccc(Br)s2)cc1 +522123,Cc1ccc(-c2c(CNS(=O)(=O)c3ccc(Br)s3)cccn2)cc1,420.96856,[M-H]-,60.0,test,Cc1ccc(-c2ncccc2CNS(=O)(=O)c2ccc(Br)s2)cc1 +522124,Cc1ccc(-c2c(CNS(=O)(=O)c3ccc(Br)s3)cccn2)cc1,420.96856,[M-H]-,30.0,test,Cc1ccc(-c2ncccc2CNS(=O)(=O)c2ccc(Br)s2)cc1 +522125,Cc1ccc(-c2c(CNS(=O)(=O)c3ccc(Br)s3)cccn2)cc1,420.96856,[M-H]-,20.0,test,Cc1ccc(-c2ncccc2CNS(=O)(=O)c2ccc(Br)s2)cc1 +522126,Cc1ccc(-c2c(CNS(=O)(=O)c3ccc(Br)s3)cccn2)cc1,422.98311,[M+H]+,20.0,test,Cc1ccc(-c2ncccc2CNS(=O)(=O)c2ccc(Br)s2)cc1 +522127,Cc1ccc(-c2c(CNS(=O)(=O)c3ccc(Br)s3)cccn2)cc1,422.98311,[M+H]+,20.0,test,Cc1ccc(-c2ncccc2CNS(=O)(=O)c2ccc(Br)s2)cc1 +522128,Cc1ccc(-c2c(CNS(=O)(=O)c3ccc(Br)s3)cccn2)cc1,422.98311,[M+H]+,60.0,test,Cc1ccc(-c2ncccc2CNS(=O)(=O)c2ccc(Br)s2)cc1 +522129,Cc1ccc(-c2c(CNS(=O)(=O)c3ccc(Br)s3)cccn2)cc1,422.98311,[M+H]+,20.0,test,Cc1ccc(-c2ncccc2CNS(=O)(=O)c2ccc(Br)s2)cc1 +522130,Cc1ccc(-c2c(CNS(=O)(=O)c3ccc(Br)s3)cccn2)cc1,422.98311,[M+H]+,45.0,test,Cc1ccc(-c2ncccc2CNS(=O)(=O)c2ccc(Br)s2)cc1 +522131,O=C1CCc2c(ccc(S(=O)(=O)NC(=O)Cc3ccc(Br)cc3)c2)N1,420.98631,[M-H]-,20.0,test,O=C1CCc2cc(S(=O)(=O)NC(=O)Cc3ccc(Br)cc3)ccc2N1 +522132,O=C1CCc2c(ccc(S(=O)(=O)NC(=O)Cc3ccc(Br)cc3)c2)N1,420.98631,[M-H]-,20.0,test,O=C1CCc2cc(S(=O)(=O)NC(=O)Cc3ccc(Br)cc3)ccc2N1 +522133,O=C1CCc2c(ccc(S(=O)(=O)NC(=O)Cc3ccc(Br)cc3)c2)N1,420.98631,[M-H]-,60.0,test,O=C1CCc2cc(S(=O)(=O)NC(=O)Cc3ccc(Br)cc3)ccc2N1 +522134,O=C1CCc2c(ccc(S(=O)(=O)NC(=O)Cc3ccc(Br)cc3)c2)N1,420.98631,[M-H]-,20.0,test,O=C1CCc2cc(S(=O)(=O)NC(=O)Cc3ccc(Br)cc3)ccc2N1 +522135,O=C1CCc2c(ccc(S(=O)(=O)NC(=O)Cc3ccc(Br)cc3)c2)N1,420.98631,[M-H]-,45.0,test,O=C1CCc2cc(S(=O)(=O)NC(=O)Cc3ccc(Br)cc3)ccc2N1 +522136,O=C(O)[C@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(Br)cc1,420.98631,[M-H]-,20.0,test,O=C(O)[C@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(Br)cc1 +522137,O=C(O)[C@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(Br)cc1,420.98631,[M-H]-,20.0,test,O=C(O)[C@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(Br)cc1 +522138,O=C(O)[C@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(Br)cc1,420.98631,[M-H]-,60.0,test,O=C(O)[C@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(Br)cc1 +522139,O=C(O)[C@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(Br)cc1,420.98631,[M-H]-,30.0,test,O=C(O)[C@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(Br)cc1 +522140,O=C(O)[C@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(Br)cc1,420.98631,[M-H]-,20.0,test,O=C(O)[C@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(Br)cc1 +522141,O=C(O)[C@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(Br)cc1,423.00087,[M+H]+,30.0,test,O=C(O)[C@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(Br)cc1 +522142,O=C(O)[C@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(Br)cc1,423.00087,[M+H]+,60.0,test,O=C(O)[C@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(Br)cc1 +522143,O=C(O)[C@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(Br)cc1,423.00087,[M+H]+,20.0,test,O=C(O)[C@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(Br)cc1 +522144,O=C(O)[C@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(Br)cc1,423.00087,[M+H]+,30.0,test,O=C(O)[C@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(Br)cc1 +522145,O=C(Nc1cccc(Cl)c1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1,417.05023,[M-H]-,20.0,test,O=C(Nc1cccc(Cl)c1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 +522146,O=C(Nc1cccc(Cl)c1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1,417.05023,[M-H]-,20.0,test,O=C(Nc1cccc(Cl)c1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 +522147,O=C(Nc1cccc(Cl)c1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1,417.05023,[M-H]-,60.0,test,O=C(Nc1cccc(Cl)c1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 +522148,O=C(Nc1cccc(Cl)c1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1,417.05023,[M-H]-,30.0,test,O=C(Nc1cccc(Cl)c1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 +522149,O=C(Nc1cccc(Cl)c1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1,417.05023,[M-H]-,20.0,test,O=C(Nc1cccc(Cl)c1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 +522150,O=C(Nc1cccc(Cl)c1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1,417.05023,[M-H]-,30.0,test,O=C(Nc1cccc(Cl)c1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 +522151,O=C(Nc1cccc(Cl)c1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1,417.05023,[M-H]-,20.0,test,O=C(Nc1cccc(Cl)c1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 +522152,O=C(Nc1cccc(Cl)c1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1,417.05023,[M-H]-,60.0,test,O=C(Nc1cccc(Cl)c1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 +522153,O=C(Nc1cccc(Cl)c1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1,453.0269,[M+Cl]-,20.0,test,O=C(Nc1cccc(Cl)c1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 +522154,O=C(Nc1cccc(Cl)c1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1,453.0269,[M+Cl]-,20.0,test,O=C(Nc1cccc(Cl)c1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 +522155,O=C(Nc1cccc(Cl)c1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1,453.0269,[M+Cl]-,60.0,test,O=C(Nc1cccc(Cl)c1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 +522156,O=C(Nc1cccc(Cl)c1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1,453.0269,[M+Cl]-,15.0,test,O=C(Nc1cccc(Cl)c1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 +522157,O=C(Nc1cccc(Cl)c1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1,453.0269,[M+Cl]-,20.0,test,O=C(Nc1cccc(Cl)c1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 +522158,O=C(Nc1cccc(Cl)c1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1,463.0557,[M+FA]-,20.0,test,O=C(Nc1cccc(Cl)c1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 +522159,O=C(Nc1cccc(Cl)c1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1,463.0557,[M+FA]-,20.0,test,O=C(Nc1cccc(Cl)c1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 +522160,O=C(Nc1cccc(Cl)c1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1,463.0557,[M+FA]-,60.0,test,O=C(Nc1cccc(Cl)c1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 +522161,O=C(Nc1cccc(Cl)c1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1,463.0557,[M+FA]-,15.0,test,O=C(Nc1cccc(Cl)c1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 +522162,O=C(Nc1cccc(Cl)c1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1,463.0557,[M+FA]-,20.0,test,O=C(Nc1cccc(Cl)c1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 +522163,Cc1cc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)ncc1,357.05823,[M-H]-,20.0,test,Cc1ccnc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)c1 +522164,Cc1cc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)ncc1,357.05823,[M-H]-,20.0,test,Cc1ccnc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)c1 +522165,Cc1cc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)ncc1,357.05823,[M-H]-,60.0,test,Cc1ccnc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)c1 +522166,Cc1cc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)ncc1,357.05823,[M-H]-,30.0,test,Cc1ccnc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)c1 +522167,Cc1cc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)ncc1,357.05823,[M-H]-,20.0,test,Cc1ccnc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)c1 +522168,Cc1cc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)ncc1,359.07279,[M+H]+,20.0,test,Cc1ccnc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)c1 +522169,Cc1cc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)ncc1,359.07279,[M+H]+,20.0,test,Cc1ccnc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)c1 +522170,Cc1cc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)ncc1,359.07279,[M+H]+,60.0,test,Cc1ccnc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)c1 +522171,Cc1cc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)ncc1,359.07279,[M+H]+,20.0,test,Cc1ccnc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)c1 +522172,Cc1cc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)ncc1,359.07279,[M+H]+,45.0,test,Cc1ccnc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)c1 +522173,Cc1cc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)ncc1,359.07279,[M+H]+,60.0,test,Cc1ccnc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)c1 +522174,Cc1cc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)ncc1,359.07279,[M+H]+,20.0,test,Cc1ccnc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)c1 +522175,Cc1cc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)ncc1,359.07279,[M+H]+,45.0,test,Cc1ccnc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)c1 +522176,O=C(NCCSc1ccccc1)c1c(Cl)ccc(-n2cnnc2)c1,357.05823,[M-H]-,20.0,test,O=C(NCCSc1ccccc1)c1cc(-n2cnnc2)ccc1Cl +522177,O=C(NCCSc1ccccc1)c1c(Cl)ccc(-n2cnnc2)c1,357.05823,[M-H]-,20.0,test,O=C(NCCSc1ccccc1)c1cc(-n2cnnc2)ccc1Cl +522178,O=C(NCCSc1ccccc1)c1c(Cl)ccc(-n2cnnc2)c1,357.05823,[M-H]-,60.0,test,O=C(NCCSc1ccccc1)c1cc(-n2cnnc2)ccc1Cl +522179,O=C(NCCSc1ccccc1)c1c(Cl)ccc(-n2cnnc2)c1,357.05823,[M-H]-,15.0,test,O=C(NCCSc1ccccc1)c1cc(-n2cnnc2)ccc1Cl +522180,O=C(NCCSc1ccccc1)c1c(Cl)ccc(-n2cnnc2)c1,357.05823,[M-H]-,20.0,test,O=C(NCCSc1ccccc1)c1cc(-n2cnnc2)ccc1Cl +522181,O=C(NCCSc1ccccc1)c1c(Cl)ccc(-n2cnnc2)c1,403.06371,[M+FA]-,20.0,test,O=C(NCCSc1ccccc1)c1cc(-n2cnnc2)ccc1Cl +522182,O=C(NCCSc1ccccc1)c1c(Cl)ccc(-n2cnnc2)c1,403.06371,[M+FA]-,20.0,test,O=C(NCCSc1ccccc1)c1cc(-n2cnnc2)ccc1Cl +522183,O=C(NCCSc1ccccc1)c1c(Cl)ccc(-n2cnnc2)c1,403.06371,[M+FA]-,60.0,test,O=C(NCCSc1ccccc1)c1cc(-n2cnnc2)ccc1Cl +522184,O=C(NCCSc1ccccc1)c1c(Cl)ccc(-n2cnnc2)c1,403.06371,[M+FA]-,15.0,test,O=C(NCCSc1ccccc1)c1cc(-n2cnnc2)ccc1Cl +522185,O=C(NCCSc1ccccc1)c1c(Cl)ccc(-n2cnnc2)c1,403.06371,[M+FA]-,20.0,test,O=C(NCCSc1ccccc1)c1cc(-n2cnnc2)ccc1Cl +522186,O=C(NCCSc1ccccc1)c1c(Cl)ccc(-n2cnnc2)c1,359.07279,[M+H]+,20.0,test,O=C(NCCSc1ccccc1)c1cc(-n2cnnc2)ccc1Cl +522187,O=C(NCCSc1ccccc1)c1c(Cl)ccc(-n2cnnc2)c1,359.07279,[M+H]+,20.0,test,O=C(NCCSc1ccccc1)c1cc(-n2cnnc2)ccc1Cl +522188,O=C(NCCSc1ccccc1)c1c(Cl)ccc(-n2cnnc2)c1,359.07279,[M+H]+,60.0,test,O=C(NCCSc1ccccc1)c1cc(-n2cnnc2)ccc1Cl +522189,O=C(NCCSc1ccccc1)c1c(Cl)ccc(-n2cnnc2)c1,359.07279,[M+H]+,20.0,test,O=C(NCCSc1ccccc1)c1cc(-n2cnnc2)ccc1Cl +522190,O=C(NCCSc1ccccc1)c1c(Cl)ccc(-n2cnnc2)c1,359.07279,[M+H]+,45.0,test,O=C(NCCSc1ccccc1)c1cc(-n2cnnc2)ccc1Cl +522191,O=C(NCCSc1ccccc1)c1c(Cl)ccc(-n2cnnc2)c1,359.07279,[M+H]+,60.0,test,O=C(NCCSc1ccccc1)c1cc(-n2cnnc2)ccc1Cl +522192,O=C(NCCSc1ccccc1)c1c(Cl)ccc(-n2cnnc2)c1,359.07279,[M+H]+,20.0,test,O=C(NCCSc1ccccc1)c1cc(-n2cnnc2)ccc1Cl +522193,O=C(NCCSc1ccccc1)c1c(Cl)ccc(-n2cnnc2)c1,359.07279,[M+H]+,45.0,test,O=C(NCCSc1ccccc1)c1cc(-n2cnnc2)ccc1Cl +522194,Cc1ccccc1NC(=O)CSc1n[nH]c(-c2ccc(Cl)cc2)n1,357.05823,[M-H]-,20.0,test,Cc1ccccc1NC(=O)CSc1n[nH]c(-c2ccc(Cl)cc2)n1 +522195,Cc1ccccc1NC(=O)CSc1n[nH]c(-c2ccc(Cl)cc2)n1,357.05823,[M-H]-,20.0,test,Cc1ccccc1NC(=O)CSc1n[nH]c(-c2ccc(Cl)cc2)n1 +522196,Cc1ccccc1NC(=O)CSc1n[nH]c(-c2ccc(Cl)cc2)n1,357.05823,[M-H]-,45.0,test,Cc1ccccc1NC(=O)CSc1n[nH]c(-c2ccc(Cl)cc2)n1 +522197,Cc1ccccc1NC(=O)CSc1n[nH]c(-c2ccc(Cl)cc2)n1,357.05823,[M-H]-,60.0,test,Cc1ccccc1NC(=O)CSc1n[nH]c(-c2ccc(Cl)cc2)n1 +522198,Cc1ccccc1NC(=O)CSc1n[nH]c(-c2ccc(Cl)cc2)n1,357.05823,[M-H]-,20.0,test,Cc1ccccc1NC(=O)CSc1n[nH]c(-c2ccc(Cl)cc2)n1 +522199,Cc1ccccc1NC(=O)CSc1n[nH]c(-c2ccc(Cl)cc2)n1,357.05823,[M-H]-,45.0,test,Cc1ccccc1NC(=O)CSc1n[nH]c(-c2ccc(Cl)cc2)n1 +522200,Cc1ccccc1NC(=O)CSc1n[nH]c(-c2ccc(Cl)cc2)n1,357.05823,[M-H]-,20.0,test,Cc1ccccc1NC(=O)CSc1n[nH]c(-c2ccc(Cl)cc2)n1 +522201,Cc1ccccc1NC(=O)CSc1n[nH]c(-c2ccc(Cl)cc2)n1,357.05823,[M-H]-,60.0,test,Cc1ccccc1NC(=O)CSc1n[nH]c(-c2ccc(Cl)cc2)n1 +522202,Cc1ccccc1NC(=O)CSc1n[nH]c(-c2ccc(Cl)cc2)n1,359.07279,[M+H]+,20.0,test,Cc1ccccc1NC(=O)CSc1n[nH]c(-c2ccc(Cl)cc2)n1 +522203,Cc1ccccc1NC(=O)CSc1n[nH]c(-c2ccc(Cl)cc2)n1,359.07279,[M+H]+,20.0,test,Cc1ccccc1NC(=O)CSc1n[nH]c(-c2ccc(Cl)cc2)n1 +522204,Cc1ccccc1NC(=O)CSc1n[nH]c(-c2ccc(Cl)cc2)n1,359.07279,[M+H]+,60.0,test,Cc1ccccc1NC(=O)CSc1n[nH]c(-c2ccc(Cl)cc2)n1 +522205,Cc1ccccc1NC(=O)CSc1n[nH]c(-c2ccc(Cl)cc2)n1,359.07279,[M+H]+,30.0,test,Cc1ccccc1NC(=O)CSc1n[nH]c(-c2ccc(Cl)cc2)n1 +522206,Cc1ccccc1NC(=O)CSc1n[nH]c(-c2ccc(Cl)cc2)n1,359.07279,[M+H]+,20.0,test,Cc1ccccc1NC(=O)CSc1n[nH]c(-c2ccc(Cl)cc2)n1 +522207,CC(c1c(F)ccc(F)c1)N(C)S(=O)(=O)c1cc2c(cc1)[nH]c(=O)[nH]c2=O,394.06786,[M-H]-,20.0,test,CC(c1cc(F)ccc1F)N(C)S(=O)(=O)c1ccc2[nH]c(=O)[nH]c(=O)c2c1 +522208,CC(c1c(F)ccc(F)c1)N(C)S(=O)(=O)c1cc2c(cc1)[nH]c(=O)[nH]c2=O,394.06786,[M-H]-,20.0,test,CC(c1cc(F)ccc1F)N(C)S(=O)(=O)c1ccc2[nH]c(=O)[nH]c(=O)c2c1 +522209,CC(c1c(F)ccc(F)c1)N(C)S(=O)(=O)c1cc2c(cc1)[nH]c(=O)[nH]c2=O,394.06786,[M-H]-,60.0,test,CC(c1cc(F)ccc1F)N(C)S(=O)(=O)c1ccc2[nH]c(=O)[nH]c(=O)c2c1 +522210,CC(c1c(F)ccc(F)c1)N(C)S(=O)(=O)c1cc2c(cc1)[nH]c(=O)[nH]c2=O,394.06786,[M-H]-,20.0,test,CC(c1cc(F)ccc1F)N(C)S(=O)(=O)c1ccc2[nH]c(=O)[nH]c(=O)c2c1 +522211,CC(c1c(F)ccc(F)c1)N(C)S(=O)(=O)c1cc2c(cc1)[nH]c(=O)[nH]c2=O,394.06786,[M-H]-,45.0,test,CC(c1cc(F)ccc1F)N(C)S(=O)(=O)c1ccc2[nH]c(=O)[nH]c(=O)c2c1 +522212,CC(c1c(F)ccc(F)c1)N(C)S(=O)(=O)c1cc2c(cc1)[nH]c(=O)[nH]c2=O,394.06786,[M-H]-,60.0,test,CC(c1cc(F)ccc1F)N(C)S(=O)(=O)c1ccc2[nH]c(=O)[nH]c(=O)c2c1 +522213,CC(c1c(F)ccc(F)c1)N(C)S(=O)(=O)c1cc2c(cc1)[nH]c(=O)[nH]c2=O,394.06786,[M-H]-,20.0,test,CC(c1cc(F)ccc1F)N(C)S(=O)(=O)c1ccc2[nH]c(=O)[nH]c(=O)c2c1 +522214,CC(c1c(F)ccc(F)c1)N(C)S(=O)(=O)c1cc2c(cc1)[nH]c(=O)[nH]c2=O,394.06786,[M-H]-,45.0,test,CC(c1cc(F)ccc1F)N(C)S(=O)(=O)c1ccc2[nH]c(=O)[nH]c(=O)c2c1 +522215,O=c1[nH]c(C2CCOCC2)nc2c1sc(-c1ccc(F)cc1)c2,329.07655,[M-H]-,20.0,test,O=c1[nH]c(C2CCOCC2)nc2cc(-c3ccc(F)cc3)sc12 +522216,O=c1[nH]c(C2CCOCC2)nc2c1sc(-c1ccc(F)cc1)c2,329.07655,[M-H]-,20.0,test,O=c1[nH]c(C2CCOCC2)nc2cc(-c3ccc(F)cc3)sc12 +522217,O=c1[nH]c(C2CCOCC2)nc2c1sc(-c1ccc(F)cc1)c2,329.07655,[M-H]-,60.0,test,O=c1[nH]c(C2CCOCC2)nc2cc(-c3ccc(F)cc3)sc12 +522218,O=c1[nH]c(C2CCOCC2)nc2c1sc(-c1ccc(F)cc1)c2,329.07655,[M-H]-,20.0,test,O=c1[nH]c(C2CCOCC2)nc2cc(-c3ccc(F)cc3)sc12 +522219,O=c1[nH]c(C2CCOCC2)nc2c1sc(-c1ccc(F)cc1)c2,329.07655,[M-H]-,60.0,test,O=c1[nH]c(C2CCOCC2)nc2cc(-c3ccc(F)cc3)sc12 +522220,O=c1[nH]c(C2CCOCC2)nc2c1sc(-c1ccc(F)cc1)c2,331.0911,[M+H]+,20.0,test,O=c1[nH]c(C2CCOCC2)nc2cc(-c3ccc(F)cc3)sc12 +522221,O=c1[nH]c(C2CCOCC2)nc2c1sc(-c1ccc(F)cc1)c2,331.0911,[M+H]+,20.0,test,O=c1[nH]c(C2CCOCC2)nc2cc(-c3ccc(F)cc3)sc12 +522222,O=c1[nH]c(C2CCOCC2)nc2c1sc(-c1ccc(F)cc1)c2,331.0911,[M+H]+,60.0,test,O=c1[nH]c(C2CCOCC2)nc2cc(-c3ccc(F)cc3)sc12 +522223,O=c1[nH]c(C2CCOCC2)nc2c1sc(-c1ccc(F)cc1)c2,331.0911,[M+H]+,20.0,test,O=c1[nH]c(C2CCOCC2)nc2cc(-c3ccc(F)cc3)sc12 +522224,O=c1[nH]c(C2CCOCC2)nc2c1sc(-c1ccc(F)cc1)c2,331.0911,[M+H]+,45.0,test,O=c1[nH]c(C2CCOCC2)nc2cc(-c3ccc(F)cc3)sc12 +522225,O=C(NCC(CO)c1ccc(F)cc1)c1nsc2ccccc12,331.0911,[M+H]+,15.0,test,O=C(NCC(CO)c1ccc(F)cc1)c1nsc2ccccc12 +522226,O=C(NCC(CO)c1ccc(F)cc1)c1nsc2ccccc12,331.0911,[M+H]+,15.0,test,O=C(NCC(CO)c1ccc(F)cc1)c1nsc2ccccc12 +522227,O=C(NCC(CO)c1ccc(F)cc1)c1nsc2ccccc12,331.0911,[M+H]+,20.0,test,O=C(NCC(CO)c1ccc(F)cc1)c1nsc2ccccc12 +522228,O=C(NCC(CO)c1ccc(F)cc1)c1nsc2ccccc12,331.0911,[M+H]+,60.0,test,O=C(NCC(CO)c1ccc(F)cc1)c1nsc2ccccc12 +522229,O=C(NCC(CO)c1ccc(F)cc1)c1nsc2ccccc12,331.0911,[M+H]+,15.0,test,O=C(NCC(CO)c1ccc(F)cc1)c1nsc2ccccc12 +522230,Cc1[nH]c2ccccc2c1SCC(=O)Nc1ccc(F)cc1,313.08164,[M-H]-,20.0,test,Cc1[nH]c2ccccc2c1SCC(=O)Nc1ccc(F)cc1 +522231,Cc1[nH]c2ccccc2c1SCC(=O)Nc1ccc(F)cc1,313.08164,[M-H]-,20.0,test,Cc1[nH]c2ccccc2c1SCC(=O)Nc1ccc(F)cc1 +522232,Cc1[nH]c2ccccc2c1SCC(=O)Nc1ccc(F)cc1,313.08164,[M-H]-,60.0,test,Cc1[nH]c2ccccc2c1SCC(=O)Nc1ccc(F)cc1 +522233,Cc1[nH]c2ccccc2c1SCC(=O)Nc1ccc(F)cc1,313.08164,[M-H]-,30.0,test,Cc1[nH]c2ccccc2c1SCC(=O)Nc1ccc(F)cc1 +522234,Cc1[nH]c2ccccc2c1SCC(=O)Nc1ccc(F)cc1,313.08164,[M-H]-,20.0,test,Cc1[nH]c2ccccc2c1SCC(=O)Nc1ccc(F)cc1 +522235,Cc1[nH]c2ccccc2c1SCC(=O)Nc1ccc(F)cc1,313.08164,[M-H]-,30.0,test,Cc1[nH]c2ccccc2c1SCC(=O)Nc1ccc(F)cc1 +522236,Cc1[nH]c2ccccc2c1SCC(=O)Nc1ccc(F)cc1,313.08164,[M-H]-,20.0,test,Cc1[nH]c2ccccc2c1SCC(=O)Nc1ccc(F)cc1 +522237,Cc1[nH]c2ccccc2c1SCC(=O)Nc1ccc(F)cc1,313.08164,[M-H]-,60.0,test,Cc1[nH]c2ccccc2c1SCC(=O)Nc1ccc(F)cc1 +522238,Cc1[nH]c2ccccc2c1SCC(=O)Nc1ccc(F)cc1,349.05831,[M+Cl]-,20.0,test,Cc1[nH]c2ccccc2c1SCC(=O)Nc1ccc(F)cc1 +522239,Cc1[nH]c2ccccc2c1SCC(=O)Nc1ccc(F)cc1,349.05831,[M+Cl]-,20.0,test,Cc1[nH]c2ccccc2c1SCC(=O)Nc1ccc(F)cc1 +522240,Cc1[nH]c2ccccc2c1SCC(=O)Nc1ccc(F)cc1,349.05831,[M+Cl]-,60.0,test,Cc1[nH]c2ccccc2c1SCC(=O)Nc1ccc(F)cc1 +522241,Cc1[nH]c2ccccc2c1SCC(=O)Nc1ccc(F)cc1,349.05831,[M+Cl]-,15.0,test,Cc1[nH]c2ccccc2c1SCC(=O)Nc1ccc(F)cc1 +522242,Cc1[nH]c2ccccc2c1SCC(=O)Nc1ccc(F)cc1,349.05831,[M+Cl]-,20.0,test,Cc1[nH]c2ccccc2c1SCC(=O)Nc1ccc(F)cc1 +522243,Fc1ccccc1COc1ccccc1CNc1nccs1,315.09619,[M+H]+,20.0,test,Fc1ccccc1COc1ccccc1CNc1nccs1 +522244,Fc1ccccc1COc1ccccc1CNc1nccs1,315.09619,[M+H]+,20.0,test,Fc1ccccc1COc1ccccc1CNc1nccs1 +522245,Fc1ccccc1COc1ccccc1CNc1nccs1,315.09619,[M+H]+,60.0,test,Fc1ccccc1COc1ccccc1CNc1nccs1 +522246,Fc1ccccc1COc1ccccc1CNc1nccs1,315.09619,[M+H]+,30.0,test,Fc1ccccc1COc1ccccc1CNc1nccs1 +522247,Fc1ccccc1COc1ccccc1CNc1nccs1,315.09619,[M+H]+,20.0,test,Fc1ccccc1COc1ccccc1CNc1nccs1 +522248,O=c1c2c3c(sc2ncn1Cc1ccc(F)cc1)CCCC3,315.09619,[M+H]+,20.0,test,O=c1c2c3c(sc2ncn1Cc1ccc(F)cc1)CCCC3 +522249,O=c1c2c3c(sc2ncn1Cc1ccc(F)cc1)CCCC3,315.09619,[M+H]+,20.0,test,O=c1c2c3c(sc2ncn1Cc1ccc(F)cc1)CCCC3 +522250,O=c1c2c3c(sc2ncn1Cc1ccc(F)cc1)CCCC3,315.09619,[M+H]+,60.0,test,O=c1c2c3c(sc2ncn1Cc1ccc(F)cc1)CCCC3 +522251,O=c1c2c3c(sc2ncn1Cc1ccc(F)cc1)CCCC3,315.09619,[M+H]+,30.0,test,O=c1c2c3c(sc2ncn1Cc1ccc(F)cc1)CCCC3 +522252,O=c1c2c3c(sc2ncn1Cc1ccc(F)cc1)CCCC3,315.09619,[M+H]+,20.0,test,O=c1c2c3c(sc2ncn1Cc1ccc(F)cc1)CCCC3 +522253,O=c1c2c3c(sc2ncn1Cc1ccc(F)cc1)CCCC3,315.09619,[M+H]+,45.0,test,O=c1c2c3c(sc2ncn1Cc1ccc(F)cc1)CCCC3 +522254,O=c1c2c3c(sc2ncn1Cc1ccc(F)cc1)CCCC3,315.09619,[M+H]+,60.0,test,O=c1c2c3c(sc2ncn1Cc1ccc(F)cc1)CCCC3 +522255,O=c1c2c3c(sc2ncn1Cc1ccc(F)cc1)CCCC3,315.09619,[M+H]+,20.0,test,O=c1c2c3c(sc2ncn1Cc1ccc(F)cc1)CCCC3 +522256,Cc1[nH]c2ccccc2c1SCC(=O)Nc1ccc(F)cc1,315.09619,[M+H]+,20.0,test,Cc1[nH]c2ccccc2c1SCC(=O)Nc1ccc(F)cc1 +522257,Cc1[nH]c2ccccc2c1SCC(=O)Nc1ccc(F)cc1,315.09619,[M+H]+,20.0,test,Cc1[nH]c2ccccc2c1SCC(=O)Nc1ccc(F)cc1 +522258,Cc1[nH]c2ccccc2c1SCC(=O)Nc1ccc(F)cc1,315.09619,[M+H]+,60.0,test,Cc1[nH]c2ccccc2c1SCC(=O)Nc1ccc(F)cc1 +522259,Cc1[nH]c2ccccc2c1SCC(=O)Nc1ccc(F)cc1,315.09619,[M+H]+,15.0,test,Cc1[nH]c2ccccc2c1SCC(=O)Nc1ccc(F)cc1 +522260,Cc1[nH]c2ccccc2c1SCC(=O)Nc1ccc(F)cc1,315.09619,[M+H]+,20.0,test,Cc1[nH]c2ccccc2c1SCC(=O)Nc1ccc(F)cc1 +522261,COc1ccc(-n2nnc(C(=O)Nc3ccccc3F)c2C)cc1,327.12518,[M+H]+,20.0,test,COc1ccc(-n2nnc(C(=O)Nc3ccccc3F)c2C)cc1 +522262,COc1ccc(-n2nnc(C(=O)Nc3ccccc3F)c2C)cc1,327.12518,[M+H]+,20.0,test,COc1ccc(-n2nnc(C(=O)Nc3ccccc3F)c2C)cc1 +522263,COc1ccc(-n2nnc(C(=O)Nc3ccccc3F)c2C)cc1,327.12518,[M+H]+,60.0,test,COc1ccc(-n2nnc(C(=O)Nc3ccccc3F)c2C)cc1 +522264,COc1ccc(-n2nnc(C(=O)Nc3ccccc3F)c2C)cc1,327.12518,[M+H]+,15.0,test,COc1ccc(-n2nnc(C(=O)Nc3ccccc3F)c2C)cc1 +522265,COc1ccc(-n2nnc(C(=O)Nc3ccccc3F)c2C)cc1,327.12518,[M+H]+,20.0,test,COc1ccc(-n2nnc(C(=O)Nc3ccccc3F)c2C)cc1 +522266,O=C(Cc1ccccc1F)NCC(=O)Nc1nc2ccccc2[nH]1,325.11063,[M-H]-,20.0,test,O=C(Cc1ccccc1F)NCC(=O)Nc1nc2ccccc2[nH]1 +522267,O=C(Cc1ccccc1F)NCC(=O)Nc1nc2ccccc2[nH]1,325.11063,[M-H]-,20.0,test,O=C(Cc1ccccc1F)NCC(=O)Nc1nc2ccccc2[nH]1 +522268,O=C(Cc1ccccc1F)NCC(=O)Nc1nc2ccccc2[nH]1,325.11063,[M-H]-,60.0,test,O=C(Cc1ccccc1F)NCC(=O)Nc1nc2ccccc2[nH]1 +522269,O=C(Cc1ccccc1F)NCC(=O)Nc1nc2ccccc2[nH]1,325.11063,[M-H]-,30.0,test,O=C(Cc1ccccc1F)NCC(=O)Nc1nc2ccccc2[nH]1 +522270,O=C(Cc1ccccc1F)NCC(=O)Nc1nc2ccccc2[nH]1,325.11063,[M-H]-,20.0,test,O=C(Cc1ccccc1F)NCC(=O)Nc1nc2ccccc2[nH]1 +522271,O=C(Cc1ccccc1F)NCC(=O)Nc1nc2ccccc2[nH]1,325.11063,[M-H]-,30.0,test,O=C(Cc1ccccc1F)NCC(=O)Nc1nc2ccccc2[nH]1 +522272,O=C(Cc1ccccc1F)NCC(=O)Nc1nc2ccccc2[nH]1,325.11063,[M-H]-,20.0,test,O=C(Cc1ccccc1F)NCC(=O)Nc1nc2ccccc2[nH]1 +522273,O=C(Cc1ccccc1F)NCC(=O)Nc1nc2ccccc2[nH]1,325.11063,[M-H]-,60.0,test,O=C(Cc1ccccc1F)NCC(=O)Nc1nc2ccccc2[nH]1 +522274,O=C(Cc1ccccc1F)N1CCc2c(nc3cc[nH]n3c2=O)C1,325.11063,[M-H]-,20.0,test,O=C(Cc1ccccc1F)N1CCc2c(nc3cc[nH]n3c2=O)C1 +522275,O=C(Cc1ccccc1F)N1CCc2c(nc3cc[nH]n3c2=O)C1,325.11063,[M-H]-,20.0,test,O=C(Cc1ccccc1F)N1CCc2c(nc3cc[nH]n3c2=O)C1 +522276,O=C(Cc1ccccc1F)N1CCc2c(nc3cc[nH]n3c2=O)C1,325.11063,[M-H]-,45.0,test,O=C(Cc1ccccc1F)N1CCc2c(nc3cc[nH]n3c2=O)C1 +522277,O=C(Cc1ccccc1F)N1CCc2c(nc3cc[nH]n3c2=O)C1,325.11063,[M-H]-,60.0,test,O=C(Cc1ccccc1F)N1CCc2c(nc3cc[nH]n3c2=O)C1 +522278,O=C(Cc1ccccc1F)N1CCc2c(nc3cc[nH]n3c2=O)C1,325.11063,[M-H]-,20.0,test,O=C(Cc1ccccc1F)N1CCc2c(nc3cc[nH]n3c2=O)C1 +522279,O=C(Cc1ccccc1F)NCC(=O)Nc1nc2ccccc2[nH]1,327.12518,[M+H]+,20.0,test,O=C(Cc1ccccc1F)NCC(=O)Nc1nc2ccccc2[nH]1 +522280,O=C(Cc1ccccc1F)NCC(=O)Nc1nc2ccccc2[nH]1,327.12518,[M+H]+,20.0,test,O=C(Cc1ccccc1F)NCC(=O)Nc1nc2ccccc2[nH]1 +522281,O=C(Cc1ccccc1F)NCC(=O)Nc1nc2ccccc2[nH]1,327.12518,[M+H]+,60.0,test,O=C(Cc1ccccc1F)NCC(=O)Nc1nc2ccccc2[nH]1 +522282,O=C(Cc1ccccc1F)NCC(=O)Nc1nc2ccccc2[nH]1,327.12518,[M+H]+,30.0,test,O=C(Cc1ccccc1F)NCC(=O)Nc1nc2ccccc2[nH]1 +522283,O=C(Cc1ccccc1F)NCC(=O)Nc1nc2ccccc2[nH]1,327.12518,[M+H]+,20.0,test,O=C(Cc1ccccc1F)NCC(=O)Nc1nc2ccccc2[nH]1 +522284,O=C(Cc1ccccc1F)NCC(=O)Nc1nc2ccccc2[nH]1,327.12518,[M+H]+,30.0,test,O=C(Cc1ccccc1F)NCC(=O)Nc1nc2ccccc2[nH]1 +522285,O=C(Cc1ccccc1F)NCC(=O)Nc1nc2ccccc2[nH]1,327.12518,[M+H]+,20.0,test,O=C(Cc1ccccc1F)NCC(=O)Nc1nc2ccccc2[nH]1 +522286,O=C(Cc1ccccc1F)NCC(=O)Nc1nc2ccccc2[nH]1,327.12518,[M+H]+,60.0,test,O=C(Cc1ccccc1F)NCC(=O)Nc1nc2ccccc2[nH]1 +522287,N#Cc1cccc(C(=O)N2CCCC(Oc3ncc(F)cn3)C2)c1,327.12518,[M+H]+,20.0,test,N#Cc1cccc(C(=O)N2CCCC(Oc3ncc(F)cn3)C2)c1 +522288,N#Cc1cccc(C(=O)N2CCCC(Oc3ncc(F)cn3)C2)c1,327.12518,[M+H]+,20.0,test,N#Cc1cccc(C(=O)N2CCCC(Oc3ncc(F)cn3)C2)c1 +522289,N#Cc1cccc(C(=O)N2CCCC(Oc3ncc(F)cn3)C2)c1,327.12518,[M+H]+,60.0,test,N#Cc1cccc(C(=O)N2CCCC(Oc3ncc(F)cn3)C2)c1 +522290,N#Cc1cccc(C(=O)N2CCCC(Oc3ncc(F)cn3)C2)c1,327.12518,[M+H]+,15.0,test,N#Cc1cccc(C(=O)N2CCCC(Oc3ncc(F)cn3)C2)c1 +522291,N#Cc1cccc(C(=O)N2CCCC(Oc3ncc(F)cn3)C2)c1,327.12518,[M+H]+,20.0,test,N#Cc1cccc(C(=O)N2CCCC(Oc3ncc(F)cn3)C2)c1 +522292,O=C(Cn1cccc1)N1CCc2nc3ccc(F)cn3c(=O)c2C1,327.12518,[M+H]+,20.0,test,O=C(Cn1cccc1)N1CCc2nc3ccc(F)cn3c(=O)c2C1 +522293,O=C(Cn1cccc1)N1CCc2nc3ccc(F)cn3c(=O)c2C1,327.12518,[M+H]+,20.0,test,O=C(Cn1cccc1)N1CCc2nc3ccc(F)cn3c(=O)c2C1 +522294,O=C(Cn1cccc1)N1CCc2nc3ccc(F)cn3c(=O)c2C1,327.12518,[M+H]+,60.0,test,O=C(Cn1cccc1)N1CCc2nc3ccc(F)cn3c(=O)c2C1 +522295,O=C(Cn1cccc1)N1CCc2nc3ccc(F)cn3c(=O)c2C1,327.12518,[M+H]+,30.0,test,O=C(Cn1cccc1)N1CCc2nc3ccc(F)cn3c(=O)c2C1 +522296,O=C(Cn1cccc1)N1CCc2nc3ccc(F)cn3c(=O)c2C1,327.12518,[M+H]+,20.0,test,O=C(Cn1cccc1)N1CCc2nc3ccc(F)cn3c(=O)c2C1 +522297,O=C(Cn1cccc1)N1CCc2nc3ccc(F)cn3c(=O)c2C1,327.12518,[M+H]+,60.0,test,O=C(Cn1cccc1)N1CCc2nc3ccc(F)cn3c(=O)c2C1 +522298,O=C(Cn1cccc1)N1CCc2nc3ccc(F)cn3c(=O)c2C1,327.12518,[M+H]+,30.0,test,O=C(Cn1cccc1)N1CCc2nc3ccc(F)cn3c(=O)c2C1 +522299,O=C(Cn1cccc1)N1CCc2nc3ccc(F)cn3c(=O)c2C1,327.12518,[M+H]+,20.0,test,O=C(Cn1cccc1)N1CCc2nc3ccc(F)cn3c(=O)c2C1 +522300,Cc1ccc(CC(=O)Nc2cc(-n3ccc(C(=O)O)n3)ccc2)o1,324.09898,[M-H]-,20.0,test,Cc1ccc(CC(=O)Nc2cccc(-n3ccc(C(=O)O)n3)c2)o1 +522301,Cc1ccc(CC(=O)Nc2cc(-n3ccc(C(=O)O)n3)ccc2)o1,324.09898,[M-H]-,20.0,test,Cc1ccc(CC(=O)Nc2cccc(-n3ccc(C(=O)O)n3)c2)o1 +522302,Cc1ccc(CC(=O)Nc2cc(-n3ccc(C(=O)O)n3)ccc2)o1,324.09898,[M-H]-,60.0,test,Cc1ccc(CC(=O)Nc2cccc(-n3ccc(C(=O)O)n3)c2)o1 +522303,Cc1ccc(CC(=O)Nc2cc(-n3ccc(C(=O)O)n3)ccc2)o1,324.09898,[M-H]-,30.0,test,Cc1ccc(CC(=O)Nc2cccc(-n3ccc(C(=O)O)n3)c2)o1 +522304,Cc1ccc(CC(=O)Nc2cc(-n3ccc(C(=O)O)n3)ccc2)o1,324.09898,[M-H]-,20.0,test,Cc1ccc(CC(=O)Nc2cccc(-n3ccc(C(=O)O)n3)c2)o1 +522305,Cc1ccc(CC(=O)Nc2cc(-n3ccc(C(=O)O)n3)ccc2)o1,324.09898,[M-H]-,60.0,test,Cc1ccc(CC(=O)Nc2cccc(-n3ccc(C(=O)O)n3)c2)o1 +522306,Cc1ccc(CC(=O)Nc2cc(-n3ccc(C(=O)O)n3)ccc2)o1,324.09898,[M-H]-,30.0,test,Cc1ccc(CC(=O)Nc2cccc(-n3ccc(C(=O)O)n3)c2)o1 +522307,Cc1ccc(CC(=O)Nc2cc(-n3ccc(C(=O)O)n3)ccc2)o1,324.09898,[M-H]-,20.0,test,Cc1ccc(CC(=O)Nc2cccc(-n3ccc(C(=O)O)n3)c2)o1 +522308,Cc1ccc(CC(=O)Nc2cc(-n3ccc(C(=O)O)n3)ccc2)o1,360.07566,[M+Cl]-,20.0,test,Cc1ccc(CC(=O)Nc2cccc(-n3ccc(C(=O)O)n3)c2)o1 +522309,Cc1ccc(CC(=O)Nc2cc(-n3ccc(C(=O)O)n3)ccc2)o1,360.07566,[M+Cl]-,20.0,test,Cc1ccc(CC(=O)Nc2cccc(-n3ccc(C(=O)O)n3)c2)o1 +522310,Cc1ccc(CC(=O)Nc2cc(-n3ccc(C(=O)O)n3)ccc2)o1,360.07566,[M+Cl]-,15.0,test,Cc1ccc(CC(=O)Nc2cccc(-n3ccc(C(=O)O)n3)c2)o1 +522311,Cc1ccc(CC(=O)Nc2cc(-n3ccc(C(=O)O)n3)ccc2)o1,370.10446,[M+FA]-,20.0,test,Cc1ccc(CC(=O)Nc2cccc(-n3ccc(C(=O)O)n3)c2)o1 +522312,Cc1ccc(CC(=O)Nc2cc(-n3ccc(C(=O)O)n3)ccc2)o1,370.10446,[M+FA]-,20.0,test,Cc1ccc(CC(=O)Nc2cccc(-n3ccc(C(=O)O)n3)c2)o1 +522313,Cc1ccc(CC(=O)Nc2cc(-n3ccc(C(=O)O)n3)ccc2)o1,370.10446,[M+FA]-,60.0,test,Cc1ccc(CC(=O)Nc2cccc(-n3ccc(C(=O)O)n3)c2)o1 +522314,Cc1ccc(CC(=O)Nc2cc(-n3ccc(C(=O)O)n3)ccc2)o1,370.10446,[M+FA]-,15.0,test,Cc1ccc(CC(=O)Nc2cccc(-n3ccc(C(=O)O)n3)c2)o1 +522315,Cc1ccc(CC(=O)Nc2cc(-n3ccc(C(=O)O)n3)ccc2)o1,370.10446,[M+FA]-,20.0,test,Cc1ccc(CC(=O)Nc2cccc(-n3ccc(C(=O)O)n3)c2)o1 +522316,Cc1ccc(CC(=O)Nc2cc(-n3ccc(C(=O)O)n3)ccc2)o1,326.11353,[M+H]+,20.0,test,Cc1ccc(CC(=O)Nc2cccc(-n3ccc(C(=O)O)n3)c2)o1 +522317,Cc1ccc(CC(=O)Nc2cc(-n3ccc(C(=O)O)n3)ccc2)o1,326.11353,[M+H]+,20.0,test,Cc1ccc(CC(=O)Nc2cccc(-n3ccc(C(=O)O)n3)c2)o1 +522318,Cc1ccc(CC(=O)Nc2cc(-n3ccc(C(=O)O)n3)ccc2)o1,326.11353,[M+H]+,60.0,test,Cc1ccc(CC(=O)Nc2cccc(-n3ccc(C(=O)O)n3)c2)o1 +522319,Cc1ccc(CC(=O)Nc2cc(-n3ccc(C(=O)O)n3)ccc2)o1,326.11353,[M+H]+,30.0,test,Cc1ccc(CC(=O)Nc2cccc(-n3ccc(C(=O)O)n3)c2)o1 +522320,Cc1ccc(CC(=O)Nc2cc(-n3ccc(C(=O)O)n3)ccc2)o1,326.11353,[M+H]+,20.0,test,Cc1ccc(CC(=O)Nc2cccc(-n3ccc(C(=O)O)n3)c2)o1 +522321,Cc1ccc(CC(=O)Nc2cc(-n3ccc(C(=O)O)n3)ccc2)o1,324.09898,[M-H]-,20.0,test,Cc1ccc(CC(=O)Nc2cccc(-n3ccc(C(=O)O)n3)c2)o1 +522322,Cc1ccc(CC(=O)Nc2cc(-n3ccc(C(=O)O)n3)ccc2)o1,324.09898,[M-H]-,20.0,test,Cc1ccc(CC(=O)Nc2cccc(-n3ccc(C(=O)O)n3)c2)o1 +522323,Cc1ccc(CC(=O)Nc2cc(-n3ccc(C(=O)O)n3)ccc2)o1,324.09898,[M-H]-,60.0,test,Cc1ccc(CC(=O)Nc2cccc(-n3ccc(C(=O)O)n3)c2)o1 +522324,Cc1ccc(CC(=O)Nc2cc(-n3ccc(C(=O)O)n3)ccc2)o1,324.09898,[M-H]-,30.0,test,Cc1ccc(CC(=O)Nc2cccc(-n3ccc(C(=O)O)n3)c2)o1 +522325,Cc1ccc(CC(=O)Nc2cc(-n3ccc(C(=O)O)n3)ccc2)o1,324.09898,[M-H]-,20.0,test,Cc1ccc(CC(=O)Nc2cccc(-n3ccc(C(=O)O)n3)c2)o1 +522326,Cc1ccc(CC(=O)Nc2cc(-n3ccc(C(=O)O)n3)ccc2)o1,324.09898,[M-H]-,60.0,test,Cc1ccc(CC(=O)Nc2cccc(-n3ccc(C(=O)O)n3)c2)o1 +522327,Cc1ccc(CC(=O)Nc2cc(-n3ccc(C(=O)O)n3)ccc2)o1,324.09898,[M-H]-,30.0,test,Cc1ccc(CC(=O)Nc2cccc(-n3ccc(C(=O)O)n3)c2)o1 +522328,Cc1ccc(CC(=O)Nc2cc(-n3ccc(C(=O)O)n3)ccc2)o1,324.09898,[M-H]-,20.0,test,Cc1ccc(CC(=O)Nc2cccc(-n3ccc(C(=O)O)n3)c2)o1 +522329,Cc1ccc(CC(=O)Nc2cc(-n3ccc(C(=O)O)n3)ccc2)o1,324.09898,[M-H]-,20.0,test,Cc1ccc(CC(=O)Nc2cccc(-n3ccc(C(=O)O)n3)c2)o1 +522330,Cc1ccc(CC(=O)Nc2cc(-n3ccc(C(=O)O)n3)ccc2)o1,324.09898,[M-H]-,20.0,test,Cc1ccc(CC(=O)Nc2cccc(-n3ccc(C(=O)O)n3)c2)o1 +522331,Cc1ccc(CC(=O)Nc2cc(-n3ccc(C(=O)O)n3)ccc2)o1,324.09898,[M-H]-,60.0,test,Cc1ccc(CC(=O)Nc2cccc(-n3ccc(C(=O)O)n3)c2)o1 +522332,Cc1ccc(CC(=O)Nc2cc(-n3ccc(C(=O)O)n3)ccc2)o1,324.09898,[M-H]-,30.0,test,Cc1ccc(CC(=O)Nc2cccc(-n3ccc(C(=O)O)n3)c2)o1 +522333,Cc1ccc(CC(=O)Nc2cc(-n3ccc(C(=O)O)n3)ccc2)o1,324.09898,[M-H]-,20.0,test,Cc1ccc(CC(=O)Nc2cccc(-n3ccc(C(=O)O)n3)c2)o1 +522334,Cc1ccc(CC(=O)Nc2cc(-n3ccc(C(=O)O)n3)ccc2)o1,324.09898,[M-H]-,60.0,test,Cc1ccc(CC(=O)Nc2cccc(-n3ccc(C(=O)O)n3)c2)o1 +522335,Cc1ccc(CC(=O)Nc2cc(-n3ccc(C(=O)O)n3)ccc2)o1,324.09898,[M-H]-,30.0,test,Cc1ccc(CC(=O)Nc2cccc(-n3ccc(C(=O)O)n3)c2)o1 +522336,Cc1ccc(CC(=O)Nc2cc(-n3ccc(C(=O)O)n3)ccc2)o1,324.09898,[M-H]-,20.0,test,Cc1ccc(CC(=O)Nc2cccc(-n3ccc(C(=O)O)n3)c2)o1 +522337,Cc1ccc(CC(=O)Nc2cc(-n3ccc(C(=O)O)n3)ccc2)o1,326.11353,[M+H]+,20.0,test,Cc1ccc(CC(=O)Nc2cccc(-n3ccc(C(=O)O)n3)c2)o1 +522338,Cc1ccc(CC(=O)Nc2cc(-n3ccc(C(=O)O)n3)ccc2)o1,326.11353,[M+H]+,20.0,test,Cc1ccc(CC(=O)Nc2cccc(-n3ccc(C(=O)O)n3)c2)o1 +522339,Cc1ccc(CC(=O)Nc2cc(-n3ccc(C(=O)O)n3)ccc2)o1,326.11353,[M+H]+,60.0,test,Cc1ccc(CC(=O)Nc2cccc(-n3ccc(C(=O)O)n3)c2)o1 +522340,Cc1ccc(CC(=O)Nc2cc(-n3ccc(C(=O)O)n3)ccc2)o1,326.11353,[M+H]+,30.0,test,Cc1ccc(CC(=O)Nc2cccc(-n3ccc(C(=O)O)n3)c2)o1 +522341,Cc1ccc(CC(=O)Nc2cc(-n3ccc(C(=O)O)n3)ccc2)o1,326.11353,[M+H]+,20.0,test,Cc1ccc(CC(=O)Nc2cccc(-n3ccc(C(=O)O)n3)c2)o1 +522342,Cc1ccc(CC(=O)Nc2cc(-n3ccc(C(=O)O)n3)ccc2)o1,326.11353,[M+H]+,60.0,test,Cc1ccc(CC(=O)Nc2cccc(-n3ccc(C(=O)O)n3)c2)o1 +522343,Cc1ccc(CC(=O)Nc2cc(-n3ccc(C(=O)O)n3)ccc2)o1,326.11353,[M+H]+,30.0,test,Cc1ccc(CC(=O)Nc2cccc(-n3ccc(C(=O)O)n3)c2)o1 +522344,Cc1ccc(CC(=O)Nc2cc(-n3ccc(C(=O)O)n3)ccc2)o1,326.11353,[M+H]+,20.0,test,Cc1ccc(CC(=O)Nc2cccc(-n3ccc(C(=O)O)n3)c2)o1 +522345,Cc1ccc(CC(=O)Nc2cc(-n3ccc(C(=O)O)n3)ccc2)o1,343.14008,[M+NH4]+,15.0,test,Cc1ccc(CC(=O)Nc2cccc(-n3ccc(C(=O)O)n3)c2)o1 +522346,Cc1ccc(CC(=O)Nc2cc(-n3ccc(C(=O)O)n3)ccc2)o1,343.14008,[M+NH4]+,15.0,test,Cc1ccc(CC(=O)Nc2cccc(-n3ccc(C(=O)O)n3)c2)o1 +522347,Cc1ccc(CC(=O)Nc2cc(-n3ccc(C(=O)O)n3)ccc2)o1,343.14008,[M+NH4]+,20.0,test,Cc1ccc(CC(=O)Nc2cccc(-n3ccc(C(=O)O)n3)c2)o1 +522348,Cc1ccc(CC(=O)Nc2cc(-n3ccc(C(=O)O)n3)ccc2)o1,343.14008,[M+NH4]+,60.0,test,Cc1ccc(CC(=O)Nc2cccc(-n3ccc(C(=O)O)n3)c2)o1 +522349,Cc1ccc(CC(=O)Nc2cc(-n3ccc(C(=O)O)n3)ccc2)o1,343.14008,[M+NH4]+,15.0,test,Cc1ccc(CC(=O)Nc2cccc(-n3ccc(C(=O)O)n3)c2)o1 +522350,Cc1ccc(CC(=O)Nc2cc(-n3ccc(C(=O)O)n3)ccc2)o1,348.09547,[M+Na]+,20.0,test,Cc1ccc(CC(=O)Nc2cccc(-n3ccc(C(=O)O)n3)c2)o1 +522351,Cc1ccc(CC(=O)Nc2cc(-n3ccc(C(=O)O)n3)ccc2)o1,348.09547,[M+Na]+,60.0,test,Cc1ccc(CC(=O)Nc2cccc(-n3ccc(C(=O)O)n3)c2)o1 +522352,Cc1ccc(CC(=O)Nc2cc(-n3ccc(C(=O)O)n3)ccc2)o1,348.09547,[M+Na]+,30.0,test,Cc1ccc(CC(=O)Nc2cccc(-n3ccc(C(=O)O)n3)c2)o1 +522353,Cc1ccc(CC(=O)Nc2cc(-n3ccc(C(=O)O)n3)ccc2)o1,348.09547,[M+Na]+,20.0,test,Cc1ccc(CC(=O)Nc2cccc(-n3ccc(C(=O)O)n3)c2)o1 +522354,Cc1ccc(CC(=O)Nc2cc(-n3ccc(C(=O)O)n3)ccc2)o1,326.11353,[M+H]+,20.0,test,Cc1ccc(CC(=O)Nc2cccc(-n3ccc(C(=O)O)n3)c2)o1 +522355,Cc1ccc(CC(=O)Nc2cc(-n3ccc(C(=O)O)n3)ccc2)o1,326.11353,[M+H]+,20.0,test,Cc1ccc(CC(=O)Nc2cccc(-n3ccc(C(=O)O)n3)c2)o1 +522356,Cc1ccc(CC(=O)Nc2cc(-n3ccc(C(=O)O)n3)ccc2)o1,326.11353,[M+H]+,60.0,test,Cc1ccc(CC(=O)Nc2cccc(-n3ccc(C(=O)O)n3)c2)o1 +522357,Cc1ccc(CC(=O)Nc2cc(-n3ccc(C(=O)O)n3)ccc2)o1,326.11353,[M+H]+,30.0,test,Cc1ccc(CC(=O)Nc2cccc(-n3ccc(C(=O)O)n3)c2)o1 +522358,Cc1ccc(CC(=O)Nc2cc(-n3ccc(C(=O)O)n3)ccc2)o1,326.11353,[M+H]+,20.0,test,Cc1ccc(CC(=O)Nc2cccc(-n3ccc(C(=O)O)n3)c2)o1 +522359,Cc1ccc(CC(=O)Nc2cc(-n3ccc(C(=O)O)n3)ccc2)o1,326.11353,[M+H]+,60.0,test,Cc1ccc(CC(=O)Nc2cccc(-n3ccc(C(=O)O)n3)c2)o1 +522360,Cc1ccc(CC(=O)Nc2cc(-n3ccc(C(=O)O)n3)ccc2)o1,326.11353,[M+H]+,30.0,test,Cc1ccc(CC(=O)Nc2cccc(-n3ccc(C(=O)O)n3)c2)o1 +522361,Cc1ccc(CC(=O)Nc2cc(-n3ccc(C(=O)O)n3)ccc2)o1,326.11353,[M+H]+,20.0,test,Cc1ccc(CC(=O)Nc2cccc(-n3ccc(C(=O)O)n3)c2)o1 +522362,Cc1ccc(CC(=O)Nc2cc(-n3ccc(C(=O)O)n3)ccc2)o1,343.14008,[M+NH4]+,20.0,test,Cc1ccc(CC(=O)Nc2cccc(-n3ccc(C(=O)O)n3)c2)o1 +522363,Cc1ccc(CC(=O)Nc2cc(-n3ccc(C(=O)O)n3)ccc2)o1,343.14008,[M+NH4]+,20.0,test,Cc1ccc(CC(=O)Nc2cccc(-n3ccc(C(=O)O)n3)c2)o1 +522364,Cc1ccc(CC(=O)Nc2cc(-n3ccc(C(=O)O)n3)ccc2)o1,343.14008,[M+NH4]+,60.0,test,Cc1ccc(CC(=O)Nc2cccc(-n3ccc(C(=O)O)n3)c2)o1 +522365,Cc1ccc(CC(=O)Nc2cc(-n3ccc(C(=O)O)n3)ccc2)o1,343.14008,[M+NH4]+,15.0,test,Cc1ccc(CC(=O)Nc2cccc(-n3ccc(C(=O)O)n3)c2)o1 +522366,Cc1ccc(CC(=O)Nc2cc(-n3ccc(C(=O)O)n3)ccc2)o1,343.14008,[M+NH4]+,20.0,test,Cc1ccc(CC(=O)Nc2cccc(-n3ccc(C(=O)O)n3)c2)o1 +522367,Cc1ccc(CC(=O)Nc2cc(-n3ccc(C(=O)O)n3)ccc2)o1,348.09547,[M+Na]+,20.0,test,Cc1ccc(CC(=O)Nc2cccc(-n3ccc(C(=O)O)n3)c2)o1 +522368,Cc1ccc(CC(=O)Nc2cc(-n3ccc(C(=O)O)n3)ccc2)o1,348.09547,[M+Na]+,60.0,test,Cc1ccc(CC(=O)Nc2cccc(-n3ccc(C(=O)O)n3)c2)o1 +522369,Cc1ccc(CC(=O)Nc2cc(-n3ccc(C(=O)O)n3)ccc2)o1,348.09547,[M+Na]+,30.0,test,Cc1ccc(CC(=O)Nc2cccc(-n3ccc(C(=O)O)n3)c2)o1 +522370,Cc1ccc(CC(=O)Nc2cc(-n3ccc(C(=O)O)n3)ccc2)o1,348.09547,[M+Na]+,20.0,test,Cc1ccc(CC(=O)Nc2cccc(-n3ccc(C(=O)O)n3)c2)o1 +522371,CCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)c1ccco1,324.09898,[M-H]-,20.0,test,CCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)c1ccco1 +522372,CCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)c1ccco1,324.09898,[M-H]-,20.0,test,CCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)c1ccco1 +522373,CCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)c1ccco1,324.09898,[M-H]-,45.0,test,CCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)c1ccco1 +522374,CCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)c1ccco1,324.09898,[M-H]-,60.0,test,CCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)c1ccco1 +522375,CCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)c1ccco1,324.09898,[M-H]-,20.0,test,CCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)c1ccco1 +522376,CCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)c1ccco1,324.09898,[M-H]-,20.0,test,CCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)c1ccco1 +522377,CCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)c1ccco1,324.09898,[M-H]-,45.0,test,CCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)c1ccco1 +522378,CCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)c1ccco1,324.09898,[M-H]-,60.0,test,CCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)c1ccco1 +522379,CCOC(=O)c1ccc(-c2ccc(/C=N/NC(=O)CC#N)o2)cc1,324.09898,[M-H]-,20.0,test,CCOC(=O)c1ccc(-c2ccc(/C=N/NC(=O)CC#N)o2)cc1 +522380,CCOC(=O)c1ccc(-c2ccc(/C=N/NC(=O)CC#N)o2)cc1,324.09898,[M-H]-,20.0,test,CCOC(=O)c1ccc(-c2ccc(/C=N/NC(=O)CC#N)o2)cc1 +522381,CCOC(=O)c1ccc(-c2ccc(/C=N/NC(=O)CC#N)o2)cc1,324.09898,[M-H]-,60.0,test,CCOC(=O)c1ccc(-c2ccc(/C=N/NC(=O)CC#N)o2)cc1 +522382,CCOC(=O)c1ccc(-c2ccc(/C=N/NC(=O)CC#N)o2)cc1,324.09898,[M-H]-,30.0,test,CCOC(=O)c1ccc(-c2ccc(/C=N/NC(=O)CC#N)o2)cc1 +522383,CCOC(=O)c1ccc(-c2ccc(/C=N/NC(=O)CC#N)o2)cc1,324.09898,[M-H]-,20.0,test,CCOC(=O)c1ccc(-c2ccc(/C=N/NC(=O)CC#N)o2)cc1 +522384,CCOC(=O)c1ccc(-c2ccc(/C=N/NC(=O)CC#N)o2)cc1,324.09898,[M-H]-,30.0,test,CCOC(=O)c1ccc(-c2ccc(/C=N/NC(=O)CC#N)o2)cc1 +522385,CCOC(=O)c1ccc(-c2ccc(/C=N/NC(=O)CC#N)o2)cc1,324.09898,[M-H]-,20.0,test,CCOC(=O)c1ccc(-c2ccc(/C=N/NC(=O)CC#N)o2)cc1 +522386,CCOC(=O)c1ccc(-c2ccc(/C=N/NC(=O)CC#N)o2)cc1,324.09898,[M-H]-,60.0,test,CCOC(=O)c1ccc(-c2ccc(/C=N/NC(=O)CC#N)o2)cc1 +522387,CCOC(=O)c1ccc(-c2ccc(/C=N/NC(=O)CC#N)o2)cc1,360.07566,[M+Cl]-,15.0,test,CCOC(=O)c1ccc(-c2ccc(/C=N/NC(=O)CC#N)o2)cc1 +522388,CCOC(=O)c1ccc(-c2ccc(/C=N/NC(=O)CC#N)o2)cc1,360.07566,[M+Cl]-,15.0,test,CCOC(=O)c1ccc(-c2ccc(/C=N/NC(=O)CC#N)o2)cc1 +522389,CCOC(=O)c1ccc(-c2ccc(/C=N/NC(=O)CC#N)o2)cc1,360.07566,[M+Cl]-,20.0,test,CCOC(=O)c1ccc(-c2ccc(/C=N/NC(=O)CC#N)o2)cc1 +522390,CCOC(=O)c1ccc(-c2ccc(/C=N/NC(=O)CC#N)o2)cc1,360.07566,[M+Cl]-,60.0,test,CCOC(=O)c1ccc(-c2ccc(/C=N/NC(=O)CC#N)o2)cc1 +522391,CCOC(=O)c1ccc(-c2ccc(/C=N/NC(=O)CC#N)o2)cc1,360.07566,[M+Cl]-,15.0,test,CCOC(=O)c1ccc(-c2ccc(/C=N/NC(=O)CC#N)o2)cc1 +522392,Cc1ccc(=O)n(CCNC(=O)c2cc(=O)c3ccccc3o2)n1,324.09898,[M-H]-,20.0,test,Cc1ccc(=O)n(CCNC(=O)c2cc(=O)c3ccccc3o2)n1 +522393,Cc1ccc(=O)n(CCNC(=O)c2cc(=O)c3ccccc3o2)n1,324.09898,[M-H]-,20.0,test,Cc1ccc(=O)n(CCNC(=O)c2cc(=O)c3ccccc3o2)n1 +522394,Cc1ccc(=O)n(CCNC(=O)c2cc(=O)c3ccccc3o2)n1,324.09898,[M-H]-,60.0,test,Cc1ccc(=O)n(CCNC(=O)c2cc(=O)c3ccccc3o2)n1 +522395,Cc1ccc(=O)n(CCNC(=O)c2cc(=O)c3ccccc3o2)n1,324.09898,[M-H]-,30.0,test,Cc1ccc(=O)n(CCNC(=O)c2cc(=O)c3ccccc3o2)n1 +522396,Cc1ccc(=O)n(CCNC(=O)c2cc(=O)c3ccccc3o2)n1,324.09898,[M-H]-,20.0,test,Cc1ccc(=O)n(CCNC(=O)c2cc(=O)c3ccccc3o2)n1 +522397,Cc1ccc(=O)n(CCNC(=O)c2cc(=O)c3ccccc3o2)n1,370.10446,[M+FA]-,20.0,test,Cc1ccc(=O)n(CCNC(=O)c2cc(=O)c3ccccc3o2)n1 +522398,Cc1ccc(=O)n(CCNC(=O)c2cc(=O)c3ccccc3o2)n1,370.10446,[M+FA]-,20.0,test,Cc1ccc(=O)n(CCNC(=O)c2cc(=O)c3ccccc3o2)n1 +522399,Cc1ccc(=O)n(CCNC(=O)c2cc(=O)c3ccccc3o2)n1,370.10446,[M+FA]-,60.0,test,Cc1ccc(=O)n(CCNC(=O)c2cc(=O)c3ccccc3o2)n1 +522400,Cc1ccc(=O)n(CCNC(=O)c2cc(=O)c3ccccc3o2)n1,370.10446,[M+FA]-,15.0,test,Cc1ccc(=O)n(CCNC(=O)c2cc(=O)c3ccccc3o2)n1 +522401,Cc1ccc(=O)n(CCNC(=O)c2cc(=O)c3ccccc3o2)n1,370.10446,[M+FA]-,20.0,test,Cc1ccc(=O)n(CCNC(=O)c2cc(=O)c3ccccc3o2)n1 +522402,COc1ccc(C(=O)Nc2cc(-c3cccnc3)no2)c(OC)c1,326.11353,[M+H]+,20.0,test,COc1ccc(C(=O)Nc2cc(-c3cccnc3)no2)c(OC)c1 +522403,COc1ccc(C(=O)Nc2cc(-c3cccnc3)no2)c(OC)c1,326.11353,[M+H]+,20.0,test,COc1ccc(C(=O)Nc2cc(-c3cccnc3)no2)c(OC)c1 +522404,COc1ccc(C(=O)Nc2cc(-c3cccnc3)no2)c(OC)c1,326.11353,[M+H]+,45.0,test,COc1ccc(C(=O)Nc2cc(-c3cccnc3)no2)c(OC)c1 +522405,COc1ccc(C(=O)Nc2cc(-c3cccnc3)no2)c(OC)c1,326.11353,[M+H]+,60.0,test,COc1ccc(C(=O)Nc2cc(-c3cccnc3)no2)c(OC)c1 +522406,COc1ccc(C(=O)Nc2cc(-c3cccnc3)no2)c(OC)c1,326.11353,[M+H]+,20.0,test,COc1ccc(C(=O)Nc2cc(-c3cccnc3)no2)c(OC)c1 +522407,Cc1ccc(=O)n(CCNC(=O)c2cc(=O)c3ccccc3o2)n1,326.11353,[M+H]+,30.0,test,Cc1ccc(=O)n(CCNC(=O)c2cc(=O)c3ccccc3o2)n1 +522408,Cc1ccc(=O)n(CCNC(=O)c2cc(=O)c3ccccc3o2)n1,326.11353,[M+H]+,30.0,test,Cc1ccc(=O)n(CCNC(=O)c2cc(=O)c3ccccc3o2)n1 +522409,Cc1ccc(=O)n(CCNC(=O)c2cc(=O)c3ccccc3o2)n1,326.11353,[M+H]+,20.0,test,Cc1ccc(=O)n(CCNC(=O)c2cc(=O)c3ccccc3o2)n1 +522410,Cc1ccc(=O)n(CCNC(=O)c2cc(=O)c3ccccc3o2)n1,326.11353,[M+H]+,60.0,test,Cc1ccc(=O)n(CCNC(=O)c2cc(=O)c3ccccc3o2)n1 +522411,Cc1ccc(=O)n(CCNC(=O)c2cc(=O)c3ccccc3o2)n1,326.11353,[M+H]+,30.0,test,Cc1ccc(=O)n(CCNC(=O)c2cc(=O)c3ccccc3o2)n1 +522412,Cc1ccc(=O)n(CCNC(=O)c2cc(=O)c3ccccc3o2)n1,326.11353,[M+H]+,60.0,test,Cc1ccc(=O)n(CCNC(=O)c2cc(=O)c3ccccc3o2)n1 +522413,Cc1ccc(=O)n(CCNC(=O)c2cc(=O)c3ccccc3o2)n1,326.11353,[M+H]+,20.0,test,Cc1ccc(=O)n(CCNC(=O)c2cc(=O)c3ccccc3o2)n1 +522414,Cc1ccc(=O)n(CCNC(=O)c2cc(=O)c3ccccc3o2)n1,326.11353,[M+H]+,30.0,test,Cc1ccc(=O)n(CCNC(=O)c2cc(=O)c3ccccc3o2)n1 +522415,COc1ccc(-n2nnc(C(=O)O)c2-c2ccccc2)cc1OC,326.11353,[M+H]+,20.0,test,COc1ccc(-n2nnc(C(=O)O)c2-c2ccccc2)cc1OC +522416,COc1ccc(-n2nnc(C(=O)O)c2-c2ccccc2)cc1OC,326.11353,[M+H]+,20.0,test,COc1ccc(-n2nnc(C(=O)O)c2-c2ccccc2)cc1OC +522417,COc1ccc(-n2nnc(C(=O)O)c2-c2ccccc2)cc1OC,326.11353,[M+H]+,60.0,test,COc1ccc(-n2nnc(C(=O)O)c2-c2ccccc2)cc1OC +522418,COc1ccc(-n2nnc(C(=O)O)c2-c2ccccc2)cc1OC,326.11353,[M+H]+,30.0,test,COc1ccc(-n2nnc(C(=O)O)c2-c2ccccc2)cc1OC +522419,COc1ccc(-n2nnc(C(=O)O)c2-c2ccccc2)cc1OC,326.11353,[M+H]+,20.0,test,COc1ccc(-n2nnc(C(=O)O)c2-c2ccccc2)cc1OC +522420,COc1ccc(-n2nnc(C(=O)O)c2-c2ccccc2)cc1OC,326.11353,[M+H]+,60.0,test,COc1ccc(-n2nnc(C(=O)O)c2-c2ccccc2)cc1OC +522421,COc1ccc(-n2nnc(C(=O)O)c2-c2ccccc2)cc1OC,326.11353,[M+H]+,30.0,test,COc1ccc(-n2nnc(C(=O)O)c2-c2ccccc2)cc1OC +522422,COc1ccc(-n2nnc(C(=O)O)c2-c2ccccc2)cc1OC,326.11353,[M+H]+,20.0,test,COc1ccc(-n2nnc(C(=O)O)c2-c2ccccc2)cc1OC +522423,Cn1nc(CNC(=O)c2ccc3c(c2)OCO3)cc1-c1ccco1,326.11353,[M+H]+,20.0,test,Cn1nc(CNC(=O)c2ccc3c(c2)OCO3)cc1-c1ccco1 +522424,Cn1nc(CNC(=O)c2ccc3c(c2)OCO3)cc1-c1ccco1,326.11353,[M+H]+,20.0,test,Cn1nc(CNC(=O)c2ccc3c(c2)OCO3)cc1-c1ccco1 +522425,Cn1nc(CNC(=O)c2ccc3c(c2)OCO3)cc1-c1ccco1,326.11353,[M+H]+,60.0,test,Cn1nc(CNC(=O)c2ccc3c(c2)OCO3)cc1-c1ccco1 +522426,Cn1nc(CNC(=O)c2ccc3c(c2)OCO3)cc1-c1ccco1,326.11353,[M+H]+,30.0,test,Cn1nc(CNC(=O)c2ccc3c(c2)OCO3)cc1-c1ccco1 +522427,Cn1nc(CNC(=O)c2ccc3c(c2)OCO3)cc1-c1ccco1,326.11353,[M+H]+,20.0,test,Cn1nc(CNC(=O)c2ccc3c(c2)OCO3)cc1-c1ccco1 +522428,Cn1nc(CNC(=O)c2ccc3c(c2)OCO3)cc1-c1ccco1,326.11353,[M+H]+,20.0,test,Cn1nc(CNC(=O)c2ccc3c(c2)OCO3)cc1-c1ccco1 +522429,Cn1nc(CNC(=O)c2ccc3c(c2)OCO3)cc1-c1ccco1,326.11353,[M+H]+,60.0,test,Cn1nc(CNC(=O)c2ccc3c(c2)OCO3)cc1-c1ccco1 +522430,Cn1nc(CNC(=O)c2ccc3c(c2)OCO3)cc1-c1ccco1,326.11353,[M+H]+,30.0,test,Cn1nc(CNC(=O)c2ccc3c(c2)OCO3)cc1-c1ccco1 +522431,NC(=O)CN1C(=O)C(O)(CC(=O)c2ccccn2)c2ccccc21,326.11353,[M+H]+,15.0,test,NC(=O)CN1C(=O)C(O)(CC(=O)c2ccccn2)c2ccccc21 +522432,NC(=O)CN1C(=O)C(O)(CC(=O)c2ccccn2)c2ccccc21,326.11353,[M+H]+,15.0,test,NC(=O)CN1C(=O)C(O)(CC(=O)c2ccccn2)c2ccccc21 +522433,NC(=O)CN1C(=O)C(O)(CC(=O)c2ccccn2)c2ccccc21,326.11353,[M+H]+,20.0,test,NC(=O)CN1C(=O)C(O)(CC(=O)c2ccccn2)c2ccccc21 +522434,NC(=O)CN1C(=O)C(O)(CC(=O)c2ccccn2)c2ccccc21,326.11353,[M+H]+,60.0,test,NC(=O)CN1C(=O)C(O)(CC(=O)c2ccccn2)c2ccccc21 +522435,NC(=O)CN1C(=O)C(O)(CC(=O)c2ccccn2)c2ccccc21,326.11353,[M+H]+,15.0,test,NC(=O)CN1C(=O)C(O)(CC(=O)c2ccccn2)c2ccccc21 +522436,CCOC(=O)c1ccc(-c2ccc(/C=N/NC(=O)CC#N)o2)cc1,326.11353,[M+H]+,20.0,test,CCOC(=O)c1ccc(-c2ccc(/C=N/NC(=O)CC#N)o2)cc1 +522437,CCOC(=O)c1ccc(-c2ccc(/C=N/NC(=O)CC#N)o2)cc1,326.11353,[M+H]+,20.0,test,CCOC(=O)c1ccc(-c2ccc(/C=N/NC(=O)CC#N)o2)cc1 +522438,CCOC(=O)c1ccc(-c2ccc(/C=N/NC(=O)CC#N)o2)cc1,326.11353,[M+H]+,60.0,test,CCOC(=O)c1ccc(-c2ccc(/C=N/NC(=O)CC#N)o2)cc1 +522439,CCOC(=O)c1ccc(-c2ccc(/C=N/NC(=O)CC#N)o2)cc1,326.11353,[M+H]+,30.0,test,CCOC(=O)c1ccc(-c2ccc(/C=N/NC(=O)CC#N)o2)cc1 +522440,CCOC(=O)c1ccc(-c2ccc(/C=N/NC(=O)CC#N)o2)cc1,326.11353,[M+H]+,20.0,test,CCOC(=O)c1ccc(-c2ccc(/C=N/NC(=O)CC#N)o2)cc1 +522441,COc1ccccc1CNC(=O)c1c(O)nc2ccccn2c1=O,326.11353,[M+H]+,30.0,test,COc1ccccc1CNC(=O)c1c(O)nc2ccccn2c1=O +522442,COc1ccccc1CNC(=O)c1c(O)nc2ccccn2c1=O,326.11353,[M+H]+,30.0,test,COc1ccccc1CNC(=O)c1c(O)nc2ccccn2c1=O +522443,COc1ccccc1CNC(=O)c1c(O)nc2ccccn2c1=O,326.11353,[M+H]+,20.0,test,COc1ccccc1CNC(=O)c1c(O)nc2ccccn2c1=O +522444,COc1ccccc1CNC(=O)c1c(O)nc2ccccn2c1=O,326.11353,[M+H]+,60.0,test,COc1ccccc1CNC(=O)c1c(O)nc2ccccn2c1=O +522445,COc1ccccc1CNC(=O)c1c(O)nc2ccccn2c1=O,326.11353,[M+H]+,30.0,test,COc1ccccc1CNC(=O)c1c(O)nc2ccccn2c1=O +522446,CCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)c1ccco1,326.11353,[M+H]+,20.0,test,CCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)c1ccco1 +522447,CCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)c1ccco1,326.11353,[M+H]+,20.0,test,CCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)c1ccco1 +522448,CCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)c1ccco1,326.11353,[M+H]+,30.0,test,CCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)c1ccco1 +522449,CCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)c1ccco1,326.11353,[M+H]+,60.0,test,CCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)c1ccco1 +522450,CCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)c1ccco1,326.11353,[M+H]+,20.0,test,CCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)c1ccco1 +522451,CCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)c1ccco1,326.11353,[M+H]+,45.0,test,CCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)c1ccco1 +522452,CCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)c1ccco1,326.11353,[M+H]+,60.0,test,CCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)c1ccco1 +522453,CCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)c1ccco1,326.11353,[M+H]+,20.0,test,CCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)c1ccco1 +522454,CN(CCO)c1nc(-c2ccccc2)c2cc(Br)ccc2n1,358.05495,[M+H]+,20.0,test,CN(CCO)c1nc(-c2ccccc2)c2cc(Br)ccc2n1 +522455,CN(CCO)c1nc(-c2ccccc2)c2cc(Br)ccc2n1,358.05495,[M+H]+,20.0,test,CN(CCO)c1nc(-c2ccccc2)c2cc(Br)ccc2n1 +522456,CN(CCO)c1nc(-c2ccccc2)c2cc(Br)ccc2n1,358.05495,[M+H]+,60.0,test,CN(CCO)c1nc(-c2ccccc2)c2cc(Br)ccc2n1 +522457,CN(CCO)c1nc(-c2ccccc2)c2cc(Br)ccc2n1,358.05495,[M+H]+,20.0,test,CN(CCO)c1nc(-c2ccccc2)c2cc(Br)ccc2n1 +522458,CN(CCO)c1nc(-c2ccccc2)c2cc(Br)ccc2n1,358.05495,[M+H]+,45.0,test,CN(CCO)c1nc(-c2ccccc2)c2cc(Br)ccc2n1 +522459,CN(CCO)c1nc(-c2ccccc2)c2cc(Br)ccc2n1,358.05495,[M+H]+,60.0,test,CN(CCO)c1nc(-c2ccccc2)c2cc(Br)ccc2n1 +522460,CN(CCO)c1nc(-c2ccccc2)c2cc(Br)ccc2n1,358.05495,[M+H]+,20.0,test,CN(CCO)c1nc(-c2ccccc2)c2cc(Br)ccc2n1 +522461,CN(CCO)c1nc(-c2ccccc2)c2cc(Br)ccc2n1,358.05495,[M+H]+,45.0,test,CN(CCO)c1nc(-c2ccccc2)c2cc(Br)ccc2n1 +522462,CCn1c(SCC(=O)N/N=C/c2ccco2)nnc1-c1ccc(Br)cc1,432.01353,[M-H]-,20.0,test,CCn1c(SCC(=O)N/N=C/c2ccco2)nnc1-c1ccc(Br)cc1 +522463,CCn1c(SCC(=O)N/N=C/c2ccco2)nnc1-c1ccc(Br)cc1,432.01353,[M-H]-,20.0,test,CCn1c(SCC(=O)N/N=C/c2ccco2)nnc1-c1ccc(Br)cc1 +522464,CCn1c(SCC(=O)N/N=C/c2ccco2)nnc1-c1ccc(Br)cc1,432.01353,[M-H]-,60.0,test,CCn1c(SCC(=O)N/N=C/c2ccco2)nnc1-c1ccc(Br)cc1 +522465,CCn1c(SCC(=O)N/N=C/c2ccco2)nnc1-c1ccc(Br)cc1,432.01353,[M-H]-,30.0,test,CCn1c(SCC(=O)N/N=C/c2ccco2)nnc1-c1ccc(Br)cc1 +522466,CCn1c(SCC(=O)N/N=C/c2ccco2)nnc1-c1ccc(Br)cc1,432.01353,[M-H]-,20.0,test,CCn1c(SCC(=O)N/N=C/c2ccco2)nnc1-c1ccc(Br)cc1 +522467,CCn1c(SCC(=O)N/N=C/c2ccco2)nnc1-c1ccc(Br)cc1,434.02808,[M+H]+,20.0,test,CCn1c(SCC(=O)N/N=C/c2ccco2)nnc1-c1ccc(Br)cc1 +522468,CCn1c(SCC(=O)N/N=C/c2ccco2)nnc1-c1ccc(Br)cc1,434.02808,[M+H]+,20.0,test,CCn1c(SCC(=O)N/N=C/c2ccco2)nnc1-c1ccc(Br)cc1 +522469,CCn1c(SCC(=O)N/N=C/c2ccco2)nnc1-c1ccc(Br)cc1,434.02808,[M+H]+,60.0,test,CCn1c(SCC(=O)N/N=C/c2ccco2)nnc1-c1ccc(Br)cc1 +522470,CCn1c(SCC(=O)N/N=C/c2ccco2)nnc1-c1ccc(Br)cc1,434.02808,[M+H]+,30.0,test,CCn1c(SCC(=O)N/N=C/c2ccco2)nnc1-c1ccc(Br)cc1 +522471,CCn1c(SCC(=O)N/N=C/c2ccco2)nnc1-c1ccc(Br)cc1,434.02808,[M+H]+,20.0,test,CCn1c(SCC(=O)N/N=C/c2ccco2)nnc1-c1ccc(Br)cc1 +522472,O=C(COc1ccc(Br)cc1)N1CCCc2ccccc21,346.04372,[M+H]+,20.0,test,O=C(COc1ccc(Br)cc1)N1CCCc2ccccc21 +522473,O=C(COc1ccc(Br)cc1)N1CCCc2ccccc21,346.04372,[M+H]+,20.0,test,O=C(COc1ccc(Br)cc1)N1CCCc2ccccc21 +522474,O=C(COc1ccc(Br)cc1)N1CCCc2ccccc21,346.04372,[M+H]+,60.0,test,O=C(COc1ccc(Br)cc1)N1CCCc2ccccc21 +522475,O=C(COc1ccc(Br)cc1)N1CCCc2ccccc21,346.04372,[M+H]+,30.0,test,O=C(COc1ccc(Br)cc1)N1CCCc2ccccc21 +522476,O=C(COc1ccc(Br)cc1)N1CCCc2ccccc21,346.04372,[M+H]+,20.0,test,O=C(COc1ccc(Br)cc1)N1CCCc2ccccc21 +522477,COc1cc(OC)c(N2C(=O)CSC2c2cc(Br)ccc2)cc1,394.0107,[M+H]+,20.0,test,COc1ccc(N2C(=O)CSC2c2cccc(Br)c2)c(OC)c1 +522478,COc1cc(OC)c(N2C(=O)CSC2c2cc(Br)ccc2)cc1,394.0107,[M+H]+,20.0,test,COc1ccc(N2C(=O)CSC2c2cccc(Br)c2)c(OC)c1 +522479,COc1cc(OC)c(N2C(=O)CSC2c2cc(Br)ccc2)cc1,394.0107,[M+H]+,60.0,test,COc1ccc(N2C(=O)CSC2c2cccc(Br)c2)c(OC)c1 +522480,COc1cc(OC)c(N2C(=O)CSC2c2cc(Br)ccc2)cc1,394.0107,[M+H]+,30.0,test,COc1ccc(N2C(=O)CSC2c2cccc(Br)c2)c(OC)c1 +522481,COc1cc(OC)c(N2C(=O)CSC2c2cc(Br)ccc2)cc1,394.0107,[M+H]+,20.0,test,COc1ccc(N2C(=O)CSC2c2cccc(Br)c2)c(OC)c1 +522482,COC(=O)c1c(NCc2c(C)noc2C)c2cccc(Cl)c2[nH]c1=O,360.07566,[M-H]-,20.0,test,COC(=O)c1c(NCc2c(C)noc2C)c2cccc(Cl)c2[nH]c1=O +522483,COC(=O)c1c(NCc2c(C)noc2C)c2cccc(Cl)c2[nH]c1=O,360.07566,[M-H]-,20.0,test,COC(=O)c1c(NCc2c(C)noc2C)c2cccc(Cl)c2[nH]c1=O +522484,COC(=O)c1c(NCc2c(C)noc2C)c2cccc(Cl)c2[nH]c1=O,360.07566,[M-H]-,60.0,test,COC(=O)c1c(NCc2c(C)noc2C)c2cccc(Cl)c2[nH]c1=O +522485,COC(=O)c1c(NCc2c(C)noc2C)c2cccc(Cl)c2[nH]c1=O,360.07566,[M-H]-,30.0,test,COC(=O)c1c(NCc2c(C)noc2C)c2cccc(Cl)c2[nH]c1=O +522486,COC(=O)c1c(NCc2c(C)noc2C)c2cccc(Cl)c2[nH]c1=O,360.07566,[M-H]-,20.0,test,COC(=O)c1c(NCc2c(C)noc2C)c2cccc(Cl)c2[nH]c1=O +522487,COC(=O)c1c(NCc2c(C)noc2C)c2cccc(Cl)c2[nH]c1=O,360.07566,[M-H]-,30.0,test,COC(=O)c1c(NCc2c(C)noc2C)c2cccc(Cl)c2[nH]c1=O +522488,COC(=O)c1c(NCc2c(C)noc2C)c2cccc(Cl)c2[nH]c1=O,360.07566,[M-H]-,20.0,test,COC(=O)c1c(NCc2c(C)noc2C)c2cccc(Cl)c2[nH]c1=O +522489,COC(=O)c1c(NCc2c(C)noc2C)c2cccc(Cl)c2[nH]c1=O,360.07566,[M-H]-,60.0,test,COC(=O)c1c(NCc2c(C)noc2C)c2cccc(Cl)c2[nH]c1=O +522490,COC(=O)c1c(NCc2c(C)noc2C)c2cccc(Cl)c2[nH]c1=O,362.09021,[M+H]+,20.0,test,COC(=O)c1c(NCc2c(C)noc2C)c2cccc(Cl)c2[nH]c1=O +522491,COC(=O)c1c(NCc2c(C)noc2C)c2cccc(Cl)c2[nH]c1=O,362.09021,[M+H]+,20.0,test,COC(=O)c1c(NCc2c(C)noc2C)c2cccc(Cl)c2[nH]c1=O +522492,COC(=O)c1c(NCc2c(C)noc2C)c2cccc(Cl)c2[nH]c1=O,362.09021,[M+H]+,30.0,test,COC(=O)c1c(NCc2c(C)noc2C)c2cccc(Cl)c2[nH]c1=O +522493,COC(=O)c1c(NCc2c(C)noc2C)c2cccc(Cl)c2[nH]c1=O,362.09021,[M+H]+,60.0,test,COC(=O)c1c(NCc2c(C)noc2C)c2cccc(Cl)c2[nH]c1=O +522494,COC(=O)c1c(NCc2c(C)noc2C)c2cccc(Cl)c2[nH]c1=O,362.09021,[M+H]+,15.0,test,COC(=O)c1c(NCc2c(C)noc2C)c2cccc(Cl)c2[nH]c1=O +522495,COC(=O)c1c(NCc2c(C)noc2C)c2cccc(Cl)c2[nH]c1=O,362.09021,[M+H]+,20.0,test,COC(=O)c1c(NCc2c(C)noc2C)c2cccc(Cl)c2[nH]c1=O +522496,COC(=O)c1c(NCc2c(C)noc2C)c2cccc(Cl)c2[nH]c1=O,362.09021,[M+H]+,20.0,test,COC(=O)c1c(NCc2c(C)noc2C)c2cccc(Cl)c2[nH]c1=O +522497,COC(=O)c1c(NCc2c(C)noc2C)c2cccc(Cl)c2[nH]c1=O,362.09021,[M+H]+,60.0,test,COC(=O)c1c(NCc2c(C)noc2C)c2cccc(Cl)c2[nH]c1=O +522498,Clc1nc(NCc2ccccc2)nc(NCc2ccccc2)n1,326.1167,[M+H]+,20.0,test,Clc1nc(NCc2ccccc2)nc(NCc2ccccc2)n1 +522499,Clc1nc(NCc2ccccc2)nc(NCc2ccccc2)n1,326.1167,[M+H]+,20.0,test,Clc1nc(NCc2ccccc2)nc(NCc2ccccc2)n1 +522500,Clc1nc(NCc2ccccc2)nc(NCc2ccccc2)n1,326.1167,[M+H]+,45.0,test,Clc1nc(NCc2ccccc2)nc(NCc2ccccc2)n1 +522501,Clc1nc(NCc2ccccc2)nc(NCc2ccccc2)n1,326.1167,[M+H]+,60.0,test,Clc1nc(NCc2ccccc2)nc(NCc2ccccc2)n1 +522502,Clc1nc(NCc2ccccc2)nc(NCc2ccccc2)n1,326.1167,[M+H]+,20.0,test,Clc1nc(NCc2ccccc2)nc(NCc2ccccc2)n1 +522503,COC(=O)c1cn(CC(=O)NC2(c3ccc(OC(F)(F)F)cc3)CC2)nc1,382.10201,[M-H]-,20.0,test,COC(=O)c1cnn(CC(=O)NC2(c3ccc(OC(F)(F)F)cc3)CC2)c1 +522504,COC(=O)c1cn(CC(=O)NC2(c3ccc(OC(F)(F)F)cc3)CC2)nc1,382.10201,[M-H]-,20.0,test,COC(=O)c1cnn(CC(=O)NC2(c3ccc(OC(F)(F)F)cc3)CC2)c1 +522505,COC(=O)c1cn(CC(=O)NC2(c3ccc(OC(F)(F)F)cc3)CC2)nc1,382.10201,[M-H]-,60.0,test,COC(=O)c1cnn(CC(=O)NC2(c3ccc(OC(F)(F)F)cc3)CC2)c1 +522506,COC(=O)c1cn(CC(=O)NC2(c3ccc(OC(F)(F)F)cc3)CC2)nc1,382.10201,[M-H]-,30.0,test,COC(=O)c1cnn(CC(=O)NC2(c3ccc(OC(F)(F)F)cc3)CC2)c1 +522507,COC(=O)c1cn(CC(=O)NC2(c3ccc(OC(F)(F)F)cc3)CC2)nc1,382.10201,[M-H]-,20.0,test,COC(=O)c1cnn(CC(=O)NC2(c3ccc(OC(F)(F)F)cc3)CC2)c1 +522508,COC(=O)c1cn(CC(=O)NC2(c3ccc(OC(F)(F)F)cc3)CC2)nc1,382.10201,[M-H]-,60.0,test,COC(=O)c1cnn(CC(=O)NC2(c3ccc(OC(F)(F)F)cc3)CC2)c1 +522509,COC(=O)c1cn(CC(=O)NC2(c3ccc(OC(F)(F)F)cc3)CC2)nc1,382.10201,[M-H]-,30.0,test,COC(=O)c1cnn(CC(=O)NC2(c3ccc(OC(F)(F)F)cc3)CC2)c1 +522510,COC(=O)c1cn(CC(=O)NC2(c3ccc(OC(F)(F)F)cc3)CC2)nc1,382.10201,[M-H]-,20.0,test,COC(=O)c1cnn(CC(=O)NC2(c3ccc(OC(F)(F)F)cc3)CC2)c1 +522511,COC(=O)c1cn(CC(=O)NC2(c3ccc(OC(F)(F)F)cc3)CC2)nc1,418.07869,[M+Cl]-,20.0,test,COC(=O)c1cnn(CC(=O)NC2(c3ccc(OC(F)(F)F)cc3)CC2)c1 +522512,COC(=O)c1cn(CC(=O)NC2(c3ccc(OC(F)(F)F)cc3)CC2)nc1,418.07869,[M+Cl]-,20.0,test,COC(=O)c1cnn(CC(=O)NC2(c3ccc(OC(F)(F)F)cc3)CC2)c1 +522513,COC(=O)c1cn(CC(=O)NC2(c3ccc(OC(F)(F)F)cc3)CC2)nc1,418.07869,[M+Cl]-,60.0,test,COC(=O)c1cnn(CC(=O)NC2(c3ccc(OC(F)(F)F)cc3)CC2)c1 +522514,COC(=O)c1cn(CC(=O)NC2(c3ccc(OC(F)(F)F)cc3)CC2)nc1,418.07869,[M+Cl]-,20.0,test,COC(=O)c1cnn(CC(=O)NC2(c3ccc(OC(F)(F)F)cc3)CC2)c1 +522515,COC(=O)c1cn(CC(=O)NC2(c3ccc(OC(F)(F)F)cc3)CC2)nc1,428.10749,[M+FA]-,20.0,test,COC(=O)c1cnn(CC(=O)NC2(c3ccc(OC(F)(F)F)cc3)CC2)c1 +522516,COC(=O)c1cn(CC(=O)NC2(c3ccc(OC(F)(F)F)cc3)CC2)nc1,428.10749,[M+FA]-,20.0,test,COC(=O)c1cnn(CC(=O)NC2(c3ccc(OC(F)(F)F)cc3)CC2)c1 +522517,COC(=O)c1cn(CC(=O)NC2(c3ccc(OC(F)(F)F)cc3)CC2)nc1,428.10749,[M+FA]-,60.0,test,COC(=O)c1cnn(CC(=O)NC2(c3ccc(OC(F)(F)F)cc3)CC2)c1 +522518,COC(=O)c1cn(CC(=O)NC2(c3ccc(OC(F)(F)F)cc3)CC2)nc1,428.10749,[M+FA]-,15.0,test,COC(=O)c1cnn(CC(=O)NC2(c3ccc(OC(F)(F)F)cc3)CC2)c1 +522519,COC(=O)c1cn(CC(=O)NC2(c3ccc(OC(F)(F)F)cc3)CC2)nc1,428.10749,[M+FA]-,20.0,test,COC(=O)c1cnn(CC(=O)NC2(c3ccc(OC(F)(F)F)cc3)CC2)c1 +522520,O=C(O)c1c(C(F)(F)F)n(-c2cccc(NC(=O)C3CCCOC3)c2)nc1,382.10201,[M-H]-,20.0,test,O=C(O)c1cnn(-c2cccc(NC(=O)C3CCCOC3)c2)c1C(F)(F)F +522521,O=C(O)c1c(C(F)(F)F)n(-c2cccc(NC(=O)C3CCCOC3)c2)nc1,382.10201,[M-H]-,20.0,test,O=C(O)c1cnn(-c2cccc(NC(=O)C3CCCOC3)c2)c1C(F)(F)F +522522,O=C(O)c1c(C(F)(F)F)n(-c2cccc(NC(=O)C3CCCOC3)c2)nc1,382.10201,[M-H]-,60.0,test,O=C(O)c1cnn(-c2cccc(NC(=O)C3CCCOC3)c2)c1C(F)(F)F +522523,O=C(O)c1c(C(F)(F)F)n(-c2cccc(NC(=O)C3CCCOC3)c2)nc1,382.10201,[M-H]-,15.0,test,O=C(O)c1cnn(-c2cccc(NC(=O)C3CCCOC3)c2)c1C(F)(F)F +522524,O=C(O)c1c(C(F)(F)F)n(-c2cccc(NC(=O)C3CCCOC3)c2)nc1,382.10201,[M-H]-,20.0,test,O=C(O)c1cnn(-c2cccc(NC(=O)C3CCCOC3)c2)c1C(F)(F)F +522525,O=C(O)c1c(C(F)(F)F)n(-c2cccc(NC(=O)C3CCCOC3)c2)nc1,382.10201,[M-H]-,60.0,test,O=C(O)c1cnn(-c2cccc(NC(=O)C3CCCOC3)c2)c1C(F)(F)F +522526,O=C(O)c1c(C(F)(F)F)n(-c2cccc(NC(=O)C3CCCOC3)c2)nc1,382.10201,[M-H]-,15.0,test,O=C(O)c1cnn(-c2cccc(NC(=O)C3CCCOC3)c2)c1C(F)(F)F +522527,O=C(O)c1c(C(F)(F)F)n(-c2cccc(NC(=O)C3CCCOC3)c2)nc1,382.10201,[M-H]-,20.0,test,O=C(O)c1cnn(-c2cccc(NC(=O)C3CCCOC3)c2)c1C(F)(F)F +522528,O=C(O)c1c(C(F)(F)F)n(-c2cccc(NC(=O)C3CCCOC3)c2)nc1,428.10749,[M+FA]-,20.0,test,O=C(O)c1cnn(-c2cccc(NC(=O)C3CCCOC3)c2)c1C(F)(F)F +522529,O=C(O)c1c(C(F)(F)F)n(-c2cccc(NC(=O)C3CCCOC3)c2)nc1,428.10749,[M+FA]-,20.0,test,O=C(O)c1cnn(-c2cccc(NC(=O)C3CCCOC3)c2)c1C(F)(F)F +522530,O=C(O)c1c(C(F)(F)F)n(-c2cccc(NC(=O)C3CCCOC3)c2)nc1,428.10749,[M+FA]-,60.0,test,O=C(O)c1cnn(-c2cccc(NC(=O)C3CCCOC3)c2)c1C(F)(F)F +522531,O=C(O)c1c(C(F)(F)F)n(-c2cccc(NC(=O)C3CCCOC3)c2)nc1,428.10749,[M+FA]-,15.0,test,O=C(O)c1cnn(-c2cccc(NC(=O)C3CCCOC3)c2)c1C(F)(F)F +522532,O=C(O)c1c(C(F)(F)F)n(-c2cccc(NC(=O)C3CCCOC3)c2)nc1,428.10749,[M+FA]-,20.0,test,O=C(O)c1cnn(-c2cccc(NC(=O)C3CCCOC3)c2)c1C(F)(F)F +522533,O=C(O)c1c(C(F)(F)F)n(-c2cccc(NC(=O)C3CCCOC3)c2)nc1,384.11657,[M+H]+,20.0,test,O=C(O)c1cnn(-c2cccc(NC(=O)C3CCCOC3)c2)c1C(F)(F)F +522534,O=C(O)c1c(C(F)(F)F)n(-c2cccc(NC(=O)C3CCCOC3)c2)nc1,384.11657,[M+H]+,20.0,test,O=C(O)c1cnn(-c2cccc(NC(=O)C3CCCOC3)c2)c1C(F)(F)F +522535,O=C(O)c1c(C(F)(F)F)n(-c2cccc(NC(=O)C3CCCOC3)c2)nc1,384.11657,[M+H]+,60.0,test,O=C(O)c1cnn(-c2cccc(NC(=O)C3CCCOC3)c2)c1C(F)(F)F +522536,O=C(O)c1c(C(F)(F)F)n(-c2cccc(NC(=O)C3CCCOC3)c2)nc1,384.11657,[M+H]+,15.0,test,O=C(O)c1cnn(-c2cccc(NC(=O)C3CCCOC3)c2)c1C(F)(F)F +522537,O=C(O)c1c(C(F)(F)F)n(-c2cccc(NC(=O)C3CCCOC3)c2)nc1,384.11657,[M+H]+,20.0,test,O=C(O)c1cnn(-c2cccc(NC(=O)C3CCCOC3)c2)c1C(F)(F)F +522538,COC(=O)c1cn(CC(=O)NC2(c3ccc(OC(F)(F)F)cc3)CC2)nc1,384.11657,[M+H]+,20.0,test,COC(=O)c1cnn(CC(=O)NC2(c3ccc(OC(F)(F)F)cc3)CC2)c1 +522539,COC(=O)c1cn(CC(=O)NC2(c3ccc(OC(F)(F)F)cc3)CC2)nc1,384.11657,[M+H]+,20.0,test,COC(=O)c1cnn(CC(=O)NC2(c3ccc(OC(F)(F)F)cc3)CC2)c1 +522540,COC(=O)c1cn(CC(=O)NC2(c3ccc(OC(F)(F)F)cc3)CC2)nc1,384.11657,[M+H]+,60.0,test,COC(=O)c1cnn(CC(=O)NC2(c3ccc(OC(F)(F)F)cc3)CC2)c1 +522541,COC(=O)c1cn(CC(=O)NC2(c3ccc(OC(F)(F)F)cc3)CC2)nc1,384.11657,[M+H]+,30.0,test,COC(=O)c1cnn(CC(=O)NC2(c3ccc(OC(F)(F)F)cc3)CC2)c1 +522542,COC(=O)c1cn(CC(=O)NC2(c3ccc(OC(F)(F)F)cc3)CC2)nc1,384.11657,[M+H]+,20.0,test,COC(=O)c1cnn(CC(=O)NC2(c3ccc(OC(F)(F)F)cc3)CC2)c1 +522543,C[C@H]1COC2(CCN(c3nc(=O)c4c(s3)c([N+](=O)[O-])cc(C(F)(F)F)c4)CC2)O1,432.08355,[M+H]+,20.0,test,C[C@H]1COC2(CCN(c3nc(=O)c4cc(C(F)(F)F)cc([N+](=O)[O-])c4s3)CC2)O1 +522544,C[C@H]1COC2(CCN(c3nc(=O)c4c(s3)c([N+](=O)[O-])cc(C(F)(F)F)c4)CC2)O1,432.08355,[M+H]+,20.0,test,C[C@H]1COC2(CCN(c3nc(=O)c4cc(C(F)(F)F)cc([N+](=O)[O-])c4s3)CC2)O1 +522545,C[C@H]1COC2(CCN(c3nc(=O)c4c(s3)c([N+](=O)[O-])cc(C(F)(F)F)c4)CC2)O1,432.08355,[M+H]+,60.0,test,C[C@H]1COC2(CCN(c3nc(=O)c4cc(C(F)(F)F)cc([N+](=O)[O-])c4s3)CC2)O1 +522546,C[C@H]1COC2(CCN(c3nc(=O)c4c(s3)c([N+](=O)[O-])cc(C(F)(F)F)c4)CC2)O1,432.08355,[M+H]+,15.0,test,C[C@H]1COC2(CCN(c3nc(=O)c4cc(C(F)(F)F)cc([N+](=O)[O-])c4s3)CC2)O1 +522547,C[C@H]1COC2(CCN(c3nc(=O)c4c(s3)c([N+](=O)[O-])cc(C(F)(F)F)c4)CC2)O1,432.08355,[M+H]+,20.0,test,C[C@H]1COC2(CCN(c3nc(=O)c4cc(C(F)(F)F)cc([N+](=O)[O-])c4s3)CC2)O1 +522548,CC1COC2(CCN(c3nc(=O)c4c(s3)c([N+](=O)[O-])cc(C(F)(F)F)c4)CC2)O1,432.08355,[M+H]+,20.0,test,CC1COC2(CCN(c3nc(=O)c4cc(C(F)(F)F)cc([N+](=O)[O-])c4s3)CC2)O1 +522549,CC1COC2(CCN(c3nc(=O)c4c(s3)c([N+](=O)[O-])cc(C(F)(F)F)c4)CC2)O1,432.08355,[M+H]+,20.0,test,CC1COC2(CCN(c3nc(=O)c4cc(C(F)(F)F)cc([N+](=O)[O-])c4s3)CC2)O1 +522550,CC1COC2(CCN(c3nc(=O)c4c(s3)c([N+](=O)[O-])cc(C(F)(F)F)c4)CC2)O1,432.08355,[M+H]+,60.0,test,CC1COC2(CCN(c3nc(=O)c4cc(C(F)(F)F)cc([N+](=O)[O-])c4s3)CC2)O1 +522551,CC1COC2(CCN(c3nc(=O)c4c(s3)c([N+](=O)[O-])cc(C(F)(F)F)c4)CC2)O1,432.08355,[M+H]+,30.0,test,CC1COC2(CCN(c3nc(=O)c4cc(C(F)(F)F)cc([N+](=O)[O-])c4s3)CC2)O1 +522552,CC1COC2(CCN(c3nc(=O)c4c(s3)c([N+](=O)[O-])cc(C(F)(F)F)c4)CC2)O1,432.08355,[M+H]+,20.0,test,CC1COC2(CCN(c3nc(=O)c4cc(C(F)(F)F)cc([N+](=O)[O-])c4s3)CC2)O1 +522553,Cc1cccc2nnc(N3CCN(C(=O)c4ccc(C(F)(F)F)s4)CC3)n12,396.11004,[M+H]+,20.0,test,Cc1cccc2nnc(N3CCN(C(=O)c4ccc(C(F)(F)F)s4)CC3)n12 +522554,Cc1cccc2nnc(N3CCN(C(=O)c4ccc(C(F)(F)F)s4)CC3)n12,396.11004,[M+H]+,20.0,test,Cc1cccc2nnc(N3CCN(C(=O)c4ccc(C(F)(F)F)s4)CC3)n12 +522555,Cc1cccc2nnc(N3CCN(C(=O)c4ccc(C(F)(F)F)s4)CC3)n12,396.11004,[M+H]+,60.0,test,Cc1cccc2nnc(N3CCN(C(=O)c4ccc(C(F)(F)F)s4)CC3)n12 +522556,Cc1cccc2nnc(N3CCN(C(=O)c4ccc(C(F)(F)F)s4)CC3)n12,396.11004,[M+H]+,20.0,test,Cc1cccc2nnc(N3CCN(C(=O)c4ccc(C(F)(F)F)s4)CC3)n12 +522557,Cc1cccc2nnc(N3CCN(C(=O)c4ccc(C(F)(F)F)s4)CC3)n12,396.11004,[M+H]+,45.0,test,Cc1cccc2nnc(N3CCN(C(=O)c4ccc(C(F)(F)F)s4)CC3)n12 +522558,Cc1ccc(C(=O)N2CCN(c3nnc4ccc(C(F)(F)F)cn34)CC2)s1,396.11004,[M+H]+,20.0,test,Cc1ccc(C(=O)N2CCN(c3nnc4ccc(C(F)(F)F)cn34)CC2)s1 +522559,Cc1ccc(C(=O)N2CCN(c3nnc4ccc(C(F)(F)F)cn34)CC2)s1,396.11004,[M+H]+,20.0,test,Cc1ccc(C(=O)N2CCN(c3nnc4ccc(C(F)(F)F)cn34)CC2)s1 +522560,Cc1ccc(C(=O)N2CCN(c3nnc4ccc(C(F)(F)F)cn34)CC2)s1,396.11004,[M+H]+,60.0,test,Cc1ccc(C(=O)N2CCN(c3nnc4ccc(C(F)(F)F)cn34)CC2)s1 +522561,Cc1ccc(C(=O)N2CCN(c3nnc4ccc(C(F)(F)F)cn34)CC2)s1,396.11004,[M+H]+,30.0,test,Cc1ccc(C(=O)N2CCN(c3nnc4ccc(C(F)(F)F)cn34)CC2)s1 +522562,Cc1ccc(C(=O)N2CCN(c3nnc4ccc(C(F)(F)F)cn34)CC2)s1,396.11004,[M+H]+,20.0,test,Cc1ccc(C(=O)N2CCN(c3nnc4ccc(C(F)(F)F)cn34)CC2)s1 +522563,Cc1ccc(C(=O)N2CCN(c3nnc4ccc(C(F)(F)F)cn34)CC2)s1,396.11004,[M+H]+,30.0,test,Cc1ccc(C(=O)N2CCN(c3nnc4ccc(C(F)(F)F)cn34)CC2)s1 +522564,Cc1ccc(C(=O)N2CCN(c3nnc4ccc(C(F)(F)F)cn34)CC2)s1,396.11004,[M+H]+,60.0,test,Cc1ccc(C(=O)N2CCN(c3nnc4ccc(C(F)(F)F)cn34)CC2)s1 +522565,Cc1ccc(C(=O)N2CCN(c3nnc4ccc(C(F)(F)F)cn34)CC2)s1,396.11004,[M+H]+,20.0,test,Cc1ccc(C(=O)N2CCN(c3nnc4ccc(C(F)(F)F)cn34)CC2)s1 +522566,CC(Cn1ncc2ccccc21)C(=O)Nc1ccc(F)cc1,296.12046,[M-H]-,20.0,test,CC(Cn1ncc2ccccc21)C(=O)Nc1ccc(F)cc1 +522567,CC(Cn1ncc2ccccc21)C(=O)Nc1ccc(F)cc1,296.12046,[M-H]-,20.0,test,CC(Cn1ncc2ccccc21)C(=O)Nc1ccc(F)cc1 +522568,CC(Cn1ncc2ccccc21)C(=O)Nc1ccc(F)cc1,296.12046,[M-H]-,60.0,test,CC(Cn1ncc2ccccc21)C(=O)Nc1ccc(F)cc1 +522569,CC(Cn1ncc2ccccc21)C(=O)Nc1ccc(F)cc1,296.12046,[M-H]-,30.0,test,CC(Cn1ncc2ccccc21)C(=O)Nc1ccc(F)cc1 +522570,CC(Cn1ncc2ccccc21)C(=O)Nc1ccc(F)cc1,296.12046,[M-H]-,20.0,test,CC(Cn1ncc2ccccc21)C(=O)Nc1ccc(F)cc1 +522571,CC(Cn1ncc2ccccc21)C(=O)Nc1ccc(F)cc1,296.12046,[M-H]-,60.0,test,CC(Cn1ncc2ccccc21)C(=O)Nc1ccc(F)cc1 +522572,CC(Cn1ncc2ccccc21)C(=O)Nc1ccc(F)cc1,296.12046,[M-H]-,30.0,test,CC(Cn1ncc2ccccc21)C(=O)Nc1ccc(F)cc1 +522573,CC(Cn1ncc2ccccc21)C(=O)Nc1ccc(F)cc1,296.12046,[M-H]-,20.0,test,CC(Cn1ncc2ccccc21)C(=O)Nc1ccc(F)cc1 +522574,CC(Cn1ncc2ccccc21)C(=O)Nc1ccc(F)cc1,332.09714,[M+Cl]-,20.0,test,CC(Cn1ncc2ccccc21)C(=O)Nc1ccc(F)cc1 +522575,CC(Cn1ncc2ccccc21)C(=O)Nc1ccc(F)cc1,332.09714,[M+Cl]-,20.0,test,CC(Cn1ncc2ccccc21)C(=O)Nc1ccc(F)cc1 +522576,CC(Cn1ncc2ccccc21)C(=O)Nc1ccc(F)cc1,332.09714,[M+Cl]-,15.0,test,CC(Cn1ncc2ccccc21)C(=O)Nc1ccc(F)cc1 +522577,CC(Cn1ncc2ccccc21)C(=O)Nc1ccc(F)cc1,332.09714,[M+Cl]-,20.0,test,CC(Cn1ncc2ccccc21)C(=O)Nc1ccc(F)cc1 +522578,CC(Cn1ncc2ccccc21)C(=O)Nc1ccc(F)cc1,342.12594,[M+FA]-,20.0,test,CC(Cn1ncc2ccccc21)C(=O)Nc1ccc(F)cc1 +522579,CC(Cn1ncc2ccccc21)C(=O)Nc1ccc(F)cc1,342.12594,[M+FA]-,20.0,test,CC(Cn1ncc2ccccc21)C(=O)Nc1ccc(F)cc1 +522580,CC(Cn1ncc2ccccc21)C(=O)Nc1ccc(F)cc1,342.12594,[M+FA]-,60.0,test,CC(Cn1ncc2ccccc21)C(=O)Nc1ccc(F)cc1 +522581,CC(Cn1ncc2ccccc21)C(=O)Nc1ccc(F)cc1,342.12594,[M+FA]-,15.0,test,CC(Cn1ncc2ccccc21)C(=O)Nc1ccc(F)cc1 +522582,CC(Cn1ncc2ccccc21)C(=O)Nc1ccc(F)cc1,342.12594,[M+FA]-,20.0,test,CC(Cn1ncc2ccccc21)C(=O)Nc1ccc(F)cc1 +522583,CC(Cn1ncc2ccccc21)C(=O)Nc1ccc(F)cc1,298.13502,[M+H]+,20.0,test,CC(Cn1ncc2ccccc21)C(=O)Nc1ccc(F)cc1 +522584,CC(Cn1ncc2ccccc21)C(=O)Nc1ccc(F)cc1,298.13502,[M+H]+,20.0,test,CC(Cn1ncc2ccccc21)C(=O)Nc1ccc(F)cc1 +522585,CC(Cn1ncc2ccccc21)C(=O)Nc1ccc(F)cc1,298.13502,[M+H]+,60.0,test,CC(Cn1ncc2ccccc21)C(=O)Nc1ccc(F)cc1 +522586,CC(Cn1ncc2ccccc21)C(=O)Nc1ccc(F)cc1,298.13502,[M+H]+,15.0,test,CC(Cn1ncc2ccccc21)C(=O)Nc1ccc(F)cc1 +522587,CC(Cn1ncc2ccccc21)C(=O)Nc1ccc(F)cc1,298.13502,[M+H]+,20.0,test,CC(Cn1ncc2ccccc21)C(=O)Nc1ccc(F)cc1 +522588,CC(Cn1ncc2ccccc21)C(=O)Nc1ccc(F)cc1,298.13502,[M+H]+,60.0,test,CC(Cn1ncc2ccccc21)C(=O)Nc1ccc(F)cc1 +522589,CC(Cn1ncc2ccccc21)C(=O)Nc1ccc(F)cc1,298.13502,[M+H]+,15.0,test,CC(Cn1ncc2ccccc21)C(=O)Nc1ccc(F)cc1 +522590,CC(Cn1ncc2ccccc21)C(=O)Nc1ccc(F)cc1,298.13502,[M+H]+,20.0,test,CC(Cn1ncc2ccccc21)C(=O)Nc1ccc(F)cc1 +522591,CC[C@H](N)c1nc2cccc(F)c2c(=O)n1-c1ccccc1,298.13502,[M+H]+,20.0,test,CC[C@H](N)c1nc2cccc(F)c2c(=O)n1-c1ccccc1 +522592,CC[C@H](N)c1nc2cccc(F)c2c(=O)n1-c1ccccc1,298.13502,[M+H]+,20.0,test,CC[C@H](N)c1nc2cccc(F)c2c(=O)n1-c1ccccc1 +522593,CC[C@H](N)c1nc2cccc(F)c2c(=O)n1-c1ccccc1,298.13502,[M+H]+,60.0,test,CC[C@H](N)c1nc2cccc(F)c2c(=O)n1-c1ccccc1 +522594,CC[C@H](N)c1nc2cccc(F)c2c(=O)n1-c1ccccc1,298.13502,[M+H]+,30.0,test,CC[C@H](N)c1nc2cccc(F)c2c(=O)n1-c1ccccc1 +522595,CC[C@H](N)c1nc2cccc(F)c2c(=O)n1-c1ccccc1,298.13502,[M+H]+,20.0,test,CC[C@H](N)c1nc2cccc(F)c2c(=O)n1-c1ccccc1 +522596,CC[C@H](N)c1nc2cccc(F)c2c(=O)n1-c1ccccc1,298.13502,[M+H]+,20.0,test,CC[C@H](N)c1nc2cccc(F)c2c(=O)n1-c1ccccc1 +522597,CC[C@H](N)c1nc2cccc(F)c2c(=O)n1-c1ccccc1,298.13502,[M+H]+,60.0,test,CC[C@H](N)c1nc2cccc(F)c2c(=O)n1-c1ccccc1 +522598,CC[C@H](N)c1nc2cccc(F)c2c(=O)n1-c1ccccc1,298.13502,[M+H]+,30.0,test,CC[C@H](N)c1nc2cccc(F)c2c(=O)n1-c1ccccc1 +522599,N#Cc1cc(CSc2nc(O)cc(=O)n2C2CCCC2)c(F)cc1,344.08745,[M-H]-,20.0,test,N#Cc1ccc(F)c(CSc2nc(O)cc(=O)n2C2CCCC2)c1 +522600,N#Cc1cc(CSc2nc(O)cc(=O)n2C2CCCC2)c(F)cc1,344.08745,[M-H]-,20.0,test,N#Cc1ccc(F)c(CSc2nc(O)cc(=O)n2C2CCCC2)c1 +522601,N#Cc1cc(CSc2nc(O)cc(=O)n2C2CCCC2)c(F)cc1,344.08745,[M-H]-,60.0,test,N#Cc1ccc(F)c(CSc2nc(O)cc(=O)n2C2CCCC2)c1 +522602,N#Cc1cc(CSc2nc(O)cc(=O)n2C2CCCC2)c(F)cc1,344.08745,[M-H]-,15.0,test,N#Cc1ccc(F)c(CSc2nc(O)cc(=O)n2C2CCCC2)c1 +522603,N#Cc1cc(CSc2nc(O)cc(=O)n2C2CCCC2)c(F)cc1,344.08745,[M-H]-,20.0,test,N#Cc1ccc(F)c(CSc2nc(O)cc(=O)n2C2CCCC2)c1 +522604,N#Cc1cc(CSc2nc(O)cc(=O)n2C2CCCC2)c(F)cc1,344.08745,[M-H]-,60.0,test,N#Cc1ccc(F)c(CSc2nc(O)cc(=O)n2C2CCCC2)c1 +522605,N#Cc1cc(CSc2nc(O)cc(=O)n2C2CCCC2)c(F)cc1,344.08745,[M-H]-,15.0,test,N#Cc1ccc(F)c(CSc2nc(O)cc(=O)n2C2CCCC2)c1 +522606,N#Cc1cc(CSc2nc(O)cc(=O)n2C2CCCC2)c(F)cc1,344.08745,[M-H]-,20.0,test,N#Cc1ccc(F)c(CSc2nc(O)cc(=O)n2C2CCCC2)c1 +522607,N#Cc1cc(CSc2nc(O)cc(=O)n2C2CCCC2)c(F)cc1,346.102,[M+H]+,20.0,test,N#Cc1ccc(F)c(CSc2nc(O)cc(=O)n2C2CCCC2)c1 +522608,N#Cc1cc(CSc2nc(O)cc(=O)n2C2CCCC2)c(F)cc1,346.102,[M+H]+,20.0,test,N#Cc1ccc(F)c(CSc2nc(O)cc(=O)n2C2CCCC2)c1 +522609,N#Cc1cc(CSc2nc(O)cc(=O)n2C2CCCC2)c(F)cc1,346.102,[M+H]+,60.0,test,N#Cc1ccc(F)c(CSc2nc(O)cc(=O)n2C2CCCC2)c1 +522610,N#Cc1cc(CSc2nc(O)cc(=O)n2C2CCCC2)c(F)cc1,346.102,[M+H]+,15.0,test,N#Cc1ccc(F)c(CSc2nc(O)cc(=O)n2C2CCCC2)c1 +522611,N#Cc1cc(CSc2nc(O)cc(=O)n2C2CCCC2)c(F)cc1,346.102,[M+H]+,20.0,test,N#Cc1ccc(F)c(CSc2nc(O)cc(=O)n2C2CCCC2)c1 +522612,O=C(c1csc(-c2ccc(F)cc2)n1)N1CCN(C2CC2)C(=O)C1,346.102,[M+H]+,20.0,test,O=C(c1csc(-c2ccc(F)cc2)n1)N1CCN(C2CC2)C(=O)C1 +522613,O=C(c1csc(-c2ccc(F)cc2)n1)N1CCN(C2CC2)C(=O)C1,346.102,[M+H]+,20.0,test,O=C(c1csc(-c2ccc(F)cc2)n1)N1CCN(C2CC2)C(=O)C1 +522614,O=C(c1csc(-c2ccc(F)cc2)n1)N1CCN(C2CC2)C(=O)C1,346.102,[M+H]+,60.0,test,O=C(c1csc(-c2ccc(F)cc2)n1)N1CCN(C2CC2)C(=O)C1 +522615,O=C(c1csc(-c2ccc(F)cc2)n1)N1CCN(C2CC2)C(=O)C1,346.102,[M+H]+,30.0,test,O=C(c1csc(-c2ccc(F)cc2)n1)N1CCN(C2CC2)C(=O)C1 +522616,O=C(c1csc(-c2ccc(F)cc2)n1)N1CCN(C2CC2)C(=O)C1,346.102,[M+H]+,20.0,test,O=C(c1csc(-c2ccc(F)cc2)n1)N1CCN(C2CC2)C(=O)C1 +522617,CNCc1cn(S(=O)(=O)c2cnccc2)c(-c2ccccc2F)c1,346.102,[M+H]+,20.0,test,CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1 +522618,CNCc1cn(S(=O)(=O)c2cnccc2)c(-c2ccccc2F)c1,346.102,[M+H]+,20.0,test,CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1 +522619,CNCc1cn(S(=O)(=O)c2cnccc2)c(-c2ccccc2F)c1,346.102,[M+H]+,60.0,test,CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1 +522620,CNCc1cn(S(=O)(=O)c2cnccc2)c(-c2ccccc2F)c1,346.102,[M+H]+,15.0,test,CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1 +522621,CNCc1cn(S(=O)(=O)c2cnccc2)c(-c2ccccc2F)c1,346.102,[M+H]+,20.0,test,CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1 +522622,CNCc1cn(S(=O)(=O)c2cnccc2)c(-c2ccccc2F)c1,346.102,[M+H]+,20.0,test,CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1 +522623,CNCc1cn(S(=O)(=O)c2cnccc2)c(-c2ccccc2F)c1,346.102,[M+H]+,20.0,test,CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1 +522624,CNCc1cn(S(=O)(=O)c2cnccc2)c(-c2ccccc2F)c1,346.102,[M+H]+,60.0,test,CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1 +522625,CNCc1cn(S(=O)(=O)c2cnccc2)c(-c2ccccc2F)c1,346.102,[M+H]+,15.0,test,CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1 +522626,CNCc1cn(S(=O)(=O)c2cnccc2)c(-c2ccccc2F)c1,346.102,[M+H]+,20.0,test,CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1 +522627,CNCc1cn(S(=O)(=O)c2cnccc2)c(-c2ccccc2F)c1,346.102,[M+H]+,20.0,test,CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1 +522628,CNCc1cn(S(=O)(=O)c2cnccc2)c(-c2ccccc2F)c1,346.102,[M+H]+,20.0,test,CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1 +522629,CNCc1cn(S(=O)(=O)c2cnccc2)c(-c2ccccc2F)c1,346.102,[M+H]+,60.0,test,CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1 +522630,CNCc1cn(S(=O)(=O)c2cnccc2)c(-c2ccccc2F)c1,346.102,[M+H]+,15.0,test,CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1 +522631,CNCc1cn(S(=O)(=O)c2cnccc2)c(-c2ccccc2F)c1,346.102,[M+H]+,20.0,test,CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1 +522632,CNCc1cn(S(=O)(=O)c2cnccc2)c(-c2ccccc2F)c1,346.102,[M+H]+,60.0,test,CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1 +522633,CNCc1cn(S(=O)(=O)c2cnccc2)c(-c2ccccc2F)c1,346.102,[M+H]+,15.0,test,CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1 +522634,CNCc1cn(S(=O)(=O)c2cnccc2)c(-c2ccccc2F)c1,346.102,[M+H]+,20.0,test,CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1 +522635,CNCc1cn(S(=O)(=O)c2cnccc2)c(-c2ccccc2F)c1,346.102,[M+H]+,20.0,test,CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1 +522636,CNCc1cn(S(=O)(=O)c2cnccc2)c(-c2ccccc2F)c1,346.102,[M+H]+,20.0,test,CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1 +522637,CNCc1cn(S(=O)(=O)c2cnccc2)c(-c2ccccc2F)c1,346.102,[M+H]+,60.0,test,CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1 +522638,CNCc1cn(S(=O)(=O)c2cnccc2)c(-c2ccccc2F)c1,346.102,[M+H]+,15.0,test,CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1 +522639,CNCc1cn(S(=O)(=O)c2cnccc2)c(-c2ccccc2F)c1,346.102,[M+H]+,20.0,test,CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1 +522640,COc1c(F)cc(C(=O)NCC(c2cccs2)n2cccn2)cc1,344.08745,[M-H]-,20.0,test,COc1ccc(C(=O)NCC(c2cccs2)n2cccn2)cc1F +522641,COc1c(F)cc(C(=O)NCC(c2cccs2)n2cccn2)cc1,344.08745,[M-H]-,20.0,test,COc1ccc(C(=O)NCC(c2cccs2)n2cccn2)cc1F +522642,COc1c(F)cc(C(=O)NCC(c2cccs2)n2cccn2)cc1,344.08745,[M-H]-,60.0,test,COc1ccc(C(=O)NCC(c2cccs2)n2cccn2)cc1F +522643,COc1c(F)cc(C(=O)NCC(c2cccs2)n2cccn2)cc1,344.08745,[M-H]-,30.0,test,COc1ccc(C(=O)NCC(c2cccs2)n2cccn2)cc1F +522644,COc1c(F)cc(C(=O)NCC(c2cccs2)n2cccn2)cc1,344.08745,[M-H]-,20.0,test,COc1ccc(C(=O)NCC(c2cccs2)n2cccn2)cc1F +522645,COc1c(F)cc(C(=O)NCC(c2cccs2)n2cccn2)cc1,346.102,[M+H]+,20.0,test,COc1ccc(C(=O)NCC(c2cccs2)n2cccn2)cc1F +522646,COc1c(F)cc(C(=O)NCC(c2cccs2)n2cccn2)cc1,346.102,[M+H]+,20.0,test,COc1ccc(C(=O)NCC(c2cccs2)n2cccn2)cc1F +522647,COc1c(F)cc(C(=O)NCC(c2cccs2)n2cccn2)cc1,346.102,[M+H]+,60.0,test,COc1ccc(C(=O)NCC(c2cccs2)n2cccn2)cc1F +522648,COc1c(F)cc(C(=O)NCC(c2cccs2)n2cccn2)cc1,346.102,[M+H]+,15.0,test,COc1ccc(C(=O)NCC(c2cccs2)n2cccn2)cc1F +522649,COc1c(F)cc(C(=O)NCC(c2cccs2)n2cccn2)cc1,346.102,[M+H]+,20.0,test,COc1ccc(C(=O)NCC(c2cccs2)n2cccn2)cc1F +522650,CCOc1cn(-c2ccc(F)cc2)nc1C(=O)NCc1cccs1,346.102,[M+H]+,20.0,test,CCOc1cn(-c2ccc(F)cc2)nc1C(=O)NCc1cccs1 +522651,CCOc1cn(-c2ccc(F)cc2)nc1C(=O)NCc1cccs1,346.102,[M+H]+,20.0,test,CCOc1cn(-c2ccc(F)cc2)nc1C(=O)NCc1cccs1 +522652,CCOc1cn(-c2ccc(F)cc2)nc1C(=O)NCc1cccs1,346.102,[M+H]+,60.0,test,CCOc1cn(-c2ccc(F)cc2)nc1C(=O)NCc1cccs1 +522653,CCOc1cn(-c2ccc(F)cc2)nc1C(=O)NCc1cccs1,346.102,[M+H]+,15.0,test,CCOc1cn(-c2ccc(F)cc2)nc1C(=O)NCc1cccs1 +522654,CCOc1cn(-c2ccc(F)cc2)nc1C(=O)NCc1cccs1,346.102,[M+H]+,20.0,test,CCOc1cn(-c2ccc(F)cc2)nc1C(=O)NCc1cccs1 +522655,Cn1nccc1-c1ccc(CNC(=O)CSc2ccc(F)cc2)o1,344.08745,[M-H]-,20.0,test,Cn1nccc1-c1ccc(CNC(=O)CSc2ccc(F)cc2)o1 +522656,Cn1nccc1-c1ccc(CNC(=O)CSc2ccc(F)cc2)o1,344.08745,[M-H]-,20.0,test,Cn1nccc1-c1ccc(CNC(=O)CSc2ccc(F)cc2)o1 +522657,Cn1nccc1-c1ccc(CNC(=O)CSc2ccc(F)cc2)o1,344.08745,[M-H]-,60.0,test,Cn1nccc1-c1ccc(CNC(=O)CSc2ccc(F)cc2)o1 +522658,Cn1nccc1-c1ccc(CNC(=O)CSc2ccc(F)cc2)o1,344.08745,[M-H]-,30.0,test,Cn1nccc1-c1ccc(CNC(=O)CSc2ccc(F)cc2)o1 +522659,Cn1nccc1-c1ccc(CNC(=O)CSc2ccc(F)cc2)o1,344.08745,[M-H]-,20.0,test,Cn1nccc1-c1ccc(CNC(=O)CSc2ccc(F)cc2)o1 +522660,Cn1nccc1-c1ccc(CNC(=O)CSc2ccc(F)cc2)o1,344.08745,[M-H]-,20.0,test,Cn1nccc1-c1ccc(CNC(=O)CSc2ccc(F)cc2)o1 +522661,Cn1nccc1-c1ccc(CNC(=O)CSc2ccc(F)cc2)o1,344.08745,[M-H]-,30.0,test,Cn1nccc1-c1ccc(CNC(=O)CSc2ccc(F)cc2)o1 +522662,Cn1nccc1-c1ccc(CNC(=O)CSc2ccc(F)cc2)o1,344.08745,[M-H]-,60.0,test,Cn1nccc1-c1ccc(CNC(=O)CSc2ccc(F)cc2)o1 +522663,Cn1nccc1-c1ccc(CNC(=O)CSc2ccc(F)cc2)o1,390.09293,[M+FA]-,20.0,test,Cn1nccc1-c1ccc(CNC(=O)CSc2ccc(F)cc2)o1 +522664,Cn1nccc1-c1ccc(CNC(=O)CSc2ccc(F)cc2)o1,390.09293,[M+FA]-,20.0,test,Cn1nccc1-c1ccc(CNC(=O)CSc2ccc(F)cc2)o1 +522665,Cn1nccc1-c1ccc(CNC(=O)CSc2ccc(F)cc2)o1,390.09293,[M+FA]-,60.0,test,Cn1nccc1-c1ccc(CNC(=O)CSc2ccc(F)cc2)o1 +522666,Cn1nccc1-c1ccc(CNC(=O)CSc2ccc(F)cc2)o1,390.09293,[M+FA]-,15.0,test,Cn1nccc1-c1ccc(CNC(=O)CSc2ccc(F)cc2)o1 +522667,Cn1nccc1-c1ccc(CNC(=O)CSc2ccc(F)cc2)o1,390.09293,[M+FA]-,20.0,test,Cn1nccc1-c1ccc(CNC(=O)CSc2ccc(F)cc2)o1 +522668,Cn1nccc1-c1ccc(CNC(=O)CSc2ccc(F)cc2)o1,390.09293,[M+FA]-,20.0,test,Cn1nccc1-c1ccc(CNC(=O)CSc2ccc(F)cc2)o1 +522669,Cn1nccc1-c1ccc(CNC(=O)CSc2ccc(F)cc2)o1,390.09293,[M+FA]-,60.0,test,Cn1nccc1-c1ccc(CNC(=O)CSc2ccc(F)cc2)o1 +522670,Cn1nccc1-c1ccc(CNC(=O)CSc2ccc(F)cc2)o1,390.09293,[M+FA]-,15.0,test,Cn1nccc1-c1ccc(CNC(=O)CSc2ccc(F)cc2)o1 +522671,Cc1nc(-c2ccco2)sc1CNC(=O)NCc1ccc(F)cc1,344.08745,[M-H]-,20.0,test,Cc1nc(-c2ccco2)sc1CNC(=O)NCc1ccc(F)cc1 +522672,Cc1nc(-c2ccco2)sc1CNC(=O)NCc1ccc(F)cc1,344.08745,[M-H]-,20.0,test,Cc1nc(-c2ccco2)sc1CNC(=O)NCc1ccc(F)cc1 +522673,Cc1nc(-c2ccco2)sc1CNC(=O)NCc1ccc(F)cc1,390.09293,[M+FA]-,20.0,test,Cc1nc(-c2ccco2)sc1CNC(=O)NCc1ccc(F)cc1 +522674,Cc1nc(-c2ccco2)sc1CNC(=O)NCc1ccc(F)cc1,390.09293,[M+FA]-,20.0,test,Cc1nc(-c2ccco2)sc1CNC(=O)NCc1ccc(F)cc1 +522675,Cc1nc(-c2ccco2)sc1CNC(=O)NCc1ccc(F)cc1,390.09293,[M+FA]-,60.0,test,Cc1nc(-c2ccco2)sc1CNC(=O)NCc1ccc(F)cc1 +522676,Cc1nc(-c2ccco2)sc1CNC(=O)NCc1ccc(F)cc1,390.09293,[M+FA]-,15.0,test,Cc1nc(-c2ccco2)sc1CNC(=O)NCc1ccc(F)cc1 +522677,Cc1nc(-c2ccco2)sc1CNC(=O)NCc1ccc(F)cc1,390.09293,[M+FA]-,20.0,test,Cc1nc(-c2ccco2)sc1CNC(=O)NCc1ccc(F)cc1 +522678,Cc1nc(-c2ccco2)sc1CNC(=O)NCc1ccc(F)cc1,390.09293,[M+FA]-,15.0,test,Cc1nc(-c2ccco2)sc1CNC(=O)NCc1ccc(F)cc1 +522679,Cc1nc(-c2ccco2)sc1CNC(=O)NCc1ccc(F)cc1,390.09293,[M+FA]-,20.0,test,Cc1nc(-c2ccco2)sc1CNC(=O)NCc1ccc(F)cc1 +522680,Cc1nc(-c2ccco2)sc1CNC(=O)NCc1ccc(F)cc1,390.09293,[M+FA]-,60.0,test,Cc1nc(-c2ccco2)sc1CNC(=O)NCc1ccc(F)cc1 +522681,Cc1cnc2c(c1SCc1ccccc1F)c(=O)n(C)c(=O)n2C,346.102,[M+H]+,20.0,test,Cc1cnc2c(c1SCc1ccccc1F)c(=O)n(C)c(=O)n2C +522682,Cc1cnc2c(c1SCc1ccccc1F)c(=O)n(C)c(=O)n2C,346.102,[M+H]+,20.0,test,Cc1cnc2c(c1SCc1ccccc1F)c(=O)n(C)c(=O)n2C +522683,Cc1cnc2c(c1SCc1ccccc1F)c(=O)n(C)c(=O)n2C,346.102,[M+H]+,60.0,test,Cc1cnc2c(c1SCc1ccccc1F)c(=O)n(C)c(=O)n2C +522684,Cc1cnc2c(c1SCc1ccccc1F)c(=O)n(C)c(=O)n2C,346.102,[M+H]+,30.0,test,Cc1cnc2c(c1SCc1ccccc1F)c(=O)n(C)c(=O)n2C +522685,Cc1cnc2c(c1SCc1ccccc1F)c(=O)n(C)c(=O)n2C,346.102,[M+H]+,20.0,test,Cc1cnc2c(c1SCc1ccccc1F)c(=O)n(C)c(=O)n2C +522686,Cc1cnc2c(c1SCc1ccccc1F)c(=O)n(C)c(=O)n2C,346.102,[M+H]+,30.0,test,Cc1cnc2c(c1SCc1ccccc1F)c(=O)n(C)c(=O)n2C +522687,Cc1cnc2c(c1SCc1ccccc1F)c(=O)n(C)c(=O)n2C,346.102,[M+H]+,60.0,test,Cc1cnc2c(c1SCc1ccccc1F)c(=O)n(C)c(=O)n2C +522688,Cc1cnc2c(c1SCc1ccccc1F)c(=O)n(C)c(=O)n2C,346.102,[M+H]+,20.0,test,Cc1cnc2c(c1SCc1ccccc1F)c(=O)n(C)c(=O)n2C +522689,Cc1nc(-c2ccco2)sc1CNC(=O)NCc1ccc(F)cc1,346.102,[M+H]+,20.0,test,Cc1nc(-c2ccco2)sc1CNC(=O)NCc1ccc(F)cc1 +522690,Cc1nc(-c2ccco2)sc1CNC(=O)NCc1ccc(F)cc1,346.102,[M+H]+,20.0,test,Cc1nc(-c2ccco2)sc1CNC(=O)NCc1ccc(F)cc1 +522691,Cc1nc(-c2ccco2)sc1CNC(=O)NCc1ccc(F)cc1,346.102,[M+H]+,45.0,test,Cc1nc(-c2ccco2)sc1CNC(=O)NCc1ccc(F)cc1 +522692,Cc1nc(-c2ccco2)sc1CNC(=O)NCc1ccc(F)cc1,346.102,[M+H]+,60.0,test,Cc1nc(-c2ccco2)sc1CNC(=O)NCc1ccc(F)cc1 +522693,Cc1nc(-c2ccco2)sc1CNC(=O)NCc1ccc(F)cc1,346.102,[M+H]+,20.0,test,Cc1nc(-c2ccco2)sc1CNC(=O)NCc1ccc(F)cc1 +522694,Cn1nccc1-c1ccc(CNC(=O)CSc2ccc(F)cc2)o1,346.102,[M+H]+,20.0,test,Cn1nccc1-c1ccc(CNC(=O)CSc2ccc(F)cc2)o1 +522695,Cn1nccc1-c1ccc(CNC(=O)CSc2ccc(F)cc2)o1,346.102,[M+H]+,20.0,test,Cn1nccc1-c1ccc(CNC(=O)CSc2ccc(F)cc2)o1 +522696,Cn1nccc1-c1ccc(CNC(=O)CSc2ccc(F)cc2)o1,346.102,[M+H]+,45.0,test,Cn1nccc1-c1ccc(CNC(=O)CSc2ccc(F)cc2)o1 +522697,Cn1nccc1-c1ccc(CNC(=O)CSc2ccc(F)cc2)o1,346.102,[M+H]+,60.0,test,Cn1nccc1-c1ccc(CNC(=O)CSc2ccc(F)cc2)o1 +522698,Cn1nccc1-c1ccc(CNC(=O)CSc2ccc(F)cc2)o1,346.102,[M+H]+,20.0,test,Cn1nccc1-c1ccc(CNC(=O)CSc2ccc(F)cc2)o1 +522699,CCOc1cn(-c2ccc(F)cc2)nc1C(=O)NCc1cccs1,346.102,[M+H]+,20.0,test,CCOc1cn(-c2ccc(F)cc2)nc1C(=O)NCc1cccs1 +522700,CCOc1cn(-c2ccc(F)cc2)nc1C(=O)NCc1cccs1,346.102,[M+H]+,20.0,test,CCOc1cn(-c2ccc(F)cc2)nc1C(=O)NCc1cccs1 +522701,CCOc1cn(-c2ccc(F)cc2)nc1C(=O)NCc1cccs1,346.102,[M+H]+,60.0,test,CCOc1cn(-c2ccc(F)cc2)nc1C(=O)NCc1cccs1 +522702,CCOc1cn(-c2ccc(F)cc2)nc1C(=O)NCc1cccs1,346.102,[M+H]+,15.0,test,CCOc1cn(-c2ccc(F)cc2)nc1C(=O)NCc1cccs1 +522703,CCOc1cn(-c2ccc(F)cc2)nc1C(=O)NCc1cccs1,346.102,[M+H]+,20.0,test,CCOc1cn(-c2ccc(F)cc2)nc1C(=O)NCc1cccs1 +522704,O=S(=O)(c1cccc(-c2ccccc2)c1)N1CCCn2ncnc12,341.10667,[M+H]+,20.0,test,O=S(=O)(c1cccc(-c2ccccc2)c1)N1CCCn2ncnc21 +522705,O=S(=O)(c1cccc(-c2ccccc2)c1)N1CCCn2ncnc12,341.10667,[M+H]+,20.0,test,O=S(=O)(c1cccc(-c2ccccc2)c1)N1CCCn2ncnc21 +522706,O=S(=O)(c1cccc(-c2ccccc2)c1)N1CCCn2ncnc12,341.10667,[M+H]+,60.0,test,O=S(=O)(c1cccc(-c2ccccc2)c1)N1CCCn2ncnc21 +522707,O=S(=O)(c1cccc(-c2ccccc2)c1)N1CCCn2ncnc12,341.10667,[M+H]+,20.0,test,O=S(=O)(c1cccc(-c2ccccc2)c1)N1CCCn2ncnc21 +522708,O=S(=O)(c1cccc(-c2ccccc2)c1)N1CCCn2ncnc12,341.10667,[M+H]+,45.0,test,O=S(=O)(c1cccc(-c2ccccc2)c1)N1CCCn2ncnc21 +522709,O=S(=O)(c1cccc(-c2ccccc2)c1)N1CCCn2ncnc12,341.10667,[M+H]+,60.0,test,O=S(=O)(c1cccc(-c2ccccc2)c1)N1CCCn2ncnc21 +522710,O=S(=O)(c1cccc(-c2ccccc2)c1)N1CCCn2ncnc12,341.10667,[M+H]+,20.0,test,O=S(=O)(c1cccc(-c2ccccc2)c1)N1CCCn2ncnc21 +522711,O=S(=O)(c1cccc(-c2ccccc2)c1)N1CCCn2ncnc12,341.10667,[M+H]+,45.0,test,O=S(=O)(c1cccc(-c2ccccc2)c1)N1CCCn2ncnc21 +522712,Cc1csc(C(=O)NCCn2ccn3nc(-c4ccco4)cc23)c1,339.09212,[M-H]-,20.0,test,Cc1csc(C(=O)NCCn2ccn3nc(-c4ccco4)cc23)c1 +522713,Cc1csc(C(=O)NCCn2ccn3nc(-c4ccco4)cc23)c1,339.09212,[M-H]-,20.0,test,Cc1csc(C(=O)NCCn2ccn3nc(-c4ccco4)cc23)c1 +522714,Cc1csc(C(=O)NCCn2ccn3nc(-c4ccco4)cc23)c1,339.09212,[M-H]-,60.0,test,Cc1csc(C(=O)NCCn2ccn3nc(-c4ccco4)cc23)c1 +522715,Cc1csc(C(=O)NCCn2ccn3nc(-c4ccco4)cc23)c1,339.09212,[M-H]-,15.0,test,Cc1csc(C(=O)NCCn2ccn3nc(-c4ccco4)cc23)c1 +522716,Cc1csc(C(=O)NCCn2ccn3nc(-c4ccco4)cc23)c1,339.09212,[M-H]-,20.0,test,Cc1csc(C(=O)NCCn2ccn3nc(-c4ccco4)cc23)c1 +522717,Cc1csc(C(=O)NCCn2ccn3nc(-c4ccco4)cc23)c1,385.0976,[M+FA]-,20.0,test,Cc1csc(C(=O)NCCn2ccn3nc(-c4ccco4)cc23)c1 +522718,Cc1csc(C(=O)NCCn2ccn3nc(-c4ccco4)cc23)c1,385.0976,[M+FA]-,20.0,test,Cc1csc(C(=O)NCCn2ccn3nc(-c4ccco4)cc23)c1 +522719,Cc1csc(C(=O)NCCn2ccn3nc(-c4ccco4)cc23)c1,385.0976,[M+FA]-,60.0,test,Cc1csc(C(=O)NCCn2ccn3nc(-c4ccco4)cc23)c1 +522720,Cc1csc(C(=O)NCCn2ccn3nc(-c4ccco4)cc23)c1,385.0976,[M+FA]-,15.0,test,Cc1csc(C(=O)NCCn2ccn3nc(-c4ccco4)cc23)c1 +522721,Cc1csc(C(=O)NCCn2ccn3nc(-c4ccco4)cc23)c1,385.0976,[M+FA]-,20.0,test,Cc1csc(C(=O)NCCn2ccn3nc(-c4ccco4)cc23)c1 +522722,Cc1nc(C(=O)Nc2cc3c(cc2)ncn(C2CC2)c3=O)c(C)s1,341.10667,[M+H]+,20.0,test,Cc1nc(C(=O)Nc2ccc3ncn(C4CC4)c(=O)c3c2)c(C)s1 +522723,Cc1nc(C(=O)Nc2cc3c(cc2)ncn(C2CC2)c3=O)c(C)s1,341.10667,[M+H]+,20.0,test,Cc1nc(C(=O)Nc2ccc3ncn(C4CC4)c(=O)c3c2)c(C)s1 +522724,Cc1nc(C(=O)Nc2cc3c(cc2)ncn(C2CC2)c3=O)c(C)s1,341.10667,[M+H]+,60.0,test,Cc1nc(C(=O)Nc2ccc3ncn(C4CC4)c(=O)c3c2)c(C)s1 +522725,Cc1nc(C(=O)Nc2cc3c(cc2)ncn(C2CC2)c3=O)c(C)s1,341.10667,[M+H]+,15.0,test,Cc1nc(C(=O)Nc2ccc3ncn(C4CC4)c(=O)c3c2)c(C)s1 +522726,Cc1nc(C(=O)Nc2cc3c(cc2)ncn(C2CC2)c3=O)c(C)s1,341.10667,[M+H]+,20.0,test,Cc1nc(C(=O)Nc2ccc3ncn(C4CC4)c(=O)c3c2)c(C)s1 +522727,Cc1nc(C(=O)Nc2cc3c(cc2)ncn(C2CC2)c3=O)c(C)s1,341.10667,[M+H]+,45.0,test,Cc1nc(C(=O)Nc2ccc3ncn(C4CC4)c(=O)c3c2)c(C)s1 +522728,Cc1nc(C(=O)Nc2cc3c(cc2)ncn(C2CC2)c3=O)c(C)s1,341.10667,[M+H]+,60.0,test,Cc1nc(C(=O)Nc2ccc3ncn(C4CC4)c(=O)c3c2)c(C)s1 +522729,Cc1nc(C(=O)Nc2cc3c(cc2)ncn(C2CC2)c3=O)c(C)s1,341.10667,[M+H]+,20.0,test,Cc1nc(C(=O)Nc2ccc3ncn(C4CC4)c(=O)c3c2)c(C)s1 +522730,COc1c(O)ccc(C2NN=C3SC=C(c4ccccc4)N3N2)c1,341.10667,[M+H]+,20.0,test,COc1cc(C2NN=C3SC=C(c4ccccc4)N3N2)ccc1O +522731,COc1c(O)ccc(C2NN=C3SC=C(c4ccccc4)N3N2)c1,341.10667,[M+H]+,20.0,test,COc1cc(C2NN=C3SC=C(c4ccccc4)N3N2)ccc1O +522732,COc1c(O)ccc(C2NN=C3SC=C(c4ccccc4)N3N2)c1,341.10667,[M+H]+,60.0,test,COc1cc(C2NN=C3SC=C(c4ccccc4)N3N2)ccc1O +522733,COc1c(O)ccc(C2NN=C3SC=C(c4ccccc4)N3N2)c1,341.10667,[M+H]+,30.0,test,COc1cc(C2NN=C3SC=C(c4ccccc4)N3N2)ccc1O +522734,COc1c(O)ccc(C2NN=C3SC=C(c4ccccc4)N3N2)c1,341.10667,[M+H]+,20.0,test,COc1cc(C2NN=C3SC=C(c4ccccc4)N3N2)ccc1O +522735,Cc1csc(C(=O)NCCn2ccn3nc(-c4ccco4)cc23)c1,341.10667,[M+H]+,20.0,test,Cc1csc(C(=O)NCCn2ccn3nc(-c4ccco4)cc23)c1 +522736,Cc1csc(C(=O)NCCn2ccn3nc(-c4ccco4)cc23)c1,341.10667,[M+H]+,20.0,test,Cc1csc(C(=O)NCCn2ccn3nc(-c4ccco4)cc23)c1 +522737,Cc1csc(C(=O)NCCn2ccn3nc(-c4ccco4)cc23)c1,341.10667,[M+H]+,60.0,test,Cc1csc(C(=O)NCCn2ccn3nc(-c4ccco4)cc23)c1 +522738,Cc1csc(C(=O)NCCn2ccn3nc(-c4ccco4)cc23)c1,341.10667,[M+H]+,30.0,test,Cc1csc(C(=O)NCCn2ccn3nc(-c4ccco4)cc23)c1 +522739,Cc1csc(C(=O)NCCn2ccn3nc(-c4ccco4)cc23)c1,341.10667,[M+H]+,20.0,test,Cc1csc(C(=O)NCCn2ccn3nc(-c4ccco4)cc23)c1 +522740,Cc1nn(CC(=O)NC2CC2)c(=O)c2c1sc(-c1ccccc1)n2,341.10667,[M+H]+,15.0,test,Cc1nn(CC(=O)NC2CC2)c(=O)c2nc(-c3ccccc3)sc12 +522741,Cc1nn(CC(=O)NC2CC2)c(=O)c2c1sc(-c1ccccc1)n2,341.10667,[M+H]+,15.0,test,Cc1nn(CC(=O)NC2CC2)c(=O)c2nc(-c3ccccc3)sc12 +522742,Cc1nn(CC(=O)NC2CC2)c(=O)c2c1sc(-c1ccccc1)n2,341.10667,[M+H]+,20.0,test,Cc1nn(CC(=O)NC2CC2)c(=O)c2nc(-c3ccccc3)sc12 +522743,Cc1nn(CC(=O)NC2CC2)c(=O)c2c1sc(-c1ccccc1)n2,341.10667,[M+H]+,60.0,test,Cc1nn(CC(=O)NC2CC2)c(=O)c2nc(-c3ccccc3)sc12 +522744,Cc1nn(CC(=O)NC2CC2)c(=O)c2c1sc(-c1ccccc1)n2,341.10667,[M+H]+,15.0,test,Cc1nn(CC(=O)NC2CC2)c(=O)c2nc(-c3ccccc3)sc12 +522745,CCc1ccc(C(=O)NC(=S)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1,339.09212,[M-H]-,15.0,test,CCc1ccc(C(=O)NC(=S)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1 +522746,CCc1ccc(C(=O)NC(=S)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1,339.09212,[M-H]-,15.0,test,CCc1ccc(C(=O)NC(=S)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1 +522747,CCc1ccc(C(=O)NC(=S)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1,339.09212,[M-H]-,20.0,test,CCc1ccc(C(=O)NC(=S)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1 +522748,CCc1ccc(C(=O)NC(=S)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1,339.09212,[M-H]-,60.0,test,CCc1ccc(C(=O)NC(=S)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1 +522749,CCc1ccc(C(=O)NC(=S)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1,339.09212,[M-H]-,15.0,test,CCc1ccc(C(=O)NC(=S)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1 +522750,CCCC(=O)NC(=S)Nc1cccc(-c2nc3ncccc3o2)c1,339.09212,[M-H]-,20.0,test,CCCC(=O)NC(=S)Nc1cccc(-c2nc3ncccc3o2)c1 +522751,CCCC(=O)NC(=S)Nc1cccc(-c2nc3ncccc3o2)c1,339.09212,[M-H]-,20.0,test,CCCC(=O)NC(=S)Nc1cccc(-c2nc3ncccc3o2)c1 +522752,CCCC(=O)NC(=S)Nc1cccc(-c2nc3ncccc3o2)c1,339.09212,[M-H]-,60.0,test,CCCC(=O)NC(=S)Nc1cccc(-c2nc3ncccc3o2)c1 +522753,CCCC(=O)NC(=S)Nc1cccc(-c2nc3ncccc3o2)c1,339.09212,[M-H]-,30.0,test,CCCC(=O)NC(=S)Nc1cccc(-c2nc3ncccc3o2)c1 +522754,CCCC(=O)NC(=S)Nc1cccc(-c2nc3ncccc3o2)c1,339.09212,[M-H]-,20.0,test,CCCC(=O)NC(=S)Nc1cccc(-c2nc3ncccc3o2)c1 +522755,Cc1nc(C(=O)Nc2ccc3ncn(C4CC4)c(=O)c3c2)c(C)s1,339.09212,[M-H]-,20.0,test,Cc1nc(C(=O)Nc2ccc3ncn(C4CC4)c(=O)c3c2)c(C)s1 +522756,Cc1nc(C(=O)Nc2ccc3ncn(C4CC4)c(=O)c3c2)c(C)s1,339.09212,[M-H]-,20.0,test,Cc1nc(C(=O)Nc2ccc3ncn(C4CC4)c(=O)c3c2)c(C)s1 +522757,Cc1nc(C(=O)Nc2ccc3ncn(C4CC4)c(=O)c3c2)c(C)s1,339.09212,[M-H]-,45.0,test,Cc1nc(C(=O)Nc2ccc3ncn(C4CC4)c(=O)c3c2)c(C)s1 +522758,Cc1nc(C(=O)Nc2ccc3ncn(C4CC4)c(=O)c3c2)c(C)s1,339.09212,[M-H]-,60.0,test,Cc1nc(C(=O)Nc2ccc3ncn(C4CC4)c(=O)c3c2)c(C)s1 +522759,Cc1nc(C(=O)Nc2ccc3ncn(C4CC4)c(=O)c3c2)c(C)s1,339.09212,[M-H]-,20.0,test,Cc1nc(C(=O)Nc2ccc3ncn(C4CC4)c(=O)c3c2)c(C)s1 +522760,CCCC(=O)Nc1ccc(NC(=O)c2ccc3nsnc3c2)cc1,339.09212,[M-H]-,20.0,test,CCCC(=O)Nc1ccc(NC(=O)c2ccc3nsnc3c2)cc1 +522761,CCCC(=O)Nc1ccc(NC(=O)c2ccc3nsnc3c2)cc1,339.09212,[M-H]-,20.0,test,CCCC(=O)Nc1ccc(NC(=O)c2ccc3nsnc3c2)cc1 +522762,CCCC(=O)Nc1ccc(NC(=O)c2ccc3nsnc3c2)cc1,339.09212,[M-H]-,45.0,test,CCCC(=O)Nc1ccc(NC(=O)c2ccc3nsnc3c2)cc1 +522763,CCCC(=O)Nc1ccc(NC(=O)c2ccc3nsnc3c2)cc1,339.09212,[M-H]-,60.0,test,CCCC(=O)Nc1ccc(NC(=O)c2ccc3nsnc3c2)cc1 +522764,CCCC(=O)Nc1ccc(NC(=O)c2ccc3nsnc3c2)cc1,339.09212,[M-H]-,20.0,test,CCCC(=O)Nc1ccc(NC(=O)c2ccc3nsnc3c2)cc1 +522765,CCCC(=O)Nc1ccc(NC(=O)c2ccc3nsnc3c2)cc1,339.09212,[M-H]-,45.0,test,CCCC(=O)Nc1ccc(NC(=O)c2ccc3nsnc3c2)cc1 +522766,CCCC(=O)Nc1ccc(NC(=O)c2ccc3nsnc3c2)cc1,339.09212,[M-H]-,60.0,test,CCCC(=O)Nc1ccc(NC(=O)c2ccc3nsnc3c2)cc1 +522767,CCCC(=O)Nc1ccc(NC(=O)c2ccc3nsnc3c2)cc1,339.09212,[M-H]-,20.0,test,CCCC(=O)Nc1ccc(NC(=O)c2ccc3nsnc3c2)cc1 +522768,Cc1cc(=O)n(CC(=O)NCc2cccnc2-c2cccs2)cn1,339.09212,[M-H]-,20.0,test,Cc1cc(=O)n(CC(=O)NCc2cccnc2-c2cccs2)cn1 +522769,Cc1cc(=O)n(CC(=O)NCc2cccnc2-c2cccs2)cn1,339.09212,[M-H]-,20.0,test,Cc1cc(=O)n(CC(=O)NCc2cccnc2-c2cccs2)cn1 +522770,Cc1cc(=O)n(CC(=O)NCc2cccnc2-c2cccs2)cn1,339.09212,[M-H]-,60.0,test,Cc1cc(=O)n(CC(=O)NCc2cccnc2-c2cccs2)cn1 +522771,Cc1cc(=O)n(CC(=O)NCc2cccnc2-c2cccs2)cn1,339.09212,[M-H]-,30.0,test,Cc1cc(=O)n(CC(=O)NCc2cccnc2-c2cccs2)cn1 +522772,Cc1cc(=O)n(CC(=O)NCc2cccnc2-c2cccs2)cn1,339.09212,[M-H]-,20.0,test,Cc1cc(=O)n(CC(=O)NCc2cccnc2-c2cccs2)cn1 +522773,CCCC(=O)Nc1ccc(NC(=O)c2ccc3nsnc3c2)cc1,341.10667,[M+H]+,20.0,test,CCCC(=O)Nc1ccc(NC(=O)c2ccc3nsnc3c2)cc1 +522774,CCCC(=O)Nc1ccc(NC(=O)c2ccc3nsnc3c2)cc1,341.10667,[M+H]+,20.0,test,CCCC(=O)Nc1ccc(NC(=O)c2ccc3nsnc3c2)cc1 +522775,CCCC(=O)Nc1ccc(NC(=O)c2ccc3nsnc3c2)cc1,341.10667,[M+H]+,30.0,test,CCCC(=O)Nc1ccc(NC(=O)c2ccc3nsnc3c2)cc1 +522776,CCCC(=O)Nc1ccc(NC(=O)c2ccc3nsnc3c2)cc1,341.10667,[M+H]+,60.0,test,CCCC(=O)Nc1ccc(NC(=O)c2ccc3nsnc3c2)cc1 +522777,CCCC(=O)Nc1ccc(NC(=O)c2ccc3nsnc3c2)cc1,341.10667,[M+H]+,20.0,test,CCCC(=O)Nc1ccc(NC(=O)c2ccc3nsnc3c2)cc1 +522778,CCCC(=O)Nc1ccc(NC(=O)c2ccc3nsnc3c2)cc1,341.10667,[M+H]+,45.0,test,CCCC(=O)Nc1ccc(NC(=O)c2ccc3nsnc3c2)cc1 +522779,CCCC(=O)Nc1ccc(NC(=O)c2ccc3nsnc3c2)cc1,341.10667,[M+H]+,20.0,test,CCCC(=O)Nc1ccc(NC(=O)c2ccc3nsnc3c2)cc1 +522780,CCCC(=O)Nc1ccc(NC(=O)c2ccc3nsnc3c2)cc1,341.10667,[M+H]+,60.0,test,CCCC(=O)Nc1ccc(NC(=O)c2ccc3nsnc3c2)cc1 +522781,Cc1nn(CC(=O)NC2CC2)c(=O)c2nc(-c3ccccc3)sc12,341.10667,[M+H]+,20.0,test,Cc1nn(CC(=O)NC2CC2)c(=O)c2nc(-c3ccccc3)sc12 +522782,Cc1nn(CC(=O)NC2CC2)c(=O)c2nc(-c3ccccc3)sc12,341.10667,[M+H]+,20.0,test,Cc1nn(CC(=O)NC2CC2)c(=O)c2nc(-c3ccccc3)sc12 +522783,Cc1nn(CC(=O)NC2CC2)c(=O)c2nc(-c3ccccc3)sc12,341.10667,[M+H]+,45.0,test,Cc1nn(CC(=O)NC2CC2)c(=O)c2nc(-c3ccccc3)sc12 +522784,Cc1nn(CC(=O)NC2CC2)c(=O)c2nc(-c3ccccc3)sc12,341.10667,[M+H]+,60.0,test,Cc1nn(CC(=O)NC2CC2)c(=O)c2nc(-c3ccccc3)sc12 +522785,Cc1nn(CC(=O)NC2CC2)c(=O)c2nc(-c3ccccc3)sc12,341.10667,[M+H]+,20.0,test,Cc1nn(CC(=O)NC2CC2)c(=O)c2nc(-c3ccccc3)sc12 +522786,Cc1cc(=O)n(CC(=O)NCc2cccnc2-c2cccs2)cn1,341.10667,[M+H]+,20.0,test,Cc1cc(=O)n(CC(=O)NCc2cccnc2-c2cccs2)cn1 +522787,Cc1cc(=O)n(CC(=O)NCc2cccnc2-c2cccs2)cn1,341.10667,[M+H]+,20.0,test,Cc1cc(=O)n(CC(=O)NCc2cccnc2-c2cccs2)cn1 +522788,Cc1cc(=O)n(CC(=O)NCc2cccnc2-c2cccs2)cn1,341.10667,[M+H]+,60.0,test,Cc1cc(=O)n(CC(=O)NCc2cccnc2-c2cccs2)cn1 +522789,Cc1cc(=O)n(CC(=O)NCc2cccnc2-c2cccs2)cn1,341.10667,[M+H]+,30.0,test,Cc1cc(=O)n(CC(=O)NCc2cccnc2-c2cccs2)cn1 +522790,Cc1cc(=O)n(CC(=O)NCc2cccnc2-c2cccs2)cn1,341.10667,[M+H]+,20.0,test,Cc1cc(=O)n(CC(=O)NCc2cccnc2-c2cccs2)cn1 +522791,Cc1cc(=O)n(CC(=O)NCc2cccnc2-c2cccs2)cn1,341.10667,[M+H]+,60.0,test,Cc1cc(=O)n(CC(=O)NCc2cccnc2-c2cccs2)cn1 +522792,Cc1cc(=O)n(CC(=O)NCc2cccnc2-c2cccs2)cn1,341.10667,[M+H]+,30.0,test,Cc1cc(=O)n(CC(=O)NCc2cccnc2-c2cccs2)cn1 +522793,Cc1cc(=O)n(CC(=O)NCc2cccnc2-c2cccs2)cn1,341.10667,[M+H]+,20.0,test,Cc1cc(=O)n(CC(=O)NCc2cccnc2-c2cccs2)cn1 +522794,Cc1cc(=O)n(CC(=O)Nc2ccccc2-c2csc(C)n2)cn1,341.10667,[M+H]+,20.0,test,Cc1cc(=O)n(CC(=O)Nc2ccccc2-c2csc(C)n2)cn1 +522795,Cc1cc(=O)n(CC(=O)Nc2ccccc2-c2csc(C)n2)cn1,341.10667,[M+H]+,20.0,test,Cc1cc(=O)n(CC(=O)Nc2ccccc2-c2csc(C)n2)cn1 +522796,Cc1cc(=O)n(CC(=O)Nc2ccccc2-c2csc(C)n2)cn1,341.10667,[M+H]+,60.0,test,Cc1cc(=O)n(CC(=O)Nc2ccccc2-c2csc(C)n2)cn1 +522797,Cc1cc(=O)n(CC(=O)Nc2ccccc2-c2csc(C)n2)cn1,341.10667,[M+H]+,15.0,test,Cc1cc(=O)n(CC(=O)Nc2ccccc2-c2csc(C)n2)cn1 +522798,Cc1cc(=O)n(CC(=O)Nc2ccccc2-c2csc(C)n2)cn1,341.10667,[M+H]+,20.0,test,Cc1cc(=O)n(CC(=O)Nc2ccccc2-c2csc(C)n2)cn1 +522799,Cc1cc(=O)n(CC(=O)Nc2ccccc2-c2csc(C)n2)cn1,341.10667,[M+H]+,15.0,test,Cc1cc(=O)n(CC(=O)Nc2ccccc2-c2csc(C)n2)cn1 +522800,Cc1cc(=O)n(CC(=O)Nc2ccccc2-c2csc(C)n2)cn1,341.10667,[M+H]+,60.0,test,Cc1cc(=O)n(CC(=O)Nc2ccccc2-c2csc(C)n2)cn1 +522801,Cc1cc(=O)n(CC(=O)Nc2ccccc2-c2csc(C)n2)cn1,341.10667,[M+H]+,20.0,test,Cc1cc(=O)n(CC(=O)Nc2ccccc2-c2csc(C)n2)cn1 +522802,Cc1nccc(OC2CCN(C(=O)c3nc4ccccc4s3)C2)n1,341.10667,[M+H]+,15.0,test,Cc1nccc(OC2CCN(C(=O)c3nc4ccccc4s3)C2)n1 +522803,Cc1nccc(OC2CCN(C(=O)c3nc4ccccc4s3)C2)n1,341.10667,[M+H]+,15.0,test,Cc1nccc(OC2CCN(C(=O)c3nc4ccccc4s3)C2)n1 +522804,Cc1nccc(OC2CCN(C(=O)c3nc4ccccc4s3)C2)n1,341.10667,[M+H]+,30.0,test,Cc1nccc(OC2CCN(C(=O)c3nc4ccccc4s3)C2)n1 +522805,Cc1nccc(OC2CCN(C(=O)c3nc4ccccc4s3)C2)n1,341.10667,[M+H]+,20.0,test,Cc1nccc(OC2CCN(C(=O)c3nc4ccccc4s3)C2)n1 +522806,Cc1nccc(OC2CCN(C(=O)c3nc4ccccc4s3)C2)n1,341.10667,[M+H]+,60.0,test,Cc1nccc(OC2CCN(C(=O)c3nc4ccccc4s3)C2)n1 +522807,Cc1nccc(OC2CCN(C(=O)c3nc4ccccc4s3)C2)n1,341.10667,[M+H]+,15.0,test,Cc1nccc(OC2CCN(C(=O)c3nc4ccccc4s3)C2)n1 +522808,Cc1nccc(OC2CCN(C(=O)c3nc4ccccc4s3)C2)n1,341.10667,[M+H]+,60.0,test,Cc1nccc(OC2CCN(C(=O)c3nc4ccccc4s3)C2)n1 +522809,Cc1nccc(OC2CCN(C(=O)c3nc4ccccc4s3)C2)n1,341.10667,[M+H]+,20.0,test,Cc1nccc(OC2CCN(C(=O)c3nc4ccccc4s3)C2)n1 +522810,Cc1ccc(=O)n(CC2CN(C(=O)c3ccc4ncsc4c3)C2)n1,341.10667,[M+H]+,20.0,test,Cc1ccc(=O)n(CC2CN(C(=O)c3ccc4ncsc4c3)C2)n1 +522811,Cc1ccc(=O)n(CC2CN(C(=O)c3ccc4ncsc4c3)C2)n1,341.10667,[M+H]+,20.0,test,Cc1ccc(=O)n(CC2CN(C(=O)c3ccc4ncsc4c3)C2)n1 +522812,Cc1ccc(=O)n(CC2CN(C(=O)c3ccc4ncsc4c3)C2)n1,341.10667,[M+H]+,60.0,test,Cc1ccc(=O)n(CC2CN(C(=O)c3ccc4ncsc4c3)C2)n1 +522813,Cc1ccc(=O)n(CC2CN(C(=O)c3ccc4ncsc4c3)C2)n1,341.10667,[M+H]+,30.0,test,Cc1ccc(=O)n(CC2CN(C(=O)c3ccc4ncsc4c3)C2)n1 +522814,Cc1ccc(=O)n(CC2CN(C(=O)c3ccc4ncsc4c3)C2)n1,341.10667,[M+H]+,20.0,test,Cc1ccc(=O)n(CC2CN(C(=O)c3ccc4ncsc4c3)C2)n1 +522815,Cc1ccc(=O)n(CC2CN(C(=O)c3ccc4ncsc4c3)C2)n1,341.10667,[M+H]+,30.0,test,Cc1ccc(=O)n(CC2CN(C(=O)c3ccc4ncsc4c3)C2)n1 +522816,Cc1ccc(=O)n(CC2CN(C(=O)c3ccc4ncsc4c3)C2)n1,341.10667,[M+H]+,60.0,test,Cc1ccc(=O)n(CC2CN(C(=O)c3ccc4ncsc4c3)C2)n1 +522817,Cc1ccc(=O)n(CC2CN(C(=O)c3ccc4ncsc4c3)C2)n1,341.10667,[M+H]+,20.0,test,Cc1ccc(=O)n(CC2CN(C(=O)c3ccc4ncsc4c3)C2)n1 +522818,COC(=O)c1ccc(CSc2nnnn2Cc2ccccc2)cc1,341.10667,[M+H]+,15.0,test,COC(=O)c1ccc(CSc2nnnn2Cc2ccccc2)cc1 +522819,COC(=O)c1ccc(CSc2nnnn2Cc2ccccc2)cc1,341.10667,[M+H]+,15.0,test,COC(=O)c1ccc(CSc2nnnn2Cc2ccccc2)cc1 +522820,COC(=O)c1ccc(CSc2nnnn2Cc2ccccc2)cc1,341.10667,[M+H]+,20.0,test,COC(=O)c1ccc(CSc2nnnn2Cc2ccccc2)cc1 +522821,COC(=O)c1ccc(CSc2nnnn2Cc2ccccc2)cc1,341.10667,[M+H]+,60.0,test,COC(=O)c1ccc(CSc2nnnn2Cc2ccccc2)cc1 +522822,COC(=O)c1ccc(CSc2nnnn2Cc2ccccc2)cc1,341.10667,[M+H]+,15.0,test,COC(=O)c1ccc(CSc2nnnn2Cc2ccccc2)cc1 +522823,CCc1ccc(C(=O)NC(=S)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1,341.10667,[M+H]+,20.0,test,CCc1ccc(C(=O)NC(=S)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1 +522824,CCc1ccc(C(=O)NC(=S)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1,341.10667,[M+H]+,20.0,test,CCc1ccc(C(=O)NC(=S)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1 +522825,CCc1ccc(C(=O)NC(=S)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1,341.10667,[M+H]+,60.0,test,CCc1ccc(C(=O)NC(=S)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1 +522826,CCc1ccc(C(=O)NC(=S)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1,341.10667,[M+H]+,30.0,test,CCc1ccc(C(=O)NC(=S)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1 +522827,CCc1ccc(C(=O)NC(=S)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1,341.10667,[M+H]+,20.0,test,CCc1ccc(C(=O)NC(=S)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1 +522828,CCCC(=O)NC(=S)Nc1cccc(-c2nc3ncccc3o2)c1,341.10667,[M+H]+,20.0,test,CCCC(=O)NC(=S)Nc1cccc(-c2nc3ncccc3o2)c1 +522829,CCCC(=O)NC(=S)Nc1cccc(-c2nc3ncccc3o2)c1,341.10667,[M+H]+,20.0,test,CCCC(=O)NC(=S)Nc1cccc(-c2nc3ncccc3o2)c1 +522830,CCCC(=O)NC(=S)Nc1cccc(-c2nc3ncccc3o2)c1,341.10667,[M+H]+,60.0,test,CCCC(=O)NC(=S)Nc1cccc(-c2nc3ncccc3o2)c1 +522831,CCCC(=O)NC(=S)Nc1cccc(-c2nc3ncccc3o2)c1,341.10667,[M+H]+,30.0,test,CCCC(=O)NC(=S)Nc1cccc(-c2nc3ncccc3o2)c1 +522832,CCCC(=O)NC(=S)Nc1cccc(-c2nc3ncccc3o2)c1,341.10667,[M+H]+,20.0,test,CCCC(=O)NC(=S)Nc1cccc(-c2nc3ncccc3o2)c1 +522833,Cc1nc(C)c(C(=O)N2CCc3nc4ccccn4c(=O)c3C2)s1,341.10667,[M+H]+,20.0,test,Cc1nc(C)c(C(=O)N2CCc3nc4ccccn4c(=O)c3C2)s1 +522834,Cc1nc(C)c(C(=O)N2CCc3nc4ccccn4c(=O)c3C2)s1,341.10667,[M+H]+,20.0,test,Cc1nc(C)c(C(=O)N2CCc3nc4ccccn4c(=O)c3C2)s1 +522835,Cc1nc(C)c(C(=O)N2CCc3nc4ccccn4c(=O)c3C2)s1,341.10667,[M+H]+,60.0,test,Cc1nc(C)c(C(=O)N2CCc3nc4ccccn4c(=O)c3C2)s1 +522836,Cc1nc(C)c(C(=O)N2CCc3nc4ccccn4c(=O)c3C2)s1,341.10667,[M+H]+,30.0,test,Cc1nc(C)c(C(=O)N2CCc3nc4ccccn4c(=O)c3C2)s1 +522837,Cc1nc(C)c(C(=O)N2CCc3nc4ccccn4c(=O)c3C2)s1,341.10667,[M+H]+,20.0,test,Cc1nc(C)c(C(=O)N2CCc3nc4ccccn4c(=O)c3C2)s1 +522838,Cc1nc(C)c(C(=O)N2CCc3nc4ccccn4c(=O)c3C2)s1,341.10667,[M+H]+,60.0,test,Cc1nc(C)c(C(=O)N2CCc3nc4ccccn4c(=O)c3C2)s1 +522839,Cc1nc(C)c(C(=O)N2CCc3nc4ccccn4c(=O)c3C2)s1,341.10667,[M+H]+,30.0,test,Cc1nc(C)c(C(=O)N2CCc3nc4ccccn4c(=O)c3C2)s1 +522840,Cc1nc(C)c(C(=O)N2CCc3nc4ccccn4c(=O)c3C2)s1,341.10667,[M+H]+,20.0,test,Cc1nc(C)c(C(=O)N2CCc3nc4ccccn4c(=O)c3C2)s1 +522841,CCOC(=O)CSc1nnc(-c2cccnc2)n1-c1ccccc1,341.10667,[M+H]+,20.0,test,CCOC(=O)CSc1nnc(-c2cccnc2)n1-c1ccccc1 +522842,CCOC(=O)CSc1nnc(-c2cccnc2)n1-c1ccccc1,341.10667,[M+H]+,20.0,test,CCOC(=O)CSc1nnc(-c2cccnc2)n1-c1ccccc1 +522843,CCOC(=O)CSc1nnc(-c2cccnc2)n1-c1ccccc1,341.10667,[M+H]+,45.0,test,CCOC(=O)CSc1nnc(-c2cccnc2)n1-c1ccccc1 +522844,CCOC(=O)CSc1nnc(-c2cccnc2)n1-c1ccccc1,341.10667,[M+H]+,60.0,test,CCOC(=O)CSc1nnc(-c2cccnc2)n1-c1ccccc1 +522845,CCOC(=O)CSc1nnc(-c2cccnc2)n1-c1ccccc1,341.10667,[M+H]+,20.0,test,CCOC(=O)CSc1nnc(-c2cccnc2)n1-c1ccccc1 +522846,CCOC(=O)CSc1nnc(-c2cccnc2)n1-c1ccccc1,341.10667,[M+H]+,45.0,test,CCOC(=O)CSc1nnc(-c2cccnc2)n1-c1ccccc1 +522847,CCOC(=O)CSc1nnc(-c2cccnc2)n1-c1ccccc1,341.10667,[M+H]+,20.0,test,CCOC(=O)CSc1nnc(-c2cccnc2)n1-c1ccccc1 +522848,CCOC(=O)CSc1nnc(-c2cccnc2)n1-c1ccccc1,341.10667,[M+H]+,60.0,test,CCOC(=O)CSc1nnc(-c2cccnc2)n1-c1ccccc1 +522849,Cc1cccn2c(=O)nc(SCC(=O)N(C)c3ccccc3)nc12,341.10667,[M+H]+,20.0,test,Cc1cccn2c(=O)nc(SCC(=O)N(C)c3ccccc3)nc12 +522850,Cc1cccn2c(=O)nc(SCC(=O)N(C)c3ccccc3)nc12,341.10667,[M+H]+,20.0,test,Cc1cccn2c(=O)nc(SCC(=O)N(C)c3ccccc3)nc12 +522851,Cc1cccn2c(=O)nc(SCC(=O)N(C)c3ccccc3)nc12,341.10667,[M+H]+,60.0,test,Cc1cccn2c(=O)nc(SCC(=O)N(C)c3ccccc3)nc12 +522852,Cc1cccn2c(=O)nc(SCC(=O)N(C)c3ccccc3)nc12,341.10667,[M+H]+,15.0,test,Cc1cccn2c(=O)nc(SCC(=O)N(C)c3ccccc3)nc12 +522853,Cc1cccn2c(=O)nc(SCC(=O)N(C)c3ccccc3)nc12,341.10667,[M+H]+,20.0,test,Cc1cccn2c(=O)nc(SCC(=O)N(C)c3ccccc3)nc12 +522854,Cc1ccc(OCc2nn3c(-c4ccoc4C)nnc3s2)cc1C,341.10667,[M+H]+,20.0,test,Cc1ccc(OCc2nn3c(-c4ccoc4C)nnc3s2)cc1C +522855,Cc1ccc(OCc2nn3c(-c4ccoc4C)nnc3s2)cc1C,341.10667,[M+H]+,20.0,test,Cc1ccc(OCc2nn3c(-c4ccoc4C)nnc3s2)cc1C +522856,Cc1ccc(OCc2nn3c(-c4ccoc4C)nnc3s2)cc1C,341.10667,[M+H]+,60.0,test,Cc1ccc(OCc2nn3c(-c4ccoc4C)nnc3s2)cc1C +522857,Cc1ccc(OCc2nn3c(-c4ccoc4C)nnc3s2)cc1C,341.10667,[M+H]+,30.0,test,Cc1ccc(OCc2nn3c(-c4ccoc4C)nnc3s2)cc1C +522858,Cc1ccc(OCc2nn3c(-c4ccoc4C)nnc3s2)cc1C,341.10667,[M+H]+,20.0,test,Cc1ccc(OCc2nn3c(-c4ccoc4C)nnc3s2)cc1C +522859,Cc1ccc(OCc2nn3c(-c4ccoc4C)nnc3s2)cc1C,341.10667,[M+H]+,60.0,test,Cc1ccc(OCc2nn3c(-c4ccoc4C)nnc3s2)cc1C +522860,Cc1ccc(OCc2nn3c(-c4ccoc4C)nnc3s2)cc1C,341.10667,[M+H]+,30.0,test,Cc1ccc(OCc2nn3c(-c4ccoc4C)nnc3s2)cc1C +522861,Cc1ccc(OCc2nn3c(-c4ccoc4C)nnc3s2)cc1C,341.10667,[M+H]+,20.0,test,Cc1ccc(OCc2nn3c(-c4ccoc4C)nnc3s2)cc1C +522862,Cc1nc(C(=O)Nc2ccc3ncn(C4CC4)c(=O)c3c2)c(C)s1,341.10667,[M+H]+,20.0,test,Cc1nc(C(=O)Nc2ccc3ncn(C4CC4)c(=O)c3c2)c(C)s1 +522863,Cc1nc(C(=O)Nc2ccc3ncn(C4CC4)c(=O)c3c2)c(C)s1,341.10667,[M+H]+,20.0,test,Cc1nc(C(=O)Nc2ccc3ncn(C4CC4)c(=O)c3c2)c(C)s1 +522864,Cc1nc(C(=O)Nc2ccc3ncn(C4CC4)c(=O)c3c2)c(C)s1,341.10667,[M+H]+,45.0,test,Cc1nc(C(=O)Nc2ccc3ncn(C4CC4)c(=O)c3c2)c(C)s1 +522865,Cc1nc(C(=O)Nc2ccc3ncn(C4CC4)c(=O)c3c2)c(C)s1,341.10667,[M+H]+,60.0,test,Cc1nc(C(=O)Nc2ccc3ncn(C4CC4)c(=O)c3c2)c(C)s1 +522866,Cc1nc(C(=O)Nc2ccc3ncn(C4CC4)c(=O)c3c2)c(C)s1,341.10667,[M+H]+,20.0,test,Cc1nc(C(=O)Nc2ccc3ncn(C4CC4)c(=O)c3c2)c(C)s1 +522867,Cc1nc(C(=O)Nc2ccc3ncn(C4CC4)c(=O)c3c2)c(C)s1,341.10667,[M+H]+,45.0,test,Cc1nc(C(=O)Nc2ccc3ncn(C4CC4)c(=O)c3c2)c(C)s1 +522868,Cc1nc(C(=O)Nc2ccc3ncn(C4CC4)c(=O)c3c2)c(C)s1,341.10667,[M+H]+,60.0,test,Cc1nc(C(=O)Nc2ccc3ncn(C4CC4)c(=O)c3c2)c(C)s1 +522869,Cc1nc(C(=O)Nc2ccc3ncn(C4CC4)c(=O)c3c2)c(C)s1,341.10667,[M+H]+,20.0,test,Cc1nc(C(=O)Nc2ccc3ncn(C4CC4)c(=O)c3c2)c(C)s1 +522870,CNC(=O)NC(=O)CSc1c2c(-c3cc(OC)ccc3)csc2ncn1,389.07366,[M+H]+,30.0,test,CNC(=O)NC(=O)CSc1ncnc2scc(-c3cccc(OC)c3)c12 +522871,CNC(=O)NC(=O)CSc1c2c(-c3cc(OC)ccc3)csc2ncn1,389.07366,[M+H]+,30.0,test,CNC(=O)NC(=O)CSc1ncnc2scc(-c3cccc(OC)c3)c12 +522872,CNC(=O)NC(=O)CSc1c2c(-c3cc(OC)ccc3)csc2ncn1,389.07366,[M+H]+,60.0,test,CNC(=O)NC(=O)CSc1ncnc2scc(-c3cccc(OC)c3)c12 +522873,CNC(=O)NC(=O)CSc1c2c(-c3cc(OC)ccc3)csc2ncn1,389.07366,[M+H]+,20.0,test,CNC(=O)NC(=O)CSc1ncnc2scc(-c3cccc(OC)c3)c12 +522874,CNC(=O)NC(=O)CSc1c2c(-c3cc(OC)ccc3)csc2ncn1,389.07366,[M+H]+,30.0,test,CNC(=O)NC(=O)CSc1ncnc2scc(-c3cccc(OC)c3)c12 +522875,CN1C(=O)c2c(ccs2)N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21,417.07981,[M+H]+,45.0,test,CN1C(=O)c2sccc2N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21 +522876,CN1C(=O)c2c(ccs2)N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21,417.07981,[M+H]+,45.0,test,CN1C(=O)c2sccc2N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21 +522877,CN1C(=O)c2c(ccs2)N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21,417.07981,[M+H]+,20.0,test,CN1C(=O)c2sccc2N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21 +522878,CN1C(=O)c2c(ccs2)N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21,417.07981,[M+H]+,60.0,test,CN1C(=O)c2sccc2N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21 +522879,CN1C(=O)c2c(ccs2)N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21,417.07981,[M+H]+,45.0,test,CN1C(=O)c2sccc2N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21 +522880,O=C(NCc1ccccc1Cn1cncn1)Nc1c(-c2nccs2)[nH]nc1,379.1095,[M-H]-,20.0,test,O=C(NCc1ccccc1Cn1cncn1)Nc1cn[nH]c1-c1nccs1 +522881,O=C(NCc1ccccc1Cn1cncn1)Nc1c(-c2nccs2)[nH]nc1,379.1095,[M-H]-,20.0,test,O=C(NCc1ccccc1Cn1cncn1)Nc1cn[nH]c1-c1nccs1 +522882,O=C(NCc1ccccc1Cn1cncn1)Nc1c(-c2nccs2)[nH]nc1,379.1095,[M-H]-,60.0,test,O=C(NCc1ccccc1Cn1cncn1)Nc1cn[nH]c1-c1nccs1 +522883,O=C(NCc1ccccc1Cn1cncn1)Nc1c(-c2nccs2)[nH]nc1,379.1095,[M-H]-,30.0,test,O=C(NCc1ccccc1Cn1cncn1)Nc1cn[nH]c1-c1nccs1 +522884,O=C(NCc1ccccc1Cn1cncn1)Nc1c(-c2nccs2)[nH]nc1,379.1095,[M-H]-,20.0,test,O=C(NCc1ccccc1Cn1cncn1)Nc1cn[nH]c1-c1nccs1 +522885,O=C(NCc1ccccc1Cn1cncn1)Nc1c(-c2nccs2)[nH]nc1,379.1095,[M-H]-,60.0,test,O=C(NCc1ccccc1Cn1cncn1)Nc1cn[nH]c1-c1nccs1 +522886,O=C(NCc1ccccc1Cn1cncn1)Nc1c(-c2nccs2)[nH]nc1,379.1095,[M-H]-,30.0,test,O=C(NCc1ccccc1Cn1cncn1)Nc1cn[nH]c1-c1nccs1 +522887,O=C(NCc1ccccc1Cn1cncn1)Nc1c(-c2nccs2)[nH]nc1,379.1095,[M-H]-,20.0,test,O=C(NCc1ccccc1Cn1cncn1)Nc1cn[nH]c1-c1nccs1 +522888,O=C(NCc1ccccc1Cn1cncn1)Nc1c(-c2nccs2)[nH]nc1,381.12405,[M+H]+,20.0,test,O=C(NCc1ccccc1Cn1cncn1)Nc1cn[nH]c1-c1nccs1 +522889,O=C(NCc1ccccc1Cn1cncn1)Nc1c(-c2nccs2)[nH]nc1,381.12405,[M+H]+,20.0,test,O=C(NCc1ccccc1Cn1cncn1)Nc1cn[nH]c1-c1nccs1 +522890,O=C(NCc1ccccc1Cn1cncn1)Nc1c(-c2nccs2)[nH]nc1,381.12405,[M+H]+,60.0,test,O=C(NCc1ccccc1Cn1cncn1)Nc1cn[nH]c1-c1nccs1 +522891,O=C(NCc1ccccc1Cn1cncn1)Nc1c(-c2nccs2)[nH]nc1,381.12405,[M+H]+,15.0,test,O=C(NCc1ccccc1Cn1cncn1)Nc1cn[nH]c1-c1nccs1 +522892,O=C(NCc1ccccc1Cn1cncn1)Nc1c(-c2nccs2)[nH]nc1,381.12405,[M+H]+,20.0,test,O=C(NCc1ccccc1Cn1cncn1)Nc1cn[nH]c1-c1nccs1 +522893,CN(c1ncc(Cl)cn1)C1CCN(C(=O)c2ccc(C(F)(F)F)nc2)CC1,400.11465,[M+H]+,20.0,test,CN(c1ncc(Cl)cn1)C1CCN(C(=O)c2ccc(C(F)(F)F)nc2)CC1 +522894,CN(c1ncc(Cl)cn1)C1CCN(C(=O)c2ccc(C(F)(F)F)nc2)CC1,400.11465,[M+H]+,20.0,test,CN(c1ncc(Cl)cn1)C1CCN(C(=O)c2ccc(C(F)(F)F)nc2)CC1 +522895,CN(c1ncc(Cl)cn1)C1CCN(C(=O)c2ccc(C(F)(F)F)nc2)CC1,400.11465,[M+H]+,60.0,test,CN(c1ncc(Cl)cn1)C1CCN(C(=O)c2ccc(C(F)(F)F)nc2)CC1 +522896,CN(c1ncc(Cl)cn1)C1CCN(C(=O)c2ccc(C(F)(F)F)nc2)CC1,400.11465,[M+H]+,30.0,test,CN(c1ncc(Cl)cn1)C1CCN(C(=O)c2ccc(C(F)(F)F)nc2)CC1 +522897,CN(c1ncc(Cl)cn1)C1CCN(C(=O)c2ccc(C(F)(F)F)nc2)CC1,400.11465,[M+H]+,20.0,test,CN(c1ncc(Cl)cn1)C1CCN(C(=O)c2ccc(C(F)(F)F)nc2)CC1 +522898,O=C(Nc1cn(Cc2ccccc2Cl)c(=O)cc1)C1CCS(=O)(=O)C1,379.05248,[M-H]-,20.0,test,O=C(Nc1ccc(=O)n(Cc2ccccc2Cl)c1)C1CCS(=O)(=O)C1 +522899,O=C(Nc1cn(Cc2ccccc2Cl)c(=O)cc1)C1CCS(=O)(=O)C1,379.05248,[M-H]-,20.0,test,O=C(Nc1ccc(=O)n(Cc2ccccc2Cl)c1)C1CCS(=O)(=O)C1 +522900,O=C(Nc1cn(Cc2ccccc2Cl)c(=O)cc1)C1CCS(=O)(=O)C1,379.05248,[M-H]-,60.0,test,O=C(Nc1ccc(=O)n(Cc2ccccc2Cl)c1)C1CCS(=O)(=O)C1 +522901,O=C(Nc1cn(Cc2ccccc2Cl)c(=O)cc1)C1CCS(=O)(=O)C1,379.05248,[M-H]-,20.0,test,O=C(Nc1ccc(=O)n(Cc2ccccc2Cl)c1)C1CCS(=O)(=O)C1 +522902,O=C(Nc1cn(Cc2ccccc2Cl)c(=O)cc1)C1CCS(=O)(=O)C1,379.05248,[M-H]-,45.0,test,O=C(Nc1ccc(=O)n(Cc2ccccc2Cl)c1)C1CCS(=O)(=O)C1 +522903,O=C(Nc1cn(Cc2ccccc2Cl)c(=O)cc1)C1CCS(=O)(=O)C1,379.05248,[M-H]-,60.0,test,O=C(Nc1ccc(=O)n(Cc2ccccc2Cl)c1)C1CCS(=O)(=O)C1 +522904,O=C(Nc1cn(Cc2ccccc2Cl)c(=O)cc1)C1CCS(=O)(=O)C1,379.05248,[M-H]-,20.0,test,O=C(Nc1ccc(=O)n(Cc2ccccc2Cl)c1)C1CCS(=O)(=O)C1 +522905,O=C(Nc1cn(Cc2ccccc2Cl)c(=O)cc1)C1CCS(=O)(=O)C1,379.05248,[M-H]-,45.0,test,O=C(Nc1ccc(=O)n(Cc2ccccc2Cl)c1)C1CCS(=O)(=O)C1 +522906,O=C(Nc1cn(Cc2ccccc2Cl)c(=O)cc1)C1CCS(=O)(=O)C1,381.06703,[M+H]+,20.0,test,O=C(Nc1ccc(=O)n(Cc2ccccc2Cl)c1)C1CCS(=O)(=O)C1 +522907,O=C(Nc1cn(Cc2ccccc2Cl)c(=O)cc1)C1CCS(=O)(=O)C1,381.06703,[M+H]+,20.0,test,O=C(Nc1ccc(=O)n(Cc2ccccc2Cl)c1)C1CCS(=O)(=O)C1 +522908,O=C(Nc1cn(Cc2ccccc2Cl)c(=O)cc1)C1CCS(=O)(=O)C1,381.06703,[M+H]+,60.0,test,O=C(Nc1ccc(=O)n(Cc2ccccc2Cl)c1)C1CCS(=O)(=O)C1 +522909,O=C(Nc1cn(Cc2ccccc2Cl)c(=O)cc1)C1CCS(=O)(=O)C1,381.06703,[M+H]+,30.0,test,O=C(Nc1ccc(=O)n(Cc2ccccc2Cl)c1)C1CCS(=O)(=O)C1 +522910,O=C(Nc1cn(Cc2ccccc2Cl)c(=O)cc1)C1CCS(=O)(=O)C1,381.06703,[M+H]+,20.0,test,O=C(Nc1ccc(=O)n(Cc2ccccc2Cl)c1)C1CCS(=O)(=O)C1 +522911,COc1cccc(CNc2ncn[nH]2)c1OCc1ccc(Cl)cc1,343.09673,[M-H]-,20.0,test,COc1cccc(CNc2ncn[nH]2)c1OCc1ccc(Cl)cc1 +522912,COc1cccc(CNc2ncn[nH]2)c1OCc1ccc(Cl)cc1,343.09673,[M-H]-,20.0,test,COc1cccc(CNc2ncn[nH]2)c1OCc1ccc(Cl)cc1 +522913,COc1cccc(CNc2ncn[nH]2)c1OCc1ccc(Cl)cc1,343.09673,[M-H]-,60.0,test,COc1cccc(CNc2ncn[nH]2)c1OCc1ccc(Cl)cc1 +522914,COc1cccc(CNc2ncn[nH]2)c1OCc1ccc(Cl)cc1,343.09673,[M-H]-,30.0,test,COc1cccc(CNc2ncn[nH]2)c1OCc1ccc(Cl)cc1 +522915,COc1cccc(CNc2ncn[nH]2)c1OCc1ccc(Cl)cc1,343.09673,[M-H]-,20.0,test,COc1cccc(CNc2ncn[nH]2)c1OCc1ccc(Cl)cc1 +522916,COc1cccc(CNc2ncn[nH]2)c1OCc1ccc(Cl)cc1,345.11128,[M+H]+,20.0,test,COc1cccc(CNc2ncn[nH]2)c1OCc1ccc(Cl)cc1 +522917,COc1cccc(CNc2ncn[nH]2)c1OCc1ccc(Cl)cc1,345.11128,[M+H]+,20.0,test,COc1cccc(CNc2ncn[nH]2)c1OCc1ccc(Cl)cc1 +522918,COc1cccc(CNc2ncn[nH]2)c1OCc1ccc(Cl)cc1,345.11128,[M+H]+,60.0,test,COc1cccc(CNc2ncn[nH]2)c1OCc1ccc(Cl)cc1 +522919,COc1cccc(CNc2ncn[nH]2)c1OCc1ccc(Cl)cc1,345.11128,[M+H]+,30.0,test,COc1cccc(CNc2ncn[nH]2)c1OCc1ccc(Cl)cc1 +522920,COc1cccc(CNc2ncn[nH]2)c1OCc1ccc(Cl)cc1,345.11128,[M+H]+,20.0,test,COc1cccc(CNc2ncn[nH]2)c1OCc1ccc(Cl)cc1 +522921,COc1cccc(CNc2ncn[nH]2)c1OCc1ccc(Cl)cc1,345.11128,[M+H]+,60.0,test,COc1cccc(CNc2ncn[nH]2)c1OCc1ccc(Cl)cc1 +522922,COc1cccc(CNc2ncn[nH]2)c1OCc1ccc(Cl)cc1,345.11128,[M+H]+,30.0,test,COc1cccc(CNc2ncn[nH]2)c1OCc1ccc(Cl)cc1 +522923,COc1cccc(CNc2ncn[nH]2)c1OCc1ccc(Cl)cc1,345.11128,[M+H]+,20.0,test,COc1cccc(CNc2ncn[nH]2)c1OCc1ccc(Cl)cc1 +522924,O=C(CN1CCN(c2cccc(Cl)c2)C1=O)NCc1cccnc1,343.09673,[M-H]-,20.0,test,O=C(CN1CCN(c2cccc(Cl)c2)C1=O)NCc1cccnc1 +522925,O=C(CN1CCN(c2cccc(Cl)c2)C1=O)NCc1cccnc1,343.09673,[M-H]-,20.0,test,O=C(CN1CCN(c2cccc(Cl)c2)C1=O)NCc1cccnc1 +522926,O=C(CN1CCN(c2cccc(Cl)c2)C1=O)NCc1cccnc1,343.09673,[M-H]-,60.0,test,O=C(CN1CCN(c2cccc(Cl)c2)C1=O)NCc1cccnc1 +522927,O=C(CN1CCN(c2cccc(Cl)c2)C1=O)NCc1cccnc1,343.09673,[M-H]-,30.0,test,O=C(CN1CCN(c2cccc(Cl)c2)C1=O)NCc1cccnc1 +522928,O=C(CN1CCN(c2cccc(Cl)c2)C1=O)NCc1cccnc1,343.09673,[M-H]-,20.0,test,O=C(CN1CCN(c2cccc(Cl)c2)C1=O)NCc1cccnc1 +522929,O=C(CN1CCN(c2cccc(Cl)c2)C1=O)NCc1cccnc1,343.09673,[M-H]-,30.0,test,O=C(CN1CCN(c2cccc(Cl)c2)C1=O)NCc1cccnc1 +522930,O=C(CN1CCN(c2cccc(Cl)c2)C1=O)NCc1cccnc1,343.09673,[M-H]-,20.0,test,O=C(CN1CCN(c2cccc(Cl)c2)C1=O)NCc1cccnc1 +522931,O=C(CN1CCN(c2cccc(Cl)c2)C1=O)NCc1cccnc1,343.09673,[M-H]-,60.0,test,O=C(CN1CCN(c2cccc(Cl)c2)C1=O)NCc1cccnc1 +522932,O=C(CN1CCN(c2cccc(Cl)c2)C1=O)NCc1cccnc1,389.10221,[M+FA]-,20.0,test,O=C(CN1CCN(c2cccc(Cl)c2)C1=O)NCc1cccnc1 +522933,O=C(CN1CCN(c2cccc(Cl)c2)C1=O)NCc1cccnc1,389.10221,[M+FA]-,20.0,test,O=C(CN1CCN(c2cccc(Cl)c2)C1=O)NCc1cccnc1 +522934,O=C(CN1CCN(c2cccc(Cl)c2)C1=O)NCc1cccnc1,389.10221,[M+FA]-,60.0,test,O=C(CN1CCN(c2cccc(Cl)c2)C1=O)NCc1cccnc1 +522935,O=C(CN1CCN(c2cccc(Cl)c2)C1=O)NCc1cccnc1,389.10221,[M+FA]-,15.0,test,O=C(CN1CCN(c2cccc(Cl)c2)C1=O)NCc1cccnc1 +522936,O=C(CN1CCN(c2cccc(Cl)c2)C1=O)NCc1cccnc1,389.10221,[M+FA]-,20.0,test,O=C(CN1CCN(c2cccc(Cl)c2)C1=O)NCc1cccnc1 +522937,O=C(NCCn1cc(-c2ccoc2)cn1)NCc1ccc(Cl)cc1,379.0734,[M+Cl]-,20.0,test,O=C(NCCn1cc(-c2ccoc2)cn1)NCc1ccc(Cl)cc1 +522938,O=C(NCCn1cc(-c2ccoc2)cn1)NCc1ccc(Cl)cc1,379.0734,[M+Cl]-,60.0,test,O=C(NCCn1cc(-c2ccoc2)cn1)NCc1ccc(Cl)cc1 +522939,O=C(NCCn1cc(-c2ccoc2)cn1)NCc1ccc(Cl)cc1,379.0734,[M+Cl]-,15.0,test,O=C(NCCn1cc(-c2ccoc2)cn1)NCc1ccc(Cl)cc1 +522940,O=C(NCCn1cc(-c2ccoc2)cn1)NCc1ccc(Cl)cc1,379.0734,[M+Cl]-,20.0,test,O=C(NCCn1cc(-c2ccoc2)cn1)NCc1ccc(Cl)cc1 +522941,O=C(NCCn1cc(-c2ccoc2)cn1)NCc1ccc(Cl)cc1,389.10221,[M+FA]-,20.0,test,O=C(NCCn1cc(-c2ccoc2)cn1)NCc1ccc(Cl)cc1 +522942,O=C(NCCn1cc(-c2ccoc2)cn1)NCc1ccc(Cl)cc1,389.10221,[M+FA]-,20.0,test,O=C(NCCn1cc(-c2ccoc2)cn1)NCc1ccc(Cl)cc1 +522943,O=C(NCCn1cc(-c2ccoc2)cn1)NCc1ccc(Cl)cc1,389.10221,[M+FA]-,60.0,test,O=C(NCCn1cc(-c2ccoc2)cn1)NCc1ccc(Cl)cc1 +522944,O=C(NCCn1cc(-c2ccoc2)cn1)NCc1ccc(Cl)cc1,389.10221,[M+FA]-,15.0,test,O=C(NCCn1cc(-c2ccoc2)cn1)NCc1ccc(Cl)cc1 +522945,O=C(NCCn1cc(-c2ccoc2)cn1)NCc1ccc(Cl)cc1,389.10221,[M+FA]-,20.0,test,O=C(NCCn1cc(-c2ccoc2)cn1)NCc1ccc(Cl)cc1 +522946,O=C(NCCn1cc(-c2ccoc2)cn1)NCc1ccc(Cl)cc1,389.10221,[M+FA]-,15.0,test,O=C(NCCn1cc(-c2ccoc2)cn1)NCc1ccc(Cl)cc1 +522947,O=C(NCCn1cc(-c2ccoc2)cn1)NCc1ccc(Cl)cc1,389.10221,[M+FA]-,20.0,test,O=C(NCCn1cc(-c2ccoc2)cn1)NCc1ccc(Cl)cc1 +522948,O=C(NCCn1cc(-c2ccoc2)cn1)NCc1ccc(Cl)cc1,389.10221,[M+FA]-,60.0,test,O=C(NCCn1cc(-c2ccoc2)cn1)NCc1ccc(Cl)cc1 +522949,O=C(NCCn1cc(-c2ccoc2)cn1)NCc1ccc(Cl)cc1,345.11128,[M+H]+,20.0,test,O=C(NCCn1cc(-c2ccoc2)cn1)NCc1ccc(Cl)cc1 +522950,O=C(NCCn1cc(-c2ccoc2)cn1)NCc1ccc(Cl)cc1,345.11128,[M+H]+,20.0,test,O=C(NCCn1cc(-c2ccoc2)cn1)NCc1ccc(Cl)cc1 +522951,O=C(NCCn1cc(-c2ccoc2)cn1)NCc1ccc(Cl)cc1,345.11128,[M+H]+,60.0,test,O=C(NCCn1cc(-c2ccoc2)cn1)NCc1ccc(Cl)cc1 +522952,O=C(NCCn1cc(-c2ccoc2)cn1)NCc1ccc(Cl)cc1,345.11128,[M+H]+,15.0,test,O=C(NCCn1cc(-c2ccoc2)cn1)NCc1ccc(Cl)cc1 +522953,O=C(NCCn1cc(-c2ccoc2)cn1)NCc1ccc(Cl)cc1,345.11128,[M+H]+,20.0,test,O=C(NCCn1cc(-c2ccoc2)cn1)NCc1ccc(Cl)cc1 +522954,O=C(NCCn1cc(-c2ccoc2)cn1)NCc1ccc(Cl)cc1,345.11128,[M+H]+,15.0,test,O=C(NCCn1cc(-c2ccoc2)cn1)NCc1ccc(Cl)cc1 +522955,O=C(NCCn1cc(-c2ccoc2)cn1)NCc1ccc(Cl)cc1,345.11128,[M+H]+,20.0,test,O=C(NCCn1cc(-c2ccoc2)cn1)NCc1ccc(Cl)cc1 +522956,O=C(NCCn1cc(-c2ccoc2)cn1)NCc1ccc(Cl)cc1,345.11128,[M+H]+,60.0,test,O=C(NCCn1cc(-c2ccoc2)cn1)NCc1ccc(Cl)cc1 +522957,O=C(CN1CCN(c2cccc(Cl)c2)C1=O)NCc1cccnc1,345.11128,[M+H]+,20.0,test,O=C(CN1CCN(c2cccc(Cl)c2)C1=O)NCc1cccnc1 +522958,O=C(CN1CCN(c2cccc(Cl)c2)C1=O)NCc1cccnc1,345.11128,[M+H]+,20.0,test,O=C(CN1CCN(c2cccc(Cl)c2)C1=O)NCc1cccnc1 +522959,O=C(CN1CCN(c2cccc(Cl)c2)C1=O)NCc1cccnc1,345.11128,[M+H]+,60.0,test,O=C(CN1CCN(c2cccc(Cl)c2)C1=O)NCc1cccnc1 +522960,O=C(CN1CCN(c2cccc(Cl)c2)C1=O)NCc1cccnc1,345.11128,[M+H]+,30.0,test,O=C(CN1CCN(c2cccc(Cl)c2)C1=O)NCc1cccnc1 +522961,O=C(CN1CCN(c2cccc(Cl)c2)C1=O)NCc1cccnc1,345.11128,[M+H]+,20.0,test,O=C(CN1CCN(c2cccc(Cl)c2)C1=O)NCc1cccnc1 +522962,O=C(CN1CCN(c2cccc(Cl)c2)C1=O)NCc1cccnc1,345.11128,[M+H]+,30.0,test,O=C(CN1CCN(c2cccc(Cl)c2)C1=O)NCc1cccnc1 +522963,O=C(CN1CCN(c2cccc(Cl)c2)C1=O)NCc1cccnc1,345.11128,[M+H]+,60.0,test,O=C(CN1CCN(c2cccc(Cl)c2)C1=O)NCc1cccnc1 +522964,O=C(CN1CCN(c2cccc(Cl)c2)C1=O)NCc1cccnc1,345.11128,[M+H]+,20.0,test,O=C(CN1CCN(c2cccc(Cl)c2)C1=O)NCc1cccnc1 +522965,CCCc1c(C(=O)NCc2ccco2)nnn1-c1ccc(Cl)cc1,345.11128,[M+H]+,20.0,test,CCCc1c(C(=O)NCc2ccco2)nnn1-c1ccc(Cl)cc1 +522966,CCCc1c(C(=O)NCc2ccco2)nnn1-c1ccc(Cl)cc1,345.11128,[M+H]+,20.0,test,CCCc1c(C(=O)NCc2ccco2)nnn1-c1ccc(Cl)cc1 +522967,CCCc1c(C(=O)NCc2ccco2)nnn1-c1ccc(Cl)cc1,345.11128,[M+H]+,60.0,test,CCCc1c(C(=O)NCc2ccco2)nnn1-c1ccc(Cl)cc1 +522968,CCCc1c(C(=O)NCc2ccco2)nnn1-c1ccc(Cl)cc1,345.11128,[M+H]+,15.0,test,CCCc1c(C(=O)NCc2ccco2)nnn1-c1ccc(Cl)cc1 +522969,CCCc1c(C(=O)NCc2ccco2)nnn1-c1ccc(Cl)cc1,345.11128,[M+H]+,20.0,test,CCCc1c(C(=O)NCc2ccco2)nnn1-c1ccc(Cl)cc1 +522970,Cc1nc(C2CN(C(=O)Cc3c[nH]c4c3cc(Cl)cc4)CCO2)no1,359.09164,[M-H]-,20.0,test,Cc1nc(C2CN(C(=O)Cc3c[nH]c4ccc(Cl)cc34)CCO2)no1 +522971,Cc1nc(C2CN(C(=O)Cc3c[nH]c4c3cc(Cl)cc4)CCO2)no1,359.09164,[M-H]-,20.0,test,Cc1nc(C2CN(C(=O)Cc3c[nH]c4ccc(Cl)cc34)CCO2)no1 +522972,Cc1nc(C2CN(C(=O)Cc3c[nH]c4c3cc(Cl)cc4)CCO2)no1,359.09164,[M-H]-,60.0,test,Cc1nc(C2CN(C(=O)Cc3c[nH]c4ccc(Cl)cc34)CCO2)no1 +522973,Cc1nc(C2CN(C(=O)Cc3c[nH]c4c3cc(Cl)cc4)CCO2)no1,359.09164,[M-H]-,30.0,test,Cc1nc(C2CN(C(=O)Cc3c[nH]c4ccc(Cl)cc34)CCO2)no1 +522974,Cc1nc(C2CN(C(=O)Cc3c[nH]c4c3cc(Cl)cc4)CCO2)no1,359.09164,[M-H]-,20.0,test,Cc1nc(C2CN(C(=O)Cc3c[nH]c4ccc(Cl)cc34)CCO2)no1 +522975,Cc1nc(C2CN(C(=O)Cc3c[nH]c4c3cc(Cl)cc4)CCO2)no1,361.10619,[M+H]+,20.0,test,Cc1nc(C2CN(C(=O)Cc3c[nH]c4ccc(Cl)cc34)CCO2)no1 +522976,Cc1nc(C2CN(C(=O)Cc3c[nH]c4c3cc(Cl)cc4)CCO2)no1,361.10619,[M+H]+,20.0,test,Cc1nc(C2CN(C(=O)Cc3c[nH]c4ccc(Cl)cc34)CCO2)no1 +522977,Cc1nc(C2CN(C(=O)Cc3c[nH]c4c3cc(Cl)cc4)CCO2)no1,361.10619,[M+H]+,60.0,test,Cc1nc(C2CN(C(=O)Cc3c[nH]c4ccc(Cl)cc34)CCO2)no1 +522978,Cc1nc(C2CN(C(=O)Cc3c[nH]c4c3cc(Cl)cc4)CCO2)no1,361.10619,[M+H]+,30.0,test,Cc1nc(C2CN(C(=O)Cc3c[nH]c4ccc(Cl)cc34)CCO2)no1 +522979,Cc1nc(C2CN(C(=O)Cc3c[nH]c4c3cc(Cl)cc4)CCO2)no1,361.10619,[M+H]+,20.0,test,Cc1nc(C2CN(C(=O)Cc3c[nH]c4ccc(Cl)cc34)CCO2)no1 +522980,Cc1nc(-c2cc(S(=O)(=O)NCC(=O)NCc3ccccc3Cl)c(C)s2)no1,439.0307,[M-H]-,20.0,test,Cc1nc(-c2cc(S(=O)(=O)NCC(=O)NCc3ccccc3Cl)c(C)s2)no1 +522981,Cc1nc(-c2cc(S(=O)(=O)NCC(=O)NCc3ccccc3Cl)c(C)s2)no1,439.0307,[M-H]-,20.0,test,Cc1nc(-c2cc(S(=O)(=O)NCC(=O)NCc3ccccc3Cl)c(C)s2)no1 +522982,Cc1nc(-c2cc(S(=O)(=O)NCC(=O)NCc3ccccc3Cl)c(C)s2)no1,439.0307,[M-H]-,60.0,test,Cc1nc(-c2cc(S(=O)(=O)NCC(=O)NCc3ccccc3Cl)c(C)s2)no1 +522983,Cc1nc(-c2cc(S(=O)(=O)NCC(=O)NCc3ccccc3Cl)c(C)s2)no1,439.0307,[M-H]-,30.0,test,Cc1nc(-c2cc(S(=O)(=O)NCC(=O)NCc3ccccc3Cl)c(C)s2)no1 +522984,Cc1nc(-c2cc(S(=O)(=O)NCC(=O)NCc3ccccc3Cl)c(C)s2)no1,439.0307,[M-H]-,20.0,test,Cc1nc(-c2cc(S(=O)(=O)NCC(=O)NCc3ccccc3Cl)c(C)s2)no1 +522985,Cc1nc(-c2cc(S(=O)(=O)NCC(=O)NCc3ccccc3Cl)c(C)s2)no1,439.0307,[M-H]-,30.0,test,Cc1nc(-c2cc(S(=O)(=O)NCC(=O)NCc3ccccc3Cl)c(C)s2)no1 +522986,Cc1nc(-c2cc(S(=O)(=O)NCC(=O)NCc3ccccc3Cl)c(C)s2)no1,439.0307,[M-H]-,60.0,test,Cc1nc(-c2cc(S(=O)(=O)NCC(=O)NCc3ccccc3Cl)c(C)s2)no1 +522987,Cc1nc(-c2cc(S(=O)(=O)NCC(=O)NCc3ccccc3Cl)c(C)s2)no1,439.0307,[M-H]-,20.0,test,Cc1nc(-c2cc(S(=O)(=O)NCC(=O)NCc3ccccc3Cl)c(C)s2)no1 +522988,Cc1nc(-c2cc(S(=O)(=O)NCC(=O)NCc3ccccc3Cl)c(C)s2)no1,475.00738,[M+Cl]-,20.0,test,Cc1nc(-c2cc(S(=O)(=O)NCC(=O)NCc3ccccc3Cl)c(C)s2)no1 +522989,Cc1nc(-c2cc(S(=O)(=O)NCC(=O)NCc3ccccc3Cl)c(C)s2)no1,475.00738,[M+Cl]-,20.0,test,Cc1nc(-c2cc(S(=O)(=O)NCC(=O)NCc3ccccc3Cl)c(C)s2)no1 +522990,Cc1nc(-c2cc(S(=O)(=O)NCC(=O)NCc3ccccc3Cl)c(C)s2)no1,475.00738,[M+Cl]-,60.0,test,Cc1nc(-c2cc(S(=O)(=O)NCC(=O)NCc3ccccc3Cl)c(C)s2)no1 +522991,Cc1nc(-c2cc(S(=O)(=O)NCC(=O)NCc3ccccc3Cl)c(C)s2)no1,475.00738,[M+Cl]-,15.0,test,Cc1nc(-c2cc(S(=O)(=O)NCC(=O)NCc3ccccc3Cl)c(C)s2)no1 +522992,Cc1nc(-c2cc(S(=O)(=O)NCC(=O)NCc3ccccc3Cl)c(C)s2)no1,475.00738,[M+Cl]-,20.0,test,Cc1nc(-c2cc(S(=O)(=O)NCC(=O)NCc3ccccc3Cl)c(C)s2)no1 +522993,Cc1nc(-c2cc(S(=O)(=O)NCC(=O)NCc3ccccc3Cl)c(C)s2)no1,441.04525,[M+H]+,20.0,test,Cc1nc(-c2cc(S(=O)(=O)NCC(=O)NCc3ccccc3Cl)c(C)s2)no1 +522994,Cc1nc(-c2cc(S(=O)(=O)NCC(=O)NCc3ccccc3Cl)c(C)s2)no1,441.04525,[M+H]+,20.0,test,Cc1nc(-c2cc(S(=O)(=O)NCC(=O)NCc3ccccc3Cl)c(C)s2)no1 +522995,Cc1nc(-c2cc(S(=O)(=O)NCC(=O)NCc3ccccc3Cl)c(C)s2)no1,441.04525,[M+H]+,60.0,test,Cc1nc(-c2cc(S(=O)(=O)NCC(=O)NCc3ccccc3Cl)c(C)s2)no1 +522996,Cc1nc(-c2cc(S(=O)(=O)NCC(=O)NCc3ccccc3Cl)c(C)s2)no1,441.04525,[M+H]+,15.0,test,Cc1nc(-c2cc(S(=O)(=O)NCC(=O)NCc3ccccc3Cl)c(C)s2)no1 +522997,Cc1nc(-c2cc(S(=O)(=O)NCC(=O)NCc3ccccc3Cl)c(C)s2)no1,441.04525,[M+H]+,20.0,test,Cc1nc(-c2cc(S(=O)(=O)NCC(=O)NCc3ccccc3Cl)c(C)s2)no1 +522998,Cc1nc(-c2cc(S(=O)(=O)NCC(=O)NCc3ccccc3Cl)c(C)s2)no1,441.04525,[M+H]+,60.0,test,Cc1nc(-c2cc(S(=O)(=O)NCC(=O)NCc3ccccc3Cl)c(C)s2)no1 +522999,Cc1nc(-c2cc(S(=O)(=O)NCC(=O)NCc3ccccc3Cl)c(C)s2)no1,441.04525,[M+H]+,20.0,test,Cc1nc(-c2cc(S(=O)(=O)NCC(=O)NCc3ccccc3Cl)c(C)s2)no1 +523000,Cc1nc(-c2cc(S(=O)(=O)NCC(=O)NCc3ccccc3Cl)c(C)s2)no1,441.04525,[M+H]+,15.0,test,Cc1nc(-c2cc(S(=O)(=O)NCC(=O)NCc3ccccc3Cl)c(C)s2)no1 +523001,Cc1ccccc1CSc1nnc(Cc2ccc(Cl)cc2)n1N,345.09352,[M+H]+,20.0,test,Cc1ccccc1CSc1nnc(Cc2ccc(Cl)cc2)n1N +523002,Cc1ccccc1CSc1nnc(Cc2ccc(Cl)cc2)n1N,345.09352,[M+H]+,20.0,test,Cc1ccccc1CSc1nnc(Cc2ccc(Cl)cc2)n1N +523003,Cc1ccccc1CSc1nnc(Cc2ccc(Cl)cc2)n1N,345.09352,[M+H]+,60.0,test,Cc1ccccc1CSc1nnc(Cc2ccc(Cl)cc2)n1N +523004,Cc1ccccc1CSc1nnc(Cc2ccc(Cl)cc2)n1N,345.09352,[M+H]+,30.0,test,Cc1ccccc1CSc1nnc(Cc2ccc(Cl)cc2)n1N +523005,Cc1ccccc1CSc1nnc(Cc2ccc(Cl)cc2)n1N,345.09352,[M+H]+,20.0,test,Cc1ccccc1CSc1nnc(Cc2ccc(Cl)cc2)n1N +523006,Cc1ccccc1CSc1nnc(Cc2ccc(Cl)cc2)n1N,345.09352,[M+H]+,60.0,test,Cc1ccccc1CSc1nnc(Cc2ccc(Cl)cc2)n1N +523007,Cc1ccccc1CSc1nnc(Cc2ccc(Cl)cc2)n1N,345.09352,[M+H]+,30.0,test,Cc1ccccc1CSc1nnc(Cc2ccc(Cl)cc2)n1N +523008,Cc1ccccc1CSc1nnc(Cc2ccc(Cl)cc2)n1N,345.09352,[M+H]+,20.0,test,Cc1ccccc1CSc1nnc(Cc2ccc(Cl)cc2)n1N +523009,CN1CCN(c2ncnc3scc(-c4ccccc4Cl)c23)CC1,345.09352,[M+H]+,20.0,test,CN1CCN(c2ncnc3scc(-c4ccccc4Cl)c23)CC1 +523010,CN1CCN(c2ncnc3scc(-c4ccccc4Cl)c23)CC1,345.09352,[M+H]+,20.0,test,CN1CCN(c2ncnc3scc(-c4ccccc4Cl)c23)CC1 +523011,CN1CCN(c2ncnc3scc(-c4ccccc4Cl)c23)CC1,345.09352,[M+H]+,30.0,test,CN1CCN(c2ncnc3scc(-c4ccccc4Cl)c23)CC1 +523012,CN1CCN(c2ncnc3scc(-c4ccccc4Cl)c23)CC1,345.09352,[M+H]+,60.0,test,CN1CCN(c2ncnc3scc(-c4ccccc4Cl)c23)CC1 +523013,CN1CCN(c2ncnc3scc(-c4ccccc4Cl)c23)CC1,345.09352,[M+H]+,15.0,test,CN1CCN(c2ncnc3scc(-c4ccccc4Cl)c23)CC1 +523014,CN1CCN(c2ncnc3scc(-c4ccccc4Cl)c23)CC1,345.09352,[M+H]+,20.0,test,CN1CCN(c2ncnc3scc(-c4ccccc4Cl)c23)CC1 +523015,CN1CCN(c2ncnc3scc(-c4ccccc4Cl)c23)CC1,345.09352,[M+H]+,60.0,test,CN1CCN(c2ncnc3scc(-c4ccccc4Cl)c23)CC1 +523016,CN1CCN(c2ncnc3scc(-c4ccccc4Cl)c23)CC1,345.09352,[M+H]+,20.0,test,CN1CCN(c2ncnc3scc(-c4ccccc4Cl)c23)CC1 +523017,CC[C@@H](C)NS(=O)(=O)c1cc(C(=O)Nc2cc(F)c(F)cc2)c(F)cc1,385.08392,[M-H]-,20.0,test,CC[C@@H](C)NS(=O)(=O)c1ccc(F)c(C(=O)Nc2ccc(F)c(F)c2)c1 +523018,CC[C@@H](C)NS(=O)(=O)c1cc(C(=O)Nc2cc(F)c(F)cc2)c(F)cc1,385.08392,[M-H]-,20.0,test,CC[C@@H](C)NS(=O)(=O)c1ccc(F)c(C(=O)Nc2ccc(F)c(F)c2)c1 +523019,CC[C@@H](C)NS(=O)(=O)c1cc(C(=O)Nc2cc(F)c(F)cc2)c(F)cc1,385.08392,[M-H]-,60.0,test,CC[C@@H](C)NS(=O)(=O)c1ccc(F)c(C(=O)Nc2ccc(F)c(F)c2)c1 +523020,CC[C@@H](C)NS(=O)(=O)c1cc(C(=O)Nc2cc(F)c(F)cc2)c(F)cc1,385.08392,[M-H]-,30.0,test,CC[C@@H](C)NS(=O)(=O)c1ccc(F)c(C(=O)Nc2ccc(F)c(F)c2)c1 +523021,CC[C@@H](C)NS(=O)(=O)c1cc(C(=O)Nc2cc(F)c(F)cc2)c(F)cc1,385.08392,[M-H]-,20.0,test,CC[C@@H](C)NS(=O)(=O)c1ccc(F)c(C(=O)Nc2ccc(F)c(F)c2)c1 +523022,CC[C@@H](C)NS(=O)(=O)c1cc(C(=O)Nc2cc(F)c(F)cc2)c(F)cc1,385.08392,[M-H]-,60.0,test,CC[C@@H](C)NS(=O)(=O)c1ccc(F)c(C(=O)Nc2ccc(F)c(F)c2)c1 +523023,CC[C@@H](C)NS(=O)(=O)c1cc(C(=O)Nc2cc(F)c(F)cc2)c(F)cc1,385.08392,[M-H]-,30.0,test,CC[C@@H](C)NS(=O)(=O)c1ccc(F)c(C(=O)Nc2ccc(F)c(F)c2)c1 +523024,CC[C@@H](C)NS(=O)(=O)c1cc(C(=O)Nc2cc(F)c(F)cc2)c(F)cc1,385.08392,[M-H]-,20.0,test,CC[C@@H](C)NS(=O)(=O)c1ccc(F)c(C(=O)Nc2ccc(F)c(F)c2)c1 +523025,CC[C@@H](C)NS(=O)(=O)c1cc(C(=O)Nc2cc(F)c(F)cc2)c(F)cc1,421.0606,[M+Cl]-,20.0,test,CC[C@@H](C)NS(=O)(=O)c1ccc(F)c(C(=O)Nc2ccc(F)c(F)c2)c1 +523026,CC[C@@H](C)NS(=O)(=O)c1cc(C(=O)Nc2cc(F)c(F)cc2)c(F)cc1,421.0606,[M+Cl]-,20.0,test,CC[C@@H](C)NS(=O)(=O)c1ccc(F)c(C(=O)Nc2ccc(F)c(F)c2)c1 +523027,CC[C@@H](C)NS(=O)(=O)c1cc(C(=O)Nc2cc(F)c(F)cc2)c(F)cc1,421.0606,[M+Cl]-,60.0,test,CC[C@@H](C)NS(=O)(=O)c1ccc(F)c(C(=O)Nc2ccc(F)c(F)c2)c1 +523028,CC[C@@H](C)NS(=O)(=O)c1cc(C(=O)Nc2cc(F)c(F)cc2)c(F)cc1,421.0606,[M+Cl]-,15.0,test,CC[C@@H](C)NS(=O)(=O)c1ccc(F)c(C(=O)Nc2ccc(F)c(F)c2)c1 +523029,CC[C@@H](C)NS(=O)(=O)c1cc(C(=O)Nc2cc(F)c(F)cc2)c(F)cc1,421.0606,[M+Cl]-,20.0,test,CC[C@@H](C)NS(=O)(=O)c1ccc(F)c(C(=O)Nc2ccc(F)c(F)c2)c1 +523030,CC[C@@H](C)NS(=O)(=O)c1cc(C(=O)Nc2cc(F)c(F)cc2)c(F)cc1,431.0894,[M+FA]-,20.0,test,CC[C@@H](C)NS(=O)(=O)c1ccc(F)c(C(=O)Nc2ccc(F)c(F)c2)c1 +523031,CC[C@@H](C)NS(=O)(=O)c1cc(C(=O)Nc2cc(F)c(F)cc2)c(F)cc1,431.0894,[M+FA]-,20.0,test,CC[C@@H](C)NS(=O)(=O)c1ccc(F)c(C(=O)Nc2ccc(F)c(F)c2)c1 +523032,CC[C@@H](C)NS(=O)(=O)c1cc(C(=O)Nc2cc(F)c(F)cc2)c(F)cc1,431.0894,[M+FA]-,60.0,test,CC[C@@H](C)NS(=O)(=O)c1ccc(F)c(C(=O)Nc2ccc(F)c(F)c2)c1 +523033,CC[C@@H](C)NS(=O)(=O)c1cc(C(=O)Nc2cc(F)c(F)cc2)c(F)cc1,431.0894,[M+FA]-,15.0,test,CC[C@@H](C)NS(=O)(=O)c1ccc(F)c(C(=O)Nc2ccc(F)c(F)c2)c1 +523034,CC[C@@H](C)NS(=O)(=O)c1cc(C(=O)Nc2cc(F)c(F)cc2)c(F)cc1,431.0894,[M+FA]-,20.0,test,CC[C@@H](C)NS(=O)(=O)c1ccc(F)c(C(=O)Nc2ccc(F)c(F)c2)c1 +523035,CCOC(=O)c1ccc(NC(=S)NCc2ccc(F)cc2)cc1,331.0922,[M-H]-,20.0,test,CCOC(=O)c1ccc(NC(=S)NCc2ccc(F)cc2)cc1 +523036,CCOC(=O)c1ccc(NC(=S)NCc2ccc(F)cc2)cc1,331.0922,[M-H]-,20.0,test,CCOC(=O)c1ccc(NC(=S)NCc2ccc(F)cc2)cc1 +523037,CCOC(=O)c1ccc(NC(=S)NCc2ccc(F)cc2)cc1,331.0922,[M-H]-,60.0,test,CCOC(=O)c1ccc(NC(=S)NCc2ccc(F)cc2)cc1 +523038,CCOC(=O)c1ccc(NC(=S)NCc2ccc(F)cc2)cc1,331.0922,[M-H]-,15.0,test,CCOC(=O)c1ccc(NC(=S)NCc2ccc(F)cc2)cc1 +523039,CCOC(=O)c1ccc(NC(=S)NCc2ccc(F)cc2)cc1,331.0922,[M-H]-,20.0,test,CCOC(=O)c1ccc(NC(=S)NCc2ccc(F)cc2)cc1 +523040,CCOC(=O)c1ccc(NC(=S)NCc2ccc(F)cc2)cc1,331.0922,[M-H]-,15.0,test,CCOC(=O)c1ccc(NC(=S)NCc2ccc(F)cc2)cc1 +523041,CCOC(=O)c1ccc(NC(=S)NCc2ccc(F)cc2)cc1,331.0922,[M-H]-,20.0,test,CCOC(=O)c1ccc(NC(=S)NCc2ccc(F)cc2)cc1 +523042,CCOC(=O)c1ccc(NC(=S)NCc2ccc(F)cc2)cc1,331.0922,[M-H]-,60.0,test,CCOC(=O)c1ccc(NC(=S)NCc2ccc(F)cc2)cc1 +523043,CCOC(=O)c1ccc(NC(=S)NCc2ccc(F)cc2)cc1,367.06888,[M+Cl]-,20.0,test,CCOC(=O)c1ccc(NC(=S)NCc2ccc(F)cc2)cc1 +523044,CCOC(=O)c1ccc(NC(=S)NCc2ccc(F)cc2)cc1,367.06888,[M+Cl]-,20.0,test,CCOC(=O)c1ccc(NC(=S)NCc2ccc(F)cc2)cc1 +523045,CCOC(=O)c1ccc(NC(=S)NCc2ccc(F)cc2)cc1,367.06888,[M+Cl]-,15.0,test,CCOC(=O)c1ccc(NC(=S)NCc2ccc(F)cc2)cc1 +523046,CCOC(=O)c1ccc(NC(=S)NCc2ccc(F)cc2)cc1,367.06888,[M+Cl]-,60.0,test,CCOC(=O)c1ccc(NC(=S)NCc2ccc(F)cc2)cc1 +523047,CCOC(=O)c1ccc(NC(=S)NCc2ccc(F)cc2)cc1,367.06888,[M+Cl]-,20.0,test,CCOC(=O)c1ccc(NC(=S)NCc2ccc(F)cc2)cc1 +523048,NC(=O)c1c(NC(=O)Cc2ccc(F)cc2)sc2c1CCCC2,331.0922,[M-H]-,20.0,test,NC(=O)c1c(NC(=O)Cc2ccc(F)cc2)sc2c1CCCC2 +523049,NC(=O)c1c(NC(=O)Cc2ccc(F)cc2)sc2c1CCCC2,331.0922,[M-H]-,20.0,test,NC(=O)c1c(NC(=O)Cc2ccc(F)cc2)sc2c1CCCC2 +523050,NC(=O)c1c(NC(=O)Cc2ccc(F)cc2)sc2c1CCCC2,331.0922,[M-H]-,60.0,test,NC(=O)c1c(NC(=O)Cc2ccc(F)cc2)sc2c1CCCC2 +523051,NC(=O)c1c(NC(=O)Cc2ccc(F)cc2)sc2c1CCCC2,331.0922,[M-H]-,30.0,test,NC(=O)c1c(NC(=O)Cc2ccc(F)cc2)sc2c1CCCC2 +523052,NC(=O)c1c(NC(=O)Cc2ccc(F)cc2)sc2c1CCCC2,331.0922,[M-H]-,20.0,test,NC(=O)c1c(NC(=O)Cc2ccc(F)cc2)sc2c1CCCC2 +523053,CCCS(=O)(=O)c1nc2ccccc2n1Cc1ccccc1F,333.10675,[M+H]+,20.0,test,CCCS(=O)(=O)c1nc2ccccc2n1Cc1ccccc1F +523054,CCCS(=O)(=O)c1nc2ccccc2n1Cc1ccccc1F,333.10675,[M+H]+,20.0,test,CCCS(=O)(=O)c1nc2ccccc2n1Cc1ccccc1F +523055,CCCS(=O)(=O)c1nc2ccccc2n1Cc1ccccc1F,333.10675,[M+H]+,60.0,test,CCCS(=O)(=O)c1nc2ccccc2n1Cc1ccccc1F +523056,CCCS(=O)(=O)c1nc2ccccc2n1Cc1ccccc1F,333.10675,[M+H]+,30.0,test,CCCS(=O)(=O)c1nc2ccccc2n1Cc1ccccc1F +523057,CCCS(=O)(=O)c1nc2ccccc2n1Cc1ccccc1F,333.10675,[M+H]+,20.0,test,CCCS(=O)(=O)c1nc2ccccc2n1Cc1ccccc1F +523058,CCCS(=O)(=O)c1nc2ccccc2n1Cc1ccccc1F,333.10675,[M+H]+,60.0,test,CCCS(=O)(=O)c1nc2ccccc2n1Cc1ccccc1F +523059,CCCS(=O)(=O)c1nc2ccccc2n1Cc1ccccc1F,333.10675,[M+H]+,30.0,test,CCCS(=O)(=O)c1nc2ccccc2n1Cc1ccccc1F +523060,CCCS(=O)(=O)c1nc2ccccc2n1Cc1ccccc1F,333.10675,[M+H]+,20.0,test,CCCS(=O)(=O)c1nc2ccccc2n1Cc1ccccc1F +523061,CCOC(=O)c1ccc(NC(=S)NCc2ccc(F)cc2)cc1,333.10675,[M+H]+,20.0,test,CCOC(=O)c1ccc(NC(=S)NCc2ccc(F)cc2)cc1 +523062,CCOC(=O)c1ccc(NC(=S)NCc2ccc(F)cc2)cc1,333.10675,[M+H]+,20.0,test,CCOC(=O)c1ccc(NC(=S)NCc2ccc(F)cc2)cc1 +523063,CCOC(=O)c1ccc(NC(=S)NCc2ccc(F)cc2)cc1,333.10675,[M+H]+,60.0,test,CCOC(=O)c1ccc(NC(=S)NCc2ccc(F)cc2)cc1 +523064,CCOC(=O)c1ccc(NC(=S)NCc2ccc(F)cc2)cc1,333.10675,[M+H]+,30.0,test,CCOC(=O)c1ccc(NC(=S)NCc2ccc(F)cc2)cc1 +523065,CCOC(=O)c1ccc(NC(=S)NCc2ccc(F)cc2)cc1,333.10675,[M+H]+,20.0,test,CCOC(=O)c1ccc(NC(=S)NCc2ccc(F)cc2)cc1 +523066,NC(=O)c1c(NC(=O)Cc2ccc(F)cc2)sc2c1CCCC2,333.10675,[M+H]+,20.0,test,NC(=O)c1c(NC(=O)Cc2ccc(F)cc2)sc2c1CCCC2 +523067,NC(=O)c1c(NC(=O)Cc2ccc(F)cc2)sc2c1CCCC2,333.10675,[M+H]+,20.0,test,NC(=O)c1c(NC(=O)Cc2ccc(F)cc2)sc2c1CCCC2 +523068,NC(=O)c1c(NC(=O)Cc2ccc(F)cc2)sc2c1CCCC2,333.10675,[M+H]+,60.0,test,NC(=O)c1c(NC(=O)Cc2ccc(F)cc2)sc2c1CCCC2 +523069,NC(=O)c1c(NC(=O)Cc2ccc(F)cc2)sc2c1CCCC2,333.10675,[M+H]+,30.0,test,NC(=O)c1c(NC(=O)Cc2ccc(F)cc2)sc2c1CCCC2 +523070,NC(=O)c1c(NC(=O)Cc2ccc(F)cc2)sc2c1CCCC2,333.10675,[M+H]+,20.0,test,NC(=O)c1c(NC(=O)Cc2ccc(F)cc2)sc2c1CCCC2 +523071,Cc1cc2cc(CNS(=O)(=O)c3ccc(F)cc3)ccc2n1C,333.10675,[M+H]+,20.0,test,Cc1cc2cc(CNS(=O)(=O)c3ccc(F)cc3)ccc2n1C +523072,Cc1cc2cc(CNS(=O)(=O)c3ccc(F)cc3)ccc2n1C,333.10675,[M+H]+,20.0,test,Cc1cc2cc(CNS(=O)(=O)c3ccc(F)cc3)ccc2n1C +523073,Cc1cc2cc(CNS(=O)(=O)c3ccc(F)cc3)ccc2n1C,333.10675,[M+H]+,60.0,test,Cc1cc2cc(CNS(=O)(=O)c3ccc(F)cc3)ccc2n1C +523074,Cc1cc2cc(CNS(=O)(=O)c3ccc(F)cc3)ccc2n1C,333.10675,[M+H]+,30.0,test,Cc1cc2cc(CNS(=O)(=O)c3ccc(F)cc3)ccc2n1C +523075,Cc1cc2cc(CNS(=O)(=O)c3ccc(F)cc3)ccc2n1C,333.10675,[M+H]+,20.0,test,Cc1cc2cc(CNS(=O)(=O)c3ccc(F)cc3)ccc2n1C +523076,Cc1cnc(C(=O)Nc2cccc(-c3nc(C)c(C)[nH]3)c2)cn1,306.13603,[M-H]-,20.0,test,Cc1cnc(C(=O)Nc2cccc(-c3nc(C)c(C)[nH]3)c2)cn1 +523077,Cc1cnc(C(=O)Nc2cccc(-c3nc(C)c(C)[nH]3)c2)cn1,306.13603,[M-H]-,20.0,test,Cc1cnc(C(=O)Nc2cccc(-c3nc(C)c(C)[nH]3)c2)cn1 +523078,Cc1cnc(C(=O)Nc2cccc(-c3nc(C)c(C)[nH]3)c2)cn1,306.13603,[M-H]-,60.0,test,Cc1cnc(C(=O)Nc2cccc(-c3nc(C)c(C)[nH]3)c2)cn1 +523079,Cc1cnc(C(=O)Nc2cccc(-c3nc(C)c(C)[nH]3)c2)cn1,306.13603,[M-H]-,30.0,test,Cc1cnc(C(=O)Nc2cccc(-c3nc(C)c(C)[nH]3)c2)cn1 +523080,Cc1cnc(C(=O)Nc2cccc(-c3nc(C)c(C)[nH]3)c2)cn1,306.13603,[M-H]-,20.0,test,Cc1cnc(C(=O)Nc2cccc(-c3nc(C)c(C)[nH]3)c2)cn1 +523081,Cc1cnc(C(=O)Nc2cccc(-c3nc(C)c(C)[nH]3)c2)cn1,352.14151,[M+FA]-,20.0,test,Cc1cnc(C(=O)Nc2cccc(-c3nc(C)c(C)[nH]3)c2)cn1 +523082,Cc1cnc(C(=O)Nc2cccc(-c3nc(C)c(C)[nH]3)c2)cn1,352.14151,[M+FA]-,20.0,test,Cc1cnc(C(=O)Nc2cccc(-c3nc(C)c(C)[nH]3)c2)cn1 +523083,Cc1cnc(C(=O)Nc2cccc(-c3nc(C)c(C)[nH]3)c2)cn1,352.14151,[M+FA]-,60.0,test,Cc1cnc(C(=O)Nc2cccc(-c3nc(C)c(C)[nH]3)c2)cn1 +523084,Cc1cnc(C(=O)Nc2cccc(-c3nc(C)c(C)[nH]3)c2)cn1,352.14151,[M+FA]-,15.0,test,Cc1cnc(C(=O)Nc2cccc(-c3nc(C)c(C)[nH]3)c2)cn1 +523085,Cc1cnc(C(=O)Nc2cccc(-c3nc(C)c(C)[nH]3)c2)cn1,352.14151,[M+FA]-,20.0,test,Cc1cnc(C(=O)Nc2cccc(-c3nc(C)c(C)[nH]3)c2)cn1 +523086,Cc1cnc(C(=O)Nc2cccc(-c3nc(C)c(C)[nH]3)c2)cn1,308.15059,[M+H]+,20.0,test,Cc1cnc(C(=O)Nc2cccc(-c3nc(C)c(C)[nH]3)c2)cn1 +523087,Cc1cnc(C(=O)Nc2cccc(-c3nc(C)c(C)[nH]3)c2)cn1,308.15059,[M+H]+,20.0,test,Cc1cnc(C(=O)Nc2cccc(-c3nc(C)c(C)[nH]3)c2)cn1 +523088,Cc1cnc(C(=O)Nc2cccc(-c3nc(C)c(C)[nH]3)c2)cn1,308.15059,[M+H]+,60.0,test,Cc1cnc(C(=O)Nc2cccc(-c3nc(C)c(C)[nH]3)c2)cn1 +523089,Cc1cnc(C(=O)Nc2cccc(-c3nc(C)c(C)[nH]3)c2)cn1,308.15059,[M+H]+,20.0,test,Cc1cnc(C(=O)Nc2cccc(-c3nc(C)c(C)[nH]3)c2)cn1 +523090,Cc1cnc(C(=O)Nc2cccc(-c3nc(C)c(C)[nH]3)c2)cn1,308.15059,[M+H]+,45.0,test,Cc1cnc(C(=O)Nc2cccc(-c3nc(C)c(C)[nH]3)c2)cn1 +523091,Cc1cnc(C(=O)Nc2cccc(-c3nc(C)c(C)[nH]3)c2)cn1,308.15059,[M+H]+,60.0,test,Cc1cnc(C(=O)Nc2cccc(-c3nc(C)c(C)[nH]3)c2)cn1 +523092,Cc1cnc(C(=O)Nc2cccc(-c3nc(C)c(C)[nH]3)c2)cn1,308.15059,[M+H]+,20.0,test,Cc1cnc(C(=O)Nc2cccc(-c3nc(C)c(C)[nH]3)c2)cn1 +523093,Cc1cnc(C(=O)Nc2cccc(-c3nc(C)c(C)[nH]3)c2)cn1,308.15059,[M+H]+,45.0,test,Cc1cnc(C(=O)Nc2cccc(-c3nc(C)c(C)[nH]3)c2)cn1 +523094,O=C(c1cn2nnnc2cc1)N1CCCC1Cc1ccccc1,308.15059,[M+H]+,20.0,test,O=C(c1ccc2nnnn2c1)N1CCCC1Cc1ccccc1 +523095,O=C(c1cn2nnnc2cc1)N1CCCC1Cc1ccccc1,308.15059,[M+H]+,20.0,test,O=C(c1ccc2nnnn2c1)N1CCCC1Cc1ccccc1 +523096,O=C(c1cn2nnnc2cc1)N1CCCC1Cc1ccccc1,308.15059,[M+H]+,60.0,test,O=C(c1ccc2nnnn2c1)N1CCCC1Cc1ccccc1 +523097,O=C(c1cn2nnnc2cc1)N1CCCC1Cc1ccccc1,308.15059,[M+H]+,30.0,test,O=C(c1ccc2nnnn2c1)N1CCCC1Cc1ccccc1 +523098,O=C(c1cn2nnnc2cc1)N1CCCC1Cc1ccccc1,308.15059,[M+H]+,20.0,test,O=C(c1ccc2nnnn2c1)N1CCCC1Cc1ccccc1 +523099,O=C(Cn1cc(-c2cc3ccccc3nc2)nn1)N1CCCC1,308.15059,[M+H]+,20.0,test,O=C(Cn1cc(-c2cnc3ccccc3c2)nn1)N1CCCC1 +523100,O=C(Cn1cc(-c2cc3ccccc3nc2)nn1)N1CCCC1,308.15059,[M+H]+,20.0,test,O=C(Cn1cc(-c2cnc3ccccc3c2)nn1)N1CCCC1 +523101,O=C(Cn1cc(-c2cc3ccccc3nc2)nn1)N1CCCC1,308.15059,[M+H]+,60.0,test,O=C(Cn1cc(-c2cnc3ccccc3c2)nn1)N1CCCC1 +523102,O=C(Cn1cc(-c2cc3ccccc3nc2)nn1)N1CCCC1,308.15059,[M+H]+,30.0,test,O=C(Cn1cc(-c2cnc3ccccc3c2)nn1)N1CCCC1 +523103,O=C(Cn1cc(-c2cc3ccccc3nc2)nn1)N1CCCC1,308.15059,[M+H]+,20.0,test,O=C(Cn1cc(-c2cnc3ccccc3c2)nn1)N1CCCC1 +523104,O=C(Cn1cc(-c2cc3ccccc3nc2)nn1)N1CCCC1,308.15059,[M+H]+,60.0,test,O=C(Cn1cc(-c2cnc3ccccc3c2)nn1)N1CCCC1 +523105,O=C(Cn1cc(-c2cc3ccccc3nc2)nn1)N1CCCC1,308.15059,[M+H]+,30.0,test,O=C(Cn1cc(-c2cnc3ccccc3c2)nn1)N1CCCC1 +523106,O=C(Cn1cc(-c2cc3ccccc3nc2)nn1)N1CCCC1,308.15059,[M+H]+,20.0,test,O=C(Cn1cc(-c2cnc3ccccc3c2)nn1)N1CCCC1 +523107,c1ccc(C2(c3nc(-c4ncncc4)no3)CCNCC2)cc1,308.15059,[M+H]+,20.0,test,c1ccc(C2(c3nc(-c4ccncn4)no3)CCNCC2)cc1 +523108,c1ccc(C2(c3nc(-c4ncncc4)no3)CCNCC2)cc1,308.15059,[M+H]+,20.0,test,c1ccc(C2(c3nc(-c4ccncn4)no3)CCNCC2)cc1 +523109,c1ccc(C2(c3nc(-c4ncncc4)no3)CCNCC2)cc1,308.15059,[M+H]+,60.0,test,c1ccc(C2(c3nc(-c4ccncn4)no3)CCNCC2)cc1 +523110,c1ccc(C2(c3nc(-c4ncncc4)no3)CCNCC2)cc1,308.15059,[M+H]+,20.0,test,c1ccc(C2(c3nc(-c4ccncn4)no3)CCNCC2)cc1 +523111,c1ccc(C2(c3nc(-c4ncncc4)no3)CCNCC2)cc1,308.15059,[M+H]+,45.0,test,c1ccc(C2(c3nc(-c4ccncn4)no3)CCNCC2)cc1 +523112,Cc1cnc(C)c(N2CC(c3nc(-c4ccccc4)no3)C2)n1,272.12947,[M+H-2H2O]+,20.0,test,Cc1cnc(C)c(N2CC(c3nc(-c4ccccc4)no3)C2)n1 +523113,Cc1cnc(C)c(N2CC(c3nc(-c4ccccc4)no3)C2)n1,272.12947,[M+H-2H2O]+,20.0,test,Cc1cnc(C)c(N2CC(c3nc(-c4ccccc4)no3)C2)n1 +523114,Cc1cnc(C)c(N2CC(c3nc(-c4ccccc4)no3)C2)n1,272.12947,[M+H-2H2O]+,60.0,test,Cc1cnc(C)c(N2CC(c3nc(-c4ccccc4)no3)C2)n1 +523115,Cc1cnc(C)c(N2CC(c3nc(-c4ccccc4)no3)C2)n1,272.12947,[M+H-2H2O]+,30.0,test,Cc1cnc(C)c(N2CC(c3nc(-c4ccccc4)no3)C2)n1 +523116,Cc1cnc(C)c(N2CC(c3nc(-c4ccccc4)no3)C2)n1,272.12947,[M+H-2H2O]+,20.0,test,Cc1cnc(C)c(N2CC(c3nc(-c4ccccc4)no3)C2)n1 +523117,Cc1cnc(C)c(N2CC(c3nc(-c4ccccc4)no3)C2)n1,308.15059,[M+H]+,20.0,test,Cc1cnc(C)c(N2CC(c3nc(-c4ccccc4)no3)C2)n1 +523118,Cc1cnc(C)c(N2CC(c3nc(-c4ccccc4)no3)C2)n1,308.15059,[M+H]+,20.0,test,Cc1cnc(C)c(N2CC(c3nc(-c4ccccc4)no3)C2)n1 +523119,Cc1cnc(C)c(N2CC(c3nc(-c4ccccc4)no3)C2)n1,308.15059,[M+H]+,60.0,test,Cc1cnc(C)c(N2CC(c3nc(-c4ccccc4)no3)C2)n1 +523120,Cc1cnc(C)c(N2CC(c3nc(-c4ccccc4)no3)C2)n1,308.15059,[M+H]+,30.0,test,Cc1cnc(C)c(N2CC(c3nc(-c4ccccc4)no3)C2)n1 +523121,Cc1cnc(C)c(N2CC(c3nc(-c4ccccc4)no3)C2)n1,308.15059,[M+H]+,20.0,test,Cc1cnc(C)c(N2CC(c3nc(-c4ccccc4)no3)C2)n1 +523122,Cc1cnc(C)c(N2CC(c3nc(-c4ccccc4)no3)C2)n1,308.15059,[M+H]+,60.0,test,Cc1cnc(C)c(N2CC(c3nc(-c4ccccc4)no3)C2)n1 +523123,Cc1cnc(C)c(N2CC(c3nc(-c4ccccc4)no3)C2)n1,308.15059,[M+H]+,30.0,test,Cc1cnc(C)c(N2CC(c3nc(-c4ccccc4)no3)C2)n1 +523124,Cc1cnc(C)c(N2CC(c3nc(-c4ccccc4)no3)C2)n1,308.15059,[M+H]+,20.0,test,Cc1cnc(C)c(N2CC(c3nc(-c4ccccc4)no3)C2)n1 +523125,Cc1cn(-c2ccc(NC(=O)Nc3ccccc3C)cc2)nn1,306.13603,[M-H]-,15.0,test,Cc1cn(-c2ccc(NC(=O)Nc3ccccc3C)cc2)nn1 +523126,Cc1cn(-c2ccc(NC(=O)Nc3ccccc3C)cc2)nn1,306.13603,[M-H]-,15.0,test,Cc1cn(-c2ccc(NC(=O)Nc3ccccc3C)cc2)nn1 +523127,Cc1cn(-c2ccc(NC(=O)Nc3ccccc3C)cc2)nn1,306.13603,[M-H]-,20.0,test,Cc1cn(-c2ccc(NC(=O)Nc3ccccc3C)cc2)nn1 +523128,Cc1cn(-c2ccc(NC(=O)Nc3ccccc3C)cc2)nn1,306.13603,[M-H]-,60.0,test,Cc1cn(-c2ccc(NC(=O)Nc3ccccc3C)cc2)nn1 +523129,Cc1cn(-c2ccc(NC(=O)Nc3ccccc3C)cc2)nn1,306.13603,[M-H]-,15.0,test,Cc1cn(-c2ccc(NC(=O)Nc3ccccc3C)cc2)nn1 +523130,Cc1cn(-c2ccc(NC(=O)Nc3ccccc3C)cc2)nn1,342.11271,[M+Cl]-,20.0,test,Cc1cn(-c2ccc(NC(=O)Nc3ccccc3C)cc2)nn1 +523131,Cc1cn(-c2ccc(NC(=O)Nc3ccccc3C)cc2)nn1,342.11271,[M+Cl]-,20.0,test,Cc1cn(-c2ccc(NC(=O)Nc3ccccc3C)cc2)nn1 +523132,Cc1cn(-c2ccc(NC(=O)Nc3ccccc3C)cc2)nn1,342.11271,[M+Cl]-,60.0,test,Cc1cn(-c2ccc(NC(=O)Nc3ccccc3C)cc2)nn1 +523133,Cc1cn(-c2ccc(NC(=O)Nc3ccccc3C)cc2)nn1,342.11271,[M+Cl]-,15.0,test,Cc1cn(-c2ccc(NC(=O)Nc3ccccc3C)cc2)nn1 +523134,Cc1cn(-c2ccc(NC(=O)Nc3ccccc3C)cc2)nn1,342.11271,[M+Cl]-,20.0,test,Cc1cn(-c2ccc(NC(=O)Nc3ccccc3C)cc2)nn1 +523135,Cc1cn(-c2ccc(NC(=O)Nc3ccccc3C)cc2)nn1,352.14151,[M+FA]-,15.0,test,Cc1cn(-c2ccc(NC(=O)Nc3ccccc3C)cc2)nn1 +523136,Cc1cn(-c2ccc(NC(=O)Nc3ccccc3C)cc2)nn1,352.14151,[M+FA]-,15.0,test,Cc1cn(-c2ccc(NC(=O)Nc3ccccc3C)cc2)nn1 +523137,Cc1cn(-c2ccc(NC(=O)Nc3ccccc3C)cc2)nn1,352.14151,[M+FA]-,20.0,test,Cc1cn(-c2ccc(NC(=O)Nc3ccccc3C)cc2)nn1 +523138,Cc1cn(-c2ccc(NC(=O)Nc3ccccc3C)cc2)nn1,352.14151,[M+FA]-,60.0,test,Cc1cn(-c2ccc(NC(=O)Nc3ccccc3C)cc2)nn1 +523139,Cc1cn(-c2ccc(NC(=O)Nc3ccccc3C)cc2)nn1,352.14151,[M+FA]-,15.0,test,Cc1cn(-c2ccc(NC(=O)Nc3ccccc3C)cc2)nn1 +523140,Cc1cn(-c2ccc(NC(=O)Nc3ccccc3C)cc2)nn1,308.15059,[M+H]+,20.0,test,Cc1cn(-c2ccc(NC(=O)Nc3ccccc3C)cc2)nn1 +523141,Cc1cn(-c2ccc(NC(=O)Nc3ccccc3C)cc2)nn1,308.15059,[M+H]+,20.0,test,Cc1cn(-c2ccc(NC(=O)Nc3ccccc3C)cc2)nn1 +523142,Cc1cn(-c2ccc(NC(=O)Nc3ccccc3C)cc2)nn1,308.15059,[M+H]+,60.0,test,Cc1cn(-c2ccc(NC(=O)Nc3ccccc3C)cc2)nn1 +523143,Cc1cn(-c2ccc(NC(=O)Nc3ccccc3C)cc2)nn1,308.15059,[M+H]+,30.0,test,Cc1cn(-c2ccc(NC(=O)Nc3ccccc3C)cc2)nn1 +523144,Cc1cn(-c2ccc(NC(=O)Nc3ccccc3C)cc2)nn1,308.15059,[M+H]+,20.0,test,Cc1cn(-c2ccc(NC(=O)Nc3ccccc3C)cc2)nn1 +523145,Nc1nc(NCc2ccccc2)nc(-c2ccccc2CO)n1,290.14003,[M+H-H2O]+,20.0,test,Nc1nc(NCc2ccccc2)nc(-c2ccccc2CO)n1 +523146,Nc1nc(NCc2ccccc2)nc(-c2ccccc2CO)n1,290.14003,[M+H-H2O]+,20.0,test,Nc1nc(NCc2ccccc2)nc(-c2ccccc2CO)n1 +523147,Nc1nc(NCc2ccccc2)nc(-c2ccccc2CO)n1,290.14003,[M+H-H2O]+,60.0,test,Nc1nc(NCc2ccccc2)nc(-c2ccccc2CO)n1 +523148,Nc1nc(NCc2ccccc2)nc(-c2ccccc2CO)n1,290.14003,[M+H-H2O]+,20.0,test,Nc1nc(NCc2ccccc2)nc(-c2ccccc2CO)n1 +523149,Nc1nc(NCc2ccccc2)nc(-c2ccccc2CO)n1,290.14003,[M+H-H2O]+,45.0,test,Nc1nc(NCc2ccccc2)nc(-c2ccccc2CO)n1 +523150,Nc1nc(NCc2ccccc2)nc(-c2ccccc2CO)n1,308.15059,[M+H]+,20.0,test,Nc1nc(NCc2ccccc2)nc(-c2ccccc2CO)n1 +523151,Nc1nc(NCc2ccccc2)nc(-c2ccccc2CO)n1,308.15059,[M+H]+,20.0,test,Nc1nc(NCc2ccccc2)nc(-c2ccccc2CO)n1 +523152,Nc1nc(NCc2ccccc2)nc(-c2ccccc2CO)n1,308.15059,[M+H]+,60.0,test,Nc1nc(NCc2ccccc2)nc(-c2ccccc2CO)n1 +523153,Nc1nc(NCc2ccccc2)nc(-c2ccccc2CO)n1,308.15059,[M+H]+,30.0,test,Nc1nc(NCc2ccccc2)nc(-c2ccccc2CO)n1 +523154,Nc1nc(NCc2ccccc2)nc(-c2ccccc2CO)n1,308.15059,[M+H]+,20.0,test,Nc1nc(NCc2ccccc2)nc(-c2ccccc2CO)n1 +523155,Cc1ccc(NC(=O)Nc2cccn3nc(C4CC4)nc23)cc1,306.13603,[M-H]-,20.0,test,Cc1ccc(NC(=O)Nc2cccn3nc(C4CC4)nc23)cc1 +523156,Cc1ccc(NC(=O)Nc2cccn3nc(C4CC4)nc23)cc1,306.13603,[M-H]-,20.0,test,Cc1ccc(NC(=O)Nc2cccn3nc(C4CC4)nc23)cc1 +523157,Cc1ccc(NC(=O)Nc2cccn3nc(C4CC4)nc23)cc1,306.13603,[M-H]-,60.0,test,Cc1ccc(NC(=O)Nc2cccn3nc(C4CC4)nc23)cc1 +523158,Cc1ccc(NC(=O)Nc2cccn3nc(C4CC4)nc23)cc1,306.13603,[M-H]-,15.0,test,Cc1ccc(NC(=O)Nc2cccn3nc(C4CC4)nc23)cc1 +523159,Cc1ccc(NC(=O)Nc2cccn3nc(C4CC4)nc23)cc1,306.13603,[M-H]-,20.0,test,Cc1ccc(NC(=O)Nc2cccn3nc(C4CC4)nc23)cc1 +523160,Cc1ccc(NC(=O)Nc2cccn3nc(C4CC4)nc23)cc1,352.14151,[M+FA]-,30.0,test,Cc1ccc(NC(=O)Nc2cccn3nc(C4CC4)nc23)cc1 +523161,O=C(Nc1cccc(-c2ccc3nncn3n2)c1)C1CCCC1,306.13603,[M-H]-,20.0,test,O=C(Nc1cccc(-c2ccc3nncn3n2)c1)C1CCCC1 +523162,O=C(Nc1cccc(-c2ccc3nncn3n2)c1)C1CCCC1,306.13603,[M-H]-,20.0,test,O=C(Nc1cccc(-c2ccc3nncn3n2)c1)C1CCCC1 +523163,O=C(Nc1cccc(-c2ccc3nncn3n2)c1)C1CCCC1,306.13603,[M-H]-,60.0,test,O=C(Nc1cccc(-c2ccc3nncn3n2)c1)C1CCCC1 +523164,O=C(Nc1cccc(-c2ccc3nncn3n2)c1)C1CCCC1,306.13603,[M-H]-,20.0,test,O=C(Nc1cccc(-c2ccc3nncn3n2)c1)C1CCCC1 +523165,O=C(Nc1cccc(-c2ccc3nncn3n2)c1)C1CCCC1,306.13603,[M-H]-,20.0,test,O=C(Nc1cccc(-c2ccc3nncn3n2)c1)C1CCCC1 +523166,O=C(Nc1cccc(-c2ccc3nncn3n2)c1)C1CCCC1,306.13603,[M-H]-,60.0,test,O=C(Nc1cccc(-c2ccc3nncn3n2)c1)C1CCCC1 +523167,O=C(Nc1cccc(-c2ccc3nncn3n2)c1)C1CCCC1,342.11271,[M+Cl]-,20.0,test,O=C(Nc1cccc(-c2ccc3nncn3n2)c1)C1CCCC1 +523168,O=C(Nc1cccc(-c2ccc3nncn3n2)c1)C1CCCC1,342.11271,[M+Cl]-,20.0,test,O=C(Nc1cccc(-c2ccc3nncn3n2)c1)C1CCCC1 +523169,O=C(Nc1cccc(-c2ccc3nncn3n2)c1)C1CCCC1,342.11271,[M+Cl]-,60.0,test,O=C(Nc1cccc(-c2ccc3nncn3n2)c1)C1CCCC1 +523170,O=C(Nc1cccc(-c2ccc3nncn3n2)c1)C1CCCC1,342.11271,[M+Cl]-,15.0,test,O=C(Nc1cccc(-c2ccc3nncn3n2)c1)C1CCCC1 +523171,O=C(Nc1cccc(-c2ccc3nncn3n2)c1)C1CCCC1,352.14151,[M+FA]-,20.0,test,O=C(Nc1cccc(-c2ccc3nncn3n2)c1)C1CCCC1 +523172,O=C(Nc1cccc(-c2ccc3nncn3n2)c1)C1CCCC1,352.14151,[M+FA]-,20.0,test,O=C(Nc1cccc(-c2ccc3nncn3n2)c1)C1CCCC1 +523173,O=C(Nc1cccc(-c2ccc3nncn3n2)c1)C1CCCC1,352.14151,[M+FA]-,60.0,test,O=C(Nc1cccc(-c2ccc3nncn3n2)c1)C1CCCC1 +523174,O=C(Nc1cccc(-c2ccc3nncn3n2)c1)C1CCCC1,352.14151,[M+FA]-,15.0,test,O=C(Nc1cccc(-c2ccc3nncn3n2)c1)C1CCCC1 +523175,O=C(Nc1cccc(-c2ccc3nncn3n2)c1)C1CCCC1,352.14151,[M+FA]-,20.0,test,O=C(Nc1cccc(-c2ccc3nncn3n2)c1)C1CCCC1 +523176,CC(NC(=O)Cn1nnc(-c2ccccc2)n1)c1ccccc1,306.13603,[M-H]-,20.0,test,CC(NC(=O)Cn1nnc(-c2ccccc2)n1)c1ccccc1 +523177,CC(NC(=O)Cn1nnc(-c2ccccc2)n1)c1ccccc1,306.13603,[M-H]-,20.0,test,CC(NC(=O)Cn1nnc(-c2ccccc2)n1)c1ccccc1 +523178,CC(NC(=O)Cn1nnc(-c2ccccc2)n1)c1ccccc1,306.13603,[M-H]-,15.0,test,CC(NC(=O)Cn1nnc(-c2ccccc2)n1)c1ccccc1 +523179,CC(NC(=O)Cn1nnc(-c2ccccc2)n1)c1ccccc1,306.13603,[M-H]-,20.0,test,CC(NC(=O)Cn1nnc(-c2ccccc2)n1)c1ccccc1 +523180,CC(NC(=O)Cn1nnc(-c2ccccc2)n1)c1ccccc1,352.14151,[M+FA]-,20.0,test,CC(NC(=O)Cn1nnc(-c2ccccc2)n1)c1ccccc1 +523181,CC(NC(=O)Cn1nnc(-c2ccccc2)n1)c1ccccc1,352.14151,[M+FA]-,20.0,test,CC(NC(=O)Cn1nnc(-c2ccccc2)n1)c1ccccc1 +523182,CC(NC(=O)Cn1nnc(-c2ccccc2)n1)c1ccccc1,352.14151,[M+FA]-,60.0,test,CC(NC(=O)Cn1nnc(-c2ccccc2)n1)c1ccccc1 +523183,CC(NC(=O)Cn1nnc(-c2ccccc2)n1)c1ccccc1,352.14151,[M+FA]-,15.0,test,CC(NC(=O)Cn1nnc(-c2ccccc2)n1)c1ccccc1 +523184,CC(NC(=O)Cn1nnc(-c2ccccc2)n1)c1ccccc1,352.14151,[M+FA]-,20.0,test,CC(NC(=O)Cn1nnc(-c2ccccc2)n1)c1ccccc1 +523185,O=C(NCCn1cccc1)c1cccc(Nc2ncccn2)c1,306.13603,[M-H]-,20.0,test,O=C(NCCn1cccc1)c1cccc(Nc2ncccn2)c1 +523186,O=C(NCCn1cccc1)c1cccc(Nc2ncccn2)c1,306.13603,[M-H]-,20.0,test,O=C(NCCn1cccc1)c1cccc(Nc2ncccn2)c1 +523187,O=C(NCCn1cccc1)c1cccc(Nc2ncccn2)c1,306.13603,[M-H]-,45.0,test,O=C(NCCn1cccc1)c1cccc(Nc2ncccn2)c1 +523188,O=C(NCCn1cccc1)c1cccc(Nc2ncccn2)c1,306.13603,[M-H]-,60.0,test,O=C(NCCn1cccc1)c1cccc(Nc2ncccn2)c1 +523189,O=C(NCCn1cccc1)c1cccc(Nc2ncccn2)c1,306.13603,[M-H]-,20.0,test,O=C(NCCn1cccc1)c1cccc(Nc2ncccn2)c1 +523190,O=C(NCCn1cccc1)c1cccc(Nc2ncccn2)c1,352.14151,[M+FA]-,20.0,test,O=C(NCCn1cccc1)c1cccc(Nc2ncccn2)c1 +523191,O=C(NCCn1cccc1)c1cccc(Nc2ncccn2)c1,352.14151,[M+FA]-,20.0,test,O=C(NCCn1cccc1)c1cccc(Nc2ncccn2)c1 +523192,O=C(NCCn1cccc1)c1cccc(Nc2ncccn2)c1,352.14151,[M+FA]-,60.0,test,O=C(NCCn1cccc1)c1cccc(Nc2ncccn2)c1 +523193,O=C(NCCn1cccc1)c1cccc(Nc2ncccn2)c1,352.14151,[M+FA]-,15.0,test,O=C(NCCn1cccc1)c1cccc(Nc2ncccn2)c1 +523194,O=C(NCCn1cccc1)c1cccc(Nc2ncccn2)c1,352.14151,[M+FA]-,20.0,test,O=C(NCCn1cccc1)c1cccc(Nc2ncccn2)c1 +523195,Cc1cc(C)cc(NC(=O)Cc2nc(-c3ccccn3)n[nH]2)c1,306.13603,[M-H]-,20.0,test,Cc1cc(C)cc(NC(=O)Cc2nc(-c3ccccn3)n[nH]2)c1 +523196,Cc1cc(C)cc(NC(=O)Cc2nc(-c3ccccn3)n[nH]2)c1,306.13603,[M-H]-,20.0,test,Cc1cc(C)cc(NC(=O)Cc2nc(-c3ccccn3)n[nH]2)c1 +523197,Cc1cc(C)cc(NC(=O)Cc2nc(-c3ccccn3)n[nH]2)c1,306.13603,[M-H]-,60.0,test,Cc1cc(C)cc(NC(=O)Cc2nc(-c3ccccn3)n[nH]2)c1 +523198,Cc1cc(C)cc(NC(=O)Cc2nc(-c3ccccn3)n[nH]2)c1,306.13603,[M-H]-,30.0,test,Cc1cc(C)cc(NC(=O)Cc2nc(-c3ccccn3)n[nH]2)c1 +523199,Cc1cc(C)cc(NC(=O)Cc2nc(-c3ccccn3)n[nH]2)c1,306.13603,[M-H]-,20.0,test,Cc1cc(C)cc(NC(=O)Cc2nc(-c3ccccn3)n[nH]2)c1 +523200,Cc1cc(C)cc(NC(=O)Cc2nc(-c3ccccn3)n[nH]2)c1,306.13603,[M-H]-,30.0,test,Cc1cc(C)cc(NC(=O)Cc2nc(-c3ccccn3)n[nH]2)c1 +523201,Cc1cc(C)cc(NC(=O)Cc2nc(-c3ccccn3)n[nH]2)c1,306.13603,[M-H]-,60.0,test,Cc1cc(C)cc(NC(=O)Cc2nc(-c3ccccn3)n[nH]2)c1 +523202,Cc1cc(C)cc(NC(=O)Cc2nc(-c3ccccn3)n[nH]2)c1,306.13603,[M-H]-,20.0,test,Cc1cc(C)cc(NC(=O)Cc2nc(-c3ccccn3)n[nH]2)c1 +523203,Cc1cc(C)cc(NC(=O)Cc2nc(-c3ccccn3)n[nH]2)c1,342.11271,[M+Cl]-,20.0,test,Cc1cc(C)cc(NC(=O)Cc2nc(-c3ccccn3)n[nH]2)c1 +523204,Cc1cc(C)cc(NC(=O)Cc2nc(-c3ccccn3)n[nH]2)c1,342.11271,[M+Cl]-,20.0,test,Cc1cc(C)cc(NC(=O)Cc2nc(-c3ccccn3)n[nH]2)c1 +523205,Cc1cc(C)cc(NC(=O)Cc2nc(-c3ccccn3)n[nH]2)c1,342.11271,[M+Cl]-,60.0,test,Cc1cc(C)cc(NC(=O)Cc2nc(-c3ccccn3)n[nH]2)c1 +523206,Cc1cc(C)cc(NC(=O)Cc2nc(-c3ccccn3)n[nH]2)c1,342.11271,[M+Cl]-,15.0,test,Cc1cc(C)cc(NC(=O)Cc2nc(-c3ccccn3)n[nH]2)c1 +523207,Cc1cc(C)cc(NC(=O)Cc2nc(-c3ccccn3)n[nH]2)c1,342.11271,[M+Cl]-,20.0,test,Cc1cc(C)cc(NC(=O)Cc2nc(-c3ccccn3)n[nH]2)c1 +523208,CC(C)c1ccc(NC(=O)c2cccc(-n3cnnn3)c2)cc1,306.13603,[M-H]-,20.0,test,CC(C)c1ccc(NC(=O)c2cccc(-n3cnnn3)c2)cc1 +523209,CC(C)c1ccc(NC(=O)c2cccc(-n3cnnn3)c2)cc1,306.13603,[M-H]-,20.0,test,CC(C)c1ccc(NC(=O)c2cccc(-n3cnnn3)c2)cc1 +523210,CC(C)c1ccc(NC(=O)c2cccc(-n3cnnn3)c2)cc1,306.13603,[M-H]-,60.0,test,CC(C)c1ccc(NC(=O)c2cccc(-n3cnnn3)c2)cc1 +523211,CC(C)c1ccc(NC(=O)c2cccc(-n3cnnn3)c2)cc1,306.13603,[M-H]-,30.0,test,CC(C)c1ccc(NC(=O)c2cccc(-n3cnnn3)c2)cc1 +523212,CC(C)c1ccc(NC(=O)c2cccc(-n3cnnn3)c2)cc1,306.13603,[M-H]-,20.0,test,CC(C)c1ccc(NC(=O)c2cccc(-n3cnnn3)c2)cc1 +523213,CC(C)c1ccc(NC(=O)c2cccc(-n3cnnn3)c2)cc1,306.13603,[M-H]-,20.0,test,CC(C)c1ccc(NC(=O)c2cccc(-n3cnnn3)c2)cc1 +523214,CC(C)c1ccc(NC(=O)c2cccc(-n3cnnn3)c2)cc1,306.13603,[M-H]-,30.0,test,CC(C)c1ccc(NC(=O)c2cccc(-n3cnnn3)c2)cc1 +523215,CC(C)c1ccc(NC(=O)c2cccc(-n3cnnn3)c2)cc1,306.13603,[M-H]-,60.0,test,CC(C)c1ccc(NC(=O)c2cccc(-n3cnnn3)c2)cc1 +523216,CC(C)c1ccc(NC(=O)c2cccc(-n3cnnn3)c2)cc1,342.11271,[M+Cl]-,20.0,test,CC(C)c1ccc(NC(=O)c2cccc(-n3cnnn3)c2)cc1 +523217,CC(C)c1ccc(NC(=O)c2cccc(-n3cnnn3)c2)cc1,342.11271,[M+Cl]-,20.0,test,CC(C)c1ccc(NC(=O)c2cccc(-n3cnnn3)c2)cc1 +523218,CC(C)c1ccc(NC(=O)c2cccc(-n3cnnn3)c2)cc1,342.11271,[M+Cl]-,60.0,test,CC(C)c1ccc(NC(=O)c2cccc(-n3cnnn3)c2)cc1 +523219,CC(C)c1ccc(NC(=O)c2cccc(-n3cnnn3)c2)cc1,342.11271,[M+Cl]-,15.0,test,CC(C)c1ccc(NC(=O)c2cccc(-n3cnnn3)c2)cc1 +523220,CC(C)c1ccc(NC(=O)c2cccc(-n3cnnn3)c2)cc1,342.11271,[M+Cl]-,20.0,test,CC(C)c1ccc(NC(=O)c2cccc(-n3cnnn3)c2)cc1 +523221,CC(C)c1ccc(NC(=O)c2cccc(-n3cnnn3)c2)cc1,342.11271,[M+Cl]-,15.0,test,CC(C)c1ccc(NC(=O)c2cccc(-n3cnnn3)c2)cc1 +523222,CC(C)c1ccc(NC(=O)c2cccc(-n3cnnn3)c2)cc1,342.11271,[M+Cl]-,20.0,test,CC(C)c1ccc(NC(=O)c2cccc(-n3cnnn3)c2)cc1 +523223,CC(C)c1ccc(NC(=O)c2cccc(-n3cnnn3)c2)cc1,342.11271,[M+Cl]-,60.0,test,CC(C)c1ccc(NC(=O)c2cccc(-n3cnnn3)c2)cc1 +523224,CC(C)c1ccc(NC(=O)c2cccc(-n3cnnn3)c2)cc1,352.14151,[M+FA]-,20.0,test,CC(C)c1ccc(NC(=O)c2cccc(-n3cnnn3)c2)cc1 +523225,CC(C)c1ccc(NC(=O)c2cccc(-n3cnnn3)c2)cc1,352.14151,[M+FA]-,20.0,test,CC(C)c1ccc(NC(=O)c2cccc(-n3cnnn3)c2)cc1 +523226,CC(C)c1ccc(NC(=O)c2cccc(-n3cnnn3)c2)cc1,352.14151,[M+FA]-,60.0,test,CC(C)c1ccc(NC(=O)c2cccc(-n3cnnn3)c2)cc1 +523227,CC(C)c1ccc(NC(=O)c2cccc(-n3cnnn3)c2)cc1,352.14151,[M+FA]-,15.0,test,CC(C)c1ccc(NC(=O)c2cccc(-n3cnnn3)c2)cc1 +523228,CC(C)c1ccc(NC(=O)c2cccc(-n3cnnn3)c2)cc1,352.14151,[M+FA]-,20.0,test,CC(C)c1ccc(NC(=O)c2cccc(-n3cnnn3)c2)cc1 +523229,Cc1cc(C(=O)NCc2nc3ccccc3[nH]2)nc(C2CC2)n1,306.13603,[M-H]-,20.0,test,Cc1cc(C(=O)NCc2nc3ccccc3[nH]2)nc(C2CC2)n1 +523230,Cc1cc(C(=O)NCc2nc3ccccc3[nH]2)nc(C2CC2)n1,306.13603,[M-H]-,20.0,test,Cc1cc(C(=O)NCc2nc3ccccc3[nH]2)nc(C2CC2)n1 +523231,Cc1cc(C(=O)NCc2nc3ccccc3[nH]2)nc(C2CC2)n1,306.13603,[M-H]-,45.0,test,Cc1cc(C(=O)NCc2nc3ccccc3[nH]2)nc(C2CC2)n1 +523232,Cc1cc(C(=O)NCc2nc3ccccc3[nH]2)nc(C2CC2)n1,306.13603,[M-H]-,60.0,test,Cc1cc(C(=O)NCc2nc3ccccc3[nH]2)nc(C2CC2)n1 +523233,Cc1cc(C(=O)NCc2nc3ccccc3[nH]2)nc(C2CC2)n1,306.13603,[M-H]-,20.0,test,Cc1cc(C(=O)NCc2nc3ccccc3[nH]2)nc(C2CC2)n1 +523234,Cc1cc(C(=O)NCc2nc3ccccc3[nH]2)nc(C2CC2)n1,306.13603,[M-H]-,20.0,test,Cc1cc(C(=O)NCc2nc3ccccc3[nH]2)nc(C2CC2)n1 +523235,Cc1cc(C(=O)NCc2nc3ccccc3[nH]2)nc(C2CC2)n1,306.13603,[M-H]-,45.0,test,Cc1cc(C(=O)NCc2nc3ccccc3[nH]2)nc(C2CC2)n1 +523236,Cc1cc(C(=O)NCc2nc3ccccc3[nH]2)nc(C2CC2)n1,306.13603,[M-H]-,60.0,test,Cc1cc(C(=O)NCc2nc3ccccc3[nH]2)nc(C2CC2)n1 +523237,O=C(NCc1cccc2ccccc12)N1CC(n2nccn2)C1,308.15059,[M+H]+,20.0,test,O=C(NCc1cccc2ccccc12)N1CC(n2nccn2)C1 +523238,O=C(NCc1cccc2ccccc12)N1CC(n2nccn2)C1,308.15059,[M+H]+,20.0,test,O=C(NCc1cccc2ccccc12)N1CC(n2nccn2)C1 +523239,O=C(NCc1cccc2ccccc12)N1CC(n2nccn2)C1,308.15059,[M+H]+,60.0,test,O=C(NCc1cccc2ccccc12)N1CC(n2nccn2)C1 +523240,O=C(NCc1cccc2ccccc12)N1CC(n2nccn2)C1,308.15059,[M+H]+,15.0,test,O=C(NCc1cccc2ccccc12)N1CC(n2nccn2)C1 +523241,O=C(NCc1cccc2ccccc12)N1CC(n2nccn2)C1,308.15059,[M+H]+,20.0,test,O=C(NCc1cccc2ccccc12)N1CC(n2nccn2)C1 +523242,CC(NC(=O)Cn1nnc(-c2ccccc2)n1)c1ccccc1,308.15059,[M+H]+,20.0,test,CC(NC(=O)Cn1nnc(-c2ccccc2)n1)c1ccccc1 +523243,CC(NC(=O)Cn1nnc(-c2ccccc2)n1)c1ccccc1,308.15059,[M+H]+,20.0,test,CC(NC(=O)Cn1nnc(-c2ccccc2)n1)c1ccccc1 +523244,CC(NC(=O)Cn1nnc(-c2ccccc2)n1)c1ccccc1,308.15059,[M+H]+,60.0,test,CC(NC(=O)Cn1nnc(-c2ccccc2)n1)c1ccccc1 +523245,CC(NC(=O)Cn1nnc(-c2ccccc2)n1)c1ccccc1,308.15059,[M+H]+,30.0,test,CC(NC(=O)Cn1nnc(-c2ccccc2)n1)c1ccccc1 +523246,CC(NC(=O)Cn1nnc(-c2ccccc2)n1)c1ccccc1,308.15059,[M+H]+,20.0,test,CC(NC(=O)Cn1nnc(-c2ccccc2)n1)c1ccccc1 +523247,Cc1cc(C)cc(NC(=O)Cc2nc(-c3ccccn3)n[nH]2)c1,308.15059,[M+H]+,20.0,test,Cc1cc(C)cc(NC(=O)Cc2nc(-c3ccccn3)n[nH]2)c1 +523248,Cc1cc(C)cc(NC(=O)Cc2nc(-c3ccccn3)n[nH]2)c1,308.15059,[M+H]+,20.0,test,Cc1cc(C)cc(NC(=O)Cc2nc(-c3ccccn3)n[nH]2)c1 +523249,Cc1cc(C)cc(NC(=O)Cc2nc(-c3ccccn3)n[nH]2)c1,308.15059,[M+H]+,60.0,test,Cc1cc(C)cc(NC(=O)Cc2nc(-c3ccccn3)n[nH]2)c1 +523250,Cc1cc(C)cc(NC(=O)Cc2nc(-c3ccccn3)n[nH]2)c1,308.15059,[M+H]+,30.0,test,Cc1cc(C)cc(NC(=O)Cc2nc(-c3ccccn3)n[nH]2)c1 +523251,Cc1cc(C)cc(NC(=O)Cc2nc(-c3ccccn3)n[nH]2)c1,308.15059,[M+H]+,20.0,test,Cc1cc(C)cc(NC(=O)Cc2nc(-c3ccccn3)n[nH]2)c1 +523252,Cc1cc(C)cc(NC(=O)Cc2nc(-c3ccccn3)n[nH]2)c1,308.15059,[M+H]+,60.0,test,Cc1cc(C)cc(NC(=O)Cc2nc(-c3ccccn3)n[nH]2)c1 +523253,Cc1cc(C)cc(NC(=O)Cc2nc(-c3ccccn3)n[nH]2)c1,308.15059,[M+H]+,30.0,test,Cc1cc(C)cc(NC(=O)Cc2nc(-c3ccccn3)n[nH]2)c1 +523254,Cc1cc(C)cc(NC(=O)Cc2nc(-c3ccccn3)n[nH]2)c1,308.15059,[M+H]+,20.0,test,Cc1cc(C)cc(NC(=O)Cc2nc(-c3ccccn3)n[nH]2)c1 +523255,O=C1CN(c2nccn3nccc23)CCN1Cc1ccccc1,308.15059,[M+H]+,20.0,test,O=C1CN(c2nccn3nccc23)CCN1Cc1ccccc1 +523256,O=C1CN(c2nccn3nccc23)CCN1Cc1ccccc1,308.15059,[M+H]+,20.0,test,O=C1CN(c2nccn3nccc23)CCN1Cc1ccccc1 +523257,O=C1CN(c2nccn3nccc23)CCN1Cc1ccccc1,308.15059,[M+H]+,60.0,test,O=C1CN(c2nccn3nccc23)CCN1Cc1ccccc1 +523258,O=C1CN(c2nccn3nccc23)CCN1Cc1ccccc1,308.15059,[M+H]+,30.0,test,O=C1CN(c2nccn3nccc23)CCN1Cc1ccccc1 +523259,O=C1CN(c2nccn3nccc23)CCN1Cc1ccccc1,308.15059,[M+H]+,20.0,test,O=C1CN(c2nccn3nccc23)CCN1Cc1ccccc1 +523260,O=C1CN(c2nccn3nccc23)CCN1Cc1ccccc1,308.15059,[M+H]+,60.0,test,O=C1CN(c2nccn3nccc23)CCN1Cc1ccccc1 +523261,O=C1CN(c2nccn3nccc23)CCN1Cc1ccccc1,308.15059,[M+H]+,30.0,test,O=C1CN(c2nccn3nccc23)CCN1Cc1ccccc1 +523262,O=C1CN(c2nccn3nccc23)CCN1Cc1ccccc1,308.15059,[M+H]+,20.0,test,O=C1CN(c2nccn3nccc23)CCN1Cc1ccccc1 +523263,O=C1CN(c2nccn3nccc23)CCN1Cc1ccccc1,330.13253,[M+Na]+,20.0,test,O=C1CN(c2nccn3nccc23)CCN1Cc1ccccc1 +523264,O=C1CN(c2nccn3nccc23)CCN1Cc1ccccc1,330.13253,[M+Na]+,20.0,test,O=C1CN(c2nccn3nccc23)CCN1Cc1ccccc1 +523265,O=C1CN(c2nccn3nccc23)CCN1Cc1ccccc1,330.13253,[M+Na]+,60.0,test,O=C1CN(c2nccn3nccc23)CCN1Cc1ccccc1 +523266,O=C1CN(c2nccn3nccc23)CCN1Cc1ccccc1,330.13253,[M+Na]+,15.0,test,O=C1CN(c2nccn3nccc23)CCN1Cc1ccccc1 +523267,O=C1CN(c2nccn3nccc23)CCN1Cc1ccccc1,330.13253,[M+Na]+,20.0,test,O=C1CN(c2nccn3nccc23)CCN1Cc1ccccc1 +523268,O=C(NCc1nnc2n1CCCC2)c1ccc2ccccc2n1,308.15059,[M+H]+,20.0,test,O=C(NCc1nnc2n1CCCC2)c1ccc2ccccc2n1 +523269,O=C(NCc1nnc2n1CCCC2)c1ccc2ccccc2n1,308.15059,[M+H]+,20.0,test,O=C(NCc1nnc2n1CCCC2)c1ccc2ccccc2n1 +523270,O=C(NCc1nnc2n1CCCC2)c1ccc2ccccc2n1,308.15059,[M+H]+,45.0,test,O=C(NCc1nnc2n1CCCC2)c1ccc2ccccc2n1 +523271,O=C(NCc1nnc2n1CCCC2)c1ccc2ccccc2n1,308.15059,[M+H]+,60.0,test,O=C(NCc1nnc2n1CCCC2)c1ccc2ccccc2n1 +523272,O=C(NCc1nnc2n1CCCC2)c1ccc2ccccc2n1,308.15059,[M+H]+,20.0,test,O=C(NCc1nnc2n1CCCC2)c1ccc2ccccc2n1 +523273,O=C(NCc1nnc2n1CCCC2)c1ccc2ccccc2n1,308.15059,[M+H]+,45.0,test,O=C(NCc1nnc2n1CCCC2)c1ccc2ccccc2n1 +523274,O=C(NCc1nnc2n1CCCC2)c1ccc2ccccc2n1,308.15059,[M+H]+,60.0,test,O=C(NCc1nnc2n1CCCC2)c1ccc2ccccc2n1 +523275,O=C(NCc1nnc2n1CCCC2)c1ccc2ccccc2n1,308.15059,[M+H]+,20.0,test,O=C(NCc1nnc2n1CCCC2)c1ccc2ccccc2n1 +523276,O=C(NCc1nnc2n1CCCC2)c1ccc2ccccc2n1,330.13253,[M+Na]+,20.0,test,O=C(NCc1nnc2n1CCCC2)c1ccc2ccccc2n1 +523277,O=C(NCc1nnc2n1CCCC2)c1ccc2ccccc2n1,330.13253,[M+Na]+,20.0,test,O=C(NCc1nnc2n1CCCC2)c1ccc2ccccc2n1 +523278,O=C(NCc1nnc2n1CCCC2)c1ccc2ccccc2n1,330.13253,[M+Na]+,60.0,test,O=C(NCc1nnc2n1CCCC2)c1ccc2ccccc2n1 +523279,O=C(NCc1nnc2n1CCCC2)c1ccc2ccccc2n1,330.13253,[M+Na]+,15.0,test,O=C(NCc1nnc2n1CCCC2)c1ccc2ccccc2n1 +523280,O=C(NCc1nnc2n1CCCC2)c1ccc2ccccc2n1,330.13253,[M+Na]+,20.0,test,O=C(NCc1nnc2n1CCCC2)c1ccc2ccccc2n1 +523281,Cc1ccc(NC(=O)Nc2cccn3nc(C4CC4)nc23)cc1,308.15059,[M+H]+,20.0,test,Cc1ccc(NC(=O)Nc2cccn3nc(C4CC4)nc23)cc1 +523282,Cc1ccc(NC(=O)Nc2cccn3nc(C4CC4)nc23)cc1,308.15059,[M+H]+,20.0,test,Cc1ccc(NC(=O)Nc2cccn3nc(C4CC4)nc23)cc1 +523283,Cc1ccc(NC(=O)Nc2cccn3nc(C4CC4)nc23)cc1,308.15059,[M+H]+,60.0,test,Cc1ccc(NC(=O)Nc2cccn3nc(C4CC4)nc23)cc1 +523284,Cc1ccc(NC(=O)Nc2cccn3nc(C4CC4)nc23)cc1,308.15059,[M+H]+,30.0,test,Cc1ccc(NC(=O)Nc2cccn3nc(C4CC4)nc23)cc1 +523285,Cc1ccc(NC(=O)Nc2cccn3nc(C4CC4)nc23)cc1,308.15059,[M+H]+,20.0,test,Cc1ccc(NC(=O)Nc2cccn3nc(C4CC4)nc23)cc1 +523286,Nc1c(C(=O)NCc2ccccc2)nnn1Cc1ccccc1,308.15059,[M+H]+,20.0,test,Nc1c(C(=O)NCc2ccccc2)nnn1Cc1ccccc1 +523287,Nc1c(C(=O)NCc2ccccc2)nnn1Cc1ccccc1,308.15059,[M+H]+,20.0,test,Nc1c(C(=O)NCc2ccccc2)nnn1Cc1ccccc1 +523288,Nc1c(C(=O)NCc2ccccc2)nnn1Cc1ccccc1,308.15059,[M+H]+,60.0,test,Nc1c(C(=O)NCc2ccccc2)nnn1Cc1ccccc1 +523289,Nc1c(C(=O)NCc2ccccc2)nnn1Cc1ccccc1,308.15059,[M+H]+,15.0,test,Nc1c(C(=O)NCc2ccccc2)nnn1Cc1ccccc1 +523290,Nc1c(C(=O)NCc2ccccc2)nnn1Cc1ccccc1,308.15059,[M+H]+,20.0,test,Nc1c(C(=O)NCc2ccccc2)nnn1Cc1ccccc1 +523291,O=C(Nc1cccc(-c2ccc3nncn3n2)c1)C1CCCC1,308.15059,[M+H]+,20.0,test,O=C(Nc1cccc(-c2ccc3nncn3n2)c1)C1CCCC1 +523292,O=C(Nc1cccc(-c2ccc3nncn3n2)c1)C1CCCC1,308.15059,[M+H]+,20.0,test,O=C(Nc1cccc(-c2ccc3nncn3n2)c1)C1CCCC1 +523293,O=C(Nc1cccc(-c2ccc3nncn3n2)c1)C1CCCC1,308.15059,[M+H]+,45.0,test,O=C(Nc1cccc(-c2ccc3nncn3n2)c1)C1CCCC1 +523294,O=C(Nc1cccc(-c2ccc3nncn3n2)c1)C1CCCC1,308.15059,[M+H]+,60.0,test,O=C(Nc1cccc(-c2ccc3nncn3n2)c1)C1CCCC1 +523295,O=C(Nc1cccc(-c2ccc3nncn3n2)c1)C1CCCC1,308.15059,[M+H]+,20.0,test,O=C(Nc1cccc(-c2ccc3nncn3n2)c1)C1CCCC1 +523296,O=C(Nc1cccc(-c2ccc3nncn3n2)c1)C1CCCC1,308.15059,[M+H]+,20.0,test,O=C(Nc1cccc(-c2ccc3nncn3n2)c1)C1CCCC1 +523297,O=C(Nc1cccc(-c2ccc3nncn3n2)c1)C1CCCC1,308.15059,[M+H]+,60.0,test,O=C(Nc1cccc(-c2ccc3nncn3n2)c1)C1CCCC1 +523298,O=C(NCCn1cccc1)c1cccc(Nc2ncccn2)c1,308.15059,[M+H]+,20.0,test,O=C(NCCn1cccc1)c1cccc(Nc2ncccn2)c1 +523299,O=C(NCCn1cccc1)c1cccc(Nc2ncccn2)c1,308.15059,[M+H]+,20.0,test,O=C(NCCn1cccc1)c1cccc(Nc2ncccn2)c1 +523300,O=C(NCCn1cccc1)c1cccc(Nc2ncccn2)c1,308.15059,[M+H]+,60.0,test,O=C(NCCn1cccc1)c1cccc(Nc2ncccn2)c1 +523301,O=C(NCCn1cccc1)c1cccc(Nc2ncccn2)c1,308.15059,[M+H]+,15.0,test,O=C(NCCn1cccc1)c1cccc(Nc2ncccn2)c1 +523302,O=C(NCCn1cccc1)c1cccc(Nc2ncccn2)c1,308.15059,[M+H]+,20.0,test,O=C(NCCn1cccc1)c1cccc(Nc2ncccn2)c1 +523303,O=C(NCCn1cccc1)c1cccc(Nc2ncccn2)c1,308.15059,[M+H]+,60.0,test,O=C(NCCn1cccc1)c1cccc(Nc2ncccn2)c1 +523304,O=C(NCCn1cccc1)c1cccc(Nc2ncccn2)c1,308.15059,[M+H]+,20.0,test,O=C(NCCn1cccc1)c1cccc(Nc2ncccn2)c1 +523305,O=C(NCCn1cccc1)c1cccc(Nc2ncccn2)c1,308.15059,[M+H]+,15.0,test,O=C(NCCn1cccc1)c1cccc(Nc2ncccn2)c1 +523306,c1ccc(-c2noc(N3CCN(c4ccccn4)CC3)n2)cc1,308.15059,[M+H]+,20.0,test,c1ccc(-c2noc(N3CCN(c4ccccn4)CC3)n2)cc1 +523307,c1ccc(-c2noc(N3CCN(c4ccccn4)CC3)n2)cc1,308.15059,[M+H]+,20.0,test,c1ccc(-c2noc(N3CCN(c4ccccn4)CC3)n2)cc1 +523308,c1ccc(-c2noc(N3CCN(c4ccccn4)CC3)n2)cc1,308.15059,[M+H]+,60.0,test,c1ccc(-c2noc(N3CCN(c4ccccn4)CC3)n2)cc1 +523309,c1ccc(-c2noc(N3CCN(c4ccccn4)CC3)n2)cc1,308.15059,[M+H]+,30.0,test,c1ccc(-c2noc(N3CCN(c4ccccn4)CC3)n2)cc1 +523310,c1ccc(-c2noc(N3CCN(c4ccccn4)CC3)n2)cc1,308.15059,[M+H]+,20.0,test,c1ccc(-c2noc(N3CCN(c4ccccn4)CC3)n2)cc1 +523311,c1ccc(-c2noc(N3CCN(c4ccccn4)CC3)n2)cc1,308.15059,[M+H]+,60.0,test,c1ccc(-c2noc(N3CCN(c4ccccn4)CC3)n2)cc1 +523312,c1ccc(-c2noc(N3CCN(c4ccccn4)CC3)n2)cc1,308.15059,[M+H]+,30.0,test,c1ccc(-c2noc(N3CCN(c4ccccn4)CC3)n2)cc1 +523313,c1ccc(-c2noc(N3CCN(c4ccccn4)CC3)n2)cc1,308.15059,[M+H]+,20.0,test,c1ccc(-c2noc(N3CCN(c4ccccn4)CC3)n2)cc1 +523314,Cc1cc(C(=O)NCc2nc3ccccc3[nH]2)nc(C2CC2)n1,308.15059,[M+H]+,20.0,test,Cc1cc(C(=O)NCc2nc3ccccc3[nH]2)nc(C2CC2)n1 +523315,Cc1cc(C(=O)NCc2nc3ccccc3[nH]2)nc(C2CC2)n1,308.15059,[M+H]+,20.0,test,Cc1cc(C(=O)NCc2nc3ccccc3[nH]2)nc(C2CC2)n1 +523316,Cc1cc(C(=O)NCc2nc3ccccc3[nH]2)nc(C2CC2)n1,308.15059,[M+H]+,45.0,test,Cc1cc(C(=O)NCc2nc3ccccc3[nH]2)nc(C2CC2)n1 +523317,Cc1cc(C(=O)NCc2nc3ccccc3[nH]2)nc(C2CC2)n1,308.15059,[M+H]+,60.0,test,Cc1cc(C(=O)NCc2nc3ccccc3[nH]2)nc(C2CC2)n1 +523318,Cc1cc(C(=O)NCc2nc3ccccc3[nH]2)nc(C2CC2)n1,308.15059,[M+H]+,20.0,test,Cc1cc(C(=O)NCc2nc3ccccc3[nH]2)nc(C2CC2)n1 +523319,Cc1cc(C(=O)NCc2nc3ccccc3[nH]2)nc(C2CC2)n1,308.15059,[M+H]+,45.0,test,Cc1cc(C(=O)NCc2nc3ccccc3[nH]2)nc(C2CC2)n1 +523320,Cc1cc(C(=O)NCc2nc3ccccc3[nH]2)nc(C2CC2)n1,308.15059,[M+H]+,60.0,test,Cc1cc(C(=O)NCc2nc3ccccc3[nH]2)nc(C2CC2)n1 +523321,Cc1cc(C(=O)NCc2nc3ccccc3[nH]2)nc(C2CC2)n1,308.15059,[M+H]+,20.0,test,Cc1cc(C(=O)NCc2nc3ccccc3[nH]2)nc(C2CC2)n1 +523322,c1cnc(N2CC3CN(c4nc5ccccc5o4)CC3C2)nc1,308.15059,[M+H]+,20.0,test,c1cnc(N2CC3CN(c4nc5ccccc5o4)CC3C2)nc1 +523323,c1cnc(N2CC3CN(c4nc5ccccc5o4)CC3C2)nc1,308.15059,[M+H]+,20.0,test,c1cnc(N2CC3CN(c4nc5ccccc5o4)CC3C2)nc1 +523324,c1cnc(N2CC3CN(c4nc5ccccc5o4)CC3C2)nc1,308.15059,[M+H]+,45.0,test,c1cnc(N2CC3CN(c4nc5ccccc5o4)CC3C2)nc1 +523325,c1cnc(N2CC3CN(c4nc5ccccc5o4)CC3C2)nc1,308.15059,[M+H]+,60.0,test,c1cnc(N2CC3CN(c4nc5ccccc5o4)CC3C2)nc1 +523326,c1cnc(N2CC3CN(c4nc5ccccc5o4)CC3C2)nc1,308.15059,[M+H]+,20.0,test,c1cnc(N2CC3CN(c4nc5ccccc5o4)CC3C2)nc1 +523327,c1cnc(N2CC3CN(c4nc5ccccc5o4)CC3C2)nc1,308.15059,[M+H]+,20.0,test,c1cnc(N2CC3CN(c4nc5ccccc5o4)CC3C2)nc1 +523328,c1cnc(N2CC3CN(c4nc5ccccc5o4)CC3C2)nc1,308.15059,[M+H]+,45.0,test,c1cnc(N2CC3CN(c4nc5ccccc5o4)CC3C2)nc1 +523329,c1cnc(N2CC3CN(c4nc5ccccc5o4)CC3C2)nc1,308.15059,[M+H]+,60.0,test,c1cnc(N2CC3CN(c4nc5ccccc5o4)CC3C2)nc1 +523330,Cc1ccc(=O)n(CC2CN(c3cnc4ccccc4n3)C2)n1,308.15059,[M+H]+,20.0,test,Cc1ccc(=O)n(CC2CN(c3cnc4ccccc4n3)C2)n1 +523331,Cc1ccc(=O)n(CC2CN(c3cnc4ccccc4n3)C2)n1,308.15059,[M+H]+,20.0,test,Cc1ccc(=O)n(CC2CN(c3cnc4ccccc4n3)C2)n1 +523332,Cc1ccc(=O)n(CC2CN(c3cnc4ccccc4n3)C2)n1,308.15059,[M+H]+,45.0,test,Cc1ccc(=O)n(CC2CN(c3cnc4ccccc4n3)C2)n1 +523333,Cc1ccc(=O)n(CC2CN(c3cnc4ccccc4n3)C2)n1,308.15059,[M+H]+,60.0,test,Cc1ccc(=O)n(CC2CN(c3cnc4ccccc4n3)C2)n1 +523334,Cc1ccc(=O)n(CC2CN(c3cnc4ccccc4n3)C2)n1,308.15059,[M+H]+,20.0,test,Cc1ccc(=O)n(CC2CN(c3cnc4ccccc4n3)C2)n1 +523335,Cc1ccc(=O)n(CC2CN(c3cnc4ccccc4n3)C2)n1,308.15059,[M+H]+,60.0,test,Cc1ccc(=O)n(CC2CN(c3cnc4ccccc4n3)C2)n1 +523336,Cc1ccc(=O)n(CC2CN(c3cnc4ccccc4n3)C2)n1,308.15059,[M+H]+,45.0,test,Cc1ccc(=O)n(CC2CN(c3cnc4ccccc4n3)C2)n1 +523337,Cc1ccc(=O)n(CC2CN(c3cnc4ccccc4n3)C2)n1,308.15059,[M+H]+,20.0,test,Cc1ccc(=O)n(CC2CN(c3cnc4ccccc4n3)C2)n1 +523338,CC(C)NC(=O)c1nnn(-c2ccccc2)c1-c1cccnc1,308.15059,[M+H]+,20.0,test,CC(C)NC(=O)c1nnn(-c2ccccc2)c1-c1cccnc1 +523339,CC(C)NC(=O)c1nnn(-c2ccccc2)c1-c1cccnc1,308.15059,[M+H]+,20.0,test,CC(C)NC(=O)c1nnn(-c2ccccc2)c1-c1cccnc1 +523340,CC(C)NC(=O)c1nnn(-c2ccccc2)c1-c1cccnc1,308.15059,[M+H]+,60.0,test,CC(C)NC(=O)c1nnn(-c2ccccc2)c1-c1cccnc1 +523341,CC(C)NC(=O)c1nnn(-c2ccccc2)c1-c1cccnc1,308.15059,[M+H]+,30.0,test,CC(C)NC(=O)c1nnn(-c2ccccc2)c1-c1cccnc1 +523342,CC(C)NC(=O)c1nnn(-c2ccccc2)c1-c1cccnc1,308.15059,[M+H]+,20.0,test,CC(C)NC(=O)c1nnn(-c2ccccc2)c1-c1cccnc1 +523343,CC(C)NC(=O)c1nnn(-c2ccccc2)c1-c1cccnc1,308.15059,[M+H]+,30.0,test,CC(C)NC(=O)c1nnn(-c2ccccc2)c1-c1cccnc1 +523344,CC(C)NC(=O)c1nnn(-c2ccccc2)c1-c1cccnc1,308.15059,[M+H]+,60.0,test,CC(C)NC(=O)c1nnn(-c2ccccc2)c1-c1cccnc1 +523345,CC(C)NC(=O)c1nnn(-c2ccccc2)c1-c1cccnc1,308.15059,[M+H]+,20.0,test,CC(C)NC(=O)c1nnn(-c2ccccc2)c1-c1cccnc1 +523346,CC(C)NC(=O)c1nnn(-c2ccccc2)c1-c1cccnc1,325.17713,[M+NH4]+,20.0,test,CC(C)NC(=O)c1nnn(-c2ccccc2)c1-c1cccnc1 +523347,CC(C)NC(=O)c1nnn(-c2ccccc2)c1-c1cccnc1,325.17713,[M+NH4]+,20.0,test,CC(C)NC(=O)c1nnn(-c2ccccc2)c1-c1cccnc1 +523348,CC(C)NC(=O)c1nnn(-c2ccccc2)c1-c1cccnc1,325.17713,[M+NH4]+,45.0,test,CC(C)NC(=O)c1nnn(-c2ccccc2)c1-c1cccnc1 +523349,CC(C)NC(=O)c1nnn(-c2ccccc2)c1-c1cccnc1,325.17713,[M+NH4]+,60.0,test,CC(C)NC(=O)c1nnn(-c2ccccc2)c1-c1cccnc1 +523350,CC(C)NC(=O)c1nnn(-c2ccccc2)c1-c1cccnc1,325.17713,[M+NH4]+,20.0,test,CC(C)NC(=O)c1nnn(-c2ccccc2)c1-c1cccnc1 +523351,CCc1ccc(-n2cc(C(=O)NCc3ccncc3)nn2)cc1,308.15059,[M+H]+,20.0,test,CCc1ccc(-n2cc(C(=O)NCc3ccncc3)nn2)cc1 +523352,CCc1ccc(-n2cc(C(=O)NCc3ccncc3)nn2)cc1,308.15059,[M+H]+,20.0,test,CCc1ccc(-n2cc(C(=O)NCc3ccncc3)nn2)cc1 +523353,CCc1ccc(-n2cc(C(=O)NCc3ccncc3)nn2)cc1,308.15059,[M+H]+,60.0,test,CCc1ccc(-n2cc(C(=O)NCc3ccncc3)nn2)cc1 +523354,CCc1ccc(-n2cc(C(=O)NCc3ccncc3)nn2)cc1,308.15059,[M+H]+,30.0,test,CCc1ccc(-n2cc(C(=O)NCc3ccncc3)nn2)cc1 +523355,CCc1ccc(-n2cc(C(=O)NCc3ccncc3)nn2)cc1,308.15059,[M+H]+,20.0,test,CCc1ccc(-n2cc(C(=O)NCc3ccncc3)nn2)cc1 +523356,CCc1ccc(-n2cc(C(=O)NCc3ccncc3)nn2)cc1,308.15059,[M+H]+,60.0,test,CCc1ccc(-n2cc(C(=O)NCc3ccncc3)nn2)cc1 +523357,CCc1ccc(-n2cc(C(=O)NCc3ccncc3)nn2)cc1,308.15059,[M+H]+,20.0,test,CCc1ccc(-n2cc(C(=O)NCc3ccncc3)nn2)cc1 +523358,CCc1ccc(-n2cc(C(=O)NCc3ccncc3)nn2)cc1,308.15059,[M+H]+,30.0,test,CCc1ccc(-n2cc(C(=O)NCc3ccncc3)nn2)cc1 +523359,Cc1ccc(N2CC(N(C)C(=O)c3ccc(C#N)cc3)C2)nn1,308.15059,[M+H]+,45.0,test,Cc1ccc(N2CC(N(C)C(=O)c3ccc(C#N)cc3)C2)nn1 +523360,Cc1ccc(N2CC(N(C)C(=O)c3ccc(C#N)cc3)C2)nn1,308.15059,[M+H]+,45.0,test,Cc1ccc(N2CC(N(C)C(=O)c3ccc(C#N)cc3)C2)nn1 +523361,Cc1ccc(N2CC(N(C)C(=O)c3ccc(C#N)cc3)C2)nn1,308.15059,[M+H]+,30.0,test,Cc1ccc(N2CC(N(C)C(=O)c3ccc(C#N)cc3)C2)nn1 +523362,Cc1ccc(N2CC(N(C)C(=O)c3ccc(C#N)cc3)C2)nn1,308.15059,[M+H]+,20.0,test,Cc1ccc(N2CC(N(C)C(=O)c3ccc(C#N)cc3)C2)nn1 +523363,Cc1ccc(N2CC(N(C)C(=O)c3ccc(C#N)cc3)C2)nn1,308.15059,[M+H]+,60.0,test,Cc1ccc(N2CC(N(C)C(=O)c3ccc(C#N)cc3)C2)nn1 +523364,Cc1ccc(N2CC(N(C)C(=O)c3ccc(C#N)cc3)C2)nn1,308.15059,[M+H]+,45.0,test,Cc1ccc(N2CC(N(C)C(=O)c3ccc(C#N)cc3)C2)nn1 +523365,Cc1ccc(N2CC(N(C)C(=O)c3ccc(C#N)cc3)C2)nn1,308.15059,[M+H]+,60.0,test,Cc1ccc(N2CC(N(C)C(=O)c3ccc(C#N)cc3)C2)nn1 +523366,Cc1ccc(N2CC(N(C)C(=O)c3ccc(C#N)cc3)C2)nn1,308.15059,[M+H]+,20.0,test,Cc1ccc(N2CC(N(C)C(=O)c3ccc(C#N)cc3)C2)nn1 +523367,Cc1ccccc1N1CCn2c1nc1c2c(=O)n(CC(=O)O)c(=O)n1C,354.12078,[M-H]-,20.0,test,Cc1ccccc1N1CCn2c1nc1c2c(=O)n(CC(=O)O)c(=O)n1C +523368,Cc1ccccc1N1CCn2c1nc1c2c(=O)n(CC(=O)O)c(=O)n1C,354.12078,[M-H]-,20.0,test,Cc1ccccc1N1CCn2c1nc1c2c(=O)n(CC(=O)O)c(=O)n1C +523369,Cc1ccccc1N1CCn2c1nc1c2c(=O)n(CC(=O)O)c(=O)n1C,354.12078,[M-H]-,30.0,test,Cc1ccccc1N1CCn2c1nc1c2c(=O)n(CC(=O)O)c(=O)n1C +523370,Cc1ccccc1N1CCn2c1nc1c2c(=O)n(CC(=O)O)c(=O)n1C,354.12078,[M-H]-,60.0,test,Cc1ccccc1N1CCn2c1nc1c2c(=O)n(CC(=O)O)c(=O)n1C +523371,Cc1ccccc1N1CCn2c1nc1c2c(=O)n(CC(=O)O)c(=O)n1C,354.12078,[M-H]-,15.0,test,Cc1ccccc1N1CCn2c1nc1c2c(=O)n(CC(=O)O)c(=O)n1C +523372,Cc1ccccc1N1CCn2c1nc1c2c(=O)n(CC(=O)O)c(=O)n1C,354.12078,[M-H]-,20.0,test,Cc1ccccc1N1CCn2c1nc1c2c(=O)n(CC(=O)O)c(=O)n1C +523373,Cc1ccccc1N1CCn2c1nc1c2c(=O)n(CC(=O)O)c(=O)n1C,354.12078,[M-H]-,60.0,test,Cc1ccccc1N1CCn2c1nc1c2c(=O)n(CC(=O)O)c(=O)n1C +523374,Cc1ccccc1N1CCn2c1nc1c2c(=O)n(CC(=O)O)c(=O)n1C,354.12078,[M-H]-,20.0,test,Cc1ccccc1N1CCn2c1nc1c2c(=O)n(CC(=O)O)c(=O)n1C +523375,COc1nc(OC)c(C(=O)N2CCc3c(C2)c(=O)n2[nH]ccc2n3)cc1,354.12078,[M-H]-,20.0,test,COc1ccc(C(=O)N2CCc3nc4cc[nH]n4c(=O)c3C2)c(OC)n1 +523376,COc1nc(OC)c(C(=O)N2CCc3c(C2)c(=O)n2[nH]ccc2n3)cc1,354.12078,[M-H]-,20.0,test,COc1ccc(C(=O)N2CCc3nc4cc[nH]n4c(=O)c3C2)c(OC)n1 +523377,COc1nc(OC)c(C(=O)N2CCc3c(C2)c(=O)n2[nH]ccc2n3)cc1,354.12078,[M-H]-,60.0,test,COc1ccc(C(=O)N2CCc3nc4cc[nH]n4c(=O)c3C2)c(OC)n1 +523378,COc1nc(OC)c(C(=O)N2CCc3c(C2)c(=O)n2[nH]ccc2n3)cc1,354.12078,[M-H]-,20.0,test,COc1ccc(C(=O)N2CCc3nc4cc[nH]n4c(=O)c3C2)c(OC)n1 +523379,COc1nc(OC)c(C(=O)N2CCc3c(C2)c(=O)n2[nH]ccc2n3)cc1,354.12078,[M-H]-,45.0,test,COc1ccc(C(=O)N2CCc3nc4cc[nH]n4c(=O)c3C2)c(OC)n1 +523380,COc1nc(OC)c(C(=O)N2CCc3c(C2)c(=O)n2[nH]ccc2n3)cc1,354.12078,[M-H]-,60.0,test,COc1ccc(C(=O)N2CCc3nc4cc[nH]n4c(=O)c3C2)c(OC)n1 +523381,COc1nc(OC)c(C(=O)N2CCc3c(C2)c(=O)n2[nH]ccc2n3)cc1,354.12078,[M-H]-,20.0,test,COc1ccc(C(=O)N2CCc3nc4cc[nH]n4c(=O)c3C2)c(OC)n1 +523382,COc1nc(OC)c(C(=O)N2CCc3c(C2)c(=O)n2[nH]ccc2n3)cc1,354.12078,[M-H]-,45.0,test,COc1ccc(C(=O)N2CCc3nc4cc[nH]n4c(=O)c3C2)c(OC)n1 +523383,COc1nc(OC)c(C(=O)N2CCc3c(C2)c(=O)n2[nH]ccc2n3)cc1,356.13533,[M+H]+,20.0,test,COc1ccc(C(=O)N2CCc3nc4cc[nH]n4c(=O)c3C2)c(OC)n1 +523384,COc1nc(OC)c(C(=O)N2CCc3c(C2)c(=O)n2[nH]ccc2n3)cc1,356.13533,[M+H]+,20.0,test,COc1ccc(C(=O)N2CCc3nc4cc[nH]n4c(=O)c3C2)c(OC)n1 +523385,COc1nc(OC)c(C(=O)N2CCc3c(C2)c(=O)n2[nH]ccc2n3)cc1,356.13533,[M+H]+,60.0,test,COc1ccc(C(=O)N2CCc3nc4cc[nH]n4c(=O)c3C2)c(OC)n1 +523386,COc1nc(OC)c(C(=O)N2CCc3c(C2)c(=O)n2[nH]ccc2n3)cc1,356.13533,[M+H]+,30.0,test,COc1ccc(C(=O)N2CCc3nc4cc[nH]n4c(=O)c3C2)c(OC)n1 +523387,COc1nc(OC)c(C(=O)N2CCc3c(C2)c(=O)n2[nH]ccc2n3)cc1,356.13533,[M+H]+,20.0,test,COc1ccc(C(=O)N2CCc3nc4cc[nH]n4c(=O)c3C2)c(OC)n1 +523388,Nc1ncc(-c2nc(Nc3ccncc3)ncc2)c(CC2CC2)n1,320.16182,[M+H]+,20.0,test,Nc1ncc(-c2ccnc(Nc3ccncc3)n2)c(CC2CC2)n1 +523389,Nc1ncc(-c2nc(Nc3ccncc3)ncc2)c(CC2CC2)n1,320.16182,[M+H]+,20.0,test,Nc1ncc(-c2ccnc(Nc3ccncc3)n2)c(CC2CC2)n1 +523390,Nc1ncc(-c2nc(Nc3ccncc3)ncc2)c(CC2CC2)n1,320.16182,[M+H]+,60.0,test,Nc1ncc(-c2ccnc(Nc3ccncc3)n2)c(CC2CC2)n1 +523391,Nc1ncc(-c2nc(Nc3ccncc3)ncc2)c(CC2CC2)n1,320.16182,[M+H]+,20.0,test,Nc1ncc(-c2ccnc(Nc3ccncc3)n2)c(CC2CC2)n1 +523392,Nc1ncc(-c2nc(Nc3ccncc3)ncc2)c(CC2CC2)n1,320.16182,[M+H]+,60.0,test,Nc1ncc(-c2ccnc(Nc3ccncc3)n2)c(CC2CC2)n1 +523393,Nc1ncc(-c2nc(Nc3ccncc3)ncc2)c(CC2CC2)n1,320.16182,[M+H]+,20.0,test,Nc1ncc(-c2ccnc(Nc3ccncc3)n2)c(CC2CC2)n1 +523394,Nc1c2c(-c3cnc4[nH]ccc4c3)nn(C3CCCC3)c2ncn1,320.16182,[M+H]+,20.0,test,Nc1ncnc2c1c(-c1cnc3[nH]ccc3c1)nn2C1CCCC1 +523395,Nc1c2c(-c3cnc4[nH]ccc4c3)nn(C3CCCC3)c2ncn1,320.16182,[M+H]+,20.0,test,Nc1ncnc2c1c(-c1cnc3[nH]ccc3c1)nn2C1CCCC1 +523396,Nc1c2c(-c3cnc4[nH]ccc4c3)nn(C3CCCC3)c2ncn1,320.16182,[M+H]+,60.0,test,Nc1ncnc2c1c(-c1cnc3[nH]ccc3c1)nn2C1CCCC1 +523397,Nc1c2c(-c3cnc4[nH]ccc4c3)nn(C3CCCC3)c2ncn1,320.16182,[M+H]+,20.0,test,Nc1ncnc2c1c(-c1cnc3[nH]ccc3c1)nn2C1CCCC1 +523398,Nc1c2c(-c3cnc4[nH]ccc4c3)nn(C3CCCC3)c2ncn1,320.16182,[M+H]+,45.0,test,Nc1ncnc2c1c(-c1cnc3[nH]ccc3c1)nn2C1CCCC1 +523399,Nc1c2c(-c3cnc4[nH]ccc4c3)nn(C3CCCC3)c2ncn1,320.16182,[M+H]+,60.0,test,Nc1ncnc2c1c(-c1cnc3[nH]ccc3c1)nn2C1CCCC1 +523400,Nc1c2c(-c3cnc4[nH]ccc4c3)nn(C3CCCC3)c2ncn1,320.16182,[M+H]+,20.0,test,Nc1ncnc2c1c(-c1cnc3[nH]ccc3c1)nn2C1CCCC1 +523401,Nc1c2c(-c3cnc4[nH]ccc4c3)nn(C3CCCC3)c2ncn1,320.16182,[M+H]+,45.0,test,Nc1ncnc2c1c(-c1cnc3[nH]ccc3c1)nn2C1CCCC1 +523402,Cc1cc(N2CC(n3c(C)nc4ccccc43)C2)n2ncnc2n1,364.15275,[M+FA]-,20.0,test,Cc1cc(N2CC(n3c(C)nc4ccccc43)C2)n2ncnc2n1 +523403,Cc1cc(N2CC(n3c(C)nc4ccccc43)C2)n2ncnc2n1,364.15275,[M+FA]-,20.0,test,Cc1cc(N2CC(n3c(C)nc4ccccc43)C2)n2ncnc2n1 +523404,Cc1cc(N2CC(n3c(C)nc4ccccc43)C2)n2ncnc2n1,364.15275,[M+FA]-,60.0,test,Cc1cc(N2CC(n3c(C)nc4ccccc43)C2)n2ncnc2n1 +523405,Cc1cc(N2CC(n3c(C)nc4ccccc43)C2)n2ncnc2n1,364.15275,[M+FA]-,15.0,test,Cc1cc(N2CC(n3c(C)nc4ccccc43)C2)n2ncnc2n1 +523406,Cc1cc(N2CC(n3c(C)nc4ccccc43)C2)n2ncnc2n1,364.15275,[M+FA]-,20.0,test,Cc1cc(N2CC(n3c(C)nc4ccccc43)C2)n2ncnc2n1 +523407,Cc1cc(N)n(-c2ncnc3c2cnn3-c2cccc(C)c2C)n1,320.16182,[M+H]+,20.0,test,Cc1cc(N)n(-c2ncnc3c2cnn3-c2cccc(C)c2C)n1 +523408,Cc1cc(N)n(-c2ncnc3c2cnn3-c2cccc(C)c2C)n1,320.16182,[M+H]+,20.0,test,Cc1cc(N)n(-c2ncnc3c2cnn3-c2cccc(C)c2C)n1 +523409,Cc1cc(N)n(-c2ncnc3c2cnn3-c2cccc(C)c2C)n1,320.16182,[M+H]+,45.0,test,Cc1cc(N)n(-c2ncnc3c2cnn3-c2cccc(C)c2C)n1 +523410,Cc1cc(N)n(-c2ncnc3c2cnn3-c2cccc(C)c2C)n1,320.16182,[M+H]+,60.0,test,Cc1cc(N)n(-c2ncnc3c2cnn3-c2cccc(C)c2C)n1 +523411,Cc1cc(N)n(-c2ncnc3c2cnn3-c2cccc(C)c2C)n1,320.16182,[M+H]+,20.0,test,Cc1cc(N)n(-c2ncnc3c2cnn3-c2cccc(C)c2C)n1 +523412,Cc1cc(N)n(-c2ncnc3c2cnn3-c2cccc(C)c2C)n1,320.16182,[M+H]+,20.0,test,Cc1cc(N)n(-c2ncnc3c2cnn3-c2cccc(C)c2C)n1 +523413,Cc1cc(N)n(-c2ncnc3c2cnn3-c2cccc(C)c2C)n1,320.16182,[M+H]+,60.0,test,Cc1cc(N)n(-c2ncnc3c2cnn3-c2cccc(C)c2C)n1 +523414,Cc1cc(C)n(-c2nc3c(N)ncnc3n2Cc2ccccc2)n1,320.16182,[M+H]+,20.0,test,Cc1cc(C)n(-c2nc3c(N)ncnc3n2Cc2ccccc2)n1 +523415,Cc1cc(C)n(-c2nc3c(N)ncnc3n2Cc2ccccc2)n1,320.16182,[M+H]+,20.0,test,Cc1cc(C)n(-c2nc3c(N)ncnc3n2Cc2ccccc2)n1 +523416,Cc1cc(C)n(-c2nc3c(N)ncnc3n2Cc2ccccc2)n1,320.16182,[M+H]+,45.0,test,Cc1cc(C)n(-c2nc3c(N)ncnc3n2Cc2ccccc2)n1 +523417,Cc1cc(C)n(-c2nc3c(N)ncnc3n2Cc2ccccc2)n1,320.16182,[M+H]+,60.0,test,Cc1cc(C)n(-c2nc3c(N)ncnc3n2Cc2ccccc2)n1 +523418,Cc1cc(C)n(-c2nc3c(N)ncnc3n2Cc2ccccc2)n1,320.16182,[M+H]+,20.0,test,Cc1cc(C)n(-c2nc3c(N)ncnc3n2Cc2ccccc2)n1 +523419,Cc1cc(C)n(-c2nc3c(N)ncnc3n2Cc2ccccc2)n1,320.16182,[M+H]+,45.0,test,Cc1cc(C)n(-c2nc3c(N)ncnc3n2Cc2ccccc2)n1 +523420,Cc1cc(C)n(-c2nc3c(N)ncnc3n2Cc2ccccc2)n1,320.16182,[M+H]+,60.0,test,Cc1cc(C)n(-c2nc3c(N)ncnc3n2Cc2ccccc2)n1 +523421,Cc1cc(C)n(-c2nc3c(N)ncnc3n2Cc2ccccc2)n1,320.16182,[M+H]+,20.0,test,Cc1cc(C)n(-c2nc3c(N)ncnc3n2Cc2ccccc2)n1 +523422,Cc1cc(N2CC(n3c(C)nc4ccccc43)C2)n2ncnc2n1,320.16182,[M+H]+,20.0,test,Cc1cc(N2CC(n3c(C)nc4ccccc43)C2)n2ncnc2n1 +523423,Cc1cc(N2CC(n3c(C)nc4ccccc43)C2)n2ncnc2n1,320.16182,[M+H]+,20.0,test,Cc1cc(N2CC(n3c(C)nc4ccccc43)C2)n2ncnc2n1 +523424,Cc1cc(N2CC(n3c(C)nc4ccccc43)C2)n2ncnc2n1,320.16182,[M+H]+,45.0,test,Cc1cc(N2CC(n3c(C)nc4ccccc43)C2)n2ncnc2n1 +523425,Cc1cc(N2CC(n3c(C)nc4ccccc43)C2)n2ncnc2n1,320.16182,[M+H]+,60.0,test,Cc1cc(N2CC(n3c(C)nc4ccccc43)C2)n2ncnc2n1 +523426,Cc1cc(N2CC(n3c(C)nc4ccccc43)C2)n2ncnc2n1,320.16182,[M+H]+,20.0,test,Cc1cc(N2CC(n3c(C)nc4ccccc43)C2)n2ncnc2n1 +523427,Cc1cc(N2CC(n3c(C)nc4ccccc43)C2)n2ncnc2n1,320.16182,[M+H]+,60.0,test,Cc1cc(N2CC(n3c(C)nc4ccccc43)C2)n2ncnc2n1 +523428,Cc1cc(N2CC(n3c(C)nc4ccccc43)C2)n2ncnc2n1,320.16182,[M+H]+,45.0,test,Cc1cc(N2CC(n3c(C)nc4ccccc43)C2)n2ncnc2n1 +523429,Cc1cc(N2CC(n3c(C)nc4ccccc43)C2)n2ncnc2n1,320.16182,[M+H]+,20.0,test,Cc1cc(N2CC(n3c(C)nc4ccccc43)C2)n2ncnc2n1 +523430,O=C(O)C1CCN(C(=O)c2ccc(Oc3ccccc3)o2)CC1,314.1034,[M-H]-,20.0,test,O=C(O)C1CCN(C(=O)c2ccc(Oc3ccccc3)o2)CC1 +523431,O=C(O)C1CCN(C(=O)c2ccc(Oc3ccccc3)o2)CC1,314.1034,[M-H]-,20.0,test,O=C(O)C1CCN(C(=O)c2ccc(Oc3ccccc3)o2)CC1 +523432,O=C(O)C1CCN(C(=O)c2ccc(Oc3ccccc3)o2)CC1,314.1034,[M-H]-,60.0,test,O=C(O)C1CCN(C(=O)c2ccc(Oc3ccccc3)o2)CC1 +523433,O=C(O)C1CCN(C(=O)c2ccc(Oc3ccccc3)o2)CC1,314.1034,[M-H]-,20.0,test,O=C(O)C1CCN(C(=O)c2ccc(Oc3ccccc3)o2)CC1 +523434,O=C(O)C1CCN(C(=O)c2ccc(Oc3ccccc3)o2)CC1,314.1034,[M-H]-,45.0,test,O=C(O)C1CCN(C(=O)c2ccc(Oc3ccccc3)o2)CC1 +523435,O=C(O)C1CCN(C(=O)c2ccc(Oc3ccccc3)o2)CC1,316.11795,[M+H]+,20.0,test,O=C(O)C1CCN(C(=O)c2ccc(Oc3ccccc3)o2)CC1 +523436,O=C(O)C1CCN(C(=O)c2ccc(Oc3ccccc3)o2)CC1,316.11795,[M+H]+,20.0,test,O=C(O)C1CCN(C(=O)c2ccc(Oc3ccccc3)o2)CC1 +523437,O=C(O)C1CCN(C(=O)c2ccc(Oc3ccccc3)o2)CC1,316.11795,[M+H]+,60.0,test,O=C(O)C1CCN(C(=O)c2ccc(Oc3ccccc3)o2)CC1 +523438,O=C(O)C1CCN(C(=O)c2ccc(Oc3ccccc3)o2)CC1,316.11795,[M+H]+,30.0,test,O=C(O)C1CCN(C(=O)c2ccc(Oc3ccccc3)o2)CC1 +523439,O=C(O)C1CCN(C(=O)c2ccc(Oc3ccccc3)o2)CC1,316.11795,[M+H]+,20.0,test,O=C(O)C1CCN(C(=O)c2ccc(Oc3ccccc3)o2)CC1 +523440,COc1ccc(CNC(=O)c2ccc3c(c2)OCO3)c(OC)c1,316.11795,[M+H]+,20.0,test,COc1ccc(CNC(=O)c2ccc3c(c2)OCO3)c(OC)c1 +523441,COc1ccc(CNC(=O)c2ccc3c(c2)OCO3)c(OC)c1,316.11795,[M+H]+,20.0,test,COc1ccc(CNC(=O)c2ccc3c(c2)OCO3)c(OC)c1 +523442,COc1ccc(CNC(=O)c2ccc3c(c2)OCO3)c(OC)c1,316.11795,[M+H]+,60.0,test,COc1ccc(CNC(=O)c2ccc3c(c2)OCO3)c(OC)c1 +523443,COc1ccc(CNC(=O)c2ccc3c(c2)OCO3)c(OC)c1,316.11795,[M+H]+,15.0,test,COc1ccc(CNC(=O)c2ccc3c(c2)OCO3)c(OC)c1 +523444,COc1ccc(CNC(=O)c2ccc3c(c2)OCO3)c(OC)c1,316.11795,[M+H]+,20.0,test,COc1ccc(CNC(=O)c2ccc3c(c2)OCO3)c(OC)c1 +523445,COc1cccc(OC)c1C(=O)NCc1ccc2c(c1)OCO2,316.11795,[M+H]+,20.0,test,COc1cccc(OC)c1C(=O)NCc1ccc2c(c1)OCO2 +523446,COc1cccc(OC)c1C(=O)NCc1ccc2c(c1)OCO2,316.11795,[M+H]+,20.0,test,COc1cccc(OC)c1C(=O)NCc1ccc2c(c1)OCO2 +523447,COc1cccc(OC)c1C(=O)NCc1ccc2c(c1)OCO2,316.11795,[M+H]+,60.0,test,COc1cccc(OC)c1C(=O)NCc1ccc2c(c1)OCO2 +523448,COc1cccc(OC)c1C(=O)NCc1ccc2c(c1)OCO2,316.11795,[M+H]+,30.0,test,COc1cccc(OC)c1C(=O)NCc1ccc2c(c1)OCO2 +523449,COc1cccc(OC)c1C(=O)NCc1ccc2c(c1)OCO2,316.11795,[M+H]+,20.0,test,COc1cccc(OC)c1C(=O)NCc1ccc2c(c1)OCO2 +523450,COc1cccc(OC)c1C(=O)NCc1ccc2c(c1)OCO2,316.11795,[M+H]+,60.0,test,COc1cccc(OC)c1C(=O)NCc1ccc2c(c1)OCO2 +523451,COc1cccc(OC)c1C(=O)NCc1ccc2c(c1)OCO2,316.11795,[M+H]+,30.0,test,COc1cccc(OC)c1C(=O)NCc1ccc2c(c1)OCO2 +523452,COc1cccc(OC)c1C(=O)NCc1ccc2c(c1)OCO2,316.11795,[M+H]+,20.0,test,COc1cccc(OC)c1C(=O)NCc1ccc2c(c1)OCO2 +523453,NC(=O)C1(NC(=O)c2c3cccnc3c(Cl)cc2)CCCCC1,330.10148,[M-H]-,20.0,test,NC(=O)C1(NC(=O)c2ccc(Cl)c3ncccc23)CCCCC1 +523454,NC(=O)C1(NC(=O)c2c3cccnc3c(Cl)cc2)CCCCC1,330.10148,[M-H]-,20.0,test,NC(=O)C1(NC(=O)c2ccc(Cl)c3ncccc23)CCCCC1 +523455,NC(=O)C1(NC(=O)c2c3cccnc3c(Cl)cc2)CCCCC1,330.10148,[M-H]-,60.0,test,NC(=O)C1(NC(=O)c2ccc(Cl)c3ncccc23)CCCCC1 +523456,NC(=O)C1(NC(=O)c2c3cccnc3c(Cl)cc2)CCCCC1,330.10148,[M-H]-,20.0,test,NC(=O)C1(NC(=O)c2ccc(Cl)c3ncccc23)CCCCC1 +523457,NC(=O)C1(NC(=O)c2c3cccnc3c(Cl)cc2)CCCCC1,330.10148,[M-H]-,45.0,test,NC(=O)C1(NC(=O)c2ccc(Cl)c3ncccc23)CCCCC1 +523458,NC(=O)C1(NC(=O)c2c3cccnc3c(Cl)cc2)CCCCC1,376.10696,[M+FA]-,20.0,test,NC(=O)C1(NC(=O)c2ccc(Cl)c3ncccc23)CCCCC1 +523459,NC(=O)C1(NC(=O)c2c3cccnc3c(Cl)cc2)CCCCC1,376.10696,[M+FA]-,20.0,test,NC(=O)C1(NC(=O)c2ccc(Cl)c3ncccc23)CCCCC1 +523460,NC(=O)C1(NC(=O)c2c3cccnc3c(Cl)cc2)CCCCC1,376.10696,[M+FA]-,60.0,test,NC(=O)C1(NC(=O)c2ccc(Cl)c3ncccc23)CCCCC1 +523461,NC(=O)C1(NC(=O)c2c3cccnc3c(Cl)cc2)CCCCC1,376.10696,[M+FA]-,15.0,test,NC(=O)C1(NC(=O)c2ccc(Cl)c3ncccc23)CCCCC1 +523462,NC(=O)C1(NC(=O)c2c3cccnc3c(Cl)cc2)CCCCC1,376.10696,[M+FA]-,20.0,test,NC(=O)C1(NC(=O)c2ccc(Cl)c3ncccc23)CCCCC1 +523463,NC(=O)C1(NC(=O)c2c3cccnc3c(Cl)cc2)CCCCC1,332.11603,[M+H]+,20.0,test,NC(=O)C1(NC(=O)c2ccc(Cl)c3ncccc23)CCCCC1 +523464,NC(=O)C1(NC(=O)c2c3cccnc3c(Cl)cc2)CCCCC1,332.11603,[M+H]+,20.0,test,NC(=O)C1(NC(=O)c2ccc(Cl)c3ncccc23)CCCCC1 +523465,NC(=O)C1(NC(=O)c2c3cccnc3c(Cl)cc2)CCCCC1,332.11603,[M+H]+,60.0,test,NC(=O)C1(NC(=O)c2ccc(Cl)c3ncccc23)CCCCC1 +523466,NC(=O)C1(NC(=O)c2c3cccnc3c(Cl)cc2)CCCCC1,332.11603,[M+H]+,30.0,test,NC(=O)C1(NC(=O)c2ccc(Cl)c3ncccc23)CCCCC1 +523467,NC(=O)C1(NC(=O)c2c3cccnc3c(Cl)cc2)CCCCC1,332.11603,[M+H]+,20.0,test,NC(=O)C1(NC(=O)c2ccc(Cl)c3ncccc23)CCCCC1 +523468,NC(=O)C1(NC(=O)c2c3cccnc3c(Cl)cc2)CCCCC1,332.11603,[M+H]+,60.0,test,NC(=O)C1(NC(=O)c2ccc(Cl)c3ncccc23)CCCCC1 +523469,NC(=O)C1(NC(=O)c2c3cccnc3c(Cl)cc2)CCCCC1,332.11603,[M+H]+,30.0,test,NC(=O)C1(NC(=O)c2ccc(Cl)c3ncccc23)CCCCC1 +523470,NC(=O)C1(NC(=O)c2c3cccnc3c(Cl)cc2)CCCCC1,332.11603,[M+H]+,20.0,test,NC(=O)C1(NC(=O)c2ccc(Cl)c3ncccc23)CCCCC1 +523471,Cc1noc(C)c1CC(=O)NCCn1ccc2c1cccc2Cl,330.10148,[M-H]-,20.0,test,Cc1noc(C)c1CC(=O)NCCn1ccc2c(Cl)cccc21 +523472,Cc1noc(C)c1CC(=O)NCCn1ccc2c1cccc2Cl,330.10148,[M-H]-,20.0,test,Cc1noc(C)c1CC(=O)NCCn1ccc2c(Cl)cccc21 +523473,Cc1noc(C)c1CC(=O)NCCn1ccc2c1cccc2Cl,330.10148,[M-H]-,60.0,test,Cc1noc(C)c1CC(=O)NCCn1ccc2c(Cl)cccc21 +523474,Cc1noc(C)c1CC(=O)NCCn1ccc2c1cccc2Cl,330.10148,[M-H]-,30.0,test,Cc1noc(C)c1CC(=O)NCCn1ccc2c(Cl)cccc21 +523475,Cc1noc(C)c1CC(=O)NCCn1ccc2c1cccc2Cl,330.10148,[M-H]-,20.0,test,Cc1noc(C)c1CC(=O)NCCn1ccc2c(Cl)cccc21 +523476,Cc1noc(C)c1CC(=O)NCCn1ccc2c1cccc2Cl,330.10148,[M-H]-,60.0,test,Cc1noc(C)c1CC(=O)NCCn1ccc2c(Cl)cccc21 +523477,Cc1noc(C)c1CC(=O)NCCn1ccc2c1cccc2Cl,330.10148,[M-H]-,30.0,test,Cc1noc(C)c1CC(=O)NCCn1ccc2c(Cl)cccc21 +523478,Cc1noc(C)c1CC(=O)NCCn1ccc2c1cccc2Cl,330.10148,[M-H]-,20.0,test,Cc1noc(C)c1CC(=O)NCCn1ccc2c(Cl)cccc21 +523479,Cc1noc(C)c1CC(=O)NCCn1ccc2c1cccc2Cl,366.07815,[M+Cl]-,20.0,test,Cc1noc(C)c1CC(=O)NCCn1ccc2c(Cl)cccc21 +523480,Cc1noc(C)c1CC(=O)NCCn1ccc2c1cccc2Cl,366.07815,[M+Cl]-,15.0,test,Cc1noc(C)c1CC(=O)NCCn1ccc2c(Cl)cccc21 +523481,Cc1noc(C)c1CC(=O)NCCn1ccc2c1cccc2Cl,376.10696,[M+FA]-,20.0,test,Cc1noc(C)c1CC(=O)NCCn1ccc2c(Cl)cccc21 +523482,Cc1noc(C)c1CC(=O)NCCn1ccc2c1cccc2Cl,376.10696,[M+FA]-,20.0,test,Cc1noc(C)c1CC(=O)NCCn1ccc2c(Cl)cccc21 +523483,Cc1noc(C)c1CC(=O)NCCn1ccc2c1cccc2Cl,376.10696,[M+FA]-,60.0,test,Cc1noc(C)c1CC(=O)NCCn1ccc2c(Cl)cccc21 +523484,Cc1noc(C)c1CC(=O)NCCn1ccc2c1cccc2Cl,376.10696,[M+FA]-,15.0,test,Cc1noc(C)c1CC(=O)NCCn1ccc2c(Cl)cccc21 +523485,Cc1noc(C)c1CC(=O)NCCn1ccc2c1cccc2Cl,376.10696,[M+FA]-,20.0,test,Cc1noc(C)c1CC(=O)NCCn1ccc2c(Cl)cccc21 +523486,Cc1noc(C)c1CC(=O)NCCn1ccc2c1cccc2Cl,376.10696,[M+FA]-,60.0,test,Cc1noc(C)c1CC(=O)NCCn1ccc2c(Cl)cccc21 +523487,Cc1noc(C)c1CC(=O)NCCn1ccc2c1cccc2Cl,376.10696,[M+FA]-,15.0,test,Cc1noc(C)c1CC(=O)NCCn1ccc2c(Cl)cccc21 +523488,Cc1noc(C)c1CC(=O)NCCn1ccc2c1cccc2Cl,376.10696,[M+FA]-,20.0,test,Cc1noc(C)c1CC(=O)NCCn1ccc2c(Cl)cccc21 +523489,O=C(NCc1ccccc1Cl)c1ncnc(C2CCOCC2)c1,332.11603,[M+H]+,20.0,test,O=C(NCc1ccccc1Cl)c1cc(C2CCOCC2)ncn1 +523490,O=C(NCc1ccccc1Cl)c1ncnc(C2CCOCC2)c1,332.11603,[M+H]+,20.0,test,O=C(NCc1ccccc1Cl)c1cc(C2CCOCC2)ncn1 +523491,O=C(NCc1ccccc1Cl)c1ncnc(C2CCOCC2)c1,332.11603,[M+H]+,60.0,test,O=C(NCc1ccccc1Cl)c1cc(C2CCOCC2)ncn1 +523492,O=C(NCc1ccccc1Cl)c1ncnc(C2CCOCC2)c1,332.11603,[M+H]+,30.0,test,O=C(NCc1ccccc1Cl)c1cc(C2CCOCC2)ncn1 +523493,O=C(NCc1ccccc1Cl)c1ncnc(C2CCOCC2)c1,332.11603,[M+H]+,20.0,test,O=C(NCc1ccccc1Cl)c1cc(C2CCOCC2)ncn1 +523494,Cc1noc(C)c1CC(=O)NCCn1ccc2c1cccc2Cl,332.11603,[M+H]+,20.0,test,Cc1noc(C)c1CC(=O)NCCn1ccc2c(Cl)cccc21 +523495,Cc1noc(C)c1CC(=O)NCCn1ccc2c1cccc2Cl,332.11603,[M+H]+,20.0,test,Cc1noc(C)c1CC(=O)NCCn1ccc2c(Cl)cccc21 +523496,Cc1noc(C)c1CC(=O)NCCn1ccc2c1cccc2Cl,332.11603,[M+H]+,60.0,test,Cc1noc(C)c1CC(=O)NCCn1ccc2c(Cl)cccc21 +523497,Cc1noc(C)c1CC(=O)NCCn1ccc2c1cccc2Cl,332.11603,[M+H]+,30.0,test,Cc1noc(C)c1CC(=O)NCCn1ccc2c(Cl)cccc21 +523498,Cc1noc(C)c1CC(=O)NCCn1ccc2c1cccc2Cl,332.11603,[M+H]+,20.0,test,Cc1noc(C)c1CC(=O)NCCn1ccc2c(Cl)cccc21 +523499,Cc1ccc(C(=O)NCCNC(=O)Cc2ccc(Cl)cc2)cn1,330.10148,[M-H]-,20.0,test,Cc1ccc(C(=O)NCCNC(=O)Cc2ccc(Cl)cc2)cn1 +523500,Cc1ccc(C(=O)NCCNC(=O)Cc2ccc(Cl)cc2)cn1,330.10148,[M-H]-,20.0,test,Cc1ccc(C(=O)NCCNC(=O)Cc2ccc(Cl)cc2)cn1 +523501,Cc1ccc(C(=O)NCCNC(=O)Cc2ccc(Cl)cc2)cn1,330.10148,[M-H]-,60.0,test,Cc1ccc(C(=O)NCCNC(=O)Cc2ccc(Cl)cc2)cn1 +523502,Cc1ccc(C(=O)NCCNC(=O)Cc2ccc(Cl)cc2)cn1,330.10148,[M-H]-,30.0,test,Cc1ccc(C(=O)NCCNC(=O)Cc2ccc(Cl)cc2)cn1 +523503,Cc1ccc(C(=O)NCCNC(=O)Cc2ccc(Cl)cc2)cn1,330.10148,[M-H]-,20.0,test,Cc1ccc(C(=O)NCCNC(=O)Cc2ccc(Cl)cc2)cn1 +523504,Cc1ccc(C(=O)NCCNC(=O)Cc2ccc(Cl)cc2)cn1,366.07815,[M+Cl]-,20.0,test,Cc1ccc(C(=O)NCCNC(=O)Cc2ccc(Cl)cc2)cn1 +523505,Cc1ccc(C(=O)NCCNC(=O)Cc2ccc(Cl)cc2)cn1,366.07815,[M+Cl]-,20.0,test,Cc1ccc(C(=O)NCCNC(=O)Cc2ccc(Cl)cc2)cn1 +523506,Cc1ccc(C(=O)NCCNC(=O)Cc2ccc(Cl)cc2)cn1,366.07815,[M+Cl]-,60.0,test,Cc1ccc(C(=O)NCCNC(=O)Cc2ccc(Cl)cc2)cn1 +523507,Cc1ccc(C(=O)NCCNC(=O)Cc2ccc(Cl)cc2)cn1,366.07815,[M+Cl]-,15.0,test,Cc1ccc(C(=O)NCCNC(=O)Cc2ccc(Cl)cc2)cn1 +523508,Cc1ccc(C(=O)NCCNC(=O)Cc2ccc(Cl)cc2)cn1,366.07815,[M+Cl]-,20.0,test,Cc1ccc(C(=O)NCCNC(=O)Cc2ccc(Cl)cc2)cn1 +523509,Cc1ccc(C(=O)NCCNC(=O)Cc2ccc(Cl)cc2)cn1,376.10696,[M+FA]-,20.0,test,Cc1ccc(C(=O)NCCNC(=O)Cc2ccc(Cl)cc2)cn1 +523510,Cc1ccc(C(=O)NCCNC(=O)Cc2ccc(Cl)cc2)cn1,376.10696,[M+FA]-,20.0,test,Cc1ccc(C(=O)NCCNC(=O)Cc2ccc(Cl)cc2)cn1 +523511,Cc1ccc(C(=O)NCCNC(=O)Cc2ccc(Cl)cc2)cn1,376.10696,[M+FA]-,60.0,test,Cc1ccc(C(=O)NCCNC(=O)Cc2ccc(Cl)cc2)cn1 +523512,Cc1ccc(C(=O)NCCNC(=O)Cc2ccc(Cl)cc2)cn1,376.10696,[M+FA]-,15.0,test,Cc1ccc(C(=O)NCCNC(=O)Cc2ccc(Cl)cc2)cn1 +523513,Cc1ccc(C(=O)NCCNC(=O)Cc2ccc(Cl)cc2)cn1,376.10696,[M+FA]-,20.0,test,Cc1ccc(C(=O)NCCNC(=O)Cc2ccc(Cl)cc2)cn1 +523514,O=C(Cn1cnc(-c2ccc(Cl)cc2)cc1=O)NC1CCCC1,330.10148,[M-H]-,20.0,test,O=C(Cn1cnc(-c2ccc(Cl)cc2)cc1=O)NC1CCCC1 +523515,O=C(Cn1cnc(-c2ccc(Cl)cc2)cc1=O)NC1CCCC1,330.10148,[M-H]-,20.0,test,O=C(Cn1cnc(-c2ccc(Cl)cc2)cc1=O)NC1CCCC1 +523516,O=C(Cn1cnc(-c2ccc(Cl)cc2)cc1=O)NC1CCCC1,330.10148,[M-H]-,60.0,test,O=C(Cn1cnc(-c2ccc(Cl)cc2)cc1=O)NC1CCCC1 +523517,O=C(Cn1cnc(-c2ccc(Cl)cc2)cc1=O)NC1CCCC1,330.10148,[M-H]-,30.0,test,O=C(Cn1cnc(-c2ccc(Cl)cc2)cc1=O)NC1CCCC1 +523518,O=C(Cn1cnc(-c2ccc(Cl)cc2)cc1=O)NC1CCCC1,330.10148,[M-H]-,20.0,test,O=C(Cn1cnc(-c2ccc(Cl)cc2)cc1=O)NC1CCCC1 +523519,O=C(Cn1cnc(-c2ccc(Cl)cc2)cc1=O)NC1CCCC1,376.10696,[M+FA]-,15.0,test,O=C(Cn1cnc(-c2ccc(Cl)cc2)cc1=O)NC1CCCC1 +523520,O=C(Cn1cnc(-c2ccc(Cl)cc2)cc1=O)NC1CCCC1,376.10696,[M+FA]-,15.0,test,O=C(Cn1cnc(-c2ccc(Cl)cc2)cc1=O)NC1CCCC1 +523521,O=C(Cn1cnc(-c2ccc(Cl)cc2)cc1=O)NC1CCCC1,376.10696,[M+FA]-,20.0,test,O=C(Cn1cnc(-c2ccc(Cl)cc2)cc1=O)NC1CCCC1 +523522,O=C(Cn1cnc(-c2ccc(Cl)cc2)cc1=O)NC1CCCC1,376.10696,[M+FA]-,60.0,test,O=C(Cn1cnc(-c2ccc(Cl)cc2)cc1=O)NC1CCCC1 +523523,O=C(Cn1cnc(-c2ccc(Cl)cc2)cc1=O)NC1CCCC1,376.10696,[M+FA]-,15.0,test,O=C(Cn1cnc(-c2ccc(Cl)cc2)cc1=O)NC1CCCC1 +523524,Cc1noc(C)c1CC(=O)NCCn1ccc2c(Cl)cccc21,330.10148,[M-H]-,20.0,test,Cc1noc(C)c1CC(=O)NCCn1ccc2c(Cl)cccc21 +523525,Cc1noc(C)c1CC(=O)NCCn1ccc2c(Cl)cccc21,330.10148,[M-H]-,20.0,test,Cc1noc(C)c1CC(=O)NCCn1ccc2c(Cl)cccc21 +523526,Cc1noc(C)c1CC(=O)NCCn1ccc2c(Cl)cccc21,330.10148,[M-H]-,60.0,test,Cc1noc(C)c1CC(=O)NCCn1ccc2c(Cl)cccc21 +523527,Cc1noc(C)c1CC(=O)NCCn1ccc2c(Cl)cccc21,330.10148,[M-H]-,30.0,test,Cc1noc(C)c1CC(=O)NCCn1ccc2c(Cl)cccc21 +523528,Cc1noc(C)c1CC(=O)NCCn1ccc2c(Cl)cccc21,330.10148,[M-H]-,20.0,test,Cc1noc(C)c1CC(=O)NCCn1ccc2c(Cl)cccc21 +523529,Cc1noc(C)c1CC(=O)NCCn1ccc2c(Cl)cccc21,330.10148,[M-H]-,30.0,test,Cc1noc(C)c1CC(=O)NCCn1ccc2c(Cl)cccc21 +523530,Cc1noc(C)c1CC(=O)NCCn1ccc2c(Cl)cccc21,330.10148,[M-H]-,20.0,test,Cc1noc(C)c1CC(=O)NCCn1ccc2c(Cl)cccc21 +523531,Cc1noc(C)c1CC(=O)NCCn1ccc2c(Cl)cccc21,330.10148,[M-H]-,60.0,test,Cc1noc(C)c1CC(=O)NCCn1ccc2c(Cl)cccc21 +523532,Cc1noc(C)c1CC(=O)NCCn1ccc2c(Cl)cccc21,366.07815,[M+Cl]-,15.0,test,Cc1noc(C)c1CC(=O)NCCn1ccc2c(Cl)cccc21 +523533,Cc1noc(C)c1CC(=O)NCCn1ccc2c(Cl)cccc21,366.07815,[M+Cl]-,15.0,test,Cc1noc(C)c1CC(=O)NCCn1ccc2c(Cl)cccc21 +523534,Cc1noc(C)c1CC(=O)NCCn1ccc2c(Cl)cccc21,366.07815,[M+Cl]-,20.0,test,Cc1noc(C)c1CC(=O)NCCn1ccc2c(Cl)cccc21 +523535,Cc1noc(C)c1CC(=O)NCCn1ccc2c(Cl)cccc21,366.07815,[M+Cl]-,15.0,test,Cc1noc(C)c1CC(=O)NCCn1ccc2c(Cl)cccc21 +523536,Cc1noc(C)c1CC(=O)NCCn1ccc2c(Cl)cccc21,376.10696,[M+FA]-,20.0,test,Cc1noc(C)c1CC(=O)NCCn1ccc2c(Cl)cccc21 +523537,Cc1noc(C)c1CC(=O)NCCn1ccc2c(Cl)cccc21,376.10696,[M+FA]-,20.0,test,Cc1noc(C)c1CC(=O)NCCn1ccc2c(Cl)cccc21 +523538,Cc1noc(C)c1CC(=O)NCCn1ccc2c(Cl)cccc21,376.10696,[M+FA]-,60.0,test,Cc1noc(C)c1CC(=O)NCCn1ccc2c(Cl)cccc21 +523539,Cc1noc(C)c1CC(=O)NCCn1ccc2c(Cl)cccc21,376.10696,[M+FA]-,15.0,test,Cc1noc(C)c1CC(=O)NCCn1ccc2c(Cl)cccc21 +523540,Cc1noc(C)c1CC(=O)NCCn1ccc2c(Cl)cccc21,376.10696,[M+FA]-,20.0,test,Cc1noc(C)c1CC(=O)NCCn1ccc2c(Cl)cccc21 +523541,O=C(Cn1cnc(-c2ccc(Cl)cc2)cc1=O)NC1CCCC1,332.11603,[M+H]+,20.0,test,O=C(Cn1cnc(-c2ccc(Cl)cc2)cc1=O)NC1CCCC1 +523542,O=C(Cn1cnc(-c2ccc(Cl)cc2)cc1=O)NC1CCCC1,332.11603,[M+H]+,20.0,test,O=C(Cn1cnc(-c2ccc(Cl)cc2)cc1=O)NC1CCCC1 +523543,O=C(Cn1cnc(-c2ccc(Cl)cc2)cc1=O)NC1CCCC1,332.11603,[M+H]+,45.0,test,O=C(Cn1cnc(-c2ccc(Cl)cc2)cc1=O)NC1CCCC1 +523544,O=C(Cn1cnc(-c2ccc(Cl)cc2)cc1=O)NC1CCCC1,332.11603,[M+H]+,60.0,test,O=C(Cn1cnc(-c2ccc(Cl)cc2)cc1=O)NC1CCCC1 +523545,O=C(Cn1cnc(-c2ccc(Cl)cc2)cc1=O)NC1CCCC1,332.11603,[M+H]+,20.0,test,O=C(Cn1cnc(-c2ccc(Cl)cc2)cc1=O)NC1CCCC1 +523546,Cc1ccc(C(=O)NCCNC(=O)Cc2ccc(Cl)cc2)cn1,332.11603,[M+H]+,20.0,test,Cc1ccc(C(=O)NCCNC(=O)Cc2ccc(Cl)cc2)cn1 +523547,Cc1ccc(C(=O)NCCNC(=O)Cc2ccc(Cl)cc2)cn1,332.11603,[M+H]+,20.0,test,Cc1ccc(C(=O)NCCNC(=O)Cc2ccc(Cl)cc2)cn1 +523548,Cc1ccc(C(=O)NCCNC(=O)Cc2ccc(Cl)cc2)cn1,332.11603,[M+H]+,60.0,test,Cc1ccc(C(=O)NCCNC(=O)Cc2ccc(Cl)cc2)cn1 +523549,Cc1ccc(C(=O)NCCNC(=O)Cc2ccc(Cl)cc2)cn1,332.11603,[M+H]+,30.0,test,Cc1ccc(C(=O)NCCNC(=O)Cc2ccc(Cl)cc2)cn1 +523550,Cc1ccc(C(=O)NCCNC(=O)Cc2ccc(Cl)cc2)cn1,332.11603,[M+H]+,20.0,test,Cc1ccc(C(=O)NCCNC(=O)Cc2ccc(Cl)cc2)cn1 +523551,Cc1ccc(C(=O)NCCNC(=O)Cc2ccc(Cl)cc2)cn1,332.11603,[M+H]+,60.0,test,Cc1ccc(C(=O)NCCNC(=O)Cc2ccc(Cl)cc2)cn1 +523552,Cc1ccc(C(=O)NCCNC(=O)Cc2ccc(Cl)cc2)cn1,332.11603,[M+H]+,30.0,test,Cc1ccc(C(=O)NCCNC(=O)Cc2ccc(Cl)cc2)cn1 +523553,Cc1ccc(C(=O)NCCNC(=O)Cc2ccc(Cl)cc2)cn1,332.11603,[M+H]+,20.0,test,Cc1ccc(C(=O)NCCNC(=O)Cc2ccc(Cl)cc2)cn1 +523554,Cc1ccc(=O)n(CC2CN(C(=O)Cc3ccc(Cl)cc3)C2)n1,332.11603,[M+H]+,20.0,test,Cc1ccc(=O)n(CC2CN(C(=O)Cc3ccc(Cl)cc3)C2)n1 +523555,Cc1ccc(=O)n(CC2CN(C(=O)Cc3ccc(Cl)cc3)C2)n1,332.11603,[M+H]+,20.0,test,Cc1ccc(=O)n(CC2CN(C(=O)Cc3ccc(Cl)cc3)C2)n1 +523556,Cc1ccc(=O)n(CC2CN(C(=O)Cc3ccc(Cl)cc3)C2)n1,332.11603,[M+H]+,60.0,test,Cc1ccc(=O)n(CC2CN(C(=O)Cc3ccc(Cl)cc3)C2)n1 +523557,Cc1ccc(=O)n(CC2CN(C(=O)Cc3ccc(Cl)cc3)C2)n1,332.11603,[M+H]+,30.0,test,Cc1ccc(=O)n(CC2CN(C(=O)Cc3ccc(Cl)cc3)C2)n1 +523558,Cc1ccc(=O)n(CC2CN(C(=O)Cc3ccc(Cl)cc3)C2)n1,332.11603,[M+H]+,20.0,test,Cc1ccc(=O)n(CC2CN(C(=O)Cc3ccc(Cl)cc3)C2)n1 +523559,Cc1ccc(=O)n(CC2CN(C(=O)Cc3ccc(Cl)cc3)C2)n1,332.11603,[M+H]+,20.0,test,Cc1ccc(=O)n(CC2CN(C(=O)Cc3ccc(Cl)cc3)C2)n1 +523560,Cc1ccc(=O)n(CC2CN(C(=O)Cc3ccc(Cl)cc3)C2)n1,332.11603,[M+H]+,60.0,test,Cc1ccc(=O)n(CC2CN(C(=O)Cc3ccc(Cl)cc3)C2)n1 +523561,O=C(NCc1ccccc1Cl)c1cc(C2CCOCC2)ncn1,332.11603,[M+H]+,20.0,test,O=C(NCc1ccccc1Cl)c1cc(C2CCOCC2)ncn1 +523562,O=C(NCc1ccccc1Cl)c1cc(C2CCOCC2)ncn1,332.11603,[M+H]+,20.0,test,O=C(NCc1ccccc1Cl)c1cc(C2CCOCC2)ncn1 +523563,O=C(NCc1ccccc1Cl)c1cc(C2CCOCC2)ncn1,332.11603,[M+H]+,60.0,test,O=C(NCc1ccccc1Cl)c1cc(C2CCOCC2)ncn1 +523564,O=C(NCc1ccccc1Cl)c1cc(C2CCOCC2)ncn1,332.11603,[M+H]+,30.0,test,O=C(NCc1ccccc1Cl)c1cc(C2CCOCC2)ncn1 +523565,O=C(NCc1ccccc1Cl)c1cc(C2CCOCC2)ncn1,332.11603,[M+H]+,20.0,test,O=C(NCc1ccccc1Cl)c1cc(C2CCOCC2)ncn1 +523566,Cc1noc(C)c1CC(=O)NCCn1ccc2c(Cl)cccc21,332.11603,[M+H]+,20.0,test,Cc1noc(C)c1CC(=O)NCCn1ccc2c(Cl)cccc21 +523567,Cc1noc(C)c1CC(=O)NCCn1ccc2c(Cl)cccc21,332.11603,[M+H]+,20.0,test,Cc1noc(C)c1CC(=O)NCCn1ccc2c(Cl)cccc21 +523568,Cc1noc(C)c1CC(=O)NCCn1ccc2c(Cl)cccc21,332.11603,[M+H]+,60.0,test,Cc1noc(C)c1CC(=O)NCCn1ccc2c(Cl)cccc21 +523569,Cc1noc(C)c1CC(=O)NCCn1ccc2c(Cl)cccc21,332.11603,[M+H]+,30.0,test,Cc1noc(C)c1CC(=O)NCCn1ccc2c(Cl)cccc21 +523570,Cc1noc(C)c1CC(=O)NCCn1ccc2c(Cl)cccc21,332.11603,[M+H]+,20.0,test,Cc1noc(C)c1CC(=O)NCCn1ccc2c(Cl)cccc21 +523571,Cc1noc(C)c1CC(=O)NCCn1ccc2c(Cl)cccc21,332.11603,[M+H]+,30.0,test,Cc1noc(C)c1CC(=O)NCCn1ccc2c(Cl)cccc21 +523572,Cc1noc(C)c1CC(=O)NCCn1ccc2c(Cl)cccc21,332.11603,[M+H]+,20.0,test,Cc1noc(C)c1CC(=O)NCCn1ccc2c(Cl)cccc21 +523573,Cc1noc(C)c1CC(=O)NCCn1ccc2c(Cl)cccc21,332.11603,[M+H]+,60.0,test,Cc1noc(C)c1CC(=O)NCCn1ccc2c(Cl)cccc21 +523574,Cc1cc(OCc2ccc(C(=O)N3CCOCC3)o2)ccc1Cl,336.09971,[M+H]+,20.0,test,Cc1cc(OCc2ccc(C(=O)N3CCOCC3)o2)ccc1Cl +523575,Cc1cc(OCc2ccc(C(=O)N3CCOCC3)o2)ccc1Cl,336.09971,[M+H]+,20.0,test,Cc1cc(OCc2ccc(C(=O)N3CCOCC3)o2)ccc1Cl +523576,Cc1cc(OCc2ccc(C(=O)N3CCOCC3)o2)ccc1Cl,336.09971,[M+H]+,60.0,test,Cc1cc(OCc2ccc(C(=O)N3CCOCC3)o2)ccc1Cl +523577,Cc1cc(OCc2ccc(C(=O)N3CCOCC3)o2)ccc1Cl,336.09971,[M+H]+,30.0,test,Cc1cc(OCc2ccc(C(=O)N3CCOCC3)o2)ccc1Cl +523578,Cc1cc(OCc2ccc(C(=O)N3CCOCC3)o2)ccc1Cl,336.09971,[M+H]+,20.0,test,Cc1cc(OCc2ccc(C(=O)N3CCOCC3)o2)ccc1Cl +523579,Clc1ccc(SCCN2CCc3ccccc3C2)cc1,304.09212,[M+H]+,20.0,test,Clc1ccc(SCCN2CCc3ccccc3C2)cc1 +523580,Clc1ccc(SCCN2CCc3ccccc3C2)cc1,304.09212,[M+H]+,20.0,test,Clc1ccc(SCCN2CCc3ccccc3C2)cc1 +523581,Clc1ccc(SCCN2CCc3ccccc3C2)cc1,304.09212,[M+H]+,60.0,test,Clc1ccc(SCCN2CCc3ccccc3C2)cc1 +523582,Clc1ccc(SCCN2CCc3ccccc3C2)cc1,304.09212,[M+H]+,15.0,test,Clc1ccc(SCCN2CCc3ccccc3C2)cc1 +523583,Clc1ccc(SCCN2CCc3ccccc3C2)cc1,304.09212,[M+H]+,20.0,test,Clc1ccc(SCCN2CCc3ccccc3C2)cc1 +523584,Clc1ccc(SCCN2CCc3ccccc3C2)cc1,304.09212,[M+H]+,60.0,test,Clc1ccc(SCCN2CCc3ccccc3C2)cc1 +523585,Clc1ccc(SCCN2CCc3ccccc3C2)cc1,304.09212,[M+H]+,15.0,test,Clc1ccc(SCCN2CCc3ccccc3C2)cc1 +523586,Clc1ccc(SCCN2CCc3ccccc3C2)cc1,304.09212,[M+H]+,20.0,test,Clc1ccc(SCCN2CCc3ccccc3C2)cc1 +523587,Cc1c(C(=O)N2CCN(CC(F)(F)F)CC2)cnn1-c1nn2cccc2c(=O)[nH]1,408.14013,[M-H]-,20.0,test,Cc1c(C(=O)N2CCN(CC(F)(F)F)CC2)cnn1-c1nn2cccc2c(=O)[nH]1 +523588,Cc1c(C(=O)N2CCN(CC(F)(F)F)CC2)cnn1-c1nn2cccc2c(=O)[nH]1,408.14013,[M-H]-,20.0,test,Cc1c(C(=O)N2CCN(CC(F)(F)F)CC2)cnn1-c1nn2cccc2c(=O)[nH]1 +523589,Cc1c(C(=O)N2CCN(CC(F)(F)F)CC2)cnn1-c1nn2cccc2c(=O)[nH]1,408.14013,[M-H]-,60.0,test,Cc1c(C(=O)N2CCN(CC(F)(F)F)CC2)cnn1-c1nn2cccc2c(=O)[nH]1 +523590,Cc1c(C(=O)N2CCN(CC(F)(F)F)CC2)cnn1-c1nn2cccc2c(=O)[nH]1,408.14013,[M-H]-,20.0,test,Cc1c(C(=O)N2CCN(CC(F)(F)F)CC2)cnn1-c1nn2cccc2c(=O)[nH]1 +523591,Cc1c(C(=O)N2CCN(CC(F)(F)F)CC2)cnn1-c1nn2cccc2c(=O)[nH]1,408.14013,[M-H]-,60.0,test,Cc1c(C(=O)N2CCN(CC(F)(F)F)CC2)cnn1-c1nn2cccc2c(=O)[nH]1 +523592,Cc1c(C(=O)N2CCN(CC(F)(F)F)CC2)cnn1-c1nn2cccc2c(=O)[nH]1,408.14013,[M-H]-,20.0,test,Cc1c(C(=O)N2CCN(CC(F)(F)F)CC2)cnn1-c1nn2cccc2c(=O)[nH]1 +523593,Cc1c(C(=O)N2CCN(CC(F)(F)F)CC2)cnn1-c1nn2cccc2c(=O)[nH]1,410.15468,[M+H]+,20.0,test,Cc1c(C(=O)N2CCN(CC(F)(F)F)CC2)cnn1-c1nn2cccc2c(=O)[nH]1 +523594,Cc1c(C(=O)N2CCN(CC(F)(F)F)CC2)cnn1-c1nn2cccc2c(=O)[nH]1,410.15468,[M+H]+,20.0,test,Cc1c(C(=O)N2CCN(CC(F)(F)F)CC2)cnn1-c1nn2cccc2c(=O)[nH]1 +523595,Cc1c(C(=O)N2CCN(CC(F)(F)F)CC2)cnn1-c1nn2cccc2c(=O)[nH]1,410.15468,[M+H]+,60.0,test,Cc1c(C(=O)N2CCN(CC(F)(F)F)CC2)cnn1-c1nn2cccc2c(=O)[nH]1 +523596,Cc1c(C(=O)N2CCN(CC(F)(F)F)CC2)cnn1-c1nn2cccc2c(=O)[nH]1,410.15468,[M+H]+,30.0,test,Cc1c(C(=O)N2CCN(CC(F)(F)F)CC2)cnn1-c1nn2cccc2c(=O)[nH]1 +523597,Cc1c(C(=O)N2CCN(CC(F)(F)F)CC2)cnn1-c1nn2cccc2c(=O)[nH]1,410.15468,[M+H]+,20.0,test,Cc1c(C(=O)N2CCN(CC(F)(F)F)CC2)cnn1-c1nn2cccc2c(=O)[nH]1 +523598,Cc1c(C(=O)N2CCN(CC(F)(F)F)CC2)cnn1-c1nn2cccc2c(=O)[nH]1,410.15468,[M+H]+,60.0,test,Cc1c(C(=O)N2CCN(CC(F)(F)F)CC2)cnn1-c1nn2cccc2c(=O)[nH]1 +523599,Cc1c(C(=O)N2CCN(CC(F)(F)F)CC2)cnn1-c1nn2cccc2c(=O)[nH]1,410.15468,[M+H]+,30.0,test,Cc1c(C(=O)N2CCN(CC(F)(F)F)CC2)cnn1-c1nn2cccc2c(=O)[nH]1 +523600,Cc1c(C(=O)N2CCN(CC(F)(F)F)CC2)cnn1-c1nn2cccc2c(=O)[nH]1,410.15468,[M+H]+,20.0,test,Cc1c(C(=O)N2CCN(CC(F)(F)F)CC2)cnn1-c1nn2cccc2c(=O)[nH]1 +523601,CC1COc2ccccc2CN1C(=O)c1csc(C2CC2)n1,315.11617,[M+H]+,20.0,test,CC1COc2ccccc2CN1C(=O)c1csc(C2CC2)n1 +523602,CC1COc2ccccc2CN1C(=O)c1csc(C2CC2)n1,315.11617,[M+H]+,20.0,test,CC1COc2ccccc2CN1C(=O)c1csc(C2CC2)n1 +523603,CC1COc2ccccc2CN1C(=O)c1csc(C2CC2)n1,315.11617,[M+H]+,60.0,test,CC1COc2ccccc2CN1C(=O)c1csc(C2CC2)n1 +523604,CC1COc2ccccc2CN1C(=O)c1csc(C2CC2)n1,315.11617,[M+H]+,30.0,test,CC1COc2ccccc2CN1C(=O)c1csc(C2CC2)n1 +523605,CC1COc2ccccc2CN1C(=O)c1csc(C2CC2)n1,315.11617,[M+H]+,20.0,test,CC1COc2ccccc2CN1C(=O)c1csc(C2CC2)n1 +523606,CC1COc2ccccc2CN1C(=O)c1csc(C2CC2)n1,315.11617,[M+H]+,60.0,test,CC1COc2ccccc2CN1C(=O)c1csc(C2CC2)n1 +523607,CC1COc2ccccc2CN1C(=O)c1csc(C2CC2)n1,315.11617,[M+H]+,30.0,test,CC1COc2ccccc2CN1C(=O)c1csc(C2CC2)n1 +523608,CC1COc2ccccc2CN1C(=O)c1csc(C2CC2)n1,315.11617,[M+H]+,20.0,test,CC1COc2ccccc2CN1C(=O)c1csc(C2CC2)n1 +523609,COc1ccc2c(=O)cc(-c3nc(C(C)C)cs3)[nH]c2c1C,313.10162,[M-H]-,20.0,test,COc1ccc2c(=O)cc(-c3nc(C(C)C)cs3)[nH]c2c1C +523610,COc1ccc2c(=O)cc(-c3nc(C(C)C)cs3)[nH]c2c1C,313.10162,[M-H]-,20.0,test,COc1ccc2c(=O)cc(-c3nc(C(C)C)cs3)[nH]c2c1C +523611,COc1ccc2c(=O)cc(-c3nc(C(C)C)cs3)[nH]c2c1C,313.10162,[M-H]-,60.0,test,COc1ccc2c(=O)cc(-c3nc(C(C)C)cs3)[nH]c2c1C +523612,COc1ccc2c(=O)cc(-c3nc(C(C)C)cs3)[nH]c2c1C,313.10162,[M-H]-,20.0,test,COc1ccc2c(=O)cc(-c3nc(C(C)C)cs3)[nH]c2c1C +523613,COc1ccc2c(=O)cc(-c3nc(C(C)C)cs3)[nH]c2c1C,313.10162,[M-H]-,45.0,test,COc1ccc2c(=O)cc(-c3nc(C(C)C)cs3)[nH]c2c1C +523614,COc1ccc2c(=O)cc(-c3nc(C(C)C)cs3)[nH]c2c1C,313.10162,[M-H]-,60.0,test,COc1ccc2c(=O)cc(-c3nc(C(C)C)cs3)[nH]c2c1C +523615,COc1ccc2c(=O)cc(-c3nc(C(C)C)cs3)[nH]c2c1C,313.10162,[M-H]-,20.0,test,COc1ccc2c(=O)cc(-c3nc(C(C)C)cs3)[nH]c2c1C +523616,COc1ccc2c(=O)cc(-c3nc(C(C)C)cs3)[nH]c2c1C,313.10162,[M-H]-,45.0,test,COc1ccc2c(=O)cc(-c3nc(C(C)C)cs3)[nH]c2c1C +523617,COc1ccc2c(=O)cc(-c3nc(C(C)C)cs3)[nH]c2c1C,315.11617,[M+H]+,20.0,test,COc1ccc2c(=O)cc(-c3nc(C(C)C)cs3)[nH]c2c1C +523618,COc1ccc2c(=O)cc(-c3nc(C(C)C)cs3)[nH]c2c1C,315.11617,[M+H]+,20.0,test,COc1ccc2c(=O)cc(-c3nc(C(C)C)cs3)[nH]c2c1C +523619,COc1ccc2c(=O)cc(-c3nc(C(C)C)cs3)[nH]c2c1C,315.11617,[M+H]+,60.0,test,COc1ccc2c(=O)cc(-c3nc(C(C)C)cs3)[nH]c2c1C +523620,COc1ccc2c(=O)cc(-c3nc(C(C)C)cs3)[nH]c2c1C,315.11617,[M+H]+,20.0,test,COc1ccc2c(=O)cc(-c3nc(C(C)C)cs3)[nH]c2c1C +523621,COc1ccc2c(=O)cc(-c3nc(C(C)C)cs3)[nH]c2c1C,315.11617,[M+H]+,60.0,test,COc1ccc2c(=O)cc(-c3nc(C(C)C)cs3)[nH]c2c1C +523622,COc1ccc2c(=O)cc(-c3nc(C(C)C)cs3)[nH]c2c1C,315.11617,[M+H]+,20.0,test,COc1ccc2c(=O)cc(-c3nc(C(C)C)cs3)[nH]c2c1C +523623,Cc1csc(C(=O)NCC(O)c2cn(C)c3ccccc23)c1,297.10562,[M+H-H2O]+,20.0,test,Cc1csc(C(=O)NCC(O)c2cn(C)c3ccccc23)c1 +523624,Cc1csc(C(=O)NCC(O)c2cn(C)c3ccccc23)c1,297.10562,[M+H-H2O]+,20.0,test,Cc1csc(C(=O)NCC(O)c2cn(C)c3ccccc23)c1 +523625,Cc1csc(C(=O)NCC(O)c2cn(C)c3ccccc23)c1,297.10562,[M+H-H2O]+,60.0,test,Cc1csc(C(=O)NCC(O)c2cn(C)c3ccccc23)c1 +523626,Cc1csc(C(=O)NCC(O)c2cn(C)c3ccccc23)c1,297.10562,[M+H-H2O]+,30.0,test,Cc1csc(C(=O)NCC(O)c2cn(C)c3ccccc23)c1 +523627,Cc1csc(C(=O)NCC(O)c2cn(C)c3ccccc23)c1,297.10562,[M+H-H2O]+,20.0,test,Cc1csc(C(=O)NCC(O)c2cn(C)c3ccccc23)c1 +523628,Cc1csc(C(=O)NCC(O)c2cn(C)c3ccccc23)c1,297.10562,[M+H-H2O]+,60.0,test,Cc1csc(C(=O)NCC(O)c2cn(C)c3ccccc23)c1 +523629,Cc1csc(C(=O)NCC(O)c2cn(C)c3ccccc23)c1,297.10562,[M+H-H2O]+,30.0,test,Cc1csc(C(=O)NCC(O)c2cn(C)c3ccccc23)c1 +523630,Cc1csc(C(=O)NCC(O)c2cn(C)c3ccccc23)c1,297.10562,[M+H-H2O]+,20.0,test,Cc1csc(C(=O)NCC(O)c2cn(C)c3ccccc23)c1 +523631,Cc1cc(C)cc(N2CCC(NC(=O)c3cccs3)C2=O)c1,315.11617,[M+H]+,20.0,test,Cc1cc(C)cc(N2CCC(NC(=O)c3cccs3)C2=O)c1 +523632,Cc1cc(C)cc(N2CCC(NC(=O)c3cccs3)C2=O)c1,315.11617,[M+H]+,20.0,test,Cc1cc(C)cc(N2CCC(NC(=O)c3cccs3)C2=O)c1 +523633,Cc1cc(C)cc(N2CCC(NC(=O)c3cccs3)C2=O)c1,315.11617,[M+H]+,60.0,test,Cc1cc(C)cc(N2CCC(NC(=O)c3cccs3)C2=O)c1 +523634,Cc1cc(C)cc(N2CCC(NC(=O)c3cccs3)C2=O)c1,315.11617,[M+H]+,30.0,test,Cc1cc(C)cc(N2CCC(NC(=O)c3cccs3)C2=O)c1 +523635,Cc1cc(C)cc(N2CCC(NC(=O)c3cccs3)C2=O)c1,315.11617,[M+H]+,20.0,test,Cc1cc(C)cc(N2CCC(NC(=O)c3cccs3)C2=O)c1 +523636,CC(=O)c1sc(NC(=O)c2ccc3c(c2)CCCC3)nc1C,313.10162,[M-H]-,20.0,test,CC(=O)c1sc(NC(=O)c2ccc3c(c2)CCCC3)nc1C +523637,CC(=O)c1sc(NC(=O)c2ccc3c(c2)CCCC3)nc1C,313.10162,[M-H]-,20.0,test,CC(=O)c1sc(NC(=O)c2ccc3c(c2)CCCC3)nc1C +523638,CC(=O)c1sc(NC(=O)c2ccc3c(c2)CCCC3)nc1C,313.10162,[M-H]-,60.0,test,CC(=O)c1sc(NC(=O)c2ccc3c(c2)CCCC3)nc1C +523639,CC(=O)c1sc(NC(=O)c2ccc3c(c2)CCCC3)nc1C,313.10162,[M-H]-,60.0,test,CC(=O)c1sc(NC(=O)c2ccc3c(c2)CCCC3)nc1C +523640,COc1ccc2c(=O)cc(-c3nc(C(C)C)cs3)[nH]c2c1C,313.10162,[M-H]-,20.0,test,COc1ccc2c(=O)cc(-c3nc(C(C)C)cs3)[nH]c2c1C +523641,COc1ccc2c(=O)cc(-c3nc(C(C)C)cs3)[nH]c2c1C,313.10162,[M-H]-,20.0,test,COc1ccc2c(=O)cc(-c3nc(C(C)C)cs3)[nH]c2c1C +523642,COc1ccc2c(=O)cc(-c3nc(C(C)C)cs3)[nH]c2c1C,313.10162,[M-H]-,45.0,test,COc1ccc2c(=O)cc(-c3nc(C(C)C)cs3)[nH]c2c1C +523643,COc1ccc2c(=O)cc(-c3nc(C(C)C)cs3)[nH]c2c1C,313.10162,[M-H]-,60.0,test,COc1ccc2c(=O)cc(-c3nc(C(C)C)cs3)[nH]c2c1C +523644,COc1ccc2c(=O)cc(-c3nc(C(C)C)cs3)[nH]c2c1C,313.10162,[M-H]-,20.0,test,COc1ccc2c(=O)cc(-c3nc(C(C)C)cs3)[nH]c2c1C +523645,O=C(Cc1ccc(NC(=O)C2CC2)cc1)NCc1cccs1,313.10162,[M-H]-,20.0,test,O=C(Cc1ccc(NC(=O)C2CC2)cc1)NCc1cccs1 +523646,O=C(Cc1ccc(NC(=O)C2CC2)cc1)NCc1cccs1,313.10162,[M-H]-,20.0,test,O=C(Cc1ccc(NC(=O)C2CC2)cc1)NCc1cccs1 +523647,O=C(Cc1ccc(NC(=O)C2CC2)cc1)NCc1cccs1,313.10162,[M-H]-,45.0,test,O=C(Cc1ccc(NC(=O)C2CC2)cc1)NCc1cccs1 +523648,O=C(Cc1ccc(NC(=O)C2CC2)cc1)NCc1cccs1,313.10162,[M-H]-,60.0,test,O=C(Cc1ccc(NC(=O)C2CC2)cc1)NCc1cccs1 +523649,O=C(Cc1ccc(NC(=O)C2CC2)cc1)NCc1cccs1,313.10162,[M-H]-,20.0,test,O=C(Cc1ccc(NC(=O)C2CC2)cc1)NCc1cccs1 +523650,O=C(Cc1ccc(NC(=O)C2CC2)cc1)NCc1cccs1,313.10162,[M-H]-,20.0,test,O=C(Cc1ccc(NC(=O)C2CC2)cc1)NCc1cccs1 +523651,O=C(Cc1ccc(NC(=O)C2CC2)cc1)NCc1cccs1,313.10162,[M-H]-,45.0,test,O=C(Cc1ccc(NC(=O)C2CC2)cc1)NCc1cccs1 +523652,O=C(Cc1ccc(NC(=O)C2CC2)cc1)NCc1cccs1,313.10162,[M-H]-,60.0,test,O=C(Cc1ccc(NC(=O)C2CC2)cc1)NCc1cccs1 +523653,O=C(Cc1ccc(NC(=O)C2CC2)cc1)NCc1cccs1,359.1071,[M+FA]-,20.0,test,O=C(Cc1ccc(NC(=O)C2CC2)cc1)NCc1cccs1 +523654,O=C(Cc1ccc(NC(=O)C2CC2)cc1)NCc1cccs1,359.1071,[M+FA]-,20.0,test,O=C(Cc1ccc(NC(=O)C2CC2)cc1)NCc1cccs1 +523655,O=C(Cc1ccc(NC(=O)C2CC2)cc1)NCc1cccs1,359.1071,[M+FA]-,60.0,test,O=C(Cc1ccc(NC(=O)C2CC2)cc1)NCc1cccs1 +523656,O=C(Cc1ccc(NC(=O)C2CC2)cc1)NCc1cccs1,359.1071,[M+FA]-,15.0,test,O=C(Cc1ccc(NC(=O)C2CC2)cc1)NCc1cccs1 +523657,O=C(Cc1ccc(NC(=O)C2CC2)cc1)NCc1cccs1,359.1071,[M+FA]-,20.0,test,O=C(Cc1ccc(NC(=O)C2CC2)cc1)NCc1cccs1 +523658,Cc1ccccc1CC(=O)Nc1sc2c(c1C(N)=O)CCC2,313.10162,[M-H]-,20.0,test,Cc1ccccc1CC(=O)Nc1sc2c(c1C(N)=O)CCC2 +523659,Cc1ccccc1CC(=O)Nc1sc2c(c1C(N)=O)CCC2,313.10162,[M-H]-,20.0,test,Cc1ccccc1CC(=O)Nc1sc2c(c1C(N)=O)CCC2 +523660,CC(Cc1cc2ccccc2o1)NC(=O)NCc1cccs1,359.1071,[M+FA]-,20.0,test,CC(Cc1cc2ccccc2o1)NC(=O)NCc1cccs1 +523661,CC(Cc1cc2ccccc2o1)NC(=O)NCc1cccs1,359.1071,[M+FA]-,20.0,test,CC(Cc1cc2ccccc2o1)NC(=O)NCc1cccs1 +523662,CC(Cc1cc2ccccc2o1)NC(=O)NCc1cccs1,359.1071,[M+FA]-,60.0,test,CC(Cc1cc2ccccc2o1)NC(=O)NCc1cccs1 +523663,CC(Cc1cc2ccccc2o1)NC(=O)NCc1cccs1,359.1071,[M+FA]-,15.0,test,CC(Cc1cc2ccccc2o1)NC(=O)NCc1cccs1 +523664,CC(Cc1cc2ccccc2o1)NC(=O)NCc1cccs1,359.1071,[M+FA]-,20.0,test,CC(Cc1cc2ccccc2o1)NC(=O)NCc1cccs1 +523665,CC(Cc1cc2ccccc2o1)NC(=O)NCc1cccs1,359.1071,[M+FA]-,20.0,test,CC(Cc1cc2ccccc2o1)NC(=O)NCc1cccs1 +523666,CC(Cc1cc2ccccc2o1)NC(=O)NCc1cccs1,359.1071,[M+FA]-,15.0,test,CC(Cc1cc2ccccc2o1)NC(=O)NCc1cccs1 +523667,CC(Cc1cc2ccccc2o1)NC(=O)NCc1cccs1,359.1071,[M+FA]-,60.0,test,CC(Cc1cc2ccccc2o1)NC(=O)NCc1cccs1 +523668,Cc1ccc(S(=O)(=O)N/N=C(\c2ccccc2)C2CC2)cc1,313.10162,[M-H]-,20.0,test,Cc1ccc(S(=O)(=O)N/N=C(\c2ccccc2)C2CC2)cc1 +523669,Cc1ccc(S(=O)(=O)N/N=C(\c2ccccc2)C2CC2)cc1,313.10162,[M-H]-,20.0,test,Cc1ccc(S(=O)(=O)N/N=C(\c2ccccc2)C2CC2)cc1 +523670,Cc1ccc(S(=O)(=O)N/N=C(\c2ccccc2)C2CC2)cc1,313.10162,[M-H]-,60.0,test,Cc1ccc(S(=O)(=O)N/N=C(\c2ccccc2)C2CC2)cc1 +523671,Cc1ccc(S(=O)(=O)N/N=C(\c2ccccc2)C2CC2)cc1,313.10162,[M-H]-,15.0,test,Cc1ccc(S(=O)(=O)N/N=C(\c2ccccc2)C2CC2)cc1 +523672,Cc1ccc(S(=O)(=O)N/N=C(\c2ccccc2)C2CC2)cc1,313.10162,[M-H]-,20.0,test,Cc1ccc(S(=O)(=O)N/N=C(\c2ccccc2)C2CC2)cc1 +523673,CCCN1C(=O)CCc2cc(NC(=O)c3cccs3)ccc21,313.10162,[M-H]-,20.0,test,CCCN1C(=O)CCc2cc(NC(=O)c3cccs3)ccc21 +523674,CCCN1C(=O)CCc2cc(NC(=O)c3cccs3)ccc21,313.10162,[M-H]-,20.0,test,CCCN1C(=O)CCc2cc(NC(=O)c3cccs3)ccc21 +523675,CCCN1C(=O)CCc2cc(NC(=O)c3cccs3)ccc21,313.10162,[M-H]-,45.0,test,CCCN1C(=O)CCc2cc(NC(=O)c3cccs3)ccc21 +523676,CCCN1C(=O)CCc2cc(NC(=O)c3cccs3)ccc21,313.10162,[M-H]-,60.0,test,CCCN1C(=O)CCc2cc(NC(=O)c3cccs3)ccc21 +523677,CCCN1C(=O)CCc2cc(NC(=O)c3cccs3)ccc21,313.10162,[M-H]-,20.0,test,CCCN1C(=O)CCc2cc(NC(=O)c3cccs3)ccc21 +523678,Cc1ccc2cc(S(=O)(=O)n3ccnc3C(C)C)ccc2c1,359.1071,[M+FA]-,20.0,test,Cc1ccc2cc(S(=O)(=O)n3ccnc3C(C)C)ccc2c1 +523679,Cc1ccc2cc(S(=O)(=O)n3ccnc3C(C)C)ccc2c1,359.1071,[M+FA]-,20.0,test,Cc1ccc2cc(S(=O)(=O)n3ccnc3C(C)C)ccc2c1 +523680,Cc1ccc2cc(S(=O)(=O)n3ccnc3C(C)C)ccc2c1,359.1071,[M+FA]-,45.0,test,Cc1ccc2cc(S(=O)(=O)n3ccnc3C(C)C)ccc2c1 +523681,Cc1ccc2cc(S(=O)(=O)n3ccnc3C(C)C)ccc2c1,359.1071,[M+FA]-,60.0,test,Cc1ccc2cc(S(=O)(=O)n3ccnc3C(C)C)ccc2c1 +523682,Cc1ccc(S(=O)(=O)N/N=C(\c2ccccc2)C2CC2)cc1,315.11617,[M+H]+,20.0,test,Cc1ccc(S(=O)(=O)N/N=C(\c2ccccc2)C2CC2)cc1 +523683,Cc1ccc(S(=O)(=O)N/N=C(\c2ccccc2)C2CC2)cc1,315.11617,[M+H]+,20.0,test,Cc1ccc(S(=O)(=O)N/N=C(\c2ccccc2)C2CC2)cc1 +523684,Cc1ccc(S(=O)(=O)N/N=C(\c2ccccc2)C2CC2)cc1,315.11617,[M+H]+,60.0,test,Cc1ccc(S(=O)(=O)N/N=C(\c2ccccc2)C2CC2)cc1 +523685,Cc1ccc(S(=O)(=O)N/N=C(\c2ccccc2)C2CC2)cc1,315.11617,[M+H]+,30.0,test,Cc1ccc(S(=O)(=O)N/N=C(\c2ccccc2)C2CC2)cc1 +523686,Cc1ccc(S(=O)(=O)N/N=C(\c2ccccc2)C2CC2)cc1,315.11617,[M+H]+,20.0,test,Cc1ccc(S(=O)(=O)N/N=C(\c2ccccc2)C2CC2)cc1 +523687,Cc1ccc(S(=O)(=O)N/N=C(\c2ccccc2)C2CC2)cc1,315.11617,[M+H]+,30.0,test,Cc1ccc(S(=O)(=O)N/N=C(\c2ccccc2)C2CC2)cc1 +523688,Cc1ccc(S(=O)(=O)N/N=C(\c2ccccc2)C2CC2)cc1,315.11617,[M+H]+,60.0,test,Cc1ccc(S(=O)(=O)N/N=C(\c2ccccc2)C2CC2)cc1 +523689,Cc1ccc(S(=O)(=O)N/N=C(\c2ccccc2)C2CC2)cc1,315.11617,[M+H]+,20.0,test,Cc1ccc(S(=O)(=O)N/N=C(\c2ccccc2)C2CC2)cc1 +523690,NS(=O)(=O)c1ccc(CCNCC#Cc2ccccc2)cc1,315.11617,[M+H]+,20.0,test,NS(=O)(=O)c1ccc(CCNCC#Cc2ccccc2)cc1 +523691,NS(=O)(=O)c1ccc(CCNCC#Cc2ccccc2)cc1,315.11617,[M+H]+,20.0,test,NS(=O)(=O)c1ccc(CCNCC#Cc2ccccc2)cc1 +523692,NS(=O)(=O)c1ccc(CCNCC#Cc2ccccc2)cc1,315.11617,[M+H]+,30.0,test,NS(=O)(=O)c1ccc(CCNCC#Cc2ccccc2)cc1 +523693,NS(=O)(=O)c1ccc(CCNCC#Cc2ccccc2)cc1,315.11617,[M+H]+,60.0,test,NS(=O)(=O)c1ccc(CCNCC#Cc2ccccc2)cc1 +523694,NS(=O)(=O)c1ccc(CCNCC#Cc2ccccc2)cc1,315.11617,[M+H]+,15.0,test,NS(=O)(=O)c1ccc(CCNCC#Cc2ccccc2)cc1 +523695,NS(=O)(=O)c1ccc(CCNCC#Cc2ccccc2)cc1,315.11617,[M+H]+,20.0,test,NS(=O)(=O)c1ccc(CCNCC#Cc2ccccc2)cc1 +523696,NS(=O)(=O)c1ccc(CCNCC#Cc2ccccc2)cc1,315.11617,[M+H]+,60.0,test,NS(=O)(=O)c1ccc(CCNCC#Cc2ccccc2)cc1 +523697,NS(=O)(=O)c1ccc(CCNCC#Cc2ccccc2)cc1,315.11617,[M+H]+,20.0,test,NS(=O)(=O)c1ccc(CCNCC#Cc2ccccc2)cc1 +523698,O=C(Nc1ccccc1C(=O)N1CCCCC1)c1cccs1,315.11617,[M+H]+,20.0,test,O=C(Nc1ccccc1C(=O)N1CCCCC1)c1cccs1 +523699,O=C(Nc1ccccc1C(=O)N1CCCCC1)c1cccs1,315.11617,[M+H]+,20.0,test,O=C(Nc1ccccc1C(=O)N1CCCCC1)c1cccs1 +523700,O=C(Nc1ccccc1C(=O)N1CCCCC1)c1cccs1,315.11617,[M+H]+,60.0,test,O=C(Nc1ccccc1C(=O)N1CCCCC1)c1cccs1 +523701,O=C(Nc1ccccc1C(=O)N1CCCCC1)c1cccs1,315.11617,[M+H]+,15.0,test,O=C(Nc1ccccc1C(=O)N1CCCCC1)c1cccs1 +523702,O=C(Nc1ccccc1C(=O)N1CCCCC1)c1cccs1,315.11617,[M+H]+,20.0,test,O=C(Nc1ccccc1C(=O)N1CCCCC1)c1cccs1 +523703,O=C(c1ccsc1)N1C2CCC1CC(Oc1cccnc1)C2,315.11617,[M+H]+,20.0,test,O=C(c1ccsc1)N1C2CCC1CC(Oc1cccnc1)C2 +523704,O=C(c1ccsc1)N1C2CCC1CC(Oc1cccnc1)C2,315.11617,[M+H]+,20.0,test,O=C(c1ccsc1)N1C2CCC1CC(Oc1cccnc1)C2 +523705,O=C(c1ccsc1)N1C2CCC1CC(Oc1cccnc1)C2,315.11617,[M+H]+,30.0,test,O=C(c1ccsc1)N1C2CCC1CC(Oc1cccnc1)C2 +523706,O=C(c1ccsc1)N1C2CCC1CC(Oc1cccnc1)C2,315.11617,[M+H]+,60.0,test,O=C(c1ccsc1)N1C2CCC1CC(Oc1cccnc1)C2 +523707,O=C(c1ccsc1)N1C2CCC1CC(Oc1cccnc1)C2,315.11617,[M+H]+,20.0,test,O=C(c1ccsc1)N1C2CCC1CC(Oc1cccnc1)C2 +523708,O=C(c1ccsc1)N1C2CCC1CC(Oc1cccnc1)C2,315.11617,[M+H]+,30.0,test,O=C(c1ccsc1)N1C2CCC1CC(Oc1cccnc1)C2 +523709,O=C(c1ccsc1)N1C2CCC1CC(Oc1cccnc1)C2,315.11617,[M+H]+,60.0,test,O=C(c1ccsc1)N1C2CCC1CC(Oc1cccnc1)C2 +523710,O=C(c1ccsc1)N1C2CCC1CC(Oc1cccnc1)C2,315.11617,[M+H]+,20.0,test,O=C(c1ccsc1)N1C2CCC1CC(Oc1cccnc1)C2 +523711,O=C(Cc1ccc(NC(=O)C2CC2)cc1)NCc1cccs1,315.11617,[M+H]+,20.0,test,O=C(Cc1ccc(NC(=O)C2CC2)cc1)NCc1cccs1 +523712,O=C(Cc1ccc(NC(=O)C2CC2)cc1)NCc1cccs1,315.11617,[M+H]+,20.0,test,O=C(Cc1ccc(NC(=O)C2CC2)cc1)NCc1cccs1 +523713,O=C(Cc1ccc(NC(=O)C2CC2)cc1)NCc1cccs1,315.11617,[M+H]+,60.0,test,O=C(Cc1ccc(NC(=O)C2CC2)cc1)NCc1cccs1 +523714,O=C(Cc1ccc(NC(=O)C2CC2)cc1)NCc1cccs1,315.11617,[M+H]+,15.0,test,O=C(Cc1ccc(NC(=O)C2CC2)cc1)NCc1cccs1 +523715,O=C(Cc1ccc(NC(=O)C2CC2)cc1)NCc1cccs1,315.11617,[M+H]+,20.0,test,O=C(Cc1ccc(NC(=O)C2CC2)cc1)NCc1cccs1 +523716,CC(=O)c1sc(NC(=O)c2ccc3c(c2)CCCC3)nc1C,315.11617,[M+H]+,20.0,test,CC(=O)c1sc(NC(=O)c2ccc3c(c2)CCCC3)nc1C +523717,CC(=O)c1sc(NC(=O)c2ccc3c(c2)CCCC3)nc1C,315.11617,[M+H]+,20.0,test,CC(=O)c1sc(NC(=O)c2ccc3c(c2)CCCC3)nc1C +523718,CC(=O)c1sc(NC(=O)c2ccc3c(c2)CCCC3)nc1C,315.11617,[M+H]+,60.0,test,CC(=O)c1sc(NC(=O)c2ccc3c(c2)CCCC3)nc1C +523719,CC(=O)c1sc(NC(=O)c2ccc3c(c2)CCCC3)nc1C,315.11617,[M+H]+,30.0,test,CC(=O)c1sc(NC(=O)c2ccc3c(c2)CCCC3)nc1C +523720,CC(=O)c1sc(NC(=O)c2ccc3c(c2)CCCC3)nc1C,315.11617,[M+H]+,20.0,test,CC(=O)c1sc(NC(=O)c2ccc3c(c2)CCCC3)nc1C +523721,CCCN1C(=O)CCc2cc(NC(=O)c3cccs3)ccc21,315.11617,[M+H]+,20.0,test,CCCN1C(=O)CCc2cc(NC(=O)c3cccs3)ccc21 +523722,CCCN1C(=O)CCc2cc(NC(=O)c3cccs3)ccc21,315.11617,[M+H]+,20.0,test,CCCN1C(=O)CCc2cc(NC(=O)c3cccs3)ccc21 +523723,CCCN1C(=O)CCc2cc(NC(=O)c3cccs3)ccc21,315.11617,[M+H]+,45.0,test,CCCN1C(=O)CCc2cc(NC(=O)c3cccs3)ccc21 +523724,CCCN1C(=O)CCc2cc(NC(=O)c3cccs3)ccc21,315.11617,[M+H]+,60.0,test,CCCN1C(=O)CCc2cc(NC(=O)c3cccs3)ccc21 +523725,CCCN1C(=O)CCc2cc(NC(=O)c3cccs3)ccc21,315.11617,[M+H]+,20.0,test,CCCN1C(=O)CCc2cc(NC(=O)c3cccs3)ccc21 +523726,COC(=O)CSc1nc(-c2ccccc2)nc2c1CCCC2,315.11617,[M+H]+,20.0,test,COC(=O)CSc1nc(-c2ccccc2)nc2c1CCCC2 +523727,COC(=O)CSc1nc(-c2ccccc2)nc2c1CCCC2,315.11617,[M+H]+,20.0,test,COC(=O)CSc1nc(-c2ccccc2)nc2c1CCCC2 +523728,COC(=O)CSc1nc(-c2ccccc2)nc2c1CCCC2,315.11617,[M+H]+,60.0,test,COC(=O)CSc1nc(-c2ccccc2)nc2c1CCCC2 +523729,COC(=O)CSc1nc(-c2ccccc2)nc2c1CCCC2,315.11617,[M+H]+,20.0,test,COC(=O)CSc1nc(-c2ccccc2)nc2c1CCCC2 +523730,COC(=O)CSc1nc(-c2ccccc2)nc2c1CCCC2,315.11617,[M+H]+,60.0,test,COC(=O)CSc1nc(-c2ccccc2)nc2c1CCCC2 +523731,Cc1ccc(C)c(CSC2=NCCN2C(=O)c2ccco2)c1,315.11617,[M+H]+,20.0,test,Cc1ccc(C)c(CSC2=NCCN2C(=O)c2ccco2)c1 +523732,Cc1ccc(C)c(CSC2=NCCN2C(=O)c2ccco2)c1,315.11617,[M+H]+,20.0,test,Cc1ccc(C)c(CSC2=NCCN2C(=O)c2ccco2)c1 +523733,Cc1ccc(C)c(CSC2=NCCN2C(=O)c2ccco2)c1,315.11617,[M+H]+,60.0,test,Cc1ccc(C)c(CSC2=NCCN2C(=O)c2ccco2)c1 +523734,Cc1ccc(C)c(CSC2=NCCN2C(=O)c2ccco2)c1,315.11617,[M+H]+,30.0,test,Cc1ccc(C)c(CSC2=NCCN2C(=O)c2ccco2)c1 +523735,Cc1ccc(C)c(CSC2=NCCN2C(=O)c2ccco2)c1,315.11617,[M+H]+,20.0,test,Cc1ccc(C)c(CSC2=NCCN2C(=O)c2ccco2)c1 +523736,Cc1ccc(C)c(CSC2=NCCN2C(=O)c2ccco2)c1,315.11617,[M+H]+,60.0,test,Cc1ccc(C)c(CSC2=NCCN2C(=O)c2ccco2)c1 +523737,Cc1ccc(C)c(CSC2=NCCN2C(=O)c2ccco2)c1,315.11617,[M+H]+,30.0,test,Cc1ccc(C)c(CSC2=NCCN2C(=O)c2ccco2)c1 +523738,Cc1ccc(C)c(CSC2=NCCN2C(=O)c2ccco2)c1,315.11617,[M+H]+,20.0,test,Cc1ccc(C)c(CSC2=NCCN2C(=O)c2ccco2)c1 +523739,COc1ccc2c(=O)cc(-c3nc(C(C)C)cs3)[nH]c2c1C,315.11617,[M+H]+,20.0,test,COc1ccc2c(=O)cc(-c3nc(C(C)C)cs3)[nH]c2c1C +523740,COc1ccc2c(=O)cc(-c3nc(C(C)C)cs3)[nH]c2c1C,315.11617,[M+H]+,20.0,test,COc1ccc2c(=O)cc(-c3nc(C(C)C)cs3)[nH]c2c1C +523741,COc1ccc2c(=O)cc(-c3nc(C(C)C)cs3)[nH]c2c1C,315.11617,[M+H]+,60.0,test,COc1ccc2c(=O)cc(-c3nc(C(C)C)cs3)[nH]c2c1C +523742,COc1ccc2c(=O)cc(-c3nc(C(C)C)cs3)[nH]c2c1C,315.11617,[M+H]+,20.0,test,COc1ccc2c(=O)cc(-c3nc(C(C)C)cs3)[nH]c2c1C +523743,COc1ccc2c(=O)cc(-c3nc(C(C)C)cs3)[nH]c2c1C,315.11617,[M+H]+,60.0,test,COc1ccc2c(=O)cc(-c3nc(C(C)C)cs3)[nH]c2c1C +523744,Cc1cc(C)cc(N2CCC(NC(=O)c3cccs3)C2=O)c1,315.11617,[M+H]+,20.0,test,Cc1cc(C)cc(N2CCC(NC(=O)c3cccs3)C2=O)c1 +523745,Cc1cc(C)cc(N2CCC(NC(=O)c3cccs3)C2=O)c1,315.11617,[M+H]+,20.0,test,Cc1cc(C)cc(N2CCC(NC(=O)c3cccs3)C2=O)c1 +523746,Cc1cc(C)cc(N2CCC(NC(=O)c3cccs3)C2=O)c1,315.11617,[M+H]+,60.0,test,Cc1cc(C)cc(N2CCC(NC(=O)c3cccs3)C2=O)c1 +523747,Cc1cc(C)cc(N2CCC(NC(=O)c3cccs3)C2=O)c1,315.11617,[M+H]+,30.0,test,Cc1cc(C)cc(N2CCC(NC(=O)c3cccs3)C2=O)c1 +523748,Cc1cc(C)cc(N2CCC(NC(=O)c3cccs3)C2=O)c1,315.11617,[M+H]+,20.0,test,Cc1cc(C)cc(N2CCC(NC(=O)c3cccs3)C2=O)c1 +523749,Cc1cc(C)cc(N2CCC(NC(=O)c3cccs3)C2=O)c1,315.11617,[M+H]+,60.0,test,Cc1cc(C)cc(N2CCC(NC(=O)c3cccs3)C2=O)c1 +523750,Cc1cc(C)cc(N2CCC(NC(=O)c3cccs3)C2=O)c1,315.11617,[M+H]+,30.0,test,Cc1cc(C)cc(N2CCC(NC(=O)c3cccs3)C2=O)c1 +523751,Cc1cc(C)cc(N2CCC(NC(=O)c3cccs3)C2=O)c1,315.11617,[M+H]+,20.0,test,Cc1cc(C)cc(N2CCC(NC(=O)c3cccs3)C2=O)c1 +523752,CCn1c(C(=O)NCc2ccccc2OC)cc2sccc21,315.11617,[M+H]+,20.0,test,CCn1c(C(=O)NCc2ccccc2OC)cc2sccc21 +523753,CCn1c(C(=O)NCc2ccccc2OC)cc2sccc21,315.11617,[M+H]+,20.0,test,CCn1c(C(=O)NCc2ccccc2OC)cc2sccc21 +523754,CCn1c(C(=O)NCc2ccccc2OC)cc2sccc21,315.11617,[M+H]+,60.0,test,CCn1c(C(=O)NCc2ccccc2OC)cc2sccc21 +523755,CCn1c(C(=O)NCc2ccccc2OC)cc2sccc21,315.11617,[M+H]+,15.0,test,CCn1c(C(=O)NCc2ccccc2OC)cc2sccc21 +523756,CCn1c(C(=O)NCc2ccccc2OC)cc2sccc21,315.11617,[M+H]+,20.0,test,CCn1c(C(=O)NCc2ccccc2OC)cc2sccc21 +523757,CCn1c(C(=O)NCc2ccccc2OC)cc2sccc21,315.11617,[M+H]+,60.0,test,CCn1c(C(=O)NCc2ccccc2OC)cc2sccc21 +523758,CCn1c(C(=O)NCc2ccccc2OC)cc2sccc21,315.11617,[M+H]+,20.0,test,CCn1c(C(=O)NCc2ccccc2OC)cc2sccc21 +523759,CCn1c(C(=O)NCc2ccccc2OC)cc2sccc21,315.11617,[M+H]+,15.0,test,CCn1c(C(=O)NCc2ccccc2OC)cc2sccc21 +523760,CC(Cc1cc2ccccc2o1)NC(=O)NCc1cccs1,315.11617,[M+H]+,15.0,test,CC(Cc1cc2ccccc2o1)NC(=O)NCc1cccs1 +523761,CC(Cc1cc2ccccc2o1)NC(=O)NCc1cccs1,315.11617,[M+H]+,15.0,test,CC(Cc1cc2ccccc2o1)NC(=O)NCc1cccs1 +523762,CC(Cc1cc2ccccc2o1)NC(=O)NCc1cccs1,315.11617,[M+H]+,20.0,test,CC(Cc1cc2ccccc2o1)NC(=O)NCc1cccs1 +523763,CC(Cc1cc2ccccc2o1)NC(=O)NCc1cccs1,315.11617,[M+H]+,60.0,test,CC(Cc1cc2ccccc2o1)NC(=O)NCc1cccs1 +523764,CC(Cc1cc2ccccc2o1)NC(=O)NCc1cccs1,315.11617,[M+H]+,15.0,test,CC(Cc1cc2ccccc2o1)NC(=O)NCc1cccs1 +523765,Cc1csc(C(=O)NCC(O)c2cn(C)c3ccccc23)c1,297.10562,[M+H-H2O]+,20.0,test,Cc1csc(C(=O)NCC(O)c2cn(C)c3ccccc23)c1 +523766,Cc1csc(C(=O)NCC(O)c2cn(C)c3ccccc23)c1,297.10562,[M+H-H2O]+,20.0,test,Cc1csc(C(=O)NCC(O)c2cn(C)c3ccccc23)c1 +523767,Cc1csc(C(=O)NCC(O)c2cn(C)c3ccccc23)c1,297.10562,[M+H-H2O]+,60.0,test,Cc1csc(C(=O)NCC(O)c2cn(C)c3ccccc23)c1 +523768,Cc1csc(C(=O)NCC(O)c2cn(C)c3ccccc23)c1,297.10562,[M+H-H2O]+,30.0,test,Cc1csc(C(=O)NCC(O)c2cn(C)c3ccccc23)c1 +523769,Cc1csc(C(=O)NCC(O)c2cn(C)c3ccccc23)c1,297.10562,[M+H-H2O]+,20.0,test,Cc1csc(C(=O)NCC(O)c2cn(C)c3ccccc23)c1 +523770,Cc1csc(C(=O)NCC(O)c2cn(C)c3ccccc23)c1,297.10562,[M+H-H2O]+,60.0,test,Cc1csc(C(=O)NCC(O)c2cn(C)c3ccccc23)c1 +523771,Cc1csc(C(=O)NCC(O)c2cn(C)c3ccccc23)c1,297.10562,[M+H-H2O]+,30.0,test,Cc1csc(C(=O)NCC(O)c2cn(C)c3ccccc23)c1 +523772,Cc1csc(C(=O)NCC(O)c2cn(C)c3ccccc23)c1,297.10562,[M+H-H2O]+,20.0,test,Cc1csc(C(=O)NCC(O)c2cn(C)c3ccccc23)c1 +523773,Cc1csc(C(=O)NCC(O)c2cn(C)c3ccccc23)c1,315.11617,[M+H]+,20.0,test,Cc1csc(C(=O)NCC(O)c2cn(C)c3ccccc23)c1 +523774,Cc1csc(C(=O)NCC(O)c2cn(C)c3ccccc23)c1,315.11617,[M+H]+,20.0,test,Cc1csc(C(=O)NCC(O)c2cn(C)c3ccccc23)c1 +523775,Cc1csc(C(=O)NCC(O)c2cn(C)c3ccccc23)c1,315.11617,[M+H]+,60.0,test,Cc1csc(C(=O)NCC(O)c2cn(C)c3ccccc23)c1 +523776,Cc1csc(C(=O)NCC(O)c2cn(C)c3ccccc23)c1,315.11617,[M+H]+,20.0,test,Cc1csc(C(=O)NCC(O)c2cn(C)c3ccccc23)c1 +523777,Cc1csc(C(=O)NCC(O)c2cn(C)c3ccccc23)c1,315.11617,[M+H]+,60.0,test,Cc1csc(C(=O)NCC(O)c2cn(C)c3ccccc23)c1 +523778,O=C(c1cccs1)N1CCN(C(=O)C2CC2c2cccs2)CC1,347.08825,[M+H]+,20.0,test,O=C(c1cccs1)N1CCN(C(=O)C2CC2c2cccs2)CC1 +523779,O=C(c1cccs1)N1CCN(C(=O)C2CC2c2cccs2)CC1,347.08825,[M+H]+,20.0,test,O=C(c1cccs1)N1CCN(C(=O)C2CC2c2cccs2)CC1 +523780,O=C(c1cccs1)N1CCN(C(=O)C2CC2c2cccs2)CC1,347.08825,[M+H]+,60.0,test,O=C(c1cccs1)N1CCN(C(=O)C2CC2c2cccs2)CC1 +523781,O=C(c1cccs1)N1CCN(C(=O)C2CC2c2cccs2)CC1,347.08825,[M+H]+,30.0,test,O=C(c1cccs1)N1CCN(C(=O)C2CC2c2cccs2)CC1 +523782,O=C(c1cccs1)N1CCN(C(=O)C2CC2c2cccs2)CC1,347.08825,[M+H]+,20.0,test,O=C(c1cccs1)N1CCN(C(=O)C2CC2c2cccs2)CC1 +523783,Cc1cc(C)c(S(=O)(=O)Nc2nc3c(C)cccc3s2)c(C)c1,345.07369,[M-H]-,20.0,test,Cc1cc(C)c(S(=O)(=O)Nc2nc3c(C)cccc3s2)c(C)c1 +523784,Cc1cc(C)c(S(=O)(=O)Nc2nc3c(C)cccc3s2)c(C)c1,345.07369,[M-H]-,20.0,test,Cc1cc(C)c(S(=O)(=O)Nc2nc3c(C)cccc3s2)c(C)c1 +523785,Cc1cc(C)c(S(=O)(=O)Nc2nc3c(C)cccc3s2)c(C)c1,345.07369,[M-H]-,45.0,test,Cc1cc(C)c(S(=O)(=O)Nc2nc3c(C)cccc3s2)c(C)c1 +523786,Cc1cc(C)c(S(=O)(=O)Nc2nc3c(C)cccc3s2)c(C)c1,345.07369,[M-H]-,60.0,test,Cc1cc(C)c(S(=O)(=O)Nc2nc3c(C)cccc3s2)c(C)c1 +523787,Cc1cc(C)c(S(=O)(=O)Nc2nc3c(C)cccc3s2)c(C)c1,345.07369,[M-H]-,20.0,test,Cc1cc(C)c(S(=O)(=O)Nc2nc3c(C)cccc3s2)c(C)c1 +523788,Cc1cc(C)c(S(=O)(=O)Nc2nc3c(C)cccc3s2)c(C)c1,345.07369,[M-H]-,45.0,test,Cc1cc(C)c(S(=O)(=O)Nc2nc3c(C)cccc3s2)c(C)c1 +523789,Cc1cc(C)c(S(=O)(=O)Nc2nc3c(C)cccc3s2)c(C)c1,345.07369,[M-H]-,20.0,test,Cc1cc(C)c(S(=O)(=O)Nc2nc3c(C)cccc3s2)c(C)c1 +523790,Cc1cc(C)c(S(=O)(=O)Nc2nc3c(C)cccc3s2)c(C)c1,345.07369,[M-H]-,60.0,test,Cc1cc(C)c(S(=O)(=O)Nc2nc3c(C)cccc3s2)c(C)c1 +523791,COC(=O)c1c(NC(=S)NCc2ccccc2)sc2c1CCC2,345.07369,[M-H]-,20.0,test,COC(=O)c1c(NC(=S)NCc2ccccc2)sc2c1CCC2 +523792,COC(=O)c1c(NC(=S)NCc2ccccc2)sc2c1CCC2,345.07369,[M-H]-,20.0,test,COC(=O)c1c(NC(=S)NCc2ccccc2)sc2c1CCC2 +523793,COC(=O)c1c(NC(=S)NCc2ccccc2)sc2c1CCC2,345.07369,[M-H]-,30.0,test,COC(=O)c1c(NC(=S)NCc2ccccc2)sc2c1CCC2 +523794,COC(=O)c1c(NC(=S)NCc2ccccc2)sc2c1CCC2,345.07369,[M-H]-,60.0,test,COC(=O)c1c(NC(=S)NCc2ccccc2)sc2c1CCC2 +523795,COC(=O)c1c(NC(=S)NCc2ccccc2)sc2c1CCC2,345.07369,[M-H]-,20.0,test,COC(=O)c1c(NC(=S)NCc2ccccc2)sc2c1CCC2 +523796,Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccc3ncsc3c2)c1C,345.07369,[M-H]-,20.0,test,Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccc3ncsc3c2)c1C +523797,Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccc3ncsc3c2)c1C,345.07369,[M-H]-,20.0,test,Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccc3ncsc3c2)c1C +523798,Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccc3ncsc3c2)c1C,345.07369,[M-H]-,45.0,test,Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccc3ncsc3c2)c1C +523799,Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccc3ncsc3c2)c1C,345.07369,[M-H]-,60.0,test,Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccc3ncsc3c2)c1C +523800,Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccc3ncsc3c2)c1C,345.07369,[M-H]-,20.0,test,Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccc3ncsc3c2)c1C +523801,Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccc3ncsc3c2)c1C,345.07369,[M-H]-,45.0,test,Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccc3ncsc3c2)c1C +523802,Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccc3ncsc3c2)c1C,345.07369,[M-H]-,60.0,test,Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccc3ncsc3c2)c1C +523803,Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccc3ncsc3c2)c1C,345.07369,[M-H]-,20.0,test,Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccc3ncsc3c2)c1C +523804,CCCN(Cc1ccsc1)S(=O)(=O)c1cccc2cccnc12,347.08825,[M+H]+,20.0,test,CCCN(Cc1ccsc1)S(=O)(=O)c1cccc2cccnc12 +523805,CCCN(Cc1ccsc1)S(=O)(=O)c1cccc2cccnc12,347.08825,[M+H]+,20.0,test,CCCN(Cc1ccsc1)S(=O)(=O)c1cccc2cccnc12 +523806,CCCN(Cc1ccsc1)S(=O)(=O)c1cccc2cccnc12,347.08825,[M+H]+,60.0,test,CCCN(Cc1ccsc1)S(=O)(=O)c1cccc2cccnc12 +523807,CCCN(Cc1ccsc1)S(=O)(=O)c1cccc2cccnc12,347.08825,[M+H]+,30.0,test,CCCN(Cc1ccsc1)S(=O)(=O)c1cccc2cccnc12 +523808,CCCN(Cc1ccsc1)S(=O)(=O)c1cccc2cccnc12,347.08825,[M+H]+,20.0,test,CCCN(Cc1ccsc1)S(=O)(=O)c1cccc2cccnc12 +523809,CCCN(Cc1ccsc1)S(=O)(=O)c1cccc2cccnc12,347.08825,[M+H]+,60.0,test,CCCN(Cc1ccsc1)S(=O)(=O)c1cccc2cccnc12 +523810,CCCN(Cc1ccsc1)S(=O)(=O)c1cccc2cccnc12,347.08825,[M+H]+,30.0,test,CCCN(Cc1ccsc1)S(=O)(=O)c1cccc2cccnc12 +523811,CCCN(Cc1ccsc1)S(=O)(=O)c1cccc2cccnc12,347.08825,[M+H]+,20.0,test,CCCN(Cc1ccsc1)S(=O)(=O)c1cccc2cccnc12 +523812,Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccc3ncsc3c2)c1C,347.08825,[M+H]+,20.0,test,Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccc3ncsc3c2)c1C +523813,Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccc3ncsc3c2)c1C,347.08825,[M+H]+,20.0,test,Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccc3ncsc3c2)c1C +523814,Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccc3ncsc3c2)c1C,347.08825,[M+H]+,45.0,test,Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccc3ncsc3c2)c1C +523815,Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccc3ncsc3c2)c1C,347.08825,[M+H]+,60.0,test,Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccc3ncsc3c2)c1C +523816,Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccc3ncsc3c2)c1C,347.08825,[M+H]+,20.0,test,Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccc3ncsc3c2)c1C +523817,Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccc3ncsc3c2)c1C,347.08825,[M+H]+,60.0,test,Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccc3ncsc3c2)c1C +523818,Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccc3ncsc3c2)c1C,347.08825,[M+H]+,45.0,test,Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccc3ncsc3c2)c1C +523819,Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccc3ncsc3c2)c1C,347.08825,[M+H]+,20.0,test,Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccc3ncsc3c2)c1C +523820,COC(=O)c1c(NC(=S)NCc2ccccc2)sc2c1CCC2,347.08825,[M+H]+,20.0,test,COC(=O)c1c(NC(=S)NCc2ccccc2)sc2c1CCC2 +523821,COC(=O)c1c(NC(=S)NCc2ccccc2)sc2c1CCC2,347.08825,[M+H]+,20.0,test,COC(=O)c1c(NC(=S)NCc2ccccc2)sc2c1CCC2 +523822,COC(=O)c1c(NC(=S)NCc2ccccc2)sc2c1CCC2,347.08825,[M+H]+,45.0,test,COC(=O)c1c(NC(=S)NCc2ccccc2)sc2c1CCC2 +523823,COC(=O)c1c(NC(=S)NCc2ccccc2)sc2c1CCC2,347.08825,[M+H]+,60.0,test,COC(=O)c1c(NC(=S)NCc2ccccc2)sc2c1CCC2 +523824,COC(=O)c1c(NC(=S)NCc2ccccc2)sc2c1CCC2,347.08825,[M+H]+,20.0,test,COC(=O)c1c(NC(=S)NCc2ccccc2)sc2c1CCC2 +523825,COC(=O)c1c(NC(=S)NCc2ccccc2)sc2c1CCC2,347.08825,[M+H]+,20.0,test,COC(=O)c1c(NC(=S)NCc2ccccc2)sc2c1CCC2 +523826,COC(=O)c1c(NC(=S)NCc2ccccc2)sc2c1CCC2,347.08825,[M+H]+,60.0,test,COC(=O)c1c(NC(=S)NCc2ccccc2)sc2c1CCC2 +523827,Cc1cc(C)c(S(=O)(=O)Nc2nc3c(C)cccc3s2)c(C)c1,347.08825,[M+H]+,20.0,test,Cc1cc(C)c(S(=O)(=O)Nc2nc3c(C)cccc3s2)c(C)c1 +523828,Cc1cc(C)c(S(=O)(=O)Nc2nc3c(C)cccc3s2)c(C)c1,347.08825,[M+H]+,20.0,test,Cc1cc(C)c(S(=O)(=O)Nc2nc3c(C)cccc3s2)c(C)c1 +523829,Cc1cc(C)c(S(=O)(=O)Nc2nc3c(C)cccc3s2)c(C)c1,347.08825,[M+H]+,60.0,test,Cc1cc(C)c(S(=O)(=O)Nc2nc3c(C)cccc3s2)c(C)c1 +523830,Cc1cc(C)c(S(=O)(=O)Nc2nc3c(C)cccc3s2)c(C)c1,347.08825,[M+H]+,30.0,test,Cc1cc(C)c(S(=O)(=O)Nc2nc3c(C)cccc3s2)c(C)c1 +523831,Cc1cc(C)c(S(=O)(=O)Nc2nc3c(C)cccc3s2)c(C)c1,347.08825,[M+H]+,20.0,test,Cc1cc(C)c(S(=O)(=O)Nc2nc3c(C)cccc3s2)c(C)c1 +523832,Cc1cc(C)c(S(=O)(=O)Nc2nc3c(C)cccc3s2)c(C)c1,347.08825,[M+H]+,60.0,test,Cc1cc(C)c(S(=O)(=O)Nc2nc3c(C)cccc3s2)c(C)c1 +523833,Cc1cc(C)c(S(=O)(=O)Nc2nc3c(C)cccc3s2)c(C)c1,347.08825,[M+H]+,30.0,test,Cc1cc(C)c(S(=O)(=O)Nc2nc3c(C)cccc3s2)c(C)c1 +523834,Cc1cc(C)c(S(=O)(=O)Nc2nc3c(C)cccc3s2)c(C)c1,347.08825,[M+H]+,20.0,test,Cc1cc(C)c(S(=O)(=O)Nc2nc3c(C)cccc3s2)c(C)c1 +523835,O=C(/C=C/c1cc(O)c(O)cc1)OC1C(O)C=C(C(=O)O)OC1C(O)CO,381.08272,[M-H]-,20.0,test,O=C(/C=C/c1ccc(O)c(O)c1)OC1C(O)C=C(C(=O)O)OC1C(O)CO +523836,O=C(/C=C/c1cc(O)c(O)cc1)OC1C(O)C=C(C(=O)O)OC1C(O)CO,381.08272,[M-H]-,20.0,test,O=C(/C=C/c1ccc(O)c(O)c1)OC1C(O)C=C(C(=O)O)OC1C(O)CO +523837,O=C(/C=C/c1cc(O)c(O)cc1)OC1C(O)C=C(C(=O)O)OC1C(O)CO,381.08272,[M-H]-,60.0,test,O=C(/C=C/c1ccc(O)c(O)c1)OC1C(O)C=C(C(=O)O)OC1C(O)CO +523838,O=C(/C=C/c1cc(O)c(O)cc1)OC1C(O)C=C(C(=O)O)OC1C(O)CO,381.08272,[M-H]-,15.0,test,O=C(/C=C/c1ccc(O)c(O)c1)OC1C(O)C=C(C(=O)O)OC1C(O)CO +523839,O=C(/C=C/c1cc(O)c(O)cc1)OC1C(O)C=C(C(=O)O)OC1C(O)CO,381.08272,[M-H]-,20.0,test,O=C(/C=C/c1ccc(O)c(O)c1)OC1C(O)C=C(C(=O)O)OC1C(O)CO +523840,O=C(O)c1cc(O)c2cccc(O)c2c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,381.08272,[M-H]-,20.0,test,O=C(O)c1cc(O)c2cccc(O)c2c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +523841,O=C(O)c1cc(O)c2cccc(O)c2c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,381.08272,[M-H]-,20.0,test,O=C(O)c1cc(O)c2cccc(O)c2c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +523842,O=C(O)c1cc(O)c2cccc(O)c2c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,381.08272,[M-H]-,60.0,test,O=C(O)c1cc(O)c2cccc(O)c2c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +523843,O=C(O)c1cc(O)c2cccc(O)c2c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,381.08272,[M-H]-,30.0,test,O=C(O)c1cc(O)c2cccc(O)c2c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +523844,O=C(O)c1cc(O)c2cccc(O)c2c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,381.08272,[M-H]-,20.0,test,O=C(O)c1cc(O)c2cccc(O)c2c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +523845,O=C(/C=C/c1cc(O)c(O)cc1)OC1C(O)C=C(C(=O)O)OC1C(O)CO,400.12382,[M+NH4]+,20.0,test,O=C(/C=C/c1ccc(O)c(O)c1)OC1C(O)C=C(C(=O)O)OC1C(O)CO +523846,O=C(/C=C/c1cc(O)c(O)cc1)OC1C(O)C=C(C(=O)O)OC1C(O)CO,400.12382,[M+NH4]+,20.0,test,O=C(/C=C/c1ccc(O)c(O)c1)OC1C(O)C=C(C(=O)O)OC1C(O)CO +523847,O=C(/C=C/c1cc(O)c(O)cc1)OC1C(O)C=C(C(=O)O)OC1C(O)CO,400.12382,[M+NH4]+,60.0,test,O=C(/C=C/c1ccc(O)c(O)c1)OC1C(O)C=C(C(=O)O)OC1C(O)CO +523848,O=C(/C=C/c1cc(O)c(O)cc1)OC1C(O)C=C(C(=O)O)OC1C(O)CO,400.12382,[M+NH4]+,15.0,test,O=C(/C=C/c1ccc(O)c(O)c1)OC1C(O)C=C(C(=O)O)OC1C(O)CO +523849,O=C(/C=C/c1cc(O)c(O)cc1)OC1C(O)C=C(C(=O)O)OC1C(O)CO,400.12382,[M+NH4]+,20.0,test,O=C(/C=C/c1ccc(O)c(O)c1)OC1C(O)C=C(C(=O)O)OC1C(O)CO +523850,Clc1ccc(N2CCN(c3ccnc(C4CC4)n3)CC2)cc1,315.1371,[M+H]+,20.0,test,Clc1ccc(N2CCN(c3ccnc(C4CC4)n3)CC2)cc1 +523851,Clc1ccc(N2CCN(c3ccnc(C4CC4)n3)CC2)cc1,315.1371,[M+H]+,20.0,test,Clc1ccc(N2CCN(c3ccnc(C4CC4)n3)CC2)cc1 +523852,Clc1ccc(N2CCN(c3ccnc(C4CC4)n3)CC2)cc1,315.1371,[M+H]+,60.0,test,Clc1ccc(N2CCN(c3ccnc(C4CC4)n3)CC2)cc1 +523853,Clc1ccc(N2CCN(c3ccnc(C4CC4)n3)CC2)cc1,315.1371,[M+H]+,20.0,test,Clc1ccc(N2CCN(c3ccnc(C4CC4)n3)CC2)cc1 +523854,Clc1ccc(N2CCN(c3ccnc(C4CC4)n3)CC2)cc1,315.1371,[M+H]+,60.0,test,Clc1ccc(N2CCN(c3ccnc(C4CC4)n3)CC2)cc1 +523855,Clc1cccc(N2CCN(c3ncnc4c3CCC4)CC2)c1,315.1371,[M+H]+,20.0,test,Clc1cccc(N2CCN(c3ncnc4c3CCC4)CC2)c1 +523856,Clc1cccc(N2CCN(c3ncnc4c3CCC4)CC2)c1,315.1371,[M+H]+,20.0,test,Clc1cccc(N2CCN(c3ncnc4c3CCC4)CC2)c1 +523857,Clc1cccc(N2CCN(c3ncnc4c3CCC4)CC2)c1,315.1371,[M+H]+,60.0,test,Clc1cccc(N2CCN(c3ncnc4c3CCC4)CC2)c1 +523858,Clc1cccc(N2CCN(c3ncnc4c3CCC4)CC2)c1,315.1371,[M+H]+,20.0,test,Clc1cccc(N2CCN(c3ncnc4c3CCC4)CC2)c1 +523859,Clc1cccc(N2CCN(c3ncnc4c3CCC4)CC2)c1,315.1371,[M+H]+,60.0,test,Clc1cccc(N2CCN(c3ncnc4c3CCC4)CC2)c1 +523860,Clc1cccc(N2CCN(c3ncnc4c3CCC4)CC2)c1,315.1371,[M+H]+,20.0,test,Clc1cccc(N2CCN(c3ncnc4c3CCC4)CC2)c1 +523861,Clc1ccccc1N1CCN(c2cc(C3CC3)ncn2)CC1,315.1371,[M+H]+,20.0,test,Clc1ccccc1N1CCN(c2cc(C3CC3)ncn2)CC1 +523862,Clc1ccccc1N1CCN(c2cc(C3CC3)ncn2)CC1,315.1371,[M+H]+,20.0,test,Clc1ccccc1N1CCN(c2cc(C3CC3)ncn2)CC1 +523863,Clc1ccccc1N1CCN(c2cc(C3CC3)ncn2)CC1,315.1371,[M+H]+,60.0,test,Clc1ccccc1N1CCN(c2cc(C3CC3)ncn2)CC1 +523864,Clc1ccccc1N1CCN(c2cc(C3CC3)ncn2)CC1,315.1371,[M+H]+,20.0,test,Clc1ccccc1N1CCN(c2cc(C3CC3)ncn2)CC1 +523865,Clc1ccccc1N1CCN(c2cc(C3CC3)ncn2)CC1,315.1371,[M+H]+,60.0,test,Clc1ccccc1N1CCN(c2cc(C3CC3)ncn2)CC1 +523866,Clc1ccccc1N1CCN(c2cc(C3CC3)ncn2)CC1,315.1371,[M+H]+,20.0,test,Clc1ccccc1N1CCN(c2cc(C3CC3)ncn2)CC1 +523867,CCn1ncc(Cl)c1C(=O)Nc1ccc(C(=O)N2CCOCC2)cc1,361.10729,[M-H]-,20.0,test,CCn1ncc(Cl)c1C(=O)Nc1ccc(C(=O)N2CCOCC2)cc1 +523868,CCn1ncc(Cl)c1C(=O)Nc1ccc(C(=O)N2CCOCC2)cc1,361.10729,[M-H]-,20.0,test,CCn1ncc(Cl)c1C(=O)Nc1ccc(C(=O)N2CCOCC2)cc1 +523869,CCn1ncc(Cl)c1C(=O)Nc1ccc(C(=O)N2CCOCC2)cc1,361.10729,[M-H]-,45.0,test,CCn1ncc(Cl)c1C(=O)Nc1ccc(C(=O)N2CCOCC2)cc1 +523870,CCn1ncc(Cl)c1C(=O)Nc1ccc(C(=O)N2CCOCC2)cc1,361.10729,[M-H]-,60.0,test,CCn1ncc(Cl)c1C(=O)Nc1ccc(C(=O)N2CCOCC2)cc1 +523871,CCn1ncc(Cl)c1C(=O)Nc1ccc(C(=O)N2CCOCC2)cc1,361.10729,[M-H]-,20.0,test,CCn1ncc(Cl)c1C(=O)Nc1ccc(C(=O)N2CCOCC2)cc1 +523872,CCn1ncc(Cl)c1C(=O)Nc1ccc(C(=O)N2CCOCC2)cc1,363.12184,[M+H]+,20.0,test,CCn1ncc(Cl)c1C(=O)Nc1ccc(C(=O)N2CCOCC2)cc1 +523873,CCn1ncc(Cl)c1C(=O)Nc1ccc(C(=O)N2CCOCC2)cc1,363.12184,[M+H]+,20.0,test,CCn1ncc(Cl)c1C(=O)Nc1ccc(C(=O)N2CCOCC2)cc1 +523874,CCn1ncc(Cl)c1C(=O)Nc1ccc(C(=O)N2CCOCC2)cc1,363.12184,[M+H]+,60.0,test,CCn1ncc(Cl)c1C(=O)Nc1ccc(C(=O)N2CCOCC2)cc1 +523875,CCn1ncc(Cl)c1C(=O)Nc1ccc(C(=O)N2CCOCC2)cc1,363.12184,[M+H]+,30.0,test,CCn1ncc(Cl)c1C(=O)Nc1ccc(C(=O)N2CCOCC2)cc1 +523876,CCn1ncc(Cl)c1C(=O)Nc1ccc(C(=O)N2CCOCC2)cc1,363.12184,[M+H]+,20.0,test,CCn1ncc(Cl)c1C(=O)Nc1ccc(C(=O)N2CCOCC2)cc1 +523877,CCn1ncc(Cl)c1C(=O)Nc1ccc(C(=O)N2CCOCC2)cc1,363.12184,[M+H]+,60.0,test,CCn1ncc(Cl)c1C(=O)Nc1ccc(C(=O)N2CCOCC2)cc1 +523878,CCn1ncc(Cl)c1C(=O)Nc1ccc(C(=O)N2CCOCC2)cc1,363.12184,[M+H]+,30.0,test,CCn1ncc(Cl)c1C(=O)Nc1ccc(C(=O)N2CCOCC2)cc1 +523879,CCn1ncc(Cl)c1C(=O)Nc1ccc(C(=O)N2CCOCC2)cc1,363.12184,[M+H]+,20.0,test,CCn1ncc(Cl)c1C(=O)Nc1ccc(C(=O)N2CCOCC2)cc1 +523880,CCn1nc2CCN(C(=O)NC(C)c3c(F)cncc3F)Cc2cc1=O,362.14341,[M-H]-,20.0,test,CCn1nc2c(cc1=O)CN(C(=O)NC(C)c1c(F)cncc1F)CC2 +523881,CCn1nc2CCN(C(=O)NC(C)c3c(F)cncc3F)Cc2cc1=O,362.14341,[M-H]-,20.0,test,CCn1nc2c(cc1=O)CN(C(=O)NC(C)c1c(F)cncc1F)CC2 +523882,CCn1nc2CCN(C(=O)NC(C)c3c(F)cncc3F)Cc2cc1=O,362.14341,[M-H]-,60.0,test,CCn1nc2c(cc1=O)CN(C(=O)NC(C)c1c(F)cncc1F)CC2 +523883,CCn1nc2CCN(C(=O)NC(C)c3c(F)cncc3F)Cc2cc1=O,362.14341,[M-H]-,15.0,test,CCn1nc2c(cc1=O)CN(C(=O)NC(C)c1c(F)cncc1F)CC2 +523884,CCn1nc2CCN(C(=O)NC(C)c3c(F)cncc3F)Cc2cc1=O,362.14341,[M-H]-,20.0,test,CCn1nc2c(cc1=O)CN(C(=O)NC(C)c1c(F)cncc1F)CC2 +523885,CCn1nc2CCN(C(=O)NC(C)c3c(F)cncc3F)Cc2cc1=O,362.14341,[M-H]-,60.0,test,CCn1nc2c(cc1=O)CN(C(=O)NC(C)c1c(F)cncc1F)CC2 +523886,CCn1nc2CCN(C(=O)NC(C)c3c(F)cncc3F)Cc2cc1=O,362.14341,[M-H]-,15.0,test,CCn1nc2c(cc1=O)CN(C(=O)NC(C)c1c(F)cncc1F)CC2 +523887,CCn1nc2CCN(C(=O)NC(C)c3c(F)cncc3F)Cc2cc1=O,362.14341,[M-H]-,20.0,test,CCn1nc2c(cc1=O)CN(C(=O)NC(C)c1c(F)cncc1F)CC2 +523888,CCn1nc2CCN(C(=O)NC(C)c3c(F)cncc3F)Cc2cc1=O,408.14888,[M+FA]-,20.0,test,CCn1nc2c(cc1=O)CN(C(=O)NC(C)c1c(F)cncc1F)CC2 +523889,CCn1nc2CCN(C(=O)NC(C)c3c(F)cncc3F)Cc2cc1=O,408.14888,[M+FA]-,20.0,test,CCn1nc2c(cc1=O)CN(C(=O)NC(C)c1c(F)cncc1F)CC2 +523890,CCn1nc2CCN(C(=O)NC(C)c3c(F)cncc3F)Cc2cc1=O,408.14888,[M+FA]-,15.0,test,CCn1nc2c(cc1=O)CN(C(=O)NC(C)c1c(F)cncc1F)CC2 +523891,CCn1nc2CCN(C(=O)NC(C)c3c(F)cncc3F)Cc2cc1=O,408.14888,[M+FA]-,20.0,test,CCn1nc2c(cc1=O)CN(C(=O)NC(C)c1c(F)cncc1F)CC2 +523892,CCn1nc2CCN(C(=O)NC(C)c3c(F)cncc3F)Cc2cc1=O,408.14888,[M+FA]-,20.0,test,CCn1nc2c(cc1=O)CN(C(=O)NC(C)c1c(F)cncc1F)CC2 +523893,CCn1nc2CCN(C(=O)NC(C)c3c(F)cncc3F)Cc2cc1=O,364.15796,[M+H]+,20.0,test,CCn1nc2c(cc1=O)CN(C(=O)NC(C)c1c(F)cncc1F)CC2 +523894,CCn1nc2CCN(C(=O)NC(C)c3c(F)cncc3F)Cc2cc1=O,364.15796,[M+H]+,20.0,test,CCn1nc2c(cc1=O)CN(C(=O)NC(C)c1c(F)cncc1F)CC2 +523895,CCn1nc2CCN(C(=O)NC(C)c3c(F)cncc3F)Cc2cc1=O,364.15796,[M+H]+,30.0,test,CCn1nc2c(cc1=O)CN(C(=O)NC(C)c1c(F)cncc1F)CC2 +523896,CCn1nc2CCN(C(=O)NC(C)c3c(F)cncc3F)Cc2cc1=O,364.15796,[M+H]+,60.0,test,CCn1nc2c(cc1=O)CN(C(=O)NC(C)c1c(F)cncc1F)CC2 +523897,CCn1nc2CCN(C(=O)NC(C)c3c(F)cncc3F)Cc2cc1=O,364.15796,[M+H]+,20.0,test,CCn1nc2c(cc1=O)CN(C(=O)NC(C)c1c(F)cncc1F)CC2 +523898,CCn1nc2CCN(C(=O)NC(C)c3c(F)cncc3F)Cc2cc1=O,364.15796,[M+H]+,45.0,test,CCn1nc2c(cc1=O)CN(C(=O)NC(C)c1c(F)cncc1F)CC2 +523899,CCn1nc2CCN(C(=O)NC(C)c3c(F)cncc3F)Cc2cc1=O,364.15796,[M+H]+,60.0,test,CCn1nc2c(cc1=O)CN(C(=O)NC(C)c1c(F)cncc1F)CC2 +523900,CCn1nc2CCN(C(=O)NC(C)c3c(F)cncc3F)Cc2cc1=O,364.15796,[M+H]+,20.0,test,CCn1nc2c(cc1=O)CN(C(=O)NC(C)c1c(F)cncc1F)CC2 +523901,COc1cc(N2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)nc(OC)n1,433.11519,[M+H]+,20.0,test,COc1cc(N2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)nc(OC)n1 +523902,COc1cc(N2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)nc(OC)n1,433.11519,[M+H]+,20.0,test,COc1cc(N2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)nc(OC)n1 +523903,COc1cc(N2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)nc(OC)n1,433.11519,[M+H]+,60.0,test,COc1cc(N2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)nc(OC)n1 +523904,COc1cc(N2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)nc(OC)n1,433.11519,[M+H]+,20.0,test,COc1cc(N2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)nc(OC)n1 +523905,COc1cc(N2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)nc(OC)n1,433.11519,[M+H]+,60.0,test,COc1cc(N2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)nc(OC)n1 +523906,COc1cc(CNC(=O)c2ncc(F)cc2C)cc(OC)c1OC,335.14016,[M+H]+,20.0,test,COc1cc(CNC(=O)c2ncc(F)cc2C)cc(OC)c1OC +523907,COc1cc(CNC(=O)c2ncc(F)cc2C)cc(OC)c1OC,335.14016,[M+H]+,20.0,test,COc1cc(CNC(=O)c2ncc(F)cc2C)cc(OC)c1OC +523908,COc1cc(CNC(=O)c2ncc(F)cc2C)cc(OC)c1OC,335.14016,[M+H]+,60.0,test,COc1cc(CNC(=O)c2ncc(F)cc2C)cc(OC)c1OC +523909,COc1cc(CNC(=O)c2ncc(F)cc2C)cc(OC)c1OC,335.14016,[M+H]+,30.0,test,COc1cc(CNC(=O)c2ncc(F)cc2C)cc(OC)c1OC +523910,COc1cc(CNC(=O)c2ncc(F)cc2C)cc(OC)c1OC,335.14016,[M+H]+,20.0,test,COc1cc(CNC(=O)c2ncc(F)cc2C)cc(OC)c1OC +523911,Cc1c(NS(=O)(=O)c2c(C)cc(F)cc2)cc(N2CCCS2(=O)=O)cc1,397.06975,[M-H]-,20.0,test,Cc1ccc(N2CCCS2(=O)=O)cc1NS(=O)(=O)c1ccc(F)cc1C +523912,Cc1c(NS(=O)(=O)c2c(C)cc(F)cc2)cc(N2CCCS2(=O)=O)cc1,397.06975,[M-H]-,20.0,test,Cc1ccc(N2CCCS2(=O)=O)cc1NS(=O)(=O)c1ccc(F)cc1C +523913,Cc1c(NS(=O)(=O)c2c(C)cc(F)cc2)cc(N2CCCS2(=O)=O)cc1,397.06975,[M-H]-,60.0,test,Cc1ccc(N2CCCS2(=O)=O)cc1NS(=O)(=O)c1ccc(F)cc1C +523914,Cc1c(NS(=O)(=O)c2c(C)cc(F)cc2)cc(N2CCCS2(=O)=O)cc1,397.06975,[M-H]-,20.0,test,Cc1ccc(N2CCCS2(=O)=O)cc1NS(=O)(=O)c1ccc(F)cc1C +523915,Cc1c(NS(=O)(=O)c2c(C)cc(F)cc2)cc(N2CCCS2(=O)=O)cc1,397.06975,[M-H]-,45.0,test,Cc1ccc(N2CCCS2(=O)=O)cc1NS(=O)(=O)c1ccc(F)cc1C +523916,Cc1c(NS(=O)(=O)c2c(C)cc(F)cc2)cc(N2CCCS2(=O)=O)cc1,397.06975,[M-H]-,60.0,test,Cc1ccc(N2CCCS2(=O)=O)cc1NS(=O)(=O)c1ccc(F)cc1C +523917,Cc1c(NS(=O)(=O)c2c(C)cc(F)cc2)cc(N2CCCS2(=O)=O)cc1,397.06975,[M-H]-,20.0,test,Cc1ccc(N2CCCS2(=O)=O)cc1NS(=O)(=O)c1ccc(F)cc1C +523918,Cc1c(NS(=O)(=O)c2c(C)cc(F)cc2)cc(N2CCCS2(=O)=O)cc1,397.06975,[M-H]-,45.0,test,Cc1ccc(N2CCCS2(=O)=O)cc1NS(=O)(=O)c1ccc(F)cc1C +523919,CC1=C(C(=O)OC2CCCC2)C(c2cccc(I)c2)NC(=O)N1,425.03676,[M-H]-,20.0,test,CC1=C(C(=O)OC2CCCC2)C(c2cccc(I)c2)NC(=O)N1 +523920,CC1=C(C(=O)OC2CCCC2)C(c2cccc(I)c2)NC(=O)N1,425.03676,[M-H]-,20.0,test,CC1=C(C(=O)OC2CCCC2)C(c2cccc(I)c2)NC(=O)N1 +523921,CC1=C(C(=O)OC2CCCC2)C(c2cccc(I)c2)NC(=O)N1,425.03676,[M-H]-,60.0,test,CC1=C(C(=O)OC2CCCC2)C(c2cccc(I)c2)NC(=O)N1 +523922,CC1=C(C(=O)OC2CCCC2)C(c2cccc(I)c2)NC(=O)N1,425.03676,[M-H]-,30.0,test,CC1=C(C(=O)OC2CCCC2)C(c2cccc(I)c2)NC(=O)N1 +523923,CC1=C(C(=O)OC2CCCC2)C(c2cccc(I)c2)NC(=O)N1,425.03676,[M-H]-,20.0,test,CC1=C(C(=O)OC2CCCC2)C(c2cccc(I)c2)NC(=O)N1 +523924,CC1=C(C(=O)OC2CCCC2)C(c2cccc(I)c2)NC(=O)N1,427.05132,[M+H]+,20.0,test,CC1=C(C(=O)OC2CCCC2)C(c2cccc(I)c2)NC(=O)N1 +523925,CC1=C(C(=O)OC2CCCC2)C(c2cccc(I)c2)NC(=O)N1,427.05132,[M+H]+,20.0,test,CC1=C(C(=O)OC2CCCC2)C(c2cccc(I)c2)NC(=O)N1 +523926,CC1=C(C(=O)OC2CCCC2)C(c2cccc(I)c2)NC(=O)N1,427.05132,[M+H]+,60.0,test,CC1=C(C(=O)OC2CCCC2)C(c2cccc(I)c2)NC(=O)N1 +523927,CC1=C(C(=O)OC2CCCC2)C(c2cccc(I)c2)NC(=O)N1,427.05132,[M+H]+,30.0,test,CC1=C(C(=O)OC2CCCC2)C(c2cccc(I)c2)NC(=O)N1 +523928,CC1=C(C(=O)OC2CCCC2)C(c2cccc(I)c2)NC(=O)N1,427.05132,[M+H]+,20.0,test,CC1=C(C(=O)OC2CCCC2)C(c2cccc(I)c2)NC(=O)N1 +523929,CC1=C(C(=O)OC2CCCC2)C(c2cccc(I)c2)NC(=O)N1,427.05132,[M+H]+,60.0,test,CC1=C(C(=O)OC2CCCC2)C(c2cccc(I)c2)NC(=O)N1 +523930,CC1=C(C(=O)OC2CCCC2)C(c2cccc(I)c2)NC(=O)N1,427.05132,[M+H]+,30.0,test,CC1=C(C(=O)OC2CCCC2)C(c2cccc(I)c2)NC(=O)N1 +523931,CC1=C(C(=O)OC2CCCC2)C(c2cccc(I)c2)NC(=O)N1,427.05132,[M+H]+,20.0,test,CC1=C(C(=O)OC2CCCC2)C(c2cccc(I)c2)NC(=O)N1 +523932,Cc1cc2c(cc1)[n+](C)c(-c1ccc(N(C)C)cc1)s2,283.12635,[M]+,20.0,test,Cc1ccc2c(c1)sc(-c1ccc(N(C)C)cc1)[n+]2C +523933,Cc1cc2c(cc1)[n+](C)c(-c1ccc(N(C)C)cc1)s2,283.12635,[M]+,20.0,test,Cc1ccc2c(c1)sc(-c1ccc(N(C)C)cc1)[n+]2C +523934,Cc1cc2c(cc1)[n+](C)c(-c1ccc(N(C)C)cc1)s2,283.12635,[M]+,60.0,test,Cc1ccc2c(c1)sc(-c1ccc(N(C)C)cc1)[n+]2C +523935,Cc1cc2c(cc1)[n+](C)c(-c1ccc(N(C)C)cc1)s2,283.12635,[M]+,20.0,test,Cc1ccc2c(c1)sc(-c1ccc(N(C)C)cc1)[n+]2C +523936,Cc1cc2c(cc1)[n+](C)c(-c1ccc(N(C)C)cc1)s2,283.12635,[M]+,60.0,test,Cc1ccc2c(c1)sc(-c1ccc(N(C)C)cc1)[n+]2C +523937,Cc1cc2c(cc1)[n+](C)c(-c1ccc(N(C)C)cc1)s2,283.12635,[M]+,20.0,test,Cc1ccc2c(c1)sc(-c1ccc(N(C)C)cc1)[n+]2C +523938,CC(CNC(=O)c1cc2c(cc1)[nH]c(=O)n2C)Cc1cccs1,328.11252,[M-H]-,20.0,test,CC(CNC(=O)c1ccc2[nH]c(=O)n(C)c2c1)Cc1cccs1 +523939,CC(CNC(=O)c1cc2c(cc1)[nH]c(=O)n2C)Cc1cccs1,328.11252,[M-H]-,20.0,test,CC(CNC(=O)c1ccc2[nH]c(=O)n(C)c2c1)Cc1cccs1 +523940,CC(CNC(=O)c1cc2c(cc1)[nH]c(=O)n2C)Cc1cccs1,328.11252,[M-H]-,60.0,test,CC(CNC(=O)c1ccc2[nH]c(=O)n(C)c2c1)Cc1cccs1 +523941,CC(CNC(=O)c1cc2c(cc1)[nH]c(=O)n2C)Cc1cccs1,328.11252,[M-H]-,20.0,test,CC(CNC(=O)c1ccc2[nH]c(=O)n(C)c2c1)Cc1cccs1 +523942,CC(CNC(=O)c1cc2c(cc1)[nH]c(=O)n2C)Cc1cccs1,328.11252,[M-H]-,45.0,test,CC(CNC(=O)c1ccc2[nH]c(=O)n(C)c2c1)Cc1cccs1 +523943,CC(CNC(=O)c1cc2c(cc1)[nH]c(=O)n2C)Cc1cccs1,328.11252,[M-H]-,60.0,test,CC(CNC(=O)c1ccc2[nH]c(=O)n(C)c2c1)Cc1cccs1 +523944,CC(CNC(=O)c1cc2c(cc1)[nH]c(=O)n2C)Cc1cccs1,328.11252,[M-H]-,20.0,test,CC(CNC(=O)c1ccc2[nH]c(=O)n(C)c2c1)Cc1cccs1 +523945,CC(CNC(=O)c1cc2c(cc1)[nH]c(=O)n2C)Cc1cccs1,328.11252,[M-H]-,45.0,test,CC(CNC(=O)c1ccc2[nH]c(=O)n(C)c2c1)Cc1cccs1 +523946,CC(CNC(=O)c1cc2c(cc1)[nH]c(=O)n2C)Cc1cccs1,330.12707,[M+H]+,20.0,test,CC(CNC(=O)c1ccc2[nH]c(=O)n(C)c2c1)Cc1cccs1 +523947,CC(CNC(=O)c1cc2c(cc1)[nH]c(=O)n2C)Cc1cccs1,330.12707,[M+H]+,20.0,test,CC(CNC(=O)c1ccc2[nH]c(=O)n(C)c2c1)Cc1cccs1 +523948,CC(CNC(=O)c1cc2c(cc1)[nH]c(=O)n2C)Cc1cccs1,330.12707,[M+H]+,60.0,test,CC(CNC(=O)c1ccc2[nH]c(=O)n(C)c2c1)Cc1cccs1 +523949,CC(CNC(=O)c1cc2c(cc1)[nH]c(=O)n2C)Cc1cccs1,330.12707,[M+H]+,30.0,test,CC(CNC(=O)c1ccc2[nH]c(=O)n(C)c2c1)Cc1cccs1 +523950,CC(CNC(=O)c1cc2c(cc1)[nH]c(=O)n2C)Cc1cccs1,330.12707,[M+H]+,20.0,test,CC(CNC(=O)c1ccc2[nH]c(=O)n(C)c2c1)Cc1cccs1 +523951,Cc1cn2c(=O)cc(CNC(CO)c3ccccc3C)nc2s1,330.12707,[M+H]+,20.0,test,Cc1cn2c(=O)cc(CNC(CO)c3ccccc3C)nc2s1 +523952,Cc1cn2c(=O)cc(CNC(CO)c3ccccc3C)nc2s1,330.12707,[M+H]+,20.0,test,Cc1cn2c(=O)cc(CNC(CO)c3ccccc3C)nc2s1 +523953,Cc1cn2c(=O)cc(CNC(CO)c3ccccc3C)nc2s1,330.12707,[M+H]+,60.0,test,Cc1cn2c(=O)cc(CNC(CO)c3ccccc3C)nc2s1 +523954,Cc1cn2c(=O)cc(CNC(CO)c3ccccc3C)nc2s1,330.12707,[M+H]+,30.0,test,Cc1cn2c(=O)cc(CNC(CO)c3ccccc3C)nc2s1 +523955,Cc1cn2c(=O)cc(CNC(CO)c3ccccc3C)nc2s1,330.12707,[M+H]+,20.0,test,Cc1cn2c(=O)cc(CNC(CO)c3ccccc3C)nc2s1 +523956,Cc1cn2c(=O)cc(CNC(CO)c3ccccc3C)nc2s1,330.12707,[M+H]+,60.0,test,Cc1cn2c(=O)cc(CNC(CO)c3ccccc3C)nc2s1 +523957,Cc1cn2c(=O)cc(CNC(CO)c3ccccc3C)nc2s1,330.12707,[M+H]+,30.0,test,Cc1cn2c(=O)cc(CNC(CO)c3ccccc3C)nc2s1 +523958,Cc1cn2c(=O)cc(CNC(CO)c3ccccc3C)nc2s1,330.12707,[M+H]+,20.0,test,Cc1cn2c(=O)cc(CNC(CO)c3ccccc3C)nc2s1 +523959,COc1cc2c(cc1)nc(SCc1ncc(C)c(OC)c1C)[nH]2,328.11252,[M-H]-,20.0,test,COc1ccc2nc(SCc3ncc(C)c(OC)c3C)[nH]c2c1 +523960,COc1cc2c(cc1)nc(SCc1ncc(C)c(OC)c1C)[nH]2,328.11252,[M-H]-,20.0,test,COc1ccc2nc(SCc3ncc(C)c(OC)c3C)[nH]c2c1 +523961,COc1cc2c(cc1)nc(SCc1ncc(C)c(OC)c1C)[nH]2,328.11252,[M-H]-,60.0,test,COc1ccc2nc(SCc3ncc(C)c(OC)c3C)[nH]c2c1 +523962,COc1cc2c(cc1)nc(SCc1ncc(C)c(OC)c1C)[nH]2,328.11252,[M-H]-,30.0,test,COc1ccc2nc(SCc3ncc(C)c(OC)c3C)[nH]c2c1 +523963,COc1cc2c(cc1)nc(SCc1ncc(C)c(OC)c1C)[nH]2,328.11252,[M-H]-,20.0,test,COc1ccc2nc(SCc3ncc(C)c(OC)c3C)[nH]c2c1 +523964,COc1cc2c(cc1)nc(SCc1ncc(C)c(OC)c1C)[nH]2,330.12707,[M+H]+,20.0,test,COc1ccc2nc(SCc3ncc(C)c(OC)c3C)[nH]c2c1 +523965,COc1cc2c(cc1)nc(SCc1ncc(C)c(OC)c1C)[nH]2,330.12707,[M+H]+,20.0,test,COc1ccc2nc(SCc3ncc(C)c(OC)c3C)[nH]c2c1 +523966,COc1cc2c(cc1)nc(SCc1ncc(C)c(OC)c1C)[nH]2,330.12707,[M+H]+,60.0,test,COc1ccc2nc(SCc3ncc(C)c(OC)c3C)[nH]c2c1 +523967,COc1cc2c(cc1)nc(SCc1ncc(C)c(OC)c1C)[nH]2,330.12707,[M+H]+,30.0,test,COc1ccc2nc(SCc3ncc(C)c(OC)c3C)[nH]c2c1 +523968,COc1cc2c(cc1)nc(SCc1ncc(C)c(OC)c1C)[nH]2,330.12707,[M+H]+,20.0,test,COc1ccc2nc(SCc3ncc(C)c(OC)c3C)[nH]c2c1 +523969,COc1cc2c(cc1)nc(SCc1ncc(C)c(OC)c1C)[nH]2,330.12707,[M+H]+,20.0,test,COc1ccc2nc(SCc3ncc(C)c(OC)c3C)[nH]c2c1 +523970,Cc1ccc(NC(=O)CCC(=O)N/N=C/c2cccs2)cc1C,328.11252,[M-H]-,20.0,test,Cc1ccc(NC(=O)CCC(=O)N/N=C/c2cccs2)cc1C +523971,Cc1ccc(NC(=O)CCC(=O)N/N=C/c2cccs2)cc1C,328.11252,[M-H]-,20.0,test,Cc1ccc(NC(=O)CCC(=O)N/N=C/c2cccs2)cc1C +523972,Cc1ccc(NC(=O)CCC(=O)N/N=C/c2cccs2)cc1C,328.11252,[M-H]-,60.0,test,Cc1ccc(NC(=O)CCC(=O)N/N=C/c2cccs2)cc1C +523973,Cc1ccc(NC(=O)CCC(=O)N/N=C/c2cccs2)cc1C,328.11252,[M-H]-,15.0,test,Cc1ccc(NC(=O)CCC(=O)N/N=C/c2cccs2)cc1C +523974,Cc1ccc(NC(=O)CCC(=O)N/N=C/c2cccs2)cc1C,328.11252,[M-H]-,20.0,test,Cc1ccc(NC(=O)CCC(=O)N/N=C/c2cccs2)cc1C +523975,Cc1ccc(NC(=O)CCC(=O)N/N=C/c2cccs2)cc1C,328.11252,[M-H]-,15.0,test,Cc1ccc(NC(=O)CCC(=O)N/N=C/c2cccs2)cc1C +523976,Cc1ccc(NC(=O)CCC(=O)N/N=C/c2cccs2)cc1C,328.11252,[M-H]-,20.0,test,Cc1ccc(NC(=O)CCC(=O)N/N=C/c2cccs2)cc1C +523977,Cc1ccc(NC(=O)CCC(=O)N/N=C/c2cccs2)cc1C,328.11252,[M-H]-,60.0,test,Cc1ccc(NC(=O)CCC(=O)N/N=C/c2cccs2)cc1C +523978,Cc1ccc(NC(=O)CCC(=O)N/N=C/c2cccs2)cc1C,364.0892,[M+Cl]-,20.0,test,Cc1ccc(NC(=O)CCC(=O)N/N=C/c2cccs2)cc1C +523979,Cc1ccc(NC(=O)CCC(=O)N/N=C/c2cccs2)cc1C,364.0892,[M+Cl]-,20.0,test,Cc1ccc(NC(=O)CCC(=O)N/N=C/c2cccs2)cc1C +523980,Cc1ccc(NC(=O)CCC(=O)N/N=C/c2cccs2)cc1C,364.0892,[M+Cl]-,60.0,test,Cc1ccc(NC(=O)CCC(=O)N/N=C/c2cccs2)cc1C +523981,Cc1ccc(NC(=O)CCC(=O)N/N=C/c2cccs2)cc1C,364.0892,[M+Cl]-,15.0,test,Cc1ccc(NC(=O)CCC(=O)N/N=C/c2cccs2)cc1C +523982,Cc1ccc(NC(=O)CCC(=O)N/N=C/c2cccs2)cc1C,364.0892,[M+Cl]-,20.0,test,Cc1ccc(NC(=O)CCC(=O)N/N=C/c2cccs2)cc1C +523983,Cc1ccc(NC(=O)CCC(=O)N/N=C/c2cccs2)cc1C,374.118,[M+FA]-,20.0,test,Cc1ccc(NC(=O)CCC(=O)N/N=C/c2cccs2)cc1C +523984,Cc1ccc(NC(=O)CCC(=O)N/N=C/c2cccs2)cc1C,374.118,[M+FA]-,20.0,test,Cc1ccc(NC(=O)CCC(=O)N/N=C/c2cccs2)cc1C +523985,Cc1ccc(NC(=O)CCC(=O)N/N=C/c2cccs2)cc1C,374.118,[M+FA]-,60.0,test,Cc1ccc(NC(=O)CCC(=O)N/N=C/c2cccs2)cc1C +523986,Cc1ccc(NC(=O)CCC(=O)N/N=C/c2cccs2)cc1C,374.118,[M+FA]-,15.0,test,Cc1ccc(NC(=O)CCC(=O)N/N=C/c2cccs2)cc1C +523987,Cc1ccc(NC(=O)CCC(=O)N/N=C/c2cccs2)cc1C,374.118,[M+FA]-,20.0,test,Cc1ccc(NC(=O)CCC(=O)N/N=C/c2cccs2)cc1C +523988,CC(=O)N1CCc2ccc(NC(=O)NCc3cccs3)cc2C1,328.11252,[M-H]-,20.0,test,CC(=O)N1CCc2ccc(NC(=O)NCc3cccs3)cc2C1 +523989,CC(=O)N1CCc2ccc(NC(=O)NCc3cccs3)cc2C1,328.11252,[M-H]-,20.0,test,CC(=O)N1CCc2ccc(NC(=O)NCc3cccs3)cc2C1 +523990,CC(=O)N1CCc2ccc(NC(=O)NCc3cccs3)cc2C1,328.11252,[M-H]-,60.0,test,CC(=O)N1CCc2ccc(NC(=O)NCc3cccs3)cc2C1 +523991,CC(=O)N1CCc2ccc(NC(=O)NCc3cccs3)cc2C1,328.11252,[M-H]-,30.0,test,CC(=O)N1CCc2ccc(NC(=O)NCc3cccs3)cc2C1 +523992,CC(=O)N1CCc2ccc(NC(=O)NCc3cccs3)cc2C1,328.11252,[M-H]-,20.0,test,CC(=O)N1CCc2ccc(NC(=O)NCc3cccs3)cc2C1 +523993,CC(=O)N1CCc2ccc(NC(=O)NCc3cccs3)cc2C1,328.11252,[M-H]-,20.0,test,CC(=O)N1CCc2ccc(NC(=O)NCc3cccs3)cc2C1 +523994,CC(=O)N1CCc2ccc(NC(=O)NCc3cccs3)cc2C1,328.11252,[M-H]-,60.0,test,CC(=O)N1CCc2ccc(NC(=O)NCc3cccs3)cc2C1 +523995,CC(=O)N1CCc2ccc(NC(=O)NCc3cccs3)cc2C1,374.118,[M+FA]-,20.0,test,CC(=O)N1CCc2ccc(NC(=O)NCc3cccs3)cc2C1 +523996,CC(=O)N1CCc2ccc(NC(=O)NCc3cccs3)cc2C1,374.118,[M+FA]-,20.0,test,CC(=O)N1CCc2ccc(NC(=O)NCc3cccs3)cc2C1 +523997,CC(=O)N1CCc2ccc(NC(=O)NCc3cccs3)cc2C1,374.118,[M+FA]-,60.0,test,CC(=O)N1CCc2ccc(NC(=O)NCc3cccs3)cc2C1 +523998,CC(=O)N1CCc2ccc(NC(=O)NCc3cccs3)cc2C1,374.118,[M+FA]-,15.0,test,CC(=O)N1CCc2ccc(NC(=O)NCc3cccs3)cc2C1 +523999,CC(=O)N1CCc2ccc(NC(=O)NCc3cccs3)cc2C1,374.118,[M+FA]-,20.0,test,CC(=O)N1CCc2ccc(NC(=O)NCc3cccs3)cc2C1 +524000,CC(=O)N1CCc2ccc(NC(=O)NCc3cccs3)cc2C1,374.118,[M+FA]-,20.0,test,CC(=O)N1CCc2ccc(NC(=O)NCc3cccs3)cc2C1 +524001,CC(=O)N1CCc2ccc(NC(=O)NCc3cccs3)cc2C1,374.118,[M+FA]-,60.0,test,CC(=O)N1CCc2ccc(NC(=O)NCc3cccs3)cc2C1 +524002,CC(=O)N1CCc2ccc(NC(=O)NCc3cccs3)cc2C1,374.118,[M+FA]-,15.0,test,CC(=O)N1CCc2ccc(NC(=O)NCc3cccs3)cc2C1 +524003,O=C(NCCc1ccncc1)c1ccc(OC2CCSC2)nc1,328.11252,[M-H]-,20.0,test,O=C(NCCc1ccncc1)c1ccc(OC2CCSC2)nc1 +524004,O=C(NCCc1ccncc1)c1ccc(OC2CCSC2)nc1,328.11252,[M-H]-,20.0,test,O=C(NCCc1ccncc1)c1ccc(OC2CCSC2)nc1 +524005,O=C(NCCc1ccncc1)c1ccc(OC2CCSC2)nc1,328.11252,[M-H]-,60.0,test,O=C(NCCc1ccncc1)c1ccc(OC2CCSC2)nc1 +524006,O=C(NCCc1ccncc1)c1ccc(OC2CCSC2)nc1,328.11252,[M-H]-,30.0,test,O=C(NCCc1ccncc1)c1ccc(OC2CCSC2)nc1 +524007,O=C(NCCc1ccncc1)c1ccc(OC2CCSC2)nc1,328.11252,[M-H]-,20.0,test,O=C(NCCc1ccncc1)c1ccc(OC2CCSC2)nc1 +524008,O=C(NCCc1ccncc1)c1ccc(OC2CCSC2)nc1,328.11252,[M-H]-,30.0,test,O=C(NCCc1ccncc1)c1ccc(OC2CCSC2)nc1 +524009,O=C(NCCc1ccncc1)c1ccc(OC2CCSC2)nc1,328.11252,[M-H]-,60.0,test,O=C(NCCc1ccncc1)c1ccc(OC2CCSC2)nc1 +524010,O=C(NCCc1ccncc1)c1ccc(OC2CCSC2)nc1,328.11252,[M-H]-,20.0,test,O=C(NCCc1ccncc1)c1ccc(OC2CCSC2)nc1 +524011,O=C(NCCc1ccncc1)c1ccc(OC2CCSC2)nc1,364.0892,[M+Cl]-,20.0,test,O=C(NCCc1ccncc1)c1ccc(OC2CCSC2)nc1 +524012,O=C(NCCc1ccncc1)c1ccc(OC2CCSC2)nc1,364.0892,[M+Cl]-,20.0,test,O=C(NCCc1ccncc1)c1ccc(OC2CCSC2)nc1 +524013,O=C(NCCc1ccncc1)c1ccc(OC2CCSC2)nc1,364.0892,[M+Cl]-,60.0,test,O=C(NCCc1ccncc1)c1ccc(OC2CCSC2)nc1 +524014,O=C(NCCc1ccncc1)c1ccc(OC2CCSC2)nc1,364.0892,[M+Cl]-,15.0,test,O=C(NCCc1ccncc1)c1ccc(OC2CCSC2)nc1 +524015,O=C(NCCc1ccncc1)c1ccc(OC2CCSC2)nc1,364.0892,[M+Cl]-,20.0,test,O=C(NCCc1ccncc1)c1ccc(OC2CCSC2)nc1 +524016,O=C(NCCc1ccncc1)c1ccc(OC2CCSC2)nc1,374.118,[M+FA]-,20.0,test,O=C(NCCc1ccncc1)c1ccc(OC2CCSC2)nc1 +524017,O=C(NCCc1ccncc1)c1ccc(OC2CCSC2)nc1,374.118,[M+FA]-,20.0,test,O=C(NCCc1ccncc1)c1ccc(OC2CCSC2)nc1 +524018,O=C(NCCc1ccncc1)c1ccc(OC2CCSC2)nc1,374.118,[M+FA]-,60.0,test,O=C(NCCc1ccncc1)c1ccc(OC2CCSC2)nc1 +524019,O=C(NCCc1ccncc1)c1ccc(OC2CCSC2)nc1,374.118,[M+FA]-,15.0,test,O=C(NCCc1ccncc1)c1ccc(OC2CCSC2)nc1 +524020,O=C(NCCc1ccncc1)c1ccc(OC2CCSC2)nc1,374.118,[M+FA]-,20.0,test,O=C(NCCc1ccncc1)c1ccc(OC2CCSC2)nc1 +524021,COCCNC(=O)CCc1csc2nc(-c3ccccc3)cn12,328.11252,[M-H]-,20.0,test,COCCNC(=O)CCc1csc2nc(-c3ccccc3)cn12 +524022,COCCNC(=O)CCc1csc2nc(-c3ccccc3)cn12,328.11252,[M-H]-,20.0,test,COCCNC(=O)CCc1csc2nc(-c3ccccc3)cn12 +524023,COCCNC(=O)CCc1csc2nc(-c3ccccc3)cn12,328.11252,[M-H]-,60.0,test,COCCNC(=O)CCc1csc2nc(-c3ccccc3)cn12 +524024,COCCNC(=O)CCc1csc2nc(-c3ccccc3)cn12,328.11252,[M-H]-,30.0,test,COCCNC(=O)CCc1csc2nc(-c3ccccc3)cn12 +524025,COCCNC(=O)CCc1csc2nc(-c3ccccc3)cn12,328.11252,[M-H]-,20.0,test,COCCNC(=O)CCc1csc2nc(-c3ccccc3)cn12 +524026,COCCNC(=O)CCc1csc2nc(-c3ccccc3)cn12,374.118,[M+FA]-,20.0,test,COCCNC(=O)CCc1csc2nc(-c3ccccc3)cn12 +524027,COCCNC(=O)CCc1csc2nc(-c3ccccc3)cn12,374.118,[M+FA]-,20.0,test,COCCNC(=O)CCc1csc2nc(-c3ccccc3)cn12 +524028,COCCNC(=O)CCc1csc2nc(-c3ccccc3)cn12,374.118,[M+FA]-,60.0,test,COCCNC(=O)CCc1csc2nc(-c3ccccc3)cn12 +524029,COCCNC(=O)CCc1csc2nc(-c3ccccc3)cn12,374.118,[M+FA]-,15.0,test,COCCNC(=O)CCc1csc2nc(-c3ccccc3)cn12 +524030,COCCNC(=O)CCc1csc2nc(-c3ccccc3)cn12,374.118,[M+FA]-,20.0,test,COCCNC(=O)CCc1csc2nc(-c3ccccc3)cn12 +524031,COCCNC(=O)CCc1csc2nc(-c3ccccc3)cn12,374.118,[M+FA]-,20.0,test,COCCNC(=O)CCc1csc2nc(-c3ccccc3)cn12 +524032,COCCNC(=O)CCc1csc2nc(-c3ccccc3)cn12,374.118,[M+FA]-,60.0,test,COCCNC(=O)CCc1csc2nc(-c3ccccc3)cn12 +524033,COCCNC(=O)CCc1csc2nc(-c3ccccc3)cn12,374.118,[M+FA]-,15.0,test,COCCNC(=O)CCc1csc2nc(-c3ccccc3)cn12 +524034,Cc1cccc(OCC(=O)NNC(=S)NCc2ccccc2)c1,328.11252,[M-H]-,20.0,test,Cc1cccc(OCC(=O)NNC(=S)NCc2ccccc2)c1 +524035,Cc1cccc(OCC(=O)NNC(=S)NCc2ccccc2)c1,328.11252,[M-H]-,20.0,test,Cc1cccc(OCC(=O)NNC(=S)NCc2ccccc2)c1 +524036,Cc1cccc(OCC(=O)NNC(=S)NCc2ccccc2)c1,328.11252,[M-H]-,60.0,test,Cc1cccc(OCC(=O)NNC(=S)NCc2ccccc2)c1 +524037,Cc1cccc(OCC(=O)NNC(=S)NCc2ccccc2)c1,328.11252,[M-H]-,30.0,test,Cc1cccc(OCC(=O)NNC(=S)NCc2ccccc2)c1 +524038,Cc1cccc(OCC(=O)NNC(=S)NCc2ccccc2)c1,328.11252,[M-H]-,20.0,test,Cc1cccc(OCC(=O)NNC(=S)NCc2ccccc2)c1 +524039,Cc1cccc(OCC(=O)NNC(=S)NCc2ccccc2)c1,328.11252,[M-H]-,30.0,test,Cc1cccc(OCC(=O)NNC(=S)NCc2ccccc2)c1 +524040,Cc1cccc(OCC(=O)NNC(=S)NCc2ccccc2)c1,328.11252,[M-H]-,20.0,test,Cc1cccc(OCC(=O)NNC(=S)NCc2ccccc2)c1 +524041,Cc1cccc(OCC(=O)NNC(=S)NCc2ccccc2)c1,328.11252,[M-H]-,60.0,test,Cc1cccc(OCC(=O)NNC(=S)NCc2ccccc2)c1 +524042,Cn1cc(C(O)CNC(=O)NCc2cccs2)c2ccccc21,364.0892,[M+Cl]-,20.0,test,Cn1cc(C(O)CNC(=O)NCc2cccs2)c2ccccc21 +524043,Cn1cc(C(O)CNC(=O)NCc2cccs2)c2ccccc21,364.0892,[M+Cl]-,20.0,test,Cn1cc(C(O)CNC(=O)NCc2cccs2)c2ccccc21 +524044,Cn1cc(C(O)CNC(=O)NCc2cccs2)c2ccccc21,364.0892,[M+Cl]-,60.0,test,Cn1cc(C(O)CNC(=O)NCc2cccs2)c2ccccc21 +524045,Cn1cc(C(O)CNC(=O)NCc2cccs2)c2ccccc21,364.0892,[M+Cl]-,15.0,test,Cn1cc(C(O)CNC(=O)NCc2cccs2)c2ccccc21 +524046,Cn1cc(C(O)CNC(=O)NCc2cccs2)c2ccccc21,364.0892,[M+Cl]-,20.0,test,Cn1cc(C(O)CNC(=O)NCc2cccs2)c2ccccc21 +524047,Cn1cc(C(O)CNC(=O)NCc2cccs2)c2ccccc21,374.118,[M+FA]-,20.0,test,Cn1cc(C(O)CNC(=O)NCc2cccs2)c2ccccc21 +524048,Cn1cc(C(O)CNC(=O)NCc2cccs2)c2ccccc21,374.118,[M+FA]-,20.0,test,Cn1cc(C(O)CNC(=O)NCc2cccs2)c2ccccc21 +524049,Cn1cc(C(O)CNC(=O)NCc2cccs2)c2ccccc21,374.118,[M+FA]-,60.0,test,Cn1cc(C(O)CNC(=O)NCc2cccs2)c2ccccc21 +524050,Cn1cc(C(O)CNC(=O)NCc2cccs2)c2ccccc21,374.118,[M+FA]-,15.0,test,Cn1cc(C(O)CNC(=O)NCc2cccs2)c2ccccc21 +524051,Cn1cc(C(O)CNC(=O)NCc2cccs2)c2ccccc21,374.118,[M+FA]-,20.0,test,Cn1cc(C(O)CNC(=O)NCc2cccs2)c2ccccc21 +524052,Cn1cc(C(O)CNC(=O)NCc2cccs2)c2ccccc21,374.118,[M+FA]-,15.0,test,Cn1cc(C(O)CNC(=O)NCc2cccs2)c2ccccc21 +524053,Cn1cc(C(O)CNC(=O)NCc2cccs2)c2ccccc21,374.118,[M+FA]-,20.0,test,Cn1cc(C(O)CNC(=O)NCc2cccs2)c2ccccc21 +524054,Cn1cc(C(O)CNC(=O)NCc2cccs2)c2ccccc21,374.118,[M+FA]-,60.0,test,Cn1cc(C(O)CNC(=O)NCc2cccs2)c2ccccc21 +524055,Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccn3nccc3c2)c1C,328.11252,[M-H]-,20.0,test,Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccn3nccc3c2)c1C +524056,Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccn3nccc3c2)c1C,328.11252,[M-H]-,20.0,test,Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccn3nccc3c2)c1C +524057,Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccn3nccc3c2)c1C,328.11252,[M-H]-,45.0,test,Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccn3nccc3c2)c1C +524058,Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccn3nccc3c2)c1C,328.11252,[M-H]-,60.0,test,Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccn3nccc3c2)c1C +524059,Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccn3nccc3c2)c1C,328.11252,[M-H]-,20.0,test,Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccn3nccc3c2)c1C +524060,Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccn3nccc3c2)c1C,328.11252,[M-H]-,45.0,test,Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccn3nccc3c2)c1C +524061,Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccn3nccc3c2)c1C,328.11252,[M-H]-,60.0,test,Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccn3nccc3c2)c1C +524062,Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccn3nccc3c2)c1C,328.11252,[M-H]-,20.0,test,Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccn3nccc3c2)c1C +524063,Cc1ccc(C)c(OCC(=O)NNC(=S)Nc2ccccc2)c1,328.11252,[M-H]-,20.0,test,Cc1ccc(C)c(OCC(=O)NNC(=S)Nc2ccccc2)c1 +524064,Cc1ccc(C)c(OCC(=O)NNC(=S)Nc2ccccc2)c1,328.11252,[M-H]-,20.0,test,Cc1ccc(C)c(OCC(=O)NNC(=S)Nc2ccccc2)c1 +524065,Cc1ccc(C)c(OCC(=O)NNC(=S)Nc2ccccc2)c1,328.11252,[M-H]-,60.0,test,Cc1ccc(C)c(OCC(=O)NNC(=S)Nc2ccccc2)c1 +524066,Cc1ccc(C)c(OCC(=O)NNC(=S)Nc2ccccc2)c1,328.11252,[M-H]-,30.0,test,Cc1ccc(C)c(OCC(=O)NNC(=S)Nc2ccccc2)c1 +524067,Cc1ccc(C)c(OCC(=O)NNC(=S)Nc2ccccc2)c1,328.11252,[M-H]-,20.0,test,Cc1ccc(C)c(OCC(=O)NNC(=S)Nc2ccccc2)c1 +524068,Cc1ccc(C)c(OCC(=O)NNC(=S)Nc2ccccc2)c1,328.11252,[M-H]-,30.0,test,Cc1ccc(C)c(OCC(=O)NNC(=S)Nc2ccccc2)c1 +524069,Cc1ccc(C)c(OCC(=O)NNC(=S)Nc2ccccc2)c1,328.11252,[M-H]-,60.0,test,Cc1ccc(C)c(OCC(=O)NNC(=S)Nc2ccccc2)c1 +524070,Cc1ccc(C)c(OCC(=O)NNC(=S)Nc2ccccc2)c1,328.11252,[M-H]-,20.0,test,Cc1ccc(C)c(OCC(=O)NNC(=S)Nc2ccccc2)c1 +524071,CCCc1nnc(NC(=O)c2oc3cc(C)c(C)cc3c2C)s1,328.11252,[M-H]-,20.0,test,CCCc1nnc(NC(=O)c2oc3cc(C)c(C)cc3c2C)s1 +524072,CCCc1nnc(NC(=O)c2oc3cc(C)c(C)cc3c2C)s1,328.11252,[M-H]-,20.0,test,CCCc1nnc(NC(=O)c2oc3cc(C)c(C)cc3c2C)s1 +524073,CCCc1nnc(NC(=O)c2oc3cc(C)c(C)cc3c2C)s1,328.11252,[M-H]-,45.0,test,CCCc1nnc(NC(=O)c2oc3cc(C)c(C)cc3c2C)s1 +524074,CCCc1nnc(NC(=O)c2oc3cc(C)c(C)cc3c2C)s1,328.11252,[M-H]-,60.0,test,CCCc1nnc(NC(=O)c2oc3cc(C)c(C)cc3c2C)s1 +524075,CCCc1nnc(NC(=O)c2oc3cc(C)c(C)cc3c2C)s1,328.11252,[M-H]-,20.0,test,CCCc1nnc(NC(=O)c2oc3cc(C)c(C)cc3c2C)s1 +524076,CCC(=O)Nc1ccc(/C(C)=N/NC(=O)c2ccc(C)s2)cc1,328.11252,[M-H]-,20.0,test,CCC(=O)Nc1ccc(/C(C)=N/NC(=O)c2ccc(C)s2)cc1 +524077,CCC(=O)Nc1ccc(/C(C)=N/NC(=O)c2ccc(C)s2)cc1,328.11252,[M-H]-,20.0,test,CCC(=O)Nc1ccc(/C(C)=N/NC(=O)c2ccc(C)s2)cc1 +524078,CCC(=O)Nc1ccc(/C(C)=N/NC(=O)c2ccc(C)s2)cc1,328.11252,[M-H]-,45.0,test,CCC(=O)Nc1ccc(/C(C)=N/NC(=O)c2ccc(C)s2)cc1 +524079,CCC(=O)Nc1ccc(/C(C)=N/NC(=O)c2ccc(C)s2)cc1,328.11252,[M-H]-,60.0,test,CCC(=O)Nc1ccc(/C(C)=N/NC(=O)c2ccc(C)s2)cc1 +524080,CCC(=O)Nc1ccc(/C(C)=N/NC(=O)c2ccc(C)s2)cc1,328.11252,[M-H]-,20.0,test,CCC(=O)Nc1ccc(/C(C)=N/NC(=O)c2ccc(C)s2)cc1 +524081,Cc1ccc(C)c(OCC(=O)NNC(=S)Nc2ccccc2)c1,312.11651,[M+H-H2O]+,20.0,test,Cc1ccc(C)c(OCC(=O)NNC(=S)Nc2ccccc2)c1 +524082,Cc1ccc(C)c(OCC(=O)NNC(=S)Nc2ccccc2)c1,312.11651,[M+H-H2O]+,20.0,test,Cc1ccc(C)c(OCC(=O)NNC(=S)Nc2ccccc2)c1 +524083,Cc1ccc(C)c(OCC(=O)NNC(=S)Nc2ccccc2)c1,312.11651,[M+H-H2O]+,60.0,test,Cc1ccc(C)c(OCC(=O)NNC(=S)Nc2ccccc2)c1 +524084,Cc1ccc(C)c(OCC(=O)NNC(=S)Nc2ccccc2)c1,312.11651,[M+H-H2O]+,30.0,test,Cc1ccc(C)c(OCC(=O)NNC(=S)Nc2ccccc2)c1 +524085,Cc1ccc(C)c(OCC(=O)NNC(=S)Nc2ccccc2)c1,312.11651,[M+H-H2O]+,20.0,test,Cc1ccc(C)c(OCC(=O)NNC(=S)Nc2ccccc2)c1 +524086,Cc1ccc(C)c(OCC(=O)NNC(=S)Nc2ccccc2)c1,330.12707,[M+H]+,20.0,test,Cc1ccc(C)c(OCC(=O)NNC(=S)Nc2ccccc2)c1 +524087,Cc1ccc(C)c(OCC(=O)NNC(=S)Nc2ccccc2)c1,330.12707,[M+H]+,20.0,test,Cc1ccc(C)c(OCC(=O)NNC(=S)Nc2ccccc2)c1 +524088,Cc1ccc(C)c(OCC(=O)NNC(=S)Nc2ccccc2)c1,330.12707,[M+H]+,60.0,test,Cc1ccc(C)c(OCC(=O)NNC(=S)Nc2ccccc2)c1 +524089,Cc1ccc(C)c(OCC(=O)NNC(=S)Nc2ccccc2)c1,330.12707,[M+H]+,15.0,test,Cc1ccc(C)c(OCC(=O)NNC(=S)Nc2ccccc2)c1 +524090,Cc1ccc(C)c(OCC(=O)NNC(=S)Nc2ccccc2)c1,330.12707,[M+H]+,20.0,test,Cc1ccc(C)c(OCC(=O)NNC(=S)Nc2ccccc2)c1 +524091,CC(=O)N1CCc2ccc(NC(=O)NCc3cccs3)cc2C1,330.12707,[M+H]+,20.0,test,CC(=O)N1CCc2ccc(NC(=O)NCc3cccs3)cc2C1 +524092,CC(=O)N1CCc2ccc(NC(=O)NCc3cccs3)cc2C1,330.12707,[M+H]+,20.0,test,CC(=O)N1CCc2ccc(NC(=O)NCc3cccs3)cc2C1 +524093,CC(=O)N1CCc2ccc(NC(=O)NCc3cccs3)cc2C1,330.12707,[M+H]+,60.0,test,CC(=O)N1CCc2ccc(NC(=O)NCc3cccs3)cc2C1 +524094,CC(=O)N1CCc2ccc(NC(=O)NCc3cccs3)cc2C1,330.12707,[M+H]+,15.0,test,CC(=O)N1CCc2ccc(NC(=O)NCc3cccs3)cc2C1 +524095,CC(=O)N1CCc2ccc(NC(=O)NCc3cccs3)cc2C1,330.12707,[M+H]+,20.0,test,CC(=O)N1CCc2ccc(NC(=O)NCc3cccs3)cc2C1 +524096,Cc1csc(C(=O)NCCn2nc(C)c(-c3ccco3)c2C)c1,330.12707,[M+H]+,20.0,test,Cc1csc(C(=O)NCCn2nc(C)c(-c3ccco3)c2C)c1 +524097,Cc1csc(C(=O)NCCn2nc(C)c(-c3ccco3)c2C)c1,330.12707,[M+H]+,20.0,test,Cc1csc(C(=O)NCCn2nc(C)c(-c3ccco3)c2C)c1 +524098,Cc1csc(C(=O)NCCn2nc(C)c(-c3ccco3)c2C)c1,330.12707,[M+H]+,60.0,test,Cc1csc(C(=O)NCCn2nc(C)c(-c3ccco3)c2C)c1 +524099,Cc1csc(C(=O)NCCn2nc(C)c(-c3ccco3)c2C)c1,330.12707,[M+H]+,30.0,test,Cc1csc(C(=O)NCCn2nc(C)c(-c3ccco3)c2C)c1 +524100,Cc1csc(C(=O)NCCn2nc(C)c(-c3ccco3)c2C)c1,330.12707,[M+H]+,20.0,test,Cc1csc(C(=O)NCCn2nc(C)c(-c3ccco3)c2C)c1 +524101,Cc1csc(C(=O)NCCn2nc(C)c(-c3ccco3)c2C)c1,330.12707,[M+H]+,60.0,test,Cc1csc(C(=O)NCCn2nc(C)c(-c3ccco3)c2C)c1 +524102,Cc1csc(C(=O)NCCn2nc(C)c(-c3ccco3)c2C)c1,330.12707,[M+H]+,30.0,test,Cc1csc(C(=O)NCCn2nc(C)c(-c3ccco3)c2C)c1 +524103,Cc1csc(C(=O)NCCn2nc(C)c(-c3ccco3)c2C)c1,330.12707,[M+H]+,20.0,test,Cc1csc(C(=O)NCCn2nc(C)c(-c3ccco3)c2C)c1 +524104,Cc1ccc(NC(=O)CCC(=O)N/N=C/c2cccs2)cc1C,330.12707,[M+H]+,20.0,test,Cc1ccc(NC(=O)CCC(=O)N/N=C/c2cccs2)cc1C +524105,Cc1ccc(NC(=O)CCC(=O)N/N=C/c2cccs2)cc1C,330.12707,[M+H]+,20.0,test,Cc1ccc(NC(=O)CCC(=O)N/N=C/c2cccs2)cc1C +524106,Cc1ccc(NC(=O)CCC(=O)N/N=C/c2cccs2)cc1C,330.12707,[M+H]+,60.0,test,Cc1ccc(NC(=O)CCC(=O)N/N=C/c2cccs2)cc1C +524107,Cc1ccc(NC(=O)CCC(=O)N/N=C/c2cccs2)cc1C,330.12707,[M+H]+,15.0,test,Cc1ccc(NC(=O)CCC(=O)N/N=C/c2cccs2)cc1C +524108,Cc1ccc(NC(=O)CCC(=O)N/N=C/c2cccs2)cc1C,330.12707,[M+H]+,20.0,test,Cc1ccc(NC(=O)CCC(=O)N/N=C/c2cccs2)cc1C +524109,CCCn1cc(SCC(=O)Nc2cc(C)on2)c2ccccc21,330.12707,[M+H]+,20.0,test,CCCn1cc(SCC(=O)Nc2cc(C)on2)c2ccccc21 +524110,CCCn1cc(SCC(=O)Nc2cc(C)on2)c2ccccc21,330.12707,[M+H]+,20.0,test,CCCn1cc(SCC(=O)Nc2cc(C)on2)c2ccccc21 +524111,CCCn1cc(SCC(=O)Nc2cc(C)on2)c2ccccc21,330.12707,[M+H]+,60.0,test,CCCn1cc(SCC(=O)Nc2cc(C)on2)c2ccccc21 +524112,CCCn1cc(SCC(=O)Nc2cc(C)on2)c2ccccc21,330.12707,[M+H]+,15.0,test,CCCn1cc(SCC(=O)Nc2cc(C)on2)c2ccccc21 +524113,CCCn1cc(SCC(=O)Nc2cc(C)on2)c2ccccc21,330.12707,[M+H]+,20.0,test,CCCn1cc(SCC(=O)Nc2cc(C)on2)c2ccccc21 +524114,CCCn1cc(SCC(=O)Nc2cc(C)on2)c2ccccc21,330.12707,[M+H]+,20.0,test,CCCn1cc(SCC(=O)Nc2cc(C)on2)c2ccccc21 +524115,CCCn1cc(SCC(=O)Nc2cc(C)on2)c2ccccc21,330.12707,[M+H]+,15.0,test,CCCn1cc(SCC(=O)Nc2cc(C)on2)c2ccccc21 +524116,CCCn1cc(SCC(=O)Nc2cc(C)on2)c2ccccc21,330.12707,[M+H]+,60.0,test,CCCn1cc(SCC(=O)Nc2cc(C)on2)c2ccccc21 +524117,CCCc1nnc(NC(=O)c2oc3cc(C)c(C)cc3c2C)s1,330.12707,[M+H]+,20.0,test,CCCc1nnc(NC(=O)c2oc3cc(C)c(C)cc3c2C)s1 +524118,CCCc1nnc(NC(=O)c2oc3cc(C)c(C)cc3c2C)s1,330.12707,[M+H]+,20.0,test,CCCc1nnc(NC(=O)c2oc3cc(C)c(C)cc3c2C)s1 +524119,CCCc1nnc(NC(=O)c2oc3cc(C)c(C)cc3c2C)s1,330.12707,[M+H]+,45.0,test,CCCc1nnc(NC(=O)c2oc3cc(C)c(C)cc3c2C)s1 +524120,CCCc1nnc(NC(=O)c2oc3cc(C)c(C)cc3c2C)s1,330.12707,[M+H]+,60.0,test,CCCc1nnc(NC(=O)c2oc3cc(C)c(C)cc3c2C)s1 +524121,CCCc1nnc(NC(=O)c2oc3cc(C)c(C)cc3c2C)s1,330.12707,[M+H]+,20.0,test,CCCc1nnc(NC(=O)c2oc3cc(C)c(C)cc3c2C)s1 +524122,Cc1cccc(OCC(=O)NNC(=S)NCc2ccccc2)c1,312.11651,[M+H-H2O]+,20.0,test,Cc1cccc(OCC(=O)NNC(=S)NCc2ccccc2)c1 +524123,Cc1cccc(OCC(=O)NNC(=S)NCc2ccccc2)c1,312.11651,[M+H-H2O]+,20.0,test,Cc1cccc(OCC(=O)NNC(=S)NCc2ccccc2)c1 +524124,Cc1cccc(OCC(=O)NNC(=S)NCc2ccccc2)c1,312.11651,[M+H-H2O]+,60.0,test,Cc1cccc(OCC(=O)NNC(=S)NCc2ccccc2)c1 +524125,Cc1cccc(OCC(=O)NNC(=S)NCc2ccccc2)c1,312.11651,[M+H-H2O]+,30.0,test,Cc1cccc(OCC(=O)NNC(=S)NCc2ccccc2)c1 +524126,Cc1cccc(OCC(=O)NNC(=S)NCc2ccccc2)c1,312.11651,[M+H-H2O]+,20.0,test,Cc1cccc(OCC(=O)NNC(=S)NCc2ccccc2)c1 +524127,Cc1cccc(OCC(=O)NNC(=S)NCc2ccccc2)c1,330.12707,[M+H]+,20.0,test,Cc1cccc(OCC(=O)NNC(=S)NCc2ccccc2)c1 +524128,Cc1cccc(OCC(=O)NNC(=S)NCc2ccccc2)c1,330.12707,[M+H]+,20.0,test,Cc1cccc(OCC(=O)NNC(=S)NCc2ccccc2)c1 +524129,Cc1cccc(OCC(=O)NNC(=S)NCc2ccccc2)c1,330.12707,[M+H]+,60.0,test,Cc1cccc(OCC(=O)NNC(=S)NCc2ccccc2)c1 +524130,Cc1cccc(OCC(=O)NNC(=S)NCc2ccccc2)c1,330.12707,[M+H]+,15.0,test,Cc1cccc(OCC(=O)NNC(=S)NCc2ccccc2)c1 +524131,Cc1cccc(OCC(=O)NNC(=S)NCc2ccccc2)c1,330.12707,[M+H]+,20.0,test,Cc1cccc(OCC(=O)NNC(=S)NCc2ccccc2)c1 +524132,CCC(C(=O)N1CCN(c2nccs2)C(=O)C1)c1ccccc1,330.12707,[M+H]+,20.0,test,CCC(C(=O)N1CCN(c2nccs2)C(=O)C1)c1ccccc1 +524133,CCC(C(=O)N1CCN(c2nccs2)C(=O)C1)c1ccccc1,330.12707,[M+H]+,20.0,test,CCC(C(=O)N1CCN(c2nccs2)C(=O)C1)c1ccccc1 +524134,CCC(C(=O)N1CCN(c2nccs2)C(=O)C1)c1ccccc1,330.12707,[M+H]+,60.0,test,CCC(C(=O)N1CCN(c2nccs2)C(=O)C1)c1ccccc1 +524135,CCC(C(=O)N1CCN(c2nccs2)C(=O)C1)c1ccccc1,330.12707,[M+H]+,30.0,test,CCC(C(=O)N1CCN(c2nccs2)C(=O)C1)c1ccccc1 +524136,CCC(C(=O)N1CCN(c2nccs2)C(=O)C1)c1ccccc1,330.12707,[M+H]+,20.0,test,CCC(C(=O)N1CCN(c2nccs2)C(=O)C1)c1ccccc1 +524137,CCC(C(=O)N1CCN(c2nccs2)C(=O)C1)c1ccccc1,330.12707,[M+H]+,60.0,test,CCC(C(=O)N1CCN(c2nccs2)C(=O)C1)c1ccccc1 +524138,CCC(C(=O)N1CCN(c2nccs2)C(=O)C1)c1ccccc1,330.12707,[M+H]+,30.0,test,CCC(C(=O)N1CCN(c2nccs2)C(=O)C1)c1ccccc1 +524139,CCC(C(=O)N1CCN(c2nccs2)C(=O)C1)c1ccccc1,330.12707,[M+H]+,20.0,test,CCC(C(=O)N1CCN(c2nccs2)C(=O)C1)c1ccccc1 +524140,CCC(=O)Nc1ccc(/C(C)=N/NC(=O)c2ccc(C)s2)cc1,330.12707,[M+H]+,20.0,test,CCC(=O)Nc1ccc(/C(C)=N/NC(=O)c2ccc(C)s2)cc1 +524141,CCC(=O)Nc1ccc(/C(C)=N/NC(=O)c2ccc(C)s2)cc1,330.12707,[M+H]+,20.0,test,CCC(=O)Nc1ccc(/C(C)=N/NC(=O)c2ccc(C)s2)cc1 +524142,CCC(=O)Nc1ccc(/C(C)=N/NC(=O)c2ccc(C)s2)cc1,330.12707,[M+H]+,60.0,test,CCC(=O)Nc1ccc(/C(C)=N/NC(=O)c2ccc(C)s2)cc1 +524143,CCC(=O)Nc1ccc(/C(C)=N/NC(=O)c2ccc(C)s2)cc1,330.12707,[M+H]+,30.0,test,CCC(=O)Nc1ccc(/C(C)=N/NC(=O)c2ccc(C)s2)cc1 +524144,CCC(=O)Nc1ccc(/C(C)=N/NC(=O)c2ccc(C)s2)cc1,330.12707,[M+H]+,20.0,test,CCC(=O)Nc1ccc(/C(C)=N/NC(=O)c2ccc(C)s2)cc1 +524145,Cc1csc(C(=O)NCC(c2ccco2)n2nc(C)cc2C)c1,330.12707,[M+H]+,20.0,test,Cc1csc(C(=O)NCC(c2ccco2)n2nc(C)cc2C)c1 +524146,Cc1csc(C(=O)NCC(c2ccco2)n2nc(C)cc2C)c1,330.12707,[M+H]+,20.0,test,Cc1csc(C(=O)NCC(c2ccco2)n2nc(C)cc2C)c1 +524147,Cc1csc(C(=O)NCC(c2ccco2)n2nc(C)cc2C)c1,330.12707,[M+H]+,60.0,test,Cc1csc(C(=O)NCC(c2ccco2)n2nc(C)cc2C)c1 +524148,Cc1csc(C(=O)NCC(c2ccco2)n2nc(C)cc2C)c1,330.12707,[M+H]+,15.0,test,Cc1csc(C(=O)NCC(c2ccco2)n2nc(C)cc2C)c1 +524149,Cc1csc(C(=O)NCC(c2ccco2)n2nc(C)cc2C)c1,330.12707,[M+H]+,20.0,test,Cc1csc(C(=O)NCC(c2ccco2)n2nc(C)cc2C)c1 +524150,Cc1csc(C(=O)NCC(c2ccco2)n2nc(C)cc2C)c1,330.12707,[M+H]+,60.0,test,Cc1csc(C(=O)NCC(c2ccco2)n2nc(C)cc2C)c1 +524151,Cc1csc(C(=O)NCC(c2ccco2)n2nc(C)cc2C)c1,330.12707,[M+H]+,20.0,test,Cc1csc(C(=O)NCC(c2ccco2)n2nc(C)cc2C)c1 +524152,Cc1csc(C(=O)NCC(c2ccco2)n2nc(C)cc2C)c1,330.12707,[M+H]+,15.0,test,Cc1csc(C(=O)NCC(c2ccco2)n2nc(C)cc2C)c1 +524153,O=C(NCCc1ccncc1)c1ccc(OC2CCSC2)nc1,330.12707,[M+H]+,20.0,test,O=C(NCCc1ccncc1)c1ccc(OC2CCSC2)nc1 +524154,O=C(NCCc1ccncc1)c1ccc(OC2CCSC2)nc1,330.12707,[M+H]+,20.0,test,O=C(NCCc1ccncc1)c1ccc(OC2CCSC2)nc1 +524155,O=C(NCCc1ccncc1)c1ccc(OC2CCSC2)nc1,330.12707,[M+H]+,60.0,test,O=C(NCCc1ccncc1)c1ccc(OC2CCSC2)nc1 +524156,O=C(NCCc1ccncc1)c1ccc(OC2CCSC2)nc1,330.12707,[M+H]+,30.0,test,O=C(NCCc1ccncc1)c1ccc(OC2CCSC2)nc1 +524157,O=C(NCCc1ccncc1)c1ccc(OC2CCSC2)nc1,330.12707,[M+H]+,20.0,test,O=C(NCCc1ccncc1)c1ccc(OC2CCSC2)nc1 +524158,O=C(NCCc1ccncc1)c1ccc(OC2CCSC2)nc1,330.12707,[M+H]+,30.0,test,O=C(NCCc1ccncc1)c1ccc(OC2CCSC2)nc1 +524159,O=C(NCCc1ccncc1)c1ccc(OC2CCSC2)nc1,330.12707,[M+H]+,60.0,test,O=C(NCCc1ccncc1)c1ccc(OC2CCSC2)nc1 +524160,O=C(NCCc1ccncc1)c1ccc(OC2CCSC2)nc1,330.12707,[M+H]+,20.0,test,O=C(NCCc1ccncc1)c1ccc(OC2CCSC2)nc1 +524161,COCCNC(=O)CCc1csc2nc(-c3ccccc3)cn12,330.12707,[M+H]+,20.0,test,COCCNC(=O)CCc1csc2nc(-c3ccccc3)cn12 +524162,COCCNC(=O)CCc1csc2nc(-c3ccccc3)cn12,330.12707,[M+H]+,20.0,test,COCCNC(=O)CCc1csc2nc(-c3ccccc3)cn12 +524163,COCCNC(=O)CCc1csc2nc(-c3ccccc3)cn12,330.12707,[M+H]+,45.0,test,COCCNC(=O)CCc1csc2nc(-c3ccccc3)cn12 +524164,COCCNC(=O)CCc1csc2nc(-c3ccccc3)cn12,330.12707,[M+H]+,60.0,test,COCCNC(=O)CCc1csc2nc(-c3ccccc3)cn12 +524165,COCCNC(=O)CCc1csc2nc(-c3ccccc3)cn12,330.12707,[M+H]+,20.0,test,COCCNC(=O)CCc1csc2nc(-c3ccccc3)cn12 +524166,COCCNC(=O)CCc1csc2nc(-c3ccccc3)cn12,330.12707,[M+H]+,45.0,test,COCCNC(=O)CCc1csc2nc(-c3ccccc3)cn12 +524167,COCCNC(=O)CCc1csc2nc(-c3ccccc3)cn12,330.12707,[M+H]+,60.0,test,COCCNC(=O)CCc1csc2nc(-c3ccccc3)cn12 +524168,CC(C)Oc1ccccc1C(=O)NC(=S)NCc1cccnc1,330.12707,[M+H]+,20.0,test,CC(C)Oc1ccccc1C(=O)NC(=S)NCc1cccnc1 +524169,CC(C)Oc1ccccc1C(=O)NC(=S)NCc1cccnc1,330.12707,[M+H]+,20.0,test,CC(C)Oc1ccccc1C(=O)NC(=S)NCc1cccnc1 +524170,CC(C)Oc1ccccc1C(=O)NC(=S)NCc1cccnc1,330.12707,[M+H]+,60.0,test,CC(C)Oc1ccccc1C(=O)NC(=S)NCc1cccnc1 +524171,CC(C)Oc1ccccc1C(=O)NC(=S)NCc1cccnc1,330.12707,[M+H]+,30.0,test,CC(C)Oc1ccccc1C(=O)NC(=S)NCc1cccnc1 +524172,CC(C)Oc1ccccc1C(=O)NC(=S)NCc1cccnc1,330.12707,[M+H]+,20.0,test,CC(C)Oc1ccccc1C(=O)NC(=S)NCc1cccnc1 +524173,Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccn3nccc3c2)c1C,330.12707,[M+H]+,20.0,test,Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccn3nccc3c2)c1C +524174,Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccn3nccc3c2)c1C,330.12707,[M+H]+,20.0,test,Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccn3nccc3c2)c1C +524175,Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccn3nccc3c2)c1C,330.12707,[M+H]+,45.0,test,Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccn3nccc3c2)c1C +524176,Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccn3nccc3c2)c1C,330.12707,[M+H]+,60.0,test,Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccn3nccc3c2)c1C +524177,Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccn3nccc3c2)c1C,330.12707,[M+H]+,20.0,test,Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccn3nccc3c2)c1C +524178,Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccn3nccc3c2)c1C,330.12707,[M+H]+,60.0,test,Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccn3nccc3c2)c1C +524179,Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccn3nccc3c2)c1C,330.12707,[M+H]+,45.0,test,Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccn3nccc3c2)c1C +524180,Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccn3nccc3c2)c1C,330.12707,[M+H]+,20.0,test,Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccn3nccc3c2)c1C +524181,CSc1cccc(NC(=O)c2cc(C3CCOCC3)ncn2)c1,330.12707,[M+H]+,20.0,test,CSc1cccc(NC(=O)c2cc(C3CCOCC3)ncn2)c1 +524182,CSc1cccc(NC(=O)c2cc(C3CCOCC3)ncn2)c1,330.12707,[M+H]+,20.0,test,CSc1cccc(NC(=O)c2cc(C3CCOCC3)ncn2)c1 +524183,CSc1cccc(NC(=O)c2cc(C3CCOCC3)ncn2)c1,330.12707,[M+H]+,45.0,test,CSc1cccc(NC(=O)c2cc(C3CCOCC3)ncn2)c1 +524184,CSc1cccc(NC(=O)c2cc(C3CCOCC3)ncn2)c1,330.12707,[M+H]+,60.0,test,CSc1cccc(NC(=O)c2cc(C3CCOCC3)ncn2)c1 +524185,CSc1cccc(NC(=O)c2cc(C3CCOCC3)ncn2)c1,330.12707,[M+H]+,20.0,test,CSc1cccc(NC(=O)c2cc(C3CCOCC3)ncn2)c1 +524186,Cc1c(CC(=O)N2CCN(C(=O)Cn3cnnn3)CC2)nc(-c2ccco2)o1,384.14258,[M-H]-,20.0,test,Cc1oc(-c2ccco2)nc1CC(=O)N1CCN(C(=O)Cn2cnnn2)CC1 +524187,Cc1c(CC(=O)N2CCN(C(=O)Cn3cnnn3)CC2)nc(-c2ccco2)o1,384.14258,[M-H]-,20.0,test,Cc1oc(-c2ccco2)nc1CC(=O)N1CCN(C(=O)Cn2cnnn2)CC1 +524188,Cc1c(CC(=O)N2CCN(C(=O)Cn3cnnn3)CC2)nc(-c2ccco2)o1,384.14258,[M-H]-,60.0,test,Cc1oc(-c2ccco2)nc1CC(=O)N1CCN(C(=O)Cn2cnnn2)CC1 +524189,Cc1c(CC(=O)N2CCN(C(=O)Cn3cnnn3)CC2)nc(-c2ccco2)o1,384.14258,[M-H]-,15.0,test,Cc1oc(-c2ccco2)nc1CC(=O)N1CCN(C(=O)Cn2cnnn2)CC1 +524190,Cc1c(CC(=O)N2CCN(C(=O)Cn3cnnn3)CC2)nc(-c2ccco2)o1,384.14258,[M-H]-,20.0,test,Cc1oc(-c2ccco2)nc1CC(=O)N1CCN(C(=O)Cn2cnnn2)CC1 +524191,Cc1c(CC(=O)N2CCN(C(=O)Cn3cnnn3)CC2)nc(-c2ccco2)o1,430.14805,[M+FA]-,20.0,test,Cc1oc(-c2ccco2)nc1CC(=O)N1CCN(C(=O)Cn2cnnn2)CC1 +524192,Cc1c(CC(=O)N2CCN(C(=O)Cn3cnnn3)CC2)nc(-c2ccco2)o1,430.14805,[M+FA]-,20.0,test,Cc1oc(-c2ccco2)nc1CC(=O)N1CCN(C(=O)Cn2cnnn2)CC1 +524193,Cc1c(CC(=O)N2CCN(C(=O)Cn3cnnn3)CC2)nc(-c2ccco2)o1,430.14805,[M+FA]-,60.0,test,Cc1oc(-c2ccco2)nc1CC(=O)N1CCN(C(=O)Cn2cnnn2)CC1 +524194,Cc1c(CC(=O)N2CCN(C(=O)Cn3cnnn3)CC2)nc(-c2ccco2)o1,430.14805,[M+FA]-,15.0,test,Cc1oc(-c2ccco2)nc1CC(=O)N1CCN(C(=O)Cn2cnnn2)CC1 +524195,Cc1c(CC(=O)N2CCN(C(=O)Cn3cnnn3)CC2)nc(-c2ccco2)o1,430.14805,[M+FA]-,20.0,test,Cc1oc(-c2ccco2)nc1CC(=O)N1CCN(C(=O)Cn2cnnn2)CC1 +524196,Cc1c(CC(=O)N2CCN(C(=O)Cn3cnnn3)CC2)nc(-c2ccco2)o1,430.14805,[M+FA]-,60.0,test,Cc1oc(-c2ccco2)nc1CC(=O)N1CCN(C(=O)Cn2cnnn2)CC1 +524197,Cc1c(CC(=O)N2CCN(C(=O)Cn3cnnn3)CC2)nc(-c2ccco2)o1,430.14805,[M+FA]-,15.0,test,Cc1oc(-c2ccco2)nc1CC(=O)N1CCN(C(=O)Cn2cnnn2)CC1 +524198,Cc1c(CC(=O)N2CCN(C(=O)Cn3cnnn3)CC2)nc(-c2ccco2)o1,430.14805,[M+FA]-,20.0,test,Cc1oc(-c2ccco2)nc1CC(=O)N1CCN(C(=O)Cn2cnnn2)CC1 +524199,Cc1c(CC(=O)N2CCN(C(=O)Cn3cnnn3)CC2)nc(-c2ccco2)o1,386.15713,[M+H]+,20.0,test,Cc1oc(-c2ccco2)nc1CC(=O)N1CCN(C(=O)Cn2cnnn2)CC1 +524200,Cc1c(CC(=O)N2CCN(C(=O)Cn3cnnn3)CC2)nc(-c2ccco2)o1,386.15713,[M+H]+,20.0,test,Cc1oc(-c2ccco2)nc1CC(=O)N1CCN(C(=O)Cn2cnnn2)CC1 +524201,Cc1c(CC(=O)N2CCN(C(=O)Cn3cnnn3)CC2)nc(-c2ccco2)o1,386.15713,[M+H]+,60.0,test,Cc1oc(-c2ccco2)nc1CC(=O)N1CCN(C(=O)Cn2cnnn2)CC1 +524202,Cc1c(CC(=O)N2CCN(C(=O)Cn3cnnn3)CC2)nc(-c2ccco2)o1,386.15713,[M+H]+,15.0,test,Cc1oc(-c2ccco2)nc1CC(=O)N1CCN(C(=O)Cn2cnnn2)CC1 +524203,Cc1c(CC(=O)N2CCN(C(=O)Cn3cnnn3)CC2)nc(-c2ccco2)o1,386.15713,[M+H]+,20.0,test,Cc1oc(-c2ccco2)nc1CC(=O)N1CCN(C(=O)Cn2cnnn2)CC1 +524204,CN1CCOC(c2ccccc2)c2ccccc2C1,254.15394,[M+H]+,20.0,test,CN1CCOC(c2ccccc2)c2ccccc2C1 +524205,CN1CCOC(c2ccccc2)c2ccccc2C1,254.15394,[M+H]+,20.0,test,CN1CCOC(c2ccccc2)c2ccccc2C1 +524206,CN1CCOC(c2ccccc2)c2ccccc2C1,254.15394,[M+H]+,60.0,test,CN1CCOC(c2ccccc2)c2ccccc2C1 +524207,CN1CCOC(c2ccccc2)c2ccccc2C1,254.15394,[M+H]+,20.0,test,CN1CCOC(c2ccccc2)c2ccccc2C1 +524208,CN1CCOC(c2ccccc2)c2ccccc2C1,254.15394,[M+H]+,45.0,test,CN1CCOC(c2ccccc2)c2ccccc2C1 +524209,CN1CCOC(c2ccccc2)c2ccccc2C1,254.15394,[M+H]+,60.0,test,CN1CCOC(c2ccccc2)c2ccccc2C1 +524210,CN1CCOC(c2ccccc2)c2ccccc2C1,254.15394,[M+H]+,20.0,test,CN1CCOC(c2ccccc2)c2ccccc2C1 +524211,CN1CCOC(c2ccccc2)c2ccccc2C1,254.15394,[M+H]+,45.0,test,CN1CCOC(c2ccccc2)c2ccccc2C1 +524212,OC(c1ccccc1)(c1ccccc1)[C@@H]1CCCN1,236.14338,[M+H-H2O]+,20.0,test,OC(c1ccccc1)(c1ccccc1)[C@@H]1CCCN1 +524213,OC(c1ccccc1)(c1ccccc1)[C@@H]1CCCN1,236.14338,[M+H-H2O]+,20.0,test,OC(c1ccccc1)(c1ccccc1)[C@@H]1CCCN1 +524214,OC(c1ccccc1)(c1ccccc1)[C@@H]1CCCN1,236.14338,[M+H-H2O]+,45.0,test,OC(c1ccccc1)(c1ccccc1)[C@@H]1CCCN1 +524215,OC(c1ccccc1)(c1ccccc1)[C@@H]1CCCN1,236.14338,[M+H-H2O]+,60.0,test,OC(c1ccccc1)(c1ccccc1)[C@@H]1CCCN1 +524216,OC(c1ccccc1)(c1ccccc1)[C@@H]1CCCN1,236.14338,[M+H-H2O]+,20.0,test,OC(c1ccccc1)(c1ccccc1)[C@@H]1CCCN1 +524217,OC(c1ccccc1)(c1ccccc1)[C@@H]1CCCN1,236.14338,[M+H-H2O]+,20.0,test,OC(c1ccccc1)(c1ccccc1)[C@@H]1CCCN1 +524218,OC(c1ccccc1)(c1ccccc1)[C@@H]1CCCN1,236.14338,[M+H-H2O]+,60.0,test,OC(c1ccccc1)(c1ccccc1)[C@@H]1CCCN1 +524219,OC(c1ccccc1)(c1ccccc1)[C@@H]1CCCN1,236.14338,[M+H-H2O]+,45.0,test,OC(c1ccccc1)(c1ccccc1)[C@@H]1CCCN1 +524220,OC(c1ccccc1)(c1ccccc1)[C@@H]1CCCN1,254.15394,[M+H]+,20.0,test,OC(c1ccccc1)(c1ccccc1)[C@@H]1CCCN1 +524221,OC(c1ccccc1)(c1ccccc1)[C@@H]1CCCN1,254.15394,[M+H]+,20.0,test,OC(c1ccccc1)(c1ccccc1)[C@@H]1CCCN1 +524222,OC(c1ccccc1)(c1ccccc1)[C@@H]1CCCN1,254.15394,[M+H]+,60.0,test,OC(c1ccccc1)(c1ccccc1)[C@@H]1CCCN1 +524223,OC(c1ccccc1)(c1ccccc1)[C@@H]1CCCN1,254.15394,[M+H]+,15.0,test,OC(c1ccccc1)(c1ccccc1)[C@@H]1CCCN1 +524224,OC(c1ccccc1)(c1ccccc1)[C@@H]1CCCN1,254.15394,[M+H]+,20.0,test,OC(c1ccccc1)(c1ccccc1)[C@@H]1CCCN1 +524225,OC(c1ccccc1)(c1ccccc1)[C@@H]1CCCN1,254.15394,[M+H]+,60.0,test,OC(c1ccccc1)(c1ccccc1)[C@@H]1CCCN1 +524226,OC(c1ccccc1)(c1ccccc1)[C@@H]1CCCN1,254.15394,[M+H]+,15.0,test,OC(c1ccccc1)(c1ccccc1)[C@@H]1CCCN1 +524227,OC(c1ccccc1)(c1ccccc1)[C@@H]1CCCN1,254.15394,[M+H]+,20.0,test,OC(c1ccccc1)(c1ccccc1)[C@@H]1CCCN1 +524228,C[C@H]1[C@H](O)CN1C(c1ccccc1)c1ccccc1,236.14338,[M+H-H2O]+,20.0,test,C[C@H]1[C@H](O)CN1C(c1ccccc1)c1ccccc1 +524229,C[C@H]1[C@H](O)CN1C(c1ccccc1)c1ccccc1,236.14338,[M+H-H2O]+,45.0,test,C[C@H]1[C@H](O)CN1C(c1ccccc1)c1ccccc1 +524230,C[C@H]1[C@H](O)CN1C(c1ccccc1)c1ccccc1,236.14338,[M+H-H2O]+,60.0,test,C[C@H]1[C@H](O)CN1C(c1ccccc1)c1ccccc1 +524231,C[C@H]1[C@H](O)CN1C(c1ccccc1)c1ccccc1,236.14338,[M+H-H2O]+,20.0,test,C[C@H]1[C@H](O)CN1C(c1ccccc1)c1ccccc1 +524232,C[C@H]1[C@H](O)CN1C(c1ccccc1)c1ccccc1,254.15394,[M+H]+,20.0,test,C[C@H]1[C@H](O)CN1C(c1ccccc1)c1ccccc1 +524233,C[C@H]1[C@H](O)CN1C(c1ccccc1)c1ccccc1,254.15394,[M+H]+,20.0,test,C[C@H]1[C@H](O)CN1C(c1ccccc1)c1ccccc1 +524234,C[C@H]1[C@H](O)CN1C(c1ccccc1)c1ccccc1,254.15394,[M+H]+,60.0,test,C[C@H]1[C@H](O)CN1C(c1ccccc1)c1ccccc1 +524235,C[C@H]1[C@H](O)CN1C(c1ccccc1)c1ccccc1,254.15394,[M+H]+,15.0,test,C[C@H]1[C@H](O)CN1C(c1ccccc1)c1ccccc1 +524236,C[C@H]1[C@H](O)CN1C(c1ccccc1)c1ccccc1,254.15394,[M+H]+,20.0,test,C[C@H]1[C@H](O)CN1C(c1ccccc1)c1ccccc1 +524237,C[C@H]1[C@H](O)CN1C(c1ccccc1)c1ccccc1,254.15394,[M+H]+,20.0,test,C[C@H]1[C@H](O)CN1C(c1ccccc1)c1ccccc1 +524238,C[C@H]1[C@H](O)CN1C(c1ccccc1)c1ccccc1,254.15394,[M+H]+,60.0,test,C[C@H]1[C@H](O)CN1C(c1ccccc1)c1ccccc1 +524239,C[C@H]1[C@H](O)CN1C(c1ccccc1)c1ccccc1,254.15394,[M+H]+,15.0,test,C[C@H]1[C@H](O)CN1C(c1ccccc1)c1ccccc1 +524240,C[C@@H]1[C@@H](O)CN1C(c1ccccc1)c1ccccc1,254.15394,[M+H]+,20.0,test,C[C@@H]1[C@@H](O)CN1C(c1ccccc1)c1ccccc1 +524241,C[C@@H]1[C@@H](O)CN1C(c1ccccc1)c1ccccc1,254.15394,[M+H]+,20.0,test,C[C@@H]1[C@@H](O)CN1C(c1ccccc1)c1ccccc1 +524242,C[C@@H]1[C@@H](O)CN1C(c1ccccc1)c1ccccc1,254.15394,[M+H]+,60.0,test,C[C@@H]1[C@@H](O)CN1C(c1ccccc1)c1ccccc1 +524243,C[C@@H]1[C@@H](O)CN1C(c1ccccc1)c1ccccc1,254.15394,[M+H]+,15.0,test,C[C@@H]1[C@@H](O)CN1C(c1ccccc1)c1ccccc1 +524244,C[C@@H]1[C@@H](O)CN1C(c1ccccc1)c1ccccc1,254.15394,[M+H]+,20.0,test,C[C@@H]1[C@@H](O)CN1C(c1ccccc1)c1ccccc1 +524245,C[C@@H]1[C@@H](O)CN1C(c1ccccc1)c1ccccc1,254.15394,[M+H]+,60.0,test,C[C@@H]1[C@@H](O)CN1C(c1ccccc1)c1ccccc1 +524246,C[C@@H]1[C@@H](O)CN1C(c1ccccc1)c1ccccc1,254.15394,[M+H]+,20.0,test,C[C@@H]1[C@@H](O)CN1C(c1ccccc1)c1ccccc1 +524247,C[C@@H]1[C@@H](O)CN1C(c1ccccc1)c1ccccc1,254.15394,[M+H]+,15.0,test,C[C@@H]1[C@@H](O)CN1C(c1ccccc1)c1ccccc1 +524248,OC(c1ccccc1)(c1ccccc1)[C@H]1CCCN1,236.14338,[M+H-H2O]+,20.0,test,OC(c1ccccc1)(c1ccccc1)[C@H]1CCCN1 +524249,OC(c1ccccc1)(c1ccccc1)[C@H]1CCCN1,236.14338,[M+H-H2O]+,20.0,test,OC(c1ccccc1)(c1ccccc1)[C@H]1CCCN1 +524250,OC(c1ccccc1)(c1ccccc1)[C@H]1CCCN1,236.14338,[M+H-H2O]+,45.0,test,OC(c1ccccc1)(c1ccccc1)[C@H]1CCCN1 +524251,OC(c1ccccc1)(c1ccccc1)[C@H]1CCCN1,236.14338,[M+H-H2O]+,60.0,test,OC(c1ccccc1)(c1ccccc1)[C@H]1CCCN1 +524252,OC(c1ccccc1)(c1ccccc1)[C@H]1CCCN1,236.14338,[M+H-H2O]+,20.0,test,OC(c1ccccc1)(c1ccccc1)[C@H]1CCCN1 +524253,OC(c1ccccc1)(c1ccccc1)[C@H]1CCCN1,236.14338,[M+H-H2O]+,20.0,test,OC(c1ccccc1)(c1ccccc1)[C@H]1CCCN1 +524254,OC(c1ccccc1)(c1ccccc1)[C@H]1CCCN1,236.14338,[M+H-H2O]+,60.0,test,OC(c1ccccc1)(c1ccccc1)[C@H]1CCCN1 +524255,OC(c1ccccc1)(c1ccccc1)[C@H]1CCCN1,236.14338,[M+H-H2O]+,45.0,test,OC(c1ccccc1)(c1ccccc1)[C@H]1CCCN1 +524256,OC(c1ccccc1)(c1ccccc1)[C@H]1CCCN1,254.15394,[M+H]+,20.0,test,OC(c1ccccc1)(c1ccccc1)[C@H]1CCCN1 +524257,OC(c1ccccc1)(c1ccccc1)[C@H]1CCCN1,254.15394,[M+H]+,20.0,test,OC(c1ccccc1)(c1ccccc1)[C@H]1CCCN1 +524258,OC(c1ccccc1)(c1ccccc1)[C@H]1CCCN1,254.15394,[M+H]+,60.0,test,OC(c1ccccc1)(c1ccccc1)[C@H]1CCCN1 +524259,OC(c1ccccc1)(c1ccccc1)[C@H]1CCCN1,254.15394,[M+H]+,15.0,test,OC(c1ccccc1)(c1ccccc1)[C@H]1CCCN1 +524260,OC(c1ccccc1)(c1ccccc1)[C@H]1CCCN1,254.15394,[M+H]+,20.0,test,OC(c1ccccc1)(c1ccccc1)[C@H]1CCCN1 +524261,OC(c1ccccc1)(c1ccccc1)[C@H]1CCCN1,254.15394,[M+H]+,15.0,test,OC(c1ccccc1)(c1ccccc1)[C@H]1CCCN1 +524262,OC(c1ccccc1)(c1ccccc1)[C@H]1CCCN1,254.15394,[M+H]+,60.0,test,OC(c1ccccc1)(c1ccccc1)[C@H]1CCCN1 +524263,OC(c1ccccc1)(c1ccccc1)[C@H]1CCCN1,254.15394,[M+H]+,20.0,test,OC(c1ccccc1)(c1ccccc1)[C@H]1CCCN1 +524264,O=S(=O)(c1cc2c(cc1)OCCCO2)N1CCC(c2cscc2)C1,366.08283,[M+H]+,20.0,test,O=S(=O)(c1ccc2c(c1)OCCCO2)N1CCC(c2ccsc2)C1 +524265,O=S(=O)(c1cc2c(cc1)OCCCO2)N1CCC(c2cscc2)C1,366.08283,[M+H]+,20.0,test,O=S(=O)(c1ccc2c(c1)OCCCO2)N1CCC(c2ccsc2)C1 +524266,O=S(=O)(c1cc2c(cc1)OCCCO2)N1CCC(c2cscc2)C1,366.08283,[M+H]+,60.0,test,O=S(=O)(c1ccc2c(c1)OCCCO2)N1CCC(c2ccsc2)C1 +524267,O=S(=O)(c1cc2c(cc1)OCCCO2)N1CCC(c2cscc2)C1,366.08283,[M+H]+,30.0,test,O=S(=O)(c1ccc2c(c1)OCCCO2)N1CCC(c2ccsc2)C1 +524268,O=S(=O)(c1cc2c(cc1)OCCCO2)N1CCC(c2cscc2)C1,366.08283,[M+H]+,20.0,test,O=S(=O)(c1ccc2c(c1)OCCCO2)N1CCC(c2ccsc2)C1 +524269,COc1cc2c(cc1)OCC(C(=O)N1CCC(C(=O)O)CC1)=C2,316.11905,[M-H]-,20.0,test,COc1ccc2c(c1)C=C(C(=O)N1CCC(C(=O)O)CC1)CO2 +524270,COc1cc2c(cc1)OCC(C(=O)N1CCC(C(=O)O)CC1)=C2,316.11905,[M-H]-,20.0,test,COc1ccc2c(c1)C=C(C(=O)N1CCC(C(=O)O)CC1)CO2 +524271,COc1cc2c(cc1)OCC(C(=O)N1CCC(C(=O)O)CC1)=C2,316.11905,[M-H]-,60.0,test,COc1ccc2c(c1)C=C(C(=O)N1CCC(C(=O)O)CC1)CO2 +524272,COc1cc2c(cc1)OCC(C(=O)N1CCC(C(=O)O)CC1)=C2,316.11905,[M-H]-,20.0,test,COc1ccc2c(c1)C=C(C(=O)N1CCC(C(=O)O)CC1)CO2 +524273,COc1cc2c(cc1)OCC(C(=O)N1CCC(C(=O)O)CC1)=C2,316.11905,[M-H]-,45.0,test,COc1ccc2c(c1)C=C(C(=O)N1CCC(C(=O)O)CC1)CO2 +524274,COc1cc2c(cc1)OCC(C(=O)N1CCC(C(=O)O)CC1)=C2,316.11905,[M-H]-,60.0,test,COc1ccc2c(c1)C=C(C(=O)N1CCC(C(=O)O)CC1)CO2 +524275,COc1cc2c(cc1)OCC(C(=O)N1CCC(C(=O)O)CC1)=C2,316.11905,[M-H]-,20.0,test,COc1ccc2c(c1)C=C(C(=O)N1CCC(C(=O)O)CC1)CO2 +524276,COc1cc2c(cc1)OCC(C(=O)N1CCC(C(=O)O)CC1)=C2,316.11905,[M-H]-,45.0,test,COc1ccc2c(c1)C=C(C(=O)N1CCC(C(=O)O)CC1)CO2 +524277,COc1cc2c(cc1)OCC(C(=O)N1CCC(C(=O)O)CC1)=C2,318.1336,[M+H]+,20.0,test,COc1ccc2c(c1)C=C(C(=O)N1CCC(C(=O)O)CC1)CO2 +524278,COc1cc2c(cc1)OCC(C(=O)N1CCC(C(=O)O)CC1)=C2,318.1336,[M+H]+,20.0,test,COc1ccc2c(c1)C=C(C(=O)N1CCC(C(=O)O)CC1)CO2 +524279,COc1cc2c(cc1)OCC(C(=O)N1CCC(C(=O)O)CC1)=C2,318.1336,[M+H]+,60.0,test,COc1ccc2c(c1)C=C(C(=O)N1CCC(C(=O)O)CC1)CO2 +524280,COc1cc2c(cc1)OCC(C(=O)N1CCC(C(=O)O)CC1)=C2,318.1336,[M+H]+,30.0,test,COc1ccc2c(c1)C=C(C(=O)N1CCC(C(=O)O)CC1)CO2 +524281,COc1cc2c(cc1)OCC(C(=O)N1CCC(C(=O)O)CC1)=C2,318.1336,[M+H]+,20.0,test,COc1ccc2c(c1)C=C(C(=O)N1CCC(C(=O)O)CC1)CO2 +524282,COc1cc(/C=C/C(=O)N2CCC=CC2=O)cc(OC)c1OC,318.1336,[M+H]+,15.0,test,COc1cc(/C=C/C(=O)N2CCC=CC2=O)cc(OC)c1OC +524283,COc1cc(/C=C/C(=O)N2CCC=CC2=O)cc(OC)c1OC,318.1336,[M+H]+,15.0,test,COc1cc(/C=C/C(=O)N2CCC=CC2=O)cc(OC)c1OC +524284,COc1cc(/C=C/C(=O)N2CCC=CC2=O)cc(OC)c1OC,318.1336,[M+H]+,60.0,test,COc1cc(/C=C/C(=O)N2CCC=CC2=O)cc(OC)c1OC +524285,COCCN(Cc1ccoc1)C(=O)C1COc2ccccc2O1,318.1336,[M+H]+,20.0,test,COCCN(Cc1ccoc1)C(=O)C1COc2ccccc2O1 +524286,COCCN(Cc1ccoc1)C(=O)C1COc2ccccc2O1,318.1336,[M+H]+,20.0,test,COCCN(Cc1ccoc1)C(=O)C1COc2ccccc2O1 +524287,COCCN(Cc1ccoc1)C(=O)C1COc2ccccc2O1,318.1336,[M+H]+,60.0,test,COCCN(Cc1ccoc1)C(=O)C1COc2ccccc2O1 +524288,COCCN(Cc1ccoc1)C(=O)C1COc2ccccc2O1,318.1336,[M+H]+,15.0,test,COCCN(Cc1ccoc1)C(=O)C1COc2ccccc2O1 +524289,COCCN(Cc1ccoc1)C(=O)C1COc2ccccc2O1,318.1336,[M+H]+,20.0,test,COCCN(Cc1ccoc1)C(=O)C1COc2ccccc2O1 +524290,COCCN(Cc1ccoc1)C(=O)C1COc2ccccc2O1,318.1336,[M+H]+,20.0,test,COCCN(Cc1ccoc1)C(=O)C1COc2ccccc2O1 +524291,COCCN(Cc1ccoc1)C(=O)C1COc2ccccc2O1,318.1336,[M+H]+,15.0,test,COCCN(Cc1ccoc1)C(=O)C1COc2ccccc2O1 +524292,COCCN(Cc1ccoc1)C(=O)C1COc2ccccc2O1,318.1336,[M+H]+,60.0,test,COCCN(Cc1ccoc1)C(=O)C1COc2ccccc2O1 +524293,COc1ccccc1OCc1ccc(C(=O)N2CCOCC2)o1,318.1336,[M+H]+,20.0,test,COc1ccccc1OCc1ccc(C(=O)N2CCOCC2)o1 +524294,COc1ccccc1OCc1ccc(C(=O)N2CCOCC2)o1,318.1336,[M+H]+,20.0,test,COc1ccccc1OCc1ccc(C(=O)N2CCOCC2)o1 +524295,COc1ccccc1OCc1ccc(C(=O)N2CCOCC2)o1,318.1336,[M+H]+,60.0,test,COc1ccccc1OCc1ccc(C(=O)N2CCOCC2)o1 +524296,COc1ccccc1OCc1ccc(C(=O)N2CCOCC2)o1,318.1336,[M+H]+,15.0,test,COc1ccccc1OCc1ccc(C(=O)N2CCOCC2)o1 +524297,COc1ccccc1OCc1ccc(C(=O)N2CCOCC2)o1,318.1336,[M+H]+,20.0,test,COc1ccccc1OCc1ccc(C(=O)N2CCOCC2)o1 +524298,O=C(CSCc1ccccc1)NCC1(c2cscc2)CC1,318.09808,[M+H]+,30.0,test,O=C(CSCc1ccccc1)NCC1(c2ccsc2)CC1 +524299,O=C(CSCc1ccccc1)NCC1(c2cscc2)CC1,318.09808,[M+H]+,30.0,test,O=C(CSCc1ccccc1)NCC1(c2ccsc2)CC1 +524300,O=C(CSCc1ccccc1)NCC1(c2cscc2)CC1,318.09808,[M+H]+,20.0,test,O=C(CSCc1ccccc1)NCC1(c2ccsc2)CC1 +524301,O=C(CSCc1ccccc1)NCC1(c2cscc2)CC1,318.09808,[M+H]+,60.0,test,O=C(CSCc1ccccc1)NCC1(c2ccsc2)CC1 +524302,O=C(CSCc1ccccc1)NCC1(c2cscc2)CC1,318.09808,[M+H]+,30.0,test,O=C(CSCc1ccccc1)NCC1(c2ccsc2)CC1 +524303,O=C(CSCc1ccccc1)NCC1(c2ccsc2)CC1,318.09808,[M+H]+,20.0,test,O=C(CSCc1ccccc1)NCC1(c2ccsc2)CC1 +524304,O=C(CSCc1ccccc1)NCC1(c2ccsc2)CC1,318.09808,[M+H]+,20.0,test,O=C(CSCc1ccccc1)NCC1(c2ccsc2)CC1 +524305,O=C(CSCc1ccccc1)NCC1(c2ccsc2)CC1,318.09808,[M+H]+,60.0,test,O=C(CSCc1ccccc1)NCC1(c2ccsc2)CC1 +524306,O=C(CSCc1ccccc1)NCC1(c2ccsc2)CC1,318.09808,[M+H]+,15.0,test,O=C(CSCc1ccccc1)NCC1(c2ccsc2)CC1 +524307,O=C(CSCc1ccccc1)NCC1(c2ccsc2)CC1,318.09808,[M+H]+,20.0,test,O=C(CSCc1ccccc1)NCC1(c2ccsc2)CC1 +524308,O=C(CSCc1ccccc1)NCC1(c2ccsc2)CC1,318.09808,[M+H]+,60.0,test,O=C(CSCc1ccccc1)NCC1(c2ccsc2)CC1 +524309,O=C(CSCc1ccccc1)NCC1(c2ccsc2)CC1,318.09808,[M+H]+,20.0,test,O=C(CSCc1ccccc1)NCC1(c2ccsc2)CC1 +524310,O=C(CSCc1ccccc1)NCC1(c2ccsc2)CC1,318.09808,[M+H]+,15.0,test,O=C(CSCc1ccccc1)NCC1(c2ccsc2)CC1 +524311,CSc1ccccc1C(=O)N1CCC(c2cccs2)CC1,318.09808,[M+H]+,20.0,test,CSc1ccccc1C(=O)N1CCC(c2cccs2)CC1 +524312,CSc1ccccc1C(=O)N1CCC(c2cccs2)CC1,318.09808,[M+H]+,20.0,test,CSc1ccccc1C(=O)N1CCC(c2cccs2)CC1 +524313,CSc1ccccc1C(=O)N1CCC(c2cccs2)CC1,318.09808,[M+H]+,60.0,test,CSc1ccccc1C(=O)N1CCC(c2cccs2)CC1 +524314,CSc1ccccc1C(=O)N1CCC(c2cccs2)CC1,318.09808,[M+H]+,30.0,test,CSc1ccccc1C(=O)N1CCC(c2cccs2)CC1 +524315,CSc1ccccc1C(=O)N1CCC(c2cccs2)CC1,318.09808,[M+H]+,20.0,test,CSc1ccccc1C(=O)N1CCC(c2cccs2)CC1 +524316,CSc1ccccc1C(=O)N1CCC(c2cccs2)CC1,318.09808,[M+H]+,30.0,test,CSc1ccccc1C(=O)N1CCC(c2cccs2)CC1 +524317,CSc1ccccc1C(=O)N1CCC(c2cccs2)CC1,318.09808,[M+H]+,20.0,test,CSc1ccccc1C(=O)N1CCC(c2cccs2)CC1 +524318,CSc1ccccc1C(=O)N1CCC(c2cccs2)CC1,318.09808,[M+H]+,60.0,test,CSc1ccccc1C(=O)N1CCC(c2cccs2)CC1 +524319,CSc1ccccc1NC(=O)C1(c2cccs2)CCCC1,318.09808,[M+H]+,20.0,test,CSc1ccccc1NC(=O)C1(c2cccs2)CCCC1 +524320,CSc1ccccc1NC(=O)C1(c2cccs2)CCCC1,318.09808,[M+H]+,20.0,test,CSc1ccccc1NC(=O)C1(c2cccs2)CCCC1 +524321,CSc1ccccc1NC(=O)C1(c2cccs2)CCCC1,318.09808,[M+H]+,60.0,test,CSc1ccccc1NC(=O)C1(c2cccs2)CCCC1 +524322,CSc1ccccc1NC(=O)C1(c2cccs2)CCCC1,318.09808,[M+H]+,15.0,test,CSc1ccccc1NC(=O)C1(c2cccs2)CCCC1 +524323,CSc1ccccc1NC(=O)C1(c2cccs2)CCCC1,318.09808,[M+H]+,20.0,test,CSc1ccccc1NC(=O)C1(c2cccs2)CCCC1 +524324,CSc1ccccc1NC(=O)C1(c2cccs2)CCCC1,335.12463,[M+NH4]+,20.0,test,CSc1ccccc1NC(=O)C1(c2cccs2)CCCC1 +524325,CSc1ccccc1NC(=O)C1(c2cccs2)CCCC1,335.12463,[M+NH4]+,20.0,test,CSc1ccccc1NC(=O)C1(c2cccs2)CCCC1 +524326,CSc1ccccc1NC(=O)C1(c2cccs2)CCCC1,335.12463,[M+NH4]+,45.0,test,CSc1ccccc1NC(=O)C1(c2cccs2)CCCC1 +524327,CSc1ccccc1NC(=O)C1(c2cccs2)CCCC1,335.12463,[M+NH4]+,60.0,test,CSc1ccccc1NC(=O)C1(c2cccs2)CCCC1 +524328,CSc1ccccc1NC(=O)C1(c2cccs2)CCCC1,335.12463,[M+NH4]+,20.0,test,CSc1ccccc1NC(=O)C1(c2cccs2)CCCC1 +524329,O=C(NCCc1ccc(-c2cccs2)s1)C1CC=CCC1,318.09808,[M+H]+,20.0,test,O=C(NCCc1ccc(-c2cccs2)s1)C1CC=CCC1 +524330,O=C(NCCc1ccc(-c2cccs2)s1)C1CC=CCC1,318.09808,[M+H]+,20.0,test,O=C(NCCc1ccc(-c2cccs2)s1)C1CC=CCC1 +524331,O=C(NCCc1ccc(-c2cccs2)s1)C1CC=CCC1,318.09808,[M+H]+,60.0,test,O=C(NCCc1ccc(-c2cccs2)s1)C1CC=CCC1 +524332,O=C(NCCc1ccc(-c2cccs2)s1)C1CC=CCC1,318.09808,[M+H]+,30.0,test,O=C(NCCc1ccc(-c2cccs2)s1)C1CC=CCC1 +524333,O=C(NCCc1ccc(-c2cccs2)s1)C1CC=CCC1,318.09808,[M+H]+,20.0,test,O=C(NCCc1ccc(-c2cccs2)s1)C1CC=CCC1 +524334,O=C(NCCc1ccc(-c2cccs2)s1)C1CC=CCC1,318.09808,[M+H]+,30.0,test,O=C(NCCc1ccc(-c2cccs2)s1)C1CC=CCC1 +524335,O=C(NCCc1ccc(-c2cccs2)s1)C1CC=CCC1,318.09808,[M+H]+,60.0,test,O=C(NCCc1ccc(-c2cccs2)s1)C1CC=CCC1 +524336,O=C(NCCc1ccc(-c2cccs2)s1)C1CC=CCC1,318.09808,[M+H]+,20.0,test,O=C(NCCc1ccc(-c2cccs2)s1)C1CC=CCC1 +524337,CCSc1ccccc1C(=O)NCC1(c2ccsc2)CC1,318.09808,[M+H]+,20.0,test,CCSc1ccccc1C(=O)NCC1(c2ccsc2)CC1 +524338,CCSc1ccccc1C(=O)NCC1(c2ccsc2)CC1,318.09808,[M+H]+,20.0,test,CCSc1ccccc1C(=O)NCC1(c2ccsc2)CC1 +524339,CCSc1ccccc1C(=O)NCC1(c2ccsc2)CC1,318.09808,[M+H]+,60.0,test,CCSc1ccccc1C(=O)NCC1(c2ccsc2)CC1 +524340,CCSc1ccccc1C(=O)NCC1(c2ccsc2)CC1,318.09808,[M+H]+,15.0,test,CCSc1ccccc1C(=O)NCC1(c2ccsc2)CC1 +524341,CCSc1ccccc1C(=O)NCC1(c2ccsc2)CC1,318.09808,[M+H]+,20.0,test,CCSc1ccccc1C(=O)NCC1(c2ccsc2)CC1 +524342,CCSc1ccccc1C(=O)NCC1(c2ccsc2)CC1,318.09808,[M+H]+,60.0,test,CCSc1ccccc1C(=O)NCC1(c2ccsc2)CC1 +524343,CCSc1ccccc1C(=O)NCC1(c2ccsc2)CC1,318.09808,[M+H]+,20.0,test,CCSc1ccccc1C(=O)NCC1(c2ccsc2)CC1 +524344,CCSc1ccccc1C(=O)NCC1(c2ccsc2)CC1,318.09808,[M+H]+,15.0,test,CCSc1ccccc1C(=O)NCC1(c2ccsc2)CC1 +524345,O=c1ccc(C2CC2)nn1C1CCC(Nc2ncc(Br)cn2)CC1,390.0924,[M+H]+,20.0,test,O=c1ccc(C2CC2)nn1C1CCC(Nc2ncc(Br)cn2)CC1 +524346,O=c1ccc(C2CC2)nn1C1CCC(Nc2ncc(Br)cn2)CC1,390.0924,[M+H]+,20.0,test,O=c1ccc(C2CC2)nn1C1CCC(Nc2ncc(Br)cn2)CC1 +524347,O=c1ccc(C2CC2)nn1C1CCC(Nc2ncc(Br)cn2)CC1,390.0924,[M+H]+,60.0,test,O=c1ccc(C2CC2)nn1C1CCC(Nc2ncc(Br)cn2)CC1 +524348,O=c1ccc(C2CC2)nn1C1CCC(Nc2ncc(Br)cn2)CC1,390.0924,[M+H]+,30.0,test,O=c1ccc(C2CC2)nn1C1CCC(Nc2ncc(Br)cn2)CC1 +524349,O=c1ccc(C2CC2)nn1C1CCC(Nc2ncc(Br)cn2)CC1,390.0924,[M+H]+,20.0,test,O=c1ccc(C2CC2)nn1C1CCC(Nc2ncc(Br)cn2)CC1 +524350,O=C(Cn1cnnn1)N1CCN(C(=O)NC2CCc3c2cccc3Cl)CC1,434.1349,[M+FA]-,20.0,test,O=C(Cn1cnnn1)N1CCN(C(=O)NC2CCc3c(Cl)cccc32)CC1 +524351,O=C(Cn1cnnn1)N1CCN(C(=O)NC2CCc3c2cccc3Cl)CC1,434.1349,[M+FA]-,20.0,test,O=C(Cn1cnnn1)N1CCN(C(=O)NC2CCc3c(Cl)cccc32)CC1 +524352,O=C(Cn1cnnn1)N1CCN(C(=O)NC2CCc3c2cccc3Cl)CC1,434.1349,[M+FA]-,60.0,test,O=C(Cn1cnnn1)N1CCN(C(=O)NC2CCc3c(Cl)cccc32)CC1 +524353,O=C(Cn1cnnn1)N1CCN(C(=O)NC2CCc3c2cccc3Cl)CC1,434.1349,[M+FA]-,15.0,test,O=C(Cn1cnnn1)N1CCN(C(=O)NC2CCc3c(Cl)cccc32)CC1 +524354,O=C(Cn1cnnn1)N1CCN(C(=O)NC2CCc3c2cccc3Cl)CC1,434.1349,[M+FA]-,20.0,test,O=C(Cn1cnnn1)N1CCN(C(=O)NC2CCc3c(Cl)cccc32)CC1 +524355,O=C(Cn1cnnn1)N1CCN(C(=O)NC2CCc3c2cccc3Cl)CC1,390.14398,[M+H]+,20.0,test,O=C(Cn1cnnn1)N1CCN(C(=O)NC2CCc3c(Cl)cccc32)CC1 +524356,O=C(Cn1cnnn1)N1CCN(C(=O)NC2CCc3c2cccc3Cl)CC1,390.14398,[M+H]+,20.0,test,O=C(Cn1cnnn1)N1CCN(C(=O)NC2CCc3c(Cl)cccc32)CC1 +524357,O=C(Cn1cnnn1)N1CCN(C(=O)NC2CCc3c2cccc3Cl)CC1,390.14398,[M+H]+,60.0,test,O=C(Cn1cnnn1)N1CCN(C(=O)NC2CCc3c(Cl)cccc32)CC1 +524358,O=C(Cn1cnnn1)N1CCN(C(=O)NC2CCc3c2cccc3Cl)CC1,390.14398,[M+H]+,15.0,test,O=C(Cn1cnnn1)N1CCN(C(=O)NC2CCc3c(Cl)cccc32)CC1 +524359,O=C(Cn1cnnn1)N1CCN(C(=O)NC2CCc3c2cccc3Cl)CC1,390.14398,[M+H]+,20.0,test,O=C(Cn1cnnn1)N1CCN(C(=O)NC2CCc3c(Cl)cccc32)CC1 +524360,CN(Cc1nnc(-c2ccccc2O)o1)C1CCC(C(F)(F)F)CC1,356.15804,[M+H]+,20.0,test,CN(Cc1nnc(-c2ccccc2O)o1)C1CCC(C(F)(F)F)CC1 +524361,CN(Cc1nnc(-c2ccccc2O)o1)C1CCC(C(F)(F)F)CC1,356.15804,[M+H]+,20.0,test,CN(Cc1nnc(-c2ccccc2O)o1)C1CCC(C(F)(F)F)CC1 +524362,CN(Cc1nnc(-c2ccccc2O)o1)C1CCC(C(F)(F)F)CC1,356.15804,[M+H]+,60.0,test,CN(Cc1nnc(-c2ccccc2O)o1)C1CCC(C(F)(F)F)CC1 +524363,CN(Cc1nnc(-c2ccccc2O)o1)C1CCC(C(F)(F)F)CC1,356.15804,[M+H]+,15.0,test,CN(Cc1nnc(-c2ccccc2O)o1)C1CCC(C(F)(F)F)CC1 +524364,CN(Cc1nnc(-c2ccccc2O)o1)C1CCC(C(F)(F)F)CC1,356.15804,[M+H]+,20.0,test,CN(Cc1nnc(-c2ccccc2O)o1)C1CCC(C(F)(F)F)CC1 +524365,CN(Cc1nnc(-c2ccccc2O)o1)C1CCC(C(F)(F)F)CC1,356.15804,[M+H]+,60.0,test,CN(Cc1nnc(-c2ccccc2O)o1)C1CCC(C(F)(F)F)CC1 +524366,CN(Cc1nnc(-c2ccccc2O)o1)C1CCC(C(F)(F)F)CC1,356.15804,[M+H]+,15.0,test,CN(Cc1nnc(-c2ccccc2O)o1)C1CCC(C(F)(F)F)CC1 +524367,CN(Cc1nnc(-c2ccccc2O)o1)C1CCC(C(F)(F)F)CC1,356.15804,[M+H]+,20.0,test,CN(Cc1nnc(-c2ccccc2O)o1)C1CCC(C(F)(F)F)CC1 +524368,COc1ccc(C(C)(C)C)cc1NC(=O)c1cc(C(F)(F)F)nn1C,354.14349,[M-H]-,20.0,test,COc1ccc(C(C)(C)C)cc1NC(=O)c1cc(C(F)(F)F)nn1C +524369,COc1ccc(C(C)(C)C)cc1NC(=O)c1cc(C(F)(F)F)nn1C,354.14349,[M-H]-,20.0,test,COc1ccc(C(C)(C)C)cc1NC(=O)c1cc(C(F)(F)F)nn1C +524370,COc1ccc(C(C)(C)C)cc1NC(=O)c1cc(C(F)(F)F)nn1C,354.14349,[M-H]-,45.0,test,COc1ccc(C(C)(C)C)cc1NC(=O)c1cc(C(F)(F)F)nn1C +524371,COc1ccc(C(C)(C)C)cc1NC(=O)c1cc(C(F)(F)F)nn1C,354.14349,[M-H]-,60.0,test,COc1ccc(C(C)(C)C)cc1NC(=O)c1cc(C(F)(F)F)nn1C +524372,COc1ccc(C(C)(C)C)cc1NC(=O)c1cc(C(F)(F)F)nn1C,354.14349,[M-H]-,20.0,test,COc1ccc(C(C)(C)C)cc1NC(=O)c1cc(C(F)(F)F)nn1C +524373,Cc1cc(CN2CCCC(COc3ncccc3C(F)(F)F)C2)on1,356.15804,[M+H]+,20.0,test,Cc1cc(CN2CCCC(COc3ncccc3C(F)(F)F)C2)on1 +524374,Cc1cc(CN2CCCC(COc3ncccc3C(F)(F)F)C2)on1,356.15804,[M+H]+,20.0,test,Cc1cc(CN2CCCC(COc3ncccc3C(F)(F)F)C2)on1 +524375,Cc1cc(CN2CCCC(COc3ncccc3C(F)(F)F)C2)on1,356.15804,[M+H]+,60.0,test,Cc1cc(CN2CCCC(COc3ncccc3C(F)(F)F)C2)on1 +524376,Cc1cc(CN2CCCC(COc3ncccc3C(F)(F)F)C2)on1,356.15804,[M+H]+,30.0,test,Cc1cc(CN2CCCC(COc3ncccc3C(F)(F)F)C2)on1 +524377,Cc1cc(CN2CCCC(COc3ncccc3C(F)(F)F)C2)on1,356.15804,[M+H]+,20.0,test,Cc1cc(CN2CCCC(COc3ncccc3C(F)(F)F)C2)on1 +524378,Cc1cc(CN2CCCC(COc3ncccc3C(F)(F)F)C2)on1,356.15804,[M+H]+,60.0,test,Cc1cc(CN2CCCC(COc3ncccc3C(F)(F)F)C2)on1 +524379,Cc1cc(CN2CCCC(COc3ncccc3C(F)(F)F)C2)on1,356.15804,[M+H]+,30.0,test,Cc1cc(CN2CCCC(COc3ncccc3C(F)(F)F)C2)on1 +524380,Cc1cc(CN2CCCC(COc3ncccc3C(F)(F)F)C2)on1,356.15804,[M+H]+,20.0,test,Cc1cc(CN2CCCC(COc3ncccc3C(F)(F)F)C2)on1 +524381,O=C1CN(C2CN(C(=O)CCc3ccc(C(F)(F)F)cc3)C2)CCN1,356.15804,[M+H]+,20.0,test,O=C1CN(C2CN(C(=O)CCc3ccc(C(F)(F)F)cc3)C2)CCN1 +524382,O=C1CN(C2CN(C(=O)CCc3ccc(C(F)(F)F)cc3)C2)CCN1,356.15804,[M+H]+,20.0,test,O=C1CN(C2CN(C(=O)CCc3ccc(C(F)(F)F)cc3)C2)CCN1 +524383,O=C1CN(C2CN(C(=O)CCc3ccc(C(F)(F)F)cc3)C2)CCN1,356.15804,[M+H]+,60.0,test,O=C1CN(C2CN(C(=O)CCc3ccc(C(F)(F)F)cc3)C2)CCN1 +524384,O=C1CN(C2CN(C(=O)CCc3ccc(C(F)(F)F)cc3)C2)CCN1,356.15804,[M+H]+,15.0,test,O=C1CN(C2CN(C(=O)CCc3ccc(C(F)(F)F)cc3)C2)CCN1 +524385,O=C1CN(C2CN(C(=O)CCc3ccc(C(F)(F)F)cc3)C2)CCN1,356.15804,[M+H]+,20.0,test,O=C1CN(C2CN(C(=O)CCc3ccc(C(F)(F)F)cc3)C2)CCN1 +524386,O=C1CN(C2CN(C(=O)CCc3ccc(C(F)(F)F)cc3)C2)CCN1,356.15804,[M+H]+,20.0,test,O=C1CN(C2CN(C(=O)CCc3ccc(C(F)(F)F)cc3)C2)CCN1 +524387,O=C1CN(C2CN(C(=O)CCc3ccc(C(F)(F)F)cc3)C2)CCN1,356.15804,[M+H]+,15.0,test,O=C1CN(C2CN(C(=O)CCc3ccc(C(F)(F)F)cc3)C2)CCN1 +524388,O=C1CN(C2CN(C(=O)CCc3ccc(C(F)(F)F)cc3)C2)CCN1,356.15804,[M+H]+,60.0,test,O=C1CN(C2CN(C(=O)CCc3ccc(C(F)(F)F)cc3)C2)CCN1 +524389,Cc1ccccc1-c1nc(C(=O)N2CCOCC(C)C2)cs1,317.13182,[M+H]+,20.0,test,Cc1ccccc1-c1nc(C(=O)N2CCOCC(C)C2)cs1 +524390,Cc1ccccc1-c1nc(C(=O)N2CCOCC(C)C2)cs1,317.13182,[M+H]+,20.0,test,Cc1ccccc1-c1nc(C(=O)N2CCOCC(C)C2)cs1 +524391,Cc1ccccc1-c1nc(C(=O)N2CCOCC(C)C2)cs1,317.13182,[M+H]+,30.0,test,Cc1ccccc1-c1nc(C(=O)N2CCOCC(C)C2)cs1 +524392,Cc1ccccc1-c1nc(C(=O)N2CCOCC(C)C2)cs1,317.13182,[M+H]+,60.0,test,Cc1ccccc1-c1nc(C(=O)N2CCOCC(C)C2)cs1 +524393,Cc1ccccc1-c1nc(C(=O)N2CCOCC(C)C2)cs1,317.13182,[M+H]+,20.0,test,Cc1ccccc1-c1nc(C(=O)N2CCOCC(C)C2)cs1 +524394,Cc1ccccc1-c1nc(C(=O)N2CCOCC(C)C2)cs1,317.13182,[M+H]+,45.0,test,Cc1ccccc1-c1nc(C(=O)N2CCOCC(C)C2)cs1 +524395,Cc1ccccc1-c1nc(C(=O)N2CCOCC(C)C2)cs1,317.13182,[M+H]+,60.0,test,Cc1ccccc1-c1nc(C(=O)N2CCOCC(C)C2)cs1 +524396,Cc1ccccc1-c1nc(C(=O)N2CCOCC(C)C2)cs1,317.13182,[M+H]+,20.0,test,Cc1ccccc1-c1nc(C(=O)N2CCOCC(C)C2)cs1 +524397,COc1ccccc1-c1nc(C(=O)NC2CCCCC2)cs1,317.13182,[M+H]+,20.0,test,COc1ccccc1-c1nc(C(=O)NC2CCCCC2)cs1 +524398,COc1ccccc1-c1nc(C(=O)NC2CCCCC2)cs1,317.13182,[M+H]+,20.0,test,COc1ccccc1-c1nc(C(=O)NC2CCCCC2)cs1 +524399,COc1ccccc1-c1nc(C(=O)NC2CCCCC2)cs1,317.13182,[M+H]+,60.0,test,COc1ccccc1-c1nc(C(=O)NC2CCCCC2)cs1 +524400,COc1ccccc1-c1nc(C(=O)NC2CCCCC2)cs1,317.13182,[M+H]+,30.0,test,COc1ccccc1-c1nc(C(=O)NC2CCCCC2)cs1 +524401,COc1ccccc1-c1nc(C(=O)NC2CCCCC2)cs1,317.13182,[M+H]+,20.0,test,COc1ccccc1-c1nc(C(=O)NC2CCCCC2)cs1 +524402,COc1ccccc1-c1nc(C(=O)NC2CCCCC2)cs1,317.13182,[M+H]+,60.0,test,COc1ccccc1-c1nc(C(=O)NC2CCCCC2)cs1 +524403,COc1ccccc1-c1nc(C(=O)NC2CCCCC2)cs1,317.13182,[M+H]+,30.0,test,COc1ccccc1-c1nc(C(=O)NC2CCCCC2)cs1 +524404,COc1ccccc1-c1nc(C(=O)NC2CCCCC2)cs1,317.13182,[M+H]+,20.0,test,COc1ccccc1-c1nc(C(=O)NC2CCCCC2)cs1 +524405,CCOC(=O)c1c(N)sc2c1CCN(Cc1ccccc1)C2,317.13182,[M+H]+,20.0,test,CCOC(=O)c1c(N)sc2c1CCN(Cc1ccccc1)C2 +524406,CCOC(=O)c1c(N)sc2c1CCN(Cc1ccccc1)C2,317.13182,[M+H]+,20.0,test,CCOC(=O)c1c(N)sc2c1CCN(Cc1ccccc1)C2 +524407,CCOC(=O)c1c(N)sc2c1CCN(Cc1ccccc1)C2,317.13182,[M+H]+,15.0,test,CCOC(=O)c1c(N)sc2c1CCN(Cc1ccccc1)C2 +524408,CCOC(=O)c1c(N)sc2c1CCN(Cc1ccccc1)C2,317.13182,[M+H]+,60.0,test,CCOC(=O)c1c(N)sc2c1CCN(Cc1ccccc1)C2 +524409,CCOC(=O)c1c(N)sc2c1CCN(Cc1ccccc1)C2,317.13182,[M+H]+,30.0,test,CCOC(=O)c1c(N)sc2c1CCN(Cc1ccccc1)C2 +524410,CCOC(=O)c1c(N)sc2c1CCN(Cc1ccccc1)C2,317.13182,[M+H]+,20.0,test,CCOC(=O)c1c(N)sc2c1CCN(Cc1ccccc1)C2 +524411,CCOC(=O)c1c(N)sc2c1CCN(Cc1ccccc1)C2,317.13182,[M+H]+,60.0,test,CCOC(=O)c1c(N)sc2c1CCN(Cc1ccccc1)C2 +524412,CCOC(=O)c1c(N)sc2c1CCN(Cc1ccccc1)C2,317.13182,[M+H]+,20.0,test,CCOC(=O)c1c(N)sc2c1CCN(Cc1ccccc1)C2 +524413,CCOC(=O)c1c(N)sc2c1CCN(Cc1ccccc1)C2,317.13182,[M+H]+,20.0,test,CCOC(=O)c1c(N)sc2c1CCN(Cc1ccccc1)C2 +524414,CCOC(=O)c1c(N)sc2c1CCN(Cc1ccccc1)C2,317.13182,[M+H]+,20.0,test,CCOC(=O)c1c(N)sc2c1CCN(Cc1ccccc1)C2 +524415,CCOC(=O)c1c(N)sc2c1CCN(Cc1ccccc1)C2,317.13182,[M+H]+,60.0,test,CCOC(=O)c1c(N)sc2c1CCN(Cc1ccccc1)C2 +524416,CCOC(=O)c1c(N)sc2c1CCN(Cc1ccccc1)C2,317.13182,[M+H]+,15.0,test,CCOC(=O)c1c(N)sc2c1CCN(Cc1ccccc1)C2 +524417,CCOC(=O)c1c(N)sc2c1CCN(Cc1ccccc1)C2,317.13182,[M+H]+,20.0,test,CCOC(=O)c1c(N)sc2c1CCN(Cc1ccccc1)C2 +524418,CCOC(=O)c1c(N)sc2c1CCN(Cc1ccccc1)C2,317.13182,[M+H]+,60.0,test,CCOC(=O)c1c(N)sc2c1CCN(Cc1ccccc1)C2 +524419,CCOC(=O)c1c(N)sc2c1CCN(Cc1ccccc1)C2,317.13182,[M+H]+,15.0,test,CCOC(=O)c1c(N)sc2c1CCN(Cc1ccccc1)C2 +524420,CCOC(=O)c1c(N)sc2c1CCN(Cc1ccccc1)C2,317.13182,[M+H]+,20.0,test,CCOC(=O)c1c(N)sc2c1CCN(Cc1ccccc1)C2 +524421,COc1ccc(-c2nc(=S)c3c(CCCC3)n2CCO)cc1,361.12275,[M+FA]-,20.0,test,COc1ccc(-c2nc(=S)c3c(n2CCO)CCCC3)cc1 +524422,COc1ccc(-c2nc(=S)c3c(CCCC3)n2CCO)cc1,361.12275,[M+FA]-,20.0,test,COc1ccc(-c2nc(=S)c3c(n2CCO)CCCC3)cc1 +524423,COc1ccc(-c2nc(=S)c3c(CCCC3)n2CCO)cc1,361.12275,[M+FA]-,60.0,test,COc1ccc(-c2nc(=S)c3c(n2CCO)CCCC3)cc1 +524424,COc1ccc(-c2nc(=S)c3c(CCCC3)n2CCO)cc1,361.12275,[M+FA]-,15.0,test,COc1ccc(-c2nc(=S)c3c(n2CCO)CCCC3)cc1 +524425,COc1ccc(-c2nc(=S)c3c(CCCC3)n2CCO)cc1,361.12275,[M+FA]-,20.0,test,COc1ccc(-c2nc(=S)c3c(n2CCO)CCCC3)cc1 +524426,COc1ccc(-c2nc(=S)c3c(CCCC3)n2CCO)cc1,317.13182,[M+H]+,20.0,test,COc1ccc(-c2nc(=S)c3c(n2CCO)CCCC3)cc1 +524427,COc1ccc(-c2nc(=S)c3c(CCCC3)n2CCO)cc1,317.13182,[M+H]+,20.0,test,COc1ccc(-c2nc(=S)c3c(n2CCO)CCCC3)cc1 +524428,COc1ccc(-c2nc(=S)c3c(CCCC3)n2CCO)cc1,317.13182,[M+H]+,60.0,test,COc1ccc(-c2nc(=S)c3c(n2CCO)CCCC3)cc1 +524429,COc1ccc(-c2nc(=S)c3c(CCCC3)n2CCO)cc1,317.13182,[M+H]+,20.0,test,COc1ccc(-c2nc(=S)c3c(n2CCO)CCCC3)cc1 +524430,COc1ccc(-c2nc(=S)c3c(CCCC3)n2CCO)cc1,317.13182,[M+H]+,45.0,test,COc1ccc(-c2nc(=S)c3c(n2CCO)CCCC3)cc1 +524431,COc1ccc(-c2nc(=S)c3c(CCCC3)n2CCO)cc1,317.13182,[M+H]+,60.0,test,COc1ccc(-c2nc(=S)c3c(n2CCO)CCCC3)cc1 +524432,COc1ccc(-c2nc(=S)c3c(CCCC3)n2CCO)cc1,317.13182,[M+H]+,20.0,test,COc1ccc(-c2nc(=S)c3c(n2CCO)CCCC3)cc1 +524433,COc1ccc(-c2nc(=S)c3c(CCCC3)n2CCO)cc1,317.13182,[M+H]+,45.0,test,COc1ccc(-c2nc(=S)c3c(n2CCO)CCCC3)cc1 +524434,COc1ccc(OCCSc2nc(C)nc3c2CCC3)cc1,317.13182,[M+H]+,20.0,test,COc1ccc(OCCSc2nc(C)nc3c2CCC3)cc1 +524435,COc1ccc(OCCSc2nc(C)nc3c2CCC3)cc1,317.13182,[M+H]+,20.0,test,COc1ccc(OCCSc2nc(C)nc3c2CCC3)cc1 +524436,COc1ccc(OCCSc2nc(C)nc3c2CCC3)cc1,317.13182,[M+H]+,60.0,test,COc1ccc(OCCSc2nc(C)nc3c2CCC3)cc1 +524437,COc1ccc(OCCSc2nc(C)nc3c2CCC3)cc1,317.13182,[M+H]+,20.0,test,COc1ccc(OCCSc2nc(C)nc3c2CCC3)cc1 +524438,COc1ccc(OCCSc2nc(C)nc3c2CCC3)cc1,317.13182,[M+H]+,45.0,test,COc1ccc(OCCSc2nc(C)nc3c2CCC3)cc1 +524439,COc1ccc(OCCSc2nc(C)nc3c2CCC3)cc1,317.13182,[M+H]+,60.0,test,COc1ccc(OCCSc2nc(C)nc3c2CCC3)cc1 +524440,COc1ccc(OCCSc2nc(C)nc3c2CCC3)cc1,317.13182,[M+H]+,20.0,test,COc1ccc(OCCSc2nc(C)nc3c2CCC3)cc1 +524441,COc1ccc(OCCSc2nc(C)nc3c2CCC3)cc1,317.13182,[M+H]+,45.0,test,COc1ccc(OCCSc2nc(C)nc3c2CCC3)cc1 +524442,CCOc1ccc(NC(=O)CN2CCc3c(ccs3)C2)cc1,317.13182,[M+H]+,20.0,test,CCOc1ccc(NC(=O)CN2CCc3sccc3C2)cc1 +524443,CCOc1ccc(NC(=O)CN2CCc3c(ccs3)C2)cc1,317.13182,[M+H]+,20.0,test,CCOc1ccc(NC(=O)CN2CCc3sccc3C2)cc1 +524444,CCOc1ccc(NC(=O)CN2CCc3c(ccs3)C2)cc1,317.13182,[M+H]+,60.0,test,CCOc1ccc(NC(=O)CN2CCc3sccc3C2)cc1 +524445,CCOc1ccc(NC(=O)CN2CCc3c(ccs3)C2)cc1,317.13182,[M+H]+,30.0,test,CCOc1ccc(NC(=O)CN2CCc3sccc3C2)cc1 +524446,CCOc1ccc(NC(=O)CN2CCc3c(ccs3)C2)cc1,317.13182,[M+H]+,20.0,test,CCOc1ccc(NC(=O)CN2CCc3sccc3C2)cc1 +524447,CCOc1ccc(NC(=O)CN2CCc3c(ccs3)C2)cc1,317.13182,[M+H]+,60.0,test,CCOc1ccc(NC(=O)CN2CCc3sccc3C2)cc1 +524448,CCOc1ccc(NC(=O)CN2CCc3c(ccs3)C2)cc1,317.13182,[M+H]+,30.0,test,CCOc1ccc(NC(=O)CN2CCc3sccc3C2)cc1 +524449,CCOc1ccc(NC(=O)CN2CCc3c(ccs3)C2)cc1,317.13182,[M+H]+,20.0,test,CCOc1ccc(NC(=O)CN2CCc3sccc3C2)cc1 +524450,CC/C(=N/NC(=O)c1csc2c1CCCC2)c1ccc(C)o1,317.13182,[M+H]+,20.0,test,CC/C(=N/NC(=O)c1csc2c1CCCC2)c1ccc(C)o1 +524451,CC/C(=N/NC(=O)c1csc2c1CCCC2)c1ccc(C)o1,317.13182,[M+H]+,20.0,test,CC/C(=N/NC(=O)c1csc2c1CCCC2)c1ccc(C)o1 +524452,CC/C(=N/NC(=O)c1csc2c1CCCC2)c1ccc(C)o1,317.13182,[M+H]+,60.0,test,CC/C(=N/NC(=O)c1csc2c1CCCC2)c1ccc(C)o1 +524453,CC/C(=N/NC(=O)c1csc2c1CCCC2)c1ccc(C)o1,317.13182,[M+H]+,30.0,test,CC/C(=N/NC(=O)c1csc2c1CCCC2)c1ccc(C)o1 +524454,CC/C(=N/NC(=O)c1csc2c1CCCC2)c1ccc(C)o1,317.13182,[M+H]+,20.0,test,CC/C(=N/NC(=O)c1csc2c1CCCC2)c1ccc(C)o1 +524455,CC/C(=N/NC(=O)c1csc2c1CCCC2)c1ccc(C)o1,317.13182,[M+H]+,60.0,test,CC/C(=N/NC(=O)c1csc2c1CCCC2)c1ccc(C)o1 +524456,CC/C(=N/NC(=O)c1csc2c1CCCC2)c1ccc(C)o1,317.13182,[M+H]+,30.0,test,CC/C(=N/NC(=O)c1csc2c1CCCC2)c1ccc(C)o1 +524457,CC/C(=N/NC(=O)c1csc2c1CCCC2)c1ccc(C)o1,317.13182,[M+H]+,20.0,test,CC/C(=N/NC(=O)c1csc2c1CCCC2)c1ccc(C)o1 +524458,CN(Cc1cc2c(cc1)OCCO2)Cc1csc(C2CC2)n1,317.13182,[M+H]+,20.0,test,CN(Cc1ccc2c(c1)OCCO2)Cc1csc(C2CC2)n1 +524459,CN(Cc1cc2c(cc1)OCCO2)Cc1csc(C2CC2)n1,317.13182,[M+H]+,20.0,test,CN(Cc1ccc2c(c1)OCCO2)Cc1csc(C2CC2)n1 +524460,CN(Cc1cc2c(cc1)OCCO2)Cc1csc(C2CC2)n1,317.13182,[M+H]+,60.0,test,CN(Cc1ccc2c(c1)OCCO2)Cc1csc(C2CC2)n1 +524461,CN(Cc1cc2c(cc1)OCCO2)Cc1csc(C2CC2)n1,317.13182,[M+H]+,30.0,test,CN(Cc1ccc2c(c1)OCCO2)Cc1csc(C2CC2)n1 +524462,CN(Cc1cc2c(cc1)OCCO2)Cc1csc(C2CC2)n1,317.13182,[M+H]+,20.0,test,CN(Cc1ccc2c(c1)OCCO2)Cc1csc(C2CC2)n1 +524463,CN(Cc1cc2c(cc1)OCCO2)Cc1csc(C2CC2)n1,317.13182,[M+H]+,60.0,test,CN(Cc1ccc2c(c1)OCCO2)Cc1csc(C2CC2)n1 +524464,CN(Cc1cc2c(cc1)OCCO2)Cc1csc(C2CC2)n1,317.13182,[M+H]+,30.0,test,CN(Cc1ccc2c(c1)OCCO2)Cc1csc(C2CC2)n1 +524465,CN(Cc1cc2c(cc1)OCCO2)Cc1csc(C2CC2)n1,317.13182,[M+H]+,20.0,test,CN(Cc1ccc2c(c1)OCCO2)Cc1csc(C2CC2)n1 +524466,CSc1ccc(C(O)CNC(=O)NCc2ccccc2)cc1,361.12275,[M+FA]-,20.0,test,CSc1ccc(C(O)CNC(=O)NCc2ccccc2)cc1 +524467,CSc1ccc(C(O)CNC(=O)NCc2ccccc2)cc1,361.12275,[M+FA]-,20.0,test,CSc1ccc(C(O)CNC(=O)NCc2ccccc2)cc1 +524468,CSc1ccc(C(O)CNC(=O)NCc2ccccc2)cc1,361.12275,[M+FA]-,60.0,test,CSc1ccc(C(O)CNC(=O)NCc2ccccc2)cc1 +524469,CSc1ccc(C(O)CNC(=O)NCc2ccccc2)cc1,361.12275,[M+FA]-,15.0,test,CSc1ccc(C(O)CNC(=O)NCc2ccccc2)cc1 +524470,CSc1ccc(C(O)CNC(=O)NCc2ccccc2)cc1,361.12275,[M+FA]-,20.0,test,CSc1ccc(C(O)CNC(=O)NCc2ccccc2)cc1 +524471,CSc1ccc(C(O)CNC(=O)NCc2ccccc2)cc1,361.12275,[M+FA]-,15.0,test,CSc1ccc(C(O)CNC(=O)NCc2ccccc2)cc1 +524472,CSc1ccc(C(O)CNC(=O)NCc2ccccc2)cc1,361.12275,[M+FA]-,20.0,test,CSc1ccc(C(O)CNC(=O)NCc2ccccc2)cc1 +524473,CSc1ccc(C(O)CNC(=O)NCc2ccccc2)cc1,361.12275,[M+FA]-,60.0,test,CSc1ccc(C(O)CNC(=O)NCc2ccccc2)cc1 +524474,Cc1ccc(OCCCSc2nc(=O)c3c([nH]2)CCC3)cc1,315.11727,[M-H]-,20.0,test,Cc1ccc(OCCCSc2nc(=O)c3c([nH]2)CCC3)cc1 +524475,Cc1ccc(OCCCSc2nc(=O)c3c([nH]2)CCC3)cc1,315.11727,[M-H]-,20.0,test,Cc1ccc(OCCCSc2nc(=O)c3c([nH]2)CCC3)cc1 +524476,Cc1ccc(OCCCSc2nc(=O)c3c([nH]2)CCC3)cc1,315.11727,[M-H]-,60.0,test,Cc1ccc(OCCCSc2nc(=O)c3c([nH]2)CCC3)cc1 +524477,Cc1ccc(OCCCSc2nc(=O)c3c([nH]2)CCC3)cc1,315.11727,[M-H]-,30.0,test,Cc1ccc(OCCCSc2nc(=O)c3c([nH]2)CCC3)cc1 +524478,Cc1ccc(OCCCSc2nc(=O)c3c([nH]2)CCC3)cc1,315.11727,[M-H]-,20.0,test,Cc1ccc(OCCCSc2nc(=O)c3c([nH]2)CCC3)cc1 +524479,CC(Cc1ccc2c(c1)CCO2)NC(=O)NCc1cccs1,361.12275,[M+FA]-,60.0,test,CC(Cc1ccc2c(c1)CCO2)NC(=O)NCc1cccs1 +524480,CC(Cc1ccc2c(c1)CCO2)NC(=O)NCc1cccs1,361.12275,[M+FA]-,15.0,test,CC(Cc1ccc2c(c1)CCO2)NC(=O)NCc1cccs1 +524481,CC(Cc1ccc2c(c1)CCO2)NC(=O)NCc1cccs1,361.12275,[M+FA]-,20.0,test,CC(Cc1ccc2c(c1)CCO2)NC(=O)NCc1cccs1 +524482,CSc1ccc(C(O)CNC(=O)Nc2ccccc2C)cc1,315.11727,[M-H]-,20.0,test,CSc1ccc(C(O)CNC(=O)Nc2ccccc2C)cc1 +524483,CSc1ccc(C(O)CNC(=O)Nc2ccccc2C)cc1,315.11727,[M-H]-,20.0,test,CSc1ccc(C(O)CNC(=O)Nc2ccccc2C)cc1 +524484,CSc1ccc(C(O)CNC(=O)Nc2ccccc2C)cc1,315.11727,[M-H]-,60.0,test,CSc1ccc(C(O)CNC(=O)Nc2ccccc2C)cc1 +524485,CSc1ccc(C(O)CNC(=O)Nc2ccccc2C)cc1,315.11727,[M-H]-,15.0,test,CSc1ccc(C(O)CNC(=O)Nc2ccccc2C)cc1 +524486,CSc1ccc(C(O)CNC(=O)Nc2ccccc2C)cc1,315.11727,[M-H]-,20.0,test,CSc1ccc(C(O)CNC(=O)Nc2ccccc2C)cc1 +524487,CSc1ccc(C(O)CNC(=O)Nc2ccccc2C)cc1,351.09395,[M+Cl]-,20.0,test,CSc1ccc(C(O)CNC(=O)Nc2ccccc2C)cc1 +524488,CSc1ccc(C(O)CNC(=O)Nc2ccccc2C)cc1,351.09395,[M+Cl]-,20.0,test,CSc1ccc(C(O)CNC(=O)Nc2ccccc2C)cc1 +524489,CSc1ccc(C(O)CNC(=O)Nc2ccccc2C)cc1,351.09395,[M+Cl]-,60.0,test,CSc1ccc(C(O)CNC(=O)Nc2ccccc2C)cc1 +524490,CSc1ccc(C(O)CNC(=O)Nc2ccccc2C)cc1,351.09395,[M+Cl]-,15.0,test,CSc1ccc(C(O)CNC(=O)Nc2ccccc2C)cc1 +524491,CSc1ccc(C(O)CNC(=O)Nc2ccccc2C)cc1,351.09395,[M+Cl]-,20.0,test,CSc1ccc(C(O)CNC(=O)Nc2ccccc2C)cc1 +524492,CSc1ccc(C(O)CNC(=O)Nc2ccccc2C)cc1,361.12275,[M+FA]-,20.0,test,CSc1ccc(C(O)CNC(=O)Nc2ccccc2C)cc1 +524493,CSc1ccc(C(O)CNC(=O)Nc2ccccc2C)cc1,361.12275,[M+FA]-,20.0,test,CSc1ccc(C(O)CNC(=O)Nc2ccccc2C)cc1 +524494,CSc1ccc(C(O)CNC(=O)Nc2ccccc2C)cc1,361.12275,[M+FA]-,60.0,test,CSc1ccc(C(O)CNC(=O)Nc2ccccc2C)cc1 +524495,CSc1ccc(C(O)CNC(=O)Nc2ccccc2C)cc1,361.12275,[M+FA]-,15.0,test,CSc1ccc(C(O)CNC(=O)Nc2ccccc2C)cc1 +524496,CSc1ccc(C(O)CNC(=O)Nc2ccccc2C)cc1,361.12275,[M+FA]-,20.0,test,CSc1ccc(C(O)CNC(=O)Nc2ccccc2C)cc1 +524497,CSc1ccc(C(O)CNC(=O)Nc2ccccc2C)cc1,361.12275,[M+FA]-,20.0,test,CSc1ccc(C(O)CNC(=O)Nc2ccccc2C)cc1 +524498,CSc1ccc(C(O)CNC(=O)Nc2ccccc2C)cc1,361.12275,[M+FA]-,15.0,test,CSc1ccc(C(O)CNC(=O)Nc2ccccc2C)cc1 +524499,CSc1ccc(C(O)CNC(=O)Nc2ccccc2C)cc1,361.12275,[M+FA]-,60.0,test,CSc1ccc(C(O)CNC(=O)Nc2ccccc2C)cc1 +524500,COc1ccc(-c2nc(=S)c3c(n2CCO)CCCC3)cc1,361.12275,[M+FA]-,20.0,test,COc1ccc(-c2nc(=S)c3c(n2CCO)CCCC3)cc1 +524501,COc1ccc(-c2nc(=S)c3c(n2CCO)CCCC3)cc1,361.12275,[M+FA]-,20.0,test,COc1ccc(-c2nc(=S)c3c(n2CCO)CCCC3)cc1 +524502,COc1ccc(-c2nc(=S)c3c(n2CCO)CCCC3)cc1,361.12275,[M+FA]-,60.0,test,COc1ccc(-c2nc(=S)c3c(n2CCO)CCCC3)cc1 +524503,COc1ccc(-c2nc(=S)c3c(n2CCO)CCCC3)cc1,361.12275,[M+FA]-,15.0,test,COc1ccc(-c2nc(=S)c3c(n2CCO)CCCC3)cc1 +524504,COc1ccc(-c2nc(=S)c3c(n2CCO)CCCC3)cc1,361.12275,[M+FA]-,20.0,test,COc1ccc(-c2nc(=S)c3c(n2CCO)CCCC3)cc1 +524505,COc1ccc(-c2nc(=S)c3c(n2CCO)CCCC3)cc1,361.12275,[M+FA]-,15.0,test,COc1ccc(-c2nc(=S)c3c(n2CCO)CCCC3)cc1 +524506,COc1ccc(-c2nc(=S)c3c(n2CCO)CCCC3)cc1,361.12275,[M+FA]-,20.0,test,COc1ccc(-c2nc(=S)c3c(n2CCO)CCCC3)cc1 +524507,COc1ccc(-c2nc(=S)c3c(n2CCO)CCCC3)cc1,361.12275,[M+FA]-,60.0,test,COc1ccc(-c2nc(=S)c3c(n2CCO)CCCC3)cc1 +524508,CSc1ccc(C(O)CNC(=O)NCc2ccccc2)cc1,299.12126,[M+H-H2O]+,20.0,test,CSc1ccc(C(O)CNC(=O)NCc2ccccc2)cc1 +524509,CSc1ccc(C(O)CNC(=O)NCc2ccccc2)cc1,299.12126,[M+H-H2O]+,20.0,test,CSc1ccc(C(O)CNC(=O)NCc2ccccc2)cc1 +524510,CSc1ccc(C(O)CNC(=O)NCc2ccccc2)cc1,299.12126,[M+H-H2O]+,60.0,test,CSc1ccc(C(O)CNC(=O)NCc2ccccc2)cc1 +524511,CSc1ccc(C(O)CNC(=O)NCc2ccccc2)cc1,299.12126,[M+H-H2O]+,15.0,test,CSc1ccc(C(O)CNC(=O)NCc2ccccc2)cc1 +524512,CSc1ccc(C(O)CNC(=O)NCc2ccccc2)cc1,299.12126,[M+H-H2O]+,20.0,test,CSc1ccc(C(O)CNC(=O)NCc2ccccc2)cc1 +524513,CSc1ccc(C(O)CNC(=O)NCc2ccccc2)cc1,317.13182,[M+H]+,15.0,test,CSc1ccc(C(O)CNC(=O)NCc2ccccc2)cc1 +524514,CSc1ccc(C(O)CNC(=O)NCc2ccccc2)cc1,317.13182,[M+H]+,15.0,test,CSc1ccc(C(O)CNC(=O)NCc2ccccc2)cc1 +524515,CSc1ccc(C(O)CNC(=O)NCc2ccccc2)cc1,317.13182,[M+H]+,20.0,test,CSc1ccc(C(O)CNC(=O)NCc2ccccc2)cc1 +524516,CSc1ccc(C(O)CNC(=O)NCc2ccccc2)cc1,317.13182,[M+H]+,60.0,test,CSc1ccc(C(O)CNC(=O)NCc2ccccc2)cc1 +524517,CSc1ccc(C(O)CNC(=O)NCc2ccccc2)cc1,317.13182,[M+H]+,15.0,test,CSc1ccc(C(O)CNC(=O)NCc2ccccc2)cc1 +524518,COc1ccc(-c2nc(=S)c3c(n2CCO)CCCC3)cc1,317.13182,[M+H]+,20.0,test,COc1ccc(-c2nc(=S)c3c(n2CCO)CCCC3)cc1 +524519,COc1ccc(-c2nc(=S)c3c(n2CCO)CCCC3)cc1,317.13182,[M+H]+,20.0,test,COc1ccc(-c2nc(=S)c3c(n2CCO)CCCC3)cc1 +524520,COc1ccc(-c2nc(=S)c3c(n2CCO)CCCC3)cc1,317.13182,[M+H]+,45.0,test,COc1ccc(-c2nc(=S)c3c(n2CCO)CCCC3)cc1 +524521,COc1ccc(-c2nc(=S)c3c(n2CCO)CCCC3)cc1,317.13182,[M+H]+,60.0,test,COc1ccc(-c2nc(=S)c3c(n2CCO)CCCC3)cc1 +524522,COc1ccc(-c2nc(=S)c3c(n2CCO)CCCC3)cc1,317.13182,[M+H]+,20.0,test,COc1ccc(-c2nc(=S)c3c(n2CCO)CCCC3)cc1 +524523,COc1ccc(-c2nc(=S)c3c(n2CCO)CCCC3)cc1,317.13182,[M+H]+,60.0,test,COc1ccc(-c2nc(=S)c3c(n2CCO)CCCC3)cc1 +524524,COc1ccc(-c2nc(=S)c3c(n2CCO)CCCC3)cc1,317.13182,[M+H]+,20.0,test,COc1ccc(-c2nc(=S)c3c(n2CCO)CCCC3)cc1 +524525,CC(C)(C)c1ccc(C(=O)NC(=S)NCc2ccco2)cc1,317.13182,[M+H]+,20.0,test,CC(C)(C)c1ccc(C(=O)NC(=S)NCc2ccco2)cc1 +524526,CC(C)(C)c1ccc(C(=O)NC(=S)NCc2ccco2)cc1,317.13182,[M+H]+,60.0,test,CC(C)(C)c1ccc(C(=O)NC(=S)NCc2ccco2)cc1 +524527,CC(C)(C)c1ccc(C(=O)NC(=S)NCc2ccco2)cc1,317.13182,[M+H]+,15.0,test,CC(C)(C)c1ccc(C(=O)NC(=S)NCc2ccco2)cc1 +524528,CC(C)(C)c1ccc(C(=O)NC(=S)NCc2ccco2)cc1,317.13182,[M+H]+,20.0,test,CC(C)(C)c1ccc(C(=O)NC(=S)NCc2ccco2)cc1 +524529,O=C(Cc1cccs1)NC1CCC(Oc2ccccn2)CC1,317.13182,[M+H]+,20.0,test,O=C(Cc1cccs1)NC1CCC(Oc2ccccn2)CC1 +524530,O=C(Cc1cccs1)NC1CCC(Oc2ccccn2)CC1,317.13182,[M+H]+,20.0,test,O=C(Cc1cccs1)NC1CCC(Oc2ccccn2)CC1 +524531,O=C(Cc1cccs1)NC1CCC(Oc2ccccn2)CC1,317.13182,[M+H]+,60.0,test,O=C(Cc1cccs1)NC1CCC(Oc2ccccn2)CC1 +524532,O=C(Cc1cccs1)NC1CCC(Oc2ccccn2)CC1,317.13182,[M+H]+,15.0,test,O=C(Cc1cccs1)NC1CCC(Oc2ccccn2)CC1 +524533,O=C(Cc1cccs1)NC1CCC(Oc2ccccn2)CC1,317.13182,[M+H]+,20.0,test,O=C(Cc1cccs1)NC1CCC(Oc2ccccn2)CC1 +524534,O=C(CSC1CCCC1)NCc1ccnc(-c2ccco2)c1,317.13182,[M+H]+,20.0,test,O=C(CSC1CCCC1)NCc1ccnc(-c2ccco2)c1 +524535,O=C(CSC1CCCC1)NCc1ccnc(-c2ccco2)c1,317.13182,[M+H]+,20.0,test,O=C(CSC1CCCC1)NCc1ccnc(-c2ccco2)c1 +524536,O=C(CSC1CCCC1)NCc1ccnc(-c2ccco2)c1,317.13182,[M+H]+,45.0,test,O=C(CSC1CCCC1)NCc1ccnc(-c2ccco2)c1 +524537,O=C(CSC1CCCC1)NCc1ccnc(-c2ccco2)c1,317.13182,[M+H]+,60.0,test,O=C(CSC1CCCC1)NCc1ccnc(-c2ccco2)c1 +524538,O=C(CSC1CCCC1)NCc1ccnc(-c2ccco2)c1,317.13182,[M+H]+,20.0,test,O=C(CSC1CCCC1)NCc1ccnc(-c2ccco2)c1 +524539,CC/C(=N/NC(=O)c1csc2c1CCCC2)c1ccc(C)o1,317.13182,[M+H]+,20.0,test,CC/C(=N/NC(=O)c1csc2c1CCCC2)c1ccc(C)o1 +524540,CC/C(=N/NC(=O)c1csc2c1CCCC2)c1ccc(C)o1,317.13182,[M+H]+,20.0,test,CC/C(=N/NC(=O)c1csc2c1CCCC2)c1ccc(C)o1 +524541,CC/C(=N/NC(=O)c1csc2c1CCCC2)c1ccc(C)o1,317.13182,[M+H]+,60.0,test,CC/C(=N/NC(=O)c1csc2c1CCCC2)c1ccc(C)o1 +524542,CC/C(=N/NC(=O)c1csc2c1CCCC2)c1ccc(C)o1,317.13182,[M+H]+,30.0,test,CC/C(=N/NC(=O)c1csc2c1CCCC2)c1ccc(C)o1 +524543,CC/C(=N/NC(=O)c1csc2c1CCCC2)c1ccc(C)o1,317.13182,[M+H]+,20.0,test,CC/C(=N/NC(=O)c1csc2c1CCCC2)c1ccc(C)o1 +524544,Cc1cccc(OC2CCN(C(=O)Cc3cccs3)CC2)n1,317.13182,[M+H]+,20.0,test,Cc1cccc(OC2CCN(C(=O)Cc3cccs3)CC2)n1 +524545,Cc1cccc(OC2CCN(C(=O)Cc3cccs3)CC2)n1,317.13182,[M+H]+,20.0,test,Cc1cccc(OC2CCN(C(=O)Cc3cccs3)CC2)n1 +524546,Cc1cccc(OC2CCN(C(=O)Cc3cccs3)CC2)n1,317.13182,[M+H]+,60.0,test,Cc1cccc(OC2CCN(C(=O)Cc3cccs3)CC2)n1 +524547,Cc1cccc(OC2CCN(C(=O)Cc3cccs3)CC2)n1,317.13182,[M+H]+,30.0,test,Cc1cccc(OC2CCN(C(=O)Cc3cccs3)CC2)n1 +524548,Cc1cccc(OC2CCN(C(=O)Cc3cccs3)CC2)n1,317.13182,[M+H]+,20.0,test,Cc1cccc(OC2CCN(C(=O)Cc3cccs3)CC2)n1 +524549,Cc1cccc(OC2CCN(C(=O)Cc3cccs3)CC2)n1,317.13182,[M+H]+,20.0,test,Cc1cccc(OC2CCN(C(=O)Cc3cccs3)CC2)n1 +524550,Cc1cccc(OC2CCN(C(=O)Cc3cccs3)CC2)n1,317.13182,[M+H]+,30.0,test,Cc1cccc(OC2CCN(C(=O)Cc3cccs3)CC2)n1 +524551,Cc1cccc(OC2CCN(C(=O)Cc3cccs3)CC2)n1,317.13182,[M+H]+,60.0,test,Cc1cccc(OC2CCN(C(=O)Cc3cccs3)CC2)n1 +524552,Cc1nc(COc2ccccc2)sc1C(=O)NC1CCCC1,317.13182,[M+H]+,20.0,test,Cc1nc(COc2ccccc2)sc1C(=O)NC1CCCC1 +524553,Cc1nc(COc2ccccc2)sc1C(=O)NC1CCCC1,317.13182,[M+H]+,20.0,test,Cc1nc(COc2ccccc2)sc1C(=O)NC1CCCC1 +524554,Cc1nc(COc2ccccc2)sc1C(=O)NC1CCCC1,317.13182,[M+H]+,60.0,test,Cc1nc(COc2ccccc2)sc1C(=O)NC1CCCC1 +524555,Cc1nc(COc2ccccc2)sc1C(=O)NC1CCCC1,317.13182,[M+H]+,30.0,test,Cc1nc(COc2ccccc2)sc1C(=O)NC1CCCC1 +524556,Cc1nc(COc2ccccc2)sc1C(=O)NC1CCCC1,317.13182,[M+H]+,20.0,test,Cc1nc(COc2ccccc2)sc1C(=O)NC1CCCC1 +524557,Cc1nc(COc2ccccc2)sc1C(=O)NC1CCCC1,317.13182,[M+H]+,30.0,test,Cc1nc(COc2ccccc2)sc1C(=O)NC1CCCC1 +524558,Cc1nc(COc2ccccc2)sc1C(=O)NC1CCCC1,317.13182,[M+H]+,60.0,test,Cc1nc(COc2ccccc2)sc1C(=O)NC1CCCC1 +524559,Cc1nc(COc2ccccc2)sc1C(=O)NC1CCCC1,317.13182,[M+H]+,20.0,test,Cc1nc(COc2ccccc2)sc1C(=O)NC1CCCC1 +524560,Cc1cccc(OCC(=O)Nc2nc3c(s2)CCC(C)C3)c1,317.13182,[M+H]+,45.0,test,Cc1cccc(OCC(=O)Nc2nc3c(s2)CCC(C)C3)c1 +524561,Cc1cccc(OCC(=O)Nc2nc3c(s2)CCC(C)C3)c1,317.13182,[M+H]+,45.0,test,Cc1cccc(OCC(=O)Nc2nc3c(s2)CCC(C)C3)c1 +524562,Cc1cccc(OCC(=O)Nc2nc3c(s2)CCC(C)C3)c1,317.13182,[M+H]+,45.0,test,Cc1cccc(OCC(=O)Nc2nc3c(s2)CCC(C)C3)c1 +524563,Cc1cccc(OCC(=O)Nc2nc3c(s2)CCC(C)C3)c1,317.13182,[M+H]+,20.0,test,Cc1cccc(OCC(=O)Nc2nc3c(s2)CCC(C)C3)c1 +524564,Cc1cccc(OCC(=O)Nc2nc3c(s2)CCC(C)C3)c1,317.13182,[M+H]+,60.0,test,Cc1cccc(OCC(=O)Nc2nc3c(s2)CCC(C)C3)c1 +524565,CCOc1ccc(NC(=O)CN2CCc3sccc3C2)cc1,317.13182,[M+H]+,20.0,test,CCOc1ccc(NC(=O)CN2CCc3sccc3C2)cc1 +524566,CCOc1ccc(NC(=O)CN2CCc3sccc3C2)cc1,317.13182,[M+H]+,20.0,test,CCOc1ccc(NC(=O)CN2CCc3sccc3C2)cc1 +524567,CCOc1ccc(NC(=O)CN2CCc3sccc3C2)cc1,317.13182,[M+H]+,60.0,test,CCOc1ccc(NC(=O)CN2CCc3sccc3C2)cc1 +524568,CCOc1ccc(NC(=O)CN2CCc3sccc3C2)cc1,317.13182,[M+H]+,30.0,test,CCOc1ccc(NC(=O)CN2CCc3sccc3C2)cc1 +524569,CCOc1ccc(NC(=O)CN2CCc3sccc3C2)cc1,317.13182,[M+H]+,20.0,test,CCOc1ccc(NC(=O)CN2CCc3sccc3C2)cc1 +524570,CCOc1ccc(NC(=O)CN2CCc3sccc3C2)cc1,317.13182,[M+H]+,30.0,test,CCOc1ccc(NC(=O)CN2CCc3sccc3C2)cc1 +524571,CCOc1ccc(NC(=O)CN2CCc3sccc3C2)cc1,317.13182,[M+H]+,60.0,test,CCOc1ccc(NC(=O)CN2CCc3sccc3C2)cc1 +524572,CCOc1ccc(NC(=O)CN2CCc3sccc3C2)cc1,317.13182,[M+H]+,20.0,test,CCOc1ccc(NC(=O)CN2CCc3sccc3C2)cc1 +524573,Cc1ccc(OCCCSc2nc(=O)c3c([nH]2)CCC3)cc1,317.13182,[M+H]+,30.0,test,Cc1ccc(OCCCSc2nc(=O)c3c([nH]2)CCC3)cc1 +524574,Cc1ccc(OCCCSc2nc(=O)c3c([nH]2)CCC3)cc1,317.13182,[M+H]+,30.0,test,Cc1ccc(OCCCSc2nc(=O)c3c([nH]2)CCC3)cc1 +524575,Cc1ccc(OCCCSc2nc(=O)c3c([nH]2)CCC3)cc1,317.13182,[M+H]+,20.0,test,Cc1ccc(OCCCSc2nc(=O)c3c([nH]2)CCC3)cc1 +524576,Cc1ccc(OCCCSc2nc(=O)c3c([nH]2)CCC3)cc1,317.13182,[M+H]+,30.0,test,Cc1ccc(OCCCSc2nc(=O)c3c([nH]2)CCC3)cc1 +524577,Cc1ccc(OCCCSc2nc(=O)c3c([nH]2)CCC3)cc1,317.13182,[M+H]+,30.0,test,Cc1ccc(OCCCSc2nc(=O)c3c([nH]2)CCC3)cc1 +524578,COc1ccc(OCCSc2nc(C)nc3c2CCC3)cc1,317.13182,[M+H]+,20.0,test,COc1ccc(OCCSc2nc(C)nc3c2CCC3)cc1 +524579,COc1ccc(OCCSc2nc(C)nc3c2CCC3)cc1,317.13182,[M+H]+,20.0,test,COc1ccc(OCCSc2nc(C)nc3c2CCC3)cc1 +524580,COc1ccc(OCCSc2nc(C)nc3c2CCC3)cc1,317.13182,[M+H]+,45.0,test,COc1ccc(OCCSc2nc(C)nc3c2CCC3)cc1 +524581,COc1ccc(OCCSc2nc(C)nc3c2CCC3)cc1,317.13182,[M+H]+,60.0,test,COc1ccc(OCCSc2nc(C)nc3c2CCC3)cc1 +524582,COc1ccc(OCCSc2nc(C)nc3c2CCC3)cc1,317.13182,[M+H]+,20.0,test,COc1ccc(OCCSc2nc(C)nc3c2CCC3)cc1 +524583,COc1ccc(OCCSc2nc(C)nc3c2CCC3)cc1,317.13182,[M+H]+,60.0,test,COc1ccc(OCCSc2nc(C)nc3c2CCC3)cc1 +524584,COc1ccc(OCCSc2nc(C)nc3c2CCC3)cc1,317.13182,[M+H]+,45.0,test,COc1ccc(OCCSc2nc(C)nc3c2CCC3)cc1 +524585,COc1ccc(OCCSc2nc(C)nc3c2CCC3)cc1,317.13182,[M+H]+,20.0,test,COc1ccc(OCCSc2nc(C)nc3c2CCC3)cc1 +524586,CC(Cc1ccc2c(c1)CCO2)NC(=O)NCc1cccs1,317.13182,[M+H]+,20.0,test,CC(Cc1ccc2c(c1)CCO2)NC(=O)NCc1cccs1 +524587,CC(Cc1ccc2c(c1)CCO2)NC(=O)NCc1cccs1,317.13182,[M+H]+,20.0,test,CC(Cc1ccc2c(c1)CCO2)NC(=O)NCc1cccs1 +524588,CC(Cc1ccc2c(c1)CCO2)NC(=O)NCc1cccs1,317.13182,[M+H]+,60.0,test,CC(Cc1ccc2c(c1)CCO2)NC(=O)NCc1cccs1 +524589,CC(Cc1ccc2c(c1)CCO2)NC(=O)NCc1cccs1,317.13182,[M+H]+,15.0,test,CC(Cc1ccc2c(c1)CCO2)NC(=O)NCc1cccs1 +524590,CC(Cc1ccc2c(c1)CCO2)NC(=O)NCc1cccs1,317.13182,[M+H]+,20.0,test,CC(Cc1ccc2c(c1)CCO2)NC(=O)NCc1cccs1 +524591,CC(Cc1ccc2c(c1)CCO2)NC(=O)NCc1cccs1,334.15837,[M+NH4]+,20.0,test,CC(Cc1ccc2c(c1)CCO2)NC(=O)NCc1cccs1 +524592,CC(Cc1ccc2c(c1)CCO2)NC(=O)NCc1cccs1,334.15837,[M+NH4]+,20.0,test,CC(Cc1ccc2c(c1)CCO2)NC(=O)NCc1cccs1 +524593,CC(Cc1ccc2c(c1)CCO2)NC(=O)NCc1cccs1,334.15837,[M+NH4]+,60.0,test,CC(Cc1ccc2c(c1)CCO2)NC(=O)NCc1cccs1 +524594,CC(Cc1ccc2c(c1)CCO2)NC(=O)NCc1cccs1,334.15837,[M+NH4]+,30.0,test,CC(Cc1ccc2c(c1)CCO2)NC(=O)NCc1cccs1 +524595,CC(Cc1ccc2c(c1)CCO2)NC(=O)NCc1cccs1,334.15837,[M+NH4]+,20.0,test,CC(Cc1ccc2c(c1)CCO2)NC(=O)NCc1cccs1 +524596,CC(Cc1ccc2c(c1)CCO2)NC(=O)NCc1cccs1,334.15837,[M+NH4]+,30.0,test,CC(Cc1ccc2c(c1)CCO2)NC(=O)NCc1cccs1 +524597,CC(Cc1ccc2c(c1)CCO2)NC(=O)NCc1cccs1,334.15837,[M+NH4]+,20.0,test,CC(Cc1ccc2c(c1)CCO2)NC(=O)NCc1cccs1 +524598,CC(Cc1ccc2c(c1)CCO2)NC(=O)NCc1cccs1,334.15837,[M+NH4]+,60.0,test,CC(Cc1ccc2c(c1)CCO2)NC(=O)NCc1cccs1 +524599,CSc1ccc(C(O)CNC(=O)Nc2ccccc2C)cc1,299.12126,[M+H-H2O]+,20.0,test,CSc1ccc(C(O)CNC(=O)Nc2ccccc2C)cc1 +524600,CSc1ccc(C(O)CNC(=O)Nc2ccccc2C)cc1,299.12126,[M+H-H2O]+,20.0,test,CSc1ccc(C(O)CNC(=O)Nc2ccccc2C)cc1 +524601,CSc1ccc(C(O)CNC(=O)Nc2ccccc2C)cc1,299.12126,[M+H-H2O]+,60.0,test,CSc1ccc(C(O)CNC(=O)Nc2ccccc2C)cc1 +524602,CSc1ccc(C(O)CNC(=O)Nc2ccccc2C)cc1,299.12126,[M+H-H2O]+,15.0,test,CSc1ccc(C(O)CNC(=O)Nc2ccccc2C)cc1 +524603,CSc1ccc(C(O)CNC(=O)Nc2ccccc2C)cc1,299.12126,[M+H-H2O]+,20.0,test,CSc1ccc(C(O)CNC(=O)Nc2ccccc2C)cc1 +524604,COc1ccc(C(=O)NC2CCN(Cc3ccsc3)C2)cc1,317.13182,[M+H]+,20.0,test,COc1ccc(C(=O)NC2CCN(Cc3ccsc3)C2)cc1 +524605,COc1ccc(C(=O)NC2CCN(Cc3ccsc3)C2)cc1,317.13182,[M+H]+,20.0,test,COc1ccc(C(=O)NC2CCN(Cc3ccsc3)C2)cc1 +524606,COc1ccc(C(=O)NC2CCN(Cc3ccsc3)C2)cc1,317.13182,[M+H]+,45.0,test,COc1ccc(C(=O)NC2CCN(Cc3ccsc3)C2)cc1 +524607,COc1ccc(C(=O)NC2CCN(Cc3ccsc3)C2)cc1,317.13182,[M+H]+,60.0,test,COc1ccc(C(=O)NC2CCN(Cc3ccsc3)C2)cc1 +524608,COc1ccc(C(=O)NC2CCN(Cc3ccsc3)C2)cc1,317.13182,[M+H]+,20.0,test,COc1ccc(C(=O)NC2CCN(Cc3ccsc3)C2)cc1 +524609,COc1ccc(C(=O)NC2CCN(Cc3ccsc3)C2)cc1,317.13182,[M+H]+,60.0,test,COc1ccc(C(=O)NC2CCN(Cc3ccsc3)C2)cc1 +524610,COc1ccc(C(=O)NC2CCN(Cc3ccsc3)C2)cc1,317.13182,[M+H]+,45.0,test,COc1ccc(C(=O)NC2CCN(Cc3ccsc3)C2)cc1 +524611,COc1ccc(C(=O)NC2CCN(Cc3ccsc3)C2)cc1,317.13182,[M+H]+,20.0,test,COc1ccc(C(=O)NC2CCN(Cc3ccsc3)C2)cc1 +524612,CCOC(=O)c1c(NC(=S)NC2CCCC2)scc1-c1ccco1,363.08426,[M-H]-,20.0,test,CCOC(=O)c1c(-c2ccco2)csc1NC(=S)NC1CCCC1 +524613,CCOC(=O)c1c(NC(=S)NC2CCCC2)scc1-c1ccco1,363.08426,[M-H]-,20.0,test,CCOC(=O)c1c(-c2ccco2)csc1NC(=S)NC1CCCC1 +524614,CCOC(=O)c1c(NC(=S)NC2CCCC2)scc1-c1ccco1,363.08426,[M-H]-,60.0,test,CCOC(=O)c1c(-c2ccco2)csc1NC(=S)NC1CCCC1 +524615,CCOC(=O)c1c(NC(=S)NC2CCCC2)scc1-c1ccco1,363.08426,[M-H]-,15.0,test,CCOC(=O)c1c(-c2ccco2)csc1NC(=S)NC1CCCC1 +524616,CCOC(=O)c1c(NC(=S)NC2CCCC2)scc1-c1ccco1,363.08426,[M-H]-,20.0,test,CCOC(=O)c1c(-c2ccco2)csc1NC(=S)NC1CCCC1 +524617,CCOC(=O)c1c(NC(=S)NC2CCCC2)scc1-c1ccco1,363.08426,[M-H]-,60.0,test,CCOC(=O)c1c(-c2ccco2)csc1NC(=S)NC1CCCC1 +524618,CCOC(=O)c1c(NC(=S)NC2CCCC2)scc1-c1ccco1,363.08426,[M-H]-,15.0,test,CCOC(=O)c1c(-c2ccco2)csc1NC(=S)NC1CCCC1 +524619,CCOC(=O)c1c(NC(=S)NC2CCCC2)scc1-c1ccco1,363.08426,[M-H]-,20.0,test,CCOC(=O)c1c(-c2ccco2)csc1NC(=S)NC1CCCC1 +524620,CCOC(=O)c1c(NC(=S)NC2CCCC2)scc1-c1ccco1,365.09881,[M+H]+,20.0,test,CCOC(=O)c1c(-c2ccco2)csc1NC(=S)NC1CCCC1 +524621,CCOC(=O)c1c(NC(=S)NC2CCCC2)scc1-c1ccco1,365.09881,[M+H]+,20.0,test,CCOC(=O)c1c(-c2ccco2)csc1NC(=S)NC1CCCC1 +524622,CCOC(=O)c1c(NC(=S)NC2CCCC2)scc1-c1ccco1,365.09881,[M+H]+,60.0,test,CCOC(=O)c1c(-c2ccco2)csc1NC(=S)NC1CCCC1 +524623,CCOC(=O)c1c(NC(=S)NC2CCCC2)scc1-c1ccco1,365.09881,[M+H]+,15.0,test,CCOC(=O)c1c(-c2ccco2)csc1NC(=S)NC1CCCC1 +524624,CCOC(=O)c1c(NC(=S)NC2CCCC2)scc1-c1ccco1,365.09881,[M+H]+,20.0,test,CCOC(=O)c1c(-c2ccco2)csc1NC(=S)NC1CCCC1 +524625,O=C1CC(Cc2ccc(C(=O)N3CCC[C@@H]3CO)cc2)C(=O)N1,315.13503,[M-H]-,20.0,test,O=C1CC(Cc2ccc(C(=O)N3CCC[C@@H]3CO)cc2)C(=O)N1 +524626,O=C1CC(Cc2ccc(C(=O)N3CCC[C@@H]3CO)cc2)C(=O)N1,315.13503,[M-H]-,20.0,test,O=C1CC(Cc2ccc(C(=O)N3CCC[C@@H]3CO)cc2)C(=O)N1 +524627,O=C1CC(Cc2ccc(C(=O)N3CCC[C@@H]3CO)cc2)C(=O)N1,315.13503,[M-H]-,60.0,test,O=C1CC(Cc2ccc(C(=O)N3CCC[C@@H]3CO)cc2)C(=O)N1 +524628,O=C1CC(Cc2ccc(C(=O)N3CCC[C@@H]3CO)cc2)C(=O)N1,315.13503,[M-H]-,20.0,test,O=C1CC(Cc2ccc(C(=O)N3CCC[C@@H]3CO)cc2)C(=O)N1 +524629,O=C1CC(Cc2ccc(C(=O)N3CCC[C@@H]3CO)cc2)C(=O)N1,315.13503,[M-H]-,45.0,test,O=C1CC(Cc2ccc(C(=O)N3CCC[C@@H]3CO)cc2)C(=O)N1 +524630,O=C(Cc1noc(-c2ccccc2)c1)N1CCOCC1CCO,317.14958,[M+H]+,20.0,test,O=C(Cc1cc(-c2ccccc2)on1)N1CCOCC1CCO +524631,O=C(Cc1noc(-c2ccccc2)c1)N1CCOCC1CCO,317.14958,[M+H]+,20.0,test,O=C(Cc1cc(-c2ccccc2)on1)N1CCOCC1CCO +524632,O=C(Cc1noc(-c2ccccc2)c1)N1CCOCC1CCO,317.14958,[M+H]+,60.0,test,O=C(Cc1cc(-c2ccccc2)on1)N1CCOCC1CCO +524633,O=C(Cc1noc(-c2ccccc2)c1)N1CCOCC1CCO,317.14958,[M+H]+,30.0,test,O=C(Cc1cc(-c2ccccc2)on1)N1CCOCC1CCO +524634,O=C(Cc1noc(-c2ccccc2)c1)N1CCOCC1CCO,317.14958,[M+H]+,20.0,test,O=C(Cc1cc(-c2ccccc2)on1)N1CCOCC1CCO +524635,O=C(Cc1noc(-c2ccccc2)c1)N1CCOCC1CCO,317.14958,[M+H]+,60.0,test,O=C(Cc1cc(-c2ccccc2)on1)N1CCOCC1CCO +524636,O=C(Cc1noc(-c2ccccc2)c1)N1CCOCC1CCO,317.14958,[M+H]+,30.0,test,O=C(Cc1cc(-c2ccccc2)on1)N1CCOCC1CCO +524637,O=C(Cc1noc(-c2ccccc2)c1)N1CCOCC1CCO,317.14958,[M+H]+,20.0,test,O=C(Cc1cc(-c2ccccc2)on1)N1CCOCC1CCO +524638,O=C(Cc1noc(-c2ccccc2)c1)N1CCOCC1CCO,339.13153,[M+Na]+,20.0,test,O=C(Cc1cc(-c2ccccc2)on1)N1CCOCC1CCO +524639,COc1ccccc1-c1cc(C(=O)N2CCOCCC2C)no1,317.14958,[M+H]+,20.0,test,COc1ccccc1-c1cc(C(=O)N2CCOCCC2C)no1 +524640,COc1ccccc1-c1cc(C(=O)N2CCOCCC2C)no1,317.14958,[M+H]+,20.0,test,COc1ccccc1-c1cc(C(=O)N2CCOCCC2C)no1 +524641,COc1ccccc1-c1cc(C(=O)N2CCOCCC2C)no1,317.14958,[M+H]+,30.0,test,COc1ccccc1-c1cc(C(=O)N2CCOCCC2C)no1 +524642,COc1ccccc1-c1cc(C(=O)N2CCOCCC2C)no1,317.14958,[M+H]+,60.0,test,COc1ccccc1-c1cc(C(=O)N2CCOCCC2C)no1 +524643,COc1ccccc1-c1cc(C(=O)N2CCOCCC2C)no1,317.14958,[M+H]+,15.0,test,COc1ccccc1-c1cc(C(=O)N2CCOCCC2C)no1 +524644,COc1ccccc1-c1cc(C(=O)N2CCOCCC2C)no1,317.14958,[M+H]+,20.0,test,COc1ccccc1-c1cc(C(=O)N2CCOCCC2C)no1 +524645,COc1ccccc1-c1cc(C(=O)N2CCOCCC2C)no1,317.14958,[M+H]+,60.0,test,COc1ccccc1-c1cc(C(=O)N2CCOCCC2C)no1 +524646,COc1ccccc1-c1cc(C(=O)N2CCOCCC2C)no1,317.14958,[M+H]+,20.0,test,COc1ccccc1-c1cc(C(=O)N2CCOCCC2C)no1 +524647,COc1cccc2c1N(C(=O)COCc1noc(C)c1)CCC2,317.14958,[M+H]+,20.0,test,COc1cccc2c1N(C(=O)COCc1cc(C)on1)CCC2 +524648,COc1cccc2c1N(C(=O)COCc1noc(C)c1)CCC2,317.14958,[M+H]+,20.0,test,COc1cccc2c1N(C(=O)COCc1cc(C)on1)CCC2 +524649,COc1cccc2c1N(C(=O)COCc1noc(C)c1)CCC2,317.14958,[M+H]+,60.0,test,COc1cccc2c1N(C(=O)COCc1cc(C)on1)CCC2 +524650,COc1cccc2c1N(C(=O)COCc1noc(C)c1)CCC2,317.14958,[M+H]+,15.0,test,COc1cccc2c1N(C(=O)COCc1cc(C)on1)CCC2 +524651,COc1cccc2c1N(C(=O)COCc1noc(C)c1)CCC2,317.14958,[M+H]+,20.0,test,COc1cccc2c1N(C(=O)COCc1cc(C)on1)CCC2 +524652,COc1cccc2c1N(C(=O)COCc1noc(C)c1)CCC2,317.14958,[M+H]+,45.0,test,COc1cccc2c1N(C(=O)COCc1cc(C)on1)CCC2 +524653,COc1cccc2c1N(C(=O)COCc1noc(C)c1)CCC2,317.14958,[M+H]+,60.0,test,COc1cccc2c1N(C(=O)COCc1cc(C)on1)CCC2 +524654,COc1cccc2c1N(C(=O)COCc1noc(C)c1)CCC2,317.14958,[M+H]+,20.0,test,COc1cccc2c1N(C(=O)COCc1cc(C)on1)CCC2 +524655,COc1cccc2c1N(C(=O)COCc1noc(C)c1)CCC2,339.13153,[M+Na]+,20.0,test,COc1cccc2c1N(C(=O)COCc1cc(C)on1)CCC2 +524656,COc1cccc2c1N(C(=O)COCc1noc(C)c1)CCC2,339.13153,[M+Na]+,20.0,test,COc1cccc2c1N(C(=O)COCc1cc(C)on1)CCC2 +524657,COc1cccc2c1N(C(=O)COCc1noc(C)c1)CCC2,339.13153,[M+Na]+,60.0,test,COc1cccc2c1N(C(=O)COCc1cc(C)on1)CCC2 +524658,COc1cccc2c1N(C(=O)COCc1noc(C)c1)CCC2,339.13153,[M+Na]+,20.0,test,COc1cccc2c1N(C(=O)COCc1cc(C)on1)CCC2 +524659,COc1cccc2c1N(C(=O)COCc1noc(C)c1)CCC2,339.13153,[M+Na]+,45.0,test,COc1cccc2c1N(C(=O)COCc1cc(C)on1)CCC2 +524660,CCCc1nc(C(=O)N2CC(C)Oc3c2cc(OC)cc3)co1,317.14958,[M+H]+,20.0,test,CCCc1nc(C(=O)N2CC(C)Oc3ccc(OC)cc32)co1 +524661,CCCc1nc(C(=O)N2CC(C)Oc3c2cc(OC)cc3)co1,317.14958,[M+H]+,20.0,test,CCCc1nc(C(=O)N2CC(C)Oc3ccc(OC)cc32)co1 +524662,CCCc1nc(C(=O)N2CC(C)Oc3c2cc(OC)cc3)co1,317.14958,[M+H]+,60.0,test,CCCc1nc(C(=O)N2CC(C)Oc3ccc(OC)cc32)co1 +524663,CCCc1nc(C(=O)N2CC(C)Oc3c2cc(OC)cc3)co1,317.14958,[M+H]+,30.0,test,CCCc1nc(C(=O)N2CC(C)Oc3ccc(OC)cc32)co1 +524664,CCCc1nc(C(=O)N2CC(C)Oc3c2cc(OC)cc3)co1,317.14958,[M+H]+,20.0,test,CCCc1nc(C(=O)N2CC(C)Oc3ccc(OC)cc32)co1 +524665,CCCc1nc(C(=O)N2CC(C)Oc3c2cc(OC)cc3)co1,317.14958,[M+H]+,60.0,test,CCCc1nc(C(=O)N2CC(C)Oc3ccc(OC)cc32)co1 +524666,CCCc1nc(C(=O)N2CC(C)Oc3c2cc(OC)cc3)co1,317.14958,[M+H]+,30.0,test,CCCc1nc(C(=O)N2CC(C)Oc3ccc(OC)cc32)co1 +524667,CCCc1nc(C(=O)N2CC(C)Oc3c2cc(OC)cc3)co1,317.14958,[M+H]+,20.0,test,CCCc1nc(C(=O)N2CC(C)Oc3ccc(OC)cc32)co1 +524668,O=C1CC(Cc2ccc(C(=O)N3CCC[C@@H]3CO)cc2)C(=O)N1,317.14958,[M+H]+,30.0,test,O=C1CC(Cc2ccc(C(=O)N3CCC[C@@H]3CO)cc2)C(=O)N1 +524669,O=C1CC(Cc2ccc(C(=O)N3CCC[C@@H]3CO)cc2)C(=O)N1,317.14958,[M+H]+,30.0,test,O=C1CC(Cc2ccc(C(=O)N3CCC[C@@H]3CO)cc2)C(=O)N1 +524670,O=C1CC(Cc2ccc(C(=O)N3CCC[C@@H]3CO)cc2)C(=O)N1,317.14958,[M+H]+,20.0,test,O=C1CC(Cc2ccc(C(=O)N3CCC[C@@H]3CO)cc2)C(=O)N1 +524671,O=C1CC(Cc2ccc(C(=O)N3CCC[C@@H]3CO)cc2)C(=O)N1,317.14958,[M+H]+,60.0,test,O=C1CC(Cc2ccc(C(=O)N3CCC[C@@H]3CO)cc2)C(=O)N1 +524672,O=C1CC(Cc2ccc(C(=O)N3CCC[C@@H]3CO)cc2)C(=O)N1,317.14958,[M+H]+,30.0,test,O=C1CC(Cc2ccc(C(=O)N3CCC[C@@H]3CO)cc2)C(=O)N1 +524673,COC(=O)COc1ccc(NC(=O)C(C)CN)c2ccccc12,317.14958,[M+H]+,20.0,test,COC(=O)COc1ccc(NC(=O)C(C)CN)c2ccccc12 +524674,COC(=O)COc1ccc(NC(=O)C(C)CN)c2ccccc12,317.14958,[M+H]+,20.0,test,COC(=O)COc1ccc(NC(=O)C(C)CN)c2ccccc12 +524675,COC(=O)COc1ccc(NC(=O)C(C)CN)c2ccccc12,317.14958,[M+H]+,60.0,test,COC(=O)COc1ccc(NC(=O)C(C)CN)c2ccccc12 +524676,COC(=O)COc1ccc(NC(=O)C(C)CN)c2ccccc12,317.14958,[M+H]+,15.0,test,COC(=O)COc1ccc(NC(=O)C(C)CN)c2ccccc12 +524677,COC(=O)COc1ccc(NC(=O)C(C)CN)c2ccccc12,317.14958,[M+H]+,20.0,test,COC(=O)COc1ccc(NC(=O)C(C)CN)c2ccccc12 +524678,COC(=O)COc1ccc(NC(=O)C(C)CN)c2ccccc12,317.14958,[M+H]+,60.0,test,COC(=O)COc1ccc(NC(=O)C(C)CN)c2ccccc12 +524679,COC(=O)COc1ccc(NC(=O)C(C)CN)c2ccccc12,317.14958,[M+H]+,15.0,test,COC(=O)COc1ccc(NC(=O)C(C)CN)c2ccccc12 +524680,COC(=O)COc1ccc(NC(=O)C(C)CN)c2ccccc12,317.14958,[M+H]+,20.0,test,COC(=O)COc1ccc(NC(=O)C(C)CN)c2ccccc12 +524681,O=c1[nH]n(CC2COC3(CCCCC3)O2)c(=O)c2ccccc12,315.13503,[M-H]-,20.0,test,O=c1[nH]n(CC2COC3(CCCCC3)O2)c(=O)c2ccccc12 +524682,O=c1[nH]n(CC2COC3(CCCCC3)O2)c(=O)c2ccccc12,315.13503,[M-H]-,20.0,test,O=c1[nH]n(CC2COC3(CCCCC3)O2)c(=O)c2ccccc12 +524683,O=c1[nH]n(CC2COC3(CCCCC3)O2)c(=O)c2ccccc12,315.13503,[M-H]-,60.0,test,O=c1[nH]n(CC2COC3(CCCCC3)O2)c(=O)c2ccccc12 +524684,O=c1[nH]n(CC2COC3(CCCCC3)O2)c(=O)c2ccccc12,315.13503,[M-H]-,30.0,test,O=c1[nH]n(CC2COC3(CCCCC3)O2)c(=O)c2ccccc12 +524685,O=c1[nH]n(CC2COC3(CCCCC3)O2)c(=O)c2ccccc12,315.13503,[M-H]-,20.0,test,O=c1[nH]n(CC2COC3(CCCCC3)O2)c(=O)c2ccccc12 +524686,O=c1[nH]n(CC2COC3(CCCCC3)O2)c(=O)c2ccccc12,317.14958,[M+H]+,20.0,test,O=c1[nH]n(CC2COC3(CCCCC3)O2)c(=O)c2ccccc12 +524687,O=c1[nH]n(CC2COC3(CCCCC3)O2)c(=O)c2ccccc12,317.14958,[M+H]+,20.0,test,O=c1[nH]n(CC2COC3(CCCCC3)O2)c(=O)c2ccccc12 +524688,O=c1[nH]n(CC2COC3(CCCCC3)O2)c(=O)c2ccccc12,317.14958,[M+H]+,60.0,test,O=c1[nH]n(CC2COC3(CCCCC3)O2)c(=O)c2ccccc12 +524689,O=c1[nH]n(CC2COC3(CCCCC3)O2)c(=O)c2ccccc12,317.14958,[M+H]+,15.0,test,O=c1[nH]n(CC2COC3(CCCCC3)O2)c(=O)c2ccccc12 +524690,O=c1[nH]n(CC2COC3(CCCCC3)O2)c(=O)c2ccccc12,317.14958,[M+H]+,20.0,test,O=c1[nH]n(CC2COC3(CCCCC3)O2)c(=O)c2ccccc12 +524691,CC(=O)Nc1ccc(NC(=O)C2CC(C)=CCC2C(=O)O)cc1,315.13503,[M-H]-,20.0,test,CC(=O)Nc1ccc(NC(=O)C2CC(C)=CCC2C(=O)O)cc1 +524692,CC(=O)Nc1ccc(NC(=O)C2CC(C)=CCC2C(=O)O)cc1,315.13503,[M-H]-,20.0,test,CC(=O)Nc1ccc(NC(=O)C2CC(C)=CCC2C(=O)O)cc1 +524693,CC(=O)Nc1ccc(NC(=O)C2CC(C)=CCC2C(=O)O)cc1,315.13503,[M-H]-,60.0,test,CC(=O)Nc1ccc(NC(=O)C2CC(C)=CCC2C(=O)O)cc1 +524694,CC(=O)Nc1ccc(NC(=O)C2CC(C)=CCC2C(=O)O)cc1,315.13503,[M-H]-,30.0,test,CC(=O)Nc1ccc(NC(=O)C2CC(C)=CCC2C(=O)O)cc1 +524695,CC(=O)Nc1ccc(NC(=O)C2CC(C)=CCC2C(=O)O)cc1,315.13503,[M-H]-,20.0,test,CC(=O)Nc1ccc(NC(=O)C2CC(C)=CCC2C(=O)O)cc1 +524696,CC(=O)Nc1ccc(NC(=O)C2CC(C)=CCC2C(=O)O)cc1,315.13503,[M-H]-,30.0,test,CC(=O)Nc1ccc(NC(=O)C2CC(C)=CCC2C(=O)O)cc1 +524697,CC(=O)Nc1ccc(NC(=O)C2CC(C)=CCC2C(=O)O)cc1,315.13503,[M-H]-,20.0,test,CC(=O)Nc1ccc(NC(=O)C2CC(C)=CCC2C(=O)O)cc1 +524698,CC(=O)Nc1ccc(NC(=O)C2CC(C)=CCC2C(=O)O)cc1,315.13503,[M-H]-,60.0,test,CC(=O)Nc1ccc(NC(=O)C2CC(C)=CCC2C(=O)O)cc1 +524699,COc1ccc(OCC(=O)Nc2onc3c2CC(C)CC3)cc1,315.13503,[M-H]-,20.0,test,COc1ccc(OCC(=O)Nc2onc3c2CC(C)CC3)cc1 +524700,COc1ccc(OCC(=O)Nc2onc3c2CC(C)CC3)cc1,315.13503,[M-H]-,20.0,test,COc1ccc(OCC(=O)Nc2onc3c2CC(C)CC3)cc1 +524701,COc1ccc(OCC(=O)Nc2onc3c2CC(C)CC3)cc1,315.13503,[M-H]-,60.0,test,COc1ccc(OCC(=O)Nc2onc3c2CC(C)CC3)cc1 +524702,COc1ccc(OCC(=O)Nc2onc3c2CC(C)CC3)cc1,315.13503,[M-H]-,30.0,test,COc1ccc(OCC(=O)Nc2onc3c2CC(C)CC3)cc1 +524703,COc1ccc(OCC(=O)Nc2onc3c2CC(C)CC3)cc1,315.13503,[M-H]-,20.0,test,COc1ccc(OCC(=O)Nc2onc3c2CC(C)CC3)cc1 +524704,COc1ccc(OCC(=O)Nc2onc3c2CC(C)CC3)cc1,315.13503,[M-H]-,30.0,test,COc1ccc(OCC(=O)Nc2onc3c2CC(C)CC3)cc1 +524705,COc1ccc(OCC(=O)Nc2onc3c2CC(C)CC3)cc1,315.13503,[M-H]-,20.0,test,COc1ccc(OCC(=O)Nc2onc3c2CC(C)CC3)cc1 +524706,COc1ccc(OCC(=O)Nc2onc3c2CC(C)CC3)cc1,315.13503,[M-H]-,60.0,test,COc1ccc(OCC(=O)Nc2onc3c2CC(C)CC3)cc1 +524707,CCCOc1cccc(C(=O)NCCNC(=O)c2ccco2)c1,315.13503,[M-H]-,20.0,test,CCCOc1cccc(C(=O)NCCNC(=O)c2ccco2)c1 +524708,CCCOc1cccc(C(=O)NCCNC(=O)c2ccco2)c1,315.13503,[M-H]-,20.0,test,CCCOc1cccc(C(=O)NCCNC(=O)c2ccco2)c1 +524709,CCCOc1cccc(C(=O)NCCNC(=O)c2ccco2)c1,315.13503,[M-H]-,60.0,test,CCCOc1cccc(C(=O)NCCNC(=O)c2ccco2)c1 +524710,CCCOc1cccc(C(=O)NCCNC(=O)c2ccco2)c1,315.13503,[M-H]-,30.0,test,CCCOc1cccc(C(=O)NCCNC(=O)c2ccco2)c1 +524711,CCCOc1cccc(C(=O)NCCNC(=O)c2ccco2)c1,315.13503,[M-H]-,20.0,test,CCCOc1cccc(C(=O)NCCNC(=O)c2ccco2)c1 +524712,CCCOc1cccc(C(=O)NCCNC(=O)c2ccco2)c1,315.13503,[M-H]-,20.0,test,CCCOc1cccc(C(=O)NCCNC(=O)c2ccco2)c1 +524713,CCCOc1cccc(C(=O)NCCNC(=O)c2ccco2)c1,315.13503,[M-H]-,30.0,test,CCCOc1cccc(C(=O)NCCNC(=O)c2ccco2)c1 +524714,CCCOc1cccc(C(=O)NCCNC(=O)c2ccco2)c1,315.13503,[M-H]-,60.0,test,CCCOc1cccc(C(=O)NCCNC(=O)c2ccco2)c1 +524715,CCCOc1cccc(C(=O)NCCNC(=O)c2ccco2)c1,351.11171,[M+Cl]-,20.0,test,CCCOc1cccc(C(=O)NCCNC(=O)c2ccco2)c1 +524716,CCCOc1cccc(C(=O)NCCNC(=O)c2ccco2)c1,351.11171,[M+Cl]-,15.0,test,CCCOc1cccc(C(=O)NCCNC(=O)c2ccco2)c1 +524717,CCCOc1cccc(C(=O)NCCNC(=O)c2ccco2)c1,361.14051,[M+FA]-,20.0,test,CCCOc1cccc(C(=O)NCCNC(=O)c2ccco2)c1 +524718,CCCOc1cccc(C(=O)NCCNC(=O)c2ccco2)c1,361.14051,[M+FA]-,20.0,test,CCCOc1cccc(C(=O)NCCNC(=O)c2ccco2)c1 +524719,CCCOc1cccc(C(=O)NCCNC(=O)c2ccco2)c1,361.14051,[M+FA]-,60.0,test,CCCOc1cccc(C(=O)NCCNC(=O)c2ccco2)c1 +524720,CCCOc1cccc(C(=O)NCCNC(=O)c2ccco2)c1,361.14051,[M+FA]-,15.0,test,CCCOc1cccc(C(=O)NCCNC(=O)c2ccco2)c1 +524721,CCCOc1cccc(C(=O)NCCNC(=O)c2ccco2)c1,361.14051,[M+FA]-,20.0,test,CCCOc1cccc(C(=O)NCCNC(=O)c2ccco2)c1 +524722,CCCOc1cccc(C(=O)NCCNC(=O)c2ccco2)c1,361.14051,[M+FA]-,15.0,test,CCCOc1cccc(C(=O)NCCNC(=O)c2ccco2)c1 +524723,CCCOc1cccc(C(=O)NCCNC(=O)c2ccco2)c1,361.14051,[M+FA]-,20.0,test,CCCOc1cccc(C(=O)NCCNC(=O)c2ccco2)c1 +524724,CCCOc1cccc(C(=O)NCCNC(=O)c2ccco2)c1,361.14051,[M+FA]-,60.0,test,CCCOc1cccc(C(=O)NCCNC(=O)c2ccco2)c1 +524725,COC1(CNC(=O)CN2C(=O)CCC2=O)Cc2ccccc2C1,361.14051,[M+FA]-,20.0,test,COC1(CNC(=O)CN2C(=O)CCC2=O)Cc2ccccc2C1 +524726,COC1(CNC(=O)CN2C(=O)CCC2=O)Cc2ccccc2C1,361.14051,[M+FA]-,20.0,test,COC1(CNC(=O)CN2C(=O)CCC2=O)Cc2ccccc2C1 +524727,COC1(CNC(=O)CN2C(=O)CCC2=O)Cc2ccccc2C1,361.14051,[M+FA]-,60.0,test,COC1(CNC(=O)CN2C(=O)CCC2=O)Cc2ccccc2C1 +524728,COC1(CNC(=O)CN2C(=O)CCC2=O)Cc2ccccc2C1,361.14051,[M+FA]-,15.0,test,COC1(CNC(=O)CN2C(=O)CCC2=O)Cc2ccccc2C1 +524729,COC1(CNC(=O)CN2C(=O)CCC2=O)Cc2ccccc2C1,361.14051,[M+FA]-,20.0,test,COC1(CNC(=O)CN2C(=O)CCC2=O)Cc2ccccc2C1 +524730,O=c1[nH]n(CC2COC3(CCCCC3)O2)c(=O)c2ccccc12,315.13503,[M-H]-,20.0,test,O=c1[nH]n(CC2COC3(CCCCC3)O2)c(=O)c2ccccc12 +524731,O=c1[nH]n(CC2COC3(CCCCC3)O2)c(=O)c2ccccc12,315.13503,[M-H]-,20.0,test,O=c1[nH]n(CC2COC3(CCCCC3)O2)c(=O)c2ccccc12 +524732,O=c1[nH]n(CC2COC3(CCCCC3)O2)c(=O)c2ccccc12,315.13503,[M-H]-,60.0,test,O=c1[nH]n(CC2COC3(CCCCC3)O2)c(=O)c2ccccc12 +524733,O=c1[nH]n(CC2COC3(CCCCC3)O2)c(=O)c2ccccc12,315.13503,[M-H]-,30.0,test,O=c1[nH]n(CC2COC3(CCCCC3)O2)c(=O)c2ccccc12 +524734,O=c1[nH]n(CC2COC3(CCCCC3)O2)c(=O)c2ccccc12,315.13503,[M-H]-,20.0,test,O=c1[nH]n(CC2COC3(CCCCC3)O2)c(=O)c2ccccc12 +524735,Cc1ccccc1OCC(=O)NCCCNC(=O)c1ccco1,315.13503,[M-H]-,20.0,test,Cc1ccccc1OCC(=O)NCCCNC(=O)c1ccco1 +524736,Cc1ccccc1OCC(=O)NCCCNC(=O)c1ccco1,315.13503,[M-H]-,20.0,test,Cc1ccccc1OCC(=O)NCCCNC(=O)c1ccco1 +524737,Cc1ccccc1OCC(=O)NCCCNC(=O)c1ccco1,315.13503,[M-H]-,60.0,test,Cc1ccccc1OCC(=O)NCCCNC(=O)c1ccco1 +524738,Cc1ccccc1OCC(=O)NCCCNC(=O)c1ccco1,315.13503,[M-H]-,30.0,test,Cc1ccccc1OCC(=O)NCCCNC(=O)c1ccco1 +524739,Cc1ccccc1OCC(=O)NCCCNC(=O)c1ccco1,315.13503,[M-H]-,20.0,test,Cc1ccccc1OCC(=O)NCCCNC(=O)c1ccco1 +524740,Cc1ccccc1OCC(=O)NCCCNC(=O)c1ccco1,361.14051,[M+FA]-,20.0,test,Cc1ccccc1OCC(=O)NCCCNC(=O)c1ccco1 +524741,Cc1ccccc1OCC(=O)NCCCNC(=O)c1ccco1,361.14051,[M+FA]-,20.0,test,Cc1ccccc1OCC(=O)NCCCNC(=O)c1ccco1 +524742,Cc1ccccc1OCC(=O)NCCCNC(=O)c1ccco1,361.14051,[M+FA]-,60.0,test,Cc1ccccc1OCC(=O)NCCCNC(=O)c1ccco1 +524743,Cc1ccccc1OCC(=O)NCCCNC(=O)c1ccco1,361.14051,[M+FA]-,15.0,test,Cc1ccccc1OCC(=O)NCCCNC(=O)c1ccco1 +524744,Cc1ccccc1OCC(=O)NCCCNC(=O)c1ccco1,361.14051,[M+FA]-,20.0,test,Cc1ccccc1OCC(=O)NCCCNC(=O)c1ccco1 +524745,COc1ccc(NC(=O)NCCOc2ccccc2)c(OC)c1,361.14051,[M+FA]-,20.0,test,COc1ccc(NC(=O)NCCOc2ccccc2)c(OC)c1 +524746,COc1ccc(NC(=O)NCCOc2ccccc2)c(OC)c1,361.14051,[M+FA]-,20.0,test,COc1ccc(NC(=O)NCCOc2ccccc2)c(OC)c1 +524747,COc1ccc(NC(=O)NCCOc2ccccc2)c(OC)c1,361.14051,[M+FA]-,60.0,test,COc1ccc(NC(=O)NCCOc2ccccc2)c(OC)c1 +524748,COc1ccc(NC(=O)NCCOc2ccccc2)c(OC)c1,361.14051,[M+FA]-,15.0,test,COc1ccc(NC(=O)NCCOc2ccccc2)c(OC)c1 +524749,COc1ccc(NC(=O)NCCOc2ccccc2)c(OC)c1,361.14051,[M+FA]-,20.0,test,COc1ccc(NC(=O)NCCOc2ccccc2)c(OC)c1 +524750,O=C(CCn1[nH]c(=O)c2ccccc2c1=O)OC1CCCCC1,315.13503,[M-H]-,20.0,test,O=C(CCn1[nH]c(=O)c2ccccc2c1=O)OC1CCCCC1 +524751,O=C(CCn1[nH]c(=O)c2ccccc2c1=O)OC1CCCCC1,315.13503,[M-H]-,20.0,test,O=C(CCn1[nH]c(=O)c2ccccc2c1=O)OC1CCCCC1 +524752,O=C(CCn1[nH]c(=O)c2ccccc2c1=O)OC1CCCCC1,315.13503,[M-H]-,60.0,test,O=C(CCn1[nH]c(=O)c2ccccc2c1=O)OC1CCCCC1 +524753,O=C(CCn1[nH]c(=O)c2ccccc2c1=O)OC1CCCCC1,315.13503,[M-H]-,15.0,test,O=C(CCn1[nH]c(=O)c2ccccc2c1=O)OC1CCCCC1 +524754,O=C(CCn1[nH]c(=O)c2ccccc2c1=O)OC1CCCCC1,315.13503,[M-H]-,20.0,test,O=C(CCn1[nH]c(=O)c2ccccc2c1=O)OC1CCCCC1 +524755,O=C(CCn1[nH]c(=O)c2ccccc2c1=O)OC1CCCCC1,315.13503,[M-H]-,15.0,test,O=C(CCn1[nH]c(=O)c2ccccc2c1=O)OC1CCCCC1 +524756,O=C(CCn1[nH]c(=O)c2ccccc2c1=O)OC1CCCCC1,315.13503,[M-H]-,20.0,test,O=C(CCn1[nH]c(=O)c2ccccc2c1=O)OC1CCCCC1 +524757,O=C(CCn1[nH]c(=O)c2ccccc2c1=O)OC1CCCCC1,315.13503,[M-H]-,60.0,test,O=C(CCn1[nH]c(=O)c2ccccc2c1=O)OC1CCCCC1 +524758,COc1cc(C(=O)N/N=C/c2ccc(C)o2)ccc1OC(C)C,315.13503,[M-H]-,20.0,test,COc1cc(C(=O)N/N=C/c2ccc(C)o2)ccc1OC(C)C +524759,COc1cc(C(=O)N/N=C/c2ccc(C)o2)ccc1OC(C)C,315.13503,[M-H]-,20.0,test,COc1cc(C(=O)N/N=C/c2ccc(C)o2)ccc1OC(C)C +524760,COc1cc(C(=O)N/N=C/c2ccc(C)o2)ccc1OC(C)C,315.13503,[M-H]-,60.0,test,COc1cc(C(=O)N/N=C/c2ccc(C)o2)ccc1OC(C)C +524761,COc1cc(C(=O)N/N=C/c2ccc(C)o2)ccc1OC(C)C,315.13503,[M-H]-,30.0,test,COc1cc(C(=O)N/N=C/c2ccc(C)o2)ccc1OC(C)C +524762,COc1cc(C(=O)N/N=C/c2ccc(C)o2)ccc1OC(C)C,315.13503,[M-H]-,20.0,test,COc1cc(C(=O)N/N=C/c2ccc(C)o2)ccc1OC(C)C +524763,O=C(CCn1[nH]c(=O)c2ccccc2c1=O)OC1CCCCC1,317.14958,[M+H]+,20.0,test,O=C(CCn1[nH]c(=O)c2ccccc2c1=O)OC1CCCCC1 +524764,O=C(CCn1[nH]c(=O)c2ccccc2c1=O)OC1CCCCC1,317.14958,[M+H]+,20.0,test,O=C(CCn1[nH]c(=O)c2ccccc2c1=O)OC1CCCCC1 +524765,O=C(CCn1[nH]c(=O)c2ccccc2c1=O)OC1CCCCC1,317.14958,[M+H]+,60.0,test,O=C(CCn1[nH]c(=O)c2ccccc2c1=O)OC1CCCCC1 +524766,O=C(CCn1[nH]c(=O)c2ccccc2c1=O)OC1CCCCC1,317.14958,[M+H]+,15.0,test,O=C(CCn1[nH]c(=O)c2ccccc2c1=O)OC1CCCCC1 +524767,O=C(CCn1[nH]c(=O)c2ccccc2c1=O)OC1CCCCC1,317.14958,[M+H]+,20.0,test,O=C(CCn1[nH]c(=O)c2ccccc2c1=O)OC1CCCCC1 +524768,COc1ccccc1CNC(=O)Cn1cc(OC)c(=O)cc1C,317.14958,[M+H]+,20.0,test,COc1ccccc1CNC(=O)Cn1cc(OC)c(=O)cc1C +524769,COc1ccccc1CNC(=O)Cn1cc(OC)c(=O)cc1C,317.14958,[M+H]+,20.0,test,COc1ccccc1CNC(=O)Cn1cc(OC)c(=O)cc1C +524770,COc1ccccc1CNC(=O)Cn1cc(OC)c(=O)cc1C,317.14958,[M+H]+,60.0,test,COc1ccccc1CNC(=O)Cn1cc(OC)c(=O)cc1C +524771,COc1ccccc1CNC(=O)Cn1cc(OC)c(=O)cc1C,317.14958,[M+H]+,15.0,test,COc1ccccc1CNC(=O)Cn1cc(OC)c(=O)cc1C +524772,COc1ccccc1CNC(=O)Cn1cc(OC)c(=O)cc1C,317.14958,[M+H]+,20.0,test,COc1ccccc1CNC(=O)Cn1cc(OC)c(=O)cc1C +524773,COc1ccccc1CNC(=O)Cn1cc(OC)c(=O)cc1C,317.14958,[M+H]+,60.0,test,COc1ccccc1CNC(=O)Cn1cc(OC)c(=O)cc1C +524774,COc1ccccc1CNC(=O)Cn1cc(OC)c(=O)cc1C,317.14958,[M+H]+,20.0,test,COc1ccccc1CNC(=O)Cn1cc(OC)c(=O)cc1C +524775,COc1ccccc1CNC(=O)Cn1cc(OC)c(=O)cc1C,317.14958,[M+H]+,15.0,test,COc1ccccc1CNC(=O)Cn1cc(OC)c(=O)cc1C +524776,COc1ccc(NC(=O)NCCOc2ccccc2)c(OC)c1,317.14958,[M+H]+,20.0,test,COc1ccc(NC(=O)NCCOc2ccccc2)c(OC)c1 +524777,COc1ccc(NC(=O)NCCOc2ccccc2)c(OC)c1,317.14958,[M+H]+,20.0,test,COc1ccc(NC(=O)NCCOc2ccccc2)c(OC)c1 +524778,COc1ccc(NC(=O)NCCOc2ccccc2)c(OC)c1,317.14958,[M+H]+,60.0,test,COc1ccc(NC(=O)NCCOc2ccccc2)c(OC)c1 +524779,COc1ccc(NC(=O)NCCOc2ccccc2)c(OC)c1,317.14958,[M+H]+,15.0,test,COc1ccc(NC(=O)NCCOc2ccccc2)c(OC)c1 +524780,COc1ccc(NC(=O)NCCOc2ccccc2)c(OC)c1,317.14958,[M+H]+,20.0,test,COc1ccc(NC(=O)NCCOc2ccccc2)c(OC)c1 +524781,COc1ccc(NC(=O)NCCOc2ccccc2)c(OC)c1,317.14958,[M+H]+,20.0,test,COc1ccc(NC(=O)NCCOc2ccccc2)c(OC)c1 +524782,COc1ccc(NC(=O)NCCOc2ccccc2)c(OC)c1,317.14958,[M+H]+,15.0,test,COc1ccc(NC(=O)NCCOc2ccccc2)c(OC)c1 +524783,COc1ccc(NC(=O)NCCOc2ccccc2)c(OC)c1,317.14958,[M+H]+,60.0,test,COc1ccc(NC(=O)NCCOc2ccccc2)c(OC)c1 +524784,CCCOc1cccc(C(=O)NCCNC(=O)c2ccco2)c1,317.14958,[M+H]+,20.0,test,CCCOc1cccc(C(=O)NCCNC(=O)c2ccco2)c1 +524785,CCCOc1cccc(C(=O)NCCNC(=O)c2ccco2)c1,317.14958,[M+H]+,20.0,test,CCCOc1cccc(C(=O)NCCNC(=O)c2ccco2)c1 +524786,CCCOc1cccc(C(=O)NCCNC(=O)c2ccco2)c1,317.14958,[M+H]+,60.0,test,CCCOc1cccc(C(=O)NCCNC(=O)c2ccco2)c1 +524787,CCCOc1cccc(C(=O)NCCNC(=O)c2ccco2)c1,317.14958,[M+H]+,30.0,test,CCCOc1cccc(C(=O)NCCNC(=O)c2ccco2)c1 +524788,CCCOc1cccc(C(=O)NCCNC(=O)c2ccco2)c1,317.14958,[M+H]+,20.0,test,CCCOc1cccc(C(=O)NCCNC(=O)c2ccco2)c1 +524789,CCCOc1cccc(C(=O)NCCNC(=O)c2ccco2)c1,317.14958,[M+H]+,30.0,test,CCCOc1cccc(C(=O)NCCNC(=O)c2ccco2)c1 +524790,CCCOc1cccc(C(=O)NCCNC(=O)c2ccco2)c1,317.14958,[M+H]+,60.0,test,CCCOc1cccc(C(=O)NCCNC(=O)c2ccco2)c1 +524791,CCCOc1cccc(C(=O)NCCNC(=O)c2ccco2)c1,317.14958,[M+H]+,20.0,test,CCCOc1cccc(C(=O)NCCNC(=O)c2ccco2)c1 +524792,CC(=O)Nc1ccc(NC(=O)C2CC(C)=CCC2C(=O)O)cc1,299.13902,[M+H-H2O]+,20.0,test,CC(=O)Nc1ccc(NC(=O)C2CC(C)=CCC2C(=O)O)cc1 +524793,CC(=O)Nc1ccc(NC(=O)C2CC(C)=CCC2C(=O)O)cc1,299.13902,[M+H-H2O]+,20.0,test,CC(=O)Nc1ccc(NC(=O)C2CC(C)=CCC2C(=O)O)cc1 +524794,CC(=O)Nc1ccc(NC(=O)C2CC(C)=CCC2C(=O)O)cc1,299.13902,[M+H-H2O]+,45.0,test,CC(=O)Nc1ccc(NC(=O)C2CC(C)=CCC2C(=O)O)cc1 +524795,CC(=O)Nc1ccc(NC(=O)C2CC(C)=CCC2C(=O)O)cc1,299.13902,[M+H-H2O]+,60.0,test,CC(=O)Nc1ccc(NC(=O)C2CC(C)=CCC2C(=O)O)cc1 +524796,CC(=O)Nc1ccc(NC(=O)C2CC(C)=CCC2C(=O)O)cc1,299.13902,[M+H-H2O]+,20.0,test,CC(=O)Nc1ccc(NC(=O)C2CC(C)=CCC2C(=O)O)cc1 +524797,CC(=O)Nc1ccc(NC(=O)C2CC(C)=CCC2C(=O)O)cc1,317.14958,[M+H]+,20.0,test,CC(=O)Nc1ccc(NC(=O)C2CC(C)=CCC2C(=O)O)cc1 +524798,CC(=O)Nc1ccc(NC(=O)C2CC(C)=CCC2C(=O)O)cc1,317.14958,[M+H]+,20.0,test,CC(=O)Nc1ccc(NC(=O)C2CC(C)=CCC2C(=O)O)cc1 +524799,CC(=O)Nc1ccc(NC(=O)C2CC(C)=CCC2C(=O)O)cc1,317.14958,[M+H]+,15.0,test,CC(=O)Nc1ccc(NC(=O)C2CC(C)=CCC2C(=O)O)cc1 +524800,CC(=O)Nc1ccc(NC(=O)C2CC(C)=CCC2C(=O)O)cc1,317.14958,[M+H]+,60.0,test,CC(=O)Nc1ccc(NC(=O)C2CC(C)=CCC2C(=O)O)cc1 +524801,CC(=O)Nc1ccc(NC(=O)C2CC(C)=CCC2C(=O)O)cc1,317.14958,[M+H]+,30.0,test,CC(=O)Nc1ccc(NC(=O)C2CC(C)=CCC2C(=O)O)cc1 +524802,CC(=O)Nc1ccc(NC(=O)C2CC(C)=CCC2C(=O)O)cc1,317.14958,[M+H]+,20.0,test,CC(=O)Nc1ccc(NC(=O)C2CC(C)=CCC2C(=O)O)cc1 +524803,CC(=O)Nc1ccc(NC(=O)C2CC(C)=CCC2C(=O)O)cc1,317.14958,[M+H]+,60.0,test,CC(=O)Nc1ccc(NC(=O)C2CC(C)=CCC2C(=O)O)cc1 +524804,CC(=O)Nc1ccc(NC(=O)C2CC(C)=CCC2C(=O)O)cc1,317.14958,[M+H]+,20.0,test,CC(=O)Nc1ccc(NC(=O)C2CC(C)=CCC2C(=O)O)cc1 +524805,O=c1[nH]n(CC2COC3(CCCCC3)O2)c(=O)c2ccccc12,317.14958,[M+H]+,20.0,test,O=c1[nH]n(CC2COC3(CCCCC3)O2)c(=O)c2ccccc12 +524806,O=c1[nH]n(CC2COC3(CCCCC3)O2)c(=O)c2ccccc12,317.14958,[M+H]+,20.0,test,O=c1[nH]n(CC2COC3(CCCCC3)O2)c(=O)c2ccccc12 +524807,O=c1[nH]n(CC2COC3(CCCCC3)O2)c(=O)c2ccccc12,317.14958,[M+H]+,15.0,test,O=c1[nH]n(CC2COC3(CCCCC3)O2)c(=O)c2ccccc12 +524808,O=c1[nH]n(CC2COC3(CCCCC3)O2)c(=O)c2ccccc12,317.14958,[M+H]+,60.0,test,O=c1[nH]n(CC2COC3(CCCCC3)O2)c(=O)c2ccccc12 +524809,O=c1[nH]n(CC2COC3(CCCCC3)O2)c(=O)c2ccccc12,317.14958,[M+H]+,20.0,test,O=c1[nH]n(CC2COC3(CCCCC3)O2)c(=O)c2ccccc12 +524810,O=c1[nH]n(CC2COC3(CCCCC3)O2)c(=O)c2ccccc12,317.14958,[M+H]+,45.0,test,O=c1[nH]n(CC2COC3(CCCCC3)O2)c(=O)c2ccccc12 +524811,O=c1[nH]n(CC2COC3(CCCCC3)O2)c(=O)c2ccccc12,317.14958,[M+H]+,20.0,test,O=c1[nH]n(CC2COC3(CCCCC3)O2)c(=O)c2ccccc12 +524812,O=c1[nH]n(CC2COC3(CCCCC3)O2)c(=O)c2ccccc12,317.14958,[M+H]+,60.0,test,O=c1[nH]n(CC2COC3(CCCCC3)O2)c(=O)c2ccccc12 +524813,Cc1ccccc1OCC(=O)NCCCNC(=O)c1ccco1,317.14958,[M+H]+,20.0,test,Cc1ccccc1OCC(=O)NCCCNC(=O)c1ccco1 +524814,Cc1ccccc1OCC(=O)NCCCNC(=O)c1ccco1,317.14958,[M+H]+,20.0,test,Cc1ccccc1OCC(=O)NCCCNC(=O)c1ccco1 +524815,Cc1ccccc1OCC(=O)NCCCNC(=O)c1ccco1,317.14958,[M+H]+,60.0,test,Cc1ccccc1OCC(=O)NCCCNC(=O)c1ccco1 +524816,Cc1ccccc1OCC(=O)NCCCNC(=O)c1ccco1,317.14958,[M+H]+,30.0,test,Cc1ccccc1OCC(=O)NCCCNC(=O)c1ccco1 +524817,Cc1ccccc1OCC(=O)NCCCNC(=O)c1ccco1,317.14958,[M+H]+,20.0,test,Cc1ccccc1OCC(=O)NCCCNC(=O)c1ccco1 +524818,Cc1ccccc1OCC(=O)NCCCNC(=O)c1ccco1,317.14958,[M+H]+,30.0,test,Cc1ccccc1OCC(=O)NCCCNC(=O)c1ccco1 +524819,Cc1ccccc1OCC(=O)NCCCNC(=O)c1ccco1,317.14958,[M+H]+,60.0,test,Cc1ccccc1OCC(=O)NCCCNC(=O)c1ccco1 +524820,Cc1ccccc1OCC(=O)NCCCNC(=O)c1ccco1,317.14958,[M+H]+,20.0,test,Cc1ccccc1OCC(=O)NCCCNC(=O)c1ccco1 +524821,Cc1ccccc1OCC(=O)NCCCNC(=O)c1ccco1,339.13153,[M+Na]+,20.0,test,Cc1ccccc1OCC(=O)NCCCNC(=O)c1ccco1 +524822,Cc1ccccc1OCC(=O)NCCCNC(=O)c1ccco1,339.13153,[M+Na]+,20.0,test,Cc1ccccc1OCC(=O)NCCCNC(=O)c1ccco1 +524823,Cc1ccccc1OCC(=O)NCCCNC(=O)c1ccco1,339.13153,[M+Na]+,45.0,test,Cc1ccccc1OCC(=O)NCCCNC(=O)c1ccco1 +524824,Cc1ccccc1OCC(=O)NCCCNC(=O)c1ccco1,339.13153,[M+Na]+,60.0,test,Cc1ccccc1OCC(=O)NCCCNC(=O)c1ccco1 +524825,Cc1ccccc1OCC(=O)NCCCNC(=O)c1ccco1,339.13153,[M+Na]+,20.0,test,Cc1ccccc1OCC(=O)NCCCNC(=O)c1ccco1 +524826,COc1cc(C(=O)N/N=C/c2ccc(C)o2)ccc1OC(C)C,317.14958,[M+H]+,20.0,test,COc1cc(C(=O)N/N=C/c2ccc(C)o2)ccc1OC(C)C +524827,COc1cc(C(=O)N/N=C/c2ccc(C)o2)ccc1OC(C)C,317.14958,[M+H]+,20.0,test,COc1cc(C(=O)N/N=C/c2ccc(C)o2)ccc1OC(C)C +524828,COc1cc(C(=O)N/N=C/c2ccc(C)o2)ccc1OC(C)C,317.14958,[M+H]+,60.0,test,COc1cc(C(=O)N/N=C/c2ccc(C)o2)ccc1OC(C)C +524829,COc1cc(C(=O)N/N=C/c2ccc(C)o2)ccc1OC(C)C,317.14958,[M+H]+,30.0,test,COc1cc(C(=O)N/N=C/c2ccc(C)o2)ccc1OC(C)C +524830,COc1cc(C(=O)N/N=C/c2ccc(C)o2)ccc1OC(C)C,317.14958,[M+H]+,20.0,test,COc1cc(C(=O)N/N=C/c2ccc(C)o2)ccc1OC(C)C +524831,COc1cc(C(=O)N/N=C/c2ccc(C)o2)ccc1OC(C)C,317.14958,[M+H]+,20.0,test,COc1cc(C(=O)N/N=C/c2ccc(C)o2)ccc1OC(C)C +524832,COc1cc(C(=O)N/N=C/c2ccc(C)o2)ccc1OC(C)C,317.14958,[M+H]+,30.0,test,COc1cc(C(=O)N/N=C/c2ccc(C)o2)ccc1OC(C)C +524833,COc1cc(C(=O)N/N=C/c2ccc(C)o2)ccc1OC(C)C,317.14958,[M+H]+,60.0,test,COc1cc(C(=O)N/N=C/c2ccc(C)o2)ccc1OC(C)C +524834,CC1CCN(C2CC(=O)N(c3ccc4c(c3)OCO4)C2=O)CC1,317.14958,[M+H]+,20.0,test,CC1CCN(C2CC(=O)N(c3ccc4c(c3)OCO4)C2=O)CC1 +524835,CC1CCN(C2CC(=O)N(c3ccc4c(c3)OCO4)C2=O)CC1,317.14958,[M+H]+,20.0,test,CC1CCN(C2CC(=O)N(c3ccc4c(c3)OCO4)C2=O)CC1 +524836,CC1CCN(C2CC(=O)N(c3ccc4c(c3)OCO4)C2=O)CC1,317.14958,[M+H]+,60.0,test,CC1CCN(C2CC(=O)N(c3ccc4c(c3)OCO4)C2=O)CC1 +524837,CC1CCN(C2CC(=O)N(c3ccc4c(c3)OCO4)C2=O)CC1,317.14958,[M+H]+,15.0,test,CC1CCN(C2CC(=O)N(c3ccc4c(c3)OCO4)C2=O)CC1 +524838,CC1CCN(C2CC(=O)N(c3ccc4c(c3)OCO4)C2=O)CC1,317.14958,[M+H]+,20.0,test,CC1CCN(C2CC(=O)N(c3ccc4c(c3)OCO4)C2=O)CC1 +524839,CC1CCN(C2CC(=O)N(c3ccc4c(c3)OCO4)C2=O)CC1,317.14958,[M+H]+,45.0,test,CC1CCN(C2CC(=O)N(c3ccc4c(c3)OCO4)C2=O)CC1 +524840,CC1CCN(C2CC(=O)N(c3ccc4c(c3)OCO4)C2=O)CC1,317.14958,[M+H]+,60.0,test,CC1CCN(C2CC(=O)N(c3ccc4c(c3)OCO4)C2=O)CC1 +524841,CC1CCN(C2CC(=O)N(c3ccc4c(c3)OCO4)C2=O)CC1,317.14958,[M+H]+,20.0,test,CC1CCN(C2CC(=O)N(c3ccc4c(c3)OCO4)C2=O)CC1 +524842,CC1CN(C(=O)CCN2C(=O)c3ccccc3C2=O)CC(C)O1,317.14958,[M+H]+,20.0,test,CC1CN(C(=O)CCN2C(=O)c3ccccc3C2=O)CC(C)O1 +524843,CC1CN(C(=O)CCN2C(=O)c3ccccc3C2=O)CC(C)O1,317.14958,[M+H]+,20.0,test,CC1CN(C(=O)CCN2C(=O)c3ccccc3C2=O)CC(C)O1 +524844,CC1CN(C(=O)CCN2C(=O)c3ccccc3C2=O)CC(C)O1,317.14958,[M+H]+,60.0,test,CC1CN(C(=O)CCN2C(=O)c3ccccc3C2=O)CC(C)O1 +524845,CC1CN(C(=O)CCN2C(=O)c3ccccc3C2=O)CC(C)O1,317.14958,[M+H]+,30.0,test,CC1CN(C(=O)CCN2C(=O)c3ccccc3C2=O)CC(C)O1 +524846,CC1CN(C(=O)CCN2C(=O)c3ccccc3C2=O)CC(C)O1,317.14958,[M+H]+,20.0,test,CC1CN(C(=O)CCN2C(=O)c3ccccc3C2=O)CC(C)O1 +524847,CC1CN(C(=O)CCN2C(=O)c3ccccc3C2=O)CC(C)O1,317.14958,[M+H]+,30.0,test,CC1CN(C(=O)CCN2C(=O)c3ccccc3C2=O)CC(C)O1 +524848,CC1CN(C(=O)CCN2C(=O)c3ccccc3C2=O)CC(C)O1,317.14958,[M+H]+,60.0,test,CC1CN(C(=O)CCN2C(=O)c3ccccc3C2=O)CC(C)O1 +524849,CC1CN(C(=O)CCN2C(=O)c3ccccc3C2=O)CC(C)O1,317.14958,[M+H]+,20.0,test,CC1CN(C(=O)CCN2C(=O)c3ccccc3C2=O)CC(C)O1 +524850,COC1(CNC(=O)CN2C(=O)CCC2=O)Cc2ccccc2C1,317.14958,[M+H]+,20.0,test,COC1(CNC(=O)CN2C(=O)CCC2=O)Cc2ccccc2C1 +524851,COC1(CNC(=O)CN2C(=O)CCC2=O)Cc2ccccc2C1,317.14958,[M+H]+,20.0,test,COC1(CNC(=O)CN2C(=O)CCC2=O)Cc2ccccc2C1 +524852,COC1(CNC(=O)CN2C(=O)CCC2=O)Cc2ccccc2C1,317.14958,[M+H]+,60.0,test,COC1(CNC(=O)CN2C(=O)CCC2=O)Cc2ccccc2C1 +524853,COC1(CNC(=O)CN2C(=O)CCC2=O)Cc2ccccc2C1,317.14958,[M+H]+,15.0,test,COC1(CNC(=O)CN2C(=O)CCC2=O)Cc2ccccc2C1 +524854,COC1(CNC(=O)CN2C(=O)CCC2=O)Cc2ccccc2C1,317.14958,[M+H]+,20.0,test,COC1(CNC(=O)CN2C(=O)CCC2=O)Cc2ccccc2C1 +524855,COc1ccc(OCC(=O)Nc2onc3c2CC(C)CC3)cc1,317.14958,[M+H]+,20.0,test,COc1ccc(OCC(=O)Nc2onc3c2CC(C)CC3)cc1 +524856,COc1ccc(OCC(=O)Nc2onc3c2CC(C)CC3)cc1,317.14958,[M+H]+,20.0,test,COc1ccc(OCC(=O)Nc2onc3c2CC(C)CC3)cc1 +524857,COc1ccc(OCC(=O)Nc2onc3c2CC(C)CC3)cc1,317.14958,[M+H]+,60.0,test,COc1ccc(OCC(=O)Nc2onc3c2CC(C)CC3)cc1 +524858,COc1ccc(OCC(=O)Nc2onc3c2CC(C)CC3)cc1,317.14958,[M+H]+,30.0,test,COc1ccc(OCC(=O)Nc2onc3c2CC(C)CC3)cc1 +524859,COc1ccc(OCC(=O)Nc2onc3c2CC(C)CC3)cc1,317.14958,[M+H]+,20.0,test,COc1ccc(OCC(=O)Nc2onc3c2CC(C)CC3)cc1 +524860,COc1ccc(OCC(=O)Nc2onc3c2CC(C)CC3)cc1,317.14958,[M+H]+,60.0,test,COc1ccc(OCC(=O)Nc2onc3c2CC(C)CC3)cc1 +524861,COc1ccc(OCC(=O)Nc2onc3c2CC(C)CC3)cc1,317.14958,[M+H]+,30.0,test,COc1ccc(OCC(=O)Nc2onc3c2CC(C)CC3)cc1 +524862,COc1ccc(OCC(=O)Nc2onc3c2CC(C)CC3)cc1,317.14958,[M+H]+,20.0,test,COc1ccc(OCC(=O)Nc2onc3c2CC(C)CC3)cc1 +524863,CSCCNC(=O)c1c2cnn(C(C)C)c2nc(-c2ccco2)c1,343.12342,[M-H]-,20.0,test,CSCCNC(=O)c1cc(-c2ccco2)nc2c1cnn2C(C)C +524864,CSCCNC(=O)c1c2cnn(C(C)C)c2nc(-c2ccco2)c1,343.12342,[M-H]-,20.0,test,CSCCNC(=O)c1cc(-c2ccco2)nc2c1cnn2C(C)C +524865,CSCCNC(=O)c1c2cnn(C(C)C)c2nc(-c2ccco2)c1,343.12342,[M-H]-,60.0,test,CSCCNC(=O)c1cc(-c2ccco2)nc2c1cnn2C(C)C +524866,CSCCNC(=O)c1c2cnn(C(C)C)c2nc(-c2ccco2)c1,343.12342,[M-H]-,20.0,test,CSCCNC(=O)c1cc(-c2ccco2)nc2c1cnn2C(C)C +524867,CSCCNC(=O)c1c2cnn(C(C)C)c2nc(-c2ccco2)c1,343.12342,[M-H]-,45.0,test,CSCCNC(=O)c1cc(-c2ccco2)nc2c1cnn2C(C)C +524868,CSCCNC(=O)c1c2cnn(C(C)C)c2nc(-c2ccco2)c1,379.1001,[M+Cl]-,20.0,test,CSCCNC(=O)c1cc(-c2ccco2)nc2c1cnn2C(C)C +524869,CSCCNC(=O)c1c2cnn(C(C)C)c2nc(-c2ccco2)c1,379.1001,[M+Cl]-,20.0,test,CSCCNC(=O)c1cc(-c2ccco2)nc2c1cnn2C(C)C +524870,CSCCNC(=O)c1c2cnn(C(C)C)c2nc(-c2ccco2)c1,379.1001,[M+Cl]-,60.0,test,CSCCNC(=O)c1cc(-c2ccco2)nc2c1cnn2C(C)C +524871,CSCCNC(=O)c1c2cnn(C(C)C)c2nc(-c2ccco2)c1,379.1001,[M+Cl]-,15.0,test,CSCCNC(=O)c1cc(-c2ccco2)nc2c1cnn2C(C)C +524872,CSCCNC(=O)c1c2cnn(C(C)C)c2nc(-c2ccco2)c1,379.1001,[M+Cl]-,20.0,test,CSCCNC(=O)c1cc(-c2ccco2)nc2c1cnn2C(C)C +524873,CSCCNC(=O)c1c2cnn(C(C)C)c2nc(-c2ccco2)c1,389.1289,[M+FA]-,20.0,test,CSCCNC(=O)c1cc(-c2ccco2)nc2c1cnn2C(C)C +524874,CSCCNC(=O)c1c2cnn(C(C)C)c2nc(-c2ccco2)c1,389.1289,[M+FA]-,20.0,test,CSCCNC(=O)c1cc(-c2ccco2)nc2c1cnn2C(C)C +524875,CSCCNC(=O)c1c2cnn(C(C)C)c2nc(-c2ccco2)c1,389.1289,[M+FA]-,60.0,test,CSCCNC(=O)c1cc(-c2ccco2)nc2c1cnn2C(C)C +524876,CSCCNC(=O)c1c2cnn(C(C)C)c2nc(-c2ccco2)c1,389.1289,[M+FA]-,15.0,test,CSCCNC(=O)c1cc(-c2ccco2)nc2c1cnn2C(C)C +524877,CSCCNC(=O)c1c2cnn(C(C)C)c2nc(-c2ccco2)c1,389.1289,[M+FA]-,20.0,test,CSCCNC(=O)c1cc(-c2ccco2)nc2c1cnn2C(C)C +524878,CS(=O)(=O)C1CCN(c2nc(-c3cnccc3)nc3c2CCC3)C1,389.1289,[M+FA]-,20.0,test,CS(=O)(=O)C1CCN(c2nc(-c3cccnc3)nc3c2CCC3)C1 +524879,CS(=O)(=O)C1CCN(c2nc(-c3cnccc3)nc3c2CCC3)C1,389.1289,[M+FA]-,60.0,test,CS(=O)(=O)C1CCN(c2nc(-c3cccnc3)nc3c2CCC3)C1 +524880,CS(=O)(=O)C1CCN(c2nc(-c3cnccc3)nc3c2CCC3)C1,389.1289,[M+FA]-,15.0,test,CS(=O)(=O)C1CCN(c2nc(-c3cccnc3)nc3c2CCC3)C1 +524881,CS(=O)(=O)C1CCN(c2nc(-c3cnccc3)nc3c2CCC3)C1,389.1289,[M+FA]-,20.0,test,CS(=O)(=O)C1CCN(c2nc(-c3cccnc3)nc3c2CCC3)C1 +524882,CNC(=O)C1CCCCN1C(=O)Cc1csc(-c2cnccc2)n1,345.13797,[M+H]+,20.0,test,CNC(=O)C1CCCCN1C(=O)Cc1csc(-c2cccnc2)n1 +524883,CNC(=O)C1CCCCN1C(=O)Cc1csc(-c2cnccc2)n1,345.13797,[M+H]+,20.0,test,CNC(=O)C1CCCCN1C(=O)Cc1csc(-c2cccnc2)n1 +524884,CNC(=O)C1CCCCN1C(=O)Cc1csc(-c2cnccc2)n1,345.13797,[M+H]+,60.0,test,CNC(=O)C1CCCCN1C(=O)Cc1csc(-c2cccnc2)n1 +524885,CNC(=O)C1CCCCN1C(=O)Cc1csc(-c2cnccc2)n1,345.13797,[M+H]+,15.0,test,CNC(=O)C1CCCCN1C(=O)Cc1csc(-c2cccnc2)n1 +524886,CNC(=O)C1CCCCN1C(=O)Cc1csc(-c2cnccc2)n1,345.13797,[M+H]+,20.0,test,CNC(=O)C1CCCCN1C(=O)Cc1csc(-c2cccnc2)n1 +524887,CS(=O)(=O)C1CCN(c2nc(-c3cnccc3)nc3c2CCC3)C1,345.13797,[M+H]+,20.0,test,CS(=O)(=O)C1CCN(c2nc(-c3cccnc3)nc3c2CCC3)C1 +524888,CS(=O)(=O)C1CCN(c2nc(-c3cnccc3)nc3c2CCC3)C1,345.13797,[M+H]+,20.0,test,CS(=O)(=O)C1CCN(c2nc(-c3cccnc3)nc3c2CCC3)C1 +524889,CS(=O)(=O)C1CCN(c2nc(-c3cnccc3)nc3c2CCC3)C1,345.13797,[M+H]+,60.0,test,CS(=O)(=O)C1CCN(c2nc(-c3cccnc3)nc3c2CCC3)C1 +524890,CS(=O)(=O)C1CCN(c2nc(-c3cnccc3)nc3c2CCC3)C1,345.13797,[M+H]+,20.0,test,CS(=O)(=O)C1CCN(c2nc(-c3cccnc3)nc3c2CCC3)C1 +524891,CS(=O)(=O)C1CCN(c2nc(-c3cnccc3)nc3c2CCC3)C1,345.13797,[M+H]+,45.0,test,CS(=O)(=O)C1CCN(c2nc(-c3cccnc3)nc3c2CCC3)C1 +524892,CSCCNC(=O)c1c2cnn(C(C)C)c2nc(-c2ccco2)c1,345.13797,[M+H]+,20.0,test,CSCCNC(=O)c1cc(-c2ccco2)nc2c1cnn2C(C)C +524893,CSCCNC(=O)c1c2cnn(C(C)C)c2nc(-c2ccco2)c1,345.13797,[M+H]+,20.0,test,CSCCNC(=O)c1cc(-c2ccco2)nc2c1cnn2C(C)C +524894,CSCCNC(=O)c1c2cnn(C(C)C)c2nc(-c2ccco2)c1,345.13797,[M+H]+,60.0,test,CSCCNC(=O)c1cc(-c2ccco2)nc2c1cnn2C(C)C +524895,CSCCNC(=O)c1c2cnn(C(C)C)c2nc(-c2ccco2)c1,345.13797,[M+H]+,30.0,test,CSCCNC(=O)c1cc(-c2ccco2)nc2c1cnn2C(C)C +524896,CSCCNC(=O)c1c2cnn(C(C)C)c2nc(-c2ccco2)c1,345.13797,[M+H]+,20.0,test,CSCCNC(=O)c1cc(-c2ccco2)nc2c1cnn2C(C)C +524897,Cc1nnc(C(=O)NC(C)C2CN(C(=O)c3ccc(C)s3)C2)cc1,345.13797,[M+H]+,20.0,test,Cc1ccc(C(=O)NC(C)C2CN(C(=O)c3ccc(C)s3)C2)nn1 +524898,Cc1nnc(C(=O)NC(C)C2CN(C(=O)c3ccc(C)s3)C2)cc1,345.13797,[M+H]+,20.0,test,Cc1ccc(C(=O)NC(C)C2CN(C(=O)c3ccc(C)s3)C2)nn1 +524899,Cc1nnc(C(=O)NC(C)C2CN(C(=O)c3ccc(C)s3)C2)cc1,345.13797,[M+H]+,60.0,test,Cc1ccc(C(=O)NC(C)C2CN(C(=O)c3ccc(C)s3)C2)nn1 +524900,Cc1nnc(C(=O)NC(C)C2CN(C(=O)c3ccc(C)s3)C2)cc1,345.13797,[M+H]+,30.0,test,Cc1ccc(C(=O)NC(C)C2CN(C(=O)c3ccc(C)s3)C2)nn1 +524901,Cc1nnc(C(=O)NC(C)C2CN(C(=O)c3ccc(C)s3)C2)cc1,345.13797,[M+H]+,20.0,test,Cc1ccc(C(=O)NC(C)C2CN(C(=O)c3ccc(C)s3)C2)nn1 +524902,NC(=O)c1c(NC(=O)C2CCCCC2)sc(Nc2ccccc2)n1,343.12342,[M-H]-,20.0,test,NC(=O)c1nc(Nc2ccccc2)sc1NC(=O)C1CCCCC1 +524903,NC(=O)c1c(NC(=O)C2CCCCC2)sc(Nc2ccccc2)n1,343.12342,[M-H]-,20.0,test,NC(=O)c1nc(Nc2ccccc2)sc1NC(=O)C1CCCCC1 +524904,NC(=O)c1c(NC(=O)C2CCCCC2)sc(Nc2ccccc2)n1,343.12342,[M-H]-,60.0,test,NC(=O)c1nc(Nc2ccccc2)sc1NC(=O)C1CCCCC1 +524905,NC(=O)c1c(NC(=O)C2CCCCC2)sc(Nc2ccccc2)n1,343.12342,[M-H]-,30.0,test,NC(=O)c1nc(Nc2ccccc2)sc1NC(=O)C1CCCCC1 +524906,NC(=O)c1c(NC(=O)C2CCCCC2)sc(Nc2ccccc2)n1,343.12342,[M-H]-,20.0,test,NC(=O)c1nc(Nc2ccccc2)sc1NC(=O)C1CCCCC1 +524907,NC(=O)c1c(NC(=O)C2CCCCC2)sc(Nc2ccccc2)n1,345.13797,[M+H]+,20.0,test,NC(=O)c1nc(Nc2ccccc2)sc1NC(=O)C1CCCCC1 +524908,NC(=O)c1c(NC(=O)C2CCCCC2)sc(Nc2ccccc2)n1,345.13797,[M+H]+,20.0,test,NC(=O)c1nc(Nc2ccccc2)sc1NC(=O)C1CCCCC1 +524909,NC(=O)c1c(NC(=O)C2CCCCC2)sc(Nc2ccccc2)n1,345.13797,[M+H]+,60.0,test,NC(=O)c1nc(Nc2ccccc2)sc1NC(=O)C1CCCCC1 +524910,NC(=O)c1c(NC(=O)C2CCCCC2)sc(Nc2ccccc2)n1,345.13797,[M+H]+,15.0,test,NC(=O)c1nc(Nc2ccccc2)sc1NC(=O)C1CCCCC1 +524911,NC(=O)c1c(NC(=O)C2CCCCC2)sc(Nc2ccccc2)n1,345.13797,[M+H]+,20.0,test,NC(=O)c1nc(Nc2ccccc2)sc1NC(=O)C1CCCCC1 +524912,O=C(c1c2CCCCc2no1)N1CC2CN(c3nccs3)CC2C1,345.13797,[M+H]+,20.0,test,O=C(c1onc2c1CCCC2)N1CC2CN(c3nccs3)CC2C1 +524913,O=C(c1c2CCCCc2no1)N1CC2CN(c3nccs3)CC2C1,345.13797,[M+H]+,20.0,test,O=C(c1onc2c1CCCC2)N1CC2CN(c3nccs3)CC2C1 +524914,O=C(c1c2CCCCc2no1)N1CC2CN(c3nccs3)CC2C1,345.13797,[M+H]+,60.0,test,O=C(c1onc2c1CCCC2)N1CC2CN(c3nccs3)CC2C1 +524915,O=C(c1c2CCCCc2no1)N1CC2CN(c3nccs3)CC2C1,345.13797,[M+H]+,20.0,test,O=C(c1onc2c1CCCC2)N1CC2CN(c3nccs3)CC2C1 +524916,O=C(c1c2CCCCc2no1)N1CC2CN(c3nccs3)CC2C1,345.13797,[M+H]+,45.0,test,O=C(c1onc2c1CCCC2)N1CC2CN(c3nccs3)CC2C1 +524917,O=C(c1c2CCCCc2no1)N1CC2CN(c3nccs3)CC2C1,345.13797,[M+H]+,60.0,test,O=C(c1onc2c1CCCC2)N1CC2CN(c3nccs3)CC2C1 +524918,O=C(c1c2CCCCc2no1)N1CC2CN(c3nccs3)CC2C1,345.13797,[M+H]+,20.0,test,O=C(c1onc2c1CCCC2)N1CC2CN(c3nccs3)CC2C1 +524919,O=C(c1c2CCCCc2no1)N1CC2CN(c3nccs3)CC2C1,345.13797,[M+H]+,45.0,test,O=C(c1onc2c1CCCC2)N1CC2CN(c3nccs3)CC2C1 +524920,Cc1cc(=O)nc(SCC(=O)N2CCN(c3ccccc3)CC2)[nH]1,343.12342,[M-H]-,20.0,test,Cc1cc(=O)nc(SCC(=O)N2CCN(c3ccccc3)CC2)[nH]1 +524921,Cc1cc(=O)nc(SCC(=O)N2CCN(c3ccccc3)CC2)[nH]1,343.12342,[M-H]-,20.0,test,Cc1cc(=O)nc(SCC(=O)N2CCN(c3ccccc3)CC2)[nH]1 +524922,Cc1cc(=O)nc(SCC(=O)N2CCN(c3ccccc3)CC2)[nH]1,343.12342,[M-H]-,60.0,test,Cc1cc(=O)nc(SCC(=O)N2CCN(c3ccccc3)CC2)[nH]1 +524923,Cc1cc(=O)nc(SCC(=O)N2CCN(c3ccccc3)CC2)[nH]1,343.12342,[M-H]-,30.0,test,Cc1cc(=O)nc(SCC(=O)N2CCN(c3ccccc3)CC2)[nH]1 +524924,Cc1cc(=O)nc(SCC(=O)N2CCN(c3ccccc3)CC2)[nH]1,343.12342,[M-H]-,20.0,test,Cc1cc(=O)nc(SCC(=O)N2CCN(c3ccccc3)CC2)[nH]1 +524925,CCOC(=O)C(CC)Sc1nnc(-c2c[nH]c3ccccc23)n1C,343.12342,[M-H]-,20.0,test,CCOC(=O)C(CC)Sc1nnc(-c2c[nH]c3ccccc23)n1C +524926,CCOC(=O)C(CC)Sc1nnc(-c2c[nH]c3ccccc23)n1C,343.12342,[M-H]-,20.0,test,CCOC(=O)C(CC)Sc1nnc(-c2c[nH]c3ccccc23)n1C +524927,CCOC(=O)C(CC)Sc1nnc(-c2c[nH]c3ccccc23)n1C,343.12342,[M-H]-,15.0,test,CCOC(=O)C(CC)Sc1nnc(-c2c[nH]c3ccccc23)n1C +524928,CCOC(=O)C(CC)Sc1nnc(-c2c[nH]c3ccccc23)n1C,343.12342,[M-H]-,60.0,test,CCOC(=O)C(CC)Sc1nnc(-c2c[nH]c3ccccc23)n1C +524929,CCOC(=O)C(CC)Sc1nnc(-c2c[nH]c3ccccc23)n1C,343.12342,[M-H]-,30.0,test,CCOC(=O)C(CC)Sc1nnc(-c2c[nH]c3ccccc23)n1C +524930,CCOC(=O)C(CC)Sc1nnc(-c2c[nH]c3ccccc23)n1C,343.12342,[M-H]-,20.0,test,CCOC(=O)C(CC)Sc1nnc(-c2c[nH]c3ccccc23)n1C +524931,CCOC(=O)C(CC)Sc1nnc(-c2c[nH]c3ccccc23)n1C,343.12342,[M-H]-,20.0,test,CCOC(=O)C(CC)Sc1nnc(-c2c[nH]c3ccccc23)n1C +524932,CCOC(=O)C(CC)Sc1nnc(-c2c[nH]c3ccccc23)n1C,343.12342,[M-H]-,60.0,test,CCOC(=O)C(CC)Sc1nnc(-c2c[nH]c3ccccc23)n1C +524933,CC(C)Cc1nnc(NC(=O)COc2cccc3c2ccn3C)s1,343.12342,[M-H]-,20.0,test,CC(C)Cc1nnc(NC(=O)COc2cccc3c2ccn3C)s1 +524934,CC(C)Cc1nnc(NC(=O)COc2cccc3c2ccn3C)s1,343.12342,[M-H]-,20.0,test,CC(C)Cc1nnc(NC(=O)COc2cccc3c2ccn3C)s1 +524935,CC(C)Cc1nnc(NC(=O)COc2cccc3c2ccn3C)s1,343.12342,[M-H]-,45.0,test,CC(C)Cc1nnc(NC(=O)COc2cccc3c2ccn3C)s1 +524936,CC(C)Cc1nnc(NC(=O)COc2cccc3c2ccn3C)s1,343.12342,[M-H]-,60.0,test,CC(C)Cc1nnc(NC(=O)COc2cccc3c2ccn3C)s1 +524937,CC(C)Cc1nnc(NC(=O)COc2cccc3c2ccn3C)s1,343.12342,[M-H]-,20.0,test,CC(C)Cc1nnc(NC(=O)COc2cccc3c2ccn3C)s1 +524938,Cc1cccc(S(=O)(=O)NCCCc2cnc3cc(C)nn3c2)c1,343.12342,[M-H]-,20.0,test,Cc1cccc(S(=O)(=O)NCCCc2cnc3cc(C)nn3c2)c1 +524939,Cc1cccc(S(=O)(=O)NCCCc2cnc3cc(C)nn3c2)c1,343.12342,[M-H]-,20.0,test,Cc1cccc(S(=O)(=O)NCCCc2cnc3cc(C)nn3c2)c1 +524940,Cc1cccc(S(=O)(=O)NCCCc2cnc3cc(C)nn3c2)c1,343.12342,[M-H]-,60.0,test,Cc1cccc(S(=O)(=O)NCCCc2cnc3cc(C)nn3c2)c1 +524941,Cc1cccc(S(=O)(=O)NCCCc2cnc3cc(C)nn3c2)c1,343.12342,[M-H]-,30.0,test,Cc1cccc(S(=O)(=O)NCCCc2cnc3cc(C)nn3c2)c1 +524942,Cc1cccc(S(=O)(=O)NCCCc2cnc3cc(C)nn3c2)c1,343.12342,[M-H]-,20.0,test,Cc1cccc(S(=O)(=O)NCCCc2cnc3cc(C)nn3c2)c1 +524943,Cc1nn(C)c(C)c1CN(C)S(=O)(=O)c1cccc2cccnc12,345.13797,[M+H]+,20.0,test,Cc1nn(C)c(C)c1CN(C)S(=O)(=O)c1cccc2cccnc12 +524944,Cc1nn(C)c(C)c1CN(C)S(=O)(=O)c1cccc2cccnc12,345.13797,[M+H]+,20.0,test,Cc1nn(C)c(C)c1CN(C)S(=O)(=O)c1cccc2cccnc12 +524945,Cc1nn(C)c(C)c1CN(C)S(=O)(=O)c1cccc2cccnc12,345.13797,[M+H]+,60.0,test,Cc1nn(C)c(C)c1CN(C)S(=O)(=O)c1cccc2cccnc12 +524946,Cc1nn(C)c(C)c1CN(C)S(=O)(=O)c1cccc2cccnc12,345.13797,[M+H]+,15.0,test,Cc1nn(C)c(C)c1CN(C)S(=O)(=O)c1cccc2cccnc12 +524947,Cc1nn(C)c(C)c1CN(C)S(=O)(=O)c1cccc2cccnc12,345.13797,[M+H]+,20.0,test,Cc1nn(C)c(C)c1CN(C)S(=O)(=O)c1cccc2cccnc12 +524948,CC(=O)Nc1c(-c2ccccn2)nsc1C(=O)N1CCC(C)CC1,345.13797,[M+H]+,20.0,test,CC(=O)Nc1c(-c2ccccn2)nsc1C(=O)N1CCC(C)CC1 +524949,CC(=O)Nc1c(-c2ccccn2)nsc1C(=O)N1CCC(C)CC1,345.13797,[M+H]+,20.0,test,CC(=O)Nc1c(-c2ccccn2)nsc1C(=O)N1CCC(C)CC1 +524950,CC(=O)Nc1c(-c2ccccn2)nsc1C(=O)N1CCC(C)CC1,345.13797,[M+H]+,60.0,test,CC(=O)Nc1c(-c2ccccn2)nsc1C(=O)N1CCC(C)CC1 +524951,CC(=O)Nc1c(-c2ccccn2)nsc1C(=O)N1CCC(C)CC1,345.13797,[M+H]+,15.0,test,CC(=O)Nc1c(-c2ccccn2)nsc1C(=O)N1CCC(C)CC1 +524952,CC(=O)Nc1c(-c2ccccn2)nsc1C(=O)N1CCC(C)CC1,345.13797,[M+H]+,20.0,test,CC(=O)Nc1c(-c2ccccn2)nsc1C(=O)N1CCC(C)CC1 +524953,CC(=O)Nc1c(-c2ccccn2)nsc1C(=O)N1CCC(C)CC1,345.13797,[M+H]+,20.0,test,CC(=O)Nc1c(-c2ccccn2)nsc1C(=O)N1CCC(C)CC1 +524954,CC(=O)Nc1c(-c2ccccn2)nsc1C(=O)N1CCC(C)CC1,345.13797,[M+H]+,60.0,test,CC(=O)Nc1c(-c2ccccn2)nsc1C(=O)N1CCC(C)CC1 +524955,CC(=O)Nc1c(-c2ccccn2)nsc1C(=O)N1CCC(C)CC1,345.13797,[M+H]+,15.0,test,CC(=O)Nc1c(-c2ccccn2)nsc1C(=O)N1CCC(C)CC1 +524956,Cc1cc(=O)nc(SCC(=O)N2CCN(c3ccccc3)CC2)[nH]1,345.13797,[M+H]+,20.0,test,Cc1cc(=O)nc(SCC(=O)N2CCN(c3ccccc3)CC2)[nH]1 +524957,Cc1cc(=O)nc(SCC(=O)N2CCN(c3ccccc3)CC2)[nH]1,345.13797,[M+H]+,20.0,test,Cc1cc(=O)nc(SCC(=O)N2CCN(c3ccccc3)CC2)[nH]1 +524958,Cc1cc(=O)nc(SCC(=O)N2CCN(c3ccccc3)CC2)[nH]1,345.13797,[M+H]+,60.0,test,Cc1cc(=O)nc(SCC(=O)N2CCN(c3ccccc3)CC2)[nH]1 +524959,Cc1cc(=O)nc(SCC(=O)N2CCN(c3ccccc3)CC2)[nH]1,345.13797,[M+H]+,15.0,test,Cc1cc(=O)nc(SCC(=O)N2CCN(c3ccccc3)CC2)[nH]1 +524960,Cc1cc(=O)nc(SCC(=O)N2CCN(c3ccccc3)CC2)[nH]1,345.13797,[M+H]+,20.0,test,Cc1cc(=O)nc(SCC(=O)N2CCN(c3ccccc3)CC2)[nH]1 +524961,Cc1cc(=O)nc(SCC(=O)N2CCN(c3ccccc3)CC2)[nH]1,345.13797,[M+H]+,60.0,test,Cc1cc(=O)nc(SCC(=O)N2CCN(c3ccccc3)CC2)[nH]1 +524962,Cc1cc(=O)nc(SCC(=O)N2CCN(c3ccccc3)CC2)[nH]1,345.13797,[M+H]+,15.0,test,Cc1cc(=O)nc(SCC(=O)N2CCN(c3ccccc3)CC2)[nH]1 +524963,Cc1cc(=O)nc(SCC(=O)N2CCN(c3ccccc3)CC2)[nH]1,345.13797,[M+H]+,20.0,test,Cc1cc(=O)nc(SCC(=O)N2CCN(c3ccccc3)CC2)[nH]1 +524964,CCC(C)NC(=O)Cn1cnc2c(sc3nc(C)cc(C)c32)c1=O,345.13797,[M+H]+,20.0,test,CCC(C)NC(=O)Cn1cnc2c(sc3nc(C)cc(C)c32)c1=O +524965,CCC(C)NC(=O)Cn1cnc2c(sc3nc(C)cc(C)c32)c1=O,345.13797,[M+H]+,20.0,test,CCC(C)NC(=O)Cn1cnc2c(sc3nc(C)cc(C)c32)c1=O +524966,CCC(C)NC(=O)Cn1cnc2c(sc3nc(C)cc(C)c32)c1=O,345.13797,[M+H]+,60.0,test,CCC(C)NC(=O)Cn1cnc2c(sc3nc(C)cc(C)c32)c1=O +524967,CCC(C)NC(=O)Cn1cnc2c(sc3nc(C)cc(C)c32)c1=O,345.13797,[M+H]+,20.0,test,CCC(C)NC(=O)Cn1cnc2c(sc3nc(C)cc(C)c32)c1=O +524968,CCC(C)NC(=O)Cn1cnc2c(sc3nc(C)cc(C)c32)c1=O,345.13797,[M+H]+,60.0,test,CCC(C)NC(=O)Cn1cnc2c(sc3nc(C)cc(C)c32)c1=O +524969,Cc1cccc(S(=O)(=O)NCCCc2cnc3cc(C)nn3c2)c1,345.13797,[M+H]+,20.0,test,Cc1cccc(S(=O)(=O)NCCCc2cnc3cc(C)nn3c2)c1 +524970,Cc1cccc(S(=O)(=O)NCCCc2cnc3cc(C)nn3c2)c1,345.13797,[M+H]+,20.0,test,Cc1cccc(S(=O)(=O)NCCCc2cnc3cc(C)nn3c2)c1 +524971,Cc1cccc(S(=O)(=O)NCCCc2cnc3cc(C)nn3c2)c1,345.13797,[M+H]+,45.0,test,Cc1cccc(S(=O)(=O)NCCCc2cnc3cc(C)nn3c2)c1 +524972,Cc1cccc(S(=O)(=O)NCCCc2cnc3cc(C)nn3c2)c1,345.13797,[M+H]+,60.0,test,Cc1cccc(S(=O)(=O)NCCCc2cnc3cc(C)nn3c2)c1 +524973,Cc1cccc(S(=O)(=O)NCCCc2cnc3cc(C)nn3c2)c1,345.13797,[M+H]+,20.0,test,Cc1cccc(S(=O)(=O)NCCCc2cnc3cc(C)nn3c2)c1 +524974,Cc1cccc(S(=O)(=O)NCCCc2cnc3cc(C)nn3c2)c1,345.13797,[M+H]+,45.0,test,Cc1cccc(S(=O)(=O)NCCCc2cnc3cc(C)nn3c2)c1 +524975,Cc1cccc(S(=O)(=O)NCCCc2cnc3cc(C)nn3c2)c1,345.13797,[M+H]+,60.0,test,Cc1cccc(S(=O)(=O)NCCCc2cnc3cc(C)nn3c2)c1 +524976,Cc1cccc(S(=O)(=O)NCCCc2cnc3cc(C)nn3c2)c1,345.13797,[M+H]+,20.0,test,Cc1cccc(S(=O)(=O)NCCCc2cnc3cc(C)nn3c2)c1 +524977,CC(C)Cc1nnc(NC(=O)COc2cccc3c2ccn3C)s1,345.13797,[M+H]+,20.0,test,CC(C)Cc1nnc(NC(=O)COc2cccc3c2ccn3C)s1 +524978,CC(C)Cc1nnc(NC(=O)COc2cccc3c2ccn3C)s1,345.13797,[M+H]+,20.0,test,CC(C)Cc1nnc(NC(=O)COc2cccc3c2ccn3C)s1 +524979,CC(C)Cc1nnc(NC(=O)COc2cccc3c2ccn3C)s1,345.13797,[M+H]+,60.0,test,CC(C)Cc1nnc(NC(=O)COc2cccc3c2ccn3C)s1 +524980,CC(C)Cc1nnc(NC(=O)COc2cccc3c2ccn3C)s1,345.13797,[M+H]+,30.0,test,CC(C)Cc1nnc(NC(=O)COc2cccc3c2ccn3C)s1 +524981,CC(C)Cc1nnc(NC(=O)COc2cccc3c2ccn3C)s1,345.13797,[M+H]+,20.0,test,CC(C)Cc1nnc(NC(=O)COc2cccc3c2ccn3C)s1 +524982,Cc1cccnc1NC(=O)CC1CSc2nc(C(C)C)cc(=O)n21,345.13797,[M+H]+,20.0,test,Cc1cccnc1NC(=O)CC1CSc2nc(C(C)C)cc(=O)n21 +524983,Cc1cccnc1NC(=O)CC1CSc2nc(C(C)C)cc(=O)n21,345.13797,[M+H]+,20.0,test,Cc1cccnc1NC(=O)CC1CSc2nc(C(C)C)cc(=O)n21 +524984,Cc1cccnc1NC(=O)CC1CSc2nc(C(C)C)cc(=O)n21,345.13797,[M+H]+,60.0,test,Cc1cccnc1NC(=O)CC1CSc2nc(C(C)C)cc(=O)n21 +524985,Cc1cccnc1NC(=O)CC1CSc2nc(C(C)C)cc(=O)n21,345.13797,[M+H]+,30.0,test,Cc1cccnc1NC(=O)CC1CSc2nc(C(C)C)cc(=O)n21 +524986,Cc1cccnc1NC(=O)CC1CSc2nc(C(C)C)cc(=O)n21,345.13797,[M+H]+,20.0,test,Cc1cccnc1NC(=O)CC1CSc2nc(C(C)C)cc(=O)n21 +524987,Cc1cccnc1NC(=O)CC1CSc2nc(C(C)C)cc(=O)n21,345.13797,[M+H]+,60.0,test,Cc1cccnc1NC(=O)CC1CSc2nc(C(C)C)cc(=O)n21 +524988,Cc1cccnc1NC(=O)CC1CSc2nc(C(C)C)cc(=O)n21,345.13797,[M+H]+,30.0,test,Cc1cccnc1NC(=O)CC1CSc2nc(C(C)C)cc(=O)n21 +524989,Cc1cccnc1NC(=O)CC1CSc2nc(C(C)C)cc(=O)n21,345.13797,[M+H]+,20.0,test,Cc1cccnc1NC(=O)CC1CSc2nc(C(C)C)cc(=O)n21 +524990,CCOC(=O)C(CC)Sc1nnc(-c2c[nH]c3ccccc23)n1C,345.13797,[M+H]+,20.0,test,CCOC(=O)C(CC)Sc1nnc(-c2c[nH]c3ccccc23)n1C +524991,CCOC(=O)C(CC)Sc1nnc(-c2c[nH]c3ccccc23)n1C,345.13797,[M+H]+,20.0,test,CCOC(=O)C(CC)Sc1nnc(-c2c[nH]c3ccccc23)n1C +524992,CCOC(=O)C(CC)Sc1nnc(-c2c[nH]c3ccccc23)n1C,345.13797,[M+H]+,45.0,test,CCOC(=O)C(CC)Sc1nnc(-c2c[nH]c3ccccc23)n1C +524993,CCOC(=O)C(CC)Sc1nnc(-c2c[nH]c3ccccc23)n1C,345.13797,[M+H]+,60.0,test,CCOC(=O)C(CC)Sc1nnc(-c2c[nH]c3ccccc23)n1C +524994,CCOC(=O)C(CC)Sc1nnc(-c2c[nH]c3ccccc23)n1C,345.13797,[M+H]+,20.0,test,CCOC(=O)C(CC)Sc1nnc(-c2c[nH]c3ccccc23)n1C +524995,CCOC(=O)C(CC)Sc1nnc(-c2c[nH]c3ccccc23)n1C,345.13797,[M+H]+,60.0,test,CCOC(=O)C(CC)Sc1nnc(-c2c[nH]c3ccccc23)n1C +524996,CCOC(=O)C(CC)Sc1nnc(-c2c[nH]c3ccccc23)n1C,345.13797,[M+H]+,45.0,test,CCOC(=O)C(CC)Sc1nnc(-c2c[nH]c3ccccc23)n1C +524997,CCOC(=O)C(CC)Sc1nnc(-c2c[nH]c3ccccc23)n1C,345.13797,[M+H]+,20.0,test,CCOC(=O)C(CC)Sc1nnc(-c2c[nH]c3ccccc23)n1C +524998,Cc1cc2c(Nc3ccccc3N=C2N2CCN(C)CC2)s1,313.14814,[M+H]+,20.0,test,Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1 +524999,Cc1cc2c(Nc3ccccc3N=C2N2CCN(C)CC2)s1,313.14814,[M+H]+,20.0,test,Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1 +525000,Cc1cc2c(Nc3ccccc3N=C2N2CCN(C)CC2)s1,313.14814,[M+H]+,60.0,test,Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1 +525001,Cc1cc2c(Nc3ccccc3N=C2N2CCN(C)CC2)s1,313.14814,[M+H]+,20.0,test,Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1 +525002,Cc1cc2c(Nc3ccccc3N=C2N2CCN(C)CC2)s1,313.14814,[M+H]+,45.0,test,Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1 +525003,Cc1cc2c(Nc3ccccc3N=C2N2CCN(C)CC2)s1,313.14814,[M+H]+,60.0,test,Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1 +525004,Cc1cc2c(Nc3ccccc3N=C2N2CCN(C)CC2)s1,313.14814,[M+H]+,20.0,test,Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1 +525005,Cc1cc2c(Nc3ccccc3N=C2N2CCN(C)CC2)s1,313.14814,[M+H]+,45.0,test,Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1 +525006,Cc1cc2c(Nc3ccccc3N=C2N2CCN(C)CC2)s1,313.14814,[M+H]+,20.0,test,Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1 +525007,Cc1cc2c(Nc3ccccc3N=C2N2CCN(C)CC2)s1,313.14814,[M+H]+,20.0,test,Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1 +525008,Cc1cc2c(Nc3ccccc3N=C2N2CCN(C)CC2)s1,313.14814,[M+H]+,60.0,test,Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1 +525009,Cc1cc2c(Nc3ccccc3N=C2N2CCN(C)CC2)s1,313.14814,[M+H]+,30.0,test,Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1 +525010,Cc1cc2c(Nc3ccccc3N=C2N2CCN(C)CC2)s1,313.14814,[M+H]+,20.0,test,Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1 +525011,Cc1cc2c(Nc3ccccc3N=C2N2CCN(C)CC2)s1,313.14814,[M+H]+,45.0,test,Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1 +525012,Cc1cc2c(Nc3ccccc3N=C2N2CCN(C)CC2)s1,313.14814,[M+H]+,60.0,test,Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1 +525013,Cc1cc2c(Nc3ccccc3N=C2N2CCN(C)CC2)s1,313.14814,[M+H]+,20.0,test,Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1 +525014,Cc1cc2c(Nc3ccccc3N=C2N2CCN(C)CC2)s1,313.14814,[M+H]+,20.0,test,Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1 +525015,Cc1cc2c(Nc3ccccc3N=C2N2CCN(C)CC2)s1,313.14814,[M+H]+,20.0,test,Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1 +525016,Cc1cc2c(Nc3ccccc3N=C2N2CCN(C)CC2)s1,313.14814,[M+H]+,60.0,test,Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1 +525017,Cc1cc2c(Nc3ccccc3N=C2N2CCN(C)CC2)s1,313.14814,[M+H]+,20.0,test,Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1 +525018,Cc1cc2c(Nc3ccccc3N=C2N2CCN(C)CC2)s1,313.14814,[M+H]+,45.0,test,Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1 +525019,Cc1cc2c(Nc3ccccc3N=C2N2CCN(C)CC2)s1,313.14814,[M+H]+,60.0,test,Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1 +525020,Cc1cc2c(Nc3ccccc3N=C2N2CCN(C)CC2)s1,313.14814,[M+H]+,20.0,test,Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1 +525021,Cc1cc2c(Nc3ccccc3N=C2N2CCN(C)CC2)s1,313.14814,[M+H]+,45.0,test,Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1 +525022,Cc1c2nc(N3CCCCC3c3cn(C)nc3)sc2ccc1,313.14814,[M+H]+,20.0,test,Cc1cccc2sc(N3CCCCC3c3cnn(C)c3)nc12 +525023,Cc1c2nc(N3CCCCC3c3cn(C)nc3)sc2ccc1,313.14814,[M+H]+,20.0,test,Cc1cccc2sc(N3CCCCC3c3cnn(C)c3)nc12 +525024,Cc1c2nc(N3CCCCC3c3cn(C)nc3)sc2ccc1,313.14814,[M+H]+,60.0,test,Cc1cccc2sc(N3CCCCC3c3cnn(C)c3)nc12 +525025,Cc1c2nc(N3CCCCC3c3cn(C)nc3)sc2ccc1,313.14814,[M+H]+,30.0,test,Cc1cccc2sc(N3CCCCC3c3cnn(C)c3)nc12 +525026,Cc1c2nc(N3CCCCC3c3cn(C)nc3)sc2ccc1,313.14814,[M+H]+,20.0,test,Cc1cccc2sc(N3CCCCC3c3cnn(C)c3)nc12 +525027,Cc1c2nc(N3CCCCC3c3cn(C)nc3)sc2ccc1,313.14814,[M+H]+,60.0,test,Cc1cccc2sc(N3CCCCC3c3cnn(C)c3)nc12 +525028,Cc1c2nc(N3CCCCC3c3cn(C)nc3)sc2ccc1,313.14814,[M+H]+,30.0,test,Cc1cccc2sc(N3CCCCC3c3cnn(C)c3)nc12 +525029,Cc1c2nc(N3CCCCC3c3cn(C)nc3)sc2ccc1,313.14814,[M+H]+,20.0,test,Cc1cccc2sc(N3CCCCC3c3cnn(C)c3)nc12 +525030,Cc1cccc(NC2=NC(=S)N(CC#N)C23CCCCC3)c1,311.13359,[M-H]-,20.0,test,Cc1cccc(NC2=NC(=S)N(CC#N)C23CCCCC3)c1 +525031,Cc1cccc(NC2=NC(=S)N(CC#N)C23CCCCC3)c1,311.13359,[M-H]-,20.0,test,Cc1cccc(NC2=NC(=S)N(CC#N)C23CCCCC3)c1 +525032,Cc1cccc(NC2=NC(=S)N(CC#N)C23CCCCC3)c1,311.13359,[M-H]-,45.0,test,Cc1cccc(NC2=NC(=S)N(CC#N)C23CCCCC3)c1 +525033,Cc1cccc(NC2=NC(=S)N(CC#N)C23CCCCC3)c1,311.13359,[M-H]-,60.0,test,Cc1cccc(NC2=NC(=S)N(CC#N)C23CCCCC3)c1 +525034,Cc1cccc(NC2=NC(=S)N(CC#N)C23CCCCC3)c1,311.13359,[M-H]-,20.0,test,Cc1cccc(NC2=NC(=S)N(CC#N)C23CCCCC3)c1 +525035,Cc1cccc(NC2=NC(=S)N(CC#N)C23CCCCC3)c1,311.13359,[M-H]-,20.0,test,Cc1cccc(NC2=NC(=S)N(CC#N)C23CCCCC3)c1 +525036,Cc1cccc(NC2=NC(=S)N(CC#N)C23CCCCC3)c1,311.13359,[M-H]-,45.0,test,Cc1cccc(NC2=NC(=S)N(CC#N)C23CCCCC3)c1 +525037,Cc1cccc(NC2=NC(=S)N(CC#N)C23CCCCC3)c1,311.13359,[M-H]-,60.0,test,Cc1cccc(NC2=NC(=S)N(CC#N)C23CCCCC3)c1 +525038,Cc1cc(C)cc(-c2nnc3sc(C4CCCCC4)nn23)c1,313.14814,[M+H]+,20.0,test,Cc1cc(C)cc(-c2nnc3sc(C4CCCCC4)nn23)c1 +525039,Cc1cc(C)cc(-c2nnc3sc(C4CCCCC4)nn23)c1,313.14814,[M+H]+,20.0,test,Cc1cc(C)cc(-c2nnc3sc(C4CCCCC4)nn23)c1 +525040,Cc1cc(C)cc(-c2nnc3sc(C4CCCCC4)nn23)c1,313.14814,[M+H]+,60.0,test,Cc1cc(C)cc(-c2nnc3sc(C4CCCCC4)nn23)c1 +525041,Cc1cc(C)cc(-c2nnc3sc(C4CCCCC4)nn23)c1,313.14814,[M+H]+,20.0,test,Cc1cc(C)cc(-c2nnc3sc(C4CCCCC4)nn23)c1 +525042,Cc1cc(C)cc(-c2nnc3sc(C4CCCCC4)nn23)c1,313.14814,[M+H]+,20.0,test,Cc1cc(C)cc(-c2nnc3sc(C4CCCCC4)nn23)c1 +525043,Cc1cc(C)cc(-c2nnc3sc(C4CCCCC4)nn23)c1,313.14814,[M+H]+,60.0,test,Cc1cc(C)cc(-c2nnc3sc(C4CCCCC4)nn23)c1 +525044,Cc1cccc2sc(N3CCCCC3c3cnn(C)c3)nc12,313.14814,[M+H]+,20.0,test,Cc1cccc2sc(N3CCCCC3c3cnn(C)c3)nc12 +525045,Cc1cccc2sc(N3CCCCC3c3cnn(C)c3)nc12,313.14814,[M+H]+,20.0,test,Cc1cccc2sc(N3CCCCC3c3cnn(C)c3)nc12 +525046,Cc1cccc2sc(N3CCCCC3c3cnn(C)c3)nc12,313.14814,[M+H]+,60.0,test,Cc1cccc2sc(N3CCCCC3c3cnn(C)c3)nc12 +525047,Cc1cccc2sc(N3CCCCC3c3cnn(C)c3)nc12,313.14814,[M+H]+,30.0,test,Cc1cccc2sc(N3CCCCC3c3cnn(C)c3)nc12 +525048,Cc1cccc2sc(N3CCCCC3c3cnn(C)c3)nc12,313.14814,[M+H]+,20.0,test,Cc1cccc2sc(N3CCCCC3c3cnn(C)c3)nc12 +525049,Cc1cccc2sc(N3CCCCC3c3cnn(C)c3)nc12,313.14814,[M+H]+,30.0,test,Cc1cccc2sc(N3CCCCC3c3cnn(C)c3)nc12 +525050,Cc1cccc2sc(N3CCCCC3c3cnn(C)c3)nc12,313.14814,[M+H]+,60.0,test,Cc1cccc2sc(N3CCCCC3c3cnn(C)c3)nc12 +525051,Cc1cccc2sc(N3CCCCC3c3cnn(C)c3)nc12,313.14814,[M+H]+,20.0,test,Cc1cccc2sc(N3CCCCC3c3cnn(C)c3)nc12 +525052,Cc1cccc(NC2=NC(=S)N(CC#N)C23CCCCC3)c1,313.14814,[M+H]+,20.0,test,Cc1cccc(NC2=NC(=S)N(CC#N)C23CCCCC3)c1 +525053,Cc1cccc(NC2=NC(=S)N(CC#N)C23CCCCC3)c1,313.14814,[M+H]+,20.0,test,Cc1cccc(NC2=NC(=S)N(CC#N)C23CCCCC3)c1 +525054,Cc1cccc(NC2=NC(=S)N(CC#N)C23CCCCC3)c1,313.14814,[M+H]+,45.0,test,Cc1cccc(NC2=NC(=S)N(CC#N)C23CCCCC3)c1 +525055,Cc1cccc(NC2=NC(=S)N(CC#N)C23CCCCC3)c1,313.14814,[M+H]+,60.0,test,Cc1cccc(NC2=NC(=S)N(CC#N)C23CCCCC3)c1 +525056,Cc1cccc(NC2=NC(=S)N(CC#N)C23CCCCC3)c1,313.14814,[M+H]+,20.0,test,Cc1cccc(NC2=NC(=S)N(CC#N)C23CCCCC3)c1 +525057,Cc1cccc(NC2=NC(=S)N(CC#N)C23CCCCC3)c1,313.14814,[M+H]+,45.0,test,Cc1cccc(NC2=NC(=S)N(CC#N)C23CCCCC3)c1 +525058,Cc1cccc(NC2=NC(=S)N(CC#N)C23CCCCC3)c1,313.14814,[M+H]+,60.0,test,Cc1cccc(NC2=NC(=S)N(CC#N)C23CCCCC3)c1 +525059,Cc1cccc(NC2=NC(=S)N(CC#N)C23CCCCC3)c1,313.14814,[M+H]+,20.0,test,Cc1cccc(NC2=NC(=S)N(CC#N)C23CCCCC3)c1 +525060,Cc1cc(NC(=O)N2CCCC(c3c[nH]nc3)C2)cn2ccnc12,323.16258,[M-H]-,20.0,test,Cc1cc(NC(=O)N2CCCC(c3cn[nH]c3)C2)cn2ccnc12 +525061,Cc1cc(NC(=O)N2CCCC(c3c[nH]nc3)C2)cn2ccnc12,323.16258,[M-H]-,20.0,test,Cc1cc(NC(=O)N2CCCC(c3cn[nH]c3)C2)cn2ccnc12 +525062,Cc1cc(NC(=O)N2CCCC(c3c[nH]nc3)C2)cn2ccnc12,323.16258,[M-H]-,60.0,test,Cc1cc(NC(=O)N2CCCC(c3cn[nH]c3)C2)cn2ccnc12 +525063,Cc1cc(NC(=O)N2CCCC(c3c[nH]nc3)C2)cn2ccnc12,323.16258,[M-H]-,20.0,test,Cc1cc(NC(=O)N2CCCC(c3cn[nH]c3)C2)cn2ccnc12 +525064,Cc1cc(NC(=O)N2CCCC(c3c[nH]nc3)C2)cn2ccnc12,323.16258,[M-H]-,45.0,test,Cc1cc(NC(=O)N2CCCC(c3cn[nH]c3)C2)cn2ccnc12 +525065,Cc1cc(NC(=O)N2CCCC(c3c[nH]nc3)C2)cn2ccnc12,369.16806,[M+FA]-,20.0,test,Cc1cc(NC(=O)N2CCCC(c3cn[nH]c3)C2)cn2ccnc12 +525066,Cc1cc(NC(=O)N2CCCC(c3c[nH]nc3)C2)cn2ccnc12,369.16806,[M+FA]-,20.0,test,Cc1cc(NC(=O)N2CCCC(c3cn[nH]c3)C2)cn2ccnc12 +525067,Cc1cc(NC(=O)N2CCCC(c3c[nH]nc3)C2)cn2ccnc12,369.16806,[M+FA]-,60.0,test,Cc1cc(NC(=O)N2CCCC(c3cn[nH]c3)C2)cn2ccnc12 +525068,Cc1cc(NC(=O)N2CCCC(c3c[nH]nc3)C2)cn2ccnc12,369.16806,[M+FA]-,15.0,test,Cc1cc(NC(=O)N2CCCC(c3cn[nH]c3)C2)cn2ccnc12 +525069,Cc1cc(NC(=O)N2CCCC(c3c[nH]nc3)C2)cn2ccnc12,369.16806,[M+FA]-,20.0,test,Cc1cc(NC(=O)N2CCCC(c3cn[nH]c3)C2)cn2ccnc12 +525070,Cc1cc(NC[C@H]2CC[C@@H](c3nc(C4CC4)n[nH]3)O2)c(C#N)cn1,323.16258,[M-H]-,20.0,test,Cc1cc(NC[C@H]2CC[C@@H](c3nc(C4CC4)n[nH]3)O2)c(C#N)cn1 +525071,Cc1cc(NC[C@H]2CC[C@@H](c3nc(C4CC4)n[nH]3)O2)c(C#N)cn1,323.16258,[M-H]-,20.0,test,Cc1cc(NC[C@H]2CC[C@@H](c3nc(C4CC4)n[nH]3)O2)c(C#N)cn1 +525072,Cc1cc(NC[C@H]2CC[C@@H](c3nc(C4CC4)n[nH]3)O2)c(C#N)cn1,323.16258,[M-H]-,60.0,test,Cc1cc(NC[C@H]2CC[C@@H](c3nc(C4CC4)n[nH]3)O2)c(C#N)cn1 +525073,Cc1cc(NC[C@H]2CC[C@@H](c3nc(C4CC4)n[nH]3)O2)c(C#N)cn1,323.16258,[M-H]-,30.0,test,Cc1cc(NC[C@H]2CC[C@@H](c3nc(C4CC4)n[nH]3)O2)c(C#N)cn1 +525074,Cc1cc(NC[C@H]2CC[C@@H](c3nc(C4CC4)n[nH]3)O2)c(C#N)cn1,323.16258,[M-H]-,20.0,test,Cc1cc(NC[C@H]2CC[C@@H](c3nc(C4CC4)n[nH]3)O2)c(C#N)cn1 +525075,CCc1cc(N2CCC(n3c(=O)[nH]c4c3nccc4)CC2)ncn1,323.16258,[M-H]-,20.0,test,CCc1cc(N2CCC(n3c(=O)[nH]c4cccnc43)CC2)ncn1 +525076,CCc1cc(N2CCC(n3c(=O)[nH]c4c3nccc4)CC2)ncn1,323.16258,[M-H]-,20.0,test,CCc1cc(N2CCC(n3c(=O)[nH]c4cccnc43)CC2)ncn1 +525077,CCc1cc(N2CCC(n3c(=O)[nH]c4c3nccc4)CC2)ncn1,323.16258,[M-H]-,60.0,test,CCc1cc(N2CCC(n3c(=O)[nH]c4cccnc43)CC2)ncn1 +525078,CCc1cc(N2CCC(n3c(=O)[nH]c4c3nccc4)CC2)ncn1,323.16258,[M-H]-,20.0,test,CCc1cc(N2CCC(n3c(=O)[nH]c4cccnc43)CC2)ncn1 +525079,CCc1cc(N2CCC(n3c(=O)[nH]c4c3nccc4)CC2)ncn1,323.16258,[M-H]-,45.0,test,CCc1cc(N2CCC(n3c(=O)[nH]c4cccnc43)CC2)ncn1 +525080,Cc1nn(C)c(C(=O)NCCc2nnc(-c3ccccc3)n2C)c1,323.16258,[M-H]-,20.0,test,Cc1cc(C(=O)NCCc2nnc(-c3ccccc3)n2C)n(C)n1 +525081,Cc1nn(C)c(C(=O)NCCc2nnc(-c3ccccc3)n2C)c1,323.16258,[M-H]-,20.0,test,Cc1cc(C(=O)NCCc2nnc(-c3ccccc3)n2C)n(C)n1 +525082,Cc1nn(C)c(C(=O)NCCc2nnc(-c3ccccc3)n2C)c1,323.16258,[M-H]-,60.0,test,Cc1cc(C(=O)NCCc2nnc(-c3ccccc3)n2C)n(C)n1 +525083,Cc1nn(C)c(C(=O)NCCc2nnc(-c3ccccc3)n2C)c1,323.16258,[M-H]-,30.0,test,Cc1cc(C(=O)NCCc2nnc(-c3ccccc3)n2C)n(C)n1 +525084,Cc1nn(C)c(C(=O)NCCc2nnc(-c3ccccc3)n2C)c1,323.16258,[M-H]-,20.0,test,Cc1cc(C(=O)NCCc2nnc(-c3ccccc3)n2C)n(C)n1 +525085,CCc1cc(N2CCC(n3c(=O)[nH]c4c3nccc4)CC2)ncn1,325.17713,[M+H]+,20.0,test,CCc1cc(N2CCC(n3c(=O)[nH]c4cccnc43)CC2)ncn1 +525086,CCc1cc(N2CCC(n3c(=O)[nH]c4c3nccc4)CC2)ncn1,325.17713,[M+H]+,20.0,test,CCc1cc(N2CCC(n3c(=O)[nH]c4cccnc43)CC2)ncn1 +525087,CCc1cc(N2CCC(n3c(=O)[nH]c4c3nccc4)CC2)ncn1,325.17713,[M+H]+,60.0,test,CCc1cc(N2CCC(n3c(=O)[nH]c4cccnc43)CC2)ncn1 +525088,CCc1cc(N2CCC(n3c(=O)[nH]c4c3nccc4)CC2)ncn1,325.17713,[M+H]+,20.0,test,CCc1cc(N2CCC(n3c(=O)[nH]c4cccnc43)CC2)ncn1 +525089,CCc1cc(N2CCC(n3c(=O)[nH]c4c3nccc4)CC2)ncn1,325.17713,[M+H]+,45.0,test,CCc1cc(N2CCC(n3c(=O)[nH]c4cccnc43)CC2)ncn1 +525090,CCc1cc(N2CCC(n3c(=O)[nH]c4c3nccc4)CC2)ncn1,325.17713,[M+H]+,60.0,test,CCc1cc(N2CCC(n3c(=O)[nH]c4cccnc43)CC2)ncn1 +525091,CCc1cc(N2CCC(n3c(=O)[nH]c4c3nccc4)CC2)ncn1,325.17713,[M+H]+,20.0,test,CCc1cc(N2CCC(n3c(=O)[nH]c4cccnc43)CC2)ncn1 +525092,CCc1cc(N2CCC(n3c(=O)[nH]c4c3nccc4)CC2)ncn1,325.17713,[M+H]+,45.0,test,CCc1cc(N2CCC(n3c(=O)[nH]c4cccnc43)CC2)ncn1 +525093,Cc1c(C(=O)N2C[C@@H]3C4C=CC(C4)[C@@H]3C2)nnn1-c1cn(C)nc1,325.17713,[M+H]+,20.0,test,Cc1c(C(=O)N2C[C@@H]3C4C=CC(C4)[C@@H]3C2)nnn1-c1cnn(C)c1 +525094,Cc1c(C(=O)N2C[C@@H]3C4C=CC(C4)[C@@H]3C2)nnn1-c1cn(C)nc1,325.17713,[M+H]+,20.0,test,Cc1c(C(=O)N2C[C@@H]3C4C=CC(C4)[C@@H]3C2)nnn1-c1cnn(C)c1 +525095,Cc1c(C(=O)N2C[C@@H]3C4C=CC(C4)[C@@H]3C2)nnn1-c1cn(C)nc1,325.17713,[M+H]+,30.0,test,Cc1c(C(=O)N2C[C@@H]3C4C=CC(C4)[C@@H]3C2)nnn1-c1cnn(C)c1 +525096,Cc1c(C(=O)N2C[C@@H]3C4C=CC(C4)[C@@H]3C2)nnn1-c1cn(C)nc1,325.17713,[M+H]+,60.0,test,Cc1c(C(=O)N2C[C@@H]3C4C=CC(C4)[C@@H]3C2)nnn1-c1cnn(C)c1 +525097,Cc1c(C(=O)N2C[C@@H]3C4C=CC(C4)[C@@H]3C2)nnn1-c1cn(C)nc1,325.17713,[M+H]+,15.0,test,Cc1c(C(=O)N2C[C@@H]3C4C=CC(C4)[C@@H]3C2)nnn1-c1cnn(C)c1 +525098,Cc1c(C(=O)N2C[C@@H]3C4C=CC(C4)[C@@H]3C2)nnn1-c1cn(C)nc1,325.17713,[M+H]+,20.0,test,Cc1c(C(=O)N2C[C@@H]3C4C=CC(C4)[C@@H]3C2)nnn1-c1cnn(C)c1 +525099,Cc1c(C(=O)N2C[C@@H]3C4C=CC(C4)[C@@H]3C2)nnn1-c1cn(C)nc1,325.17713,[M+H]+,60.0,test,Cc1c(C(=O)N2C[C@@H]3C4C=CC(C4)[C@@H]3C2)nnn1-c1cnn(C)c1 +525100,Cc1c(C(=O)N2C[C@@H]3C4C=CC(C4)[C@@H]3C2)nnn1-c1cn(C)nc1,325.17713,[M+H]+,20.0,test,Cc1c(C(=O)N2C[C@@H]3C4C=CC(C4)[C@@H]3C2)nnn1-c1cnn(C)c1 +525101,Cc1cc(NC[C@H]2CC[C@@H](c3nc(C4CC4)n[nH]3)O2)c(C#N)cn1,325.17713,[M+H]+,20.0,test,Cc1cc(NC[C@H]2CC[C@@H](c3nc(C4CC4)n[nH]3)O2)c(C#N)cn1 +525102,Cc1cc(NC[C@H]2CC[C@@H](c3nc(C4CC4)n[nH]3)O2)c(C#N)cn1,325.17713,[M+H]+,20.0,test,Cc1cc(NC[C@H]2CC[C@@H](c3nc(C4CC4)n[nH]3)O2)c(C#N)cn1 +525103,Cc1cc(NC[C@H]2CC[C@@H](c3nc(C4CC4)n[nH]3)O2)c(C#N)cn1,325.17713,[M+H]+,60.0,test,Cc1cc(NC[C@H]2CC[C@@H](c3nc(C4CC4)n[nH]3)O2)c(C#N)cn1 +525104,Cc1cc(NC[C@H]2CC[C@@H](c3nc(C4CC4)n[nH]3)O2)c(C#N)cn1,325.17713,[M+H]+,20.0,test,Cc1cc(NC[C@H]2CC[C@@H](c3nc(C4CC4)n[nH]3)O2)c(C#N)cn1 +525105,Cc1cc(NC[C@H]2CC[C@@H](c3nc(C4CC4)n[nH]3)O2)c(C#N)cn1,325.17713,[M+H]+,45.0,test,Cc1cc(NC[C@H]2CC[C@@H](c3nc(C4CC4)n[nH]3)O2)c(C#N)cn1 +525106,Cc1cc(NC[C@H]2CC[C@@H](c3nc(C4CC4)n[nH]3)O2)c(C#N)cn1,325.17713,[M+H]+,60.0,test,Cc1cc(NC[C@H]2CC[C@@H](c3nc(C4CC4)n[nH]3)O2)c(C#N)cn1 +525107,Cc1cc(NC[C@H]2CC[C@@H](c3nc(C4CC4)n[nH]3)O2)c(C#N)cn1,325.17713,[M+H]+,20.0,test,Cc1cc(NC[C@H]2CC[C@@H](c3nc(C4CC4)n[nH]3)O2)c(C#N)cn1 +525108,Cc1cc(NC[C@H]2CC[C@@H](c3nc(C4CC4)n[nH]3)O2)c(C#N)cn1,325.17713,[M+H]+,45.0,test,Cc1cc(NC[C@H]2CC[C@@H](c3nc(C4CC4)n[nH]3)O2)c(C#N)cn1 +525109,Cc1cc(NC(=O)N2CCCC(c3c[nH]nc3)C2)cn2ccnc12,325.17713,[M+H]+,20.0,test,Cc1cc(NC(=O)N2CCCC(c3cn[nH]c3)C2)cn2ccnc12 +525110,Cc1cc(NC(=O)N2CCCC(c3c[nH]nc3)C2)cn2ccnc12,325.17713,[M+H]+,20.0,test,Cc1cc(NC(=O)N2CCCC(c3cn[nH]c3)C2)cn2ccnc12 +525111,Cc1cc(NC(=O)N2CCCC(c3c[nH]nc3)C2)cn2ccnc12,325.17713,[M+H]+,60.0,test,Cc1cc(NC(=O)N2CCCC(c3cn[nH]c3)C2)cn2ccnc12 +525112,Cc1cc(NC(=O)N2CCCC(c3c[nH]nc3)C2)cn2ccnc12,325.17713,[M+H]+,30.0,test,Cc1cc(NC(=O)N2CCCC(c3cn[nH]c3)C2)cn2ccnc12 +525113,Cc1cc(NC(=O)N2CCCC(c3c[nH]nc3)C2)cn2ccnc12,325.17713,[M+H]+,20.0,test,Cc1cc(NC(=O)N2CCCC(c3cn[nH]c3)C2)cn2ccnc12 +525114,Cc1cc(NC(=O)N2CCCC(c3c[nH]nc3)C2)cn2ccnc12,325.17713,[M+H]+,60.0,test,Cc1cc(NC(=O)N2CCCC(c3cn[nH]c3)C2)cn2ccnc12 +525115,Cc1cc(NC(=O)N2CCCC(c3c[nH]nc3)C2)cn2ccnc12,325.17713,[M+H]+,30.0,test,Cc1cc(NC(=O)N2CCCC(c3cn[nH]c3)C2)cn2ccnc12 +525116,Cc1cc(NC(=O)N2CCCC(c3c[nH]nc3)C2)cn2ccnc12,325.17713,[M+H]+,20.0,test,Cc1cc(NC(=O)N2CCCC(c3cn[nH]c3)C2)cn2ccnc12 +525117,Cc1nn(C)c(C(=O)NCCc2nnc(-c3ccccc3)n2C)c1,325.17713,[M+H]+,20.0,test,Cc1cc(C(=O)NCCc2nnc(-c3ccccc3)n2C)n(C)n1 +525118,Cc1nn(C)c(C(=O)NCCc2nnc(-c3ccccc3)n2C)c1,325.17713,[M+H]+,20.0,test,Cc1cc(C(=O)NCCc2nnc(-c3ccccc3)n2C)n(C)n1 +525119,Cc1nn(C)c(C(=O)NCCc2nnc(-c3ccccc3)n2C)c1,325.17713,[M+H]+,60.0,test,Cc1cc(C(=O)NCCc2nnc(-c3ccccc3)n2C)n(C)n1 +525120,Cc1nn(C)c(C(=O)NCCc2nnc(-c3ccccc3)n2C)c1,325.17713,[M+H]+,30.0,test,Cc1cc(C(=O)NCCc2nnc(-c3ccccc3)n2C)n(C)n1 +525121,Cc1nn(C)c(C(=O)NCCc2nnc(-c3ccccc3)n2C)c1,325.17713,[M+H]+,20.0,test,Cc1cc(C(=O)NCCc2nnc(-c3ccccc3)n2C)n(C)n1 +525122,Cc1nn(C)c(C(=O)NCCc2nnc(-c3ccccc3)n2C)c1,325.17713,[M+H]+,60.0,test,Cc1cc(C(=O)NCCc2nnc(-c3ccccc3)n2C)n(C)n1 +525123,Cc1nn(C)c(C(=O)NCCc2nnc(-c3ccccc3)n2C)c1,325.17713,[M+H]+,30.0,test,Cc1cc(C(=O)NCCc2nnc(-c3ccccc3)n2C)n(C)n1 +525124,Cc1nn(C)c(C(=O)NCCc2nnc(-c3ccccc3)n2C)c1,325.17713,[M+H]+,20.0,test,Cc1cc(C(=O)NCCc2nnc(-c3ccccc3)n2C)n(C)n1 +525125,CC(C)c1c(-c2cn(C(C)(C)C)nc2)nc2c(C#N)c[nH]n2c1=O,323.16258,[M-H]-,20.0,test,CC(C)c1c(-c2cnn(C(C)(C)C)c2)nc2c(C#N)c[nH]n2c1=O +525126,CC(C)c1c(-c2cn(C(C)(C)C)nc2)nc2c(C#N)c[nH]n2c1=O,323.16258,[M-H]-,20.0,test,CC(C)c1c(-c2cnn(C(C)(C)C)c2)nc2c(C#N)c[nH]n2c1=O +525127,CC(C)c1c(-c2cn(C(C)(C)C)nc2)nc2c(C#N)c[nH]n2c1=O,323.16258,[M-H]-,60.0,test,CC(C)c1c(-c2cnn(C(C)(C)C)c2)nc2c(C#N)c[nH]n2c1=O +525128,CC(C)c1c(-c2cn(C(C)(C)C)nc2)nc2c(C#N)c[nH]n2c1=O,323.16258,[M-H]-,20.0,test,CC(C)c1c(-c2cnn(C(C)(C)C)c2)nc2c(C#N)c[nH]n2c1=O +525129,CC(C)c1c(-c2cn(C(C)(C)C)nc2)nc2c(C#N)c[nH]n2c1=O,323.16258,[M-H]-,45.0,test,CC(C)c1c(-c2cnn(C(C)(C)C)c2)nc2c(C#N)c[nH]n2c1=O +525130,CC(C)c1c(-c2cn(C(C)(C)C)nc2)nc2c(C#N)c[nH]n2c1=O,323.16258,[M-H]-,60.0,test,CC(C)c1c(-c2cnn(C(C)(C)C)c2)nc2c(C#N)c[nH]n2c1=O +525131,CC(C)c1c(-c2cn(C(C)(C)C)nc2)nc2c(C#N)c[nH]n2c1=O,323.16258,[M-H]-,45.0,test,CC(C)c1c(-c2cnn(C(C)(C)C)c2)nc2c(C#N)c[nH]n2c1=O +525132,CC(C)c1c(-c2cn(C(C)(C)C)nc2)nc2c(C#N)c[nH]n2c1=O,325.17713,[M+H]+,20.0,test,CC(C)c1c(-c2cnn(C(C)(C)C)c2)nc2c(C#N)c[nH]n2c1=O +525133,CC(C)c1c(-c2cn(C(C)(C)C)nc2)nc2c(C#N)c[nH]n2c1=O,325.17713,[M+H]+,20.0,test,CC(C)c1c(-c2cnn(C(C)(C)C)c2)nc2c(C#N)c[nH]n2c1=O +525134,CC(C)c1c(-c2cn(C(C)(C)C)nc2)nc2c(C#N)c[nH]n2c1=O,325.17713,[M+H]+,60.0,test,CC(C)c1c(-c2cnn(C(C)(C)C)c2)nc2c(C#N)c[nH]n2c1=O +525135,CC(C)c1c(-c2cn(C(C)(C)C)nc2)nc2c(C#N)c[nH]n2c1=O,325.17713,[M+H]+,20.0,test,CC(C)c1c(-c2cnn(C(C)(C)C)c2)nc2c(C#N)c[nH]n2c1=O +525136,CC(C)c1c(-c2cn(C(C)(C)C)nc2)nc2c(C#N)c[nH]n2c1=O,325.17713,[M+H]+,45.0,test,CC(C)c1c(-c2cnn(C(C)(C)C)c2)nc2c(C#N)c[nH]n2c1=O +525137,c1ccc2oc(N3CCN(Cc4nnc5n4CCC5)CC3)nc2c1,325.17713,[M+H]+,20.0,test,c1ccc2oc(N3CCN(Cc4nnc5n4CCC5)CC3)nc2c1 +525138,c1ccc2oc(N3CCN(Cc4nnc5n4CCC5)CC3)nc2c1,325.17713,[M+H]+,20.0,test,c1ccc2oc(N3CCN(Cc4nnc5n4CCC5)CC3)nc2c1 +525139,c1ccc2oc(N3CCN(Cc4nnc5n4CCC5)CC3)nc2c1,325.17713,[M+H]+,60.0,test,c1ccc2oc(N3CCN(Cc4nnc5n4CCC5)CC3)nc2c1 +525140,c1ccc2oc(N3CCN(Cc4nnc5n4CCC5)CC3)nc2c1,325.17713,[M+H]+,30.0,test,c1ccc2oc(N3CCN(Cc4nnc5n4CCC5)CC3)nc2c1 +525141,c1ccc2oc(N3CCN(Cc4nnc5n4CCC5)CC3)nc2c1,325.17713,[M+H]+,20.0,test,c1ccc2oc(N3CCN(Cc4nnc5n4CCC5)CC3)nc2c1 +525142,Cc1cnc(N2CCC(COc3ccc4nccn4n3)CC2)nc1,325.17713,[M+H]+,30.0,test,Cc1cnc(N2CCC(COc3ccc4nccn4n3)CC2)nc1 +525143,Cc1cnc(N2CCC(COc3ccc4nccn4n3)CC2)nc1,325.17713,[M+H]+,30.0,test,Cc1cnc(N2CCC(COc3ccc4nccn4n3)CC2)nc1 +525144,Cc1cnc(N2CCC(COc3ccc4nccn4n3)CC2)nc1,325.17713,[M+H]+,60.0,test,Cc1cnc(N2CCC(COc3ccc4nccn4n3)CC2)nc1 +525145,Cc1cnc(N2CCC(COc3ccc4nccn4n3)CC2)nc1,325.17713,[M+H]+,20.0,test,Cc1cnc(N2CCC(COc3ccc4nccn4n3)CC2)nc1 +525146,Cc1cnc(N2CCC(COc3ccc4nccn4n3)CC2)nc1,325.17713,[M+H]+,30.0,test,Cc1cnc(N2CCC(COc3ccc4nccn4n3)CC2)nc1 +525147,Cc1cc(N2CCCC(COc3ncccn3)C2)n2nccc2n1,325.17713,[M+H]+,20.0,test,Cc1cc(N2CCCC(COc3ncccn3)C2)n2nccc2n1 +525148,Cc1cc(N2CCCC(COc3ncccn3)C2)n2nccc2n1,325.17713,[M+H]+,20.0,test,Cc1cc(N2CCCC(COc3ncccn3)C2)n2nccc2n1 +525149,Cc1cc(N2CCCC(COc3ncccn3)C2)n2nccc2n1,325.17713,[M+H]+,60.0,test,Cc1cc(N2CCCC(COc3ncccn3)C2)n2nccc2n1 +525150,Cc1cc(N2CCCC(COc3ncccn3)C2)n2nccc2n1,325.17713,[M+H]+,30.0,test,Cc1cc(N2CCCC(COc3ncccn3)C2)n2nccc2n1 +525151,Cc1cc(N2CCCC(COc3ncccn3)C2)n2nccc2n1,325.17713,[M+H]+,20.0,test,Cc1cc(N2CCCC(COc3ncccn3)C2)n2nccc2n1 +525152,Cc1cc(N2CCCC(COc3ncccn3)C2)n2nccc2n1,325.17713,[M+H]+,30.0,test,Cc1cc(N2CCCC(COc3ncccn3)C2)n2nccc2n1 +525153,Cc1cc(N2CCCC(COc3ncccn3)C2)n2nccc2n1,325.17713,[M+H]+,60.0,test,Cc1cc(N2CCCC(COc3ncccn3)C2)n2nccc2n1 +525154,Cc1cc(N2CCCC(COc3ncccn3)C2)n2nccc2n1,325.17713,[M+H]+,20.0,test,Cc1cc(N2CCCC(COc3ncccn3)C2)n2nccc2n1 +525155,Cn1ccc2c(N3CCC(COc4cnccn4)CC3)ncnc21,325.17713,[M+H]+,20.0,test,Cn1ccc2c(N3CCC(COc4cnccn4)CC3)ncnc21 +525156,Cn1ccc2c(N3CCC(COc4cnccn4)CC3)ncnc21,325.17713,[M+H]+,20.0,test,Cn1ccc2c(N3CCC(COc4cnccn4)CC3)ncnc21 +525157,Cn1ccc2c(N3CCC(COc4cnccn4)CC3)ncnc21,325.17713,[M+H]+,30.0,test,Cn1ccc2c(N3CCC(COc4cnccn4)CC3)ncnc21 +525158,Cn1ccc2c(N3CCC(COc4cnccn4)CC3)ncnc21,325.17713,[M+H]+,60.0,test,Cn1ccc2c(N3CCC(COc4cnccn4)CC3)ncnc21 +525159,Cn1ccc2c(N3CCC(COc4cnccn4)CC3)ncnc21,325.17713,[M+H]+,20.0,test,Cn1ccc2c(N3CCC(COc4cnccn4)CC3)ncnc21 +525160,Cn1ccc2c(N3CCC(COc4cnccn4)CC3)ncnc21,325.17713,[M+H]+,45.0,test,Cn1ccc2c(N3CCC(COc4cnccn4)CC3)ncnc21 +525161,Cn1ccc2c(N3CCC(COc4cnccn4)CC3)ncnc21,325.17713,[M+H]+,20.0,test,Cn1ccc2c(N3CCC(COc4cnccn4)CC3)ncnc21 +525162,Cn1ccc2c(N3CCC(COc4cnccn4)CC3)ncnc21,325.17713,[M+H]+,60.0,test,Cn1ccc2c(N3CCC(COc4cnccn4)CC3)ncnc21 +525163,COCc1cn(C2CC3CCC(C2)N3c2ncccc2C#N)nn1,325.17713,[M+H]+,20.0,test,COCc1cn(C2CC3CCC(C2)N3c2ncccc2C#N)nn1 +525164,COCc1cn(C2CC3CCC(C2)N3c2ncccc2C#N)nn1,325.17713,[M+H]+,20.0,test,COCc1cn(C2CC3CCC(C2)N3c2ncccc2C#N)nn1 +525165,COCc1cn(C2CC3CCC(C2)N3c2ncccc2C#N)nn1,325.17713,[M+H]+,30.0,test,COCc1cn(C2CC3CCC(C2)N3c2ncccc2C#N)nn1 +525166,COCc1cn(C2CC3CCC(C2)N3c2ncccc2C#N)nn1,325.17713,[M+H]+,60.0,test,COCc1cn(C2CC3CCC(C2)N3c2ncccc2C#N)nn1 +525167,COCc1cn(C2CC3CCC(C2)N3c2ncccc2C#N)nn1,325.17713,[M+H]+,15.0,test,COCc1cn(C2CC3CCC(C2)N3c2ncccc2C#N)nn1 +525168,COCc1cn(C2CC3CCC(C2)N3c2ncccc2C#N)nn1,325.17713,[M+H]+,20.0,test,COCc1cn(C2CC3CCC(C2)N3c2ncccc2C#N)nn1 +525169,COCc1cn(C2CC3CCC(C2)N3c2ncccc2C#N)nn1,325.17713,[M+H]+,20.0,test,COCc1cn(C2CC3CCC(C2)N3c2ncccc2C#N)nn1 +525170,COCc1cn(C2CC3CCC(C2)N3c2ncccc2C#N)nn1,325.17713,[M+H]+,60.0,test,COCc1cn(C2CC3CCC(C2)N3c2ncccc2C#N)nn1 +525171,Cc1cc(C(=O)N2CCN(c3ncccn3)CC2)nc(C2CC2)n1,325.17713,[M+H]+,20.0,test,Cc1cc(C(=O)N2CCN(c3ncccn3)CC2)nc(C2CC2)n1 +525172,Cc1cc(C(=O)N2CCN(c3ncccn3)CC2)nc(C2CC2)n1,325.17713,[M+H]+,20.0,test,Cc1cc(C(=O)N2CCN(c3ncccn3)CC2)nc(C2CC2)n1 +525173,Cc1cc(C(=O)N2CCN(c3ncccn3)CC2)nc(C2CC2)n1,325.17713,[M+H]+,45.0,test,Cc1cc(C(=O)N2CCN(c3ncccn3)CC2)nc(C2CC2)n1 +525174,Cc1cc(C(=O)N2CCN(c3ncccn3)CC2)nc(C2CC2)n1,325.17713,[M+H]+,60.0,test,Cc1cc(C(=O)N2CCN(c3ncccn3)CC2)nc(C2CC2)n1 +525175,Cc1cc(C(=O)N2CCN(c3ncccn3)CC2)nc(C2CC2)n1,325.17713,[M+H]+,20.0,test,Cc1cc(C(=O)N2CCN(c3ncccn3)CC2)nc(C2CC2)n1 +525176,O=C(c1cc(C2CC2)[nH]n1)N1CC2CN(c3ncccn3)CC2C1,325.17713,[M+H]+,20.0,test,O=C(c1cc(C2CC2)[nH]n1)N1CC2CN(c3ncccn3)CC2C1 +525177,O=C(c1cc(C2CC2)[nH]n1)N1CC2CN(c3ncccn3)CC2C1,325.17713,[M+H]+,20.0,test,O=C(c1cc(C2CC2)[nH]n1)N1CC2CN(c3ncccn3)CC2C1 +525178,O=C(c1cc(C2CC2)[nH]n1)N1CC2CN(c3ncccn3)CC2C1,325.17713,[M+H]+,45.0,test,O=C(c1cc(C2CC2)[nH]n1)N1CC2CN(c3ncccn3)CC2C1 +525179,O=C(c1cc(C2CC2)[nH]n1)N1CC2CN(c3ncccn3)CC2C1,325.17713,[M+H]+,60.0,test,O=C(c1cc(C2CC2)[nH]n1)N1CC2CN(c3ncccn3)CC2C1 +525180,O=C(c1cc(C2CC2)[nH]n1)N1CC2CN(c3ncccn3)CC2C1,325.17713,[M+H]+,20.0,test,O=C(c1cc(C2CC2)[nH]n1)N1CC2CN(c3ncccn3)CC2C1 +525181,O=C(c1cc(C2CC2)[nH]n1)N1CC2CN(c3ncccn3)CC2C1,325.17713,[M+H]+,60.0,test,O=C(c1cc(C2CC2)[nH]n1)N1CC2CN(c3ncccn3)CC2C1 +525182,O=C(c1cc(C2CC2)[nH]n1)N1CC2CN(c3ncccn3)CC2C1,325.17713,[M+H]+,45.0,test,O=C(c1cc(C2CC2)[nH]n1)N1CC2CN(c3ncccn3)CC2C1 +525183,O=C(c1cc(C2CC2)[nH]n1)N1CC2CN(c3ncccn3)CC2C1,325.17713,[M+H]+,20.0,test,O=C(c1cc(C2CC2)[nH]n1)N1CC2CN(c3ncccn3)CC2C1 +525184,Cc1csc(C(C)NC(=O)N2CCN(c3ncc(C#N)cc3)CC2)n1,355.13465,[M-H]-,20.0,test,Cc1csc(C(C)NC(=O)N2CCN(c3ccc(C#N)cn3)CC2)n1 +525185,Cc1csc(C(C)NC(=O)N2CCN(c3ncc(C#N)cc3)CC2)n1,355.13465,[M-H]-,20.0,test,Cc1csc(C(C)NC(=O)N2CCN(c3ccc(C#N)cn3)CC2)n1 +525186,Cc1csc(C(C)NC(=O)N2CCN(c3ncc(C#N)cc3)CC2)n1,355.13465,[M-H]-,60.0,test,Cc1csc(C(C)NC(=O)N2CCN(c3ccc(C#N)cn3)CC2)n1 +525187,Cc1csc(C(C)NC(=O)N2CCN(c3ncc(C#N)cc3)CC2)n1,355.13465,[M-H]-,15.0,test,Cc1csc(C(C)NC(=O)N2CCN(c3ccc(C#N)cn3)CC2)n1 +525188,Cc1csc(C(C)NC(=O)N2CCN(c3ncc(C#N)cc3)CC2)n1,355.13465,[M-H]-,20.0,test,Cc1csc(C(C)NC(=O)N2CCN(c3ccc(C#N)cn3)CC2)n1 +525189,Cc1csc(C(C)NC(=O)N2CCN(c3ncc(C#N)cc3)CC2)n1,401.14013,[M+FA]-,20.0,test,Cc1csc(C(C)NC(=O)N2CCN(c3ccc(C#N)cn3)CC2)n1 +525190,Cc1csc(C(C)NC(=O)N2CCN(c3ncc(C#N)cc3)CC2)n1,401.14013,[M+FA]-,20.0,test,Cc1csc(C(C)NC(=O)N2CCN(c3ccc(C#N)cn3)CC2)n1 +525191,Cc1csc(C(C)NC(=O)N2CCN(c3ncc(C#N)cc3)CC2)n1,401.14013,[M+FA]-,60.0,test,Cc1csc(C(C)NC(=O)N2CCN(c3ccc(C#N)cn3)CC2)n1 +525192,Cc1csc(C(C)NC(=O)N2CCN(c3ncc(C#N)cc3)CC2)n1,401.14013,[M+FA]-,15.0,test,Cc1csc(C(C)NC(=O)N2CCN(c3ccc(C#N)cn3)CC2)n1 +525193,Cc1csc(C(C)NC(=O)N2CCN(c3ncc(C#N)cc3)CC2)n1,401.14013,[M+FA]-,20.0,test,Cc1csc(C(C)NC(=O)N2CCN(c3ccc(C#N)cn3)CC2)n1 +525194,Cc1csc(C(C)NC(=O)N2CCN(c3ncc(C#N)cc3)CC2)n1,357.14921,[M+H]+,20.0,test,Cc1csc(C(C)NC(=O)N2CCN(c3ccc(C#N)cn3)CC2)n1 +525195,Cc1csc(C(C)NC(=O)N2CCN(c3ncc(C#N)cc3)CC2)n1,357.14921,[M+H]+,20.0,test,Cc1csc(C(C)NC(=O)N2CCN(c3ccc(C#N)cn3)CC2)n1 +525196,Cc1csc(C(C)NC(=O)N2CCN(c3ncc(C#N)cc3)CC2)n1,357.14921,[M+H]+,60.0,test,Cc1csc(C(C)NC(=O)N2CCN(c3ccc(C#N)cn3)CC2)n1 +525197,Cc1csc(C(C)NC(=O)N2CCN(c3ncc(C#N)cc3)CC2)n1,357.14921,[M+H]+,15.0,test,Cc1csc(C(C)NC(=O)N2CCN(c3ccc(C#N)cn3)CC2)n1 +525198,Cc1csc(C(C)NC(=O)N2CCN(c3ncc(C#N)cc3)CC2)n1,357.14921,[M+H]+,20.0,test,Cc1csc(C(C)NC(=O)N2CCN(c3ccc(C#N)cn3)CC2)n1 +525199,Cc1csc(C(C)NC(=O)N2CCN(c3ncc(C#N)cc3)CC2)n1,357.14921,[M+H]+,60.0,test,Cc1csc(C(C)NC(=O)N2CCN(c3ccc(C#N)cn3)CC2)n1 +525200,Cc1csc(C(C)NC(=O)N2CCN(c3ncc(C#N)cc3)CC2)n1,357.14921,[M+H]+,15.0,test,Cc1csc(C(C)NC(=O)N2CCN(c3ccc(C#N)cn3)CC2)n1 +525201,Cc1csc(C(C)NC(=O)N2CCN(c3ncc(C#N)cc3)CC2)n1,357.14921,[M+H]+,20.0,test,Cc1csc(C(C)NC(=O)N2CCN(c3ccc(C#N)cn3)CC2)n1 +525202,Cn1ncc2c(N3CCCCC3)nc(C(=O)NCc3cccs3)nc21,357.14921,[M+H]+,20.0,test,Cn1ncc2c(N3CCCCC3)nc(C(=O)NCc3cccs3)nc21 +525203,Cn1ncc2c(N3CCCCC3)nc(C(=O)NCc3cccs3)nc21,357.14921,[M+H]+,20.0,test,Cn1ncc2c(N3CCCCC3)nc(C(=O)NCc3cccs3)nc21 +525204,Cn1ncc2c(N3CCCCC3)nc(C(=O)NCc3cccs3)nc21,357.14921,[M+H]+,30.0,test,Cn1ncc2c(N3CCCCC3)nc(C(=O)NCc3cccs3)nc21 +525205,Cn1ncc2c(N3CCCCC3)nc(C(=O)NCc3cccs3)nc21,357.14921,[M+H]+,60.0,test,Cn1ncc2c(N3CCCCC3)nc(C(=O)NCc3cccs3)nc21 +525206,Cn1ncc2c(N3CCCCC3)nc(C(=O)NCc3cccs3)nc21,357.14921,[M+H]+,15.0,test,Cn1ncc2c(N3CCCCC3)nc(C(=O)NCc3cccs3)nc21 +525207,Cn1ncc2c(N3CCCCC3)nc(C(=O)NCc3cccs3)nc21,357.14921,[M+H]+,20.0,test,Cn1ncc2c(N3CCCCC3)nc(C(=O)NCc3cccs3)nc21 +525208,Cn1ncc2c(N3CCCCC3)nc(C(=O)NCc3cccs3)nc21,357.14921,[M+H]+,60.0,test,Cn1ncc2c(N3CCCCC3)nc(C(=O)NCc3cccs3)nc21 +525209,Cn1ncc2c(N3CCCCC3)nc(C(=O)NCc3cccs3)nc21,357.14921,[M+H]+,20.0,test,Cn1ncc2c(N3CCCCC3)nc(C(=O)NCc3cccs3)nc21 +525210,Cc1n[nH]c(C)c1NC(=O)CN1CCCC1c1cc(Br)ccc1,377.09715,[M+H]+,20.0,test,Cc1n[nH]c(C)c1NC(=O)CN1CCCC1c1cccc(Br)c1 +525211,Cc1n[nH]c(C)c1NC(=O)CN1CCCC1c1cc(Br)ccc1,377.09715,[M+H]+,20.0,test,Cc1n[nH]c(C)c1NC(=O)CN1CCCC1c1cccc(Br)c1 +525212,Cc1n[nH]c(C)c1NC(=O)CN1CCCC1c1cc(Br)ccc1,377.09715,[M+H]+,60.0,test,Cc1n[nH]c(C)c1NC(=O)CN1CCCC1c1cccc(Br)c1 +525213,Cc1n[nH]c(C)c1NC(=O)CN1CCCC1c1cc(Br)ccc1,377.09715,[M+H]+,30.0,test,Cc1n[nH]c(C)c1NC(=O)CN1CCCC1c1cccc(Br)c1 +525214,Cc1n[nH]c(C)c1NC(=O)CN1CCCC1c1cc(Br)ccc1,377.09715,[M+H]+,20.0,test,Cc1n[nH]c(C)c1NC(=O)CN1CCCC1c1cccc(Br)c1 +525215,CCn1cc(NC(=O)C(c2ccc(Br)cc2)N2CCCC2)cn1,377.09715,[M+H]+,20.0,test,CCn1cc(NC(=O)C(c2ccc(Br)cc2)N2CCCC2)cn1 +525216,CCn1cc(NC(=O)C(c2ccc(Br)cc2)N2CCCC2)cn1,377.09715,[M+H]+,20.0,test,CCn1cc(NC(=O)C(c2ccc(Br)cc2)N2CCCC2)cn1 +525217,CCn1cc(NC(=O)C(c2ccc(Br)cc2)N2CCCC2)cn1,377.09715,[M+H]+,60.0,test,CCn1cc(NC(=O)C(c2ccc(Br)cc2)N2CCCC2)cn1 +525218,CCn1cc(NC(=O)C(c2ccc(Br)cc2)N2CCCC2)cn1,377.09715,[M+H]+,30.0,test,CCn1cc(NC(=O)C(c2ccc(Br)cc2)N2CCCC2)cn1 +525219,CCn1cc(NC(=O)C(c2ccc(Br)cc2)N2CCCC2)cn1,377.09715,[M+H]+,20.0,test,CCn1cc(NC(=O)C(c2ccc(Br)cc2)N2CCCC2)cn1 +525220,CCn1cc(NC(=O)C(c2ccc(Br)cc2)N2CCCC2)cn1,377.09715,[M+H]+,60.0,test,CCn1cc(NC(=O)C(c2ccc(Br)cc2)N2CCCC2)cn1 +525221,CCn1cc(NC(=O)C(c2ccc(Br)cc2)N2CCCC2)cn1,377.09715,[M+H]+,30.0,test,CCn1cc(NC(=O)C(c2ccc(Br)cc2)N2CCCC2)cn1 +525222,CCn1cc(NC(=O)C(c2ccc(Br)cc2)N2CCCC2)cn1,377.09715,[M+H]+,20.0,test,CCn1cc(NC(=O)C(c2ccc(Br)cc2)N2CCCC2)cn1 +525223,CN1C[C@H](Nc2c(Br)c(=O)n(C)nc2)C[C@H](c2ccccc2)C1,377.09715,[M+H]+,20.0,test,CN1C[C@H](Nc2cnn(C)c(=O)c2Br)C[C@H](c2ccccc2)C1 +525224,CN1C[C@H](Nc2c(Br)c(=O)n(C)nc2)C[C@H](c2ccccc2)C1,377.09715,[M+H]+,20.0,test,CN1C[C@H](Nc2cnn(C)c(=O)c2Br)C[C@H](c2ccccc2)C1 +525225,CN1C[C@H](Nc2c(Br)c(=O)n(C)nc2)C[C@H](c2ccccc2)C1,377.09715,[M+H]+,60.0,test,CN1C[C@H](Nc2cnn(C)c(=O)c2Br)C[C@H](c2ccccc2)C1 +525226,CN1C[C@H](Nc2c(Br)c(=O)n(C)nc2)C[C@H](c2ccccc2)C1,377.09715,[M+H]+,20.0,test,CN1C[C@H](Nc2cnn(C)c(=O)c2Br)C[C@H](c2ccccc2)C1 +525227,CN1C[C@H](Nc2c(Br)c(=O)n(C)nc2)C[C@H](c2ccccc2)C1,377.09715,[M+H]+,45.0,test,CN1C[C@H](Nc2cnn(C)c(=O)c2Br)C[C@H](c2ccccc2)C1 +525228,CN1C[C@@H](Nc2c(Br)c(=O)n(C)nc2)C[C@@H](c2ccccc2)C1,377.09715,[M+H]+,20.0,test,CN1C[C@@H](Nc2cnn(C)c(=O)c2Br)C[C@@H](c2ccccc2)C1 +525229,CN1C[C@@H](Nc2c(Br)c(=O)n(C)nc2)C[C@@H](c2ccccc2)C1,377.09715,[M+H]+,20.0,test,CN1C[C@@H](Nc2cnn(C)c(=O)c2Br)C[C@@H](c2ccccc2)C1 +525230,CN1C[C@@H](Nc2c(Br)c(=O)n(C)nc2)C[C@@H](c2ccccc2)C1,377.09715,[M+H]+,60.0,test,CN1C[C@@H](Nc2cnn(C)c(=O)c2Br)C[C@@H](c2ccccc2)C1 +525231,CN1C[C@@H](Nc2c(Br)c(=O)n(C)nc2)C[C@@H](c2ccccc2)C1,377.09715,[M+H]+,20.0,test,CN1C[C@@H](Nc2cnn(C)c(=O)c2Br)C[C@@H](c2ccccc2)C1 +525232,CN1C[C@@H](Nc2c(Br)c(=O)n(C)nc2)C[C@@H](c2ccccc2)C1,377.09715,[M+H]+,45.0,test,CN1C[C@@H](Nc2cnn(C)c(=O)c2Br)C[C@@H](c2ccccc2)C1 +525233,CCCN1CCn2cc(C(=O)NCc3ccc(Br)cc3)nc2C1,377.09715,[M+H]+,20.0,test,CCCN1CCn2cc(C(=O)NCc3ccc(Br)cc3)nc2C1 +525234,CCCN1CCn2cc(C(=O)NCc3ccc(Br)cc3)nc2C1,377.09715,[M+H]+,20.0,test,CCCN1CCn2cc(C(=O)NCc3ccc(Br)cc3)nc2C1 +525235,CCCN1CCn2cc(C(=O)NCc3ccc(Br)cc3)nc2C1,377.09715,[M+H]+,60.0,test,CCCN1CCn2cc(C(=O)NCc3ccc(Br)cc3)nc2C1 +525236,CCCN1CCn2cc(C(=O)NCc3ccc(Br)cc3)nc2C1,377.09715,[M+H]+,30.0,test,CCCN1CCn2cc(C(=O)NCc3ccc(Br)cc3)nc2C1 +525237,CCCN1CCn2cc(C(=O)NCc3ccc(Br)cc3)nc2C1,377.09715,[M+H]+,20.0,test,CCCN1CCn2cc(C(=O)NCc3ccc(Br)cc3)nc2C1 +525238,CCCCCc1c(C)[nH]c(SCc2ccccc2Cl)nc1=O,335.09904,[M-H]-,20.0,test,CCCCCc1c(C)[nH]c(SCc2ccccc2Cl)nc1=O +525239,CCCCCc1c(C)[nH]c(SCc2ccccc2Cl)nc1=O,335.09904,[M-H]-,20.0,test,CCCCCc1c(C)[nH]c(SCc2ccccc2Cl)nc1=O +525240,CCCCCc1c(C)[nH]c(SCc2ccccc2Cl)nc1=O,335.09904,[M-H]-,45.0,test,CCCCCc1c(C)[nH]c(SCc2ccccc2Cl)nc1=O +525241,CCCCCc1c(C)[nH]c(SCc2ccccc2Cl)nc1=O,335.09904,[M-H]-,60.0,test,CCCCCc1c(C)[nH]c(SCc2ccccc2Cl)nc1=O +525242,CCCCCc1c(C)[nH]c(SCc2ccccc2Cl)nc1=O,335.09904,[M-H]-,20.0,test,CCCCCc1c(C)[nH]c(SCc2ccccc2Cl)nc1=O +525243,CCCCCc1c(C)[nH]c(SCc2ccccc2Cl)nc1=O,337.11359,[M+H]+,20.0,test,CCCCCc1c(C)[nH]c(SCc2ccccc2Cl)nc1=O +525244,CCCCCc1c(C)[nH]c(SCc2ccccc2Cl)nc1=O,337.11359,[M+H]+,20.0,test,CCCCCc1c(C)[nH]c(SCc2ccccc2Cl)nc1=O +525245,CCCCCc1c(C)[nH]c(SCc2ccccc2Cl)nc1=O,337.11359,[M+H]+,60.0,test,CCCCCc1c(C)[nH]c(SCc2ccccc2Cl)nc1=O +525246,CCCCCc1c(C)[nH]c(SCc2ccccc2Cl)nc1=O,337.11359,[M+H]+,30.0,test,CCCCCc1c(C)[nH]c(SCc2ccccc2Cl)nc1=O +525247,CCCCCc1c(C)[nH]c(SCc2ccccc2Cl)nc1=O,337.11359,[M+H]+,20.0,test,CCCCCc1c(C)[nH]c(SCc2ccccc2Cl)nc1=O +525248,CCn1c(C(=O)NCCC2=CCCCC2)cc2sc(Cl)cc21,337.11359,[M+H]+,20.0,test,CCn1c(C(=O)NCCC2=CCCCC2)cc2sc(Cl)cc21 +525249,CCn1c(C(=O)NCCC2=CCCCC2)cc2sc(Cl)cc21,337.11359,[M+H]+,20.0,test,CCn1c(C(=O)NCCC2=CCCCC2)cc2sc(Cl)cc21 +525250,CCn1c(C(=O)NCCC2=CCCCC2)cc2sc(Cl)cc21,337.11359,[M+H]+,60.0,test,CCn1c(C(=O)NCCC2=CCCCC2)cc2sc(Cl)cc21 +525251,CCn1c(C(=O)NCCC2=CCCCC2)cc2sc(Cl)cc21,337.11359,[M+H]+,30.0,test,CCn1c(C(=O)NCCC2=CCCCC2)cc2sc(Cl)cc21 +525252,CCn1c(C(=O)NCCC2=CCCCC2)cc2sc(Cl)cc21,337.11359,[M+H]+,20.0,test,CCn1c(C(=O)NCCC2=CCCCC2)cc2sc(Cl)cc21 +525253,CCOc1c(CC(=O)NC2CCc3c(C2)n(C)nn3)cccc1Cl,393.13351,[M+FA]-,20.0,test,CCOc1c(Cl)cccc1CC(=O)NC1CCc2nnn(C)c2C1 +525254,CCOc1c(CC(=O)NC2CCc3c(C2)n(C)nn3)cccc1Cl,393.13351,[M+FA]-,20.0,test,CCOc1c(Cl)cccc1CC(=O)NC1CCc2nnn(C)c2C1 +525255,CCOc1c(CC(=O)NC2CCc3c(C2)n(C)nn3)cccc1Cl,393.13351,[M+FA]-,60.0,test,CCOc1c(Cl)cccc1CC(=O)NC1CCc2nnn(C)c2C1 +525256,CCOc1c(CC(=O)NC2CCc3c(C2)n(C)nn3)cccc1Cl,393.13351,[M+FA]-,15.0,test,CCOc1c(Cl)cccc1CC(=O)NC1CCc2nnn(C)c2C1 +525257,CCOc1c(CC(=O)NC2CCc3c(C2)n(C)nn3)cccc1Cl,393.13351,[M+FA]-,20.0,test,CCOc1c(Cl)cccc1CC(=O)NC1CCc2nnn(C)c2C1 +525258,Cc1c(CNC(=O)c2cc(Cl)c(OC3CCCCC3)nc2)cn[nH]1,393.13351,[M+FA]-,15.0,test,Cc1[nH]ncc1CNC(=O)c1cnc(OC2CCCCC2)c(Cl)c1 +525259,Cc1c(CNC(=O)c2cc(Cl)c(OC3CCCCC3)nc2)cn[nH]1,393.13351,[M+FA]-,15.0,test,Cc1[nH]ncc1CNC(=O)c1cnc(OC2CCCCC2)c(Cl)c1 +525260,Cc1c(CNC(=O)c2cc(Cl)c(OC3CCCCC3)nc2)cn[nH]1,393.13351,[M+FA]-,20.0,test,Cc1[nH]ncc1CNC(=O)c1cnc(OC2CCCCC2)c(Cl)c1 +525261,Cc1c(CNC(=O)c2cc(Cl)c(OC3CCCCC3)nc2)cn[nH]1,393.13351,[M+FA]-,60.0,test,Cc1[nH]ncc1CNC(=O)c1cnc(OC2CCCCC2)c(Cl)c1 +525262,Cc1c(CNC(=O)c2cc(Cl)c(OC3CCCCC3)nc2)cn[nH]1,393.13351,[M+FA]-,15.0,test,Cc1[nH]ncc1CNC(=O)c1cnc(OC2CCCCC2)c(Cl)c1 +525263,COc1c(Cl)ccc(-c2cn(CC(=O)NC3CCCCC3)nn2)c1,347.12803,[M-H]-,20.0,test,COc1cc(-c2cn(CC(=O)NC3CCCCC3)nn2)ccc1Cl +525264,COc1c(Cl)ccc(-c2cn(CC(=O)NC3CCCCC3)nn2)c1,347.12803,[M-H]-,20.0,test,COc1cc(-c2cn(CC(=O)NC3CCCCC3)nn2)ccc1Cl +525265,COc1c(Cl)ccc(-c2cn(CC(=O)NC3CCCCC3)nn2)c1,347.12803,[M-H]-,60.0,test,COc1cc(-c2cn(CC(=O)NC3CCCCC3)nn2)ccc1Cl +525266,COc1c(Cl)ccc(-c2cn(CC(=O)NC3CCCCC3)nn2)c1,347.12803,[M-H]-,15.0,test,COc1cc(-c2cn(CC(=O)NC3CCCCC3)nn2)ccc1Cl +525267,COc1c(Cl)ccc(-c2cn(CC(=O)NC3CCCCC3)nn2)c1,347.12803,[M-H]-,20.0,test,COc1cc(-c2cn(CC(=O)NC3CCCCC3)nn2)ccc1Cl +525268,COc1c(Cl)ccc(-c2cn(CC(=O)NC3CCCCC3)nn2)c1,383.10471,[M+Cl]-,15.0,test,COc1cc(-c2cn(CC(=O)NC3CCCCC3)nn2)ccc1Cl +525269,COc1c(Cl)ccc(-c2cn(CC(=O)NC3CCCCC3)nn2)c1,393.13351,[M+FA]-,20.0,test,COc1cc(-c2cn(CC(=O)NC3CCCCC3)nn2)ccc1Cl +525270,COc1c(Cl)ccc(-c2cn(CC(=O)NC3CCCCC3)nn2)c1,393.13351,[M+FA]-,20.0,test,COc1cc(-c2cn(CC(=O)NC3CCCCC3)nn2)ccc1Cl +525271,COc1c(Cl)ccc(-c2cn(CC(=O)NC3CCCCC3)nn2)c1,393.13351,[M+FA]-,60.0,test,COc1cc(-c2cn(CC(=O)NC3CCCCC3)nn2)ccc1Cl +525272,COc1c(Cl)ccc(-c2cn(CC(=O)NC3CCCCC3)nn2)c1,393.13351,[M+FA]-,15.0,test,COc1cc(-c2cn(CC(=O)NC3CCCCC3)nn2)ccc1Cl +525273,COc1c(Cl)ccc(-c2cn(CC(=O)NC3CCCCC3)nn2)c1,393.13351,[M+FA]-,20.0,test,COc1cc(-c2cn(CC(=O)NC3CCCCC3)nn2)ccc1Cl +525274,CCOc1c(CC(=O)NC2CCc3c(C2)n(C)nn3)cccc1Cl,349.14258,[M+H]+,20.0,test,CCOc1c(Cl)cccc1CC(=O)NC1CCc2nnn(C)c2C1 +525275,CCOc1c(CC(=O)NC2CCc3c(C2)n(C)nn3)cccc1Cl,349.14258,[M+H]+,20.0,test,CCOc1c(Cl)cccc1CC(=O)NC1CCc2nnn(C)c2C1 +525276,CCOc1c(CC(=O)NC2CCc3c(C2)n(C)nn3)cccc1Cl,349.14258,[M+H]+,60.0,test,CCOc1c(Cl)cccc1CC(=O)NC1CCc2nnn(C)c2C1 +525277,CCOc1c(CC(=O)NC2CCc3c(C2)n(C)nn3)cccc1Cl,349.14258,[M+H]+,20.0,test,CCOc1c(Cl)cccc1CC(=O)NC1CCc2nnn(C)c2C1 +525278,CCOc1c(CC(=O)NC2CCc3c(C2)n(C)nn3)cccc1Cl,349.14258,[M+H]+,45.0,test,CCOc1c(Cl)cccc1CC(=O)NC1CCc2nnn(C)c2C1 +525279,COCc1nc(N2CCN(c3cc(Cl)ccc3)CC2)cc(OC)n1,349.14258,[M+H]+,20.0,test,COCc1nc(OC)cc(N2CCN(c3cccc(Cl)c3)CC2)n1 +525280,COCc1nc(N2CCN(c3cc(Cl)ccc3)CC2)cc(OC)n1,349.14258,[M+H]+,20.0,test,COCc1nc(OC)cc(N2CCN(c3cccc(Cl)c3)CC2)n1 +525281,COCc1nc(N2CCN(c3cc(Cl)ccc3)CC2)cc(OC)n1,349.14258,[M+H]+,60.0,test,COCc1nc(OC)cc(N2CCN(c3cccc(Cl)c3)CC2)n1 +525282,COCc1nc(N2CCN(c3cc(Cl)ccc3)CC2)cc(OC)n1,349.14258,[M+H]+,20.0,test,COCc1nc(OC)cc(N2CCN(c3cccc(Cl)c3)CC2)n1 +525283,COCc1nc(N2CCN(c3cc(Cl)ccc3)CC2)cc(OC)n1,349.14258,[M+H]+,45.0,test,COCc1nc(OC)cc(N2CCN(c3cccc(Cl)c3)CC2)n1 +525284,COCc1nc(N2CCN(c3cc(Cl)ccc3)CC2)cc(OC)n1,349.14258,[M+H]+,60.0,test,COCc1nc(OC)cc(N2CCN(c3cccc(Cl)c3)CC2)n1 +525285,COCc1nc(N2CCN(c3cc(Cl)ccc3)CC2)cc(OC)n1,349.14258,[M+H]+,20.0,test,COCc1nc(OC)cc(N2CCN(c3cccc(Cl)c3)CC2)n1 +525286,COCc1nc(N2CCN(c3cc(Cl)ccc3)CC2)cc(OC)n1,349.14258,[M+H]+,45.0,test,COCc1nc(OC)cc(N2CCN(c3cccc(Cl)c3)CC2)n1 +525287,COc1c(Cl)ccc(-c2cn(CC(=O)NC3CCCCC3)nn2)c1,349.14258,[M+H]+,20.0,test,COc1cc(-c2cn(CC(=O)NC3CCCCC3)nn2)ccc1Cl +525288,COc1c(Cl)ccc(-c2cn(CC(=O)NC3CCCCC3)nn2)c1,349.14258,[M+H]+,20.0,test,COc1cc(-c2cn(CC(=O)NC3CCCCC3)nn2)ccc1Cl +525289,COc1c(Cl)ccc(-c2cn(CC(=O)NC3CCCCC3)nn2)c1,349.14258,[M+H]+,60.0,test,COc1cc(-c2cn(CC(=O)NC3CCCCC3)nn2)ccc1Cl +525290,COc1c(Cl)ccc(-c2cn(CC(=O)NC3CCCCC3)nn2)c1,349.14258,[M+H]+,20.0,test,COc1cc(-c2cn(CC(=O)NC3CCCCC3)nn2)ccc1Cl +525291,COc1c(Cl)ccc(-c2cn(CC(=O)NC3CCCCC3)nn2)c1,349.14258,[M+H]+,45.0,test,COc1cc(-c2cn(CC(=O)NC3CCCCC3)nn2)ccc1Cl +525292,Cc1cc(NC(=O)N2CCOCC(C)C2)nn1-c1cc(Cl)ccc1,349.14258,[M+H]+,20.0,test,Cc1cc(NC(=O)N2CCOCC(C)C2)nn1-c1cccc(Cl)c1 +525293,Cc1cc(NC(=O)N2CCOCC(C)C2)nn1-c1cc(Cl)ccc1,349.14258,[M+H]+,20.0,test,Cc1cc(NC(=O)N2CCOCC(C)C2)nn1-c1cccc(Cl)c1 +525294,Cc1cc(NC(=O)N2CCOCC(C)C2)nn1-c1cc(Cl)ccc1,349.14258,[M+H]+,60.0,test,Cc1cc(NC(=O)N2CCOCC(C)C2)nn1-c1cccc(Cl)c1 +525295,Cc1cc(NC(=O)N2CCOCC(C)C2)nn1-c1cc(Cl)ccc1,349.14258,[M+H]+,30.0,test,Cc1cc(NC(=O)N2CCOCC(C)C2)nn1-c1cccc(Cl)c1 +525296,Cc1cc(NC(=O)N2CCOCC(C)C2)nn1-c1cc(Cl)ccc1,349.14258,[M+H]+,20.0,test,Cc1cc(NC(=O)N2CCOCC(C)C2)nn1-c1cccc(Cl)c1 +525297,Cc1cc(NC(=O)N2CCOCC(C)C2)nn1-c1cc(Cl)ccc1,349.14258,[M+H]+,60.0,test,Cc1cc(NC(=O)N2CCOCC(C)C2)nn1-c1cccc(Cl)c1 +525298,Cc1cc(NC(=O)N2CCOCC(C)C2)nn1-c1cc(Cl)ccc1,349.14258,[M+H]+,20.0,test,Cc1cc(NC(=O)N2CCOCC(C)C2)nn1-c1cccc(Cl)c1 +525299,CC(=O)N(C)CC(=O)NCCc1cn(Cc2ccc(Cl)cc2)cn1,349.14258,[M+H]+,20.0,test,CC(=O)N(C)CC(=O)NCCc1cn(Cc2ccc(Cl)cc2)cn1 +525300,CC(=O)N(C)CC(=O)NCCc1cn(Cc2ccc(Cl)cc2)cn1,349.14258,[M+H]+,20.0,test,CC(=O)N(C)CC(=O)NCCc1cn(Cc2ccc(Cl)cc2)cn1 +525301,CC(=O)N(C)CC(=O)NCCc1cn(Cc2ccc(Cl)cc2)cn1,349.14258,[M+H]+,60.0,test,CC(=O)N(C)CC(=O)NCCc1cn(Cc2ccc(Cl)cc2)cn1 +525302,CC(=O)N(C)CC(=O)NCCc1cn(Cc2ccc(Cl)cc2)cn1,349.14258,[M+H]+,30.0,test,CC(=O)N(C)CC(=O)NCCc1cn(Cc2ccc(Cl)cc2)cn1 +525303,CC(=O)N(C)CC(=O)NCCc1cn(Cc2ccc(Cl)cc2)cn1,349.14258,[M+H]+,20.0,test,CC(=O)N(C)CC(=O)NCCc1cn(Cc2ccc(Cl)cc2)cn1 +525304,CC(=O)N(C)CC(=O)NCCc1cn(Cc2ccc(Cl)cc2)cn1,349.14258,[M+H]+,60.0,test,CC(=O)N(C)CC(=O)NCCc1cn(Cc2ccc(Cl)cc2)cn1 +525305,CC(=O)N(C)CC(=O)NCCc1cn(Cc2ccc(Cl)cc2)cn1,349.14258,[M+H]+,30.0,test,CC(=O)N(C)CC(=O)NCCc1cn(Cc2ccc(Cl)cc2)cn1 +525306,CC(=O)N(C)CC(=O)NCCc1cn(Cc2ccc(Cl)cc2)cn1,349.14258,[M+H]+,20.0,test,CC(=O)N(C)CC(=O)NCCc1cn(Cc2ccc(Cl)cc2)cn1 +525307,CCCOc1c(C(=O)N2CC(n3nc(C)nc3C)C2)cc(Cl)cc1,349.14258,[M+H]+,20.0,test,CCCOc1ccc(Cl)cc1C(=O)N1CC(n2nc(C)nc2C)C1 +525308,CCCOc1c(C(=O)N2CC(n3nc(C)nc3C)C2)cc(Cl)cc1,349.14258,[M+H]+,20.0,test,CCCOc1ccc(Cl)cc1C(=O)N1CC(n2nc(C)nc2C)C1 +525309,CCCOc1c(C(=O)N2CC(n3nc(C)nc3C)C2)cc(Cl)cc1,349.14258,[M+H]+,60.0,test,CCCOc1ccc(Cl)cc1C(=O)N1CC(n2nc(C)nc2C)C1 +525310,CCCOc1c(C(=O)N2CC(n3nc(C)nc3C)C2)cc(Cl)cc1,349.14258,[M+H]+,30.0,test,CCCOc1ccc(Cl)cc1C(=O)N1CC(n2nc(C)nc2C)C1 +525311,CCCOc1c(C(=O)N2CC(n3nc(C)nc3C)C2)cc(Cl)cc1,349.14258,[M+H]+,20.0,test,CCCOc1ccc(Cl)cc1C(=O)N1CC(n2nc(C)nc2C)C1 +525312,CCCOc1c(C(=O)N2CC(n3nc(C)nc3C)C2)cc(Cl)cc1,349.14258,[M+H]+,60.0,test,CCCOc1ccc(Cl)cc1C(=O)N1CC(n2nc(C)nc2C)C1 +525313,CCCOc1c(C(=O)N2CC(n3nc(C)nc3C)C2)cc(Cl)cc1,349.14258,[M+H]+,30.0,test,CCCOc1ccc(Cl)cc1C(=O)N1CC(n2nc(C)nc2C)C1 +525314,CCCOc1c(C(=O)N2CC(n3nc(C)nc3C)C2)cc(Cl)cc1,349.14258,[M+H]+,20.0,test,CCCOc1ccc(Cl)cc1C(=O)N1CC(n2nc(C)nc2C)C1 +525315,Cc1c(CNC(=O)c2cc(Cl)c(OC3CCCCC3)nc2)cn[nH]1,349.14258,[M+H]+,20.0,test,Cc1[nH]ncc1CNC(=O)c1cnc(OC2CCCCC2)c(Cl)c1 +525316,Cc1c(CNC(=O)c2cc(Cl)c(OC3CCCCC3)nc2)cn[nH]1,349.14258,[M+H]+,20.0,test,Cc1[nH]ncc1CNC(=O)c1cnc(OC2CCCCC2)c(Cl)c1 +525317,Cc1c(CNC(=O)c2cc(Cl)c(OC3CCCCC3)nc2)cn[nH]1,349.14258,[M+H]+,60.0,test,Cc1[nH]ncc1CNC(=O)c1cnc(OC2CCCCC2)c(Cl)c1 +525318,Cc1c(CNC(=O)c2cc(Cl)c(OC3CCCCC3)nc2)cn[nH]1,349.14258,[M+H]+,30.0,test,Cc1[nH]ncc1CNC(=O)c1cnc(OC2CCCCC2)c(Cl)c1 +525319,Cc1c(CNC(=O)c2cc(Cl)c(OC3CCCCC3)nc2)cn[nH]1,349.14258,[M+H]+,20.0,test,Cc1[nH]ncc1CNC(=O)c1cnc(OC2CCCCC2)c(Cl)c1 +525320,Cc1c(CNC(=O)c2cc(Cl)c(OC3CCCCC3)nc2)cn[nH]1,349.14258,[M+H]+,60.0,test,Cc1[nH]ncc1CNC(=O)c1cnc(OC2CCCCC2)c(Cl)c1 +525321,Cc1c(CNC(=O)c2cc(Cl)c(OC3CCCCC3)nc2)cn[nH]1,349.14258,[M+H]+,30.0,test,Cc1[nH]ncc1CNC(=O)c1cnc(OC2CCCCC2)c(Cl)c1 +525322,Cc1c(CNC(=O)c2cc(Cl)c(OC3CCCCC3)nc2)cn[nH]1,349.14258,[M+H]+,20.0,test,Cc1[nH]ncc1CNC(=O)c1cnc(OC2CCCCC2)c(Cl)c1 +525323,Cc1ccc(NCCNC(=O)C(C)(C)Oc2ccc(Cl)cc2)nn1,347.12803,[M-H]-,20.0,test,Cc1ccc(NCCNC(=O)C(C)(C)Oc2ccc(Cl)cc2)nn1 +525324,Cc1ccc(NCCNC(=O)C(C)(C)Oc2ccc(Cl)cc2)nn1,347.12803,[M-H]-,20.0,test,Cc1ccc(NCCNC(=O)C(C)(C)Oc2ccc(Cl)cc2)nn1 +525325,Cc1ccc(NCCNC(=O)C(C)(C)Oc2ccc(Cl)cc2)nn1,347.12803,[M-H]-,60.0,test,Cc1ccc(NCCNC(=O)C(C)(C)Oc2ccc(Cl)cc2)nn1 +525326,Cc1ccc(NCCNC(=O)C(C)(C)Oc2ccc(Cl)cc2)nn1,347.12803,[M-H]-,15.0,test,Cc1ccc(NCCNC(=O)C(C)(C)Oc2ccc(Cl)cc2)nn1 +525327,Cc1ccc(NCCNC(=O)C(C)(C)Oc2ccc(Cl)cc2)nn1,347.12803,[M-H]-,20.0,test,Cc1ccc(NCCNC(=O)C(C)(C)Oc2ccc(Cl)cc2)nn1 +525328,Cc1ccc(NCCNC(=O)C(C)(C)Oc2ccc(Cl)cc2)nn1,383.10471,[M+Cl]-,20.0,test,Cc1ccc(NCCNC(=O)C(C)(C)Oc2ccc(Cl)cc2)nn1 +525329,Cc1ccc(NCCNC(=O)C(C)(C)Oc2ccc(Cl)cc2)nn1,383.10471,[M+Cl]-,15.0,test,Cc1ccc(NCCNC(=O)C(C)(C)Oc2ccc(Cl)cc2)nn1 +525330,Cc1ccc(NCCNC(=O)C(C)(C)Oc2ccc(Cl)cc2)nn1,393.13351,[M+FA]-,20.0,test,Cc1ccc(NCCNC(=O)C(C)(C)Oc2ccc(Cl)cc2)nn1 +525331,Cc1ccc(NCCNC(=O)C(C)(C)Oc2ccc(Cl)cc2)nn1,393.13351,[M+FA]-,20.0,test,Cc1ccc(NCCNC(=O)C(C)(C)Oc2ccc(Cl)cc2)nn1 +525332,Cc1ccc(NCCNC(=O)C(C)(C)Oc2ccc(Cl)cc2)nn1,393.13351,[M+FA]-,60.0,test,Cc1ccc(NCCNC(=O)C(C)(C)Oc2ccc(Cl)cc2)nn1 +525333,Cc1ccc(NCCNC(=O)C(C)(C)Oc2ccc(Cl)cc2)nn1,393.13351,[M+FA]-,15.0,test,Cc1ccc(NCCNC(=O)C(C)(C)Oc2ccc(Cl)cc2)nn1 +525334,Cc1ccc(NCCNC(=O)C(C)(C)Oc2ccc(Cl)cc2)nn1,393.13351,[M+FA]-,20.0,test,Cc1ccc(NCCNC(=O)C(C)(C)Oc2ccc(Cl)cc2)nn1 +525335,Cc1ccc(NCCNC(=O)C(C)(C)Oc2ccc(Cl)cc2)nn1,393.13351,[M+FA]-,20.0,test,Cc1ccc(NCCNC(=O)C(C)(C)Oc2ccc(Cl)cc2)nn1 +525336,Cc1ccc(NCCNC(=O)C(C)(C)Oc2ccc(Cl)cc2)nn1,393.13351,[M+FA]-,15.0,test,Cc1ccc(NCCNC(=O)C(C)(C)Oc2ccc(Cl)cc2)nn1 +525337,Cc1ccc(NCCNC(=O)C(C)(C)Oc2ccc(Cl)cc2)nn1,393.13351,[M+FA]-,60.0,test,Cc1ccc(NCCNC(=O)C(C)(C)Oc2ccc(Cl)cc2)nn1 +525338,Cc1ccc(NCCNC(=O)C(C)(C)Oc2ccc(Cl)cc2)nn1,349.14258,[M+H]+,20.0,test,Cc1ccc(NCCNC(=O)C(C)(C)Oc2ccc(Cl)cc2)nn1 +525339,Cc1ccc(NCCNC(=O)C(C)(C)Oc2ccc(Cl)cc2)nn1,349.14258,[M+H]+,20.0,test,Cc1ccc(NCCNC(=O)C(C)(C)Oc2ccc(Cl)cc2)nn1 +525340,Cc1ccc(NCCNC(=O)C(C)(C)Oc2ccc(Cl)cc2)nn1,349.14258,[M+H]+,60.0,test,Cc1ccc(NCCNC(=O)C(C)(C)Oc2ccc(Cl)cc2)nn1 +525341,Cc1ccc(NCCNC(=O)C(C)(C)Oc2ccc(Cl)cc2)nn1,349.14258,[M+H]+,30.0,test,Cc1ccc(NCCNC(=O)C(C)(C)Oc2ccc(Cl)cc2)nn1 +525342,Cc1ccc(NCCNC(=O)C(C)(C)Oc2ccc(Cl)cc2)nn1,349.14258,[M+H]+,20.0,test,Cc1ccc(NCCNC(=O)C(C)(C)Oc2ccc(Cl)cc2)nn1 +525343,Cc1ccc(NCCNC(=O)C(C)(C)Oc2ccc(Cl)cc2)nn1,349.14258,[M+H]+,30.0,test,Cc1ccc(NCCNC(=O)C(C)(C)Oc2ccc(Cl)cc2)nn1 +525344,Cc1ccc(NCCNC(=O)C(C)(C)Oc2ccc(Cl)cc2)nn1,349.14258,[M+H]+,60.0,test,Cc1ccc(NCCNC(=O)C(C)(C)Oc2ccc(Cl)cc2)nn1 +525345,Cc1ccc(NCCNC(=O)C(C)(C)Oc2ccc(Cl)cc2)nn1,349.14258,[M+H]+,20.0,test,Cc1ccc(NCCNC(=O)C(C)(C)Oc2ccc(Cl)cc2)nn1 +525346,CCn1ccnc1N1CCN(C(=O)COc2ccc(Cl)cc2)CC1,349.14258,[M+H]+,20.0,test,CCn1ccnc1N1CCN(C(=O)COc2ccc(Cl)cc2)CC1 +525347,CCn1ccnc1N1CCN(C(=O)COc2ccc(Cl)cc2)CC1,349.14258,[M+H]+,20.0,test,CCn1ccnc1N1CCN(C(=O)COc2ccc(Cl)cc2)CC1 +525348,CCn1ccnc1N1CCN(C(=O)COc2ccc(Cl)cc2)CC1,349.14258,[M+H]+,60.0,test,CCn1ccnc1N1CCN(C(=O)COc2ccc(Cl)cc2)CC1 +525349,CCn1ccnc1N1CCN(C(=O)COc2ccc(Cl)cc2)CC1,349.14258,[M+H]+,30.0,test,CCn1ccnc1N1CCN(C(=O)COc2ccc(Cl)cc2)CC1 +525350,CCn1ccnc1N1CCN(C(=O)COc2ccc(Cl)cc2)CC1,349.14258,[M+H]+,20.0,test,CCn1ccnc1N1CCN(C(=O)COc2ccc(Cl)cc2)CC1 +525351,CCn1ccnc1N1CCN(C(=O)COc2ccc(Cl)cc2)CC1,349.14258,[M+H]+,45.0,test,CCn1ccnc1N1CCN(C(=O)COc2ccc(Cl)cc2)CC1 +525352,CCn1ccnc1N1CCN(C(=O)COc2ccc(Cl)cc2)CC1,349.14258,[M+H]+,60.0,test,CCn1ccnc1N1CCN(C(=O)COc2ccc(Cl)cc2)CC1 +525353,CCn1ccnc1N1CCN(C(=O)COc2ccc(Cl)cc2)CC1,349.14258,[M+H]+,20.0,test,CCn1ccnc1N1CCN(C(=O)COc2ccc(Cl)cc2)CC1 +525354,O=C(NS(=O)(=O)c1cc2c(cc1)CCCC2)C(F)(F)C1CCOCC1,372.10866,[M-H]-,20.0,test,O=C(NS(=O)(=O)c1ccc2c(c1)CCCC2)C(F)(F)C1CCOCC1 +525355,O=C(NS(=O)(=O)c1cc2c(cc1)CCCC2)C(F)(F)C1CCOCC1,372.10866,[M-H]-,20.0,test,O=C(NS(=O)(=O)c1ccc2c(c1)CCCC2)C(F)(F)C1CCOCC1 +525356,O=C(NS(=O)(=O)c1cc2c(cc1)CCCC2)C(F)(F)C1CCOCC1,372.10866,[M-H]-,60.0,test,O=C(NS(=O)(=O)c1ccc2c(c1)CCCC2)C(F)(F)C1CCOCC1 +525357,O=C(NS(=O)(=O)c1cc2c(cc1)CCCC2)C(F)(F)C1CCOCC1,372.10866,[M-H]-,20.0,test,O=C(NS(=O)(=O)c1ccc2c(c1)CCCC2)C(F)(F)C1CCOCC1 +525358,O=C(NS(=O)(=O)c1cc2c(cc1)CCCC2)C(F)(F)C1CCOCC1,372.10866,[M-H]-,60.0,test,O=C(NS(=O)(=O)c1ccc2c(c1)CCCC2)C(F)(F)C1CCOCC1 +525359,O=C(NS(=O)(=O)c1cc2c(cc1)CCCC2)C(F)(F)C1CCOCC1,372.10866,[M-H]-,20.0,test,O=C(NS(=O)(=O)c1ccc2c(c1)CCCC2)C(F)(F)C1CCOCC1 +525360,CC1(O)CCCN(C2CCN(c3ccccc3C(F)(F)F)C2=O)C1,325.15223,[M+H-H2O]+,20.0,test,CC1(O)CCCN(C2CCN(c3ccccc3C(F)(F)F)C2=O)C1 +525361,CC1(O)CCCN(C2CCN(c3ccccc3C(F)(F)F)C2=O)C1,325.15223,[M+H-H2O]+,20.0,test,CC1(O)CCCN(C2CCN(c3ccccc3C(F)(F)F)C2=O)C1 +525362,CC1(O)CCCN(C2CCN(c3ccccc3C(F)(F)F)C2=O)C1,325.15223,[M+H-H2O]+,60.0,test,CC1(O)CCCN(C2CCN(c3ccccc3C(F)(F)F)C2=O)C1 +525363,CC1(O)CCCN(C2CCN(c3ccccc3C(F)(F)F)C2=O)C1,325.15223,[M+H-H2O]+,20.0,test,CC1(O)CCCN(C2CCN(c3ccccc3C(F)(F)F)C2=O)C1 +525364,CC1(O)CCCN(C2CCN(c3ccccc3C(F)(F)F)C2=O)C1,325.15223,[M+H-H2O]+,45.0,test,CC1(O)CCCN(C2CCN(c3ccccc3C(F)(F)F)C2=O)C1 +525365,CC1(O)CCCN(C2CCN(c3ccccc3C(F)(F)F)C2=O)C1,343.16279,[M+H]+,20.0,test,CC1(O)CCCN(C2CCN(c3ccccc3C(F)(F)F)C2=O)C1 +525366,CC1(O)CCCN(C2CCN(c3ccccc3C(F)(F)F)C2=O)C1,343.16279,[M+H]+,20.0,test,CC1(O)CCCN(C2CCN(c3ccccc3C(F)(F)F)C2=O)C1 +525367,CC1(O)CCCN(C2CCN(c3ccccc3C(F)(F)F)C2=O)C1,343.16279,[M+H]+,60.0,test,CC1(O)CCCN(C2CCN(c3ccccc3C(F)(F)F)C2=O)C1 +525368,CC1(O)CCCN(C2CCN(c3ccccc3C(F)(F)F)C2=O)C1,343.16279,[M+H]+,30.0,test,CC1(O)CCCN(C2CCN(c3ccccc3C(F)(F)F)C2=O)C1 +525369,CC1(O)CCCN(C2CCN(c3ccccc3C(F)(F)F)C2=O)C1,343.16279,[M+H]+,20.0,test,CC1(O)CCCN(C2CCN(c3ccccc3C(F)(F)F)C2=O)C1 +525370,CC1(O)CCCN(C2CCN(c3ccccc3C(F)(F)F)C2=O)C1,343.16279,[M+H]+,60.0,test,CC1(O)CCCN(C2CCN(c3ccccc3C(F)(F)F)C2=O)C1 +525371,CC1(O)CCCN(C2CCN(c3ccccc3C(F)(F)F)C2=O)C1,343.16279,[M+H]+,30.0,test,CC1(O)CCCN(C2CCN(c3ccccc3C(F)(F)F)C2=O)C1 +525372,CC1(O)CCCN(C2CCN(c3ccccc3C(F)(F)F)C2=O)C1,343.16279,[M+H]+,20.0,test,CC1(O)CCCN(C2CCN(c3ccccc3C(F)(F)F)C2=O)C1 +525373,CC1(O)CCCN(C2CCN(c3ccccc3C(F)(F)F)C2=O)C1,365.14473,[M+Na]+,20.0,test,CC1(O)CCCN(C2CCN(c3ccccc3C(F)(F)F)C2=O)C1 +525374,CC1(O)CCCN(C2CCN(c3ccccc3C(F)(F)F)C2=O)C1,365.14473,[M+Na]+,20.0,test,CC1(O)CCCN(C2CCN(c3ccccc3C(F)(F)F)C2=O)C1 +525375,CC1(O)CCCN(C2CCN(c3ccccc3C(F)(F)F)C2=O)C1,365.14473,[M+Na]+,60.0,test,CC1(O)CCCN(C2CCN(c3ccccc3C(F)(F)F)C2=O)C1 +525376,CC1(O)CCCN(C2CCN(c3ccccc3C(F)(F)F)C2=O)C1,365.14473,[M+Na]+,20.0,test,CC1(O)CCCN(C2CCN(c3ccccc3C(F)(F)F)C2=O)C1 +525377,CC1(O)CCCN(C2CCN(c3ccccc3C(F)(F)F)C2=O)C1,365.14473,[M+Na]+,45.0,test,CC1(O)CCCN(C2CCN(c3ccccc3C(F)(F)F)C2=O)C1 +525378,CC(=O)N1C[C@@H](O)C[C@@H]1C(=O)N(C)Cc1ccc(OCC(F)(F)F)cc1,419.14354,[M+FA]-,15.0,test,CC(=O)N1C[C@@H](O)C[C@@H]1C(=O)N(C)Cc1ccc(OCC(F)(F)F)cc1 +525379,CC(=O)N1C[C@@H](O)C[C@@H]1C(=O)N(C)Cc1ccc(OCC(F)(F)F)cc1,419.14354,[M+FA]-,20.0,test,CC(=O)N1C[C@@H](O)C[C@@H]1C(=O)N(C)Cc1ccc(OCC(F)(F)F)cc1 +525380,CC(=O)N1C[C@@H](O)C[C@@H]1C(=O)N(C)Cc1ccc(OCC(F)(F)F)cc1,419.14354,[M+FA]-,60.0,test,CC(=O)N1C[C@@H](O)C[C@@H]1C(=O)N(C)Cc1ccc(OCC(F)(F)F)cc1 +525381,CC(=O)N1C[C@@H](O)C[C@@H]1C(=O)N(C)Cc1ccc(OCC(F)(F)F)cc1,419.14354,[M+FA]-,15.0,test,CC(=O)N1C[C@@H](O)C[C@@H]1C(=O)N(C)Cc1ccc(OCC(F)(F)F)cc1 +525382,CC(=O)N1C[C@@H](O)C[C@@H]1C(=O)N(C)Cc1ccc(OCC(F)(F)F)cc1,375.15262,[M+H]+,20.0,test,CC(=O)N1C[C@@H](O)C[C@@H]1C(=O)N(C)Cc1ccc(OCC(F)(F)F)cc1 +525383,CC(=O)N1C[C@@H](O)C[C@@H]1C(=O)N(C)Cc1ccc(OCC(F)(F)F)cc1,375.15262,[M+H]+,20.0,test,CC(=O)N1C[C@@H](O)C[C@@H]1C(=O)N(C)Cc1ccc(OCC(F)(F)F)cc1 +525384,CC(=O)N1C[C@@H](O)C[C@@H]1C(=O)N(C)Cc1ccc(OCC(F)(F)F)cc1,375.15262,[M+H]+,60.0,test,CC(=O)N1C[C@@H](O)C[C@@H]1C(=O)N(C)Cc1ccc(OCC(F)(F)F)cc1 +525385,CC(=O)N1C[C@@H](O)C[C@@H]1C(=O)N(C)Cc1ccc(OCC(F)(F)F)cc1,375.15262,[M+H]+,15.0,test,CC(=O)N1C[C@@H](O)C[C@@H]1C(=O)N(C)Cc1ccc(OCC(F)(F)F)cc1 +525386,CC(=O)N1C[C@@H](O)C[C@@H]1C(=O)N(C)Cc1ccc(OCC(F)(F)F)cc1,375.15262,[M+H]+,20.0,test,CC(=O)N1C[C@@H](O)C[C@@H]1C(=O)N(C)Cc1ccc(OCC(F)(F)F)cc1 +525387,COC(=O)C(C)CN(CCNC(C)=O)C(=O)c1ccc(C(F)(F)F)cc1,409.11474,[M+Cl]-,20.0,test,COC(=O)C(C)CN(CCNC(C)=O)C(=O)c1ccc(C(F)(F)F)cc1 +525388,COC(=O)C(C)CN(CCNC(C)=O)C(=O)c1ccc(C(F)(F)F)cc1,409.11474,[M+Cl]-,20.0,test,COC(=O)C(C)CN(CCNC(C)=O)C(=O)c1ccc(C(F)(F)F)cc1 +525389,COC(=O)C(C)CN(CCNC(C)=O)C(=O)c1ccc(C(F)(F)F)cc1,419.14354,[M+FA]-,20.0,test,COC(=O)C(C)CN(CCNC(C)=O)C(=O)c1ccc(C(F)(F)F)cc1 +525390,COC(=O)C(C)CN(CCNC(C)=O)C(=O)c1ccc(C(F)(F)F)cc1,419.14354,[M+FA]-,20.0,test,COC(=O)C(C)CN(CCNC(C)=O)C(=O)c1ccc(C(F)(F)F)cc1 +525391,COC(=O)C(C)CN(CCNC(C)=O)C(=O)c1ccc(C(F)(F)F)cc1,419.14354,[M+FA]-,60.0,test,COC(=O)C(C)CN(CCNC(C)=O)C(=O)c1ccc(C(F)(F)F)cc1 +525392,COC(=O)C(C)CN(CCNC(C)=O)C(=O)c1ccc(C(F)(F)F)cc1,419.14354,[M+FA]-,15.0,test,COC(=O)C(C)CN(CCNC(C)=O)C(=O)c1ccc(C(F)(F)F)cc1 +525393,COC(=O)C(C)CN(CCNC(C)=O)C(=O)c1ccc(C(F)(F)F)cc1,419.14354,[M+FA]-,20.0,test,COC(=O)C(C)CN(CCNC(C)=O)C(=O)c1ccc(C(F)(F)F)cc1 +525394,COC(=O)C(C)CN(CCNC(C)=O)C(=O)c1ccc(C(F)(F)F)cc1,419.14354,[M+FA]-,60.0,test,COC(=O)C(C)CN(CCNC(C)=O)C(=O)c1ccc(C(F)(F)F)cc1 +525395,COC(=O)C(C)CN(CCNC(C)=O)C(=O)c1ccc(C(F)(F)F)cc1,419.14354,[M+FA]-,15.0,test,COC(=O)C(C)CN(CCNC(C)=O)C(=O)c1ccc(C(F)(F)F)cc1 +525396,COC(=O)C(C)CN(CCNC(C)=O)C(=O)c1ccc(C(F)(F)F)cc1,419.14354,[M+FA]-,20.0,test,COC(=O)C(C)CN(CCNC(C)=O)C(=O)c1ccc(C(F)(F)F)cc1 +525397,COC(=O)C(C)CN(CCNC(C)=O)C(=O)c1ccc(C(F)(F)F)cc1,375.15262,[M+H]+,20.0,test,COC(=O)C(C)CN(CCNC(C)=O)C(=O)c1ccc(C(F)(F)F)cc1 +525398,COC(=O)C(C)CN(CCNC(C)=O)C(=O)c1ccc(C(F)(F)F)cc1,375.15262,[M+H]+,20.0,test,COC(=O)C(C)CN(CCNC(C)=O)C(=O)c1ccc(C(F)(F)F)cc1 +525399,COC(=O)C(C)CN(CCNC(C)=O)C(=O)c1ccc(C(F)(F)F)cc1,375.15262,[M+H]+,60.0,test,COC(=O)C(C)CN(CCNC(C)=O)C(=O)c1ccc(C(F)(F)F)cc1 +525400,COC(=O)C(C)CN(CCNC(C)=O)C(=O)c1ccc(C(F)(F)F)cc1,375.15262,[M+H]+,15.0,test,COC(=O)C(C)CN(CCNC(C)=O)C(=O)c1ccc(C(F)(F)F)cc1 +525401,COC(=O)C(C)CN(CCNC(C)=O)C(=O)c1ccc(C(F)(F)F)cc1,375.15262,[M+H]+,20.0,test,COC(=O)C(C)CN(CCNC(C)=O)C(=O)c1ccc(C(F)(F)F)cc1 +525402,CCOC(=O)CCC(=O)N1CCC(Oc2ccc(C(F)(F)F)cn2)CC1,375.15262,[M+H]+,20.0,test,CCOC(=O)CCC(=O)N1CCC(Oc2ccc(C(F)(F)F)cn2)CC1 +525403,CCOC(=O)CCC(=O)N1CCC(Oc2ccc(C(F)(F)F)cn2)CC1,375.15262,[M+H]+,20.0,test,CCOC(=O)CCC(=O)N1CCC(Oc2ccc(C(F)(F)F)cn2)CC1 +525404,CCOC(=O)CCC(=O)N1CCC(Oc2ccc(C(F)(F)F)cn2)CC1,375.15262,[M+H]+,60.0,test,CCOC(=O)CCC(=O)N1CCC(Oc2ccc(C(F)(F)F)cn2)CC1 +525405,CCOC(=O)CCC(=O)N1CCC(Oc2ccc(C(F)(F)F)cn2)CC1,375.15262,[M+H]+,30.0,test,CCOC(=O)CCC(=O)N1CCC(Oc2ccc(C(F)(F)F)cn2)CC1 +525406,CCOC(=O)CCC(=O)N1CCC(Oc2ccc(C(F)(F)F)cn2)CC1,375.15262,[M+H]+,20.0,test,CCOC(=O)CCC(=O)N1CCC(Oc2ccc(C(F)(F)F)cn2)CC1 +525407,CC(O)(CNCc1cnc(C2CCCO2)s1)c1ccc(F)cc1,319.12749,[M+H-H2O]+,20.0,test,CC(O)(CNCc1cnc(C2CCCO2)s1)c1ccc(F)cc1 +525408,CC(O)(CNCc1cnc(C2CCCO2)s1)c1ccc(F)cc1,319.12749,[M+H-H2O]+,20.0,test,CC(O)(CNCc1cnc(C2CCCO2)s1)c1ccc(F)cc1 +525409,CC(O)(CNCc1cnc(C2CCCO2)s1)c1ccc(F)cc1,319.12749,[M+H-H2O]+,60.0,test,CC(O)(CNCc1cnc(C2CCCO2)s1)c1ccc(F)cc1 +525410,CC(O)(CNCc1cnc(C2CCCO2)s1)c1ccc(F)cc1,319.12749,[M+H-H2O]+,15.0,test,CC(O)(CNCc1cnc(C2CCCO2)s1)c1ccc(F)cc1 +525411,CC(O)(CNCc1cnc(C2CCCO2)s1)c1ccc(F)cc1,319.12749,[M+H-H2O]+,20.0,test,CC(O)(CNCc1cnc(C2CCCO2)s1)c1ccc(F)cc1 +525412,CC(O)(CNCc1cnc(C2CCCO2)s1)c1ccc(F)cc1,337.13805,[M+H]+,20.0,test,CC(O)(CNCc1cnc(C2CCCO2)s1)c1ccc(F)cc1 +525413,CC(O)(CNCc1cnc(C2CCCO2)s1)c1ccc(F)cc1,337.13805,[M+H]+,20.0,test,CC(O)(CNCc1cnc(C2CCCO2)s1)c1ccc(F)cc1 +525414,CC(O)(CNCc1cnc(C2CCCO2)s1)c1ccc(F)cc1,337.13805,[M+H]+,30.0,test,CC(O)(CNCc1cnc(C2CCCO2)s1)c1ccc(F)cc1 +525415,CC(O)(CNCc1cnc(C2CCCO2)s1)c1ccc(F)cc1,337.13805,[M+H]+,60.0,test,CC(O)(CNCc1cnc(C2CCCO2)s1)c1ccc(F)cc1 +525416,CC(O)(CNCc1cnc(C2CCCO2)s1)c1ccc(F)cc1,337.13805,[M+H]+,15.0,test,CC(O)(CNCc1cnc(C2CCCO2)s1)c1ccc(F)cc1 +525417,CC(O)(CNCc1cnc(C2CCCO2)s1)c1ccc(F)cc1,337.13805,[M+H]+,20.0,test,CC(O)(CNCc1cnc(C2CCCO2)s1)c1ccc(F)cc1 +525418,CC(O)(CNCc1cnc(C2CCCO2)s1)c1ccc(F)cc1,337.13805,[M+H]+,60.0,test,CC(O)(CNCc1cnc(C2CCCO2)s1)c1ccc(F)cc1 +525419,CC(O)(CNCc1cnc(C2CCCO2)s1)c1ccc(F)cc1,337.13805,[M+H]+,20.0,test,CC(O)(CNCc1cnc(C2CCCO2)s1)c1ccc(F)cc1 +525420,Cn1cc(C2CN(C(=O)NCc3cc(F)c(CO)cc3)CCO2)cn1,393.15797,[M+FA]-,20.0,test,Cn1cc(C2CN(C(=O)NCc3ccc(CO)c(F)c3)CCO2)cn1 +525421,Cn1cc(C2CN(C(=O)NCc3cc(F)c(CO)cc3)CCO2)cn1,393.15797,[M+FA]-,20.0,test,Cn1cc(C2CN(C(=O)NCc3ccc(CO)c(F)c3)CCO2)cn1 +525422,Cn1cc(C2CN(C(=O)NCc3cc(F)c(CO)cc3)CCO2)cn1,393.15797,[M+FA]-,60.0,test,Cn1cc(C2CN(C(=O)NCc3ccc(CO)c(F)c3)CCO2)cn1 +525423,Cn1cc(C2CN(C(=O)NCc3cc(F)c(CO)cc3)CCO2)cn1,393.15797,[M+FA]-,15.0,test,Cn1cc(C2CN(C(=O)NCc3ccc(CO)c(F)c3)CCO2)cn1 +525424,Cn1cc(C2CN(C(=O)NCc3cc(F)c(CO)cc3)CCO2)cn1,393.15797,[M+FA]-,20.0,test,Cn1cc(C2CN(C(=O)NCc3ccc(CO)c(F)c3)CCO2)cn1 +525425,Cn1cc(C2CN(C(=O)NCc3cc(F)c(CO)cc3)CCO2)cn1,393.15797,[M+FA]-,60.0,test,Cn1cc(C2CN(C(=O)NCc3ccc(CO)c(F)c3)CCO2)cn1 +525426,Cn1cc(C2CN(C(=O)NCc3cc(F)c(CO)cc3)CCO2)cn1,393.15797,[M+FA]-,15.0,test,Cn1cc(C2CN(C(=O)NCc3ccc(CO)c(F)c3)CCO2)cn1 +525427,Cn1cc(C2CN(C(=O)NCc3cc(F)c(CO)cc3)CCO2)cn1,393.15797,[M+FA]-,20.0,test,Cn1cc(C2CN(C(=O)NCc3ccc(CO)c(F)c3)CCO2)cn1 +525428,Cc1nc(-c2noc(CC3CCN(C(=O)OCCF)CC3)n2)ccc1,349.16704,[M+H]+,20.0,test,Cc1cccc(-c2noc(CC3CCN(C(=O)OCCF)CC3)n2)n1 +525429,Cc1nc(-c2noc(CC3CCN(C(=O)OCCF)CC3)n2)ccc1,349.16704,[M+H]+,20.0,test,Cc1cccc(-c2noc(CC3CCN(C(=O)OCCF)CC3)n2)n1 +525430,Cc1nc(-c2noc(CC3CCN(C(=O)OCCF)CC3)n2)ccc1,349.16704,[M+H]+,60.0,test,Cc1cccc(-c2noc(CC3CCN(C(=O)OCCF)CC3)n2)n1 +525431,Cc1nc(-c2noc(CC3CCN(C(=O)OCCF)CC3)n2)ccc1,349.16704,[M+H]+,30.0,test,Cc1cccc(-c2noc(CC3CCN(C(=O)OCCF)CC3)n2)n1 +525432,Cc1nc(-c2noc(CC3CCN(C(=O)OCCF)CC3)n2)ccc1,349.16704,[M+H]+,20.0,test,Cc1cccc(-c2noc(CC3CCN(C(=O)OCCF)CC3)n2)n1 +525433,Cc1nc(-c2noc(CC3CCN(C(=O)OCCF)CC3)n2)ccc1,349.16704,[M+H]+,60.0,test,Cc1cccc(-c2noc(CC3CCN(C(=O)OCCF)CC3)n2)n1 +525434,Cc1nc(-c2noc(CC3CCN(C(=O)OCCF)CC3)n2)ccc1,349.16704,[M+H]+,30.0,test,Cc1cccc(-c2noc(CC3CCN(C(=O)OCCF)CC3)n2)n1 +525435,Cc1nc(-c2noc(CC3CCN(C(=O)OCCF)CC3)n2)ccc1,349.16704,[M+H]+,20.0,test,Cc1cccc(-c2noc(CC3CCN(C(=O)OCCF)CC3)n2)n1 +525436,COc1c(C(=O)Nc2cn(CCN3CCOCC3)nc2)cc(F)cc1,349.16704,[M+H]+,20.0,test,COc1ccc(F)cc1C(=O)Nc1cnn(CCN2CCOCC2)c1 +525437,COc1c(C(=O)Nc2cn(CCN3CCOCC3)nc2)cc(F)cc1,349.16704,[M+H]+,20.0,test,COc1ccc(F)cc1C(=O)Nc1cnn(CCN2CCOCC2)c1 +525438,COc1c(C(=O)Nc2cn(CCN3CCOCC3)nc2)cc(F)cc1,349.16704,[M+H]+,60.0,test,COc1ccc(F)cc1C(=O)Nc1cnn(CCN2CCOCC2)c1 +525439,COc1c(C(=O)Nc2cn(CCN3CCOCC3)nc2)cc(F)cc1,349.16704,[M+H]+,30.0,test,COc1ccc(F)cc1C(=O)Nc1cnn(CCN2CCOCC2)c1 +525440,COc1c(C(=O)Nc2cn(CCN3CCOCC3)nc2)cc(F)cc1,349.16704,[M+H]+,20.0,test,COc1ccc(F)cc1C(=O)Nc1cnn(CCN2CCOCC2)c1 +525441,COc1c(C(=O)Nc2cn(CCN3CCOCC3)nc2)cc(F)cc1,349.16704,[M+H]+,60.0,test,COc1ccc(F)cc1C(=O)Nc1cnn(CCN2CCOCC2)c1 +525442,COc1c(C(=O)Nc2cn(CCN3CCOCC3)nc2)cc(F)cc1,349.16704,[M+H]+,30.0,test,COc1ccc(F)cc1C(=O)Nc1cnn(CCN2CCOCC2)c1 +525443,COc1c(C(=O)Nc2cn(CCN3CCOCC3)nc2)cc(F)cc1,349.16704,[M+H]+,20.0,test,COc1ccc(F)cc1C(=O)Nc1cnn(CCN2CCOCC2)c1 +525444,Cn1cc(C2CN(C(=O)NCc3cc(F)c(CO)cc3)CCO2)cn1,331.15648,[M+H-H2O]+,20.0,test,Cn1cc(C2CN(C(=O)NCc3ccc(CO)c(F)c3)CCO2)cn1 +525445,Cn1cc(C2CN(C(=O)NCc3cc(F)c(CO)cc3)CCO2)cn1,331.15648,[M+H-H2O]+,20.0,test,Cn1cc(C2CN(C(=O)NCc3ccc(CO)c(F)c3)CCO2)cn1 +525446,Cn1cc(C2CN(C(=O)NCc3cc(F)c(CO)cc3)CCO2)cn1,331.15648,[M+H-H2O]+,60.0,test,Cn1cc(C2CN(C(=O)NCc3ccc(CO)c(F)c3)CCO2)cn1 +525447,Cn1cc(C2CN(C(=O)NCc3cc(F)c(CO)cc3)CCO2)cn1,331.15648,[M+H-H2O]+,30.0,test,Cn1cc(C2CN(C(=O)NCc3ccc(CO)c(F)c3)CCO2)cn1 +525448,Cn1cc(C2CN(C(=O)NCc3cc(F)c(CO)cc3)CCO2)cn1,331.15648,[M+H-H2O]+,20.0,test,Cn1cc(C2CN(C(=O)NCc3ccc(CO)c(F)c3)CCO2)cn1 +525449,Cn1cc(C2CN(C(=O)NCc3cc(F)c(CO)cc3)CCO2)cn1,349.16704,[M+H]+,20.0,test,Cn1cc(C2CN(C(=O)NCc3ccc(CO)c(F)c3)CCO2)cn1 +525450,Cn1cc(C2CN(C(=O)NCc3cc(F)c(CO)cc3)CCO2)cn1,349.16704,[M+H]+,20.0,test,Cn1cc(C2CN(C(=O)NCc3ccc(CO)c(F)c3)CCO2)cn1 +525451,Cn1cc(C2CN(C(=O)NCc3cc(F)c(CO)cc3)CCO2)cn1,349.16704,[M+H]+,60.0,test,Cn1cc(C2CN(C(=O)NCc3ccc(CO)c(F)c3)CCO2)cn1 +525452,Cn1cc(C2CN(C(=O)NCc3cc(F)c(CO)cc3)CCO2)cn1,349.16704,[M+H]+,30.0,test,Cn1cc(C2CN(C(=O)NCc3ccc(CO)c(F)c3)CCO2)cn1 +525453,Cn1cc(C2CN(C(=O)NCc3cc(F)c(CO)cc3)CCO2)cn1,349.16704,[M+H]+,20.0,test,Cn1cc(C2CN(C(=O)NCc3ccc(CO)c(F)c3)CCO2)cn1 +525454,Cn1cc(C2CN(C(=O)NCc3cc(F)c(CO)cc3)CCO2)cn1,349.16704,[M+H]+,45.0,test,Cn1cc(C2CN(C(=O)NCc3ccc(CO)c(F)c3)CCO2)cn1 +525455,Cn1cc(C2CN(C(=O)NCc3cc(F)c(CO)cc3)CCO2)cn1,349.16704,[M+H]+,60.0,test,Cn1cc(C2CN(C(=O)NCc3ccc(CO)c(F)c3)CCO2)cn1 +525456,Cn1cc(C2CN(C(=O)NCc3cc(F)c(CO)cc3)CCO2)cn1,349.16704,[M+H]+,20.0,test,Cn1cc(C2CN(C(=O)NCc3ccc(CO)c(F)c3)CCO2)cn1 +525457,Cc1noc(C)c1CC(=O)NC1CCC(Oc2ncc(F)cn2)CC1,383.12917,[M+Cl]-,20.0,test,Cc1noc(C)c1CC(=O)NC1CCC(Oc2ncc(F)cn2)CC1 +525458,Cc1noc(C)c1CC(=O)NC1CCC(Oc2ncc(F)cn2)CC1,383.12917,[M+Cl]-,15.0,test,Cc1noc(C)c1CC(=O)NC1CCC(Oc2ncc(F)cn2)CC1 +525459,Cc1noc(C)c1CC(=O)NC1CCC(Oc2ncc(F)cn2)CC1,383.12917,[M+Cl]-,60.0,test,Cc1noc(C)c1CC(=O)NC1CCC(Oc2ncc(F)cn2)CC1 +525460,Cc1noc(C)c1CC(=O)NC1CCC(Oc2ncc(F)cn2)CC1,383.12917,[M+Cl]-,20.0,test,Cc1noc(C)c1CC(=O)NC1CCC(Oc2ncc(F)cn2)CC1 +525461,Cc1noc(C)c1CC(=O)NC1CCC(Oc2ncc(F)cn2)CC1,393.15797,[M+FA]-,20.0,test,Cc1noc(C)c1CC(=O)NC1CCC(Oc2ncc(F)cn2)CC1 +525462,Cc1noc(C)c1CC(=O)NC1CCC(Oc2ncc(F)cn2)CC1,393.15797,[M+FA]-,20.0,test,Cc1noc(C)c1CC(=O)NC1CCC(Oc2ncc(F)cn2)CC1 +525463,Cc1noc(C)c1CC(=O)NC1CCC(Oc2ncc(F)cn2)CC1,393.15797,[M+FA]-,60.0,test,Cc1noc(C)c1CC(=O)NC1CCC(Oc2ncc(F)cn2)CC1 +525464,Cc1noc(C)c1CC(=O)NC1CCC(Oc2ncc(F)cn2)CC1,393.15797,[M+FA]-,15.0,test,Cc1noc(C)c1CC(=O)NC1CCC(Oc2ncc(F)cn2)CC1 +525465,Cc1noc(C)c1CC(=O)NC1CCC(Oc2ncc(F)cn2)CC1,393.15797,[M+FA]-,20.0,test,Cc1noc(C)c1CC(=O)NC1CCC(Oc2ncc(F)cn2)CC1 +525466,Cc1noc(C)c1CC(=O)NC1CCC(Oc2ncc(F)cn2)CC1,393.15797,[M+FA]-,15.0,test,Cc1noc(C)c1CC(=O)NC1CCC(Oc2ncc(F)cn2)CC1 +525467,Cc1noc(C)c1CC(=O)NC1CCC(Oc2ncc(F)cn2)CC1,393.15797,[M+FA]-,60.0,test,Cc1noc(C)c1CC(=O)NC1CCC(Oc2ncc(F)cn2)CC1 +525468,Cc1noc(C)c1CC(=O)NC1CCC(Oc2ncc(F)cn2)CC1,393.15797,[M+FA]-,20.0,test,Cc1noc(C)c1CC(=O)NC1CCC(Oc2ncc(F)cn2)CC1 +525469,Cc1noc(C)c1CCC(=O)N1CCC(Oc2ncc(F)cn2)CC1,349.16704,[M+H]+,20.0,test,Cc1noc(C)c1CCC(=O)N1CCC(Oc2ncc(F)cn2)CC1 +525470,Cc1noc(C)c1CCC(=O)N1CCC(Oc2ncc(F)cn2)CC1,349.16704,[M+H]+,20.0,test,Cc1noc(C)c1CCC(=O)N1CCC(Oc2ncc(F)cn2)CC1 +525471,Cc1noc(C)c1CCC(=O)N1CCC(Oc2ncc(F)cn2)CC1,349.16704,[M+H]+,60.0,test,Cc1noc(C)c1CCC(=O)N1CCC(Oc2ncc(F)cn2)CC1 +525472,Cc1noc(C)c1CCC(=O)N1CCC(Oc2ncc(F)cn2)CC1,349.16704,[M+H]+,15.0,test,Cc1noc(C)c1CCC(=O)N1CCC(Oc2ncc(F)cn2)CC1 +525473,Cc1noc(C)c1CCC(=O)N1CCC(Oc2ncc(F)cn2)CC1,349.16704,[M+H]+,20.0,test,Cc1noc(C)c1CCC(=O)N1CCC(Oc2ncc(F)cn2)CC1 +525474,O=S(=O)(CC1CC2(CC2)C1)NCc1ccccc1-n1ccnc1,330.12817,[M-H]-,20.0,test,O=S(=O)(CC1CC2(CC2)C1)NCc1ccccc1-n1ccnc1 +525475,O=S(=O)(CC1CC2(CC2)C1)NCc1ccccc1-n1ccnc1,330.12817,[M-H]-,20.0,test,O=S(=O)(CC1CC2(CC2)C1)NCc1ccccc1-n1ccnc1 +525476,O=S(=O)(CC1CC2(CC2)C1)NCc1ccccc1-n1ccnc1,330.12817,[M-H]-,60.0,test,O=S(=O)(CC1CC2(CC2)C1)NCc1ccccc1-n1ccnc1 +525477,O=S(=O)(CC1CC2(CC2)C1)NCc1ccccc1-n1ccnc1,330.12817,[M-H]-,20.0,test,O=S(=O)(CC1CC2(CC2)C1)NCc1ccccc1-n1ccnc1 +525478,O=S(=O)(CC1CC2(CC2)C1)NCc1ccccc1-n1ccnc1,330.12817,[M-H]-,45.0,test,O=S(=O)(CC1CC2(CC2)C1)NCc1ccccc1-n1ccnc1 +525479,O=S(=O)(CC1CC2(CC2)C1)NCc1ccccc1-n1ccnc1,332.14272,[M+H]+,20.0,test,O=S(=O)(CC1CC2(CC2)C1)NCc1ccccc1-n1ccnc1 +525480,O=S(=O)(CC1CC2(CC2)C1)NCc1ccccc1-n1ccnc1,332.14272,[M+H]+,20.0,test,O=S(=O)(CC1CC2(CC2)C1)NCc1ccccc1-n1ccnc1 +525481,O=S(=O)(CC1CC2(CC2)C1)NCc1ccccc1-n1ccnc1,332.14272,[M+H]+,60.0,test,O=S(=O)(CC1CC2(CC2)C1)NCc1ccccc1-n1ccnc1 +525482,O=S(=O)(CC1CC2(CC2)C1)NCc1ccccc1-n1ccnc1,332.14272,[M+H]+,20.0,test,O=S(=O)(CC1CC2(CC2)C1)NCc1ccccc1-n1ccnc1 +525483,O=S(=O)(CC1CC2(CC2)C1)NCc1ccccc1-n1ccnc1,332.14272,[M+H]+,45.0,test,O=S(=O)(CC1CC2(CC2)C1)NCc1ccccc1-n1ccnc1 +525484,O=S(=O)(CC1CC2(CC2)C1)NCc1ccccc1-n1ccnc1,332.14272,[M+H]+,60.0,test,O=S(=O)(CC1CC2(CC2)C1)NCc1ccccc1-n1ccnc1 +525485,O=S(=O)(CC1CC2(CC2)C1)NCc1ccccc1-n1ccnc1,332.14272,[M+H]+,20.0,test,O=S(=O)(CC1CC2(CC2)C1)NCc1ccccc1-n1ccnc1 +525486,O=S(=O)(CC1CC2(CC2)C1)NCc1ccccc1-n1ccnc1,332.14272,[M+H]+,45.0,test,O=S(=O)(CC1CC2(CC2)C1)NCc1ccccc1-n1ccnc1 +525487,Cc1cc(C)c(C)c(S(=O)(=O)N2CCc3ncncc3C2)c1C,332.14272,[M+H]+,20.0,test,Cc1cc(C)c(C)c(S(=O)(=O)N2CCc3ncncc3C2)c1C +525488,Cc1cc(C)c(C)c(S(=O)(=O)N2CCc3ncncc3C2)c1C,332.14272,[M+H]+,20.0,test,Cc1cc(C)c(C)c(S(=O)(=O)N2CCc3ncncc3C2)c1C +525489,Cc1cc(C)c(C)c(S(=O)(=O)N2CCc3ncncc3C2)c1C,332.14272,[M+H]+,60.0,test,Cc1cc(C)c(C)c(S(=O)(=O)N2CCc3ncncc3C2)c1C +525490,Cc1cc(C)c(C)c(S(=O)(=O)N2CCc3ncncc3C2)c1C,332.14272,[M+H]+,20.0,test,Cc1cc(C)c(C)c(S(=O)(=O)N2CCc3ncncc3C2)c1C +525491,Cc1cc(C)c(C)c(S(=O)(=O)N2CCc3ncncc3C2)c1C,332.14272,[M+H]+,45.0,test,Cc1cc(C)c(C)c(S(=O)(=O)N2CCc3ncncc3C2)c1C +525492,CCN(CC)CC(=O)N1N=C(c2cccs2)CC1c1ccco1,332.14272,[M+H]+,20.0,test,CCN(CC)CC(=O)N1N=C(c2cccs2)CC1c1ccco1 +525493,CCN(CC)CC(=O)N1N=C(c2cccs2)CC1c1ccco1,332.14272,[M+H]+,60.0,test,CCN(CC)CC(=O)N1N=C(c2cccs2)CC1c1ccco1 +525494,CCN(CC)CC(=O)N1N=C(c2cccs2)CC1c1ccco1,332.14272,[M+H]+,30.0,test,CCN(CC)CC(=O)N1N=C(c2cccs2)CC1c1ccco1 +525495,CCN(CC)CC(=O)N1N=C(c2cccs2)CC1c1ccco1,332.14272,[M+H]+,20.0,test,CCN(CC)CC(=O)N1N=C(c2cccs2)CC1c1ccco1 +525496,CCN(CC)CC(=O)N1N=C(c2cccs2)CC1c1ccco1,332.14272,[M+H]+,60.0,test,CCN(CC)CC(=O)N1N=C(c2cccs2)CC1c1ccco1 +525497,CCN(CC)CC(=O)N1N=C(c2cccs2)CC1c1ccco1,332.14272,[M+H]+,30.0,test,CCN(CC)CC(=O)N1N=C(c2cccs2)CC1c1ccco1 +525498,CCN(CC)CC(=O)N1N=C(c2cccs2)CC1c1ccco1,332.14272,[M+H]+,20.0,test,CCN(CC)CC(=O)N1N=C(c2cccs2)CC1c1ccco1 +525499,CCc1nnc(C2CCN(C(=O)c3ccccc3OC)CC2)s1,332.14272,[M+H]+,20.0,test,CCc1nnc(C2CCN(C(=O)c3ccccc3OC)CC2)s1 +525500,CCc1nnc(C2CCN(C(=O)c3ccccc3OC)CC2)s1,332.14272,[M+H]+,20.0,test,CCc1nnc(C2CCN(C(=O)c3ccccc3OC)CC2)s1 +525501,CCc1nnc(C2CCN(C(=O)c3ccccc3OC)CC2)s1,332.14272,[M+H]+,30.0,test,CCc1nnc(C2CCN(C(=O)c3ccccc3OC)CC2)s1 +525502,CCc1nnc(C2CCN(C(=O)c3ccccc3OC)CC2)s1,332.14272,[M+H]+,60.0,test,CCc1nnc(C2CCN(C(=O)c3ccccc3OC)CC2)s1 +525503,CCc1nnc(C2CCN(C(=O)c3ccccc3OC)CC2)s1,332.14272,[M+H]+,15.0,test,CCc1nnc(C2CCN(C(=O)c3ccccc3OC)CC2)s1 +525504,CCc1nnc(C2CCN(C(=O)c3ccccc3OC)CC2)s1,332.14272,[M+H]+,20.0,test,CCc1nnc(C2CCN(C(=O)c3ccccc3OC)CC2)s1 +525505,CCc1nnc(C2CCN(C(=O)c3ccccc3OC)CC2)s1,332.14272,[M+H]+,60.0,test,CCc1nnc(C2CCN(C(=O)c3ccccc3OC)CC2)s1 +525506,CCc1nnc(C2CCN(C(=O)c3ccccc3OC)CC2)s1,332.14272,[M+H]+,20.0,test,CCc1nnc(C2CCN(C(=O)c3ccccc3OC)CC2)s1 +525507,CCn1cc(CN2CCN(C(=O)c3cccs3)CC2)ccc1=O,332.14272,[M+H]+,20.0,test,CCn1cc(CN2CCN(C(=O)c3cccs3)CC2)ccc1=O +525508,CCn1cc(CN2CCN(C(=O)c3cccs3)CC2)ccc1=O,332.14272,[M+H]+,20.0,test,CCn1cc(CN2CCN(C(=O)c3cccs3)CC2)ccc1=O +525509,CCn1cc(CN2CCN(C(=O)c3cccs3)CC2)ccc1=O,332.14272,[M+H]+,60.0,test,CCn1cc(CN2CCN(C(=O)c3cccs3)CC2)ccc1=O +525510,CCn1cc(CN2CCN(C(=O)c3cccs3)CC2)ccc1=O,332.14272,[M+H]+,15.0,test,CCn1cc(CN2CCN(C(=O)c3cccs3)CC2)ccc1=O +525511,CCn1cc(CN2CCN(C(=O)c3cccs3)CC2)ccc1=O,332.14272,[M+H]+,20.0,test,CCn1cc(CN2CCN(C(=O)c3cccs3)CC2)ccc1=O +525512,Cc1cc(C)nc(OC2CCCN(C(=O)Cc3ccsc3)C2)n1,332.14272,[M+H]+,20.0,test,Cc1cc(C)nc(OC2CCCN(C(=O)Cc3ccsc3)C2)n1 +525513,Cc1cc(C)nc(OC2CCCN(C(=O)Cc3ccsc3)C2)n1,332.14272,[M+H]+,20.0,test,Cc1cc(C)nc(OC2CCCN(C(=O)Cc3ccsc3)C2)n1 +525514,Cc1cc(C)nc(OC2CCCN(C(=O)Cc3ccsc3)C2)n1,332.14272,[M+H]+,60.0,test,Cc1cc(C)nc(OC2CCCN(C(=O)Cc3ccsc3)C2)n1 +525515,Cc1cc(C)nc(OC2CCCN(C(=O)Cc3ccsc3)C2)n1,332.14272,[M+H]+,15.0,test,Cc1cc(C)nc(OC2CCCN(C(=O)Cc3ccsc3)C2)n1 +525516,Cc1cc(C)nc(OC2CCCN(C(=O)Cc3ccsc3)C2)n1,332.14272,[M+H]+,20.0,test,Cc1cc(C)nc(OC2CCCN(C(=O)Cc3ccsc3)C2)n1 +525517,Cc1cc(C)nc(OC2CCCN(C(=O)Cc3ccsc3)C2)n1,332.14272,[M+H]+,60.0,test,Cc1cc(C)nc(OC2CCCN(C(=O)Cc3ccsc3)C2)n1 +525518,Cc1cc(C)nc(OC2CCCN(C(=O)Cc3ccsc3)C2)n1,332.14272,[M+H]+,20.0,test,Cc1cc(C)nc(OC2CCCN(C(=O)Cc3ccsc3)C2)n1 +525519,Cc1cc(C)nc(OC2CCCN(C(=O)Cc3ccsc3)C2)n1,332.14272,[M+H]+,15.0,test,Cc1cc(C)nc(OC2CCCN(C(=O)Cc3ccsc3)C2)n1 +525520,Cc1c(CC(=S)N2CCOCC2)c(=O)n(-c2ccccc2)n1C,332.14272,[M+H]+,20.0,test,Cc1c(CC(=S)N2CCOCC2)c(=O)n(-c2ccccc2)n1C +525521,Cc1c(CC(=S)N2CCOCC2)c(=O)n(-c2ccccc2)n1C,332.14272,[M+H]+,20.0,test,Cc1c(CC(=S)N2CCOCC2)c(=O)n(-c2ccccc2)n1C +525522,Cc1c(CC(=S)N2CCOCC2)c(=O)n(-c2ccccc2)n1C,332.14272,[M+H]+,60.0,test,Cc1c(CC(=S)N2CCOCC2)c(=O)n(-c2ccccc2)n1C +525523,Cc1c(CC(=S)N2CCOCC2)c(=O)n(-c2ccccc2)n1C,332.14272,[M+H]+,30.0,test,Cc1c(CC(=S)N2CCOCC2)c(=O)n(-c2ccccc2)n1C +525524,Cc1c(CC(=S)N2CCOCC2)c(=O)n(-c2ccccc2)n1C,332.14272,[M+H]+,20.0,test,Cc1c(CC(=S)N2CCOCC2)c(=O)n(-c2ccccc2)n1C +525525,Cc1c(CC(=S)N2CCOCC2)c(=O)n(-c2ccccc2)n1C,332.14272,[M+H]+,30.0,test,Cc1c(CC(=S)N2CCOCC2)c(=O)n(-c2ccccc2)n1C +525526,Cc1c(CC(=S)N2CCOCC2)c(=O)n(-c2ccccc2)n1C,332.14272,[M+H]+,60.0,test,Cc1c(CC(=S)N2CCOCC2)c(=O)n(-c2ccccc2)n1C +525527,Cc1c(CC(=S)N2CCOCC2)c(=O)n(-c2ccccc2)n1C,332.14272,[M+H]+,20.0,test,Cc1c(CC(=S)N2CCOCC2)c(=O)n(-c2ccccc2)n1C +525528,Cc1nc(C)c(C(=O)NC2CCC(Oc3ccccn3)CC2)s1,332.14272,[M+H]+,20.0,test,Cc1nc(C)c(C(=O)NC2CCC(Oc3ccccn3)CC2)s1 +525529,Cc1nc(C)c(C(=O)NC2CCC(Oc3ccccn3)CC2)s1,332.14272,[M+H]+,20.0,test,Cc1nc(C)c(C(=O)NC2CCC(Oc3ccccn3)CC2)s1 +525530,Cc1nc(C)c(C(=O)NC2CCC(Oc3ccccn3)CC2)s1,332.14272,[M+H]+,30.0,test,Cc1nc(C)c(C(=O)NC2CCC(Oc3ccccn3)CC2)s1 +525531,Cc1nc(C)c(C(=O)NC2CCC(Oc3ccccn3)CC2)s1,332.14272,[M+H]+,60.0,test,Cc1nc(C)c(C(=O)NC2CCC(Oc3ccccn3)CC2)s1 +525532,Cc1nc(C)c(C(=O)NC2CCC(Oc3ccccn3)CC2)s1,332.14272,[M+H]+,20.0,test,Cc1nc(C)c(C(=O)NC2CCC(Oc3ccccn3)CC2)s1 +525533,Cc1nc(C)c(C(=O)NC2CCC(Oc3ccccn3)CC2)s1,332.14272,[M+H]+,45.0,test,Cc1nc(C)c(C(=O)NC2CCC(Oc3ccccn3)CC2)s1 +525534,Cc1nc(C)c(C(=O)NC2CCC(Oc3ccccn3)CC2)s1,332.14272,[M+H]+,60.0,test,Cc1nc(C)c(C(=O)NC2CCC(Oc3ccccn3)CC2)s1 +525535,Cc1nc(C)c(C(=O)NC2CCC(Oc3ccccn3)CC2)s1,332.14272,[M+H]+,20.0,test,Cc1nc(C)c(C(=O)NC2CCC(Oc3ccccn3)CC2)s1 +525536,CCc1cc(N2CCC(S(=O)(=O)c3ccccc3)CC2)ncn1,332.14272,[M+H]+,20.0,test,CCc1cc(N2CCC(S(=O)(=O)c3ccccc3)CC2)ncn1 +525537,CCc1cc(N2CCC(S(=O)(=O)c3ccccc3)CC2)ncn1,332.14272,[M+H]+,20.0,test,CCc1cc(N2CCC(S(=O)(=O)c3ccccc3)CC2)ncn1 +525538,CCc1cc(N2CCC(S(=O)(=O)c3ccccc3)CC2)ncn1,332.14272,[M+H]+,45.0,test,CCc1cc(N2CCC(S(=O)(=O)c3ccccc3)CC2)ncn1 +525539,CCc1cc(N2CCC(S(=O)(=O)c3ccccc3)CC2)ncn1,332.14272,[M+H]+,60.0,test,CCc1cc(N2CCC(S(=O)(=O)c3ccccc3)CC2)ncn1 +525540,CCc1cc(N2CCC(S(=O)(=O)c3ccccc3)CC2)ncn1,332.14272,[M+H]+,20.0,test,CCc1cc(N2CCC(S(=O)(=O)c3ccccc3)CC2)ncn1 +525541,CCc1cc(N2CCC(S(=O)(=O)c3ccccc3)CC2)ncn1,332.14272,[M+H]+,60.0,test,CCc1cc(N2CCC(S(=O)(=O)c3ccccc3)CC2)ncn1 +525542,CCc1cc(N2CCC(S(=O)(=O)c3ccccc3)CC2)ncn1,332.14272,[M+H]+,45.0,test,CCc1cc(N2CCC(S(=O)(=O)c3ccccc3)CC2)ncn1 +525543,CCc1cc(N2CCC(S(=O)(=O)c3ccccc3)CC2)ncn1,332.14272,[M+H]+,20.0,test,CCc1cc(N2CCC(S(=O)(=O)c3ccccc3)CC2)ncn1 +525544,CCc1cccc2sc(N3CCOC(C(=O)NC4CC4)C3)nc12,332.14272,[M+H]+,20.0,test,CCc1cccc2sc(N3CCOC(C(=O)NC4CC4)C3)nc12 +525545,CCc1cccc2sc(N3CCOC(C(=O)NC4CC4)C3)nc12,332.14272,[M+H]+,20.0,test,CCc1cccc2sc(N3CCOC(C(=O)NC4CC4)C3)nc12 +525546,CCc1cccc2sc(N3CCOC(C(=O)NC4CC4)C3)nc12,332.14272,[M+H]+,45.0,test,CCc1cccc2sc(N3CCOC(C(=O)NC4CC4)C3)nc12 +525547,CCc1cccc2sc(N3CCOC(C(=O)NC4CC4)C3)nc12,332.14272,[M+H]+,60.0,test,CCc1cccc2sc(N3CCOC(C(=O)NC4CC4)C3)nc12 +525548,CCc1cccc2sc(N3CCOC(C(=O)NC4CC4)C3)nc12,332.14272,[M+H]+,20.0,test,CCc1cccc2sc(N3CCOC(C(=O)NC4CC4)C3)nc12 +525549,CCc1cccc2sc(N3CCOC(C(=O)NC4CC4)C3)nc12,332.14272,[M+H]+,45.0,test,CCc1cccc2sc(N3CCOC(C(=O)NC4CC4)C3)nc12 +525550,CCc1cccc2sc(N3CCOC(C(=O)NC4CC4)C3)nc12,332.14272,[M+H]+,60.0,test,CCc1cccc2sc(N3CCOC(C(=O)NC4CC4)C3)nc12 +525551,CCc1cccc2sc(N3CCOC(C(=O)NC4CC4)C3)nc12,332.14272,[M+H]+,20.0,test,CCc1cccc2sc(N3CCOC(C(=O)NC4CC4)C3)nc12 +525552,Cc1ccc(C)c(S(=O)(=O)N2CCn3nc4c(c3C2)CCC4)c1,332.14272,[M+H]+,20.0,test,Cc1ccc(C)c(S(=O)(=O)N2CCn3nc4c(c3C2)CCC4)c1 +525553,Cc1ccc(C)c(S(=O)(=O)N2CCn3nc4c(c3C2)CCC4)c1,332.14272,[M+H]+,20.0,test,Cc1ccc(C)c(S(=O)(=O)N2CCn3nc4c(c3C2)CCC4)c1 +525554,Cc1ccc(C)c(S(=O)(=O)N2CCn3nc4c(c3C2)CCC4)c1,332.14272,[M+H]+,45.0,test,Cc1ccc(C)c(S(=O)(=O)N2CCn3nc4c(c3C2)CCC4)c1 +525555,Cc1ccc(C)c(S(=O)(=O)N2CCn3nc4c(c3C2)CCC4)c1,332.14272,[M+H]+,60.0,test,Cc1ccc(C)c(S(=O)(=O)N2CCn3nc4c(c3C2)CCC4)c1 +525556,Cc1ccc(C)c(S(=O)(=O)N2CCn3nc4c(c3C2)CCC4)c1,332.14272,[M+H]+,20.0,test,Cc1ccc(C)c(S(=O)(=O)N2CCn3nc4c(c3C2)CCC4)c1 +525557,Cc1ccc(C)c(S(=O)(=O)N2CCn3nc4c(c3C2)CCC4)c1,332.14272,[M+H]+,60.0,test,Cc1ccc(C)c(S(=O)(=O)N2CCn3nc4c(c3C2)CCC4)c1 +525558,Cc1ccc(C)c(S(=O)(=O)N2CCn3nc4c(c3C2)CCC4)c1,332.14272,[M+H]+,45.0,test,Cc1ccc(C)c(S(=O)(=O)N2CCn3nc4c(c3C2)CCC4)c1 +525559,Cc1ccc(C)c(S(=O)(=O)N2CCn3nc4c(c3C2)CCC4)c1,332.14272,[M+H]+,20.0,test,Cc1ccc(C)c(S(=O)(=O)N2CCn3nc4c(c3C2)CCC4)c1 +525560,Cc1cc(OC2CCN(C(=O)Cc3ccsc3)CC2)nc(C)n1,332.14272,[M+H]+,20.0,test,Cc1cc(OC2CCN(C(=O)Cc3ccsc3)CC2)nc(C)n1 +525561,Cc1cc(OC2CCN(C(=O)Cc3ccsc3)CC2)nc(C)n1,332.14272,[M+H]+,20.0,test,Cc1cc(OC2CCN(C(=O)Cc3ccsc3)CC2)nc(C)n1 +525562,Cc1cc(OC2CCN(C(=O)Cc3ccsc3)CC2)nc(C)n1,332.14272,[M+H]+,60.0,test,Cc1cc(OC2CCN(C(=O)Cc3ccsc3)CC2)nc(C)n1 +525563,Cc1cc(OC2CCN(C(=O)Cc3ccsc3)CC2)nc(C)n1,332.14272,[M+H]+,15.0,test,Cc1cc(OC2CCN(C(=O)Cc3ccsc3)CC2)nc(C)n1 +525564,Cc1cc(OC2CCN(C(=O)Cc3ccsc3)CC2)nc(C)n1,332.14272,[M+H]+,20.0,test,Cc1cc(OC2CCN(C(=O)Cc3ccsc3)CC2)nc(C)n1 +525565,Cc1cc(OC2CCN(C(=O)Cc3ccsc3)CC2)nc(C)n1,332.14272,[M+H]+,20.0,test,Cc1cc(OC2CCN(C(=O)Cc3ccsc3)CC2)nc(C)n1 +525566,Cc1cc(OC2CCN(C(=O)Cc3ccsc3)CC2)nc(C)n1,332.14272,[M+H]+,15.0,test,Cc1cc(OC2CCN(C(=O)Cc3ccsc3)CC2)nc(C)n1 +525567,Cc1cc(OC2CCN(C(=O)Cc3ccsc3)CC2)nc(C)n1,332.14272,[M+H]+,60.0,test,Cc1cc(OC2CCN(C(=O)Cc3ccsc3)CC2)nc(C)n1 +525568,CCOC(=O)C1CCc2sc3ncnc(NC4CCCC4)c3c21,332.14272,[M+H]+,20.0,test,CCOC(=O)C1CCc2sc3ncnc(NC4CCCC4)c3c21 +525569,CCOC(=O)C1CCc2sc3ncnc(NC4CCCC4)c3c21,332.14272,[M+H]+,20.0,test,CCOC(=O)C1CCc2sc3ncnc(NC4CCCC4)c3c21 +525570,CCOC(=O)C1CCc2sc3ncnc(NC4CCCC4)c3c21,332.14272,[M+H]+,45.0,test,CCOC(=O)C1CCc2sc3ncnc(NC4CCCC4)c3c21 +525571,CCOC(=O)C1CCc2sc3ncnc(NC4CCCC4)c3c21,332.14272,[M+H]+,60.0,test,CCOC(=O)C1CCc2sc3ncnc(NC4CCCC4)c3c21 +525572,CCOC(=O)C1CCc2sc3ncnc(NC4CCCC4)c3c21,332.14272,[M+H]+,20.0,test,CCOC(=O)C1CCc2sc3ncnc(NC4CCCC4)c3c21 +525573,CCOC(=O)C1CCc2sc3ncnc(NC4CCCC4)c3c21,332.14272,[M+H]+,45.0,test,CCOC(=O)C1CCc2sc3ncnc(NC4CCCC4)c3c21 +525574,CCOC(=O)C1CCc2sc3ncnc(NC4CCCC4)c3c21,332.14272,[M+H]+,60.0,test,CCOC(=O)C1CCc2sc3ncnc(NC4CCCC4)c3c21 +525575,CCOC(=O)C1CCc2sc3ncnc(NC4CCCC4)c3c21,332.14272,[M+H]+,20.0,test,CCOC(=O)C1CCc2sc3ncnc(NC4CCCC4)c3c21 +525576,CCCCN1CN(c2ccc(C)cc2)c2ncccc2S1(=O)=O,332.14272,[M+H]+,20.0,test,CCCCN1CN(c2ccc(C)cc2)c2ncccc2S1(=O)=O +525577,CCCCN1CN(c2ccc(C)cc2)c2ncccc2S1(=O)=O,332.14272,[M+H]+,20.0,test,CCCCN1CN(c2ccc(C)cc2)c2ncccc2S1(=O)=O +525578,CCCCN1CN(c2ccc(C)cc2)c2ncccc2S1(=O)=O,332.14272,[M+H]+,60.0,test,CCCCN1CN(c2ccc(C)cc2)c2ncccc2S1(=O)=O +525579,CCCCN1CN(c2ccc(C)cc2)c2ncccc2S1(=O)=O,332.14272,[M+H]+,30.0,test,CCCCN1CN(c2ccc(C)cc2)c2ncccc2S1(=O)=O +525580,CCCCN1CN(c2ccc(C)cc2)c2ncccc2S1(=O)=O,332.14272,[M+H]+,20.0,test,CCCCN1CN(c2ccc(C)cc2)c2ncccc2S1(=O)=O +525581,CCCCN1CN(c2ccc(C)cc2)c2ncccc2S1(=O)=O,332.14272,[M+H]+,60.0,test,CCCCN1CN(c2ccc(C)cc2)c2ncccc2S1(=O)=O +525582,CCCCN1CN(c2ccc(C)cc2)c2ncccc2S1(=O)=O,332.14272,[M+H]+,30.0,test,CCCCN1CN(c2ccc(C)cc2)c2ncccc2S1(=O)=O +525583,CCCCN1CN(c2ccc(C)cc2)c2ncccc2S1(=O)=O,332.14272,[M+H]+,20.0,test,CCCCN1CN(c2ccc(C)cc2)c2ncccc2S1(=O)=O +525584,CCN(CC)CC(=O)N1N=C(c2cccs2)CC1c1ccco1,332.14272,[M+H]+,20.0,test,CCN(CC)CC(=O)N1N=C(c2cccs2)CC1c1ccco1 +525585,CCN(CC)CC(=O)N1N=C(c2cccs2)CC1c1ccco1,332.14272,[M+H]+,20.0,test,CCN(CC)CC(=O)N1N=C(c2cccs2)CC1c1ccco1 +525586,CCN(CC)CC(=O)N1N=C(c2cccs2)CC1c1ccco1,332.14272,[M+H]+,60.0,test,CCN(CC)CC(=O)N1N=C(c2cccs2)CC1c1ccco1 +525587,CCN(CC)CC(=O)N1N=C(c2cccs2)CC1c1ccco1,332.14272,[M+H]+,30.0,test,CCN(CC)CC(=O)N1N=C(c2cccs2)CC1c1ccco1 +525588,CCN(CC)CC(=O)N1N=C(c2cccs2)CC1c1ccco1,332.14272,[M+H]+,20.0,test,CCN(CC)CC(=O)N1N=C(c2cccs2)CC1c1ccco1 +525589,Cc1cc(C)c(C)c(S(=O)(=O)N2CCc3ncncc3C2)c1C,332.14272,[M+H]+,20.0,test,Cc1cc(C)c(C)c(S(=O)(=O)N2CCc3ncncc3C2)c1C +525590,Cc1cc(C)c(C)c(S(=O)(=O)N2CCc3ncncc3C2)c1C,332.14272,[M+H]+,20.0,test,Cc1cc(C)c(C)c(S(=O)(=O)N2CCc3ncncc3C2)c1C +525591,Cc1cc(C)c(C)c(S(=O)(=O)N2CCc3ncncc3C2)c1C,332.14272,[M+H]+,60.0,test,Cc1cc(C)c(C)c(S(=O)(=O)N2CCc3ncncc3C2)c1C +525592,Cc1cc(C)c(C)c(S(=O)(=O)N2CCc3ncncc3C2)c1C,332.14272,[M+H]+,15.0,test,Cc1cc(C)c(C)c(S(=O)(=O)N2CCc3ncncc3C2)c1C +525593,Cc1cc(C)c(C)c(S(=O)(=O)N2CCc3ncncc3C2)c1C,332.14272,[M+H]+,20.0,test,Cc1cc(C)c(C)c(S(=O)(=O)N2CCc3ncncc3C2)c1C +525594,Cc1cc(C)c(C)c(S(=O)(=O)N2CCc3ncncc3C2)c1C,332.14272,[M+H]+,45.0,test,Cc1cc(C)c(C)c(S(=O)(=O)N2CCc3ncncc3C2)c1C +525595,Cc1cc(C)c(C)c(S(=O)(=O)N2CCc3ncncc3C2)c1C,332.14272,[M+H]+,60.0,test,Cc1cc(C)c(C)c(S(=O)(=O)N2CCc3ncncc3C2)c1C +525596,Cc1cc(C)c(C)c(S(=O)(=O)N2CCc3ncncc3C2)c1C,332.14272,[M+H]+,20.0,test,Cc1cc(C)c(C)c(S(=O)(=O)N2CCc3ncncc3C2)c1C +525597,CC[C@@H](C)[C@H](NC(=O)[C@H](C)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O,346.14085,[M-H]-,20.0,test,CC[C@@H](C)[C@H](NC(=O)[C@H](C)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O +525598,CC[C@@H](C)[C@H](NC(=O)[C@H](C)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O,346.14085,[M-H]-,20.0,test,CC[C@@H](C)[C@H](NC(=O)[C@H](C)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O +525599,CC[C@@H](C)[C@H](NC(=O)[C@H](C)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O,346.14085,[M-H]-,60.0,test,CC[C@@H](C)[C@H](NC(=O)[C@H](C)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O +525600,CC[C@@H](C)[C@H](NC(=O)[C@H](C)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O,346.14085,[M-H]-,30.0,test,CC[C@@H](C)[C@H](NC(=O)[C@H](C)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O +525601,CC[C@@H](C)[C@H](NC(=O)[C@H](C)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O,346.14085,[M-H]-,20.0,test,CC[C@@H](C)[C@H](NC(=O)[C@H](C)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O +525602,CC[C@@H](C)[C@H](NC(=O)[C@H](C)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O,348.1554,[M+H]+,20.0,test,CC[C@@H](C)[C@H](NC(=O)[C@H](C)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O +525603,CC[C@@H](C)[C@H](NC(=O)[C@H](C)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O,348.1554,[M+H]+,20.0,test,CC[C@@H](C)[C@H](NC(=O)[C@H](C)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O +525604,CC[C@@H](C)[C@H](NC(=O)[C@H](C)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O,348.1554,[M+H]+,60.0,test,CC[C@@H](C)[C@H](NC(=O)[C@H](C)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O +525605,CC[C@@H](C)[C@H](NC(=O)[C@H](C)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O,348.1554,[M+H]+,15.0,test,CC[C@@H](C)[C@H](NC(=O)[C@H](C)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O +525606,CC[C@@H](C)[C@H](NC(=O)[C@H](C)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O,348.1554,[M+H]+,20.0,test,CC[C@@H](C)[C@H](NC(=O)[C@H](C)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O +525607,COc1cc(C(=O)NCc2nc(=O)c(C)c(C)[nH]2)cc(OC)c1OC,346.14085,[M-H]-,20.0,test,COc1cc(C(=O)NCc2nc(=O)c(C)c(C)[nH]2)cc(OC)c1OC +525608,COc1cc(C(=O)NCc2nc(=O)c(C)c(C)[nH]2)cc(OC)c1OC,346.14085,[M-H]-,20.0,test,COc1cc(C(=O)NCc2nc(=O)c(C)c(C)[nH]2)cc(OC)c1OC +525609,COc1cc(C(=O)NCc2nc(=O)c(C)c(C)[nH]2)cc(OC)c1OC,346.14085,[M-H]-,45.0,test,COc1cc(C(=O)NCc2nc(=O)c(C)c(C)[nH]2)cc(OC)c1OC +525610,COc1cc(C(=O)NCc2nc(=O)c(C)c(C)[nH]2)cc(OC)c1OC,346.14085,[M-H]-,60.0,test,COc1cc(C(=O)NCc2nc(=O)c(C)c(C)[nH]2)cc(OC)c1OC +525611,COc1cc(C(=O)NCc2nc(=O)c(C)c(C)[nH]2)cc(OC)c1OC,346.14085,[M-H]-,20.0,test,COc1cc(C(=O)NCc2nc(=O)c(C)c(C)[nH]2)cc(OC)c1OC +525612,COc1cc(C(=O)NCc2nc(=O)c(C)c(C)[nH]2)cc(OC)c1OC,346.14085,[M-H]-,45.0,test,COc1cc(C(=O)NCc2nc(=O)c(C)c(C)[nH]2)cc(OC)c1OC +525613,COc1cc(C(=O)NCc2nc(=O)c(C)c(C)[nH]2)cc(OC)c1OC,346.14085,[M-H]-,60.0,test,COc1cc(C(=O)NCc2nc(=O)c(C)c(C)[nH]2)cc(OC)c1OC +525614,COc1cc(C(=O)NCc2nc(=O)c(C)c(C)[nH]2)cc(OC)c1OC,346.14085,[M-H]-,20.0,test,COc1cc(C(=O)NCc2nc(=O)c(C)c(C)[nH]2)cc(OC)c1OC +525615,CCOC(=O)c1cc(C(=O)NCc2cc(OC)cc(OC)c2)nn1C,348.1554,[M+H]+,20.0,test,CCOC(=O)c1cc(C(=O)NCc2cc(OC)cc(OC)c2)nn1C +525616,CCOC(=O)c1cc(C(=O)NCc2cc(OC)cc(OC)c2)nn1C,348.1554,[M+H]+,20.0,test,CCOC(=O)c1cc(C(=O)NCc2cc(OC)cc(OC)c2)nn1C +525617,CCOC(=O)c1cc(C(=O)NCc2cc(OC)cc(OC)c2)nn1C,348.1554,[M+H]+,60.0,test,CCOC(=O)c1cc(C(=O)NCc2cc(OC)cc(OC)c2)nn1C +525618,CCOC(=O)c1cc(C(=O)NCc2cc(OC)cc(OC)c2)nn1C,348.1554,[M+H]+,15.0,test,CCOC(=O)c1cc(C(=O)NCc2cc(OC)cc(OC)c2)nn1C +525619,CCOC(=O)c1cc(C(=O)NCc2cc(OC)cc(OC)c2)nn1C,348.1554,[M+H]+,20.0,test,CCOC(=O)c1cc(C(=O)NCc2cc(OC)cc(OC)c2)nn1C +525620,CCOC(=O)c1cc(C(=O)NCc2cc(OC)cc(OC)c2)nn1C,348.1554,[M+H]+,20.0,test,CCOC(=O)c1cc(C(=O)NCc2cc(OC)cc(OC)c2)nn1C +525621,CCOC(=O)c1cc(C(=O)NCc2cc(OC)cc(OC)c2)nn1C,348.1554,[M+H]+,60.0,test,CCOC(=O)c1cc(C(=O)NCc2cc(OC)cc(OC)c2)nn1C +525622,CCOC(=O)c1cc(C(=O)NCc2cc(OC)cc(OC)c2)nn1C,348.1554,[M+H]+,15.0,test,CCOC(=O)c1cc(C(=O)NCc2cc(OC)cc(OC)c2)nn1C +525623,COc1cc(C(=O)NCc2nc(=O)c(C)c(C)[nH]2)cc(OC)c1OC,348.1554,[M+H]+,20.0,test,COc1cc(C(=O)NCc2nc(=O)c(C)c(C)[nH]2)cc(OC)c1OC +525624,COc1cc(C(=O)NCc2nc(=O)c(C)c(C)[nH]2)cc(OC)c1OC,348.1554,[M+H]+,20.0,test,COc1cc(C(=O)NCc2nc(=O)c(C)c(C)[nH]2)cc(OC)c1OC +525625,COc1cc(C(=O)NCc2nc(=O)c(C)c(C)[nH]2)cc(OC)c1OC,348.1554,[M+H]+,60.0,test,COc1cc(C(=O)NCc2nc(=O)c(C)c(C)[nH]2)cc(OC)c1OC +525626,COc1cc(C(=O)NCc2nc(=O)c(C)c(C)[nH]2)cc(OC)c1OC,348.1554,[M+H]+,30.0,test,COc1cc(C(=O)NCc2nc(=O)c(C)c(C)[nH]2)cc(OC)c1OC +525627,COc1cc(C(=O)NCc2nc(=O)c(C)c(C)[nH]2)cc(OC)c1OC,348.1554,[M+H]+,20.0,test,COc1cc(C(=O)NCc2nc(=O)c(C)c(C)[nH]2)cc(OC)c1OC +525628,COc1cc(C(=O)NCc2nc(=O)c(C)c(C)[nH]2)cc(OC)c1OC,348.1554,[M+H]+,30.0,test,COc1cc(C(=O)NCc2nc(=O)c(C)c(C)[nH]2)cc(OC)c1OC +525629,COc1cc(C(=O)NCc2nc(=O)c(C)c(C)[nH]2)cc(OC)c1OC,348.1554,[M+H]+,60.0,test,COc1cc(C(=O)NCc2nc(=O)c(C)c(C)[nH]2)cc(OC)c1OC +525630,COc1cc(C(=O)NCc2nc(=O)c(C)c(C)[nH]2)cc(OC)c1OC,348.1554,[M+H]+,20.0,test,COc1cc(C(=O)NCc2nc(=O)c(C)c(C)[nH]2)cc(OC)c1OC +525631,Cc1cc(NS(=O)(=O)c2cccc(C(=O)N3CCOCC(C)C3)c2)no1,378.11292,[M-H]-,20.0,test,Cc1cc(NS(=O)(=O)c2cccc(C(=O)N3CCOCC(C)C3)c2)no1 +525632,Cc1cc(NS(=O)(=O)c2cccc(C(=O)N3CCOCC(C)C3)c2)no1,378.11292,[M-H]-,20.0,test,Cc1cc(NS(=O)(=O)c2cccc(C(=O)N3CCOCC(C)C3)c2)no1 +525633,Cc1cc(NS(=O)(=O)c2cccc(C(=O)N3CCOCC(C)C3)c2)no1,378.11292,[M-H]-,60.0,test,Cc1cc(NS(=O)(=O)c2cccc(C(=O)N3CCOCC(C)C3)c2)no1 +525634,Cc1cc(NS(=O)(=O)c2cccc(C(=O)N3CCOCC(C)C3)c2)no1,378.11292,[M-H]-,30.0,test,Cc1cc(NS(=O)(=O)c2cccc(C(=O)N3CCOCC(C)C3)c2)no1 +525635,Cc1cc(NS(=O)(=O)c2cccc(C(=O)N3CCOCC(C)C3)c2)no1,378.11292,[M-H]-,20.0,test,Cc1cc(NS(=O)(=O)c2cccc(C(=O)N3CCOCC(C)C3)c2)no1 +525636,Cc1cc(NS(=O)(=O)c2cccc(C(=O)N3CCOCC(C)C3)c2)no1,378.11292,[M-H]-,60.0,test,Cc1cc(NS(=O)(=O)c2cccc(C(=O)N3CCOCC(C)C3)c2)no1 +525637,Cc1cc(NS(=O)(=O)c2cccc(C(=O)N3CCOCC(C)C3)c2)no1,378.11292,[M-H]-,30.0,test,Cc1cc(NS(=O)(=O)c2cccc(C(=O)N3CCOCC(C)C3)c2)no1 +525638,Cc1cc(NS(=O)(=O)c2cccc(C(=O)N3CCOCC(C)C3)c2)no1,378.11292,[M-H]-,20.0,test,Cc1cc(NS(=O)(=O)c2cccc(C(=O)N3CCOCC(C)C3)c2)no1 +525639,Cc1cc(NS(=O)(=O)c2cccc(C(=O)N3CCOCC(C)C3)c2)no1,380.12747,[M+H]+,20.0,test,Cc1cc(NS(=O)(=O)c2cccc(C(=O)N3CCOCC(C)C3)c2)no1 +525640,Cc1cc(NS(=O)(=O)c2cccc(C(=O)N3CCOCC(C)C3)c2)no1,380.12747,[M+H]+,20.0,test,Cc1cc(NS(=O)(=O)c2cccc(C(=O)N3CCOCC(C)C3)c2)no1 +525641,Cc1cc(NS(=O)(=O)c2cccc(C(=O)N3CCOCC(C)C3)c2)no1,380.12747,[M+H]+,60.0,test,Cc1cc(NS(=O)(=O)c2cccc(C(=O)N3CCOCC(C)C3)c2)no1 +525642,Cc1cc(NS(=O)(=O)c2cccc(C(=O)N3CCOCC(C)C3)c2)no1,380.12747,[M+H]+,30.0,test,Cc1cc(NS(=O)(=O)c2cccc(C(=O)N3CCOCC(C)C3)c2)no1 +525643,Cc1cc(NS(=O)(=O)c2cccc(C(=O)N3CCOCC(C)C3)c2)no1,380.12747,[M+H]+,20.0,test,Cc1cc(NS(=O)(=O)c2cccc(C(=O)N3CCOCC(C)C3)c2)no1 +525644,Cc1cc(NS(=O)(=O)c2cccc(C(=O)N3CCOCC(C)C3)c2)no1,380.12747,[M+H]+,60.0,test,Cc1cc(NS(=O)(=O)c2cccc(C(=O)N3CCOCC(C)C3)c2)no1 +525645,Cc1cc(NS(=O)(=O)c2cccc(C(=O)N3CCOCC(C)C3)c2)no1,380.12747,[M+H]+,30.0,test,Cc1cc(NS(=O)(=O)c2cccc(C(=O)N3CCOCC(C)C3)c2)no1 +525646,Cc1cc(NS(=O)(=O)c2cccc(C(=O)N3CCOCC(C)C3)c2)no1,380.12747,[M+H]+,20.0,test,Cc1cc(NS(=O)(=O)c2cccc(C(=O)N3CCOCC(C)C3)c2)no1 +525647,COc1ccccc1OCCNS(=O)(=O)c1cn2CCCNC(=O)c2c1,378.11292,[M-H]-,20.0,test,COc1ccccc1OCCNS(=O)(=O)c1cc2n(c1)CCCNC2=O +525648,COc1ccccc1OCCNS(=O)(=O)c1cn2CCCNC(=O)c2c1,378.11292,[M-H]-,20.0,test,COc1ccccc1OCCNS(=O)(=O)c1cc2n(c1)CCCNC2=O +525649,COc1ccccc1OCCNS(=O)(=O)c1cn2CCCNC(=O)c2c1,378.11292,[M-H]-,60.0,test,COc1ccccc1OCCNS(=O)(=O)c1cc2n(c1)CCCNC2=O +525650,COc1ccccc1OCCNS(=O)(=O)c1cn2CCCNC(=O)c2c1,378.11292,[M-H]-,15.0,test,COc1ccccc1OCCNS(=O)(=O)c1cc2n(c1)CCCNC2=O +525651,COc1ccccc1OCCNS(=O)(=O)c1cn2CCCNC(=O)c2c1,378.11292,[M-H]-,20.0,test,COc1ccccc1OCCNS(=O)(=O)c1cc2n(c1)CCCNC2=O +525652,COc1ccccc1OCCNS(=O)(=O)c1cn2CCCNC(=O)c2c1,424.11839,[M+FA]-,20.0,test,COc1ccccc1OCCNS(=O)(=O)c1cc2n(c1)CCCNC2=O +525653,COc1ccccc1OCCNS(=O)(=O)c1cn2CCCNC(=O)c2c1,424.11839,[M+FA]-,20.0,test,COc1ccccc1OCCNS(=O)(=O)c1cc2n(c1)CCCNC2=O +525654,COc1ccccc1OCCNS(=O)(=O)c1cn2CCCNC(=O)c2c1,424.11839,[M+FA]-,60.0,test,COc1ccccc1OCCNS(=O)(=O)c1cc2n(c1)CCCNC2=O +525655,COc1ccccc1OCCNS(=O)(=O)c1cn2CCCNC(=O)c2c1,424.11839,[M+FA]-,15.0,test,COc1ccccc1OCCNS(=O)(=O)c1cc2n(c1)CCCNC2=O +525656,COc1ccccc1OCCNS(=O)(=O)c1cn2CCCNC(=O)c2c1,424.11839,[M+FA]-,20.0,test,COc1ccccc1OCCNS(=O)(=O)c1cc2n(c1)CCCNC2=O +525657,COc1ccccc1OCCNS(=O)(=O)c1cn2CCCNC(=O)c2c1,380.12747,[M+H]+,20.0,test,COc1ccccc1OCCNS(=O)(=O)c1cc2n(c1)CCCNC2=O +525658,COc1ccccc1OCCNS(=O)(=O)c1cn2CCCNC(=O)c2c1,380.12747,[M+H]+,20.0,test,COc1ccccc1OCCNS(=O)(=O)c1cc2n(c1)CCCNC2=O +525659,COc1ccccc1OCCNS(=O)(=O)c1cn2CCCNC(=O)c2c1,380.12747,[M+H]+,60.0,test,COc1ccccc1OCCNS(=O)(=O)c1cc2n(c1)CCCNC2=O +525660,COc1ccccc1OCCNS(=O)(=O)c1cn2CCCNC(=O)c2c1,380.12747,[M+H]+,30.0,test,COc1ccccc1OCCNS(=O)(=O)c1cc2n(c1)CCCNC2=O +525661,COc1ccccc1OCCNS(=O)(=O)c1cn2CCCNC(=O)c2c1,380.12747,[M+H]+,20.0,test,COc1ccccc1OCCNS(=O)(=O)c1cc2n(c1)CCCNC2=O +525662,CSCC[C@H](NC(=O)CCCn1c(=O)[nH]c2ccccc2c1=O)C(=O)O,378.11292,[M-H]-,20.0,test,CSCC[C@H](NC(=O)CCCn1c(=O)[nH]c2ccccc2c1=O)C(=O)O +525663,CSCC[C@H](NC(=O)CCCn1c(=O)[nH]c2ccccc2c1=O)C(=O)O,378.11292,[M-H]-,20.0,test,CSCC[C@H](NC(=O)CCCn1c(=O)[nH]c2ccccc2c1=O)C(=O)O +525664,CSCC[C@H](NC(=O)CCCn1c(=O)[nH]c2ccccc2c1=O)C(=O)O,378.11292,[M-H]-,60.0,test,CSCC[C@H](NC(=O)CCCn1c(=O)[nH]c2ccccc2c1=O)C(=O)O +525665,CSCC[C@H](NC(=O)CCCn1c(=O)[nH]c2ccccc2c1=O)C(=O)O,378.11292,[M-H]-,30.0,test,CSCC[C@H](NC(=O)CCCn1c(=O)[nH]c2ccccc2c1=O)C(=O)O +525666,CSCC[C@H](NC(=O)CCCn1c(=O)[nH]c2ccccc2c1=O)C(=O)O,378.11292,[M-H]-,20.0,test,CSCC[C@H](NC(=O)CCCn1c(=O)[nH]c2ccccc2c1=O)C(=O)O +525667,CSCC[C@H](NC(=O)CCCn1c(=O)[nH]c2ccccc2c1=O)C(=O)O,378.11292,[M-H]-,60.0,test,CSCC[C@H](NC(=O)CCCn1c(=O)[nH]c2ccccc2c1=O)C(=O)O +525668,CSCC[C@H](NC(=O)CCCn1c(=O)[nH]c2ccccc2c1=O)C(=O)O,378.11292,[M-H]-,30.0,test,CSCC[C@H](NC(=O)CCCn1c(=O)[nH]c2ccccc2c1=O)C(=O)O +525669,CSCC[C@H](NC(=O)CCCn1c(=O)[nH]c2ccccc2c1=O)C(=O)O,378.11292,[M-H]-,20.0,test,CSCC[C@H](NC(=O)CCCn1c(=O)[nH]c2ccccc2c1=O)C(=O)O +525670,CSCC[C@H](NC(=O)CCCn1c(=O)[nH]c2ccccc2c1=O)C(=O)O,380.12747,[M+H]+,20.0,test,CSCC[C@H](NC(=O)CCCn1c(=O)[nH]c2ccccc2c1=O)C(=O)O +525671,CSCC[C@H](NC(=O)CCCn1c(=O)[nH]c2ccccc2c1=O)C(=O)O,380.12747,[M+H]+,20.0,test,CSCC[C@H](NC(=O)CCCn1c(=O)[nH]c2ccccc2c1=O)C(=O)O +525672,CSCC[C@H](NC(=O)CCCn1c(=O)[nH]c2ccccc2c1=O)C(=O)O,380.12747,[M+H]+,60.0,test,CSCC[C@H](NC(=O)CCCn1c(=O)[nH]c2ccccc2c1=O)C(=O)O +525673,CSCC[C@H](NC(=O)CCCn1c(=O)[nH]c2ccccc2c1=O)C(=O)O,380.12747,[M+H]+,30.0,test,CSCC[C@H](NC(=O)CCCn1c(=O)[nH]c2ccccc2c1=O)C(=O)O +525674,CSCC[C@H](NC(=O)CCCn1c(=O)[nH]c2ccccc2c1=O)C(=O)O,380.12747,[M+H]+,20.0,test,CSCC[C@H](NC(=O)CCCn1c(=O)[nH]c2ccccc2c1=O)C(=O)O +525675,COC(=O)CN1N=C(C(=O)N2CCCCCC2)S(=O)(=O)c2ccccc21,380.12747,[M+H]+,20.0,test,COC(=O)CN1N=C(C(=O)N2CCCCCC2)S(=O)(=O)c2ccccc21 +525676,COC(=O)CN1N=C(C(=O)N2CCCCCC2)S(=O)(=O)c2ccccc21,380.12747,[M+H]+,20.0,test,COC(=O)CN1N=C(C(=O)N2CCCCCC2)S(=O)(=O)c2ccccc21 +525677,COC(=O)CN1N=C(C(=O)N2CCCCCC2)S(=O)(=O)c2ccccc21,380.12747,[M+H]+,60.0,test,COC(=O)CN1N=C(C(=O)N2CCCCCC2)S(=O)(=O)c2ccccc21 +525678,COC(=O)CN1N=C(C(=O)N2CCCCCC2)S(=O)(=O)c2ccccc21,380.12747,[M+H]+,30.0,test,COC(=O)CN1N=C(C(=O)N2CCCCCC2)S(=O)(=O)c2ccccc21 +525679,COC(=O)CN1N=C(C(=O)N2CCCCCC2)S(=O)(=O)c2ccccc21,380.12747,[M+H]+,20.0,test,COC(=O)CN1N=C(C(=O)N2CCCCCC2)S(=O)(=O)c2ccccc21 +525680,COC(=O)CN1N=C(C(=O)N2CCCCCC2)S(=O)(=O)c2ccccc21,380.12747,[M+H]+,30.0,test,COC(=O)CN1N=C(C(=O)N2CCCCCC2)S(=O)(=O)c2ccccc21 +525681,COC(=O)CN1N=C(C(=O)N2CCCCCC2)S(=O)(=O)c2ccccc21,380.12747,[M+H]+,20.0,test,COC(=O)CN1N=C(C(=O)N2CCCCCC2)S(=O)(=O)c2ccccc21 +525682,COC(=O)CN1N=C(C(=O)N2CCCCCC2)S(=O)(=O)c2ccccc21,380.12747,[M+H]+,60.0,test,COC(=O)CN1N=C(C(=O)N2CCCCCC2)S(=O)(=O)c2ccccc21 +525683,Cc1noc(C2CCN(C(=O)c3ccc(CNC(N)=O)cc3)CC2)n1,378.13384,[M+Cl]-,20.0,test,Cc1noc(C2CCN(C(=O)c3ccc(CNC(N)=O)cc3)CC2)n1 +525684,Cc1noc(C2CCN(C(=O)c3ccc(CNC(N)=O)cc3)CC2)n1,388.16264,[M+FA]-,20.0,test,Cc1noc(C2CCN(C(=O)c3ccc(CNC(N)=O)cc3)CC2)n1 +525685,Cc1noc(C2CCN(C(=O)c3ccc(CNC(N)=O)cc3)CC2)n1,388.16264,[M+FA]-,20.0,test,Cc1noc(C2CCN(C(=O)c3ccc(CNC(N)=O)cc3)CC2)n1 +525686,Cc1noc(C2CCN(C(=O)c3ccc(CNC(N)=O)cc3)CC2)n1,388.16264,[M+FA]-,60.0,test,Cc1noc(C2CCN(C(=O)c3ccc(CNC(N)=O)cc3)CC2)n1 +525687,Cc1noc(C2CCN(C(=O)c3ccc(CNC(N)=O)cc3)CC2)n1,388.16264,[M+FA]-,15.0,test,Cc1noc(C2CCN(C(=O)c3ccc(CNC(N)=O)cc3)CC2)n1 +525688,Cc1noc(C2CCN(C(=O)c3ccc(CNC(N)=O)cc3)CC2)n1,388.16264,[M+FA]-,20.0,test,Cc1noc(C2CCN(C(=O)c3ccc(CNC(N)=O)cc3)CC2)n1 +525689,Cc1noc(C2CCN(C(=O)c3ccc(CNC(N)=O)cc3)CC2)n1,388.16264,[M+FA]-,60.0,test,Cc1noc(C2CCN(C(=O)c3ccc(CNC(N)=O)cc3)CC2)n1 +525690,Cc1noc(C2CCN(C(=O)c3ccc(CNC(N)=O)cc3)CC2)n1,388.16264,[M+FA]-,15.0,test,Cc1noc(C2CCN(C(=O)c3ccc(CNC(N)=O)cc3)CC2)n1 +525691,Cc1noc(C2CCN(C(=O)c3ccc(CNC(N)=O)cc3)CC2)n1,388.16264,[M+FA]-,20.0,test,Cc1noc(C2CCN(C(=O)c3ccc(CNC(N)=O)cc3)CC2)n1 +525692,Cc1nnc2CN(C(=O)Cc3cc(O)ccc3)C(C(=O)N(C)C)Cn12,342.15716,[M-H]-,20.0,test,Cc1nnc2n1CC(C(=O)N(C)C)N(C(=O)Cc1cccc(O)c1)C2 +525693,Cc1nnc2CN(C(=O)Cc3cc(O)ccc3)C(C(=O)N(C)C)Cn12,342.15716,[M-H]-,20.0,test,Cc1nnc2n1CC(C(=O)N(C)C)N(C(=O)Cc1cccc(O)c1)C2 +525694,Cc1nnc2CN(C(=O)Cc3cc(O)ccc3)C(C(=O)N(C)C)Cn12,342.15716,[M-H]-,60.0,test,Cc1nnc2n1CC(C(=O)N(C)C)N(C(=O)Cc1cccc(O)c1)C2 +525695,Cc1nnc2CN(C(=O)Cc3cc(O)ccc3)C(C(=O)N(C)C)Cn12,342.15716,[M-H]-,30.0,test,Cc1nnc2n1CC(C(=O)N(C)C)N(C(=O)Cc1cccc(O)c1)C2 +525696,Cc1nnc2CN(C(=O)Cc3cc(O)ccc3)C(C(=O)N(C)C)Cn12,342.15716,[M-H]-,20.0,test,Cc1nnc2n1CC(C(=O)N(C)C)N(C(=O)Cc1cccc(O)c1)C2 +525697,Cc1nnc2CN(C(=O)Cc3cc(O)ccc3)C(C(=O)N(C)C)Cn12,388.16264,[M+FA]-,20.0,test,Cc1nnc2n1CC(C(=O)N(C)C)N(C(=O)Cc1cccc(O)c1)C2 +525698,Cc1nnc2CN(C(=O)Cc3cc(O)ccc3)C(C(=O)N(C)C)Cn12,388.16264,[M+FA]-,20.0,test,Cc1nnc2n1CC(C(=O)N(C)C)N(C(=O)Cc1cccc(O)c1)C2 +525699,Cc1nnc2CN(C(=O)Cc3cc(O)ccc3)C(C(=O)N(C)C)Cn12,388.16264,[M+FA]-,60.0,test,Cc1nnc2n1CC(C(=O)N(C)C)N(C(=O)Cc1cccc(O)c1)C2 +525700,Cc1nnc2CN(C(=O)Cc3cc(O)ccc3)C(C(=O)N(C)C)Cn12,388.16264,[M+FA]-,15.0,test,Cc1nnc2n1CC(C(=O)N(C)C)N(C(=O)Cc1cccc(O)c1)C2 +525701,Cc1nnc2CN(C(=O)Cc3cc(O)ccc3)C(C(=O)N(C)C)Cn12,388.16264,[M+FA]-,20.0,test,Cc1nnc2n1CC(C(=O)N(C)C)N(C(=O)Cc1cccc(O)c1)C2 +525702,COc1cc2c(cc1)OCC[C@H]2n1cc(CN2CCNC(=O)C2)nn1,344.17172,[M+H]+,20.0,test,COc1ccc2c(c1)[C@H](n1cc(CN3CCNC(=O)C3)nn1)CCO2 +525703,COc1cc2c(cc1)OCC[C@H]2n1cc(CN2CCNC(=O)C2)nn1,344.17172,[M+H]+,20.0,test,COc1ccc2c(c1)[C@H](n1cc(CN3CCNC(=O)C3)nn1)CCO2 +525704,COc1cc2c(cc1)OCC[C@H]2n1cc(CN2CCNC(=O)C2)nn1,344.17172,[M+H]+,60.0,test,COc1ccc2c(c1)[C@H](n1cc(CN3CCNC(=O)C3)nn1)CCO2 +525705,COc1cc2c(cc1)OCC[C@H]2n1cc(CN2CCNC(=O)C2)nn1,344.17172,[M+H]+,15.0,test,COc1ccc2c(c1)[C@H](n1cc(CN3CCNC(=O)C3)nn1)CCO2 +525706,COc1cc2c(cc1)OCC[C@H]2n1cc(CN2CCNC(=O)C2)nn1,344.17172,[M+H]+,20.0,test,COc1ccc2c(c1)[C@H](n1cc(CN3CCNC(=O)C3)nn1)CCO2 +525707,Cc1noc(C2CCN(C(=O)c3ccc(CNC(N)=O)cc3)CC2)n1,344.17172,[M+H]+,20.0,test,Cc1noc(C2CCN(C(=O)c3ccc(CNC(N)=O)cc3)CC2)n1 +525708,Cc1noc(C2CCN(C(=O)c3ccc(CNC(N)=O)cc3)CC2)n1,344.17172,[M+H]+,20.0,test,Cc1noc(C2CCN(C(=O)c3ccc(CNC(N)=O)cc3)CC2)n1 +525709,Cc1noc(C2CCN(C(=O)c3ccc(CNC(N)=O)cc3)CC2)n1,344.17172,[M+H]+,60.0,test,Cc1noc(C2CCN(C(=O)c3ccc(CNC(N)=O)cc3)CC2)n1 +525710,Cc1noc(C2CCN(C(=O)c3ccc(CNC(N)=O)cc3)CC2)n1,344.17172,[M+H]+,20.0,test,Cc1noc(C2CCN(C(=O)c3ccc(CNC(N)=O)cc3)CC2)n1 +525711,Cc1noc(C2CCN(C(=O)c3ccc(CNC(N)=O)cc3)CC2)n1,344.17172,[M+H]+,45.0,test,Cc1noc(C2CCN(C(=O)c3ccc(CNC(N)=O)cc3)CC2)n1 +525712,Cc1noc(C2CCN(C(=O)c3ccc(CNC(N)=O)cc3)CC2)n1,344.17172,[M+H]+,20.0,test,Cc1noc(C2CCN(C(=O)c3ccc(CNC(N)=O)cc3)CC2)n1 +525713,Cc1noc(C2CCN(C(=O)c3ccc(CNC(N)=O)cc3)CC2)n1,344.17172,[M+H]+,20.0,test,Cc1noc(C2CCN(C(=O)c3ccc(CNC(N)=O)cc3)CC2)n1 +525714,Cc1noc(C2CCN(C(=O)c3ccc(CNC(N)=O)cc3)CC2)n1,344.17172,[M+H]+,60.0,test,Cc1noc(C2CCN(C(=O)c3ccc(CNC(N)=O)cc3)CC2)n1 +525715,Cc1noc(C2CCN(C(=O)c3ccc(CNC(N)=O)cc3)CC2)n1,344.17172,[M+H]+,30.0,test,Cc1noc(C2CCN(C(=O)c3ccc(CNC(N)=O)cc3)CC2)n1 +525716,Cc1noc(C2CCN(C(=O)c3ccc(CNC(N)=O)cc3)CC2)n1,344.17172,[M+H]+,20.0,test,Cc1noc(C2CCN(C(=O)c3ccc(CNC(N)=O)cc3)CC2)n1 +525717,CCN(C(=O)Cn1ncn(C)c1=O)C1CCN(c2ccccc2)C1=O,344.17172,[M+H]+,20.0,test,CCN(C(=O)Cn1ncn(C)c1=O)C1CCN(c2ccccc2)C1=O +525718,CCN(C(=O)Cn1ncn(C)c1=O)C1CCN(c2ccccc2)C1=O,344.17172,[M+H]+,20.0,test,CCN(C(=O)Cn1ncn(C)c1=O)C1CCN(c2ccccc2)C1=O +525719,CCN(C(=O)Cn1ncn(C)c1=O)C1CCN(c2ccccc2)C1=O,344.17172,[M+H]+,60.0,test,CCN(C(=O)Cn1ncn(C)c1=O)C1CCN(c2ccccc2)C1=O +525720,CCN(C(=O)Cn1ncn(C)c1=O)C1CCN(c2ccccc2)C1=O,344.17172,[M+H]+,30.0,test,CCN(C(=O)Cn1ncn(C)c1=O)C1CCN(c2ccccc2)C1=O +525721,CCN(C(=O)Cn1ncn(C)c1=O)C1CCN(c2ccccc2)C1=O,344.17172,[M+H]+,20.0,test,CCN(C(=O)Cn1ncn(C)c1=O)C1CCN(c2ccccc2)C1=O +525722,CCN(C(=O)Cn1ncn(C)c1=O)C1CCN(c2ccccc2)C1=O,344.17172,[M+H]+,60.0,test,CCN(C(=O)Cn1ncn(C)c1=O)C1CCN(c2ccccc2)C1=O +525723,CCN(C(=O)Cn1ncn(C)c1=O)C1CCN(c2ccccc2)C1=O,344.17172,[M+H]+,30.0,test,CCN(C(=O)Cn1ncn(C)c1=O)C1CCN(c2ccccc2)C1=O +525724,CCN(C(=O)Cn1ncn(C)c1=O)C1CCN(c2ccccc2)C1=O,344.17172,[M+H]+,20.0,test,CCN(C(=O)Cn1ncn(C)c1=O)C1CCN(c2ccccc2)C1=O +525725,Cc1nc(C2CCN(C(=O)Nc3ccc(C(=O)N(C)C)cc3)C2)no1,344.17172,[M+H]+,20.0,test,Cc1nc(C2CCN(C(=O)Nc3ccc(C(=O)N(C)C)cc3)C2)no1 +525726,Cc1nc(C2CCN(C(=O)Nc3ccc(C(=O)N(C)C)cc3)C2)no1,344.17172,[M+H]+,20.0,test,Cc1nc(C2CCN(C(=O)Nc3ccc(C(=O)N(C)C)cc3)C2)no1 +525727,Cc1nc(C2CCN(C(=O)Nc3ccc(C(=O)N(C)C)cc3)C2)no1,344.17172,[M+H]+,60.0,test,Cc1nc(C2CCN(C(=O)Nc3ccc(C(=O)N(C)C)cc3)C2)no1 +525728,Cc1nc(C2CCN(C(=O)Nc3ccc(C(=O)N(C)C)cc3)C2)no1,344.17172,[M+H]+,30.0,test,Cc1nc(C2CCN(C(=O)Nc3ccc(C(=O)N(C)C)cc3)C2)no1 +525729,Cc1nc(C2CCN(C(=O)Nc3ccc(C(=O)N(C)C)cc3)C2)no1,344.17172,[M+H]+,20.0,test,Cc1nc(C2CCN(C(=O)Nc3ccc(C(=O)N(C)C)cc3)C2)no1 +525730,Cc1nc(C2CCN(C(=O)Nc3ccc(C(=O)N(C)C)cc3)C2)no1,344.17172,[M+H]+,60.0,test,Cc1nc(C2CCN(C(=O)Nc3ccc(C(=O)N(C)C)cc3)C2)no1 +525731,Cc1nc(C2CCN(C(=O)Nc3ccc(C(=O)N(C)C)cc3)C2)no1,344.17172,[M+H]+,30.0,test,Cc1nc(C2CCN(C(=O)Nc3ccc(C(=O)N(C)C)cc3)C2)no1 +525732,Cc1nc(C2CCN(C(=O)Nc3ccc(C(=O)N(C)C)cc3)C2)no1,344.17172,[M+H]+,20.0,test,Cc1nc(C2CCN(C(=O)Nc3ccc(C(=O)N(C)C)cc3)C2)no1 +525733,CNC(=O)c1ncc(C(=O)N2CCN(Cc3cc(C)no3)CC2)cc1,344.17172,[M+H]+,20.0,test,CNC(=O)c1ccc(C(=O)N2CCN(Cc3cc(C)no3)CC2)cn1 +525734,CNC(=O)c1ncc(C(=O)N2CCN(Cc3cc(C)no3)CC2)cc1,344.17172,[M+H]+,20.0,test,CNC(=O)c1ccc(C(=O)N2CCN(Cc3cc(C)no3)CC2)cn1 +525735,CNC(=O)c1ncc(C(=O)N2CCN(Cc3cc(C)no3)CC2)cc1,344.17172,[M+H]+,30.0,test,CNC(=O)c1ccc(C(=O)N2CCN(Cc3cc(C)no3)CC2)cn1 +525736,CNC(=O)c1ncc(C(=O)N2CCN(Cc3cc(C)no3)CC2)cc1,344.17172,[M+H]+,60.0,test,CNC(=O)c1ccc(C(=O)N2CCN(Cc3cc(C)no3)CC2)cn1 +525737,CNC(=O)c1ncc(C(=O)N2CCN(Cc3cc(C)no3)CC2)cc1,344.17172,[M+H]+,15.0,test,CNC(=O)c1ccc(C(=O)N2CCN(Cc3cc(C)no3)CC2)cn1 +525738,CNC(=O)c1ncc(C(=O)N2CCN(Cc3cc(C)no3)CC2)cc1,344.17172,[M+H]+,20.0,test,CNC(=O)c1ccc(C(=O)N2CCN(Cc3cc(C)no3)CC2)cn1 +525739,CNC(=O)c1ncc(C(=O)N2CCN(Cc3cc(C)no3)CC2)cc1,344.17172,[M+H]+,60.0,test,CNC(=O)c1ccc(C(=O)N2CCN(Cc3cc(C)no3)CC2)cn1 +525740,CNC(=O)c1ncc(C(=O)N2CCN(Cc3cc(C)no3)CC2)cc1,344.17172,[M+H]+,20.0,test,CNC(=O)c1ccc(C(=O)N2CCN(Cc3cc(C)no3)CC2)cn1 +525741,Cc1nnc2CN(C(=O)Cc3cc(O)ccc3)C(C(=O)N(C)C)Cn12,344.17172,[M+H]+,20.0,test,Cc1nnc2n1CC(C(=O)N(C)C)N(C(=O)Cc1cccc(O)c1)C2 +525742,Cc1nnc2CN(C(=O)Cc3cc(O)ccc3)C(C(=O)N(C)C)Cn12,344.17172,[M+H]+,20.0,test,Cc1nnc2n1CC(C(=O)N(C)C)N(C(=O)Cc1cccc(O)c1)C2 +525743,Cc1nnc2CN(C(=O)Cc3cc(O)ccc3)C(C(=O)N(C)C)Cn12,344.17172,[M+H]+,60.0,test,Cc1nnc2n1CC(C(=O)N(C)C)N(C(=O)Cc1cccc(O)c1)C2 +525744,Cc1nnc2CN(C(=O)Cc3cc(O)ccc3)C(C(=O)N(C)C)Cn12,344.17172,[M+H]+,30.0,test,Cc1nnc2n1CC(C(=O)N(C)C)N(C(=O)Cc1cccc(O)c1)C2 +525745,Cc1nnc2CN(C(=O)Cc3cc(O)ccc3)C(C(=O)N(C)C)Cn12,344.17172,[M+H]+,20.0,test,Cc1nnc2n1CC(C(=O)N(C)C)N(C(=O)Cc1cccc(O)c1)C2 +525746,CCCCC(=O)NC(=O)NC(=O)c1c(N)n(-c2ccccc2)nc1C,342.15716,[M-H]-,20.0,test,CCCCC(=O)NC(=O)NC(=O)c1c(C)nn(-c2ccccc2)c1N +525747,CCCCC(=O)NC(=O)NC(=O)c1c(N)n(-c2ccccc2)nc1C,342.15716,[M-H]-,20.0,test,CCCCC(=O)NC(=O)NC(=O)c1c(C)nn(-c2ccccc2)c1N +525748,CCCCC(=O)NC(=O)NC(=O)c1c(N)n(-c2ccccc2)nc1C,342.15716,[M-H]-,60.0,test,CCCCC(=O)NC(=O)NC(=O)c1c(C)nn(-c2ccccc2)c1N +525749,CCCCC(=O)NC(=O)NC(=O)c1c(N)n(-c2ccccc2)nc1C,342.15716,[M-H]-,15.0,test,CCCCC(=O)NC(=O)NC(=O)c1c(C)nn(-c2ccccc2)c1N +525750,CCCCC(=O)NC(=O)NC(=O)c1c(N)n(-c2ccccc2)nc1C,342.15716,[M-H]-,20.0,test,CCCCC(=O)NC(=O)NC(=O)c1c(C)nn(-c2ccccc2)c1N +525751,COc1ccc(C2C(C(N)=O)=C(C)Nc3nc(CCCO)nn32)cc1,342.15716,[M-H]-,20.0,test,COc1ccc(C2C(C(N)=O)=C(C)Nc3nc(CCCO)nn32)cc1 +525752,COc1ccc(C2C(C(N)=O)=C(C)Nc3nc(CCCO)nn32)cc1,342.15716,[M-H]-,20.0,test,COc1ccc(C2C(C(N)=O)=C(C)Nc3nc(CCCO)nn32)cc1 +525753,COc1ccc(C2C(C(N)=O)=C(C)Nc3nc(CCCO)nn32)cc1,342.15716,[M-H]-,60.0,test,COc1ccc(C2C(C(N)=O)=C(C)Nc3nc(CCCO)nn32)cc1 +525754,COc1ccc(C2C(C(N)=O)=C(C)Nc3nc(CCCO)nn32)cc1,342.15716,[M-H]-,30.0,test,COc1ccc(C2C(C(N)=O)=C(C)Nc3nc(CCCO)nn32)cc1 +525755,COc1ccc(C2C(C(N)=O)=C(C)Nc3nc(CCCO)nn32)cc1,342.15716,[M-H]-,20.0,test,COc1ccc(C2C(C(N)=O)=C(C)Nc3nc(CCCO)nn32)cc1 +525756,COc1ccc(C2C(C(N)=O)=C(C)Nc3nc(CCCO)nn32)cc1,342.15716,[M-H]-,60.0,test,COc1ccc(C2C(C(N)=O)=C(C)Nc3nc(CCCO)nn32)cc1 +525757,COc1ccc(C2C(C(N)=O)=C(C)Nc3nc(CCCO)nn32)cc1,342.15716,[M-H]-,30.0,test,COc1ccc(C2C(C(N)=O)=C(C)Nc3nc(CCCO)nn32)cc1 +525758,COc1ccc(C2C(C(N)=O)=C(C)Nc3nc(CCCO)nn32)cc1,342.15716,[M-H]-,20.0,test,COc1ccc(C2C(C(N)=O)=C(C)Nc3nc(CCCO)nn32)cc1 +525759,CCC(C)C(CO)NC(=O)Cn1ccc2c(cnc3ccnn32)c1=O,342.15716,[M-H]-,20.0,test,CCC(C)C(CO)NC(=O)Cn1ccc2c(cnc3ccnn32)c1=O +525760,CCC(C)C(CO)NC(=O)Cn1ccc2c(cnc3ccnn32)c1=O,342.15716,[M-H]-,20.0,test,CCC(C)C(CO)NC(=O)Cn1ccc2c(cnc3ccnn32)c1=O +525761,CCC(C)C(CO)NC(=O)Cn1ccc2c(cnc3ccnn32)c1=O,342.15716,[M-H]-,60.0,test,CCC(C)C(CO)NC(=O)Cn1ccc2c(cnc3ccnn32)c1=O +525762,CCC(C)C(CO)NC(=O)Cn1ccc2c(cnc3ccnn32)c1=O,342.15716,[M-H]-,30.0,test,CCC(C)C(CO)NC(=O)Cn1ccc2c(cnc3ccnn32)c1=O +525763,CCC(C)C(CO)NC(=O)Cn1ccc2c(cnc3ccnn32)c1=O,342.15716,[M-H]-,20.0,test,CCC(C)C(CO)NC(=O)Cn1ccc2c(cnc3ccnn32)c1=O +525764,CCC(C)C(CO)NC(=O)Cn1ccc2c(cnc3ccnn32)c1=O,326.16116,[M+H-H2O]+,20.0,test,CCC(C)C(CO)NC(=O)Cn1ccc2c(cnc3ccnn32)c1=O +525765,CCC(C)C(CO)NC(=O)Cn1ccc2c(cnc3ccnn32)c1=O,326.16116,[M+H-H2O]+,20.0,test,CCC(C)C(CO)NC(=O)Cn1ccc2c(cnc3ccnn32)c1=O +525766,CCC(C)C(CO)NC(=O)Cn1ccc2c(cnc3ccnn32)c1=O,326.16116,[M+H-H2O]+,60.0,test,CCC(C)C(CO)NC(=O)Cn1ccc2c(cnc3ccnn32)c1=O +525767,CCC(C)C(CO)NC(=O)Cn1ccc2c(cnc3ccnn32)c1=O,326.16116,[M+H-H2O]+,15.0,test,CCC(C)C(CO)NC(=O)Cn1ccc2c(cnc3ccnn32)c1=O +525768,CCC(C)C(CO)NC(=O)Cn1ccc2c(cnc3ccnn32)c1=O,326.16116,[M+H-H2O]+,20.0,test,CCC(C)C(CO)NC(=O)Cn1ccc2c(cnc3ccnn32)c1=O +525769,CCC(C)C(CO)NC(=O)Cn1ccc2c(cnc3ccnn32)c1=O,344.17172,[M+H]+,20.0,test,CCC(C)C(CO)NC(=O)Cn1ccc2c(cnc3ccnn32)c1=O +525770,CCC(C)C(CO)NC(=O)Cn1ccc2c(cnc3ccnn32)c1=O,344.17172,[M+H]+,20.0,test,CCC(C)C(CO)NC(=O)Cn1ccc2c(cnc3ccnn32)c1=O +525771,CCC(C)C(CO)NC(=O)Cn1ccc2c(cnc3ccnn32)c1=O,344.17172,[M+H]+,60.0,test,CCC(C)C(CO)NC(=O)Cn1ccc2c(cnc3ccnn32)c1=O +525772,CCC(C)C(CO)NC(=O)Cn1ccc2c(cnc3ccnn32)c1=O,344.17172,[M+H]+,20.0,test,CCC(C)C(CO)NC(=O)Cn1ccc2c(cnc3ccnn32)c1=O +525773,CCC(C)C(CO)NC(=O)Cn1ccc2c(cnc3ccnn32)c1=O,344.17172,[M+H]+,45.0,test,CCC(C)C(CO)NC(=O)Cn1ccc2c(cnc3ccnn32)c1=O +525774,CCCCC(=O)NC(=O)NC(=O)c1c(N)n(-c2ccccc2)nc1C,344.17172,[M+H]+,20.0,test,CCCCC(=O)NC(=O)NC(=O)c1c(C)nn(-c2ccccc2)c1N +525775,CCCCC(=O)NC(=O)NC(=O)c1c(N)n(-c2ccccc2)nc1C,344.17172,[M+H]+,20.0,test,CCCCC(=O)NC(=O)NC(=O)c1c(C)nn(-c2ccccc2)c1N +525776,CCCCC(=O)NC(=O)NC(=O)c1c(N)n(-c2ccccc2)nc1C,344.17172,[M+H]+,60.0,test,CCCCC(=O)NC(=O)NC(=O)c1c(C)nn(-c2ccccc2)c1N +525777,CCCCC(=O)NC(=O)NC(=O)c1c(N)n(-c2ccccc2)nc1C,344.17172,[M+H]+,15.0,test,CCCCC(=O)NC(=O)NC(=O)c1c(C)nn(-c2ccccc2)c1N +525778,CCCCC(=O)NC(=O)NC(=O)c1c(N)n(-c2ccccc2)nc1C,344.17172,[M+H]+,20.0,test,CCCCC(=O)NC(=O)NC(=O)c1c(C)nn(-c2ccccc2)c1N +525779,CCCCC(=O)NC(=O)NC(=O)c1c(N)n(-c2ccccc2)nc1C,344.17172,[M+H]+,60.0,test,CCCCC(=O)NC(=O)NC(=O)c1c(C)nn(-c2ccccc2)c1N +525780,CCCCC(=O)NC(=O)NC(=O)c1c(N)n(-c2ccccc2)nc1C,344.17172,[M+H]+,15.0,test,CCCCC(=O)NC(=O)NC(=O)c1c(C)nn(-c2ccccc2)c1N +525781,CCCCC(=O)NC(=O)NC(=O)c1c(N)n(-c2ccccc2)nc1C,344.17172,[M+H]+,20.0,test,CCCCC(=O)NC(=O)NC(=O)c1c(C)nn(-c2ccccc2)c1N +525782,COc1ccc(C2C(C(N)=O)=C(C)Nc3nc(CCCO)nn32)cc1,344.17172,[M+H]+,20.0,test,COc1ccc(C2C(C(N)=O)=C(C)Nc3nc(CCCO)nn32)cc1 +525783,COc1ccc(C2C(C(N)=O)=C(C)Nc3nc(CCCO)nn32)cc1,344.17172,[M+H]+,20.0,test,COc1ccc(C2C(C(N)=O)=C(C)Nc3nc(CCCO)nn32)cc1 +525784,COc1ccc(C2C(C(N)=O)=C(C)Nc3nc(CCCO)nn32)cc1,344.17172,[M+H]+,60.0,test,COc1ccc(C2C(C(N)=O)=C(C)Nc3nc(CCCO)nn32)cc1 +525785,COc1ccc(C2C(C(N)=O)=C(C)Nc3nc(CCCO)nn32)cc1,344.17172,[M+H]+,30.0,test,COc1ccc(C2C(C(N)=O)=C(C)Nc3nc(CCCO)nn32)cc1 +525786,COc1ccc(C2C(C(N)=O)=C(C)Nc3nc(CCCO)nn32)cc1,344.17172,[M+H]+,20.0,test,COc1ccc(C2C(C(N)=O)=C(C)Nc3nc(CCCO)nn32)cc1 +525787,CCNc1cc(NCCNC(=O)c2ccc3c(c2)OCO3)nc(C)n1,342.15716,[M-H]-,20.0,test,CCNc1cc(NCCNC(=O)c2ccc3c(c2)OCO3)nc(C)n1 +525788,CCNc1cc(NCCNC(=O)c2ccc3c(c2)OCO3)nc(C)n1,342.15716,[M-H]-,20.0,test,CCNc1cc(NCCNC(=O)c2ccc3c(c2)OCO3)nc(C)n1 +525789,CCNc1cc(NCCNC(=O)c2ccc3c(c2)OCO3)nc(C)n1,342.15716,[M-H]-,60.0,test,CCNc1cc(NCCNC(=O)c2ccc3c(c2)OCO3)nc(C)n1 +525790,CCNc1cc(NCCNC(=O)c2ccc3c(c2)OCO3)nc(C)n1,342.15716,[M-H]-,30.0,test,CCNc1cc(NCCNC(=O)c2ccc3c(c2)OCO3)nc(C)n1 +525791,CCNc1cc(NCCNC(=O)c2ccc3c(c2)OCO3)nc(C)n1,342.15716,[M-H]-,20.0,test,CCNc1cc(NCCNC(=O)c2ccc3c(c2)OCO3)nc(C)n1 +525792,CCNc1cc(NCCNC(=O)c2ccc3c(c2)OCO3)nc(C)n1,342.15716,[M-H]-,45.0,test,CCNc1cc(NCCNC(=O)c2ccc3c(c2)OCO3)nc(C)n1 +525793,CCNc1cc(NCCNC(=O)c2ccc3c(c2)OCO3)nc(C)n1,342.15716,[M-H]-,60.0,test,CCNc1cc(NCCNC(=O)c2ccc3c(c2)OCO3)nc(C)n1 +525794,CCNc1cc(NCCNC(=O)c2ccc3c(c2)OCO3)nc(C)n1,342.15716,[M-H]-,20.0,test,CCNc1cc(NCCNC(=O)c2ccc3c(c2)OCO3)nc(C)n1 +525795,CCNc1cc(NCCNC(=O)c2ccc3c(c2)OCO3)nc(C)n1,378.13384,[M+Cl]-,15.0,test,CCNc1cc(NCCNC(=O)c2ccc3c(c2)OCO3)nc(C)n1 +525796,CCNc1cc(NCCNC(=O)c2ccc3c(c2)OCO3)nc(C)n1,378.13384,[M+Cl]-,15.0,test,CCNc1cc(NCCNC(=O)c2ccc3c(c2)OCO3)nc(C)n1 +525797,CCNc1cc(NCCNC(=O)c2ccc3c(c2)OCO3)nc(C)n1,388.16264,[M+FA]-,20.0,test,CCNc1cc(NCCNC(=O)c2ccc3c(c2)OCO3)nc(C)n1 +525798,CCNc1cc(NCCNC(=O)c2ccc3c(c2)OCO3)nc(C)n1,388.16264,[M+FA]-,20.0,test,CCNc1cc(NCCNC(=O)c2ccc3c(c2)OCO3)nc(C)n1 +525799,CCNc1cc(NCCNC(=O)c2ccc3c(c2)OCO3)nc(C)n1,388.16264,[M+FA]-,60.0,test,CCNc1cc(NCCNC(=O)c2ccc3c(c2)OCO3)nc(C)n1 +525800,CCNc1cc(NCCNC(=O)c2ccc3c(c2)OCO3)nc(C)n1,388.16264,[M+FA]-,15.0,test,CCNc1cc(NCCNC(=O)c2ccc3c(c2)OCO3)nc(C)n1 +525801,CCNc1cc(NCCNC(=O)c2ccc3c(c2)OCO3)nc(C)n1,388.16264,[M+FA]-,20.0,test,CCNc1cc(NCCNC(=O)c2ccc3c(c2)OCO3)nc(C)n1 +525802,CCNc1cc(NCCNC(=O)c2ccc3c(c2)OCO3)nc(C)n1,388.16264,[M+FA]-,15.0,test,CCNc1cc(NCCNC(=O)c2ccc3c(c2)OCO3)nc(C)n1 +525803,CCNc1cc(NCCNC(=O)c2ccc3c(c2)OCO3)nc(C)n1,388.16264,[M+FA]-,20.0,test,CCNc1cc(NCCNC(=O)c2ccc3c(c2)OCO3)nc(C)n1 +525804,CCNc1cc(NCCNC(=O)c2ccc3c(c2)OCO3)nc(C)n1,388.16264,[M+FA]-,60.0,test,CCNc1cc(NCCNC(=O)c2ccc3c(c2)OCO3)nc(C)n1 +525805,CCC(C)C(CO)NC(=O)Cn1ccc2c(cnc3ccnn32)c1=O,342.15716,[M-H]-,20.0,test,CCC(C)C(CO)NC(=O)Cn1ccc2c(cnc3ccnn32)c1=O +525806,CCC(C)C(CO)NC(=O)Cn1ccc2c(cnc3ccnn32)c1=O,342.15716,[M-H]-,20.0,test,CCC(C)C(CO)NC(=O)Cn1ccc2c(cnc3ccnn32)c1=O +525807,CCC(C)C(CO)NC(=O)Cn1ccc2c(cnc3ccnn32)c1=O,342.15716,[M-H]-,60.0,test,CCC(C)C(CO)NC(=O)Cn1ccc2c(cnc3ccnn32)c1=O +525808,CCC(C)C(CO)NC(=O)Cn1ccc2c(cnc3ccnn32)c1=O,342.15716,[M-H]-,30.0,test,CCC(C)C(CO)NC(=O)Cn1ccc2c(cnc3ccnn32)c1=O +525809,CCC(C)C(CO)NC(=O)Cn1ccc2c(cnc3ccnn32)c1=O,342.15716,[M-H]-,20.0,test,CCC(C)C(CO)NC(=O)Cn1ccc2c(cnc3ccnn32)c1=O +525810,CCC(C)C(CO)NC(=O)Cn1ccc2c(cnc3ccnn32)c1=O,342.15716,[M-H]-,30.0,test,CCC(C)C(CO)NC(=O)Cn1ccc2c(cnc3ccnn32)c1=O +525811,CCC(C)C(CO)NC(=O)Cn1ccc2c(cnc3ccnn32)c1=O,342.15716,[M-H]-,20.0,test,CCC(C)C(CO)NC(=O)Cn1ccc2c(cnc3ccnn32)c1=O +525812,CCC(C)C(CO)NC(=O)Cn1ccc2c(cnc3ccnn32)c1=O,342.15716,[M-H]-,60.0,test,CCC(C)C(CO)NC(=O)Cn1ccc2c(cnc3ccnn32)c1=O +525813,CCC(C)C(CO)NC(=O)Cn1ccc2c(cnc3ccnn32)c1=O,388.16264,[M+FA]-,20.0,test,CCC(C)C(CO)NC(=O)Cn1ccc2c(cnc3ccnn32)c1=O +525814,CCC(C)C(CO)NC(=O)Cn1ccc2c(cnc3ccnn32)c1=O,388.16264,[M+FA]-,20.0,test,CCC(C)C(CO)NC(=O)Cn1ccc2c(cnc3ccnn32)c1=O +525815,CCC(C)C(CO)NC(=O)Cn1ccc2c(cnc3ccnn32)c1=O,388.16264,[M+FA]-,60.0,test,CCC(C)C(CO)NC(=O)Cn1ccc2c(cnc3ccnn32)c1=O +525816,CCC(C)C(CO)NC(=O)Cn1ccc2c(cnc3ccnn32)c1=O,388.16264,[M+FA]-,15.0,test,CCC(C)C(CO)NC(=O)Cn1ccc2c(cnc3ccnn32)c1=O +525817,CCC(C)C(CO)NC(=O)Cn1ccc2c(cnc3ccnn32)c1=O,388.16264,[M+FA]-,20.0,test,CCC(C)C(CO)NC(=O)Cn1ccc2c(cnc3ccnn32)c1=O +525818,Cc1ncn(CC(=O)N2CCCC(Oc3ncccn3)C2)c(=O)c1C,344.17172,[M+H]+,20.0,test,Cc1ncn(CC(=O)N2CCCC(Oc3ncccn3)C2)c(=O)c1C +525819,Cc1ncn(CC(=O)N2CCCC(Oc3ncccn3)C2)c(=O)c1C,344.17172,[M+H]+,20.0,test,Cc1ncn(CC(=O)N2CCCC(Oc3ncccn3)C2)c(=O)c1C +525820,Cc1ncn(CC(=O)N2CCCC(Oc3ncccn3)C2)c(=O)c1C,344.17172,[M+H]+,60.0,test,Cc1ncn(CC(=O)N2CCCC(Oc3ncccn3)C2)c(=O)c1C +525821,Cc1ncn(CC(=O)N2CCCC(Oc3ncccn3)C2)c(=O)c1C,344.17172,[M+H]+,30.0,test,Cc1ncn(CC(=O)N2CCCC(Oc3ncccn3)C2)c(=O)c1C +525822,Cc1ncn(CC(=O)N2CCCC(Oc3ncccn3)C2)c(=O)c1C,344.17172,[M+H]+,20.0,test,Cc1ncn(CC(=O)N2CCCC(Oc3ncccn3)C2)c(=O)c1C +525823,Cc1ncn(CC(=O)N2CCCC(Oc3ncccn3)C2)c(=O)c1C,344.17172,[M+H]+,30.0,test,Cc1ncn(CC(=O)N2CCCC(Oc3ncccn3)C2)c(=O)c1C +525824,Cc1ncn(CC(=O)N2CCCC(Oc3ncccn3)C2)c(=O)c1C,344.17172,[M+H]+,60.0,test,Cc1ncn(CC(=O)N2CCCC(Oc3ncccn3)C2)c(=O)c1C +525825,Cc1ncn(CC(=O)N2CCCC(Oc3ncccn3)C2)c(=O)c1C,344.17172,[M+H]+,20.0,test,Cc1ncn(CC(=O)N2CCCC(Oc3ncccn3)C2)c(=O)c1C +525826,CCC(=O)c1ccc(OCc2nc(N)nc(N3CCOCC3)n2)cc1,344.17172,[M+H]+,20.0,test,CCC(=O)c1ccc(OCc2nc(N)nc(N3CCOCC3)n2)cc1 +525827,CCC(=O)c1ccc(OCc2nc(N)nc(N3CCOCC3)n2)cc1,344.17172,[M+H]+,20.0,test,CCC(=O)c1ccc(OCc2nc(N)nc(N3CCOCC3)n2)cc1 +525828,CCC(=O)c1ccc(OCc2nc(N)nc(N3CCOCC3)n2)cc1,344.17172,[M+H]+,45.0,test,CCC(=O)c1ccc(OCc2nc(N)nc(N3CCOCC3)n2)cc1 +525829,CCC(=O)c1ccc(OCc2nc(N)nc(N3CCOCC3)n2)cc1,344.17172,[M+H]+,60.0,test,CCC(=O)c1ccc(OCc2nc(N)nc(N3CCOCC3)n2)cc1 +525830,CCC(=O)c1ccc(OCc2nc(N)nc(N3CCOCC3)n2)cc1,344.17172,[M+H]+,20.0,test,CCC(=O)c1ccc(OCc2nc(N)nc(N3CCOCC3)n2)cc1 +525831,CCC(=O)c1ccc(OCc2nc(N)nc(N3CCOCC3)n2)cc1,344.17172,[M+H]+,60.0,test,CCC(=O)c1ccc(OCc2nc(N)nc(N3CCOCC3)n2)cc1 +525832,CCC(=O)c1ccc(OCc2nc(N)nc(N3CCOCC3)n2)cc1,344.17172,[M+H]+,45.0,test,CCC(=O)c1ccc(OCc2nc(N)nc(N3CCOCC3)n2)cc1 +525833,CCC(=O)c1ccc(OCc2nc(N)nc(N3CCOCC3)n2)cc1,344.17172,[M+H]+,20.0,test,CCC(=O)c1ccc(OCc2nc(N)nc(N3CCOCC3)n2)cc1 +525834,CCC(C)C(CO)NC(=O)Cn1ccc2c(cnc3ccnn32)c1=O,344.17172,[M+H]+,20.0,test,CCC(C)C(CO)NC(=O)Cn1ccc2c(cnc3ccnn32)c1=O +525835,CCC(C)C(CO)NC(=O)Cn1ccc2c(cnc3ccnn32)c1=O,344.17172,[M+H]+,20.0,test,CCC(C)C(CO)NC(=O)Cn1ccc2c(cnc3ccnn32)c1=O +525836,CCC(C)C(CO)NC(=O)Cn1ccc2c(cnc3ccnn32)c1=O,344.17172,[M+H]+,45.0,test,CCC(C)C(CO)NC(=O)Cn1ccc2c(cnc3ccnn32)c1=O +525837,CCC(C)C(CO)NC(=O)Cn1ccc2c(cnc3ccnn32)c1=O,344.17172,[M+H]+,60.0,test,CCC(C)C(CO)NC(=O)Cn1ccc2c(cnc3ccnn32)c1=O +525838,CCC(C)C(CO)NC(=O)Cn1ccc2c(cnc3ccnn32)c1=O,344.17172,[M+H]+,20.0,test,CCC(C)C(CO)NC(=O)Cn1ccc2c(cnc3ccnn32)c1=O +525839,CCC(C)C(CO)NC(=O)Cn1ccc2c(cnc3ccnn32)c1=O,344.17172,[M+H]+,45.0,test,CCC(C)C(CO)NC(=O)Cn1ccc2c(cnc3ccnn32)c1=O +525840,CCC(C)C(CO)NC(=O)Cn1ccc2c(cnc3ccnn32)c1=O,344.17172,[M+H]+,60.0,test,CCC(C)C(CO)NC(=O)Cn1ccc2c(cnc3ccnn32)c1=O +525841,CCC(C)C(CO)NC(=O)Cn1ccc2c(cnc3ccnn32)c1=O,344.17172,[M+H]+,20.0,test,CCC(C)C(CO)NC(=O)Cn1ccc2c(cnc3ccnn32)c1=O +525842,CCNc1cc(NCCNC(=O)c2ccc3c(c2)OCO3)nc(C)n1,344.17172,[M+H]+,20.0,test,CCNc1cc(NCCNC(=O)c2ccc3c(c2)OCO3)nc(C)n1 +525843,CCNc1cc(NCCNC(=O)c2ccc3c(c2)OCO3)nc(C)n1,344.17172,[M+H]+,20.0,test,CCNc1cc(NCCNC(=O)c2ccc3c(c2)OCO3)nc(C)n1 +525844,CCNc1cc(NCCNC(=O)c2ccc3c(c2)OCO3)nc(C)n1,344.17172,[M+H]+,45.0,test,CCNc1cc(NCCNC(=O)c2ccc3c(c2)OCO3)nc(C)n1 +525845,CCNc1cc(NCCNC(=O)c2ccc3c(c2)OCO3)nc(C)n1,344.17172,[M+H]+,60.0,test,CCNc1cc(NCCNC(=O)c2ccc3c(c2)OCO3)nc(C)n1 +525846,CCNc1cc(NCCNC(=O)c2ccc3c(c2)OCO3)nc(C)n1,344.17172,[M+H]+,20.0,test,CCNc1cc(NCCNC(=O)c2ccc3c(c2)OCO3)nc(C)n1 +525847,CCNc1cc(NCCNC(=O)c2ccc3c(c2)OCO3)nc(C)n1,344.17172,[M+H]+,60.0,test,CCNc1cc(NCCNC(=O)c2ccc3c(c2)OCO3)nc(C)n1 +525848,CCNc1cc(NCCNC(=O)c2ccc3c(c2)OCO3)nc(C)n1,344.17172,[M+H]+,45.0,test,CCNc1cc(NCCNC(=O)c2ccc3c(c2)OCO3)nc(C)n1 +525849,CCNc1cc(NCCNC(=O)c2ccc3c(c2)OCO3)nc(C)n1,344.17172,[M+H]+,20.0,test,CCNc1cc(NCCNC(=O)c2ccc3c(c2)OCO3)nc(C)n1 +525850,Cc1ncn(CC(=O)NCCn2nc(C3CC3)ccc2=O)c(=O)c1C,344.17172,[M+H]+,20.0,test,Cc1ncn(CC(=O)NCCn2nc(C3CC3)ccc2=O)c(=O)c1C +525851,Cc1ncn(CC(=O)NCCn2nc(C3CC3)ccc2=O)c(=O)c1C,344.17172,[M+H]+,20.0,test,Cc1ncn(CC(=O)NCCn2nc(C3CC3)ccc2=O)c(=O)c1C +525852,Cc1ncn(CC(=O)NCCn2nc(C3CC3)ccc2=O)c(=O)c1C,344.17172,[M+H]+,60.0,test,Cc1ncn(CC(=O)NCCn2nc(C3CC3)ccc2=O)c(=O)c1C +525853,Cc1ncn(CC(=O)NCCn2nc(C3CC3)ccc2=O)c(=O)c1C,344.17172,[M+H]+,30.0,test,Cc1ncn(CC(=O)NCCn2nc(C3CC3)ccc2=O)c(=O)c1C +525854,Cc1ncn(CC(=O)NCCn2nc(C3CC3)ccc2=O)c(=O)c1C,344.17172,[M+H]+,20.0,test,Cc1ncn(CC(=O)NCCn2nc(C3CC3)ccc2=O)c(=O)c1C +525855,Cc1ncn(CC(=O)NCCn2nc(C3CC3)ccc2=O)c(=O)c1C,344.17172,[M+H]+,30.0,test,Cc1ncn(CC(=O)NCCn2nc(C3CC3)ccc2=O)c(=O)c1C +525856,Cc1ncn(CC(=O)NCCn2nc(C3CC3)ccc2=O)c(=O)c1C,344.17172,[M+H]+,20.0,test,Cc1ncn(CC(=O)NCCn2nc(C3CC3)ccc2=O)c(=O)c1C +525857,Cc1ncn(CC(=O)NCCn2nc(C3CC3)ccc2=O)c(=O)c1C,344.17172,[M+H]+,60.0,test,Cc1ncn(CC(=O)NCCn2nc(C3CC3)ccc2=O)c(=O)c1C +525858,Cc1ncn(CC(=O)NCCn2nc(C3CC3)ccc2=O)c(=O)c1C,366.15366,[M+Na]+,20.0,test,Cc1ncn(CC(=O)NCCn2nc(C3CC3)ccc2=O)c(=O)c1C +525859,Cc1ncn(CC(=O)NCCn2nc(C3CC3)ccc2=O)c(=O)c1C,366.15366,[M+Na]+,20.0,test,Cc1ncn(CC(=O)NCCn2nc(C3CC3)ccc2=O)c(=O)c1C +525860,Cc1ncn(CC(=O)NCCn2nc(C3CC3)ccc2=O)c(=O)c1C,366.15366,[M+Na]+,45.0,test,Cc1ncn(CC(=O)NCCn2nc(C3CC3)ccc2=O)c(=O)c1C +525861,Cc1ncn(CC(=O)NCCn2nc(C3CC3)ccc2=O)c(=O)c1C,366.15366,[M+Na]+,60.0,test,Cc1ncn(CC(=O)NCCn2nc(C3CC3)ccc2=O)c(=O)c1C +525862,Cc1ncn(CC(=O)NCCn2nc(C3CC3)ccc2=O)c(=O)c1C,366.15366,[M+Na]+,20.0,test,Cc1ncn(CC(=O)NCCn2nc(C3CC3)ccc2=O)c(=O)c1C +525863,Cc1cc(=O)oc2c1ccc(O)c2CN[C@@H](CC(C)C)C(=O)O,318.1347,[M-H]-,20.0,test,Cc1cc(=O)oc2c(CN[C@@H](CC(C)C)C(=O)O)c(O)ccc12 +525864,Cc1cc(=O)oc2c1ccc(O)c2CN[C@@H](CC(C)C)C(=O)O,318.1347,[M-H]-,20.0,test,Cc1cc(=O)oc2c(CN[C@@H](CC(C)C)C(=O)O)c(O)ccc12 +525865,Cc1cc(=O)oc2c1ccc(O)c2CN[C@@H](CC(C)C)C(=O)O,318.1347,[M-H]-,60.0,test,Cc1cc(=O)oc2c(CN[C@@H](CC(C)C)C(=O)O)c(O)ccc12 +525866,Cc1cc(=O)oc2c1ccc(O)c2CN[C@@H](CC(C)C)C(=O)O,318.1347,[M-H]-,30.0,test,Cc1cc(=O)oc2c(CN[C@@H](CC(C)C)C(=O)O)c(O)ccc12 +525867,Cc1cc(=O)oc2c1ccc(O)c2CN[C@@H](CC(C)C)C(=O)O,318.1347,[M-H]-,20.0,test,Cc1cc(=O)oc2c(CN[C@@H](CC(C)C)C(=O)O)c(O)ccc12 +525868,CCOCCCN1C(=O)C(O)=C(C(C)=O)C1c1ccc(O)cc1,318.1347,[M-H]-,20.0,test,CCOCCCN1C(=O)C(O)=C(C(C)=O)C1c1ccc(O)cc1 +525869,CCOCCCN1C(=O)C(O)=C(C(C)=O)C1c1ccc(O)cc1,318.1347,[M-H]-,20.0,test,CCOCCCN1C(=O)C(O)=C(C(C)=O)C1c1ccc(O)cc1 +525870,CCOCCCN1C(=O)C(O)=C(C(C)=O)C1c1ccc(O)cc1,318.1347,[M-H]-,45.0,test,CCOCCCN1C(=O)C(O)=C(C(C)=O)C1c1ccc(O)cc1 +525871,CCOCCCN1C(=O)C(O)=C(C(C)=O)C1c1ccc(O)cc1,318.1347,[M-H]-,60.0,test,CCOCCCN1C(=O)C(O)=C(C(C)=O)C1c1ccc(O)cc1 +525872,CCOCCCN1C(=O)C(O)=C(C(C)=O)C1c1ccc(O)cc1,318.1347,[M-H]-,20.0,test,CCOCCCN1C(=O)C(O)=C(C(C)=O)C1c1ccc(O)cc1 +525873,CCOCCCN1C(=O)C(O)=C(C(C)=O)C1c1ccc(O)cc1,318.1347,[M-H]-,45.0,test,CCOCCCN1C(=O)C(O)=C(C(C)=O)C1c1ccc(O)cc1 +525874,CCOCCCN1C(=O)C(O)=C(C(C)=O)C1c1ccc(O)cc1,318.1347,[M-H]-,20.0,test,CCOCCCN1C(=O)C(O)=C(C(C)=O)C1c1ccc(O)cc1 +525875,CCOCCCN1C(=O)C(O)=C(C(C)=O)C1c1ccc(O)cc1,318.1347,[M-H]-,60.0,test,CCOCCCN1C(=O)C(O)=C(C(C)=O)C1c1ccc(O)cc1 +525876,O=C(C1COc2ccccc2O1)N1CC(OCC2CCOC2)C1,320.14925,[M+H]+,20.0,test,O=C(C1COc2ccccc2O1)N1CC(OCC2CCOC2)C1 +525877,O=C(C1COc2ccccc2O1)N1CC(OCC2CCOC2)C1,320.14925,[M+H]+,20.0,test,O=C(C1COc2ccccc2O1)N1CC(OCC2CCOC2)C1 +525878,O=C(C1COc2ccccc2O1)N1CC(OCC2CCOC2)C1,320.14925,[M+H]+,60.0,test,O=C(C1COc2ccccc2O1)N1CC(OCC2CCOC2)C1 +525879,O=C(C1COc2ccccc2O1)N1CC(OCC2CCOC2)C1,320.14925,[M+H]+,30.0,test,O=C(C1COc2ccccc2O1)N1CC(OCC2CCOC2)C1 +525880,O=C(C1COc2ccccc2O1)N1CC(OCC2CCOC2)C1,320.14925,[M+H]+,20.0,test,O=C(C1COc2ccccc2O1)N1CC(OCC2CCOC2)C1 +525881,O=C(C1COc2ccccc2O1)N1CC(OCC2CCOC2)C1,320.14925,[M+H]+,20.0,test,O=C(C1COc2ccccc2O1)N1CC(OCC2CCOC2)C1 +525882,O=C(C1COc2ccccc2O1)N1CC(OCC2CCOC2)C1,320.14925,[M+H]+,30.0,test,O=C(C1COc2ccccc2O1)N1CC(OCC2CCOC2)C1 +525883,O=C(C1COc2ccccc2O1)N1CC(OCC2CCOC2)C1,320.14925,[M+H]+,60.0,test,O=C(C1COc2ccccc2O1)N1CC(OCC2CCOC2)C1 +525884,CCOCCCN1C(=O)C(O)=C(C(C)=O)C1c1ccc(O)cc1,320.14925,[M+H]+,20.0,test,CCOCCCN1C(=O)C(O)=C(C(C)=O)C1c1ccc(O)cc1 +525885,CCOCCCN1C(=O)C(O)=C(C(C)=O)C1c1ccc(O)cc1,320.14925,[M+H]+,20.0,test,CCOCCCN1C(=O)C(O)=C(C(C)=O)C1c1ccc(O)cc1 +525886,CCOCCCN1C(=O)C(O)=C(C(C)=O)C1c1ccc(O)cc1,320.14925,[M+H]+,30.0,test,CCOCCCN1C(=O)C(O)=C(C(C)=O)C1c1ccc(O)cc1 +525887,CCOCCCN1C(=O)C(O)=C(C(C)=O)C1c1ccc(O)cc1,320.14925,[M+H]+,60.0,test,CCOCCCN1C(=O)C(O)=C(C(C)=O)C1c1ccc(O)cc1 +525888,CCOCCCN1C(=O)C(O)=C(C(C)=O)C1c1ccc(O)cc1,320.14925,[M+H]+,15.0,test,CCOCCCN1C(=O)C(O)=C(C(C)=O)C1c1ccc(O)cc1 +525889,CCOCCCN1C(=O)C(O)=C(C(C)=O)C1c1ccc(O)cc1,320.14925,[M+H]+,20.0,test,CCOCCCN1C(=O)C(O)=C(C(C)=O)C1c1ccc(O)cc1 +525890,CCOCCCN1C(=O)C(O)=C(C(C)=O)C1c1ccc(O)cc1,320.14925,[M+H]+,60.0,test,CCOCCCN1C(=O)C(O)=C(C(C)=O)C1c1ccc(O)cc1 +525891,CCOCCCN1C(=O)C(O)=C(C(C)=O)C1c1ccc(O)cc1,320.14925,[M+H]+,20.0,test,CCOCCCN1C(=O)C(O)=C(C(C)=O)C1c1ccc(O)cc1 +525892,CCC(C)NCc1cc(Cl)c(OCc2cccs2)c(OC)c1,340.11325,[M+H]+,20.0,test,CCC(C)NCc1cc(Cl)c(OCc2cccs2)c(OC)c1 +525893,CCC(C)NCc1cc(Cl)c(OCc2cccs2)c(OC)c1,340.11325,[M+H]+,20.0,test,CCC(C)NCc1cc(Cl)c(OCc2cccs2)c(OC)c1 +525894,CCC(C)NCc1cc(Cl)c(OCc2cccs2)c(OC)c1,340.11325,[M+H]+,60.0,test,CCC(C)NCc1cc(Cl)c(OCc2cccs2)c(OC)c1 +525895,CCC(C)NCc1cc(Cl)c(OCc2cccs2)c(OC)c1,340.11325,[M+H]+,15.0,test,CCC(C)NCc1cc(Cl)c(OCc2cccs2)c(OC)c1 +525896,CCC(C)NCc1cc(Cl)c(OCc2cccs2)c(OC)c1,340.11325,[M+H]+,20.0,test,CCC(C)NCc1cc(Cl)c(OCc2cccs2)c(OC)c1 +525897,CCC(C)NCc1cc(Cl)c(OCc2cccs2)c(OC)c1,340.11325,[M+H]+,60.0,test,CCC(C)NCc1cc(Cl)c(OCc2cccs2)c(OC)c1 +525898,CCC(C)NCc1cc(Cl)c(OCc2cccs2)c(OC)c1,340.11325,[M+H]+,15.0,test,CCC(C)NCc1cc(Cl)c(OCc2cccs2)c(OC)c1 +525899,CCC(C)NCc1cc(Cl)c(OCc2cccs2)c(OC)c1,340.11325,[M+H]+,20.0,test,CCC(C)NCc1cc(Cl)c(OCc2cccs2)c(OC)c1 +525900,O=C(CC1CCN(CC2CC2)CC1)c1ccc(F)cc1,276.17582,[M+H]+,20.0,test,O=C(CC1CCN(CC2CC2)CC1)c1ccc(F)cc1 +525901,O=C(CC1CCN(CC2CC2)CC1)c1ccc(F)cc1,276.17582,[M+H]+,20.0,test,O=C(CC1CCN(CC2CC2)CC1)c1ccc(F)cc1 +525902,O=C(CC1CCN(CC2CC2)CC1)c1ccc(F)cc1,276.17582,[M+H]+,60.0,test,O=C(CC1CCN(CC2CC2)CC1)c1ccc(F)cc1 +525903,O=C(CC1CCN(CC2CC2)CC1)c1ccc(F)cc1,276.17582,[M+H]+,20.0,test,O=C(CC1CCN(CC2CC2)CC1)c1ccc(F)cc1 +525904,O=C(CC1CCN(CC2CC2)CC1)c1ccc(F)cc1,276.17582,[M+H]+,45.0,test,O=C(CC1CCN(CC2CC2)CC1)c1ccc(F)cc1 +525905,O=C(CC1CCN(CC2CC2)CC1)c1ccc(F)cc1,276.17582,[M+H]+,60.0,test,O=C(CC1CCN(CC2CC2)CC1)c1ccc(F)cc1 +525906,O=C(CC1CCN(CC2CC2)CC1)c1ccc(F)cc1,276.17582,[M+H]+,20.0,test,O=C(CC1CCN(CC2CC2)CC1)c1ccc(F)cc1 +525907,O=C(CC1CCN(CC2CC2)CC1)c1ccc(F)cc1,276.17582,[M+H]+,45.0,test,O=C(CC1CCN(CC2CC2)CC1)c1ccc(F)cc1 +525908,CCCCC(NC(=O)c1cc2c(OC)ccc(OC)c2[nH]1)C(=O)O,333.1456,[M-H]-,30.0,test,CCCCC(NC(=O)c1cc2c(OC)ccc(OC)c2[nH]1)C(=O)O +525909,CCCCC(NC(=O)c1cc2c(OC)ccc(OC)c2[nH]1)C(=O)O,333.1456,[M-H]-,30.0,test,CCCCC(NC(=O)c1cc2c(OC)ccc(OC)c2[nH]1)C(=O)O +525910,CCCCC(NC(=O)c1cc2c(OC)ccc(OC)c2[nH]1)C(=O)O,333.1456,[M-H]-,20.0,test,CCCCC(NC(=O)c1cc2c(OC)ccc(OC)c2[nH]1)C(=O)O +525911,CCCCC(NC(=O)c1cc2c(OC)ccc(OC)c2[nH]1)C(=O)O,333.1456,[M-H]-,60.0,test,CCCCC(NC(=O)c1cc2c(OC)ccc(OC)c2[nH]1)C(=O)O +525912,CCCCC(NC(=O)c1cc2c(OC)ccc(OC)c2[nH]1)C(=O)O,333.1456,[M-H]-,30.0,test,CCCCC(NC(=O)c1cc2c(OC)ccc(OC)c2[nH]1)C(=O)O +525913,CCC(NC(=O)c1ccc(CNC(=O)C2CCCO2)cc1)C(=O)O,333.1456,[M-H]-,20.0,test,CCC(NC(=O)c1ccc(CNC(=O)C2CCCO2)cc1)C(=O)O +525914,CCC(NC(=O)c1ccc(CNC(=O)C2CCCO2)cc1)C(=O)O,333.1456,[M-H]-,20.0,test,CCC(NC(=O)c1ccc(CNC(=O)C2CCCO2)cc1)C(=O)O +525915,CCC(NC(=O)c1ccc(CNC(=O)C2CCCO2)cc1)C(=O)O,333.1456,[M-H]-,60.0,test,CCC(NC(=O)c1ccc(CNC(=O)C2CCCO2)cc1)C(=O)O +525916,CCC(NC(=O)c1ccc(CNC(=O)C2CCCO2)cc1)C(=O)O,333.1456,[M-H]-,30.0,test,CCC(NC(=O)c1ccc(CNC(=O)C2CCCO2)cc1)C(=O)O +525917,CCC(NC(=O)c1ccc(CNC(=O)C2CCCO2)cc1)C(=O)O,333.1456,[M-H]-,20.0,test,CCC(NC(=O)c1ccc(CNC(=O)C2CCCO2)cc1)C(=O)O +525918,CCCCC(NC(=O)c1cc2c(OC)ccc(OC)c2[nH]1)C(=O)O,335.16015,[M+H]+,20.0,test,CCCCC(NC(=O)c1cc2c(OC)ccc(OC)c2[nH]1)C(=O)O +525919,CCCCC(NC(=O)c1cc2c(OC)ccc(OC)c2[nH]1)C(=O)O,335.16015,[M+H]+,60.0,test,CCCCC(NC(=O)c1cc2c(OC)ccc(OC)c2[nH]1)C(=O)O +525920,CCCCC(NC(=O)c1cc2c(OC)ccc(OC)c2[nH]1)C(=O)O,335.16015,[M+H]+,20.0,test,CCCCC(NC(=O)c1cc2c(OC)ccc(OC)c2[nH]1)C(=O)O +525921,CCCCC(NC(=O)c1cc2c(OC)ccc(OC)c2[nH]1)C(=O)O,335.16015,[M+H]+,20.0,test,CCCCC(NC(=O)c1cc2c(OC)ccc(OC)c2[nH]1)C(=O)O +525922,CCOC(=O)CCC(=O)NCC1CN(c2ccc(C)cc2)C(=O)O1,379.15107,[M+FA]-,20.0,test,CCOC(=O)CCC(=O)NCC1CN(c2ccc(C)cc2)C(=O)O1 +525923,CCOC(=O)CCC(=O)NCC1CN(c2ccc(C)cc2)C(=O)O1,379.15107,[M+FA]-,20.0,test,CCOC(=O)CCC(=O)NCC1CN(c2ccc(C)cc2)C(=O)O1 +525924,CCOC(=O)CCC(=O)NCC1CN(c2ccc(C)cc2)C(=O)O1,379.15107,[M+FA]-,60.0,test,CCOC(=O)CCC(=O)NCC1CN(c2ccc(C)cc2)C(=O)O1 +525925,CCOC(=O)CCC(=O)NCC1CN(c2ccc(C)cc2)C(=O)O1,379.15107,[M+FA]-,15.0,test,CCOC(=O)CCC(=O)NCC1CN(c2ccc(C)cc2)C(=O)O1 +525926,CCOC(=O)CCC(=O)NCC1CN(c2ccc(C)cc2)C(=O)O1,379.15107,[M+FA]-,20.0,test,CCOC(=O)CCC(=O)NCC1CN(c2ccc(C)cc2)C(=O)O1 +525927,CCOC(=O)CCC(=O)NCC1CN(c2ccc(C)cc2)C(=O)O1,335.16015,[M+H]+,20.0,test,CCOC(=O)CCC(=O)NCC1CN(c2ccc(C)cc2)C(=O)O1 +525928,CCOC(=O)CCC(=O)NCC1CN(c2ccc(C)cc2)C(=O)O1,335.16015,[M+H]+,20.0,test,CCOC(=O)CCC(=O)NCC1CN(c2ccc(C)cc2)C(=O)O1 +525929,CCOC(=O)CCC(=O)NCC1CN(c2ccc(C)cc2)C(=O)O1,335.16015,[M+H]+,60.0,test,CCOC(=O)CCC(=O)NCC1CN(c2ccc(C)cc2)C(=O)O1 +525930,CCOC(=O)CCC(=O)NCC1CN(c2ccc(C)cc2)C(=O)O1,335.16015,[M+H]+,15.0,test,CCOC(=O)CCC(=O)NCC1CN(c2ccc(C)cc2)C(=O)O1 +525931,CCOC(=O)CCC(=O)NCC1CN(c2ccc(C)cc2)C(=O)O1,335.16015,[M+H]+,20.0,test,CCOC(=O)CCC(=O)NCC1CN(c2ccc(C)cc2)C(=O)O1 +525932,CCOC(=O)CCC(=O)NCC1CN(c2ccc(C)cc2)C(=O)O1,357.14209,[M+Na]+,20.0,test,CCOC(=O)CCC(=O)NCC1CN(c2ccc(C)cc2)C(=O)O1 +525933,CCOC(=O)CCC(=O)NCC1CN(c2ccc(C)cc2)C(=O)O1,357.14209,[M+Na]+,20.0,test,CCOC(=O)CCC(=O)NCC1CN(c2ccc(C)cc2)C(=O)O1 +525934,CC1(C)SCCN(S(=O)(=O)c2ccc(OCC#CCO)cc2)[C@H]1C(=O)NO,413.08465,[M-H]-,30.0,test,CC1(C)SCCN(S(=O)(=O)c2ccc(OCC#CCO)cc2)[C@H]1C(=O)NO +525935,CC1(C)SCCN(S(=O)(=O)c2ccc(OCC#CCO)cc2)[C@H]1C(=O)NO,413.08465,[M-H]-,30.0,test,CC1(C)SCCN(S(=O)(=O)c2ccc(OCC#CCO)cc2)[C@H]1C(=O)NO +525936,CC1(C)SCCN(S(=O)(=O)c2ccc(OCC#CCO)cc2)[C@H]1C(=O)NO,413.08465,[M-H]-,20.0,test,CC1(C)SCCN(S(=O)(=O)c2ccc(OCC#CCO)cc2)[C@H]1C(=O)NO +525937,CC1(C)SCCN(S(=O)(=O)c2ccc(OCC#CCO)cc2)[C@H]1C(=O)NO,413.08465,[M-H]-,60.0,test,CC1(C)SCCN(S(=O)(=O)c2ccc(OCC#CCO)cc2)[C@H]1C(=O)NO +525938,CC1(C)SCCN(S(=O)(=O)c2ccc(OCC#CCO)cc2)[C@H]1C(=O)NO,413.08465,[M-H]-,30.0,test,CC1(C)SCCN(S(=O)(=O)c2ccc(OCC#CCO)cc2)[C@H]1C(=O)NO +525939,CC1(C)SCCN(S(=O)(=O)c2ccc(OCC#CCO)cc2)[C@H]1C(=O)NO,415.0992,[M+H]+,20.0,test,CC1(C)SCCN(S(=O)(=O)c2ccc(OCC#CCO)cc2)[C@H]1C(=O)NO +525940,CC1(C)SCCN(S(=O)(=O)c2ccc(OCC#CCO)cc2)[C@H]1C(=O)NO,415.0992,[M+H]+,20.0,test,CC1(C)SCCN(S(=O)(=O)c2ccc(OCC#CCO)cc2)[C@H]1C(=O)NO +525941,CC1(C)SCCN(S(=O)(=O)c2ccc(OCC#CCO)cc2)[C@H]1C(=O)NO,415.0992,[M+H]+,60.0,test,CC1(C)SCCN(S(=O)(=O)c2ccc(OCC#CCO)cc2)[C@H]1C(=O)NO +525942,CC1(C)SCCN(S(=O)(=O)c2ccc(OCC#CCO)cc2)[C@H]1C(=O)NO,415.0992,[M+H]+,15.0,test,CC1(C)SCCN(S(=O)(=O)c2ccc(OCC#CCO)cc2)[C@H]1C(=O)NO +525943,CC1(C)SCCN(S(=O)(=O)c2ccc(OCC#CCO)cc2)[C@H]1C(=O)NO,415.0992,[M+H]+,20.0,test,CC1(C)SCCN(S(=O)(=O)c2ccc(OCC#CCO)cc2)[C@H]1C(=O)NO +525944,Cn1nc(-c2ccco2)cc1NC(=O)N1CCOC2(CCCOC2)C1,345.15683,[M-H]-,20.0,test,Cn1nc(-c2ccco2)cc1NC(=O)N1CCOC2(CCCOC2)C1 +525945,Cn1nc(-c2ccco2)cc1NC(=O)N1CCOC2(CCCOC2)C1,345.15683,[M-H]-,20.0,test,Cn1nc(-c2ccco2)cc1NC(=O)N1CCOC2(CCCOC2)C1 +525946,Cn1nc(-c2ccco2)cc1NC(=O)N1CCOC2(CCCOC2)C1,345.15683,[M-H]-,60.0,test,Cn1nc(-c2ccco2)cc1NC(=O)N1CCOC2(CCCOC2)C1 +525947,Cn1nc(-c2ccco2)cc1NC(=O)N1CCOC2(CCCOC2)C1,345.15683,[M-H]-,20.0,test,Cn1nc(-c2ccco2)cc1NC(=O)N1CCOC2(CCCOC2)C1 +525948,Cn1nc(-c2ccco2)cc1NC(=O)N1CCOC2(CCCOC2)C1,345.15683,[M-H]-,45.0,test,Cn1nc(-c2ccco2)cc1NC(=O)N1CCOC2(CCCOC2)C1 +525949,Cn1nc(-c2ccco2)cc1NC(=O)N1CCOC2(CCCOC2)C1,345.15683,[M-H]-,60.0,test,Cn1nc(-c2ccco2)cc1NC(=O)N1CCOC2(CCCOC2)C1 +525950,Cn1nc(-c2ccco2)cc1NC(=O)N1CCOC2(CCCOC2)C1,345.15683,[M-H]-,20.0,test,Cn1nc(-c2ccco2)cc1NC(=O)N1CCOC2(CCCOC2)C1 +525951,Cn1nc(-c2ccco2)cc1NC(=O)N1CCOC2(CCCOC2)C1,345.15683,[M-H]-,45.0,test,Cn1nc(-c2ccco2)cc1NC(=O)N1CCOC2(CCCOC2)C1 +525952,CCn1c(=O)c(=O)[nH]c2c1ccc(C(=O)NCC1CN(C)CCO1)c2,345.15683,[M-H]-,20.0,test,CCn1c(=O)c(=O)[nH]c2cc(C(=O)NCC3CN(C)CCO3)ccc21 +525953,CCn1c(=O)c(=O)[nH]c2c1ccc(C(=O)NCC1CN(C)CCO1)c2,345.15683,[M-H]-,20.0,test,CCn1c(=O)c(=O)[nH]c2cc(C(=O)NCC3CN(C)CCO3)ccc21 +525954,CCn1c(=O)c(=O)[nH]c2c1ccc(C(=O)NCC1CN(C)CCO1)c2,345.15683,[M-H]-,60.0,test,CCn1c(=O)c(=O)[nH]c2cc(C(=O)NCC3CN(C)CCO3)ccc21 +525955,CCn1c(=O)c(=O)[nH]c2c1ccc(C(=O)NCC1CN(C)CCO1)c2,345.15683,[M-H]-,20.0,test,CCn1c(=O)c(=O)[nH]c2cc(C(=O)NCC3CN(C)CCO3)ccc21 +525956,CCn1c(=O)c(=O)[nH]c2c1ccc(C(=O)NCC1CN(C)CCO1)c2,345.15683,[M-H]-,45.0,test,CCn1c(=O)c(=O)[nH]c2cc(C(=O)NCC3CN(C)CCO3)ccc21 +525957,CCOc1ccc(OCC(=O)N2CCC(n3cn[nH]c3=O)CC2)cc1,347.17138,[M+H]+,20.0,test,CCOc1ccc(OCC(=O)N2CCC(n3cn[nH]c3=O)CC2)cc1 +525958,CCOc1ccc(OCC(=O)N2CCC(n3cn[nH]c3=O)CC2)cc1,347.17138,[M+H]+,20.0,test,CCOc1ccc(OCC(=O)N2CCC(n3cn[nH]c3=O)CC2)cc1 +525959,CCOc1ccc(OCC(=O)N2CCC(n3cn[nH]c3=O)CC2)cc1,347.17138,[M+H]+,60.0,test,CCOc1ccc(OCC(=O)N2CCC(n3cn[nH]c3=O)CC2)cc1 +525960,CCOc1ccc(OCC(=O)N2CCC(n3cn[nH]c3=O)CC2)cc1,347.17138,[M+H]+,15.0,test,CCOc1ccc(OCC(=O)N2CCC(n3cn[nH]c3=O)CC2)cc1 +525961,CCOc1ccc(OCC(=O)N2CCC(n3cn[nH]c3=O)CC2)cc1,347.17138,[M+H]+,20.0,test,CCOc1ccc(OCC(=O)N2CCC(n3cn[nH]c3=O)CC2)cc1 +525962,CCn1c(=O)c(=O)[nH]c2c1ccc(C(=O)NCC1CN(C)CCO1)c2,347.17138,[M+H]+,20.0,test,CCn1c(=O)c(=O)[nH]c2cc(C(=O)NCC3CN(C)CCO3)ccc21 +525963,CCn1c(=O)c(=O)[nH]c2c1ccc(C(=O)NCC1CN(C)CCO1)c2,347.17138,[M+H]+,20.0,test,CCn1c(=O)c(=O)[nH]c2cc(C(=O)NCC3CN(C)CCO3)ccc21 +525964,CCn1c(=O)c(=O)[nH]c2c1ccc(C(=O)NCC1CN(C)CCO1)c2,347.17138,[M+H]+,60.0,test,CCn1c(=O)c(=O)[nH]c2cc(C(=O)NCC3CN(C)CCO3)ccc21 +525965,CCn1c(=O)c(=O)[nH]c2c1ccc(C(=O)NCC1CN(C)CCO1)c2,347.17138,[M+H]+,30.0,test,CCn1c(=O)c(=O)[nH]c2cc(C(=O)NCC3CN(C)CCO3)ccc21 +525966,CCn1c(=O)c(=O)[nH]c2c1ccc(C(=O)NCC1CN(C)CCO1)c2,347.17138,[M+H]+,20.0,test,CCn1c(=O)c(=O)[nH]c2cc(C(=O)NCC3CN(C)CCO3)ccc21 +525967,CCn1c(=O)c(=O)[nH]c2c1ccc(C(=O)NCC1CN(C)CCO1)c2,347.17138,[M+H]+,60.0,test,CCn1c(=O)c(=O)[nH]c2cc(C(=O)NCC3CN(C)CCO3)ccc21 +525968,CCn1c(=O)c(=O)[nH]c2c1ccc(C(=O)NCC1CN(C)CCO1)c2,347.17138,[M+H]+,30.0,test,CCn1c(=O)c(=O)[nH]c2cc(C(=O)NCC3CN(C)CCO3)ccc21 +525969,CCn1c(=O)c(=O)[nH]c2c1ccc(C(=O)NCC1CN(C)CCO1)c2,347.17138,[M+H]+,20.0,test,CCn1c(=O)c(=O)[nH]c2cc(C(=O)NCC3CN(C)CCO3)ccc21 +525970,Cn1nc(-c2ccco2)cc1NC(=O)N1CCOC2(CCCOC2)C1,347.17138,[M+H]+,20.0,test,Cn1nc(-c2ccco2)cc1NC(=O)N1CCOC2(CCCOC2)C1 +525971,Cn1nc(-c2ccco2)cc1NC(=O)N1CCOC2(CCCOC2)C1,347.17138,[M+H]+,20.0,test,Cn1nc(-c2ccco2)cc1NC(=O)N1CCOC2(CCCOC2)C1 +525972,Cn1nc(-c2ccco2)cc1NC(=O)N1CCOC2(CCCOC2)C1,347.17138,[M+H]+,60.0,test,Cn1nc(-c2ccco2)cc1NC(=O)N1CCOC2(CCCOC2)C1 +525973,Cn1nc(-c2ccco2)cc1NC(=O)N1CCOC2(CCCOC2)C1,347.17138,[M+H]+,30.0,test,Cn1nc(-c2ccco2)cc1NC(=O)N1CCOC2(CCCOC2)C1 +525974,Cn1nc(-c2ccco2)cc1NC(=O)N1CCOC2(CCCOC2)C1,347.17138,[M+H]+,20.0,test,Cn1nc(-c2ccco2)cc1NC(=O)N1CCOC2(CCCOC2)C1 +525975,Cn1nc(-c2ccco2)cc1NC(=O)N1CCOC2(CCCOC2)C1,347.17138,[M+H]+,60.0,test,Cn1nc(-c2ccco2)cc1NC(=O)N1CCOC2(CCCOC2)C1 +525976,Cn1nc(-c2ccco2)cc1NC(=O)N1CCOC2(CCCOC2)C1,347.17138,[M+H]+,30.0,test,Cn1nc(-c2ccco2)cc1NC(=O)N1CCOC2(CCCOC2)C1 +525977,Cn1nc(-c2ccco2)cc1NC(=O)N1CCOC2(CCCOC2)C1,347.17138,[M+H]+,20.0,test,Cn1nc(-c2ccco2)cc1NC(=O)N1CCOC2(CCCOC2)C1 +525978,Cc1nc(COc2ccccc2C(=O)NCC2CN(C)CCO2)no1,347.17138,[M+H]+,20.0,test,Cc1nc(COc2ccccc2C(=O)NCC2CN(C)CCO2)no1 +525979,Cc1nc(COc2ccccc2C(=O)NCC2CN(C)CCO2)no1,347.17138,[M+H]+,20.0,test,Cc1nc(COc2ccccc2C(=O)NCC2CN(C)CCO2)no1 +525980,Cc1nc(COc2ccccc2C(=O)NCC2CN(C)CCO2)no1,347.17138,[M+H]+,60.0,test,Cc1nc(COc2ccccc2C(=O)NCC2CN(C)CCO2)no1 +525981,Cc1nc(COc2ccccc2C(=O)NCC2CN(C)CCO2)no1,347.17138,[M+H]+,30.0,test,Cc1nc(COc2ccccc2C(=O)NCC2CN(C)CCO2)no1 +525982,Cc1nc(COc2ccccc2C(=O)NCC2CN(C)CCO2)no1,347.17138,[M+H]+,20.0,test,Cc1nc(COc2ccccc2C(=O)NCC2CN(C)CCO2)no1 +525983,Cc1nc(COc2ccccc2C(=O)NCC2CN(C)CCO2)no1,347.17138,[M+H]+,60.0,test,Cc1nc(COc2ccccc2C(=O)NCC2CN(C)CCO2)no1 +525984,Cc1nc(COc2ccccc2C(=O)NCC2CN(C)CCO2)no1,347.17138,[M+H]+,30.0,test,Cc1nc(COc2ccccc2C(=O)NCC2CN(C)CCO2)no1 +525985,Cc1nc(COc2ccccc2C(=O)NCC2CN(C)CCO2)no1,347.17138,[M+H]+,20.0,test,Cc1nc(COc2ccccc2C(=O)NCC2CN(C)CCO2)no1 +525986,Cc1c2ccn(CC(=O)N[C@H](CCCNC(N)=O)C(=O)O)c2ccc1,345.15683,[M-H]-,20.0,test,Cc1cccc2c1ccn2CC(=O)N[C@H](CCCNC(N)=O)C(=O)O +525987,Cc1c2ccn(CC(=O)N[C@H](CCCNC(N)=O)C(=O)O)c2ccc1,345.15683,[M-H]-,20.0,test,Cc1cccc2c1ccn2CC(=O)N[C@H](CCCNC(N)=O)C(=O)O +525988,Cc1c2ccn(CC(=O)N[C@H](CCCNC(N)=O)C(=O)O)c2ccc1,345.15683,[M-H]-,60.0,test,Cc1cccc2c1ccn2CC(=O)N[C@H](CCCNC(N)=O)C(=O)O +525989,Cc1c2ccn(CC(=O)N[C@H](CCCNC(N)=O)C(=O)O)c2ccc1,345.15683,[M-H]-,30.0,test,Cc1cccc2c1ccn2CC(=O)N[C@H](CCCNC(N)=O)C(=O)O +525990,Cc1c2ccn(CC(=O)N[C@H](CCCNC(N)=O)C(=O)O)c2ccc1,345.15683,[M-H]-,20.0,test,Cc1cccc2c1ccn2CC(=O)N[C@H](CCCNC(N)=O)C(=O)O +525991,Cc1c2ccn(CC(=O)N[C@H](CCCNC(N)=O)C(=O)O)c2ccc1,347.17138,[M+H]+,20.0,test,Cc1cccc2c1ccn2CC(=O)N[C@H](CCCNC(N)=O)C(=O)O +525992,Cc1c2ccn(CC(=O)N[C@H](CCCNC(N)=O)C(=O)O)c2ccc1,347.17138,[M+H]+,20.0,test,Cc1cccc2c1ccn2CC(=O)N[C@H](CCCNC(N)=O)C(=O)O +525993,Cc1c2ccn(CC(=O)N[C@H](CCCNC(N)=O)C(=O)O)c2ccc1,347.17138,[M+H]+,60.0,test,Cc1cccc2c1ccn2CC(=O)N[C@H](CCCNC(N)=O)C(=O)O +525994,Cc1c2ccn(CC(=O)N[C@H](CCCNC(N)=O)C(=O)O)c2ccc1,347.17138,[M+H]+,15.0,test,Cc1cccc2c1ccn2CC(=O)N[C@H](CCCNC(N)=O)C(=O)O +525995,Cc1c2ccn(CC(=O)N[C@H](CCCNC(N)=O)C(=O)O)c2ccc1,347.17138,[M+H]+,20.0,test,Cc1cccc2c1ccn2CC(=O)N[C@H](CCCNC(N)=O)C(=O)O +525996,O=C(NCc1ccco1)N1CCCC(OCc2nc(C3CC3)no2)C1,347.17138,[M+H]+,20.0,test,O=C(NCc1ccco1)N1CCCC(OCc2nc(C3CC3)no2)C1 +525997,O=C(NCc1ccco1)N1CCCC(OCc2nc(C3CC3)no2)C1,347.17138,[M+H]+,20.0,test,O=C(NCc1ccco1)N1CCCC(OCc2nc(C3CC3)no2)C1 +525998,O=C(NCc1ccco1)N1CCCC(OCc2nc(C3CC3)no2)C1,347.17138,[M+H]+,60.0,test,O=C(NCc1ccco1)N1CCCC(OCc2nc(C3CC3)no2)C1 +525999,O=C(NCc1ccco1)N1CCCC(OCc2nc(C3CC3)no2)C1,347.17138,[M+H]+,15.0,test,O=C(NCc1ccco1)N1CCCC(OCc2nc(C3CC3)no2)C1 +526000,O=C(NCc1ccco1)N1CCCC(OCc2nc(C3CC3)no2)C1,347.17138,[M+H]+,20.0,test,O=C(NCc1ccco1)N1CCCC(OCc2nc(C3CC3)no2)C1 +526001,CCOc1nn(CC)cc1C(=O)N1CCN(C(=O)c2ccco2)CC1,347.17138,[M+H]+,20.0,test,CCOc1nn(CC)cc1C(=O)N1CCN(C(=O)c2ccco2)CC1 +526002,CCOc1nn(CC)cc1C(=O)N1CCN(C(=O)c2ccco2)CC1,347.17138,[M+H]+,20.0,test,CCOc1nn(CC)cc1C(=O)N1CCN(C(=O)c2ccco2)CC1 +526003,CCOc1nn(CC)cc1C(=O)N1CCN(C(=O)c2ccco2)CC1,347.17138,[M+H]+,30.0,test,CCOc1nn(CC)cc1C(=O)N1CCN(C(=O)c2ccco2)CC1 +526004,CCOc1nn(CC)cc1C(=O)N1CCN(C(=O)c2ccco2)CC1,347.17138,[M+H]+,60.0,test,CCOc1nn(CC)cc1C(=O)N1CCN(C(=O)c2ccco2)CC1 +526005,CCOc1nn(CC)cc1C(=O)N1CCN(C(=O)c2ccco2)CC1,347.17138,[M+H]+,15.0,test,CCOc1nn(CC)cc1C(=O)N1CCN(C(=O)c2ccco2)CC1 +526006,CCOc1nn(CC)cc1C(=O)N1CCN(C(=O)c2ccco2)CC1,347.17138,[M+H]+,20.0,test,CCOc1nn(CC)cc1C(=O)N1CCN(C(=O)c2ccco2)CC1 +526007,CCOc1nn(CC)cc1C(=O)N1CCN(C(=O)c2ccco2)CC1,347.17138,[M+H]+,60.0,test,CCOc1nn(CC)cc1C(=O)N1CCN(C(=O)c2ccco2)CC1 +526008,CCOc1nn(CC)cc1C(=O)N1CCN(C(=O)c2ccco2)CC1,347.17138,[M+H]+,20.0,test,CCOc1nn(CC)cc1C(=O)N1CCN(C(=O)c2ccco2)CC1 +526009,CCc1cnc(OC2CCN(C(=O)CN3C(=O)CCC3=O)CC2)nc1,347.17138,[M+H]+,20.0,test,CCc1cnc(OC2CCN(C(=O)CN3C(=O)CCC3=O)CC2)nc1 +526010,CCc1cnc(OC2CCN(C(=O)CN3C(=O)CCC3=O)CC2)nc1,347.17138,[M+H]+,20.0,test,CCc1cnc(OC2CCN(C(=O)CN3C(=O)CCC3=O)CC2)nc1 +526011,CCc1cnc(OC2CCN(C(=O)CN3C(=O)CCC3=O)CC2)nc1,347.17138,[M+H]+,60.0,test,CCc1cnc(OC2CCN(C(=O)CN3C(=O)CCC3=O)CC2)nc1 +526012,CCc1cnc(OC2CCN(C(=O)CN3C(=O)CCC3=O)CC2)nc1,347.17138,[M+H]+,30.0,test,CCc1cnc(OC2CCN(C(=O)CN3C(=O)CCC3=O)CC2)nc1 +526013,CCc1cnc(OC2CCN(C(=O)CN3C(=O)CCC3=O)CC2)nc1,347.17138,[M+H]+,20.0,test,CCc1cnc(OC2CCN(C(=O)CN3C(=O)CCC3=O)CC2)nc1 +526014,CCc1cnc(OC2CCN(C(=O)CN3C(=O)CCC3=O)CC2)nc1,347.17138,[M+H]+,30.0,test,CCc1cnc(OC2CCN(C(=O)CN3C(=O)CCC3=O)CC2)nc1 +526015,CCc1cnc(OC2CCN(C(=O)CN3C(=O)CCC3=O)CC2)nc1,347.17138,[M+H]+,20.0,test,CCc1cnc(OC2CCN(C(=O)CN3C(=O)CCC3=O)CC2)nc1 +526016,CCc1cnc(OC2CCN(C(=O)CN3C(=O)CCC3=O)CC2)nc1,347.17138,[M+H]+,60.0,test,CCc1cnc(OC2CCN(C(=O)CN3C(=O)CCC3=O)CC2)nc1 +526017,CCOc1ncc(NC(=O)c2ccc(OC)c(OC)c2)c(N(C)C)n1,347.17138,[M+H]+,20.0,test,CCOc1ncc(NC(=O)c2ccc(OC)c(OC)c2)c(N(C)C)n1 +526018,CCOc1ncc(NC(=O)c2ccc(OC)c(OC)c2)c(N(C)C)n1,347.17138,[M+H]+,20.0,test,CCOc1ncc(NC(=O)c2ccc(OC)c(OC)c2)c(N(C)C)n1 +526019,CCOc1ncc(NC(=O)c2ccc(OC)c(OC)c2)c(N(C)C)n1,347.17138,[M+H]+,45.0,test,CCOc1ncc(NC(=O)c2ccc(OC)c(OC)c2)c(N(C)C)n1 +526020,CCOc1ncc(NC(=O)c2ccc(OC)c(OC)c2)c(N(C)C)n1,347.17138,[M+H]+,60.0,test,CCOc1ncc(NC(=O)c2ccc(OC)c(OC)c2)c(N(C)C)n1 +526021,CCOc1ncc(NC(=O)c2ccc(OC)c(OC)c2)c(N(C)C)n1,347.17138,[M+H]+,20.0,test,CCOc1ncc(NC(=O)c2ccc(OC)c(OC)c2)c(N(C)C)n1 +526022,CCOc1ncc(NC(=O)c2ccc(OC)c(OC)c2)c(N(C)C)n1,347.17138,[M+H]+,45.0,test,CCOc1ncc(NC(=O)c2ccc(OC)c(OC)c2)c(N(C)C)n1 +526023,CCOc1ncc(NC(=O)c2ccc(OC)c(OC)c2)c(N(C)C)n1,347.17138,[M+H]+,60.0,test,CCOc1ncc(NC(=O)c2ccc(OC)c(OC)c2)c(N(C)C)n1 +526024,CCOc1ncc(NC(=O)c2ccc(OC)c(OC)c2)c(N(C)C)n1,347.17138,[M+H]+,20.0,test,CCOc1ncc(NC(=O)c2ccc(OC)c(OC)c2)c(N(C)C)n1 +526025,COC1CCCC(C)OC(=O)Cc2c(C(=O)C1)c(O)cc(O)c2,321.13436,[M-H]-,20.0,test,COC1CCCC(C)OC(=O)Cc2cc(O)cc(O)c2C(=O)C1 +526026,COC1CCCC(C)OC(=O)Cc2c(C(=O)C1)c(O)cc(O)c2,321.13436,[M-H]-,20.0,test,COC1CCCC(C)OC(=O)Cc2cc(O)cc(O)c2C(=O)C1 +526027,COC1CCCC(C)OC(=O)Cc2c(C(=O)C1)c(O)cc(O)c2,321.13436,[M-H]-,60.0,test,COC1CCCC(C)OC(=O)Cc2cc(O)cc(O)c2C(=O)C1 +526028,COC1CCCC(C)OC(=O)Cc2c(C(=O)C1)c(O)cc(O)c2,321.13436,[M-H]-,20.0,test,COC1CCCC(C)OC(=O)Cc2cc(O)cc(O)c2C(=O)C1 +526029,COC1CCCC(C)OC(=O)Cc2c(C(=O)C1)c(O)cc(O)c2,321.13436,[M-H]-,45.0,test,COC1CCCC(C)OC(=O)Cc2cc(O)cc(O)c2C(=O)C1 +526030,COC1(C)C(O)C(=O)C(C)=C(Oc2cc(C)cc(O)c2C)C1O,321.13436,[M-H]-,20.0,test,COC1(C)C(O)C(=O)C(C)=C(Oc2cc(C)cc(O)c2C)C1O +526031,COC1(C)C(O)C(=O)C(C)=C(Oc2cc(C)cc(O)c2C)C1O,321.13436,[M-H]-,20.0,test,COC1(C)C(O)C(=O)C(C)=C(Oc2cc(C)cc(O)c2C)C1O +526032,COC1(C)C(O)C(=O)C(C)=C(Oc2cc(C)cc(O)c2C)C1O,321.13436,[M-H]-,60.0,test,COC1(C)C(O)C(=O)C(C)=C(Oc2cc(C)cc(O)c2C)C1O +526033,COC1(C)C(O)C(=O)C(C)=C(Oc2cc(C)cc(O)c2C)C1O,321.13436,[M-H]-,30.0,test,COC1(C)C(O)C(=O)C(C)=C(Oc2cc(C)cc(O)c2C)C1O +526034,COC1(C)C(O)C(=O)C(C)=C(Oc2cc(C)cc(O)c2C)C1O,321.13436,[M-H]-,20.0,test,COC1(C)C(O)C(=O)C(C)=C(Oc2cc(C)cc(O)c2C)C1O +526035,C=C1CCC2C(OC(=O)C2(O)COC(C)=O)C2C(=C)C(O)CC12,340.17546,[M+NH4]+,20.0,test,C=C1CCC2C(OC(=O)C2(O)COC(C)=O)C2C(=C)C(O)CC12 +526036,C=C1CCC2C(OC(=O)C2(O)COC(C)=O)C2C(=C)C(O)CC12,340.17546,[M+NH4]+,20.0,test,C=C1CCC2C(OC(=O)C2(O)COC(C)=O)C2C(=C)C(O)CC12 +526037,C=C1CCC2C(OC(=O)C2(O)COC(C)=O)C2C(=C)C(O)CC12,340.17546,[M+NH4]+,30.0,test,C=C1CCC2C(OC(=O)C2(O)COC(C)=O)C2C(=C)C(O)CC12 +526038,C=C1CCC2C(OC(=O)C2(O)COC(C)=O)C2C(=C)C(O)CC12,340.17546,[M+NH4]+,60.0,test,C=C1CCC2C(OC(=O)C2(O)COC(C)=O)C2C(=C)C(O)CC12 +526039,C=C1CCC2C(OC(=O)C2(O)COC(C)=O)C2C(=C)C(O)CC12,340.17546,[M+NH4]+,15.0,test,C=C1CCC2C(OC(=O)C2(O)COC(C)=O)C2C(=C)C(O)CC12 +526040,C=C1CCC2C(OC(=O)C2(O)COC(C)=O)C2C(=C)C(O)CC12,340.17546,[M+NH4]+,20.0,test,C=C1CCC2C(OC(=O)C2(O)COC(C)=O)C2C(=C)C(O)CC12 +526041,C=C1CCC2C(OC(=O)C2(O)COC(C)=O)C2C(=C)C(O)CC12,340.17546,[M+NH4]+,60.0,test,C=C1CCC2C(OC(=O)C2(O)COC(C)=O)C2C(=C)C(O)CC12 +526042,C=C1CCC2C(OC(=O)C2(O)COC(C)=O)C2C(=C)C(O)CC12,340.17546,[M+NH4]+,20.0,test,C=C1CCC2C(OC(=O)C2(O)COC(C)=O)C2C(=C)C(O)CC12 +526043,COc1cc2oc(=O)ccc2c(OC)c1C[C@@H](O)C(C)(C)OC,323.14891,[M+H]+,20.0,test,COc1cc2oc(=O)ccc2c(OC)c1C[C@@H](O)C(C)(C)OC +526044,COc1cc2oc(=O)ccc2c(OC)c1C[C@@H](O)C(C)(C)OC,323.14891,[M+H]+,20.0,test,COc1cc2oc(=O)ccc2c(OC)c1C[C@@H](O)C(C)(C)OC +526045,COc1cc2oc(=O)ccc2c(OC)c1C[C@@H](O)C(C)(C)OC,323.14891,[M+H]+,45.0,test,COc1cc2oc(=O)ccc2c(OC)c1C[C@@H](O)C(C)(C)OC +526046,COc1cc2oc(=O)ccc2c(OC)c1C[C@@H](O)C(C)(C)OC,323.14891,[M+H]+,60.0,test,COc1cc2oc(=O)ccc2c(OC)c1C[C@@H](O)C(C)(C)OC +526047,COc1cc2oc(=O)ccc2c(OC)c1C[C@@H](O)C(C)(C)OC,323.14891,[M+H]+,20.0,test,COc1cc2oc(=O)ccc2c(OC)c1C[C@@H](O)C(C)(C)OC +526048,COc1cc2oc(=O)ccc2c(OC)c1C[C@@H](O)C(C)(C)OC,323.14891,[M+H]+,60.0,test,COc1cc2oc(=O)ccc2c(OC)c1C[C@@H](O)C(C)(C)OC +526049,COc1cc2oc(=O)ccc2c(OC)c1C[C@@H](O)C(C)(C)OC,323.14891,[M+H]+,45.0,test,COc1cc2oc(=O)ccc2c(OC)c1C[C@@H](O)C(C)(C)OC +526050,COc1cc2oc(=O)ccc2c(OC)c1C[C@@H](O)C(C)(C)OC,323.14891,[M+H]+,20.0,test,COc1cc2oc(=O)ccc2c(OC)c1C[C@@H](O)C(C)(C)OC +526051,Cc1c(Br)c(NC2CCC(O)CC2)nc(-n2c(C)ccc2C)n1,379.1128,[M+H]+,20.0,test,Cc1nc(-n2c(C)ccc2C)nc(NC2CCC(O)CC2)c1Br +526052,Cc1c(Br)c(NC2CCC(O)CC2)nc(-n2c(C)ccc2C)n1,379.1128,[M+H]+,20.0,test,Cc1nc(-n2c(C)ccc2C)nc(NC2CCC(O)CC2)c1Br +526053,Cc1c(Br)c(NC2CCC(O)CC2)nc(-n2c(C)ccc2C)n1,379.1128,[M+H]+,60.0,test,Cc1nc(-n2c(C)ccc2C)nc(NC2CCC(O)CC2)c1Br +526054,Cc1c(Br)c(NC2CCC(O)CC2)nc(-n2c(C)ccc2C)n1,379.1128,[M+H]+,20.0,test,Cc1nc(-n2c(C)ccc2C)nc(NC2CCC(O)CC2)c1Br +526055,Cc1c(Br)c(NC2CCC(O)CC2)nc(-n2c(C)ccc2C)n1,379.1128,[M+H]+,45.0,test,Cc1nc(-n2c(C)ccc2C)nc(NC2CCC(O)CC2)c1Br +526056,Cc1c(Br)c(NC2CCC(O)CC2)nc(-n2c(C)ccc2C)n1,379.1128,[M+H]+,60.0,test,Cc1nc(-n2c(C)ccc2C)nc(NC2CCC(O)CC2)c1Br +526057,Cc1c(Br)c(NC2CCC(O)CC2)nc(-n2c(C)ccc2C)n1,379.1128,[M+H]+,20.0,test,Cc1nc(-n2c(C)ccc2C)nc(NC2CCC(O)CC2)c1Br +526058,Cc1c(Br)c(NC2CCC(O)CC2)nc(-n2c(C)ccc2C)n1,379.1128,[M+H]+,45.0,test,Cc1nc(-n2c(C)ccc2C)nc(NC2CCC(O)CC2)c1Br +526059,CC(CN1C(C)CCCC1C)OC(=O)c1c(Cl)cc(Cl)cc1,344.11786,[M+H]+,20.0,test,CC(CN1C(C)CCCC1C)OC(=O)c1ccc(Cl)cc1Cl +526060,CC(CN1C(C)CCCC1C)OC(=O)c1c(Cl)cc(Cl)cc1,344.11786,[M+H]+,20.0,test,CC(CN1C(C)CCCC1C)OC(=O)c1ccc(Cl)cc1Cl +526061,CC(CN1C(C)CCCC1C)OC(=O)c1c(Cl)cc(Cl)cc1,344.11786,[M+H]+,60.0,test,CC(CN1C(C)CCCC1C)OC(=O)c1ccc(Cl)cc1Cl +526062,CC(CN1C(C)CCCC1C)OC(=O)c1c(Cl)cc(Cl)cc1,344.11786,[M+H]+,20.0,test,CC(CN1C(C)CCCC1C)OC(=O)c1ccc(Cl)cc1Cl +526063,CC(CN1C(C)CCCC1C)OC(=O)c1c(Cl)cc(Cl)cc1,344.11786,[M+H]+,45.0,test,CC(CN1C(C)CCCC1C)OC(=O)c1ccc(Cl)cc1Cl +526064,CC(CN1C(C)CCCC1C)OC(=O)c1c(Cl)cc(Cl)cc1,344.11786,[M+H]+,60.0,test,CC(CN1C(C)CCCC1C)OC(=O)c1ccc(Cl)cc1Cl +526065,CC(CN1C(C)CCCC1C)OC(=O)c1c(Cl)cc(Cl)cc1,344.11786,[M+H]+,20.0,test,CC(CN1C(C)CCCC1C)OC(=O)c1ccc(Cl)cc1Cl +526066,CC(CN1C(C)CCCC1C)OC(=O)c1c(Cl)cc(Cl)cc1,344.11786,[M+H]+,45.0,test,CC(CN1C(C)CCCC1C)OC(=O)c1ccc(Cl)cc1Cl +526067,CC(CN1C(C)CCCC1C)OC(=O)c1ccc(Cl)cc1Cl,344.11786,[M+H]+,20.0,test,CC(CN1C(C)CCCC1C)OC(=O)c1ccc(Cl)cc1Cl +526068,CC(CN1C(C)CCCC1C)OC(=O)c1ccc(Cl)cc1Cl,344.11786,[M+H]+,20.0,test,CC(CN1C(C)CCCC1C)OC(=O)c1ccc(Cl)cc1Cl +526069,CC(CN1C(C)CCCC1C)OC(=O)c1ccc(Cl)cc1Cl,344.11786,[M+H]+,45.0,test,CC(CN1C(C)CCCC1C)OC(=O)c1ccc(Cl)cc1Cl +526070,CC(CN1C(C)CCCC1C)OC(=O)c1ccc(Cl)cc1Cl,344.11786,[M+H]+,60.0,test,CC(CN1C(C)CCCC1C)OC(=O)c1ccc(Cl)cc1Cl +526071,CC(CN1C(C)CCCC1C)OC(=O)c1ccc(Cl)cc1Cl,344.11786,[M+H]+,20.0,test,CC(CN1C(C)CCCC1C)OC(=O)c1ccc(Cl)cc1Cl +526072,CC(CN1C(C)CCCC1C)OC(=O)c1ccc(Cl)cc1Cl,344.11786,[M+H]+,20.0,test,CC(CN1C(C)CCCC1C)OC(=O)c1ccc(Cl)cc1Cl +526073,CC(CN1C(C)CCCC1C)OC(=O)c1ccc(Cl)cc1Cl,344.11786,[M+H]+,45.0,test,CC(CN1C(C)CCCC1C)OC(=O)c1ccc(Cl)cc1Cl +526074,CC(CN1C(C)CCCC1C)OC(=O)c1ccc(Cl)cc1Cl,344.11786,[M+H]+,60.0,test,CC(CN1C(C)CCCC1C)OC(=O)c1ccc(Cl)cc1Cl +526075,CC1CC(C)CN(C(=O)CCCOc2ccc(Cl)cc2Cl)C1,344.11786,[M+H]+,20.0,test,CC1CC(C)CN(C(=O)CCCOc2ccc(Cl)cc2Cl)C1 +526076,CC1CC(C)CN(C(=O)CCCOc2ccc(Cl)cc2Cl)C1,344.11786,[M+H]+,20.0,test,CC1CC(C)CN(C(=O)CCCOc2ccc(Cl)cc2Cl)C1 +526077,CC1CC(C)CN(C(=O)CCCOc2ccc(Cl)cc2Cl)C1,344.11786,[M+H]+,60.0,test,CC1CC(C)CN(C(=O)CCCOc2ccc(Cl)cc2Cl)C1 +526078,CC1CC(C)CN(C(=O)CCCOc2ccc(Cl)cc2Cl)C1,344.11786,[M+H]+,30.0,test,CC1CC(C)CN(C(=O)CCCOc2ccc(Cl)cc2Cl)C1 +526079,CC1CC(C)CN(C(=O)CCCOc2ccc(Cl)cc2Cl)C1,344.11786,[M+H]+,20.0,test,CC1CC(C)CN(C(=O)CCCOc2ccc(Cl)cc2Cl)C1 +526080,CC1CC(C)CN(C(=O)CCCOc2ccc(Cl)cc2Cl)C1,344.11786,[M+H]+,30.0,test,CC1CC(C)CN(C(=O)CCCOc2ccc(Cl)cc2Cl)C1 +526081,CC1CC(C)CN(C(=O)CCCOc2ccc(Cl)cc2Cl)C1,344.11786,[M+H]+,20.0,test,CC1CC(C)CN(C(=O)CCCOc2ccc(Cl)cc2Cl)C1 +526082,CC1CC(C)CN(C(=O)CCCOc2ccc(Cl)cc2Cl)C1,344.11786,[M+H]+,60.0,test,CC1CC(C)CN(C(=O)CCCOc2ccc(Cl)cc2Cl)C1 +526083,O=C(CCCOc1ccc(Cl)cc1Cl)NC1CCCCCC1,344.11786,[M+H]+,20.0,test,O=C(CCCOc1ccc(Cl)cc1Cl)NC1CCCCCC1 +526084,O=C(CCCOc1ccc(Cl)cc1Cl)NC1CCCCCC1,344.11786,[M+H]+,20.0,test,O=C(CCCOc1ccc(Cl)cc1Cl)NC1CCCCCC1 +526085,O=C(CCCOc1ccc(Cl)cc1Cl)NC1CCCCCC1,344.11786,[M+H]+,60.0,test,O=C(CCCOc1ccc(Cl)cc1Cl)NC1CCCCCC1 +526086,O=C(CCCOc1ccc(Cl)cc1Cl)NC1CCCCCC1,344.11786,[M+H]+,30.0,test,O=C(CCCOc1ccc(Cl)cc1Cl)NC1CCCCCC1 +526087,O=C(CCCOc1ccc(Cl)cc1Cl)NC1CCCCCC1,344.11786,[M+H]+,20.0,test,O=C(CCCOc1ccc(Cl)cc1Cl)NC1CCCCCC1 +526088,CCC(NC(=O)N1C2CCC1C(CO)C2)c1ccc(Cl)cc1,321.13753,[M-H]-,20.0,test,CCC(NC(=O)N1C2CCC1C(CO)C2)c1ccc(Cl)cc1 +526089,CCC(NC(=O)N1C2CCC1C(CO)C2)c1ccc(Cl)cc1,321.13753,[M-H]-,20.0,test,CCC(NC(=O)N1C2CCC1C(CO)C2)c1ccc(Cl)cc1 +526090,CCC(NC(=O)N1C2CCC1C(CO)C2)c1ccc(Cl)cc1,321.13753,[M-H]-,60.0,test,CCC(NC(=O)N1C2CCC1C(CO)C2)c1ccc(Cl)cc1 +526091,CCC(NC(=O)N1C2CCC1C(CO)C2)c1ccc(Cl)cc1,321.13753,[M-H]-,30.0,test,CCC(NC(=O)N1C2CCC1C(CO)C2)c1ccc(Cl)cc1 +526092,CCC(NC(=O)N1C2CCC1C(CO)C2)c1ccc(Cl)cc1,321.13753,[M-H]-,20.0,test,CCC(NC(=O)N1C2CCC1C(CO)C2)c1ccc(Cl)cc1 +526093,CCC(NC(=O)N1C2CCC1C(CO)C2)c1ccc(Cl)cc1,357.11421,[M+Cl]-,20.0,test,CCC(NC(=O)N1C2CCC1C(CO)C2)c1ccc(Cl)cc1 +526094,CCC(NC(=O)N1C2CCC1C(CO)C2)c1ccc(Cl)cc1,357.11421,[M+Cl]-,15.0,test,CCC(NC(=O)N1C2CCC1C(CO)C2)c1ccc(Cl)cc1 +526095,CCC(NC(=O)N1C2CCC1C(CO)C2)c1ccc(Cl)cc1,357.11421,[M+Cl]-,20.0,test,CCC(NC(=O)N1C2CCC1C(CO)C2)c1ccc(Cl)cc1 +526096,CCC(NC(=O)N1C2CCC1C(CO)C2)c1ccc(Cl)cc1,367.14301,[M+FA]-,20.0,test,CCC(NC(=O)N1C2CCC1C(CO)C2)c1ccc(Cl)cc1 +526097,CCC(NC(=O)N1C2CCC1C(CO)C2)c1ccc(Cl)cc1,367.14301,[M+FA]-,20.0,test,CCC(NC(=O)N1C2CCC1C(CO)C2)c1ccc(Cl)cc1 +526098,CCC(NC(=O)N1C2CCC1C(CO)C2)c1ccc(Cl)cc1,367.14301,[M+FA]-,60.0,test,CCC(NC(=O)N1C2CCC1C(CO)C2)c1ccc(Cl)cc1 +526099,CCC(NC(=O)N1C2CCC1C(CO)C2)c1ccc(Cl)cc1,367.14301,[M+FA]-,15.0,test,CCC(NC(=O)N1C2CCC1C(CO)C2)c1ccc(Cl)cc1 +526100,CCC(NC(=O)N1C2CCC1C(CO)C2)c1ccc(Cl)cc1,367.14301,[M+FA]-,20.0,test,CCC(NC(=O)N1C2CCC1C(CO)C2)c1ccc(Cl)cc1 +526101,CCC(NC(=O)N1C2CCC1C(CO)C2)c1ccc(Cl)cc1,367.14301,[M+FA]-,60.0,test,CCC(NC(=O)N1C2CCC1C(CO)C2)c1ccc(Cl)cc1 +526102,CCC(NC(=O)N1C2CCC1C(CO)C2)c1ccc(Cl)cc1,367.14301,[M+FA]-,15.0,test,CCC(NC(=O)N1C2CCC1C(CO)C2)c1ccc(Cl)cc1 +526103,CCC(NC(=O)N1C2CCC1C(CO)C2)c1ccc(Cl)cc1,367.14301,[M+FA]-,20.0,test,CCC(NC(=O)N1C2CCC1C(CO)C2)c1ccc(Cl)cc1 +526104,CCC(NC(=O)N1C2CCC1C(CO)C2)c1ccc(Cl)cc1,323.15208,[M+H]+,20.0,test,CCC(NC(=O)N1C2CCC1C(CO)C2)c1ccc(Cl)cc1 +526105,CCC(NC(=O)N1C2CCC1C(CO)C2)c1ccc(Cl)cc1,323.15208,[M+H]+,20.0,test,CCC(NC(=O)N1C2CCC1C(CO)C2)c1ccc(Cl)cc1 +526106,CCC(NC(=O)N1C2CCC1C(CO)C2)c1ccc(Cl)cc1,323.15208,[M+H]+,60.0,test,CCC(NC(=O)N1C2CCC1C(CO)C2)c1ccc(Cl)cc1 +526107,CCC(NC(=O)N1C2CCC1C(CO)C2)c1ccc(Cl)cc1,323.15208,[M+H]+,30.0,test,CCC(NC(=O)N1C2CCC1C(CO)C2)c1ccc(Cl)cc1 +526108,CCC(NC(=O)N1C2CCC1C(CO)C2)c1ccc(Cl)cc1,323.15208,[M+H]+,20.0,test,CCC(NC(=O)N1C2CCC1C(CO)C2)c1ccc(Cl)cc1 +526109,CCC(NC(=O)N1C2CCC1C(CO)C2)c1ccc(Cl)cc1,323.15208,[M+H]+,60.0,test,CCC(NC(=O)N1C2CCC1C(CO)C2)c1ccc(Cl)cc1 +526110,CCC(NC(=O)N1C2CCC1C(CO)C2)c1ccc(Cl)cc1,323.15208,[M+H]+,30.0,test,CCC(NC(=O)N1C2CCC1C(CO)C2)c1ccc(Cl)cc1 +526111,CCC(NC(=O)N1C2CCC1C(CO)C2)c1ccc(Cl)cc1,323.15208,[M+H]+,20.0,test,CCC(NC(=O)N1C2CCC1C(CO)C2)c1ccc(Cl)cc1 +526112,O=C(NCC1CCN(C2CCOC2)CC1)c1ccccc1Cl,323.15208,[M+H]+,20.0,test,O=C(NCC1CCN(C2CCOC2)CC1)c1ccccc1Cl +526113,O=C(NCC1CCN(C2CCOC2)CC1)c1ccccc1Cl,323.15208,[M+H]+,20.0,test,O=C(NCC1CCN(C2CCOC2)CC1)c1ccccc1Cl +526114,O=C(NCC1CCN(C2CCOC2)CC1)c1ccccc1Cl,323.15208,[M+H]+,45.0,test,O=C(NCC1CCN(C2CCOC2)CC1)c1ccccc1Cl +526115,O=C(NCC1CCN(C2CCOC2)CC1)c1ccccc1Cl,323.15208,[M+H]+,60.0,test,O=C(NCC1CCN(C2CCOC2)CC1)c1ccccc1Cl +526116,O=C(NCC1CCN(C2CCOC2)CC1)c1ccccc1Cl,323.15208,[M+H]+,20.0,test,O=C(NCC1CCN(C2CCOC2)CC1)c1ccccc1Cl +526117,O=C(NCC1CCN(C2CCOC2)CC1)c1ccccc1Cl,323.15208,[M+H]+,60.0,test,O=C(NCC1CCN(C2CCOC2)CC1)c1ccccc1Cl +526118,O=C(NCC1CCN(C2CCOC2)CC1)c1ccccc1Cl,323.15208,[M+H]+,45.0,test,O=C(NCC1CCN(C2CCOC2)CC1)c1ccccc1Cl +526119,O=C(NCC1CCN(C2CCOC2)CC1)c1ccccc1Cl,323.15208,[M+H]+,20.0,test,O=C(NCC1CCN(C2CCOC2)CC1)c1ccccc1Cl +526120,Cc1c(Cl)cccc1-c1ccc(CNCCNCC(C)O)o1,323.15208,[M+H]+,20.0,test,Cc1c(Cl)cccc1-c1ccc(CNCCNCC(C)O)o1 +526121,Cc1c(Cl)cccc1-c1ccc(CNCCNCC(C)O)o1,323.15208,[M+H]+,20.0,test,Cc1c(Cl)cccc1-c1ccc(CNCCNCC(C)O)o1 +526122,Cc1c(Cl)cccc1-c1ccc(CNCCNCC(C)O)o1,323.15208,[M+H]+,60.0,test,Cc1c(Cl)cccc1-c1ccc(CNCCNCC(C)O)o1 +526123,Cc1c(Cl)cccc1-c1ccc(CNCCNCC(C)O)o1,323.15208,[M+H]+,15.0,test,Cc1c(Cl)cccc1-c1ccc(CNCCNCC(C)O)o1 +526124,Cc1c(Cl)cccc1-c1ccc(CNCCNCC(C)O)o1,323.15208,[M+H]+,20.0,test,Cc1c(Cl)cccc1-c1ccc(CNCCNCC(C)O)o1 +526125,Cc1c(Cl)cccc1-c1ccc(CNCCNCC(C)O)o1,323.15208,[M+H]+,60.0,test,Cc1c(Cl)cccc1-c1ccc(CNCCNCC(C)O)o1 +526126,Cc1c(Cl)cccc1-c1ccc(CNCCNCC(C)O)o1,323.15208,[M+H]+,15.0,test,Cc1c(Cl)cccc1-c1ccc(CNCCNCC(C)O)o1 +526127,Cc1c(Cl)cccc1-c1ccc(CNCCNCC(C)O)o1,323.15208,[M+H]+,20.0,test,Cc1c(Cl)cccc1-c1ccc(CNCCNCC(C)O)o1 +526128,COC(=O)CCNC(=O)C(CC(C)C)NC(=O)c1ccc(Cl)cc1,353.12736,[M-H]-,20.0,test,COC(=O)CCNC(=O)C(CC(C)C)NC(=O)c1ccc(Cl)cc1 +526129,COC(=O)CCNC(=O)C(CC(C)C)NC(=O)c1ccc(Cl)cc1,353.12736,[M-H]-,20.0,test,COC(=O)CCNC(=O)C(CC(C)C)NC(=O)c1ccc(Cl)cc1 +526130,COC(=O)CCNC(=O)C(CC(C)C)NC(=O)c1ccc(Cl)cc1,353.12736,[M-H]-,60.0,test,COC(=O)CCNC(=O)C(CC(C)C)NC(=O)c1ccc(Cl)cc1 +526131,COC(=O)CCNC(=O)C(CC(C)C)NC(=O)c1ccc(Cl)cc1,353.12736,[M-H]-,15.0,test,COC(=O)CCNC(=O)C(CC(C)C)NC(=O)c1ccc(Cl)cc1 +526132,COC(=O)CCNC(=O)C(CC(C)C)NC(=O)c1ccc(Cl)cc1,353.12736,[M-H]-,20.0,test,COC(=O)CCNC(=O)C(CC(C)C)NC(=O)c1ccc(Cl)cc1 +526133,COC(=O)CCNC(=O)C(CC(C)C)NC(=O)c1ccc(Cl)cc1,353.12736,[M-H]-,60.0,test,COC(=O)CCNC(=O)C(CC(C)C)NC(=O)c1ccc(Cl)cc1 +526134,COC(=O)CCNC(=O)C(CC(C)C)NC(=O)c1ccc(Cl)cc1,353.12736,[M-H]-,15.0,test,COC(=O)CCNC(=O)C(CC(C)C)NC(=O)c1ccc(Cl)cc1 +526135,COC(=O)CCNC(=O)C(CC(C)C)NC(=O)c1ccc(Cl)cc1,353.12736,[M-H]-,20.0,test,COC(=O)CCNC(=O)C(CC(C)C)NC(=O)c1ccc(Cl)cc1 +526136,COC(=O)CCNC(=O)C(CC(C)C)NC(=O)c1ccc(Cl)cc1,389.10404,[M+Cl]-,20.0,test,COC(=O)CCNC(=O)C(CC(C)C)NC(=O)c1ccc(Cl)cc1 +526137,COC(=O)CCNC(=O)C(CC(C)C)NC(=O)c1ccc(Cl)cc1,389.10404,[M+Cl]-,20.0,test,COC(=O)CCNC(=O)C(CC(C)C)NC(=O)c1ccc(Cl)cc1 +526138,COC(=O)CCNC(=O)C(CC(C)C)NC(=O)c1ccc(Cl)cc1,389.10404,[M+Cl]-,15.0,test,COC(=O)CCNC(=O)C(CC(C)C)NC(=O)c1ccc(Cl)cc1 +526139,COC(=O)CCNC(=O)C(CC(C)C)NC(=O)c1ccc(Cl)cc1,389.10404,[M+Cl]-,20.0,test,COC(=O)CCNC(=O)C(CC(C)C)NC(=O)c1ccc(Cl)cc1 +526140,COC(=O)CCNC(=O)C(CC(C)C)NC(=O)c1ccc(Cl)cc1,399.13284,[M+FA]-,15.0,test,COC(=O)CCNC(=O)C(CC(C)C)NC(=O)c1ccc(Cl)cc1 +526141,COC(=O)CCNC(=O)C(CC(C)C)NC(=O)c1ccc(Cl)cc1,399.13284,[M+FA]-,15.0,test,COC(=O)CCNC(=O)C(CC(C)C)NC(=O)c1ccc(Cl)cc1 +526142,COC(=O)CCNC(=O)C(CC(C)C)NC(=O)c1ccc(Cl)cc1,399.13284,[M+FA]-,20.0,test,COC(=O)CCNC(=O)C(CC(C)C)NC(=O)c1ccc(Cl)cc1 +526143,COC(=O)CCNC(=O)C(CC(C)C)NC(=O)c1ccc(Cl)cc1,399.13284,[M+FA]-,60.0,test,COC(=O)CCNC(=O)C(CC(C)C)NC(=O)c1ccc(Cl)cc1 +526144,COC(=O)CCNC(=O)C(CC(C)C)NC(=O)c1ccc(Cl)cc1,399.13284,[M+FA]-,15.0,test,COC(=O)CCNC(=O)C(CC(C)C)NC(=O)c1ccc(Cl)cc1 +526145,COC(=O)CCNC(=O)C(CC(C)C)NC(=O)c1ccc(Cl)cc1,355.14191,[M+H]+,20.0,test,COC(=O)CCNC(=O)C(CC(C)C)NC(=O)c1ccc(Cl)cc1 +526146,COC(=O)CCNC(=O)C(CC(C)C)NC(=O)c1ccc(Cl)cc1,355.14191,[M+H]+,20.0,test,COC(=O)CCNC(=O)C(CC(C)C)NC(=O)c1ccc(Cl)cc1 +526147,COC(=O)CCNC(=O)C(CC(C)C)NC(=O)c1ccc(Cl)cc1,355.14191,[M+H]+,60.0,test,COC(=O)CCNC(=O)C(CC(C)C)NC(=O)c1ccc(Cl)cc1 +526148,COC(=O)CCNC(=O)C(CC(C)C)NC(=O)c1ccc(Cl)cc1,355.14191,[M+H]+,15.0,test,COC(=O)CCNC(=O)C(CC(C)C)NC(=O)c1ccc(Cl)cc1 +526149,COC(=O)CCNC(=O)C(CC(C)C)NC(=O)c1ccc(Cl)cc1,355.14191,[M+H]+,20.0,test,COC(=O)CCNC(=O)C(CC(C)C)NC(=O)c1ccc(Cl)cc1 +526150,O=C(O)[C@H]1CC[C@@H](C2CCN(C(=O)c3cnc4CCCn34)CC2)O1,332.16158,[M-H]-,20.0,test,O=C(O)[C@H]1CC[C@@H](C2CCN(C(=O)c3cnc4n3CCC4)CC2)O1 +526151,O=C(O)[C@H]1CC[C@@H](C2CCN(C(=O)c3cnc4CCCn34)CC2)O1,332.16158,[M-H]-,20.0,test,O=C(O)[C@H]1CC[C@@H](C2CCN(C(=O)c3cnc4n3CCC4)CC2)O1 +526152,O=C(O)[C@H]1CC[C@@H](C2CCN(C(=O)c3cnc4CCCn34)CC2)O1,332.16158,[M-H]-,60.0,test,O=C(O)[C@H]1CC[C@@H](C2CCN(C(=O)c3cnc4n3CCC4)CC2)O1 +526153,O=C(O)[C@H]1CC[C@@H](C2CCN(C(=O)c3cnc4CCCn34)CC2)O1,332.16158,[M-H]-,20.0,test,O=C(O)[C@H]1CC[C@@H](C2CCN(C(=O)c3cnc4n3CCC4)CC2)O1 +526154,O=C(O)[C@H]1CC[C@@H](C2CCN(C(=O)c3cnc4CCCn34)CC2)O1,332.16158,[M-H]-,45.0,test,O=C(O)[C@H]1CC[C@@H](C2CCN(C(=O)c3cnc4n3CCC4)CC2)O1 +526155,O=C(O)[C@H]1CC[C@@H](C2CCN(C(=O)c3cnc4CCCn34)CC2)O1,334.17613,[M+H]+,20.0,test,O=C(O)[C@H]1CC[C@@H](C2CCN(C(=O)c3cnc4n3CCC4)CC2)O1 +526156,O=C(O)[C@H]1CC[C@@H](C2CCN(C(=O)c3cnc4CCCn34)CC2)O1,334.17613,[M+H]+,20.0,test,O=C(O)[C@H]1CC[C@@H](C2CCN(C(=O)c3cnc4n3CCC4)CC2)O1 +526157,O=C(O)[C@H]1CC[C@@H](C2CCN(C(=O)c3cnc4CCCn34)CC2)O1,334.17613,[M+H]+,60.0,test,O=C(O)[C@H]1CC[C@@H](C2CCN(C(=O)c3cnc4n3CCC4)CC2)O1 +526158,O=C(O)[C@H]1CC[C@@H](C2CCN(C(=O)c3cnc4CCCn34)CC2)O1,334.17613,[M+H]+,20.0,test,O=C(O)[C@H]1CC[C@@H](C2CCN(C(=O)c3cnc4n3CCC4)CC2)O1 +526159,O=C(O)[C@H]1CC[C@@H](C2CCN(C(=O)c3cnc4CCCn34)CC2)O1,334.17613,[M+H]+,60.0,test,O=C(O)[C@H]1CC[C@@H](C2CCN(C(=O)c3cnc4n3CCC4)CC2)O1 +526160,O=C1NCCN1C(=O)NCC(O)(c1ccccc1)C1CCOCC1,332.16158,[M-H]-,20.0,test,O=C1NCCN1C(=O)NCC(O)(c1ccccc1)C1CCOCC1 +526161,O=C1NCCN1C(=O)NCC(O)(c1ccccc1)C1CCOCC1,332.16158,[M-H]-,20.0,test,O=C1NCCN1C(=O)NCC(O)(c1ccccc1)C1CCOCC1 +526162,O=C1NCCN1C(=O)NCC(O)(c1ccccc1)C1CCOCC1,332.16158,[M-H]-,60.0,test,O=C1NCCN1C(=O)NCC(O)(c1ccccc1)C1CCOCC1 +526163,O=C1NCCN1C(=O)NCC(O)(c1ccccc1)C1CCOCC1,332.16158,[M-H]-,15.0,test,O=C1NCCN1C(=O)NCC(O)(c1ccccc1)C1CCOCC1 +526164,O=C1NCCN1C(=O)NCC(O)(c1ccccc1)C1CCOCC1,332.16158,[M-H]-,20.0,test,O=C1NCCN1C(=O)NCC(O)(c1ccccc1)C1CCOCC1 +526165,COC(=O)N1CCc2c(cc(NC(=O)NC3CCOCC3)cc2)C1,332.16158,[M-H]-,20.0,test,COC(=O)N1CCc2ccc(NC(=O)NC3CCOCC3)cc2C1 +526166,COC(=O)N1CCc2c(cc(NC(=O)NC3CCOCC3)cc2)C1,332.16158,[M-H]-,20.0,test,COC(=O)N1CCc2ccc(NC(=O)NC3CCOCC3)cc2C1 +526167,COC(=O)N1CCc2c(cc(NC(=O)NC3CCOCC3)cc2)C1,332.16158,[M-H]-,60.0,test,COC(=O)N1CCc2ccc(NC(=O)NC3CCOCC3)cc2C1 +526168,COC(=O)N1CCc2c(cc(NC(=O)NC3CCOCC3)cc2)C1,332.16158,[M-H]-,30.0,test,COC(=O)N1CCc2ccc(NC(=O)NC3CCOCC3)cc2C1 +526169,COC(=O)N1CCc2c(cc(NC(=O)NC3CCOCC3)cc2)C1,332.16158,[M-H]-,20.0,test,COC(=O)N1CCc2ccc(NC(=O)NC3CCOCC3)cc2C1 +526170,COC(=O)N1CCc2c(cc(NC(=O)NC3CCOCC3)cc2)C1,378.16706,[M+FA]-,20.0,test,COC(=O)N1CCc2ccc(NC(=O)NC3CCOCC3)cc2C1 +526171,COC(=O)N1CCc2c(cc(NC(=O)NC3CCOCC3)cc2)C1,378.16706,[M+FA]-,20.0,test,COC(=O)N1CCc2ccc(NC(=O)NC3CCOCC3)cc2C1 +526172,COC(=O)N1CCc2c(cc(NC(=O)NC3CCOCC3)cc2)C1,378.16706,[M+FA]-,60.0,test,COC(=O)N1CCc2ccc(NC(=O)NC3CCOCC3)cc2C1 +526173,COC(=O)N1CCc2c(cc(NC(=O)NC3CCOCC3)cc2)C1,378.16706,[M+FA]-,15.0,test,COC(=O)N1CCc2ccc(NC(=O)NC3CCOCC3)cc2C1 +526174,COC(=O)N1CCc2c(cc(NC(=O)NC3CCOCC3)cc2)C1,378.16706,[M+FA]-,20.0,test,COC(=O)N1CCc2ccc(NC(=O)NC3CCOCC3)cc2C1 +526175,O=C1NCCN1C(=O)NCC(O)(c1ccccc1)C1CCOCC1,316.16557,[M+H-H2O]+,30.0,test,O=C1NCCN1C(=O)NCC(O)(c1ccccc1)C1CCOCC1 +526176,O=C1NCCN1C(=O)NCC(O)(c1ccccc1)C1CCOCC1,316.16557,[M+H-H2O]+,30.0,test,O=C1NCCN1C(=O)NCC(O)(c1ccccc1)C1CCOCC1 +526177,O=C1NCCN1C(=O)NCC(O)(c1ccccc1)C1CCOCC1,316.16557,[M+H-H2O]+,20.0,test,O=C1NCCN1C(=O)NCC(O)(c1ccccc1)C1CCOCC1 +526178,O=C1NCCN1C(=O)NCC(O)(c1ccccc1)C1CCOCC1,316.16557,[M+H-H2O]+,60.0,test,O=C1NCCN1C(=O)NCC(O)(c1ccccc1)C1CCOCC1 +526179,O=C1NCCN1C(=O)NCC(O)(c1ccccc1)C1CCOCC1,316.16557,[M+H-H2O]+,30.0,test,O=C1NCCN1C(=O)NCC(O)(c1ccccc1)C1CCOCC1 +526180,O=C1NCCN1C(=O)NCC(O)(c1ccccc1)C1CCOCC1,334.17613,[M+H]+,20.0,test,O=C1NCCN1C(=O)NCC(O)(c1ccccc1)C1CCOCC1 +526181,O=C1NCCN1C(=O)NCC(O)(c1ccccc1)C1CCOCC1,334.17613,[M+H]+,20.0,test,O=C1NCCN1C(=O)NCC(O)(c1ccccc1)C1CCOCC1 +526182,O=C1NCCN1C(=O)NCC(O)(c1ccccc1)C1CCOCC1,334.17613,[M+H]+,60.0,test,O=C1NCCN1C(=O)NCC(O)(c1ccccc1)C1CCOCC1 +526183,O=C1NCCN1C(=O)NCC(O)(c1ccccc1)C1CCOCC1,334.17613,[M+H]+,15.0,test,O=C1NCCN1C(=O)NCC(O)(c1ccccc1)C1CCOCC1 +526184,O=C1NCCN1C(=O)NCC(O)(c1ccccc1)C1CCOCC1,334.17613,[M+H]+,20.0,test,O=C1NCCN1C(=O)NCC(O)(c1ccccc1)C1CCOCC1 +526185,O=C(CN1CCN(CC(O)c2ccco2)CC1)NCc1ccco1,334.17613,[M+H]+,20.0,test,O=C(CN1CCN(CC(O)c2ccco2)CC1)NCc1ccco1 +526186,O=C(CN1CCN(CC(O)c2ccco2)CC1)NCc1ccco1,334.17613,[M+H]+,20.0,test,O=C(CN1CCN(CC(O)c2ccco2)CC1)NCc1ccco1 +526187,O=C(CN1CCN(CC(O)c2ccco2)CC1)NCc1ccco1,334.17613,[M+H]+,60.0,test,O=C(CN1CCN(CC(O)c2ccco2)CC1)NCc1ccco1 +526188,O=C(CN1CCN(CC(O)c2ccco2)CC1)NCc1ccco1,334.17613,[M+H]+,30.0,test,O=C(CN1CCN(CC(O)c2ccco2)CC1)NCc1ccco1 +526189,O=C(CN1CCN(CC(O)c2ccco2)CC1)NCc1ccco1,334.17613,[M+H]+,20.0,test,O=C(CN1CCN(CC(O)c2ccco2)CC1)NCc1ccco1 +526190,COC(=O)N1CCc2c(cc(NC(=O)NC3CCOCC3)cc2)C1,316.16557,[M+H-H2O]+,20.0,test,COC(=O)N1CCc2ccc(NC(=O)NC3CCOCC3)cc2C1 +526191,COC(=O)N1CCc2c(cc(NC(=O)NC3CCOCC3)cc2)C1,316.16557,[M+H-H2O]+,20.0,test,COC(=O)N1CCc2ccc(NC(=O)NC3CCOCC3)cc2C1 +526192,COC(=O)N1CCc2c(cc(NC(=O)NC3CCOCC3)cc2)C1,316.16557,[M+H-H2O]+,60.0,test,COC(=O)N1CCc2ccc(NC(=O)NC3CCOCC3)cc2C1 +526193,COC(=O)N1CCc2c(cc(NC(=O)NC3CCOCC3)cc2)C1,316.16557,[M+H-H2O]+,15.0,test,COC(=O)N1CCc2ccc(NC(=O)NC3CCOCC3)cc2C1 +526194,COC(=O)N1CCc2c(cc(NC(=O)NC3CCOCC3)cc2)C1,316.16557,[M+H-H2O]+,20.0,test,COC(=O)N1CCc2ccc(NC(=O)NC3CCOCC3)cc2C1 +526195,COC(=O)N1CCc2c(cc(NC(=O)NC3CCOCC3)cc2)C1,334.17613,[M+H]+,20.0,test,COC(=O)N1CCc2ccc(NC(=O)NC3CCOCC3)cc2C1 +526196,COC(=O)N1CCc2c(cc(NC(=O)NC3CCOCC3)cc2)C1,334.17613,[M+H]+,20.0,test,COC(=O)N1CCc2ccc(NC(=O)NC3CCOCC3)cc2C1 +526197,COC(=O)N1CCc2c(cc(NC(=O)NC3CCOCC3)cc2)C1,334.17613,[M+H]+,60.0,test,COC(=O)N1CCc2ccc(NC(=O)NC3CCOCC3)cc2C1 +526198,COC(=O)N1CCc2c(cc(NC(=O)NC3CCOCC3)cc2)C1,334.17613,[M+H]+,30.0,test,COC(=O)N1CCc2ccc(NC(=O)NC3CCOCC3)cc2C1 +526199,COC(=O)N1CCc2c(cc(NC(=O)NC3CCOCC3)cc2)C1,334.17613,[M+H]+,20.0,test,COC(=O)N1CCc2ccc(NC(=O)NC3CCOCC3)cc2C1 +526200,COC(=O)N1CCc2ccc(NC(=O)NC3CCOCC3)cc2C1,332.16158,[M-H]-,20.0,test,COC(=O)N1CCc2ccc(NC(=O)NC3CCOCC3)cc2C1 +526201,COC(=O)N1CCc2ccc(NC(=O)NC3CCOCC3)cc2C1,332.16158,[M-H]-,20.0,test,COC(=O)N1CCc2ccc(NC(=O)NC3CCOCC3)cc2C1 +526202,COC(=O)N1CCc2ccc(NC(=O)NC3CCOCC3)cc2C1,332.16158,[M-H]-,60.0,test,COC(=O)N1CCc2ccc(NC(=O)NC3CCOCC3)cc2C1 +526203,COC(=O)N1CCc2ccc(NC(=O)NC3CCOCC3)cc2C1,332.16158,[M-H]-,30.0,test,COC(=O)N1CCc2ccc(NC(=O)NC3CCOCC3)cc2C1 +526204,COC(=O)N1CCc2ccc(NC(=O)NC3CCOCC3)cc2C1,332.16158,[M-H]-,20.0,test,COC(=O)N1CCc2ccc(NC(=O)NC3CCOCC3)cc2C1 +526205,COC(=O)N1CCc2ccc(NC(=O)NC3CCOCC3)cc2C1,368.13826,[M+Cl]-,20.0,test,COC(=O)N1CCc2ccc(NC(=O)NC3CCOCC3)cc2C1 +526206,COC(=O)N1CCc2ccc(NC(=O)NC3CCOCC3)cc2C1,368.13826,[M+Cl]-,20.0,test,COC(=O)N1CCc2ccc(NC(=O)NC3CCOCC3)cc2C1 +526207,COC(=O)N1CCc2ccc(NC(=O)NC3CCOCC3)cc2C1,368.13826,[M+Cl]-,60.0,test,COC(=O)N1CCc2ccc(NC(=O)NC3CCOCC3)cc2C1 +526208,COC(=O)N1CCc2ccc(NC(=O)NC3CCOCC3)cc2C1,368.13826,[M+Cl]-,15.0,test,COC(=O)N1CCc2ccc(NC(=O)NC3CCOCC3)cc2C1 +526209,COC(=O)N1CCc2ccc(NC(=O)NC3CCOCC3)cc2C1,368.13826,[M+Cl]-,20.0,test,COC(=O)N1CCc2ccc(NC(=O)NC3CCOCC3)cc2C1 +526210,COC(=O)N1CCc2ccc(NC(=O)NC3CCOCC3)cc2C1,378.16706,[M+FA]-,20.0,test,COC(=O)N1CCc2ccc(NC(=O)NC3CCOCC3)cc2C1 +526211,COC(=O)N1CCc2ccc(NC(=O)NC3CCOCC3)cc2C1,378.16706,[M+FA]-,20.0,test,COC(=O)N1CCc2ccc(NC(=O)NC3CCOCC3)cc2C1 +526212,COC(=O)N1CCc2ccc(NC(=O)NC3CCOCC3)cc2C1,378.16706,[M+FA]-,60.0,test,COC(=O)N1CCc2ccc(NC(=O)NC3CCOCC3)cc2C1 +526213,COC(=O)N1CCc2ccc(NC(=O)NC3CCOCC3)cc2C1,378.16706,[M+FA]-,15.0,test,COC(=O)N1CCc2ccc(NC(=O)NC3CCOCC3)cc2C1 +526214,COC(=O)N1CCc2ccc(NC(=O)NC3CCOCC3)cc2C1,378.16706,[M+FA]-,20.0,test,COC(=O)N1CCc2ccc(NC(=O)NC3CCOCC3)cc2C1 +526215,COC(=O)N1CCc2ccc(NC(=O)NC3CCOCC3)cc2C1,378.16706,[M+FA]-,20.0,test,COC(=O)N1CCc2ccc(NC(=O)NC3CCOCC3)cc2C1 +526216,COC(=O)N1CCc2ccc(NC(=O)NC3CCOCC3)cc2C1,378.16706,[M+FA]-,15.0,test,COC(=O)N1CCc2ccc(NC(=O)NC3CCOCC3)cc2C1 +526217,COC(=O)N1CCc2ccc(NC(=O)NC3CCOCC3)cc2C1,378.16706,[M+FA]-,60.0,test,COC(=O)N1CCc2ccc(NC(=O)NC3CCOCC3)cc2C1 +526218,COC(=O)c1ccc(CN2CCC(c3nnc(C(C)C)o3)CC2)o1,334.17613,[M+H]+,20.0,test,COC(=O)c1ccc(CN2CCC(c3nnc(C(C)C)o3)CC2)o1 +526219,COC(=O)c1ccc(CN2CCC(c3nnc(C(C)C)o3)CC2)o1,334.17613,[M+H]+,20.0,test,COC(=O)c1ccc(CN2CCC(c3nnc(C(C)C)o3)CC2)o1 +526220,COC(=O)c1ccc(CN2CCC(c3nnc(C(C)C)o3)CC2)o1,334.17613,[M+H]+,60.0,test,COC(=O)c1ccc(CN2CCC(c3nnc(C(C)C)o3)CC2)o1 +526221,COC(=O)c1ccc(CN2CCC(c3nnc(C(C)C)o3)CC2)o1,334.17613,[M+H]+,30.0,test,COC(=O)c1ccc(CN2CCC(c3nnc(C(C)C)o3)CC2)o1 +526222,COC(=O)c1ccc(CN2CCC(c3nnc(C(C)C)o3)CC2)o1,334.17613,[M+H]+,20.0,test,COC(=O)c1ccc(CN2CCC(c3nnc(C(C)C)o3)CC2)o1 +526223,COC(=O)c1ccc(CN2CCC(c3nnc(C(C)C)o3)CC2)o1,334.17613,[M+H]+,30.0,test,COC(=O)c1ccc(CN2CCC(c3nnc(C(C)C)o3)CC2)o1 +526224,COC(=O)c1ccc(CN2CCC(c3nnc(C(C)C)o3)CC2)o1,334.17613,[M+H]+,60.0,test,COC(=O)c1ccc(CN2CCC(c3nnc(C(C)C)o3)CC2)o1 +526225,COC(=O)c1ccc(CN2CCC(c3nnc(C(C)C)o3)CC2)o1,334.17613,[M+H]+,20.0,test,COC(=O)c1ccc(CN2CCC(c3nnc(C(C)C)o3)CC2)o1 +526226,COC(=O)N1CCc2ccc(NC(=O)NC3CCOCC3)cc2C1,334.17613,[M+H]+,20.0,test,COC(=O)N1CCc2ccc(NC(=O)NC3CCOCC3)cc2C1 +526227,COC(=O)N1CCc2ccc(NC(=O)NC3CCOCC3)cc2C1,334.17613,[M+H]+,20.0,test,COC(=O)N1CCc2ccc(NC(=O)NC3CCOCC3)cc2C1 +526228,COC(=O)N1CCc2ccc(NC(=O)NC3CCOCC3)cc2C1,334.17613,[M+H]+,60.0,test,COC(=O)N1CCc2ccc(NC(=O)NC3CCOCC3)cc2C1 +526229,COC(=O)N1CCc2ccc(NC(=O)NC3CCOCC3)cc2C1,334.17613,[M+H]+,30.0,test,COC(=O)N1CCc2ccc(NC(=O)NC3CCOCC3)cc2C1 +526230,COC(=O)N1CCc2ccc(NC(=O)NC3CCOCC3)cc2C1,334.17613,[M+H]+,20.0,test,COC(=O)N1CCc2ccc(NC(=O)NC3CCOCC3)cc2C1 +526231,COC(=O)c1ccccc1N(C)C(=O)CN1CCCC(O)(C(N)=O)C1,350.17105,[M+H]+,20.0,test,COC(=O)c1ccccc1N(C)C(=O)CN1CCCC(O)(C(N)=O)C1 +526232,COC(=O)c1ccccc1N(C)C(=O)CN1CCCC(O)(C(N)=O)C1,350.17105,[M+H]+,20.0,test,COC(=O)c1ccccc1N(C)C(=O)CN1CCCC(O)(C(N)=O)C1 +526233,COC(=O)c1ccccc1N(C)C(=O)CN1CCCC(O)(C(N)=O)C1,350.17105,[M+H]+,30.0,test,COC(=O)c1ccccc1N(C)C(=O)CN1CCCC(O)(C(N)=O)C1 +526234,COC(=O)c1ccccc1N(C)C(=O)CN1CCCC(O)(C(N)=O)C1,350.17105,[M+H]+,60.0,test,COC(=O)c1ccccc1N(C)C(=O)CN1CCCC(O)(C(N)=O)C1 +526235,COC(=O)c1ccccc1N(C)C(=O)CN1CCCC(O)(C(N)=O)C1,350.17105,[M+H]+,15.0,test,COC(=O)c1ccccc1N(C)C(=O)CN1CCCC(O)(C(N)=O)C1 +526236,COC(=O)c1ccccc1N(C)C(=O)CN1CCCC(O)(C(N)=O)C1,350.17105,[M+H]+,20.0,test,COC(=O)c1ccccc1N(C)C(=O)CN1CCCC(O)(C(N)=O)C1 +526237,COC(=O)c1ccccc1N(C)C(=O)CN1CCCC(O)(C(N)=O)C1,350.17105,[M+H]+,60.0,test,COC(=O)c1ccccc1N(C)C(=O)CN1CCCC(O)(C(N)=O)C1 +526238,COC(=O)c1ccccc1N(C)C(=O)CN1CCCC(O)(C(N)=O)C1,350.17105,[M+H]+,20.0,test,COC(=O)c1ccccc1N(C)C(=O)CN1CCCC(O)(C(N)=O)C1 +526239,CCc1cc(CC)nc(N2CCN(c3ccccn3)CC2)n1,298.20262,[M+H]+,20.0,test,CCc1cc(CC)nc(N2CCN(c3ccccn3)CC2)n1 +526240,CCc1cc(CC)nc(N2CCN(c3ccccn3)CC2)n1,298.20262,[M+H]+,20.0,test,CCc1cc(CC)nc(N2CCN(c3ccccn3)CC2)n1 +526241,CCc1cc(CC)nc(N2CCN(c3ccccn3)CC2)n1,298.20262,[M+H]+,30.0,test,CCc1cc(CC)nc(N2CCN(c3ccccn3)CC2)n1 +526242,CCc1cc(CC)nc(N2CCN(c3ccccn3)CC2)n1,298.20262,[M+H]+,60.0,test,CCc1cc(CC)nc(N2CCN(c3ccccn3)CC2)n1 +526243,CCc1cc(CC)nc(N2CCN(c3ccccn3)CC2)n1,298.20262,[M+H]+,15.0,test,CCc1cc(CC)nc(N2CCN(c3ccccn3)CC2)n1 +526244,CCc1cc(CC)nc(N2CCN(c3ccccn3)CC2)n1,298.20262,[M+H]+,20.0,test,CCc1cc(CC)nc(N2CCN(c3ccccn3)CC2)n1 +526245,CCc1cc(CC)nc(N2CCN(c3ccccn3)CC2)n1,298.20262,[M+H]+,60.0,test,CCc1cc(CC)nc(N2CCN(c3ccccn3)CC2)n1 +526246,CCc1cc(CC)nc(N2CCN(c3ccccn3)CC2)n1,298.20262,[M+H]+,20.0,test,CCc1cc(CC)nc(N2CCN(c3ccccn3)CC2)n1 +526247,Cc1n[nH]c(C)c1C1CCCN1c1c2ncn(C(CO)CO)c2ncn1,392.16072,[M+Cl]-,20.0,test,Cc1n[nH]c(C)c1C1CCCN1c1ncnc2c1ncn2C(CO)CO +526248,Cc1n[nH]c(C)c1C1CCCN1c1c2ncn(C(CO)CO)c2ncn1,392.16072,[M+Cl]-,60.0,test,Cc1n[nH]c(C)c1C1CCCN1c1ncnc2c1ncn2C(CO)CO +526249,Cc1n[nH]c(C)c1C1CCCN1c1c2ncn(C(CO)CO)c2ncn1,392.16072,[M+Cl]-,20.0,test,Cc1n[nH]c(C)c1C1CCCN1c1ncnc2c1ncn2C(CO)CO +526250,Cc1n[nH]c(C)c1C1CCCN1c1c2ncn(C(CO)CO)c2ncn1,402.18953,[M+FA]-,20.0,test,Cc1n[nH]c(C)c1C1CCCN1c1ncnc2c1ncn2C(CO)CO +526251,Cc1n[nH]c(C)c1C1CCCN1c1c2ncn(C(CO)CO)c2ncn1,402.18953,[M+FA]-,20.0,test,Cc1n[nH]c(C)c1C1CCCN1c1ncnc2c1ncn2C(CO)CO +526252,Cc1n[nH]c(C)c1C1CCCN1c1c2ncn(C(CO)CO)c2ncn1,402.18953,[M+FA]-,60.0,test,Cc1n[nH]c(C)c1C1CCCN1c1ncnc2c1ncn2C(CO)CO +526253,Cc1n[nH]c(C)c1C1CCCN1c1c2ncn(C(CO)CO)c2ncn1,402.18953,[M+FA]-,15.0,test,Cc1n[nH]c(C)c1C1CCCN1c1ncnc2c1ncn2C(CO)CO +526254,Cc1n[nH]c(C)c1C1CCCN1c1c2ncn(C(CO)CO)c2ncn1,402.18953,[M+FA]-,20.0,test,Cc1n[nH]c(C)c1C1CCCN1c1ncnc2c1ncn2C(CO)CO +526255,Cc1n[nH]c(C)c1C1CCCN1c1c2ncn(C(CO)CO)c2ncn1,402.18953,[M+FA]-,60.0,test,Cc1n[nH]c(C)c1C1CCCN1c1ncnc2c1ncn2C(CO)CO +526256,Cc1n[nH]c(C)c1C1CCCN1c1c2ncn(C(CO)CO)c2ncn1,402.18953,[M+FA]-,15.0,test,Cc1n[nH]c(C)c1C1CCCN1c1ncnc2c1ncn2C(CO)CO +526257,Cc1n[nH]c(C)c1C1CCCN1c1c2ncn(C(CO)CO)c2ncn1,402.18953,[M+FA]-,20.0,test,Cc1n[nH]c(C)c1C1CCCN1c1ncnc2c1ncn2C(CO)CO +526258,CO[C@H]1C[C@@H](CNC(=O)c2cn(CC3CC3)nn2)N(c2ncncc2)C1,402.18953,[M+FA]-,20.0,test,CO[C@H]1C[C@@H](CNC(=O)c2cn(CC3CC3)nn2)N(c2ccncn2)C1 +526259,CO[C@H]1C[C@@H](CNC(=O)c2cn(CC3CC3)nn2)N(c2ncncc2)C1,402.18953,[M+FA]-,20.0,test,CO[C@H]1C[C@@H](CNC(=O)c2cn(CC3CC3)nn2)N(c2ccncn2)C1 +526260,CO[C@H]1C[C@@H](CNC(=O)c2cn(CC3CC3)nn2)N(c2ncncc2)C1,402.18953,[M+FA]-,60.0,test,CO[C@H]1C[C@@H](CNC(=O)c2cn(CC3CC3)nn2)N(c2ccncn2)C1 +526261,CO[C@H]1C[C@@H](CNC(=O)c2cn(CC3CC3)nn2)N(c2ncncc2)C1,402.18953,[M+FA]-,15.0,test,CO[C@H]1C[C@@H](CNC(=O)c2cn(CC3CC3)nn2)N(c2ccncn2)C1 +526262,CO[C@H]1C[C@@H](CNC(=O)c2cn(CC3CC3)nn2)N(c2ncncc2)C1,402.18953,[M+FA]-,20.0,test,CO[C@H]1C[C@@H](CNC(=O)c2cn(CC3CC3)nn2)N(c2ccncn2)C1 +526263,CO[C@H]1C[C@@H](CNC(=O)c2cn(CC3CC3)nn2)N(c2ncncc2)C1,358.1986,[M+H]+,20.0,test,CO[C@H]1C[C@@H](CNC(=O)c2cn(CC3CC3)nn2)N(c2ccncn2)C1 +526264,CO[C@H]1C[C@@H](CNC(=O)c2cn(CC3CC3)nn2)N(c2ncncc2)C1,358.1986,[M+H]+,20.0,test,CO[C@H]1C[C@@H](CNC(=O)c2cn(CC3CC3)nn2)N(c2ccncn2)C1 +526265,CO[C@H]1C[C@@H](CNC(=O)c2cn(CC3CC3)nn2)N(c2ncncc2)C1,358.1986,[M+H]+,60.0,test,CO[C@H]1C[C@@H](CNC(=O)c2cn(CC3CC3)nn2)N(c2ccncn2)C1 +526266,CO[C@H]1C[C@@H](CNC(=O)c2cn(CC3CC3)nn2)N(c2ncncc2)C1,358.1986,[M+H]+,30.0,test,CO[C@H]1C[C@@H](CNC(=O)c2cn(CC3CC3)nn2)N(c2ccncn2)C1 +526267,CO[C@H]1C[C@@H](CNC(=O)c2cn(CC3CC3)nn2)N(c2ncncc2)C1,358.1986,[M+H]+,20.0,test,CO[C@H]1C[C@@H](CNC(=O)c2cn(CC3CC3)nn2)N(c2ccncn2)C1 +526268,CO[C@H]1C[C@@H](CNC(=O)c2cn(CC3CC3)nn2)N(c2ncncc2)C1,358.1986,[M+H]+,60.0,test,CO[C@H]1C[C@@H](CNC(=O)c2cn(CC3CC3)nn2)N(c2ccncn2)C1 +526269,CO[C@H]1C[C@@H](CNC(=O)c2cn(CC3CC3)nn2)N(c2ncncc2)C1,358.1986,[M+H]+,30.0,test,CO[C@H]1C[C@@H](CNC(=O)c2cn(CC3CC3)nn2)N(c2ccncn2)C1 +526270,CO[C@H]1C[C@@H](CNC(=O)c2cn(CC3CC3)nn2)N(c2ncncc2)C1,358.1986,[M+H]+,20.0,test,CO[C@H]1C[C@@H](CNC(=O)c2cn(CC3CC3)nn2)N(c2ccncn2)C1 +526271,Cc1n[nH]c(C)c1C1CCCN1c1c2ncn(C(CO)CO)c2ncn1,358.1986,[M+H]+,20.0,test,Cc1n[nH]c(C)c1C1CCCN1c1ncnc2c1ncn2C(CO)CO +526272,Cc1n[nH]c(C)c1C1CCCN1c1c2ncn(C(CO)CO)c2ncn1,358.1986,[M+H]+,20.0,test,Cc1n[nH]c(C)c1C1CCCN1c1ncnc2c1ncn2C(CO)CO +526273,Cc1n[nH]c(C)c1C1CCCN1c1c2ncn(C(CO)CO)c2ncn1,358.1986,[M+H]+,60.0,test,Cc1n[nH]c(C)c1C1CCCN1c1ncnc2c1ncn2C(CO)CO +526274,Cc1n[nH]c(C)c1C1CCCN1c1c2ncn(C(CO)CO)c2ncn1,358.1986,[M+H]+,30.0,test,Cc1n[nH]c(C)c1C1CCCN1c1ncnc2c1ncn2C(CO)CO +526275,Cc1n[nH]c(C)c1C1CCCN1c1c2ncn(C(CO)CO)c2ncn1,358.1986,[M+H]+,20.0,test,Cc1n[nH]c(C)c1C1CCCN1c1ncnc2c1ncn2C(CO)CO +526276,Cc1n[nH]c(C)c1C1CCCN1c1c2ncn(C(CO)CO)c2ncn1,358.1986,[M+H]+,60.0,test,Cc1n[nH]c(C)c1C1CCCN1c1ncnc2c1ncn2C(CO)CO +526277,Cc1n[nH]c(C)c1C1CCCN1c1c2ncn(C(CO)CO)c2ncn1,358.1986,[M+H]+,30.0,test,Cc1n[nH]c(C)c1C1CCCN1c1ncnc2c1ncn2C(CO)CO +526278,Cc1n[nH]c(C)c1C1CCCN1c1c2ncn(C(CO)CO)c2ncn1,358.1986,[M+H]+,20.0,test,Cc1n[nH]c(C)c1C1CCCN1c1ncnc2c1ncn2C(CO)CO +526279,CN1CCN(CC(=O)Nc2c(C(N)=O)nnn2Cc2ccccc2)CC1,358.1986,[M+H]+,20.0,test,CN1CCN(CC(=O)Nc2c(C(N)=O)nnn2Cc2ccccc2)CC1 +526280,CN1CCN(CC(=O)Nc2c(C(N)=O)nnn2Cc2ccccc2)CC1,358.1986,[M+H]+,20.0,test,CN1CCN(CC(=O)Nc2c(C(N)=O)nnn2Cc2ccccc2)CC1 +526281,CN1CCN(CC(=O)Nc2c(C(N)=O)nnn2Cc2ccccc2)CC1,358.1986,[M+H]+,60.0,test,CN1CCN(CC(=O)Nc2c(C(N)=O)nnn2Cc2ccccc2)CC1 +526282,CN1CCN(CC(=O)Nc2c(C(N)=O)nnn2Cc2ccccc2)CC1,358.1986,[M+H]+,30.0,test,CN1CCN(CC(=O)Nc2c(C(N)=O)nnn2Cc2ccccc2)CC1 +526283,CN1CCN(CC(=O)Nc2c(C(N)=O)nnn2Cc2ccccc2)CC1,358.1986,[M+H]+,20.0,test,CN1CCN(CC(=O)Nc2c(C(N)=O)nnn2Cc2ccccc2)CC1 +526284,CN1CCN(CC(=O)Nc2c(C(N)=O)nnn2Cc2ccccc2)CC1,358.1986,[M+H]+,60.0,test,CN1CCN(CC(=O)Nc2c(C(N)=O)nnn2Cc2ccccc2)CC1 +526285,CN1CCN(CC(=O)Nc2c(C(N)=O)nnn2Cc2ccccc2)CC1,358.1986,[M+H]+,30.0,test,CN1CCN(CC(=O)Nc2c(C(N)=O)nnn2Cc2ccccc2)CC1 +526286,CN1CCN(CC(=O)Nc2c(C(N)=O)nnn2Cc2ccccc2)CC1,358.1986,[M+H]+,20.0,test,CN1CCN(CC(=O)Nc2c(C(N)=O)nnn2Cc2ccccc2)CC1 +526287,O=C(O)Cc1cc(S(=O)(=O)N2CCC(C3CCCC3)C2)ccc1,336.1275,[M-H]-,20.0,test,O=C(O)Cc1cccc(S(=O)(=O)N2CCC(C3CCCC3)C2)c1 +526288,O=C(O)Cc1cc(S(=O)(=O)N2CCC(C3CCCC3)C2)ccc1,336.1275,[M-H]-,20.0,test,O=C(O)Cc1cccc(S(=O)(=O)N2CCC(C3CCCC3)C2)c1 +526289,O=C(O)Cc1cc(S(=O)(=O)N2CCC(C3CCCC3)C2)ccc1,336.1275,[M-H]-,60.0,test,O=C(O)Cc1cccc(S(=O)(=O)N2CCC(C3CCCC3)C2)c1 +526290,O=C(O)Cc1cc(S(=O)(=O)N2CCC(C3CCCC3)C2)ccc1,336.1275,[M-H]-,15.0,test,O=C(O)Cc1cccc(S(=O)(=O)N2CCC(C3CCCC3)C2)c1 +526291,O=C(O)Cc1cc(S(=O)(=O)N2CCC(C3CCCC3)C2)ccc1,336.1275,[M-H]-,20.0,test,O=C(O)Cc1cccc(S(=O)(=O)N2CCC(C3CCCC3)C2)c1 +526292,O=C(O)Cc1cc(S(=O)(=O)N2CCC(C3CCCC3)C2)ccc1,338.14205,[M+H]+,20.0,test,O=C(O)Cc1cccc(S(=O)(=O)N2CCC(C3CCCC3)C2)c1 +526293,O=C(O)Cc1cc(S(=O)(=O)N2CCC(C3CCCC3)C2)ccc1,338.14205,[M+H]+,20.0,test,O=C(O)Cc1cccc(S(=O)(=O)N2CCC(C3CCCC3)C2)c1 +526294,O=C(O)Cc1cc(S(=O)(=O)N2CCC(C3CCCC3)C2)ccc1,338.14205,[M+H]+,60.0,test,O=C(O)Cc1cccc(S(=O)(=O)N2CCC(C3CCCC3)C2)c1 +526295,O=C(O)Cc1cc(S(=O)(=O)N2CCC(C3CCCC3)C2)ccc1,338.14205,[M+H]+,30.0,test,O=C(O)Cc1cccc(S(=O)(=O)N2CCC(C3CCCC3)C2)c1 +526296,O=C(O)Cc1cc(S(=O)(=O)N2CCC(C3CCCC3)C2)ccc1,338.14205,[M+H]+,20.0,test,O=C(O)Cc1cccc(S(=O)(=O)N2CCC(C3CCCC3)C2)c1 +526297,CS(=O)(=O)C1CCN(C(=O)C2(c3ccccc3)CCOCC2)C1,338.14205,[M+H]+,20.0,test,CS(=O)(=O)C1CCN(C(=O)C2(c3ccccc3)CCOCC2)C1 +526298,CS(=O)(=O)C1CCN(C(=O)C2(c3ccccc3)CCOCC2)C1,338.14205,[M+H]+,20.0,test,CS(=O)(=O)C1CCN(C(=O)C2(c3ccccc3)CCOCC2)C1 +526299,CS(=O)(=O)C1CCN(C(=O)C2(c3ccccc3)CCOCC2)C1,338.14205,[M+H]+,60.0,test,CS(=O)(=O)C1CCN(C(=O)C2(c3ccccc3)CCOCC2)C1 +526300,CS(=O)(=O)C1CCN(C(=O)C2(c3ccccc3)CCOCC2)C1,338.14205,[M+H]+,30.0,test,CS(=O)(=O)C1CCN(C(=O)C2(c3ccccc3)CCOCC2)C1 +526301,CS(=O)(=O)C1CCN(C(=O)C2(c3ccccc3)CCOCC2)C1,338.14205,[M+H]+,20.0,test,CS(=O)(=O)C1CCN(C(=O)C2(c3ccccc3)CCOCC2)C1 +526302,CC(C)S(=O)(=O)CC(=O)N1CCOC2(CCc3ccccc32)C1,338.14205,[M+H]+,30.0,test,CC(C)S(=O)(=O)CC(=O)N1CCOC2(CCc3ccccc32)C1 +526303,CC(C)S(=O)(=O)CC(=O)N1CCOC2(CCc3ccccc32)C1,338.14205,[M+H]+,30.0,test,CC(C)S(=O)(=O)CC(=O)N1CCOC2(CCc3ccccc32)C1 +526304,CC(C)S(=O)(=O)CC(=O)N1CCOC2(CCc3ccccc32)C1,338.14205,[M+H]+,20.0,test,CC(C)S(=O)(=O)CC(=O)N1CCOC2(CCc3ccccc32)C1 +526305,CC(C)S(=O)(=O)CC(=O)N1CCOC2(CCc3ccccc32)C1,338.14205,[M+H]+,60.0,test,CC(C)S(=O)(=O)CC(=O)N1CCOC2(CCc3ccccc32)C1 +526306,CC(C)S(=O)(=O)CC(=O)N1CCOC2(CCc3ccccc32)C1,338.14205,[M+H]+,30.0,test,CC(C)S(=O)(=O)CC(=O)N1CCOC2(CCc3ccccc32)C1 +526307,CC(C)S(=O)(=O)CC(=O)N1CCOC2(CCc3ccccc32)C1,338.14205,[M+H]+,20.0,test,CC(C)S(=O)(=O)CC(=O)N1CCOC2(CCc3ccccc32)C1 +526308,CC(C)S(=O)(=O)CC(=O)N1CCOC2(CCc3ccccc32)C1,338.14205,[M+H]+,60.0,test,CC(C)S(=O)(=O)CC(=O)N1CCOC2(CCc3ccccc32)C1 +526309,CC(C(=O)N1CCc2ccccc2C1)S(=O)(=O)C1CCOCC1,338.14205,[M+H]+,20.0,test,CC(C(=O)N1CCc2ccccc2C1)S(=O)(=O)C1CCOCC1 +526310,CC(C(=O)N1CCc2ccccc2C1)S(=O)(=O)C1CCOCC1,338.14205,[M+H]+,20.0,test,CC(C(=O)N1CCc2ccccc2C1)S(=O)(=O)C1CCOCC1 +526311,CC(C(=O)N1CCc2ccccc2C1)S(=O)(=O)C1CCOCC1,338.14205,[M+H]+,60.0,test,CC(C(=O)N1CCc2ccccc2C1)S(=O)(=O)C1CCOCC1 +526312,CC(C(=O)N1CCc2ccccc2C1)S(=O)(=O)C1CCOCC1,338.14205,[M+H]+,30.0,test,CC(C(=O)N1CCc2ccccc2C1)S(=O)(=O)C1CCOCC1 +526313,CC(C(=O)N1CCc2ccccc2C1)S(=O)(=O)C1CCOCC1,338.14205,[M+H]+,20.0,test,CC(C(=O)N1CCc2ccccc2C1)S(=O)(=O)C1CCOCC1 +526314,CC(C(=O)N1CCc2ccccc2C1)S(=O)(=O)C1CCOCC1,338.14205,[M+H]+,60.0,test,CC(C(=O)N1CCc2ccccc2C1)S(=O)(=O)C1CCOCC1 +526315,CC(C(=O)N1CCc2ccccc2C1)S(=O)(=O)C1CCOCC1,338.14205,[M+H]+,20.0,test,CC(C(=O)N1CCc2ccccc2C1)S(=O)(=O)C1CCOCC1 +526316,COCCN(Cc1cocc1)S(=O)(=O)c1c(C)cc(C)c(C)c1,338.14205,[M+H]+,20.0,test,COCCN(Cc1ccoc1)S(=O)(=O)c1cc(C)c(C)cc1C +526317,COCCN(Cc1cocc1)S(=O)(=O)c1c(C)cc(C)c(C)c1,338.14205,[M+H]+,20.0,test,COCCN(Cc1ccoc1)S(=O)(=O)c1cc(C)c(C)cc1C +526318,COCCN(Cc1cocc1)S(=O)(=O)c1c(C)cc(C)c(C)c1,338.14205,[M+H]+,60.0,test,COCCN(Cc1ccoc1)S(=O)(=O)c1cc(C)c(C)cc1C +526319,COCCN(Cc1cocc1)S(=O)(=O)c1c(C)cc(C)c(C)c1,338.14205,[M+H]+,15.0,test,COCCN(Cc1ccoc1)S(=O)(=O)c1cc(C)c(C)cc1C +526320,COCCN(Cc1cocc1)S(=O)(=O)c1c(C)cc(C)c(C)c1,338.14205,[M+H]+,20.0,test,COCCN(Cc1ccoc1)S(=O)(=O)c1cc(C)c(C)cc1C +526321,CCOc1ccc(C(C)(C)C)cc1S(=O)(=O)NCc1ccco1,336.1275,[M-H]-,20.0,test,CCOc1ccc(C(C)(C)C)cc1S(=O)(=O)NCc1ccco1 +526322,CCOc1ccc(C(C)(C)C)cc1S(=O)(=O)NCc1ccco1,336.1275,[M-H]-,20.0,test,CCOc1ccc(C(C)(C)C)cc1S(=O)(=O)NCc1ccco1 +526323,CCOc1ccc(C(C)(C)C)cc1S(=O)(=O)NCc1ccco1,336.1275,[M-H]-,60.0,test,CCOc1ccc(C(C)(C)C)cc1S(=O)(=O)NCc1ccco1 +526324,CCOc1ccc(C(C)(C)C)cc1S(=O)(=O)NCc1ccco1,336.1275,[M-H]-,30.0,test,CCOc1ccc(C(C)(C)C)cc1S(=O)(=O)NCc1ccco1 +526325,CCOc1ccc(C(C)(C)C)cc1S(=O)(=O)NCc1ccco1,336.1275,[M-H]-,20.0,test,CCOc1ccc(C(C)(C)C)cc1S(=O)(=O)NCc1ccco1 +526326,Cc1cc(C)c(S(=O)(=O)NCC(C)(O)Cc2ccco2)cc1C,336.1275,[M-H]-,20.0,test,Cc1cc(C)c(S(=O)(=O)NCC(C)(O)Cc2ccco2)cc1C +526327,Cc1cc(C)c(S(=O)(=O)NCC(C)(O)Cc2ccco2)cc1C,336.1275,[M-H]-,20.0,test,Cc1cc(C)c(S(=O)(=O)NCC(C)(O)Cc2ccco2)cc1C +526328,Cc1cc(C)c(S(=O)(=O)NCC(C)(O)Cc2ccco2)cc1C,336.1275,[M-H]-,60.0,test,Cc1cc(C)c(S(=O)(=O)NCC(C)(O)Cc2ccco2)cc1C +526329,Cc1cc(C)c(S(=O)(=O)NCC(C)(O)Cc2ccco2)cc1C,336.1275,[M-H]-,30.0,test,Cc1cc(C)c(S(=O)(=O)NCC(C)(O)Cc2ccco2)cc1C +526330,Cc1cc(C)c(S(=O)(=O)NCC(C)(O)Cc2ccco2)cc1C,336.1275,[M-H]-,20.0,test,Cc1cc(C)c(S(=O)(=O)NCC(C)(O)Cc2ccco2)cc1C +526331,Cc1cc(C)c(S(=O)(=O)NCC(C)(O)Cc2ccco2)cc1C,336.1275,[M-H]-,30.0,test,Cc1cc(C)c(S(=O)(=O)NCC(C)(O)Cc2ccco2)cc1C +526332,Cc1cc(C)c(S(=O)(=O)NCC(C)(O)Cc2ccco2)cc1C,336.1275,[M-H]-,20.0,test,Cc1cc(C)c(S(=O)(=O)NCC(C)(O)Cc2ccco2)cc1C +526333,Cc1cc(C)c(S(=O)(=O)NCC(C)(O)Cc2ccco2)cc1C,336.1275,[M-H]-,60.0,test,Cc1cc(C)c(S(=O)(=O)NCC(C)(O)Cc2ccco2)cc1C +526334,Cc1cc(C)c(S(=O)(=O)NCC(C)(O)Cc2ccco2)cc1C,372.10418,[M+Cl]-,20.0,test,Cc1cc(C)c(S(=O)(=O)NCC(C)(O)Cc2ccco2)cc1C +526335,Cc1cc(C)c(S(=O)(=O)NCC(C)(O)Cc2ccco2)cc1C,372.10418,[M+Cl]-,20.0,test,Cc1cc(C)c(S(=O)(=O)NCC(C)(O)Cc2ccco2)cc1C +526336,Cc1cc(C)c(S(=O)(=O)NCC(C)(O)Cc2ccco2)cc1C,372.10418,[M+Cl]-,60.0,test,Cc1cc(C)c(S(=O)(=O)NCC(C)(O)Cc2ccco2)cc1C +526337,Cc1cc(C)c(S(=O)(=O)NCC(C)(O)Cc2ccco2)cc1C,372.10418,[M+Cl]-,20.0,test,Cc1cc(C)c(S(=O)(=O)NCC(C)(O)Cc2ccco2)cc1C +526338,CCOc1ccc(C(C)(C)C)cc1S(=O)(=O)NCc1ccco1,320.13149,[M+H-H2O]+,20.0,test,CCOc1ccc(C(C)(C)C)cc1S(=O)(=O)NCc1ccco1 +526339,CCOc1ccc(C(C)(C)C)cc1S(=O)(=O)NCc1ccco1,320.13149,[M+H-H2O]+,20.0,test,CCOc1ccc(C(C)(C)C)cc1S(=O)(=O)NCc1ccco1 +526340,CCOc1ccc(C(C)(C)C)cc1S(=O)(=O)NCc1ccco1,320.13149,[M+H-H2O]+,60.0,test,CCOc1ccc(C(C)(C)C)cc1S(=O)(=O)NCc1ccco1 +526341,CCOc1ccc(C(C)(C)C)cc1S(=O)(=O)NCc1ccco1,320.13149,[M+H-H2O]+,30.0,test,CCOc1ccc(C(C)(C)C)cc1S(=O)(=O)NCc1ccco1 +526342,CCOc1ccc(C(C)(C)C)cc1S(=O)(=O)NCc1ccco1,320.13149,[M+H-H2O]+,20.0,test,CCOc1ccc(C(C)(C)C)cc1S(=O)(=O)NCc1ccco1 +526343,CCOc1ccc(C(C)(C)C)cc1S(=O)(=O)NCc1ccco1,338.14205,[M+H]+,20.0,test,CCOc1ccc(C(C)(C)C)cc1S(=O)(=O)NCc1ccco1 +526344,CCOc1ccc(C(C)(C)C)cc1S(=O)(=O)NCc1ccco1,338.14205,[M+H]+,20.0,test,CCOc1ccc(C(C)(C)C)cc1S(=O)(=O)NCc1ccco1 +526345,CCOc1ccc(C(C)(C)C)cc1S(=O)(=O)NCc1ccco1,338.14205,[M+H]+,60.0,test,CCOc1ccc(C(C)(C)C)cc1S(=O)(=O)NCc1ccco1 +526346,CCOc1ccc(C(C)(C)C)cc1S(=O)(=O)NCc1ccco1,338.14205,[M+H]+,30.0,test,CCOc1ccc(C(C)(C)C)cc1S(=O)(=O)NCc1ccco1 +526347,CCOc1ccc(C(C)(C)C)cc1S(=O)(=O)NCc1ccco1,338.14205,[M+H]+,20.0,test,CCOc1ccc(C(C)(C)C)cc1S(=O)(=O)NCc1ccco1 +526348,CCCCOc1cc(C)c(C)cc1S(=O)(=O)NCc1ccco1,338.14205,[M+H]+,20.0,test,CCCCOc1cc(C)c(C)cc1S(=O)(=O)NCc1ccco1 +526349,CCCCOc1cc(C)c(C)cc1S(=O)(=O)NCc1ccco1,338.14205,[M+H]+,20.0,test,CCCCOc1cc(C)c(C)cc1S(=O)(=O)NCc1ccco1 +526350,CCCCOc1cc(C)c(C)cc1S(=O)(=O)NCc1ccco1,338.14205,[M+H]+,60.0,test,CCCCOc1cc(C)c(C)cc1S(=O)(=O)NCc1ccco1 +526351,CCCCOc1cc(C)c(C)cc1S(=O)(=O)NCc1ccco1,338.14205,[M+H]+,30.0,test,CCCCOc1cc(C)c(C)cc1S(=O)(=O)NCc1ccco1 +526352,CCCCOc1cc(C)c(C)cc1S(=O)(=O)NCc1ccco1,338.14205,[M+H]+,20.0,test,CCCCOc1cc(C)c(C)cc1S(=O)(=O)NCc1ccco1 +526353,C[C@H](O)C(O)(C(=O)OCc1ccccc1NC(=O)CCC(=O)O)[C@H](C)O,368.13509,[M-H]-,20.0,test,C[C@H](O)C(O)(C(=O)OCc1ccccc1NC(=O)CCC(=O)O)[C@H](C)O +526354,C[C@H](O)C(O)(C(=O)OCc1ccccc1NC(=O)CCC(=O)O)[C@H](C)O,368.13509,[M-H]-,20.0,test,C[C@H](O)C(O)(C(=O)OCc1ccccc1NC(=O)CCC(=O)O)[C@H](C)O +526355,C[C@H](O)C(O)(C(=O)OCc1ccccc1NC(=O)CCC(=O)O)[C@H](C)O,368.13509,[M-H]-,60.0,test,C[C@H](O)C(O)(C(=O)OCc1ccccc1NC(=O)CCC(=O)O)[C@H](C)O +526356,C[C@H](O)C(O)(C(=O)OCc1ccccc1NC(=O)CCC(=O)O)[C@H](C)O,368.13509,[M-H]-,15.0,test,C[C@H](O)C(O)(C(=O)OCc1ccccc1NC(=O)CCC(=O)O)[C@H](C)O +526357,C[C@H](O)C(O)(C(=O)OCc1ccccc1NC(=O)CCC(=O)O)[C@H](C)O,368.13509,[M-H]-,20.0,test,C[C@H](O)C(O)(C(=O)OCc1ccccc1NC(=O)CCC(=O)O)[C@H](C)O +526358,CC(O)C(O)(C(=O)OCc1ccccc1NC(=O)CCC(=O)O)C(C)O,368.13509,[M-H]-,20.0,test,CC(O)C(O)(C(=O)OCc1ccccc1NC(=O)CCC(=O)O)C(C)O +526359,CC(O)C(O)(C(=O)OCc1ccccc1NC(=O)CCC(=O)O)C(C)O,368.13509,[M-H]-,20.0,test,CC(O)C(O)(C(=O)OCc1ccccc1NC(=O)CCC(=O)O)C(C)O +526360,CC(O)C(O)(C(=O)OCc1ccccc1NC(=O)CCC(=O)O)C(C)O,368.13509,[M-H]-,60.0,test,CC(O)C(O)(C(=O)OCc1ccccc1NC(=O)CCC(=O)O)C(C)O +526361,CC(O)C(O)(C(=O)OCc1ccccc1NC(=O)CCC(=O)O)C(C)O,368.13509,[M-H]-,15.0,test,CC(O)C(O)(C(=O)OCc1ccccc1NC(=O)CCC(=O)O)C(C)O +526362,CC(O)C(O)(C(=O)OCc1ccccc1NC(=O)CCC(=O)O)C(C)O,368.13509,[M-H]-,20.0,test,CC(O)C(O)(C(=O)OCc1ccccc1NC(=O)CCC(=O)O)C(C)O +526363,CC(O)C(O)(C(=O)OCc1ccccc1NC(=O)CCC(=O)O)C(C)O,368.13509,[M-H]-,60.0,test,CC(O)C(O)(C(=O)OCc1ccccc1NC(=O)CCC(=O)O)C(C)O +526364,CC(O)C(O)(C(=O)OCc1ccccc1NC(=O)CCC(=O)O)C(C)O,368.13509,[M-H]-,20.0,test,CC(O)C(O)(C(=O)OCc1ccccc1NC(=O)CCC(=O)O)C(C)O +526365,C[C@H](O)C(O)(C(=O)OCc1ccccc1NC(=O)CCC(=O)O)[C@H](C)O,370.14964,[M+H]+,20.0,test,C[C@H](O)C(O)(C(=O)OCc1ccccc1NC(=O)CCC(=O)O)[C@H](C)O +526366,C[C@H](O)C(O)(C(=O)OCc1ccccc1NC(=O)CCC(=O)O)[C@H](C)O,370.14964,[M+H]+,20.0,test,C[C@H](O)C(O)(C(=O)OCc1ccccc1NC(=O)CCC(=O)O)[C@H](C)O +526367,C[C@H](O)C(O)(C(=O)OCc1ccccc1NC(=O)CCC(=O)O)[C@H](C)O,370.14964,[M+H]+,60.0,test,C[C@H](O)C(O)(C(=O)OCc1ccccc1NC(=O)CCC(=O)O)[C@H](C)O +526368,C[C@H](O)C(O)(C(=O)OCc1ccccc1NC(=O)CCC(=O)O)[C@H](C)O,370.14964,[M+H]+,15.0,test,C[C@H](O)C(O)(C(=O)OCc1ccccc1NC(=O)CCC(=O)O)[C@H](C)O +526369,C[C@H](O)C(O)(C(=O)OCc1ccccc1NC(=O)CCC(=O)O)[C@H](C)O,370.14964,[M+H]+,20.0,test,C[C@H](O)C(O)(C(=O)OCc1ccccc1NC(=O)CCC(=O)O)[C@H](C)O +526370,CC(O)C(O)(C(=O)OCc1ccccc1NC(=O)CCC(=O)O)C(C)O,370.14964,[M+H]+,20.0,test,CC(O)C(O)(C(=O)OCc1ccccc1NC(=O)CCC(=O)O)C(C)O +526371,CC(O)C(O)(C(=O)OCc1ccccc1NC(=O)CCC(=O)O)C(C)O,370.14964,[M+H]+,20.0,test,CC(O)C(O)(C(=O)OCc1ccccc1NC(=O)CCC(=O)O)C(C)O +526372,CC(O)C(O)(C(=O)OCc1ccccc1NC(=O)CCC(=O)O)C(C)O,370.14964,[M+H]+,60.0,test,CC(O)C(O)(C(=O)OCc1ccccc1NC(=O)CCC(=O)O)C(C)O +526373,CC(O)C(O)(C(=O)OCc1ccccc1NC(=O)CCC(=O)O)C(C)O,370.14964,[M+H]+,15.0,test,CC(O)C(O)(C(=O)OCc1ccccc1NC(=O)CCC(=O)O)C(C)O +526374,CC(O)C(O)(C(=O)OCc1ccccc1NC(=O)CCC(=O)O)C(C)O,370.14964,[M+H]+,20.0,test,CC(O)C(O)(C(=O)OCc1ccccc1NC(=O)CCC(=O)O)C(C)O +526375,CC(O)C(O)(C(=O)OCc1ccccc1NC(=O)CCC(=O)O)C(C)O,370.14964,[M+H]+,60.0,test,CC(O)C(O)(C(=O)OCc1ccccc1NC(=O)CCC(=O)O)C(C)O +526376,CC(O)C(O)(C(=O)OCc1ccccc1NC(=O)CCC(=O)O)C(C)O,370.14964,[M+H]+,15.0,test,CC(O)C(O)(C(=O)OCc1ccccc1NC(=O)CCC(=O)O)C(C)O +526377,CC(O)C(O)(C(=O)OCc1ccccc1NC(=O)CCC(=O)O)C(C)O,370.14964,[M+H]+,20.0,test,CC(O)C(O)(C(=O)OCc1ccccc1NC(=O)CCC(=O)O)C(C)O +526378,CN(C(=O)Cc1c(Cl)sc(Cl)c1)C1CCCCC1N1CCCC1,375.10592,[M+H]+,20.0,test,CN(C(=O)Cc1cc(Cl)sc1Cl)C1CCCCC1N1CCCC1 +526379,CN(C(=O)Cc1c(Cl)sc(Cl)c1)C1CCCCC1N1CCCC1,375.10592,[M+H]+,20.0,test,CN(C(=O)Cc1cc(Cl)sc1Cl)C1CCCCC1N1CCCC1 +526380,CN(C(=O)Cc1c(Cl)sc(Cl)c1)C1CCCCC1N1CCCC1,375.10592,[M+H]+,60.0,test,CN(C(=O)Cc1cc(Cl)sc1Cl)C1CCCCC1N1CCCC1 +526381,CN(C(=O)Cc1c(Cl)sc(Cl)c1)C1CCCCC1N1CCCC1,375.10592,[M+H]+,30.0,test,CN(C(=O)Cc1cc(Cl)sc1Cl)C1CCCCC1N1CCCC1 +526382,CN(C(=O)Cc1c(Cl)sc(Cl)c1)C1CCCCC1N1CCCC1,375.10592,[M+H]+,20.0,test,CN(C(=O)Cc1cc(Cl)sc1Cl)C1CCCCC1N1CCCC1 +526383,CN(C(=O)Cc1c(Cl)sc(Cl)c1)C1CCCCC1N1CCCC1,375.10592,[M+H]+,60.0,test,CN(C(=O)Cc1cc(Cl)sc1Cl)C1CCCCC1N1CCCC1 +526384,CN(C(=O)Cc1c(Cl)sc(Cl)c1)C1CCCCC1N1CCCC1,375.10592,[M+H]+,30.0,test,CN(C(=O)Cc1cc(Cl)sc1Cl)C1CCCCC1N1CCCC1 +526385,CN(C(=O)Cc1c(Cl)sc(Cl)c1)C1CCCCC1N1CCCC1,375.10592,[M+H]+,20.0,test,CN(C(=O)Cc1cc(Cl)sc1Cl)C1CCCCC1N1CCCC1 +526386,Cc1c(N(C)C)cc(S(=O)(=O)NC2CC(Cn3cccn3)C2)cc1,347.15472,[M-H]-,20.0,test,Cc1ccc(S(=O)(=O)NC2CC(Cn3cccn3)C2)cc1N(C)C +526387,Cc1c(N(C)C)cc(S(=O)(=O)NC2CC(Cn3cccn3)C2)cc1,347.15472,[M-H]-,20.0,test,Cc1ccc(S(=O)(=O)NC2CC(Cn3cccn3)C2)cc1N(C)C +526388,Cc1c(N(C)C)cc(S(=O)(=O)NC2CC(Cn3cccn3)C2)cc1,347.15472,[M-H]-,60.0,test,Cc1ccc(S(=O)(=O)NC2CC(Cn3cccn3)C2)cc1N(C)C +526389,Cc1c(N(C)C)cc(S(=O)(=O)NC2CC(Cn3cccn3)C2)cc1,347.15472,[M-H]-,20.0,test,Cc1ccc(S(=O)(=O)NC2CC(Cn3cccn3)C2)cc1N(C)C +526390,Cc1c(N(C)C)cc(S(=O)(=O)NC2CC(Cn3cccn3)C2)cc1,347.15472,[M-H]-,45.0,test,Cc1ccc(S(=O)(=O)NC2CC(Cn3cccn3)C2)cc1N(C)C +526391,Cc1c(N(C)C)cc(S(=O)(=O)NC2CC(Cn3cccn3)C2)cc1,347.15472,[M-H]-,60.0,test,Cc1ccc(S(=O)(=O)NC2CC(Cn3cccn3)C2)cc1N(C)C +526392,Cc1c(N(C)C)cc(S(=O)(=O)NC2CC(Cn3cccn3)C2)cc1,347.15472,[M-H]-,20.0,test,Cc1ccc(S(=O)(=O)NC2CC(Cn3cccn3)C2)cc1N(C)C +526393,Cc1c(N(C)C)cc(S(=O)(=O)NC2CC(Cn3cccn3)C2)cc1,347.15472,[M-H]-,45.0,test,Cc1ccc(S(=O)(=O)NC2CC(Cn3cccn3)C2)cc1N(C)C +526394,Cc1c(N(C)C)cc(S(=O)(=O)NC2CC(Cn3cccn3)C2)cc1,393.1602,[M+FA]-,20.0,test,Cc1ccc(S(=O)(=O)NC2CC(Cn3cccn3)C2)cc1N(C)C +526395,Cc1c(N(C)C)cc(S(=O)(=O)NC2CC(Cn3cccn3)C2)cc1,393.1602,[M+FA]-,20.0,test,Cc1ccc(S(=O)(=O)NC2CC(Cn3cccn3)C2)cc1N(C)C +526396,Cc1c(N(C)C)cc(S(=O)(=O)NC2CC(Cn3cccn3)C2)cc1,393.1602,[M+FA]-,60.0,test,Cc1ccc(S(=O)(=O)NC2CC(Cn3cccn3)C2)cc1N(C)C +526397,Cc1c(N(C)C)cc(S(=O)(=O)NC2CC(Cn3cccn3)C2)cc1,393.1602,[M+FA]-,15.0,test,Cc1ccc(S(=O)(=O)NC2CC(Cn3cccn3)C2)cc1N(C)C +526398,Cc1c(N(C)C)cc(S(=O)(=O)NC2CC(Cn3cccn3)C2)cc1,393.1602,[M+FA]-,20.0,test,Cc1ccc(S(=O)(=O)NC2CC(Cn3cccn3)C2)cc1N(C)C +526399,Cc1c(N(C)C)cc(S(=O)(=O)NC2CC(Cn3cccn3)C2)cc1,349.16927,[M+H]+,20.0,test,Cc1ccc(S(=O)(=O)NC2CC(Cn3cccn3)C2)cc1N(C)C +526400,Cc1c(N(C)C)cc(S(=O)(=O)NC2CC(Cn3cccn3)C2)cc1,349.16927,[M+H]+,20.0,test,Cc1ccc(S(=O)(=O)NC2CC(Cn3cccn3)C2)cc1N(C)C +526401,Cc1c(N(C)C)cc(S(=O)(=O)NC2CC(Cn3cccn3)C2)cc1,349.16927,[M+H]+,60.0,test,Cc1ccc(S(=O)(=O)NC2CC(Cn3cccn3)C2)cc1N(C)C +526402,Cc1c(N(C)C)cc(S(=O)(=O)NC2CC(Cn3cccn3)C2)cc1,349.16927,[M+H]+,30.0,test,Cc1ccc(S(=O)(=O)NC2CC(Cn3cccn3)C2)cc1N(C)C +526403,Cc1c(N(C)C)cc(S(=O)(=O)NC2CC(Cn3cccn3)C2)cc1,349.16927,[M+H]+,20.0,test,Cc1ccc(S(=O)(=O)NC2CC(Cn3cccn3)C2)cc1N(C)C +526404,Cc1c(N(C)C)cc(S(=O)(=O)NC2CC(Cn3cccn3)C2)cc1,349.16927,[M+H]+,60.0,test,Cc1ccc(S(=O)(=O)NC2CC(Cn3cccn3)C2)cc1N(C)C +526405,Cc1c(N(C)C)cc(S(=O)(=O)NC2CC(Cn3cccn3)C2)cc1,349.16927,[M+H]+,30.0,test,Cc1ccc(S(=O)(=O)NC2CC(Cn3cccn3)C2)cc1N(C)C +526406,Cc1c(N(C)C)cc(S(=O)(=O)NC2CC(Cn3cccn3)C2)cc1,349.16927,[M+H]+,20.0,test,Cc1ccc(S(=O)(=O)NC2CC(Cn3cccn3)C2)cc1N(C)C +526407,CC(C)n1cc(S(=O)(=O)N2CCN(C)CC2c2ccccc2)cn1,349.16927,[M+H]+,20.0,test,CC(C)n1cc(S(=O)(=O)N2CCN(C)CC2c2ccccc2)cn1 +526408,CC(C)n1cc(S(=O)(=O)N2CCN(C)CC2c2ccccc2)cn1,349.16927,[M+H]+,20.0,test,CC(C)n1cc(S(=O)(=O)N2CCN(C)CC2c2ccccc2)cn1 +526409,CC(C)n1cc(S(=O)(=O)N2CCN(C)CC2c2ccccc2)cn1,349.16927,[M+H]+,60.0,test,CC(C)n1cc(S(=O)(=O)N2CCN(C)CC2c2ccccc2)cn1 +526410,CC(C)n1cc(S(=O)(=O)N2CCN(C)CC2c2ccccc2)cn1,349.16927,[M+H]+,20.0,test,CC(C)n1cc(S(=O)(=O)N2CCN(C)CC2c2ccccc2)cn1 +526411,CC(C)n1cc(S(=O)(=O)N2CCN(C)CC2c2ccccc2)cn1,349.16927,[M+H]+,45.0,test,CC(C)n1cc(S(=O)(=O)N2CCN(C)CC2c2ccccc2)cn1 +526412,CC(C)n1cc(S(=O)(=O)N2CCN(C)CC2c2ccccc2)cn1,349.16927,[M+H]+,60.0,test,CC(C)n1cc(S(=O)(=O)N2CCN(C)CC2c2ccccc2)cn1 +526413,CC(C)n1cc(S(=O)(=O)N2CCN(C)CC2c2ccccc2)cn1,349.16927,[M+H]+,20.0,test,CC(C)n1cc(S(=O)(=O)N2CCN(C)CC2c2ccccc2)cn1 +526414,CC(C)n1cc(S(=O)(=O)N2CCN(C)CC2c2ccccc2)cn1,349.16927,[M+H]+,45.0,test,CC(C)n1cc(S(=O)(=O)N2CCN(C)CC2c2ccccc2)cn1 +526415,Cc1c(N(C)C)cc(S(=O)(=O)N2CCC(c3nccn3C)C2)cc1,349.16927,[M+H]+,20.0,test,Cc1ccc(S(=O)(=O)N2CCC(c3nccn3C)C2)cc1N(C)C +526416,Cc1c(N(C)C)cc(S(=O)(=O)N2CCC(c3nccn3C)C2)cc1,349.16927,[M+H]+,20.0,test,Cc1ccc(S(=O)(=O)N2CCC(c3nccn3C)C2)cc1N(C)C +526417,Cc1c(N(C)C)cc(S(=O)(=O)N2CCC(c3nccn3C)C2)cc1,349.16927,[M+H]+,60.0,test,Cc1ccc(S(=O)(=O)N2CCC(c3nccn3C)C2)cc1N(C)C +526418,Cc1c(N(C)C)cc(S(=O)(=O)N2CCC(c3nccn3C)C2)cc1,349.16927,[M+H]+,20.0,test,Cc1ccc(S(=O)(=O)N2CCC(c3nccn3C)C2)cc1N(C)C +526419,Cc1c(N(C)C)cc(S(=O)(=O)N2CCC(c3nccn3C)C2)cc1,349.16927,[M+H]+,45.0,test,Cc1ccc(S(=O)(=O)N2CCC(c3nccn3C)C2)cc1N(C)C +526420,CSc1nc(C2CC2)cc(N2CCN(C(=O)C3CCCO3)CC2)n1,349.16927,[M+H]+,20.0,test,CSc1nc(C2CC2)cc(N2CCN(C(=O)C3CCCO3)CC2)n1 +526421,CSc1nc(C2CC2)cc(N2CCN(C(=O)C3CCCO3)CC2)n1,349.16927,[M+H]+,20.0,test,CSc1nc(C2CC2)cc(N2CCN(C(=O)C3CCCO3)CC2)n1 +526422,CSc1nc(C2CC2)cc(N2CCN(C(=O)C3CCCO3)CC2)n1,349.16927,[M+H]+,60.0,test,CSc1nc(C2CC2)cc(N2CCN(C(=O)C3CCCO3)CC2)n1 +526423,CSc1nc(C2CC2)cc(N2CCN(C(=O)C3CCCO3)CC2)n1,349.16927,[M+H]+,20.0,test,CSc1nc(C2CC2)cc(N2CCN(C(=O)C3CCCO3)CC2)n1 +526424,CSc1nc(C2CC2)cc(N2CCN(C(=O)C3CCCO3)CC2)n1,349.16927,[M+H]+,60.0,test,CSc1nc(C2CC2)cc(N2CCN(C(=O)C3CCCO3)CC2)n1 +526425,Cc1cc(C)c(S(=O)(=O)Nc2c(C)nc(N(C)C)nc2C)cc1C,349.16927,[M+H]+,20.0,test,Cc1cc(C)c(S(=O)(=O)Nc2c(C)nc(N(C)C)nc2C)cc1C +526426,Cc1cc(C)c(S(=O)(=O)Nc2c(C)nc(N(C)C)nc2C)cc1C,349.16927,[M+H]+,20.0,test,Cc1cc(C)c(S(=O)(=O)Nc2c(C)nc(N(C)C)nc2C)cc1C +526427,Cc1cc(C)c(S(=O)(=O)Nc2c(C)nc(N(C)C)nc2C)cc1C,349.16927,[M+H]+,60.0,test,Cc1cc(C)c(S(=O)(=O)Nc2c(C)nc(N(C)C)nc2C)cc1C +526428,Cc1cc(C)c(S(=O)(=O)Nc2c(C)nc(N(C)C)nc2C)cc1C,349.16927,[M+H]+,20.0,test,Cc1cc(C)c(S(=O)(=O)Nc2c(C)nc(N(C)C)nc2C)cc1C +526429,Cc1cc(C)c(S(=O)(=O)Nc2c(C)nc(N(C)C)nc2C)cc1C,349.16927,[M+H]+,45.0,test,Cc1cc(C)c(S(=O)(=O)Nc2c(C)nc(N(C)C)nc2C)cc1C +526430,Cc1cc(C)c(S(=O)(=O)Nc2c(C)nc(N(C)C)nc2C)cc1C,349.16927,[M+H]+,60.0,test,Cc1cc(C)c(S(=O)(=O)Nc2c(C)nc(N(C)C)nc2C)cc1C +526431,Cc1cc(C)c(S(=O)(=O)Nc2c(C)nc(N(C)C)nc2C)cc1C,349.16927,[M+H]+,20.0,test,Cc1cc(C)c(S(=O)(=O)Nc2c(C)nc(N(C)C)nc2C)cc1C +526432,Cc1cc(C)c(S(=O)(=O)Nc2c(C)nc(N(C)C)nc2C)cc1C,349.16927,[M+H]+,45.0,test,Cc1cc(C)c(S(=O)(=O)Nc2c(C)nc(N(C)C)nc2C)cc1C +526433,CCCCS(=O)(=O)NCCn1nc(-c2ccccn2)cc1C1CC1,347.15472,[M-H]-,20.0,test,CCCCS(=O)(=O)NCCn1nc(-c2ccccn2)cc1C1CC1 +526434,CCCCS(=O)(=O)NCCn1nc(-c2ccccn2)cc1C1CC1,347.15472,[M-H]-,20.0,test,CCCCS(=O)(=O)NCCn1nc(-c2ccccn2)cc1C1CC1 +526435,CCCCS(=O)(=O)NCCn1nc(-c2ccccn2)cc1C1CC1,347.15472,[M-H]-,60.0,test,CCCCS(=O)(=O)NCCn1nc(-c2ccccn2)cc1C1CC1 +526436,CCCCS(=O)(=O)NCCn1nc(-c2ccccn2)cc1C1CC1,347.15472,[M-H]-,30.0,test,CCCCS(=O)(=O)NCCn1nc(-c2ccccn2)cc1C1CC1 +526437,CCCCS(=O)(=O)NCCn1nc(-c2ccccn2)cc1C1CC1,347.15472,[M-H]-,20.0,test,CCCCS(=O)(=O)NCCn1nc(-c2ccccn2)cc1C1CC1 +526438,Cn1cccc1C(CNC(=O)NCc1cccs1)N1CCOCC1,393.1602,[M+FA]-,20.0,test,Cn1cccc1C(CNC(=O)NCc1cccs1)N1CCOCC1 +526439,Cn1cccc1C(CNC(=O)NCc1cccs1)N1CCOCC1,393.1602,[M+FA]-,20.0,test,Cn1cccc1C(CNC(=O)NCc1cccs1)N1CCOCC1 +526440,Cn1cccc1C(CNC(=O)NCc1cccs1)N1CCOCC1,393.1602,[M+FA]-,60.0,test,Cn1cccc1C(CNC(=O)NCc1cccs1)N1CCOCC1 +526441,Cn1cccc1C(CNC(=O)NCc1cccs1)N1CCOCC1,393.1602,[M+FA]-,15.0,test,Cn1cccc1C(CNC(=O)NCc1cccs1)N1CCOCC1 +526442,Cn1cccc1C(CNC(=O)NCc1cccs1)N1CCOCC1,393.1602,[M+FA]-,20.0,test,Cn1cccc1C(CNC(=O)NCc1cccs1)N1CCOCC1 +526443,CC(C)Cc1nnc(NC(=O)CC2(n3cccc3)CCOCC2)s1,347.15472,[M-H]-,20.0,test,CC(C)Cc1nnc(NC(=O)CC2(n3cccc3)CCOCC2)s1 +526444,CC(C)Cc1nnc(NC(=O)CC2(n3cccc3)CCOCC2)s1,347.15472,[M-H]-,20.0,test,CC(C)Cc1nnc(NC(=O)CC2(n3cccc3)CCOCC2)s1 +526445,CC(C)Cc1nnc(NC(=O)CC2(n3cccc3)CCOCC2)s1,347.15472,[M-H]-,45.0,test,CC(C)Cc1nnc(NC(=O)CC2(n3cccc3)CCOCC2)s1 +526446,CC(C)Cc1nnc(NC(=O)CC2(n3cccc3)CCOCC2)s1,347.15472,[M-H]-,60.0,test,CC(C)Cc1nnc(NC(=O)CC2(n3cccc3)CCOCC2)s1 +526447,CC(C)Cc1nnc(NC(=O)CC2(n3cccc3)CCOCC2)s1,347.15472,[M-H]-,20.0,test,CC(C)Cc1nnc(NC(=O)CC2(n3cccc3)CCOCC2)s1 +526448,CC(C)Cc1nnc(NC(=O)CC2(n3cccc3)CCOCC2)s1,347.15472,[M-H]-,45.0,test,CC(C)Cc1nnc(NC(=O)CC2(n3cccc3)CCOCC2)s1 +526449,CC(C)Cc1nnc(NC(=O)CC2(n3cccc3)CCOCC2)s1,347.15472,[M-H]-,60.0,test,CC(C)Cc1nnc(NC(=O)CC2(n3cccc3)CCOCC2)s1 +526450,CC(C)Cc1nnc(NC(=O)CC2(n3cccc3)CCOCC2)s1,347.15472,[M-H]-,20.0,test,CC(C)Cc1nnc(NC(=O)CC2(n3cccc3)CCOCC2)s1 +526451,Cc1cc(C)c(S(=O)(=O)Nc2c(C)nc(N(C)C)nc2C)cc1C,349.16927,[M+H]+,20.0,test,Cc1cc(C)c(S(=O)(=O)Nc2c(C)nc(N(C)C)nc2C)cc1C +526452,Cc1cc(C)c(S(=O)(=O)Nc2c(C)nc(N(C)C)nc2C)cc1C,349.16927,[M+H]+,20.0,test,Cc1cc(C)c(S(=O)(=O)Nc2c(C)nc(N(C)C)nc2C)cc1C +526453,Cc1cc(C)c(S(=O)(=O)Nc2c(C)nc(N(C)C)nc2C)cc1C,349.16927,[M+H]+,30.0,test,Cc1cc(C)c(S(=O)(=O)Nc2c(C)nc(N(C)C)nc2C)cc1C +526454,Cc1cc(C)c(S(=O)(=O)Nc2c(C)nc(N(C)C)nc2C)cc1C,349.16927,[M+H]+,60.0,test,Cc1cc(C)c(S(=O)(=O)Nc2c(C)nc(N(C)C)nc2C)cc1C +526455,Cc1cc(C)c(S(=O)(=O)Nc2c(C)nc(N(C)C)nc2C)cc1C,349.16927,[M+H]+,20.0,test,Cc1cc(C)c(S(=O)(=O)Nc2c(C)nc(N(C)C)nc2C)cc1C +526456,Cc1cc(C)c(S(=O)(=O)Nc2c(C)nc(N(C)C)nc2C)cc1C,349.16927,[M+H]+,45.0,test,Cc1cc(C)c(S(=O)(=O)Nc2c(C)nc(N(C)C)nc2C)cc1C +526457,Cc1cc(C)c(S(=O)(=O)Nc2c(C)nc(N(C)C)nc2C)cc1C,349.16927,[M+H]+,60.0,test,Cc1cc(C)c(S(=O)(=O)Nc2c(C)nc(N(C)C)nc2C)cc1C +526458,Cc1cc(C)c(S(=O)(=O)Nc2c(C)nc(N(C)C)nc2C)cc1C,349.16927,[M+H]+,20.0,test,Cc1cc(C)c(S(=O)(=O)Nc2c(C)nc(N(C)C)nc2C)cc1C +526459,CC(C)(C)c1ccc(S(=O)(=O)N2CCC(n3nccn3)CC2)cc1,349.16927,[M+H]+,20.0,test,CC(C)(C)c1ccc(S(=O)(=O)N2CCC(n3nccn3)CC2)cc1 +526460,CC(C)(C)c1ccc(S(=O)(=O)N2CCC(n3nccn3)CC2)cc1,349.16927,[M+H]+,20.0,test,CC(C)(C)c1ccc(S(=O)(=O)N2CCC(n3nccn3)CC2)cc1 +526461,CC(C)(C)c1ccc(S(=O)(=O)N2CCC(n3nccn3)CC2)cc1,349.16927,[M+H]+,30.0,test,CC(C)(C)c1ccc(S(=O)(=O)N2CCC(n3nccn3)CC2)cc1 +526462,CC(C)(C)c1ccc(S(=O)(=O)N2CCC(n3nccn3)CC2)cc1,349.16927,[M+H]+,60.0,test,CC(C)(C)c1ccc(S(=O)(=O)N2CCC(n3nccn3)CC2)cc1 +526463,CC(C)(C)c1ccc(S(=O)(=O)N2CCC(n3nccn3)CC2)cc1,349.16927,[M+H]+,20.0,test,CC(C)(C)c1ccc(S(=O)(=O)N2CCC(n3nccn3)CC2)cc1 +526464,CC(C)Cc1nnc(NC(=O)CC2(n3cccc3)CCOCC2)s1,349.16927,[M+H]+,20.0,test,CC(C)Cc1nnc(NC(=O)CC2(n3cccc3)CCOCC2)s1 +526465,CC(C)Cc1nnc(NC(=O)CC2(n3cccc3)CCOCC2)s1,349.16927,[M+H]+,20.0,test,CC(C)Cc1nnc(NC(=O)CC2(n3cccc3)CCOCC2)s1 +526466,CC(C)Cc1nnc(NC(=O)CC2(n3cccc3)CCOCC2)s1,349.16927,[M+H]+,60.0,test,CC(C)Cc1nnc(NC(=O)CC2(n3cccc3)CCOCC2)s1 +526467,CC(C)Cc1nnc(NC(=O)CC2(n3cccc3)CCOCC2)s1,349.16927,[M+H]+,30.0,test,CC(C)Cc1nnc(NC(=O)CC2(n3cccc3)CCOCC2)s1 +526468,CC(C)Cc1nnc(NC(=O)CC2(n3cccc3)CCOCC2)s1,349.16927,[M+H]+,20.0,test,CC(C)Cc1nnc(NC(=O)CC2(n3cccc3)CCOCC2)s1 +526469,CCCCS(=O)(=O)NCCn1nc(-c2ccccn2)cc1C1CC1,349.16927,[M+H]+,20.0,test,CCCCS(=O)(=O)NCCn1nc(-c2ccccn2)cc1C1CC1 +526470,CCCCS(=O)(=O)NCCn1nc(-c2ccccn2)cc1C1CC1,349.16927,[M+H]+,20.0,test,CCCCS(=O)(=O)NCCn1nc(-c2ccccn2)cc1C1CC1 +526471,CCCCS(=O)(=O)NCCn1nc(-c2ccccn2)cc1C1CC1,349.16927,[M+H]+,60.0,test,CCCCS(=O)(=O)NCCn1nc(-c2ccccn2)cc1C1CC1 +526472,CCCCS(=O)(=O)NCCn1nc(-c2ccccn2)cc1C1CC1,349.16927,[M+H]+,15.0,test,CCCCS(=O)(=O)NCCn1nc(-c2ccccn2)cc1C1CC1 +526473,CCCCS(=O)(=O)NCCn1nc(-c2ccccn2)cc1C1CC1,349.16927,[M+H]+,20.0,test,CCCCS(=O)(=O)NCCn1nc(-c2ccccn2)cc1C1CC1 +526474,CCCCS(=O)(=O)NCCn1nc(-c2ccccn2)cc1C1CC1,349.16927,[M+H]+,45.0,test,CCCCS(=O)(=O)NCCn1nc(-c2ccccn2)cc1C1CC1 +526475,CCCCS(=O)(=O)NCCn1nc(-c2ccccn2)cc1C1CC1,349.16927,[M+H]+,20.0,test,CCCCS(=O)(=O)NCCn1nc(-c2ccccn2)cc1C1CC1 +526476,CCCCS(=O)(=O)NCCn1nc(-c2ccccn2)cc1C1CC1,349.16927,[M+H]+,60.0,test,CCCCS(=O)(=O)NCCn1nc(-c2ccccn2)cc1C1CC1 +526477,CCCCS(=O)(=O)NCCn1nc(-c2ccccn2)cc1C1CC1,371.15121,[M+Na]+,20.0,test,CCCCS(=O)(=O)NCCn1nc(-c2ccccn2)cc1C1CC1 +526478,CCCCS(=O)(=O)NCCn1nc(-c2ccccn2)cc1C1CC1,371.15121,[M+Na]+,45.0,test,CCCCS(=O)(=O)NCCn1nc(-c2ccccn2)cc1C1CC1 +526479,CCCCS(=O)(=O)NCCn1nc(-c2ccccn2)cc1C1CC1,371.15121,[M+Na]+,60.0,test,CCCCS(=O)(=O)NCCn1nc(-c2ccccn2)cc1C1CC1 +526480,CCCCS(=O)(=O)NCCn1nc(-c2ccccn2)cc1C1CC1,371.15121,[M+Na]+,20.0,test,CCCCS(=O)(=O)NCCn1nc(-c2ccccn2)cc1C1CC1 +526481,CCOc1ccc(OCCSc2nnnn2C2CCCCC2)cc1,349.16927,[M+H]+,20.0,test,CCOc1ccc(OCCSc2nnnn2C2CCCCC2)cc1 +526482,CCOc1ccc(OCCSc2nnnn2C2CCCCC2)cc1,349.16927,[M+H]+,20.0,test,CCOc1ccc(OCCSc2nnnn2C2CCCCC2)cc1 +526483,CCOc1ccc(OCCSc2nnnn2C2CCCCC2)cc1,349.16927,[M+H]+,60.0,test,CCOc1ccc(OCCSc2nnnn2C2CCCCC2)cc1 +526484,CCOc1ccc(OCCSc2nnnn2C2CCCCC2)cc1,349.16927,[M+H]+,30.0,test,CCOc1ccc(OCCSc2nnnn2C2CCCCC2)cc1 +526485,CCOc1ccc(OCCSc2nnnn2C2CCCCC2)cc1,349.16927,[M+H]+,20.0,test,CCOc1ccc(OCCSc2nnnn2C2CCCCC2)cc1 +526486,CCOc1ccc(OCCSc2nnnn2C2CCCCC2)cc1,349.16927,[M+H]+,30.0,test,CCOc1ccc(OCCSc2nnnn2C2CCCCC2)cc1 +526487,CCOc1ccc(OCCSc2nnnn2C2CCCCC2)cc1,349.16927,[M+H]+,20.0,test,CCOc1ccc(OCCSc2nnnn2C2CCCCC2)cc1 +526488,CCOc1ccc(OCCSc2nnnn2C2CCCCC2)cc1,349.16927,[M+H]+,60.0,test,CCOc1ccc(OCCSc2nnnn2C2CCCCC2)cc1 +526489,Cn1cccc1C(CNC(=O)NCc1cccs1)N1CCOCC1,349.16927,[M+H]+,20.0,test,Cn1cccc1C(CNC(=O)NCc1cccs1)N1CCOCC1 +526490,Cn1cccc1C(CNC(=O)NCc1cccs1)N1CCOCC1,349.16927,[M+H]+,20.0,test,Cn1cccc1C(CNC(=O)NCc1cccs1)N1CCOCC1 +526491,Cn1cccc1C(CNC(=O)NCc1cccs1)N1CCOCC1,349.16927,[M+H]+,15.0,test,Cn1cccc1C(CNC(=O)NCc1cccs1)N1CCOCC1 +526492,Cn1cccc1C(CNC(=O)NCc1cccs1)N1CCOCC1,349.16927,[M+H]+,60.0,test,Cn1cccc1C(CNC(=O)NCc1cccs1)N1CCOCC1 +526493,Cn1cccc1C(CNC(=O)NCc1cccs1)N1CCOCC1,349.16927,[M+H]+,20.0,test,Cn1cccc1C(CNC(=O)NCc1cccs1)N1CCOCC1 +526494,Cn1cccc1C(CNC(=O)NCc1cccs1)N1CCOCC1,349.16927,[M+H]+,45.0,test,Cn1cccc1C(CNC(=O)NCc1cccs1)N1CCOCC1 +526495,Cn1cccc1C(CNC(=O)NCc1cccs1)N1CCOCC1,349.16927,[M+H]+,20.0,test,Cn1cccc1C(CNC(=O)NCc1cccs1)N1CCOCC1 +526496,Cn1cccc1C(CNC(=O)NCc1cccs1)N1CCOCC1,349.16927,[M+H]+,60.0,test,Cn1cccc1C(CNC(=O)NCc1cccs1)N1CCOCC1 +526497,Cc1cnc(N2CCN(c3nc(C(C)C)nc(C)c3)CC2)nc1,313.21352,[M+H]+,20.0,test,Cc1cnc(N2CCN(c3cc(C)nc(C(C)C)n3)CC2)nc1 +526498,Cc1cnc(N2CCN(c3nc(C(C)C)nc(C)c3)CC2)nc1,313.21352,[M+H]+,20.0,test,Cc1cnc(N2CCN(c3cc(C)nc(C(C)C)n3)CC2)nc1 +526499,Cc1cnc(N2CCN(c3nc(C(C)C)nc(C)c3)CC2)nc1,313.21352,[M+H]+,60.0,test,Cc1cnc(N2CCN(c3cc(C)nc(C(C)C)n3)CC2)nc1 +526500,Cc1cnc(N2CCN(c3nc(C(C)C)nc(C)c3)CC2)nc1,313.21352,[M+H]+,20.0,test,Cc1cnc(N2CCN(c3cc(C)nc(C(C)C)n3)CC2)nc1 +526501,Cc1cnc(N2CCN(c3nc(C(C)C)nc(C)c3)CC2)nc1,313.21352,[M+H]+,45.0,test,Cc1cnc(N2CCN(c3cc(C)nc(C(C)C)n3)CC2)nc1 +526502,Cc1cnc(N2CCN(c3nc(C(C)C)nc(C)c3)CC2)nc1,313.21352,[M+H]+,60.0,test,Cc1cnc(N2CCN(c3cc(C)nc(C(C)C)n3)CC2)nc1 +526503,Cc1cnc(N2CCN(c3nc(C(C)C)nc(C)c3)CC2)nc1,313.21352,[M+H]+,20.0,test,Cc1cnc(N2CCN(c3cc(C)nc(C(C)C)n3)CC2)nc1 +526504,Cc1cnc(N2CCN(c3nc(C(C)C)nc(C)c3)CC2)nc1,313.21352,[M+H]+,45.0,test,Cc1cnc(N2CCN(c3cc(C)nc(C(C)C)n3)CC2)nc1 +526505,Cc1nn(-c2nnc(NC3CCN(C4CC4)CC3)cc2)c(C)c1,313.21352,[M+H]+,20.0,test,Cc1cc(C)n(-c2ccc(NC3CCN(C4CC4)CC3)nn2)n1 +526506,Cc1nn(-c2nnc(NC3CCN(C4CC4)CC3)cc2)c(C)c1,313.21352,[M+H]+,20.0,test,Cc1cc(C)n(-c2ccc(NC3CCN(C4CC4)CC3)nn2)n1 +526507,Cc1nn(-c2nnc(NC3CCN(C4CC4)CC3)cc2)c(C)c1,313.21352,[M+H]+,30.0,test,Cc1cc(C)n(-c2ccc(NC3CCN(C4CC4)CC3)nn2)n1 +526508,Cc1nn(-c2nnc(NC3CCN(C4CC4)CC3)cc2)c(C)c1,313.21352,[M+H]+,60.0,test,Cc1cc(C)n(-c2ccc(NC3CCN(C4CC4)CC3)nn2)n1 +526509,Cc1nn(-c2nnc(NC3CCN(C4CC4)CC3)cc2)c(C)c1,313.21352,[M+H]+,15.0,test,Cc1cc(C)n(-c2ccc(NC3CCN(C4CC4)CC3)nn2)n1 +526510,Cc1nn(-c2nnc(NC3CCN(C4CC4)CC3)cc2)c(C)c1,313.21352,[M+H]+,20.0,test,Cc1cc(C)n(-c2ccc(NC3CCN(C4CC4)CC3)nn2)n1 +526511,Cc1nn(-c2nnc(NC3CCN(C4CC4)CC3)cc2)c(C)c1,313.21352,[M+H]+,60.0,test,Cc1cc(C)n(-c2ccc(NC3CCN(C4CC4)CC3)nn2)n1 +526512,Cc1nn(-c2nnc(NC3CCN(C4CC4)CC3)cc2)c(C)c1,313.21352,[M+H]+,20.0,test,Cc1cc(C)n(-c2ccc(NC3CCN(C4CC4)CC3)nn2)n1 +526513,Cc1cc(N2CCN(Cc3ccncc3)CC2)nc(N(C)C)n1,313.21352,[M+H]+,20.0,test,Cc1cc(N2CCN(Cc3ccncc3)CC2)nc(N(C)C)n1 +526514,Cc1cc(N2CCN(Cc3ccncc3)CC2)nc(N(C)C)n1,313.21352,[M+H]+,20.0,test,Cc1cc(N2CCN(Cc3ccncc3)CC2)nc(N(C)C)n1 +526515,Cc1cc(N2CCN(Cc3ccncc3)CC2)nc(N(C)C)n1,313.21352,[M+H]+,45.0,test,Cc1cc(N2CCN(Cc3ccncc3)CC2)nc(N(C)C)n1 +526516,Cc1cc(N2CCN(Cc3ccncc3)CC2)nc(N(C)C)n1,313.21352,[M+H]+,60.0,test,Cc1cc(N2CCN(Cc3ccncc3)CC2)nc(N(C)C)n1 +526517,Cc1cc(N2CCN(Cc3ccncc3)CC2)nc(N(C)C)n1,313.21352,[M+H]+,20.0,test,Cc1cc(N2CCN(Cc3ccncc3)CC2)nc(N(C)C)n1 +526518,Cc1cc(N2CCN(Cc3ccncc3)CC2)nc(N(C)C)n1,313.21352,[M+H]+,60.0,test,Cc1cc(N2CCN(Cc3ccncc3)CC2)nc(N(C)C)n1 +526519,Cc1cc(N2CCN(Cc3ccncc3)CC2)nc(N(C)C)n1,313.21352,[M+H]+,45.0,test,Cc1cc(N2CCN(Cc3ccncc3)CC2)nc(N(C)C)n1 +526520,Cc1cc(N2CCN(Cc3ccncc3)CC2)nc(N(C)C)n1,313.21352,[M+H]+,20.0,test,Cc1cc(N2CCN(Cc3ccncc3)CC2)nc(N(C)C)n1 +526521,CC(C)CNC(=O)N1CCC(C(O)c2ccc(Cl)cc2)CC1,307.15717,[M+H-H2O]+,30.0,test,CC(C)CNC(=O)N1CCC(C(O)c2ccc(Cl)cc2)CC1 +526522,CC(C)CNC(=O)N1CCC(C(O)c2ccc(Cl)cc2)CC1,307.15717,[M+H-H2O]+,30.0,test,CC(C)CNC(=O)N1CCC(C(O)c2ccc(Cl)cc2)CC1 +526523,CC(C)CNC(=O)N1CCC(C(O)c2ccc(Cl)cc2)CC1,307.15717,[M+H-H2O]+,20.0,test,CC(C)CNC(=O)N1CCC(C(O)c2ccc(Cl)cc2)CC1 +526524,CC(C)CNC(=O)N1CCC(C(O)c2ccc(Cl)cc2)CC1,307.15717,[M+H-H2O]+,60.0,test,CC(C)CNC(=O)N1CCC(C(O)c2ccc(Cl)cc2)CC1 +526525,CC(C)CNC(=O)N1CCC(C(O)c2ccc(Cl)cc2)CC1,307.15717,[M+H-H2O]+,30.0,test,CC(C)CNC(=O)N1CCC(C(O)c2ccc(Cl)cc2)CC1 +526526,CC(C)CNC(=O)N1CCC(C(O)c2ccc(Cl)cc2)CC1,325.16773,[M+H]+,20.0,test,CC(C)CNC(=O)N1CCC(C(O)c2ccc(Cl)cc2)CC1 +526527,CC(C)CNC(=O)N1CCC(C(O)c2ccc(Cl)cc2)CC1,325.16773,[M+H]+,20.0,test,CC(C)CNC(=O)N1CCC(C(O)c2ccc(Cl)cc2)CC1 +526528,CC(C)CNC(=O)N1CCC(C(O)c2ccc(Cl)cc2)CC1,325.16773,[M+H]+,15.0,test,CC(C)CNC(=O)N1CCC(C(O)c2ccc(Cl)cc2)CC1 +526529,CC(C)CNC(=O)N1CCC(C(O)c2ccc(Cl)cc2)CC1,325.16773,[M+H]+,60.0,test,CC(C)CNC(=O)N1CCC(C(O)c2ccc(Cl)cc2)CC1 +526530,CC(C)CNC(=O)N1CCC(C(O)c2ccc(Cl)cc2)CC1,325.16773,[M+H]+,20.0,test,CC(C)CNC(=O)N1CCC(C(O)c2ccc(Cl)cc2)CC1 +526531,CC(C)CNC(=O)N1CCC(C(O)c2ccc(Cl)cc2)CC1,325.16773,[M+H]+,45.0,test,CC(C)CNC(=O)N1CCC(C(O)c2ccc(Cl)cc2)CC1 +526532,CC(C)CNC(=O)N1CCC(C(O)c2ccc(Cl)cc2)CC1,325.16773,[M+H]+,60.0,test,CC(C)CNC(=O)N1CCC(C(O)c2ccc(Cl)cc2)CC1 +526533,CC(C)CNC(=O)N1CCC(C(O)c2ccc(Cl)cc2)CC1,325.16773,[M+H]+,20.0,test,CC(C)CNC(=O)N1CCC(C(O)c2ccc(Cl)cc2)CC1 +526534,O=S(=O)(CCCN1CCOCC1)N[C@H]1CCCc2c1cc(F)cc2,357.16427,[M+H]+,20.0,test,O=S(=O)(CCCN1CCOCC1)N[C@H]1CCCc2ccc(F)cc21 +526535,O=S(=O)(CCCN1CCOCC1)N[C@H]1CCCc2c1cc(F)cc2,357.16427,[M+H]+,20.0,test,O=S(=O)(CCCN1CCOCC1)N[C@H]1CCCc2ccc(F)cc21 +526536,O=S(=O)(CCCN1CCOCC1)N[C@H]1CCCc2c1cc(F)cc2,357.16427,[M+H]+,60.0,test,O=S(=O)(CCCN1CCOCC1)N[C@H]1CCCc2ccc(F)cc21 +526537,O=S(=O)(CCCN1CCOCC1)N[C@H]1CCCc2c1cc(F)cc2,357.16427,[M+H]+,30.0,test,O=S(=O)(CCCN1CCOCC1)N[C@H]1CCCc2ccc(F)cc21 +526538,O=S(=O)(CCCN1CCOCC1)N[C@H]1CCCc2c1cc(F)cc2,357.16427,[M+H]+,20.0,test,O=S(=O)(CCCN1CCOCC1)N[C@H]1CCCc2ccc(F)cc21 +526539,O=S(=O)(CCCN1CCOCC1)N[C@H]1CCCc2c1cc(F)cc2,357.16427,[M+H]+,60.0,test,O=S(=O)(CCCN1CCOCC1)N[C@H]1CCCc2ccc(F)cc21 +526540,O=S(=O)(CCCN1CCOCC1)N[C@H]1CCCc2c1cc(F)cc2,357.16427,[M+H]+,30.0,test,O=S(=O)(CCCN1CCOCC1)N[C@H]1CCCc2ccc(F)cc21 +526541,O=S(=O)(CCCN1CCOCC1)N[C@H]1CCCc2c1cc(F)cc2,357.16427,[M+H]+,20.0,test,O=S(=O)(CCCN1CCOCC1)N[C@H]1CCCc2ccc(F)cc21 +526542,CC1CN(C(=O)N[C@@H](C)c2cc(F)cnc2)CC1N1CCOCC1,337.20343,[M+H]+,20.0,test,CC1CN(C(=O)N[C@@H](C)c2cncc(F)c2)CC1N1CCOCC1 +526543,CC1CN(C(=O)N[C@@H](C)c2cc(F)cnc2)CC1N1CCOCC1,337.20343,[M+H]+,20.0,test,CC1CN(C(=O)N[C@@H](C)c2cncc(F)c2)CC1N1CCOCC1 +526544,CC1CN(C(=O)N[C@@H](C)c2cc(F)cnc2)CC1N1CCOCC1,337.20343,[M+H]+,60.0,test,CC1CN(C(=O)N[C@@H](C)c2cncc(F)c2)CC1N1CCOCC1 +526545,CC1CN(C(=O)N[C@@H](C)c2cc(F)cnc2)CC1N1CCOCC1,337.20343,[M+H]+,30.0,test,CC1CN(C(=O)N[C@@H](C)c2cncc(F)c2)CC1N1CCOCC1 +526546,CC1CN(C(=O)N[C@@H](C)c2cc(F)cnc2)CC1N1CCOCC1,337.20343,[M+H]+,20.0,test,CC1CN(C(=O)N[C@@H](C)c2cncc(F)c2)CC1N1CCOCC1 +526547,O=C(NCCN1CCS(=O)(=O)CC1)C1CCCCN1C(=O)c1ccco1,382.14422,[M-H]-,20.0,test,O=C(NCCN1CCS(=O)(=O)CC1)C1CCCCN1C(=O)c1ccco1 +526548,O=C(NCCN1CCS(=O)(=O)CC1)C1CCCCN1C(=O)c1ccco1,382.14422,[M-H]-,20.0,test,O=C(NCCN1CCS(=O)(=O)CC1)C1CCCCN1C(=O)c1ccco1 +526549,O=C(NCCN1CCS(=O)(=O)CC1)C1CCCCN1C(=O)c1ccco1,382.14422,[M-H]-,60.0,test,O=C(NCCN1CCS(=O)(=O)CC1)C1CCCCN1C(=O)c1ccco1 +526550,O=C(NCCN1CCS(=O)(=O)CC1)C1CCCCN1C(=O)c1ccco1,382.14422,[M-H]-,15.0,test,O=C(NCCN1CCS(=O)(=O)CC1)C1CCCCN1C(=O)c1ccco1 +526551,O=C(NCCN1CCS(=O)(=O)CC1)C1CCCCN1C(=O)c1ccco1,382.14422,[M-H]-,20.0,test,O=C(NCCN1CCS(=O)(=O)CC1)C1CCCCN1C(=O)c1ccco1 +526552,O=C(NCCN1CCS(=O)(=O)CC1)C1CCCCN1C(=O)c1ccco1,428.14969,[M+FA]-,20.0,test,O=C(NCCN1CCS(=O)(=O)CC1)C1CCCCN1C(=O)c1ccco1 +526553,O=C(NCCN1CCS(=O)(=O)CC1)C1CCCCN1C(=O)c1ccco1,428.14969,[M+FA]-,20.0,test,O=C(NCCN1CCS(=O)(=O)CC1)C1CCCCN1C(=O)c1ccco1 +526554,O=C(NCCN1CCS(=O)(=O)CC1)C1CCCCN1C(=O)c1ccco1,428.14969,[M+FA]-,60.0,test,O=C(NCCN1CCS(=O)(=O)CC1)C1CCCCN1C(=O)c1ccco1 +526555,O=C(NCCN1CCS(=O)(=O)CC1)C1CCCCN1C(=O)c1ccco1,428.14969,[M+FA]-,15.0,test,O=C(NCCN1CCS(=O)(=O)CC1)C1CCCCN1C(=O)c1ccco1 +526556,O=C(NCCN1CCS(=O)(=O)CC1)C1CCCCN1C(=O)c1ccco1,428.14969,[M+FA]-,20.0,test,O=C(NCCN1CCS(=O)(=O)CC1)C1CCCCN1C(=O)c1ccco1 +526557,O=C(NCCN1CCS(=O)(=O)CC1)C1CCCCN1C(=O)c1ccco1,428.14969,[M+FA]-,60.0,test,O=C(NCCN1CCS(=O)(=O)CC1)C1CCCCN1C(=O)c1ccco1 +526558,O=C(NCCN1CCS(=O)(=O)CC1)C1CCCCN1C(=O)c1ccco1,428.14969,[M+FA]-,15.0,test,O=C(NCCN1CCS(=O)(=O)CC1)C1CCCCN1C(=O)c1ccco1 +526559,O=C(NCCN1CCS(=O)(=O)CC1)C1CCCCN1C(=O)c1ccco1,428.14969,[M+FA]-,20.0,test,O=C(NCCN1CCS(=O)(=O)CC1)C1CCCCN1C(=O)c1ccco1 +526560,O=C(NCCN1CCS(=O)(=O)CC1)C1CCCCN1C(=O)c1ccco1,384.15877,[M+H]+,20.0,test,O=C(NCCN1CCS(=O)(=O)CC1)C1CCCCN1C(=O)c1ccco1 +526561,O=C(NCCN1CCS(=O)(=O)CC1)C1CCCCN1C(=O)c1ccco1,384.15877,[M+H]+,20.0,test,O=C(NCCN1CCS(=O)(=O)CC1)C1CCCCN1C(=O)c1ccco1 +526562,O=C(NCCN1CCS(=O)(=O)CC1)C1CCCCN1C(=O)c1ccco1,384.15877,[M+H]+,60.0,test,O=C(NCCN1CCS(=O)(=O)CC1)C1CCCCN1C(=O)c1ccco1 +526563,O=C(NCCN1CCS(=O)(=O)CC1)C1CCCCN1C(=O)c1ccco1,384.15877,[M+H]+,30.0,test,O=C(NCCN1CCS(=O)(=O)CC1)C1CCCCN1C(=O)c1ccco1 +526564,O=C(NCCN1CCS(=O)(=O)CC1)C1CCCCN1C(=O)c1ccco1,384.15877,[M+H]+,20.0,test,O=C(NCCN1CCS(=O)(=O)CC1)C1CCCCN1C(=O)c1ccco1 +526565,O=C(NCCN1CCS(=O)(=O)CC1)C1CCCCN1C(=O)c1ccco1,384.15877,[M+H]+,60.0,test,O=C(NCCN1CCS(=O)(=O)CC1)C1CCCCN1C(=O)c1ccco1 +526566,O=C(NCCN1CCS(=O)(=O)CC1)C1CCCCN1C(=O)c1ccco1,384.15877,[M+H]+,30.0,test,O=C(NCCN1CCS(=O)(=O)CC1)C1CCCCN1C(=O)c1ccco1 +526567,O=C(NCCN1CCS(=O)(=O)CC1)C1CCCCN1C(=O)c1ccco1,384.15877,[M+H]+,20.0,test,O=C(NCCN1CCS(=O)(=O)CC1)C1CCCCN1C(=O)c1ccco1 +526568,C=CCN1CCCC1CNC(=O)c1c(OC)c(OC)cc(S(N)(=O)=O)c1,382.14422,[M-H]-,20.0,test,C=CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)cc(OC)c1OC +526569,C=CCN1CCCC1CNC(=O)c1c(OC)c(OC)cc(S(N)(=O)=O)c1,382.14422,[M-H]-,20.0,test,C=CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)cc(OC)c1OC +526570,C=CCN1CCCC1CNC(=O)c1c(OC)c(OC)cc(S(N)(=O)=O)c1,382.14422,[M-H]-,60.0,test,C=CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)cc(OC)c1OC +526571,C=CCN1CCCC1CNC(=O)c1c(OC)c(OC)cc(S(N)(=O)=O)c1,382.14422,[M-H]-,30.0,test,C=CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)cc(OC)c1OC +526572,C=CCN1CCCC1CNC(=O)c1c(OC)c(OC)cc(S(N)(=O)=O)c1,382.14422,[M-H]-,20.0,test,C=CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)cc(OC)c1OC +526573,C=CCN1CCCC1CNC(=O)c1c(OC)c(OC)cc(S(N)(=O)=O)c1,418.12089,[M+Cl]-,20.0,test,C=CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)cc(OC)c1OC +526574,C=CCN1CCCC1CNC(=O)c1c(OC)c(OC)cc(S(N)(=O)=O)c1,418.12089,[M+Cl]-,20.0,test,C=CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)cc(OC)c1OC +526575,C=CCN1CCCC1CNC(=O)c1c(OC)c(OC)cc(S(N)(=O)=O)c1,418.12089,[M+Cl]-,60.0,test,C=CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)cc(OC)c1OC +526576,C=CCN1CCCC1CNC(=O)c1c(OC)c(OC)cc(S(N)(=O)=O)c1,418.12089,[M+Cl]-,15.0,test,C=CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)cc(OC)c1OC +526577,C=CCN1CCCC1CNC(=O)c1c(OC)c(OC)cc(S(N)(=O)=O)c1,418.12089,[M+Cl]-,20.0,test,C=CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)cc(OC)c1OC +526578,C=CCN1CCCC1CNC(=O)c1c(OC)c(OC)cc(S(N)(=O)=O)c1,428.14969,[M+FA]-,20.0,test,C=CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)cc(OC)c1OC +526579,C=CCN1CCCC1CNC(=O)c1c(OC)c(OC)cc(S(N)(=O)=O)c1,428.14969,[M+FA]-,20.0,test,C=CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)cc(OC)c1OC +526580,C=CCN1CCCC1CNC(=O)c1c(OC)c(OC)cc(S(N)(=O)=O)c1,428.14969,[M+FA]-,60.0,test,C=CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)cc(OC)c1OC +526581,C=CCN1CCCC1CNC(=O)c1c(OC)c(OC)cc(S(N)(=O)=O)c1,428.14969,[M+FA]-,15.0,test,C=CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)cc(OC)c1OC +526582,C=CCN1CCCC1CNC(=O)c1c(OC)c(OC)cc(S(N)(=O)=O)c1,428.14969,[M+FA]-,20.0,test,C=CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)cc(OC)c1OC +526583,C=CCN1CCCC1CNC(=O)c1c(OC)c(OC)cc(S(N)(=O)=O)c1,384.15877,[M+H]+,20.0,test,C=CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)cc(OC)c1OC +526584,C=CCN1CCCC1CNC(=O)c1c(OC)c(OC)cc(S(N)(=O)=O)c1,384.15877,[M+H]+,20.0,test,C=CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)cc(OC)c1OC +526585,C=CCN1CCCC1CNC(=O)c1c(OC)c(OC)cc(S(N)(=O)=O)c1,384.15877,[M+H]+,60.0,test,C=CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)cc(OC)c1OC +526586,C=CCN1CCCC1CNC(=O)c1c(OC)c(OC)cc(S(N)(=O)=O)c1,384.15877,[M+H]+,20.0,test,C=CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)cc(OC)c1OC +526587,C=CCN1CCCC1CNC(=O)c1c(OC)c(OC)cc(S(N)(=O)=O)c1,384.15877,[M+H]+,45.0,test,C=CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)cc(OC)c1OC +526588,C=CCN1CCCC1CNC(=O)c1c(OC)c(OC)cc(S(N)(=O)=O)c1,384.15877,[M+H]+,60.0,test,C=CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)cc(OC)c1OC +526589,C=CCN1CCCC1CNC(=O)c1c(OC)c(OC)cc(S(N)(=O)=O)c1,384.15877,[M+H]+,20.0,test,C=CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)cc(OC)c1OC +526590,C=CCN1CCCC1CNC(=O)c1c(OC)c(OC)cc(S(N)(=O)=O)c1,384.15877,[M+H]+,45.0,test,C=CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)cc(OC)c1OC +526591,Cc1noc(C)c1S(=O)(=O)N1C2CCC1CC1(C2)CN(C)C(=O)C(C)O1,384.15877,[M+H]+,20.0,test,Cc1noc(C)c1S(=O)(=O)N1C2CCC1CC1(C2)CN(C)C(=O)C(C)O1 +526592,Cc1noc(C)c1S(=O)(=O)N1C2CCC1CC1(C2)CN(C)C(=O)C(C)O1,384.15877,[M+H]+,20.0,test,Cc1noc(C)c1S(=O)(=O)N1C2CCC1CC1(C2)CN(C)C(=O)C(C)O1 +526593,Cc1noc(C)c1S(=O)(=O)N1C2CCC1CC1(C2)CN(C)C(=O)C(C)O1,384.15877,[M+H]+,60.0,test,Cc1noc(C)c1S(=O)(=O)N1C2CCC1CC1(C2)CN(C)C(=O)C(C)O1 +526594,Cc1noc(C)c1S(=O)(=O)N1C2CCC1CC1(C2)CN(C)C(=O)C(C)O1,384.15877,[M+H]+,20.0,test,Cc1noc(C)c1S(=O)(=O)N1C2CCC1CC1(C2)CN(C)C(=O)C(C)O1 +526595,Cc1noc(C)c1S(=O)(=O)N1C2CCC1CC1(C2)CN(C)C(=O)C(C)O1,384.15877,[M+H]+,45.0,test,Cc1noc(C)c1S(=O)(=O)N1C2CCC1CC1(C2)CN(C)C(=O)C(C)O1 +526596,COC(=O)Nc1ccc(S(=O)(=O)N2CCCN(C3CCOC3)CC2)cc1,382.14422,[M-H]-,20.0,test,COC(=O)Nc1ccc(S(=O)(=O)N2CCCN(C3CCOC3)CC2)cc1 +526597,COC(=O)Nc1ccc(S(=O)(=O)N2CCCN(C3CCOC3)CC2)cc1,382.14422,[M-H]-,20.0,test,COC(=O)Nc1ccc(S(=O)(=O)N2CCCN(C3CCOC3)CC2)cc1 +526598,COC(=O)Nc1ccc(S(=O)(=O)N2CCCN(C3CCOC3)CC2)cc1,382.14422,[M-H]-,45.0,test,COC(=O)Nc1ccc(S(=O)(=O)N2CCCN(C3CCOC3)CC2)cc1 +526599,COC(=O)Nc1ccc(S(=O)(=O)N2CCCN(C3CCOC3)CC2)cc1,382.14422,[M-H]-,60.0,test,COC(=O)Nc1ccc(S(=O)(=O)N2CCCN(C3CCOC3)CC2)cc1 +526600,COC(=O)Nc1ccc(S(=O)(=O)N2CCCN(C3CCOC3)CC2)cc1,382.14422,[M-H]-,20.0,test,COC(=O)Nc1ccc(S(=O)(=O)N2CCCN(C3CCOC3)CC2)cc1 +526601,COC(=O)Nc1ccc(S(=O)(=O)N2CCCN(C3CCOC3)CC2)cc1,384.15877,[M+H]+,20.0,test,COC(=O)Nc1ccc(S(=O)(=O)N2CCCN(C3CCOC3)CC2)cc1 +526602,COC(=O)Nc1ccc(S(=O)(=O)N2CCCN(C3CCOC3)CC2)cc1,384.15877,[M+H]+,20.0,test,COC(=O)Nc1ccc(S(=O)(=O)N2CCCN(C3CCOC3)CC2)cc1 +526603,COC(=O)Nc1ccc(S(=O)(=O)N2CCCN(C3CCOC3)CC2)cc1,384.15877,[M+H]+,45.0,test,COC(=O)Nc1ccc(S(=O)(=O)N2CCCN(C3CCOC3)CC2)cc1 +526604,COC(=O)Nc1ccc(S(=O)(=O)N2CCCN(C3CCOC3)CC2)cc1,384.15877,[M+H]+,60.0,test,COC(=O)Nc1ccc(S(=O)(=O)N2CCCN(C3CCOC3)CC2)cc1 +526605,COC(=O)Nc1ccc(S(=O)(=O)N2CCCN(C3CCOC3)CC2)cc1,384.15877,[M+H]+,20.0,test,COC(=O)Nc1ccc(S(=O)(=O)N2CCCN(C3CCOC3)CC2)cc1 +526606,COC(=O)Nc1ccc(S(=O)(=O)N2CCCN(C3CCOC3)CC2)cc1,384.15877,[M+H]+,45.0,test,COC(=O)Nc1ccc(S(=O)(=O)N2CCCN(C3CCOC3)CC2)cc1 +526607,COC(=O)Nc1ccc(S(=O)(=O)N2CCCN(C3CCOC3)CC2)cc1,384.15877,[M+H]+,60.0,test,COC(=O)Nc1ccc(S(=O)(=O)N2CCCN(C3CCOC3)CC2)cc1 +526608,CC(C)(C)n1cncc1C1CCCN(C(=O)NCc2nccs2)C1,348.18526,[M+H]+,20.0,test,CC(C)(C)n1cncc1C1CCCN(C(=O)NCc2nccs2)C1 +526609,CC(C)(C)n1cncc1C1CCCN(C(=O)NCc2nccs2)C1,348.18526,[M+H]+,20.0,test,CC(C)(C)n1cncc1C1CCCN(C(=O)NCc2nccs2)C1 +526610,CC(C)(C)n1cncc1C1CCCN(C(=O)NCc2nccs2)C1,348.18526,[M+H]+,30.0,test,CC(C)(C)n1cncc1C1CCCN(C(=O)NCc2nccs2)C1 +526611,CC(C)(C)n1cncc1C1CCCN(C(=O)NCc2nccs2)C1,348.18526,[M+H]+,60.0,test,CC(C)(C)n1cncc1C1CCCN(C(=O)NCc2nccs2)C1 +526612,CC(C)(C)n1cncc1C1CCCN(C(=O)NCc2nccs2)C1,348.18526,[M+H]+,15.0,test,CC(C)(C)n1cncc1C1CCCN(C(=O)NCc2nccs2)C1 +526613,CC(C)(C)n1cncc1C1CCCN(C(=O)NCc2nccs2)C1,348.18526,[M+H]+,20.0,test,CC(C)(C)n1cncc1C1CCCN(C(=O)NCc2nccs2)C1 +526614,CC(C)(C)n1cncc1C1CCCN(C(=O)NCc2nccs2)C1,348.18526,[M+H]+,60.0,test,CC(C)(C)n1cncc1C1CCCN(C(=O)NCc2nccs2)C1 +526615,CC(C)(C)n1cncc1C1CCCN(C(=O)NCc2nccs2)C1,348.18526,[M+H]+,20.0,test,CC(C)(C)n1cncc1C1CCCN(C(=O)NCc2nccs2)C1 +526616,CCc1nc(CN2CCN(C(=O)c3c(C)n(C)nc3C)CC2)cs1,348.18526,[M+H]+,20.0,test,CCc1nc(CN2CCN(C(=O)c3c(C)nn(C)c3C)CC2)cs1 +526617,CCc1nc(CN2CCN(C(=O)c3c(C)n(C)nc3C)CC2)cs1,348.18526,[M+H]+,20.0,test,CCc1nc(CN2CCN(C(=O)c3c(C)nn(C)c3C)CC2)cs1 +526618,CCc1nc(CN2CCN(C(=O)c3c(C)n(C)nc3C)CC2)cs1,348.18526,[M+H]+,60.0,test,CCc1nc(CN2CCN(C(=O)c3c(C)nn(C)c3C)CC2)cs1 +526619,CCc1nc(CN2CCN(C(=O)c3c(C)n(C)nc3C)CC2)cs1,348.18526,[M+H]+,30.0,test,CCc1nc(CN2CCN(C(=O)c3c(C)nn(C)c3C)CC2)cs1 +526620,CCc1nc(CN2CCN(C(=O)c3c(C)n(C)nc3C)CC2)cs1,348.18526,[M+H]+,20.0,test,CCc1nc(CN2CCN(C(=O)c3c(C)nn(C)c3C)CC2)cs1 +526621,CCc1nc(CN2CCN(C(=O)c3c(C)n(C)nc3C)CC2)cs1,348.18526,[M+H]+,60.0,test,CCc1nc(CN2CCN(C(=O)c3c(C)nn(C)c3C)CC2)cs1 +526622,CCc1nc(CN2CCN(C(=O)c3c(C)n(C)nc3C)CC2)cs1,348.18526,[M+H]+,30.0,test,CCc1nc(CN2CCN(C(=O)c3c(C)nn(C)c3C)CC2)cs1 +526623,CCc1nc(CN2CCN(C(=O)c3c(C)n(C)nc3C)CC2)cs1,348.18526,[M+H]+,20.0,test,CCc1nc(CN2CCN(C(=O)c3c(C)nn(C)c3C)CC2)cs1 +526624,CSCCC(NC(=O)NC1CCCCC1)c1nnc2ccccn12,346.1707,[M-H]-,30.0,test,CSCCC(NC(=O)NC1CCCCC1)c1nnc2ccccn12 +526625,CSCCC(NC(=O)NC1CCCCC1)c1nnc2ccccn12,346.1707,[M-H]-,30.0,test,CSCCC(NC(=O)NC1CCCCC1)c1nnc2ccccn12 +526626,CSCCC(NC(=O)NC1CCCCC1)c1nnc2ccccn12,346.1707,[M-H]-,20.0,test,CSCCC(NC(=O)NC1CCCCC1)c1nnc2ccccn12 +526627,CSCCC(NC(=O)NC1CCCCC1)c1nnc2ccccn12,346.1707,[M-H]-,60.0,test,CSCCC(NC(=O)NC1CCCCC1)c1nnc2ccccn12 +526628,CSCCC(NC(=O)NC1CCCCC1)c1nnc2ccccn12,346.1707,[M-H]-,30.0,test,CSCCC(NC(=O)NC1CCCCC1)c1nnc2ccccn12 +526629,CSCCC(NC(=O)NC1CCCCC1)c1nnc2ccccn12,392.17618,[M+FA]-,20.0,test,CSCCC(NC(=O)NC1CCCCC1)c1nnc2ccccn12 +526630,CSCCC(NC(=O)NC1CCCCC1)c1nnc2ccccn12,392.17618,[M+FA]-,20.0,test,CSCCC(NC(=O)NC1CCCCC1)c1nnc2ccccn12 +526631,CSCCC(NC(=O)NC1CCCCC1)c1nnc2ccccn12,392.17618,[M+FA]-,60.0,test,CSCCC(NC(=O)NC1CCCCC1)c1nnc2ccccn12 +526632,CSCCC(NC(=O)NC1CCCCC1)c1nnc2ccccn12,392.17618,[M+FA]-,15.0,test,CSCCC(NC(=O)NC1CCCCC1)c1nnc2ccccn12 +526633,CSCCC(NC(=O)NC1CCCCC1)c1nnc2ccccn12,392.17618,[M+FA]-,20.0,test,CSCCC(NC(=O)NC1CCCCC1)c1nnc2ccccn12 +526634,CSCCC(NC(=O)NC1CCCCC1)c1nnc2ccccn12,392.17618,[M+FA]-,60.0,test,CSCCC(NC(=O)NC1CCCCC1)c1nnc2ccccn12 +526635,CSCCC(NC(=O)NC1CCCCC1)c1nnc2ccccn12,392.17618,[M+FA]-,15.0,test,CSCCC(NC(=O)NC1CCCCC1)c1nnc2ccccn12 +526636,CSCCC(NC(=O)NC1CCCCC1)c1nnc2ccccn12,392.17618,[M+FA]-,20.0,test,CSCCC(NC(=O)NC1CCCCC1)c1nnc2ccccn12 +526637,CSCCC(NC(=O)NC1CCCCC1)c1nnc2ccccn12,348.18526,[M+H]+,20.0,test,CSCCC(NC(=O)NC1CCCCC1)c1nnc2ccccn12 +526638,CSCCC(NC(=O)NC1CCCCC1)c1nnc2ccccn12,348.18526,[M+H]+,20.0,test,CSCCC(NC(=O)NC1CCCCC1)c1nnc2ccccn12 +526639,CSCCC(NC(=O)NC1CCCCC1)c1nnc2ccccn12,348.18526,[M+H]+,60.0,test,CSCCC(NC(=O)NC1CCCCC1)c1nnc2ccccn12 +526640,CSCCC(NC(=O)NC1CCCCC1)c1nnc2ccccn12,348.18526,[M+H]+,30.0,test,CSCCC(NC(=O)NC1CCCCC1)c1nnc2ccccn12 +526641,CSCCC(NC(=O)NC1CCCCC1)c1nnc2ccccn12,348.18526,[M+H]+,20.0,test,CSCCC(NC(=O)NC1CCCCC1)c1nnc2ccccn12 +526642,CSCCC(NC(=O)NC1CCCCC1)c1nnc2ccccn12,348.18526,[M+H]+,60.0,test,CSCCC(NC(=O)NC1CCCCC1)c1nnc2ccccn12 +526643,CSCCC(NC(=O)NC1CCCCC1)c1nnc2ccccn12,348.18526,[M+H]+,30.0,test,CSCCC(NC(=O)NC1CCCCC1)c1nnc2ccccn12 +526644,CSCCC(NC(=O)NC1CCCCC1)c1nnc2ccccn12,348.18526,[M+H]+,20.0,test,CSCCC(NC(=O)NC1CCCCC1)c1nnc2ccccn12 +526645,CCNc1nc(NC(C)C)nc(SCCOc2ccc(C)cc2)n1,348.18526,[M+H]+,20.0,test,CCNc1nc(NC(C)C)nc(SCCOc2ccc(C)cc2)n1 +526646,CCNc1nc(NC(C)C)nc(SCCOc2ccc(C)cc2)n1,348.18526,[M+H]+,20.0,test,CCNc1nc(NC(C)C)nc(SCCOc2ccc(C)cc2)n1 +526647,CCNc1nc(NC(C)C)nc(SCCOc2ccc(C)cc2)n1,348.18526,[M+H]+,45.0,test,CCNc1nc(NC(C)C)nc(SCCOc2ccc(C)cc2)n1 +526648,CCNc1nc(NC(C)C)nc(SCCOc2ccc(C)cc2)n1,348.18526,[M+H]+,60.0,test,CCNc1nc(NC(C)C)nc(SCCOc2ccc(C)cc2)n1 +526649,CCNc1nc(NC(C)C)nc(SCCOc2ccc(C)cc2)n1,348.18526,[M+H]+,20.0,test,CCNc1nc(NC(C)C)nc(SCCOc2ccc(C)cc2)n1 +526650,CCNc1nc(NC(C)C)nc(SCCOc2ccc(C)cc2)n1,348.18526,[M+H]+,45.0,test,CCNc1nc(NC(C)C)nc(SCCOc2ccc(C)cc2)n1 +526651,CCNc1nc(NC(C)C)nc(SCCOc2ccc(C)cc2)n1,348.18526,[M+H]+,60.0,test,CCNc1nc(NC(C)C)nc(SCCOc2ccc(C)cc2)n1 +526652,CCNc1nc(NC(C)C)nc(SCCOc2ccc(C)cc2)n1,348.18526,[M+H]+,20.0,test,CCNc1nc(NC(C)C)nc(SCCOc2ccc(C)cc2)n1 +526653,CC(C)Nc1nc(NC(C)C)nc(SCCOc2ccccc2)n1,348.18526,[M+H]+,20.0,test,CC(C)Nc1nc(NC(C)C)nc(SCCOc2ccccc2)n1 +526654,CC(C)Nc1nc(NC(C)C)nc(SCCOc2ccccc2)n1,348.18526,[M+H]+,20.0,test,CC(C)Nc1nc(NC(C)C)nc(SCCOc2ccccc2)n1 +526655,CC(C)Nc1nc(NC(C)C)nc(SCCOc2ccccc2)n1,348.18526,[M+H]+,45.0,test,CC(C)Nc1nc(NC(C)C)nc(SCCOc2ccccc2)n1 +526656,CC(C)Nc1nc(NC(C)C)nc(SCCOc2ccccc2)n1,348.18526,[M+H]+,60.0,test,CC(C)Nc1nc(NC(C)C)nc(SCCOc2ccccc2)n1 +526657,CC(C)Nc1nc(NC(C)C)nc(SCCOc2ccccc2)n1,348.18526,[M+H]+,20.0,test,CC(C)Nc1nc(NC(C)C)nc(SCCOc2ccccc2)n1 +526658,CC(C)Nc1nc(NC(C)C)nc(SCCOc2ccccc2)n1,348.18526,[M+H]+,45.0,test,CC(C)Nc1nc(NC(C)C)nc(SCCOc2ccccc2)n1 +526659,CC(C)Nc1nc(NC(C)C)nc(SCCOc2ccccc2)n1,348.18526,[M+H]+,20.0,test,CC(C)Nc1nc(NC(C)C)nc(SCCOc2ccccc2)n1 +526660,CC(C)Nc1nc(NC(C)C)nc(SCCOc2ccccc2)n1,348.18526,[M+H]+,60.0,test,CC(C)Nc1nc(NC(C)C)nc(SCCOc2ccccc2)n1 +526661,Cn1nc(C(=O)NCC2(N3CCOCC3)CCCCC2)cc1OC(F)F,373.20457,[M+H]+,20.0,test,Cn1nc(C(=O)NCC2(N3CCOCC3)CCCCC2)cc1OC(F)F +526662,Cn1nc(C(=O)NCC2(N3CCOCC3)CCCCC2)cc1OC(F)F,373.20457,[M+H]+,20.0,test,Cn1nc(C(=O)NCC2(N3CCOCC3)CCCCC2)cc1OC(F)F +526663,Cn1nc(C(=O)NCC2(N3CCOCC3)CCCCC2)cc1OC(F)F,373.20457,[M+H]+,60.0,test,Cn1nc(C(=O)NCC2(N3CCOCC3)CCCCC2)cc1OC(F)F +526664,Cn1nc(C(=O)NCC2(N3CCOCC3)CCCCC2)cc1OC(F)F,373.20457,[M+H]+,30.0,test,Cn1nc(C(=O)NCC2(N3CCOCC3)CCCCC2)cc1OC(F)F +526665,Cn1nc(C(=O)NCC2(N3CCOCC3)CCCCC2)cc1OC(F)F,373.20457,[M+H]+,20.0,test,Cn1nc(C(=O)NCC2(N3CCOCC3)CCCCC2)cc1OC(F)F +526666,Cn1nc(C(=O)NCC2(N3CCOCC3)CCCCC2)cc1OC(F)F,373.20457,[M+H]+,60.0,test,Cn1nc(C(=O)NCC2(N3CCOCC3)CCCCC2)cc1OC(F)F +526667,Cn1nc(C(=O)NCC2(N3CCOCC3)CCCCC2)cc1OC(F)F,373.20457,[M+H]+,30.0,test,Cn1nc(C(=O)NCC2(N3CCOCC3)CCCCC2)cc1OC(F)F +526668,Cn1nc(C(=O)NCC2(N3CCOCC3)CCCCC2)cc1OC(F)F,373.20457,[M+H]+,20.0,test,Cn1nc(C(=O)NCC2(N3CCOCC3)CCCCC2)cc1OC(F)F +526669,CCc1ccc(C(=O)N2CCN(C)C3(CCOCC3)CC2)o1,307.20162,[M+H]+,20.0,test,CCc1ccc(C(=O)N2CCN(C)C3(CCOCC3)CC2)o1 +526670,CCc1ccc(C(=O)N2CCN(C)C3(CCOCC3)CC2)o1,307.20162,[M+H]+,20.0,test,CCc1ccc(C(=O)N2CCN(C)C3(CCOCC3)CC2)o1 +526671,CCc1ccc(C(=O)N2CCN(C)C3(CCOCC3)CC2)o1,307.20162,[M+H]+,60.0,test,CCc1ccc(C(=O)N2CCN(C)C3(CCOCC3)CC2)o1 +526672,CCc1ccc(C(=O)N2CCN(C)C3(CCOCC3)CC2)o1,307.20162,[M+H]+,30.0,test,CCc1ccc(C(=O)N2CCN(C)C3(CCOCC3)CC2)o1 +526673,CCc1ccc(C(=O)N2CCN(C)C3(CCOCC3)CC2)o1,307.20162,[M+H]+,20.0,test,CCc1ccc(C(=O)N2CCN(C)C3(CCOCC3)CC2)o1 +526674,CCc1ccc(C(=O)N2CCN(C)C3(CCOCC3)CC2)o1,307.20162,[M+H]+,60.0,test,CCc1ccc(C(=O)N2CCN(C)C3(CCOCC3)CC2)o1 +526675,CCc1ccc(C(=O)N2CCN(C)C3(CCOCC3)CC2)o1,307.20162,[M+H]+,30.0,test,CCc1ccc(C(=O)N2CCN(C)C3(CCOCC3)CC2)o1 +526676,CCc1ccc(C(=O)N2CCN(C)C3(CCOCC3)CC2)o1,307.20162,[M+H]+,20.0,test,CCc1ccc(C(=O)N2CCN(C)C3(CCOCC3)CC2)o1 +526677,COCCN1CCC(NC(=O)Cc2cc(OC)ccc2)CC1,307.20162,[M+H]+,20.0,test,COCCN1CCC(NC(=O)Cc2cccc(OC)c2)CC1 +526678,COCCN1CCC(NC(=O)Cc2cc(OC)ccc2)CC1,307.20162,[M+H]+,20.0,test,COCCN1CCC(NC(=O)Cc2cccc(OC)c2)CC1 +526679,COCCN1CCC(NC(=O)Cc2cc(OC)ccc2)CC1,307.20162,[M+H]+,60.0,test,COCCN1CCC(NC(=O)Cc2cccc(OC)c2)CC1 +526680,COCCN1CCC(NC(=O)Cc2cc(OC)ccc2)CC1,307.20162,[M+H]+,20.0,test,COCCN1CCC(NC(=O)Cc2cccc(OC)c2)CC1 +526681,COCCN1CCC(NC(=O)Cc2cc(OC)ccc2)CC1,307.20162,[M+H]+,45.0,test,COCCN1CCC(NC(=O)Cc2cccc(OC)c2)CC1 +526682,COCCN1CCC(NC(=O)Cc2cc(OC)ccc2)CC1,307.20162,[M+H]+,60.0,test,COCCN1CCC(NC(=O)Cc2cccc(OC)c2)CC1 +526683,COCCN1CCC(NC(=O)Cc2cc(OC)ccc2)CC1,307.20162,[M+H]+,20.0,test,COCCN1CCC(NC(=O)Cc2cccc(OC)c2)CC1 +526684,COCCN1CCC(NC(=O)Cc2cc(OC)ccc2)CC1,307.20162,[M+H]+,45.0,test,COCCN1CCC(NC(=O)Cc2cccc(OC)c2)CC1 +526685,CC(C)(C)c1ccc(NC(=O)NCC2(O)CCOCC2)cc1,305.18707,[M-H]-,20.0,test,CC(C)(C)c1ccc(NC(=O)NCC2(O)CCOCC2)cc1 +526686,CC(C)(C)c1ccc(NC(=O)NCC2(O)CCOCC2)cc1,305.18707,[M-H]-,20.0,test,CC(C)(C)c1ccc(NC(=O)NCC2(O)CCOCC2)cc1 +526687,CC(C)(C)c1ccc(NC(=O)NCC2(O)CCOCC2)cc1,305.18707,[M-H]-,60.0,test,CC(C)(C)c1ccc(NC(=O)NCC2(O)CCOCC2)cc1 +526688,CC(C)(C)c1ccc(NC(=O)NCC2(O)CCOCC2)cc1,305.18707,[M-H]-,15.0,test,CC(C)(C)c1ccc(NC(=O)NCC2(O)CCOCC2)cc1 +526689,CC(C)(C)c1ccc(NC(=O)NCC2(O)CCOCC2)cc1,305.18707,[M-H]-,20.0,test,CC(C)(C)c1ccc(NC(=O)NCC2(O)CCOCC2)cc1 +526690,CC(C)(C)c1ccc(NC(=O)NCC2(O)CCOCC2)cc1,341.16374,[M+Cl]-,20.0,test,CC(C)(C)c1ccc(NC(=O)NCC2(O)CCOCC2)cc1 +526691,CC(C)(C)c1ccc(NC(=O)NCC2(O)CCOCC2)cc1,341.16374,[M+Cl]-,20.0,test,CC(C)(C)c1ccc(NC(=O)NCC2(O)CCOCC2)cc1 +526692,CC(C)(C)c1ccc(NC(=O)NCC2(O)CCOCC2)cc1,341.16374,[M+Cl]-,30.0,test,CC(C)(C)c1ccc(NC(=O)NCC2(O)CCOCC2)cc1 +526693,CC(C)(C)c1ccc(NC(=O)NCC2(O)CCOCC2)cc1,341.16374,[M+Cl]-,20.0,test,CC(C)(C)c1ccc(NC(=O)NCC2(O)CCOCC2)cc1 +526694,CC(C)(C)c1ccc(NC(=O)NCC2(O)CCOCC2)cc1,351.19255,[M+FA]-,20.0,test,CC(C)(C)c1ccc(NC(=O)NCC2(O)CCOCC2)cc1 +526695,CC(C)(C)c1ccc(NC(=O)NCC2(O)CCOCC2)cc1,351.19255,[M+FA]-,20.0,test,CC(C)(C)c1ccc(NC(=O)NCC2(O)CCOCC2)cc1 +526696,CC(C)(C)c1ccc(NC(=O)NCC2(O)CCOCC2)cc1,351.19255,[M+FA]-,60.0,test,CC(C)(C)c1ccc(NC(=O)NCC2(O)CCOCC2)cc1 +526697,CC(C)(C)c1ccc(NC(=O)NCC2(O)CCOCC2)cc1,351.19255,[M+FA]-,15.0,test,CC(C)(C)c1ccc(NC(=O)NCC2(O)CCOCC2)cc1 +526698,CC(C)(C)c1ccc(NC(=O)NCC2(O)CCOCC2)cc1,351.19255,[M+FA]-,20.0,test,CC(C)(C)c1ccc(NC(=O)NCC2(O)CCOCC2)cc1 +526699,CC(C)(C)c1ccc(NC(=O)NCC2(O)CCOCC2)cc1,351.19255,[M+FA]-,20.0,test,CC(C)(C)c1ccc(NC(=O)NCC2(O)CCOCC2)cc1 +526700,CC(C)(C)c1ccc(NC(=O)NCC2(O)CCOCC2)cc1,351.19255,[M+FA]-,15.0,test,CC(C)(C)c1ccc(NC(=O)NCC2(O)CCOCC2)cc1 +526701,CC(C)(C)c1ccc(NC(=O)NCC2(O)CCOCC2)cc1,351.19255,[M+FA]-,60.0,test,CC(C)(C)c1ccc(NC(=O)NCC2(O)CCOCC2)cc1 +526702,COCCNC(=O)NCC1(c2ccc(OC)cc2)CCCC1,307.20162,[M+H]+,20.0,test,COCCNC(=O)NCC1(c2ccc(OC)cc2)CCCC1 +526703,COCCNC(=O)NCC1(c2ccc(OC)cc2)CCCC1,307.20162,[M+H]+,20.0,test,COCCNC(=O)NCC1(c2ccc(OC)cc2)CCCC1 +526704,COCCNC(=O)NCC1(c2ccc(OC)cc2)CCCC1,307.20162,[M+H]+,30.0,test,COCCNC(=O)NCC1(c2ccc(OC)cc2)CCCC1 +526705,COCCNC(=O)NCC1(c2ccc(OC)cc2)CCCC1,307.20162,[M+H]+,60.0,test,COCCNC(=O)NCC1(c2ccc(OC)cc2)CCCC1 +526706,COCCNC(=O)NCC1(c2ccc(OC)cc2)CCCC1,307.20162,[M+H]+,15.0,test,COCCNC(=O)NCC1(c2ccc(OC)cc2)CCCC1 +526707,COCCNC(=O)NCC1(c2ccc(OC)cc2)CCCC1,307.20162,[M+H]+,20.0,test,COCCNC(=O)NCC1(c2ccc(OC)cc2)CCCC1 +526708,COCCNC(=O)NCC1(c2ccc(OC)cc2)CCCC1,307.20162,[M+H]+,20.0,test,COCCNC(=O)NCC1(c2ccc(OC)cc2)CCCC1 +526709,COCCNC(=O)NCC1(c2ccc(OC)cc2)CCCC1,307.20162,[M+H]+,60.0,test,COCCNC(=O)NCC1(c2ccc(OC)cc2)CCCC1 +526710,COCCNC(=O)NCC1(c2ccc(OC)cc2)CCCC1,329.18356,[M+Na]+,20.0,test,COCCNC(=O)NCC1(c2ccc(OC)cc2)CCCC1 +526711,COCCNC(=O)NCC1(c2ccc(OC)cc2)CCCC1,329.18356,[M+Na]+,45.0,test,COCCNC(=O)NCC1(c2ccc(OC)cc2)CCCC1 +526712,COCCNC(=O)NCC1(c2ccc(OC)cc2)CCCC1,329.18356,[M+Na]+,60.0,test,COCCNC(=O)NCC1(c2ccc(OC)cc2)CCCC1 +526713,COCCNC(=O)NCC1(c2ccc(OC)cc2)CCCC1,329.18356,[M+Na]+,20.0,test,COCCNC(=O)NCC1(c2ccc(OC)cc2)CCCC1 +526714,O=C(C1CCCCC1)N1CCN(CC(O)c2ccco2)CC1,289.19106,[M+H-H2O]+,20.0,test,O=C(C1CCCCC1)N1CCN(CC(O)c2ccco2)CC1 +526715,O=C(C1CCCCC1)N1CCN(CC(O)c2ccco2)CC1,289.19106,[M+H-H2O]+,20.0,test,O=C(C1CCCCC1)N1CCN(CC(O)c2ccco2)CC1 +526716,O=C(C1CCCCC1)N1CCN(CC(O)c2ccco2)CC1,289.19106,[M+H-H2O]+,60.0,test,O=C(C1CCCCC1)N1CCN(CC(O)c2ccco2)CC1 +526717,O=C(C1CCCCC1)N1CCN(CC(O)c2ccco2)CC1,289.19106,[M+H-H2O]+,30.0,test,O=C(C1CCCCC1)N1CCN(CC(O)c2ccco2)CC1 +526718,O=C(C1CCCCC1)N1CCN(CC(O)c2ccco2)CC1,289.19106,[M+H-H2O]+,20.0,test,O=C(C1CCCCC1)N1CCN(CC(O)c2ccco2)CC1 +526719,O=C(C1CCCCC1)N1CCN(CC(O)c2ccco2)CC1,307.20162,[M+H]+,20.0,test,O=C(C1CCCCC1)N1CCN(CC(O)c2ccco2)CC1 +526720,O=C(C1CCCCC1)N1CCN(CC(O)c2ccco2)CC1,307.20162,[M+H]+,20.0,test,O=C(C1CCCCC1)N1CCN(CC(O)c2ccco2)CC1 +526721,O=C(C1CCCCC1)N1CCN(CC(O)c2ccco2)CC1,307.20162,[M+H]+,60.0,test,O=C(C1CCCCC1)N1CCN(CC(O)c2ccco2)CC1 +526722,O=C(C1CCCCC1)N1CCN(CC(O)c2ccco2)CC1,307.20162,[M+H]+,30.0,test,O=C(C1CCCCC1)N1CCN(CC(O)c2ccco2)CC1 +526723,O=C(C1CCCCC1)N1CCN(CC(O)c2ccco2)CC1,307.20162,[M+H]+,20.0,test,O=C(C1CCCCC1)N1CCN(CC(O)c2ccco2)CC1 +526724,O=C(C1CCCCC1)N1CCN(CC(O)c2ccco2)CC1,307.20162,[M+H]+,30.0,test,O=C(C1CCCCC1)N1CCN(CC(O)c2ccco2)CC1 +526725,O=C(C1CCCCC1)N1CCN(CC(O)c2ccco2)CC1,307.20162,[M+H]+,60.0,test,O=C(C1CCCCC1)N1CCN(CC(O)c2ccco2)CC1 +526726,O=C(C1CCCCC1)N1CCN(CC(O)c2ccco2)CC1,307.20162,[M+H]+,20.0,test,O=C(C1CCCCC1)N1CCN(CC(O)c2ccco2)CC1 +526727,CC(C)(C)c1ccc(NC(=O)NCC2(O)CCOCC2)cc1,289.19106,[M+H-H2O]+,20.0,test,CC(C)(C)c1ccc(NC(=O)NCC2(O)CCOCC2)cc1 +526728,CC(C)(C)c1ccc(NC(=O)NCC2(O)CCOCC2)cc1,289.19106,[M+H-H2O]+,20.0,test,CC(C)(C)c1ccc(NC(=O)NCC2(O)CCOCC2)cc1 +526729,CC(C)(C)c1ccc(NC(=O)NCC2(O)CCOCC2)cc1,289.19106,[M+H-H2O]+,60.0,test,CC(C)(C)c1ccc(NC(=O)NCC2(O)CCOCC2)cc1 +526730,CC(C)(C)c1ccc(NC(=O)NCC2(O)CCOCC2)cc1,289.19106,[M+H-H2O]+,30.0,test,CC(C)(C)c1ccc(NC(=O)NCC2(O)CCOCC2)cc1 +526731,CC(C)(C)c1ccc(NC(=O)NCC2(O)CCOCC2)cc1,289.19106,[M+H-H2O]+,20.0,test,CC(C)(C)c1ccc(NC(=O)NCC2(O)CCOCC2)cc1 +526732,CC(C)(C)c1ccc(NC(=O)NCC2(O)CCOCC2)cc1,307.20162,[M+H]+,20.0,test,CC(C)(C)c1ccc(NC(=O)NCC2(O)CCOCC2)cc1 +526733,CC(C)(C)c1ccc(NC(=O)NCC2(O)CCOCC2)cc1,307.20162,[M+H]+,20.0,test,CC(C)(C)c1ccc(NC(=O)NCC2(O)CCOCC2)cc1 +526734,CC(C)(C)c1ccc(NC(=O)NCC2(O)CCOCC2)cc1,307.20162,[M+H]+,60.0,test,CC(C)(C)c1ccc(NC(=O)NCC2(O)CCOCC2)cc1 +526735,CC(C)(C)c1ccc(NC(=O)NCC2(O)CCOCC2)cc1,307.20162,[M+H]+,15.0,test,CC(C)(C)c1ccc(NC(=O)NCC2(O)CCOCC2)cc1 +526736,CC(C)(C)c1ccc(NC(=O)NCC2(O)CCOCC2)cc1,307.20162,[M+H]+,20.0,test,CC(C)(C)c1ccc(NC(=O)NCC2(O)CCOCC2)cc1 +526737,CCOCCOc1ccccc1NC(=O)NC1CCCCC1,307.20162,[M+H]+,20.0,test,CCOCCOc1ccccc1NC(=O)NC1CCCCC1 +526738,CCOCCOc1ccccc1NC(=O)NC1CCCCC1,307.20162,[M+H]+,20.0,test,CCOCCOc1ccccc1NC(=O)NC1CCCCC1 +526739,CCOCCOc1ccccc1NC(=O)NC1CCCCC1,307.20162,[M+H]+,60.0,test,CCOCCOc1ccccc1NC(=O)NC1CCCCC1 +526740,CCOCCOc1ccccc1NC(=O)NC1CCCCC1,307.20162,[M+H]+,15.0,test,CCOCCOc1ccccc1NC(=O)NC1CCCCC1 +526741,CCOCCOc1ccccc1NC(=O)NC1CCCCC1,307.20162,[M+H]+,20.0,test,CCOCCOc1ccccc1NC(=O)NC1CCCCC1 +526742,COc1cccc(CNC2CC2)c1OCC(=O)NC(C)(C)C,307.20162,[M+H]+,20.0,test,COc1cccc(CNC2CC2)c1OCC(=O)NC(C)(C)C +526743,COc1cccc(CNC2CC2)c1OCC(=O)NC(C)(C)C,307.20162,[M+H]+,20.0,test,COc1cccc(CNC2CC2)c1OCC(=O)NC(C)(C)C +526744,COc1cccc(CNC2CC2)c1OCC(=O)NC(C)(C)C,307.20162,[M+H]+,60.0,test,COc1cccc(CNC2CC2)c1OCC(=O)NC(C)(C)C +526745,COc1cccc(CNC2CC2)c1OCC(=O)NC(C)(C)C,307.20162,[M+H]+,30.0,test,COc1cccc(CNC2CC2)c1OCC(=O)NC(C)(C)C +526746,COc1cccc(CNC2CC2)c1OCC(=O)NC(C)(C)C,307.20162,[M+H]+,20.0,test,COc1cccc(CNC2CC2)c1OCC(=O)NC(C)(C)C +526747,COc1cccc(CNC2CC2)c1OCC(=O)NC(C)(C)C,307.20162,[M+H]+,30.0,test,COc1cccc(CNC2CC2)c1OCC(=O)NC(C)(C)C +526748,COc1cccc(CNC2CC2)c1OCC(=O)NC(C)(C)C,307.20162,[M+H]+,20.0,test,COc1cccc(CNC2CC2)c1OCC(=O)NC(C)(C)C +526749,COc1cccc(CNC2CC2)c1OCC(=O)NC(C)(C)C,307.20162,[M+H]+,60.0,test,COc1cccc(CNC2CC2)c1OCC(=O)NC(C)(C)C +526750,COCCN1CCC(NC(=O)Cc2cccc(OC)c2)CC1,307.20162,[M+H]+,20.0,test,COCCN1CCC(NC(=O)Cc2cccc(OC)c2)CC1 +526751,COCCN1CCC(NC(=O)Cc2cccc(OC)c2)CC1,307.20162,[M+H]+,20.0,test,COCCN1CCC(NC(=O)Cc2cccc(OC)c2)CC1 +526752,COCCN1CCC(NC(=O)Cc2cccc(OC)c2)CC1,307.20162,[M+H]+,45.0,test,COCCN1CCC(NC(=O)Cc2cccc(OC)c2)CC1 +526753,COCCN1CCC(NC(=O)Cc2cccc(OC)c2)CC1,307.20162,[M+H]+,60.0,test,COCCN1CCC(NC(=O)Cc2cccc(OC)c2)CC1 +526754,COCCN1CCC(NC(=O)Cc2cccc(OC)c2)CC1,307.20162,[M+H]+,20.0,test,COCCN1CCC(NC(=O)Cc2cccc(OC)c2)CC1 +526755,COCCN1CCC(NC(=O)Cc2cccc(OC)c2)CC1,307.20162,[M+H]+,45.0,test,COCCN1CCC(NC(=O)Cc2cccc(OC)c2)CC1 +526756,COCCN1CCC(NC(=O)Cc2cccc(OC)c2)CC1,307.20162,[M+H]+,20.0,test,COCCN1CCC(NC(=O)Cc2cccc(OC)c2)CC1 +526757,COCCN1CCC(NC(=O)Cc2cccc(OC)c2)CC1,307.20162,[M+H]+,60.0,test,COCCN1CCC(NC(=O)Cc2cccc(OC)c2)CC1 +526758,COc1cc(CNC2CCCCCC2)ccc1OCC(N)=O,307.20162,[M+H]+,20.0,test,COc1cc(CNC2CCCCCC2)ccc1OCC(N)=O +526759,COc1cc(CNC2CCCCCC2)ccc1OCC(N)=O,307.20162,[M+H]+,20.0,test,COc1cc(CNC2CCCCCC2)ccc1OCC(N)=O +526760,COc1cc(CNC2CCCCCC2)ccc1OCC(N)=O,307.20162,[M+H]+,60.0,test,COc1cc(CNC2CCCCCC2)ccc1OCC(N)=O +526761,COc1cc(CNC2CCCCCC2)ccc1OCC(N)=O,307.20162,[M+H]+,15.0,test,COc1cc(CNC2CCCCCC2)ccc1OCC(N)=O +526762,COc1cc(CNC2CCCCCC2)ccc1OCC(N)=O,307.20162,[M+H]+,20.0,test,COc1cc(CNC2CCCCCC2)ccc1OCC(N)=O +526763,Cc1cnccc1OCC1CCN(C(=O)OC(C)(C)C)CC1,307.20162,[M+H]+,20.0,test,Cc1cnccc1OCC1CCN(C(=O)OC(C)(C)C)CC1 +526764,Cc1cnccc1OCC1CCN(C(=O)OC(C)(C)C)CC1,307.20162,[M+H]+,20.0,test,Cc1cnccc1OCC1CCN(C(=O)OC(C)(C)C)CC1 +526765,Cc1cnccc1OCC1CCN(C(=O)OC(C)(C)C)CC1,307.20162,[M+H]+,30.0,test,Cc1cnccc1OCC1CCN(C(=O)OC(C)(C)C)CC1 +526766,Cc1cnccc1OCC1CCN(C(=O)OC(C)(C)C)CC1,307.20162,[M+H]+,60.0,test,Cc1cnccc1OCC1CCN(C(=O)OC(C)(C)C)CC1 +526767,Cc1cnccc1OCC1CCN(C(=O)OC(C)(C)C)CC1,307.20162,[M+H]+,15.0,test,Cc1cnccc1OCC1CCN(C(=O)OC(C)(C)C)CC1 +526768,Cc1cnccc1OCC1CCN(C(=O)OC(C)(C)C)CC1,307.20162,[M+H]+,20.0,test,Cc1cnccc1OCC1CCN(C(=O)OC(C)(C)C)CC1 +526769,Cc1cnccc1OCC1CCN(C(=O)OC(C)(C)C)CC1,307.20162,[M+H]+,60.0,test,Cc1cnccc1OCC1CCN(C(=O)OC(C)(C)C)CC1 +526770,Cc1cnccc1OCC1CCN(C(=O)OC(C)(C)C)CC1,307.20162,[M+H]+,20.0,test,Cc1cnccc1OCC1CCN(C(=O)OC(C)(C)C)CC1 +526771,CSCCC(NC(C)=O)C(=O)N1CCCC(Oc2nnc(C)cc2)C1,367.17984,[M+H]+,20.0,test,CSCCC(NC(C)=O)C(=O)N1CCCC(Oc2ccc(C)nn2)C1 +526772,CSCCC(NC(C)=O)C(=O)N1CCCC(Oc2nnc(C)cc2)C1,367.17984,[M+H]+,20.0,test,CSCCC(NC(C)=O)C(=O)N1CCCC(Oc2ccc(C)nn2)C1 +526773,CSCCC(NC(C)=O)C(=O)N1CCCC(Oc2nnc(C)cc2)C1,367.17984,[M+H]+,60.0,test,CSCCC(NC(C)=O)C(=O)N1CCCC(Oc2ccc(C)nn2)C1 +526774,CSCCC(NC(C)=O)C(=O)N1CCCC(Oc2nnc(C)cc2)C1,367.17984,[M+H]+,15.0,test,CSCCC(NC(C)=O)C(=O)N1CCCC(Oc2ccc(C)nn2)C1 +526775,CSCCC(NC(C)=O)C(=O)N1CCCC(Oc2nnc(C)cc2)C1,367.17984,[M+H]+,20.0,test,CSCCC(NC(C)=O)C(=O)N1CCCC(Oc2ccc(C)nn2)C1 +526776,CSCCC(NC(C)=O)C(=O)N1CCCC(Oc2nnc(C)cc2)C1,367.17984,[M+H]+,60.0,test,CSCCC(NC(C)=O)C(=O)N1CCCC(Oc2ccc(C)nn2)C1 +526777,CSCCC(NC(C)=O)C(=O)N1CCCC(Oc2nnc(C)cc2)C1,367.17984,[M+H]+,15.0,test,CSCCC(NC(C)=O)C(=O)N1CCCC(Oc2ccc(C)nn2)C1 +526778,CSCCC(NC(C)=O)C(=O)N1CCCC(Oc2nnc(C)cc2)C1,367.17984,[M+H]+,20.0,test,CSCCC(NC(C)=O)C(=O)N1CCCC(Oc2ccc(C)nn2)C1 +526779,CSCCC(NC(C)=O)C(=O)N1CCCC(Oc2nnc(C)cc2)C1,389.16178,[M+Na]+,20.0,test,CSCCC(NC(C)=O)C(=O)N1CCCC(Oc2ccc(C)nn2)C1 +526780,CSCCC(NC(C)=O)C(=O)N1CCCC(Oc2nnc(C)cc2)C1,389.16178,[M+Na]+,20.0,test,CSCCC(NC(C)=O)C(=O)N1CCCC(Oc2ccc(C)nn2)C1 +526781,CSCCC(NC(C)=O)C(=O)N1CCCC(Oc2nnc(C)cc2)C1,389.16178,[M+Na]+,60.0,test,CSCCC(NC(C)=O)C(=O)N1CCCC(Oc2ccc(C)nn2)C1 +526782,CSCCC(NC(C)=O)C(=O)N1CCCC(Oc2nnc(C)cc2)C1,389.16178,[M+Na]+,20.0,test,CSCCC(NC(C)=O)C(=O)N1CCCC(Oc2ccc(C)nn2)C1 +526783,CSCCC(NC(C)=O)C(=O)N1CCCC(Oc2nnc(C)cc2)C1,389.16178,[M+Na]+,45.0,test,CSCCC(NC(C)=O)C(=O)N1CCCC(Oc2ccc(C)nn2)C1 +526784,CCn1c(C)c(-c2nc(C3CC3)no2)c(S(=O)(=O)NCC(C)C)c1C,367.17984,[M+H]+,20.0,test,CCn1c(C)c(-c2nc(C3CC3)no2)c(S(=O)(=O)NCC(C)C)c1C +526785,CCn1c(C)c(-c2nc(C3CC3)no2)c(S(=O)(=O)NCC(C)C)c1C,367.17984,[M+H]+,20.0,test,CCn1c(C)c(-c2nc(C3CC3)no2)c(S(=O)(=O)NCC(C)C)c1C +526786,CCn1c(C)c(-c2nc(C3CC3)no2)c(S(=O)(=O)NCC(C)C)c1C,367.17984,[M+H]+,60.0,test,CCn1c(C)c(-c2nc(C3CC3)no2)c(S(=O)(=O)NCC(C)C)c1C +526787,CCn1c(C)c(-c2nc(C3CC3)no2)c(S(=O)(=O)NCC(C)C)c1C,367.17984,[M+H]+,20.0,test,CCn1c(C)c(-c2nc(C3CC3)no2)c(S(=O)(=O)NCC(C)C)c1C +526788,CCn1c(C)c(-c2nc(C3CC3)no2)c(S(=O)(=O)NCC(C)C)c1C,367.17984,[M+H]+,45.0,test,CCn1c(C)c(-c2nc(C3CC3)no2)c(S(=O)(=O)NCC(C)C)c1C +526789,CCn1c(C)c(-c2nc(C3CC3)no2)c(S(=O)(=O)NCC(C)C)c1C,367.17984,[M+H]+,20.0,test,CCn1c(C)c(-c2nc(C3CC3)no2)c(S(=O)(=O)NCC(C)C)c1C +526790,CCn1c(C)c(-c2nc(C3CC3)no2)c(S(=O)(=O)NCC(C)C)c1C,367.17984,[M+H]+,20.0,test,CCn1c(C)c(-c2nc(C3CC3)no2)c(S(=O)(=O)NCC(C)C)c1C +526791,CCn1c(C)c(-c2nc(C3CC3)no2)c(S(=O)(=O)NCC(C)C)c1C,367.17984,[M+H]+,60.0,test,CCn1c(C)c(-c2nc(C3CC3)no2)c(S(=O)(=O)NCC(C)C)c1C +526792,CCn1c(C)c(-c2nc(C3CC3)no2)c(S(=O)(=O)NCC(C)C)c1C,367.17984,[M+H]+,20.0,test,CCn1c(C)c(-c2nc(C3CC3)no2)c(S(=O)(=O)NCC(C)C)c1C +526793,CCn1c(C)c(-c2nc(C3CC3)no2)c(S(=O)(=O)NCC(C)C)c1C,367.17984,[M+H]+,45.0,test,CCn1c(C)c(-c2nc(C3CC3)no2)c(S(=O)(=O)NCC(C)C)c1C +526794,CCn1c(C)c(-c2nc(C3CC3)no2)c(S(=O)(=O)NCC(C)C)c1C,367.17984,[M+H]+,60.0,test,CCn1c(C)c(-c2nc(C3CC3)no2)c(S(=O)(=O)NCC(C)C)c1C +526795,CCn1c(C)c(-c2nc(C3CC3)no2)c(S(=O)(=O)NCC(C)C)c1C,367.17984,[M+H]+,20.0,test,CCn1c(C)c(-c2nc(C3CC3)no2)c(S(=O)(=O)NCC(C)C)c1C +526796,CCn1c(C)c(-c2nc(C3CC3)no2)c(S(=O)(=O)NCC(C)C)c1C,367.17984,[M+H]+,45.0,test,CCn1c(C)c(-c2nc(C3CC3)no2)c(S(=O)(=O)NCC(C)C)c1C +526797,O=C(C1CCCN(Cc2nnc(C3CCOC3)o2)C1)N1CCSCC1,367.17984,[M+H]+,20.0,test,O=C(C1CCCN(Cc2nnc(C3CCOC3)o2)C1)N1CCSCC1 +526798,O=C(C1CCCN(Cc2nnc(C3CCOC3)o2)C1)N1CCSCC1,367.17984,[M+H]+,20.0,test,O=C(C1CCCN(Cc2nnc(C3CCOC3)o2)C1)N1CCSCC1 +526799,O=C(C1CCCN(Cc2nnc(C3CCOC3)o2)C1)N1CCSCC1,367.17984,[M+H]+,60.0,test,O=C(C1CCCN(Cc2nnc(C3CCOC3)o2)C1)N1CCSCC1 +526800,O=C(C1CCCN(Cc2nnc(C3CCOC3)o2)C1)N1CCSCC1,367.17984,[M+H]+,30.0,test,O=C(C1CCCN(Cc2nnc(C3CCOC3)o2)C1)N1CCSCC1 +526801,O=C(C1CCCN(Cc2nnc(C3CCOC3)o2)C1)N1CCSCC1,367.17984,[M+H]+,20.0,test,O=C(C1CCCN(Cc2nnc(C3CCOC3)o2)C1)N1CCSCC1 +526802,O=C(C1CCCN(Cc2nnc(C3CCOC3)o2)C1)N1CCSCC1,367.17984,[M+H]+,60.0,test,O=C(C1CCCN(Cc2nnc(C3CCOC3)o2)C1)N1CCSCC1 +526803,O=C(C1CCCN(Cc2nnc(C3CCOC3)o2)C1)N1CCSCC1,367.17984,[M+H]+,30.0,test,O=C(C1CCCN(Cc2nnc(C3CCOC3)o2)C1)N1CCSCC1 +526804,O=C(C1CCCN(Cc2nnc(C3CCOC3)o2)C1)N1CCSCC1,367.17984,[M+H]+,20.0,test,O=C(C1CCCN(Cc2nnc(C3CCOC3)o2)C1)N1CCSCC1 +526805,CC(=O)N1CCCN(C(=O)NC(CC(C)C)c2cccs2)CC1,336.17512,[M-H]-,20.0,test,CC(=O)N1CCCN(C(=O)NC(CC(C)C)c2cccs2)CC1 +526806,CC(=O)N1CCCN(C(=O)NC(CC(C)C)c2cccs2)CC1,382.1806,[M+FA]-,20.0,test,CC(=O)N1CCCN(C(=O)NC(CC(C)C)c2cccs2)CC1 +526807,CC(=O)N1CCCN(C(=O)NC(CC(C)C)c2cccs2)CC1,382.1806,[M+FA]-,20.0,test,CC(=O)N1CCCN(C(=O)NC(CC(C)C)c2cccs2)CC1 +526808,CC(=O)N1CCCN(C(=O)NC(CC(C)C)c2cccs2)CC1,382.1806,[M+FA]-,60.0,test,CC(=O)N1CCCN(C(=O)NC(CC(C)C)c2cccs2)CC1 +526809,CC(=O)N1CCCN(C(=O)NC(CC(C)C)c2cccs2)CC1,382.1806,[M+FA]-,15.0,test,CC(=O)N1CCCN(C(=O)NC(CC(C)C)c2cccs2)CC1 +526810,CC(=O)N1CCCN(C(=O)NC(CC(C)C)c2cccs2)CC1,382.1806,[M+FA]-,20.0,test,CC(=O)N1CCCN(C(=O)NC(CC(C)C)c2cccs2)CC1 +526811,CC(C)(C)c1nc(CCNC(=O)N2CCC3(CCO3)CC2)cs1,338.18967,[M+H]+,20.0,test,CC(C)(C)c1nc(CCNC(=O)N2CCC3(CCO3)CC2)cs1 +526812,CC(C)(C)c1nc(CCNC(=O)N2CCC3(CCO3)CC2)cs1,338.18967,[M+H]+,20.0,test,CC(C)(C)c1nc(CCNC(=O)N2CCC3(CCO3)CC2)cs1 +526813,CC(C)(C)c1nc(CCNC(=O)N2CCC3(CCO3)CC2)cs1,338.18967,[M+H]+,60.0,test,CC(C)(C)c1nc(CCNC(=O)N2CCC3(CCO3)CC2)cs1 +526814,CC(C)(C)c1nc(CCNC(=O)N2CCC3(CCO3)CC2)cs1,338.18967,[M+H]+,30.0,test,CC(C)(C)c1nc(CCNC(=O)N2CCC3(CCO3)CC2)cs1 +526815,CC(C)(C)c1nc(CCNC(=O)N2CCC3(CCO3)CC2)cs1,338.18967,[M+H]+,20.0,test,CC(C)(C)c1nc(CCNC(=O)N2CCC3(CCO3)CC2)cs1 +526816,CC(C)(C)c1nc(CCNC(=O)N2CCC3(CCO3)CC2)cs1,338.18967,[M+H]+,60.0,test,CC(C)(C)c1nc(CCNC(=O)N2CCC3(CCO3)CC2)cs1 +526817,CC(C)(C)c1nc(CCNC(=O)N2CCC3(CCO3)CC2)cs1,338.18967,[M+H]+,30.0,test,CC(C)(C)c1nc(CCNC(=O)N2CCC3(CCO3)CC2)cs1 +526818,CC(C)(C)c1nc(CCNC(=O)N2CCC3(CCO3)CC2)cs1,338.18967,[M+H]+,20.0,test,CC(C)(C)c1nc(CCNC(=O)N2CCC3(CCO3)CC2)cs1 +526819,O=C(CN1CCOCC1)NCCc1nc(C2CCCCC2)cs1,338.18967,[M+H]+,20.0,test,O=C(CN1CCOCC1)NCCc1nc(C2CCCCC2)cs1 +526820,O=C(CN1CCOCC1)NCCc1nc(C2CCCCC2)cs1,338.18967,[M+H]+,20.0,test,O=C(CN1CCOCC1)NCCc1nc(C2CCCCC2)cs1 +526821,O=C(CN1CCOCC1)NCCc1nc(C2CCCCC2)cs1,338.18967,[M+H]+,60.0,test,O=C(CN1CCOCC1)NCCc1nc(C2CCCCC2)cs1 +526822,O=C(CN1CCOCC1)NCCc1nc(C2CCCCC2)cs1,338.18967,[M+H]+,30.0,test,O=C(CN1CCOCC1)NCCc1nc(C2CCCCC2)cs1 +526823,O=C(CN1CCOCC1)NCCc1nc(C2CCCCC2)cs1,338.18967,[M+H]+,20.0,test,O=C(CN1CCOCC1)NCCc1nc(C2CCCCC2)cs1 +526824,O=C(CN1CCOCC1)NCCc1nc(C2CCCCC2)cs1,338.18967,[M+H]+,60.0,test,O=C(CN1CCOCC1)NCCc1nc(C2CCCCC2)cs1 +526825,O=C(CN1CCOCC1)NCCc1nc(C2CCCCC2)cs1,338.18967,[M+H]+,30.0,test,O=C(CN1CCOCC1)NCCc1nc(C2CCCCC2)cs1 +526826,O=C(CN1CCOCC1)NCCc1nc(C2CCCCC2)cs1,338.18967,[M+H]+,20.0,test,O=C(CN1CCOCC1)NCCc1nc(C2CCCCC2)cs1 +526827,CC(=O)N1CCCN(C(=O)NC(CC(C)C)c2cccs2)CC1,338.18967,[M+H]+,20.0,test,CC(=O)N1CCCN(C(=O)NC(CC(C)C)c2cccs2)CC1 +526828,CC(=O)N1CCCN(C(=O)NC(CC(C)C)c2cccs2)CC1,338.18967,[M+H]+,20.0,test,CC(=O)N1CCCN(C(=O)NC(CC(C)C)c2cccs2)CC1 +526829,CC(=O)N1CCCN(C(=O)NC(CC(C)C)c2cccs2)CC1,338.18967,[M+H]+,60.0,test,CC(=O)N1CCCN(C(=O)NC(CC(C)C)c2cccs2)CC1 +526830,CC(=O)N1CCCN(C(=O)NC(CC(C)C)c2cccs2)CC1,338.18967,[M+H]+,15.0,test,CC(=O)N1CCCN(C(=O)NC(CC(C)C)c2cccs2)CC1 +526831,CC(=O)N1CCCN(C(=O)NC(CC(C)C)c2cccs2)CC1,338.18967,[M+H]+,20.0,test,CC(=O)N1CCCN(C(=O)NC(CC(C)C)c2cccs2)CC1 +526832,CCSC1CCCCN(C(=O)c2nn(C3CCOCC3)cc2)C1,338.18967,[M+H]+,20.0,test,CCSC1CCCCN(C(=O)c2ccn(C3CCOCC3)n2)C1 +526833,CCSC1CCCCN(C(=O)c2nn(C3CCOCC3)cc2)C1,338.18967,[M+H]+,20.0,test,CCSC1CCCCN(C(=O)c2ccn(C3CCOCC3)n2)C1 +526834,CCSC1CCCCN(C(=O)c2nn(C3CCOCC3)cc2)C1,338.18967,[M+H]+,60.0,test,CCSC1CCCCN(C(=O)c2ccn(C3CCOCC3)n2)C1 +526835,CCSC1CCCCN(C(=O)c2nn(C3CCOCC3)cc2)C1,338.18967,[M+H]+,30.0,test,CCSC1CCCCN(C(=O)c2ccn(C3CCOCC3)n2)C1 +526836,CCSC1CCCCN(C(=O)c2nn(C3CCOCC3)cc2)C1,338.18967,[M+H]+,20.0,test,CCSC1CCCCN(C(=O)c2ccn(C3CCOCC3)n2)C1 +526837,CCSC1CCCCN(C(=O)c2nn(C3CCOCC3)cc2)C1,338.18967,[M+H]+,60.0,test,CCSC1CCCCN(C(=O)c2ccn(C3CCOCC3)n2)C1 +526838,CCSC1CCCCN(C(=O)c2nn(C3CCOCC3)cc2)C1,338.18967,[M+H]+,30.0,test,CCSC1CCCCN(C(=O)c2ccn(C3CCOCC3)n2)C1 +526839,CCSC1CCCCN(C(=O)c2nn(C3CCOCC3)cc2)C1,338.18967,[M+H]+,20.0,test,CCSC1CCCCN(C(=O)c2ccn(C3CCOCC3)n2)C1 +526840,COc1c(C(=O)N2CCN(CC3CCCCN3C)CC2)scc1,338.18967,[M+H]+,20.0,test,COc1ccsc1C(=O)N1CCN(CC2CCCCN2C)CC1 +526841,COc1c(C(=O)N2CCN(CC3CCCCN3C)CC2)scc1,338.18967,[M+H]+,20.0,test,COc1ccsc1C(=O)N1CCN(CC2CCCCN2C)CC1 +526842,COc1c(C(=O)N2CCN(CC3CCCCN3C)CC2)scc1,338.18967,[M+H]+,60.0,test,COc1ccsc1C(=O)N1CCN(CC2CCCCN2C)CC1 +526843,COc1c(C(=O)N2CCN(CC3CCCCN3C)CC2)scc1,338.18967,[M+H]+,30.0,test,COc1ccsc1C(=O)N1CCN(CC2CCCCN2C)CC1 +526844,COc1c(C(=O)N2CCN(CC3CCCCN3C)CC2)scc1,338.18967,[M+H]+,20.0,test,COc1ccsc1C(=O)N1CCN(CC2CCCCN2C)CC1 +526845,COc1c(C(=O)N2CCN(CC3CCCCN3C)CC2)scc1,338.18967,[M+H]+,60.0,test,COc1ccsc1C(=O)N1CCN(CC2CCCCN2C)CC1 +526846,COc1c(C(=O)N2CCN(CC3CCCCN3C)CC2)scc1,338.18967,[M+H]+,30.0,test,COc1ccsc1C(=O)N1CCN(CC2CCCCN2C)CC1 +526847,COc1c(C(=O)N2CCN(CC3CCCCN3C)CC2)scc1,338.18967,[M+H]+,20.0,test,COc1ccsc1C(=O)N1CCN(CC2CCCCN2C)CC1 +526848,Cc1cn(C2CC3CCC(C2)N3CC2CCS(=O)(=O)CC2)nc1,338.18967,[M+H]+,20.0,test,Cc1cnn(C2CC3CCC(C2)N3CC2CCS(=O)(=O)CC2)c1 +526849,Cc1cn(C2CC3CCC(C2)N3CC2CCS(=O)(=O)CC2)nc1,338.18967,[M+H]+,20.0,test,Cc1cnn(C2CC3CCC(C2)N3CC2CCS(=O)(=O)CC2)c1 +526850,Cc1cn(C2CC3CCC(C2)N3CC2CCS(=O)(=O)CC2)nc1,338.18967,[M+H]+,60.0,test,Cc1cnn(C2CC3CCC(C2)N3CC2CCS(=O)(=O)CC2)c1 +526851,Cc1cn(C2CC3CCC(C2)N3CC2CCS(=O)(=O)CC2)nc1,338.18967,[M+H]+,20.0,test,Cc1cnn(C2CC3CCC(C2)N3CC2CCS(=O)(=O)CC2)c1 +526852,Cc1cn(C2CC3CCC(C2)N3CC2CCS(=O)(=O)CC2)nc1,338.18967,[M+H]+,45.0,test,Cc1cnn(C2CC3CCC(C2)N3CC2CCS(=O)(=O)CC2)c1 +526853,Cc1cn(C2CC3CCC(C2)N3CC2CCS(=O)(=O)CC2)nc1,338.18967,[M+H]+,60.0,test,Cc1cnn(C2CC3CCC(C2)N3CC2CCS(=O)(=O)CC2)c1 +526854,Cc1cn(C2CC3CCC(C2)N3CC2CCS(=O)(=O)CC2)nc1,338.18967,[M+H]+,20.0,test,Cc1cnn(C2CC3CCC(C2)N3CC2CCS(=O)(=O)CC2)c1 +526855,Cc1cn(C2CC3CCC(C2)N3CC2CCS(=O)(=O)CC2)nc1,338.18967,[M+H]+,45.0,test,Cc1cnn(C2CC3CCC(C2)N3CC2CCS(=O)(=O)CC2)c1 +526856,Cc1cnn(C2CC3CCC(C2)N3CC2CCS(=O)(=O)CC2)c1,338.18967,[M+H]+,20.0,test,Cc1cnn(C2CC3CCC(C2)N3CC2CCS(=O)(=O)CC2)c1 +526857,Cc1cnn(C2CC3CCC(C2)N3CC2CCS(=O)(=O)CC2)c1,338.18967,[M+H]+,20.0,test,Cc1cnn(C2CC3CCC(C2)N3CC2CCS(=O)(=O)CC2)c1 +526858,Cc1cnn(C2CC3CCC(C2)N3CC2CCS(=O)(=O)CC2)c1,338.18967,[M+H]+,60.0,test,Cc1cnn(C2CC3CCC(C2)N3CC2CCS(=O)(=O)CC2)c1 +526859,Cc1cnn(C2CC3CCC(C2)N3CC2CCS(=O)(=O)CC2)c1,338.18967,[M+H]+,15.0,test,Cc1cnn(C2CC3CCC(C2)N3CC2CCS(=O)(=O)CC2)c1 +526860,Cc1cnn(C2CC3CCC(C2)N3CC2CCS(=O)(=O)CC2)c1,338.18967,[M+H]+,20.0,test,Cc1cnn(C2CC3CCC(C2)N3CC2CCS(=O)(=O)CC2)c1 +526861,Cc1cnn(C2CC3CCC(C2)N3CC2CCS(=O)(=O)CC2)c1,338.18967,[M+H]+,45.0,test,Cc1cnn(C2CC3CCC(C2)N3CC2CCS(=O)(=O)CC2)c1 +526862,Cc1cnn(C2CC3CCC(C2)N3CC2CCS(=O)(=O)CC2)c1,338.18967,[M+H]+,60.0,test,Cc1cnn(C2CC3CCC(C2)N3CC2CCS(=O)(=O)CC2)c1 +526863,Cc1cnn(C2CC3CCC(C2)N3CC2CCS(=O)(=O)CC2)c1,338.18967,[M+H]+,20.0,test,Cc1cnn(C2CC3CCC(C2)N3CC2CCS(=O)(=O)CC2)c1 +526864,CC(C)(C)OC(=O)N1CCCC(C(=O)N2CC3COCC3C2)C1,325.21218,[M+H]+,20.0,test,CC(C)(C)OC(=O)N1CCCC(C(=O)N2CC3COCC3C2)C1 +526865,CC(C)(C)OC(=O)N1CCCC(C(=O)N2CC3COCC3C2)C1,325.21218,[M+H]+,20.0,test,CC(C)(C)OC(=O)N1CCCC(C(=O)N2CC3COCC3C2)C1 +526866,CC(C)(C)OC(=O)N1CCCC(C(=O)N2CC3COCC3C2)C1,325.21218,[M+H]+,60.0,test,CC(C)(C)OC(=O)N1CCCC(C(=O)N2CC3COCC3C2)C1 +526867,CC(C)(C)OC(=O)N1CCCC(C(=O)N2CC3COCC3C2)C1,325.21218,[M+H]+,15.0,test,CC(C)(C)OC(=O)N1CCCC(C(=O)N2CC3COCC3C2)C1 +526868,CC(C)(C)OC(=O)N1CCCC(C(=O)N2CC3COCC3C2)C1,325.21218,[M+H]+,20.0,test,CC(C)(C)OC(=O)N1CCCC(C(=O)N2CC3COCC3C2)C1 +526869,CC(C)(C)OC(=O)N1CCCC(C(=O)N2CC3COCC3C2)C1,325.21218,[M+H]+,20.0,test,CC(C)(C)OC(=O)N1CCCC(C(=O)N2CC3COCC3C2)C1 +526870,CC(C)(C)OC(=O)N1CCCC(C(=O)N2CC3COCC3C2)C1,325.21218,[M+H]+,20.0,test,CC(C)(C)OC(=O)N1CCCC(C(=O)N2CC3COCC3C2)C1 +526871,CC(C)(C)OC(=O)N1CCCC(C(=O)N2CC3COCC3C2)C1,325.21218,[M+H]+,60.0,test,CC(C)(C)OC(=O)N1CCCC(C(=O)N2CC3COCC3C2)C1 +526872,CC(C)(C)OC(=O)N1CCCC(C(=O)N2CC3COCC3C2)C1,325.21218,[M+H]+,15.0,test,CC(C)(C)OC(=O)N1CCCC(C(=O)N2CC3COCC3C2)C1 +526873,CC(C)(C)OC(=O)N1CCCC(C(=O)N2CC3COCC3C2)C1,325.21218,[M+H]+,20.0,test,CC(C)(C)OC(=O)N1CCCC(C(=O)N2CC3COCC3C2)C1 +526874,CC(C)(C)OC(=O)N1CCCC(C(=O)N2CC3COCC3C2)C1,325.21218,[M+H]+,20.0,test,CC(C)(C)OC(=O)N1CCCC(C(=O)N2CC3COCC3C2)C1 +526875,CC(C)(C)OC(=O)N1CCCC(C(=O)N2CC3COCC3C2)C1,325.21218,[M+H]+,20.0,test,CC(C)(C)OC(=O)N1CCCC(C(=O)N2CC3COCC3C2)C1 +526876,CC(C)(C)OC(=O)N1CCCC(C(=O)N2CC3COCC3C2)C1,325.21218,[M+H]+,60.0,test,CC(C)(C)OC(=O)N1CCCC(C(=O)N2CC3COCC3C2)C1 +526877,CC(C)(C)OC(=O)N1CCCC(C(=O)N2CC3COCC3C2)C1,325.21218,[M+H]+,15.0,test,CC(C)(C)OC(=O)N1CCCC(C(=O)N2CC3COCC3C2)C1 +526878,CC(C)(C)OC(=O)N1CCCC(C(=O)N2CC3COCC3C2)C1,325.21218,[M+H]+,20.0,test,CC(C)(C)OC(=O)N1CCCC(C(=O)N2CC3COCC3C2)C1 +526879,CC(C)(C)OC(=O)N1CCCC(C(=O)N2CC3COCC3C2)C1,347.19412,[M+Na]+,20.0,test,CC(C)(C)OC(=O)N1CCCC(C(=O)N2CC3COCC3C2)C1 +526880,CC(C)(C)OC(=O)N1CCCC(C(=O)N2CC3COCC3C2)C1,347.19412,[M+Na]+,20.0,test,CC(C)(C)OC(=O)N1CCCC(C(=O)N2CC3COCC3C2)C1 +526881,CC(C)(C)OC(=O)N1CCCC(C(=O)N2CC3COCC3C2)C1,347.19412,[M+Na]+,60.0,test,CC(C)(C)OC(=O)N1CCCC(C(=O)N2CC3COCC3C2)C1 +526882,CC(C)(C)OC(=O)N1CCCC(C(=O)N2CC3COCC3C2)C1,347.19412,[M+Na]+,30.0,test,CC(C)(C)OC(=O)N1CCCC(C(=O)N2CC3COCC3C2)C1 +526883,CC(C)(C)OC(=O)N1CCCC(C(=O)N2CC3COCC3C2)C1,347.19412,[M+Na]+,20.0,test,CC(C)(C)OC(=O)N1CCCC(C(=O)N2CC3COCC3C2)C1 +526884,COc1ccc(CNCCCN2CCOCC2)c(OC)c1OC,325.21218,[M+H]+,20.0,test,COc1ccc(CNCCCN2CCOCC2)c(OC)c1OC +526885,COc1ccc(CNCCCN2CCOCC2)c(OC)c1OC,325.21218,[M+H]+,20.0,test,COc1ccc(CNCCCN2CCOCC2)c(OC)c1OC +526886,COc1ccc(CNCCCN2CCOCC2)c(OC)c1OC,325.21218,[M+H]+,60.0,test,COc1ccc(CNCCCN2CCOCC2)c(OC)c1OC +526887,COc1ccc(CNCCCN2CCOCC2)c(OC)c1OC,325.21218,[M+H]+,30.0,test,COc1ccc(CNCCCN2CCOCC2)c(OC)c1OC +526888,COc1ccc(CNCCCN2CCOCC2)c(OC)c1OC,325.21218,[M+H]+,20.0,test,COc1ccc(CNCCCN2CCOCC2)c(OC)c1OC +526889,COc1ccc(CNCCCN2CCOCC2)c(OC)c1OC,325.21218,[M+H]+,60.0,test,COc1ccc(CNCCCN2CCOCC2)c(OC)c1OC +526890,COc1ccc(CNCCCN2CCOCC2)c(OC)c1OC,325.21218,[M+H]+,30.0,test,COc1ccc(CNCCCN2CCOCC2)c(OC)c1OC +526891,COc1ccc(CNCCCN2CCOCC2)c(OC)c1OC,325.21218,[M+H]+,20.0,test,COc1ccc(CNCCCN2CCOCC2)c(OC)c1OC +526892,O=C(NC1CCCCC1)OCC1CN(C2CCCCC2)C(=O)O1,325.21218,[M+H]+,20.0,test,O=C(NC1CCCCC1)OCC1CN(C2CCCCC2)C(=O)O1 +526893,O=C(NC1CCCCC1)OCC1CN(C2CCCCC2)C(=O)O1,325.21218,[M+H]+,20.0,test,O=C(NC1CCCCC1)OCC1CN(C2CCCCC2)C(=O)O1 +526894,O=C(NC1CCCCC1)OCC1CN(C2CCCCC2)C(=O)O1,325.21218,[M+H]+,60.0,test,O=C(NC1CCCCC1)OCC1CN(C2CCCCC2)C(=O)O1 +526895,O=C(NC1CCCCC1)OCC1CN(C2CCCCC2)C(=O)O1,325.21218,[M+H]+,30.0,test,O=C(NC1CCCCC1)OCC1CN(C2CCCCC2)C(=O)O1 +526896,O=C(NC1CCCCC1)OCC1CN(C2CCCCC2)C(=O)O1,325.21218,[M+H]+,20.0,test,O=C(NC1CCCCC1)OCC1CN(C2CCCCC2)C(=O)O1 +526897,O=C(NCC1(N2CCOCC2)CCCCC1)N1CCn2cnnc2C1,347.2201,[M-H]-,20.0,test,O=C(NCC1(N2CCOCC2)CCCCC1)N1CCn2cnnc2C1 +526898,O=C(NCC1(N2CCOCC2)CCCCC1)N1CCn2cnnc2C1,347.2201,[M-H]-,20.0,test,O=C(NCC1(N2CCOCC2)CCCCC1)N1CCn2cnnc2C1 +526899,O=C(NCC1(N2CCOCC2)CCCCC1)N1CCn2cnnc2C1,347.2201,[M-H]-,60.0,test,O=C(NCC1(N2CCOCC2)CCCCC1)N1CCn2cnnc2C1 +526900,O=C(NCC1(N2CCOCC2)CCCCC1)N1CCn2cnnc2C1,347.2201,[M-H]-,30.0,test,O=C(NCC1(N2CCOCC2)CCCCC1)N1CCn2cnnc2C1 +526901,O=C(NCC1(N2CCOCC2)CCCCC1)N1CCn2cnnc2C1,347.2201,[M-H]-,20.0,test,O=C(NCC1(N2CCOCC2)CCCCC1)N1CCn2cnnc2C1 +526902,O=C(NCC1(N2CCOCC2)CCCCC1)N1CCn2cnnc2C1,383.19678,[M+Cl]-,20.0,test,O=C(NCC1(N2CCOCC2)CCCCC1)N1CCn2cnnc2C1 +526903,O=C(NCC1(N2CCOCC2)CCCCC1)N1CCn2cnnc2C1,383.19678,[M+Cl]-,20.0,test,O=C(NCC1(N2CCOCC2)CCCCC1)N1CCn2cnnc2C1 +526904,O=C(NCC1(N2CCOCC2)CCCCC1)N1CCn2cnnc2C1,383.19678,[M+Cl]-,60.0,test,O=C(NCC1(N2CCOCC2)CCCCC1)N1CCn2cnnc2C1 +526905,O=C(NCC1(N2CCOCC2)CCCCC1)N1CCn2cnnc2C1,383.19678,[M+Cl]-,15.0,test,O=C(NCC1(N2CCOCC2)CCCCC1)N1CCn2cnnc2C1 +526906,O=C(NCC1(N2CCOCC2)CCCCC1)N1CCn2cnnc2C1,383.19678,[M+Cl]-,20.0,test,O=C(NCC1(N2CCOCC2)CCCCC1)N1CCn2cnnc2C1 +526907,O=C(NCC1(N2CCOCC2)CCCCC1)N1CCn2cnnc2C1,393.22558,[M+FA]-,20.0,test,O=C(NCC1(N2CCOCC2)CCCCC1)N1CCn2cnnc2C1 +526908,O=C(NCC1(N2CCOCC2)CCCCC1)N1CCn2cnnc2C1,393.22558,[M+FA]-,20.0,test,O=C(NCC1(N2CCOCC2)CCCCC1)N1CCn2cnnc2C1 +526909,O=C(NCC1(N2CCOCC2)CCCCC1)N1CCn2cnnc2C1,393.22558,[M+FA]-,60.0,test,O=C(NCC1(N2CCOCC2)CCCCC1)N1CCn2cnnc2C1 +526910,O=C(NCC1(N2CCOCC2)CCCCC1)N1CCn2cnnc2C1,393.22558,[M+FA]-,15.0,test,O=C(NCC1(N2CCOCC2)CCCCC1)N1CCn2cnnc2C1 +526911,O=C(NCC1(N2CCOCC2)CCCCC1)N1CCn2cnnc2C1,393.22558,[M+FA]-,20.0,test,O=C(NCC1(N2CCOCC2)CCCCC1)N1CCn2cnnc2C1 +526912,O=C(NCC1(N2CCOCC2)CCCCC1)N1CCn2cnnc2C1,349.23465,[M+H]+,20.0,test,O=C(NCC1(N2CCOCC2)CCCCC1)N1CCn2cnnc2C1 +526913,O=C(NCC1(N2CCOCC2)CCCCC1)N1CCn2cnnc2C1,349.23465,[M+H]+,20.0,test,O=C(NCC1(N2CCOCC2)CCCCC1)N1CCn2cnnc2C1 +526914,O=C(NCC1(N2CCOCC2)CCCCC1)N1CCn2cnnc2C1,349.23465,[M+H]+,60.0,test,O=C(NCC1(N2CCOCC2)CCCCC1)N1CCn2cnnc2C1 +526915,O=C(NCC1(N2CCOCC2)CCCCC1)N1CCn2cnnc2C1,349.23465,[M+H]+,30.0,test,O=C(NCC1(N2CCOCC2)CCCCC1)N1CCn2cnnc2C1 +526916,O=C(NCC1(N2CCOCC2)CCCCC1)N1CCn2cnnc2C1,349.23465,[M+H]+,20.0,test,O=C(NCC1(N2CCOCC2)CCCCC1)N1CCn2cnnc2C1 +526917,O=C(NCC1(N2CCOCC2)CCCCC1)N1CCn2cnnc2C1,349.23465,[M+H]+,60.0,test,O=C(NCC1(N2CCOCC2)CCCCC1)N1CCn2cnnc2C1 +526918,O=C(NCC1(N2CCOCC2)CCCCC1)N1CCn2cnnc2C1,349.23465,[M+H]+,30.0,test,O=C(NCC1(N2CCOCC2)CCCCC1)N1CCn2cnnc2C1 +526919,O=C(NCC1(N2CCOCC2)CCCCC1)N1CCn2cnnc2C1,349.23465,[M+H]+,20.0,test,O=C(NCC1(N2CCOCC2)CCCCC1)N1CCn2cnnc2C1 +526920,CN(C)c1nc(CNC(=O)C2CCCCC2)nc(N2CCOCC2)n1,349.23465,[M+H]+,20.0,test,CN(C)c1nc(CNC(=O)C2CCCCC2)nc(N2CCOCC2)n1 +526921,CN(C)c1nc(CNC(=O)C2CCCCC2)nc(N2CCOCC2)n1,349.23465,[M+H]+,20.0,test,CN(C)c1nc(CNC(=O)C2CCCCC2)nc(N2CCOCC2)n1 +526922,CN(C)c1nc(CNC(=O)C2CCCCC2)nc(N2CCOCC2)n1,349.23465,[M+H]+,60.0,test,CN(C)c1nc(CNC(=O)C2CCCCC2)nc(N2CCOCC2)n1 +526923,CN(C)c1nc(CNC(=O)C2CCCCC2)nc(N2CCOCC2)n1,349.23465,[M+H]+,20.0,test,CN(C)c1nc(CNC(=O)C2CCCCC2)nc(N2CCOCC2)n1 +526924,CN(C)c1nc(CNC(=O)C2CCCCC2)nc(N2CCOCC2)n1,349.23465,[M+H]+,45.0,test,CN(C)c1nc(CNC(=O)C2CCCCC2)nc(N2CCOCC2)n1 +526925,CN(C)c1nc(CNC(=O)C2CCCCC2)nc(N2CCOCC2)n1,349.23465,[M+H]+,60.0,test,CN(C)c1nc(CNC(=O)C2CCCCC2)nc(N2CCOCC2)n1 +526926,CN(C)c1nc(CNC(=O)C2CCCCC2)nc(N2CCOCC2)n1,349.23465,[M+H]+,20.0,test,CN(C)c1nc(CNC(=O)C2CCCCC2)nc(N2CCOCC2)n1 +526927,CN(C)c1nc(CNC(=O)C2CCCCC2)nc(N2CCOCC2)n1,349.23465,[M+H]+,45.0,test,CN(C)c1nc(CNC(=O)C2CCCCC2)nc(N2CCOCC2)n1 +526928,CCCCCn1nc(C)c(/C=N/NC(=O)CC2NCCNC2=O)c1C,349.23465,[M+H]+,20.0,test,CCCCCn1nc(C)c(/C=N/NC(=O)CC2NCCNC2=O)c1C +526929,CCCCCn1nc(C)c(/C=N/NC(=O)CC2NCCNC2=O)c1C,349.23465,[M+H]+,20.0,test,CCCCCn1nc(C)c(/C=N/NC(=O)CC2NCCNC2=O)c1C +526930,CCCCCn1nc(C)c(/C=N/NC(=O)CC2NCCNC2=O)c1C,349.23465,[M+H]+,60.0,test,CCCCCn1nc(C)c(/C=N/NC(=O)CC2NCCNC2=O)c1C +526931,CCCCCn1nc(C)c(/C=N/NC(=O)CC2NCCNC2=O)c1C,349.23465,[M+H]+,30.0,test,CCCCCn1nc(C)c(/C=N/NC(=O)CC2NCCNC2=O)c1C +526932,CCCCCn1nc(C)c(/C=N/NC(=O)CC2NCCNC2=O)c1C,349.23465,[M+H]+,20.0,test,CCCCCn1nc(C)c(/C=N/NC(=O)CC2NCCNC2=O)c1C +526933,CCCC(=O)NCC(=O)Nc1c(C)nc(N2CCN(C)CC2)nc1C,347.2201,[M-H]-,20.0,test,CCCC(=O)NCC(=O)Nc1c(C)nc(N2CCN(C)CC2)nc1C +526934,CCCC(=O)NCC(=O)Nc1c(C)nc(N2CCN(C)CC2)nc1C,347.2201,[M-H]-,20.0,test,CCCC(=O)NCC(=O)Nc1c(C)nc(N2CCN(C)CC2)nc1C +526935,CCCC(=O)NCC(=O)Nc1c(C)nc(N2CCN(C)CC2)nc1C,347.2201,[M-H]-,45.0,test,CCCC(=O)NCC(=O)Nc1c(C)nc(N2CCN(C)CC2)nc1C +526936,CCCC(=O)NCC(=O)Nc1c(C)nc(N2CCN(C)CC2)nc1C,347.2201,[M-H]-,60.0,test,CCCC(=O)NCC(=O)Nc1c(C)nc(N2CCN(C)CC2)nc1C +526937,CCCC(=O)NCC(=O)Nc1c(C)nc(N2CCN(C)CC2)nc1C,347.2201,[M-H]-,20.0,test,CCCC(=O)NCC(=O)Nc1c(C)nc(N2CCN(C)CC2)nc1C +526938,CCCC(=O)NCC(=O)Nc1c(C)nc(N2CCN(C)CC2)nc1C,347.2201,[M-H]-,45.0,test,CCCC(=O)NCC(=O)Nc1c(C)nc(N2CCN(C)CC2)nc1C +526939,CCCC(=O)NCC(=O)Nc1c(C)nc(N2CCN(C)CC2)nc1C,347.2201,[M-H]-,60.0,test,CCCC(=O)NCC(=O)Nc1c(C)nc(N2CCN(C)CC2)nc1C +526940,CCCC(=O)NCC(=O)Nc1c(C)nc(N2CCN(C)CC2)nc1C,347.2201,[M-H]-,20.0,test,CCCC(=O)NCC(=O)Nc1c(C)nc(N2CCN(C)CC2)nc1C +526941,CCCC(=O)NCC(=O)Nc1c(C)nc(N2CCN(C)CC2)nc1C,383.19678,[M+Cl]-,20.0,test,CCCC(=O)NCC(=O)Nc1c(C)nc(N2CCN(C)CC2)nc1C +526942,CCCC(=O)NCC(=O)Nc1c(C)nc(N2CCN(C)CC2)nc1C,383.19678,[M+Cl]-,20.0,test,CCCC(=O)NCC(=O)Nc1c(C)nc(N2CCN(C)CC2)nc1C +526943,CCCC(=O)NCC(=O)Nc1c(C)nc(N2CCN(C)CC2)nc1C,383.19678,[M+Cl]-,60.0,test,CCCC(=O)NCC(=O)Nc1c(C)nc(N2CCN(C)CC2)nc1C +526944,CCCC(=O)NCC(=O)Nc1c(C)nc(N2CCN(C)CC2)nc1C,383.19678,[M+Cl]-,15.0,test,CCCC(=O)NCC(=O)Nc1c(C)nc(N2CCN(C)CC2)nc1C +526945,CCCC(=O)NCC(=O)Nc1c(C)nc(N2CCN(C)CC2)nc1C,383.19678,[M+Cl]-,20.0,test,CCCC(=O)NCC(=O)Nc1c(C)nc(N2CCN(C)CC2)nc1C +526946,CCCC(=O)NCC(=O)Nc1c(C)nc(N2CCN(C)CC2)nc1C,383.19678,[M+Cl]-,15.0,test,CCCC(=O)NCC(=O)Nc1c(C)nc(N2CCN(C)CC2)nc1C +526947,CCCC(=O)NCC(=O)Nc1c(C)nc(N2CCN(C)CC2)nc1C,383.19678,[M+Cl]-,60.0,test,CCCC(=O)NCC(=O)Nc1c(C)nc(N2CCN(C)CC2)nc1C +526948,CCCC(=O)NCC(=O)Nc1c(C)nc(N2CCN(C)CC2)nc1C,383.19678,[M+Cl]-,20.0,test,CCCC(=O)NCC(=O)Nc1c(C)nc(N2CCN(C)CC2)nc1C +526949,CCCC(=O)NCC(=O)Nc1c(C)nc(N2CCN(C)CC2)nc1C,393.22558,[M+FA]-,20.0,test,CCCC(=O)NCC(=O)Nc1c(C)nc(N2CCN(C)CC2)nc1C +526950,CCCC(=O)NCC(=O)Nc1c(C)nc(N2CCN(C)CC2)nc1C,393.22558,[M+FA]-,20.0,test,CCCC(=O)NCC(=O)Nc1c(C)nc(N2CCN(C)CC2)nc1C +526951,CCCC(=O)NCC(=O)Nc1c(C)nc(N2CCN(C)CC2)nc1C,393.22558,[M+FA]-,60.0,test,CCCC(=O)NCC(=O)Nc1c(C)nc(N2CCN(C)CC2)nc1C +526952,CCCC(=O)NCC(=O)Nc1c(C)nc(N2CCN(C)CC2)nc1C,393.22558,[M+FA]-,15.0,test,CCCC(=O)NCC(=O)Nc1c(C)nc(N2CCN(C)CC2)nc1C +526953,CCCC(=O)NCC(=O)Nc1c(C)nc(N2CCN(C)CC2)nc1C,393.22558,[M+FA]-,20.0,test,CCCC(=O)NCC(=O)Nc1c(C)nc(N2CCN(C)CC2)nc1C +526954,Cc1cc(N(C)C)nc(N2CCN(CC(=O)N3CCOCC3)CC2)n1,349.23465,[M+H]+,20.0,test,Cc1cc(N(C)C)nc(N2CCN(CC(=O)N3CCOCC3)CC2)n1 +526955,Cc1cc(N(C)C)nc(N2CCN(CC(=O)N3CCOCC3)CC2)n1,349.23465,[M+H]+,20.0,test,Cc1cc(N(C)C)nc(N2CCN(CC(=O)N3CCOCC3)CC2)n1 +526956,Cc1cc(N(C)C)nc(N2CCN(CC(=O)N3CCOCC3)CC2)n1,349.23465,[M+H]+,45.0,test,Cc1cc(N(C)C)nc(N2CCN(CC(=O)N3CCOCC3)CC2)n1 +526957,Cc1cc(N(C)C)nc(N2CCN(CC(=O)N3CCOCC3)CC2)n1,349.23465,[M+H]+,60.0,test,Cc1cc(N(C)C)nc(N2CCN(CC(=O)N3CCOCC3)CC2)n1 +526958,Cc1cc(N(C)C)nc(N2CCN(CC(=O)N3CCOCC3)CC2)n1,349.23465,[M+H]+,20.0,test,Cc1cc(N(C)C)nc(N2CCN(CC(=O)N3CCOCC3)CC2)n1 +526959,Cc1cc(N(C)C)nc(N2CCN(CC(=O)N3CCOCC3)CC2)n1,349.23465,[M+H]+,60.0,test,Cc1cc(N(C)C)nc(N2CCN(CC(=O)N3CCOCC3)CC2)n1 +526960,Cc1cc(N(C)C)nc(N2CCN(CC(=O)N3CCOCC3)CC2)n1,349.23465,[M+H]+,45.0,test,Cc1cc(N(C)C)nc(N2CCN(CC(=O)N3CCOCC3)CC2)n1 +526961,Cc1cc(N(C)C)nc(N2CCN(CC(=O)N3CCOCC3)CC2)n1,349.23465,[M+H]+,20.0,test,Cc1cc(N(C)C)nc(N2CCN(CC(=O)N3CCOCC3)CC2)n1 +526962,CCCCCn1nc(C)c(/C=N/NC(=O)CC2NCCNC2=O)c1C,349.23465,[M+H]+,20.0,test,CCCCCn1nc(C)c(/C=N/NC(=O)CC2NCCNC2=O)c1C +526963,CCCCCn1nc(C)c(/C=N/NC(=O)CC2NCCNC2=O)c1C,349.23465,[M+H]+,20.0,test,CCCCCn1nc(C)c(/C=N/NC(=O)CC2NCCNC2=O)c1C +526964,CCCCCn1nc(C)c(/C=N/NC(=O)CC2NCCNC2=O)c1C,349.23465,[M+H]+,60.0,test,CCCCCn1nc(C)c(/C=N/NC(=O)CC2NCCNC2=O)c1C +526965,CCCCCn1nc(C)c(/C=N/NC(=O)CC2NCCNC2=O)c1C,349.23465,[M+H]+,30.0,test,CCCCCn1nc(C)c(/C=N/NC(=O)CC2NCCNC2=O)c1C +526966,CCCCCn1nc(C)c(/C=N/NC(=O)CC2NCCNC2=O)c1C,349.23465,[M+H]+,20.0,test,CCCCCn1nc(C)c(/C=N/NC(=O)CC2NCCNC2=O)c1C +526967,CCCCCn1nc(C)c(/C=N/NC(=O)CC2NCCNC2=O)c1C,349.23465,[M+H]+,30.0,test,CCCCCn1nc(C)c(/C=N/NC(=O)CC2NCCNC2=O)c1C +526968,CCCCCn1nc(C)c(/C=N/NC(=O)CC2NCCNC2=O)c1C,349.23465,[M+H]+,20.0,test,CCCCCn1nc(C)c(/C=N/NC(=O)CC2NCCNC2=O)c1C +526969,CCCCCn1nc(C)c(/C=N/NC(=O)CC2NCCNC2=O)c1C,349.23465,[M+H]+,60.0,test,CCCCCn1nc(C)c(/C=N/NC(=O)CC2NCCNC2=O)c1C +526970,CCCC(=O)NCC(=O)Nc1c(C)nc(N2CCN(C)CC2)nc1C,349.23465,[M+H]+,20.0,test,CCCC(=O)NCC(=O)Nc1c(C)nc(N2CCN(C)CC2)nc1C +526971,CCCC(=O)NCC(=O)Nc1c(C)nc(N2CCN(C)CC2)nc1C,349.23465,[M+H]+,20.0,test,CCCC(=O)NCC(=O)Nc1c(C)nc(N2CCN(C)CC2)nc1C +526972,CCCC(=O)NCC(=O)Nc1c(C)nc(N2CCN(C)CC2)nc1C,349.23465,[M+H]+,30.0,test,CCCC(=O)NCC(=O)Nc1c(C)nc(N2CCN(C)CC2)nc1C +526973,CCCC(=O)NCC(=O)Nc1c(C)nc(N2CCN(C)CC2)nc1C,349.23465,[M+H]+,60.0,test,CCCC(=O)NCC(=O)Nc1c(C)nc(N2CCN(C)CC2)nc1C +526974,CCCC(=O)NCC(=O)Nc1c(C)nc(N2CCN(C)CC2)nc1C,349.23465,[M+H]+,20.0,test,CCCC(=O)NCC(=O)Nc1c(C)nc(N2CCN(C)CC2)nc1C +526975,CCCC(=O)NCC(=O)Nc1c(C)nc(N2CCN(C)CC2)nc1C,349.23465,[M+H]+,45.0,test,CCCC(=O)NCC(=O)Nc1c(C)nc(N2CCN(C)CC2)nc1C +526976,CCCC(=O)NCC(=O)Nc1c(C)nc(N2CCN(C)CC2)nc1C,349.23465,[M+H]+,20.0,test,CCCC(=O)NCC(=O)Nc1c(C)nc(N2CCN(C)CC2)nc1C +526977,CCCC(=O)NCC(=O)Nc1c(C)nc(N2CCN(C)CC2)nc1C,349.23465,[M+H]+,60.0,test,CCCC(=O)NCC(=O)Nc1c(C)nc(N2CCN(C)CC2)nc1C +526978,CN(C)c1nc(CNC(=O)C2CCCCC2)nc(N2CCOCC2)n1,349.23465,[M+H]+,20.0,test,CN(C)c1nc(CNC(=O)C2CCCCC2)nc(N2CCOCC2)n1 +526979,CN(C)c1nc(CNC(=O)C2CCCCC2)nc(N2CCOCC2)n1,349.23465,[M+H]+,20.0,test,CN(C)c1nc(CNC(=O)C2CCCCC2)nc(N2CCOCC2)n1 +526980,CN(C)c1nc(CNC(=O)C2CCCCC2)nc(N2CCOCC2)n1,349.23465,[M+H]+,45.0,test,CN(C)c1nc(CNC(=O)C2CCCCC2)nc(N2CCOCC2)n1 +526981,CN(C)c1nc(CNC(=O)C2CCCCC2)nc(N2CCOCC2)n1,349.23465,[M+H]+,60.0,test,CN(C)c1nc(CNC(=O)C2CCCCC2)nc(N2CCOCC2)n1 +526982,CN(C)c1nc(CNC(=O)C2CCCCC2)nc(N2CCOCC2)n1,349.23465,[M+H]+,20.0,test,CN(C)c1nc(CNC(=O)C2CCCCC2)nc(N2CCOCC2)n1 +526983,CN(C)c1nc(CNC(=O)C2CCCCC2)nc(N2CCOCC2)n1,349.23465,[M+H]+,45.0,test,CN(C)c1nc(CNC(=O)C2CCCCC2)nc(N2CCOCC2)n1 +526984,CN(C)c1nc(CNC(=O)C2CCCCC2)nc(N2CCOCC2)n1,349.23465,[M+H]+,60.0,test,CN(C)c1nc(CNC(=O)C2CCCCC2)nc(N2CCOCC2)n1 +526985,CN(C)c1nc(CNC(=O)C2CCCCC2)nc(N2CCOCC2)n1,349.23465,[M+H]+,20.0,test,CN(C)c1nc(CNC(=O)C2CCCCC2)nc(N2CCOCC2)n1 +526986,CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCC(C)C,341.2082,[M-H]-,20.0,test,CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCC(C)C +526987,CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCC(C)C,341.2082,[M-H]-,20.0,test,CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCC(C)C +526988,CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCC(C)C,341.2082,[M-H]-,60.0,test,CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCC(C)C +526989,CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCC(C)C,341.2082,[M-H]-,30.0,test,CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCC(C)C +526990,CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCC(C)C,341.2082,[M-H]-,20.0,test,CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCC(C)C +526991,CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCC(C)C,341.2082,[M-H]-,30.0,test,CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCC(C)C +526992,CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCC(C)C,341.2082,[M-H]-,20.0,test,CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCC(C)C +526993,CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCC(C)C,377.18487,[M+Cl]-,20.0,test,CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCC(C)C +526994,CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCC(C)C,377.18487,[M+Cl]-,20.0,test,CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCC(C)C +526995,CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCC(C)C,377.18487,[M+Cl]-,60.0,test,CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCC(C)C +526996,CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCC(C)C,377.18487,[M+Cl]-,15.0,test,CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCC(C)C +526997,CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCC(C)C,377.18487,[M+Cl]-,20.0,test,CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCC(C)C +526998,CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCC(C)C,387.21367,[M+FA]-,20.0,test,CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCC(C)C +526999,CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCC(C)C,387.21367,[M+FA]-,20.0,test,CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCC(C)C +527000,CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCC(C)C,387.21367,[M+FA]-,60.0,test,CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCC(C)C +527001,CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCC(C)C,387.21367,[M+FA]-,15.0,test,CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCC(C)C +527002,CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCC(C)C,387.21367,[M+FA]-,20.0,test,CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCC(C)C +527003,CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCC(C)C,387.21367,[M+FA]-,60.0,test,CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCC(C)C +527004,CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCC(C)C,387.21367,[M+FA]-,15.0,test,CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCC(C)C +527005,CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCC(C)C,387.21367,[M+FA]-,20.0,test,CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCC(C)C +527006,CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCC(C)C,343.22275,[M+H]+,20.0,test,CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCC(C)C +527007,CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCC(C)C,343.22275,[M+H]+,20.0,test,CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCC(C)C +527008,CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCC(C)C,343.22275,[M+H]+,60.0,test,CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCC(C)C +527009,CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCC(C)C,343.22275,[M+H]+,30.0,test,CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCC(C)C +527010,CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCC(C)C,343.22275,[M+H]+,20.0,test,CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCC(C)C +527011,CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCC(C)C,343.22275,[M+H]+,60.0,test,CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCC(C)C +527012,CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCC(C)C,343.22275,[M+H]+,30.0,test,CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCC(C)C +527013,CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCC(C)C,343.22275,[M+H]+,20.0,test,CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCC(C)C +527014,CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCC(C)C,365.20469,[M+Na]+,20.0,test,CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCC(C)C +527015,CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCC(C)C,365.20469,[M+Na]+,20.0,test,CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCC(C)C +527016,CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCC(C)C,365.20469,[M+Na]+,30.0,test,CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCC(C)C +527017,CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCC(C)C,365.20469,[M+Na]+,20.0,test,CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCC(C)C +527018,CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCC(C)C,365.20469,[M+Na]+,30.0,test,CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCC(C)C +527019,CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCC(C)C,365.20469,[M+Na]+,20.0,test,CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCC(C)C +527020,CC(C)N1CCC(C(=O)NCC(C)(O)CN2CCOCC2)CC1,372.25039,[M+FA]-,20.0,test,CC(C)N1CCC(C(=O)NCC(C)(O)CN2CCOCC2)CC1 +527021,CC(C)N1CCC(C(=O)NCC(C)(O)CN2CCOCC2)CC1,372.25039,[M+FA]-,15.0,test,CC(C)N1CCC(C(=O)NCC(C)(O)CN2CCOCC2)CC1 +527022,CC(C)N1CCC(C(=O)NCC(C)(O)CN2CCOCC2)CC1,372.25039,[M+FA]-,20.0,test,CC(C)N1CCC(C(=O)NCC(C)(O)CN2CCOCC2)CC1 +527023,CC(C)N1CCC(C(=O)NCC(C)(O)CN2CCOCC2)CC1,328.25947,[M+H]+,20.0,test,CC(C)N1CCC(C(=O)NCC(C)(O)CN2CCOCC2)CC1 +527024,CC(C)N1CCC(C(=O)NCC(C)(O)CN2CCOCC2)CC1,328.25947,[M+H]+,20.0,test,CC(C)N1CCC(C(=O)NCC(C)(O)CN2CCOCC2)CC1 +527025,CC(C)N1CCC(C(=O)NCC(C)(O)CN2CCOCC2)CC1,328.25947,[M+H]+,60.0,test,CC(C)N1CCC(C(=O)NCC(C)(O)CN2CCOCC2)CC1 +527026,CC(C)N1CCC(C(=O)NCC(C)(O)CN2CCOCC2)CC1,328.25947,[M+H]+,30.0,test,CC(C)N1CCC(C(=O)NCC(C)(O)CN2CCOCC2)CC1 +527027,CC(C)N1CCC(C(=O)NCC(C)(O)CN2CCOCC2)CC1,328.25947,[M+H]+,20.0,test,CC(C)N1CCC(C(=O)NCC(C)(O)CN2CCOCC2)CC1 +527028,CC(C)N1CCC(C(=O)NCC(C)(O)CN2CCOCC2)CC1,328.25947,[M+H]+,60.0,test,CC(C)N1CCC(C(=O)NCC(C)(O)CN2CCOCC2)CC1 +527029,CC(C)N1CCC(C(=O)NCC(C)(O)CN2CCOCC2)CC1,328.25947,[M+H]+,30.0,test,CC(C)N1CCC(C(=O)NCC(C)(O)CN2CCOCC2)CC1 +527030,CC(C)N1CCC(C(=O)NCC(C)(O)CN2CCOCC2)CC1,328.25947,[M+H]+,20.0,test,CC(C)N1CCC(C(=O)NCC(C)(O)CN2CCOCC2)CC1 +527031,N#Cc1ccc(C(=O)Nc2cnc(-c3cccc(Cl)c3)nc2)cc1,333.05486,[M-H]-,20.0,test,N#Cc1ccc(C(=O)Nc2cnc(-c3cccc(Cl)c3)nc2)cc1 +527032,N#Cc1ccc(C(=O)Nc2cnc(-c3cccc(Cl)c3)nc2)cc1,333.05486,[M-H]-,20.0,test,N#Cc1ccc(C(=O)Nc2cnc(-c3cccc(Cl)c3)nc2)cc1 +527033,N#Cc1ccc(C(=O)Nc2cnc(-c3cccc(Cl)c3)nc2)cc1,333.05486,[M-H]-,45.0,test,N#Cc1ccc(C(=O)Nc2cnc(-c3cccc(Cl)c3)nc2)cc1 +527034,N#Cc1ccc(C(=O)Nc2cnc(-c3cccc(Cl)c3)nc2)cc1,333.05486,[M-H]-,60.0,test,N#Cc1ccc(C(=O)Nc2cnc(-c3cccc(Cl)c3)nc2)cc1 +527035,N#Cc1ccc(C(=O)Nc2cnc(-c3cccc(Cl)c3)nc2)cc1,333.05486,[M-H]-,20.0,test,N#Cc1ccc(C(=O)Nc2cnc(-c3cccc(Cl)c3)nc2)cc1 +527036,N#Cc1ccc(C(=O)Nc2cnc(-c3cccc(Cl)c3)nc2)cc1,333.05486,[M-H]-,20.0,test,N#Cc1ccc(C(=O)Nc2cnc(-c3cccc(Cl)c3)nc2)cc1 +527037,N#Cc1ccc(C(=O)Nc2cnc(-c3cccc(Cl)c3)nc2)cc1,333.05486,[M-H]-,60.0,test,N#Cc1ccc(C(=O)Nc2cnc(-c3cccc(Cl)c3)nc2)cc1 +527038,N#Cc1ccc(C(=O)Nc2cnc(-c3cccc(Cl)c3)nc2)cc1,369.03154,[M+Cl]-,20.0,test,N#Cc1ccc(C(=O)Nc2cnc(-c3cccc(Cl)c3)nc2)cc1 +527039,N#Cc1ccc(C(=O)Nc2cnc(-c3cccc(Cl)c3)nc2)cc1,369.03154,[M+Cl]-,20.0,test,N#Cc1ccc(C(=O)Nc2cnc(-c3cccc(Cl)c3)nc2)cc1 +527040,N#Cc1ccc(C(=O)Nc2cnc(-c3cccc(Cl)c3)nc2)cc1,369.03154,[M+Cl]-,60.0,test,N#Cc1ccc(C(=O)Nc2cnc(-c3cccc(Cl)c3)nc2)cc1 +527041,N#Cc1ccc(C(=O)Nc2cnc(-c3cccc(Cl)c3)nc2)cc1,335.06941,[M+H]+,20.0,test,N#Cc1ccc(C(=O)Nc2cnc(-c3cccc(Cl)c3)nc2)cc1 +527042,N#Cc1ccc(C(=O)Nc2cnc(-c3cccc(Cl)c3)nc2)cc1,335.06941,[M+H]+,20.0,test,N#Cc1ccc(C(=O)Nc2cnc(-c3cccc(Cl)c3)nc2)cc1 +527043,N#Cc1ccc(C(=O)Nc2cnc(-c3cccc(Cl)c3)nc2)cc1,335.06941,[M+H]+,60.0,test,N#Cc1ccc(C(=O)Nc2cnc(-c3cccc(Cl)c3)nc2)cc1 +527044,N#Cc1ccc(C(=O)Nc2cnc(-c3cccc(Cl)c3)nc2)cc1,335.06941,[M+H]+,20.0,test,N#Cc1ccc(C(=O)Nc2cnc(-c3cccc(Cl)c3)nc2)cc1 +527045,N#Cc1ccc(C(=O)Nc2cnc(-c3cccc(Cl)c3)nc2)cc1,335.06941,[M+H]+,60.0,test,N#Cc1ccc(C(=O)Nc2cnc(-c3cccc(Cl)c3)nc2)cc1 +527046,O=C(/C=C/c1nc2cc(C(F)(F)F)ccc2cc1)c1ccncc1,329.08962,[M+H]+,20.0,test,O=C(/C=C/c1ccc2ccc(C(F)(F)F)cc2n1)c1ccncc1 +527047,O=C(/C=C/c1nc2cc(C(F)(F)F)ccc2cc1)c1ccncc1,329.08962,[M+H]+,20.0,test,O=C(/C=C/c1ccc2ccc(C(F)(F)F)cc2n1)c1ccncc1 +527048,O=C(/C=C/c1nc2cc(C(F)(F)F)ccc2cc1)c1ccncc1,329.08962,[M+H]+,60.0,test,O=C(/C=C/c1ccc2ccc(C(F)(F)F)cc2n1)c1ccncc1 +527049,O=C(/C=C/c1nc2cc(C(F)(F)F)ccc2cc1)c1ccncc1,329.08962,[M+H]+,20.0,test,O=C(/C=C/c1ccc2ccc(C(F)(F)F)cc2n1)c1ccncc1 +527050,O=C(/C=C/c1nc2cc(C(F)(F)F)ccc2cc1)c1ccncc1,329.08962,[M+H]+,45.0,test,O=C(/C=C/c1ccc2ccc(C(F)(F)F)cc2n1)c1ccncc1 +527051,O=C(/C=C/c1nc2cc(C(F)(F)F)ccc2cc1)c1ccncc1,329.08962,[M+H]+,60.0,test,O=C(/C=C/c1ccc2ccc(C(F)(F)F)cc2n1)c1ccncc1 +527052,O=C(/C=C/c1nc2cc(C(F)(F)F)ccc2cc1)c1ccncc1,329.08962,[M+H]+,20.0,test,O=C(/C=C/c1ccc2ccc(C(F)(F)F)cc2n1)c1ccncc1 +527053,O=C(O)/C(Cc1ccccc1[N+](=O)[O-])=N\Nc1nc(-c2cc(Cl)c(Cl)cc2)cs1,448.98836,[M-H]-,20.0,test,O=C(O)/C(Cc1ccccc1[N+](=O)[O-])=N\Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 +527054,O=C(O)/C(Cc1ccccc1[N+](=O)[O-])=N\Nc1nc(-c2cc(Cl)c(Cl)cc2)cs1,448.98836,[M-H]-,20.0,test,O=C(O)/C(Cc1ccccc1[N+](=O)[O-])=N\Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 +527055,O=C(O)/C(Cc1ccccc1[N+](=O)[O-])=N\Nc1nc(-c2cc(Cl)c(Cl)cc2)cs1,448.98836,[M-H]-,60.0,test,O=C(O)/C(Cc1ccccc1[N+](=O)[O-])=N\Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 +527056,O=C(O)/C(Cc1ccccc1[N+](=O)[O-])=N\Nc1nc(-c2cc(Cl)c(Cl)cc2)cs1,448.98836,[M-H]-,20.0,test,O=C(O)/C(Cc1ccccc1[N+](=O)[O-])=N\Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 +527057,O=C(O)/C(Cc1ccccc1[N+](=O)[O-])=N\Nc1nc(-c2cc(Cl)c(Cl)cc2)cs1,448.98836,[M-H]-,45.0,test,O=C(O)/C(Cc1ccccc1[N+](=O)[O-])=N\Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 +527058,O=C(O)/C(Cc1ccccc1[N+](=O)[O-])=N\Nc1nc(-c2cc(Cl)c(Cl)cc2)cs1,448.98836,[M-H]-,20.0,test,O=C(O)/C(Cc1ccccc1[N+](=O)[O-])=N\Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 +527059,O=C(O)/C(Cc1ccccc1[N+](=O)[O-])=N\Nc1nc(-c2cc(Cl)c(Cl)cc2)cs1,448.98836,[M-H]-,20.0,test,O=C(O)/C(Cc1ccccc1[N+](=O)[O-])=N\Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 +527060,O=C(O)/C(Cc1ccccc1[N+](=O)[O-])=N\Nc1nc(-c2cc(Cl)c(Cl)cc2)cs1,448.98836,[M-H]-,60.0,test,O=C(O)/C(Cc1ccccc1[N+](=O)[O-])=N\Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 +527061,O=C(O)/C(Cc1ccccc1[N+](=O)[O-])=N\Nc1nc(-c2cc(Cl)c(Cl)cc2)cs1,448.98836,[M-H]-,20.0,test,O=C(O)/C(Cc1ccccc1[N+](=O)[O-])=N\Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 +527062,O=C(O)/C(Cc1ccccc1[N+](=O)[O-])=N\Nc1nc(-c2cc(Cl)c(Cl)cc2)cs1,448.98836,[M-H]-,45.0,test,O=C(O)/C(Cc1ccccc1[N+](=O)[O-])=N\Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 +527063,O=C(O)/C(Cc1ccccc1[N+](=O)[O-])=N/Nc1nc(-c2cc(Cl)c(Cl)cc2)cs1,448.98836,[M-H]-,20.0,test,O=C(O)/C(Cc1ccccc1[N+](=O)[O-])=N/Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 +527064,O=C(O)/C(Cc1ccccc1[N+](=O)[O-])=N/Nc1nc(-c2cc(Cl)c(Cl)cc2)cs1,448.98836,[M-H]-,20.0,test,O=C(O)/C(Cc1ccccc1[N+](=O)[O-])=N/Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 +527065,O=C(O)/C(Cc1ccccc1[N+](=O)[O-])=N/Nc1nc(-c2cc(Cl)c(Cl)cc2)cs1,448.98836,[M-H]-,60.0,test,O=C(O)/C(Cc1ccccc1[N+](=O)[O-])=N/Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 +527066,O=C(O)/C(Cc1ccccc1[N+](=O)[O-])=N/Nc1nc(-c2cc(Cl)c(Cl)cc2)cs1,448.98836,[M-H]-,15.0,test,O=C(O)/C(Cc1ccccc1[N+](=O)[O-])=N/Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 +527067,O=C(O)/C(Cc1ccccc1[N+](=O)[O-])=N/Nc1nc(-c2cc(Cl)c(Cl)cc2)cs1,448.98836,[M-H]-,20.0,test,O=C(O)/C(Cc1ccccc1[N+](=O)[O-])=N/Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 +527068,O=C(O)/C(Cc1ccccc1[N+](=O)[O-])=N/Nc1nc(-c2cc(Cl)c(Cl)cc2)cs1,448.98836,[M-H]-,60.0,test,O=C(O)/C(Cc1ccccc1[N+](=O)[O-])=N/Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 +527069,O=C(O)/C(Cc1ccccc1[N+](=O)[O-])=N/Nc1nc(-c2cc(Cl)c(Cl)cc2)cs1,448.98836,[M-H]-,15.0,test,O=C(O)/C(Cc1ccccc1[N+](=O)[O-])=N/Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 +527070,O=C(O)/C(Cc1ccccc1[N+](=O)[O-])=N/Nc1nc(-c2cc(Cl)c(Cl)cc2)cs1,448.98836,[M-H]-,20.0,test,O=C(O)/C(Cc1ccccc1[N+](=O)[O-])=N/Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 +527071,O=C(O)/C(Cc1ccccc1[N+](=O)[O-])=N\Nc1nc(-c2cc(Cl)c(Cl)cc2)cs1,451.00291,[M+H]+,20.0,test,O=C(O)/C(Cc1ccccc1[N+](=O)[O-])=N\Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 +527072,O=C(O)/C(Cc1ccccc1[N+](=O)[O-])=N\Nc1nc(-c2cc(Cl)c(Cl)cc2)cs1,451.00291,[M+H]+,20.0,test,O=C(O)/C(Cc1ccccc1[N+](=O)[O-])=N\Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 +527073,O=C(O)/C(Cc1ccccc1[N+](=O)[O-])=N\Nc1nc(-c2cc(Cl)c(Cl)cc2)cs1,451.00291,[M+H]+,60.0,test,O=C(O)/C(Cc1ccccc1[N+](=O)[O-])=N\Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 +527074,O=C(O)/C(Cc1ccccc1[N+](=O)[O-])=N\Nc1nc(-c2cc(Cl)c(Cl)cc2)cs1,451.00291,[M+H]+,30.0,test,O=C(O)/C(Cc1ccccc1[N+](=O)[O-])=N\Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 +527075,O=C(O)/C(Cc1ccccc1[N+](=O)[O-])=N\Nc1nc(-c2cc(Cl)c(Cl)cc2)cs1,451.00291,[M+H]+,20.0,test,O=C(O)/C(Cc1ccccc1[N+](=O)[O-])=N\Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 +527076,O=C(O)/C(Cc1ccccc1[N+](=O)[O-])=N\Nc1nc(-c2cc(Cl)c(Cl)cc2)cs1,451.00291,[M+H]+,20.0,test,O=C(O)/C(Cc1ccccc1[N+](=O)[O-])=N\Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 +527077,O=C(O)/C(Cc1ccccc1[N+](=O)[O-])=N\Nc1nc(-c2cc(Cl)c(Cl)cc2)cs1,451.00291,[M+H]+,20.0,test,O=C(O)/C(Cc1ccccc1[N+](=O)[O-])=N\Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 +527078,O=C(O)/C(Cc1ccccc1[N+](=O)[O-])=N\Nc1nc(-c2cc(Cl)c(Cl)cc2)cs1,451.00291,[M+H]+,60.0,test,O=C(O)/C(Cc1ccccc1[N+](=O)[O-])=N\Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 +527079,O=C(O)/C(Cc1ccccc1[N+](=O)[O-])=N\Nc1nc(-c2cc(Cl)c(Cl)cc2)cs1,451.00291,[M+H]+,30.0,test,O=C(O)/C(Cc1ccccc1[N+](=O)[O-])=N\Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 +527080,O=C(O)/C(Cc1ccccc1[N+](=O)[O-])=N\Nc1nc(-c2cc(Cl)c(Cl)cc2)cs1,451.00291,[M+H]+,20.0,test,O=C(O)/C(Cc1ccccc1[N+](=O)[O-])=N\Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 +527081,O=C(O)/C(Cc1ccccc1[N+](=O)[O-])=N\Nc1nc(-c2cc(Cl)c(Cl)cc2)cs1,451.00291,[M+H]+,20.0,test,O=C(O)/C(Cc1ccccc1[N+](=O)[O-])=N\Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 +527082,O=C(O)/C(Cc1ccccc1[N+](=O)[O-])=N\Nc1nc(-c2cc(Cl)c(Cl)cc2)cs1,451.00291,[M+H]+,20.0,test,O=C(O)/C(Cc1ccccc1[N+](=O)[O-])=N\Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 +527083,O=C(O)/C(Cc1ccccc1[N+](=O)[O-])=N\Nc1nc(-c2cc(Cl)c(Cl)cc2)cs1,451.00291,[M+H]+,60.0,test,O=C(O)/C(Cc1ccccc1[N+](=O)[O-])=N\Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 +527084,O=C(O)/C(Cc1ccccc1[N+](=O)[O-])=N\Nc1nc(-c2cc(Cl)c(Cl)cc2)cs1,451.00291,[M+H]+,30.0,test,O=C(O)/C(Cc1ccccc1[N+](=O)[O-])=N\Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 +527085,O=C(O)/C(Cc1ccccc1[N+](=O)[O-])=N\Nc1nc(-c2cc(Cl)c(Cl)cc2)cs1,451.00291,[M+H]+,20.0,test,O=C(O)/C(Cc1ccccc1[N+](=O)[O-])=N\Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 +527086,O=C(O)/C(Cc1ccccc1[N+](=O)[O-])=N/Nc1nc(-c2cc(Cl)c(Cl)cc2)cs1,451.00291,[M+H]+,20.0,test,O=C(O)/C(Cc1ccccc1[N+](=O)[O-])=N/Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 +527087,O=C(O)/C(Cc1ccccc1[N+](=O)[O-])=N/Nc1nc(-c2cc(Cl)c(Cl)cc2)cs1,451.00291,[M+H]+,20.0,test,O=C(O)/C(Cc1ccccc1[N+](=O)[O-])=N/Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 +527088,O=C(O)/C(Cc1ccccc1[N+](=O)[O-])=N/Nc1nc(-c2cc(Cl)c(Cl)cc2)cs1,451.00291,[M+H]+,60.0,test,O=C(O)/C(Cc1ccccc1[N+](=O)[O-])=N/Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 +527089,O=C(O)/C(Cc1ccccc1[N+](=O)[O-])=N/Nc1nc(-c2cc(Cl)c(Cl)cc2)cs1,451.00291,[M+H]+,30.0,test,O=C(O)/C(Cc1ccccc1[N+](=O)[O-])=N/Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 +527090,O=C(O)/C(Cc1ccccc1[N+](=O)[O-])=N/Nc1nc(-c2cc(Cl)c(Cl)cc2)cs1,451.00291,[M+H]+,20.0,test,O=C(O)/C(Cc1ccccc1[N+](=O)[O-])=N/Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 +527091,COc1c(Cl)cc2nc(NC(=S)NC(=O)c3cc4ccccc4o3)sc2c1,415.99358,[M-H]-,20.0,test,COc1cc2sc(NC(=S)NC(=O)c3cc4ccccc4o3)nc2cc1Cl +527092,COc1c(Cl)cc2nc(NC(=S)NC(=O)c3cc4ccccc4o3)sc2c1,415.99358,[M-H]-,20.0,test,COc1cc2sc(NC(=S)NC(=O)c3cc4ccccc4o3)nc2cc1Cl +527093,COc1c(Cl)cc2nc(NC(=S)NC(=O)c3cc4ccccc4o3)sc2c1,415.99358,[M-H]-,60.0,test,COc1cc2sc(NC(=S)NC(=O)c3cc4ccccc4o3)nc2cc1Cl +527094,COc1c(Cl)cc2nc(NC(=S)NC(=O)c3cc4ccccc4o3)sc2c1,415.99358,[M-H]-,15.0,test,COc1cc2sc(NC(=S)NC(=O)c3cc4ccccc4o3)nc2cc1Cl +527095,COc1c(Cl)cc2nc(NC(=S)NC(=O)c3cc4ccccc4o3)sc2c1,415.99358,[M-H]-,20.0,test,COc1cc2sc(NC(=S)NC(=O)c3cc4ccccc4o3)nc2cc1Cl +527096,COc1c(Cl)cc2nc(NC(=S)NC(=O)c3cc4ccccc4o3)sc2c1,415.99358,[M-H]-,60.0,test,COc1cc2sc(NC(=S)NC(=O)c3cc4ccccc4o3)nc2cc1Cl +527097,COc1c(Cl)cc2nc(NC(=S)NC(=O)c3cc4ccccc4o3)sc2c1,415.99358,[M-H]-,15.0,test,COc1cc2sc(NC(=S)NC(=O)c3cc4ccccc4o3)nc2cc1Cl +527098,COc1c(Cl)cc2nc(NC(=S)NC(=O)c3cc4ccccc4o3)sc2c1,415.99358,[M-H]-,20.0,test,COc1cc2sc(NC(=S)NC(=O)c3cc4ccccc4o3)nc2cc1Cl +527099,COc1c(Cl)cc2nc(NC(=S)NC(=O)c3cc4ccccc4o3)sc2c1,418.00814,[M+H]+,20.0,test,COc1cc2sc(NC(=S)NC(=O)c3cc4ccccc4o3)nc2cc1Cl +527100,COc1c(Cl)cc2nc(NC(=S)NC(=O)c3cc4ccccc4o3)sc2c1,418.00814,[M+H]+,20.0,test,COc1cc2sc(NC(=S)NC(=O)c3cc4ccccc4o3)nc2cc1Cl +527101,COc1c(Cl)cc2nc(NC(=S)NC(=O)c3cc4ccccc4o3)sc2c1,418.00814,[M+H]+,60.0,test,COc1cc2sc(NC(=S)NC(=O)c3cc4ccccc4o3)nc2cc1Cl +527102,COc1c(Cl)cc2nc(NC(=S)NC(=O)c3cc4ccccc4o3)sc2c1,418.00814,[M+H]+,30.0,test,COc1cc2sc(NC(=S)NC(=O)c3cc4ccccc4o3)nc2cc1Cl +527103,COc1c(Cl)cc2nc(NC(=S)NC(=O)c3cc4ccccc4o3)sc2c1,418.00814,[M+H]+,20.0,test,COc1cc2sc(NC(=S)NC(=O)c3cc4ccccc4o3)nc2cc1Cl +527104,O=C(Nc1ccccc1-c1nc2ccccc2s1)c1ccco1,321.06923,[M+H]+,20.0,test,O=C(Nc1ccccc1-c1nc2ccccc2s1)c1ccco1 +527105,O=C(Nc1ccccc1-c1nc2ccccc2s1)c1ccco1,321.06923,[M+H]+,20.0,test,O=C(Nc1ccccc1-c1nc2ccccc2s1)c1ccco1 +527106,O=C(Nc1ccccc1-c1nc2ccccc2s1)c1ccco1,321.06923,[M+H]+,60.0,test,O=C(Nc1ccccc1-c1nc2ccccc2s1)c1ccco1 +527107,O=C(Nc1ccccc1-c1nc2ccccc2s1)c1ccco1,321.06923,[M+H]+,30.0,test,O=C(Nc1ccccc1-c1nc2ccccc2s1)c1ccco1 +527108,O=C(Nc1ccccc1-c1nc2ccccc2s1)c1ccco1,321.06923,[M+H]+,20.0,test,O=C(Nc1ccccc1-c1nc2ccccc2s1)c1ccco1 +527109,O=C(Nc1ccccc1-c1nc2ccccc2s1)c1ccco1,321.06923,[M+H]+,60.0,test,O=C(Nc1ccccc1-c1nc2ccccc2s1)c1ccco1 +527110,O=C(Nc1ccccc1-c1nc2ccccc2s1)c1ccco1,321.06923,[M+H]+,30.0,test,O=C(Nc1ccccc1-c1nc2ccccc2s1)c1ccco1 +527111,O=C(Nc1ccccc1-c1nc2ccccc2s1)c1ccco1,321.06923,[M+H]+,20.0,test,O=C(Nc1ccccc1-c1nc2ccccc2s1)c1ccco1 +527112,COc1c(-c2ccccc2)oc2c(ccc3occc32)c1=O,293.08083,[M+H]+,20.0,test,COc1c(-c2ccccc2)oc2c(ccc3occc32)c1=O +527113,COc1c(-c2ccccc2)oc2c(ccc3occc32)c1=O,293.08083,[M+H]+,20.0,test,COc1c(-c2ccccc2)oc2c(ccc3occc32)c1=O +527114,COc1c(-c2ccccc2)oc2c(ccc3occc32)c1=O,293.08083,[M+H]+,45.0,test,COc1c(-c2ccccc2)oc2c(ccc3occc32)c1=O +527115,COc1c(-c2ccccc2)oc2c(ccc3occc32)c1=O,293.08083,[M+H]+,60.0,test,COc1c(-c2ccccc2)oc2c(ccc3occc32)c1=O +527116,COc1c(-c2ccccc2)oc2c(ccc3occc32)c1=O,293.08083,[M+H]+,20.0,test,COc1c(-c2ccccc2)oc2c(ccc3occc32)c1=O +527117,COc1c(-c2ccccc2)oc2c(ccc3occc32)c1=O,293.08083,[M+H]+,20.0,test,COc1c(-c2ccccc2)oc2c(ccc3occc32)c1=O +527118,COc1c(-c2ccccc2)oc2c(ccc3occc32)c1=O,293.08083,[M+H]+,60.0,test,COc1c(-c2ccccc2)oc2c(ccc3occc32)c1=O +527119,COc1c(-c2ccccc2)oc2c(ccc3occc32)c1=O,293.08083,[M+H]+,45.0,test,COc1c(-c2ccccc2)oc2c(ccc3occc32)c1=O +527120,COc1c(-c2ccccc2)oc2c(ccc3occc32)c1=O,315.06278,[M+Na]+,20.0,test,COc1c(-c2ccccc2)oc2c(ccc3occc32)c1=O +527121,COc1c(-c2ccccc2)oc2c(ccc3occc32)c1=O,315.06278,[M+Na]+,20.0,test,COc1c(-c2ccccc2)oc2c(ccc3occc32)c1=O +527122,COc1c2c(=O)c3c(O)cccc3oc2cc2c1[C@]1(O)C=CO[C@@H]1O2,339.05103,[M-H]-,60.0,test,COc1c2c(cc3oc4cccc(O)c4c(=O)c13)O[C@H]1OC=C[C@@]21O +527123,COc1c2c(=O)c3c(O)cccc3oc2cc2c1[C@]1(O)C=CO[C@@H]1O2,339.05103,[M-H]-,60.0,test,COc1c2c(cc3oc4cccc(O)c4c(=O)c13)O[C@H]1OC=C[C@@]21O +527124,COc1c2c(=O)c3c(O)cccc3oc2cc2c1[C@]1(O)C=CO[C@@H]1O2,339.05103,[M-H]-,20.0,test,COc1c2c(cc3oc4cccc(O)c4c(=O)c13)O[C@H]1OC=C[C@@]21O +527125,COc1c2c(=O)c3c(O)cccc3oc2cc2c1[C@]1(O)C=CO[C@@H]1O2,339.05103,[M-H]-,60.0,test,COc1c2c(cc3oc4cccc(O)c4c(=O)c13)O[C@H]1OC=C[C@@]21O +527126,COc1c2c(=O)c3c(O)cccc3oc2cc2c1[C@]1(O)C=CO[C@@H]1O2,339.05103,[M-H]-,60.0,test,COc1c2c(cc3oc4cccc(O)c4c(=O)c13)O[C@H]1OC=C[C@@]21O +527127,COc1c2c(=O)c3c(O)cccc3oc2cc2c1[C@]1(O)C=CO[C@@H]1O2,385.05651,[M+FA]-,30.0,test,COc1c2c(cc3oc4cccc(O)c4c(=O)c13)O[C@H]1OC=C[C@@]21O +527128,COc1c2c(=O)c3c(O)cccc3oc2cc2c1[C@]1(O)C=CO[C@@H]1O2,385.05651,[M+FA]-,30.0,test,COc1c2c(cc3oc4cccc(O)c4c(=O)c13)O[C@H]1OC=C[C@@]21O +527129,COc1c2c(=O)c3c(O)cccc3oc2cc2c1[C@]1(O)C=CO[C@@H]1O2,385.05651,[M+FA]-,60.0,test,COc1c2c(cc3oc4cccc(O)c4c(=O)c13)O[C@H]1OC=C[C@@]21O +527130,COc1c2c(=O)c3c(O)cccc3oc2cc2c1[C@]1(O)C=CO[C@@H]1O2,385.05651,[M+FA]-,20.0,test,COc1c2c(cc3oc4cccc(O)c4c(=O)c13)O[C@H]1OC=C[C@@]21O +527131,COc1c2c(=O)c3c(O)cccc3oc2cc2c1[C@]1(O)C=CO[C@@H]1O2,385.05651,[M+FA]-,30.0,test,COc1c2c(cc3oc4cccc(O)c4c(=O)c13)O[C@H]1OC=C[C@@]21O +527132,COc1c2c(=O)c3c(O)cccc3oc2cc2c1[C@]1(O)C=CO[C@@H]1O2,341.06558,[M+H]+,20.0,test,COc1c2c(cc3oc4cccc(O)c4c(=O)c13)O[C@H]1OC=C[C@@]21O +527133,COc1c2c(=O)c3c(O)cccc3oc2cc2c1[C@]1(O)C=CO[C@@H]1O2,341.06558,[M+H]+,20.0,test,COc1c2c(cc3oc4cccc(O)c4c(=O)c13)O[C@H]1OC=C[C@@]21O +527134,COc1c2c(=O)c3c(O)cccc3oc2cc2c1[C@]1(O)C=CO[C@@H]1O2,341.06558,[M+H]+,60.0,test,COc1c2c(cc3oc4cccc(O)c4c(=O)c13)O[C@H]1OC=C[C@@]21O +527135,COc1c2c(=O)c3c(O)cccc3oc2cc2c1[C@]1(O)C=CO[C@@H]1O2,341.06558,[M+H]+,30.0,test,COc1c2c(cc3oc4cccc(O)c4c(=O)c13)O[C@H]1OC=C[C@@]21O +527136,COc1c2c(=O)c3c(O)cccc3oc2cc2c1[C@]1(O)C=CO[C@@H]1O2,341.06558,[M+H]+,20.0,test,COc1c2c(cc3oc4cccc(O)c4c(=O)c13)O[C@H]1OC=C[C@@]21O +527137,COC(=O)C1=C(C)NC(c2c(F)cc(F)cn2)=NC1c1c(Cl)cc(F)cc1,394.05756,[M-H]-,20.0,test,COC(=O)C1=C(C)NC(c2ncc(F)cc2F)=NC1c1ccc(F)cc1Cl +527138,COC(=O)C1=C(C)NC(c2c(F)cc(F)cn2)=NC1c1c(Cl)cc(F)cc1,394.05756,[M-H]-,20.0,test,COC(=O)C1=C(C)NC(c2ncc(F)cc2F)=NC1c1ccc(F)cc1Cl +527139,COC(=O)C1=C(C)NC(c2c(F)cc(F)cn2)=NC1c1c(Cl)cc(F)cc1,394.05756,[M-H]-,30.0,test,COC(=O)C1=C(C)NC(c2ncc(F)cc2F)=NC1c1ccc(F)cc1Cl +527140,COC(=O)C1=C(C)NC(c2c(F)cc(F)cn2)=NC1c1c(Cl)cc(F)cc1,394.05756,[M-H]-,20.0,test,COC(=O)C1=C(C)NC(c2ncc(F)cc2F)=NC1c1ccc(F)cc1Cl +527141,COC(=O)C1=C(C)NC(c2c(F)cc(F)cn2)=NC1c1c(Cl)cc(F)cc1,396.07211,[M+H]+,20.0,test,COC(=O)C1=C(C)NC(c2ncc(F)cc2F)=NC1c1ccc(F)cc1Cl +527142,COC(=O)C1=C(C)NC(c2c(F)cc(F)cn2)=NC1c1c(Cl)cc(F)cc1,396.07211,[M+H]+,20.0,test,COC(=O)C1=C(C)NC(c2ncc(F)cc2F)=NC1c1ccc(F)cc1Cl +527143,COC(=O)C1=C(C)NC(c2c(F)cc(F)cn2)=NC1c1c(Cl)cc(F)cc1,396.07211,[M+H]+,60.0,test,COC(=O)C1=C(C)NC(c2ncc(F)cc2F)=NC1c1ccc(F)cc1Cl +527144,COC(=O)C1=C(C)NC(c2c(F)cc(F)cn2)=NC1c1c(Cl)cc(F)cc1,396.07211,[M+H]+,20.0,test,COC(=O)C1=C(C)NC(c2ncc(F)cc2F)=NC1c1ccc(F)cc1Cl +527145,COC(=O)C1=C(C)NC(c2c(F)cc(F)cn2)=NC1c1c(Cl)cc(F)cc1,396.07211,[M+H]+,45.0,test,COC(=O)C1=C(C)NC(c2ncc(F)cc2F)=NC1c1ccc(F)cc1Cl +527146,COC(=O)C1=C(C)NC(c2c(F)cc(F)cn2)=NC1c1c(Cl)cc(F)cc1,396.07211,[M+H]+,60.0,test,COC(=O)C1=C(C)NC(c2ncc(F)cc2F)=NC1c1ccc(F)cc1Cl +527147,COC(=O)C1=C(C)NC(c2c(F)cc(F)cn2)=NC1c1c(Cl)cc(F)cc1,396.07211,[M+H]+,20.0,test,COC(=O)C1=C(C)NC(c2ncc(F)cc2F)=NC1c1ccc(F)cc1Cl +527148,COC(=O)C1=C(C)NC(c2c(F)cc(F)cn2)=NC1c1c(Cl)cc(F)cc1,396.07211,[M+H]+,45.0,test,COC(=O)C1=C(C)NC(c2ncc(F)cc2F)=NC1c1ccc(F)cc1Cl +527149,O=C(NC(=S)Nc1ccccc1F)c1ccc2ccccc2c1,325.08054,[M+H]+,20.0,test,O=C(NC(=S)Nc1ccccc1F)c1ccc2ccccc2c1 +527150,O=C(NC(=S)Nc1ccccc1F)c1ccc2ccccc2c1,325.08054,[M+H]+,20.0,test,O=C(NC(=S)Nc1ccccc1F)c1ccc2ccccc2c1 +527151,O=C(NC(=S)Nc1ccccc1F)c1ccc2ccccc2c1,325.08054,[M+H]+,60.0,test,O=C(NC(=S)Nc1ccccc1F)c1ccc2ccccc2c1 +527152,O=C(NC(=S)Nc1ccccc1F)c1ccc2ccccc2c1,325.08054,[M+H]+,15.0,test,O=C(NC(=S)Nc1ccccc1F)c1ccc2ccccc2c1 +527153,O=C(NC(=S)Nc1ccccc1F)c1ccc2ccccc2c1,325.08054,[M+H]+,20.0,test,O=C(NC(=S)Nc1ccccc1F)c1ccc2ccccc2c1 +527154,O=C1CSC(c2ccc3ccccc3n2)N1c1ccc(F)cc1,325.08054,[M+H]+,20.0,test,O=C1CSC(c2ccc3ccccc3n2)N1c1ccc(F)cc1 +527155,O=C1CSC(c2ccc3ccccc3n2)N1c1ccc(F)cc1,325.08054,[M+H]+,20.0,test,O=C1CSC(c2ccc3ccccc3n2)N1c1ccc(F)cc1 +527156,O=C1CSC(c2ccc3ccccc3n2)N1c1ccc(F)cc1,325.08054,[M+H]+,60.0,test,O=C1CSC(c2ccc3ccccc3n2)N1c1ccc(F)cc1 +527157,O=C1CSC(c2ccc3ccccc3n2)N1c1ccc(F)cc1,325.08054,[M+H]+,30.0,test,O=C1CSC(c2ccc3ccccc3n2)N1c1ccc(F)cc1 +527158,O=C1CSC(c2ccc3ccccc3n2)N1c1ccc(F)cc1,325.08054,[M+H]+,20.0,test,O=C1CSC(c2ccc3ccccc3n2)N1c1ccc(F)cc1 +527159,O=C1CSC(c2ccc3ccccc3n2)N1c1ccc(F)cc1,325.08054,[M+H]+,60.0,test,O=C1CSC(c2ccc3ccccc3n2)N1c1ccc(F)cc1 +527160,O=C1CSC(c2ccc3ccccc3n2)N1c1ccc(F)cc1,325.08054,[M+H]+,30.0,test,O=C1CSC(c2ccc3ccccc3n2)N1c1ccc(F)cc1 +527161,O=C1CSC(c2ccc3ccccc3n2)N1c1ccc(F)cc1,325.08054,[M+H]+,20.0,test,O=C1CSC(c2ccc3ccccc3n2)N1c1ccc(F)cc1 +527162,N#CCSc1nccc2c(OCc3ccc(F)cc3)cccc12,325.08054,[M+H]+,20.0,test,N#CCSc1nccc2c(OCc3ccc(F)cc3)cccc12 +527163,N#CCSc1nccc2c(OCc3ccc(F)cc3)cccc12,325.08054,[M+H]+,20.0,test,N#CCSc1nccc2c(OCc3ccc(F)cc3)cccc12 +527164,N#CCSc1nccc2c(OCc3ccc(F)cc3)cccc12,325.08054,[M+H]+,30.0,test,N#CCSc1nccc2c(OCc3ccc(F)cc3)cccc12 +527165,N#CCSc1nccc2c(OCc3ccc(F)cc3)cccc12,325.08054,[M+H]+,60.0,test,N#CCSc1nccc2c(OCc3ccc(F)cc3)cccc12 +527166,N#CCSc1nccc2c(OCc3ccc(F)cc3)cccc12,325.08054,[M+H]+,20.0,test,N#CCSc1nccc2c(OCc3ccc(F)cc3)cccc12 +527167,N#CCSc1nccc2c(OCc3ccc(F)cc3)cccc12,325.08054,[M+H]+,45.0,test,N#CCSc1nccc2c(OCc3ccc(F)cc3)cccc12 +527168,N#CCSc1nccc2c(OCc3ccc(F)cc3)cccc12,325.08054,[M+H]+,60.0,test,N#CCSc1nccc2c(OCc3ccc(F)cc3)cccc12 +527169,N#CCSc1nccc2c(OCc3ccc(F)cc3)cccc12,325.08054,[M+H]+,20.0,test,N#CCSc1nccc2c(OCc3ccc(F)cc3)cccc12 +527170,O=C1NC(=O)C(c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)N1,335.09498,[M-H]-,20.0,test,O=C1NC(=O)C(c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)N1 +527171,O=C1NC(=O)C(c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)N1,335.09498,[M-H]-,20.0,test,O=C1NC(=O)C(c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)N1 +527172,O=C1NC(=O)C(c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)N1,335.09498,[M-H]-,60.0,test,O=C1NC(=O)C(c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)N1 +527173,O=C1NC(=O)C(c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)N1,335.09498,[M-H]-,20.0,test,O=C1NC(=O)C(c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)N1 +527174,O=C1NC(=O)C(c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)N1,335.09498,[M-H]-,45.0,test,O=C1NC(=O)C(c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)N1 +527175,O=C1NC(=O)C(c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)N1,337.10953,[M+H]+,20.0,test,O=C1NC(=O)C(c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)N1 +527176,O=C1NC(=O)C(c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)N1,337.10953,[M+H]+,20.0,test,O=C1NC(=O)C(c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)N1 +527177,O=C1NC(=O)C(c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)N1,337.10953,[M+H]+,60.0,test,O=C1NC(=O)C(c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)N1 +527178,O=C1NC(=O)C(c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)N1,337.10953,[M+H]+,20.0,test,O=C1NC(=O)C(c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)N1 +527179,O=C1NC(=O)C(c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)N1,337.10953,[M+H]+,45.0,test,O=C1NC(=O)C(c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)N1 +527180,c1cc(-c2nc(Cn3cnc4ccccc43)no2)c2[nH]ccc2c1,314.10473,[M-H]-,20.0,test,c1cc(-c2nc(Cn3cnc4ccccc43)no2)c2[nH]ccc2c1 +527181,c1cc(-c2nc(Cn3cnc4ccccc43)no2)c2[nH]ccc2c1,314.10473,[M-H]-,20.0,test,c1cc(-c2nc(Cn3cnc4ccccc43)no2)c2[nH]ccc2c1 +527182,c1cc(-c2nc(Cn3cnc4ccccc43)no2)c2[nH]ccc2c1,314.10473,[M-H]-,60.0,test,c1cc(-c2nc(Cn3cnc4ccccc43)no2)c2[nH]ccc2c1 +527183,c1cc(-c2nc(Cn3cnc4ccccc43)no2)c2[nH]ccc2c1,314.10473,[M-H]-,30.0,test,c1cc(-c2nc(Cn3cnc4ccccc43)no2)c2[nH]ccc2c1 +527184,c1cc(-c2nc(Cn3cnc4ccccc43)no2)c2[nH]ccc2c1,314.10473,[M-H]-,20.0,test,c1cc(-c2nc(Cn3cnc4ccccc43)no2)c2[nH]ccc2c1 +527185,c1cc(-c2nc(Cn3cnc4ccccc43)no2)c2[nH]ccc2c1,360.11021,[M+FA]-,20.0,test,c1cc(-c2nc(Cn3cnc4ccccc43)no2)c2[nH]ccc2c1 +527186,c1cc(-c2nc(Cn3cnc4ccccc43)no2)c2[nH]ccc2c1,360.11021,[M+FA]-,20.0,test,c1cc(-c2nc(Cn3cnc4ccccc43)no2)c2[nH]ccc2c1 +527187,c1cc(-c2nc(Cn3cnc4ccccc43)no2)c2[nH]ccc2c1,316.11929,[M+H]+,20.0,test,c1cc(-c2nc(Cn3cnc4ccccc43)no2)c2[nH]ccc2c1 +527188,c1cc(-c2nc(Cn3cnc4ccccc43)no2)c2[nH]ccc2c1,316.11929,[M+H]+,20.0,test,c1cc(-c2nc(Cn3cnc4ccccc43)no2)c2[nH]ccc2c1 +527189,c1cc(-c2nc(Cn3cnc4ccccc43)no2)c2[nH]ccc2c1,316.11929,[M+H]+,60.0,test,c1cc(-c2nc(Cn3cnc4ccccc43)no2)c2[nH]ccc2c1 +527190,c1cc(-c2nc(Cn3cnc4ccccc43)no2)c2[nH]ccc2c1,316.11929,[M+H]+,20.0,test,c1cc(-c2nc(Cn3cnc4ccccc43)no2)c2[nH]ccc2c1 +527191,c1cc(-c2nc(Cn3cnc4ccccc43)no2)c2[nH]ccc2c1,316.11929,[M+H]+,45.0,test,c1cc(-c2nc(Cn3cnc4ccccc43)no2)c2[nH]ccc2c1 +527192,c1cc(-c2nc(Cn3cnc4ccccc43)no2)c2[nH]ccc2c1,316.11929,[M+H]+,60.0,test,c1cc(-c2nc(Cn3cnc4ccccc43)no2)c2[nH]ccc2c1 +527193,c1cc(-c2nc(Cn3cnc4ccccc43)no2)c2[nH]ccc2c1,316.11929,[M+H]+,20.0,test,c1cc(-c2nc(Cn3cnc4ccccc43)no2)c2[nH]ccc2c1 +527194,c1cc(-c2nc(Cn3cnc4ccccc43)no2)c2[nH]ccc2c1,316.11929,[M+H]+,45.0,test,c1cc(-c2nc(Cn3cnc4ccccc43)no2)c2[nH]ccc2c1 +527195,O=C(Nc1cccc2ncccc12)c1ccc(-n2cccn2)nc1,314.10473,[M-H]-,20.0,test,O=C(Nc1cccc2ncccc12)c1ccc(-n2cccn2)nc1 +527196,O=C(Nc1cccc2ncccc12)c1ccc(-n2cccn2)nc1,314.10473,[M-H]-,20.0,test,O=C(Nc1cccc2ncccc12)c1ccc(-n2cccn2)nc1 +527197,O=C(Nc1cccc2ncccc12)c1ccc(-n2cccn2)nc1,314.10473,[M-H]-,45.0,test,O=C(Nc1cccc2ncccc12)c1ccc(-n2cccn2)nc1 +527198,O=C(Nc1cccc2ncccc12)c1ccc(-n2cccn2)nc1,314.10473,[M-H]-,60.0,test,O=C(Nc1cccc2ncccc12)c1ccc(-n2cccn2)nc1 +527199,O=C(Nc1cccc2ncccc12)c1ccc(-n2cccn2)nc1,314.10473,[M-H]-,20.0,test,O=C(Nc1cccc2ncccc12)c1ccc(-n2cccn2)nc1 +527200,O=C(Nc1cccc2ncccc12)c1ccc(-n2cccn2)nc1,314.10473,[M-H]-,45.0,test,O=C(Nc1cccc2ncccc12)c1ccc(-n2cccn2)nc1 +527201,O=C(Nc1cccc2ncccc12)c1ccc(-n2cccn2)nc1,314.10473,[M-H]-,60.0,test,O=C(Nc1cccc2ncccc12)c1ccc(-n2cccn2)nc1 +527202,O=C(Nc1cccc2ncccc12)c1ccc(-n2cccn2)nc1,314.10473,[M-H]-,20.0,test,O=C(Nc1cccc2ncccc12)c1ccc(-n2cccn2)nc1 +527203,O=C(Nc1cccc2ncccc12)c1ccc(-n2cccn2)nc1,316.11929,[M+H]+,20.0,test,O=C(Nc1cccc2ncccc12)c1ccc(-n2cccn2)nc1 +527204,O=C(Nc1cccc2ncccc12)c1ccc(-n2cccn2)nc1,316.11929,[M+H]+,20.0,test,O=C(Nc1cccc2ncccc12)c1ccc(-n2cccn2)nc1 +527205,O=C(Nc1cccc2ncccc12)c1ccc(-n2cccn2)nc1,316.11929,[M+H]+,45.0,test,O=C(Nc1cccc2ncccc12)c1ccc(-n2cccn2)nc1 +527206,O=C(Nc1cccc2ncccc12)c1ccc(-n2cccn2)nc1,316.11929,[M+H]+,60.0,test,O=C(Nc1cccc2ncccc12)c1ccc(-n2cccn2)nc1 +527207,O=C(Nc1cccc2ncccc12)c1ccc(-n2cccn2)nc1,316.11929,[M+H]+,20.0,test,O=C(Nc1cccc2ncccc12)c1ccc(-n2cccn2)nc1 +527208,O=C(Nc1cccc2ncccc12)c1ccc(-n2cccn2)nc1,316.11929,[M+H]+,60.0,test,O=C(Nc1cccc2ncccc12)c1ccc(-n2cccn2)nc1 +527209,O=C(Nc1cccc2ncccc12)c1ccc(-n2cccn2)nc1,316.11929,[M+H]+,20.0,test,O=C(Nc1cccc2ncccc12)c1ccc(-n2cccn2)nc1 +527210,O=C(NCc1ccccc1)C1=Cc2c(ccc(Br)c2)OC=C1,354.01351,[M-H]-,20.0,test,O=C(NCc1ccccc1)C1=Cc2cc(Br)ccc2OC=C1 +527211,O=C(NCc1ccccc1)C1=Cc2c(ccc(Br)c2)OC=C1,354.01351,[M-H]-,20.0,test,O=C(NCc1ccccc1)C1=Cc2cc(Br)ccc2OC=C1 +527212,O=C(NCc1ccccc1)C1=Cc2c(ccc(Br)c2)OC=C1,354.01351,[M-H]-,60.0,test,O=C(NCc1ccccc1)C1=Cc2cc(Br)ccc2OC=C1 +527213,O=C(NCc1ccccc1)C1=Cc2c(ccc(Br)c2)OC=C1,354.01351,[M-H]-,30.0,test,O=C(NCc1ccccc1)C1=Cc2cc(Br)ccc2OC=C1 +527214,O=C(NCc1ccccc1)C1=Cc2c(ccc(Br)c2)OC=C1,354.01351,[M-H]-,20.0,test,O=C(NCc1ccccc1)C1=Cc2cc(Br)ccc2OC=C1 +527215,O=C(NCc1ccccc1)C1=Cc2c(ccc(Br)c2)OC=C1,356.02807,[M+H]+,20.0,test,O=C(NCc1ccccc1)C1=Cc2cc(Br)ccc2OC=C1 +527216,O=C(NCc1ccccc1)C1=Cc2c(ccc(Br)c2)OC=C1,356.02807,[M+H]+,20.0,test,O=C(NCc1ccccc1)C1=Cc2cc(Br)ccc2OC=C1 +527217,O=C(NCc1ccccc1)C1=Cc2c(ccc(Br)c2)OC=C1,356.02807,[M+H]+,60.0,test,O=C(NCc1ccccc1)C1=Cc2cc(Br)ccc2OC=C1 +527218,O=C(NCc1ccccc1)C1=Cc2c(ccc(Br)c2)OC=C1,356.02807,[M+H]+,20.0,test,O=C(NCc1ccccc1)C1=Cc2cc(Br)ccc2OC=C1 +527219,O=C(NCc1ccccc1)C1=Cc2c(ccc(Br)c2)OC=C1,356.02807,[M+H]+,45.0,test,O=C(NCc1ccccc1)C1=Cc2cc(Br)ccc2OC=C1 +527220,O=C(NCc1ccccc1)C1=Cc2cc(Br)ccc2OC=C1,400.01899,[M+FA]-,20.0,test,O=C(NCc1ccccc1)C1=Cc2cc(Br)ccc2OC=C1 +527221,O=C(NCc1ccccc1)C1=Cc2cc(Br)ccc2OC=C1,400.01899,[M+FA]-,15.0,test,O=C(NCc1ccccc1)C1=Cc2cc(Br)ccc2OC=C1 +527222,O=C(NCc1ccccc1)C1=Cc2cc(Br)ccc2OC=C1,400.01899,[M+FA]-,20.0,test,O=C(NCc1ccccc1)C1=Cc2cc(Br)ccc2OC=C1 +527223,O=C(NCc1ccccc1)C1=Cc2cc(Br)ccc2OC=C1,356.02807,[M+H]+,20.0,test,O=C(NCc1ccccc1)C1=Cc2cc(Br)ccc2OC=C1 +527224,O=C(NCc1ccccc1)C1=Cc2cc(Br)ccc2OC=C1,356.02807,[M+H]+,20.0,test,O=C(NCc1ccccc1)C1=Cc2cc(Br)ccc2OC=C1 +527225,O=C(NCc1ccccc1)C1=Cc2cc(Br)ccc2OC=C1,356.02807,[M+H]+,60.0,test,O=C(NCc1ccccc1)C1=Cc2cc(Br)ccc2OC=C1 +527226,O=C(NCc1ccccc1)C1=Cc2cc(Br)ccc2OC=C1,356.02807,[M+H]+,30.0,test,O=C(NCc1ccccc1)C1=Cc2cc(Br)ccc2OC=C1 +527227,O=C(NCc1ccccc1)C1=Cc2cc(Br)ccc2OC=C1,356.02807,[M+H]+,20.0,test,O=C(NCc1ccccc1)C1=Cc2cc(Br)ccc2OC=C1 +527228,O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(Cl)cc(Cl)cc2)N1,359.03596,[M-H]-,20.0,test,O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(Cl)cc2Cl)N1 +527229,O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(Cl)cc(Cl)cc2)N1,359.03596,[M-H]-,20.0,test,O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(Cl)cc2Cl)N1 +527230,O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(Cl)cc(Cl)cc2)N1,359.03596,[M-H]-,60.0,test,O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(Cl)cc2Cl)N1 +527231,O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(Cl)cc(Cl)cc2)N1,359.03596,[M-H]-,15.0,test,O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(Cl)cc2Cl)N1 +527232,O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(Cl)cc(Cl)cc2)N1,359.03596,[M-H]-,20.0,test,O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(Cl)cc2Cl)N1 +527233,O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(Cl)cc(Cl)cc2)N1,361.05051,[M+H]+,20.0,test,O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(Cl)cc2Cl)N1 +527234,O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(Cl)cc(Cl)cc2)N1,361.05051,[M+H]+,20.0,test,O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(Cl)cc2Cl)N1 +527235,O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(Cl)cc(Cl)cc2)N1,361.05051,[M+H]+,60.0,test,O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(Cl)cc2Cl)N1 +527236,O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(Cl)cc(Cl)cc2)N1,361.05051,[M+H]+,15.0,test,O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(Cl)cc2Cl)N1 +527237,O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(Cl)cc(Cl)cc2)N1,361.05051,[M+H]+,20.0,test,O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(Cl)cc2Cl)N1 +527238,Cc1c(C(=O)N(C)c2ccc(Cl)cc2)c(-c2ccccc2Cl)no1,361.05051,[M+H]+,20.0,test,Cc1onc(-c2ccccc2Cl)c1C(=O)N(C)c1ccc(Cl)cc1 +527239,Cc1c(C(=O)N(C)c2ccc(Cl)cc2)c(-c2ccccc2Cl)no1,361.05051,[M+H]+,20.0,test,Cc1onc(-c2ccccc2Cl)c1C(=O)N(C)c1ccc(Cl)cc1 +527240,Cc1c(C(=O)N(C)c2ccc(Cl)cc2)c(-c2ccccc2Cl)no1,361.05051,[M+H]+,60.0,test,Cc1onc(-c2ccccc2Cl)c1C(=O)N(C)c1ccc(Cl)cc1 +527241,Cc1c(C(=O)N(C)c2ccc(Cl)cc2)c(-c2ccccc2Cl)no1,361.05051,[M+H]+,30.0,test,Cc1onc(-c2ccccc2Cl)c1C(=O)N(C)c1ccc(Cl)cc1 +527242,Cc1c(C(=O)N(C)c2ccc(Cl)cc2)c(-c2ccccc2Cl)no1,361.05051,[M+H]+,20.0,test,Cc1onc(-c2ccccc2Cl)c1C(=O)N(C)c1ccc(Cl)cc1 +527243,O=C1CC(N2CCc3ccccc32)C(=O)N1c1cc(Cl)cc(Cl)c1,361.05051,[M+H]+,20.0,test,O=C1CC(N2CCc3ccccc32)C(=O)N1c1cc(Cl)cc(Cl)c1 +527244,O=C1CC(N2CCc3ccccc32)C(=O)N1c1cc(Cl)cc(Cl)c1,361.05051,[M+H]+,20.0,test,O=C1CC(N2CCc3ccccc32)C(=O)N1c1cc(Cl)cc(Cl)c1 +527245,O=C1CC(N2CCc3ccccc32)C(=O)N1c1cc(Cl)cc(Cl)c1,361.05051,[M+H]+,60.0,test,O=C1CC(N2CCc3ccccc32)C(=O)N1c1cc(Cl)cc(Cl)c1 +527246,O=C1CC(N2CCc3ccccc32)C(=O)N1c1cc(Cl)cc(Cl)c1,361.05051,[M+H]+,30.0,test,O=C1CC(N2CCc3ccccc32)C(=O)N1c1cc(Cl)cc(Cl)c1 +527247,O=C1CC(N2CCc3ccccc32)C(=O)N1c1cc(Cl)cc(Cl)c1,361.05051,[M+H]+,20.0,test,O=C1CC(N2CCc3ccccc32)C(=O)N1c1cc(Cl)cc(Cl)c1 +527248,Cn1c(SCC(=O)O)nnc1-c1ccc(NC(=O)c2cc(Cl)c(Cl)cc2)cc1,435.00909,[M-H]-,20.0,test,Cn1c(SCC(=O)O)nnc1-c1ccc(NC(=O)c2ccc(Cl)c(Cl)c2)cc1 +527249,Cn1c(SCC(=O)O)nnc1-c1ccc(NC(=O)c2cc(Cl)c(Cl)cc2)cc1,435.00909,[M-H]-,20.0,test,Cn1c(SCC(=O)O)nnc1-c1ccc(NC(=O)c2ccc(Cl)c(Cl)c2)cc1 +527250,Cn1c(SCC(=O)O)nnc1-c1ccc(NC(=O)c2cc(Cl)c(Cl)cc2)cc1,435.00909,[M-H]-,60.0,test,Cn1c(SCC(=O)O)nnc1-c1ccc(NC(=O)c2ccc(Cl)c(Cl)c2)cc1 +527251,Cn1c(SCC(=O)O)nnc1-c1ccc(NC(=O)c2cc(Cl)c(Cl)cc2)cc1,435.00909,[M-H]-,15.0,test,Cn1c(SCC(=O)O)nnc1-c1ccc(NC(=O)c2ccc(Cl)c(Cl)c2)cc1 +527252,Cn1c(SCC(=O)O)nnc1-c1ccc(NC(=O)c2cc(Cl)c(Cl)cc2)cc1,435.00909,[M-H]-,20.0,test,Cn1c(SCC(=O)O)nnc1-c1ccc(NC(=O)c2ccc(Cl)c(Cl)c2)cc1 +527253,Cn1c(SCC(=O)O)nnc1-c1ccc(NC(=O)c2cc(Cl)c(Cl)cc2)cc1,435.00909,[M-H]-,60.0,test,Cn1c(SCC(=O)O)nnc1-c1ccc(NC(=O)c2ccc(Cl)c(Cl)c2)cc1 +527254,Cn1c(SCC(=O)O)nnc1-c1ccc(NC(=O)c2cc(Cl)c(Cl)cc2)cc1,435.00909,[M-H]-,15.0,test,Cn1c(SCC(=O)O)nnc1-c1ccc(NC(=O)c2ccc(Cl)c(Cl)c2)cc1 +527255,Cn1c(SCC(=O)O)nnc1-c1ccc(NC(=O)c2cc(Cl)c(Cl)cc2)cc1,435.00909,[M-H]-,20.0,test,Cn1c(SCC(=O)O)nnc1-c1ccc(NC(=O)c2ccc(Cl)c(Cl)c2)cc1 +527256,Cn1c(SCC(=O)O)nnc1-c1ccc(NC(=O)c2cc(Cl)c(Cl)cc2)cc1,437.02364,[M+H]+,20.0,test,Cn1c(SCC(=O)O)nnc1-c1ccc(NC(=O)c2ccc(Cl)c(Cl)c2)cc1 +527257,Cn1c(SCC(=O)O)nnc1-c1ccc(NC(=O)c2cc(Cl)c(Cl)cc2)cc1,437.02364,[M+H]+,20.0,test,Cn1c(SCC(=O)O)nnc1-c1ccc(NC(=O)c2ccc(Cl)c(Cl)c2)cc1 +527258,Cn1c(SCC(=O)O)nnc1-c1ccc(NC(=O)c2cc(Cl)c(Cl)cc2)cc1,437.02364,[M+H]+,60.0,test,Cn1c(SCC(=O)O)nnc1-c1ccc(NC(=O)c2ccc(Cl)c(Cl)c2)cc1 +527259,Cn1c(SCC(=O)O)nnc1-c1ccc(NC(=O)c2cc(Cl)c(Cl)cc2)cc1,437.02364,[M+H]+,20.0,test,Cn1c(SCC(=O)O)nnc1-c1ccc(NC(=O)c2ccc(Cl)c(Cl)c2)cc1 +527260,Cn1c(SCC(=O)O)nnc1-c1ccc(NC(=O)c2cc(Cl)c(Cl)cc2)cc1,437.02364,[M+H]+,45.0,test,Cn1c(SCC(=O)O)nnc1-c1ccc(NC(=O)c2ccc(Cl)c(Cl)c2)cc1 +527261,Cn1c(SCC(=O)O)nnc1-c1ccc(NC(=O)c2cc(Cl)c(Cl)cc2)cc1,437.02364,[M+H]+,60.0,test,Cn1c(SCC(=O)O)nnc1-c1ccc(NC(=O)c2ccc(Cl)c(Cl)c2)cc1 +527262,Cn1c(SCC(=O)O)nnc1-c1ccc(NC(=O)c2cc(Cl)c(Cl)cc2)cc1,437.02364,[M+H]+,20.0,test,Cn1c(SCC(=O)O)nnc1-c1ccc(NC(=O)c2ccc(Cl)c(Cl)c2)cc1 +527263,Cn1c(SCC(=O)O)nnc1-c1ccc(NC(=O)c2cc(Cl)c(Cl)cc2)cc1,437.02364,[M+H]+,45.0,test,Cn1c(SCC(=O)O)nnc1-c1ccc(NC(=O)c2ccc(Cl)c(Cl)c2)cc1 +527264,O=C(CSc1ncnc2sc3c(c12)CCC3)Nc1cccc(C(F)(F)F)c1,408.04576,[M-H]-,20.0,test,O=C(CSc1ncnc2sc3c(c12)CCC3)Nc1cccc(C(F)(F)F)c1 +527265,O=C(CSc1ncnc2sc3c(c12)CCC3)Nc1cccc(C(F)(F)F)c1,408.04576,[M-H]-,20.0,test,O=C(CSc1ncnc2sc3c(c12)CCC3)Nc1cccc(C(F)(F)F)c1 +527266,O=C(CSc1ncnc2sc3c(c12)CCC3)Nc1cccc(C(F)(F)F)c1,408.04576,[M-H]-,60.0,test,O=C(CSc1ncnc2sc3c(c12)CCC3)Nc1cccc(C(F)(F)F)c1 +527267,O=C(CSc1ncnc2sc3c(c12)CCC3)Nc1cccc(C(F)(F)F)c1,408.04576,[M-H]-,30.0,test,O=C(CSc1ncnc2sc3c(c12)CCC3)Nc1cccc(C(F)(F)F)c1 +527268,O=C(CSc1ncnc2sc3c(c12)CCC3)Nc1cccc(C(F)(F)F)c1,408.04576,[M-H]-,20.0,test,O=C(CSc1ncnc2sc3c(c12)CCC3)Nc1cccc(C(F)(F)F)c1 +527269,O=C(CSc1ncnc2sc3c(c12)CCC3)Nc1cccc(C(F)(F)F)c1,408.04576,[M-H]-,60.0,test,O=C(CSc1ncnc2sc3c(c12)CCC3)Nc1cccc(C(F)(F)F)c1 +527270,O=C(CSc1ncnc2sc3c(c12)CCC3)Nc1cccc(C(F)(F)F)c1,408.04576,[M-H]-,30.0,test,O=C(CSc1ncnc2sc3c(c12)CCC3)Nc1cccc(C(F)(F)F)c1 +527271,O=C(CSc1ncnc2sc3c(c12)CCC3)Nc1cccc(C(F)(F)F)c1,408.04576,[M-H]-,20.0,test,O=C(CSc1ncnc2sc3c(c12)CCC3)Nc1cccc(C(F)(F)F)c1 +527272,O=C(CSc1ncnc2sc3c(c12)CCC3)Nc1cccc(C(F)(F)F)c1,444.02244,[M+Cl]-,20.0,test,O=C(CSc1ncnc2sc3c(c12)CCC3)Nc1cccc(C(F)(F)F)c1 +527273,O=C(CSc1ncnc2sc3c(c12)CCC3)Nc1cccc(C(F)(F)F)c1,444.02244,[M+Cl]-,20.0,test,O=C(CSc1ncnc2sc3c(c12)CCC3)Nc1cccc(C(F)(F)F)c1 +527274,O=C(CSc1ncnc2sc3c(c12)CCC3)Nc1cccc(C(F)(F)F)c1,444.02244,[M+Cl]-,60.0,test,O=C(CSc1ncnc2sc3c(c12)CCC3)Nc1cccc(C(F)(F)F)c1 +527275,O=C(CSc1ncnc2sc3c(c12)CCC3)Nc1cccc(C(F)(F)F)c1,444.02244,[M+Cl]-,15.0,test,O=C(CSc1ncnc2sc3c(c12)CCC3)Nc1cccc(C(F)(F)F)c1 +527276,O=C(CSc1ncnc2sc3c(c12)CCC3)Nc1cccc(C(F)(F)F)c1,444.02244,[M+Cl]-,20.0,test,O=C(CSc1ncnc2sc3c(c12)CCC3)Nc1cccc(C(F)(F)F)c1 +527277,O=C(CSc1ncnc2sc3c(c12)CCC3)Nc1cccc(C(F)(F)F)c1,454.05124,[M+FA]-,20.0,test,O=C(CSc1ncnc2sc3c(c12)CCC3)Nc1cccc(C(F)(F)F)c1 +527278,O=C(CSc1ncnc2sc3c(c12)CCC3)Nc1cccc(C(F)(F)F)c1,454.05124,[M+FA]-,20.0,test,O=C(CSc1ncnc2sc3c(c12)CCC3)Nc1cccc(C(F)(F)F)c1 +527279,O=C(CSc1ncnc2sc3c(c12)CCC3)Nc1cccc(C(F)(F)F)c1,454.05124,[M+FA]-,60.0,test,O=C(CSc1ncnc2sc3c(c12)CCC3)Nc1cccc(C(F)(F)F)c1 +527280,O=C(CSc1ncnc2sc3c(c12)CCC3)Nc1cccc(C(F)(F)F)c1,454.05124,[M+FA]-,15.0,test,O=C(CSc1ncnc2sc3c(c12)CCC3)Nc1cccc(C(F)(F)F)c1 +527281,O=C(CSc1ncnc2sc3c(c12)CCC3)Nc1cccc(C(F)(F)F)c1,454.05124,[M+FA]-,20.0,test,O=C(CSc1ncnc2sc3c(c12)CCC3)Nc1cccc(C(F)(F)F)c1 +527282,O=C(CSc1ncnc2sc3c(c12)CCC3)Nc1cccc(C(F)(F)F)c1,410.06032,[M+H]+,20.0,test,O=C(CSc1ncnc2sc3c(c12)CCC3)Nc1cccc(C(F)(F)F)c1 +527283,O=C(CSc1ncnc2sc3c(c12)CCC3)Nc1cccc(C(F)(F)F)c1,410.06032,[M+H]+,20.0,test,O=C(CSc1ncnc2sc3c(c12)CCC3)Nc1cccc(C(F)(F)F)c1 +527284,O=C(CSc1ncnc2sc3c(c12)CCC3)Nc1cccc(C(F)(F)F)c1,410.06032,[M+H]+,60.0,test,O=C(CSc1ncnc2sc3c(c12)CCC3)Nc1cccc(C(F)(F)F)c1 +527285,O=C(CSc1ncnc2sc3c(c12)CCC3)Nc1cccc(C(F)(F)F)c1,410.06032,[M+H]+,30.0,test,O=C(CSc1ncnc2sc3c(c12)CCC3)Nc1cccc(C(F)(F)F)c1 +527286,O=C(CSc1ncnc2sc3c(c12)CCC3)Nc1cccc(C(F)(F)F)c1,410.06032,[M+H]+,20.0,test,O=C(CSc1ncnc2sc3c(c12)CCC3)Nc1cccc(C(F)(F)F)c1 +527287,O=C(CSc1ncnc2sc3c(c12)CCC3)Nc1cccc(C(F)(F)F)c1,410.06032,[M+H]+,60.0,test,O=C(CSc1ncnc2sc3c(c12)CCC3)Nc1cccc(C(F)(F)F)c1 +527288,O=C(CSc1ncnc2sc3c(c12)CCC3)Nc1cccc(C(F)(F)F)c1,410.06032,[M+H]+,30.0,test,O=C(CSc1ncnc2sc3c(c12)CCC3)Nc1cccc(C(F)(F)F)c1 +527289,O=C(CSc1ncnc2sc3c(c12)CCC3)Nc1cccc(C(F)(F)F)c1,410.06032,[M+H]+,20.0,test,O=C(CSc1ncnc2sc3c(c12)CCC3)Nc1cccc(C(F)(F)F)c1 +527290,Cc1cc(C)c2c(n1)sc1c(=O)n(Cc3ccc(F)cc3)cnc12,340.09144,[M+H]+,20.0,test,Cc1cc(C)c2c(n1)sc1c(=O)n(Cc3ccc(F)cc3)cnc12 +527291,Cc1cc(C)c2c(n1)sc1c(=O)n(Cc3ccc(F)cc3)cnc12,340.09144,[M+H]+,20.0,test,Cc1cc(C)c2c(n1)sc1c(=O)n(Cc3ccc(F)cc3)cnc12 +527292,Cc1cc(C)c2c(n1)sc1c(=O)n(Cc3ccc(F)cc3)cnc12,340.09144,[M+H]+,60.0,test,Cc1cc(C)c2c(n1)sc1c(=O)n(Cc3ccc(F)cc3)cnc12 +527293,Cc1cc(C)c2c(n1)sc1c(=O)n(Cc3ccc(F)cc3)cnc12,340.09144,[M+H]+,20.0,test,Cc1cc(C)c2c(n1)sc1c(=O)n(Cc3ccc(F)cc3)cnc12 +527294,Cc1cc(C)c2c(n1)sc1c(=O)n(Cc3ccc(F)cc3)cnc12,340.09144,[M+H]+,60.0,test,Cc1cc(C)c2c(n1)sc1c(=O)n(Cc3ccc(F)cc3)cnc12 +527295,Cc1cc(C)c2c(n1)sc1c(=O)n(Cc3ccc(F)cc3)cnc12,340.09144,[M+H]+,20.0,test,Cc1cc(C)c2c(n1)sc1c(=O)n(Cc3ccc(F)cc3)cnc12 +527296,COc1c(-c2c(Br)cnn2C)cc(NC(=O)Nc2c(F)cc(F)cc2)cc1,435.02737,[M-H]-,20.0,test,COc1ccc(NC(=O)Nc2ccc(F)cc2F)cc1-c1c(Br)cnn1C +527297,COc1c(-c2c(Br)cnn2C)cc(NC(=O)Nc2c(F)cc(F)cc2)cc1,435.02737,[M-H]-,20.0,test,COc1ccc(NC(=O)Nc2ccc(F)cc2F)cc1-c1c(Br)cnn1C +527298,COc1c(-c2c(Br)cnn2C)cc(NC(=O)Nc2c(F)cc(F)cc2)cc1,435.02737,[M-H]-,60.0,test,COc1ccc(NC(=O)Nc2ccc(F)cc2F)cc1-c1c(Br)cnn1C +527299,COc1c(-c2c(Br)cnn2C)cc(NC(=O)Nc2c(F)cc(F)cc2)cc1,435.02737,[M-H]-,15.0,test,COc1ccc(NC(=O)Nc2ccc(F)cc2F)cc1-c1c(Br)cnn1C +527300,COc1c(-c2c(Br)cnn2C)cc(NC(=O)Nc2c(F)cc(F)cc2)cc1,435.02737,[M-H]-,20.0,test,COc1ccc(NC(=O)Nc2ccc(F)cc2F)cc1-c1c(Br)cnn1C +527301,COc1c(-c2c(Br)cnn2C)cc(NC(=O)Nc2c(F)cc(F)cc2)cc1,435.02737,[M-H]-,60.0,test,COc1ccc(NC(=O)Nc2ccc(F)cc2F)cc1-c1c(Br)cnn1C +527302,COc1c(-c2c(Br)cnn2C)cc(NC(=O)Nc2c(F)cc(F)cc2)cc1,435.02737,[M-H]-,15.0,test,COc1ccc(NC(=O)Nc2ccc(F)cc2F)cc1-c1c(Br)cnn1C +527303,COc1c(-c2c(Br)cnn2C)cc(NC(=O)Nc2c(F)cc(F)cc2)cc1,435.02737,[M-H]-,20.0,test,COc1ccc(NC(=O)Nc2ccc(F)cc2F)cc1-c1c(Br)cnn1C +527304,COc1c(-c2c(Br)cnn2C)cc(NC(=O)Nc2c(F)cc(F)cc2)cc1,471.00405,[M+Cl]-,20.0,test,COc1ccc(NC(=O)Nc2ccc(F)cc2F)cc1-c1c(Br)cnn1C +527305,COc1c(-c2c(Br)cnn2C)cc(NC(=O)Nc2c(F)cc(F)cc2)cc1,471.00405,[M+Cl]-,20.0,test,COc1ccc(NC(=O)Nc2ccc(F)cc2F)cc1-c1c(Br)cnn1C +527306,COc1c(-c2c(Br)cnn2C)cc(NC(=O)Nc2c(F)cc(F)cc2)cc1,471.00405,[M+Cl]-,60.0,test,COc1ccc(NC(=O)Nc2ccc(F)cc2F)cc1-c1c(Br)cnn1C +527307,COc1c(-c2c(Br)cnn2C)cc(NC(=O)Nc2c(F)cc(F)cc2)cc1,471.00405,[M+Cl]-,15.0,test,COc1ccc(NC(=O)Nc2ccc(F)cc2F)cc1-c1c(Br)cnn1C +527308,COc1c(-c2c(Br)cnn2C)cc(NC(=O)Nc2c(F)cc(F)cc2)cc1,471.00405,[M+Cl]-,20.0,test,COc1ccc(NC(=O)Nc2ccc(F)cc2F)cc1-c1c(Br)cnn1C +527309,COc1c(-c2c(Br)cnn2C)cc(NC(=O)Nc2c(F)cc(F)cc2)cc1,437.04192,[M+H]+,20.0,test,COc1ccc(NC(=O)Nc2ccc(F)cc2F)cc1-c1c(Br)cnn1C +527310,COc1c(-c2c(Br)cnn2C)cc(NC(=O)Nc2c(F)cc(F)cc2)cc1,437.04192,[M+H]+,20.0,test,COc1ccc(NC(=O)Nc2ccc(F)cc2F)cc1-c1c(Br)cnn1C +527311,COc1c(-c2c(Br)cnn2C)cc(NC(=O)Nc2c(F)cc(F)cc2)cc1,437.04192,[M+H]+,60.0,test,COc1ccc(NC(=O)Nc2ccc(F)cc2F)cc1-c1c(Br)cnn1C +527312,COc1c(-c2c(Br)cnn2C)cc(NC(=O)Nc2c(F)cc(F)cc2)cc1,437.04192,[M+H]+,20.0,test,COc1ccc(NC(=O)Nc2ccc(F)cc2F)cc1-c1c(Br)cnn1C +527313,COc1c(-c2c(Br)cnn2C)cc(NC(=O)Nc2c(F)cc(F)cc2)cc1,437.04192,[M+H]+,45.0,test,COc1ccc(NC(=O)Nc2ccc(F)cc2F)cc1-c1c(Br)cnn1C +527314,O=C(Cc1ccccc1Br)N1CCN(c2ccnc(C(F)(F)F)c2)C(=O)C1,440.0227,[M-H]-,20.0,test,O=C(Cc1ccccc1Br)N1CCN(c2ccnc(C(F)(F)F)c2)C(=O)C1 +527315,O=C(Cc1ccccc1Br)N1CCN(c2ccnc(C(F)(F)F)c2)C(=O)C1,440.0227,[M-H]-,20.0,test,O=C(Cc1ccccc1Br)N1CCN(c2ccnc(C(F)(F)F)c2)C(=O)C1 +527316,O=C(Cc1ccccc1Br)N1CCN(c2ccnc(C(F)(F)F)c2)C(=O)C1,440.0227,[M-H]-,45.0,test,O=C(Cc1ccccc1Br)N1CCN(c2ccnc(C(F)(F)F)c2)C(=O)C1 +527317,O=C(Cc1ccccc1Br)N1CCN(c2ccnc(C(F)(F)F)c2)C(=O)C1,440.0227,[M-H]-,60.0,test,O=C(Cc1ccccc1Br)N1CCN(c2ccnc(C(F)(F)F)c2)C(=O)C1 +527318,O=C(Cc1ccccc1Br)N1CCN(c2ccnc(C(F)(F)F)c2)C(=O)C1,440.0227,[M-H]-,20.0,test,O=C(Cc1ccccc1Br)N1CCN(c2ccnc(C(F)(F)F)c2)C(=O)C1 +527319,O=C(Cc1ccccc1Br)N1CCN(c2ccnc(C(F)(F)F)c2)C(=O)C1,486.02818,[M+FA]-,20.0,test,O=C(Cc1ccccc1Br)N1CCN(c2ccnc(C(F)(F)F)c2)C(=O)C1 +527320,O=C(Cc1ccccc1Br)N1CCN(c2ccnc(C(F)(F)F)c2)C(=O)C1,486.02818,[M+FA]-,20.0,test,O=C(Cc1ccccc1Br)N1CCN(c2ccnc(C(F)(F)F)c2)C(=O)C1 +527321,O=C(Cc1ccccc1Br)N1CCN(c2ccnc(C(F)(F)F)c2)C(=O)C1,486.02818,[M+FA]-,60.0,test,O=C(Cc1ccccc1Br)N1CCN(c2ccnc(C(F)(F)F)c2)C(=O)C1 +527322,O=C(Cc1ccccc1Br)N1CCN(c2ccnc(C(F)(F)F)c2)C(=O)C1,486.02818,[M+FA]-,15.0,test,O=C(Cc1ccccc1Br)N1CCN(c2ccnc(C(F)(F)F)c2)C(=O)C1 +527323,O=C(Cc1ccccc1Br)N1CCN(c2ccnc(C(F)(F)F)c2)C(=O)C1,486.02818,[M+FA]-,20.0,test,O=C(Cc1ccccc1Br)N1CCN(c2ccnc(C(F)(F)F)c2)C(=O)C1 +527324,O=C(Cc1ccccc1Br)N1CCN(c2ccnc(C(F)(F)F)c2)C(=O)C1,442.03725,[M+H]+,20.0,test,O=C(Cc1ccccc1Br)N1CCN(c2ccnc(C(F)(F)F)c2)C(=O)C1 +527325,O=C(Cc1ccccc1Br)N1CCN(c2ccnc(C(F)(F)F)c2)C(=O)C1,442.03725,[M+H]+,20.0,test,O=C(Cc1ccccc1Br)N1CCN(c2ccnc(C(F)(F)F)c2)C(=O)C1 +527326,O=C(Cc1ccccc1Br)N1CCN(c2ccnc(C(F)(F)F)c2)C(=O)C1,442.03725,[M+H]+,60.0,test,O=C(Cc1ccccc1Br)N1CCN(c2ccnc(C(F)(F)F)c2)C(=O)C1 +527327,O=C(Cc1ccccc1Br)N1CCN(c2ccnc(C(F)(F)F)c2)C(=O)C1,442.03725,[M+H]+,30.0,test,O=C(Cc1ccccc1Br)N1CCN(c2ccnc(C(F)(F)F)c2)C(=O)C1 +527328,O=C(Cc1ccccc1Br)N1CCN(c2ccnc(C(F)(F)F)c2)C(=O)C1,442.03725,[M+H]+,20.0,test,O=C(Cc1ccccc1Br)N1CCN(c2ccnc(C(F)(F)F)c2)C(=O)C1 +527329,Cc1nc(-c2ccccc2)sc1CNC(=O)c1cccc(Br)c1,385.00157,[M-H]-,20.0,test,Cc1nc(-c2ccccc2)sc1CNC(=O)c1cccc(Br)c1 +527330,Cc1nc(-c2ccccc2)sc1CNC(=O)c1cccc(Br)c1,385.00157,[M-H]-,20.0,test,Cc1nc(-c2ccccc2)sc1CNC(=O)c1cccc(Br)c1 +527331,Cc1nc(-c2ccccc2)sc1CNC(=O)c1cccc(Br)c1,385.00157,[M-H]-,60.0,test,Cc1nc(-c2ccccc2)sc1CNC(=O)c1cccc(Br)c1 +527332,Cc1nc(-c2ccccc2)sc1CNC(=O)c1cccc(Br)c1,385.00157,[M-H]-,30.0,test,Cc1nc(-c2ccccc2)sc1CNC(=O)c1cccc(Br)c1 +527333,Cc1nc(-c2ccccc2)sc1CNC(=O)c1cccc(Br)c1,385.00157,[M-H]-,20.0,test,Cc1nc(-c2ccccc2)sc1CNC(=O)c1cccc(Br)c1 +527334,Cc1nc(-c2ccccc2)sc1CNC(=O)c1cccc(Br)c1,385.00157,[M-H]-,30.0,test,Cc1nc(-c2ccccc2)sc1CNC(=O)c1cccc(Br)c1 +527335,Cc1nc(-c2ccccc2)sc1CNC(=O)c1cccc(Br)c1,385.00157,[M-H]-,60.0,test,Cc1nc(-c2ccccc2)sc1CNC(=O)c1cccc(Br)c1 +527336,Cc1nc(-c2ccccc2)sc1CNC(=O)c1cccc(Br)c1,385.00157,[M-H]-,20.0,test,Cc1nc(-c2ccccc2)sc1CNC(=O)c1cccc(Br)c1 +527337,Cc1nc(-c2ccccc2)sc1CNC(=O)c1cccc(Br)c1,431.00705,[M+FA]-,20.0,test,Cc1nc(-c2ccccc2)sc1CNC(=O)c1cccc(Br)c1 +527338,Cc1nc(-c2ccccc2)sc1CNC(=O)c1cccc(Br)c1,431.00705,[M+FA]-,20.0,test,Cc1nc(-c2ccccc2)sc1CNC(=O)c1cccc(Br)c1 +527339,Cc1nc(-c2ccccc2)sc1CNC(=O)c1cccc(Br)c1,431.00705,[M+FA]-,60.0,test,Cc1nc(-c2ccccc2)sc1CNC(=O)c1cccc(Br)c1 +527340,Cc1nc(-c2ccccc2)sc1CNC(=O)c1cccc(Br)c1,431.00705,[M+FA]-,20.0,test,Cc1nc(-c2ccccc2)sc1CNC(=O)c1cccc(Br)c1 +527341,Cc1nc(-c2ccccc2)sc1CNC(=O)c1cccc(Br)c1,387.01612,[M+H]+,45.0,test,Cc1nc(-c2ccccc2)sc1CNC(=O)c1cccc(Br)c1 +527342,Cc1nc(-c2ccccc2)sc1CNC(=O)c1cccc(Br)c1,387.01612,[M+H]+,45.0,test,Cc1nc(-c2ccccc2)sc1CNC(=O)c1cccc(Br)c1 +527343,Cc1nc(-c2ccccc2)sc1CNC(=O)c1cccc(Br)c1,387.01612,[M+H]+,45.0,test,Cc1nc(-c2ccccc2)sc1CNC(=O)c1cccc(Br)c1 +527344,Cc1nc(-c2ccccc2)sc1CNC(=O)c1cccc(Br)c1,387.01612,[M+H]+,20.0,test,Cc1nc(-c2ccccc2)sc1CNC(=O)c1cccc(Br)c1 +527345,Cc1nc(-c2ccccc2)sc1CNC(=O)c1cccc(Br)c1,387.01612,[M+H]+,60.0,test,Cc1nc(-c2ccccc2)sc1CNC(=O)c1cccc(Br)c1 +527346,Cc1nc(-c2ccccc2)sc1CNC(=O)c1cccc(Br)c1,387.01612,[M+H]+,45.0,test,Cc1nc(-c2ccccc2)sc1CNC(=O)c1cccc(Br)c1 +527347,Cc1nc(-c2ccccc2)sc1CNC(=O)c1cccc(Br)c1,387.01612,[M+H]+,60.0,test,Cc1nc(-c2ccccc2)sc1CNC(=O)c1cccc(Br)c1 +527348,Cc1nc(-c2ccccc2)sc1CNC(=O)c1cccc(Br)c1,387.01612,[M+H]+,20.0,test,Cc1nc(-c2ccccc2)sc1CNC(=O)c1cccc(Br)c1 +527349,CC(c1ccccc1)C1CC(=O)N(c2ccc(Cl)c(Cl)c2)C1=O,346.04071,[M-H]-,20.0,test,CC(c1ccccc1)C1CC(=O)N(c2ccc(Cl)c(Cl)c2)C1=O +527350,CC(c1ccccc1)C1CC(=O)N(c2ccc(Cl)c(Cl)c2)C1=O,346.04071,[M-H]-,20.0,test,CC(c1ccccc1)C1CC(=O)N(c2ccc(Cl)c(Cl)c2)C1=O +527351,CC(c1ccccc1)C1CC(=O)N(c2ccc(Cl)c(Cl)c2)C1=O,346.04071,[M-H]-,30.0,test,CC(c1ccccc1)C1CC(=O)N(c2ccc(Cl)c(Cl)c2)C1=O +527352,CC(c1ccccc1)C1CC(=O)N(c2ccc(Cl)c(Cl)c2)C1=O,346.04071,[M-H]-,20.0,test,CC(c1ccccc1)C1CC(=O)N(c2ccc(Cl)c(Cl)c2)C1=O +527353,Cc1ccc2c(c1)-c1cc(C)nn1C(c1c(F)cccc1Cl)N2,328.10113,[M+H]+,20.0,test,Cc1ccc2c(c1)-c1cc(C)nn1C(c1c(F)cccc1Cl)N2 +527354,Cc1ccc2c(c1)-c1cc(C)nn1C(c1c(F)cccc1Cl)N2,328.10113,[M+H]+,20.0,test,Cc1ccc2c(c1)-c1cc(C)nn1C(c1c(F)cccc1Cl)N2 +527355,Cc1ccc2c(c1)-c1cc(C)nn1C(c1c(F)cccc1Cl)N2,328.10113,[M+H]+,45.0,test,Cc1ccc2c(c1)-c1cc(C)nn1C(c1c(F)cccc1Cl)N2 +527356,Cc1ccc2c(c1)-c1cc(C)nn1C(c1c(F)cccc1Cl)N2,328.10113,[M+H]+,60.0,test,Cc1ccc2c(c1)-c1cc(C)nn1C(c1c(F)cccc1Cl)N2 +527357,Cc1ccc2c(c1)-c1cc(C)nn1C(c1c(F)cccc1Cl)N2,328.10113,[M+H]+,20.0,test,Cc1ccc2c(c1)-c1cc(C)nn1C(c1c(F)cccc1Cl)N2 +527358,Cc1ccc2c(c1)-c1cc(C)nn1C(c1c(F)cccc1Cl)N2,328.10113,[M+H]+,45.0,test,Cc1ccc2c(c1)-c1cc(C)nn1C(c1c(F)cccc1Cl)N2 +527359,Cc1ccc2c(c1)-c1cc(C)nn1C(c1c(F)cccc1Cl)N2,328.10113,[M+H]+,60.0,test,Cc1ccc2c(c1)-c1cc(C)nn1C(c1c(F)cccc1Cl)N2 +527360,Cc1ccc2c(c1)-c1cc(C)nn1C(c1c(F)cccc1Cl)N2,328.10113,[M+H]+,20.0,test,Cc1ccc2c(c1)-c1cc(C)nn1C(c1c(F)cccc1Cl)N2 +527361,Cc1ccc2c(NC(=O)Cc3ccc(Cl)cc3)cccc2n1,309.08002,[M-H]-,20.0,test,Cc1ccc2c(NC(=O)Cc3ccc(Cl)cc3)cccc2n1 +527362,Cc1ccc2c(NC(=O)Cc3ccc(Cl)cc3)cccc2n1,309.08002,[M-H]-,20.0,test,Cc1ccc2c(NC(=O)Cc3ccc(Cl)cc3)cccc2n1 +527363,Cc1ccc2c(NC(=O)Cc3ccc(Cl)cc3)cccc2n1,309.08002,[M-H]-,60.0,test,Cc1ccc2c(NC(=O)Cc3ccc(Cl)cc3)cccc2n1 +527364,Cc1ccc2c(NC(=O)Cc3ccc(Cl)cc3)cccc2n1,309.08002,[M-H]-,30.0,test,Cc1ccc2c(NC(=O)Cc3ccc(Cl)cc3)cccc2n1 +527365,Cc1ccc2c(NC(=O)Cc3ccc(Cl)cc3)cccc2n1,309.08002,[M-H]-,20.0,test,Cc1ccc2c(NC(=O)Cc3ccc(Cl)cc3)cccc2n1 +527366,Cc1ccc2c(NC(=O)Cc3ccc(Cl)cc3)cccc2n1,345.05669,[M+Cl]-,20.0,test,Cc1ccc2c(NC(=O)Cc3ccc(Cl)cc3)cccc2n1 +527367,Cc1ccc2c(NC(=O)Cc3ccc(Cl)cc3)cccc2n1,345.05669,[M+Cl]-,20.0,test,Cc1ccc2c(NC(=O)Cc3ccc(Cl)cc3)cccc2n1 +527368,Cc1ccc2c(NC(=O)Cc3ccc(Cl)cc3)cccc2n1,345.05669,[M+Cl]-,15.0,test,Cc1ccc2c(NC(=O)Cc3ccc(Cl)cc3)cccc2n1 +527369,Cc1ccc2c(NC(=O)Cc3ccc(Cl)cc3)cccc2n1,345.05669,[M+Cl]-,20.0,test,Cc1ccc2c(NC(=O)Cc3ccc(Cl)cc3)cccc2n1 +527370,Cc1ccc2c(NC(=O)Cc3ccc(Cl)cc3)cccc2n1,345.05669,[M+Cl]-,20.0,test,Cc1ccc2c(NC(=O)Cc3ccc(Cl)cc3)cccc2n1 +527371,Cc1ccc2c(NC(=O)Cc3ccc(Cl)cc3)cccc2n1,345.05669,[M+Cl]-,15.0,test,Cc1ccc2c(NC(=O)Cc3ccc(Cl)cc3)cccc2n1 +527372,Cc1ccc2c(NC(=O)Cc3ccc(Cl)cc3)cccc2n1,355.08549,[M+FA]-,20.0,test,Cc1ccc2c(NC(=O)Cc3ccc(Cl)cc3)cccc2n1 +527373,Cc1ccc2c(NC(=O)Cc3ccc(Cl)cc3)cccc2n1,355.08549,[M+FA]-,20.0,test,Cc1ccc2c(NC(=O)Cc3ccc(Cl)cc3)cccc2n1 +527374,Cc1ccc2c(NC(=O)Cc3ccc(Cl)cc3)cccc2n1,355.08549,[M+FA]-,60.0,test,Cc1ccc2c(NC(=O)Cc3ccc(Cl)cc3)cccc2n1 +527375,Cc1ccc2c(NC(=O)Cc3ccc(Cl)cc3)cccc2n1,355.08549,[M+FA]-,15.0,test,Cc1ccc2c(NC(=O)Cc3ccc(Cl)cc3)cccc2n1 +527376,Cc1ccc2c(NC(=O)Cc3ccc(Cl)cc3)cccc2n1,355.08549,[M+FA]-,20.0,test,Cc1ccc2c(NC(=O)Cc3ccc(Cl)cc3)cccc2n1 +527377,Cc1ccc2c(NC(=O)Cc3ccc(Cl)cc3)cccc2n1,311.09457,[M+H]+,20.0,test,Cc1ccc2c(NC(=O)Cc3ccc(Cl)cc3)cccc2n1 +527378,Cc1ccc2c(NC(=O)Cc3ccc(Cl)cc3)cccc2n1,311.09457,[M+H]+,20.0,test,Cc1ccc2c(NC(=O)Cc3ccc(Cl)cc3)cccc2n1 +527379,Cc1ccc2c(NC(=O)Cc3ccc(Cl)cc3)cccc2n1,311.09457,[M+H]+,60.0,test,Cc1ccc2c(NC(=O)Cc3ccc(Cl)cc3)cccc2n1 +527380,Cc1ccc2c(NC(=O)Cc3ccc(Cl)cc3)cccc2n1,311.09457,[M+H]+,20.0,test,Cc1ccc2c(NC(=O)Cc3ccc(Cl)cc3)cccc2n1 +527381,Cc1ccc2c(NC(=O)Cc3ccc(Cl)cc3)cccc2n1,311.09457,[M+H]+,60.0,test,Cc1ccc2c(NC(=O)Cc3ccc(Cl)cc3)cccc2n1 +527382,Cc1ccc2c(NC(=O)Cc3ccc(Cl)cc3)cccc2n1,311.09457,[M+H]+,20.0,test,Cc1ccc2c(NC(=O)Cc3ccc(Cl)cc3)cccc2n1 +527383,O=C(Nc1ccccc1Cl)C(c1ccccc1)n1cccc1,311.09457,[M+H]+,20.0,test,O=C(Nc1ccccc1Cl)C(c1ccccc1)n1cccc1 +527384,O=C(Nc1ccccc1Cl)C(c1ccccc1)n1cccc1,311.09457,[M+H]+,20.0,test,O=C(Nc1ccccc1Cl)C(c1ccccc1)n1cccc1 +527385,O=C(Nc1ccccc1Cl)C(c1ccccc1)n1cccc1,311.09457,[M+H]+,30.0,test,O=C(Nc1ccccc1Cl)C(c1ccccc1)n1cccc1 +527386,O=C(Nc1ccccc1Cl)C(c1ccccc1)n1cccc1,311.09457,[M+H]+,60.0,test,O=C(Nc1ccccc1Cl)C(c1ccccc1)n1cccc1 +527387,O=C(Nc1ccccc1Cl)C(c1ccccc1)n1cccc1,311.09457,[M+H]+,20.0,test,O=C(Nc1ccccc1Cl)C(c1ccccc1)n1cccc1 +527388,O=C(Nc1ccccc1Cl)C(c1ccccc1)n1cccc1,311.09457,[M+H]+,45.0,test,O=C(Nc1ccccc1Cl)C(c1ccccc1)n1cccc1 +527389,O=C(Nc1ccccc1Cl)C(c1ccccc1)n1cccc1,311.09457,[M+H]+,20.0,test,O=C(Nc1ccccc1Cl)C(c1ccccc1)n1cccc1 +527390,O=C(Nc1ccccc1Cl)C(c1ccccc1)n1cccc1,311.09457,[M+H]+,60.0,test,O=C(Nc1ccccc1Cl)C(c1ccccc1)n1cccc1 +527391,COc1c(CC(=O)Nc2cncc3ccccc23)cc(Cl)cc1,325.07493,[M-H]-,20.0,test,COc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12 +527392,COc1c(CC(=O)Nc2cncc3ccccc23)cc(Cl)cc1,325.07493,[M-H]-,20.0,test,COc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12 +527393,COc1c(CC(=O)Nc2cncc3ccccc23)cc(Cl)cc1,325.07493,[M-H]-,60.0,test,COc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12 +527394,COc1c(CC(=O)Nc2cncc3ccccc23)cc(Cl)cc1,325.07493,[M-H]-,20.0,test,COc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12 +527395,COc1c(CC(=O)Nc2cncc3ccccc23)cc(Cl)cc1,325.07493,[M-H]-,45.0,test,COc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12 +527396,COc1c(CC(=O)Nc2cncc3ccccc23)cc(Cl)cc1,327.08948,[M+H]+,20.0,test,COc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12 +527397,COc1c(CC(=O)Nc2cncc3ccccc23)cc(Cl)cc1,327.08948,[M+H]+,20.0,test,COc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12 +527398,COc1c(CC(=O)Nc2cncc3ccccc23)cc(Cl)cc1,327.08948,[M+H]+,60.0,test,COc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12 +527399,COc1c(CC(=O)Nc2cncc3ccccc23)cc(Cl)cc1,327.08948,[M+H]+,15.0,test,COc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12 +527400,COc1c(CC(=O)Nc2cncc3ccccc23)cc(Cl)cc1,327.08948,[M+H]+,20.0,test,COc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12 +527401,COc1c(CC(=O)Nc2cncc3ccccc23)cc(Cl)cc1,327.08948,[M+H]+,45.0,test,COc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12 +527402,COc1c(CC(=O)Nc2cncc3ccccc23)cc(Cl)cc1,327.08948,[M+H]+,60.0,test,COc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12 +527403,COc1c(CC(=O)Nc2cncc3ccccc23)cc(Cl)cc1,327.08948,[M+H]+,20.0,test,COc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12 +527404,Cc1onc(-c2ccccc2)c1C(=O)NCc1ccc(Cl)cc1,325.07493,[M-H]-,20.0,test,Cc1onc(-c2ccccc2)c1C(=O)NCc1ccc(Cl)cc1 +527405,Cc1onc(-c2ccccc2)c1C(=O)NCc1ccc(Cl)cc1,325.07493,[M-H]-,20.0,test,Cc1onc(-c2ccccc2)c1C(=O)NCc1ccc(Cl)cc1 +527406,Cc1onc(-c2ccccc2)c1C(=O)NCc1ccc(Cl)cc1,325.07493,[M-H]-,60.0,test,Cc1onc(-c2ccccc2)c1C(=O)NCc1ccc(Cl)cc1 +527407,Cc1onc(-c2ccccc2)c1C(=O)NCc1ccc(Cl)cc1,325.07493,[M-H]-,30.0,test,Cc1onc(-c2ccccc2)c1C(=O)NCc1ccc(Cl)cc1 +527408,Cc1onc(-c2ccccc2)c1C(=O)NCc1ccc(Cl)cc1,325.07493,[M-H]-,20.0,test,Cc1onc(-c2ccccc2)c1C(=O)NCc1ccc(Cl)cc1 +527409,Cc1onc(-c2ccccc2)c1C(=O)NCc1ccc(Cl)cc1,325.07493,[M-H]-,20.0,test,Cc1onc(-c2ccccc2)c1C(=O)NCc1ccc(Cl)cc1 +527410,Cc1onc(-c2ccccc2)c1C(=O)NCc1ccc(Cl)cc1,325.07493,[M-H]-,30.0,test,Cc1onc(-c2ccccc2)c1C(=O)NCc1ccc(Cl)cc1 +527411,Cc1onc(-c2ccccc2)c1C(=O)NCc1ccc(Cl)cc1,325.07493,[M-H]-,60.0,test,Cc1onc(-c2ccccc2)c1C(=O)NCc1ccc(Cl)cc1 +527412,Cc1onc(-c2ccccc2)c1C(=O)NCc1ccc(Cl)cc1,371.08041,[M+FA]-,20.0,test,Cc1onc(-c2ccccc2)c1C(=O)NCc1ccc(Cl)cc1 +527413,Cc1onc(-c2ccccc2)c1C(=O)NCc1ccc(Cl)cc1,371.08041,[M+FA]-,20.0,test,Cc1onc(-c2ccccc2)c1C(=O)NCc1ccc(Cl)cc1 +527414,Cc1onc(-c2ccccc2)c1C(=O)NCc1ccc(Cl)cc1,371.08041,[M+FA]-,60.0,test,Cc1onc(-c2ccccc2)c1C(=O)NCc1ccc(Cl)cc1 +527415,Cc1onc(-c2ccccc2)c1C(=O)NCc1ccc(Cl)cc1,371.08041,[M+FA]-,15.0,test,Cc1onc(-c2ccccc2)c1C(=O)NCc1ccc(Cl)cc1 +527416,Cc1onc(-c2ccccc2)c1C(=O)NCc1ccc(Cl)cc1,371.08041,[M+FA]-,20.0,test,Cc1onc(-c2ccccc2)c1C(=O)NCc1ccc(Cl)cc1 +527417,Cc1ccc(-c2cc(CC(=O)Nc3ccc(Cl)cc3)no2)cc1,325.07493,[M-H]-,20.0,test,Cc1ccc(-c2cc(CC(=O)Nc3ccc(Cl)cc3)no2)cc1 +527418,Cc1ccc(-c2cc(CC(=O)Nc3ccc(Cl)cc3)no2)cc1,325.07493,[M-H]-,20.0,test,Cc1ccc(-c2cc(CC(=O)Nc3ccc(Cl)cc3)no2)cc1 +527419,Cc1ccc(-c2cc(CC(=O)Nc3ccc(Cl)cc3)no2)cc1,325.07493,[M-H]-,60.0,test,Cc1ccc(-c2cc(CC(=O)Nc3ccc(Cl)cc3)no2)cc1 +527420,Cc1ccc(-c2cc(CC(=O)Nc3ccc(Cl)cc3)no2)cc1,325.07493,[M-H]-,30.0,test,Cc1ccc(-c2cc(CC(=O)Nc3ccc(Cl)cc3)no2)cc1 +527421,Cc1ccc(-c2cc(CC(=O)Nc3ccc(Cl)cc3)no2)cc1,325.07493,[M-H]-,20.0,test,Cc1ccc(-c2cc(CC(=O)Nc3ccc(Cl)cc3)no2)cc1 +527422,Cc1ccc(-c2cc(CC(=O)Nc3ccc(Cl)cc3)no2)cc1,371.08041,[M+FA]-,30.0,test,Cc1ccc(-c2cc(CC(=O)Nc3ccc(Cl)cc3)no2)cc1 +527423,Cc1ccc(-c2cc(CC(=O)Nc3ccc(Cl)cc3)no2)cc1,371.08041,[M+FA]-,30.0,test,Cc1ccc(-c2cc(CC(=O)Nc3ccc(Cl)cc3)no2)cc1 +527424,Cc1ccc(-c2cc(CC(=O)Nc3ccc(Cl)cc3)no2)cc1,371.08041,[M+FA]-,20.0,test,Cc1ccc(-c2cc(CC(=O)Nc3ccc(Cl)cc3)no2)cc1 +527425,Cc1ccc(-c2cc(CC(=O)Nc3ccc(Cl)cc3)no2)cc1,371.08041,[M+FA]-,30.0,test,Cc1ccc(-c2cc(CC(=O)Nc3ccc(Cl)cc3)no2)cc1 +527426,Cc1ccc2cccc(NC(=O)COc3ccccc3Cl)c2n1,327.08948,[M+H]+,20.0,test,Cc1ccc2cccc(NC(=O)COc3ccccc3Cl)c2n1 +527427,Cc1ccc2cccc(NC(=O)COc3ccccc3Cl)c2n1,327.08948,[M+H]+,20.0,test,Cc1ccc2cccc(NC(=O)COc3ccccc3Cl)c2n1 +527428,Cc1ccc2cccc(NC(=O)COc3ccccc3Cl)c2n1,327.08948,[M+H]+,60.0,test,Cc1ccc2cccc(NC(=O)COc3ccccc3Cl)c2n1 +527429,Cc1ccc2cccc(NC(=O)COc3ccccc3Cl)c2n1,327.08948,[M+H]+,30.0,test,Cc1ccc2cccc(NC(=O)COc3ccccc3Cl)c2n1 +527430,Cc1ccc2cccc(NC(=O)COc3ccccc3Cl)c2n1,327.08948,[M+H]+,20.0,test,Cc1ccc2cccc(NC(=O)COc3ccccc3Cl)c2n1 +527431,Cc1ccc(-c2ccc(C(=O)NCc3cccnc3)o2)cc1Cl,327.08948,[M+H]+,20.0,test,Cc1ccc(-c2ccc(C(=O)NCc3cccnc3)o2)cc1Cl +527432,Cc1ccc(-c2ccc(C(=O)NCc3cccnc3)o2)cc1Cl,327.08948,[M+H]+,20.0,test,Cc1ccc(-c2ccc(C(=O)NCc3cccnc3)o2)cc1Cl +527433,Cc1ccc(-c2ccc(C(=O)NCc3cccnc3)o2)cc1Cl,327.08948,[M+H]+,45.0,test,Cc1ccc(-c2ccc(C(=O)NCc3cccnc3)o2)cc1Cl +527434,Cc1ccc(-c2ccc(C(=O)NCc3cccnc3)o2)cc1Cl,327.08948,[M+H]+,60.0,test,Cc1ccc(-c2ccc(C(=O)NCc3cccnc3)o2)cc1Cl +527435,Cc1ccc(-c2ccc(C(=O)NCc3cccnc3)o2)cc1Cl,327.08948,[M+H]+,20.0,test,Cc1ccc(-c2ccc(C(=O)NCc3cccnc3)o2)cc1Cl +527436,Cc1ccc(-c2ccc(C(=O)NCc3cccnc3)o2)cc1Cl,327.08948,[M+H]+,60.0,test,Cc1ccc(-c2ccc(C(=O)NCc3cccnc3)o2)cc1Cl +527437,Cc1ccc(-c2ccc(C(=O)NCc3cccnc3)o2)cc1Cl,327.08948,[M+H]+,45.0,test,Cc1ccc(-c2ccc(C(=O)NCc3cccnc3)o2)cc1Cl +527438,Cc1ccc(-c2ccc(C(=O)NCc3cccnc3)o2)cc1Cl,327.08948,[M+H]+,20.0,test,Cc1ccc(-c2ccc(C(=O)NCc3cccnc3)o2)cc1Cl +527439,CCOC(=O)c1cn(-c2ccc(Cl)cc2)nc1-c1ccccc1,327.08948,[M+H]+,20.0,test,CCOC(=O)c1cn(-c2ccc(Cl)cc2)nc1-c1ccccc1 +527440,CCOC(=O)c1cn(-c2ccc(Cl)cc2)nc1-c1ccccc1,327.08948,[M+H]+,20.0,test,CCOC(=O)c1cn(-c2ccc(Cl)cc2)nc1-c1ccccc1 +527441,CCOC(=O)c1cn(-c2ccc(Cl)cc2)nc1-c1ccccc1,327.08948,[M+H]+,45.0,test,CCOC(=O)c1cn(-c2ccc(Cl)cc2)nc1-c1ccccc1 +527442,CCOC(=O)c1cn(-c2ccc(Cl)cc2)nc1-c1ccccc1,327.08948,[M+H]+,60.0,test,CCOC(=O)c1cn(-c2ccc(Cl)cc2)nc1-c1ccccc1 +527443,CCOC(=O)c1cn(-c2ccc(Cl)cc2)nc1-c1ccccc1,327.08948,[M+H]+,20.0,test,CCOC(=O)c1cn(-c2ccc(Cl)cc2)nc1-c1ccccc1 +527444,CCOC(=O)c1cn(-c2ccc(Cl)cc2)nc1-c1ccccc1,327.08948,[M+H]+,45.0,test,CCOC(=O)c1cn(-c2ccc(Cl)cc2)nc1-c1ccccc1 +527445,CCOC(=O)c1cn(-c2ccc(Cl)cc2)nc1-c1ccccc1,327.08948,[M+H]+,60.0,test,CCOC(=O)c1cn(-c2ccc(Cl)cc2)nc1-c1ccccc1 +527446,CCOC(=O)c1cn(-c2ccc(Cl)cc2)nc1-c1ccccc1,327.08948,[M+H]+,20.0,test,CCOC(=O)c1cn(-c2ccc(Cl)cc2)nc1-c1ccccc1 +527447,Cc1onc(-c2ccccc2Cl)c1C(=O)N(C)c1ccccc1,327.08948,[M+H]+,20.0,test,Cc1onc(-c2ccccc2Cl)c1C(=O)N(C)c1ccccc1 +527448,Cc1onc(-c2ccccc2Cl)c1C(=O)N(C)c1ccccc1,327.08948,[M+H]+,20.0,test,Cc1onc(-c2ccccc2Cl)c1C(=O)N(C)c1ccccc1 +527449,Cc1onc(-c2ccccc2Cl)c1C(=O)N(C)c1ccccc1,327.08948,[M+H]+,60.0,test,Cc1onc(-c2ccccc2Cl)c1C(=O)N(C)c1ccccc1 +527450,Cc1onc(-c2ccccc2Cl)c1C(=O)N(C)c1ccccc1,327.08948,[M+H]+,30.0,test,Cc1onc(-c2ccccc2Cl)c1C(=O)N(C)c1ccccc1 +527451,Cc1onc(-c2ccccc2Cl)c1C(=O)N(C)c1ccccc1,327.08948,[M+H]+,20.0,test,Cc1onc(-c2ccccc2Cl)c1C(=O)N(C)c1ccccc1 +527452,Cc1onc(-c2ccccc2Cl)c1C(=O)N(C)c1ccccc1,327.08948,[M+H]+,30.0,test,Cc1onc(-c2ccccc2Cl)c1C(=O)N(C)c1ccccc1 +527453,Cc1onc(-c2ccccc2Cl)c1C(=O)N(C)c1ccccc1,327.08948,[M+H]+,60.0,test,Cc1onc(-c2ccccc2Cl)c1C(=O)N(C)c1ccccc1 +527454,Cc1onc(-c2ccccc2Cl)c1C(=O)N(C)c1ccccc1,327.08948,[M+H]+,20.0,test,Cc1onc(-c2ccccc2Cl)c1C(=O)N(C)c1ccccc1 +527455,O=C(Cc1ccccc1Cl)NCc1cncc(-c2ccco2)c1,327.08948,[M+H]+,20.0,test,O=C(Cc1ccccc1Cl)NCc1cncc(-c2ccco2)c1 +527456,O=C(Cc1ccccc1Cl)NCc1cncc(-c2ccco2)c1,327.08948,[M+H]+,20.0,test,O=C(Cc1ccccc1Cl)NCc1cncc(-c2ccco2)c1 +527457,O=C(Cc1ccccc1Cl)NCc1cncc(-c2ccco2)c1,327.08948,[M+H]+,60.0,test,O=C(Cc1ccccc1Cl)NCc1cncc(-c2ccco2)c1 +527458,O=C(Cc1ccccc1Cl)NCc1cncc(-c2ccco2)c1,327.08948,[M+H]+,15.0,test,O=C(Cc1ccccc1Cl)NCc1cncc(-c2ccco2)c1 +527459,O=C(Cc1ccccc1Cl)NCc1cncc(-c2ccco2)c1,327.08948,[M+H]+,20.0,test,O=C(Cc1ccccc1Cl)NCc1cncc(-c2ccco2)c1 +527460,O=C(Nc1ccc(NCc2ccc(Cl)cc2)cc1)c1ccco1,326.08166,[M]+,20.0,test,O=C(Nc1ccc(NCc2ccc(Cl)cc2)cc1)c1ccco1 +527461,O=C(Nc1ccc(NCc2ccc(Cl)cc2)cc1)c1ccco1,326.08166,[M]+,20.0,test,O=C(Nc1ccc(NCc2ccc(Cl)cc2)cc1)c1ccco1 +527462,O=C(Nc1ccc(NCc2ccc(Cl)cc2)cc1)c1ccco1,326.08166,[M]+,60.0,test,O=C(Nc1ccc(NCc2ccc(Cl)cc2)cc1)c1ccco1 +527463,O=C(Nc1ccc(NCc2ccc(Cl)cc2)cc1)c1ccco1,326.08166,[M]+,30.0,test,O=C(Nc1ccc(NCc2ccc(Cl)cc2)cc1)c1ccco1 +527464,O=C(Nc1ccc(NCc2ccc(Cl)cc2)cc1)c1ccco1,326.08166,[M]+,20.0,test,O=C(Nc1ccc(NCc2ccc(Cl)cc2)cc1)c1ccco1 +527465,O=C(Nc1ccc(NCc2ccc(Cl)cc2)cc1)c1ccco1,327.08948,[M+H]+,20.0,test,O=C(Nc1ccc(NCc2ccc(Cl)cc2)cc1)c1ccco1 +527466,O=C(Nc1ccc(NCc2ccc(Cl)cc2)cc1)c1ccco1,327.08948,[M+H]+,20.0,test,O=C(Nc1ccc(NCc2ccc(Cl)cc2)cc1)c1ccco1 +527467,O=C(Nc1ccc(NCc2ccc(Cl)cc2)cc1)c1ccco1,327.08948,[M+H]+,30.0,test,O=C(Nc1ccc(NCc2ccc(Cl)cc2)cc1)c1ccco1 +527468,O=C(Nc1ccc(NCc2ccc(Cl)cc2)cc1)c1ccco1,327.08948,[M+H]+,60.0,test,O=C(Nc1ccc(NCc2ccc(Cl)cc2)cc1)c1ccco1 +527469,O=C(Nc1ccc(NCc2ccc(Cl)cc2)cc1)c1ccco1,327.08948,[M+H]+,15.0,test,O=C(Nc1ccc(NCc2ccc(Cl)cc2)cc1)c1ccco1 +527470,O=C(Nc1ccc(NCc2ccc(Cl)cc2)cc1)c1ccco1,327.08948,[M+H]+,20.0,test,O=C(Nc1ccc(NCc2ccc(Cl)cc2)cc1)c1ccco1 +527471,O=C(Nc1ccc(NCc2ccc(Cl)cc2)cc1)c1ccco1,327.08948,[M+H]+,60.0,test,O=C(Nc1ccc(NCc2ccc(Cl)cc2)cc1)c1ccco1 +527472,O=C(Nc1ccc(NCc2ccc(Cl)cc2)cc1)c1ccco1,327.08948,[M+H]+,20.0,test,O=C(Nc1ccc(NCc2ccc(Cl)cc2)cc1)c1ccco1 +527473,O=C(NCCOc1ccc(Cl)cc1)c1ccc2ccccc2n1,327.08948,[M+H]+,20.0,test,O=C(NCCOc1ccc(Cl)cc1)c1ccc2ccccc2n1 +527474,O=C(NCCOc1ccc(Cl)cc1)c1ccc2ccccc2n1,327.08948,[M+H]+,20.0,test,O=C(NCCOc1ccc(Cl)cc1)c1ccc2ccccc2n1 +527475,O=C(NCCOc1ccc(Cl)cc1)c1ccc2ccccc2n1,327.08948,[M+H]+,60.0,test,O=C(NCCOc1ccc(Cl)cc1)c1ccc2ccccc2n1 +527476,O=C(NCCOc1ccc(Cl)cc1)c1ccc2ccccc2n1,327.08948,[M+H]+,30.0,test,O=C(NCCOc1ccc(Cl)cc1)c1ccc2ccccc2n1 +527477,O=C(NCCOc1ccc(Cl)cc1)c1ccc2ccccc2n1,327.08948,[M+H]+,20.0,test,O=C(NCCOc1ccc(Cl)cc1)c1ccc2ccccc2n1 +527478,O=C(NCCOc1ccc(Cl)cc1)c1ccc2ccccc2n1,327.08948,[M+H]+,60.0,test,O=C(NCCOc1ccc(Cl)cc1)c1ccc2ccccc2n1 +527479,O=C(NCCOc1ccc(Cl)cc1)c1ccc2ccccc2n1,327.08948,[M+H]+,30.0,test,O=C(NCCOc1ccc(Cl)cc1)c1ccc2ccccc2n1 +527480,O=C(NCCOc1ccc(Cl)cc1)c1ccc2ccccc2n1,327.08948,[M+H]+,20.0,test,O=C(NCCOc1ccc(Cl)cc1)c1ccc2ccccc2n1 +527481,COc1ccc(Cl)cc1C(=O)Nc1cccc2ccc(C)nc12,327.08948,[M+H]+,30.0,test,COc1ccc(Cl)cc1C(=O)Nc1cccc2ccc(C)nc12 +527482,COc1ccc(Cl)cc1C(=O)Nc1cccc2ccc(C)nc12,327.08948,[M+H]+,30.0,test,COc1ccc(Cl)cc1C(=O)Nc1cccc2ccc(C)nc12 +527483,COc1ccc(Cl)cc1C(=O)Nc1cccc2ccc(C)nc12,327.08948,[M+H]+,20.0,test,COc1ccc(Cl)cc1C(=O)Nc1cccc2ccc(C)nc12 +527484,COc1ccc(Cl)cc1C(=O)Nc1cccc2ccc(C)nc12,327.08948,[M+H]+,60.0,test,COc1ccc(Cl)cc1C(=O)Nc1cccc2ccc(C)nc12 +527485,COc1ccc(Cl)cc1C(=O)Nc1cccc2ccc(C)nc12,327.08948,[M+H]+,30.0,test,COc1ccc(Cl)cc1C(=O)Nc1cccc2ccc(C)nc12 +527486,Cc1ccc(-c2cc(CC(=O)Nc3ccc(Cl)cc3)no2)cc1,327.08948,[M+H]+,30.0,test,Cc1ccc(-c2cc(CC(=O)Nc3ccc(Cl)cc3)no2)cc1 +527487,Cc1ccc(-c2cc(CC(=O)Nc3ccc(Cl)cc3)no2)cc1,327.08948,[M+H]+,30.0,test,Cc1ccc(-c2cc(CC(=O)Nc3ccc(Cl)cc3)no2)cc1 +527488,Cc1ccc(-c2cc(CC(=O)Nc3ccc(Cl)cc3)no2)cc1,327.08948,[M+H]+,20.0,test,Cc1ccc(-c2cc(CC(=O)Nc3ccc(Cl)cc3)no2)cc1 +527489,Cc1ccc(-c2cc(CC(=O)Nc3ccc(Cl)cc3)no2)cc1,327.08948,[M+H]+,60.0,test,Cc1ccc(-c2cc(CC(=O)Nc3ccc(Cl)cc3)no2)cc1 +527490,Cc1ccc(-c2cc(CC(=O)Nc3ccc(Cl)cc3)no2)cc1,327.08948,[M+H]+,30.0,test,Cc1ccc(-c2cc(CC(=O)Nc3ccc(Cl)cc3)no2)cc1 +527491,O=C(Nc1ccc(Cl)cc1)Nc1ccccc1SCc1cc(=O)[nH]c(=O)[nH]1,401.04806,[M-H]-,20.0,test,O=C(Nc1ccc(Cl)cc1)Nc1ccccc1SCc1cc(=O)[nH]c(=O)[nH]1 +527492,O=C(Nc1ccc(Cl)cc1)Nc1ccccc1SCc1cc(=O)[nH]c(=O)[nH]1,401.04806,[M-H]-,20.0,test,O=C(Nc1ccc(Cl)cc1)Nc1ccccc1SCc1cc(=O)[nH]c(=O)[nH]1 +527493,O=C(Nc1ccc(Cl)cc1)Nc1ccccc1SCc1cc(=O)[nH]c(=O)[nH]1,401.04806,[M-H]-,60.0,test,O=C(Nc1ccc(Cl)cc1)Nc1ccccc1SCc1cc(=O)[nH]c(=O)[nH]1 +527494,O=C(Nc1ccc(Cl)cc1)Nc1ccccc1SCc1cc(=O)[nH]c(=O)[nH]1,401.04806,[M-H]-,30.0,test,O=C(Nc1ccc(Cl)cc1)Nc1ccccc1SCc1cc(=O)[nH]c(=O)[nH]1 +527495,O=C(Nc1ccc(Cl)cc1)Nc1ccccc1SCc1cc(=O)[nH]c(=O)[nH]1,401.04806,[M-H]-,20.0,test,O=C(Nc1ccc(Cl)cc1)Nc1ccccc1SCc1cc(=O)[nH]c(=O)[nH]1 +527496,O=C(Nc1ccc(Cl)cc1)Nc1ccccc1SCc1cc(=O)[nH]c(=O)[nH]1,403.06261,[M+H]+,20.0,test,O=C(Nc1ccc(Cl)cc1)Nc1ccccc1SCc1cc(=O)[nH]c(=O)[nH]1 +527497,O=C(Nc1ccc(Cl)cc1)Nc1ccccc1SCc1cc(=O)[nH]c(=O)[nH]1,403.06261,[M+H]+,20.0,test,O=C(Nc1ccc(Cl)cc1)Nc1ccccc1SCc1cc(=O)[nH]c(=O)[nH]1 +527498,O=C(Nc1ccc(Cl)cc1)Nc1ccccc1SCc1cc(=O)[nH]c(=O)[nH]1,403.06261,[M+H]+,60.0,test,O=C(Nc1ccc(Cl)cc1)Nc1ccccc1SCc1cc(=O)[nH]c(=O)[nH]1 +527499,O=C(Nc1ccc(Cl)cc1)Nc1ccccc1SCc1cc(=O)[nH]c(=O)[nH]1,403.06261,[M+H]+,15.0,test,O=C(Nc1ccc(Cl)cc1)Nc1ccccc1SCc1cc(=O)[nH]c(=O)[nH]1 +527500,O=C(Nc1ccc(Cl)cc1)Nc1ccccc1SCc1cc(=O)[nH]c(=O)[nH]1,403.06261,[M+H]+,20.0,test,O=C(Nc1ccc(Cl)cc1)Nc1ccccc1SCc1cc(=O)[nH]c(=O)[nH]1 +527501,COC(=O)c1ccc(NC(=S)NC(=O)c2ccc(Cn3cc(Cl)cn3)o2)cc1,417.04298,[M-H]-,20.0,test,COC(=O)c1ccc(NC(=S)NC(=O)c2ccc(Cn3cc(Cl)cn3)o2)cc1 +527502,COC(=O)c1ccc(NC(=S)NC(=O)c2ccc(Cn3cc(Cl)cn3)o2)cc1,417.04298,[M-H]-,20.0,test,COC(=O)c1ccc(NC(=S)NC(=O)c2ccc(Cn3cc(Cl)cn3)o2)cc1 +527503,COC(=O)c1ccc(NC(=S)NC(=O)c2ccc(Cn3cc(Cl)cn3)o2)cc1,417.04298,[M-H]-,60.0,test,COC(=O)c1ccc(NC(=S)NC(=O)c2ccc(Cn3cc(Cl)cn3)o2)cc1 +527504,COC(=O)c1ccc(NC(=S)NC(=O)c2ccc(Cn3cc(Cl)cn3)o2)cc1,417.04298,[M-H]-,15.0,test,COC(=O)c1ccc(NC(=S)NC(=O)c2ccc(Cn3cc(Cl)cn3)o2)cc1 +527505,COC(=O)c1ccc(NC(=S)NC(=O)c2ccc(Cn3cc(Cl)cn3)o2)cc1,417.04298,[M-H]-,20.0,test,COC(=O)c1ccc(NC(=S)NC(=O)c2ccc(Cn3cc(Cl)cn3)o2)cc1 +527506,CCOC(=O)C1=C(N)Oc2c(ccc(O)c2)C1c1c(F)cc(F)cc1,346.08964,[M-H]-,20.0,test,CCOC(=O)C1=C(N)Oc2cc(O)ccc2C1c1ccc(F)cc1F +527507,CCOC(=O)C1=C(N)Oc2c(ccc(O)c2)C1c1c(F)cc(F)cc1,346.08964,[M-H]-,20.0,test,CCOC(=O)C1=C(N)Oc2cc(O)ccc2C1c1ccc(F)cc1F +527508,CCOC(=O)C1=C(N)Oc2c(ccc(O)c2)C1c1c(F)cc(F)cc1,346.08964,[M-H]-,60.0,test,CCOC(=O)C1=C(N)Oc2cc(O)ccc2C1c1ccc(F)cc1F +527509,CCOC(=O)C1=C(N)Oc2c(ccc(O)c2)C1c1c(F)cc(F)cc1,346.08964,[M-H]-,30.0,test,CCOC(=O)C1=C(N)Oc2cc(O)ccc2C1c1ccc(F)cc1F +527510,CCOC(=O)C1=C(N)Oc2c(ccc(O)c2)C1c1c(F)cc(F)cc1,346.08964,[M-H]-,20.0,test,CCOC(=O)C1=C(N)Oc2cc(O)ccc2C1c1ccc(F)cc1F +527511,CCOC(=O)C1=C(N)Oc2c(ccc(O)c2)C1c1c(F)cc(F)cc1,346.08964,[M-H]-,60.0,test,CCOC(=O)C1=C(N)Oc2cc(O)ccc2C1c1ccc(F)cc1F +527512,CCOC(=O)C1=C(N)Oc2c(ccc(O)c2)C1c1c(F)cc(F)cc1,346.08964,[M-H]-,30.0,test,CCOC(=O)C1=C(N)Oc2cc(O)ccc2C1c1ccc(F)cc1F +527513,CCOC(=O)C1=C(N)Oc2c(ccc(O)c2)C1c1c(F)cc(F)cc1,346.08964,[M-H]-,20.0,test,CCOC(=O)C1=C(N)Oc2cc(O)ccc2C1c1ccc(F)cc1F +527514,CCOC(=O)C1=C(N)Oc2c(ccc(O)c2)C1c1c(F)cc(F)cc1,348.10419,[M+H]+,20.0,test,CCOC(=O)C1=C(N)Oc2cc(O)ccc2C1c1ccc(F)cc1F +527515,CCOC(=O)C1=C(N)Oc2c(ccc(O)c2)C1c1c(F)cc(F)cc1,348.10419,[M+H]+,20.0,test,CCOC(=O)C1=C(N)Oc2cc(O)ccc2C1c1ccc(F)cc1F +527516,CCOC(=O)C1=C(N)Oc2c(ccc(O)c2)C1c1c(F)cc(F)cc1,348.10419,[M+H]+,60.0,test,CCOC(=O)C1=C(N)Oc2cc(O)ccc2C1c1ccc(F)cc1F +527517,CCOC(=O)C1=C(N)Oc2c(ccc(O)c2)C1c1c(F)cc(F)cc1,348.10419,[M+H]+,30.0,test,CCOC(=O)C1=C(N)Oc2cc(O)ccc2C1c1ccc(F)cc1F +527518,CCOC(=O)C1=C(N)Oc2c(ccc(O)c2)C1c1c(F)cc(F)cc1,348.10419,[M+H]+,20.0,test,CCOC(=O)C1=C(N)Oc2cc(O)ccc2C1c1ccc(F)cc1F +527519,CCOC(=O)C1=C(N)Oc2cc(O)ccc2C1c1ccc(F)cc1F,346.08964,[M-H]-,20.0,test,CCOC(=O)C1=C(N)Oc2cc(O)ccc2C1c1ccc(F)cc1F +527520,CCOC(=O)C1=C(N)Oc2cc(O)ccc2C1c1ccc(F)cc1F,346.08964,[M-H]-,20.0,test,CCOC(=O)C1=C(N)Oc2cc(O)ccc2C1c1ccc(F)cc1F +527521,CCOC(=O)C1=C(N)Oc2cc(O)ccc2C1c1ccc(F)cc1F,346.08964,[M-H]-,60.0,test,CCOC(=O)C1=C(N)Oc2cc(O)ccc2C1c1ccc(F)cc1F +527522,CCOC(=O)C1=C(N)Oc2cc(O)ccc2C1c1ccc(F)cc1F,346.08964,[M-H]-,30.0,test,CCOC(=O)C1=C(N)Oc2cc(O)ccc2C1c1ccc(F)cc1F +527523,CCOC(=O)C1=C(N)Oc2cc(O)ccc2C1c1ccc(F)cc1F,346.08964,[M-H]-,20.0,test,CCOC(=O)C1=C(N)Oc2cc(O)ccc2C1c1ccc(F)cc1F +527524,CCOC(=O)C1=C(N)Oc2cc(O)ccc2C1c1ccc(F)cc1F,348.10419,[M+H]+,20.0,test,CCOC(=O)C1=C(N)Oc2cc(O)ccc2C1c1ccc(F)cc1F +527525,CCOC(=O)C1=C(N)Oc2cc(O)ccc2C1c1ccc(F)cc1F,348.10419,[M+H]+,20.0,test,CCOC(=O)C1=C(N)Oc2cc(O)ccc2C1c1ccc(F)cc1F +527526,CCOC(=O)C1=C(N)Oc2cc(O)ccc2C1c1ccc(F)cc1F,348.10419,[M+H]+,60.0,test,CCOC(=O)C1=C(N)Oc2cc(O)ccc2C1c1ccc(F)cc1F +527527,CCOC(=O)C1=C(N)Oc2cc(O)ccc2C1c1ccc(F)cc1F,348.10419,[M+H]+,30.0,test,CCOC(=O)C1=C(N)Oc2cc(O)ccc2C1c1ccc(F)cc1F +527528,CCOC(=O)C1=C(N)Oc2cc(O)ccc2C1c1ccc(F)cc1F,348.10419,[M+H]+,20.0,test,CCOC(=O)C1=C(N)Oc2cc(O)ccc2C1c1ccc(F)cc1F +527529,O=C(NCCOCCOC(=O)c1cc(F)c(F)cc1)c1cc(F)c(F)cc1,384.08645,[M-H]-,20.0,test,O=C(NCCOCCOC(=O)c1ccc(F)c(F)c1)c1ccc(F)c(F)c1 +527530,O=C(NCCOCCOC(=O)c1cc(F)c(F)cc1)c1cc(F)c(F)cc1,384.08645,[M-H]-,20.0,test,O=C(NCCOCCOC(=O)c1ccc(F)c(F)c1)c1ccc(F)c(F)c1 +527531,O=C(NCCOCCOC(=O)c1cc(F)c(F)cc1)c1cc(F)c(F)cc1,384.08645,[M-H]-,15.0,test,O=C(NCCOCCOC(=O)c1ccc(F)c(F)c1)c1ccc(F)c(F)c1 +527532,O=C(NCCOCCOC(=O)c1cc(F)c(F)cc1)c1cc(F)c(F)cc1,384.08645,[M-H]-,60.0,test,O=C(NCCOCCOC(=O)c1ccc(F)c(F)c1)c1ccc(F)c(F)c1 +527533,O=C(NCCOCCOC(=O)c1cc(F)c(F)cc1)c1cc(F)c(F)cc1,384.08645,[M-H]-,20.0,test,O=C(NCCOCCOC(=O)c1ccc(F)c(F)c1)c1ccc(F)c(F)c1 +527534,O=C(NCCOCCOC(=O)c1cc(F)c(F)cc1)c1cc(F)c(F)cc1,430.09192,[M+FA]-,20.0,test,O=C(NCCOCCOC(=O)c1ccc(F)c(F)c1)c1ccc(F)c(F)c1 +527535,O=C(NCCOCCOC(=O)c1cc(F)c(F)cc1)c1cc(F)c(F)cc1,430.09192,[M+FA]-,20.0,test,O=C(NCCOCCOC(=O)c1ccc(F)c(F)c1)c1ccc(F)c(F)c1 +527536,O=C(NCCOCCOC(=O)c1cc(F)c(F)cc1)c1cc(F)c(F)cc1,430.09192,[M+FA]-,60.0,test,O=C(NCCOCCOC(=O)c1ccc(F)c(F)c1)c1ccc(F)c(F)c1 +527537,O=C(NCCOCCOC(=O)c1cc(F)c(F)cc1)c1cc(F)c(F)cc1,430.09192,[M+FA]-,15.0,test,O=C(NCCOCCOC(=O)c1ccc(F)c(F)c1)c1ccc(F)c(F)c1 +527538,O=C(NCCOCCOC(=O)c1cc(F)c(F)cc1)c1cc(F)c(F)cc1,430.09192,[M+FA]-,20.0,test,O=C(NCCOCCOC(=O)c1ccc(F)c(F)c1)c1ccc(F)c(F)c1 +527539,O=C(NCCOCCOC(=O)c1cc(F)c(F)cc1)c1cc(F)c(F)cc1,386.101,[M+H]+,20.0,test,O=C(NCCOCCOC(=O)c1ccc(F)c(F)c1)c1ccc(F)c(F)c1 +527540,O=C(NCCOCCOC(=O)c1cc(F)c(F)cc1)c1cc(F)c(F)cc1,386.101,[M+H]+,20.0,test,O=C(NCCOCCOC(=O)c1ccc(F)c(F)c1)c1ccc(F)c(F)c1 +527541,O=C(NCCOCCOC(=O)c1cc(F)c(F)cc1)c1cc(F)c(F)cc1,386.101,[M+H]+,60.0,test,O=C(NCCOCCOC(=O)c1ccc(F)c(F)c1)c1ccc(F)c(F)c1 +527542,O=C(NCCOCCOC(=O)c1cc(F)c(F)cc1)c1cc(F)c(F)cc1,386.101,[M+H]+,15.0,test,O=C(NCCOCCOC(=O)c1ccc(F)c(F)c1)c1ccc(F)c(F)c1 +527543,O=C(NCCOCCOC(=O)c1cc(F)c(F)cc1)c1cc(F)c(F)cc1,386.101,[M+H]+,20.0,test,O=C(NCCOCCOC(=O)c1ccc(F)c(F)c1)c1ccc(F)c(F)c1 +527544,COc1ccc(-c2n[nH]c3c2cnc2ccc(OC)cc23)cc1,304.10915,[M-H]-,20.0,test,COc1ccc(-c2n[nH]c3c2cnc2ccc(OC)cc23)cc1 +527545,COc1ccc(-c2n[nH]c3c2cnc2ccc(OC)cc23)cc1,304.10915,[M-H]-,20.0,test,COc1ccc(-c2n[nH]c3c2cnc2ccc(OC)cc23)cc1 +527546,COc1ccc(-c2n[nH]c3c2cnc2ccc(OC)cc23)cc1,304.10915,[M-H]-,45.0,test,COc1ccc(-c2n[nH]c3c2cnc2ccc(OC)cc23)cc1 +527547,COc1ccc(-c2n[nH]c3c2cnc2ccc(OC)cc23)cc1,304.10915,[M-H]-,60.0,test,COc1ccc(-c2n[nH]c3c2cnc2ccc(OC)cc23)cc1 +527548,COc1ccc(-c2n[nH]c3c2cnc2ccc(OC)cc23)cc1,304.10915,[M-H]-,20.0,test,COc1ccc(-c2n[nH]c3c2cnc2ccc(OC)cc23)cc1 +527549,O=C(COc1cccc2ccccc12)N/N=C/c1cccnc1,304.10915,[M-H]-,30.0,test,O=C(COc1cccc2ccccc12)N/N=C/c1cccnc1 +527550,O=C(COc1cccc2ccccc12)N/N=C/c1cccnc1,304.10915,[M-H]-,30.0,test,O=C(COc1cccc2ccccc12)N/N=C/c1cccnc1 +527551,O=C(COc1cccc2ccccc12)N/N=C/c1cccnc1,304.10915,[M-H]-,20.0,test,O=C(COc1cccc2ccccc12)N/N=C/c1cccnc1 +527552,O=C(COc1cccc2ccccc12)N/N=C/c1cccnc1,304.10915,[M-H]-,60.0,test,O=C(COc1cccc2ccccc12)N/N=C/c1cccnc1 +527553,O=C(COc1cccc2ccccc12)N/N=C/c1cccnc1,304.10915,[M-H]-,30.0,test,O=C(COc1cccc2ccccc12)N/N=C/c1cccnc1 +527554,O=C(N/N=C/c1ccoc1)c1cc(C2CC2)nc2ccccc12,304.10915,[M-H]-,20.0,test,O=C(N/N=C/c1ccoc1)c1cc(C2CC2)nc2ccccc12 +527555,O=C(N/N=C/c1ccoc1)c1cc(C2CC2)nc2ccccc12,304.10915,[M-H]-,20.0,test,O=C(N/N=C/c1ccoc1)c1cc(C2CC2)nc2ccccc12 +527556,O=C(N/N=C/c1ccoc1)c1cc(C2CC2)nc2ccccc12,304.10915,[M-H]-,60.0,test,O=C(N/N=C/c1ccoc1)c1cc(C2CC2)nc2ccccc12 +527557,O=C(N/N=C/c1ccoc1)c1cc(C2CC2)nc2ccccc12,304.10915,[M-H]-,30.0,test,O=C(N/N=C/c1ccoc1)c1cc(C2CC2)nc2ccccc12 +527558,O=C(N/N=C/c1ccoc1)c1cc(C2CC2)nc2ccccc12,304.10915,[M-H]-,20.0,test,O=C(N/N=C/c1ccoc1)c1cc(C2CC2)nc2ccccc12 +527559,O=C(N/N=C/c1ccoc1)c1cc(C2CC2)nc2ccccc12,304.10915,[M-H]-,20.0,test,O=C(N/N=C/c1ccoc1)c1cc(C2CC2)nc2ccccc12 +527560,O=C(N/N=C/c1ccoc1)c1cc(C2CC2)nc2ccccc12,304.10915,[M-H]-,30.0,test,O=C(N/N=C/c1ccoc1)c1cc(C2CC2)nc2ccccc12 +527561,O=C(N/N=C/c1ccoc1)c1cc(C2CC2)nc2ccccc12,304.10915,[M-H]-,60.0,test,O=C(N/N=C/c1ccoc1)c1cc(C2CC2)nc2ccccc12 +527562,O=C(N/N=C/c1ccoc1)c1cc(C2CC2)nc2ccccc12,340.08583,[M+Cl]-,15.0,test,O=C(N/N=C/c1ccoc1)c1cc(C2CC2)nc2ccccc12 +527563,O=C(N/N=C/c1ccoc1)c1cc(C2CC2)nc2ccccc12,340.08583,[M+Cl]-,15.0,test,O=C(N/N=C/c1ccoc1)c1cc(C2CC2)nc2ccccc12 +527564,O=C(N/N=C/c1ccoc1)c1cc(C2CC2)nc2ccccc12,340.08583,[M+Cl]-,60.0,test,O=C(N/N=C/c1ccoc1)c1cc(C2CC2)nc2ccccc12 +527565,O=C(COc1cccc2ccccc12)N/N=C/c1cccnc1,306.1237,[M+H]+,20.0,test,O=C(COc1cccc2ccccc12)N/N=C/c1cccnc1 +527566,O=C(COc1cccc2ccccc12)N/N=C/c1cccnc1,306.1237,[M+H]+,20.0,test,O=C(COc1cccc2ccccc12)N/N=C/c1cccnc1 +527567,O=C(COc1cccc2ccccc12)N/N=C/c1cccnc1,306.1237,[M+H]+,60.0,test,O=C(COc1cccc2ccccc12)N/N=C/c1cccnc1 +527568,O=C(COc1cccc2ccccc12)N/N=C/c1cccnc1,306.1237,[M+H]+,30.0,test,O=C(COc1cccc2ccccc12)N/N=C/c1cccnc1 +527569,O=C(COc1cccc2ccccc12)N/N=C/c1cccnc1,306.1237,[M+H]+,20.0,test,O=C(COc1cccc2ccccc12)N/N=C/c1cccnc1 +527570,O=C(COc1cccc2ccccc12)N/N=C/c1cccnc1,306.1237,[M+H]+,60.0,test,O=C(COc1cccc2ccccc12)N/N=C/c1cccnc1 +527571,O=C(COc1cccc2ccccc12)N/N=C/c1cccnc1,306.1237,[M+H]+,30.0,test,O=C(COc1cccc2ccccc12)N/N=C/c1cccnc1 +527572,O=C(COc1cccc2ccccc12)N/N=C/c1cccnc1,306.1237,[M+H]+,20.0,test,O=C(COc1cccc2ccccc12)N/N=C/c1cccnc1 +527573,O=C(N/N=C/c1ccoc1)c1cc(C2CC2)nc2ccccc12,306.1237,[M+H]+,20.0,test,O=C(N/N=C/c1ccoc1)c1cc(C2CC2)nc2ccccc12 +527574,O=C(N/N=C/c1ccoc1)c1cc(C2CC2)nc2ccccc12,306.1237,[M+H]+,20.0,test,O=C(N/N=C/c1ccoc1)c1cc(C2CC2)nc2ccccc12 +527575,O=C(N/N=C/c1ccoc1)c1cc(C2CC2)nc2ccccc12,306.1237,[M+H]+,45.0,test,O=C(N/N=C/c1ccoc1)c1cc(C2CC2)nc2ccccc12 +527576,O=C(N/N=C/c1ccoc1)c1cc(C2CC2)nc2ccccc12,306.1237,[M+H]+,60.0,test,O=C(N/N=C/c1ccoc1)c1cc(C2CC2)nc2ccccc12 +527577,O=C(N/N=C/c1ccoc1)c1cc(C2CC2)nc2ccccc12,306.1237,[M+H]+,20.0,test,O=C(N/N=C/c1ccoc1)c1cc(C2CC2)nc2ccccc12 +527578,O=C(N/N=C/c1ccoc1)c1cc(C2CC2)nc2ccccc12,306.1237,[M+H]+,60.0,test,O=C(N/N=C/c1ccoc1)c1cc(C2CC2)nc2ccccc12 +527579,O=C(N/N=C/c1ccoc1)c1cc(C2CC2)nc2ccccc12,306.1237,[M+H]+,45.0,test,O=C(N/N=C/c1ccoc1)c1cc(C2CC2)nc2ccccc12 +527580,O=C(N/N=C/c1ccoc1)c1cc(C2CC2)nc2ccccc12,306.1237,[M+H]+,20.0,test,O=C(N/N=C/c1ccoc1)c1cc(C2CC2)nc2ccccc12 +527581,COC(=O)c1c(-c2ccccc2)nc2n(C)c3ccccc3n12,306.1237,[M+H]+,20.0,test,COC(=O)c1c(-c2ccccc2)nc2n(C)c3ccccc3n12 +527582,COC(=O)c1c(-c2ccccc2)nc2n(C)c3ccccc3n12,306.1237,[M+H]+,20.0,test,COC(=O)c1c(-c2ccccc2)nc2n(C)c3ccccc3n12 +527583,COC(=O)c1c(-c2ccccc2)nc2n(C)c3ccccc3n12,306.1237,[M+H]+,45.0,test,COC(=O)c1c(-c2ccccc2)nc2n(C)c3ccccc3n12 +527584,COC(=O)c1c(-c2ccccc2)nc2n(C)c3ccccc3n12,306.1237,[M+H]+,60.0,test,COC(=O)c1c(-c2ccccc2)nc2n(C)c3ccccc3n12 +527585,COC(=O)c1c(-c2ccccc2)nc2n(C)c3ccccc3n12,306.1237,[M+H]+,20.0,test,COC(=O)c1c(-c2ccccc2)nc2n(C)c3ccccc3n12 +527586,COC(=O)c1c(-c2ccccc2)nc2n(C)c3ccccc3n12,306.1237,[M+H]+,45.0,test,COC(=O)c1c(-c2ccccc2)nc2n(C)c3ccccc3n12 +527587,COC(=O)c1c(-c2ccccc2)nc2n(C)c3ccccc3n12,306.1237,[M+H]+,60.0,test,COC(=O)c1c(-c2ccccc2)nc2n(C)c3ccccc3n12 +527588,COC(=O)c1c(-c2ccccc2)nc2n(C)c3ccccc3n12,306.1237,[M+H]+,20.0,test,COC(=O)c1c(-c2ccccc2)nc2n(C)c3ccccc3n12 +527589,Cc1cc2n(n1)C(c1ccc3c(c1)OCO3)Nc1ccccc1-2,306.1237,[M+H]+,20.0,test,Cc1cc2n(n1)C(c1ccc3c(c1)OCO3)Nc1ccccc1-2 +527590,Cc1cc2n(n1)C(c1ccc3c(c1)OCO3)Nc1ccccc1-2,306.1237,[M+H]+,20.0,test,Cc1cc2n(n1)C(c1ccc3c(c1)OCO3)Nc1ccccc1-2 +527591,Cc1cc2n(n1)C(c1ccc3c(c1)OCO3)Nc1ccccc1-2,306.1237,[M+H]+,45.0,test,Cc1cc2n(n1)C(c1ccc3c(c1)OCO3)Nc1ccccc1-2 +527592,Cc1cc2n(n1)C(c1ccc3c(c1)OCO3)Nc1ccccc1-2,306.1237,[M+H]+,60.0,test,Cc1cc2n(n1)C(c1ccc3c(c1)OCO3)Nc1ccccc1-2 +527593,Cc1cc2n(n1)C(c1ccc3c(c1)OCO3)Nc1ccccc1-2,306.1237,[M+H]+,20.0,test,Cc1cc2n(n1)C(c1ccc3c(c1)OCO3)Nc1ccccc1-2 +527594,Cc1cc2n(n1)C(c1ccc3c(c1)OCO3)Nc1ccccc1-2,306.1237,[M+H]+,45.0,test,Cc1cc2n(n1)C(c1ccc3c(c1)OCO3)Nc1ccccc1-2 +527595,Cc1cc2n(n1)C(c1ccc3c(c1)OCO3)Nc1ccccc1-2,306.1237,[M+H]+,60.0,test,Cc1cc2n(n1)C(c1ccc3c(c1)OCO3)Nc1ccccc1-2 +527596,Cc1cc2n(n1)C(c1ccc3c(c1)OCO3)Nc1ccccc1-2,306.1237,[M+H]+,20.0,test,Cc1cc2n(n1)C(c1ccc3c(c1)OCO3)Nc1ccccc1-2 +527597,COc1ccc(-c2ccnc(-c3ccc(C(N)=O)cc3)n2)cc1,306.1237,[M+H]+,20.0,test,COc1ccc(-c2ccnc(-c3ccc(C(N)=O)cc3)n2)cc1 +527598,COc1ccc(-c2ccnc(-c3ccc(C(N)=O)cc3)n2)cc1,306.1237,[M+H]+,20.0,test,COc1ccc(-c2ccnc(-c3ccc(C(N)=O)cc3)n2)cc1 +527599,COc1ccc(-c2ccnc(-c3ccc(C(N)=O)cc3)n2)cc1,306.1237,[M+H]+,45.0,test,COc1ccc(-c2ccnc(-c3ccc(C(N)=O)cc3)n2)cc1 +527600,COc1ccc(-c2ccnc(-c3ccc(C(N)=O)cc3)n2)cc1,306.1237,[M+H]+,60.0,test,COc1ccc(-c2ccnc(-c3ccc(C(N)=O)cc3)n2)cc1 +527601,COc1ccc(-c2ccnc(-c3ccc(C(N)=O)cc3)n2)cc1,306.1237,[M+H]+,20.0,test,COc1ccc(-c2ccnc(-c3ccc(C(N)=O)cc3)n2)cc1 +527602,COc1ccc(-c2ccnc(-c3ccc(C(N)=O)cc3)n2)cc1,306.1237,[M+H]+,60.0,test,COc1ccc(-c2ccnc(-c3ccc(C(N)=O)cc3)n2)cc1 +527603,COc1ccc(-c2ccnc(-c3ccc(C(N)=O)cc3)n2)cc1,306.1237,[M+H]+,45.0,test,COc1ccc(-c2ccnc(-c3ccc(C(N)=O)cc3)n2)cc1 +527604,COc1ccc(-c2ccnc(-c3ccc(C(N)=O)cc3)n2)cc1,306.1237,[M+H]+,20.0,test,COc1ccc(-c2ccnc(-c3ccc(C(N)=O)cc3)n2)cc1 +527605,COc1ccc(Cn2cc(C(=O)O)c(=O)c3ccccc32)cc1,310.10738,[M+H]+,20.0,test,COc1ccc(Cn2cc(C(=O)O)c(=O)c3ccccc32)cc1 +527606,COc1ccc(Cn2cc(C(=O)O)c(=O)c3ccccc32)cc1,310.10738,[M+H]+,20.0,test,COc1ccc(Cn2cc(C(=O)O)c(=O)c3ccccc32)cc1 +527607,COc1ccc(Cn2cc(C(=O)O)c(=O)c3ccccc32)cc1,310.10738,[M+H]+,60.0,test,COc1ccc(Cn2cc(C(=O)O)c(=O)c3ccccc32)cc1 +527608,COc1ccc(Cn2cc(C(=O)O)c(=O)c3ccccc32)cc1,310.10738,[M+H]+,15.0,test,COc1ccc(Cn2cc(C(=O)O)c(=O)c3ccccc32)cc1 +527609,COc1ccc(Cn2cc(C(=O)O)c(=O)c3ccccc32)cc1,310.10738,[M+H]+,20.0,test,COc1ccc(Cn2cc(C(=O)O)c(=O)c3ccccc32)cc1 +527610,CN(Cc1ccccc1)c1cc2c(cc1)cc(C(=O)O)c(=O)o2,292.09682,[M+H-H2O]+,20.0,test,CN(Cc1ccccc1)c1ccc2cc(C(=O)O)c(=O)oc2c1 +527611,CN(Cc1ccccc1)c1cc2c(cc1)cc(C(=O)O)c(=O)o2,292.09682,[M+H-H2O]+,20.0,test,CN(Cc1ccccc1)c1ccc2cc(C(=O)O)c(=O)oc2c1 +527612,CN(Cc1ccccc1)c1cc2c(cc1)cc(C(=O)O)c(=O)o2,292.09682,[M+H-H2O]+,60.0,test,CN(Cc1ccccc1)c1ccc2cc(C(=O)O)c(=O)oc2c1 +527613,CN(Cc1ccccc1)c1cc2c(cc1)cc(C(=O)O)c(=O)o2,292.09682,[M+H-H2O]+,20.0,test,CN(Cc1ccccc1)c1ccc2cc(C(=O)O)c(=O)oc2c1 +527614,CN(Cc1ccccc1)c1cc2c(cc1)cc(C(=O)O)c(=O)o2,292.09682,[M+H-H2O]+,45.0,test,CN(Cc1ccccc1)c1ccc2cc(C(=O)O)c(=O)oc2c1 +527615,CN(Cc1ccccc1)c1cc2c(cc1)cc(C(=O)O)c(=O)o2,310.10738,[M+H]+,20.0,test,CN(Cc1ccccc1)c1ccc2cc(C(=O)O)c(=O)oc2c1 +527616,CN(Cc1ccccc1)c1cc2c(cc1)cc(C(=O)O)c(=O)o2,310.10738,[M+H]+,20.0,test,CN(Cc1ccccc1)c1ccc2cc(C(=O)O)c(=O)oc2c1 +527617,CN(Cc1ccccc1)c1cc2c(cc1)cc(C(=O)O)c(=O)o2,310.10738,[M+H]+,60.0,test,CN(Cc1ccccc1)c1ccc2cc(C(=O)O)c(=O)oc2c1 +527618,CN(Cc1ccccc1)c1cc2c(cc1)cc(C(=O)O)c(=O)o2,310.10738,[M+H]+,20.0,test,CN(Cc1ccccc1)c1ccc2cc(C(=O)O)c(=O)oc2c1 +527619,CN(Cc1ccccc1)c1cc2c(cc1)cc(C(=O)O)c(=O)o2,310.10738,[M+H]+,45.0,test,CN(Cc1ccccc1)c1ccc2cc(C(=O)O)c(=O)oc2c1 +527620,CN(Cc1ccccc1)c1cc2c(cc1)cc(C(=O)O)c(=O)o2,332.08933,[M+Na]+,20.0,test,CN(Cc1ccccc1)c1ccc2cc(C(=O)O)c(=O)oc2c1 +527621,CN(Cc1ccccc1)c1cc2c(cc1)cc(C(=O)O)c(=O)o2,332.08933,[M+Na]+,20.0,test,CN(Cc1ccccc1)c1ccc2cc(C(=O)O)c(=O)oc2c1 +527622,CC(=O)CC(c1ccccc1)c1c(O)c2ncccc2oc1=O,308.09283,[M-H]-,20.0,test,CC(=O)CC(c1ccccc1)c1c(O)c2ncccc2oc1=O +527623,CC(=O)CC(c1ccccc1)c1c(O)c2ncccc2oc1=O,308.09283,[M-H]-,20.0,test,CC(=O)CC(c1ccccc1)c1c(O)c2ncccc2oc1=O +527624,CC(=O)CC(c1ccccc1)c1c(O)c2ncccc2oc1=O,308.09283,[M-H]-,45.0,test,CC(=O)CC(c1ccccc1)c1c(O)c2ncccc2oc1=O +527625,CC(=O)CC(c1ccccc1)c1c(O)c2ncccc2oc1=O,308.09283,[M-H]-,60.0,test,CC(=O)CC(c1ccccc1)c1c(O)c2ncccc2oc1=O +527626,CC(=O)CC(c1ccccc1)c1c(O)c2ncccc2oc1=O,308.09283,[M-H]-,20.0,test,CC(=O)CC(c1ccccc1)c1c(O)c2ncccc2oc1=O +527627,CC(=O)CC(c1ccccc1)c1c(O)c2ncccc2oc1=O,308.09283,[M-H]-,20.0,test,CC(=O)CC(c1ccccc1)c1c(O)c2ncccc2oc1=O +527628,CC(=O)CC(c1ccccc1)c1c(O)c2ncccc2oc1=O,308.09283,[M-H]-,45.0,test,CC(=O)CC(c1ccccc1)c1c(O)c2ncccc2oc1=O +527629,CC(=O)CC(c1ccccc1)c1c(O)c2ncccc2oc1=O,308.09283,[M-H]-,60.0,test,CC(=O)CC(c1ccccc1)c1c(O)c2ncccc2oc1=O +527630,COc1cc2[nH]cc(C(=O)c3ccccc3)c(=O)c2cc1OC,308.09283,[M-H]-,20.0,test,COc1cc2[nH]cc(C(=O)c3ccccc3)c(=O)c2cc1OC +527631,COc1cc2[nH]cc(C(=O)c3ccccc3)c(=O)c2cc1OC,308.09283,[M-H]-,20.0,test,COc1cc2[nH]cc(C(=O)c3ccccc3)c(=O)c2cc1OC +527632,COc1cc2[nH]cc(C(=O)c3ccccc3)c(=O)c2cc1OC,308.09283,[M-H]-,45.0,test,COc1cc2[nH]cc(C(=O)c3ccccc3)c(=O)c2cc1OC +527633,COc1cc2[nH]cc(C(=O)c3ccccc3)c(=O)c2cc1OC,308.09283,[M-H]-,60.0,test,COc1cc2[nH]cc(C(=O)c3ccccc3)c(=O)c2cc1OC +527634,COc1cc2[nH]cc(C(=O)c3ccccc3)c(=O)c2cc1OC,308.09283,[M-H]-,20.0,test,COc1cc2[nH]cc(C(=O)c3ccccc3)c(=O)c2cc1OC +527635,COc1cc2[nH]cc(C(=O)c3ccccc3)c(=O)c2cc1OC,308.09283,[M-H]-,60.0,test,COc1cc2[nH]cc(C(=O)c3ccccc3)c(=O)c2cc1OC +527636,COc1cc2[nH]cc(C(=O)c3ccccc3)c(=O)c2cc1OC,308.09283,[M-H]-,45.0,test,COc1cc2[nH]cc(C(=O)c3ccccc3)c(=O)c2cc1OC +527637,COc1cc2[nH]cc(C(=O)c3ccccc3)c(=O)c2cc1OC,308.09283,[M-H]-,20.0,test,COc1cc2[nH]cc(C(=O)c3ccccc3)c(=O)c2cc1OC +527638,COc1cc(OC)c2c(=O)c(C(=O)c3ccccc3)c[nH]c2c1,308.09283,[M-H]-,20.0,test,COc1cc(OC)c2c(=O)c(C(=O)c3ccccc3)c[nH]c2c1 +527639,COc1cc(OC)c2c(=O)c(C(=O)c3ccccc3)c[nH]c2c1,308.09283,[M-H]-,20.0,test,COc1cc(OC)c2c(=O)c(C(=O)c3ccccc3)c[nH]c2c1 +527640,COc1cc(OC)c2c(=O)c(C(=O)c3ccccc3)c[nH]c2c1,308.09283,[M-H]-,45.0,test,COc1cc(OC)c2c(=O)c(C(=O)c3ccccc3)c[nH]c2c1 +527641,COc1cc(OC)c2c(=O)c(C(=O)c3ccccc3)c[nH]c2c1,308.09283,[M-H]-,60.0,test,COc1cc(OC)c2c(=O)c(C(=O)c3ccccc3)c[nH]c2c1 +527642,COc1cc(OC)c2c(=O)c(C(=O)c3ccccc3)c[nH]c2c1,308.09283,[M-H]-,20.0,test,COc1cc(OC)c2c(=O)c(C(=O)c3ccccc3)c[nH]c2c1 +527643,COc1cc(OC)c2c(=O)c(C(=O)c3ccccc3)c[nH]c2c1,308.09283,[M-H]-,45.0,test,COc1cc(OC)c2c(=O)c(C(=O)c3ccccc3)c[nH]c2c1 +527644,COc1cc(OC)c2c(=O)c(C(=O)c3ccccc3)c[nH]c2c1,308.09283,[M-H]-,20.0,test,COc1cc(OC)c2c(=O)c(C(=O)c3ccccc3)c[nH]c2c1 +527645,COc1cc(OC)c2c(=O)c(C(=O)c3ccccc3)c[nH]c2c1,308.09283,[M-H]-,60.0,test,COc1cc(OC)c2c(=O)c(C(=O)c3ccccc3)c[nH]c2c1 +527646,COc1cc(OC)c2c(=O)c(C(=O)c3ccccc3)c[nH]c2c1,344.06951,[M+Cl]-,20.0,test,COc1cc(OC)c2c(=O)c(C(=O)c3ccccc3)c[nH]c2c1 +527647,COc1cc(OC)c2c(=O)c(C(=O)c3ccccc3)c[nH]c2c1,344.06951,[M+Cl]-,20.0,test,COc1cc(OC)c2c(=O)c(C(=O)c3ccccc3)c[nH]c2c1 +527648,COc1cc(OC)c2c(=O)c(C(=O)c3ccccc3)c[nH]c2c1,344.06951,[M+Cl]-,60.0,test,COc1cc(OC)c2c(=O)c(C(=O)c3ccccc3)c[nH]c2c1 +527649,CCOC(=O)c1cc(Oc2ccccc2)c2ccccn2c1=O,310.10738,[M+H]+,20.0,test,CCOC(=O)c1cc(Oc2ccccc2)c2ccccn2c1=O +527650,CCOC(=O)c1cc(Oc2ccccc2)c2ccccn2c1=O,310.10738,[M+H]+,20.0,test,CCOC(=O)c1cc(Oc2ccccc2)c2ccccn2c1=O +527651,CCOC(=O)c1cc(Oc2ccccc2)c2ccccn2c1=O,310.10738,[M+H]+,60.0,test,CCOC(=O)c1cc(Oc2ccccc2)c2ccccn2c1=O +527652,CCOC(=O)c1cc(Oc2ccccc2)c2ccccn2c1=O,310.10738,[M+H]+,15.0,test,CCOC(=O)c1cc(Oc2ccccc2)c2ccccn2c1=O +527653,CCOC(=O)c1cc(Oc2ccccc2)c2ccccn2c1=O,310.10738,[M+H]+,20.0,test,CCOC(=O)c1cc(Oc2ccccc2)c2ccccn2c1=O +527654,COC(=O)c1nc(C)c2cc(Oc3ccccc3)ccc2c1O,310.10738,[M+H]+,20.0,test,COC(=O)c1nc(C)c2cc(Oc3ccccc3)ccc2c1O +527655,COC(=O)c1nc(C)c2cc(Oc3ccccc3)ccc2c1O,310.10738,[M+H]+,20.0,test,COC(=O)c1nc(C)c2cc(Oc3ccccc3)ccc2c1O +527656,COC(=O)c1nc(C)c2cc(Oc3ccccc3)ccc2c1O,310.10738,[M+H]+,60.0,test,COC(=O)c1nc(C)c2cc(Oc3ccccc3)ccc2c1O +527657,COC(=O)c1nc(C)c2cc(Oc3ccccc3)ccc2c1O,310.10738,[M+H]+,30.0,test,COC(=O)c1nc(C)c2cc(Oc3ccccc3)ccc2c1O +527658,COC(=O)c1nc(C)c2cc(Oc3ccccc3)ccc2c1O,310.10738,[M+H]+,20.0,test,COC(=O)c1nc(C)c2cc(Oc3ccccc3)ccc2c1O +527659,COC(=O)c1nc(C)c2cc(Oc3ccccc3)ccc2c1O,310.10738,[M+H]+,60.0,test,COC(=O)c1nc(C)c2cc(Oc3ccccc3)ccc2c1O +527660,COC(=O)c1nc(C)c2cc(Oc3ccccc3)ccc2c1O,310.10738,[M+H]+,30.0,test,COC(=O)c1nc(C)c2cc(Oc3ccccc3)ccc2c1O +527661,COC(=O)c1nc(C)c2cc(Oc3ccccc3)ccc2c1O,310.10738,[M+H]+,20.0,test,COC(=O)c1nc(C)c2cc(Oc3ccccc3)ccc2c1O +527662,COc1cc(OC)c2c(=O)c(C(=O)c3ccccc3)c[nH]c2c1,310.10738,[M+H]+,20.0,test,COc1cc(OC)c2c(=O)c(C(=O)c3ccccc3)c[nH]c2c1 +527663,COc1cc(OC)c2c(=O)c(C(=O)c3ccccc3)c[nH]c2c1,310.10738,[M+H]+,20.0,test,COc1cc(OC)c2c(=O)c(C(=O)c3ccccc3)c[nH]c2c1 +527664,COc1cc(OC)c2c(=O)c(C(=O)c3ccccc3)c[nH]c2c1,310.10738,[M+H]+,45.0,test,COc1cc(OC)c2c(=O)c(C(=O)c3ccccc3)c[nH]c2c1 +527665,COc1cc(OC)c2c(=O)c(C(=O)c3ccccc3)c[nH]c2c1,310.10738,[M+H]+,60.0,test,COc1cc(OC)c2c(=O)c(C(=O)c3ccccc3)c[nH]c2c1 +527666,COc1cc(OC)c2c(=O)c(C(=O)c3ccccc3)c[nH]c2c1,310.10738,[M+H]+,20.0,test,COc1cc(OC)c2c(=O)c(C(=O)c3ccccc3)c[nH]c2c1 +527667,COc1cc(OC)c2c(=O)c(C(=O)c3ccccc3)c[nH]c2c1,310.10738,[M+H]+,20.0,test,COc1cc(OC)c2c(=O)c(C(=O)c3ccccc3)c[nH]c2c1 +527668,COc1cc(OC)c2c(=O)c(C(=O)c3ccccc3)c[nH]c2c1,310.10738,[M+H]+,45.0,test,COc1cc(OC)c2c(=O)c(C(=O)c3ccccc3)c[nH]c2c1 +527669,COc1cc(OC)c2c(=O)c(C(=O)c3ccccc3)c[nH]c2c1,310.10738,[M+H]+,60.0,test,COc1cc(OC)c2c(=O)c(C(=O)c3ccccc3)c[nH]c2c1 +527670,COC(=O)c1ccccc1NC(=O)c1oc2ccccc2c1C,310.10738,[M+H]+,20.0,test,COC(=O)c1ccccc1NC(=O)c1oc2ccccc2c1C +527671,COC(=O)c1ccccc1NC(=O)c1oc2ccccc2c1C,310.10738,[M+H]+,20.0,test,COC(=O)c1ccccc1NC(=O)c1oc2ccccc2c1C +527672,COC(=O)c1ccccc1NC(=O)c1oc2ccccc2c1C,310.10738,[M+H]+,60.0,test,COC(=O)c1ccccc1NC(=O)c1oc2ccccc2c1C +527673,COC(=O)c1ccccc1NC(=O)c1oc2ccccc2c1C,310.10738,[M+H]+,60.0,test,COC(=O)c1ccccc1NC(=O)c1oc2ccccc2c1C +527674,COc1cc2[nH]cc(C(=O)c3ccccc3)c(=O)c2cc1OC,310.10738,[M+H]+,20.0,test,COc1cc2[nH]cc(C(=O)c3ccccc3)c(=O)c2cc1OC +527675,COc1cc2[nH]cc(C(=O)c3ccccc3)c(=O)c2cc1OC,310.10738,[M+H]+,20.0,test,COc1cc2[nH]cc(C(=O)c3ccccc3)c(=O)c2cc1OC +527676,COc1cc2[nH]cc(C(=O)c3ccccc3)c(=O)c2cc1OC,310.10738,[M+H]+,60.0,test,COc1cc2[nH]cc(C(=O)c3ccccc3)c(=O)c2cc1OC +527677,COc1cc2[nH]cc(C(=O)c3ccccc3)c(=O)c2cc1OC,310.10738,[M+H]+,15.0,test,COc1cc2[nH]cc(C(=O)c3ccccc3)c(=O)c2cc1OC +527678,COc1cc2[nH]cc(C(=O)c3ccccc3)c(=O)c2cc1OC,310.10738,[M+H]+,20.0,test,COc1cc2[nH]cc(C(=O)c3ccccc3)c(=O)c2cc1OC +527679,COc1ccc(C(=O)Oc2cc(=O)n(C)c3ccccc23)cc1,310.10738,[M+H]+,20.0,test,COc1ccc(C(=O)Oc2cc(=O)n(C)c3ccccc23)cc1 +527680,COc1ccc(C(=O)Oc2cc(=O)n(C)c3ccccc23)cc1,310.10738,[M+H]+,20.0,test,COc1ccc(C(=O)Oc2cc(=O)n(C)c3ccccc23)cc1 +527681,COc1ccc(C(=O)Oc2cc(=O)n(C)c3ccccc23)cc1,310.10738,[M+H]+,30.0,test,COc1ccc(C(=O)Oc2cc(=O)n(C)c3ccccc23)cc1 +527682,COc1ccc(C(=O)Oc2cc(=O)n(C)c3ccccc23)cc1,310.10738,[M+H]+,60.0,test,COc1ccc(C(=O)Oc2cc(=O)n(C)c3ccccc23)cc1 +527683,COc1ccc(C(=O)Oc2cc(=O)n(C)c3ccccc23)cc1,310.10738,[M+H]+,15.0,test,COc1ccc(C(=O)Oc2cc(=O)n(C)c3ccccc23)cc1 +527684,COc1ccc(C(=O)Oc2cc(=O)n(C)c3ccccc23)cc1,310.10738,[M+H]+,20.0,test,COc1ccc(C(=O)Oc2cc(=O)n(C)c3ccccc23)cc1 +527685,COc1ccc(C(=O)Oc2cc(=O)n(C)c3ccccc23)cc1,310.10738,[M+H]+,60.0,test,COc1ccc(C(=O)Oc2cc(=O)n(C)c3ccccc23)cc1 +527686,COc1ccc(C(=O)Oc2cc(=O)n(C)c3ccccc23)cc1,310.10738,[M+H]+,20.0,test,COc1ccc(C(=O)Oc2cc(=O)n(C)c3ccccc23)cc1 +527687,CC(=O)CC(c1ccccc1)c1c(O)c2ncccc2oc1=O,310.10738,[M+H]+,20.0,test,CC(=O)CC(c1ccccc1)c1c(O)c2ncccc2oc1=O +527688,CC(=O)CC(c1ccccc1)c1c(O)c2ncccc2oc1=O,310.10738,[M+H]+,20.0,test,CC(=O)CC(c1ccccc1)c1c(O)c2ncccc2oc1=O +527689,CC(=O)CC(c1ccccc1)c1c(O)c2ncccc2oc1=O,310.10738,[M+H]+,60.0,test,CC(=O)CC(c1ccccc1)c1c(O)c2ncccc2oc1=O +527690,CC(=O)CC(c1ccccc1)c1c(O)c2ncccc2oc1=O,310.10738,[M+H]+,15.0,test,CC(=O)CC(c1ccccc1)c1c(O)c2ncccc2oc1=O +527691,CC(=O)CC(c1ccccc1)c1c(O)c2ncccc2oc1=O,310.10738,[M+H]+,20.0,test,CC(=O)CC(c1ccccc1)c1c(O)c2ncccc2oc1=O +527692,CC(=O)CC(c1ccccc1)c1c(O)c2ncccc2oc1=O,310.10738,[M+H]+,60.0,test,CC(=O)CC(c1ccccc1)c1c(O)c2ncccc2oc1=O +527693,CC(=O)CC(c1ccccc1)c1c(O)c2ncccc2oc1=O,310.10738,[M+H]+,20.0,test,CC(=O)CC(c1ccccc1)c1c(O)c2ncccc2oc1=O +527694,CC(=O)CC(c1ccccc1)c1c(O)c2ncccc2oc1=O,310.10738,[M+H]+,15.0,test,CC(=O)CC(c1ccccc1)c1c(O)c2ncccc2oc1=O +527695,COc1cccc2c(=O)cc(-c3ccc4c(c3)OCO4)n(C)c12,310.10738,[M+H]+,20.0,test,COc1cccc2c(=O)cc(-c3ccc4c(c3)OCO4)n(C)c12 +527696,COc1cccc2c(=O)cc(-c3ccc4c(c3)OCO4)n(C)c12,310.10738,[M+H]+,20.0,test,COc1cccc2c(=O)cc(-c3ccc4c(c3)OCO4)n(C)c12 +527697,COc1cccc2c(=O)cc(-c3ccc4c(c3)OCO4)n(C)c12,310.10738,[M+H]+,60.0,test,COc1cccc2c(=O)cc(-c3ccc4c(c3)OCO4)n(C)c12 +527698,COc1cccc2c(=O)cc(-c3ccc4c(c3)OCO4)n(C)c12,310.10738,[M+H]+,20.0,test,COc1cccc2c(=O)cc(-c3ccc4c(c3)OCO4)n(C)c12 +527699,COc1cccc2c(=O)cc(-c3ccc4c(c3)OCO4)n(C)c12,310.10738,[M+H]+,60.0,test,COc1cccc2c(=O)cc(-c3ccc4c(c3)OCO4)n(C)c12 +527700,COc1cccc2c(=O)cc(-c3ccc4c(c3)OCO4)n(C)c12,310.10738,[M+H]+,20.0,test,COc1cccc2c(=O)cc(-c3ccc4c(c3)OCO4)n(C)c12 +527701,O=C(Cc1cccc(C(F)(F)F)c1)N1CCC(Oc2ccc(Br)cn2)C1,429.042,[M+H]+,20.0,test,O=C(Cc1cccc(C(F)(F)F)c1)N1CCC(Oc2ccc(Br)cn2)C1 +527702,O=C(Cc1cccc(C(F)(F)F)c1)N1CCC(Oc2ccc(Br)cn2)C1,429.042,[M+H]+,20.0,test,O=C(Cc1cccc(C(F)(F)F)c1)N1CCC(Oc2ccc(Br)cn2)C1 +527703,O=C(Cc1cccc(C(F)(F)F)c1)N1CCC(Oc2ccc(Br)cn2)C1,429.042,[M+H]+,60.0,test,O=C(Cc1cccc(C(F)(F)F)c1)N1CCC(Oc2ccc(Br)cn2)C1 +527704,O=C(Cc1cccc(C(F)(F)F)c1)N1CCC(Oc2ccc(Br)cn2)C1,429.042,[M+H]+,30.0,test,O=C(Cc1cccc(C(F)(F)F)c1)N1CCC(Oc2ccc(Br)cn2)C1 +527705,O=C(Cc1cccc(C(F)(F)F)c1)N1CCC(Oc2ccc(Br)cn2)C1,429.042,[M+H]+,20.0,test,O=C(Cc1cccc(C(F)(F)F)c1)N1CCC(Oc2ccc(Br)cn2)C1 +527706,O=C(Cc1cccc(C(F)(F)F)c1)N1CCC(Oc2ccc(Br)cn2)C1,429.042,[M+H]+,30.0,test,O=C(Cc1cccc(C(F)(F)F)c1)N1CCC(Oc2ccc(Br)cn2)C1 +527707,O=C(Cc1cccc(C(F)(F)F)c1)N1CCC(Oc2ccc(Br)cn2)C1,429.042,[M+H]+,60.0,test,O=C(Cc1cccc(C(F)(F)F)c1)N1CCC(Oc2ccc(Br)cn2)C1 +527708,O=C(Cc1cccc(C(F)(F)F)c1)N1CCC(Oc2ccc(Br)cn2)C1,429.042,[M+H]+,20.0,test,O=C(Cc1cccc(C(F)(F)F)c1)N1CCC(Oc2ccc(Br)cn2)C1 +527709,COc1ccc(Br)c(C(=O)NCC(O)(c2ccsc2)c2cccs2)c1,435.96822,[M-H]-,20.0,test,COc1ccc(Br)c(C(=O)NCC(O)(c2ccsc2)c2cccs2)c1 +527710,COc1ccc(Br)c(C(=O)NCC(O)(c2ccsc2)c2cccs2)c1,435.96822,[M-H]-,20.0,test,COc1ccc(Br)c(C(=O)NCC(O)(c2ccsc2)c2cccs2)c1 +527711,COc1ccc(Br)c(C(=O)NCC(O)(c2ccsc2)c2cccs2)c1,435.96822,[M-H]-,60.0,test,COc1ccc(Br)c(C(=O)NCC(O)(c2ccsc2)c2cccs2)c1 +527712,COc1ccc(Br)c(C(=O)NCC(O)(c2ccsc2)c2cccs2)c1,435.96822,[M-H]-,15.0,test,COc1ccc(Br)c(C(=O)NCC(O)(c2ccsc2)c2cccs2)c1 +527713,COc1ccc(Br)c(C(=O)NCC(O)(c2ccsc2)c2cccs2)c1,435.96822,[M-H]-,20.0,test,COc1ccc(Br)c(C(=O)NCC(O)(c2ccsc2)c2cccs2)c1 +527714,COc1ccc(Br)c(C(=O)NCC(O)(c2ccsc2)c2cccs2)c1,481.9737,[M+FA]-,20.0,test,COc1ccc(Br)c(C(=O)NCC(O)(c2ccsc2)c2cccs2)c1 +527715,COc1ccc(Br)c(C(=O)NCC(O)(c2ccsc2)c2cccs2)c1,481.9737,[M+FA]-,20.0,test,COc1ccc(Br)c(C(=O)NCC(O)(c2ccsc2)c2cccs2)c1 +527716,COc1ccc(Br)c(C(=O)NCC(O)(c2ccsc2)c2cccs2)c1,481.9737,[M+FA]-,60.0,test,COc1ccc(Br)c(C(=O)NCC(O)(c2ccsc2)c2cccs2)c1 +527717,COc1ccc(Br)c(C(=O)NCC(O)(c2ccsc2)c2cccs2)c1,481.9737,[M+FA]-,15.0,test,COc1ccc(Br)c(C(=O)NCC(O)(c2ccsc2)c2cccs2)c1 +527718,COc1ccc(Br)c(C(=O)NCC(O)(c2ccsc2)c2cccs2)c1,481.9737,[M+FA]-,20.0,test,COc1ccc(Br)c(C(=O)NCC(O)(c2ccsc2)c2cccs2)c1 +527719,COc1ccc(Br)c(C(=O)NCC(O)(c2ccsc2)c2cccs2)c1,419.97221,[M+H-H2O]+,20.0,test,COc1ccc(Br)c(C(=O)NCC(O)(c2ccsc2)c2cccs2)c1 +527720,COc1ccc(Br)c(C(=O)NCC(O)(c2ccsc2)c2cccs2)c1,419.97221,[M+H-H2O]+,20.0,test,COc1ccc(Br)c(C(=O)NCC(O)(c2ccsc2)c2cccs2)c1 +527721,COc1ccc(Br)c(C(=O)NCC(O)(c2ccsc2)c2cccs2)c1,419.97221,[M+H-H2O]+,60.0,test,COc1ccc(Br)c(C(=O)NCC(O)(c2ccsc2)c2cccs2)c1 +527722,COc1ccc(Br)c(C(=O)NCC(O)(c2ccsc2)c2cccs2)c1,419.97221,[M+H-H2O]+,30.0,test,COc1ccc(Br)c(C(=O)NCC(O)(c2ccsc2)c2cccs2)c1 +527723,COc1ccc(Br)c(C(=O)NCC(O)(c2ccsc2)c2cccs2)c1,419.97221,[M+H-H2O]+,20.0,test,COc1ccc(Br)c(C(=O)NCC(O)(c2ccsc2)c2cccs2)c1 +527724,Cc1nonc1CN1CCN(C(=O)c2cc(=O)c3c(o2)c(Cl)cc(Cl)c3)CC1,467.05306,[M+FA]-,20.0,test,Cc1nonc1CN1CCN(C(=O)c2cc(=O)c3cc(Cl)cc(Cl)c3o2)CC1 +527725,Cc1nonc1CN1CCN(C(=O)c2cc(=O)c3c(o2)c(Cl)cc(Cl)c3)CC1,467.05306,[M+FA]-,60.0,test,Cc1nonc1CN1CCN(C(=O)c2cc(=O)c3cc(Cl)cc(Cl)c3o2)CC1 +527726,Cc1nonc1CN1CCN(C(=O)c2cc(=O)c3c(o2)c(Cl)cc(Cl)c3)CC1,467.05306,[M+FA]-,15.0,test,Cc1nonc1CN1CCN(C(=O)c2cc(=O)c3cc(Cl)cc(Cl)c3o2)CC1 +527727,Cc1nonc1CN1CCN(C(=O)c2cc(=O)c3c(o2)c(Cl)cc(Cl)c3)CC1,467.05306,[M+FA]-,20.0,test,Cc1nonc1CN1CCN(C(=O)c2cc(=O)c3cc(Cl)cc(Cl)c3o2)CC1 +527728,Cc1nonc1CN1CCN(C(=O)c2cc(=O)c3c(o2)c(Cl)cc(Cl)c3)CC1,423.06214,[M+H]+,20.0,test,Cc1nonc1CN1CCN(C(=O)c2cc(=O)c3cc(Cl)cc(Cl)c3o2)CC1 +527729,Cc1nonc1CN1CCN(C(=O)c2cc(=O)c3c(o2)c(Cl)cc(Cl)c3)CC1,423.06214,[M+H]+,20.0,test,Cc1nonc1CN1CCN(C(=O)c2cc(=O)c3cc(Cl)cc(Cl)c3o2)CC1 +527730,Cc1nonc1CN1CCN(C(=O)c2cc(=O)c3c(o2)c(Cl)cc(Cl)c3)CC1,423.06214,[M+H]+,60.0,test,Cc1nonc1CN1CCN(C(=O)c2cc(=O)c3cc(Cl)cc(Cl)c3o2)CC1 +527731,Cc1nonc1CN1CCN(C(=O)c2cc(=O)c3c(o2)c(Cl)cc(Cl)c3)CC1,423.06214,[M+H]+,30.0,test,Cc1nonc1CN1CCN(C(=O)c2cc(=O)c3cc(Cl)cc(Cl)c3o2)CC1 +527732,Cc1nonc1CN1CCN(C(=O)c2cc(=O)c3c(o2)c(Cl)cc(Cl)c3)CC1,423.06214,[M+H]+,20.0,test,Cc1nonc1CN1CCN(C(=O)c2cc(=O)c3cc(Cl)cc(Cl)c3o2)CC1 +527733,Cc1nonc1CN1CCN(C(=O)c2cc(=O)c3c(o2)c(Cl)cc(Cl)c3)CC1,423.06214,[M+H]+,20.0,test,Cc1nonc1CN1CCN(C(=O)c2cc(=O)c3cc(Cl)cc(Cl)c3o2)CC1 +527734,Cc1nonc1CN1CCN(C(=O)c2cc(=O)c3c(o2)c(Cl)cc(Cl)c3)CC1,423.06214,[M+H]+,20.0,test,Cc1nonc1CN1CCN(C(=O)c2cc(=O)c3cc(Cl)cc(Cl)c3o2)CC1 +527735,Cc1nonc1CN1CCN(C(=O)c2cc(=O)c3c(o2)c(Cl)cc(Cl)c3)CC1,423.06214,[M+H]+,60.0,test,Cc1nonc1CN1CCN(C(=O)c2cc(=O)c3cc(Cl)cc(Cl)c3o2)CC1 +527736,Cc1nonc1CN1CCN(C(=O)c2cc(=O)c3c(o2)c(Cl)cc(Cl)c3)CC1,423.06214,[M+H]+,30.0,test,Cc1nonc1CN1CCN(C(=O)c2cc(=O)c3cc(Cl)cc(Cl)c3o2)CC1 +527737,Cc1nonc1CN1CCN(C(=O)c2cc(=O)c3c(o2)c(Cl)cc(Cl)c3)CC1,423.06214,[M+H]+,20.0,test,Cc1nonc1CN1CCN(C(=O)c2cc(=O)c3cc(Cl)cc(Cl)c3o2)CC1 +527738,COC(=O)N1CCc2ccccc2C1C(=O)Nc1ccc(F)c(Cl)c1,361.07607,[M-H]-,20.0,test,COC(=O)N1CCc2ccccc2C1C(=O)Nc1ccc(F)c(Cl)c1 +527739,COC(=O)N1CCc2ccccc2C1C(=O)Nc1ccc(F)c(Cl)c1,361.07607,[M-H]-,20.0,test,COC(=O)N1CCc2ccccc2C1C(=O)Nc1ccc(F)c(Cl)c1 +527740,COC(=O)N1CCc2ccccc2C1C(=O)Nc1ccc(F)c(Cl)c1,361.07607,[M-H]-,15.0,test,COC(=O)N1CCc2ccccc2C1C(=O)Nc1ccc(F)c(Cl)c1 +527741,COC(=O)N1CCc2ccccc2C1C(=O)Nc1ccc(F)c(Cl)c1,361.07607,[M-H]-,60.0,test,COC(=O)N1CCc2ccccc2C1C(=O)Nc1ccc(F)c(Cl)c1 +527742,COC(=O)N1CCc2ccccc2C1C(=O)Nc1ccc(F)c(Cl)c1,361.07607,[M-H]-,30.0,test,COC(=O)N1CCc2ccccc2C1C(=O)Nc1ccc(F)c(Cl)c1 +527743,COC(=O)N1CCc2ccccc2C1C(=O)Nc1ccc(F)c(Cl)c1,361.07607,[M-H]-,20.0,test,COC(=O)N1CCc2ccccc2C1C(=O)Nc1ccc(F)c(Cl)c1 +527744,COC(=O)N1CCc2ccccc2C1C(=O)Nc1ccc(F)c(Cl)c1,361.07607,[M-H]-,20.0,test,COC(=O)N1CCc2ccccc2C1C(=O)Nc1ccc(F)c(Cl)c1 +527745,COC(=O)N1CCc2ccccc2C1C(=O)Nc1ccc(F)c(Cl)c1,361.07607,[M-H]-,60.0,test,COC(=O)N1CCc2ccccc2C1C(=O)Nc1ccc(F)c(Cl)c1 +527746,COC(=O)N1CCc2ccccc2C1C(=O)Nc1ccc(F)c(Cl)c1,397.05275,[M+Cl]-,20.0,test,COC(=O)N1CCc2ccccc2C1C(=O)Nc1ccc(F)c(Cl)c1 +527747,COC(=O)N1CCc2ccccc2C1C(=O)Nc1ccc(F)c(Cl)c1,397.05275,[M+Cl]-,20.0,test,COC(=O)N1CCc2ccccc2C1C(=O)Nc1ccc(F)c(Cl)c1 +527748,COC(=O)N1CCc2ccccc2C1C(=O)Nc1ccc(F)c(Cl)c1,397.05275,[M+Cl]-,60.0,test,COC(=O)N1CCc2ccccc2C1C(=O)Nc1ccc(F)c(Cl)c1 +527749,COC(=O)N1CCc2ccccc2C1C(=O)Nc1ccc(F)c(Cl)c1,397.05275,[M+Cl]-,15.0,test,COC(=O)N1CCc2ccccc2C1C(=O)Nc1ccc(F)c(Cl)c1 +527750,COC(=O)N1CCc2ccccc2C1C(=O)Nc1ccc(F)c(Cl)c1,397.05275,[M+Cl]-,20.0,test,COC(=O)N1CCc2ccccc2C1C(=O)Nc1ccc(F)c(Cl)c1 +527751,COC(=O)N1CCc2ccccc2C1C(=O)Nc1ccc(F)c(Cl)c1,397.05275,[M+Cl]-,15.0,test,COC(=O)N1CCc2ccccc2C1C(=O)Nc1ccc(F)c(Cl)c1 +527752,COC(=O)N1CCc2ccccc2C1C(=O)Nc1ccc(F)c(Cl)c1,397.05275,[M+Cl]-,20.0,test,COC(=O)N1CCc2ccccc2C1C(=O)Nc1ccc(F)c(Cl)c1 +527753,COC(=O)N1CCc2ccccc2C1C(=O)Nc1ccc(F)c(Cl)c1,397.05275,[M+Cl]-,60.0,test,COC(=O)N1CCc2ccccc2C1C(=O)Nc1ccc(F)c(Cl)c1 +527754,COC(=O)N1CCc2ccccc2C1C(=O)Nc1ccc(F)c(Cl)c1,407.08155,[M+FA]-,20.0,test,COC(=O)N1CCc2ccccc2C1C(=O)Nc1ccc(F)c(Cl)c1 +527755,COC(=O)N1CCc2ccccc2C1C(=O)Nc1ccc(F)c(Cl)c1,407.08155,[M+FA]-,20.0,test,COC(=O)N1CCc2ccccc2C1C(=O)Nc1ccc(F)c(Cl)c1 +527756,COC(=O)N1CCc2ccccc2C1C(=O)Nc1ccc(F)c(Cl)c1,407.08155,[M+FA]-,60.0,test,COC(=O)N1CCc2ccccc2C1C(=O)Nc1ccc(F)c(Cl)c1 +527757,COC(=O)N1CCc2ccccc2C1C(=O)Nc1ccc(F)c(Cl)c1,407.08155,[M+FA]-,15.0,test,COC(=O)N1CCc2ccccc2C1C(=O)Nc1ccc(F)c(Cl)c1 +527758,COC(=O)N1CCc2ccccc2C1C(=O)Nc1ccc(F)c(Cl)c1,407.08155,[M+FA]-,20.0,test,COC(=O)N1CCc2ccccc2C1C(=O)Nc1ccc(F)c(Cl)c1 +527759,COC(=O)N1CCc2ccccc2C1C(=O)Nc1ccc(F)c(Cl)c1,363.09062,[M+H]+,20.0,test,COC(=O)N1CCc2ccccc2C1C(=O)Nc1ccc(F)c(Cl)c1 +527760,COC(=O)N1CCc2ccccc2C1C(=O)Nc1ccc(F)c(Cl)c1,363.09062,[M+H]+,20.0,test,COC(=O)N1CCc2ccccc2C1C(=O)Nc1ccc(F)c(Cl)c1 +527761,COC(=O)N1CCc2ccccc2C1C(=O)Nc1ccc(F)c(Cl)c1,363.09062,[M+H]+,60.0,test,COC(=O)N1CCc2ccccc2C1C(=O)Nc1ccc(F)c(Cl)c1 +527762,COC(=O)N1CCc2ccccc2C1C(=O)Nc1ccc(F)c(Cl)c1,363.09062,[M+H]+,15.0,test,COC(=O)N1CCc2ccccc2C1C(=O)Nc1ccc(F)c(Cl)c1 +527763,COC(=O)N1CCc2ccccc2C1C(=O)Nc1ccc(F)c(Cl)c1,363.09062,[M+H]+,20.0,test,COC(=O)N1CCc2ccccc2C1C(=O)Nc1ccc(F)c(Cl)c1 +527764,CC(=O)Nc1c(Cl)ccc(NC(=O)Cc2nn(-c3ccccc3)nc2)c1,368.09198,[M-H]-,20.0,test,CC(=O)Nc1cc(NC(=O)Cc2cnn(-c3ccccc3)n2)ccc1Cl +527765,CC(=O)Nc1c(Cl)ccc(NC(=O)Cc2nn(-c3ccccc3)nc2)c1,368.09198,[M-H]-,20.0,test,CC(=O)Nc1cc(NC(=O)Cc2cnn(-c3ccccc3)n2)ccc1Cl +527766,CC(=O)Nc1c(Cl)ccc(NC(=O)Cc2nn(-c3ccccc3)nc2)c1,368.09198,[M-H]-,60.0,test,CC(=O)Nc1cc(NC(=O)Cc2cnn(-c3ccccc3)n2)ccc1Cl +527767,CC(=O)Nc1c(Cl)ccc(NC(=O)Cc2nn(-c3ccccc3)nc2)c1,368.09198,[M-H]-,30.0,test,CC(=O)Nc1cc(NC(=O)Cc2cnn(-c3ccccc3)n2)ccc1Cl +527768,CC(=O)Nc1c(Cl)ccc(NC(=O)Cc2nn(-c3ccccc3)nc2)c1,368.09198,[M-H]-,20.0,test,CC(=O)Nc1cc(NC(=O)Cc2cnn(-c3ccccc3)n2)ccc1Cl +527769,CC(=O)Nc1c(Cl)ccc(NC(=O)Cc2nn(-c3ccccc3)nc2)c1,370.10653,[M+H]+,20.0,test,CC(=O)Nc1cc(NC(=O)Cc2cnn(-c3ccccc3)n2)ccc1Cl +527770,CC(=O)Nc1c(Cl)ccc(NC(=O)Cc2nn(-c3ccccc3)nc2)c1,370.10653,[M+H]+,20.0,test,CC(=O)Nc1cc(NC(=O)Cc2cnn(-c3ccccc3)n2)ccc1Cl +527771,CC(=O)Nc1c(Cl)ccc(NC(=O)Cc2nn(-c3ccccc3)nc2)c1,370.10653,[M+H]+,60.0,test,CC(=O)Nc1cc(NC(=O)Cc2cnn(-c3ccccc3)n2)ccc1Cl +527772,CC(=O)Nc1c(Cl)ccc(NC(=O)Cc2nn(-c3ccccc3)nc2)c1,370.10653,[M+H]+,15.0,test,CC(=O)Nc1cc(NC(=O)Cc2cnn(-c3ccccc3)n2)ccc1Cl +527773,CC(=O)Nc1c(Cl)ccc(NC(=O)Cc2nn(-c3ccccc3)nc2)c1,370.10653,[M+H]+,20.0,test,CC(=O)Nc1cc(NC(=O)Cc2cnn(-c3ccccc3)n2)ccc1Cl +527774,CCCC(=O)Nc1nc2c(cc(NC(=O)c3ccccc3F)cc2)s1,356.08745,[M-H]-,20.0,test,CCCC(=O)Nc1nc2ccc(NC(=O)c3ccccc3F)cc2s1 +527775,CCCC(=O)Nc1nc2c(cc(NC(=O)c3ccccc3F)cc2)s1,356.08745,[M-H]-,60.0,test,CCCC(=O)Nc1nc2ccc(NC(=O)c3ccccc3F)cc2s1 +527776,CCCC(=O)Nc1nc2c(cc(NC(=O)c3ccccc3F)cc2)s1,356.08745,[M-H]-,20.0,test,CCCC(=O)Nc1nc2ccc(NC(=O)c3ccccc3F)cc2s1 +527777,CCCC(=O)Nc1nc2c(cc(NC(=O)c3ccccc3F)cc2)s1,356.08745,[M-H]-,20.0,test,CCCC(=O)Nc1nc2ccc(NC(=O)c3ccccc3F)cc2s1 +527778,CCCC(=O)Nc1nc2c(cc(NC(=O)c3ccccc3F)cc2)s1,358.102,[M+H]+,30.0,test,CCCC(=O)Nc1nc2ccc(NC(=O)c3ccccc3F)cc2s1 +527779,CCCC(=O)Nc1nc2c(cc(NC(=O)c3ccccc3F)cc2)s1,358.102,[M+H]+,30.0,test,CCCC(=O)Nc1nc2ccc(NC(=O)c3ccccc3F)cc2s1 +527780,CCCC(=O)Nc1nc2c(cc(NC(=O)c3ccccc3F)cc2)s1,358.102,[M+H]+,20.0,test,CCCC(=O)Nc1nc2ccc(NC(=O)c3ccccc3F)cc2s1 +527781,CCCC(=O)Nc1nc2c(cc(NC(=O)c3ccccc3F)cc2)s1,358.102,[M+H]+,60.0,test,CCCC(=O)Nc1nc2ccc(NC(=O)c3ccccc3F)cc2s1 +527782,CCCC(=O)Nc1nc2c(cc(NC(=O)c3ccccc3F)cc2)s1,358.102,[M+H]+,30.0,test,CCCC(=O)Nc1nc2ccc(NC(=O)c3ccccc3F)cc2s1 +527783,CCCC(=O)Nc1nc2c(cc(NC(=O)c3ccccc3F)cc2)s1,358.102,[M+H]+,20.0,test,CCCC(=O)Nc1nc2ccc(NC(=O)c3ccccc3F)cc2s1 +527784,CCCC(=O)Nc1nc2c(cc(NC(=O)c3ccccc3F)cc2)s1,358.102,[M+H]+,60.0,test,CCCC(=O)Nc1nc2ccc(NC(=O)c3ccccc3F)cc2s1 +527785,CCCC(=O)Nc1nc2c(cc(NC(=O)c3ccccc3F)cc2)s1,358.102,[M+H]+,30.0,test,CCCC(=O)Nc1nc2ccc(NC(=O)c3ccccc3F)cc2s1 +527786,O=C(COc1ccccc1F)NCCc1ccc(-c2cocc2)s1,346.09077,[M+H]+,20.0,test,O=C(COc1ccccc1F)NCCc1ccc(-c2ccoc2)s1 +527787,O=C(COc1ccccc1F)NCCc1ccc(-c2cocc2)s1,346.09077,[M+H]+,20.0,test,O=C(COc1ccccc1F)NCCc1ccc(-c2ccoc2)s1 +527788,O=C(COc1ccccc1F)NCCc1ccc(-c2cocc2)s1,346.09077,[M+H]+,60.0,test,O=C(COc1ccccc1F)NCCc1ccc(-c2ccoc2)s1 +527789,O=C(COc1ccccc1F)NCCc1ccc(-c2cocc2)s1,346.09077,[M+H]+,30.0,test,O=C(COc1ccccc1F)NCCc1ccc(-c2ccoc2)s1 +527790,O=C(COc1ccccc1F)NCCc1ccc(-c2cocc2)s1,346.09077,[M+H]+,20.0,test,O=C(COc1ccccc1F)NCCc1ccc(-c2ccoc2)s1 +527791,Cc1cc(C)c(-c2csc(NC(=O)c3ccccc3)n2)cc1,307.09106,[M-H]-,20.0,test,Cc1ccc(-c2csc(NC(=O)c3ccccc3)n2)c(C)c1 +527792,Cc1cc(C)c(-c2csc(NC(=O)c3ccccc3)n2)cc1,307.09106,[M-H]-,20.0,test,Cc1ccc(-c2csc(NC(=O)c3ccccc3)n2)c(C)c1 +527793,Cc1cc(C)c(-c2csc(NC(=O)c3ccccc3)n2)cc1,307.09106,[M-H]-,60.0,test,Cc1ccc(-c2csc(NC(=O)c3ccccc3)n2)c(C)c1 +527794,Cc1cc(C)c(-c2csc(NC(=O)c3ccccc3)n2)cc1,307.09106,[M-H]-,20.0,test,Cc1ccc(-c2csc(NC(=O)c3ccccc3)n2)c(C)c1 +527795,Cc1cc(C)c(-c2csc(NC(=O)c3ccccc3)n2)cc1,307.09106,[M-H]-,45.0,test,Cc1ccc(-c2csc(NC(=O)c3ccccc3)n2)c(C)c1 +527796,Cc1cc(C)c(-c2csc(NC(=O)c3ccccc3)n2)cc1,309.10561,[M+H]+,20.0,test,Cc1ccc(-c2csc(NC(=O)c3ccccc3)n2)c(C)c1 +527797,Cc1cc(C)c(-c2csc(NC(=O)c3ccccc3)n2)cc1,309.10561,[M+H]+,20.0,test,Cc1ccc(-c2csc(NC(=O)c3ccccc3)n2)c(C)c1 +527798,Cc1cc(C)c(-c2csc(NC(=O)c3ccccc3)n2)cc1,309.10561,[M+H]+,30.0,test,Cc1ccc(-c2csc(NC(=O)c3ccccc3)n2)c(C)c1 +527799,Cc1cc(C)c(-c2csc(NC(=O)c3ccccc3)n2)cc1,309.10561,[M+H]+,60.0,test,Cc1ccc(-c2csc(NC(=O)c3ccccc3)n2)c(C)c1 +527800,Cc1cc(C)c(-c2csc(NC(=O)c3ccccc3)n2)cc1,309.10561,[M+H]+,20.0,test,Cc1ccc(-c2csc(NC(=O)c3ccccc3)n2)c(C)c1 +527801,Cc1cc(C)c(-c2csc(NC(=O)c3ccccc3)n2)cc1,309.10561,[M+H]+,45.0,test,Cc1ccc(-c2csc(NC(=O)c3ccccc3)n2)c(C)c1 +527802,Cc1cc(C)c(-c2csc(NC(=O)c3ccccc3)n2)cc1,309.10561,[M+H]+,60.0,test,Cc1ccc(-c2csc(NC(=O)c3ccccc3)n2)c(C)c1 +527803,Cc1cc(C)c(-c2csc(NC(=O)c3ccccc3)n2)cc1,309.10561,[M+H]+,20.0,test,Cc1ccc(-c2csc(NC(=O)c3ccccc3)n2)c(C)c1 +527804,O=C(NCc1ccccc1-c1ccsc1)Nc1ccccc1,307.09106,[M-H]-,20.0,test,O=C(NCc1ccccc1-c1ccsc1)Nc1ccccc1 +527805,O=C(NCc1ccccc1-c1ccsc1)Nc1ccccc1,307.09106,[M-H]-,20.0,test,O=C(NCc1ccccc1-c1ccsc1)Nc1ccccc1 +527806,O=C(NCc1ccccc1-c1ccsc1)Nc1ccccc1,307.09106,[M-H]-,30.0,test,O=C(NCc1ccccc1-c1ccsc1)Nc1ccccc1 +527807,O=C(NCc1ccccc1-c1ccsc1)Nc1ccccc1,307.09106,[M-H]-,20.0,test,O=C(NCc1ccccc1-c1ccsc1)Nc1ccccc1 +527808,O=C(NCc1ccccc1-c1ccsc1)Nc1ccccc1,353.09654,[M+FA]-,20.0,test,O=C(NCc1ccccc1-c1ccsc1)Nc1ccccc1 +527809,O=C(NCc1ccccc1-c1ccsc1)Nc1ccccc1,353.09654,[M+FA]-,20.0,test,O=C(NCc1ccccc1-c1ccsc1)Nc1ccccc1 +527810,O=C(NCc1ccccc1-c1ccsc1)Nc1ccccc1,353.09654,[M+FA]-,60.0,test,O=C(NCc1ccccc1-c1ccsc1)Nc1ccccc1 +527811,O=C(NCc1ccccc1-c1ccsc1)Nc1ccccc1,353.09654,[M+FA]-,15.0,test,O=C(NCc1ccccc1-c1ccsc1)Nc1ccccc1 +527812,O=C(NCc1ccccc1-c1ccsc1)Nc1ccccc1,353.09654,[M+FA]-,20.0,test,O=C(NCc1ccccc1-c1ccsc1)Nc1ccccc1 +527813,O=C(NCc1ccccc1-c1ccsc1)Nc1ccccc1,353.09654,[M+FA]-,15.0,test,O=C(NCc1ccccc1-c1ccsc1)Nc1ccccc1 +527814,O=C(NCc1ccccc1-c1ccsc1)Nc1ccccc1,353.09654,[M+FA]-,20.0,test,O=C(NCc1ccccc1-c1ccsc1)Nc1ccccc1 +527815,O=C(NCc1ccccc1-c1ccsc1)Nc1ccccc1,353.09654,[M+FA]-,60.0,test,O=C(NCc1ccccc1-c1ccsc1)Nc1ccccc1 +527816,CC1=C(C(=O)c2ccccc2)C(c2ccccc2)NC(=S)N1,307.09106,[M-H]-,20.0,test,CC1=C(C(=O)c2ccccc2)C(c2ccccc2)NC(=S)N1 +527817,CC1=C(C(=O)c2ccccc2)C(c2ccccc2)NC(=S)N1,307.09106,[M-H]-,20.0,test,CC1=C(C(=O)c2ccccc2)C(c2ccccc2)NC(=S)N1 +527818,CC1=C(C(=O)c2ccccc2)C(c2ccccc2)NC(=S)N1,307.09106,[M-H]-,60.0,test,CC1=C(C(=O)c2ccccc2)C(c2ccccc2)NC(=S)N1 +527819,CC1=C(C(=O)c2ccccc2)C(c2ccccc2)NC(=S)N1,307.09106,[M-H]-,15.0,test,CC1=C(C(=O)c2ccccc2)C(c2ccccc2)NC(=S)N1 +527820,CC1=C(C(=O)c2ccccc2)C(c2ccccc2)NC(=S)N1,307.09106,[M-H]-,20.0,test,CC1=C(C(=O)c2ccccc2)C(c2ccccc2)NC(=S)N1 +527821,CC(NC(=O)c1ccc(-c2cccs2)nc1)c1ccccc1,353.09654,[M+FA]-,20.0,test,CC(NC(=O)c1ccc(-c2cccs2)nc1)c1ccccc1 +527822,CC(NC(=O)c1ccc(-c2cccs2)nc1)c1ccccc1,353.09654,[M+FA]-,20.0,test,CC(NC(=O)c1ccc(-c2cccs2)nc1)c1ccccc1 +527823,CC(NC(=O)c1ccc(-c2cccs2)nc1)c1ccccc1,353.09654,[M+FA]-,60.0,test,CC(NC(=O)c1ccc(-c2cccs2)nc1)c1ccccc1 +527824,CC(NC(=O)c1ccc(-c2cccs2)nc1)c1ccccc1,353.09654,[M+FA]-,15.0,test,CC(NC(=O)c1ccc(-c2cccs2)nc1)c1ccccc1 +527825,CC(NC(=O)c1ccc(-c2cccs2)nc1)c1ccccc1,353.09654,[M+FA]-,20.0,test,CC(NC(=O)c1ccc(-c2cccs2)nc1)c1ccccc1 +527826,O=C(Cc1ccccc1)Nc1ncc(Cc2ccccc2)s1,307.09106,[M-H]-,20.0,test,O=C(Cc1ccccc1)Nc1ncc(Cc2ccccc2)s1 +527827,O=C(Cc1ccccc1)Nc1ncc(Cc2ccccc2)s1,307.09106,[M-H]-,20.0,test,O=C(Cc1ccccc1)Nc1ncc(Cc2ccccc2)s1 +527828,O=C(Cc1ccccc1)Nc1ncc(Cc2ccccc2)s1,307.09106,[M-H]-,60.0,test,O=C(Cc1ccccc1)Nc1ncc(Cc2ccccc2)s1 +527829,O=C(Cc1ccccc1)Nc1ncc(Cc2ccccc2)s1,307.09106,[M-H]-,30.0,test,O=C(Cc1ccccc1)Nc1ncc(Cc2ccccc2)s1 +527830,O=C(Cc1ccccc1)Nc1ncc(Cc2ccccc2)s1,307.09106,[M-H]-,20.0,test,O=C(Cc1ccccc1)Nc1ncc(Cc2ccccc2)s1 +527831,Cc1ccc2sc(-c3ccc(NC(=O)C4CC4)cc3)nc2c1,307.09106,[M-H]-,20.0,test,Cc1ccc2sc(-c3ccc(NC(=O)C4CC4)cc3)nc2c1 +527832,Cc1ccc2sc(-c3ccc(NC(=O)C4CC4)cc3)nc2c1,307.09106,[M-H]-,20.0,test,Cc1ccc2sc(-c3ccc(NC(=O)C4CC4)cc3)nc2c1 +527833,Cc1ccc2sc(-c3ccc(NC(=O)C4CC4)cc3)nc2c1,307.09106,[M-H]-,60.0,test,Cc1ccc2sc(-c3ccc(NC(=O)C4CC4)cc3)nc2c1 +527834,Cc1ccc2sc(-c3ccc(NC(=O)C4CC4)cc3)nc2c1,307.09106,[M-H]-,20.0,test,Cc1ccc2sc(-c3ccc(NC(=O)C4CC4)cc3)nc2c1 +527835,Cc1ccc2sc(-c3ccc(NC(=O)C4CC4)cc3)nc2c1,307.09106,[M-H]-,20.0,test,Cc1ccc2sc(-c3ccc(NC(=O)C4CC4)cc3)nc2c1 +527836,Cc1ccc2sc(-c3ccc(NC(=O)C4CC4)cc3)nc2c1,307.09106,[M-H]-,60.0,test,Cc1ccc2sc(-c3ccc(NC(=O)C4CC4)cc3)nc2c1 +527837,S=C(NCc1ccco1)Nc1ccc(-c2ccccc2)cc1,307.09106,[M-H]-,20.0,test,S=C(NCc1ccco1)Nc1ccc(-c2ccccc2)cc1 +527838,S=C(NCc1ccco1)Nc1ccc(-c2ccccc2)cc1,307.09106,[M-H]-,20.0,test,S=C(NCc1ccco1)Nc1ccc(-c2ccccc2)cc1 +527839,S=C(NCc1ccco1)Nc1ccc(-c2ccccc2)cc1,307.09106,[M-H]-,60.0,test,S=C(NCc1ccco1)Nc1ccc(-c2ccccc2)cc1 +527840,S=C(NCc1ccco1)Nc1ccc(-c2ccccc2)cc1,307.09106,[M-H]-,15.0,test,S=C(NCc1ccco1)Nc1ccc(-c2ccccc2)cc1 +527841,S=C(NCc1ccco1)Nc1ccc(-c2ccccc2)cc1,307.09106,[M-H]-,20.0,test,S=C(NCc1ccco1)Nc1ccc(-c2ccccc2)cc1 +527842,S=C(NCc1ccco1)Nc1ccc(-c2ccccc2)cc1,307.09106,[M-H]-,60.0,test,S=C(NCc1ccco1)Nc1ccc(-c2ccccc2)cc1 +527843,S=C(NCc1ccco1)Nc1ccc(-c2ccccc2)cc1,307.09106,[M-H]-,15.0,test,S=C(NCc1ccco1)Nc1ccc(-c2ccccc2)cc1 +527844,S=C(NCc1ccco1)Nc1ccc(-c2ccccc2)cc1,307.09106,[M-H]-,20.0,test,S=C(NCc1ccco1)Nc1ccc(-c2ccccc2)cc1 +527845,S=C(NCc1ccco1)Nc1ccc(-c2ccccc2)cc1,343.06774,[M+Cl]-,20.0,test,S=C(NCc1ccco1)Nc1ccc(-c2ccccc2)cc1 +527846,S=C(NCc1ccco1)Nc1ccc(-c2ccccc2)cc1,343.06774,[M+Cl]-,20.0,test,S=C(NCc1ccco1)Nc1ccc(-c2ccccc2)cc1 +527847,S=C(NCc1ccco1)Nc1ccc(-c2ccccc2)cc1,343.06774,[M+Cl]-,15.0,test,S=C(NCc1ccco1)Nc1ccc(-c2ccccc2)cc1 +527848,S=C(NCc1ccco1)Nc1ccc(-c2ccccc2)cc1,343.06774,[M+Cl]-,20.0,test,S=C(NCc1ccco1)Nc1ccc(-c2ccccc2)cc1 +527849,Cc1ccc2nc(NC(=O)C3CC3c3ccccc3)sc2c1,307.09106,[M-H]-,20.0,test,Cc1ccc2nc(NC(=O)C3CC3c3ccccc3)sc2c1 +527850,Cc1ccc2nc(NC(=O)C3CC3c3ccccc3)sc2c1,307.09106,[M-H]-,20.0,test,Cc1ccc2nc(NC(=O)C3CC3c3ccccc3)sc2c1 +527851,Cc1ccc2nc(NC(=O)C3CC3c3ccccc3)sc2c1,307.09106,[M-H]-,45.0,test,Cc1ccc2nc(NC(=O)C3CC3c3ccccc3)sc2c1 +527852,Cc1ccc2nc(NC(=O)C3CC3c3ccccc3)sc2c1,307.09106,[M-H]-,60.0,test,Cc1ccc2nc(NC(=O)C3CC3c3ccccc3)sc2c1 +527853,Cc1ccc2nc(NC(=O)C3CC3c3ccccc3)sc2c1,307.09106,[M-H]-,20.0,test,Cc1ccc2nc(NC(=O)C3CC3c3ccccc3)sc2c1 +527854,O=C(Nc1ncc(Cc2cccc3ccccc23)s1)C1CC1,307.09106,[M-H]-,20.0,test,O=C(Nc1ncc(Cc2cccc3ccccc23)s1)C1CC1 +527855,O=C(Nc1ncc(Cc2cccc3ccccc23)s1)C1CC1,307.09106,[M-H]-,20.0,test,O=C(Nc1ncc(Cc2cccc3ccccc23)s1)C1CC1 +527856,O=C(Nc1ncc(Cc2cccc3ccccc23)s1)C1CC1,307.09106,[M-H]-,45.0,test,O=C(Nc1ncc(Cc2cccc3ccccc23)s1)C1CC1 +527857,O=C(Nc1ncc(Cc2cccc3ccccc23)s1)C1CC1,307.09106,[M-H]-,60.0,test,O=C(Nc1ncc(Cc2cccc3ccccc23)s1)C1CC1 +527858,CC(Sc1nc(=O)cc(-c2ccccc2)[nH]1)c1ccccc1,307.09106,[M-H]-,20.0,test,CC(Sc1nc(=O)cc(-c2ccccc2)[nH]1)c1ccccc1 +527859,CC(Sc1nc(=O)cc(-c2ccccc2)[nH]1)c1ccccc1,307.09106,[M-H]-,20.0,test,CC(Sc1nc(=O)cc(-c2ccccc2)[nH]1)c1ccccc1 +527860,CC(Sc1nc(=O)cc(-c2ccccc2)[nH]1)c1ccccc1,307.09106,[M-H]-,60.0,test,CC(Sc1nc(=O)cc(-c2ccccc2)[nH]1)c1ccccc1 +527861,CC(Sc1nc(=O)cc(-c2ccccc2)[nH]1)c1ccccc1,307.09106,[M-H]-,30.0,test,CC(Sc1nc(=O)cc(-c2ccccc2)[nH]1)c1ccccc1 +527862,CC(Sc1nc(=O)cc(-c2ccccc2)[nH]1)c1ccccc1,307.09106,[M-H]-,20.0,test,CC(Sc1nc(=O)cc(-c2ccccc2)[nH]1)c1ccccc1 +527863,CC(Sc1nc(=O)cc(-c2ccccc2)[nH]1)c1ccccc1,307.09106,[M-H]-,30.0,test,CC(Sc1nc(=O)cc(-c2ccccc2)[nH]1)c1ccccc1 +527864,CC(Sc1nc(=O)cc(-c2ccccc2)[nH]1)c1ccccc1,307.09106,[M-H]-,20.0,test,CC(Sc1nc(=O)cc(-c2ccccc2)[nH]1)c1ccccc1 +527865,CC(Sc1nc(=O)cc(-c2ccccc2)[nH]1)c1ccccc1,307.09106,[M-H]-,60.0,test,CC(Sc1nc(=O)cc(-c2ccccc2)[nH]1)c1ccccc1 +527866,CN(Cc1ccccc1)C(=O)c1ccc(-c2cccs2)nc1,309.10561,[M+H]+,20.0,test,CN(Cc1ccccc1)C(=O)c1ccc(-c2cccs2)nc1 +527867,CN(Cc1ccccc1)C(=O)c1ccc(-c2cccs2)nc1,309.10561,[M+H]+,20.0,test,CN(Cc1ccccc1)C(=O)c1ccc(-c2cccs2)nc1 +527868,CN(Cc1ccccc1)C(=O)c1ccc(-c2cccs2)nc1,309.10561,[M+H]+,45.0,test,CN(Cc1ccccc1)C(=O)c1ccc(-c2cccs2)nc1 +527869,CN(Cc1ccccc1)C(=O)c1ccc(-c2cccs2)nc1,309.10561,[M+H]+,60.0,test,CN(Cc1ccccc1)C(=O)c1ccc(-c2cccs2)nc1 +527870,CN(Cc1ccccc1)C(=O)c1ccc(-c2cccs2)nc1,309.10561,[M+H]+,20.0,test,CN(Cc1ccccc1)C(=O)c1ccc(-c2cccs2)nc1 +527871,CN(Cc1ccccc1)C(=O)c1ccc(-c2cccs2)nc1,309.10561,[M+H]+,60.0,test,CN(Cc1ccccc1)C(=O)c1ccc(-c2cccs2)nc1 +527872,CN(Cc1ccccc1)C(=O)c1ccc(-c2cccs2)nc1,309.10561,[M+H]+,45.0,test,CN(Cc1ccccc1)C(=O)c1ccc(-c2cccs2)nc1 +527873,CN(Cc1ccccc1)C(=O)c1ccc(-c2cccs2)nc1,309.10561,[M+H]+,20.0,test,CN(Cc1ccccc1)C(=O)c1ccc(-c2cccs2)nc1 +527874,O=C(Nc1ncc(Cc2cccc3ccccc23)s1)C1CC1,309.10561,[M+H]+,20.0,test,O=C(Nc1ncc(Cc2cccc3ccccc23)s1)C1CC1 +527875,O=C(Nc1ncc(Cc2cccc3ccccc23)s1)C1CC1,309.10561,[M+H]+,20.0,test,O=C(Nc1ncc(Cc2cccc3ccccc23)s1)C1CC1 +527876,O=C(Nc1ncc(Cc2cccc3ccccc23)s1)C1CC1,309.10561,[M+H]+,60.0,test,O=C(Nc1ncc(Cc2cccc3ccccc23)s1)C1CC1 +527877,O=C(Nc1ncc(Cc2cccc3ccccc23)s1)C1CC1,309.10561,[M+H]+,30.0,test,O=C(Nc1ncc(Cc2cccc3ccccc23)s1)C1CC1 +527878,O=C(Nc1ncc(Cc2cccc3ccccc23)s1)C1CC1,309.10561,[M+H]+,20.0,test,O=C(Nc1ncc(Cc2cccc3ccccc23)s1)C1CC1 +527879,O=C(Nc1ncc(Cc2cccc3ccccc23)s1)C1CC1,309.10561,[M+H]+,20.0,test,O=C(Nc1ncc(Cc2cccc3ccccc23)s1)C1CC1 +527880,O=C(Nc1ncc(Cc2cccc3ccccc23)s1)C1CC1,309.10561,[M+H]+,30.0,test,O=C(Nc1ncc(Cc2cccc3ccccc23)s1)C1CC1 +527881,O=C(Nc1ncc(Cc2cccc3ccccc23)s1)C1CC1,309.10561,[M+H]+,60.0,test,O=C(Nc1ncc(Cc2cccc3ccccc23)s1)C1CC1 +527882,CC1=C(C(=O)c2ccccc2)C(c2ccccc2)NC(=S)N1,309.10561,[M+H]+,20.0,test,CC1=C(C(=O)c2ccccc2)C(c2ccccc2)NC(=S)N1 +527883,CC1=C(C(=O)c2ccccc2)C(c2ccccc2)NC(=S)N1,309.10561,[M+H]+,20.0,test,CC1=C(C(=O)c2ccccc2)C(c2ccccc2)NC(=S)N1 +527884,CC1=C(C(=O)c2ccccc2)C(c2ccccc2)NC(=S)N1,309.10561,[M+H]+,60.0,test,CC1=C(C(=O)c2ccccc2)C(c2ccccc2)NC(=S)N1 +527885,CC1=C(C(=O)c2ccccc2)C(c2ccccc2)NC(=S)N1,309.10561,[M+H]+,30.0,test,CC1=C(C(=O)c2ccccc2)C(c2ccccc2)NC(=S)N1 +527886,CC1=C(C(=O)c2ccccc2)C(c2ccccc2)NC(=S)N1,309.10561,[M+H]+,20.0,test,CC1=C(C(=O)c2ccccc2)C(c2ccccc2)NC(=S)N1 +527887,Cc1ccc2c(c1)N=C1C(CC(=O)N1Cc1ccccc1)S2,309.10561,[M+H]+,20.0,test,Cc1ccc2c(c1)N=C1C(CC(=O)N1Cc1ccccc1)S2 +527888,Cc1ccc2c(c1)N=C1C(CC(=O)N1Cc1ccccc1)S2,309.10561,[M+H]+,20.0,test,Cc1ccc2c(c1)N=C1C(CC(=O)N1Cc1ccccc1)S2 +527889,Cc1ccc2c(c1)N=C1C(CC(=O)N1Cc1ccccc1)S2,309.10561,[M+H]+,60.0,test,Cc1ccc2c(c1)N=C1C(CC(=O)N1Cc1ccccc1)S2 +527890,Cc1ccc2c(c1)N=C1C(CC(=O)N1Cc1ccccc1)S2,309.10561,[M+H]+,30.0,test,Cc1ccc2c(c1)N=C1C(CC(=O)N1Cc1ccccc1)S2 +527891,Cc1ccc2c(c1)N=C1C(CC(=O)N1Cc1ccccc1)S2,309.10561,[M+H]+,20.0,test,Cc1ccc2c(c1)N=C1C(CC(=O)N1Cc1ccccc1)S2 +527892,Cc1ccc2c(c1)N=C1C(CC(=O)N1Cc1ccccc1)S2,309.10561,[M+H]+,60.0,test,Cc1ccc2c(c1)N=C1C(CC(=O)N1Cc1ccccc1)S2 +527893,Cc1ccc2c(c1)N=C1C(CC(=O)N1Cc1ccccc1)S2,309.10561,[M+H]+,30.0,test,Cc1ccc2c(c1)N=C1C(CC(=O)N1Cc1ccccc1)S2 +527894,Cc1ccc2c(c1)N=C1C(CC(=O)N1Cc1ccccc1)S2,309.10561,[M+H]+,20.0,test,Cc1ccc2c(c1)N=C1C(CC(=O)N1Cc1ccccc1)S2 +527895,CC(=O)CSc1nc2c(c(-c3ccccc3)c1C#N)CCC2,309.10561,[M+H]+,20.0,test,CC(=O)CSc1nc2c(c(-c3ccccc3)c1C#N)CCC2 +527896,CC(=O)CSc1nc2c(c(-c3ccccc3)c1C#N)CCC2,309.10561,[M+H]+,20.0,test,CC(=O)CSc1nc2c(c(-c3ccccc3)c1C#N)CCC2 +527897,CC(=O)CSc1nc2c(c(-c3ccccc3)c1C#N)CCC2,309.10561,[M+H]+,45.0,test,CC(=O)CSc1nc2c(c(-c3ccccc3)c1C#N)CCC2 +527898,CC(=O)CSc1nc2c(c(-c3ccccc3)c1C#N)CCC2,309.10561,[M+H]+,60.0,test,CC(=O)CSc1nc2c(c(-c3ccccc3)c1C#N)CCC2 +527899,CC(=O)CSc1nc2c(c(-c3ccccc3)c1C#N)CCC2,309.10561,[M+H]+,20.0,test,CC(=O)CSc1nc2c(c(-c3ccccc3)c1C#N)CCC2 +527900,CC(=O)CSc1nc2c(c(-c3ccccc3)c1C#N)CCC2,309.10561,[M+H]+,20.0,test,CC(=O)CSc1nc2c(c(-c3ccccc3)c1C#N)CCC2 +527901,CC(=O)CSc1nc2c(c(-c3ccccc3)c1C#N)CCC2,309.10561,[M+H]+,45.0,test,CC(=O)CSc1nc2c(c(-c3ccccc3)c1C#N)CCC2 +527902,CC(=O)CSc1nc2c(c(-c3ccccc3)c1C#N)CCC2,309.10561,[M+H]+,60.0,test,CC(=O)CSc1nc2c(c(-c3ccccc3)c1C#N)CCC2 +527903,CCSc1ccc(-c2nn(-c3ccccc3)cc2C=O)cc1,309.10561,[M+H]+,45.0,test,CCSc1ccc(-c2nn(-c3ccccc3)cc2C=O)cc1 +527904,CCSc1ccc(-c2nn(-c3ccccc3)cc2C=O)cc1,309.10561,[M+H]+,45.0,test,CCSc1ccc(-c2nn(-c3ccccc3)cc2C=O)cc1 +527905,CCSc1ccc(-c2nn(-c3ccccc3)cc2C=O)cc1,309.10561,[M+H]+,45.0,test,CCSc1ccc(-c2nn(-c3ccccc3)cc2C=O)cc1 +527906,CCSc1ccc(-c2nn(-c3ccccc3)cc2C=O)cc1,309.10561,[M+H]+,20.0,test,CCSc1ccc(-c2nn(-c3ccccc3)cc2C=O)cc1 +527907,CCSc1ccc(-c2nn(-c3ccccc3)cc2C=O)cc1,309.10561,[M+H]+,60.0,test,CCSc1ccc(-c2nn(-c3ccccc3)cc2C=O)cc1 +527908,CC(Sc1nc(=O)cc(-c2ccccc2)[nH]1)c1ccccc1,309.10561,[M+H]+,20.0,test,CC(Sc1nc(=O)cc(-c2ccccc2)[nH]1)c1ccccc1 +527909,CC(Sc1nc(=O)cc(-c2ccccc2)[nH]1)c1ccccc1,309.10561,[M+H]+,20.0,test,CC(Sc1nc(=O)cc(-c2ccccc2)[nH]1)c1ccccc1 +527910,CC(Sc1nc(=O)cc(-c2ccccc2)[nH]1)c1ccccc1,309.10561,[M+H]+,60.0,test,CC(Sc1nc(=O)cc(-c2ccccc2)[nH]1)c1ccccc1 +527911,CC(Sc1nc(=O)cc(-c2ccccc2)[nH]1)c1ccccc1,309.10561,[M+H]+,15.0,test,CC(Sc1nc(=O)cc(-c2ccccc2)[nH]1)c1ccccc1 +527912,CC(Sc1nc(=O)cc(-c2ccccc2)[nH]1)c1ccccc1,309.10561,[M+H]+,20.0,test,CC(Sc1nc(=O)cc(-c2ccccc2)[nH]1)c1ccccc1 +527913,CC(NC(=O)c1ccc(-c2cccs2)nc1)c1ccccc1,309.10561,[M+H]+,20.0,test,CC(NC(=O)c1ccc(-c2cccs2)nc1)c1ccccc1 +527914,CC(NC(=O)c1ccc(-c2cccs2)nc1)c1ccccc1,309.10561,[M+H]+,20.0,test,CC(NC(=O)c1ccc(-c2cccs2)nc1)c1ccccc1 +527915,CC(NC(=O)c1ccc(-c2cccs2)nc1)c1ccccc1,309.10561,[M+H]+,45.0,test,CC(NC(=O)c1ccc(-c2cccs2)nc1)c1ccccc1 +527916,CC(NC(=O)c1ccc(-c2cccs2)nc1)c1ccccc1,309.10561,[M+H]+,60.0,test,CC(NC(=O)c1ccc(-c2cccs2)nc1)c1ccccc1 +527917,CC(NC(=O)c1ccc(-c2cccs2)nc1)c1ccccc1,309.10561,[M+H]+,20.0,test,CC(NC(=O)c1ccc(-c2cccs2)nc1)c1ccccc1 +527918,CC(NC(=O)c1ccc(-c2cccs2)nc1)c1ccccc1,309.10561,[M+H]+,60.0,test,CC(NC(=O)c1ccc(-c2cccs2)nc1)c1ccccc1 +527919,CC(NC(=O)c1ccc(-c2cccs2)nc1)c1ccccc1,309.10561,[M+H]+,45.0,test,CC(NC(=O)c1ccc(-c2cccs2)nc1)c1ccccc1 +527920,CC(NC(=O)c1ccc(-c2cccs2)nc1)c1ccccc1,309.10561,[M+H]+,20.0,test,CC(NC(=O)c1ccc(-c2cccs2)nc1)c1ccccc1 +527921,S=C(NCc1ccco1)Nc1ccc(-c2ccccc2)cc1,309.10561,[M+H]+,20.0,test,S=C(NCc1ccco1)Nc1ccc(-c2ccccc2)cc1 +527922,S=C(NCc1ccco1)Nc1ccc(-c2ccccc2)cc1,309.10561,[M+H]+,20.0,test,S=C(NCc1ccco1)Nc1ccc(-c2ccccc2)cc1 +527923,S=C(NCc1ccco1)Nc1ccc(-c2ccccc2)cc1,309.10561,[M+H]+,60.0,test,S=C(NCc1ccco1)Nc1ccc(-c2ccccc2)cc1 +527924,S=C(NCc1ccco1)Nc1ccc(-c2ccccc2)cc1,309.10561,[M+H]+,30.0,test,S=C(NCc1ccco1)Nc1ccc(-c2ccccc2)cc1 +527925,S=C(NCc1ccco1)Nc1ccc(-c2ccccc2)cc1,309.10561,[M+H]+,20.0,test,S=C(NCc1ccco1)Nc1ccc(-c2ccccc2)cc1 +527926,Cc1ccc(-n2c(C)cn(C(=O)c3ccccc3)c2=S)cc1,309.10561,[M+H]+,20.0,test,Cc1ccc(-n2c(C)cn(C(=O)c3ccccc3)c2=S)cc1 +527927,Cc1ccc(-n2c(C)cn(C(=O)c3ccccc3)c2=S)cc1,309.10561,[M+H]+,20.0,test,Cc1ccc(-n2c(C)cn(C(=O)c3ccccc3)c2=S)cc1 +527928,Cc1ccc(-n2c(C)cn(C(=O)c3ccccc3)c2=S)cc1,309.10561,[M+H]+,45.0,test,Cc1ccc(-n2c(C)cn(C(=O)c3ccccc3)c2=S)cc1 +527929,Cc1ccc(-n2c(C)cn(C(=O)c3ccccc3)c2=S)cc1,309.10561,[M+H]+,60.0,test,Cc1ccc(-n2c(C)cn(C(=O)c3ccccc3)c2=S)cc1 +527930,Cc1ccc(-n2c(C)cn(C(=O)c3ccccc3)c2=S)cc1,309.10561,[M+H]+,20.0,test,Cc1ccc(-n2c(C)cn(C(=O)c3ccccc3)c2=S)cc1 +527931,O=C(NCCSc1ccccc1)c1ccc2ccccc2n1,309.10561,[M+H]+,20.0,test,O=C(NCCSc1ccccc1)c1ccc2ccccc2n1 +527932,O=C(NCCSc1ccccc1)c1ccc2ccccc2n1,309.10561,[M+H]+,20.0,test,O=C(NCCSc1ccccc1)c1ccc2ccccc2n1 +527933,O=C(NCCSc1ccccc1)c1ccc2ccccc2n1,309.10561,[M+H]+,60.0,test,O=C(NCCSc1ccccc1)c1ccc2ccccc2n1 +527934,O=C(NCCSc1ccccc1)c1ccc2ccccc2n1,309.10561,[M+H]+,30.0,test,O=C(NCCSc1ccccc1)c1ccc2ccccc2n1 +527935,O=C(NCCSc1ccccc1)c1ccc2ccccc2n1,309.10561,[M+H]+,20.0,test,O=C(NCCSc1ccccc1)c1ccc2ccccc2n1 +527936,O=C(NCCSc1ccccc1)c1ccc2ccccc2n1,309.10561,[M+H]+,60.0,test,O=C(NCCSc1ccccc1)c1ccc2ccccc2n1 +527937,O=C(NCCSc1ccccc1)c1ccc2ccccc2n1,309.10561,[M+H]+,30.0,test,O=C(NCCSc1ccccc1)c1ccc2ccccc2n1 +527938,O=C(NCCSc1ccccc1)c1ccc2ccccc2n1,309.10561,[M+H]+,20.0,test,O=C(NCCSc1ccccc1)c1ccc2ccccc2n1 +527939,CC(C(=O)Nc1nccs1)(c1ccccc1)c1ccccc1,309.10561,[M+H]+,20.0,test,CC(C(=O)Nc1nccs1)(c1ccccc1)c1ccccc1 +527940,CC(C(=O)Nc1nccs1)(c1ccccc1)c1ccccc1,309.10561,[M+H]+,20.0,test,CC(C(=O)Nc1nccs1)(c1ccccc1)c1ccccc1 +527941,CC(C(=O)Nc1nccs1)(c1ccccc1)c1ccccc1,309.10561,[M+H]+,60.0,test,CC(C(=O)Nc1nccs1)(c1ccccc1)c1ccccc1 +527942,CC(C(=O)Nc1nccs1)(c1ccccc1)c1ccccc1,309.10561,[M+H]+,30.0,test,CC(C(=O)Nc1nccs1)(c1ccccc1)c1ccccc1 +527943,CC(C(=O)Nc1nccs1)(c1ccccc1)c1ccccc1,309.10561,[M+H]+,20.0,test,CC(C(=O)Nc1nccs1)(c1ccccc1)c1ccccc1 +527944,CC(C(=O)Nc1nccs1)(c1ccccc1)c1ccccc1,309.10561,[M+H]+,60.0,test,CC(C(=O)Nc1nccs1)(c1ccccc1)c1ccccc1 +527945,CC(C(=O)Nc1nccs1)(c1ccccc1)c1ccccc1,309.10561,[M+H]+,30.0,test,CC(C(=O)Nc1nccs1)(c1ccccc1)c1ccccc1 +527946,CC(C(=O)Nc1nccs1)(c1ccccc1)c1ccccc1,309.10561,[M+H]+,20.0,test,CC(C(=O)Nc1nccs1)(c1ccccc1)c1ccccc1 +527947,Cc1ccc2sc(-c3ccc(NC(=O)C4CC4)cc3)nc2c1,309.10561,[M+H]+,20.0,test,Cc1ccc2sc(-c3ccc(NC(=O)C4CC4)cc3)nc2c1 +527948,Cc1ccc2sc(-c3ccc(NC(=O)C4CC4)cc3)nc2c1,309.10561,[M+H]+,20.0,test,Cc1ccc2sc(-c3ccc(NC(=O)C4CC4)cc3)nc2c1 +527949,Cc1ccc2sc(-c3ccc(NC(=O)C4CC4)cc3)nc2c1,309.10561,[M+H]+,45.0,test,Cc1ccc2sc(-c3ccc(NC(=O)C4CC4)cc3)nc2c1 +527950,Cc1ccc2sc(-c3ccc(NC(=O)C4CC4)cc3)nc2c1,309.10561,[M+H]+,60.0,test,Cc1ccc2sc(-c3ccc(NC(=O)C4CC4)cc3)nc2c1 +527951,Cc1ccc2sc(-c3ccc(NC(=O)C4CC4)cc3)nc2c1,309.10561,[M+H]+,20.0,test,Cc1ccc2sc(-c3ccc(NC(=O)C4CC4)cc3)nc2c1 +527952,Cc1ccc2sc(-c3ccc(NC(=O)C4CC4)cc3)nc2c1,309.10561,[M+H]+,45.0,test,Cc1ccc2sc(-c3ccc(NC(=O)C4CC4)cc3)nc2c1 +527953,Cc1ccc2sc(-c3ccc(NC(=O)C4CC4)cc3)nc2c1,309.10561,[M+H]+,60.0,test,Cc1ccc2sc(-c3ccc(NC(=O)C4CC4)cc3)nc2c1 +527954,Cc1ccc2sc(-c3ccc(NC(=O)C4CC4)cc3)nc2c1,309.10561,[M+H]+,20.0,test,Cc1ccc2sc(-c3ccc(NC(=O)C4CC4)cc3)nc2c1 +527955,O=C(Cc1ccccc1)Nc1ncc(Cc2ccccc2)s1,309.10561,[M+H]+,20.0,test,O=C(Cc1ccccc1)Nc1ncc(Cc2ccccc2)s1 +527956,O=C(Cc1ccccc1)Nc1ncc(Cc2ccccc2)s1,309.10561,[M+H]+,20.0,test,O=C(Cc1ccccc1)Nc1ncc(Cc2ccccc2)s1 +527957,O=C(Cc1ccccc1)Nc1ncc(Cc2ccccc2)s1,309.10561,[M+H]+,60.0,test,O=C(Cc1ccccc1)Nc1ncc(Cc2ccccc2)s1 +527958,O=C(Cc1ccccc1)Nc1ncc(Cc2ccccc2)s1,309.10561,[M+H]+,30.0,test,O=C(Cc1ccccc1)Nc1ncc(Cc2ccccc2)s1 +527959,O=C(Cc1ccccc1)Nc1ncc(Cc2ccccc2)s1,309.10561,[M+H]+,20.0,test,O=C(Cc1ccccc1)Nc1ncc(Cc2ccccc2)s1 +527960,O=C(Cc1ccccc1)Nc1ncc(Cc2ccccc2)s1,309.10561,[M+H]+,60.0,test,O=C(Cc1ccccc1)Nc1ncc(Cc2ccccc2)s1 +527961,O=C(Cc1ccccc1)Nc1ncc(Cc2ccccc2)s1,309.10561,[M+H]+,20.0,test,O=C(Cc1ccccc1)Nc1ncc(Cc2ccccc2)s1 +527962,O=C(Cc1ccccc1)Nc1ncc(Cc2ccccc2)s1,309.10561,[M+H]+,30.0,test,O=C(Cc1ccccc1)Nc1ncc(Cc2ccccc2)s1 +527963,Cc1ccc2nc(NC(=O)C3CC3c3ccccc3)sc2c1,309.10561,[M+H]+,20.0,test,Cc1ccc2nc(NC(=O)C3CC3c3ccccc3)sc2c1 +527964,Cc1ccc2nc(NC(=O)C3CC3c3ccccc3)sc2c1,309.10561,[M+H]+,20.0,test,Cc1ccc2nc(NC(=O)C3CC3c3ccccc3)sc2c1 +527965,Cc1ccc2nc(NC(=O)C3CC3c3ccccc3)sc2c1,309.10561,[M+H]+,60.0,test,Cc1ccc2nc(NC(=O)C3CC3c3ccccc3)sc2c1 +527966,Cc1ccc2nc(NC(=O)C3CC3c3ccccc3)sc2c1,309.10561,[M+H]+,30.0,test,Cc1ccc2nc(NC(=O)C3CC3c3ccccc3)sc2c1 +527967,Cc1ccc2nc(NC(=O)C3CC3c3ccccc3)sc2c1,309.10561,[M+H]+,20.0,test,Cc1ccc2nc(NC(=O)C3CC3c3ccccc3)sc2c1 +527968,Cc1ccc2nc(NC(=O)C3CC3c3ccccc3)sc2c1,309.10561,[M+H]+,60.0,test,Cc1ccc2nc(NC(=O)C3CC3c3ccccc3)sc2c1 +527969,Cc1ccc2nc(NC(=O)C3CC3c3ccccc3)sc2c1,309.10561,[M+H]+,20.0,test,Cc1ccc2nc(NC(=O)C3CC3c3ccccc3)sc2c1 +527970,Cc1ccc2nc(NC(=O)C3CC3c3ccccc3)sc2c1,309.10561,[M+H]+,30.0,test,Cc1ccc2nc(NC(=O)C3CC3c3ccccc3)sc2c1 +527971,O=C(NCc1ccccc1-c1ccsc1)Nc1ccccc1,309.10561,[M+H]+,20.0,test,O=C(NCc1ccccc1-c1ccsc1)Nc1ccccc1 +527972,O=C(NCc1ccccc1-c1ccsc1)Nc1ccccc1,309.10561,[M+H]+,20.0,test,O=C(NCc1ccccc1-c1ccsc1)Nc1ccccc1 +527973,O=C(NCc1ccccc1-c1ccsc1)Nc1ccccc1,309.10561,[M+H]+,60.0,test,O=C(NCc1ccccc1-c1ccsc1)Nc1ccccc1 +527974,O=C(NCc1ccccc1-c1ccsc1)Nc1ccccc1,309.10561,[M+H]+,15.0,test,O=C(NCc1ccccc1-c1ccsc1)Nc1ccccc1 +527975,O=C(NCc1ccccc1-c1ccsc1)Nc1ccccc1,309.10561,[M+H]+,20.0,test,O=C(NCc1ccccc1-c1ccsc1)Nc1ccccc1 +527976,Cc1ccc(C(=O)Nc2ncc(Cc3ccccc3)s2)cc1,309.10561,[M+H]+,20.0,test,Cc1ccc(C(=O)Nc2ncc(Cc3ccccc3)s2)cc1 +527977,Cc1ccc(C(=O)Nc2ncc(Cc3ccccc3)s2)cc1,309.10561,[M+H]+,20.0,test,Cc1ccc(C(=O)Nc2ncc(Cc3ccccc3)s2)cc1 +527978,Cc1ccc(C(=O)Nc2ncc(Cc3ccccc3)s2)cc1,309.10561,[M+H]+,60.0,test,Cc1ccc(C(=O)Nc2ncc(Cc3ccccc3)s2)cc1 +527979,Cc1ccc(C(=O)Nc2ncc(Cc3ccccc3)s2)cc1,309.10561,[M+H]+,30.0,test,Cc1ccc(C(=O)Nc2ncc(Cc3ccccc3)s2)cc1 +527980,Cc1ccc(C(=O)Nc2ncc(Cc3ccccc3)s2)cc1,309.10561,[M+H]+,20.0,test,Cc1ccc(C(=O)Nc2ncc(Cc3ccccc3)s2)cc1 +527981,Cc1ccc(C(=O)Nc2ncc(Cc3ccccc3)s2)cc1,309.10561,[M+H]+,60.0,test,Cc1ccc(C(=O)Nc2ncc(Cc3ccccc3)s2)cc1 +527982,Cc1ccc(C(=O)Nc2ncc(Cc3ccccc3)s2)cc1,309.10561,[M+H]+,30.0,test,Cc1ccc(C(=O)Nc2ncc(Cc3ccccc3)s2)cc1 +527983,Cc1ccc(C(=O)Nc2ncc(Cc3ccccc3)s2)cc1,309.10561,[M+H]+,20.0,test,Cc1ccc(C(=O)Nc2ncc(Cc3ccccc3)s2)cc1 +527984,Cc1c(C(=O)Nc2ccc(Cc3ccncc3)cc2)ccnn1,303.12514,[M-H]-,20.0,test,Cc1nnccc1C(=O)Nc1ccc(Cc2ccncc2)cc1 +527985,Cc1c(C(=O)Nc2ccc(Cc3ccncc3)cc2)ccnn1,303.12514,[M-H]-,20.0,test,Cc1nnccc1C(=O)Nc1ccc(Cc2ccncc2)cc1 +527986,Cc1c(C(=O)Nc2ccc(Cc3ccncc3)cc2)ccnn1,303.12514,[M-H]-,60.0,test,Cc1nnccc1C(=O)Nc1ccc(Cc2ccncc2)cc1 +527987,Cc1c(C(=O)Nc2ccc(Cc3ccncc3)cc2)ccnn1,303.12514,[M-H]-,20.0,test,Cc1nnccc1C(=O)Nc1ccc(Cc2ccncc2)cc1 +527988,Cc1c(C(=O)Nc2ccc(Cc3ccncc3)cc2)ccnn1,303.12514,[M-H]-,45.0,test,Cc1nnccc1C(=O)Nc1ccc(Cc2ccncc2)cc1 +527989,Cc1c(C(=O)Nc2ccc(Cc3ccncc3)cc2)ccnn1,303.12514,[M-H]-,60.0,test,Cc1nnccc1C(=O)Nc1ccc(Cc2ccncc2)cc1 +527990,Cc1c(C(=O)Nc2ccc(Cc3ccncc3)cc2)ccnn1,303.12514,[M-H]-,20.0,test,Cc1nnccc1C(=O)Nc1ccc(Cc2ccncc2)cc1 +527991,Cc1c(C(=O)Nc2ccc(Cc3ccncc3)cc2)ccnn1,303.12514,[M-H]-,45.0,test,Cc1nnccc1C(=O)Nc1ccc(Cc2ccncc2)cc1 +527992,Cc1c(C(=O)Nc2ccc(Cc3ccncc3)cc2)ccnn1,305.13969,[M+H]+,20.0,test,Cc1nnccc1C(=O)Nc1ccc(Cc2ccncc2)cc1 +527993,Cc1c(C(=O)Nc2ccc(Cc3ccncc3)cc2)ccnn1,305.13969,[M+H]+,20.0,test,Cc1nnccc1C(=O)Nc1ccc(Cc2ccncc2)cc1 +527994,Cc1c(C(=O)Nc2ccc(Cc3ccncc3)cc2)ccnn1,305.13969,[M+H]+,60.0,test,Cc1nnccc1C(=O)Nc1ccc(Cc2ccncc2)cc1 +527995,Cc1c(C(=O)Nc2ccc(Cc3ccncc3)cc2)ccnn1,305.13969,[M+H]+,15.0,test,Cc1nnccc1C(=O)Nc1ccc(Cc2ccncc2)cc1 +527996,Cc1c(C(=O)Nc2ccc(Cc3ccncc3)cc2)ccnn1,305.13969,[M+H]+,20.0,test,Cc1nnccc1C(=O)Nc1ccc(Cc2ccncc2)cc1 +527997,N=C(N)c1ccc(-c2ccc(-c3ccc(C(=N)N)cc3)o2)cc1,305.13969,[M+H]+,20.0,test,N=C(N)c1ccc(-c2ccc(-c3ccc(C(=N)N)cc3)o2)cc1 +527998,N=C(N)c1ccc(-c2ccc(-c3ccc(C(=N)N)cc3)o2)cc1,305.13969,[M+H]+,20.0,test,N=C(N)c1ccc(-c2ccc(-c3ccc(C(=N)N)cc3)o2)cc1 +527999,N=C(N)c1ccc(-c2ccc(-c3ccc(C(=N)N)cc3)o2)cc1,305.13969,[M+H]+,60.0,test,N=C(N)c1ccc(-c2ccc(-c3ccc(C(=N)N)cc3)o2)cc1 +528000,N=C(N)c1ccc(-c2ccc(-c3ccc(C(=N)N)cc3)o2)cc1,305.13969,[M+H]+,20.0,test,N=C(N)c1ccc(-c2ccc(-c3ccc(C(=N)N)cc3)o2)cc1 +528001,N=C(N)c1ccc(-c2ccc(-c3ccc(C(=N)N)cc3)o2)cc1,305.13969,[M+H]+,45.0,test,N=C(N)c1ccc(-c2ccc(-c3ccc(C(=N)N)cc3)o2)cc1 +528002,Cc1cc2cc(C(=O)N/N=C/c3cnccc3)c(C)nc2cc1,303.12514,[M-H]-,20.0,test,Cc1ccc2nc(C)c(C(=O)N/N=C/c3cccnc3)cc2c1 +528003,Cc1cc2cc(C(=O)N/N=C/c3cnccc3)c(C)nc2cc1,303.12514,[M-H]-,20.0,test,Cc1ccc2nc(C)c(C(=O)N/N=C/c3cccnc3)cc2c1 +528004,Cc1cc2cc(C(=O)N/N=C/c3cnccc3)c(C)nc2cc1,303.12514,[M-H]-,60.0,test,Cc1ccc2nc(C)c(C(=O)N/N=C/c3cccnc3)cc2c1 +528005,Cc1cc2cc(C(=O)N/N=C/c3cnccc3)c(C)nc2cc1,303.12514,[M-H]-,30.0,test,Cc1ccc2nc(C)c(C(=O)N/N=C/c3cccnc3)cc2c1 +528006,Cc1cc2cc(C(=O)N/N=C/c3cnccc3)c(C)nc2cc1,303.12514,[M-H]-,20.0,test,Cc1ccc2nc(C)c(C(=O)N/N=C/c3cccnc3)cc2c1 +528007,Cc1cc2cc(C(=O)N/N=C/c3cnccc3)c(C)nc2cc1,303.12514,[M-H]-,60.0,test,Cc1ccc2nc(C)c(C(=O)N/N=C/c3cccnc3)cc2c1 +528008,Cc1cc2cc(C(=O)N/N=C/c3cnccc3)c(C)nc2cc1,303.12514,[M-H]-,30.0,test,Cc1ccc2nc(C)c(C(=O)N/N=C/c3cccnc3)cc2c1 +528009,Cc1cc2cc(C(=O)N/N=C/c3cnccc3)c(C)nc2cc1,303.12514,[M-H]-,20.0,test,Cc1ccc2nc(C)c(C(=O)N/N=C/c3cccnc3)cc2c1 +528010,Cc1cc2cc(C(=O)N/N=C/c3cnccc3)c(C)nc2cc1,339.10181,[M+Cl]-,20.0,test,Cc1ccc2nc(C)c(C(=O)N/N=C/c3cccnc3)cc2c1 +528011,Cc1cc2cc(C(=O)N/N=C/c3cnccc3)c(C)nc2cc1,339.10181,[M+Cl]-,20.0,test,Cc1ccc2nc(C)c(C(=O)N/N=C/c3cccnc3)cc2c1 +528012,Cc1cc2cc(C(=O)N/N=C/c3cnccc3)c(C)nc2cc1,339.10181,[M+Cl]-,60.0,test,Cc1ccc2nc(C)c(C(=O)N/N=C/c3cccnc3)cc2c1 +528013,Cc1cc2cc(C(=O)N/N=C/c3cnccc3)c(C)nc2cc1,339.10181,[M+Cl]-,20.0,test,Cc1ccc2nc(C)c(C(=O)N/N=C/c3cccnc3)cc2c1 +528014,Cc1cc2cc(C(=O)N/N=C/c3cnccc3)c(C)nc2cc1,305.13969,[M+H]+,20.0,test,Cc1ccc2nc(C)c(C(=O)N/N=C/c3cccnc3)cc2c1 +528015,Cc1cc2cc(C(=O)N/N=C/c3cnccc3)c(C)nc2cc1,305.13969,[M+H]+,20.0,test,Cc1ccc2nc(C)c(C(=O)N/N=C/c3cccnc3)cc2c1 +528016,Cc1cc2cc(C(=O)N/N=C/c3cnccc3)c(C)nc2cc1,305.13969,[M+H]+,60.0,test,Cc1ccc2nc(C)c(C(=O)N/N=C/c3cccnc3)cc2c1 +528017,Cc1cc2cc(C(=O)N/N=C/c3cnccc3)c(C)nc2cc1,305.13969,[M+H]+,20.0,test,Cc1ccc2nc(C)c(C(=O)N/N=C/c3cccnc3)cc2c1 +528018,Cc1cc2cc(C(=O)N/N=C/c3cnccc3)c(C)nc2cc1,305.13969,[M+H]+,45.0,test,Cc1ccc2nc(C)c(C(=O)N/N=C/c3cccnc3)cc2c1 +528019,Cc1cc2cc(C(=O)N/N=C/c3cnccc3)c(C)nc2cc1,305.13969,[M+H]+,60.0,test,Cc1ccc2nc(C)c(C(=O)N/N=C/c3cccnc3)cc2c1 +528020,Cc1cc2cc(C(=O)N/N=C/c3cnccc3)c(C)nc2cc1,305.13969,[M+H]+,20.0,test,Cc1ccc2nc(C)c(C(=O)N/N=C/c3cccnc3)cc2c1 +528021,Cc1cc2cc(C(=O)N/N=C/c3cnccc3)c(C)nc2cc1,305.13969,[M+H]+,45.0,test,Cc1ccc2nc(C)c(C(=O)N/N=C/c3cccnc3)cc2c1 +528022,O=C(CCc1ccccc1)Nc1cnc(-c2cccnc2)nc1,303.12514,[M-H]-,20.0,test,O=C(CCc1ccccc1)Nc1cnc(-c2cccnc2)nc1 +528023,O=C(CCc1ccccc1)Nc1cnc(-c2cccnc2)nc1,303.12514,[M-H]-,20.0,test,O=C(CCc1ccccc1)Nc1cnc(-c2cccnc2)nc1 +528024,O=C(CCc1ccccc1)Nc1cnc(-c2cccnc2)nc1,303.12514,[M-H]-,45.0,test,O=C(CCc1ccccc1)Nc1cnc(-c2cccnc2)nc1 +528025,O=C(CCc1ccccc1)Nc1cnc(-c2cccnc2)nc1,303.12514,[M-H]-,60.0,test,O=C(CCc1ccccc1)Nc1cnc(-c2cccnc2)nc1 +528026,O=C(CCc1ccccc1)Nc1cnc(-c2cccnc2)nc1,303.12514,[M-H]-,20.0,test,O=C(CCc1ccccc1)Nc1cnc(-c2cccnc2)nc1 +528027,O=C(CCc1ccccc1)Nc1cnc(-c2cccnc2)nc1,303.12514,[M-H]-,20.0,test,O=C(CCc1ccccc1)Nc1cnc(-c2cccnc2)nc1 +528028,O=C(CCc1ccccc1)Nc1cnc(-c2cccnc2)nc1,303.12514,[M-H]-,45.0,test,O=C(CCc1ccccc1)Nc1cnc(-c2cccnc2)nc1 +528029,O=C(CCc1ccccc1)Nc1cnc(-c2cccnc2)nc1,303.12514,[M-H]-,60.0,test,O=C(CCc1ccccc1)Nc1cnc(-c2cccnc2)nc1 +528030,O=C(CCc1ccccc1)Nc1cnc(-c2cccnc2)nc1,339.10181,[M+Cl]-,20.0,test,O=C(CCc1ccccc1)Nc1cnc(-c2cccnc2)nc1 +528031,O=C(CCc1ccccc1)Nc1cnc(-c2cccnc2)nc1,339.10181,[M+Cl]-,20.0,test,O=C(CCc1ccccc1)Nc1cnc(-c2cccnc2)nc1 +528032,O=C(CCc1ccccc1)Nc1cnc(-c2cccnc2)nc1,339.10181,[M+Cl]-,60.0,test,O=C(CCc1ccccc1)Nc1cnc(-c2cccnc2)nc1 +528033,O=C(CCc1ccccc1)Nc1cnc(-c2cccnc2)nc1,339.10181,[M+Cl]-,15.0,test,O=C(CCc1ccccc1)Nc1cnc(-c2cccnc2)nc1 +528034,O=C(CCc1ccccc1)Nc1cnc(-c2cccnc2)nc1,339.10181,[M+Cl]-,20.0,test,O=C(CCc1ccccc1)Nc1cnc(-c2cccnc2)nc1 +528035,Cc1ccc2nc(C)c(C(=O)N/N=C/c3cccnc3)cc2c1,303.12514,[M-H]-,20.0,test,Cc1ccc2nc(C)c(C(=O)N/N=C/c3cccnc3)cc2c1 +528036,Cc1ccc2nc(C)c(C(=O)N/N=C/c3cccnc3)cc2c1,303.12514,[M-H]-,20.0,test,Cc1ccc2nc(C)c(C(=O)N/N=C/c3cccnc3)cc2c1 +528037,Cc1ccc2nc(C)c(C(=O)N/N=C/c3cccnc3)cc2c1,303.12514,[M-H]-,45.0,test,Cc1ccc2nc(C)c(C(=O)N/N=C/c3cccnc3)cc2c1 +528038,Cc1ccc2nc(C)c(C(=O)N/N=C/c3cccnc3)cc2c1,303.12514,[M-H]-,60.0,test,Cc1ccc2nc(C)c(C(=O)N/N=C/c3cccnc3)cc2c1 +528039,Cc1ccc2nc(C)c(C(=O)N/N=C/c3cccnc3)cc2c1,303.12514,[M-H]-,20.0,test,Cc1ccc2nc(C)c(C(=O)N/N=C/c3cccnc3)cc2c1 +528040,Cn1cnc2cc(CNC(=O)c3ccc4cc[nH]c4c3)ccc21,303.12514,[M-H]-,20.0,test,Cn1cnc2cc(CNC(=O)c3ccc4cc[nH]c4c3)ccc21 +528041,Cn1cnc2cc(CNC(=O)c3ccc4cc[nH]c4c3)ccc21,303.12514,[M-H]-,20.0,test,Cn1cnc2cc(CNC(=O)c3ccc4cc[nH]c4c3)ccc21 +528042,Cn1cnc2cc(CNC(=O)c3ccc4cc[nH]c4c3)ccc21,303.12514,[M-H]-,60.0,test,Cn1cnc2cc(CNC(=O)c3ccc4cc[nH]c4c3)ccc21 +528043,Cn1cnc2cc(CNC(=O)c3ccc4cc[nH]c4c3)ccc21,303.12514,[M-H]-,20.0,test,Cn1cnc2cc(CNC(=O)c3ccc4cc[nH]c4c3)ccc21 +528044,Cn1cnc2cc(CNC(=O)c3ccc4cc[nH]c4c3)ccc21,303.12514,[M-H]-,20.0,test,Cn1cnc2cc(CNC(=O)c3ccc4cc[nH]c4c3)ccc21 +528045,Cn1cnc2cc(CNC(=O)c3ccc4cc[nH]c4c3)ccc21,303.12514,[M-H]-,60.0,test,Cn1cnc2cc(CNC(=O)c3ccc4cc[nH]c4c3)ccc21 +528046,Cn1cnc2cc(CNC(=O)c3ccc4cc[nH]c4c3)ccc21,349.13061,[M+FA]-,20.0,test,Cn1cnc2cc(CNC(=O)c3ccc4cc[nH]c4c3)ccc21 +528047,Cn1cnc2cc(CNC(=O)c3ccc4cc[nH]c4c3)ccc21,349.13061,[M+FA]-,20.0,test,Cn1cnc2cc(CNC(=O)c3ccc4cc[nH]c4c3)ccc21 +528048,Cn1cnc2cc(CNC(=O)c3ccc4cc[nH]c4c3)ccc21,349.13061,[M+FA]-,60.0,test,Cn1cnc2cc(CNC(=O)c3ccc4cc[nH]c4c3)ccc21 +528049,Cn1cnc2cc(CNC(=O)c3ccc4cc[nH]c4c3)ccc21,349.13061,[M+FA]-,15.0,test,Cn1cnc2cc(CNC(=O)c3ccc4cc[nH]c4c3)ccc21 +528050,Cn1cnc2cc(CNC(=O)c3ccc4cc[nH]c4c3)ccc21,349.13061,[M+FA]-,20.0,test,Cn1cnc2cc(CNC(=O)c3ccc4cc[nH]c4c3)ccc21 +528051,Cn1cnc2cc(CNC(=O)c3ccc4cc[nH]c4c3)ccc21,349.13061,[M+FA]-,15.0,test,Cn1cnc2cc(CNC(=O)c3ccc4cc[nH]c4c3)ccc21 +528052,Cn1cnc2cc(CNC(=O)c3ccc4cc[nH]c4c3)ccc21,349.13061,[M+FA]-,20.0,test,Cn1cnc2cc(CNC(=O)c3ccc4cc[nH]c4c3)ccc21 +528053,Cn1cnc2cc(CNC(=O)c3ccc4cc[nH]c4c3)ccc21,349.13061,[M+FA]-,60.0,test,Cn1cnc2cc(CNC(=O)c3ccc4cc[nH]c4c3)ccc21 +528054,Cc1cc(C(=O)Nc2cccc3ncccc23)nc(C2CC2)n1,305.13969,[M+H]+,20.0,test,Cc1cc(C(=O)Nc2cccc3ncccc23)nc(C2CC2)n1 +528055,Cc1cc(C(=O)Nc2cccc3ncccc23)nc(C2CC2)n1,305.13969,[M+H]+,20.0,test,Cc1cc(C(=O)Nc2cccc3ncccc23)nc(C2CC2)n1 +528056,Cc1cc(C(=O)Nc2cccc3ncccc23)nc(C2CC2)n1,305.13969,[M+H]+,45.0,test,Cc1cc(C(=O)Nc2cccc3ncccc23)nc(C2CC2)n1 +528057,Cc1cc(C(=O)Nc2cccc3ncccc23)nc(C2CC2)n1,305.13969,[M+H]+,60.0,test,Cc1cc(C(=O)Nc2cccc3ncccc23)nc(C2CC2)n1 +528058,Cc1cc(C(=O)Nc2cccc3ncccc23)nc(C2CC2)n1,305.13969,[M+H]+,20.0,test,Cc1cc(C(=O)Nc2cccc3ncccc23)nc(C2CC2)n1 +528059,Cc1cc(C(=O)Nc2cccc3ncccc23)nc(C2CC2)n1,305.13969,[M+H]+,60.0,test,Cc1cc(C(=O)Nc2cccc3ncccc23)nc(C2CC2)n1 +528060,Cc1cc(C(=O)Nc2cccc3ncccc23)nc(C2CC2)n1,305.13969,[M+H]+,45.0,test,Cc1cc(C(=O)Nc2cccc3ncccc23)nc(C2CC2)n1 +528061,Cc1cc(C(=O)Nc2cccc3ncccc23)nc(C2CC2)n1,305.13969,[M+H]+,20.0,test,Cc1cc(C(=O)Nc2cccc3ncccc23)nc(C2CC2)n1 +528062,Cn1cnc2cc(CNC(=O)c3ccc4cc[nH]c4c3)ccc21,305.13969,[M+H]+,20.0,test,Cn1cnc2cc(CNC(=O)c3ccc4cc[nH]c4c3)ccc21 +528063,Cn1cnc2cc(CNC(=O)c3ccc4cc[nH]c4c3)ccc21,305.13969,[M+H]+,20.0,test,Cn1cnc2cc(CNC(=O)c3ccc4cc[nH]c4c3)ccc21 +528064,Cn1cnc2cc(CNC(=O)c3ccc4cc[nH]c4c3)ccc21,305.13969,[M+H]+,45.0,test,Cn1cnc2cc(CNC(=O)c3ccc4cc[nH]c4c3)ccc21 +528065,Cn1cnc2cc(CNC(=O)c3ccc4cc[nH]c4c3)ccc21,305.13969,[M+H]+,60.0,test,Cn1cnc2cc(CNC(=O)c3ccc4cc[nH]c4c3)ccc21 +528066,Cn1cnc2cc(CNC(=O)c3ccc4cc[nH]c4c3)ccc21,305.13969,[M+H]+,20.0,test,Cn1cnc2cc(CNC(=O)c3ccc4cc[nH]c4c3)ccc21 +528067,Cn1cnc2cc(CNC(=O)c3ccc4cc[nH]c4c3)ccc21,305.13969,[M+H]+,60.0,test,Cn1cnc2cc(CNC(=O)c3ccc4cc[nH]c4c3)ccc21 +528068,Cn1cnc2cc(CNC(=O)c3ccc4cc[nH]c4c3)ccc21,305.13969,[M+H]+,45.0,test,Cn1cnc2cc(CNC(=O)c3ccc4cc[nH]c4c3)ccc21 +528069,Cn1cnc2cc(CNC(=O)c3ccc4cc[nH]c4c3)ccc21,305.13969,[M+H]+,20.0,test,Cn1cnc2cc(CNC(=O)c3ccc4cc[nH]c4c3)ccc21 +528070,Cc1ccc2nc(C)c(C(=O)N/N=C/c3cccnc3)cc2c1,305.13969,[M+H]+,20.0,test,Cc1ccc2nc(C)c(C(=O)N/N=C/c3cccnc3)cc2c1 +528071,Cc1ccc2nc(C)c(C(=O)N/N=C/c3cccnc3)cc2c1,305.13969,[M+H]+,20.0,test,Cc1ccc2nc(C)c(C(=O)N/N=C/c3cccnc3)cc2c1 +528072,Cc1ccc2nc(C)c(C(=O)N/N=C/c3cccnc3)cc2c1,305.13969,[M+H]+,45.0,test,Cc1ccc2nc(C)c(C(=O)N/N=C/c3cccnc3)cc2c1 +528073,Cc1ccc2nc(C)c(C(=O)N/N=C/c3cccnc3)cc2c1,305.13969,[M+H]+,60.0,test,Cc1ccc2nc(C)c(C(=O)N/N=C/c3cccnc3)cc2c1 +528074,Cc1ccc2nc(C)c(C(=O)N/N=C/c3cccnc3)cc2c1,305.13969,[M+H]+,20.0,test,Cc1ccc2nc(C)c(C(=O)N/N=C/c3cccnc3)cc2c1 +528075,Cc1ccc2nc(C)c(C(=O)N/N=C/c3cccnc3)cc2c1,305.13969,[M+H]+,60.0,test,Cc1ccc2nc(C)c(C(=O)N/N=C/c3cccnc3)cc2c1 +528076,Cc1ccc2nc(C)c(C(=O)N/N=C/c3cccnc3)cc2c1,305.13969,[M+H]+,45.0,test,Cc1ccc2nc(C)c(C(=O)N/N=C/c3cccnc3)cc2c1 +528077,Cc1ccc2nc(C)c(C(=O)N/N=C/c3cccnc3)cc2c1,305.13969,[M+H]+,20.0,test,Cc1ccc2nc(C)c(C(=O)N/N=C/c3cccnc3)cc2c1 +528078,O=C(Nc1cccc2ncccc12)c1ncnc2c1CCCC2,305.13969,[M+H]+,20.0,test,O=C(Nc1cccc2ncccc12)c1ncnc2c1CCCC2 +528079,O=C(Nc1cccc2ncccc12)c1ncnc2c1CCCC2,305.13969,[M+H]+,20.0,test,O=C(Nc1cccc2ncccc12)c1ncnc2c1CCCC2 +528080,O=C(Nc1cccc2ncccc12)c1ncnc2c1CCCC2,305.13969,[M+H]+,45.0,test,O=C(Nc1cccc2ncccc12)c1ncnc2c1CCCC2 +528081,O=C(Nc1cccc2ncccc12)c1ncnc2c1CCCC2,305.13969,[M+H]+,60.0,test,O=C(Nc1cccc2ncccc12)c1ncnc2c1CCCC2 +528082,O=C(Nc1cccc2ncccc12)c1ncnc2c1CCCC2,305.13969,[M+H]+,20.0,test,O=C(Nc1cccc2ncccc12)c1ncnc2c1CCCC2 +528083,O=C(Nc1cccc2ncccc12)c1ncnc2c1CCCC2,305.13969,[M+H]+,45.0,test,O=C(Nc1cccc2ncccc12)c1ncnc2c1CCCC2 +528084,O=C(Nc1cccc2ncccc12)c1ncnc2c1CCCC2,305.13969,[M+H]+,60.0,test,O=C(Nc1cccc2ncccc12)c1ncnc2c1CCCC2 +528085,O=C(Nc1cccc2ncccc12)c1ncnc2c1CCCC2,305.13969,[M+H]+,20.0,test,O=C(Nc1cccc2ncccc12)c1ncnc2c1CCCC2 +528086,O=C(CCc1ccccc1)Nc1cnc(-c2cccnc2)nc1,305.13969,[M+H]+,20.0,test,O=C(CCc1ccccc1)Nc1cnc(-c2cccnc2)nc1 +528087,O=C(CCc1ccccc1)Nc1cnc(-c2cccnc2)nc1,305.13969,[M+H]+,20.0,test,O=C(CCc1ccccc1)Nc1cnc(-c2cccnc2)nc1 +528088,O=C(CCc1ccccc1)Nc1cnc(-c2cccnc2)nc1,305.13969,[M+H]+,60.0,test,O=C(CCc1ccccc1)Nc1cnc(-c2cccnc2)nc1 +528089,O=C(CCc1ccccc1)Nc1cnc(-c2cccnc2)nc1,305.13969,[M+H]+,20.0,test,O=C(CCc1ccccc1)Nc1cnc(-c2cccnc2)nc1 +528090,O=C(CCc1ccccc1)Nc1cnc(-c2cccnc2)nc1,305.13969,[M+H]+,60.0,test,O=C(CCc1ccccc1)Nc1cnc(-c2cccnc2)nc1 +528091,O=C(CCc1ccccc1)Nc1cnc(-c2cccnc2)nc1,305.13969,[M+H]+,20.0,test,O=C(CCc1ccccc1)Nc1cnc(-c2cccnc2)nc1 +528092,O=C(c1ccc(Cn2cncn2)cc1)N1CCc2ccccc21,305.13969,[M+H]+,20.0,test,O=C(c1ccc(Cn2cncn2)cc1)N1CCc2ccccc21 +528093,O=C(c1ccc(Cn2cncn2)cc1)N1CCc2ccccc21,305.13969,[M+H]+,20.0,test,O=C(c1ccc(Cn2cncn2)cc1)N1CCc2ccccc21 +528094,O=C(c1ccc(Cn2cncn2)cc1)N1CCc2ccccc21,305.13969,[M+H]+,60.0,test,O=C(c1ccc(Cn2cncn2)cc1)N1CCc2ccccc21 +528095,O=C(c1ccc(Cn2cncn2)cc1)N1CCc2ccccc21,305.13969,[M+H]+,15.0,test,O=C(c1ccc(Cn2cncn2)cc1)N1CCc2ccccc21 +528096,O=C(c1ccc(Cn2cncn2)cc1)N1CCc2ccccc21,305.13969,[M+H]+,20.0,test,O=C(c1ccc(Cn2cncn2)cc1)N1CCc2ccccc21 +528097,O=C(c1cccc2ccccc12)N1CC(Nc2ncccn2)C1,305.13969,[M+H]+,20.0,test,O=C(c1cccc2ccccc12)N1CC(Nc2ncccn2)C1 +528098,O=C(c1cccc2ccccc12)N1CC(Nc2ncccn2)C1,305.13969,[M+H]+,20.0,test,O=C(c1cccc2ccccc12)N1CC(Nc2ncccn2)C1 +528099,O=C(c1cccc2ccccc12)N1CC(Nc2ncccn2)C1,305.13969,[M+H]+,45.0,test,O=C(c1cccc2ccccc12)N1CC(Nc2ncccn2)C1 +528100,O=C(c1cccc2ccccc12)N1CC(Nc2ncccn2)C1,305.13969,[M+H]+,60.0,test,O=C(c1cccc2ccccc12)N1CC(Nc2ncccn2)C1 +528101,O=C(c1cccc2ccccc12)N1CC(Nc2ncccn2)C1,305.13969,[M+H]+,20.0,test,O=C(c1cccc2ccccc12)N1CC(Nc2ncccn2)C1 +528102,O=C(c1cccc2ccccc12)N1CC(Nc2ncccn2)C1,305.13969,[M+H]+,45.0,test,O=C(c1cccc2ccccc12)N1CC(Nc2ncccn2)C1 +528103,O=C(c1cccc2ccccc12)N1CC(Nc2ncccn2)C1,305.13969,[M+H]+,60.0,test,O=C(c1cccc2ccccc12)N1CC(Nc2ncccn2)C1 +528104,O=C(c1cccc2ccccc12)N1CC(Nc2ncccn2)C1,305.13969,[M+H]+,20.0,test,O=C(c1cccc2ccccc12)N1CC(Nc2ncccn2)C1 +528105,N#Cc1ccc(N2CCCC(c3nc4ccccc4o3)C2)nc1,305.13969,[M+H]+,20.0,test,N#Cc1ccc(N2CCCC(c3nc4ccccc4o3)C2)nc1 +528106,N#Cc1ccc(N2CCCC(c3nc4ccccc4o3)C2)nc1,305.13969,[M+H]+,20.0,test,N#Cc1ccc(N2CCCC(c3nc4ccccc4o3)C2)nc1 +528107,N#Cc1ccc(N2CCCC(c3nc4ccccc4o3)C2)nc1,305.13969,[M+H]+,60.0,test,N#Cc1ccc(N2CCCC(c3nc4ccccc4o3)C2)nc1 +528108,N#Cc1ccc(N2CCCC(c3nc4ccccc4o3)C2)nc1,305.13969,[M+H]+,30.0,test,N#Cc1ccc(N2CCCC(c3nc4ccccc4o3)C2)nc1 +528109,N#Cc1ccc(N2CCCC(c3nc4ccccc4o3)C2)nc1,305.13969,[M+H]+,20.0,test,N#Cc1ccc(N2CCCC(c3nc4ccccc4o3)C2)nc1 +528110,N#Cc1ccc(N2CCCC(c3nc4ccccc4o3)C2)nc1,305.13969,[M+H]+,60.0,test,N#Cc1ccc(N2CCCC(c3nc4ccccc4o3)C2)nc1 +528111,N#Cc1ccc(N2CCCC(c3nc4ccccc4o3)C2)nc1,305.13969,[M+H]+,20.0,test,N#Cc1ccc(N2CCCC(c3nc4ccccc4o3)C2)nc1 +528112,N#Cc1ccc(N2CCCC(c3nc4ccccc4o3)C2)nc1,305.13969,[M+H]+,30.0,test,N#Cc1ccc(N2CCCC(c3nc4ccccc4o3)C2)nc1 +528113,CCn1ccnc(-n2nnc3ccccc32)c1=Nc1ccccc1,317.15092,[M+H]+,20.0,test,CCn1ccnc(-n2nnc3ccccc32)c1=Nc1ccccc1 +528114,CCn1ccnc(-n2nnc3ccccc32)c1=Nc1ccccc1,317.15092,[M+H]+,20.0,test,CCn1ccnc(-n2nnc3ccccc32)c1=Nc1ccccc1 +528115,CCn1ccnc(-n2nnc3ccccc32)c1=Nc1ccccc1,317.15092,[M+H]+,60.0,test,CCn1ccnc(-n2nnc3ccccc32)c1=Nc1ccccc1 +528116,CCn1ccnc(-n2nnc3ccccc32)c1=Nc1ccccc1,317.15092,[M+H]+,15.0,test,CCn1ccnc(-n2nnc3ccccc32)c1=Nc1ccccc1 +528117,CCn1ccnc(-n2nnc3ccccc32)c1=Nc1ccccc1,317.15092,[M+H]+,20.0,test,CCn1ccnc(-n2nnc3ccccc32)c1=Nc1ccccc1 +528118,Cc1cccc(-n2ncc3c(NCc4cccnc4)ncnc32)c1,315.13637,[M-H]-,20.0,test,Cc1cccc(-n2ncc3c(NCc4cccnc4)ncnc32)c1 +528119,Cc1cccc(-n2ncc3c(NCc4cccnc4)ncnc32)c1,315.13637,[M-H]-,20.0,test,Cc1cccc(-n2ncc3c(NCc4cccnc4)ncnc32)c1 +528120,Cc1cccc(-n2ncc3c(NCc4cccnc4)ncnc32)c1,315.13637,[M-H]-,45.0,test,Cc1cccc(-n2ncc3c(NCc4cccnc4)ncnc32)c1 +528121,Cc1cccc(-n2ncc3c(NCc4cccnc4)ncnc32)c1,315.13637,[M-H]-,60.0,test,Cc1cccc(-n2ncc3c(NCc4cccnc4)ncnc32)c1 +528122,Cc1cccc(-n2ncc3c(NCc4cccnc4)ncnc32)c1,315.13637,[M-H]-,45.0,test,Cc1cccc(-n2ncc3c(NCc4cccnc4)ncnc32)c1 +528123,Cc1cccc(-n2ncc3c(NCc4cccnc4)ncnc32)c1,315.13637,[M-H]-,60.0,test,Cc1cccc(-n2ncc3c(NCc4cccnc4)ncnc32)c1 +528124,Cc1cccc(-n2ncc3c(NCc4cccnc4)ncnc32)c1,361.14185,[M+FA]-,20.0,test,Cc1cccc(-n2ncc3c(NCc4cccnc4)ncnc32)c1 +528125,Cc1cccc(-n2ncc3c(NCc4cccnc4)ncnc32)c1,361.14185,[M+FA]-,20.0,test,Cc1cccc(-n2ncc3c(NCc4cccnc4)ncnc32)c1 +528126,Cc1cccc(-n2ncc3c(NCc4cccnc4)ncnc32)c1,361.14185,[M+FA]-,60.0,test,Cc1cccc(-n2ncc3c(NCc4cccnc4)ncnc32)c1 +528127,Cc1nc2ccccc2n1C1CN(c2ncnc3ncccc23)C1,361.14185,[M+FA]-,20.0,test,Cc1nc2ccccc2n1C1CN(c2ncnc3ncccc23)C1 +528128,Cc1nc2ccccc2n1C1CN(c2ncnc3ncccc23)C1,361.14185,[M+FA]-,20.0,test,Cc1nc2ccccc2n1C1CN(c2ncnc3ncccc23)C1 +528129,Cc1nc2ccccc2n1C1CN(c2ncnc3ncccc23)C1,361.14185,[M+FA]-,60.0,test,Cc1nc2ccccc2n1C1CN(c2ncnc3ncccc23)C1 +528130,Cc1nc2ccccc2n1C1CN(c2ncnc3ncccc23)C1,361.14185,[M+FA]-,15.0,test,Cc1nc2ccccc2n1C1CN(c2ncnc3ncccc23)C1 +528131,Cc1nc2ccccc2n1C1CN(c2ncnc3ncccc23)C1,361.14185,[M+FA]-,20.0,test,Cc1nc2ccccc2n1C1CN(c2ncnc3ncccc23)C1 +528132,N#Cc1ccnc(N2CCC(c3ccc4cccnc4n3)CC2)n1,317.15092,[M+H]+,20.0,test,N#Cc1ccnc(N2CCC(c3ccc4cccnc4n3)CC2)n1 +528133,N#Cc1ccnc(N2CCC(c3ccc4cccnc4n3)CC2)n1,317.15092,[M+H]+,20.0,test,N#Cc1ccnc(N2CCC(c3ccc4cccnc4n3)CC2)n1 +528134,N#Cc1ccnc(N2CCC(c3ccc4cccnc4n3)CC2)n1,317.15092,[M+H]+,45.0,test,N#Cc1ccnc(N2CCC(c3ccc4cccnc4n3)CC2)n1 +528135,N#Cc1ccnc(N2CCC(c3ccc4cccnc4n3)CC2)n1,317.15092,[M+H]+,60.0,test,N#Cc1ccnc(N2CCC(c3ccc4cccnc4n3)CC2)n1 +528136,N#Cc1ccnc(N2CCC(c3ccc4cccnc4n3)CC2)n1,317.15092,[M+H]+,20.0,test,N#Cc1ccnc(N2CCC(c3ccc4cccnc4n3)CC2)n1 +528137,N#Cc1ccnc(N2CCC(c3ccc4cccnc4n3)CC2)n1,317.15092,[M+H]+,45.0,test,N#Cc1ccnc(N2CCC(c3ccc4cccnc4n3)CC2)n1 +528138,N#Cc1ccnc(N2CCC(c3ccc4cccnc4n3)CC2)n1,317.15092,[M+H]+,60.0,test,N#Cc1ccnc(N2CCC(c3ccc4cccnc4n3)CC2)n1 +528139,N#Cc1ccnc(N2CCC(c3ccc4cccnc4n3)CC2)n1,317.15092,[M+H]+,20.0,test,N#Cc1ccnc(N2CCC(c3ccc4cccnc4n3)CC2)n1 +528140,Cc1nc2ccccc2n1C1CN(c2ncnc3ncccc23)C1,317.15092,[M+H]+,20.0,test,Cc1nc2ccccc2n1C1CN(c2ncnc3ncccc23)C1 +528141,Cc1nc2ccccc2n1C1CN(c2ncnc3ncccc23)C1,317.15092,[M+H]+,20.0,test,Cc1nc2ccccc2n1C1CN(c2ncnc3ncccc23)C1 +528142,Cc1nc2ccccc2n1C1CN(c2ncnc3ncccc23)C1,317.15092,[M+H]+,45.0,test,Cc1nc2ccccc2n1C1CN(c2ncnc3ncccc23)C1 +528143,Cc1nc2ccccc2n1C1CN(c2ncnc3ncccc23)C1,317.15092,[M+H]+,60.0,test,Cc1nc2ccccc2n1C1CN(c2ncnc3ncccc23)C1 +528144,Cc1nc2ccccc2n1C1CN(c2ncnc3ncccc23)C1,317.15092,[M+H]+,20.0,test,Cc1nc2ccccc2n1C1CN(c2ncnc3ncccc23)C1 +528145,Cc1nc2ccccc2n1C1CN(c2ncnc3ncccc23)C1,317.15092,[M+H]+,45.0,test,Cc1nc2ccccc2n1C1CN(c2ncnc3ncccc23)C1 +528146,Cc1nc2ccccc2n1C1CN(c2ncnc3ncccc23)C1,317.15092,[M+H]+,60.0,test,Cc1nc2ccccc2n1C1CN(c2ncnc3ncccc23)C1 +528147,Cc1nc2ccccc2n1C1CN(c2ncnc3ncccc23)C1,317.15092,[M+H]+,20.0,test,Cc1nc2ccccc2n1C1CN(c2ncnc3ncccc23)C1 +528148,N#Cc1cc2ccccc2nc1N1CCN(c2ccncn2)CC1,317.15092,[M+H]+,20.0,test,N#Cc1cc2ccccc2nc1N1CCN(c2ccncn2)CC1 +528149,N#Cc1cc2ccccc2nc1N1CCN(c2ccncn2)CC1,317.15092,[M+H]+,20.0,test,N#Cc1cc2ccccc2nc1N1CCN(c2ccncn2)CC1 +528150,N#Cc1cc2ccccc2nc1N1CCN(c2ccncn2)CC1,317.15092,[M+H]+,45.0,test,N#Cc1cc2ccccc2nc1N1CCN(c2ccncn2)CC1 +528151,N#Cc1cc2ccccc2nc1N1CCN(c2ccncn2)CC1,317.15092,[M+H]+,60.0,test,N#Cc1cc2ccccc2nc1N1CCN(c2ccncn2)CC1 +528152,N#Cc1cc2ccccc2nc1N1CCN(c2ccncn2)CC1,317.15092,[M+H]+,20.0,test,N#Cc1cc2ccccc2nc1N1CCN(c2ccncn2)CC1 +528153,N#Cc1cc2ccccc2nc1N1CCN(c2ccncn2)CC1,317.15092,[M+H]+,60.0,test,N#Cc1cc2ccccc2nc1N1CCN(c2ccncn2)CC1 +528154,N#Cc1cc2ccccc2nc1N1CCN(c2ccncn2)CC1,317.15092,[M+H]+,45.0,test,N#Cc1cc2ccccc2nc1N1CCN(c2ccncn2)CC1 +528155,N#Cc1cc2ccccc2nc1N1CCN(c2ccncn2)CC1,317.15092,[M+H]+,20.0,test,N#Cc1cc2ccccc2nc1N1CCN(c2ccncn2)CC1 +528156,Cc1cccc(-n2ncc3c(NCc4cccnc4)ncnc32)c1,317.15092,[M+H]+,20.0,test,Cc1cccc(-n2ncc3c(NCc4cccnc4)ncnc32)c1 +528157,Cc1cccc(-n2ncc3c(NCc4cccnc4)ncnc32)c1,317.15092,[M+H]+,20.0,test,Cc1cccc(-n2ncc3c(NCc4cccnc4)ncnc32)c1 +528158,Cc1cccc(-n2ncc3c(NCc4cccnc4)ncnc32)c1,317.15092,[M+H]+,60.0,test,Cc1cccc(-n2ncc3c(NCc4cccnc4)ncnc32)c1 +528159,Cc1cccc(-n2ncc3c(NCc4cccnc4)ncnc32)c1,317.15092,[M+H]+,30.0,test,Cc1cccc(-n2ncc3c(NCc4cccnc4)ncnc32)c1 +528160,Cc1cccc(-n2ncc3c(NCc4cccnc4)ncnc32)c1,317.15092,[M+H]+,20.0,test,Cc1cccc(-n2ncc3c(NCc4cccnc4)ncnc32)c1 +528161,Cc1cccc(-n2ncc3c(NCc4cccnc4)ncnc32)c1,317.15092,[M+H]+,45.0,test,Cc1cccc(-n2ncc3c(NCc4cccnc4)ncnc32)c1 +528162,Cc1cccc(-n2ncc3c(NCc4cccnc4)ncnc32)c1,317.15092,[M+H]+,60.0,test,Cc1cccc(-n2ncc3c(NCc4cccnc4)ncnc32)c1 +528163,Cc1cccc(-n2ncc3c(NCc4cccnc4)ncnc32)c1,317.15092,[M+H]+,20.0,test,Cc1cccc(-n2ncc3c(NCc4cccnc4)ncnc32)c1 +528164,CCn1ccnc(-n2nnc3ccccc32)c1=Nc1ccccc1,317.15092,[M+H]+,20.0,test,CCn1ccnc(-n2nnc3ccccc32)c1=Nc1ccccc1 +528165,CCn1ccnc(-n2nnc3ccccc32)c1=Nc1ccccc1,317.15092,[M+H]+,20.0,test,CCn1ccnc(-n2nnc3ccccc32)c1=Nc1ccccc1 +528166,CCn1ccnc(-n2nnc3ccccc32)c1=Nc1ccccc1,317.15092,[M+H]+,60.0,test,CCn1ccnc(-n2nnc3ccccc32)c1=Nc1ccccc1 +528167,CCn1ccnc(-n2nnc3ccccc32)c1=Nc1ccccc1,317.15092,[M+H]+,15.0,test,CCn1ccnc(-n2nnc3ccccc32)c1=Nc1ccccc1 +528168,CCn1ccnc(-n2nnc3ccccc32)c1=Nc1ccccc1,317.15092,[M+H]+,20.0,test,CCn1ccnc(-n2nnc3ccccc32)c1=Nc1ccccc1 +528169,COc1ccc(-c2cc(=O)c3c(cc(OC)cc3OC)o2)cc1,313.10705,[M+H]+,20.0,test,COc1ccc(-c2cc(=O)c3c(OC)cc(OC)cc3o2)cc1 +528170,COc1ccc(-c2cc(=O)c3c(cc(OC)cc3OC)o2)cc1,313.10705,[M+H]+,20.0,test,COc1ccc(-c2cc(=O)c3c(OC)cc(OC)cc3o2)cc1 +528171,COc1ccc(-c2cc(=O)c3c(cc(OC)cc3OC)o2)cc1,313.10705,[M+H]+,60.0,test,COc1ccc(-c2cc(=O)c3c(OC)cc(OC)cc3o2)cc1 +528172,COc1ccc(-c2cc(=O)c3c(cc(OC)cc3OC)o2)cc1,313.10705,[M+H]+,20.0,test,COc1ccc(-c2cc(=O)c3c(OC)cc(OC)cc3o2)cc1 +528173,COc1ccc(-c2cc(=O)c3c(cc(OC)cc3OC)o2)cc1,313.10705,[M+H]+,60.0,test,COc1ccc(-c2cc(=O)c3c(OC)cc(OC)cc3o2)cc1 +528174,COc1cc(O)c(C2=CC(=O)OC2Cc2ccc(O)cc2)cc1,311.0925,[M-H]-,20.0,test,COc1ccc(C2=CC(=O)OC2Cc2ccc(O)cc2)c(O)c1 +528175,COc1cc(O)c(C2=CC(=O)OC2Cc2ccc(O)cc2)cc1,311.0925,[M-H]-,20.0,test,COc1ccc(C2=CC(=O)OC2Cc2ccc(O)cc2)c(O)c1 +528176,COc1cc(O)c(C2=CC(=O)OC2Cc2ccc(O)cc2)cc1,311.0925,[M-H]-,60.0,test,COc1ccc(C2=CC(=O)OC2Cc2ccc(O)cc2)c(O)c1 +528177,COc1cc(O)c(C2=CC(=O)OC2Cc2ccc(O)cc2)cc1,311.0925,[M-H]-,30.0,test,COc1ccc(C2=CC(=O)OC2Cc2ccc(O)cc2)c(O)c1 +528178,COc1cc(O)c(C2=CC(=O)OC2Cc2ccc(O)cc2)cc1,311.0925,[M-H]-,20.0,test,COc1ccc(C2=CC(=O)OC2Cc2ccc(O)cc2)c(O)c1 +528179,COc1ccccc1-c1cc(=O)c2c(ccc(OC)c2OC)o1,313.10705,[M+H]+,20.0,test,COc1ccccc1-c1cc(=O)c2c(OC)c(OC)ccc2o1 +528180,COc1ccccc1-c1cc(=O)c2c(ccc(OC)c2OC)o1,313.10705,[M+H]+,20.0,test,COc1ccccc1-c1cc(=O)c2c(OC)c(OC)ccc2o1 +528181,COc1ccccc1-c1cc(=O)c2c(ccc(OC)c2OC)o1,313.10705,[M+H]+,60.0,test,COc1ccccc1-c1cc(=O)c2c(OC)c(OC)ccc2o1 +528182,COc1ccccc1-c1cc(=O)c2c(ccc(OC)c2OC)o1,313.10705,[M+H]+,20.0,test,COc1ccccc1-c1cc(=O)c2c(OC)c(OC)ccc2o1 +528183,COc1ccccc1-c1cc(=O)c2c(ccc(OC)c2OC)o1,313.10705,[M+H]+,45.0,test,COc1ccccc1-c1cc(=O)c2c(OC)c(OC)ccc2o1 +528184,COc1ccccc1-c1cc(=O)c2c(ccc(OC)c2OC)o1,313.10705,[M+H]+,60.0,test,COc1ccccc1-c1cc(=O)c2c(OC)c(OC)ccc2o1 +528185,COc1ccccc1-c1cc(=O)c2c(ccc(OC)c2OC)o1,313.10705,[M+H]+,20.0,test,COc1ccccc1-c1cc(=O)c2c(OC)c(OC)ccc2o1 +528186,COc1ccccc1-c1cc(=O)c2c(ccc(OC)c2OC)o1,313.10705,[M+H]+,45.0,test,COc1ccccc1-c1cc(=O)c2c(OC)c(OC)ccc2o1 +528187,COc1cc(O)c(C2=CC(=O)OC2Cc2ccc(O)cc2)cc1,313.10705,[M+H]+,20.0,test,COc1ccc(C2=CC(=O)OC2Cc2ccc(O)cc2)c(O)c1 +528188,COc1cc(O)c(C2=CC(=O)OC2Cc2ccc(O)cc2)cc1,313.10705,[M+H]+,20.0,test,COc1ccc(C2=CC(=O)OC2Cc2ccc(O)cc2)c(O)c1 +528189,COc1cc(O)c(C2=CC(=O)OC2Cc2ccc(O)cc2)cc1,313.10705,[M+H]+,60.0,test,COc1ccc(C2=CC(=O)OC2Cc2ccc(O)cc2)c(O)c1 +528190,COc1cc(O)c(C2=CC(=O)OC2Cc2ccc(O)cc2)cc1,313.10705,[M+H]+,30.0,test,COc1ccc(C2=CC(=O)OC2Cc2ccc(O)cc2)c(O)c1 +528191,COc1cc(O)c(C2=CC(=O)OC2Cc2ccc(O)cc2)cc1,313.10705,[M+H]+,20.0,test,COc1ccc(C2=CC(=O)OC2Cc2ccc(O)cc2)c(O)c1 +528192,COc1ccc(C(=O)CC2OC(=O)c3ccccc32)cc1OC,311.0925,[M-H]-,45.0,test,COc1ccc(C(=O)CC2OC(=O)c3ccccc32)cc1OC +528193,COc1ccc(C(=O)CC2OC(=O)c3ccccc32)cc1OC,311.0925,[M-H]-,45.0,test,COc1ccc(C(=O)CC2OC(=O)c3ccccc32)cc1OC +528194,COc1ccc(C(=O)CC2OC(=O)c3ccccc32)cc1OC,311.0925,[M-H]-,45.0,test,COc1ccc(C(=O)CC2OC(=O)c3ccccc32)cc1OC +528195,COc1ccc(C(=O)CC2OC(=O)c3ccccc32)cc1OC,311.0925,[M-H]-,20.0,test,COc1ccc(C(=O)CC2OC(=O)c3ccccc32)cc1OC +528196,COc1ccc(C(=O)CC2OC(=O)c3ccccc32)cc1OC,313.10705,[M+H]+,20.0,test,COc1ccc(C(=O)CC2OC(=O)c3ccccc32)cc1OC +528197,COc1ccc(C(=O)CC2OC(=O)c3ccccc32)cc1OC,313.10705,[M+H]+,20.0,test,COc1ccc(C(=O)CC2OC(=O)c3ccccc32)cc1OC +528198,COc1ccc(C(=O)CC2OC(=O)c3ccccc32)cc1OC,313.10705,[M+H]+,60.0,test,COc1ccc(C(=O)CC2OC(=O)c3ccccc32)cc1OC +528199,COc1ccc(C(=O)CC2OC(=O)c3ccccc32)cc1OC,313.10705,[M+H]+,15.0,test,COc1ccc(C(=O)CC2OC(=O)c3ccccc32)cc1OC +528200,COc1ccc(C(=O)CC2OC(=O)c3ccccc32)cc1OC,313.10705,[M+H]+,20.0,test,COc1ccc(C(=O)CC2OC(=O)c3ccccc32)cc1OC +528201,CCOC(=O)C(C)Oc1ccc2c(c1)oc(=O)c1ccccc12,313.10705,[M+H]+,20.0,test,CCOC(=O)C(C)Oc1ccc2c(c1)oc(=O)c1ccccc12 +528202,CCOC(=O)C(C)Oc1ccc2c(c1)oc(=O)c1ccccc12,313.10705,[M+H]+,20.0,test,CCOC(=O)C(C)Oc1ccc2c(c1)oc(=O)c1ccccc12 +528203,CCOC(=O)C(C)Oc1ccc2c(c1)oc(=O)c1ccccc12,313.10705,[M+H]+,45.0,test,CCOC(=O)C(C)Oc1ccc2c(c1)oc(=O)c1ccccc12 +528204,CCOC(=O)C(C)Oc1ccc2c(c1)oc(=O)c1ccccc12,313.10705,[M+H]+,60.0,test,CCOC(=O)C(C)Oc1ccc2c(c1)oc(=O)c1ccccc12 +528205,CCOC(=O)C(C)Oc1ccc2c(c1)oc(=O)c1ccccc12,313.10705,[M+H]+,20.0,test,CCOC(=O)C(C)Oc1ccc2c(c1)oc(=O)c1ccccc12 +528206,CCOC(=O)C(C)Oc1ccc2c(c1)oc(=O)c1ccccc12,313.10705,[M+H]+,60.0,test,CCOC(=O)C(C)Oc1ccc2c(c1)oc(=O)c1ccccc12 +528207,CCOC(=O)C(C)Oc1ccc2c(c1)oc(=O)c1ccccc12,313.10705,[M+H]+,45.0,test,CCOC(=O)C(C)Oc1ccc2c(c1)oc(=O)c1ccccc12 +528208,CCOC(=O)C(C)Oc1ccc2c(c1)oc(=O)c1ccccc12,313.10705,[M+H]+,20.0,test,CCOC(=O)C(C)Oc1ccc2c(c1)oc(=O)c1ccccc12 +528209,COc1ccc(-c2coc3cc(OC)c(OC)cc3c2=O)cc1,313.10705,[M+H]+,20.0,test,COc1ccc(-c2coc3cc(OC)c(OC)cc3c2=O)cc1 +528210,COc1ccc(-c2coc3cc(OC)c(OC)cc3c2=O)cc1,313.10705,[M+H]+,20.0,test,COc1ccc(-c2coc3cc(OC)c(OC)cc3c2=O)cc1 +528211,COc1ccc(-c2coc3cc(OC)c(OC)cc3c2=O)cc1,313.10705,[M+H]+,60.0,test,COc1ccc(-c2coc3cc(OC)c(OC)cc3c2=O)cc1 +528212,COc1ccc(-c2coc3cc(OC)c(OC)cc3c2=O)cc1,313.10705,[M+H]+,20.0,test,COc1ccc(-c2coc3cc(OC)c(OC)cc3c2=O)cc1 +528213,COc1ccc(-c2coc3cc(OC)c(OC)cc3c2=O)cc1,313.10705,[M+H]+,60.0,test,COc1ccc(-c2coc3cc(OC)c(OC)cc3c2=O)cc1 +528214,COc1ccc(-c2coc3cc(OC)c(OC)cc3c2=O)cc1,313.10705,[M+H]+,20.0,test,COc1ccc(-c2coc3cc(OC)c(OC)cc3c2=O)cc1 +528215,COc1cc2oc(-c3ccccc3)cc(=O)c2c(OC)c1OC,313.10705,[M+H]+,20.0,test,COc1cc2oc(-c3ccccc3)cc(=O)c2c(OC)c1OC +528216,COc1cc2oc(-c3ccccc3)cc(=O)c2c(OC)c1OC,313.10705,[M+H]+,20.0,test,COc1cc2oc(-c3ccccc3)cc(=O)c2c(OC)c1OC +528217,COc1cc2oc(-c3ccccc3)cc(=O)c2c(OC)c1OC,313.10705,[M+H]+,45.0,test,COc1cc2oc(-c3ccccc3)cc(=O)c2c(OC)c1OC +528218,COc1cc2oc(-c3ccccc3)cc(=O)c2c(OC)c1OC,313.10705,[M+H]+,60.0,test,COc1cc2oc(-c3ccccc3)cc(=O)c2c(OC)c1OC +528219,COc1cc2oc(-c3ccccc3)cc(=O)c2c(OC)c1OC,313.10705,[M+H]+,20.0,test,COc1cc2oc(-c3ccccc3)cc(=O)c2c(OC)c1OC +528220,COc1cc2oc(-c3ccccc3)cc(=O)c2c(OC)c1OC,313.10705,[M+H]+,20.0,test,COc1cc2oc(-c3ccccc3)cc(=O)c2c(OC)c1OC +528221,COc1cc2oc(-c3ccccc3)cc(=O)c2c(OC)c1OC,313.10705,[M+H]+,60.0,test,COc1cc2oc(-c3ccccc3)cc(=O)c2c(OC)c1OC +528222,COc1cc2oc(-c3ccccc3)cc(=O)c2c(OC)c1OC,313.10705,[M+H]+,45.0,test,COc1cc2oc(-c3ccccc3)cc(=O)c2c(OC)c1OC +528223,COc1cc2oc(-c3ccccc3)cc(=O)c2c(OC)c1OC,335.08899,[M+Na]+,20.0,test,COc1cc2oc(-c3ccccc3)cc(=O)c2c(OC)c1OC +528224,COc1cc2oc(-c3ccccc3)cc(=O)c2c(OC)c1OC,335.08899,[M+Na]+,30.0,test,COc1cc2oc(-c3ccccc3)cc(=O)c2c(OC)c1OC +528225,COc1cc2oc(-c3ccccc3)cc(=O)c2c(OC)c1OC,335.08899,[M+Na]+,20.0,test,COc1cc2oc(-c3ccccc3)cc(=O)c2c(OC)c1OC +528226,COc1cc(OC)c2c(=O)c(OC)c(-c3ccccc3)oc2c1,313.10705,[M+H]+,20.0,test,COc1cc(OC)c2c(=O)c(OC)c(-c3ccccc3)oc2c1 +528227,COc1cc(OC)c2c(=O)c(OC)c(-c3ccccc3)oc2c1,313.10705,[M+H]+,20.0,test,COc1cc(OC)c2c(=O)c(OC)c(-c3ccccc3)oc2c1 +528228,COc1cc(OC)c2c(=O)c(OC)c(-c3ccccc3)oc2c1,313.10705,[M+H]+,45.0,test,COc1cc(OC)c2c(=O)c(OC)c(-c3ccccc3)oc2c1 +528229,COc1cc(OC)c2c(=O)c(OC)c(-c3ccccc3)oc2c1,313.10705,[M+H]+,60.0,test,COc1cc(OC)c2c(=O)c(OC)c(-c3ccccc3)oc2c1 +528230,COc1cc(OC)c2c(=O)c(OC)c(-c3ccccc3)oc2c1,313.10705,[M+H]+,20.0,test,COc1cc(OC)c2c(=O)c(OC)c(-c3ccccc3)oc2c1 +528231,COc1cc(OC)c2c(=O)c(OC)c(-c3ccccc3)oc2c1,313.10705,[M+H]+,60.0,test,COc1cc(OC)c2c(=O)c(OC)c(-c3ccccc3)oc2c1 +528232,COc1cc(OC)c2c(=O)c(OC)c(-c3ccccc3)oc2c1,313.10705,[M+H]+,45.0,test,COc1cc(OC)c2c(=O)c(OC)c(-c3ccccc3)oc2c1 +528233,COc1cc(OC)c2c(=O)c(OC)c(-c3ccccc3)oc2c1,313.10705,[M+H]+,20.0,test,COc1cc(OC)c2c(=O)c(OC)c(-c3ccccc3)oc2c1 +528234,COc1cc(OC)c2c(=O)cc(-c3ccccc3)oc2c1OC,313.10705,[M+H]+,20.0,test,COc1cc(OC)c2c(=O)cc(-c3ccccc3)oc2c1OC +528235,COc1cc(OC)c2c(=O)cc(-c3ccccc3)oc2c1OC,313.10705,[M+H]+,20.0,test,COc1cc(OC)c2c(=O)cc(-c3ccccc3)oc2c1OC +528236,COc1cc(OC)c2c(=O)cc(-c3ccccc3)oc2c1OC,313.10705,[M+H]+,45.0,test,COc1cc(OC)c2c(=O)cc(-c3ccccc3)oc2c1OC +528237,COc1cc(OC)c2c(=O)cc(-c3ccccc3)oc2c1OC,313.10705,[M+H]+,60.0,test,COc1cc(OC)c2c(=O)cc(-c3ccccc3)oc2c1OC +528238,COc1cc(OC)c2c(=O)cc(-c3ccccc3)oc2c1OC,313.10705,[M+H]+,20.0,test,COc1cc(OC)c2c(=O)cc(-c3ccccc3)oc2c1OC +528239,COc1cc(OC)c2c(=O)cc(-c3ccccc3)oc2c1OC,313.10705,[M+H]+,60.0,test,COc1cc(OC)c2c(=O)cc(-c3ccccc3)oc2c1OC +528240,COc1cc(OC)c2c(=O)cc(-c3ccccc3)oc2c1OC,313.10705,[M+H]+,45.0,test,COc1cc(OC)c2c(=O)cc(-c3ccccc3)oc2c1OC +528241,COc1cc(OC)c2c(=O)cc(-c3ccccc3)oc2c1OC,313.10705,[M+H]+,20.0,test,COc1cc(OC)c2c(=O)cc(-c3ccccc3)oc2c1OC +528242,COc1cc(Nc2c3cc(Br)ccc3ncc2)cc(OC)c1OC,387.03498,[M-H]-,20.0,test,COc1cc(Nc2ccnc3ccc(Br)cc23)cc(OC)c1OC +528243,COc1cc(Nc2c3cc(Br)ccc3ncc2)cc(OC)c1OC,387.03498,[M-H]-,20.0,test,COc1cc(Nc2ccnc3ccc(Br)cc23)cc(OC)c1OC +528244,COc1cc(Nc2c3cc(Br)ccc3ncc2)cc(OC)c1OC,387.03498,[M-H]-,60.0,test,COc1cc(Nc2ccnc3ccc(Br)cc23)cc(OC)c1OC +528245,COc1cc(Nc2c3cc(Br)ccc3ncc2)cc(OC)c1OC,387.03498,[M-H]-,30.0,test,COc1cc(Nc2ccnc3ccc(Br)cc23)cc(OC)c1OC +528246,COc1cc(Nc2c3cc(Br)ccc3ncc2)cc(OC)c1OC,387.03498,[M-H]-,20.0,test,COc1cc(Nc2ccnc3ccc(Br)cc23)cc(OC)c1OC +528247,COc1cc(Nc2c3cc(Br)ccc3ncc2)cc(OC)c1OC,389.04953,[M+H]+,20.0,test,COc1cc(Nc2ccnc3ccc(Br)cc23)cc(OC)c1OC +528248,COc1cc(Nc2c3cc(Br)ccc3ncc2)cc(OC)c1OC,389.04953,[M+H]+,20.0,test,COc1cc(Nc2ccnc3ccc(Br)cc23)cc(OC)c1OC +528249,COc1cc(Nc2c3cc(Br)ccc3ncc2)cc(OC)c1OC,389.04953,[M+H]+,60.0,test,COc1cc(Nc2ccnc3ccc(Br)cc23)cc(OC)c1OC +528250,COc1cc(Nc2c3cc(Br)ccc3ncc2)cc(OC)c1OC,389.04953,[M+H]+,20.0,test,COc1cc(Nc2ccnc3ccc(Br)cc23)cc(OC)c1OC +528251,COc1cc(Nc2c3cc(Br)ccc3ncc2)cc(OC)c1OC,389.04953,[M+H]+,45.0,test,COc1cc(Nc2ccnc3ccc(Br)cc23)cc(OC)c1OC +528252,COc1cc(Nc2c3cc(Br)ccc3ncc2)cc(OC)c1OC,389.04953,[M+H]+,60.0,test,COc1cc(Nc2ccnc3ccc(Br)cc23)cc(OC)c1OC +528253,COc1cc(Nc2c3cc(Br)ccc3ncc2)cc(OC)c1OC,389.04953,[M+H]+,20.0,test,COc1cc(Nc2ccnc3ccc(Br)cc23)cc(OC)c1OC +528254,COc1cc(Nc2c3cc(Br)ccc3ncc2)cc(OC)c1OC,389.04953,[M+H]+,45.0,test,COc1cc(Nc2ccnc3ccc(Br)cc23)cc(OC)c1OC +528255,CCn1ccc2c(c(C(=O)NCc3ccccc3Br)c(C)o2)c1=O,389.04953,[M+H]+,20.0,test,CCn1ccc2oc(C)c(C(=O)NCc3ccccc3Br)c2c1=O +528256,CCn1ccc2c(c(C(=O)NCc3ccccc3Br)c(C)o2)c1=O,389.04953,[M+H]+,20.0,test,CCn1ccc2oc(C)c(C(=O)NCc3ccccc3Br)c2c1=O +528257,CCn1ccc2c(c(C(=O)NCc3ccccc3Br)c(C)o2)c1=O,389.04953,[M+H]+,60.0,test,CCn1ccc2oc(C)c(C(=O)NCc3ccccc3Br)c2c1=O +528258,CCn1ccc2c(c(C(=O)NCc3ccccc3Br)c(C)o2)c1=O,389.04953,[M+H]+,30.0,test,CCn1ccc2oc(C)c(C(=O)NCc3ccccc3Br)c2c1=O +528259,CCn1ccc2c(c(C(=O)NCc3ccccc3Br)c(C)o2)c1=O,389.04953,[M+H]+,20.0,test,CCn1ccc2oc(C)c(C(=O)NCc3ccccc3Br)c2c1=O +528260,O=C(C1CCCO1)N1N=C(c2ccco2)CC1c1ccc(Br)cc1,389.04953,[M+H]+,20.0,test,O=C(C1CCCO1)N1N=C(c2ccco2)CC1c1ccc(Br)cc1 +528261,O=C(C1CCCO1)N1N=C(c2ccco2)CC1c1ccc(Br)cc1,389.04953,[M+H]+,20.0,test,O=C(C1CCCO1)N1N=C(c2ccco2)CC1c1ccc(Br)cc1 +528262,O=C(C1CCCO1)N1N=C(c2ccco2)CC1c1ccc(Br)cc1,389.04953,[M+H]+,60.0,test,O=C(C1CCCO1)N1N=C(c2ccco2)CC1c1ccc(Br)cc1 +528263,O=C(C1CCCO1)N1N=C(c2ccco2)CC1c1ccc(Br)cc1,389.04953,[M+H]+,30.0,test,O=C(C1CCCO1)N1N=C(c2ccco2)CC1c1ccc(Br)cc1 +528264,O=C(C1CCCO1)N1N=C(c2ccco2)CC1c1ccc(Br)cc1,389.04953,[M+H]+,20.0,test,O=C(C1CCCO1)N1N=C(c2ccco2)CC1c1ccc(Br)cc1 +528265,O=C(Nc1ccc2c(c1)N(C(=O)C1CC1)CCC2)c1ccc(Br)o1,387.03498,[M-H]-,20.0,test,O=C(Nc1ccc2c(c1)N(C(=O)C1CC1)CCC2)c1ccc(Br)o1 +528266,O=C(Nc1ccc2c(c1)N(C(=O)C1CC1)CCC2)c1ccc(Br)o1,387.03498,[M-H]-,20.0,test,O=C(Nc1ccc2c(c1)N(C(=O)C1CC1)CCC2)c1ccc(Br)o1 +528267,O=C(Nc1ccc2c(c1)N(C(=O)C1CC1)CCC2)c1ccc(Br)o1,387.03498,[M-H]-,60.0,test,O=C(Nc1ccc2c(c1)N(C(=O)C1CC1)CCC2)c1ccc(Br)o1 +528268,O=C(Nc1ccc2c(c1)N(C(=O)C1CC1)CCC2)c1ccc(Br)o1,387.03498,[M-H]-,30.0,test,O=C(Nc1ccc2c(c1)N(C(=O)C1CC1)CCC2)c1ccc(Br)o1 +528269,O=C(Nc1ccc2c(c1)N(C(=O)C1CC1)CCC2)c1ccc(Br)o1,387.03498,[M-H]-,20.0,test,O=C(Nc1ccc2c(c1)N(C(=O)C1CC1)CCC2)c1ccc(Br)o1 +528270,O=C(Nc1ccc2c(c1)N(C(=O)C1CC1)CCC2)c1ccc(Br)o1,423.01166,[M+Cl]-,20.0,test,O=C(Nc1ccc2c(c1)N(C(=O)C1CC1)CCC2)c1ccc(Br)o1 +528271,O=C(Nc1ccc2c(c1)N(C(=O)C1CC1)CCC2)c1ccc(Br)o1,423.01166,[M+Cl]-,20.0,test,O=C(Nc1ccc2c(c1)N(C(=O)C1CC1)CCC2)c1ccc(Br)o1 +528272,O=C(Nc1ccc2c(c1)N(C(=O)C1CC1)CCC2)c1ccc(Br)o1,423.01166,[M+Cl]-,60.0,test,O=C(Nc1ccc2c(c1)N(C(=O)C1CC1)CCC2)c1ccc(Br)o1 +528273,O=C(Nc1ccc2c(c1)N(C(=O)C1CC1)CCC2)c1ccc(Br)o1,423.01166,[M+Cl]-,15.0,test,O=C(Nc1ccc2c(c1)N(C(=O)C1CC1)CCC2)c1ccc(Br)o1 +528274,O=C(Nc1ccc2c(c1)N(C(=O)C1CC1)CCC2)c1ccc(Br)o1,423.01166,[M+Cl]-,20.0,test,O=C(Nc1ccc2c(c1)N(C(=O)C1CC1)CCC2)c1ccc(Br)o1 +528275,O=C(Nc1ccc2c(c1)N(C(=O)C1CC1)CCC2)c1ccc(Br)o1,433.04046,[M+FA]-,20.0,test,O=C(Nc1ccc2c(c1)N(C(=O)C1CC1)CCC2)c1ccc(Br)o1 +528276,O=C(Nc1ccc2c(c1)N(C(=O)C1CC1)CCC2)c1ccc(Br)o1,433.04046,[M+FA]-,20.0,test,O=C(Nc1ccc2c(c1)N(C(=O)C1CC1)CCC2)c1ccc(Br)o1 +528277,COc1cc(NC(=O)c2cccc(Br)c2)ccc1N1CCCC1=O,387.03498,[M-H]-,20.0,test,COc1cc(NC(=O)c2cccc(Br)c2)ccc1N1CCCC1=O +528278,COc1cc(NC(=O)c2cccc(Br)c2)ccc1N1CCCC1=O,387.03498,[M-H]-,20.0,test,COc1cc(NC(=O)c2cccc(Br)c2)ccc1N1CCCC1=O +528279,COc1cc(NC(=O)c2cccc(Br)c2)ccc1N1CCCC1=O,387.03498,[M-H]-,45.0,test,COc1cc(NC(=O)c2cccc(Br)c2)ccc1N1CCCC1=O +528280,COc1cc(NC(=O)c2cccc(Br)c2)ccc1N1CCCC1=O,387.03498,[M-H]-,60.0,test,COc1cc(NC(=O)c2cccc(Br)c2)ccc1N1CCCC1=O +528281,COc1cc(NC(=O)c2cccc(Br)c2)ccc1N1CCCC1=O,387.03498,[M-H]-,20.0,test,COc1cc(NC(=O)c2cccc(Br)c2)ccc1N1CCCC1=O +528282,COc1cc(NC(=O)c2cccc(Br)c2)ccc1N1CCCC1=O,387.03498,[M-H]-,60.0,test,COc1cc(NC(=O)c2cccc(Br)c2)ccc1N1CCCC1=O +528283,COc1cc(NC(=O)c2cccc(Br)c2)ccc1N1CCCC1=O,387.03498,[M-H]-,45.0,test,COc1cc(NC(=O)c2cccc(Br)c2)ccc1N1CCCC1=O +528284,COc1cc(NC(=O)c2cccc(Br)c2)ccc1N1CCCC1=O,387.03498,[M-H]-,20.0,test,COc1cc(NC(=O)c2cccc(Br)c2)ccc1N1CCCC1=O +528285,COc1cc(NC(=O)c2cccc(Br)c2)ccc1N1CCCC1=O,433.04046,[M+FA]-,20.0,test,COc1cc(NC(=O)c2cccc(Br)c2)ccc1N1CCCC1=O +528286,COc1cc(NC(=O)c2cccc(Br)c2)ccc1N1CCCC1=O,433.04046,[M+FA]-,20.0,test,COc1cc(NC(=O)c2cccc(Br)c2)ccc1N1CCCC1=O +528287,COc1cc(NC(=O)c2cccc(Br)c2)ccc1N1CCCC1=O,389.04953,[M+H]+,20.0,test,COc1cc(NC(=O)c2cccc(Br)c2)ccc1N1CCCC1=O +528288,COc1cc(NC(=O)c2cccc(Br)c2)ccc1N1CCCC1=O,389.04953,[M+H]+,20.0,test,COc1cc(NC(=O)c2cccc(Br)c2)ccc1N1CCCC1=O +528289,COc1cc(NC(=O)c2cccc(Br)c2)ccc1N1CCCC1=O,389.04953,[M+H]+,45.0,test,COc1cc(NC(=O)c2cccc(Br)c2)ccc1N1CCCC1=O +528290,COc1cc(NC(=O)c2cccc(Br)c2)ccc1N1CCCC1=O,389.04953,[M+H]+,60.0,test,COc1cc(NC(=O)c2cccc(Br)c2)ccc1N1CCCC1=O +528291,COc1cc(NC(=O)c2cccc(Br)c2)ccc1N1CCCC1=O,389.04953,[M+H]+,20.0,test,COc1cc(NC(=O)c2cccc(Br)c2)ccc1N1CCCC1=O +528292,COc1cc(NC(=O)c2cccc(Br)c2)ccc1N1CCCC1=O,389.04953,[M+H]+,45.0,test,COc1cc(NC(=O)c2cccc(Br)c2)ccc1N1CCCC1=O +528293,COc1cc(NC(=O)c2cccc(Br)c2)ccc1N1CCCC1=O,389.04953,[M+H]+,60.0,test,COc1cc(NC(=O)c2cccc(Br)c2)ccc1N1CCCC1=O +528294,COc1cc(NC(=O)c2cccc(Br)c2)ccc1N1CCCC1=O,389.04953,[M+H]+,20.0,test,COc1cc(NC(=O)c2cccc(Br)c2)ccc1N1CCCC1=O +528295,O=C(Nc1ccc2c(c1)N(C(=O)C1CC1)CCC2)c1ccc(Br)o1,389.04953,[M+H]+,20.0,test,O=C(Nc1ccc2c(c1)N(C(=O)C1CC1)CCC2)c1ccc(Br)o1 +528296,O=C(Nc1ccc2c(c1)N(C(=O)C1CC1)CCC2)c1ccc(Br)o1,389.04953,[M+H]+,20.0,test,O=C(Nc1ccc2c(c1)N(C(=O)C1CC1)CCC2)c1ccc(Br)o1 +528297,O=C(Nc1ccc2c(c1)N(C(=O)C1CC1)CCC2)c1ccc(Br)o1,389.04953,[M+H]+,60.0,test,O=C(Nc1ccc2c(c1)N(C(=O)C1CC1)CCC2)c1ccc(Br)o1 +528298,O=C(Nc1ccc2c(c1)N(C(=O)C1CC1)CCC2)c1ccc(Br)o1,389.04953,[M+H]+,30.0,test,O=C(Nc1ccc2c(c1)N(C(=O)C1CC1)CCC2)c1ccc(Br)o1 +528299,O=C(Nc1ccc2c(c1)N(C(=O)C1CC1)CCC2)c1ccc(Br)o1,389.04953,[M+H]+,20.0,test,O=C(Nc1ccc2c(c1)N(C(=O)C1CC1)CCC2)c1ccc(Br)o1 +528300,O=C(Nc1ccc2c(c1)N(C(=O)C1CC1)CCC2)c1ccc(Br)o1,389.04953,[M+H]+,60.0,test,O=C(Nc1ccc2c(c1)N(C(=O)C1CC1)CCC2)c1ccc(Br)o1 +528301,O=C(Nc1ccc2c(c1)N(C(=O)C1CC1)CCC2)c1ccc(Br)o1,389.04953,[M+H]+,30.0,test,O=C(Nc1ccc2c(c1)N(C(=O)C1CC1)CCC2)c1ccc(Br)o1 +528302,O=C(Nc1ccc2c(c1)N(C(=O)C1CC1)CCC2)c1ccc(Br)o1,389.04953,[M+H]+,20.0,test,O=C(Nc1ccc2c(c1)N(C(=O)C1CC1)CCC2)c1ccc(Br)o1 +528303,CC(Nc1ccc(Br)cc1)C(=O)N/N=C/c1c[nH]c2ccccc12,383.0513,[M-H]-,20.0,test,CC(Nc1ccc(Br)cc1)C(=O)N/N=C/c1c[nH]c2ccccc12 +528304,CC(Nc1ccc(Br)cc1)C(=O)N/N=C/c1c[nH]c2ccccc12,383.0513,[M-H]-,20.0,test,CC(Nc1ccc(Br)cc1)C(=O)N/N=C/c1c[nH]c2ccccc12 +528305,CC(Nc1ccc(Br)cc1)C(=O)N/N=C/c1c[nH]c2ccccc12,383.0513,[M-H]-,60.0,test,CC(Nc1ccc(Br)cc1)C(=O)N/N=C/c1c[nH]c2ccccc12 +528306,CC(Nc1ccc(Br)cc1)C(=O)N/N=C/c1c[nH]c2ccccc12,383.0513,[M-H]-,30.0,test,CC(Nc1ccc(Br)cc1)C(=O)N/N=C/c1c[nH]c2ccccc12 +528307,CC(Nc1ccc(Br)cc1)C(=O)N/N=C/c1c[nH]c2ccccc12,383.0513,[M-H]-,20.0,test,CC(Nc1ccc(Br)cc1)C(=O)N/N=C/c1c[nH]c2ccccc12 +528308,CC(Nc1ccc(Br)cc1)C(=O)N/N=C/c1c[nH]c2ccccc12,383.0513,[M-H]-,60.0,test,CC(Nc1ccc(Br)cc1)C(=O)N/N=C/c1c[nH]c2ccccc12 +528309,CC(Nc1ccc(Br)cc1)C(=O)N/N=C/c1c[nH]c2ccccc12,383.0513,[M-H]-,30.0,test,CC(Nc1ccc(Br)cc1)C(=O)N/N=C/c1c[nH]c2ccccc12 +528310,CC(Nc1ccc(Br)cc1)C(=O)N/N=C/c1c[nH]c2ccccc12,383.0513,[M-H]-,20.0,test,CC(Nc1ccc(Br)cc1)C(=O)N/N=C/c1c[nH]c2ccccc12 +528311,CC(Nc1ccc(Br)cc1)C(=O)N/N=C/c1c[nH]c2ccccc12,385.06585,[M+H]+,20.0,test,CC(Nc1ccc(Br)cc1)C(=O)N/N=C/c1c[nH]c2ccccc12 +528312,CC(Nc1ccc(Br)cc1)C(=O)N/N=C/c1c[nH]c2ccccc12,385.06585,[M+H]+,20.0,test,CC(Nc1ccc(Br)cc1)C(=O)N/N=C/c1c[nH]c2ccccc12 +528313,CC(Nc1ccc(Br)cc1)C(=O)N/N=C/c1c[nH]c2ccccc12,385.06585,[M+H]+,60.0,test,CC(Nc1ccc(Br)cc1)C(=O)N/N=C/c1c[nH]c2ccccc12 +528314,CC(Nc1ccc(Br)cc1)C(=O)N/N=C/c1c[nH]c2ccccc12,385.06585,[M+H]+,30.0,test,CC(Nc1ccc(Br)cc1)C(=O)N/N=C/c1c[nH]c2ccccc12 +528315,CC(Nc1ccc(Br)cc1)C(=O)N/N=C/c1c[nH]c2ccccc12,385.06585,[M+H]+,20.0,test,CC(Nc1ccc(Br)cc1)C(=O)N/N=C/c1c[nH]c2ccccc12 +528316,CC(Nc1ccc(Br)cc1)C(=O)N/N=C/c1c[nH]c2ccccc12,385.06585,[M+H]+,60.0,test,CC(Nc1ccc(Br)cc1)C(=O)N/N=C/c1c[nH]c2ccccc12 +528317,CC(Nc1ccc(Br)cc1)C(=O)N/N=C/c1c[nH]c2ccccc12,385.06585,[M+H]+,30.0,test,CC(Nc1ccc(Br)cc1)C(=O)N/N=C/c1c[nH]c2ccccc12 +528318,CC(Nc1ccc(Br)cc1)C(=O)N/N=C/c1c[nH]c2ccccc12,385.06585,[M+H]+,20.0,test,CC(Nc1ccc(Br)cc1)C(=O)N/N=C/c1c[nH]c2ccccc12 +528319,Cn1ncc(Cl)c1-c1c(Cl)sc(C(=O)N[C@H](CN)Cc2cc(F)ccc2)c1,425.04114,[M-H]-,20.0,test,Cn1ncc(Cl)c1-c1cc(C(=O)N[C@H](CN)Cc2cccc(F)c2)sc1Cl +528320,Cn1ncc(Cl)c1-c1c(Cl)sc(C(=O)N[C@H](CN)Cc2cc(F)ccc2)c1,425.04114,[M-H]-,20.0,test,Cn1ncc(Cl)c1-c1cc(C(=O)N[C@H](CN)Cc2cccc(F)c2)sc1Cl +528321,Cn1ncc(Cl)c1-c1c(Cl)sc(C(=O)N[C@H](CN)Cc2cc(F)ccc2)c1,425.04114,[M-H]-,15.0,test,Cn1ncc(Cl)c1-c1cc(C(=O)N[C@H](CN)Cc2cccc(F)c2)sc1Cl +528322,Cn1ncc(Cl)c1-c1c(Cl)sc(C(=O)N[C@H](CN)Cc2cc(F)ccc2)c1,425.04114,[M-H]-,20.0,test,Cn1ncc(Cl)c1-c1cc(C(=O)N[C@H](CN)Cc2cccc(F)c2)sc1Cl +528323,Cn1ncc(Cl)c1-c1c(Cl)sc(C(=O)N[C@H](CN)Cc2cc(F)ccc2)c1,461.01782,[M+Cl]-,20.0,test,Cn1ncc(Cl)c1-c1cc(C(=O)N[C@H](CN)Cc2cccc(F)c2)sc1Cl +528324,Cn1ncc(Cl)c1-c1c(Cl)sc(C(=O)N[C@H](CN)Cc2cc(F)ccc2)c1,461.01782,[M+Cl]-,20.0,test,Cn1ncc(Cl)c1-c1cc(C(=O)N[C@H](CN)Cc2cccc(F)c2)sc1Cl +528325,Cn1ncc(Cl)c1-c1c(Cl)sc(C(=O)N[C@H](CN)Cc2cc(F)ccc2)c1,461.01782,[M+Cl]-,15.0,test,Cn1ncc(Cl)c1-c1cc(C(=O)N[C@H](CN)Cc2cccc(F)c2)sc1Cl +528326,Cn1ncc(Cl)c1-c1c(Cl)sc(C(=O)N[C@H](CN)Cc2cc(F)ccc2)c1,461.01782,[M+Cl]-,20.0,test,Cn1ncc(Cl)c1-c1cc(C(=O)N[C@H](CN)Cc2cccc(F)c2)sc1Cl +528327,Cn1ncc(Cl)c1-c1c(Cl)sc(C(=O)N[C@H](CN)Cc2cc(F)ccc2)c1,471.04662,[M+FA]-,20.0,test,Cn1ncc(Cl)c1-c1cc(C(=O)N[C@H](CN)Cc2cccc(F)c2)sc1Cl +528328,Cn1ncc(Cl)c1-c1c(Cl)sc(C(=O)N[C@H](CN)Cc2cc(F)ccc2)c1,471.04662,[M+FA]-,20.0,test,Cn1ncc(Cl)c1-c1cc(C(=O)N[C@H](CN)Cc2cccc(F)c2)sc1Cl +528329,Cn1ncc(Cl)c1-c1c(Cl)sc(C(=O)N[C@H](CN)Cc2cc(F)ccc2)c1,471.04662,[M+FA]-,60.0,test,Cn1ncc(Cl)c1-c1cc(C(=O)N[C@H](CN)Cc2cccc(F)c2)sc1Cl +528330,Cn1ncc(Cl)c1-c1c(Cl)sc(C(=O)N[C@H](CN)Cc2cc(F)ccc2)c1,471.04662,[M+FA]-,15.0,test,Cn1ncc(Cl)c1-c1cc(C(=O)N[C@H](CN)Cc2cccc(F)c2)sc1Cl +528331,Cn1ncc(Cl)c1-c1c(Cl)sc(C(=O)N[C@H](CN)Cc2cc(F)ccc2)c1,471.04662,[M+FA]-,20.0,test,Cn1ncc(Cl)c1-c1cc(C(=O)N[C@H](CN)Cc2cccc(F)c2)sc1Cl +528332,Cn1ncc(Cl)c1-c1c(Cl)sc(C(=O)N[C@H](CN)Cc2cc(F)ccc2)c1,425.04114,[M-H]-,20.0,test,Cn1ncc(Cl)c1-c1cc(C(=O)N[C@H](CN)Cc2cccc(F)c2)sc1Cl +528333,Cn1ncc(Cl)c1-c1c(Cl)sc(C(=O)N[C@H](CN)Cc2cc(F)ccc2)c1,425.04114,[M-H]-,20.0,test,Cn1ncc(Cl)c1-c1cc(C(=O)N[C@H](CN)Cc2cccc(F)c2)sc1Cl +528334,Cn1ncc(Cl)c1-c1c(Cl)sc(C(=O)N[C@H](CN)Cc2cc(F)ccc2)c1,425.04114,[M-H]-,60.0,test,Cn1ncc(Cl)c1-c1cc(C(=O)N[C@H](CN)Cc2cccc(F)c2)sc1Cl +528335,Cn1ncc(Cl)c1-c1c(Cl)sc(C(=O)N[C@H](CN)Cc2cc(F)ccc2)c1,425.04114,[M-H]-,15.0,test,Cn1ncc(Cl)c1-c1cc(C(=O)N[C@H](CN)Cc2cccc(F)c2)sc1Cl +528336,Cn1ncc(Cl)c1-c1c(Cl)sc(C(=O)N[C@H](CN)Cc2cc(F)ccc2)c1,425.04114,[M-H]-,20.0,test,Cn1ncc(Cl)c1-c1cc(C(=O)N[C@H](CN)Cc2cccc(F)c2)sc1Cl +528337,Cn1ncc(Cl)c1-c1c(Cl)sc(C(=O)N[C@H](CN)Cc2cc(F)ccc2)c1,427.05569,[M+H]+,20.0,test,Cn1ncc(Cl)c1-c1cc(C(=O)N[C@H](CN)Cc2cccc(F)c2)sc1Cl +528338,Cn1ncc(Cl)c1-c1c(Cl)sc(C(=O)N[C@H](CN)Cc2cc(F)ccc2)c1,427.05569,[M+H]+,20.0,test,Cn1ncc(Cl)c1-c1cc(C(=O)N[C@H](CN)Cc2cccc(F)c2)sc1Cl +528339,Cn1ncc(Cl)c1-c1c(Cl)sc(C(=O)N[C@H](CN)Cc2cc(F)ccc2)c1,427.05569,[M+H]+,60.0,test,Cn1ncc(Cl)c1-c1cc(C(=O)N[C@H](CN)Cc2cccc(F)c2)sc1Cl +528340,Cn1ncc(Cl)c1-c1c(Cl)sc(C(=O)N[C@H](CN)Cc2cc(F)ccc2)c1,427.05569,[M+H]+,30.0,test,Cn1ncc(Cl)c1-c1cc(C(=O)N[C@H](CN)Cc2cccc(F)c2)sc1Cl +528341,Cn1ncc(Cl)c1-c1c(Cl)sc(C(=O)N[C@H](CN)Cc2cc(F)ccc2)c1,427.05569,[M+H]+,20.0,test,Cn1ncc(Cl)c1-c1cc(C(=O)N[C@H](CN)Cc2cccc(F)c2)sc1Cl +528342,Cn1ncc(Cl)c1-c1c(Cl)sc(C(=O)N[C@H](CN)Cc2cc(F)ccc2)c1,427.05569,[M+H]+,20.0,test,Cn1ncc(Cl)c1-c1cc(C(=O)N[C@H](CN)Cc2cccc(F)c2)sc1Cl +528343,Cn1ncc(Cl)c1-c1c(Cl)sc(C(=O)N[C@H](CN)Cc2cc(F)ccc2)c1,427.05569,[M+H]+,20.0,test,Cn1ncc(Cl)c1-c1cc(C(=O)N[C@H](CN)Cc2cccc(F)c2)sc1Cl +528344,Cn1ncc(Cl)c1-c1c(Cl)sc(C(=O)N[C@H](CN)Cc2cc(F)ccc2)c1,427.05569,[M+H]+,60.0,test,Cn1ncc(Cl)c1-c1cc(C(=O)N[C@H](CN)Cc2cccc(F)c2)sc1Cl +528345,Cn1ncc(Cl)c1-c1c(Cl)sc(C(=O)N[C@H](CN)Cc2cc(F)ccc2)c1,427.05569,[M+H]+,30.0,test,Cn1ncc(Cl)c1-c1cc(C(=O)N[C@H](CN)Cc2cccc(F)c2)sc1Cl +528346,Cn1ncc(Cl)c1-c1c(Cl)sc(C(=O)N[C@H](CN)Cc2cc(F)ccc2)c1,427.05569,[M+H]+,20.0,test,Cn1ncc(Cl)c1-c1cc(C(=O)N[C@H](CN)Cc2cccc(F)c2)sc1Cl +528347,Cn1ncc(Cl)c1-c1c(Cl)sc(C(=O)N[C@H](CN)Cc2cc(F)ccc2)c1,427.05569,[M+H]+,60.0,test,Cn1ncc(Cl)c1-c1cc(C(=O)N[C@H](CN)Cc2cccc(F)c2)sc1Cl +528348,Cn1ncc(Cl)c1-c1c(Cl)sc(C(=O)N[C@H](CN)Cc2cc(F)ccc2)c1,427.05569,[M+H]+,30.0,test,Cn1ncc(Cl)c1-c1cc(C(=O)N[C@H](CN)Cc2cccc(F)c2)sc1Cl +528349,Cn1ncc(Cl)c1-c1c(Cl)sc(C(=O)N[C@H](CN)Cc2cc(F)ccc2)c1,427.05569,[M+H]+,20.0,test,Cn1ncc(Cl)c1-c1cc(C(=O)N[C@H](CN)Cc2cccc(F)c2)sc1Cl +528350,O=C(CN1CCN(C(=O)c2ccco2)CC1)Nc1c(Cl)ccc(C(F)(F)F)c1,416.09833,[M+H]+,20.0,test,O=C(CN1CCN(C(=O)c2ccco2)CC1)Nc1cc(C(F)(F)F)ccc1Cl +528351,O=C(CN1CCN(C(=O)c2ccco2)CC1)Nc1c(Cl)ccc(C(F)(F)F)c1,416.09833,[M+H]+,20.0,test,O=C(CN1CCN(C(=O)c2ccco2)CC1)Nc1cc(C(F)(F)F)ccc1Cl +528352,O=C(CN1CCN(C(=O)c2ccco2)CC1)Nc1c(Cl)ccc(C(F)(F)F)c1,416.09833,[M+H]+,60.0,test,O=C(CN1CCN(C(=O)c2ccco2)CC1)Nc1cc(C(F)(F)F)ccc1Cl +528353,O=C(CN1CCN(C(=O)c2ccco2)CC1)Nc1c(Cl)ccc(C(F)(F)F)c1,416.09833,[M+H]+,30.0,test,O=C(CN1CCN(C(=O)c2ccco2)CC1)Nc1cc(C(F)(F)F)ccc1Cl +528354,O=C(CN1CCN(C(=O)c2ccco2)CC1)Nc1c(Cl)ccc(C(F)(F)F)c1,416.09833,[M+H]+,20.0,test,O=C(CN1CCN(C(=O)c2ccco2)CC1)Nc1cc(C(F)(F)F)ccc1Cl +528355,COC(=O)C(Nc1ccccc1Cl)(c1cc(C)c(O)c(C)c1)C(F)(F)F,386.07763,[M-H]-,20.0,test,COC(=O)C(Nc1ccccc1Cl)(c1cc(C)c(O)c(C)c1)C(F)(F)F +528356,COC(=O)C(Nc1ccccc1Cl)(c1cc(C)c(O)c(C)c1)C(F)(F)F,386.07763,[M-H]-,20.0,test,COC(=O)C(Nc1ccccc1Cl)(c1cc(C)c(O)c(C)c1)C(F)(F)F +528357,COC(=O)C(Nc1ccccc1Cl)(c1cc(C)c(O)c(C)c1)C(F)(F)F,386.07763,[M-H]-,60.0,test,COC(=O)C(Nc1ccccc1Cl)(c1cc(C)c(O)c(C)c1)C(F)(F)F +528358,COC(=O)C(Nc1ccccc1Cl)(c1cc(C)c(O)c(C)c1)C(F)(F)F,386.07763,[M-H]-,15.0,test,COC(=O)C(Nc1ccccc1Cl)(c1cc(C)c(O)c(C)c1)C(F)(F)F +528359,COC(=O)C(Nc1ccccc1Cl)(c1cc(C)c(O)c(C)c1)C(F)(F)F,386.07763,[M-H]-,20.0,test,COC(=O)C(Nc1ccccc1Cl)(c1cc(C)c(O)c(C)c1)C(F)(F)F +528360,O=C(NCCc1ccc(Cl)cc1)C1(c2ccc(F)cc2)CC1,318.10555,[M+H]+,20.0,test,O=C(NCCc1ccc(Cl)cc1)C1(c2ccc(F)cc2)CC1 +528361,O=C(NCCc1ccc(Cl)cc1)C1(c2ccc(F)cc2)CC1,318.10555,[M+H]+,20.0,test,O=C(NCCc1ccc(Cl)cc1)C1(c2ccc(F)cc2)CC1 +528362,O=C(NCCc1ccc(Cl)cc1)C1(c2ccc(F)cc2)CC1,318.10555,[M+H]+,60.0,test,O=C(NCCc1ccc(Cl)cc1)C1(c2ccc(F)cc2)CC1 +528363,O=C(NCCc1ccc(Cl)cc1)C1(c2ccc(F)cc2)CC1,318.10555,[M+H]+,30.0,test,O=C(NCCc1ccc(Cl)cc1)C1(c2ccc(F)cc2)CC1 +528364,O=C(NCCc1ccc(Cl)cc1)C1(c2ccc(F)cc2)CC1,318.10555,[M+H]+,20.0,test,O=C(NCCc1ccc(Cl)cc1)C1(c2ccc(F)cc2)CC1 +528365,O=C(NCCc1ccc(Cl)cc1)C1(c2ccc(F)cc2)CC1,318.10555,[M+H]+,60.0,test,O=C(NCCc1ccc(Cl)cc1)C1(c2ccc(F)cc2)CC1 +528366,O=C(NCCc1ccc(Cl)cc1)C1(c2ccc(F)cc2)CC1,318.10555,[M+H]+,30.0,test,O=C(NCCc1ccc(Cl)cc1)C1(c2ccc(F)cc2)CC1 +528367,O=C(NCCc1ccc(Cl)cc1)C1(c2ccc(F)cc2)CC1,318.10555,[M+H]+,20.0,test,O=C(NCCc1ccc(Cl)cc1)C1(c2ccc(F)cc2)CC1 +528368,Cc1c(C(N)=O)cc(NC(=O)C2CC2c2ccc(Cl)cc2)cc1,327.09058,[M-H]-,20.0,test,Cc1ccc(NC(=O)C2CC2c2ccc(Cl)cc2)cc1C(N)=O +528369,Cc1c(C(N)=O)cc(NC(=O)C2CC2c2ccc(Cl)cc2)cc1,327.09058,[M-H]-,20.0,test,Cc1ccc(NC(=O)C2CC2c2ccc(Cl)cc2)cc1C(N)=O +528370,Cc1c(C(N)=O)cc(NC(=O)C2CC2c2ccc(Cl)cc2)cc1,327.09058,[M-H]-,60.0,test,Cc1ccc(NC(=O)C2CC2c2ccc(Cl)cc2)cc1C(N)=O +528371,Cc1c(C(N)=O)cc(NC(=O)C2CC2c2ccc(Cl)cc2)cc1,327.09058,[M-H]-,20.0,test,Cc1ccc(NC(=O)C2CC2c2ccc(Cl)cc2)cc1C(N)=O +528372,Cc1c(C(N)=O)cc(NC(=O)C2CC2c2ccc(Cl)cc2)cc1,327.09058,[M-H]-,45.0,test,Cc1ccc(NC(=O)C2CC2c2ccc(Cl)cc2)cc1C(N)=O +528373,Cc1c(C(N)=O)cc(NC(=O)C2CC2c2ccc(Cl)cc2)cc1,373.09606,[M+FA]-,20.0,test,Cc1ccc(NC(=O)C2CC2c2ccc(Cl)cc2)cc1C(N)=O +528374,Cc1c(C(N)=O)cc(NC(=O)C2CC2c2ccc(Cl)cc2)cc1,373.09606,[M+FA]-,20.0,test,Cc1ccc(NC(=O)C2CC2c2ccc(Cl)cc2)cc1C(N)=O +528375,Cc1c(C(N)=O)cc(NC(=O)C2CC2c2ccc(Cl)cc2)cc1,373.09606,[M+FA]-,60.0,test,Cc1ccc(NC(=O)C2CC2c2ccc(Cl)cc2)cc1C(N)=O +528376,Cc1c(C(N)=O)cc(NC(=O)C2CC2c2ccc(Cl)cc2)cc1,373.09606,[M+FA]-,15.0,test,Cc1ccc(NC(=O)C2CC2c2ccc(Cl)cc2)cc1C(N)=O +528377,Cc1c(C(N)=O)cc(NC(=O)C2CC2c2ccc(Cl)cc2)cc1,373.09606,[M+FA]-,20.0,test,Cc1ccc(NC(=O)C2CC2c2ccc(Cl)cc2)cc1C(N)=O +528378,O=C(NC(CO)Cc1c[nH]c2ccccc12)c1ccc(Cl)cc1,327.09058,[M-H]-,20.0,test,O=C(NC(CO)Cc1c[nH]c2ccccc12)c1ccc(Cl)cc1 +528379,O=C(NC(CO)Cc1c[nH]c2ccccc12)c1ccc(Cl)cc1,327.09058,[M-H]-,20.0,test,O=C(NC(CO)Cc1c[nH]c2ccccc12)c1ccc(Cl)cc1 +528380,O=C(NC(CO)Cc1c[nH]c2ccccc12)c1ccc(Cl)cc1,327.09058,[M-H]-,60.0,test,O=C(NC(CO)Cc1c[nH]c2ccccc12)c1ccc(Cl)cc1 +528381,O=C(NC(CO)Cc1c[nH]c2ccccc12)c1ccc(Cl)cc1,327.09058,[M-H]-,30.0,test,O=C(NC(CO)Cc1c[nH]c2ccccc12)c1ccc(Cl)cc1 +528382,O=C(NC(CO)Cc1c[nH]c2ccccc12)c1ccc(Cl)cc1,327.09058,[M-H]-,20.0,test,O=C(NC(CO)Cc1c[nH]c2ccccc12)c1ccc(Cl)cc1 +528383,O=C(NC(CO)Cc1c[nH]c2ccccc12)c1ccc(Cl)cc1,327.09058,[M-H]-,60.0,test,O=C(NC(CO)Cc1c[nH]c2ccccc12)c1ccc(Cl)cc1 +528384,O=C(NC(CO)Cc1c[nH]c2ccccc12)c1ccc(Cl)cc1,327.09058,[M-H]-,30.0,test,O=C(NC(CO)Cc1c[nH]c2ccccc12)c1ccc(Cl)cc1 +528385,O=C(NC(CO)Cc1c[nH]c2ccccc12)c1ccc(Cl)cc1,327.09058,[M-H]-,20.0,test,O=C(NC(CO)Cc1c[nH]c2ccccc12)c1ccc(Cl)cc1 +528386,O=C(NC(CO)Cc1c[nH]c2ccccc12)c1ccc(Cl)cc1,373.09606,[M+FA]-,15.0,test,O=C(NC(CO)Cc1c[nH]c2ccccc12)c1ccc(Cl)cc1 +528387,O=C(NC(CO)Cc1c[nH]c2ccccc12)c1ccc(Cl)cc1,373.09606,[M+FA]-,15.0,test,O=C(NC(CO)Cc1c[nH]c2ccccc12)c1ccc(Cl)cc1 +528388,O=C(NC(CO)Cc1c[nH]c2ccccc12)c1ccc(Cl)cc1,373.09606,[M+FA]-,20.0,test,O=C(NC(CO)Cc1c[nH]c2ccccc12)c1ccc(Cl)cc1 +528389,O=C(NC(CO)Cc1c[nH]c2ccccc12)c1ccc(Cl)cc1,373.09606,[M+FA]-,60.0,test,O=C(NC(CO)Cc1c[nH]c2ccccc12)c1ccc(Cl)cc1 +528390,O=C(NC(CO)Cc1c[nH]c2ccccc12)c1ccc(Cl)cc1,373.09606,[M+FA]-,15.0,test,O=C(NC(CO)Cc1c[nH]c2ccccc12)c1ccc(Cl)cc1 +528391,Cc1c(C(N)=O)cc(NC(=O)C2CC2c2ccc(Cl)cc2)cc1,329.10513,[M+H]+,20.0,test,Cc1ccc(NC(=O)C2CC2c2ccc(Cl)cc2)cc1C(N)=O +528392,Cc1c(C(N)=O)cc(NC(=O)C2CC2c2ccc(Cl)cc2)cc1,329.10513,[M+H]+,20.0,test,Cc1ccc(NC(=O)C2CC2c2ccc(Cl)cc2)cc1C(N)=O +528393,Cc1c(C(N)=O)cc(NC(=O)C2CC2c2ccc(Cl)cc2)cc1,329.10513,[M+H]+,60.0,test,Cc1ccc(NC(=O)C2CC2c2ccc(Cl)cc2)cc1C(N)=O +528394,Cc1c(C(N)=O)cc(NC(=O)C2CC2c2ccc(Cl)cc2)cc1,329.10513,[M+H]+,15.0,test,Cc1ccc(NC(=O)C2CC2c2ccc(Cl)cc2)cc1C(N)=O +528395,Cc1c(C(N)=O)cc(NC(=O)C2CC2c2ccc(Cl)cc2)cc1,329.10513,[M+H]+,20.0,test,Cc1ccc(NC(=O)C2CC2c2ccc(Cl)cc2)cc1C(N)=O +528396,O=C(NC(CO)Cc1c[nH]c2ccccc12)c1ccc(Cl)cc1,329.10513,[M+H]+,20.0,test,O=C(NC(CO)Cc1c[nH]c2ccccc12)c1ccc(Cl)cc1 +528397,O=C(NC(CO)Cc1c[nH]c2ccccc12)c1ccc(Cl)cc1,329.10513,[M+H]+,20.0,test,O=C(NC(CO)Cc1c[nH]c2ccccc12)c1ccc(Cl)cc1 +528398,O=C(NC(CO)Cc1c[nH]c2ccccc12)c1ccc(Cl)cc1,329.10513,[M+H]+,60.0,test,O=C(NC(CO)Cc1c[nH]c2ccccc12)c1ccc(Cl)cc1 +528399,O=C(NC(CO)Cc1c[nH]c2ccccc12)c1ccc(Cl)cc1,329.10513,[M+H]+,30.0,test,O=C(NC(CO)Cc1c[nH]c2ccccc12)c1ccc(Cl)cc1 +528400,O=C(NC(CO)Cc1c[nH]c2ccccc12)c1ccc(Cl)cc1,329.10513,[M+H]+,20.0,test,O=C(NC(CO)Cc1c[nH]c2ccccc12)c1ccc(Cl)cc1 +528401,Cc1c(C(=O)N2CCCC(=O)c3c2ccc(Cl)c3)ccc(N)c1,329.10513,[M+H]+,20.0,test,Cc1cc(N)ccc1C(=O)N1CCCC(=O)c2cc(Cl)ccc21 +528402,Cc1c(C(=O)N2CCCC(=O)c3c2ccc(Cl)c3)ccc(N)c1,329.10513,[M+H]+,20.0,test,Cc1cc(N)ccc1C(=O)N1CCCC(=O)c2cc(Cl)ccc21 +528403,Cc1c(C(=O)N2CCCC(=O)c3c2ccc(Cl)c3)ccc(N)c1,329.10513,[M+H]+,60.0,test,Cc1cc(N)ccc1C(=O)N1CCCC(=O)c2cc(Cl)ccc21 +528404,Cc1c(C(=O)N2CCCC(=O)c3c2ccc(Cl)c3)ccc(N)c1,329.10513,[M+H]+,30.0,test,Cc1cc(N)ccc1C(=O)N1CCCC(=O)c2cc(Cl)ccc21 +528405,Cc1c(C(=O)N2CCCC(=O)c3c2ccc(Cl)c3)ccc(N)c1,329.10513,[M+H]+,20.0,test,Cc1cc(N)ccc1C(=O)N1CCCC(=O)c2cc(Cl)ccc21 +528406,Cc1c(C(=O)N2CCCC(=O)c3c2ccc(Cl)c3)ccc(N)c1,329.10513,[M+H]+,60.0,test,Cc1cc(N)ccc1C(=O)N1CCCC(=O)c2cc(Cl)ccc21 +528407,Cc1c(C(=O)N2CCCC(=O)c3c2ccc(Cl)c3)ccc(N)c1,329.10513,[M+H]+,30.0,test,Cc1cc(N)ccc1C(=O)N1CCCC(=O)c2cc(Cl)ccc21 +528408,Cc1c(C(=O)N2CCCC(=O)c3c2ccc(Cl)c3)ccc(N)c1,329.10513,[M+H]+,20.0,test,Cc1cc(N)ccc1C(=O)N1CCCC(=O)c2cc(Cl)ccc21 +528409,Cc1c(NC(=O)c2cccc(Cl)c2)cccc1NC(=O)C1CC1,327.09058,[M-H]-,20.0,test,Cc1c(NC(=O)c2cccc(Cl)c2)cccc1NC(=O)C1CC1 +528410,Cc1c(NC(=O)c2cccc(Cl)c2)cccc1NC(=O)C1CC1,327.09058,[M-H]-,20.0,test,Cc1c(NC(=O)c2cccc(Cl)c2)cccc1NC(=O)C1CC1 +528411,Cc1c(NC(=O)c2cccc(Cl)c2)cccc1NC(=O)C1CC1,327.09058,[M-H]-,45.0,test,Cc1c(NC(=O)c2cccc(Cl)c2)cccc1NC(=O)C1CC1 +528412,Cc1c(NC(=O)c2cccc(Cl)c2)cccc1NC(=O)C1CC1,327.09058,[M-H]-,60.0,test,Cc1c(NC(=O)c2cccc(Cl)c2)cccc1NC(=O)C1CC1 +528413,Cc1c(NC(=O)c2cccc(Cl)c2)cccc1NC(=O)C1CC1,327.09058,[M-H]-,20.0,test,Cc1c(NC(=O)c2cccc(Cl)c2)cccc1NC(=O)C1CC1 +528414,Cc1c(NC(=O)c2cccc(Cl)c2)cccc1NC(=O)C1CC1,327.09058,[M-H]-,20.0,test,Cc1c(NC(=O)c2cccc(Cl)c2)cccc1NC(=O)C1CC1 +528415,Cc1c(NC(=O)c2cccc(Cl)c2)cccc1NC(=O)C1CC1,327.09058,[M-H]-,45.0,test,Cc1c(NC(=O)c2cccc(Cl)c2)cccc1NC(=O)C1CC1 +528416,Cc1c(NC(=O)c2cccc(Cl)c2)cccc1NC(=O)C1CC1,327.09058,[M-H]-,60.0,test,Cc1c(NC(=O)c2cccc(Cl)c2)cccc1NC(=O)C1CC1 +528417,Cc1c(NC(=O)c2cccc(Cl)c2)cccc1NC(=O)C1CC1,363.06726,[M+Cl]-,20.0,test,Cc1c(NC(=O)c2cccc(Cl)c2)cccc1NC(=O)C1CC1 +528418,Cc1c(NC(=O)c2cccc(Cl)c2)cccc1NC(=O)C1CC1,363.06726,[M+Cl]-,20.0,test,Cc1c(NC(=O)c2cccc(Cl)c2)cccc1NC(=O)C1CC1 +528419,Cc1c(NC(=O)c2cccc(Cl)c2)cccc1NC(=O)C1CC1,363.06726,[M+Cl]-,60.0,test,Cc1c(NC(=O)c2cccc(Cl)c2)cccc1NC(=O)C1CC1 +528420,Cc1c(NC(=O)c2cccc(Cl)c2)cccc1NC(=O)C1CC1,363.06726,[M+Cl]-,15.0,test,Cc1c(NC(=O)c2cccc(Cl)c2)cccc1NC(=O)C1CC1 +528421,Cc1c(NC(=O)c2cccc(Cl)c2)cccc1NC(=O)C1CC1,363.06726,[M+Cl]-,20.0,test,Cc1c(NC(=O)c2cccc(Cl)c2)cccc1NC(=O)C1CC1 +528422,O=C(Cc1ccc(Cl)cc1)NC1CC(=O)N(c2ccccc2)C1,327.09058,[M-H]-,20.0,test,O=C(Cc1ccc(Cl)cc1)NC1CC(=O)N(c2ccccc2)C1 +528423,O=C(Cc1ccc(Cl)cc1)NC1CC(=O)N(c2ccccc2)C1,327.09058,[M-H]-,20.0,test,O=C(Cc1ccc(Cl)cc1)NC1CC(=O)N(c2ccccc2)C1 +528424,O=C(Cc1ccc(Cl)cc1)NC1CC(=O)N(c2ccccc2)C1,327.09058,[M-H]-,60.0,test,O=C(Cc1ccc(Cl)cc1)NC1CC(=O)N(c2ccccc2)C1 +528425,O=C(Cc1ccc(Cl)cc1)NC1CC(=O)N(c2ccccc2)C1,327.09058,[M-H]-,30.0,test,O=C(Cc1ccc(Cl)cc1)NC1CC(=O)N(c2ccccc2)C1 +528426,O=C(Cc1ccc(Cl)cc1)NC1CC(=O)N(c2ccccc2)C1,327.09058,[M-H]-,20.0,test,O=C(Cc1ccc(Cl)cc1)NC1CC(=O)N(c2ccccc2)C1 +528427,O=C(Cc1ccc(Cl)cc1)NC1CC(=O)N(c2ccccc2)C1,327.09058,[M-H]-,30.0,test,O=C(Cc1ccc(Cl)cc1)NC1CC(=O)N(c2ccccc2)C1 +528428,O=C(Cc1ccc(Cl)cc1)NC1CC(=O)N(c2ccccc2)C1,327.09058,[M-H]-,20.0,test,O=C(Cc1ccc(Cl)cc1)NC1CC(=O)N(c2ccccc2)C1 +528429,O=C(Cc1ccc(Cl)cc1)NC1CC(=O)N(c2ccccc2)C1,327.09058,[M-H]-,60.0,test,O=C(Cc1ccc(Cl)cc1)NC1CC(=O)N(c2ccccc2)C1 +528430,O=C(Cc1ccc(Cl)cc1)NC1CC(=O)N(c2ccccc2)C1,363.06726,[M+Cl]-,20.0,test,O=C(Cc1ccc(Cl)cc1)NC1CC(=O)N(c2ccccc2)C1 +528431,O=C(Cc1ccc(Cl)cc1)NC1CC(=O)N(c2ccccc2)C1,363.06726,[M+Cl]-,20.0,test,O=C(Cc1ccc(Cl)cc1)NC1CC(=O)N(c2ccccc2)C1 +528432,O=C(Cc1ccc(Cl)cc1)NC1CC(=O)N(c2ccccc2)C1,363.06726,[M+Cl]-,60.0,test,O=C(Cc1ccc(Cl)cc1)NC1CC(=O)N(c2ccccc2)C1 +528433,O=C(Cc1ccc(Cl)cc1)NC1CC(=O)N(c2ccccc2)C1,363.06726,[M+Cl]-,15.0,test,O=C(Cc1ccc(Cl)cc1)NC1CC(=O)N(c2ccccc2)C1 +528434,O=C(Cc1ccc(Cl)cc1)NC1CC(=O)N(c2ccccc2)C1,363.06726,[M+Cl]-,20.0,test,O=C(Cc1ccc(Cl)cc1)NC1CC(=O)N(c2ccccc2)C1 +528435,O=C(Cc1ccc(Cl)cc1)NC1CC(=O)N(c2ccccc2)C1,373.09606,[M+FA]-,20.0,test,O=C(Cc1ccc(Cl)cc1)NC1CC(=O)N(c2ccccc2)C1 +528436,O=C(Cc1ccc(Cl)cc1)NC1CC(=O)N(c2ccccc2)C1,373.09606,[M+FA]-,20.0,test,O=C(Cc1ccc(Cl)cc1)NC1CC(=O)N(c2ccccc2)C1 +528437,O=C(Cc1ccc(Cl)cc1)NC1CC(=O)N(c2ccccc2)C1,373.09606,[M+FA]-,60.0,test,O=C(Cc1ccc(Cl)cc1)NC1CC(=O)N(c2ccccc2)C1 +528438,O=C(Cc1ccc(Cl)cc1)NC1CC(=O)N(c2ccccc2)C1,373.09606,[M+FA]-,15.0,test,O=C(Cc1ccc(Cl)cc1)NC1CC(=O)N(c2ccccc2)C1 +528439,O=C(Cc1ccc(Cl)cc1)NC1CC(=O)N(c2ccccc2)C1,373.09606,[M+FA]-,20.0,test,O=C(Cc1ccc(Cl)cc1)NC1CC(=O)N(c2ccccc2)C1 +528440,O=C(Cc1ccc(Cl)cc1)NC1CC(=O)N(c2ccccc2)C1,373.09606,[M+FA]-,15.0,test,O=C(Cc1ccc(Cl)cc1)NC1CC(=O)N(c2ccccc2)C1 +528441,O=C(Cc1ccc(Cl)cc1)NC1CC(=O)N(c2ccccc2)C1,373.09606,[M+FA]-,20.0,test,O=C(Cc1ccc(Cl)cc1)NC1CC(=O)N(c2ccccc2)C1 +528442,O=C(Cc1ccc(Cl)cc1)NC1CC(=O)N(c2ccccc2)C1,373.09606,[M+FA]-,60.0,test,O=C(Cc1ccc(Cl)cc1)NC1CC(=O)N(c2ccccc2)C1 +528443,Cn1cc(C(O)CNC(=O)c2cccc(Cl)c2)c2ccccc21,327.09058,[M-H]-,20.0,test,Cn1cc(C(O)CNC(=O)c2cccc(Cl)c2)c2ccccc21 +528444,Cn1cc(C(O)CNC(=O)c2cccc(Cl)c2)c2ccccc21,327.09058,[M-H]-,20.0,test,Cn1cc(C(O)CNC(=O)c2cccc(Cl)c2)c2ccccc21 +528445,Cn1cc(C(O)CNC(=O)c2cccc(Cl)c2)c2ccccc21,327.09058,[M-H]-,60.0,test,Cn1cc(C(O)CNC(=O)c2cccc(Cl)c2)c2ccccc21 +528446,Cn1cc(C(O)CNC(=O)c2cccc(Cl)c2)c2ccccc21,327.09058,[M-H]-,30.0,test,Cn1cc(C(O)CNC(=O)c2cccc(Cl)c2)c2ccccc21 +528447,Cn1cc(C(O)CNC(=O)c2cccc(Cl)c2)c2ccccc21,327.09058,[M-H]-,20.0,test,Cn1cc(C(O)CNC(=O)c2cccc(Cl)c2)c2ccccc21 +528448,Cn1cc(C(O)CNC(=O)c2cccc(Cl)c2)c2ccccc21,373.09606,[M+FA]-,15.0,test,Cn1cc(C(O)CNC(=O)c2cccc(Cl)c2)c2ccccc21 +528449,Cn1cc(C(O)CNC(=O)c2cccc(Cl)c2)c2ccccc21,373.09606,[M+FA]-,15.0,test,Cn1cc(C(O)CNC(=O)c2cccc(Cl)c2)c2ccccc21 +528450,Cn1cc(C(O)CNC(=O)c2cccc(Cl)c2)c2ccccc21,373.09606,[M+FA]-,20.0,test,Cn1cc(C(O)CNC(=O)c2cccc(Cl)c2)c2ccccc21 +528451,Cn1cc(C(O)CNC(=O)c2cccc(Cl)c2)c2ccccc21,373.09606,[M+FA]-,60.0,test,Cn1cc(C(O)CNC(=O)c2cccc(Cl)c2)c2ccccc21 +528452,Cn1cc(C(O)CNC(=O)c2cccc(Cl)c2)c2ccccc21,373.09606,[M+FA]-,15.0,test,Cn1cc(C(O)CNC(=O)c2cccc(Cl)c2)c2ccccc21 +528453,CC(=O)N1CCc2ccc(NC(=O)Cc3ccc(Cl)cc3)cc21,327.09058,[M-H]-,20.0,test,CC(=O)N1CCc2ccc(NC(=O)Cc3ccc(Cl)cc3)cc21 +528454,CC(=O)N1CCc2ccc(NC(=O)Cc3ccc(Cl)cc3)cc21,327.09058,[M-H]-,20.0,test,CC(=O)N1CCc2ccc(NC(=O)Cc3ccc(Cl)cc3)cc21 +528455,CC(=O)N1CCc2ccc(NC(=O)Cc3ccc(Cl)cc3)cc21,327.09058,[M-H]-,60.0,test,CC(=O)N1CCc2ccc(NC(=O)Cc3ccc(Cl)cc3)cc21 +528456,CC(=O)N1CCc2ccc(NC(=O)Cc3ccc(Cl)cc3)cc21,327.09058,[M-H]-,30.0,test,CC(=O)N1CCc2ccc(NC(=O)Cc3ccc(Cl)cc3)cc21 +528457,CC(=O)N1CCc2ccc(NC(=O)Cc3ccc(Cl)cc3)cc21,327.09058,[M-H]-,20.0,test,CC(=O)N1CCc2ccc(NC(=O)Cc3ccc(Cl)cc3)cc21 +528458,CC(=O)N1CCc2ccc(NC(=O)Cc3ccc(Cl)cc3)cc21,373.09606,[M+FA]-,20.0,test,CC(=O)N1CCc2ccc(NC(=O)Cc3ccc(Cl)cc3)cc21 +528459,CC(=O)N1CCc2ccc(NC(=O)Cc3ccc(Cl)cc3)cc21,373.09606,[M+FA]-,20.0,test,CC(=O)N1CCc2ccc(NC(=O)Cc3ccc(Cl)cc3)cc21 +528460,CC(=O)N1CCc2ccc(NC(=O)Cc3ccc(Cl)cc3)cc21,373.09606,[M+FA]-,60.0,test,CC(=O)N1CCc2ccc(NC(=O)Cc3ccc(Cl)cc3)cc21 +528461,CC(=O)N1CCc2ccc(NC(=O)Cc3ccc(Cl)cc3)cc21,373.09606,[M+FA]-,15.0,test,CC(=O)N1CCc2ccc(NC(=O)Cc3ccc(Cl)cc3)cc21 +528462,CC(=O)N1CCc2ccc(NC(=O)Cc3ccc(Cl)cc3)cc21,373.09606,[M+FA]-,20.0,test,CC(=O)N1CCc2ccc(NC(=O)Cc3ccc(Cl)cc3)cc21 +528463,CC(=O)N1CCc2ccc(NC(=O)Cc3ccc(Cl)cc3)cc21,329.10513,[M+H]+,20.0,test,CC(=O)N1CCc2ccc(NC(=O)Cc3ccc(Cl)cc3)cc21 +528464,CC(=O)N1CCc2ccc(NC(=O)Cc3ccc(Cl)cc3)cc21,329.10513,[M+H]+,20.0,test,CC(=O)N1CCc2ccc(NC(=O)Cc3ccc(Cl)cc3)cc21 +528465,CC(=O)N1CCc2ccc(NC(=O)Cc3ccc(Cl)cc3)cc21,329.10513,[M+H]+,45.0,test,CC(=O)N1CCc2ccc(NC(=O)Cc3ccc(Cl)cc3)cc21 +528466,CC(=O)N1CCc2ccc(NC(=O)Cc3ccc(Cl)cc3)cc21,329.10513,[M+H]+,60.0,test,CC(=O)N1CCc2ccc(NC(=O)Cc3ccc(Cl)cc3)cc21 +528467,CC(=O)N1CCc2ccc(NC(=O)Cc3ccc(Cl)cc3)cc21,329.10513,[M+H]+,20.0,test,CC(=O)N1CCc2ccc(NC(=O)Cc3ccc(Cl)cc3)cc21 +528468,Cc1c(NC(=O)c2cccc(Cl)c2)cccc1NC(=O)C1CC1,329.10513,[M+H]+,20.0,test,Cc1c(NC(=O)c2cccc(Cl)c2)cccc1NC(=O)C1CC1 +528469,Cc1c(NC(=O)c2cccc(Cl)c2)cccc1NC(=O)C1CC1,329.10513,[M+H]+,20.0,test,Cc1c(NC(=O)c2cccc(Cl)c2)cccc1NC(=O)C1CC1 +528470,Cc1c(NC(=O)c2cccc(Cl)c2)cccc1NC(=O)C1CC1,329.10513,[M+H]+,30.0,test,Cc1c(NC(=O)c2cccc(Cl)c2)cccc1NC(=O)C1CC1 +528471,Cc1c(NC(=O)c2cccc(Cl)c2)cccc1NC(=O)C1CC1,329.10513,[M+H]+,60.0,test,Cc1c(NC(=O)c2cccc(Cl)c2)cccc1NC(=O)C1CC1 +528472,Cc1c(NC(=O)c2cccc(Cl)c2)cccc1NC(=O)C1CC1,329.10513,[M+H]+,20.0,test,Cc1c(NC(=O)c2cccc(Cl)c2)cccc1NC(=O)C1CC1 +528473,Cc1c(NC(=O)c2cccc(Cl)c2)cccc1NC(=O)C1CC1,329.10513,[M+H]+,45.0,test,Cc1c(NC(=O)c2cccc(Cl)c2)cccc1NC(=O)C1CC1 +528474,Cc1c(NC(=O)c2cccc(Cl)c2)cccc1NC(=O)C1CC1,329.10513,[M+H]+,60.0,test,Cc1c(NC(=O)c2cccc(Cl)c2)cccc1NC(=O)C1CC1 +528475,Cc1c(NC(=O)c2cccc(Cl)c2)cccc1NC(=O)C1CC1,329.10513,[M+H]+,20.0,test,Cc1c(NC(=O)c2cccc(Cl)c2)cccc1NC(=O)C1CC1 +528476,Clc1ccc(-c2ccc(CNCCOc3ccccn3)o2)cc1,329.10513,[M+H]+,20.0,test,Clc1ccc(-c2ccc(CNCCOc3ccccn3)o2)cc1 +528477,Clc1ccc(-c2ccc(CNCCOc3ccccn3)o2)cc1,329.10513,[M+H]+,20.0,test,Clc1ccc(-c2ccc(CNCCOc3ccccn3)o2)cc1 +528478,Clc1ccc(-c2ccc(CNCCOc3ccccn3)o2)cc1,329.10513,[M+H]+,60.0,test,Clc1ccc(-c2ccc(CNCCOc3ccccn3)o2)cc1 +528479,Clc1ccc(-c2ccc(CNCCOc3ccccn3)o2)cc1,329.10513,[M+H]+,15.0,test,Clc1ccc(-c2ccc(CNCCOc3ccccn3)o2)cc1 +528480,Clc1ccc(-c2ccc(CNCCOc3ccccn3)o2)cc1,329.10513,[M+H]+,20.0,test,Clc1ccc(-c2ccc(CNCCOc3ccccn3)o2)cc1 +528481,O=C(Cc1ccc(Cl)cc1)NC1CC(=O)N(c2ccccc2)C1,329.10513,[M+H]+,20.0,test,O=C(Cc1ccc(Cl)cc1)NC1CC(=O)N(c2ccccc2)C1 +528482,O=C(Cc1ccc(Cl)cc1)NC1CC(=O)N(c2ccccc2)C1,329.10513,[M+H]+,20.0,test,O=C(Cc1ccc(Cl)cc1)NC1CC(=O)N(c2ccccc2)C1 +528483,O=C(Cc1ccc(Cl)cc1)NC1CC(=O)N(c2ccccc2)C1,329.10513,[M+H]+,60.0,test,O=C(Cc1ccc(Cl)cc1)NC1CC(=O)N(c2ccccc2)C1 +528484,O=C(Cc1ccc(Cl)cc1)NC1CC(=O)N(c2ccccc2)C1,329.10513,[M+H]+,30.0,test,O=C(Cc1ccc(Cl)cc1)NC1CC(=O)N(c2ccccc2)C1 +528485,O=C(Cc1ccc(Cl)cc1)NC1CC(=O)N(c2ccccc2)C1,329.10513,[M+H]+,20.0,test,O=C(Cc1ccc(Cl)cc1)NC1CC(=O)N(c2ccccc2)C1 +528486,O=C(Cc1ccc(Cl)cc1)NC1CC(=O)N(c2ccccc2)C1,329.10513,[M+H]+,60.0,test,O=C(Cc1ccc(Cl)cc1)NC1CC(=O)N(c2ccccc2)C1 +528487,O=C(Cc1ccc(Cl)cc1)NC1CC(=O)N(c2ccccc2)C1,329.10513,[M+H]+,20.0,test,O=C(Cc1ccc(Cl)cc1)NC1CC(=O)N(c2ccccc2)C1 +528488,O=C(Cc1ccc(Cl)cc1)NC1CC(=O)N(c2ccccc2)C1,329.10513,[M+H]+,30.0,test,O=C(Cc1ccc(Cl)cc1)NC1CC(=O)N(c2ccccc2)C1 +528489,O=C1CC(NCCc2ccccc2Cl)C(=O)N1c1ccccc1,329.10513,[M+H]+,20.0,test,O=C1CC(NCCc2ccccc2Cl)C(=O)N1c1ccccc1 +528490,O=C1CC(NCCc2ccccc2Cl)C(=O)N1c1ccccc1,329.10513,[M+H]+,20.0,test,O=C1CC(NCCc2ccccc2Cl)C(=O)N1c1ccccc1 +528491,O=C1CC(NCCc2ccccc2Cl)C(=O)N1c1ccccc1,329.10513,[M+H]+,60.0,test,O=C1CC(NCCc2ccccc2Cl)C(=O)N1c1ccccc1 +528492,O=C1CC(NCCc2ccccc2Cl)C(=O)N1c1ccccc1,329.10513,[M+H]+,30.0,test,O=C1CC(NCCc2ccccc2Cl)C(=O)N1c1ccccc1 +528493,O=C1CC(NCCc2ccccc2Cl)C(=O)N1c1ccccc1,329.10513,[M+H]+,20.0,test,O=C1CC(NCCc2ccccc2Cl)C(=O)N1c1ccccc1 +528494,Cn1cc(C(O)CNC(=O)c2cccc(Cl)c2)c2ccccc21,311.09457,[M+H-H2O]+,20.0,test,Cn1cc(C(O)CNC(=O)c2cccc(Cl)c2)c2ccccc21 +528495,Cn1cc(C(O)CNC(=O)c2cccc(Cl)c2)c2ccccc21,311.09457,[M+H-H2O]+,20.0,test,Cn1cc(C(O)CNC(=O)c2cccc(Cl)c2)c2ccccc21 +528496,Cn1cc(C(O)CNC(=O)c2cccc(Cl)c2)c2ccccc21,311.09457,[M+H-H2O]+,60.0,test,Cn1cc(C(O)CNC(=O)c2cccc(Cl)c2)c2ccccc21 +528497,Cn1cc(C(O)CNC(=O)c2cccc(Cl)c2)c2ccccc21,311.09457,[M+H-H2O]+,30.0,test,Cn1cc(C(O)CNC(=O)c2cccc(Cl)c2)c2ccccc21 +528498,Cn1cc(C(O)CNC(=O)c2cccc(Cl)c2)c2ccccc21,311.09457,[M+H-H2O]+,20.0,test,Cn1cc(C(O)CNC(=O)c2cccc(Cl)c2)c2ccccc21 +528499,Cn1cc(C(O)CNC(=O)c2cccc(Cl)c2)c2ccccc21,311.09457,[M+H-H2O]+,60.0,test,Cn1cc(C(O)CNC(=O)c2cccc(Cl)c2)c2ccccc21 +528500,Cn1cc(C(O)CNC(=O)c2cccc(Cl)c2)c2ccccc21,311.09457,[M+H-H2O]+,30.0,test,Cn1cc(C(O)CNC(=O)c2cccc(Cl)c2)c2ccccc21 +528501,Cn1cc(C(O)CNC(=O)c2cccc(Cl)c2)c2ccccc21,311.09457,[M+H-H2O]+,20.0,test,Cn1cc(C(O)CNC(=O)c2cccc(Cl)c2)c2ccccc21 +528502,CC1CC(=O)Nc2ccccc2N1C(=O)Cc1ccc(Cl)cc1,329.10513,[M+H]+,20.0,test,CC1CC(=O)Nc2ccccc2N1C(=O)Cc1ccc(Cl)cc1 +528503,CC1CC(=O)Nc2ccccc2N1C(=O)Cc1ccc(Cl)cc1,329.10513,[M+H]+,20.0,test,CC1CC(=O)Nc2ccccc2N1C(=O)Cc1ccc(Cl)cc1 +528504,CC1CC(=O)Nc2ccccc2N1C(=O)Cc1ccc(Cl)cc1,329.10513,[M+H]+,60.0,test,CC1CC(=O)Nc2ccccc2N1C(=O)Cc1ccc(Cl)cc1 +528505,CC1CC(=O)Nc2ccccc2N1C(=O)Cc1ccc(Cl)cc1,329.10513,[M+H]+,30.0,test,CC1CC(=O)Nc2ccccc2N1C(=O)Cc1ccc(Cl)cc1 +528506,CC1CC(=O)Nc2ccccc2N1C(=O)Cc1ccc(Cl)cc1,329.10513,[M+H]+,20.0,test,CC1CC(=O)Nc2ccccc2N1C(=O)Cc1ccc(Cl)cc1 +528507,Cc1cc(N)ccc1C(=O)N1CCCC(=O)c2cc(Cl)ccc21,329.10513,[M+H]+,20.0,test,Cc1cc(N)ccc1C(=O)N1CCCC(=O)c2cc(Cl)ccc21 +528508,Cc1cc(N)ccc1C(=O)N1CCCC(=O)c2cc(Cl)ccc21,329.10513,[M+H]+,20.0,test,Cc1cc(N)ccc1C(=O)N1CCCC(=O)c2cc(Cl)ccc21 +528509,Cc1cc(N)ccc1C(=O)N1CCCC(=O)c2cc(Cl)ccc21,329.10513,[M+H]+,60.0,test,Cc1cc(N)ccc1C(=O)N1CCCC(=O)c2cc(Cl)ccc21 +528510,Cc1cc(N)ccc1C(=O)N1CCCC(=O)c2cc(Cl)ccc21,329.10513,[M+H]+,15.0,test,Cc1cc(N)ccc1C(=O)N1CCCC(=O)c2cc(Cl)ccc21 +528511,Cc1cc(N)ccc1C(=O)N1CCCC(=O)c2cc(Cl)ccc21,329.10513,[M+H]+,20.0,test,Cc1cc(N)ccc1C(=O)N1CCCC(=O)c2cc(Cl)ccc21 +528512,CC(C)n1nc(CNC(=O)c2ccc(F)c(F)c2)c2ccccc21,364.10337,[M+Cl]-,20.0,test,CC(C)n1nc(CNC(=O)c2ccc(F)c(F)c2)c2ccccc21 +528513,CC(C)n1nc(CNC(=O)c2ccc(F)c(F)c2)c2ccccc21,364.10337,[M+Cl]-,20.0,test,CC(C)n1nc(CNC(=O)c2ccc(F)c(F)c2)c2ccccc21 +528514,CC(C)n1nc(CNC(=O)c2ccc(F)c(F)c2)c2ccccc21,364.10337,[M+Cl]-,60.0,test,CC(C)n1nc(CNC(=O)c2ccc(F)c(F)c2)c2ccccc21 +528515,CC(C)n1nc(CNC(=O)c2ccc(F)c(F)c2)c2ccccc21,364.10337,[M+Cl]-,15.0,test,CC(C)n1nc(CNC(=O)c2ccc(F)c(F)c2)c2ccccc21 +528516,CC(C)n1nc(CNC(=O)c2ccc(F)c(F)c2)c2ccccc21,364.10337,[M+Cl]-,20.0,test,CC(C)n1nc(CNC(=O)c2ccc(F)c(F)c2)c2ccccc21 +528517,CC(C)n1nc(CNC(=O)c2ccc(F)c(F)c2)c2ccccc21,374.13217,[M+FA]-,20.0,test,CC(C)n1nc(CNC(=O)c2ccc(F)c(F)c2)c2ccccc21 +528518,CC(C)n1nc(CNC(=O)c2ccc(F)c(F)c2)c2ccccc21,374.13217,[M+FA]-,20.0,test,CC(C)n1nc(CNC(=O)c2ccc(F)c(F)c2)c2ccccc21 +528519,CC(C)n1nc(CNC(=O)c2ccc(F)c(F)c2)c2ccccc21,374.13217,[M+FA]-,60.0,test,CC(C)n1nc(CNC(=O)c2ccc(F)c(F)c2)c2ccccc21 +528520,CC(C)n1nc(CNC(=O)c2ccc(F)c(F)c2)c2ccccc21,374.13217,[M+FA]-,15.0,test,CC(C)n1nc(CNC(=O)c2ccc(F)c(F)c2)c2ccccc21 +528521,CC(C)n1nc(CNC(=O)c2ccc(F)c(F)c2)c2ccccc21,374.13217,[M+FA]-,20.0,test,CC(C)n1nc(CNC(=O)c2ccc(F)c(F)c2)c2ccccc21 +528522,CC(C)n1nc(CNC(=O)c2ccc(F)c(F)c2)c2ccccc21,330.14124,[M+H]+,20.0,test,CC(C)n1nc(CNC(=O)c2ccc(F)c(F)c2)c2ccccc21 +528523,CC(C)n1nc(CNC(=O)c2ccc(F)c(F)c2)c2ccccc21,330.14124,[M+H]+,20.0,test,CC(C)n1nc(CNC(=O)c2ccc(F)c(F)c2)c2ccccc21 +528524,CC(C)n1nc(CNC(=O)c2ccc(F)c(F)c2)c2ccccc21,330.14124,[M+H]+,15.0,test,CC(C)n1nc(CNC(=O)c2ccc(F)c(F)c2)c2ccccc21 +528525,CC(C)n1nc(CNC(=O)c2ccc(F)c(F)c2)c2ccccc21,330.14124,[M+H]+,60.0,test,CC(C)n1nc(CNC(=O)c2ccc(F)c(F)c2)c2ccccc21 +528526,CC(C)n1nc(CNC(=O)c2ccc(F)c(F)c2)c2ccccc21,330.14124,[M+H]+,30.0,test,CC(C)n1nc(CNC(=O)c2ccc(F)c(F)c2)c2ccccc21 +528527,CC(C)n1nc(CNC(=O)c2ccc(F)c(F)c2)c2ccccc21,330.14124,[M+H]+,20.0,test,CC(C)n1nc(CNC(=O)c2ccc(F)c(F)c2)c2ccccc21 +528528,CC(C)n1nc(CNC(=O)c2ccc(F)c(F)c2)c2ccccc21,330.14124,[M+H]+,20.0,test,CC(C)n1nc(CNC(=O)c2ccc(F)c(F)c2)c2ccccc21 +528529,CC(C)n1nc(CNC(=O)c2ccc(F)c(F)c2)c2ccccc21,330.14124,[M+H]+,60.0,test,CC(C)n1nc(CNC(=O)c2ccc(F)c(F)c2)c2ccccc21 +528530,CC(C)n1nc(CNC(=O)c2ccc(F)c(F)c2)c2ccccc21,330.14124,[M+H]+,15.0,test,CC(C)n1nc(CNC(=O)c2ccc(F)c(F)c2)c2ccccc21 +528531,CCCCOc1c2cn[nH]c2ncc1C(=O)c1c(F)cc(C)cc1F,346.13616,[M+H]+,20.0,test,CCCCOc1c(C(=O)c2c(F)cc(C)cc2F)cnc2[nH]ncc12 +528532,CCCCOc1c2cn[nH]c2ncc1C(=O)c1c(F)cc(C)cc1F,346.13616,[M+H]+,20.0,test,CCCCOc1c(C(=O)c2c(F)cc(C)cc2F)cnc2[nH]ncc12 +528533,CCCCOc1c2cn[nH]c2ncc1C(=O)c1c(F)cc(C)cc1F,346.13616,[M+H]+,60.0,test,CCCCOc1c(C(=O)c2c(F)cc(C)cc2F)cnc2[nH]ncc12 +528534,CCCCOc1c2cn[nH]c2ncc1C(=O)c1c(F)cc(C)cc1F,346.13616,[M+H]+,30.0,test,CCCCOc1c(C(=O)c2c(F)cc(C)cc2F)cnc2[nH]ncc12 +528535,CCCCOc1c2cn[nH]c2ncc1C(=O)c1c(F)cc(C)cc1F,346.13616,[M+H]+,20.0,test,CCCCOc1c(C(=O)c2c(F)cc(C)cc2F)cnc2[nH]ncc12 +528536,CCCCOc1c2cn[nH]c2ncc1C(=O)c1c(F)cc(C)cc1F,346.13616,[M+H]+,60.0,test,CCCCOc1c(C(=O)c2c(F)cc(C)cc2F)cnc2[nH]ncc12 +528537,CCCCOc1c2cn[nH]c2ncc1C(=O)c1c(F)cc(C)cc1F,346.13616,[M+H]+,30.0,test,CCCCOc1c(C(=O)c2c(F)cc(C)cc2F)cnc2[nH]ncc12 +528538,CCCCOc1c2cn[nH]c2ncc1C(=O)c1c(F)cc(C)cc1F,346.13616,[M+H]+,20.0,test,CCCCOc1c(C(=O)c2c(F)cc(C)cc2F)cnc2[nH]ncc12 +528539,Cc1cc(N2CCC(NC(=O)Nc3ccc(F)cc3)C2=O)ccc1F,344.12161,[M-H]-,20.0,test,Cc1cc(N2CCC(NC(=O)Nc3ccc(F)cc3)C2=O)ccc1F +528540,Cc1cc(N2CCC(NC(=O)Nc3ccc(F)cc3)C2=O)ccc1F,344.12161,[M-H]-,20.0,test,Cc1cc(N2CCC(NC(=O)Nc3ccc(F)cc3)C2=O)ccc1F +528541,Cc1cc(N2CCC(NC(=O)Nc3ccc(F)cc3)C2=O)ccc1F,344.12161,[M-H]-,60.0,test,Cc1cc(N2CCC(NC(=O)Nc3ccc(F)cc3)C2=O)ccc1F +528542,Cc1cc(N2CCC(NC(=O)Nc3ccc(F)cc3)C2=O)ccc1F,344.12161,[M-H]-,30.0,test,Cc1cc(N2CCC(NC(=O)Nc3ccc(F)cc3)C2=O)ccc1F +528543,Cc1cc(N2CCC(NC(=O)Nc3ccc(F)cc3)C2=O)ccc1F,344.12161,[M-H]-,20.0,test,Cc1cc(N2CCC(NC(=O)Nc3ccc(F)cc3)C2=O)ccc1F +528544,Cc1cc(N2CCC(NC(=O)Nc3ccc(F)cc3)C2=O)ccc1F,344.12161,[M-H]-,30.0,test,Cc1cc(N2CCC(NC(=O)Nc3ccc(F)cc3)C2=O)ccc1F +528545,Cc1cc(N2CCC(NC(=O)Nc3ccc(F)cc3)C2=O)ccc1F,344.12161,[M-H]-,20.0,test,Cc1cc(N2CCC(NC(=O)Nc3ccc(F)cc3)C2=O)ccc1F +528546,Cc1cc(N2CCC(NC(=O)Nc3ccc(F)cc3)C2=O)ccc1F,344.12161,[M-H]-,60.0,test,Cc1cc(N2CCC(NC(=O)Nc3ccc(F)cc3)C2=O)ccc1F +528547,Cc1cc(N2CCC(NC(=O)Nc3ccc(F)cc3)C2=O)ccc1F,380.09828,[M+Cl]-,20.0,test,Cc1cc(N2CCC(NC(=O)Nc3ccc(F)cc3)C2=O)ccc1F +528548,Cc1cc(N2CCC(NC(=O)Nc3ccc(F)cc3)C2=O)ccc1F,380.09828,[M+Cl]-,15.0,test,Cc1cc(N2CCC(NC(=O)Nc3ccc(F)cc3)C2=O)ccc1F +528549,Cc1cc(N2CCC(NC(=O)Nc3ccc(F)cc3)C2=O)ccc1F,390.12709,[M+FA]-,20.0,test,Cc1cc(N2CCC(NC(=O)Nc3ccc(F)cc3)C2=O)ccc1F +528550,Cc1cc(N2CCC(NC(=O)Nc3ccc(F)cc3)C2=O)ccc1F,390.12709,[M+FA]-,20.0,test,Cc1cc(N2CCC(NC(=O)Nc3ccc(F)cc3)C2=O)ccc1F +528551,Cc1cc(N2CCC(NC(=O)Nc3ccc(F)cc3)C2=O)ccc1F,390.12709,[M+FA]-,60.0,test,Cc1cc(N2CCC(NC(=O)Nc3ccc(F)cc3)C2=O)ccc1F +528552,Cc1cc(N2CCC(NC(=O)Nc3ccc(F)cc3)C2=O)ccc1F,390.12709,[M+FA]-,15.0,test,Cc1cc(N2CCC(NC(=O)Nc3ccc(F)cc3)C2=O)ccc1F +528553,Cc1cc(N2CCC(NC(=O)Nc3ccc(F)cc3)C2=O)ccc1F,390.12709,[M+FA]-,20.0,test,Cc1cc(N2CCC(NC(=O)Nc3ccc(F)cc3)C2=O)ccc1F +528554,Cc1cc(N2CCC(NC(=O)Nc3ccc(F)cc3)C2=O)ccc1F,390.12709,[M+FA]-,15.0,test,Cc1cc(N2CCC(NC(=O)Nc3ccc(F)cc3)C2=O)ccc1F +528555,Cc1cc(N2CCC(NC(=O)Nc3ccc(F)cc3)C2=O)ccc1F,390.12709,[M+FA]-,20.0,test,Cc1cc(N2CCC(NC(=O)Nc3ccc(F)cc3)C2=O)ccc1F +528556,Cc1cc(N2CCC(NC(=O)Nc3ccc(F)cc3)C2=O)ccc1F,390.12709,[M+FA]-,60.0,test,Cc1cc(N2CCC(NC(=O)Nc3ccc(F)cc3)C2=O)ccc1F +528557,CCn1cc(NC(=O)Nc2ccc(OC(F)F)cc2)c2ccccc21,344.12161,[M-H]-,20.0,test,CCn1cc(NC(=O)Nc2ccc(OC(F)F)cc2)c2ccccc21 +528558,CCn1cc(NC(=O)Nc2ccc(OC(F)F)cc2)c2ccccc21,344.12161,[M-H]-,20.0,test,CCn1cc(NC(=O)Nc2ccc(OC(F)F)cc2)c2ccccc21 +528559,CCn1cc(NC(=O)Nc2ccc(OC(F)F)cc2)c2ccccc21,344.12161,[M-H]-,60.0,test,CCn1cc(NC(=O)Nc2ccc(OC(F)F)cc2)c2ccccc21 +528560,CCn1cc(NC(=O)Nc2ccc(OC(F)F)cc2)c2ccccc21,344.12161,[M-H]-,15.0,test,CCn1cc(NC(=O)Nc2ccc(OC(F)F)cc2)c2ccccc21 +528561,CCn1cc(NC(=O)Nc2ccc(OC(F)F)cc2)c2ccccc21,344.12161,[M-H]-,20.0,test,CCn1cc(NC(=O)Nc2ccc(OC(F)F)cc2)c2ccccc21 +528562,CCn1cc(NC(=O)Nc2ccc(OC(F)F)cc2)c2ccccc21,344.12161,[M-H]-,20.0,test,CCn1cc(NC(=O)Nc2ccc(OC(F)F)cc2)c2ccccc21 +528563,CCn1cc(NC(=O)Nc2ccc(OC(F)F)cc2)c2ccccc21,344.12161,[M-H]-,15.0,test,CCn1cc(NC(=O)Nc2ccc(OC(F)F)cc2)c2ccccc21 +528564,CCn1cc(NC(=O)Nc2ccc(OC(F)F)cc2)c2ccccc21,344.12161,[M-H]-,60.0,test,CCn1cc(NC(=O)Nc2ccc(OC(F)F)cc2)c2ccccc21 +528565,CCn1cc(NC(=O)Nc2ccc(OC(F)F)cc2)c2ccccc21,380.09828,[M+Cl]-,20.0,test,CCn1cc(NC(=O)Nc2ccc(OC(F)F)cc2)c2ccccc21 +528566,CCn1cc(NC(=O)Nc2ccc(OC(F)F)cc2)c2ccccc21,380.09828,[M+Cl]-,20.0,test,CCn1cc(NC(=O)Nc2ccc(OC(F)F)cc2)c2ccccc21 +528567,CCn1cc(NC(=O)Nc2ccc(OC(F)F)cc2)c2ccccc21,380.09828,[M+Cl]-,60.0,test,CCn1cc(NC(=O)Nc2ccc(OC(F)F)cc2)c2ccccc21 +528568,CCn1cc(NC(=O)Nc2ccc(OC(F)F)cc2)c2ccccc21,380.09828,[M+Cl]-,15.0,test,CCn1cc(NC(=O)Nc2ccc(OC(F)F)cc2)c2ccccc21 +528569,CCn1cc(NC(=O)Nc2ccc(OC(F)F)cc2)c2ccccc21,380.09828,[M+Cl]-,20.0,test,CCn1cc(NC(=O)Nc2ccc(OC(F)F)cc2)c2ccccc21 +528570,CCn1cc(NC(=O)Nc2ccc(OC(F)F)cc2)c2ccccc21,380.09828,[M+Cl]-,15.0,test,CCn1cc(NC(=O)Nc2ccc(OC(F)F)cc2)c2ccccc21 +528571,CCn1cc(NC(=O)Nc2ccc(OC(F)F)cc2)c2ccccc21,380.09828,[M+Cl]-,20.0,test,CCn1cc(NC(=O)Nc2ccc(OC(F)F)cc2)c2ccccc21 +528572,CCn1cc(NC(=O)Nc2ccc(OC(F)F)cc2)c2ccccc21,380.09828,[M+Cl]-,60.0,test,CCn1cc(NC(=O)Nc2ccc(OC(F)F)cc2)c2ccccc21 +528573,CCn1cc(NC(=O)Nc2ccc(OC(F)F)cc2)c2ccccc21,390.12709,[M+FA]-,20.0,test,CCn1cc(NC(=O)Nc2ccc(OC(F)F)cc2)c2ccccc21 +528574,CCn1cc(NC(=O)Nc2ccc(OC(F)F)cc2)c2ccccc21,390.12709,[M+FA]-,20.0,test,CCn1cc(NC(=O)Nc2ccc(OC(F)F)cc2)c2ccccc21 +528575,CCn1cc(NC(=O)Nc2ccc(OC(F)F)cc2)c2ccccc21,390.12709,[M+FA]-,60.0,test,CCn1cc(NC(=O)Nc2ccc(OC(F)F)cc2)c2ccccc21 +528576,CCn1cc(NC(=O)Nc2ccc(OC(F)F)cc2)c2ccccc21,390.12709,[M+FA]-,15.0,test,CCn1cc(NC(=O)Nc2ccc(OC(F)F)cc2)c2ccccc21 +528577,CCn1cc(NC(=O)Nc2ccc(OC(F)F)cc2)c2ccccc21,390.12709,[M+FA]-,20.0,test,CCn1cc(NC(=O)Nc2ccc(OC(F)F)cc2)c2ccccc21 +528578,CCn1cc(NC(=O)Nc2ccc(OC(F)F)cc2)c2ccccc21,390.12709,[M+FA]-,20.0,test,CCn1cc(NC(=O)Nc2ccc(OC(F)F)cc2)c2ccccc21 +528579,CCn1cc(NC(=O)Nc2ccc(OC(F)F)cc2)c2ccccc21,390.12709,[M+FA]-,60.0,test,CCn1cc(NC(=O)Nc2ccc(OC(F)F)cc2)c2ccccc21 +528580,CCn1cc(NC(=O)Nc2ccc(OC(F)F)cc2)c2ccccc21,390.12709,[M+FA]-,15.0,test,CCn1cc(NC(=O)Nc2ccc(OC(F)F)cc2)c2ccccc21 +528581,Cc1nn(CCNC(=O)c2c(F)cccc2F)c(C)c1-c1ccco1,346.13616,[M+H]+,20.0,test,Cc1nn(CCNC(=O)c2c(F)cccc2F)c(C)c1-c1ccco1 +528582,Cc1nn(CCNC(=O)c2c(F)cccc2F)c(C)c1-c1ccco1,346.13616,[M+H]+,20.0,test,Cc1nn(CCNC(=O)c2c(F)cccc2F)c(C)c1-c1ccco1 +528583,Cc1nn(CCNC(=O)c2c(F)cccc2F)c(C)c1-c1ccco1,346.13616,[M+H]+,60.0,test,Cc1nn(CCNC(=O)c2c(F)cccc2F)c(C)c1-c1ccco1 +528584,Cc1nn(CCNC(=O)c2c(F)cccc2F)c(C)c1-c1ccco1,346.13616,[M+H]+,30.0,test,Cc1nn(CCNC(=O)c2c(F)cccc2F)c(C)c1-c1ccco1 +528585,Cc1nn(CCNC(=O)c2c(F)cccc2F)c(C)c1-c1ccco1,346.13616,[M+H]+,20.0,test,Cc1nn(CCNC(=O)c2c(F)cccc2F)c(C)c1-c1ccco1 +528586,Cc1nn(CCNC(=O)c2c(F)cccc2F)c(C)c1-c1ccco1,346.13616,[M+H]+,60.0,test,Cc1nn(CCNC(=O)c2c(F)cccc2F)c(C)c1-c1ccco1 +528587,Cc1nn(CCNC(=O)c2c(F)cccc2F)c(C)c1-c1ccco1,346.13616,[M+H]+,30.0,test,Cc1nn(CCNC(=O)c2c(F)cccc2F)c(C)c1-c1ccco1 +528588,Cc1nn(CCNC(=O)c2c(F)cccc2F)c(C)c1-c1ccco1,346.13616,[M+H]+,20.0,test,Cc1nn(CCNC(=O)c2c(F)cccc2F)c(C)c1-c1ccco1 +528589,CCn1cc(NC(=O)Nc2ccc(OC(F)F)cc2)c2ccccc21,345.12833,[M]+,20.0,test,CCn1cc(NC(=O)Nc2ccc(OC(F)F)cc2)c2ccccc21 +528590,CCn1cc(NC(=O)Nc2ccc(OC(F)F)cc2)c2ccccc21,345.12833,[M]+,20.0,test,CCn1cc(NC(=O)Nc2ccc(OC(F)F)cc2)c2ccccc21 +528591,CCn1cc(NC(=O)Nc2ccc(OC(F)F)cc2)c2ccccc21,345.12833,[M]+,60.0,test,CCn1cc(NC(=O)Nc2ccc(OC(F)F)cc2)c2ccccc21 +528592,CCn1cc(NC(=O)Nc2ccc(OC(F)F)cc2)c2ccccc21,345.12833,[M]+,30.0,test,CCn1cc(NC(=O)Nc2ccc(OC(F)F)cc2)c2ccccc21 +528593,CCn1cc(NC(=O)Nc2ccc(OC(F)F)cc2)c2ccccc21,345.12833,[M]+,20.0,test,CCn1cc(NC(=O)Nc2ccc(OC(F)F)cc2)c2ccccc21 +528594,CCn1cc(NC(=O)Nc2ccc(OC(F)F)cc2)c2ccccc21,346.13616,[M+H]+,20.0,test,CCn1cc(NC(=O)Nc2ccc(OC(F)F)cc2)c2ccccc21 +528595,CCn1cc(NC(=O)Nc2ccc(OC(F)F)cc2)c2ccccc21,346.13616,[M+H]+,20.0,test,CCn1cc(NC(=O)Nc2ccc(OC(F)F)cc2)c2ccccc21 +528596,CCn1cc(NC(=O)Nc2ccc(OC(F)F)cc2)c2ccccc21,346.13616,[M+H]+,60.0,test,CCn1cc(NC(=O)Nc2ccc(OC(F)F)cc2)c2ccccc21 +528597,CCn1cc(NC(=O)Nc2ccc(OC(F)F)cc2)c2ccccc21,346.13616,[M+H]+,30.0,test,CCn1cc(NC(=O)Nc2ccc(OC(F)F)cc2)c2ccccc21 +528598,CCn1cc(NC(=O)Nc2ccc(OC(F)F)cc2)c2ccccc21,346.13616,[M+H]+,20.0,test,CCn1cc(NC(=O)Nc2ccc(OC(F)F)cc2)c2ccccc21 +528599,CCn1cc(NC(=O)Nc2ccc(OC(F)F)cc2)c2ccccc21,346.13616,[M+H]+,60.0,test,CCn1cc(NC(=O)Nc2ccc(OC(F)F)cc2)c2ccccc21 +528600,CCn1cc(NC(=O)Nc2ccc(OC(F)F)cc2)c2ccccc21,346.13616,[M+H]+,30.0,test,CCn1cc(NC(=O)Nc2ccc(OC(F)F)cc2)c2ccccc21 +528601,CCn1cc(NC(=O)Nc2ccc(OC(F)F)cc2)c2ccccc21,346.13616,[M+H]+,20.0,test,CCn1cc(NC(=O)Nc2ccc(OC(F)F)cc2)c2ccccc21 +528602,Cc1cc(N2CCC(NC(=O)Nc3ccc(F)cc3)C2=O)ccc1F,346.13616,[M+H]+,20.0,test,Cc1cc(N2CCC(NC(=O)Nc3ccc(F)cc3)C2=O)ccc1F +528603,Cc1cc(N2CCC(NC(=O)Nc3ccc(F)cc3)C2=O)ccc1F,346.13616,[M+H]+,20.0,test,Cc1cc(N2CCC(NC(=O)Nc3ccc(F)cc3)C2=O)ccc1F +528604,Cc1cc(N2CCC(NC(=O)Nc3ccc(F)cc3)C2=O)ccc1F,346.13616,[M+H]+,60.0,test,Cc1cc(N2CCC(NC(=O)Nc3ccc(F)cc3)C2=O)ccc1F +528605,Cc1cc(N2CCC(NC(=O)Nc3ccc(F)cc3)C2=O)ccc1F,346.13616,[M+H]+,15.0,test,Cc1cc(N2CCC(NC(=O)Nc3ccc(F)cc3)C2=O)ccc1F +528606,Cc1cc(N2CCC(NC(=O)Nc3ccc(F)cc3)C2=O)ccc1F,346.13616,[M+H]+,20.0,test,Cc1cc(N2CCC(NC(=O)Nc3ccc(F)cc3)C2=O)ccc1F +528607,Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)OC(C)C)c3n2)cc1,346.13616,[M+H]+,20.0,test,Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)OC(C)C)c3n2)cc1 +528608,Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)OC(C)C)c3n2)cc1,346.13616,[M+H]+,20.0,test,Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)OC(C)C)c3n2)cc1 +528609,Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)OC(C)C)c3n2)cc1,346.13616,[M+H]+,60.0,test,Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)OC(C)C)c3n2)cc1 +528610,Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)OC(C)C)c3n2)cc1,346.13616,[M+H]+,15.0,test,Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)OC(C)C)c3n2)cc1 +528611,Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)OC(C)C)c3n2)cc1,346.13616,[M+H]+,20.0,test,Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)OC(C)C)c3n2)cc1 +528612,Fc1cccc(F)c1-c1nnc(N2CCC(c3ncc[nH]3)CC2)cc1,340.13793,[M-H]-,20.0,test,Fc1cccc(F)c1-c1ccc(N2CCC(c3ncc[nH]3)CC2)nn1 +528613,Fc1cccc(F)c1-c1nnc(N2CCC(c3ncc[nH]3)CC2)cc1,340.13793,[M-H]-,20.0,test,Fc1cccc(F)c1-c1ccc(N2CCC(c3ncc[nH]3)CC2)nn1 +528614,Fc1cccc(F)c1-c1nnc(N2CCC(c3ncc[nH]3)CC2)cc1,340.13793,[M-H]-,60.0,test,Fc1cccc(F)c1-c1ccc(N2CCC(c3ncc[nH]3)CC2)nn1 +528615,Fc1cccc(F)c1-c1nnc(N2CCC(c3ncc[nH]3)CC2)cc1,340.13793,[M-H]-,20.0,test,Fc1cccc(F)c1-c1ccc(N2CCC(c3ncc[nH]3)CC2)nn1 +528616,Fc1cccc(F)c1-c1nnc(N2CCC(c3ncc[nH]3)CC2)cc1,340.13793,[M-H]-,45.0,test,Fc1cccc(F)c1-c1ccc(N2CCC(c3ncc[nH]3)CC2)nn1 +528617,Fc1cccc(F)c1-c1nnc(N2CCC(c3ncc[nH]3)CC2)cc1,342.15248,[M+H]+,20.0,test,Fc1cccc(F)c1-c1ccc(N2CCC(c3ncc[nH]3)CC2)nn1 +528618,Fc1cccc(F)c1-c1nnc(N2CCC(c3ncc[nH]3)CC2)cc1,342.15248,[M+H]+,20.0,test,Fc1cccc(F)c1-c1ccc(N2CCC(c3ncc[nH]3)CC2)nn1 +528619,Fc1cccc(F)c1-c1nnc(N2CCC(c3ncc[nH]3)CC2)cc1,342.15248,[M+H]+,60.0,test,Fc1cccc(F)c1-c1ccc(N2CCC(c3ncc[nH]3)CC2)nn1 +528620,Fc1cccc(F)c1-c1nnc(N2CCC(c3ncc[nH]3)CC2)cc1,342.15248,[M+H]+,20.0,test,Fc1cccc(F)c1-c1ccc(N2CCC(c3ncc[nH]3)CC2)nn1 +528621,Fc1cccc(F)c1-c1nnc(N2CCC(c3ncc[nH]3)CC2)cc1,342.15248,[M+H]+,45.0,test,Fc1cccc(F)c1-c1ccc(N2CCC(c3ncc[nH]3)CC2)nn1 +528622,O=C(Nc1ccc(N2CCCCS2(=O)=O)cc1)c1ccccc1C(F)(F)F,397.08392,[M-H]-,20.0,test,O=C(Nc1ccc(N2CCCCS2(=O)=O)cc1)c1ccccc1C(F)(F)F +528623,O=C(Nc1ccc(N2CCCCS2(=O)=O)cc1)c1ccccc1C(F)(F)F,397.08392,[M-H]-,20.0,test,O=C(Nc1ccc(N2CCCCS2(=O)=O)cc1)c1ccccc1C(F)(F)F +528624,O=C(Nc1ccc(N2CCCCS2(=O)=O)cc1)c1ccccc1C(F)(F)F,397.08392,[M-H]-,60.0,test,O=C(Nc1ccc(N2CCCCS2(=O)=O)cc1)c1ccccc1C(F)(F)F +528625,O=C(Nc1ccc(N2CCCCS2(=O)=O)cc1)c1ccccc1C(F)(F)F,397.08392,[M-H]-,30.0,test,O=C(Nc1ccc(N2CCCCS2(=O)=O)cc1)c1ccccc1C(F)(F)F +528626,O=C(Nc1ccc(N2CCCCS2(=O)=O)cc1)c1ccccc1C(F)(F)F,397.08392,[M-H]-,20.0,test,O=C(Nc1ccc(N2CCCCS2(=O)=O)cc1)c1ccccc1C(F)(F)F +528627,O=C(Nc1ccc(N2CCCCS2(=O)=O)cc1)c1ccccc1C(F)(F)F,397.08392,[M-H]-,60.0,test,O=C(Nc1ccc(N2CCCCS2(=O)=O)cc1)c1ccccc1C(F)(F)F +528628,O=C(Nc1ccc(N2CCCCS2(=O)=O)cc1)c1ccccc1C(F)(F)F,397.08392,[M-H]-,30.0,test,O=C(Nc1ccc(N2CCCCS2(=O)=O)cc1)c1ccccc1C(F)(F)F +528629,O=C(Nc1ccc(N2CCCCS2(=O)=O)cc1)c1ccccc1C(F)(F)F,397.08392,[M-H]-,20.0,test,O=C(Nc1ccc(N2CCCCS2(=O)=O)cc1)c1ccccc1C(F)(F)F +528630,O=C(Nc1ccc(N2CCCCS2(=O)=O)cc1)c1ccccc1C(F)(F)F,433.0606,[M+Cl]-,20.0,test,O=C(Nc1ccc(N2CCCCS2(=O)=O)cc1)c1ccccc1C(F)(F)F +528631,O=C(Nc1ccc(N2CCCCS2(=O)=O)cc1)c1ccccc1C(F)(F)F,433.0606,[M+Cl]-,20.0,test,O=C(Nc1ccc(N2CCCCS2(=O)=O)cc1)c1ccccc1C(F)(F)F +528632,O=C(Nc1ccc(N2CCCCS2(=O)=O)cc1)c1ccccc1C(F)(F)F,433.0606,[M+Cl]-,60.0,test,O=C(Nc1ccc(N2CCCCS2(=O)=O)cc1)c1ccccc1C(F)(F)F +528633,O=C(Nc1ccc(N2CCCCS2(=O)=O)cc1)c1ccccc1C(F)(F)F,443.0894,[M+FA]-,20.0,test,O=C(Nc1ccc(N2CCCCS2(=O)=O)cc1)c1ccccc1C(F)(F)F +528634,O=C(Nc1ccc(N2CCCCS2(=O)=O)cc1)c1ccccc1C(F)(F)F,443.0894,[M+FA]-,20.0,test,O=C(Nc1ccc(N2CCCCS2(=O)=O)cc1)c1ccccc1C(F)(F)F +528635,O=C(Nc1ccc(N2CCCCS2(=O)=O)cc1)c1ccccc1C(F)(F)F,443.0894,[M+FA]-,60.0,test,O=C(Nc1ccc(N2CCCCS2(=O)=O)cc1)c1ccccc1C(F)(F)F +528636,O=C(Nc1ccc(N2CCCCS2(=O)=O)cc1)c1ccccc1C(F)(F)F,443.0894,[M+FA]-,15.0,test,O=C(Nc1ccc(N2CCCCS2(=O)=O)cc1)c1ccccc1C(F)(F)F +528637,O=C(Nc1ccc(N2CCCCS2(=O)=O)cc1)c1ccccc1C(F)(F)F,443.0894,[M+FA]-,20.0,test,O=C(Nc1ccc(N2CCCCS2(=O)=O)cc1)c1ccccc1C(F)(F)F +528638,O=C(Nc1ccc(N2CCCCS2(=O)=O)cc1)c1ccccc1C(F)(F)F,399.09847,[M+H]+,20.0,test,O=C(Nc1ccc(N2CCCCS2(=O)=O)cc1)c1ccccc1C(F)(F)F +528639,O=C(Nc1ccc(N2CCCCS2(=O)=O)cc1)c1ccccc1C(F)(F)F,399.09847,[M+H]+,20.0,test,O=C(Nc1ccc(N2CCCCS2(=O)=O)cc1)c1ccccc1C(F)(F)F +528640,O=C(Nc1ccc(N2CCCCS2(=O)=O)cc1)c1ccccc1C(F)(F)F,399.09847,[M+H]+,60.0,test,O=C(Nc1ccc(N2CCCCS2(=O)=O)cc1)c1ccccc1C(F)(F)F +528641,O=C(Nc1ccc(N2CCCCS2(=O)=O)cc1)c1ccccc1C(F)(F)F,399.09847,[M+H]+,30.0,test,O=C(Nc1ccc(N2CCCCS2(=O)=O)cc1)c1ccccc1C(F)(F)F +528642,O=C(Nc1ccc(N2CCCCS2(=O)=O)cc1)c1ccccc1C(F)(F)F,399.09847,[M+H]+,20.0,test,O=C(Nc1ccc(N2CCCCS2(=O)=O)cc1)c1ccccc1C(F)(F)F +528643,Cc1c(CCNC(=O)c2cn(C)nc2C(F)(F)F)nc(-c2ccccc2)o1,423.12856,[M+FA]-,20.0,test,Cc1oc(-c2ccccc2)nc1CCNC(=O)c1cn(C)nc1C(F)(F)F +528644,Cc1c(CCNC(=O)c2cn(C)nc2C(F)(F)F)nc(-c2ccccc2)o1,423.12856,[M+FA]-,20.0,test,Cc1oc(-c2ccccc2)nc1CCNC(=O)c1cn(C)nc1C(F)(F)F +528645,Cc1c(CCNC(=O)c2cn(C)nc2C(F)(F)F)nc(-c2ccccc2)o1,423.12856,[M+FA]-,60.0,test,Cc1oc(-c2ccccc2)nc1CCNC(=O)c1cn(C)nc1C(F)(F)F +528646,Cc1c(CCNC(=O)c2cn(C)nc2C(F)(F)F)nc(-c2ccccc2)o1,423.12856,[M+FA]-,15.0,test,Cc1oc(-c2ccccc2)nc1CCNC(=O)c1cn(C)nc1C(F)(F)F +528647,Cc1c(CCNC(=O)c2cn(C)nc2C(F)(F)F)nc(-c2ccccc2)o1,423.12856,[M+FA]-,20.0,test,Cc1oc(-c2ccccc2)nc1CCNC(=O)c1cn(C)nc1C(F)(F)F +528648,Cc1c(CCNC(=O)c2cn(C)nc2C(F)(F)F)nc(-c2ccccc2)o1,379.13764,[M+H]+,20.0,test,Cc1oc(-c2ccccc2)nc1CCNC(=O)c1cn(C)nc1C(F)(F)F +528649,Cc1c(CCNC(=O)c2cn(C)nc2C(F)(F)F)nc(-c2ccccc2)o1,379.13764,[M+H]+,20.0,test,Cc1oc(-c2ccccc2)nc1CCNC(=O)c1cn(C)nc1C(F)(F)F +528650,Cc1c(CCNC(=O)c2cn(C)nc2C(F)(F)F)nc(-c2ccccc2)o1,379.13764,[M+H]+,60.0,test,Cc1oc(-c2ccccc2)nc1CCNC(=O)c1cn(C)nc1C(F)(F)F +528651,Cc1c(CCNC(=O)c2cn(C)nc2C(F)(F)F)nc(-c2ccccc2)o1,379.13764,[M+H]+,30.0,test,Cc1oc(-c2ccccc2)nc1CCNC(=O)c1cn(C)nc1C(F)(F)F +528652,Cc1c(CCNC(=O)c2cn(C)nc2C(F)(F)F)nc(-c2ccccc2)o1,379.13764,[M+H]+,20.0,test,Cc1oc(-c2ccccc2)nc1CCNC(=O)c1cn(C)nc1C(F)(F)F +528653,Cc1c(CCNC(=O)c2cn(C)nc2C(F)(F)F)nc(-c2ccccc2)o1,379.13764,[M+H]+,60.0,test,Cc1oc(-c2ccccc2)nc1CCNC(=O)c1cn(C)nc1C(F)(F)F +528654,Cc1c(CCNC(=O)c2cn(C)nc2C(F)(F)F)nc(-c2ccccc2)o1,379.13764,[M+H]+,30.0,test,Cc1oc(-c2ccccc2)nc1CCNC(=O)c1cn(C)nc1C(F)(F)F +528655,Cc1c(CCNC(=O)c2cn(C)nc2C(F)(F)F)nc(-c2ccccc2)o1,379.13764,[M+H]+,20.0,test,Cc1oc(-c2ccccc2)nc1CCNC(=O)c1cn(C)nc1C(F)(F)F +528656,CCN1CCN(c2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cn2)C1=O,377.12308,[M-H]-,20.0,test,CCN1CCN(c2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cn2)C1=O +528657,CCN1CCN(c2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cn2)C1=O,377.12308,[M-H]-,20.0,test,CCN1CCN(c2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cn2)C1=O +528658,CCN1CCN(c2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cn2)C1=O,377.12308,[M-H]-,60.0,test,CCN1CCN(c2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cn2)C1=O +528659,CCN1CCN(c2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cn2)C1=O,377.12308,[M-H]-,20.0,test,CCN1CCN(c2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cn2)C1=O +528660,CCN1CCN(c2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cn2)C1=O,377.12308,[M-H]-,60.0,test,CCN1CCN(c2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cn2)C1=O +528661,CCN1CCN(c2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cn2)C1=O,377.12308,[M-H]-,20.0,test,CCN1CCN(c2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cn2)C1=O +528662,CCN1CCN(c2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cn2)C1=O,413.09976,[M+Cl]-,15.0,test,CCN1CCN(c2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cn2)C1=O +528663,CCN1CCN(c2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cn2)C1=O,413.09976,[M+Cl]-,15.0,test,CCN1CCN(c2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cn2)C1=O +528664,CCN1CCN(c2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cn2)C1=O,379.13764,[M+H]+,20.0,test,CCN1CCN(c2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cn2)C1=O +528665,CCN1CCN(c2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cn2)C1=O,379.13764,[M+H]+,20.0,test,CCN1CCN(c2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cn2)C1=O +528666,CCN1CCN(c2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cn2)C1=O,379.13764,[M+H]+,60.0,test,CCN1CCN(c2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cn2)C1=O +528667,CCN1CCN(c2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cn2)C1=O,379.13764,[M+H]+,20.0,test,CCN1CCN(c2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cn2)C1=O +528668,CCN1CCN(c2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cn2)C1=O,379.13764,[M+H]+,20.0,test,CCN1CCN(c2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cn2)C1=O +528669,CCN1CCN(c2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cn2)C1=O,379.13764,[M+H]+,60.0,test,CCN1CCN(c2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cn2)C1=O +528670,C#CCOc1c(OCC)cc(CNc2ccc(F)cc2)cc1I,470.02701,[M+FA]-,20.0,test,C#CCOc1c(I)cc(CNc2ccc(F)cc2)cc1OCC +528671,C#CCOc1c(OCC)cc(CNc2ccc(F)cc2)cc1I,470.02701,[M+FA]-,20.0,test,C#CCOc1c(I)cc(CNc2ccc(F)cc2)cc1OCC +528672,C#CCOc1c(OCC)cc(CNc2ccc(F)cc2)cc1I,470.02701,[M+FA]-,60.0,test,C#CCOc1c(I)cc(CNc2ccc(F)cc2)cc1OCC +528673,C#CCOc1c(OCC)cc(CNc2ccc(F)cc2)cc1I,470.02701,[M+FA]-,30.0,test,C#CCOc1c(I)cc(CNc2ccc(F)cc2)cc1OCC +528674,C#CCOc1c(OCC)cc(CNc2ccc(F)cc2)cc1I,470.02701,[M+FA]-,20.0,test,C#CCOc1c(I)cc(CNc2ccc(F)cc2)cc1OCC +528675,C#CCOc1c(OCC)cc(CNc2ccc(F)cc2)cc1I,426.03608,[M+H]+,30.0,test,C#CCOc1c(I)cc(CNc2ccc(F)cc2)cc1OCC +528676,C#CCOc1c(OCC)cc(CNc2ccc(F)cc2)cc1I,426.03608,[M+H]+,30.0,test,C#CCOc1c(I)cc(CNc2ccc(F)cc2)cc1OCC +528677,C#CCOc1c(OCC)cc(CNc2ccc(F)cc2)cc1I,426.03608,[M+H]+,20.0,test,C#CCOc1c(I)cc(CNc2ccc(F)cc2)cc1OCC +528678,C#CCOc1c(OCC)cc(CNc2ccc(F)cc2)cc1I,426.03608,[M+H]+,60.0,test,C#CCOc1c(I)cc(CNc2ccc(F)cc2)cc1OCC +528679,C#CCOc1c(OCC)cc(CNc2ccc(F)cc2)cc1I,426.03608,[M+H]+,30.0,test,C#CCOc1c(I)cc(CNc2ccc(F)cc2)cc1OCC +528680,CCc1c(C)scc1C(=O)N/N=C/c1c(-c2ccc(F)cc2)[nH]nc1,355.10343,[M-H]-,20.0,test,CCc1c(C(=O)N/N=C/c2cn[nH]c2-c2ccc(F)cc2)csc1C +528681,CCc1c(C)scc1C(=O)N/N=C/c1c(-c2ccc(F)cc2)[nH]nc1,355.10343,[M-H]-,20.0,test,CCc1c(C(=O)N/N=C/c2cn[nH]c2-c2ccc(F)cc2)csc1C +528682,CCc1c(C)scc1C(=O)N/N=C/c1c(-c2ccc(F)cc2)[nH]nc1,355.10343,[M-H]-,60.0,test,CCc1c(C(=O)N/N=C/c2cn[nH]c2-c2ccc(F)cc2)csc1C +528683,CCc1c(C)scc1C(=O)N/N=C/c1c(-c2ccc(F)cc2)[nH]nc1,355.10343,[M-H]-,30.0,test,CCc1c(C(=O)N/N=C/c2cn[nH]c2-c2ccc(F)cc2)csc1C +528684,CCc1c(C)scc1C(=O)N/N=C/c1c(-c2ccc(F)cc2)[nH]nc1,355.10343,[M-H]-,20.0,test,CCc1c(C(=O)N/N=C/c2cn[nH]c2-c2ccc(F)cc2)csc1C +528685,CCc1c(C)scc1C(=O)N/N=C/c1c(-c2ccc(F)cc2)[nH]nc1,355.10343,[M-H]-,60.0,test,CCc1c(C(=O)N/N=C/c2cn[nH]c2-c2ccc(F)cc2)csc1C +528686,CCc1c(C)scc1C(=O)N/N=C/c1c(-c2ccc(F)cc2)[nH]nc1,355.10343,[M-H]-,30.0,test,CCc1c(C(=O)N/N=C/c2cn[nH]c2-c2ccc(F)cc2)csc1C +528687,CCc1c(C)scc1C(=O)N/N=C/c1c(-c2ccc(F)cc2)[nH]nc1,355.10343,[M-H]-,20.0,test,CCc1c(C(=O)N/N=C/c2cn[nH]c2-c2ccc(F)cc2)csc1C +528688,CCc1c(C)scc1C(=O)N/N=C/c1c(-c2ccc(F)cc2)[nH]nc1,357.11799,[M+H]+,20.0,test,CCc1c(C(=O)N/N=C/c2cn[nH]c2-c2ccc(F)cc2)csc1C +528689,CCc1c(C)scc1C(=O)N/N=C/c1c(-c2ccc(F)cc2)[nH]nc1,357.11799,[M+H]+,20.0,test,CCc1c(C(=O)N/N=C/c2cn[nH]c2-c2ccc(F)cc2)csc1C +528690,CCc1c(C)scc1C(=O)N/N=C/c1c(-c2ccc(F)cc2)[nH]nc1,357.11799,[M+H]+,60.0,test,CCc1c(C(=O)N/N=C/c2cn[nH]c2-c2ccc(F)cc2)csc1C +528691,CCc1c(C)scc1C(=O)N/N=C/c1c(-c2ccc(F)cc2)[nH]nc1,357.11799,[M+H]+,30.0,test,CCc1c(C(=O)N/N=C/c2cn[nH]c2-c2ccc(F)cc2)csc1C +528692,CCc1c(C)scc1C(=O)N/N=C/c1c(-c2ccc(F)cc2)[nH]nc1,357.11799,[M+H]+,20.0,test,CCc1c(C(=O)N/N=C/c2cn[nH]c2-c2ccc(F)cc2)csc1C +528693,CCc1c(C)scc1C(=O)N/N=C/c1c(-c2ccc(F)cc2)[nH]nc1,357.11799,[M+H]+,60.0,test,CCc1c(C(=O)N/N=C/c2cn[nH]c2-c2ccc(F)cc2)csc1C +528694,CCc1c(C)scc1C(=O)N/N=C/c1c(-c2ccc(F)cc2)[nH]nc1,357.11799,[M+H]+,30.0,test,CCc1c(C(=O)N/N=C/c2cn[nH]c2-c2ccc(F)cc2)csc1C +528695,CCc1c(C)scc1C(=O)N/N=C/c1c(-c2ccc(F)cc2)[nH]nc1,357.11799,[M+H]+,20.0,test,CCc1c(C(=O)N/N=C/c2cn[nH]c2-c2ccc(F)cc2)csc1C +528696,Cc1cc(F)cnc1C(=O)N1CCN(c2nsc3ccccc23)CC1,357.11799,[M+H]+,20.0,test,Cc1cc(F)cnc1C(=O)N1CCN(c2nsc3ccccc23)CC1 +528697,Cc1cc(F)cnc1C(=O)N1CCN(c2nsc3ccccc23)CC1,357.11799,[M+H]+,20.0,test,Cc1cc(F)cnc1C(=O)N1CCN(c2nsc3ccccc23)CC1 +528698,Cc1cc(F)cnc1C(=O)N1CCN(c2nsc3ccccc23)CC1,357.11799,[M+H]+,45.0,test,Cc1cc(F)cnc1C(=O)N1CCN(c2nsc3ccccc23)CC1 +528699,Cc1cc(F)cnc1C(=O)N1CCN(c2nsc3ccccc23)CC1,357.11799,[M+H]+,60.0,test,Cc1cc(F)cnc1C(=O)N1CCN(c2nsc3ccccc23)CC1 +528700,Cc1cc(F)cnc1C(=O)N1CCN(c2nsc3ccccc23)CC1,357.11799,[M+H]+,20.0,test,Cc1cc(F)cnc1C(=O)N1CCN(c2nsc3ccccc23)CC1 +528701,Cc1cc(F)cnc1C(=O)N1CCN(c2nsc3ccccc23)CC1,357.11799,[M+H]+,60.0,test,Cc1cc(F)cnc1C(=O)N1CCN(c2nsc3ccccc23)CC1 +528702,Cc1cc(F)cnc1C(=O)N1CCN(c2nsc3ccccc23)CC1,357.11799,[M+H]+,45.0,test,Cc1cc(F)cnc1C(=O)N1CCN(c2nsc3ccccc23)CC1 +528703,Cc1cc(F)cnc1C(=O)N1CCN(c2nsc3ccccc23)CC1,357.11799,[M+H]+,20.0,test,Cc1cc(F)cnc1C(=O)N1CCN(c2nsc3ccccc23)CC1 +528704,CCN(CCc1cn(-c2cncc(C(=O)O)c2)nn1)C(=O)c1cc(F)cnc1,383.12734,[M-H]-,20.0,test,CCN(CCc1cn(-c2cncc(C(=O)O)c2)nn1)C(=O)c1cncc(F)c1 +528705,CCN(CCc1cn(-c2cncc(C(=O)O)c2)nn1)C(=O)c1cc(F)cnc1,383.12734,[M-H]-,20.0,test,CCN(CCc1cn(-c2cncc(C(=O)O)c2)nn1)C(=O)c1cncc(F)c1 +528706,CCN(CCc1cn(-c2cncc(C(=O)O)c2)nn1)C(=O)c1cc(F)cnc1,383.12734,[M-H]-,60.0,test,CCN(CCc1cn(-c2cncc(C(=O)O)c2)nn1)C(=O)c1cncc(F)c1 +528707,CCN(CCc1cn(-c2cncc(C(=O)O)c2)nn1)C(=O)c1cc(F)cnc1,383.12734,[M-H]-,30.0,test,CCN(CCc1cn(-c2cncc(C(=O)O)c2)nn1)C(=O)c1cncc(F)c1 +528708,CCN(CCc1cn(-c2cncc(C(=O)O)c2)nn1)C(=O)c1cc(F)cnc1,383.12734,[M-H]-,20.0,test,CCN(CCc1cn(-c2cncc(C(=O)O)c2)nn1)C(=O)c1cncc(F)c1 +528709,CCN(CCc1cn(-c2cncc(C(=O)O)c2)nn1)C(=O)c1cc(F)cnc1,383.12734,[M-H]-,60.0,test,CCN(CCc1cn(-c2cncc(C(=O)O)c2)nn1)C(=O)c1cncc(F)c1 +528710,CCN(CCc1cn(-c2cncc(C(=O)O)c2)nn1)C(=O)c1cc(F)cnc1,383.12734,[M-H]-,30.0,test,CCN(CCc1cn(-c2cncc(C(=O)O)c2)nn1)C(=O)c1cncc(F)c1 +528711,CCN(CCc1cn(-c2cncc(C(=O)O)c2)nn1)C(=O)c1cc(F)cnc1,383.12734,[M-H]-,20.0,test,CCN(CCc1cn(-c2cncc(C(=O)O)c2)nn1)C(=O)c1cncc(F)c1 +528712,CCN(CCc1cn(-c2cncc(C(=O)O)c2)nn1)C(=O)c1cc(F)cnc1,385.14189,[M+H]+,20.0,test,CCN(CCc1cn(-c2cncc(C(=O)O)c2)nn1)C(=O)c1cncc(F)c1 +528713,CCN(CCc1cn(-c2cncc(C(=O)O)c2)nn1)C(=O)c1cc(F)cnc1,385.14189,[M+H]+,20.0,test,CCN(CCc1cn(-c2cncc(C(=O)O)c2)nn1)C(=O)c1cncc(F)c1 +528714,CCN(CCc1cn(-c2cncc(C(=O)O)c2)nn1)C(=O)c1cc(F)cnc1,385.14189,[M+H]+,60.0,test,CCN(CCc1cn(-c2cncc(C(=O)O)c2)nn1)C(=O)c1cncc(F)c1 +528715,CCN(CCc1cn(-c2cncc(C(=O)O)c2)nn1)C(=O)c1cc(F)cnc1,385.14189,[M+H]+,30.0,test,CCN(CCc1cn(-c2cncc(C(=O)O)c2)nn1)C(=O)c1cncc(F)c1 +528716,CCN(CCc1cn(-c2cncc(C(=O)O)c2)nn1)C(=O)c1cc(F)cnc1,385.14189,[M+H]+,20.0,test,CCN(CCc1cn(-c2cncc(C(=O)O)c2)nn1)C(=O)c1cncc(F)c1 +528717,CCN(CCc1cn(-c2cncc(C(=O)O)c2)nn1)C(=O)c1cc(F)cnc1,385.14189,[M+H]+,60.0,test,CCN(CCc1cn(-c2cncc(C(=O)O)c2)nn1)C(=O)c1cncc(F)c1 +528718,CCN(CCc1cn(-c2cncc(C(=O)O)c2)nn1)C(=O)c1cc(F)cnc1,385.14189,[M+H]+,30.0,test,CCN(CCc1cn(-c2cncc(C(=O)O)c2)nn1)C(=O)c1cncc(F)c1 +528719,CCN(CCc1cn(-c2cncc(C(=O)O)c2)nn1)C(=O)c1cc(F)cnc1,385.14189,[M+H]+,20.0,test,CCN(CCc1cn(-c2cncc(C(=O)O)c2)nn1)C(=O)c1cncc(F)c1 +528720,COc1ccc(OC)c(C(=O)Cn2cccc(-c3nc(C)no3)c2=O)c1,356.1241,[M+H]+,20.0,test,COc1ccc(OC)c(C(=O)Cn2cccc(-c3nc(C)no3)c2=O)c1 +528721,COc1ccc(OC)c(C(=O)Cn2cccc(-c3nc(C)no3)c2=O)c1,356.1241,[M+H]+,20.0,test,COc1ccc(OC)c(C(=O)Cn2cccc(-c3nc(C)no3)c2=O)c1 +528722,COc1ccc(OC)c(C(=O)Cn2cccc(-c3nc(C)no3)c2=O)c1,356.1241,[M+H]+,60.0,test,COc1ccc(OC)c(C(=O)Cn2cccc(-c3nc(C)no3)c2=O)c1 +528723,COc1ccc(OC)c(C(=O)Cn2cccc(-c3nc(C)no3)c2=O)c1,356.1241,[M+H]+,30.0,test,COc1ccc(OC)c(C(=O)Cn2cccc(-c3nc(C)no3)c2=O)c1 +528724,COc1ccc(OC)c(C(=O)Cn2cccc(-c3nc(C)no3)c2=O)c1,356.1241,[M+H]+,20.0,test,COc1ccc(OC)c(C(=O)Cn2cccc(-c3nc(C)no3)c2=O)c1 +528725,COc1ccc(OC)c(C(=O)Cn2cccc(-c3nc(C)no3)c2=O)c1,356.1241,[M+H]+,60.0,test,COc1ccc(OC)c(C(=O)Cn2cccc(-c3nc(C)no3)c2=O)c1 +528726,COc1ccc(OC)c(C(=O)Cn2cccc(-c3nc(C)no3)c2=O)c1,356.1241,[M+H]+,30.0,test,COc1ccc(OC)c(C(=O)Cn2cccc(-c3nc(C)no3)c2=O)c1 +528727,COc1ccc(OC)c(C(=O)Cn2cccc(-c3nc(C)no3)c2=O)c1,356.1241,[M+H]+,20.0,test,COc1ccc(OC)c(C(=O)Cn2cccc(-c3nc(C)no3)c2=O)c1 +528728,Cc1cc(C(=O)Nc2cccc(-c3ccn[nH]3)c2)nc(C2CC2)n1,318.13603,[M-H]-,20.0,test,Cc1cc(C(=O)Nc2cccc(-c3ccn[nH]3)c2)nc(C2CC2)n1 +528729,Cc1cc(C(=O)Nc2cccc(-c3ccn[nH]3)c2)nc(C2CC2)n1,318.13603,[M-H]-,20.0,test,Cc1cc(C(=O)Nc2cccc(-c3ccn[nH]3)c2)nc(C2CC2)n1 +528730,Cc1cc(C(=O)Nc2cccc(-c3ccn[nH]3)c2)nc(C2CC2)n1,318.13603,[M-H]-,30.0,test,Cc1cc(C(=O)Nc2cccc(-c3ccn[nH]3)c2)nc(C2CC2)n1 +528731,Cc1cc(C(=O)Nc2cccc(-c3ccn[nH]3)c2)nc(C2CC2)n1,318.13603,[M-H]-,60.0,test,Cc1cc(C(=O)Nc2cccc(-c3ccn[nH]3)c2)nc(C2CC2)n1 +528732,Cc1cc(C(=O)Nc2cccc(-c3ccn[nH]3)c2)nc(C2CC2)n1,318.13603,[M-H]-,20.0,test,Cc1cc(C(=O)Nc2cccc(-c3ccn[nH]3)c2)nc(C2CC2)n1 +528733,Cc1cc(C(=O)Nc2cccc(-c3ccn[nH]3)c2)nc(C2CC2)n1,318.13603,[M-H]-,45.0,test,Cc1cc(C(=O)Nc2cccc(-c3ccn[nH]3)c2)nc(C2CC2)n1 +528734,Cc1cc(C(=O)Nc2cccc(-c3ccn[nH]3)c2)nc(C2CC2)n1,318.13603,[M-H]-,60.0,test,Cc1cc(C(=O)Nc2cccc(-c3ccn[nH]3)c2)nc(C2CC2)n1 +528735,Cc1cc(C(=O)Nc2cccc(-c3ccn[nH]3)c2)nc(C2CC2)n1,318.13603,[M-H]-,20.0,test,Cc1cc(C(=O)Nc2cccc(-c3ccn[nH]3)c2)nc(C2CC2)n1 +528736,Cc1cc(C(=O)Nc2cccc(-c3ccn[nH]3)c2)nc(C2CC2)n1,364.14151,[M+FA]-,20.0,test,Cc1cc(C(=O)Nc2cccc(-c3ccn[nH]3)c2)nc(C2CC2)n1 +528737,Cc1cc(C(=O)Nc2cccc(-c3ccn[nH]3)c2)nc(C2CC2)n1,364.14151,[M+FA]-,20.0,test,Cc1cc(C(=O)Nc2cccc(-c3ccn[nH]3)c2)nc(C2CC2)n1 +528738,Cc1cc(C(=O)Nc2cccc(-c3ccn[nH]3)c2)nc(C2CC2)n1,364.14151,[M+FA]-,60.0,test,Cc1cc(C(=O)Nc2cccc(-c3ccn[nH]3)c2)nc(C2CC2)n1 +528739,Cc1cc(C(=O)Nc2cccc(-c3ccn[nH]3)c2)nc(C2CC2)n1,364.14151,[M+FA]-,15.0,test,Cc1cc(C(=O)Nc2cccc(-c3ccn[nH]3)c2)nc(C2CC2)n1 +528740,Cc1cc(C(=O)Nc2cccc(-c3ccn[nH]3)c2)nc(C2CC2)n1,364.14151,[M+FA]-,20.0,test,Cc1cc(C(=O)Nc2cccc(-c3ccn[nH]3)c2)nc(C2CC2)n1 +528741,Cc1c(C#N)c2nc3ccccc3n2c(/N=C/N2CCOCC2)c1,364.14151,[M+FA]-,20.0,test,Cc1cc(/N=C/N2CCOCC2)n2c(nc3ccccc32)c1C#N +528742,Cc1c(C#N)c2nc3ccccc3n2c(/N=C/N2CCOCC2)c1,364.14151,[M+FA]-,20.0,test,Cc1cc(/N=C/N2CCOCC2)n2c(nc3ccccc32)c1C#N +528743,Cc1c(C#N)c2nc3ccccc3n2c(/N=C/N2CCOCC2)c1,364.14151,[M+FA]-,60.0,test,Cc1cc(/N=C/N2CCOCC2)n2c(nc3ccccc32)c1C#N +528744,Cc1c(C#N)c2nc3ccccc3n2c(/N=C/N2CCOCC2)c1,364.14151,[M+FA]-,15.0,test,Cc1cc(/N=C/N2CCOCC2)n2c(nc3ccccc32)c1C#N +528745,Cc1c(C#N)c2nc3ccccc3n2c(/N=C/N2CCOCC2)c1,364.14151,[M+FA]-,20.0,test,Cc1cc(/N=C/N2CCOCC2)n2c(nc3ccccc32)c1C#N +528746,Cc1c(C#N)c2nc3ccccc3n2c(/N=C/N2CCOCC2)c1,320.15059,[M+H]+,20.0,test,Cc1cc(/N=C/N2CCOCC2)n2c(nc3ccccc32)c1C#N +528747,Cc1c(C#N)c2nc3ccccc3n2c(/N=C/N2CCOCC2)c1,320.15059,[M+H]+,20.0,test,Cc1cc(/N=C/N2CCOCC2)n2c(nc3ccccc32)c1C#N +528748,Cc1c(C#N)c2nc3ccccc3n2c(/N=C/N2CCOCC2)c1,320.15059,[M+H]+,60.0,test,Cc1cc(/N=C/N2CCOCC2)n2c(nc3ccccc32)c1C#N +528749,Cc1c(C#N)c2nc3ccccc3n2c(/N=C/N2CCOCC2)c1,320.15059,[M+H]+,20.0,test,Cc1cc(/N=C/N2CCOCC2)n2c(nc3ccccc32)c1C#N +528750,Cc1c(C#N)c2nc3ccccc3n2c(/N=C/N2CCOCC2)c1,320.15059,[M+H]+,60.0,test,Cc1cc(/N=C/N2CCOCC2)n2c(nc3ccccc32)c1C#N +528751,Cc1cc(C(=O)Nc2cccc(-c3ccn[nH]3)c2)nc(C2CC2)n1,320.15059,[M+H]+,20.0,test,Cc1cc(C(=O)Nc2cccc(-c3ccn[nH]3)c2)nc(C2CC2)n1 +528752,Cc1cc(C(=O)Nc2cccc(-c3ccn[nH]3)c2)nc(C2CC2)n1,320.15059,[M+H]+,20.0,test,Cc1cc(C(=O)Nc2cccc(-c3ccn[nH]3)c2)nc(C2CC2)n1 +528753,Cc1cc(C(=O)Nc2cccc(-c3ccn[nH]3)c2)nc(C2CC2)n1,320.15059,[M+H]+,30.0,test,Cc1cc(C(=O)Nc2cccc(-c3ccn[nH]3)c2)nc(C2CC2)n1 +528754,Cc1cc(C(=O)Nc2cccc(-c3ccn[nH]3)c2)nc(C2CC2)n1,320.15059,[M+H]+,60.0,test,Cc1cc(C(=O)Nc2cccc(-c3ccn[nH]3)c2)nc(C2CC2)n1 +528755,Cc1cc(C(=O)Nc2cccc(-c3ccn[nH]3)c2)nc(C2CC2)n1,320.15059,[M+H]+,20.0,test,Cc1cc(C(=O)Nc2cccc(-c3ccn[nH]3)c2)nc(C2CC2)n1 +528756,Cc1cc(C(=O)Nc2cccc(-c3ccn[nH]3)c2)nc(C2CC2)n1,320.15059,[M+H]+,45.0,test,Cc1cc(C(=O)Nc2cccc(-c3ccn[nH]3)c2)nc(C2CC2)n1 +528757,Cc1cc(C(=O)Nc2cccc(-c3ccn[nH]3)c2)nc(C2CC2)n1,320.15059,[M+H]+,60.0,test,Cc1cc(C(=O)Nc2cccc(-c3ccn[nH]3)c2)nc(C2CC2)n1 +528758,Cc1cc(C(=O)Nc2cccc(-c3ccn[nH]3)c2)nc(C2CC2)n1,320.15059,[M+H]+,20.0,test,Cc1cc(C(=O)Nc2cccc(-c3ccn[nH]3)c2)nc(C2CC2)n1 +528759,Cc1cc(C(=O)Nc2cccc(-c3ccn[nH]3)c2)nc(C2CC2)n1,318.13603,[M-H]-,20.0,test,Cc1cc(C(=O)Nc2cccc(-c3ccn[nH]3)c2)nc(C2CC2)n1 +528760,Cc1cc(C(=O)Nc2cccc(-c3ccn[nH]3)c2)nc(C2CC2)n1,318.13603,[M-H]-,20.0,test,Cc1cc(C(=O)Nc2cccc(-c3ccn[nH]3)c2)nc(C2CC2)n1 +528761,Cc1cc(C(=O)Nc2cccc(-c3ccn[nH]3)c2)nc(C2CC2)n1,318.13603,[M-H]-,45.0,test,Cc1cc(C(=O)Nc2cccc(-c3ccn[nH]3)c2)nc(C2CC2)n1 +528762,Cc1cc(C(=O)Nc2cccc(-c3ccn[nH]3)c2)nc(C2CC2)n1,318.13603,[M-H]-,60.0,test,Cc1cc(C(=O)Nc2cccc(-c3ccn[nH]3)c2)nc(C2CC2)n1 +528763,Cc1cc(C(=O)Nc2cccc(-c3ccn[nH]3)c2)nc(C2CC2)n1,318.13603,[M-H]-,20.0,test,Cc1cc(C(=O)Nc2cccc(-c3ccn[nH]3)c2)nc(C2CC2)n1 +528764,Cc1cc(C(=O)Nc2cccc(-c3ccn[nH]3)c2)nc(C2CC2)n1,364.14151,[M+FA]-,20.0,test,Cc1cc(C(=O)Nc2cccc(-c3ccn[nH]3)c2)nc(C2CC2)n1 +528765,Cc1cc(C(=O)Nc2cccc(-c3ccn[nH]3)c2)nc(C2CC2)n1,364.14151,[M+FA]-,20.0,test,Cc1cc(C(=O)Nc2cccc(-c3ccn[nH]3)c2)nc(C2CC2)n1 +528766,Cc1cc(C(=O)Nc2cccc(-c3ccn[nH]3)c2)nc(C2CC2)n1,364.14151,[M+FA]-,15.0,test,Cc1cc(C(=O)Nc2cccc(-c3ccn[nH]3)c2)nc(C2CC2)n1 +528767,Cc1cc(C(=O)Nc2cccc(-c3ccn[nH]3)c2)nc(C2CC2)n1,364.14151,[M+FA]-,20.0,test,Cc1cc(C(=O)Nc2cccc(-c3ccn[nH]3)c2)nc(C2CC2)n1 +528768,COc1ccc(-n2nnnc2-c2c[nH]c3c(C)c(C)ccc23)cc1,318.13603,[M-H]-,20.0,test,COc1ccc(-n2nnnc2-c2c[nH]c3c(C)c(C)ccc23)cc1 +528769,COc1ccc(-n2nnnc2-c2c[nH]c3c(C)c(C)ccc23)cc1,318.13603,[M-H]-,20.0,test,COc1ccc(-n2nnnc2-c2c[nH]c3c(C)c(C)ccc23)cc1 +528770,COc1ccc(-n2nnnc2-c2c[nH]c3c(C)c(C)ccc23)cc1,318.13603,[M-H]-,60.0,test,COc1ccc(-n2nnnc2-c2c[nH]c3c(C)c(C)ccc23)cc1 +528771,COc1ccc(-n2nnnc2-c2c[nH]c3c(C)c(C)ccc23)cc1,318.13603,[M-H]-,30.0,test,COc1ccc(-n2nnnc2-c2c[nH]c3c(C)c(C)ccc23)cc1 +528772,COc1ccc(-n2nnnc2-c2c[nH]c3c(C)c(C)ccc23)cc1,318.13603,[M-H]-,20.0,test,COc1ccc(-n2nnnc2-c2c[nH]c3c(C)c(C)ccc23)cc1 +528773,COc1ccc(-n2nnnc2-c2c[nH]c3c(C)c(C)ccc23)cc1,318.13603,[M-H]-,20.0,test,COc1ccc(-n2nnnc2-c2c[nH]c3c(C)c(C)ccc23)cc1 +528774,COc1ccc(-n2nnnc2-c2c[nH]c3c(C)c(C)ccc23)cc1,318.13603,[M-H]-,30.0,test,COc1ccc(-n2nnnc2-c2c[nH]c3c(C)c(C)ccc23)cc1 +528775,COc1ccc(-n2nnnc2-c2c[nH]c3c(C)c(C)ccc23)cc1,318.13603,[M-H]-,60.0,test,COc1ccc(-n2nnnc2-c2c[nH]c3c(C)c(C)ccc23)cc1 +528776,COc1ccc(-n2nnnc2-c2c[nH]c3c(C)c(C)ccc23)cc1,354.11271,[M+Cl]-,20.0,test,COc1ccc(-n2nnnc2-c2c[nH]c3c(C)c(C)ccc23)cc1 +528777,COc1ccc(-n2nnnc2-c2c[nH]c3c(C)c(C)ccc23)cc1,354.11271,[M+Cl]-,20.0,test,COc1ccc(-n2nnnc2-c2c[nH]c3c(C)c(C)ccc23)cc1 +528778,COc1ccc(-n2nnnc2-c2c[nH]c3c(C)c(C)ccc23)cc1,354.11271,[M+Cl]-,60.0,test,COc1ccc(-n2nnnc2-c2c[nH]c3c(C)c(C)ccc23)cc1 +528779,COc1ccc(-n2nnnc2-c2c[nH]c3c(C)c(C)ccc23)cc1,354.11271,[M+Cl]-,15.0,test,COc1ccc(-n2nnnc2-c2c[nH]c3c(C)c(C)ccc23)cc1 +528780,COc1ccc(-n2nnnc2-c2c[nH]c3c(C)c(C)ccc23)cc1,354.11271,[M+Cl]-,20.0,test,COc1ccc(-n2nnnc2-c2c[nH]c3c(C)c(C)ccc23)cc1 +528781,COc1ccc(-n2nnnc2-c2c[nH]c3c(C)c(C)ccc23)cc1,364.14151,[M+FA]-,20.0,test,COc1ccc(-n2nnnc2-c2c[nH]c3c(C)c(C)ccc23)cc1 +528782,COc1ccc(-n2nnnc2-c2c[nH]c3c(C)c(C)ccc23)cc1,364.14151,[M+FA]-,20.0,test,COc1ccc(-n2nnnc2-c2c[nH]c3c(C)c(C)ccc23)cc1 +528783,COc1ccc(-n2nnnc2-c2c[nH]c3c(C)c(C)ccc23)cc1,364.14151,[M+FA]-,60.0,test,COc1ccc(-n2nnnc2-c2c[nH]c3c(C)c(C)ccc23)cc1 +528784,COc1ccc(-n2nnnc2-c2c[nH]c3c(C)c(C)ccc23)cc1,364.14151,[M+FA]-,15.0,test,COc1ccc(-n2nnnc2-c2c[nH]c3c(C)c(C)ccc23)cc1 +528785,COc1ccc(-n2nnnc2-c2c[nH]c3c(C)c(C)ccc23)cc1,364.14151,[M+FA]-,20.0,test,COc1ccc(-n2nnnc2-c2c[nH]c3c(C)c(C)ccc23)cc1 +528786,O=C(Nc1cccc(-c2ccn[nH]2)c1)c1ncnc2c1CCCC2,318.13603,[M-H]-,20.0,test,O=C(Nc1cccc(-c2ccn[nH]2)c1)c1ncnc2c1CCCC2 +528787,O=C(Nc1cccc(-c2ccn[nH]2)c1)c1ncnc2c1CCCC2,318.13603,[M-H]-,20.0,test,O=C(Nc1cccc(-c2ccn[nH]2)c1)c1ncnc2c1CCCC2 +528788,O=C(Nc1cccc(-c2ccn[nH]2)c1)c1ncnc2c1CCCC2,318.13603,[M-H]-,45.0,test,O=C(Nc1cccc(-c2ccn[nH]2)c1)c1ncnc2c1CCCC2 +528789,O=C(Nc1cccc(-c2ccn[nH]2)c1)c1ncnc2c1CCCC2,318.13603,[M-H]-,60.0,test,O=C(Nc1cccc(-c2ccn[nH]2)c1)c1ncnc2c1CCCC2 +528790,O=C(Nc1cccc(-c2ccn[nH]2)c1)c1ncnc2c1CCCC2,318.13603,[M-H]-,20.0,test,O=C(Nc1cccc(-c2ccn[nH]2)c1)c1ncnc2c1CCCC2 +528791,O=C(Nc1cccc(-c2ccn[nH]2)c1)c1ncnc2c1CCCC2,318.13603,[M-H]-,20.0,test,O=C(Nc1cccc(-c2ccn[nH]2)c1)c1ncnc2c1CCCC2 +528792,O=C(Nc1cccc(-c2ccn[nH]2)c1)c1ncnc2c1CCCC2,318.13603,[M-H]-,45.0,test,O=C(Nc1cccc(-c2ccn[nH]2)c1)c1ncnc2c1CCCC2 +528793,O=C(Nc1cccc(-c2ccn[nH]2)c1)c1ncnc2c1CCCC2,318.13603,[M-H]-,60.0,test,O=C(Nc1cccc(-c2ccn[nH]2)c1)c1ncnc2c1CCCC2 +528794,O=C(Nc1cccc(-c2ccn[nH]2)c1)c1ncnc2c1CCCC2,364.14151,[M+FA]-,20.0,test,O=C(Nc1cccc(-c2ccn[nH]2)c1)c1ncnc2c1CCCC2 +528795,O=C(Nc1cccc(-c2ccn[nH]2)c1)c1ncnc2c1CCCC2,364.14151,[M+FA]-,20.0,test,O=C(Nc1cccc(-c2ccn[nH]2)c1)c1ncnc2c1CCCC2 +528796,O=C(Nc1cccc(-c2ccn[nH]2)c1)c1ncnc2c1CCCC2,364.14151,[M+FA]-,60.0,test,O=C(Nc1cccc(-c2ccn[nH]2)c1)c1ncnc2c1CCCC2 +528797,O=C(Nc1cccc(-c2ccn[nH]2)c1)c1ncnc2c1CCCC2,364.14151,[M+FA]-,15.0,test,O=C(Nc1cccc(-c2ccn[nH]2)c1)c1ncnc2c1CCCC2 +528798,O=C(Nc1cccc(-c2ccn[nH]2)c1)c1ncnc2c1CCCC2,364.14151,[M+FA]-,20.0,test,O=C(Nc1cccc(-c2ccn[nH]2)c1)c1ncnc2c1CCCC2 +528799,Cc1nc2ccccc2n1Cc1nc2ccccc2n1CC(N)=O,318.13603,[M-H]-,20.0,test,Cc1nc2ccccc2n1Cc1nc2ccccc2n1CC(N)=O +528800,Cc1nc2ccccc2n1Cc1nc2ccccc2n1CC(N)=O,318.13603,[M-H]-,20.0,test,Cc1nc2ccccc2n1Cc1nc2ccccc2n1CC(N)=O +528801,Cc1nc2ccccc2n1Cc1nc2ccccc2n1CC(N)=O,318.13603,[M-H]-,60.0,test,Cc1nc2ccccc2n1Cc1nc2ccccc2n1CC(N)=O +528802,Cc1nc2ccccc2n1Cc1nc2ccccc2n1CC(N)=O,318.13603,[M-H]-,30.0,test,Cc1nc2ccccc2n1Cc1nc2ccccc2n1CC(N)=O +528803,Cc1nc2ccccc2n1Cc1nc2ccccc2n1CC(N)=O,318.13603,[M-H]-,20.0,test,Cc1nc2ccccc2n1Cc1nc2ccccc2n1CC(N)=O +528804,Cc1nc2ccccc2n1Cc1nc2ccccc2n1CC(N)=O,364.14151,[M+FA]-,20.0,test,Cc1nc2ccccc2n1Cc1nc2ccccc2n1CC(N)=O +528805,Cc1nc2ccccc2n1Cc1nc2ccccc2n1CC(N)=O,364.14151,[M+FA]-,20.0,test,Cc1nc2ccccc2n1Cc1nc2ccccc2n1CC(N)=O +528806,Cc1nc2ccccc2n1Cc1nc2ccccc2n1CC(N)=O,364.14151,[M+FA]-,60.0,test,Cc1nc2ccccc2n1Cc1nc2ccccc2n1CC(N)=O +528807,Cc1nc2ccccc2n1Cc1nc2ccccc2n1CC(N)=O,364.14151,[M+FA]-,15.0,test,Cc1nc2ccccc2n1Cc1nc2ccccc2n1CC(N)=O +528808,Cc1nc2ccccc2n1Cc1nc2ccccc2n1CC(N)=O,364.14151,[M+FA]-,20.0,test,Cc1nc2ccccc2n1Cc1nc2ccccc2n1CC(N)=O +528809,Cn1c(CCNC(=O)c2cn3ccccc3n2)nc2ccccc21,320.15059,[M+H]+,20.0,test,Cn1c(CCNC(=O)c2cn3ccccc3n2)nc2ccccc21 +528810,Cn1c(CCNC(=O)c2cn3ccccc3n2)nc2ccccc21,320.15059,[M+H]+,20.0,test,Cn1c(CCNC(=O)c2cn3ccccc3n2)nc2ccccc21 +528811,Cn1c(CCNC(=O)c2cn3ccccc3n2)nc2ccccc21,320.15059,[M+H]+,30.0,test,Cn1c(CCNC(=O)c2cn3ccccc3n2)nc2ccccc21 +528812,Cn1c(CCNC(=O)c2cn3ccccc3n2)nc2ccccc21,320.15059,[M+H]+,60.0,test,Cn1c(CCNC(=O)c2cn3ccccc3n2)nc2ccccc21 +528813,Cn1c(CCNC(=O)c2cn3ccccc3n2)nc2ccccc21,320.15059,[M+H]+,20.0,test,Cn1c(CCNC(=O)c2cn3ccccc3n2)nc2ccccc21 +528814,Cn1c(CCNC(=O)c2cn3ccccc3n2)nc2ccccc21,320.15059,[M+H]+,45.0,test,Cn1c(CCNC(=O)c2cn3ccccc3n2)nc2ccccc21 +528815,Cn1c(CCNC(=O)c2cn3ccccc3n2)nc2ccccc21,320.15059,[M+H]+,60.0,test,Cn1c(CCNC(=O)c2cn3ccccc3n2)nc2ccccc21 +528816,Cn1c(CCNC(=O)c2cn3ccccc3n2)nc2ccccc21,320.15059,[M+H]+,20.0,test,Cn1c(CCNC(=O)c2cn3ccccc3n2)nc2ccccc21 +528817,Cc1nc2ccccc2n1Cc1nc2ccccc2n1CC(N)=O,320.15059,[M+H]+,20.0,test,Cc1nc2ccccc2n1Cc1nc2ccccc2n1CC(N)=O +528818,Cc1nc2ccccc2n1Cc1nc2ccccc2n1CC(N)=O,320.15059,[M+H]+,20.0,test,Cc1nc2ccccc2n1Cc1nc2ccccc2n1CC(N)=O +528819,Cc1nc2ccccc2n1Cc1nc2ccccc2n1CC(N)=O,320.15059,[M+H]+,60.0,test,Cc1nc2ccccc2n1Cc1nc2ccccc2n1CC(N)=O +528820,Cc1nc2ccccc2n1Cc1nc2ccccc2n1CC(N)=O,320.15059,[M+H]+,30.0,test,Cc1nc2ccccc2n1Cc1nc2ccccc2n1CC(N)=O +528821,Cc1nc2ccccc2n1Cc1nc2ccccc2n1CC(N)=O,320.15059,[M+H]+,20.0,test,Cc1nc2ccccc2n1Cc1nc2ccccc2n1CC(N)=O +528822,Cc1nc2ccccc2n1Cc1nc2ccccc2n1CC(N)=O,320.15059,[M+H]+,30.0,test,Cc1nc2ccccc2n1Cc1nc2ccccc2n1CC(N)=O +528823,Cc1nc2ccccc2n1Cc1nc2ccccc2n1CC(N)=O,320.15059,[M+H]+,60.0,test,Cc1nc2ccccc2n1Cc1nc2ccccc2n1CC(N)=O +528824,Cc1nc2ccccc2n1Cc1nc2ccccc2n1CC(N)=O,320.15059,[M+H]+,20.0,test,Cc1nc2ccccc2n1Cc1nc2ccccc2n1CC(N)=O +528825,O=C(Nc1cccc(-c2ccn[nH]2)c1)c1ncnc2c1CCCC2,320.15059,[M+H]+,20.0,test,O=C(Nc1cccc(-c2ccn[nH]2)c1)c1ncnc2c1CCCC2 +528826,O=C(Nc1cccc(-c2ccn[nH]2)c1)c1ncnc2c1CCCC2,320.15059,[M+H]+,20.0,test,O=C(Nc1cccc(-c2ccn[nH]2)c1)c1ncnc2c1CCCC2 +528827,O=C(Nc1cccc(-c2ccn[nH]2)c1)c1ncnc2c1CCCC2,320.15059,[M+H]+,60.0,test,O=C(Nc1cccc(-c2ccn[nH]2)c1)c1ncnc2c1CCCC2 +528828,O=C(Nc1cccc(-c2ccn[nH]2)c1)c1ncnc2c1CCCC2,320.15059,[M+H]+,30.0,test,O=C(Nc1cccc(-c2ccn[nH]2)c1)c1ncnc2c1CCCC2 +528829,O=C(Nc1cccc(-c2ccn[nH]2)c1)c1ncnc2c1CCCC2,320.15059,[M+H]+,20.0,test,O=C(Nc1cccc(-c2ccn[nH]2)c1)c1ncnc2c1CCCC2 +528830,O=C(Nc1cccc(-c2ccn[nH]2)c1)c1ncnc2c1CCCC2,320.15059,[M+H]+,20.0,test,O=C(Nc1cccc(-c2ccn[nH]2)c1)c1ncnc2c1CCCC2 +528831,O=C(Nc1cccc(-c2ccn[nH]2)c1)c1ncnc2c1CCCC2,320.15059,[M+H]+,60.0,test,O=C(Nc1cccc(-c2ccn[nH]2)c1)c1ncnc2c1CCCC2 +528832,O=C(Nc1cccc(-c2ccn[nH]2)c1)c1ncnc2c1CCCC2,320.15059,[M+H]+,30.0,test,O=C(Nc1cccc(-c2ccn[nH]2)c1)c1ncnc2c1CCCC2 +528833,Cc1nn(-c2ccccc2)c(C)c1/C=N/NC(=O)c1ccccn1,320.15059,[M+H]+,20.0,test,Cc1nn(-c2ccccc2)c(C)c1/C=N/NC(=O)c1ccccn1 +528834,Cc1nn(-c2ccccc2)c(C)c1/C=N/NC(=O)c1ccccn1,320.15059,[M+H]+,20.0,test,Cc1nn(-c2ccccc2)c(C)c1/C=N/NC(=O)c1ccccn1 +528835,Cc1nn(-c2ccccc2)c(C)c1/C=N/NC(=O)c1ccccn1,320.15059,[M+H]+,30.0,test,Cc1nn(-c2ccccc2)c(C)c1/C=N/NC(=O)c1ccccn1 +528836,Cc1nn(-c2ccccc2)c(C)c1/C=N/NC(=O)c1ccccn1,320.15059,[M+H]+,60.0,test,Cc1nn(-c2ccccc2)c(C)c1/C=N/NC(=O)c1ccccn1 +528837,Cc1nn(-c2ccccc2)c(C)c1/C=N/NC(=O)c1ccccn1,320.15059,[M+H]+,20.0,test,Cc1nn(-c2ccccc2)c(C)c1/C=N/NC(=O)c1ccccn1 +528838,Cc1nn(-c2ccccc2)c(C)c1/C=N/NC(=O)c1ccccn1,320.15059,[M+H]+,45.0,test,Cc1nn(-c2ccccc2)c(C)c1/C=N/NC(=O)c1ccccn1 +528839,Cc1nn(-c2ccccc2)c(C)c1/C=N/NC(=O)c1ccccn1,320.15059,[M+H]+,60.0,test,Cc1nn(-c2ccccc2)c(C)c1/C=N/NC(=O)c1ccccn1 +528840,Cc1nn(-c2ccccc2)c(C)c1/C=N/NC(=O)c1ccccn1,320.15059,[M+H]+,20.0,test,Cc1nn(-c2ccccc2)c(C)c1/C=N/NC(=O)c1ccccn1 +528841,N#Cc1ccc(N2CC3CN(C(=O)c4ccccn4)CC3C2)nc1,320.15059,[M+H]+,20.0,test,N#Cc1ccc(N2CC3CN(C(=O)c4ccccn4)CC3C2)nc1 +528842,N#Cc1ccc(N2CC3CN(C(=O)c4ccccn4)CC3C2)nc1,320.15059,[M+H]+,20.0,test,N#Cc1ccc(N2CC3CN(C(=O)c4ccccn4)CC3C2)nc1 +528843,N#Cc1ccc(N2CC3CN(C(=O)c4ccccn4)CC3C2)nc1,320.15059,[M+H]+,45.0,test,N#Cc1ccc(N2CC3CN(C(=O)c4ccccn4)CC3C2)nc1 +528844,N#Cc1ccc(N2CC3CN(C(=O)c4ccccn4)CC3C2)nc1,320.15059,[M+H]+,60.0,test,N#Cc1ccc(N2CC3CN(C(=O)c4ccccn4)CC3C2)nc1 +528845,N#Cc1ccc(N2CC3CN(C(=O)c4ccccn4)CC3C2)nc1,320.15059,[M+H]+,20.0,test,N#Cc1ccc(N2CC3CN(C(=O)c4ccccn4)CC3C2)nc1 +528846,N#Cc1ccc(N2CC3CN(C(=O)c4ccccn4)CC3C2)nc1,320.15059,[M+H]+,60.0,test,N#Cc1ccc(N2CC3CN(C(=O)c4ccccn4)CC3C2)nc1 +528847,N#Cc1ccc(N2CC3CN(C(=O)c4ccccn4)CC3C2)nc1,320.15059,[M+H]+,45.0,test,N#Cc1ccc(N2CC3CN(C(=O)c4ccccn4)CC3C2)nc1 +528848,N#Cc1ccc(N2CC3CN(C(=O)c4ccccn4)CC3C2)nc1,320.15059,[M+H]+,20.0,test,N#Cc1ccc(N2CC3CN(C(=O)c4ccccn4)CC3C2)nc1 +528849,COc1ccc(-n2nnnc2-c2c[nH]c3c(C)c(C)ccc23)cc1,320.15059,[M+H]+,20.0,test,COc1ccc(-n2nnnc2-c2c[nH]c3c(C)c(C)ccc23)cc1 +528850,COc1ccc(-n2nnnc2-c2c[nH]c3c(C)c(C)ccc23)cc1,320.15059,[M+H]+,20.0,test,COc1ccc(-n2nnnc2-c2c[nH]c3c(C)c(C)ccc23)cc1 +528851,COc1ccc(-n2nnnc2-c2c[nH]c3c(C)c(C)ccc23)cc1,320.15059,[M+H]+,60.0,test,COc1ccc(-n2nnnc2-c2c[nH]c3c(C)c(C)ccc23)cc1 +528852,COc1ccc(-n2nnnc2-c2c[nH]c3c(C)c(C)ccc23)cc1,320.15059,[M+H]+,15.0,test,COc1ccc(-n2nnnc2-c2c[nH]c3c(C)c(C)ccc23)cc1 +528853,COc1ccc(-n2nnnc2-c2c[nH]c3c(C)c(C)ccc23)cc1,320.15059,[M+H]+,20.0,test,COc1ccc(-n2nnnc2-c2c[nH]c3c(C)c(C)ccc23)cc1 +528854,COc1ccccc1-c1c(C)nn2c(-n3ccnc3)cc(C)nc12,301.1322,[M-H2O]+,45.0,test,COc1ccccc1-c1c(C)nn2c(-n3ccnc3)cc(C)nc12 +528855,COc1ccccc1-c1c(C)nn2c(-n3ccnc3)cc(C)nc12,301.1322,[M-H2O]+,45.0,test,COc1ccccc1-c1c(C)nn2c(-n3ccnc3)cc(C)nc12 +528856,COc1ccccc1-c1c(C)nn2c(-n3ccnc3)cc(C)nc12,301.1322,[M-H2O]+,60.0,test,COc1ccccc1-c1c(C)nn2c(-n3ccnc3)cc(C)nc12 +528857,COc1ccccc1-c1c(C)nn2c(-n3ccnc3)cc(C)nc12,301.1322,[M-H2O]+,20.0,test,COc1ccccc1-c1c(C)nn2c(-n3ccnc3)cc(C)nc12 +528858,COc1ccccc1-c1c(C)nn2c(-n3ccnc3)cc(C)nc12,320.15059,[M+H]+,20.0,test,COc1ccccc1-c1c(C)nn2c(-n3ccnc3)cc(C)nc12 +528859,COc1ccccc1-c1c(C)nn2c(-n3ccnc3)cc(C)nc12,320.15059,[M+H]+,20.0,test,COc1ccccc1-c1c(C)nn2c(-n3ccnc3)cc(C)nc12 +528860,COc1ccccc1-c1c(C)nn2c(-n3ccnc3)cc(C)nc12,320.15059,[M+H]+,60.0,test,COc1ccccc1-c1c(C)nn2c(-n3ccnc3)cc(C)nc12 +528861,COc1ccccc1-c1c(C)nn2c(-n3ccnc3)cc(C)nc12,320.15059,[M+H]+,15.0,test,COc1ccccc1-c1c(C)nn2c(-n3ccnc3)cc(C)nc12 +528862,COc1ccccc1-c1c(C)nn2c(-n3ccnc3)cc(C)nc12,320.15059,[M+H]+,20.0,test,COc1ccccc1-c1c(C)nn2c(-n3ccnc3)cc(C)nc12 +528863,COc1ccccc1-c1c(C)nn2c(-n3ccnc3)cc(C)nc12,320.15059,[M+H]+,45.0,test,COc1ccccc1-c1c(C)nn2c(-n3ccnc3)cc(C)nc12 +528864,COc1ccccc1-c1c(C)nn2c(-n3ccnc3)cc(C)nc12,320.15059,[M+H]+,60.0,test,COc1ccccc1-c1c(C)nn2c(-n3ccnc3)cc(C)nc12 +528865,COc1ccccc1-c1c(C)nn2c(-n3ccnc3)cc(C)nc12,320.15059,[M+H]+,20.0,test,COc1ccccc1-c1c(C)nn2c(-n3ccnc3)cc(C)nc12 +528866,CCn1nnc2ccc(-c3noc(Cc4ccccc4C)n3)cc21,320.15059,[M+H]+,20.0,test,CCn1nnc2ccc(-c3noc(Cc4ccccc4C)n3)cc21 +528867,CCn1nnc2ccc(-c3noc(Cc4ccccc4C)n3)cc21,320.15059,[M+H]+,20.0,test,CCn1nnc2ccc(-c3noc(Cc4ccccc4C)n3)cc21 +528868,CCn1nnc2ccc(-c3noc(Cc4ccccc4C)n3)cc21,320.15059,[M+H]+,45.0,test,CCn1nnc2ccc(-c3noc(Cc4ccccc4C)n3)cc21 +528869,CCn1nnc2ccc(-c3noc(Cc4ccccc4C)n3)cc21,320.15059,[M+H]+,60.0,test,CCn1nnc2ccc(-c3noc(Cc4ccccc4C)n3)cc21 +528870,CCn1nnc2ccc(-c3noc(Cc4ccccc4C)n3)cc21,320.15059,[M+H]+,20.0,test,CCn1nnc2ccc(-c3noc(Cc4ccccc4C)n3)cc21 +528871,Cc1cc(C(=O)Nc2cccc(-c3ccn[nH]3)c2)nc(C2CC2)n1,320.15059,[M+H]+,20.0,test,Cc1cc(C(=O)Nc2cccc(-c3ccn[nH]3)c2)nc(C2CC2)n1 +528872,Cc1cc(C(=O)Nc2cccc(-c3ccn[nH]3)c2)nc(C2CC2)n1,320.15059,[M+H]+,20.0,test,Cc1cc(C(=O)Nc2cccc(-c3ccn[nH]3)c2)nc(C2CC2)n1 +528873,Cc1cc(C(=O)Nc2cccc(-c3ccn[nH]3)c2)nc(C2CC2)n1,320.15059,[M+H]+,30.0,test,Cc1cc(C(=O)Nc2cccc(-c3ccn[nH]3)c2)nc(C2CC2)n1 +528874,Cc1cc(C(=O)Nc2cccc(-c3ccn[nH]3)c2)nc(C2CC2)n1,320.15059,[M+H]+,60.0,test,Cc1cc(C(=O)Nc2cccc(-c3ccn[nH]3)c2)nc(C2CC2)n1 +528875,Cc1cc(C(=O)Nc2cccc(-c3ccn[nH]3)c2)nc(C2CC2)n1,320.15059,[M+H]+,20.0,test,Cc1cc(C(=O)Nc2cccc(-c3ccn[nH]3)c2)nc(C2CC2)n1 +528876,Cc1cc(C(=O)Nc2cccc(-c3ccn[nH]3)c2)nc(C2CC2)n1,320.15059,[M+H]+,45.0,test,Cc1cc(C(=O)Nc2cccc(-c3ccn[nH]3)c2)nc(C2CC2)n1 +528877,Cc1cc(C(=O)Nc2cccc(-c3ccn[nH]3)c2)nc(C2CC2)n1,320.15059,[M+H]+,60.0,test,Cc1cc(C(=O)Nc2cccc(-c3ccn[nH]3)c2)nc(C2CC2)n1 +528878,Cc1cc(C(=O)Nc2cccc(-c3ccn[nH]3)c2)nc(C2CC2)n1,320.15059,[M+H]+,20.0,test,Cc1cc(C(=O)Nc2cccc(-c3ccn[nH]3)c2)nc(C2CC2)n1 +528879,CN(C(=O)c1ccc2nccnc2c1)C1CN(c2ccccn2)C1,320.15059,[M+H]+,20.0,test,CN(C(=O)c1ccc2nccnc2c1)C1CN(c2ccccn2)C1 +528880,CN(C(=O)c1ccc2nccnc2c1)C1CN(c2ccccn2)C1,320.15059,[M+H]+,20.0,test,CN(C(=O)c1ccc2nccnc2c1)C1CN(c2ccccn2)C1 +528881,CN(C(=O)c1ccc2nccnc2c1)C1CN(c2ccccn2)C1,320.15059,[M+H]+,45.0,test,CN(C(=O)c1ccc2nccnc2c1)C1CN(c2ccccn2)C1 +528882,CN(C(=O)c1ccc2nccnc2c1)C1CN(c2ccccn2)C1,320.15059,[M+H]+,60.0,test,CN(C(=O)c1ccc2nccnc2c1)C1CN(c2ccccn2)C1 +528883,CN(C(=O)c1ccc2nccnc2c1)C1CN(c2ccccn2)C1,320.15059,[M+H]+,20.0,test,CN(C(=O)c1ccc2nccnc2c1)C1CN(c2ccccn2)C1 +528884,CN(C(=O)c1ccc2nccnc2c1)C1CN(c2ccccn2)C1,320.15059,[M+H]+,45.0,test,CN(C(=O)c1ccc2nccnc2c1)C1CN(c2ccccn2)C1 +528885,CN(C(=O)c1ccc2nccnc2c1)C1CN(c2ccccn2)C1,320.15059,[M+H]+,60.0,test,CN(C(=O)c1ccc2nccnc2c1)C1CN(c2ccccn2)C1 +528886,CN(C(=O)c1ccc2nccnc2c1)C1CN(c2ccccn2)C1,320.15059,[M+H]+,20.0,test,CN(C(=O)c1ccc2nccnc2c1)C1CN(c2ccccn2)C1 +528887,NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1cc(-n2nnnc2N)ccc1,362.1371,[M-H]-,20.0,test,NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1cccc(-n2nnnc2N)c1 +528888,NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1cc(-n2nnnc2N)ccc1,362.1371,[M-H]-,20.0,test,NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1cccc(-n2nnnc2N)c1 +528889,NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1cc(-n2nnnc2N)ccc1,362.1371,[M-H]-,60.0,test,NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1cccc(-n2nnnc2N)c1 +528890,NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1cc(-n2nnnc2N)ccc1,362.1371,[M-H]-,15.0,test,NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1cccc(-n2nnnc2N)c1 +528891,NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1cc(-n2nnnc2N)ccc1,362.1371,[M-H]-,20.0,test,NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1cccc(-n2nnnc2N)c1 +528892,NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1cc(-n2nnnc2N)ccc1,398.11377,[M+Cl]-,20.0,test,NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1cccc(-n2nnnc2N)c1 +528893,NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1cc(-n2nnnc2N)ccc1,398.11377,[M+Cl]-,20.0,test,NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1cccc(-n2nnnc2N)c1 +528894,NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1cc(-n2nnnc2N)ccc1,398.11377,[M+Cl]-,60.0,test,NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1cccc(-n2nnnc2N)c1 +528895,NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1cc(-n2nnnc2N)ccc1,398.11377,[M+Cl]-,15.0,test,NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1cccc(-n2nnnc2N)c1 +528896,NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1cc(-n2nnnc2N)ccc1,398.11377,[M+Cl]-,20.0,test,NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1cccc(-n2nnnc2N)c1 +528897,NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1cc(-n2nnnc2N)ccc1,408.14258,[M+FA]-,20.0,test,NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1cccc(-n2nnnc2N)c1 +528898,NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1cc(-n2nnnc2N)ccc1,408.14258,[M+FA]-,20.0,test,NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1cccc(-n2nnnc2N)c1 +528899,NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1cc(-n2nnnc2N)ccc1,408.14258,[M+FA]-,60.0,test,NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1cccc(-n2nnnc2N)c1 +528900,NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1cc(-n2nnnc2N)ccc1,408.14258,[M+FA]-,15.0,test,NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1cccc(-n2nnnc2N)c1 +528901,NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1cc(-n2nnnc2N)ccc1,408.14258,[M+FA]-,20.0,test,NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1cccc(-n2nnnc2N)c1 +528902,NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1cc(-n2nnnc2N)ccc1,408.14258,[M+FA]-,60.0,test,NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1cccc(-n2nnnc2N)c1 +528903,NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1cc(-n2nnnc2N)ccc1,408.14258,[M+FA]-,15.0,test,NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1cccc(-n2nnnc2N)c1 +528904,NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1cc(-n2nnnc2N)ccc1,408.14258,[M+FA]-,20.0,test,NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1cccc(-n2nnnc2N)c1 +528905,Cc1cc(=O)[nH]c(-c2cc(NC(=O)c3cn(CCCC#N)nn3)ccc2)n1,362.1371,[M-H]-,20.0,test,Cc1cc(=O)[nH]c(-c2cccc(NC(=O)c3cn(CCCC#N)nn3)c2)n1 +528906,Cc1cc(=O)[nH]c(-c2cc(NC(=O)c3cn(CCCC#N)nn3)ccc2)n1,362.1371,[M-H]-,20.0,test,Cc1cc(=O)[nH]c(-c2cccc(NC(=O)c3cn(CCCC#N)nn3)c2)n1 +528907,Cc1cc(=O)[nH]c(-c2cc(NC(=O)c3cn(CCCC#N)nn3)ccc2)n1,362.1371,[M-H]-,60.0,test,Cc1cc(=O)[nH]c(-c2cccc(NC(=O)c3cn(CCCC#N)nn3)c2)n1 +528908,Cc1cc(=O)[nH]c(-c2cc(NC(=O)c3cn(CCCC#N)nn3)ccc2)n1,362.1371,[M-H]-,30.0,test,Cc1cc(=O)[nH]c(-c2cccc(NC(=O)c3cn(CCCC#N)nn3)c2)n1 +528909,Cc1cc(=O)[nH]c(-c2cc(NC(=O)c3cn(CCCC#N)nn3)ccc2)n1,362.1371,[M-H]-,20.0,test,Cc1cc(=O)[nH]c(-c2cccc(NC(=O)c3cn(CCCC#N)nn3)c2)n1 +528910,Cc1cc(=O)[nH]c(-c2cc(NC(=O)c3cn(CCCC#N)nn3)ccc2)n1,362.1371,[M-H]-,60.0,test,Cc1cc(=O)[nH]c(-c2cccc(NC(=O)c3cn(CCCC#N)nn3)c2)n1 +528911,Cc1cc(=O)[nH]c(-c2cc(NC(=O)c3cn(CCCC#N)nn3)ccc2)n1,362.1371,[M-H]-,30.0,test,Cc1cc(=O)[nH]c(-c2cccc(NC(=O)c3cn(CCCC#N)nn3)c2)n1 +528912,Cc1cc(=O)[nH]c(-c2cc(NC(=O)c3cn(CCCC#N)nn3)ccc2)n1,362.1371,[M-H]-,20.0,test,Cc1cc(=O)[nH]c(-c2cccc(NC(=O)c3cn(CCCC#N)nn3)c2)n1 +528913,Cc1cc(=O)[nH]c(-c2cc(NC(=O)c3cn(CCCC#N)nn3)ccc2)n1,364.15165,[M+H]+,20.0,test,Cc1cc(=O)[nH]c(-c2cccc(NC(=O)c3cn(CCCC#N)nn3)c2)n1 +528914,Cc1cc(=O)[nH]c(-c2cc(NC(=O)c3cn(CCCC#N)nn3)ccc2)n1,364.15165,[M+H]+,20.0,test,Cc1cc(=O)[nH]c(-c2cccc(NC(=O)c3cn(CCCC#N)nn3)c2)n1 +528915,Cc1cc(=O)[nH]c(-c2cc(NC(=O)c3cn(CCCC#N)nn3)ccc2)n1,364.15165,[M+H]+,60.0,test,Cc1cc(=O)[nH]c(-c2cccc(NC(=O)c3cn(CCCC#N)nn3)c2)n1 +528916,Cc1cc(=O)[nH]c(-c2cc(NC(=O)c3cn(CCCC#N)nn3)ccc2)n1,364.15165,[M+H]+,30.0,test,Cc1cc(=O)[nH]c(-c2cccc(NC(=O)c3cn(CCCC#N)nn3)c2)n1 +528917,Cc1cc(=O)[nH]c(-c2cc(NC(=O)c3cn(CCCC#N)nn3)ccc2)n1,364.15165,[M+H]+,20.0,test,Cc1cc(=O)[nH]c(-c2cccc(NC(=O)c3cn(CCCC#N)nn3)c2)n1 +528918,NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1cc(-n2nnnc2N)ccc1,364.15165,[M+H]+,20.0,test,NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1cccc(-n2nnnc2N)c1 +528919,NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1cc(-n2nnnc2N)ccc1,364.15165,[M+H]+,20.0,test,NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1cccc(-n2nnnc2N)c1 +528920,NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1cc(-n2nnnc2N)ccc1,364.15165,[M+H]+,60.0,test,NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1cccc(-n2nnnc2N)c1 +528921,NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1cc(-n2nnnc2N)ccc1,364.15165,[M+H]+,15.0,test,NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1cccc(-n2nnnc2N)c1 +528922,NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1cc(-n2nnnc2N)ccc1,364.15165,[M+H]+,20.0,test,NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1cccc(-n2nnnc2N)c1 +528923,CN1CCc2ccccc2C1CNC(=O)c1cc(Cl)c(Cl)cc1,349.08689,[M+H]+,20.0,test,CN1CCc2ccccc2C1CNC(=O)c1ccc(Cl)c(Cl)c1 +528924,CN1CCc2ccccc2C1CNC(=O)c1cc(Cl)c(Cl)cc1,349.08689,[M+H]+,20.0,test,CN1CCc2ccccc2C1CNC(=O)c1ccc(Cl)c(Cl)c1 +528925,CN1CCc2ccccc2C1CNC(=O)c1cc(Cl)c(Cl)cc1,349.08689,[M+H]+,60.0,test,CN1CCc2ccccc2C1CNC(=O)c1ccc(Cl)c(Cl)c1 +528926,CN1CCc2ccccc2C1CNC(=O)c1cc(Cl)c(Cl)cc1,349.08689,[M+H]+,20.0,test,CN1CCc2ccccc2C1CNC(=O)c1ccc(Cl)c(Cl)c1 +528927,CN1CCc2ccccc2C1CNC(=O)c1cc(Cl)c(Cl)cc1,349.08689,[M+H]+,45.0,test,CN1CCc2ccccc2C1CNC(=O)c1ccc(Cl)c(Cl)c1 +528928,CN1CCc2ccccc2C1CNC(=O)c1cc(Cl)c(Cl)cc1,349.08689,[M+H]+,60.0,test,CN1CCc2ccccc2C1CNC(=O)c1ccc(Cl)c(Cl)c1 +528929,CN1CCc2ccccc2C1CNC(=O)c1cc(Cl)c(Cl)cc1,349.08689,[M+H]+,20.0,test,CN1CCc2ccccc2C1CNC(=O)c1ccc(Cl)c(Cl)c1 +528930,CN1CCc2ccccc2C1CNC(=O)c1cc(Cl)c(Cl)cc1,349.08689,[M+H]+,45.0,test,CN1CCc2ccccc2C1CNC(=O)c1ccc(Cl)c(Cl)c1 +528931,O=C(Cc1ccc(Cl)cc1)N1CCN(c2ccc(Cl)cc2)CC1,349.08689,[M+H]+,20.0,test,O=C(Cc1ccc(Cl)cc1)N1CCN(c2ccc(Cl)cc2)CC1 +528932,O=C(Cc1ccc(Cl)cc1)N1CCN(c2ccc(Cl)cc2)CC1,349.08689,[M+H]+,20.0,test,O=C(Cc1ccc(Cl)cc1)N1CCN(c2ccc(Cl)cc2)CC1 +528933,O=C(Cc1ccc(Cl)cc1)N1CCN(c2ccc(Cl)cc2)CC1,349.08689,[M+H]+,60.0,test,O=C(Cc1ccc(Cl)cc1)N1CCN(c2ccc(Cl)cc2)CC1 +528934,O=C(Cc1ccc(Cl)cc1)N1CCN(c2ccc(Cl)cc2)CC1,349.08689,[M+H]+,30.0,test,O=C(Cc1ccc(Cl)cc1)N1CCN(c2ccc(Cl)cc2)CC1 +528935,O=C(Cc1ccc(Cl)cc1)N1CCN(c2ccc(Cl)cc2)CC1,349.08689,[M+H]+,20.0,test,O=C(Cc1ccc(Cl)cc1)N1CCN(c2ccc(Cl)cc2)CC1 +528936,O=C(Cc1ccc(Cl)cc1)N1CCN(c2ccc(Cl)cc2)CC1,349.08689,[M+H]+,30.0,test,O=C(Cc1ccc(Cl)cc1)N1CCN(c2ccc(Cl)cc2)CC1 +528937,O=C(Cc1ccc(Cl)cc1)N1CCN(c2ccc(Cl)cc2)CC1,349.08689,[M+H]+,60.0,test,O=C(Cc1ccc(Cl)cc1)N1CCN(c2ccc(Cl)cc2)CC1 +528938,O=C(Cc1ccc(Cl)cc1)N1CCN(c2ccc(Cl)cc2)CC1,349.08689,[M+H]+,20.0,test,O=C(Cc1ccc(Cl)cc1)N1CCN(c2ccc(Cl)cc2)CC1 +528939,CCNCc1c(O)ccc(Nc2c3ccc(Cl)cc3ncc2)c1,326.10656,[M-H]-,20.0,test,CCNCc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O +528940,CCNCc1c(O)ccc(Nc2c3ccc(Cl)cc3ncc2)c1,326.10656,[M-H]-,20.0,test,CCNCc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O +528941,CCNCc1c(O)ccc(Nc2c3ccc(Cl)cc3ncc2)c1,326.10656,[M-H]-,60.0,test,CCNCc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O +528942,CCNCc1c(O)ccc(Nc2c3ccc(Cl)cc3ncc2)c1,326.10656,[M-H]-,20.0,test,CCNCc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O +528943,CCNCc1c(O)ccc(Nc2c3ccc(Cl)cc3ncc2)c1,326.10656,[M-H]-,45.0,test,CCNCc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O +528944,CC(O)(c1ccccc1)C(Cc1ccc(Cl)cc1)n1cncn1,372.11204,[M+FA]-,20.0,test,CC(O)(c1ccccc1)C(Cc1ccc(Cl)cc1)n1cncn1 +528945,CC(O)(c1ccccc1)C(Cc1ccc(Cl)cc1)n1cncn1,372.11204,[M+FA]-,60.0,test,CC(O)(c1ccccc1)C(Cc1ccc(Cl)cc1)n1cncn1 +528946,CC(O)(c1ccccc1)C(Cc1ccc(Cl)cc1)n1cncn1,372.11204,[M+FA]-,15.0,test,CC(O)(c1ccccc1)C(Cc1ccc(Cl)cc1)n1cncn1 +528947,CC(O)(c1ccccc1)C(Cc1ccc(Cl)cc1)n1cncn1,372.11204,[M+FA]-,20.0,test,CC(O)(c1ccccc1)C(Cc1ccc(Cl)cc1)n1cncn1 +528948,CN1CCN(C2=Nc3ccccc3Oc3c2cc(Cl)cc3)CC1,328.12112,[M+H]+,20.0,test,CN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1 +528949,CN1CCN(C2=Nc3ccccc3Oc3c2cc(Cl)cc3)CC1,328.12112,[M+H]+,20.0,test,CN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1 +528950,CN1CCN(C2=Nc3ccccc3Oc3c2cc(Cl)cc3)CC1,328.12112,[M+H]+,60.0,test,CN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1 +528951,CN1CCN(C2=Nc3ccccc3Oc3c2cc(Cl)cc3)CC1,328.12112,[M+H]+,30.0,test,CN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1 +528952,CN1CCN(C2=Nc3ccccc3Oc3c2cc(Cl)cc3)CC1,328.12112,[M+H]+,20.0,test,CN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1 +528953,CC(O)(c1ccccc1)C(Cc1ccc(Cl)cc1)n1cncn1,328.12112,[M+H]+,20.0,test,CC(O)(c1ccccc1)C(Cc1ccc(Cl)cc1)n1cncn1 +528954,CC(O)(c1ccccc1)C(Cc1ccc(Cl)cc1)n1cncn1,328.12112,[M+H]+,20.0,test,CC(O)(c1ccccc1)C(Cc1ccc(Cl)cc1)n1cncn1 +528955,CC(O)(c1ccccc1)C(Cc1ccc(Cl)cc1)n1cncn1,328.12112,[M+H]+,30.0,test,CC(O)(c1ccccc1)C(Cc1ccc(Cl)cc1)n1cncn1 +528956,CC(O)(c1ccccc1)C(Cc1ccc(Cl)cc1)n1cncn1,328.12112,[M+H]+,60.0,test,CC(O)(c1ccccc1)C(Cc1ccc(Cl)cc1)n1cncn1 +528957,CC(O)(c1ccccc1)C(Cc1ccc(Cl)cc1)n1cncn1,328.12112,[M+H]+,15.0,test,CC(O)(c1ccccc1)C(Cc1ccc(Cl)cc1)n1cncn1 +528958,CC(O)(c1ccccc1)C(Cc1ccc(Cl)cc1)n1cncn1,328.12112,[M+H]+,20.0,test,CC(O)(c1ccccc1)C(Cc1ccc(Cl)cc1)n1cncn1 +528959,CC(O)(c1ccccc1)C(Cc1ccc(Cl)cc1)n1cncn1,328.12112,[M+H]+,60.0,test,CC(O)(c1ccccc1)C(Cc1ccc(Cl)cc1)n1cncn1 +528960,CC(O)(c1ccccc1)C(Cc1ccc(Cl)cc1)n1cncn1,328.12112,[M+H]+,20.0,test,CC(O)(c1ccccc1)C(Cc1ccc(Cl)cc1)n1cncn1 +528961,CCNCc1c(O)ccc(Nc2c3ccc(Cl)cc3ncc2)c1,328.12112,[M+H]+,20.0,test,CCNCc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O +528962,CCNCc1c(O)ccc(Nc2c3ccc(Cl)cc3ncc2)c1,328.12112,[M+H]+,20.0,test,CCNCc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O +528963,CCNCc1c(O)ccc(Nc2c3ccc(Cl)cc3ncc2)c1,328.12112,[M+H]+,60.0,test,CCNCc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O +528964,CCNCc1c(O)ccc(Nc2c3ccc(Cl)cc3ncc2)c1,328.12112,[M+H]+,30.0,test,CCNCc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O +528965,CCNCc1c(O)ccc(Nc2c3ccc(Cl)cc3ncc2)c1,328.12112,[M+H]+,20.0,test,CCNCc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O +528966,CN1CCN(C2=Nc3ccccc3Oc3c2cc(Cl)cc3)CC1,328.12112,[M+H]+,20.0,test,CN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1 +528967,CN1CCN(C2=Nc3ccccc3Oc3c2cc(Cl)cc3)CC1,328.12112,[M+H]+,20.0,test,CN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1 +528968,CN1CCN(C2=Nc3ccccc3Oc3c2cc(Cl)cc3)CC1,328.12112,[M+H]+,60.0,test,CN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1 +528969,CN1CCN(C2=Nc3ccccc3Oc3c2cc(Cl)cc3)CC1,328.12112,[M+H]+,30.0,test,CN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1 +528970,CN1CCN(C2=Nc3ccccc3Oc3c2cc(Cl)cc3)CC1,328.12112,[M+H]+,20.0,test,CN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1 +528971,CN1CCN(C2=Nc3ccccc3Oc3c2cc(Cl)cc3)CC1,328.12112,[M+H]+,60.0,test,CN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1 +528972,CN1CCN(C2=Nc3ccccc3Oc3c2cc(Cl)cc3)CC1,328.12112,[M+H]+,30.0,test,CN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1 +528973,CN1CCN(C2=Nc3ccccc3Oc3c2cc(Cl)cc3)CC1,328.12112,[M+H]+,20.0,test,CN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1 +528974,CN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc23)CC1,328.12112,[M+H]+,20.0,test,CN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1 +528975,CN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc23)CC1,328.12112,[M+H]+,20.0,test,CN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1 +528976,CN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc23)CC1,328.12112,[M+H]+,60.0,test,CN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1 +528977,CN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc23)CC1,328.12112,[M+H]+,30.0,test,CN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1 +528978,CN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc23)CC1,328.12112,[M+H]+,20.0,test,CN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1 +528979,CN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc23)CC1,328.12112,[M+H]+,60.0,test,CN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1 +528980,CN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc23)CC1,328.12112,[M+H]+,30.0,test,CN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1 +528981,CN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc23)CC1,328.12112,[M+H]+,20.0,test,CN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1 +528982,CN1CCN(C2=Nc3ccccc3Oc3c2cc(Cl)cc3)CC1,328.12112,[M+H]+,20.0,test,CN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1 +528983,CN1CCN(C2=Nc3ccccc3Oc3c2cc(Cl)cc3)CC1,328.12112,[M+H]+,20.0,test,CN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1 +528984,CN1CCN(C2=Nc3ccccc3Oc3c2cc(Cl)cc3)CC1,328.12112,[M+H]+,30.0,test,CN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1 +528985,CN1CCN(C2=Nc3ccccc3Oc3c2cc(Cl)cc3)CC1,328.12112,[M+H]+,60.0,test,CN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1 +528986,CN1CCN(C2=Nc3ccccc3Oc3c2cc(Cl)cc3)CC1,328.12112,[M+H]+,20.0,test,CN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1 +528987,CN1CCN(C2=Nc3ccccc3Oc3c2cc(Cl)cc3)CC1,328.12112,[M+H]+,45.0,test,CN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1 +528988,CN1CCN(C2=Nc3ccccc3Oc3c2cc(Cl)cc3)CC1,328.12112,[M+H]+,60.0,test,CN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1 +528989,CN1CCN(C2=Nc3ccccc3Oc3c2cc(Cl)cc3)CC1,328.12112,[M+H]+,20.0,test,CN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1 +528990,CCCc1nn(C)c(C(=O)Nc2ccc3ccccc3c2)c1Cl,326.10656,[M-H]-,20.0,test,CCCc1nn(C)c(C(=O)Nc2ccc3ccccc3c2)c1Cl +528991,CCCc1nn(C)c(C(=O)Nc2ccc3ccccc3c2)c1Cl,326.10656,[M-H]-,20.0,test,CCCc1nn(C)c(C(=O)Nc2ccc3ccccc3c2)c1Cl +528992,CCCc1nn(C)c(C(=O)Nc2ccc3ccccc3c2)c1Cl,326.10656,[M-H]-,60.0,test,CCCc1nn(C)c(C(=O)Nc2ccc3ccccc3c2)c1Cl +528993,CCCc1nn(C)c(C(=O)Nc2ccc3ccccc3c2)c1Cl,326.10656,[M-H]-,30.0,test,CCCc1nn(C)c(C(=O)Nc2ccc3ccccc3c2)c1Cl +528994,CCCc1nn(C)c(C(=O)Nc2ccc3ccccc3c2)c1Cl,326.10656,[M-H]-,20.0,test,CCCc1nn(C)c(C(=O)Nc2ccc3ccccc3c2)c1Cl +528995,Cc1cc2cc(CNC(=O)Nc3ccc(Cl)cc3)ccc2n1C,326.10656,[M-H]-,20.0,test,Cc1cc2cc(CNC(=O)Nc3ccc(Cl)cc3)ccc2n1C +528996,Cc1cc2cc(CNC(=O)Nc3ccc(Cl)cc3)ccc2n1C,326.10656,[M-H]-,20.0,test,Cc1cc2cc(CNC(=O)Nc3ccc(Cl)cc3)ccc2n1C +528997,Cc1cc2cc(CNC(=O)Nc3ccc(Cl)cc3)ccc2n1C,326.10656,[M-H]-,60.0,test,Cc1cc2cc(CNC(=O)Nc3ccc(Cl)cc3)ccc2n1C +528998,Cc1cc2cc(CNC(=O)Nc3ccc(Cl)cc3)ccc2n1C,326.10656,[M-H]-,30.0,test,Cc1cc2cc(CNC(=O)Nc3ccc(Cl)cc3)ccc2n1C +528999,Cc1cc2cc(CNC(=O)Nc3ccc(Cl)cc3)ccc2n1C,326.10656,[M-H]-,20.0,test,Cc1cc2cc(CNC(=O)Nc3ccc(Cl)cc3)ccc2n1C +529000,Cc1cc2cc(CNC(=O)Nc3ccc(Cl)cc3)ccc2n1C,372.11204,[M+FA]-,20.0,test,Cc1cc2cc(CNC(=O)Nc3ccc(Cl)cc3)ccc2n1C +529001,Cc1cc2cc(CNC(=O)Nc3ccc(Cl)cc3)ccc2n1C,372.11204,[M+FA]-,20.0,test,Cc1cc2cc(CNC(=O)Nc3ccc(Cl)cc3)ccc2n1C +529002,Cc1cc2cc(CNC(=O)Nc3ccc(Cl)cc3)ccc2n1C,372.11204,[M+FA]-,60.0,test,Cc1cc2cc(CNC(=O)Nc3ccc(Cl)cc3)ccc2n1C +529003,Cc1cc2cc(CNC(=O)Nc3ccc(Cl)cc3)ccc2n1C,372.11204,[M+FA]-,15.0,test,Cc1cc2cc(CNC(=O)Nc3ccc(Cl)cc3)ccc2n1C +529004,Cc1cc2cc(CNC(=O)Nc3ccc(Cl)cc3)ccc2n1C,372.11204,[M+FA]-,20.0,test,Cc1cc2cc(CNC(=O)Nc3ccc(Cl)cc3)ccc2n1C +529005,Cc1cc2cc(CNC(=O)Nc3ccc(Cl)cc3)ccc2n1C,328.12112,[M+H]+,30.0,test,Cc1cc2cc(CNC(=O)Nc3ccc(Cl)cc3)ccc2n1C +529006,Cc1cc2cc(CNC(=O)Nc3ccc(Cl)cc3)ccc2n1C,328.12112,[M+H]+,30.0,test,Cc1cc2cc(CNC(=O)Nc3ccc(Cl)cc3)ccc2n1C +529007,Cc1cc2cc(CNC(=O)Nc3ccc(Cl)cc3)ccc2n1C,328.12112,[M+H]+,60.0,test,Cc1cc2cc(CNC(=O)Nc3ccc(Cl)cc3)ccc2n1C +529008,Cc1cc2cc(CNC(=O)Nc3ccc(Cl)cc3)ccc2n1C,328.12112,[M+H]+,20.0,test,Cc1cc2cc(CNC(=O)Nc3ccc(Cl)cc3)ccc2n1C +529009,Cc1cc2cc(CNC(=O)Nc3ccc(Cl)cc3)ccc2n1C,328.12112,[M+H]+,30.0,test,Cc1cc2cc(CNC(=O)Nc3ccc(Cl)cc3)ccc2n1C +529010,CCCc1nn(C)c(C(=O)Nc2cccc3ccccc23)c1Cl,328.12112,[M+H]+,20.0,test,CCCc1nn(C)c(C(=O)Nc2cccc3ccccc23)c1Cl +529011,CCCc1nn(C)c(C(=O)Nc2cccc3ccccc23)c1Cl,328.12112,[M+H]+,20.0,test,CCCc1nn(C)c(C(=O)Nc2cccc3ccccc23)c1Cl +529012,CCCc1nn(C)c(C(=O)Nc2cccc3ccccc23)c1Cl,328.12112,[M+H]+,45.0,test,CCCc1nn(C)c(C(=O)Nc2cccc3ccccc23)c1Cl +529013,CCCc1nn(C)c(C(=O)Nc2cccc3ccccc23)c1Cl,328.12112,[M+H]+,60.0,test,CCCc1nn(C)c(C(=O)Nc2cccc3ccccc23)c1Cl +529014,CCCc1nn(C)c(C(=O)Nc2cccc3ccccc23)c1Cl,328.12112,[M+H]+,20.0,test,CCCc1nn(C)c(C(=O)Nc2cccc3ccccc23)c1Cl +529015,CCCc1nn(C)c(C(=O)Nc2cccc3ccccc23)c1Cl,328.12112,[M+H]+,45.0,test,CCCc1nn(C)c(C(=O)Nc2cccc3ccccc23)c1Cl +529016,CCCc1nn(C)c(C(=O)Nc2cccc3ccccc23)c1Cl,328.12112,[M+H]+,60.0,test,CCCc1nn(C)c(C(=O)Nc2cccc3ccccc23)c1Cl +529017,CCCc1nn(C)c(C(=O)Nc2cccc3ccccc23)c1Cl,328.12112,[M+H]+,20.0,test,CCCc1nn(C)c(C(=O)Nc2cccc3ccccc23)c1Cl +529018,Cc1ccc(N(C(=O)Nc2ccccc2)C2=NCCC2)cc1Cl,328.12112,[M+H]+,20.0,test,Cc1ccc(N(C(=O)Nc2ccccc2)C2=NCCC2)cc1Cl +529019,Cc1ccc(N(C(=O)Nc2ccccc2)C2=NCCC2)cc1Cl,328.12112,[M+H]+,20.0,test,Cc1ccc(N(C(=O)Nc2ccccc2)C2=NCCC2)cc1Cl +529020,Cc1ccc(N(C(=O)Nc2ccccc2)C2=NCCC2)cc1Cl,328.12112,[M+H]+,60.0,test,Cc1ccc(N(C(=O)Nc2ccccc2)C2=NCCC2)cc1Cl +529021,Cc1ccc(N(C(=O)Nc2ccccc2)C2=NCCC2)cc1Cl,328.12112,[M+H]+,30.0,test,Cc1ccc(N(C(=O)Nc2ccccc2)C2=NCCC2)cc1Cl +529022,Cc1ccc(N(C(=O)Nc2ccccc2)C2=NCCC2)cc1Cl,328.12112,[M+H]+,20.0,test,Cc1ccc(N(C(=O)Nc2ccccc2)C2=NCCC2)cc1Cl +529023,CCCc1nn(C)c(C(=O)Nc2ccc3ccccc3c2)c1Cl,328.12112,[M+H]+,20.0,test,CCCc1nn(C)c(C(=O)Nc2ccc3ccccc3c2)c1Cl +529024,CCCc1nn(C)c(C(=O)Nc2ccc3ccccc3c2)c1Cl,328.12112,[M+H]+,20.0,test,CCCc1nn(C)c(C(=O)Nc2ccc3ccccc3c2)c1Cl +529025,CCCc1nn(C)c(C(=O)Nc2ccc3ccccc3c2)c1Cl,328.12112,[M+H]+,45.0,test,CCCc1nn(C)c(C(=O)Nc2ccc3ccccc3c2)c1Cl +529026,CCCc1nn(C)c(C(=O)Nc2ccc3ccccc3c2)c1Cl,328.12112,[M+H]+,60.0,test,CCCc1nn(C)c(C(=O)Nc2ccc3ccccc3c2)c1Cl +529027,CCCc1nn(C)c(C(=O)Nc2ccc3ccccc3c2)c1Cl,328.12112,[M+H]+,20.0,test,CCCc1nn(C)c(C(=O)Nc2ccc3ccccc3c2)c1Cl +529028,O=C(c1cccc(Cl)c1)N1CCC2CN(c3ccccn3)CC21,328.12112,[M+H]+,20.0,test,O=C(c1cccc(Cl)c1)N1CCC2CN(c3ccccn3)CC21 +529029,O=C(c1cccc(Cl)c1)N1CCC2CN(c3ccccn3)CC21,328.12112,[M+H]+,20.0,test,O=C(c1cccc(Cl)c1)N1CCC2CN(c3ccccn3)CC21 +529030,O=C(c1cccc(Cl)c1)N1CCC2CN(c3ccccn3)CC21,328.12112,[M+H]+,45.0,test,O=C(c1cccc(Cl)c1)N1CCC2CN(c3ccccn3)CC21 +529031,O=C(c1cccc(Cl)c1)N1CCC2CN(c3ccccn3)CC21,328.12112,[M+H]+,60.0,test,O=C(c1cccc(Cl)c1)N1CCC2CN(c3ccccn3)CC21 +529032,O=C(c1cccc(Cl)c1)N1CCC2CN(c3ccccn3)CC21,328.12112,[M+H]+,20.0,test,O=C(c1cccc(Cl)c1)N1CCC2CN(c3ccccn3)CC21 +529033,O=C(c1cccc(Cl)c1)N1CCC2CN(c3ccccn3)CC21,328.12112,[M+H]+,60.0,test,O=C(c1cccc(Cl)c1)N1CCC2CN(c3ccccn3)CC21 +529034,O=C(c1cccc(Cl)c1)N1CCC2CN(c3ccccn3)CC21,328.12112,[M+H]+,45.0,test,O=C(c1cccc(Cl)c1)N1CCC2CN(c3ccccn3)CC21 +529035,O=C(c1cccc(Cl)c1)N1CCC2CN(c3ccccn3)CC21,328.12112,[M+H]+,20.0,test,O=C(c1cccc(Cl)c1)N1CCC2CN(c3ccccn3)CC21 +529036,Cc1ccc(NC(=O)N2CCN(C(=O)c3c(C(F)(F)F)occ3)CC2)cc1,380.12275,[M-H]-,20.0,test,Cc1ccc(NC(=O)N2CCN(C(=O)c3ccoc3C(F)(F)F)CC2)cc1 +529037,Cc1ccc(NC(=O)N2CCN(C(=O)c3c(C(F)(F)F)occ3)CC2)cc1,380.12275,[M-H]-,20.0,test,Cc1ccc(NC(=O)N2CCN(C(=O)c3ccoc3C(F)(F)F)CC2)cc1 +529038,Cc1ccc(NC(=O)N2CCN(C(=O)c3c(C(F)(F)F)occ3)CC2)cc1,380.12275,[M-H]-,60.0,test,Cc1ccc(NC(=O)N2CCN(C(=O)c3ccoc3C(F)(F)F)CC2)cc1 +529039,Cc1ccc(NC(=O)N2CCN(C(=O)c3c(C(F)(F)F)occ3)CC2)cc1,380.12275,[M-H]-,30.0,test,Cc1ccc(NC(=O)N2CCN(C(=O)c3ccoc3C(F)(F)F)CC2)cc1 +529040,Cc1ccc(NC(=O)N2CCN(C(=O)c3c(C(F)(F)F)occ3)CC2)cc1,380.12275,[M-H]-,20.0,test,Cc1ccc(NC(=O)N2CCN(C(=O)c3ccoc3C(F)(F)F)CC2)cc1 +529041,Cc1ccc(NC(=O)N2CCN(C(=O)c3c(C(F)(F)F)occ3)CC2)cc1,380.12275,[M-H]-,60.0,test,Cc1ccc(NC(=O)N2CCN(C(=O)c3ccoc3C(F)(F)F)CC2)cc1 +529042,Cc1ccc(NC(=O)N2CCN(C(=O)c3c(C(F)(F)F)occ3)CC2)cc1,380.12275,[M-H]-,30.0,test,Cc1ccc(NC(=O)N2CCN(C(=O)c3ccoc3C(F)(F)F)CC2)cc1 +529043,Cc1ccc(NC(=O)N2CCN(C(=O)c3c(C(F)(F)F)occ3)CC2)cc1,380.12275,[M-H]-,20.0,test,Cc1ccc(NC(=O)N2CCN(C(=O)c3ccoc3C(F)(F)F)CC2)cc1 +529044,Cc1ccc(NC(=O)N2CCN(C(=O)c3c(C(F)(F)F)occ3)CC2)cc1,416.09943,[M+Cl]-,20.0,test,Cc1ccc(NC(=O)N2CCN(C(=O)c3ccoc3C(F)(F)F)CC2)cc1 +529045,Cc1ccc(NC(=O)N2CCN(C(=O)c3c(C(F)(F)F)occ3)CC2)cc1,416.09943,[M+Cl]-,60.0,test,Cc1ccc(NC(=O)N2CCN(C(=O)c3ccoc3C(F)(F)F)CC2)cc1 +529046,Cc1ccc(NC(=O)N2CCN(C(=O)c3c(C(F)(F)F)occ3)CC2)cc1,416.09943,[M+Cl]-,15.0,test,Cc1ccc(NC(=O)N2CCN(C(=O)c3ccoc3C(F)(F)F)CC2)cc1 +529047,Cc1ccc(NC(=O)N2CCN(C(=O)c3c(C(F)(F)F)occ3)CC2)cc1,416.09943,[M+Cl]-,20.0,test,Cc1ccc(NC(=O)N2CCN(C(=O)c3ccoc3C(F)(F)F)CC2)cc1 +529048,Cc1ccc(NC(=O)N2CCN(C(=O)c3c(C(F)(F)F)occ3)CC2)cc1,426.12823,[M+FA]-,20.0,test,Cc1ccc(NC(=O)N2CCN(C(=O)c3ccoc3C(F)(F)F)CC2)cc1 +529049,Cc1ccc(NC(=O)N2CCN(C(=O)c3c(C(F)(F)F)occ3)CC2)cc1,426.12823,[M+FA]-,20.0,test,Cc1ccc(NC(=O)N2CCN(C(=O)c3ccoc3C(F)(F)F)CC2)cc1 +529050,Cc1ccc(NC(=O)N2CCN(C(=O)c3c(C(F)(F)F)occ3)CC2)cc1,426.12823,[M+FA]-,60.0,test,Cc1ccc(NC(=O)N2CCN(C(=O)c3ccoc3C(F)(F)F)CC2)cc1 +529051,Cc1ccc(NC(=O)N2CCN(C(=O)c3c(C(F)(F)F)occ3)CC2)cc1,426.12823,[M+FA]-,15.0,test,Cc1ccc(NC(=O)N2CCN(C(=O)c3ccoc3C(F)(F)F)CC2)cc1 +529052,Cc1ccc(NC(=O)N2CCN(C(=O)c3c(C(F)(F)F)occ3)CC2)cc1,426.12823,[M+FA]-,20.0,test,Cc1ccc(NC(=O)N2CCN(C(=O)c3ccoc3C(F)(F)F)CC2)cc1 +529053,O=C(NCc1ccc(OC(F)(F)F)cc1)c1cc(N2CCOCC2)cnc1,380.12275,[M-H]-,20.0,test,O=C(NCc1ccc(OC(F)(F)F)cc1)c1cncc(N2CCOCC2)c1 +529054,O=C(NCc1ccc(OC(F)(F)F)cc1)c1cc(N2CCOCC2)cnc1,380.12275,[M-H]-,20.0,test,O=C(NCc1ccc(OC(F)(F)F)cc1)c1cncc(N2CCOCC2)c1 +529055,O=C(NCc1ccc(OC(F)(F)F)cc1)c1cc(N2CCOCC2)cnc1,380.12275,[M-H]-,60.0,test,O=C(NCc1ccc(OC(F)(F)F)cc1)c1cncc(N2CCOCC2)c1 +529056,O=C(NCc1ccc(OC(F)(F)F)cc1)c1cc(N2CCOCC2)cnc1,380.12275,[M-H]-,20.0,test,O=C(NCc1ccc(OC(F)(F)F)cc1)c1cncc(N2CCOCC2)c1 +529057,O=C(NCc1ccc(OC(F)(F)F)cc1)c1cc(N2CCOCC2)cnc1,380.12275,[M-H]-,45.0,test,O=C(NCc1ccc(OC(F)(F)F)cc1)c1cncc(N2CCOCC2)c1 +529058,O=C(NCc1ccc(OC(F)(F)F)cc1)c1cc(N2CCOCC2)cnc1,380.12275,[M-H]-,60.0,test,O=C(NCc1ccc(OC(F)(F)F)cc1)c1cncc(N2CCOCC2)c1 +529059,O=C(NCc1ccc(OC(F)(F)F)cc1)c1cc(N2CCOCC2)cnc1,380.12275,[M-H]-,20.0,test,O=C(NCc1ccc(OC(F)(F)F)cc1)c1cncc(N2CCOCC2)c1 +529060,O=C(NCc1ccc(OC(F)(F)F)cc1)c1cc(N2CCOCC2)cnc1,380.12275,[M-H]-,45.0,test,O=C(NCc1ccc(OC(F)(F)F)cc1)c1cncc(N2CCOCC2)c1 +529061,O=C(NCc1ccc(OC(F)(F)F)cc1)c1cc(N2CCOCC2)cnc1,416.09943,[M+Cl]-,20.0,test,O=C(NCc1ccc(OC(F)(F)F)cc1)c1cncc(N2CCOCC2)c1 +529062,O=C(NCc1ccc(OC(F)(F)F)cc1)c1cc(N2CCOCC2)cnc1,416.09943,[M+Cl]-,60.0,test,O=C(NCc1ccc(OC(F)(F)F)cc1)c1cncc(N2CCOCC2)c1 +529063,O=C(NCc1ccc(OC(F)(F)F)cc1)c1cc(N2CCOCC2)cnc1,416.09943,[M+Cl]-,15.0,test,O=C(NCc1ccc(OC(F)(F)F)cc1)c1cncc(N2CCOCC2)c1 +529064,O=C(NCc1ccc(OC(F)(F)F)cc1)c1cc(N2CCOCC2)cnc1,416.09943,[M+Cl]-,20.0,test,O=C(NCc1ccc(OC(F)(F)F)cc1)c1cncc(N2CCOCC2)c1 +529065,O=C(NCc1ccc(OC(F)(F)F)cc1)c1cc(N2CCOCC2)cnc1,416.09943,[M+Cl]-,60.0,test,O=C(NCc1ccc(OC(F)(F)F)cc1)c1cncc(N2CCOCC2)c1 +529066,O=C(NCc1ccc(OC(F)(F)F)cc1)c1cc(N2CCOCC2)cnc1,416.09943,[M+Cl]-,15.0,test,O=C(NCc1ccc(OC(F)(F)F)cc1)c1cncc(N2CCOCC2)c1 +529067,O=C(NCc1ccc(OC(F)(F)F)cc1)c1cc(N2CCOCC2)cnc1,416.09943,[M+Cl]-,20.0,test,O=C(NCc1ccc(OC(F)(F)F)cc1)c1cncc(N2CCOCC2)c1 +529068,O=C(NCc1ccc(OC(F)(F)F)cc1)c1cc(N2CCOCC2)cnc1,426.12823,[M+FA]-,20.0,test,O=C(NCc1ccc(OC(F)(F)F)cc1)c1cncc(N2CCOCC2)c1 +529069,O=C(NCc1ccc(OC(F)(F)F)cc1)c1cc(N2CCOCC2)cnc1,426.12823,[M+FA]-,20.0,test,O=C(NCc1ccc(OC(F)(F)F)cc1)c1cncc(N2CCOCC2)c1 +529070,O=C(NCc1ccc(OC(F)(F)F)cc1)c1cc(N2CCOCC2)cnc1,426.12823,[M+FA]-,60.0,test,O=C(NCc1ccc(OC(F)(F)F)cc1)c1cncc(N2CCOCC2)c1 +529071,O=C(NCc1ccc(OC(F)(F)F)cc1)c1cc(N2CCOCC2)cnc1,426.12823,[M+FA]-,15.0,test,O=C(NCc1ccc(OC(F)(F)F)cc1)c1cncc(N2CCOCC2)c1 +529072,O=C(NCc1ccc(OC(F)(F)F)cc1)c1cc(N2CCOCC2)cnc1,426.12823,[M+FA]-,20.0,test,O=C(NCc1ccc(OC(F)(F)F)cc1)c1cncc(N2CCOCC2)c1 +529073,O=C(NCc1ccc(OC(F)(F)F)cc1)c1cc(N2CCOCC2)cnc1,426.12823,[M+FA]-,60.0,test,O=C(NCc1ccc(OC(F)(F)F)cc1)c1cncc(N2CCOCC2)c1 +529074,O=C(NCc1ccc(OC(F)(F)F)cc1)c1cc(N2CCOCC2)cnc1,426.12823,[M+FA]-,15.0,test,O=C(NCc1ccc(OC(F)(F)F)cc1)c1cncc(N2CCOCC2)c1 +529075,O=C(NCc1ccc(OC(F)(F)F)cc1)c1cc(N2CCOCC2)cnc1,426.12823,[M+FA]-,20.0,test,O=C(NCc1ccc(OC(F)(F)F)cc1)c1cncc(N2CCOCC2)c1 +529076,O=C(NCc1ccc(OC(F)(F)F)cc1)c1cc(N2CCOCC2)cnc1,382.1373,[M+H]+,20.0,test,O=C(NCc1ccc(OC(F)(F)F)cc1)c1cncc(N2CCOCC2)c1 +529077,O=C(NCc1ccc(OC(F)(F)F)cc1)c1cc(N2CCOCC2)cnc1,382.1373,[M+H]+,20.0,test,O=C(NCc1ccc(OC(F)(F)F)cc1)c1cncc(N2CCOCC2)c1 +529078,O=C(NCc1ccc(OC(F)(F)F)cc1)c1cc(N2CCOCC2)cnc1,382.1373,[M+H]+,60.0,test,O=C(NCc1ccc(OC(F)(F)F)cc1)c1cncc(N2CCOCC2)c1 +529079,O=C(NCc1ccc(OC(F)(F)F)cc1)c1cc(N2CCOCC2)cnc1,382.1373,[M+H]+,20.0,test,O=C(NCc1ccc(OC(F)(F)F)cc1)c1cncc(N2CCOCC2)c1 +529080,O=C(NCc1ccc(OC(F)(F)F)cc1)c1cc(N2CCOCC2)cnc1,382.1373,[M+H]+,60.0,test,O=C(NCc1ccc(OC(F)(F)F)cc1)c1cncc(N2CCOCC2)c1 +529081,O=C(NCc1ccc(OC(F)(F)F)cc1)c1cc(N2CCOCC2)cnc1,382.1373,[M+H]+,20.0,test,O=C(NCc1ccc(OC(F)(F)F)cc1)c1cncc(N2CCOCC2)c1 +529082,Cc1ccc(NC(=O)N2CCN(C(=O)c3c(C(F)(F)F)occ3)CC2)cc1,382.1373,[M+H]+,20.0,test,Cc1ccc(NC(=O)N2CCN(C(=O)c3ccoc3C(F)(F)F)CC2)cc1 +529083,Cc1ccc(NC(=O)N2CCN(C(=O)c3c(C(F)(F)F)occ3)CC2)cc1,382.1373,[M+H]+,20.0,test,Cc1ccc(NC(=O)N2CCN(C(=O)c3ccoc3C(F)(F)F)CC2)cc1 +529084,Cc1ccc(NC(=O)N2CCN(C(=O)c3c(C(F)(F)F)occ3)CC2)cc1,382.1373,[M+H]+,60.0,test,Cc1ccc(NC(=O)N2CCN(C(=O)c3ccoc3C(F)(F)F)CC2)cc1 +529085,Cc1ccc(NC(=O)N2CCN(C(=O)c3c(C(F)(F)F)occ3)CC2)cc1,382.1373,[M+H]+,15.0,test,Cc1ccc(NC(=O)N2CCN(C(=O)c3ccoc3C(F)(F)F)CC2)cc1 +529086,Cc1ccc(NC(=O)N2CCN(C(=O)c3c(C(F)(F)F)occ3)CC2)cc1,382.1373,[M+H]+,20.0,test,Cc1ccc(NC(=O)N2CCN(C(=O)c3ccoc3C(F)(F)F)CC2)cc1 +529087,O=C(Cc1ccc(C(F)(F)F)cc1)N1CC2CN(c3nccs3)CC2C1,382.11954,[M+H]+,20.0,test,O=C(Cc1ccc(C(F)(F)F)cc1)N1CC2CN(c3nccs3)CC2C1 +529088,O=C(Cc1ccc(C(F)(F)F)cc1)N1CC2CN(c3nccs3)CC2C1,382.11954,[M+H]+,20.0,test,O=C(Cc1ccc(C(F)(F)F)cc1)N1CC2CN(c3nccs3)CC2C1 +529089,O=C(Cc1ccc(C(F)(F)F)cc1)N1CC2CN(c3nccs3)CC2C1,382.11954,[M+H]+,45.0,test,O=C(Cc1ccc(C(F)(F)F)cc1)N1CC2CN(c3nccs3)CC2C1 +529090,O=C(Cc1ccc(C(F)(F)F)cc1)N1CC2CN(c3nccs3)CC2C1,382.11954,[M+H]+,60.0,test,O=C(Cc1ccc(C(F)(F)F)cc1)N1CC2CN(c3nccs3)CC2C1 +529091,O=C(Cc1ccc(C(F)(F)F)cc1)N1CC2CN(c3nccs3)CC2C1,382.11954,[M+H]+,20.0,test,O=C(Cc1ccc(C(F)(F)F)cc1)N1CC2CN(c3nccs3)CC2C1 +529092,O=C(Cc1ccc(C(F)(F)F)cc1)N1CC2CN(c3nccs3)CC2C1,382.11954,[M+H]+,60.0,test,O=C(Cc1ccc(C(F)(F)F)cc1)N1CC2CN(c3nccs3)CC2C1 +529093,O=C(Cc1ccc(C(F)(F)F)cc1)N1CC2CN(c3nccs3)CC2C1,382.11954,[M+H]+,20.0,test,O=C(Cc1ccc(C(F)(F)F)cc1)N1CC2CN(c3nccs3)CC2C1 +529094,O=C(Cc1ccc(C(F)(F)F)cc1)N1CC2CN(c3nccs3)CC2C1,382.11954,[M+H]+,45.0,test,O=C(Cc1ccc(C(F)(F)F)cc1)N1CC2CN(c3nccs3)CC2C1 +529095,O=C(Nc1ccncc1)N1CCC(=Cc2ccccc2F)CC1,310.13611,[M-H]-,20.0,test,O=C(Nc1ccncc1)N1CCC(=Cc2ccccc2F)CC1 +529096,O=C(Nc1ccncc1)N1CCC(=Cc2ccccc2F)CC1,310.13611,[M-H]-,20.0,test,O=C(Nc1ccncc1)N1CCC(=Cc2ccccc2F)CC1 +529097,O=C(Nc1ccncc1)N1CCC(=Cc2ccccc2F)CC1,310.13611,[M-H]-,60.0,test,O=C(Nc1ccncc1)N1CCC(=Cc2ccccc2F)CC1 +529098,O=C(Nc1ccncc1)N1CCC(=Cc2ccccc2F)CC1,310.13611,[M-H]-,30.0,test,O=C(Nc1ccncc1)N1CCC(=Cc2ccccc2F)CC1 +529099,O=C(Nc1ccncc1)N1CCC(=Cc2ccccc2F)CC1,310.13611,[M-H]-,20.0,test,O=C(Nc1ccncc1)N1CCC(=Cc2ccccc2F)CC1 +529100,O=C(Nc1ccncc1)N1CCC(=Cc2ccccc2F)CC1,312.15067,[M+H]+,20.0,test,O=C(Nc1ccncc1)N1CCC(=Cc2ccccc2F)CC1 +529101,O=C(Nc1ccncc1)N1CCC(=Cc2ccccc2F)CC1,312.15067,[M+H]+,20.0,test,O=C(Nc1ccncc1)N1CCC(=Cc2ccccc2F)CC1 +529102,O=C(Nc1ccncc1)N1CCC(=Cc2ccccc2F)CC1,312.15067,[M+H]+,60.0,test,O=C(Nc1ccncc1)N1CCC(=Cc2ccccc2F)CC1 +529103,O=C(Nc1ccncc1)N1CCC(=Cc2ccccc2F)CC1,312.15067,[M+H]+,30.0,test,O=C(Nc1ccncc1)N1CCC(=Cc2ccccc2F)CC1 +529104,O=C(Nc1ccncc1)N1CCC(=Cc2ccccc2F)CC1,312.15067,[M+H]+,20.0,test,O=C(Nc1ccncc1)N1CCC(=Cc2ccccc2F)CC1 +529105,O=C(Nc1ccncc1)N1CCC(=Cc2ccccc2F)CC1,312.15067,[M+H]+,60.0,test,O=C(Nc1ccncc1)N1CCC(=Cc2ccccc2F)CC1 +529106,O=C(Nc1ccncc1)N1CCC(=Cc2ccccc2F)CC1,312.15067,[M+H]+,30.0,test,O=C(Nc1ccncc1)N1CCC(=Cc2ccccc2F)CC1 +529107,O=C(Nc1ccncc1)N1CCC(=Cc2ccccc2F)CC1,312.15067,[M+H]+,20.0,test,O=C(Nc1ccncc1)N1CCC(=Cc2ccccc2F)CC1 +529108,Cc1cc(NC(=O)N(C2=NCCC2)c2cc(F)ccc2)ccc1,312.15067,[M+H]+,20.0,test,Cc1cccc(NC(=O)N(C2=NCCC2)c2cccc(F)c2)c1 +529109,Cc1cc(NC(=O)N(C2=NCCC2)c2cc(F)ccc2)ccc1,312.15067,[M+H]+,20.0,test,Cc1cccc(NC(=O)N(C2=NCCC2)c2cccc(F)c2)c1 +529110,Cc1cc(NC(=O)N(C2=NCCC2)c2cc(F)ccc2)ccc1,312.15067,[M+H]+,60.0,test,Cc1cccc(NC(=O)N(C2=NCCC2)c2cccc(F)c2)c1 +529111,Cc1cc(NC(=O)N(C2=NCCC2)c2cc(F)ccc2)ccc1,312.15067,[M+H]+,30.0,test,Cc1cccc(NC(=O)N(C2=NCCC2)c2cccc(F)c2)c1 +529112,Cc1cc(NC(=O)N(C2=NCCC2)c2cc(F)ccc2)ccc1,312.15067,[M+H]+,20.0,test,Cc1cccc(NC(=O)N(C2=NCCC2)c2cccc(F)c2)c1 +529113,Cc1cc(NC(=O)N(C2=NCCC2)c2cc(F)ccc2)ccc1,312.15067,[M+H]+,60.0,test,Cc1cccc(NC(=O)N(C2=NCCC2)c2cccc(F)c2)c1 +529114,Cc1cc(NC(=O)N(C2=NCCC2)c2cc(F)ccc2)ccc1,312.15067,[M+H]+,30.0,test,Cc1cccc(NC(=O)N(C2=NCCC2)c2cccc(F)c2)c1 +529115,Cc1cc(NC(=O)N(C2=NCCC2)c2cc(F)ccc2)ccc1,312.15067,[M+H]+,20.0,test,Cc1cccc(NC(=O)N(C2=NCCC2)c2cccc(F)c2)c1 +529116,Cc1ccc2nc(C)c(C(=O)N(C)Cc3ccc(F)cc3)n2c1,312.15067,[M+H]+,20.0,test,Cc1ccc2nc(C)c(C(=O)N(C)Cc3ccc(F)cc3)n2c1 +529117,Cc1ccc2nc(C)c(C(=O)N(C)Cc3ccc(F)cc3)n2c1,312.15067,[M+H]+,20.0,test,Cc1ccc2nc(C)c(C(=O)N(C)Cc3ccc(F)cc3)n2c1 +529118,Cc1ccc2nc(C)c(C(=O)N(C)Cc3ccc(F)cc3)n2c1,312.15067,[M+H]+,45.0,test,Cc1ccc2nc(C)c(C(=O)N(C)Cc3ccc(F)cc3)n2c1 +529119,Cc1ccc2nc(C)c(C(=O)N(C)Cc3ccc(F)cc3)n2c1,312.15067,[M+H]+,60.0,test,Cc1ccc2nc(C)c(C(=O)N(C)Cc3ccc(F)cc3)n2c1 +529120,Cc1ccc2nc(C)c(C(=O)N(C)Cc3ccc(F)cc3)n2c1,312.15067,[M+H]+,20.0,test,Cc1ccc2nc(C)c(C(=O)N(C)Cc3ccc(F)cc3)n2c1 +529121,Cc1ccc2nc(C)c(C(=O)N(C)Cc3ccc(F)cc3)n2c1,312.15067,[M+H]+,60.0,test,Cc1ccc2nc(C)c(C(=O)N(C)Cc3ccc(F)cc3)n2c1 +529122,Cc1cccc(NC(=O)N(C2=NCCC2)c2cccc(F)c2)c1,312.15067,[M+H]+,20.0,test,Cc1cccc(NC(=O)N(C2=NCCC2)c2cccc(F)c2)c1 +529123,Cc1cccc(NC(=O)N(C2=NCCC2)c2cccc(F)c2)c1,312.15067,[M+H]+,20.0,test,Cc1cccc(NC(=O)N(C2=NCCC2)c2cccc(F)c2)c1 +529124,Cc1cccc(NC(=O)N(C2=NCCC2)c2cccc(F)c2)c1,312.15067,[M+H]+,30.0,test,Cc1cccc(NC(=O)N(C2=NCCC2)c2cccc(F)c2)c1 +529125,Cc1cccc(NC(=O)N(C2=NCCC2)c2cccc(F)c2)c1,312.15067,[M+H]+,60.0,test,Cc1cccc(NC(=O)N(C2=NCCC2)c2cccc(F)c2)c1 +529126,Cc1cccc(NC(=O)N(C2=NCCC2)c2cccc(F)c2)c1,312.15067,[M+H]+,15.0,test,Cc1cccc(NC(=O)N(C2=NCCC2)c2cccc(F)c2)c1 +529127,Cc1cccc(NC(=O)N(C2=NCCC2)c2cccc(F)c2)c1,312.15067,[M+H]+,20.0,test,Cc1cccc(NC(=O)N(C2=NCCC2)c2cccc(F)c2)c1 +529128,Cc1cccc(NC(=O)N(C2=NCCC2)c2cccc(F)c2)c1,312.15067,[M+H]+,60.0,test,Cc1cccc(NC(=O)N(C2=NCCC2)c2cccc(F)c2)c1 +529129,Cc1cccc(NC(=O)N(C2=NCCC2)c2cccc(F)c2)c1,312.15067,[M+H]+,20.0,test,Cc1cccc(NC(=O)N(C2=NCCC2)c2cccc(F)c2)c1 +529130,CC(C)Nc1ncnc(-c2csc(N(C)C(=O)c3ccc(F)cc3)n2)c1,372.12888,[M+H]+,20.0,test,CC(C)Nc1cc(-c2csc(N(C)C(=O)c3ccc(F)cc3)n2)ncn1 +529131,CC(C)Nc1ncnc(-c2csc(N(C)C(=O)c3ccc(F)cc3)n2)c1,372.12888,[M+H]+,20.0,test,CC(C)Nc1cc(-c2csc(N(C)C(=O)c3ccc(F)cc3)n2)ncn1 +529132,CC(C)Nc1ncnc(-c2csc(N(C)C(=O)c3ccc(F)cc3)n2)c1,372.12888,[M+H]+,60.0,test,CC(C)Nc1cc(-c2csc(N(C)C(=O)c3ccc(F)cc3)n2)ncn1 +529133,CC(C)Nc1ncnc(-c2csc(N(C)C(=O)c3ccc(F)cc3)n2)c1,372.12888,[M+H]+,20.0,test,CC(C)Nc1cc(-c2csc(N(C)C(=O)c3ccc(F)cc3)n2)ncn1 +529134,CC(C)Nc1ncnc(-c2csc(N(C)C(=O)c3ccc(F)cc3)n2)c1,372.12888,[M+H]+,45.0,test,CC(C)Nc1cc(-c2csc(N(C)C(=O)c3ccc(F)cc3)n2)ncn1 +529135,COC(=O)c1coc(Cn2cnc3c(c4c(CC(C)CC4)s3)c2=O)c1,359.106,[M+H]+,20.0,test,COC(=O)c1coc(Cn2cnc3sc4c(c3c2=O)CCC(C)C4)c1 +529136,COC(=O)c1coc(Cn2cnc3c(c4c(CC(C)CC4)s3)c2=O)c1,359.106,[M+H]+,20.0,test,COC(=O)c1coc(Cn2cnc3sc4c(c3c2=O)CCC(C)C4)c1 +529137,COC(=O)c1coc(Cn2cnc3c(c4c(CC(C)CC4)s3)c2=O)c1,359.106,[M+H]+,60.0,test,COC(=O)c1coc(Cn2cnc3sc4c(c3c2=O)CCC(C)C4)c1 +529138,COC(=O)c1coc(Cn2cnc3c(c4c(CC(C)CC4)s3)c2=O)c1,359.106,[M+H]+,30.0,test,COC(=O)c1coc(Cn2cnc3sc4c(c3c2=O)CCC(C)C4)c1 +529139,COC(=O)c1coc(Cn2cnc3c(c4c(CC(C)CC4)s3)c2=O)c1,359.106,[M+H]+,20.0,test,COC(=O)c1coc(Cn2cnc3sc4c(c3c2=O)CCC(C)C4)c1 +529140,COC(=O)c1coc(Cn2cnc3c(c4c(CC(C)CC4)s3)c2=O)c1,359.106,[M+H]+,60.0,test,COC(=O)c1coc(Cn2cnc3sc4c(c3c2=O)CCC(C)C4)c1 +529141,COC(=O)c1coc(Cn2cnc3c(c4c(CC(C)CC4)s3)c2=O)c1,359.106,[M+H]+,30.0,test,COC(=O)c1coc(Cn2cnc3sc4c(c3c2=O)CCC(C)C4)c1 +529142,COC(=O)c1coc(Cn2cnc3c(c4c(CC(C)CC4)s3)c2=O)c1,359.106,[M+H]+,20.0,test,COC(=O)c1coc(Cn2cnc3sc4c(c3c2=O)CCC(C)C4)c1 +529143,CC(Cc1ccccc1)NC(=O)CN1C(=O)c2ccccc2S1(=O)=O,357.09145,[M-H]-,20.0,test,CC(Cc1ccccc1)NC(=O)CN1C(=O)c2ccccc2S1(=O)=O +529144,CC(Cc1ccccc1)NC(=O)CN1C(=O)c2ccccc2S1(=O)=O,357.09145,[M-H]-,20.0,test,CC(Cc1ccccc1)NC(=O)CN1C(=O)c2ccccc2S1(=O)=O +529145,CC(Cc1ccccc1)NC(=O)CN1C(=O)c2ccccc2S1(=O)=O,357.09145,[M-H]-,60.0,test,CC(Cc1ccccc1)NC(=O)CN1C(=O)c2ccccc2S1(=O)=O +529146,CC(Cc1ccccc1)NC(=O)CN1C(=O)c2ccccc2S1(=O)=O,357.09145,[M-H]-,15.0,test,CC(Cc1ccccc1)NC(=O)CN1C(=O)c2ccccc2S1(=O)=O +529147,CC(Cc1ccccc1)NC(=O)CN1C(=O)c2ccccc2S1(=O)=O,357.09145,[M-H]-,20.0,test,CC(Cc1ccccc1)NC(=O)CN1C(=O)c2ccccc2S1(=O)=O +529148,COC(=O)c1ccc(CSc2ncc(CO)n2Cc2ccccc2)o1,359.106,[M+H]+,20.0,test,COC(=O)c1ccc(CSc2ncc(CO)n2Cc2ccccc2)o1 +529149,COC(=O)c1ccc(CSc2ncc(CO)n2Cc2ccccc2)o1,359.106,[M+H]+,20.0,test,COC(=O)c1ccc(CSc2ncc(CO)n2Cc2ccccc2)o1 +529150,COC(=O)c1ccc(CSc2ncc(CO)n2Cc2ccccc2)o1,359.106,[M+H]+,60.0,test,COC(=O)c1ccc(CSc2ncc(CO)n2Cc2ccccc2)o1 +529151,COC(=O)c1ccc(CSc2ncc(CO)n2Cc2ccccc2)o1,359.106,[M+H]+,30.0,test,COC(=O)c1ccc(CSc2ncc(CO)n2Cc2ccccc2)o1 +529152,COC(=O)c1ccc(CSc2ncc(CO)n2Cc2ccccc2)o1,359.106,[M+H]+,20.0,test,COC(=O)c1ccc(CSc2ncc(CO)n2Cc2ccccc2)o1 +529153,COC(=O)c1ccc(CSc2ncc(CO)n2Cc2ccccc2)o1,381.08795,[M+Na]+,20.0,test,COC(=O)c1ccc(CSc2ncc(CO)n2Cc2ccccc2)o1 +529154,COC(=O)c1ccc(CSc2ncc(CO)n2Cc2ccccc2)o1,381.08795,[M+Na]+,20.0,test,COC(=O)c1ccc(CSc2ncc(CO)n2Cc2ccccc2)o1 +529155,COC(=O)c1ccc(CSc2ncc(CO)n2Cc2ccccc2)o1,381.08795,[M+Na]+,60.0,test,COC(=O)c1ccc(CSc2ncc(CO)n2Cc2ccccc2)o1 +529156,COC(=O)c1ccc(CSc2ncc(CO)n2Cc2ccccc2)o1,381.08795,[M+Na]+,30.0,test,COC(=O)c1ccc(CSc2ncc(CO)n2Cc2ccccc2)o1 +529157,COC(=O)c1ccc(CSc2ncc(CO)n2Cc2ccccc2)o1,381.08795,[M+Na]+,20.0,test,COC(=O)c1ccc(CSc2ncc(CO)n2Cc2ccccc2)o1 +529158,CC(Cc1ccccc1)NC(=O)CN1C(=O)c2ccccc2S1(=O)=O,359.106,[M+H]+,20.0,test,CC(Cc1ccccc1)NC(=O)CN1C(=O)c2ccccc2S1(=O)=O +529159,CC(Cc1ccccc1)NC(=O)CN1C(=O)c2ccccc2S1(=O)=O,359.106,[M+H]+,20.0,test,CC(Cc1ccccc1)NC(=O)CN1C(=O)c2ccccc2S1(=O)=O +529160,CC(Cc1ccccc1)NC(=O)CN1C(=O)c2ccccc2S1(=O)=O,359.106,[M+H]+,60.0,test,CC(Cc1ccccc1)NC(=O)CN1C(=O)c2ccccc2S1(=O)=O +529161,CC(Cc1ccccc1)NC(=O)CN1C(=O)c2ccccc2S1(=O)=O,359.106,[M+H]+,30.0,test,CC(Cc1ccccc1)NC(=O)CN1C(=O)c2ccccc2S1(=O)=O +529162,CC(Cc1ccccc1)NC(=O)CN1C(=O)c2ccccc2S1(=O)=O,359.106,[M+H]+,20.0,test,CC(Cc1ccccc1)NC(=O)CN1C(=O)c2ccccc2S1(=O)=O +529163,CC(Cc1ccccc1)NC(=O)CN1C(=O)c2ccccc2S1(=O)=O,359.106,[M+H]+,60.0,test,CC(Cc1ccccc1)NC(=O)CN1C(=O)c2ccccc2S1(=O)=O +529164,CC(Cc1ccccc1)NC(=O)CN1C(=O)c2ccccc2S1(=O)=O,359.106,[M+H]+,30.0,test,CC(Cc1ccccc1)NC(=O)CN1C(=O)c2ccccc2S1(=O)=O +529165,CC(Cc1ccccc1)NC(=O)CN1C(=O)c2ccccc2S1(=O)=O,359.106,[M+H]+,20.0,test,CC(Cc1ccccc1)NC(=O)CN1C(=O)c2ccccc2S1(=O)=O +529166,Cc1nn(-c2ccccc2)c2c1cc(NC(=O)C1(O)CCOC1)cn2,337.13061,[M-H]-,20.0,test,Cc1nn(-c2ccccc2)c2ncc(NC(=O)C3(O)CCOC3)cc12 +529167,Cc1nn(-c2ccccc2)c2c1cc(NC(=O)C1(O)CCOC1)cn2,337.13061,[M-H]-,20.0,test,Cc1nn(-c2ccccc2)c2ncc(NC(=O)C3(O)CCOC3)cc12 +529168,Cc1nn(-c2ccccc2)c2c1cc(NC(=O)C1(O)CCOC1)cn2,337.13061,[M-H]-,60.0,test,Cc1nn(-c2ccccc2)c2ncc(NC(=O)C3(O)CCOC3)cc12 +529169,Cc1nn(-c2ccccc2)c2c1cc(NC(=O)C1(O)CCOC1)cn2,337.13061,[M-H]-,20.0,test,Cc1nn(-c2ccccc2)c2ncc(NC(=O)C3(O)CCOC3)cc12 +529170,Cc1nn(-c2ccccc2)c2c1cc(NC(=O)C1(O)CCOC1)cn2,337.13061,[M-H]-,45.0,test,Cc1nn(-c2ccccc2)c2ncc(NC(=O)C3(O)CCOC3)cc12 +529171,Cc1nn(-c2ccccc2)c2c1cc(NC(=O)C1(O)CCOC1)cn2,337.13061,[M-H]-,60.0,test,Cc1nn(-c2ccccc2)c2ncc(NC(=O)C3(O)CCOC3)cc12 +529172,Cc1nn(-c2ccccc2)c2c1cc(NC(=O)C1(O)CCOC1)cn2,337.13061,[M-H]-,20.0,test,Cc1nn(-c2ccccc2)c2ncc(NC(=O)C3(O)CCOC3)cc12 +529173,Cc1nn(-c2ccccc2)c2c1cc(NC(=O)C1(O)CCOC1)cn2,337.13061,[M-H]-,45.0,test,Cc1nn(-c2ccccc2)c2ncc(NC(=O)C3(O)CCOC3)cc12 +529174,Cc1nn(-c2ccccc2)c2c1cc(NC(=O)C1(O)CCOC1)cn2,373.10729,[M+Cl]-,20.0,test,Cc1nn(-c2ccccc2)c2ncc(NC(=O)C3(O)CCOC3)cc12 +529175,Cc1nn(-c2ccccc2)c2c1cc(NC(=O)C1(O)CCOC1)cn2,373.10729,[M+Cl]-,20.0,test,Cc1nn(-c2ccccc2)c2ncc(NC(=O)C3(O)CCOC3)cc12 +529176,Cc1nn(-c2ccccc2)c2c1cc(NC(=O)C1(O)CCOC1)cn2,373.10729,[M+Cl]-,60.0,test,Cc1nn(-c2ccccc2)c2ncc(NC(=O)C3(O)CCOC3)cc12 +529177,Cc1nn(-c2ccccc2)c2c1cc(NC(=O)C1(O)CCOC1)cn2,373.10729,[M+Cl]-,15.0,test,Cc1nn(-c2ccccc2)c2ncc(NC(=O)C3(O)CCOC3)cc12 +529178,Cc1nn(-c2ccccc2)c2c1cc(NC(=O)C1(O)CCOC1)cn2,373.10729,[M+Cl]-,20.0,test,Cc1nn(-c2ccccc2)c2ncc(NC(=O)C3(O)CCOC3)cc12 +529179,CCOc1c(OC)cc(C(=O)Nc2cccc(-c3ncn[nH]3)c2)cc1,337.13061,[M-H]-,20.0,test,CCOc1ccc(C(=O)Nc2cccc(-c3ncn[nH]3)c2)cc1OC +529180,CCOc1c(OC)cc(C(=O)Nc2cccc(-c3ncn[nH]3)c2)cc1,337.13061,[M-H]-,20.0,test,CCOc1ccc(C(=O)Nc2cccc(-c3ncn[nH]3)c2)cc1OC +529181,CCOc1c(OC)cc(C(=O)Nc2cccc(-c3ncn[nH]3)c2)cc1,337.13061,[M-H]-,60.0,test,CCOc1ccc(C(=O)Nc2cccc(-c3ncn[nH]3)c2)cc1OC +529182,CCOc1c(OC)cc(C(=O)Nc2cccc(-c3ncn[nH]3)c2)cc1,337.13061,[M-H]-,30.0,test,CCOc1ccc(C(=O)Nc2cccc(-c3ncn[nH]3)c2)cc1OC +529183,CCOc1c(OC)cc(C(=O)Nc2cccc(-c3ncn[nH]3)c2)cc1,337.13061,[M-H]-,20.0,test,CCOc1ccc(C(=O)Nc2cccc(-c3ncn[nH]3)c2)cc1OC +529184,CCOc1c(OC)cc(C(=O)Nc2cccc(-c3ncn[nH]3)c2)cc1,337.13061,[M-H]-,60.0,test,CCOc1ccc(C(=O)Nc2cccc(-c3ncn[nH]3)c2)cc1OC +529185,CCOc1c(OC)cc(C(=O)Nc2cccc(-c3ncn[nH]3)c2)cc1,337.13061,[M-H]-,30.0,test,CCOc1ccc(C(=O)Nc2cccc(-c3ncn[nH]3)c2)cc1OC +529186,CCOc1c(OC)cc(C(=O)Nc2cccc(-c3ncn[nH]3)c2)cc1,337.13061,[M-H]-,20.0,test,CCOc1ccc(C(=O)Nc2cccc(-c3ncn[nH]3)c2)cc1OC +529187,CCOc1c(OC)cc(C(=O)Nc2cccc(-c3ncn[nH]3)c2)cc1,373.10729,[M+Cl]-,20.0,test,CCOc1ccc(C(=O)Nc2cccc(-c3ncn[nH]3)c2)cc1OC +529188,CCOc1c(OC)cc(C(=O)Nc2cccc(-c3ncn[nH]3)c2)cc1,373.10729,[M+Cl]-,20.0,test,CCOc1ccc(C(=O)Nc2cccc(-c3ncn[nH]3)c2)cc1OC +529189,CCOc1c(OC)cc(C(=O)Nc2cccc(-c3ncn[nH]3)c2)cc1,373.10729,[M+Cl]-,60.0,test,CCOc1ccc(C(=O)Nc2cccc(-c3ncn[nH]3)c2)cc1OC +529190,CCOc1c(OC)cc(C(=O)Nc2cccc(-c3ncn[nH]3)c2)cc1,373.10729,[M+Cl]-,15.0,test,CCOc1ccc(C(=O)Nc2cccc(-c3ncn[nH]3)c2)cc1OC +529191,CCOc1c(OC)cc(C(=O)Nc2cccc(-c3ncn[nH]3)c2)cc1,373.10729,[M+Cl]-,20.0,test,CCOc1ccc(C(=O)Nc2cccc(-c3ncn[nH]3)c2)cc1OC +529192,CCOc1c(OC)cc(C(=O)Nc2cccc(-c3ncn[nH]3)c2)cc1,383.13609,[M+FA]-,20.0,test,CCOc1ccc(C(=O)Nc2cccc(-c3ncn[nH]3)c2)cc1OC +529193,CCOc1c(OC)cc(C(=O)Nc2cccc(-c3ncn[nH]3)c2)cc1,383.13609,[M+FA]-,20.0,test,CCOc1ccc(C(=O)Nc2cccc(-c3ncn[nH]3)c2)cc1OC +529194,CCOc1c(OC)cc(C(=O)Nc2cccc(-c3ncn[nH]3)c2)cc1,383.13609,[M+FA]-,60.0,test,CCOc1ccc(C(=O)Nc2cccc(-c3ncn[nH]3)c2)cc1OC +529195,CCOc1c(OC)cc(C(=O)Nc2cccc(-c3ncn[nH]3)c2)cc1,383.13609,[M+FA]-,15.0,test,CCOc1ccc(C(=O)Nc2cccc(-c3ncn[nH]3)c2)cc1OC +529196,CCOc1c(OC)cc(C(=O)Nc2cccc(-c3ncn[nH]3)c2)cc1,383.13609,[M+FA]-,20.0,test,CCOc1ccc(C(=O)Nc2cccc(-c3ncn[nH]3)c2)cc1OC +529197,O=C(NCC1(C(O)c2ccccc2)CC1)c1c[nH]n2c(=O)ccnc12,337.13061,[M-H]-,20.0,test,O=C(NCC1(C(O)c2ccccc2)CC1)c1c[nH]n2c(=O)ccnc12 +529198,O=C(NCC1(C(O)c2ccccc2)CC1)c1c[nH]n2c(=O)ccnc12,337.13061,[M-H]-,20.0,test,O=C(NCC1(C(O)c2ccccc2)CC1)c1c[nH]n2c(=O)ccnc12 +529199,O=C(NCC1(C(O)c2ccccc2)CC1)c1c[nH]n2c(=O)ccnc12,337.13061,[M-H]-,60.0,test,O=C(NCC1(C(O)c2ccccc2)CC1)c1c[nH]n2c(=O)ccnc12 +529200,O=C(NCC1(C(O)c2ccccc2)CC1)c1c[nH]n2c(=O)ccnc12,337.13061,[M-H]-,20.0,test,O=C(NCC1(C(O)c2ccccc2)CC1)c1c[nH]n2c(=O)ccnc12 +529201,O=C(NCC1(C(O)c2ccccc2)CC1)c1c[nH]n2c(=O)ccnc12,337.13061,[M-H]-,45.0,test,O=C(NCC1(C(O)c2ccccc2)CC1)c1c[nH]n2c(=O)ccnc12 +529202,O=C(NCC1(C(O)c2ccccc2)CC1)c1c[nH]n2c(=O)ccnc12,337.13061,[M-H]-,60.0,test,O=C(NCC1(C(O)c2ccccc2)CC1)c1c[nH]n2c(=O)ccnc12 +529203,O=C(NCC1(C(O)c2ccccc2)CC1)c1c[nH]n2c(=O)ccnc12,337.13061,[M-H]-,20.0,test,O=C(NCC1(C(O)c2ccccc2)CC1)c1c[nH]n2c(=O)ccnc12 +529204,Cc1nc2c(C(=O)NCC(C(=O)O)c3ccccc3)cnn2c(C)c1,337.13061,[M-H]-,20.0,test,Cc1cc(C)n2ncc(C(=O)NCC(C(=O)O)c3ccccc3)c2n1 +529205,Cc1nc2c(C(=O)NCC(C(=O)O)c3ccccc3)cnn2c(C)c1,337.13061,[M-H]-,20.0,test,Cc1cc(C)n2ncc(C(=O)NCC(C(=O)O)c3ccccc3)c2n1 +529206,Cc1nc2c(C(=O)NCC(C(=O)O)c3ccccc3)cnn2c(C)c1,337.13061,[M-H]-,60.0,test,Cc1cc(C)n2ncc(C(=O)NCC(C(=O)O)c3ccccc3)c2n1 +529207,Cc1nc2c(C(=O)NCC(C(=O)O)c3ccccc3)cnn2c(C)c1,337.13061,[M-H]-,15.0,test,Cc1cc(C)n2ncc(C(=O)NCC(C(=O)O)c3ccccc3)c2n1 +529208,Cc1nc2c(C(=O)NCC(C(=O)O)c3ccccc3)cnn2c(C)c1,337.13061,[M-H]-,20.0,test,Cc1cc(C)n2ncc(C(=O)NCC(C(=O)O)c3ccccc3)c2n1 +529209,CC(C)C(NC(=O)c1ncc(C(=O)O)cc1)c1nc2ccccc2[nH]1,337.13061,[M-H]-,20.0,test,CC(C)C(NC(=O)c1ccc(C(=O)O)cn1)c1nc2ccccc2[nH]1 +529210,CC(C)C(NC(=O)c1ncc(C(=O)O)cc1)c1nc2ccccc2[nH]1,337.13061,[M-H]-,20.0,test,CC(C)C(NC(=O)c1ccc(C(=O)O)cn1)c1nc2ccccc2[nH]1 +529211,CC(C)C(NC(=O)c1ncc(C(=O)O)cc1)c1nc2ccccc2[nH]1,337.13061,[M-H]-,60.0,test,CC(C)C(NC(=O)c1ccc(C(=O)O)cn1)c1nc2ccccc2[nH]1 +529212,CC(C)C(NC(=O)c1ncc(C(=O)O)cc1)c1nc2ccccc2[nH]1,337.13061,[M-H]-,30.0,test,CC(C)C(NC(=O)c1ccc(C(=O)O)cn1)c1nc2ccccc2[nH]1 +529213,CC(C)C(NC(=O)c1ncc(C(=O)O)cc1)c1nc2ccccc2[nH]1,337.13061,[M-H]-,20.0,test,CC(C)C(NC(=O)c1ccc(C(=O)O)cn1)c1nc2ccccc2[nH]1 +529214,CC(C)C(NC(=O)c1ncc(C(=O)O)cc1)c1nc2ccccc2[nH]1,337.13061,[M-H]-,60.0,test,CC(C)C(NC(=O)c1ccc(C(=O)O)cn1)c1nc2ccccc2[nH]1 +529215,CC(C)C(NC(=O)c1ncc(C(=O)O)cc1)c1nc2ccccc2[nH]1,337.13061,[M-H]-,30.0,test,CC(C)C(NC(=O)c1ccc(C(=O)O)cn1)c1nc2ccccc2[nH]1 +529216,CC(C)C(NC(=O)c1ncc(C(=O)O)cc1)c1nc2ccccc2[nH]1,337.13061,[M-H]-,20.0,test,CC(C)C(NC(=O)c1ccc(C(=O)O)cn1)c1nc2ccccc2[nH]1 +529217,COc1cc2c(C(=O)NC(Cc3ccccc3)C(N)=O)cnn2cc1,337.13061,[M-H]-,20.0,test,COc1ccn2ncc(C(=O)NC(Cc3ccccc3)C(N)=O)c2c1 +529218,COc1cc2c(C(=O)NC(Cc3ccccc3)C(N)=O)cnn2cc1,337.13061,[M-H]-,20.0,test,COc1ccn2ncc(C(=O)NC(Cc3ccccc3)C(N)=O)c2c1 +529219,COc1cc2c(C(=O)NC(Cc3ccccc3)C(N)=O)cnn2cc1,337.13061,[M-H]-,60.0,test,COc1ccn2ncc(C(=O)NC(Cc3ccccc3)C(N)=O)c2c1 +529220,COc1cc2c(C(=O)NC(Cc3ccccc3)C(N)=O)cnn2cc1,337.13061,[M-H]-,30.0,test,COc1ccn2ncc(C(=O)NC(Cc3ccccc3)C(N)=O)c2c1 +529221,COc1cc2c(C(=O)NC(Cc3ccccc3)C(N)=O)cnn2cc1,337.13061,[M-H]-,20.0,test,COc1ccn2ncc(C(=O)NC(Cc3ccccc3)C(N)=O)c2c1 +529222,COc1cc2c(C(=O)NC(Cc3ccccc3)C(N)=O)cnn2cc1,383.13609,[M+FA]-,20.0,test,COc1ccn2ncc(C(=O)NC(Cc3ccccc3)C(N)=O)c2c1 +529223,COc1cc2c(C(=O)NC(Cc3ccccc3)C(N)=O)cnn2cc1,383.13609,[M+FA]-,20.0,test,COc1ccn2ncc(C(=O)NC(Cc3ccccc3)C(N)=O)c2c1 +529224,COc1cc2c(C(=O)NC(Cc3ccccc3)C(N)=O)cnn2cc1,383.13609,[M+FA]-,60.0,test,COc1ccn2ncc(C(=O)NC(Cc3ccccc3)C(N)=O)c2c1 +529225,COc1cc2c(C(=O)NC(Cc3ccccc3)C(N)=O)cnn2cc1,383.13609,[M+FA]-,15.0,test,COc1ccn2ncc(C(=O)NC(Cc3ccccc3)C(N)=O)c2c1 +529226,COc1cc2c(C(=O)NC(Cc3ccccc3)C(N)=O)cnn2cc1,383.13609,[M+FA]-,20.0,test,COc1ccn2ncc(C(=O)NC(Cc3ccccc3)C(N)=O)c2c1 +529227,CCN(Cc1cc2c(cc1)OCCO2)C(=O)c1cnc2nc[nH]c2c1,337.13061,[M-H]-,20.0,test,CCN(Cc1ccc2c(c1)OCCO2)C(=O)c1cnc2nc[nH]c2c1 +529228,CCN(Cc1cc2c(cc1)OCCO2)C(=O)c1cnc2nc[nH]c2c1,337.13061,[M-H]-,20.0,test,CCN(Cc1ccc2c(c1)OCCO2)C(=O)c1cnc2nc[nH]c2c1 +529229,CCN(Cc1cc2c(cc1)OCCO2)C(=O)c1cnc2nc[nH]c2c1,337.13061,[M-H]-,60.0,test,CCN(Cc1ccc2c(c1)OCCO2)C(=O)c1cnc2nc[nH]c2c1 +529230,CCN(Cc1cc2c(cc1)OCCO2)C(=O)c1cnc2nc[nH]c2c1,337.13061,[M-H]-,20.0,test,CCN(Cc1ccc2c(c1)OCCO2)C(=O)c1cnc2nc[nH]c2c1 +529231,CCN(Cc1cc2c(cc1)OCCO2)C(=O)c1cnc2nc[nH]c2c1,337.13061,[M-H]-,45.0,test,CCN(Cc1ccc2c(c1)OCCO2)C(=O)c1cnc2nc[nH]c2c1 +529232,CCN(Cc1cc2c(cc1)OCCO2)C(=O)c1cnc2nc[nH]c2c1,337.13061,[M-H]-,60.0,test,CCN(Cc1ccc2c(c1)OCCO2)C(=O)c1cnc2nc[nH]c2c1 +529233,CCN(Cc1cc2c(cc1)OCCO2)C(=O)c1cnc2nc[nH]c2c1,337.13061,[M-H]-,20.0,test,CCN(Cc1ccc2c(c1)OCCO2)C(=O)c1cnc2nc[nH]c2c1 +529234,CCN(Cc1cc2c(cc1)OCCO2)C(=O)c1cnc2nc[nH]c2c1,337.13061,[M-H]-,45.0,test,CCN(Cc1ccc2c(c1)OCCO2)C(=O)c1cnc2nc[nH]c2c1 +529235,COc1cc2c(C(=O)NC(Cc3ccccc3)C(N)=O)cnn2cc1,337.13061,[M-H]-,20.0,test,COc1ccn2ncc(C(=O)NC(Cc3ccccc3)C(N)=O)c2c1 +529236,COc1cc2c(C(=O)NC(Cc3ccccc3)C(N)=O)cnn2cc1,337.13061,[M-H]-,20.0,test,COc1ccn2ncc(C(=O)NC(Cc3ccccc3)C(N)=O)c2c1 +529237,COc1cc2c(C(=O)NC(Cc3ccccc3)C(N)=O)cnn2cc1,337.13061,[M-H]-,60.0,test,COc1ccn2ncc(C(=O)NC(Cc3ccccc3)C(N)=O)c2c1 +529238,COc1cc2c(C(=O)NC(Cc3ccccc3)C(N)=O)cnn2cc1,337.13061,[M-H]-,30.0,test,COc1ccn2ncc(C(=O)NC(Cc3ccccc3)C(N)=O)c2c1 +529239,COc1cc2c(C(=O)NC(Cc3ccccc3)C(N)=O)cnn2cc1,337.13061,[M-H]-,20.0,test,COc1ccn2ncc(C(=O)NC(Cc3ccccc3)C(N)=O)c2c1 +529240,COc1cc2c(C(=O)NC(Cc3ccccc3)C(N)=O)cnn2cc1,337.13061,[M-H]-,60.0,test,COc1ccn2ncc(C(=O)NC(Cc3ccccc3)C(N)=O)c2c1 +529241,COc1cc2c(C(=O)NC(Cc3ccccc3)C(N)=O)cnn2cc1,337.13061,[M-H]-,30.0,test,COc1ccn2ncc(C(=O)NC(Cc3ccccc3)C(N)=O)c2c1 +529242,COc1cc2c(C(=O)NC(Cc3ccccc3)C(N)=O)cnn2cc1,337.13061,[M-H]-,20.0,test,COc1ccn2ncc(C(=O)NC(Cc3ccccc3)C(N)=O)c2c1 +529243,COc1cc2c(C(=O)NC(Cc3ccccc3)C(N)=O)cnn2cc1,383.13609,[M+FA]-,15.0,test,COc1ccn2ncc(C(=O)NC(Cc3ccccc3)C(N)=O)c2c1 +529244,COc1cc2c(C(=O)NC(Cc3ccccc3)C(N)=O)cnn2cc1,383.13609,[M+FA]-,15.0,test,COc1ccn2ncc(C(=O)NC(Cc3ccccc3)C(N)=O)c2c1 +529245,COc1cc2c(C(=O)NC(Cc3ccccc3)C(N)=O)cnn2cc1,383.13609,[M+FA]-,20.0,test,COc1ccn2ncc(C(=O)NC(Cc3ccccc3)C(N)=O)c2c1 +529246,COc1cc2c(C(=O)NC(Cc3ccccc3)C(N)=O)cnn2cc1,383.13609,[M+FA]-,60.0,test,COc1ccn2ncc(C(=O)NC(Cc3ccccc3)C(N)=O)c2c1 +529247,COc1cc2c(C(=O)NC(Cc3ccccc3)C(N)=O)cnn2cc1,383.13609,[M+FA]-,15.0,test,COc1ccn2ncc(C(=O)NC(Cc3ccccc3)C(N)=O)c2c1 +529248,O=C(NCC1(C(O)c2ccccc2)CC1)c1c[nH]n2c(=O)ccnc12,321.13461,[M+H-H2O]+,20.0,test,O=C(NCC1(C(O)c2ccccc2)CC1)c1c[nH]n2c(=O)ccnc12 +529249,O=C(NCC1(C(O)c2ccccc2)CC1)c1c[nH]n2c(=O)ccnc12,321.13461,[M+H-H2O]+,20.0,test,O=C(NCC1(C(O)c2ccccc2)CC1)c1c[nH]n2c(=O)ccnc12 +529250,O=C(NCC1(C(O)c2ccccc2)CC1)c1c[nH]n2c(=O)ccnc12,321.13461,[M+H-H2O]+,60.0,test,O=C(NCC1(C(O)c2ccccc2)CC1)c1c[nH]n2c(=O)ccnc12 +529251,O=C(NCC1(C(O)c2ccccc2)CC1)c1c[nH]n2c(=O)ccnc12,321.13461,[M+H-H2O]+,30.0,test,O=C(NCC1(C(O)c2ccccc2)CC1)c1c[nH]n2c(=O)ccnc12 +529252,O=C(NCC1(C(O)c2ccccc2)CC1)c1c[nH]n2c(=O)ccnc12,321.13461,[M+H-H2O]+,20.0,test,O=C(NCC1(C(O)c2ccccc2)CC1)c1c[nH]n2c(=O)ccnc12 +529253,Cc1nn(-c2ccccc2)c2c1cc(NC(=O)C1(O)CCOC1)cn2,339.14517,[M+H]+,20.0,test,Cc1nn(-c2ccccc2)c2ncc(NC(=O)C3(O)CCOC3)cc12 +529254,Cc1nn(-c2ccccc2)c2c1cc(NC(=O)C1(O)CCOC1)cn2,339.14517,[M+H]+,20.0,test,Cc1nn(-c2ccccc2)c2ncc(NC(=O)C3(O)CCOC3)cc12 +529255,Cc1nn(-c2ccccc2)c2c1cc(NC(=O)C1(O)CCOC1)cn2,339.14517,[M+H]+,60.0,test,Cc1nn(-c2ccccc2)c2ncc(NC(=O)C3(O)CCOC3)cc12 +529256,Cc1nn(-c2ccccc2)c2c1cc(NC(=O)C1(O)CCOC1)cn2,339.14517,[M+H]+,15.0,test,Cc1nn(-c2ccccc2)c2ncc(NC(=O)C3(O)CCOC3)cc12 +529257,Cc1nn(-c2ccccc2)c2c1cc(NC(=O)C1(O)CCOC1)cn2,339.14517,[M+H]+,20.0,test,Cc1nn(-c2ccccc2)c2ncc(NC(=O)C3(O)CCOC3)cc12 +529258,CCOc1c(OC)cc(C(=O)Nc2cccc(-c3ncn[nH]3)c2)cc1,339.14517,[M+H]+,20.0,test,CCOc1ccc(C(=O)Nc2cccc(-c3ncn[nH]3)c2)cc1OC +529259,CCOc1c(OC)cc(C(=O)Nc2cccc(-c3ncn[nH]3)c2)cc1,339.14517,[M+H]+,20.0,test,CCOc1ccc(C(=O)Nc2cccc(-c3ncn[nH]3)c2)cc1OC +529260,CCOc1c(OC)cc(C(=O)Nc2cccc(-c3ncn[nH]3)c2)cc1,339.14517,[M+H]+,60.0,test,CCOc1ccc(C(=O)Nc2cccc(-c3ncn[nH]3)c2)cc1OC +529261,CCOc1c(OC)cc(C(=O)Nc2cccc(-c3ncn[nH]3)c2)cc1,339.14517,[M+H]+,30.0,test,CCOc1ccc(C(=O)Nc2cccc(-c3ncn[nH]3)c2)cc1OC +529262,CCOc1c(OC)cc(C(=O)Nc2cccc(-c3ncn[nH]3)c2)cc1,339.14517,[M+H]+,20.0,test,CCOc1ccc(C(=O)Nc2cccc(-c3ncn[nH]3)c2)cc1OC +529263,CCOc1c(OC)cc(C(=O)Nc2cccc(-c3ncn[nH]3)c2)cc1,339.14517,[M+H]+,60.0,test,CCOc1ccc(C(=O)Nc2cccc(-c3ncn[nH]3)c2)cc1OC +529264,CCOc1c(OC)cc(C(=O)Nc2cccc(-c3ncn[nH]3)c2)cc1,339.14517,[M+H]+,30.0,test,CCOc1ccc(C(=O)Nc2cccc(-c3ncn[nH]3)c2)cc1OC +529265,CCOc1c(OC)cc(C(=O)Nc2cccc(-c3ncn[nH]3)c2)cc1,339.14517,[M+H]+,20.0,test,CCOc1ccc(C(=O)Nc2cccc(-c3ncn[nH]3)c2)cc1OC +529266,CC(C)C(NC(=O)c1ncc(C(=O)O)cc1)c1nc2ccccc2[nH]1,339.14517,[M+H]+,20.0,test,CC(C)C(NC(=O)c1ccc(C(=O)O)cn1)c1nc2ccccc2[nH]1 +529267,CC(C)C(NC(=O)c1ncc(C(=O)O)cc1)c1nc2ccccc2[nH]1,339.14517,[M+H]+,20.0,test,CC(C)C(NC(=O)c1ccc(C(=O)O)cn1)c1nc2ccccc2[nH]1 +529268,CC(C)C(NC(=O)c1ncc(C(=O)O)cc1)c1nc2ccccc2[nH]1,339.14517,[M+H]+,60.0,test,CC(C)C(NC(=O)c1ccc(C(=O)O)cn1)c1nc2ccccc2[nH]1 +529269,CC(C)C(NC(=O)c1ncc(C(=O)O)cc1)c1nc2ccccc2[nH]1,339.14517,[M+H]+,30.0,test,CC(C)C(NC(=O)c1ccc(C(=O)O)cn1)c1nc2ccccc2[nH]1 +529270,CC(C)C(NC(=O)c1ncc(C(=O)O)cc1)c1nc2ccccc2[nH]1,339.14517,[M+H]+,20.0,test,CC(C)C(NC(=O)c1ccc(C(=O)O)cn1)c1nc2ccccc2[nH]1 +529271,CC(C)C(NC(=O)c1ncc(C(=O)O)cc1)c1nc2ccccc2[nH]1,339.14517,[M+H]+,60.0,test,CC(C)C(NC(=O)c1ccc(C(=O)O)cn1)c1nc2ccccc2[nH]1 +529272,CC(C)C(NC(=O)c1ncc(C(=O)O)cc1)c1nc2ccccc2[nH]1,339.14517,[M+H]+,30.0,test,CC(C)C(NC(=O)c1ccc(C(=O)O)cn1)c1nc2ccccc2[nH]1 +529273,CC(C)C(NC(=O)c1ncc(C(=O)O)cc1)c1nc2ccccc2[nH]1,339.14517,[M+H]+,20.0,test,CC(C)C(NC(=O)c1ccc(C(=O)O)cn1)c1nc2ccccc2[nH]1 +529274,CCN(Cc1cc2c(cc1)OCCO2)C(=O)c1cnc2nc[nH]c2c1,339.14517,[M+H]+,20.0,test,CCN(Cc1ccc2c(c1)OCCO2)C(=O)c1cnc2nc[nH]c2c1 +529275,CCN(Cc1cc2c(cc1)OCCO2)C(=O)c1cnc2nc[nH]c2c1,339.14517,[M+H]+,20.0,test,CCN(Cc1ccc2c(c1)OCCO2)C(=O)c1cnc2nc[nH]c2c1 +529276,CCN(Cc1cc2c(cc1)OCCO2)C(=O)c1cnc2nc[nH]c2c1,339.14517,[M+H]+,60.0,test,CCN(Cc1ccc2c(c1)OCCO2)C(=O)c1cnc2nc[nH]c2c1 +529277,CCN(Cc1cc2c(cc1)OCCO2)C(=O)c1cnc2nc[nH]c2c1,339.14517,[M+H]+,20.0,test,CCN(Cc1ccc2c(c1)OCCO2)C(=O)c1cnc2nc[nH]c2c1 +529278,CCN(Cc1cc2c(cc1)OCCO2)C(=O)c1cnc2nc[nH]c2c1,339.14517,[M+H]+,45.0,test,CCN(Cc1ccc2c(c1)OCCO2)C(=O)c1cnc2nc[nH]c2c1 +529279,COc1cc2c(C(=O)NC(Cc3ccccc3)C(N)=O)cnn2cc1,339.14517,[M+H]+,20.0,test,COc1ccn2ncc(C(=O)NC(Cc3ccccc3)C(N)=O)c2c1 +529280,COc1cc2c(C(=O)NC(Cc3ccccc3)C(N)=O)cnn2cc1,339.14517,[M+H]+,20.0,test,COc1ccn2ncc(C(=O)NC(Cc3ccccc3)C(N)=O)c2c1 +529281,COc1cc2c(C(=O)NC(Cc3ccccc3)C(N)=O)cnn2cc1,339.14517,[M+H]+,60.0,test,COc1ccn2ncc(C(=O)NC(Cc3ccccc3)C(N)=O)c2c1 +529282,COc1cc2c(C(=O)NC(Cc3ccccc3)C(N)=O)cnn2cc1,339.14517,[M+H]+,15.0,test,COc1ccn2ncc(C(=O)NC(Cc3ccccc3)C(N)=O)c2c1 +529283,COc1cc2c(C(=O)NC(Cc3ccccc3)C(N)=O)cnn2cc1,339.14517,[M+H]+,20.0,test,COc1ccn2ncc(C(=O)NC(Cc3ccccc3)C(N)=O)c2c1 +529284,Cc1nc2c(C(=O)NCC(C(=O)O)c3ccccc3)cnn2c(C)c1,339.14517,[M+H]+,20.0,test,Cc1cc(C)n2ncc(C(=O)NCC(C(=O)O)c3ccccc3)c2n1 +529285,Cc1nc2c(C(=O)NCC(C(=O)O)c3ccccc3)cnn2c(C)c1,339.14517,[M+H]+,20.0,test,Cc1cc(C)n2ncc(C(=O)NCC(C(=O)O)c3ccccc3)c2n1 +529286,Cc1nc2c(C(=O)NCC(C(=O)O)c3ccccc3)cnn2c(C)c1,339.14517,[M+H]+,30.0,test,Cc1cc(C)n2ncc(C(=O)NCC(C(=O)O)c3ccccc3)c2n1 +529287,Cc1nc2c(C(=O)NCC(C(=O)O)c3ccccc3)cnn2c(C)c1,339.14517,[M+H]+,60.0,test,Cc1cc(C)n2ncc(C(=O)NCC(C(=O)O)c3ccccc3)c2n1 +529288,Cc1nc2c(C(=O)NCC(C(=O)O)c3ccccc3)cnn2c(C)c1,339.14517,[M+H]+,15.0,test,Cc1cc(C)n2ncc(C(=O)NCC(C(=O)O)c3ccccc3)c2n1 +529289,Cc1nc2c(C(=O)NCC(C(=O)O)c3ccccc3)cnn2c(C)c1,339.14517,[M+H]+,20.0,test,Cc1cc(C)n2ncc(C(=O)NCC(C(=O)O)c3ccccc3)c2n1 +529290,Cc1nc2c(C(=O)NCC(C(=O)O)c3ccccc3)cnn2c(C)c1,339.14517,[M+H]+,60.0,test,Cc1cc(C)n2ncc(C(=O)NCC(C(=O)O)c3ccccc3)c2n1 +529291,Cc1nc2c(C(=O)NCC(C(=O)O)c3ccccc3)cnn2c(C)c1,339.14517,[M+H]+,20.0,test,Cc1cc(C)n2ncc(C(=O)NCC(C(=O)O)c3ccccc3)c2n1 +529292,CCOc1ccccc1OCC(=O)N/N=C1\N=C(N)c2ccccc12,337.13061,[M-H]-,20.0,test,CCOc1ccccc1OCC(=O)N/N=C1\N=C(N)c2ccccc21 +529293,CCOc1ccccc1OCC(=O)N/N=C1\N=C(N)c2ccccc12,337.13061,[M-H]-,20.0,test,CCOc1ccccc1OCC(=O)N/N=C1\N=C(N)c2ccccc21 +529294,CCOc1ccccc1OCC(=O)N/N=C1\N=C(N)c2ccccc12,337.13061,[M-H]-,60.0,test,CCOc1ccccc1OCC(=O)N/N=C1\N=C(N)c2ccccc21 +529295,CCOc1ccccc1OCC(=O)N/N=C1\N=C(N)c2ccccc12,337.13061,[M-H]-,30.0,test,CCOc1ccccc1OCC(=O)N/N=C1\N=C(N)c2ccccc21 +529296,CCOc1ccccc1OCC(=O)N/N=C1\N=C(N)c2ccccc12,337.13061,[M-H]-,20.0,test,CCOc1ccccc1OCC(=O)N/N=C1\N=C(N)c2ccccc21 +529297,CCOc1ccccc1OCC(=O)N/N=C1\N=C(N)c2ccccc12,337.13061,[M-H]-,60.0,test,CCOc1ccccc1OCC(=O)N/N=C1\N=C(N)c2ccccc21 +529298,CCOc1ccccc1OCC(=O)N/N=C1\N=C(N)c2ccccc12,337.13061,[M-H]-,30.0,test,CCOc1ccccc1OCC(=O)N/N=C1\N=C(N)c2ccccc21 +529299,CCOc1ccccc1OCC(=O)N/N=C1\N=C(N)c2ccccc12,337.13061,[M-H]-,20.0,test,CCOc1ccccc1OCC(=O)N/N=C1\N=C(N)c2ccccc21 +529300,CCOc1ccccc1OCC(=O)N/N=C1\N=C(N)c2ccccc12,339.14517,[M+H]+,20.0,test,CCOc1ccccc1OCC(=O)N/N=C1\N=C(N)c2ccccc21 +529301,CCOc1ccccc1OCC(=O)N/N=C1\N=C(N)c2ccccc12,339.14517,[M+H]+,20.0,test,CCOc1ccccc1OCC(=O)N/N=C1\N=C(N)c2ccccc21 +529302,CCOc1ccccc1OCC(=O)N/N=C1\N=C(N)c2ccccc12,339.14517,[M+H]+,60.0,test,CCOc1ccccc1OCC(=O)N/N=C1\N=C(N)c2ccccc21 +529303,CCOc1ccccc1OCC(=O)N/N=C1\N=C(N)c2ccccc12,339.14517,[M+H]+,30.0,test,CCOc1ccccc1OCC(=O)N/N=C1\N=C(N)c2ccccc21 +529304,CCOc1ccccc1OCC(=O)N/N=C1\N=C(N)c2ccccc12,339.14517,[M+H]+,20.0,test,CCOc1ccccc1OCC(=O)N/N=C1\N=C(N)c2ccccc21 +529305,CCOc1ccccc1OCC(=O)N/N=C1\N=C(N)c2ccccc12,339.14517,[M+H]+,60.0,test,CCOc1ccccc1OCC(=O)N/N=C1\N=C(N)c2ccccc21 +529306,CCOc1ccccc1OCC(=O)N/N=C1\N=C(N)c2ccccc12,339.14517,[M+H]+,30.0,test,CCOc1ccccc1OCC(=O)N/N=C1\N=C(N)c2ccccc21 +529307,CCOc1ccccc1OCC(=O)N/N=C1\N=C(N)c2ccccc12,339.14517,[M+H]+,20.0,test,CCOc1ccccc1OCC(=O)N/N=C1\N=C(N)c2ccccc21 +529308,O=C(O)CCC(=O)N1CCc2c(nc[nH]2)C1c1c2cc[nH]c2ccc1,337.13061,[M-H]-,20.0,test,O=C(O)CCC(=O)N1CCc2[nH]cnc2C1c1cccc2[nH]ccc12 +529309,O=C(O)CCC(=O)N1CCc2c(nc[nH]2)C1c1c2cc[nH]c2ccc1,337.13061,[M-H]-,20.0,test,O=C(O)CCC(=O)N1CCc2[nH]cnc2C1c1cccc2[nH]ccc12 +529310,O=C(O)CCC(=O)N1CCc2c(nc[nH]2)C1c1c2cc[nH]c2ccc1,337.13061,[M-H]-,60.0,test,O=C(O)CCC(=O)N1CCc2[nH]cnc2C1c1cccc2[nH]ccc12 +529311,O=C(O)CCC(=O)N1CCc2c(nc[nH]2)C1c1c2cc[nH]c2ccc1,337.13061,[M-H]-,30.0,test,O=C(O)CCC(=O)N1CCc2[nH]cnc2C1c1cccc2[nH]ccc12 +529312,O=C(O)CCC(=O)N1CCc2c(nc[nH]2)C1c1c2cc[nH]c2ccc1,337.13061,[M-H]-,20.0,test,O=C(O)CCC(=O)N1CCc2[nH]cnc2C1c1cccc2[nH]ccc12 +529313,O=C(O)CCC(=O)N1CCc2c(nc[nH]2)C1c1c2cc[nH]c2ccc1,339.14517,[M+H]+,20.0,test,O=C(O)CCC(=O)N1CCc2[nH]cnc2C1c1cccc2[nH]ccc12 +529314,O=C(O)CCC(=O)N1CCc2c(nc[nH]2)C1c1c2cc[nH]c2ccc1,339.14517,[M+H]+,20.0,test,O=C(O)CCC(=O)N1CCc2[nH]cnc2C1c1cccc2[nH]ccc12 +529315,O=C(O)CCC(=O)N1CCc2c(nc[nH]2)C1c1c2cc[nH]c2ccc1,339.14517,[M+H]+,60.0,test,O=C(O)CCC(=O)N1CCc2[nH]cnc2C1c1cccc2[nH]ccc12 +529316,O=C(O)CCC(=O)N1CCc2c(nc[nH]2)C1c1c2cc[nH]c2ccc1,339.14517,[M+H]+,30.0,test,O=C(O)CCC(=O)N1CCc2[nH]cnc2C1c1cccc2[nH]ccc12 +529317,O=C(O)CCC(=O)N1CCc2c(nc[nH]2)C1c1c2cc[nH]c2ccc1,339.14517,[M+H]+,20.0,test,O=C(O)CCC(=O)N1CCc2[nH]cnc2C1c1cccc2[nH]ccc12 +529318,CCc1nnc(-c2ccc(=O)n(CC(=O)Nc3ccc(C)cc3)c2)o1,337.13061,[M-H]-,20.0,test,CCc1nnc(-c2ccc(=O)n(CC(=O)Nc3ccc(C)cc3)c2)o1 +529319,CCc1nnc(-c2ccc(=O)n(CC(=O)Nc3ccc(C)cc3)c2)o1,337.13061,[M-H]-,20.0,test,CCc1nnc(-c2ccc(=O)n(CC(=O)Nc3ccc(C)cc3)c2)o1 +529320,CCc1nnc(-c2ccc(=O)n(CC(=O)Nc3ccc(C)cc3)c2)o1,337.13061,[M-H]-,60.0,test,CCc1nnc(-c2ccc(=O)n(CC(=O)Nc3ccc(C)cc3)c2)o1 +529321,CCc1nnc(-c2ccc(=O)n(CC(=O)Nc3ccc(C)cc3)c2)o1,337.13061,[M-H]-,30.0,test,CCc1nnc(-c2ccc(=O)n(CC(=O)Nc3ccc(C)cc3)c2)o1 +529322,CCc1nnc(-c2ccc(=O)n(CC(=O)Nc3ccc(C)cc3)c2)o1,337.13061,[M-H]-,20.0,test,CCc1nnc(-c2ccc(=O)n(CC(=O)Nc3ccc(C)cc3)c2)o1 +529323,CCc1nnc(-c2ccc(=O)n(CC(=O)Nc3ccc(C)cc3)c2)o1,383.13609,[M+FA]-,20.0,test,CCc1nnc(-c2ccc(=O)n(CC(=O)Nc3ccc(C)cc3)c2)o1 +529324,CCc1nnc(-c2ccc(=O)n(CC(=O)Nc3ccc(C)cc3)c2)o1,383.13609,[M+FA]-,20.0,test,CCc1nnc(-c2ccc(=O)n(CC(=O)Nc3ccc(C)cc3)c2)o1 +529325,CCc1nnc(-c2ccc(=O)n(CC(=O)Nc3ccc(C)cc3)c2)o1,383.13609,[M+FA]-,60.0,test,CCc1nnc(-c2ccc(=O)n(CC(=O)Nc3ccc(C)cc3)c2)o1 +529326,CCc1nnc(-c2ccc(=O)n(CC(=O)Nc3ccc(C)cc3)c2)o1,383.13609,[M+FA]-,15.0,test,CCc1nnc(-c2ccc(=O)n(CC(=O)Nc3ccc(C)cc3)c2)o1 +529327,CCc1nnc(-c2ccc(=O)n(CC(=O)Nc3ccc(C)cc3)c2)o1,383.13609,[M+FA]-,20.0,test,CCc1nnc(-c2ccc(=O)n(CC(=O)Nc3ccc(C)cc3)c2)o1 +529328,CC(=O)Nc1ccc(/C=N/NC(=O)CNC(=O)c2ccccc2)cc1,337.13061,[M-H]-,20.0,test,CC(=O)Nc1ccc(/C=N/NC(=O)CNC(=O)c2ccccc2)cc1 +529329,CC(=O)Nc1ccc(/C=N/NC(=O)CNC(=O)c2ccccc2)cc1,337.13061,[M-H]-,20.0,test,CC(=O)Nc1ccc(/C=N/NC(=O)CNC(=O)c2ccccc2)cc1 +529330,CC(=O)Nc1ccc(/C=N/NC(=O)CNC(=O)c2ccccc2)cc1,337.13061,[M-H]-,60.0,test,CC(=O)Nc1ccc(/C=N/NC(=O)CNC(=O)c2ccccc2)cc1 +529331,CC(=O)Nc1ccc(/C=N/NC(=O)CNC(=O)c2ccccc2)cc1,337.13061,[M-H]-,30.0,test,CC(=O)Nc1ccc(/C=N/NC(=O)CNC(=O)c2ccccc2)cc1 +529332,CC(=O)Nc1ccc(/C=N/NC(=O)CNC(=O)c2ccccc2)cc1,337.13061,[M-H]-,20.0,test,CC(=O)Nc1ccc(/C=N/NC(=O)CNC(=O)c2ccccc2)cc1 +529333,CC(=O)Nc1ccc(/C=N/NC(=O)CNC(=O)c2ccccc2)cc1,337.13061,[M-H]-,20.0,test,CC(=O)Nc1ccc(/C=N/NC(=O)CNC(=O)c2ccccc2)cc1 +529334,CC(=O)Nc1ccc(/C=N/NC(=O)CNC(=O)c2ccccc2)cc1,337.13061,[M-H]-,30.0,test,CC(=O)Nc1ccc(/C=N/NC(=O)CNC(=O)c2ccccc2)cc1 +529335,CC(=O)Nc1ccc(/C=N/NC(=O)CNC(=O)c2ccccc2)cc1,337.13061,[M-H]-,60.0,test,CC(=O)Nc1ccc(/C=N/NC(=O)CNC(=O)c2ccccc2)cc1 +529336,CCOc1ccccc1OCC(=O)N/N=C1\N=C(N)c2ccccc21,337.13061,[M-H]-,20.0,test,CCOc1ccccc1OCC(=O)N/N=C1\N=C(N)c2ccccc21 +529337,CCOc1ccccc1OCC(=O)N/N=C1\N=C(N)c2ccccc21,337.13061,[M-H]-,20.0,test,CCOc1ccccc1OCC(=O)N/N=C1\N=C(N)c2ccccc21 +529338,CCOc1ccccc1OCC(=O)N/N=C1\N=C(N)c2ccccc21,337.13061,[M-H]-,60.0,test,CCOc1ccccc1OCC(=O)N/N=C1\N=C(N)c2ccccc21 +529339,CCOc1ccccc1OCC(=O)N/N=C1\N=C(N)c2ccccc21,337.13061,[M-H]-,30.0,test,CCOc1ccccc1OCC(=O)N/N=C1\N=C(N)c2ccccc21 +529340,CCOc1ccccc1OCC(=O)N/N=C1\N=C(N)c2ccccc21,337.13061,[M-H]-,20.0,test,CCOc1ccccc1OCC(=O)N/N=C1\N=C(N)c2ccccc21 +529341,CCOc1ccccc1OCC(=O)N/N=C1\N=C(N)c2ccccc21,337.13061,[M-H]-,30.0,test,CCOc1ccccc1OCC(=O)N/N=C1\N=C(N)c2ccccc21 +529342,CCOc1ccccc1OCC(=O)N/N=C1\N=C(N)c2ccccc21,337.13061,[M-H]-,20.0,test,CCOc1ccccc1OCC(=O)N/N=C1\N=C(N)c2ccccc21 +529343,CCOc1ccccc1OCC(=O)N/N=C1\N=C(N)c2ccccc21,337.13061,[M-H]-,60.0,test,CCOc1ccccc1OCC(=O)N/N=C1\N=C(N)c2ccccc21 +529344,Cc1ncn(CC(=O)NCc2cncc(-c3ccco3)c2)c(=O)c1C,337.13061,[M-H]-,20.0,test,Cc1ncn(CC(=O)NCc2cncc(-c3ccco3)c2)c(=O)c1C +529345,Cc1ncn(CC(=O)NCc2cncc(-c3ccco3)c2)c(=O)c1C,337.13061,[M-H]-,20.0,test,Cc1ncn(CC(=O)NCc2cncc(-c3ccco3)c2)c(=O)c1C +529346,Cc1ncn(CC(=O)NCc2cncc(-c3ccco3)c2)c(=O)c1C,337.13061,[M-H]-,60.0,test,Cc1ncn(CC(=O)NCc2cncc(-c3ccco3)c2)c(=O)c1C +529347,Cc1ncn(CC(=O)NCc2cncc(-c3ccco3)c2)c(=O)c1C,337.13061,[M-H]-,30.0,test,Cc1ncn(CC(=O)NCc2cncc(-c3ccco3)c2)c(=O)c1C +529348,Cc1ncn(CC(=O)NCc2cncc(-c3ccco3)c2)c(=O)c1C,337.13061,[M-H]-,20.0,test,Cc1ncn(CC(=O)NCc2cncc(-c3ccco3)c2)c(=O)c1C +529349,COC(=O)c1ccccc1NC(=O)CNCn1cnc2ccccc21,337.13061,[M-H]-,20.0,test,COC(=O)c1ccccc1NC(=O)CNCn1cnc2ccccc21 +529350,COC(=O)c1ccccc1NC(=O)CNCn1cnc2ccccc21,337.13061,[M-H]-,20.0,test,COC(=O)c1ccccc1NC(=O)CNCn1cnc2ccccc21 +529351,COC(=O)c1ccccc1NC(=O)CNCn1cnc2ccccc21,337.13061,[M-H]-,60.0,test,COC(=O)c1ccccc1NC(=O)CNCn1cnc2ccccc21 +529352,COC(=O)c1ccccc1NC(=O)CNCn1cnc2ccccc21,337.13061,[M-H]-,15.0,test,COC(=O)c1ccccc1NC(=O)CNCn1cnc2ccccc21 +529353,COC(=O)c1ccccc1NC(=O)CNCn1cnc2ccccc21,337.13061,[M-H]-,20.0,test,COC(=O)c1ccccc1NC(=O)CNCn1cnc2ccccc21 +529354,COC(=O)c1ccccc1NC(=O)CNCn1cnc2ccccc21,337.13061,[M-H]-,20.0,test,COC(=O)c1ccccc1NC(=O)CNCn1cnc2ccccc21 +529355,COC(=O)c1ccccc1NC(=O)CNCn1cnc2ccccc21,337.13061,[M-H]-,15.0,test,COC(=O)c1ccccc1NC(=O)CNCn1cnc2ccccc21 +529356,COC(=O)c1ccccc1NC(=O)CNCn1cnc2ccccc21,337.13061,[M-H]-,60.0,test,COC(=O)c1ccccc1NC(=O)CNCn1cnc2ccccc21 +529357,COC(=O)c1ccccc1NC(=O)CNCn1cnc2ccccc21,373.10729,[M+Cl]-,20.0,test,COC(=O)c1ccccc1NC(=O)CNCn1cnc2ccccc21 +529358,COC(=O)c1ccccc1NC(=O)CNCn1cnc2ccccc21,373.10729,[M+Cl]-,20.0,test,COC(=O)c1ccccc1NC(=O)CNCn1cnc2ccccc21 +529359,COC(=O)c1ccccc1NC(=O)CNCn1cnc2ccccc21,373.10729,[M+Cl]-,60.0,test,COC(=O)c1ccccc1NC(=O)CNCn1cnc2ccccc21 +529360,COC(=O)c1ccccc1NC(=O)CNCn1cnc2ccccc21,373.10729,[M+Cl]-,15.0,test,COC(=O)c1ccccc1NC(=O)CNCn1cnc2ccccc21 +529361,COC(=O)c1ccccc1NC(=O)CNCn1cnc2ccccc21,373.10729,[M+Cl]-,20.0,test,COC(=O)c1ccccc1NC(=O)CNCn1cnc2ccccc21 +529362,Cc1cccc(NC(=O)NCCn2nc(-c3ccco3)ccc2=O)c1,337.13061,[M-H]-,20.0,test,Cc1cccc(NC(=O)NCCn2nc(-c3ccco3)ccc2=O)c1 +529363,Cc1cccc(NC(=O)NCCn2nc(-c3ccco3)ccc2=O)c1,337.13061,[M-H]-,20.0,test,Cc1cccc(NC(=O)NCCn2nc(-c3ccco3)ccc2=O)c1 +529364,Cc1cccc(NC(=O)NCCn2nc(-c3ccco3)ccc2=O)c1,337.13061,[M-H]-,60.0,test,Cc1cccc(NC(=O)NCCn2nc(-c3ccco3)ccc2=O)c1 +529365,Cc1cccc(NC(=O)NCCn2nc(-c3ccco3)ccc2=O)c1,337.13061,[M-H]-,15.0,test,Cc1cccc(NC(=O)NCCn2nc(-c3ccco3)ccc2=O)c1 +529366,Cc1cccc(NC(=O)NCCn2nc(-c3ccco3)ccc2=O)c1,337.13061,[M-H]-,20.0,test,Cc1cccc(NC(=O)NCCn2nc(-c3ccco3)ccc2=O)c1 +529367,Cc1cccc(NC(=O)NCCn2nc(-c3ccco3)ccc2=O)c1,373.10729,[M+Cl]-,20.0,test,Cc1cccc(NC(=O)NCCn2nc(-c3ccco3)ccc2=O)c1 +529368,Cc1cccc(NC(=O)NCCn2nc(-c3ccco3)ccc2=O)c1,373.10729,[M+Cl]-,20.0,test,Cc1cccc(NC(=O)NCCn2nc(-c3ccco3)ccc2=O)c1 +529369,Cc1cccc(NC(=O)NCCn2nc(-c3ccco3)ccc2=O)c1,373.10729,[M+Cl]-,60.0,test,Cc1cccc(NC(=O)NCCn2nc(-c3ccco3)ccc2=O)c1 +529370,Cc1cccc(NC(=O)NCCn2nc(-c3ccco3)ccc2=O)c1,383.13609,[M+FA]-,20.0,test,Cc1cccc(NC(=O)NCCn2nc(-c3ccco3)ccc2=O)c1 +529371,Cc1cccc(NC(=O)NCCn2nc(-c3ccco3)ccc2=O)c1,383.13609,[M+FA]-,20.0,test,Cc1cccc(NC(=O)NCCn2nc(-c3ccco3)ccc2=O)c1 +529372,Cc1cccc(NC(=O)NCCn2nc(-c3ccco3)ccc2=O)c1,383.13609,[M+FA]-,60.0,test,Cc1cccc(NC(=O)NCCn2nc(-c3ccco3)ccc2=O)c1 +529373,Cc1cccc(NC(=O)NCCn2nc(-c3ccco3)ccc2=O)c1,383.13609,[M+FA]-,15.0,test,Cc1cccc(NC(=O)NCCn2nc(-c3ccco3)ccc2=O)c1 +529374,Cc1cccc(NC(=O)NCCn2nc(-c3ccco3)ccc2=O)c1,383.13609,[M+FA]-,20.0,test,Cc1cccc(NC(=O)NCCn2nc(-c3ccco3)ccc2=O)c1 +529375,Cc1cccc(NC(=O)NCCn2nc(-c3ccco3)ccc2=O)c1,383.13609,[M+FA]-,15.0,test,Cc1cccc(NC(=O)NCCn2nc(-c3ccco3)ccc2=O)c1 +529376,Cc1cccc(NC(=O)NCCn2nc(-c3ccco3)ccc2=O)c1,383.13609,[M+FA]-,20.0,test,Cc1cccc(NC(=O)NCCn2nc(-c3ccco3)ccc2=O)c1 +529377,Cc1cccc(NC(=O)NCCn2nc(-c3ccco3)ccc2=O)c1,383.13609,[M+FA]-,60.0,test,Cc1cccc(NC(=O)NCCn2nc(-c3ccco3)ccc2=O)c1 +529378,CCOc1ccccc1OCC(=O)N/N=C1\N=C(N)c2ccccc21,339.14517,[M+H]+,20.0,test,CCOc1ccccc1OCC(=O)N/N=C1\N=C(N)c2ccccc21 +529379,CCOc1ccccc1OCC(=O)N/N=C1\N=C(N)c2ccccc21,339.14517,[M+H]+,20.0,test,CCOc1ccccc1OCC(=O)N/N=C1\N=C(N)c2ccccc21 +529380,CCOc1ccccc1OCC(=O)N/N=C1\N=C(N)c2ccccc21,339.14517,[M+H]+,60.0,test,CCOc1ccccc1OCC(=O)N/N=C1\N=C(N)c2ccccc21 +529381,CCOc1ccccc1OCC(=O)N/N=C1\N=C(N)c2ccccc21,339.14517,[M+H]+,30.0,test,CCOc1ccccc1OCC(=O)N/N=C1\N=C(N)c2ccccc21 +529382,CCOc1ccccc1OCC(=O)N/N=C1\N=C(N)c2ccccc21,339.14517,[M+H]+,20.0,test,CCOc1ccccc1OCC(=O)N/N=C1\N=C(N)c2ccccc21 +529383,CCOc1ccccc1OCC(=O)N/N=C1\N=C(N)c2ccccc21,339.14517,[M+H]+,30.0,test,CCOc1ccccc1OCC(=O)N/N=C1\N=C(N)c2ccccc21 +529384,CCOc1ccccc1OCC(=O)N/N=C1\N=C(N)c2ccccc21,339.14517,[M+H]+,60.0,test,CCOc1ccccc1OCC(=O)N/N=C1\N=C(N)c2ccccc21 +529385,CCOc1ccccc1OCC(=O)N/N=C1\N=C(N)c2ccccc21,339.14517,[M+H]+,20.0,test,CCOc1ccccc1OCC(=O)N/N=C1\N=C(N)c2ccccc21 +529386,Cc1ccc(OC2CCN(C(=O)Cc3noc4ccccc34)C2)nn1,339.14517,[M+H]+,20.0,test,Cc1ccc(OC2CCN(C(=O)Cc3noc4ccccc34)C2)nn1 +529387,Cc1ccc(OC2CCN(C(=O)Cc3noc4ccccc34)C2)nn1,339.14517,[M+H]+,20.0,test,Cc1ccc(OC2CCN(C(=O)Cc3noc4ccccc34)C2)nn1 +529388,Cc1ccc(OC2CCN(C(=O)Cc3noc4ccccc34)C2)nn1,339.14517,[M+H]+,60.0,test,Cc1ccc(OC2CCN(C(=O)Cc3noc4ccccc34)C2)nn1 +529389,Cc1ccc(OC2CCN(C(=O)Cc3noc4ccccc34)C2)nn1,339.14517,[M+H]+,30.0,test,Cc1ccc(OC2CCN(C(=O)Cc3noc4ccccc34)C2)nn1 +529390,Cc1ccc(OC2CCN(C(=O)Cc3noc4ccccc34)C2)nn1,339.14517,[M+H]+,20.0,test,Cc1ccc(OC2CCN(C(=O)Cc3noc4ccccc34)C2)nn1 +529391,CC(C)Oc1ccc(C(=O)NCc2nccnc2-c2ccco2)cn1,339.14517,[M+H]+,20.0,test,CC(C)Oc1ccc(C(=O)NCc2nccnc2-c2ccco2)cn1 +529392,CC(C)Oc1ccc(C(=O)NCc2nccnc2-c2ccco2)cn1,339.14517,[M+H]+,20.0,test,CC(C)Oc1ccc(C(=O)NCc2nccnc2-c2ccco2)cn1 +529393,CC(C)Oc1ccc(C(=O)NCc2nccnc2-c2ccco2)cn1,339.14517,[M+H]+,60.0,test,CC(C)Oc1ccc(C(=O)NCc2nccnc2-c2ccco2)cn1 +529394,CC(C)Oc1ccc(C(=O)NCc2nccnc2-c2ccco2)cn1,339.14517,[M+H]+,15.0,test,CC(C)Oc1ccc(C(=O)NCc2nccnc2-c2ccco2)cn1 +529395,CC(C)Oc1ccc(C(=O)NCc2nccnc2-c2ccco2)cn1,339.14517,[M+H]+,20.0,test,CC(C)Oc1ccc(C(=O)NCc2nccnc2-c2ccco2)cn1 +529396,CC(C)Oc1ccc(C(=O)NCc2nccnc2-c2ccco2)cn1,339.14517,[M+H]+,20.0,test,CC(C)Oc1ccc(C(=O)NCc2nccnc2-c2ccco2)cn1 +529397,CC(C)Oc1ccc(C(=O)NCc2nccnc2-c2ccco2)cn1,339.14517,[M+H]+,60.0,test,CC(C)Oc1ccc(C(=O)NCc2nccnc2-c2ccco2)cn1 +529398,CC(C)Oc1ccc(C(=O)NCc2nccnc2-c2ccco2)cn1,339.14517,[M+H]+,15.0,test,CC(C)Oc1ccc(C(=O)NCc2nccnc2-c2ccco2)cn1 +529399,Cc1ncn(CC(=O)NCc2cncc(-c3ccco3)c2)c(=O)c1C,339.14517,[M+H]+,20.0,test,Cc1ncn(CC(=O)NCc2cncc(-c3ccco3)c2)c(=O)c1C +529400,Cc1ncn(CC(=O)NCc2cncc(-c3ccco3)c2)c(=O)c1C,339.14517,[M+H]+,20.0,test,Cc1ncn(CC(=O)NCc2cncc(-c3ccco3)c2)c(=O)c1C +529401,Cc1ncn(CC(=O)NCc2cncc(-c3ccco3)c2)c(=O)c1C,339.14517,[M+H]+,60.0,test,Cc1ncn(CC(=O)NCc2cncc(-c3ccco3)c2)c(=O)c1C +529402,Cc1ncn(CC(=O)NCc2cncc(-c3ccco3)c2)c(=O)c1C,339.14517,[M+H]+,30.0,test,Cc1ncn(CC(=O)NCc2cncc(-c3ccco3)c2)c(=O)c1C +529403,Cc1ncn(CC(=O)NCc2cncc(-c3ccco3)c2)c(=O)c1C,339.14517,[M+H]+,20.0,test,Cc1ncn(CC(=O)NCc2cncc(-c3ccco3)c2)c(=O)c1C +529404,Cc1cc(C)c(C(=O)NCCc2nc(-c3ccccc3)no2)c(=O)[nH]1,339.14517,[M+H]+,30.0,test,Cc1cc(C)c(C(=O)NCCc2nc(-c3ccccc3)no2)c(=O)[nH]1 +529405,Cc1cc(C)c(C(=O)NCCc2nc(-c3ccccc3)no2)c(=O)[nH]1,339.14517,[M+H]+,30.0,test,Cc1cc(C)c(C(=O)NCCc2nc(-c3ccccc3)no2)c(=O)[nH]1 +529406,Cc1cc(C)c(C(=O)NCCc2nc(-c3ccccc3)no2)c(=O)[nH]1,339.14517,[M+H]+,20.0,test,Cc1cc(C)c(C(=O)NCCc2nc(-c3ccccc3)no2)c(=O)[nH]1 +529407,Cc1cc(C)c(C(=O)NCCc2nc(-c3ccccc3)no2)c(=O)[nH]1,339.14517,[M+H]+,60.0,test,Cc1cc(C)c(C(=O)NCCc2nc(-c3ccccc3)no2)c(=O)[nH]1 +529408,Cc1cc(C)c(C(=O)NCCc2nc(-c3ccccc3)no2)c(=O)[nH]1,339.14517,[M+H]+,30.0,test,Cc1cc(C)c(C(=O)NCCc2nc(-c3ccccc3)no2)c(=O)[nH]1 +529409,Cc1cccc(NC(=O)NCCn2nc(-c3ccco3)ccc2=O)c1,339.14517,[M+H]+,20.0,test,Cc1cccc(NC(=O)NCCn2nc(-c3ccco3)ccc2=O)c1 +529410,Cc1cccc(NC(=O)NCCn2nc(-c3ccco3)ccc2=O)c1,339.14517,[M+H]+,20.0,test,Cc1cccc(NC(=O)NCCn2nc(-c3ccco3)ccc2=O)c1 +529411,Cc1cccc(NC(=O)NCCn2nc(-c3ccco3)ccc2=O)c1,339.14517,[M+H]+,60.0,test,Cc1cccc(NC(=O)NCCn2nc(-c3ccco3)ccc2=O)c1 +529412,Cc1cccc(NC(=O)NCCn2nc(-c3ccco3)ccc2=O)c1,339.14517,[M+H]+,15.0,test,Cc1cccc(NC(=O)NCCn2nc(-c3ccco3)ccc2=O)c1 +529413,Cc1cccc(NC(=O)NCCn2nc(-c3ccco3)ccc2=O)c1,339.14517,[M+H]+,20.0,test,Cc1cccc(NC(=O)NCCn2nc(-c3ccco3)ccc2=O)c1 +529414,CCOC(=O)CNC(=O)Cn1c(-c2cccnc2)nc2ccccc21,339.14517,[M+H]+,20.0,test,CCOC(=O)CNC(=O)Cn1c(-c2cccnc2)nc2ccccc21 +529415,CCOC(=O)CNC(=O)Cn1c(-c2cccnc2)nc2ccccc21,339.14517,[M+H]+,20.0,test,CCOC(=O)CNC(=O)Cn1c(-c2cccnc2)nc2ccccc21 +529416,CCOC(=O)CNC(=O)Cn1c(-c2cccnc2)nc2ccccc21,339.14517,[M+H]+,60.0,test,CCOC(=O)CNC(=O)Cn1c(-c2cccnc2)nc2ccccc21 +529417,CCOC(=O)CNC(=O)Cn1c(-c2cccnc2)nc2ccccc21,339.14517,[M+H]+,30.0,test,CCOC(=O)CNC(=O)Cn1c(-c2cccnc2)nc2ccccc21 +529418,CCOC(=O)CNC(=O)Cn1c(-c2cccnc2)nc2ccccc21,339.14517,[M+H]+,20.0,test,CCOC(=O)CNC(=O)Cn1c(-c2cccnc2)nc2ccccc21 +529419,CCOC(=O)CNC(=O)Cn1c(-c2cccnc2)nc2ccccc21,339.14517,[M+H]+,60.0,test,CCOC(=O)CNC(=O)Cn1c(-c2cccnc2)nc2ccccc21 +529420,CCOC(=O)CNC(=O)Cn1c(-c2cccnc2)nc2ccccc21,339.14517,[M+H]+,30.0,test,CCOC(=O)CNC(=O)Cn1c(-c2cccnc2)nc2ccccc21 +529421,CCOC(=O)CNC(=O)Cn1c(-c2cccnc2)nc2ccccc21,339.14517,[M+H]+,20.0,test,CCOC(=O)CNC(=O)Cn1c(-c2cccnc2)nc2ccccc21 +529422,CC(=O)Nc1ccc(/C=N/NC(=O)CNC(=O)c2ccccc2)cc1,339.14517,[M+H]+,20.0,test,CC(=O)Nc1ccc(/C=N/NC(=O)CNC(=O)c2ccccc2)cc1 +529423,CC(=O)Nc1ccc(/C=N/NC(=O)CNC(=O)c2ccccc2)cc1,339.14517,[M+H]+,20.0,test,CC(=O)Nc1ccc(/C=N/NC(=O)CNC(=O)c2ccccc2)cc1 +529424,CC(=O)Nc1ccc(/C=N/NC(=O)CNC(=O)c2ccccc2)cc1,339.14517,[M+H]+,15.0,test,CC(=O)Nc1ccc(/C=N/NC(=O)CNC(=O)c2ccccc2)cc1 +529425,CC(=O)Nc1ccc(/C=N/NC(=O)CNC(=O)c2ccccc2)cc1,339.14517,[M+H]+,60.0,test,CC(=O)Nc1ccc(/C=N/NC(=O)CNC(=O)c2ccccc2)cc1 +529426,CC(=O)Nc1ccc(/C=N/NC(=O)CNC(=O)c2ccccc2)cc1,339.14517,[M+H]+,30.0,test,CC(=O)Nc1ccc(/C=N/NC(=O)CNC(=O)c2ccccc2)cc1 +529427,CC(=O)Nc1ccc(/C=N/NC(=O)CNC(=O)c2ccccc2)cc1,339.14517,[M+H]+,20.0,test,CC(=O)Nc1ccc(/C=N/NC(=O)CNC(=O)c2ccccc2)cc1 +529428,CC(=O)Nc1ccc(/C=N/NC(=O)CNC(=O)c2ccccc2)cc1,339.14517,[M+H]+,20.0,test,CC(=O)Nc1ccc(/C=N/NC(=O)CNC(=O)c2ccccc2)cc1 +529429,CC(=O)Nc1ccc(/C=N/NC(=O)CNC(=O)c2ccccc2)cc1,339.14517,[M+H]+,60.0,test,CC(=O)Nc1ccc(/C=N/NC(=O)CNC(=O)c2ccccc2)cc1 +529430,CCn1c(CCNC(=O)c2ccc3c(c2)OCO3)nc2cccnc21,339.14517,[M+H]+,20.0,test,CCn1c(CCNC(=O)c2ccc3c(c2)OCO3)nc2cccnc21 +529431,CCn1c(CCNC(=O)c2ccc3c(c2)OCO3)nc2cccnc21,339.14517,[M+H]+,20.0,test,CCn1c(CCNC(=O)c2ccc3c(c2)OCO3)nc2cccnc21 +529432,CCn1c(CCNC(=O)c2ccc3c(c2)OCO3)nc2cccnc21,339.14517,[M+H]+,30.0,test,CCn1c(CCNC(=O)c2ccc3c(c2)OCO3)nc2cccnc21 +529433,CCn1c(CCNC(=O)c2ccc3c(c2)OCO3)nc2cccnc21,339.14517,[M+H]+,60.0,test,CCn1c(CCNC(=O)c2ccc3c(c2)OCO3)nc2cccnc21 +529434,CCn1c(CCNC(=O)c2ccc3c(c2)OCO3)nc2cccnc21,339.14517,[M+H]+,15.0,test,CCn1c(CCNC(=O)c2ccc3c(c2)OCO3)nc2cccnc21 +529435,CCn1c(CCNC(=O)c2ccc3c(c2)OCO3)nc2cccnc21,339.14517,[M+H]+,20.0,test,CCn1c(CCNC(=O)c2ccc3c(c2)OCO3)nc2cccnc21 +529436,CCn1c(CCNC(=O)c2ccc3c(c2)OCO3)nc2cccnc21,339.14517,[M+H]+,60.0,test,CCn1c(CCNC(=O)c2ccc3c(c2)OCO3)nc2cccnc21 +529437,CCn1c(CCNC(=O)c2ccc3c(c2)OCO3)nc2cccnc21,339.14517,[M+H]+,20.0,test,CCn1c(CCNC(=O)c2ccc3c(c2)OCO3)nc2cccnc21 +529438,COc1cc(NC(=O)c2ccc3nc(C4CC4)cn3n2)cc(OC)c1,339.14517,[M+H]+,20.0,test,COc1cc(NC(=O)c2ccc3nc(C4CC4)cn3n2)cc(OC)c1 +529439,COc1cc(NC(=O)c2ccc3nc(C4CC4)cn3n2)cc(OC)c1,339.14517,[M+H]+,20.0,test,COc1cc(NC(=O)c2ccc3nc(C4CC4)cn3n2)cc(OC)c1 +529440,COc1cc(NC(=O)c2ccc3nc(C4CC4)cn3n2)cc(OC)c1,339.14517,[M+H]+,60.0,test,COc1cc(NC(=O)c2ccc3nc(C4CC4)cn3n2)cc(OC)c1 +529441,COc1cc(NC(=O)c2ccc3nc(C4CC4)cn3n2)cc(OC)c1,339.14517,[M+H]+,15.0,test,COc1cc(NC(=O)c2ccc3nc(C4CC4)cn3n2)cc(OC)c1 +529442,COc1cc(NC(=O)c2ccc3nc(C4CC4)cn3n2)cc(OC)c1,339.14517,[M+H]+,20.0,test,COc1cc(NC(=O)c2ccc3nc(C4CC4)cn3n2)cc(OC)c1 +529443,COc1cc(NC(=O)c2ccc3nc(C4CC4)cn3n2)cc(OC)c1,339.14517,[M+H]+,45.0,test,COc1cc(NC(=O)c2ccc3nc(C4CC4)cn3n2)cc(OC)c1 +529444,COc1cc(NC(=O)c2ccc3nc(C4CC4)cn3n2)cc(OC)c1,339.14517,[M+H]+,60.0,test,COc1cc(NC(=O)c2ccc3nc(C4CC4)cn3n2)cc(OC)c1 +529445,COc1cc(NC(=O)c2ccc3nc(C4CC4)cn3n2)cc(OC)c1,339.14517,[M+H]+,20.0,test,COc1cc(NC(=O)c2ccc3nc(C4CC4)cn3n2)cc(OC)c1 +529446,COC(=O)c1ccccc1NC(=O)CNCn1cnc2ccccc21,339.14517,[M+H]+,20.0,test,COC(=O)c1ccccc1NC(=O)CNCn1cnc2ccccc21 +529447,COC(=O)c1ccccc1NC(=O)CNCn1cnc2ccccc21,339.14517,[M+H]+,20.0,test,COC(=O)c1ccccc1NC(=O)CNCn1cnc2ccccc21 +529448,COC(=O)c1ccccc1NC(=O)CNCn1cnc2ccccc21,339.14517,[M+H]+,30.0,test,COC(=O)c1ccccc1NC(=O)CNCn1cnc2ccccc21 +529449,COC(=O)c1ccccc1NC(=O)CNCn1cnc2ccccc21,339.14517,[M+H]+,60.0,test,COC(=O)c1ccccc1NC(=O)CNCn1cnc2ccccc21 +529450,COC(=O)c1ccccc1NC(=O)CNCn1cnc2ccccc21,339.14517,[M+H]+,15.0,test,COC(=O)c1ccccc1NC(=O)CNCn1cnc2ccccc21 +529451,COC(=O)c1ccccc1NC(=O)CNCn1cnc2ccccc21,339.14517,[M+H]+,20.0,test,COC(=O)c1ccccc1NC(=O)CNCn1cnc2ccccc21 +529452,COC(=O)c1ccccc1NC(=O)CNCn1cnc2ccccc21,339.14517,[M+H]+,20.0,test,COC(=O)c1ccccc1NC(=O)CNCn1cnc2ccccc21 +529453,COC(=O)c1ccccc1NC(=O)CNCn1cnc2ccccc21,339.14517,[M+H]+,60.0,test,COC(=O)c1ccccc1NC(=O)CNCn1cnc2ccccc21 +529454,Cc1nnc2ccc(N3CCN(C(=O)c4cc5c(cc4)OCO5)CC3)nn12,367.15131,[M+H]+,20.0,test,Cc1nnc2ccc(N3CCN(C(=O)c4ccc5c(c4)OCO5)CC3)nn12 +529455,Cc1nnc2ccc(N3CCN(C(=O)c4cc5c(cc4)OCO5)CC3)nn12,367.15131,[M+H]+,20.0,test,Cc1nnc2ccc(N3CCN(C(=O)c4ccc5c(c4)OCO5)CC3)nn12 +529456,Cc1nnc2ccc(N3CCN(C(=O)c4cc5c(cc4)OCO5)CC3)nn12,367.15131,[M+H]+,60.0,test,Cc1nnc2ccc(N3CCN(C(=O)c4ccc5c(c4)OCO5)CC3)nn12 +529457,Cc1nnc2ccc(N3CCN(C(=O)c4cc5c(cc4)OCO5)CC3)nn12,367.15131,[M+H]+,15.0,test,Cc1nnc2ccc(N3CCN(C(=O)c4ccc5c(c4)OCO5)CC3)nn12 +529458,Cc1nnc2ccc(N3CCN(C(=O)c4cc5c(cc4)OCO5)CC3)nn12,367.15131,[M+H]+,20.0,test,Cc1nnc2ccc(N3CCN(C(=O)c4ccc5c(c4)OCO5)CC3)nn12 +529459,Cc1nnc2ccc(N3CCN(C(=O)c4cc5c(cc4)OCO5)CC3)nn12,367.15131,[M+H]+,45.0,test,Cc1nnc2ccc(N3CCN(C(=O)c4ccc5c(c4)OCO5)CC3)nn12 +529460,Cc1nnc2ccc(N3CCN(C(=O)c4cc5c(cc4)OCO5)CC3)nn12,367.15131,[M+H]+,60.0,test,Cc1nnc2ccc(N3CCN(C(=O)c4ccc5c(c4)OCO5)CC3)nn12 +529461,Cc1nnc2ccc(N3CCN(C(=O)c4cc5c(cc4)OCO5)CC3)nn12,367.15131,[M+H]+,20.0,test,Cc1nnc2ccc(N3CCN(C(=O)c4ccc5c(c4)OCO5)CC3)nn12 +529462,Cc1cccc(CC(=O)N2CCC(Oc3ncccc3Br)C2)c1,375.07027,[M+H]+,20.0,test,Cc1cccc(CC(=O)N2CCC(Oc3ncccc3Br)C2)c1 +529463,Cc1cccc(CC(=O)N2CCC(Oc3ncccc3Br)C2)c1,375.07027,[M+H]+,20.0,test,Cc1cccc(CC(=O)N2CCC(Oc3ncccc3Br)C2)c1 +529464,Cc1cccc(CC(=O)N2CCC(Oc3ncccc3Br)C2)c1,375.07027,[M+H]+,30.0,test,Cc1cccc(CC(=O)N2CCC(Oc3ncccc3Br)C2)c1 +529465,Cc1cccc(CC(=O)N2CCC(Oc3ncccc3Br)C2)c1,375.07027,[M+H]+,60.0,test,Cc1cccc(CC(=O)N2CCC(Oc3ncccc3Br)C2)c1 +529466,Cc1cccc(CC(=O)N2CCC(Oc3ncccc3Br)C2)c1,375.07027,[M+H]+,20.0,test,Cc1cccc(CC(=O)N2CCC(Oc3ncccc3Br)C2)c1 +529467,Cc1cccc(CC(=O)N2CCC(Oc3ncccc3Br)C2)c1,375.07027,[M+H]+,30.0,test,Cc1cccc(CC(=O)N2CCC(Oc3ncccc3Br)C2)c1 +529468,Cc1cccc(CC(=O)N2CCC(Oc3ncccc3Br)C2)c1,375.07027,[M+H]+,60.0,test,Cc1cccc(CC(=O)N2CCC(Oc3ncccc3Br)C2)c1 +529469,Cc1cccc(CC(=O)N2CCC(Oc3ncccc3Br)C2)c1,375.07027,[M+H]+,20.0,test,Cc1cccc(CC(=O)N2CCC(Oc3ncccc3Br)C2)c1 +529470,COc1cc2c(cc1OC)C(c1ccc(Br)cc1)=NNC(C)C2,375.07027,[M+H]+,20.0,test,COc1cc2c(cc1OC)C(c1ccc(Br)cc1)=NNC(C)C2 +529471,COc1cc2c(cc1OC)C(c1ccc(Br)cc1)=NNC(C)C2,375.07027,[M+H]+,20.0,test,COc1cc2c(cc1OC)C(c1ccc(Br)cc1)=NNC(C)C2 +529472,COc1cc2c(cc1OC)C(c1ccc(Br)cc1)=NNC(C)C2,375.07027,[M+H]+,60.0,test,COc1cc2c(cc1OC)C(c1ccc(Br)cc1)=NNC(C)C2 +529473,COc1cc2c(cc1OC)C(c1ccc(Br)cc1)=NNC(C)C2,375.07027,[M+H]+,15.0,test,COc1cc2c(cc1OC)C(c1ccc(Br)cc1)=NNC(C)C2 +529474,COc1cc2c(cc1OC)C(c1ccc(Br)cc1)=NNC(C)C2,375.07027,[M+H]+,20.0,test,COc1cc2c(cc1OC)C(c1ccc(Br)cc1)=NNC(C)C2 +529475,COc1cc2c(cc1OC)C(c1ccc(Br)cc1)=NNC(C)C2,375.07027,[M+H]+,45.0,test,COc1cc2c(cc1OC)C(c1ccc(Br)cc1)=NNC(C)C2 +529476,COc1cc2c(cc1OC)C(c1ccc(Br)cc1)=NNC(C)C2,375.07027,[M+H]+,60.0,test,COc1cc2c(cc1OC)C(c1ccc(Br)cc1)=NNC(C)C2 +529477,COc1cc2c(cc1OC)C(c1ccc(Br)cc1)=NNC(C)C2,375.07027,[M+H]+,20.0,test,COc1cc2c(cc1OC)C(c1ccc(Br)cc1)=NNC(C)C2 +529478,CC1CCN(c2c(Cl)c(=O)n(CC(=O)Nc3c(F)c(Cl)ccc3)nc2)CC1,411.07963,[M-H]-,20.0,test,CC1CCN(c2cnn(CC(=O)Nc3cccc(Cl)c3F)c(=O)c2Cl)CC1 +529479,CC1CCN(c2c(Cl)c(=O)n(CC(=O)Nc3c(F)c(Cl)ccc3)nc2)CC1,411.07963,[M-H]-,20.0,test,CC1CCN(c2cnn(CC(=O)Nc3cccc(Cl)c3F)c(=O)c2Cl)CC1 +529480,CC1CCN(c2c(Cl)c(=O)n(CC(=O)Nc3c(F)c(Cl)ccc3)nc2)CC1,411.07963,[M-H]-,30.0,test,CC1CCN(c2cnn(CC(=O)Nc3cccc(Cl)c3F)c(=O)c2Cl)CC1 +529481,CC1CCN(c2c(Cl)c(=O)n(CC(=O)Nc3c(F)c(Cl)ccc3)nc2)CC1,411.07963,[M-H]-,20.0,test,CC1CCN(c2cnn(CC(=O)Nc3cccc(Cl)c3F)c(=O)c2Cl)CC1 +529482,CC1CCN(c2c(Cl)c(=O)n(CC(=O)Nc3c(F)c(Cl)ccc3)nc2)CC1,413.09418,[M+H]+,20.0,test,CC1CCN(c2cnn(CC(=O)Nc3cccc(Cl)c3F)c(=O)c2Cl)CC1 +529483,CC1CCN(c2c(Cl)c(=O)n(CC(=O)Nc3c(F)c(Cl)ccc3)nc2)CC1,413.09418,[M+H]+,20.0,test,CC1CCN(c2cnn(CC(=O)Nc3cccc(Cl)c3F)c(=O)c2Cl)CC1 +529484,CC1CCN(c2c(Cl)c(=O)n(CC(=O)Nc3c(F)c(Cl)ccc3)nc2)CC1,413.09418,[M+H]+,60.0,test,CC1CCN(c2cnn(CC(=O)Nc3cccc(Cl)c3F)c(=O)c2Cl)CC1 +529485,CC1CCN(c2c(Cl)c(=O)n(CC(=O)Nc3c(F)c(Cl)ccc3)nc2)CC1,413.09418,[M+H]+,15.0,test,CC1CCN(c2cnn(CC(=O)Nc3cccc(Cl)c3F)c(=O)c2Cl)CC1 +529486,CC1CCN(c2c(Cl)c(=O)n(CC(=O)Nc3c(F)c(Cl)ccc3)nc2)CC1,413.09418,[M+H]+,20.0,test,CC1CCN(c2cnn(CC(=O)Nc3cccc(Cl)c3F)c(=O)c2Cl)CC1 +529487,Cc1ccccc1N1CCN(C(=O)Nc2ccc(F)c(Cl)c2)CC1,346.11279,[M-H]-,20.0,test,Cc1ccccc1N1CCN(C(=O)Nc2ccc(F)c(Cl)c2)CC1 +529488,Cc1ccccc1N1CCN(C(=O)Nc2ccc(F)c(Cl)c2)CC1,346.11279,[M-H]-,20.0,test,Cc1ccccc1N1CCN(C(=O)Nc2ccc(F)c(Cl)c2)CC1 +529489,Cc1ccccc1N1CCN(C(=O)Nc2ccc(F)c(Cl)c2)CC1,346.11279,[M-H]-,45.0,test,Cc1ccccc1N1CCN(C(=O)Nc2ccc(F)c(Cl)c2)CC1 +529490,Cc1ccccc1N1CCN(C(=O)Nc2ccc(F)c(Cl)c2)CC1,346.11279,[M-H]-,60.0,test,Cc1ccccc1N1CCN(C(=O)Nc2ccc(F)c(Cl)c2)CC1 +529491,Cc1ccccc1N1CCN(C(=O)Nc2ccc(F)c(Cl)c2)CC1,346.11279,[M-H]-,20.0,test,Cc1ccccc1N1CCN(C(=O)Nc2ccc(F)c(Cl)c2)CC1 +529492,Cc1cc(C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)ncc1F,348.12734,[M+H]+,30.0,test,Cc1cc(C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)ncc1F +529493,Cc1cc(C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)ncc1F,348.12734,[M+H]+,30.0,test,Cc1cc(C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)ncc1F +529494,Cc1cc(C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)ncc1F,348.12734,[M+H]+,20.0,test,Cc1cc(C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)ncc1F +529495,Cc1cc(C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)ncc1F,348.12734,[M+H]+,60.0,test,Cc1cc(C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)ncc1F +529496,Cc1cc(C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)ncc1F,348.12734,[M+H]+,30.0,test,Cc1cc(C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)ncc1F +529497,Cc1cc(C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)ncc1F,348.12734,[M+H]+,60.0,test,Cc1cc(C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)ncc1F +529498,Cc1cc(C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)ncc1F,348.12734,[M+H]+,20.0,test,Cc1cc(C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)ncc1F +529499,Cc1cc(C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)ncc1F,348.12734,[M+H]+,30.0,test,Cc1cc(C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)ncc1F +529500,Cc1ccccc1N1CCN(C(=O)Nc2ccc(F)c(Cl)c2)CC1,348.12734,[M+H]+,20.0,test,Cc1ccccc1N1CCN(C(=O)Nc2ccc(F)c(Cl)c2)CC1 +529501,Cc1ccccc1N1CCN(C(=O)Nc2ccc(F)c(Cl)c2)CC1,348.12734,[M+H]+,20.0,test,Cc1ccccc1N1CCN(C(=O)Nc2ccc(F)c(Cl)c2)CC1 +529502,Cc1ccccc1N1CCN(C(=O)Nc2ccc(F)c(Cl)c2)CC1,348.12734,[M+H]+,60.0,test,Cc1ccccc1N1CCN(C(=O)Nc2ccc(F)c(Cl)c2)CC1 +529503,Cc1ccccc1N1CCN(C(=O)Nc2ccc(F)c(Cl)c2)CC1,348.12734,[M+H]+,15.0,test,Cc1ccccc1N1CCN(C(=O)Nc2ccc(F)c(Cl)c2)CC1 +529504,Cc1ccccc1N1CCN(C(=O)Nc2ccc(F)c(Cl)c2)CC1,348.12734,[M+H]+,20.0,test,Cc1ccccc1N1CCN(C(=O)Nc2ccc(F)c(Cl)c2)CC1 +529505,CCn1cc(Cl)c(C(=O)Nc2c(C)nn(Cc3cccc(F)c3)c2C)n1,376.13349,[M+H]+,20.0,test,CCn1cc(Cl)c(C(=O)Nc2c(C)nn(Cc3cccc(F)c3)c2C)n1 +529506,CCn1cc(Cl)c(C(=O)Nc2c(C)nn(Cc3cccc(F)c3)c2C)n1,376.13349,[M+H]+,20.0,test,CCn1cc(Cl)c(C(=O)Nc2c(C)nn(Cc3cccc(F)c3)c2C)n1 +529507,CCn1cc(Cl)c(C(=O)Nc2c(C)nn(Cc3cccc(F)c3)c2C)n1,376.13349,[M+H]+,45.0,test,CCn1cc(Cl)c(C(=O)Nc2c(C)nn(Cc3cccc(F)c3)c2C)n1 +529508,CCn1cc(Cl)c(C(=O)Nc2c(C)nn(Cc3cccc(F)c3)c2C)n1,376.13349,[M+H]+,60.0,test,CCn1cc(Cl)c(C(=O)Nc2c(C)nn(Cc3cccc(F)c3)c2C)n1 +529509,CCn1cc(Cl)c(C(=O)Nc2c(C)nn(Cc3cccc(F)c3)c2C)n1,376.13349,[M+H]+,20.0,test,CCn1cc(Cl)c(C(=O)Nc2c(C)nn(Cc3cccc(F)c3)c2C)n1 +529510,CCn1cc(Cl)c(C(=O)Nc2c(C)nn(Cc3cccc(F)c3)c2C)n1,376.13349,[M+H]+,60.0,test,CCn1cc(Cl)c(C(=O)Nc2c(C)nn(Cc3cccc(F)c3)c2C)n1 +529511,CCn1cc(Cl)c(C(=O)Nc2c(C)nn(Cc3cccc(F)c3)c2C)n1,376.13349,[M+H]+,45.0,test,CCn1cc(Cl)c(C(=O)Nc2c(C)nn(Cc3cccc(F)c3)c2C)n1 +529512,CCn1cc(Cl)c(C(=O)Nc2c(C)nn(Cc3cccc(F)c3)c2C)n1,376.13349,[M+H]+,20.0,test,CCn1cc(Cl)c(C(=O)Nc2c(C)nn(Cc3cccc(F)c3)c2C)n1 +529513,NC(CNC(=O)CC(c1ccccc1)C(F)(F)F)c1ccccc1,381.14315,[M+FA]-,20.0,test,NC(CNC(=O)CC(c1ccccc1)C(F)(F)F)c1ccccc1 +529514,NC(CNC(=O)CC(c1ccccc1)C(F)(F)F)c1ccccc1,381.14315,[M+FA]-,20.0,test,NC(CNC(=O)CC(c1ccccc1)C(F)(F)F)c1ccccc1 +529515,NC(CNC(=O)CC(c1ccccc1)C(F)(F)F)c1ccccc1,381.14315,[M+FA]-,60.0,test,NC(CNC(=O)CC(c1ccccc1)C(F)(F)F)c1ccccc1 +529516,NC(CNC(=O)CC(c1ccccc1)C(F)(F)F)c1ccccc1,381.14315,[M+FA]-,15.0,test,NC(CNC(=O)CC(c1ccccc1)C(F)(F)F)c1ccccc1 +529517,NC(CNC(=O)CC(c1ccccc1)C(F)(F)F)c1ccccc1,381.14315,[M+FA]-,20.0,test,NC(CNC(=O)CC(c1ccccc1)C(F)(F)F)c1ccccc1 +529518,NC(CNC(=O)CC(c1ccccc1)C(F)(F)F)c1ccccc1,381.14315,[M+FA]-,60.0,test,NC(CNC(=O)CC(c1ccccc1)C(F)(F)F)c1ccccc1 +529519,NC(CNC(=O)CC(c1ccccc1)C(F)(F)F)c1ccccc1,381.14315,[M+FA]-,15.0,test,NC(CNC(=O)CC(c1ccccc1)C(F)(F)F)c1ccccc1 +529520,NC(CNC(=O)CC(c1ccccc1)C(F)(F)F)c1ccccc1,381.14315,[M+FA]-,20.0,test,NC(CNC(=O)CC(c1ccccc1)C(F)(F)F)c1ccccc1 +529521,NC(CNC(=O)CC(c1ccccc1)C(F)(F)F)c1ccccc1,337.15222,[M+H]+,20.0,test,NC(CNC(=O)CC(c1ccccc1)C(F)(F)F)c1ccccc1 +529522,NC(CNC(=O)CC(c1ccccc1)C(F)(F)F)c1ccccc1,337.15222,[M+H]+,20.0,test,NC(CNC(=O)CC(c1ccccc1)C(F)(F)F)c1ccccc1 +529523,NC(CNC(=O)CC(c1ccccc1)C(F)(F)F)c1ccccc1,337.15222,[M+H]+,60.0,test,NC(CNC(=O)CC(c1ccccc1)C(F)(F)F)c1ccccc1 +529524,NC(CNC(=O)CC(c1ccccc1)C(F)(F)F)c1ccccc1,337.15222,[M+H]+,15.0,test,NC(CNC(=O)CC(c1ccccc1)C(F)(F)F)c1ccccc1 +529525,NC(CNC(=O)CC(c1ccccc1)C(F)(F)F)c1ccccc1,337.15222,[M+H]+,20.0,test,NC(CNC(=O)CC(c1ccccc1)C(F)(F)F)c1ccccc1 +529526,NC(CNC(=O)CC(c1ccccc1)C(F)(F)F)c1ccccc1,337.15222,[M+H]+,60.0,test,NC(CNC(=O)CC(c1ccccc1)C(F)(F)F)c1ccccc1 +529527,NC(CNC(=O)CC(c1ccccc1)C(F)(F)F)c1ccccc1,337.15222,[M+H]+,15.0,test,NC(CNC(=O)CC(c1ccccc1)C(F)(F)F)c1ccccc1 +529528,NC(CNC(=O)CC(c1ccccc1)C(F)(F)F)c1ccccc1,337.15222,[M+H]+,20.0,test,NC(CNC(=O)CC(c1ccccc1)C(F)(F)F)c1ccccc1 +529529,Cc1c(F)ccc(NC(=O)c2cc(S(=O)(=O)N[C@H]3CCOC3)ccc2)c1,377.09768,[M-H]-,20.0,test,Cc1cc(NC(=O)c2cccc(S(=O)(=O)N[C@H]3CCOC3)c2)ccc1F +529530,Cc1c(F)ccc(NC(=O)c2cc(S(=O)(=O)N[C@H]3CCOC3)ccc2)c1,377.09768,[M-H]-,20.0,test,Cc1cc(NC(=O)c2cccc(S(=O)(=O)N[C@H]3CCOC3)c2)ccc1F +529531,Cc1c(F)ccc(NC(=O)c2cc(S(=O)(=O)N[C@H]3CCOC3)ccc2)c1,377.09768,[M-H]-,60.0,test,Cc1cc(NC(=O)c2cccc(S(=O)(=O)N[C@H]3CCOC3)c2)ccc1F +529532,Cc1c(F)ccc(NC(=O)c2cc(S(=O)(=O)N[C@H]3CCOC3)ccc2)c1,377.09768,[M-H]-,20.0,test,Cc1cc(NC(=O)c2cccc(S(=O)(=O)N[C@H]3CCOC3)c2)ccc1F +529533,Cc1c(F)ccc(NC(=O)c2cc(S(=O)(=O)N[C@H]3CCOC3)ccc2)c1,377.09768,[M-H]-,45.0,test,Cc1cc(NC(=O)c2cccc(S(=O)(=O)N[C@H]3CCOC3)c2)ccc1F +529534,Cc1c(F)ccc(NC(=O)c2cc(S(=O)(=O)N[C@H]3CCOC3)ccc2)c1,377.09768,[M-H]-,60.0,test,Cc1cc(NC(=O)c2cccc(S(=O)(=O)N[C@H]3CCOC3)c2)ccc1F +529535,Cc1c(F)ccc(NC(=O)c2cc(S(=O)(=O)N[C@H]3CCOC3)ccc2)c1,377.09768,[M-H]-,20.0,test,Cc1cc(NC(=O)c2cccc(S(=O)(=O)N[C@H]3CCOC3)c2)ccc1F +529536,Cc1c(F)ccc(NC(=O)c2cc(S(=O)(=O)N[C@H]3CCOC3)ccc2)c1,377.09768,[M-H]-,45.0,test,Cc1cc(NC(=O)c2cccc(S(=O)(=O)N[C@H]3CCOC3)c2)ccc1F +529537,Cc1c(F)ccc(NC(=O)c2cc(S(=O)(=O)N[C@H]3CCOC3)ccc2)c1,413.07436,[M+Cl]-,20.0,test,Cc1cc(NC(=O)c2cccc(S(=O)(=O)N[C@H]3CCOC3)c2)ccc1F +529538,Cc1c(F)ccc(NC(=O)c2cc(S(=O)(=O)N[C@H]3CCOC3)ccc2)c1,413.07436,[M+Cl]-,20.0,test,Cc1cc(NC(=O)c2cccc(S(=O)(=O)N[C@H]3CCOC3)c2)ccc1F +529539,Cc1c(F)ccc(NC(=O)c2cc(S(=O)(=O)N[C@H]3CCOC3)ccc2)c1,413.07436,[M+Cl]-,60.0,test,Cc1cc(NC(=O)c2cccc(S(=O)(=O)N[C@H]3CCOC3)c2)ccc1F +529540,Cc1c(F)ccc(NC(=O)c2cc(S(=O)(=O)N[C@H]3CCOC3)ccc2)c1,413.07436,[M+Cl]-,15.0,test,Cc1cc(NC(=O)c2cccc(S(=O)(=O)N[C@H]3CCOC3)c2)ccc1F +529541,Cc1c(F)ccc(NC(=O)c2cc(S(=O)(=O)N[C@H]3CCOC3)ccc2)c1,413.07436,[M+Cl]-,20.0,test,Cc1cc(NC(=O)c2cccc(S(=O)(=O)N[C@H]3CCOC3)c2)ccc1F +529542,Cc1c(F)ccc(NC(=O)c2cc(S(=O)(=O)N[C@H]3CCOC3)ccc2)c1,423.10316,[M+FA]-,20.0,test,Cc1cc(NC(=O)c2cccc(S(=O)(=O)N[C@H]3CCOC3)c2)ccc1F +529543,Cc1c(F)ccc(NC(=O)c2cc(S(=O)(=O)N[C@H]3CCOC3)ccc2)c1,423.10316,[M+FA]-,20.0,test,Cc1cc(NC(=O)c2cccc(S(=O)(=O)N[C@H]3CCOC3)c2)ccc1F +529544,Cc1c(F)ccc(NC(=O)c2cc(S(=O)(=O)N[C@H]3CCOC3)ccc2)c1,423.10316,[M+FA]-,60.0,test,Cc1cc(NC(=O)c2cccc(S(=O)(=O)N[C@H]3CCOC3)c2)ccc1F +529545,Cc1c(F)ccc(NC(=O)c2cc(S(=O)(=O)N[C@H]3CCOC3)ccc2)c1,423.10316,[M+FA]-,15.0,test,Cc1cc(NC(=O)c2cccc(S(=O)(=O)N[C@H]3CCOC3)c2)ccc1F +529546,Cc1c(F)ccc(NC(=O)c2cc(S(=O)(=O)N[C@H]3CCOC3)ccc2)c1,423.10316,[M+FA]-,20.0,test,Cc1cc(NC(=O)c2cccc(S(=O)(=O)N[C@H]3CCOC3)c2)ccc1F +529547,Cc1c(F)ccc(NC(=O)c2cc(S(=O)(=O)N[C@H]3CCOC3)ccc2)c1,379.11223,[M+H]+,20.0,test,Cc1cc(NC(=O)c2cccc(S(=O)(=O)N[C@H]3CCOC3)c2)ccc1F +529548,Cc1c(F)ccc(NC(=O)c2cc(S(=O)(=O)N[C@H]3CCOC3)ccc2)c1,379.11223,[M+H]+,20.0,test,Cc1cc(NC(=O)c2cccc(S(=O)(=O)N[C@H]3CCOC3)c2)ccc1F +529549,Cc1c(F)ccc(NC(=O)c2cc(S(=O)(=O)N[C@H]3CCOC3)ccc2)c1,379.11223,[M+H]+,60.0,test,Cc1cc(NC(=O)c2cccc(S(=O)(=O)N[C@H]3CCOC3)c2)ccc1F +529550,Cc1c(F)ccc(NC(=O)c2cc(S(=O)(=O)N[C@H]3CCOC3)ccc2)c1,379.11223,[M+H]+,30.0,test,Cc1cc(NC(=O)c2cccc(S(=O)(=O)N[C@H]3CCOC3)c2)ccc1F +529551,Cc1c(F)ccc(NC(=O)c2cc(S(=O)(=O)N[C@H]3CCOC3)ccc2)c1,379.11223,[M+H]+,20.0,test,Cc1cc(NC(=O)c2cccc(S(=O)(=O)N[C@H]3CCOC3)c2)ccc1F +529552,COc1ccc(F)cc1S(=O)(=O)Nc1ccc(N2CCCCC2=O)cc1,377.09768,[M-H]-,20.0,test,COc1ccc(F)cc1S(=O)(=O)Nc1ccc(N2CCCCC2=O)cc1 +529553,COc1ccc(F)cc1S(=O)(=O)Nc1ccc(N2CCCCC2=O)cc1,377.09768,[M-H]-,20.0,test,COc1ccc(F)cc1S(=O)(=O)Nc1ccc(N2CCCCC2=O)cc1 +529554,COc1ccc(F)cc1S(=O)(=O)Nc1ccc(N2CCCCC2=O)cc1,377.09768,[M-H]-,60.0,test,COc1ccc(F)cc1S(=O)(=O)Nc1ccc(N2CCCCC2=O)cc1 +529555,COc1ccc(F)cc1S(=O)(=O)Nc1ccc(N2CCCCC2=O)cc1,377.09768,[M-H]-,20.0,test,COc1ccc(F)cc1S(=O)(=O)Nc1ccc(N2CCCCC2=O)cc1 +529556,COc1ccc(F)cc1S(=O)(=O)Nc1ccc(N2CCCCC2=O)cc1,377.09768,[M-H]-,60.0,test,COc1ccc(F)cc1S(=O)(=O)Nc1ccc(N2CCCCC2=O)cc1 +529557,COc1ccc(F)cc1S(=O)(=O)Nc1ccc(N2CCCCC2=O)cc1,377.09768,[M-H]-,20.0,test,COc1ccc(F)cc1S(=O)(=O)Nc1ccc(N2CCCCC2=O)cc1 +529558,COc1ccc(F)cc1S(=O)(=O)Nc1ccc(N2CCCCC2=O)cc1,379.11223,[M+H]+,20.0,test,COc1ccc(F)cc1S(=O)(=O)Nc1ccc(N2CCCCC2=O)cc1 +529559,COc1ccc(F)cc1S(=O)(=O)Nc1ccc(N2CCCCC2=O)cc1,379.11223,[M+H]+,20.0,test,COc1ccc(F)cc1S(=O)(=O)Nc1ccc(N2CCCCC2=O)cc1 +529560,COc1ccc(F)cc1S(=O)(=O)Nc1ccc(N2CCCCC2=O)cc1,379.11223,[M+H]+,60.0,test,COc1ccc(F)cc1S(=O)(=O)Nc1ccc(N2CCCCC2=O)cc1 +529561,COc1ccc(F)cc1S(=O)(=O)Nc1ccc(N2CCCCC2=O)cc1,379.11223,[M+H]+,30.0,test,COc1ccc(F)cc1S(=O)(=O)Nc1ccc(N2CCCCC2=O)cc1 +529562,COc1ccc(F)cc1S(=O)(=O)Nc1ccc(N2CCCCC2=O)cc1,379.11223,[M+H]+,20.0,test,COc1ccc(F)cc1S(=O)(=O)Nc1ccc(N2CCCCC2=O)cc1 +529563,O=C(NCc1ccc2c(c1)OCO2)N1CCCC(Oc2ncc(F)cn2)C1,375.14631,[M+H]+,20.0,test,O=C(NCc1ccc2c(c1)OCO2)N1CCCC(Oc2ncc(F)cn2)C1 +529564,O=C(NCc1ccc2c(c1)OCO2)N1CCCC(Oc2ncc(F)cn2)C1,375.14631,[M+H]+,20.0,test,O=C(NCc1ccc2c(c1)OCO2)N1CCCC(Oc2ncc(F)cn2)C1 +529565,O=C(NCc1ccc2c(c1)OCO2)N1CCCC(Oc2ncc(F)cn2)C1,375.14631,[M+H]+,60.0,test,O=C(NCc1ccc2c(c1)OCO2)N1CCCC(Oc2ncc(F)cn2)C1 +529566,O=C(NCc1ccc2c(c1)OCO2)N1CCCC(Oc2ncc(F)cn2)C1,375.14631,[M+H]+,15.0,test,O=C(NCc1ccc2c(c1)OCO2)N1CCCC(Oc2ncc(F)cn2)C1 +529567,O=C(NCc1ccc2c(c1)OCO2)N1CCCC(Oc2ncc(F)cn2)C1,375.14631,[M+H]+,20.0,test,O=C(NCc1ccc2c(c1)OCO2)N1CCCC(Oc2ncc(F)cn2)C1 +529568,O=C(NCc1ccc2c(c1)OCO2)N1CCCC(Oc2ncc(F)cn2)C1,375.14631,[M+H]+,15.0,test,O=C(NCc1ccc2c(c1)OCO2)N1CCCC(Oc2ncc(F)cn2)C1 +529569,O=C(NCc1ccc2c(c1)OCO2)N1CCCC(Oc2ncc(F)cn2)C1,375.14631,[M+H]+,20.0,test,O=C(NCc1ccc2c(c1)OCO2)N1CCCC(Oc2ncc(F)cn2)C1 +529570,O=C(NCc1ccc2c(c1)OCO2)N1CCCC(Oc2ncc(F)cn2)C1,375.14631,[M+H]+,60.0,test,O=C(NCc1ccc2c(c1)OCO2)N1CCCC(Oc2ncc(F)cn2)C1 +529571,Cc1c(C)[nH]c(-c2cc(NCc3ccccc3)ccc2)n1,276.15062,[M-H]-,20.0,test,Cc1nc(-c2cccc(NCc3ccccc3)c2)[nH]c1C +529572,Cc1c(C)[nH]c(-c2cc(NCc3ccccc3)ccc2)n1,276.15062,[M-H]-,20.0,test,Cc1nc(-c2cccc(NCc3ccccc3)c2)[nH]c1C +529573,Cc1c(C)[nH]c(-c2cc(NCc3ccccc3)ccc2)n1,276.15062,[M-H]-,60.0,test,Cc1nc(-c2cccc(NCc3ccccc3)c2)[nH]c1C +529574,Cc1c(C)[nH]c(-c2cc(NCc3ccccc3)ccc2)n1,276.15062,[M-H]-,30.0,test,Cc1nc(-c2cccc(NCc3ccccc3)c2)[nH]c1C +529575,Cc1c(C)[nH]c(-c2cc(NCc3ccccc3)ccc2)n1,276.15062,[M-H]-,20.0,test,Cc1nc(-c2cccc(NCc3ccccc3)c2)[nH]c1C +529576,Cc1c(C)[nH]c(-c2cc(NCc3ccccc3)ccc2)n1,322.1561,[M+FA]-,20.0,test,Cc1nc(-c2cccc(NCc3ccccc3)c2)[nH]c1C +529577,Cc1c(C)[nH]c(-c2cc(NCc3ccccc3)ccc2)n1,322.1561,[M+FA]-,20.0,test,Cc1nc(-c2cccc(NCc3ccccc3)c2)[nH]c1C +529578,Cc1c(C)[nH]c(-c2cc(NCc3ccccc3)ccc2)n1,322.1561,[M+FA]-,60.0,test,Cc1nc(-c2cccc(NCc3ccccc3)c2)[nH]c1C +529579,Cc1c(C)[nH]c(-c2cc(NCc3ccccc3)ccc2)n1,322.1561,[M+FA]-,15.0,test,Cc1nc(-c2cccc(NCc3ccccc3)c2)[nH]c1C +529580,Cc1c(C)[nH]c(-c2cc(NCc3ccccc3)ccc2)n1,322.1561,[M+FA]-,20.0,test,Cc1nc(-c2cccc(NCc3ccccc3)c2)[nH]c1C +529581,Cc1c(C)[nH]c(-c2cc(NCc3ccccc3)ccc2)n1,278.16517,[M+H]+,20.0,test,Cc1nc(-c2cccc(NCc3ccccc3)c2)[nH]c1C +529582,Cc1c(C)[nH]c(-c2cc(NCc3ccccc3)ccc2)n1,278.16517,[M+H]+,20.0,test,Cc1nc(-c2cccc(NCc3ccccc3)c2)[nH]c1C +529583,Cc1c(C)[nH]c(-c2cc(NCc3ccccc3)ccc2)n1,278.16517,[M+H]+,60.0,test,Cc1nc(-c2cccc(NCc3ccccc3)c2)[nH]c1C +529584,Cc1c(C)[nH]c(-c2cc(NCc3ccccc3)ccc2)n1,278.16517,[M+H]+,20.0,test,Cc1nc(-c2cccc(NCc3ccccc3)c2)[nH]c1C +529585,Cc1c(C)[nH]c(-c2cc(NCc3ccccc3)ccc2)n1,278.16517,[M+H]+,45.0,test,Cc1nc(-c2cccc(NCc3ccccc3)c2)[nH]c1C +529586,Cc1c(C)[nH]c(-c2cc(NCc3ccccc3)ccc2)n1,278.16517,[M+H]+,60.0,test,Cc1nc(-c2cccc(NCc3ccccc3)c2)[nH]c1C +529587,Cc1c(C)[nH]c(-c2cc(NCc3ccccc3)ccc2)n1,278.16517,[M+H]+,20.0,test,Cc1nc(-c2cccc(NCc3ccccc3)c2)[nH]c1C +529588,Cc1c(C)[nH]c(-c2cc(NCc3ccccc3)ccc2)n1,278.16517,[M+H]+,45.0,test,Cc1nc(-c2cccc(NCc3ccccc3)c2)[nH]c1C +529589,CC(NC(=O)c1cccc(CC#N)c1)c1ccccc1NS(C)(=O)=O,356.10744,[M-H]-,20.0,test,CC(NC(=O)c1cccc(CC#N)c1)c1ccccc1NS(C)(=O)=O +529590,CC(NC(=O)c1cccc(CC#N)c1)c1ccccc1NS(C)(=O)=O,356.10744,[M-H]-,20.0,test,CC(NC(=O)c1cccc(CC#N)c1)c1ccccc1NS(C)(=O)=O +529591,CC(NC(=O)c1cccc(CC#N)c1)c1ccccc1NS(C)(=O)=O,356.10744,[M-H]-,60.0,test,CC(NC(=O)c1cccc(CC#N)c1)c1ccccc1NS(C)(=O)=O +529592,CC(NC(=O)c1cccc(CC#N)c1)c1ccccc1NS(C)(=O)=O,356.10744,[M-H]-,20.0,test,CC(NC(=O)c1cccc(CC#N)c1)c1ccccc1NS(C)(=O)=O +529593,CC(NC(=O)c1cccc(CC#N)c1)c1ccccc1NS(C)(=O)=O,356.10744,[M-H]-,45.0,test,CC(NC(=O)c1cccc(CC#N)c1)c1ccccc1NS(C)(=O)=O +529594,CC(NC(=O)c1cccc(CC#N)c1)c1ccccc1NS(C)(=O)=O,356.10744,[M-H]-,60.0,test,CC(NC(=O)c1cccc(CC#N)c1)c1ccccc1NS(C)(=O)=O +529595,CC(NC(=O)c1cccc(CC#N)c1)c1ccccc1NS(C)(=O)=O,356.10744,[M-H]-,20.0,test,CC(NC(=O)c1cccc(CC#N)c1)c1ccccc1NS(C)(=O)=O +529596,CC(NC(=O)c1cccc(CC#N)c1)c1ccccc1NS(C)(=O)=O,356.10744,[M-H]-,45.0,test,CC(NC(=O)c1cccc(CC#N)c1)c1ccccc1NS(C)(=O)=O +529597,CC(NC(=O)c1cccc(CC#N)c1)c1ccccc1NS(C)(=O)=O,358.12199,[M+H]+,20.0,test,CC(NC(=O)c1cccc(CC#N)c1)c1ccccc1NS(C)(=O)=O +529598,CC(NC(=O)c1cccc(CC#N)c1)c1ccccc1NS(C)(=O)=O,358.12199,[M+H]+,20.0,test,CC(NC(=O)c1cccc(CC#N)c1)c1ccccc1NS(C)(=O)=O +529599,CC(NC(=O)c1cccc(CC#N)c1)c1ccccc1NS(C)(=O)=O,358.12199,[M+H]+,60.0,test,CC(NC(=O)c1cccc(CC#N)c1)c1ccccc1NS(C)(=O)=O +529600,CC(NC(=O)c1cccc(CC#N)c1)c1ccccc1NS(C)(=O)=O,358.12199,[M+H]+,15.0,test,CC(NC(=O)c1cccc(CC#N)c1)c1ccccc1NS(C)(=O)=O +529601,CC(NC(=O)c1cccc(CC#N)c1)c1ccccc1NS(C)(=O)=O,358.12199,[M+H]+,20.0,test,CC(NC(=O)c1cccc(CC#N)c1)c1ccccc1NS(C)(=O)=O +529602,COc1ccc(-c2nc(CCNC(=O)c3c(C)nc(C)s3)co2)cc1,358.12199,[M+H]+,20.0,test,COc1ccc(-c2nc(CCNC(=O)c3sc(C)nc3C)co2)cc1 +529603,COc1ccc(-c2nc(CCNC(=O)c3c(C)nc(C)s3)co2)cc1,358.12199,[M+H]+,20.0,test,COc1ccc(-c2nc(CCNC(=O)c3sc(C)nc3C)co2)cc1 +529604,COc1ccc(-c2nc(CCNC(=O)c3c(C)nc(C)s3)co2)cc1,358.12199,[M+H]+,60.0,test,COc1ccc(-c2nc(CCNC(=O)c3sc(C)nc3C)co2)cc1 +529605,COc1ccc(-c2nc(CCNC(=O)c3c(C)nc(C)s3)co2)cc1,358.12199,[M+H]+,30.0,test,COc1ccc(-c2nc(CCNC(=O)c3sc(C)nc3C)co2)cc1 +529606,COc1ccc(-c2nc(CCNC(=O)c3c(C)nc(C)s3)co2)cc1,358.12199,[M+H]+,20.0,test,COc1ccc(-c2nc(CCNC(=O)c3sc(C)nc3C)co2)cc1 +529607,COc1ccc(-c2nc(CCNC(=O)c3c(C)nc(C)s3)co2)cc1,358.12199,[M+H]+,60.0,test,COc1ccc(-c2nc(CCNC(=O)c3sc(C)nc3C)co2)cc1 +529608,COc1ccc(-c2nc(CCNC(=O)c3c(C)nc(C)s3)co2)cc1,358.12199,[M+H]+,30.0,test,COc1ccc(-c2nc(CCNC(=O)c3sc(C)nc3C)co2)cc1 +529609,COc1ccc(-c2nc(CCNC(=O)c3c(C)nc(C)s3)co2)cc1,358.12199,[M+H]+,20.0,test,COc1ccc(-c2nc(CCNC(=O)c3sc(C)nc3C)co2)cc1 +529610,CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1,356.10744,[M-H]-,20.0,test,CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1 +529611,CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1,356.10744,[M-H]-,20.0,test,CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1 +529612,CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1,356.10744,[M-H]-,30.0,test,CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1 +529613,CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1,356.10744,[M-H]-,20.0,test,CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1 +529614,CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1,356.10744,[M-H]-,20.0,test,CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1 +529615,CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1,356.10744,[M-H]-,60.0,test,CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1 +529616,CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1,356.10744,[M-H]-,30.0,test,CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1 +529617,CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1,356.10744,[M-H]-,20.0,test,CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1 +529618,CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1,358.12199,[M+H]+,20.0,test,CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1 +529619,CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1,358.12199,[M+H]+,20.0,test,CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1 +529620,CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1,358.12199,[M+H]+,60.0,test,CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1 +529621,CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1,358.12199,[M+H]+,20.0,test,CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1 +529622,CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1,358.12199,[M+H]+,45.0,test,CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1 +529623,CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1,358.12199,[M+H]+,60.0,test,CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1 +529624,CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1,358.12199,[M+H]+,20.0,test,CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1 +529625,CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1,358.12199,[M+H]+,45.0,test,CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1 +529626,CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1,358.12199,[M+H]+,20.0,test,CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1 +529627,CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1,358.12199,[M+H]+,20.0,test,CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1 +529628,CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1,358.12199,[M+H]+,60.0,test,CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1 +529629,CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1,358.12199,[M+H]+,20.0,test,CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1 +529630,CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1,358.12199,[M+H]+,45.0,test,CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1 +529631,CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1,358.12199,[M+H]+,60.0,test,CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1 +529632,CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1,358.12199,[M+H]+,20.0,test,CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1 +529633,CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1,358.12199,[M+H]+,45.0,test,CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1 +529634,CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1,356.10744,[M-H]-,20.0,test,CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1 +529635,CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1,356.10744,[M-H]-,20.0,test,CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1 +529636,CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1,356.10744,[M-H]-,60.0,test,CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1 +529637,CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1,356.10744,[M-H]-,30.0,test,CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1 +529638,CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1,356.10744,[M-H]-,20.0,test,CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1 +529639,CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1,356.10744,[M-H]-,60.0,test,CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1 +529640,CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1,356.10744,[M-H]-,30.0,test,CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1 +529641,CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1,356.10744,[M-H]-,20.0,test,CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1 +529642,CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1,356.10744,[M-H]-,20.0,test,CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1 +529643,CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1,356.10744,[M-H]-,20.0,test,CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1 +529644,CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1,356.10744,[M-H]-,60.0,test,CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1 +529645,CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1,356.10744,[M-H]-,30.0,test,CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1 +529646,CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1,356.10744,[M-H]-,20.0,test,CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1 +529647,CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1,356.10744,[M-H]-,60.0,test,CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1 +529648,CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1,356.10744,[M-H]-,30.0,test,CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1 +529649,CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1,356.10744,[M-H]-,20.0,test,CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1 +529650,CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1,358.12199,[M+H]+,20.0,test,CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1 +529651,CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1,358.12199,[M+H]+,20.0,test,CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1 +529652,CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1,358.12199,[M+H]+,60.0,test,CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1 +529653,CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1,358.12199,[M+H]+,20.0,test,CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1 +529654,CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1,358.12199,[M+H]+,45.0,test,CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1 +529655,CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1,358.12199,[M+H]+,60.0,test,CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1 +529656,CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1,358.12199,[M+H]+,20.0,test,CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1 +529657,CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1,358.12199,[M+H]+,45.0,test,CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1 +529658,CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1,358.12199,[M+H]+,20.0,test,CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1 +529659,CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1,358.12199,[M+H]+,20.0,test,CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1 +529660,CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1,358.12199,[M+H]+,60.0,test,CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1 +529661,CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1,358.12199,[M+H]+,15.0,test,CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1 +529662,CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1,358.12199,[M+H]+,20.0,test,CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1 +529663,CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1,358.12199,[M+H]+,45.0,test,CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1 +529664,CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1,358.12199,[M+H]+,60.0,test,CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1 +529665,CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1,358.12199,[M+H]+,20.0,test,CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1 +529666,COc1cc2c(cc1)oc(=O)c(-c1nnc(NC3CCCCC3)s1)c2,358.12199,[M+H]+,20.0,test,COc1ccc2oc(=O)c(-c3nnc(NC4CCCCC4)s3)cc2c1 +529667,COc1cc2c(cc1)oc(=O)c(-c1nnc(NC3CCCCC3)s1)c2,358.12199,[M+H]+,20.0,test,COc1ccc2oc(=O)c(-c3nnc(NC4CCCCC4)s3)cc2c1 +529668,COc1cc2c(cc1)oc(=O)c(-c1nnc(NC3CCCCC3)s1)c2,358.12199,[M+H]+,60.0,test,COc1ccc2oc(=O)c(-c3nnc(NC4CCCCC4)s3)cc2c1 +529669,COc1cc2c(cc1)oc(=O)c(-c1nnc(NC3CCCCC3)s1)c2,358.12199,[M+H]+,20.0,test,COc1ccc2oc(=O)c(-c3nnc(NC4CCCCC4)s3)cc2c1 +529670,COc1cc2c(cc1)oc(=O)c(-c1nnc(NC3CCCCC3)s1)c2,358.12199,[M+H]+,45.0,test,COc1ccc2oc(=O)c(-c3nnc(NC4CCCCC4)s3)cc2c1 +529671,COc1cc2c(cc1)oc(=O)c(-c1nnc(NC3CCCCC3)s1)c2,358.12199,[M+H]+,60.0,test,COc1ccc2oc(=O)c(-c3nnc(NC4CCCCC4)s3)cc2c1 +529672,COc1cc2c(cc1)oc(=O)c(-c1nnc(NC3CCCCC3)s1)c2,358.12199,[M+H]+,20.0,test,COc1ccc2oc(=O)c(-c3nnc(NC4CCCCC4)s3)cc2c1 +529673,COc1cc2c(cc1)oc(=O)c(-c1nnc(NC3CCCCC3)s1)c2,358.12199,[M+H]+,45.0,test,COc1ccc2oc(=O)c(-c3nnc(NC4CCCCC4)s3)cc2c1 +529674,Cc1cc(COc2coc(CSc3nncn3C)cc2=O)c(C)cc1,358.12199,[M+H]+,20.0,test,Cc1ccc(C)c(COc2coc(CSc3nncn3C)cc2=O)c1 +529675,Cc1cc(COc2coc(CSc3nncn3C)cc2=O)c(C)cc1,358.12199,[M+H]+,20.0,test,Cc1ccc(C)c(COc2coc(CSc3nncn3C)cc2=O)c1 +529676,Cc1cc(COc2coc(CSc3nncn3C)cc2=O)c(C)cc1,358.12199,[M+H]+,60.0,test,Cc1ccc(C)c(COc2coc(CSc3nncn3C)cc2=O)c1 +529677,Cc1cc(COc2coc(CSc3nncn3C)cc2=O)c(C)cc1,358.12199,[M+H]+,30.0,test,Cc1ccc(C)c(COc2coc(CSc3nncn3C)cc2=O)c1 +529678,Cc1cc(COc2coc(CSc3nncn3C)cc2=O)c(C)cc1,358.12199,[M+H]+,20.0,test,Cc1ccc(C)c(COc2coc(CSc3nncn3C)cc2=O)c1 +529679,CC[C@@H](C)[C@H](NC(=O)c1cc2c(cc1)nc(-n1cccc1)s2)C(=O)O,356.10744,[M-H]-,20.0,test,CC[C@@H](C)[C@H](NC(=O)c1ccc2nc(-n3cccc3)sc2c1)C(=O)O +529680,CC[C@@H](C)[C@H](NC(=O)c1cc2c(cc1)nc(-n1cccc1)s2)C(=O)O,356.10744,[M-H]-,20.0,test,CC[C@@H](C)[C@H](NC(=O)c1ccc2nc(-n3cccc3)sc2c1)C(=O)O +529681,CC[C@@H](C)[C@H](NC(=O)c1cc2c(cc1)nc(-n1cccc1)s2)C(=O)O,356.10744,[M-H]-,60.0,test,CC[C@@H](C)[C@H](NC(=O)c1ccc2nc(-n3cccc3)sc2c1)C(=O)O +529682,CC[C@@H](C)[C@H](NC(=O)c1cc2c(cc1)nc(-n1cccc1)s2)C(=O)O,356.10744,[M-H]-,30.0,test,CC[C@@H](C)[C@H](NC(=O)c1ccc2nc(-n3cccc3)sc2c1)C(=O)O +529683,CC[C@@H](C)[C@H](NC(=O)c1cc2c(cc1)nc(-n1cccc1)s2)C(=O)O,356.10744,[M-H]-,20.0,test,CC[C@@H](C)[C@H](NC(=O)c1ccc2nc(-n3cccc3)sc2c1)C(=O)O +529684,CC[C@@H](C)[C@H](NC(=O)c1cc2c(cc1)nc(-n1cccc1)s2)C(=O)O,356.10744,[M-H]-,60.0,test,CC[C@@H](C)[C@H](NC(=O)c1ccc2nc(-n3cccc3)sc2c1)C(=O)O +529685,CC[C@@H](C)[C@H](NC(=O)c1cc2c(cc1)nc(-n1cccc1)s2)C(=O)O,356.10744,[M-H]-,30.0,test,CC[C@@H](C)[C@H](NC(=O)c1ccc2nc(-n3cccc3)sc2c1)C(=O)O +529686,CC[C@@H](C)[C@H](NC(=O)c1cc2c(cc1)nc(-n1cccc1)s2)C(=O)O,356.10744,[M-H]-,20.0,test,CC[C@@H](C)[C@H](NC(=O)c1ccc2nc(-n3cccc3)sc2c1)C(=O)O +529687,CCC(C)C(NC(=O)c1cc2c(cc1)nc(-n1cccc1)s2)C(=O)O,356.10744,[M-H]-,20.0,test,CCC(C)C(NC(=O)c1ccc2nc(-n3cccc3)sc2c1)C(=O)O +529688,CCC(C)C(NC(=O)c1cc2c(cc1)nc(-n1cccc1)s2)C(=O)O,356.10744,[M-H]-,20.0,test,CCC(C)C(NC(=O)c1ccc2nc(-n3cccc3)sc2c1)C(=O)O +529689,CCC(C)C(NC(=O)c1cc2c(cc1)nc(-n1cccc1)s2)C(=O)O,356.10744,[M-H]-,60.0,test,CCC(C)C(NC(=O)c1ccc2nc(-n3cccc3)sc2c1)C(=O)O +529690,CCC(C)C(NC(=O)c1cc2c(cc1)nc(-n1cccc1)s2)C(=O)O,356.10744,[M-H]-,30.0,test,CCC(C)C(NC(=O)c1ccc2nc(-n3cccc3)sc2c1)C(=O)O +529691,CCC(C)C(NC(=O)c1cc2c(cc1)nc(-n1cccc1)s2)C(=O)O,356.10744,[M-H]-,20.0,test,CCC(C)C(NC(=O)c1ccc2nc(-n3cccc3)sc2c1)C(=O)O +529692,CCC(C)C(NC(=O)c1cc2c(cc1)nc(-n1cccc1)s2)C(=O)O,356.10744,[M-H]-,60.0,test,CCC(C)C(NC(=O)c1ccc2nc(-n3cccc3)sc2c1)C(=O)O +529693,CCC(C)C(NC(=O)c1cc2c(cc1)nc(-n1cccc1)s2)C(=O)O,356.10744,[M-H]-,30.0,test,CCC(C)C(NC(=O)c1ccc2nc(-n3cccc3)sc2c1)C(=O)O +529694,CCC(C)C(NC(=O)c1cc2c(cc1)nc(-n1cccc1)s2)C(=O)O,356.10744,[M-H]-,20.0,test,CCC(C)C(NC(=O)c1ccc2nc(-n3cccc3)sc2c1)C(=O)O +529695,CCC(C)C(NC(=O)c1cc2c(cc1)nc(-n1cccc1)s2)C(=O)O,358.12199,[M+H]+,20.0,test,CCC(C)C(NC(=O)c1ccc2nc(-n3cccc3)sc2c1)C(=O)O +529696,CCC(C)C(NC(=O)c1cc2c(cc1)nc(-n1cccc1)s2)C(=O)O,358.12199,[M+H]+,20.0,test,CCC(C)C(NC(=O)c1ccc2nc(-n3cccc3)sc2c1)C(=O)O +529697,CCC(C)C(NC(=O)c1cc2c(cc1)nc(-n1cccc1)s2)C(=O)O,358.12199,[M+H]+,60.0,test,CCC(C)C(NC(=O)c1ccc2nc(-n3cccc3)sc2c1)C(=O)O +529698,CCC(C)C(NC(=O)c1cc2c(cc1)nc(-n1cccc1)s2)C(=O)O,358.12199,[M+H]+,30.0,test,CCC(C)C(NC(=O)c1ccc2nc(-n3cccc3)sc2c1)C(=O)O +529699,CCC(C)C(NC(=O)c1cc2c(cc1)nc(-n1cccc1)s2)C(=O)O,358.12199,[M+H]+,20.0,test,CCC(C)C(NC(=O)c1ccc2nc(-n3cccc3)sc2c1)C(=O)O +529700,CC[C@@H](C)[C@H](NC(=O)c1cc2c(cc1)nc(-n1cccc1)s2)C(=O)O,358.12199,[M+H]+,20.0,test,CC[C@@H](C)[C@H](NC(=O)c1ccc2nc(-n3cccc3)sc2c1)C(=O)O +529701,CC[C@@H](C)[C@H](NC(=O)c1cc2c(cc1)nc(-n1cccc1)s2)C(=O)O,358.12199,[M+H]+,20.0,test,CC[C@@H](C)[C@H](NC(=O)c1ccc2nc(-n3cccc3)sc2c1)C(=O)O +529702,CC[C@@H](C)[C@H](NC(=O)c1cc2c(cc1)nc(-n1cccc1)s2)C(=O)O,358.12199,[M+H]+,60.0,test,CC[C@@H](C)[C@H](NC(=O)c1ccc2nc(-n3cccc3)sc2c1)C(=O)O +529703,CC[C@@H](C)[C@H](NC(=O)c1cc2c(cc1)nc(-n1cccc1)s2)C(=O)O,358.12199,[M+H]+,30.0,test,CC[C@@H](C)[C@H](NC(=O)c1ccc2nc(-n3cccc3)sc2c1)C(=O)O +529704,CC[C@@H](C)[C@H](NC(=O)c1cc2c(cc1)nc(-n1cccc1)s2)C(=O)O,358.12199,[M+H]+,20.0,test,CC[C@@H](C)[C@H](NC(=O)c1ccc2nc(-n3cccc3)sc2c1)C(=O)O +529705,CN(C(=O)CN1c2ccccc2N(C2CC2)S1(=O)=O)c1ccccc1,358.12199,[M+H]+,20.0,test,CN(C(=O)CN1c2ccccc2N(C2CC2)S1(=O)=O)c1ccccc1 +529706,CN(C(=O)CN1c2ccccc2N(C2CC2)S1(=O)=O)c1ccccc1,358.12199,[M+H]+,20.0,test,CN(C(=O)CN1c2ccccc2N(C2CC2)S1(=O)=O)c1ccccc1 +529707,CN(C(=O)CN1c2ccccc2N(C2CC2)S1(=O)=O)c1ccccc1,358.12199,[M+H]+,60.0,test,CN(C(=O)CN1c2ccccc2N(C2CC2)S1(=O)=O)c1ccccc1 +529708,CN(C(=O)CN1c2ccccc2N(C2CC2)S1(=O)=O)c1ccccc1,358.12199,[M+H]+,15.0,test,CN(C(=O)CN1c2ccccc2N(C2CC2)S1(=O)=O)c1ccccc1 +529709,CN(C(=O)CN1c2ccccc2N(C2CC2)S1(=O)=O)c1ccccc1,358.12199,[M+H]+,20.0,test,CN(C(=O)CN1c2ccccc2N(C2CC2)S1(=O)=O)c1ccccc1 +529710,CN(C(=O)CN1c2ccccc2N(C2CC2)S1(=O)=O)c1ccccc1,358.12199,[M+H]+,20.0,test,CN(C(=O)CN1c2ccccc2N(C2CC2)S1(=O)=O)c1ccccc1 +529711,CN(C(=O)CN1c2ccccc2N(C2CC2)S1(=O)=O)c1ccccc1,358.12199,[M+H]+,15.0,test,CN(C(=O)CN1c2ccccc2N(C2CC2)S1(=O)=O)c1ccccc1 +529712,CN(C(=O)CN1c2ccccc2N(C2CC2)S1(=O)=O)c1ccccc1,358.12199,[M+H]+,60.0,test,CN(C(=O)CN1c2ccccc2N(C2CC2)S1(=O)=O)c1ccccc1 +529713,c1ccc2c(c1)CSc1ccccc1C2CNC1=NCCN1,354.12817,[M+FA]-,15.0,test,c1ccc2c(c1)CSc1ccccc1C2CNC1=NCCN1 +529714,c1ccc2c(c1)CSc1ccccc1C2CNC1=NCCN1,354.12817,[M+FA]-,60.0,test,c1ccc2c(c1)CSc1ccccc1C2CNC1=NCCN1 +529715,c1ccc2c(c1)CSc1ccccc1C2CNC1=NCCN1,354.12817,[M+FA]-,20.0,test,c1ccc2c(c1)CSc1ccccc1C2CNC1=NCCN1 +529716,c1ccc2c(c1)CSc1ccccc1C2CNC1=NCCN1,354.12817,[M+FA]-,15.0,test,c1ccc2c(c1)CSc1ccccc1C2CNC1=NCCN1 +529717,c1ccc2c(c1)CSc1ccccc1C2CNC1=NCCN1,310.13725,[M+H]+,20.0,test,c1ccc2c(c1)CSc1ccccc1C2CNC1=NCCN1 +529718,c1ccc2c(c1)CSc1ccccc1C2CNC1=NCCN1,310.13725,[M+H]+,20.0,test,c1ccc2c(c1)CSc1ccccc1C2CNC1=NCCN1 +529719,c1ccc2c(c1)CSc1ccccc1C2CNC1=NCCN1,310.13725,[M+H]+,60.0,test,c1ccc2c(c1)CSc1ccccc1C2CNC1=NCCN1 +529720,c1ccc2c(c1)CSc1ccccc1C2CNC1=NCCN1,310.13725,[M+H]+,30.0,test,c1ccc2c(c1)CSc1ccccc1C2CNC1=NCCN1 +529721,c1ccc2c(c1)CSc1ccccc1C2CNC1=NCCN1,310.13725,[M+H]+,20.0,test,c1ccc2c(c1)CSc1ccccc1C2CNC1=NCCN1 +529722,COc1cc(NC(=O)NCc2c(-n3ccnc3)nccc2)c(OC)cc1,352.14151,[M-H]-,20.0,test,COc1ccc(OC)c(NC(=O)NCc2cccnc2-n2ccnc2)c1 +529723,COc1cc(NC(=O)NCc2c(-n3ccnc3)nccc2)c(OC)cc1,352.14151,[M-H]-,20.0,test,COc1ccc(OC)c(NC(=O)NCc2cccnc2-n2ccnc2)c1 +529724,COc1cc(NC(=O)NCc2c(-n3ccnc3)nccc2)c(OC)cc1,352.14151,[M-H]-,60.0,test,COc1ccc(OC)c(NC(=O)NCc2cccnc2-n2ccnc2)c1 +529725,COc1cc(NC(=O)NCc2c(-n3ccnc3)nccc2)c(OC)cc1,352.14151,[M-H]-,15.0,test,COc1ccc(OC)c(NC(=O)NCc2cccnc2-n2ccnc2)c1 +529726,COc1cc(NC(=O)NCc2c(-n3ccnc3)nccc2)c(OC)cc1,352.14151,[M-H]-,20.0,test,COc1ccc(OC)c(NC(=O)NCc2cccnc2-n2ccnc2)c1 +529727,COc1cc(NC(=O)NCc2c(-n3ccnc3)nccc2)c(OC)cc1,388.11819,[M+Cl]-,20.0,test,COc1ccc(OC)c(NC(=O)NCc2cccnc2-n2ccnc2)c1 +529728,COc1cc(NC(=O)NCc2c(-n3ccnc3)nccc2)c(OC)cc1,398.14699,[M+FA]-,20.0,test,COc1ccc(OC)c(NC(=O)NCc2cccnc2-n2ccnc2)c1 +529729,COc1cc(NC(=O)NCc2c(-n3ccnc3)nccc2)c(OC)cc1,398.14699,[M+FA]-,20.0,test,COc1ccc(OC)c(NC(=O)NCc2cccnc2-n2ccnc2)c1 +529730,COc1cc(NC(=O)NCc2c(-n3ccnc3)nccc2)c(OC)cc1,398.14699,[M+FA]-,60.0,test,COc1ccc(OC)c(NC(=O)NCc2cccnc2-n2ccnc2)c1 +529731,COc1cc(NC(=O)NCc2c(-n3ccnc3)nccc2)c(OC)cc1,398.14699,[M+FA]-,15.0,test,COc1ccc(OC)c(NC(=O)NCc2cccnc2-n2ccnc2)c1 +529732,COc1cc(NC(=O)NCc2c(-n3ccnc3)nccc2)c(OC)cc1,398.14699,[M+FA]-,20.0,test,COc1ccc(OC)c(NC(=O)NCc2cccnc2-n2ccnc2)c1 +529733,COc1cc(NC(=O)c2c(C)n(Cc3ccncc3)nn2)cc(OC)c1,354.15607,[M+H]+,20.0,test,COc1cc(NC(=O)c2nnn(Cc3ccncc3)c2C)cc(OC)c1 +529734,COc1cc(NC(=O)c2c(C)n(Cc3ccncc3)nn2)cc(OC)c1,354.15607,[M+H]+,20.0,test,COc1cc(NC(=O)c2nnn(Cc3ccncc3)c2C)cc(OC)c1 +529735,COc1cc(NC(=O)c2c(C)n(Cc3ccncc3)nn2)cc(OC)c1,354.15607,[M+H]+,60.0,test,COc1cc(NC(=O)c2nnn(Cc3ccncc3)c2C)cc(OC)c1 +529736,COc1cc(NC(=O)c2c(C)n(Cc3ccncc3)nn2)cc(OC)c1,354.15607,[M+H]+,30.0,test,COc1cc(NC(=O)c2nnn(Cc3ccncc3)c2C)cc(OC)c1 +529737,COc1cc(NC(=O)c2c(C)n(Cc3ccncc3)nn2)cc(OC)c1,354.15607,[M+H]+,20.0,test,COc1cc(NC(=O)c2nnn(Cc3ccncc3)c2C)cc(OC)c1 +529738,COc1cc(NC(=O)NCc2c(-n3ccnc3)nccc2)c(OC)cc1,354.15607,[M+H]+,20.0,test,COc1ccc(OC)c(NC(=O)NCc2cccnc2-n2ccnc2)c1 +529739,COc1cc(NC(=O)NCc2c(-n3ccnc3)nccc2)c(OC)cc1,354.15607,[M+H]+,20.0,test,COc1ccc(OC)c(NC(=O)NCc2cccnc2-n2ccnc2)c1 +529740,COc1cc(NC(=O)NCc2c(-n3ccnc3)nccc2)c(OC)cc1,354.15607,[M+H]+,60.0,test,COc1ccc(OC)c(NC(=O)NCc2cccnc2-n2ccnc2)c1 +529741,COc1cc(NC(=O)NCc2c(-n3ccnc3)nccc2)c(OC)cc1,354.15607,[M+H]+,30.0,test,COc1ccc(OC)c(NC(=O)NCc2cccnc2-n2ccnc2)c1 +529742,COc1cc(NC(=O)NCc2c(-n3ccnc3)nccc2)c(OC)cc1,354.15607,[M+H]+,20.0,test,COc1ccc(OC)c(NC(=O)NCc2cccnc2-n2ccnc2)c1 +529743,COc1cc(NC(=O)NCc2c(-n3ccnc3)nccc2)c(OC)cc1,354.15607,[M+H]+,60.0,test,COc1ccc(OC)c(NC(=O)NCc2cccnc2-n2ccnc2)c1 +529744,COc1cc(NC(=O)NCc2c(-n3ccnc3)nccc2)c(OC)cc1,354.15607,[M+H]+,30.0,test,COc1ccc(OC)c(NC(=O)NCc2cccnc2-n2ccnc2)c1 +529745,COc1cc(NC(=O)NCc2c(-n3ccnc3)nccc2)c(OC)cc1,354.15607,[M+H]+,20.0,test,COc1ccc(OC)c(NC(=O)NCc2cccnc2-n2ccnc2)c1 +529746,COc1ccc(-c2noc(Nc3nc(N4CCOCC4)ncc3)c2)cc1,352.14151,[M-H]-,20.0,test,COc1ccc(-c2cc(Nc3ccnc(N4CCOCC4)n3)on2)cc1 +529747,COc1ccc(-c2noc(Nc3nc(N4CCOCC4)ncc3)c2)cc1,352.14151,[M-H]-,20.0,test,COc1ccc(-c2cc(Nc3ccnc(N4CCOCC4)n3)on2)cc1 +529748,COc1ccc(-c2noc(Nc3nc(N4CCOCC4)ncc3)c2)cc1,352.14151,[M-H]-,60.0,test,COc1ccc(-c2cc(Nc3ccnc(N4CCOCC4)n3)on2)cc1 +529749,COc1ccc(-c2noc(Nc3nc(N4CCOCC4)ncc3)c2)cc1,352.14151,[M-H]-,30.0,test,COc1ccc(-c2cc(Nc3ccnc(N4CCOCC4)n3)on2)cc1 +529750,COc1ccc(-c2noc(Nc3nc(N4CCOCC4)ncc3)c2)cc1,352.14151,[M-H]-,20.0,test,COc1ccc(-c2cc(Nc3ccnc(N4CCOCC4)n3)on2)cc1 +529751,COc1ccc(-c2noc(Nc3nc(N4CCOCC4)ncc3)c2)cc1,352.14151,[M-H]-,60.0,test,COc1ccc(-c2cc(Nc3ccnc(N4CCOCC4)n3)on2)cc1 +529752,COc1ccc(-c2noc(Nc3nc(N4CCOCC4)ncc3)c2)cc1,352.14151,[M-H]-,30.0,test,COc1ccc(-c2cc(Nc3ccnc(N4CCOCC4)n3)on2)cc1 +529753,COc1ccc(-c2noc(Nc3nc(N4CCOCC4)ncc3)c2)cc1,352.14151,[M-H]-,20.0,test,COc1ccc(-c2cc(Nc3ccnc(N4CCOCC4)n3)on2)cc1 +529754,COc1ccc(-c2noc(Nc3nc(N4CCOCC4)ncc3)c2)cc1,354.15607,[M+H]+,20.0,test,COc1ccc(-c2cc(Nc3ccnc(N4CCOCC4)n3)on2)cc1 +529755,COc1ccc(-c2noc(Nc3nc(N4CCOCC4)ncc3)c2)cc1,354.15607,[M+H]+,20.0,test,COc1ccc(-c2cc(Nc3ccnc(N4CCOCC4)n3)on2)cc1 +529756,COc1ccc(-c2noc(Nc3nc(N4CCOCC4)ncc3)c2)cc1,354.15607,[M+H]+,60.0,test,COc1ccc(-c2cc(Nc3ccnc(N4CCOCC4)n3)on2)cc1 +529757,COc1ccc(-c2noc(Nc3nc(N4CCOCC4)ncc3)c2)cc1,354.15607,[M+H]+,30.0,test,COc1ccc(-c2cc(Nc3ccnc(N4CCOCC4)n3)on2)cc1 +529758,COc1ccc(-c2noc(Nc3nc(N4CCOCC4)ncc3)c2)cc1,354.15607,[M+H]+,20.0,test,COc1ccc(-c2cc(Nc3ccnc(N4CCOCC4)n3)on2)cc1 +529759,COc1ccc(-c2noc(Nc3nc(N4CCOCC4)ncc3)c2)cc1,354.15607,[M+H]+,60.0,test,COc1ccc(-c2cc(Nc3ccnc(N4CCOCC4)n3)on2)cc1 +529760,COc1ccc(-c2noc(Nc3nc(N4CCOCC4)ncc3)c2)cc1,354.15607,[M+H]+,30.0,test,COc1ccc(-c2cc(Nc3ccnc(N4CCOCC4)n3)on2)cc1 +529761,COc1ccc(-c2noc(Nc3nc(N4CCOCC4)ncc3)c2)cc1,354.15607,[M+H]+,20.0,test,COc1ccc(-c2cc(Nc3ccnc(N4CCOCC4)n3)on2)cc1 +529762,COc1c(OC)cc(C2N=C(N)Nc3nc4ccccc4n32)c(OC)c1,352.14151,[M-H]-,20.0,test,COc1cc(OC)c(C2N=C(N)Nc3nc4ccccc4n32)cc1OC +529763,COc1c(OC)cc(C2N=C(N)Nc3nc4ccccc4n32)c(OC)c1,352.14151,[M-H]-,20.0,test,COc1cc(OC)c(C2N=C(N)Nc3nc4ccccc4n32)cc1OC +529764,COc1c(OC)cc(C2N=C(N)Nc3nc4ccccc4n32)c(OC)c1,352.14151,[M-H]-,60.0,test,COc1cc(OC)c(C2N=C(N)Nc3nc4ccccc4n32)cc1OC +529765,COc1c(OC)cc(C2N=C(N)Nc3nc4ccccc4n32)c(OC)c1,352.14151,[M-H]-,30.0,test,COc1cc(OC)c(C2N=C(N)Nc3nc4ccccc4n32)cc1OC +529766,COc1c(OC)cc(C2N=C(N)Nc3nc4ccccc4n32)c(OC)c1,352.14151,[M-H]-,20.0,test,COc1cc(OC)c(C2N=C(N)Nc3nc4ccccc4n32)cc1OC +529767,COC(=O)c1c(N)n(-c2cc(Oc3c(C)ccc(C)c3)nc(C)n2)nc1,354.15607,[M+H]+,20.0,test,COC(=O)c1cnn(-c2cc(Oc3cc(C)ccc3C)nc(C)n2)c1N +529768,COC(=O)c1c(N)n(-c2cc(Oc3c(C)ccc(C)c3)nc(C)n2)nc1,354.15607,[M+H]+,20.0,test,COC(=O)c1cnn(-c2cc(Oc3cc(C)ccc3C)nc(C)n2)c1N +529769,COC(=O)c1c(N)n(-c2cc(Oc3c(C)ccc(C)c3)nc(C)n2)nc1,354.15607,[M+H]+,60.0,test,COC(=O)c1cnn(-c2cc(Oc3cc(C)ccc3C)nc(C)n2)c1N +529770,COC(=O)c1c(N)n(-c2cc(Oc3c(C)ccc(C)c3)nc(C)n2)nc1,354.15607,[M+H]+,30.0,test,COC(=O)c1cnn(-c2cc(Oc3cc(C)ccc3C)nc(C)n2)c1N +529771,COC(=O)c1c(N)n(-c2cc(Oc3c(C)ccc(C)c3)nc(C)n2)nc1,354.15607,[M+H]+,20.0,test,COC(=O)c1cnn(-c2cc(Oc3cc(C)ccc3C)nc(C)n2)c1N +529772,COc1c(OC)cc(C2N=C(N)Nc3nc4ccccc4n32)c(OC)c1,354.15607,[M+H]+,20.0,test,COc1cc(OC)c(C2N=C(N)Nc3nc4ccccc4n32)cc1OC +529773,COc1c(OC)cc(C2N=C(N)Nc3nc4ccccc4n32)c(OC)c1,354.15607,[M+H]+,20.0,test,COc1cc(OC)c(C2N=C(N)Nc3nc4ccccc4n32)cc1OC +529774,COc1c(OC)cc(C2N=C(N)Nc3nc4ccccc4n32)c(OC)c1,354.15607,[M+H]+,60.0,test,COc1cc(OC)c(C2N=C(N)Nc3nc4ccccc4n32)cc1OC +529775,COc1c(OC)cc(C2N=C(N)Nc3nc4ccccc4n32)c(OC)c1,354.15607,[M+H]+,30.0,test,COc1cc(OC)c(C2N=C(N)Nc3nc4ccccc4n32)cc1OC +529776,COc1c(OC)cc(C2N=C(N)Nc3nc4ccccc4n32)c(OC)c1,354.15607,[M+H]+,20.0,test,COc1cc(OC)c(C2N=C(N)Nc3nc4ccccc4n32)cc1OC +529777,COc1c(OC)cc(C2N=C(N)Nc3nc4ccccc4n32)c(OC)c1,354.15607,[M+H]+,60.0,test,COc1cc(OC)c(C2N=C(N)Nc3nc4ccccc4n32)cc1OC +529778,COc1c(OC)cc(C2N=C(N)Nc3nc4ccccc4n32)c(OC)c1,354.15607,[M+H]+,30.0,test,COc1cc(OC)c(C2N=C(N)Nc3nc4ccccc4n32)cc1OC +529779,COc1c(OC)cc(C2N=C(N)Nc3nc4ccccc4n32)c(OC)c1,354.15607,[M+H]+,20.0,test,COc1cc(OC)c(C2N=C(N)Nc3nc4ccccc4n32)cc1OC +529780,CNc1nc(SCC(N)=O)nc2nc3c(CCCC3)c(-c3cccs3)c12,386.11038,[M+H]+,20.0,test,CNc1nc(SCC(N)=O)nc2nc3c(c(-c4cccs4)c12)CCCC3 +529781,CNc1nc(SCC(N)=O)nc2nc3c(CCCC3)c(-c3cccs3)c12,386.11038,[M+H]+,20.0,test,CNc1nc(SCC(N)=O)nc2nc3c(c(-c4cccs4)c12)CCCC3 +529782,CNc1nc(SCC(N)=O)nc2nc3c(CCCC3)c(-c3cccs3)c12,386.11038,[M+H]+,60.0,test,CNc1nc(SCC(N)=O)nc2nc3c(c(-c4cccs4)c12)CCCC3 +529783,CNc1nc(SCC(N)=O)nc2nc3c(CCCC3)c(-c3cccs3)c12,386.11038,[M+H]+,20.0,test,CNc1nc(SCC(N)=O)nc2nc3c(c(-c4cccs4)c12)CCCC3 +529784,CNc1nc(SCC(N)=O)nc2nc3c(CCCC3)c(-c3cccs3)c12,386.11038,[M+H]+,45.0,test,CNc1nc(SCC(N)=O)nc2nc3c(c(-c4cccs4)c12)CCCC3 +529785,c1ccc2c(N3CCN(c4ncnc5c4CCC5)CC3)nsc2c1,320.13283,[M+H-H2O]+,20.0,test,c1ccc2c(N3CCN(c4ncnc5c4CCC5)CC3)nsc2c1 +529786,c1ccc2c(N3CCN(c4ncnc5c4CCC5)CC3)nsc2c1,320.13283,[M+H-H2O]+,20.0,test,c1ccc2c(N3CCN(c4ncnc5c4CCC5)CC3)nsc2c1 +529787,c1ccc2c(N3CCN(c4ncnc5c4CCC5)CC3)nsc2c1,320.13283,[M+H-H2O]+,45.0,test,c1ccc2c(N3CCN(c4ncnc5c4CCC5)CC3)nsc2c1 +529788,c1ccc2c(N3CCN(c4ncnc5c4CCC5)CC3)nsc2c1,320.13283,[M+H-H2O]+,60.0,test,c1ccc2c(N3CCN(c4ncnc5c4CCC5)CC3)nsc2c1 +529789,c1ccc2c(N3CCN(c4ncnc5c4CCC5)CC3)nsc2c1,320.13283,[M+H-H2O]+,20.0,test,c1ccc2c(N3CCN(c4ncnc5c4CCC5)CC3)nsc2c1 +529790,c1ccc2c(N3CCN(c4ncnc5c4CCC5)CC3)nsc2c1,338.14339,[M+H]+,20.0,test,c1ccc2c(N3CCN(c4ncnc5c4CCC5)CC3)nsc2c1 +529791,c1ccc2c(N3CCN(c4ncnc5c4CCC5)CC3)nsc2c1,338.14339,[M+H]+,20.0,test,c1ccc2c(N3CCN(c4ncnc5c4CCC5)CC3)nsc2c1 +529792,c1ccc2c(N3CCN(c4ncnc5c4CCC5)CC3)nsc2c1,338.14339,[M+H]+,60.0,test,c1ccc2c(N3CCN(c4ncnc5c4CCC5)CC3)nsc2c1 +529793,c1ccc2c(N3CCN(c4ncnc5c4CCC5)CC3)nsc2c1,338.14339,[M+H]+,15.0,test,c1ccc2c(N3CCN(c4ncnc5c4CCC5)CC3)nsc2c1 +529794,c1ccc2c(N3CCN(c4ncnc5c4CCC5)CC3)nsc2c1,338.14339,[M+H]+,20.0,test,c1ccc2c(N3CCN(c4ncnc5c4CCC5)CC3)nsc2c1 +529795,Cc1ccc(N2CC3CN(c4nc5ccccc5s4)CC3C2)nn1,338.14339,[M+H]+,20.0,test,Cc1ccc(N2CC3CN(c4nc5ccccc5s4)CC3C2)nn1 +529796,Cc1ccc(N2CC3CN(c4nc5ccccc5s4)CC3C2)nn1,338.14339,[M+H]+,20.0,test,Cc1ccc(N2CC3CN(c4nc5ccccc5s4)CC3C2)nn1 +529797,Cc1ccc(N2CC3CN(c4nc5ccccc5s4)CC3C2)nn1,338.14339,[M+H]+,60.0,test,Cc1ccc(N2CC3CN(c4nc5ccccc5s4)CC3C2)nn1 +529798,Cc1ccc(N2CC3CN(c4nc5ccccc5s4)CC3C2)nn1,338.14339,[M+H]+,20.0,test,Cc1ccc(N2CC3CN(c4nc5ccccc5s4)CC3C2)nn1 +529799,Cc1ccc(N2CC3CN(c4nc5ccccc5s4)CC3C2)nn1,338.14339,[M+H]+,60.0,test,Cc1ccc(N2CC3CN(c4nc5ccccc5s4)CC3C2)nn1 +529800,Cc1ccc(N2CC3CN(c4nc5ccccc5s4)CC3C2)nn1,338.14339,[M+H]+,20.0,test,Cc1ccc(N2CC3CN(c4nc5ccccc5s4)CC3C2)nn1 +529801,c1cnc2nc(C3CCN(c4nnc(C5CC5)s4)CC3)ccc2c1,338.14339,[M+H]+,20.0,test,c1cnc2nc(C3CCN(c4nnc(C5CC5)s4)CC3)ccc2c1 +529802,c1cnc2nc(C3CCN(c4nnc(C5CC5)s4)CC3)ccc2c1,338.14339,[M+H]+,20.0,test,c1cnc2nc(C3CCN(c4nnc(C5CC5)s4)CC3)ccc2c1 +529803,c1cnc2nc(C3CCN(c4nnc(C5CC5)s4)CC3)ccc2c1,338.14339,[M+H]+,60.0,test,c1cnc2nc(C3CCN(c4nnc(C5CC5)s4)CC3)ccc2c1 +529804,c1cnc2nc(C3CCN(c4nnc(C5CC5)s4)CC3)ccc2c1,338.14339,[M+H]+,20.0,test,c1cnc2nc(C3CCN(c4nnc(C5CC5)s4)CC3)ccc2c1 +529805,c1cnc2nc(C3CCN(c4nnc(C5CC5)s4)CC3)ccc2c1,338.14339,[M+H]+,60.0,test,c1cnc2nc(C3CCN(c4nnc(C5CC5)s4)CC3)ccc2c1 +529806,c1cnc2nc(C3CCN(c4nnc(C5CC5)s4)CC3)ccc2c1,338.14339,[M+H]+,20.0,test,c1cnc2nc(C3CCN(c4nnc(C5CC5)s4)CC3)ccc2c1 +529807,c1cnc2nc(C3CCN(c4nnc(C5CC5)s4)CC3)ccc2c1,338.14339,[M+H]+,20.0,test,c1cnc2nc(C3CCN(c4nnc(C5CC5)s4)CC3)ccc2c1 +529808,c1cnc2nc(C3CCN(c4nnc(C5CC5)s4)CC3)ccc2c1,338.14339,[M+H]+,45.0,test,c1cnc2nc(C3CCN(c4nnc(C5CC5)s4)CC3)ccc2c1 +529809,c1cnc2nc(C3CCN(c4nnc(C5CC5)s4)CC3)ccc2c1,338.14339,[M+H]+,60.0,test,c1cnc2nc(C3CCN(c4nnc(C5CC5)s4)CC3)ccc2c1 +529810,c1cnc2nc(C3CCN(c4nnc(C5CC5)s4)CC3)ccc2c1,338.14339,[M+H]+,20.0,test,c1cnc2nc(C3CCN(c4nnc(C5CC5)s4)CC3)ccc2c1 +529811,c1cnc2nc(C3CCN(c4nnc(C5CC5)s4)CC3)ccc2c1,338.14339,[M+H]+,60.0,test,c1cnc2nc(C3CCN(c4nnc(C5CC5)s4)CC3)ccc2c1 +529812,c1cnc2nc(C3CCN(c4nnc(C5CC5)s4)CC3)ccc2c1,338.14339,[M+H]+,45.0,test,c1cnc2nc(C3CCN(c4nnc(C5CC5)s4)CC3)ccc2c1 +529813,c1cnc2nc(C3CCN(c4nnc(C5CC5)s4)CC3)ccc2c1,338.14339,[M+H]+,20.0,test,c1cnc2nc(C3CCN(c4nnc(C5CC5)s4)CC3)ccc2c1 +529814,c1ccc2c(N3CCN(c4ccnc(C5CC5)n4)CC3)nsc2c1,338.14339,[M+H]+,20.0,test,c1ccc2c(N3CCN(c4ccnc(C5CC5)n4)CC3)nsc2c1 +529815,c1ccc2c(N3CCN(c4ccnc(C5CC5)n4)CC3)nsc2c1,338.14339,[M+H]+,20.0,test,c1ccc2c(N3CCN(c4ccnc(C5CC5)n4)CC3)nsc2c1 +529816,c1ccc2c(N3CCN(c4ccnc(C5CC5)n4)CC3)nsc2c1,338.14339,[M+H]+,60.0,test,c1ccc2c(N3CCN(c4ccnc(C5CC5)n4)CC3)nsc2c1 +529817,c1ccc2c(N3CCN(c4ccnc(C5CC5)n4)CC3)nsc2c1,338.14339,[M+H]+,20.0,test,c1ccc2c(N3CCN(c4ccnc(C5CC5)n4)CC3)nsc2c1 +529818,c1ccc2c(N3CCN(c4ccnc(C5CC5)n4)CC3)nsc2c1,338.14339,[M+H]+,20.0,test,c1ccc2c(N3CCN(c4ccnc(C5CC5)n4)CC3)nsc2c1 +529819,c1ccc2c(N3CCN(c4ccnc(C5CC5)n4)CC3)nsc2c1,338.14339,[M+H]+,60.0,test,c1ccc2c(N3CCN(c4ccnc(C5CC5)n4)CC3)nsc2c1 +529820,O=C(Nc1cnc(-n2nccn2)cc1)N1CCC(c2cnccc2)CC1,348.15783,[M-H]-,20.0,test,O=C(Nc1ccc(-n2nccn2)nc1)N1CCC(c2cccnc2)CC1 +529821,O=C(Nc1cnc(-n2nccn2)cc1)N1CCC(c2cnccc2)CC1,348.15783,[M-H]-,20.0,test,O=C(Nc1ccc(-n2nccn2)nc1)N1CCC(c2cccnc2)CC1 +529822,O=C(Nc1cnc(-n2nccn2)cc1)N1CCC(c2cnccc2)CC1,348.15783,[M-H]-,60.0,test,O=C(Nc1ccc(-n2nccn2)nc1)N1CCC(c2cccnc2)CC1 +529823,O=C(Nc1cnc(-n2nccn2)cc1)N1CCC(c2cnccc2)CC1,348.15783,[M-H]-,20.0,test,O=C(Nc1ccc(-n2nccn2)nc1)N1CCC(c2cccnc2)CC1 +529824,O=C(Nc1cnc(-n2nccn2)cc1)N1CCC(c2cnccc2)CC1,348.15783,[M-H]-,45.0,test,O=C(Nc1ccc(-n2nccn2)nc1)N1CCC(c2cccnc2)CC1 +529825,O=C(Nc1cnc(-n2nccn2)cc1)N1CCC(c2cnccc2)CC1,348.15783,[M-H]-,60.0,test,O=C(Nc1ccc(-n2nccn2)nc1)N1CCC(c2cccnc2)CC1 +529826,O=C(Nc1cnc(-n2nccn2)cc1)N1CCC(c2cnccc2)CC1,348.15783,[M-H]-,20.0,test,O=C(Nc1ccc(-n2nccn2)nc1)N1CCC(c2cccnc2)CC1 +529827,O=C(Nc1cnc(-n2nccn2)cc1)N1CCC(c2cnccc2)CC1,348.15783,[M-H]-,45.0,test,O=C(Nc1ccc(-n2nccn2)nc1)N1CCC(c2cccnc2)CC1 +529828,Cc1cc(-n2ncc(Nc3nc4c(cnn4C)c(=O)[nH]3)c2C)c(C)cc1,348.15783,[M-H]-,20.0,test,Cc1ccc(C)c(-n2ncc(Nc3nc4c(cnn4C)c(=O)[nH]3)c2C)c1 +529829,Cc1cc(-n2ncc(Nc3nc4c(cnn4C)c(=O)[nH]3)c2C)c(C)cc1,348.15783,[M-H]-,20.0,test,Cc1ccc(C)c(-n2ncc(Nc3nc4c(cnn4C)c(=O)[nH]3)c2C)c1 +529830,Cc1cc(-n2ncc(Nc3nc4c(cnn4C)c(=O)[nH]3)c2C)c(C)cc1,348.15783,[M-H]-,60.0,test,Cc1ccc(C)c(-n2ncc(Nc3nc4c(cnn4C)c(=O)[nH]3)c2C)c1 +529831,Cc1cc(-n2ncc(Nc3nc4c(cnn4C)c(=O)[nH]3)c2C)c(C)cc1,348.15783,[M-H]-,20.0,test,Cc1ccc(C)c(-n2ncc(Nc3nc4c(cnn4C)c(=O)[nH]3)c2C)c1 +529832,Cc1cc(-n2ncc(Nc3nc4c(cnn4C)c(=O)[nH]3)c2C)c(C)cc1,348.15783,[M-H]-,45.0,test,Cc1ccc(C)c(-n2ncc(Nc3nc4c(cnn4C)c(=O)[nH]3)c2C)c1 +529833,Cc1cc(-n2ncc(Nc3nc4c(cnn4C)c(=O)[nH]3)c2C)c(C)cc1,348.15783,[M-H]-,60.0,test,Cc1ccc(C)c(-n2ncc(Nc3nc4c(cnn4C)c(=O)[nH]3)c2C)c1 +529834,Cc1cc(-n2ncc(Nc3nc4c(cnn4C)c(=O)[nH]3)c2C)c(C)cc1,348.15783,[M-H]-,20.0,test,Cc1ccc(C)c(-n2ncc(Nc3nc4c(cnn4C)c(=O)[nH]3)c2C)c1 +529835,Cc1cc(-n2ncc(Nc3nc4c(cnn4C)c(=O)[nH]3)c2C)c(C)cc1,348.15783,[M-H]-,45.0,test,Cc1ccc(C)c(-n2ncc(Nc3nc4c(cnn4C)c(=O)[nH]3)c2C)c1 +529836,O=C(Nc1cnc(-n2nccn2)cc1)N1CCC(c2cnccc2)CC1,350.17238,[M+H]+,20.0,test,O=C(Nc1ccc(-n2nccn2)nc1)N1CCC(c2cccnc2)CC1 +529837,O=C(Nc1cnc(-n2nccn2)cc1)N1CCC(c2cnccc2)CC1,350.17238,[M+H]+,20.0,test,O=C(Nc1ccc(-n2nccn2)nc1)N1CCC(c2cccnc2)CC1 +529838,O=C(Nc1cnc(-n2nccn2)cc1)N1CCC(c2cnccc2)CC1,350.17238,[M+H]+,60.0,test,O=C(Nc1ccc(-n2nccn2)nc1)N1CCC(c2cccnc2)CC1 +529839,O=C(Nc1cnc(-n2nccn2)cc1)N1CCC(c2cnccc2)CC1,350.17238,[M+H]+,30.0,test,O=C(Nc1ccc(-n2nccn2)nc1)N1CCC(c2cccnc2)CC1 +529840,O=C(Nc1cnc(-n2nccn2)cc1)N1CCC(c2cnccc2)CC1,350.17238,[M+H]+,20.0,test,O=C(Nc1ccc(-n2nccn2)nc1)N1CCC(c2cccnc2)CC1 +529841,O=C(Nc1cnc(-n2nccn2)cc1)N1CCC(c2cnccc2)CC1,350.17238,[M+H]+,60.0,test,O=C(Nc1ccc(-n2nccn2)nc1)N1CCC(c2cccnc2)CC1 +529842,O=C(Nc1cnc(-n2nccn2)cc1)N1CCC(c2cnccc2)CC1,350.17238,[M+H]+,30.0,test,O=C(Nc1ccc(-n2nccn2)nc1)N1CCC(c2cccnc2)CC1 +529843,O=C(Nc1cnc(-n2nccn2)cc1)N1CCC(c2cnccc2)CC1,350.17238,[M+H]+,20.0,test,O=C(Nc1ccc(-n2nccn2)nc1)N1CCC(c2cccnc2)CC1 +529844,Cc1cc(-n2ncc(Nc3nc4c(cnn4C)c(=O)[nH]3)c2C)c(C)cc1,350.17238,[M+H]+,20.0,test,Cc1ccc(C)c(-n2ncc(Nc3nc4c(cnn4C)c(=O)[nH]3)c2C)c1 +529845,Cc1cc(-n2ncc(Nc3nc4c(cnn4C)c(=O)[nH]3)c2C)c(C)cc1,350.17238,[M+H]+,20.0,test,Cc1ccc(C)c(-n2ncc(Nc3nc4c(cnn4C)c(=O)[nH]3)c2C)c1 +529846,Cc1cc(-n2ncc(Nc3nc4c(cnn4C)c(=O)[nH]3)c2C)c(C)cc1,350.17238,[M+H]+,60.0,test,Cc1ccc(C)c(-n2ncc(Nc3nc4c(cnn4C)c(=O)[nH]3)c2C)c1 +529847,Cc1cc(-n2ncc(Nc3nc4c(cnn4C)c(=O)[nH]3)c2C)c(C)cc1,350.17238,[M+H]+,20.0,test,Cc1ccc(C)c(-n2ncc(Nc3nc4c(cnn4C)c(=O)[nH]3)c2C)c1 +529848,Cc1cc(-n2ncc(Nc3nc4c(cnn4C)c(=O)[nH]3)c2C)c(C)cc1,350.17238,[M+H]+,45.0,test,Cc1ccc(C)c(-n2ncc(Nc3nc4c(cnn4C)c(=O)[nH]3)c2C)c1 +529849,Cc1cc(-n2ncc(Nc3nc4c(cnn4C)c(=O)[nH]3)c2C)c(C)cc1,350.17238,[M+H]+,60.0,test,Cc1ccc(C)c(-n2ncc(Nc3nc4c(cnn4C)c(=O)[nH]3)c2C)c1 +529850,Cc1cc(-n2ncc(Nc3nc4c(cnn4C)c(=O)[nH]3)c2C)c(C)cc1,350.17238,[M+H]+,20.0,test,Cc1ccc(C)c(-n2ncc(Nc3nc4c(cnn4C)c(=O)[nH]3)c2C)c1 +529851,Cc1cc(-n2ncc(Nc3nc4c(cnn4C)c(=O)[nH]3)c2C)c(C)cc1,350.17238,[M+H]+,45.0,test,Cc1ccc(C)c(-n2ncc(Nc3nc4c(cnn4C)c(=O)[nH]3)c2C)c1 +529852,O=C1CC2(CN(c3c4cnn(-c5ccccc5)c4ncn3)C2)NCCN1,350.17238,[M+H]+,20.0,test,O=C1CC2(CN(c3ncnc4c3cnn4-c3ccccc3)C2)NCCN1 +529853,O=C1CC2(CN(c3c4cnn(-c5ccccc5)c4ncn3)C2)NCCN1,350.17238,[M+H]+,20.0,test,O=C1CC2(CN(c3ncnc4c3cnn4-c3ccccc3)C2)NCCN1 +529854,O=C1CC2(CN(c3c4cnn(-c5ccccc5)c4ncn3)C2)NCCN1,350.17238,[M+H]+,60.0,test,O=C1CC2(CN(c3ncnc4c3cnn4-c3ccccc3)C2)NCCN1 +529855,O=C1CC2(CN(c3c4cnn(-c5ccccc5)c4ncn3)C2)NCCN1,350.17238,[M+H]+,30.0,test,O=C1CC2(CN(c3ncnc4c3cnn4-c3ccccc3)C2)NCCN1 +529856,O=C1CC2(CN(c3c4cnn(-c5ccccc5)c4ncn3)C2)NCCN1,350.17238,[M+H]+,20.0,test,O=C1CC2(CN(c3ncnc4c3cnn4-c3ccccc3)C2)NCCN1 +529857,O=C1CC2(CN(c3c4cnn(-c5ccccc5)c4ncn3)C2)NCCN1,350.17238,[M+H]+,60.0,test,O=C1CC2(CN(c3ncnc4c3cnn4-c3ccccc3)C2)NCCN1 +529858,O=C1CC2(CN(c3c4cnn(-c5ccccc5)c4ncn3)C2)NCCN1,350.17238,[M+H]+,30.0,test,O=C1CC2(CN(c3ncnc4c3cnn4-c3ccccc3)C2)NCCN1 +529859,O=C1CC2(CN(c3c4cnn(-c5ccccc5)c4ncn3)C2)NCCN1,350.17238,[M+H]+,20.0,test,O=C1CC2(CN(c3ncnc4c3cnn4-c3ccccc3)C2)NCCN1 +529860,CCN(C(=O)C1CN(c2ncnc(-n3cncn3)c2)C1)c1ccccc1,350.17238,[M+H]+,20.0,test,CCN(C(=O)C1CN(c2cc(-n3cncn3)ncn2)C1)c1ccccc1 +529861,CCN(C(=O)C1CN(c2ncnc(-n3cncn3)c2)C1)c1ccccc1,350.17238,[M+H]+,20.0,test,CCN(C(=O)C1CN(c2cc(-n3cncn3)ncn2)C1)c1ccccc1 +529862,CCN(C(=O)C1CN(c2ncnc(-n3cncn3)c2)C1)c1ccccc1,350.17238,[M+H]+,60.0,test,CCN(C(=O)C1CN(c2cc(-n3cncn3)ncn2)C1)c1ccccc1 +529863,CCN(C(=O)C1CN(c2ncnc(-n3cncn3)c2)C1)c1ccccc1,350.17238,[M+H]+,20.0,test,CCN(C(=O)C1CN(c2cc(-n3cncn3)ncn2)C1)c1ccccc1 +529864,CCN(C(=O)C1CN(c2ncnc(-n3cncn3)c2)C1)c1ccccc1,350.17238,[M+H]+,45.0,test,CCN(C(=O)C1CN(c2cc(-n3cncn3)ncn2)C1)c1ccccc1 +529865,CCN(C(=O)C1CN(c2ncnc(-n3cncn3)c2)C1)c1ccccc1,350.17238,[M+H]+,60.0,test,CCN(C(=O)C1CN(c2cc(-n3cncn3)ncn2)C1)c1ccccc1 +529866,CCN(C(=O)C1CN(c2ncnc(-n3cncn3)c2)C1)c1ccccc1,350.17238,[M+H]+,20.0,test,CCN(C(=O)C1CN(c2cc(-n3cncn3)ncn2)C1)c1ccccc1 +529867,CCN(C(=O)C1CN(c2ncnc(-n3cncn3)c2)C1)c1ccccc1,350.17238,[M+H]+,45.0,test,CCN(C(=O)C1CN(c2cc(-n3cncn3)ncn2)C1)c1ccccc1 +529868,CCN(C(=O)C1CN(c2cc(-n3cncn3)ncn2)C1)c1ccccc1,350.17238,[M+H]+,20.0,test,CCN(C(=O)C1CN(c2cc(-n3cncn3)ncn2)C1)c1ccccc1 +529869,CCN(C(=O)C1CN(c2cc(-n3cncn3)ncn2)C1)c1ccccc1,350.17238,[M+H]+,20.0,test,CCN(C(=O)C1CN(c2cc(-n3cncn3)ncn2)C1)c1ccccc1 +529870,CCN(C(=O)C1CN(c2cc(-n3cncn3)ncn2)C1)c1ccccc1,350.17238,[M+H]+,60.0,test,CCN(C(=O)C1CN(c2cc(-n3cncn3)ncn2)C1)c1ccccc1 +529871,CCN(C(=O)C1CN(c2cc(-n3cncn3)ncn2)C1)c1ccccc1,350.17238,[M+H]+,30.0,test,CCN(C(=O)C1CN(c2cc(-n3cncn3)ncn2)C1)c1ccccc1 +529872,CCN(C(=O)C1CN(c2cc(-n3cncn3)ncn2)C1)c1ccccc1,350.17238,[M+H]+,20.0,test,CCN(C(=O)C1CN(c2cc(-n3cncn3)ncn2)C1)c1ccccc1 +529873,CCN(C(=O)C1CN(c2cc(-n3cncn3)ncn2)C1)c1ccccc1,350.17238,[M+H]+,45.0,test,CCN(C(=O)C1CN(c2cc(-n3cncn3)ncn2)C1)c1ccccc1 +529874,CCN(C(=O)C1CN(c2cc(-n3cncn3)ncn2)C1)c1ccccc1,350.17238,[M+H]+,60.0,test,CCN(C(=O)C1CN(c2cc(-n3cncn3)ncn2)C1)c1ccccc1 +529875,CCN(C(=O)C1CN(c2cc(-n3cncn3)ncn2)C1)c1ccccc1,350.17238,[M+H]+,20.0,test,CCN(C(=O)C1CN(c2cc(-n3cncn3)ncn2)C1)c1ccccc1 +529876,Cc1cn2nc(OCC3CCN(c4nccc(C#N)n4)CC3)ccc2n1,350.17238,[M+H]+,20.0,test,Cc1cn2nc(OCC3CCN(c4nccc(C#N)n4)CC3)ccc2n1 +529877,Cc1cn2nc(OCC3CCN(c4nccc(C#N)n4)CC3)ccc2n1,350.17238,[M+H]+,20.0,test,Cc1cn2nc(OCC3CCN(c4nccc(C#N)n4)CC3)ccc2n1 +529878,Cc1cn2nc(OCC3CCN(c4nccc(C#N)n4)CC3)ccc2n1,350.17238,[M+H]+,60.0,test,Cc1cn2nc(OCC3CCN(c4nccc(C#N)n4)CC3)ccc2n1 +529879,Cc1cn2nc(OCC3CCN(c4nccc(C#N)n4)CC3)ccc2n1,350.17238,[M+H]+,30.0,test,Cc1cn2nc(OCC3CCN(c4nccc(C#N)n4)CC3)ccc2n1 +529880,Cc1cn2nc(OCC3CCN(c4nccc(C#N)n4)CC3)ccc2n1,350.17238,[M+H]+,20.0,test,Cc1cn2nc(OCC3CCN(c4nccc(C#N)n4)CC3)ccc2n1 +529881,Cc1cn2nc(OCC3CCN(c4nccc(C#N)n4)CC3)ccc2n1,350.17238,[M+H]+,30.0,test,Cc1cn2nc(OCC3CCN(c4nccc(C#N)n4)CC3)ccc2n1 +529882,Cc1cn2nc(OCC3CCN(c4nccc(C#N)n4)CC3)ccc2n1,350.17238,[M+H]+,60.0,test,Cc1cn2nc(OCC3CCN(c4nccc(C#N)n4)CC3)ccc2n1 +529883,Cc1cn2nc(OCC3CCN(c4nccc(C#N)n4)CC3)ccc2n1,350.17238,[M+H]+,20.0,test,Cc1cn2nc(OCC3CCN(c4nccc(C#N)n4)CC3)ccc2n1 +529884,c1cn2nc(OCC3CCN(c4ccn5nccc5n4)CC3)ccc2n1,350.17238,[M+H]+,20.0,test,c1cn2nc(OCC3CCN(c4ccn5nccc5n4)CC3)ccc2n1 +529885,c1cn2nc(OCC3CCN(c4ccn5nccc5n4)CC3)ccc2n1,350.17238,[M+H]+,20.0,test,c1cn2nc(OCC3CCN(c4ccn5nccc5n4)CC3)ccc2n1 +529886,c1cn2nc(OCC3CCN(c4ccn5nccc5n4)CC3)ccc2n1,350.17238,[M+H]+,60.0,test,c1cn2nc(OCC3CCN(c4ccn5nccc5n4)CC3)ccc2n1 +529887,c1cn2nc(OCC3CCN(c4ccn5nccc5n4)CC3)ccc2n1,350.17238,[M+H]+,15.0,test,c1cn2nc(OCC3CCN(c4ccn5nccc5n4)CC3)ccc2n1 +529888,c1cn2nc(OCC3CCN(c4ccn5nccc5n4)CC3)ccc2n1,350.17238,[M+H]+,20.0,test,c1cn2nc(OCC3CCN(c4ccn5nccc5n4)CC3)ccc2n1 +529889,c1cn2nc(OCC3CCN(c4ccn5nccc5n4)CC3)ccc2n1,350.17238,[M+H]+,60.0,test,c1cn2nc(OCC3CCN(c4ccn5nccc5n4)CC3)ccc2n1 +529890,c1cn2nc(OCC3CCN(c4ccn5nccc5n4)CC3)ccc2n1,350.17238,[M+H]+,20.0,test,c1cn2nc(OCC3CCN(c4ccn5nccc5n4)CC3)ccc2n1 +529891,c1cn2nc(OCC3CCN(c4ccn5nccc5n4)CC3)ccc2n1,350.17238,[M+H]+,15.0,test,c1cn2nc(OCC3CCN(c4ccn5nccc5n4)CC3)ccc2n1 +529892,Cc1ccc(-n2cc(C(=O)N3CCN(c4ncccn4)CC3)nn2)cc1,350.17238,[M+H]+,20.0,test,Cc1ccc(-n2cc(C(=O)N3CCN(c4ncccn4)CC3)nn2)cc1 +529893,Cc1ccc(-n2cc(C(=O)N3CCN(c4ncccn4)CC3)nn2)cc1,350.17238,[M+H]+,20.0,test,Cc1ccc(-n2cc(C(=O)N3CCN(c4ncccn4)CC3)nn2)cc1 +529894,Cc1ccc(-n2cc(C(=O)N3CCN(c4ncccn4)CC3)nn2)cc1,350.17238,[M+H]+,60.0,test,Cc1ccc(-n2cc(C(=O)N3CCN(c4ncccn4)CC3)nn2)cc1 +529895,Cc1ccc(-n2cc(C(=O)N3CCN(c4ncccn4)CC3)nn2)cc1,350.17238,[M+H]+,30.0,test,Cc1ccc(-n2cc(C(=O)N3CCN(c4ncccn4)CC3)nn2)cc1 +529896,Cc1ccc(-n2cc(C(=O)N3CCN(c4ncccn4)CC3)nn2)cc1,350.17238,[M+H]+,20.0,test,Cc1ccc(-n2cc(C(=O)N3CCN(c4ncccn4)CC3)nn2)cc1 +529897,Cc1ccc(-n2cc(C(=O)N3CCN(c4ncccn4)CC3)nn2)cc1,350.17238,[M+H]+,30.0,test,Cc1ccc(-n2cc(C(=O)N3CCN(c4ncccn4)CC3)nn2)cc1 +529898,Cc1ccc(-n2cc(C(=O)N3CCN(c4ncccn4)CC3)nn2)cc1,350.17238,[M+H]+,60.0,test,Cc1ccc(-n2cc(C(=O)N3CCN(c4ncccn4)CC3)nn2)cc1 +529899,Cc1ccc(-n2cc(C(=O)N3CCN(c4ncccn4)CC3)nn2)cc1,350.17238,[M+H]+,20.0,test,Cc1ccc(-n2cc(C(=O)N3CCN(c4ncccn4)CC3)nn2)cc1 +529900,CCn1cnc2c(N3CCN(c4nc5ccccc5o4)CC3)ncnc21,350.17238,[M+H]+,20.0,test,CCn1cnc2c(N3CCN(c4nc5ccccc5o4)CC3)ncnc21 +529901,CCn1cnc2c(N3CCN(c4nc5ccccc5o4)CC3)ncnc21,350.17238,[M+H]+,20.0,test,CCn1cnc2c(N3CCN(c4nc5ccccc5o4)CC3)ncnc21 +529902,CCn1cnc2c(N3CCN(c4nc5ccccc5o4)CC3)ncnc21,350.17238,[M+H]+,45.0,test,CCn1cnc2c(N3CCN(c4nc5ccccc5o4)CC3)ncnc21 +529903,CCn1cnc2c(N3CCN(c4nc5ccccc5o4)CC3)ncnc21,350.17238,[M+H]+,60.0,test,CCn1cnc2c(N3CCN(c4nc5ccccc5o4)CC3)ncnc21 +529904,CCn1cnc2c(N3CCN(c4nc5ccccc5o4)CC3)ncnc21,350.17238,[M+H]+,20.0,test,CCn1cnc2c(N3CCN(c4nc5ccccc5o4)CC3)ncnc21 +529905,CCn1cnc2c(N3CCN(c4nc5ccccc5o4)CC3)ncnc21,350.17238,[M+H]+,45.0,test,CCn1cnc2c(N3CCN(c4nc5ccccc5o4)CC3)ncnc21 +529906,CCn1cnc2c(N3CCN(c4nc5ccccc5o4)CC3)ncnc21,350.17238,[M+H]+,60.0,test,CCn1cnc2c(N3CCN(c4nc5ccccc5o4)CC3)ncnc21 +529907,CCn1cnc2c(N3CCN(c4nc5ccccc5o4)CC3)ncnc21,350.17238,[M+H]+,20.0,test,CCn1cnc2c(N3CCN(c4nc5ccccc5o4)CC3)ncnc21 +529908,CN1CCC(c2ccc3c(c2)CSc2sccc2C3=O)CC1,330.09808,[M+H]+,20.0,test,CN1CCC(c2ccc3c(c2)CSc2sccc2C3=O)CC1 +529909,CN1CCC(c2ccc3c(c2)CSc2sccc2C3=O)CC1,330.09808,[M+H]+,20.0,test,CN1CCC(c2ccc3c(c2)CSc2sccc2C3=O)CC1 +529910,CN1CCC(c2ccc3c(c2)CSc2sccc2C3=O)CC1,330.09808,[M+H]+,60.0,test,CN1CCC(c2ccc3c(c2)CSc2sccc2C3=O)CC1 +529911,CN1CCC(c2ccc3c(c2)CSc2sccc2C3=O)CC1,330.09808,[M+H]+,20.0,test,CN1CCC(c2ccc3c(c2)CSc2sccc2C3=O)CC1 +529912,CN1CCC(c2ccc3c(c2)CSc2sccc2C3=O)CC1,330.09808,[M+H]+,20.0,test,CN1CCC(c2ccc3c(c2)CSc2sccc2C3=O)CC1 +529913,CN1CCC(c2ccc3c(c2)CSc2sccc2C3=O)CC1,330.09808,[M+H]+,60.0,test,CN1CCC(c2ccc3c(c2)CSc2sccc2C3=O)CC1 +529914,CS(=O)(=O)N(CC(=O)NCCSCc1cc(Cl)ccc1)c1ccc(F)cc1,429.05151,[M-H]-,20.0,test,CS(=O)(=O)N(CC(=O)NCCSCc1cccc(Cl)c1)c1ccc(F)cc1 +529915,CS(=O)(=O)N(CC(=O)NCCSCc1cc(Cl)ccc1)c1ccc(F)cc1,429.05151,[M-H]-,20.0,test,CS(=O)(=O)N(CC(=O)NCCSCc1cccc(Cl)c1)c1ccc(F)cc1 +529916,CS(=O)(=O)N(CC(=O)NCCSCc1cc(Cl)ccc1)c1ccc(F)cc1,429.05151,[M-H]-,60.0,test,CS(=O)(=O)N(CC(=O)NCCSCc1cccc(Cl)c1)c1ccc(F)cc1 +529917,CS(=O)(=O)N(CC(=O)NCCSCc1cc(Cl)ccc1)c1ccc(F)cc1,429.05151,[M-H]-,15.0,test,CS(=O)(=O)N(CC(=O)NCCSCc1cccc(Cl)c1)c1ccc(F)cc1 +529918,CS(=O)(=O)N(CC(=O)NCCSCc1cc(Cl)ccc1)c1ccc(F)cc1,429.05151,[M-H]-,20.0,test,CS(=O)(=O)N(CC(=O)NCCSCc1cccc(Cl)c1)c1ccc(F)cc1 +529919,CS(=O)(=O)N(CC(=O)NCCSCc1cc(Cl)ccc1)c1ccc(F)cc1,465.02819,[M+Cl]-,20.0,test,CS(=O)(=O)N(CC(=O)NCCSCc1cccc(Cl)c1)c1ccc(F)cc1 +529920,CS(=O)(=O)N(CC(=O)NCCSCc1cc(Cl)ccc1)c1ccc(F)cc1,465.02819,[M+Cl]-,20.0,test,CS(=O)(=O)N(CC(=O)NCCSCc1cccc(Cl)c1)c1ccc(F)cc1 +529921,CS(=O)(=O)N(CC(=O)NCCSCc1cc(Cl)ccc1)c1ccc(F)cc1,465.02819,[M+Cl]-,60.0,test,CS(=O)(=O)N(CC(=O)NCCSCc1cccc(Cl)c1)c1ccc(F)cc1 +529922,CS(=O)(=O)N(CC(=O)NCCSCc1cc(Cl)ccc1)c1ccc(F)cc1,465.02819,[M+Cl]-,15.0,test,CS(=O)(=O)N(CC(=O)NCCSCc1cccc(Cl)c1)c1ccc(F)cc1 +529923,CS(=O)(=O)N(CC(=O)NCCSCc1cc(Cl)ccc1)c1ccc(F)cc1,465.02819,[M+Cl]-,20.0,test,CS(=O)(=O)N(CC(=O)NCCSCc1cccc(Cl)c1)c1ccc(F)cc1 +529924,CS(=O)(=O)N(CC(=O)NCCSCc1cc(Cl)ccc1)c1ccc(F)cc1,475.05699,[M+FA]-,20.0,test,CS(=O)(=O)N(CC(=O)NCCSCc1cccc(Cl)c1)c1ccc(F)cc1 +529925,CS(=O)(=O)N(CC(=O)NCCSCc1cc(Cl)ccc1)c1ccc(F)cc1,475.05699,[M+FA]-,20.0,test,CS(=O)(=O)N(CC(=O)NCCSCc1cccc(Cl)c1)c1ccc(F)cc1 +529926,CS(=O)(=O)N(CC(=O)NCCSCc1cc(Cl)ccc1)c1ccc(F)cc1,475.05699,[M+FA]-,60.0,test,CS(=O)(=O)N(CC(=O)NCCSCc1cccc(Cl)c1)c1ccc(F)cc1 +529927,CS(=O)(=O)N(CC(=O)NCCSCc1cc(Cl)ccc1)c1ccc(F)cc1,475.05699,[M+FA]-,15.0,test,CS(=O)(=O)N(CC(=O)NCCSCc1cccc(Cl)c1)c1ccc(F)cc1 +529928,CS(=O)(=O)N(CC(=O)NCCSCc1cc(Cl)ccc1)c1ccc(F)cc1,475.05699,[M+FA]-,20.0,test,CS(=O)(=O)N(CC(=O)NCCSCc1cccc(Cl)c1)c1ccc(F)cc1 +529929,CS(=O)(=O)N(CC(=O)NCCSCc1cc(Cl)ccc1)c1ccc(F)cc1,475.05699,[M+FA]-,60.0,test,CS(=O)(=O)N(CC(=O)NCCSCc1cccc(Cl)c1)c1ccc(F)cc1 +529930,CS(=O)(=O)N(CC(=O)NCCSCc1cc(Cl)ccc1)c1ccc(F)cc1,475.05699,[M+FA]-,15.0,test,CS(=O)(=O)N(CC(=O)NCCSCc1cccc(Cl)c1)c1ccc(F)cc1 +529931,CS(=O)(=O)N(CC(=O)NCCSCc1cc(Cl)ccc1)c1ccc(F)cc1,475.05699,[M+FA]-,20.0,test,CS(=O)(=O)N(CC(=O)NCCSCc1cccc(Cl)c1)c1ccc(F)cc1 +529932,CS(=O)(=O)N(CC(=O)NCCSCc1cc(Cl)ccc1)c1ccc(F)cc1,431.06607,[M+H]+,20.0,test,CS(=O)(=O)N(CC(=O)NCCSCc1cccc(Cl)c1)c1ccc(F)cc1 +529933,CS(=O)(=O)N(CC(=O)NCCSCc1cc(Cl)ccc1)c1ccc(F)cc1,431.06607,[M+H]+,20.0,test,CS(=O)(=O)N(CC(=O)NCCSCc1cccc(Cl)c1)c1ccc(F)cc1 +529934,CS(=O)(=O)N(CC(=O)NCCSCc1cc(Cl)ccc1)c1ccc(F)cc1,431.06607,[M+H]+,60.0,test,CS(=O)(=O)N(CC(=O)NCCSCc1cccc(Cl)c1)c1ccc(F)cc1 +529935,CS(=O)(=O)N(CC(=O)NCCSCc1cc(Cl)ccc1)c1ccc(F)cc1,431.06607,[M+H]+,30.0,test,CS(=O)(=O)N(CC(=O)NCCSCc1cccc(Cl)c1)c1ccc(F)cc1 +529936,CS(=O)(=O)N(CC(=O)NCCSCc1cc(Cl)ccc1)c1ccc(F)cc1,431.06607,[M+H]+,20.0,test,CS(=O)(=O)N(CC(=O)NCCSCc1cccc(Cl)c1)c1ccc(F)cc1 +529937,CCc1c(C(=O)N2CCNCC2c2cc(Cl)ccc2)nccc1,330.13677,[M+H]+,20.0,test,CCc1cccnc1C(=O)N1CCNCC1c1cccc(Cl)c1 +529938,CCc1c(C(=O)N2CCNCC2c2cc(Cl)ccc2)nccc1,330.13677,[M+H]+,20.0,test,CCc1cccnc1C(=O)N1CCNCC1c1cccc(Cl)c1 +529939,CCc1c(C(=O)N2CCNCC2c2cc(Cl)ccc2)nccc1,330.13677,[M+H]+,60.0,test,CCc1cccnc1C(=O)N1CCNCC1c1cccc(Cl)c1 +529940,CCc1c(C(=O)N2CCNCC2c2cc(Cl)ccc2)nccc1,330.13677,[M+H]+,30.0,test,CCc1cccnc1C(=O)N1CCNCC1c1cccc(Cl)c1 +529941,CCc1c(C(=O)N2CCNCC2c2cc(Cl)ccc2)nccc1,330.13677,[M+H]+,20.0,test,CCc1cccnc1C(=O)N1CCNCC1c1cccc(Cl)c1 +529942,CCc1c(C(=O)N2CCNCC2c2cc(Cl)ccc2)nccc1,330.13677,[M+H]+,60.0,test,CCc1cccnc1C(=O)N1CCNCC1c1cccc(Cl)c1 +529943,CCc1c(C(=O)N2CCNCC2c2cc(Cl)ccc2)nccc1,330.13677,[M+H]+,30.0,test,CCc1cccnc1C(=O)N1CCNCC1c1cccc(Cl)c1 +529944,CCc1c(C(=O)N2CCNCC2c2cc(Cl)ccc2)nccc1,330.13677,[M+H]+,20.0,test,CCc1cccnc1C(=O)N1CCNCC1c1cccc(Cl)c1 +529945,CCc1cc(C(=O)N2CCNC(c3ccc(Cl)cc3)C2)ncc1,330.13677,[M+H]+,20.0,test,CCc1ccnc(C(=O)N2CCNC(c3ccc(Cl)cc3)C2)c1 +529946,CCc1cc(C(=O)N2CCNC(c3ccc(Cl)cc3)C2)ncc1,330.13677,[M+H]+,20.0,test,CCc1ccnc(C(=O)N2CCNC(c3ccc(Cl)cc3)C2)c1 +529947,CCc1cc(C(=O)N2CCNC(c3ccc(Cl)cc3)C2)ncc1,330.13677,[M+H]+,60.0,test,CCc1ccnc(C(=O)N2CCNC(c3ccc(Cl)cc3)C2)c1 +529948,CCc1cc(C(=O)N2CCNC(c3ccc(Cl)cc3)C2)ncc1,330.13677,[M+H]+,30.0,test,CCc1ccnc(C(=O)N2CCNC(c3ccc(Cl)cc3)C2)c1 +529949,CCc1cc(C(=O)N2CCNC(c3ccc(Cl)cc3)C2)ncc1,330.13677,[M+H]+,20.0,test,CCc1ccnc(C(=O)N2CCNC(c3ccc(Cl)cc3)C2)c1 +529950,CCc1cc(C(=O)N2CCNC(c3ccc(Cl)cc3)C2)ncc1,330.13677,[M+H]+,60.0,test,CCc1ccnc(C(=O)N2CCNC(c3ccc(Cl)cc3)C2)c1 +529951,CCc1cc(C(=O)N2CCNC(c3ccc(Cl)cc3)C2)ncc1,330.13677,[M+H]+,30.0,test,CCc1ccnc(C(=O)N2CCNC(c3ccc(Cl)cc3)C2)c1 +529952,CCc1cc(C(=O)N2CCNC(c3ccc(Cl)cc3)C2)ncc1,330.13677,[M+H]+,20.0,test,CCc1ccnc(C(=O)N2CCNC(c3ccc(Cl)cc3)C2)c1 +529953,O=C(NCC1CCN(c2ccncc2)CC1)c1ccccc1Cl,330.13677,[M+H]+,20.0,test,O=C(NCC1CCN(c2ccncc2)CC1)c1ccccc1Cl +529954,O=C(NCC1CCN(c2ccncc2)CC1)c1ccccc1Cl,330.13677,[M+H]+,20.0,test,O=C(NCC1CCN(c2ccncc2)CC1)c1ccccc1Cl +529955,O=C(NCC1CCN(c2ccncc2)CC1)c1ccccc1Cl,330.13677,[M+H]+,30.0,test,O=C(NCC1CCN(c2ccncc2)CC1)c1ccccc1Cl +529956,O=C(NCC1CCN(c2ccncc2)CC1)c1ccccc1Cl,330.13677,[M+H]+,60.0,test,O=C(NCC1CCN(c2ccncc2)CC1)c1ccccc1Cl +529957,O=C(NCC1CCN(c2ccncc2)CC1)c1ccccc1Cl,330.13677,[M+H]+,15.0,test,O=C(NCC1CCN(c2ccncc2)CC1)c1ccccc1Cl +529958,O=C(NCC1CCN(c2ccncc2)CC1)c1ccccc1Cl,330.13677,[M+H]+,20.0,test,O=C(NCC1CCN(c2ccncc2)CC1)c1ccccc1Cl +529959,O=C(NCC1CCN(c2ccncc2)CC1)c1ccccc1Cl,330.13677,[M+H]+,60.0,test,O=C(NCC1CCN(c2ccncc2)CC1)c1ccccc1Cl +529960,O=C(NCC1CCN(c2ccncc2)CC1)c1ccccc1Cl,330.13677,[M+H]+,20.0,test,O=C(NCC1CCN(c2ccncc2)CC1)c1ccccc1Cl +529961,CN(C(=O)CCc1cccc(Cl)c1)C1CN(c2ccccn2)C1,330.13677,[M+H]+,20.0,test,CN(C(=O)CCc1cccc(Cl)c1)C1CN(c2ccccn2)C1 +529962,CN(C(=O)CCc1cccc(Cl)c1)C1CN(c2ccccn2)C1,330.13677,[M+H]+,20.0,test,CN(C(=O)CCc1cccc(Cl)c1)C1CN(c2ccccn2)C1 +529963,CN(C(=O)CCc1cccc(Cl)c1)C1CN(c2ccccn2)C1,330.13677,[M+H]+,45.0,test,CN(C(=O)CCc1cccc(Cl)c1)C1CN(c2ccccn2)C1 +529964,CN(C(=O)CCc1cccc(Cl)c1)C1CN(c2ccccn2)C1,330.13677,[M+H]+,60.0,test,CN(C(=O)CCc1cccc(Cl)c1)C1CN(c2ccccn2)C1 +529965,CN(C(=O)CCc1cccc(Cl)c1)C1CN(c2ccccn2)C1,330.13677,[M+H]+,20.0,test,CN(C(=O)CCc1cccc(Cl)c1)C1CN(c2ccccn2)C1 +529966,CN(C(=O)CCc1cccc(Cl)c1)C1CN(c2ccccn2)C1,330.13677,[M+H]+,20.0,test,CN(C(=O)CCc1cccc(Cl)c1)C1CN(c2ccccn2)C1 +529967,CN(C(=O)CCc1cccc(Cl)c1)C1CN(c2ccccn2)C1,330.13677,[M+H]+,60.0,test,CN(C(=O)CCc1cccc(Cl)c1)C1CN(c2ccccn2)C1 +529968,CN(C(=O)CCc1cccc(Cl)c1)C1CN(c2ccccn2)C1,330.13677,[M+H]+,45.0,test,CN(C(=O)CCc1cccc(Cl)c1)C1CN(c2ccccn2)C1 +529969,O=C(Nc1ccc(CN2CCCCC2)cc1)c1cccnc1Cl,330.13677,[M+H]+,20.0,test,O=C(Nc1ccc(CN2CCCCC2)cc1)c1cccnc1Cl +529970,O=C(Nc1ccc(CN2CCCCC2)cc1)c1cccnc1Cl,330.13677,[M+H]+,20.0,test,O=C(Nc1ccc(CN2CCCCC2)cc1)c1cccnc1Cl +529971,O=C(Nc1ccc(CN2CCCCC2)cc1)c1cccnc1Cl,330.13677,[M+H]+,60.0,test,O=C(Nc1ccc(CN2CCCCC2)cc1)c1cccnc1Cl +529972,O=C(Nc1ccc(CN2CCCCC2)cc1)c1cccnc1Cl,330.13677,[M+H]+,30.0,test,O=C(Nc1ccc(CN2CCCCC2)cc1)c1cccnc1Cl +529973,O=C(Nc1ccc(CN2CCCCC2)cc1)c1cccnc1Cl,330.13677,[M+H]+,20.0,test,O=C(Nc1ccc(CN2CCCCC2)cc1)c1cccnc1Cl +529974,O=C(Nc1ccc(CN2CCCCC2)cc1)c1cccnc1Cl,330.13677,[M+H]+,60.0,test,O=C(Nc1ccc(CN2CCCCC2)cc1)c1cccnc1Cl +529975,O=C(Nc1ccc(CN2CCCCC2)cc1)c1cccnc1Cl,330.13677,[M+H]+,20.0,test,O=C(Nc1ccc(CN2CCCCC2)cc1)c1cccnc1Cl +529976,O=C(Nc1ccc(CN2CCCCC2)cc1)c1cccnc1Cl,330.13677,[M+H]+,30.0,test,O=C(Nc1ccc(CN2CCCCC2)cc1)c1cccnc1Cl +529977,Cc1cc2c(cc1)cc(S(=O)(=O)NCCn1nc(C)c(Cl)c1C)cc2,376.0892,[M-H]-,20.0,test,Cc1ccc2cc(S(=O)(=O)NCCn3nc(C)c(Cl)c3C)ccc2c1 +529978,Cc1cc2c(cc1)cc(S(=O)(=O)NCCn1nc(C)c(Cl)c1C)cc2,376.0892,[M-H]-,20.0,test,Cc1ccc2cc(S(=O)(=O)NCCn3nc(C)c(Cl)c3C)ccc2c1 +529979,Cc1cc2c(cc1)cc(S(=O)(=O)NCCn1nc(C)c(Cl)c1C)cc2,376.0892,[M-H]-,60.0,test,Cc1ccc2cc(S(=O)(=O)NCCn3nc(C)c(Cl)c3C)ccc2c1 +529980,Cc1cc2c(cc1)cc(S(=O)(=O)NCCn1nc(C)c(Cl)c1C)cc2,376.0892,[M-H]-,30.0,test,Cc1ccc2cc(S(=O)(=O)NCCn3nc(C)c(Cl)c3C)ccc2c1 +529981,Cc1cc2c(cc1)cc(S(=O)(=O)NCCn1nc(C)c(Cl)c1C)cc2,376.0892,[M-H]-,20.0,test,Cc1ccc2cc(S(=O)(=O)NCCn3nc(C)c(Cl)c3C)ccc2c1 +529982,Cc1cc2c(cc1)cc(S(=O)(=O)NCCn1nc(C)c(Cl)c1C)cc2,376.0892,[M-H]-,60.0,test,Cc1ccc2cc(S(=O)(=O)NCCn3nc(C)c(Cl)c3C)ccc2c1 +529983,Cc1cc2c(cc1)cc(S(=O)(=O)NCCn1nc(C)c(Cl)c1C)cc2,376.0892,[M-H]-,30.0,test,Cc1ccc2cc(S(=O)(=O)NCCn3nc(C)c(Cl)c3C)ccc2c1 +529984,Cc1cc2c(cc1)cc(S(=O)(=O)NCCn1nc(C)c(Cl)c1C)cc2,376.0892,[M-H]-,20.0,test,Cc1ccc2cc(S(=O)(=O)NCCn3nc(C)c(Cl)c3C)ccc2c1 +529985,Cc1cc2c(cc1)cc(S(=O)(=O)NCCn1nc(C)c(Cl)c1C)cc2,412.06588,[M+Cl]-,20.0,test,Cc1ccc2cc(S(=O)(=O)NCCn3nc(C)c(Cl)c3C)ccc2c1 +529986,Cc1cc2c(cc1)cc(S(=O)(=O)NCCn1nc(C)c(Cl)c1C)cc2,412.06588,[M+Cl]-,20.0,test,Cc1ccc2cc(S(=O)(=O)NCCn3nc(C)c(Cl)c3C)ccc2c1 +529987,Cc1cc2c(cc1)cc(S(=O)(=O)NCCn1nc(C)c(Cl)c1C)cc2,412.06588,[M+Cl]-,60.0,test,Cc1ccc2cc(S(=O)(=O)NCCn3nc(C)c(Cl)c3C)ccc2c1 +529988,Cc1cc2c(cc1)cc(S(=O)(=O)NCCn1nc(C)c(Cl)c1C)cc2,412.06588,[M+Cl]-,15.0,test,Cc1ccc2cc(S(=O)(=O)NCCn3nc(C)c(Cl)c3C)ccc2c1 +529989,Cc1cc2c(cc1)cc(S(=O)(=O)NCCn1nc(C)c(Cl)c1C)cc2,412.06588,[M+Cl]-,20.0,test,Cc1ccc2cc(S(=O)(=O)NCCn3nc(C)c(Cl)c3C)ccc2c1 +529990,Cc1cc2c(cc1)cc(S(=O)(=O)NCCn1nc(C)c(Cl)c1C)cc2,378.10375,[M+H]+,20.0,test,Cc1ccc2cc(S(=O)(=O)NCCn3nc(C)c(Cl)c3C)ccc2c1 +529991,Cc1cc2c(cc1)cc(S(=O)(=O)NCCn1nc(C)c(Cl)c1C)cc2,378.10375,[M+H]+,20.0,test,Cc1ccc2cc(S(=O)(=O)NCCn3nc(C)c(Cl)c3C)ccc2c1 +529992,Cc1cc2c(cc1)cc(S(=O)(=O)NCCn1nc(C)c(Cl)c1C)cc2,378.10375,[M+H]+,60.0,test,Cc1ccc2cc(S(=O)(=O)NCCn3nc(C)c(Cl)c3C)ccc2c1 +529993,Cc1cc2c(cc1)cc(S(=O)(=O)NCCn1nc(C)c(Cl)c1C)cc2,378.10375,[M+H]+,20.0,test,Cc1ccc2cc(S(=O)(=O)NCCn3nc(C)c(Cl)c3C)ccc2c1 +529994,Cc1cc2c(cc1)cc(S(=O)(=O)NCCn1nc(C)c(Cl)c1C)cc2,378.10375,[M+H]+,45.0,test,Cc1ccc2cc(S(=O)(=O)NCCn3nc(C)c(Cl)c3C)ccc2c1 +529995,Cc1cc2c(cc1)cc(S(=O)(=O)NCCn1nc(C)c(Cl)c1C)cc2,378.10375,[M+H]+,60.0,test,Cc1ccc2cc(S(=O)(=O)NCCn3nc(C)c(Cl)c3C)ccc2c1 +529996,Cc1cc2c(cc1)cc(S(=O)(=O)NCCn1nc(C)c(Cl)c1C)cc2,378.10375,[M+H]+,20.0,test,Cc1ccc2cc(S(=O)(=O)NCCn3nc(C)c(Cl)c3C)ccc2c1 +529997,Cc1cc2c(cc1)cc(S(=O)(=O)NCCn1nc(C)c(Cl)c1C)cc2,378.10375,[M+H]+,45.0,test,Cc1ccc2cc(S(=O)(=O)NCCn3nc(C)c(Cl)c3C)ccc2c1 +529998,CCc1nnc([C@H]2C[C@@H](O)CN2C(=O)C2COc3c(cc(Cl)cc3)C2)o1,422.11244,[M+FA]-,20.0,test,CCc1nnc([C@H]2C[C@@H](O)CN2C(=O)C2COc3ccc(Cl)cc3C2)o1 +529999,CCc1nnc([C@H]2C[C@@H](O)CN2C(=O)C2COc3c(cc(Cl)cc3)C2)o1,422.11244,[M+FA]-,20.0,test,CCc1nnc([C@H]2C[C@@H](O)CN2C(=O)C2COc3ccc(Cl)cc3C2)o1 +530000,CCc1nnc([C@H]2C[C@@H](O)CN2C(=O)C2COc3c(cc(Cl)cc3)C2)o1,422.11244,[M+FA]-,60.0,test,CCc1nnc([C@H]2C[C@@H](O)CN2C(=O)C2COc3ccc(Cl)cc3C2)o1 +530001,CCc1nnc([C@H]2C[C@@H](O)CN2C(=O)C2COc3c(cc(Cl)cc3)C2)o1,422.11244,[M+FA]-,15.0,test,CCc1nnc([C@H]2C[C@@H](O)CN2C(=O)C2COc3ccc(Cl)cc3C2)o1 +530002,CCc1nnc([C@H]2C[C@@H](O)CN2C(=O)C2COc3c(cc(Cl)cc3)C2)o1,422.11244,[M+FA]-,20.0,test,CCc1nnc([C@H]2C[C@@H](O)CN2C(=O)C2COc3ccc(Cl)cc3C2)o1 +530003,CCc1nnc([C@H]2C[C@@H](O)CN2C(=O)C2COc3c(cc(Cl)cc3)C2)o1,378.12151,[M+H]+,20.0,test,CCc1nnc([C@H]2C[C@@H](O)CN2C(=O)C2COc3ccc(Cl)cc3C2)o1 +530004,CCc1nnc([C@H]2C[C@@H](O)CN2C(=O)C2COc3c(cc(Cl)cc3)C2)o1,378.12151,[M+H]+,20.0,test,CCc1nnc([C@H]2C[C@@H](O)CN2C(=O)C2COc3ccc(Cl)cc3C2)o1 +530005,CCc1nnc([C@H]2C[C@@H](O)CN2C(=O)C2COc3c(cc(Cl)cc3)C2)o1,378.12151,[M+H]+,60.0,test,CCc1nnc([C@H]2C[C@@H](O)CN2C(=O)C2COc3ccc(Cl)cc3C2)o1 +530006,CCc1nnc([C@H]2C[C@@H](O)CN2C(=O)C2COc3c(cc(Cl)cc3)C2)o1,378.12151,[M+H]+,30.0,test,CCc1nnc([C@H]2C[C@@H](O)CN2C(=O)C2COc3ccc(Cl)cc3C2)o1 +530007,CCc1nnc([C@H]2C[C@@H](O)CN2C(=O)C2COc3c(cc(Cl)cc3)C2)o1,378.12151,[M+H]+,20.0,test,CCc1nnc([C@H]2C[C@@H](O)CN2C(=O)C2COc3ccc(Cl)cc3C2)o1 +530008,NC1(Cc2ccc(Cl)cc2)CCN(c2c3cc[nH]c3ncn2)CC1,342.148,[M+H]+,20.0,test,NC1(Cc2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1 +530009,NC1(Cc2ccc(Cl)cc2)CCN(c2c3cc[nH]c3ncn2)CC1,342.148,[M+H]+,20.0,test,NC1(Cc2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1 +530010,NC1(Cc2ccc(Cl)cc2)CCN(c2c3cc[nH]c3ncn2)CC1,342.148,[M+H]+,60.0,test,NC1(Cc2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1 +530011,NC1(Cc2ccc(Cl)cc2)CCN(c2c3cc[nH]c3ncn2)CC1,342.148,[M+H]+,20.0,test,NC1(Cc2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1 +530012,NC1(Cc2ccc(Cl)cc2)CCN(c2c3cc[nH]c3ncn2)CC1,342.148,[M+H]+,45.0,test,NC1(Cc2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1 +530013,NC1(Cc2ccc(Cl)cc2)CCN(c2c3cc[nH]c3ncn2)CC1,342.148,[M+H]+,60.0,test,NC1(Cc2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1 +530014,NC1(Cc2ccc(Cl)cc2)CCN(c2c3cc[nH]c3ncn2)CC1,342.148,[M+H]+,20.0,test,NC1(Cc2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1 +530015,NC1(Cc2ccc(Cl)cc2)CCN(c2c3cc[nH]c3ncn2)CC1,342.148,[M+H]+,45.0,test,NC1(Cc2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1 +530016,NC1(Cc2ccc(Cl)cc2)CCN(c2c3cc[nH]c3ncn2)CC1,342.148,[M+H]+,20.0,test,NC1(Cc2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1 +530017,NC1(Cc2ccc(Cl)cc2)CCN(c2c3cc[nH]c3ncn2)CC1,342.148,[M+H]+,20.0,test,NC1(Cc2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1 +530018,NC1(Cc2ccc(Cl)cc2)CCN(c2c3cc[nH]c3ncn2)CC1,342.148,[M+H]+,60.0,test,NC1(Cc2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1 +530019,NC1(Cc2ccc(Cl)cc2)CCN(c2c3cc[nH]c3ncn2)CC1,342.148,[M+H]+,20.0,test,NC1(Cc2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1 +530020,NC1(Cc2ccc(Cl)cc2)CCN(c2c3cc[nH]c3ncn2)CC1,342.148,[M+H]+,45.0,test,NC1(Cc2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1 +530021,NC1(Cc2ccc(Cl)cc2)CCN(c2c3cc[nH]c3ncn2)CC1,342.148,[M+H]+,20.0,test,NC1(Cc2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1 +530022,NC1(Cc2ccc(Cl)cc2)CCN(c2c3cc[nH]c3ncn2)CC1,342.148,[M+H]+,20.0,test,NC1(Cc2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1 +530023,NC1(Cc2ccc(Cl)cc2)CCN(c2c3cc[nH]c3ncn2)CC1,342.148,[M+H]+,60.0,test,NC1(Cc2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1 +530024,NC1(Cc2ccc(Cl)cc2)CCN(c2c3cc[nH]c3ncn2)CC1,342.148,[M+H]+,20.0,test,NC1(Cc2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1 +530025,NC1(Cc2ccc(Cl)cc2)CCN(c2c3cc[nH]c3ncn2)CC1,342.148,[M+H]+,45.0,test,NC1(Cc2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1 +530026,NC1(Cc2ccc(Cl)cc2)CCN(c2c3cc[nH]c3ncn2)CC1,342.148,[M+H]+,60.0,test,NC1(Cc2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1 +530027,NC1(Cc2ccc(Cl)cc2)CCN(c2c3cc[nH]c3ncn2)CC1,342.148,[M+H]+,20.0,test,NC1(Cc2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1 +530028,NC1(Cc2ccc(Cl)cc2)CCN(c2c3cc[nH]c3ncn2)CC1,342.148,[M+H]+,45.0,test,NC1(Cc2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1 +530029,Cc1cc(N2CCC(C)CC2)n2nc(-c3ccc(Cl)cc3)nc2n1,342.148,[M+H]+,60.0,test,Cc1cc(N2CCC(C)CC2)n2nc(-c3ccc(Cl)cc3)nc2n1 +530030,Cc1cc(N2CCC(C)CC2)n2nc(-c3ccc(Cl)cc3)nc2n1,342.148,[M+H]+,60.0,test,Cc1cc(N2CCC(C)CC2)n2nc(-c3ccc(Cl)cc3)nc2n1 +530031,Cc1cc(N2CCC(C)CC2)n2nc(-c3ccc(Cl)cc3)nc2n1,342.148,[M+H]+,60.0,test,Cc1cc(N2CCC(C)CC2)n2nc(-c3ccc(Cl)cc3)nc2n1 +530032,Cc1nc2nc(SCc3ccc(Cl)cc3)nn2c(Sc2nnnn2CCN(C)C)c1,462.10444,[M+H]+,20.0,test,Cc1cc(Sc2nnnn2CCN(C)C)n2nc(SCc3ccc(Cl)cc3)nc2n1 +530033,Cc1nc2nc(SCc3ccc(Cl)cc3)nn2c(Sc2nnnn2CCN(C)C)c1,462.10444,[M+H]+,20.0,test,Cc1cc(Sc2nnnn2CCN(C)C)n2nc(SCc3ccc(Cl)cc3)nc2n1 +530034,Cc1nc2nc(SCc3ccc(Cl)cc3)nn2c(Sc2nnnn2CCN(C)C)c1,462.10444,[M+H]+,60.0,test,Cc1cc(Sc2nnnn2CCN(C)C)n2nc(SCc3ccc(Cl)cc3)nc2n1 +530035,Cc1nc2nc(SCc3ccc(Cl)cc3)nn2c(Sc2nnnn2CCN(C)C)c1,462.10444,[M+H]+,15.0,test,Cc1cc(Sc2nnnn2CCN(C)C)n2nc(SCc3ccc(Cl)cc3)nc2n1 +530036,Cc1nc2nc(SCc3ccc(Cl)cc3)nn2c(Sc2nnnn2CCN(C)C)c1,462.10444,[M+H]+,20.0,test,Cc1cc(Sc2nnnn2CCN(C)C)n2nc(SCc3ccc(Cl)cc3)nc2n1 +530037,CC1CCCN(C(=O)c2ccc(COc3ccccc3Cl)o2)C1,334.12045,[M+H]+,20.0,test,CC1CCCN(C(=O)c2ccc(COc3ccccc3Cl)o2)C1 +530038,CC1CCCN(C(=O)c2ccc(COc3ccccc3Cl)o2)C1,334.12045,[M+H]+,20.0,test,CC1CCCN(C(=O)c2ccc(COc3ccccc3Cl)o2)C1 +530039,CC1CCCN(C(=O)c2ccc(COc3ccccc3Cl)o2)C1,334.12045,[M+H]+,60.0,test,CC1CCCN(C(=O)c2ccc(COc3ccccc3Cl)o2)C1 +530040,CC1CCCN(C(=O)c2ccc(COc3ccccc3Cl)o2)C1,334.12045,[M+H]+,30.0,test,CC1CCCN(C(=O)c2ccc(COc3ccccc3Cl)o2)C1 +530041,CC1CCCN(C(=O)c2ccc(COc3ccccc3Cl)o2)C1,334.12045,[M+H]+,20.0,test,CC1CCCN(C(=O)c2ccc(COc3ccccc3Cl)o2)C1 +530042,CC1CCCN(C(=O)c2ccc(COc3ccccc3Cl)o2)C1,334.12045,[M+H]+,30.0,test,CC1CCCN(C(=O)c2ccc(COc3ccccc3Cl)o2)C1 +530043,CC1CCCN(C(=O)c2ccc(COc3ccccc3Cl)o2)C1,334.12045,[M+H]+,60.0,test,CC1CCCN(C(=O)c2ccc(COc3ccccc3Cl)o2)C1 +530044,CC1CCCN(C(=O)c2ccc(COc3ccccc3Cl)o2)C1,334.12045,[M+H]+,20.0,test,CC1CCCN(C(=O)c2ccc(COc3ccccc3Cl)o2)C1 +530045,CC1CCCN(C(=O)c2ccc(COc3ccccc3Cl)o2)C1,356.10239,[M+Na]+,20.0,test,CC1CCCN(C(=O)c2ccc(COc3ccccc3Cl)o2)C1 +530046,CC1CCCN(C(=O)c2ccc(COc3ccccc3Cl)o2)C1,356.10239,[M+Na]+,20.0,test,CC1CCCN(C(=O)c2ccc(COc3ccccc3Cl)o2)C1 +530047,CC1CCCN(C(=O)c2ccc(COc3ccccc3Cl)o2)C1,356.10239,[M+Na]+,60.0,test,CC1CCCN(C(=O)c2ccc(COc3ccccc3Cl)o2)C1 +530048,CC1CCCN(C(=O)c2ccc(COc3ccccc3Cl)o2)C1,356.10239,[M+Na]+,30.0,test,CC1CCCN(C(=O)c2ccc(COc3ccccc3Cl)o2)C1 +530049,CC1CCCN(C(=O)c2ccc(COc3ccccc3Cl)o2)C1,356.10239,[M+Na]+,20.0,test,CC1CCCN(C(=O)c2ccc(COc3ccccc3Cl)o2)C1 +530050,Cc1noc(C2CCN(C(=O)CNC(=O)c3ccccc3OC(F)F)CC2)n1,395.15254,[M+H]+,20.0,test,Cc1noc(C2CCN(C(=O)CNC(=O)c3ccccc3OC(F)F)CC2)n1 +530051,Cc1noc(C2CCN(C(=O)CNC(=O)c3ccccc3OC(F)F)CC2)n1,395.15254,[M+H]+,20.0,test,Cc1noc(C2CCN(C(=O)CNC(=O)c3ccccc3OC(F)F)CC2)n1 +530052,Cc1noc(C2CCN(C(=O)CNC(=O)c3ccccc3OC(F)F)CC2)n1,395.15254,[M+H]+,15.0,test,Cc1noc(C2CCN(C(=O)CNC(=O)c3ccccc3OC(F)F)CC2)n1 +530053,Cc1noc(C2CCN(C(=O)CNC(=O)c3ccccc3OC(F)F)CC2)n1,395.15254,[M+H]+,60.0,test,Cc1noc(C2CCN(C(=O)CNC(=O)c3ccccc3OC(F)F)CC2)n1 +530054,Cc1noc(C2CCN(C(=O)CNC(=O)c3ccccc3OC(F)F)CC2)n1,395.15254,[M+H]+,30.0,test,Cc1noc(C2CCN(C(=O)CNC(=O)c3ccccc3OC(F)F)CC2)n1 +530055,Cc1noc(C2CCN(C(=O)CNC(=O)c3ccccc3OC(F)F)CC2)n1,395.15254,[M+H]+,20.0,test,Cc1noc(C2CCN(C(=O)CNC(=O)c3ccccc3OC(F)F)CC2)n1 +530056,Cc1noc(C2CCN(C(=O)CNC(=O)c3ccccc3OC(F)F)CC2)n1,395.15254,[M+H]+,60.0,test,Cc1noc(C2CCN(C(=O)CNC(=O)c3ccccc3OC(F)F)CC2)n1 +530057,Cc1noc(C2CCN(C(=O)CNC(=O)c3ccccc3OC(F)F)CC2)n1,395.15254,[M+H]+,20.0,test,Cc1noc(C2CCN(C(=O)CNC(=O)c3ccccc3OC(F)F)CC2)n1 +530058,Cn1cc(C(=O)N2CC3CN(c4ncnc5c4ncn5C)CC3C2)c(C(F)F)n1,403.18009,[M+H]+,20.0,test,Cn1cc(C(=O)N2CC3CN(c4ncnc5c4ncn5C)CC3C2)c(C(F)F)n1 +530059,Cn1cc(C(=O)N2CC3CN(c4ncnc5c4ncn5C)CC3C2)c(C(F)F)n1,403.18009,[M+H]+,20.0,test,Cn1cc(C(=O)N2CC3CN(c4ncnc5c4ncn5C)CC3C2)c(C(F)F)n1 +530060,Cn1cc(C(=O)N2CC3CN(c4ncnc5c4ncn5C)CC3C2)c(C(F)F)n1,403.18009,[M+H]+,60.0,test,Cn1cc(C(=O)N2CC3CN(c4ncnc5c4ncn5C)CC3C2)c(C(F)F)n1 +530061,Cn1cc(C(=O)N2CC3CN(c4ncnc5c4ncn5C)CC3C2)c(C(F)F)n1,403.18009,[M+H]+,30.0,test,Cn1cc(C(=O)N2CC3CN(c4ncnc5c4ncn5C)CC3C2)c(C(F)F)n1 +530062,Cn1cc(C(=O)N2CC3CN(c4ncnc5c4ncn5C)CC3C2)c(C(F)F)n1,403.18009,[M+H]+,20.0,test,Cn1cc(C(=O)N2CC3CN(c4ncnc5c4ncn5C)CC3C2)c(C(F)F)n1 +530063,Cn1cc(C(=O)N2CC3CN(c4ncnc5c4ncn5C)CC3C2)c(C(F)F)n1,403.18009,[M+H]+,60.0,test,Cn1cc(C(=O)N2CC3CN(c4ncnc5c4ncn5C)CC3C2)c(C(F)F)n1 +530064,Cn1cc(C(=O)N2CC3CN(c4ncnc5c4ncn5C)CC3C2)c(C(F)F)n1,403.18009,[M+H]+,30.0,test,Cn1cc(C(=O)N2CC3CN(c4ncnc5c4ncn5C)CC3C2)c(C(F)F)n1 +530065,Cn1cc(C(=O)N2CC3CN(c4ncnc5c4ncn5C)CC3C2)c(C(F)F)n1,403.18009,[M+H]+,20.0,test,Cn1cc(C(=O)N2CC3CN(c4ncnc5c4ncn5C)CC3C2)c(C(F)F)n1 +530066,Cc1ccc(OCC2CCN(S(=O)(=O)Cc3cccc(C(F)(F)F)c3)C2)nn1,416.12502,[M+H]+,20.0,test,Cc1ccc(OCC2CCN(S(=O)(=O)Cc3cccc(C(F)(F)F)c3)C2)nn1 +530067,Cc1ccc(OCC2CCN(S(=O)(=O)Cc3cccc(C(F)(F)F)c3)C2)nn1,416.12502,[M+H]+,20.0,test,Cc1ccc(OCC2CCN(S(=O)(=O)Cc3cccc(C(F)(F)F)c3)C2)nn1 +530068,Cc1ccc(OCC2CCN(S(=O)(=O)Cc3cccc(C(F)(F)F)c3)C2)nn1,416.12502,[M+H]+,60.0,test,Cc1ccc(OCC2CCN(S(=O)(=O)Cc3cccc(C(F)(F)F)c3)C2)nn1 +530069,Cc1ccc(OCC2CCN(S(=O)(=O)Cc3cccc(C(F)(F)F)c3)C2)nn1,416.12502,[M+H]+,30.0,test,Cc1ccc(OCC2CCN(S(=O)(=O)Cc3cccc(C(F)(F)F)c3)C2)nn1 +530070,Cc1ccc(OCC2CCN(S(=O)(=O)Cc3cccc(C(F)(F)F)c3)C2)nn1,416.12502,[M+H]+,20.0,test,Cc1ccc(OCC2CCN(S(=O)(=O)Cc3cccc(C(F)(F)F)c3)C2)nn1 +530071,Cc1ccc(OCC2CCN(S(=O)(=O)Cc3cccc(C(F)(F)F)c3)C2)nn1,416.12502,[M+H]+,30.0,test,Cc1ccc(OCC2CCN(S(=O)(=O)Cc3cccc(C(F)(F)F)c3)C2)nn1 +530072,Cc1ccc(OCC2CCN(S(=O)(=O)Cc3cccc(C(F)(F)F)c3)C2)nn1,416.12502,[M+H]+,60.0,test,Cc1ccc(OCC2CCN(S(=O)(=O)Cc3cccc(C(F)(F)F)c3)C2)nn1 +530073,Cc1ccc(OCC2CCN(S(=O)(=O)Cc3cccc(C(F)(F)F)c3)C2)nn1,416.12502,[M+H]+,20.0,test,Cc1ccc(OCC2CCN(S(=O)(=O)Cc3cccc(C(F)(F)F)c3)C2)nn1 +530074,CCOC(=O)CCC(=O)N1CCN(c2nc3c(C(F)(F)F)cccc3s2)CC1,416.12502,[M+H]+,20.0,test,CCOC(=O)CCC(=O)N1CCN(c2nc3c(C(F)(F)F)cccc3s2)CC1 +530075,CCOC(=O)CCC(=O)N1CCN(c2nc3c(C(F)(F)F)cccc3s2)CC1,416.12502,[M+H]+,20.0,test,CCOC(=O)CCC(=O)N1CCN(c2nc3c(C(F)(F)F)cccc3s2)CC1 +530076,CCOC(=O)CCC(=O)N1CCN(c2nc3c(C(F)(F)F)cccc3s2)CC1,416.12502,[M+H]+,60.0,test,CCOC(=O)CCC(=O)N1CCN(c2nc3c(C(F)(F)F)cccc3s2)CC1 +530077,CCOC(=O)CCC(=O)N1CCN(c2nc3c(C(F)(F)F)cccc3s2)CC1,416.12502,[M+H]+,30.0,test,CCOC(=O)CCC(=O)N1CCN(c2nc3c(C(F)(F)F)cccc3s2)CC1 +530078,CCOC(=O)CCC(=O)N1CCN(c2nc3c(C(F)(F)F)cccc3s2)CC1,416.12502,[M+H]+,20.0,test,CCOC(=O)CCC(=O)N1CCN(c2nc3c(C(F)(F)F)cccc3s2)CC1 +530079,CCOC(=O)CCC(=O)N1CCN(c2nc3c(C(F)(F)F)cccc3s2)CC1,416.12502,[M+H]+,30.0,test,CCOC(=O)CCC(=O)N1CCN(c2nc3c(C(F)(F)F)cccc3s2)CC1 +530080,CCOC(=O)CCC(=O)N1CCN(c2nc3c(C(F)(F)F)cccc3s2)CC1,416.12502,[M+H]+,60.0,test,CCOC(=O)CCC(=O)N1CCN(c2nc3c(C(F)(F)F)cccc3s2)CC1 +530081,CCOC(=O)CCC(=O)N1CCN(c2nc3c(C(F)(F)F)cccc3s2)CC1,416.12502,[M+H]+,20.0,test,CCOC(=O)CCC(=O)N1CCN(c2nc3c(C(F)(F)F)cccc3s2)CC1 +530082,O=C(NCC1CCN(CC(F)(F)F)CC1)c1csc(-c2ccccc2)n1,384.13519,[M+H]+,20.0,test,O=C(NCC1CCN(CC(F)(F)F)CC1)c1csc(-c2ccccc2)n1 +530083,O=C(NCC1CCN(CC(F)(F)F)CC1)c1csc(-c2ccccc2)n1,384.13519,[M+H]+,20.0,test,O=C(NCC1CCN(CC(F)(F)F)CC1)c1csc(-c2ccccc2)n1 +530084,O=C(NCC1CCN(CC(F)(F)F)CC1)c1csc(-c2ccccc2)n1,384.13519,[M+H]+,60.0,test,O=C(NCC1CCN(CC(F)(F)F)CC1)c1csc(-c2ccccc2)n1 +530085,O=C(NCC1CCN(CC(F)(F)F)CC1)c1csc(-c2ccccc2)n1,384.13519,[M+H]+,30.0,test,O=C(NCC1CCN(CC(F)(F)F)CC1)c1csc(-c2ccccc2)n1 +530086,O=C(NCC1CCN(CC(F)(F)F)CC1)c1csc(-c2ccccc2)n1,384.13519,[M+H]+,20.0,test,O=C(NCC1CCN(CC(F)(F)F)CC1)c1csc(-c2ccccc2)n1 +530087,O=C(NCC1CCN(CC(F)(F)F)CC1)c1csc(-c2ccccc2)n1,384.13519,[M+H]+,60.0,test,O=C(NCC1CCN(CC(F)(F)F)CC1)c1csc(-c2ccccc2)n1 +530088,O=C(NCC1CCN(CC(F)(F)F)CC1)c1csc(-c2ccccc2)n1,384.13519,[M+H]+,30.0,test,O=C(NCC1CCN(CC(F)(F)F)CC1)c1csc(-c2ccccc2)n1 +530089,O=C(NCC1CCN(CC(F)(F)F)CC1)c1csc(-c2ccccc2)n1,384.13519,[M+H]+,20.0,test,O=C(NCC1CCN(CC(F)(F)F)CC1)c1csc(-c2ccccc2)n1 +530090,Cc1c(-c2ccncc2)ccc(NC(=O)NC2CC(C)(F)C2)c1,312.15176,[M-H]-,20.0,test,Cc1cc(NC(=O)NC2CC(C)(F)C2)ccc1-c1ccncc1 +530091,Cc1c(-c2ccncc2)ccc(NC(=O)NC2CC(C)(F)C2)c1,312.15176,[M-H]-,20.0,test,Cc1cc(NC(=O)NC2CC(C)(F)C2)ccc1-c1ccncc1 +530092,Cc1c(-c2ccncc2)ccc(NC(=O)NC2CC(C)(F)C2)c1,312.15176,[M-H]-,60.0,test,Cc1cc(NC(=O)NC2CC(C)(F)C2)ccc1-c1ccncc1 +530093,Cc1c(-c2ccncc2)ccc(NC(=O)NC2CC(C)(F)C2)c1,312.15176,[M-H]-,15.0,test,Cc1cc(NC(=O)NC2CC(C)(F)C2)ccc1-c1ccncc1 +530094,Cc1c(-c2ccncc2)ccc(NC(=O)NC2CC(C)(F)C2)c1,312.15176,[M-H]-,20.0,test,Cc1cc(NC(=O)NC2CC(C)(F)C2)ccc1-c1ccncc1 +530095,Cc1c(-c2ccncc2)ccc(NC(=O)NC2CC(C)(F)C2)c1,348.12844,[M+Cl]-,20.0,test,Cc1cc(NC(=O)NC2CC(C)(F)C2)ccc1-c1ccncc1 +530096,Cc1c(-c2ccncc2)ccc(NC(=O)NC2CC(C)(F)C2)c1,348.12844,[M+Cl]-,20.0,test,Cc1cc(NC(=O)NC2CC(C)(F)C2)ccc1-c1ccncc1 +530097,Cc1c(-c2ccncc2)ccc(NC(=O)NC2CC(C)(F)C2)c1,348.12844,[M+Cl]-,60.0,test,Cc1cc(NC(=O)NC2CC(C)(F)C2)ccc1-c1ccncc1 +530098,Cc1c(-c2ccncc2)ccc(NC(=O)NC2CC(C)(F)C2)c1,348.12844,[M+Cl]-,15.0,test,Cc1cc(NC(=O)NC2CC(C)(F)C2)ccc1-c1ccncc1 +530099,Cc1c(-c2ccncc2)ccc(NC(=O)NC2CC(C)(F)C2)c1,348.12844,[M+Cl]-,20.0,test,Cc1cc(NC(=O)NC2CC(C)(F)C2)ccc1-c1ccncc1 +530100,Cc1c(-c2ccncc2)ccc(NC(=O)NC2CC(C)(F)C2)c1,358.15724,[M+FA]-,20.0,test,Cc1cc(NC(=O)NC2CC(C)(F)C2)ccc1-c1ccncc1 +530101,Cc1c(-c2ccncc2)ccc(NC(=O)NC2CC(C)(F)C2)c1,358.15724,[M+FA]-,20.0,test,Cc1cc(NC(=O)NC2CC(C)(F)C2)ccc1-c1ccncc1 +530102,Cc1c(-c2ccncc2)ccc(NC(=O)NC2CC(C)(F)C2)c1,358.15724,[M+FA]-,60.0,test,Cc1cc(NC(=O)NC2CC(C)(F)C2)ccc1-c1ccncc1 +530103,Cc1c(-c2ccncc2)ccc(NC(=O)NC2CC(C)(F)C2)c1,358.15724,[M+FA]-,15.0,test,Cc1cc(NC(=O)NC2CC(C)(F)C2)ccc1-c1ccncc1 +530104,Cc1c(-c2ccncc2)ccc(NC(=O)NC2CC(C)(F)C2)c1,358.15724,[M+FA]-,20.0,test,Cc1cc(NC(=O)NC2CC(C)(F)C2)ccc1-c1ccncc1 +530105,Cc1c(-c2ccncc2)ccc(NC(=O)NC2CC(C)(F)C2)c1,358.15724,[M+FA]-,60.0,test,Cc1cc(NC(=O)NC2CC(C)(F)C2)ccc1-c1ccncc1 +530106,Cc1c(-c2ccncc2)ccc(NC(=O)NC2CC(C)(F)C2)c1,358.15724,[M+FA]-,15.0,test,Cc1cc(NC(=O)NC2CC(C)(F)C2)ccc1-c1ccncc1 +530107,Cc1c(-c2ccncc2)ccc(NC(=O)NC2CC(C)(F)C2)c1,358.15724,[M+FA]-,20.0,test,Cc1cc(NC(=O)NC2CC(C)(F)C2)ccc1-c1ccncc1 +530108,CN(C)c1ncc(C(=O)N2CCC(c3ccccc3F)C2)cc1,314.16632,[M+H]+,20.0,test,CN(C)c1ccc(C(=O)N2CCC(c3ccccc3F)C2)cn1 +530109,CN(C)c1ncc(C(=O)N2CCC(c3ccccc3F)C2)cc1,314.16632,[M+H]+,20.0,test,CN(C)c1ccc(C(=O)N2CCC(c3ccccc3F)C2)cn1 +530110,CN(C)c1ncc(C(=O)N2CCC(c3ccccc3F)C2)cc1,314.16632,[M+H]+,60.0,test,CN(C)c1ccc(C(=O)N2CCC(c3ccccc3F)C2)cn1 +530111,CN(C)c1ncc(C(=O)N2CCC(c3ccccc3F)C2)cc1,314.16632,[M+H]+,20.0,test,CN(C)c1ccc(C(=O)N2CCC(c3ccccc3F)C2)cn1 +530112,CN(C)c1ncc(C(=O)N2CCC(c3ccccc3F)C2)cc1,314.16632,[M+H]+,45.0,test,CN(C)c1ccc(C(=O)N2CCC(c3ccccc3F)C2)cn1 +530113,CN(C)c1ncc(C(=O)N2CCC(c3ccccc3F)C2)cc1,314.16632,[M+H]+,60.0,test,CN(C)c1ccc(C(=O)N2CCC(c3ccccc3F)C2)cn1 +530114,CN(C)c1ncc(C(=O)N2CCC(c3ccccc3F)C2)cc1,314.16632,[M+H]+,20.0,test,CN(C)c1ccc(C(=O)N2CCC(c3ccccc3F)C2)cn1 +530115,CN(C)c1ncc(C(=O)N2CCC(c3ccccc3F)C2)cc1,314.16632,[M+H]+,45.0,test,CN(C)c1ccc(C(=O)N2CCC(c3ccccc3F)C2)cn1 +530116,Cc1c(-c2ccncc2)ccc(NC(=O)NC2CC(C)(F)C2)c1,314.16632,[M+H]+,20.0,test,Cc1cc(NC(=O)NC2CC(C)(F)C2)ccc1-c1ccncc1 +530117,Cc1c(-c2ccncc2)ccc(NC(=O)NC2CC(C)(F)C2)c1,314.16632,[M+H]+,20.0,test,Cc1cc(NC(=O)NC2CC(C)(F)C2)ccc1-c1ccncc1 +530118,Cc1c(-c2ccncc2)ccc(NC(=O)NC2CC(C)(F)C2)c1,314.16632,[M+H]+,30.0,test,Cc1cc(NC(=O)NC2CC(C)(F)C2)ccc1-c1ccncc1 +530119,Cc1c(-c2ccncc2)ccc(NC(=O)NC2CC(C)(F)C2)c1,314.16632,[M+H]+,60.0,test,Cc1cc(NC(=O)NC2CC(C)(F)C2)ccc1-c1ccncc1 +530120,Cc1c(-c2ccncc2)ccc(NC(=O)NC2CC(C)(F)C2)c1,314.16632,[M+H]+,20.0,test,Cc1cc(NC(=O)NC2CC(C)(F)C2)ccc1-c1ccncc1 +530121,Cc1c(-c2ccncc2)ccc(NC(=O)NC2CC(C)(F)C2)c1,314.16632,[M+H]+,45.0,test,Cc1cc(NC(=O)NC2CC(C)(F)C2)ccc1-c1ccncc1 +530122,Cc1c(-c2ccncc2)ccc(NC(=O)NC2CC(C)(F)C2)c1,314.16632,[M+H]+,60.0,test,Cc1cc(NC(=O)NC2CC(C)(F)C2)ccc1-c1ccncc1 +530123,Cc1c(-c2ccncc2)ccc(NC(=O)NC2CC(C)(F)C2)c1,314.16632,[M+H]+,20.0,test,Cc1cc(NC(=O)NC2CC(C)(F)C2)ccc1-c1ccncc1 +530124,CCN1CCc2c(cccc2NC(=O)c2ccc(F)c(C)n2)C1,314.16632,[M+H]+,20.0,test,CCN1CCc2c(cccc2NC(=O)c2ccc(F)c(C)n2)C1 +530125,CCN1CCc2c(cccc2NC(=O)c2ccc(F)c(C)n2)C1,314.16632,[M+H]+,20.0,test,CCN1CCc2c(cccc2NC(=O)c2ccc(F)c(C)n2)C1 +530126,CCN1CCc2c(cccc2NC(=O)c2ccc(F)c(C)n2)C1,314.16632,[M+H]+,45.0,test,CCN1CCc2c(cccc2NC(=O)c2ccc(F)c(C)n2)C1 +530127,CCN1CCc2c(cccc2NC(=O)c2ccc(F)c(C)n2)C1,314.16632,[M+H]+,60.0,test,CCN1CCc2c(cccc2NC(=O)c2ccc(F)c(C)n2)C1 +530128,CCN1CCc2c(cccc2NC(=O)c2ccc(F)c(C)n2)C1,314.16632,[M+H]+,20.0,test,CCN1CCc2c(cccc2NC(=O)c2ccc(F)c(C)n2)C1 +530129,CCN1CCc2c(cccc2NC(=O)c2ccc(F)c(C)n2)C1,314.16632,[M+H]+,20.0,test,CCN1CCc2c(cccc2NC(=O)c2ccc(F)c(C)n2)C1 +530130,CCN1CCc2c(cccc2NC(=O)c2ccc(F)c(C)n2)C1,314.16632,[M+H]+,60.0,test,CCN1CCc2c(cccc2NC(=O)c2ccc(F)c(C)n2)C1 +530131,CCN1CCc2c(cccc2NC(=O)c2ccc(F)c(C)n2)C1,314.16632,[M+H]+,45.0,test,CCN1CCc2c(cccc2NC(=O)c2ccc(F)c(C)n2)C1 +530132,CCCn1nnnc1NCc1ccccc1OCc1ccc(F)cc1,340.15791,[M-H]-,20.0,test,CCCn1nnnc1NCc1ccccc1OCc1ccc(F)cc1 +530133,CCCn1nnnc1NCc1ccccc1OCc1ccc(F)cc1,340.15791,[M-H]-,60.0,test,CCCn1nnnc1NCc1ccccc1OCc1ccc(F)cc1 +530134,CCCn1nnnc1NCc1ccccc1OCc1ccc(F)cc1,340.15791,[M-H]-,30.0,test,CCCn1nnnc1NCc1ccccc1OCc1ccc(F)cc1 +530135,CCCn1nnnc1NCc1ccccc1OCc1ccc(F)cc1,340.15791,[M-H]-,20.0,test,CCCn1nnnc1NCc1ccccc1OCc1ccc(F)cc1 +530136,CCCn1nnnc1NCc1ccccc1OCc1ccc(F)cc1,340.15791,[M-H]-,20.0,test,CCCn1nnnc1NCc1ccccc1OCc1ccc(F)cc1 +530137,CCCn1nnnc1NCc1ccccc1OCc1ccc(F)cc1,340.15791,[M-H]-,30.0,test,CCCn1nnnc1NCc1ccccc1OCc1ccc(F)cc1 +530138,CCCn1nnnc1NCc1ccccc1OCc1ccc(F)cc1,340.15791,[M-H]-,60.0,test,CCCn1nnnc1NCc1ccccc1OCc1ccc(F)cc1 +530139,CCCn1nnnc1NCc1ccccc1OCc1ccc(F)cc1,386.16339,[M+FA]-,20.0,test,CCCn1nnnc1NCc1ccccc1OCc1ccc(F)cc1 +530140,CCCn1nnnc1NCc1ccccc1OCc1ccc(F)cc1,386.16339,[M+FA]-,20.0,test,CCCn1nnnc1NCc1ccccc1OCc1ccc(F)cc1 +530141,CCCn1nnnc1NCc1ccccc1OCc1ccc(F)cc1,386.16339,[M+FA]-,60.0,test,CCCn1nnnc1NCc1ccccc1OCc1ccc(F)cc1 +530142,CCCn1nnnc1NCc1ccccc1OCc1ccc(F)cc1,386.16339,[M+FA]-,15.0,test,CCCn1nnnc1NCc1ccccc1OCc1ccc(F)cc1 +530143,CCCn1nnnc1NCc1ccccc1OCc1ccc(F)cc1,386.16339,[M+FA]-,20.0,test,CCCn1nnnc1NCc1ccccc1OCc1ccc(F)cc1 +530144,CCCn1nnnc1NCc1ccccc1OCc1ccc(F)cc1,386.16339,[M+FA]-,15.0,test,CCCn1nnnc1NCc1ccccc1OCc1ccc(F)cc1 +530145,CCCn1nnnc1NCc1ccccc1OCc1ccc(F)cc1,386.16339,[M+FA]-,20.0,test,CCCn1nnnc1NCc1ccccc1OCc1ccc(F)cc1 +530146,CCCn1nnnc1NCc1ccccc1OCc1ccc(F)cc1,386.16339,[M+FA]-,60.0,test,CCCn1nnnc1NCc1ccccc1OCc1ccc(F)cc1 +530147,CCc1ncnc(N2CCCC(COc3cc(C#N)ccn3)C2)c1F,342.17246,[M+H]+,20.0,test,CCc1ncnc(N2CCCC(COc3cc(C#N)ccn3)C2)c1F +530148,CCc1ncnc(N2CCCC(COc3cc(C#N)ccn3)C2)c1F,342.17246,[M+H]+,20.0,test,CCc1ncnc(N2CCCC(COc3cc(C#N)ccn3)C2)c1F +530149,CCc1ncnc(N2CCCC(COc3cc(C#N)ccn3)C2)c1F,342.17246,[M+H]+,60.0,test,CCc1ncnc(N2CCCC(COc3cc(C#N)ccn3)C2)c1F +530150,CCc1ncnc(N2CCCC(COc3cc(C#N)ccn3)C2)c1F,342.17246,[M+H]+,30.0,test,CCc1ncnc(N2CCCC(COc3cc(C#N)ccn3)C2)c1F +530151,CCc1ncnc(N2CCCC(COc3cc(C#N)ccn3)C2)c1F,342.17246,[M+H]+,20.0,test,CCc1ncnc(N2CCCC(COc3cc(C#N)ccn3)C2)c1F +530152,CCc1ncnc(N2CCCC(COc3cc(C#N)ccn3)C2)c1F,342.17246,[M+H]+,30.0,test,CCc1ncnc(N2CCCC(COc3cc(C#N)ccn3)C2)c1F +530153,CCc1ncnc(N2CCCC(COc3cc(C#N)ccn3)C2)c1F,342.17246,[M+H]+,60.0,test,CCc1ncnc(N2CCCC(COc3cc(C#N)ccn3)C2)c1F +530154,CCc1ncnc(N2CCCC(COc3cc(C#N)ccn3)C2)c1F,342.17246,[M+H]+,20.0,test,CCc1ncnc(N2CCCC(COc3cc(C#N)ccn3)C2)c1F +530155,CCCn1nnnc1NCc1ccccc1OCc1ccc(F)cc1,342.17246,[M+H]+,20.0,test,CCCn1nnnc1NCc1ccccc1OCc1ccc(F)cc1 +530156,CCCn1nnnc1NCc1ccccc1OCc1ccc(F)cc1,342.17246,[M+H]+,20.0,test,CCCn1nnnc1NCc1ccccc1OCc1ccc(F)cc1 +530157,CCCn1nnnc1NCc1ccccc1OCc1ccc(F)cc1,342.17246,[M+H]+,60.0,test,CCCn1nnnc1NCc1ccccc1OCc1ccc(F)cc1 +530158,CCCn1nnnc1NCc1ccccc1OCc1ccc(F)cc1,342.17246,[M+H]+,30.0,test,CCCn1nnnc1NCc1ccccc1OCc1ccc(F)cc1 +530159,CCCn1nnnc1NCc1ccccc1OCc1ccc(F)cc1,342.17246,[M+H]+,20.0,test,CCCn1nnnc1NCc1ccccc1OCc1ccc(F)cc1 +530160,CCCn1nnnc1NCc1ccccc1OCc1ccc(F)cc1,342.17246,[M+H]+,60.0,test,CCCn1nnnc1NCc1ccccc1OCc1ccc(F)cc1 +530161,CCCn1nnnc1NCc1ccccc1OCc1ccc(F)cc1,342.17246,[M+H]+,30.0,test,CCCn1nnnc1NCc1ccccc1OCc1ccc(F)cc1 +530162,CCCn1nnnc1NCc1ccccc1OCc1ccc(F)cc1,342.17246,[M+H]+,20.0,test,CCCn1nnnc1NCc1ccccc1OCc1ccc(F)cc1 +530163,Cc1nc(C)c(F)c(OCC2CCN(c3cc(C#N)ccn3)CC2)n1,342.17246,[M+H]+,20.0,test,Cc1nc(C)c(F)c(OCC2CCN(c3cc(C#N)ccn3)CC2)n1 +530164,Cc1nc(C)c(F)c(OCC2CCN(c3cc(C#N)ccn3)CC2)n1,342.17246,[M+H]+,20.0,test,Cc1nc(C)c(F)c(OCC2CCN(c3cc(C#N)ccn3)CC2)n1 +530165,Cc1nc(C)c(F)c(OCC2CCN(c3cc(C#N)ccn3)CC2)n1,342.17246,[M+H]+,15.0,test,Cc1nc(C)c(F)c(OCC2CCN(c3cc(C#N)ccn3)CC2)n1 +530166,Cc1nc(C)c(F)c(OCC2CCN(c3cc(C#N)ccn3)CC2)n1,342.17246,[M+H]+,60.0,test,Cc1nc(C)c(F)c(OCC2CCN(c3cc(C#N)ccn3)CC2)n1 +530167,Cc1nc(C)c(F)c(OCC2CCN(c3cc(C#N)ccn3)CC2)n1,342.17246,[M+H]+,20.0,test,Cc1nc(C)c(F)c(OCC2CCN(c3cc(C#N)ccn3)CC2)n1 +530168,CC(C)(C)c1ccc(COC(=O)Nc2ccc(F)cc2)cc1,300.14053,[M-H]-,20.0,test,CC(C)(C)c1ccc(COC(=O)Nc2ccc(F)cc2)cc1 +530169,CC(C)(C)c1ccc(COC(=O)Nc2ccc(F)cc2)cc1,300.14053,[M-H]-,20.0,test,CC(C)(C)c1ccc(COC(=O)Nc2ccc(F)cc2)cc1 +530170,CC(C)(C)c1ccc(COC(=O)Nc2ccc(F)cc2)cc1,300.14053,[M-H]-,60.0,test,CC(C)(C)c1ccc(COC(=O)Nc2ccc(F)cc2)cc1 +530171,CC(C)(C)c1ccc(COC(=O)Nc2ccc(F)cc2)cc1,300.14053,[M-H]-,30.0,test,CC(C)(C)c1ccc(COC(=O)Nc2ccc(F)cc2)cc1 +530172,CC(C)(C)c1ccc(COC(=O)Nc2ccc(F)cc2)cc1,300.14053,[M-H]-,20.0,test,CC(C)(C)c1ccc(COC(=O)Nc2ccc(F)cc2)cc1 +530173,COc1c(C)cc(NC(=O)CCc2ccccc2F)cc1C,346.14601,[M+FA]-,20.0,test,COc1c(C)cc(NC(=O)CCc2ccccc2F)cc1C +530174,COc1c(C)cc(NC(=O)CCc2ccccc2F)cc1C,346.14601,[M+FA]-,60.0,test,COc1c(C)cc(NC(=O)CCc2ccccc2F)cc1C +530175,COc1c(C)cc(NC(=O)CCc2ccccc2F)cc1C,346.14601,[M+FA]-,20.0,test,COc1c(C)cc(NC(=O)CCc2ccccc2F)cc1C +530176,COc1cc(CNC2CC2)ccc1OCc1ccc(F)cc1,302.15508,[M+H]+,20.0,test,COc1cc(CNC2CC2)ccc1OCc1ccc(F)cc1 +530177,COc1cc(CNC2CC2)ccc1OCc1ccc(F)cc1,302.15508,[M+H]+,20.0,test,COc1cc(CNC2CC2)ccc1OCc1ccc(F)cc1 +530178,COc1cc(CNC2CC2)ccc1OCc1ccc(F)cc1,302.15508,[M+H]+,60.0,test,COc1cc(CNC2CC2)ccc1OCc1ccc(F)cc1 +530179,COc1cc(CNC2CC2)ccc1OCc1ccc(F)cc1,302.15508,[M+H]+,15.0,test,COc1cc(CNC2CC2)ccc1OCc1ccc(F)cc1 +530180,COc1cc(CNC2CC2)ccc1OCc1ccc(F)cc1,302.15508,[M+H]+,20.0,test,COc1cc(CNC2CC2)ccc1OCc1ccc(F)cc1 +530181,COc1cccc(CNC2CC2)c1OCc1ccccc1F,302.15508,[M+H]+,20.0,test,COc1cccc(CNC2CC2)c1OCc1ccccc1F +530182,COc1cccc(CNC2CC2)c1OCc1ccccc1F,302.15508,[M+H]+,20.0,test,COc1cccc(CNC2CC2)c1OCc1ccccc1F +530183,COc1cccc(CNC2CC2)c1OCc1ccccc1F,302.15508,[M+H]+,15.0,test,COc1cccc(CNC2CC2)c1OCc1ccccc1F +530184,COc1cccc(CNC2CC2)c1OCc1ccccc1F,302.15508,[M+H]+,60.0,test,COc1cccc(CNC2CC2)c1OCc1ccccc1F +530185,COc1cccc(CNC2CC2)c1OCc1ccccc1F,302.15508,[M+H]+,30.0,test,COc1cccc(CNC2CC2)c1OCc1ccccc1F +530186,COc1cccc(CNC2CC2)c1OCc1ccccc1F,302.15508,[M+H]+,20.0,test,COc1cccc(CNC2CC2)c1OCc1ccccc1F +530187,COc1cccc(CNC2CC2)c1OCc1ccccc1F,302.15508,[M+H]+,20.0,test,COc1cccc(CNC2CC2)c1OCc1ccccc1F +530188,COc1cccc(CNC2CC2)c1OCc1ccccc1F,302.15508,[M+H]+,60.0,test,COc1cccc(CNC2CC2)c1OCc1ccccc1F +530189,COc1c(C)cc(NC(=O)CCc2ccccc2F)cc1C,302.15508,[M+H]+,20.0,test,COc1c(C)cc(NC(=O)CCc2ccccc2F)cc1C +530190,COc1c(C)cc(NC(=O)CCc2ccccc2F)cc1C,302.15508,[M+H]+,20.0,test,COc1c(C)cc(NC(=O)CCc2ccccc2F)cc1C +530191,COc1c(C)cc(NC(=O)CCc2ccccc2F)cc1C,302.15508,[M+H]+,45.0,test,COc1c(C)cc(NC(=O)CCc2ccccc2F)cc1C +530192,COc1c(C)cc(NC(=O)CCc2ccccc2F)cc1C,302.15508,[M+H]+,60.0,test,COc1c(C)cc(NC(=O)CCc2ccccc2F)cc1C +530193,COc1c(C)cc(NC(=O)CCc2ccccc2F)cc1C,302.15508,[M+H]+,20.0,test,COc1c(C)cc(NC(=O)CCc2ccccc2F)cc1C +530194,Cc1ccc(OCCNC(=O)CCc2ccccc2F)cc1,302.15508,[M+H]+,15.0,test,Cc1ccc(OCCNC(=O)CCc2ccccc2F)cc1 +530195,Cc1ccc(OCCNC(=O)CCc2ccccc2F)cc1,302.15508,[M+H]+,15.0,test,Cc1ccc(OCCNC(=O)CCc2ccccc2F)cc1 +530196,Cc1ccc(OCCNC(=O)CCc2ccccc2F)cc1,302.15508,[M+H]+,20.0,test,Cc1ccc(OCCNC(=O)CCc2ccccc2F)cc1 +530197,Cc1ccc(OCCNC(=O)CCc2ccccc2F)cc1,302.15508,[M+H]+,60.0,test,Cc1ccc(OCCNC(=O)CCc2ccccc2F)cc1 +530198,Cc1ccc(OCCNC(=O)CCc2ccccc2F)cc1,302.15508,[M+H]+,15.0,test,Cc1ccc(OCCNC(=O)CCc2ccccc2F)cc1 +530199,Cc1ccc(OCCNC(=O)CCc2ccccc2F)cc1,302.15508,[M+H]+,20.0,test,Cc1ccc(OCCNC(=O)CCc2ccccc2F)cc1 +530200,Cc1ccc(OCCNC(=O)CCc2ccccc2F)cc1,302.15508,[M+H]+,15.0,test,Cc1ccc(OCCNC(=O)CCc2ccccc2F)cc1 +530201,Cc1ccc(OCCNC(=O)CCc2ccccc2F)cc1,302.15508,[M+H]+,60.0,test,Cc1ccc(OCCNC(=O)CCc2ccccc2F)cc1 +530202,CC(CN(C)Cc1ccccc1)OC(=O)c1ccc(F)cc1,302.15508,[M+H]+,20.0,test,CC(CN(C)Cc1ccccc1)OC(=O)c1ccc(F)cc1 +530203,CC(CN(C)Cc1ccccc1)OC(=O)c1ccc(F)cc1,302.15508,[M+H]+,20.0,test,CC(CN(C)Cc1ccccc1)OC(=O)c1ccc(F)cc1 +530204,CC(CN(C)Cc1ccccc1)OC(=O)c1ccc(F)cc1,302.15508,[M+H]+,60.0,test,CC(CN(C)Cc1ccccc1)OC(=O)c1ccc(F)cc1 +530205,CC(CN(C)Cc1ccccc1)OC(=O)c1ccc(F)cc1,302.15508,[M+H]+,30.0,test,CC(CN(C)Cc1ccccc1)OC(=O)c1ccc(F)cc1 +530206,CC(CN(C)Cc1ccccc1)OC(=O)c1ccc(F)cc1,302.15508,[M+H]+,20.0,test,CC(CN(C)Cc1ccccc1)OC(=O)c1ccc(F)cc1 +530207,CC(CN(C)Cc1ccccc1)OC(=O)c1ccc(F)cc1,302.15508,[M+H]+,60.0,test,CC(CN(C)Cc1ccccc1)OC(=O)c1ccc(F)cc1 +530208,CC(CN(C)Cc1ccccc1)OC(=O)c1ccc(F)cc1,302.15508,[M+H]+,20.0,test,CC(CN(C)Cc1ccccc1)OC(=O)c1ccc(F)cc1 +530209,CC(CN(C)Cc1ccccc1)OC(=O)c1ccc(F)cc1,302.15508,[M+H]+,30.0,test,CC(CN(C)Cc1ccccc1)OC(=O)c1ccc(F)cc1 +530210,CN1CCN2c3ccccc3Cc3ccccc3C2C1,265.16992,[M+H]+,20.0,test,CN1CCN2c3ccccc3Cc3ccccc3C2C1 +530211,CN1CCN2c3ccccc3Cc3ccccc3C2C1,265.16992,[M+H]+,20.0,test,CN1CCN2c3ccccc3Cc3ccccc3C2C1 +530212,CN1CCN2c3ccccc3Cc3ccccc3C2C1,265.16992,[M+H]+,60.0,test,CN1CCN2c3ccccc3Cc3ccccc3C2C1 +530213,CN1CCN2c3ccccc3Cc3ccccc3C2C1,265.16992,[M+H]+,20.0,test,CN1CCN2c3ccccc3Cc3ccccc3C2C1 +530214,CN1CCN2c3ccccc3Cc3ccccc3C2C1,265.16992,[M+H]+,45.0,test,CN1CCN2c3ccccc3Cc3ccccc3C2C1 +530215,CN1CCN2c3ccccc3Cc3ccccc3C2C1,265.16992,[M+H]+,60.0,test,CN1CCN2c3ccccc3Cc3ccccc3C2C1 +530216,CN1CCN2c3ccccc3Cc3ccccc3C2C1,265.16992,[M+H]+,20.0,test,CN1CCN2c3ccccc3Cc3ccccc3C2C1 +530217,CN1CCN2c3ccccc3Cc3ccccc3C2C1,265.16992,[M+H]+,45.0,test,CN1CCN2c3ccccc3Cc3ccccc3C2C1 +530218,CN1CCN2c3ccccc3Cc3ccccc3C2C1,265.16992,[M+H]+,20.0,test,CN1CCN2c3ccccc3Cc3ccccc3C2C1 +530219,CN1CCN2c3ccccc3Cc3ccccc3C2C1,265.16992,[M+H]+,20.0,test,CN1CCN2c3ccccc3Cc3ccccc3C2C1 +530220,CN1CCN2c3ccccc3Cc3ccccc3C2C1,265.16992,[M+H]+,60.0,test,CN1CCN2c3ccccc3Cc3ccccc3C2C1 +530221,CN1CCN2c3ccccc3Cc3ccccc3C2C1,265.16992,[M+H]+,20.0,test,CN1CCN2c3ccccc3Cc3ccccc3C2C1 +530222,CN1CCN2c3ccccc3Cc3ccccc3C2C1,265.16992,[M+H]+,45.0,test,CN1CCN2c3ccccc3Cc3ccccc3C2C1 +530223,CN1CCN2c3ccccc3Cc3ccccc3C2C1,265.16992,[M+H]+,60.0,test,CN1CCN2c3ccccc3Cc3ccccc3C2C1 +530224,CN1CCN2c3ccccc3Cc3ccccc3C2C1,265.16992,[M+H]+,20.0,test,CN1CCN2c3ccccc3Cc3ccccc3C2C1 +530225,CN1CCN2c3ccccc3Cc3ccccc3C2C1,265.16992,[M+H]+,45.0,test,CN1CCN2c3ccccc3Cc3ccccc3C2C1 +530226,CSc1ccccc1NS(=O)(=O)c1cc2c(s1)CCN(C(=O)C1CC1)C2,407.05633,[M-H]-,60.0,test,CSc1ccccc1NS(=O)(=O)c1cc2c(s1)CCN(C(=O)C1CC1)C2 +530227,CSc1ccccc1NS(=O)(=O)c1cc2c(s1)CCN(C(=O)C1CC1)C2,407.05633,[M-H]-,60.0,test,CSc1ccccc1NS(=O)(=O)c1cc2c(s1)CCN(C(=O)C1CC1)C2 +530228,CSc1ccccc1NS(=O)(=O)c1cc2c(s1)CCN(C(=O)C1CC1)C2,407.05633,[M-H]-,20.0,test,CSc1ccccc1NS(=O)(=O)c1cc2c(s1)CCN(C(=O)C1CC1)C2 +530229,CSc1ccccc1NS(=O)(=O)c1cc2c(s1)CCN(C(=O)C1CC1)C2,407.05633,[M-H]-,60.0,test,CSc1ccccc1NS(=O)(=O)c1cc2c(s1)CCN(C(=O)C1CC1)C2 +530230,CSc1ccccc1NS(=O)(=O)c1cc2c(s1)CCN(C(=O)C1CC1)C2,407.05633,[M-H]-,60.0,test,CSc1ccccc1NS(=O)(=O)c1cc2c(s1)CCN(C(=O)C1CC1)C2 +530231,CSc1ccccc1NS(=O)(=O)c1cc2c(s1)CCN(C(=O)C1CC1)C2,409.07088,[M+H]+,20.0,test,CSc1ccccc1NS(=O)(=O)c1cc2c(s1)CCN(C(=O)C1CC1)C2 +530232,CSc1ccccc1NS(=O)(=O)c1cc2c(s1)CCN(C(=O)C1CC1)C2,409.07088,[M+H]+,20.0,test,CSc1ccccc1NS(=O)(=O)c1cc2c(s1)CCN(C(=O)C1CC1)C2 +530233,CSc1ccccc1NS(=O)(=O)c1cc2c(s1)CCN(C(=O)C1CC1)C2,409.07088,[M+H]+,60.0,test,CSc1ccccc1NS(=O)(=O)c1cc2c(s1)CCN(C(=O)C1CC1)C2 +530234,CSc1ccccc1NS(=O)(=O)c1cc2c(s1)CCN(C(=O)C1CC1)C2,409.07088,[M+H]+,30.0,test,CSc1ccccc1NS(=O)(=O)c1cc2c(s1)CCN(C(=O)C1CC1)C2 +530235,CSc1ccccc1NS(=O)(=O)c1cc2c(s1)CCN(C(=O)C1CC1)C2,409.07088,[M+H]+,20.0,test,CSc1ccccc1NS(=O)(=O)c1cc2c(s1)CCN(C(=O)C1CC1)C2 +530236,O=S1(=O)C[C@H](NCCc2c[nH]c3ccccc23)[C@@H](S(=O)(=O)c2cccs2)C1,423.05124,[M-H]-,20.0,test,O=S1(=O)C[C@H](NCCc2c[nH]c3ccccc23)[C@@H](S(=O)(=O)c2cccs2)C1 +530237,O=S1(=O)C[C@H](NCCc2c[nH]c3ccccc23)[C@@H](S(=O)(=O)c2cccs2)C1,423.05124,[M-H]-,20.0,test,O=S1(=O)C[C@H](NCCc2c[nH]c3ccccc23)[C@@H](S(=O)(=O)c2cccs2)C1 +530238,O=S1(=O)C[C@H](NCCc2c[nH]c3ccccc23)[C@@H](S(=O)(=O)c2cccs2)C1,423.05124,[M-H]-,60.0,test,O=S1(=O)C[C@H](NCCc2c[nH]c3ccccc23)[C@@H](S(=O)(=O)c2cccs2)C1 +530239,O=S1(=O)C[C@H](NCCc2c[nH]c3ccccc23)[C@@H](S(=O)(=O)c2cccs2)C1,423.05124,[M-H]-,30.0,test,O=S1(=O)C[C@H](NCCc2c[nH]c3ccccc23)[C@@H](S(=O)(=O)c2cccs2)C1 +530240,O=S1(=O)C[C@H](NCCc2c[nH]c3ccccc23)[C@@H](S(=O)(=O)c2cccs2)C1,423.05124,[M-H]-,20.0,test,O=S1(=O)C[C@H](NCCc2c[nH]c3ccccc23)[C@@H](S(=O)(=O)c2cccs2)C1 +530241,O=S1(=O)C[C@H](NCCc2c[nH]c3ccccc23)[C@@H](S(=O)(=O)c2cccs2)C1,469.05672,[M+FA]-,30.0,test,O=S1(=O)C[C@H](NCCc2c[nH]c3ccccc23)[C@@H](S(=O)(=O)c2cccs2)C1 +530242,O=S1(=O)C[C@H](NCCc2c[nH]c3ccccc23)[C@@H](S(=O)(=O)c2cccs2)C1,425.0658,[M+H]+,20.0,test,O=S1(=O)C[C@H](NCCc2c[nH]c3ccccc23)[C@@H](S(=O)(=O)c2cccs2)C1 +530243,O=S1(=O)C[C@H](NCCc2c[nH]c3ccccc23)[C@@H](S(=O)(=O)c2cccs2)C1,425.0658,[M+H]+,20.0,test,O=S1(=O)C[C@H](NCCc2c[nH]c3ccccc23)[C@@H](S(=O)(=O)c2cccs2)C1 +530244,O=S1(=O)C[C@H](NCCc2c[nH]c3ccccc23)[C@@H](S(=O)(=O)c2cccs2)C1,425.0658,[M+H]+,60.0,test,O=S1(=O)C[C@H](NCCc2c[nH]c3ccccc23)[C@@H](S(=O)(=O)c2cccs2)C1 +530245,O=S1(=O)C[C@H](NCCc2c[nH]c3ccccc23)[C@@H](S(=O)(=O)c2cccs2)C1,425.0658,[M+H]+,15.0,test,O=S1(=O)C[C@H](NCCc2c[nH]c3ccccc23)[C@@H](S(=O)(=O)c2cccs2)C1 +530246,O=S1(=O)C[C@H](NCCc2c[nH]c3ccccc23)[C@@H](S(=O)(=O)c2cccs2)C1,425.0658,[M+H]+,20.0,test,O=S1(=O)C[C@H](NCCc2c[nH]c3ccccc23)[C@@H](S(=O)(=O)c2cccs2)C1 +530247,Cn1cc(C(=O)NCC2CCN(C(=O)c3c(-c4nocc4)ocn3)CC2)cn1,429.15281,[M+FA]-,20.0,test,Cn1cc(C(=O)NCC2CCN(C(=O)c3ncoc3-c3ccon3)CC2)cn1 +530248,Cn1cc(C(=O)NCC2CCN(C(=O)c3c(-c4nocc4)ocn3)CC2)cn1,429.15281,[M+FA]-,60.0,test,Cn1cc(C(=O)NCC2CCN(C(=O)c3ncoc3-c3ccon3)CC2)cn1 +530249,Cn1cc(C(=O)NCC2CCN(C(=O)c3c(-c4nocc4)ocn3)CC2)cn1,429.15281,[M+FA]-,15.0,test,Cn1cc(C(=O)NCC2CCN(C(=O)c3ncoc3-c3ccon3)CC2)cn1 +530250,Cn1cc(C(=O)NCC2CCN(C(=O)c3c(-c4nocc4)ocn3)CC2)cn1,429.15281,[M+FA]-,20.0,test,Cn1cc(C(=O)NCC2CCN(C(=O)c3ncoc3-c3ccon3)CC2)cn1 +530251,Cn1cc(C(=O)NCC2CCN(C(=O)c3c(-c4nocc4)ocn3)CC2)cn1,429.15281,[M+FA]-,15.0,test,Cn1cc(C(=O)NCC2CCN(C(=O)c3ncoc3-c3ccon3)CC2)cn1 +530252,Cn1cc(C(=O)NCC2CCN(C(=O)c3c(-c4nocc4)ocn3)CC2)cn1,429.15281,[M+FA]-,20.0,test,Cn1cc(C(=O)NCC2CCN(C(=O)c3ncoc3-c3ccon3)CC2)cn1 +530253,Cn1cc(C(=O)NCC2CCN(C(=O)c3c(-c4nocc4)ocn3)CC2)cn1,385.16188,[M+H]+,20.0,test,Cn1cc(C(=O)NCC2CCN(C(=O)c3ncoc3-c3ccon3)CC2)cn1 +530254,Cn1cc(C(=O)NCC2CCN(C(=O)c3c(-c4nocc4)ocn3)CC2)cn1,385.16188,[M+H]+,20.0,test,Cn1cc(C(=O)NCC2CCN(C(=O)c3ncoc3-c3ccon3)CC2)cn1 +530255,Cn1cc(C(=O)NCC2CCN(C(=O)c3c(-c4nocc4)ocn3)CC2)cn1,385.16188,[M+H]+,60.0,test,Cn1cc(C(=O)NCC2CCN(C(=O)c3ncoc3-c3ccon3)CC2)cn1 +530256,Cn1cc(C(=O)NCC2CCN(C(=O)c3c(-c4nocc4)ocn3)CC2)cn1,385.16188,[M+H]+,30.0,test,Cn1cc(C(=O)NCC2CCN(C(=O)c3ncoc3-c3ccon3)CC2)cn1 +530257,Cn1cc(C(=O)NCC2CCN(C(=O)c3c(-c4nocc4)ocn3)CC2)cn1,385.16188,[M+H]+,20.0,test,Cn1cc(C(=O)NCC2CCN(C(=O)c3ncoc3-c3ccon3)CC2)cn1 +530258,Cn1cc(C(=O)NCC2CCN(C(=O)c3c(-c4nocc4)ocn3)CC2)cn1,385.16188,[M+H]+,60.0,test,Cn1cc(C(=O)NCC2CCN(C(=O)c3ncoc3-c3ccon3)CC2)cn1 +530259,Cn1cc(C(=O)NCC2CCN(C(=O)c3c(-c4nocc4)ocn3)CC2)cn1,385.16188,[M+H]+,30.0,test,Cn1cc(C(=O)NCC2CCN(C(=O)c3ncoc3-c3ccon3)CC2)cn1 +530260,Cn1cc(C(=O)NCC2CCN(C(=O)c3c(-c4nocc4)ocn3)CC2)cn1,385.16188,[M+H]+,20.0,test,Cn1cc(C(=O)NCC2CCN(C(=O)c3ncoc3-c3ccon3)CC2)cn1 +530261,COC(=O)c1ccc(OC)c(-c2c(OC)cc(OC)cc2OC)c1,333.13326,[M+H]+,20.0,test,COC(=O)c1ccc(OC)c(-c2c(OC)cc(OC)cc2OC)c1 +530262,COC(=O)c1ccc(OC)c(-c2c(OC)cc(OC)cc2OC)c1,333.13326,[M+H]+,20.0,test,COC(=O)c1ccc(OC)c(-c2c(OC)cc(OC)cc2OC)c1 +530263,COC(=O)c1ccc(OC)c(-c2c(OC)cc(OC)cc2OC)c1,333.13326,[M+H]+,60.0,test,COC(=O)c1ccc(OC)c(-c2c(OC)cc(OC)cc2OC)c1 +530264,COC(=O)c1ccc(OC)c(-c2c(OC)cc(OC)cc2OC)c1,333.13326,[M+H]+,30.0,test,COC(=O)c1ccc(OC)c(-c2c(OC)cc(OC)cc2OC)c1 +530265,COC(=O)c1ccc(OC)c(-c2c(OC)cc(OC)cc2OC)c1,333.13326,[M+H]+,20.0,test,COC(=O)c1ccc(OC)c(-c2c(OC)cc(OC)cc2OC)c1 +530266,COC(=O)c1ccc(OC)c(-c2c(OC)cc(OC)cc2OC)c1,333.13326,[M+H]+,30.0,test,COC(=O)c1ccc(OC)c(-c2c(OC)cc(OC)cc2OC)c1 +530267,COC(=O)c1ccc(OC)c(-c2c(OC)cc(OC)cc2OC)c1,333.13326,[M+H]+,60.0,test,COC(=O)c1ccc(OC)c(-c2c(OC)cc(OC)cc2OC)c1 +530268,COC(=O)c1ccc(OC)c(-c2c(OC)cc(OC)cc2OC)c1,333.13326,[M+H]+,20.0,test,COC(=O)c1ccc(OC)c(-c2c(OC)cc(OC)cc2OC)c1 +530269,CCOc1ccccc1C(=O)N1CCC(n2nc(C(F)(F)F)n(C)c2=O)CC1,399.16385,[M+H]+,20.0,test,CCOc1ccccc1C(=O)N1CCC(n2nc(C(F)(F)F)n(C)c2=O)CC1 +530270,CCOc1ccccc1C(=O)N1CCC(n2nc(C(F)(F)F)n(C)c2=O)CC1,399.16385,[M+H]+,20.0,test,CCOc1ccccc1C(=O)N1CCC(n2nc(C(F)(F)F)n(C)c2=O)CC1 +530271,CCOc1ccccc1C(=O)N1CCC(n2nc(C(F)(F)F)n(C)c2=O)CC1,399.16385,[M+H]+,60.0,test,CCOc1ccccc1C(=O)N1CCC(n2nc(C(F)(F)F)n(C)c2=O)CC1 +530272,CCOc1ccccc1C(=O)N1CCC(n2nc(C(F)(F)F)n(C)c2=O)CC1,399.16385,[M+H]+,30.0,test,CCOc1ccccc1C(=O)N1CCC(n2nc(C(F)(F)F)n(C)c2=O)CC1 +530273,CCOc1ccccc1C(=O)N1CCC(n2nc(C(F)(F)F)n(C)c2=O)CC1,399.16385,[M+H]+,20.0,test,CCOc1ccccc1C(=O)N1CCC(n2nc(C(F)(F)F)n(C)c2=O)CC1 +530274,CCOc1ccccc1C(=O)N1CCC(n2nc(C(F)(F)F)n(C)c2=O)CC1,399.16385,[M+H]+,60.0,test,CCOc1ccccc1C(=O)N1CCC(n2nc(C(F)(F)F)n(C)c2=O)CC1 +530275,CCOc1ccccc1C(=O)N1CCC(n2nc(C(F)(F)F)n(C)c2=O)CC1,399.16385,[M+H]+,30.0,test,CCOc1ccccc1C(=O)N1CCC(n2nc(C(F)(F)F)n(C)c2=O)CC1 +530276,CCOc1ccccc1C(=O)N1CCC(n2nc(C(F)(F)F)n(C)c2=O)CC1,399.16385,[M+H]+,20.0,test,CCOc1ccccc1C(=O)N1CCC(n2nc(C(F)(F)F)n(C)c2=O)CC1 +530277,Fc1ccc2ncnc(N3CC(N4CC5CCCC5C4)C3)c2c1,313.1823,[M+H]+,20.0,test,Fc1ccc2ncnc(N3CC(N4CC5CCCC5C4)C3)c2c1 +530278,Fc1ccc2ncnc(N3CC(N4CC5CCCC5C4)C3)c2c1,313.1823,[M+H]+,20.0,test,Fc1ccc2ncnc(N3CC(N4CC5CCCC5C4)C3)c2c1 +530279,Fc1ccc2ncnc(N3CC(N4CC5CCCC5C4)C3)c2c1,313.1823,[M+H]+,60.0,test,Fc1ccc2ncnc(N3CC(N4CC5CCCC5C4)C3)c2c1 +530280,Fc1ccc2ncnc(N3CC(N4CC5CCCC5C4)C3)c2c1,313.1823,[M+H]+,30.0,test,Fc1ccc2ncnc(N3CC(N4CC5CCCC5C4)C3)c2c1 +530281,Fc1ccc2ncnc(N3CC(N4CC5CCCC5C4)C3)c2c1,313.1823,[M+H]+,20.0,test,Fc1ccc2ncnc(N3CC(N4CC5CCCC5C4)C3)c2c1 +530282,Cc1c(F)c(C(=O)N2CCCC(c3n[nH]c(C4CC4)n3)C2)ccc1,327.16266,[M-H]-,20.0,test,Cc1cccc(C(=O)N2CCCC(c3n[nH]c(C4CC4)n3)C2)c1F +530283,Cc1c(F)c(C(=O)N2CCCC(c3n[nH]c(C4CC4)n3)C2)ccc1,327.16266,[M-H]-,20.0,test,Cc1cccc(C(=O)N2CCCC(c3n[nH]c(C4CC4)n3)C2)c1F +530284,Cc1c(F)c(C(=O)N2CCCC(c3n[nH]c(C4CC4)n3)C2)ccc1,327.16266,[M-H]-,60.0,test,Cc1cccc(C(=O)N2CCCC(c3n[nH]c(C4CC4)n3)C2)c1F +530285,Cc1c(F)c(C(=O)N2CCCC(c3n[nH]c(C4CC4)n3)C2)ccc1,327.16266,[M-H]-,20.0,test,Cc1cccc(C(=O)N2CCCC(c3n[nH]c(C4CC4)n3)C2)c1F +530286,Cc1c(F)c(C(=O)N2CCCC(c3n[nH]c(C4CC4)n3)C2)ccc1,327.16266,[M-H]-,45.0,test,Cc1cccc(C(=O)N2CCCC(c3n[nH]c(C4CC4)n3)C2)c1F +530287,CCc1ncc(NC(=O)N2CCC(Cc3ccc(F)cc3)C2)cn1,327.16266,[M-H]-,20.0,test,CCc1ncc(NC(=O)N2CCC(Cc3ccc(F)cc3)C2)cn1 +530288,CCc1ncc(NC(=O)N2CCC(Cc3ccc(F)cc3)C2)cn1,327.16266,[M-H]-,20.0,test,CCc1ncc(NC(=O)N2CCC(Cc3ccc(F)cc3)C2)cn1 +530289,CCc1ncc(NC(=O)N2CCC(Cc3ccc(F)cc3)C2)cn1,327.16266,[M-H]-,60.0,test,CCc1ncc(NC(=O)N2CCC(Cc3ccc(F)cc3)C2)cn1 +530290,CCc1ncc(NC(=O)N2CCC(Cc3ccc(F)cc3)C2)cn1,327.16266,[M-H]-,20.0,test,CCc1ncc(NC(=O)N2CCC(Cc3ccc(F)cc3)C2)cn1 +530291,CCc1ncc(NC(=O)N2CCC(Cc3ccc(F)cc3)C2)cn1,327.16266,[M-H]-,45.0,test,CCc1ncc(NC(=O)N2CCC(Cc3ccc(F)cc3)C2)cn1 +530292,CCc1ncc(NC(=O)N2CCC(Cc3ccc(F)cc3)C2)cn1,327.16266,[M-H]-,60.0,test,CCc1ncc(NC(=O)N2CCC(Cc3ccc(F)cc3)C2)cn1 +530293,CCc1ncc(NC(=O)N2CCC(Cc3ccc(F)cc3)C2)cn1,327.16266,[M-H]-,20.0,test,CCc1ncc(NC(=O)N2CCC(Cc3ccc(F)cc3)C2)cn1 +530294,CCc1ncc(NC(=O)N2CCC(Cc3ccc(F)cc3)C2)cn1,327.16266,[M-H]-,45.0,test,CCc1ncc(NC(=O)N2CCC(Cc3ccc(F)cc3)C2)cn1 +530295,CCc1ncc(NC(=O)N2CCC(Cc3ccc(F)cc3)C2)cn1,363.13934,[M+Cl]-,20.0,test,CCc1ncc(NC(=O)N2CCC(Cc3ccc(F)cc3)C2)cn1 +530296,CCc1ncc(NC(=O)N2CCC(Cc3ccc(F)cc3)C2)cn1,363.13934,[M+Cl]-,15.0,test,CCc1ncc(NC(=O)N2CCC(Cc3ccc(F)cc3)C2)cn1 +530297,CCc1ncc(NC(=O)N2CCC(Cc3ccc(F)cc3)C2)cn1,363.13934,[M+Cl]-,20.0,test,CCc1ncc(NC(=O)N2CCC(Cc3ccc(F)cc3)C2)cn1 +530298,CCc1ncc(NC(=O)N2CCC(Cc3ccc(F)cc3)C2)cn1,373.16814,[M+FA]-,20.0,test,CCc1ncc(NC(=O)N2CCC(Cc3ccc(F)cc3)C2)cn1 +530299,CCc1ncc(NC(=O)N2CCC(Cc3ccc(F)cc3)C2)cn1,373.16814,[M+FA]-,20.0,test,CCc1ncc(NC(=O)N2CCC(Cc3ccc(F)cc3)C2)cn1 +530300,CCc1ncc(NC(=O)N2CCC(Cc3ccc(F)cc3)C2)cn1,373.16814,[M+FA]-,60.0,test,CCc1ncc(NC(=O)N2CCC(Cc3ccc(F)cc3)C2)cn1 +530301,CCc1ncc(NC(=O)N2CCC(Cc3ccc(F)cc3)C2)cn1,373.16814,[M+FA]-,15.0,test,CCc1ncc(NC(=O)N2CCC(Cc3ccc(F)cc3)C2)cn1 +530302,CCc1ncc(NC(=O)N2CCC(Cc3ccc(F)cc3)C2)cn1,373.16814,[M+FA]-,20.0,test,CCc1ncc(NC(=O)N2CCC(Cc3ccc(F)cc3)C2)cn1 +530303,Cc1c(F)c(C(=O)N2CCCC(c3n[nH]c(C4CC4)n3)C2)ccc1,329.17722,[M+H]+,20.0,test,Cc1cccc(C(=O)N2CCCC(c3n[nH]c(C4CC4)n3)C2)c1F +530304,Cc1c(F)c(C(=O)N2CCCC(c3n[nH]c(C4CC4)n3)C2)ccc1,329.17722,[M+H]+,20.0,test,Cc1cccc(C(=O)N2CCCC(c3n[nH]c(C4CC4)n3)C2)c1F +530305,Cc1c(F)c(C(=O)N2CCCC(c3n[nH]c(C4CC4)n3)C2)ccc1,329.17722,[M+H]+,60.0,test,Cc1cccc(C(=O)N2CCCC(c3n[nH]c(C4CC4)n3)C2)c1F +530306,Cc1c(F)c(C(=O)N2CCCC(c3n[nH]c(C4CC4)n3)C2)ccc1,329.17722,[M+H]+,20.0,test,Cc1cccc(C(=O)N2CCCC(c3n[nH]c(C4CC4)n3)C2)c1F +530307,Cc1c(F)c(C(=O)N2CCCC(c3n[nH]c(C4CC4)n3)C2)ccc1,329.17722,[M+H]+,45.0,test,Cc1cccc(C(=O)N2CCCC(c3n[nH]c(C4CC4)n3)C2)c1F +530308,Cc1c(F)c(C(=O)N2CCCC(c3n[nH]c(C4CC4)n3)C2)ccc1,329.17722,[M+H]+,60.0,test,Cc1cccc(C(=O)N2CCCC(c3n[nH]c(C4CC4)n3)C2)c1F +530309,Cc1c(F)c(C(=O)N2CCCC(c3n[nH]c(C4CC4)n3)C2)ccc1,329.17722,[M+H]+,20.0,test,Cc1cccc(C(=O)N2CCCC(c3n[nH]c(C4CC4)n3)C2)c1F +530310,Cc1c(F)c(C(=O)N2CCCC(c3n[nH]c(C4CC4)n3)C2)ccc1,329.17722,[M+H]+,45.0,test,Cc1cccc(C(=O)N2CCCC(c3n[nH]c(C4CC4)n3)C2)c1F +530311,CCc1ncc(NC(=O)N2CCC(Cc3ccc(F)cc3)C2)cn1,329.17722,[M+H]+,20.0,test,CCc1ncc(NC(=O)N2CCC(Cc3ccc(F)cc3)C2)cn1 +530312,CCc1ncc(NC(=O)N2CCC(Cc3ccc(F)cc3)C2)cn1,329.17722,[M+H]+,20.0,test,CCc1ncc(NC(=O)N2CCC(Cc3ccc(F)cc3)C2)cn1 +530313,CCc1ncc(NC(=O)N2CCC(Cc3ccc(F)cc3)C2)cn1,329.17722,[M+H]+,60.0,test,CCc1ncc(NC(=O)N2CCC(Cc3ccc(F)cc3)C2)cn1 +530314,CCc1ncc(NC(=O)N2CCC(Cc3ccc(F)cc3)C2)cn1,329.17722,[M+H]+,30.0,test,CCc1ncc(NC(=O)N2CCC(Cc3ccc(F)cc3)C2)cn1 +530315,CCc1ncc(NC(=O)N2CCC(Cc3ccc(F)cc3)C2)cn1,329.17722,[M+H]+,20.0,test,CCc1ncc(NC(=O)N2CCC(Cc3ccc(F)cc3)C2)cn1 +530316,CCc1ncc(NC(=O)N2CCC(Cc3ccc(F)cc3)C2)cn1,329.17722,[M+H]+,60.0,test,CCc1ncc(NC(=O)N2CCC(Cc3ccc(F)cc3)C2)cn1 +530317,CCc1ncc(NC(=O)N2CCC(Cc3ccc(F)cc3)C2)cn1,329.17722,[M+H]+,30.0,test,CCc1ncc(NC(=O)N2CCC(Cc3ccc(F)cc3)C2)cn1 +530318,CCc1ncc(NC(=O)N2CCC(Cc3ccc(F)cc3)C2)cn1,329.17722,[M+H]+,20.0,test,CCc1ncc(NC(=O)N2CCC(Cc3ccc(F)cc3)C2)cn1 +530319,O=C(Nc1cc2ccccc2nn1)N1C2CCC1CC(CCF)C2,329.17722,[M+H]+,20.0,test,O=C(Nc1cc2ccccc2nn1)N1C2CCC1CC(CCF)C2 +530320,O=C(Nc1cc2ccccc2nn1)N1C2CCC1CC(CCF)C2,329.17722,[M+H]+,20.0,test,O=C(Nc1cc2ccccc2nn1)N1C2CCC1CC(CCF)C2 +530321,O=C(Nc1cc2ccccc2nn1)N1C2CCC1CC(CCF)C2,329.17722,[M+H]+,60.0,test,O=C(Nc1cc2ccccc2nn1)N1C2CCC1CC(CCF)C2 +530322,O=C(Nc1cc2ccccc2nn1)N1C2CCC1CC(CCF)C2,329.17722,[M+H]+,30.0,test,O=C(Nc1cc2ccccc2nn1)N1C2CCC1CC(CCF)C2 +530323,O=C(Nc1cc2ccccc2nn1)N1C2CCC1CC(CCF)C2,329.17722,[M+H]+,20.0,test,O=C(Nc1cc2ccccc2nn1)N1C2CCC1CC(CCF)C2 +530324,O=C(Nc1cc2ccccc2nn1)N1C2CCC1CC(CCF)C2,329.17722,[M+H]+,60.0,test,O=C(Nc1cc2ccccc2nn1)N1C2CCC1CC(CCF)C2 +530325,O=C(Nc1cc2ccccc2nn1)N1C2CCC1CC(CCF)C2,329.17722,[M+H]+,30.0,test,O=C(Nc1cc2ccccc2nn1)N1C2CCC1CC(CCF)C2 +530326,O=C(Nc1cc2ccccc2nn1)N1C2CCC1CC(CCF)C2,329.17722,[M+H]+,20.0,test,O=C(Nc1cc2ccccc2nn1)N1C2CCC1CC(CCF)C2 +530327,CCn1nccc1CN1CCC(c2noc3c2ccc(F)c3)CC1,329.17722,[M+H]+,20.0,test,CCn1nccc1CN1CCC(c2noc3cc(F)ccc23)CC1 +530328,CCn1nccc1CN1CCC(c2noc3c2ccc(F)c3)CC1,329.17722,[M+H]+,20.0,test,CCn1nccc1CN1CCC(c2noc3cc(F)ccc23)CC1 +530329,CCn1nccc1CN1CCC(c2noc3c2ccc(F)c3)CC1,329.17722,[M+H]+,60.0,test,CCn1nccc1CN1CCC(c2noc3cc(F)ccc23)CC1 +530330,CCn1nccc1CN1CCC(c2noc3c2ccc(F)c3)CC1,329.17722,[M+H]+,30.0,test,CCn1nccc1CN1CCC(c2noc3cc(F)ccc23)CC1 +530331,CCn1nccc1CN1CCC(c2noc3c2ccc(F)c3)CC1,329.17722,[M+H]+,20.0,test,CCn1nccc1CN1CCC(c2noc3cc(F)ccc23)CC1 +530332,CCn1nccc1CN1CCC(c2noc3c2ccc(F)c3)CC1,329.17722,[M+H]+,60.0,test,CCn1nccc1CN1CCC(c2noc3cc(F)ccc23)CC1 +530333,CCn1nccc1CN1CCC(c2noc3c2ccc(F)c3)CC1,329.17722,[M+H]+,30.0,test,CCn1nccc1CN1CCC(c2noc3cc(F)ccc23)CC1 +530334,CCn1nccc1CN1CCC(c2noc3c2ccc(F)c3)CC1,329.17722,[M+H]+,20.0,test,CCn1nccc1CN1CCC(c2noc3cc(F)ccc23)CC1 +530335,O=C(NCc1ccc(F)cc1)N1C2CCC1CC(n1cccn1)C2,373.16814,[M+FA]-,20.0,test,O=C(NCc1ccc(F)cc1)N1C2CCC1CC(n1cccn1)C2 +530336,O=C(NCc1ccc(F)cc1)N1C2CCC1CC(n1cccn1)C2,373.16814,[M+FA]-,20.0,test,O=C(NCc1ccc(F)cc1)N1C2CCC1CC(n1cccn1)C2 +530337,O=C(NCc1ccc(F)cc1)N1C2CCC1CC(n1cccn1)C2,373.16814,[M+FA]-,60.0,test,O=C(NCc1ccc(F)cc1)N1C2CCC1CC(n1cccn1)C2 +530338,O=C(NCc1ccc(F)cc1)N1C2CCC1CC(n1cccn1)C2,373.16814,[M+FA]-,15.0,test,O=C(NCc1ccc(F)cc1)N1C2CCC1CC(n1cccn1)C2 +530339,O=C(NCc1ccc(F)cc1)N1C2CCC1CC(n1cccn1)C2,373.16814,[M+FA]-,20.0,test,O=C(NCc1ccc(F)cc1)N1C2CCC1CC(n1cccn1)C2 +530340,O=C(NCc1ccc(F)cc1)N1C2CCC1CC(n1cccn1)C2,373.16814,[M+FA]-,15.0,test,O=C(NCc1ccc(F)cc1)N1C2CCC1CC(n1cccn1)C2 +530341,O=C(NCc1ccc(F)cc1)N1C2CCC1CC(n1cccn1)C2,373.16814,[M+FA]-,20.0,test,O=C(NCc1ccc(F)cc1)N1C2CCC1CC(n1cccn1)C2 +530342,O=C(NCc1ccc(F)cc1)N1C2CCC1CC(n1cccn1)C2,373.16814,[M+FA]-,60.0,test,O=C(NCc1ccc(F)cc1)N1C2CCC1CC(n1cccn1)C2 +530343,Cc1cc(N2CCCC2)nc(CNC(=O)Cc2ccc(F)cc2)n1,329.17722,[M+H]+,20.0,test,Cc1cc(N2CCCC2)nc(CNC(=O)Cc2ccc(F)cc2)n1 +530344,Cc1cc(N2CCCC2)nc(CNC(=O)Cc2ccc(F)cc2)n1,329.17722,[M+H]+,20.0,test,Cc1cc(N2CCCC2)nc(CNC(=O)Cc2ccc(F)cc2)n1 +530345,Cc1cc(N2CCCC2)nc(CNC(=O)Cc2ccc(F)cc2)n1,329.17722,[M+H]+,45.0,test,Cc1cc(N2CCCC2)nc(CNC(=O)Cc2ccc(F)cc2)n1 +530346,Cc1cc(N2CCCC2)nc(CNC(=O)Cc2ccc(F)cc2)n1,329.17722,[M+H]+,60.0,test,Cc1cc(N2CCCC2)nc(CNC(=O)Cc2ccc(F)cc2)n1 +530347,Cc1cc(N2CCCC2)nc(CNC(=O)Cc2ccc(F)cc2)n1,329.17722,[M+H]+,20.0,test,Cc1cc(N2CCCC2)nc(CNC(=O)Cc2ccc(F)cc2)n1 +530348,Cc1cc(N2CCCC2)nc(CNC(=O)Cc2ccc(F)cc2)n1,329.17722,[M+H]+,60.0,test,Cc1cc(N2CCCC2)nc(CNC(=O)Cc2ccc(F)cc2)n1 +530349,Cc1cc(N2CCCC2)nc(CNC(=O)Cc2ccc(F)cc2)n1,329.17722,[M+H]+,45.0,test,Cc1cc(N2CCCC2)nc(CNC(=O)Cc2ccc(F)cc2)n1 +530350,Cc1cc(N2CCCC2)nc(CNC(=O)Cc2ccc(F)cc2)n1,329.17722,[M+H]+,20.0,test,Cc1cc(N2CCCC2)nc(CNC(=O)Cc2ccc(F)cc2)n1 +530351,O=C(c1ccccc1F)N1CCCCC1c1nncn1CC1CC1,329.17722,[M+H]+,20.0,test,O=C(c1ccccc1F)N1CCCCC1c1nncn1CC1CC1 +530352,O=C(c1ccccc1F)N1CCCCC1c1nncn1CC1CC1,329.17722,[M+H]+,20.0,test,O=C(c1ccccc1F)N1CCCCC1c1nncn1CC1CC1 +530353,O=C(c1ccccc1F)N1CCCCC1c1nncn1CC1CC1,329.17722,[M+H]+,60.0,test,O=C(c1ccccc1F)N1CCCCC1c1nncn1CC1CC1 +530354,O=C(c1ccccc1F)N1CCCCC1c1nncn1CC1CC1,329.17722,[M+H]+,30.0,test,O=C(c1ccccc1F)N1CCCCC1c1nncn1CC1CC1 +530355,O=C(c1ccccc1F)N1CCCCC1c1nncn1CC1CC1,329.17722,[M+H]+,20.0,test,O=C(c1ccccc1F)N1CCCCC1c1nncn1CC1CC1 +530356,O=C(c1ccccc1F)N1CCCCC1c1nncn1CC1CC1,329.17722,[M+H]+,30.0,test,O=C(c1ccccc1F)N1CCCCC1c1nncn1CC1CC1 +530357,O=C(c1ccccc1F)N1CCCCC1c1nncn1CC1CC1,329.17722,[M+H]+,60.0,test,O=C(c1ccccc1F)N1CCCCC1c1nncn1CC1CC1 +530358,O=C(c1ccccc1F)N1CCCCC1c1nncn1CC1CC1,329.17722,[M+H]+,20.0,test,O=C(c1ccccc1F)N1CCCCC1c1nncn1CC1CC1 +530359,O=C(NCc1ccc(F)cc1)N1C2CCC1CC(n1cccn1)C2,329.17722,[M+H]+,20.0,test,O=C(NCc1ccc(F)cc1)N1C2CCC1CC(n1cccn1)C2 +530360,O=C(NCc1ccc(F)cc1)N1C2CCC1CC(n1cccn1)C2,329.17722,[M+H]+,20.0,test,O=C(NCc1ccc(F)cc1)N1C2CCC1CC(n1cccn1)C2 +530361,O=C(NCc1ccc(F)cc1)N1C2CCC1CC(n1cccn1)C2,329.17722,[M+H]+,60.0,test,O=C(NCc1ccc(F)cc1)N1C2CCC1CC(n1cccn1)C2 +530362,O=C(NCc1ccc(F)cc1)N1C2CCC1CC(n1cccn1)C2,329.17722,[M+H]+,30.0,test,O=C(NCc1ccc(F)cc1)N1C2CCC1CC(n1cccn1)C2 +530363,O=C(NCc1ccc(F)cc1)N1C2CCC1CC(n1cccn1)C2,329.17722,[M+H]+,20.0,test,O=C(NCc1ccc(F)cc1)N1C2CCC1CC(n1cccn1)C2 +530364,O=C(NCc1ccc(F)cc1)N1C2CCC1CC(n1cccn1)C2,329.17722,[M+H]+,30.0,test,O=C(NCc1ccc(F)cc1)N1C2CCC1CC(n1cccn1)C2 +530365,O=C(NCc1ccc(F)cc1)N1C2CCC1CC(n1cccn1)C2,329.17722,[M+H]+,60.0,test,O=C(NCc1ccc(F)cc1)N1C2CCC1CC(n1cccn1)C2 +530366,O=C(NCc1ccc(F)cc1)N1C2CCC1CC(n1cccn1)C2,329.17722,[M+H]+,20.0,test,O=C(NCc1ccc(F)cc1)N1C2CCC1CC(n1cccn1)C2 +530367,O=C(NCc1ccc(F)cc1)c1nnc(CN2CCOC3(CCC3)C2)s1,377.1442,[M+H]+,20.0,test,O=C(NCc1ccc(F)cc1)c1nnc(CN2CCOC3(CCC3)C2)s1 +530368,O=C(NCc1ccc(F)cc1)c1nnc(CN2CCOC3(CCC3)C2)s1,377.1442,[M+H]+,20.0,test,O=C(NCc1ccc(F)cc1)c1nnc(CN2CCOC3(CCC3)C2)s1 +530369,O=C(NCc1ccc(F)cc1)c1nnc(CN2CCOC3(CCC3)C2)s1,377.1442,[M+H]+,60.0,test,O=C(NCc1ccc(F)cc1)c1nnc(CN2CCOC3(CCC3)C2)s1 +530370,O=C(NCc1ccc(F)cc1)c1nnc(CN2CCOC3(CCC3)C2)s1,377.1442,[M+H]+,30.0,test,O=C(NCc1ccc(F)cc1)c1nnc(CN2CCOC3(CCC3)C2)s1 +530371,O=C(NCc1ccc(F)cc1)c1nnc(CN2CCOC3(CCC3)C2)s1,377.1442,[M+H]+,20.0,test,O=C(NCc1ccc(F)cc1)c1nnc(CN2CCOC3(CCC3)C2)s1 +530372,O=C(NCc1ccc(F)cc1)c1nnc(CN2CCOC3(CCC3)C2)s1,377.1442,[M+H]+,60.0,test,O=C(NCc1ccc(F)cc1)c1nnc(CN2CCOC3(CCC3)C2)s1 +530373,O=C(NCc1ccc(F)cc1)c1nnc(CN2CCOC3(CCC3)C2)s1,377.1442,[M+H]+,30.0,test,O=C(NCc1ccc(F)cc1)c1nnc(CN2CCOC3(CCC3)C2)s1 +530374,O=C(NCc1ccc(F)cc1)c1nnc(CN2CCOC3(CCC3)C2)s1,377.1442,[M+H]+,20.0,test,O=C(NCc1ccc(F)cc1)c1nnc(CN2CCOC3(CCC3)C2)s1 +530375,CCn1nc(C)c(CN2CCc3c(nc[nH]3)C2c2ccc(F)cc2)n1,339.1739,[M-H]-,20.0,test,CCn1nc(C)c(CN2CCc3[nH]cnc3C2c2ccc(F)cc2)n1 +530376,CCn1nc(C)c(CN2CCc3c(nc[nH]3)C2c2ccc(F)cc2)n1,339.1739,[M-H]-,20.0,test,CCn1nc(C)c(CN2CCc3[nH]cnc3C2c2ccc(F)cc2)n1 +530377,CCn1nc(C)c(CN2CCc3c(nc[nH]3)C2c2ccc(F)cc2)n1,339.1739,[M-H]-,60.0,test,CCn1nc(C)c(CN2CCc3[nH]cnc3C2c2ccc(F)cc2)n1 +530378,CCn1nc(C)c(CN2CCc3c(nc[nH]3)C2c2ccc(F)cc2)n1,339.1739,[M-H]-,30.0,test,CCn1nc(C)c(CN2CCc3[nH]cnc3C2c2ccc(F)cc2)n1 +530379,CCn1nc(C)c(CN2CCc3c(nc[nH]3)C2c2ccc(F)cc2)n1,339.1739,[M-H]-,20.0,test,CCn1nc(C)c(CN2CCc3[nH]cnc3C2c2ccc(F)cc2)n1 +530380,CCn1nc(C)c(CN2CCc3c(nc[nH]3)C2c2ccc(F)cc2)n1,341.18845,[M+H]+,20.0,test,CCn1nc(C)c(CN2CCc3[nH]cnc3C2c2ccc(F)cc2)n1 +530381,CCn1nc(C)c(CN2CCc3c(nc[nH]3)C2c2ccc(F)cc2)n1,341.18845,[M+H]+,20.0,test,CCn1nc(C)c(CN2CCc3[nH]cnc3C2c2ccc(F)cc2)n1 +530382,CCn1nc(C)c(CN2CCc3c(nc[nH]3)C2c2ccc(F)cc2)n1,341.18845,[M+H]+,60.0,test,CCn1nc(C)c(CN2CCc3[nH]cnc3C2c2ccc(F)cc2)n1 +530383,CCn1nc(C)c(CN2CCc3c(nc[nH]3)C2c2ccc(F)cc2)n1,341.18845,[M+H]+,30.0,test,CCn1nc(C)c(CN2CCc3[nH]cnc3C2c2ccc(F)cc2)n1 +530384,CCn1nc(C)c(CN2CCc3c(nc[nH]3)C2c2ccc(F)cc2)n1,341.18845,[M+H]+,20.0,test,CCn1nc(C)c(CN2CCc3[nH]cnc3C2c2ccc(F)cc2)n1 +530385,CCn1nc(C)c(CN2CCc3c(nc[nH]3)C2c2ccc(F)cc2)n1,341.18845,[M+H]+,60.0,test,CCn1nc(C)c(CN2CCc3[nH]cnc3C2c2ccc(F)cc2)n1 +530386,CCn1nc(C)c(CN2CCc3c(nc[nH]3)C2c2ccc(F)cc2)n1,341.18845,[M+H]+,30.0,test,CCn1nc(C)c(CN2CCc3[nH]cnc3C2c2ccc(F)cc2)n1 +530387,CCn1nc(C)c(CN2CCc3c(nc[nH]3)C2c2ccc(F)cc2)n1,341.18845,[M+H]+,20.0,test,CCn1nc(C)c(CN2CCc3[nH]cnc3C2c2ccc(F)cc2)n1 +530388,CCc1c(F)c(N2CCCN(c3nc4c(scc4)c(=O)n3C)CC2)ncn1,389.15544,[M+H]+,20.0,test,CCc1ncnc(N2CCCN(c3nc4ccsc4c(=O)n3C)CC2)c1F +530389,CCc1c(F)c(N2CCCN(c3nc4c(scc4)c(=O)n3C)CC2)ncn1,389.15544,[M+H]+,20.0,test,CCc1ncnc(N2CCCN(c3nc4ccsc4c(=O)n3C)CC2)c1F +530390,CCc1c(F)c(N2CCCN(c3nc4c(scc4)c(=O)n3C)CC2)ncn1,389.15544,[M+H]+,60.0,test,CCc1ncnc(N2CCCN(c3nc4ccsc4c(=O)n3C)CC2)c1F +530391,CCc1c(F)c(N2CCCN(c3nc4c(scc4)c(=O)n3C)CC2)ncn1,389.15544,[M+H]+,20.0,test,CCc1ncnc(N2CCCN(c3nc4ccsc4c(=O)n3C)CC2)c1F +530392,CCc1c(F)c(N2CCCN(c3nc4c(scc4)c(=O)n3C)CC2)ncn1,389.15544,[M+H]+,45.0,test,CCc1ncnc(N2CCCN(c3nc4ccsc4c(=O)n3C)CC2)c1F +530393,CN(CCCNc1c2NC(=O)COc2ccc1)c1ccccc1,310.1561,[M-H]-,20.0,test,CN(CCCNc1cccc2c1NC(=O)CO2)c1ccccc1 +530394,CN(CCCNc1c2NC(=O)COc2ccc1)c1ccccc1,310.1561,[M-H]-,20.0,test,CN(CCCNc1cccc2c1NC(=O)CO2)c1ccccc1 +530395,CN(CCCNc1c2NC(=O)COc2ccc1)c1ccccc1,310.1561,[M-H]-,60.0,test,CN(CCCNc1cccc2c1NC(=O)CO2)c1ccccc1 +530396,CN(CCCNc1c2NC(=O)COc2ccc1)c1ccccc1,310.1561,[M-H]-,20.0,test,CN(CCCNc1cccc2c1NC(=O)CO2)c1ccccc1 +530397,CN(CCCNc1c2NC(=O)COc2ccc1)c1ccccc1,310.1561,[M-H]-,45.0,test,CN(CCCNc1cccc2c1NC(=O)CO2)c1ccccc1 +530398,CN(CCCNc1c2NC(=O)COc2ccc1)c1ccccc1,310.1561,[M-H]-,60.0,test,CN(CCCNc1cccc2c1NC(=O)CO2)c1ccccc1 +530399,CN(CCCNc1c2NC(=O)COc2ccc1)c1ccccc1,310.1561,[M-H]-,20.0,test,CN(CCCNc1cccc2c1NC(=O)CO2)c1ccccc1 +530400,CN(CCCNc1c2NC(=O)COc2ccc1)c1ccccc1,310.1561,[M-H]-,45.0,test,CN(CCCNc1cccc2c1NC(=O)CO2)c1ccccc1 +530401,CN(CCCNc1c2NC(=O)COc2ccc1)c1ccccc1,310.1561,[M-H]-,20.0,test,CN(CCCNc1cccc2c1NC(=O)CO2)c1ccccc1 +530402,CN(CCCNc1c2NC(=O)COc2ccc1)c1ccccc1,310.1561,[M-H]-,20.0,test,CN(CCCNc1cccc2c1NC(=O)CO2)c1ccccc1 +530403,CN(CCCNc1c2NC(=O)COc2ccc1)c1ccccc1,310.1561,[M-H]-,60.0,test,CN(CCCNc1cccc2c1NC(=O)CO2)c1ccccc1 +530404,CN(CCCNc1c2NC(=O)COc2ccc1)c1ccccc1,310.1561,[M-H]-,20.0,test,CN(CCCNc1cccc2c1NC(=O)CO2)c1ccccc1 +530405,CN(CCCNc1c2NC(=O)COc2ccc1)c1ccccc1,310.1561,[M-H]-,45.0,test,CN(CCCNc1cccc2c1NC(=O)CO2)c1ccccc1 +530406,CN(CCCNc1c2NC(=O)COc2ccc1)c1ccccc1,310.1561,[M-H]-,60.0,test,CN(CCCNc1cccc2c1NC(=O)CO2)c1ccccc1 +530407,CN(CCCNc1c2NC(=O)COc2ccc1)c1ccccc1,310.1561,[M-H]-,20.0,test,CN(CCCNc1cccc2c1NC(=O)CO2)c1ccccc1 +530408,CN(CCCNc1c2NC(=O)COc2ccc1)c1ccccc1,310.1561,[M-H]-,45.0,test,CN(CCCNc1cccc2c1NC(=O)CO2)c1ccccc1 +530409,COc1ccc(CCC(=O)N2CCNc3c2cc(C)cn3)cc1,312.17065,[M+H]+,20.0,test,COc1ccc(CCC(=O)N2CCNc3ncc(C)cc32)cc1 +530410,COc1ccc(CCC(=O)N2CCNc3c2cc(C)cn3)cc1,312.17065,[M+H]+,20.0,test,COc1ccc(CCC(=O)N2CCNc3ncc(C)cc32)cc1 +530411,COc1ccc(CCC(=O)N2CCNc3c2cc(C)cn3)cc1,312.17065,[M+H]+,60.0,test,COc1ccc(CCC(=O)N2CCNc3ncc(C)cc32)cc1 +530412,COc1ccc(CCC(=O)N2CCNc3c2cc(C)cn3)cc1,312.17065,[M+H]+,20.0,test,COc1ccc(CCC(=O)N2CCNc3ncc(C)cc32)cc1 +530413,COc1ccc(CCC(=O)N2CCNc3c2cc(C)cn3)cc1,312.17065,[M+H]+,45.0,test,COc1ccc(CCC(=O)N2CCNc3ncc(C)cc32)cc1 +530414,COC1CCCN(C(=O)Nc2c(-c3ccccc3)cncc2)C1,312.17065,[M+H]+,20.0,test,COC1CCCN(C(=O)Nc2ccncc2-c2ccccc2)C1 +530415,COC1CCCN(C(=O)Nc2c(-c3ccccc3)cncc2)C1,312.17065,[M+H]+,20.0,test,COC1CCCN(C(=O)Nc2ccncc2-c2ccccc2)C1 +530416,COC1CCCN(C(=O)Nc2c(-c3ccccc3)cncc2)C1,312.17065,[M+H]+,60.0,test,COC1CCCN(C(=O)Nc2ccncc2-c2ccccc2)C1 +530417,COC1CCCN(C(=O)Nc2c(-c3ccccc3)cncc2)C1,312.17065,[M+H]+,30.0,test,COC1CCCN(C(=O)Nc2ccncc2-c2ccccc2)C1 +530418,COC1CCCN(C(=O)Nc2c(-c3ccccc3)cncc2)C1,312.17065,[M+H]+,20.0,test,COC1CCCN(C(=O)Nc2ccncc2-c2ccccc2)C1 +530419,COC1CCCN(C(=O)Nc2c(-c3ccccc3)cncc2)C1,312.17065,[M+H]+,60.0,test,COC1CCCN(C(=O)Nc2ccncc2-c2ccccc2)C1 +530420,COC1CCCN(C(=O)Nc2c(-c3ccccc3)cncc2)C1,312.17065,[M+H]+,30.0,test,COC1CCCN(C(=O)Nc2ccncc2-c2ccccc2)C1 +530421,COC1CCCN(C(=O)Nc2c(-c3ccccc3)cncc2)C1,312.17065,[M+H]+,20.0,test,COC1CCCN(C(=O)Nc2ccncc2-c2ccccc2)C1 +530422,CN(CCCNc1c2NC(=O)COc2ccc1)c1ccccc1,294.16009,[M+H-H2O]+,20.0,test,CN(CCCNc1cccc2c1NC(=O)CO2)c1ccccc1 +530423,CN(CCCNc1c2NC(=O)COc2ccc1)c1ccccc1,294.16009,[M+H-H2O]+,20.0,test,CN(CCCNc1cccc2c1NC(=O)CO2)c1ccccc1 +530424,CN(CCCNc1c2NC(=O)COc2ccc1)c1ccccc1,294.16009,[M+H-H2O]+,60.0,test,CN(CCCNc1cccc2c1NC(=O)CO2)c1ccccc1 +530425,CN(CCCNc1c2NC(=O)COc2ccc1)c1ccccc1,294.16009,[M+H-H2O]+,20.0,test,CN(CCCNc1cccc2c1NC(=O)CO2)c1ccccc1 +530426,CN(CCCNc1c2NC(=O)COc2ccc1)c1ccccc1,294.16009,[M+H-H2O]+,60.0,test,CN(CCCNc1cccc2c1NC(=O)CO2)c1ccccc1 +530427,CN(CCCNc1c2NC(=O)COc2ccc1)c1ccccc1,294.16009,[M+H-H2O]+,20.0,test,CN(CCCNc1cccc2c1NC(=O)CO2)c1ccccc1 +530428,CN(CCCNc1c2NC(=O)COc2ccc1)c1ccccc1,312.17065,[M+H]+,20.0,test,CN(CCCNc1cccc2c1NC(=O)CO2)c1ccccc1 +530429,CN(CCCNc1c2NC(=O)COc2ccc1)c1ccccc1,312.17065,[M+H]+,20.0,test,CN(CCCNc1cccc2c1NC(=O)CO2)c1ccccc1 +530430,CN(CCCNc1c2NC(=O)COc2ccc1)c1ccccc1,312.17065,[M+H]+,60.0,test,CN(CCCNc1cccc2c1NC(=O)CO2)c1ccccc1 +530431,CN(CCCNc1c2NC(=O)COc2ccc1)c1ccccc1,312.17065,[M+H]+,30.0,test,CN(CCCNc1cccc2c1NC(=O)CO2)c1ccccc1 +530432,CN(CCCNc1c2NC(=O)COc2ccc1)c1ccccc1,312.17065,[M+H]+,20.0,test,CN(CCCNc1cccc2c1NC(=O)CO2)c1ccccc1 +530433,CN(CCCNc1c2NC(=O)COc2ccc1)c1ccccc1,312.17065,[M+H]+,60.0,test,CN(CCCNc1cccc2c1NC(=O)CO2)c1ccccc1 +530434,CN(CCCNc1c2NC(=O)COc2ccc1)c1ccccc1,312.17065,[M+H]+,30.0,test,CN(CCCNc1cccc2c1NC(=O)CO2)c1ccccc1 +530435,CN(CCCNc1c2NC(=O)COc2ccc1)c1ccccc1,312.17065,[M+H]+,20.0,test,CN(CCCNc1cccc2c1NC(=O)CO2)c1ccccc1 +530436,Cc1cc(C)nc(NC(=O)c2ccc(C(=O)NC(C)C)cc2)c1,312.17065,[M+H]+,20.0,test,Cc1cc(C)nc(NC(=O)c2ccc(C(=O)NC(C)C)cc2)c1 +530437,Cc1cc(C)nc(NC(=O)c2ccc(C(=O)NC(C)C)cc2)c1,312.17065,[M+H]+,20.0,test,Cc1cc(C)nc(NC(=O)c2ccc(C(=O)NC(C)C)cc2)c1 +530438,Cc1cc(C)nc(NC(=O)c2ccc(C(=O)NC(C)C)cc2)c1,312.17065,[M+H]+,60.0,test,Cc1cc(C)nc(NC(=O)c2ccc(C(=O)NC(C)C)cc2)c1 +530439,Cc1cc(C)nc(NC(=O)c2ccc(C(=O)NC(C)C)cc2)c1,312.17065,[M+H]+,15.0,test,Cc1cc(C)nc(NC(=O)c2ccc(C(=O)NC(C)C)cc2)c1 +530440,Cc1cc(C)nc(NC(=O)c2ccc(C(=O)NC(C)C)cc2)c1,312.17065,[M+H]+,20.0,test,Cc1cc(C)nc(NC(=O)c2ccc(C(=O)NC(C)C)cc2)c1 +530441,Cc1cc(C)nc(NC(=O)c2ccc(C(=O)NC(C)C)cc2)c1,312.17065,[M+H]+,45.0,test,Cc1cc(C)nc(NC(=O)c2ccc(C(=O)NC(C)C)cc2)c1 +530442,Cc1cc(C)nc(NC(=O)c2ccc(C(=O)NC(C)C)cc2)c1,312.17065,[M+H]+,60.0,test,Cc1cc(C)nc(NC(=O)c2ccc(C(=O)NC(C)C)cc2)c1 +530443,Cc1cc(C)nc(NC(=O)c2ccc(C(=O)NC(C)C)cc2)c1,312.17065,[M+H]+,20.0,test,Cc1cc(C)nc(NC(=O)c2ccc(C(=O)NC(C)C)cc2)c1 +530444,CNC(=O)C1(NC(=O)c2nc3ccccc3c(C)c2)CCCC1,312.17065,[M+H]+,20.0,test,CNC(=O)C1(NC(=O)c2cc(C)c3ccccc3n2)CCCC1 +530445,CNC(=O)C1(NC(=O)c2nc3ccccc3c(C)c2)CCCC1,312.17065,[M+H]+,20.0,test,CNC(=O)C1(NC(=O)c2cc(C)c3ccccc3n2)CCCC1 +530446,CNC(=O)C1(NC(=O)c2nc3ccccc3c(C)c2)CCCC1,312.17065,[M+H]+,15.0,test,CNC(=O)C1(NC(=O)c2cc(C)c3ccccc3n2)CCCC1 +530447,CNC(=O)C1(NC(=O)c2nc3ccccc3c(C)c2)CCCC1,312.17065,[M+H]+,60.0,test,CNC(=O)C1(NC(=O)c2cc(C)c3ccccc3n2)CCCC1 +530448,CNC(=O)C1(NC(=O)c2nc3ccccc3c(C)c2)CCCC1,312.17065,[M+H]+,30.0,test,CNC(=O)C1(NC(=O)c2cc(C)c3ccccc3n2)CCCC1 +530449,CNC(=O)C1(NC(=O)c2nc3ccccc3c(C)c2)CCCC1,312.17065,[M+H]+,20.0,test,CNC(=O)C1(NC(=O)c2cc(C)c3ccccc3n2)CCCC1 +530450,CNC(=O)C1(NC(=O)c2nc3ccccc3c(C)c2)CCCC1,312.17065,[M+H]+,60.0,test,CNC(=O)C1(NC(=O)c2cc(C)c3ccccc3n2)CCCC1 +530451,CNC(=O)C1(NC(=O)c2nc3ccccc3c(C)c2)CCCC1,312.17065,[M+H]+,20.0,test,CNC(=O)C1(NC(=O)c2cc(C)c3ccccc3n2)CCCC1 +530452,CCC1(CC)CN(C(=O)c2nn(C)c(=O)cc2)c2ccccc21,312.17065,[M+H]+,30.0,test,CCC1(CC)CN(C(=O)c2ccc(=O)n(C)n2)c2ccccc21 +530453,CCC1(CC)CN(C(=O)c2nn(C)c(=O)cc2)c2ccccc21,312.17065,[M+H]+,30.0,test,CCC1(CC)CN(C(=O)c2ccc(=O)n(C)n2)c2ccccc21 +530454,CCC1(CC)CN(C(=O)c2nn(C)c(=O)cc2)c2ccccc21,312.17065,[M+H]+,20.0,test,CCC1(CC)CN(C(=O)c2ccc(=O)n(C)n2)c2ccccc21 +530455,CCC1(CC)CN(C(=O)c2nn(C)c(=O)cc2)c2ccccc21,312.17065,[M+H]+,60.0,test,CCC1(CC)CN(C(=O)c2ccc(=O)n(C)n2)c2ccccc21 +530456,CCC1(CC)CN(C(=O)c2nn(C)c(=O)cc2)c2ccccc21,312.17065,[M+H]+,30.0,test,CCC1(CC)CN(C(=O)c2ccc(=O)n(C)n2)c2ccccc21 +530457,CCC1(CC)CN(C(=O)c2nn(C)c(=O)cc2)c2ccccc21,312.17065,[M+H]+,20.0,test,CCC1(CC)CN(C(=O)c2ccc(=O)n(C)n2)c2ccccc21 +530458,CCC1(CC)CN(C(=O)c2nn(C)c(=O)cc2)c2ccccc21,312.17065,[M+H]+,60.0,test,CCC1(CC)CN(C(=O)c2ccc(=O)n(C)n2)c2ccccc21 +530459,CCC1(CC)CN(C(=O)c2nn(C)c(=O)cc2)c2ccccc21,312.17065,[M+H]+,30.0,test,CCC1(CC)CN(C(=O)c2ccc(=O)n(C)n2)c2ccccc21 +530460,CCOc1c(C(=O)N2CCC(Cc3ccncc3)C2)nccc1,312.17065,[M+H]+,20.0,test,CCOc1cccnc1C(=O)N1CCC(Cc2ccncc2)C1 +530461,CCOc1c(C(=O)N2CCC(Cc3ccncc3)C2)nccc1,312.17065,[M+H]+,20.0,test,CCOc1cccnc1C(=O)N1CCC(Cc2ccncc2)C1 +530462,CCOc1c(C(=O)N2CCC(Cc3ccncc3)C2)nccc1,312.17065,[M+H]+,60.0,test,CCOc1cccnc1C(=O)N1CCC(Cc2ccncc2)C1 +530463,CCOc1c(C(=O)N2CCC(Cc3ccncc3)C2)nccc1,312.17065,[M+H]+,30.0,test,CCOc1cccnc1C(=O)N1CCC(Cc2ccncc2)C1 +530464,CCOc1c(C(=O)N2CCC(Cc3ccncc3)C2)nccc1,312.17065,[M+H]+,20.0,test,CCOc1cccnc1C(=O)N1CCC(Cc2ccncc2)C1 +530465,CCOc1c(C(=O)N2CCC(Cc3ccncc3)C2)nccc1,312.17065,[M+H]+,45.0,test,CCOc1cccnc1C(=O)N1CCC(Cc2ccncc2)C1 +530466,CCOc1c(C(=O)N2CCC(Cc3ccncc3)C2)nccc1,312.17065,[M+H]+,60.0,test,CCOc1cccnc1C(=O)N1CCC(Cc2ccncc2)C1 +530467,CCOc1c(C(=O)N2CCC(Cc3ccncc3)C2)nccc1,312.17065,[M+H]+,20.0,test,CCOc1cccnc1C(=O)N1CCC(Cc2ccncc2)C1 +530468,CCN(CC1CCCO1)C(=O)c1cnc(-c2ccccc2)nc1,312.17065,[M+H]+,20.0,test,CCN(CC1CCCO1)C(=O)c1cnc(-c2ccccc2)nc1 +530469,CCN(CC1CCCO1)C(=O)c1cnc(-c2ccccc2)nc1,312.17065,[M+H]+,20.0,test,CCN(CC1CCCO1)C(=O)c1cnc(-c2ccccc2)nc1 +530470,CCN(CC1CCCO1)C(=O)c1cnc(-c2ccccc2)nc1,312.17065,[M+H]+,30.0,test,CCN(CC1CCCO1)C(=O)c1cnc(-c2ccccc2)nc1 +530471,CCN(CC1CCCO1)C(=O)c1cnc(-c2ccccc2)nc1,312.17065,[M+H]+,60.0,test,CCN(CC1CCCO1)C(=O)c1cnc(-c2ccccc2)nc1 +530472,CCN(CC1CCCO1)C(=O)c1cnc(-c2ccccc2)nc1,312.17065,[M+H]+,15.0,test,CCN(CC1CCCO1)C(=O)c1cnc(-c2ccccc2)nc1 +530473,CCN(CC1CCCO1)C(=O)c1cnc(-c2ccccc2)nc1,312.17065,[M+H]+,20.0,test,CCN(CC1CCCO1)C(=O)c1cnc(-c2ccccc2)nc1 +530474,CCN(CC1CCCO1)C(=O)c1cnc(-c2ccccc2)nc1,312.17065,[M+H]+,60.0,test,CCN(CC1CCCO1)C(=O)c1cnc(-c2ccccc2)nc1 +530475,CCN(CC1CCCO1)C(=O)c1cnc(-c2ccccc2)nc1,312.17065,[M+H]+,20.0,test,CCN(CC1CCCO1)C(=O)c1cnc(-c2ccccc2)nc1 +530476,CCN(CC)c1ccc(/C=N/NC(=O)c2ccc(O)cc2)cc1,311.16338,[M]+,20.0,test,CCN(CC)c1ccc(/C=N/NC(=O)c2ccc(O)cc2)cc1 +530477,CCN(CC)c1ccc(/C=N/NC(=O)c2ccc(O)cc2)cc1,311.16338,[M]+,20.0,test,CCN(CC)c1ccc(/C=N/NC(=O)c2ccc(O)cc2)cc1 +530478,CCN(CC)c1ccc(/C=N/NC(=O)c2ccc(O)cc2)cc1,311.16338,[M]+,60.0,test,CCN(CC)c1ccc(/C=N/NC(=O)c2ccc(O)cc2)cc1 +530479,CCN(CC)c1ccc(/C=N/NC(=O)c2ccc(O)cc2)cc1,311.16338,[M]+,30.0,test,CCN(CC)c1ccc(/C=N/NC(=O)c2ccc(O)cc2)cc1 +530480,CCN(CC)c1ccc(/C=N/NC(=O)c2ccc(O)cc2)cc1,311.16338,[M]+,20.0,test,CCN(CC)c1ccc(/C=N/NC(=O)c2ccc(O)cc2)cc1 +530481,CCN(CC)c1ccc(/C=N/NC(=O)c2ccc(O)cc2)cc1,312.17065,[M+H]+,20.0,test,CCN(CC)c1ccc(/C=N/NC(=O)c2ccc(O)cc2)cc1 +530482,CCN(CC)c1ccc(/C=N/NC(=O)c2ccc(O)cc2)cc1,312.17065,[M+H]+,20.0,test,CCN(CC)c1ccc(/C=N/NC(=O)c2ccc(O)cc2)cc1 +530483,CCN(CC)c1ccc(/C=N/NC(=O)c2ccc(O)cc2)cc1,312.17065,[M+H]+,60.0,test,CCN(CC)c1ccc(/C=N/NC(=O)c2ccc(O)cc2)cc1 +530484,CCN(CC)c1ccc(/C=N/NC(=O)c2ccc(O)cc2)cc1,312.17065,[M+H]+,30.0,test,CCN(CC)c1ccc(/C=N/NC(=O)c2ccc(O)cc2)cc1 +530485,CCN(CC)c1ccc(/C=N/NC(=O)c2ccc(O)cc2)cc1,312.17065,[M+H]+,20.0,test,CCN(CC)c1ccc(/C=N/NC(=O)c2ccc(O)cc2)cc1 +530486,CC(C)/C=C1\NC(=O)C(C(C)C)n2c1nc1ccccc1c2=O,312.17065,[M+H]+,20.0,test,CC(C)/C=C1\NC(=O)C(C(C)C)n2c1nc1ccccc1c2=O +530487,CC(C)/C=C1\NC(=O)C(C(C)C)n2c1nc1ccccc1c2=O,312.17065,[M+H]+,20.0,test,CC(C)/C=C1\NC(=O)C(C(C)C)n2c1nc1ccccc1c2=O +530488,CC(C)/C=C1\NC(=O)C(C(C)C)n2c1nc1ccccc1c2=O,312.17065,[M+H]+,60.0,test,CC(C)/C=C1\NC(=O)C(C(C)C)n2c1nc1ccccc1c2=O +530489,CC(C)/C=C1\NC(=O)C(C(C)C)n2c1nc1ccccc1c2=O,312.17065,[M+H]+,15.0,test,CC(C)/C=C1\NC(=O)C(C(C)C)n2c1nc1ccccc1c2=O +530490,CC(C)/C=C1\NC(=O)C(C(C)C)n2c1nc1ccccc1c2=O,312.17065,[M+H]+,20.0,test,CC(C)/C=C1\NC(=O)C(C(C)C)n2c1nc1ccccc1c2=O +530491,CC(C)/C=C1\NC(=O)C(C(C)C)n2c1nc1ccccc1c2=O,312.17065,[M+H]+,45.0,test,CC(C)/C=C1\NC(=O)C(C(C)C)n2c1nc1ccccc1c2=O +530492,CC(C)/C=C1\NC(=O)C(C(C)C)n2c1nc1ccccc1c2=O,312.17065,[M+H]+,60.0,test,CC(C)/C=C1\NC(=O)C(C(C)C)n2c1nc1ccccc1c2=O +530493,CC(C)/C=C1\NC(=O)C(C(C)C)n2c1nc1ccccc1c2=O,312.17065,[M+H]+,20.0,test,CC(C)/C=C1\NC(=O)C(C(C)C)n2c1nc1ccccc1c2=O +530494,Cc1ccc(C(=O)NCCCNC(=O)Cc2ccccc2)cn1,310.1561,[M-H]-,20.0,test,Cc1ccc(C(=O)NCCCNC(=O)Cc2ccccc2)cn1 +530495,Cc1ccc(C(=O)NCCCNC(=O)Cc2ccccc2)cn1,310.1561,[M-H]-,20.0,test,Cc1ccc(C(=O)NCCCNC(=O)Cc2ccccc2)cn1 +530496,Cc1ccc(C(=O)NCCCNC(=O)Cc2ccccc2)cn1,310.1561,[M-H]-,60.0,test,Cc1ccc(C(=O)NCCCNC(=O)Cc2ccccc2)cn1 +530497,Cc1ccc(C(=O)NCCCNC(=O)Cc2ccccc2)cn1,310.1561,[M-H]-,30.0,test,Cc1ccc(C(=O)NCCCNC(=O)Cc2ccccc2)cn1 +530498,Cc1ccc(C(=O)NCCCNC(=O)Cc2ccccc2)cn1,310.1561,[M-H]-,20.0,test,Cc1ccc(C(=O)NCCCNC(=O)Cc2ccccc2)cn1 +530499,Cc1ccc(C(=O)NCCCNC(=O)Cc2ccccc2)cn1,310.1561,[M-H]-,20.0,test,Cc1ccc(C(=O)NCCCNC(=O)Cc2ccccc2)cn1 +530500,Cc1ccc(C(=O)NCCCNC(=O)Cc2ccccc2)cn1,310.1561,[M-H]-,30.0,test,Cc1ccc(C(=O)NCCCNC(=O)Cc2ccccc2)cn1 +530501,Cc1ccc(C(=O)NCCCNC(=O)Cc2ccccc2)cn1,310.1561,[M-H]-,60.0,test,Cc1ccc(C(=O)NCCCNC(=O)Cc2ccccc2)cn1 +530502,Cc1ccc(C(=O)NCCCNC(=O)Cc2ccccc2)cn1,346.13278,[M+Cl]-,20.0,test,Cc1ccc(C(=O)NCCCNC(=O)Cc2ccccc2)cn1 +530503,Cc1ccc(C(=O)NCCCNC(=O)Cc2ccccc2)cn1,346.13278,[M+Cl]-,20.0,test,Cc1ccc(C(=O)NCCCNC(=O)Cc2ccccc2)cn1 +530504,Cc1ccc(C(=O)NCCCNC(=O)Cc2ccccc2)cn1,346.13278,[M+Cl]-,60.0,test,Cc1ccc(C(=O)NCCCNC(=O)Cc2ccccc2)cn1 +530505,Cc1ccc(C(=O)NCCCNC(=O)Cc2ccccc2)cn1,346.13278,[M+Cl]-,15.0,test,Cc1ccc(C(=O)NCCCNC(=O)Cc2ccccc2)cn1 +530506,Cc1ccc(C(=O)NCCCNC(=O)Cc2ccccc2)cn1,346.13278,[M+Cl]-,20.0,test,Cc1ccc(C(=O)NCCCNC(=O)Cc2ccccc2)cn1 +530507,Cc1ccc(C(=O)NCCCNC(=O)Cc2ccccc2)cn1,346.13278,[M+Cl]-,15.0,test,Cc1ccc(C(=O)NCCCNC(=O)Cc2ccccc2)cn1 +530508,Cc1ccc(C(=O)NCCCNC(=O)Cc2ccccc2)cn1,346.13278,[M+Cl]-,20.0,test,Cc1ccc(C(=O)NCCCNC(=O)Cc2ccccc2)cn1 +530509,Cc1ccc(C(=O)NCCCNC(=O)Cc2ccccc2)cn1,346.13278,[M+Cl]-,60.0,test,Cc1ccc(C(=O)NCCCNC(=O)Cc2ccccc2)cn1 +530510,Cc1ccc(C(=O)NCCCNC(=O)Cc2ccccc2)cn1,356.16158,[M+FA]-,20.0,test,Cc1ccc(C(=O)NCCCNC(=O)Cc2ccccc2)cn1 +530511,Cc1ccc(C(=O)NCCCNC(=O)Cc2ccccc2)cn1,356.16158,[M+FA]-,20.0,test,Cc1ccc(C(=O)NCCCNC(=O)Cc2ccccc2)cn1 +530512,Cc1ccc(C(=O)NCCCNC(=O)Cc2ccccc2)cn1,356.16158,[M+FA]-,60.0,test,Cc1ccc(C(=O)NCCCNC(=O)Cc2ccccc2)cn1 +530513,Cc1ccc(C(=O)NCCCNC(=O)Cc2ccccc2)cn1,356.16158,[M+FA]-,15.0,test,Cc1ccc(C(=O)NCCCNC(=O)Cc2ccccc2)cn1 +530514,Cc1ccc(C(=O)NCCCNC(=O)Cc2ccccc2)cn1,356.16158,[M+FA]-,20.0,test,Cc1ccc(C(=O)NCCCNC(=O)Cc2ccccc2)cn1 +530515,Cc1ccc(C(=O)NCCCNC(=O)Cc2ccccc2)cn1,356.16158,[M+FA]-,15.0,test,Cc1ccc(C(=O)NCCCNC(=O)Cc2ccccc2)cn1 +530516,Cc1ccc(C(=O)NCCCNC(=O)Cc2ccccc2)cn1,356.16158,[M+FA]-,20.0,test,Cc1ccc(C(=O)NCCCNC(=O)Cc2ccccc2)cn1 +530517,Cc1ccc(C(=O)NCCCNC(=O)Cc2ccccc2)cn1,356.16158,[M+FA]-,60.0,test,Cc1ccc(C(=O)NCCCNC(=O)Cc2ccccc2)cn1 +530518,CC(C)(C)N(NC(=O)Nc1ccccc1)C(=O)c1ccccc1,310.1561,[M-H]-,20.0,test,CC(C)(C)N(NC(=O)Nc1ccccc1)C(=O)c1ccccc1 +530519,CC(C)(C)N(NC(=O)Nc1ccccc1)C(=O)c1ccccc1,310.1561,[M-H]-,20.0,test,CC(C)(C)N(NC(=O)Nc1ccccc1)C(=O)c1ccccc1 +530520,CC(C)(C)N(NC(=O)Nc1ccccc1)C(=O)c1ccccc1,310.1561,[M-H]-,60.0,test,CC(C)(C)N(NC(=O)Nc1ccccc1)C(=O)c1ccccc1 +530521,CC(C)(C)N(NC(=O)Nc1ccccc1)C(=O)c1ccccc1,310.1561,[M-H]-,30.0,test,CC(C)(C)N(NC(=O)Nc1ccccc1)C(=O)c1ccccc1 +530522,CC(C)(C)N(NC(=O)Nc1ccccc1)C(=O)c1ccccc1,310.1561,[M-H]-,20.0,test,CC(C)(C)N(NC(=O)Nc1ccccc1)C(=O)c1ccccc1 +530523,CC(C)(C)N(NC(=O)Nc1ccccc1)C(=O)c1ccccc1,310.1561,[M-H]-,30.0,test,CC(C)(C)N(NC(=O)Nc1ccccc1)C(=O)c1ccccc1 +530524,CC(C)(C)N(NC(=O)Nc1ccccc1)C(=O)c1ccccc1,310.1561,[M-H]-,20.0,test,CC(C)(C)N(NC(=O)Nc1ccccc1)C(=O)c1ccccc1 +530525,CC(C)(C)N(NC(=O)Nc1ccccc1)C(=O)c1ccccc1,310.1561,[M-H]-,60.0,test,CC(C)(C)N(NC(=O)Nc1ccccc1)C(=O)c1ccccc1 +530526,CC(C)(C)N(NC(=O)Nc1ccccc1)C(=O)c1ccccc1,346.13278,[M+Cl]-,20.0,test,CC(C)(C)N(NC(=O)Nc1ccccc1)C(=O)c1ccccc1 +530527,CC(C)(C)N(NC(=O)Nc1ccccc1)C(=O)c1ccccc1,346.13278,[M+Cl]-,20.0,test,CC(C)(C)N(NC(=O)Nc1ccccc1)C(=O)c1ccccc1 +530528,CC(C)(C)N(NC(=O)Nc1ccccc1)C(=O)c1ccccc1,346.13278,[M+Cl]-,60.0,test,CC(C)(C)N(NC(=O)Nc1ccccc1)C(=O)c1ccccc1 +530529,CC(C)(C)N(NC(=O)Nc1ccccc1)C(=O)c1ccccc1,346.13278,[M+Cl]-,15.0,test,CC(C)(C)N(NC(=O)Nc1ccccc1)C(=O)c1ccccc1 +530530,CC(C)(C)N(NC(=O)Nc1ccccc1)C(=O)c1ccccc1,346.13278,[M+Cl]-,20.0,test,CC(C)(C)N(NC(=O)Nc1ccccc1)C(=O)c1ccccc1 +530531,CC(C)(C)N(NC(=O)Nc1ccccc1)C(=O)c1ccccc1,356.16158,[M+FA]-,20.0,test,CC(C)(C)N(NC(=O)Nc1ccccc1)C(=O)c1ccccc1 +530532,CC(C)(C)N(NC(=O)Nc1ccccc1)C(=O)c1ccccc1,356.16158,[M+FA]-,20.0,test,CC(C)(C)N(NC(=O)Nc1ccccc1)C(=O)c1ccccc1 +530533,CC(C)(C)N(NC(=O)Nc1ccccc1)C(=O)c1ccccc1,356.16158,[M+FA]-,60.0,test,CC(C)(C)N(NC(=O)Nc1ccccc1)C(=O)c1ccccc1 +530534,CC(C)(C)N(NC(=O)Nc1ccccc1)C(=O)c1ccccc1,356.16158,[M+FA]-,15.0,test,CC(C)(C)N(NC(=O)Nc1ccccc1)C(=O)c1ccccc1 +530535,CC(C)(C)N(NC(=O)Nc1ccccc1)C(=O)c1ccccc1,356.16158,[M+FA]-,20.0,test,CC(C)(C)N(NC(=O)Nc1ccccc1)C(=O)c1ccccc1 +530536,CC(C)(C)N(NC(=O)Nc1ccccc1)C(=O)c1ccccc1,356.16158,[M+FA]-,20.0,test,CC(C)(C)N(NC(=O)Nc1ccccc1)C(=O)c1ccccc1 +530537,CC(C)(C)N(NC(=O)Nc1ccccc1)C(=O)c1ccccc1,356.16158,[M+FA]-,15.0,test,CC(C)(C)N(NC(=O)Nc1ccccc1)C(=O)c1ccccc1 +530538,CC(C)(C)N(NC(=O)Nc1ccccc1)C(=O)c1ccccc1,356.16158,[M+FA]-,60.0,test,CC(C)(C)N(NC(=O)Nc1ccccc1)C(=O)c1ccccc1 +530539,Cc1ccn(C(=O)c2ccc(NC(=O)C3CCCCC3)cc2)n1,310.1561,[M-H]-,20.0,test,Cc1ccn(C(=O)c2ccc(NC(=O)C3CCCCC3)cc2)n1 +530540,Cc1ccn(C(=O)c2ccc(NC(=O)C3CCCCC3)cc2)n1,310.1561,[M-H]-,45.0,test,Cc1ccn(C(=O)c2ccc(NC(=O)C3CCCCC3)cc2)n1 +530541,CC(C)(C)c1ccccc1OCC(=O)N/N=C/c1ccncc1,310.1561,[M-H]-,20.0,test,CC(C)(C)c1ccccc1OCC(=O)N/N=C/c1ccncc1 +530542,CC(C)(C)c1ccccc1OCC(=O)N/N=C/c1ccncc1,310.1561,[M-H]-,20.0,test,CC(C)(C)c1ccccc1OCC(=O)N/N=C/c1ccncc1 +530543,CC(C)(C)c1ccccc1OCC(=O)N/N=C/c1ccncc1,310.1561,[M-H]-,60.0,test,CC(C)(C)c1ccccc1OCC(=O)N/N=C/c1ccncc1 +530544,CC(C)(C)c1ccccc1OCC(=O)N/N=C/c1ccncc1,310.1561,[M-H]-,30.0,test,CC(C)(C)c1ccccc1OCC(=O)N/N=C/c1ccncc1 +530545,CC(C)(C)c1ccccc1OCC(=O)N/N=C/c1ccncc1,310.1561,[M-H]-,20.0,test,CC(C)(C)c1ccccc1OCC(=O)N/N=C/c1ccncc1 +530546,CC(C)(C)c1ccccc1OCC(=O)N/N=C/c1ccncc1,310.1561,[M-H]-,30.0,test,CC(C)(C)c1ccccc1OCC(=O)N/N=C/c1ccncc1 +530547,CC(C)(C)c1ccccc1OCC(=O)N/N=C/c1ccncc1,310.1561,[M-H]-,20.0,test,CC(C)(C)c1ccccc1OCC(=O)N/N=C/c1ccncc1 +530548,CC(C)(C)c1ccccc1OCC(=O)N/N=C/c1ccncc1,310.1561,[M-H]-,60.0,test,CC(C)(C)c1ccccc1OCC(=O)N/N=C/c1ccncc1 +530549,CCOc1ccccc1C(=O)N(C)C1CN(c2ccccn2)C1,312.17065,[M+H]+,20.0,test,CCOc1ccccc1C(=O)N(C)C1CN(c2ccccn2)C1 +530550,CCOc1ccccc1C(=O)N(C)C1CN(c2ccccn2)C1,312.17065,[M+H]+,20.0,test,CCOc1ccccc1C(=O)N(C)C1CN(c2ccccn2)C1 +530551,CCOc1ccccc1C(=O)N(C)C1CN(c2ccccn2)C1,312.17065,[M+H]+,45.0,test,CCOc1ccccc1C(=O)N(C)C1CN(c2ccccn2)C1 +530552,CCOc1ccccc1C(=O)N(C)C1CN(c2ccccn2)C1,312.17065,[M+H]+,60.0,test,CCOc1ccccc1C(=O)N(C)C1CN(c2ccccn2)C1 +530553,CCOc1ccccc1C(=O)N(C)C1CN(c2ccccn2)C1,312.17065,[M+H]+,20.0,test,CCOc1ccccc1C(=O)N(C)C1CN(c2ccccn2)C1 +530554,CCOc1ccccc1C(=O)N(C)C1CN(c2ccccn2)C1,312.17065,[M+H]+,45.0,test,CCOc1ccccc1C(=O)N(C)C1CN(c2ccccn2)C1 +530555,CCOc1ccccc1C(=O)N(C)C1CN(c2ccccn2)C1,312.17065,[M+H]+,60.0,test,CCOc1ccccc1C(=O)N(C)C1CN(c2ccccn2)C1 +530556,CCOc1ccccc1C(=O)N(C)C1CN(c2ccccn2)C1,312.17065,[M+H]+,20.0,test,CCOc1ccccc1C(=O)N(C)C1CN(c2ccccn2)C1 +530557,Cn1c(=O)c2c(-c3ccccc3)n(C(C)(C)C)cc2n(C)c1=O,312.17065,[M+H]+,20.0,test,Cn1c(=O)c2c(-c3ccccc3)n(C(C)(C)C)cc2n(C)c1=O +530558,Cn1c(=O)c2c(-c3ccccc3)n(C(C)(C)C)cc2n(C)c1=O,312.17065,[M+H]+,20.0,test,Cn1c(=O)c2c(-c3ccccc3)n(C(C)(C)C)cc2n(C)c1=O +530559,Cn1c(=O)c2c(-c3ccccc3)n(C(C)(C)C)cc2n(C)c1=O,312.17065,[M+H]+,60.0,test,Cn1c(=O)c2c(-c3ccccc3)n(C(C)(C)C)cc2n(C)c1=O +530560,Cn1c(=O)c2c(-c3ccccc3)n(C(C)(C)C)cc2n(C)c1=O,312.17065,[M+H]+,30.0,test,Cn1c(=O)c2c(-c3ccccc3)n(C(C)(C)C)cc2n(C)c1=O +530561,Cn1c(=O)c2c(-c3ccccc3)n(C(C)(C)C)cc2n(C)c1=O,312.17065,[M+H]+,20.0,test,Cn1c(=O)c2c(-c3ccccc3)n(C(C)(C)C)cc2n(C)c1=O +530562,Cn1c(=O)c2c(-c3ccccc3)n(C(C)(C)C)cc2n(C)c1=O,312.17065,[M+H]+,30.0,test,Cn1c(=O)c2c(-c3ccccc3)n(C(C)(C)C)cc2n(C)c1=O +530563,Cn1c(=O)c2c(-c3ccccc3)n(C(C)(C)C)cc2n(C)c1=O,312.17065,[M+H]+,60.0,test,Cn1c(=O)c2c(-c3ccccc3)n(C(C)(C)C)cc2n(C)c1=O +530564,Cn1c(=O)c2c(-c3ccccc3)n(C(C)(C)C)cc2n(C)c1=O,312.17065,[M+H]+,20.0,test,Cn1c(=O)c2c(-c3ccccc3)n(C(C)(C)C)cc2n(C)c1=O +530565,O=C(Cn1cnc(-c2ccccc2)cc1=O)N1CCCCCC1,312.17065,[M+H]+,20.0,test,O=C(Cn1cnc(-c2ccccc2)cc1=O)N1CCCCCC1 +530566,O=C(Cn1cnc(-c2ccccc2)cc1=O)N1CCCCCC1,312.17065,[M+H]+,20.0,test,O=C(Cn1cnc(-c2ccccc2)cc1=O)N1CCCCCC1 +530567,O=C(Cn1cnc(-c2ccccc2)cc1=O)N1CCCCCC1,312.17065,[M+H]+,45.0,test,O=C(Cn1cnc(-c2ccccc2)cc1=O)N1CCCCCC1 +530568,O=C(Cn1cnc(-c2ccccc2)cc1=O)N1CCCCCC1,312.17065,[M+H]+,60.0,test,O=C(Cn1cnc(-c2ccccc2)cc1=O)N1CCCCCC1 +530569,O=C(Cn1cnc(-c2ccccc2)cc1=O)N1CCCCCC1,312.17065,[M+H]+,20.0,test,O=C(Cn1cnc(-c2ccccc2)cc1=O)N1CCCCCC1 +530570,O=C(Cn1cnc(-c2ccccc2)cc1=O)N1CCCCCC1,312.17065,[M+H]+,45.0,test,O=C(Cn1cnc(-c2ccccc2)cc1=O)N1CCCCCC1 +530571,O=C(Cn1cnc(-c2ccccc2)cc1=O)N1CCCCCC1,312.17065,[M+H]+,60.0,test,O=C(Cn1cnc(-c2ccccc2)cc1=O)N1CCCCCC1 +530572,O=C(Cn1cnc(-c2ccccc2)cc1=O)N1CCCCCC1,312.17065,[M+H]+,20.0,test,O=C(Cn1cnc(-c2ccccc2)cc1=O)N1CCCCCC1 +530573,O=C(C1CN(c2ccnc3ccccc23)CCO1)N1CCCC1,312.17065,[M+H]+,20.0,test,O=C(C1CN(c2ccnc3ccccc23)CCO1)N1CCCC1 +530574,O=C(C1CN(c2ccnc3ccccc23)CCO1)N1CCCC1,312.17065,[M+H]+,20.0,test,O=C(C1CN(c2ccnc3ccccc23)CCO1)N1CCCC1 +530575,O=C(C1CN(c2ccnc3ccccc23)CCO1)N1CCCC1,312.17065,[M+H]+,60.0,test,O=C(C1CN(c2ccnc3ccccc23)CCO1)N1CCCC1 +530576,O=C(C1CN(c2ccnc3ccccc23)CCO1)N1CCCC1,312.17065,[M+H]+,20.0,test,O=C(C1CN(c2ccnc3ccccc23)CCO1)N1CCCC1 +530577,O=C(C1CN(c2ccnc3ccccc23)CCO1)N1CCCC1,312.17065,[M+H]+,60.0,test,O=C(C1CN(c2ccnc3ccccc23)CCO1)N1CCCC1 +530578,Cc1cc(OCC2CCN(C(=O)c3ccccn3)CC2)ccn1,312.17065,[M+H]+,20.0,test,Cc1cc(OCC2CCN(C(=O)c3ccccn3)CC2)ccn1 +530579,Cc1cc(OCC2CCN(C(=O)c3ccccn3)CC2)ccn1,312.17065,[M+H]+,20.0,test,Cc1cc(OCC2CCN(C(=O)c3ccccn3)CC2)ccn1 +530580,Cc1cc(OCC2CCN(C(=O)c3ccccn3)CC2)ccn1,312.17065,[M+H]+,30.0,test,Cc1cc(OCC2CCN(C(=O)c3ccccn3)CC2)ccn1 +530581,Cc1cc(OCC2CCN(C(=O)c3ccccn3)CC2)ccn1,312.17065,[M+H]+,60.0,test,Cc1cc(OCC2CCN(C(=O)c3ccccn3)CC2)ccn1 +530582,Cc1cc(OCC2CCN(C(=O)c3ccccn3)CC2)ccn1,312.17065,[M+H]+,15.0,test,Cc1cc(OCC2CCN(C(=O)c3ccccn3)CC2)ccn1 +530583,Cc1cc(OCC2CCN(C(=O)c3ccccn3)CC2)ccn1,312.17065,[M+H]+,20.0,test,Cc1cc(OCC2CCN(C(=O)c3ccccn3)CC2)ccn1 +530584,Cc1cc(OCC2CCN(C(=O)c3ccccn3)CC2)ccn1,312.17065,[M+H]+,60.0,test,Cc1cc(OCC2CCN(C(=O)c3ccccn3)CC2)ccn1 +530585,Cc1cc(OCC2CCN(C(=O)c3ccccn3)CC2)ccn1,312.17065,[M+H]+,20.0,test,Cc1cc(OCC2CCN(C(=O)c3ccccn3)CC2)ccn1 +530586,Cc1ccn(C(=O)c2ccc(NC(=O)C3CCCCC3)cc2)n1,334.1526,[M+Na]+,20.0,test,Cc1ccn(C(=O)c2ccc(NC(=O)C3CCCCC3)cc2)n1 +530587,Cc1ccn(C(=O)c2ccc(NC(=O)C3CCCCC3)cc2)n1,334.1526,[M+Na]+,20.0,test,Cc1ccn(C(=O)c2ccc(NC(=O)C3CCCCC3)cc2)n1 +530588,Cc1ccn(C(=O)c2ccc(NC(=O)C3CCCCC3)cc2)n1,334.1526,[M+Na]+,60.0,test,Cc1ccn(C(=O)c2ccc(NC(=O)C3CCCCC3)cc2)n1 +530589,Cc1ccn(C(=O)c2ccc(NC(=O)C3CCCCC3)cc2)n1,334.1526,[M+Na]+,15.0,test,Cc1ccn(C(=O)c2ccc(NC(=O)C3CCCCC3)cc2)n1 +530590,Cc1ccn(C(=O)c2ccc(NC(=O)C3CCCCC3)cc2)n1,334.1526,[M+Na]+,20.0,test,Cc1ccn(C(=O)c2ccc(NC(=O)C3CCCCC3)cc2)n1 +530591,Cc1ccn(C(=O)c2ccc(NC(=O)C3CCCCC3)cc2)n1,334.1526,[M+Na]+,60.0,test,Cc1ccn(C(=O)c2ccc(NC(=O)C3CCCCC3)cc2)n1 +530592,Cc1ccn(C(=O)c2ccc(NC(=O)C3CCCCC3)cc2)n1,334.1526,[M+Na]+,20.0,test,Cc1ccn(C(=O)c2ccc(NC(=O)C3CCCCC3)cc2)n1 +530593,Cc1ccn(C(=O)c2ccc(NC(=O)C3CCCCC3)cc2)n1,334.1526,[M+Na]+,15.0,test,Cc1ccn(C(=O)c2ccc(NC(=O)C3CCCCC3)cc2)n1 +530594,O=C(Cn1nc(C2CC2)ccc1=O)NCCCc1ccccc1,312.17065,[M+H]+,20.0,test,O=C(Cn1nc(C2CC2)ccc1=O)NCCCc1ccccc1 +530595,O=C(Cn1nc(C2CC2)ccc1=O)NCCCc1ccccc1,312.17065,[M+H]+,20.0,test,O=C(Cn1nc(C2CC2)ccc1=O)NCCCc1ccccc1 +530596,O=C(Cn1nc(C2CC2)ccc1=O)NCCCc1ccccc1,312.17065,[M+H]+,15.0,test,O=C(Cn1nc(C2CC2)ccc1=O)NCCCc1ccccc1 +530597,O=C(Cn1nc(C2CC2)ccc1=O)NCCCc1ccccc1,312.17065,[M+H]+,60.0,test,O=C(Cn1nc(C2CC2)ccc1=O)NCCCc1ccccc1 +530598,O=C(Cn1nc(C2CC2)ccc1=O)NCCCc1ccccc1,312.17065,[M+H]+,20.0,test,O=C(Cn1nc(C2CC2)ccc1=O)NCCCc1ccccc1 +530599,O=C(Cn1nc(C2CC2)ccc1=O)NCCCc1ccccc1,312.17065,[M+H]+,60.0,test,O=C(Cn1nc(C2CC2)ccc1=O)NCCCc1ccccc1 +530600,O=C(Cn1nc(C2CC2)ccc1=O)NCCCc1ccccc1,312.17065,[M+H]+,20.0,test,O=C(Cn1nc(C2CC2)ccc1=O)NCCCc1ccccc1 +530601,Cc1ccc(C(=O)NCCCNC(=O)Cc2ccccc2)cn1,312.17065,[M+H]+,20.0,test,Cc1ccc(C(=O)NCCCNC(=O)Cc2ccccc2)cn1 +530602,Cc1ccc(C(=O)NCCCNC(=O)Cc2ccccc2)cn1,312.17065,[M+H]+,20.0,test,Cc1ccc(C(=O)NCCCNC(=O)Cc2ccccc2)cn1 +530603,Cc1ccc(C(=O)NCCCNC(=O)Cc2ccccc2)cn1,312.17065,[M+H]+,60.0,test,Cc1ccc(C(=O)NCCCNC(=O)Cc2ccccc2)cn1 +530604,Cc1ccc(C(=O)NCCCNC(=O)Cc2ccccc2)cn1,312.17065,[M+H]+,30.0,test,Cc1ccc(C(=O)NCCCNC(=O)Cc2ccccc2)cn1 +530605,Cc1ccc(C(=O)NCCCNC(=O)Cc2ccccc2)cn1,312.17065,[M+H]+,20.0,test,Cc1ccc(C(=O)NCCCNC(=O)Cc2ccccc2)cn1 +530606,Cc1ccc(C(=O)NCCCNC(=O)Cc2ccccc2)cn1,312.17065,[M+H]+,30.0,test,Cc1ccc(C(=O)NCCCNC(=O)Cc2ccccc2)cn1 +530607,Cc1ccc(C(=O)NCCCNC(=O)Cc2ccccc2)cn1,312.17065,[M+H]+,60.0,test,Cc1ccc(C(=O)NCCCNC(=O)Cc2ccccc2)cn1 +530608,Cc1ccc(C(=O)NCCCNC(=O)Cc2ccccc2)cn1,312.17065,[M+H]+,20.0,test,Cc1ccc(C(=O)NCCCNC(=O)Cc2ccccc2)cn1 +530609,CC(C)(C)N(NC(=O)Nc1ccccc1)C(=O)c1ccccc1,312.17065,[M+H]+,20.0,test,CC(C)(C)N(NC(=O)Nc1ccccc1)C(=O)c1ccccc1 +530610,CC(C)(C)N(NC(=O)Nc1ccccc1)C(=O)c1ccccc1,312.17065,[M+H]+,20.0,test,CC(C)(C)N(NC(=O)Nc1ccccc1)C(=O)c1ccccc1 +530611,CC(C)(C)N(NC(=O)Nc1ccccc1)C(=O)c1ccccc1,312.17065,[M+H]+,60.0,test,CC(C)(C)N(NC(=O)Nc1ccccc1)C(=O)c1ccccc1 +530612,CC(C)(C)N(NC(=O)Nc1ccccc1)C(=O)c1ccccc1,312.17065,[M+H]+,15.0,test,CC(C)(C)N(NC(=O)Nc1ccccc1)C(=O)c1ccccc1 +530613,CC(C)(C)N(NC(=O)Nc1ccccc1)C(=O)c1ccccc1,312.17065,[M+H]+,20.0,test,CC(C)(C)N(NC(=O)Nc1ccccc1)C(=O)c1ccccc1 +530614,Cc1cccc(CCC(=O)N2CCC(Oc3ncccn3)C2)c1,312.17065,[M+H]+,20.0,test,Cc1cccc(CCC(=O)N2CCC(Oc3ncccn3)C2)c1 +530615,Cc1cccc(CCC(=O)N2CCC(Oc3ncccn3)C2)c1,312.17065,[M+H]+,20.0,test,Cc1cccc(CCC(=O)N2CCC(Oc3ncccn3)C2)c1 +530616,Cc1cccc(CCC(=O)N2CCC(Oc3ncccn3)C2)c1,312.17065,[M+H]+,60.0,test,Cc1cccc(CCC(=O)N2CCC(Oc3ncccn3)C2)c1 +530617,Cc1cccc(CCC(=O)N2CCC(Oc3ncccn3)C2)c1,312.17065,[M+H]+,30.0,test,Cc1cccc(CCC(=O)N2CCC(Oc3ncccn3)C2)c1 +530618,Cc1cccc(CCC(=O)N2CCC(Oc3ncccn3)C2)c1,312.17065,[M+H]+,20.0,test,Cc1cccc(CCC(=O)N2CCC(Oc3ncccn3)C2)c1 +530619,Cc1cccc(CCC(=O)N2CCC(Oc3ncccn3)C2)c1,312.17065,[M+H]+,60.0,test,Cc1cccc(CCC(=O)N2CCC(Oc3ncccn3)C2)c1 +530620,Cc1cccc(CCC(=O)N2CCC(Oc3ncccn3)C2)c1,312.17065,[M+H]+,30.0,test,Cc1cccc(CCC(=O)N2CCC(Oc3ncccn3)C2)c1 +530621,Cc1cccc(CCC(=O)N2CCC(Oc3ncccn3)C2)c1,312.17065,[M+H]+,20.0,test,Cc1cccc(CCC(=O)N2CCC(Oc3ncccn3)C2)c1 +530622,Cc1cccc(CCC(=O)N2CCC(Oc3ncccn3)C2)c1,334.1526,[M+Na]+,20.0,test,Cc1cccc(CCC(=O)N2CCC(Oc3ncccn3)C2)c1 +530623,Cc1cccc(CCC(=O)N2CCC(Oc3ncccn3)C2)c1,334.1526,[M+Na]+,45.0,test,Cc1cccc(CCC(=O)N2CCC(Oc3ncccn3)C2)c1 +530624,Cc1cccc(CCC(=O)N2CCC(Oc3ncccn3)C2)c1,334.1526,[M+Na]+,20.0,test,Cc1cccc(CCC(=O)N2CCC(Oc3ncccn3)C2)c1 +530625,Cc1cccc(NC(=O)Cn2cnc3c(c2=O)CCCC3)c1C,312.17065,[M+H]+,20.0,test,Cc1cccc(NC(=O)Cn2cnc3c(c2=O)CCCC3)c1C +530626,Cc1cccc(NC(=O)Cn2cnc3c(c2=O)CCCC3)c1C,312.17065,[M+H]+,20.0,test,Cc1cccc(NC(=O)Cn2cnc3c(c2=O)CCCC3)c1C +530627,Cc1cccc(NC(=O)Cn2cnc3c(c2=O)CCCC3)c1C,312.17065,[M+H]+,45.0,test,Cc1cccc(NC(=O)Cn2cnc3c(c2=O)CCCC3)c1C +530628,Cc1cccc(NC(=O)Cn2cnc3c(c2=O)CCCC3)c1C,312.17065,[M+H]+,60.0,test,Cc1cccc(NC(=O)Cn2cnc3c(c2=O)CCCC3)c1C +530629,Cc1cccc(NC(=O)Cn2cnc3c(c2=O)CCCC3)c1C,312.17065,[M+H]+,20.0,test,Cc1cccc(NC(=O)Cn2cnc3c(c2=O)CCCC3)c1C +530630,Cc1cccc(NC(=O)Cn2cnc3c(c2=O)CCCC3)c1C,312.17065,[M+H]+,60.0,test,Cc1cccc(NC(=O)Cn2cnc3c(c2=O)CCCC3)c1C +530631,Cc1cccc(NC(=O)Cn2cnc3c(c2=O)CCCC3)c1C,312.17065,[M+H]+,20.0,test,Cc1cccc(NC(=O)Cn2cnc3c(c2=O)CCCC3)c1C +530632,Cc1cccc(NC(=O)Cn2cnc3c(c2=O)CCCC3)c1C,312.17065,[M+H]+,45.0,test,Cc1cccc(NC(=O)Cn2cnc3c(c2=O)CCCC3)c1C +530633,CC(C)(C)c1ccccc1OCC(=O)N/N=C/c1ccncc1,312.17065,[M+H]+,20.0,test,CC(C)(C)c1ccccc1OCC(=O)N/N=C/c1ccncc1 +530634,CC(C)(C)c1ccccc1OCC(=O)N/N=C/c1ccncc1,312.17065,[M+H]+,20.0,test,CC(C)(C)c1ccccc1OCC(=O)N/N=C/c1ccncc1 +530635,CC(C)(C)c1ccccc1OCC(=O)N/N=C/c1ccncc1,312.17065,[M+H]+,45.0,test,CC(C)(C)c1ccccc1OCC(=O)N/N=C/c1ccncc1 +530636,CC(C)(C)c1ccccc1OCC(=O)N/N=C/c1ccncc1,312.17065,[M+H]+,60.0,test,CC(C)(C)c1ccccc1OCC(=O)N/N=C/c1ccncc1 +530637,CC(C)(C)c1ccccc1OCC(=O)N/N=C/c1ccncc1,312.17065,[M+H]+,20.0,test,CC(C)(C)c1ccccc1OCC(=O)N/N=C/c1ccncc1 +530638,CC(C)(C)c1ccccc1OCC(=O)N/N=C/c1ccncc1,312.17065,[M+H]+,60.0,test,CC(C)(C)c1ccccc1OCC(=O)N/N=C/c1ccncc1 +530639,CC(C)(C)c1ccccc1OCC(=O)N/N=C/c1ccncc1,312.17065,[M+H]+,45.0,test,CC(C)(C)c1ccccc1OCC(=O)N/N=C/c1ccncc1 +530640,CC(C)(C)c1ccccc1OCC(=O)N/N=C/c1ccncc1,312.17065,[M+H]+,20.0,test,CC(C)(C)c1ccccc1OCC(=O)N/N=C/c1ccncc1 +530641,O=C(c1cnccn1)N1CCC(CCOc2ccccc2)CC1,312.17065,[M+H]+,20.0,test,O=C(c1cnccn1)N1CCC(CCOc2ccccc2)CC1 +530642,O=C(c1cnccn1)N1CCC(CCOc2ccccc2)CC1,312.17065,[M+H]+,20.0,test,O=C(c1cnccn1)N1CCC(CCOc2ccccc2)CC1 +530643,O=C(c1cnccn1)N1CCC(CCOc2ccccc2)CC1,312.17065,[M+H]+,60.0,test,O=C(c1cnccn1)N1CCC(CCOc2ccccc2)CC1 +530644,O=C(c1cnccn1)N1CCC(CCOc2ccccc2)CC1,312.17065,[M+H]+,30.0,test,O=C(c1cnccn1)N1CCC(CCOc2ccccc2)CC1 +530645,O=C(c1cnccn1)N1CCC(CCOc2ccccc2)CC1,312.17065,[M+H]+,20.0,test,O=C(c1cnccn1)N1CCC(CCOc2ccccc2)CC1 +530646,O=C(c1cnccn1)N1CCC(CCOc2ccccc2)CC1,312.17065,[M+H]+,60.0,test,O=C(c1cnccn1)N1CCC(CCOc2ccccc2)CC1 +530647,O=C(c1cnccn1)N1CCC(CCOc2ccccc2)CC1,312.17065,[M+H]+,30.0,test,O=C(c1cnccn1)N1CCC(CCOc2ccccc2)CC1 +530648,O=C(c1cnccn1)N1CCC(CCOc2ccccc2)CC1,312.17065,[M+H]+,20.0,test,O=C(c1cnccn1)N1CCC(CCOc2ccccc2)CC1 +530649,CCc1ccc(N2C(=O)CC(Cn3nc(C)cc3C)C2=O)cc1,312.17065,[M+H]+,20.0,test,CCc1ccc(N2C(=O)CC(Cn3nc(C)cc3C)C2=O)cc1 +530650,CCc1ccc(N2C(=O)CC(Cn3nc(C)cc3C)C2=O)cc1,312.17065,[M+H]+,20.0,test,CCc1ccc(N2C(=O)CC(Cn3nc(C)cc3C)C2=O)cc1 +530651,CCc1ccc(N2C(=O)CC(Cn3nc(C)cc3C)C2=O)cc1,312.17065,[M+H]+,30.0,test,CCc1ccc(N2C(=O)CC(Cn3nc(C)cc3C)C2=O)cc1 +530652,CCc1ccc(N2C(=O)CC(Cn3nc(C)cc3C)C2=O)cc1,312.17065,[M+H]+,60.0,test,CCc1ccc(N2C(=O)CC(Cn3nc(C)cc3C)C2=O)cc1 +530653,CCc1ccc(N2C(=O)CC(Cn3nc(C)cc3C)C2=O)cc1,312.17065,[M+H]+,20.0,test,CCc1ccc(N2C(=O)CC(Cn3nc(C)cc3C)C2=O)cc1 +530654,CCc1ccc(N2C(=O)CC(Cn3nc(C)cc3C)C2=O)cc1,312.17065,[M+H]+,45.0,test,CCc1ccc(N2C(=O)CC(Cn3nc(C)cc3C)C2=O)cc1 +530655,CCc1ccc(N2C(=O)CC(Cn3nc(C)cc3C)C2=O)cc1,312.17065,[M+H]+,60.0,test,CCc1ccc(N2C(=O)CC(Cn3nc(C)cc3C)C2=O)cc1 +530656,CCc1ccc(N2C(=O)CC(Cn3nc(C)cc3C)C2=O)cc1,312.17065,[M+H]+,20.0,test,CCc1ccc(N2C(=O)CC(Cn3nc(C)cc3C)C2=O)cc1 +530657,CCc1ccc(N2C(=O)CC(Cn3nc(C)cc3C)C2=O)cc1,312.17065,[M+H]+,30.0,test,CCc1ccc(N2C(=O)CC(Cn3nc(C)cc3C)C2=O)cc1 +530658,Cc1cc(OC2CN(C(=O)c3cccc(N(C)C)c3)C2)ccn1,312.17065,[M+H]+,20.0,test,Cc1cc(OC2CN(C(=O)c3cccc(N(C)C)c3)C2)ccn1 +530659,Cc1cc(OC2CN(C(=O)c3cccc(N(C)C)c3)C2)ccn1,312.17065,[M+H]+,20.0,test,Cc1cc(OC2CN(C(=O)c3cccc(N(C)C)c3)C2)ccn1 +530660,Cc1cc(OC2CN(C(=O)c3cccc(N(C)C)c3)C2)ccn1,312.17065,[M+H]+,30.0,test,Cc1cc(OC2CN(C(=O)c3cccc(N(C)C)c3)C2)ccn1 +530661,Cc1cc(OC2CN(C(=O)c3cccc(N(C)C)c3)C2)ccn1,312.17065,[M+H]+,60.0,test,Cc1cc(OC2CN(C(=O)c3cccc(N(C)C)c3)C2)ccn1 +530662,Cc1cc(OC2CN(C(=O)c3cccc(N(C)C)c3)C2)ccn1,312.17065,[M+H]+,15.0,test,Cc1cc(OC2CN(C(=O)c3cccc(N(C)C)c3)C2)ccn1 +530663,Cc1cc(OC2CN(C(=O)c3cccc(N(C)C)c3)C2)ccn1,312.17065,[M+H]+,20.0,test,Cc1cc(OC2CN(C(=O)c3cccc(N(C)C)c3)C2)ccn1 +530664,Cc1cc(OC2CN(C(=O)c3cccc(N(C)C)c3)C2)ccn1,312.17065,[M+H]+,60.0,test,Cc1cc(OC2CN(C(=O)c3cccc(N(C)C)c3)C2)ccn1 +530665,Cc1cc(OC2CN(C(=O)c3cccc(N(C)C)c3)C2)ccn1,312.17065,[M+H]+,20.0,test,Cc1cc(OC2CN(C(=O)c3cccc(N(C)C)c3)C2)ccn1 +530666,Cc1ccc(-c2ccc(=O)n(C(C)C(=O)N3CCCC3)n2)cc1,312.17065,[M+H]+,20.0,test,Cc1ccc(-c2ccc(=O)n(C(C)C(=O)N3CCCC3)n2)cc1 +530667,Cc1ccc(-c2ccc(=O)n(C(C)C(=O)N3CCCC3)n2)cc1,312.17065,[M+H]+,20.0,test,Cc1ccc(-c2ccc(=O)n(C(C)C(=O)N3CCCC3)n2)cc1 +530668,Cc1ccc(-c2ccc(=O)n(C(C)C(=O)N3CCCC3)n2)cc1,312.17065,[M+H]+,60.0,test,Cc1ccc(-c2ccc(=O)n(C(C)C(=O)N3CCCC3)n2)cc1 +530669,Cc1ccc(-c2ccc(=O)n(C(C)C(=O)N3CCCC3)n2)cc1,312.17065,[M+H]+,15.0,test,Cc1ccc(-c2ccc(=O)n(C(C)C(=O)N3CCCC3)n2)cc1 +530670,Cc1ccc(-c2ccc(=O)n(C(C)C(=O)N3CCCC3)n2)cc1,312.17065,[M+H]+,20.0,test,Cc1ccc(-c2ccc(=O)n(C(C)C(=O)N3CCCC3)n2)cc1 +530671,O=C(Cn1ncccc1=O)N1CCC(Cc2ccccc2)CC1,312.17065,[M+H]+,20.0,test,O=C(Cn1ncccc1=O)N1CCC(Cc2ccccc2)CC1 +530672,O=C(Cn1ncccc1=O)N1CCC(Cc2ccccc2)CC1,312.17065,[M+H]+,20.0,test,O=C(Cn1ncccc1=O)N1CCC(Cc2ccccc2)CC1 +530673,O=C(Cn1ncccc1=O)N1CCC(Cc2ccccc2)CC1,312.17065,[M+H]+,60.0,test,O=C(Cn1ncccc1=O)N1CCC(Cc2ccccc2)CC1 +530674,O=C(Cn1ncccc1=O)N1CCC(Cc2ccccc2)CC1,312.17065,[M+H]+,15.0,test,O=C(Cn1ncccc1=O)N1CCC(Cc2ccccc2)CC1 +530675,O=C(Cn1ncccc1=O)N1CCC(Cc2ccccc2)CC1,312.17065,[M+H]+,20.0,test,O=C(Cn1ncccc1=O)N1CCC(Cc2ccccc2)CC1 +530676,CCNS(=O)(=O)c1cc2c(cc1)CCN2C(=O)Cc1ncc(OC)cc1,374.118,[M-H]-,20.0,test,CCNS(=O)(=O)c1ccc2c(c1)N(C(=O)Cc1ccc(OC)cn1)CC2 +530677,CCNS(=O)(=O)c1cc2c(cc1)CCN2C(=O)Cc1ncc(OC)cc1,374.118,[M-H]-,20.0,test,CCNS(=O)(=O)c1ccc2c(c1)N(C(=O)Cc1ccc(OC)cn1)CC2 +530678,CCNS(=O)(=O)c1cc2c(cc1)CCN2C(=O)Cc1ncc(OC)cc1,374.118,[M-H]-,60.0,test,CCNS(=O)(=O)c1ccc2c(c1)N(C(=O)Cc1ccc(OC)cn1)CC2 +530679,CCNS(=O)(=O)c1cc2c(cc1)CCN2C(=O)Cc1ncc(OC)cc1,374.118,[M-H]-,15.0,test,CCNS(=O)(=O)c1ccc2c(c1)N(C(=O)Cc1ccc(OC)cn1)CC2 +530680,CCNS(=O)(=O)c1cc2c(cc1)CCN2C(=O)Cc1ncc(OC)cc1,374.118,[M-H]-,20.0,test,CCNS(=O)(=O)c1ccc2c(c1)N(C(=O)Cc1ccc(OC)cn1)CC2 +530681,CCNS(=O)(=O)c1cc2c(cc1)CCN2C(=O)Cc1ncc(OC)cc1,420.12348,[M+FA]-,15.0,test,CCNS(=O)(=O)c1ccc2c(c1)N(C(=O)Cc1ccc(OC)cn1)CC2 +530682,CCNS(=O)(=O)c1cc2c(cc1)CCN2C(=O)Cc1ncc(OC)cc1,420.12348,[M+FA]-,15.0,test,CCNS(=O)(=O)c1ccc2c(c1)N(C(=O)Cc1ccc(OC)cn1)CC2 +530683,CCNS(=O)(=O)c1cc2c(cc1)CCN2C(=O)Cc1ncc(OC)cc1,420.12348,[M+FA]-,60.0,test,CCNS(=O)(=O)c1ccc2c(c1)N(C(=O)Cc1ccc(OC)cn1)CC2 +530684,CCNS(=O)(=O)c1cc2c(cc1)CCN2C(=O)Cc1ncc(OC)cc1,420.12348,[M+FA]-,15.0,test,CCNS(=O)(=O)c1ccc2c(c1)N(C(=O)Cc1ccc(OC)cn1)CC2 +530685,CCNS(=O)(=O)c1cc2c(cc1)CCN2C(=O)Cc1ncc(OC)cc1,376.13255,[M+H]+,20.0,test,CCNS(=O)(=O)c1ccc2c(c1)N(C(=O)Cc1ccc(OC)cn1)CC2 +530686,CCNS(=O)(=O)c1cc2c(cc1)CCN2C(=O)Cc1ncc(OC)cc1,376.13255,[M+H]+,20.0,test,CCNS(=O)(=O)c1ccc2c(c1)N(C(=O)Cc1ccc(OC)cn1)CC2 +530687,CCNS(=O)(=O)c1cc2c(cc1)CCN2C(=O)Cc1ncc(OC)cc1,376.13255,[M+H]+,60.0,test,CCNS(=O)(=O)c1ccc2c(c1)N(C(=O)Cc1ccc(OC)cn1)CC2 +530688,CCNS(=O)(=O)c1cc2c(cc1)CCN2C(=O)Cc1ncc(OC)cc1,376.13255,[M+H]+,20.0,test,CCNS(=O)(=O)c1ccc2c(c1)N(C(=O)Cc1ccc(OC)cn1)CC2 +530689,CCNS(=O)(=O)c1cc2c(cc1)CCN2C(=O)Cc1ncc(OC)cc1,376.13255,[M+H]+,45.0,test,CCNS(=O)(=O)c1ccc2c(c1)N(C(=O)Cc1ccc(OC)cn1)CC2 +530690,CCNS(=O)(=O)c1cc2c(cc1)CCN2C(=O)Cc1ncc(OC)cc1,376.13255,[M+H]+,60.0,test,CCNS(=O)(=O)c1ccc2c(c1)N(C(=O)Cc1ccc(OC)cn1)CC2 +530691,CCNS(=O)(=O)c1cc2c(cc1)CCN2C(=O)Cc1ncc(OC)cc1,376.13255,[M+H]+,20.0,test,CCNS(=O)(=O)c1ccc2c(c1)N(C(=O)Cc1ccc(OC)cn1)CC2 +530692,CCNS(=O)(=O)c1cc2c(cc1)CCN2C(=O)Cc1ncc(OC)cc1,376.13255,[M+H]+,45.0,test,CCNS(=O)(=O)c1ccc2c(c1)N(C(=O)Cc1ccc(OC)cn1)CC2 +530693,COc1cc(C)c(S(=O)(=O)NCCc2nc(-c3ccco3)cn2C)cc1,374.118,[M-H]-,20.0,test,COc1ccc(S(=O)(=O)NCCc2nc(-c3ccco3)cn2C)c(C)c1 +530694,COc1cc(C)c(S(=O)(=O)NCCc2nc(-c3ccco3)cn2C)cc1,376.13255,[M+H]+,20.0,test,COc1ccc(S(=O)(=O)NCCc2nc(-c3ccco3)cn2C)c(C)c1 +530695,COc1cc(C)c(S(=O)(=O)NCCc2nc(-c3ccco3)cn2C)cc1,376.13255,[M+H]+,20.0,test,COc1ccc(S(=O)(=O)NCCc2nc(-c3ccco3)cn2C)c(C)c1 +530696,COc1cc(C)c(S(=O)(=O)NCCc2nc(-c3ccco3)cn2C)cc1,376.13255,[M+H]+,60.0,test,COc1ccc(S(=O)(=O)NCCc2nc(-c3ccco3)cn2C)c(C)c1 +530697,COc1cc(C)c(S(=O)(=O)NCCc2nc(-c3ccco3)cn2C)cc1,376.13255,[M+H]+,20.0,test,COc1ccc(S(=O)(=O)NCCc2nc(-c3ccco3)cn2C)c(C)c1 +530698,COc1cc(C)c(S(=O)(=O)NCCc2nc(-c3ccco3)cn2C)cc1,376.13255,[M+H]+,45.0,test,COc1ccc(S(=O)(=O)NCCc2nc(-c3ccco3)cn2C)c(C)c1 +530699,Cc1nn(C)c(C)c1S(=O)(=O)N1CCC2(CC1)OC(=O)c1ccccc12,376.13255,[M+H]+,20.0,test,Cc1nn(C)c(C)c1S(=O)(=O)N1CCC2(CC1)OC(=O)c1ccccc12 +530700,Cc1nn(C)c(C)c1S(=O)(=O)N1CCC2(CC1)OC(=O)c1ccccc12,376.13255,[M+H]+,20.0,test,Cc1nn(C)c(C)c1S(=O)(=O)N1CCC2(CC1)OC(=O)c1ccccc12 +530701,Cc1nn(C)c(C)c1S(=O)(=O)N1CCC2(CC1)OC(=O)c1ccccc12,376.13255,[M+H]+,60.0,test,Cc1nn(C)c(C)c1S(=O)(=O)N1CCC2(CC1)OC(=O)c1ccccc12 +530702,Cc1nn(C)c(C)c1S(=O)(=O)N1CCC2(CC1)OC(=O)c1ccccc12,376.13255,[M+H]+,30.0,test,Cc1nn(C)c(C)c1S(=O)(=O)N1CCC2(CC1)OC(=O)c1ccccc12 +530703,Cc1nn(C)c(C)c1S(=O)(=O)N1CCC2(CC1)OC(=O)c1ccccc12,376.13255,[M+H]+,20.0,test,Cc1nn(C)c(C)c1S(=O)(=O)N1CCC2(CC1)OC(=O)c1ccccc12 +530704,Cc1c(CC(=O)N[C@H](CCCNC(N)=O)C(=O)O)c(=O)oc2c1ccc(O)c2,390.13067,[M-H]-,20.0,test,Cc1c(CC(=O)N[C@H](CCCNC(N)=O)C(=O)O)c(=O)oc2cc(O)ccc12 +530705,Cc1c(CC(=O)N[C@H](CCCNC(N)=O)C(=O)O)c(=O)oc2c1ccc(O)c2,390.13067,[M-H]-,20.0,test,Cc1c(CC(=O)N[C@H](CCCNC(N)=O)C(=O)O)c(=O)oc2cc(O)ccc12 +530706,Cc1c(CC(=O)N[C@H](CCCNC(N)=O)C(=O)O)c(=O)oc2c1ccc(O)c2,390.13067,[M-H]-,60.0,test,Cc1c(CC(=O)N[C@H](CCCNC(N)=O)C(=O)O)c(=O)oc2cc(O)ccc12 +530707,Cc1c(CC(=O)N[C@H](CCCNC(N)=O)C(=O)O)c(=O)oc2c1ccc(O)c2,390.13067,[M-H]-,30.0,test,Cc1c(CC(=O)N[C@H](CCCNC(N)=O)C(=O)O)c(=O)oc2cc(O)ccc12 +530708,Cc1c(CC(=O)N[C@H](CCCNC(N)=O)C(=O)O)c(=O)oc2c1ccc(O)c2,390.13067,[M-H]-,20.0,test,Cc1c(CC(=O)N[C@H](CCCNC(N)=O)C(=O)O)c(=O)oc2cc(O)ccc12 +530709,Cc1c(CC(=O)N[C@H](CCCNC(N)=O)C(=O)O)c(=O)oc2c1ccc(O)c2,392.14523,[M+H]+,20.0,test,Cc1c(CC(=O)N[C@H](CCCNC(N)=O)C(=O)O)c(=O)oc2cc(O)ccc12 +530710,Cc1c(CC(=O)N[C@H](CCCNC(N)=O)C(=O)O)c(=O)oc2c1ccc(O)c2,392.14523,[M+H]+,20.0,test,Cc1c(CC(=O)N[C@H](CCCNC(N)=O)C(=O)O)c(=O)oc2cc(O)ccc12 +530711,Cc1c(CC(=O)N[C@H](CCCNC(N)=O)C(=O)O)c(=O)oc2c1ccc(O)c2,392.14523,[M+H]+,60.0,test,Cc1c(CC(=O)N[C@H](CCCNC(N)=O)C(=O)O)c(=O)oc2cc(O)ccc12 +530712,Cc1c(CC(=O)N[C@H](CCCNC(N)=O)C(=O)O)c(=O)oc2c1ccc(O)c2,392.14523,[M+H]+,15.0,test,Cc1c(CC(=O)N[C@H](CCCNC(N)=O)C(=O)O)c(=O)oc2cc(O)ccc12 +530713,Cc1c(CC(=O)N[C@H](CCCNC(N)=O)C(=O)O)c(=O)oc2c1ccc(O)c2,392.14523,[M+H]+,20.0,test,Cc1c(CC(=O)N[C@H](CCCNC(N)=O)C(=O)O)c(=O)oc2cc(O)ccc12 +530714,O=C(NCC1CCCN(Cc2nocn2)C1)c1cc(-n2cncn2)ccc1,402.14507,[M+Cl]-,20.0,test,O=C(NCC1CCCN(Cc2ncon2)C1)c1cccc(-n2cncn2)c1 +530715,O=C(NCC1CCCN(Cc2nocn2)C1)c1cc(-n2cncn2)ccc1,402.14507,[M+Cl]-,20.0,test,O=C(NCC1CCCN(Cc2ncon2)C1)c1cccc(-n2cncn2)c1 +530716,O=C(NCC1CCCN(Cc2nocn2)C1)c1cc(-n2cncn2)ccc1,402.14507,[M+Cl]-,15.0,test,O=C(NCC1CCCN(Cc2ncon2)C1)c1cccc(-n2cncn2)c1 +530717,O=C(NCC1CCCN(Cc2nocn2)C1)c1cc(-n2cncn2)ccc1,402.14507,[M+Cl]-,60.0,test,O=C(NCC1CCCN(Cc2ncon2)C1)c1cccc(-n2cncn2)c1 +530718,O=C(NCC1CCCN(Cc2nocn2)C1)c1cc(-n2cncn2)ccc1,402.14507,[M+Cl]-,20.0,test,O=C(NCC1CCCN(Cc2ncon2)C1)c1cccc(-n2cncn2)c1 +530719,O=C(NCC1CCCN(Cc2nocn2)C1)c1cc(-n2cncn2)ccc1,412.17388,[M+FA]-,20.0,test,O=C(NCC1CCCN(Cc2ncon2)C1)c1cccc(-n2cncn2)c1 +530720,O=C(NCC1CCCN(Cc2nocn2)C1)c1cc(-n2cncn2)ccc1,412.17388,[M+FA]-,20.0,test,O=C(NCC1CCCN(Cc2ncon2)C1)c1cccc(-n2cncn2)c1 +530721,O=C(NCC1CCCN(Cc2nocn2)C1)c1cc(-n2cncn2)ccc1,412.17388,[M+FA]-,60.0,test,O=C(NCC1CCCN(Cc2ncon2)C1)c1cccc(-n2cncn2)c1 +530722,O=C(NCC1CCCN(Cc2nocn2)C1)c1cc(-n2cncn2)ccc1,412.17388,[M+FA]-,30.0,test,O=C(NCC1CCCN(Cc2ncon2)C1)c1cccc(-n2cncn2)c1 +530723,O=C(NCC1CCCN(Cc2nocn2)C1)c1cc(-n2cncn2)ccc1,412.17388,[M+FA]-,20.0,test,O=C(NCC1CCCN(Cc2ncon2)C1)c1cccc(-n2cncn2)c1 +530724,CC(C(=O)N(C)[C@H]1CCO[C@@H]1c1cnccc1)n1cnc2c(N)ncnc21,368.18295,[M+H]+,20.0,test,CC(C(=O)N(C)[C@H]1CCO[C@@H]1c1cccnc1)n1cnc2c(N)ncnc21 +530725,CC(C(=O)N(C)[C@H]1CCO[C@@H]1c1cnccc1)n1cnc2c(N)ncnc21,368.18295,[M+H]+,20.0,test,CC(C(=O)N(C)[C@H]1CCO[C@@H]1c1cccnc1)n1cnc2c(N)ncnc21 +530726,CC(C(=O)N(C)[C@H]1CCO[C@@H]1c1cnccc1)n1cnc2c(N)ncnc21,368.18295,[M+H]+,60.0,test,CC(C(=O)N(C)[C@H]1CCO[C@@H]1c1cccnc1)n1cnc2c(N)ncnc21 +530727,CC(C(=O)N(C)[C@H]1CCO[C@@H]1c1cnccc1)n1cnc2c(N)ncnc21,368.18295,[M+H]+,20.0,test,CC(C(=O)N(C)[C@H]1CCO[C@@H]1c1cccnc1)n1cnc2c(N)ncnc21 +530728,CC(C(=O)N(C)[C@H]1CCO[C@@H]1c1cnccc1)n1cnc2c(N)ncnc21,368.18295,[M+H]+,45.0,test,CC(C(=O)N(C)[C@H]1CCO[C@@H]1c1cccnc1)n1cnc2c(N)ncnc21 +530729,O=C(NCC1CCCN(Cc2nocn2)C1)c1cc(-n2cncn2)ccc1,368.18295,[M+H]+,20.0,test,O=C(NCC1CCCN(Cc2ncon2)C1)c1cccc(-n2cncn2)c1 +530730,O=C(NCC1CCCN(Cc2nocn2)C1)c1cc(-n2cncn2)ccc1,368.18295,[M+H]+,20.0,test,O=C(NCC1CCCN(Cc2ncon2)C1)c1cccc(-n2cncn2)c1 +530731,O=C(NCC1CCCN(Cc2nocn2)C1)c1cc(-n2cncn2)ccc1,368.18295,[M+H]+,60.0,test,O=C(NCC1CCCN(Cc2ncon2)C1)c1cccc(-n2cncn2)c1 +530732,O=C(NCC1CCCN(Cc2nocn2)C1)c1cc(-n2cncn2)ccc1,368.18295,[M+H]+,30.0,test,O=C(NCC1CCCN(Cc2ncon2)C1)c1cccc(-n2cncn2)c1 +530733,O=C(NCC1CCCN(Cc2nocn2)C1)c1cc(-n2cncn2)ccc1,368.18295,[M+H]+,20.0,test,O=C(NCC1CCCN(Cc2ncon2)C1)c1cccc(-n2cncn2)c1 +530734,Cc1cc2c(N3CC4CN(c5cc(=O)n(C)c(=O)[nH]5)CC4C3)nccn2n1,366.1684,[M-H]-,20.0,test,Cc1cc2c(N3CC4CN(c5cc(=O)n(C)c(=O)[nH]5)CC4C3)nccn2n1 +530735,Cc1cc2c(N3CC4CN(c5cc(=O)n(C)c(=O)[nH]5)CC4C3)nccn2n1,366.1684,[M-H]-,20.0,test,Cc1cc2c(N3CC4CN(c5cc(=O)n(C)c(=O)[nH]5)CC4C3)nccn2n1 +530736,Cc1cc2c(N3CC4CN(c5cc(=O)n(C)c(=O)[nH]5)CC4C3)nccn2n1,366.1684,[M-H]-,60.0,test,Cc1cc2c(N3CC4CN(c5cc(=O)n(C)c(=O)[nH]5)CC4C3)nccn2n1 +530737,Cc1cc2c(N3CC4CN(c5cc(=O)n(C)c(=O)[nH]5)CC4C3)nccn2n1,366.1684,[M-H]-,20.0,test,Cc1cc2c(N3CC4CN(c5cc(=O)n(C)c(=O)[nH]5)CC4C3)nccn2n1 +530738,Cc1cc2c(N3CC4CN(c5cc(=O)n(C)c(=O)[nH]5)CC4C3)nccn2n1,366.1684,[M-H]-,60.0,test,Cc1cc2c(N3CC4CN(c5cc(=O)n(C)c(=O)[nH]5)CC4C3)nccn2n1 +530739,Cc1cc2c(N3CC4CN(c5cc(=O)n(C)c(=O)[nH]5)CC4C3)nccn2n1,368.18295,[M+H]+,45.0,test,Cc1cc2c(N3CC4CN(c5cc(=O)n(C)c(=O)[nH]5)CC4C3)nccn2n1 +530740,Cc1cc2c(N3CC4CN(c5cc(=O)n(C)c(=O)[nH]5)CC4C3)nccn2n1,368.18295,[M+H]+,45.0,test,Cc1cc2c(N3CC4CN(c5cc(=O)n(C)c(=O)[nH]5)CC4C3)nccn2n1 +530741,Cc1cc2c(N3CC4CN(c5cc(=O)n(C)c(=O)[nH]5)CC4C3)nccn2n1,368.18295,[M+H]+,45.0,test,Cc1cc2c(N3CC4CN(c5cc(=O)n(C)c(=O)[nH]5)CC4C3)nccn2n1 +530742,Cc1cc2c(N3CC4CN(c5cc(=O)n(C)c(=O)[nH]5)CC4C3)nccn2n1,368.18295,[M+H]+,20.0,test,Cc1cc2c(N3CC4CN(c5cc(=O)n(C)c(=O)[nH]5)CC4C3)nccn2n1 +530743,Cc1cc2c(N3CC4CN(c5cc(=O)n(C)c(=O)[nH]5)CC4C3)nccn2n1,368.18295,[M+H]+,60.0,test,Cc1cc2c(N3CC4CN(c5cc(=O)n(C)c(=O)[nH]5)CC4C3)nccn2n1 +530744,Cc1cc2c(N3CC4CN(c5cc(=O)n(C)c(=O)[nH]5)CC4C3)nccn2n1,368.18295,[M+H]+,60.0,test,Cc1cc2c(N3CC4CN(c5cc(=O)n(C)c(=O)[nH]5)CC4C3)nccn2n1 +530745,Cc1cc2c(N3CC4CN(c5cc(=O)n(C)c(=O)[nH]5)CC4C3)nccn2n1,368.18295,[M+H]+,20.0,test,Cc1cc2c(N3CC4CN(c5cc(=O)n(C)c(=O)[nH]5)CC4C3)nccn2n1 +530746,Cc1cc2c(N3CC4CN(c5cc(=O)n(C)c(=O)[nH]5)CC4C3)nccn2n1,368.18295,[M+H]+,45.0,test,Cc1cc2c(N3CC4CN(c5cc(=O)n(C)c(=O)[nH]5)CC4C3)nccn2n1 +530747,Cc1cc2c(N3CCCN(c4ccc5nnc(C)n5n4)CC3)nccn2n1,364.19927,[M+H]+,20.0,test,Cc1cc2c(N3CCCN(c4ccc5nnc(C)n5n4)CC3)nccn2n1 +530748,Cc1cc2c(N3CCCN(c4ccc5nnc(C)n5n4)CC3)nccn2n1,364.19927,[M+H]+,20.0,test,Cc1cc2c(N3CCCN(c4ccc5nnc(C)n5n4)CC3)nccn2n1 +530749,Cc1cc2c(N3CCCN(c4ccc5nnc(C)n5n4)CC3)nccn2n1,364.19927,[M+H]+,45.0,test,Cc1cc2c(N3CCCN(c4ccc5nnc(C)n5n4)CC3)nccn2n1 +530750,Cc1cc2c(N3CCCN(c4ccc5nnc(C)n5n4)CC3)nccn2n1,364.19927,[M+H]+,60.0,test,Cc1cc2c(N3CCCN(c4ccc5nnc(C)n5n4)CC3)nccn2n1 +530751,Cc1cc2c(N3CCCN(c4ccc5nnc(C)n5n4)CC3)nccn2n1,364.19927,[M+H]+,20.0,test,Cc1cc2c(N3CCCN(c4ccc5nnc(C)n5n4)CC3)nccn2n1 +530752,Cc1cc2c(N3CCCN(c4ccc5nnc(C)n5n4)CC3)nccn2n1,364.19927,[M+H]+,45.0,test,Cc1cc2c(N3CCCN(c4ccc5nnc(C)n5n4)CC3)nccn2n1 +530753,Cc1cc2c(N3CCCN(c4ccc5nnc(C)n5n4)CC3)nccn2n1,364.19927,[M+H]+,60.0,test,Cc1cc2c(N3CCCN(c4ccc5nnc(C)n5n4)CC3)nccn2n1 +530754,Cc1cc2c(N3CCCN(c4ccc5nnc(C)n5n4)CC3)nccn2n1,364.19927,[M+H]+,20.0,test,Cc1cc2c(N3CCCN(c4ccc5nnc(C)n5n4)CC3)nccn2n1 +530755,OC(c1ccccc1)(c1ccccc1)C1CCNCC1,250.15903,[M+H-H2O]+,20.0,test,OC(c1ccccc1)(c1ccccc1)C1CCNCC1 +530756,OC(c1ccccc1)(c1ccccc1)C1CCNCC1,250.15903,[M+H-H2O]+,20.0,test,OC(c1ccccc1)(c1ccccc1)C1CCNCC1 +530757,OC(c1ccccc1)(c1ccccc1)C1CCNCC1,250.15903,[M+H-H2O]+,60.0,test,OC(c1ccccc1)(c1ccccc1)C1CCNCC1 +530758,OC(c1ccccc1)(c1ccccc1)C1CCNCC1,250.15903,[M+H-H2O]+,30.0,test,OC(c1ccccc1)(c1ccccc1)C1CCNCC1 +530759,OC(c1ccccc1)(c1ccccc1)C1CCNCC1,250.15903,[M+H-H2O]+,20.0,test,OC(c1ccccc1)(c1ccccc1)C1CCNCC1 +530760,OC(c1ccccc1)(c1ccccc1)C1CCNCC1,268.16959,[M+H]+,20.0,test,OC(c1ccccc1)(c1ccccc1)C1CCNCC1 +530761,OC(c1ccccc1)(c1ccccc1)C1CCNCC1,268.16959,[M+H]+,20.0,test,OC(c1ccccc1)(c1ccccc1)C1CCNCC1 +530762,OC(c1ccccc1)(c1ccccc1)C1CCNCC1,268.16959,[M+H]+,60.0,test,OC(c1ccccc1)(c1ccccc1)C1CCNCC1 +530763,OC(c1ccccc1)(c1ccccc1)C1CCNCC1,268.16959,[M+H]+,15.0,test,OC(c1ccccc1)(c1ccccc1)C1CCNCC1 +530764,OC(c1ccccc1)(c1ccccc1)C1CCNCC1,268.16959,[M+H]+,20.0,test,OC(c1ccccc1)(c1ccccc1)C1CCNCC1 +530765,O=C(CSCc1ccccc1)NCC1(O)CCCc2sccc21,346.09409,[M-H]-,20.0,test,O=C(CSCc1ccccc1)NCC1(O)CCCc2sccc21 +530766,O=C(CSCc1ccccc1)NCC1(O)CCCc2sccc21,346.09409,[M-H]-,20.0,test,O=C(CSCc1ccccc1)NCC1(O)CCCc2sccc21 +530767,O=C(CSCc1ccccc1)NCC1(O)CCCc2sccc21,346.09409,[M-H]-,60.0,test,O=C(CSCc1ccccc1)NCC1(O)CCCc2sccc21 +530768,O=C(CSCc1ccccc1)NCC1(O)CCCc2sccc21,346.09409,[M-H]-,30.0,test,O=C(CSCc1ccccc1)NCC1(O)CCCc2sccc21 +530769,O=C(CSCc1ccccc1)NCC1(O)CCCc2sccc21,346.09409,[M-H]-,20.0,test,O=C(CSCc1ccccc1)NCC1(O)CCCc2sccc21 +530770,O=C(CSCc1ccccc1)NCC1(O)CCCc2sccc21,392.09957,[M+FA]-,20.0,test,O=C(CSCc1ccccc1)NCC1(O)CCCc2sccc21 +530771,O=C(CSCc1ccccc1)NCC1(O)CCCc2sccc21,392.09957,[M+FA]-,20.0,test,O=C(CSCc1ccccc1)NCC1(O)CCCc2sccc21 +530772,O=C(CSCc1ccccc1)NCC1(O)CCCc2sccc21,392.09957,[M+FA]-,60.0,test,O=C(CSCc1ccccc1)NCC1(O)CCCc2sccc21 +530773,O=C(CSCc1ccccc1)NCC1(O)CCCc2sccc21,392.09957,[M+FA]-,15.0,test,O=C(CSCc1ccccc1)NCC1(O)CCCc2sccc21 +530774,O=C(CSCc1ccccc1)NCC1(O)CCCc2sccc21,392.09957,[M+FA]-,20.0,test,O=C(CSCc1ccccc1)NCC1(O)CCCc2sccc21 +530775,O=C(CSCc1ccccc1)NCC1(O)CCCc2sccc21,392.09957,[M+FA]-,20.0,test,O=C(CSCc1ccccc1)NCC1(O)CCCc2sccc21 +530776,O=C(CSCc1ccccc1)NCC1(O)CCCc2sccc21,392.09957,[M+FA]-,15.0,test,O=C(CSCc1ccccc1)NCC1(O)CCCc2sccc21 +530777,O=C(CSCc1ccccc1)NCC1(O)CCCc2sccc21,392.09957,[M+FA]-,60.0,test,O=C(CSCc1ccccc1)NCC1(O)CCCc2sccc21 +530778,O=C(CSCc1ccccc1)NCC1(O)CCCc2sccc21,330.09809,[M+H-H2O]+,20.0,test,O=C(CSCc1ccccc1)NCC1(O)CCCc2sccc21 +530779,O=C(CSCc1ccccc1)NCC1(O)CCCc2sccc21,330.09809,[M+H-H2O]+,20.0,test,O=C(CSCc1ccccc1)NCC1(O)CCCc2sccc21 +530780,O=C(CSCc1ccccc1)NCC1(O)CCCc2sccc21,330.09809,[M+H-H2O]+,60.0,test,O=C(CSCc1ccccc1)NCC1(O)CCCc2sccc21 +530781,O=C(CSCc1ccccc1)NCC1(O)CCCc2sccc21,330.09809,[M+H-H2O]+,30.0,test,O=C(CSCc1ccccc1)NCC1(O)CCCc2sccc21 +530782,O=C(CSCc1ccccc1)NCC1(O)CCCc2sccc21,330.09809,[M+H-H2O]+,20.0,test,O=C(CSCc1ccccc1)NCC1(O)CCCc2sccc21 +530783,CCOc1ccccc1C(=O)N1CCSC(c2cccs2)CC1,348.10865,[M+H]+,20.0,test,CCOc1ccccc1C(=O)N1CCSC(c2cccs2)CC1 +530784,CCOc1ccccc1C(=O)N1CCSC(c2cccs2)CC1,348.10865,[M+H]+,20.0,test,CCOc1ccccc1C(=O)N1CCSC(c2cccs2)CC1 +530785,CCOc1ccccc1C(=O)N1CCSC(c2cccs2)CC1,348.10865,[M+H]+,60.0,test,CCOc1ccccc1C(=O)N1CCSC(c2cccs2)CC1 +530786,CCOc1ccccc1C(=O)N1CCSC(c2cccs2)CC1,348.10865,[M+H]+,15.0,test,CCOc1ccccc1C(=O)N1CCSC(c2cccs2)CC1 +530787,CCOc1ccccc1C(=O)N1CCSC(c2cccs2)CC1,348.10865,[M+H]+,20.0,test,CCOc1ccccc1C(=O)N1CCSC(c2cccs2)CC1 +530788,CCOc1ccccc1C(=O)N1CCSC(c2cccs2)CC1,348.10865,[M+H]+,60.0,test,CCOc1ccccc1C(=O)N1CCSC(c2cccs2)CC1 +530789,CCOc1ccccc1C(=O)N1CCSC(c2cccs2)CC1,348.10865,[M+H]+,20.0,test,CCOc1ccccc1C(=O)N1CCSC(c2cccs2)CC1 +530790,CCOc1ccccc1C(=O)N1CCSC(c2cccs2)CC1,348.10865,[M+H]+,15.0,test,CCOc1ccccc1C(=O)N1CCSC(c2cccs2)CC1 +530791,CN(C)CCSC1c2ccccc2CSc2ccccc21,316.11882,[M+H]+,20.0,test,CN(C)CCSC1c2ccccc2CSc2ccccc21 +530792,CN(C)CCSC1c2ccccc2CSc2ccccc21,316.11882,[M+H]+,20.0,test,CN(C)CCSC1c2ccccc2CSc2ccccc21 +530793,CN(C)CCSC1c2ccccc2CSc2ccccc21,316.11882,[M+H]+,60.0,test,CN(C)CCSC1c2ccccc2CSc2ccccc21 +530794,CN(C)CCSC1c2ccccc2CSc2ccccc21,316.11882,[M+H]+,15.0,test,CN(C)CCSC1c2ccccc2CSc2ccccc21 +530795,CN(C)CCSC1c2ccccc2CSc2ccccc21,316.11882,[M+H]+,20.0,test,CN(C)CCSC1c2ccccc2CSc2ccccc21 +530796,Cc1cnc(NC(=O)Nc2c(OC[C@@H]3CNCCO3)cc(C)c(Br)c2)cn1,434.08333,[M-H]-,20.0,test,Cc1cnc(NC(=O)Nc2cc(Br)c(C)cc2OC[C@@H]2CNCCO2)cn1 +530797,Cc1cnc(NC(=O)Nc2c(OC[C@@H]3CNCCO3)cc(C)c(Br)c2)cn1,434.08333,[M-H]-,20.0,test,Cc1cnc(NC(=O)Nc2cc(Br)c(C)cc2OC[C@@H]2CNCCO2)cn1 +530798,Cc1cnc(NC(=O)Nc2c(OC[C@@H]3CNCCO3)cc(C)c(Br)c2)cn1,434.08333,[M-H]-,15.0,test,Cc1cnc(NC(=O)Nc2cc(Br)c(C)cc2OC[C@@H]2CNCCO2)cn1 +530799,Cc1cnc(NC(=O)Nc2c(OC[C@@H]3CNCCO3)cc(C)c(Br)c2)cn1,436.09788,[M+H]+,20.0,test,Cc1cnc(NC(=O)Nc2cc(Br)c(C)cc2OC[C@@H]2CNCCO2)cn1 +530800,Cc1cnc(NC(=O)Nc2c(OC[C@@H]3CNCCO3)cc(C)c(Br)c2)cn1,436.09788,[M+H]+,20.0,test,Cc1cnc(NC(=O)Nc2cc(Br)c(C)cc2OC[C@@H]2CNCCO2)cn1 +530801,Cc1cnc(NC(=O)Nc2c(OC[C@@H]3CNCCO3)cc(C)c(Br)c2)cn1,436.09788,[M+H]+,60.0,test,Cc1cnc(NC(=O)Nc2cc(Br)c(C)cc2OC[C@@H]2CNCCO2)cn1 +530802,Cc1cnc(NC(=O)Nc2c(OC[C@@H]3CNCCO3)cc(C)c(Br)c2)cn1,436.09788,[M+H]+,15.0,test,Cc1cnc(NC(=O)Nc2cc(Br)c(C)cc2OC[C@@H]2CNCCO2)cn1 +530803,Cc1cnc(NC(=O)Nc2c(OC[C@@H]3CNCCO3)cc(C)c(Br)c2)cn1,436.09788,[M+H]+,20.0,test,Cc1cnc(NC(=O)Nc2cc(Br)c(C)cc2OC[C@@H]2CNCCO2)cn1 +530804,Cc1cnc(NC(=O)Nc2c(OC[C@@H]3CNCCO3)cc(C)c(Br)c2)cn1,436.09788,[M+H]+,60.0,test,Cc1cnc(NC(=O)Nc2cc(Br)c(C)cc2OC[C@@H]2CNCCO2)cn1 +530805,Cc1cnc(NC(=O)Nc2c(OC[C@@H]3CNCCO3)cc(C)c(Br)c2)cn1,436.09788,[M+H]+,15.0,test,Cc1cnc(NC(=O)Nc2cc(Br)c(C)cc2OC[C@@H]2CNCCO2)cn1 +530806,Cc1cnc(NC(=O)Nc2c(OC[C@@H]3CNCCO3)cc(C)c(Br)c2)cn1,436.09788,[M+H]+,20.0,test,Cc1cnc(NC(=O)Nc2cc(Br)c(C)cc2OC[C@@H]2CNCCO2)cn1 +530807,CCCCCC(C)OC(=O)COc1c2ncccc2c(Cl)cc1,336.1361,[M+H]+,20.0,test,CCCCCC(C)OC(=O)COc1ccc(Cl)c2cccnc12 +530808,CCCCCC(C)OC(=O)COc1c2ncccc2c(Cl)cc1,336.1361,[M+H]+,20.0,test,CCCCCC(C)OC(=O)COc1ccc(Cl)c2cccnc12 +530809,CCCCCC(C)OC(=O)COc1c2ncccc2c(Cl)cc1,336.1361,[M+H]+,60.0,test,CCCCCC(C)OC(=O)COc1ccc(Cl)c2cccnc12 +530810,CCCCCC(C)OC(=O)COc1c2ncccc2c(Cl)cc1,336.1361,[M+H]+,30.0,test,CCCCCC(C)OC(=O)COc1ccc(Cl)c2cccnc12 +530811,CCCCCC(C)OC(=O)COc1c2ncccc2c(Cl)cc1,336.1361,[M+H]+,20.0,test,CCCCCC(C)OC(=O)COc1ccc(Cl)c2cccnc12 +530812,CCCCCC(C)OC(=O)COc1c2ncccc2c(Cl)cc1,336.1361,[M+H]+,60.0,test,CCCCCC(C)OC(=O)COc1ccc(Cl)c2cccnc12 +530813,CCCCCC(C)OC(=O)COc1c2ncccc2c(Cl)cc1,336.1361,[M+H]+,30.0,test,CCCCCC(C)OC(=O)COc1ccc(Cl)c2cccnc12 +530814,CCCCCC(C)OC(=O)COc1c2ncccc2c(Cl)cc1,336.1361,[M+H]+,20.0,test,CCCCCC(C)OC(=O)COc1ccc(Cl)c2cccnc12 +530815,CCCCCC(C)OC(=O)COc1c2ncccc2c(Cl)cc1,358.11804,[M+Na]+,20.0,test,CCCCCC(C)OC(=O)COc1ccc(Cl)c2cccnc12 +530816,CCCCCC(C)OC(=O)COc1c2ncccc2c(Cl)cc1,358.11804,[M+Na]+,20.0,test,CCCCCC(C)OC(=O)COc1ccc(Cl)c2cccnc12 +530817,CCCCCC(C)OC(=O)COc1c2ncccc2c(Cl)cc1,358.11804,[M+Na]+,30.0,test,CCCCCC(C)OC(=O)COc1ccc(Cl)c2cccnc12 +530818,CCCCCC(C)OC(=O)COc1c2ncccc2c(Cl)cc1,358.11804,[M+Na]+,20.0,test,CCCCCC(C)OC(=O)COc1ccc(Cl)c2cccnc12 +530819,CCOc1c(CNCC(O)c2ccccc2)cc(Cl)cc1OC,336.1361,[M+H]+,20.0,test,CCOc1c(CNCC(O)c2ccccc2)cc(Cl)cc1OC +530820,CCOc1c(CNCC(O)c2ccccc2)cc(Cl)cc1OC,336.1361,[M+H]+,20.0,test,CCOc1c(CNCC(O)c2ccccc2)cc(Cl)cc1OC +530821,CCOc1c(CNCC(O)c2ccccc2)cc(Cl)cc1OC,336.1361,[M+H]+,60.0,test,CCOc1c(CNCC(O)c2ccccc2)cc(Cl)cc1OC +530822,CCOc1c(CNCC(O)c2ccccc2)cc(Cl)cc1OC,336.1361,[M+H]+,30.0,test,CCOc1c(CNCC(O)c2ccccc2)cc(Cl)cc1OC +530823,CCOc1c(CNCC(O)c2ccccc2)cc(Cl)cc1OC,336.1361,[M+H]+,20.0,test,CCOc1c(CNCC(O)c2ccccc2)cc(Cl)cc1OC +530824,CCOc1c(CNCC(O)c2ccccc2)cc(Cl)cc1OC,336.1361,[M+H]+,60.0,test,CCOc1c(CNCC(O)c2ccccc2)cc(Cl)cc1OC +530825,CCOc1c(CNCC(O)c2ccccc2)cc(Cl)cc1OC,336.1361,[M+H]+,30.0,test,CCOc1c(CNCC(O)c2ccccc2)cc(Cl)cc1OC +530826,CCOc1c(CNCC(O)c2ccccc2)cc(Cl)cc1OC,336.1361,[M+H]+,20.0,test,CCOc1c(CNCC(O)c2ccccc2)cc(Cl)cc1OC +530827,CCOc1c(CNCC(O)c2ccccc2)cc(Cl)cc1OC,318.12554,[M+H-H2O]+,20.0,test,CCOc1c(CNCC(O)c2ccccc2)cc(Cl)cc1OC +530828,CCOc1c(CNCC(O)c2ccccc2)cc(Cl)cc1OC,318.12554,[M+H-H2O]+,20.0,test,CCOc1c(CNCC(O)c2ccccc2)cc(Cl)cc1OC +530829,CCOc1c(CNCC(O)c2ccccc2)cc(Cl)cc1OC,336.1361,[M+H]+,20.0,test,CCOc1c(CNCC(O)c2ccccc2)cc(Cl)cc1OC +530830,CCOc1c(CNCC(O)c2ccccc2)cc(Cl)cc1OC,336.1361,[M+H]+,20.0,test,CCOc1c(CNCC(O)c2ccccc2)cc(Cl)cc1OC +530831,CCOc1c(CNCC(O)c2ccccc2)cc(Cl)cc1OC,336.1361,[M+H]+,60.0,test,CCOc1c(CNCC(O)c2ccccc2)cc(Cl)cc1OC +530832,CCOc1c(CNCC(O)c2ccccc2)cc(Cl)cc1OC,336.1361,[M+H]+,30.0,test,CCOc1c(CNCC(O)c2ccccc2)cc(Cl)cc1OC +530833,CCOc1c(CNCC(O)c2ccccc2)cc(Cl)cc1OC,336.1361,[M+H]+,20.0,test,CCOc1c(CNCC(O)c2ccccc2)cc(Cl)cc1OC +530834,CCOc1c(CNCC(O)c2ccccc2)cc(Cl)cc1OC,336.1361,[M+H]+,60.0,test,CCOc1c(CNCC(O)c2ccccc2)cc(Cl)cc1OC +530835,CCOc1c(CNCC(O)c2ccccc2)cc(Cl)cc1OC,336.1361,[M+H]+,30.0,test,CCOc1c(CNCC(O)c2ccccc2)cc(Cl)cc1OC +530836,CCOc1c(CNCC(O)c2ccccc2)cc(Cl)cc1OC,336.1361,[M+H]+,20.0,test,CCOc1c(CNCC(O)c2ccccc2)cc(Cl)cc1OC +530837,CC(=O)N1CCN(CCOCc2nn(-c3cc(F)c(F)cc3)cc2)CC1,365.17836,[M+H]+,20.0,test,CC(=O)N1CCN(CCOCc2ccn(-c3ccc(F)c(F)c3)n2)CC1 +530838,CC(=O)N1CCN(CCOCc2nn(-c3cc(F)c(F)cc3)cc2)CC1,365.17836,[M+H]+,20.0,test,CC(=O)N1CCN(CCOCc2ccn(-c3ccc(F)c(F)c3)n2)CC1 +530839,CC(=O)N1CCN(CCOCc2nn(-c3cc(F)c(F)cc3)cc2)CC1,365.17836,[M+H]+,60.0,test,CC(=O)N1CCN(CCOCc2ccn(-c3ccc(F)c(F)c3)n2)CC1 +530840,CC(=O)N1CCN(CCOCc2nn(-c3cc(F)c(F)cc3)cc2)CC1,365.17836,[M+H]+,15.0,test,CC(=O)N1CCN(CCOCc2ccn(-c3ccc(F)c(F)c3)n2)CC1 +530841,CC(=O)N1CCN(CCOCc2nn(-c3cc(F)c(F)cc3)cc2)CC1,365.17836,[M+H]+,20.0,test,CC(=O)N1CCN(CCOCc2ccn(-c3ccc(F)c(F)c3)n2)CC1 +530842,O=S(=O)(c1cc(-c2cc(C(F)(F)F)on2)cs1)N1CCN(C2CCCCC2)CC1,450.11274,[M+H]+,20.0,test,O=S(=O)(c1cc(-c2cc(C(F)(F)F)on2)cs1)N1CCN(C2CCCCC2)CC1 +530843,O=S(=O)(c1cc(-c2cc(C(F)(F)F)on2)cs1)N1CCN(C2CCCCC2)CC1,450.11274,[M+H]+,20.0,test,O=S(=O)(c1cc(-c2cc(C(F)(F)F)on2)cs1)N1CCN(C2CCCCC2)CC1 +530844,O=S(=O)(c1cc(-c2cc(C(F)(F)F)on2)cs1)N1CCN(C2CCCCC2)CC1,450.11274,[M+H]+,45.0,test,O=S(=O)(c1cc(-c2cc(C(F)(F)F)on2)cs1)N1CCN(C2CCCCC2)CC1 +530845,O=S(=O)(c1cc(-c2cc(C(F)(F)F)on2)cs1)N1CCN(C2CCCCC2)CC1,450.11274,[M+H]+,60.0,test,O=S(=O)(c1cc(-c2cc(C(F)(F)F)on2)cs1)N1CCN(C2CCCCC2)CC1 +530846,O=S(=O)(c1cc(-c2cc(C(F)(F)F)on2)cs1)N1CCN(C2CCCCC2)CC1,450.11274,[M+H]+,20.0,test,O=S(=O)(c1cc(-c2cc(C(F)(F)F)on2)cs1)N1CCN(C2CCCCC2)CC1 +530847,O=S(=O)(c1cc(-c2cc(C(F)(F)F)on2)cs1)N1CCN(C2CCCCC2)CC1,450.11274,[M+H]+,45.0,test,O=S(=O)(c1cc(-c2cc(C(F)(F)F)on2)cs1)N1CCN(C2CCCCC2)CC1 +530848,O=S(=O)(c1cc(-c2cc(C(F)(F)F)on2)cs1)N1CCN(C2CCCCC2)CC1,450.11274,[M+H]+,60.0,test,O=S(=O)(c1cc(-c2cc(C(F)(F)F)on2)cs1)N1CCN(C2CCCCC2)CC1 +530849,O=S(=O)(c1cc(-c2cc(C(F)(F)F)on2)cs1)N1CCN(C2CCCCC2)CC1,450.11274,[M+H]+,20.0,test,O=S(=O)(c1cc(-c2cc(C(F)(F)F)on2)cs1)N1CCN(C2CCCCC2)CC1 +530850,CS(=O)(=O)c1ccc([C@@H](CC2CCCC2)C(=O)Nc2nccs2)cc1,377.09991,[M-H]-,20.0,test,CS(=O)(=O)c1ccc([C@@H](CC2CCCC2)C(=O)Nc2nccs2)cc1 +530851,CS(=O)(=O)c1ccc([C@@H](CC2CCCC2)C(=O)Nc2nccs2)cc1,377.09991,[M-H]-,20.0,test,CS(=O)(=O)c1ccc([C@@H](CC2CCCC2)C(=O)Nc2nccs2)cc1 +530852,CS(=O)(=O)c1ccc([C@@H](CC2CCCC2)C(=O)Nc2nccs2)cc1,377.09991,[M-H]-,60.0,test,CS(=O)(=O)c1ccc([C@@H](CC2CCCC2)C(=O)Nc2nccs2)cc1 +530853,CS(=O)(=O)c1ccc([C@@H](CC2CCCC2)C(=O)Nc2nccs2)cc1,377.09991,[M-H]-,30.0,test,CS(=O)(=O)c1ccc([C@@H](CC2CCCC2)C(=O)Nc2nccs2)cc1 +530854,CS(=O)(=O)c1ccc([C@@H](CC2CCCC2)C(=O)Nc2nccs2)cc1,377.09991,[M-H]-,20.0,test,CS(=O)(=O)c1ccc([C@@H](CC2CCCC2)C(=O)Nc2nccs2)cc1 +530855,CS(=O)(=O)c1ccc([C@@H](CC2CCCC2)C(=O)Nc2nccs2)cc1,379.11446,[M+H]+,20.0,test,CS(=O)(=O)c1ccc([C@@H](CC2CCCC2)C(=O)Nc2nccs2)cc1 +530856,CS(=O)(=O)c1ccc([C@@H](CC2CCCC2)C(=O)Nc2nccs2)cc1,379.11446,[M+H]+,20.0,test,CS(=O)(=O)c1ccc([C@@H](CC2CCCC2)C(=O)Nc2nccs2)cc1 +530857,CS(=O)(=O)c1ccc([C@@H](CC2CCCC2)C(=O)Nc2nccs2)cc1,379.11446,[M+H]+,60.0,test,CS(=O)(=O)c1ccc([C@@H](CC2CCCC2)C(=O)Nc2nccs2)cc1 +530858,CS(=O)(=O)c1ccc([C@@H](CC2CCCC2)C(=O)Nc2nccs2)cc1,379.11446,[M+H]+,30.0,test,CS(=O)(=O)c1ccc([C@@H](CC2CCCC2)C(=O)Nc2nccs2)cc1 +530859,CS(=O)(=O)c1ccc([C@@H](CC2CCCC2)C(=O)Nc2nccs2)cc1,379.11446,[M+H]+,20.0,test,CS(=O)(=O)c1ccc([C@@H](CC2CCCC2)C(=O)Nc2nccs2)cc1 +530860,CS(=O)(=O)c1ccc([C@@H](CC2CCCC2)C(=O)Nc2nccs2)cc1,379.11446,[M+H]+,60.0,test,CS(=O)(=O)c1ccc([C@@H](CC2CCCC2)C(=O)Nc2nccs2)cc1 +530861,CS(=O)(=O)c1ccc([C@@H](CC2CCCC2)C(=O)Nc2nccs2)cc1,379.11446,[M+H]+,30.0,test,CS(=O)(=O)c1ccc([C@@H](CC2CCCC2)C(=O)Nc2nccs2)cc1 +530862,CS(=O)(=O)c1ccc([C@@H](CC2CCCC2)C(=O)Nc2nccs2)cc1,379.11446,[M+H]+,20.0,test,CS(=O)(=O)c1ccc([C@@H](CC2CCCC2)C(=O)Nc2nccs2)cc1 +530863,CC1=C(C(=O)N2CCN(S(=O)(=O)c3ccc(C(=O)O)cc3)CC2)CCC1,377.11767,[M-H]-,20.0,test,CC1=C(C(=O)N2CCN(S(=O)(=O)c3ccc(C(=O)O)cc3)CC2)CCC1 +530864,CC1=C(C(=O)N2CCN(S(=O)(=O)c3ccc(C(=O)O)cc3)CC2)CCC1,377.11767,[M-H]-,20.0,test,CC1=C(C(=O)N2CCN(S(=O)(=O)c3ccc(C(=O)O)cc3)CC2)CCC1 +530865,CC1=C(C(=O)N2CCN(S(=O)(=O)c3ccc(C(=O)O)cc3)CC2)CCC1,377.11767,[M-H]-,60.0,test,CC1=C(C(=O)N2CCN(S(=O)(=O)c3ccc(C(=O)O)cc3)CC2)CCC1 +530866,CC1=C(C(=O)N2CCN(S(=O)(=O)c3ccc(C(=O)O)cc3)CC2)CCC1,377.11767,[M-H]-,30.0,test,CC1=C(C(=O)N2CCN(S(=O)(=O)c3ccc(C(=O)O)cc3)CC2)CCC1 +530867,CC1=C(C(=O)N2CCN(S(=O)(=O)c3ccc(C(=O)O)cc3)CC2)CCC1,377.11767,[M-H]-,20.0,test,CC1=C(C(=O)N2CCN(S(=O)(=O)c3ccc(C(=O)O)cc3)CC2)CCC1 +530868,CC1=C(C(=O)N2CCN(S(=O)(=O)c3ccc(C(=O)O)cc3)CC2)CCC1,377.11767,[M-H]-,60.0,test,CC1=C(C(=O)N2CCN(S(=O)(=O)c3ccc(C(=O)O)cc3)CC2)CCC1 +530869,CC1=C(C(=O)N2CCN(S(=O)(=O)c3ccc(C(=O)O)cc3)CC2)CCC1,377.11767,[M-H]-,30.0,test,CC1=C(C(=O)N2CCN(S(=O)(=O)c3ccc(C(=O)O)cc3)CC2)CCC1 +530870,CC1=C(C(=O)N2CCN(S(=O)(=O)c3ccc(C(=O)O)cc3)CC2)CCC1,377.11767,[M-H]-,20.0,test,CC1=C(C(=O)N2CCN(S(=O)(=O)c3ccc(C(=O)O)cc3)CC2)CCC1 +530871,O=C(NS(=O)(=O)c1cc2c(cc1)OCC2)C1CCN(C(=O)C2CC2)CC1,377.11767,[M-H]-,20.0,test,O=C(NS(=O)(=O)c1ccc2c(c1)CCO2)C1CCN(C(=O)C2CC2)CC1 +530872,O=C(NS(=O)(=O)c1cc2c(cc1)OCC2)C1CCN(C(=O)C2CC2)CC1,377.11767,[M-H]-,20.0,test,O=C(NS(=O)(=O)c1ccc2c(c1)CCO2)C1CCN(C(=O)C2CC2)CC1 +530873,O=C(NS(=O)(=O)c1cc2c(cc1)OCC2)C1CCN(C(=O)C2CC2)CC1,377.11767,[M-H]-,60.0,test,O=C(NS(=O)(=O)c1ccc2c(c1)CCO2)C1CCN(C(=O)C2CC2)CC1 +530874,O=C(NS(=O)(=O)c1cc2c(cc1)OCC2)C1CCN(C(=O)C2CC2)CC1,377.11767,[M-H]-,20.0,test,O=C(NS(=O)(=O)c1ccc2c(c1)CCO2)C1CCN(C(=O)C2CC2)CC1 +530875,O=C(NS(=O)(=O)c1cc2c(cc1)OCC2)C1CCN(C(=O)C2CC2)CC1,377.11767,[M-H]-,60.0,test,O=C(NS(=O)(=O)c1ccc2c(c1)CCO2)C1CCN(C(=O)C2CC2)CC1 +530876,CC(C)(CNC(=O)CCNS(=O)(=O)c1cc2ccccc2cc1)C(=O)O,377.11767,[M-H]-,20.0,test,CC(C)(CNC(=O)CCNS(=O)(=O)c1ccc2ccccc2c1)C(=O)O +530877,CC(C)(CNC(=O)CCNS(=O)(=O)c1cc2ccccc2cc1)C(=O)O,377.11767,[M-H]-,20.0,test,CC(C)(CNC(=O)CCNS(=O)(=O)c1ccc2ccccc2c1)C(=O)O +530878,CC(C)(CNC(=O)CCNS(=O)(=O)c1cc2ccccc2cc1)C(=O)O,377.11767,[M-H]-,60.0,test,CC(C)(CNC(=O)CCNS(=O)(=O)c1ccc2ccccc2c1)C(=O)O +530879,CC(C)(CNC(=O)CCNS(=O)(=O)c1cc2ccccc2cc1)C(=O)O,377.11767,[M-H]-,30.0,test,CC(C)(CNC(=O)CCNS(=O)(=O)c1ccc2ccccc2c1)C(=O)O +530880,CC(C)(CNC(=O)CCNS(=O)(=O)c1cc2ccccc2cc1)C(=O)O,377.11767,[M-H]-,20.0,test,CC(C)(CNC(=O)CCNS(=O)(=O)c1ccc2ccccc2c1)C(=O)O +530881,CC(C)(CNC(=O)CCNS(=O)(=O)c1cc2ccccc2cc1)C(=O)O,377.11767,[M-H]-,60.0,test,CC(C)(CNC(=O)CCNS(=O)(=O)c1ccc2ccccc2c1)C(=O)O +530882,CC(C)(CNC(=O)CCNS(=O)(=O)c1cc2ccccc2cc1)C(=O)O,377.11767,[M-H]-,30.0,test,CC(C)(CNC(=O)CCNS(=O)(=O)c1ccc2ccccc2c1)C(=O)O +530883,CC(C)(CNC(=O)CCNS(=O)(=O)c1cc2ccccc2cc1)C(=O)O,377.11767,[M-H]-,20.0,test,CC(C)(CNC(=O)CCNS(=O)(=O)c1ccc2ccccc2c1)C(=O)O +530884,CC(C)(CNC(=O)CCNS(=O)(=O)c1cc2ccccc2cc1)C(=O)O,361.12166,[M+H-H2O]+,20.0,test,CC(C)(CNC(=O)CCNS(=O)(=O)c1ccc2ccccc2c1)C(=O)O +530885,CC(C)(CNC(=O)CCNS(=O)(=O)c1cc2ccccc2cc1)C(=O)O,361.12166,[M+H-H2O]+,20.0,test,CC(C)(CNC(=O)CCNS(=O)(=O)c1ccc2ccccc2c1)C(=O)O +530886,CC(C)(CNC(=O)CCNS(=O)(=O)c1cc2ccccc2cc1)C(=O)O,361.12166,[M+H-H2O]+,60.0,test,CC(C)(CNC(=O)CCNS(=O)(=O)c1ccc2ccccc2c1)C(=O)O +530887,CC(C)(CNC(=O)CCNS(=O)(=O)c1cc2ccccc2cc1)C(=O)O,361.12166,[M+H-H2O]+,30.0,test,CC(C)(CNC(=O)CCNS(=O)(=O)c1ccc2ccccc2c1)C(=O)O +530888,CC(C)(CNC(=O)CCNS(=O)(=O)c1cc2ccccc2cc1)C(=O)O,361.12166,[M+H-H2O]+,20.0,test,CC(C)(CNC(=O)CCNS(=O)(=O)c1ccc2ccccc2c1)C(=O)O +530889,CC(C)(CNC(=O)CCNS(=O)(=O)c1cc2ccccc2cc1)C(=O)O,379.13222,[M+H]+,20.0,test,CC(C)(CNC(=O)CCNS(=O)(=O)c1ccc2ccccc2c1)C(=O)O +530890,CC(C)(CNC(=O)CCNS(=O)(=O)c1cc2ccccc2cc1)C(=O)O,379.13222,[M+H]+,20.0,test,CC(C)(CNC(=O)CCNS(=O)(=O)c1ccc2ccccc2c1)C(=O)O +530891,CC(C)(CNC(=O)CCNS(=O)(=O)c1cc2ccccc2cc1)C(=O)O,379.13222,[M+H]+,60.0,test,CC(C)(CNC(=O)CCNS(=O)(=O)c1ccc2ccccc2c1)C(=O)O +530892,CC(C)(CNC(=O)CCNS(=O)(=O)c1cc2ccccc2cc1)C(=O)O,379.13222,[M+H]+,15.0,test,CC(C)(CNC(=O)CCNS(=O)(=O)c1ccc2ccccc2c1)C(=O)O +530893,CC(C)(CNC(=O)CCNS(=O)(=O)c1cc2ccccc2cc1)C(=O)O,379.13222,[M+H]+,20.0,test,CC(C)(CNC(=O)CCNS(=O)(=O)c1ccc2ccccc2c1)C(=O)O +530894,CC1=C(C(=O)N2CCN(S(=O)(=O)c3ccc(C(=O)O)cc3)CC2)CCC1,379.13222,[M+H]+,20.0,test,CC1=C(C(=O)N2CCN(S(=O)(=O)c3ccc(C(=O)O)cc3)CC2)CCC1 +530895,CC1=C(C(=O)N2CCN(S(=O)(=O)c3ccc(C(=O)O)cc3)CC2)CCC1,379.13222,[M+H]+,20.0,test,CC1=C(C(=O)N2CCN(S(=O)(=O)c3ccc(C(=O)O)cc3)CC2)CCC1 +530896,CC1=C(C(=O)N2CCN(S(=O)(=O)c3ccc(C(=O)O)cc3)CC2)CCC1,379.13222,[M+H]+,60.0,test,CC1=C(C(=O)N2CCN(S(=O)(=O)c3ccc(C(=O)O)cc3)CC2)CCC1 +530897,CC1=C(C(=O)N2CCN(S(=O)(=O)c3ccc(C(=O)O)cc3)CC2)CCC1,379.13222,[M+H]+,15.0,test,CC1=C(C(=O)N2CCN(S(=O)(=O)c3ccc(C(=O)O)cc3)CC2)CCC1 +530898,CC1=C(C(=O)N2CCN(S(=O)(=O)c3ccc(C(=O)O)cc3)CC2)CCC1,379.13222,[M+H]+,20.0,test,CC1=C(C(=O)N2CCN(S(=O)(=O)c3ccc(C(=O)O)cc3)CC2)CCC1 +530899,O=C(NS(=O)(=O)c1cc2c(cc1)OCC2)C1CCN(C(=O)C2CC2)CC1,379.13222,[M+H]+,20.0,test,O=C(NS(=O)(=O)c1ccc2c(c1)CCO2)C1CCN(C(=O)C2CC2)CC1 +530900,O=C(NS(=O)(=O)c1cc2c(cc1)OCC2)C1CCN(C(=O)C2CC2)CC1,379.13222,[M+H]+,20.0,test,O=C(NS(=O)(=O)c1ccc2c(c1)CCO2)C1CCN(C(=O)C2CC2)CC1 +530901,O=C(NS(=O)(=O)c1cc2c(cc1)OCC2)C1CCN(C(=O)C2CC2)CC1,379.13222,[M+H]+,60.0,test,O=C(NS(=O)(=O)c1ccc2c(c1)CCO2)C1CCN(C(=O)C2CC2)CC1 +530902,O=C(NS(=O)(=O)c1cc2c(cc1)OCC2)C1CCN(C(=O)C2CC2)CC1,379.13222,[M+H]+,30.0,test,O=C(NS(=O)(=O)c1ccc2c(c1)CCO2)C1CCN(C(=O)C2CC2)CC1 +530903,O=C(NS(=O)(=O)c1cc2c(cc1)OCC2)C1CCN(C(=O)C2CC2)CC1,379.13222,[M+H]+,20.0,test,O=C(NS(=O)(=O)c1ccc2c(c1)CCO2)C1CCN(C(=O)C2CC2)CC1 +530904,c1ccc(-c2cnc(NC3CCN(C4CC4)CC3)cn2)cc1,295.19172,[M+H]+,20.0,test,c1ccc(-c2cnc(NC3CCN(C4CC4)CC3)cn2)cc1 +530905,c1ccc(-c2cnc(NC3CCN(C4CC4)CC3)cn2)cc1,295.19172,[M+H]+,20.0,test,c1ccc(-c2cnc(NC3CCN(C4CC4)CC3)cn2)cc1 +530906,c1ccc(-c2cnc(NC3CCN(C4CC4)CC3)cn2)cc1,295.19172,[M+H]+,60.0,test,c1ccc(-c2cnc(NC3CCN(C4CC4)CC3)cn2)cc1 +530907,c1ccc(-c2cnc(NC3CCN(C4CC4)CC3)cn2)cc1,295.19172,[M+H]+,30.0,test,c1ccc(-c2cnc(NC3CCN(C4CC4)CC3)cn2)cc1 +530908,c1ccc(-c2cnc(NC3CCN(C4CC4)CC3)cn2)cc1,295.19172,[M+H]+,20.0,test,c1ccc(-c2cnc(NC3CCN(C4CC4)CC3)cn2)cc1 +530909,c1ccc(-c2cnc(NC3CCN(C4CC4)CC3)cn2)cc1,295.19172,[M+H]+,60.0,test,c1ccc(-c2cnc(NC3CCN(C4CC4)CC3)cn2)cc1 +530910,c1ccc(-c2cnc(NC3CCN(C4CC4)CC3)cn2)cc1,295.19172,[M+H]+,30.0,test,c1ccc(-c2cnc(NC3CCN(C4CC4)CC3)cn2)cc1 +530911,c1ccc(-c2cnc(NC3CCN(C4CC4)CC3)cn2)cc1,295.19172,[M+H]+,20.0,test,c1ccc(-c2cnc(NC3CCN(C4CC4)CC3)cn2)cc1 +530912,CC(C)CC(=O)Nc1nc2cc3c(cc2s1)nc(NC(=O)CC(C)C)s3,389.11114,[M-H]-,20.0,test,CC(C)CC(=O)Nc1nc2cc3sc(NC(=O)CC(C)C)nc3cc2s1 +530913,CC(C)CC(=O)Nc1nc2cc3c(cc2s1)nc(NC(=O)CC(C)C)s3,389.11114,[M-H]-,20.0,test,CC(C)CC(=O)Nc1nc2cc3sc(NC(=O)CC(C)C)nc3cc2s1 +530914,CC(C)CC(=O)Nc1nc2cc3c(cc2s1)nc(NC(=O)CC(C)C)s3,389.11114,[M-H]-,60.0,test,CC(C)CC(=O)Nc1nc2cc3sc(NC(=O)CC(C)C)nc3cc2s1 +530915,CC(C)CC(=O)Nc1nc2cc3c(cc2s1)nc(NC(=O)CC(C)C)s3,389.11114,[M-H]-,20.0,test,CC(C)CC(=O)Nc1nc2cc3sc(NC(=O)CC(C)C)nc3cc2s1 +530916,CC(C)CC(=O)Nc1nc2cc3c(cc2s1)nc(NC(=O)CC(C)C)s3,389.11114,[M-H]-,45.0,test,CC(C)CC(=O)Nc1nc2cc3sc(NC(=O)CC(C)C)nc3cc2s1 +530917,CC(C)CC(=O)Nc1nc2cc3c(cc2s1)nc(NC(=O)CC(C)C)s3,391.12569,[M+H]+,20.0,test,CC(C)CC(=O)Nc1nc2cc3sc(NC(=O)CC(C)C)nc3cc2s1 +530918,CC(C)CC(=O)Nc1nc2cc3c(cc2s1)nc(NC(=O)CC(C)C)s3,391.12569,[M+H]+,20.0,test,CC(C)CC(=O)Nc1nc2cc3sc(NC(=O)CC(C)C)nc3cc2s1 +530919,CC(C)CC(=O)Nc1nc2cc3c(cc2s1)nc(NC(=O)CC(C)C)s3,391.12569,[M+H]+,60.0,test,CC(C)CC(=O)Nc1nc2cc3sc(NC(=O)CC(C)C)nc3cc2s1 +530920,CC(C)CC(=O)Nc1nc2cc3c(cc2s1)nc(NC(=O)CC(C)C)s3,391.12569,[M+H]+,30.0,test,CC(C)CC(=O)Nc1nc2cc3sc(NC(=O)CC(C)C)nc3cc2s1 +530921,CC(C)CC(=O)Nc1nc2cc3c(cc2s1)nc(NC(=O)CC(C)C)s3,391.12569,[M+H]+,20.0,test,CC(C)CC(=O)Nc1nc2cc3sc(NC(=O)CC(C)C)nc3cc2s1 +530922,CC(C)CC(=O)Nc1nc2cc3c(cc2s1)nc(NC(=O)CC(C)C)s3,391.12569,[M+H]+,60.0,test,CC(C)CC(=O)Nc1nc2cc3sc(NC(=O)CC(C)C)nc3cc2s1 +530923,CC(C)CC(=O)Nc1nc2cc3c(cc2s1)nc(NC(=O)CC(C)C)s3,391.12569,[M+H]+,30.0,test,CC(C)CC(=O)Nc1nc2cc3sc(NC(=O)CC(C)C)nc3cc2s1 +530924,CC(C)CC(=O)Nc1nc2cc3c(cc2s1)nc(NC(=O)CC(C)C)s3,391.12569,[M+H]+,20.0,test,CC(C)CC(=O)Nc1nc2cc3sc(NC(=O)CC(C)C)nc3cc2s1 +530925,CC1CCN(c2nc(Nc3ccccc3)c3cnn(C)c3n2)CC1,323.19787,[M+H]+,20.0,test,CC1CCN(c2nc(Nc3ccccc3)c3cnn(C)c3n2)CC1 +530926,CC1CCN(c2nc(Nc3ccccc3)c3cnn(C)c3n2)CC1,323.19787,[M+H]+,20.0,test,CC1CCN(c2nc(Nc3ccccc3)c3cnn(C)c3n2)CC1 +530927,CC1CCN(c2nc(Nc3ccccc3)c3cnn(C)c3n2)CC1,323.19787,[M+H]+,60.0,test,CC1CCN(c2nc(Nc3ccccc3)c3cnn(C)c3n2)CC1 +530928,CC1CCN(c2nc(Nc3ccccc3)c3cnn(C)c3n2)CC1,323.19787,[M+H]+,20.0,test,CC1CCN(c2nc(Nc3ccccc3)c3cnn(C)c3n2)CC1 +530929,CC1CCN(c2nc(Nc3ccccc3)c3cnn(C)c3n2)CC1,323.19787,[M+H]+,60.0,test,CC1CCN(c2nc(Nc3ccccc3)c3cnn(C)c3n2)CC1 +530930,CC1CCN(c2nc(Nc3ccccc3)c3cnn(C)c3n2)CC1,323.19787,[M+H]+,20.0,test,CC1CCN(c2nc(Nc3ccccc3)c3cnn(C)c3n2)CC1 +530931,CC1CCN(c2nc(Nc3ccccc3)c3cnn(C)c3n2)CC1,345.17981,[M+Na]+,20.0,test,CC1CCN(c2nc(Nc3ccccc3)c3cnn(C)c3n2)CC1 +530932,CC1CCN(c2nc(Nc3ccccc3)c3cnn(C)c3n2)CC1,345.17981,[M+Na]+,20.0,test,CC1CCN(c2nc(Nc3ccccc3)c3cnn(C)c3n2)CC1 +530933,CC1CCN(c2nc(Nc3ccccc3)c3cnn(C)c3n2)CC1,345.17981,[M+Na]+,60.0,test,CC1CCN(c2nc(Nc3ccccc3)c3cnn(C)c3n2)CC1 +530934,CC1CCN(c2nc(Nc3ccccc3)c3cnn(C)c3n2)CC1,345.17981,[M+Na]+,20.0,test,CC1CCN(c2nc(Nc3ccccc3)c3cnn(C)c3n2)CC1 +530935,CC1CCN(c2nc(Nc3ccccc3)c3cnn(C)c3n2)CC1,345.17981,[M+Na]+,45.0,test,CC1CCN(c2nc(Nc3ccccc3)c3cnn(C)c3n2)CC1 +530936,CC1CCN(c2nc(Nc3ccccc3)c3cnn(C)c3n2)CC1,345.17981,[M+Na]+,60.0,test,CC1CCN(c2nc(Nc3ccccc3)c3cnn(C)c3n2)CC1 +530937,CC1CCN(c2nc(Nc3ccccc3)c3cnn(C)c3n2)CC1,345.17981,[M+Na]+,20.0,test,CC1CCN(c2nc(Nc3ccccc3)c3cnn(C)c3n2)CC1 +530938,CC1CCN(c2nc(Nc3ccccc3)c3cnn(C)c3n2)CC1,345.17981,[M+Na]+,45.0,test,CC1CCN(c2nc(Nc3ccccc3)c3cnn(C)c3n2)CC1 +530939,CC(C)(C)c1ccc(N2CCN(c3ccc(C#N)nc3)CC2)nn1,323.19787,[M+H]+,20.0,test,CC(C)(C)c1ccc(N2CCN(c3ccc(C#N)nc3)CC2)nn1 +530940,CC(C)(C)c1ccc(N2CCN(c3ccc(C#N)nc3)CC2)nn1,323.19787,[M+H]+,20.0,test,CC(C)(C)c1ccc(N2CCN(c3ccc(C#N)nc3)CC2)nn1 +530941,CC(C)(C)c1ccc(N2CCN(c3ccc(C#N)nc3)CC2)nn1,323.19787,[M+H]+,60.0,test,CC(C)(C)c1ccc(N2CCN(c3ccc(C#N)nc3)CC2)nn1 +530942,CC(C)(C)c1ccc(N2CCN(c3ccc(C#N)nc3)CC2)nn1,323.19787,[M+H]+,20.0,test,CC(C)(C)c1ccc(N2CCN(c3ccc(C#N)nc3)CC2)nn1 +530943,CC(C)(C)c1ccc(N2CCN(c3ccc(C#N)nc3)CC2)nn1,323.19787,[M+H]+,60.0,test,CC(C)(C)c1ccc(N2CCN(c3ccc(C#N)nc3)CC2)nn1 +530944,CN(C)c1ccc(N2CCN(Cc3ccc(C#N)cc3)CC2)nn1,323.19787,[M+H]+,20.0,test,CN(C)c1ccc(N2CCN(Cc3ccc(C#N)cc3)CC2)nn1 +530945,CN(C)c1ccc(N2CCN(Cc3ccc(C#N)cc3)CC2)nn1,323.19787,[M+H]+,20.0,test,CN(C)c1ccc(N2CCN(Cc3ccc(C#N)cc3)CC2)nn1 +530946,CN(C)c1ccc(N2CCN(Cc3ccc(C#N)cc3)CC2)nn1,323.19787,[M+H]+,45.0,test,CN(C)c1ccc(N2CCN(Cc3ccc(C#N)cc3)CC2)nn1 +530947,CN(C)c1ccc(N2CCN(Cc3ccc(C#N)cc3)CC2)nn1,323.19787,[M+H]+,60.0,test,CN(C)c1ccc(N2CCN(Cc3ccc(C#N)cc3)CC2)nn1 +530948,CN(C)c1ccc(N2CCN(Cc3ccc(C#N)cc3)CC2)nn1,323.19787,[M+H]+,20.0,test,CN(C)c1ccc(N2CCN(Cc3ccc(C#N)cc3)CC2)nn1 +530949,CN(C)c1ccc(N2CCN(Cc3ccc(C#N)cc3)CC2)nn1,323.19787,[M+H]+,45.0,test,CN(C)c1ccc(N2CCN(Cc3ccc(C#N)cc3)CC2)nn1 +530950,CN(C)c1ccc(N2CCN(Cc3ccc(C#N)cc3)CC2)nn1,323.19787,[M+H]+,60.0,test,CN(C)c1ccc(N2CCN(Cc3ccc(C#N)cc3)CC2)nn1 +530951,CN(C)c1ccc(N2CCN(Cc3ccc(C#N)cc3)CC2)nn1,323.19787,[M+H]+,20.0,test,CN(C)c1ccc(N2CCN(Cc3ccc(C#N)cc3)CC2)nn1 +530952,Cc1cccc(N2CCN(c3nccn4c(C)nnc34)CC2)c1C,323.19787,[M+H]+,20.0,test,Cc1cccc(N2CCN(c3nccn4c(C)nnc34)CC2)c1C +530953,Cc1cccc(N2CCN(c3nccn4c(C)nnc34)CC2)c1C,323.19787,[M+H]+,20.0,test,Cc1cccc(N2CCN(c3nccn4c(C)nnc34)CC2)c1C +530954,Cc1cccc(N2CCN(c3nccn4c(C)nnc34)CC2)c1C,323.19787,[M+H]+,60.0,test,Cc1cccc(N2CCN(c3nccn4c(C)nnc34)CC2)c1C +530955,Cc1cccc(N2CCN(c3nccn4c(C)nnc34)CC2)c1C,323.19787,[M+H]+,30.0,test,Cc1cccc(N2CCN(c3nccn4c(C)nnc34)CC2)c1C +530956,Cc1cccc(N2CCN(c3nccn4c(C)nnc34)CC2)c1C,323.19787,[M+H]+,20.0,test,Cc1cccc(N2CCN(c3nccn4c(C)nnc34)CC2)c1C +530957,Cc1cccc(N2CCN(c3nccn4c(C)nnc34)CC2)c1C,323.19787,[M+H]+,60.0,test,Cc1cccc(N2CCN(c3nccn4c(C)nnc34)CC2)c1C +530958,Cc1cccc(N2CCN(c3nccn4c(C)nnc34)CC2)c1C,323.19787,[M+H]+,30.0,test,Cc1cccc(N2CCN(c3nccn4c(C)nnc34)CC2)c1C +530959,Cc1cccc(N2CCN(c3nccn4c(C)nnc34)CC2)c1C,323.19787,[M+H]+,20.0,test,Cc1cccc(N2CCN(c3nccn4c(C)nnc34)CC2)c1C +530960,Cn1cnc2c(N3CCN(CCc4ccccc4)CC3)ncnc21,323.19787,[M+H]+,20.0,test,Cn1cnc2c(N3CCN(CCc4ccccc4)CC3)ncnc21 +530961,Cn1cnc2c(N3CCN(CCc4ccccc4)CC3)ncnc21,323.19787,[M+H]+,20.0,test,Cn1cnc2c(N3CCN(CCc4ccccc4)CC3)ncnc21 +530962,Cn1cnc2c(N3CCN(CCc4ccccc4)CC3)ncnc21,323.19787,[M+H]+,30.0,test,Cn1cnc2c(N3CCN(CCc4ccccc4)CC3)ncnc21 +530963,Cn1cnc2c(N3CCN(CCc4ccccc4)CC3)ncnc21,323.19787,[M+H]+,60.0,test,Cn1cnc2c(N3CCN(CCc4ccccc4)CC3)ncnc21 +530964,Cn1cnc2c(N3CCN(CCc4ccccc4)CC3)ncnc21,323.19787,[M+H]+,20.0,test,Cn1cnc2c(N3CCN(CCc4ccccc4)CC3)ncnc21 +530965,Cn1cnc2c(N3CCN(CCc4ccccc4)CC3)ncnc21,323.19787,[M+H]+,45.0,test,Cn1cnc2c(N3CCN(CCc4ccccc4)CC3)ncnc21 +530966,Cn1cnc2c(N3CCN(CCc4ccccc4)CC3)ncnc21,323.19787,[M+H]+,20.0,test,Cn1cnc2c(N3CCN(CCc4ccccc4)CC3)ncnc21 +530967,Cn1cnc2c(N3CCN(CCc4ccccc4)CC3)ncnc21,323.19787,[M+H]+,60.0,test,Cn1cnc2c(N3CCN(CCc4ccccc4)CC3)ncnc21 +530968,COc1c(C(=O)NCCN2CCCCC2C)sc2c1ccc(Cl)c2,367.12415,[M+H]+,20.0,test,COc1c(C(=O)NCCN2CCCCC2C)sc2cc(Cl)ccc12 +530969,COc1c(C(=O)NCCN2CCCCC2C)sc2c1ccc(Cl)c2,367.12415,[M+H]+,20.0,test,COc1c(C(=O)NCCN2CCCCC2C)sc2cc(Cl)ccc12 +530970,COc1c(C(=O)NCCN2CCCCC2C)sc2c1ccc(Cl)c2,367.12415,[M+H]+,60.0,test,COc1c(C(=O)NCCN2CCCCC2C)sc2cc(Cl)ccc12 +530971,COc1c(C(=O)NCCN2CCCCC2C)sc2c1ccc(Cl)c2,367.12415,[M+H]+,30.0,test,COc1c(C(=O)NCCN2CCCCC2C)sc2cc(Cl)ccc12 +530972,COc1c(C(=O)NCCN2CCCCC2C)sc2c1ccc(Cl)c2,367.12415,[M+H]+,20.0,test,COc1c(C(=O)NCCN2CCCCC2C)sc2cc(Cl)ccc12 +530973,COc1c(C(=O)NCCN2CCCCC2C)sc2c1ccc(Cl)c2,367.12415,[M+H]+,45.0,test,COc1c(C(=O)NCCN2CCCCC2C)sc2cc(Cl)ccc12 +530974,COc1c(C(=O)NCCN2CCCCC2C)sc2c1ccc(Cl)c2,367.12415,[M+H]+,60.0,test,COc1c(C(=O)NCCN2CCCCC2C)sc2cc(Cl)ccc12 +530975,COc1c(C(=O)NCCN2CCCCC2C)sc2c1ccc(Cl)c2,367.12415,[M+H]+,20.0,test,COc1c(C(=O)NCCN2CCCCC2C)sc2cc(Cl)ccc12 +530976,O=C(C1CCCCO1)N1CCC(COc2cccc(C(F)(F)F)n2)CC1,373.17335,[M+H]+,20.0,test,O=C(C1CCCCO1)N1CCC(COc2cccc(C(F)(F)F)n2)CC1 +530977,O=C(C1CCCCO1)N1CCC(COc2cccc(C(F)(F)F)n2)CC1,373.17335,[M+H]+,20.0,test,O=C(C1CCCCO1)N1CCC(COc2cccc(C(F)(F)F)n2)CC1 +530978,O=C(C1CCCCO1)N1CCC(COc2cccc(C(F)(F)F)n2)CC1,373.17335,[M+H]+,60.0,test,O=C(C1CCCCO1)N1CCC(COc2cccc(C(F)(F)F)n2)CC1 +530979,O=C(C1CCCCO1)N1CCC(COc2cccc(C(F)(F)F)n2)CC1,373.17335,[M+H]+,30.0,test,O=C(C1CCCCO1)N1CCC(COc2cccc(C(F)(F)F)n2)CC1 +530980,O=C(C1CCCCO1)N1CCC(COc2cccc(C(F)(F)F)n2)CC1,373.17335,[M+H]+,20.0,test,O=C(C1CCCCO1)N1CCC(COc2cccc(C(F)(F)F)n2)CC1 +530981,O=C(C1CCCCO1)N1CCC(COc2cccc(C(F)(F)F)n2)CC1,373.17335,[M+H]+,30.0,test,O=C(C1CCCCO1)N1CCC(COc2cccc(C(F)(F)F)n2)CC1 +530982,O=C(C1CCCCO1)N1CCC(COc2cccc(C(F)(F)F)n2)CC1,373.17335,[M+H]+,20.0,test,O=C(C1CCCCO1)N1CCC(COc2cccc(C(F)(F)F)n2)CC1 +530983,O=C(C1CCCCO1)N1CCC(COc2cccc(C(F)(F)F)n2)CC1,373.17335,[M+H]+,60.0,test,O=C(C1CCCCO1)N1CCC(COc2cccc(C(F)(F)F)n2)CC1 +530984,CC1(C)CC(NC(=O)C2CC(C(=O)O)=NN2c2ccccc2)CCO1,344.16158,[M-H]-,20.0,test,CC1(C)CC(NC(=O)C2CC(C(=O)O)=NN2c2ccccc2)CCO1 +530985,CC1(C)CC(NC(=O)C2CC(C(=O)O)=NN2c2ccccc2)CCO1,344.16158,[M-H]-,20.0,test,CC1(C)CC(NC(=O)C2CC(C(=O)O)=NN2c2ccccc2)CCO1 +530986,CC1(C)CC(NC(=O)C2CC(C(=O)O)=NN2c2ccccc2)CCO1,344.16158,[M-H]-,60.0,test,CC1(C)CC(NC(=O)C2CC(C(=O)O)=NN2c2ccccc2)CCO1 +530987,CC1(C)CC(NC(=O)C2CC(C(=O)O)=NN2c2ccccc2)CCO1,344.16158,[M-H]-,15.0,test,CC1(C)CC(NC(=O)C2CC(C(=O)O)=NN2c2ccccc2)CCO1 +530988,CC1(C)CC(NC(=O)C2CC(C(=O)O)=NN2c2ccccc2)CCO1,344.16158,[M-H]-,20.0,test,CC1(C)CC(NC(=O)C2CC(C(=O)O)=NN2c2ccccc2)CCO1 +530989,O=C(O)c1ccc(NC(=O)C2CCN(C(=O)N3CCCC3)CC2)cc1,344.16158,[M-H]-,20.0,test,O=C(O)c1ccc(NC(=O)C2CCN(C(=O)N3CCCC3)CC2)cc1 +530990,O=C(O)c1ccc(NC(=O)C2CCN(C(=O)N3CCCC3)CC2)cc1,344.16158,[M-H]-,20.0,test,O=C(O)c1ccc(NC(=O)C2CCN(C(=O)N3CCCC3)CC2)cc1 +530991,O=C(O)c1ccc(NC(=O)C2CCN(C(=O)N3CCCC3)CC2)cc1,344.16158,[M-H]-,60.0,test,O=C(O)c1ccc(NC(=O)C2CCN(C(=O)N3CCCC3)CC2)cc1 +530992,O=C(O)c1ccc(NC(=O)C2CCN(C(=O)N3CCCC3)CC2)cc1,344.16158,[M-H]-,20.0,test,O=C(O)c1ccc(NC(=O)C2CCN(C(=O)N3CCCC3)CC2)cc1 +530993,O=C(O)c1ccc(NC(=O)C2CCN(C(=O)N3CCCC3)CC2)cc1,344.16158,[M-H]-,45.0,test,O=C(O)c1ccc(NC(=O)C2CCN(C(=O)N3CCCC3)CC2)cc1 +530994,O=C(O)c1ccc(NC(=O)C2CCN(C(=O)N3CCCC3)CC2)cc1,344.16158,[M-H]-,60.0,test,O=C(O)c1ccc(NC(=O)C2CCN(C(=O)N3CCCC3)CC2)cc1 +530995,O=C(O)c1ccc(NC(=O)C2CCN(C(=O)N3CCCC3)CC2)cc1,344.16158,[M-H]-,20.0,test,O=C(O)c1ccc(NC(=O)C2CCN(C(=O)N3CCCC3)CC2)cc1 +530996,O=C(O)c1ccc(NC(=O)C2CCN(C(=O)N3CCCC3)CC2)cc1,344.16158,[M-H]-,45.0,test,O=C(O)c1ccc(NC(=O)C2CCN(C(=O)N3CCCC3)CC2)cc1 +530997,CCC(CC)n1nccc1C(=O)NC(C(=O)OC)c1cc(O)ccc1,344.16158,[M-H]-,20.0,test,CCC(CC)n1nccc1C(=O)NC(C(=O)OC)c1cccc(O)c1 +530998,CCC(CC)n1nccc1C(=O)NC(C(=O)OC)c1cc(O)ccc1,344.16158,[M-H]-,20.0,test,CCC(CC)n1nccc1C(=O)NC(C(=O)OC)c1cccc(O)c1 +530999,CCC(CC)n1nccc1C(=O)NC(C(=O)OC)c1cc(O)ccc1,344.16158,[M-H]-,60.0,test,CCC(CC)n1nccc1C(=O)NC(C(=O)OC)c1cccc(O)c1 +531000,CCC(CC)n1nccc1C(=O)NC(C(=O)OC)c1cc(O)ccc1,344.16158,[M-H]-,30.0,test,CCC(CC)n1nccc1C(=O)NC(C(=O)OC)c1cccc(O)c1 +531001,CCC(CC)n1nccc1C(=O)NC(C(=O)OC)c1cc(O)ccc1,344.16158,[M-H]-,20.0,test,CCC(CC)n1nccc1C(=O)NC(C(=O)OC)c1cccc(O)c1 +531002,CCC(CC)n1nccc1C(=O)NC(C(=O)OC)c1cc(O)ccc1,344.16158,[M-H]-,60.0,test,CCC(CC)n1nccc1C(=O)NC(C(=O)OC)c1cccc(O)c1 +531003,CCC(CC)n1nccc1C(=O)NC(C(=O)OC)c1cc(O)ccc1,344.16158,[M-H]-,30.0,test,CCC(CC)n1nccc1C(=O)NC(C(=O)OC)c1cccc(O)c1 +531004,CCC(CC)n1nccc1C(=O)NC(C(=O)OC)c1cc(O)ccc1,344.16158,[M-H]-,20.0,test,CCC(CC)n1nccc1C(=O)NC(C(=O)OC)c1cccc(O)c1 +531005,CCC(CC)n1nccc1C(=O)NC(C(=O)OC)c1cc(O)ccc1,380.13826,[M+Cl]-,20.0,test,CCC(CC)n1nccc1C(=O)NC(C(=O)OC)c1cccc(O)c1 +531006,CCC(CC)n1nccc1C(=O)NC(C(=O)OC)c1cc(O)ccc1,380.13826,[M+Cl]-,20.0,test,CCC(CC)n1nccc1C(=O)NC(C(=O)OC)c1cccc(O)c1 +531007,CCC(CC)n1nccc1C(=O)NC(C(=O)OC)c1cc(O)ccc1,380.13826,[M+Cl]-,60.0,test,CCC(CC)n1nccc1C(=O)NC(C(=O)OC)c1cccc(O)c1 +531008,CCC(CC)n1nccc1C(=O)NC(C(=O)OC)c1cc(O)ccc1,380.13826,[M+Cl]-,15.0,test,CCC(CC)n1nccc1C(=O)NC(C(=O)OC)c1cccc(O)c1 +531009,CCC(CC)n1nccc1C(=O)NC(C(=O)OC)c1cc(O)ccc1,380.13826,[M+Cl]-,20.0,test,CCC(CC)n1nccc1C(=O)NC(C(=O)OC)c1cccc(O)c1 +531010,CCC(CC)n1nccc1C(=O)NC(C(=O)OC)c1cc(O)ccc1,390.16706,[M+FA]-,20.0,test,CCC(CC)n1nccc1C(=O)NC(C(=O)OC)c1cccc(O)c1 +531011,CCC(CC)n1nccc1C(=O)NC(C(=O)OC)c1cc(O)ccc1,390.16706,[M+FA]-,20.0,test,CCC(CC)n1nccc1C(=O)NC(C(=O)OC)c1cccc(O)c1 +531012,CCC(CC)n1nccc1C(=O)NC(C(=O)OC)c1cc(O)ccc1,390.16706,[M+FA]-,60.0,test,CCC(CC)n1nccc1C(=O)NC(C(=O)OC)c1cccc(O)c1 +531013,CCC(CC)n1nccc1C(=O)NC(C(=O)OC)c1cc(O)ccc1,390.16706,[M+FA]-,15.0,test,CCC(CC)n1nccc1C(=O)NC(C(=O)OC)c1cccc(O)c1 +531014,CCC(CC)n1nccc1C(=O)NC(C(=O)OC)c1cc(O)ccc1,390.16706,[M+FA]-,20.0,test,CCC(CC)n1nccc1C(=O)NC(C(=O)OC)c1cccc(O)c1 +531015,CC(=O)NCC1CN(C(=O)c2cc3c(cc2)N(C)C(=O)CC3)CCO1,380.13826,[M+Cl]-,20.0,test,CC(=O)NCC1CN(C(=O)c2ccc3c(c2)CCC(=O)N3C)CCO1 +531016,CC(=O)NCC1CN(C(=O)c2cc3c(cc2)N(C)C(=O)CC3)CCO1,380.13826,[M+Cl]-,60.0,test,CC(=O)NCC1CN(C(=O)c2ccc3c(c2)CCC(=O)N3C)CCO1 +531017,CC(=O)NCC1CN(C(=O)c2cc3c(cc2)N(C)C(=O)CC3)CCO1,380.13826,[M+Cl]-,15.0,test,CC(=O)NCC1CN(C(=O)c2ccc3c(c2)CCC(=O)N3C)CCO1 +531018,CC(=O)NCC1CN(C(=O)c2cc3c(cc2)N(C)C(=O)CC3)CCO1,390.16706,[M+FA]-,20.0,test,CC(=O)NCC1CN(C(=O)c2ccc3c(c2)CCC(=O)N3C)CCO1 +531019,CC(=O)NCC1CN(C(=O)c2cc3c(cc2)N(C)C(=O)CC3)CCO1,390.16706,[M+FA]-,20.0,test,CC(=O)NCC1CN(C(=O)c2ccc3c(c2)CCC(=O)N3C)CCO1 +531020,CC(=O)NCC1CN(C(=O)c2cc3c(cc2)N(C)C(=O)CC3)CCO1,390.16706,[M+FA]-,60.0,test,CC(=O)NCC1CN(C(=O)c2ccc3c(c2)CCC(=O)N3C)CCO1 +531021,CC(=O)NCC1CN(C(=O)c2cc3c(cc2)N(C)C(=O)CC3)CCO1,390.16706,[M+FA]-,15.0,test,CC(=O)NCC1CN(C(=O)c2ccc3c(c2)CCC(=O)N3C)CCO1 +531022,CC(=O)NCC1CN(C(=O)c2cc3c(cc2)N(C)C(=O)CC3)CCO1,390.16706,[M+FA]-,20.0,test,CC(=O)NCC1CN(C(=O)c2ccc3c(c2)CCC(=O)N3C)CCO1 +531023,CC(=O)NCC1CN(C(=O)c2cc3c(cc2)N(C)C(=O)CC3)CCO1,390.16706,[M+FA]-,60.0,test,CC(=O)NCC1CN(C(=O)c2ccc3c(c2)CCC(=O)N3C)CCO1 +531024,CC(=O)NCC1CN(C(=O)c2cc3c(cc2)N(C)C(=O)CC3)CCO1,390.16706,[M+FA]-,15.0,test,CC(=O)NCC1CN(C(=O)c2ccc3c(c2)CCC(=O)N3C)CCO1 +531025,CC(=O)NCC1CN(C(=O)c2cc3c(cc2)N(C)C(=O)CC3)CCO1,390.16706,[M+FA]-,20.0,test,CC(=O)NCC1CN(C(=O)c2ccc3c(c2)CCC(=O)N3C)CCO1 +531026,CCC1(CC)NC(=O)N(CC(=O)N2CCc3c(cc(O)cc3)C2)C1=O,344.16158,[M-H]-,20.0,test,CCC1(CC)NC(=O)N(CC(=O)N2CCc3ccc(O)cc3C2)C1=O +531027,CCC1(CC)NC(=O)N(CC(=O)N2CCc3c(cc(O)cc3)C2)C1=O,344.16158,[M-H]-,20.0,test,CCC1(CC)NC(=O)N(CC(=O)N2CCc3ccc(O)cc3C2)C1=O +531028,CCC1(CC)NC(=O)N(CC(=O)N2CCc3c(cc(O)cc3)C2)C1=O,344.16158,[M-H]-,30.0,test,CCC1(CC)NC(=O)N(CC(=O)N2CCc3ccc(O)cc3C2)C1=O +531029,CCC1(CC)NC(=O)N(CC(=O)N2CCc3c(cc(O)cc3)C2)C1=O,344.16158,[M-H]-,60.0,test,CCC1(CC)NC(=O)N(CC(=O)N2CCc3ccc(O)cc3C2)C1=O +531030,CCC1(CC)NC(=O)N(CC(=O)N2CCc3c(cc(O)cc3)C2)C1=O,344.16158,[M-H]-,20.0,test,CCC1(CC)NC(=O)N(CC(=O)N2CCc3ccc(O)cc3C2)C1=O +531031,CCC1(CC)NC(=O)N(CC(=O)N2CCc3c(cc(O)cc3)C2)C1=O,344.16158,[M-H]-,45.0,test,CCC1(CC)NC(=O)N(CC(=O)N2CCc3ccc(O)cc3C2)C1=O +531032,CCC1(CC)NC(=O)N(CC(=O)N2CCc3c(cc(O)cc3)C2)C1=O,344.16158,[M-H]-,60.0,test,CCC1(CC)NC(=O)N(CC(=O)N2CCc3ccc(O)cc3C2)C1=O +531033,CCC1(CC)NC(=O)N(CC(=O)N2CCc3c(cc(O)cc3)C2)C1=O,344.16158,[M-H]-,20.0,test,CCC1(CC)NC(=O)N(CC(=O)N2CCc3ccc(O)cc3C2)C1=O +531034,CCC1(CC)NC(=O)N(CC(=O)N2CCc3c(cc(O)cc3)C2)C1=O,380.13826,[M+Cl]-,20.0,test,CCC1(CC)NC(=O)N(CC(=O)N2CCc3ccc(O)cc3C2)C1=O +531035,CCC1(CC)NC(=O)N(CC(=O)N2CCc3c(cc(O)cc3)C2)C1=O,380.13826,[M+Cl]-,15.0,test,CCC1(CC)NC(=O)N(CC(=O)N2CCc3ccc(O)cc3C2)C1=O +531036,CCC1(CC)NC(=O)N(CC(=O)N2CCc3c(cc(O)cc3)C2)C1=O,390.16706,[M+FA]-,20.0,test,CCC1(CC)NC(=O)N(CC(=O)N2CCc3ccc(O)cc3C2)C1=O +531037,CCC1(CC)NC(=O)N(CC(=O)N2CCc3c(cc(O)cc3)C2)C1=O,390.16706,[M+FA]-,20.0,test,CCC1(CC)NC(=O)N(CC(=O)N2CCc3ccc(O)cc3C2)C1=O +531038,CCC1(CC)NC(=O)N(CC(=O)N2CCc3c(cc(O)cc3)C2)C1=O,390.16706,[M+FA]-,60.0,test,CCC1(CC)NC(=O)N(CC(=O)N2CCc3ccc(O)cc3C2)C1=O +531039,CCC1(CC)NC(=O)N(CC(=O)N2CCc3c(cc(O)cc3)C2)C1=O,390.16706,[M+FA]-,15.0,test,CCC1(CC)NC(=O)N(CC(=O)N2CCc3ccc(O)cc3C2)C1=O +531040,CCC1(CC)NC(=O)N(CC(=O)N2CCc3c(cc(O)cc3)C2)C1=O,390.16706,[M+FA]-,20.0,test,CCC1(CC)NC(=O)N(CC(=O)N2CCc3ccc(O)cc3C2)C1=O +531041,CC(=O)NCC1CN(C(=O)c2cc3c(cc2)N(C)C(=O)CC3)CCO1,346.17613,[M+H]+,20.0,test,CC(=O)NCC1CN(C(=O)c2ccc3c(c2)CCC(=O)N3C)CCO1 +531042,CC(=O)NCC1CN(C(=O)c2cc3c(cc2)N(C)C(=O)CC3)CCO1,346.17613,[M+H]+,20.0,test,CC(=O)NCC1CN(C(=O)c2ccc3c(c2)CCC(=O)N3C)CCO1 +531043,CC(=O)NCC1CN(C(=O)c2cc3c(cc2)N(C)C(=O)CC3)CCO1,346.17613,[M+H]+,60.0,test,CC(=O)NCC1CN(C(=O)c2ccc3c(c2)CCC(=O)N3C)CCO1 +531044,CC(=O)NCC1CN(C(=O)c2cc3c(cc2)N(C)C(=O)CC3)CCO1,346.17613,[M+H]+,15.0,test,CC(=O)NCC1CN(C(=O)c2ccc3c(c2)CCC(=O)N3C)CCO1 +531045,CC(=O)NCC1CN(C(=O)c2cc3c(cc2)N(C)C(=O)CC3)CCO1,346.17613,[M+H]+,20.0,test,CC(=O)NCC1CN(C(=O)c2ccc3c(c2)CCC(=O)N3C)CCO1 +531046,CCC(CC)n1nccc1C(=O)NC(C(=O)OC)c1cc(O)ccc1,346.17613,[M+H]+,20.0,test,CCC(CC)n1nccc1C(=O)NC(C(=O)OC)c1cccc(O)c1 +531047,CCC(CC)n1nccc1C(=O)NC(C(=O)OC)c1cc(O)ccc1,346.17613,[M+H]+,20.0,test,CCC(CC)n1nccc1C(=O)NC(C(=O)OC)c1cccc(O)c1 +531048,CCC(CC)n1nccc1C(=O)NC(C(=O)OC)c1cc(O)ccc1,346.17613,[M+H]+,60.0,test,CCC(CC)n1nccc1C(=O)NC(C(=O)OC)c1cccc(O)c1 +531049,CCC(CC)n1nccc1C(=O)NC(C(=O)OC)c1cc(O)ccc1,346.17613,[M+H]+,15.0,test,CCC(CC)n1nccc1C(=O)NC(C(=O)OC)c1cccc(O)c1 +531050,CCC(CC)n1nccc1C(=O)NC(C(=O)OC)c1cc(O)ccc1,346.17613,[M+H]+,20.0,test,CCC(CC)n1nccc1C(=O)NC(C(=O)OC)c1cccc(O)c1 +531051,CCC(CC)n1nccc1C(=O)NC(C(=O)OC)c1cc(O)ccc1,346.17613,[M+H]+,60.0,test,CCC(CC)n1nccc1C(=O)NC(C(=O)OC)c1cccc(O)c1 +531052,CCC(CC)n1nccc1C(=O)NC(C(=O)OC)c1cc(O)ccc1,346.17613,[M+H]+,15.0,test,CCC(CC)n1nccc1C(=O)NC(C(=O)OC)c1cccc(O)c1 +531053,CCC(CC)n1nccc1C(=O)NC(C(=O)OC)c1cc(O)ccc1,346.17613,[M+H]+,20.0,test,CCC(CC)n1nccc1C(=O)NC(C(=O)OC)c1cccc(O)c1 +531054,COc1cc(OCc2nc(CC(=O)NC3CCCCC3)no2)ccc1,346.17613,[M+H]+,20.0,test,COc1cccc(OCc2nc(CC(=O)NC3CCCCC3)no2)c1 +531055,COc1cc(OCc2nc(CC(=O)NC3CCCCC3)no2)ccc1,346.17613,[M+H]+,20.0,test,COc1cccc(OCc2nc(CC(=O)NC3CCCCC3)no2)c1 +531056,COc1cc(OCc2nc(CC(=O)NC3CCCCC3)no2)ccc1,346.17613,[M+H]+,60.0,test,COc1cccc(OCc2nc(CC(=O)NC3CCCCC3)no2)c1 +531057,COc1cc(OCc2nc(CC(=O)NC3CCCCC3)no2)ccc1,346.17613,[M+H]+,30.0,test,COc1cccc(OCc2nc(CC(=O)NC3CCCCC3)no2)c1 +531058,COc1cc(OCc2nc(CC(=O)NC3CCCCC3)no2)ccc1,346.17613,[M+H]+,20.0,test,COc1cccc(OCc2nc(CC(=O)NC3CCCCC3)no2)c1 +531059,CCC1(CC)NC(=O)N(CC(=O)N2CCc3c(cc(O)cc3)C2)C1=O,346.17613,[M+H]+,20.0,test,CCC1(CC)NC(=O)N(CC(=O)N2CCc3ccc(O)cc3C2)C1=O +531060,CCC1(CC)NC(=O)N(CC(=O)N2CCc3c(cc(O)cc3)C2)C1=O,346.17613,[M+H]+,20.0,test,CCC1(CC)NC(=O)N(CC(=O)N2CCc3ccc(O)cc3C2)C1=O +531061,CCC1(CC)NC(=O)N(CC(=O)N2CCc3c(cc(O)cc3)C2)C1=O,346.17613,[M+H]+,60.0,test,CCC1(CC)NC(=O)N(CC(=O)N2CCc3ccc(O)cc3C2)C1=O +531062,CCC1(CC)NC(=O)N(CC(=O)N2CCc3c(cc(O)cc3)C2)C1=O,346.17613,[M+H]+,30.0,test,CCC1(CC)NC(=O)N(CC(=O)N2CCc3ccc(O)cc3C2)C1=O +531063,CCC1(CC)NC(=O)N(CC(=O)N2CCc3c(cc(O)cc3)C2)C1=O,346.17613,[M+H]+,20.0,test,CCC1(CC)NC(=O)N(CC(=O)N2CCc3ccc(O)cc3C2)C1=O +531064,O=C(O)c1ccc(NC(=O)C2CCN(C(=O)N3CCCC3)CC2)cc1,346.17613,[M+H]+,20.0,test,O=C(O)c1ccc(NC(=O)C2CCN(C(=O)N3CCCC3)CC2)cc1 +531065,O=C(O)c1ccc(NC(=O)C2CCN(C(=O)N3CCCC3)CC2)cc1,346.17613,[M+H]+,20.0,test,O=C(O)c1ccc(NC(=O)C2CCN(C(=O)N3CCCC3)CC2)cc1 +531066,O=C(O)c1ccc(NC(=O)C2CCN(C(=O)N3CCCC3)CC2)cc1,346.17613,[M+H]+,60.0,test,O=C(O)c1ccc(NC(=O)C2CCN(C(=O)N3CCCC3)CC2)cc1 +531067,O=C(O)c1ccc(NC(=O)C2CCN(C(=O)N3CCCC3)CC2)cc1,346.17613,[M+H]+,30.0,test,O=C(O)c1ccc(NC(=O)C2CCN(C(=O)N3CCCC3)CC2)cc1 +531068,O=C(O)c1ccc(NC(=O)C2CCN(C(=O)N3CCCC3)CC2)cc1,346.17613,[M+H]+,20.0,test,O=C(O)c1ccc(NC(=O)C2CCN(C(=O)N3CCCC3)CC2)cc1 +531069,CC(C)(C)OC(=O)NC1(C#N)CCN(C(=O)OCc2ccccc2)C1,380.13826,[M+Cl]-,20.0,test,CC(C)(C)OC(=O)NC1(C#N)CCN(C(=O)OCc2ccccc2)C1 +531070,CC(C)(C)OC(=O)NC1(C#N)CCN(C(=O)OCc2ccccc2)C1,380.13826,[M+Cl]-,20.0,test,CC(C)(C)OC(=O)NC1(C#N)CCN(C(=O)OCc2ccccc2)C1 +531071,CC(C)(C)OC(=O)NC1(C#N)CCN(C(=O)OCc2ccccc2)C1,380.13826,[M+Cl]-,60.0,test,CC(C)(C)OC(=O)NC1(C#N)CCN(C(=O)OCc2ccccc2)C1 +531072,CC(C)(C)OC(=O)NC1(C#N)CCN(C(=O)OCc2ccccc2)C1,380.13826,[M+Cl]-,30.0,test,CC(C)(C)OC(=O)NC1(C#N)CCN(C(=O)OCc2ccccc2)C1 +531073,CC(C)(C)OC(=O)NC1(C#N)CCN(C(=O)OCc2ccccc2)C1,380.13826,[M+Cl]-,20.0,test,CC(C)(C)OC(=O)NC1(C#N)CCN(C(=O)OCc2ccccc2)C1 +531074,CC(C)(C)OC(=O)NC1(C#N)CCN(C(=O)OCc2ccccc2)C1,390.16706,[M+FA]-,20.0,test,CC(C)(C)OC(=O)NC1(C#N)CCN(C(=O)OCc2ccccc2)C1 +531075,CC(C)(C)OC(=O)NC1(C#N)CCN(C(=O)OCc2ccccc2)C1,390.16706,[M+FA]-,20.0,test,CC(C)(C)OC(=O)NC1(C#N)CCN(C(=O)OCc2ccccc2)C1 +531076,CC(C)(C)OC(=O)NC1(C#N)CCN(C(=O)OCc2ccccc2)C1,390.16706,[M+FA]-,60.0,test,CC(C)(C)OC(=O)NC1(C#N)CCN(C(=O)OCc2ccccc2)C1 +531077,CC(C)(C)OC(=O)NC1(C#N)CCN(C(=O)OCc2ccccc2)C1,390.16706,[M+FA]-,15.0,test,CC(C)(C)OC(=O)NC1(C#N)CCN(C(=O)OCc2ccccc2)C1 +531078,CC(C)(C)OC(=O)NC1(C#N)CCN(C(=O)OCc2ccccc2)C1,390.16706,[M+FA]-,20.0,test,CC(C)(C)OC(=O)NC1(C#N)CCN(C(=O)OCc2ccccc2)C1 +531079,Cc1cccnc1OCC1CCN(C(=O)CN2C(=O)CCC2=O)CC1,346.17613,[M+H]+,20.0,test,Cc1cccnc1OCC1CCN(C(=O)CN2C(=O)CCC2=O)CC1 +531080,Cc1cccnc1OCC1CCN(C(=O)CN2C(=O)CCC2=O)CC1,346.17613,[M+H]+,20.0,test,Cc1cccnc1OCC1CCN(C(=O)CN2C(=O)CCC2=O)CC1 +531081,Cc1cccnc1OCC1CCN(C(=O)CN2C(=O)CCC2=O)CC1,346.17613,[M+H]+,60.0,test,Cc1cccnc1OCC1CCN(C(=O)CN2C(=O)CCC2=O)CC1 +531082,Cc1cccnc1OCC1CCN(C(=O)CN2C(=O)CCC2=O)CC1,346.17613,[M+H]+,15.0,test,Cc1cccnc1OCC1CCN(C(=O)CN2C(=O)CCC2=O)CC1 +531083,Cc1cccnc1OCC1CCN(C(=O)CN2C(=O)CCC2=O)CC1,346.17613,[M+H]+,20.0,test,Cc1cccnc1OCC1CCN(C(=O)CN2C(=O)CCC2=O)CC1 +531084,Cc1cc(OCC2CCCN(C(=O)CN3C(=O)CCC3=O)C2)ccn1,346.17613,[M+H]+,20.0,test,Cc1cc(OCC2CCCN(C(=O)CN3C(=O)CCC3=O)C2)ccn1 +531085,Cc1cc(OCC2CCCN(C(=O)CN3C(=O)CCC3=O)C2)ccn1,346.17613,[M+H]+,20.0,test,Cc1cc(OCC2CCCN(C(=O)CN3C(=O)CCC3=O)C2)ccn1 +531086,Cc1cc(OCC2CCCN(C(=O)CN3C(=O)CCC3=O)C2)ccn1,346.17613,[M+H]+,60.0,test,Cc1cc(OCC2CCCN(C(=O)CN3C(=O)CCC3=O)C2)ccn1 +531087,Cc1cc(OCC2CCCN(C(=O)CN3C(=O)CCC3=O)C2)ccn1,346.17613,[M+H]+,30.0,test,Cc1cc(OCC2CCCN(C(=O)CN3C(=O)CCC3=O)C2)ccn1 +531088,Cc1cc(OCC2CCCN(C(=O)CN3C(=O)CCC3=O)C2)ccn1,346.17613,[M+H]+,20.0,test,Cc1cc(OCC2CCCN(C(=O)CN3C(=O)CCC3=O)C2)ccn1 +531089,Cc1cc(OCC2CCCN(C(=O)CN3C(=O)CCC3=O)C2)ccn1,346.17613,[M+H]+,30.0,test,Cc1cc(OCC2CCCN(C(=O)CN3C(=O)CCC3=O)C2)ccn1 +531090,Cc1cc(OCC2CCCN(C(=O)CN3C(=O)CCC3=O)C2)ccn1,346.17613,[M+H]+,60.0,test,Cc1cc(OCC2CCCN(C(=O)CN3C(=O)CCC3=O)C2)ccn1 +531091,Cc1cc(OCC2CCCN(C(=O)CN3C(=O)CCC3=O)C2)ccn1,346.17613,[M+H]+,20.0,test,Cc1cc(OCC2CCCN(C(=O)CN3C(=O)CCC3=O)C2)ccn1 +531092,CCOc1ccc(OC(C)C(=O)NCCCn2ncccc2=O)cc1,346.17613,[M+H]+,20.0,test,CCOc1ccc(OC(C)C(=O)NCCCn2ncccc2=O)cc1 +531093,CCOc1ccc(OC(C)C(=O)NCCCn2ncccc2=O)cc1,346.17613,[M+H]+,20.0,test,CCOc1ccc(OC(C)C(=O)NCCCn2ncccc2=O)cc1 +531094,CCOc1ccc(OC(C)C(=O)NCCCn2ncccc2=O)cc1,346.17613,[M+H]+,60.0,test,CCOc1ccc(OC(C)C(=O)NCCCn2ncccc2=O)cc1 +531095,CCOc1ccc(OC(C)C(=O)NCCCn2ncccc2=O)cc1,346.17613,[M+H]+,30.0,test,CCOc1ccc(OC(C)C(=O)NCCCn2ncccc2=O)cc1 +531096,CCOc1ccc(OC(C)C(=O)NCCCn2ncccc2=O)cc1,346.17613,[M+H]+,20.0,test,CCOc1ccc(OC(C)C(=O)NCCCn2ncccc2=O)cc1 +531097,CCOc1ccc(OC(C)C(=O)NCCCn2ncccc2=O)cc1,346.17613,[M+H]+,30.0,test,CCOc1ccc(OC(C)C(=O)NCCCn2ncccc2=O)cc1 +531098,CCOc1ccc(OC(C)C(=O)NCCCn2ncccc2=O)cc1,346.17613,[M+H]+,20.0,test,CCOc1ccc(OC(C)C(=O)NCCCn2ncccc2=O)cc1 +531099,CCOc1ccc(OC(C)C(=O)NCCCn2ncccc2=O)cc1,346.17613,[M+H]+,60.0,test,CCOc1ccc(OC(C)C(=O)NCCCn2ncccc2=O)cc1 +531100,CCOC(=O)CN1CCC(N2CC(=O)N(c3ccccc3)C2=O)CC1,346.17613,[M+H]+,20.0,test,CCOC(=O)CN1CCC(N2CC(=O)N(c3ccccc3)C2=O)CC1 +531101,CCOC(=O)CN1CCC(N2CC(=O)N(c3ccccc3)C2=O)CC1,346.17613,[M+H]+,20.0,test,CCOC(=O)CN1CCC(N2CC(=O)N(c3ccccc3)C2=O)CC1 +531102,CCOC(=O)CN1CCC(N2CC(=O)N(c3ccccc3)C2=O)CC1,346.17613,[M+H]+,45.0,test,CCOC(=O)CN1CCC(N2CC(=O)N(c3ccccc3)C2=O)CC1 +531103,CCOC(=O)CN1CCC(N2CC(=O)N(c3ccccc3)C2=O)CC1,346.17613,[M+H]+,60.0,test,CCOC(=O)CN1CCC(N2CC(=O)N(c3ccccc3)C2=O)CC1 +531104,CCOC(=O)CN1CCC(N2CC(=O)N(c3ccccc3)C2=O)CC1,346.17613,[M+H]+,20.0,test,CCOC(=O)CN1CCC(N2CC(=O)N(c3ccccc3)C2=O)CC1 +531105,CCOC(=O)CN1CCC(N2CC(=O)N(c3ccccc3)C2=O)CC1,346.17613,[M+H]+,45.0,test,CCOC(=O)CN1CCC(N2CC(=O)N(c3ccccc3)C2=O)CC1 +531106,CCOC(=O)CN1CCC(N2CC(=O)N(c3ccccc3)C2=O)CC1,346.17613,[M+H]+,20.0,test,CCOC(=O)CN1CCC(N2CC(=O)N(c3ccccc3)C2=O)CC1 +531107,CCOC(=O)CN1CCC(N2CC(=O)N(c3ccccc3)C2=O)CC1,346.17613,[M+H]+,60.0,test,CCOC(=O)CN1CCC(N2CC(=O)N(c3ccccc3)C2=O)CC1 +531108,CC1CCN(C(=O)CN2CCN(c3ccc4c(c3)OCO4)C2=O)CC1,346.17613,[M+H]+,20.0,test,CC1CCN(C(=O)CN2CCN(c3ccc4c(c3)OCO4)C2=O)CC1 +531109,CC1CCN(C(=O)CN2CCN(c3ccc4c(c3)OCO4)C2=O)CC1,346.17613,[M+H]+,20.0,test,CC1CCN(C(=O)CN2CCN(c3ccc4c(c3)OCO4)C2=O)CC1 +531110,CC1CCN(C(=O)CN2CCN(c3ccc4c(c3)OCO4)C2=O)CC1,346.17613,[M+H]+,60.0,test,CC1CCN(C(=O)CN2CCN(c3ccc4c(c3)OCO4)C2=O)CC1 +531111,CC1CCN(C(=O)CN2CCN(c3ccc4c(c3)OCO4)C2=O)CC1,346.17613,[M+H]+,30.0,test,CC1CCN(C(=O)CN2CCN(c3ccc4c(c3)OCO4)C2=O)CC1 +531112,CC1CCN(C(=O)CN2CCN(c3ccc4c(c3)OCO4)C2=O)CC1,346.17613,[M+H]+,20.0,test,CC1CCN(C(=O)CN2CCN(c3ccc4c(c3)OCO4)C2=O)CC1 +531113,CC1CCN(C(=O)CN2CCN(c3ccc4c(c3)OCO4)C2=O)CC1,346.17613,[M+H]+,30.0,test,CC1CCN(C(=O)CN2CCN(c3ccc4c(c3)OCO4)C2=O)CC1 +531114,CC1CCN(C(=O)CN2CCN(c3ccc4c(c3)OCO4)C2=O)CC1,346.17613,[M+H]+,20.0,test,CC1CCN(C(=O)CN2CCN(c3ccc4c(c3)OCO4)C2=O)CC1 +531115,CC1CCN(C(=O)CN2CCN(c3ccc4c(c3)OCO4)C2=O)CC1,346.17613,[M+H]+,60.0,test,CC1CCN(C(=O)CN2CCN(c3ccc4c(c3)OCO4)C2=O)CC1 +531116,Cc1cccc(OCC(=O)N2CCCC(OCc3nc(C)no3)C2)c1,346.17613,[M+H]+,20.0,test,Cc1cccc(OCC(=O)N2CCCC(OCc3nc(C)no3)C2)c1 +531117,Cc1cccc(OCC(=O)N2CCCC(OCc3nc(C)no3)C2)c1,346.17613,[M+H]+,20.0,test,Cc1cccc(OCC(=O)N2CCCC(OCc3nc(C)no3)C2)c1 +531118,Cc1cccc(OCC(=O)N2CCCC(OCc3nc(C)no3)C2)c1,346.17613,[M+H]+,60.0,test,Cc1cccc(OCC(=O)N2CCCC(OCc3nc(C)no3)C2)c1 +531119,Cc1cccc(OCC(=O)N2CCCC(OCc3nc(C)no3)C2)c1,346.17613,[M+H]+,30.0,test,Cc1cccc(OCC(=O)N2CCCC(OCc3nc(C)no3)C2)c1 +531120,Cc1cccc(OCC(=O)N2CCCC(OCc3nc(C)no3)C2)c1,346.17613,[M+H]+,20.0,test,Cc1cccc(OCC(=O)N2CCCC(OCc3nc(C)no3)C2)c1 +531121,Cc1cccc(OCC(=O)N2CCCC(OCc3nc(C)no3)C2)c1,346.17613,[M+H]+,60.0,test,Cc1cccc(OCC(=O)N2CCCC(OCc3nc(C)no3)C2)c1 +531122,Cc1cccc(OCC(=O)N2CCCC(OCc3nc(C)no3)C2)c1,346.17613,[M+H]+,20.0,test,Cc1cccc(OCC(=O)N2CCCC(OCc3nc(C)no3)C2)c1 +531123,Cc1cccc(OCC(=O)N2CCCC(OCc3nc(C)no3)C2)c1,346.17613,[M+H]+,30.0,test,Cc1cccc(OCC(=O)N2CCCC(OCc3nc(C)no3)C2)c1 +531124,CCCc1c(C)nc2ncnn2c1N1CCN(c2ccccn2)CC1,338.20877,[M+H]+,20.0,test,CCCc1c(C)nc2ncnn2c1N1CCN(c2ccccn2)CC1 +531125,CCCc1c(C)nc2ncnn2c1N1CCN(c2ccccn2)CC1,338.20877,[M+H]+,20.0,test,CCCc1c(C)nc2ncnn2c1N1CCN(c2ccccn2)CC1 +531126,CCCc1c(C)nc2ncnn2c1N1CCN(c2ccccn2)CC1,338.20877,[M+H]+,45.0,test,CCCc1c(C)nc2ncnn2c1N1CCN(c2ccccn2)CC1 +531127,CCCc1c(C)nc2ncnn2c1N1CCN(c2ccccn2)CC1,338.20877,[M+H]+,60.0,test,CCCc1c(C)nc2ncnn2c1N1CCN(c2ccccn2)CC1 +531128,CCCc1c(C)nc2ncnn2c1N1CCN(c2ccccn2)CC1,338.20877,[M+H]+,20.0,test,CCCc1c(C)nc2ncnn2c1N1CCN(c2ccccn2)CC1 +531129,CCCc1c(C)nc2ncnn2c1N1CCN(c2ccccn2)CC1,338.20877,[M+H]+,60.0,test,CCCc1c(C)nc2ncnn2c1N1CCN(c2ccccn2)CC1 +531130,CCCc1c(C)nc2ncnn2c1N1CCN(c2ccccn2)CC1,338.20877,[M+H]+,45.0,test,CCCc1c(C)nc2ncnn2c1N1CCN(c2ccccn2)CC1 +531131,CCCc1c(C)nc2ncnn2c1N1CCN(c2ccccn2)CC1,338.20877,[M+H]+,20.0,test,CCCc1c(C)nc2ncnn2c1N1CCN(c2ccccn2)CC1 +531132,Cc1cnc(N(C)C2CCCN(c3ncnc4c3ccn4C)C2)nc1,338.20877,[M+H]+,20.0,test,Cc1cnc(N(C)C2CCCN(c3ncnc4c3ccn4C)C2)nc1 +531133,Cc1cnc(N(C)C2CCCN(c3ncnc4c3ccn4C)C2)nc1,338.20877,[M+H]+,20.0,test,Cc1cnc(N(C)C2CCCN(c3ncnc4c3ccn4C)C2)nc1 +531134,Cc1cnc(N(C)C2CCCN(c3ncnc4c3ccn4C)C2)nc1,338.20877,[M+H]+,45.0,test,Cc1cnc(N(C)C2CCCN(c3ncnc4c3ccn4C)C2)nc1 +531135,Cc1cnc(N(C)C2CCCN(c3ncnc4c3ccn4C)C2)nc1,338.20877,[M+H]+,60.0,test,Cc1cnc(N(C)C2CCCN(c3ncnc4c3ccn4C)C2)nc1 +531136,Cc1cnc(N(C)C2CCCN(c3ncnc4c3ccn4C)C2)nc1,338.20877,[M+H]+,20.0,test,Cc1cnc(N(C)C2CCCN(c3ncnc4c3ccn4C)C2)nc1 +531137,Cc1cnc(N(C)C2CCCN(c3ncnc4c3ccn4C)C2)nc1,338.20877,[M+H]+,60.0,test,Cc1cnc(N(C)C2CCCN(c3ncnc4c3ccn4C)C2)nc1 +531138,Cc1cnc(N(C)C2CCCN(c3ncnc4c3ccn4C)C2)nc1,338.20877,[M+H]+,45.0,test,Cc1cnc(N(C)C2CCCN(c3ncnc4c3ccn4C)C2)nc1 +531139,Cc1cnc(N(C)C2CCCN(c3ncnc4c3ccn4C)C2)nc1,338.20877,[M+H]+,20.0,test,Cc1cnc(N(C)C2CCCN(c3ncnc4c3ccn4C)C2)nc1 +531140,CCc1c(C)nc(C)nc1N1CCN(c2ccn3nccc3n2)CC1,338.20877,[M+H]+,20.0,test,CCc1c(C)nc(C)nc1N1CCN(c2ccn3nccc3n2)CC1 +531141,CCc1c(C)nc(C)nc1N1CCN(c2ccn3nccc3n2)CC1,338.20877,[M+H]+,20.0,test,CCc1c(C)nc(C)nc1N1CCN(c2ccn3nccc3n2)CC1 +531142,CCc1c(C)nc(C)nc1N1CCN(c2ccn3nccc3n2)CC1,338.20877,[M+H]+,45.0,test,CCc1c(C)nc(C)nc1N1CCN(c2ccn3nccc3n2)CC1 +531143,CCc1c(C)nc(C)nc1N1CCN(c2ccn3nccc3n2)CC1,338.20877,[M+H]+,60.0,test,CCc1c(C)nc(C)nc1N1CCN(c2ccn3nccc3n2)CC1 +531144,CCc1c(C)nc(C)nc1N1CCN(c2ccn3nccc3n2)CC1,338.20877,[M+H]+,20.0,test,CCc1c(C)nc(C)nc1N1CCN(c2ccn3nccc3n2)CC1 +531145,CCc1c(C)nc(C)nc1N1CCN(c2ccn3nccc3n2)CC1,338.20877,[M+H]+,60.0,test,CCc1c(C)nc(C)nc1N1CCN(c2ccn3nccc3n2)CC1 +531146,CCc1c(C)nc(C)nc1N1CCN(c2ccn3nccc3n2)CC1,338.20877,[M+H]+,45.0,test,CCc1c(C)nc(C)nc1N1CCN(c2ccn3nccc3n2)CC1 +531147,CCc1c(C)nc(C)nc1N1CCN(c2ccn3nccc3n2)CC1,338.20877,[M+H]+,20.0,test,CCc1c(C)nc(C)nc1N1CCN(c2ccn3nccc3n2)CC1 +531148,CC(CCc1ccc(O)cc1)NCCc1cc(O)c(O)cc1,300.16052,[M-H]-,20.0,test,CC(CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1 +531149,CC(CCc1ccc(O)cc1)NCCc1cc(O)c(O)cc1,300.16052,[M-H]-,20.0,test,CC(CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1 +531150,CC(CCc1ccc(O)cc1)NCCc1cc(O)c(O)cc1,300.16052,[M-H]-,60.0,test,CC(CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1 +531151,CC(CCc1ccc(O)cc1)NCCc1cc(O)c(O)cc1,300.16052,[M-H]-,20.0,test,CC(CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1 +531152,CC(CCc1ccc(O)cc1)NCCc1cc(O)c(O)cc1,300.16052,[M-H]-,45.0,test,CC(CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1 +531153,CC(CCc1ccc(O)cc1)NCCc1cc(O)c(O)cc1,300.16052,[M-H]-,60.0,test,CC(CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1 +531154,CC(CCc1ccc(O)cc1)NCCc1cc(O)c(O)cc1,300.16052,[M-H]-,20.0,test,CC(CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1 +531155,CC(CCc1ccc(O)cc1)NCCc1cc(O)c(O)cc1,300.16052,[M-H]-,45.0,test,CC(CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1 +531156,CC(CCc1ccc(O)cc1)NCCc1cc(O)c(O)cc1,336.1372,[M+Cl]-,20.0,test,CC(CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1 +531157,CC(CCc1ccc(O)cc1)NCCc1cc(O)c(O)cc1,336.1372,[M+Cl]-,20.0,test,CC(CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1 +531158,CC(CCc1ccc(O)cc1)NCCc1cc(O)c(O)cc1,336.1372,[M+Cl]-,60.0,test,CC(CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1 +531159,CC(CCc1ccc(O)cc1)NCCc1cc(O)c(O)cc1,302.17507,[M+H]+,20.0,test,CC(CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1 +531160,CC(CCc1ccc(O)cc1)NCCc1cc(O)c(O)cc1,302.17507,[M+H]+,20.0,test,CC(CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1 +531161,CC(CCc1ccc(O)cc1)NCCc1cc(O)c(O)cc1,302.17507,[M+H]+,60.0,test,CC(CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1 +531162,CC(CCc1ccc(O)cc1)NCCc1cc(O)c(O)cc1,302.17507,[M+H]+,30.0,test,CC(CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1 +531163,CC(CCc1ccc(O)cc1)NCCc1cc(O)c(O)cc1,302.17507,[M+H]+,20.0,test,CC(CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1 +531164,CC(CCc1ccc(O)cc1)NCCc1cc(O)c(O)cc1,302.17507,[M+H]+,60.0,test,CC(CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1 +531165,CC(CCc1ccc(O)cc1)NCCc1cc(O)c(O)cc1,302.17507,[M+H]+,30.0,test,CC(CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1 +531166,CC(CCc1ccc(O)cc1)NCCc1cc(O)c(O)cc1,302.17507,[M+H]+,20.0,test,CC(CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1 +531167,CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1,284.16451,[M+H-H2O]+,20.0,test,CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1 +531168,CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1,284.16451,[M+H-H2O]+,20.0,test,CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1 +531169,CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1,284.16451,[M+H-H2O]+,60.0,test,CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1 +531170,CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1,284.16451,[M+H-H2O]+,20.0,test,CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1 +531171,CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1,284.16451,[M+H-H2O]+,45.0,test,CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1 +531172,CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1,302.17507,[M+H]+,20.0,test,CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1 +531173,CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1,302.17507,[M+H]+,20.0,test,CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1 +531174,CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1,302.17507,[M+H]+,60.0,test,CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1 +531175,CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1,302.17507,[M+H]+,30.0,test,CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1 +531176,CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1,302.17507,[M+H]+,20.0,test,CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1 +531177,CC(CCc1ccc(O)cc1)NCCc1cc(O)c(O)cc1,300.16052,[M-H]-,20.0,test,CC(CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1 +531178,CC(CCc1ccc(O)cc1)NCCc1cc(O)c(O)cc1,300.16052,[M-H]-,20.0,test,CC(CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1 +531179,CC(CCc1ccc(O)cc1)NCCc1cc(O)c(O)cc1,300.16052,[M-H]-,60.0,test,CC(CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1 +531180,CC(CCc1ccc(O)cc1)NCCc1cc(O)c(O)cc1,300.16052,[M-H]-,20.0,test,CC(CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1 +531181,CC(CCc1ccc(O)cc1)NCCc1cc(O)c(O)cc1,300.16052,[M-H]-,45.0,test,CC(CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1 +531182,CC(CCc1ccc(O)cc1)NCCc1cc(O)c(O)cc1,300.16052,[M-H]-,60.0,test,CC(CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1 +531183,CC(CCc1ccc(O)cc1)NCCc1cc(O)c(O)cc1,300.16052,[M-H]-,20.0,test,CC(CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1 +531184,CC(CCc1ccc(O)cc1)NCCc1cc(O)c(O)cc1,300.16052,[M-H]-,45.0,test,CC(CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1 +531185,CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1,284.16451,[M+H-H2O]+,20.0,test,CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1 +531186,CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1,284.16451,[M+H-H2O]+,20.0,test,CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1 +531187,CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1,284.16451,[M+H-H2O]+,60.0,test,CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1 +531188,CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1,284.16451,[M+H-H2O]+,20.0,test,CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1 +531189,CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1,284.16451,[M+H-H2O]+,45.0,test,CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1 +531190,CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1,302.17507,[M+H]+,20.0,test,CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1 +531191,CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1,302.17507,[M+H]+,20.0,test,CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1 +531192,CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1,302.17507,[M+H]+,15.0,test,CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1 +531193,CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1,302.17507,[M+H]+,60.0,test,CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1 +531194,CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1,302.17507,[M+H]+,30.0,test,CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1 +531195,CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1,302.17507,[M+H]+,20.0,test,CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1 +531196,CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1,302.17507,[M+H]+,60.0,test,CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1 +531197,CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1,302.17507,[M+H]+,20.0,test,CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1 +531198,CC(CCc1ccc(O)cc1)NCCc1cc(O)c(O)cc1,302.17507,[M+H]+,20.0,test,CC(CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1 +531199,CC(CCc1ccc(O)cc1)NCCc1cc(O)c(O)cc1,302.17507,[M+H]+,20.0,test,CC(CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1 +531200,CC(CCc1ccc(O)cc1)NCCc1cc(O)c(O)cc1,302.17507,[M+H]+,30.0,test,CC(CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1 +531201,CC(CCc1ccc(O)cc1)NCCc1cc(O)c(O)cc1,302.17507,[M+H]+,60.0,test,CC(CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1 +531202,CC(CCc1ccc(O)cc1)NCCc1cc(O)c(O)cc1,302.17507,[M+H]+,15.0,test,CC(CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1 +531203,CC(CCc1ccc(O)cc1)NCCc1cc(O)c(O)cc1,302.17507,[M+H]+,20.0,test,CC(CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1 +531204,CC(CCc1ccc(O)cc1)NCCc1cc(O)c(O)cc1,302.17507,[M+H]+,60.0,test,CC(CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1 +531205,CC(CCc1ccc(O)cc1)NCCc1cc(O)c(O)cc1,302.17507,[M+H]+,20.0,test,CC(CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1 +531206,CCOc1c(OCC)cc(C(=O)N2C3C=CCC2CC3)cc1,302.17507,[M+H]+,20.0,test,CCOc1ccc(C(=O)N2C3C=CCC2CC3)cc1OCC +531207,CCOc1c(OCC)cc(C(=O)N2C3C=CCC2CC3)cc1,302.17507,[M+H]+,20.0,test,CCOc1ccc(C(=O)N2C3C=CCC2CC3)cc1OCC +531208,CCOc1c(OCC)cc(C(=O)N2C3C=CCC2CC3)cc1,302.17507,[M+H]+,60.0,test,CCOc1ccc(C(=O)N2C3C=CCC2CC3)cc1OCC +531209,CCOc1c(OCC)cc(C(=O)N2C3C=CCC2CC3)cc1,302.17507,[M+H]+,30.0,test,CCOc1ccc(C(=O)N2C3C=CCC2CC3)cc1OCC +531210,CCOc1c(OCC)cc(C(=O)N2C3C=CCC2CC3)cc1,302.17507,[M+H]+,20.0,test,CCOc1ccc(C(=O)N2C3C=CCC2CC3)cc1OCC +531211,CCOc1c(OCC)cc(C(=O)N2C3C=CCC2CC3)cc1,302.17507,[M+H]+,30.0,test,CCOc1ccc(C(=O)N2C3C=CCC2CC3)cc1OCC +531212,CCOc1c(OCC)cc(C(=O)N2C3C=CCC2CC3)cc1,302.17507,[M+H]+,20.0,test,CCOc1ccc(C(=O)N2C3C=CCC2CC3)cc1OCC +531213,CCCCC(CC)CNC(=O)c1cc2ccccc2c(=O)o1,302.17507,[M+H]+,20.0,test,CCCCC(CC)CNC(=O)c1cc2ccccc2c(=O)o1 +531214,CCCCC(CC)CNC(=O)c1cc2ccccc2c(=O)o1,302.17507,[M+H]+,20.0,test,CCCCC(CC)CNC(=O)c1cc2ccccc2c(=O)o1 +531215,CCCCC(CC)CNC(=O)c1cc2ccccc2c(=O)o1,302.17507,[M+H]+,60.0,test,CCCCC(CC)CNC(=O)c1cc2ccccc2c(=O)o1 +531216,CCCCC(CC)CNC(=O)c1cc2ccccc2c(=O)o1,302.17507,[M+H]+,30.0,test,CCCCC(CC)CNC(=O)c1cc2ccccc2c(=O)o1 +531217,CCCCC(CC)CNC(=O)c1cc2ccccc2c(=O)o1,302.17507,[M+H]+,20.0,test,CCCCC(CC)CNC(=O)c1cc2ccccc2c(=O)o1 +531218,COC1=CCC2=C(CCNC2Cc2cc(OC)c(O)cc2)C1,302.17507,[M+H]+,20.0,test,COC1=CCC2=C(CCNC2Cc2ccc(O)c(OC)c2)C1 +531219,COC1=CCC2=C(CCNC2Cc2cc(OC)c(O)cc2)C1,302.17507,[M+H]+,20.0,test,COC1=CCC2=C(CCNC2Cc2ccc(O)c(OC)c2)C1 +531220,COC1=CCC2=C(CCNC2Cc2cc(OC)c(O)cc2)C1,302.17507,[M+H]+,60.0,test,COC1=CCC2=C(CCNC2Cc2ccc(O)c(OC)c2)C1 +531221,COC1=CCC2=C(CCNC2Cc2cc(OC)c(O)cc2)C1,302.17507,[M+H]+,15.0,test,COC1=CCC2=C(CCNC2Cc2ccc(O)c(OC)c2)C1 +531222,COC1=CCC2=C(CCNC2Cc2cc(OC)c(O)cc2)C1,302.17507,[M+H]+,20.0,test,COC1=CCC2=C(CCNC2Cc2ccc(O)c(OC)c2)C1 +531223,O=C(O)C1CCCCC1C(=O)Nc1cccc2c1CCCC2,300.16052,[M-H]-,20.0,test,O=C(O)C1CCCCC1C(=O)Nc1cccc2c1CCCC2 +531224,O=C(O)C1CCCCC1C(=O)Nc1cccc2c1CCCC2,300.16052,[M-H]-,20.0,test,O=C(O)C1CCCCC1C(=O)Nc1cccc2c1CCCC2 +531225,O=C(O)C1CCCCC1C(=O)Nc1cccc2c1CCCC2,300.16052,[M-H]-,45.0,test,O=C(O)C1CCCCC1C(=O)Nc1cccc2c1CCCC2 +531226,O=C(O)C1CCCCC1C(=O)Nc1cccc2c1CCCC2,300.16052,[M-H]-,60.0,test,O=C(O)C1CCCCC1C(=O)Nc1cccc2c1CCCC2 +531227,O=C(O)C1CCCCC1C(=O)Nc1cccc2c1CCCC2,300.16052,[M-H]-,20.0,test,O=C(O)C1CCCCC1C(=O)Nc1cccc2c1CCCC2 +531228,O=C(O)C1CCCCC1C(=O)Nc1cccc2c1CCCC2,300.16052,[M-H]-,20.0,test,O=C(O)C1CCCCC1C(=O)Nc1cccc2c1CCCC2 +531229,O=C(O)C1CCCCC1C(=O)Nc1cccc2c1CCCC2,300.16052,[M-H]-,45.0,test,O=C(O)C1CCCCC1C(=O)Nc1cccc2c1CCCC2 +531230,O=C(O)C1CCCCC1C(=O)Nc1cccc2c1CCCC2,300.16052,[M-H]-,60.0,test,O=C(O)C1CCCCC1C(=O)Nc1cccc2c1CCCC2 +531231,O=C(O)C1CCCCC1C(=O)Nc1ccc2c(c1)CCCC2,300.16052,[M-H]-,20.0,test,O=C(O)C1CCCCC1C(=O)Nc1ccc2c(c1)CCCC2 +531232,O=C(O)C1CCCCC1C(=O)Nc1ccc2c(c1)CCCC2,300.16052,[M-H]-,20.0,test,O=C(O)C1CCCCC1C(=O)Nc1ccc2c(c1)CCCC2 +531233,O=C(O)C1CCCCC1C(=O)Nc1ccc2c(c1)CCCC2,300.16052,[M-H]-,45.0,test,O=C(O)C1CCCCC1C(=O)Nc1ccc2c(c1)CCCC2 +531234,O=C(O)C1CCCCC1C(=O)Nc1ccc2c(c1)CCCC2,300.16052,[M-H]-,60.0,test,O=C(O)C1CCCCC1C(=O)Nc1ccc2c(c1)CCCC2 +531235,O=C(O)C1CCCCC1C(=O)Nc1ccc2c(c1)CCCC2,300.16052,[M-H]-,20.0,test,O=C(O)C1CCCCC1C(=O)Nc1ccc2c(c1)CCCC2 +531236,O=C(O)C1CCCCC1C(=O)Nc1ccc2c(c1)CCCC2,300.16052,[M-H]-,45.0,test,O=C(O)C1CCCCC1C(=O)Nc1ccc2c(c1)CCCC2 +531237,O=C(O)C1CCCCC1C(=O)Nc1ccc2c(c1)CCCC2,300.16052,[M-H]-,60.0,test,O=C(O)C1CCCCC1C(=O)Nc1ccc2c(c1)CCCC2 +531238,O=C(O)C1CCCCC1C(=O)Nc1ccc2c(c1)CCCC2,300.16052,[M-H]-,20.0,test,O=C(O)C1CCCCC1C(=O)Nc1ccc2c(c1)CCCC2 +531239,Cc1ccc(C)c(NC(=O)C2CC(=O)OC23CCCCC3)c1,300.16052,[M-H]-,20.0,test,Cc1ccc(C)c(NC(=O)C2CC(=O)OC23CCCCC3)c1 +531240,Cc1ccc(C)c(NC(=O)C2CC(=O)OC23CCCCC3)c1,300.16052,[M-H]-,20.0,test,Cc1ccc(C)c(NC(=O)C2CC(=O)OC23CCCCC3)c1 +531241,Cc1ccc(C)c(NC(=O)C2CC(=O)OC23CCCCC3)c1,300.16052,[M-H]-,60.0,test,Cc1ccc(C)c(NC(=O)C2CC(=O)OC23CCCCC3)c1 +531242,Cc1ccc(C)c(NC(=O)C2CC(=O)OC23CCCCC3)c1,300.16052,[M-H]-,15.0,test,Cc1ccc(C)c(NC(=O)C2CC(=O)OC23CCCCC3)c1 +531243,Cc1ccc(C)c(NC(=O)C2CC(=O)OC23CCCCC3)c1,300.16052,[M-H]-,20.0,test,Cc1ccc(C)c(NC(=O)C2CC(=O)OC23CCCCC3)c1 +531244,Cc1ccc(C)c(NC(=O)C2CC(=O)OC23CCCCC3)c1,300.16052,[M-H]-,15.0,test,Cc1ccc(C)c(NC(=O)C2CC(=O)OC23CCCCC3)c1 +531245,Cc1ccc(C)c(NC(=O)C2CC(=O)OC23CCCCC3)c1,300.16052,[M-H]-,20.0,test,Cc1ccc(C)c(NC(=O)C2CC(=O)OC23CCCCC3)c1 +531246,Cc1ccc(C)c(NC(=O)C2CC(=O)OC23CCCCC3)c1,300.16052,[M-H]-,60.0,test,Cc1ccc(C)c(NC(=O)C2CC(=O)OC23CCCCC3)c1 +531247,Cc1ccc(C)c(NC(=O)C2CC(=O)OC23CCCCC3)c1,336.1372,[M+Cl]-,20.0,test,Cc1ccc(C)c(NC(=O)C2CC(=O)OC23CCCCC3)c1 +531248,Cc1ccc(C)c(NC(=O)C2CC(=O)OC23CCCCC3)c1,336.1372,[M+Cl]-,20.0,test,Cc1ccc(C)c(NC(=O)C2CC(=O)OC23CCCCC3)c1 +531249,Cc1ccc(C)c(NC(=O)C2CC(=O)OC23CCCCC3)c1,336.1372,[M+Cl]-,60.0,test,Cc1ccc(C)c(NC(=O)C2CC(=O)OC23CCCCC3)c1 +531250,Cc1ccc(C)c(NC(=O)C2CC(=O)OC23CCCCC3)c1,336.1372,[M+Cl]-,15.0,test,Cc1ccc(C)c(NC(=O)C2CC(=O)OC23CCCCC3)c1 +531251,Cc1ccc(C)c(NC(=O)C2CC(=O)OC23CCCCC3)c1,336.1372,[M+Cl]-,20.0,test,Cc1ccc(C)c(NC(=O)C2CC(=O)OC23CCCCC3)c1 +531252,Cc1ccc(C)c(NC(=O)C2CC(=O)OC23CCCCC3)c1,346.166,[M+FA]-,20.0,test,Cc1ccc(C)c(NC(=O)C2CC(=O)OC23CCCCC3)c1 +531253,Cc1ccc(C)c(NC(=O)C2CC(=O)OC23CCCCC3)c1,346.166,[M+FA]-,20.0,test,Cc1ccc(C)c(NC(=O)C2CC(=O)OC23CCCCC3)c1 +531254,Cc1ccc(C)c(NC(=O)C2CC(=O)OC23CCCCC3)c1,346.166,[M+FA]-,60.0,test,Cc1ccc(C)c(NC(=O)C2CC(=O)OC23CCCCC3)c1 +531255,Cc1ccc(C)c(NC(=O)C2CC(=O)OC23CCCCC3)c1,346.166,[M+FA]-,15.0,test,Cc1ccc(C)c(NC(=O)C2CC(=O)OC23CCCCC3)c1 +531256,Cc1ccc(C)c(NC(=O)C2CC(=O)OC23CCCCC3)c1,346.166,[M+FA]-,20.0,test,Cc1ccc(C)c(NC(=O)C2CC(=O)OC23CCCCC3)c1 +531257,COc1cc(OC)c(OC)cc1CNC(C)c1ccccc1,302.17507,[M+H]+,20.0,test,COc1cc(OC)c(OC)cc1CNC(C)c1ccccc1 +531258,COc1cc(OC)c(OC)cc1CNC(C)c1ccccc1,302.17507,[M+H]+,20.0,test,COc1cc(OC)c(OC)cc1CNC(C)c1ccccc1 +531259,COc1cc(OC)c(OC)cc1CNC(C)c1ccccc1,302.17507,[M+H]+,60.0,test,COc1cc(OC)c(OC)cc1CNC(C)c1ccccc1 +531260,COc1cc(OC)c(OC)cc1CNC(C)c1ccccc1,302.17507,[M+H]+,15.0,test,COc1cc(OC)c(OC)cc1CNC(C)c1ccccc1 +531261,COc1cc(OC)c(OC)cc1CNC(C)c1ccccc1,302.17507,[M+H]+,20.0,test,COc1cc(OC)c(OC)cc1CNC(C)c1ccccc1 +531262,CCN(C(=O)C12CCC(C)(C(=O)O1)C2(C)C)c1ccccc1,302.17507,[M+H]+,20.0,test,CCN(C(=O)C12CCC(C)(C(=O)O1)C2(C)C)c1ccccc1 +531263,CCN(C(=O)C12CCC(C)(C(=O)O1)C2(C)C)c1ccccc1,302.17507,[M+H]+,20.0,test,CCN(C(=O)C12CCC(C)(C(=O)O1)C2(C)C)c1ccccc1 +531264,CCN(C(=O)C12CCC(C)(C(=O)O1)C2(C)C)c1ccccc1,302.17507,[M+H]+,60.0,test,CCN(C(=O)C12CCC(C)(C(=O)O1)C2(C)C)c1ccccc1 +531265,CCN(C(=O)C12CCC(C)(C(=O)O1)C2(C)C)c1ccccc1,302.17507,[M+H]+,30.0,test,CCN(C(=O)C12CCC(C)(C(=O)O1)C2(C)C)c1ccccc1 +531266,CCN(C(=O)C12CCC(C)(C(=O)O1)C2(C)C)c1ccccc1,302.17507,[M+H]+,20.0,test,CCN(C(=O)C12CCC(C)(C(=O)O1)C2(C)C)c1ccccc1 +531267,CCN(C(=O)C12CCC(C)(C(=O)O1)C2(C)C)c1ccccc1,302.17507,[M+H]+,20.0,test,CCN(C(=O)C12CCC(C)(C(=O)O1)C2(C)C)c1ccccc1 +531268,CCN(C(=O)C12CCC(C)(C(=O)O1)C2(C)C)c1ccccc1,302.17507,[M+H]+,30.0,test,CCN(C(=O)C12CCC(C)(C(=O)O1)C2(C)C)c1ccccc1 +531269,CCN(C(=O)C12CCC(C)(C(=O)O1)C2(C)C)c1ccccc1,302.17507,[M+H]+,60.0,test,CCN(C(=O)C12CCC(C)(C(=O)O1)C2(C)C)c1ccccc1 +531270,O=C(O)C1CCCCC1C(=O)Nc1ccc2c(c1)CCCC2,302.17507,[M+H]+,20.0,test,O=C(O)C1CCCCC1C(=O)Nc1ccc2c(c1)CCCC2 +531271,O=C(O)C1CCCCC1C(=O)Nc1ccc2c(c1)CCCC2,302.17507,[M+H]+,20.0,test,O=C(O)C1CCCCC1C(=O)Nc1ccc2c(c1)CCCC2 +531272,O=C(O)C1CCCCC1C(=O)Nc1ccc2c(c1)CCCC2,302.17507,[M+H]+,60.0,test,O=C(O)C1CCCCC1C(=O)Nc1ccc2c(c1)CCCC2 +531273,O=C(O)C1CCCCC1C(=O)Nc1ccc2c(c1)CCCC2,302.17507,[M+H]+,15.0,test,O=C(O)C1CCCCC1C(=O)Nc1ccc2c(c1)CCCC2 +531274,O=C(O)C1CCCCC1C(=O)Nc1ccc2c(c1)CCCC2,302.17507,[M+H]+,20.0,test,O=C(O)C1CCCCC1C(=O)Nc1ccc2c(c1)CCCC2 +531275,CCCCC(CC)CNC(=O)c1cc2ccccc2c(=O)o1,302.17507,[M+H]+,20.0,test,CCCCC(CC)CNC(=O)c1cc2ccccc2c(=O)o1 +531276,CCCCC(CC)CNC(=O)c1cc2ccccc2c(=O)o1,302.17507,[M+H]+,20.0,test,CCCCC(CC)CNC(=O)c1cc2ccccc2c(=O)o1 +531277,CCCCC(CC)CNC(=O)c1cc2ccccc2c(=O)o1,302.17507,[M+H]+,60.0,test,CCCCC(CC)CNC(=O)c1cc2ccccc2c(=O)o1 +531278,CCCCC(CC)CNC(=O)c1cc2ccccc2c(=O)o1,302.17507,[M+H]+,30.0,test,CCCCC(CC)CNC(=O)c1cc2ccccc2c(=O)o1 +531279,CCCCC(CC)CNC(=O)c1cc2ccccc2c(=O)o1,302.17507,[M+H]+,20.0,test,CCCCC(CC)CNC(=O)c1cc2ccccc2c(=O)o1 +531280,CCCCC(CC)CNC(=O)c1cc2ccccc2c(=O)o1,302.17507,[M+H]+,20.0,test,CCCCC(CC)CNC(=O)c1cc2ccccc2c(=O)o1 +531281,CCCCC(CC)CNC(=O)c1cc2ccccc2c(=O)o1,302.17507,[M+H]+,30.0,test,CCCCC(CC)CNC(=O)c1cc2ccccc2c(=O)o1 +531282,CCCCC(CC)CNC(=O)c1cc2ccccc2c(=O)o1,302.17507,[M+H]+,60.0,test,CCCCC(CC)CNC(=O)c1cc2ccccc2c(=O)o1 +531283,COc1cccc(OCC(O)CNC(C)c2ccccc2)c1,302.17507,[M+H]+,20.0,test,COc1cccc(OCC(O)CNC(C)c2ccccc2)c1 +531284,COc1cccc(OCC(O)CNC(C)c2ccccc2)c1,302.17507,[M+H]+,20.0,test,COc1cccc(OCC(O)CNC(C)c2ccccc2)c1 +531285,COc1cccc(OCC(O)CNC(C)c2ccccc2)c1,302.17507,[M+H]+,60.0,test,COc1cccc(OCC(O)CNC(C)c2ccccc2)c1 +531286,COc1cccc(OCC(O)CNC(C)c2ccccc2)c1,302.17507,[M+H]+,30.0,test,COc1cccc(OCC(O)CNC(C)c2ccccc2)c1 +531287,COc1cccc(OCC(O)CNC(C)c2ccccc2)c1,302.17507,[M+H]+,20.0,test,COc1cccc(OCC(O)CNC(C)c2ccccc2)c1 +531288,COc1cccc(OCC(O)CNC(C)c2ccccc2)c1,302.17507,[M+H]+,30.0,test,COc1cccc(OCC(O)CNC(C)c2ccccc2)c1 +531289,COc1cccc(OCC(O)CNC(C)c2ccccc2)c1,302.17507,[M+H]+,60.0,test,COc1cccc(OCC(O)CNC(C)c2ccccc2)c1 +531290,COc1cccc(OCC(O)CNC(C)c2ccccc2)c1,302.17507,[M+H]+,20.0,test,COc1cccc(OCC(O)CNC(C)c2ccccc2)c1 +531291,Cc1ccc(C)c(NC(=O)C2CC(=O)OC23CCCCC3)c1,302.17507,[M+H]+,20.0,test,Cc1ccc(C)c(NC(=O)C2CC(=O)OC23CCCCC3)c1 +531292,Cc1ccc(C)c(NC(=O)C2CC(=O)OC23CCCCC3)c1,302.17507,[M+H]+,20.0,test,Cc1ccc(C)c(NC(=O)C2CC(=O)OC23CCCCC3)c1 +531293,Cc1ccc(C)c(NC(=O)C2CC(=O)OC23CCCCC3)c1,302.17507,[M+H]+,60.0,test,Cc1ccc(C)c(NC(=O)C2CC(=O)OC23CCCCC3)c1 +531294,Cc1ccc(C)c(NC(=O)C2CC(=O)OC23CCCCC3)c1,302.17507,[M+H]+,15.0,test,Cc1ccc(C)c(NC(=O)C2CC(=O)OC23CCCCC3)c1 +531295,Cc1ccc(C)c(NC(=O)C2CC(=O)OC23CCCCC3)c1,302.17507,[M+H]+,20.0,test,Cc1ccc(C)c(NC(=O)C2CC(=O)OC23CCCCC3)c1 +531296,CCCCN(CCCC)C(=O)c1cc2ccccc2c(=O)o1,302.17507,[M+H]+,20.0,test,CCCCN(CCCC)C(=O)c1cc2ccccc2c(=O)o1 +531297,CCCCN(CCCC)C(=O)c1cc2ccccc2c(=O)o1,302.17507,[M+H]+,20.0,test,CCCCN(CCCC)C(=O)c1cc2ccccc2c(=O)o1 +531298,CCCCN(CCCC)C(=O)c1cc2ccccc2c(=O)o1,302.17507,[M+H]+,60.0,test,CCCCN(CCCC)C(=O)c1cc2ccccc2c(=O)o1 +531299,CCCCN(CCCC)C(=O)c1cc2ccccc2c(=O)o1,302.17507,[M+H]+,30.0,test,CCCCN(CCCC)C(=O)c1cc2ccccc2c(=O)o1 +531300,CCCCN(CCCC)C(=O)c1cc2ccccc2c(=O)o1,302.17507,[M+H]+,20.0,test,CCCCN(CCCC)C(=O)c1cc2ccccc2c(=O)o1 +531301,CCCCN(CCCC)C(=O)c1cc2ccccc2c(=O)o1,302.17507,[M+H]+,60.0,test,CCCCN(CCCC)C(=O)c1cc2ccccc2c(=O)o1 +531302,CCCCN(CCCC)C(=O)c1cc2ccccc2c(=O)o1,302.17507,[M+H]+,20.0,test,CCCCN(CCCC)C(=O)c1cc2ccccc2c(=O)o1 +531303,CCCCN(CCCC)C(=O)c1cc2ccccc2c(=O)o1,302.17507,[M+H]+,30.0,test,CCCCN(CCCC)C(=O)c1cc2ccccc2c(=O)o1 +531304,CCCCN(CCCC)C(=O)c1cc2ccccc2c(=O)o1,324.15701,[M+Na]+,20.0,test,CCCCN(CCCC)C(=O)c1cc2ccccc2c(=O)o1 +531305,CCCCN(CCCC)C(=O)c1cc2ccccc2c(=O)o1,324.15701,[M+Na]+,20.0,test,CCCCN(CCCC)C(=O)c1cc2ccccc2c(=O)o1 +531306,CCCCN(CCCC)C(=O)c1cc2ccccc2c(=O)o1,324.15701,[M+Na]+,60.0,test,CCCCN(CCCC)C(=O)c1cc2ccccc2c(=O)o1 +531307,CCCCN(CCCC)C(=O)c1cc2ccccc2c(=O)o1,324.15701,[M+Na]+,30.0,test,CCCCN(CCCC)C(=O)c1cc2ccccc2c(=O)o1 +531308,CCCCN(CCCC)C(=O)c1cc2ccccc2c(=O)o1,324.15701,[M+Na]+,20.0,test,CCCCN(CCCC)C(=O)c1cc2ccccc2c(=O)o1 +531309,Cc1ccc(C(C)(C)C)c(OCC(=O)NCc2ccco2)c1,302.17507,[M+H]+,20.0,test,Cc1ccc(C(C)(C)C)c(OCC(=O)NCc2ccco2)c1 +531310,Cc1ccc(C(C)(C)C)c(OCC(=O)NCc2ccco2)c1,302.17507,[M+H]+,20.0,test,Cc1ccc(C(C)(C)C)c(OCC(=O)NCc2ccco2)c1 +531311,Cc1ccc(C(C)(C)C)c(OCC(=O)NCc2ccco2)c1,302.17507,[M+H]+,30.0,test,Cc1ccc(C(C)(C)C)c(OCC(=O)NCc2ccco2)c1 +531312,Cc1ccc(C(C)(C)C)c(OCC(=O)NCc2ccco2)c1,302.17507,[M+H]+,60.0,test,Cc1ccc(C(C)(C)C)c(OCC(=O)NCc2ccco2)c1 +531313,Cc1ccc(C(C)(C)C)c(OCC(=O)NCc2ccco2)c1,302.17507,[M+H]+,20.0,test,Cc1ccc(C(C)(C)C)c(OCC(=O)NCc2ccco2)c1 +531314,CC1(C(=O)O)CCC(C(=O)N2CCc3ccccc32)C1(C)C,284.16451,[M+H-H2O]+,20.0,test,CC1(C(=O)O)CCC(C(=O)N2CCc3ccccc32)C1(C)C +531315,CC1(C(=O)O)CCC(C(=O)N2CCc3ccccc32)C1(C)C,284.16451,[M+H-H2O]+,20.0,test,CC1(C(=O)O)CCC(C(=O)N2CCc3ccccc32)C1(C)C +531316,CC1(C(=O)O)CCC(C(=O)N2CCc3ccccc32)C1(C)C,284.16451,[M+H-H2O]+,60.0,test,CC1(C(=O)O)CCC(C(=O)N2CCc3ccccc32)C1(C)C +531317,CC1(C(=O)O)CCC(C(=O)N2CCc3ccccc32)C1(C)C,284.16451,[M+H-H2O]+,30.0,test,CC1(C(=O)O)CCC(C(=O)N2CCc3ccccc32)C1(C)C +531318,CC1(C(=O)O)CCC(C(=O)N2CCc3ccccc32)C1(C)C,284.16451,[M+H-H2O]+,20.0,test,CC1(C(=O)O)CCC(C(=O)N2CCc3ccccc32)C1(C)C +531319,CC1(C(=O)O)CCC(C(=O)N2CCc3ccccc32)C1(C)C,302.17507,[M+H]+,20.0,test,CC1(C(=O)O)CCC(C(=O)N2CCc3ccccc32)C1(C)C +531320,CC1(C(=O)O)CCC(C(=O)N2CCc3ccccc32)C1(C)C,302.17507,[M+H]+,20.0,test,CC1(C(=O)O)CCC(C(=O)N2CCc3ccccc32)C1(C)C +531321,CC1(C(=O)O)CCC(C(=O)N2CCc3ccccc32)C1(C)C,302.17507,[M+H]+,60.0,test,CC1(C(=O)O)CCC(C(=O)N2CCc3ccccc32)C1(C)C +531322,CC1(C(=O)O)CCC(C(=O)N2CCc3ccccc32)C1(C)C,302.17507,[M+H]+,30.0,test,CC1(C(=O)O)CCC(C(=O)N2CCc3ccccc32)C1(C)C +531323,CC1(C(=O)O)CCC(C(=O)N2CCc3ccccc32)C1(C)C,302.17507,[M+H]+,20.0,test,CC1(C(=O)O)CCC(C(=O)N2CCc3ccccc32)C1(C)C +531324,CC1(C(=O)O)CCC(C(=O)N2CCc3ccccc32)C1(C)C,302.17507,[M+H]+,60.0,test,CC1(C(=O)O)CCC(C(=O)N2CCc3ccccc32)C1(C)C +531325,CC1(C(=O)O)CCC(C(=O)N2CCc3ccccc32)C1(C)C,302.17507,[M+H]+,30.0,test,CC1(C(=O)O)CCC(C(=O)N2CCc3ccccc32)C1(C)C +531326,CC1(C(=O)O)CCC(C(=O)N2CCc3ccccc32)C1(C)C,302.17507,[M+H]+,20.0,test,CC1(C(=O)O)CCC(C(=O)N2CCc3ccccc32)C1(C)C +531327,COC1=CCC2=C(CCNC2Cc2ccc(O)c(OC)c2)C1,302.17507,[M+H]+,20.0,test,COC1=CCC2=C(CCNC2Cc2ccc(O)c(OC)c2)C1 +531328,COC1=CCC2=C(CCNC2Cc2ccc(O)c(OC)c2)C1,302.17507,[M+H]+,20.0,test,COC1=CCC2=C(CCNC2Cc2ccc(O)c(OC)c2)C1 +531329,COC1=CCC2=C(CCNC2Cc2ccc(O)c(OC)c2)C1,302.17507,[M+H]+,60.0,test,COC1=CCC2=C(CCNC2Cc2ccc(O)c(OC)c2)C1 +531330,COC1=CCC2=C(CCNC2Cc2ccc(O)c(OC)c2)C1,302.17507,[M+H]+,30.0,test,COC1=CCC2=C(CCNC2Cc2ccc(O)c(OC)c2)C1 +531331,COC1=CCC2=C(CCNC2Cc2ccc(O)c(OC)c2)C1,302.17507,[M+H]+,20.0,test,COC1=CCC2=C(CCNC2Cc2ccc(O)c(OC)c2)C1 +531332,O=C(O)C1CCCCC1C(=O)Nc1cccc2c1CCCC2,284.16451,[M+H-H2O]+,20.0,test,O=C(O)C1CCCCC1C(=O)Nc1cccc2c1CCCC2 +531333,O=C(O)C1CCCCC1C(=O)Nc1cccc2c1CCCC2,284.16451,[M+H-H2O]+,20.0,test,O=C(O)C1CCCCC1C(=O)Nc1cccc2c1CCCC2 +531334,O=C(O)C1CCCCC1C(=O)Nc1cccc2c1CCCC2,284.16451,[M+H-H2O]+,45.0,test,O=C(O)C1CCCCC1C(=O)Nc1cccc2c1CCCC2 +531335,O=C(O)C1CCCCC1C(=O)Nc1cccc2c1CCCC2,284.16451,[M+H-H2O]+,60.0,test,O=C(O)C1CCCCC1C(=O)Nc1cccc2c1CCCC2 +531336,O=C(O)C1CCCCC1C(=O)Nc1cccc2c1CCCC2,284.16451,[M+H-H2O]+,20.0,test,O=C(O)C1CCCCC1C(=O)Nc1cccc2c1CCCC2 +531337,O=C(O)C1CCCCC1C(=O)Nc1cccc2c1CCCC2,302.17507,[M+H]+,20.0,test,O=C(O)C1CCCCC1C(=O)Nc1cccc2c1CCCC2 +531338,O=C(O)C1CCCCC1C(=O)Nc1cccc2c1CCCC2,302.17507,[M+H]+,20.0,test,O=C(O)C1CCCCC1C(=O)Nc1cccc2c1CCCC2 +531339,O=C(O)C1CCCCC1C(=O)Nc1cccc2c1CCCC2,302.17507,[M+H]+,60.0,test,O=C(O)C1CCCCC1C(=O)Nc1cccc2c1CCCC2 +531340,O=C(O)C1CCCCC1C(=O)Nc1cccc2c1CCCC2,302.17507,[M+H]+,15.0,test,O=C(O)C1CCCCC1C(=O)Nc1cccc2c1CCCC2 +531341,O=C(O)C1CCCCC1C(=O)Nc1cccc2c1CCCC2,302.17507,[M+H]+,20.0,test,O=C(O)C1CCCCC1C(=O)Nc1cccc2c1CCCC2 +531342,O=C(O)C1CCCCC1C(=O)Nc1cccc2c1CCCC2,302.17507,[M+H]+,60.0,test,O=C(O)C1CCCCC1C(=O)Nc1cccc2c1CCCC2 +531343,O=C(O)C1CCCCC1C(=O)Nc1cccc2c1CCCC2,302.17507,[M+H]+,15.0,test,O=C(O)C1CCCCC1C(=O)Nc1cccc2c1CCCC2 +531344,O=C(O)C1CCCCC1C(=O)Nc1cccc2c1CCCC2,302.17507,[M+H]+,20.0,test,O=C(O)C1CCCCC1C(=O)Nc1cccc2c1CCCC2 +531345,CC(O)(CNC(=O)CCCc1ccccc1)Cc1ccco1,284.16451,[M+H-H2O]+,20.0,test,CC(O)(CNC(=O)CCCc1ccccc1)Cc1ccco1 +531346,CC(O)(CNC(=O)CCCc1ccccc1)Cc1ccco1,284.16451,[M+H-H2O]+,20.0,test,CC(O)(CNC(=O)CCCc1ccccc1)Cc1ccco1 +531347,CC(O)(CNC(=O)CCCc1ccccc1)Cc1ccco1,284.16451,[M+H-H2O]+,60.0,test,CC(O)(CNC(=O)CCCc1ccccc1)Cc1ccco1 +531348,CC(O)(CNC(=O)CCCc1ccccc1)Cc1ccco1,284.16451,[M+H-H2O]+,30.0,test,CC(O)(CNC(=O)CCCc1ccccc1)Cc1ccco1 +531349,CC(O)(CNC(=O)CCCc1ccccc1)Cc1ccco1,284.16451,[M+H-H2O]+,20.0,test,CC(O)(CNC(=O)CCCc1ccccc1)Cc1ccco1 +531350,CC(O)(CNC(=O)CCCc1ccccc1)Cc1ccco1,302.17507,[M+H]+,20.0,test,CC(O)(CNC(=O)CCCc1ccccc1)Cc1ccco1 +531351,CC(O)(CNC(=O)CCCc1ccccc1)Cc1ccco1,302.17507,[M+H]+,20.0,test,CC(O)(CNC(=O)CCCc1ccccc1)Cc1ccco1 +531352,CC(O)(CNC(=O)CCCc1ccccc1)Cc1ccco1,302.17507,[M+H]+,60.0,test,CC(O)(CNC(=O)CCCc1ccccc1)Cc1ccco1 +531353,CC(O)(CNC(=O)CCCc1ccccc1)Cc1ccco1,302.17507,[M+H]+,15.0,test,CC(O)(CNC(=O)CCCc1ccccc1)Cc1ccco1 +531354,CC(O)(CNC(=O)CCCc1ccccc1)Cc1ccco1,302.17507,[M+H]+,20.0,test,CC(O)(CNC(=O)CCCc1ccccc1)Cc1ccco1 +531355,O=C(C1CCOCC1)N1CCCCC(c2ccc(F)cc2)C1,306.18638,[M+H]+,20.0,test,O=C(C1CCOCC1)N1CCCCC(c2ccc(F)cc2)C1 +531356,O=C(C1CCOCC1)N1CCCCC(c2ccc(F)cc2)C1,306.18638,[M+H]+,20.0,test,O=C(C1CCOCC1)N1CCCCC(c2ccc(F)cc2)C1 +531357,O=C(C1CCOCC1)N1CCCCC(c2ccc(F)cc2)C1,306.18638,[M+H]+,60.0,test,O=C(C1CCOCC1)N1CCCCC(c2ccc(F)cc2)C1 +531358,O=C(C1CCOCC1)N1CCCCC(c2ccc(F)cc2)C1,306.18638,[M+H]+,20.0,test,O=C(C1CCOCC1)N1CCCCC(c2ccc(F)cc2)C1 +531359,O=C(C1CCOCC1)N1CCCCC(c2ccc(F)cc2)C1,306.18638,[M+H]+,45.0,test,O=C(C1CCOCC1)N1CCCCC(c2ccc(F)cc2)C1 +531360,O=C(C1CCOCC1)N1CCCCC(c2ccc(F)cc2)C1,306.18638,[M+H]+,20.0,test,O=C(C1CCOCC1)N1CCCCC(c2ccc(F)cc2)C1 +531361,O=C(C1CCOCC1)N1CCCCC(c2ccc(F)cc2)C1,306.18638,[M+H]+,45.0,test,O=C(C1CCOCC1)N1CCCCC(c2ccc(F)cc2)C1 +531362,O=C(C1CCOCC1)N1CCCCC(c2ccc(F)cc2)C1,306.18638,[M+H]+,20.0,test,O=C(C1CCOCC1)N1CCCCC(c2ccc(F)cc2)C1 +531363,O=C(C1CCOCC1)N1CCCCC(c2ccc(F)cc2)C1,306.18638,[M+H]+,20.0,test,O=C(C1CCOCC1)N1CCCCC(c2ccc(F)cc2)C1 +531364,O=C(C1CCOCC1)N1CCCCC(c2ccc(F)cc2)C1,306.18638,[M+H]+,45.0,test,O=C(C1CCOCC1)N1CCCCC(c2ccc(F)cc2)C1 +531365,O=C(C1CCOCC1)N1CCCCC(c2ccc(F)cc2)C1,306.18638,[M+H]+,60.0,test,O=C(C1CCOCC1)N1CCCCC(c2ccc(F)cc2)C1 +531366,O=C(C1CCOCC1)N1CCCCC(c2ccc(F)cc2)C1,306.18638,[M+H]+,20.0,test,O=C(C1CCOCC1)N1CCCCC(c2ccc(F)cc2)C1 +531367,CCSC1CCCCN(C(=O)CN2C(=O)Cc3ccccc32)C1,333.16312,[M+H]+,20.0,test,CCSC1CCCCN(C(=O)CN2C(=O)Cc3ccccc32)C1 +531368,CCSC1CCCCN(C(=O)CN2C(=O)Cc3ccccc32)C1,333.16312,[M+H]+,20.0,test,CCSC1CCCCN(C(=O)CN2C(=O)Cc3ccccc32)C1 +531369,CCSC1CCCCN(C(=O)CN2C(=O)Cc3ccccc32)C1,333.16312,[M+H]+,60.0,test,CCSC1CCCCN(C(=O)CN2C(=O)Cc3ccccc32)C1 +531370,CCSC1CCCCN(C(=O)CN2C(=O)Cc3ccccc32)C1,333.16312,[M+H]+,30.0,test,CCSC1CCCCN(C(=O)CN2C(=O)Cc3ccccc32)C1 +531371,CCSC1CCCCN(C(=O)CN2C(=O)Cc3ccccc32)C1,333.16312,[M+H]+,20.0,test,CCSC1CCCCN(C(=O)CN2C(=O)Cc3ccccc32)C1 +531372,CCSC1CCCCN(C(=O)CN2C(=O)Cc3ccccc32)C1,333.16312,[M+H]+,60.0,test,CCSC1CCCCN(C(=O)CN2C(=O)Cc3ccccc32)C1 +531373,CCSC1CCCCN(C(=O)CN2C(=O)Cc3ccccc32)C1,333.16312,[M+H]+,30.0,test,CCSC1CCCCN(C(=O)CN2C(=O)Cc3ccccc32)C1 +531374,CCSC1CCCCN(C(=O)CN2C(=O)Cc3ccccc32)C1,333.16312,[M+H]+,20.0,test,CCSC1CCCCN(C(=O)CN2C(=O)Cc3ccccc32)C1 +531375,CN1CCC2CN(S(=O)(=O)C3=Cc4ccccc4CC3)CC2C1,333.16312,[M+H]+,20.0,test,CN1CCC2CN(S(=O)(=O)C3=Cc4ccccc4CC3)CC2C1 +531376,CN1CCC2CN(S(=O)(=O)C3=Cc4ccccc4CC3)CC2C1,333.16312,[M+H]+,20.0,test,CN1CCC2CN(S(=O)(=O)C3=Cc4ccccc4CC3)CC2C1 +531377,CN1CCC2CN(S(=O)(=O)C3=Cc4ccccc4CC3)CC2C1,333.16312,[M+H]+,60.0,test,CN1CCC2CN(S(=O)(=O)C3=Cc4ccccc4CC3)CC2C1 +531378,CN1CCC2CN(S(=O)(=O)C3=Cc4ccccc4CC3)CC2C1,333.16312,[M+H]+,20.0,test,CN1CCC2CN(S(=O)(=O)C3=Cc4ccccc4CC3)CC2C1 +531379,CN1CCC2CN(S(=O)(=O)C3=Cc4ccccc4CC3)CC2C1,333.16312,[M+H]+,45.0,test,CN1CCC2CN(S(=O)(=O)C3=Cc4ccccc4CC3)CC2C1 +531380,CN1CCC2CN(S(=O)(=O)C3=Cc4ccccc4CC3)CC2C1,333.16312,[M+H]+,60.0,test,CN1CCC2CN(S(=O)(=O)C3=Cc4ccccc4CC3)CC2C1 +531381,CN1CCC2CN(S(=O)(=O)C3=Cc4ccccc4CC3)CC2C1,333.16312,[M+H]+,20.0,test,CN1CCC2CN(S(=O)(=O)C3=Cc4ccccc4CC3)CC2C1 +531382,CSCC[C@@H](CO)NC(=O)c1cc2c(cc1)[nH]c1c2CCCC1,333.16312,[M+H]+,20.0,test,CSCC[C@@H](CO)NC(=O)c1ccc2[nH]c3c(c2c1)CCCC3 +531383,CSCC[C@@H](CO)NC(=O)c1cc2c(cc1)[nH]c1c2CCCC1,333.16312,[M+H]+,20.0,test,CSCC[C@@H](CO)NC(=O)c1ccc2[nH]c3c(c2c1)CCCC3 +531384,CSCC[C@@H](CO)NC(=O)c1cc2c(cc1)[nH]c1c2CCCC1,333.16312,[M+H]+,60.0,test,CSCC[C@@H](CO)NC(=O)c1ccc2[nH]c3c(c2c1)CCCC3 +531385,CSCC[C@@H](CO)NC(=O)c1cc2c(cc1)[nH]c1c2CCCC1,333.16312,[M+H]+,30.0,test,CSCC[C@@H](CO)NC(=O)c1ccc2[nH]c3c(c2c1)CCCC3 +531386,CSCC[C@@H](CO)NC(=O)c1cc2c(cc1)[nH]c1c2CCCC1,333.16312,[M+H]+,20.0,test,CSCC[C@@H](CO)NC(=O)c1ccc2[nH]c3c(c2c1)CCCC3 +531387,CC(O)(CNC(=O)NCCCc1ccccc1)Cc1ccsc1,367.12525,[M+Cl]-,20.0,test,CC(O)(CNC(=O)NCCCc1ccccc1)Cc1ccsc1 +531388,CC(O)(CNC(=O)NCCCc1ccccc1)Cc1ccsc1,367.12525,[M+Cl]-,20.0,test,CC(O)(CNC(=O)NCCCc1ccccc1)Cc1ccsc1 +531389,CC(O)(CNC(=O)NCCCc1ccccc1)Cc1ccsc1,367.12525,[M+Cl]-,60.0,test,CC(O)(CNC(=O)NCCCc1ccccc1)Cc1ccsc1 +531390,CC(O)(CNC(=O)NCCCc1ccccc1)Cc1ccsc1,367.12525,[M+Cl]-,15.0,test,CC(O)(CNC(=O)NCCCc1ccccc1)Cc1ccsc1 +531391,CC(O)(CNC(=O)NCCCc1ccccc1)Cc1ccsc1,367.12525,[M+Cl]-,20.0,test,CC(O)(CNC(=O)NCCCc1ccccc1)Cc1ccsc1 +531392,CC(O)(CNC(=O)NCCCc1ccccc1)Cc1ccsc1,377.15405,[M+FA]-,20.0,test,CC(O)(CNC(=O)NCCCc1ccccc1)Cc1ccsc1 +531393,CC(O)(CNC(=O)NCCCc1ccccc1)Cc1ccsc1,377.15405,[M+FA]-,20.0,test,CC(O)(CNC(=O)NCCCc1ccccc1)Cc1ccsc1 +531394,CC(O)(CNC(=O)NCCCc1ccccc1)Cc1ccsc1,377.15405,[M+FA]-,60.0,test,CC(O)(CNC(=O)NCCCc1ccccc1)Cc1ccsc1 +531395,CC(O)(CNC(=O)NCCCc1ccccc1)Cc1ccsc1,377.15405,[M+FA]-,15.0,test,CC(O)(CNC(=O)NCCCc1ccccc1)Cc1ccsc1 +531396,CC(O)(CNC(=O)NCCCc1ccccc1)Cc1ccsc1,377.15405,[M+FA]-,20.0,test,CC(O)(CNC(=O)NCCCc1ccccc1)Cc1ccsc1 +531397,CC(O)(CNC(=O)NCCCc1ccccc1)Cc1ccsc1,377.15405,[M+FA]-,15.0,test,CC(O)(CNC(=O)NCCCc1ccccc1)Cc1ccsc1 +531398,CC(O)(CNC(=O)NCCCc1ccccc1)Cc1ccsc1,377.15405,[M+FA]-,20.0,test,CC(O)(CNC(=O)NCCCc1ccccc1)Cc1ccsc1 +531399,CC(O)(CNC(=O)NCCCc1ccccc1)Cc1ccsc1,377.15405,[M+FA]-,60.0,test,CC(O)(CNC(=O)NCCCc1ccccc1)Cc1ccsc1 +531400,Cc1ccc(NC(=O)NCCC(CCO)c2cccs2)cc1C,377.15405,[M+FA]-,20.0,test,Cc1ccc(NC(=O)NCCC(CCO)c2cccs2)cc1C +531401,Cc1ccc(NC(=O)NCCC(CCO)c2cccs2)cc1C,377.15405,[M+FA]-,20.0,test,Cc1ccc(NC(=O)NCCC(CCO)c2cccs2)cc1C +531402,Cc1ccc(NC(=O)NCCC(CCO)c2cccs2)cc1C,377.15405,[M+FA]-,60.0,test,Cc1ccc(NC(=O)NCCC(CCO)c2cccs2)cc1C +531403,Cc1ccc(NC(=O)NCCC(CCO)c2cccs2)cc1C,377.15405,[M+FA]-,15.0,test,Cc1ccc(NC(=O)NCCC(CCO)c2cccs2)cc1C +531404,Cc1ccc(NC(=O)NCCC(CCO)c2cccs2)cc1C,377.15405,[M+FA]-,20.0,test,Cc1ccc(NC(=O)NCCC(CCO)c2cccs2)cc1C +531405,Cc1ccc(NC(=O)NCCC(CCO)c2cccs2)cc1C,377.15405,[M+FA]-,15.0,test,Cc1ccc(NC(=O)NCCC(CCO)c2cccs2)cc1C +531406,Cc1ccc(NC(=O)NCCC(CCO)c2cccs2)cc1C,377.15405,[M+FA]-,20.0,test,Cc1ccc(NC(=O)NCCC(CCO)c2cccs2)cc1C +531407,Cc1ccc(NC(=O)NCCC(CCO)c2cccs2)cc1C,377.15405,[M+FA]-,60.0,test,Cc1ccc(NC(=O)NCCC(CCO)c2cccs2)cc1C +531408,c1csc(COc2ccc(CNCCN3CCOCC3)cc2)c1,333.16312,[M+H]+,20.0,test,c1csc(COc2ccc(CNCCN3CCOCC3)cc2)c1 +531409,c1csc(COc2ccc(CNCCN3CCOCC3)cc2)c1,333.16312,[M+H]+,20.0,test,c1csc(COc2ccc(CNCCN3CCOCC3)cc2)c1 +531410,c1csc(COc2ccc(CNCCN3CCOCC3)cc2)c1,333.16312,[M+H]+,30.0,test,c1csc(COc2ccc(CNCCN3CCOCC3)cc2)c1 +531411,c1csc(COc2ccc(CNCCN3CCOCC3)cc2)c1,333.16312,[M+H]+,60.0,test,c1csc(COc2ccc(CNCCN3CCOCC3)cc2)c1 +531412,c1csc(COc2ccc(CNCCN3CCOCC3)cc2)c1,333.16312,[M+H]+,15.0,test,c1csc(COc2ccc(CNCCN3CCOCC3)cc2)c1 +531413,c1csc(COc2ccc(CNCCN3CCOCC3)cc2)c1,333.16312,[M+H]+,20.0,test,c1csc(COc2ccc(CNCCN3CCOCC3)cc2)c1 +531414,c1csc(COc2ccc(CNCCN3CCOCC3)cc2)c1,333.16312,[M+H]+,60.0,test,c1csc(COc2ccc(CNCCN3CCOCC3)cc2)c1 +531415,c1csc(COc2ccc(CNCCN3CCOCC3)cc2)c1,333.16312,[M+H]+,20.0,test,c1csc(COc2ccc(CNCCN3CCOCC3)cc2)c1 +531416,CC(C)(C)C1CCc2c(sc(NC(=O)C3CCCO3)c2C#N)C1,333.16312,[M+H]+,20.0,test,CC(C)(C)C1CCc2c(sc(NC(=O)C3CCCO3)c2C#N)C1 +531417,CC(C)(C)C1CCc2c(sc(NC(=O)C3CCCO3)c2C#N)C1,333.16312,[M+H]+,20.0,test,CC(C)(C)C1CCc2c(sc(NC(=O)C3CCCO3)c2C#N)C1 +531418,CC(C)(C)C1CCc2c(sc(NC(=O)C3CCCO3)c2C#N)C1,333.16312,[M+H]+,60.0,test,CC(C)(C)C1CCc2c(sc(NC(=O)C3CCCO3)c2C#N)C1 +531419,CC(C)(C)C1CCc2c(sc(NC(=O)C3CCCO3)c2C#N)C1,333.16312,[M+H]+,30.0,test,CC(C)(C)C1CCc2c(sc(NC(=O)C3CCCO3)c2C#N)C1 +531420,CC(C)(C)C1CCc2c(sc(NC(=O)C3CCCO3)c2C#N)C1,333.16312,[M+H]+,20.0,test,CC(C)(C)C1CCc2c(sc(NC(=O)C3CCCO3)c2C#N)C1 +531421,CC(C)OCCCn1c(SCC2CC2)nc2ccccc2c1=O,333.16312,[M+H]+,20.0,test,CC(C)OCCCn1c(SCC2CC2)nc2ccccc2c1=O +531422,CC(C)OCCCn1c(SCC2CC2)nc2ccccc2c1=O,333.16312,[M+H]+,20.0,test,CC(C)OCCCn1c(SCC2CC2)nc2ccccc2c1=O +531423,CC(C)OCCCn1c(SCC2CC2)nc2ccccc2c1=O,333.16312,[M+H]+,60.0,test,CC(C)OCCCn1c(SCC2CC2)nc2ccccc2c1=O +531424,CC(C)OCCCn1c(SCC2CC2)nc2ccccc2c1=O,333.16312,[M+H]+,30.0,test,CC(C)OCCCn1c(SCC2CC2)nc2ccccc2c1=O +531425,CC(C)OCCCn1c(SCC2CC2)nc2ccccc2c1=O,333.16312,[M+H]+,20.0,test,CC(C)OCCCn1c(SCC2CC2)nc2ccccc2c1=O +531426,CC(C)OCCCn1c(SCC2CC2)nc2ccccc2c1=O,333.16312,[M+H]+,30.0,test,CC(C)OCCCn1c(SCC2CC2)nc2ccccc2c1=O +531427,CC(C)OCCCn1c(SCC2CC2)nc2ccccc2c1=O,333.16312,[M+H]+,20.0,test,CC(C)OCCCn1c(SCC2CC2)nc2ccccc2c1=O +531428,CC(C)OCCCn1c(SCC2CC2)nc2ccccc2c1=O,333.16312,[M+H]+,60.0,test,CC(C)OCCCn1c(SCC2CC2)nc2ccccc2c1=O +531429,CCCn1cc(SCC(=O)NCC2CCCO2)c2ccccc21,333.16312,[M+H]+,20.0,test,CCCn1cc(SCC(=O)NCC2CCCO2)c2ccccc21 +531430,CCCn1cc(SCC(=O)NCC2CCCO2)c2ccccc21,333.16312,[M+H]+,20.0,test,CCCn1cc(SCC(=O)NCC2CCCO2)c2ccccc21 +531431,CCCn1cc(SCC(=O)NCC2CCCO2)c2ccccc21,333.16312,[M+H]+,60.0,test,CCCn1cc(SCC(=O)NCC2CCCO2)c2ccccc21 +531432,CCCn1cc(SCC(=O)NCC2CCCO2)c2ccccc21,333.16312,[M+H]+,30.0,test,CCCn1cc(SCC(=O)NCC2CCCO2)c2ccccc21 +531433,CCCn1cc(SCC(=O)NCC2CCCO2)c2ccccc21,333.16312,[M+H]+,20.0,test,CCCn1cc(SCC(=O)NCC2CCCO2)c2ccccc21 +531434,CCCn1cc(SCC(=O)NCC2CCCO2)c2ccccc21,333.16312,[M+H]+,30.0,test,CCCn1cc(SCC(=O)NCC2CCCO2)c2ccccc21 +531435,CCCn1cc(SCC(=O)NCC2CCCO2)c2ccccc21,333.16312,[M+H]+,60.0,test,CCCn1cc(SCC(=O)NCC2CCCO2)c2ccccc21 +531436,CCCn1cc(SCC(=O)NCC2CCCO2)c2ccccc21,333.16312,[M+H]+,20.0,test,CCCn1cc(SCC(=O)NCC2CCCO2)c2ccccc21 +531437,Cc1ccc(NC(=O)NCCC(CCO)c2cccs2)cc1C,333.16312,[M+H]+,30.0,test,Cc1ccc(NC(=O)NCCC(CCO)c2cccs2)cc1C +531438,Cc1ccc(NC(=O)NCCC(CCO)c2cccs2)cc1C,333.16312,[M+H]+,30.0,test,Cc1ccc(NC(=O)NCCC(CCO)c2cccs2)cc1C +531439,Cc1ccc(NC(=O)NCCC(CCO)c2cccs2)cc1C,333.16312,[M+H]+,20.0,test,Cc1ccc(NC(=O)NCCC(CCO)c2cccs2)cc1C +531440,Cc1ccc(NC(=O)NCCC(CCO)c2cccs2)cc1C,333.16312,[M+H]+,60.0,test,Cc1ccc(NC(=O)NCCC(CCO)c2cccs2)cc1C +531441,Cc1ccc(NC(=O)NCCC(CCO)c2cccs2)cc1C,333.16312,[M+H]+,30.0,test,Cc1ccc(NC(=O)NCCC(CCO)c2cccs2)cc1C +531442,Cc1ccc(NC(=O)NCCC(CCO)c2cccs2)cc1C,333.16312,[M+H]+,20.0,test,Cc1ccc(NC(=O)NCCC(CCO)c2cccs2)cc1C +531443,Cc1ccc(NC(=O)NCCC(CCO)c2cccs2)cc1C,333.16312,[M+H]+,30.0,test,Cc1ccc(NC(=O)NCCC(CCO)c2cccs2)cc1C +531444,Cc1ccc(NC(=O)NCCC(CCO)c2cccs2)cc1C,333.16312,[M+H]+,60.0,test,Cc1ccc(NC(=O)NCCC(CCO)c2cccs2)cc1C +531445,CC(O)(CNC(=O)NCCCc1ccccc1)Cc1ccsc1,315.15256,[M+H-H2O]+,20.0,test,CC(O)(CNC(=O)NCCCc1ccccc1)Cc1ccsc1 +531446,CC(O)(CNC(=O)NCCCc1ccccc1)Cc1ccsc1,315.15256,[M+H-H2O]+,20.0,test,CC(O)(CNC(=O)NCCCc1ccccc1)Cc1ccsc1 +531447,CC(O)(CNC(=O)NCCCc1ccccc1)Cc1ccsc1,315.15256,[M+H-H2O]+,60.0,test,CC(O)(CNC(=O)NCCCc1ccccc1)Cc1ccsc1 +531448,CC(O)(CNC(=O)NCCCc1ccccc1)Cc1ccsc1,315.15256,[M+H-H2O]+,30.0,test,CC(O)(CNC(=O)NCCCc1ccccc1)Cc1ccsc1 +531449,CC(O)(CNC(=O)NCCCc1ccccc1)Cc1ccsc1,315.15256,[M+H-H2O]+,20.0,test,CC(O)(CNC(=O)NCCCc1ccccc1)Cc1ccsc1 +531450,CC(O)(CNC(=O)NCCCc1ccccc1)Cc1ccsc1,333.16312,[M+H]+,20.0,test,CC(O)(CNC(=O)NCCCc1ccccc1)Cc1ccsc1 +531451,CC(O)(CNC(=O)NCCCc1ccccc1)Cc1ccsc1,333.16312,[M+H]+,20.0,test,CC(O)(CNC(=O)NCCCc1ccccc1)Cc1ccsc1 +531452,CC(O)(CNC(=O)NCCCc1ccccc1)Cc1ccsc1,333.16312,[M+H]+,60.0,test,CC(O)(CNC(=O)NCCCc1ccccc1)Cc1ccsc1 +531453,CC(O)(CNC(=O)NCCCc1ccccc1)Cc1ccsc1,333.16312,[M+H]+,15.0,test,CC(O)(CNC(=O)NCCCc1ccccc1)Cc1ccsc1 +531454,CC(O)(CNC(=O)NCCCc1ccccc1)Cc1ccsc1,333.16312,[M+H]+,20.0,test,CC(O)(CNC(=O)NCCCc1ccccc1)Cc1ccsc1 +531455,CC(O)(CNC(=O)NCCCc1ccccc1)Cc1ccsc1,333.16312,[M+H]+,15.0,test,CC(O)(CNC(=O)NCCCc1ccccc1)Cc1ccsc1 +531456,CC(O)(CNC(=O)NCCCc1ccccc1)Cc1ccsc1,333.16312,[M+H]+,60.0,test,CC(O)(CNC(=O)NCCCc1ccccc1)Cc1ccsc1 +531457,CC(O)(CNC(=O)NCCCc1ccccc1)Cc1ccsc1,333.16312,[M+H]+,20.0,test,CC(O)(CNC(=O)NCCCc1ccccc1)Cc1ccsc1 +531458,CC(C)(C)NC(=O)COc1ccc(CNCc2cccs2)cc1,333.16312,[M+H]+,20.0,test,CC(C)(C)NC(=O)COc1ccc(CNCc2cccs2)cc1 +531459,CC(C)(C)NC(=O)COc1ccc(CNCc2cccs2)cc1,333.16312,[M+H]+,20.0,test,CC(C)(C)NC(=O)COc1ccc(CNCc2cccs2)cc1 +531460,CC(C)(C)NC(=O)COc1ccc(CNCc2cccs2)cc1,333.16312,[M+H]+,60.0,test,CC(C)(C)NC(=O)COc1ccc(CNCc2cccs2)cc1 +531461,CC(C)(C)NC(=O)COc1ccc(CNCc2cccs2)cc1,333.16312,[M+H]+,15.0,test,CC(C)(C)NC(=O)COc1ccc(CNCc2cccs2)cc1 +531462,CC(C)(C)NC(=O)COc1ccc(CNCc2cccs2)cc1,333.16312,[M+H]+,20.0,test,CC(C)(C)NC(=O)COc1ccc(CNCc2cccs2)cc1 +531463,CN(C)c1ccc(SCOCSc2ccc(N(C)C)cc2)cc1,349.14028,[M+H]+,20.0,test,CN(C)c1ccc(SCOCSc2ccc(N(C)C)cc2)cc1 +531464,CN(C)c1ccc(SCOCSc2ccc(N(C)C)cc2)cc1,349.14028,[M+H]+,20.0,test,CN(C)c1ccc(SCOCSc2ccc(N(C)C)cc2)cc1 +531465,CN(C)c1ccc(SCOCSc2ccc(N(C)C)cc2)cc1,349.14028,[M+H]+,60.0,test,CN(C)c1ccc(SCOCSc2ccc(N(C)C)cc2)cc1 +531466,CN(C)c1ccc(SCOCSc2ccc(N(C)C)cc2)cc1,349.14028,[M+H]+,15.0,test,CN(C)c1ccc(SCOCSc2ccc(N(C)C)cc2)cc1 +531467,CN(C)c1ccc(SCOCSc2ccc(N(C)C)cc2)cc1,349.14028,[M+H]+,20.0,test,CN(C)c1ccc(SCOCSc2ccc(N(C)C)cc2)cc1 +531468,Cc1cc(C)nc(SCC[S+]([O-])c2ccc(C(C)(C)C)cc2)n1,349.14028,[M+H]+,20.0,test,Cc1cc(C)nc(SCC[S+]([O-])c2ccc(C(C)(C)C)cc2)n1 +531469,Cc1cc(C)nc(SCC[S+]([O-])c2ccc(C(C)(C)C)cc2)n1,349.14028,[M+H]+,20.0,test,Cc1cc(C)nc(SCC[S+]([O-])c2ccc(C(C)(C)C)cc2)n1 +531470,Cc1cc(C)nc(SCC[S+]([O-])c2ccc(C(C)(C)C)cc2)n1,349.14028,[M+H]+,30.0,test,Cc1cc(C)nc(SCC[S+]([O-])c2ccc(C(C)(C)C)cc2)n1 +531471,Cc1cc(C)nc(SCC[S+]([O-])c2ccc(C(C)(C)C)cc2)n1,349.14028,[M+H]+,60.0,test,Cc1cc(C)nc(SCC[S+]([O-])c2ccc(C(C)(C)C)cc2)n1 +531472,Cc1cc(C)nc(SCC[S+]([O-])c2ccc(C(C)(C)C)cc2)n1,349.14028,[M+H]+,15.0,test,Cc1cc(C)nc(SCC[S+]([O-])c2ccc(C(C)(C)C)cc2)n1 +531473,Cc1cc(C)nc(SCC[S+]([O-])c2ccc(C(C)(C)C)cc2)n1,349.14028,[M+H]+,20.0,test,Cc1cc(C)nc(SCC[S+]([O-])c2ccc(C(C)(C)C)cc2)n1 +531474,Cc1cc(C)nc(SCC[S+]([O-])c2ccc(C(C)(C)C)cc2)n1,349.14028,[M+H]+,20.0,test,Cc1cc(C)nc(SCC[S+]([O-])c2ccc(C(C)(C)C)cc2)n1 +531475,Cc1cc(C)nc(SCC[S+]([O-])c2ccc(C(C)(C)C)cc2)n1,349.14028,[M+H]+,60.0,test,Cc1cc(C)nc(SCC[S+]([O-])c2ccc(C(C)(C)C)cc2)n1 +531476,CN(C)c1ccc(SCOCSc2ccc(N(C)C)cc2)cc1,349.14028,[M+H]+,20.0,test,CN(C)c1ccc(SCOCSc2ccc(N(C)C)cc2)cc1 +531477,CN(C)c1ccc(SCOCSc2ccc(N(C)C)cc2)cc1,349.14028,[M+H]+,20.0,test,CN(C)c1ccc(SCOCSc2ccc(N(C)C)cc2)cc1 +531478,CN(C)c1ccc(SCOCSc2ccc(N(C)C)cc2)cc1,349.14028,[M+H]+,60.0,test,CN(C)c1ccc(SCOCSc2ccc(N(C)C)cc2)cc1 +531479,CN(C)c1ccc(SCOCSc2ccc(N(C)C)cc2)cc1,349.14028,[M+H]+,15.0,test,CN(C)c1ccc(SCOCSc2ccc(N(C)C)cc2)cc1 +531480,CN(C)c1ccc(SCOCSc2ccc(N(C)C)cc2)cc1,349.14028,[M+H]+,20.0,test,CN(C)c1ccc(SCOCSc2ccc(N(C)C)cc2)cc1 +531481,COc1c2c(ccc1)ccn2CCC(=O)N[C@H](CCCNC(N)=O)C(=O)O,375.16739,[M-H]-,20.0,test,COc1cccc2ccn(CCC(=O)N[C@H](CCCNC(N)=O)C(=O)O)c12 +531482,COc1c2c(ccc1)ccn2CCC(=O)N[C@H](CCCNC(N)=O)C(=O)O,375.16739,[M-H]-,20.0,test,COc1cccc2ccn(CCC(=O)N[C@H](CCCNC(N)=O)C(=O)O)c12 +531483,COc1c2c(ccc1)ccn2CCC(=O)N[C@H](CCCNC(N)=O)C(=O)O,375.16739,[M-H]-,60.0,test,COc1cccc2ccn(CCC(=O)N[C@H](CCCNC(N)=O)C(=O)O)c12 +531484,COc1c2c(ccc1)ccn2CCC(=O)N[C@H](CCCNC(N)=O)C(=O)O,375.16739,[M-H]-,30.0,test,COc1cccc2ccn(CCC(=O)N[C@H](CCCNC(N)=O)C(=O)O)c12 +531485,COc1c2c(ccc1)ccn2CCC(=O)N[C@H](CCCNC(N)=O)C(=O)O,375.16739,[M-H]-,20.0,test,COc1cccc2ccn(CCC(=O)N[C@H](CCCNC(N)=O)C(=O)O)c12 +531486,COc1c2c(ccc1)ccn2CCC(=O)N[C@H](CCCNC(N)=O)C(=O)O,375.16739,[M-H]-,60.0,test,COc1cccc2ccn(CCC(=O)N[C@H](CCCNC(N)=O)C(=O)O)c12 +531487,COc1c2c(ccc1)ccn2CCC(=O)N[C@H](CCCNC(N)=O)C(=O)O,375.16739,[M-H]-,30.0,test,COc1cccc2ccn(CCC(=O)N[C@H](CCCNC(N)=O)C(=O)O)c12 +531488,COc1c2c(ccc1)ccn2CCC(=O)N[C@H](CCCNC(N)=O)C(=O)O,375.16739,[M-H]-,20.0,test,COc1cccc2ccn(CCC(=O)N[C@H](CCCNC(N)=O)C(=O)O)c12 +531489,COc1c2c(ccc1)ccn2CCC(=O)N[C@H](CCCNC(N)=O)C(=O)O,377.18195,[M+H]+,20.0,test,COc1cccc2ccn(CCC(=O)N[C@H](CCCNC(N)=O)C(=O)O)c12 +531490,COc1c2c(ccc1)ccn2CCC(=O)N[C@H](CCCNC(N)=O)C(=O)O,377.18195,[M+H]+,20.0,test,COc1cccc2ccn(CCC(=O)N[C@H](CCCNC(N)=O)C(=O)O)c12 +531491,COc1c2c(ccc1)ccn2CCC(=O)N[C@H](CCCNC(N)=O)C(=O)O,377.18195,[M+H]+,60.0,test,COc1cccc2ccn(CCC(=O)N[C@H](CCCNC(N)=O)C(=O)O)c12 +531492,COc1c2c(ccc1)ccn2CCC(=O)N[C@H](CCCNC(N)=O)C(=O)O,377.18195,[M+H]+,15.0,test,COc1cccc2ccn(CCC(=O)N[C@H](CCCNC(N)=O)C(=O)O)c12 +531493,COc1c2c(ccc1)ccn2CCC(=O)N[C@H](CCCNC(N)=O)C(=O)O,377.18195,[M+H]+,20.0,test,COc1cccc2ccn(CCC(=O)N[C@H](CCCNC(N)=O)C(=O)O)c12 +531494,Cn1c(=O)c2c(ncn2CC(O)CN2CCN(c3ncccn3)CC2)n(C)c1=O,445.19534,[M+FA]-,20.0,test,Cn1c(=O)c2c(ncn2CC(O)CN2CCN(c3ncccn3)CC2)n(C)c1=O +531495,Cn1c(=O)c2c(ncn2CC(O)CN2CCN(c3ncccn3)CC2)n(C)c1=O,445.19534,[M+FA]-,60.0,test,Cn1c(=O)c2c(ncn2CC(O)CN2CCN(c3ncccn3)CC2)n(C)c1=O +531496,Cn1c(=O)c2c(ncn2CC(O)CN2CCN(c3ncccn3)CC2)n(C)c1=O,445.19534,[M+FA]-,15.0,test,Cn1c(=O)c2c(ncn2CC(O)CN2CCN(c3ncccn3)CC2)n(C)c1=O +531497,Cn1c(=O)c2c(ncn2CC(O)CN2CCN(c3ncccn3)CC2)n(C)c1=O,445.19534,[M+FA]-,20.0,test,Cn1c(=O)c2c(ncn2CC(O)CN2CCN(c3ncccn3)CC2)n(C)c1=O +531498,Cn1c(=O)c2c(ncn2CC(O)CN2CCN(c3ncccn3)CC2)n(C)c1=O,401.20441,[M+H]+,20.0,test,Cn1c(=O)c2c(ncn2CC(O)CN2CCN(c3ncccn3)CC2)n(C)c1=O +531499,Cn1c(=O)c2c(ncn2CC(O)CN2CCN(c3ncccn3)CC2)n(C)c1=O,401.20441,[M+H]+,20.0,test,Cn1c(=O)c2c(ncn2CC(O)CN2CCN(c3ncccn3)CC2)n(C)c1=O +531500,Cn1c(=O)c2c(ncn2CC(O)CN2CCN(c3ncccn3)CC2)n(C)c1=O,401.20441,[M+H]+,45.0,test,Cn1c(=O)c2c(ncn2CC(O)CN2CCN(c3ncccn3)CC2)n(C)c1=O +531501,Cn1c(=O)c2c(ncn2CC(O)CN2CCN(c3ncccn3)CC2)n(C)c1=O,401.20441,[M+H]+,60.0,test,Cn1c(=O)c2c(ncn2CC(O)CN2CCN(c3ncccn3)CC2)n(C)c1=O +531502,Cn1c(=O)c2c(ncn2CC(O)CN2CCN(c3ncccn3)CC2)n(C)c1=O,401.20441,[M+H]+,20.0,test,Cn1c(=O)c2c(ncn2CC(O)CN2CCN(c3ncccn3)CC2)n(C)c1=O +531503,Cn1c(=O)c2c(ncn2CC(O)CN2CCN(c3ncccn3)CC2)n(C)c1=O,401.20441,[M+H]+,45.0,test,Cn1c(=O)c2c(ncn2CC(O)CN2CCN(c3ncccn3)CC2)n(C)c1=O +531504,Cn1c(=O)c2c(ncn2CC(O)CN2CCN(c3ncccn3)CC2)n(C)c1=O,401.20441,[M+H]+,60.0,test,Cn1c(=O)c2c(ncn2CC(O)CN2CCN(c3ncccn3)CC2)n(C)c1=O +531505,Cn1c(=O)c2c(ncn2CC(O)CN2CCN(c3ncccn3)CC2)n(C)c1=O,401.20441,[M+H]+,20.0,test,Cn1c(=O)c2c(ncn2CC(O)CN2CCN(c3ncccn3)CC2)n(C)c1=O +531506,CC1(C)CC(NC(=O)NCC2(c3ccc(F)cc3)CC2)CCO1,355.15941,[M+Cl]-,20.0,test,CC1(C)CC(NC(=O)NCC2(c3ccc(F)cc3)CC2)CCO1 +531507,CC1(C)CC(NC(=O)NCC2(c3ccc(F)cc3)CC2)CCO1,355.15941,[M+Cl]-,15.0,test,CC1(C)CC(NC(=O)NCC2(c3ccc(F)cc3)CC2)CCO1 +531508,CC1(C)CC(NC(=O)NCC2(c3ccc(F)cc3)CC2)CCO1,355.15941,[M+Cl]-,20.0,test,CC1(C)CC(NC(=O)NCC2(c3ccc(F)cc3)CC2)CCO1 +531509,CC1(C)CC(NC(=O)NCC2(c3ccc(F)cc3)CC2)CCO1,365.18821,[M+FA]-,20.0,test,CC1(C)CC(NC(=O)NCC2(c3ccc(F)cc3)CC2)CCO1 +531510,CC1(C)CC(NC(=O)NCC2(c3ccc(F)cc3)CC2)CCO1,365.18821,[M+FA]-,20.0,test,CC1(C)CC(NC(=O)NCC2(c3ccc(F)cc3)CC2)CCO1 +531511,CC1(C)CC(NC(=O)NCC2(c3ccc(F)cc3)CC2)CCO1,365.18821,[M+FA]-,60.0,test,CC1(C)CC(NC(=O)NCC2(c3ccc(F)cc3)CC2)CCO1 +531512,CC1(C)CC(NC(=O)NCC2(c3ccc(F)cc3)CC2)CCO1,365.18821,[M+FA]-,15.0,test,CC1(C)CC(NC(=O)NCC2(c3ccc(F)cc3)CC2)CCO1 +531513,CC1(C)CC(NC(=O)NCC2(c3ccc(F)cc3)CC2)CCO1,365.18821,[M+FA]-,20.0,test,CC1(C)CC(NC(=O)NCC2(c3ccc(F)cc3)CC2)CCO1 +531514,CC1(C)CC(NC(=O)NCC2(c3ccc(F)cc3)CC2)CCO1,365.18821,[M+FA]-,60.0,test,CC1(C)CC(NC(=O)NCC2(c3ccc(F)cc3)CC2)CCO1 +531515,CC1(C)CC(NC(=O)NCC2(c3ccc(F)cc3)CC2)CCO1,365.18821,[M+FA]-,15.0,test,CC1(C)CC(NC(=O)NCC2(c3ccc(F)cc3)CC2)CCO1 +531516,CC1(C)CC(NC(=O)NCC2(c3ccc(F)cc3)CC2)CCO1,365.18821,[M+FA]-,20.0,test,CC1(C)CC(NC(=O)NCC2(c3ccc(F)cc3)CC2)CCO1 +531517,CC1(C)CC(NC(=O)NCC2(c3ccc(F)cc3)CC2)CCO1,321.19728,[M+H]+,20.0,test,CC1(C)CC(NC(=O)NCC2(c3ccc(F)cc3)CC2)CCO1 +531518,CC1(C)CC(NC(=O)NCC2(c3ccc(F)cc3)CC2)CCO1,321.19728,[M+H]+,20.0,test,CC1(C)CC(NC(=O)NCC2(c3ccc(F)cc3)CC2)CCO1 +531519,CC1(C)CC(NC(=O)NCC2(c3ccc(F)cc3)CC2)CCO1,321.19728,[M+H]+,60.0,test,CC1(C)CC(NC(=O)NCC2(c3ccc(F)cc3)CC2)CCO1 +531520,CC1(C)CC(NC(=O)NCC2(c3ccc(F)cc3)CC2)CCO1,321.19728,[M+H]+,15.0,test,CC1(C)CC(NC(=O)NCC2(c3ccc(F)cc3)CC2)CCO1 +531521,CC1(C)CC(NC(=O)NCC2(c3ccc(F)cc3)CC2)CCO1,321.19728,[M+H]+,20.0,test,CC1(C)CC(NC(=O)NCC2(c3ccc(F)cc3)CC2)CCO1 +531522,CC1(C)CC(NC(=O)NCC2(c3ccc(F)cc3)CC2)CCO1,321.19728,[M+H]+,60.0,test,CC1(C)CC(NC(=O)NCC2(c3ccc(F)cc3)CC2)CCO1 +531523,CC1(C)CC(NC(=O)NCC2(c3ccc(F)cc3)CC2)CCO1,321.19728,[M+H]+,15.0,test,CC1(C)CC(NC(=O)NCC2(c3ccc(F)cc3)CC2)CCO1 +531524,CC1(C)CC(NC(=O)NCC2(c3ccc(F)cc3)CC2)CCO1,321.19728,[M+H]+,20.0,test,CC1(C)CC(NC(=O)NCC2(c3ccc(F)cc3)CC2)CCO1 +531525,COc1c(CCNC(=O)C2CC23CCC(N)CC3)cc(F)cc1,321.19728,[M+H]+,20.0,test,COc1ccc(F)cc1CCNC(=O)C1CC12CCC(N)CC2 +531526,COc1c(CCNC(=O)C2CC23CCC(N)CC3)cc(F)cc1,321.19728,[M+H]+,20.0,test,COc1ccc(F)cc1CCNC(=O)C1CC12CCC(N)CC2 +531527,COc1c(CCNC(=O)C2CC23CCC(N)CC3)cc(F)cc1,321.19728,[M+H]+,60.0,test,COc1ccc(F)cc1CCNC(=O)C1CC12CCC(N)CC2 +531528,COc1c(CCNC(=O)C2CC23CCC(N)CC3)cc(F)cc1,321.19728,[M+H]+,30.0,test,COc1ccc(F)cc1CCNC(=O)C1CC12CCC(N)CC2 +531529,COc1c(CCNC(=O)C2CC23CCC(N)CC3)cc(F)cc1,321.19728,[M+H]+,20.0,test,COc1ccc(F)cc1CCNC(=O)C1CC12CCC(N)CC2 +531530,COc1c(CCNC(=O)C2CC23CCC(N)CC3)cc(F)cc1,321.19728,[M+H]+,60.0,test,COc1ccc(F)cc1CCNC(=O)C1CC12CCC(N)CC2 +531531,COc1c(CCNC(=O)C2CC23CCC(N)CC3)cc(F)cc1,321.19728,[M+H]+,30.0,test,COc1ccc(F)cc1CCNC(=O)C1CC12CCC(N)CC2 +531532,COc1c(CCNC(=O)C2CC23CCC(N)CC3)cc(F)cc1,321.19728,[M+H]+,20.0,test,COc1ccc(F)cc1CCNC(=O)C1CC12CCC(N)CC2 +531533,CC(C)C(=O)NCC(Cc1cccc(F)c1)N1CCCCC1=O,321.19728,[M+H]+,20.0,test,CC(C)C(=O)NCC(Cc1cccc(F)c1)N1CCCCC1=O +531534,CC(C)C(=O)NCC(Cc1cccc(F)c1)N1CCCCC1=O,321.19728,[M+H]+,20.0,test,CC(C)C(=O)NCC(Cc1cccc(F)c1)N1CCCCC1=O +531535,CC(C)C(=O)NCC(Cc1cccc(F)c1)N1CCCCC1=O,321.19728,[M+H]+,60.0,test,CC(C)C(=O)NCC(Cc1cccc(F)c1)N1CCCCC1=O +531536,CC(C)C(=O)NCC(Cc1cccc(F)c1)N1CCCCC1=O,321.19728,[M+H]+,30.0,test,CC(C)C(=O)NCC(Cc1cccc(F)c1)N1CCCCC1=O +531537,CC(C)C(=O)NCC(Cc1cccc(F)c1)N1CCCCC1=O,321.19728,[M+H]+,20.0,test,CC(C)C(=O)NCC(Cc1cccc(F)c1)N1CCCCC1=O +531538,CC(C)C(=O)NCC(Cc1cccc(F)c1)N1CCCCC1=O,321.19728,[M+H]+,30.0,test,CC(C)C(=O)NCC(Cc1cccc(F)c1)N1CCCCC1=O +531539,CC(C)C(=O)NCC(Cc1cccc(F)c1)N1CCCCC1=O,321.19728,[M+H]+,20.0,test,CC(C)C(=O)NCC(Cc1cccc(F)c1)N1CCCCC1=O +531540,CC(C)C(=O)NCC(Cc1cccc(F)c1)N1CCCCC1=O,321.19728,[M+H]+,60.0,test,CC(C)C(=O)NCC(Cc1cccc(F)c1)N1CCCCC1=O +531541,CC(C)C(=O)NCC(Cc1cccc(F)c1)N1CCCCC1=O,343.17922,[M+Na]+,20.0,test,CC(C)C(=O)NCC(Cc1cccc(F)c1)N1CCCCC1=O +531542,CC(C)C(=O)NCC(Cc1cccc(F)c1)N1CCCCC1=O,343.17922,[M+Na]+,20.0,test,CC(C)C(=O)NCC(Cc1cccc(F)c1)N1CCCCC1=O +531543,CC(C)C(=O)NCC(Cc1cccc(F)c1)N1CCCCC1=O,343.17922,[M+Na]+,45.0,test,CC(C)C(=O)NCC(Cc1cccc(F)c1)N1CCCCC1=O +531544,CC(C)C(=O)NCC(Cc1cccc(F)c1)N1CCCCC1=O,343.17922,[M+Na]+,60.0,test,CC(C)C(=O)NCC(Cc1cccc(F)c1)N1CCCCC1=O +531545,CC(C)C(=O)NCC(Cc1cccc(F)c1)N1CCCCC1=O,343.17922,[M+Na]+,20.0,test,CC(C)C(=O)NCC(Cc1cccc(F)c1)N1CCCCC1=O +531546,COc1nc(N2CCN(C(C)=O)CC2)c(NC(=O)C2CCNC(=O)C2)cc1,374.18338,[M-H]-,20.0,test,COc1ccc(NC(=O)C2CCNC(=O)C2)c(N2CCN(C(C)=O)CC2)n1 +531547,COc1nc(N2CCN(C(C)=O)CC2)c(NC(=O)C2CCNC(=O)C2)cc1,374.18338,[M-H]-,20.0,test,COc1ccc(NC(=O)C2CCNC(=O)C2)c(N2CCN(C(C)=O)CC2)n1 +531548,COc1nc(N2CCN(C(C)=O)CC2)c(NC(=O)C2CCNC(=O)C2)cc1,374.18338,[M-H]-,60.0,test,COc1ccc(NC(=O)C2CCNC(=O)C2)c(N2CCN(C(C)=O)CC2)n1 +531549,COc1nc(N2CCN(C(C)=O)CC2)c(NC(=O)C2CCNC(=O)C2)cc1,374.18338,[M-H]-,30.0,test,COc1ccc(NC(=O)C2CCNC(=O)C2)c(N2CCN(C(C)=O)CC2)n1 +531550,COc1nc(N2CCN(C(C)=O)CC2)c(NC(=O)C2CCNC(=O)C2)cc1,374.18338,[M-H]-,20.0,test,COc1ccc(NC(=O)C2CCNC(=O)C2)c(N2CCN(C(C)=O)CC2)n1 +531551,COc1nc(N2CCN(C(C)=O)CC2)c(NC(=O)C2CCNC(=O)C2)cc1,374.18338,[M-H]-,45.0,test,COc1ccc(NC(=O)C2CCNC(=O)C2)c(N2CCN(C(C)=O)CC2)n1 +531552,COc1nc(N2CCN(C(C)=O)CC2)c(NC(=O)C2CCNC(=O)C2)cc1,374.18338,[M-H]-,60.0,test,COc1ccc(NC(=O)C2CCNC(=O)C2)c(N2CCN(C(C)=O)CC2)n1 +531553,COc1nc(N2CCN(C(C)=O)CC2)c(NC(=O)C2CCNC(=O)C2)cc1,374.18338,[M-H]-,20.0,test,COc1ccc(NC(=O)C2CCNC(=O)C2)c(N2CCN(C(C)=O)CC2)n1 +531554,COc1nc(N2CCN(C(C)=O)CC2)c(NC(=O)C2CCNC(=O)C2)cc1,420.18886,[M+FA]-,20.0,test,COc1ccc(NC(=O)C2CCNC(=O)C2)c(N2CCN(C(C)=O)CC2)n1 +531555,COc1nc(N2CCN(C(C)=O)CC2)c(NC(=O)C2CCNC(=O)C2)cc1,420.18886,[M+FA]-,20.0,test,COc1ccc(NC(=O)C2CCNC(=O)C2)c(N2CCN(C(C)=O)CC2)n1 +531556,COc1nc(N2CCN(C(C)=O)CC2)c(NC(=O)C2CCNC(=O)C2)cc1,420.18886,[M+FA]-,60.0,test,COc1ccc(NC(=O)C2CCNC(=O)C2)c(N2CCN(C(C)=O)CC2)n1 +531557,COc1nc(N2CCN(C(C)=O)CC2)c(NC(=O)C2CCNC(=O)C2)cc1,420.18886,[M+FA]-,15.0,test,COc1ccc(NC(=O)C2CCNC(=O)C2)c(N2CCN(C(C)=O)CC2)n1 +531558,COc1nc(N2CCN(C(C)=O)CC2)c(NC(=O)C2CCNC(=O)C2)cc1,420.18886,[M+FA]-,20.0,test,COc1ccc(NC(=O)C2CCNC(=O)C2)c(N2CCN(C(C)=O)CC2)n1 +531559,COc1nc(N2CCN(C(C)=O)CC2)c(NC(=O)C2CCNC(=O)C2)cc1,376.19793,[M+H]+,20.0,test,COc1ccc(NC(=O)C2CCNC(=O)C2)c(N2CCN(C(C)=O)CC2)n1 +531560,COc1nc(N2CCN(C(C)=O)CC2)c(NC(=O)C2CCNC(=O)C2)cc1,376.19793,[M+H]+,20.0,test,COc1ccc(NC(=O)C2CCNC(=O)C2)c(N2CCN(C(C)=O)CC2)n1 +531561,COc1nc(N2CCN(C(C)=O)CC2)c(NC(=O)C2CCNC(=O)C2)cc1,376.19793,[M+H]+,60.0,test,COc1ccc(NC(=O)C2CCNC(=O)C2)c(N2CCN(C(C)=O)CC2)n1 +531562,COc1nc(N2CCN(C(C)=O)CC2)c(NC(=O)C2CCNC(=O)C2)cc1,376.19793,[M+H]+,20.0,test,COc1ccc(NC(=O)C2CCNC(=O)C2)c(N2CCN(C(C)=O)CC2)n1 +531563,COc1nc(N2CCN(C(C)=O)CC2)c(NC(=O)C2CCNC(=O)C2)cc1,376.19793,[M+H]+,45.0,test,COc1ccc(NC(=O)C2CCNC(=O)C2)c(N2CCN(C(C)=O)CC2)n1 +531564,COc1nc(N2CCN(C(C)=O)CC2)c(NC(=O)C2CCNC(=O)C2)cc1,376.19793,[M+H]+,60.0,test,COc1ccc(NC(=O)C2CCNC(=O)C2)c(N2CCN(C(C)=O)CC2)n1 +531565,COc1nc(N2CCN(C(C)=O)CC2)c(NC(=O)C2CCNC(=O)C2)cc1,376.19793,[M+H]+,20.0,test,COc1ccc(NC(=O)C2CCNC(=O)C2)c(N2CCN(C(C)=O)CC2)n1 +531566,COc1nc(N2CCN(C(C)=O)CC2)c(NC(=O)C2CCNC(=O)C2)cc1,376.19793,[M+H]+,45.0,test,COc1ccc(NC(=O)C2CCNC(=O)C2)c(N2CCN(C(C)=O)CC2)n1 +531567,COc1cc(C(=O)NCc2nnnn2C2CCCCC2)cc(OC)c1OC,374.18338,[M-H]-,20.0,test,COc1cc(C(=O)NCc2nnnn2C2CCCCC2)cc(OC)c1OC +531568,COc1cc(C(=O)NCc2nnnn2C2CCCCC2)cc(OC)c1OC,374.18338,[M-H]-,20.0,test,COc1cc(C(=O)NCc2nnnn2C2CCCCC2)cc(OC)c1OC +531569,COc1cc(C(=O)NCc2nnnn2C2CCCCC2)cc(OC)c1OC,374.18338,[M-H]-,45.0,test,COc1cc(C(=O)NCc2nnnn2C2CCCCC2)cc(OC)c1OC +531570,COc1cc(C(=O)NCc2nnnn2C2CCCCC2)cc(OC)c1OC,374.18338,[M-H]-,60.0,test,COc1cc(C(=O)NCc2nnnn2C2CCCCC2)cc(OC)c1OC +531571,COc1cc(C(=O)NCc2nnnn2C2CCCCC2)cc(OC)c1OC,374.18338,[M-H]-,20.0,test,COc1cc(C(=O)NCc2nnnn2C2CCCCC2)cc(OC)c1OC +531572,COc1cc(C(=O)NCc2nnnn2C2CCCCC2)cc(OC)c1OC,374.18338,[M-H]-,20.0,test,COc1cc(C(=O)NCc2nnnn2C2CCCCC2)cc(OC)c1OC +531573,COc1cc(C(=O)NCc2nnnn2C2CCCCC2)cc(OC)c1OC,374.18338,[M-H]-,45.0,test,COc1cc(C(=O)NCc2nnnn2C2CCCCC2)cc(OC)c1OC +531574,COc1cc(C(=O)NCc2nnnn2C2CCCCC2)cc(OC)c1OC,374.18338,[M-H]-,60.0,test,COc1cc(C(=O)NCc2nnnn2C2CCCCC2)cc(OC)c1OC +531575,COc1cc(C(=O)NCc2nnnn2C2CCCCC2)cc(OC)c1OC,410.16005,[M+Cl]-,20.0,test,COc1cc(C(=O)NCc2nnnn2C2CCCCC2)cc(OC)c1OC +531576,COc1cc(C(=O)NCc2nnnn2C2CCCCC2)cc(OC)c1OC,410.16005,[M+Cl]-,20.0,test,COc1cc(C(=O)NCc2nnnn2C2CCCCC2)cc(OC)c1OC +531577,COc1cc(C(=O)NCc2nnnn2C2CCCCC2)cc(OC)c1OC,410.16005,[M+Cl]-,60.0,test,COc1cc(C(=O)NCc2nnnn2C2CCCCC2)cc(OC)c1OC +531578,COc1cc(C(=O)NCc2nnnn2C2CCCCC2)cc(OC)c1OC,410.16005,[M+Cl]-,15.0,test,COc1cc(C(=O)NCc2nnnn2C2CCCCC2)cc(OC)c1OC +531579,COc1cc(C(=O)NCc2nnnn2C2CCCCC2)cc(OC)c1OC,410.16005,[M+Cl]-,20.0,test,COc1cc(C(=O)NCc2nnnn2C2CCCCC2)cc(OC)c1OC +531580,COc1cc(C(=O)NCc2nnnn2C2CCCCC2)cc(OC)c1OC,410.16005,[M+Cl]-,15.0,test,COc1cc(C(=O)NCc2nnnn2C2CCCCC2)cc(OC)c1OC +531581,COc1cc(C(=O)NCc2nnnn2C2CCCCC2)cc(OC)c1OC,410.16005,[M+Cl]-,20.0,test,COc1cc(C(=O)NCc2nnnn2C2CCCCC2)cc(OC)c1OC +531582,COc1cc(C(=O)NCc2nnnn2C2CCCCC2)cc(OC)c1OC,410.16005,[M+Cl]-,60.0,test,COc1cc(C(=O)NCc2nnnn2C2CCCCC2)cc(OC)c1OC +531583,COc1cc(C(=O)NCc2nnnn2C2CCCCC2)cc(OC)c1OC,420.18886,[M+FA]-,20.0,test,COc1cc(C(=O)NCc2nnnn2C2CCCCC2)cc(OC)c1OC +531584,COc1cc(C(=O)NCc2nnnn2C2CCCCC2)cc(OC)c1OC,420.18886,[M+FA]-,20.0,test,COc1cc(C(=O)NCc2nnnn2C2CCCCC2)cc(OC)c1OC +531585,COc1cc(C(=O)NCc2nnnn2C2CCCCC2)cc(OC)c1OC,420.18886,[M+FA]-,60.0,test,COc1cc(C(=O)NCc2nnnn2C2CCCCC2)cc(OC)c1OC +531586,COc1cc(C(=O)NCc2nnnn2C2CCCCC2)cc(OC)c1OC,420.18886,[M+FA]-,15.0,test,COc1cc(C(=O)NCc2nnnn2C2CCCCC2)cc(OC)c1OC +531587,COc1cc(C(=O)NCc2nnnn2C2CCCCC2)cc(OC)c1OC,420.18886,[M+FA]-,20.0,test,COc1cc(C(=O)NCc2nnnn2C2CCCCC2)cc(OC)c1OC +531588,COc1cc(C(=O)NCc2nnnn2C2CCCCC2)cc(OC)c1OC,420.18886,[M+FA]-,15.0,test,COc1cc(C(=O)NCc2nnnn2C2CCCCC2)cc(OC)c1OC +531589,COc1cc(C(=O)NCc2nnnn2C2CCCCC2)cc(OC)c1OC,420.18886,[M+FA]-,20.0,test,COc1cc(C(=O)NCc2nnnn2C2CCCCC2)cc(OC)c1OC +531590,COc1cc(C(=O)NCc2nnnn2C2CCCCC2)cc(OC)c1OC,420.18886,[M+FA]-,60.0,test,COc1cc(C(=O)NCc2nnnn2C2CCCCC2)cc(OC)c1OC +531591,COc1cc(C(=O)NCc2nnnn2C2CCCCC2)cc(OC)c1OC,376.19793,[M+H]+,20.0,test,COc1cc(C(=O)NCc2nnnn2C2CCCCC2)cc(OC)c1OC +531592,COc1cc(C(=O)NCc2nnnn2C2CCCCC2)cc(OC)c1OC,376.19793,[M+H]+,20.0,test,COc1cc(C(=O)NCc2nnnn2C2CCCCC2)cc(OC)c1OC +531593,COc1cc(C(=O)NCc2nnnn2C2CCCCC2)cc(OC)c1OC,376.19793,[M+H]+,60.0,test,COc1cc(C(=O)NCc2nnnn2C2CCCCC2)cc(OC)c1OC +531594,COc1cc(C(=O)NCc2nnnn2C2CCCCC2)cc(OC)c1OC,376.19793,[M+H]+,15.0,test,COc1cc(C(=O)NCc2nnnn2C2CCCCC2)cc(OC)c1OC +531595,COc1cc(C(=O)NCc2nnnn2C2CCCCC2)cc(OC)c1OC,376.19793,[M+H]+,20.0,test,COc1cc(C(=O)NCc2nnnn2C2CCCCC2)cc(OC)c1OC +531596,COc1cc(C(=O)NCc2nnnn2C2CCCCC2)cc(OC)c1OC,376.19793,[M+H]+,60.0,test,COc1cc(C(=O)NCc2nnnn2C2CCCCC2)cc(OC)c1OC +531597,COc1cc(C(=O)NCc2nnnn2C2CCCCC2)cc(OC)c1OC,376.19793,[M+H]+,15.0,test,COc1cc(C(=O)NCc2nnnn2C2CCCCC2)cc(OC)c1OC +531598,COc1cc(C(=O)NCc2nnnn2C2CCCCC2)cc(OC)c1OC,376.19793,[M+H]+,20.0,test,COc1cc(C(=O)NCc2nnnn2C2CCCCC2)cc(OC)c1OC +531599,CCOCCOc1cccc(NC(=O)C2CCCCC2C(=O)O)c1,334.166,[M-H]-,20.0,test,CCOCCOc1cccc(NC(=O)C2CCCCC2C(=O)O)c1 +531600,CCOCCOc1cccc(NC(=O)C2CCCCC2C(=O)O)c1,334.166,[M-H]-,20.0,test,CCOCCOc1cccc(NC(=O)C2CCCCC2C(=O)O)c1 +531601,CCOCCOc1cccc(NC(=O)C2CCCCC2C(=O)O)c1,334.166,[M-H]-,60.0,test,CCOCCOc1cccc(NC(=O)C2CCCCC2C(=O)O)c1 +531602,CCOCCOc1cccc(NC(=O)C2CCCCC2C(=O)O)c1,334.166,[M-H]-,30.0,test,CCOCCOc1cccc(NC(=O)C2CCCCC2C(=O)O)c1 +531603,CCOCCOc1cccc(NC(=O)C2CCCCC2C(=O)O)c1,334.166,[M-H]-,20.0,test,CCOCCOc1cccc(NC(=O)C2CCCCC2C(=O)O)c1 +531604,CCOCCOc1cccc(NC(=O)C2CCCCC2C(=O)O)c1,334.166,[M-H]-,30.0,test,CCOCCOc1cccc(NC(=O)C2CCCCC2C(=O)O)c1 +531605,CCOCCOc1cccc(NC(=O)C2CCCCC2C(=O)O)c1,334.166,[M-H]-,20.0,test,CCOCCOc1cccc(NC(=O)C2CCCCC2C(=O)O)c1 +531606,CCOCCOc1cccc(NC(=O)C2CCCCC2C(=O)O)c1,334.166,[M-H]-,60.0,test,CCOCCOc1cccc(NC(=O)C2CCCCC2C(=O)O)c1 +531607,CCOCCOc1cccc(NC(=O)C2CCCCC2C(=O)O)c1,318.16999,[M+H-H2O]+,20.0,test,CCOCCOc1cccc(NC(=O)C2CCCCC2C(=O)O)c1 +531608,CCOCCOc1cccc(NC(=O)C2CCCCC2C(=O)O)c1,318.16999,[M+H-H2O]+,60.0,test,CCOCCOc1cccc(NC(=O)C2CCCCC2C(=O)O)c1 +531609,CCOCCOc1cccc(NC(=O)C2CCCCC2C(=O)O)c1,318.16999,[M+H-H2O]+,30.0,test,CCOCCOc1cccc(NC(=O)C2CCCCC2C(=O)O)c1 +531610,CCOCCOc1cccc(NC(=O)C2CCCCC2C(=O)O)c1,318.16999,[M+H-H2O]+,20.0,test,CCOCCOc1cccc(NC(=O)C2CCCCC2C(=O)O)c1 +531611,CCOCCOc1cccc(NC(=O)C2CCCCC2C(=O)O)c1,336.18055,[M+H]+,20.0,test,CCOCCOc1cccc(NC(=O)C2CCCCC2C(=O)O)c1 +531612,CCOCCOc1cccc(NC(=O)C2CCCCC2C(=O)O)c1,336.18055,[M+H]+,20.0,test,CCOCCOc1cccc(NC(=O)C2CCCCC2C(=O)O)c1 +531613,CCOCCOc1cccc(NC(=O)C2CCCCC2C(=O)O)c1,336.18055,[M+H]+,60.0,test,CCOCCOc1cccc(NC(=O)C2CCCCC2C(=O)O)c1 +531614,CCOCCOc1cccc(NC(=O)C2CCCCC2C(=O)O)c1,336.18055,[M+H]+,15.0,test,CCOCCOc1cccc(NC(=O)C2CCCCC2C(=O)O)c1 +531615,CCOCCOc1cccc(NC(=O)C2CCCCC2C(=O)O)c1,336.18055,[M+H]+,20.0,test,CCOCCOc1cccc(NC(=O)C2CCCCC2C(=O)O)c1 +531616,CCOCCOc1cccc(NC(=O)C2CCCCC2C(=O)O)c1,336.18055,[M+H]+,20.0,test,CCOCCOc1cccc(NC(=O)C2CCCCC2C(=O)O)c1 +531617,CCOCCOc1cccc(NC(=O)C2CCCCC2C(=O)O)c1,336.18055,[M+H]+,15.0,test,CCOCCOc1cccc(NC(=O)C2CCCCC2C(=O)O)c1 +531618,CCOCCOc1cccc(NC(=O)C2CCCCC2C(=O)O)c1,336.18055,[M+H]+,60.0,test,CCOCCOc1cccc(NC(=O)C2CCCCC2C(=O)O)c1 +531619,CCOc1ccccc1CCC(=O)N1CC(OC)CC1C(=O)OC,336.18055,[M+H]+,20.0,test,CCOc1ccccc1CCC(=O)N1CC(OC)CC1C(=O)OC +531620,CCOc1ccccc1CCC(=O)N1CC(OC)CC1C(=O)OC,336.18055,[M+H]+,20.0,test,CCOc1ccccc1CCC(=O)N1CC(OC)CC1C(=O)OC +531621,CCOc1ccccc1CCC(=O)N1CC(OC)CC1C(=O)OC,336.18055,[M+H]+,60.0,test,CCOc1ccccc1CCC(=O)N1CC(OC)CC1C(=O)OC +531622,CCOc1ccccc1CCC(=O)N1CC(OC)CC1C(=O)OC,336.18055,[M+H]+,30.0,test,CCOc1ccccc1CCC(=O)N1CC(OC)CC1C(=O)OC +531623,CCOc1ccccc1CCC(=O)N1CC(OC)CC1C(=O)OC,336.18055,[M+H]+,20.0,test,CCOc1ccccc1CCC(=O)N1CC(OC)CC1C(=O)OC +531624,CCOc1ccccc1CCC(=O)N1CC(OC)CC1C(=O)OC,336.18055,[M+H]+,60.0,test,CCOc1ccccc1CCC(=O)N1CC(OC)CC1C(=O)OC +531625,CCOc1ccccc1CCC(=O)N1CC(OC)CC1C(=O)OC,336.18055,[M+H]+,30.0,test,CCOc1ccccc1CCC(=O)N1CC(OC)CC1C(=O)OC +531626,CCOc1ccccc1CCC(=O)N1CC(OC)CC1C(=O)OC,336.18055,[M+H]+,20.0,test,CCOc1ccccc1CCC(=O)N1CC(OC)CC1C(=O)OC +531627,C/C=C1/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@@H]23,336.18055,[M+H]+,20.0,test,C/C=C1/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@@H]23 +531628,C/C=C1/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@@H]23,336.18055,[M+H]+,20.0,test,C/C=C1/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@@H]23 +531629,C/C=C1/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@@H]23,336.18055,[M+H]+,60.0,test,C/C=C1/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@@H]23 +531630,C/C=C1/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@@H]23,336.18055,[M+H]+,20.0,test,C/C=C1/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@@H]23 +531631,C/C=C1/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@@H]23,336.18055,[M+H]+,60.0,test,C/C=C1/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@@H]23 +531632,C/C=C1/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@@H]23,336.18055,[M+H]+,20.0,test,C/C=C1/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@@H]23 +531633,CN(CC1CCN(C(=O)OC(C)(C)C)CC1)c1cc(C(F)(F)F)ccn1,374.20499,[M+H]+,20.0,test,CN(CC1CCN(C(=O)OC(C)(C)C)CC1)c1cc(C(F)(F)F)ccn1 +531634,CN(CC1CCN(C(=O)OC(C)(C)C)CC1)c1cc(C(F)(F)F)ccn1,374.20499,[M+H]+,20.0,test,CN(CC1CCN(C(=O)OC(C)(C)C)CC1)c1cc(C(F)(F)F)ccn1 +531635,CN(CC1CCN(C(=O)OC(C)(C)C)CC1)c1cc(C(F)(F)F)ccn1,374.20499,[M+H]+,60.0,test,CN(CC1CCN(C(=O)OC(C)(C)C)CC1)c1cc(C(F)(F)F)ccn1 +531636,CN(CC1CCN(C(=O)OC(C)(C)C)CC1)c1cc(C(F)(F)F)ccn1,374.20499,[M+H]+,15.0,test,CN(CC1CCN(C(=O)OC(C)(C)C)CC1)c1cc(C(F)(F)F)ccn1 +531637,CN(CC1CCN(C(=O)OC(C)(C)C)CC1)c1cc(C(F)(F)F)ccn1,374.20499,[M+H]+,20.0,test,CN(CC1CCN(C(=O)OC(C)(C)C)CC1)c1cc(C(F)(F)F)ccn1 +531638,CC(C)C(=O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@](C)(F)[C@@H]1OC(=O)C(C)C,398.17329,[M-H]-,20.0,test,CC(C)C(=O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@](C)(F)[C@@H]1OC(=O)C(C)C +531639,CC(C)C(=O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@](C)(F)[C@@H]1OC(=O)C(C)C,398.17329,[M-H]-,20.0,test,CC(C)C(=O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@](C)(F)[C@@H]1OC(=O)C(C)C +531640,CC(C)C(=O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@](C)(F)[C@@H]1OC(=O)C(C)C,398.17329,[M-H]-,60.0,test,CC(C)C(=O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@](C)(F)[C@@H]1OC(=O)C(C)C +531641,CC(C)C(=O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@](C)(F)[C@@H]1OC(=O)C(C)C,398.17329,[M-H]-,15.0,test,CC(C)C(=O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@](C)(F)[C@@H]1OC(=O)C(C)C +531642,CC(C)C(=O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@](C)(F)[C@@H]1OC(=O)C(C)C,398.17329,[M-H]-,20.0,test,CC(C)C(=O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@](C)(F)[C@@H]1OC(=O)C(C)C +531643,CC(C)C(=O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@](C)(F)[C@@H]1OC(=O)C(C)C,444.17877,[M+FA]-,20.0,test,CC(C)C(=O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@](C)(F)[C@@H]1OC(=O)C(C)C +531644,CC(C)C(=O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@](C)(F)[C@@H]1OC(=O)C(C)C,444.17877,[M+FA]-,20.0,test,CC(C)C(=O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@](C)(F)[C@@H]1OC(=O)C(C)C +531645,CC(C)C(=O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@](C)(F)[C@@H]1OC(=O)C(C)C,444.17877,[M+FA]-,60.0,test,CC(C)C(=O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@](C)(F)[C@@H]1OC(=O)C(C)C +531646,CC(C)C(=O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@](C)(F)[C@@H]1OC(=O)C(C)C,444.17877,[M+FA]-,15.0,test,CC(C)C(=O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@](C)(F)[C@@H]1OC(=O)C(C)C +531647,CC(C)C(=O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@](C)(F)[C@@H]1OC(=O)C(C)C,444.17877,[M+FA]-,20.0,test,CC(C)C(=O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@](C)(F)[C@@H]1OC(=O)C(C)C +531648,Cc1cc2c(N3CCN(CC(C)(C)O)CC3C)ncnc2cc1,315.21794,[M+H]+,20.0,test,Cc1ccc2ncnc(N3CCN(CC(C)(C)O)CC3C)c2c1 +531649,Cc1cc2c(N3CCN(CC(C)(C)O)CC3C)ncnc2cc1,315.21794,[M+H]+,20.0,test,Cc1ccc2ncnc(N3CCN(CC(C)(C)O)CC3C)c2c1 +531650,Cc1cc2c(N3CCN(CC(C)(C)O)CC3C)ncnc2cc1,315.21794,[M+H]+,60.0,test,Cc1ccc2ncnc(N3CCN(CC(C)(C)O)CC3C)c2c1 +531651,Cc1cc2c(N3CCN(CC(C)(C)O)CC3C)ncnc2cc1,315.21794,[M+H]+,20.0,test,Cc1ccc2ncnc(N3CCN(CC(C)(C)O)CC3C)c2c1 +531652,Cc1cc2c(N3CCN(CC(C)(C)O)CC3C)ncnc2cc1,315.21794,[M+H]+,45.0,test,Cc1ccc2ncnc(N3CCN(CC(C)(C)O)CC3C)c2c1 +531653,Cc1cc2c(N3CCN(CC(C)(C)O)CC3C)ncnc2cc1,315.21794,[M+H]+,60.0,test,Cc1ccc2ncnc(N3CCN(CC(C)(C)O)CC3C)c2c1 +531654,Cc1cc2c(N3CCN(CC(C)(C)O)CC3C)ncnc2cc1,315.21794,[M+H]+,20.0,test,Cc1ccc2ncnc(N3CCN(CC(C)(C)O)CC3C)c2c1 +531655,Cc1cc2c(N3CCN(CC(C)(C)O)CC3C)ncnc2cc1,315.21794,[M+H]+,45.0,test,Cc1ccc2ncnc(N3CCN(CC(C)(C)O)CC3C)c2c1 +531656,CN(C)c1nccc2c1CN(C(=O)[C@]13CCC[C@H]1NCC3)CC2,315.21794,[M+H]+,20.0,test,CN(C)c1nccc2c1CN(C(=O)[C@]13CCC[C@H]1NCC3)CC2 +531657,CN(C)c1nccc2c1CN(C(=O)[C@]13CCC[C@H]1NCC3)CC2,315.21794,[M+H]+,20.0,test,CN(C)c1nccc2c1CN(C(=O)[C@]13CCC[C@H]1NCC3)CC2 +531658,CN(C)c1nccc2c1CN(C(=O)[C@]13CCC[C@H]1NCC3)CC2,315.21794,[M+H]+,60.0,test,CN(C)c1nccc2c1CN(C(=O)[C@]13CCC[C@H]1NCC3)CC2 +531659,CN(C)c1nccc2c1CN(C(=O)[C@]13CCC[C@H]1NCC3)CC2,315.21794,[M+H]+,30.0,test,CN(C)c1nccc2c1CN(C(=O)[C@]13CCC[C@H]1NCC3)CC2 +531660,CN(C)c1nccc2c1CN(C(=O)[C@]13CCC[C@H]1NCC3)CC2,315.21794,[M+H]+,20.0,test,CN(C)c1nccc2c1CN(C(=O)[C@]13CCC[C@H]1NCC3)CC2 +531661,CN(C)c1nccc2c1CN(C(=O)[C@]13CCC[C@H]1NCC3)CC2,315.21794,[M+H]+,60.0,test,CN(C)c1nccc2c1CN(C(=O)[C@]13CCC[C@H]1NCC3)CC2 +531662,CN(C)c1nccc2c1CN(C(=O)[C@]13CCC[C@H]1NCC3)CC2,315.21794,[M+H]+,30.0,test,CN(C)c1nccc2c1CN(C(=O)[C@]13CCC[C@H]1NCC3)CC2 +531663,CN(C)c1nccc2c1CN(C(=O)[C@]13CCC[C@H]1NCC3)CC2,315.21794,[M+H]+,20.0,test,CN(C)c1nccc2c1CN(C(=O)[C@]13CCC[C@H]1NCC3)CC2 +531664,CCn1c(C2CCN(C(=O)CC(C)(C)C)C2)nc2c1nccc2,315.21794,[M+H]+,20.0,test,CCn1c(C2CCN(C(=O)CC(C)(C)C)C2)nc2cccnc21 +531665,CCn1c(C2CCN(C(=O)CC(C)(C)C)C2)nc2c1nccc2,315.21794,[M+H]+,20.0,test,CCn1c(C2CCN(C(=O)CC(C)(C)C)C2)nc2cccnc21 +531666,CCn1c(C2CCN(C(=O)CC(C)(C)C)C2)nc2c1nccc2,315.21794,[M+H]+,60.0,test,CCn1c(C2CCN(C(=O)CC(C)(C)C)C2)nc2cccnc21 +531667,CCn1c(C2CCN(C(=O)CC(C)(C)C)C2)nc2c1nccc2,315.21794,[M+H]+,20.0,test,CCn1c(C2CCN(C(=O)CC(C)(C)C)C2)nc2cccnc21 +531668,CCn1c(C2CCN(C(=O)CC(C)(C)C)C2)nc2c1nccc2,315.21794,[M+H]+,45.0,test,CCn1c(C2CCN(C(=O)CC(C)(C)C)C2)nc2cccnc21 +531669,CCn1c(C2CCN(C(=O)CC(C)(C)C)C2)nc2c1nccc2,315.21794,[M+H]+,60.0,test,CCn1c(C2CCN(C(=O)CC(C)(C)C)C2)nc2cccnc21 +531670,CCn1c(C2CCN(C(=O)CC(C)(C)C)C2)nc2c1nccc2,315.21794,[M+H]+,20.0,test,CCn1c(C2CCN(C(=O)CC(C)(C)C)C2)nc2cccnc21 +531671,CCn1c(C2CCN(C(=O)CC(C)(C)C)C2)nc2c1nccc2,315.21794,[M+H]+,45.0,test,CCn1c(C2CCN(C(=O)CC(C)(C)C)C2)nc2cccnc21 +531672,Cc1ccc(-c2noc(CCN3CCN(C(C)C)CC3)n2)cc1,315.21794,[M+H]+,20.0,test,Cc1ccc(-c2noc(CCN3CCN(C(C)C)CC3)n2)cc1 +531673,Cc1ccc(-c2noc(CCN3CCN(C(C)C)CC3)n2)cc1,315.21794,[M+H]+,20.0,test,Cc1ccc(-c2noc(CCN3CCN(C(C)C)CC3)n2)cc1 +531674,Cc1ccc(-c2noc(CCN3CCN(C(C)C)CC3)n2)cc1,315.21794,[M+H]+,60.0,test,Cc1ccc(-c2noc(CCN3CCN(C(C)C)CC3)n2)cc1 +531675,Cc1ccc(-c2noc(CCN3CCN(C(C)C)CC3)n2)cc1,315.21794,[M+H]+,30.0,test,Cc1ccc(-c2noc(CCN3CCN(C(C)C)CC3)n2)cc1 +531676,Cc1ccc(-c2noc(CCN3CCN(C(C)C)CC3)n2)cc1,315.21794,[M+H]+,20.0,test,Cc1ccc(-c2noc(CCN3CCN(C(C)C)CC3)n2)cc1 +531677,Cc1ccc(-c2noc(CCN3CCN(C(C)C)CC3)n2)cc1,315.21794,[M+H]+,20.0,test,Cc1ccc(-c2noc(CCN3CCN(C(C)C)CC3)n2)cc1 +531678,Cc1ccc(-c2noc(CCN3CCN(C(C)C)CC3)n2)cc1,315.21794,[M+H]+,60.0,test,Cc1ccc(-c2noc(CCN3CCN(C(C)C)CC3)n2)cc1 +531679,Cc1ccn2cc(C(=O)NCCN(C)C3CCCCC3)nc2c1,315.21794,[M+H]+,20.0,test,Cc1ccn2cc(C(=O)NCCN(C)C3CCCCC3)nc2c1 +531680,Cc1ccn2cc(C(=O)NCCN(C)C3CCCCC3)nc2c1,315.21794,[M+H]+,20.0,test,Cc1ccn2cc(C(=O)NCCN(C)C3CCCCC3)nc2c1 +531681,Cc1ccn2cc(C(=O)NCCN(C)C3CCCCC3)nc2c1,315.21794,[M+H]+,60.0,test,Cc1ccn2cc(C(=O)NCCN(C)C3CCCCC3)nc2c1 +531682,Cc1ccn2cc(C(=O)NCCN(C)C3CCCCC3)nc2c1,315.21794,[M+H]+,30.0,test,Cc1ccn2cc(C(=O)NCCN(C)C3CCCCC3)nc2c1 +531683,Cc1ccn2cc(C(=O)NCCN(C)C3CCCCC3)nc2c1,315.21794,[M+H]+,20.0,test,Cc1ccn2cc(C(=O)NCCN(C)C3CCCCC3)nc2c1 +531684,Cc1ccn2cc(C(=O)NCCN(C)C3CCCCC3)nc2c1,315.21794,[M+H]+,60.0,test,Cc1ccn2cc(C(=O)NCCN(C)C3CCCCC3)nc2c1 +531685,Cc1ccn2cc(C(=O)NCCN(C)C3CCCCC3)nc2c1,315.21794,[M+H]+,20.0,test,Cc1ccn2cc(C(=O)NCCN(C)C3CCCCC3)nc2c1 +531686,Cc1ccn2cc(C(=O)NCCN(C)C3CCCCC3)nc2c1,315.21794,[M+H]+,30.0,test,Cc1ccn2cc(C(=O)NCCN(C)C3CCCCC3)nc2c1 +531687,Cc1c(C(=O)N(C)Cc2cnc(C(C)C)nc2)sc(C(C)(C)C)n1,347.19001,[M+H]+,20.0,test,Cc1nc(C(C)(C)C)sc1C(=O)N(C)Cc1cnc(C(C)C)nc1 +531688,Cc1c(C(=O)N(C)Cc2cnc(C(C)C)nc2)sc(C(C)(C)C)n1,347.19001,[M+H]+,20.0,test,Cc1nc(C(C)(C)C)sc1C(=O)N(C)Cc1cnc(C(C)C)nc1 +531689,Cc1c(C(=O)N(C)Cc2cnc(C(C)C)nc2)sc(C(C)(C)C)n1,347.19001,[M+H]+,60.0,test,Cc1nc(C(C)(C)C)sc1C(=O)N(C)Cc1cnc(C(C)C)nc1 +531690,Cc1c(C(=O)N(C)Cc2cnc(C(C)C)nc2)sc(C(C)(C)C)n1,347.19001,[M+H]+,20.0,test,Cc1nc(C(C)(C)C)sc1C(=O)N(C)Cc1cnc(C(C)C)nc1 +531691,Cc1c(C(=O)N(C)Cc2cnc(C(C)C)nc2)sc(C(C)(C)C)n1,347.19001,[M+H]+,45.0,test,Cc1nc(C(C)(C)C)sc1C(=O)N(C)Cc1cnc(C(C)C)nc1 +531692,Cc1c(C(=O)N(C)Cc2cnc(C(C)C)nc2)sc(C(C)(C)C)n1,347.19001,[M+H]+,60.0,test,Cc1nc(C(C)(C)C)sc1C(=O)N(C)Cc1cnc(C(C)C)nc1 +531693,Cc1c(C(=O)N(C)Cc2cnc(C(C)C)nc2)sc(C(C)(C)C)n1,347.19001,[M+H]+,20.0,test,Cc1nc(C(C)(C)C)sc1C(=O)N(C)Cc1cnc(C(C)C)nc1 +531694,Cc1c(C(=O)N(C)Cc2cnc(C(C)C)nc2)sc(C(C)(C)C)n1,347.19001,[M+H]+,45.0,test,Cc1nc(C(C)(C)C)sc1C(=O)N(C)Cc1cnc(C(C)C)nc1 +531695,CCCCNc1nc(SCC(=O)NC(C)CC)nc2ccccc12,347.19001,[M+H]+,20.0,test,CCCCNc1nc(SCC(=O)NC(C)CC)nc2ccccc12 +531696,CCCCNc1nc(SCC(=O)NC(C)CC)nc2ccccc12,347.19001,[M+H]+,20.0,test,CCCCNc1nc(SCC(=O)NC(C)CC)nc2ccccc12 +531697,CCCCNc1nc(SCC(=O)NC(C)CC)nc2ccccc12,347.19001,[M+H]+,60.0,test,CCCCNc1nc(SCC(=O)NC(C)CC)nc2ccccc12 +531698,CCCCNc1nc(SCC(=O)NC(C)CC)nc2ccccc12,347.19001,[M+H]+,30.0,test,CCCCNc1nc(SCC(=O)NC(C)CC)nc2ccccc12 +531699,CCCCNc1nc(SCC(=O)NC(C)CC)nc2ccccc12,347.19001,[M+H]+,20.0,test,CCCCNc1nc(SCC(=O)NC(C)CC)nc2ccccc12 +531700,CCCCNc1nc(SCC(=O)NC(C)CC)nc2ccccc12,347.19001,[M+H]+,60.0,test,CCCCNc1nc(SCC(=O)NC(C)CC)nc2ccccc12 +531701,CCCCNc1nc(SCC(=O)NC(C)CC)nc2ccccc12,347.19001,[M+H]+,30.0,test,CCCCNc1nc(SCC(=O)NC(C)CC)nc2ccccc12 +531702,CCCCNc1nc(SCC(=O)NC(C)CC)nc2ccccc12,347.19001,[M+H]+,20.0,test,CCCCNc1nc(SCC(=O)NC(C)CC)nc2ccccc12 +531703,CC(C)(C)NC(=O)NCC1CCN(c2nc3ccccc3s2)CC1,381.15213,[M+Cl]-,20.0,test,CC(C)(C)NC(=O)NCC1CCN(c2nc3ccccc3s2)CC1 +531704,CC(C)(C)NC(=O)NCC1CCN(c2nc3ccccc3s2)CC1,381.15213,[M+Cl]-,15.0,test,CC(C)(C)NC(=O)NCC1CCN(c2nc3ccccc3s2)CC1 +531705,CC(C)(C)NC(=O)NCC1CCN(c2nc3ccccc3s2)CC1,391.18093,[M+FA]-,20.0,test,CC(C)(C)NC(=O)NCC1CCN(c2nc3ccccc3s2)CC1 +531706,CC(C)(C)NC(=O)NCC1CCN(c2nc3ccccc3s2)CC1,391.18093,[M+FA]-,20.0,test,CC(C)(C)NC(=O)NCC1CCN(c2nc3ccccc3s2)CC1 +531707,CC(C)(C)NC(=O)NCC1CCN(c2nc3ccccc3s2)CC1,391.18093,[M+FA]-,60.0,test,CC(C)(C)NC(=O)NCC1CCN(c2nc3ccccc3s2)CC1 +531708,CC(C)(C)NC(=O)NCC1CCN(c2nc3ccccc3s2)CC1,391.18093,[M+FA]-,15.0,test,CC(C)(C)NC(=O)NCC1CCN(c2nc3ccccc3s2)CC1 +531709,CC(C)(C)NC(=O)NCC1CCN(c2nc3ccccc3s2)CC1,391.18093,[M+FA]-,20.0,test,CC(C)(C)NC(=O)NCC1CCN(c2nc3ccccc3s2)CC1 +531710,CC(C)(C)NC(=O)NCC1CCN(c2nc3ccccc3s2)CC1,391.18093,[M+FA]-,20.0,test,CC(C)(C)NC(=O)NCC1CCN(c2nc3ccccc3s2)CC1 +531711,CC(C)(C)NC(=O)NCC1CCN(c2nc3ccccc3s2)CC1,391.18093,[M+FA]-,15.0,test,CC(C)(C)NC(=O)NCC1CCN(c2nc3ccccc3s2)CC1 +531712,CC(C)(C)NC(=O)NCC1CCN(c2nc3ccccc3s2)CC1,391.18093,[M+FA]-,60.0,test,CC(C)(C)NC(=O)NCC1CCN(c2nc3ccccc3s2)CC1 +531713,CC(C)(C)NC(=O)NCC1CCN(c2nc3ccccc3s2)CC1,347.19001,[M+H]+,20.0,test,CC(C)(C)NC(=O)NCC1CCN(c2nc3ccccc3s2)CC1 +531714,CC(C)(C)NC(=O)NCC1CCN(c2nc3ccccc3s2)CC1,347.19001,[M+H]+,20.0,test,CC(C)(C)NC(=O)NCC1CCN(c2nc3ccccc3s2)CC1 +531715,CC(C)(C)NC(=O)NCC1CCN(c2nc3ccccc3s2)CC1,347.19001,[M+H]+,60.0,test,CC(C)(C)NC(=O)NCC1CCN(c2nc3ccccc3s2)CC1 +531716,CC(C)(C)NC(=O)NCC1CCN(c2nc3ccccc3s2)CC1,347.19001,[M+H]+,30.0,test,CC(C)(C)NC(=O)NCC1CCN(c2nc3ccccc3s2)CC1 +531717,CC(C)(C)NC(=O)NCC1CCN(c2nc3ccccc3s2)CC1,347.19001,[M+H]+,20.0,test,CC(C)(C)NC(=O)NCC1CCN(c2nc3ccccc3s2)CC1 +531718,CC(C)(C)NC(=O)NCC1CCN(c2nc3ccccc3s2)CC1,347.19001,[M+H]+,60.0,test,CC(C)(C)NC(=O)NCC1CCN(c2nc3ccccc3s2)CC1 +531719,CC(C)(C)NC(=O)NCC1CCN(c2nc3ccccc3s2)CC1,347.19001,[M+H]+,30.0,test,CC(C)(C)NC(=O)NCC1CCN(c2nc3ccccc3s2)CC1 +531720,CC(C)(C)NC(=O)NCC1CCN(c2nc3ccccc3s2)CC1,347.19001,[M+H]+,20.0,test,CC(C)(C)NC(=O)NCC1CCN(c2nc3ccccc3s2)CC1 +531721,Cc1nc(C)c(C)c(OCC2CCN(Cc3csc(C)n3)CC2)n1,347.19001,[M+H]+,20.0,test,Cc1nc(C)c(C)c(OCC2CCN(Cc3csc(C)n3)CC2)n1 +531722,Cc1nc(C)c(C)c(OCC2CCN(Cc3csc(C)n3)CC2)n1,347.19001,[M+H]+,20.0,test,Cc1nc(C)c(C)c(OCC2CCN(Cc3csc(C)n3)CC2)n1 +531723,Cc1nc(C)c(C)c(OCC2CCN(Cc3csc(C)n3)CC2)n1,347.19001,[M+H]+,15.0,test,Cc1nc(C)c(C)c(OCC2CCN(Cc3csc(C)n3)CC2)n1 +531724,Cc1nc(C)c(C)c(OCC2CCN(Cc3csc(C)n3)CC2)n1,347.19001,[M+H]+,60.0,test,Cc1nc(C)c(C)c(OCC2CCN(Cc3csc(C)n3)CC2)n1 +531725,Cc1nc(C)c(C)c(OCC2CCN(Cc3csc(C)n3)CC2)n1,347.19001,[M+H]+,30.0,test,Cc1nc(C)c(C)c(OCC2CCN(Cc3csc(C)n3)CC2)n1 +531726,Cc1nc(C)c(C)c(OCC2CCN(Cc3csc(C)n3)CC2)n1,347.19001,[M+H]+,20.0,test,Cc1nc(C)c(C)c(OCC2CCN(Cc3csc(C)n3)CC2)n1 +531727,Cc1nc(C)c(C)c(OCC2CCN(Cc3csc(C)n3)CC2)n1,347.19001,[M+H]+,60.0,test,Cc1nc(C)c(C)c(OCC2CCN(Cc3csc(C)n3)CC2)n1 +531728,Cc1nc(C)c(C)c(OCC2CCN(Cc3csc(C)n3)CC2)n1,347.19001,[M+H]+,20.0,test,Cc1nc(C)c(C)c(OCC2CCN(Cc3csc(C)n3)CC2)n1 +531729,Cc1ccc(N2CC3CN(C(=O)CSC4CCCC4)CC3C2)nn1,347.19001,[M+H]+,20.0,test,Cc1ccc(N2CC3CN(C(=O)CSC4CCCC4)CC3C2)nn1 +531730,Cc1ccc(N2CC3CN(C(=O)CSC4CCCC4)CC3C2)nn1,347.19001,[M+H]+,20.0,test,Cc1ccc(N2CC3CN(C(=O)CSC4CCCC4)CC3C2)nn1 +531731,Cc1ccc(N2CC3CN(C(=O)CSC4CCCC4)CC3C2)nn1,347.19001,[M+H]+,45.0,test,Cc1ccc(N2CC3CN(C(=O)CSC4CCCC4)CC3C2)nn1 +531732,Cc1ccc(N2CC3CN(C(=O)CSC4CCCC4)CC3C2)nn1,347.19001,[M+H]+,60.0,test,Cc1ccc(N2CC3CN(C(=O)CSC4CCCC4)CC3C2)nn1 +531733,Cc1ccc(N2CC3CN(C(=O)CSC4CCCC4)CC3C2)nn1,347.19001,[M+H]+,20.0,test,Cc1ccc(N2CC3CN(C(=O)CSC4CCCC4)CC3C2)nn1 +531734,Cc1ccc(N2CC3CN(C(=O)CSC4CCCC4)CC3C2)nn1,347.19001,[M+H]+,45.0,test,Cc1ccc(N2CC3CN(C(=O)CSC4CCCC4)CC3C2)nn1 +531735,Cc1ccc(N2CC3CN(C(=O)CSC4CCCC4)CC3C2)nn1,347.19001,[M+H]+,60.0,test,Cc1ccc(N2CC3CN(C(=O)CSC4CCCC4)CC3C2)nn1 +531736,Cc1ccc(N2CC3CN(C(=O)CSC4CCCC4)CC3C2)nn1,347.19001,[M+H]+,20.0,test,Cc1ccc(N2CC3CN(C(=O)CSC4CCCC4)CC3C2)nn1 +531737,CCCCN(CC)C(=O)C1CCCN(c2nc3cccnc3s2)C1,347.19001,[M+H]+,45.0,test,CCCCN(CC)C(=O)C1CCCN(c2nc3cccnc3s2)C1 +531738,CCCCN(CC)C(=O)C1CCCN(c2nc3cccnc3s2)C1,347.19001,[M+H]+,45.0,test,CCCCN(CC)C(=O)C1CCCN(c2nc3cccnc3s2)C1 +531739,CCCCN(CC)C(=O)C1CCCN(c2nc3cccnc3s2)C1,347.19001,[M+H]+,45.0,test,CCCCN(CC)C(=O)C1CCCN(c2nc3cccnc3s2)C1 +531740,CCCCN(CC)C(=O)C1CCCN(c2nc3cccnc3s2)C1,347.19001,[M+H]+,20.0,test,CCCCN(CC)C(=O)C1CCCN(c2nc3cccnc3s2)C1 +531741,CCCCN(CC)C(=O)C1CCCN(c2nc3cccnc3s2)C1,347.19001,[M+H]+,60.0,test,CCCCN(CC)C(=O)C1CCCN(c2nc3cccnc3s2)C1 +531742,CCCCNc1nc(SCC(=O)NC(C)CC)nc2ccccc12,347.19001,[M+H]+,20.0,test,CCCCNc1nc(SCC(=O)NC(C)CC)nc2ccccc12 +531743,CCCCNc1nc(SCC(=O)NC(C)CC)nc2ccccc12,347.19001,[M+H]+,20.0,test,CCCCNc1nc(SCC(=O)NC(C)CC)nc2ccccc12 +531744,CCCCNc1nc(SCC(=O)NC(C)CC)nc2ccccc12,347.19001,[M+H]+,60.0,test,CCCCNc1nc(SCC(=O)NC(C)CC)nc2ccccc12 +531745,CCCCNc1nc(SCC(=O)NC(C)CC)nc2ccccc12,347.19001,[M+H]+,30.0,test,CCCCNc1nc(SCC(=O)NC(C)CC)nc2ccccc12 +531746,CCCCNc1nc(SCC(=O)NC(C)CC)nc2ccccc12,347.19001,[M+H]+,20.0,test,CCCCNc1nc(SCC(=O)NC(C)CC)nc2ccccc12 +531747,CCCCNc1nc(SCC(=O)NC(C)CC)nc2ccccc12,347.19001,[M+H]+,30.0,test,CCCCNc1nc(SCC(=O)NC(C)CC)nc2ccccc12 +531748,CCCCNc1nc(SCC(=O)NC(C)CC)nc2ccccc12,347.19001,[M+H]+,60.0,test,CCCCNc1nc(SCC(=O)NC(C)CC)nc2ccccc12 +531749,CCCCNc1nc(SCC(=O)NC(C)CC)nc2ccccc12,347.19001,[M+H]+,20.0,test,CCCCNc1nc(SCC(=O)NC(C)CC)nc2ccccc12 +531750,Cn1cnc2c1ncnc2N1CCCC1C(=O)NCC1CCCCC1,324.2057,[M-H2O]+,20.0,test,Cn1cnc2c(N3CCCC3C(=O)NCC3CCCCC3)ncnc21 +531751,Cn1cnc2c1ncnc2N1CCCC1C(=O)NCC1CCCCC1,324.2057,[M-H2O]+,20.0,test,Cn1cnc2c(N3CCCC3C(=O)NCC3CCCCC3)ncnc21 +531752,Cn1cnc2c1ncnc2N1CCCC1C(=O)NCC1CCCCC1,324.2057,[M-H2O]+,60.0,test,Cn1cnc2c(N3CCCC3C(=O)NCC3CCCCC3)ncnc21 +531753,Cn1cnc2c1ncnc2N1CCCC1C(=O)NCC1CCCCC1,324.2057,[M-H2O]+,30.0,test,Cn1cnc2c(N3CCCC3C(=O)NCC3CCCCC3)ncnc21 +531754,Cn1cnc2c1ncnc2N1CCCC1C(=O)NCC1CCCCC1,324.2057,[M-H2O]+,20.0,test,Cn1cnc2c(N3CCCC3C(=O)NCC3CCCCC3)ncnc21 +531755,Cn1cnc2c1ncnc2N1CCCC1C(=O)NCC1CCCCC1,343.22409,[M+H]+,20.0,test,Cn1cnc2c(N3CCCC3C(=O)NCC3CCCCC3)ncnc21 +531756,Cn1cnc2c1ncnc2N1CCCC1C(=O)NCC1CCCCC1,343.22409,[M+H]+,20.0,test,Cn1cnc2c(N3CCCC3C(=O)NCC3CCCCC3)ncnc21 +531757,Cn1cnc2c1ncnc2N1CCCC1C(=O)NCC1CCCCC1,343.22409,[M+H]+,60.0,test,Cn1cnc2c(N3CCCC3C(=O)NCC3CCCCC3)ncnc21 +531758,Cn1cnc2c1ncnc2N1CCCC1C(=O)NCC1CCCCC1,343.22409,[M+H]+,30.0,test,Cn1cnc2c(N3CCCC3C(=O)NCC3CCCCC3)ncnc21 +531759,Cn1cnc2c1ncnc2N1CCCC1C(=O)NCC1CCCCC1,343.22409,[M+H]+,20.0,test,Cn1cnc2c(N3CCCC3C(=O)NCC3CCCCC3)ncnc21 +531760,Cn1cnc2c1ncnc2N1CCCC1C(=O)NCC1CCCCC1,343.22409,[M+H]+,60.0,test,Cn1cnc2c(N3CCCC3C(=O)NCC3CCCCC3)ncnc21 +531761,Cn1cnc2c1ncnc2N1CCCC1C(=O)NCC1CCCCC1,343.22409,[M+H]+,30.0,test,Cn1cnc2c(N3CCCC3C(=O)NCC3CCCCC3)ncnc21 +531762,Cn1cnc2c1ncnc2N1CCCC1C(=O)NCC1CCCCC1,343.22409,[M+H]+,20.0,test,Cn1cnc2c(N3CCCC3C(=O)NCC3CCCCC3)ncnc21 +531763,Cc1cnc(NC[C@H]2CC(=O)N(C(C)(C)C)[C@@H]2c2cn(C)nc2)nc1,343.22409,[M+H]+,20.0,test,Cc1cnc(NC[C@H]2CC(=O)N(C(C)(C)C)[C@@H]2c2cnn(C)c2)nc1 +531764,Cc1cnc(NC[C@H]2CC(=O)N(C(C)(C)C)[C@@H]2c2cn(C)nc2)nc1,343.22409,[M+H]+,20.0,test,Cc1cnc(NC[C@H]2CC(=O)N(C(C)(C)C)[C@@H]2c2cnn(C)c2)nc1 +531765,Cc1cnc(NC[C@H]2CC(=O)N(C(C)(C)C)[C@@H]2c2cn(C)nc2)nc1,343.22409,[M+H]+,60.0,test,Cc1cnc(NC[C@H]2CC(=O)N(C(C)(C)C)[C@@H]2c2cnn(C)c2)nc1 +531766,Cc1cnc(NC[C@H]2CC(=O)N(C(C)(C)C)[C@@H]2c2cn(C)nc2)nc1,343.22409,[M+H]+,30.0,test,Cc1cnc(NC[C@H]2CC(=O)N(C(C)(C)C)[C@@H]2c2cnn(C)c2)nc1 +531767,Cc1cnc(NC[C@H]2CC(=O)N(C(C)(C)C)[C@@H]2c2cn(C)nc2)nc1,343.22409,[M+H]+,20.0,test,Cc1cnc(NC[C@H]2CC(=O)N(C(C)(C)C)[C@@H]2c2cnn(C)c2)nc1 +531768,Cc1cnc(NC[C@H]2CC(=O)N(C(C)(C)C)[C@@H]2c2cn(C)nc2)nc1,343.22409,[M+H]+,60.0,test,Cc1cnc(NC[C@H]2CC(=O)N(C(C)(C)C)[C@@H]2c2cnn(C)c2)nc1 +531769,Cc1cnc(NC[C@H]2CC(=O)N(C(C)(C)C)[C@@H]2c2cn(C)nc2)nc1,343.22409,[M+H]+,30.0,test,Cc1cnc(NC[C@H]2CC(=O)N(C(C)(C)C)[C@@H]2c2cnn(C)c2)nc1 +531770,Cc1cnc(NC[C@H]2CC(=O)N(C(C)(C)C)[C@@H]2c2cn(C)nc2)nc1,343.22409,[M+H]+,20.0,test,Cc1cnc(NC[C@H]2CC(=O)N(C(C)(C)C)[C@@H]2c2cnn(C)c2)nc1 +531771,CCC(CC)C(=O)NCCNc1nnc(Nc2cccc(C)n2)cc1,341.20953,[M-H]-,20.0,test,CCC(CC)C(=O)NCCNc1ccc(Nc2cccc(C)n2)nn1 +531772,CCC(CC)C(=O)NCCNc1nnc(Nc2cccc(C)n2)cc1,341.20953,[M-H]-,20.0,test,CCC(CC)C(=O)NCCNc1ccc(Nc2cccc(C)n2)nn1 +531773,CCC(CC)C(=O)NCCNc1nnc(Nc2cccc(C)n2)cc1,341.20953,[M-H]-,60.0,test,CCC(CC)C(=O)NCCNc1ccc(Nc2cccc(C)n2)nn1 +531774,CCC(CC)C(=O)NCCNc1nnc(Nc2cccc(C)n2)cc1,341.20953,[M-H]-,20.0,test,CCC(CC)C(=O)NCCNc1ccc(Nc2cccc(C)n2)nn1 +531775,CCC(CC)C(=O)NCCNc1nnc(Nc2cccc(C)n2)cc1,341.20953,[M-H]-,45.0,test,CCC(CC)C(=O)NCCNc1ccc(Nc2cccc(C)n2)nn1 +531776,CCC(CC)C(=O)NCCNc1nnc(Nc2cccc(C)n2)cc1,377.18621,[M+Cl]-,20.0,test,CCC(CC)C(=O)NCCNc1ccc(Nc2cccc(C)n2)nn1 +531777,CCC(CC)C(=O)NCCNc1nnc(Nc2cccc(C)n2)cc1,377.18621,[M+Cl]-,20.0,test,CCC(CC)C(=O)NCCNc1ccc(Nc2cccc(C)n2)nn1 +531778,CCC(CC)C(=O)NCCNc1nnc(Nc2cccc(C)n2)cc1,377.18621,[M+Cl]-,60.0,test,CCC(CC)C(=O)NCCNc1ccc(Nc2cccc(C)n2)nn1 +531779,CCC(CC)C(=O)NCCNc1nnc(Nc2cccc(C)n2)cc1,377.18621,[M+Cl]-,15.0,test,CCC(CC)C(=O)NCCNc1ccc(Nc2cccc(C)n2)nn1 +531780,CCC(CC)C(=O)NCCNc1nnc(Nc2cccc(C)n2)cc1,377.18621,[M+Cl]-,20.0,test,CCC(CC)C(=O)NCCNc1ccc(Nc2cccc(C)n2)nn1 +531781,CCC(CC)C(=O)NCCNc1nnc(Nc2cccc(C)n2)cc1,387.21501,[M+FA]-,20.0,test,CCC(CC)C(=O)NCCNc1ccc(Nc2cccc(C)n2)nn1 +531782,CCC(CC)C(=O)NCCNc1nnc(Nc2cccc(C)n2)cc1,387.21501,[M+FA]-,20.0,test,CCC(CC)C(=O)NCCNc1ccc(Nc2cccc(C)n2)nn1 +531783,CCC(CC)C(=O)NCCNc1nnc(Nc2cccc(C)n2)cc1,387.21501,[M+FA]-,60.0,test,CCC(CC)C(=O)NCCNc1ccc(Nc2cccc(C)n2)nn1 +531784,CCC(CC)C(=O)NCCNc1nnc(Nc2cccc(C)n2)cc1,387.21501,[M+FA]-,15.0,test,CCC(CC)C(=O)NCCNc1ccc(Nc2cccc(C)n2)nn1 +531785,CCC(CC)C(=O)NCCNc1nnc(Nc2cccc(C)n2)cc1,387.21501,[M+FA]-,20.0,test,CCC(CC)C(=O)NCCNc1ccc(Nc2cccc(C)n2)nn1 +531786,CN(C)C[C@@H](NC(=O)N1Cc2c([nH]nc2N)C1(C)C)c1ccccc1,387.21501,[M+FA]-,20.0,test,CN(C)C[C@@H](NC(=O)N1Cc2c(N)n[nH]c2C1(C)C)c1ccccc1 +531787,CN(C)C[C@@H](NC(=O)N1Cc2c([nH]nc2N)C1(C)C)c1ccccc1,387.21501,[M+FA]-,20.0,test,CN(C)C[C@@H](NC(=O)N1Cc2c(N)n[nH]c2C1(C)C)c1ccccc1 +531788,CN(C)C[C@@H](NC(=O)N1Cc2c([nH]nc2N)C1(C)C)c1ccccc1,387.21501,[M+FA]-,60.0,test,CN(C)C[C@@H](NC(=O)N1Cc2c(N)n[nH]c2C1(C)C)c1ccccc1 +531789,CN(C)C[C@@H](NC(=O)N1Cc2c([nH]nc2N)C1(C)C)c1ccccc1,387.21501,[M+FA]-,15.0,test,CN(C)C[C@@H](NC(=O)N1Cc2c(N)n[nH]c2C1(C)C)c1ccccc1 +531790,CN(C)C[C@@H](NC(=O)N1Cc2c([nH]nc2N)C1(C)C)c1ccccc1,387.21501,[M+FA]-,20.0,test,CN(C)C[C@@H](NC(=O)N1Cc2c(N)n[nH]c2C1(C)C)c1ccccc1 +531791,CN(C)C[C@@H](NC(=O)N1Cc2c([nH]nc2N)C1(C)C)c1ccccc1,343.22409,[M+H]+,20.0,test,CN(C)C[C@@H](NC(=O)N1Cc2c(N)n[nH]c2C1(C)C)c1ccccc1 +531792,CN(C)C[C@@H](NC(=O)N1Cc2c([nH]nc2N)C1(C)C)c1ccccc1,343.22409,[M+H]+,20.0,test,CN(C)C[C@@H](NC(=O)N1Cc2c(N)n[nH]c2C1(C)C)c1ccccc1 +531793,CN(C)C[C@@H](NC(=O)N1Cc2c([nH]nc2N)C1(C)C)c1ccccc1,343.22409,[M+H]+,60.0,test,CN(C)C[C@@H](NC(=O)N1Cc2c(N)n[nH]c2C1(C)C)c1ccccc1 +531794,CN(C)C[C@@H](NC(=O)N1Cc2c([nH]nc2N)C1(C)C)c1ccccc1,343.22409,[M+H]+,30.0,test,CN(C)C[C@@H](NC(=O)N1Cc2c(N)n[nH]c2C1(C)C)c1ccccc1 +531795,CN(C)C[C@@H](NC(=O)N1Cc2c([nH]nc2N)C1(C)C)c1ccccc1,343.22409,[M+H]+,20.0,test,CN(C)C[C@@H](NC(=O)N1Cc2c(N)n[nH]c2C1(C)C)c1ccccc1 +531796,CN(C)C[C@@H](NC(=O)N1Cc2c([nH]nc2N)C1(C)C)c1ccccc1,343.22409,[M+H]+,60.0,test,CN(C)C[C@@H](NC(=O)N1Cc2c(N)n[nH]c2C1(C)C)c1ccccc1 +531797,CN(C)C[C@@H](NC(=O)N1Cc2c([nH]nc2N)C1(C)C)c1ccccc1,343.22409,[M+H]+,30.0,test,CN(C)C[C@@H](NC(=O)N1Cc2c(N)n[nH]c2C1(C)C)c1ccccc1 +531798,CN(C)C[C@@H](NC(=O)N1Cc2c([nH]nc2N)C1(C)C)c1ccccc1,343.22409,[M+H]+,20.0,test,CN(C)C[C@@H](NC(=O)N1Cc2c(N)n[nH]c2C1(C)C)c1ccccc1 +531799,CCC(CC)C(=O)NCCNc1nnc(Nc2cccc(C)n2)cc1,343.22409,[M+H]+,20.0,test,CCC(CC)C(=O)NCCNc1ccc(Nc2cccc(C)n2)nn1 +531800,CCC(CC)C(=O)NCCNc1nnc(Nc2cccc(C)n2)cc1,343.22409,[M+H]+,20.0,test,CCC(CC)C(=O)NCCNc1ccc(Nc2cccc(C)n2)nn1 +531801,CCC(CC)C(=O)NCCNc1nnc(Nc2cccc(C)n2)cc1,343.22409,[M+H]+,60.0,test,CCC(CC)C(=O)NCCNc1ccc(Nc2cccc(C)n2)nn1 +531802,CCC(CC)C(=O)NCCNc1nnc(Nc2cccc(C)n2)cc1,343.22409,[M+H]+,20.0,test,CCC(CC)C(=O)NCCNc1ccc(Nc2cccc(C)n2)nn1 +531803,CCC(CC)C(=O)NCCNc1nnc(Nc2cccc(C)n2)cc1,343.22409,[M+H]+,45.0,test,CCC(CC)C(=O)NCCNc1ccc(Nc2cccc(C)n2)nn1 +531804,CCC(CC)C(=O)NCCNc1nnc(Nc2cccc(C)n2)cc1,343.22409,[M+H]+,60.0,test,CCC(CC)C(=O)NCCNc1ccc(Nc2cccc(C)n2)nn1 +531805,CCC(CC)C(=O)NCCNc1nnc(Nc2cccc(C)n2)cc1,343.22409,[M+H]+,20.0,test,CCC(CC)C(=O)NCCNc1ccc(Nc2cccc(C)n2)nn1 +531806,CCC(CC)C(=O)NCCNc1nnc(Nc2cccc(C)n2)cc1,343.22409,[M+H]+,45.0,test,CCC(CC)C(=O)NCCNc1ccc(Nc2cccc(C)n2)nn1 +531807,CCC(CC)C(=O)NCCNc1ccc(Nc2cccc(C)n2)nn1,341.20953,[M-H]-,20.0,test,CCC(CC)C(=O)NCCNc1ccc(Nc2cccc(C)n2)nn1 +531808,CCC(CC)C(=O)NCCNc1ccc(Nc2cccc(C)n2)nn1,341.20953,[M-H]-,20.0,test,CCC(CC)C(=O)NCCNc1ccc(Nc2cccc(C)n2)nn1 +531809,CCC(CC)C(=O)NCCNc1ccc(Nc2cccc(C)n2)nn1,341.20953,[M-H]-,45.0,test,CCC(CC)C(=O)NCCNc1ccc(Nc2cccc(C)n2)nn1 +531810,CCC(CC)C(=O)NCCNc1ccc(Nc2cccc(C)n2)nn1,341.20953,[M-H]-,60.0,test,CCC(CC)C(=O)NCCNc1ccc(Nc2cccc(C)n2)nn1 +531811,CCC(CC)C(=O)NCCNc1ccc(Nc2cccc(C)n2)nn1,341.20953,[M-H]-,20.0,test,CCC(CC)C(=O)NCCNc1ccc(Nc2cccc(C)n2)nn1 +531812,CCC(CC)C(=O)NCCNc1ccc(Nc2cccc(C)n2)nn1,377.18621,[M+Cl]-,20.0,test,CCC(CC)C(=O)NCCNc1ccc(Nc2cccc(C)n2)nn1 +531813,CCC(CC)C(=O)NCCNc1ccc(Nc2cccc(C)n2)nn1,387.21501,[M+FA]-,20.0,test,CCC(CC)C(=O)NCCNc1ccc(Nc2cccc(C)n2)nn1 +531814,CCC(CC)C(=O)NCCNc1ccc(Nc2cccc(C)n2)nn1,387.21501,[M+FA]-,20.0,test,CCC(CC)C(=O)NCCNc1ccc(Nc2cccc(C)n2)nn1 +531815,CCC(CC)C(=O)NCCNc1ccc(Nc2cccc(C)n2)nn1,387.21501,[M+FA]-,60.0,test,CCC(CC)C(=O)NCCNc1ccc(Nc2cccc(C)n2)nn1 +531816,CCC(CC)C(=O)NCCNc1ccc(Nc2cccc(C)n2)nn1,387.21501,[M+FA]-,15.0,test,CCC(CC)C(=O)NCCNc1ccc(Nc2cccc(C)n2)nn1 +531817,CCC(CC)C(=O)NCCNc1ccc(Nc2cccc(C)n2)nn1,387.21501,[M+FA]-,20.0,test,CCC(CC)C(=O)NCCNc1ccc(Nc2cccc(C)n2)nn1 +531818,CCC(CC)C(=O)NCCNc1ccc(Nc2cccc(C)n2)nn1,387.21501,[M+FA]-,20.0,test,CCC(CC)C(=O)NCCNc1ccc(Nc2cccc(C)n2)nn1 +531819,CCC(CC)C(=O)NCCNc1ccc(Nc2cccc(C)n2)nn1,387.21501,[M+FA]-,15.0,test,CCC(CC)C(=O)NCCNc1ccc(Nc2cccc(C)n2)nn1 +531820,CCC(CC)C(=O)NCCNc1ccc(Nc2cccc(C)n2)nn1,387.21501,[M+FA]-,60.0,test,CCC(CC)C(=O)NCCNc1ccc(Nc2cccc(C)n2)nn1 +531821,CCCc1cc(N2CCN(C(=O)C3CCC3)CC2)nc2nnc(C)n12,387.21501,[M+FA]-,20.0,test,CCCc1cc(N2CCN(C(=O)C3CCC3)CC2)nc2nnc(C)n12 +531822,CCCc1cc(N2CCN(C(=O)C3CCC3)CC2)nc2nnc(C)n12,387.21501,[M+FA]-,20.0,test,CCCc1cc(N2CCN(C(=O)C3CCC3)CC2)nc2nnc(C)n12 +531823,CCCc1cc(N2CCN(C(=O)C3CCC3)CC2)nc2nnc(C)n12,387.21501,[M+FA]-,60.0,test,CCCc1cc(N2CCN(C(=O)C3CCC3)CC2)nc2nnc(C)n12 +531824,CCCc1cc(N2CCN(C(=O)C3CCC3)CC2)nc2nnc(C)n12,387.21501,[M+FA]-,15.0,test,CCCc1cc(N2CCN(C(=O)C3CCC3)CC2)nc2nnc(C)n12 +531825,CCCc1cc(N2CCN(C(=O)C3CCC3)CC2)nc2nnc(C)n12,387.21501,[M+FA]-,20.0,test,CCCc1cc(N2CCN(C(=O)C3CCC3)CC2)nc2nnc(C)n12 +531826,Cc1cc(C)n(CCC(=O)N2CCCC(c3n[nH]c(C4CC4)n3)C2)n1,341.20953,[M-H]-,20.0,test,Cc1cc(C)n(CCC(=O)N2CCCC(c3n[nH]c(C4CC4)n3)C2)n1 +531827,Cc1cc(C)n(CCC(=O)N2CCCC(c3n[nH]c(C4CC4)n3)C2)n1,341.20953,[M-H]-,20.0,test,Cc1cc(C)n(CCC(=O)N2CCCC(c3n[nH]c(C4CC4)n3)C2)n1 +531828,Cc1cc(C)n(CCC(=O)N2CCCC(c3n[nH]c(C4CC4)n3)C2)n1,341.20953,[M-H]-,60.0,test,Cc1cc(C)n(CCC(=O)N2CCCC(c3n[nH]c(C4CC4)n3)C2)n1 +531829,Cc1cc(C)n(CCC(=O)N2CCCC(c3n[nH]c(C4CC4)n3)C2)n1,341.20953,[M-H]-,30.0,test,Cc1cc(C)n(CCC(=O)N2CCCC(c3n[nH]c(C4CC4)n3)C2)n1 +531830,Cc1cc(C)n(CCC(=O)N2CCCC(c3n[nH]c(C4CC4)n3)C2)n1,341.20953,[M-H]-,20.0,test,Cc1cc(C)n(CCC(=O)N2CCCC(c3n[nH]c(C4CC4)n3)C2)n1 +531831,Cc1cc(C)n(CCC(=O)N2CCCC(c3n[nH]c(C4CC4)n3)C2)n1,377.18621,[M+Cl]-,20.0,test,Cc1cc(C)n(CCC(=O)N2CCCC(c3n[nH]c(C4CC4)n3)C2)n1 +531832,Cc1cc(C)n(CCC(=O)N2CCCC(c3n[nH]c(C4CC4)n3)C2)n1,377.18621,[M+Cl]-,20.0,test,Cc1cc(C)n(CCC(=O)N2CCCC(c3n[nH]c(C4CC4)n3)C2)n1 +531833,Cc1cc(C)n(CCC(=O)N2CCCC(c3n[nH]c(C4CC4)n3)C2)n1,377.18621,[M+Cl]-,60.0,test,Cc1cc(C)n(CCC(=O)N2CCCC(c3n[nH]c(C4CC4)n3)C2)n1 +531834,Cc1cc(C)n(CCC(=O)N2CCCC(c3n[nH]c(C4CC4)n3)C2)n1,377.18621,[M+Cl]-,15.0,test,Cc1cc(C)n(CCC(=O)N2CCCC(c3n[nH]c(C4CC4)n3)C2)n1 +531835,Cc1cc(C)n(CCC(=O)N2CCCC(c3n[nH]c(C4CC4)n3)C2)n1,377.18621,[M+Cl]-,20.0,test,Cc1cc(C)n(CCC(=O)N2CCCC(c3n[nH]c(C4CC4)n3)C2)n1 +531836,Cc1cc(N(C)C)nc(NCCNC(=O)Nc2ccc(C)c(C)c2)n1,377.18621,[M+Cl]-,20.0,test,Cc1cc(N(C)C)nc(NCCNC(=O)Nc2ccc(C)c(C)c2)n1 +531837,Cc1cc(N(C)C)nc(NCCNC(=O)Nc2ccc(C)c(C)c2)n1,387.21501,[M+FA]-,20.0,test,Cc1cc(N(C)C)nc(NCCNC(=O)Nc2ccc(C)c(C)c2)n1 +531838,Cc1cc(N(C)C)nc(NCCNC(=O)Nc2ccc(C)c(C)c2)n1,387.21501,[M+FA]-,20.0,test,Cc1cc(N(C)C)nc(NCCNC(=O)Nc2ccc(C)c(C)c2)n1 +531839,Cc1cc(N(C)C)nc(NCCNC(=O)Nc2ccc(C)c(C)c2)n1,387.21501,[M+FA]-,60.0,test,Cc1cc(N(C)C)nc(NCCNC(=O)Nc2ccc(C)c(C)c2)n1 +531840,Cc1cc(N(C)C)nc(NCCNC(=O)Nc2ccc(C)c(C)c2)n1,387.21501,[M+FA]-,15.0,test,Cc1cc(N(C)C)nc(NCCNC(=O)Nc2ccc(C)c(C)c2)n1 +531841,Cc1cc(N(C)C)nc(NCCNC(=O)Nc2ccc(C)c(C)c2)n1,387.21501,[M+FA]-,20.0,test,Cc1cc(N(C)C)nc(NCCNC(=O)Nc2ccc(C)c(C)c2)n1 +531842,Cc1cc(N(C)C)nc(NCCNC(=O)Nc2ccc(C)c(C)c2)n1,387.21501,[M+FA]-,15.0,test,Cc1cc(N(C)C)nc(NCCNC(=O)Nc2ccc(C)c(C)c2)n1 +531843,Cc1cc(N(C)C)nc(NCCNC(=O)Nc2ccc(C)c(C)c2)n1,387.21501,[M+FA]-,20.0,test,Cc1cc(N(C)C)nc(NCCNC(=O)Nc2ccc(C)c(C)c2)n1 +531844,Cc1cc(N(C)C)nc(NCCNC(=O)Nc2ccc(C)c(C)c2)n1,387.21501,[M+FA]-,60.0,test,Cc1cc(N(C)C)nc(NCCNC(=O)Nc2ccc(C)c(C)c2)n1 +531845,Cc1ccc(-n2nnnc2CN2CCN(C(=O)C(C)(C)C)CC2)cc1,343.22409,[M+H]+,20.0,test,Cc1ccc(-n2nnnc2CN2CCN(C(=O)C(C)(C)C)CC2)cc1 +531846,Cc1ccc(-n2nnnc2CN2CCN(C(=O)C(C)(C)C)CC2)cc1,343.22409,[M+H]+,20.0,test,Cc1ccc(-n2nnnc2CN2CCN(C(=O)C(C)(C)C)CC2)cc1 +531847,Cc1ccc(-n2nnnc2CN2CCN(C(=O)C(C)(C)C)CC2)cc1,343.22409,[M+H]+,60.0,test,Cc1ccc(-n2nnnc2CN2CCN(C(=O)C(C)(C)C)CC2)cc1 +531848,Cc1ccc(-n2nnnc2CN2CCN(C(=O)C(C)(C)C)CC2)cc1,343.22409,[M+H]+,15.0,test,Cc1ccc(-n2nnnc2CN2CCN(C(=O)C(C)(C)C)CC2)cc1 +531849,Cc1ccc(-n2nnnc2CN2CCN(C(=O)C(C)(C)C)CC2)cc1,343.22409,[M+H]+,20.0,test,Cc1ccc(-n2nnnc2CN2CCN(C(=O)C(C)(C)C)CC2)cc1 +531850,CC(C)c1noc(CN2CCN(c3cc(C4CCC4)ncn3)CC2)n1,343.22409,[M+H]+,20.0,test,CC(C)c1noc(CN2CCN(c3cc(C4CCC4)ncn3)CC2)n1 +531851,CC(C)c1noc(CN2CCN(c3cc(C4CCC4)ncn3)CC2)n1,343.22409,[M+H]+,20.0,test,CC(C)c1noc(CN2CCN(c3cc(C4CCC4)ncn3)CC2)n1 +531852,CC(C)c1noc(CN2CCN(c3cc(C4CCC4)ncn3)CC2)n1,343.22409,[M+H]+,45.0,test,CC(C)c1noc(CN2CCN(c3cc(C4CCC4)ncn3)CC2)n1 +531853,CC(C)c1noc(CN2CCN(c3cc(C4CCC4)ncn3)CC2)n1,343.22409,[M+H]+,60.0,test,CC(C)c1noc(CN2CCN(c3cc(C4CCC4)ncn3)CC2)n1 +531854,CC(C)c1noc(CN2CCN(c3cc(C4CCC4)ncn3)CC2)n1,343.22409,[M+H]+,20.0,test,CC(C)c1noc(CN2CCN(c3cc(C4CCC4)ncn3)CC2)n1 +531855,CC(C)c1noc(CN2CCN(c3cc(C4CCC4)ncn3)CC2)n1,343.22409,[M+H]+,60.0,test,CC(C)c1noc(CN2CCN(c3cc(C4CCC4)ncn3)CC2)n1 +531856,CC(C)c1noc(CN2CCN(c3cc(C4CCC4)ncn3)CC2)n1,343.22409,[M+H]+,45.0,test,CC(C)c1noc(CN2CCN(c3cc(C4CCC4)ncn3)CC2)n1 +531857,CC(C)c1noc(CN2CCN(c3cc(C4CCC4)ncn3)CC2)n1,343.22409,[M+H]+,20.0,test,CC(C)c1noc(CN2CCN(c3cc(C4CCC4)ncn3)CC2)n1 +531858,CCC(CC)C(=O)NCCNc1ccc(Nc2cccc(C)n2)nn1,343.22409,[M+H]+,20.0,test,CCC(CC)C(=O)NCCNc1ccc(Nc2cccc(C)n2)nn1 +531859,CCC(CC)C(=O)NCCNc1ccc(Nc2cccc(C)n2)nn1,343.22409,[M+H]+,20.0,test,CCC(CC)C(=O)NCCNc1ccc(Nc2cccc(C)n2)nn1 +531860,CCC(CC)C(=O)NCCNc1ccc(Nc2cccc(C)n2)nn1,343.22409,[M+H]+,45.0,test,CCC(CC)C(=O)NCCNc1ccc(Nc2cccc(C)n2)nn1 +531861,CCC(CC)C(=O)NCCNc1ccc(Nc2cccc(C)n2)nn1,343.22409,[M+H]+,60.0,test,CCC(CC)C(=O)NCCNc1ccc(Nc2cccc(C)n2)nn1 +531862,CCC(CC)C(=O)NCCNc1ccc(Nc2cccc(C)n2)nn1,343.22409,[M+H]+,20.0,test,CCC(CC)C(=O)NCCNc1ccc(Nc2cccc(C)n2)nn1 +531863,CCC(CC)C(=O)NCCNc1ccc(Nc2cccc(C)n2)nn1,343.22409,[M+H]+,45.0,test,CCC(CC)C(=O)NCCNc1ccc(Nc2cccc(C)n2)nn1 +531864,CCC(CC)C(=O)NCCNc1ccc(Nc2cccc(C)n2)nn1,343.22409,[M+H]+,60.0,test,CCC(CC)C(=O)NCCNc1ccc(Nc2cccc(C)n2)nn1 +531865,CCC(CC)C(=O)NCCNc1ccc(Nc2cccc(C)n2)nn1,343.22409,[M+H]+,20.0,test,CCC(CC)C(=O)NCCNc1ccc(Nc2cccc(C)n2)nn1 +531866,CN(C)C[C@@H](NC(=O)N1Cc2c(N)n[nH]c2C1(C)C)c1ccccc1,343.22409,[M+H]+,20.0,test,CN(C)C[C@@H](NC(=O)N1Cc2c(N)n[nH]c2C1(C)C)c1ccccc1 +531867,CN(C)C[C@@H](NC(=O)N1Cc2c(N)n[nH]c2C1(C)C)c1ccccc1,343.22409,[M+H]+,20.0,test,CN(C)C[C@@H](NC(=O)N1Cc2c(N)n[nH]c2C1(C)C)c1ccccc1 +531868,CN(C)C[C@@H](NC(=O)N1Cc2c(N)n[nH]c2C1(C)C)c1ccccc1,343.22409,[M+H]+,60.0,test,CN(C)C[C@@H](NC(=O)N1Cc2c(N)n[nH]c2C1(C)C)c1ccccc1 +531869,CN(C)C[C@@H](NC(=O)N1Cc2c(N)n[nH]c2C1(C)C)c1ccccc1,343.22409,[M+H]+,30.0,test,CN(C)C[C@@H](NC(=O)N1Cc2c(N)n[nH]c2C1(C)C)c1ccccc1 +531870,CN(C)C[C@@H](NC(=O)N1Cc2c(N)n[nH]c2C1(C)C)c1ccccc1,343.22409,[M+H]+,20.0,test,CN(C)C[C@@H](NC(=O)N1Cc2c(N)n[nH]c2C1(C)C)c1ccccc1 +531871,CN(C)C[C@@H](NC(=O)N1Cc2c(N)n[nH]c2C1(C)C)c1ccccc1,343.22409,[M+H]+,30.0,test,CN(C)C[C@@H](NC(=O)N1Cc2c(N)n[nH]c2C1(C)C)c1ccccc1 +531872,CN(C)C[C@@H](NC(=O)N1Cc2c(N)n[nH]c2C1(C)C)c1ccccc1,343.22409,[M+H]+,60.0,test,CN(C)C[C@@H](NC(=O)N1Cc2c(N)n[nH]c2C1(C)C)c1ccccc1 +531873,CN(C)C[C@@H](NC(=O)N1Cc2c(N)n[nH]c2C1(C)C)c1ccccc1,343.22409,[M+H]+,20.0,test,CN(C)C[C@@H](NC(=O)N1Cc2c(N)n[nH]c2C1(C)C)c1ccccc1 +531874,CCCc1cc(N2CCN(C(=O)C3CCC3)CC2)nc2nnc(C)n12,343.22409,[M+H]+,20.0,test,CCCc1cc(N2CCN(C(=O)C3CCC3)CC2)nc2nnc(C)n12 +531875,CCCc1cc(N2CCN(C(=O)C3CCC3)CC2)nc2nnc(C)n12,343.22409,[M+H]+,20.0,test,CCCc1cc(N2CCN(C(=O)C3CCC3)CC2)nc2nnc(C)n12 +531876,CCCc1cc(N2CCN(C(=O)C3CCC3)CC2)nc2nnc(C)n12,343.22409,[M+H]+,60.0,test,CCCc1cc(N2CCN(C(=O)C3CCC3)CC2)nc2nnc(C)n12 +531877,CCCc1cc(N2CCN(C(=O)C3CCC3)CC2)nc2nnc(C)n12,343.22409,[M+H]+,20.0,test,CCCc1cc(N2CCN(C(=O)C3CCC3)CC2)nc2nnc(C)n12 +531878,CCCc1cc(N2CCN(C(=O)C3CCC3)CC2)nc2nnc(C)n12,343.22409,[M+H]+,20.0,test,CCCc1cc(N2CCN(C(=O)C3CCC3)CC2)nc2nnc(C)n12 +531879,CCCc1cc(N2CCN(C(=O)C3CCC3)CC2)nc2nnc(C)n12,343.22409,[M+H]+,60.0,test,CCCc1cc(N2CCN(C(=O)C3CCC3)CC2)nc2nnc(C)n12 +531880,Cc1nc2c(c(N3CCN(Cc4nc(C(C)C)no4)CC3)n1)CCC2,343.22409,[M+H]+,20.0,test,Cc1nc2c(c(N3CCN(Cc4nc(C(C)C)no4)CC3)n1)CCC2 +531881,Cc1nc2c(c(N3CCN(Cc4nc(C(C)C)no4)CC3)n1)CCC2,343.22409,[M+H]+,20.0,test,Cc1nc2c(c(N3CCN(Cc4nc(C(C)C)no4)CC3)n1)CCC2 +531882,Cc1nc2c(c(N3CCN(Cc4nc(C(C)C)no4)CC3)n1)CCC2,343.22409,[M+H]+,45.0,test,Cc1nc2c(c(N3CCN(Cc4nc(C(C)C)no4)CC3)n1)CCC2 +531883,Cc1nc2c(c(N3CCN(Cc4nc(C(C)C)no4)CC3)n1)CCC2,343.22409,[M+H]+,60.0,test,Cc1nc2c(c(N3CCN(Cc4nc(C(C)C)no4)CC3)n1)CCC2 +531884,Cc1nc2c(c(N3CCN(Cc4nc(C(C)C)no4)CC3)n1)CCC2,343.22409,[M+H]+,20.0,test,Cc1nc2c(c(N3CCN(Cc4nc(C(C)C)no4)CC3)n1)CCC2 +531885,Cc1nc2c(c(N3CCN(Cc4nc(C(C)C)no4)CC3)n1)CCC2,343.22409,[M+H]+,45.0,test,Cc1nc2c(c(N3CCN(Cc4nc(C(C)C)no4)CC3)n1)CCC2 +531886,Cc1nc2c(c(N3CCN(Cc4nc(C(C)C)no4)CC3)n1)CCC2,343.22409,[M+H]+,60.0,test,Cc1nc2c(c(N3CCN(Cc4nc(C(C)C)no4)CC3)n1)CCC2 +531887,Cc1nc2c(c(N3CCN(Cc4nc(C(C)C)no4)CC3)n1)CCC2,343.22409,[M+H]+,20.0,test,Cc1nc2c(c(N3CCN(Cc4nc(C(C)C)no4)CC3)n1)CCC2 +531888,Cc1cc(N(C)C)nc(NCCNC(=O)Nc2ccc(C)c(C)c2)n1,343.22409,[M+H]+,20.0,test,Cc1cc(N(C)C)nc(NCCNC(=O)Nc2ccc(C)c(C)c2)n1 +531889,Cc1cc(N(C)C)nc(NCCNC(=O)Nc2ccc(C)c(C)c2)n1,343.22409,[M+H]+,20.0,test,Cc1cc(N(C)C)nc(NCCNC(=O)Nc2ccc(C)c(C)c2)n1 +531890,Cc1cc(N(C)C)nc(NCCNC(=O)Nc2ccc(C)c(C)c2)n1,343.22409,[M+H]+,60.0,test,Cc1cc(N(C)C)nc(NCCNC(=O)Nc2ccc(C)c(C)c2)n1 +531891,Cc1cc(N(C)C)nc(NCCNC(=O)Nc2ccc(C)c(C)c2)n1,343.22409,[M+H]+,30.0,test,Cc1cc(N(C)C)nc(NCCNC(=O)Nc2ccc(C)c(C)c2)n1 +531892,Cc1cc(N(C)C)nc(NCCNC(=O)Nc2ccc(C)c(C)c2)n1,343.22409,[M+H]+,20.0,test,Cc1cc(N(C)C)nc(NCCNC(=O)Nc2ccc(C)c(C)c2)n1 +531893,Cc1cc(N(C)C)nc(NCCNC(=O)Nc2ccc(C)c(C)c2)n1,343.22409,[M+H]+,30.0,test,Cc1cc(N(C)C)nc(NCCNC(=O)Nc2ccc(C)c(C)c2)n1 +531894,Cc1cc(N(C)C)nc(NCCNC(=O)Nc2ccc(C)c(C)c2)n1,343.22409,[M+H]+,60.0,test,Cc1cc(N(C)C)nc(NCCNC(=O)Nc2ccc(C)c(C)c2)n1 +531895,Cc1cc(N(C)C)nc(NCCNC(=O)Nc2ccc(C)c(C)c2)n1,343.22409,[M+H]+,20.0,test,Cc1cc(N(C)C)nc(NCCNC(=O)Nc2ccc(C)c(C)c2)n1 +531896,Cc1cc(C)n(CCC(=O)N2CCCC(c3n[nH]c(C4CC4)n3)C2)n1,343.22409,[M+H]+,20.0,test,Cc1cc(C)n(CCC(=O)N2CCCC(c3n[nH]c(C4CC4)n3)C2)n1 +531897,Cc1cc(C)n(CCC(=O)N2CCCC(c3n[nH]c(C4CC4)n3)C2)n1,343.22409,[M+H]+,20.0,test,Cc1cc(C)n(CCC(=O)N2CCCC(c3n[nH]c(C4CC4)n3)C2)n1 +531898,Cc1cc(C)n(CCC(=O)N2CCCC(c3n[nH]c(C4CC4)n3)C2)n1,343.22409,[M+H]+,60.0,test,Cc1cc(C)n(CCC(=O)N2CCCC(c3n[nH]c(C4CC4)n3)C2)n1 +531899,Cc1cc(C)n(CCC(=O)N2CCCC(c3n[nH]c(C4CC4)n3)C2)n1,343.22409,[M+H]+,30.0,test,Cc1cc(C)n(CCC(=O)N2CCCC(c3n[nH]c(C4CC4)n3)C2)n1 +531900,Cc1cc(C)n(CCC(=O)N2CCCC(c3n[nH]c(C4CC4)n3)C2)n1,343.22409,[M+H]+,20.0,test,Cc1cc(C)n(CCC(=O)N2CCCC(c3n[nH]c(C4CC4)n3)C2)n1 +531901,Cc1cc(C)n(CCC(=O)N2CCCC(c3n[nH]c(C4CC4)n3)C2)n1,343.22409,[M+H]+,20.0,test,Cc1cc(C)n(CCC(=O)N2CCCC(c3n[nH]c(C4CC4)n3)C2)n1 +531902,Cc1cc(C)n(CCC(=O)N2CCCC(c3n[nH]c(C4CC4)n3)C2)n1,343.22409,[M+H]+,60.0,test,Cc1cc(C)n(CCC(=O)N2CCCC(c3n[nH]c(C4CC4)n3)C2)n1 +531903,Cc1cc(C)n(CCC(=O)N2CCCC(c3n[nH]c(C4CC4)n3)C2)n1,343.22409,[M+H]+,30.0,test,Cc1cc(C)n(CCC(=O)N2CCCC(c3n[nH]c(C4CC4)n3)C2)n1 +531904,COc1c(O)ccc(OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)c1,479.14063,[M+FA]-,20.0,test,COc1cc(OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)ccc1O +531905,COc1c(O)ccc(OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)c1,479.14063,[M+FA]-,20.0,test,COc1cc(OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)ccc1O +531906,COc1c(O)ccc(OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)c1,479.14063,[M+FA]-,60.0,test,COc1cc(OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)ccc1O +531907,COc1c(O)ccc(OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)c1,479.14063,[M+FA]-,15.0,test,COc1cc(OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)ccc1O +531908,COc1c(O)ccc(OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)c1,479.14063,[M+FA]-,20.0,test,COc1cc(OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)ccc1O +531909,COc1c(O)ccc(OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)c1,452.17625,[M+NH4]+,20.0,test,COc1cc(OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)ccc1O +531910,COc1c(O)ccc(OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)c1,452.17625,[M+NH4]+,20.0,test,COc1cc(OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)ccc1O +531911,COc1c(O)ccc(OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)c1,452.17625,[M+NH4]+,60.0,test,COc1cc(OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)ccc1O +531912,COc1c(O)ccc(OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)c1,452.17625,[M+NH4]+,15.0,test,COc1cc(OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)ccc1O +531913,COc1c(O)ccc(OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)c1,452.17625,[M+NH4]+,20.0,test,COc1cc(OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)ccc1O +531914,CCCn1c(CNCC2(O)CCCCC2)nc2ccccc21,284.21213,[M+H-H2O]+,20.0,test,CCCn1c(CNCC2(O)CCCCC2)nc2ccccc21 +531915,CCCn1c(CNCC2(O)CCCCC2)nc2ccccc21,284.21213,[M+H-H2O]+,20.0,test,CCCn1c(CNCC2(O)CCCCC2)nc2ccccc21 +531916,CCCn1c(CNCC2(O)CCCCC2)nc2ccccc21,284.21213,[M+H-H2O]+,60.0,test,CCCn1c(CNCC2(O)CCCCC2)nc2ccccc21 +531917,CCCn1c(CNCC2(O)CCCCC2)nc2ccccc21,284.21213,[M+H-H2O]+,30.0,test,CCCn1c(CNCC2(O)CCCCC2)nc2ccccc21 +531918,CCCn1c(CNCC2(O)CCCCC2)nc2ccccc21,284.21213,[M+H-H2O]+,20.0,test,CCCn1c(CNCC2(O)CCCCC2)nc2ccccc21 +531919,CCCn1c(CNCC2(O)CCCCC2)nc2ccccc21,302.22269,[M+H]+,20.0,test,CCCn1c(CNCC2(O)CCCCC2)nc2ccccc21 +531920,CCCn1c(CNCC2(O)CCCCC2)nc2ccccc21,302.22269,[M+H]+,20.0,test,CCCn1c(CNCC2(O)CCCCC2)nc2ccccc21 +531921,CCCn1c(CNCC2(O)CCCCC2)nc2ccccc21,302.22269,[M+H]+,60.0,test,CCCn1c(CNCC2(O)CCCCC2)nc2ccccc21 +531922,CCCn1c(CNCC2(O)CCCCC2)nc2ccccc21,302.22269,[M+H]+,30.0,test,CCCn1c(CNCC2(O)CCCCC2)nc2ccccc21 +531923,CCCn1c(CNCC2(O)CCCCC2)nc2ccccc21,302.22269,[M+H]+,20.0,test,CCCn1c(CNCC2(O)CCCCC2)nc2ccccc21 +531924,CCCn1c(CNCC2(O)CCCCC2)nc2ccccc21,302.22269,[M+H]+,60.0,test,CCCn1c(CNCC2(O)CCCCC2)nc2ccccc21 +531925,CCCn1c(CNCC2(O)CCCCC2)nc2ccccc21,302.22269,[M+H]+,30.0,test,CCCn1c(CNCC2(O)CCCCC2)nc2ccccc21 +531926,CCCn1c(CNCC2(O)CCCCC2)nc2ccccc21,302.22269,[M+H]+,20.0,test,CCCn1c(CNCC2(O)CCCCC2)nc2ccccc21 +531927,Cc1cc(NC(=O)N2CCCC(N3CCCC3)C2)c(C)cc1,302.22269,[M+H]+,20.0,test,Cc1ccc(C)c(NC(=O)N2CCCC(N3CCCC3)C2)c1 +531928,Cc1cc(NC(=O)N2CCCC(N3CCCC3)C2)c(C)cc1,302.22269,[M+H]+,20.0,test,Cc1ccc(C)c(NC(=O)N2CCCC(N3CCCC3)C2)c1 +531929,Cc1cc(NC(=O)N2CCCC(N3CCCC3)C2)c(C)cc1,302.22269,[M+H]+,60.0,test,Cc1ccc(C)c(NC(=O)N2CCCC(N3CCCC3)C2)c1 +531930,Cc1cc(NC(=O)N2CCCC(N3CCCC3)C2)c(C)cc1,302.22269,[M+H]+,30.0,test,Cc1ccc(C)c(NC(=O)N2CCCC(N3CCCC3)C2)c1 +531931,Cc1cc(NC(=O)N2CCCC(N3CCCC3)C2)c(C)cc1,302.22269,[M+H]+,20.0,test,Cc1ccc(C)c(NC(=O)N2CCCC(N3CCCC3)C2)c1 +531932,Cc1cc(NC(=O)N2CCCC(N3CCCC3)C2)c(C)cc1,302.22269,[M+H]+,60.0,test,Cc1ccc(C)c(NC(=O)N2CCCC(N3CCCC3)C2)c1 +531933,Cc1cc(NC(=O)N2CCCC(N3CCCC3)C2)c(C)cc1,302.22269,[M+H]+,30.0,test,Cc1ccc(C)c(NC(=O)N2CCCC(N3CCCC3)C2)c1 +531934,Cc1cc(NC(=O)N2CCCC(N3CCCC3)C2)c(C)cc1,302.22269,[M+H]+,20.0,test,Cc1ccc(C)c(NC(=O)N2CCCC(N3CCCC3)C2)c1 +531935,CN(C(=O)N1CCC(Cc2cnccc2)CC1)C1CCCC1,302.22269,[M+H]+,20.0,test,CN(C(=O)N1CCC(Cc2cccnc2)CC1)C1CCCC1 +531936,CN(C(=O)N1CCC(Cc2cnccc2)CC1)C1CCCC1,302.22269,[M+H]+,20.0,test,CN(C(=O)N1CCC(Cc2cccnc2)CC1)C1CCCC1 +531937,CN(C(=O)N1CCC(Cc2cnccc2)CC1)C1CCCC1,302.22269,[M+H]+,15.0,test,CN(C(=O)N1CCC(Cc2cccnc2)CC1)C1CCCC1 +531938,CN(C(=O)N1CCC(Cc2cnccc2)CC1)C1CCCC1,302.22269,[M+H]+,60.0,test,CN(C(=O)N1CCC(Cc2cccnc2)CC1)C1CCCC1 +531939,CN(C(=O)N1CCC(Cc2cnccc2)CC1)C1CCCC1,302.22269,[M+H]+,30.0,test,CN(C(=O)N1CCC(Cc2cccnc2)CC1)C1CCCC1 +531940,CN(C(=O)N1CCC(Cc2cnccc2)CC1)C1CCCC1,302.22269,[M+H]+,20.0,test,CN(C(=O)N1CCC(Cc2cccnc2)CC1)C1CCCC1 +531941,CN(C(=O)N1CCC(Cc2cnccc2)CC1)C1CCCC1,302.22269,[M+H]+,60.0,test,CN(C(=O)N1CCC(Cc2cccnc2)CC1)C1CCCC1 +531942,CN(C(=O)N1CCC(Cc2cnccc2)CC1)C1CCCC1,302.22269,[M+H]+,20.0,test,CN(C(=O)N1CCC(Cc2cccnc2)CC1)C1CCCC1 +531943,CN1CCN(C(=O)N2CCCCC(c3ccccc3)C2)CC1,302.22269,[M+H]+,20.0,test,CN1CCN(C(=O)N2CCCCC(c3ccccc3)C2)CC1 +531944,CN1CCN(C(=O)N2CCCCC(c3ccccc3)C2)CC1,302.22269,[M+H]+,20.0,test,CN1CCN(C(=O)N2CCCCC(c3ccccc3)C2)CC1 +531945,CN1CCN(C(=O)N2CCCCC(c3ccccc3)C2)CC1,302.22269,[M+H]+,60.0,test,CN1CCN(C(=O)N2CCCCC(c3ccccc3)C2)CC1 +531946,CN1CCN(C(=O)N2CCCCC(c3ccccc3)C2)CC1,302.22269,[M+H]+,30.0,test,CN1CCN(C(=O)N2CCCCC(c3ccccc3)C2)CC1 +531947,CN1CCN(C(=O)N2CCCCC(c3ccccc3)C2)CC1,302.22269,[M+H]+,20.0,test,CN1CCN(C(=O)N2CCCCC(c3ccccc3)C2)CC1 +531948,Cc1cccc(N2CCN(CC3CC(=O)N(C)C3)CC2)c1C,302.22269,[M+H]+,20.0,test,Cc1cccc(N2CCN(CC3CC(=O)N(C)C3)CC2)c1C +531949,Cc1cccc(N2CCN(CC3CC(=O)N(C)C3)CC2)c1C,302.22269,[M+H]+,20.0,test,Cc1cccc(N2CCN(CC3CC(=O)N(C)C3)CC2)c1C +531950,Cc1cccc(N2CCN(CC3CC(=O)N(C)C3)CC2)c1C,302.22269,[M+H]+,45.0,test,Cc1cccc(N2CCN(CC3CC(=O)N(C)C3)CC2)c1C +531951,Cc1cccc(N2CCN(CC3CC(=O)N(C)C3)CC2)c1C,302.22269,[M+H]+,60.0,test,Cc1cccc(N2CCN(CC3CC(=O)N(C)C3)CC2)c1C +531952,Cc1cccc(N2CCN(CC3CC(=O)N(C)C3)CC2)c1C,302.22269,[M+H]+,20.0,test,Cc1cccc(N2CCN(CC3CC(=O)N(C)C3)CC2)c1C +531953,Cc1cccc(N2CCN(CC3CC(=O)N(C)C3)CC2)c1C,302.22269,[M+H]+,60.0,test,Cc1cccc(N2CCN(CC3CC(=O)N(C)C3)CC2)c1C +531954,Cc1cccc(N2CCN(CC3CC(=O)N(C)C3)CC2)c1C,302.22269,[M+H]+,20.0,test,Cc1cccc(N2CCN(CC3CC(=O)N(C)C3)CC2)c1C +531955,NC(=O)C1(N2CCCCC2)CCN(Cc2ccccc2)CC1,302.22269,[M+H]+,20.0,test,NC(=O)C1(N2CCCCC2)CCN(Cc2ccccc2)CC1 +531956,NC(=O)C1(N2CCCCC2)CCN(Cc2ccccc2)CC1,302.22269,[M+H]+,20.0,test,NC(=O)C1(N2CCCCC2)CCN(Cc2ccccc2)CC1 +531957,NC(=O)C1(N2CCCCC2)CCN(Cc2ccccc2)CC1,302.22269,[M+H]+,30.0,test,NC(=O)C1(N2CCCCC2)CCN(Cc2ccccc2)CC1 +531958,NC(=O)C1(N2CCCCC2)CCN(Cc2ccccc2)CC1,302.22269,[M+H]+,60.0,test,NC(=O)C1(N2CCCCC2)CCN(Cc2ccccc2)CC1 +531959,NC(=O)C1(N2CCCCC2)CCN(Cc2ccccc2)CC1,302.22269,[M+H]+,15.0,test,NC(=O)C1(N2CCCCC2)CCN(Cc2ccccc2)CC1 +531960,NC(=O)C1(N2CCCCC2)CCN(Cc2ccccc2)CC1,302.22269,[M+H]+,20.0,test,NC(=O)C1(N2CCCCC2)CCN(Cc2ccccc2)CC1 +531961,NC(=O)C1(N2CCCCC2)CCN(Cc2ccccc2)CC1,302.22269,[M+H]+,60.0,test,NC(=O)C1(N2CCCCC2)CCN(Cc2ccccc2)CC1 +531962,NC(=O)C1(N2CCCCC2)CCN(Cc2ccccc2)CC1,302.22269,[M+H]+,20.0,test,NC(=O)C1(N2CCCCC2)CCN(Cc2ccccc2)CC1 +531963,O=c1ccc(C2CC2)nn1CC1CCN(C2CCCC2)CC1,302.22269,[M+H]+,20.0,test,O=c1ccc(C2CC2)nn1CC1CCN(C2CCCC2)CC1 +531964,O=c1ccc(C2CC2)nn1CC1CCN(C2CCCC2)CC1,302.22269,[M+H]+,20.0,test,O=c1ccc(C2CC2)nn1CC1CCN(C2CCCC2)CC1 +531965,O=c1ccc(C2CC2)nn1CC1CCN(C2CCCC2)CC1,302.22269,[M+H]+,45.0,test,O=c1ccc(C2CC2)nn1CC1CCN(C2CCCC2)CC1 +531966,O=c1ccc(C2CC2)nn1CC1CCN(C2CCCC2)CC1,302.22269,[M+H]+,60.0,test,O=c1ccc(C2CC2)nn1CC1CCN(C2CCCC2)CC1 +531967,O=c1ccc(C2CC2)nn1CC1CCN(C2CCCC2)CC1,302.22269,[M+H]+,20.0,test,O=c1ccc(C2CC2)nn1CC1CCN(C2CCCC2)CC1 +531968,O=c1ccc(C2CC2)nn1CC1CCN(C2CCCC2)CC1,302.22269,[M+H]+,45.0,test,O=c1ccc(C2CC2)nn1CC1CCN(C2CCCC2)CC1 +531969,O=c1ccc(C2CC2)nn1CC1CCN(C2CCCC2)CC1,302.22269,[M+H]+,20.0,test,O=c1ccc(C2CC2)nn1CC1CCN(C2CCCC2)CC1 +531970,O=c1ccc(C2CC2)nn1CC1CCN(C2CCCC2)CC1,302.22269,[M+H]+,60.0,test,O=c1ccc(C2CC2)nn1CC1CCN(C2CCCC2)CC1 +531971,Cc1cccc(N2CCN(C(=O)NC3CCCCC3)CC2)c1,302.22269,[M+H]+,20.0,test,Cc1cccc(N2CCN(C(=O)NC3CCCCC3)CC2)c1 +531972,Cc1cccc(N2CCN(C(=O)NC3CCCCC3)CC2)c1,302.22269,[M+H]+,20.0,test,Cc1cccc(N2CCN(C(=O)NC3CCCCC3)CC2)c1 +531973,Cc1cccc(N2CCN(C(=O)NC3CCCCC3)CC2)c1,302.22269,[M+H]+,60.0,test,Cc1cccc(N2CCN(C(=O)NC3CCCCC3)CC2)c1 +531974,Cc1cccc(N2CCN(C(=O)NC3CCCCC3)CC2)c1,302.22269,[M+H]+,15.0,test,Cc1cccc(N2CCN(C(=O)NC3CCCCC3)CC2)c1 +531975,Cc1cccc(N2CCN(C(=O)NC3CCCCC3)CC2)c1,302.22269,[M+H]+,20.0,test,Cc1cccc(N2CCN(C(=O)NC3CCCCC3)CC2)c1 +531976,O=C(NCCN1CCN(c2ccccc2)CC1)C1CCCC1,302.22269,[M+H]+,20.0,test,O=C(NCCN1CCN(c2ccccc2)CC1)C1CCCC1 +531977,O=C(NCCN1CCN(c2ccccc2)CC1)C1CCCC1,302.22269,[M+H]+,20.0,test,O=C(NCCN1CCN(c2ccccc2)CC1)C1CCCC1 +531978,O=C(NCCN1CCN(c2ccccc2)CC1)C1CCCC1,302.22269,[M+H]+,60.0,test,O=C(NCCN1CCN(c2ccccc2)CC1)C1CCCC1 +531979,O=C(NCCN1CCN(c2ccccc2)CC1)C1CCCC1,302.22269,[M+H]+,30.0,test,O=C(NCCN1CCN(c2ccccc2)CC1)C1CCCC1 +531980,O=C(NCCN1CCN(c2ccccc2)CC1)C1CCCC1,302.22269,[M+H]+,20.0,test,O=C(NCCN1CCN(c2ccccc2)CC1)C1CCCC1 +531981,O=C(NCCN1CCN(c2ccccc2)CC1)C1CCCC1,302.22269,[M+H]+,20.0,test,O=C(NCCN1CCN(c2ccccc2)CC1)C1CCCC1 +531982,O=C(NCCN1CCN(c2ccccc2)CC1)C1CCCC1,302.22269,[M+H]+,30.0,test,O=C(NCCN1CCN(c2ccccc2)CC1)C1CCCC1 +531983,O=C(NCCN1CCN(c2ccccc2)CC1)C1CCCC1,302.22269,[M+H]+,60.0,test,O=C(NCCN1CCN(c2ccccc2)CC1)C1CCCC1 +531984,O=C(NCC1CC1)C1CCCN(CC(=O)N2CCCC(C(F)(F)F)C2)C1,420.21156,[M+FA]-,20.0,test,O=C(NCC1CC1)C1CCCN(CC(=O)N2CCCC(C(F)(F)F)C2)C1 +531985,O=C(NCC1CC1)C1CCCN(CC(=O)N2CCCC(C(F)(F)F)C2)C1,420.21156,[M+FA]-,60.0,test,O=C(NCC1CC1)C1CCCN(CC(=O)N2CCCC(C(F)(F)F)C2)C1 +531986,O=C(NCC1CC1)C1CCCN(CC(=O)N2CCCC(C(F)(F)F)C2)C1,420.21156,[M+FA]-,15.0,test,O=C(NCC1CC1)C1CCCN(CC(=O)N2CCCC(C(F)(F)F)C2)C1 +531987,O=C(NCC1CC1)C1CCCN(CC(=O)N2CCCC(C(F)(F)F)C2)C1,420.21156,[M+FA]-,20.0,test,O=C(NCC1CC1)C1CCCN(CC(=O)N2CCCC(C(F)(F)F)C2)C1 +531988,O=C(NCC1CC1)C1CCCN(CC(=O)N2CCCC(C(F)(F)F)C2)C1,376.22064,[M+H]+,20.0,test,O=C(NCC1CC1)C1CCCN(CC(=O)N2CCCC(C(F)(F)F)C2)C1 +531989,O=C(NCC1CC1)C1CCCN(CC(=O)N2CCCC(C(F)(F)F)C2)C1,376.22064,[M+H]+,20.0,test,O=C(NCC1CC1)C1CCCN(CC(=O)N2CCCC(C(F)(F)F)C2)C1 +531990,O=C(NCC1CC1)C1CCCN(CC(=O)N2CCCC(C(F)(F)F)C2)C1,376.22064,[M+H]+,60.0,test,O=C(NCC1CC1)C1CCCN(CC(=O)N2CCCC(C(F)(F)F)C2)C1 +531991,O=C(NCC1CC1)C1CCCN(CC(=O)N2CCCC(C(F)(F)F)C2)C1,376.22064,[M+H]+,20.0,test,O=C(NCC1CC1)C1CCCN(CC(=O)N2CCCC(C(F)(F)F)C2)C1 +531992,O=C(NCC1CC1)C1CCCN(CC(=O)N2CCCC(C(F)(F)F)C2)C1,376.22064,[M+H]+,45.0,test,O=C(NCC1CC1)C1CCCN(CC(=O)N2CCCC(C(F)(F)F)C2)C1 +531993,O=C(NCC1CC1)C1CCCN(CC(=O)N2CCCC(C(F)(F)F)C2)C1,376.22064,[M+H]+,60.0,test,O=C(NCC1CC1)C1CCCN(CC(=O)N2CCCC(C(F)(F)F)C2)C1 +531994,O=C(NCC1CC1)C1CCCN(CC(=O)N2CCCC(C(F)(F)F)C2)C1,376.22064,[M+H]+,20.0,test,O=C(NCC1CC1)C1CCCN(CC(=O)N2CCCC(C(F)(F)F)C2)C1 +531995,O=C(NCC1CC1)C1CCCN(CC(=O)N2CCCC(C(F)(F)F)C2)C1,376.22064,[M+H]+,45.0,test,O=C(NCC1CC1)C1CCCN(CC(=O)N2CCCC(C(F)(F)F)C2)C1 +531996,CN=S1(=O)CCC2(CC1)CN(CC(C)c1ccccc1)CCO2,337.19442,[M+H]+,20.0,test,CN=S1(=O)CCC2(CC1)CN(CC(C)c1ccccc1)CCO2 +531997,CN=S1(=O)CCC2(CC1)CN(CC(C)c1ccccc1)CCO2,337.19442,[M+H]+,20.0,test,CN=S1(=O)CCC2(CC1)CN(CC(C)c1ccccc1)CCO2 +531998,CN=S1(=O)CCC2(CC1)CN(CC(C)c1ccccc1)CCO2,337.19442,[M+H]+,60.0,test,CN=S1(=O)CCC2(CC1)CN(CC(C)c1ccccc1)CCO2 +531999,CN=S1(=O)CCC2(CC1)CN(CC(C)c1ccccc1)CCO2,337.19442,[M+H]+,30.0,test,CN=S1(=O)CCC2(CC1)CN(CC(C)c1ccccc1)CCO2 +532000,CN=S1(=O)CCC2(CC1)CN(CC(C)c1ccccc1)CCO2,337.19442,[M+H]+,20.0,test,CN=S1(=O)CCC2(CC1)CN(CC(C)c1ccccc1)CCO2 +532001,CN=S1(=O)CCC2(CC1)CN(CC(C)c1ccccc1)CCO2,337.19442,[M+H]+,60.0,test,CN=S1(=O)CCC2(CC1)CN(CC(C)c1ccccc1)CCO2 +532002,CN=S1(=O)CCC2(CC1)CN(CC(C)c1ccccc1)CCO2,337.19442,[M+H]+,30.0,test,CN=S1(=O)CCC2(CC1)CN(CC(C)c1ccccc1)CCO2 +532003,CN=S1(=O)CCC2(CC1)CN(CC(C)c1ccccc1)CCO2,337.19442,[M+H]+,20.0,test,CN=S1(=O)CCC2(CC1)CN(CC(C)c1ccccc1)CCO2 +532004,COc1ccc(S(=O)(=O)NCCC(=O)NC2CCCCCCC2)cc1,367.1697,[M-H]-,20.0,test,COc1ccc(S(=O)(=O)NCCC(=O)NC2CCCCCCC2)cc1 +532005,COc1ccc(S(=O)(=O)NCCC(=O)NC2CCCCCCC2)cc1,367.1697,[M-H]-,20.0,test,COc1ccc(S(=O)(=O)NCCC(=O)NC2CCCCCCC2)cc1 +532006,COc1ccc(S(=O)(=O)NCCC(=O)NC2CCCCCCC2)cc1,367.1697,[M-H]-,60.0,test,COc1ccc(S(=O)(=O)NCCC(=O)NC2CCCCCCC2)cc1 +532007,COc1ccc(S(=O)(=O)NCCC(=O)NC2CCCCCCC2)cc1,367.1697,[M-H]-,20.0,test,COc1ccc(S(=O)(=O)NCCC(=O)NC2CCCCCCC2)cc1 +532008,COc1ccc(S(=O)(=O)NCCC(=O)NC2CCCCCCC2)cc1,367.1697,[M-H]-,45.0,test,COc1ccc(S(=O)(=O)NCCC(=O)NC2CCCCCCC2)cc1 +532009,COc1ccc(S(=O)(=O)NCCC(=O)NC2CCCCCCC2)cc1,367.1697,[M-H]-,60.0,test,COc1ccc(S(=O)(=O)NCCC(=O)NC2CCCCCCC2)cc1 +532010,COc1ccc(S(=O)(=O)NCCC(=O)NC2CCCCCCC2)cc1,367.1697,[M-H]-,20.0,test,COc1ccc(S(=O)(=O)NCCC(=O)NC2CCCCCCC2)cc1 +532011,COc1ccc(S(=O)(=O)NCCC(=O)NC2CCCCCCC2)cc1,367.1697,[M-H]-,45.0,test,COc1ccc(S(=O)(=O)NCCC(=O)NC2CCCCCCC2)cc1 +532012,COc1ccc(S(=O)(=O)NCCC(=O)NC2CCCCCCC2)cc1,403.14638,[M+Cl]-,20.0,test,COc1ccc(S(=O)(=O)NCCC(=O)NC2CCCCCCC2)cc1 +532013,COc1ccc(S(=O)(=O)NCCC(=O)NC2CCCCCCC2)cc1,403.14638,[M+Cl]-,20.0,test,COc1ccc(S(=O)(=O)NCCC(=O)NC2CCCCCCC2)cc1 +532014,COc1ccc(S(=O)(=O)NCCC(=O)NC2CCCCCCC2)cc1,403.14638,[M+Cl]-,60.0,test,COc1ccc(S(=O)(=O)NCCC(=O)NC2CCCCCCC2)cc1 +532015,COc1ccc(S(=O)(=O)NCCC(=O)NC2CCCCCCC2)cc1,403.14638,[M+Cl]-,15.0,test,COc1ccc(S(=O)(=O)NCCC(=O)NC2CCCCCCC2)cc1 +532016,COc1ccc(S(=O)(=O)NCCC(=O)NC2CCCCCCC2)cc1,403.14638,[M+Cl]-,20.0,test,COc1ccc(S(=O)(=O)NCCC(=O)NC2CCCCCCC2)cc1 +532017,COc1ccc(S(=O)(=O)NCCC(=O)NC2CCCCCCC2)cc1,413.17518,[M+FA]-,20.0,test,COc1ccc(S(=O)(=O)NCCC(=O)NC2CCCCCCC2)cc1 +532018,COc1ccc(S(=O)(=O)NCCC(=O)NC2CCCCCCC2)cc1,413.17518,[M+FA]-,20.0,test,COc1ccc(S(=O)(=O)NCCC(=O)NC2CCCCCCC2)cc1 +532019,COc1ccc(S(=O)(=O)NCCC(=O)NC2CCCCCCC2)cc1,413.17518,[M+FA]-,60.0,test,COc1ccc(S(=O)(=O)NCCC(=O)NC2CCCCCCC2)cc1 +532020,COc1ccc(S(=O)(=O)NCCC(=O)NC2CCCCCCC2)cc1,413.17518,[M+FA]-,30.0,test,COc1ccc(S(=O)(=O)NCCC(=O)NC2CCCCCCC2)cc1 +532021,COc1ccc(S(=O)(=O)NCCC(=O)NC2CCCCCCC2)cc1,413.17518,[M+FA]-,20.0,test,COc1ccc(S(=O)(=O)NCCC(=O)NC2CCCCCCC2)cc1 +532022,COc1ccc(S(=O)(=O)NCCC(=O)NC2CCCCCCC2)cc1,369.18425,[M+H]+,20.0,test,COc1ccc(S(=O)(=O)NCCC(=O)NC2CCCCCCC2)cc1 +532023,COc1ccc(S(=O)(=O)NCCC(=O)NC2CCCCCCC2)cc1,369.18425,[M+H]+,20.0,test,COc1ccc(S(=O)(=O)NCCC(=O)NC2CCCCCCC2)cc1 +532024,COc1ccc(S(=O)(=O)NCCC(=O)NC2CCCCCCC2)cc1,369.18425,[M+H]+,30.0,test,COc1ccc(S(=O)(=O)NCCC(=O)NC2CCCCCCC2)cc1 +532025,COc1ccc(S(=O)(=O)NCCC(=O)NC2CCCCCCC2)cc1,369.18425,[M+H]+,60.0,test,COc1ccc(S(=O)(=O)NCCC(=O)NC2CCCCCCC2)cc1 +532026,COc1ccc(S(=O)(=O)NCCC(=O)NC2CCCCCCC2)cc1,369.18425,[M+H]+,15.0,test,COc1ccc(S(=O)(=O)NCCC(=O)NC2CCCCCCC2)cc1 +532027,COc1ccc(S(=O)(=O)NCCC(=O)NC2CCCCCCC2)cc1,369.18425,[M+H]+,20.0,test,COc1ccc(S(=O)(=O)NCCC(=O)NC2CCCCCCC2)cc1 +532028,COc1ccc(S(=O)(=O)NCCC(=O)NC2CCCCCCC2)cc1,369.18425,[M+H]+,60.0,test,COc1ccc(S(=O)(=O)NCCC(=O)NC2CCCCCCC2)cc1 +532029,COc1ccc(S(=O)(=O)NCCC(=O)NC2CCCCCCC2)cc1,369.18425,[M+H]+,20.0,test,COc1ccc(S(=O)(=O)NCCC(=O)NC2CCCCCCC2)cc1 +532030,CC1(C)CCC(NC(=O)c2ccnn2C2CCCC2)(C(N)=O)CC1,331.21395,[M-H]-,20.0,test,CC1(C)CCC(NC(=O)c2ccnn2C2CCCC2)(C(N)=O)CC1 +532031,CC1(C)CCC(NC(=O)c2ccnn2C2CCCC2)(C(N)=O)CC1,331.21395,[M-H]-,20.0,test,CC1(C)CCC(NC(=O)c2ccnn2C2CCCC2)(C(N)=O)CC1 +532032,CC1(C)CCC(NC(=O)c2ccnn2C2CCCC2)(C(N)=O)CC1,331.21395,[M-H]-,60.0,test,CC1(C)CCC(NC(=O)c2ccnn2C2CCCC2)(C(N)=O)CC1 +532033,CC1(C)CCC(NC(=O)c2ccnn2C2CCCC2)(C(N)=O)CC1,331.21395,[M-H]-,20.0,test,CC1(C)CCC(NC(=O)c2ccnn2C2CCCC2)(C(N)=O)CC1 +532034,CC1(C)CCC(NC(=O)c2ccnn2C2CCCC2)(C(N)=O)CC1,331.21395,[M-H]-,45.0,test,CC1(C)CCC(NC(=O)c2ccnn2C2CCCC2)(C(N)=O)CC1 +532035,CC1(C)CCC(NC(=O)c2ccnn2C2CCCC2)(C(N)=O)CC1,331.21395,[M-H]-,60.0,test,CC1(C)CCC(NC(=O)c2ccnn2C2CCCC2)(C(N)=O)CC1 +532036,CC1(C)CCC(NC(=O)c2ccnn2C2CCCC2)(C(N)=O)CC1,331.21395,[M-H]-,20.0,test,CC1(C)CCC(NC(=O)c2ccnn2C2CCCC2)(C(N)=O)CC1 +532037,CC1(C)CCC(NC(=O)c2ccnn2C2CCCC2)(C(N)=O)CC1,331.21395,[M-H]-,45.0,test,CC1(C)CCC(NC(=O)c2ccnn2C2CCCC2)(C(N)=O)CC1 +532038,Cc1c(C(=O)NC2C3CCCC2CC(N)C3)c(=O)[nH]c(C(C)C)n1,331.21395,[M-H]-,20.0,test,Cc1nc(C(C)C)[nH]c(=O)c1C(=O)NC1C2CCCC1CC(N)C2 +532039,Cc1c(C(=O)NC2C3CCCC2CC(N)C3)c(=O)[nH]c(C(C)C)n1,331.21395,[M-H]-,20.0,test,Cc1nc(C(C)C)[nH]c(=O)c1C(=O)NC1C2CCCC1CC(N)C2 +532040,Cc1c(C(=O)NC2C3CCCC2CC(N)C3)c(=O)[nH]c(C(C)C)n1,331.21395,[M-H]-,60.0,test,Cc1nc(C(C)C)[nH]c(=O)c1C(=O)NC1C2CCCC1CC(N)C2 +532041,Cc1c(C(=O)NC2C3CCCC2CC(N)C3)c(=O)[nH]c(C(C)C)n1,331.21395,[M-H]-,20.0,test,Cc1nc(C(C)C)[nH]c(=O)c1C(=O)NC1C2CCCC1CC(N)C2 +532042,Cc1c(C(=O)NC2C3CCCC2CC(N)C3)c(=O)[nH]c(C(C)C)n1,331.21395,[M-H]-,60.0,test,Cc1nc(C(C)C)[nH]c(=O)c1C(=O)NC1C2CCCC1CC(N)C2 +532043,Cc1c(C(=O)NC2C3CCCC2CC(N)C3)c(=O)[nH]c(C(C)C)n1,331.21395,[M-H]-,20.0,test,Cc1nc(C(C)C)[nH]c(=O)c1C(=O)NC1C2CCCC1CC(N)C2 +532044,O=C(CCC1CCCCO1)N1CCN(c2n[nH]c(C3CC3)c2)CC1,333.2285,[M+H]+,20.0,test,O=C(CCC1CCCCO1)N1CCN(c2cc(C3CC3)[nH]n2)CC1 +532045,O=C(CCC1CCCCO1)N1CCN(c2n[nH]c(C3CC3)c2)CC1,333.2285,[M+H]+,20.0,test,O=C(CCC1CCCCO1)N1CCN(c2cc(C3CC3)[nH]n2)CC1 +532046,O=C(CCC1CCCCO1)N1CCN(c2n[nH]c(C3CC3)c2)CC1,333.2285,[M+H]+,60.0,test,O=C(CCC1CCCCO1)N1CCN(c2cc(C3CC3)[nH]n2)CC1 +532047,O=C(CCC1CCCCO1)N1CCN(c2n[nH]c(C3CC3)c2)CC1,333.2285,[M+H]+,30.0,test,O=C(CCC1CCCCO1)N1CCN(c2cc(C3CC3)[nH]n2)CC1 +532048,O=C(CCC1CCCCO1)N1CCN(c2n[nH]c(C3CC3)c2)CC1,333.2285,[M+H]+,20.0,test,O=C(CCC1CCCCO1)N1CCN(c2cc(C3CC3)[nH]n2)CC1 +532049,O=C(CCC1CCCCO1)N1CCN(c2n[nH]c(C3CC3)c2)CC1,333.2285,[M+H]+,60.0,test,O=C(CCC1CCCCO1)N1CCN(c2cc(C3CC3)[nH]n2)CC1 +532050,O=C(CCC1CCCCO1)N1CCN(c2n[nH]c(C3CC3)c2)CC1,333.2285,[M+H]+,30.0,test,O=C(CCC1CCCCO1)N1CCN(c2cc(C3CC3)[nH]n2)CC1 +532051,O=C(CCC1CCCCO1)N1CCN(c2n[nH]c(C3CC3)c2)CC1,333.2285,[M+H]+,20.0,test,O=C(CCC1CCCCO1)N1CCN(c2cc(C3CC3)[nH]n2)CC1 +532052,CC1(C)CCC(NC(=O)c2ccnn2C2CCCC2)(C(N)=O)CC1,333.2285,[M+H]+,20.0,test,CC1(C)CCC(NC(=O)c2ccnn2C2CCCC2)(C(N)=O)CC1 +532053,CC1(C)CCC(NC(=O)c2ccnn2C2CCCC2)(C(N)=O)CC1,333.2285,[M+H]+,20.0,test,CC1(C)CCC(NC(=O)c2ccnn2C2CCCC2)(C(N)=O)CC1 +532054,CC1(C)CCC(NC(=O)c2ccnn2C2CCCC2)(C(N)=O)CC1,333.2285,[M+H]+,60.0,test,CC1(C)CCC(NC(=O)c2ccnn2C2CCCC2)(C(N)=O)CC1 +532055,CC1(C)CCC(NC(=O)c2ccnn2C2CCCC2)(C(N)=O)CC1,333.2285,[M+H]+,30.0,test,CC1(C)CCC(NC(=O)c2ccnn2C2CCCC2)(C(N)=O)CC1 +532056,CC1(C)CCC(NC(=O)c2ccnn2C2CCCC2)(C(N)=O)CC1,333.2285,[M+H]+,20.0,test,CC1(C)CCC(NC(=O)c2ccnn2C2CCCC2)(C(N)=O)CC1 +532057,CC1(C)CCC(NC(=O)c2ccnn2C2CCCC2)(C(N)=O)CC1,333.2285,[M+H]+,60.0,test,CC1(C)CCC(NC(=O)c2ccnn2C2CCCC2)(C(N)=O)CC1 +532058,CC1(C)CCC(NC(=O)c2ccnn2C2CCCC2)(C(N)=O)CC1,333.2285,[M+H]+,30.0,test,CC1(C)CCC(NC(=O)c2ccnn2C2CCCC2)(C(N)=O)CC1 +532059,CC1(C)CCC(NC(=O)c2ccnn2C2CCCC2)(C(N)=O)CC1,333.2285,[M+H]+,20.0,test,CC1(C)CCC(NC(=O)c2ccnn2C2CCCC2)(C(N)=O)CC1 +532060,Cc1nc(CCN2CCN(C(=O)CN3CCOCC3)CC2)ccc1,333.2285,[M+H]+,20.0,test,Cc1cccc(CCN2CCN(C(=O)CN3CCOCC3)CC2)n1 +532061,Cc1nc(CCN2CCN(C(=O)CN3CCOCC3)CC2)ccc1,333.2285,[M+H]+,20.0,test,Cc1cccc(CCN2CCN(C(=O)CN3CCOCC3)CC2)n1 +532062,Cc1nc(CCN2CCN(C(=O)CN3CCOCC3)CC2)ccc1,333.2285,[M+H]+,60.0,test,Cc1cccc(CCN2CCN(C(=O)CN3CCOCC3)CC2)n1 +532063,Cc1nc(CCN2CCN(C(=O)CN3CCOCC3)CC2)ccc1,333.2285,[M+H]+,30.0,test,Cc1cccc(CCN2CCN(C(=O)CN3CCOCC3)CC2)n1 +532064,Cc1nc(CCN2CCN(C(=O)CN3CCOCC3)CC2)ccc1,333.2285,[M+H]+,20.0,test,Cc1cccc(CCN2CCN(C(=O)CN3CCOCC3)CC2)n1 +532065,Cc1nc(CCN2CCN(C(=O)CN3CCOCC3)CC2)ccc1,333.2285,[M+H]+,60.0,test,Cc1cccc(CCN2CCN(C(=O)CN3CCOCC3)CC2)n1 +532066,Cc1nc(CCN2CCN(C(=O)CN3CCOCC3)CC2)ccc1,333.2285,[M+H]+,30.0,test,Cc1cccc(CCN2CCN(C(=O)CN3CCOCC3)CC2)n1 +532067,Cc1nc(CCN2CCN(C(=O)CN3CCOCC3)CC2)ccc1,333.2285,[M+H]+,20.0,test,Cc1cccc(CCN2CCN(C(=O)CN3CCOCC3)CC2)n1 +532068,CC1CCN(c2ncc(CNC(=O)N3CCC(O)CC3)cc2)CC1,333.2285,[M+H]+,20.0,test,CC1CCN(c2ccc(CNC(=O)N3CCC(O)CC3)cn2)CC1 +532069,CC1CCN(c2ncc(CNC(=O)N3CCC(O)CC3)cc2)CC1,333.2285,[M+H]+,20.0,test,CC1CCN(c2ccc(CNC(=O)N3CCC(O)CC3)cn2)CC1 +532070,CC1CCN(c2ncc(CNC(=O)N3CCC(O)CC3)cc2)CC1,333.2285,[M+H]+,30.0,test,CC1CCN(c2ccc(CNC(=O)N3CCC(O)CC3)cn2)CC1 +532071,CC1CCN(c2ncc(CNC(=O)N3CCC(O)CC3)cc2)CC1,333.2285,[M+H]+,60.0,test,CC1CCN(c2ccc(CNC(=O)N3CCC(O)CC3)cn2)CC1 +532072,CC1CCN(c2ncc(CNC(=O)N3CCC(O)CC3)cc2)CC1,333.2285,[M+H]+,20.0,test,CC1CCN(c2ccc(CNC(=O)N3CCC(O)CC3)cn2)CC1 +532073,CC1CCN(c2ncc(CNC(=O)N3CCC(O)CC3)cc2)CC1,333.2285,[M+H]+,45.0,test,CC1CCN(c2ccc(CNC(=O)N3CCC(O)CC3)cn2)CC1 +532074,CC1CCN(c2ncc(CNC(=O)N3CCC(O)CC3)cc2)CC1,333.2285,[M+H]+,60.0,test,CC1CCN(c2ccc(CNC(=O)N3CCC(O)CC3)cn2)CC1 +532075,CC1CCN(c2ncc(CNC(=O)N3CCC(O)CC3)cc2)CC1,333.2285,[M+H]+,20.0,test,CC1CCN(c2ccc(CNC(=O)N3CCC(O)CC3)cn2)CC1 +532076,CN1CCN(c2cccc(C(=O)NCC3(C)CCCCO3)n2)CC1,333.2285,[M+H]+,20.0,test,CN1CCN(c2cccc(C(=O)NCC3(C)CCCCO3)n2)CC1 +532077,CN1CCN(c2cccc(C(=O)NCC3(C)CCCCO3)n2)CC1,333.2285,[M+H]+,20.0,test,CN1CCN(c2cccc(C(=O)NCC3(C)CCCCO3)n2)CC1 +532078,CN1CCN(c2cccc(C(=O)NCC3(C)CCCCO3)n2)CC1,333.2285,[M+H]+,60.0,test,CN1CCN(c2cccc(C(=O)NCC3(C)CCCCO3)n2)CC1 +532079,CN1CCN(c2cccc(C(=O)NCC3(C)CCCCO3)n2)CC1,333.2285,[M+H]+,20.0,test,CN1CCN(c2cccc(C(=O)NCC3(C)CCCCO3)n2)CC1 +532080,CN1CCN(c2cccc(C(=O)NCC3(C)CCCCO3)n2)CC1,333.2285,[M+H]+,45.0,test,CN1CCN(c2cccc(C(=O)NCC3(C)CCCCO3)n2)CC1 +532081,CN1CCN(c2cccc(C(=O)NCC3(C)CCCCO3)n2)CC1,333.2285,[M+H]+,60.0,test,CN1CCN(c2cccc(C(=O)NCC3(C)CCCCO3)n2)CC1 +532082,CN1CCN(c2cccc(C(=O)NCC3(C)CCCCO3)n2)CC1,333.2285,[M+H]+,20.0,test,CN1CCN(c2cccc(C(=O)NCC3(C)CCCCO3)n2)CC1 +532083,CN1CCN(c2cccc(C(=O)NCC3(C)CCCCO3)n2)CC1,333.2285,[M+H]+,45.0,test,CN1CCN(c2cccc(C(=O)NCC3(C)CCCCO3)n2)CC1 +532084,CC1CN(C(=O)c2nn(C)c3c2CCCC3)CC1N1CCOCC1,333.2285,[M+H]+,20.0,test,CC1CN(C(=O)c2nn(C)c3c2CCCC3)CC1N1CCOCC1 +532085,CC1CN(C(=O)c2nn(C)c3c2CCCC3)CC1N1CCOCC1,333.2285,[M+H]+,20.0,test,CC1CN(C(=O)c2nn(C)c3c2CCCC3)CC1N1CCOCC1 +532086,CC1CN(C(=O)c2nn(C)c3c2CCCC3)CC1N1CCOCC1,333.2285,[M+H]+,60.0,test,CC1CN(C(=O)c2nn(C)c3c2CCCC3)CC1N1CCOCC1 +532087,CC1CN(C(=O)c2nn(C)c3c2CCCC3)CC1N1CCOCC1,333.2285,[M+H]+,30.0,test,CC1CN(C(=O)c2nn(C)c3c2CCCC3)CC1N1CCOCC1 +532088,CC1CN(C(=O)c2nn(C)c3c2CCCC3)CC1N1CCOCC1,333.2285,[M+H]+,20.0,test,CC1CN(C(=O)c2nn(C)c3c2CCCC3)CC1N1CCOCC1 +532089,CC1CN(C(=O)c2nn(C)c3c2CCCC3)CC1N1CCOCC1,333.2285,[M+H]+,60.0,test,CC1CN(C(=O)c2nn(C)c3c2CCCC3)CC1N1CCOCC1 +532090,CC1CN(C(=O)c2nn(C)c3c2CCCC3)CC1N1CCOCC1,333.2285,[M+H]+,30.0,test,CC1CN(C(=O)c2nn(C)c3c2CCCC3)CC1N1CCOCC1 +532091,CC1CN(C(=O)c2nn(C)c3c2CCCC3)CC1N1CCOCC1,333.2285,[M+H]+,20.0,test,CC1CN(C(=O)c2nn(C)c3c2CCCC3)CC1N1CCOCC1 +532092,Cc1c(C(=O)NC2C3CCCC2CC(N)C3)c(=O)[nH]c(C(C)C)n1,333.2285,[M+H]+,20.0,test,Cc1nc(C(C)C)[nH]c(=O)c1C(=O)NC1C2CCCC1CC(N)C2 +532093,Cc1c(C(=O)NC2C3CCCC2CC(N)C3)c(=O)[nH]c(C(C)C)n1,333.2285,[M+H]+,20.0,test,Cc1nc(C(C)C)[nH]c(=O)c1C(=O)NC1C2CCCC1CC(N)C2 +532094,Cc1c(C(=O)NC2C3CCCC2CC(N)C3)c(=O)[nH]c(C(C)C)n1,333.2285,[M+H]+,60.0,test,Cc1nc(C(C)C)[nH]c(=O)c1C(=O)NC1C2CCCC1CC(N)C2 +532095,Cc1c(C(=O)NC2C3CCCC2CC(N)C3)c(=O)[nH]c(C(C)C)n1,333.2285,[M+H]+,30.0,test,Cc1nc(C(C)C)[nH]c(=O)c1C(=O)NC1C2CCCC1CC(N)C2 +532096,Cc1c(C(=O)NC2C3CCCC2CC(N)C3)c(=O)[nH]c(C(C)C)n1,333.2285,[M+H]+,20.0,test,Cc1nc(C(C)C)[nH]c(=O)c1C(=O)NC1C2CCCC1CC(N)C2 +532097,CC(NC(=O)CC(C)(C)C)C(=O)N1CCN(c2ccccn2)CC1,333.2285,[M+H]+,20.0,test,CC(NC(=O)CC(C)(C)C)C(=O)N1CCN(c2ccccn2)CC1 +532098,CC(NC(=O)CC(C)(C)C)C(=O)N1CCN(c2ccccn2)CC1,333.2285,[M+H]+,20.0,test,CC(NC(=O)CC(C)(C)C)C(=O)N1CCN(c2ccccn2)CC1 +532099,CC(NC(=O)CC(C)(C)C)C(=O)N1CCN(c2ccccn2)CC1,333.2285,[M+H]+,60.0,test,CC(NC(=O)CC(C)(C)C)C(=O)N1CCN(c2ccccn2)CC1 +532100,CC(NC(=O)CC(C)(C)C)C(=O)N1CCN(c2ccccn2)CC1,333.2285,[M+H]+,30.0,test,CC(NC(=O)CC(C)(C)C)C(=O)N1CCN(c2ccccn2)CC1 +532101,CC(NC(=O)CC(C)(C)C)C(=O)N1CCN(c2ccccn2)CC1,333.2285,[M+H]+,20.0,test,CC(NC(=O)CC(C)(C)C)C(=O)N1CCN(c2ccccn2)CC1 +532102,CC(NC(=O)CC(C)(C)C)C(=O)N1CCN(c2ccccn2)CC1,333.2285,[M+H]+,30.0,test,CC(NC(=O)CC(C)(C)C)C(=O)N1CCN(c2ccccn2)CC1 +532103,CC(NC(=O)CC(C)(C)C)C(=O)N1CCN(c2ccccn2)CC1,333.2285,[M+H]+,20.0,test,CC(NC(=O)CC(C)(C)C)C(=O)N1CCN(c2ccccn2)CC1 +532104,CC(NC(=O)CC(C)(C)C)C(=O)N1CCN(c2ccccn2)CC1,333.2285,[M+H]+,60.0,test,CC(NC(=O)CC(C)(C)C)C(=O)N1CCN(c2ccccn2)CC1 +532105,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)N3CCCCCC3)CC2)cc1,443.14284,[M-H]-,20.0,test,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)N3CCCCCC3)CC2)cc1 +532106,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)N3CCCCCC3)CC2)cc1,443.14284,[M-H]-,20.0,test,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)N3CCCCCC3)CC2)cc1 +532107,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)N3CCCCCC3)CC2)cc1,443.14284,[M-H]-,60.0,test,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)N3CCCCCC3)CC2)cc1 +532108,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)N3CCCCCC3)CC2)cc1,443.14284,[M-H]-,60.0,test,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)N3CCCCCC3)CC2)cc1 +532109,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)N3CCCCCC3)CC2)cc1,479.11951,[M+Cl]-,20.0,test,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)N3CCCCCC3)CC2)cc1 +532110,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)N3CCCCCC3)CC2)cc1,479.11951,[M+Cl]-,20.0,test,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)N3CCCCCC3)CC2)cc1 +532111,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)N3CCCCCC3)CC2)cc1,479.11951,[M+Cl]-,60.0,test,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)N3CCCCCC3)CC2)cc1 +532112,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)N3CCCCCC3)CC2)cc1,479.11951,[M+Cl]-,30.0,test,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)N3CCCCCC3)CC2)cc1 +532113,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)N3CCCCCC3)CC2)cc1,479.11951,[M+Cl]-,20.0,test,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)N3CCCCCC3)CC2)cc1 +532114,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)N3CCCCCC3)CC2)cc1,489.14831,[M+FA]-,20.0,test,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)N3CCCCCC3)CC2)cc1 +532115,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)N3CCCCCC3)CC2)cc1,489.14831,[M+FA]-,20.0,test,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)N3CCCCCC3)CC2)cc1 +532116,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)N3CCCCCC3)CC2)cc1,489.14831,[M+FA]-,60.0,test,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)N3CCCCCC3)CC2)cc1 +532117,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)N3CCCCCC3)CC2)cc1,489.14831,[M+FA]-,15.0,test,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)N3CCCCCC3)CC2)cc1 +532118,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)N3CCCCCC3)CC2)cc1,489.14831,[M+FA]-,20.0,test,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)N3CCCCCC3)CC2)cc1 +532119,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)N3CCCCCC3)CC2)cc1,445.15739,[M+H]+,20.0,test,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)N3CCCCCC3)CC2)cc1 +532120,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)N3CCCCCC3)CC2)cc1,445.15739,[M+H]+,20.0,test,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)N3CCCCCC3)CC2)cc1 +532121,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)N3CCCCCC3)CC2)cc1,445.15739,[M+H]+,60.0,test,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)N3CCCCCC3)CC2)cc1 +532122,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)N3CCCCCC3)CC2)cc1,445.15739,[M+H]+,30.0,test,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)N3CCCCCC3)CC2)cc1 +532123,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)N3CCCCCC3)CC2)cc1,445.15739,[M+H]+,20.0,test,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)N3CCCCCC3)CC2)cc1 +532124,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1CC(OC)O[C@@H]2C,465.16136,[M+FA]-,20.0,test,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1CC(OC)O[C@@H]2C +532125,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1CC(OC)O[C@@H]2C,465.16136,[M+FA]-,20.0,test,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1CC(OC)O[C@@H]2C +532126,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1CC(OC)O[C@@H]2C,465.16136,[M+FA]-,60.0,test,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1CC(OC)O[C@@H]2C +532127,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1CC(OC)O[C@@H]2C,465.16136,[M+FA]-,15.0,test,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1CC(OC)O[C@@H]2C +532128,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1CC(OC)O[C@@H]2C,465.16136,[M+FA]-,20.0,test,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1CC(OC)O[C@@H]2C +532129,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1CC(OC)O[C@@H]2C,465.16136,[M+FA]-,60.0,test,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1CC(OC)O[C@@H]2C +532130,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1CC(OC)O[C@@H]2C,465.16136,[M+FA]-,15.0,test,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1CC(OC)O[C@@H]2C +532131,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1CC(OC)O[C@@H]2C,465.16136,[M+FA]-,20.0,test,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1CC(OC)O[C@@H]2C +532132,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1CC(OC)O[C@@H]2C,438.19698,[M+NH4]+,20.0,test,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1CC(OC)O[C@@H]2C +532133,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1CC(OC)O[C@@H]2C,438.19698,[M+NH4]+,20.0,test,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1CC(OC)O[C@@H]2C +532134,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1CC(OC)O[C@@H]2C,438.19698,[M+NH4]+,60.0,test,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1CC(OC)O[C@@H]2C +532135,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1CC(OC)O[C@@H]2C,438.19698,[M+NH4]+,15.0,test,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1CC(OC)O[C@@H]2C +532136,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1CC(OC)O[C@@H]2C,438.19698,[M+NH4]+,20.0,test,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1CC(OC)O[C@@H]2C +532137,Cc1ccc(C(CNC(=O)C2CCCN(C)C2)N(C)C)cc1,304.23834,[M+H]+,20.0,test,Cc1ccc(C(CNC(=O)C2CCCN(C)C2)N(C)C)cc1 +532138,Cc1ccc(C(CNC(=O)C2CCCN(C)C2)N(C)C)cc1,304.23834,[M+H]+,20.0,test,Cc1ccc(C(CNC(=O)C2CCCN(C)C2)N(C)C)cc1 +532139,Cc1ccc(C(CNC(=O)C2CCCN(C)C2)N(C)C)cc1,304.23834,[M+H]+,60.0,test,Cc1ccc(C(CNC(=O)C2CCCN(C)C2)N(C)C)cc1 +532140,Cc1ccc(C(CNC(=O)C2CCCN(C)C2)N(C)C)cc1,304.23834,[M+H]+,30.0,test,Cc1ccc(C(CNC(=O)C2CCCN(C)C2)N(C)C)cc1 +532141,Cc1ccc(C(CNC(=O)C2CCCN(C)C2)N(C)C)cc1,304.23834,[M+H]+,20.0,test,Cc1ccc(C(CNC(=O)C2CCCN(C)C2)N(C)C)cc1 +532142,Cc1ccc(C(CNC(=O)C2CCCN(C)C2)N(C)C)cc1,304.23834,[M+H]+,60.0,test,Cc1ccc(C(CNC(=O)C2CCCN(C)C2)N(C)C)cc1 +532143,Cc1ccc(C(CNC(=O)C2CCCN(C)C2)N(C)C)cc1,304.23834,[M+H]+,30.0,test,Cc1ccc(C(CNC(=O)C2CCCN(C)C2)N(C)C)cc1 +532144,Cc1ccc(C(CNC(=O)C2CCCN(C)C2)N(C)C)cc1,304.23834,[M+H]+,20.0,test,Cc1ccc(C(CNC(=O)C2CCCN(C)C2)N(C)C)cc1 +532145,CCCCc1ccc(NC(=S)NCCCN2CCOCC2)cc1,334.19586,[M-H]-,20.0,test,CCCCc1ccc(NC(=S)NCCCN2CCOCC2)cc1 +532146,CCCCc1ccc(NC(=S)NCCCN2CCOCC2)cc1,334.19586,[M-H]-,20.0,test,CCCCc1ccc(NC(=S)NCCCN2CCOCC2)cc1 +532147,CCCCc1ccc(NC(=S)NCCCN2CCOCC2)cc1,334.19586,[M-H]-,60.0,test,CCCCc1ccc(NC(=S)NCCCN2CCOCC2)cc1 +532148,CCCCc1ccc(NC(=S)NCCCN2CCOCC2)cc1,334.19586,[M-H]-,30.0,test,CCCCc1ccc(NC(=S)NCCCN2CCOCC2)cc1 +532149,CCCCc1ccc(NC(=S)NCCCN2CCOCC2)cc1,334.19586,[M-H]-,20.0,test,CCCCc1ccc(NC(=S)NCCCN2CCOCC2)cc1 +532150,CCCCc1ccc(NC(=S)NCCCN2CCOCC2)cc1,334.19586,[M-H]-,20.0,test,CCCCc1ccc(NC(=S)NCCCN2CCOCC2)cc1 +532151,CCCCc1ccc(NC(=S)NCCCN2CCOCC2)cc1,334.19586,[M-H]-,30.0,test,CCCCc1ccc(NC(=S)NCCCN2CCOCC2)cc1 +532152,CCCCc1ccc(NC(=S)NCCCN2CCOCC2)cc1,334.19586,[M-H]-,60.0,test,CCCCc1ccc(NC(=S)NCCCN2CCOCC2)cc1 +532153,CCCCc1ccc(NC(=S)NCCCN2CCOCC2)cc1,380.20134,[M+FA]-,20.0,test,CCCCc1ccc(NC(=S)NCCCN2CCOCC2)cc1 +532154,CCCCc1ccc(NC(=S)NCCCN2CCOCC2)cc1,380.20134,[M+FA]-,20.0,test,CCCCc1ccc(NC(=S)NCCCN2CCOCC2)cc1 +532155,CCCCc1ccc(NC(=S)NCCCN2CCOCC2)cc1,380.20134,[M+FA]-,60.0,test,CCCCc1ccc(NC(=S)NCCCN2CCOCC2)cc1 +532156,CCCCc1ccc(NC(=S)NCCCN2CCOCC2)cc1,380.20134,[M+FA]-,15.0,test,CCCCc1ccc(NC(=S)NCCCN2CCOCC2)cc1 +532157,CCCCc1ccc(NC(=S)NCCCN2CCOCC2)cc1,380.20134,[M+FA]-,20.0,test,CCCCc1ccc(NC(=S)NCCCN2CCOCC2)cc1 +532158,CCCCc1ccc(NC(=S)NCCCN2CCOCC2)cc1,336.21041,[M+H]+,20.0,test,CCCCc1ccc(NC(=S)NCCCN2CCOCC2)cc1 +532159,CCCCc1ccc(NC(=S)NCCCN2CCOCC2)cc1,336.21041,[M+H]+,20.0,test,CCCCc1ccc(NC(=S)NCCCN2CCOCC2)cc1 +532160,CCCCc1ccc(NC(=S)NCCCN2CCOCC2)cc1,336.21041,[M+H]+,60.0,test,CCCCc1ccc(NC(=S)NCCCN2CCOCC2)cc1 +532161,CCCCc1ccc(NC(=S)NCCCN2CCOCC2)cc1,336.21041,[M+H]+,30.0,test,CCCCc1ccc(NC(=S)NCCCN2CCOCC2)cc1 +532162,CCCCc1ccc(NC(=S)NCCCN2CCOCC2)cc1,336.21041,[M+H]+,20.0,test,CCCCc1ccc(NC(=S)NCCCN2CCOCC2)cc1 +532163,Cc1c(CN2CCCCC2)c(CN2CCCCC2)c(C)s1,307.22025,[M+H]+,20.0,test,Cc1sc(C)c(CN2CCCCC2)c1CN1CCCCC1 +532164,Cc1c(CN2CCCCC2)c(CN2CCCCC2)c(C)s1,307.22025,[M+H]+,20.0,test,Cc1sc(C)c(CN2CCCCC2)c1CN1CCCCC1 +532165,Cc1c(CN2CCCCC2)c(CN2CCCCC2)c(C)s1,307.22025,[M+H]+,60.0,test,Cc1sc(C)c(CN2CCCCC2)c1CN1CCCCC1 +532166,Cc1c(CN2CCCCC2)c(CN2CCCCC2)c(C)s1,307.22025,[M+H]+,30.0,test,Cc1sc(C)c(CN2CCCCC2)c1CN1CCCCC1 +532167,Cc1c(CN2CCCCC2)c(CN2CCCCC2)c(C)s1,307.22025,[M+H]+,20.0,test,Cc1sc(C)c(CN2CCCCC2)c1CN1CCCCC1 +532168,Cc1c(CN2CCCCC2)c(CN2CCCCC2)c(C)s1,307.22025,[M+H]+,60.0,test,Cc1sc(C)c(CN2CCCCC2)c1CN1CCCCC1 +532169,Cc1c(CN2CCCCC2)c(CN2CCCCC2)c(C)s1,307.22025,[M+H]+,30.0,test,Cc1sc(C)c(CN2CCCCC2)c1CN1CCCCC1 +532170,Cc1c(CN2CCCCC2)c(CN2CCCCC2)c(C)s1,307.22025,[M+H]+,20.0,test,Cc1sc(C)c(CN2CCCCC2)c1CN1CCCCC1 +532171,Cc1sc(C)c(CN2CCCCC2)c1CN1CCCCC1,307.22025,[M+H]+,20.0,test,Cc1sc(C)c(CN2CCCCC2)c1CN1CCCCC1 +532172,Cc1sc(C)c(CN2CCCCC2)c1CN1CCCCC1,307.22025,[M+H]+,20.0,test,Cc1sc(C)c(CN2CCCCC2)c1CN1CCCCC1 +532173,Cc1sc(C)c(CN2CCCCC2)c1CN1CCCCC1,307.22025,[M+H]+,60.0,test,Cc1sc(C)c(CN2CCCCC2)c1CN1CCCCC1 +532174,Cc1sc(C)c(CN2CCCCC2)c1CN1CCCCC1,307.22025,[M+H]+,30.0,test,Cc1sc(C)c(CN2CCCCC2)c1CN1CCCCC1 +532175,Cc1sc(C)c(CN2CCCCC2)c1CN1CCCCC1,307.22025,[M+H]+,20.0,test,Cc1sc(C)c(CN2CCCCC2)c1CN1CCCCC1 +532176,Cc1sc(C)c(CN2CCCCC2)c1CN1CCCCC1,307.22025,[M+H]+,60.0,test,Cc1sc(C)c(CN2CCCCC2)c1CN1CCCCC1 +532177,Cc1sc(C)c(CN2CCCCC2)c1CN1CCCCC1,307.22025,[M+H]+,30.0,test,Cc1sc(C)c(CN2CCCCC2)c1CN1CCCCC1 +532178,Cc1sc(C)c(CN2CCCCC2)c1CN1CCCCC1,307.22025,[M+H]+,20.0,test,Cc1sc(C)c(CN2CCCCC2)c1CN1CCCCC1 +532179,CC(C)C(NC=O)C(=O)OCC(O)C(O)C(O)C(O)COC(=O)C(NC=O)C(C)C,471.1751,[M+Cl]-,30.0,test,CC(C)C(NC=O)C(=O)OCC(O)C(O)C(O)C(O)COC(=O)C(NC=O)C(C)C +532180,CC(C)C(NC=O)C(=O)OCC(O)C(O)C(O)C(O)COC(=O)C(NC=O)C(C)C,471.1751,[M+Cl]-,30.0,test,CC(C)C(NC=O)C(=O)OCC(O)C(O)C(O)C(O)COC(=O)C(NC=O)C(C)C +532181,CC(C)C(NC=O)C(=O)OCC(O)C(O)C(O)C(O)COC(=O)C(NC=O)C(C)C,471.1751,[M+Cl]-,20.0,test,CC(C)C(NC=O)C(=O)OCC(O)C(O)C(O)C(O)COC(=O)C(NC=O)C(C)C +532182,CC(C)C(NC=O)C(=O)OCC(O)C(O)C(O)C(O)COC(=O)C(NC=O)C(C)C,471.1751,[M+Cl]-,60.0,test,CC(C)C(NC=O)C(=O)OCC(O)C(O)C(O)C(O)COC(=O)C(NC=O)C(C)C +532183,CC(C)C(NC=O)C(=O)OCC(O)C(O)C(O)C(O)COC(=O)C(NC=O)C(C)C,471.1751,[M+Cl]-,30.0,test,CC(C)C(NC=O)C(=O)OCC(O)C(O)C(O)C(O)COC(=O)C(NC=O)C(C)C +532184,CC(C)C(NC=O)C(=O)OCC(O)C(O)C(O)C(O)COC(=O)C(NC=O)C(C)C,481.2039,[M+FA]-,20.0,test,CC(C)C(NC=O)C(=O)OCC(O)C(O)C(O)C(O)COC(=O)C(NC=O)C(C)C +532185,CC(C)C(NC=O)C(=O)OCC(O)C(O)C(O)C(O)COC(=O)C(NC=O)C(C)C,481.2039,[M+FA]-,20.0,test,CC(C)C(NC=O)C(=O)OCC(O)C(O)C(O)C(O)COC(=O)C(NC=O)C(C)C +532186,CC(C)C(NC=O)C(=O)OCC(O)C(O)C(O)C(O)COC(=O)C(NC=O)C(C)C,481.2039,[M+FA]-,60.0,test,CC(C)C(NC=O)C(=O)OCC(O)C(O)C(O)C(O)COC(=O)C(NC=O)C(C)C +532187,CC(C)C(NC=O)C(=O)OCC(O)C(O)C(O)C(O)COC(=O)C(NC=O)C(C)C,481.2039,[M+FA]-,15.0,test,CC(C)C(NC=O)C(=O)OCC(O)C(O)C(O)C(O)COC(=O)C(NC=O)C(C)C +532188,CC(C)C(NC=O)C(=O)OCC(O)C(O)C(O)C(O)COC(=O)C(NC=O)C(C)C,481.2039,[M+FA]-,20.0,test,CC(C)C(NC=O)C(=O)OCC(O)C(O)C(O)C(O)COC(=O)C(NC=O)C(C)C +532189,CC(C)C(NC=O)C(=O)OCC(O)C(O)C(O)C(O)COC(=O)C(NC=O)C(C)C,401.19185,[M+H-2H2O]+,20.0,test,CC(C)C(NC=O)C(=O)OCC(O)C(O)C(O)C(O)COC(=O)C(NC=O)C(C)C +532190,CC(C)C(NC=O)C(=O)OCC(O)C(O)C(O)C(O)COC(=O)C(NC=O)C(C)C,401.19185,[M+H-2H2O]+,20.0,test,CC(C)C(NC=O)C(=O)OCC(O)C(O)C(O)C(O)COC(=O)C(NC=O)C(C)C +532191,CC(C)C(NC=O)C(=O)OCC(O)C(O)C(O)C(O)COC(=O)C(NC=O)C(C)C,401.19185,[M+H-2H2O]+,60.0,test,CC(C)C(NC=O)C(=O)OCC(O)C(O)C(O)C(O)COC(=O)C(NC=O)C(C)C +532192,CC(C)C(NC=O)C(=O)OCC(O)C(O)C(O)C(O)COC(=O)C(NC=O)C(C)C,401.19185,[M+H-2H2O]+,30.0,test,CC(C)C(NC=O)C(=O)OCC(O)C(O)C(O)C(O)COC(=O)C(NC=O)C(C)C +532193,CC(C)C(NC=O)C(=O)OCC(O)C(O)C(O)C(O)COC(=O)C(NC=O)C(C)C,401.19185,[M+H-2H2O]+,20.0,test,CC(C)C(NC=O)C(=O)OCC(O)C(O)C(O)C(O)COC(=O)C(NC=O)C(C)C +532194,CC(C)C(NC=O)C(=O)OCC(O)C(O)C(O)C(O)COC(=O)C(NC=O)C(C)C,419.20241,[M+H-H2O]+,20.0,test,CC(C)C(NC=O)C(=O)OCC(O)C(O)C(O)C(O)COC(=O)C(NC=O)C(C)C +532195,CC(C)C(NC=O)C(=O)OCC(O)C(O)C(O)C(O)COC(=O)C(NC=O)C(C)C,419.20241,[M+H-H2O]+,20.0,test,CC(C)C(NC=O)C(=O)OCC(O)C(O)C(O)C(O)COC(=O)C(NC=O)C(C)C +532196,CC(C)C(NC=O)C(=O)OCC(O)C(O)C(O)C(O)COC(=O)C(NC=O)C(C)C,419.20241,[M+H-H2O]+,60.0,test,CC(C)C(NC=O)C(=O)OCC(O)C(O)C(O)C(O)COC(=O)C(NC=O)C(C)C +532197,CC(C)C(NC=O)C(=O)OCC(O)C(O)C(O)C(O)COC(=O)C(NC=O)C(C)C,419.20241,[M+H-H2O]+,15.0,test,CC(C)C(NC=O)C(=O)OCC(O)C(O)C(O)C(O)COC(=O)C(NC=O)C(C)C +532198,CC(C)C(NC=O)C(=O)OCC(O)C(O)C(O)C(O)COC(=O)C(NC=O)C(C)C,419.20241,[M+H-H2O]+,20.0,test,CC(C)C(NC=O)C(=O)OCC(O)C(O)C(O)C(O)COC(=O)C(NC=O)C(C)C +532199,CC(C)C(NC=O)C(=O)OCC(O)C(O)C(O)C(O)COC(=O)C(NC=O)C(C)C,437.21297,[M+H]+,20.0,test,CC(C)C(NC=O)C(=O)OCC(O)C(O)C(O)C(O)COC(=O)C(NC=O)C(C)C +532200,CC(C)C(NC=O)C(=O)OCC(O)C(O)C(O)C(O)COC(=O)C(NC=O)C(C)C,437.21297,[M+H]+,20.0,test,CC(C)C(NC=O)C(=O)OCC(O)C(O)C(O)C(O)COC(=O)C(NC=O)C(C)C +532201,CC(C)C(NC=O)C(=O)OCC(O)C(O)C(O)C(O)COC(=O)C(NC=O)C(C)C,437.21297,[M+H]+,60.0,test,CC(C)C(NC=O)C(=O)OCC(O)C(O)C(O)C(O)COC(=O)C(NC=O)C(C)C +532202,CC(C)C(NC=O)C(=O)OCC(O)C(O)C(O)C(O)COC(=O)C(NC=O)C(C)C,437.21297,[M+H]+,15.0,test,CC(C)C(NC=O)C(=O)OCC(O)C(O)C(O)C(O)COC(=O)C(NC=O)C(C)C +532203,CC(C)C(NC=O)C(=O)OCC(O)C(O)C(O)C(O)COC(=O)C(NC=O)C(C)C,437.21297,[M+H]+,20.0,test,CC(C)C(NC=O)C(=O)OCC(O)C(O)C(O)C(O)COC(=O)C(NC=O)C(C)C +532204,CC(C)C(NC=O)C(=O)OCC(O)C(O)C(O)C(O)COC(=O)C(NC=O)C(C)C,454.23952,[M+NH4]+,20.0,test,CC(C)C(NC=O)C(=O)OCC(O)C(O)C(O)C(O)COC(=O)C(NC=O)C(C)C +532205,CC(C)C(NC=O)C(=O)OCC(O)C(O)C(O)C(O)COC(=O)C(NC=O)C(C)C,454.23952,[M+NH4]+,20.0,test,CC(C)C(NC=O)C(=O)OCC(O)C(O)C(O)C(O)COC(=O)C(NC=O)C(C)C +532206,CC(C)C(NC=O)C(=O)OCC(O)C(O)C(O)C(O)COC(=O)C(NC=O)C(C)C,454.23952,[M+NH4]+,60.0,test,CC(C)C(NC=O)C(=O)OCC(O)C(O)C(O)C(O)COC(=O)C(NC=O)C(C)C +532207,CC(C)C(NC=O)C(=O)OCC(O)C(O)C(O)C(O)COC(=O)C(NC=O)C(C)C,454.23952,[M+NH4]+,15.0,test,CC(C)C(NC=O)C(=O)OCC(O)C(O)C(O)C(O)COC(=O)C(NC=O)C(C)C +532208,CC(C)C(NC=O)C(=O)OCC(O)C(O)C(O)C(O)COC(=O)C(NC=O)C(C)C,454.23952,[M+NH4]+,20.0,test,CC(C)C(NC=O)C(=O)OCC(O)C(O)C(O)C(O)COC(=O)C(NC=O)C(C)C +532209,CNC(=O)CN1CCC(NC(=O)NC(C)C2CC3CCC2C3)CC1,371.22193,[M+Cl]-,20.0,test,CNC(=O)CN1CCC(NC(=O)NC(C)C2CC3CCC2C3)CC1 +532210,CNC(=O)CN1CCC(NC(=O)NC(C)C2CC3CCC2C3)CC1,371.22193,[M+Cl]-,15.0,test,CNC(=O)CN1CCC(NC(=O)NC(C)C2CC3CCC2C3)CC1 +532211,CNC(=O)CN1CCC(NC(=O)NC(C)C2CC3CCC2C3)CC1,371.22193,[M+Cl]-,20.0,test,CNC(=O)CN1CCC(NC(=O)NC(C)C2CC3CCC2C3)CC1 +532212,CNC(=O)CN1CCC(NC(=O)NC(C)C2CC3CCC2C3)CC1,381.25073,[M+FA]-,20.0,test,CNC(=O)CN1CCC(NC(=O)NC(C)C2CC3CCC2C3)CC1 +532213,CNC(=O)CN1CCC(NC(=O)NC(C)C2CC3CCC2C3)CC1,381.25073,[M+FA]-,60.0,test,CNC(=O)CN1CCC(NC(=O)NC(C)C2CC3CCC2C3)CC1 +532214,CNC(=O)CN1CCC(NC(=O)NC(C)C2CC3CCC2C3)CC1,381.25073,[M+FA]-,15.0,test,CNC(=O)CN1CCC(NC(=O)NC(C)C2CC3CCC2C3)CC1 +532215,CNC(=O)CN1CCC(NC(=O)NC(C)C2CC3CCC2C3)CC1,381.25073,[M+FA]-,20.0,test,CNC(=O)CN1CCC(NC(=O)NC(C)C2CC3CCC2C3)CC1 +532216,CNC(=O)CN1CCC(NC(=O)NC(C)C2CC3CCC2C3)CC1,381.25073,[M+FA]-,60.0,test,CNC(=O)CN1CCC(NC(=O)NC(C)C2CC3CCC2C3)CC1 +532217,CNC(=O)CN1CCC(NC(=O)NC(C)C2CC3CCC2C3)CC1,381.25073,[M+FA]-,15.0,test,CNC(=O)CN1CCC(NC(=O)NC(C)C2CC3CCC2C3)CC1 +532218,CNC(=O)CN1CCC(NC(=O)NC(C)C2CC3CCC2C3)CC1,381.25073,[M+FA]-,20.0,test,CNC(=O)CN1CCC(NC(=O)NC(C)C2CC3CCC2C3)CC1 +532219,CNC(=O)CN1CCC(NC(=O)NC(C)C2CC3CCC2C3)CC1,337.2598,[M+H]+,20.0,test,CNC(=O)CN1CCC(NC(=O)NC(C)C2CC3CCC2C3)CC1 +532220,CNC(=O)CN1CCC(NC(=O)NC(C)C2CC3CCC2C3)CC1,337.2598,[M+H]+,20.0,test,CNC(=O)CN1CCC(NC(=O)NC(C)C2CC3CCC2C3)CC1 +532221,CNC(=O)CN1CCC(NC(=O)NC(C)C2CC3CCC2C3)CC1,337.2598,[M+H]+,60.0,test,CNC(=O)CN1CCC(NC(=O)NC(C)C2CC3CCC2C3)CC1 +532222,CNC(=O)CN1CCC(NC(=O)NC(C)C2CC3CCC2C3)CC1,337.2598,[M+H]+,30.0,test,CNC(=O)CN1CCC(NC(=O)NC(C)C2CC3CCC2C3)CC1 +532223,CNC(=O)CN1CCC(NC(=O)NC(C)C2CC3CCC2C3)CC1,337.2598,[M+H]+,20.0,test,CNC(=O)CN1CCC(NC(=O)NC(C)C2CC3CCC2C3)CC1 +532224,CNC(=O)CN1CCC(NC(=O)NC(C)C2CC3CCC2C3)CC1,337.2598,[M+H]+,60.0,test,CNC(=O)CN1CCC(NC(=O)NC(C)C2CC3CCC2C3)CC1 +532225,CNC(=O)CN1CCC(NC(=O)NC(C)C2CC3CCC2C3)CC1,337.2598,[M+H]+,30.0,test,CNC(=O)CN1CCC(NC(=O)NC(C)C2CC3CCC2C3)CC1 +532226,CNC(=O)CN1CCC(NC(=O)NC(C)C2CC3CCC2C3)CC1,337.2598,[M+H]+,20.0,test,CNC(=O)CN1CCC(NC(=O)NC(C)C2CC3CCC2C3)CC1 +532227,CCCCCCCCCC[C@H](C(=O)O)[C@@](O)(CCC(=O)OC)C(=O)O,359.20753,[M-H]-,20.0,test,CCCCCCCCCC[C@H](C(=O)O)[C@@](O)(CCC(=O)OC)C(=O)O +532228,CCCCCCCCCC[C@H](C(=O)O)[C@@](O)(CCC(=O)OC)C(=O)O,359.20753,[M-H]-,20.0,test,CCCCCCCCCC[C@H](C(=O)O)[C@@](O)(CCC(=O)OC)C(=O)O +532229,CCCCCCCCCC[C@H](C(=O)O)[C@@](O)(CCC(=O)OC)C(=O)O,359.20753,[M-H]-,60.0,test,CCCCCCCCCC[C@H](C(=O)O)[C@@](O)(CCC(=O)OC)C(=O)O +532230,CCCCCCCCCC[C@H](C(=O)O)[C@@](O)(CCC(=O)OC)C(=O)O,359.20753,[M-H]-,30.0,test,CCCCCCCCCC[C@H](C(=O)O)[C@@](O)(CCC(=O)OC)C(=O)O +532231,CCCCCCCCCC[C@H](C(=O)O)[C@@](O)(CCC(=O)OC)C(=O)O,359.20753,[M-H]-,20.0,test,CCCCCCCCCC[C@H](C(=O)O)[C@@](O)(CCC(=O)OC)C(=O)O +532232,CC(C)C(O)(CO)CCO[C@@H]1O[C@H](CO[C@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,441.19775,[M-H]-,20.0,test,CC(C)C(O)(CO)CCO[C@@H]1O[C@H](CO[C@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +532233,CC(C)C(O)(CO)CCO[C@@H]1O[C@H](CO[C@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,441.19775,[M-H]-,20.0,test,CC(C)C(O)(CO)CCO[C@@H]1O[C@H](CO[C@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +532234,CC(C)C(O)(CO)CCO[C@@H]1O[C@H](CO[C@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,441.19775,[M-H]-,60.0,test,CC(C)C(O)(CO)CCO[C@@H]1O[C@H](CO[C@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +532235,CC(C)C(O)(CO)CCO[C@@H]1O[C@H](CO[C@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,441.19775,[M-H]-,30.0,test,CC(C)C(O)(CO)CCO[C@@H]1O[C@H](CO[C@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +532236,CC(C)C(O)(CO)CCO[C@@H]1O[C@H](CO[C@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,441.19775,[M-H]-,20.0,test,CC(C)C(O)(CO)CCO[C@@H]1O[C@H](CO[C@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +532237,CC(C)C(O)(CO)CCO[C@@H]1O[C@H](CO[C@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,487.20323,[M+FA]-,20.0,test,CC(C)C(O)(CO)CCO[C@@H]1O[C@H](CO[C@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +532238,CC(C)C(O)(CO)CCO[C@@H]1O[C@H](CO[C@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,487.20323,[M+FA]-,20.0,test,CC(C)C(O)(CO)CCO[C@@H]1O[C@H](CO[C@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +532239,CC(C)C(O)(CO)CCO[C@@H]1O[C@H](CO[C@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,487.20323,[M+FA]-,60.0,test,CC(C)C(O)(CO)CCO[C@@H]1O[C@H](CO[C@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +532240,CC(C)C(O)(CO)CCO[C@@H]1O[C@H](CO[C@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,487.20323,[M+FA]-,15.0,test,CC(C)C(O)(CO)CCO[C@@H]1O[C@H](CO[C@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +532241,CC(C)C(O)(CO)CCO[C@@H]1O[C@H](CO[C@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,487.20323,[M+FA]-,20.0,test,CC(C)C(O)(CO)CCO[C@@H]1O[C@H](CO[C@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +532242,CC(C)C(O)(CO)CCO[C@@H]1O[C@H](CO[C@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,443.2123,[M+H]+,20.0,test,CC(C)C(O)(CO)CCO[C@@H]1O[C@H](CO[C@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +532243,CC(C)C(O)(CO)CCO[C@@H]1O[C@H](CO[C@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,443.2123,[M+H]+,20.0,test,CC(C)C(O)(CO)CCO[C@@H]1O[C@H](CO[C@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +532244,CC(C)C(O)(CO)CCO[C@@H]1O[C@H](CO[C@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,443.2123,[M+H]+,60.0,test,CC(C)C(O)(CO)CCO[C@@H]1O[C@H](CO[C@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +532245,CC(C)C(O)(CO)CCO[C@@H]1O[C@H](CO[C@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,443.2123,[M+H]+,15.0,test,CC(C)C(O)(CO)CCO[C@@H]1O[C@H](CO[C@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +532246,CC(C)C(O)(CO)CCO[C@@H]1O[C@H](CO[C@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,443.2123,[M+H]+,20.0,test,CC(C)C(O)(CO)CCO[C@@H]1O[C@H](CO[C@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +532247,CC(C)C(O)(CO)CCO[C@@H]1O[C@H](CO[C@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,460.23885,[M+NH4]+,20.0,test,CC(C)C(O)(CO)CCO[C@@H]1O[C@H](CO[C@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +532248,CC(C)C(O)(CO)CCO[C@@H]1O[C@H](CO[C@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,460.23885,[M+NH4]+,20.0,test,CC(C)C(O)(CO)CCO[C@@H]1O[C@H](CO[C@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +532249,CC(C)C(O)(CO)CCO[C@@H]1O[C@H](CO[C@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,460.23885,[M+NH4]+,60.0,test,CC(C)C(O)(CO)CCO[C@@H]1O[C@H](CO[C@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +532250,CC(C)C(O)(CO)CCO[C@@H]1O[C@H](CO[C@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,460.23885,[M+NH4]+,15.0,test,CC(C)C(O)(CO)CCO[C@@H]1O[C@H](CO[C@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +532251,CC(C)C(O)(CO)CCO[C@@H]1O[C@H](CO[C@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,460.23885,[M+NH4]+,20.0,test,CC(C)C(O)(CO)CCO[C@@H]1O[C@H](CO[C@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +532252,COc1cc2cc(-c3nnc4c(Cl)nc5ccccc5n34)c(Cl)nc2cc1,396.04134,[M+H]+,20.0,test,COc1ccc2nc(Cl)c(-c3nnc4c(Cl)nc5ccccc5n34)cc2c1 +532253,COc1cc2cc(-c3nnc4c(Cl)nc5ccccc5n34)c(Cl)nc2cc1,396.04134,[M+H]+,20.0,test,COc1ccc2nc(Cl)c(-c3nnc4c(Cl)nc5ccccc5n34)cc2c1 +532254,COc1cc2cc(-c3nnc4c(Cl)nc5ccccc5n34)c(Cl)nc2cc1,396.04134,[M+H]+,60.0,test,COc1ccc2nc(Cl)c(-c3nnc4c(Cl)nc5ccccc5n34)cc2c1 +532255,COc1cc2cc(-c3nnc4c(Cl)nc5ccccc5n34)c(Cl)nc2cc1,396.04134,[M+H]+,20.0,test,COc1ccc2nc(Cl)c(-c3nnc4c(Cl)nc5ccccc5n34)cc2c1 +532256,COc1cc2cc(-c3nnc4c(Cl)nc5ccccc5n34)c(Cl)nc2cc1,396.04134,[M+H]+,45.0,test,COc1ccc2nc(Cl)c(-c3nnc4c(Cl)nc5ccccc5n34)cc2c1 +532257,Cc1c(C(=O)Nc2ncc(-c3cc4c(cc3Cl)OC(F)(F)O4)nc2)c(F)ccc1,422.05138,[M+H]+,20.0,test,Cc1cccc(F)c1C(=O)Nc1cnc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1 +532258,Cc1c(C(=O)Nc2ncc(-c3cc4c(cc3Cl)OC(F)(F)O4)nc2)c(F)ccc1,422.05138,[M+H]+,20.0,test,Cc1cccc(F)c1C(=O)Nc1cnc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1 +532259,Cc1c(C(=O)Nc2ncc(-c3cc4c(cc3Cl)OC(F)(F)O4)nc2)c(F)ccc1,422.05138,[M+H]+,60.0,test,Cc1cccc(F)c1C(=O)Nc1cnc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1 +532260,Cc1c(C(=O)Nc2ncc(-c3cc4c(cc3Cl)OC(F)(F)O4)nc2)c(F)ccc1,422.05138,[M+H]+,20.0,test,Cc1cccc(F)c1C(=O)Nc1cnc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1 +532261,Cc1c(C(=O)Nc2ncc(-c3cc4c(cc3Cl)OC(F)(F)O4)nc2)c(F)ccc1,422.05138,[M+H]+,45.0,test,Cc1cccc(F)c1C(=O)Nc1cnc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1 +532262,O=C(O)c1cc2nc(Nc3cc(Cl)ccc3)c3ccncc3c2cc1,348.05453,[M-H]-,20.0,test,O=C(O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12 +532263,O=C(O)c1cc2nc(Nc3cc(Cl)ccc3)c3ccncc3c2cc1,348.05453,[M-H]-,20.0,test,O=C(O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12 +532264,O=C(O)c1cc2nc(Nc3cc(Cl)ccc3)c3ccncc3c2cc1,348.05453,[M-H]-,60.0,test,O=C(O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12 +532265,O=C(O)c1cc2nc(Nc3cc(Cl)ccc3)c3ccncc3c2cc1,348.05453,[M-H]-,20.0,test,O=C(O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12 +532266,O=C(O)c1cc2nc(Nc3cc(Cl)ccc3)c3ccncc3c2cc1,348.05453,[M-H]-,45.0,test,O=C(O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12 +532267,O=C(O)c1cc2nc(Nc3cc(Cl)ccc3)c3ccncc3c2cc1,348.05453,[M-H]-,20.0,test,O=C(O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12 +532268,O=C(O)c1cc2nc(Nc3cc(Cl)ccc3)c3ccncc3c2cc1,348.05453,[M-H]-,20.0,test,O=C(O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12 +532269,O=C(O)c1cc2nc(Nc3cc(Cl)ccc3)c3ccncc3c2cc1,348.05453,[M-H]-,20.0,test,O=C(O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12 +532270,O=C(O)c1cc2nc(Nc3cc(Cl)ccc3)c3ccncc3c2cc1,348.05453,[M-H]-,45.0,test,O=C(O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12 +532271,O=C(O)c1cc2nc(Nc3cc(Cl)ccc3)c3ccncc3c2cc1,348.05453,[M-H]-,20.0,test,O=C(O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12 +532272,O=C(O)c1cc2nc(Nc3cc(Cl)ccc3)c3ccncc3c2cc1,348.05453,[M-H]-,45.0,test,O=C(O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12 +532273,O=C(O)c1cc2nc(Nc3cc(Cl)ccc3)c3ccncc3c2cc1,350.06908,[M+H]+,20.0,test,O=C(O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12 +532274,O=C(O)c1cc2nc(Nc3cc(Cl)ccc3)c3ccncc3c2cc1,350.06908,[M+H]+,20.0,test,O=C(O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12 +532275,O=C(O)c1cc2nc(Nc3cc(Cl)ccc3)c3ccncc3c2cc1,350.06908,[M+H]+,60.0,test,O=C(O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12 +532276,O=C(O)c1cc2nc(Nc3cc(Cl)ccc3)c3ccncc3c2cc1,350.06908,[M+H]+,20.0,test,O=C(O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12 +532277,O=C(O)c1cc2nc(Nc3cc(Cl)ccc3)c3ccncc3c2cc1,350.06908,[M+H]+,60.0,test,O=C(O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12 +532278,O=C(O)c1cc2nc(Nc3cc(Cl)ccc3)c3ccncc3c2cc1,350.06908,[M+H]+,20.0,test,O=C(O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12 +532279,O=C(O)c1cc2nc(Nc3cc(Cl)ccc3)c3ccncc3c2cc1,350.06908,[M+H]+,20.0,test,O=C(O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12 +532280,O=C(O)c1cc2nc(Nc3cc(Cl)ccc3)c3ccncc3c2cc1,350.06908,[M+H]+,60.0,test,O=C(O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12 +532281,O=C(O)c1cc2nc(Nc3cc(Cl)ccc3)c3ccncc3c2cc1,350.06908,[M+H]+,20.0,test,O=C(O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12 +532282,O=C(O)c1cc2nc(Nc3cc(Cl)ccc3)c3ccncc3c2cc1,350.06908,[M+H]+,60.0,test,O=C(O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12 +532283,O=C(Nc1cncc(-c2nc3ccccc3o2)c1)c1cccc(Cl)c1,348.05453,[M-H]-,20.0,test,O=C(Nc1cncc(-c2nc3ccccc3o2)c1)c1cccc(Cl)c1 +532284,O=C(Nc1cncc(-c2nc3ccccc3o2)c1)c1cccc(Cl)c1,348.05453,[M-H]-,20.0,test,O=C(Nc1cncc(-c2nc3ccccc3o2)c1)c1cccc(Cl)c1 +532285,O=C(Nc1cncc(-c2nc3ccccc3o2)c1)c1cccc(Cl)c1,348.05453,[M-H]-,45.0,test,O=C(Nc1cncc(-c2nc3ccccc3o2)c1)c1cccc(Cl)c1 +532286,O=C(Nc1cncc(-c2nc3ccccc3o2)c1)c1cccc(Cl)c1,348.05453,[M-H]-,60.0,test,O=C(Nc1cncc(-c2nc3ccccc3o2)c1)c1cccc(Cl)c1 +532287,O=C(Nc1cncc(-c2nc3ccccc3o2)c1)c1cccc(Cl)c1,348.05453,[M-H]-,20.0,test,O=C(Nc1cncc(-c2nc3ccccc3o2)c1)c1cccc(Cl)c1 +532288,O=C(Nc1cncc(-c2nc3ccccc3o2)c1)c1cccc(Cl)c1,348.05453,[M-H]-,20.0,test,O=C(Nc1cncc(-c2nc3ccccc3o2)c1)c1cccc(Cl)c1 +532289,O=C(Nc1cncc(-c2nc3ccccc3o2)c1)c1cccc(Cl)c1,348.05453,[M-H]-,45.0,test,O=C(Nc1cncc(-c2nc3ccccc3o2)c1)c1cccc(Cl)c1 +532290,O=C(Nc1cncc(-c2nc3ccccc3o2)c1)c1cccc(Cl)c1,348.05453,[M-H]-,60.0,test,O=C(Nc1cncc(-c2nc3ccccc3o2)c1)c1cccc(Cl)c1 +532291,O=C(Nc1cncc(-c2nc3ccccc3o2)c1)c1cccc(Cl)c1,384.0312,[M+Cl]-,20.0,test,O=C(Nc1cncc(-c2nc3ccccc3o2)c1)c1cccc(Cl)c1 +532292,O=C(Nc1cncc(-c2nc3ccccc3o2)c1)c1cccc(Cl)c1,384.0312,[M+Cl]-,20.0,test,O=C(Nc1cncc(-c2nc3ccccc3o2)c1)c1cccc(Cl)c1 +532293,O=C(Nc1cncc(-c2nc3ccccc3o2)c1)c1cccc(Cl)c1,350.06908,[M+H]+,20.0,test,O=C(Nc1cncc(-c2nc3ccccc3o2)c1)c1cccc(Cl)c1 +532294,O=C(Nc1cncc(-c2nc3ccccc3o2)c1)c1cccc(Cl)c1,350.06908,[M+H]+,20.0,test,O=C(Nc1cncc(-c2nc3ccccc3o2)c1)c1cccc(Cl)c1 +532295,O=C(Nc1cncc(-c2nc3ccccc3o2)c1)c1cccc(Cl)c1,350.06908,[M+H]+,60.0,test,O=C(Nc1cncc(-c2nc3ccccc3o2)c1)c1cccc(Cl)c1 +532296,O=C(Nc1cncc(-c2nc3ccccc3o2)c1)c1cccc(Cl)c1,350.06908,[M+H]+,20.0,test,O=C(Nc1cncc(-c2nc3ccccc3o2)c1)c1cccc(Cl)c1 +532297,O=C(Nc1cncc(-c2nc3ccccc3o2)c1)c1cccc(Cl)c1,350.06908,[M+H]+,60.0,test,O=C(Nc1cncc(-c2nc3ccccc3o2)c1)c1cccc(Cl)c1 +532298,O=C(Nc1cncc(-c2nc3ccccc3o2)c1)c1cccc(Cl)c1,350.06908,[M+H]+,20.0,test,O=C(Nc1cncc(-c2nc3ccccc3o2)c1)c1cccc(Cl)c1 +532299,O=C(N/N=C/c1cccc(O)c1)c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1,430.0591,[M-H]-,20.0,test,O=C(N/N=C/c1cccc(O)c1)c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1 +532300,O=C(N/N=C/c1cccc(O)c1)c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1,430.0591,[M-H]-,20.0,test,O=C(N/N=C/c1cccc(O)c1)c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1 +532301,O=C(N/N=C/c1cccc(O)c1)c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1,430.0591,[M-H]-,60.0,test,O=C(N/N=C/c1cccc(O)c1)c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1 +532302,O=C(N/N=C/c1cccc(O)c1)c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1,430.0591,[M-H]-,30.0,test,O=C(N/N=C/c1cccc(O)c1)c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1 +532303,O=C(N/N=C/c1cccc(O)c1)c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1,430.0591,[M-H]-,20.0,test,O=C(N/N=C/c1cccc(O)c1)c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1 +532304,O=C(N/N=C/c1cccc(O)c1)c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1,432.07366,[M+H]+,20.0,test,O=C(N/N=C/c1cccc(O)c1)c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1 +532305,O=C(N/N=C/c1cccc(O)c1)c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1,432.07366,[M+H]+,20.0,test,O=C(N/N=C/c1cccc(O)c1)c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1 +532306,O=C(N/N=C/c1cccc(O)c1)c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1,432.07366,[M+H]+,60.0,test,O=C(N/N=C/c1cccc(O)c1)c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1 +532307,O=C(N/N=C/c1cccc(O)c1)c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1,432.07366,[M+H]+,30.0,test,O=C(N/N=C/c1cccc(O)c1)c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1 +532308,O=C(N/N=C/c1cccc(O)c1)c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1,432.07366,[M+H]+,20.0,test,O=C(N/N=C/c1cccc(O)c1)c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1 +532309,O=C(N/N=C/c1cccc(O)c1)c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1,432.07366,[M+H]+,60.0,test,O=C(N/N=C/c1cccc(O)c1)c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1 +532310,O=C(N/N=C/c1cccc(O)c1)c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1,432.07366,[M+H]+,30.0,test,O=C(N/N=C/c1cccc(O)c1)c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1 +532311,O=C(N/N=C/c1cccc(O)c1)c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1,432.07366,[M+H]+,20.0,test,O=C(N/N=C/c1cccc(O)c1)c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1 +532312,CC(=O)Oc1cccc2c1C(=O)c1c(cc(C(=O)O)cc1OC(C)=O)C2=O,367.04594,[M-H]-,20.0,test,CC(=O)Oc1cccc2c1C(=O)c1c(OC(C)=O)cc(C(=O)O)cc1C2=O +532313,CC(=O)Oc1cccc2c1C(=O)c1c(cc(C(=O)O)cc1OC(C)=O)C2=O,367.04594,[M-H]-,20.0,test,CC(=O)Oc1cccc2c1C(=O)c1c(OC(C)=O)cc(C(=O)O)cc1C2=O +532314,CC(=O)Oc1cccc2c1C(=O)c1c(cc(C(=O)O)cc1OC(C)=O)C2=O,367.04594,[M-H]-,60.0,test,CC(=O)Oc1cccc2c1C(=O)c1c(OC(C)=O)cc(C(=O)O)cc1C2=O +532315,CC(=O)Oc1cccc2c1C(=O)c1c(cc(C(=O)O)cc1OC(C)=O)C2=O,367.04594,[M-H]-,15.0,test,CC(=O)Oc1cccc2c1C(=O)c1c(OC(C)=O)cc(C(=O)O)cc1C2=O +532316,CC(=O)Oc1cccc2c1C(=O)c1c(cc(C(=O)O)cc1OC(C)=O)C2=O,367.04594,[M-H]-,20.0,test,CC(=O)Oc1cccc2c1C(=O)c1c(OC(C)=O)cc(C(=O)O)cc1C2=O +532317,CC(=O)Oc1cccc2c1C(=O)c1c(cc(C(=O)O)cc1OC(C)=O)C2=O,367.04594,[M-H]-,60.0,test,CC(=O)Oc1cccc2c1C(=O)c1c(OC(C)=O)cc(C(=O)O)cc1C2=O +532318,CC(=O)Oc1cccc2c1C(=O)c1c(cc(C(=O)O)cc1OC(C)=O)C2=O,367.04594,[M-H]-,15.0,test,CC(=O)Oc1cccc2c1C(=O)c1c(OC(C)=O)cc(C(=O)O)cc1C2=O +532319,CC(=O)Oc1cccc2c1C(=O)c1c(cc(C(=O)O)cc1OC(C)=O)C2=O,367.04594,[M-H]-,20.0,test,CC(=O)Oc1cccc2c1C(=O)c1c(OC(C)=O)cc(C(=O)O)cc1C2=O +532320,CC(=O)Oc1cccc2c1C(=O)c1c(cc(C(=O)O)cc1OC(C)=O)C2=O,367.04594,[M-H]-,15.0,test,CC(=O)Oc1cccc2c1C(=O)c1c(OC(C)=O)cc(C(=O)O)cc1C2=O +532321,CC(=O)Oc1cccc2c1C(=O)c1c(cc(C(=O)O)cc1OC(C)=O)C2=O,367.04594,[M-H]-,15.0,test,CC(=O)Oc1cccc2c1C(=O)c1c(OC(C)=O)cc(C(=O)O)cc1C2=O +532322,CC(=O)Oc1cccc2c1C(=O)c1c(cc(C(=O)O)cc1OC(C)=O)C2=O,367.04594,[M-H]-,20.0,test,CC(=O)Oc1cccc2c1C(=O)c1c(OC(C)=O)cc(C(=O)O)cc1C2=O +532323,CC(=O)Oc1cccc2c1C(=O)c1c(cc(C(=O)O)cc1OC(C)=O)C2=O,367.04594,[M-H]-,60.0,test,CC(=O)Oc1cccc2c1C(=O)c1c(OC(C)=O)cc(C(=O)O)cc1C2=O +532324,CC(=O)Oc1cccc2c1C(=O)c1c(cc(C(=O)O)cc1OC(C)=O)C2=O,367.04594,[M-H]-,15.0,test,CC(=O)Oc1cccc2c1C(=O)c1c(OC(C)=O)cc(C(=O)O)cc1C2=O +532325,O=C(O)c1cccc(Nc2c(-c3cccc(Cl)c3)nc3cnccn23)c1,363.06543,[M-H]-,20.0,test,O=C(O)c1cccc(Nc2c(-c3cccc(Cl)c3)nc3cnccn23)c1 +532326,O=C(O)c1cccc(Nc2c(-c3cccc(Cl)c3)nc3cnccn23)c1,363.06543,[M-H]-,20.0,test,O=C(O)c1cccc(Nc2c(-c3cccc(Cl)c3)nc3cnccn23)c1 +532327,O=C(O)c1cccc(Nc2c(-c3cccc(Cl)c3)nc3cnccn23)c1,363.06543,[M-H]-,45.0,test,O=C(O)c1cccc(Nc2c(-c3cccc(Cl)c3)nc3cnccn23)c1 +532328,O=C(O)c1cccc(Nc2c(-c3cccc(Cl)c3)nc3cnccn23)c1,363.06543,[M-H]-,60.0,test,O=C(O)c1cccc(Nc2c(-c3cccc(Cl)c3)nc3cnccn23)c1 +532329,O=C(O)c1cccc(Nc2c(-c3cccc(Cl)c3)nc3cnccn23)c1,363.06543,[M-H]-,20.0,test,O=C(O)c1cccc(Nc2c(-c3cccc(Cl)c3)nc3cnccn23)c1 +532330,O=C(O)c1cccc(Nc2c(-c3cccc(Cl)c3)nc3cnccn23)c1,363.06543,[M-H]-,20.0,test,O=C(O)c1cccc(Nc2c(-c3cccc(Cl)c3)nc3cnccn23)c1 +532331,O=C(O)c1cccc(Nc2c(-c3cccc(Cl)c3)nc3cnccn23)c1,363.06543,[M-H]-,45.0,test,O=C(O)c1cccc(Nc2c(-c3cccc(Cl)c3)nc3cnccn23)c1 +532332,O=C(O)c1cccc(Nc2c(-c3cccc(Cl)c3)nc3cnccn23)c1,363.06543,[M-H]-,60.0,test,O=C(O)c1cccc(Nc2c(-c3cccc(Cl)c3)nc3cnccn23)c1 +532333,O=C(O)c1cccc(Nc2c(-c3cccc(Cl)c3)nc3cnccn23)c1,399.0421,[M+Cl]-,20.0,test,O=C(O)c1cccc(Nc2c(-c3cccc(Cl)c3)nc3cnccn23)c1 +532334,O=C(O)c1cccc(Nc2c(-c3cccc(Cl)c3)nc3cnccn23)c1,399.0421,[M+Cl]-,20.0,test,O=C(O)c1cccc(Nc2c(-c3cccc(Cl)c3)nc3cnccn23)c1 +532335,O=C(O)c1cccc(Nc2c(-c3cccc(Cl)c3)nc3cnccn23)c1,399.0421,[M+Cl]-,60.0,test,O=C(O)c1cccc(Nc2c(-c3cccc(Cl)c3)nc3cnccn23)c1 +532336,O=C(O)c1cccc(Nc2c(-c3cccc(Cl)c3)nc3cnccn23)c1,399.0421,[M+Cl]-,15.0,test,O=C(O)c1cccc(Nc2c(-c3cccc(Cl)c3)nc3cnccn23)c1 +532337,O=C(O)c1cccc(Nc2c(-c3cccc(Cl)c3)nc3cnccn23)c1,399.0421,[M+Cl]-,20.0,test,O=C(O)c1cccc(Nc2c(-c3cccc(Cl)c3)nc3cnccn23)c1 +532338,O=C(O)c1cccc(Nc2c(-c3cccc(Cl)c3)nc3cnccn23)c1,409.07091,[M+FA]-,20.0,test,O=C(O)c1cccc(Nc2c(-c3cccc(Cl)c3)nc3cnccn23)c1 +532339,O=C(O)c1cccc(Nc2c(-c3cccc(Cl)c3)nc3cnccn23)c1,409.07091,[M+FA]-,20.0,test,O=C(O)c1cccc(Nc2c(-c3cccc(Cl)c3)nc3cnccn23)c1 +532340,O=C(O)c1cccc(Nc2c(-c3cccc(Cl)c3)nc3cnccn23)c1,409.07091,[M+FA]-,60.0,test,O=C(O)c1cccc(Nc2c(-c3cccc(Cl)c3)nc3cnccn23)c1 +532341,O=C(O)c1cccc(Nc2c(-c3cccc(Cl)c3)nc3cnccn23)c1,409.07091,[M+FA]-,30.0,test,O=C(O)c1cccc(Nc2c(-c3cccc(Cl)c3)nc3cnccn23)c1 +532342,O=C(O)c1cccc(Nc2c(-c3cccc(Cl)c3)nc3cnccn23)c1,365.07998,[M+H]+,20.0,test,O=C(O)c1cccc(Nc2c(-c3cccc(Cl)c3)nc3cnccn23)c1 +532343,O=C(O)c1cccc(Nc2c(-c3cccc(Cl)c3)nc3cnccn23)c1,365.07998,[M+H]+,20.0,test,O=C(O)c1cccc(Nc2c(-c3cccc(Cl)c3)nc3cnccn23)c1 +532344,O=C(O)c1cccc(Nc2c(-c3cccc(Cl)c3)nc3cnccn23)c1,365.07998,[M+H]+,45.0,test,O=C(O)c1cccc(Nc2c(-c3cccc(Cl)c3)nc3cnccn23)c1 +532345,O=C(O)c1cccc(Nc2c(-c3cccc(Cl)c3)nc3cnccn23)c1,365.07998,[M+H]+,60.0,test,O=C(O)c1cccc(Nc2c(-c3cccc(Cl)c3)nc3cnccn23)c1 +532346,O=C(O)c1cccc(Nc2c(-c3cccc(Cl)c3)nc3cnccn23)c1,365.07998,[M+H]+,20.0,test,O=C(O)c1cccc(Nc2c(-c3cccc(Cl)c3)nc3cnccn23)c1 +532347,O=C(O)c1cccc(Nc2c(-c3cccc(Cl)c3)nc3cnccn23)c1,365.07998,[M+H]+,45.0,test,O=C(O)c1cccc(Nc2c(-c3cccc(Cl)c3)nc3cnccn23)c1 +532348,O=C(O)c1cccc(Nc2c(-c3cccc(Cl)c3)nc3cnccn23)c1,365.07998,[M+H]+,60.0,test,O=C(O)c1cccc(Nc2c(-c3cccc(Cl)c3)nc3cnccn23)c1 +532349,O=C(O)c1cccc(Nc2c(-c3cccc(Cl)c3)nc3cnccn23)c1,365.07998,[M+H]+,20.0,test,O=C(O)c1cccc(Nc2c(-c3cccc(Cl)c3)nc3cnccn23)c1 +532350,Cn1cc(-c2nn3c(C(F)(F)c4cc5c(cc4)nccc5)nnc3cc2)cn1,422.11825,[M+FA]-,20.0,test,Cn1cc(-c2ccc3nnc(C(F)(F)c4ccc5ncccc5c4)n3n2)cn1 +532351,Cn1cc(-c2nn3c(C(F)(F)c4cc5c(cc4)nccc5)nnc3cc2)cn1,422.11825,[M+FA]-,60.0,test,Cn1cc(-c2ccc3nnc(C(F)(F)c4ccc5ncccc5c4)n3n2)cn1 +532352,Cn1cc(-c2nn3c(C(F)(F)c4cc5c(cc4)nccc5)nnc3cc2)cn1,422.11825,[M+FA]-,15.0,test,Cn1cc(-c2ccc3nnc(C(F)(F)c4ccc5ncccc5c4)n3n2)cn1 +532353,Cn1cc(-c2nn3c(C(F)(F)c4cc5c(cc4)nccc5)nnc3cc2)cn1,422.11825,[M+FA]-,20.0,test,Cn1cc(-c2ccc3nnc(C(F)(F)c4ccc5ncccc5c4)n3n2)cn1 +532354,Cn1cc(-c2nn3c(C(F)(F)c4cc5c(cc4)nccc5)nnc3cc2)cn1,378.12733,[M+H]+,20.0,test,Cn1cc(-c2ccc3nnc(C(F)(F)c4ccc5ncccc5c4)n3n2)cn1 +532355,Cn1cc(-c2nn3c(C(F)(F)c4cc5c(cc4)nccc5)nnc3cc2)cn1,378.12733,[M+H]+,20.0,test,Cn1cc(-c2ccc3nnc(C(F)(F)c4ccc5ncccc5c4)n3n2)cn1 +532356,Cn1cc(-c2nn3c(C(F)(F)c4cc5c(cc4)nccc5)nnc3cc2)cn1,378.12733,[M+H]+,60.0,test,Cn1cc(-c2ccc3nnc(C(F)(F)c4ccc5ncccc5c4)n3n2)cn1 +532357,Cn1cc(-c2nn3c(C(F)(F)c4cc5c(cc4)nccc5)nnc3cc2)cn1,378.12733,[M+H]+,20.0,test,Cn1cc(-c2ccc3nnc(C(F)(F)c4ccc5ncccc5c4)n3n2)cn1 +532358,Cn1cc(-c2nn3c(C(F)(F)c4cc5c(cc4)nccc5)nnc3cc2)cn1,378.12733,[M+H]+,60.0,test,Cn1cc(-c2ccc3nnc(C(F)(F)c4ccc5ncccc5c4)n3n2)cn1 +532359,Cn1cc(-c2nn3c(C(F)(F)c4cc5c(cc4)nccc5)nnc3cc2)cn1,378.12733,[M+H]+,20.0,test,Cn1cc(-c2ccc3nnc(C(F)(F)c4ccc5ncccc5c4)n3n2)cn1 +532360,O=C(Nc1ccc(-c2nc3ccccc3s2)c(O)c1)c1cccnc1,346.06557,[M-H]-,20.0,test,O=C(Nc1ccc(-c2nc3ccccc3s2)c(O)c1)c1cccnc1 +532361,O=C(Nc1ccc(-c2nc3ccccc3s2)c(O)c1)c1cccnc1,346.06557,[M-H]-,20.0,test,O=C(Nc1ccc(-c2nc3ccccc3s2)c(O)c1)c1cccnc1 +532362,O=C(Nc1ccc(-c2nc3ccccc3s2)c(O)c1)c1cccnc1,346.06557,[M-H]-,60.0,test,O=C(Nc1ccc(-c2nc3ccccc3s2)c(O)c1)c1cccnc1 +532363,O=C(Nc1ccc(-c2nc3ccccc3s2)c(O)c1)c1cccnc1,346.06557,[M-H]-,20.0,test,O=C(Nc1ccc(-c2nc3ccccc3s2)c(O)c1)c1cccnc1 +532364,O=C(Nc1ccc(-c2nc3ccccc3s2)c(O)c1)c1cccnc1,346.06557,[M-H]-,60.0,test,O=C(Nc1ccc(-c2nc3ccccc3s2)c(O)c1)c1cccnc1 +532365,O=C(Nc1ccc(-c2nc3ccccc3s2)c(O)c1)c1cccnc1,348.08012,[M+H]+,20.0,test,O=C(Nc1ccc(-c2nc3ccccc3s2)c(O)c1)c1cccnc1 +532366,O=C(Nc1ccc(-c2nc3ccccc3s2)c(O)c1)c1cccnc1,348.08012,[M+H]+,20.0,test,O=C(Nc1ccc(-c2nc3ccccc3s2)c(O)c1)c1cccnc1 +532367,O=C(Nc1ccc(-c2nc3ccccc3s2)c(O)c1)c1cccnc1,348.08012,[M+H]+,60.0,test,O=C(Nc1ccc(-c2nc3ccccc3s2)c(O)c1)c1cccnc1 +532368,O=C(Nc1ccc(-c2nc3ccccc3s2)c(O)c1)c1cccnc1,348.08012,[M+H]+,20.0,test,O=C(Nc1ccc(-c2nc3ccccc3s2)c(O)c1)c1cccnc1 +532369,O=C(Nc1ccc(-c2nc3ccccc3s2)c(O)c1)c1cccnc1,348.08012,[M+H]+,60.0,test,O=C(Nc1ccc(-c2nc3ccccc3s2)c(O)c1)c1cccnc1 +532370,c1ccc(-c2cc(-c3cccs3)cc(-c3ccccn3)n2)nc1,316.09029,[M+H]+,75.0,test,c1ccc(-c2cc(-c3cccs3)cc(-c3ccccn3)n2)nc1 +532371,c1ccc(-c2cc(-c3cccs3)cc(-c3ccccn3)n2)nc1,316.09029,[M+H]+,75.0,test,c1ccc(-c2cc(-c3cccs3)cc(-c3ccccn3)n2)nc1 +532372,c1ccc(-c2cc(-c3cccs3)cc(-c3ccccn3)n2)nc1,316.09029,[M+H]+,75.0,test,c1ccc(-c2cc(-c3cccs3)cc(-c3ccccn3)n2)nc1 +532373,c1ccc(-c2cc(-c3cccs3)cc(-c3ccccn3)n2)nc1,316.09029,[M+H]+,20.0,test,c1ccc(-c2cc(-c3cccs3)cc(-c3ccccn3)n2)nc1 +532374,c1ccc(-c2cc(-c3cccs3)cc(-c3ccccn3)n2)nc1,316.09029,[M+H]+,60.0,test,c1ccc(-c2cc(-c3cccs3)cc(-c3ccccn3)n2)nc1 +532375,Cc1ccc2cc(-c3nc4ccccc4cc3C(=O)O)oc2c1,302.08227,[M-H]-,20.0,test,Cc1ccc2cc(-c3nc4ccccc4cc3C(=O)O)oc2c1 +532376,Cc1ccc2cc(-c3nc4ccccc4cc3C(=O)O)oc2c1,302.08227,[M-H]-,20.0,test,Cc1ccc2cc(-c3nc4ccccc4cc3C(=O)O)oc2c1 +532377,Cc1ccc2cc(-c3nc4ccccc4cc3C(=O)O)oc2c1,302.08227,[M-H]-,60.0,test,Cc1ccc2cc(-c3nc4ccccc4cc3C(=O)O)oc2c1 +532378,Cc1ccc2cc(-c3nc4ccccc4cc3C(=O)O)oc2c1,302.08227,[M-H]-,15.0,test,Cc1ccc2cc(-c3nc4ccccc4cc3C(=O)O)oc2c1 +532379,Cc1ccc2cc(-c3nc4ccccc4cc3C(=O)O)oc2c1,302.08227,[M-H]-,20.0,test,Cc1ccc2cc(-c3nc4ccccc4cc3C(=O)O)oc2c1 +532380,O=C(Nc1ccc(-c2cc3ccccc3o2)cc1)c1ccco1,304.09682,[M+H]+,20.0,test,O=C(Nc1ccc(-c2cc3ccccc3o2)cc1)c1ccco1 +532381,O=C(Nc1ccc(-c2cc3ccccc3o2)cc1)c1ccco1,304.09682,[M+H]+,20.0,test,O=C(Nc1ccc(-c2cc3ccccc3o2)cc1)c1ccco1 +532382,O=C(Nc1ccc(-c2cc3ccccc3o2)cc1)c1ccco1,304.09682,[M+H]+,45.0,test,O=C(Nc1ccc(-c2cc3ccccc3o2)cc1)c1ccco1 +532383,O=C(Nc1ccc(-c2cc3ccccc3o2)cc1)c1ccco1,304.09682,[M+H]+,60.0,test,O=C(Nc1ccc(-c2cc3ccccc3o2)cc1)c1ccco1 +532384,O=C(Nc1ccc(-c2cc3ccccc3o2)cc1)c1ccco1,304.09682,[M+H]+,20.0,test,O=C(Nc1ccc(-c2cc3ccccc3o2)cc1)c1ccco1 +532385,Cc1ccc2cc(-c3nc4ccccc4cc3C(=O)O)oc2c1,304.09682,[M+H]+,20.0,test,Cc1ccc2cc(-c3nc4ccccc4cc3C(=O)O)oc2c1 +532386,Cc1ccc2cc(-c3nc4ccccc4cc3C(=O)O)oc2c1,304.09682,[M+H]+,20.0,test,Cc1ccc2cc(-c3nc4ccccc4cc3C(=O)O)oc2c1 +532387,Cc1ccc2cc(-c3nc4ccccc4cc3C(=O)O)oc2c1,304.09682,[M+H]+,45.0,test,Cc1ccc2cc(-c3nc4ccccc4cc3C(=O)O)oc2c1 +532388,Cc1ccc2cc(-c3nc4ccccc4cc3C(=O)O)oc2c1,304.09682,[M+H]+,60.0,test,Cc1ccc2cc(-c3nc4ccccc4cc3C(=O)O)oc2c1 +532389,Cc1ccc2cc(-c3nc4ccccc4cc3C(=O)O)oc2c1,304.09682,[M+H]+,20.0,test,Cc1ccc2cc(-c3nc4ccccc4cc3C(=O)O)oc2c1 +532390,Cc1ccc2cc(-c3nc4ccccc4cc3C(=O)O)oc2c1,304.09682,[M+H]+,60.0,test,Cc1ccc2cc(-c3nc4ccccc4cc3C(=O)O)oc2c1 +532391,Cc1ccc2cc(-c3nc4ccccc4cc3C(=O)O)oc2c1,304.09682,[M+H]+,45.0,test,Cc1ccc2cc(-c3nc4ccccc4cc3C(=O)O)oc2c1 +532392,Cc1ccc2cc(-c3nc4ccccc4cc3C(=O)O)oc2c1,304.09682,[M+H]+,20.0,test,Cc1ccc2cc(-c3nc4ccccc4cc3C(=O)O)oc2c1 +532393,O=C(CSc1ncn(-c2ccccc2)n1)Nc1nc(-c2ccc(Br)cc2)cs1,471.98959,[M+H]+,20.0,test,O=C(CSc1ncn(-c2ccccc2)n1)Nc1nc(-c2ccc(Br)cc2)cs1 +532394,O=C(CSc1ncn(-c2ccccc2)n1)Nc1nc(-c2ccc(Br)cc2)cs1,471.98959,[M+H]+,20.0,test,O=C(CSc1ncn(-c2ccccc2)n1)Nc1nc(-c2ccc(Br)cc2)cs1 +532395,O=C(CSc1ncn(-c2ccccc2)n1)Nc1nc(-c2ccc(Br)cc2)cs1,471.98959,[M+H]+,60.0,test,O=C(CSc1ncn(-c2ccccc2)n1)Nc1nc(-c2ccc(Br)cc2)cs1 +532396,O=C(CSc1ncn(-c2ccccc2)n1)Nc1nc(-c2ccc(Br)cc2)cs1,471.98959,[M+H]+,30.0,test,O=C(CSc1ncn(-c2ccccc2)n1)Nc1nc(-c2ccc(Br)cc2)cs1 +532397,O=C(CSc1ncn(-c2ccccc2)n1)Nc1nc(-c2ccc(Br)cc2)cs1,471.98959,[M+H]+,20.0,test,O=C(CSc1ncn(-c2ccccc2)n1)Nc1nc(-c2ccc(Br)cc2)cs1 +532398,O=C(CSc1ncn(-c2ccccc2)n1)Nc1nc(-c2ccc(Br)cc2)cs1,471.98959,[M+H]+,30.0,test,O=C(CSc1ncn(-c2ccccc2)n1)Nc1nc(-c2ccc(Br)cc2)cs1 +532399,O=C(CSc1ncn(-c2ccccc2)n1)Nc1nc(-c2ccc(Br)cc2)cs1,471.98959,[M+H]+,20.0,test,O=C(CSc1ncn(-c2ccccc2)n1)Nc1nc(-c2ccc(Br)cc2)cs1 +532400,O=C(CSc1ncn(-c2ccccc2)n1)Nc1nc(-c2ccc(Br)cc2)cs1,471.98959,[M+H]+,60.0,test,O=C(CSc1ncn(-c2ccccc2)n1)Nc1nc(-c2ccc(Br)cc2)cs1 +532401,O=S(=O)(NCc1ccco1)c1ccc(Cl)c(-c2nnc(-c3ccccc3)o2)c1,414.03208,[M-H]-,20.0,test,O=S(=O)(NCc1ccco1)c1ccc(Cl)c(-c2nnc(-c3ccccc3)o2)c1 +532402,O=S(=O)(NCc1ccco1)c1ccc(Cl)c(-c2nnc(-c3ccccc3)o2)c1,414.03208,[M-H]-,20.0,test,O=S(=O)(NCc1ccco1)c1ccc(Cl)c(-c2nnc(-c3ccccc3)o2)c1 +532403,O=S(=O)(NCc1ccco1)c1ccc(Cl)c(-c2nnc(-c3ccccc3)o2)c1,414.03208,[M-H]-,45.0,test,O=S(=O)(NCc1ccco1)c1ccc(Cl)c(-c2nnc(-c3ccccc3)o2)c1 +532404,O=S(=O)(NCc1ccco1)c1ccc(Cl)c(-c2nnc(-c3ccccc3)o2)c1,414.03208,[M-H]-,60.0,test,O=S(=O)(NCc1ccco1)c1ccc(Cl)c(-c2nnc(-c3ccccc3)o2)c1 +532405,O=S(=O)(NCc1ccco1)c1ccc(Cl)c(-c2nnc(-c3ccccc3)o2)c1,414.03208,[M-H]-,20.0,test,O=S(=O)(NCc1ccco1)c1ccc(Cl)c(-c2nnc(-c3ccccc3)o2)c1 +532406,O=S(=O)(NCc1ccco1)c1ccc(Cl)c(-c2nnc(-c3ccccc3)o2)c1,414.03208,[M-H]-,45.0,test,O=S(=O)(NCc1ccco1)c1ccc(Cl)c(-c2nnc(-c3ccccc3)o2)c1 +532407,O=S(=O)(NCc1ccco1)c1ccc(Cl)c(-c2nnc(-c3ccccc3)o2)c1,414.03208,[M-H]-,60.0,test,O=S(=O)(NCc1ccco1)c1ccc(Cl)c(-c2nnc(-c3ccccc3)o2)c1 +532408,O=S(=O)(NCc1ccco1)c1ccc(Cl)c(-c2nnc(-c3ccccc3)o2)c1,414.03208,[M-H]-,20.0,test,O=S(=O)(NCc1ccco1)c1ccc(Cl)c(-c2nnc(-c3ccccc3)o2)c1 +532409,O=S(=O)(NCc1ccco1)c1ccc(Cl)c(-c2nnc(-c3ccccc3)o2)c1,450.00876,[M+Cl]-,20.0,test,O=S(=O)(NCc1ccco1)c1ccc(Cl)c(-c2nnc(-c3ccccc3)o2)c1 +532410,O=S(=O)(NCc1ccco1)c1ccc(Cl)c(-c2nnc(-c3ccccc3)o2)c1,450.00876,[M+Cl]-,20.0,test,O=S(=O)(NCc1ccco1)c1ccc(Cl)c(-c2nnc(-c3ccccc3)o2)c1 +532411,O=S(=O)(NCc1ccco1)c1ccc(Cl)c(-c2nnc(-c3ccccc3)o2)c1,450.00876,[M+Cl]-,60.0,test,O=S(=O)(NCc1ccco1)c1ccc(Cl)c(-c2nnc(-c3ccccc3)o2)c1 +532412,O=S(=O)(NCc1ccco1)c1ccc(Cl)c(-c2nnc(-c3ccccc3)o2)c1,450.00876,[M+Cl]-,15.0,test,O=S(=O)(NCc1ccco1)c1ccc(Cl)c(-c2nnc(-c3ccccc3)o2)c1 +532413,O=S(=O)(NCc1ccco1)c1ccc(Cl)c(-c2nnc(-c3ccccc3)o2)c1,450.00876,[M+Cl]-,20.0,test,O=S(=O)(NCc1ccco1)c1ccc(Cl)c(-c2nnc(-c3ccccc3)o2)c1 +532414,O=S(=O)(NCc1ccco1)c1ccc(Cl)c(-c2nnc(-c3ccccc3)o2)c1,416.04663,[M+H]+,20.0,test,O=S(=O)(NCc1ccco1)c1ccc(Cl)c(-c2nnc(-c3ccccc3)o2)c1 +532415,O=S(=O)(NCc1ccco1)c1ccc(Cl)c(-c2nnc(-c3ccccc3)o2)c1,416.04663,[M+H]+,20.0,test,O=S(=O)(NCc1ccco1)c1ccc(Cl)c(-c2nnc(-c3ccccc3)o2)c1 +532416,O=S(=O)(NCc1ccco1)c1ccc(Cl)c(-c2nnc(-c3ccccc3)o2)c1,416.04663,[M+H]+,60.0,test,O=S(=O)(NCc1ccco1)c1ccc(Cl)c(-c2nnc(-c3ccccc3)o2)c1 +532417,O=S(=O)(NCc1ccco1)c1ccc(Cl)c(-c2nnc(-c3ccccc3)o2)c1,416.04663,[M+H]+,30.0,test,O=S(=O)(NCc1ccco1)c1ccc(Cl)c(-c2nnc(-c3ccccc3)o2)c1 +532418,O=S(=O)(NCc1ccco1)c1ccc(Cl)c(-c2nnc(-c3ccccc3)o2)c1,416.04663,[M+H]+,20.0,test,O=S(=O)(NCc1ccco1)c1ccc(Cl)c(-c2nnc(-c3ccccc3)o2)c1 +532419,O=S(=O)(NCc1ccco1)c1ccc(Cl)c(-c2nnc(-c3ccccc3)o2)c1,416.04663,[M+H]+,30.0,test,O=S(=O)(NCc1ccco1)c1ccc(Cl)c(-c2nnc(-c3ccccc3)o2)c1 +532420,O=S(=O)(NCc1ccco1)c1ccc(Cl)c(-c2nnc(-c3ccccc3)o2)c1,416.04663,[M+H]+,60.0,test,O=S(=O)(NCc1ccco1)c1ccc(Cl)c(-c2nnc(-c3ccccc3)o2)c1 +532421,O=S(=O)(NCc1ccco1)c1ccc(Cl)c(-c2nnc(-c3ccccc3)o2)c1,416.04663,[M+H]+,20.0,test,O=S(=O)(NCc1ccco1)c1ccc(Cl)c(-c2nnc(-c3ccccc3)o2)c1 +532422,Cc1noc(C(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)c1,388.09145,[M-H]-,20.0,test,Cc1cc(C(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)on1 +532423,Cc1noc(C(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)c1,388.09145,[M-H]-,20.0,test,Cc1cc(C(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)on1 +532424,Cc1noc(C(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)c1,388.09145,[M-H]-,60.0,test,Cc1cc(C(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)on1 +532425,Cc1noc(C(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)c1,388.09145,[M-H]-,30.0,test,Cc1cc(C(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)on1 +532426,Cc1noc(C(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)c1,388.09145,[M-H]-,20.0,test,Cc1cc(C(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)on1 +532427,Cc1noc(C(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)c1,388.09145,[M-H]-,60.0,test,Cc1cc(C(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)on1 +532428,Cc1noc(C(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)c1,388.09145,[M-H]-,30.0,test,Cc1cc(C(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)on1 +532429,Cc1noc(C(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)c1,388.09145,[M-H]-,20.0,test,Cc1cc(C(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)on1 +532430,Cc1noc(C(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)c1,424.06813,[M+Cl]-,20.0,test,Cc1cc(C(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)on1 +532431,Cc1noc(C(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)c1,424.06813,[M+Cl]-,20.0,test,Cc1cc(C(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)on1 +532432,Cc1noc(C(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)c1,424.06813,[M+Cl]-,60.0,test,Cc1cc(C(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)on1 +532433,Cc1noc(C(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)c1,424.06813,[M+Cl]-,15.0,test,Cc1cc(C(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)on1 +532434,Cc1noc(C(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)c1,424.06813,[M+Cl]-,20.0,test,Cc1cc(C(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)on1 +532435,Cc1noc(C(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)c1,434.09693,[M+FA]-,20.0,test,Cc1cc(C(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)on1 +532436,Cc1noc(C(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)c1,434.09693,[M+FA]-,20.0,test,Cc1cc(C(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)on1 +532437,Cc1noc(C(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)c1,434.09693,[M+FA]-,60.0,test,Cc1cc(C(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)on1 +532438,Cc1noc(C(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)c1,434.09693,[M+FA]-,15.0,test,Cc1cc(C(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)on1 +532439,Cc1noc(C(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)c1,434.09693,[M+FA]-,20.0,test,Cc1cc(C(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)on1 +532440,Cc1noc(C(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)c1,434.09693,[M+FA]-,60.0,test,Cc1cc(C(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)on1 +532441,Cc1noc(C(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)c1,434.09693,[M+FA]-,15.0,test,Cc1cc(C(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)on1 +532442,Cc1noc(C(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)c1,434.09693,[M+FA]-,20.0,test,Cc1cc(C(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)on1 +532443,CN1C(=O)N(c2cc(C(F)(F)F)c(C#N)cc2)C(=O)[C@]1(CO)c1ccccc1,388.09145,[M-H]-,20.0,test,CN1C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)[C@]1(CO)c1ccccc1 +532444,CN1C(=O)N(c2cc(C(F)(F)F)c(C#N)cc2)C(=O)[C@]1(CO)c1ccccc1,388.09145,[M-H]-,20.0,test,CN1C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)[C@]1(CO)c1ccccc1 +532445,CN1C(=O)N(c2cc(C(F)(F)F)c(C#N)cc2)C(=O)[C@]1(CO)c1ccccc1,388.09145,[M-H]-,60.0,test,CN1C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)[C@]1(CO)c1ccccc1 +532446,CN1C(=O)N(c2cc(C(F)(F)F)c(C#N)cc2)C(=O)[C@]1(CO)c1ccccc1,388.09145,[M-H]-,30.0,test,CN1C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)[C@]1(CO)c1ccccc1 +532447,CN1C(=O)N(c2cc(C(F)(F)F)c(C#N)cc2)C(=O)[C@]1(CO)c1ccccc1,388.09145,[M-H]-,20.0,test,CN1C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)[C@]1(CO)c1ccccc1 +532448,CN1C(=O)N(c2cc(C(F)(F)F)c(C#N)cc2)C(=O)[C@@]1(CO)c1ccccc1,434.09693,[M+FA]-,20.0,test,CN1C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)[C@@]1(CO)c1ccccc1 +532449,CN1C(=O)N(c2cc(C(F)(F)F)c(C#N)cc2)C(=O)[C@@]1(CO)c1ccccc1,434.09693,[M+FA]-,20.0,test,CN1C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)[C@@]1(CO)c1ccccc1 +532450,CN1C(=O)N(c2cc(C(F)(F)F)c(C#N)cc2)C(=O)[C@@]1(CO)c1ccccc1,434.09693,[M+FA]-,60.0,test,CN1C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)[C@@]1(CO)c1ccccc1 +532451,CN1C(=O)N(c2cc(C(F)(F)F)c(C#N)cc2)C(=O)[C@@]1(CO)c1ccccc1,434.09693,[M+FA]-,15.0,test,CN1C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)[C@@]1(CO)c1ccccc1 +532452,CN1C(=O)N(c2cc(C(F)(F)F)c(C#N)cc2)C(=O)[C@@]1(CO)c1ccccc1,434.09693,[M+FA]-,20.0,test,CN1C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)[C@@]1(CO)c1ccccc1 +532453,Cc1noc(C(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)c1,390.106,[M+H]+,20.0,test,Cc1cc(C(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)on1 +532454,Cc1noc(C(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)c1,390.106,[M+H]+,20.0,test,Cc1cc(C(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)on1 +532455,Cc1noc(C(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)c1,390.106,[M+H]+,30.0,test,Cc1cc(C(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)on1 +532456,Cc1noc(C(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)c1,390.106,[M+H]+,60.0,test,Cc1cc(C(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)on1 +532457,Cc1noc(C(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)c1,390.106,[M+H]+,15.0,test,Cc1cc(C(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)on1 +532458,Cc1noc(C(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)c1,390.106,[M+H]+,20.0,test,Cc1cc(C(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)on1 +532459,Cc1noc(C(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)c1,390.106,[M+H]+,60.0,test,Cc1cc(C(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)on1 +532460,Cc1noc(C(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)c1,390.106,[M+H]+,20.0,test,Cc1cc(C(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)on1 +532461,O=c1c2c(ncn1CC(O)c1ccc(OC(F)(F)F)cc1)n(-c1ccccc1)nn2,416.0976,[M-H]-,15.0,test,O=c1c2nnn(-c3ccccc3)c2ncn1CC(O)c1ccc(OC(F)(F)F)cc1 +532462,O=c1c2c(ncn1CC(O)c1ccc(OC(F)(F)F)cc1)n(-c1ccccc1)nn2,416.0976,[M-H]-,15.0,test,O=c1c2nnn(-c3ccccc3)c2ncn1CC(O)c1ccc(OC(F)(F)F)cc1 +532463,O=c1c2c(ncn1CC(O)c1ccc(OC(F)(F)F)cc1)n(-c1ccccc1)nn2,416.0976,[M-H]-,20.0,test,O=c1c2nnn(-c3ccccc3)c2ncn1CC(O)c1ccc(OC(F)(F)F)cc1 +532464,O=c1c2c(ncn1CC(O)c1ccc(OC(F)(F)F)cc1)n(-c1ccccc1)nn2,416.0976,[M-H]-,60.0,test,O=c1c2nnn(-c3ccccc3)c2ncn1CC(O)c1ccc(OC(F)(F)F)cc1 +532465,O=c1c2c(ncn1CC(O)c1ccc(OC(F)(F)F)cc1)n(-c1ccccc1)nn2,416.0976,[M-H]-,15.0,test,O=c1c2nnn(-c3ccccc3)c2ncn1CC(O)c1ccc(OC(F)(F)F)cc1 +532466,O=c1c2c(ncn1CC(O)c1ccc(OC(F)(F)F)cc1)n(-c1ccccc1)nn2,462.10308,[M+FA]-,20.0,test,O=c1c2nnn(-c3ccccc3)c2ncn1CC(O)c1ccc(OC(F)(F)F)cc1 +532467,O=c1c2c(ncn1CC(O)c1ccc(OC(F)(F)F)cc1)n(-c1ccccc1)nn2,462.10308,[M+FA]-,20.0,test,O=c1c2nnn(-c3ccccc3)c2ncn1CC(O)c1ccc(OC(F)(F)F)cc1 +532468,O=c1c2c(ncn1CC(O)c1ccc(OC(F)(F)F)cc1)n(-c1ccccc1)nn2,462.10308,[M+FA]-,60.0,test,O=c1c2nnn(-c3ccccc3)c2ncn1CC(O)c1ccc(OC(F)(F)F)cc1 +532469,O=c1c2c(ncn1CC(O)c1ccc(OC(F)(F)F)cc1)n(-c1ccccc1)nn2,462.10308,[M+FA]-,15.0,test,O=c1c2nnn(-c3ccccc3)c2ncn1CC(O)c1ccc(OC(F)(F)F)cc1 +532470,O=c1c2c(ncn1CC(O)c1ccc(OC(F)(F)F)cc1)n(-c1ccccc1)nn2,462.10308,[M+FA]-,20.0,test,O=c1c2nnn(-c3ccccc3)c2ncn1CC(O)c1ccc(OC(F)(F)F)cc1 +532471,O=c1c2c(ncn1CC(O)c1ccc(OC(F)(F)F)cc1)n(-c1ccccc1)nn2,418.11215,[M+H]+,20.0,test,O=c1c2nnn(-c3ccccc3)c2ncn1CC(O)c1ccc(OC(F)(F)F)cc1 +532472,O=c1c2c(ncn1CC(O)c1ccc(OC(F)(F)F)cc1)n(-c1ccccc1)nn2,418.11215,[M+H]+,20.0,test,O=c1c2nnn(-c3ccccc3)c2ncn1CC(O)c1ccc(OC(F)(F)F)cc1 +532473,O=c1c2c(ncn1CC(O)c1ccc(OC(F)(F)F)cc1)n(-c1ccccc1)nn2,418.11215,[M+H]+,60.0,test,O=c1c2nnn(-c3ccccc3)c2ncn1CC(O)c1ccc(OC(F)(F)F)cc1 +532474,O=c1c2c(ncn1CC(O)c1ccc(OC(F)(F)F)cc1)n(-c1ccccc1)nn2,418.11215,[M+H]+,30.0,test,O=c1c2nnn(-c3ccccc3)c2ncn1CC(O)c1ccc(OC(F)(F)F)cc1 +532475,O=c1c2c(ncn1CC(O)c1ccc(OC(F)(F)F)cc1)n(-c1ccccc1)nn2,418.11215,[M+H]+,20.0,test,O=c1c2nnn(-c3ccccc3)c2ncn1CC(O)c1ccc(OC(F)(F)F)cc1 +532476,O=c1c2c(ncn1CC(O)c1ccc(OC(F)(F)F)cc1)n(-c1ccccc1)nn2,418.11215,[M+H]+,60.0,test,O=c1c2nnn(-c3ccccc3)c2ncn1CC(O)c1ccc(OC(F)(F)F)cc1 +532477,O=c1c2c(ncn1CC(O)c1ccc(OC(F)(F)F)cc1)n(-c1ccccc1)nn2,418.11215,[M+H]+,30.0,test,O=c1c2nnn(-c3ccccc3)c2ncn1CC(O)c1ccc(OC(F)(F)F)cc1 +532478,O=c1c2c(ncn1CC(O)c1ccc(OC(F)(F)F)cc1)n(-c1ccccc1)nn2,418.11215,[M+H]+,20.0,test,O=c1c2nnn(-c3ccccc3)c2ncn1CC(O)c1ccc(OC(F)(F)F)cc1 +532479,N#CCc1ccccc1C#Cc1cc(F)c(CCC(=O)O)cc1,306.09358,[M-H]-,20.0,test,N#CCc1ccccc1C#Cc1ccc(CCC(=O)O)c(F)c1 +532480,N#CCc1ccccc1C#Cc1cc(F)c(CCC(=O)O)cc1,306.09358,[M-H]-,20.0,test,N#CCc1ccccc1C#Cc1ccc(CCC(=O)O)c(F)c1 +532481,N#CCc1ccccc1C#Cc1cc(F)c(CCC(=O)O)cc1,306.09358,[M-H]-,60.0,test,N#CCc1ccccc1C#Cc1ccc(CCC(=O)O)c(F)c1 +532482,N#CCc1ccccc1C#Cc1cc(F)c(CCC(=O)O)cc1,306.09358,[M-H]-,15.0,test,N#CCc1ccccc1C#Cc1ccc(CCC(=O)O)c(F)c1 +532483,N#CCc1ccccc1C#Cc1cc(F)c(CCC(=O)O)cc1,306.09358,[M-H]-,20.0,test,N#CCc1ccccc1C#Cc1ccc(CCC(=O)O)c(F)c1 +532484,O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)CS(=O)(=O)C/C1=C\c1ccc([N+](=O)[O-])cc1,413.0449,[M-H]-,20.0,test,O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)CS(=O)(=O)C/C1=C\c1ccc([N+](=O)[O-])cc1 +532485,O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)CS(=O)(=O)C/C1=C\c1ccc([N+](=O)[O-])cc1,413.0449,[M-H]-,20.0,test,O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)CS(=O)(=O)C/C1=C\c1ccc([N+](=O)[O-])cc1 +532486,O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)CS(=O)(=O)C/C1=C\c1ccc([N+](=O)[O-])cc1,413.0449,[M-H]-,60.0,test,O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)CS(=O)(=O)C/C1=C\c1ccc([N+](=O)[O-])cc1 +532487,O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)CS(=O)(=O)C/C1=C\c1ccc([N+](=O)[O-])cc1,413.0449,[M-H]-,30.0,test,O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)CS(=O)(=O)C/C1=C\c1ccc([N+](=O)[O-])cc1 +532488,O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)CS(=O)(=O)C/C1=C\c1ccc([N+](=O)[O-])cc1,413.0449,[M-H]-,20.0,test,O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)CS(=O)(=O)C/C1=C\c1ccc([N+](=O)[O-])cc1 +532489,O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)CS(=O)(=O)C/C1=C\c1ccc([N+](=O)[O-])cc1,413.0449,[M-H]-,60.0,test,O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)CS(=O)(=O)C/C1=C\c1ccc([N+](=O)[O-])cc1 +532490,O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)CS(=O)(=O)C/C1=C\c1ccc([N+](=O)[O-])cc1,413.0449,[M-H]-,30.0,test,O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)CS(=O)(=O)C/C1=C\c1ccc([N+](=O)[O-])cc1 +532491,O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)CS(=O)(=O)C/C1=C\c1ccc([N+](=O)[O-])cc1,413.0449,[M-H]-,20.0,test,O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)CS(=O)(=O)C/C1=C\c1ccc([N+](=O)[O-])cc1 +532492,O=c1[nH]c(Cc2ccccc2)nc2scc(-c3ccccc3)c12,317.07541,[M-H]-,20.0,test,O=c1[nH]c(Cc2ccccc2)nc2scc(-c3ccccc3)c12 +532493,O=c1[nH]c(Cc2ccccc2)nc2scc(-c3ccccc3)c12,317.07541,[M-H]-,20.0,test,O=c1[nH]c(Cc2ccccc2)nc2scc(-c3ccccc3)c12 +532494,O=c1[nH]c(Cc2ccccc2)nc2scc(-c3ccccc3)c12,317.07541,[M-H]-,60.0,test,O=c1[nH]c(Cc2ccccc2)nc2scc(-c3ccccc3)c12 +532495,O=c1[nH]c(Cc2ccccc2)nc2scc(-c3ccccc3)c12,317.07541,[M-H]-,20.0,test,O=c1[nH]c(Cc2ccccc2)nc2scc(-c3ccccc3)c12 +532496,O=c1[nH]c(Cc2ccccc2)nc2scc(-c3ccccc3)c12,317.07541,[M-H]-,60.0,test,O=c1[nH]c(Cc2ccccc2)nc2scc(-c3ccccc3)c12 +532497,O=c1[nH]c(Cc2ccccc2)nc2scc(-c3ccccc3)c12,317.07541,[M-H]-,20.0,test,O=c1[nH]c(Cc2ccccc2)nc2scc(-c3ccccc3)c12 +532498,O=C(Cc1cccc2ccccc12)Nc1ccc2scnc2c1,317.07541,[M-H]-,30.0,test,O=C(Cc1cccc2ccccc12)Nc1ccc2scnc2c1 +532499,O=C(Cc1cccc2ccccc12)Nc1ccc2scnc2c1,317.07541,[M-H]-,30.0,test,O=C(Cc1cccc2ccccc12)Nc1ccc2scnc2c1 +532500,O=C(Cc1cccc2ccccc12)Nc1ccc2scnc2c1,317.07541,[M-H]-,20.0,test,O=C(Cc1cccc2ccccc12)Nc1ccc2scnc2c1 +532501,O=C(Cc1cccc2ccccc12)Nc1ccc2scnc2c1,317.07541,[M-H]-,60.0,test,O=C(Cc1cccc2ccccc12)Nc1ccc2scnc2c1 +532502,O=C(Cc1cccc2ccccc12)Nc1ccc2scnc2c1,317.07541,[M-H]-,30.0,test,O=C(Cc1cccc2ccccc12)Nc1ccc2scnc2c1 +532503,O=C(Cc1cccc2ccccc12)Nc1ccc2scnc2c1,353.05208,[M+Cl]-,20.0,test,O=C(Cc1cccc2ccccc12)Nc1ccc2scnc2c1 +532504,O=C(Cc1cccc2ccccc12)Nc1ccc2scnc2c1,363.08089,[M+FA]-,20.0,test,O=C(Cc1cccc2ccccc12)Nc1ccc2scnc2c1 +532505,O=C(Cc1cccc2ccccc12)Nc1ccc2scnc2c1,363.08089,[M+FA]-,20.0,test,O=C(Cc1cccc2ccccc12)Nc1ccc2scnc2c1 +532506,O=C(Cc1cccc2ccccc12)Nc1ccc2scnc2c1,363.08089,[M+FA]-,60.0,test,O=C(Cc1cccc2ccccc12)Nc1ccc2scnc2c1 +532507,O=C(Cc1cccc2ccccc12)Nc1ccc2scnc2c1,363.08089,[M+FA]-,15.0,test,O=C(Cc1cccc2ccccc12)Nc1ccc2scnc2c1 +532508,O=C(Cc1cccc2ccccc12)Nc1ccc2scnc2c1,363.08089,[M+FA]-,20.0,test,O=C(Cc1cccc2ccccc12)Nc1ccc2scnc2c1 +532509,N#Cc1ccsc1NC(=O)C(c1ccccc1)c1ccccc1,317.07541,[M-H]-,20.0,test,N#Cc1ccsc1NC(=O)C(c1ccccc1)c1ccccc1 +532510,N#Cc1ccsc1NC(=O)C(c1ccccc1)c1ccccc1,317.07541,[M-H]-,20.0,test,N#Cc1ccsc1NC(=O)C(c1ccccc1)c1ccccc1 +532511,N#Cc1ccsc1NC(=O)C(c1ccccc1)c1ccccc1,317.07541,[M-H]-,60.0,test,N#Cc1ccsc1NC(=O)C(c1ccccc1)c1ccccc1 +532512,N#Cc1ccsc1NC(=O)C(c1ccccc1)c1ccccc1,317.07541,[M-H]-,30.0,test,N#Cc1ccsc1NC(=O)C(c1ccccc1)c1ccccc1 +532513,N#Cc1ccsc1NC(=O)C(c1ccccc1)c1ccccc1,317.07541,[M-H]-,20.0,test,N#Cc1ccsc1NC(=O)C(c1ccccc1)c1ccccc1 +532514,O=c1[nH]c(Cc2ccccc2)nc2scc(-c3ccccc3)c12,319.08996,[M+H]+,20.0,test,O=c1[nH]c(Cc2ccccc2)nc2scc(-c3ccccc3)c12 +532515,O=c1[nH]c(Cc2ccccc2)nc2scc(-c3ccccc3)c12,319.08996,[M+H]+,20.0,test,O=c1[nH]c(Cc2ccccc2)nc2scc(-c3ccccc3)c12 +532516,O=c1[nH]c(Cc2ccccc2)nc2scc(-c3ccccc3)c12,319.08996,[M+H]+,45.0,test,O=c1[nH]c(Cc2ccccc2)nc2scc(-c3ccccc3)c12 +532517,O=c1[nH]c(Cc2ccccc2)nc2scc(-c3ccccc3)c12,319.08996,[M+H]+,60.0,test,O=c1[nH]c(Cc2ccccc2)nc2scc(-c3ccccc3)c12 +532518,O=c1[nH]c(Cc2ccccc2)nc2scc(-c3ccccc3)c12,319.08996,[M+H]+,20.0,test,O=c1[nH]c(Cc2ccccc2)nc2scc(-c3ccccc3)c12 +532519,O=c1[nH]c(Cc2ccccc2)nc2scc(-c3ccccc3)c12,319.08996,[M+H]+,60.0,test,O=c1[nH]c(Cc2ccccc2)nc2scc(-c3ccccc3)c12 +532520,O=c1[nH]c(Cc2ccccc2)nc2scc(-c3ccccc3)c12,319.08996,[M+H]+,45.0,test,O=c1[nH]c(Cc2ccccc2)nc2scc(-c3ccccc3)c12 +532521,O=c1[nH]c(Cc2ccccc2)nc2scc(-c3ccccc3)c12,319.08996,[M+H]+,20.0,test,O=c1[nH]c(Cc2ccccc2)nc2scc(-c3ccccc3)c12 +532522,O=C(Cc1cccc2ccccc12)Nc1ccc2scnc2c1,319.08996,[M+H]+,20.0,test,O=C(Cc1cccc2ccccc12)Nc1ccc2scnc2c1 +532523,O=C(Cc1cccc2ccccc12)Nc1ccc2scnc2c1,319.08996,[M+H]+,20.0,test,O=C(Cc1cccc2ccccc12)Nc1ccc2scnc2c1 +532524,O=C(Cc1cccc2ccccc12)Nc1ccc2scnc2c1,319.08996,[M+H]+,45.0,test,O=C(Cc1cccc2ccccc12)Nc1ccc2scnc2c1 +532525,O=C(Cc1cccc2ccccc12)Nc1ccc2scnc2c1,319.08996,[M+H]+,60.0,test,O=C(Cc1cccc2ccccc12)Nc1ccc2scnc2c1 +532526,O=C(Cc1cccc2ccccc12)Nc1ccc2scnc2c1,319.08996,[M+H]+,20.0,test,O=C(Cc1cccc2ccccc12)Nc1ccc2scnc2c1 +532527,O=C(Cc1cccc2ccccc12)Nc1ccc2scnc2c1,319.08996,[M+H]+,60.0,test,O=C(Cc1cccc2ccccc12)Nc1ccc2scnc2c1 +532528,O=C(Cc1cccc2ccccc12)Nc1ccc2scnc2c1,319.08996,[M+H]+,45.0,test,O=C(Cc1cccc2ccccc12)Nc1ccc2scnc2c1 +532529,O=C(Cc1cccc2ccccc12)Nc1ccc2scnc2c1,319.08996,[M+H]+,20.0,test,O=C(Cc1cccc2ccccc12)Nc1ccc2scnc2c1 +532530,C=C=CC(=O)c1ccccc1C#Cc1ccc(OC)cc1,275.10666,[M+H]+,20.0,test,C=C=CC(=O)c1ccccc1C#Cc1ccc(OC)cc1 +532531,C=C=CC(=O)c1ccccc1C#Cc1ccc(OC)cc1,275.10666,[M+H]+,20.0,test,C=C=CC(=O)c1ccccc1C#Cc1ccc(OC)cc1 +532532,C=C=CC(=O)c1ccccc1C#Cc1ccc(OC)cc1,275.10666,[M+H]+,60.0,test,C=C=CC(=O)c1ccccc1C#Cc1ccc(OC)cc1 +532533,C=C=CC(=O)c1ccccc1C#Cc1ccc(OC)cc1,275.10666,[M+H]+,20.0,test,C=C=CC(=O)c1ccccc1C#Cc1ccc(OC)cc1 +532534,C=C=CC(=O)c1ccccc1C#Cc1ccc(OC)cc1,275.10666,[M+H]+,60.0,test,C=C=CC(=O)c1ccccc1C#Cc1ccc(OC)cc1 +532535,O=C(COC(=O)c1ccc(O)cc1O)c1ccc2ccccc2c1,321.07685,[M-H]-,20.0,test,O=C(COC(=O)c1ccc(O)cc1O)c1ccc2ccccc2c1 +532536,O=C(COC(=O)c1ccc(O)cc1O)c1ccc2ccccc2c1,321.07685,[M-H]-,20.0,test,O=C(COC(=O)c1ccc(O)cc1O)c1ccc2ccccc2c1 +532537,O=C(COC(=O)c1ccc(O)cc1O)c1ccc2ccccc2c1,321.07685,[M-H]-,60.0,test,O=C(COC(=O)c1ccc(O)cc1O)c1ccc2ccccc2c1 +532538,O=C(COC(=O)c1ccc(O)cc1O)c1ccc2ccccc2c1,321.07685,[M-H]-,15.0,test,O=C(COC(=O)c1ccc(O)cc1O)c1ccc2ccccc2c1 +532539,O=C(COC(=O)c1ccc(O)cc1O)c1ccc2ccccc2c1,321.07685,[M-H]-,20.0,test,O=C(COC(=O)c1ccc(O)cc1O)c1ccc2ccccc2c1 +532540,O=C(COC(=O)c1ccc(O)cc1O)c1ccc2ccccc2c1,321.07685,[M-H]-,20.0,test,O=C(COC(=O)c1ccc(O)cc1O)c1ccc2ccccc2c1 +532541,O=C(COC(=O)c1ccc(O)cc1O)c1ccc2ccccc2c1,321.07685,[M-H]-,15.0,test,O=C(COC(=O)c1ccc(O)cc1O)c1ccc2ccccc2c1 +532542,O=C(COC(=O)c1ccc(O)cc1O)c1ccc2ccccc2c1,321.07685,[M-H]-,60.0,test,O=C(COC(=O)c1ccc(O)cc1O)c1ccc2ccccc2c1 +532543,O=C(COC(=O)c1ccc(O)cc1O)c1ccc2ccccc2c1,357.05352,[M+Cl]-,20.0,test,O=C(COC(=O)c1ccc(O)cc1O)c1ccc2ccccc2c1 +532544,O=C(COC(=O)c1ccc(O)cc1O)c1ccc2ccccc2c1,357.05352,[M+Cl]-,20.0,test,O=C(COC(=O)c1ccc(O)cc1O)c1ccc2ccccc2c1 +532545,O=C(COC(=O)c1ccc(O)cc1O)c1ccc2ccccc2c1,357.05352,[M+Cl]-,60.0,test,O=C(COC(=O)c1ccc(O)cc1O)c1ccc2ccccc2c1 +532546,O=C(COC(=O)c1ccc(O)cc1O)c1ccc2ccccc2c1,357.05352,[M+Cl]-,15.0,test,O=C(COC(=O)c1ccc(O)cc1O)c1ccc2ccccc2c1 +532547,O=C(COC(=O)c1ccc(O)cc1O)c1ccc2ccccc2c1,357.05352,[M+Cl]-,20.0,test,O=C(COC(=O)c1ccc(O)cc1O)c1ccc2ccccc2c1 +532548,COC(=O)/C(=C1/OC(=O)C(c2ccccc2)=C1O)c1ccccc1,321.07685,[M-H]-,20.0,test,COC(=O)/C(=C1/OC(=O)C(c2ccccc2)=C1O)c1ccccc1 +532549,COC(=O)/C(=C1/OC(=O)C(c2ccccc2)=C1O)c1ccccc1,321.07685,[M-H]-,20.0,test,COC(=O)/C(=C1/OC(=O)C(c2ccccc2)=C1O)c1ccccc1 +532550,COC(=O)/C(=C1/OC(=O)C(c2ccccc2)=C1O)c1ccccc1,321.07685,[M-H]-,45.0,test,COC(=O)/C(=C1/OC(=O)C(c2ccccc2)=C1O)c1ccccc1 +532551,COC(=O)/C(=C1/OC(=O)C(c2ccccc2)=C1O)c1ccccc1,321.07685,[M-H]-,60.0,test,COC(=O)/C(=C1/OC(=O)C(c2ccccc2)=C1O)c1ccccc1 +532552,COC(=O)/C(=C1/OC(=O)C(c2ccccc2)=C1O)c1ccccc1,321.07685,[M-H]-,20.0,test,COC(=O)/C(=C1/OC(=O)C(c2ccccc2)=C1O)c1ccccc1 +532553,O=C(O)c1cc2c(ccc(N3CCN(S(=O)(=O)c4c(Cl)cccc4Cl)CC3)c2Cl)o1,486.96945,[M-H]-,20.0,test,O=C(O)c1cc2c(Cl)c(N3CCN(S(=O)(=O)c4c(Cl)cccc4Cl)CC3)ccc2o1 +532554,O=C(O)c1cc2c(ccc(N3CCN(S(=O)(=O)c4c(Cl)cccc4Cl)CC3)c2Cl)o1,486.96945,[M-H]-,20.0,test,O=C(O)c1cc2c(Cl)c(N3CCN(S(=O)(=O)c4c(Cl)cccc4Cl)CC3)ccc2o1 +532555,O=C(O)c1cc2c(ccc(N3CCN(S(=O)(=O)c4c(Cl)cccc4Cl)CC3)c2Cl)o1,486.96945,[M-H]-,60.0,test,O=C(O)c1cc2c(Cl)c(N3CCN(S(=O)(=O)c4c(Cl)cccc4Cl)CC3)ccc2o1 +532556,O=C(O)c1cc2c(ccc(N3CCN(S(=O)(=O)c4c(Cl)cccc4Cl)CC3)c2Cl)o1,486.96945,[M-H]-,15.0,test,O=C(O)c1cc2c(Cl)c(N3CCN(S(=O)(=O)c4c(Cl)cccc4Cl)CC3)ccc2o1 +532557,O=C(O)c1cc2c(ccc(N3CCN(S(=O)(=O)c4c(Cl)cccc4Cl)CC3)c2Cl)o1,486.96945,[M-H]-,20.0,test,O=C(O)c1cc2c(Cl)c(N3CCN(S(=O)(=O)c4c(Cl)cccc4Cl)CC3)ccc2o1 +532558,O=C(O)c1cc2c(ccc(N3CCN(S(=O)(=O)c4c(Cl)cccc4Cl)CC3)c2Cl)o1,486.96945,[M-H]-,60.0,test,O=C(O)c1cc2c(Cl)c(N3CCN(S(=O)(=O)c4c(Cl)cccc4Cl)CC3)ccc2o1 +532559,O=C(O)c1cc2c(ccc(N3CCN(S(=O)(=O)c4c(Cl)cccc4Cl)CC3)c2Cl)o1,486.96945,[M-H]-,15.0,test,O=C(O)c1cc2c(Cl)c(N3CCN(S(=O)(=O)c4c(Cl)cccc4Cl)CC3)ccc2o1 +532560,O=C(O)c1cc2c(ccc(N3CCN(S(=O)(=O)c4c(Cl)cccc4Cl)CC3)c2Cl)o1,486.96945,[M-H]-,20.0,test,O=C(O)c1cc2c(Cl)c(N3CCN(S(=O)(=O)c4c(Cl)cccc4Cl)CC3)ccc2o1 +532561,O=C(O)c1cc2c(ccc(N3CCN(S(=O)(=O)c4c(Cl)cccc4Cl)CC3)c2Cl)o1,488.984,[M+H]+,20.0,test,O=C(O)c1cc2c(Cl)c(N3CCN(S(=O)(=O)c4c(Cl)cccc4Cl)CC3)ccc2o1 +532562,O=C(O)c1cc2c(ccc(N3CCN(S(=O)(=O)c4c(Cl)cccc4Cl)CC3)c2Cl)o1,488.984,[M+H]+,20.0,test,O=C(O)c1cc2c(Cl)c(N3CCN(S(=O)(=O)c4c(Cl)cccc4Cl)CC3)ccc2o1 +532563,O=C(O)c1cc2c(ccc(N3CCN(S(=O)(=O)c4c(Cl)cccc4Cl)CC3)c2Cl)o1,488.984,[M+H]+,60.0,test,O=C(O)c1cc2c(Cl)c(N3CCN(S(=O)(=O)c4c(Cl)cccc4Cl)CC3)ccc2o1 +532564,O=C(O)c1cc2c(ccc(N3CCN(S(=O)(=O)c4c(Cl)cccc4Cl)CC3)c2Cl)o1,488.984,[M+H]+,30.0,test,O=C(O)c1cc2c(Cl)c(N3CCN(S(=O)(=O)c4c(Cl)cccc4Cl)CC3)ccc2o1 +532565,O=C(O)c1cc2c(ccc(N3CCN(S(=O)(=O)c4c(Cl)cccc4Cl)CC3)c2Cl)o1,488.984,[M+H]+,20.0,test,O=C(O)c1cc2c(Cl)c(N3CCN(S(=O)(=O)c4c(Cl)cccc4Cl)CC3)ccc2o1 +532566,C/C=C(/C)c1c(Cl)c(O)c(C)c2c1Oc1c(Cl)c(O)c(Cl)c(C)c1C(=O)O2,426.99123,[M-H]-,20.0,test,C/C=C(/C)c1c(Cl)c(O)c(C)c2c1Oc1c(Cl)c(O)c(Cl)c(C)c1C(=O)O2 +532567,C/C=C(/C)c1c(Cl)c(O)c(C)c2c1Oc1c(Cl)c(O)c(Cl)c(C)c1C(=O)O2,426.99123,[M-H]-,20.0,test,C/C=C(/C)c1c(Cl)c(O)c(C)c2c1Oc1c(Cl)c(O)c(Cl)c(C)c1C(=O)O2 +532568,C/C=C(/C)c1c(Cl)c(O)c(C)c2c1Oc1c(Cl)c(O)c(Cl)c(C)c1C(=O)O2,426.99123,[M-H]-,60.0,test,C/C=C(/C)c1c(Cl)c(O)c(C)c2c1Oc1c(Cl)c(O)c(Cl)c(C)c1C(=O)O2 +532569,C/C=C(/C)c1c(Cl)c(O)c(C)c2c1Oc1c(Cl)c(O)c(Cl)c(C)c1C(=O)O2,426.99123,[M-H]-,30.0,test,C/C=C(/C)c1c(Cl)c(O)c(C)c2c1Oc1c(Cl)c(O)c(Cl)c(C)c1C(=O)O2 +532570,C/C=C(/C)c1c(Cl)c(O)c(C)c2c1Oc1c(Cl)c(O)c(Cl)c(C)c1C(=O)O2,426.99123,[M-H]-,20.0,test,C/C=C(/C)c1c(Cl)c(O)c(C)c2c1Oc1c(Cl)c(O)c(Cl)c(C)c1C(=O)O2 +532571,C/C=C(/C)c1c(Cl)c(O)c(C)c2c1Oc1c(Cl)c(O)c(Cl)c(C)c1C(=O)O2,426.99123,[M-H]-,60.0,test,C/C=C(/C)c1c(Cl)c(O)c(C)c2c1Oc1c(Cl)c(O)c(Cl)c(C)c1C(=O)O2 +532572,C/C=C(/C)c1c(Cl)c(O)c(C)c2c1Oc1c(Cl)c(O)c(Cl)c(C)c1C(=O)O2,426.99123,[M-H]-,30.0,test,C/C=C(/C)c1c(Cl)c(O)c(C)c2c1Oc1c(Cl)c(O)c(Cl)c(C)c1C(=O)O2 +532573,C/C=C(/C)c1c(Cl)c(O)c(C)c2c1Oc1c(Cl)c(O)c(Cl)c(C)c1C(=O)O2,426.99123,[M-H]-,20.0,test,C/C=C(/C)c1c(Cl)c(O)c(C)c2c1Oc1c(Cl)c(O)c(Cl)c(C)c1C(=O)O2 +532574,COC(=O)c1nn(Cc2ccc(Cl)cc2)c2c1Cc1ccccc1-2,339.08948,[M+H]+,20.0,test,COC(=O)c1nn(Cc2ccc(Cl)cc2)c2c1Cc1ccccc1-2 +532575,COC(=O)c1nn(Cc2ccc(Cl)cc2)c2c1Cc1ccccc1-2,339.08948,[M+H]+,20.0,test,COC(=O)c1nn(Cc2ccc(Cl)cc2)c2c1Cc1ccccc1-2 +532576,COC(=O)c1nn(Cc2ccc(Cl)cc2)c2c1Cc1ccccc1-2,339.08948,[M+H]+,60.0,test,COC(=O)c1nn(Cc2ccc(Cl)cc2)c2c1Cc1ccccc1-2 +532577,COC(=O)c1nn(Cc2ccc(Cl)cc2)c2c1Cc1ccccc1-2,339.08948,[M+H]+,30.0,test,COC(=O)c1nn(Cc2ccc(Cl)cc2)c2c1Cc1ccccc1-2 +532578,COC(=O)c1nn(Cc2ccc(Cl)cc2)c2c1Cc1ccccc1-2,339.08948,[M+H]+,20.0,test,COC(=O)c1nn(Cc2ccc(Cl)cc2)c2c1Cc1ccccc1-2 +532579,Cc1ccc(-c2cc3ncc(-c4ccc(Cl)cc4)c(N)n3n2)cc1,333.09125,[M-H]-,20.0,test,Cc1ccc(-c2cc3ncc(-c4ccc(Cl)cc4)c(N)n3n2)cc1 +532580,Cc1ccc(-c2cc3ncc(-c4ccc(Cl)cc4)c(N)n3n2)cc1,333.09125,[M-H]-,60.0,test,Cc1ccc(-c2cc3ncc(-c4ccc(Cl)cc4)c(N)n3n2)cc1 +532581,Cc1ccc(-c2cc3ncc(-c4ccc(Cl)cc4)c(N)n3n2)cc1,333.09125,[M-H]-,20.0,test,Cc1ccc(-c2cc3ncc(-c4ccc(Cl)cc4)c(N)n3n2)cc1 +532582,Cc1ccc(-c2cc3ncc(-c4ccc(Cl)cc4)c(N)n3n2)cc1,333.09125,[M-H]-,60.0,test,Cc1ccc(-c2cc3ncc(-c4ccc(Cl)cc4)c(N)n3n2)cc1 +532583,Cc1ccc(-c2cc3ncc(-c4ccc(Cl)cc4)c(N)n3n2)cc1,335.1058,[M+H]+,20.0,test,Cc1ccc(-c2cc3ncc(-c4ccc(Cl)cc4)c(N)n3n2)cc1 +532584,Cc1ccc(-c2cc3ncc(-c4ccc(Cl)cc4)c(N)n3n2)cc1,335.1058,[M+H]+,20.0,test,Cc1ccc(-c2cc3ncc(-c4ccc(Cl)cc4)c(N)n3n2)cc1 +532585,Cc1ccc(-c2cc3ncc(-c4ccc(Cl)cc4)c(N)n3n2)cc1,335.1058,[M+H]+,60.0,test,Cc1ccc(-c2cc3ncc(-c4ccc(Cl)cc4)c(N)n3n2)cc1 +532586,Cc1ccc(-c2cc3ncc(-c4ccc(Cl)cc4)c(N)n3n2)cc1,335.1058,[M+H]+,15.0,test,Cc1ccc(-c2cc3ncc(-c4ccc(Cl)cc4)c(N)n3n2)cc1 +532587,Cc1ccc(-c2cc3ncc(-c4ccc(Cl)cc4)c(N)n3n2)cc1,335.1058,[M+H]+,20.0,test,Cc1ccc(-c2cc3ncc(-c4ccc(Cl)cc4)c(N)n3n2)cc1 +532588,Cc1ccc(-c2cc3ncc(-c4ccc(Cl)cc4)c(N)n3n2)cc1,335.1058,[M+H]+,60.0,test,Cc1ccc(-c2cc3ncc(-c4ccc(Cl)cc4)c(N)n3n2)cc1 +532589,Cc1ccc(-c2cc3ncc(-c4ccc(Cl)cc4)c(N)n3n2)cc1,335.1058,[M+H]+,20.0,test,Cc1ccc(-c2cc3ncc(-c4ccc(Cl)cc4)c(N)n3n2)cc1 +532590,Cc1cc(Cl)ccc1OCC(=O)Oc1cccc2ccccc12,327.07825,[M+H]+,20.0,test,Cc1cc(Cl)ccc1OCC(=O)Oc1cccc2ccccc12 +532591,Cc1cc(Cl)ccc1OCC(=O)Oc1cccc2ccccc12,327.07825,[M+H]+,20.0,test,Cc1cc(Cl)ccc1OCC(=O)Oc1cccc2ccccc12 +532592,Cc1cc(Cl)ccc1OCC(=O)Oc1cccc2ccccc12,327.07825,[M+H]+,45.0,test,Cc1cc(Cl)ccc1OCC(=O)Oc1cccc2ccccc12 +532593,Cc1cc(Cl)ccc1OCC(=O)Oc1cccc2ccccc12,327.07825,[M+H]+,60.0,test,Cc1cc(Cl)ccc1OCC(=O)Oc1cccc2ccccc12 +532594,Cc1cc(Cl)ccc1OCC(=O)Oc1cccc2ccccc12,327.07825,[M+H]+,20.0,test,Cc1cc(Cl)ccc1OCC(=O)Oc1cccc2ccccc12 +532595,Cc1nc(-c2ccc3c(c2)CCN3C(=O)c2ccc(F)cc2)cs1,339.09619,[M+H]+,20.0,test,Cc1nc(-c2ccc3c(c2)CCN3C(=O)c2ccc(F)cc2)cs1 +532596,Cc1nc(-c2ccc3c(c2)CCN3C(=O)c2ccc(F)cc2)cs1,339.09619,[M+H]+,20.0,test,Cc1nc(-c2ccc3c(c2)CCN3C(=O)c2ccc(F)cc2)cs1 +532597,Cc1nc(-c2ccc3c(c2)CCN3C(=O)c2ccc(F)cc2)cs1,339.09619,[M+H]+,45.0,test,Cc1nc(-c2ccc3c(c2)CCN3C(=O)c2ccc(F)cc2)cs1 +532598,Cc1nc(-c2ccc3c(c2)CCN3C(=O)c2ccc(F)cc2)cs1,339.09619,[M+H]+,60.0,test,Cc1nc(-c2ccc3c(c2)CCN3C(=O)c2ccc(F)cc2)cs1 +532599,Cc1nc(-c2ccc3c(c2)CCN3C(=O)c2ccc(F)cc2)cs1,339.09619,[M+H]+,20.0,test,Cc1nc(-c2ccc3c(c2)CCN3C(=O)c2ccc(F)cc2)cs1 +532600,Cc1nc(-c2ccc3c(c2)CCN3C(=O)c2ccc(F)cc2)cs1,339.09619,[M+H]+,60.0,test,Cc1nc(-c2ccc3c(c2)CCN3C(=O)c2ccc(F)cc2)cs1 +532601,Cc1nc(-c2ccc3c(c2)CCN3C(=O)c2ccc(F)cc2)cs1,339.09619,[M+H]+,45.0,test,Cc1nc(-c2ccc3c(c2)CCN3C(=O)c2ccc(F)cc2)cs1 +532602,Cc1nc(-c2ccc3c(c2)CCN3C(=O)c2ccc(F)cc2)cs1,339.09619,[M+H]+,20.0,test,Cc1nc(-c2ccc3c(c2)CCN3C(=O)c2ccc(F)cc2)cs1 +532603,O=S(=O)(c1ccc2nncn2c1)N(Cc1ccccc1)c1cccc(F)c1,427.08818,[M+FA]-,15.0,test,O=S(=O)(c1ccc2nncn2c1)N(Cc1ccccc1)c1cccc(F)c1 +532604,O=S(=O)(c1ccc2nncn2c1)N(Cc1ccccc1)c1cccc(F)c1,427.08818,[M+FA]-,15.0,test,O=S(=O)(c1ccc2nncn2c1)N(Cc1ccccc1)c1cccc(F)c1 +532605,O=S(=O)(c1ccc2nncn2c1)N(Cc1ccccc1)c1cccc(F)c1,427.08818,[M+FA]-,20.0,test,O=S(=O)(c1ccc2nncn2c1)N(Cc1ccccc1)c1cccc(F)c1 +532606,O=S(=O)(c1ccc2nncn2c1)N(Cc1ccccc1)c1cccc(F)c1,427.08818,[M+FA]-,60.0,test,O=S(=O)(c1ccc2nncn2c1)N(Cc1ccccc1)c1cccc(F)c1 +532607,O=S(=O)(c1ccc2nncn2c1)N(Cc1ccccc1)c1cccc(F)c1,427.08818,[M+FA]-,15.0,test,O=S(=O)(c1ccc2nncn2c1)N(Cc1ccccc1)c1cccc(F)c1 +532608,O=S(=O)(c1ccc2nncn2c1)N(Cc1ccccc1)c1cccc(F)c1,383.09725,[M+H]+,20.0,test,O=S(=O)(c1ccc2nncn2c1)N(Cc1ccccc1)c1cccc(F)c1 +532609,O=S(=O)(c1ccc2nncn2c1)N(Cc1ccccc1)c1cccc(F)c1,383.09725,[M+H]+,20.0,test,O=S(=O)(c1ccc2nncn2c1)N(Cc1ccccc1)c1cccc(F)c1 +532610,O=S(=O)(c1ccc2nncn2c1)N(Cc1ccccc1)c1cccc(F)c1,383.09725,[M+H]+,45.0,test,O=S(=O)(c1ccc2nncn2c1)N(Cc1ccccc1)c1cccc(F)c1 +532611,O=S(=O)(c1ccc2nncn2c1)N(Cc1ccccc1)c1cccc(F)c1,383.09725,[M+H]+,60.0,test,O=S(=O)(c1ccc2nncn2c1)N(Cc1ccccc1)c1cccc(F)c1 +532612,O=S(=O)(c1ccc2nncn2c1)N(Cc1ccccc1)c1cccc(F)c1,383.09725,[M+H]+,20.0,test,O=S(=O)(c1ccc2nncn2c1)N(Cc1ccccc1)c1cccc(F)c1 +532613,O=S(=O)(c1ccc2nncn2c1)N(Cc1ccccc1)c1cccc(F)c1,383.09725,[M+H]+,45.0,test,O=S(=O)(c1ccc2nncn2c1)N(Cc1ccccc1)c1cccc(F)c1 +532614,O=S(=O)(c1ccc2nncn2c1)N(Cc1ccccc1)c1cccc(F)c1,383.09725,[M+H]+,60.0,test,O=S(=O)(c1ccc2nncn2c1)N(Cc1ccccc1)c1cccc(F)c1 +532615,O=S(=O)(c1ccc2nncn2c1)N(Cc1ccccc1)c1cccc(F)c1,383.09725,[M+H]+,20.0,test,O=S(=O)(c1ccc2nncn2c1)N(Cc1ccccc1)c1cccc(F)c1 +532616,O=C(O)c1c2c(nc3ccccc13)/C(=C\c1ccco1)CCC2,304.09792,[M-H]-,20.0,test,O=C(O)c1c2c(nc3ccccc13)/C(=C\c1ccco1)CCC2 +532617,O=C(O)c1c2c(nc3ccccc13)/C(=C\c1ccco1)CCC2,304.09792,[M-H]-,20.0,test,O=C(O)c1c2c(nc3ccccc13)/C(=C\c1ccco1)CCC2 +532618,O=C(O)c1c2c(nc3ccccc13)/C(=C\c1ccco1)CCC2,304.09792,[M-H]-,60.0,test,O=C(O)c1c2c(nc3ccccc13)/C(=C\c1ccco1)CCC2 +532619,O=C(O)c1c2c(nc3ccccc13)/C(=C\c1ccco1)CCC2,304.09792,[M-H]-,30.0,test,O=C(O)c1c2c(nc3ccccc13)/C(=C\c1ccco1)CCC2 +532620,O=C(O)c1c2c(nc3ccccc13)/C(=C\c1ccco1)CCC2,304.09792,[M-H]-,20.0,test,O=C(O)c1c2c(nc3ccccc13)/C(=C\c1ccco1)CCC2 +532621,O=C(O)c1c2c(nc3ccccc13)/C(=C\c1ccco1)CCC2,304.09792,[M-H]-,20.0,test,O=C(O)c1c2c(nc3ccccc13)/C(=C\c1ccco1)CCC2 +532622,O=C(O)c1c2c(nc3ccccc13)/C(=C\c1ccco1)CCC2,304.09792,[M-H]-,30.0,test,O=C(O)c1c2c(nc3ccccc13)/C(=C\c1ccco1)CCC2 +532623,O=C(O)c1c2c(nc3ccccc13)/C(=C\c1ccco1)CCC2,304.09792,[M-H]-,60.0,test,O=C(O)c1c2c(nc3ccccc13)/C(=C\c1ccco1)CCC2 +532624,Cc1cccc(NC(=O)c2ccc(C(=O)c3ccccc3)o2)c1,304.09792,[M-H]-,20.0,test,Cc1cccc(NC(=O)c2ccc(C(=O)c3ccccc3)o2)c1 +532625,Cc1cccc(NC(=O)c2ccc(C(=O)c3ccccc3)o2)c1,304.09792,[M-H]-,20.0,test,Cc1cccc(NC(=O)c2ccc(C(=O)c3ccccc3)o2)c1 +532626,Cc1cccc(NC(=O)c2ccc(C(=O)c3ccccc3)o2)c1,304.09792,[M-H]-,60.0,test,Cc1cccc(NC(=O)c2ccc(C(=O)c3ccccc3)o2)c1 +532627,Cc1cccc(NC(=O)c2ccc(C(=O)c3ccccc3)o2)c1,304.09792,[M-H]-,30.0,test,Cc1cccc(NC(=O)c2ccc(C(=O)c3ccccc3)o2)c1 +532628,Cc1cccc(NC(=O)c2ccc(C(=O)c3ccccc3)o2)c1,304.09792,[M-H]-,20.0,test,Cc1cccc(NC(=O)c2ccc(C(=O)c3ccccc3)o2)c1 +532629,O=C(Cc1coc2ccc3ccccc3c12)NCc1ccco1,306.11247,[M+H]+,20.0,test,O=C(Cc1coc2ccc3ccccc3c12)NCc1ccco1 +532630,O=C(Cc1coc2ccc3ccccc3c12)NCc1ccco1,306.11247,[M+H]+,20.0,test,O=C(Cc1coc2ccc3ccccc3c12)NCc1ccco1 +532631,O=C(Cc1coc2ccc3ccccc3c12)NCc1ccco1,306.11247,[M+H]+,60.0,test,O=C(Cc1coc2ccc3ccccc3c12)NCc1ccco1 +532632,O=C(Cc1coc2ccc3ccccc3c12)NCc1ccco1,306.11247,[M+H]+,15.0,test,O=C(Cc1coc2ccc3ccccc3c12)NCc1ccco1 +532633,O=C(Cc1coc2ccc3ccccc3c12)NCc1ccco1,306.11247,[M+H]+,20.0,test,O=C(Cc1coc2ccc3ccccc3c12)NCc1ccco1 +532634,CC(OC(=O)c1ccc2ccccc2n1)C(=O)c1ccccc1,306.11247,[M+H]+,20.0,test,CC(OC(=O)c1ccc2ccccc2n1)C(=O)c1ccccc1 +532635,CC(OC(=O)c1ccc2ccccc2n1)C(=O)c1ccccc1,306.11247,[M+H]+,20.0,test,CC(OC(=O)c1ccc2ccccc2n1)C(=O)c1ccccc1 +532636,CC(OC(=O)c1ccc2ccccc2n1)C(=O)c1ccccc1,306.11247,[M+H]+,60.0,test,CC(OC(=O)c1ccc2ccccc2n1)C(=O)c1ccccc1 +532637,CC(OC(=O)c1ccc2ccccc2n1)C(=O)c1ccccc1,306.11247,[M+H]+,30.0,test,CC(OC(=O)c1ccc2ccccc2n1)C(=O)c1ccccc1 +532638,CC(OC(=O)c1ccc2ccccc2n1)C(=O)c1ccccc1,306.11247,[M+H]+,20.0,test,CC(OC(=O)c1ccc2ccccc2n1)C(=O)c1ccccc1 +532639,CC(OC(=O)c1ccc2ccccc2n1)C(=O)c1ccccc1,306.11247,[M+H]+,30.0,test,CC(OC(=O)c1ccc2ccccc2n1)C(=O)c1ccccc1 +532640,CC(OC(=O)c1ccc2ccccc2n1)C(=O)c1ccccc1,306.11247,[M+H]+,20.0,test,CC(OC(=O)c1ccc2ccccc2n1)C(=O)c1ccccc1 +532641,CC(OC(=O)c1ccc2ccccc2n1)C(=O)c1ccccc1,306.11247,[M+H]+,60.0,test,CC(OC(=O)c1ccc2ccccc2n1)C(=O)c1ccccc1 +532642,CC(OC(=O)c1ccc2ccccc2n1)C(=O)c1ccccc1,323.13902,[M+NH4]+,20.0,test,CC(OC(=O)c1ccc2ccccc2n1)C(=O)c1ccccc1 +532643,CC(OC(=O)c1ccc2ccccc2n1)C(=O)c1ccccc1,323.13902,[M+NH4]+,20.0,test,CC(OC(=O)c1ccc2ccccc2n1)C(=O)c1ccccc1 +532644,CC(OC(=O)c1ccc2ccccc2n1)C(=O)c1ccccc1,323.13902,[M+NH4]+,60.0,test,CC(OC(=O)c1ccc2ccccc2n1)C(=O)c1ccccc1 +532645,CC(OC(=O)c1ccc2ccccc2n1)C(=O)c1ccccc1,323.13902,[M+NH4]+,30.0,test,CC(OC(=O)c1ccc2ccccc2n1)C(=O)c1ccccc1 +532646,CC(OC(=O)c1ccc2ccccc2n1)C(=O)c1ccccc1,323.13902,[M+NH4]+,20.0,test,CC(OC(=O)c1ccc2ccccc2n1)C(=O)c1ccccc1 +532647,O=C(c1cc2ccccc2c(=O)o1)N1CCCc2ccccc21,306.11247,[M+H]+,20.0,test,O=C(c1cc2ccccc2c(=O)o1)N1CCCc2ccccc21 +532648,O=C(c1cc2ccccc2c(=O)o1)N1CCCc2ccccc21,306.11247,[M+H]+,20.0,test,O=C(c1cc2ccccc2c(=O)o1)N1CCCc2ccccc21 +532649,O=C(c1cc2ccccc2c(=O)o1)N1CCCc2ccccc21,306.11247,[M+H]+,60.0,test,O=C(c1cc2ccccc2c(=O)o1)N1CCCc2ccccc21 +532650,O=C(c1cc2ccccc2c(=O)o1)N1CCCc2ccccc21,306.11247,[M+H]+,30.0,test,O=C(c1cc2ccccc2c(=O)o1)N1CCCc2ccccc21 +532651,O=C(c1cc2ccccc2c(=O)o1)N1CCCc2ccccc21,306.11247,[M+H]+,20.0,test,O=C(c1cc2ccccc2c(=O)o1)N1CCCc2ccccc21 +532652,O=C(c1cc2ccccc2c(=O)o1)N1CCCc2ccccc21,306.11247,[M+H]+,60.0,test,O=C(c1cc2ccccc2c(=O)o1)N1CCCc2ccccc21 +532653,O=C(c1cc2ccccc2c(=O)o1)N1CCCc2ccccc21,306.11247,[M+H]+,30.0,test,O=C(c1cc2ccccc2c(=O)o1)N1CCCc2ccccc21 +532654,O=C(c1cc2ccccc2c(=O)o1)N1CCCc2ccccc21,306.11247,[M+H]+,20.0,test,O=C(c1cc2ccccc2c(=O)o1)N1CCCc2ccccc21 +532655,CC(=O)Nc1ccc(OC(=O)c2cccc3ccccc23)cc1,306.11247,[M+H]+,20.0,test,CC(=O)Nc1ccc(OC(=O)c2cccc3ccccc23)cc1 +532656,CC(=O)Nc1ccc(OC(=O)c2cccc3ccccc23)cc1,306.11247,[M+H]+,20.0,test,CC(=O)Nc1ccc(OC(=O)c2cccc3ccccc23)cc1 +532657,CC(=O)Nc1ccc(OC(=O)c2cccc3ccccc23)cc1,306.11247,[M+H]+,15.0,test,CC(=O)Nc1ccc(OC(=O)c2cccc3ccccc23)cc1 +532658,CC(=O)Nc1ccc(OC(=O)c2cccc3ccccc23)cc1,306.11247,[M+H]+,60.0,test,CC(=O)Nc1ccc(OC(=O)c2cccc3ccccc23)cc1 +532659,CC(=O)Nc1ccc(OC(=O)c2cccc3ccccc23)cc1,306.11247,[M+H]+,30.0,test,CC(=O)Nc1ccc(OC(=O)c2cccc3ccccc23)cc1 +532660,CC(=O)Nc1ccc(OC(=O)c2cccc3ccccc23)cc1,306.11247,[M+H]+,20.0,test,CC(=O)Nc1ccc(OC(=O)c2cccc3ccccc23)cc1 +532661,CC(=O)Nc1ccc(OC(=O)c2cccc3ccccc23)cc1,306.11247,[M+H]+,20.0,test,CC(=O)Nc1ccc(OC(=O)c2cccc3ccccc23)cc1 +532662,CC(=O)Nc1ccc(OC(=O)c2cccc3ccccc23)cc1,306.11247,[M+H]+,60.0,test,CC(=O)Nc1ccc(OC(=O)c2cccc3ccccc23)cc1 +532663,CC(=O)Nc1ccc(OC(=O)c2cccc3ccccc23)cc1,306.11247,[M+H]+,30.0,test,CC(=O)Nc1ccc(OC(=O)c2cccc3ccccc23)cc1 +532664,O=C(Cc1ccc2ccccc2c1)Nc1ccc2c(c1)OCO2,306.11247,[M+H]+,20.0,test,O=C(Cc1ccc2ccccc2c1)Nc1ccc2c(c1)OCO2 +532665,O=C(Cc1ccc2ccccc2c1)Nc1ccc2c(c1)OCO2,306.11247,[M+H]+,20.0,test,O=C(Cc1ccc2ccccc2c1)Nc1ccc2c(c1)OCO2 +532666,O=C(Cc1ccc2ccccc2c1)Nc1ccc2c(c1)OCO2,306.11247,[M+H]+,60.0,test,O=C(Cc1ccc2ccccc2c1)Nc1ccc2c(c1)OCO2 +532667,O=C(Cc1ccc2ccccc2c1)Nc1ccc2c(c1)OCO2,306.11247,[M+H]+,30.0,test,O=C(Cc1ccc2ccccc2c1)Nc1ccc2c(c1)OCO2 +532668,O=C(Cc1ccc2ccccc2c1)Nc1ccc2c(c1)OCO2,306.11247,[M+H]+,20.0,test,O=C(Cc1ccc2ccccc2c1)Nc1ccc2c(c1)OCO2 +532669,Cc1cccc(NC(=O)c2ccc(C(=O)c3ccccc3)o2)c1,306.11247,[M+H]+,20.0,test,Cc1cccc(NC(=O)c2ccc(C(=O)c3ccccc3)o2)c1 +532670,Cc1cccc(NC(=O)c2ccc(C(=O)c3ccccc3)o2)c1,306.11247,[M+H]+,20.0,test,Cc1cccc(NC(=O)c2ccc(C(=O)c3ccccc3)o2)c1 +532671,Cc1cccc(NC(=O)c2ccc(C(=O)c3ccccc3)o2)c1,306.11247,[M+H]+,45.0,test,Cc1cccc(NC(=O)c2ccc(C(=O)c3ccccc3)o2)c1 +532672,Cc1cccc(NC(=O)c2ccc(C(=O)c3ccccc3)o2)c1,306.11247,[M+H]+,60.0,test,Cc1cccc(NC(=O)c2ccc(C(=O)c3ccccc3)o2)c1 +532673,Cc1cccc(NC(=O)c2ccc(C(=O)c3ccccc3)o2)c1,306.11247,[M+H]+,20.0,test,Cc1cccc(NC(=O)c2ccc(C(=O)c3ccccc3)o2)c1 +532674,Cc1cccc(NC(=O)c2ccc(C(=O)c3ccccc3)o2)c1,306.11247,[M+H]+,60.0,test,Cc1cccc(NC(=O)c2ccc(C(=O)c3ccccc3)o2)c1 +532675,Cc1cccc(NC(=O)c2ccc(C(=O)c3ccccc3)o2)c1,306.11247,[M+H]+,45.0,test,Cc1cccc(NC(=O)c2ccc(C(=O)c3ccccc3)o2)c1 +532676,Cc1cccc(NC(=O)c2ccc(C(=O)c3ccccc3)o2)c1,306.11247,[M+H]+,20.0,test,Cc1cccc(NC(=O)c2ccc(C(=O)c3ccccc3)o2)c1 +532677,O=C(O)c1c2c(nc3ccccc13)/C(=C\c1ccco1)CCC2,306.11247,[M+H]+,20.0,test,O=C(O)c1c2c(nc3ccccc13)/C(=C\c1ccco1)CCC2 +532678,O=C(O)c1c2c(nc3ccccc13)/C(=C\c1ccco1)CCC2,306.11247,[M+H]+,20.0,test,O=C(O)c1c2c(nc3ccccc13)/C(=C\c1ccco1)CCC2 +532679,O=C(O)c1c2c(nc3ccccc13)/C(=C\c1ccco1)CCC2,306.11247,[M+H]+,45.0,test,O=C(O)c1c2c(nc3ccccc13)/C(=C\c1ccco1)CCC2 +532680,O=C(O)c1c2c(nc3ccccc13)/C(=C\c1ccco1)CCC2,306.11247,[M+H]+,60.0,test,O=C(O)c1c2c(nc3ccccc13)/C(=C\c1ccco1)CCC2 +532681,O=C(O)c1c2c(nc3ccccc13)/C(=C\c1ccco1)CCC2,306.11247,[M+H]+,20.0,test,O=C(O)c1c2c(nc3ccccc13)/C(=C\c1ccco1)CCC2 +532682,O=C(NCc1ccc2c(c1)OCO2)c1cccc2ccccc12,306.11247,[M+H]+,20.0,test,O=C(NCc1ccc2c(c1)OCO2)c1cccc2ccccc12 +532683,O=C(NCc1ccc2c(c1)OCO2)c1cccc2ccccc12,306.11247,[M+H]+,20.0,test,O=C(NCc1ccc2c(c1)OCO2)c1cccc2ccccc12 +532684,O=C(NCc1ccc2c(c1)OCO2)c1cccc2ccccc12,306.11247,[M+H]+,60.0,test,O=C(NCc1ccc2c(c1)OCO2)c1cccc2ccccc12 +532685,O=C(NCc1ccc2c(c1)OCO2)c1cccc2ccccc12,306.11247,[M+H]+,15.0,test,O=C(NCc1ccc2c(c1)OCO2)c1cccc2ccccc12 +532686,O=C(NCc1ccc2c(c1)OCO2)c1cccc2ccccc12,306.11247,[M+H]+,20.0,test,O=C(NCc1ccc2c(c1)OCO2)c1cccc2ccccc12 +532687,CCc1nc(-c2cc(F)c(Cl)cc2)nn1CC(=O)NCc1cc(Cl)cc(Cl)c1,439.0301,[M-H]-,20.0,test,CCc1nc(-c2ccc(Cl)c(F)c2)nn1CC(=O)NCc1cc(Cl)cc(Cl)c1 +532688,CCc1nc(-c2cc(F)c(Cl)cc2)nn1CC(=O)NCc1cc(Cl)cc(Cl)c1,439.0301,[M-H]-,20.0,test,CCc1nc(-c2ccc(Cl)c(F)c2)nn1CC(=O)NCc1cc(Cl)cc(Cl)c1 +532689,CCc1nc(-c2cc(F)c(Cl)cc2)nn1CC(=O)NCc1cc(Cl)cc(Cl)c1,439.0301,[M-H]-,60.0,test,CCc1nc(-c2ccc(Cl)c(F)c2)nn1CC(=O)NCc1cc(Cl)cc(Cl)c1 +532690,CCc1nc(-c2cc(F)c(Cl)cc2)nn1CC(=O)NCc1cc(Cl)cc(Cl)c1,439.0301,[M-H]-,30.0,test,CCc1nc(-c2ccc(Cl)c(F)c2)nn1CC(=O)NCc1cc(Cl)cc(Cl)c1 +532691,CCc1nc(-c2cc(F)c(Cl)cc2)nn1CC(=O)NCc1cc(Cl)cc(Cl)c1,439.0301,[M-H]-,20.0,test,CCc1nc(-c2ccc(Cl)c(F)c2)nn1CC(=O)NCc1cc(Cl)cc(Cl)c1 +532692,CCc1nc(-c2cc(F)c(Cl)cc2)nn1CC(=O)NCc1cc(Cl)cc(Cl)c1,439.0301,[M-H]-,60.0,test,CCc1nc(-c2ccc(Cl)c(F)c2)nn1CC(=O)NCc1cc(Cl)cc(Cl)c1 +532693,CCc1nc(-c2cc(F)c(Cl)cc2)nn1CC(=O)NCc1cc(Cl)cc(Cl)c1,439.0301,[M-H]-,30.0,test,CCc1nc(-c2ccc(Cl)c(F)c2)nn1CC(=O)NCc1cc(Cl)cc(Cl)c1 +532694,CCc1nc(-c2cc(F)c(Cl)cc2)nn1CC(=O)NCc1cc(Cl)cc(Cl)c1,439.0301,[M-H]-,20.0,test,CCc1nc(-c2ccc(Cl)c(F)c2)nn1CC(=O)NCc1cc(Cl)cc(Cl)c1 +532695,CCc1nc(-c2cc(F)c(Cl)cc2)nn1CC(=O)NCc1cc(Cl)cc(Cl)c1,475.00677,[M+Cl]-,20.0,test,CCc1nc(-c2ccc(Cl)c(F)c2)nn1CC(=O)NCc1cc(Cl)cc(Cl)c1 +532696,CCc1nc(-c2cc(F)c(Cl)cc2)nn1CC(=O)NCc1cc(Cl)cc(Cl)c1,475.00677,[M+Cl]-,20.0,test,CCc1nc(-c2ccc(Cl)c(F)c2)nn1CC(=O)NCc1cc(Cl)cc(Cl)c1 +532697,CCc1nc(-c2cc(F)c(Cl)cc2)nn1CC(=O)NCc1cc(Cl)cc(Cl)c1,475.00677,[M+Cl]-,60.0,test,CCc1nc(-c2ccc(Cl)c(F)c2)nn1CC(=O)NCc1cc(Cl)cc(Cl)c1 +532698,CCc1nc(-c2cc(F)c(Cl)cc2)nn1CC(=O)NCc1cc(Cl)cc(Cl)c1,475.00677,[M+Cl]-,15.0,test,CCc1nc(-c2ccc(Cl)c(F)c2)nn1CC(=O)NCc1cc(Cl)cc(Cl)c1 +532699,CCc1nc(-c2cc(F)c(Cl)cc2)nn1CC(=O)NCc1cc(Cl)cc(Cl)c1,475.00677,[M+Cl]-,20.0,test,CCc1nc(-c2ccc(Cl)c(F)c2)nn1CC(=O)NCc1cc(Cl)cc(Cl)c1 +532700,CCc1nc(-c2cc(F)c(Cl)cc2)nn1CC(=O)NCc1cc(Cl)cc(Cl)c1,485.03557,[M+FA]-,20.0,test,CCc1nc(-c2ccc(Cl)c(F)c2)nn1CC(=O)NCc1cc(Cl)cc(Cl)c1 +532701,CCc1nc(-c2cc(F)c(Cl)cc2)nn1CC(=O)NCc1cc(Cl)cc(Cl)c1,485.03557,[M+FA]-,20.0,test,CCc1nc(-c2ccc(Cl)c(F)c2)nn1CC(=O)NCc1cc(Cl)cc(Cl)c1 +532702,CCc1nc(-c2cc(F)c(Cl)cc2)nn1CC(=O)NCc1cc(Cl)cc(Cl)c1,485.03557,[M+FA]-,60.0,test,CCc1nc(-c2ccc(Cl)c(F)c2)nn1CC(=O)NCc1cc(Cl)cc(Cl)c1 +532703,CCc1nc(-c2cc(F)c(Cl)cc2)nn1CC(=O)NCc1cc(Cl)cc(Cl)c1,485.03557,[M+FA]-,15.0,test,CCc1nc(-c2ccc(Cl)c(F)c2)nn1CC(=O)NCc1cc(Cl)cc(Cl)c1 +532704,CCc1nc(-c2cc(F)c(Cl)cc2)nn1CC(=O)NCc1cc(Cl)cc(Cl)c1,485.03557,[M+FA]-,20.0,test,CCc1nc(-c2ccc(Cl)c(F)c2)nn1CC(=O)NCc1cc(Cl)cc(Cl)c1 +532705,CCc1nc(-c2cc(F)c(Cl)cc2)nn1CC(=O)NCc1cc(Cl)cc(Cl)c1,441.04465,[M+H]+,20.0,test,CCc1nc(-c2ccc(Cl)c(F)c2)nn1CC(=O)NCc1cc(Cl)cc(Cl)c1 +532706,CCc1nc(-c2cc(F)c(Cl)cc2)nn1CC(=O)NCc1cc(Cl)cc(Cl)c1,441.04465,[M+H]+,20.0,test,CCc1nc(-c2ccc(Cl)c(F)c2)nn1CC(=O)NCc1cc(Cl)cc(Cl)c1 +532707,CCc1nc(-c2cc(F)c(Cl)cc2)nn1CC(=O)NCc1cc(Cl)cc(Cl)c1,441.04465,[M+H]+,60.0,test,CCc1nc(-c2ccc(Cl)c(F)c2)nn1CC(=O)NCc1cc(Cl)cc(Cl)c1 +532708,CCc1nc(-c2cc(F)c(Cl)cc2)nn1CC(=O)NCc1cc(Cl)cc(Cl)c1,441.04465,[M+H]+,20.0,test,CCc1nc(-c2ccc(Cl)c(F)c2)nn1CC(=O)NCc1cc(Cl)cc(Cl)c1 +532709,CCc1nc(-c2cc(F)c(Cl)cc2)nn1CC(=O)NCc1cc(Cl)cc(Cl)c1,441.04465,[M+H]+,45.0,test,CCc1nc(-c2ccc(Cl)c(F)c2)nn1CC(=O)NCc1cc(Cl)cc(Cl)c1 +532710,CCS(=O)(=O)c1ccc2c(c1)N(Cc1nc(-c3ccccc3Cl)no1)C(=O)CO2,434.05719,[M+H]+,20.0,test,CCS(=O)(=O)c1ccc2c(c1)N(Cc1nc(-c3ccccc3Cl)no1)C(=O)CO2 +532711,CCS(=O)(=O)c1ccc2c(c1)N(Cc1nc(-c3ccccc3Cl)no1)C(=O)CO2,434.05719,[M+H]+,20.0,test,CCS(=O)(=O)c1ccc2c(c1)N(Cc1nc(-c3ccccc3Cl)no1)C(=O)CO2 +532712,CCS(=O)(=O)c1ccc2c(c1)N(Cc1nc(-c3ccccc3Cl)no1)C(=O)CO2,434.05719,[M+H]+,60.0,test,CCS(=O)(=O)c1ccc2c(c1)N(Cc1nc(-c3ccccc3Cl)no1)C(=O)CO2 +532713,CCS(=O)(=O)c1ccc2c(c1)N(Cc1nc(-c3ccccc3Cl)no1)C(=O)CO2,434.05719,[M+H]+,15.0,test,CCS(=O)(=O)c1ccc2c(c1)N(Cc1nc(-c3ccccc3Cl)no1)C(=O)CO2 +532714,CCS(=O)(=O)c1ccc2c(c1)N(Cc1nc(-c3ccccc3Cl)no1)C(=O)CO2,434.05719,[M+H]+,20.0,test,CCS(=O)(=O)c1ccc2c(c1)N(Cc1nc(-c3ccccc3Cl)no1)C(=O)CO2 +532715,O=[N+]([O-])c1cc([N+](=O)[O-])c(S(=O)(=O)N2CCN(c3c4ccc(Cl)cc4ncc3)CC2)cc1,522.04918,[M+FA]-,15.0,test,O=[N+]([O-])c1ccc(S(=O)(=O)N2CCN(c3ccnc4cc(Cl)ccc34)CC2)c([N+](=O)[O-])c1 +532716,O=[N+]([O-])c1cc([N+](=O)[O-])c(S(=O)(=O)N2CCN(c3c4ccc(Cl)cc4ncc3)CC2)cc1,522.04918,[M+FA]-,15.0,test,O=[N+]([O-])c1ccc(S(=O)(=O)N2CCN(c3ccnc4cc(Cl)ccc34)CC2)c([N+](=O)[O-])c1 +532717,O=[N+]([O-])c1cc([N+](=O)[O-])c(S(=O)(=O)N2CCN(c3c4ccc(Cl)cc4ncc3)CC2)cc1,522.04918,[M+FA]-,20.0,test,O=[N+]([O-])c1ccc(S(=O)(=O)N2CCN(c3ccnc4cc(Cl)ccc34)CC2)c([N+](=O)[O-])c1 +532718,O=[N+]([O-])c1cc([N+](=O)[O-])c(S(=O)(=O)N2CCN(c3c4ccc(Cl)cc4ncc3)CC2)cc1,522.04918,[M+FA]-,60.0,test,O=[N+]([O-])c1ccc(S(=O)(=O)N2CCN(c3ccnc4cc(Cl)ccc34)CC2)c([N+](=O)[O-])c1 +532719,O=[N+]([O-])c1cc([N+](=O)[O-])c(S(=O)(=O)N2CCN(c3c4ccc(Cl)cc4ncc3)CC2)cc1,522.04918,[M+FA]-,15.0,test,O=[N+]([O-])c1ccc(S(=O)(=O)N2CCN(c3ccnc4cc(Cl)ccc34)CC2)c([N+](=O)[O-])c1 +532720,O=[N+]([O-])c1cc([N+](=O)[O-])c(S(=O)(=O)N2CCN(c3c4ccc(Cl)cc4ncc3)CC2)cc1,478.05826,[M+H]+,20.0,test,O=[N+]([O-])c1ccc(S(=O)(=O)N2CCN(c3ccnc4cc(Cl)ccc34)CC2)c([N+](=O)[O-])c1 +532721,O=[N+]([O-])c1cc([N+](=O)[O-])c(S(=O)(=O)N2CCN(c3c4ccc(Cl)cc4ncc3)CC2)cc1,478.05826,[M+H]+,20.0,test,O=[N+]([O-])c1ccc(S(=O)(=O)N2CCN(c3ccnc4cc(Cl)ccc34)CC2)c([N+](=O)[O-])c1 +532722,O=[N+]([O-])c1cc([N+](=O)[O-])c(S(=O)(=O)N2CCN(c3c4ccc(Cl)cc4ncc3)CC2)cc1,478.05826,[M+H]+,60.0,test,O=[N+]([O-])c1ccc(S(=O)(=O)N2CCN(c3ccnc4cc(Cl)ccc34)CC2)c([N+](=O)[O-])c1 +532723,O=[N+]([O-])c1cc([N+](=O)[O-])c(S(=O)(=O)N2CCN(c3c4ccc(Cl)cc4ncc3)CC2)cc1,478.05826,[M+H]+,20.0,test,O=[N+]([O-])c1ccc(S(=O)(=O)N2CCN(c3ccnc4cc(Cl)ccc34)CC2)c([N+](=O)[O-])c1 +532724,O=[N+]([O-])c1cc([N+](=O)[O-])c(S(=O)(=O)N2CCN(c3c4ccc(Cl)cc4ncc3)CC2)cc1,478.05826,[M+H]+,45.0,test,O=[N+]([O-])c1ccc(S(=O)(=O)N2CCN(c3ccnc4cc(Cl)ccc34)CC2)c([N+](=O)[O-])c1 +532725,O=[N+]([O-])c1cc([N+](=O)[O-])c(S(=O)(=O)N2CCN(c3c4ccc(Cl)cc4ncc3)CC2)cc1,478.05826,[M+H]+,60.0,test,O=[N+]([O-])c1ccc(S(=O)(=O)N2CCN(c3ccnc4cc(Cl)ccc34)CC2)c([N+](=O)[O-])c1 +532726,O=[N+]([O-])c1cc([N+](=O)[O-])c(S(=O)(=O)N2CCN(c3c4ccc(Cl)cc4ncc3)CC2)cc1,478.05826,[M+H]+,20.0,test,O=[N+]([O-])c1ccc(S(=O)(=O)N2CCN(c3ccnc4cc(Cl)ccc34)CC2)c([N+](=O)[O-])c1 +532727,O=[N+]([O-])c1cc([N+](=O)[O-])c(S(=O)(=O)N2CCN(c3c4ccc(Cl)cc4ncc3)CC2)cc1,478.05826,[M+H]+,45.0,test,O=[N+]([O-])c1ccc(S(=O)(=O)N2CCN(c3ccnc4cc(Cl)ccc34)CC2)c([N+](=O)[O-])c1 +532728,Cc1c(C)cc(-c2cnc(SCC(=O)Nc3c(F)ccc(F)c3)o2)cc1,375.09733,[M+H]+,20.0,test,Cc1ccc(-c2cnc(SCC(=O)Nc3cc(F)ccc3F)o2)cc1C +532729,Cc1c(C)cc(-c2cnc(SCC(=O)Nc3c(F)ccc(F)c3)o2)cc1,375.09733,[M+H]+,20.0,test,Cc1ccc(-c2cnc(SCC(=O)Nc3cc(F)ccc3F)o2)cc1C +532730,Cc1c(C)cc(-c2cnc(SCC(=O)Nc3c(F)ccc(F)c3)o2)cc1,375.09733,[M+H]+,60.0,test,Cc1ccc(-c2cnc(SCC(=O)Nc3cc(F)ccc3F)o2)cc1C +532731,Cc1c(C)cc(-c2cnc(SCC(=O)Nc3c(F)ccc(F)c3)o2)cc1,375.09733,[M+H]+,30.0,test,Cc1ccc(-c2cnc(SCC(=O)Nc3cc(F)ccc3F)o2)cc1C +532732,Cc1c(C)cc(-c2cnc(SCC(=O)Nc3c(F)ccc(F)c3)o2)cc1,375.09733,[M+H]+,20.0,test,Cc1ccc(-c2cnc(SCC(=O)Nc3cc(F)ccc3F)o2)cc1C +532733,O=S(=O)(c1cccc(F)c1)N1CCn2cccc2C1c1ccccc1F,375.09733,[M+H]+,20.0,test,O=S(=O)(c1cccc(F)c1)N1CCn2cccc2C1c1ccccc1F +532734,O=S(=O)(c1cccc(F)c1)N1CCn2cccc2C1c1ccccc1F,375.09733,[M+H]+,20.0,test,O=S(=O)(c1cccc(F)c1)N1CCn2cccc2C1c1ccccc1F +532735,O=S(=O)(c1cccc(F)c1)N1CCn2cccc2C1c1ccccc1F,375.09733,[M+H]+,60.0,test,O=S(=O)(c1cccc(F)c1)N1CCn2cccc2C1c1ccccc1F +532736,O=S(=O)(c1cccc(F)c1)N1CCn2cccc2C1c1ccccc1F,375.09733,[M+H]+,30.0,test,O=S(=O)(c1cccc(F)c1)N1CCn2cccc2C1c1ccccc1F +532737,O=S(=O)(c1cccc(F)c1)N1CCn2cccc2C1c1ccccc1F,375.09733,[M+H]+,20.0,test,O=S(=O)(c1cccc(F)c1)N1CCn2cccc2C1c1ccccc1F +532738,Cc1ccc(C)c2sc(N3CC(OC(=O)c4c(F)cccc4F)C3)nc12,375.09733,[M+H]+,30.0,test,Cc1ccc(C)c2sc(N3CC(OC(=O)c4c(F)cccc4F)C3)nc12 +532739,Cc1ccc(C)c2sc(N3CC(OC(=O)c4c(F)cccc4F)C3)nc12,375.09733,[M+H]+,30.0,test,Cc1ccc(C)c2sc(N3CC(OC(=O)c4c(F)cccc4F)C3)nc12 +532740,Cc1ccc(C)c2sc(N3CC(OC(=O)c4c(F)cccc4F)C3)nc12,375.09733,[M+H]+,20.0,test,Cc1ccc(C)c2sc(N3CC(OC(=O)c4c(F)cccc4F)C3)nc12 +532741,Cc1ccc(C)c2sc(N3CC(OC(=O)c4c(F)cccc4F)C3)nc12,375.09733,[M+H]+,60.0,test,Cc1ccc(C)c2sc(N3CC(OC(=O)c4c(F)cccc4F)C3)nc12 +532742,Cc1ccc(C)c2sc(N3CC(OC(=O)c4c(F)cccc4F)C3)nc12,375.09733,[M+H]+,30.0,test,Cc1ccc(C)c2sc(N3CC(OC(=O)c4c(F)cccc4F)C3)nc12 +532743,O=C(Cn1nc(-c2cccnc2)n(C2CC2)c1=O)Nc1ccc(OC(F)(F)F)cc1,418.11325,[M-H]-,20.0,test,O=C(Cn1nc(-c2cccnc2)n(C2CC2)c1=O)Nc1ccc(OC(F)(F)F)cc1 +532744,O=C(Cn1nc(-c2cccnc2)n(C2CC2)c1=O)Nc1ccc(OC(F)(F)F)cc1,418.11325,[M-H]-,20.0,test,O=C(Cn1nc(-c2cccnc2)n(C2CC2)c1=O)Nc1ccc(OC(F)(F)F)cc1 +532745,O=C(Cn1nc(-c2cccnc2)n(C2CC2)c1=O)Nc1ccc(OC(F)(F)F)cc1,418.11325,[M-H]-,45.0,test,O=C(Cn1nc(-c2cccnc2)n(C2CC2)c1=O)Nc1ccc(OC(F)(F)F)cc1 +532746,O=C(Cn1nc(-c2cccnc2)n(C2CC2)c1=O)Nc1ccc(OC(F)(F)F)cc1,418.11325,[M-H]-,60.0,test,O=C(Cn1nc(-c2cccnc2)n(C2CC2)c1=O)Nc1ccc(OC(F)(F)F)cc1 +532747,O=C(Cn1nc(-c2cccnc2)n(C2CC2)c1=O)Nc1ccc(OC(F)(F)F)cc1,418.11325,[M-H]-,20.0,test,O=C(Cn1nc(-c2cccnc2)n(C2CC2)c1=O)Nc1ccc(OC(F)(F)F)cc1 +532748,O=C(Cn1nc(-c2cccnc2)n(C2CC2)c1=O)Nc1ccc(OC(F)(F)F)cc1,418.11325,[M-H]-,45.0,test,O=C(Cn1nc(-c2cccnc2)n(C2CC2)c1=O)Nc1ccc(OC(F)(F)F)cc1 +532749,O=C(Cn1nc(-c2cccnc2)n(C2CC2)c1=O)Nc1ccc(OC(F)(F)F)cc1,418.11325,[M-H]-,60.0,test,O=C(Cn1nc(-c2cccnc2)n(C2CC2)c1=O)Nc1ccc(OC(F)(F)F)cc1 +532750,O=C(Cn1nc(-c2cccnc2)n(C2CC2)c1=O)Nc1ccc(OC(F)(F)F)cc1,418.11325,[M-H]-,20.0,test,O=C(Cn1nc(-c2cccnc2)n(C2CC2)c1=O)Nc1ccc(OC(F)(F)F)cc1 +532751,O=C(Cn1nc(-c2cccnc2)n(C2CC2)c1=O)Nc1ccc(OC(F)(F)F)cc1,454.08992,[M+Cl]-,20.0,test,O=C(Cn1nc(-c2cccnc2)n(C2CC2)c1=O)Nc1ccc(OC(F)(F)F)cc1 +532752,O=C(Cn1nc(-c2cccnc2)n(C2CC2)c1=O)Nc1ccc(OC(F)(F)F)cc1,454.08992,[M+Cl]-,20.0,test,O=C(Cn1nc(-c2cccnc2)n(C2CC2)c1=O)Nc1ccc(OC(F)(F)F)cc1 +532753,O=C(Cn1nc(-c2cccnc2)n(C2CC2)c1=O)Nc1ccc(OC(F)(F)F)cc1,454.08992,[M+Cl]-,60.0,test,O=C(Cn1nc(-c2cccnc2)n(C2CC2)c1=O)Nc1ccc(OC(F)(F)F)cc1 +532754,O=C(Cn1nc(-c2cccnc2)n(C2CC2)c1=O)Nc1ccc(OC(F)(F)F)cc1,454.08992,[M+Cl]-,15.0,test,O=C(Cn1nc(-c2cccnc2)n(C2CC2)c1=O)Nc1ccc(OC(F)(F)F)cc1 +532755,O=C(Cn1nc(-c2cccnc2)n(C2CC2)c1=O)Nc1ccc(OC(F)(F)F)cc1,464.11873,[M+FA]-,20.0,test,O=C(Cn1nc(-c2cccnc2)n(C2CC2)c1=O)Nc1ccc(OC(F)(F)F)cc1 +532756,O=C(Cn1nc(-c2cccnc2)n(C2CC2)c1=O)Nc1ccc(OC(F)(F)F)cc1,464.11873,[M+FA]-,20.0,test,O=C(Cn1nc(-c2cccnc2)n(C2CC2)c1=O)Nc1ccc(OC(F)(F)F)cc1 +532757,O=C(Cn1nc(-c2cccnc2)n(C2CC2)c1=O)Nc1ccc(OC(F)(F)F)cc1,464.11873,[M+FA]-,60.0,test,O=C(Cn1nc(-c2cccnc2)n(C2CC2)c1=O)Nc1ccc(OC(F)(F)F)cc1 +532758,O=C(Cn1nc(-c2cccnc2)n(C2CC2)c1=O)Nc1ccc(OC(F)(F)F)cc1,464.11873,[M+FA]-,15.0,test,O=C(Cn1nc(-c2cccnc2)n(C2CC2)c1=O)Nc1ccc(OC(F)(F)F)cc1 +532759,O=C(Cn1nc(-c2cccnc2)n(C2CC2)c1=O)Nc1ccc(OC(F)(F)F)cc1,464.11873,[M+FA]-,20.0,test,O=C(Cn1nc(-c2cccnc2)n(C2CC2)c1=O)Nc1ccc(OC(F)(F)F)cc1 +532760,O=C(Cn1nc(-c2cccnc2)n(C2CC2)c1=O)Nc1ccc(OC(F)(F)F)cc1,420.1278,[M+H]+,20.0,test,O=C(Cn1nc(-c2cccnc2)n(C2CC2)c1=O)Nc1ccc(OC(F)(F)F)cc1 +532761,O=C(Cn1nc(-c2cccnc2)n(C2CC2)c1=O)Nc1ccc(OC(F)(F)F)cc1,420.1278,[M+H]+,20.0,test,O=C(Cn1nc(-c2cccnc2)n(C2CC2)c1=O)Nc1ccc(OC(F)(F)F)cc1 +532762,O=C(Cn1nc(-c2cccnc2)n(C2CC2)c1=O)Nc1ccc(OC(F)(F)F)cc1,420.1278,[M+H]+,45.0,test,O=C(Cn1nc(-c2cccnc2)n(C2CC2)c1=O)Nc1ccc(OC(F)(F)F)cc1 +532763,O=C(Cn1nc(-c2cccnc2)n(C2CC2)c1=O)Nc1ccc(OC(F)(F)F)cc1,420.1278,[M+H]+,60.0,test,O=C(Cn1nc(-c2cccnc2)n(C2CC2)c1=O)Nc1ccc(OC(F)(F)F)cc1 +532764,O=C(Cn1nc(-c2cccnc2)n(C2CC2)c1=O)Nc1ccc(OC(F)(F)F)cc1,420.1278,[M+H]+,20.0,test,O=C(Cn1nc(-c2cccnc2)n(C2CC2)c1=O)Nc1ccc(OC(F)(F)F)cc1 +532765,O=C(Cn1nc(-c2cccnc2)n(C2CC2)c1=O)Nc1ccc(OC(F)(F)F)cc1,420.1278,[M+H]+,45.0,test,O=C(Cn1nc(-c2cccnc2)n(C2CC2)c1=O)Nc1ccc(OC(F)(F)F)cc1 +532766,O=C(Cn1nc(-c2cccnc2)n(C2CC2)c1=O)Nc1ccc(OC(F)(F)F)cc1,420.1278,[M+H]+,20.0,test,O=C(Cn1nc(-c2cccnc2)n(C2CC2)c1=O)Nc1ccc(OC(F)(F)F)cc1 +532767,O=C(Cn1nc(-c2cccnc2)n(C2CC2)c1=O)Nc1ccc(OC(F)(F)F)cc1,420.1278,[M+H]+,60.0,test,O=C(Cn1nc(-c2cccnc2)n(C2CC2)c1=O)Nc1ccc(OC(F)(F)F)cc1 +532768,Cc1c(-c2cc3c(cc2)C(=O)N(C2CC2)C3)nnn1-c1c(F)nccc1,350.14116,[M+H]+,20.0,test,Cc1c(-c2ccc3c(c2)CN(C2CC2)C3=O)nnn1-c1cccnc1F +532769,Cc1c(-c2cc3c(cc2)C(=O)N(C2CC2)C3)nnn1-c1c(F)nccc1,350.14116,[M+H]+,20.0,test,Cc1c(-c2ccc3c(c2)CN(C2CC2)C3=O)nnn1-c1cccnc1F +532770,Cc1c(-c2cc3c(cc2)C(=O)N(C2CC2)C3)nnn1-c1c(F)nccc1,350.14116,[M+H]+,60.0,test,Cc1c(-c2ccc3c(c2)CN(C2CC2)C3=O)nnn1-c1cccnc1F +532771,Cc1c(-c2cc3c(cc2)C(=O)N(C2CC2)C3)nnn1-c1c(F)nccc1,350.14116,[M+H]+,30.0,test,Cc1c(-c2ccc3c(c2)CN(C2CC2)C3=O)nnn1-c1cccnc1F +532772,Cc1c(-c2cc3c(cc2)C(=O)N(C2CC2)C3)nnn1-c1c(F)nccc1,350.14116,[M+H]+,20.0,test,Cc1c(-c2ccc3c(c2)CN(C2CC2)C3=O)nnn1-c1cccnc1F +532773,Cc1c(-c2cc3c(cc2)C(=O)N(C2CC2)C3)nnn1-c1c(F)nccc1,350.14116,[M+H]+,60.0,test,Cc1c(-c2ccc3c(c2)CN(C2CC2)C3=O)nnn1-c1cccnc1F +532774,Cc1c(-c2cc3c(cc2)C(=O)N(C2CC2)C3)nnn1-c1c(F)nccc1,350.14116,[M+H]+,30.0,test,Cc1c(-c2ccc3c(c2)CN(C2CC2)C3=O)nnn1-c1cccnc1F +532775,Cc1c(-c2cc3c(cc2)C(=O)N(C2CC2)C3)nnn1-c1c(F)nccc1,350.14116,[M+H]+,20.0,test,Cc1c(-c2ccc3c(c2)CN(C2CC2)C3=O)nnn1-c1cccnc1F +532776,Cc1nc(-c2cnccn2)nc2c1CCC(=O)N2Cc1ccccc1F,350.14116,[M+H]+,20.0,test,Cc1nc(-c2cnccn2)nc2c1CCC(=O)N2Cc1ccccc1F +532777,Cc1nc(-c2cnccn2)nc2c1CCC(=O)N2Cc1ccccc1F,350.14116,[M+H]+,20.0,test,Cc1nc(-c2cnccn2)nc2c1CCC(=O)N2Cc1ccccc1F +532778,Cc1nc(-c2cnccn2)nc2c1CCC(=O)N2Cc1ccccc1F,350.14116,[M+H]+,45.0,test,Cc1nc(-c2cnccn2)nc2c1CCC(=O)N2Cc1ccccc1F +532779,Cc1nc(-c2cnccn2)nc2c1CCC(=O)N2Cc1ccccc1F,350.14116,[M+H]+,60.0,test,Cc1nc(-c2cnccn2)nc2c1CCC(=O)N2Cc1ccccc1F +532780,Cc1nc(-c2cnccn2)nc2c1CCC(=O)N2Cc1ccccc1F,350.14116,[M+H]+,20.0,test,Cc1nc(-c2cnccn2)nc2c1CCC(=O)N2Cc1ccccc1F +532781,Cc1nc(-c2cnccn2)nc2c1CCC(=O)N2Cc1ccccc1F,350.14116,[M+H]+,60.0,test,Cc1nc(-c2cnccn2)nc2c1CCC(=O)N2Cc1ccccc1F +532782,Cc1nc(-c2cnccn2)nc2c1CCC(=O)N2Cc1ccccc1F,350.14116,[M+H]+,45.0,test,Cc1nc(-c2cnccn2)nc2c1CCC(=O)N2Cc1ccccc1F +532783,Cc1nc(-c2cnccn2)nc2c1CCC(=O)N2Cc1ccccc1F,350.14116,[M+H]+,20.0,test,Cc1nc(-c2cnccn2)nc2c1CCC(=O)N2Cc1ccccc1F +532784,CC1=C(C(=O)Nc2cc3c(cc2)[nH]nc3)C(c2ccc(F)cc2)NC(=O)N1,364.12153,[M-H]-,20.0,test,CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)cc2)NC(=O)N1 +532785,CC1=C(C(=O)Nc2cc3c(cc2)[nH]nc3)C(c2ccc(F)cc2)NC(=O)N1,364.12153,[M-H]-,20.0,test,CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)cc2)NC(=O)N1 +532786,CC1=C(C(=O)Nc2cc3c(cc2)[nH]nc3)C(c2ccc(F)cc2)NC(=O)N1,364.12153,[M-H]-,60.0,test,CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)cc2)NC(=O)N1 +532787,CC1=C(C(=O)Nc2cc3c(cc2)[nH]nc3)C(c2ccc(F)cc2)NC(=O)N1,364.12153,[M-H]-,30.0,test,CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)cc2)NC(=O)N1 +532788,CC1=C(C(=O)Nc2cc3c(cc2)[nH]nc3)C(c2ccc(F)cc2)NC(=O)N1,364.12153,[M-H]-,20.0,test,CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)cc2)NC(=O)N1 +532789,CC1=C(C(=O)Nc2cc3c(cc2)[nH]nc3)C(c2ccc(F)cc2)NC(=O)N1,366.13608,[M+H]+,20.0,test,CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)cc2)NC(=O)N1 +532790,CC1=C(C(=O)Nc2cc3c(cc2)[nH]nc3)C(c2ccc(F)cc2)NC(=O)N1,366.13608,[M+H]+,20.0,test,CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)cc2)NC(=O)N1 +532791,CC1=C(C(=O)Nc2cc3c(cc2)[nH]nc3)C(c2ccc(F)cc2)NC(=O)N1,366.13608,[M+H]+,60.0,test,CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)cc2)NC(=O)N1 +532792,CC1=C(C(=O)Nc2cc3c(cc2)[nH]nc3)C(c2ccc(F)cc2)NC(=O)N1,366.13608,[M+H]+,30.0,test,CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)cc2)NC(=O)N1 +532793,CC1=C(C(=O)Nc2cc3c(cc2)[nH]nc3)C(c2ccc(F)cc2)NC(=O)N1,366.13608,[M+H]+,20.0,test,CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)cc2)NC(=O)N1 +532794,O=C(O)c1ccc(CNCc2ccc(-c3ccccc3F)o2)cc1,324.10415,[M-H]-,20.0,test,O=C(O)c1ccc(CNCc2ccc(-c3ccccc3F)o2)cc1 +532795,O=C(O)c1ccc(CNCc2ccc(-c3ccccc3F)o2)cc1,324.10415,[M-H]-,20.0,test,O=C(O)c1ccc(CNCc2ccc(-c3ccccc3F)o2)cc1 +532796,O=C(O)c1ccc(CNCc2ccc(-c3ccccc3F)o2)cc1,324.10415,[M-H]-,60.0,test,O=C(O)c1ccc(CNCc2ccc(-c3ccccc3F)o2)cc1 +532797,O=C(O)c1ccc(CNCc2ccc(-c3ccccc3F)o2)cc1,324.10415,[M-H]-,30.0,test,O=C(O)c1ccc(CNCc2ccc(-c3ccccc3F)o2)cc1 +532798,O=C(O)c1ccc(CNCc2ccc(-c3ccccc3F)o2)cc1,324.10415,[M-H]-,20.0,test,O=C(O)c1ccc(CNCc2ccc(-c3ccccc3F)o2)cc1 +532799,O=C(O)c1ccc(CNCc2ccc(-c3ccccc3F)o2)cc1,326.1187,[M+H]+,20.0,test,O=C(O)c1ccc(CNCc2ccc(-c3ccccc3F)o2)cc1 +532800,O=C(O)c1ccc(CNCc2ccc(-c3ccccc3F)o2)cc1,326.1187,[M+H]+,20.0,test,O=C(O)c1ccc(CNCc2ccc(-c3ccccc3F)o2)cc1 +532801,O=C(O)c1ccc(CNCc2ccc(-c3ccccc3F)o2)cc1,326.1187,[M+H]+,60.0,test,O=C(O)c1ccc(CNCc2ccc(-c3ccccc3F)o2)cc1 +532802,O=C(O)c1ccc(CNCc2ccc(-c3ccccc3F)o2)cc1,326.1187,[M+H]+,30.0,test,O=C(O)c1ccc(CNCc2ccc(-c3ccccc3F)o2)cc1 +532803,O=C(O)c1ccc(CNCc2ccc(-c3ccccc3F)o2)cc1,326.1187,[M+H]+,20.0,test,O=C(O)c1ccc(CNCc2ccc(-c3ccccc3F)o2)cc1 +532804,COC(=O)c1cc(OCc2ccccc2F)c2cc(C)ccc2n1,326.1187,[M+H]+,20.0,test,COC(=O)c1cc(OCc2ccccc2F)c2cc(C)ccc2n1 +532805,COC(=O)c1cc(OCc2ccccc2F)c2cc(C)ccc2n1,326.1187,[M+H]+,20.0,test,COC(=O)c1cc(OCc2ccccc2F)c2cc(C)ccc2n1 +532806,COC(=O)c1cc(OCc2ccccc2F)c2cc(C)ccc2n1,326.1187,[M+H]+,60.0,test,COC(=O)c1cc(OCc2ccccc2F)c2cc(C)ccc2n1 +532807,COC(=O)c1cc(OCc2ccccc2F)c2cc(C)ccc2n1,326.1187,[M+H]+,30.0,test,COC(=O)c1cc(OCc2ccccc2F)c2cc(C)ccc2n1 +532808,COC(=O)c1cc(OCc2ccccc2F)c2cc(C)ccc2n1,326.1187,[M+H]+,20.0,test,COC(=O)c1cc(OCc2ccccc2F)c2cc(C)ccc2n1 +532809,COC(=O)c1cc(OCc2ccccc2F)c2cc(C)ccc2n1,326.1187,[M+H]+,60.0,test,COC(=O)c1cc(OCc2ccccc2F)c2cc(C)ccc2n1 +532810,COC(=O)c1cc(OCc2ccccc2F)c2cc(C)ccc2n1,326.1187,[M+H]+,30.0,test,COC(=O)c1cc(OCc2ccccc2F)c2cc(C)ccc2n1 +532811,COC(=O)c1cc(OCc2ccccc2F)c2cc(C)ccc2n1,326.1187,[M+H]+,20.0,test,COC(=O)c1cc(OCc2ccccc2F)c2cc(C)ccc2n1 +532812,Cc1nc(-c2ccc(-c3noc(C(C)NC(=O)c4ccco4)n3)cc2)cs1,381.10159,[M+H]+,20.0,test,Cc1nc(-c2ccc(-c3noc(C(C)NC(=O)c4ccco4)n3)cc2)cs1 +532813,Cc1nc(-c2ccc(-c3noc(C(C)NC(=O)c4ccco4)n3)cc2)cs1,381.10159,[M+H]+,20.0,test,Cc1nc(-c2ccc(-c3noc(C(C)NC(=O)c4ccco4)n3)cc2)cs1 +532814,Cc1nc(-c2ccc(-c3noc(C(C)NC(=O)c4ccco4)n3)cc2)cs1,381.10159,[M+H]+,60.0,test,Cc1nc(-c2ccc(-c3noc(C(C)NC(=O)c4ccco4)n3)cc2)cs1 +532815,Cc1nc(-c2ccc(-c3noc(C(C)NC(=O)c4ccco4)n3)cc2)cs1,381.10159,[M+H]+,20.0,test,Cc1nc(-c2ccc(-c3noc(C(C)NC(=O)c4ccco4)n3)cc2)cs1 +532816,Cc1nc(-c2ccc(-c3noc(C(C)NC(=O)c4ccco4)n3)cc2)cs1,381.10159,[M+H]+,45.0,test,Cc1nc(-c2ccc(-c3noc(C(C)NC(=O)c4ccco4)n3)cc2)cs1 +532817,O=C(O)Cc1ccc(Nc2nccc(Nc3cc(C(=O)O)c(O)cc3)n2)cc1,379.10479,[M-H]-,20.0,test,O=C(O)Cc1ccc(Nc2nccc(Nc3ccc(O)c(C(=O)O)c3)n2)cc1 +532818,O=C(O)Cc1ccc(Nc2nccc(Nc3cc(C(=O)O)c(O)cc3)n2)cc1,379.10479,[M-H]-,20.0,test,O=C(O)Cc1ccc(Nc2nccc(Nc3ccc(O)c(C(=O)O)c3)n2)cc1 +532819,O=C(O)Cc1ccc(Nc2nccc(Nc3cc(C(=O)O)c(O)cc3)n2)cc1,379.10479,[M-H]-,60.0,test,O=C(O)Cc1ccc(Nc2nccc(Nc3ccc(O)c(C(=O)O)c3)n2)cc1 +532820,O=C(O)Cc1ccc(Nc2nccc(Nc3cc(C(=O)O)c(O)cc3)n2)cc1,379.10479,[M-H]-,30.0,test,O=C(O)Cc1ccc(Nc2nccc(Nc3ccc(O)c(C(=O)O)c3)n2)cc1 +532821,O=C(O)Cc1ccc(Nc2nccc(Nc3cc(C(=O)O)c(O)cc3)n2)cc1,379.10479,[M-H]-,20.0,test,O=C(O)Cc1ccc(Nc2nccc(Nc3ccc(O)c(C(=O)O)c3)n2)cc1 +532822,O=C(O)Cc1ccc(Nc2nccc(Nc3cc(C(=O)O)c(O)cc3)n2)cc1,381.11935,[M+H]+,20.0,test,O=C(O)Cc1ccc(Nc2nccc(Nc3ccc(O)c(C(=O)O)c3)n2)cc1 +532823,O=C(O)Cc1ccc(Nc2nccc(Nc3cc(C(=O)O)c(O)cc3)n2)cc1,381.11935,[M+H]+,20.0,test,O=C(O)Cc1ccc(Nc2nccc(Nc3ccc(O)c(C(=O)O)c3)n2)cc1 +532824,O=C(O)Cc1ccc(Nc2nccc(Nc3cc(C(=O)O)c(O)cc3)n2)cc1,381.11935,[M+H]+,60.0,test,O=C(O)Cc1ccc(Nc2nccc(Nc3ccc(O)c(C(=O)O)c3)n2)cc1 +532825,O=C(O)Cc1ccc(Nc2nccc(Nc3cc(C(=O)O)c(O)cc3)n2)cc1,381.11935,[M+H]+,30.0,test,O=C(O)Cc1ccc(Nc2nccc(Nc3ccc(O)c(C(=O)O)c3)n2)cc1 +532826,O=C(O)Cc1ccc(Nc2nccc(Nc3cc(C(=O)O)c(O)cc3)n2)cc1,381.11935,[M+H]+,20.0,test,O=C(O)Cc1ccc(Nc2nccc(Nc3ccc(O)c(C(=O)O)c3)n2)cc1 +532827,O=C(O)Cc1ccc(Nc2nccc(Nc3cc(C(=O)O)c(O)cc3)n2)cc1,381.11935,[M+H]+,60.0,test,O=C(O)Cc1ccc(Nc2nccc(Nc3ccc(O)c(C(=O)O)c3)n2)cc1 +532828,O=C(O)Cc1ccc(Nc2nccc(Nc3cc(C(=O)O)c(O)cc3)n2)cc1,381.11935,[M+H]+,30.0,test,O=C(O)Cc1ccc(Nc2nccc(Nc3ccc(O)c(C(=O)O)c3)n2)cc1 +532829,O=C(O)Cc1ccc(Nc2nccc(Nc3cc(C(=O)O)c(O)cc3)n2)cc1,381.11935,[M+H]+,20.0,test,O=C(O)Cc1ccc(Nc2nccc(Nc3ccc(O)c(C(=O)O)c3)n2)cc1 +532830,O=C(NCCc1c[nH]c2ccccc12)c1c(-c2ccccc2)nns1,393.10268,[M+FA]-,20.0,test,O=C(NCCc1c[nH]c2ccccc12)c1snnc1-c1ccccc1 +532831,O=C(NCCc1c[nH]c2ccccc12)c1c(-c2ccccc2)nns1,393.10268,[M+FA]-,20.0,test,O=C(NCCc1c[nH]c2ccccc12)c1snnc1-c1ccccc1 +532832,O=C(NCCc1c[nH]c2ccccc12)c1c(-c2ccccc2)nns1,393.10268,[M+FA]-,15.0,test,O=C(NCCc1c[nH]c2ccccc12)c1snnc1-c1ccccc1 +532833,O=C(NCCc1c[nH]c2ccccc12)c1c(-c2ccccc2)nns1,393.10268,[M+FA]-,60.0,test,O=C(NCCc1c[nH]c2ccccc12)c1snnc1-c1ccccc1 +532834,O=C(NCCc1c[nH]c2ccccc12)c1c(-c2ccccc2)nns1,393.10268,[M+FA]-,20.0,test,O=C(NCCc1c[nH]c2ccccc12)c1snnc1-c1ccccc1 +532835,Cn1cc(-c2ccc(CNC(=O)c3cc4ccccc4s3)cn2)cn1,347.09721,[M-H]-,20.0,test,Cn1cc(-c2ccc(CNC(=O)c3cc4ccccc4s3)cn2)cn1 +532836,Cn1cc(-c2ccc(CNC(=O)c3cc4ccccc4s3)cn2)cn1,347.09721,[M-H]-,20.0,test,Cn1cc(-c2ccc(CNC(=O)c3cc4ccccc4s3)cn2)cn1 +532837,Cn1cc(-c2ccc(CNC(=O)c3cc4ccccc4s3)cn2)cn1,347.09721,[M-H]-,60.0,test,Cn1cc(-c2ccc(CNC(=O)c3cc4ccccc4s3)cn2)cn1 +532838,Cn1cc(-c2ccc(CNC(=O)c3cc4ccccc4s3)cn2)cn1,347.09721,[M-H]-,30.0,test,Cn1cc(-c2ccc(CNC(=O)c3cc4ccccc4s3)cn2)cn1 +532839,Cn1cc(-c2ccc(CNC(=O)c3cc4ccccc4s3)cn2)cn1,347.09721,[M-H]-,20.0,test,Cn1cc(-c2ccc(CNC(=O)c3cc4ccccc4s3)cn2)cn1 +532840,Cn1cc(-c2ccc(CNC(=O)c3cc4ccccc4s3)cn2)cn1,393.10268,[M+FA]-,20.0,test,Cn1cc(-c2ccc(CNC(=O)c3cc4ccccc4s3)cn2)cn1 +532841,Cn1cc(-c2ccc(CNC(=O)c3cc4ccccc4s3)cn2)cn1,393.10268,[M+FA]-,20.0,test,Cn1cc(-c2ccc(CNC(=O)c3cc4ccccc4s3)cn2)cn1 +532842,Cn1cc(-c2ccc(CNC(=O)c3cc4ccccc4s3)cn2)cn1,393.10268,[M+FA]-,60.0,test,Cn1cc(-c2ccc(CNC(=O)c3cc4ccccc4s3)cn2)cn1 +532843,Cn1cc(-c2ccc(CNC(=O)c3cc4ccccc4s3)cn2)cn1,393.10268,[M+FA]-,15.0,test,Cn1cc(-c2ccc(CNC(=O)c3cc4ccccc4s3)cn2)cn1 +532844,Cn1cc(-c2ccc(CNC(=O)c3cc4ccccc4s3)cn2)cn1,393.10268,[M+FA]-,20.0,test,Cn1cc(-c2ccc(CNC(=O)c3cc4ccccc4s3)cn2)cn1 +532845,Cc1ccnc(NC(=O)c2sc3nc(-c4ccccc4)cn3c2C)c1,349.11176,[M+H]+,20.0,test,Cc1ccnc(NC(=O)c2sc3nc(-c4ccccc4)cn3c2C)c1 +532846,Cc1ccnc(NC(=O)c2sc3nc(-c4ccccc4)cn3c2C)c1,349.11176,[M+H]+,20.0,test,Cc1ccnc(NC(=O)c2sc3nc(-c4ccccc4)cn3c2C)c1 +532847,Cc1ccnc(NC(=O)c2sc3nc(-c4ccccc4)cn3c2C)c1,349.11176,[M+H]+,60.0,test,Cc1ccnc(NC(=O)c2sc3nc(-c4ccccc4)cn3c2C)c1 +532848,Cc1ccnc(NC(=O)c2sc3nc(-c4ccccc4)cn3c2C)c1,349.11176,[M+H]+,30.0,test,Cc1ccnc(NC(=O)c2sc3nc(-c4ccccc4)cn3c2C)c1 +532849,Cc1ccnc(NC(=O)c2sc3nc(-c4ccccc4)cn3c2C)c1,349.11176,[M+H]+,20.0,test,Cc1ccnc(NC(=O)c2sc3nc(-c4ccccc4)cn3c2C)c1 +532850,Cc1ccnc(NC(=O)c2sc3nc(-c4ccccc4)cn3c2C)c1,349.11176,[M+H]+,60.0,test,Cc1ccnc(NC(=O)c2sc3nc(-c4ccccc4)cn3c2C)c1 +532851,Cc1ccnc(NC(=O)c2sc3nc(-c4ccccc4)cn3c2C)c1,349.11176,[M+H]+,30.0,test,Cc1ccnc(NC(=O)c2sc3nc(-c4ccccc4)cn3c2C)c1 +532852,Cc1ccnc(NC(=O)c2sc3nc(-c4ccccc4)cn3c2C)c1,349.11176,[M+H]+,20.0,test,Cc1ccnc(NC(=O)c2sc3nc(-c4ccccc4)cn3c2C)c1 +532853,Cn1cc(-c2ccc(CNC(=O)c3cc4ccccc4s3)cn2)cn1,349.11176,[M+H]+,20.0,test,Cn1cc(-c2ccc(CNC(=O)c3cc4ccccc4s3)cn2)cn1 +532854,Cn1cc(-c2ccc(CNC(=O)c3cc4ccccc4s3)cn2)cn1,349.11176,[M+H]+,20.0,test,Cn1cc(-c2ccc(CNC(=O)c3cc4ccccc4s3)cn2)cn1 +532855,Cn1cc(-c2ccc(CNC(=O)c3cc4ccccc4s3)cn2)cn1,349.11176,[M+H]+,45.0,test,Cn1cc(-c2ccc(CNC(=O)c3cc4ccccc4s3)cn2)cn1 +532856,Cn1cc(-c2ccc(CNC(=O)c3cc4ccccc4s3)cn2)cn1,349.11176,[M+H]+,60.0,test,Cn1cc(-c2ccc(CNC(=O)c3cc4ccccc4s3)cn2)cn1 +532857,Cn1cc(-c2ccc(CNC(=O)c3cc4ccccc4s3)cn2)cn1,349.11176,[M+H]+,20.0,test,Cn1cc(-c2ccc(CNC(=O)c3cc4ccccc4s3)cn2)cn1 +532858,Cn1cc(-c2ccc(CNC(=O)c3cc4ccccc4s3)cn2)cn1,349.11176,[M+H]+,45.0,test,Cn1cc(-c2ccc(CNC(=O)c3cc4ccccc4s3)cn2)cn1 +532859,Cn1cc(-c2ccc(CNC(=O)c3cc4ccccc4s3)cn2)cn1,349.11176,[M+H]+,60.0,test,Cn1cc(-c2ccc(CNC(=O)c3cc4ccccc4s3)cn2)cn1 +532860,Cn1cc(-c2ccc(CNC(=O)c3cc4ccccc4s3)cn2)cn1,349.11176,[M+H]+,20.0,test,Cn1cc(-c2ccc(CNC(=O)c3cc4ccccc4s3)cn2)cn1 +532861,Cc1nc2ccccn2c1C(=O)NCc1cncc(-c2cccs2)c1,349.11176,[M+H]+,20.0,test,Cc1nc2ccccn2c1C(=O)NCc1cncc(-c2cccs2)c1 +532862,Cc1nc2ccccn2c1C(=O)NCc1cncc(-c2cccs2)c1,349.11176,[M+H]+,20.0,test,Cc1nc2ccccn2c1C(=O)NCc1cncc(-c2cccs2)c1 +532863,Cc1nc2ccccn2c1C(=O)NCc1cncc(-c2cccs2)c1,349.11176,[M+H]+,60.0,test,Cc1nc2ccccn2c1C(=O)NCc1cncc(-c2cccs2)c1 +532864,Cc1nc2ccccn2c1C(=O)NCc1cncc(-c2cccs2)c1,349.11176,[M+H]+,20.0,test,Cc1nc2ccccn2c1C(=O)NCc1cncc(-c2cccs2)c1 +532865,Cc1nc2ccccn2c1C(=O)NCc1cncc(-c2cccs2)c1,349.11176,[M+H]+,60.0,test,Cc1nc2ccccn2c1C(=O)NCc1cncc(-c2cccs2)c1 +532866,Cc1nc2ccccn2c1C(=O)NCc1cncc(-c2cccs2)c1,349.11176,[M+H]+,20.0,test,Cc1nc2ccccn2c1C(=O)NCc1cncc(-c2cccs2)c1 +532867,COc1c(O)cc2CC[n+]3c(cc4ccc5c(OCO5)c4c3)-c2c1,322.10738,[M]-,20.0,test,COc1cc2c(cc1O)CC[n+]1cc3c4c(ccc3cc1-2)OCO4 +532868,COc1c(O)cc2CC[n+]3c(cc4ccc5c(OCO5)c4c3)-c2c1,322.10738,[M]-,20.0,test,COc1cc2c(cc1O)CC[n+]1cc3c4c(ccc3cc1-2)OCO4 +532869,COc1c(O)cc2CC[n+]3c(cc4ccc5c(OCO5)c4c3)-c2c1,322.10738,[M]-,60.0,test,COc1cc2c(cc1O)CC[n+]1cc3c4c(ccc3cc1-2)OCO4 +532870,COc1c(O)cc2CC[n+]3c(cc4ccc5c(OCO5)c4c3)-c2c1,322.10738,[M]-,30.0,test,COc1cc2c(cc1O)CC[n+]1cc3c4c(ccc3cc1-2)OCO4 +532871,COc1c(O)cc2CC[n+]3c(cc4ccc5c(OCO5)c4c3)-c2c1,322.10738,[M]-,20.0,test,COc1cc2c(cc1O)CC[n+]1cc3c4c(ccc3cc1-2)OCO4 +532872,COc1c(O)c2c[n+]3c(cc2cc1)-c1cc2c(cc1CC3)OCO2,322.10738,[M]+,20.0,test,COc1ccc2cc3[n+](cc2c1O)CCc1cc2c(cc1-3)OCO2 +532873,COc1c(O)c2c[n+]3c(cc2cc1)-c1cc2c(cc1CC3)OCO2,322.10738,[M]+,20.0,test,COc1ccc2cc3[n+](cc2c1O)CCc1cc2c(cc1-3)OCO2 +532874,COc1c(O)c2c[n+]3c(cc2cc1)-c1cc2c(cc1CC3)OCO2,322.10738,[M]+,60.0,test,COc1ccc2cc3[n+](cc2c1O)CCc1cc2c(cc1-3)OCO2 +532875,COc1c(O)c2c[n+]3c(cc2cc1)-c1cc2c(cc1CC3)OCO2,322.10738,[M]+,20.0,test,COc1ccc2cc3[n+](cc2c1O)CCc1cc2c(cc1-3)OCO2 +532876,COc1c(O)c2c[n+]3c(cc2cc1)-c1cc2c(cc1CC3)OCO2,322.10738,[M]+,45.0,test,COc1ccc2cc3[n+](cc2c1O)CCc1cc2c(cc1-3)OCO2 +532877,COc1c(O)cc2CC[n+]3c(cc4ccc5c(OCO5)c4c3)-c2c1,322.10738,[M]+,20.0,test,COc1cc2c(cc1O)CC[n+]1cc3c4c(ccc3cc1-2)OCO4 +532878,COc1c(O)cc2CC[n+]3c(cc4ccc5c(OCO5)c4c3)-c2c1,322.10738,[M]+,20.0,test,COc1cc2c(cc1O)CC[n+]1cc3c4c(ccc3cc1-2)OCO4 +532879,COc1c(O)cc2CC[n+]3c(cc4ccc5c(OCO5)c4c3)-c2c1,322.10738,[M]+,60.0,test,COc1cc2c(cc1O)CC[n+]1cc3c4c(ccc3cc1-2)OCO4 +532880,COc1c(O)cc2CC[n+]3c(cc4ccc5c(OCO5)c4c3)-c2c1,322.10738,[M]+,20.0,test,COc1cc2c(cc1O)CC[n+]1cc3c4c(ccc3cc1-2)OCO4 +532881,COc1c(O)cc2CC[n+]3c(cc4ccc5c(OCO5)c4c3)-c2c1,322.10738,[M]+,60.0,test,COc1cc2c(cc1O)CC[n+]1cc3c4c(ccc3cc1-2)OCO4 +532882,COc1c(O)cc2CC[n+]3c(cc4ccc5c(OCO5)c4c3)-c2c1,322.10738,[M]+,20.0,test,COc1cc2c(cc1O)CC[n+]1cc3c4c(ccc3cc1-2)OCO4 +532883,Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1,411.02508,[M+H]+,20.0,test,Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1 +532884,Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1,411.02508,[M+H]+,20.0,test,Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1 +532885,Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1,411.02508,[M+H]+,60.0,test,Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1 +532886,Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1,411.02508,[M+H]+,15.0,test,Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1 +532887,Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1,411.02508,[M+H]+,20.0,test,Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1 +532888,Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1,411.02508,[M+H]+,20.0,test,Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1 +532889,Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1,411.02508,[M+H]+,20.0,test,Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1 +532890,Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1,411.02508,[M+H]+,60.0,test,Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1 +532891,Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1,411.02508,[M+H]+,30.0,test,Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1 +532892,Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1,411.02508,[M+H]+,20.0,test,Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1 +532893,Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1,411.02508,[M+H]+,60.0,test,Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1 +532894,Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1,411.02508,[M+H]+,30.0,test,Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1 +532895,Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1,411.02508,[M+H]+,20.0,test,Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1 +532896,NC(=O)C[C@H](NC(=O)c1c(-c2ccccc2Cl)[nH]nc1)c1ccccc1,367.09673,[M-H]-,20.0,test,NC(=O)C[C@H](NC(=O)c1cn[nH]c1-c1ccccc1Cl)c1ccccc1 +532897,NC(=O)C[C@H](NC(=O)c1c(-c2ccccc2Cl)[nH]nc1)c1ccccc1,367.09673,[M-H]-,20.0,test,NC(=O)C[C@H](NC(=O)c1cn[nH]c1-c1ccccc1Cl)c1ccccc1 +532898,NC(=O)C[C@H](NC(=O)c1c(-c2ccccc2Cl)[nH]nc1)c1ccccc1,367.09673,[M-H]-,60.0,test,NC(=O)C[C@H](NC(=O)c1cn[nH]c1-c1ccccc1Cl)c1ccccc1 +532899,NC(=O)C[C@H](NC(=O)c1c(-c2ccccc2Cl)[nH]nc1)c1ccccc1,367.09673,[M-H]-,30.0,test,NC(=O)C[C@H](NC(=O)c1cn[nH]c1-c1ccccc1Cl)c1ccccc1 +532900,NC(=O)C[C@H](NC(=O)c1c(-c2ccccc2Cl)[nH]nc1)c1ccccc1,367.09673,[M-H]-,20.0,test,NC(=O)C[C@H](NC(=O)c1cn[nH]c1-c1ccccc1Cl)c1ccccc1 +532901,NC(=O)C[C@H](NC(=O)c1c(-c2ccccc2Cl)[nH]nc1)c1ccccc1,367.09673,[M-H]-,60.0,test,NC(=O)C[C@H](NC(=O)c1cn[nH]c1-c1ccccc1Cl)c1ccccc1 +532902,NC(=O)C[C@H](NC(=O)c1c(-c2ccccc2Cl)[nH]nc1)c1ccccc1,367.09673,[M-H]-,30.0,test,NC(=O)C[C@H](NC(=O)c1cn[nH]c1-c1ccccc1Cl)c1ccccc1 +532903,NC(=O)C[C@H](NC(=O)c1c(-c2ccccc2Cl)[nH]nc1)c1ccccc1,367.09673,[M-H]-,20.0,test,NC(=O)C[C@H](NC(=O)c1cn[nH]c1-c1ccccc1Cl)c1ccccc1 +532904,NC(=O)C[C@H](NC(=O)c1c(-c2ccccc2Cl)[nH]nc1)c1ccccc1,403.0734,[M+Cl]-,20.0,test,NC(=O)C[C@H](NC(=O)c1cn[nH]c1-c1ccccc1Cl)c1ccccc1 +532905,NC(=O)C[C@H](NC(=O)c1c(-c2ccccc2Cl)[nH]nc1)c1ccccc1,403.0734,[M+Cl]-,20.0,test,NC(=O)C[C@H](NC(=O)c1cn[nH]c1-c1ccccc1Cl)c1ccccc1 +532906,NC(=O)C[C@H](NC(=O)c1c(-c2ccccc2Cl)[nH]nc1)c1ccccc1,403.0734,[M+Cl]-,60.0,test,NC(=O)C[C@H](NC(=O)c1cn[nH]c1-c1ccccc1Cl)c1ccccc1 +532907,NC(=O)C[C@H](NC(=O)c1c(-c2ccccc2Cl)[nH]nc1)c1ccccc1,403.0734,[M+Cl]-,15.0,test,NC(=O)C[C@H](NC(=O)c1cn[nH]c1-c1ccccc1Cl)c1ccccc1 +532908,NC(=O)C[C@H](NC(=O)c1c(-c2ccccc2Cl)[nH]nc1)c1ccccc1,403.0734,[M+Cl]-,20.0,test,NC(=O)C[C@H](NC(=O)c1cn[nH]c1-c1ccccc1Cl)c1ccccc1 +532909,NC(=O)C[C@H](NC(=O)c1c(-c2ccccc2Cl)[nH]nc1)c1ccccc1,413.10221,[M+FA]-,20.0,test,NC(=O)C[C@H](NC(=O)c1cn[nH]c1-c1ccccc1Cl)c1ccccc1 +532910,NC(=O)C[C@H](NC(=O)c1c(-c2ccccc2Cl)[nH]nc1)c1ccccc1,413.10221,[M+FA]-,20.0,test,NC(=O)C[C@H](NC(=O)c1cn[nH]c1-c1ccccc1Cl)c1ccccc1 +532911,NC(=O)C[C@H](NC(=O)c1c(-c2ccccc2Cl)[nH]nc1)c1ccccc1,413.10221,[M+FA]-,60.0,test,NC(=O)C[C@H](NC(=O)c1cn[nH]c1-c1ccccc1Cl)c1ccccc1 +532912,NC(=O)C[C@H](NC(=O)c1c(-c2ccccc2Cl)[nH]nc1)c1ccccc1,413.10221,[M+FA]-,15.0,test,NC(=O)C[C@H](NC(=O)c1cn[nH]c1-c1ccccc1Cl)c1ccccc1 +532913,NC(=O)C[C@H](NC(=O)c1c(-c2ccccc2Cl)[nH]nc1)c1ccccc1,413.10221,[M+FA]-,20.0,test,NC(=O)C[C@H](NC(=O)c1cn[nH]c1-c1ccccc1Cl)c1ccccc1 +532914,O=C(NCc1nc2ccccc2[nH]1)C1CC(=O)N(c2ccc(Cl)cc2)C1,367.09673,[M-H]-,20.0,test,O=C(NCc1nc2ccccc2[nH]1)C1CC(=O)N(c2ccc(Cl)cc2)C1 +532915,O=C(NCc1nc2ccccc2[nH]1)C1CC(=O)N(c2ccc(Cl)cc2)C1,367.09673,[M-H]-,20.0,test,O=C(NCc1nc2ccccc2[nH]1)C1CC(=O)N(c2ccc(Cl)cc2)C1 +532916,O=C(NCc1nc2ccccc2[nH]1)C1CC(=O)N(c2ccc(Cl)cc2)C1,367.09673,[M-H]-,60.0,test,O=C(NCc1nc2ccccc2[nH]1)C1CC(=O)N(c2ccc(Cl)cc2)C1 +532917,O=C(NCc1nc2ccccc2[nH]1)C1CC(=O)N(c2ccc(Cl)cc2)C1,367.09673,[M-H]-,15.0,test,O=C(NCc1nc2ccccc2[nH]1)C1CC(=O)N(c2ccc(Cl)cc2)C1 +532918,O=C(NCc1nc2ccccc2[nH]1)C1CC(=O)N(c2ccc(Cl)cc2)C1,367.09673,[M-H]-,20.0,test,O=C(NCc1nc2ccccc2[nH]1)C1CC(=O)N(c2ccc(Cl)cc2)C1 +532919,O=C(NCc1nc2ccccc2[nH]1)C1CC(=O)N(c2ccc(Cl)cc2)C1,403.0734,[M+Cl]-,15.0,test,O=C(NCc1nc2ccccc2[nH]1)C1CC(=O)N(c2ccc(Cl)cc2)C1 +532920,O=C(NCc1nc2ccccc2[nH]1)C1CC(=O)N(c2ccc(Cl)cc2)C1,403.0734,[M+Cl]-,15.0,test,O=C(NCc1nc2ccccc2[nH]1)C1CC(=O)N(c2ccc(Cl)cc2)C1 +532921,O=C(NCc1nc2ccccc2[nH]1)C1CC(=O)N(c2ccc(Cl)cc2)C1,403.0734,[M+Cl]-,60.0,test,O=C(NCc1nc2ccccc2[nH]1)C1CC(=O)N(c2ccc(Cl)cc2)C1 +532922,O=C(NCc1nc2ccccc2[nH]1)C1CC(=O)N(c2ccc(Cl)cc2)C1,403.0734,[M+Cl]-,20.0,test,O=C(NCc1nc2ccccc2[nH]1)C1CC(=O)N(c2ccc(Cl)cc2)C1 +532923,O=C(NCc1nc2ccccc2[nH]1)C1CC(=O)N(c2ccc(Cl)cc2)C1,403.0734,[M+Cl]-,15.0,test,O=C(NCc1nc2ccccc2[nH]1)C1CC(=O)N(c2ccc(Cl)cc2)C1 +532924,O=C(NCc1nc2ccccc2[nH]1)C1CC(=O)N(c2ccc(Cl)cc2)C1,413.10221,[M+FA]-,20.0,test,O=C(NCc1nc2ccccc2[nH]1)C1CC(=O)N(c2ccc(Cl)cc2)C1 +532925,O=C(NCc1nc2ccccc2[nH]1)C1CC(=O)N(c2ccc(Cl)cc2)C1,413.10221,[M+FA]-,20.0,test,O=C(NCc1nc2ccccc2[nH]1)C1CC(=O)N(c2ccc(Cl)cc2)C1 +532926,O=C(NCc1nc2ccccc2[nH]1)C1CC(=O)N(c2ccc(Cl)cc2)C1,413.10221,[M+FA]-,60.0,test,O=C(NCc1nc2ccccc2[nH]1)C1CC(=O)N(c2ccc(Cl)cc2)C1 +532927,O=C(NCc1nc2ccccc2[nH]1)C1CC(=O)N(c2ccc(Cl)cc2)C1,413.10221,[M+FA]-,15.0,test,O=C(NCc1nc2ccccc2[nH]1)C1CC(=O)N(c2ccc(Cl)cc2)C1 +532928,O=C(NCc1nc2ccccc2[nH]1)C1CC(=O)N(c2ccc(Cl)cc2)C1,413.10221,[M+FA]-,20.0,test,O=C(NCc1nc2ccccc2[nH]1)C1CC(=O)N(c2ccc(Cl)cc2)C1 +532929,NC(=O)C[C@H](NC(=O)c1c(-c2ccccc2Cl)[nH]nc1)c1ccccc1,369.11128,[M+H]+,20.0,test,NC(=O)C[C@H](NC(=O)c1cn[nH]c1-c1ccccc1Cl)c1ccccc1 +532930,NC(=O)C[C@H](NC(=O)c1c(-c2ccccc2Cl)[nH]nc1)c1ccccc1,369.11128,[M+H]+,20.0,test,NC(=O)C[C@H](NC(=O)c1cn[nH]c1-c1ccccc1Cl)c1ccccc1 +532931,NC(=O)C[C@H](NC(=O)c1c(-c2ccccc2Cl)[nH]nc1)c1ccccc1,369.11128,[M+H]+,60.0,test,NC(=O)C[C@H](NC(=O)c1cn[nH]c1-c1ccccc1Cl)c1ccccc1 +532932,NC(=O)C[C@H](NC(=O)c1c(-c2ccccc2Cl)[nH]nc1)c1ccccc1,369.11128,[M+H]+,15.0,test,NC(=O)C[C@H](NC(=O)c1cn[nH]c1-c1ccccc1Cl)c1ccccc1 +532933,NC(=O)C[C@H](NC(=O)c1c(-c2ccccc2Cl)[nH]nc1)c1ccccc1,369.11128,[M+H]+,20.0,test,NC(=O)C[C@H](NC(=O)c1cn[nH]c1-c1ccccc1Cl)c1ccccc1 +532934,O=C(NCc1nc2ccccc2[nH]1)C1CC(=O)N(c2ccc(Cl)cc2)C1,369.11128,[M+H]+,20.0,test,O=C(NCc1nc2ccccc2[nH]1)C1CC(=O)N(c2ccc(Cl)cc2)C1 +532935,O=C(NCc1nc2ccccc2[nH]1)C1CC(=O)N(c2ccc(Cl)cc2)C1,369.11128,[M+H]+,20.0,test,O=C(NCc1nc2ccccc2[nH]1)C1CC(=O)N(c2ccc(Cl)cc2)C1 +532936,O=C(NCc1nc2ccccc2[nH]1)C1CC(=O)N(c2ccc(Cl)cc2)C1,369.11128,[M+H]+,30.0,test,O=C(NCc1nc2ccccc2[nH]1)C1CC(=O)N(c2ccc(Cl)cc2)C1 +532937,O=C(NCc1nc2ccccc2[nH]1)C1CC(=O)N(c2ccc(Cl)cc2)C1,369.11128,[M+H]+,60.0,test,O=C(NCc1nc2ccccc2[nH]1)C1CC(=O)N(c2ccc(Cl)cc2)C1 +532938,O=C(NCc1nc2ccccc2[nH]1)C1CC(=O)N(c2ccc(Cl)cc2)C1,369.11128,[M+H]+,20.0,test,O=C(NCc1nc2ccccc2[nH]1)C1CC(=O)N(c2ccc(Cl)cc2)C1 +532939,O=C(NCc1nc2ccccc2[nH]1)C1CC(=O)N(c2ccc(Cl)cc2)C1,369.11128,[M+H]+,45.0,test,O=C(NCc1nc2ccccc2[nH]1)C1CC(=O)N(c2ccc(Cl)cc2)C1 +532940,O=C(NCc1nc2ccccc2[nH]1)C1CC(=O)N(c2ccc(Cl)cc2)C1,369.11128,[M+H]+,60.0,test,O=C(NCc1nc2ccccc2[nH]1)C1CC(=O)N(c2ccc(Cl)cc2)C1 +532941,O=C(NCc1nc2ccccc2[nH]1)C1CC(=O)N(c2ccc(Cl)cc2)C1,369.11128,[M+H]+,20.0,test,O=C(NCc1nc2ccccc2[nH]1)C1CC(=O)N(c2ccc(Cl)cc2)C1 +532942,Cc1ccc(N2C(=O)C3N=NN(Cc4ccc(Cl)cc4)C3C2=O)cc1C,369.11128,[M+H]+,20.0,test,Cc1ccc(N2C(=O)C3N=NN(Cc4ccc(Cl)cc4)C3C2=O)cc1C +532943,Cc1ccc(N2C(=O)C3N=NN(Cc4ccc(Cl)cc4)C3C2=O)cc1C,369.11128,[M+H]+,20.0,test,Cc1ccc(N2C(=O)C3N=NN(Cc4ccc(Cl)cc4)C3C2=O)cc1C +532944,Cc1ccc(N2C(=O)C3N=NN(Cc4ccc(Cl)cc4)C3C2=O)cc1C,369.11128,[M+H]+,60.0,test,Cc1ccc(N2C(=O)C3N=NN(Cc4ccc(Cl)cc4)C3C2=O)cc1C +532945,Cc1ccc(N2C(=O)C3N=NN(Cc4ccc(Cl)cc4)C3C2=O)cc1C,369.11128,[M+H]+,30.0,test,Cc1ccc(N2C(=O)C3N=NN(Cc4ccc(Cl)cc4)C3C2=O)cc1C +532946,Cc1ccc(N2C(=O)C3N=NN(Cc4ccc(Cl)cc4)C3C2=O)cc1C,369.11128,[M+H]+,20.0,test,Cc1ccc(N2C(=O)C3N=NN(Cc4ccc(Cl)cc4)C3C2=O)cc1C +532947,Cc1nn(C)c(NC(=O)NCc2cc(F)c(F)c(F)c2)c1-c1ccccc1,373.12817,[M-H]-,20.0,test,Cc1nn(C)c(NC(=O)NCc2cc(F)c(F)c(F)c2)c1-c1ccccc1 +532948,Cc1nn(C)c(NC(=O)NCc2cc(F)c(F)c(F)c2)c1-c1ccccc1,373.12817,[M-H]-,20.0,test,Cc1nn(C)c(NC(=O)NCc2cc(F)c(F)c(F)c2)c1-c1ccccc1 +532949,Cc1nn(C)c(NC(=O)NCc2cc(F)c(F)c(F)c2)c1-c1ccccc1,373.12817,[M-H]-,60.0,test,Cc1nn(C)c(NC(=O)NCc2cc(F)c(F)c(F)c2)c1-c1ccccc1 +532950,Cc1nn(C)c(NC(=O)NCc2cc(F)c(F)c(F)c2)c1-c1ccccc1,373.12817,[M-H]-,30.0,test,Cc1nn(C)c(NC(=O)NCc2cc(F)c(F)c(F)c2)c1-c1ccccc1 +532951,Cc1nn(C)c(NC(=O)NCc2cc(F)c(F)c(F)c2)c1-c1ccccc1,373.12817,[M-H]-,20.0,test,Cc1nn(C)c(NC(=O)NCc2cc(F)c(F)c(F)c2)c1-c1ccccc1 +532952,Cc1nn(C)c(NC(=O)NCc2cc(F)c(F)c(F)c2)c1-c1ccccc1,373.12817,[M-H]-,60.0,test,Cc1nn(C)c(NC(=O)NCc2cc(F)c(F)c(F)c2)c1-c1ccccc1 +532953,Cc1nn(C)c(NC(=O)NCc2cc(F)c(F)c(F)c2)c1-c1ccccc1,373.12817,[M-H]-,30.0,test,Cc1nn(C)c(NC(=O)NCc2cc(F)c(F)c(F)c2)c1-c1ccccc1 +532954,Cc1nn(C)c(NC(=O)NCc2cc(F)c(F)c(F)c2)c1-c1ccccc1,373.12817,[M-H]-,20.0,test,Cc1nn(C)c(NC(=O)NCc2cc(F)c(F)c(F)c2)c1-c1ccccc1 +532955,Cc1nn(C)c(NC(=O)NCc2cc(F)c(F)c(F)c2)c1-c1ccccc1,409.10485,[M+Cl]-,20.0,test,Cc1nn(C)c(NC(=O)NCc2cc(F)c(F)c(F)c2)c1-c1ccccc1 +532956,Cc1nn(C)c(NC(=O)NCc2cc(F)c(F)c(F)c2)c1-c1ccccc1,409.10485,[M+Cl]-,20.0,test,Cc1nn(C)c(NC(=O)NCc2cc(F)c(F)c(F)c2)c1-c1ccccc1 +532957,Cc1nn(C)c(NC(=O)NCc2cc(F)c(F)c(F)c2)c1-c1ccccc1,409.10485,[M+Cl]-,60.0,test,Cc1nn(C)c(NC(=O)NCc2cc(F)c(F)c(F)c2)c1-c1ccccc1 +532958,Cc1nn(C)c(NC(=O)NCc2cc(F)c(F)c(F)c2)c1-c1ccccc1,409.10485,[M+Cl]-,15.0,test,Cc1nn(C)c(NC(=O)NCc2cc(F)c(F)c(F)c2)c1-c1ccccc1 +532959,Cc1nn(C)c(NC(=O)NCc2cc(F)c(F)c(F)c2)c1-c1ccccc1,409.10485,[M+Cl]-,20.0,test,Cc1nn(C)c(NC(=O)NCc2cc(F)c(F)c(F)c2)c1-c1ccccc1 +532960,Cc1nn(C)c(NC(=O)NCc2cc(F)c(F)c(F)c2)c1-c1ccccc1,419.13365,[M+FA]-,20.0,test,Cc1nn(C)c(NC(=O)NCc2cc(F)c(F)c(F)c2)c1-c1ccccc1 +532961,Cc1nn(C)c(NC(=O)NCc2cc(F)c(F)c(F)c2)c1-c1ccccc1,419.13365,[M+FA]-,20.0,test,Cc1nn(C)c(NC(=O)NCc2cc(F)c(F)c(F)c2)c1-c1ccccc1 +532962,Cc1nn(C)c(NC(=O)NCc2cc(F)c(F)c(F)c2)c1-c1ccccc1,419.13365,[M+FA]-,60.0,test,Cc1nn(C)c(NC(=O)NCc2cc(F)c(F)c(F)c2)c1-c1ccccc1 +532963,Cc1nn(C)c(NC(=O)NCc2cc(F)c(F)c(F)c2)c1-c1ccccc1,419.13365,[M+FA]-,15.0,test,Cc1nn(C)c(NC(=O)NCc2cc(F)c(F)c(F)c2)c1-c1ccccc1 +532964,Cc1nn(C)c(NC(=O)NCc2cc(F)c(F)c(F)c2)c1-c1ccccc1,419.13365,[M+FA]-,20.0,test,Cc1nn(C)c(NC(=O)NCc2cc(F)c(F)c(F)c2)c1-c1ccccc1 +532965,Cc1nn(C)c(NC(=O)NCc2cc(F)c(F)c(F)c2)c1-c1ccccc1,419.13365,[M+FA]-,60.0,test,Cc1nn(C)c(NC(=O)NCc2cc(F)c(F)c(F)c2)c1-c1ccccc1 +532966,Cc1nn(C)c(NC(=O)NCc2cc(F)c(F)c(F)c2)c1-c1ccccc1,419.13365,[M+FA]-,15.0,test,Cc1nn(C)c(NC(=O)NCc2cc(F)c(F)c(F)c2)c1-c1ccccc1 +532967,Cc1nn(C)c(NC(=O)NCc2cc(F)c(F)c(F)c2)c1-c1ccccc1,419.13365,[M+FA]-,20.0,test,Cc1nn(C)c(NC(=O)NCc2cc(F)c(F)c(F)c2)c1-c1ccccc1 +532968,Cc1nn(C)c(NC(=O)NCc2cc(F)c(F)c(F)c2)c1-c1ccccc1,375.14272,[M+H]+,20.0,test,Cc1nn(C)c(NC(=O)NCc2cc(F)c(F)c(F)c2)c1-c1ccccc1 +532969,Cc1nn(C)c(NC(=O)NCc2cc(F)c(F)c(F)c2)c1-c1ccccc1,375.14272,[M+H]+,20.0,test,Cc1nn(C)c(NC(=O)NCc2cc(F)c(F)c(F)c2)c1-c1ccccc1 +532970,Cc1nn(C)c(NC(=O)NCc2cc(F)c(F)c(F)c2)c1-c1ccccc1,375.14272,[M+H]+,60.0,test,Cc1nn(C)c(NC(=O)NCc2cc(F)c(F)c(F)c2)c1-c1ccccc1 +532971,Cc1nn(C)c(NC(=O)NCc2cc(F)c(F)c(F)c2)c1-c1ccccc1,375.14272,[M+H]+,30.0,test,Cc1nn(C)c(NC(=O)NCc2cc(F)c(F)c(F)c2)c1-c1ccccc1 +532972,Cc1nn(C)c(NC(=O)NCc2cc(F)c(F)c(F)c2)c1-c1ccccc1,375.14272,[M+H]+,20.0,test,Cc1nn(C)c(NC(=O)NCc2cc(F)c(F)c(F)c2)c1-c1ccccc1 +532973,Cc1nn(C)c(NC(=O)NCc2cc(F)c(F)c(F)c2)c1-c1ccccc1,375.14272,[M+H]+,60.0,test,Cc1nn(C)c(NC(=O)NCc2cc(F)c(F)c(F)c2)c1-c1ccccc1 +532974,Cc1nn(C)c(NC(=O)NCc2cc(F)c(F)c(F)c2)c1-c1ccccc1,375.14272,[M+H]+,30.0,test,Cc1nn(C)c(NC(=O)NCc2cc(F)c(F)c(F)c2)c1-c1ccccc1 +532975,Cc1nn(C)c(NC(=O)NCc2cc(F)c(F)c(F)c2)c1-c1ccccc1,375.14272,[M+H]+,20.0,test,Cc1nn(C)c(NC(=O)NCc2cc(F)c(F)c(F)c2)c1-c1ccccc1 +532976,CC(c1cc(F)c(F)cc1)N(C)C(=O)c1cn(Cc2cc(F)ccc2)nn1,375.14272,[M+H]+,20.0,test,CC(c1ccc(F)c(F)c1)N(C)C(=O)c1cn(Cc2cccc(F)c2)nn1 +532977,CC(c1cc(F)c(F)cc1)N(C)C(=O)c1cn(Cc2cc(F)ccc2)nn1,375.14272,[M+H]+,20.0,test,CC(c1ccc(F)c(F)c1)N(C)C(=O)c1cn(Cc2cccc(F)c2)nn1 +532978,CC(c1cc(F)c(F)cc1)N(C)C(=O)c1cn(Cc2cc(F)ccc2)nn1,375.14272,[M+H]+,60.0,test,CC(c1ccc(F)c(F)c1)N(C)C(=O)c1cn(Cc2cccc(F)c2)nn1 +532979,CC(c1cc(F)c(F)cc1)N(C)C(=O)c1cn(Cc2cc(F)ccc2)nn1,375.14272,[M+H]+,15.0,test,CC(c1ccc(F)c(F)c1)N(C)C(=O)c1cn(Cc2cccc(F)c2)nn1 +532980,CC(c1cc(F)c(F)cc1)N(C)C(=O)c1cn(Cc2cc(F)ccc2)nn1,375.14272,[M+H]+,20.0,test,CC(c1ccc(F)c(F)c1)N(C)C(=O)c1cn(Cc2cccc(F)c2)nn1 +532981,N#Cc1c(N2CC(Oc3cc(C(F)(F)F)ncc3)C2)nc2CCCCc2c1,375.14272,[M+H]+,20.0,test,N#Cc1cc2c(nc1N1CC(Oc3ccnc(C(F)(F)F)c3)C1)CCCC2 +532982,N#Cc1c(N2CC(Oc3cc(C(F)(F)F)ncc3)C2)nc2CCCCc2c1,375.14272,[M+H]+,20.0,test,N#Cc1cc2c(nc1N1CC(Oc3ccnc(C(F)(F)F)c3)C1)CCCC2 +532983,N#Cc1c(N2CC(Oc3cc(C(F)(F)F)ncc3)C2)nc2CCCCc2c1,375.14272,[M+H]+,60.0,test,N#Cc1cc2c(nc1N1CC(Oc3ccnc(C(F)(F)F)c3)C1)CCCC2 +532984,N#Cc1c(N2CC(Oc3cc(C(F)(F)F)ncc3)C2)nc2CCCCc2c1,375.14272,[M+H]+,20.0,test,N#Cc1cc2c(nc1N1CC(Oc3ccnc(C(F)(F)F)c3)C1)CCCC2 +532985,N#Cc1c(N2CC(Oc3cc(C(F)(F)F)ncc3)C2)nc2CCCCc2c1,375.14272,[M+H]+,45.0,test,N#Cc1cc2c(nc1N1CC(Oc3ccnc(C(F)(F)F)c3)C1)CCCC2 +532986,N#Cc1c(N2CC(Oc3cc(C(F)(F)F)ncc3)C2)nc2CCCCc2c1,375.14272,[M+H]+,60.0,test,N#Cc1cc2c(nc1N1CC(Oc3ccnc(C(F)(F)F)c3)C1)CCCC2 +532987,N#Cc1c(N2CC(Oc3cc(C(F)(F)F)ncc3)C2)nc2CCCCc2c1,375.14272,[M+H]+,20.0,test,N#Cc1cc2c(nc1N1CC(Oc3ccnc(C(F)(F)F)c3)C1)CCCC2 +532988,N#Cc1c(N2CC(Oc3cc(C(F)(F)F)ncc3)C2)nc2CCCCc2c1,375.14272,[M+H]+,45.0,test,N#Cc1cc2c(nc1N1CC(Oc3ccnc(C(F)(F)F)c3)C1)CCCC2 +532989,CSc1cccc(NC(=O)c2sccc2S(=O)(=O)N(C)c2ccc(F)cc2)c1,435.03126,[M-H]-,20.0,test,CSc1cccc(NC(=O)c2sccc2S(=O)(=O)N(C)c2ccc(F)cc2)c1 +532990,CSc1cccc(NC(=O)c2sccc2S(=O)(=O)N(C)c2ccc(F)cc2)c1,435.03126,[M-H]-,20.0,test,CSc1cccc(NC(=O)c2sccc2S(=O)(=O)N(C)c2ccc(F)cc2)c1 +532991,CSc1cccc(NC(=O)c2sccc2S(=O)(=O)N(C)c2ccc(F)cc2)c1,435.03126,[M-H]-,60.0,test,CSc1cccc(NC(=O)c2sccc2S(=O)(=O)N(C)c2ccc(F)cc2)c1 +532992,CSc1cccc(NC(=O)c2sccc2S(=O)(=O)N(C)c2ccc(F)cc2)c1,435.03126,[M-H]-,15.0,test,CSc1cccc(NC(=O)c2sccc2S(=O)(=O)N(C)c2ccc(F)cc2)c1 +532993,CSc1cccc(NC(=O)c2sccc2S(=O)(=O)N(C)c2ccc(F)cc2)c1,435.03126,[M-H]-,20.0,test,CSc1cccc(NC(=O)c2sccc2S(=O)(=O)N(C)c2ccc(F)cc2)c1 +532994,CSc1cccc(NC(=O)c2sccc2S(=O)(=O)N(C)c2ccc(F)cc2)c1,435.03126,[M-H]-,20.0,test,CSc1cccc(NC(=O)c2sccc2S(=O)(=O)N(C)c2ccc(F)cc2)c1 +532995,CSc1cccc(NC(=O)c2sccc2S(=O)(=O)N(C)c2ccc(F)cc2)c1,435.03126,[M-H]-,15.0,test,CSc1cccc(NC(=O)c2sccc2S(=O)(=O)N(C)c2ccc(F)cc2)c1 +532996,CSc1cccc(NC(=O)c2sccc2S(=O)(=O)N(C)c2ccc(F)cc2)c1,435.03126,[M-H]-,60.0,test,CSc1cccc(NC(=O)c2sccc2S(=O)(=O)N(C)c2ccc(F)cc2)c1 +532997,CSc1cccc(NC(=O)c2sccc2S(=O)(=O)N(C)c2ccc(F)cc2)c1,471.00794,[M+Cl]-,20.0,test,CSc1cccc(NC(=O)c2sccc2S(=O)(=O)N(C)c2ccc(F)cc2)c1 +532998,CSc1cccc(NC(=O)c2sccc2S(=O)(=O)N(C)c2ccc(F)cc2)c1,471.00794,[M+Cl]-,20.0,test,CSc1cccc(NC(=O)c2sccc2S(=O)(=O)N(C)c2ccc(F)cc2)c1 +532999,CSc1cccc(NC(=O)c2sccc2S(=O)(=O)N(C)c2ccc(F)cc2)c1,471.00794,[M+Cl]-,60.0,test,CSc1cccc(NC(=O)c2sccc2S(=O)(=O)N(C)c2ccc(F)cc2)c1 +533000,CSc1cccc(NC(=O)c2sccc2S(=O)(=O)N(C)c2ccc(F)cc2)c1,471.00794,[M+Cl]-,15.0,test,CSc1cccc(NC(=O)c2sccc2S(=O)(=O)N(C)c2ccc(F)cc2)c1 +533001,CSc1cccc(NC(=O)c2sccc2S(=O)(=O)N(C)c2ccc(F)cc2)c1,471.00794,[M+Cl]-,20.0,test,CSc1cccc(NC(=O)c2sccc2S(=O)(=O)N(C)c2ccc(F)cc2)c1 +533002,CSc1cccc(NC(=O)c2sccc2S(=O)(=O)N(C)c2ccc(F)cc2)c1,471.00794,[M+Cl]-,60.0,test,CSc1cccc(NC(=O)c2sccc2S(=O)(=O)N(C)c2ccc(F)cc2)c1 +533003,CSc1cccc(NC(=O)c2sccc2S(=O)(=O)N(C)c2ccc(F)cc2)c1,471.00794,[M+Cl]-,20.0,test,CSc1cccc(NC(=O)c2sccc2S(=O)(=O)N(C)c2ccc(F)cc2)c1 +533004,CSc1cccc(NC(=O)c2sccc2S(=O)(=O)N(C)c2ccc(F)cc2)c1,471.00794,[M+Cl]-,15.0,test,CSc1cccc(NC(=O)c2sccc2S(=O)(=O)N(C)c2ccc(F)cc2)c1 +533005,CSc1cccc(NC(=O)c2sccc2S(=O)(=O)N(C)c2ccc(F)cc2)c1,437.04581,[M+H]+,20.0,test,CSc1cccc(NC(=O)c2sccc2S(=O)(=O)N(C)c2ccc(F)cc2)c1 +533006,CSc1cccc(NC(=O)c2sccc2S(=O)(=O)N(C)c2ccc(F)cc2)c1,437.04581,[M+H]+,20.0,test,CSc1cccc(NC(=O)c2sccc2S(=O)(=O)N(C)c2ccc(F)cc2)c1 +533007,CSc1cccc(NC(=O)c2sccc2S(=O)(=O)N(C)c2ccc(F)cc2)c1,437.04581,[M+H]+,60.0,test,CSc1cccc(NC(=O)c2sccc2S(=O)(=O)N(C)c2ccc(F)cc2)c1 +533008,CSc1cccc(NC(=O)c2sccc2S(=O)(=O)N(C)c2ccc(F)cc2)c1,437.04581,[M+H]+,15.0,test,CSc1cccc(NC(=O)c2sccc2S(=O)(=O)N(C)c2ccc(F)cc2)c1 +533009,CSc1cccc(NC(=O)c2sccc2S(=O)(=O)N(C)c2ccc(F)cc2)c1,437.04581,[M+H]+,20.0,test,CSc1cccc(NC(=O)c2sccc2S(=O)(=O)N(C)c2ccc(F)cc2)c1 +533010,Cc1ccc2ncc(C(=O)N3CCc4ccccc4C3)c(=O)n2c1,364.13028,[M+FA]-,20.0,test,Cc1ccc2ncc(C(=O)N3CCc4ccccc4C3)c(=O)n2c1 +533011,COc1ccc2ccccc2c1/C=N/NC(=O)Nc1ccccc1,318.1248,[M-H]-,20.0,test,COc1ccc2ccccc2c1/C=N/NC(=O)Nc1ccccc1 +533012,COc1ccc2ccccc2c1/C=N/NC(=O)Nc1ccccc1,318.1248,[M-H]-,20.0,test,COc1ccc2ccccc2c1/C=N/NC(=O)Nc1ccccc1 +533013,COc1ccc2ccccc2c1/C=N/NC(=O)Nc1ccccc1,318.1248,[M-H]-,60.0,test,COc1ccc2ccccc2c1/C=N/NC(=O)Nc1ccccc1 +533014,COc1ccc2ccccc2c1/C=N/NC(=O)Nc1ccccc1,318.1248,[M-H]-,15.0,test,COc1ccc2ccccc2c1/C=N/NC(=O)Nc1ccccc1 +533015,COc1ccc2ccccc2c1/C=N/NC(=O)Nc1ccccc1,318.1248,[M-H]-,20.0,test,COc1ccc2ccccc2c1/C=N/NC(=O)Nc1ccccc1 +533016,O=C(CCc1ccccc1)N/N=C/c1ccc2cccc(O)c2n1,318.1248,[M-H]-,20.0,test,O=C(CCc1ccccc1)N/N=C/c1ccc2cccc(O)c2n1 +533017,O=C(CCc1ccccc1)N/N=C/c1ccc2cccc(O)c2n1,318.1248,[M-H]-,20.0,test,O=C(CCc1ccccc1)N/N=C/c1ccc2cccc(O)c2n1 +533018,O=C(CCc1ccccc1)N/N=C/c1ccc2cccc(O)c2n1,318.1248,[M-H]-,45.0,test,O=C(CCc1ccccc1)N/N=C/c1ccc2cccc(O)c2n1 +533019,O=C(CCc1ccccc1)N/N=C/c1ccc2cccc(O)c2n1,318.1248,[M-H]-,60.0,test,O=C(CCc1ccccc1)N/N=C/c1ccc2cccc(O)c2n1 +533020,O=C(CCc1ccccc1)N/N=C/c1ccc2cccc(O)c2n1,318.1248,[M-H]-,20.0,test,O=C(CCc1ccccc1)N/N=C/c1ccc2cccc(O)c2n1 +533021,O=C(CCc1ccccc1)N/N=C/c1ccc2cccc(O)c2n1,354.10148,[M+Cl]-,20.0,test,O=C(CCc1ccccc1)N/N=C/c1ccc2cccc(O)c2n1 +533022,O=C(CCc1ccccc1)N/N=C/c1ccc2cccc(O)c2n1,354.10148,[M+Cl]-,20.0,test,O=C(CCc1ccccc1)N/N=C/c1ccc2cccc(O)c2n1 +533023,O=C(CCc1ccccc1)N/N=C/c1ccc2cccc(O)c2n1,354.10148,[M+Cl]-,60.0,test,O=C(CCc1ccccc1)N/N=C/c1ccc2cccc(O)c2n1 +533024,O=C(Cc1ccccc1)Nc1cc(OCc2ccccc2)ncn1,320.13935,[M+H]+,20.0,test,O=C(Cc1ccccc1)Nc1cc(OCc2ccccc2)ncn1 +533025,O=C(Cc1ccccc1)Nc1cc(OCc2ccccc2)ncn1,320.13935,[M+H]+,20.0,test,O=C(Cc1ccccc1)Nc1cc(OCc2ccccc2)ncn1 +533026,O=C(Cc1ccccc1)Nc1cc(OCc2ccccc2)ncn1,320.13935,[M+H]+,60.0,test,O=C(Cc1ccccc1)Nc1cc(OCc2ccccc2)ncn1 +533027,O=C(Cc1ccccc1)Nc1cc(OCc2ccccc2)ncn1,320.13935,[M+H]+,30.0,test,O=C(Cc1ccccc1)Nc1cc(OCc2ccccc2)ncn1 +533028,O=C(Cc1ccccc1)Nc1cc(OCc2ccccc2)ncn1,320.13935,[M+H]+,20.0,test,O=C(Cc1ccccc1)Nc1cc(OCc2ccccc2)ncn1 +533029,O=C(Cc1ccccc1)Nc1cc(OCc2ccccc2)ncn1,320.13935,[M+H]+,20.0,test,O=C(Cc1ccccc1)Nc1cc(OCc2ccccc2)ncn1 +533030,O=C(Cc1ccccc1)Nc1cc(OCc2ccccc2)ncn1,320.13935,[M+H]+,60.0,test,O=C(Cc1ccccc1)Nc1cc(OCc2ccccc2)ncn1 +533031,O=C(Cc1ccccc1)Nc1cc(OCc2ccccc2)ncn1,320.13935,[M+H]+,30.0,test,O=C(Cc1ccccc1)Nc1cc(OCc2ccccc2)ncn1 +533032,O=C(CCc1ccccc1)N/N=C/c1ccc2cccc(O)c2n1,320.13935,[M+H]+,20.0,test,O=C(CCc1ccccc1)N/N=C/c1ccc2cccc(O)c2n1 +533033,O=C(CCc1ccccc1)N/N=C/c1ccc2cccc(O)c2n1,320.13935,[M+H]+,20.0,test,O=C(CCc1ccccc1)N/N=C/c1ccc2cccc(O)c2n1 +533034,O=C(CCc1ccccc1)N/N=C/c1ccc2cccc(O)c2n1,320.13935,[M+H]+,60.0,test,O=C(CCc1ccccc1)N/N=C/c1ccc2cccc(O)c2n1 +533035,O=C(CCc1ccccc1)N/N=C/c1ccc2cccc(O)c2n1,320.13935,[M+H]+,30.0,test,O=C(CCc1ccccc1)N/N=C/c1ccc2cccc(O)c2n1 +533036,O=C(CCc1ccccc1)N/N=C/c1ccc2cccc(O)c2n1,320.13935,[M+H]+,20.0,test,O=C(CCc1ccccc1)N/N=C/c1ccc2cccc(O)c2n1 +533037,O=C(CCc1ccccc1)N/N=C/c1ccc2cccc(O)c2n1,320.13935,[M+H]+,60.0,test,O=C(CCc1ccccc1)N/N=C/c1ccc2cccc(O)c2n1 +533038,O=C(CCc1ccccc1)N/N=C/c1ccc2cccc(O)c2n1,320.13935,[M+H]+,30.0,test,O=C(CCc1ccccc1)N/N=C/c1ccc2cccc(O)c2n1 +533039,O=C(CCc1ccccc1)N/N=C/c1ccc2cccc(O)c2n1,320.13935,[M+H]+,20.0,test,O=C(CCc1ccccc1)N/N=C/c1ccc2cccc(O)c2n1 +533040,COc1ccc2ccccc2c1/C=N/NC(=O)Nc1ccccc1,320.13935,[M+H]+,30.0,test,COc1ccc2ccccc2c1/C=N/NC(=O)Nc1ccccc1 +533041,COc1ccc2ccccc2c1/C=N/NC(=O)Nc1ccccc1,320.13935,[M+H]+,30.0,test,COc1ccc2ccccc2c1/C=N/NC(=O)Nc1ccccc1 +533042,COc1ccc2ccccc2c1/C=N/NC(=O)Nc1ccccc1,320.13935,[M+H]+,20.0,test,COc1ccc2ccccc2c1/C=N/NC(=O)Nc1ccccc1 +533043,COc1ccc2ccccc2c1/C=N/NC(=O)Nc1ccccc1,320.13935,[M+H]+,60.0,test,COc1ccc2ccccc2c1/C=N/NC(=O)Nc1ccccc1 +533044,COc1ccc2ccccc2c1/C=N/NC(=O)Nc1ccccc1,320.13935,[M+H]+,30.0,test,COc1ccc2ccccc2c1/C=N/NC(=O)Nc1ccccc1 +533045,COc1ccc2ccccc2c1/C=N/NC(=O)Nc1ccccc1,320.13935,[M+H]+,20.0,test,COc1ccc2ccccc2c1/C=N/NC(=O)Nc1ccccc1 +533046,COc1ccc2ccccc2c1/C=N/NC(=O)Nc1ccccc1,320.13935,[M+H]+,30.0,test,COc1ccc2ccccc2c1/C=N/NC(=O)Nc1ccccc1 +533047,COc1ccc2ccccc2c1/C=N/NC(=O)Nc1ccccc1,320.13935,[M+H]+,60.0,test,COc1ccc2ccccc2c1/C=N/NC(=O)Nc1ccccc1 +533048,Cc1ccc2ncc(C(=O)N3CCc4ccccc4C3)c(=O)n2c1,320.13935,[M+H]+,20.0,test,Cc1ccc2ncc(C(=O)N3CCc4ccccc4C3)c(=O)n2c1 +533049,Cc1ccc2ncc(C(=O)N3CCc4ccccc4C3)c(=O)n2c1,320.13935,[M+H]+,20.0,test,Cc1ccc2ncc(C(=O)N3CCc4ccccc4C3)c(=O)n2c1 +533050,Cc1ccc2ncc(C(=O)N3CCc4ccccc4C3)c(=O)n2c1,320.13935,[M+H]+,60.0,test,Cc1ccc2ncc(C(=O)N3CCc4ccccc4C3)c(=O)n2c1 +533051,Cc1ccc2ncc(C(=O)N3CCc4ccccc4C3)c(=O)n2c1,320.13935,[M+H]+,30.0,test,Cc1ccc2ncc(C(=O)N3CCc4ccccc4C3)c(=O)n2c1 +533052,Cc1ccc2ncc(C(=O)N3CCc4ccccc4C3)c(=O)n2c1,320.13935,[M+H]+,20.0,test,Cc1ccc2ncc(C(=O)N3CCc4ccccc4C3)c(=O)n2c1 +533053,Cc1ccc2ncc(C(=O)N3CCc4ccccc4C3)c(=O)n2c1,320.13935,[M+H]+,60.0,test,Cc1ccc2ncc(C(=O)N3CCc4ccccc4C3)c(=O)n2c1 +533054,Cc1ccc2ncc(C(=O)N3CCc4ccccc4C3)c(=O)n2c1,320.13935,[M+H]+,30.0,test,Cc1ccc2ncc(C(=O)N3CCc4ccccc4C3)c(=O)n2c1 +533055,Cc1ccc2ncc(C(=O)N3CCc4ccccc4C3)c(=O)n2c1,320.13935,[M+H]+,20.0,test,Cc1ccc2ncc(C(=O)N3CCc4ccccc4C3)c(=O)n2c1 +533056,CCOC(=O)c1nc(N2CCc3ccccc32)c2ccccc2n1,320.13935,[M+H]+,20.0,test,CCOC(=O)c1nc(N2CCc3ccccc32)c2ccccc2n1 +533057,CCOC(=O)c1nc(N2CCc3ccccc32)c2ccccc2n1,320.13935,[M+H]+,20.0,test,CCOC(=O)c1nc(N2CCc3ccccc32)c2ccccc2n1 +533058,CCOC(=O)c1nc(N2CCc3ccccc32)c2ccccc2n1,320.13935,[M+H]+,45.0,test,CCOC(=O)c1nc(N2CCc3ccccc32)c2ccccc2n1 +533059,CCOC(=O)c1nc(N2CCc3ccccc32)c2ccccc2n1,320.13935,[M+H]+,60.0,test,CCOC(=O)c1nc(N2CCc3ccccc32)c2ccccc2n1 +533060,CCOC(=O)c1nc(N2CCc3ccccc32)c2ccccc2n1,320.13935,[M+H]+,20.0,test,CCOC(=O)c1nc(N2CCc3ccccc32)c2ccccc2n1 +533061,CCOC(=O)c1nc(N2CCc3ccccc32)c2ccccc2n1,320.13935,[M+H]+,45.0,test,CCOC(=O)c1nc(N2CCc3ccccc32)c2ccccc2n1 +533062,CCOC(=O)c1nc(N2CCc3ccccc32)c2ccccc2n1,320.13935,[M+H]+,60.0,test,CCOC(=O)c1nc(N2CCc3ccccc32)c2ccccc2n1 +533063,CCOC(=O)c1nc(N2CCc3ccccc32)c2ccccc2n1,320.13935,[M+H]+,20.0,test,CCOC(=O)c1nc(N2CCc3ccccc32)c2ccccc2n1 +533064,c1ccc2oc(C3CCCN(c4nc5ccccc5o4)C3)nc2c1,320.13935,[M+H]+,20.0,test,c1ccc2oc(C3CCCN(c4nc5ccccc5o4)C3)nc2c1 +533065,c1ccc2oc(C3CCCN(c4nc5ccccc5o4)C3)nc2c1,320.13935,[M+H]+,20.0,test,c1ccc2oc(C3CCCN(c4nc5ccccc5o4)C3)nc2c1 +533066,c1ccc2oc(C3CCCN(c4nc5ccccc5o4)C3)nc2c1,320.13935,[M+H]+,45.0,test,c1ccc2oc(C3CCCN(c4nc5ccccc5o4)C3)nc2c1 +533067,c1ccc2oc(C3CCCN(c4nc5ccccc5o4)C3)nc2c1,320.13935,[M+H]+,60.0,test,c1ccc2oc(C3CCCN(c4nc5ccccc5o4)C3)nc2c1 +533068,c1ccc2oc(C3CCCN(c4nc5ccccc5o4)C3)nc2c1,320.13935,[M+H]+,20.0,test,c1ccc2oc(C3CCCN(c4nc5ccccc5o4)C3)nc2c1 +533069,c1ccc2oc(C3CCCN(c4nc5ccccc5o4)C3)nc2c1,320.13935,[M+H]+,45.0,test,c1ccc2oc(C3CCCN(c4nc5ccccc5o4)C3)nc2c1 +533070,c1ccc2oc(C3CCCN(c4nc5ccccc5o4)C3)nc2c1,320.13935,[M+H]+,60.0,test,c1ccc2oc(C3CCCN(c4nc5ccccc5o4)C3)nc2c1 +533071,c1ccc2oc(C3CCCN(c4nc5ccccc5o4)C3)nc2c1,320.13935,[M+H]+,20.0,test,c1ccc2oc(C3CCCN(c4nc5ccccc5o4)C3)nc2c1 +533072,O=C(Cn1cnc2ccccc2c1=O)N[C@@H](Cc1ccccc1)C(=O)O,350.11463,[M-H]-,20.0,test,O=C(Cn1cnc2ccccc2c1=O)N[C@@H](Cc1ccccc1)C(=O)O +533073,O=C(Cn1cnc2ccccc2c1=O)N[C@@H](Cc1ccccc1)C(=O)O,350.11463,[M-H]-,20.0,test,O=C(Cn1cnc2ccccc2c1=O)N[C@@H](Cc1ccccc1)C(=O)O +533074,O=C(Cn1cnc2ccccc2c1=O)N[C@@H](Cc1ccccc1)C(=O)O,350.11463,[M-H]-,60.0,test,O=C(Cn1cnc2ccccc2c1=O)N[C@@H](Cc1ccccc1)C(=O)O +533075,O=C(Cn1cnc2ccccc2c1=O)N[C@@H](Cc1ccccc1)C(=O)O,350.11463,[M-H]-,30.0,test,O=C(Cn1cnc2ccccc2c1=O)N[C@@H](Cc1ccccc1)C(=O)O +533076,O=C(Cn1cnc2ccccc2c1=O)N[C@@H](Cc1ccccc1)C(=O)O,350.11463,[M-H]-,20.0,test,O=C(Cn1cnc2ccccc2c1=O)N[C@@H](Cc1ccccc1)C(=O)O +533077,O=C(Cn1ncc2ccccc2c1=O)N[C@@H](Cc1ccccc1)C(=O)O,350.11463,[M-H]-,20.0,test,O=C(Cn1ncc2ccccc2c1=O)N[C@@H](Cc1ccccc1)C(=O)O +533078,O=C(Cn1ncc2ccccc2c1=O)N[C@@H](Cc1ccccc1)C(=O)O,350.11463,[M-H]-,20.0,test,O=C(Cn1ncc2ccccc2c1=O)N[C@@H](Cc1ccccc1)C(=O)O +533079,O=C(Cn1ncc2ccccc2c1=O)N[C@@H](Cc1ccccc1)C(=O)O,350.11463,[M-H]-,60.0,test,O=C(Cn1ncc2ccccc2c1=O)N[C@@H](Cc1ccccc1)C(=O)O +533080,O=C(Cn1ncc2ccccc2c1=O)N[C@@H](Cc1ccccc1)C(=O)O,350.11463,[M-H]-,30.0,test,O=C(Cn1ncc2ccccc2c1=O)N[C@@H](Cc1ccccc1)C(=O)O +533081,O=C(Cn1ncc2ccccc2c1=O)N[C@@H](Cc1ccccc1)C(=O)O,350.11463,[M-H]-,20.0,test,O=C(Cn1ncc2ccccc2c1=O)N[C@@H](Cc1ccccc1)C(=O)O +533082,O=C(Cn1ncc2ccccc2c1=O)N[C@@H](Cc1ccccc1)C(=O)O,350.11463,[M-H]-,60.0,test,O=C(Cn1ncc2ccccc2c1=O)N[C@@H](Cc1ccccc1)C(=O)O +533083,O=C(Cn1ncc2ccccc2c1=O)N[C@@H](Cc1ccccc1)C(=O)O,350.11463,[M-H]-,30.0,test,O=C(Cn1ncc2ccccc2c1=O)N[C@@H](Cc1ccccc1)C(=O)O +533084,O=C(Cn1ncc2ccccc2c1=O)N[C@@H](Cc1ccccc1)C(=O)O,350.11463,[M-H]-,20.0,test,O=C(Cn1ncc2ccccc2c1=O)N[C@@H](Cc1ccccc1)C(=O)O +533085,O=C(Cn1ncc2ccccc2c1=O)N[C@@H](Cc1ccccc1)C(=O)O,352.12918,[M+H]+,20.0,test,O=C(Cn1ncc2ccccc2c1=O)N[C@@H](Cc1ccccc1)C(=O)O +533086,O=C(Cn1ncc2ccccc2c1=O)N[C@@H](Cc1ccccc1)C(=O)O,352.12918,[M+H]+,20.0,test,O=C(Cn1ncc2ccccc2c1=O)N[C@@H](Cc1ccccc1)C(=O)O +533087,O=C(Cn1ncc2ccccc2c1=O)N[C@@H](Cc1ccccc1)C(=O)O,352.12918,[M+H]+,60.0,test,O=C(Cn1ncc2ccccc2c1=O)N[C@@H](Cc1ccccc1)C(=O)O +533088,O=C(Cn1ncc2ccccc2c1=O)N[C@@H](Cc1ccccc1)C(=O)O,352.12918,[M+H]+,15.0,test,O=C(Cn1ncc2ccccc2c1=O)N[C@@H](Cc1ccccc1)C(=O)O +533089,O=C(Cn1ncc2ccccc2c1=O)N[C@@H](Cc1ccccc1)C(=O)O,352.12918,[M+H]+,20.0,test,O=C(Cn1ncc2ccccc2c1=O)N[C@@H](Cc1ccccc1)C(=O)O +533090,O=C(Cn1cnc2ccccc2c1=O)N[C@@H](Cc1ccccc1)C(=O)O,352.12918,[M+H]+,20.0,test,O=C(Cn1cnc2ccccc2c1=O)N[C@@H](Cc1ccccc1)C(=O)O +533091,O=C(Cn1cnc2ccccc2c1=O)N[C@@H](Cc1ccccc1)C(=O)O,352.12918,[M+H]+,20.0,test,O=C(Cn1cnc2ccccc2c1=O)N[C@@H](Cc1ccccc1)C(=O)O +533092,O=C(Cn1cnc2ccccc2c1=O)N[C@@H](Cc1ccccc1)C(=O)O,352.12918,[M+H]+,30.0,test,O=C(Cn1cnc2ccccc2c1=O)N[C@@H](Cc1ccccc1)C(=O)O +533093,O=C(Cn1cnc2ccccc2c1=O)N[C@@H](Cc1ccccc1)C(=O)O,352.12918,[M+H]+,60.0,test,O=C(Cn1cnc2ccccc2c1=O)N[C@@H](Cc1ccccc1)C(=O)O +533094,O=C(Cn1cnc2ccccc2c1=O)N[C@@H](Cc1ccccc1)C(=O)O,352.12918,[M+H]+,20.0,test,O=C(Cn1cnc2ccccc2c1=O)N[C@@H](Cc1ccccc1)C(=O)O +533095,O=C(Cn1cnc2ccccc2c1=O)N[C@@H](Cc1ccccc1)C(=O)O,352.12918,[M+H]+,45.0,test,O=C(Cn1cnc2ccccc2c1=O)N[C@@H](Cc1ccccc1)C(=O)O +533096,O=C(Cn1cnc2ccccc2c1=O)N[C@@H](Cc1ccccc1)C(=O)O,352.12918,[M+H]+,60.0,test,O=C(Cn1cnc2ccccc2c1=O)N[C@@H](Cc1ccccc1)C(=O)O +533097,O=C(Cn1cnc2ccccc2c1=O)N[C@@H](Cc1ccccc1)C(=O)O,352.12918,[M+H]+,20.0,test,O=C(Cn1cnc2ccccc2c1=O)N[C@@H](Cc1ccccc1)C(=O)O +533098,CCOC(=O)c1nc(NCc2ccc3c(c2)OCO3)c2ccccc2n1,350.11463,[M-H]-,20.0,test,CCOC(=O)c1nc(NCc2ccc3c(c2)OCO3)c2ccccc2n1 +533099,CCOC(=O)c1nc(NCc2ccc3c(c2)OCO3)c2ccccc2n1,350.11463,[M-H]-,20.0,test,CCOC(=O)c1nc(NCc2ccc3c(c2)OCO3)c2ccccc2n1 +533100,CCOC(=O)c1nc(NCc2ccc3c(c2)OCO3)c2ccccc2n1,350.11463,[M-H]-,45.0,test,CCOC(=O)c1nc(NCc2ccc3c(c2)OCO3)c2ccccc2n1 +533101,CCOC(=O)c1nc(NCc2ccc3c(c2)OCO3)c2ccccc2n1,350.11463,[M-H]-,60.0,test,CCOC(=O)c1nc(NCc2ccc3c(c2)OCO3)c2ccccc2n1 +533102,CCOC(=O)c1nc(NCc2ccc3c(c2)OCO3)c2ccccc2n1,350.11463,[M-H]-,20.0,test,CCOC(=O)c1nc(NCc2ccc3c(c2)OCO3)c2ccccc2n1 +533103,CCOC(=O)c1nc(NCc2ccc3c(c2)OCO3)c2ccccc2n1,350.11463,[M-H]-,45.0,test,CCOC(=O)c1nc(NCc2ccc3c(c2)OCO3)c2ccccc2n1 +533104,CCOC(=O)c1nc(NCc2ccc3c(c2)OCO3)c2ccccc2n1,350.11463,[M-H]-,20.0,test,CCOC(=O)c1nc(NCc2ccc3c(c2)OCO3)c2ccccc2n1 +533105,CCOC(=O)c1nc(NCc2ccc3c(c2)OCO3)c2ccccc2n1,350.11463,[M-H]-,60.0,test,CCOC(=O)c1nc(NCc2ccc3c(c2)OCO3)c2ccccc2n1 +533106,CCOC(=O)c1nc(NCc2ccc3c(c2)OCO3)c2ccccc2n1,352.12918,[M+H]+,20.0,test,CCOC(=O)c1nc(NCc2ccc3c(c2)OCO3)c2ccccc2n1 +533107,CCOC(=O)c1nc(NCc2ccc3c(c2)OCO3)c2ccccc2n1,352.12918,[M+H]+,20.0,test,CCOC(=O)c1nc(NCc2ccc3c(c2)OCO3)c2ccccc2n1 +533108,CCOC(=O)c1nc(NCc2ccc3c(c2)OCO3)c2ccccc2n1,352.12918,[M+H]+,15.0,test,CCOC(=O)c1nc(NCc2ccc3c(c2)OCO3)c2ccccc2n1 +533109,CCOC(=O)c1nc(NCc2ccc3c(c2)OCO3)c2ccccc2n1,352.12918,[M+H]+,60.0,test,CCOC(=O)c1nc(NCc2ccc3c(c2)OCO3)c2ccccc2n1 +533110,CCOC(=O)c1nc(NCc2ccc3c(c2)OCO3)c2ccccc2n1,352.12918,[M+H]+,30.0,test,CCOC(=O)c1nc(NCc2ccc3c(c2)OCO3)c2ccccc2n1 +533111,CCOC(=O)c1nc(NCc2ccc3c(c2)OCO3)c2ccccc2n1,352.12918,[M+H]+,20.0,test,CCOC(=O)c1nc(NCc2ccc3c(c2)OCO3)c2ccccc2n1 +533112,CCOC(=O)c1nc(NCc2ccc3c(c2)OCO3)c2ccccc2n1,352.12918,[M+H]+,60.0,test,CCOC(=O)c1nc(NCc2ccc3c(c2)OCO3)c2ccccc2n1 +533113,CCOC(=O)c1nc(NCc2ccc3c(c2)OCO3)c2ccccc2n1,352.12918,[M+H]+,20.0,test,CCOC(=O)c1nc(NCc2ccc3c(c2)OCO3)c2ccccc2n1 +533114,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC(=O)c3ccco3)CS[C@H]12)c1csc(N)n1,522.02173,[M-H]-,15.0,test,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC(=O)c3ccco3)CS[C@H]12)c1csc(N)n1 +533115,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC(=O)c3ccco3)CS[C@H]12)c1csc(N)n1,522.02173,[M-H]-,15.0,test,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC(=O)c3ccco3)CS[C@H]12)c1csc(N)n1 +533116,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC(=O)c3ccco3)CS[C@H]12)c1csc(N)n1,522.02173,[M-H]-,60.0,test,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC(=O)c3ccco3)CS[C@H]12)c1csc(N)n1 +533117,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC(=O)c3ccco3)CS[C@H]12)c1csc(N)n1,522.02173,[M-H]-,20.0,test,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC(=O)c3ccco3)CS[C@H]12)c1csc(N)n1 +533118,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC(=O)c3ccco3)CS[C@H]12)c1csc(N)n1,522.02173,[M-H]-,15.0,test,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC(=O)c3ccco3)CS[C@H]12)c1csc(N)n1 +533119,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC(=O)c3ccco3)CS[C@H]12)c1csc(N)n1,524.03629,[M+H]+,20.0,test,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC(=O)c3ccco3)CS[C@H]12)c1csc(N)n1 +533120,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC(=O)c3ccco3)CS[C@H]12)c1csc(N)n1,524.03629,[M+H]+,20.0,test,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC(=O)c3ccco3)CS[C@H]12)c1csc(N)n1 +533121,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC(=O)c3ccco3)CS[C@H]12)c1csc(N)n1,524.03629,[M+H]+,60.0,test,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC(=O)c3ccco3)CS[C@H]12)c1csc(N)n1 +533122,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC(=O)c3ccco3)CS[C@H]12)c1csc(N)n1,524.03629,[M+H]+,30.0,test,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC(=O)c3ccco3)CS[C@H]12)c1csc(N)n1 +533123,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC(=O)c3ccco3)CS[C@H]12)c1csc(N)n1,524.03629,[M+H]+,20.0,test,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC(=O)c3ccco3)CS[C@H]12)c1csc(N)n1 +533124,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC(=O)c3ccco3)CS[C@H]12)c1csc(N)n1,522.02173,[M-H]-,20.0,test,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC(=O)c3ccco3)CS[C@H]12)c1csc(N)n1 +533125,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC(=O)c3ccco3)CS[C@H]12)c1csc(N)n1,522.02173,[M-H]-,20.0,test,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC(=O)c3ccco3)CS[C@H]12)c1csc(N)n1 +533126,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC(=O)c3ccco3)CS[C@H]12)c1csc(N)n1,522.02173,[M-H]-,60.0,test,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC(=O)c3ccco3)CS[C@H]12)c1csc(N)n1 +533127,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC(=O)c3ccco3)CS[C@H]12)c1csc(N)n1,522.02173,[M-H]-,15.0,test,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC(=O)c3ccco3)CS[C@H]12)c1csc(N)n1 +533128,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC(=O)c3ccco3)CS[C@H]12)c1csc(N)n1,522.02173,[M-H]-,20.0,test,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC(=O)c3ccco3)CS[C@H]12)c1csc(N)n1 +533129,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC(=O)c3ccco3)CS[C@H]12)c1csc(N)n1,524.03629,[M+H]+,20.0,test,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC(=O)c3ccco3)CS[C@H]12)c1csc(N)n1 +533130,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC(=O)c3ccco3)CS[C@H]12)c1csc(N)n1,524.03629,[M+H]+,20.0,test,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC(=O)c3ccco3)CS[C@H]12)c1csc(N)n1 +533131,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC(=O)c3ccco3)CS[C@H]12)c1csc(N)n1,524.03629,[M+H]+,60.0,test,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC(=O)c3ccco3)CS[C@H]12)c1csc(N)n1 +533132,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC(=O)c3ccco3)CS[C@H]12)c1csc(N)n1,524.03629,[M+H]+,30.0,test,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC(=O)c3ccco3)CS[C@H]12)c1csc(N)n1 +533133,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC(=O)c3ccco3)CS[C@H]12)c1csc(N)n1,524.03629,[M+H]+,20.0,test,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC(=O)c3ccco3)CS[C@H]12)c1csc(N)n1 +533134,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC(=O)c3ccco3)CS[C@H]12)c1csc(N)n1,524.03629,[M+H]+,60.0,test,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC(=O)c3ccco3)CS[C@H]12)c1csc(N)n1 +533135,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC(=O)c3ccco3)CS[C@H]12)c1csc(N)n1,524.03629,[M+H]+,30.0,test,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC(=O)c3ccco3)CS[C@H]12)c1csc(N)n1 +533136,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC(=O)c3ccco3)CS[C@H]12)c1csc(N)n1,524.03629,[M+H]+,20.0,test,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC(=O)c3ccco3)CS[C@H]12)c1csc(N)n1 +533137,c1ccc(C2=Nn3c(CN4CCc5ccccc54)nnc3SC2)cc1,348.12774,[M+H]+,30.0,test,c1ccc(C2=Nn3c(CN4CCc5ccccc54)nnc3SC2)cc1 +533138,c1ccc(C2=Nn3c(CN4CCc5ccccc54)nnc3SC2)cc1,348.12774,[M+H]+,30.0,test,c1ccc(C2=Nn3c(CN4CCc5ccccc54)nnc3SC2)cc1 +533139,c1ccc(C2=Nn3c(CN4CCc5ccccc54)nnc3SC2)cc1,348.12774,[M+H]+,20.0,test,c1ccc(C2=Nn3c(CN4CCc5ccccc54)nnc3SC2)cc1 +533140,c1ccc(C2=Nn3c(CN4CCc5ccccc54)nnc3SC2)cc1,348.12774,[M+H]+,30.0,test,c1ccc(C2=Nn3c(CN4CCc5ccccc54)nnc3SC2)cc1 +533141,c1ccc(C2=Nn3c(CN4CCc5ccccc54)nnc3SC2)cc1,348.12774,[M+H]+,30.0,test,c1ccc(C2=Nn3c(CN4CCc5ccccc54)nnc3SC2)cc1 +533142,c1ccc(-c2nnc3sc(Cc4cc5c(cc4)CCCC5)nn23)nc1,348.12774,[M+H]+,20.0,test,c1ccc(-c2nnc3sc(Cc4ccc5c(c4)CCCC5)nn23)nc1 +533143,c1ccc(-c2nnc3sc(Cc4cc5c(cc4)CCCC5)nn23)nc1,348.12774,[M+H]+,20.0,test,c1ccc(-c2nnc3sc(Cc4ccc5c(c4)CCCC5)nn23)nc1 +533144,c1ccc(-c2nnc3sc(Cc4cc5c(cc4)CCCC5)nn23)nc1,348.12774,[M+H]+,60.0,test,c1ccc(-c2nnc3sc(Cc4ccc5c(c4)CCCC5)nn23)nc1 +533145,c1ccc(-c2nnc3sc(Cc4cc5c(cc4)CCCC5)nn23)nc1,348.12774,[M+H]+,20.0,test,c1ccc(-c2nnc3sc(Cc4ccc5c(c4)CCCC5)nn23)nc1 +533146,c1ccc(-c2nnc3sc(Cc4cc5c(cc4)CCCC5)nn23)nc1,348.12774,[M+H]+,45.0,test,c1ccc(-c2nnc3sc(Cc4ccc5c(c4)CCCC5)nn23)nc1 +533147,c1ccc2nc(N3CCN(c4nsc5ccccc45)CC3)cnc2c1,348.12774,[M+H]+,20.0,test,c1ccc2nc(N3CCN(c4nsc5ccccc45)CC3)cnc2c1 +533148,c1ccc2nc(N3CCN(c4nsc5ccccc45)CC3)cnc2c1,348.12774,[M+H]+,20.0,test,c1ccc2nc(N3CCN(c4nsc5ccccc45)CC3)cnc2c1 +533149,c1ccc2nc(N3CCN(c4nsc5ccccc45)CC3)cnc2c1,348.12774,[M+H]+,45.0,test,c1ccc2nc(N3CCN(c4nsc5ccccc45)CC3)cnc2c1 +533150,c1ccc2nc(N3CCN(c4nsc5ccccc45)CC3)cnc2c1,348.12774,[M+H]+,60.0,test,c1ccc2nc(N3CCN(c4nsc5ccccc45)CC3)cnc2c1 +533151,c1ccc2nc(N3CCN(c4nsc5ccccc45)CC3)cnc2c1,348.12774,[M+H]+,20.0,test,c1ccc2nc(N3CCN(c4nsc5ccccc45)CC3)cnc2c1 +533152,c1ccc2nc(N3CCN(c4nsc5ccccc45)CC3)cnc2c1,348.12774,[M+H]+,20.0,test,c1ccc2nc(N3CCN(c4nsc5ccccc45)CC3)cnc2c1 +533153,c1ccc2nc(N3CCN(c4nsc5ccccc45)CC3)cnc2c1,348.12774,[M+H]+,45.0,test,c1ccc2nc(N3CCN(c4nsc5ccccc45)CC3)cnc2c1 +533154,c1ccc2nc(N3CCN(c4nsc5ccccc45)CC3)cnc2c1,348.12774,[M+H]+,60.0,test,c1ccc2nc(N3CCN(c4nsc5ccccc45)CC3)cnc2c1 +533155,Cc1ccc(C)c(CSc2ccc3nnc(-c4cccnc4)n3n2)c1,348.12774,[M+H]+,20.0,test,Cc1ccc(C)c(CSc2ccc3nnc(-c4cccnc4)n3n2)c1 +533156,Cc1ccc(C)c(CSc2ccc3nnc(-c4cccnc4)n3n2)c1,348.12774,[M+H]+,20.0,test,Cc1ccc(C)c(CSc2ccc3nnc(-c4cccnc4)n3n2)c1 +533157,Cc1ccc(C)c(CSc2ccc3nnc(-c4cccnc4)n3n2)c1,348.12774,[M+H]+,45.0,test,Cc1ccc(C)c(CSc2ccc3nnc(-c4cccnc4)n3n2)c1 +533158,Cc1ccc(C)c(CSc2ccc3nnc(-c4cccnc4)n3n2)c1,348.12774,[M+H]+,60.0,test,Cc1ccc(C)c(CSc2ccc3nnc(-c4cccnc4)n3n2)c1 +533159,Cc1ccc(C)c(CSc2ccc3nnc(-c4cccnc4)n3n2)c1,348.12774,[M+H]+,20.0,test,Cc1ccc(C)c(CSc2ccc3nnc(-c4cccnc4)n3n2)c1 +533160,c1cnc2nc(C3CCN(c4nc5cnccc5s4)CC3)ccc2c1,348.12774,[M+H]+,20.0,test,c1cnc2nc(C3CCN(c4nc5cnccc5s4)CC3)ccc2c1 +533161,c1cnc2nc(C3CCN(c4nc5cnccc5s4)CC3)ccc2c1,348.12774,[M+H]+,20.0,test,c1cnc2nc(C3CCN(c4nc5cnccc5s4)CC3)ccc2c1 +533162,c1cnc2nc(C3CCN(c4nc5cnccc5s4)CC3)ccc2c1,348.12774,[M+H]+,60.0,test,c1cnc2nc(C3CCN(c4nc5cnccc5s4)CC3)ccc2c1 +533163,c1cnc2nc(C3CCN(c4nc5cnccc5s4)CC3)ccc2c1,348.12774,[M+H]+,30.0,test,c1cnc2nc(C3CCN(c4nc5cnccc5s4)CC3)ccc2c1 +533164,c1cnc2nc(C3CCN(c4nc5cnccc5s4)CC3)ccc2c1,348.12774,[M+H]+,20.0,test,c1cnc2nc(C3CCN(c4nc5cnccc5s4)CC3)ccc2c1 +533165,c1cnc2nc(C3CCN(c4nc5cnccc5s4)CC3)ccc2c1,348.12774,[M+H]+,45.0,test,c1cnc2nc(C3CCN(c4nc5cnccc5s4)CC3)ccc2c1 +533166,c1cnc2nc(C3CCN(c4nc5cnccc5s4)CC3)ccc2c1,348.12774,[M+H]+,60.0,test,c1cnc2nc(C3CCN(c4nc5cnccc5s4)CC3)ccc2c1 +533167,c1cnc2nc(C3CCN(c4nc5cnccc5s4)CC3)ccc2c1,348.12774,[M+H]+,20.0,test,c1cnc2nc(C3CCN(c4nc5cnccc5s4)CC3)ccc2c1 +533168,c1ccc(-c2nnc3sc(Cc4ccc5c(c4)CCCC5)nn23)nc1,348.12774,[M+H]+,20.0,test,c1ccc(-c2nnc3sc(Cc4ccc5c(c4)CCCC5)nn23)nc1 +533169,c1ccc(-c2nnc3sc(Cc4ccc5c(c4)CCCC5)nn23)nc1,348.12774,[M+H]+,20.0,test,c1ccc(-c2nnc3sc(Cc4ccc5c(c4)CCCC5)nn23)nc1 +533170,c1ccc(-c2nnc3sc(Cc4ccc5c(c4)CCCC5)nn23)nc1,348.12774,[M+H]+,45.0,test,c1ccc(-c2nnc3sc(Cc4ccc5c(c4)CCCC5)nn23)nc1 +533171,c1ccc(-c2nnc3sc(Cc4ccc5c(c4)CCCC5)nn23)nc1,348.12774,[M+H]+,60.0,test,c1ccc(-c2nnc3sc(Cc4ccc5c(c4)CCCC5)nn23)nc1 +533172,c1ccc(-c2nnc3sc(Cc4ccc5c(c4)CCCC5)nn23)nc1,348.12774,[M+H]+,20.0,test,c1ccc(-c2nnc3sc(Cc4ccc5c(c4)CCCC5)nn23)nc1 +533173,c1ccc(-c2nnc3sc(Cc4ccc5c(c4)CCCC5)nn23)nc1,348.12774,[M+H]+,45.0,test,c1ccc(-c2nnc3sc(Cc4ccc5c(c4)CCCC5)nn23)nc1 +533174,c1ccc(-c2nnc3sc(Cc4ccc5c(c4)CCCC5)nn23)nc1,348.12774,[M+H]+,60.0,test,c1ccc(-c2nnc3sc(Cc4ccc5c(c4)CCCC5)nn23)nc1 +533175,c1ccc(-c2nnc3sc(Cc4ccc5c(c4)CCCC5)nn23)nc1,348.12774,[M+H]+,20.0,test,c1ccc(-c2nnc3sc(Cc4ccc5c(c4)CCCC5)nn23)nc1 +533176,Cc1nc2nc(-c3ccccc3)nn2c(Sc2ccccc2N)c1C,348.12774,[M+H]+,20.0,test,Cc1nc2nc(-c3ccccc3)nn2c(Sc2ccccc2N)c1C +533177,Cc1nc2nc(-c3ccccc3)nn2c(Sc2ccccc2N)c1C,348.12774,[M+H]+,20.0,test,Cc1nc2nc(-c3ccccc3)nn2c(Sc2ccccc2N)c1C +533178,Cc1nc2nc(-c3ccccc3)nn2c(Sc2ccccc2N)c1C,348.12774,[M+H]+,60.0,test,Cc1nc2nc(-c3ccccc3)nn2c(Sc2ccccc2N)c1C +533179,Cc1nc2nc(-c3ccccc3)nn2c(Sc2ccccc2N)c1C,348.12774,[M+H]+,30.0,test,Cc1nc2nc(-c3ccccc3)nn2c(Sc2ccccc2N)c1C +533180,Cc1nc2nc(-c3ccccc3)nn2c(Sc2ccccc2N)c1C,348.12774,[M+H]+,20.0,test,Cc1nc2nc(-c3ccccc3)nn2c(Sc2ccccc2N)c1C +533181,c1ccc(C2=Nn3c(CN4CCc5ccccc54)nnc3SC2)cc1,348.12774,[M+H]+,20.0,test,c1ccc(C2=Nn3c(CN4CCc5ccccc54)nnc3SC2)cc1 +533182,c1ccc(C2=Nn3c(CN4CCc5ccccc54)nnc3SC2)cc1,348.12774,[M+H]+,20.0,test,c1ccc(C2=Nn3c(CN4CCc5ccccc54)nnc3SC2)cc1 +533183,c1ccc(C2=Nn3c(CN4CCc5ccccc54)nnc3SC2)cc1,348.12774,[M+H]+,60.0,test,c1ccc(C2=Nn3c(CN4CCc5ccccc54)nnc3SC2)cc1 +533184,c1ccc(C2=Nn3c(CN4CCc5ccccc54)nnc3SC2)cc1,348.12774,[M+H]+,30.0,test,c1ccc(C2=Nn3c(CN4CCc5ccccc54)nnc3SC2)cc1 +533185,c1ccc(C2=Nn3c(CN4CCc5ccccc54)nnc3SC2)cc1,348.12774,[M+H]+,20.0,test,c1ccc(C2=Nn3c(CN4CCc5ccccc54)nnc3SC2)cc1 +533186,CN(C)C(=O)c1ccc(S(=O)(=O)c2cc(Cl)c(NC(=O)[C@@](C)(O)C(F)(F)F)cc2)cc1,477.05043,[M-H]-,20.0,test,CN(C)C(=O)c1ccc(S(=O)(=O)c2ccc(NC(=O)[C@@](C)(O)C(F)(F)F)c(Cl)c2)cc1 +533187,CN(C)C(=O)c1ccc(S(=O)(=O)c2cc(Cl)c(NC(=O)[C@@](C)(O)C(F)(F)F)cc2)cc1,477.05043,[M-H]-,20.0,test,CN(C)C(=O)c1ccc(S(=O)(=O)c2ccc(NC(=O)[C@@](C)(O)C(F)(F)F)c(Cl)c2)cc1 +533188,CN(C)C(=O)c1ccc(S(=O)(=O)c2cc(Cl)c(NC(=O)[C@@](C)(O)C(F)(F)F)cc2)cc1,477.05043,[M-H]-,60.0,test,CN(C)C(=O)c1ccc(S(=O)(=O)c2ccc(NC(=O)[C@@](C)(O)C(F)(F)F)c(Cl)c2)cc1 +533189,CN(C)C(=O)c1ccc(S(=O)(=O)c2cc(Cl)c(NC(=O)[C@@](C)(O)C(F)(F)F)cc2)cc1,477.05043,[M-H]-,30.0,test,CN(C)C(=O)c1ccc(S(=O)(=O)c2ccc(NC(=O)[C@@](C)(O)C(F)(F)F)c(Cl)c2)cc1 +533190,CN(C)C(=O)c1ccc(S(=O)(=O)c2cc(Cl)c(NC(=O)[C@@](C)(O)C(F)(F)F)cc2)cc1,477.05043,[M-H]-,20.0,test,CN(C)C(=O)c1ccc(S(=O)(=O)c2ccc(NC(=O)[C@@](C)(O)C(F)(F)F)c(Cl)c2)cc1 +533191,CN(C)C(=O)c1ccc(S(=O)(=O)c2cc(Cl)c(NC(=O)[C@@](C)(O)C(F)(F)F)cc2)cc1,477.05043,[M-H]-,60.0,test,CN(C)C(=O)c1ccc(S(=O)(=O)c2ccc(NC(=O)[C@@](C)(O)C(F)(F)F)c(Cl)c2)cc1 +533192,CN(C)C(=O)c1ccc(S(=O)(=O)c2cc(Cl)c(NC(=O)[C@@](C)(O)C(F)(F)F)cc2)cc1,477.05043,[M-H]-,30.0,test,CN(C)C(=O)c1ccc(S(=O)(=O)c2ccc(NC(=O)[C@@](C)(O)C(F)(F)F)c(Cl)c2)cc1 +533193,CN(C)C(=O)c1ccc(S(=O)(=O)c2cc(Cl)c(NC(=O)[C@@](C)(O)C(F)(F)F)cc2)cc1,477.05043,[M-H]-,20.0,test,CN(C)C(=O)c1ccc(S(=O)(=O)c2ccc(NC(=O)[C@@](C)(O)C(F)(F)F)c(Cl)c2)cc1 +533194,CN(C)C(=O)c1ccc(S(=O)(=O)c2cc(Cl)c(NC(=O)[C@@](C)(O)C(F)(F)F)cc2)cc1,479.06498,[M+H]+,20.0,test,CN(C)C(=O)c1ccc(S(=O)(=O)c2ccc(NC(=O)[C@@](C)(O)C(F)(F)F)c(Cl)c2)cc1 +533195,CN(C)C(=O)c1ccc(S(=O)(=O)c2cc(Cl)c(NC(=O)[C@@](C)(O)C(F)(F)F)cc2)cc1,479.06498,[M+H]+,20.0,test,CN(C)C(=O)c1ccc(S(=O)(=O)c2ccc(NC(=O)[C@@](C)(O)C(F)(F)F)c(Cl)c2)cc1 +533196,CN(C)C(=O)c1ccc(S(=O)(=O)c2cc(Cl)c(NC(=O)[C@@](C)(O)C(F)(F)F)cc2)cc1,479.06498,[M+H]+,60.0,test,CN(C)C(=O)c1ccc(S(=O)(=O)c2ccc(NC(=O)[C@@](C)(O)C(F)(F)F)c(Cl)c2)cc1 +533197,CN(C)C(=O)c1ccc(S(=O)(=O)c2cc(Cl)c(NC(=O)[C@@](C)(O)C(F)(F)F)cc2)cc1,479.06498,[M+H]+,45.0,test,CN(C)C(=O)c1ccc(S(=O)(=O)c2ccc(NC(=O)[C@@](C)(O)C(F)(F)F)c(Cl)c2)cc1 +533198,CN(C)C(=O)c1ccc(S(=O)(=O)c2cc(Cl)c(NC(=O)[C@@](C)(O)C(F)(F)F)cc2)cc1,477.05043,[M-H]-,20.0,test,CN(C)C(=O)c1ccc(S(=O)(=O)c2ccc(NC(=O)[C@@](C)(O)C(F)(F)F)c(Cl)c2)cc1 +533199,CN(C)C(=O)c1ccc(S(=O)(=O)c2cc(Cl)c(NC(=O)[C@@](C)(O)C(F)(F)F)cc2)cc1,477.05043,[M-H]-,20.0,test,CN(C)C(=O)c1ccc(S(=O)(=O)c2ccc(NC(=O)[C@@](C)(O)C(F)(F)F)c(Cl)c2)cc1 +533200,CN(C)C(=O)c1ccc(S(=O)(=O)c2cc(Cl)c(NC(=O)[C@@](C)(O)C(F)(F)F)cc2)cc1,477.05043,[M-H]-,60.0,test,CN(C)C(=O)c1ccc(S(=O)(=O)c2ccc(NC(=O)[C@@](C)(O)C(F)(F)F)c(Cl)c2)cc1 +533201,CN(C)C(=O)c1ccc(S(=O)(=O)c2cc(Cl)c(NC(=O)[C@@](C)(O)C(F)(F)F)cc2)cc1,477.05043,[M-H]-,30.0,test,CN(C)C(=O)c1ccc(S(=O)(=O)c2ccc(NC(=O)[C@@](C)(O)C(F)(F)F)c(Cl)c2)cc1 +533202,CN(C)C(=O)c1ccc(S(=O)(=O)c2cc(Cl)c(NC(=O)[C@@](C)(O)C(F)(F)F)cc2)cc1,477.05043,[M-H]-,20.0,test,CN(C)C(=O)c1ccc(S(=O)(=O)c2ccc(NC(=O)[C@@](C)(O)C(F)(F)F)c(Cl)c2)cc1 +533203,CN(C)C(=O)c1ccc(S(=O)(=O)c2cc(Cl)c(NC(=O)[C@@](C)(O)C(F)(F)F)cc2)cc1,477.05043,[M-H]-,60.0,test,CN(C)C(=O)c1ccc(S(=O)(=O)c2ccc(NC(=O)[C@@](C)(O)C(F)(F)F)c(Cl)c2)cc1 +533204,CN(C)C(=O)c1ccc(S(=O)(=O)c2cc(Cl)c(NC(=O)[C@@](C)(O)C(F)(F)F)cc2)cc1,477.05043,[M-H]-,30.0,test,CN(C)C(=O)c1ccc(S(=O)(=O)c2ccc(NC(=O)[C@@](C)(O)C(F)(F)F)c(Cl)c2)cc1 +533205,CN(C)C(=O)c1ccc(S(=O)(=O)c2cc(Cl)c(NC(=O)[C@@](C)(O)C(F)(F)F)cc2)cc1,477.05043,[M-H]-,20.0,test,CN(C)C(=O)c1ccc(S(=O)(=O)c2ccc(NC(=O)[C@@](C)(O)C(F)(F)F)c(Cl)c2)cc1 +533206,O=C(Cc1csc(Nc2cccc(Cl)c2)n1)NCCc1ccccc1,370.07864,[M-H]-,20.0,test,O=C(Cc1csc(Nc2cccc(Cl)c2)n1)NCCc1ccccc1 +533207,O=C(Cc1csc(Nc2cccc(Cl)c2)n1)NCCc1ccccc1,370.07864,[M-H]-,20.0,test,O=C(Cc1csc(Nc2cccc(Cl)c2)n1)NCCc1ccccc1 +533208,O=C(Cc1csc(Nc2cccc(Cl)c2)n1)NCCc1ccccc1,370.07864,[M-H]-,60.0,test,O=C(Cc1csc(Nc2cccc(Cl)c2)n1)NCCc1ccccc1 +533209,O=C(Cc1csc(Nc2cccc(Cl)c2)n1)NCCc1ccccc1,370.07864,[M-H]-,30.0,test,O=C(Cc1csc(Nc2cccc(Cl)c2)n1)NCCc1ccccc1 +533210,O=C(Cc1csc(Nc2cccc(Cl)c2)n1)NCCc1ccccc1,370.07864,[M-H]-,20.0,test,O=C(Cc1csc(Nc2cccc(Cl)c2)n1)NCCc1ccccc1 +533211,O=C(Cc1csc(Nc2cccc(Cl)c2)n1)NCCc1ccccc1,370.07864,[M-H]-,60.0,test,O=C(Cc1csc(Nc2cccc(Cl)c2)n1)NCCc1ccccc1 +533212,O=C(Cc1csc(Nc2cccc(Cl)c2)n1)NCCc1ccccc1,370.07864,[M-H]-,30.0,test,O=C(Cc1csc(Nc2cccc(Cl)c2)n1)NCCc1ccccc1 +533213,O=C(Cc1csc(Nc2cccc(Cl)c2)n1)NCCc1ccccc1,370.07864,[M-H]-,20.0,test,O=C(Cc1csc(Nc2cccc(Cl)c2)n1)NCCc1ccccc1 +533214,O=C(Cc1csc(Nc2cccc(Cl)c2)n1)NCCc1ccccc1,406.05531,[M+Cl]-,20.0,test,O=C(Cc1csc(Nc2cccc(Cl)c2)n1)NCCc1ccccc1 +533215,O=C(Cc1csc(Nc2cccc(Cl)c2)n1)NCCc1ccccc1,406.05531,[M+Cl]-,20.0,test,O=C(Cc1csc(Nc2cccc(Cl)c2)n1)NCCc1ccccc1 +533216,O=C(Cc1csc(Nc2cccc(Cl)c2)n1)NCCc1ccccc1,406.05531,[M+Cl]-,60.0,test,O=C(Cc1csc(Nc2cccc(Cl)c2)n1)NCCc1ccccc1 +533217,O=C(Cc1csc(Nc2cccc(Cl)c2)n1)NCCc1ccccc1,406.05531,[M+Cl]-,15.0,test,O=C(Cc1csc(Nc2cccc(Cl)c2)n1)NCCc1ccccc1 +533218,O=C(Cc1csc(Nc2cccc(Cl)c2)n1)NCCc1ccccc1,406.05531,[M+Cl]-,20.0,test,O=C(Cc1csc(Nc2cccc(Cl)c2)n1)NCCc1ccccc1 +533219,O=C(Cc1csc(Nc2cccc(Cl)c2)n1)NCCc1ccccc1,372.09319,[M+H]+,20.0,test,O=C(Cc1csc(Nc2cccc(Cl)c2)n1)NCCc1ccccc1 +533220,O=C(Cc1csc(Nc2cccc(Cl)c2)n1)NCCc1ccccc1,372.09319,[M+H]+,20.0,test,O=C(Cc1csc(Nc2cccc(Cl)c2)n1)NCCc1ccccc1 +533221,O=C(Cc1csc(Nc2cccc(Cl)c2)n1)NCCc1ccccc1,372.09319,[M+H]+,60.0,test,O=C(Cc1csc(Nc2cccc(Cl)c2)n1)NCCc1ccccc1 +533222,O=C(Cc1csc(Nc2cccc(Cl)c2)n1)NCCc1ccccc1,372.09319,[M+H]+,30.0,test,O=C(Cc1csc(Nc2cccc(Cl)c2)n1)NCCc1ccccc1 +533223,O=C(Cc1csc(Nc2cccc(Cl)c2)n1)NCCc1ccccc1,372.09319,[M+H]+,20.0,test,O=C(Cc1csc(Nc2cccc(Cl)c2)n1)NCCc1ccccc1 +533224,O=C(Cc1csc(Nc2cccc(Cl)c2)n1)NCCc1ccccc1,372.09319,[M+H]+,60.0,test,O=C(Cc1csc(Nc2cccc(Cl)c2)n1)NCCc1ccccc1 +533225,O=C(Cc1csc(Nc2cccc(Cl)c2)n1)NCCc1ccccc1,372.09319,[M+H]+,30.0,test,O=C(Cc1csc(Nc2cccc(Cl)c2)n1)NCCc1ccccc1 +533226,O=C(Cc1csc(Nc2cccc(Cl)c2)n1)NCCc1ccccc1,372.09319,[M+H]+,20.0,test,O=C(Cc1csc(Nc2cccc(Cl)c2)n1)NCCc1ccccc1 +533227,NC(=O)N1CCc2c1ccc(NC(=O)c1c(Cl)ccc(N3CCNC3=O)c1)c2,398.10254,[M-H]-,20.0,test,NC(=O)N1CCc2cc(NC(=O)c3cc(N4CCNC4=O)ccc3Cl)ccc21 +533228,NC(=O)N1CCc2c1ccc(NC(=O)c1c(Cl)ccc(N3CCNC3=O)c1)c2,398.10254,[M-H]-,20.0,test,NC(=O)N1CCc2cc(NC(=O)c3cc(N4CCNC4=O)ccc3Cl)ccc21 +533229,NC(=O)N1CCc2c1ccc(NC(=O)c1c(Cl)ccc(N3CCNC3=O)c1)c2,398.10254,[M-H]-,60.0,test,NC(=O)N1CCc2cc(NC(=O)c3cc(N4CCNC4=O)ccc3Cl)ccc21 +533230,NC(=O)N1CCc2c1ccc(NC(=O)c1c(Cl)ccc(N3CCNC3=O)c1)c2,398.10254,[M-H]-,30.0,test,NC(=O)N1CCc2cc(NC(=O)c3cc(N4CCNC4=O)ccc3Cl)ccc21 +533231,NC(=O)N1CCc2c1ccc(NC(=O)c1c(Cl)ccc(N3CCNC3=O)c1)c2,398.10254,[M-H]-,20.0,test,NC(=O)N1CCc2cc(NC(=O)c3cc(N4CCNC4=O)ccc3Cl)ccc21 +533232,NC(=O)N1CCc2c1ccc(NC(=O)c1c(Cl)ccc(N3CCNC3=O)c1)c2,444.10802,[M+FA]-,20.0,test,NC(=O)N1CCc2cc(NC(=O)c3cc(N4CCNC4=O)ccc3Cl)ccc21 +533233,NC(=O)N1CCc2c1ccc(NC(=O)c1c(Cl)ccc(N3CCNC3=O)c1)c2,444.10802,[M+FA]-,20.0,test,NC(=O)N1CCc2cc(NC(=O)c3cc(N4CCNC4=O)ccc3Cl)ccc21 +533234,NC(=O)N1CCc2c1ccc(NC(=O)c1c(Cl)ccc(N3CCNC3=O)c1)c2,444.10802,[M+FA]-,60.0,test,NC(=O)N1CCc2cc(NC(=O)c3cc(N4CCNC4=O)ccc3Cl)ccc21 +533235,NC(=O)N1CCc2c1ccc(NC(=O)c1c(Cl)ccc(N3CCNC3=O)c1)c2,444.10802,[M+FA]-,15.0,test,NC(=O)N1CCc2cc(NC(=O)c3cc(N4CCNC4=O)ccc3Cl)ccc21 +533236,NC(=O)N1CCc2c1ccc(NC(=O)c1c(Cl)ccc(N3CCNC3=O)c1)c2,444.10802,[M+FA]-,20.0,test,NC(=O)N1CCc2cc(NC(=O)c3cc(N4CCNC4=O)ccc3Cl)ccc21 +533237,NC(=O)N1CCc2c1ccc(NC(=O)c1c(Cl)ccc(N3CCNC3=O)c1)c2,400.11709,[M+H]+,20.0,test,NC(=O)N1CCc2cc(NC(=O)c3cc(N4CCNC4=O)ccc3Cl)ccc21 +533238,NC(=O)N1CCc2c1ccc(NC(=O)c1c(Cl)ccc(N3CCNC3=O)c1)c2,400.11709,[M+H]+,20.0,test,NC(=O)N1CCc2cc(NC(=O)c3cc(N4CCNC4=O)ccc3Cl)ccc21 +533239,NC(=O)N1CCc2c1ccc(NC(=O)c1c(Cl)ccc(N3CCNC3=O)c1)c2,400.11709,[M+H]+,60.0,test,NC(=O)N1CCc2cc(NC(=O)c3cc(N4CCNC4=O)ccc3Cl)ccc21 +533240,NC(=O)N1CCc2c1ccc(NC(=O)c1c(Cl)ccc(N3CCNC3=O)c1)c2,400.11709,[M+H]+,15.0,test,NC(=O)N1CCc2cc(NC(=O)c3cc(N4CCNC4=O)ccc3Cl)ccc21 +533241,NC(=O)N1CCc2c1ccc(NC(=O)c1c(Cl)ccc(N3CCNC3=O)c1)c2,400.11709,[M+H]+,20.0,test,NC(=O)N1CCc2cc(NC(=O)c3cc(N4CCNC4=O)ccc3Cl)ccc21 +533242,Cc1nn(CC(=O)NCCc2c[nH]c3c2cc(Cl)cc3)c(=O)c2noc(C)c12,398.10254,[M-H]-,20.0,test,Cc1nn(CC(=O)NCCc2c[nH]c3ccc(Cl)cc23)c(=O)c2noc(C)c12 +533243,Cc1nn(CC(=O)NCCc2c[nH]c3c2cc(Cl)cc3)c(=O)c2noc(C)c12,398.10254,[M-H]-,20.0,test,Cc1nn(CC(=O)NCCc2c[nH]c3ccc(Cl)cc23)c(=O)c2noc(C)c12 +533244,Cc1nn(CC(=O)NCCc2c[nH]c3c2cc(Cl)cc3)c(=O)c2noc(C)c12,398.10254,[M-H]-,60.0,test,Cc1nn(CC(=O)NCCc2c[nH]c3ccc(Cl)cc23)c(=O)c2noc(C)c12 +533245,Cc1nn(CC(=O)NCCc2c[nH]c3c2cc(Cl)cc3)c(=O)c2noc(C)c12,398.10254,[M-H]-,30.0,test,Cc1nn(CC(=O)NCCc2c[nH]c3ccc(Cl)cc23)c(=O)c2noc(C)c12 +533246,Cc1nn(CC(=O)NCCc2c[nH]c3c2cc(Cl)cc3)c(=O)c2noc(C)c12,398.10254,[M-H]-,20.0,test,Cc1nn(CC(=O)NCCc2c[nH]c3ccc(Cl)cc23)c(=O)c2noc(C)c12 +533247,Cc1nn(CC(=O)NCCc2c[nH]c3c2cc(Cl)cc3)c(=O)c2noc(C)c12,444.10802,[M+FA]-,20.0,test,Cc1nn(CC(=O)NCCc2c[nH]c3ccc(Cl)cc23)c(=O)c2noc(C)c12 +533248,Cc1nn(CC(=O)NCCc2c[nH]c3c2cc(Cl)cc3)c(=O)c2noc(C)c12,444.10802,[M+FA]-,20.0,test,Cc1nn(CC(=O)NCCc2c[nH]c3ccc(Cl)cc23)c(=O)c2noc(C)c12 +533249,Cc1nn(CC(=O)NCCc2c[nH]c3c2cc(Cl)cc3)c(=O)c2noc(C)c12,444.10802,[M+FA]-,60.0,test,Cc1nn(CC(=O)NCCc2c[nH]c3ccc(Cl)cc23)c(=O)c2noc(C)c12 +533250,Cc1nn(CC(=O)NCCc2c[nH]c3c2cc(Cl)cc3)c(=O)c2noc(C)c12,400.11709,[M+H]+,15.0,test,Cc1nn(CC(=O)NCCc2c[nH]c3ccc(Cl)cc23)c(=O)c2noc(C)c12 +533251,Cc1nn(CC(=O)NCCc2c[nH]c3c2cc(Cl)cc3)c(=O)c2noc(C)c12,400.11709,[M+H]+,15.0,test,Cc1nn(CC(=O)NCCc2c[nH]c3ccc(Cl)cc23)c(=O)c2noc(C)c12 +533252,Cc1nn(CC(=O)NCCc2c[nH]c3c2cc(Cl)cc3)c(=O)c2noc(C)c12,400.11709,[M+H]+,20.0,test,Cc1nn(CC(=O)NCCc2c[nH]c3ccc(Cl)cc23)c(=O)c2noc(C)c12 +533253,Cc1nn(CC(=O)NCCc2c[nH]c3c2cc(Cl)cc3)c(=O)c2noc(C)c12,400.11709,[M+H]+,60.0,test,Cc1nn(CC(=O)NCCc2c[nH]c3ccc(Cl)cc23)c(=O)c2noc(C)c12 +533254,Cc1nn(CC(=O)NCCc2c[nH]c3c2cc(Cl)cc3)c(=O)c2noc(C)c12,400.11709,[M+H]+,15.0,test,Cc1nn(CC(=O)NCCc2c[nH]c3ccc(Cl)cc23)c(=O)c2noc(C)c12 +533255,Cn1c(=O)c(Oc2c(F)cc(F)cc2)cc2cnc(NC3CCOCC3)nc21,389.14197,[M+H]+,20.0,test,Cn1c(=O)c(Oc2ccc(F)cc2F)cc2cnc(NC3CCOCC3)nc21 +533256,Cn1c(=O)c(Oc2c(F)cc(F)cc2)cc2cnc(NC3CCOCC3)nc21,389.14197,[M+H]+,20.0,test,Cn1c(=O)c(Oc2ccc(F)cc2F)cc2cnc(NC3CCOCC3)nc21 +533257,Cn1c(=O)c(Oc2c(F)cc(F)cc2)cc2cnc(NC3CCOCC3)nc21,389.14197,[M+H]+,60.0,test,Cn1c(=O)c(Oc2ccc(F)cc2F)cc2cnc(NC3CCOCC3)nc21 +533258,Cn1c(=O)c(Oc2c(F)cc(F)cc2)cc2cnc(NC3CCOCC3)nc21,389.14197,[M+H]+,20.0,test,Cn1c(=O)c(Oc2ccc(F)cc2F)cc2cnc(NC3CCOCC3)nc21 +533259,Cn1c(=O)c(Oc2c(F)cc(F)cc2)cc2cnc(NC3CCOCC3)nc21,389.14197,[M+H]+,45.0,test,Cn1c(=O)c(Oc2ccc(F)cc2F)cc2cnc(NC3CCOCC3)nc21 +533260,Cn1c(=O)c(Oc2c(F)cc(F)cc2)cc2cnc(NC3CCOCC3)nc21,389.14197,[M+H]+,60.0,test,Cn1c(=O)c(Oc2ccc(F)cc2F)cc2cnc(NC3CCOCC3)nc21 +533261,Cn1c(=O)c(Oc2c(F)cc(F)cc2)cc2cnc(NC3CCOCC3)nc21,389.14197,[M+H]+,20.0,test,Cn1c(=O)c(Oc2ccc(F)cc2F)cc2cnc(NC3CCOCC3)nc21 +533262,Cn1c(=O)c(Oc2c(F)cc(F)cc2)cc2cnc(NC3CCOCC3)nc21,389.14197,[M+H]+,45.0,test,Cn1c(=O)c(Oc2ccc(F)cc2F)cc2cnc(NC3CCOCC3)nc21 +533263,O=C(Cc1ccc(F)cc1)N1CCN(c2nc(-c3cscc3)cs2)CC1,388.09481,[M+H]+,20.0,test,O=C(Cc1ccc(F)cc1)N1CCN(c2nc(-c3ccsc3)cs2)CC1 +533264,O=C(Cc1ccc(F)cc1)N1CCN(c2nc(-c3cscc3)cs2)CC1,388.09481,[M+H]+,20.0,test,O=C(Cc1ccc(F)cc1)N1CCN(c2nc(-c3ccsc3)cs2)CC1 +533265,O=C(Cc1ccc(F)cc1)N1CCN(c2nc(-c3cscc3)cs2)CC1,388.09481,[M+H]+,60.0,test,O=C(Cc1ccc(F)cc1)N1CCN(c2nc(-c3ccsc3)cs2)CC1 +533266,O=C(Cc1ccc(F)cc1)N1CCN(c2nc(-c3cscc3)cs2)CC1,388.09481,[M+H]+,20.0,test,O=C(Cc1ccc(F)cc1)N1CCN(c2nc(-c3ccsc3)cs2)CC1 +533267,O=C(Cc1ccc(F)cc1)N1CCN(c2nc(-c3cscc3)cs2)CC1,388.09481,[M+H]+,45.0,test,O=C(Cc1ccc(F)cc1)N1CCN(c2nc(-c3ccsc3)cs2)CC1 +533268,Cc1cc(Br)ccc1NS(=O)(=O)c1cc2c3c(c1)CCC(=O)N3CCC2,433.0227,[M-H]-,20.0,test,Cc1cc(Br)ccc1NS(=O)(=O)c1cc2c3c(c1)CCC(=O)N3CCC2 +533269,Cc1cc(Br)ccc1NS(=O)(=O)c1cc2c3c(c1)CCC(=O)N3CCC2,433.0227,[M-H]-,20.0,test,Cc1cc(Br)ccc1NS(=O)(=O)c1cc2c3c(c1)CCC(=O)N3CCC2 +533270,Cc1cc(Br)ccc1NS(=O)(=O)c1cc2c3c(c1)CCC(=O)N3CCC2,433.0227,[M-H]-,60.0,test,Cc1cc(Br)ccc1NS(=O)(=O)c1cc2c3c(c1)CCC(=O)N3CCC2 +533271,Cc1cc(Br)ccc1NS(=O)(=O)c1cc2c3c(c1)CCC(=O)N3CCC2,433.0227,[M-H]-,20.0,test,Cc1cc(Br)ccc1NS(=O)(=O)c1cc2c3c(c1)CCC(=O)N3CCC2 +533272,Cc1cc(Br)ccc1NS(=O)(=O)c1cc2c3c(c1)CCC(=O)N3CCC2,433.0227,[M-H]-,60.0,test,Cc1cc(Br)ccc1NS(=O)(=O)c1cc2c3c(c1)CCC(=O)N3CCC2 +533273,O=C(C1CC1)N1CCCc2ccc(NS(=O)(=O)c3ccc(Br)cc3)cc21,433.0227,[M-H]-,20.0,test,O=C(C1CC1)N1CCCc2ccc(NS(=O)(=O)c3ccc(Br)cc3)cc21 +533274,O=C(C1CC1)N1CCCc2ccc(NS(=O)(=O)c3ccc(Br)cc3)cc21,433.0227,[M-H]-,20.0,test,O=C(C1CC1)N1CCCc2ccc(NS(=O)(=O)c3ccc(Br)cc3)cc21 +533275,O=C(C1CC1)N1CCCc2ccc(NS(=O)(=O)c3ccc(Br)cc3)cc21,433.0227,[M-H]-,60.0,test,O=C(C1CC1)N1CCCc2ccc(NS(=O)(=O)c3ccc(Br)cc3)cc21 +533276,O=C(C1CC1)N1CCCc2ccc(NS(=O)(=O)c3ccc(Br)cc3)cc21,433.0227,[M-H]-,60.0,test,O=C(C1CC1)N1CCCc2ccc(NS(=O)(=O)c3ccc(Br)cc3)cc21 +533277,O=C(C1CC1)N1CCCc2ccc(NS(=O)(=O)c3ccc(Br)cc3)cc21,435.03725,[M+H]+,20.0,test,O=C(C1CC1)N1CCCc2ccc(NS(=O)(=O)c3ccc(Br)cc3)cc21 +533278,O=C(C1CC1)N1CCCc2ccc(NS(=O)(=O)c3ccc(Br)cc3)cc21,435.03725,[M+H]+,20.0,test,O=C(C1CC1)N1CCCc2ccc(NS(=O)(=O)c3ccc(Br)cc3)cc21 +533279,O=C(C1CC1)N1CCCc2ccc(NS(=O)(=O)c3ccc(Br)cc3)cc21,435.03725,[M+H]+,45.0,test,O=C(C1CC1)N1CCCc2ccc(NS(=O)(=O)c3ccc(Br)cc3)cc21 +533280,O=C(C1CC1)N1CCCc2ccc(NS(=O)(=O)c3ccc(Br)cc3)cc21,435.03725,[M+H]+,60.0,test,O=C(C1CC1)N1CCCc2ccc(NS(=O)(=O)c3ccc(Br)cc3)cc21 +533281,O=C(C1CC1)N1CCCc2ccc(NS(=O)(=O)c3ccc(Br)cc3)cc21,435.03725,[M+H]+,20.0,test,O=C(C1CC1)N1CCCc2ccc(NS(=O)(=O)c3ccc(Br)cc3)cc21 +533282,COc1cccc(Nc2ncc3CN(Cc4cc(Br)cs4)CCc3n2)c1,431.05357,[M+H]+,20.0,test,COc1cccc(Nc2ncc3c(n2)CCN(Cc2cc(Br)cs2)C3)c1 +533283,COc1cccc(Nc2ncc3CN(Cc4cc(Br)cs4)CCc3n2)c1,431.05357,[M+H]+,20.0,test,COc1cccc(Nc2ncc3c(n2)CCN(Cc2cc(Br)cs2)C3)c1 +533284,COc1cccc(Nc2ncc3CN(Cc4cc(Br)cs4)CCc3n2)c1,431.05357,[M+H]+,60.0,test,COc1cccc(Nc2ncc3c(n2)CCN(Cc2cc(Br)cs2)C3)c1 +533285,COc1cccc(Nc2ncc3CN(Cc4cc(Br)cs4)CCc3n2)c1,431.05357,[M+H]+,30.0,test,COc1cccc(Nc2ncc3c(n2)CCN(Cc2cc(Br)cs2)C3)c1 +533286,COc1cccc(Nc2ncc3CN(Cc4cc(Br)cs4)CCc3n2)c1,431.05357,[M+H]+,20.0,test,COc1cccc(Nc2ncc3c(n2)CCN(Cc2cc(Br)cs2)C3)c1 +533287,C[C@H]1COCCN1c1nc(NCc2c(C(F)(F)F)nccc2)c2cccnc2n1,403.14997,[M-H]-,20.0,test,C[C@H]1COCCN1c1nc(NCc2cccnc2C(F)(F)F)c2cccnc2n1 +533288,C[C@H]1COCCN1c1nc(NCc2c(C(F)(F)F)nccc2)c2cccnc2n1,403.14997,[M-H]-,20.0,test,C[C@H]1COCCN1c1nc(NCc2cccnc2C(F)(F)F)c2cccnc2n1 +533289,C[C@H]1COCCN1c1nc(NCc2c(C(F)(F)F)nccc2)c2cccnc2n1,403.14997,[M-H]-,60.0,test,C[C@H]1COCCN1c1nc(NCc2cccnc2C(F)(F)F)c2cccnc2n1 +533290,C[C@H]1COCCN1c1nc(NCc2c(C(F)(F)F)nccc2)c2cccnc2n1,403.14997,[M-H]-,20.0,test,C[C@H]1COCCN1c1nc(NCc2cccnc2C(F)(F)F)c2cccnc2n1 +533291,C[C@H]1COCCN1c1nc(NCc2c(C(F)(F)F)nccc2)c2cccnc2n1,403.14997,[M-H]-,45.0,test,C[C@H]1COCCN1c1nc(NCc2cccnc2C(F)(F)F)c2cccnc2n1 +533292,C[C@H]1COCCN1c1nc(NCc2c(C(F)(F)F)nccc2)c2cccnc2n1,439.12664,[M+Cl]-,20.0,test,C[C@H]1COCCN1c1nc(NCc2cccnc2C(F)(F)F)c2cccnc2n1 +533293,C[C@H]1COCCN1c1nc(NCc2c(C(F)(F)F)nccc2)c2cccnc2n1,439.12664,[M+Cl]-,20.0,test,C[C@H]1COCCN1c1nc(NCc2cccnc2C(F)(F)F)c2cccnc2n1 +533294,C[C@H]1COCCN1c1nc(NCc2c(C(F)(F)F)nccc2)c2cccnc2n1,439.12664,[M+Cl]-,60.0,test,C[C@H]1COCCN1c1nc(NCc2cccnc2C(F)(F)F)c2cccnc2n1 +533295,C[C@H]1COCCN1c1nc(NCc2c(C(F)(F)F)nccc2)c2cccnc2n1,439.12664,[M+Cl]-,15.0,test,C[C@H]1COCCN1c1nc(NCc2cccnc2C(F)(F)F)c2cccnc2n1 +533296,C[C@H]1COCCN1c1nc(NCc2c(C(F)(F)F)nccc2)c2cccnc2n1,439.12664,[M+Cl]-,20.0,test,C[C@H]1COCCN1c1nc(NCc2cccnc2C(F)(F)F)c2cccnc2n1 +533297,C[C@H]1COCCN1c1nc(NCc2c(C(F)(F)F)nccc2)c2cccnc2n1,405.16452,[M+H]+,20.0,test,C[C@H]1COCCN1c1nc(NCc2cccnc2C(F)(F)F)c2cccnc2n1 +533298,C[C@H]1COCCN1c1nc(NCc2c(C(F)(F)F)nccc2)c2cccnc2n1,405.16452,[M+H]+,20.0,test,C[C@H]1COCCN1c1nc(NCc2cccnc2C(F)(F)F)c2cccnc2n1 +533299,C[C@H]1COCCN1c1nc(NCc2c(C(F)(F)F)nccc2)c2cccnc2n1,405.16452,[M+H]+,60.0,test,C[C@H]1COCCN1c1nc(NCc2cccnc2C(F)(F)F)c2cccnc2n1 +533300,C[C@H]1COCCN1c1nc(NCc2c(C(F)(F)F)nccc2)c2cccnc2n1,405.16452,[M+H]+,20.0,test,C[C@H]1COCCN1c1nc(NCc2cccnc2C(F)(F)F)c2cccnc2n1 +533301,C[C@H]1COCCN1c1nc(NCc2c(C(F)(F)F)nccc2)c2cccnc2n1,405.16452,[M+H]+,60.0,test,C[C@H]1COCCN1c1nc(NCc2cccnc2C(F)(F)F)c2cccnc2n1 +533302,C[C@H]1COCCN1c1nc(NCc2c(C(F)(F)F)nccc2)c2cccnc2n1,405.16452,[M+H]+,20.0,test,C[C@H]1COCCN1c1nc(NCc2cccnc2C(F)(F)F)c2cccnc2n1 +533303,O=C(CCC(=O)N1CCc2c(ccs2)C1)NC(C(=O)O)c1ccccc1F,389.09768,[M-H]-,20.0,test,O=C(CCC(=O)N1CCc2sccc2C1)NC(C(=O)O)c1ccccc1F +533304,O=C(CCC(=O)N1CCc2c(ccs2)C1)NC(C(=O)O)c1ccccc1F,389.09768,[M-H]-,20.0,test,O=C(CCC(=O)N1CCc2sccc2C1)NC(C(=O)O)c1ccccc1F +533305,O=C(CCC(=O)N1CCc2c(ccs2)C1)NC(C(=O)O)c1ccccc1F,389.09768,[M-H]-,60.0,test,O=C(CCC(=O)N1CCc2sccc2C1)NC(C(=O)O)c1ccccc1F +533306,O=C(CCC(=O)N1CCc2c(ccs2)C1)NC(C(=O)O)c1ccccc1F,389.09768,[M-H]-,15.0,test,O=C(CCC(=O)N1CCc2sccc2C1)NC(C(=O)O)c1ccccc1F +533307,O=C(CCC(=O)N1CCc2c(ccs2)C1)NC(C(=O)O)c1ccccc1F,389.09768,[M-H]-,20.0,test,O=C(CCC(=O)N1CCc2sccc2C1)NC(C(=O)O)c1ccccc1F +533308,O=C(CCC(=O)N1CCc2c(ccs2)C1)NC(C(=O)O)c1ccccc1F,425.07436,[M+Cl]-,30.0,test,O=C(CCC(=O)N1CCc2sccc2C1)NC(C(=O)O)c1ccccc1F +533309,O=C(CCC(=O)N1CCc2c(ccs2)C1)NC(C(=O)O)c1ccccc1F,425.07436,[M+Cl]-,20.0,test,O=C(CCC(=O)N1CCc2sccc2C1)NC(C(=O)O)c1ccccc1F +533310,O=C(O)c1cc(F)cc2c1CN(S(=O)(=O)N1CCc3ccccc3C1)CC2,389.09768,[M-H]-,20.0,test,O=C(O)c1cc(F)cc2c1CN(S(=O)(=O)N1CCc3ccccc3C1)CC2 +533311,O=C(O)c1cc(F)cc2c1CN(S(=O)(=O)N1CCc3ccccc3C1)CC2,389.09768,[M-H]-,20.0,test,O=C(O)c1cc(F)cc2c1CN(S(=O)(=O)N1CCc3ccccc3C1)CC2 +533312,O=C(O)c1cc(F)cc2c1CN(S(=O)(=O)N1CCc3ccccc3C1)CC2,389.09768,[M-H]-,60.0,test,O=C(O)c1cc(F)cc2c1CN(S(=O)(=O)N1CCc3ccccc3C1)CC2 +533313,O=C(O)c1cc(F)cc2c1CN(S(=O)(=O)N1CCc3ccccc3C1)CC2,389.09768,[M-H]-,30.0,test,O=C(O)c1cc(F)cc2c1CN(S(=O)(=O)N1CCc3ccccc3C1)CC2 +533314,O=C(O)c1cc(F)cc2c1CN(S(=O)(=O)N1CCc3ccccc3C1)CC2,389.09768,[M-H]-,20.0,test,O=C(O)c1cc(F)cc2c1CN(S(=O)(=O)N1CCc3ccccc3C1)CC2 +533315,O=C(O)c1cc(F)cc2c1CN(S(=O)(=O)N1CCc3ccccc3C1)CC2,389.09768,[M-H]-,60.0,test,O=C(O)c1cc(F)cc2c1CN(S(=O)(=O)N1CCc3ccccc3C1)CC2 +533316,O=C(O)c1cc(F)cc2c1CN(S(=O)(=O)N1CCc3ccccc3C1)CC2,389.09768,[M-H]-,30.0,test,O=C(O)c1cc(F)cc2c1CN(S(=O)(=O)N1CCc3ccccc3C1)CC2 +533317,O=C(O)c1cc(F)cc2c1CN(S(=O)(=O)N1CCc3ccccc3C1)CC2,389.09768,[M-H]-,20.0,test,O=C(O)c1cc(F)cc2c1CN(S(=O)(=O)N1CCc3ccccc3C1)CC2 +533318,O=C(CCC(=O)N1CCc2c(ccs2)C1)NC(C(=O)O)c1ccccc1F,391.11223,[M+H]+,20.0,test,O=C(CCC(=O)N1CCc2sccc2C1)NC(C(=O)O)c1ccccc1F +533319,O=C(CCC(=O)N1CCc2c(ccs2)C1)NC(C(=O)O)c1ccccc1F,391.11223,[M+H]+,20.0,test,O=C(CCC(=O)N1CCc2sccc2C1)NC(C(=O)O)c1ccccc1F +533320,O=C(CCC(=O)N1CCc2c(ccs2)C1)NC(C(=O)O)c1ccccc1F,391.11223,[M+H]+,60.0,test,O=C(CCC(=O)N1CCc2sccc2C1)NC(C(=O)O)c1ccccc1F +533321,O=C(CCC(=O)N1CCc2c(ccs2)C1)NC(C(=O)O)c1ccccc1F,391.11223,[M+H]+,15.0,test,O=C(CCC(=O)N1CCc2sccc2C1)NC(C(=O)O)c1ccccc1F +533322,O=C(CCC(=O)N1CCc2c(ccs2)C1)NC(C(=O)O)c1ccccc1F,391.11223,[M+H]+,20.0,test,O=C(CCC(=O)N1CCc2sccc2C1)NC(C(=O)O)c1ccccc1F +533323,O=c1cc(CO)oc(CN2CCC(c3noc4c3ccc(F)c4)CC2)c1O,373.12052,[M-H]-,20.0,test,O=c1cc(CO)oc(CN2CCC(c3noc4cc(F)ccc34)CC2)c1O +533324,O=c1cc(CO)oc(CN2CCC(c3noc4c3ccc(F)c4)CC2)c1O,373.12052,[M-H]-,20.0,test,O=c1cc(CO)oc(CN2CCC(c3noc4cc(F)ccc34)CC2)c1O +533325,O=c1cc(CO)oc(CN2CCC(c3noc4c3ccc(F)c4)CC2)c1O,373.12052,[M-H]-,60.0,test,O=c1cc(CO)oc(CN2CCC(c3noc4cc(F)ccc34)CC2)c1O +533326,O=c1cc(CO)oc(CN2CCC(c3noc4c3ccc(F)c4)CC2)c1O,373.12052,[M-H]-,30.0,test,O=c1cc(CO)oc(CN2CCC(c3noc4cc(F)ccc34)CC2)c1O +533327,O=c1cc(CO)oc(CN2CCC(c3noc4c3ccc(F)c4)CC2)c1O,373.12052,[M-H]-,20.0,test,O=c1cc(CO)oc(CN2CCC(c3noc4cc(F)ccc34)CC2)c1O +533328,O=c1cc(CO)oc(CN2CCC(c3noc4c3ccc(F)c4)CC2)c1O,373.12052,[M-H]-,60.0,test,O=c1cc(CO)oc(CN2CCC(c3noc4cc(F)ccc34)CC2)c1O +533329,O=c1cc(CO)oc(CN2CCC(c3noc4c3ccc(F)c4)CC2)c1O,373.12052,[M-H]-,30.0,test,O=c1cc(CO)oc(CN2CCC(c3noc4cc(F)ccc34)CC2)c1O +533330,O=c1cc(CO)oc(CN2CCC(c3noc4c3ccc(F)c4)CC2)c1O,373.12052,[M-H]-,20.0,test,O=c1cc(CO)oc(CN2CCC(c3noc4cc(F)ccc34)CC2)c1O +533331,O=c1cc(CO)oc(CN2CCC(c3noc4c3ccc(F)c4)CC2)c1O,419.126,[M+FA]-,20.0,test,O=c1cc(CO)oc(CN2CCC(c3noc4cc(F)ccc34)CC2)c1O +533332,O=c1cc(CO)oc(CN2CCC(c3noc4c3ccc(F)c4)CC2)c1O,419.126,[M+FA]-,20.0,test,O=c1cc(CO)oc(CN2CCC(c3noc4cc(F)ccc34)CC2)c1O +533333,O=c1cc(CO)oc(CN2CCC(c3noc4c3ccc(F)c4)CC2)c1O,419.126,[M+FA]-,60.0,test,O=c1cc(CO)oc(CN2CCC(c3noc4cc(F)ccc34)CC2)c1O +533334,O=c1cc(CO)oc(CN2CCC(c3noc4c3ccc(F)c4)CC2)c1O,419.126,[M+FA]-,15.0,test,O=c1cc(CO)oc(CN2CCC(c3noc4cc(F)ccc34)CC2)c1O +533335,O=c1cc(CO)oc(CN2CCC(c3noc4c3ccc(F)c4)CC2)c1O,419.126,[M+FA]-,20.0,test,O=c1cc(CO)oc(CN2CCC(c3noc4cc(F)ccc34)CC2)c1O +533336,O=c1cc(CO)oc(CN2CCC(c3noc4c3ccc(F)c4)CC2)c1O,375.13508,[M+H]+,20.0,test,O=c1cc(CO)oc(CN2CCC(c3noc4cc(F)ccc34)CC2)c1O +533337,O=c1cc(CO)oc(CN2CCC(c3noc4c3ccc(F)c4)CC2)c1O,375.13508,[M+H]+,20.0,test,O=c1cc(CO)oc(CN2CCC(c3noc4cc(F)ccc34)CC2)c1O +533338,O=c1cc(CO)oc(CN2CCC(c3noc4c3ccc(F)c4)CC2)c1O,375.13508,[M+H]+,60.0,test,O=c1cc(CO)oc(CN2CCC(c3noc4cc(F)ccc34)CC2)c1O +533339,O=c1cc(CO)oc(CN2CCC(c3noc4c3ccc(F)c4)CC2)c1O,375.13508,[M+H]+,30.0,test,O=c1cc(CO)oc(CN2CCC(c3noc4cc(F)ccc34)CC2)c1O +533340,O=c1cc(CO)oc(CN2CCC(c3noc4c3ccc(F)c4)CC2)c1O,375.13508,[M+H]+,20.0,test,O=c1cc(CO)oc(CN2CCC(c3noc4cc(F)ccc34)CC2)c1O +533341,O=c1cc(CO)oc(CN2CCC(c3noc4c3ccc(F)c4)CC2)c1O,375.13508,[M+H]+,60.0,test,O=c1cc(CO)oc(CN2CCC(c3noc4cc(F)ccc34)CC2)c1O +533342,O=c1cc(CO)oc(CN2CCC(c3noc4c3ccc(F)c4)CC2)c1O,375.13508,[M+H]+,30.0,test,O=c1cc(CO)oc(CN2CCC(c3noc4cc(F)ccc34)CC2)c1O +533343,O=c1cc(CO)oc(CN2CCC(c3noc4c3ccc(F)c4)CC2)c1O,375.13508,[M+H]+,20.0,test,O=c1cc(CO)oc(CN2CCC(c3noc4cc(F)ccc34)CC2)c1O +533344,CNS(=O)(=O)c1cccc(C(C)NC(=O)c2c(-c3ccccc3F)[nH]nc2)c1,401.10891,[M-H]-,20.0,test,CNS(=O)(=O)c1cccc(C(C)NC(=O)c2cn[nH]c2-c2ccccc2F)c1 +533345,CNS(=O)(=O)c1cccc(C(C)NC(=O)c2c(-c3ccccc3F)[nH]nc2)c1,401.10891,[M-H]-,20.0,test,CNS(=O)(=O)c1cccc(C(C)NC(=O)c2cn[nH]c2-c2ccccc2F)c1 +533346,CNS(=O)(=O)c1cccc(C(C)NC(=O)c2c(-c3ccccc3F)[nH]nc2)c1,401.10891,[M-H]-,60.0,test,CNS(=O)(=O)c1cccc(C(C)NC(=O)c2cn[nH]c2-c2ccccc2F)c1 +533347,CNS(=O)(=O)c1cccc(C(C)NC(=O)c2c(-c3ccccc3F)[nH]nc2)c1,401.10891,[M-H]-,30.0,test,CNS(=O)(=O)c1cccc(C(C)NC(=O)c2cn[nH]c2-c2ccccc2F)c1 +533348,CNS(=O)(=O)c1cccc(C(C)NC(=O)c2c(-c3ccccc3F)[nH]nc2)c1,401.10891,[M-H]-,20.0,test,CNS(=O)(=O)c1cccc(C(C)NC(=O)c2cn[nH]c2-c2ccccc2F)c1 +533349,CNS(=O)(=O)c1cccc(C(C)NC(=O)c2c(-c3ccccc3F)[nH]nc2)c1,401.10891,[M-H]-,60.0,test,CNS(=O)(=O)c1cccc(C(C)NC(=O)c2cn[nH]c2-c2ccccc2F)c1 +533350,CNS(=O)(=O)c1cccc(C(C)NC(=O)c2c(-c3ccccc3F)[nH]nc2)c1,401.10891,[M-H]-,30.0,test,CNS(=O)(=O)c1cccc(C(C)NC(=O)c2cn[nH]c2-c2ccccc2F)c1 +533351,CNS(=O)(=O)c1cccc(C(C)NC(=O)c2c(-c3ccccc3F)[nH]nc2)c1,401.10891,[M-H]-,20.0,test,CNS(=O)(=O)c1cccc(C(C)NC(=O)c2cn[nH]c2-c2ccccc2F)c1 +533352,CNS(=O)(=O)c1cccc(C(C)NC(=O)c2c(-c3ccccc3F)[nH]nc2)c1,437.08559,[M+Cl]-,20.0,test,CNS(=O)(=O)c1cccc(C(C)NC(=O)c2cn[nH]c2-c2ccccc2F)c1 +533353,CNS(=O)(=O)c1cccc(C(C)NC(=O)c2c(-c3ccccc3F)[nH]nc2)c1,437.08559,[M+Cl]-,20.0,test,CNS(=O)(=O)c1cccc(C(C)NC(=O)c2cn[nH]c2-c2ccccc2F)c1 +533354,CNS(=O)(=O)c1cccc(C(C)NC(=O)c2c(-c3ccccc3F)[nH]nc2)c1,437.08559,[M+Cl]-,60.0,test,CNS(=O)(=O)c1cccc(C(C)NC(=O)c2cn[nH]c2-c2ccccc2F)c1 +533355,CNS(=O)(=O)c1cccc(C(C)NC(=O)c2c(-c3ccccc3F)[nH]nc2)c1,437.08559,[M+Cl]-,15.0,test,CNS(=O)(=O)c1cccc(C(C)NC(=O)c2cn[nH]c2-c2ccccc2F)c1 +533356,CNS(=O)(=O)c1cccc(C(C)NC(=O)c2c(-c3ccccc3F)[nH]nc2)c1,437.08559,[M+Cl]-,20.0,test,CNS(=O)(=O)c1cccc(C(C)NC(=O)c2cn[nH]c2-c2ccccc2F)c1 +533357,CNS(=O)(=O)c1cccc(C(C)NC(=O)c2c(-c3ccccc3F)[nH]nc2)c1,447.11439,[M+FA]-,20.0,test,CNS(=O)(=O)c1cccc(C(C)NC(=O)c2cn[nH]c2-c2ccccc2F)c1 +533358,CNS(=O)(=O)c1cccc(C(C)NC(=O)c2c(-c3ccccc3F)[nH]nc2)c1,447.11439,[M+FA]-,20.0,test,CNS(=O)(=O)c1cccc(C(C)NC(=O)c2cn[nH]c2-c2ccccc2F)c1 +533359,CNS(=O)(=O)c1cccc(C(C)NC(=O)c2c(-c3ccccc3F)[nH]nc2)c1,447.11439,[M+FA]-,60.0,test,CNS(=O)(=O)c1cccc(C(C)NC(=O)c2cn[nH]c2-c2ccccc2F)c1 +533360,CNS(=O)(=O)c1cccc(C(C)NC(=O)c2c(-c3ccccc3F)[nH]nc2)c1,447.11439,[M+FA]-,15.0,test,CNS(=O)(=O)c1cccc(C(C)NC(=O)c2cn[nH]c2-c2ccccc2F)c1 +533361,CNS(=O)(=O)c1cccc(C(C)NC(=O)c2c(-c3ccccc3F)[nH]nc2)c1,447.11439,[M+FA]-,20.0,test,CNS(=O)(=O)c1cccc(C(C)NC(=O)c2cn[nH]c2-c2ccccc2F)c1 +533362,Cc1ccc(S(=O)(=O)CCC(=O)Nc2nn(Cc3cc(F)ccc3)cn2)cc1,401.10891,[M-H]-,20.0,test,Cc1ccc(S(=O)(=O)CCC(=O)Nc2ncn(Cc3cccc(F)c3)n2)cc1 +533363,Cc1ccc(S(=O)(=O)CCC(=O)Nc2nn(Cc3cc(F)ccc3)cn2)cc1,401.10891,[M-H]-,20.0,test,Cc1ccc(S(=O)(=O)CCC(=O)Nc2ncn(Cc3cccc(F)c3)n2)cc1 +533364,Cc1ccc(S(=O)(=O)CCC(=O)Nc2nn(Cc3cc(F)ccc3)cn2)cc1,401.10891,[M-H]-,60.0,test,Cc1ccc(S(=O)(=O)CCC(=O)Nc2ncn(Cc3cccc(F)c3)n2)cc1 +533365,Cc1ccc(S(=O)(=O)CCC(=O)Nc2nn(Cc3cc(F)ccc3)cn2)cc1,401.10891,[M-H]-,30.0,test,Cc1ccc(S(=O)(=O)CCC(=O)Nc2ncn(Cc3cccc(F)c3)n2)cc1 +533366,Cc1ccc(S(=O)(=O)CCC(=O)Nc2nn(Cc3cc(F)ccc3)cn2)cc1,401.10891,[M-H]-,20.0,test,Cc1ccc(S(=O)(=O)CCC(=O)Nc2ncn(Cc3cccc(F)c3)n2)cc1 +533367,Cc1ccc(S(=O)(=O)CCC(=O)Nc2nn(Cc3cc(F)ccc3)cn2)cc1,401.10891,[M-H]-,60.0,test,Cc1ccc(S(=O)(=O)CCC(=O)Nc2ncn(Cc3cccc(F)c3)n2)cc1 +533368,Cc1ccc(S(=O)(=O)CCC(=O)Nc2nn(Cc3cc(F)ccc3)cn2)cc1,401.10891,[M-H]-,30.0,test,Cc1ccc(S(=O)(=O)CCC(=O)Nc2ncn(Cc3cccc(F)c3)n2)cc1 +533369,Cc1ccc(S(=O)(=O)CCC(=O)Nc2nn(Cc3cc(F)ccc3)cn2)cc1,401.10891,[M-H]-,20.0,test,Cc1ccc(S(=O)(=O)CCC(=O)Nc2ncn(Cc3cccc(F)c3)n2)cc1 +533370,Cc1ccc(S(=O)(=O)CCC(=O)Nc2nn(Cc3cc(F)ccc3)cn2)cc1,437.08559,[M+Cl]-,20.0,test,Cc1ccc(S(=O)(=O)CCC(=O)Nc2ncn(Cc3cccc(F)c3)n2)cc1 +533371,Cc1ccc(S(=O)(=O)CCC(=O)Nc2nn(Cc3cc(F)ccc3)cn2)cc1,447.11439,[M+FA]-,20.0,test,Cc1ccc(S(=O)(=O)CCC(=O)Nc2ncn(Cc3cccc(F)c3)n2)cc1 +533372,Cc1ccc(S(=O)(=O)CCC(=O)Nc2nn(Cc3cc(F)ccc3)cn2)cc1,447.11439,[M+FA]-,20.0,test,Cc1ccc(S(=O)(=O)CCC(=O)Nc2ncn(Cc3cccc(F)c3)n2)cc1 +533373,Cc1ccc(S(=O)(=O)CCC(=O)Nc2nn(Cc3cc(F)ccc3)cn2)cc1,447.11439,[M+FA]-,60.0,test,Cc1ccc(S(=O)(=O)CCC(=O)Nc2ncn(Cc3cccc(F)c3)n2)cc1 +533374,Cc1ccc(S(=O)(=O)CCC(=O)Nc2nn(Cc3cc(F)ccc3)cn2)cc1,447.11439,[M+FA]-,15.0,test,Cc1ccc(S(=O)(=O)CCC(=O)Nc2ncn(Cc3cccc(F)c3)n2)cc1 +533375,Cc1ccc(S(=O)(=O)CCC(=O)Nc2nn(Cc3cc(F)ccc3)cn2)cc1,447.11439,[M+FA]-,20.0,test,Cc1ccc(S(=O)(=O)CCC(=O)Nc2ncn(Cc3cccc(F)c3)n2)cc1 +533376,Cc1ccc(S(=O)(=O)CCC(=O)Nc2nn(Cc3cc(F)ccc3)cn2)cc1,447.11439,[M+FA]-,60.0,test,Cc1ccc(S(=O)(=O)CCC(=O)Nc2ncn(Cc3cccc(F)c3)n2)cc1 +533377,Cc1ccc(S(=O)(=O)CCC(=O)Nc2nn(Cc3cc(F)ccc3)cn2)cc1,447.11439,[M+FA]-,15.0,test,Cc1ccc(S(=O)(=O)CCC(=O)Nc2ncn(Cc3cccc(F)c3)n2)cc1 +533378,Cc1ccc(S(=O)(=O)CCC(=O)Nc2nn(Cc3cc(F)ccc3)cn2)cc1,447.11439,[M+FA]-,20.0,test,Cc1ccc(S(=O)(=O)CCC(=O)Nc2ncn(Cc3cccc(F)c3)n2)cc1 +533379,Cc1ccc(S(=O)(=O)CCC(=O)Nc2nn(Cc3cc(F)ccc3)cn2)cc1,403.12347,[M+H]+,20.0,test,Cc1ccc(S(=O)(=O)CCC(=O)Nc2ncn(Cc3cccc(F)c3)n2)cc1 +533380,Cc1ccc(S(=O)(=O)CCC(=O)Nc2nn(Cc3cc(F)ccc3)cn2)cc1,403.12347,[M+H]+,20.0,test,Cc1ccc(S(=O)(=O)CCC(=O)Nc2ncn(Cc3cccc(F)c3)n2)cc1 +533381,Cc1ccc(S(=O)(=O)CCC(=O)Nc2nn(Cc3cc(F)ccc3)cn2)cc1,403.12347,[M+H]+,30.0,test,Cc1ccc(S(=O)(=O)CCC(=O)Nc2ncn(Cc3cccc(F)c3)n2)cc1 +533382,Cc1ccc(S(=O)(=O)CCC(=O)Nc2nn(Cc3cc(F)ccc3)cn2)cc1,403.12347,[M+H]+,60.0,test,Cc1ccc(S(=O)(=O)CCC(=O)Nc2ncn(Cc3cccc(F)c3)n2)cc1 +533383,Cc1ccc(S(=O)(=O)CCC(=O)Nc2nn(Cc3cc(F)ccc3)cn2)cc1,403.12347,[M+H]+,15.0,test,Cc1ccc(S(=O)(=O)CCC(=O)Nc2ncn(Cc3cccc(F)c3)n2)cc1 +533384,Cc1ccc(S(=O)(=O)CCC(=O)Nc2nn(Cc3cc(F)ccc3)cn2)cc1,403.12347,[M+H]+,20.0,test,Cc1ccc(S(=O)(=O)CCC(=O)Nc2ncn(Cc3cccc(F)c3)n2)cc1 +533385,Cc1ccc(S(=O)(=O)CCC(=O)Nc2nn(Cc3cc(F)ccc3)cn2)cc1,403.12347,[M+H]+,60.0,test,Cc1ccc(S(=O)(=O)CCC(=O)Nc2ncn(Cc3cccc(F)c3)n2)cc1 +533386,Cc1ccc(S(=O)(=O)CCC(=O)Nc2nn(Cc3cc(F)ccc3)cn2)cc1,403.12347,[M+H]+,20.0,test,Cc1ccc(S(=O)(=O)CCC(=O)Nc2ncn(Cc3cccc(F)c3)n2)cc1 +533387,CNS(=O)(=O)c1cccc(C(C)NC(=O)c2c(-c3ccccc3F)[nH]nc2)c1,403.12347,[M+H]+,20.0,test,CNS(=O)(=O)c1cccc(C(C)NC(=O)c2cn[nH]c2-c2ccccc2F)c1 +533388,CNS(=O)(=O)c1cccc(C(C)NC(=O)c2c(-c3ccccc3F)[nH]nc2)c1,403.12347,[M+H]+,20.0,test,CNS(=O)(=O)c1cccc(C(C)NC(=O)c2cn[nH]c2-c2ccccc2F)c1 +533389,CNS(=O)(=O)c1cccc(C(C)NC(=O)c2c(-c3ccccc3F)[nH]nc2)c1,403.12347,[M+H]+,60.0,test,CNS(=O)(=O)c1cccc(C(C)NC(=O)c2cn[nH]c2-c2ccccc2F)c1 +533390,CNS(=O)(=O)c1cccc(C(C)NC(=O)c2c(-c3ccccc3F)[nH]nc2)c1,403.12347,[M+H]+,30.0,test,CNS(=O)(=O)c1cccc(C(C)NC(=O)c2cn[nH]c2-c2ccccc2F)c1 +533391,CNS(=O)(=O)c1cccc(C(C)NC(=O)c2c(-c3ccccc3F)[nH]nc2)c1,403.12347,[M+H]+,20.0,test,CNS(=O)(=O)c1cccc(C(C)NC(=O)c2cn[nH]c2-c2ccccc2F)c1 +533392,Cc1c(F)c(=O)[nH]c(N2CC3CN(c4cc(=O)n5ccccc5n4)CC3C2)n1,381.14808,[M-H]-,20.0,test,Cc1nc(N2CC3CN(c4cc(=O)n5ccccc5n4)CC3C2)[nH]c(=O)c1F +533393,Cc1c(F)c(=O)[nH]c(N2CC3CN(c4cc(=O)n5ccccc5n4)CC3C2)n1,381.14808,[M-H]-,20.0,test,Cc1nc(N2CC3CN(c4cc(=O)n5ccccc5n4)CC3C2)[nH]c(=O)c1F +533394,Cc1c(F)c(=O)[nH]c(N2CC3CN(c4cc(=O)n5ccccc5n4)CC3C2)n1,381.14808,[M-H]-,60.0,test,Cc1nc(N2CC3CN(c4cc(=O)n5ccccc5n4)CC3C2)[nH]c(=O)c1F +533395,Cc1c(F)c(=O)[nH]c(N2CC3CN(c4cc(=O)n5ccccc5n4)CC3C2)n1,381.14808,[M-H]-,20.0,test,Cc1nc(N2CC3CN(c4cc(=O)n5ccccc5n4)CC3C2)[nH]c(=O)c1F +533396,Cc1c(F)c(=O)[nH]c(N2CC3CN(c4cc(=O)n5ccccc5n4)CC3C2)n1,381.14808,[M-H]-,60.0,test,Cc1nc(N2CC3CN(c4cc(=O)n5ccccc5n4)CC3C2)[nH]c(=O)c1F +533397,Cc1c(F)c(=O)[nH]c(N2CC3CN(c4cc(=O)n5ccccc5n4)CC3C2)n1,383.16263,[M+H]+,20.0,test,Cc1nc(N2CC3CN(c4cc(=O)n5ccccc5n4)CC3C2)[nH]c(=O)c1F +533398,Cc1c(F)c(=O)[nH]c(N2CC3CN(c4cc(=O)n5ccccc5n4)CC3C2)n1,383.16263,[M+H]+,20.0,test,Cc1nc(N2CC3CN(c4cc(=O)n5ccccc5n4)CC3C2)[nH]c(=O)c1F +533399,Cc1c(F)c(=O)[nH]c(N2CC3CN(c4cc(=O)n5ccccc5n4)CC3C2)n1,383.16263,[M+H]+,60.0,test,Cc1nc(N2CC3CN(c4cc(=O)n5ccccc5n4)CC3C2)[nH]c(=O)c1F +533400,Cc1c(F)c(=O)[nH]c(N2CC3CN(c4cc(=O)n5ccccc5n4)CC3C2)n1,383.16263,[M+H]+,20.0,test,Cc1nc(N2CC3CN(c4cc(=O)n5ccccc5n4)CC3C2)[nH]c(=O)c1F +533401,Cc1c(F)c(=O)[nH]c(N2CC3CN(c4cc(=O)n5ccccc5n4)CC3C2)n1,383.16263,[M+H]+,45.0,test,Cc1nc(N2CC3CN(c4cc(=O)n5ccccc5n4)CC3C2)[nH]c(=O)c1F +533402,COCc1cc(C(=O)N(C)Cc2nc(=O)c3ccccc3[nH]2)ccc1,336.13537,[M-H]-,20.0,test,COCc1cccc(C(=O)N(C)Cc2nc(=O)c3ccccc3[nH]2)c1 +533403,COCc1cc(C(=O)N(C)Cc2nc(=O)c3ccccc3[nH]2)ccc1,336.13537,[M-H]-,20.0,test,COCc1cccc(C(=O)N(C)Cc2nc(=O)c3ccccc3[nH]2)c1 +533404,COCc1cc(C(=O)N(C)Cc2nc(=O)c3ccccc3[nH]2)ccc1,336.13537,[M-H]-,60.0,test,COCc1cccc(C(=O)N(C)Cc2nc(=O)c3ccccc3[nH]2)c1 +533405,COCc1cc(C(=O)N(C)Cc2nc(=O)c3ccccc3[nH]2)ccc1,336.13537,[M-H]-,20.0,test,COCc1cccc(C(=O)N(C)Cc2nc(=O)c3ccccc3[nH]2)c1 +533406,COCc1cc(C(=O)N(C)Cc2nc(=O)c3ccccc3[nH]2)ccc1,336.13537,[M-H]-,45.0,test,COCc1cccc(C(=O)N(C)Cc2nc(=O)c3ccccc3[nH]2)c1 +533407,Cc1ccc(-c2nc(CCNC(=O)c3cn(C)c(=O)cc3)co2)cc1,336.13537,[M-H]-,20.0,test,Cc1ccc(-c2nc(CCNC(=O)c3ccc(=O)n(C)c3)co2)cc1 +533408,Cc1ccc(-c2nc(CCNC(=O)c3cn(C)c(=O)cc3)co2)cc1,336.13537,[M-H]-,20.0,test,Cc1ccc(-c2nc(CCNC(=O)c3ccc(=O)n(C)c3)co2)cc1 +533409,Cc1ccc(-c2nc(CCNC(=O)c3cn(C)c(=O)cc3)co2)cc1,336.13537,[M-H]-,60.0,test,Cc1ccc(-c2nc(CCNC(=O)c3ccc(=O)n(C)c3)co2)cc1 +533410,Cc1ccc(-c2nc(CCNC(=O)c3cn(C)c(=O)cc3)co2)cc1,336.13537,[M-H]-,30.0,test,Cc1ccc(-c2nc(CCNC(=O)c3ccc(=O)n(C)c3)co2)cc1 +533411,Cc1ccc(-c2nc(CCNC(=O)c3cn(C)c(=O)cc3)co2)cc1,336.13537,[M-H]-,20.0,test,Cc1ccc(-c2nc(CCNC(=O)c3ccc(=O)n(C)c3)co2)cc1 +533412,Cc1ccc(-c2nc(CCNC(=O)c3cn(C)c(=O)cc3)co2)cc1,372.11204,[M+Cl]-,20.0,test,Cc1ccc(-c2nc(CCNC(=O)c3ccc(=O)n(C)c3)co2)cc1 +533413,Cc1ccc(-c2nc(CCNC(=O)c3cn(C)c(=O)cc3)co2)cc1,372.11204,[M+Cl]-,20.0,test,Cc1ccc(-c2nc(CCNC(=O)c3ccc(=O)n(C)c3)co2)cc1 +533414,Cc1ccc(-c2nc(CCNC(=O)c3cn(C)c(=O)cc3)co2)cc1,372.11204,[M+Cl]-,20.0,test,Cc1ccc(-c2nc(CCNC(=O)c3ccc(=O)n(C)c3)co2)cc1 +533415,Cc1ccc(-c2nc(CCNC(=O)c3cn(C)c(=O)cc3)co2)cc1,382.14084,[M+FA]-,20.0,test,Cc1ccc(-c2nc(CCNC(=O)c3ccc(=O)n(C)c3)co2)cc1 +533416,Cc1ccc(-c2nc(CCNC(=O)c3cn(C)c(=O)cc3)co2)cc1,382.14084,[M+FA]-,20.0,test,Cc1ccc(-c2nc(CCNC(=O)c3ccc(=O)n(C)c3)co2)cc1 +533417,Cc1ccc(-c2nc(CCNC(=O)c3cn(C)c(=O)cc3)co2)cc1,382.14084,[M+FA]-,60.0,test,Cc1ccc(-c2nc(CCNC(=O)c3ccc(=O)n(C)c3)co2)cc1 +533418,Cc1ccc(-c2nc(CCNC(=O)c3cn(C)c(=O)cc3)co2)cc1,382.14084,[M+FA]-,15.0,test,Cc1ccc(-c2nc(CCNC(=O)c3ccc(=O)n(C)c3)co2)cc1 +533419,Cc1ccc(-c2nc(CCNC(=O)c3cn(C)c(=O)cc3)co2)cc1,382.14084,[M+FA]-,20.0,test,Cc1ccc(-c2nc(CCNC(=O)c3ccc(=O)n(C)c3)co2)cc1 +533420,O=C1CCN(C(=O)c2ccc(C(=O)Nc3ccccc3)cc2)CCN1,336.13537,[M-H]-,20.0,test,O=C1CCN(C(=O)c2ccc(C(=O)Nc3ccccc3)cc2)CCN1 +533421,O=C1CCN(C(=O)c2ccc(C(=O)Nc3ccccc3)cc2)CCN1,336.13537,[M-H]-,20.0,test,O=C1CCN(C(=O)c2ccc(C(=O)Nc3ccccc3)cc2)CCN1 +533422,O=C1CCN(C(=O)c2ccc(C(=O)Nc3ccccc3)cc2)CCN1,336.13537,[M-H]-,60.0,test,O=C1CCN(C(=O)c2ccc(C(=O)Nc3ccccc3)cc2)CCN1 +533423,O=C1CCN(C(=O)c2ccc(C(=O)Nc3ccccc3)cc2)CCN1,336.13537,[M-H]-,20.0,test,O=C1CCN(C(=O)c2ccc(C(=O)Nc3ccccc3)cc2)CCN1 +533424,O=C1CCN(C(=O)c2ccc(C(=O)Nc3ccccc3)cc2)CCN1,336.13537,[M-H]-,45.0,test,O=C1CCN(C(=O)c2ccc(C(=O)Nc3ccccc3)cc2)CCN1 +533425,O=C1CCN(C(=O)c2ccc(C(=O)Nc3ccccc3)cc2)CCN1,336.13537,[M-H]-,60.0,test,O=C1CCN(C(=O)c2ccc(C(=O)Nc3ccccc3)cc2)CCN1 +533426,O=C1CCN(C(=O)c2ccc(C(=O)Nc3ccccc3)cc2)CCN1,336.13537,[M-H]-,20.0,test,O=C1CCN(C(=O)c2ccc(C(=O)Nc3ccccc3)cc2)CCN1 +533427,O=C1CCN(C(=O)c2ccc(C(=O)Nc3ccccc3)cc2)CCN1,336.13537,[M-H]-,45.0,test,O=C1CCN(C(=O)c2ccc(C(=O)Nc3ccccc3)cc2)CCN1 +533428,O=C1CCN(C(=O)c2ccc(C(=O)Nc3ccccc3)cc2)CCN1,382.14084,[M+FA]-,20.0,test,O=C1CCN(C(=O)c2ccc(C(=O)Nc3ccccc3)cc2)CCN1 +533429,O=C1CCN(C(=O)c2ccc(C(=O)Nc3ccccc3)cc2)CCN1,382.14084,[M+FA]-,20.0,test,O=C1CCN(C(=O)c2ccc(C(=O)Nc3ccccc3)cc2)CCN1 +533430,O=C1CCN(C(=O)c2ccc(C(=O)Nc3ccccc3)cc2)CCN1,382.14084,[M+FA]-,60.0,test,O=C1CCN(C(=O)c2ccc(C(=O)Nc3ccccc3)cc2)CCN1 +533431,O=C1CCN(C(=O)c2ccc(C(=O)Nc3ccccc3)cc2)CCN1,382.14084,[M+FA]-,15.0,test,O=C1CCN(C(=O)c2ccc(C(=O)Nc3ccccc3)cc2)CCN1 +533432,O=C1CCN(C(=O)c2ccc(C(=O)Nc3ccccc3)cc2)CCN1,382.14084,[M+FA]-,20.0,test,O=C1CCN(C(=O)c2ccc(C(=O)Nc3ccccc3)cc2)CCN1 +533433,COc1cccc(-c2n[nH]c(C(=O)Nc3c(C)ccc(CO)c3)c2)c1,336.13537,[M-H]-,20.0,test,COc1cccc(-c2cc(C(=O)Nc3cc(CO)ccc3C)[nH]n2)c1 +533434,COc1cccc(-c2n[nH]c(C(=O)Nc3c(C)ccc(CO)c3)c2)c1,336.13537,[M-H]-,20.0,test,COc1cccc(-c2cc(C(=O)Nc3cc(CO)ccc3C)[nH]n2)c1 +533435,COc1cccc(-c2n[nH]c(C(=O)Nc3c(C)ccc(CO)c3)c2)c1,336.13537,[M-H]-,60.0,test,COc1cccc(-c2cc(C(=O)Nc3cc(CO)ccc3C)[nH]n2)c1 +533436,COc1cccc(-c2n[nH]c(C(=O)Nc3c(C)ccc(CO)c3)c2)c1,336.13537,[M-H]-,20.0,test,COc1cccc(-c2cc(C(=O)Nc3cc(CO)ccc3C)[nH]n2)c1 +533437,COc1cccc(-c2n[nH]c(C(=O)Nc3c(C)ccc(CO)c3)c2)c1,336.13537,[M-H]-,45.0,test,COc1cccc(-c2cc(C(=O)Nc3cc(CO)ccc3C)[nH]n2)c1 +533438,COc1cccc(-c2n[nH]c(C(=O)Nc3c(C)ccc(CO)c3)c2)c1,336.13537,[M-H]-,60.0,test,COc1cccc(-c2cc(C(=O)Nc3cc(CO)ccc3C)[nH]n2)c1 +533439,COc1cccc(-c2n[nH]c(C(=O)Nc3c(C)ccc(CO)c3)c2)c1,336.13537,[M-H]-,20.0,test,COc1cccc(-c2cc(C(=O)Nc3cc(CO)ccc3C)[nH]n2)c1 +533440,COc1cccc(-c2n[nH]c(C(=O)Nc3c(C)ccc(CO)c3)c2)c1,336.13537,[M-H]-,45.0,test,COc1cccc(-c2cc(C(=O)Nc3cc(CO)ccc3C)[nH]n2)c1 +533441,COc1cccc(-c2n[nH]c(C(=O)Nc3c(C)ccc(CO)c3)c2)c1,372.11204,[M+Cl]-,20.0,test,COc1cccc(-c2cc(C(=O)Nc3cc(CO)ccc3C)[nH]n2)c1 +533442,COc1cccc(-c2n[nH]c(C(=O)Nc3c(C)ccc(CO)c3)c2)c1,372.11204,[M+Cl]-,20.0,test,COc1cccc(-c2cc(C(=O)Nc3cc(CO)ccc3C)[nH]n2)c1 +533443,COc1cccc(-c2n[nH]c(C(=O)Nc3c(C)ccc(CO)c3)c2)c1,372.11204,[M+Cl]-,60.0,test,COc1cccc(-c2cc(C(=O)Nc3cc(CO)ccc3C)[nH]n2)c1 +533444,COc1cccc(-c2n[nH]c(C(=O)Nc3c(C)ccc(CO)c3)c2)c1,372.11204,[M+Cl]-,15.0,test,COc1cccc(-c2cc(C(=O)Nc3cc(CO)ccc3C)[nH]n2)c1 +533445,COc1cccc(-c2n[nH]c(C(=O)Nc3c(C)ccc(CO)c3)c2)c1,372.11204,[M+Cl]-,20.0,test,COc1cccc(-c2cc(C(=O)Nc3cc(CO)ccc3C)[nH]n2)c1 +533446,Cc1ccc(-c2nc(CCNC(=O)c3cn(C)c(=O)cc3)co2)cc1,336.13537,[M-H]-,20.0,test,Cc1ccc(-c2nc(CCNC(=O)c3ccc(=O)n(C)c3)co2)cc1 +533447,Cc1ccc(-c2nc(CCNC(=O)c3cn(C)c(=O)cc3)co2)cc1,336.13537,[M-H]-,20.0,test,Cc1ccc(-c2nc(CCNC(=O)c3ccc(=O)n(C)c3)co2)cc1 +533448,Cc1ccc(-c2nc(CCNC(=O)c3cn(C)c(=O)cc3)co2)cc1,336.13537,[M-H]-,60.0,test,Cc1ccc(-c2nc(CCNC(=O)c3ccc(=O)n(C)c3)co2)cc1 +533449,Cc1ccc(-c2nc(CCNC(=O)c3cn(C)c(=O)cc3)co2)cc1,336.13537,[M-H]-,30.0,test,Cc1ccc(-c2nc(CCNC(=O)c3ccc(=O)n(C)c3)co2)cc1 +533450,Cc1ccc(-c2nc(CCNC(=O)c3cn(C)c(=O)cc3)co2)cc1,336.13537,[M-H]-,20.0,test,Cc1ccc(-c2nc(CCNC(=O)c3ccc(=O)n(C)c3)co2)cc1 +533451,Cc1ccc(-c2nc(CCNC(=O)c3cn(C)c(=O)cc3)co2)cc1,382.14084,[M+FA]-,20.0,test,Cc1ccc(-c2nc(CCNC(=O)c3ccc(=O)n(C)c3)co2)cc1 +533452,Cc1ccc(-c2nc(CCNC(=O)c3cn(C)c(=O)cc3)co2)cc1,382.14084,[M+FA]-,20.0,test,Cc1ccc(-c2nc(CCNC(=O)c3ccc(=O)n(C)c3)co2)cc1 +533453,Cc1ccc(-c2nc(CCNC(=O)c3cn(C)c(=O)cc3)co2)cc1,382.14084,[M+FA]-,60.0,test,Cc1ccc(-c2nc(CCNC(=O)c3ccc(=O)n(C)c3)co2)cc1 +533454,Cc1ccc(-c2nc(CCNC(=O)c3cn(C)c(=O)cc3)co2)cc1,382.14084,[M+FA]-,15.0,test,Cc1ccc(-c2nc(CCNC(=O)c3ccc(=O)n(C)c3)co2)cc1 +533455,Cc1ccc(-c2nc(CCNC(=O)c3cn(C)c(=O)cc3)co2)cc1,382.14084,[M+FA]-,20.0,test,Cc1ccc(-c2nc(CCNC(=O)c3ccc(=O)n(C)c3)co2)cc1 +533456,COc1c(C)ccc(-c2noc(C3NCCOc4ccccc43)n2)c1,338.14992,[M+H]+,20.0,test,COc1cc(-c2noc(C3NCCOc4ccccc43)n2)ccc1C +533457,COc1c(C)ccc(-c2noc(C3NCCOc4ccccc43)n2)c1,338.14992,[M+H]+,20.0,test,COc1cc(-c2noc(C3NCCOc4ccccc43)n2)ccc1C +533458,COc1c(C)ccc(-c2noc(C3NCCOc4ccccc43)n2)c1,338.14992,[M+H]+,60.0,test,COc1cc(-c2noc(C3NCCOc4ccccc43)n2)ccc1C +533459,COc1c(C)ccc(-c2noc(C3NCCOc4ccccc43)n2)c1,338.14992,[M+H]+,15.0,test,COc1cc(-c2noc(C3NCCOc4ccccc43)n2)ccc1C +533460,COc1c(C)ccc(-c2noc(C3NCCOc4ccccc43)n2)c1,338.14992,[M+H]+,20.0,test,COc1cc(-c2noc(C3NCCOc4ccccc43)n2)ccc1C +533461,COc1cccc(OC)c1C(=O)Nc1c(C)n(-c2ccccc2)nc1,338.14992,[M+H]+,20.0,test,COc1cccc(OC)c1C(=O)Nc1cnn(-c2ccccc2)c1C +533462,COc1cccc(OC)c1C(=O)Nc1c(C)n(-c2ccccc2)nc1,338.14992,[M+H]+,20.0,test,COc1cccc(OC)c1C(=O)Nc1cnn(-c2ccccc2)c1C +533463,COc1cccc(OC)c1C(=O)Nc1c(C)n(-c2ccccc2)nc1,338.14992,[M+H]+,60.0,test,COc1cccc(OC)c1C(=O)Nc1cnn(-c2ccccc2)c1C +533464,COc1cccc(OC)c1C(=O)Nc1c(C)n(-c2ccccc2)nc1,338.14992,[M+H]+,30.0,test,COc1cccc(OC)c1C(=O)Nc1cnn(-c2ccccc2)c1C +533465,COc1cccc(OC)c1C(=O)Nc1c(C)n(-c2ccccc2)nc1,338.14992,[M+H]+,20.0,test,COc1cccc(OC)c1C(=O)Nc1cnn(-c2ccccc2)c1C +533466,COc1cccc(OC)c1C(=O)Nc1c(C)n(-c2ccccc2)nc1,338.14992,[M+H]+,60.0,test,COc1cccc(OC)c1C(=O)Nc1cnn(-c2ccccc2)c1C +533467,COc1cccc(OC)c1C(=O)Nc1c(C)n(-c2ccccc2)nc1,338.14992,[M+H]+,30.0,test,COc1cccc(OC)c1C(=O)Nc1cnn(-c2ccccc2)c1C +533468,COc1cccc(OC)c1C(=O)Nc1c(C)n(-c2ccccc2)nc1,338.14992,[M+H]+,20.0,test,COc1cccc(OC)c1C(=O)Nc1cnn(-c2ccccc2)c1C +533469,O=C1CCN(C(=O)c2ccc(C(=O)Nc3ccccc3)cc2)CCN1,338.14992,[M+H]+,20.0,test,O=C1CCN(C(=O)c2ccc(C(=O)Nc3ccccc3)cc2)CCN1 +533470,O=C1CCN(C(=O)c2ccc(C(=O)Nc3ccccc3)cc2)CCN1,338.14992,[M+H]+,20.0,test,O=C1CCN(C(=O)c2ccc(C(=O)Nc3ccccc3)cc2)CCN1 +533471,O=C1CCN(C(=O)c2ccc(C(=O)Nc3ccccc3)cc2)CCN1,338.14992,[M+H]+,60.0,test,O=C1CCN(C(=O)c2ccc(C(=O)Nc3ccccc3)cc2)CCN1 +533472,O=C1CCN(C(=O)c2ccc(C(=O)Nc3ccccc3)cc2)CCN1,338.14992,[M+H]+,30.0,test,O=C1CCN(C(=O)c2ccc(C(=O)Nc3ccccc3)cc2)CCN1 +533473,O=C1CCN(C(=O)c2ccc(C(=O)Nc3ccccc3)cc2)CCN1,338.14992,[M+H]+,20.0,test,O=C1CCN(C(=O)c2ccc(C(=O)Nc3ccccc3)cc2)CCN1 +533474,COc1cccc(-c2n[nH]c(C(=O)Nc3c(C)ccc(CO)c3)c2)c1,320.13936,[M+H-H2O]+,20.0,test,COc1cccc(-c2cc(C(=O)Nc3cc(CO)ccc3C)[nH]n2)c1 +533475,COc1cccc(-c2n[nH]c(C(=O)Nc3c(C)ccc(CO)c3)c2)c1,320.13936,[M+H-H2O]+,20.0,test,COc1cccc(-c2cc(C(=O)Nc3cc(CO)ccc3C)[nH]n2)c1 +533476,COc1cccc(-c2n[nH]c(C(=O)Nc3c(C)ccc(CO)c3)c2)c1,320.13936,[M+H-H2O]+,60.0,test,COc1cccc(-c2cc(C(=O)Nc3cc(CO)ccc3C)[nH]n2)c1 +533477,COc1cccc(-c2n[nH]c(C(=O)Nc3c(C)ccc(CO)c3)c2)c1,320.13936,[M+H-H2O]+,30.0,test,COc1cccc(-c2cc(C(=O)Nc3cc(CO)ccc3C)[nH]n2)c1 +533478,COc1cccc(-c2n[nH]c(C(=O)Nc3c(C)ccc(CO)c3)c2)c1,320.13936,[M+H-H2O]+,20.0,test,COc1cccc(-c2cc(C(=O)Nc3cc(CO)ccc3C)[nH]n2)c1 +533479,COc1cccc(-c2n[nH]c(C(=O)Nc3c(C)ccc(CO)c3)c2)c1,338.14992,[M+H]+,20.0,test,COc1cccc(-c2cc(C(=O)Nc3cc(CO)ccc3C)[nH]n2)c1 +533480,COc1cccc(-c2n[nH]c(C(=O)Nc3c(C)ccc(CO)c3)c2)c1,338.14992,[M+H]+,20.0,test,COc1cccc(-c2cc(C(=O)Nc3cc(CO)ccc3C)[nH]n2)c1 +533481,COc1cccc(-c2n[nH]c(C(=O)Nc3c(C)ccc(CO)c3)c2)c1,338.14992,[M+H]+,60.0,test,COc1cccc(-c2cc(C(=O)Nc3cc(CO)ccc3C)[nH]n2)c1 +533482,COc1cccc(-c2n[nH]c(C(=O)Nc3c(C)ccc(CO)c3)c2)c1,338.14992,[M+H]+,15.0,test,COc1cccc(-c2cc(C(=O)Nc3cc(CO)ccc3C)[nH]n2)c1 +533483,COc1cccc(-c2n[nH]c(C(=O)Nc3c(C)ccc(CO)c3)c2)c1,338.14992,[M+H]+,20.0,test,COc1cccc(-c2cc(C(=O)Nc3cc(CO)ccc3C)[nH]n2)c1 +533484,Cc1ccc(-c2nc(CCNC(=O)c3cn(C)c(=O)cc3)co2)cc1,338.14992,[M+H]+,20.0,test,Cc1ccc(-c2nc(CCNC(=O)c3ccc(=O)n(C)c3)co2)cc1 +533485,Cc1ccc(-c2nc(CCNC(=O)c3cn(C)c(=O)cc3)co2)cc1,338.14992,[M+H]+,20.0,test,Cc1ccc(-c2nc(CCNC(=O)c3ccc(=O)n(C)c3)co2)cc1 +533486,Cc1ccc(-c2nc(CCNC(=O)c3cn(C)c(=O)cc3)co2)cc1,338.14992,[M+H]+,60.0,test,Cc1ccc(-c2nc(CCNC(=O)c3ccc(=O)n(C)c3)co2)cc1 +533487,Cc1ccc(-c2nc(CCNC(=O)c3cn(C)c(=O)cc3)co2)cc1,338.14992,[M+H]+,30.0,test,Cc1ccc(-c2nc(CCNC(=O)c3ccc(=O)n(C)c3)co2)cc1 +533488,Cc1ccc(-c2nc(CCNC(=O)c3cn(C)c(=O)cc3)co2)cc1,338.14992,[M+H]+,20.0,test,Cc1ccc(-c2nc(CCNC(=O)c3ccc(=O)n(C)c3)co2)cc1 +533489,Cc1ccc(-c2nc(CCNC(=O)c3cn(C)c(=O)cc3)co2)cc1,338.14992,[M+H]+,60.0,test,Cc1ccc(-c2nc(CCNC(=O)c3ccc(=O)n(C)c3)co2)cc1 +533490,Cc1ccc(-c2nc(CCNC(=O)c3cn(C)c(=O)cc3)co2)cc1,338.14992,[M+H]+,30.0,test,Cc1ccc(-c2nc(CCNC(=O)c3ccc(=O)n(C)c3)co2)cc1 +533491,Cc1ccc(-c2nc(CCNC(=O)c3cn(C)c(=O)cc3)co2)cc1,338.14992,[M+H]+,20.0,test,Cc1ccc(-c2nc(CCNC(=O)c3ccc(=O)n(C)c3)co2)cc1 +533492,COCc1cc(C(=O)N(C)Cc2nc(=O)c3ccccc3[nH]2)ccc1,338.14992,[M+H]+,20.0,test,COCc1cccc(C(=O)N(C)Cc2nc(=O)c3ccccc3[nH]2)c1 +533493,COCc1cc(C(=O)N(C)Cc2nc(=O)c3ccccc3[nH]2)ccc1,338.14992,[M+H]+,20.0,test,COCc1cccc(C(=O)N(C)Cc2nc(=O)c3ccccc3[nH]2)c1 +533494,COCc1cc(C(=O)N(C)Cc2nc(=O)c3ccccc3[nH]2)ccc1,338.14992,[M+H]+,60.0,test,COCc1cccc(C(=O)N(C)Cc2nc(=O)c3ccccc3[nH]2)c1 +533495,COCc1cc(C(=O)N(C)Cc2nc(=O)c3ccccc3[nH]2)ccc1,338.14992,[M+H]+,30.0,test,COCc1cccc(C(=O)N(C)Cc2nc(=O)c3ccccc3[nH]2)c1 +533496,COCc1cc(C(=O)N(C)Cc2nc(=O)c3ccccc3[nH]2)ccc1,338.14992,[M+H]+,20.0,test,COCc1cccc(C(=O)N(C)Cc2nc(=O)c3ccccc3[nH]2)c1 +533497,COCc1cc(C(=O)N(C)Cc2nc(=O)c3ccccc3[nH]2)ccc1,338.14992,[M+H]+,60.0,test,COCc1cccc(C(=O)N(C)Cc2nc(=O)c3ccccc3[nH]2)c1 +533498,COCc1cc(C(=O)N(C)Cc2nc(=O)c3ccccc3[nH]2)ccc1,338.14992,[M+H]+,30.0,test,COCc1cccc(C(=O)N(C)Cc2nc(=O)c3ccccc3[nH]2)c1 +533499,COCc1cc(C(=O)N(C)Cc2nc(=O)c3ccccc3[nH]2)ccc1,338.14992,[M+H]+,20.0,test,COCc1cccc(C(=O)N(C)Cc2nc(=O)c3ccccc3[nH]2)c1 +533500,CC(C)n1nccc1-c1c(COc2cccc(O)c2C=O)cccn1,338.14992,[M+H]+,20.0,test,CC(C)n1nccc1-c1ncccc1COc1cccc(O)c1C=O +533501,CC(C)n1nccc1-c1c(COc2cccc(O)c2C=O)cccn1,338.14992,[M+H]+,20.0,test,CC(C)n1nccc1-c1ncccc1COc1cccc(O)c1C=O +533502,CC(C)n1nccc1-c1c(COc2cccc(O)c2C=O)cccn1,338.14992,[M+H]+,60.0,test,CC(C)n1nccc1-c1ncccc1COc1cccc(O)c1C=O +533503,CC(C)n1nccc1-c1c(COc2cccc(O)c2C=O)cccn1,338.14992,[M+H]+,30.0,test,CC(C)n1nccc1-c1ncccc1COc1cccc(O)c1C=O +533504,CC(C)n1nccc1-c1c(COc2cccc(O)c2C=O)cccn1,338.14992,[M+H]+,20.0,test,CC(C)n1nccc1-c1ncccc1COc1cccc(O)c1C=O +533505,CC(=O)N1N=C(c2ccc(N)cc2)c2cc3c(cc2C[C@H]1C)OCO3,338.14992,[M+H]+,20.0,test,CC(=O)N1N=C(c2ccc(N)cc2)c2cc3c(cc2C[C@H]1C)OCO3 +533506,CC(=O)N1N=C(c2ccc(N)cc2)c2cc3c(cc2C[C@H]1C)OCO3,338.14992,[M+H]+,20.0,test,CC(=O)N1N=C(c2ccc(N)cc2)c2cc3c(cc2C[C@H]1C)OCO3 +533507,CC(=O)N1N=C(c2ccc(N)cc2)c2cc3c(cc2C[C@H]1C)OCO3,338.14992,[M+H]+,60.0,test,CC(=O)N1N=C(c2ccc(N)cc2)c2cc3c(cc2C[C@H]1C)OCO3 +533508,CC(=O)N1N=C(c2ccc(N)cc2)c2cc3c(cc2C[C@H]1C)OCO3,338.14992,[M+H]+,20.0,test,CC(=O)N1N=C(c2ccc(N)cc2)c2cc3c(cc2C[C@H]1C)OCO3 +533509,CC(=O)N1N=C(c2ccc(N)cc2)c2cc3c(cc2C[C@H]1C)OCO3,338.14992,[M+H]+,45.0,test,CC(=O)N1N=C(c2ccc(N)cc2)c2cc3c(cc2C[C@H]1C)OCO3 +533510,CC(=O)N1N=C(c2ccc(N)cc2)c2cc3c(cc2C[C@H]1C)OCO3,338.14992,[M+H]+,60.0,test,CC(=O)N1N=C(c2ccc(N)cc2)c2cc3c(cc2C[C@H]1C)OCO3 +533511,CC(=O)N1N=C(c2ccc(N)cc2)c2cc3c(cc2C[C@H]1C)OCO3,338.14992,[M+H]+,20.0,test,CC(=O)N1N=C(c2ccc(N)cc2)c2cc3c(cc2C[C@H]1C)OCO3 +533512,CC(=O)N1N=C(c2ccc(N)cc2)c2cc3c(cc2C[C@H]1C)OCO3,338.14992,[M+H]+,45.0,test,CC(=O)N1N=C(c2ccc(N)cc2)c2cc3c(cc2C[C@H]1C)OCO3 +533513,CC(C)n1nccc1-c1c(COc2cccc(O)c2C=O)cccn1,338.14992,[M+H]+,20.0,test,CC(C)n1nccc1-c1ncccc1COc1cccc(O)c1C=O +533514,CC(C)n1nccc1-c1c(COc2cccc(O)c2C=O)cccn1,338.14992,[M+H]+,20.0,test,CC(C)n1nccc1-c1ncccc1COc1cccc(O)c1C=O +533515,CC(C)n1nccc1-c1c(COc2cccc(O)c2C=O)cccn1,338.14992,[M+H]+,30.0,test,CC(C)n1nccc1-c1ncccc1COc1cccc(O)c1C=O +533516,CC(C)n1nccc1-c1c(COc2cccc(O)c2C=O)cccn1,338.14992,[M+H]+,60.0,test,CC(C)n1nccc1-c1ncccc1COc1cccc(O)c1C=O +533517,CC(C)n1nccc1-c1c(COc2cccc(O)c2C=O)cccn1,338.14992,[M+H]+,15.0,test,CC(C)n1nccc1-c1ncccc1COc1cccc(O)c1C=O +533518,CC(C)n1nccc1-c1c(COc2cccc(O)c2C=O)cccn1,338.14992,[M+H]+,20.0,test,CC(C)n1nccc1-c1ncccc1COc1cccc(O)c1C=O +533519,CC(C)n1nccc1-c1c(COc2cccc(O)c2C=O)cccn1,338.14992,[M+H]+,60.0,test,CC(C)n1nccc1-c1ncccc1COc1cccc(O)c1C=O +533520,CC(C)n1nccc1-c1c(COc2cccc(O)c2C=O)cccn1,338.14992,[M+H]+,20.0,test,CC(C)n1nccc1-c1ncccc1COc1cccc(O)c1C=O +533521,O=C(Cc1n[nH]c(=O)c2ccccc12)N[C@H](CO)Cc1ccccc1,336.13537,[M-H]-,30.0,test,O=C(Cc1n[nH]c(=O)c2ccccc12)N[C@H](CO)Cc1ccccc1 +533522,O=C(Cc1n[nH]c(=O)c2ccccc12)N[C@H](CO)Cc1ccccc1,336.13537,[M-H]-,30.0,test,O=C(Cc1n[nH]c(=O)c2ccccc12)N[C@H](CO)Cc1ccccc1 +533523,O=C(Cc1n[nH]c(=O)c2ccccc12)N[C@H](CO)Cc1ccccc1,336.13537,[M-H]-,20.0,test,O=C(Cc1n[nH]c(=O)c2ccccc12)N[C@H](CO)Cc1ccccc1 +533524,O=C(Cc1n[nH]c(=O)c2ccccc12)N[C@H](CO)Cc1ccccc1,336.13537,[M-H]-,60.0,test,O=C(Cc1n[nH]c(=O)c2ccccc12)N[C@H](CO)Cc1ccccc1 +533525,O=C(Cc1n[nH]c(=O)c2ccccc12)N[C@H](CO)Cc1ccccc1,336.13537,[M-H]-,30.0,test,O=C(Cc1n[nH]c(=O)c2ccccc12)N[C@H](CO)Cc1ccccc1 +533526,O=C(Cc1n[nH]c(=O)c2ccccc12)N[C@H](CO)Cc1ccccc1,338.14992,[M+H]+,20.0,test,O=C(Cc1n[nH]c(=O)c2ccccc12)N[C@H](CO)Cc1ccccc1 +533527,O=C(Cc1n[nH]c(=O)c2ccccc12)N[C@H](CO)Cc1ccccc1,338.14992,[M+H]+,20.0,test,O=C(Cc1n[nH]c(=O)c2ccccc12)N[C@H](CO)Cc1ccccc1 +533528,O=C(Cc1n[nH]c(=O)c2ccccc12)N[C@H](CO)Cc1ccccc1,338.14992,[M+H]+,60.0,test,O=C(Cc1n[nH]c(=O)c2ccccc12)N[C@H](CO)Cc1ccccc1 +533529,O=C(Cc1n[nH]c(=O)c2ccccc12)N[C@H](CO)Cc1ccccc1,338.14992,[M+H]+,30.0,test,O=C(Cc1n[nH]c(=O)c2ccccc12)N[C@H](CO)Cc1ccccc1 +533530,O=C(Cc1n[nH]c(=O)c2ccccc12)N[C@H](CO)Cc1ccccc1,338.14992,[M+H]+,20.0,test,O=C(Cc1n[nH]c(=O)c2ccccc12)N[C@H](CO)Cc1ccccc1 +533531,CCOc1ccc(NC(=O)NCc2ccnc(-c3ccco3)c2)cc1,336.13537,[M-H]-,20.0,test,CCOc1ccc(NC(=O)NCc2ccnc(-c3ccco3)c2)cc1 +533532,CCOc1ccc(NC(=O)NCc2ccnc(-c3ccco3)c2)cc1,336.13537,[M-H]-,20.0,test,CCOc1ccc(NC(=O)NCc2ccnc(-c3ccco3)c2)cc1 +533533,CCOc1ccc(NC(=O)NCc2ccnc(-c3ccco3)c2)cc1,336.13537,[M-H]-,60.0,test,CCOc1ccc(NC(=O)NCc2ccnc(-c3ccco3)c2)cc1 +533534,CCOc1ccc(NC(=O)NCc2ccnc(-c3ccco3)c2)cc1,336.13537,[M-H]-,15.0,test,CCOc1ccc(NC(=O)NCc2ccnc(-c3ccco3)c2)cc1 +533535,CCOc1ccc(NC(=O)NCc2ccnc(-c3ccco3)c2)cc1,336.13537,[M-H]-,20.0,test,CCOc1ccc(NC(=O)NCc2ccnc(-c3ccco3)c2)cc1 +533536,CCOc1ccc(NC(=O)NCc2ccnc(-c3ccco3)c2)cc1,382.14084,[M+FA]-,20.0,test,CCOc1ccc(NC(=O)NCc2ccnc(-c3ccco3)c2)cc1 +533537,CCOc1ccc(NC(=O)NCc2ccnc(-c3ccco3)c2)cc1,382.14084,[M+FA]-,20.0,test,CCOc1ccc(NC(=O)NCc2ccnc(-c3ccco3)c2)cc1 +533538,CCOc1ccc(NC(=O)NCc2ccnc(-c3ccco3)c2)cc1,382.14084,[M+FA]-,60.0,test,CCOc1ccc(NC(=O)NCc2ccnc(-c3ccco3)c2)cc1 +533539,CCOc1ccc(NC(=O)NCc2ccnc(-c3ccco3)c2)cc1,382.14084,[M+FA]-,15.0,test,CCOc1ccc(NC(=O)NCc2ccnc(-c3ccco3)c2)cc1 +533540,CCOc1ccc(NC(=O)NCc2ccnc(-c3ccco3)c2)cc1,382.14084,[M+FA]-,20.0,test,CCOc1ccc(NC(=O)NCc2ccnc(-c3ccco3)c2)cc1 +533541,CCOc1ccc(NC(=O)NCc2ccnc(-c3ccco3)c2)cc1,382.14084,[M+FA]-,20.0,test,CCOc1ccc(NC(=O)NCc2ccnc(-c3ccco3)c2)cc1 +533542,CCOc1ccc(NC(=O)NCc2ccnc(-c3ccco3)c2)cc1,382.14084,[M+FA]-,15.0,test,CCOc1ccc(NC(=O)NCc2ccnc(-c3ccco3)c2)cc1 +533543,CCOc1ccc(NC(=O)NCc2ccnc(-c3ccco3)c2)cc1,382.14084,[M+FA]-,60.0,test,CCOc1ccc(NC(=O)NCc2ccnc(-c3ccco3)c2)cc1 +533544,Cc1ccccc1C(=O)Nc1ccc(C(=O)NNC(=O)C2CC2)cc1,336.13537,[M-H]-,20.0,test,Cc1ccccc1C(=O)Nc1ccc(C(=O)NNC(=O)C2CC2)cc1 +533545,Cc1ccccc1C(=O)Nc1ccc(C(=O)NNC(=O)C2CC2)cc1,336.13537,[M-H]-,20.0,test,Cc1ccccc1C(=O)Nc1ccc(C(=O)NNC(=O)C2CC2)cc1 +533546,Cc1ccccc1C(=O)Nc1ccc(C(=O)NNC(=O)C2CC2)cc1,336.13537,[M-H]-,45.0,test,Cc1ccccc1C(=O)Nc1ccc(C(=O)NNC(=O)C2CC2)cc1 +533547,Cc1ccccc1C(=O)Nc1ccc(C(=O)NNC(=O)C2CC2)cc1,336.13537,[M-H]-,60.0,test,Cc1ccccc1C(=O)Nc1ccc(C(=O)NNC(=O)C2CC2)cc1 +533548,Cc1ccccc1C(=O)Nc1ccc(C(=O)NNC(=O)C2CC2)cc1,336.13537,[M-H]-,20.0,test,Cc1ccccc1C(=O)Nc1ccc(C(=O)NNC(=O)C2CC2)cc1 +533549,Cc1ccccc1C(=O)Nc1ccc(C(=O)NNC(=O)C2CC2)cc1,336.13537,[M-H]-,45.0,test,Cc1ccccc1C(=O)Nc1ccc(C(=O)NNC(=O)C2CC2)cc1 +533550,Cc1ccccc1C(=O)Nc1ccc(C(=O)NNC(=O)C2CC2)cc1,336.13537,[M-H]-,20.0,test,Cc1ccccc1C(=O)Nc1ccc(C(=O)NNC(=O)C2CC2)cc1 +533551,Cc1ccccc1C(=O)Nc1ccc(C(=O)NNC(=O)C2CC2)cc1,336.13537,[M-H]-,60.0,test,Cc1ccccc1C(=O)Nc1ccc(C(=O)NNC(=O)C2CC2)cc1 +533552,Cc1ccc2c(Nc3ccc(O)cc3)c(C(=O)OC(C)C)cnc2n1,336.13537,[M-H]-,20.0,test,Cc1ccc2c(Nc3ccc(O)cc3)c(C(=O)OC(C)C)cnc2n1 +533553,Cc1ccc2c(Nc3ccc(O)cc3)c(C(=O)OC(C)C)cnc2n1,336.13537,[M-H]-,20.0,test,Cc1ccc2c(Nc3ccc(O)cc3)c(C(=O)OC(C)C)cnc2n1 +533554,Cc1ccc2c(Nc3ccc(O)cc3)c(C(=O)OC(C)C)cnc2n1,336.13537,[M-H]-,45.0,test,Cc1ccc2c(Nc3ccc(O)cc3)c(C(=O)OC(C)C)cnc2n1 +533555,Cc1ccc2c(Nc3ccc(O)cc3)c(C(=O)OC(C)C)cnc2n1,336.13537,[M-H]-,60.0,test,Cc1ccc2c(Nc3ccc(O)cc3)c(C(=O)OC(C)C)cnc2n1 +533556,Cc1ccc2c(Nc3ccc(O)cc3)c(C(=O)OC(C)C)cnc2n1,336.13537,[M-H]-,20.0,test,Cc1ccc2c(Nc3ccc(O)cc3)c(C(=O)OC(C)C)cnc2n1 +533557,Cc1ccc2c(Nc3ccc(O)cc3)c(C(=O)OC(C)C)cnc2n1,336.13537,[M-H]-,45.0,test,Cc1ccc2c(Nc3ccc(O)cc3)c(C(=O)OC(C)C)cnc2n1 +533558,Cc1ccc2c(Nc3ccc(O)cc3)c(C(=O)OC(C)C)cnc2n1,336.13537,[M-H]-,60.0,test,Cc1ccc2c(Nc3ccc(O)cc3)c(C(=O)OC(C)C)cnc2n1 +533559,Cc1ccc2c(Nc3ccc(O)cc3)c(C(=O)OC(C)C)cnc2n1,336.13537,[M-H]-,20.0,test,Cc1ccc2c(Nc3ccc(O)cc3)c(C(=O)OC(C)C)cnc2n1 +533560,Cc1noc(C)c1CC(=O)NCc1cccnc1Oc1ccccc1,336.13537,[M-H]-,20.0,test,Cc1noc(C)c1CC(=O)NCc1cccnc1Oc1ccccc1 +533561,Cc1noc(C)c1CC(=O)NCc1cccnc1Oc1ccccc1,336.13537,[M-H]-,20.0,test,Cc1noc(C)c1CC(=O)NCc1cccnc1Oc1ccccc1 +533562,Cc1noc(C)c1CC(=O)NCc1cccnc1Oc1ccccc1,336.13537,[M-H]-,60.0,test,Cc1noc(C)c1CC(=O)NCc1cccnc1Oc1ccccc1 +533563,Cc1noc(C)c1CC(=O)NCc1cccnc1Oc1ccccc1,336.13537,[M-H]-,30.0,test,Cc1noc(C)c1CC(=O)NCc1cccnc1Oc1ccccc1 +533564,Cc1noc(C)c1CC(=O)NCc1cccnc1Oc1ccccc1,336.13537,[M-H]-,20.0,test,Cc1noc(C)c1CC(=O)NCc1cccnc1Oc1ccccc1 +533565,Cc1noc(C)c1CC(=O)NCc1cccnc1Oc1ccccc1,372.11204,[M+Cl]-,20.0,test,Cc1noc(C)c1CC(=O)NCc1cccnc1Oc1ccccc1 +533566,Cc1noc(C)c1CC(=O)NCc1cccnc1Oc1ccccc1,372.11204,[M+Cl]-,15.0,test,Cc1noc(C)c1CC(=O)NCc1cccnc1Oc1ccccc1 +533567,Cc1noc(C)c1CC(=O)NCc1cccnc1Oc1ccccc1,382.14084,[M+FA]-,20.0,test,Cc1noc(C)c1CC(=O)NCc1cccnc1Oc1ccccc1 +533568,Cc1noc(C)c1CC(=O)NCc1cccnc1Oc1ccccc1,382.14084,[M+FA]-,20.0,test,Cc1noc(C)c1CC(=O)NCc1cccnc1Oc1ccccc1 +533569,Cc1noc(C)c1CC(=O)NCc1cccnc1Oc1ccccc1,382.14084,[M+FA]-,60.0,test,Cc1noc(C)c1CC(=O)NCc1cccnc1Oc1ccccc1 +533570,Cc1noc(C)c1CC(=O)NCc1cccnc1Oc1ccccc1,382.14084,[M+FA]-,15.0,test,Cc1noc(C)c1CC(=O)NCc1cccnc1Oc1ccccc1 +533571,Cc1noc(C)c1CC(=O)NCc1cccnc1Oc1ccccc1,382.14084,[M+FA]-,20.0,test,Cc1noc(C)c1CC(=O)NCc1cccnc1Oc1ccccc1 +533572,Cc1noc(C)c1CC(=O)NCc1cccnc1Oc1ccccc1,382.14084,[M+FA]-,20.0,test,Cc1noc(C)c1CC(=O)NCc1cccnc1Oc1ccccc1 +533573,Cc1noc(C)c1CC(=O)NCc1cccnc1Oc1ccccc1,382.14084,[M+FA]-,15.0,test,Cc1noc(C)c1CC(=O)NCc1cccnc1Oc1ccccc1 +533574,Cc1noc(C)c1CC(=O)NCc1cccnc1Oc1ccccc1,382.14084,[M+FA]-,60.0,test,Cc1noc(C)c1CC(=O)NCc1cccnc1Oc1ccccc1 +533575,CC/C(=N/NC(=O)c1c(-c2ccccc2)noc1C)c1ccc(C)o1,336.13537,[M-H]-,20.0,test,CC/C(=N/NC(=O)c1c(-c2ccccc2)noc1C)c1ccc(C)o1 +533576,CC/C(=N/NC(=O)c1c(-c2ccccc2)noc1C)c1ccc(C)o1,336.13537,[M-H]-,20.0,test,CC/C(=N/NC(=O)c1c(-c2ccccc2)noc1C)c1ccc(C)o1 +533577,CC/C(=N/NC(=O)c1c(-c2ccccc2)noc1C)c1ccc(C)o1,336.13537,[M-H]-,60.0,test,CC/C(=N/NC(=O)c1c(-c2ccccc2)noc1C)c1ccc(C)o1 +533578,CC/C(=N/NC(=O)c1c(-c2ccccc2)noc1C)c1ccc(C)o1,336.13537,[M-H]-,30.0,test,CC/C(=N/NC(=O)c1c(-c2ccccc2)noc1C)c1ccc(C)o1 +533579,CC/C(=N/NC(=O)c1c(-c2ccccc2)noc1C)c1ccc(C)o1,336.13537,[M-H]-,20.0,test,CC/C(=N/NC(=O)c1c(-c2ccccc2)noc1C)c1ccc(C)o1 +533580,Cc1ccc(C(=O)NCCCNc2cc(=O)oc3ccccc23)cn1,336.13537,[M-H]-,20.0,test,Cc1ccc(C(=O)NCCCNc2cc(=O)oc3ccccc23)cn1 +533581,Cc1ccc(C(=O)NCCCNc2cc(=O)oc3ccccc23)cn1,336.13537,[M-H]-,20.0,test,Cc1ccc(C(=O)NCCCNc2cc(=O)oc3ccccc23)cn1 +533582,Cc1ccc(C(=O)NCCCNc2cc(=O)oc3ccccc23)cn1,336.13537,[M-H]-,45.0,test,Cc1ccc(C(=O)NCCCNc2cc(=O)oc3ccccc23)cn1 +533583,Cc1ccc(C(=O)NCCCNc2cc(=O)oc3ccccc23)cn1,336.13537,[M-H]-,60.0,test,Cc1ccc(C(=O)NCCCNc2cc(=O)oc3ccccc23)cn1 +533584,Cc1ccc(C(=O)NCCCNc2cc(=O)oc3ccccc23)cn1,336.13537,[M-H]-,20.0,test,Cc1ccc(C(=O)NCCCNc2cc(=O)oc3ccccc23)cn1 +533585,Cc1ccc(C(=O)NCCCNc2cc(=O)oc3ccccc23)cn1,336.13537,[M-H]-,45.0,test,Cc1ccc(C(=O)NCCCNc2cc(=O)oc3ccccc23)cn1 +533586,Cc1ccc(C(=O)NCCCNc2cc(=O)oc3ccccc23)cn1,336.13537,[M-H]-,20.0,test,Cc1ccc(C(=O)NCCCNc2cc(=O)oc3ccccc23)cn1 +533587,Cc1ccc(C(=O)NCCCNc2cc(=O)oc3ccccc23)cn1,336.13537,[M-H]-,60.0,test,Cc1ccc(C(=O)NCCCNc2cc(=O)oc3ccccc23)cn1 +533588,Cc1ccc(C(=O)NCCCNc2cc(=O)oc3ccccc23)cn1,372.11204,[M+Cl]-,20.0,test,Cc1ccc(C(=O)NCCCNc2cc(=O)oc3ccccc23)cn1 +533589,Cc1ccc(C(=O)NCCCNc2cc(=O)oc3ccccc23)cn1,372.11204,[M+Cl]-,20.0,test,Cc1ccc(C(=O)NCCCNc2cc(=O)oc3ccccc23)cn1 +533590,Cc1ccc(C(=O)NCCCNc2cc(=O)oc3ccccc23)cn1,372.11204,[M+Cl]-,30.0,test,Cc1ccc(C(=O)NCCCNc2cc(=O)oc3ccccc23)cn1 +533591,Cc1ccc(C(=O)NCCCNc2cc(=O)oc3ccccc23)cn1,372.11204,[M+Cl]-,60.0,test,Cc1ccc(C(=O)NCCCNc2cc(=O)oc3ccccc23)cn1 +533592,Cc1ccc(C(=O)NCCCNc2cc(=O)oc3ccccc23)cn1,372.11204,[M+Cl]-,15.0,test,Cc1ccc(C(=O)NCCCNc2cc(=O)oc3ccccc23)cn1 +533593,Cc1ccc(C(=O)NCCCNc2cc(=O)oc3ccccc23)cn1,372.11204,[M+Cl]-,20.0,test,Cc1ccc(C(=O)NCCCNc2cc(=O)oc3ccccc23)cn1 +533594,Cc1ccc(C(=O)NCCCNc2cc(=O)oc3ccccc23)cn1,372.11204,[M+Cl]-,20.0,test,Cc1ccc(C(=O)NCCCNc2cc(=O)oc3ccccc23)cn1 +533595,Cc1ccc(C(=O)NCCCNc2cc(=O)oc3ccccc23)cn1,372.11204,[M+Cl]-,60.0,test,Cc1ccc(C(=O)NCCCNc2cc(=O)oc3ccccc23)cn1 +533596,Cc1ccc(C(=O)NCCCNc2cc(=O)oc3ccccc23)cn1,382.14084,[M+FA]-,20.0,test,Cc1ccc(C(=O)NCCCNc2cc(=O)oc3ccccc23)cn1 +533597,Cc1ccc(C(=O)NCCCNc2cc(=O)oc3ccccc23)cn1,382.14084,[M+FA]-,20.0,test,Cc1ccc(C(=O)NCCCNc2cc(=O)oc3ccccc23)cn1 +533598,Cc1ccc(C(=O)NCCCNc2cc(=O)oc3ccccc23)cn1,382.14084,[M+FA]-,60.0,test,Cc1ccc(C(=O)NCCCNc2cc(=O)oc3ccccc23)cn1 +533599,Cc1ccc(C(=O)NCCCNc2cc(=O)oc3ccccc23)cn1,382.14084,[M+FA]-,15.0,test,Cc1ccc(C(=O)NCCCNc2cc(=O)oc3ccccc23)cn1 +533600,Cc1ccc(C(=O)NCCCNc2cc(=O)oc3ccccc23)cn1,382.14084,[M+FA]-,20.0,test,Cc1ccc(C(=O)NCCCNc2cc(=O)oc3ccccc23)cn1 +533601,CCc1nnc(-c2cccc(OCC(=O)Nc3ccccc3C)c2)o1,336.13537,[M-H]-,20.0,test,CCc1nnc(-c2cccc(OCC(=O)Nc3ccccc3C)c2)o1 +533602,CCc1nnc(-c2cccc(OCC(=O)Nc3ccccc3C)c2)o1,336.13537,[M-H]-,20.0,test,CCc1nnc(-c2cccc(OCC(=O)Nc3ccccc3C)c2)o1 +533603,CCc1nnc(-c2cccc(OCC(=O)Nc3ccccc3C)c2)o1,336.13537,[M-H]-,60.0,test,CCc1nnc(-c2cccc(OCC(=O)Nc3ccccc3C)c2)o1 +533604,CCc1nnc(-c2cccc(OCC(=O)Nc3ccccc3C)c2)o1,336.13537,[M-H]-,30.0,test,CCc1nnc(-c2cccc(OCC(=O)Nc3ccccc3C)c2)o1 +533605,CCc1nnc(-c2cccc(OCC(=O)Nc3ccccc3C)c2)o1,336.13537,[M-H]-,20.0,test,CCc1nnc(-c2cccc(OCC(=O)Nc3ccccc3C)c2)o1 +533606,COc1ccc(C(=O)Nc2nnc(Cc3ccc(C)cc3C)o2)cc1,336.13537,[M-H]-,20.0,test,COc1ccc(C(=O)Nc2nnc(Cc3ccc(C)cc3C)o2)cc1 +533607,COc1ccc(C(=O)Nc2nnc(Cc3ccc(C)cc3C)o2)cc1,336.13537,[M-H]-,20.0,test,COc1ccc(C(=O)Nc2nnc(Cc3ccc(C)cc3C)o2)cc1 +533608,COc1ccc(C(=O)Nc2nnc(Cc3ccc(C)cc3C)o2)cc1,336.13537,[M-H]-,60.0,test,COc1ccc(C(=O)Nc2nnc(Cc3ccc(C)cc3C)o2)cc1 +533609,COc1ccc(C(=O)Nc2nnc(Cc3ccc(C)cc3C)o2)cc1,336.13537,[M-H]-,30.0,test,COc1ccc(C(=O)Nc2nnc(Cc3ccc(C)cc3C)o2)cc1 +533610,COc1ccc(C(=O)Nc2nnc(Cc3ccc(C)cc3C)o2)cc1,336.13537,[M-H]-,20.0,test,COc1ccc(C(=O)Nc2nnc(Cc3ccc(C)cc3C)o2)cc1 +533611,CCOc1ccccc1NC(=O)NCc1ccc(-c2ccco2)nc1,382.14084,[M+FA]-,20.0,test,CCOc1ccccc1NC(=O)NCc1ccc(-c2ccco2)nc1 +533612,CCOc1ccccc1NC(=O)NCc1ccc(-c2ccco2)nc1,382.14084,[M+FA]-,20.0,test,CCOc1ccccc1NC(=O)NCc1ccc(-c2ccco2)nc1 +533613,CCOc1ccccc1NC(=O)NCc1ccc(-c2ccco2)nc1,382.14084,[M+FA]-,60.0,test,CCOc1ccccc1NC(=O)NCc1ccc(-c2ccco2)nc1 +533614,CCOc1ccccc1NC(=O)NCc1ccc(-c2ccco2)nc1,382.14084,[M+FA]-,15.0,test,CCOc1ccccc1NC(=O)NCc1ccc(-c2ccco2)nc1 +533615,CCOc1ccccc1NC(=O)NCc1ccc(-c2ccco2)nc1,382.14084,[M+FA]-,20.0,test,CCOc1ccccc1NC(=O)NCc1ccc(-c2ccco2)nc1 +533616,Cc1noc(C)c1CC(=O)NCc1cccnc1Oc1ccccc1,338.14992,[M+H]+,20.0,test,Cc1noc(C)c1CC(=O)NCc1cccnc1Oc1ccccc1 +533617,Cc1noc(C)c1CC(=O)NCc1cccnc1Oc1ccccc1,338.14992,[M+H]+,20.0,test,Cc1noc(C)c1CC(=O)NCc1cccnc1Oc1ccccc1 +533618,Cc1noc(C)c1CC(=O)NCc1cccnc1Oc1ccccc1,338.14992,[M+H]+,60.0,test,Cc1noc(C)c1CC(=O)NCc1cccnc1Oc1ccccc1 +533619,Cc1noc(C)c1CC(=O)NCc1cccnc1Oc1ccccc1,338.14992,[M+H]+,30.0,test,Cc1noc(C)c1CC(=O)NCc1cccnc1Oc1ccccc1 +533620,Cc1noc(C)c1CC(=O)NCc1cccnc1Oc1ccccc1,338.14992,[M+H]+,20.0,test,Cc1noc(C)c1CC(=O)NCc1cccnc1Oc1ccccc1 +533621,Cc1noc(C)c1CC(=O)NCc1cccnc1Oc1ccccc1,338.14992,[M+H]+,30.0,test,Cc1noc(C)c1CC(=O)NCc1cccnc1Oc1ccccc1 +533622,Cc1noc(C)c1CC(=O)NCc1cccnc1Oc1ccccc1,338.14992,[M+H]+,60.0,test,Cc1noc(C)c1CC(=O)NCc1cccnc1Oc1ccccc1 +533623,Cc1noc(C)c1CC(=O)NCc1cccnc1Oc1ccccc1,338.14992,[M+H]+,20.0,test,Cc1noc(C)c1CC(=O)NCc1cccnc1Oc1ccccc1 +533624,CN(Cc1cccnc1Oc1ccccc1)C(=O)NCc1ccco1,338.14992,[M+H]+,20.0,test,CN(Cc1cccnc1Oc1ccccc1)C(=O)NCc1ccco1 +533625,CN(Cc1cccnc1Oc1ccccc1)C(=O)NCc1ccco1,338.14992,[M+H]+,20.0,test,CN(Cc1cccnc1Oc1ccccc1)C(=O)NCc1ccco1 +533626,CN(Cc1cccnc1Oc1ccccc1)C(=O)NCc1ccco1,338.14992,[M+H]+,60.0,test,CN(Cc1cccnc1Oc1ccccc1)C(=O)NCc1ccco1 +533627,CN(Cc1cccnc1Oc1ccccc1)C(=O)NCc1ccco1,338.14992,[M+H]+,30.0,test,CN(Cc1cccnc1Oc1ccccc1)C(=O)NCc1ccco1 +533628,CN(Cc1cccnc1Oc1ccccc1)C(=O)NCc1ccco1,338.14992,[M+H]+,20.0,test,CN(Cc1cccnc1Oc1ccccc1)C(=O)NCc1ccco1 +533629,CN(Cc1cccnc1Oc1ccccc1)C(=O)NCc1ccco1,338.14992,[M+H]+,30.0,test,CN(Cc1cccnc1Oc1ccccc1)C(=O)NCc1ccco1 +533630,CN(Cc1cccnc1Oc1ccccc1)C(=O)NCc1ccco1,338.14992,[M+H]+,20.0,test,CN(Cc1cccnc1Oc1ccccc1)C(=O)NCc1ccco1 +533631,CN(Cc1cccnc1Oc1ccccc1)C(=O)NCc1ccco1,338.14992,[M+H]+,60.0,test,CN(Cc1cccnc1Oc1ccccc1)C(=O)NCc1ccco1 +533632,CC/C(=N/NC(=O)c1c(-c2ccccc2)noc1C)c1ccc(C)o1,338.14992,[M+H]+,20.0,test,CC/C(=N/NC(=O)c1c(-c2ccccc2)noc1C)c1ccc(C)o1 +533633,CC/C(=N/NC(=O)c1c(-c2ccccc2)noc1C)c1ccc(C)o1,338.14992,[M+H]+,20.0,test,CC/C(=N/NC(=O)c1c(-c2ccccc2)noc1C)c1ccc(C)o1 +533634,CC/C(=N/NC(=O)c1c(-c2ccccc2)noc1C)c1ccc(C)o1,338.14992,[M+H]+,60.0,test,CC/C(=N/NC(=O)c1c(-c2ccccc2)noc1C)c1ccc(C)o1 +533635,CC/C(=N/NC(=O)c1c(-c2ccccc2)noc1C)c1ccc(C)o1,338.14992,[M+H]+,30.0,test,CC/C(=N/NC(=O)c1c(-c2ccccc2)noc1C)c1ccc(C)o1 +533636,CC/C(=N/NC(=O)c1c(-c2ccccc2)noc1C)c1ccc(C)o1,338.14992,[M+H]+,20.0,test,CC/C(=N/NC(=O)c1c(-c2ccccc2)noc1C)c1ccc(C)o1 +533637,CC/C(=N/NC(=O)c1c(-c2ccccc2)noc1C)c1ccc(C)o1,338.14992,[M+H]+,30.0,test,CC/C(=N/NC(=O)c1c(-c2ccccc2)noc1C)c1ccc(C)o1 +533638,CC/C(=N/NC(=O)c1c(-c2ccccc2)noc1C)c1ccc(C)o1,338.14992,[M+H]+,20.0,test,CC/C(=N/NC(=O)c1c(-c2ccccc2)noc1C)c1ccc(C)o1 +533639,CC/C(=N/NC(=O)c1c(-c2ccccc2)noc1C)c1ccc(C)o1,338.14992,[M+H]+,60.0,test,CC/C(=N/NC(=O)c1c(-c2ccccc2)noc1C)c1ccc(C)o1 +533640,CC/C(=N/NC(=O)c1c(-c2ccccc2)noc1C)c1ccc(C)o1,360.13186,[M+Na]+,20.0,test,CC/C(=N/NC(=O)c1c(-c2ccccc2)noc1C)c1ccc(C)o1 +533641,CC/C(=N/NC(=O)c1c(-c2ccccc2)noc1C)c1ccc(C)o1,360.13186,[M+Na]+,60.0,test,CC/C(=N/NC(=O)c1c(-c2ccccc2)noc1C)c1ccc(C)o1 +533642,CC/C(=N/NC(=O)c1c(-c2ccccc2)noc1C)c1ccc(C)o1,360.13186,[M+Na]+,30.0,test,CC/C(=N/NC(=O)c1c(-c2ccccc2)noc1C)c1ccc(C)o1 +533643,CC/C(=N/NC(=O)c1c(-c2ccccc2)noc1C)c1ccc(C)o1,360.13186,[M+Na]+,20.0,test,CC/C(=N/NC(=O)c1c(-c2ccccc2)noc1C)c1ccc(C)o1 +533644,CC/C(=N/NC(=O)c1c(-c2ccccc2)noc1C)c1ccc(C)o1,360.13186,[M+Na]+,20.0,test,CC/C(=N/NC(=O)c1c(-c2ccccc2)noc1C)c1ccc(C)o1 +533645,CC/C(=N/NC(=O)c1c(-c2ccccc2)noc1C)c1ccc(C)o1,360.13186,[M+Na]+,30.0,test,CC/C(=N/NC(=O)c1c(-c2ccccc2)noc1C)c1ccc(C)o1 +533646,CC/C(=N/NC(=O)c1c(-c2ccccc2)noc1C)c1ccc(C)o1,360.13186,[M+Na]+,60.0,test,CC/C(=N/NC(=O)c1c(-c2ccccc2)noc1C)c1ccc(C)o1 +533647,Cn1nc(CNC(=O)c2cc(=O)c3ccccc3o2)c2c1CCCC2,338.14992,[M+H]+,20.0,test,Cn1nc(CNC(=O)c2cc(=O)c3ccccc3o2)c2c1CCCC2 +533648,Cn1nc(CNC(=O)c2cc(=O)c3ccccc3o2)c2c1CCCC2,338.14992,[M+H]+,20.0,test,Cn1nc(CNC(=O)c2cc(=O)c3ccccc3o2)c2c1CCCC2 +533649,Cn1nc(CNC(=O)c2cc(=O)c3ccccc3o2)c2c1CCCC2,338.14992,[M+H]+,60.0,test,Cn1nc(CNC(=O)c2cc(=O)c3ccccc3o2)c2c1CCCC2 +533650,Cn1nc(CNC(=O)c2cc(=O)c3ccccc3o2)c2c1CCCC2,338.14992,[M+H]+,30.0,test,Cn1nc(CNC(=O)c2cc(=O)c3ccccc3o2)c2c1CCCC2 +533651,Cn1nc(CNC(=O)c2cc(=O)c3ccccc3o2)c2c1CCCC2,338.14992,[M+H]+,20.0,test,Cn1nc(CNC(=O)c2cc(=O)c3ccccc3o2)c2c1CCCC2 +533652,CCOc1ccccc1NC(=O)NCc1ccc(-c2ccco2)nc1,320.13936,[M+H-H2O]+,20.0,test,CCOc1ccccc1NC(=O)NCc1ccc(-c2ccco2)nc1 +533653,CCOc1ccccc1NC(=O)NCc1ccc(-c2ccco2)nc1,320.13936,[M+H-H2O]+,20.0,test,CCOc1ccccc1NC(=O)NCc1ccc(-c2ccco2)nc1 +533654,CCOc1ccccc1NC(=O)NCc1ccc(-c2ccco2)nc1,320.13936,[M+H-H2O]+,60.0,test,CCOc1ccccc1NC(=O)NCc1ccc(-c2ccco2)nc1 +533655,CCOc1ccccc1NC(=O)NCc1ccc(-c2ccco2)nc1,320.13936,[M+H-H2O]+,30.0,test,CCOc1ccccc1NC(=O)NCc1ccc(-c2ccco2)nc1 +533656,CCOc1ccccc1NC(=O)NCc1ccc(-c2ccco2)nc1,320.13936,[M+H-H2O]+,20.0,test,CCOc1ccccc1NC(=O)NCc1ccc(-c2ccco2)nc1 +533657,CCOc1ccccc1NC(=O)NCc1ccc(-c2ccco2)nc1,320.13936,[M+H-H2O]+,60.0,test,CCOc1ccccc1NC(=O)NCc1ccc(-c2ccco2)nc1 +533658,CCOc1ccccc1NC(=O)NCc1ccc(-c2ccco2)nc1,320.13936,[M+H-H2O]+,30.0,test,CCOc1ccccc1NC(=O)NCc1ccc(-c2ccco2)nc1 +533659,CCOc1ccccc1NC(=O)NCc1ccc(-c2ccco2)nc1,320.13936,[M+H-H2O]+,20.0,test,CCOc1ccccc1NC(=O)NCc1ccc(-c2ccco2)nc1 +533660,CCOc1ccccc1NC(=O)NCc1ccc(-c2ccco2)nc1,338.14992,[M+H]+,20.0,test,CCOc1ccccc1NC(=O)NCc1ccc(-c2ccco2)nc1 +533661,CCOc1ccccc1NC(=O)NCc1ccc(-c2ccco2)nc1,338.14992,[M+H]+,20.0,test,CCOc1ccccc1NC(=O)NCc1ccc(-c2ccco2)nc1 +533662,CCOc1ccccc1NC(=O)NCc1ccc(-c2ccco2)nc1,338.14992,[M+H]+,45.0,test,CCOc1ccccc1NC(=O)NCc1ccc(-c2ccco2)nc1 +533663,CCOc1ccccc1NC(=O)NCc1ccc(-c2ccco2)nc1,338.14992,[M+H]+,60.0,test,CCOc1ccccc1NC(=O)NCc1ccc(-c2ccco2)nc1 +533664,CCOc1ccccc1NC(=O)NCc1ccc(-c2ccco2)nc1,338.14992,[M+H]+,20.0,test,CCOc1ccccc1NC(=O)NCc1ccc(-c2ccco2)nc1 +533665,COc1ccc(C(=O)Nc2nnc(Cc3ccc(C)cc3C)o2)cc1,338.14992,[M+H]+,15.0,test,COc1ccc(C(=O)Nc2nnc(Cc3ccc(C)cc3C)o2)cc1 +533666,COc1ccc(C(=O)Nc2nnc(Cc3ccc(C)cc3C)o2)cc1,338.14992,[M+H]+,15.0,test,COc1ccc(C(=O)Nc2nnc(Cc3ccc(C)cc3C)o2)cc1 +533667,COc1ccc(C(=O)Nc2nnc(Cc3ccc(C)cc3C)o2)cc1,338.14992,[M+H]+,20.0,test,COc1ccc(C(=O)Nc2nnc(Cc3ccc(C)cc3C)o2)cc1 +533668,COc1ccc(C(=O)Nc2nnc(Cc3ccc(C)cc3C)o2)cc1,338.14992,[M+H]+,60.0,test,COc1ccc(C(=O)Nc2nnc(Cc3ccc(C)cc3C)o2)cc1 +533669,COc1ccc(C(=O)Nc2nnc(Cc3ccc(C)cc3C)o2)cc1,338.14992,[M+H]+,15.0,test,COc1ccc(C(=O)Nc2nnc(Cc3ccc(C)cc3C)o2)cc1 +533670,COc1ccc(C(=O)Nc2nnc(Cc3ccc(C)cc3C)o2)cc1,338.14992,[M+H]+,20.0,test,COc1ccc(C(=O)Nc2nnc(Cc3ccc(C)cc3C)o2)cc1 +533671,COc1ccc(C(=O)Nc2nnc(Cc3ccc(C)cc3C)o2)cc1,338.14992,[M+H]+,60.0,test,COc1ccc(C(=O)Nc2nnc(Cc3ccc(C)cc3C)o2)cc1 +533672,COc1ccc(C(=O)Nc2nnc(Cc3ccc(C)cc3C)o2)cc1,338.14992,[M+H]+,15.0,test,COc1ccc(C(=O)Nc2nnc(Cc3ccc(C)cc3C)o2)cc1 +533673,COc1cc(=O)n(-c2ccccc2)cc1C(=O)NCCn1cccc1,338.14992,[M+H]+,20.0,test,COc1cc(=O)n(-c2ccccc2)cc1C(=O)NCCn1cccc1 +533674,COc1cc(=O)n(-c2ccccc2)cc1C(=O)NCCn1cccc1,338.14992,[M+H]+,20.0,test,COc1cc(=O)n(-c2ccccc2)cc1C(=O)NCCn1cccc1 +533675,COc1cc(=O)n(-c2ccccc2)cc1C(=O)NCCn1cccc1,338.14992,[M+H]+,60.0,test,COc1cc(=O)n(-c2ccccc2)cc1C(=O)NCCn1cccc1 +533676,COc1cc(=O)n(-c2ccccc2)cc1C(=O)NCCn1cccc1,338.14992,[M+H]+,30.0,test,COc1cc(=O)n(-c2ccccc2)cc1C(=O)NCCn1cccc1 +533677,COc1cc(=O)n(-c2ccccc2)cc1C(=O)NCCn1cccc1,338.14992,[M+H]+,20.0,test,COc1cc(=O)n(-c2ccccc2)cc1C(=O)NCCn1cccc1 +533678,COc1cc(=O)n(-c2ccccc2)cc1C(=O)NCCn1cccc1,338.14992,[M+H]+,60.0,test,COc1cc(=O)n(-c2ccccc2)cc1C(=O)NCCn1cccc1 +533679,COc1cc(=O)n(-c2ccccc2)cc1C(=O)NCCn1cccc1,338.14992,[M+H]+,30.0,test,COc1cc(=O)n(-c2ccccc2)cc1C(=O)NCCn1cccc1 +533680,COc1cc(=O)n(-c2ccccc2)cc1C(=O)NCCn1cccc1,338.14992,[M+H]+,20.0,test,COc1cc(=O)n(-c2ccccc2)cc1C(=O)NCCn1cccc1 +533681,CC(C)n1cnc2cc(CNC(=O)c3ccc4c(c3)OCO4)ccc21,338.14992,[M+H]+,20.0,test,CC(C)n1cnc2cc(CNC(=O)c3ccc4c(c3)OCO4)ccc21 +533682,CC(C)n1cnc2cc(CNC(=O)c3ccc4c(c3)OCO4)ccc21,338.14992,[M+H]+,20.0,test,CC(C)n1cnc2cc(CNC(=O)c3ccc4c(c3)OCO4)ccc21 +533683,CC(C)n1cnc2cc(CNC(=O)c3ccc4c(c3)OCO4)ccc21,338.14992,[M+H]+,45.0,test,CC(C)n1cnc2cc(CNC(=O)c3ccc4c(c3)OCO4)ccc21 +533684,CC(C)n1cnc2cc(CNC(=O)c3ccc4c(c3)OCO4)ccc21,338.14992,[M+H]+,60.0,test,CC(C)n1cnc2cc(CNC(=O)c3ccc4c(c3)OCO4)ccc21 +533685,CC(C)n1cnc2cc(CNC(=O)c3ccc4c(c3)OCO4)ccc21,338.14992,[M+H]+,20.0,test,CC(C)n1cnc2cc(CNC(=O)c3ccc4c(c3)OCO4)ccc21 +533686,CC(C)n1cnc2cc(CNC(=O)c3ccc4c(c3)OCO4)ccc21,338.14992,[M+H]+,60.0,test,CC(C)n1cnc2cc(CNC(=O)c3ccc4c(c3)OCO4)ccc21 +533687,CC(C)n1cnc2cc(CNC(=O)c3ccc4c(c3)OCO4)ccc21,338.14992,[M+H]+,45.0,test,CC(C)n1cnc2cc(CNC(=O)c3ccc4c(c3)OCO4)ccc21 +533688,CC(C)n1cnc2cc(CNC(=O)c3ccc4c(c3)OCO4)ccc21,338.14992,[M+H]+,20.0,test,CC(C)n1cnc2cc(CNC(=O)c3ccc4c(c3)OCO4)ccc21 +533689,Cc1ccc2c(Nc3ccc(O)cc3)c(C(=O)OC(C)C)cnc2n1,338.14992,[M+H]+,20.0,test,Cc1ccc2c(Nc3ccc(O)cc3)c(C(=O)OC(C)C)cnc2n1 +533690,Cc1ccc2c(Nc3ccc(O)cc3)c(C(=O)OC(C)C)cnc2n1,338.14992,[M+H]+,20.0,test,Cc1ccc2c(Nc3ccc(O)cc3)c(C(=O)OC(C)C)cnc2n1 +533691,Cc1ccc2c(Nc3ccc(O)cc3)c(C(=O)OC(C)C)cnc2n1,338.14992,[M+H]+,60.0,test,Cc1ccc2c(Nc3ccc(O)cc3)c(C(=O)OC(C)C)cnc2n1 +533692,Cc1ccc2c(Nc3ccc(O)cc3)c(C(=O)OC(C)C)cnc2n1,338.14992,[M+H]+,30.0,test,Cc1ccc2c(Nc3ccc(O)cc3)c(C(=O)OC(C)C)cnc2n1 +533693,Cc1ccc2c(Nc3ccc(O)cc3)c(C(=O)OC(C)C)cnc2n1,338.14992,[M+H]+,20.0,test,Cc1ccc2c(Nc3ccc(O)cc3)c(C(=O)OC(C)C)cnc2n1 +533694,Cc1ccc2c(Nc3ccc(O)cc3)c(C(=O)OC(C)C)cnc2n1,338.14992,[M+H]+,30.0,test,Cc1ccc2c(Nc3ccc(O)cc3)c(C(=O)OC(C)C)cnc2n1 +533695,Cc1ccc2c(Nc3ccc(O)cc3)c(C(=O)OC(C)C)cnc2n1,338.14992,[M+H]+,60.0,test,Cc1ccc2c(Nc3ccc(O)cc3)c(C(=O)OC(C)C)cnc2n1 +533696,Cc1ccc2c(Nc3ccc(O)cc3)c(C(=O)OC(C)C)cnc2n1,338.14992,[M+H]+,20.0,test,Cc1ccc2c(Nc3ccc(O)cc3)c(C(=O)OC(C)C)cnc2n1 +533697,Cc1ccc(C(=O)NCCCNc2cc(=O)oc3ccccc23)cn1,338.14992,[M+H]+,20.0,test,Cc1ccc(C(=O)NCCCNc2cc(=O)oc3ccccc23)cn1 +533698,Cc1ccc(C(=O)NCCCNc2cc(=O)oc3ccccc23)cn1,338.14992,[M+H]+,20.0,test,Cc1ccc(C(=O)NCCCNc2cc(=O)oc3ccccc23)cn1 +533699,Cc1ccc(C(=O)NCCCNc2cc(=O)oc3ccccc23)cn1,338.14992,[M+H]+,60.0,test,Cc1ccc(C(=O)NCCCNc2cc(=O)oc3ccccc23)cn1 +533700,Cc1ccc(C(=O)NCCCNc2cc(=O)oc3ccccc23)cn1,338.14992,[M+H]+,30.0,test,Cc1ccc(C(=O)NCCCNc2cc(=O)oc3ccccc23)cn1 +533701,Cc1ccc(C(=O)NCCCNc2cc(=O)oc3ccccc23)cn1,338.14992,[M+H]+,20.0,test,Cc1ccc(C(=O)NCCCNc2cc(=O)oc3ccccc23)cn1 +533702,Cc1ccc(C(=O)NCCCNc2cc(=O)oc3ccccc23)cn1,338.14992,[M+H]+,45.0,test,Cc1ccc(C(=O)NCCCNc2cc(=O)oc3ccccc23)cn1 +533703,Cc1ccc(C(=O)NCCCNc2cc(=O)oc3ccccc23)cn1,338.14992,[M+H]+,20.0,test,Cc1ccc(C(=O)NCCCNc2cc(=O)oc3ccccc23)cn1 +533704,Cc1ccc(C(=O)NCCCNc2cc(=O)oc3ccccc23)cn1,338.14992,[M+H]+,60.0,test,Cc1ccc(C(=O)NCCCNc2cc(=O)oc3ccccc23)cn1 +533705,CCn1cc(C(=O)NCc2ccccn2)c(=O)c2cc(OC)ccc21,338.14992,[M+H]+,20.0,test,CCn1cc(C(=O)NCc2ccccn2)c(=O)c2cc(OC)ccc21 +533706,CCn1cc(C(=O)NCc2ccccn2)c(=O)c2cc(OC)ccc21,338.14992,[M+H]+,20.0,test,CCn1cc(C(=O)NCc2ccccn2)c(=O)c2cc(OC)ccc21 +533707,CCn1cc(C(=O)NCc2ccccn2)c(=O)c2cc(OC)ccc21,338.14992,[M+H]+,60.0,test,CCn1cc(C(=O)NCc2ccccn2)c(=O)c2cc(OC)ccc21 +533708,CCn1cc(C(=O)NCc2ccccn2)c(=O)c2cc(OC)ccc21,338.14992,[M+H]+,30.0,test,CCn1cc(C(=O)NCc2ccccn2)c(=O)c2cc(OC)ccc21 +533709,CCn1cc(C(=O)NCc2ccccn2)c(=O)c2cc(OC)ccc21,338.14992,[M+H]+,20.0,test,CCn1cc(C(=O)NCc2ccccn2)c(=O)c2cc(OC)ccc21 +533710,CCn1cc(C(=O)NCc2ccccn2)c(=O)c2cc(OC)ccc21,338.14992,[M+H]+,60.0,test,CCn1cc(C(=O)NCc2ccccn2)c(=O)c2cc(OC)ccc21 +533711,CCn1cc(C(=O)NCc2ccccn2)c(=O)c2cc(OC)ccc21,338.14992,[M+H]+,30.0,test,CCn1cc(C(=O)NCc2ccccn2)c(=O)c2cc(OC)ccc21 +533712,CCn1cc(C(=O)NCc2ccccn2)c(=O)c2cc(OC)ccc21,338.14992,[M+H]+,20.0,test,CCn1cc(C(=O)NCc2ccccn2)c(=O)c2cc(OC)ccc21 +533713,CCn1cc(NC(=O)NCc2ccc3c(c2)OCO3)c2ccccc21,338.14992,[M+H]+,20.0,test,CCn1cc(NC(=O)NCc2ccc3c(c2)OCO3)c2ccccc21 +533714,CCn1cc(NC(=O)NCc2ccc3c(c2)OCO3)c2ccccc21,338.14992,[M+H]+,20.0,test,CCn1cc(NC(=O)NCc2ccc3c(c2)OCO3)c2ccccc21 +533715,CCn1cc(NC(=O)NCc2ccc3c(c2)OCO3)c2ccccc21,338.14992,[M+H]+,60.0,test,CCn1cc(NC(=O)NCc2ccc3c(c2)OCO3)c2ccccc21 +533716,CCn1cc(NC(=O)NCc2ccc3c(c2)OCO3)c2ccccc21,338.14992,[M+H]+,15.0,test,CCn1cc(NC(=O)NCc2ccc3c(c2)OCO3)c2ccccc21 +533717,CCn1cc(NC(=O)NCc2ccc3c(c2)OCO3)c2ccccc21,338.14992,[M+H]+,20.0,test,CCn1cc(NC(=O)NCc2ccc3c(c2)OCO3)c2ccccc21 +533718,Cc1ccc(CNC(=O)COc2cc(=O)n3cccc(C)c3n2)cc1,338.14992,[M+H]+,20.0,test,Cc1ccc(CNC(=O)COc2cc(=O)n3cccc(C)c3n2)cc1 +533719,Cc1ccc(CNC(=O)COc2cc(=O)n3cccc(C)c3n2)cc1,338.14992,[M+H]+,20.0,test,Cc1ccc(CNC(=O)COc2cc(=O)n3cccc(C)c3n2)cc1 +533720,Cc1ccc(CNC(=O)COc2cc(=O)n3cccc(C)c3n2)cc1,338.14992,[M+H]+,30.0,test,Cc1ccc(CNC(=O)COc2cc(=O)n3cccc(C)c3n2)cc1 +533721,Cc1ccc(CNC(=O)COc2cc(=O)n3cccc(C)c3n2)cc1,338.14992,[M+H]+,60.0,test,Cc1ccc(CNC(=O)COc2cc(=O)n3cccc(C)c3n2)cc1 +533722,Cc1ccc(CNC(=O)COc2cc(=O)n3cccc(C)c3n2)cc1,338.14992,[M+H]+,15.0,test,Cc1ccc(CNC(=O)COc2cc(=O)n3cccc(C)c3n2)cc1 +533723,Cc1ccc(CNC(=O)COc2cc(=O)n3cccc(C)c3n2)cc1,338.14992,[M+H]+,20.0,test,Cc1ccc(CNC(=O)COc2cc(=O)n3cccc(C)c3n2)cc1 +533724,Cc1ccc(CNC(=O)COc2cc(=O)n3cccc(C)c3n2)cc1,338.14992,[M+H]+,60.0,test,Cc1ccc(CNC(=O)COc2cc(=O)n3cccc(C)c3n2)cc1 +533725,Cc1ccc(CNC(=O)COc2cc(=O)n3cccc(C)c3n2)cc1,338.14992,[M+H]+,20.0,test,Cc1ccc(CNC(=O)COc2cc(=O)n3cccc(C)c3n2)cc1 +533726,CCc1nnc(-c2cccc(OCC(=O)Nc3ccccc3C)c2)o1,338.14992,[M+H]+,20.0,test,CCc1nnc(-c2cccc(OCC(=O)Nc3ccccc3C)c2)o1 +533727,CCc1nnc(-c2cccc(OCC(=O)Nc3ccccc3C)c2)o1,338.14992,[M+H]+,20.0,test,CCc1nnc(-c2cccc(OCC(=O)Nc3ccccc3C)c2)o1 +533728,CCc1nnc(-c2cccc(OCC(=O)Nc3ccccc3C)c2)o1,338.14992,[M+H]+,60.0,test,CCc1nnc(-c2cccc(OCC(=O)Nc3ccccc3C)c2)o1 +533729,CCc1nnc(-c2cccc(OCC(=O)Nc3ccccc3C)c2)o1,338.14992,[M+H]+,30.0,test,CCc1nnc(-c2cccc(OCC(=O)Nc3ccccc3C)c2)o1 +533730,CCc1nnc(-c2cccc(OCC(=O)Nc3ccccc3C)c2)o1,338.14992,[M+H]+,20.0,test,CCc1nnc(-c2cccc(OCC(=O)Nc3ccccc3C)c2)o1 +533731,CCc1nnc(-c2cccc(OCC(=O)Nc3ccccc3C)c2)o1,338.14992,[M+H]+,30.0,test,CCc1nnc(-c2cccc(OCC(=O)Nc3ccccc3C)c2)o1 +533732,CCc1nnc(-c2cccc(OCC(=O)Nc3ccccc3C)c2)o1,338.14992,[M+H]+,60.0,test,CCc1nnc(-c2cccc(OCC(=O)Nc3ccccc3C)c2)o1 +533733,CCc1nnc(-c2cccc(OCC(=O)Nc3ccccc3C)c2)o1,338.14992,[M+H]+,20.0,test,CCc1nnc(-c2cccc(OCC(=O)Nc3ccccc3C)c2)o1 +533734,Cc1ccccc1CC(=O)N1CCC(c2noc(-c3ccco3)n2)C1,338.14992,[M+H]+,20.0,test,Cc1ccccc1CC(=O)N1CCC(c2noc(-c3ccco3)n2)C1 +533735,Cc1ccccc1CC(=O)N1CCC(c2noc(-c3ccco3)n2)C1,338.14992,[M+H]+,20.0,test,Cc1ccccc1CC(=O)N1CCC(c2noc(-c3ccco3)n2)C1 +533736,Cc1ccccc1CC(=O)N1CCC(c2noc(-c3ccco3)n2)C1,338.14992,[M+H]+,60.0,test,Cc1ccccc1CC(=O)N1CCC(c2noc(-c3ccco3)n2)C1 +533737,Cc1ccccc1CC(=O)N1CCC(c2noc(-c3ccco3)n2)C1,338.14992,[M+H]+,30.0,test,Cc1ccccc1CC(=O)N1CCC(c2noc(-c3ccco3)n2)C1 +533738,Cc1ccccc1CC(=O)N1CCC(c2noc(-c3ccco3)n2)C1,338.14992,[M+H]+,20.0,test,Cc1ccccc1CC(=O)N1CCC(c2noc(-c3ccco3)n2)C1 +533739,Cc1ccccc1CC(=O)N1CCC(c2noc(-c3ccco3)n2)C1,338.14992,[M+H]+,30.0,test,Cc1ccccc1CC(=O)N1CCC(c2noc(-c3ccco3)n2)C1 +533740,Cc1ccccc1CC(=O)N1CCC(c2noc(-c3ccco3)n2)C1,338.14992,[M+H]+,60.0,test,Cc1ccccc1CC(=O)N1CCC(c2noc(-c3ccco3)n2)C1 +533741,Cc1ccccc1CC(=O)N1CCC(c2noc(-c3ccco3)n2)C1,338.14992,[M+H]+,20.0,test,Cc1ccccc1CC(=O)N1CCC(c2noc(-c3ccco3)n2)C1 +533742,CCOc1ccc(NC(=O)NCc2ccnc(-c3ccco3)c2)cc1,320.13936,[M+H-H2O]+,20.0,test,CCOc1ccc(NC(=O)NCc2ccnc(-c3ccco3)c2)cc1 +533743,CCOc1ccc(NC(=O)NCc2ccnc(-c3ccco3)c2)cc1,320.13936,[M+H-H2O]+,20.0,test,CCOc1ccc(NC(=O)NCc2ccnc(-c3ccco3)c2)cc1 +533744,CCOc1ccc(NC(=O)NCc2ccnc(-c3ccco3)c2)cc1,320.13936,[M+H-H2O]+,60.0,test,CCOc1ccc(NC(=O)NCc2ccnc(-c3ccco3)c2)cc1 +533745,CCOc1ccc(NC(=O)NCc2ccnc(-c3ccco3)c2)cc1,320.13936,[M+H-H2O]+,30.0,test,CCOc1ccc(NC(=O)NCc2ccnc(-c3ccco3)c2)cc1 +533746,CCOc1ccc(NC(=O)NCc2ccnc(-c3ccco3)c2)cc1,320.13936,[M+H-H2O]+,20.0,test,CCOc1ccc(NC(=O)NCc2ccnc(-c3ccco3)c2)cc1 +533747,CCOc1ccc(NC(=O)NCc2ccnc(-c3ccco3)c2)cc1,320.13936,[M+H-H2O]+,30.0,test,CCOc1ccc(NC(=O)NCc2ccnc(-c3ccco3)c2)cc1 +533748,CCOc1ccc(NC(=O)NCc2ccnc(-c3ccco3)c2)cc1,320.13936,[M+H-H2O]+,20.0,test,CCOc1ccc(NC(=O)NCc2ccnc(-c3ccco3)c2)cc1 +533749,CCOc1ccc(NC(=O)NCc2ccnc(-c3ccco3)c2)cc1,320.13936,[M+H-H2O]+,60.0,test,CCOc1ccc(NC(=O)NCc2ccnc(-c3ccco3)c2)cc1 +533750,CCOc1ccc(NC(=O)NCc2ccnc(-c3ccco3)c2)cc1,338.14992,[M+H]+,20.0,test,CCOc1ccc(NC(=O)NCc2ccnc(-c3ccco3)c2)cc1 +533751,CCOc1ccc(NC(=O)NCc2ccnc(-c3ccco3)c2)cc1,338.14992,[M+H]+,20.0,test,CCOc1ccc(NC(=O)NCc2ccnc(-c3ccco3)c2)cc1 +533752,CCOc1ccc(NC(=O)NCc2ccnc(-c3ccco3)c2)cc1,338.14992,[M+H]+,60.0,test,CCOc1ccc(NC(=O)NCc2ccnc(-c3ccco3)c2)cc1 +533753,CCOc1ccc(NC(=O)NCc2ccnc(-c3ccco3)c2)cc1,338.14992,[M+H]+,15.0,test,CCOc1ccc(NC(=O)NCc2ccnc(-c3ccco3)c2)cc1 +533754,CCOc1ccc(NC(=O)NCc2ccnc(-c3ccco3)c2)cc1,338.14992,[M+H]+,20.0,test,CCOc1ccc(NC(=O)NCc2ccnc(-c3ccco3)c2)cc1 +533755,CCOc1ccc(NC(=O)NCc2ccnc(-c3ccco3)c2)cc1,338.14992,[M+H]+,45.0,test,CCOc1ccc(NC(=O)NCc2ccnc(-c3ccco3)c2)cc1 +533756,CCOc1ccc(NC(=O)NCc2ccnc(-c3ccco3)c2)cc1,338.14992,[M+H]+,60.0,test,CCOc1ccc(NC(=O)NCc2ccnc(-c3ccco3)c2)cc1 +533757,CCOc1ccc(NC(=O)NCc2ccnc(-c3ccco3)c2)cc1,338.14992,[M+H]+,20.0,test,CCOc1ccc(NC(=O)NCc2ccnc(-c3ccco3)c2)cc1 +533758,Cc1ccccc1C(=O)Nc1ccc(C(=O)NNC(=O)C2CC2)cc1,338.14992,[M+H]+,20.0,test,Cc1ccccc1C(=O)Nc1ccc(C(=O)NNC(=O)C2CC2)cc1 +533759,Cc1ccccc1C(=O)Nc1ccc(C(=O)NNC(=O)C2CC2)cc1,338.14992,[M+H]+,20.0,test,Cc1ccccc1C(=O)Nc1ccc(C(=O)NNC(=O)C2CC2)cc1 +533760,Cc1ccccc1C(=O)Nc1ccc(C(=O)NNC(=O)C2CC2)cc1,338.14992,[M+H]+,60.0,test,Cc1ccccc1C(=O)Nc1ccc(C(=O)NNC(=O)C2CC2)cc1 +533761,Cc1ccccc1C(=O)Nc1ccc(C(=O)NNC(=O)C2CC2)cc1,338.14992,[M+H]+,15.0,test,Cc1ccccc1C(=O)Nc1ccc(C(=O)NNC(=O)C2CC2)cc1 +533762,Cc1ccccc1C(=O)Nc1ccc(C(=O)NNC(=O)C2CC2)cc1,338.14992,[M+H]+,20.0,test,Cc1ccccc1C(=O)Nc1ccc(C(=O)NNC(=O)C2CC2)cc1 +533763,COc1cccc(N2CC(NC(=O)c3cccc(C(N)=O)c3)CC2=O)c1,352.13028,[M-H]-,20.0,test,COc1cccc(N2CC(NC(=O)c3cccc(C(N)=O)c3)CC2=O)c1 +533764,COc1cccc(N2CC(NC(=O)c3cccc(C(N)=O)c3)CC2=O)c1,352.13028,[M-H]-,20.0,test,COc1cccc(N2CC(NC(=O)c3cccc(C(N)=O)c3)CC2=O)c1 +533765,COc1cccc(N2CC(NC(=O)c3cccc(C(N)=O)c3)CC2=O)c1,352.13028,[M-H]-,60.0,test,COc1cccc(N2CC(NC(=O)c3cccc(C(N)=O)c3)CC2=O)c1 +533766,COc1cccc(N2CC(NC(=O)c3cccc(C(N)=O)c3)CC2=O)c1,352.13028,[M-H]-,30.0,test,COc1cccc(N2CC(NC(=O)c3cccc(C(N)=O)c3)CC2=O)c1 +533767,COc1cccc(N2CC(NC(=O)c3cccc(C(N)=O)c3)CC2=O)c1,352.13028,[M-H]-,20.0,test,COc1cccc(N2CC(NC(=O)c3cccc(C(N)=O)c3)CC2=O)c1 +533768,COc1cccc(N2CC(NC(=O)c3cccc(C(N)=O)c3)CC2=O)c1,352.13028,[M-H]-,60.0,test,COc1cccc(N2CC(NC(=O)c3cccc(C(N)=O)c3)CC2=O)c1 +533769,COc1cccc(N2CC(NC(=O)c3cccc(C(N)=O)c3)CC2=O)c1,352.13028,[M-H]-,30.0,test,COc1cccc(N2CC(NC(=O)c3cccc(C(N)=O)c3)CC2=O)c1 +533770,COc1cccc(N2CC(NC(=O)c3cccc(C(N)=O)c3)CC2=O)c1,352.13028,[M-H]-,20.0,test,COc1cccc(N2CC(NC(=O)c3cccc(C(N)=O)c3)CC2=O)c1 +533771,COc1cccc(N2CC(NC(=O)c3cccc(C(N)=O)c3)CC2=O)c1,388.10696,[M+Cl]-,20.0,test,COc1cccc(N2CC(NC(=O)c3cccc(C(N)=O)c3)CC2=O)c1 +533772,COc1cccc(N2CC(NC(=O)c3cccc(C(N)=O)c3)CC2=O)c1,388.10696,[M+Cl]-,20.0,test,COc1cccc(N2CC(NC(=O)c3cccc(C(N)=O)c3)CC2=O)c1 +533773,COc1cccc(N2CC(NC(=O)c3cccc(C(N)=O)c3)CC2=O)c1,388.10696,[M+Cl]-,60.0,test,COc1cccc(N2CC(NC(=O)c3cccc(C(N)=O)c3)CC2=O)c1 +533774,COc1cccc(N2CC(NC(=O)c3cccc(C(N)=O)c3)CC2=O)c1,388.10696,[M+Cl]-,30.0,test,COc1cccc(N2CC(NC(=O)c3cccc(C(N)=O)c3)CC2=O)c1 +533775,COc1cccc(N2CC(NC(=O)c3cccc(C(N)=O)c3)CC2=O)c1,388.10696,[M+Cl]-,20.0,test,COc1cccc(N2CC(NC(=O)c3cccc(C(N)=O)c3)CC2=O)c1 +533776,COc1cccc(N2CC(NC(=O)c3cccc(C(N)=O)c3)CC2=O)c1,388.10696,[M+Cl]-,60.0,test,COc1cccc(N2CC(NC(=O)c3cccc(C(N)=O)c3)CC2=O)c1 +533777,COc1cccc(N2CC(NC(=O)c3cccc(C(N)=O)c3)CC2=O)c1,388.10696,[M+Cl]-,30.0,test,COc1cccc(N2CC(NC(=O)c3cccc(C(N)=O)c3)CC2=O)c1 +533778,COc1cccc(N2CC(NC(=O)c3cccc(C(N)=O)c3)CC2=O)c1,388.10696,[M+Cl]-,20.0,test,COc1cccc(N2CC(NC(=O)c3cccc(C(N)=O)c3)CC2=O)c1 +533779,COc1cccc(N2CC(NC(=O)c3cccc(C(N)=O)c3)CC2=O)c1,398.13576,[M+FA]-,20.0,test,COc1cccc(N2CC(NC(=O)c3cccc(C(N)=O)c3)CC2=O)c1 +533780,COc1cccc(N2CC(NC(=O)c3cccc(C(N)=O)c3)CC2=O)c1,398.13576,[M+FA]-,20.0,test,COc1cccc(N2CC(NC(=O)c3cccc(C(N)=O)c3)CC2=O)c1 +533781,COc1cccc(N2CC(NC(=O)c3cccc(C(N)=O)c3)CC2=O)c1,398.13576,[M+FA]-,60.0,test,COc1cccc(N2CC(NC(=O)c3cccc(C(N)=O)c3)CC2=O)c1 +533782,COc1cccc(N2CC(NC(=O)c3cccc(C(N)=O)c3)CC2=O)c1,398.13576,[M+FA]-,15.0,test,COc1cccc(N2CC(NC(=O)c3cccc(C(N)=O)c3)CC2=O)c1 +533783,COc1cccc(N2CC(NC(=O)c3cccc(C(N)=O)c3)CC2=O)c1,398.13576,[M+FA]-,20.0,test,COc1cccc(N2CC(NC(=O)c3cccc(C(N)=O)c3)CC2=O)c1 +533784,COc1cccc(N2CC(NC(=O)c3cccc(C(N)=O)c3)CC2=O)c1,398.13576,[M+FA]-,60.0,test,COc1cccc(N2CC(NC(=O)c3cccc(C(N)=O)c3)CC2=O)c1 +533785,COc1cccc(N2CC(NC(=O)c3cccc(C(N)=O)c3)CC2=O)c1,398.13576,[M+FA]-,15.0,test,COc1cccc(N2CC(NC(=O)c3cccc(C(N)=O)c3)CC2=O)c1 +533786,COc1cccc(N2CC(NC(=O)c3cccc(C(N)=O)c3)CC2=O)c1,398.13576,[M+FA]-,20.0,test,COc1cccc(N2CC(NC(=O)c3cccc(C(N)=O)c3)CC2=O)c1 +533787,COc1cccc(N2CC(NC(=O)c3cccc(C(N)=O)c3)CC2=O)c1,354.14483,[M+H]+,20.0,test,COc1cccc(N2CC(NC(=O)c3cccc(C(N)=O)c3)CC2=O)c1 +533788,COc1cccc(N2CC(NC(=O)c3cccc(C(N)=O)c3)CC2=O)c1,354.14483,[M+H]+,20.0,test,COc1cccc(N2CC(NC(=O)c3cccc(C(N)=O)c3)CC2=O)c1 +533789,COc1cccc(N2CC(NC(=O)c3cccc(C(N)=O)c3)CC2=O)c1,354.14483,[M+H]+,60.0,test,COc1cccc(N2CC(NC(=O)c3cccc(C(N)=O)c3)CC2=O)c1 +533790,COc1cccc(N2CC(NC(=O)c3cccc(C(N)=O)c3)CC2=O)c1,354.14483,[M+H]+,30.0,test,COc1cccc(N2CC(NC(=O)c3cccc(C(N)=O)c3)CC2=O)c1 +533791,COc1cccc(N2CC(NC(=O)c3cccc(C(N)=O)c3)CC2=O)c1,354.14483,[M+H]+,20.0,test,COc1cccc(N2CC(NC(=O)c3cccc(C(N)=O)c3)CC2=O)c1 +533792,COC(=O)[C@H](Cc1ccccc1)NC(=O)c1c2c(C)noc2nc(C)c1,352.13028,[M-H]-,20.0,test,COC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(C)nc2onc(C)c12 +533793,COC(=O)[C@H](Cc1ccccc1)NC(=O)c1c2c(C)noc2nc(C)c1,352.13028,[M-H]-,20.0,test,COC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(C)nc2onc(C)c12 +533794,COC(=O)[C@H](Cc1ccccc1)NC(=O)c1c2c(C)noc2nc(C)c1,352.13028,[M-H]-,60.0,test,COC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(C)nc2onc(C)c12 +533795,COC(=O)[C@H](Cc1ccccc1)NC(=O)c1c2c(C)noc2nc(C)c1,352.13028,[M-H]-,30.0,test,COC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(C)nc2onc(C)c12 +533796,COC(=O)[C@H](Cc1ccccc1)NC(=O)c1c2c(C)noc2nc(C)c1,352.13028,[M-H]-,20.0,test,COC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(C)nc2onc(C)c12 +533797,COC(=O)[C@H](Cc1ccccc1)NC(=O)c1c2c(C)noc2nc(C)c1,354.14483,[M+H]+,20.0,test,COC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(C)nc2onc(C)c12 +533798,COC(=O)[C@H](Cc1ccccc1)NC(=O)c1c2c(C)noc2nc(C)c1,354.14483,[M+H]+,20.0,test,COC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(C)nc2onc(C)c12 +533799,COC(=O)[C@H](Cc1ccccc1)NC(=O)c1c2c(C)noc2nc(C)c1,354.14483,[M+H]+,60.0,test,COC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(C)nc2onc(C)c12 +533800,COC(=O)[C@H](Cc1ccccc1)NC(=O)c1c2c(C)noc2nc(C)c1,354.14483,[M+H]+,30.0,test,COC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(C)nc2onc(C)c12 +533801,COC(=O)[C@H](Cc1ccccc1)NC(=O)c1c2c(C)noc2nc(C)c1,354.14483,[M+H]+,20.0,test,COC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(C)nc2onc(C)c12 +533802,COc1cc(Oc2c(C)nc(N)nc2-c2c(O)cc(OC)cc2)ccc1,354.14483,[M+H]+,20.0,test,COc1cccc(Oc2c(C)nc(N)nc2-c2ccc(OC)cc2O)c1 +533803,COc1cc(Oc2c(C)nc(N)nc2-c2c(O)cc(OC)cc2)ccc1,354.14483,[M+H]+,20.0,test,COc1cccc(Oc2c(C)nc(N)nc2-c2ccc(OC)cc2O)c1 +533804,COc1cc(Oc2c(C)nc(N)nc2-c2c(O)cc(OC)cc2)ccc1,354.14483,[M+H]+,60.0,test,COc1cccc(Oc2c(C)nc(N)nc2-c2ccc(OC)cc2O)c1 +533805,COc1cc(Oc2c(C)nc(N)nc2-c2c(O)cc(OC)cc2)ccc1,354.14483,[M+H]+,20.0,test,COc1cccc(Oc2c(C)nc(N)nc2-c2ccc(OC)cc2O)c1 +533806,COc1cc(Oc2c(C)nc(N)nc2-c2c(O)cc(OC)cc2)ccc1,354.14483,[M+H]+,45.0,test,COc1cccc(Oc2c(C)nc(N)nc2-c2ccc(OC)cc2O)c1 +533807,COc1cc(Oc2c(C)nc(N)nc2-c2c(O)cc(OC)cc2)ccc1,354.14483,[M+H]+,60.0,test,COc1cccc(Oc2c(C)nc(N)nc2-c2ccc(OC)cc2O)c1 +533808,COc1cc(Oc2c(C)nc(N)nc2-c2c(O)cc(OC)cc2)ccc1,354.14483,[M+H]+,20.0,test,COc1cccc(Oc2c(C)nc(N)nc2-c2ccc(OC)cc2O)c1 +533809,COc1cc(Oc2c(C)nc(N)nc2-c2c(O)cc(OC)cc2)ccc1,354.14483,[M+H]+,45.0,test,COc1cccc(Oc2c(C)nc(N)nc2-c2ccc(OC)cc2O)c1 +533810,CCOc1ccc(-c2ccc(=O)n(CCNC(=O)c3ccco3)n2)cc1,354.14483,[M+H]+,20.0,test,CCOc1ccc(-c2ccc(=O)n(CCNC(=O)c3ccco3)n2)cc1 +533811,CCOc1ccc(-c2ccc(=O)n(CCNC(=O)c3ccco3)n2)cc1,354.14483,[M+H]+,20.0,test,CCOc1ccc(-c2ccc(=O)n(CCNC(=O)c3ccco3)n2)cc1 +533812,CCOc1ccc(-c2ccc(=O)n(CCNC(=O)c3ccco3)n2)cc1,354.14483,[M+H]+,60.0,test,CCOc1ccc(-c2ccc(=O)n(CCNC(=O)c3ccco3)n2)cc1 +533813,CCOc1ccc(-c2ccc(=O)n(CCNC(=O)c3ccco3)n2)cc1,354.14483,[M+H]+,30.0,test,CCOc1ccc(-c2ccc(=O)n(CCNC(=O)c3ccco3)n2)cc1 +533814,CCOc1ccc(-c2ccc(=O)n(CCNC(=O)c3ccco3)n2)cc1,354.14483,[M+H]+,20.0,test,CCOc1ccc(-c2ccc(=O)n(CCNC(=O)c3ccco3)n2)cc1 +533815,CCOc1ccc(-c2ccc(=O)n(CCNC(=O)c3ccco3)n2)cc1,354.14483,[M+H]+,60.0,test,CCOc1ccc(-c2ccc(=O)n(CCNC(=O)c3ccco3)n2)cc1 +533816,CCOc1ccc(-c2ccc(=O)n(CCNC(=O)c3ccco3)n2)cc1,354.14483,[M+H]+,30.0,test,CCOc1ccc(-c2ccc(=O)n(CCNC(=O)c3ccco3)n2)cc1 +533817,CCOc1ccc(-c2ccc(=O)n(CCNC(=O)c3ccco3)n2)cc1,354.14483,[M+H]+,20.0,test,CCOc1ccc(-c2ccc(=O)n(CCNC(=O)c3ccco3)n2)cc1 +533818,CSc1nc(NNC(=S)NC(=O)c2ccccc2)c2c3c(sc2n1)CCCC3,428.0679,[M-H]-,30.0,test,CSc1nc(NNC(=S)NC(=O)c2ccccc2)c2c3c(sc2n1)CCCC3 +533819,CSc1nc(NNC(=S)NC(=O)c2ccccc2)c2c3c(sc2n1)CCCC3,428.0679,[M-H]-,30.0,test,CSc1nc(NNC(=S)NC(=O)c2ccccc2)c2c3c(sc2n1)CCCC3 +533820,CSc1nc(NNC(=S)NC(=O)c2ccccc2)c2c3c(sc2n1)CCCC3,428.0679,[M-H]-,60.0,test,CSc1nc(NNC(=S)NC(=O)c2ccccc2)c2c3c(sc2n1)CCCC3 +533821,CSc1nc(NNC(=S)NC(=O)c2ccccc2)c2c3c(sc2n1)CCCC3,428.0679,[M-H]-,20.0,test,CSc1nc(NNC(=S)NC(=O)c2ccccc2)c2c3c(sc2n1)CCCC3 +533822,CSc1nc(NNC(=S)NC(=O)c2ccccc2)c2c3c(sc2n1)CCCC3,428.0679,[M-H]-,30.0,test,CSc1nc(NNC(=S)NC(=O)c2ccccc2)c2c3c(sc2n1)CCCC3 +533823,CSc1nc(NNC(=S)NC(=O)c2ccccc2)c2c3c(sc2n1)CCCC3,430.08245,[M+H]+,20.0,test,CSc1nc(NNC(=S)NC(=O)c2ccccc2)c2c3c(sc2n1)CCCC3 +533824,CSc1nc(NNC(=S)NC(=O)c2ccccc2)c2c3c(sc2n1)CCCC3,430.08245,[M+H]+,20.0,test,CSc1nc(NNC(=S)NC(=O)c2ccccc2)c2c3c(sc2n1)CCCC3 +533825,CSc1nc(NNC(=S)NC(=O)c2ccccc2)c2c3c(sc2n1)CCCC3,430.08245,[M+H]+,60.0,test,CSc1nc(NNC(=S)NC(=O)c2ccccc2)c2c3c(sc2n1)CCCC3 +533826,CSc1nc(NNC(=S)NC(=O)c2ccccc2)c2c3c(sc2n1)CCCC3,430.08245,[M+H]+,30.0,test,CSc1nc(NNC(=S)NC(=O)c2ccccc2)c2c3c(sc2n1)CCCC3 +533827,CSc1nc(NNC(=S)NC(=O)c2ccccc2)c2c3c(sc2n1)CCCC3,430.08245,[M+H]+,20.0,test,CSc1nc(NNC(=S)NC(=O)c2ccccc2)c2c3c(sc2n1)CCCC3 +533828,CCCNS(=O)(=O)Nc1c(-c2ccc(Br)cc2)c(OCCOc2ncc(Br)cn2)ncn1,584.95607,[M-H]-,20.0,test,CCCNS(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1 +533829,CCCNS(=O)(=O)Nc1c(-c2ccc(Br)cc2)c(OCCOc2ncc(Br)cn2)ncn1,584.95607,[M-H]-,20.0,test,CCCNS(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1 +533830,CCCNS(=O)(=O)Nc1c(-c2ccc(Br)cc2)c(OCCOc2ncc(Br)cn2)ncn1,584.95607,[M-H]-,60.0,test,CCCNS(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1 +533831,CCCNS(=O)(=O)Nc1c(-c2ccc(Br)cc2)c(OCCOc2ncc(Br)cn2)ncn1,584.95607,[M-H]-,15.0,test,CCCNS(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1 +533832,CCCNS(=O)(=O)Nc1c(-c2ccc(Br)cc2)c(OCCOc2ncc(Br)cn2)ncn1,584.95607,[M-H]-,20.0,test,CCCNS(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1 +533833,CCCNS(=O)(=O)Nc1c(-c2ccc(Br)cc2)c(OCCOc2ncc(Br)cn2)ncn1,586.97062,[M+H]+,20.0,test,CCCNS(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1 +533834,CCCNS(=O)(=O)Nc1c(-c2ccc(Br)cc2)c(OCCOc2ncc(Br)cn2)ncn1,586.97062,[M+H]+,20.0,test,CCCNS(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1 +533835,CCCNS(=O)(=O)Nc1c(-c2ccc(Br)cc2)c(OCCOc2ncc(Br)cn2)ncn1,586.97062,[M+H]+,60.0,test,CCCNS(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1 +533836,CCCNS(=O)(=O)Nc1c(-c2ccc(Br)cc2)c(OCCOc2ncc(Br)cn2)ncn1,586.97062,[M+H]+,15.0,test,CCCNS(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1 +533837,CCCNS(=O)(=O)Nc1c(-c2ccc(Br)cc2)c(OCCOc2ncc(Br)cn2)ncn1,586.97062,[M+H]+,20.0,test,CCCNS(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1 +533838,CCCNS(=O)(=O)Nc1c(-c2ccc(Br)cc2)c(OCCOc2ncc(Br)cn2)ncn1,584.95607,[M-H]-,20.0,test,CCCNS(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1 +533839,CCCNS(=O)(=O)Nc1c(-c2ccc(Br)cc2)c(OCCOc2ncc(Br)cn2)ncn1,584.95607,[M-H]-,20.0,test,CCCNS(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1 +533840,CCCNS(=O)(=O)Nc1c(-c2ccc(Br)cc2)c(OCCOc2ncc(Br)cn2)ncn1,584.95607,[M-H]-,60.0,test,CCCNS(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1 +533841,CCCNS(=O)(=O)Nc1c(-c2ccc(Br)cc2)c(OCCOc2ncc(Br)cn2)ncn1,584.95607,[M-H]-,15.0,test,CCCNS(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1 +533842,CCCNS(=O)(=O)Nc1c(-c2ccc(Br)cc2)c(OCCOc2ncc(Br)cn2)ncn1,584.95607,[M-H]-,20.0,test,CCCNS(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1 +533843,CCCNS(=O)(=O)Nc1c(-c2ccc(Br)cc2)c(OCCOc2ncc(Br)cn2)ncn1,584.95607,[M-H]-,60.0,test,CCCNS(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1 +533844,CCCNS(=O)(=O)Nc1c(-c2ccc(Br)cc2)c(OCCOc2ncc(Br)cn2)ncn1,584.95607,[M-H]-,15.0,test,CCCNS(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1 +533845,CCCNS(=O)(=O)Nc1c(-c2ccc(Br)cc2)c(OCCOc2ncc(Br)cn2)ncn1,584.95607,[M-H]-,20.0,test,CCCNS(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1 +533846,CCCNS(=O)(=O)Nc1c(-c2ccc(Br)cc2)c(OCCOc2ncc(Br)cn2)ncn1,586.97062,[M+H]+,15.0,test,CCCNS(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1 +533847,CCCNS(=O)(=O)Nc1c(-c2ccc(Br)cc2)c(OCCOc2ncc(Br)cn2)ncn1,586.97062,[M+H]+,15.0,test,CCCNS(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1 +533848,CCCNS(=O)(=O)Nc1c(-c2ccc(Br)cc2)c(OCCOc2ncc(Br)cn2)ncn1,586.97062,[M+H]+,60.0,test,CCCNS(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1 +533849,CCCNS(=O)(=O)Nc1c(-c2ccc(Br)cc2)c(OCCOc2ncc(Br)cn2)ncn1,586.97062,[M+H]+,20.0,test,CCCNS(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1 +533850,CCCNS(=O)(=O)Nc1c(-c2ccc(Br)cc2)c(OCCOc2ncc(Br)cn2)ncn1,586.97062,[M+H]+,15.0,test,CCCNS(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1 +533851,NC(=O)CCNCC(c1ccccc1Cl)c1c[nH]c2ccccc12,340.12221,[M-H]-,20.0,test,NC(=O)CCNCC(c1ccccc1Cl)c1c[nH]c2ccccc12 +533852,NC(=O)CCNCC(c1ccccc1Cl)c1c[nH]c2ccccc12,340.12221,[M-H]-,20.0,test,NC(=O)CCNCC(c1ccccc1Cl)c1c[nH]c2ccccc12 +533853,NC(=O)CCNCC(c1ccccc1Cl)c1c[nH]c2ccccc12,340.12221,[M-H]-,60.0,test,NC(=O)CCNCC(c1ccccc1Cl)c1c[nH]c2ccccc12 +533854,NC(=O)CCNCC(c1ccccc1Cl)c1c[nH]c2ccccc12,340.12221,[M-H]-,30.0,test,NC(=O)CCNCC(c1ccccc1Cl)c1c[nH]c2ccccc12 +533855,NC(=O)CCNCC(c1ccccc1Cl)c1c[nH]c2ccccc12,340.12221,[M-H]-,20.0,test,NC(=O)CCNCC(c1ccccc1Cl)c1c[nH]c2ccccc12 +533856,NC(=O)CCNCC(c1ccccc1Cl)c1c[nH]c2ccccc12,386.12769,[M+FA]-,20.0,test,NC(=O)CCNCC(c1ccccc1Cl)c1c[nH]c2ccccc12 +533857,NC(=O)CCNCC(c1ccccc1Cl)c1c[nH]c2ccccc12,386.12769,[M+FA]-,20.0,test,NC(=O)CCNCC(c1ccccc1Cl)c1c[nH]c2ccccc12 +533858,NC(=O)CCNCC(c1ccccc1Cl)c1c[nH]c2ccccc12,386.12769,[M+FA]-,60.0,test,NC(=O)CCNCC(c1ccccc1Cl)c1c[nH]c2ccccc12 +533859,NC(=O)CCNCC(c1ccccc1Cl)c1c[nH]c2ccccc12,386.12769,[M+FA]-,15.0,test,NC(=O)CCNCC(c1ccccc1Cl)c1c[nH]c2ccccc12 +533860,NC(=O)CCNCC(c1ccccc1Cl)c1c[nH]c2ccccc12,342.13677,[M+H]+,20.0,test,NC(=O)CCNCC(c1ccccc1Cl)c1c[nH]c2ccccc12 +533861,NC(=O)CCNCC(c1ccccc1Cl)c1c[nH]c2ccccc12,342.13677,[M+H]+,20.0,test,NC(=O)CCNCC(c1ccccc1Cl)c1c[nH]c2ccccc12 +533862,NC(=O)CCNCC(c1ccccc1Cl)c1c[nH]c2ccccc12,342.13677,[M+H]+,60.0,test,NC(=O)CCNCC(c1ccccc1Cl)c1c[nH]c2ccccc12 +533863,NC(=O)CCNCC(c1ccccc1Cl)c1c[nH]c2ccccc12,342.13677,[M+H]+,30.0,test,NC(=O)CCNCC(c1ccccc1Cl)c1c[nH]c2ccccc12 +533864,NC(=O)CCNCC(c1ccccc1Cl)c1c[nH]c2ccccc12,342.13677,[M+H]+,20.0,test,NC(=O)CCNCC(c1ccccc1Cl)c1c[nH]c2ccccc12 +533865,NC(=O)CCNCC(c1ccccc1Cl)c1c[nH]c2ccccc12,342.13677,[M+H]+,60.0,test,NC(=O)CCNCC(c1ccccc1Cl)c1c[nH]c2ccccc12 +533866,NC(=O)CCNCC(c1ccccc1Cl)c1c[nH]c2ccccc12,342.13677,[M+H]+,30.0,test,NC(=O)CCNCC(c1ccccc1Cl)c1c[nH]c2ccccc12 +533867,NC(=O)CCNCC(c1ccccc1Cl)c1c[nH]c2ccccc12,342.13677,[M+H]+,20.0,test,NC(=O)CCNCC(c1ccccc1Cl)c1c[nH]c2ccccc12 +533868,CC(C)NC(=O)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1,342.13677,[M+H]+,20.0,test,CC(C)NC(=O)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1 +533869,CC(C)NC(=O)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1,342.13677,[M+H]+,20.0,test,CC(C)NC(=O)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1 +533870,CC(C)NC(=O)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1,342.13677,[M+H]+,60.0,test,CC(C)NC(=O)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1 +533871,CC(C)NC(=O)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1,342.13677,[M+H]+,30.0,test,CC(C)NC(=O)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1 +533872,CC(C)NC(=O)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1,342.13677,[M+H]+,20.0,test,CC(C)NC(=O)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1 +533873,CC(C)NC(=O)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1,342.13677,[M+H]+,60.0,test,CC(C)NC(=O)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1 +533874,CC(C)NC(=O)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1,342.13677,[M+H]+,30.0,test,CC(C)NC(=O)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1 +533875,CC(C)NC(=O)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1,342.13677,[M+H]+,20.0,test,CC(C)NC(=O)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1 +533876,Cc1ccc(Cl)cc1NC(=O)Cn1cnc2nc(N3CCCCC3)sc2c1=O,416.09535,[M-H]-,20.0,test,Cc1ccc(Cl)cc1NC(=O)Cn1cnc2nc(N3CCCCC3)sc2c1=O +533877,Cc1ccc(Cl)cc1NC(=O)Cn1cnc2nc(N3CCCCC3)sc2c1=O,416.09535,[M-H]-,20.0,test,Cc1ccc(Cl)cc1NC(=O)Cn1cnc2nc(N3CCCCC3)sc2c1=O +533878,Cc1ccc(Cl)cc1NC(=O)Cn1cnc2nc(N3CCCCC3)sc2c1=O,416.09535,[M-H]-,45.0,test,Cc1ccc(Cl)cc1NC(=O)Cn1cnc2nc(N3CCCCC3)sc2c1=O +533879,Cc1ccc(Cl)cc1NC(=O)Cn1cnc2nc(N3CCCCC3)sc2c1=O,416.09535,[M-H]-,60.0,test,Cc1ccc(Cl)cc1NC(=O)Cn1cnc2nc(N3CCCCC3)sc2c1=O +533880,Cc1ccc(Cl)cc1NC(=O)Cn1cnc2nc(N3CCCCC3)sc2c1=O,416.09535,[M-H]-,20.0,test,Cc1ccc(Cl)cc1NC(=O)Cn1cnc2nc(N3CCCCC3)sc2c1=O +533881,Cc1ccc(Cl)cc1NC(=O)Cn1cnc2nc(N3CCCCC3)sc2c1=O,418.1099,[M+H]+,20.0,test,Cc1ccc(Cl)cc1NC(=O)Cn1cnc2nc(N3CCCCC3)sc2c1=O +533882,Cc1ccc(Cl)cc1NC(=O)Cn1cnc2nc(N3CCCCC3)sc2c1=O,418.1099,[M+H]+,20.0,test,Cc1ccc(Cl)cc1NC(=O)Cn1cnc2nc(N3CCCCC3)sc2c1=O +533883,Cc1ccc(Cl)cc1NC(=O)Cn1cnc2nc(N3CCCCC3)sc2c1=O,418.1099,[M+H]+,60.0,test,Cc1ccc(Cl)cc1NC(=O)Cn1cnc2nc(N3CCCCC3)sc2c1=O +533884,Cc1ccc(Cl)cc1NC(=O)Cn1cnc2nc(N3CCCCC3)sc2c1=O,418.1099,[M+H]+,20.0,test,Cc1ccc(Cl)cc1NC(=O)Cn1cnc2nc(N3CCCCC3)sc2c1=O +533885,Cc1ccc(Cl)cc1NC(=O)Cn1cnc2nc(N3CCCCC3)sc2c1=O,418.1099,[M+H]+,60.0,test,Cc1ccc(Cl)cc1NC(=O)Cn1cnc2nc(N3CCCCC3)sc2c1=O +533886,O=C(c1ccncc1)N1CCC(CNS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1,426.11047,[M-H]-,20.0,test,O=C(c1ccncc1)N1CCC(CNS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1 +533887,O=C(c1ccncc1)N1CCC(CNS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1,426.11047,[M-H]-,20.0,test,O=C(c1ccncc1)N1CCC(CNS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1 +533888,O=C(c1ccncc1)N1CCC(CNS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1,426.11047,[M-H]-,60.0,test,O=C(c1ccncc1)N1CCC(CNS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1 +533889,O=C(c1ccncc1)N1CCC(CNS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1,426.11047,[M-H]-,20.0,test,O=C(c1ccncc1)N1CCC(CNS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1 +533890,O=C(c1ccncc1)N1CCC(CNS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1,426.11047,[M-H]-,45.0,test,O=C(c1ccncc1)N1CCC(CNS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1 +533891,O=C(c1ccncc1)N1CCC(CNS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1,426.11047,[M-H]-,60.0,test,O=C(c1ccncc1)N1CCC(CNS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1 +533892,O=C(c1ccncc1)N1CCC(CNS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1,426.11047,[M-H]-,20.0,test,O=C(c1ccncc1)N1CCC(CNS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1 +533893,O=C(c1ccncc1)N1CCC(CNS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1,426.11047,[M-H]-,45.0,test,O=C(c1ccncc1)N1CCC(CNS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1 +533894,O=C(c1ccncc1)N1CCC(CNS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1,462.08715,[M+Cl]-,20.0,test,O=C(c1ccncc1)N1CCC(CNS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1 +533895,O=C(c1ccncc1)N1CCC(CNS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1,462.08715,[M+Cl]-,20.0,test,O=C(c1ccncc1)N1CCC(CNS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1 +533896,O=C(c1ccncc1)N1CCC(CNS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1,462.08715,[M+Cl]-,60.0,test,O=C(c1ccncc1)N1CCC(CNS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1 +533897,O=C(c1ccncc1)N1CCC(CNS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1,462.08715,[M+Cl]-,15.0,test,O=C(c1ccncc1)N1CCC(CNS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1 +533898,O=C(c1ccncc1)N1CCC(CNS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1,462.08715,[M+Cl]-,20.0,test,O=C(c1ccncc1)N1CCC(CNS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1 +533899,O=C(c1ccncc1)N1CCC(CNS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1,428.12502,[M+H]+,20.0,test,O=C(c1ccncc1)N1CCC(CNS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1 +533900,O=C(c1ccncc1)N1CCC(CNS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1,428.12502,[M+H]+,20.0,test,O=C(c1ccncc1)N1CCC(CNS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1 +533901,O=C(c1ccncc1)N1CCC(CNS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1,428.12502,[M+H]+,60.0,test,O=C(c1ccncc1)N1CCC(CNS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1 +533902,O=C(c1ccncc1)N1CCC(CNS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1,428.12502,[M+H]+,20.0,test,O=C(c1ccncc1)N1CCC(CNS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1 +533903,O=C(c1ccncc1)N1CCC(CNS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1,428.12502,[M+H]+,45.0,test,O=C(c1ccncc1)N1CCC(CNS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1 +533904,O=C(c1ccncc1)N1CCC(CNS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1,428.12502,[M+H]+,60.0,test,O=C(c1ccncc1)N1CCC(CNS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1 +533905,Cc1nn(CCNS(=O)(=O)Cc2ccc(C(F)(F)F)cc2)c(C)c1-c1ccco1,426.11047,[M-H]-,20.0,test,Cc1nn(CCNS(=O)(=O)Cc2ccc(C(F)(F)F)cc2)c(C)c1-c1ccco1 +533906,Cc1nn(CCNS(=O)(=O)Cc2ccc(C(F)(F)F)cc2)c(C)c1-c1ccco1,426.11047,[M-H]-,20.0,test,Cc1nn(CCNS(=O)(=O)Cc2ccc(C(F)(F)F)cc2)c(C)c1-c1ccco1 +533907,Cc1nn(CCNS(=O)(=O)Cc2ccc(C(F)(F)F)cc2)c(C)c1-c1ccco1,426.11047,[M-H]-,45.0,test,Cc1nn(CCNS(=O)(=O)Cc2ccc(C(F)(F)F)cc2)c(C)c1-c1ccco1 +533908,Cc1nn(CCNS(=O)(=O)Cc2ccc(C(F)(F)F)cc2)c(C)c1-c1ccco1,426.11047,[M-H]-,60.0,test,Cc1nn(CCNS(=O)(=O)Cc2ccc(C(F)(F)F)cc2)c(C)c1-c1ccco1 +533909,Cc1nn(CCNS(=O)(=O)Cc2ccc(C(F)(F)F)cc2)c(C)c1-c1ccco1,426.11047,[M-H]-,20.0,test,Cc1nn(CCNS(=O)(=O)Cc2ccc(C(F)(F)F)cc2)c(C)c1-c1ccco1 +533910,Cc1nn(CCNS(=O)(=O)Cc2ccc(C(F)(F)F)cc2)c(C)c1-c1ccco1,426.11047,[M-H]-,45.0,test,Cc1nn(CCNS(=O)(=O)Cc2ccc(C(F)(F)F)cc2)c(C)c1-c1ccco1 +533911,Cc1nn(CCNS(=O)(=O)Cc2ccc(C(F)(F)F)cc2)c(C)c1-c1ccco1,426.11047,[M-H]-,60.0,test,Cc1nn(CCNS(=O)(=O)Cc2ccc(C(F)(F)F)cc2)c(C)c1-c1ccco1 +533912,Cc1nn(CCNS(=O)(=O)Cc2ccc(C(F)(F)F)cc2)c(C)c1-c1ccco1,426.11047,[M-H]-,20.0,test,Cc1nn(CCNS(=O)(=O)Cc2ccc(C(F)(F)F)cc2)c(C)c1-c1ccco1 +533913,Cc1nn(CCNS(=O)(=O)Cc2ccc(C(F)(F)F)cc2)c(C)c1-c1ccco1,462.08715,[M+Cl]-,20.0,test,Cc1nn(CCNS(=O)(=O)Cc2ccc(C(F)(F)F)cc2)c(C)c1-c1ccco1 +533914,Cc1nn(CCNS(=O)(=O)Cc2ccc(C(F)(F)F)cc2)c(C)c1-c1ccco1,462.08715,[M+Cl]-,20.0,test,Cc1nn(CCNS(=O)(=O)Cc2ccc(C(F)(F)F)cc2)c(C)c1-c1ccco1 +533915,Cc1nn(CCNS(=O)(=O)Cc2ccc(C(F)(F)F)cc2)c(C)c1-c1ccco1,462.08715,[M+Cl]-,60.0,test,Cc1nn(CCNS(=O)(=O)Cc2ccc(C(F)(F)F)cc2)c(C)c1-c1ccco1 +533916,Cc1nn(CCNS(=O)(=O)Cc2ccc(C(F)(F)F)cc2)c(C)c1-c1ccco1,462.08715,[M+Cl]-,15.0,test,Cc1nn(CCNS(=O)(=O)Cc2ccc(C(F)(F)F)cc2)c(C)c1-c1ccco1 +533917,Cc1nn(CCNS(=O)(=O)Cc2ccc(C(F)(F)F)cc2)c(C)c1-c1ccco1,462.08715,[M+Cl]-,20.0,test,Cc1nn(CCNS(=O)(=O)Cc2ccc(C(F)(F)F)cc2)c(C)c1-c1ccco1 +533918,Cc1nn(CCNS(=O)(=O)Cc2ccc(C(F)(F)F)cc2)c(C)c1-c1ccco1,428.12502,[M+H]+,20.0,test,Cc1nn(CCNS(=O)(=O)Cc2ccc(C(F)(F)F)cc2)c(C)c1-c1ccco1 +533919,Cc1nn(CCNS(=O)(=O)Cc2ccc(C(F)(F)F)cc2)c(C)c1-c1ccco1,428.12502,[M+H]+,20.0,test,Cc1nn(CCNS(=O)(=O)Cc2ccc(C(F)(F)F)cc2)c(C)c1-c1ccco1 +533920,Cc1nn(CCNS(=O)(=O)Cc2ccc(C(F)(F)F)cc2)c(C)c1-c1ccco1,428.12502,[M+H]+,45.0,test,Cc1nn(CCNS(=O)(=O)Cc2ccc(C(F)(F)F)cc2)c(C)c1-c1ccco1 +533921,Cc1nn(CCNS(=O)(=O)Cc2ccc(C(F)(F)F)cc2)c(C)c1-c1ccco1,428.12502,[M+H]+,60.0,test,Cc1nn(CCNS(=O)(=O)Cc2ccc(C(F)(F)F)cc2)c(C)c1-c1ccco1 +533922,Cc1nn(CCNS(=O)(=O)Cc2ccc(C(F)(F)F)cc2)c(C)c1-c1ccco1,428.12502,[M+H]+,20.0,test,Cc1nn(CCNS(=O)(=O)Cc2ccc(C(F)(F)F)cc2)c(C)c1-c1ccco1 +533923,Cc1nn(CCNS(=O)(=O)Cc2ccc(C(F)(F)F)cc2)c(C)c1-c1ccco1,428.12502,[M+H]+,45.0,test,Cc1nn(CCNS(=O)(=O)Cc2ccc(C(F)(F)F)cc2)c(C)c1-c1ccco1 +533924,Cc1nn(CCNS(=O)(=O)Cc2ccc(C(F)(F)F)cc2)c(C)c1-c1ccco1,428.12502,[M+H]+,60.0,test,Cc1nn(CCNS(=O)(=O)Cc2ccc(C(F)(F)F)cc2)c(C)c1-c1ccco1 +533925,Cc1nn(CCNS(=O)(=O)Cc2ccc(C(F)(F)F)cc2)c(C)c1-c1ccco1,428.12502,[M+H]+,20.0,test,Cc1nn(CCNS(=O)(=O)Cc2ccc(C(F)(F)F)cc2)c(C)c1-c1ccco1 +533926,NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(-c4cc(SC(F)(F)F)ccc4)nn23)[C@H](O)[C@@H]1O,518.07852,[M-H]-,20.0,test,NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(-c4cccc(SC(F)(F)F)c4)nn23)[C@H](O)[C@@H]1O +533927,NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(-c4cc(SC(F)(F)F)ccc4)nn23)[C@H](O)[C@@H]1O,518.07852,[M-H]-,20.0,test,NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(-c4cccc(SC(F)(F)F)c4)nn23)[C@H](O)[C@@H]1O +533928,NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(-c4cc(SC(F)(F)F)ccc4)nn23)[C@H](O)[C@@H]1O,518.07852,[M-H]-,60.0,test,NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(-c4cccc(SC(F)(F)F)c4)nn23)[C@H](O)[C@@H]1O +533929,NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(-c4cc(SC(F)(F)F)ccc4)nn23)[C@H](O)[C@@H]1O,518.07852,[M-H]-,15.0,test,NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(-c4cccc(SC(F)(F)F)c4)nn23)[C@H](O)[C@@H]1O +533930,NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(-c4cc(SC(F)(F)F)ccc4)nn23)[C@H](O)[C@@H]1O,518.07852,[M-H]-,20.0,test,NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(-c4cccc(SC(F)(F)F)c4)nn23)[C@H](O)[C@@H]1O +533931,NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(-c4cc(SC(F)(F)F)ccc4)nn23)[C@H](O)[C@@H]1O,518.07852,[M-H]-,60.0,test,NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(-c4cccc(SC(F)(F)F)c4)nn23)[C@H](O)[C@@H]1O +533932,NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(-c4cc(SC(F)(F)F)ccc4)nn23)[C@H](O)[C@@H]1O,518.07852,[M-H]-,15.0,test,NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(-c4cccc(SC(F)(F)F)c4)nn23)[C@H](O)[C@@H]1O +533933,NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(-c4cc(SC(F)(F)F)ccc4)nn23)[C@H](O)[C@@H]1O,518.07852,[M-H]-,20.0,test,NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(-c4cccc(SC(F)(F)F)c4)nn23)[C@H](O)[C@@H]1O +533934,NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(-c4cc(SC(F)(F)F)ccc4)nn23)[C@H](O)[C@@H]1O,554.0552,[M+Cl]-,20.0,test,NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(-c4cccc(SC(F)(F)F)c4)nn23)[C@H](O)[C@@H]1O +533935,NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(-c4cc(SC(F)(F)F)ccc4)nn23)[C@H](O)[C@@H]1O,554.0552,[M+Cl]-,20.0,test,NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(-c4cccc(SC(F)(F)F)c4)nn23)[C@H](O)[C@@H]1O +533936,NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(-c4cc(SC(F)(F)F)ccc4)nn23)[C@H](O)[C@@H]1O,554.0552,[M+Cl]-,60.0,test,NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(-c4cccc(SC(F)(F)F)c4)nn23)[C@H](O)[C@@H]1O +533937,NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(-c4cc(SC(F)(F)F)ccc4)nn23)[C@H](O)[C@@H]1O,554.0552,[M+Cl]-,15.0,test,NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(-c4cccc(SC(F)(F)F)c4)nn23)[C@H](O)[C@@H]1O +533938,NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(-c4cc(SC(F)(F)F)ccc4)nn23)[C@H](O)[C@@H]1O,554.0552,[M+Cl]-,20.0,test,NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(-c4cccc(SC(F)(F)F)c4)nn23)[C@H](O)[C@@H]1O +533939,NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(-c4cc(SC(F)(F)F)ccc4)nn23)[C@H](O)[C@@H]1O,554.0552,[M+Cl]-,60.0,test,NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(-c4cccc(SC(F)(F)F)c4)nn23)[C@H](O)[C@@H]1O +533940,NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(-c4cc(SC(F)(F)F)ccc4)nn23)[C@H](O)[C@@H]1O,554.0552,[M+Cl]-,15.0,test,NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(-c4cccc(SC(F)(F)F)c4)nn23)[C@H](O)[C@@H]1O +533941,NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(-c4cc(SC(F)(F)F)ccc4)nn23)[C@H](O)[C@@H]1O,554.0552,[M+Cl]-,20.0,test,NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(-c4cccc(SC(F)(F)F)c4)nn23)[C@H](O)[C@@H]1O +533942,NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(-c4cc(SC(F)(F)F)ccc4)nn23)[C@H](O)[C@@H]1O,564.084,[M+FA]-,20.0,test,NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(-c4cccc(SC(F)(F)F)c4)nn23)[C@H](O)[C@@H]1O +533943,NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(-c4cc(SC(F)(F)F)ccc4)nn23)[C@H](O)[C@@H]1O,564.084,[M+FA]-,20.0,test,NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(-c4cccc(SC(F)(F)F)c4)nn23)[C@H](O)[C@@H]1O +533944,NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(-c4cc(SC(F)(F)F)ccc4)nn23)[C@H](O)[C@@H]1O,564.084,[M+FA]-,60.0,test,NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(-c4cccc(SC(F)(F)F)c4)nn23)[C@H](O)[C@@H]1O +533945,NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(-c4cc(SC(F)(F)F)ccc4)nn23)[C@H](O)[C@@H]1O,564.084,[M+FA]-,15.0,test,NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(-c4cccc(SC(F)(F)F)c4)nn23)[C@H](O)[C@@H]1O +533946,NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(-c4cc(SC(F)(F)F)ccc4)nn23)[C@H](O)[C@@H]1O,564.084,[M+FA]-,20.0,test,NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(-c4cccc(SC(F)(F)F)c4)nn23)[C@H](O)[C@@H]1O +533947,NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(-c4cc(SC(F)(F)F)ccc4)nn23)[C@H](O)[C@@H]1O,520.09307,[M+H]+,20.0,test,NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(-c4cccc(SC(F)(F)F)c4)nn23)[C@H](O)[C@@H]1O +533948,NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(-c4cc(SC(F)(F)F)ccc4)nn23)[C@H](O)[C@@H]1O,520.09307,[M+H]+,20.0,test,NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(-c4cccc(SC(F)(F)F)c4)nn23)[C@H](O)[C@@H]1O +533949,NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(-c4cc(SC(F)(F)F)ccc4)nn23)[C@H](O)[C@@H]1O,520.09307,[M+H]+,60.0,test,NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(-c4cccc(SC(F)(F)F)c4)nn23)[C@H](O)[C@@H]1O +533950,NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(-c4cc(SC(F)(F)F)ccc4)nn23)[C@H](O)[C@@H]1O,520.09307,[M+H]+,20.0,test,NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(-c4cccc(SC(F)(F)F)c4)nn23)[C@H](O)[C@@H]1O +533951,NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(-c4cc(SC(F)(F)F)ccc4)nn23)[C@H](O)[C@@H]1O,520.09307,[M+H]+,45.0,test,NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(-c4cccc(SC(F)(F)F)c4)nn23)[C@H](O)[C@@H]1O +533952,NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(-c4cc(SC(F)(F)F)ccc4)nn23)[C@H](O)[C@@H]1O,520.09307,[M+H]+,60.0,test,NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(-c4cccc(SC(F)(F)F)c4)nn23)[C@H](O)[C@@H]1O +533953,NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(-c4cc(SC(F)(F)F)ccc4)nn23)[C@H](O)[C@@H]1O,520.09307,[M+H]+,45.0,test,NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(-c4cccc(SC(F)(F)F)c4)nn23)[C@H](O)[C@@H]1O +533954,O=C(c1n[nH]c2c1CCCC2)N1CC[C@@H](Nc2nc3c(cccc3F)o2)C1,368.15283,[M-H]-,20.0,test,O=C(c1n[nH]c2c1CCCC2)N1CC[C@@H](Nc2nc3c(F)cccc3o2)C1 +533955,O=C(c1n[nH]c2c1CCCC2)N1CC[C@@H](Nc2nc3c(cccc3F)o2)C1,368.15283,[M-H]-,20.0,test,O=C(c1n[nH]c2c1CCCC2)N1CC[C@@H](Nc2nc3c(F)cccc3o2)C1 +533956,O=C(c1n[nH]c2c1CCCC2)N1CC[C@@H](Nc2nc3c(cccc3F)o2)C1,368.15283,[M-H]-,60.0,test,O=C(c1n[nH]c2c1CCCC2)N1CC[C@@H](Nc2nc3c(F)cccc3o2)C1 +533957,O=C(c1n[nH]c2c1CCCC2)N1CC[C@@H](Nc2nc3c(cccc3F)o2)C1,368.15283,[M-H]-,20.0,test,O=C(c1n[nH]c2c1CCCC2)N1CC[C@@H](Nc2nc3c(F)cccc3o2)C1 +533958,O=C(c1n[nH]c2c1CCCC2)N1CC[C@@H](Nc2nc3c(cccc3F)o2)C1,368.15283,[M-H]-,45.0,test,O=C(c1n[nH]c2c1CCCC2)N1CC[C@@H](Nc2nc3c(F)cccc3o2)C1 +533959,O=C(c1n[nH]c2c1CCCC2)N1CC[C@@H](Nc2nc3c(cccc3F)o2)C1,368.15283,[M-H]-,60.0,test,O=C(c1n[nH]c2c1CCCC2)N1CC[C@@H](Nc2nc3c(F)cccc3o2)C1 +533960,O=C(c1n[nH]c2c1CCCC2)N1CC[C@@H](Nc2nc3c(cccc3F)o2)C1,368.15283,[M-H]-,20.0,test,O=C(c1n[nH]c2c1CCCC2)N1CC[C@@H](Nc2nc3c(F)cccc3o2)C1 +533961,O=C(c1n[nH]c2c1CCCC2)N1CC[C@@H](Nc2nc3c(cccc3F)o2)C1,368.15283,[M-H]-,45.0,test,O=C(c1n[nH]c2c1CCCC2)N1CC[C@@H](Nc2nc3c(F)cccc3o2)C1 +533962,O=C(c1n[nH]c2c1CCCC2)N1CC[C@@H](Nc2nc3c(cccc3F)o2)C1,404.1295,[M+Cl]-,20.0,test,O=C(c1n[nH]c2c1CCCC2)N1CC[C@@H](Nc2nc3c(F)cccc3o2)C1 +533963,O=C(c1n[nH]c2c1CCCC2)N1CC[C@@H](Nc2nc3c(cccc3F)o2)C1,404.1295,[M+Cl]-,20.0,test,O=C(c1n[nH]c2c1CCCC2)N1CC[C@@H](Nc2nc3c(F)cccc3o2)C1 +533964,O=C(c1n[nH]c2c1CCCC2)N1CC[C@@H](Nc2nc3c(cccc3F)o2)C1,404.1295,[M+Cl]-,60.0,test,O=C(c1n[nH]c2c1CCCC2)N1CC[C@@H](Nc2nc3c(F)cccc3o2)C1 +533965,O=C(c1n[nH]c2c1CCCC2)N1CC[C@@H](Nc2nc3c(cccc3F)o2)C1,404.1295,[M+Cl]-,15.0,test,O=C(c1n[nH]c2c1CCCC2)N1CC[C@@H](Nc2nc3c(F)cccc3o2)C1 +533966,O=C(c1n[nH]c2c1CCCC2)N1CC[C@@H](Nc2nc3c(cccc3F)o2)C1,414.15831,[M+FA]-,20.0,test,O=C(c1n[nH]c2c1CCCC2)N1CC[C@@H](Nc2nc3c(F)cccc3o2)C1 +533967,O=C(c1n[nH]c2c1CCCC2)N1CC[C@@H](Nc2nc3c(cccc3F)o2)C1,414.15831,[M+FA]-,20.0,test,O=C(c1n[nH]c2c1CCCC2)N1CC[C@@H](Nc2nc3c(F)cccc3o2)C1 +533968,O=C(c1n[nH]c2c1CCCC2)N1CC[C@@H](Nc2nc3c(cccc3F)o2)C1,414.15831,[M+FA]-,60.0,test,O=C(c1n[nH]c2c1CCCC2)N1CC[C@@H](Nc2nc3c(F)cccc3o2)C1 +533969,O=C(c1n[nH]c2c1CCCC2)N1CC[C@@H](Nc2nc3c(cccc3F)o2)C1,414.15831,[M+FA]-,15.0,test,O=C(c1n[nH]c2c1CCCC2)N1CC[C@@H](Nc2nc3c(F)cccc3o2)C1 +533970,O=C(c1n[nH]c2c1CCCC2)N1CC[C@@H](Nc2nc3c(cccc3F)o2)C1,414.15831,[M+FA]-,20.0,test,O=C(c1n[nH]c2c1CCCC2)N1CC[C@@H](Nc2nc3c(F)cccc3o2)C1 +533971,O=C(c1n[nH]c2c1CCCC2)N1CC[C@@H](Nc2nc3c(cccc3F)o2)C1,370.16738,[M+H]+,20.0,test,O=C(c1n[nH]c2c1CCCC2)N1CC[C@@H](Nc2nc3c(F)cccc3o2)C1 +533972,O=C(c1n[nH]c2c1CCCC2)N1CC[C@@H](Nc2nc3c(cccc3F)o2)C1,370.16738,[M+H]+,20.0,test,O=C(c1n[nH]c2c1CCCC2)N1CC[C@@H](Nc2nc3c(F)cccc3o2)C1 +533973,O=C(c1n[nH]c2c1CCCC2)N1CC[C@@H](Nc2nc3c(cccc3F)o2)C1,370.16738,[M+H]+,60.0,test,O=C(c1n[nH]c2c1CCCC2)N1CC[C@@H](Nc2nc3c(F)cccc3o2)C1 +533974,O=C(c1n[nH]c2c1CCCC2)N1CC[C@@H](Nc2nc3c(cccc3F)o2)C1,370.16738,[M+H]+,30.0,test,O=C(c1n[nH]c2c1CCCC2)N1CC[C@@H](Nc2nc3c(F)cccc3o2)C1 +533975,O=C(c1n[nH]c2c1CCCC2)N1CC[C@@H](Nc2nc3c(cccc3F)o2)C1,370.16738,[M+H]+,20.0,test,O=C(c1n[nH]c2c1CCCC2)N1CC[C@@H](Nc2nc3c(F)cccc3o2)C1 +533976,O=C(c1n[nH]c2c1CCCC2)N1CC[C@@H](Nc2nc3c(cccc3F)o2)C1,370.16738,[M+H]+,60.0,test,O=C(c1n[nH]c2c1CCCC2)N1CC[C@@H](Nc2nc3c(F)cccc3o2)C1 +533977,O=C(c1n[nH]c2c1CCCC2)N1CC[C@@H](Nc2nc3c(cccc3F)o2)C1,370.16738,[M+H]+,30.0,test,O=C(c1n[nH]c2c1CCCC2)N1CC[C@@H](Nc2nc3c(F)cccc3o2)C1 +533978,O=C(c1n[nH]c2c1CCCC2)N1CC[C@@H](Nc2nc3c(cccc3F)o2)C1,370.16738,[M+H]+,20.0,test,O=C(c1n[nH]c2c1CCCC2)N1CC[C@@H](Nc2nc3c(F)cccc3o2)C1 +533979,O=C1NCCc2c1cc(NC(=O)N1CCN(c3c(F)cccn3)CC1)cc2,370.16738,[M+H]+,20.0,test,O=C1NCCc2ccc(NC(=O)N3CCN(c4ncccc4F)CC3)cc21 +533980,O=C1NCCc2c1cc(NC(=O)N1CCN(c3c(F)cccn3)CC1)cc2,370.16738,[M+H]+,20.0,test,O=C1NCCc2ccc(NC(=O)N3CCN(c4ncccc4F)CC3)cc21 +533981,O=C1NCCc2c1cc(NC(=O)N1CCN(c3c(F)cccn3)CC1)cc2,370.16738,[M+H]+,60.0,test,O=C1NCCc2ccc(NC(=O)N3CCN(c4ncccc4F)CC3)cc21 +533982,O=C1NCCc2c1cc(NC(=O)N1CCN(c3c(F)cccn3)CC1)cc2,370.16738,[M+H]+,15.0,test,O=C1NCCc2ccc(NC(=O)N3CCN(c4ncccc4F)CC3)cc21 +533983,O=C1NCCc2c1cc(NC(=O)N1CCN(c3c(F)cccn3)CC1)cc2,370.16738,[M+H]+,20.0,test,O=C1NCCc2ccc(NC(=O)N3CCN(c4ncccc4F)CC3)cc21 +533984,Fc1ccc(-c2noc(-c3ccc(NCCN4CCOCC4)nc3)n2)cc1,368.15283,[M-H]-,20.0,test,Fc1ccc(-c2noc(-c3ccc(NCCN4CCOCC4)nc3)n2)cc1 +533985,Fc1ccc(-c2noc(-c3ccc(NCCN4CCOCC4)nc3)n2)cc1,368.15283,[M-H]-,20.0,test,Fc1ccc(-c2noc(-c3ccc(NCCN4CCOCC4)nc3)n2)cc1 +533986,Fc1ccc(-c2noc(-c3ccc(NCCN4CCOCC4)nc3)n2)cc1,368.15283,[M-H]-,45.0,test,Fc1ccc(-c2noc(-c3ccc(NCCN4CCOCC4)nc3)n2)cc1 +533987,Fc1ccc(-c2noc(-c3ccc(NCCN4CCOCC4)nc3)n2)cc1,368.15283,[M-H]-,60.0,test,Fc1ccc(-c2noc(-c3ccc(NCCN4CCOCC4)nc3)n2)cc1 +533988,Fc1ccc(-c2noc(-c3ccc(NCCN4CCOCC4)nc3)n2)cc1,368.15283,[M-H]-,20.0,test,Fc1ccc(-c2noc(-c3ccc(NCCN4CCOCC4)nc3)n2)cc1 +533989,Fc1ccc(-c2noc(-c3ccc(NCCN4CCOCC4)nc3)n2)cc1,414.15831,[M+FA]-,15.0,test,Fc1ccc(-c2noc(-c3ccc(NCCN4CCOCC4)nc3)n2)cc1 +533990,Fc1ccc(-c2noc(-c3ccc(NCCN4CCOCC4)nc3)n2)cc1,370.16738,[M+H]+,20.0,test,Fc1ccc(-c2noc(-c3ccc(NCCN4CCOCC4)nc3)n2)cc1 +533991,Fc1ccc(-c2noc(-c3ccc(NCCN4CCOCC4)nc3)n2)cc1,370.16738,[M+H]+,20.0,test,Fc1ccc(-c2noc(-c3ccc(NCCN4CCOCC4)nc3)n2)cc1 +533992,Fc1ccc(-c2noc(-c3ccc(NCCN4CCOCC4)nc3)n2)cc1,370.16738,[M+H]+,60.0,test,Fc1ccc(-c2noc(-c3ccc(NCCN4CCOCC4)nc3)n2)cc1 +533993,Fc1ccc(-c2noc(-c3ccc(NCCN4CCOCC4)nc3)n2)cc1,370.16738,[M+H]+,30.0,test,Fc1ccc(-c2noc(-c3ccc(NCCN4CCOCC4)nc3)n2)cc1 +533994,Fc1ccc(-c2noc(-c3ccc(NCCN4CCOCC4)nc3)n2)cc1,370.16738,[M+H]+,20.0,test,Fc1ccc(-c2noc(-c3ccc(NCCN4CCOCC4)nc3)n2)cc1 +533995,Fc1ccc(-c2noc(-c3ccc(NCCN4CCOCC4)nc3)n2)cc1,370.16738,[M+H]+,60.0,test,Fc1ccc(-c2noc(-c3ccc(NCCN4CCOCC4)nc3)n2)cc1 +533996,Fc1ccc(-c2noc(-c3ccc(NCCN4CCOCC4)nc3)n2)cc1,370.16738,[M+H]+,30.0,test,Fc1ccc(-c2noc(-c3ccc(NCCN4CCOCC4)nc3)n2)cc1 +533997,Fc1ccc(-c2noc(-c3ccc(NCCN4CCOCC4)nc3)n2)cc1,370.16738,[M+H]+,20.0,test,Fc1ccc(-c2noc(-c3ccc(NCCN4CCOCC4)nc3)n2)cc1 +533998,Cc1cc(C)c(C)c(S(=O)(=O)Nc2cnc3ccccc3c2)c1C,339.11727,[M-H]-,20.0,test,Cc1cc(C)c(C)c(S(=O)(=O)Nc2cnc3ccccc3c2)c1C +533999,Cc1cc(C)c(C)c(S(=O)(=O)Nc2cnc3ccccc3c2)c1C,339.11727,[M-H]-,20.0,test,Cc1cc(C)c(C)c(S(=O)(=O)Nc2cnc3ccccc3c2)c1C +534000,Cc1cc(C)c(C)c(S(=O)(=O)Nc2cnc3ccccc3c2)c1C,339.11727,[M-H]-,45.0,test,Cc1cc(C)c(C)c(S(=O)(=O)Nc2cnc3ccccc3c2)c1C +534001,Cc1cc(C)c(C)c(S(=O)(=O)Nc2cnc3ccccc3c2)c1C,339.11727,[M-H]-,60.0,test,Cc1cc(C)c(C)c(S(=O)(=O)Nc2cnc3ccccc3c2)c1C +534002,Cc1cc(C)c(C)c(S(=O)(=O)Nc2cnc3ccccc3c2)c1C,339.11727,[M-H]-,20.0,test,Cc1cc(C)c(C)c(S(=O)(=O)Nc2cnc3ccccc3c2)c1C +534003,Cc1cc(C)c(C)c(S(=O)(=O)Nc2cnc3ccccc3c2)c1C,339.11727,[M-H]-,20.0,test,Cc1cc(C)c(C)c(S(=O)(=O)Nc2cnc3ccccc3c2)c1C +534004,Cc1cc(C)c(C)c(S(=O)(=O)Nc2cnc3ccccc3c2)c1C,339.11727,[M-H]-,45.0,test,Cc1cc(C)c(C)c(S(=O)(=O)Nc2cnc3ccccc3c2)c1C +534005,Cc1cc(C)c(C)c(S(=O)(=O)Nc2cnc3ccccc3c2)c1C,339.11727,[M-H]-,60.0,test,Cc1cc(C)c(C)c(S(=O)(=O)Nc2cnc3ccccc3c2)c1C +534006,CCOc1ccc2nc(NC(=O)C(CC)c3ccccc3)sc2c1,339.11727,[M-H]-,20.0,test,CCOc1ccc2nc(NC(=O)C(CC)c3ccccc3)sc2c1 +534007,CCOc1ccc2nc(NC(=O)C(CC)c3ccccc3)sc2c1,339.11727,[M-H]-,20.0,test,CCOc1ccc2nc(NC(=O)C(CC)c3ccccc3)sc2c1 +534008,CCOc1ccc2nc(NC(=O)C(CC)c3ccccc3)sc2c1,339.11727,[M-H]-,45.0,test,CCOc1ccc2nc(NC(=O)C(CC)c3ccccc3)sc2c1 +534009,CCOc1ccc2nc(NC(=O)C(CC)c3ccccc3)sc2c1,339.11727,[M-H]-,60.0,test,CCOc1ccc2nc(NC(=O)C(CC)c3ccccc3)sc2c1 +534010,CCOc1ccc2nc(NC(=O)C(CC)c3ccccc3)sc2c1,339.11727,[M-H]-,20.0,test,CCOc1ccc2nc(NC(=O)C(CC)c3ccccc3)sc2c1 +534011,Cc1cc(C)cc(OCC(=O)Nc2sc3c(c2C#N)CCCC3)c1,339.11727,[M-H]-,20.0,test,Cc1cc(C)cc(OCC(=O)Nc2sc3c(c2C#N)CCCC3)c1 +534012,Cc1cc(C)cc(OCC(=O)Nc2sc3c(c2C#N)CCCC3)c1,339.11727,[M-H]-,20.0,test,Cc1cc(C)cc(OCC(=O)Nc2sc3c(c2C#N)CCCC3)c1 +534013,Cc1cc(C)cc(OCC(=O)Nc2sc3c(c2C#N)CCCC3)c1,339.11727,[M-H]-,45.0,test,Cc1cc(C)cc(OCC(=O)Nc2sc3c(c2C#N)CCCC3)c1 +534014,Cc1cc(C)cc(OCC(=O)Nc2sc3c(c2C#N)CCCC3)c1,339.11727,[M-H]-,60.0,test,Cc1cc(C)cc(OCC(=O)Nc2sc3c(c2C#N)CCCC3)c1 +534015,Cc1cc(C)cc(OCC(=O)Nc2sc3c(c2C#N)CCCC3)c1,339.11727,[M-H]-,20.0,test,Cc1cc(C)cc(OCC(=O)Nc2sc3c(c2C#N)CCCC3)c1 +534016,CCOc1ccc2nc(NC(=O)CCCc3ccccc3)sc2c1,339.11727,[M-H]-,20.0,test,CCOc1ccc2nc(NC(=O)CCCc3ccccc3)sc2c1 +534017,CCOc1ccc2nc(NC(=O)CCCc3ccccc3)sc2c1,339.11727,[M-H]-,20.0,test,CCOc1ccc2nc(NC(=O)CCCc3ccccc3)sc2c1 +534018,CCOc1ccc2nc(NC(=O)CCCc3ccccc3)sc2c1,339.11727,[M-H]-,45.0,test,CCOc1ccc2nc(NC(=O)CCCc3ccccc3)sc2c1 +534019,CCOc1ccc2nc(NC(=O)CCCc3ccccc3)sc2c1,339.11727,[M-H]-,60.0,test,CCOc1ccc2nc(NC(=O)CCCc3ccccc3)sc2c1 +534020,CCOc1ccc2nc(NC(=O)CCCc3ccccc3)sc2c1,339.11727,[M-H]-,20.0,test,CCOc1ccc2nc(NC(=O)CCCc3ccccc3)sc2c1 +534021,CCOc1ccc2nc(NC(=O)CCCc3ccccc3)sc2c1,339.11727,[M-H]-,20.0,test,CCOc1ccc2nc(NC(=O)CCCc3ccccc3)sc2c1 +534022,CCOc1ccc2nc(NC(=O)CCCc3ccccc3)sc2c1,339.11727,[M-H]-,45.0,test,CCOc1ccc2nc(NC(=O)CCCc3ccccc3)sc2c1 +534023,CCOc1ccc2nc(NC(=O)CCCc3ccccc3)sc2c1,339.11727,[M-H]-,60.0,test,CCOc1ccc2nc(NC(=O)CCCc3ccccc3)sc2c1 +534024,CC(C)c1ccc(CNC(=O)CSc2nc3ccccc3o2)cc1,341.13182,[M+H]+,20.0,test,CC(C)c1ccc(CNC(=O)CSc2nc3ccccc3o2)cc1 +534025,CC(C)c1ccc(CNC(=O)CSc2nc3ccccc3o2)cc1,341.13182,[M+H]+,20.0,test,CC(C)c1ccc(CNC(=O)CSc2nc3ccccc3o2)cc1 +534026,CC(C)c1ccc(CNC(=O)CSc2nc3ccccc3o2)cc1,341.13182,[M+H]+,30.0,test,CC(C)c1ccc(CNC(=O)CSc2nc3ccccc3o2)cc1 +534027,CC(C)c1ccc(CNC(=O)CSc2nc3ccccc3o2)cc1,341.13182,[M+H]+,60.0,test,CC(C)c1ccc(CNC(=O)CSc2nc3ccccc3o2)cc1 +534028,CC(C)c1ccc(CNC(=O)CSc2nc3ccccc3o2)cc1,341.13182,[M+H]+,20.0,test,CC(C)c1ccc(CNC(=O)CSc2nc3ccccc3o2)cc1 +534029,CC(C)c1ccc(CNC(=O)CSc2nc3ccccc3o2)cc1,341.13182,[M+H]+,30.0,test,CC(C)c1ccc(CNC(=O)CSc2nc3ccccc3o2)cc1 +534030,CC(C)c1ccc(CNC(=O)CSc2nc3ccccc3o2)cc1,341.13182,[M+H]+,60.0,test,CC(C)c1ccc(CNC(=O)CSc2nc3ccccc3o2)cc1 +534031,CC(C)c1ccc(CNC(=O)CSc2nc3ccccc3o2)cc1,341.13182,[M+H]+,20.0,test,CC(C)c1ccc(CNC(=O)CSc2nc3ccccc3o2)cc1 +534032,Cc1ccc(C)c(CNC(=O)c2c(C)sc3ccn(C)c(=O)c23)c1,341.13182,[M+H]+,20.0,test,Cc1ccc(C)c(CNC(=O)c2c(C)sc3ccn(C)c(=O)c23)c1 +534033,Cc1ccc(C)c(CNC(=O)c2c(C)sc3ccn(C)c(=O)c23)c1,341.13182,[M+H]+,20.0,test,Cc1ccc(C)c(CNC(=O)c2c(C)sc3ccn(C)c(=O)c23)c1 +534034,Cc1ccc(C)c(CNC(=O)c2c(C)sc3ccn(C)c(=O)c23)c1,341.13182,[M+H]+,60.0,test,Cc1ccc(C)c(CNC(=O)c2c(C)sc3ccn(C)c(=O)c23)c1 +534035,Cc1ccc(C)c(CNC(=O)c2c(C)sc3ccn(C)c(=O)c23)c1,341.13182,[M+H]+,30.0,test,Cc1ccc(C)c(CNC(=O)c2c(C)sc3ccn(C)c(=O)c23)c1 +534036,Cc1ccc(C)c(CNC(=O)c2c(C)sc3ccn(C)c(=O)c23)c1,341.13182,[M+H]+,20.0,test,Cc1ccc(C)c(CNC(=O)c2c(C)sc3ccn(C)c(=O)c23)c1 +534037,c1ccc(OCCNCc2ccc(OCc3cccs3)cc2)nc1,341.13182,[M+H]+,20.0,test,c1ccc(OCCNCc2ccc(OCc3cccs3)cc2)nc1 +534038,c1ccc(OCCNCc2ccc(OCc3cccs3)cc2)nc1,341.13182,[M+H]+,20.0,test,c1ccc(OCCNCc2ccc(OCc3cccs3)cc2)nc1 +534039,c1ccc(OCCNCc2ccc(OCc3cccs3)cc2)nc1,341.13182,[M+H]+,60.0,test,c1ccc(OCCNCc2ccc(OCc3cccs3)cc2)nc1 +534040,c1ccc(OCCNCc2ccc(OCc3cccs3)cc2)nc1,341.13182,[M+H]+,15.0,test,c1ccc(OCCNCc2ccc(OCc3cccs3)cc2)nc1 +534041,c1ccc(OCCNCc2ccc(OCc3cccs3)cc2)nc1,341.13182,[M+H]+,20.0,test,c1ccc(OCCNCc2ccc(OCc3cccs3)cc2)nc1 +534042,c1ccc(OCCNCc2ccc(OCc3cccs3)cc2)nc1,341.13182,[M+H]+,60.0,test,c1ccc(OCCNCc2ccc(OCc3cccs3)cc2)nc1 +534043,c1ccc(OCCNCc2ccc(OCc3cccs3)cc2)nc1,341.13182,[M+H]+,15.0,test,c1ccc(OCCNCc2ccc(OCc3cccs3)cc2)nc1 +534044,c1ccc(OCCNCc2ccc(OCc3cccs3)cc2)nc1,341.13182,[M+H]+,20.0,test,c1ccc(OCCNCc2ccc(OCc3cccs3)cc2)nc1 +534045,CC(CCc1ccccc1)NC(=O)Cc1cc(-c2cccs2)on1,341.13182,[M+H]+,20.0,test,CC(CCc1ccccc1)NC(=O)Cc1cc(-c2cccs2)on1 +534046,CC(CCc1ccccc1)NC(=O)Cc1cc(-c2cccs2)on1,341.13182,[M+H]+,20.0,test,CC(CCc1ccccc1)NC(=O)Cc1cc(-c2cccs2)on1 +534047,CC(CCc1ccccc1)NC(=O)Cc1cc(-c2cccs2)on1,341.13182,[M+H]+,60.0,test,CC(CCc1ccccc1)NC(=O)Cc1cc(-c2cccs2)on1 +534048,CC(CCc1ccccc1)NC(=O)Cc1cc(-c2cccs2)on1,341.13182,[M+H]+,30.0,test,CC(CCc1ccccc1)NC(=O)Cc1cc(-c2cccs2)on1 +534049,CC(CCc1ccccc1)NC(=O)Cc1cc(-c2cccs2)on1,341.13182,[M+H]+,20.0,test,CC(CCc1ccccc1)NC(=O)Cc1cc(-c2cccs2)on1 +534050,CC(CCc1ccccc1)NC(=O)Cc1cc(-c2cccs2)on1,341.13182,[M+H]+,30.0,test,CC(CCc1ccccc1)NC(=O)Cc1cc(-c2cccs2)on1 +534051,CC(CCc1ccccc1)NC(=O)Cc1cc(-c2cccs2)on1,341.13182,[M+H]+,60.0,test,CC(CCc1ccccc1)NC(=O)Cc1cc(-c2cccs2)on1 +534052,CC(CCc1ccccc1)NC(=O)Cc1cc(-c2cccs2)on1,341.13182,[M+H]+,20.0,test,CC(CCc1ccccc1)NC(=O)Cc1cc(-c2cccs2)on1 +534053,CCOc1ccc2nc(NC(=O)C(CC)c3ccccc3)sc2c1,341.13182,[M+H]+,20.0,test,CCOc1ccc2nc(NC(=O)C(CC)c3ccccc3)sc2c1 +534054,CCOc1ccc2nc(NC(=O)C(CC)c3ccccc3)sc2c1,341.13182,[M+H]+,20.0,test,CCOc1ccc2nc(NC(=O)C(CC)c3ccccc3)sc2c1 +534055,CCOc1ccc2nc(NC(=O)C(CC)c3ccccc3)sc2c1,341.13182,[M+H]+,60.0,test,CCOc1ccc2nc(NC(=O)C(CC)c3ccccc3)sc2c1 +534056,CCOc1ccc2nc(NC(=O)C(CC)c3ccccc3)sc2c1,341.13182,[M+H]+,30.0,test,CCOc1ccc2nc(NC(=O)C(CC)c3ccccc3)sc2c1 +534057,CCOc1ccc2nc(NC(=O)C(CC)c3ccccc3)sc2c1,341.13182,[M+H]+,20.0,test,CCOc1ccc2nc(NC(=O)C(CC)c3ccccc3)sc2c1 +534058,CCc1c(C)nc2sc(C(=O)c3ccc(OC)cc3)c(N)c2c1C,341.13182,[M+H]+,20.0,test,CCc1c(C)nc2sc(C(=O)c3ccc(OC)cc3)c(N)c2c1C +534059,CCc1c(C)nc2sc(C(=O)c3ccc(OC)cc3)c(N)c2c1C,341.13182,[M+H]+,20.0,test,CCc1c(C)nc2sc(C(=O)c3ccc(OC)cc3)c(N)c2c1C +534060,CCc1c(C)nc2sc(C(=O)c3ccc(OC)cc3)c(N)c2c1C,341.13182,[M+H]+,60.0,test,CCc1c(C)nc2sc(C(=O)c3ccc(OC)cc3)c(N)c2c1C +534061,CCc1c(C)nc2sc(C(=O)c3ccc(OC)cc3)c(N)c2c1C,341.13182,[M+H]+,20.0,test,CCc1c(C)nc2sc(C(=O)c3ccc(OC)cc3)c(N)c2c1C +534062,CCc1c(C)nc2sc(C(=O)c3ccc(OC)cc3)c(N)c2c1C,341.13182,[M+H]+,60.0,test,CCc1c(C)nc2sc(C(=O)c3ccc(OC)cc3)c(N)c2c1C +534063,CCc1c(C)nc2sc(C(=O)c3ccc(OC)cc3)c(N)c2c1C,341.13182,[M+H]+,20.0,test,CCc1c(C)nc2sc(C(=O)c3ccc(OC)cc3)c(N)c2c1C +534064,Cc1cc(C)c(C)c(S(=O)(=O)Nc2cnc3ccccc3c2)c1C,341.13182,[M+H]+,20.0,test,Cc1cc(C)c(C)c(S(=O)(=O)Nc2cnc3ccccc3c2)c1C +534065,Cc1cc(C)c(C)c(S(=O)(=O)Nc2cnc3ccccc3c2)c1C,341.13182,[M+H]+,20.0,test,Cc1cc(C)c(C)c(S(=O)(=O)Nc2cnc3ccccc3c2)c1C +534066,Cc1cc(C)c(C)c(S(=O)(=O)Nc2cnc3ccccc3c2)c1C,341.13182,[M+H]+,45.0,test,Cc1cc(C)c(C)c(S(=O)(=O)Nc2cnc3ccccc3c2)c1C +534067,Cc1cc(C)c(C)c(S(=O)(=O)Nc2cnc3ccccc3c2)c1C,341.13182,[M+H]+,60.0,test,Cc1cc(C)c(C)c(S(=O)(=O)Nc2cnc3ccccc3c2)c1C +534068,Cc1cc(C)c(C)c(S(=O)(=O)Nc2cnc3ccccc3c2)c1C,341.13182,[M+H]+,20.0,test,Cc1cc(C)c(C)c(S(=O)(=O)Nc2cnc3ccccc3c2)c1C +534069,Cc1cc(C)c(C)c(S(=O)(=O)Nc2cnc3ccccc3c2)c1C,341.13182,[M+H]+,60.0,test,Cc1cc(C)c(C)c(S(=O)(=O)Nc2cnc3ccccc3c2)c1C +534070,Cc1cc(C)c(C)c(S(=O)(=O)Nc2cnc3ccccc3c2)c1C,341.13182,[M+H]+,45.0,test,Cc1cc(C)c(C)c(S(=O)(=O)Nc2cnc3ccccc3c2)c1C +534071,Cc1cc(C)c(C)c(S(=O)(=O)Nc2cnc3ccccc3c2)c1C,341.13182,[M+H]+,20.0,test,Cc1cc(C)c(C)c(S(=O)(=O)Nc2cnc3ccccc3c2)c1C +534072,Cc1ccccc1NC(=O)N(CCc1cccs1)Cc1ccco1,341.13182,[M+H]+,20.0,test,Cc1ccccc1NC(=O)N(CCc1cccs1)Cc1ccco1 +534073,Cc1ccccc1NC(=O)N(CCc1cccs1)Cc1ccco1,341.13182,[M+H]+,20.0,test,Cc1ccccc1NC(=O)N(CCc1cccs1)Cc1ccco1 +534074,Cc1ccccc1NC(=O)N(CCc1cccs1)Cc1ccco1,341.13182,[M+H]+,30.0,test,Cc1ccccc1NC(=O)N(CCc1cccs1)Cc1ccco1 +534075,Cc1ccccc1NC(=O)N(CCc1cccs1)Cc1ccco1,341.13182,[M+H]+,60.0,test,Cc1ccccc1NC(=O)N(CCc1cccs1)Cc1ccco1 +534076,Cc1ccccc1NC(=O)N(CCc1cccs1)Cc1ccco1,341.13182,[M+H]+,15.0,test,Cc1ccccc1NC(=O)N(CCc1cccs1)Cc1ccco1 +534077,Cc1ccccc1NC(=O)N(CCc1cccs1)Cc1ccco1,341.13182,[M+H]+,20.0,test,Cc1ccccc1NC(=O)N(CCc1cccs1)Cc1ccco1 +534078,Cc1ccccc1NC(=O)N(CCc1cccs1)Cc1ccco1,341.13182,[M+H]+,20.0,test,Cc1ccccc1NC(=O)N(CCc1cccs1)Cc1ccco1 +534079,Cc1ccccc1NC(=O)N(CCc1cccs1)Cc1ccco1,341.13182,[M+H]+,60.0,test,Cc1ccccc1NC(=O)N(CCc1cccs1)Cc1ccco1 +534080,CCOc1ccc2nc(NC(=O)CCCc3ccccc3)sc2c1,341.13182,[M+H]+,20.0,test,CCOc1ccc2nc(NC(=O)CCCc3ccccc3)sc2c1 +534081,CCOc1ccc2nc(NC(=O)CCCc3ccccc3)sc2c1,341.13182,[M+H]+,20.0,test,CCOc1ccc2nc(NC(=O)CCCc3ccccc3)sc2c1 +534082,CCOc1ccc2nc(NC(=O)CCCc3ccccc3)sc2c1,341.13182,[M+H]+,60.0,test,CCOc1ccc2nc(NC(=O)CCCc3ccccc3)sc2c1 +534083,CCOc1ccc2nc(NC(=O)CCCc3ccccc3)sc2c1,341.13182,[M+H]+,30.0,test,CCOc1ccc2nc(NC(=O)CCCc3ccccc3)sc2c1 +534084,CCOc1ccc2nc(NC(=O)CCCc3ccccc3)sc2c1,341.13182,[M+H]+,20.0,test,CCOc1ccc2nc(NC(=O)CCCc3ccccc3)sc2c1 +534085,CCOc1ccc2nc(NC(=O)CCCc3ccccc3)sc2c1,341.13182,[M+H]+,60.0,test,CCOc1ccc2nc(NC(=O)CCCc3ccccc3)sc2c1 +534086,CCOc1ccc2nc(NC(=O)CCCc3ccccc3)sc2c1,341.13182,[M+H]+,30.0,test,CCOc1ccc2nc(NC(=O)CCCc3ccccc3)sc2c1 +534087,CCOc1ccc2nc(NC(=O)CCCc3ccccc3)sc2c1,341.13182,[M+H]+,20.0,test,CCOc1ccc2nc(NC(=O)CCCc3ccccc3)sc2c1 +534088,COc1cc(S(=O)(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)c(OC)cc1,403.09693,[M-H]-,20.0,test,COc1ccc(OC)c(S(=O)(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)c1 +534089,COc1cc(S(=O)(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)c(OC)cc1,403.09693,[M-H]-,20.0,test,COc1ccc(OC)c(S(=O)(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)c1 +534090,COc1cc(S(=O)(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)c(OC)cc1,403.09693,[M-H]-,60.0,test,COc1ccc(OC)c(S(=O)(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)c1 +534091,COc1cc(S(=O)(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)c(OC)cc1,403.09693,[M-H]-,30.0,test,COc1ccc(OC)c(S(=O)(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)c1 +534092,COc1cc(S(=O)(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)c(OC)cc1,403.09693,[M-H]-,20.0,test,COc1ccc(OC)c(S(=O)(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)c1 +534093,COc1cc(S(=O)(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)c(OC)cc1,405.11148,[M+H]+,20.0,test,COc1ccc(OC)c(S(=O)(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)c1 +534094,COc1cc(S(=O)(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)c(OC)cc1,405.11148,[M+H]+,20.0,test,COc1ccc(OC)c(S(=O)(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)c1 +534095,COc1cc(S(=O)(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)c(OC)cc1,405.11148,[M+H]+,60.0,test,COc1ccc(OC)c(S(=O)(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)c1 +534096,COc1cc(S(=O)(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)c(OC)cc1,405.11148,[M+H]+,30.0,test,COc1ccc(OC)c(S(=O)(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)c1 +534097,COc1cc(S(=O)(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)c(OC)cc1,405.11148,[M+H]+,20.0,test,COc1ccc(OC)c(S(=O)(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)c1 +534098,CC(C)=CCc1c(C)c2c(cc1O)oc1cc(C)cc(O)c12,295.13397,[M-H]-,20.0,test,CC(C)=CCc1c(O)cc2oc3cc(C)cc(O)c3c2c1C +534099,CC(C)=CCc1c(C)c2c(cc1O)oc1cc(C)cc(O)c12,295.13397,[M-H]-,20.0,test,CC(C)=CCc1c(O)cc2oc3cc(C)cc(O)c3c2c1C +534100,CC(C)=CCc1c(C)c2c(cc1O)oc1cc(C)cc(O)c12,295.13397,[M-H]-,60.0,test,CC(C)=CCc1c(O)cc2oc3cc(C)cc(O)c3c2c1C +534101,CC(C)=CCc1c(C)c2c(cc1O)oc1cc(C)cc(O)c12,295.13397,[M-H]-,20.0,test,CC(C)=CCc1c(O)cc2oc3cc(C)cc(O)c3c2c1C +534102,CC(C)=CCc1c(C)c2c(cc1O)oc1cc(C)cc(O)c12,295.13397,[M-H]-,45.0,test,CC(C)=CCc1c(O)cc2oc3cc(C)cc(O)c3c2c1C +534103,O=C(/C=C/CCc1ccc(O)cc1)CCc1ccc(O)cc1,295.13397,[M-H]-,20.0,test,O=C(/C=C/CCc1ccc(O)cc1)CCc1ccc(O)cc1 +534104,O=C(/C=C/CCc1ccc(O)cc1)CCc1ccc(O)cc1,295.13397,[M-H]-,20.0,test,O=C(/C=C/CCc1ccc(O)cc1)CCc1ccc(O)cc1 +534105,O=C(/C=C/CCc1ccc(O)cc1)CCc1ccc(O)cc1,295.13397,[M-H]-,60.0,test,O=C(/C=C/CCc1ccc(O)cc1)CCc1ccc(O)cc1 +534106,O=C(/C=C/CCc1ccc(O)cc1)CCc1ccc(O)cc1,295.13397,[M-H]-,30.0,test,O=C(/C=C/CCc1ccc(O)cc1)CCc1ccc(O)cc1 +534107,O=C(/C=C/CCc1ccc(O)cc1)CCc1ccc(O)cc1,295.13397,[M-H]-,20.0,test,O=C(/C=C/CCc1ccc(O)cc1)CCc1ccc(O)cc1 +534108,O=C(/C=C/c1ccc(O)cc1)CCCCc1ccc(O)cc1,295.13397,[M-H]-,20.0,test,O=C(/C=C/c1ccc(O)cc1)CCCCc1ccc(O)cc1 +534109,O=C(/C=C/c1ccc(O)cc1)CCCCc1ccc(O)cc1,295.13397,[M-H]-,20.0,test,O=C(/C=C/c1ccc(O)cc1)CCCCc1ccc(O)cc1 +534110,O=C(/C=C/c1ccc(O)cc1)CCCCc1ccc(O)cc1,295.13397,[M-H]-,60.0,test,O=C(/C=C/c1ccc(O)cc1)CCCCc1ccc(O)cc1 +534111,O=C(/C=C/c1ccc(O)cc1)CCCCc1ccc(O)cc1,295.13397,[M-H]-,20.0,test,O=C(/C=C/c1ccc(O)cc1)CCCCc1ccc(O)cc1 +534112,O=C(/C=C/c1ccc(O)cc1)CCCCc1ccc(O)cc1,295.13397,[M-H]-,60.0,test,O=C(/C=C/c1ccc(O)cc1)CCCCc1ccc(O)cc1 +534113,O=C(/C=C/c1ccc(O)cc1)CCCCc1ccc(O)cc1,297.14852,[M+H]+,20.0,test,O=C(/C=C/c1ccc(O)cc1)CCCCc1ccc(O)cc1 +534114,O=C(/C=C/c1ccc(O)cc1)CCCCc1ccc(O)cc1,297.14852,[M+H]+,20.0,test,O=C(/C=C/c1ccc(O)cc1)CCCCc1ccc(O)cc1 +534115,O=C(/C=C/c1ccc(O)cc1)CCCCc1ccc(O)cc1,297.14852,[M+H]+,60.0,test,O=C(/C=C/c1ccc(O)cc1)CCCCc1ccc(O)cc1 +534116,O=C(/C=C/c1ccc(O)cc1)CCCCc1ccc(O)cc1,297.14852,[M+H]+,30.0,test,O=C(/C=C/c1ccc(O)cc1)CCCCc1ccc(O)cc1 +534117,O=C(/C=C/c1ccc(O)cc1)CCCCc1ccc(O)cc1,297.14852,[M+H]+,20.0,test,O=C(/C=C/c1ccc(O)cc1)CCCCc1ccc(O)cc1 +534118,CC(C)=CCc1c(C)c2c(cc1O)oc1cc(C)cc(O)c12,296.14124,[M]+,20.0,test,CC(C)=CCc1c(O)cc2oc3cc(C)cc(O)c3c2c1C +534119,CC(C)=CCc1c(C)c2c(cc1O)oc1cc(C)cc(O)c12,296.14124,[M]+,20.0,test,CC(C)=CCc1c(O)cc2oc3cc(C)cc(O)c3c2c1C +534120,CC(C)=CCc1c(C)c2c(cc1O)oc1cc(C)cc(O)c12,296.14124,[M]+,60.0,test,CC(C)=CCc1c(O)cc2oc3cc(C)cc(O)c3c2c1C +534121,CC(C)=CCc1c(C)c2c(cc1O)oc1cc(C)cc(O)c12,296.14124,[M]+,30.0,test,CC(C)=CCc1c(O)cc2oc3cc(C)cc(O)c3c2c1C +534122,CC(C)=CCc1c(C)c2c(cc1O)oc1cc(C)cc(O)c12,296.14124,[M]+,20.0,test,CC(C)=CCc1c(O)cc2oc3cc(C)cc(O)c3c2c1C +534123,C[C@@]12C[C@H](c3cocc3)O[C@@]13C[C@H](OC3=O)[C@H]1[C@H]2C[C@@H]2C[C@H]1C(=O)O2,379.09539,[M+Cl]-,20.0,test,C[C@@]12C[C@H](c3ccoc3)O[C@@]13C[C@H](OC3=O)[C@H]1[C@H]2C[C@@H]2C[C@H]1C(=O)O2 +534124,C[C@@]12C[C@H](c3cocc3)O[C@@]13C[C@H](OC3=O)[C@H]1[C@H]2C[C@@H]2C[C@H]1C(=O)O2,379.09539,[M+Cl]-,20.0,test,C[C@@]12C[C@H](c3ccoc3)O[C@@]13C[C@H](OC3=O)[C@H]1[C@H]2C[C@@H]2C[C@H]1C(=O)O2 +534125,C[C@@]12C[C@H](c3cocc3)O[C@@]13C[C@H](OC3=O)[C@H]1[C@H]2C[C@@H]2C[C@H]1C(=O)O2,379.09539,[M+Cl]-,60.0,test,C[C@@]12C[C@H](c3ccoc3)O[C@@]13C[C@H](OC3=O)[C@H]1[C@H]2C[C@@H]2C[C@H]1C(=O)O2 +534126,C[C@@]12C[C@H](c3cocc3)O[C@@]13C[C@H](OC3=O)[C@H]1[C@H]2C[C@@H]2C[C@H]1C(=O)O2,379.09539,[M+Cl]-,15.0,test,C[C@@]12C[C@H](c3ccoc3)O[C@@]13C[C@H](OC3=O)[C@H]1[C@H]2C[C@@H]2C[C@H]1C(=O)O2 +534127,C[C@@]12C[C@H](c3cocc3)O[C@@]13C[C@H](OC3=O)[C@H]1[C@H]2C[C@@H]2C[C@H]1C(=O)O2,379.09539,[M+Cl]-,20.0,test,C[C@@]12C[C@H](c3ccoc3)O[C@@]13C[C@H](OC3=O)[C@H]1[C@H]2C[C@@H]2C[C@H]1C(=O)O2 +534128,C[C@@]12C[C@H](c3cocc3)O[C@@]13C[C@H](OC3=O)[C@H]1[C@H]2C[C@@H]2C[C@H]1C(=O)O2,389.12419,[M+FA]-,20.0,test,C[C@@]12C[C@H](c3ccoc3)O[C@@]13C[C@H](OC3=O)[C@H]1[C@H]2C[C@@H]2C[C@H]1C(=O)O2 +534129,C[C@@]12C[C@H](c3cocc3)O[C@@]13C[C@H](OC3=O)[C@H]1[C@H]2C[C@@H]2C[C@H]1C(=O)O2,389.12419,[M+FA]-,20.0,test,C[C@@]12C[C@H](c3ccoc3)O[C@@]13C[C@H](OC3=O)[C@H]1[C@H]2C[C@@H]2C[C@H]1C(=O)O2 +534130,C[C@@]12C[C@H](c3cocc3)O[C@@]13C[C@H](OC3=O)[C@H]1[C@H]2C[C@@H]2C[C@H]1C(=O)O2,389.12419,[M+FA]-,60.0,test,C[C@@]12C[C@H](c3ccoc3)O[C@@]13C[C@H](OC3=O)[C@H]1[C@H]2C[C@@H]2C[C@H]1C(=O)O2 +534131,C[C@@]12C[C@H](c3cocc3)O[C@@]13C[C@H](OC3=O)[C@H]1[C@H]2C[C@@H]2C[C@H]1C(=O)O2,389.12419,[M+FA]-,15.0,test,C[C@@]12C[C@H](c3ccoc3)O[C@@]13C[C@H](OC3=O)[C@H]1[C@H]2C[C@@H]2C[C@H]1C(=O)O2 +534132,C[C@@]12C[C@H](c3cocc3)O[C@@]13C[C@H](OC3=O)[C@H]1[C@H]2C[C@@H]2C[C@H]1C(=O)O2,389.12419,[M+FA]-,20.0,test,C[C@@]12C[C@H](c3ccoc3)O[C@@]13C[C@H](OC3=O)[C@H]1[C@H]2C[C@@H]2C[C@H]1C(=O)O2 +534133,C[C@@]12C[C@H](c3cocc3)O[C@@]13C[C@H](OC3=O)[C@H]1[C@H]2C[C@@H]2C[C@H]1C(=O)O2,362.15981,[M+NH4]+,20.0,test,C[C@@]12C[C@H](c3ccoc3)O[C@@]13C[C@H](OC3=O)[C@H]1[C@H]2C[C@@H]2C[C@H]1C(=O)O2 +534134,C[C@@]12C[C@H](c3cocc3)O[C@@]13C[C@H](OC3=O)[C@H]1[C@H]2C[C@@H]2C[C@H]1C(=O)O2,362.15981,[M+NH4]+,20.0,test,C[C@@]12C[C@H](c3ccoc3)O[C@@]13C[C@H](OC3=O)[C@H]1[C@H]2C[C@@H]2C[C@H]1C(=O)O2 +534135,C[C@@]12C[C@H](c3cocc3)O[C@@]13C[C@H](OC3=O)[C@H]1[C@H]2C[C@@H]2C[C@H]1C(=O)O2,362.15981,[M+NH4]+,60.0,test,C[C@@]12C[C@H](c3ccoc3)O[C@@]13C[C@H](OC3=O)[C@H]1[C@H]2C[C@@H]2C[C@H]1C(=O)O2 +534136,C[C@@]12C[C@H](c3cocc3)O[C@@]13C[C@H](OC3=O)[C@H]1[C@H]2C[C@@H]2C[C@H]1C(=O)O2,362.15981,[M+NH4]+,30.0,test,C[C@@]12C[C@H](c3ccoc3)O[C@@]13C[C@H](OC3=O)[C@H]1[C@H]2C[C@@H]2C[C@H]1C(=O)O2 +534137,C[C@@]12C[C@H](c3cocc3)O[C@@]13C[C@H](OC3=O)[C@H]1[C@H]2C[C@@H]2C[C@H]1C(=O)O2,362.15981,[M+NH4]+,20.0,test,C[C@@]12C[C@H](c3ccoc3)O[C@@]13C[C@H](OC3=O)[C@H]1[C@H]2C[C@@H]2C[C@H]1C(=O)O2 +534138,CC1CC2(O)OC(=O)C3=C2C(CCC3)[C@@]12C[C@@H](c1cocc1)OC2=O,343.11871,[M-H]-,20.0,test,CC1CC2(O)OC(=O)C3=C2C(CCC3)[C@@]12C[C@@H](c1ccoc1)OC2=O +534139,CC1CC2(O)OC(=O)C3=C2C(CCC3)[C@@]12C[C@@H](c1cocc1)OC2=O,343.11871,[M-H]-,20.0,test,CC1CC2(O)OC(=O)C3=C2C(CCC3)[C@@]12C[C@@H](c1ccoc1)OC2=O +534140,CC1CC2(O)OC(=O)C3=C2C(CCC3)[C@@]12C[C@@H](c1cocc1)OC2=O,343.11871,[M-H]-,60.0,test,CC1CC2(O)OC(=O)C3=C2C(CCC3)[C@@]12C[C@@H](c1ccoc1)OC2=O +534141,CC1CC2(O)OC(=O)C3=C2C(CCC3)[C@@]12C[C@@H](c1cocc1)OC2=O,343.11871,[M-H]-,30.0,test,CC1CC2(O)OC(=O)C3=C2C(CCC3)[C@@]12C[C@@H](c1ccoc1)OC2=O +534142,CC1CC2(O)OC(=O)C3=C2C(CCC3)[C@@]12C[C@@H](c1cocc1)OC2=O,343.11871,[M-H]-,20.0,test,CC1CC2(O)OC(=O)C3=C2C(CCC3)[C@@]12C[C@@H](c1ccoc1)OC2=O +534143,CC1CC2(O)OC(=O)C3=C2C(CCC3)[C@@]12C[C@@H](c1cocc1)OC2=O,389.12419,[M+FA]-,20.0,test,CC1CC2(O)OC(=O)C3=C2C(CCC3)[C@@]12C[C@@H](c1ccoc1)OC2=O +534144,CC1CC2(O)OC(=O)C3=C2C(CCC3)[C@@]12C[C@@H](c1cocc1)OC2=O,389.12419,[M+FA]-,20.0,test,CC1CC2(O)OC(=O)C3=C2C(CCC3)[C@@]12C[C@@H](c1ccoc1)OC2=O +534145,CC1CC2(O)OC(=O)C3=C2C(CCC3)[C@@]12C[C@@H](c1cocc1)OC2=O,389.12419,[M+FA]-,60.0,test,CC1CC2(O)OC(=O)C3=C2C(CCC3)[C@@]12C[C@@H](c1ccoc1)OC2=O +534146,CC1CC2(O)OC(=O)C3=C2C(CCC3)[C@@]12C[C@@H](c1cocc1)OC2=O,389.12419,[M+FA]-,15.0,test,CC1CC2(O)OC(=O)C3=C2C(CCC3)[C@@]12C[C@@H](c1ccoc1)OC2=O +534147,CC1CC2(O)OC(=O)C3=C2C(CCC3)[C@@]12C[C@@H](c1cocc1)OC2=O,389.12419,[M+FA]-,20.0,test,CC1CC2(O)OC(=O)C3=C2C(CCC3)[C@@]12C[C@@H](c1ccoc1)OC2=O +534148,C[C@@H]1CC2OC(=O)C3=C2C(CCC3O)[C@@]12C[C@@H](c1cocc1)OC2=O,389.12419,[M+FA]-,20.0,test,C[C@@H]1CC2OC(=O)C3=C2C(CCC3O)[C@@]12C[C@@H](c1ccoc1)OC2=O +534149,C[C@@H]1CC2OC(=O)C3=C2C(CCC3O)[C@@]12C[C@@H](c1cocc1)OC2=O,389.12419,[M+FA]-,15.0,test,C[C@@H]1CC2OC(=O)C3=C2C(CCC3O)[C@@]12C[C@@H](c1ccoc1)OC2=O +534150,C[C@@H]1CC2OC(=O)C3=C2C(CCC3O)[C@@]12C[C@@H](c1cocc1)OC2=O,389.12419,[M+FA]-,20.0,test,C[C@@H]1CC2OC(=O)C3=C2C(CCC3O)[C@@]12C[C@@H](c1ccoc1)OC2=O +534151,C[C@@H]1CC(=O)C2=C(C1)C[C@@H](O)[C@@]1(O)C2C(=O)c2c(c(O)ccc2)[C@@H]1O,343.11871,[M-H]-,20.0,test,C[C@@H]1CC(=O)C2=C(C1)C[C@@H](O)[C@@]1(O)C2C(=O)c2cccc(O)c2[C@@H]1O +534152,C[C@@H]1CC(=O)C2=C(C1)C[C@@H](O)[C@@]1(O)C2C(=O)c2c(c(O)ccc2)[C@@H]1O,343.11871,[M-H]-,20.0,test,C[C@@H]1CC(=O)C2=C(C1)C[C@@H](O)[C@@]1(O)C2C(=O)c2cccc(O)c2[C@@H]1O +534153,C[C@@H]1CC(=O)C2=C(C1)C[C@@H](O)[C@@]1(O)C2C(=O)c2c(c(O)ccc2)[C@@H]1O,343.11871,[M-H]-,60.0,test,C[C@@H]1CC(=O)C2=C(C1)C[C@@H](O)[C@@]1(O)C2C(=O)c2cccc(O)c2[C@@H]1O +534154,C[C@@H]1CC(=O)C2=C(C1)C[C@@H](O)[C@@]1(O)C2C(=O)c2c(c(O)ccc2)[C@@H]1O,343.11871,[M-H]-,30.0,test,C[C@@H]1CC(=O)C2=C(C1)C[C@@H](O)[C@@]1(O)C2C(=O)c2cccc(O)c2[C@@H]1O +534155,C[C@@H]1CC(=O)C2=C(C1)C[C@@H](O)[C@@]1(O)C2C(=O)c2c(c(O)ccc2)[C@@H]1O,343.11871,[M-H]-,20.0,test,C[C@@H]1CC(=O)C2=C(C1)C[C@@H](O)[C@@]1(O)C2C(=O)c2cccc(O)c2[C@@H]1O +534156,CC1CC(=O)C2=C(CCC3(O)C(O)c4c(cccc4O)C(=O)C23O)C1,343.11871,[M-H]-,20.0,test,CC1CC(=O)C2=C(CCC3(O)C(O)c4c(O)cccc4C(=O)C23O)C1 +534157,CC1CC(=O)C2=C(CCC3(O)C(O)c4c(cccc4O)C(=O)C23O)C1,343.11871,[M-H]-,20.0,test,CC1CC(=O)C2=C(CCC3(O)C(O)c4c(O)cccc4C(=O)C23O)C1 +534158,CC1CC(=O)C2=C(CCC3(O)C(O)c4c(cccc4O)C(=O)C23O)C1,343.11871,[M-H]-,60.0,test,CC1CC(=O)C2=C(CCC3(O)C(O)c4c(O)cccc4C(=O)C23O)C1 +534159,CC1CC(=O)C2=C(CCC3(O)C(O)c4c(cccc4O)C(=O)C23O)C1,343.11871,[M-H]-,15.0,test,CC1CC(=O)C2=C(CCC3(O)C(O)c4c(O)cccc4C(=O)C23O)C1 +534160,CC1CC(=O)C2=C(CCC3(O)C(O)c4c(cccc4O)C(=O)C23O)C1,343.11871,[M-H]-,20.0,test,CC1CC(=O)C2=C(CCC3(O)C(O)c4c(O)cccc4C(=O)C23O)C1 +534161,C[C@@H]1[C@H](O)[C@@H]2OC(=O)C3=C2[C@H](CCC3)[C@@]12C[C@@H](c1cocc1)OC2=O,389.12419,[M+FA]-,20.0,test,C[C@@H]1[C@H](O)[C@@H]2OC(=O)C3=C2[C@H](CCC3)[C@@]12C[C@@H](c1ccoc1)OC2=O +534162,C[C@@H]1[C@H](O)[C@@H]2OC(=O)C3=C2[C@H](CCC3)[C@@]12C[C@@H](c1cocc1)OC2=O,389.12419,[M+FA]-,20.0,test,C[C@@H]1[C@H](O)[C@@H]2OC(=O)C3=C2[C@H](CCC3)[C@@]12C[C@@H](c1ccoc1)OC2=O +534163,C[C@@H]1[C@H](O)[C@@H]2OC(=O)C3=C2[C@H](CCC3)[C@@]12C[C@@H](c1cocc1)OC2=O,389.12419,[M+FA]-,60.0,test,C[C@@H]1[C@H](O)[C@@H]2OC(=O)C3=C2[C@H](CCC3)[C@@]12C[C@@H](c1ccoc1)OC2=O +534164,C[C@@H]1[C@H](O)[C@@H]2OC(=O)C3=C2[C@H](CCC3)[C@@]12C[C@@H](c1cocc1)OC2=O,389.12419,[M+FA]-,15.0,test,C[C@@H]1[C@H](O)[C@@H]2OC(=O)C3=C2[C@H](CCC3)[C@@]12C[C@@H](c1ccoc1)OC2=O +534165,C[C@@H]1[C@H](O)[C@@H]2OC(=O)C3=C2[C@H](CCC3)[C@@]12C[C@@H](c1cocc1)OC2=O,389.12419,[M+FA]-,20.0,test,C[C@@H]1[C@H](O)[C@@H]2OC(=O)C3=C2[C@H](CCC3)[C@@]12C[C@@H](c1ccoc1)OC2=O +534166,C/C=C(/C)C(=O)OC1c2c3oc(=O)ccc3ccc2OC(C)(C)C1O,327.1227,[M+H-H2O]+,20.0,test,C/C=C(/C)C(=O)OC1c2c(ccc3ccc(=O)oc23)OC(C)(C)C1O +534167,C/C=C(/C)C(=O)OC1c2c3oc(=O)ccc3ccc2OC(C)(C)C1O,327.1227,[M+H-H2O]+,20.0,test,C/C=C(/C)C(=O)OC1c2c(ccc3ccc(=O)oc23)OC(C)(C)C1O +534168,C/C=C(/C)C(=O)OC1c2c3oc(=O)ccc3ccc2OC(C)(C)C1O,327.1227,[M+H-H2O]+,60.0,test,C/C=C(/C)C(=O)OC1c2c(ccc3ccc(=O)oc23)OC(C)(C)C1O +534169,C/C=C(/C)C(=O)OC1c2c3oc(=O)ccc3ccc2OC(C)(C)C1O,327.1227,[M+H-H2O]+,30.0,test,C/C=C(/C)C(=O)OC1c2c(ccc3ccc(=O)oc23)OC(C)(C)C1O +534170,C/C=C(/C)C(=O)OC1c2c3oc(=O)ccc3ccc2OC(C)(C)C1O,327.1227,[M+H-H2O]+,20.0,test,C/C=C(/C)C(=O)OC1c2c(ccc3ccc(=O)oc23)OC(C)(C)C1O +534171,C/C=C(/C)C(=O)OC1c2c3oc(=O)ccc3ccc2OC(C)(C)C1O,345.13326,[M+H]+,20.0,test,C/C=C(/C)C(=O)OC1c2c(ccc3ccc(=O)oc23)OC(C)(C)C1O +534172,C/C=C(/C)C(=O)OC1c2c3oc(=O)ccc3ccc2OC(C)(C)C1O,345.13326,[M+H]+,20.0,test,C/C=C(/C)C(=O)OC1c2c(ccc3ccc(=O)oc23)OC(C)(C)C1O +534173,C/C=C(/C)C(=O)OC1c2c3oc(=O)ccc3ccc2OC(C)(C)C1O,345.13326,[M+H]+,60.0,test,C/C=C(/C)C(=O)OC1c2c(ccc3ccc(=O)oc23)OC(C)(C)C1O +534174,C/C=C(/C)C(=O)OC1c2c3oc(=O)ccc3ccc2OC(C)(C)C1O,345.13326,[M+H]+,15.0,test,C/C=C(/C)C(=O)OC1c2c(ccc3ccc(=O)oc23)OC(C)(C)C1O +534175,C/C=C(/C)C(=O)OC1c2c3oc(=O)ccc3ccc2OC(C)(C)C1O,345.13326,[M+H]+,20.0,test,C/C=C(/C)C(=O)OC1c2c(ccc3ccc(=O)oc23)OC(C)(C)C1O +534176,C/C=C(/C)C(=O)OC1c2c3oc(=O)ccc3ccc2OC(C)(C)C1O,362.15981,[M+NH4]+,20.0,test,C/C=C(/C)C(=O)OC1c2c(ccc3ccc(=O)oc23)OC(C)(C)C1O +534177,C/C=C(/C)C(=O)OC1c2c3oc(=O)ccc3ccc2OC(C)(C)C1O,362.15981,[M+NH4]+,20.0,test,C/C=C(/C)C(=O)OC1c2c(ccc3ccc(=O)oc23)OC(C)(C)C1O +534178,C/C=C(/C)C(=O)OC1c2c3oc(=O)ccc3ccc2OC(C)(C)C1O,362.15981,[M+NH4]+,60.0,test,C/C=C(/C)C(=O)OC1c2c(ccc3ccc(=O)oc23)OC(C)(C)C1O +534179,C/C=C(/C)C(=O)OC1c2c3oc(=O)ccc3ccc2OC(C)(C)C1O,362.15981,[M+NH4]+,30.0,test,C/C=C(/C)C(=O)OC1c2c(ccc3ccc(=O)oc23)OC(C)(C)C1O +534180,C/C=C(/C)C(=O)OC1c2c3oc(=O)ccc3ccc2OC(C)(C)C1O,362.15981,[M+NH4]+,20.0,test,C/C=C(/C)C(=O)OC1c2c(ccc3ccc(=O)oc23)OC(C)(C)C1O +534181,C[C@@H]1[C@H](O)[C@@H]2OC(=O)C3=C2[C@H](CCC3)[C@@]12C[C@@H](c1cocc1)OC2=O,327.1227,[M+H-H2O]+,20.0,test,C[C@@H]1[C@H](O)[C@@H]2OC(=O)C3=C2[C@H](CCC3)[C@@]12C[C@@H](c1ccoc1)OC2=O +534182,C[C@@H]1[C@H](O)[C@@H]2OC(=O)C3=C2[C@H](CCC3)[C@@]12C[C@@H](c1cocc1)OC2=O,327.1227,[M+H-H2O]+,20.0,test,C[C@@H]1[C@H](O)[C@@H]2OC(=O)C3=C2[C@H](CCC3)[C@@]12C[C@@H](c1ccoc1)OC2=O +534183,C[C@@H]1[C@H](O)[C@@H]2OC(=O)C3=C2[C@H](CCC3)[C@@]12C[C@@H](c1cocc1)OC2=O,327.1227,[M+H-H2O]+,45.0,test,C[C@@H]1[C@H](O)[C@@H]2OC(=O)C3=C2[C@H](CCC3)[C@@]12C[C@@H](c1ccoc1)OC2=O +534184,C[C@@H]1[C@H](O)[C@@H]2OC(=O)C3=C2[C@H](CCC3)[C@@]12C[C@@H](c1cocc1)OC2=O,345.13326,[M+H]+,20.0,test,C[C@@H]1[C@H](O)[C@@H]2OC(=O)C3=C2[C@H](CCC3)[C@@]12C[C@@H](c1ccoc1)OC2=O +534185,C[C@@H]1[C@H](O)[C@@H]2OC(=O)C3=C2[C@H](CCC3)[C@@]12C[C@@H](c1cocc1)OC2=O,345.13326,[M+H]+,20.0,test,C[C@@H]1[C@H](O)[C@@H]2OC(=O)C3=C2[C@H](CCC3)[C@@]12C[C@@H](c1ccoc1)OC2=O +534186,C[C@@H]1[C@H](O)[C@@H]2OC(=O)C3=C2[C@H](CCC3)[C@@]12C[C@@H](c1cocc1)OC2=O,345.13326,[M+H]+,60.0,test,C[C@@H]1[C@H](O)[C@@H]2OC(=O)C3=C2[C@H](CCC3)[C@@]12C[C@@H](c1ccoc1)OC2=O +534187,C[C@@H]1[C@H](O)[C@@H]2OC(=O)C3=C2[C@H](CCC3)[C@@]12C[C@@H](c1cocc1)OC2=O,345.13326,[M+H]+,30.0,test,C[C@@H]1[C@H](O)[C@@H]2OC(=O)C3=C2[C@H](CCC3)[C@@]12C[C@@H](c1ccoc1)OC2=O +534188,C[C@@H]1[C@H](O)[C@@H]2OC(=O)C3=C2[C@H](CCC3)[C@@]12C[C@@H](c1cocc1)OC2=O,345.13326,[M+H]+,20.0,test,C[C@@H]1[C@H](O)[C@@H]2OC(=O)C3=C2[C@H](CCC3)[C@@]12C[C@@H](c1ccoc1)OC2=O +534189,C[C@@H]1[C@H](O)[C@@H]2OC(=O)C3=C2[C@H](CCC3)[C@@]12C[C@@H](c1cocc1)OC2=O,345.13326,[M+H]+,60.0,test,C[C@@H]1[C@H](O)[C@@H]2OC(=O)C3=C2[C@H](CCC3)[C@@]12C[C@@H](c1ccoc1)OC2=O +534190,C[C@@H]1[C@H](O)[C@@H]2OC(=O)C3=C2[C@H](CCC3)[C@@]12C[C@@H](c1cocc1)OC2=O,345.13326,[M+H]+,30.0,test,C[C@@H]1[C@H](O)[C@@H]2OC(=O)C3=C2[C@H](CCC3)[C@@]12C[C@@H](c1ccoc1)OC2=O +534191,C[C@@H]1[C@H](O)[C@@H]2OC(=O)C3=C2[C@H](CCC3)[C@@]12C[C@@H](c1cocc1)OC2=O,345.13326,[M+H]+,20.0,test,C[C@@H]1[C@H](O)[C@@H]2OC(=O)C3=C2[C@H](CCC3)[C@@]12C[C@@H](c1ccoc1)OC2=O +534192,C[C@@H]1[C@H](O)[C@@H]2OC(=O)C3=C2[C@H](CCC3)[C@@]12C[C@@H](c1cocc1)OC2=O,362.15981,[M+NH4]+,20.0,test,C[C@@H]1[C@H](O)[C@@H]2OC(=O)C3=C2[C@H](CCC3)[C@@]12C[C@@H](c1ccoc1)OC2=O +534193,C[C@@H]1[C@H](O)[C@@H]2OC(=O)C3=C2[C@H](CCC3)[C@@]12C[C@@H](c1cocc1)OC2=O,362.15981,[M+NH4]+,20.0,test,C[C@@H]1[C@H](O)[C@@H]2OC(=O)C3=C2[C@H](CCC3)[C@@]12C[C@@H](c1ccoc1)OC2=O +534194,C[C@@H]1[C@H](O)[C@@H]2OC(=O)C3=C2[C@H](CCC3)[C@@]12C[C@@H](c1cocc1)OC2=O,362.15981,[M+NH4]+,60.0,test,C[C@@H]1[C@H](O)[C@@H]2OC(=O)C3=C2[C@H](CCC3)[C@@]12C[C@@H](c1ccoc1)OC2=O +534195,C[C@@H]1[C@H](O)[C@@H]2OC(=O)C3=C2[C@H](CCC3)[C@@]12C[C@@H](c1cocc1)OC2=O,362.15981,[M+NH4]+,15.0,test,C[C@@H]1[C@H](O)[C@@H]2OC(=O)C3=C2[C@H](CCC3)[C@@]12C[C@@H](c1ccoc1)OC2=O +534196,C[C@@H]1[C@H](O)[C@@H]2OC(=O)C3=C2[C@H](CCC3)[C@@]12C[C@@H](c1cocc1)OC2=O,362.15981,[M+NH4]+,20.0,test,C[C@@H]1[C@H](O)[C@@H]2OC(=O)C3=C2[C@H](CCC3)[C@@]12C[C@@H](c1ccoc1)OC2=O +534197,CC1CC(=O)C2=C(CCC3(O)C(O)c4c(cccc4O)C(=O)C23O)C1,345.13326,[M+H]+,30.0,test,CC1CC(=O)C2=C(CCC3(O)C(O)c4c(O)cccc4C(=O)C23O)C1 +534198,CC1CC(=O)C2=C(CCC3(O)C(O)c4c(cccc4O)C(=O)C23O)C1,345.13326,[M+H]+,30.0,test,CC1CC(=O)C2=C(CCC3(O)C(O)c4c(O)cccc4C(=O)C23O)C1 +534199,CC1CC(=O)C2=C(CCC3(O)C(O)c4c(cccc4O)C(=O)C23O)C1,345.13326,[M+H]+,20.0,test,CC1CC(=O)C2=C(CCC3(O)C(O)c4c(O)cccc4C(=O)C23O)C1 +534200,CC1CC(=O)C2=C(CCC3(O)C(O)c4c(cccc4O)C(=O)C23O)C1,345.13326,[M+H]+,60.0,test,CC1CC(=O)C2=C(CCC3(O)C(O)c4c(O)cccc4C(=O)C23O)C1 +534201,CC1CC(=O)C2=C(CCC3(O)C(O)c4c(cccc4O)C(=O)C23O)C1,345.13326,[M+H]+,30.0,test,CC1CC(=O)C2=C(CCC3(O)C(O)c4c(O)cccc4C(=O)C23O)C1 +534202,C[C@@H]1CC(=O)C2=C(C1)C[C@@H](O)[C@@]1(O)C2C(=O)c2c(c(O)ccc2)[C@@H]1O,345.13326,[M+H]+,15.0,test,C[C@@H]1CC(=O)C2=C(C1)C[C@@H](O)[C@@]1(O)C2C(=O)c2cccc(O)c2[C@@H]1O +534203,C[C@@H]1CC(=O)C2=C(C1)C[C@@H](O)[C@@]1(O)C2C(=O)c2c(c(O)ccc2)[C@@H]1O,345.13326,[M+H]+,15.0,test,C[C@@H]1CC(=O)C2=C(C1)C[C@@H](O)[C@@]1(O)C2C(=O)c2cccc(O)c2[C@@H]1O +534204,C[C@@H]1CC(=O)C2=C(C1)C[C@@H](O)[C@@]1(O)C2C(=O)c2c(c(O)ccc2)[C@@H]1O,345.13326,[M+H]+,20.0,test,C[C@@H]1CC(=O)C2=C(C1)C[C@@H](O)[C@@]1(O)C2C(=O)c2cccc(O)c2[C@@H]1O +534205,C[C@@H]1CC(=O)C2=C(C1)C[C@@H](O)[C@@]1(O)C2C(=O)c2c(c(O)ccc2)[C@@H]1O,345.13326,[M+H]+,60.0,test,C[C@@H]1CC(=O)C2=C(C1)C[C@@H](O)[C@@]1(O)C2C(=O)c2cccc(O)c2[C@@H]1O +534206,C[C@@H]1CC(=O)C2=C(C1)C[C@@H](O)[C@@]1(O)C2C(=O)c2c(c(O)ccc2)[C@@H]1O,345.13326,[M+H]+,15.0,test,C[C@@H]1CC(=O)C2=C(C1)C[C@@H](O)[C@@]1(O)C2C(=O)c2cccc(O)c2[C@@H]1O +534207,C=C(C)C(=O)O[C@H]1CC2=C[C@@H](C/C(C)=C/[C@H]3OC(=O)C(=C)[C@H]13)OC2=O,389.12419,[M+FA]-,20.0,test,C=C(C)C(=O)O[C@H]1CC2=C[C@@H](C/C(C)=C/[C@H]3OC(=O)C(=C)[C@H]13)OC2=O +534208,C=C(C)C(=O)O[C@H]1CC2=C[C@@H](C/C(C)=C/[C@H]3OC(=O)C(=C)[C@H]13)OC2=O,389.12419,[M+FA]-,60.0,test,C=C(C)C(=O)O[C@H]1CC2=C[C@@H](C/C(C)=C/[C@H]3OC(=O)C(=C)[C@H]13)OC2=O +534209,C=C(C)C(=O)O[C@H]1CC2=C[C@@H](C/C(C)=C/[C@H]3OC(=O)C(=C)[C@H]13)OC2=O,389.12419,[M+FA]-,15.0,test,C=C(C)C(=O)O[C@H]1CC2=C[C@@H](C/C(C)=C/[C@H]3OC(=O)C(=C)[C@H]13)OC2=O +534210,C=C(C)C(=O)O[C@H]1CC2=C[C@@H](C/C(C)=C/[C@H]3OC(=O)C(=C)[C@H]13)OC2=O,389.12419,[M+FA]-,20.0,test,C=C(C)C(=O)O[C@H]1CC2=C[C@@H](C/C(C)=C/[C@H]3OC(=O)C(=C)[C@H]13)OC2=O +534211,C=C(C)C(=O)O[C@H]1CC2=C[C@H](C/C(C)=C\[C@H]3OC(=O)C(=C)[C@H]13)OC2=O,389.12419,[M+FA]-,60.0,test,C=C(C)C(=O)O[C@H]1CC2=C[C@H](C/C(C)=C\[C@H]3OC(=O)C(=C)[C@H]13)OC2=O +534212,C=C(C)C(=O)O[C@H]1CC2=C[C@H](C/C(C)=C\[C@H]3OC(=O)C(=C)[C@H]13)OC2=O,389.12419,[M+FA]-,15.0,test,C=C(C)C(=O)O[C@H]1CC2=C[C@H](C/C(C)=C\[C@H]3OC(=O)C(=C)[C@H]13)OC2=O +534213,C=C(C)C(=O)O[C@H]1CC2=C[C@H](C/C(C)=C\[C@H]3OC(=O)C(=C)[C@H]13)OC2=O,389.12419,[M+FA]-,20.0,test,C=C(C)C(=O)O[C@H]1CC2=C[C@H](C/C(C)=C\[C@H]3OC(=O)C(=C)[C@H]13)OC2=O +534214,CC1CC(=O)C2C(O)(C1)CC(O)C13OC21C(=O)c1c(c(O)ccc1)C3O,359.11363,[M-H]-,20.0,test,CC1CC(=O)C2C(O)(C1)CC(O)C13OC21C(=O)c1cccc(O)c1C3O +534215,CC1CC(=O)C2C(O)(C1)CC(O)C13OC21C(=O)c1c(c(O)ccc1)C3O,359.11363,[M-H]-,20.0,test,CC1CC(=O)C2C(O)(C1)CC(O)C13OC21C(=O)c1cccc(O)c1C3O +534216,CC1CC(=O)C2C(O)(C1)CC(O)C13OC21C(=O)c1c(c(O)ccc1)C3O,359.11363,[M-H]-,60.0,test,CC1CC(=O)C2C(O)(C1)CC(O)C13OC21C(=O)c1cccc(O)c1C3O +534217,CC1CC(=O)C2C(O)(C1)CC(O)C13OC21C(=O)c1c(c(O)ccc1)C3O,359.11363,[M-H]-,15.0,test,CC1CC(=O)C2C(O)(C1)CC(O)C13OC21C(=O)c1cccc(O)c1C3O +534218,CC1CC(=O)C2C(O)(C1)CC(O)C13OC21C(=O)c1c(c(O)ccc1)C3O,359.11363,[M-H]-,20.0,test,CC1CC(=O)C2C(O)(C1)CC(O)C13OC21C(=O)c1cccc(O)c1C3O +534219,CC1CC(=O)C2C(O)(C1)CC(O)C13OC21C(=O)c1c(c(O)ccc1)C3O,359.11363,[M-H]-,60.0,test,CC1CC(=O)C2C(O)(C1)CC(O)C13OC21C(=O)c1cccc(O)c1C3O +534220,CC1CC(=O)C2C(O)(C1)CC(O)C13OC21C(=O)c1c(c(O)ccc1)C3O,359.11363,[M-H]-,15.0,test,CC1CC(=O)C2C(O)(C1)CC(O)C13OC21C(=O)c1cccc(O)c1C3O +534221,CC1CC(=O)C2C(O)(C1)CC(O)C13OC21C(=O)c1c(c(O)ccc1)C3O,359.11363,[M-H]-,20.0,test,CC1CC(=O)C2C(O)(C1)CC(O)C13OC21C(=O)c1cccc(O)c1C3O +534222,CC1CC(=O)C2C(O)(C1)CC(O)C13OC21C(=O)c1c(c(O)ccc1)C3O,395.0903,[M+Cl]-,20.0,test,CC1CC(=O)C2C(O)(C1)CC(O)C13OC21C(=O)c1cccc(O)c1C3O +534223,CC1CC(=O)C2C(O)(C1)CC(O)C13OC21C(=O)c1c(c(O)ccc1)C3O,395.0903,[M+Cl]-,20.0,test,CC1CC(=O)C2C(O)(C1)CC(O)C13OC21C(=O)c1cccc(O)c1C3O +534224,CC1CC(=O)C2C(O)(C1)CC(O)C13OC21C(=O)c1c(c(O)ccc1)C3O,395.0903,[M+Cl]-,60.0,test,CC1CC(=O)C2C(O)(C1)CC(O)C13OC21C(=O)c1cccc(O)c1C3O +534225,CC1CC(=O)C2C(O)(C1)CC(O)C13OC21C(=O)c1c(c(O)ccc1)C3O,395.0903,[M+Cl]-,15.0,test,CC1CC(=O)C2C(O)(C1)CC(O)C13OC21C(=O)c1cccc(O)c1C3O +534226,CC1CC(=O)C2C(O)(C1)CC(O)C13OC21C(=O)c1c(c(O)ccc1)C3O,395.0903,[M+Cl]-,20.0,test,CC1CC(=O)C2C(O)(C1)CC(O)C13OC21C(=O)c1cccc(O)c1C3O +534227,CC1CC(=O)C2C(O)(C1)CC(O)C13OC21C(=O)c1c(c(O)ccc1)C3O,405.11911,[M+FA]-,20.0,test,CC1CC(=O)C2C(O)(C1)CC(O)C13OC21C(=O)c1cccc(O)c1C3O +534228,CC1CC(=O)C2C(O)(C1)CC(O)C13OC21C(=O)c1c(c(O)ccc1)C3O,405.11911,[M+FA]-,20.0,test,CC1CC(=O)C2C(O)(C1)CC(O)C13OC21C(=O)c1cccc(O)c1C3O +534229,CC1CC(=O)C2C(O)(C1)CC(O)C13OC21C(=O)c1c(c(O)ccc1)C3O,405.11911,[M+FA]-,60.0,test,CC1CC(=O)C2C(O)(C1)CC(O)C13OC21C(=O)c1cccc(O)c1C3O +534230,CC1CC(=O)C2C(O)(C1)CC(O)C13OC21C(=O)c1c(c(O)ccc1)C3O,405.11911,[M+FA]-,15.0,test,CC1CC(=O)C2C(O)(C1)CC(O)C13OC21C(=O)c1cccc(O)c1C3O +534231,CC1CC(=O)C2C(O)(C1)CC(O)C13OC21C(=O)c1c(c(O)ccc1)C3O,405.11911,[M+FA]-,20.0,test,CC1CC(=O)C2C(O)(C1)CC(O)C13OC21C(=O)c1cccc(O)c1C3O +534232,CC1CC(=O)C2C(O)(C1)CC(O)C13OC1c1c(cccc1O)C(=O)C23O,359.11363,[M-H]-,20.0,test,CC1CC(=O)C2C(O)(C1)CC(O)C13OC1c1c(O)cccc1C(=O)C23O +534233,CC1CC(=O)C2C(O)(C1)CC(O)C13OC1c1c(cccc1O)C(=O)C23O,359.11363,[M-H]-,20.0,test,CC1CC(=O)C2C(O)(C1)CC(O)C13OC1c1c(O)cccc1C(=O)C23O +534234,CC1CC(=O)C2C(O)(C1)CC(O)C13OC1c1c(cccc1O)C(=O)C23O,359.11363,[M-H]-,60.0,test,CC1CC(=O)C2C(O)(C1)CC(O)C13OC1c1c(O)cccc1C(=O)C23O +534235,CC1CC(=O)C2C(O)(C1)CC(O)C13OC1c1c(cccc1O)C(=O)C23O,359.11363,[M-H]-,30.0,test,CC1CC(=O)C2C(O)(C1)CC(O)C13OC1c1c(O)cccc1C(=O)C23O +534236,CC1CC(=O)C2C(O)(C1)CC(O)C13OC1c1c(cccc1O)C(=O)C23O,359.11363,[M-H]-,20.0,test,CC1CC(=O)C2C(O)(C1)CC(O)C13OC1c1c(O)cccc1C(=O)C23O +534237,CC1CC(=O)C2C(O)(C1)CC(O)C13OC1c1c(cccc1O)C(=O)C23O,405.11911,[M+FA]-,30.0,test,CC1CC(=O)C2C(O)(C1)CC(O)C13OC1c1c(O)cccc1C(=O)C23O +534238,CC1CC(=O)C2C(O)(C1)CC(O)C13OC1c1c(cccc1O)C(=O)C23O,405.11911,[M+FA]-,30.0,test,CC1CC(=O)C2C(O)(C1)CC(O)C13OC1c1c(O)cccc1C(=O)C23O +534239,CC1CC(=O)C2C(O)(C1)CC(O)C13OC1c1c(cccc1O)C(=O)C23O,405.11911,[M+FA]-,60.0,test,CC1CC(=O)C2C(O)(C1)CC(O)C13OC1c1c(O)cccc1C(=O)C23O +534240,CC1CC(=O)C2C(O)(C1)CC(O)C13OC1c1c(cccc1O)C(=O)C23O,405.11911,[M+FA]-,30.0,test,CC1CC(=O)C2C(O)(C1)CC(O)C13OC1c1c(O)cccc1C(=O)C23O +534241,C[C@H]1CC(=O)C2=C(C1)C(O)C(O)[C@@]1(O)[C@H]2C(=O)c2c(c(O)ccc2)[C@@H]1O,359.11363,[M-H]-,30.0,test,C[C@H]1CC(=O)C2=C(C1)C(O)C(O)[C@@]1(O)[C@H]2C(=O)c2cccc(O)c2[C@@H]1O +534242,C[C@H]1CC(=O)C2=C(C1)C(O)C(O)[C@@]1(O)[C@H]2C(=O)c2c(c(O)ccc2)[C@@H]1O,359.11363,[M-H]-,30.0,test,C[C@H]1CC(=O)C2=C(C1)C(O)C(O)[C@@]1(O)[C@H]2C(=O)c2cccc(O)c2[C@@H]1O +534243,C[C@H]1CC(=O)C2=C(C1)C(O)C(O)[C@@]1(O)[C@H]2C(=O)c2c(c(O)ccc2)[C@@H]1O,359.11363,[M-H]-,20.0,test,C[C@H]1CC(=O)C2=C(C1)C(O)C(O)[C@@]1(O)[C@H]2C(=O)c2cccc(O)c2[C@@H]1O +534244,C[C@H]1CC(=O)C2=C(C1)C(O)C(O)[C@@]1(O)[C@H]2C(=O)c2c(c(O)ccc2)[C@@H]1O,359.11363,[M-H]-,60.0,test,C[C@H]1CC(=O)C2=C(C1)C(O)C(O)[C@@]1(O)[C@H]2C(=O)c2cccc(O)c2[C@@H]1O +534245,C[C@H]1CC(=O)C2=C(C1)C(O)C(O)[C@@]1(O)[C@H]2C(=O)c2c(c(O)ccc2)[C@@H]1O,359.11363,[M-H]-,30.0,test,C[C@H]1CC(=O)C2=C(C1)C(O)C(O)[C@@]1(O)[C@H]2C(=O)c2cccc(O)c2[C@@H]1O +534246,COC(=O)C1C(CC(C)=O)C=CC(O)C12Oc1cc(C)cc(O)c1C2=O,343.11762,[M+H-H2O]+,15.0,test,COC(=O)C1C(CC(C)=O)C=CC(O)C12Oc1cc(C)cc(O)c1C2=O +534247,COC(=O)C1C(CC(C)=O)C=CC(O)C12Oc1cc(C)cc(O)c1C2=O,343.11762,[M+H-H2O]+,15.0,test,COC(=O)C1C(CC(C)=O)C=CC(O)C12Oc1cc(C)cc(O)c1C2=O +534248,COC(=O)C1C(CC(C)=O)C=CC(O)C12Oc1cc(C)cc(O)c1C2=O,343.11762,[M+H-H2O]+,20.0,test,COC(=O)C1C(CC(C)=O)C=CC(O)C12Oc1cc(C)cc(O)c1C2=O +534249,COC(=O)C1C(CC(C)=O)C=CC(O)C12Oc1cc(C)cc(O)c1C2=O,343.11762,[M+H-H2O]+,60.0,test,COC(=O)C1C(CC(C)=O)C=CC(O)C12Oc1cc(C)cc(O)c1C2=O +534250,COC(=O)C1C(CC(C)=O)C=CC(O)C12Oc1cc(C)cc(O)c1C2=O,343.11762,[M+H-H2O]+,15.0,test,COC(=O)C1C(CC(C)=O)C=CC(O)C12Oc1cc(C)cc(O)c1C2=O +534251,COC(=O)C1C(CC(C)=O)C=CC(O)C12Oc1cc(C)cc(O)c1C2=O,361.12818,[M+H]+,20.0,test,COC(=O)C1C(CC(C)=O)C=CC(O)C12Oc1cc(C)cc(O)c1C2=O +534252,COC(=O)C1C(CC(C)=O)C=CC(O)C12Oc1cc(C)cc(O)c1C2=O,361.12818,[M+H]+,20.0,test,COC(=O)C1C(CC(C)=O)C=CC(O)C12Oc1cc(C)cc(O)c1C2=O +534253,COC(=O)C1C(CC(C)=O)C=CC(O)C12Oc1cc(C)cc(O)c1C2=O,361.12818,[M+H]+,60.0,test,COC(=O)C1C(CC(C)=O)C=CC(O)C12Oc1cc(C)cc(O)c1C2=O +534254,COC(=O)C1C(CC(C)=O)C=CC(O)C12Oc1cc(C)cc(O)c1C2=O,361.12818,[M+H]+,15.0,test,COC(=O)C1C(CC(C)=O)C=CC(O)C12Oc1cc(C)cc(O)c1C2=O +534255,COC(=O)C1C(CC(C)=O)C=CC(O)C12Oc1cc(C)cc(O)c1C2=O,361.12818,[M+H]+,20.0,test,COC(=O)C1C(CC(C)=O)C=CC(O)C12Oc1cc(C)cc(O)c1C2=O +534256,CC1CC(=O)C2C(O)(C1)CC(O)C13OC21C(=O)c1c(c(O)ccc1)C3O,325.10706,[M+H-2H2O]+,20.0,test,CC1CC(=O)C2C(O)(C1)CC(O)C13OC21C(=O)c1cccc(O)c1C3O +534257,CC1CC(=O)C2C(O)(C1)CC(O)C13OC21C(=O)c1c(c(O)ccc1)C3O,325.10706,[M+H-2H2O]+,20.0,test,CC1CC(=O)C2C(O)(C1)CC(O)C13OC21C(=O)c1cccc(O)c1C3O +534258,CC1CC(=O)C2C(O)(C1)CC(O)C13OC21C(=O)c1c(c(O)ccc1)C3O,325.10706,[M+H-2H2O]+,60.0,test,CC1CC(=O)C2C(O)(C1)CC(O)C13OC21C(=O)c1cccc(O)c1C3O +534259,CC1CC(=O)C2C(O)(C1)CC(O)C13OC21C(=O)c1c(c(O)ccc1)C3O,325.10706,[M+H-2H2O]+,30.0,test,CC1CC(=O)C2C(O)(C1)CC(O)C13OC21C(=O)c1cccc(O)c1C3O +534260,CC1CC(=O)C2C(O)(C1)CC(O)C13OC21C(=O)c1c(c(O)ccc1)C3O,325.10706,[M+H-2H2O]+,20.0,test,CC1CC(=O)C2C(O)(C1)CC(O)C13OC21C(=O)c1cccc(O)c1C3O +534261,CC1CC(=O)C2C(O)(C1)CC(O)C13OC21C(=O)c1c(c(O)ccc1)C3O,343.11762,[M+H-H2O]+,20.0,test,CC1CC(=O)C2C(O)(C1)CC(O)C13OC21C(=O)c1cccc(O)c1C3O +534262,CC1CC(=O)C2C(O)(C1)CC(O)C13OC21C(=O)c1c(c(O)ccc1)C3O,343.11762,[M+H-H2O]+,20.0,test,CC1CC(=O)C2C(O)(C1)CC(O)C13OC21C(=O)c1cccc(O)c1C3O +534263,CC1CC(=O)C2C(O)(C1)CC(O)C13OC21C(=O)c1c(c(O)ccc1)C3O,343.11762,[M+H-H2O]+,60.0,test,CC1CC(=O)C2C(O)(C1)CC(O)C13OC21C(=O)c1cccc(O)c1C3O +534264,CC1CC(=O)C2C(O)(C1)CC(O)C13OC21C(=O)c1c(c(O)ccc1)C3O,343.11762,[M+H-H2O]+,15.0,test,CC1CC(=O)C2C(O)(C1)CC(O)C13OC21C(=O)c1cccc(O)c1C3O +534265,CC1CC(=O)C2C(O)(C1)CC(O)C13OC21C(=O)c1c(c(O)ccc1)C3O,343.11762,[M+H-H2O]+,20.0,test,CC1CC(=O)C2C(O)(C1)CC(O)C13OC21C(=O)c1cccc(O)c1C3O +534266,CC1CC(=O)C2C(O)(C1)CC(O)C13OC21C(=O)c1c(c(O)ccc1)C3O,361.12818,[M+H]+,20.0,test,CC1CC(=O)C2C(O)(C1)CC(O)C13OC21C(=O)c1cccc(O)c1C3O +534267,CC1CC(=O)C2C(O)(C1)CC(O)C13OC21C(=O)c1c(c(O)ccc1)C3O,361.12818,[M+H]+,20.0,test,CC1CC(=O)C2C(O)(C1)CC(O)C13OC21C(=O)c1cccc(O)c1C3O +534268,CC1CC(=O)C2C(O)(C1)CC(O)C13OC21C(=O)c1c(c(O)ccc1)C3O,361.12818,[M+H]+,60.0,test,CC1CC(=O)C2C(O)(C1)CC(O)C13OC21C(=O)c1cccc(O)c1C3O +534269,CC1CC(=O)C2C(O)(C1)CC(O)C13OC21C(=O)c1c(c(O)ccc1)C3O,361.12818,[M+H]+,30.0,test,CC1CC(=O)C2C(O)(C1)CC(O)C13OC21C(=O)c1cccc(O)c1C3O +534270,CC1CC(=O)C2C(O)(C1)CC(O)C13OC21C(=O)c1c(c(O)ccc1)C3O,361.12818,[M+H]+,20.0,test,CC1CC(=O)C2C(O)(C1)CC(O)C13OC21C(=O)c1cccc(O)c1C3O +534271,C[C@H]1CC(=O)C2=C(C1)C(O)C(O)[C@@]1(O)[C@H]2C(=O)c2c(c(O)ccc2)[C@@H]1O,361.12818,[M+H]+,20.0,test,C[C@H]1CC(=O)C2=C(C1)C(O)C(O)[C@@]1(O)[C@H]2C(=O)c2cccc(O)c2[C@@H]1O +534272,C[C@H]1CC(=O)C2=C(C1)C(O)C(O)[C@@]1(O)[C@H]2C(=O)c2c(c(O)ccc2)[C@@H]1O,361.12818,[M+H]+,20.0,test,C[C@H]1CC(=O)C2=C(C1)C(O)C(O)[C@@]1(O)[C@H]2C(=O)c2cccc(O)c2[C@@H]1O +534273,C[C@H]1CC(=O)C2=C(C1)C(O)C(O)[C@@]1(O)[C@H]2C(=O)c2c(c(O)ccc2)[C@@H]1O,361.12818,[M+H]+,60.0,test,C[C@H]1CC(=O)C2=C(C1)C(O)C(O)[C@@]1(O)[C@H]2C(=O)c2cccc(O)c2[C@@H]1O +534274,C[C@H]1CC(=O)C2=C(C1)C(O)C(O)[C@@]1(O)[C@H]2C(=O)c2c(c(O)ccc2)[C@@H]1O,361.12818,[M+H]+,15.0,test,C[C@H]1CC(=O)C2=C(C1)C(O)C(O)[C@@]1(O)[C@H]2C(=O)c2cccc(O)c2[C@@H]1O +534275,C[C@H]1CC(=O)C2=C(C1)C(O)C(O)[C@@]1(O)[C@H]2C(=O)c2c(c(O)ccc2)[C@@H]1O,361.12818,[M+H]+,20.0,test,C[C@H]1CC(=O)C2=C(C1)C(O)C(O)[C@@]1(O)[C@H]2C(=O)c2cccc(O)c2[C@@H]1O +534276,C[C@H]1CC(=O)C2=C(C1)C(O)C(O)[C@@]1(O)[C@H]2C(=O)c2c(c(O)ccc2)[C@@H]1O,361.12818,[M+H]+,60.0,test,C[C@H]1CC(=O)C2=C(C1)C(O)C(O)[C@@]1(O)[C@H]2C(=O)c2cccc(O)c2[C@@H]1O +534277,C[C@H]1CC(=O)C2=C(C1)C(O)C(O)[C@@]1(O)[C@H]2C(=O)c2c(c(O)ccc2)[C@@H]1O,361.12818,[M+H]+,15.0,test,C[C@H]1CC(=O)C2=C(C1)C(O)C(O)[C@@]1(O)[C@H]2C(=O)c2cccc(O)c2[C@@H]1O +534278,C[C@H]1CC(=O)C2=C(C1)C(O)C(O)[C@@]1(O)[C@H]2C(=O)c2c(c(O)ccc2)[C@@H]1O,361.12818,[M+H]+,20.0,test,C[C@H]1CC(=O)C2=C(C1)C(O)C(O)[C@@]1(O)[C@H]2C(=O)c2cccc(O)c2[C@@H]1O +534279,Cc1c(NC(=O)Nc2c(O)c(S(=O)(=O)[C@H]3CCCNC3)c(Cl)cc2)cccc1F,440.08526,[M-H]-,20.0,test,Cc1c(F)cccc1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)[C@H]2CCCNC2)c1O +534280,Cc1c(NC(=O)Nc2c(O)c(S(=O)(=O)[C@H]3CCCNC3)c(Cl)cc2)cccc1F,440.08526,[M-H]-,20.0,test,Cc1c(F)cccc1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)[C@H]2CCCNC2)c1O +534281,Cc1c(NC(=O)Nc2c(O)c(S(=O)(=O)[C@H]3CCCNC3)c(Cl)cc2)cccc1F,440.08526,[M-H]-,60.0,test,Cc1c(F)cccc1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)[C@H]2CCCNC2)c1O +534282,Cc1c(NC(=O)Nc2c(O)c(S(=O)(=O)[C@H]3CCCNC3)c(Cl)cc2)cccc1F,440.08526,[M-H]-,15.0,test,Cc1c(F)cccc1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)[C@H]2CCCNC2)c1O +534283,Cc1c(NC(=O)Nc2c(O)c(S(=O)(=O)[C@H]3CCCNC3)c(Cl)cc2)cccc1F,440.08526,[M-H]-,20.0,test,Cc1c(F)cccc1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)[C@H]2CCCNC2)c1O +534284,Cc1c(NC(=O)Nc2c(O)c(S(=O)(=O)[C@H]3CCCNC3)c(Cl)cc2)cccc1F,441.09253,[M]+,15.0,test,Cc1c(F)cccc1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)[C@H]2CCCNC2)c1O +534285,Cc1c(NC(=O)Nc2c(O)c(S(=O)(=O)[C@H]3CCCNC3)c(Cl)cc2)cccc1F,441.09253,[M]+,20.0,test,Cc1c(F)cccc1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)[C@H]2CCCNC2)c1O +534286,Cc1c(NC(=O)Nc2c(O)c(S(=O)(=O)[C@H]3CCCNC3)c(Cl)cc2)cccc1F,441.09253,[M]+,60.0,test,Cc1c(F)cccc1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)[C@H]2CCCNC2)c1O +534287,Cc1c(NC(=O)Nc2c(O)c(S(=O)(=O)[C@H]3CCCNC3)c(Cl)cc2)cccc1F,441.09253,[M]+,15.0,test,Cc1c(F)cccc1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)[C@H]2CCCNC2)c1O +534288,Cc1c(NC(=O)Nc2c(O)c(S(=O)(=O)[C@H]3CCCNC3)c(Cl)cc2)cccc1F,442.09981,[M+H]+,20.0,test,Cc1c(F)cccc1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)[C@H]2CCCNC2)c1O +534289,Cc1c(NC(=O)Nc2c(O)c(S(=O)(=O)[C@H]3CCCNC3)c(Cl)cc2)cccc1F,442.09981,[M+H]+,20.0,test,Cc1c(F)cccc1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)[C@H]2CCCNC2)c1O +534290,Cc1c(NC(=O)Nc2c(O)c(S(=O)(=O)[C@H]3CCCNC3)c(Cl)cc2)cccc1F,442.09981,[M+H]+,60.0,test,Cc1c(F)cccc1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)[C@H]2CCCNC2)c1O +534291,Cc1c(NC(=O)Nc2c(O)c(S(=O)(=O)[C@H]3CCCNC3)c(Cl)cc2)cccc1F,442.09981,[M+H]+,30.0,test,Cc1c(F)cccc1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)[C@H]2CCCNC2)c1O +534292,Cc1c(NC(=O)Nc2c(O)c(S(=O)(=O)[C@H]3CCCNC3)c(Cl)cc2)cccc1F,442.09981,[M+H]+,20.0,test,Cc1c(F)cccc1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)[C@H]2CCCNC2)c1O +534293,Cc1c(NC(=O)Nc2c(O)c(S(=O)(=O)[C@H]3CCCNC3)c(Cl)cc2)cccc1F,442.09981,[M+H]+,60.0,test,Cc1c(F)cccc1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)[C@H]2CCCNC2)c1O +534294,Cc1c(NC(=O)Nc2c(O)c(S(=O)(=O)[C@H]3CCCNC3)c(Cl)cc2)cccc1F,442.09981,[M+H]+,30.0,test,Cc1c(F)cccc1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)[C@H]2CCCNC2)c1O +534295,Cc1c(NC(=O)Nc2c(O)c(S(=O)(=O)[C@H]3CCCNC3)c(Cl)cc2)cccc1F,442.09981,[M+H]+,20.0,test,Cc1c(F)cccc1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)[C@H]2CCCNC2)c1O +534296,CN1c2ccc(F)cc2N(CCNC(=O)C(C)(C)Oc2ccc(Cl)cc2)S1(=O)=O,440.08526,[M-H]-,20.0,test,CN1c2ccc(F)cc2N(CCNC(=O)C(C)(C)Oc2ccc(Cl)cc2)S1(=O)=O +534297,CN1c2ccc(F)cc2N(CCNC(=O)C(C)(C)Oc2ccc(Cl)cc2)S1(=O)=O,486.09074,[M+FA]-,15.0,test,CN1c2ccc(F)cc2N(CCNC(=O)C(C)(C)Oc2ccc(Cl)cc2)S1(=O)=O +534298,CN1c2ccc(F)cc2N(CCNC(=O)C(C)(C)Oc2ccc(Cl)cc2)S1(=O)=O,486.09074,[M+FA]-,15.0,test,CN1c2ccc(F)cc2N(CCNC(=O)C(C)(C)Oc2ccc(Cl)cc2)S1(=O)=O +534299,CN1c2ccc(F)cc2N(CCNC(=O)C(C)(C)Oc2ccc(Cl)cc2)S1(=O)=O,486.09074,[M+FA]-,60.0,test,CN1c2ccc(F)cc2N(CCNC(=O)C(C)(C)Oc2ccc(Cl)cc2)S1(=O)=O +534300,CN1c2ccc(F)cc2N(CCNC(=O)C(C)(C)Oc2ccc(Cl)cc2)S1(=O)=O,442.09981,[M+H]+,20.0,test,CN1c2ccc(F)cc2N(CCNC(=O)C(C)(C)Oc2ccc(Cl)cc2)S1(=O)=O +534301,CN1c2ccc(F)cc2N(CCNC(=O)C(C)(C)Oc2ccc(Cl)cc2)S1(=O)=O,442.09981,[M+H]+,20.0,test,CN1c2ccc(F)cc2N(CCNC(=O)C(C)(C)Oc2ccc(Cl)cc2)S1(=O)=O +534302,CN1c2ccc(F)cc2N(CCNC(=O)C(C)(C)Oc2ccc(Cl)cc2)S1(=O)=O,442.09981,[M+H]+,60.0,test,CN1c2ccc(F)cc2N(CCNC(=O)C(C)(C)Oc2ccc(Cl)cc2)S1(=O)=O +534303,CN1c2ccc(F)cc2N(CCNC(=O)C(C)(C)Oc2ccc(Cl)cc2)S1(=O)=O,442.09981,[M+H]+,15.0,test,CN1c2ccc(F)cc2N(CCNC(=O)C(C)(C)Oc2ccc(Cl)cc2)S1(=O)=O +534304,CN1c2ccc(F)cc2N(CCNC(=O)C(C)(C)Oc2ccc(Cl)cc2)S1(=O)=O,442.09981,[M+H]+,20.0,test,CN1c2ccc(F)cc2N(CCNC(=O)C(C)(C)Oc2ccc(Cl)cc2)S1(=O)=O +534305,O=C(CCc1cccc(Cl)c1)N1CCCC(Oc2ccncc2)C1,345.13643,[M+H]+,20.0,test,O=C(CCc1cccc(Cl)c1)N1CCCC(Oc2ccncc2)C1 +534306,O=C(CCc1cccc(Cl)c1)N1CCCC(Oc2ccncc2)C1,345.13643,[M+H]+,20.0,test,O=C(CCc1cccc(Cl)c1)N1CCCC(Oc2ccncc2)C1 +534307,O=C(CCc1cccc(Cl)c1)N1CCCC(Oc2ccncc2)C1,345.13643,[M+H]+,60.0,test,O=C(CCc1cccc(Cl)c1)N1CCCC(Oc2ccncc2)C1 +534308,O=C(CCc1cccc(Cl)c1)N1CCCC(Oc2ccncc2)C1,345.13643,[M+H]+,30.0,test,O=C(CCc1cccc(Cl)c1)N1CCCC(Oc2ccncc2)C1 +534309,O=C(CCc1cccc(Cl)c1)N1CCCC(Oc2ccncc2)C1,345.13643,[M+H]+,20.0,test,O=C(CCc1cccc(Cl)c1)N1CCCC(Oc2ccncc2)C1 +534310,O=C(CCc1ccccc1)N1CCC(Oc2ccncc2Cl)CC1,345.13643,[M+H]+,20.0,test,O=C(CCc1ccccc1)N1CCC(Oc2ccncc2Cl)CC1 +534311,O=C(CCc1ccccc1)N1CCC(Oc2ccncc2Cl)CC1,345.13643,[M+H]+,20.0,test,O=C(CCc1ccccc1)N1CCC(Oc2ccncc2Cl)CC1 +534312,O=C(CCc1ccccc1)N1CCC(Oc2ccncc2Cl)CC1,345.13643,[M+H]+,60.0,test,O=C(CCc1ccccc1)N1CCC(Oc2ccncc2Cl)CC1 +534313,O=C(CCc1ccccc1)N1CCC(Oc2ccncc2Cl)CC1,345.13643,[M+H]+,15.0,test,O=C(CCc1ccccc1)N1CCC(Oc2ccncc2Cl)CC1 +534314,O=C(CCc1ccccc1)N1CCC(Oc2ccncc2Cl)CC1,345.13643,[M+H]+,20.0,test,O=C(CCc1ccccc1)N1CCC(Oc2ccncc2Cl)CC1 +534315,O=C(CCc1ccccc1)N1CCC(Oc2ccncc2Cl)CC1,345.13643,[M+H]+,15.0,test,O=C(CCc1ccccc1)N1CCC(Oc2ccncc2Cl)CC1 +534316,O=C(CCc1ccccc1)N1CCC(Oc2ccncc2Cl)CC1,345.13643,[M+H]+,20.0,test,O=C(CCc1ccccc1)N1CCC(Oc2ccncc2Cl)CC1 +534317,O=C(CCc1ccccc1)N1CCC(Oc2ccncc2Cl)CC1,345.13643,[M+H]+,60.0,test,O=C(CCc1ccccc1)N1CCC(Oc2ccncc2Cl)CC1 +534318,Cc1cc(OCC2CCCN(C(=O)c3ccc(Cl)cc3)C2)ccn1,345.13643,[M+H]+,20.0,test,Cc1cc(OCC2CCCN(C(=O)c3ccc(Cl)cc3)C2)ccn1 +534319,Cc1cc(OCC2CCCN(C(=O)c3ccc(Cl)cc3)C2)ccn1,345.13643,[M+H]+,20.0,test,Cc1cc(OCC2CCCN(C(=O)c3ccc(Cl)cc3)C2)ccn1 +534320,Cc1cc(OCC2CCCN(C(=O)c3ccc(Cl)cc3)C2)ccn1,345.13643,[M+H]+,60.0,test,Cc1cc(OCC2CCCN(C(=O)c3ccc(Cl)cc3)C2)ccn1 +534321,Cc1cc(OCC2CCCN(C(=O)c3ccc(Cl)cc3)C2)ccn1,345.13643,[M+H]+,15.0,test,Cc1cc(OCC2CCCN(C(=O)c3ccc(Cl)cc3)C2)ccn1 +534322,Cc1cc(OCC2CCCN(C(=O)c3ccc(Cl)cc3)C2)ccn1,345.13643,[M+H]+,20.0,test,Cc1cc(OCC2CCCN(C(=O)c3ccc(Cl)cc3)C2)ccn1 +534323,Cc1cc(OCC2CCCN(C(=O)c3ccc(Cl)cc3)C2)ccn1,345.13643,[M+H]+,60.0,test,Cc1cc(OCC2CCCN(C(=O)c3ccc(Cl)cc3)C2)ccn1 +534324,Cc1cc(OCC2CCCN(C(=O)c3ccc(Cl)cc3)C2)ccn1,345.13643,[M+H]+,15.0,test,Cc1cc(OCC2CCCN(C(=O)c3ccc(Cl)cc3)C2)ccn1 +534325,Cc1cc(OCC2CCCN(C(=O)c3ccc(Cl)cc3)C2)ccn1,345.13643,[M+H]+,20.0,test,Cc1cc(OCC2CCCN(C(=O)c3ccc(Cl)cc3)C2)ccn1 +534326,Cc1cccnc1OCC1CCN(C(=O)c2ccccc2Cl)CC1,345.13643,[M+H]+,20.0,test,Cc1cccnc1OCC1CCN(C(=O)c2ccccc2Cl)CC1 +534327,Cc1cccnc1OCC1CCN(C(=O)c2ccccc2Cl)CC1,345.13643,[M+H]+,20.0,test,Cc1cccnc1OCC1CCN(C(=O)c2ccccc2Cl)CC1 +534328,Cc1cccnc1OCC1CCN(C(=O)c2ccccc2Cl)CC1,345.13643,[M+H]+,60.0,test,Cc1cccnc1OCC1CCN(C(=O)c2ccccc2Cl)CC1 +534329,Cc1cccnc1OCC1CCN(C(=O)c2ccccc2Cl)CC1,345.13643,[M+H]+,15.0,test,Cc1cccnc1OCC1CCN(C(=O)c2ccccc2Cl)CC1 +534330,Cc1cccnc1OCC1CCN(C(=O)c2ccccc2Cl)CC1,345.13643,[M+H]+,20.0,test,Cc1cccnc1OCC1CCN(C(=O)c2ccccc2Cl)CC1 +534331,Cc1cccnc1OCC1CCN(C(=O)c2ccccc2Cl)CC1,345.13643,[M+H]+,60.0,test,Cc1cccnc1OCC1CCN(C(=O)c2ccccc2Cl)CC1 +534332,Cc1cccnc1OCC1CCN(C(=O)c2ccccc2Cl)CC1,345.13643,[M+H]+,20.0,test,Cc1cccnc1OCC1CCN(C(=O)c2ccccc2Cl)CC1 +534333,Cc1cccnc1OCC1CCN(C(=O)c2ccccc2Cl)CC1,345.13643,[M+H]+,15.0,test,Cc1cccnc1OCC1CCN(C(=O)c2ccccc2Cl)CC1 +534334,Cc1ccc(C(=O)N2CCC(Oc3ncccc3Cl)CC2)cc1C,345.13643,[M+H]+,20.0,test,Cc1ccc(C(=O)N2CCC(Oc3ncccc3Cl)CC2)cc1C +534335,Cc1ccc(C(=O)N2CCC(Oc3ncccc3Cl)CC2)cc1C,345.13643,[M+H]+,20.0,test,Cc1ccc(C(=O)N2CCC(Oc3ncccc3Cl)CC2)cc1C +534336,Cc1ccc(C(=O)N2CCC(Oc3ncccc3Cl)CC2)cc1C,345.13643,[M+H]+,60.0,test,Cc1ccc(C(=O)N2CCC(Oc3ncccc3Cl)CC2)cc1C +534337,Cc1ccc(C(=O)N2CCC(Oc3ncccc3Cl)CC2)cc1C,345.13643,[M+H]+,15.0,test,Cc1ccc(C(=O)N2CCC(Oc3ncccc3Cl)CC2)cc1C +534338,Cc1ccc(C(=O)N2CCC(Oc3ncccc3Cl)CC2)cc1C,345.13643,[M+H]+,20.0,test,Cc1ccc(C(=O)N2CCC(Oc3ncccc3Cl)CC2)cc1C +534339,Cc1cc(C)c(C(=O)N2CCC(O)(c3ccc(Cl)cc3)CC2)c(=O)[nH]1,359.11679,[M-H]-,20.0,test,Cc1cc(C)c(C(=O)N2CCC(O)(c3ccc(Cl)cc3)CC2)c(=O)[nH]1 +534340,Cc1cc(C)c(C(=O)N2CCC(O)(c3ccc(Cl)cc3)CC2)c(=O)[nH]1,359.11679,[M-H]-,20.0,test,Cc1cc(C)c(C(=O)N2CCC(O)(c3ccc(Cl)cc3)CC2)c(=O)[nH]1 +534341,Cc1cc(C)c(C(=O)N2CCC(O)(c3ccc(Cl)cc3)CC2)c(=O)[nH]1,359.11679,[M-H]-,20.0,test,Cc1cc(C)c(C(=O)N2CCC(O)(c3ccc(Cl)cc3)CC2)c(=O)[nH]1 +534342,Cc1cc(C)c(C(=O)N2CCC(O)(c3ccc(Cl)cc3)CC2)c(=O)[nH]1,343.12079,[M+H-H2O]+,20.0,test,Cc1cc(C)c(C(=O)N2CCC(O)(c3ccc(Cl)cc3)CC2)c(=O)[nH]1 +534343,Cc1cc(C)c(C(=O)N2CCC(O)(c3ccc(Cl)cc3)CC2)c(=O)[nH]1,343.12079,[M+H-H2O]+,20.0,test,Cc1cc(C)c(C(=O)N2CCC(O)(c3ccc(Cl)cc3)CC2)c(=O)[nH]1 +534344,Cc1cc(C)c(C(=O)N2CCC(O)(c3ccc(Cl)cc3)CC2)c(=O)[nH]1,343.12079,[M+H-H2O]+,60.0,test,Cc1cc(C)c(C(=O)N2CCC(O)(c3ccc(Cl)cc3)CC2)c(=O)[nH]1 +534345,Cc1cc(C)c(C(=O)N2CCC(O)(c3ccc(Cl)cc3)CC2)c(=O)[nH]1,343.12079,[M+H-H2O]+,15.0,test,Cc1cc(C)c(C(=O)N2CCC(O)(c3ccc(Cl)cc3)CC2)c(=O)[nH]1 +534346,Cc1cc(C)c(C(=O)N2CCC(O)(c3ccc(Cl)cc3)CC2)c(=O)[nH]1,343.12079,[M+H-H2O]+,20.0,test,Cc1cc(C)c(C(=O)N2CCC(O)(c3ccc(Cl)cc3)CC2)c(=O)[nH]1 +534347,Cc1cc(C)c(C(=O)N2CCC(O)(c3ccc(Cl)cc3)CC2)c(=O)[nH]1,361.13135,[M+H]+,20.0,test,Cc1cc(C)c(C(=O)N2CCC(O)(c3ccc(Cl)cc3)CC2)c(=O)[nH]1 +534348,O=C(CNc1cc(Cl)ccc1)NC1CCCN(c2c3cc[nH]c3ncn2)C1,385.15381,[M+H]+,20.0,test,O=C(CNc1cccc(Cl)c1)NC1CCCN(c2ncnc3[nH]ccc23)C1 +534349,O=C(CNc1cc(Cl)ccc1)NC1CCCN(c2c3cc[nH]c3ncn2)C1,385.15381,[M+H]+,20.0,test,O=C(CNc1cccc(Cl)c1)NC1CCCN(c2ncnc3[nH]ccc23)C1 +534350,O=C(CNc1cc(Cl)ccc1)NC1CCCN(c2c3cc[nH]c3ncn2)C1,385.15381,[M+H]+,60.0,test,O=C(CNc1cccc(Cl)c1)NC1CCCN(c2ncnc3[nH]ccc23)C1 +534351,O=C(CNc1cc(Cl)ccc1)NC1CCCN(c2c3cc[nH]c3ncn2)C1,385.15381,[M+H]+,20.0,test,O=C(CNc1cccc(Cl)c1)NC1CCCN(c2ncnc3[nH]ccc23)C1 +534352,O=C(CNc1cc(Cl)ccc1)NC1CCCN(c2c3cc[nH]c3ncn2)C1,385.15381,[M+H]+,45.0,test,O=C(CNc1cccc(Cl)c1)NC1CCCN(c2ncnc3[nH]ccc23)C1 +534353,Cc1nn(-c2ncc(NC(=O)c3c(C(F)(F)F)n(C(C)(C)C)nc3)cc2)c(C)c1,405.16562,[M-H]-,20.0,test,Cc1cc(C)n(-c2ccc(NC(=O)c3cnn(C(C)(C)C)c3C(F)(F)F)cn2)n1 +534354,Cc1nn(-c2ncc(NC(=O)c3c(C(F)(F)F)n(C(C)(C)C)nc3)cc2)c(C)c1,405.16562,[M-H]-,20.0,test,Cc1cc(C)n(-c2ccc(NC(=O)c3cnn(C(C)(C)C)c3C(F)(F)F)cn2)n1 +534355,Cc1nn(-c2ncc(NC(=O)c3c(C(F)(F)F)n(C(C)(C)C)nc3)cc2)c(C)c1,405.16562,[M-H]-,60.0,test,Cc1cc(C)n(-c2ccc(NC(=O)c3cnn(C(C)(C)C)c3C(F)(F)F)cn2)n1 +534356,Cc1nn(-c2ncc(NC(=O)c3c(C(F)(F)F)n(C(C)(C)C)nc3)cc2)c(C)c1,405.16562,[M-H]-,30.0,test,Cc1cc(C)n(-c2ccc(NC(=O)c3cnn(C(C)(C)C)c3C(F)(F)F)cn2)n1 +534357,Cc1nn(-c2ncc(NC(=O)c3c(C(F)(F)F)n(C(C)(C)C)nc3)cc2)c(C)c1,405.16562,[M-H]-,20.0,test,Cc1cc(C)n(-c2ccc(NC(=O)c3cnn(C(C)(C)C)c3C(F)(F)F)cn2)n1 +534358,Cc1nn(-c2ncc(NC(=O)c3c(C(F)(F)F)n(C(C)(C)C)nc3)cc2)c(C)c1,405.16562,[M-H]-,60.0,test,Cc1cc(C)n(-c2ccc(NC(=O)c3cnn(C(C)(C)C)c3C(F)(F)F)cn2)n1 +534359,Cc1nn(-c2ncc(NC(=O)c3c(C(F)(F)F)n(C(C)(C)C)nc3)cc2)c(C)c1,405.16562,[M-H]-,30.0,test,Cc1cc(C)n(-c2ccc(NC(=O)c3cnn(C(C)(C)C)c3C(F)(F)F)cn2)n1 +534360,Cc1nn(-c2ncc(NC(=O)c3c(C(F)(F)F)n(C(C)(C)C)nc3)cc2)c(C)c1,405.16562,[M-H]-,20.0,test,Cc1cc(C)n(-c2ccc(NC(=O)c3cnn(C(C)(C)C)c3C(F)(F)F)cn2)n1 +534361,Cc1nn(-c2ncc(NC(=O)c3c(C(F)(F)F)n(C(C)(C)C)nc3)cc2)c(C)c1,441.14229,[M+Cl]-,20.0,test,Cc1cc(C)n(-c2ccc(NC(=O)c3cnn(C(C)(C)C)c3C(F)(F)F)cn2)n1 +534362,Cc1nn(-c2ncc(NC(=O)c3c(C(F)(F)F)n(C(C)(C)C)nc3)cc2)c(C)c1,441.14229,[M+Cl]-,20.0,test,Cc1cc(C)n(-c2ccc(NC(=O)c3cnn(C(C)(C)C)c3C(F)(F)F)cn2)n1 +534363,Cc1nn(-c2ncc(NC(=O)c3c(C(F)(F)F)n(C(C)(C)C)nc3)cc2)c(C)c1,441.14229,[M+Cl]-,60.0,test,Cc1cc(C)n(-c2ccc(NC(=O)c3cnn(C(C)(C)C)c3C(F)(F)F)cn2)n1 +534364,Cc1nn(-c2ncc(NC(=O)c3c(C(F)(F)F)n(C(C)(C)C)nc3)cc2)c(C)c1,441.14229,[M+Cl]-,15.0,test,Cc1cc(C)n(-c2ccc(NC(=O)c3cnn(C(C)(C)C)c3C(F)(F)F)cn2)n1 +534365,Cc1nn(-c2ncc(NC(=O)c3c(C(F)(F)F)n(C(C)(C)C)nc3)cc2)c(C)c1,441.14229,[M+Cl]-,20.0,test,Cc1cc(C)n(-c2ccc(NC(=O)c3cnn(C(C)(C)C)c3C(F)(F)F)cn2)n1 +534366,Cc1nn(-c2ncc(NC(=O)c3c(C(F)(F)F)n(C(C)(C)C)nc3)cc2)c(C)c1,407.18017,[M+H]+,20.0,test,Cc1cc(C)n(-c2ccc(NC(=O)c3cnn(C(C)(C)C)c3C(F)(F)F)cn2)n1 +534367,Cc1nn(-c2ncc(NC(=O)c3c(C(F)(F)F)n(C(C)(C)C)nc3)cc2)c(C)c1,407.18017,[M+H]+,20.0,test,Cc1cc(C)n(-c2ccc(NC(=O)c3cnn(C(C)(C)C)c3C(F)(F)F)cn2)n1 +534368,Cc1nn(-c2ncc(NC(=O)c3c(C(F)(F)F)n(C(C)(C)C)nc3)cc2)c(C)c1,407.18017,[M+H]+,60.0,test,Cc1cc(C)n(-c2ccc(NC(=O)c3cnn(C(C)(C)C)c3C(F)(F)F)cn2)n1 +534369,Cc1nn(-c2ncc(NC(=O)c3c(C(F)(F)F)n(C(C)(C)C)nc3)cc2)c(C)c1,407.18017,[M+H]+,30.0,test,Cc1cc(C)n(-c2ccc(NC(=O)c3cnn(C(C)(C)C)c3C(F)(F)F)cn2)n1 +534370,Cc1nn(-c2ncc(NC(=O)c3c(C(F)(F)F)n(C(C)(C)C)nc3)cc2)c(C)c1,407.18017,[M+H]+,20.0,test,Cc1cc(C)n(-c2ccc(NC(=O)c3cnn(C(C)(C)C)c3C(F)(F)F)cn2)n1 +534371,Cc1nn(-c2ncc(NC(=O)c3c(C(F)(F)F)n(C(C)(C)C)nc3)cc2)c(C)c1,407.18017,[M+H]+,60.0,test,Cc1cc(C)n(-c2ccc(NC(=O)c3cnn(C(C)(C)C)c3C(F)(F)F)cn2)n1 +534372,Cc1nn(-c2ncc(NC(=O)c3c(C(F)(F)F)n(C(C)(C)C)nc3)cc2)c(C)c1,407.18017,[M+H]+,30.0,test,Cc1cc(C)n(-c2ccc(NC(=O)c3cnn(C(C)(C)C)c3C(F)(F)F)cn2)n1 +534373,Cc1nn(-c2ncc(NC(=O)c3c(C(F)(F)F)n(C(C)(C)C)nc3)cc2)c(C)c1,407.18017,[M+H]+,20.0,test,Cc1cc(C)n(-c2ccc(NC(=O)c3cnn(C(C)(C)C)c3C(F)(F)F)cn2)n1 +534374,CC1CN=C2C=C(N3CCN(C(=O)Nc4ccc(C(F)(F)F)cc4)CC3)N=CN21,405.16562,[M-H]-,20.0,test,CC1CN=C2C=C(N3CCN(C(=O)Nc4ccc(C(F)(F)F)cc4)CC3)N=CN21 +534375,CC1CN=C2C=C(N3CCN(C(=O)Nc4ccc(C(F)(F)F)cc4)CC3)N=CN21,405.16562,[M-H]-,20.0,test,CC1CN=C2C=C(N3CCN(C(=O)Nc4ccc(C(F)(F)F)cc4)CC3)N=CN21 +534376,CC1CN=C2C=C(N3CCN(C(=O)Nc4ccc(C(F)(F)F)cc4)CC3)N=CN21,405.16562,[M-H]-,60.0,test,CC1CN=C2C=C(N3CCN(C(=O)Nc4ccc(C(F)(F)F)cc4)CC3)N=CN21 +534377,CC1CN=C2C=C(N3CCN(C(=O)Nc4ccc(C(F)(F)F)cc4)CC3)N=CN21,405.16562,[M-H]-,30.0,test,CC1CN=C2C=C(N3CCN(C(=O)Nc4ccc(C(F)(F)F)cc4)CC3)N=CN21 +534378,CC1CN=C2C=C(N3CCN(C(=O)Nc4ccc(C(F)(F)F)cc4)CC3)N=CN21,405.16562,[M-H]-,20.0,test,CC1CN=C2C=C(N3CCN(C(=O)Nc4ccc(C(F)(F)F)cc4)CC3)N=CN21 +534379,CC1CN=C2C=C(N3CCN(C(=O)Nc4ccc(C(F)(F)F)cc4)CC3)N=CN21,405.16562,[M-H]-,45.0,test,CC1CN=C2C=C(N3CCN(C(=O)Nc4ccc(C(F)(F)F)cc4)CC3)N=CN21 +534380,CC1CN=C2C=C(N3CCN(C(=O)Nc4ccc(C(F)(F)F)cc4)CC3)N=CN21,405.16562,[M-H]-,20.0,test,CC1CN=C2C=C(N3CCN(C(=O)Nc4ccc(C(F)(F)F)cc4)CC3)N=CN21 +534381,CC1CN=C2C=C(N3CCN(C(=O)Nc4ccc(C(F)(F)F)cc4)CC3)N=CN21,405.16562,[M-H]-,60.0,test,CC1CN=C2C=C(N3CCN(C(=O)Nc4ccc(C(F)(F)F)cc4)CC3)N=CN21 +534382,CC1CN=C2C=C(N3CCN(C(=O)Nc4ccc(C(F)(F)F)cc4)CC3)N=CN21,407.18017,[M+H]+,45.0,test,CC1CN=C2C=C(N3CCN(C(=O)Nc4ccc(C(F)(F)F)cc4)CC3)N=CN21 +534383,CC1CN=C2C=C(N3CCN(C(=O)Nc4ccc(C(F)(F)F)cc4)CC3)N=CN21,407.18017,[M+H]+,45.0,test,CC1CN=C2C=C(N3CCN(C(=O)Nc4ccc(C(F)(F)F)cc4)CC3)N=CN21 +534384,CC1CN=C2C=C(N3CCN(C(=O)Nc4ccc(C(F)(F)F)cc4)CC3)N=CN21,407.18017,[M+H]+,45.0,test,CC1CN=C2C=C(N3CCN(C(=O)Nc4ccc(C(F)(F)F)cc4)CC3)N=CN21 +534385,CC1CN=C2C=C(N3CCN(C(=O)Nc4ccc(C(F)(F)F)cc4)CC3)N=CN21,407.18017,[M+H]+,20.0,test,CC1CN=C2C=C(N3CCN(C(=O)Nc4ccc(C(F)(F)F)cc4)CC3)N=CN21 +534386,CC1CN=C2C=C(N3CCN(C(=O)Nc4ccc(C(F)(F)F)cc4)CC3)N=CN21,407.18017,[M+H]+,60.0,test,CC1CN=C2C=C(N3CCN(C(=O)Nc4ccc(C(F)(F)F)cc4)CC3)N=CN21 +534387,CC1CN=C2C=C(N3CCN(C(=O)Nc4ccc(C(F)(F)F)cc4)CC3)N=CN21,407.18017,[M+H]+,45.0,test,CC1CN=C2C=C(N3CCN(C(=O)Nc4ccc(C(F)(F)F)cc4)CC3)N=CN21 +534388,CC1CN=C2C=C(N3CCN(C(=O)Nc4ccc(C(F)(F)F)cc4)CC3)N=CN21,407.18017,[M+H]+,60.0,test,CC1CN=C2C=C(N3CCN(C(=O)Nc4ccc(C(F)(F)F)cc4)CC3)N=CN21 +534389,CC1CN=C2C=C(N3CCN(C(=O)Nc4ccc(C(F)(F)F)cc4)CC3)N=CN21,407.18017,[M+H]+,20.0,test,CC1CN=C2C=C(N3CCN(C(=O)Nc4ccc(C(F)(F)F)cc4)CC3)N=CN21 +534390,CC1CCc2c3c(cc(F)c2N2CCC(O)CC2)c(=O)c(C(=O)O)cn31,405.14674,[M+FA]-,20.0,test,CC1CCc2c(N3CCC(O)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 +534391,CC1CCc2c3c(cc(F)c2N2CCC(O)CC2)c(=O)c(C(=O)O)cn31,405.14674,[M+FA]-,60.0,test,CC1CCc2c(N3CCC(O)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 +534392,CC1CCc2c3c(cc(F)c2N2CCC(O)CC2)c(=O)c(C(=O)O)cn31,405.14674,[M+FA]-,15.0,test,CC1CCc2c(N3CCC(O)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 +534393,CC1CCc2c3c(cc(F)c2N2CCC(O)CC2)c(=O)c(C(=O)O)cn31,405.14674,[M+FA]-,20.0,test,CC1CCc2c(N3CCC(O)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 +534394,CC1CCc2c3c(cc(F)c2N2CCC(O)CC2)c(=O)c(C(=O)O)cn31,361.15581,[M+H]+,20.0,test,CC1CCc2c(N3CCC(O)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 +534395,CC1CCc2c3c(cc(F)c2N2CCC(O)CC2)c(=O)c(C(=O)O)cn31,361.15581,[M+H]+,20.0,test,CC1CCc2c(N3CCC(O)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 +534396,CC1CCc2c3c(cc(F)c2N2CCC(O)CC2)c(=O)c(C(=O)O)cn31,361.15581,[M+H]+,60.0,test,CC1CCc2c(N3CCC(O)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 +534397,CC1CCc2c3c(cc(F)c2N2CCC(O)CC2)c(=O)c(C(=O)O)cn31,361.15581,[M+H]+,20.0,test,CC1CCc2c(N3CCC(O)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 +534398,CC1CCc2c3c(cc(F)c2N2CCC(O)CC2)c(=O)c(C(=O)O)cn31,361.15581,[M+H]+,60.0,test,CC1CCc2c(N3CCC(O)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 +534399,CC1CCc2c3c(cc(F)c2N2CCC(O)CC2)c(=O)c(C(=O)O)cn31,395.11794,[M+Cl]-,20.0,test,CC1CCc2c(N3CCC(O)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 +534400,CC1CCc2c3c(cc(F)c2N2CCC(O)CC2)c(=O)c(C(=O)O)cn31,395.11794,[M+Cl]-,20.0,test,CC1CCc2c(N3CCC(O)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 +534401,CC1CCc2c3c(cc(F)c2N2CCC(O)CC2)c(=O)c(C(=O)O)cn31,405.14674,[M+FA]-,20.0,test,CC1CCc2c(N3CCC(O)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 +534402,CC1CCc2c3c(cc(F)c2N2CCC(O)CC2)c(=O)c(C(=O)O)cn31,405.14674,[M+FA]-,20.0,test,CC1CCc2c(N3CCC(O)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 +534403,CC1CCc2c3c(cc(F)c2N2CCC(O)CC2)c(=O)c(C(=O)O)cn31,405.14674,[M+FA]-,60.0,test,CC1CCc2c(N3CCC(O)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 +534404,CC1CCc2c3c(cc(F)c2N2CCC(O)CC2)c(=O)c(C(=O)O)cn31,405.14674,[M+FA]-,15.0,test,CC1CCc2c(N3CCC(O)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 +534405,CC1CCc2c3c(cc(F)c2N2CCC(O)CC2)c(=O)c(C(=O)O)cn31,405.14674,[M+FA]-,20.0,test,CC1CCc2c(N3CCC(O)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 +534406,CC1CCc2c3c(cc(F)c2N2CCC(O)CC2)c(=O)c(C(=O)O)cn31,405.14674,[M+FA]-,60.0,test,CC1CCc2c(N3CCC(O)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 +534407,CC1CCc2c3c(cc(F)c2N2CCC(O)CC2)c(=O)c(C(=O)O)cn31,405.14674,[M+FA]-,15.0,test,CC1CCc2c(N3CCC(O)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 +534408,CC1CCc2c3c(cc(F)c2N2CCC(O)CC2)c(=O)c(C(=O)O)cn31,405.14674,[M+FA]-,20.0,test,CC1CCc2c(N3CCC(O)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 +534409,CC1CCc2c3c(cc(F)c2N2CCC(O)CC2)c(=O)c(C(=O)O)cn31,361.15581,[M+H]+,20.0,test,CC1CCc2c(N3CCC(O)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 +534410,CC1CCc2c3c(cc(F)c2N2CCC(O)CC2)c(=O)c(C(=O)O)cn31,361.15581,[M+H]+,20.0,test,CC1CCc2c(N3CCC(O)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 +534411,CC1CCc2c3c(cc(F)c2N2CCC(O)CC2)c(=O)c(C(=O)O)cn31,361.15581,[M+H]+,60.0,test,CC1CCc2c(N3CCC(O)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 +534412,CC1CCc2c3c(cc(F)c2N2CCC(O)CC2)c(=O)c(C(=O)O)cn31,361.15581,[M+H]+,20.0,test,CC1CCc2c(N3CCC(O)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 +534413,CC1CCc2c3c(cc(F)c2N2CCC(O)CC2)c(=O)c(C(=O)O)cn31,361.15581,[M+H]+,60.0,test,CC1CCc2c(N3CCC(O)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 +534414,CC1CCc2c3c(cc(F)c2N2CCC(O)CC2)c(=O)c(C(=O)O)cn31,361.15581,[M+H]+,20.0,test,CC1CCc2c(N3CCC(O)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 +534415,O=C(NC1CCCN(c2ccccc2F)C1=O)c1cnc2CCCCn12,357.17213,[M+H]+,20.0,test,O=C(NC1CCCN(c2ccccc2F)C1=O)c1cnc2n1CCCC2 +534416,O=C(NC1CCCN(c2ccccc2F)C1=O)c1cnc2CCCCn12,357.17213,[M+H]+,20.0,test,O=C(NC1CCCN(c2ccccc2F)C1=O)c1cnc2n1CCCC2 +534417,O=C(NC1CCCN(c2ccccc2F)C1=O)c1cnc2CCCCn12,357.17213,[M+H]+,60.0,test,O=C(NC1CCCN(c2ccccc2F)C1=O)c1cnc2n1CCCC2 +534418,O=C(NC1CCCN(c2ccccc2F)C1=O)c1cnc2CCCCn12,357.17213,[M+H]+,20.0,test,O=C(NC1CCCN(c2ccccc2F)C1=O)c1cnc2n1CCCC2 +534419,O=C(NC1CCCN(c2ccccc2F)C1=O)c1cnc2CCCCn12,357.17213,[M+H]+,45.0,test,O=C(NC1CCCN(c2ccccc2F)C1=O)c1cnc2n1CCCC2 +534420,O=C(NC1CCCN(c2ccccc2F)C1=O)c1cnc2CCCCn12,357.17213,[M+H]+,60.0,test,O=C(NC1CCCN(c2ccccc2F)C1=O)c1cnc2n1CCCC2 +534421,O=C(NC1CCCN(c2ccccc2F)C1=O)c1cnc2CCCCn12,357.17213,[M+H]+,20.0,test,O=C(NC1CCCN(c2ccccc2F)C1=O)c1cnc2n1CCCC2 +534422,O=C(NC1CCCN(c2ccccc2F)C1=O)c1cnc2CCCCn12,357.17213,[M+H]+,45.0,test,O=C(NC1CCCN(c2ccccc2F)C1=O)c1cnc2n1CCCC2 +534423,Cn1nccc1C1CCCN(C(=O)c2c(F)cc3NC(=O)CCc3c2)C1,357.17213,[M+H]+,20.0,test,Cn1nccc1C1CCCN(C(=O)c2cc3c(cc2F)NC(=O)CC3)C1 +534424,Cn1nccc1C1CCCN(C(=O)c2c(F)cc3NC(=O)CCc3c2)C1,357.17213,[M+H]+,20.0,test,Cn1nccc1C1CCCN(C(=O)c2cc3c(cc2F)NC(=O)CC3)C1 +534425,Cn1nccc1C1CCCN(C(=O)c2c(F)cc3NC(=O)CCc3c2)C1,357.17213,[M+H]+,60.0,test,Cn1nccc1C1CCCN(C(=O)c2cc3c(cc2F)NC(=O)CC3)C1 +534426,Cn1nccc1C1CCCN(C(=O)c2c(F)cc3NC(=O)CCc3c2)C1,357.17213,[M+H]+,30.0,test,Cn1nccc1C1CCCN(C(=O)c2cc3c(cc2F)NC(=O)CC3)C1 +534427,Cn1nccc1C1CCCN(C(=O)c2c(F)cc3NC(=O)CCc3c2)C1,357.17213,[M+H]+,20.0,test,Cn1nccc1C1CCCN(C(=O)c2cc3c(cc2F)NC(=O)CC3)C1 +534428,Cn1nccc1C1CCCN(C(=O)c2c(F)cc3NC(=O)CCc3c2)C1,357.17213,[M+H]+,60.0,test,Cn1nccc1C1CCCN(C(=O)c2cc3c(cc2F)NC(=O)CC3)C1 +534429,Cn1nccc1C1CCCN(C(=O)c2c(F)cc3NC(=O)CCc3c2)C1,357.17213,[M+H]+,30.0,test,Cn1nccc1C1CCCN(C(=O)c2cc3c(cc2F)NC(=O)CC3)C1 +534430,Cn1nccc1C1CCCN(C(=O)c2c(F)cc3NC(=O)CCc3c2)C1,357.17213,[M+H]+,20.0,test,Cn1nccc1C1CCCN(C(=O)c2cc3c(cc2F)NC(=O)CC3)C1 +534431,Cc1cnc(OCC23CCCC2CN(C(=O)c2ccncc2F)C3)nc1,357.17213,[M+H]+,20.0,test,Cc1cnc(OCC23CCCC2CN(C(=O)c2ccncc2F)C3)nc1 +534432,Cc1cnc(OCC23CCCC2CN(C(=O)c2ccncc2F)C3)nc1,357.17213,[M+H]+,20.0,test,Cc1cnc(OCC23CCCC2CN(C(=O)c2ccncc2F)C3)nc1 +534433,Cc1cnc(OCC23CCCC2CN(C(=O)c2ccncc2F)C3)nc1,357.17213,[M+H]+,60.0,test,Cc1cnc(OCC23CCCC2CN(C(=O)c2ccncc2F)C3)nc1 +534434,Cc1cnc(OCC23CCCC2CN(C(=O)c2ccncc2F)C3)nc1,357.17213,[M+H]+,30.0,test,Cc1cnc(OCC23CCCC2CN(C(=O)c2ccncc2F)C3)nc1 +534435,Cc1cnc(OCC23CCCC2CN(C(=O)c2ccncc2F)C3)nc1,357.17213,[M+H]+,20.0,test,Cc1cnc(OCC23CCCC2CN(C(=O)c2ccncc2F)C3)nc1 +534436,Cc1cnc(OCC23CCCC2CN(C(=O)c2ccncc2F)C3)nc1,357.17213,[M+H]+,60.0,test,Cc1cnc(OCC23CCCC2CN(C(=O)c2ccncc2F)C3)nc1 +534437,Cc1cnc(OCC23CCCC2CN(C(=O)c2ccncc2F)C3)nc1,357.17213,[M+H]+,30.0,test,Cc1cnc(OCC23CCCC2CN(C(=O)c2ccncc2F)C3)nc1 +534438,Cc1cnc(OCC23CCCC2CN(C(=O)c2ccncc2F)C3)nc1,357.17213,[M+H]+,20.0,test,Cc1cnc(OCC23CCCC2CN(C(=O)c2ccncc2F)C3)nc1 +534439,O=C(Nc1nc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)cs1)C1CC1,387.12965,[M-H]-,20.0,test,O=C(Nc1nc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)cs1)C1CC1 +534440,O=C(Nc1nc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)cs1)C1CC1,387.12965,[M-H]-,20.0,test,O=C(Nc1nc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)cs1)C1CC1 +534441,O=C(Nc1nc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)cs1)C1CC1,387.12965,[M-H]-,60.0,test,O=C(Nc1nc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)cs1)C1CC1 +534442,O=C(Nc1nc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)cs1)C1CC1,387.12965,[M-H]-,20.0,test,O=C(Nc1nc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)cs1)C1CC1 +534443,O=C(Nc1nc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)cs1)C1CC1,387.12965,[M-H]-,60.0,test,O=C(Nc1nc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)cs1)C1CC1 +534444,O=C(Nc1nc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)cs1)C1CC1,389.1442,[M+H]+,20.0,test,O=C(Nc1nc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)cs1)C1CC1 +534445,O=C(Nc1nc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)cs1)C1CC1,389.1442,[M+H]+,20.0,test,O=C(Nc1nc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)cs1)C1CC1 +534446,O=C(Nc1nc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)cs1)C1CC1,389.1442,[M+H]+,60.0,test,O=C(Nc1nc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)cs1)C1CC1 +534447,O=C(Nc1nc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)cs1)C1CC1,389.1442,[M+H]+,30.0,test,O=C(Nc1nc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)cs1)C1CC1 +534448,O=C(Nc1nc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)cs1)C1CC1,389.1442,[M+H]+,20.0,test,O=C(Nc1nc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)cs1)C1CC1 +534449,O=C(Nc1nc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)cs1)C1CC1,389.1442,[M+H]+,60.0,test,O=C(Nc1nc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)cs1)C1CC1 +534450,O=C(Nc1nc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)cs1)C1CC1,389.1442,[M+H]+,30.0,test,O=C(Nc1nc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)cs1)C1CC1 +534451,O=C(Nc1nc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)cs1)C1CC1,389.1442,[M+H]+,20.0,test,O=C(Nc1nc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)cs1)C1CC1 +534452,CCOc1cc(CNCCc2ccccc2)cc(I)c1OCC#N,437.07205,[M+H]+,20.0,test,CCOc1cc(CNCCc2ccccc2)cc(I)c1OCC#N +534453,CCOc1cc(CNCCc2ccccc2)cc(I)c1OCC#N,437.07205,[M+H]+,20.0,test,CCOc1cc(CNCCc2ccccc2)cc(I)c1OCC#N +534454,CCOc1cc(CNCCc2ccccc2)cc(I)c1OCC#N,437.07205,[M+H]+,30.0,test,CCOc1cc(CNCCc2ccccc2)cc(I)c1OCC#N +534455,CCOc1cc(CNCCc2ccccc2)cc(I)c1OCC#N,437.07205,[M+H]+,60.0,test,CCOc1cc(CNCCc2ccccc2)cc(I)c1OCC#N +534456,CCOc1cc(CNCCc2ccccc2)cc(I)c1OCC#N,437.07205,[M+H]+,15.0,test,CCOc1cc(CNCCc2ccccc2)cc(I)c1OCC#N +534457,CCOc1cc(CNCCc2ccccc2)cc(I)c1OCC#N,437.07205,[M+H]+,20.0,test,CCOc1cc(CNCCc2ccccc2)cc(I)c1OCC#N +534458,CCOc1cc(CNCCc2ccccc2)cc(I)c1OCC#N,437.07205,[M+H]+,60.0,test,CCOc1cc(CNCCc2ccccc2)cc(I)c1OCC#N +534459,CCOc1cc(CNCCc2ccccc2)cc(I)c1OCC#N,437.07205,[M+H]+,20.0,test,CCOc1cc(CNCCc2ccccc2)cc(I)c1OCC#N +534460,Cc1cc(N2CCN(c3nccc4ccccc34)CC2)nc(C)n1,319.17915,[M]+,20.0,test,Cc1cc(N2CCN(c3nccc4ccccc34)CC2)nc(C)n1 +534461,Cc1cc(N2CCN(c3nccc4ccccc34)CC2)nc(C)n1,319.17915,[M]+,20.0,test,Cc1cc(N2CCN(c3nccc4ccccc34)CC2)nc(C)n1 +534462,Cc1cc(N2CCN(c3nccc4ccccc34)CC2)nc(C)n1,319.17915,[M]+,60.0,test,Cc1cc(N2CCN(c3nccc4ccccc34)CC2)nc(C)n1 +534463,Cc1cc(N2CCN(c3nccc4ccccc34)CC2)nc(C)n1,319.17915,[M]+,30.0,test,Cc1cc(N2CCN(c3nccc4ccccc34)CC2)nc(C)n1 +534464,Cc1cc(N2CCN(c3nccc4ccccc34)CC2)nc(C)n1,319.17915,[M]+,20.0,test,Cc1cc(N2CCN(c3nccc4ccccc34)CC2)nc(C)n1 +534465,Cc1cc(N2CCN(c3nccc4ccccc34)CC2)nc(C)n1,320.18697,[M+H]+,20.0,test,Cc1cc(N2CCN(c3nccc4ccccc34)CC2)nc(C)n1 +534466,Cc1cc(N2CCN(c3nccc4ccccc34)CC2)nc(C)n1,320.18697,[M+H]+,20.0,test,Cc1cc(N2CCN(c3nccc4ccccc34)CC2)nc(C)n1 +534467,Cc1cc(N2CCN(c3nccc4ccccc34)CC2)nc(C)n1,320.18697,[M+H]+,45.0,test,Cc1cc(N2CCN(c3nccc4ccccc34)CC2)nc(C)n1 +534468,Cc1cc(N2CCN(c3nccc4ccccc34)CC2)nc(C)n1,320.18697,[M+H]+,60.0,test,Cc1cc(N2CCN(c3nccc4ccccc34)CC2)nc(C)n1 +534469,Cc1cc(N2CCN(c3nccc4ccccc34)CC2)nc(C)n1,320.18697,[M+H]+,20.0,test,Cc1cc(N2CCN(c3nccc4ccccc34)CC2)nc(C)n1 +534470,Cc1cc(N2CCN(c3nccc4ccccc34)CC2)nc(C)n1,320.18697,[M+H]+,20.0,test,Cc1cc(N2CCN(c3nccc4ccccc34)CC2)nc(C)n1 +534471,Cc1cc(N2CCN(c3nccc4ccccc34)CC2)nc(C)n1,320.18697,[M+H]+,45.0,test,Cc1cc(N2CCN(c3nccc4ccccc34)CC2)nc(C)n1 +534472,Cc1cc(N2CCN(c3nccc4ccccc34)CC2)nc(C)n1,320.18697,[M+H]+,60.0,test,Cc1cc(N2CCN(c3nccc4ccccc34)CC2)nc(C)n1 +534473,Cn1c(N2CCC3CN(c4ccccn4)CC32)nc2ccccc21,320.18697,[M+H]+,20.0,test,Cn1c(N2CCC3CN(c4ccccn4)CC32)nc2ccccc21 +534474,Cn1c(N2CCC3CN(c4ccccn4)CC32)nc2ccccc21,320.18697,[M+H]+,20.0,test,Cn1c(N2CCC3CN(c4ccccn4)CC32)nc2ccccc21 +534475,Cn1c(N2CCC3CN(c4ccccn4)CC32)nc2ccccc21,320.18697,[M+H]+,45.0,test,Cn1c(N2CCC3CN(c4ccccn4)CC32)nc2ccccc21 +534476,Cn1c(N2CCC3CN(c4ccccn4)CC32)nc2ccccc21,320.18697,[M+H]+,60.0,test,Cn1c(N2CCC3CN(c4ccccn4)CC32)nc2ccccc21 +534477,Cn1c(N2CCC3CN(c4ccccn4)CC32)nc2ccccc21,320.18697,[M+H]+,20.0,test,Cn1c(N2CCC3CN(c4ccccn4)CC32)nc2ccccc21 +534478,Cc1ccc(-c2nc3nc4c(c(N5CCCC5)n3n2)CCC4)cc1,320.18697,[M+H]+,20.0,test,Cc1ccc(-c2nc3nc4c(c(N5CCCC5)n3n2)CCC4)cc1 +534479,Cc1ccc(-c2nc3nc4c(c(N5CCCC5)n3n2)CCC4)cc1,320.18697,[M+H]+,20.0,test,Cc1ccc(-c2nc3nc4c(c(N5CCCC5)n3n2)CCC4)cc1 +534480,Cc1ccc(-c2nc3nc4c(c(N5CCCC5)n3n2)CCC4)cc1,320.18697,[M+H]+,60.0,test,Cc1ccc(-c2nc3nc4c(c(N5CCCC5)n3n2)CCC4)cc1 +534481,Cc1ccc(-c2nc3nc4c(c(N5CCCC5)n3n2)CCC4)cc1,320.18697,[M+H]+,15.0,test,Cc1ccc(-c2nc3nc4c(c(N5CCCC5)n3n2)CCC4)cc1 +534482,Cc1ccc(-c2nc3nc4c(c(N5CCCC5)n3n2)CCC4)cc1,320.18697,[M+H]+,20.0,test,Cc1ccc(-c2nc3nc4c(c(N5CCCC5)n3n2)CCC4)cc1 +534483,Cc1ccc(C2CC(c3cccc(C)c3)n3nc(N)nc3N2)cc1,320.18697,[M+H]+,20.0,test,Cc1ccc(C2CC(c3cccc(C)c3)n3nc(N)nc3N2)cc1 +534484,Cc1ccc(C2CC(c3cccc(C)c3)n3nc(N)nc3N2)cc1,320.18697,[M+H]+,20.0,test,Cc1ccc(C2CC(c3cccc(C)c3)n3nc(N)nc3N2)cc1 +534485,Cc1ccc(C2CC(c3cccc(C)c3)n3nc(N)nc3N2)cc1,320.18697,[M+H]+,60.0,test,Cc1ccc(C2CC(c3cccc(C)c3)n3nc(N)nc3N2)cc1 +534486,Cc1ccc(C2CC(c3cccc(C)c3)n3nc(N)nc3N2)cc1,320.18697,[M+H]+,15.0,test,Cc1ccc(C2CC(c3cccc(C)c3)n3nc(N)nc3N2)cc1 +534487,Cc1ccc(C2CC(c3cccc(C)c3)n3nc(N)nc3N2)cc1,320.18697,[M+H]+,20.0,test,Cc1ccc(C2CC(c3cccc(C)c3)n3nc(N)nc3N2)cc1 +534488,c1ccc(CC2CCN(c3nnnn3-c3ccccc3)CC2)cc1,320.18697,[M+H]+,20.0,test,c1ccc(CC2CCN(c3nnnn3-c3ccccc3)CC2)cc1 +534489,c1ccc(CC2CCN(c3nnnn3-c3ccccc3)CC2)cc1,320.18697,[M+H]+,20.0,test,c1ccc(CC2CCN(c3nnnn3-c3ccccc3)CC2)cc1 +534490,c1ccc(CC2CCN(c3nnnn3-c3ccccc3)CC2)cc1,320.18697,[M+H]+,60.0,test,c1ccc(CC2CCN(c3nnnn3-c3ccccc3)CC2)cc1 +534491,c1ccc(CC2CCN(c3nnnn3-c3ccccc3)CC2)cc1,320.18697,[M+H]+,30.0,test,c1ccc(CC2CCN(c3nnnn3-c3ccccc3)CC2)cc1 +534492,c1ccc(CC2CCN(c3nnnn3-c3ccccc3)CC2)cc1,320.18697,[M+H]+,20.0,test,c1ccc(CC2CCN(c3nnnn3-c3ccccc3)CC2)cc1 +534493,c1ccc(CC2CCN(c3nnnn3-c3ccccc3)CC2)cc1,320.18697,[M+H]+,60.0,test,c1ccc(CC2CCN(c3nnnn3-c3ccccc3)CC2)cc1 +534494,c1ccc(CC2CCN(c3nnnn3-c3ccccc3)CC2)cc1,320.18697,[M+H]+,20.0,test,c1ccc(CC2CCN(c3nnnn3-c3ccccc3)CC2)cc1 +534495,c1ccc(CC2CCN(c3nnnn3-c3ccccc3)CC2)cc1,320.18697,[M+H]+,30.0,test,c1ccc(CC2CCN(c3nnnn3-c3ccccc3)CC2)cc1 +534496,COc1cccc2sc(N3CCN(c4nc(C)nc5c4cnn5C)CC3)nc12,396.1601,[M+H]+,20.0,test,COc1cccc2sc(N3CCN(c4nc(C)nc5c4cnn5C)CC3)nc12 +534497,COc1cccc2sc(N3CCN(c4nc(C)nc5c4cnn5C)CC3)nc12,396.1601,[M+H]+,20.0,test,COc1cccc2sc(N3CCN(c4nc(C)nc5c4cnn5C)CC3)nc12 +534498,COc1cccc2sc(N3CCN(c4nc(C)nc5c4cnn5C)CC3)nc12,396.1601,[M+H]+,45.0,test,COc1cccc2sc(N3CCN(c4nc(C)nc5c4cnn5C)CC3)nc12 +534499,COc1cccc2sc(N3CCN(c4nc(C)nc5c4cnn5C)CC3)nc12,396.1601,[M+H]+,60.0,test,COc1cccc2sc(N3CCN(c4nc(C)nc5c4cnn5C)CC3)nc12 +534500,COc1cccc2sc(N3CCN(c4nc(C)nc5c4cnn5C)CC3)nc12,396.1601,[M+H]+,20.0,test,COc1cccc2sc(N3CCN(c4nc(C)nc5c4cnn5C)CC3)nc12 +534501,O=C(c1c(O)cc(O)cc1)N1CCCCC1Cc1ccccc1,310.14487,[M-H]-,20.0,test,O=C(c1ccc(O)cc1O)N1CCCCC1Cc1ccccc1 +534502,O=C(c1c(O)cc(O)cc1)N1CCCCC1Cc1ccccc1,310.14487,[M-H]-,20.0,test,O=C(c1ccc(O)cc1O)N1CCCCC1Cc1ccccc1 +534503,O=C(c1c(O)cc(O)cc1)N1CCCCC1Cc1ccccc1,310.14487,[M-H]-,60.0,test,O=C(c1ccc(O)cc1O)N1CCCCC1Cc1ccccc1 +534504,O=C(c1c(O)cc(O)cc1)N1CCCCC1Cc1ccccc1,310.14487,[M-H]-,30.0,test,O=C(c1ccc(O)cc1O)N1CCCCC1Cc1ccccc1 +534505,O=C(c1c(O)cc(O)cc1)N1CCCCC1Cc1ccccc1,310.14487,[M-H]-,20.0,test,O=C(c1ccc(O)cc1O)N1CCCCC1Cc1ccccc1 +534506,O=C(c1c(O)cc(O)cc1)N1CCCCC1Cc1ccccc1,312.15942,[M+H]+,20.0,test,O=C(c1ccc(O)cc1O)N1CCCCC1Cc1ccccc1 +534507,O=C(c1c(O)cc(O)cc1)N1CCCCC1Cc1ccccc1,312.15942,[M+H]+,20.0,test,O=C(c1ccc(O)cc1O)N1CCCCC1Cc1ccccc1 +534508,O=C(c1c(O)cc(O)cc1)N1CCCCC1Cc1ccccc1,312.15942,[M+H]+,60.0,test,O=C(c1ccc(O)cc1O)N1CCCCC1Cc1ccccc1 +534509,O=C(c1c(O)cc(O)cc1)N1CCCCC1Cc1ccccc1,312.15942,[M+H]+,15.0,test,O=C(c1ccc(O)cc1O)N1CCCCC1Cc1ccccc1 +534510,O=C(c1c(O)cc(O)cc1)N1CCCCC1Cc1ccccc1,312.15942,[M+H]+,20.0,test,O=C(c1ccc(O)cc1O)N1CCCCC1Cc1ccccc1 +534511,O=C(NCC1(O)CCOCC1)c1ccc(-c2ccccc2)cc1,310.14487,[M-H]-,20.0,test,O=C(NCC1(O)CCOCC1)c1ccc(-c2ccccc2)cc1 +534512,O=C(NCC1(O)CCOCC1)c1ccc(-c2ccccc2)cc1,310.14487,[M-H]-,20.0,test,O=C(NCC1(O)CCOCC1)c1ccc(-c2ccccc2)cc1 +534513,O=C(NCC1(O)CCOCC1)c1ccc(-c2ccccc2)cc1,310.14487,[M-H]-,45.0,test,O=C(NCC1(O)CCOCC1)c1ccc(-c2ccccc2)cc1 +534514,O=C(NCC1(O)CCOCC1)c1ccc(-c2ccccc2)cc1,310.14487,[M-H]-,60.0,test,O=C(NCC1(O)CCOCC1)c1ccc(-c2ccccc2)cc1 +534515,O=C(NCC1(O)CCOCC1)c1ccc(-c2ccccc2)cc1,310.14487,[M-H]-,20.0,test,O=C(NCC1(O)CCOCC1)c1ccc(-c2ccccc2)cc1 +534516,O=C(NCC1(O)CCOCC1)c1ccc(-c2ccccc2)cc1,310.14487,[M-H]-,20.0,test,O=C(NCC1(O)CCOCC1)c1ccc(-c2ccccc2)cc1 +534517,O=C(NCC1(O)CCOCC1)c1ccc(-c2ccccc2)cc1,310.14487,[M-H]-,45.0,test,O=C(NCC1(O)CCOCC1)c1ccc(-c2ccccc2)cc1 +534518,O=C(NCC1(O)CCOCC1)c1ccc(-c2ccccc2)cc1,310.14487,[M-H]-,60.0,test,O=C(NCC1(O)CCOCC1)c1ccc(-c2ccccc2)cc1 +534519,O=C(NCC1(O)CCOCC1)c1ccc(-c2ccccc2)cc1,356.15035,[M+FA]-,20.0,test,O=C(NCC1(O)CCOCC1)c1ccc(-c2ccccc2)cc1 +534520,O=C(NCC1(O)CCOCC1)c1ccc(-c2ccccc2)cc1,356.15035,[M+FA]-,20.0,test,O=C(NCC1(O)CCOCC1)c1ccc(-c2ccccc2)cc1 +534521,O=C(NCC1(O)CCOCC1)c1ccc(-c2ccccc2)cc1,356.15035,[M+FA]-,60.0,test,O=C(NCC1(O)CCOCC1)c1ccc(-c2ccccc2)cc1 +534522,O=C(NCC1(O)CCOCC1)c1ccc(-c2ccccc2)cc1,356.15035,[M+FA]-,15.0,test,O=C(NCC1(O)CCOCC1)c1ccc(-c2ccccc2)cc1 +534523,O=C(NCC1(O)CCOCC1)c1ccc(-c2ccccc2)cc1,356.15035,[M+FA]-,20.0,test,O=C(NCC1(O)CCOCC1)c1ccc(-c2ccccc2)cc1 +534524,COc1cccc(NC(=O)C2(c3ccccc3)CCOCC2)c1,310.14487,[M-H]-,20.0,test,COc1cccc(NC(=O)C2(c3ccccc3)CCOCC2)c1 +534525,COc1cccc(NC(=O)C2(c3ccccc3)CCOCC2)c1,310.14487,[M-H]-,20.0,test,COc1cccc(NC(=O)C2(c3ccccc3)CCOCC2)c1 +534526,COc1cccc(NC(=O)C2(c3ccccc3)CCOCC2)c1,310.14487,[M-H]-,30.0,test,COc1cccc(NC(=O)C2(c3ccccc3)CCOCC2)c1 +534527,COc1cccc(NC(=O)C2(c3ccccc3)CCOCC2)c1,310.14487,[M-H]-,20.0,test,COc1cccc(NC(=O)C2(c3ccccc3)CCOCC2)c1 +534528,Cc1ccc(OC(=O)CCC(=O)NC(C)c2ccccc2)cc1,312.15942,[M+H]+,20.0,test,Cc1ccc(OC(=O)CCC(=O)NC(C)c2ccccc2)cc1 +534529,Cc1ccc(OC(=O)CCC(=O)NC(C)c2ccccc2)cc1,312.15942,[M+H]+,20.0,test,Cc1ccc(OC(=O)CCC(=O)NC(C)c2ccccc2)cc1 +534530,Cc1ccc(OC(=O)CCC(=O)NC(C)c2ccccc2)cc1,312.15942,[M+H]+,15.0,test,Cc1ccc(OC(=O)CCC(=O)NC(C)c2ccccc2)cc1 +534531,Cc1ccc(OC(=O)CCC(=O)NC(C)c2ccccc2)cc1,312.15942,[M+H]+,60.0,test,Cc1ccc(OC(=O)CCC(=O)NC(C)c2ccccc2)cc1 +534532,Cc1ccc(OC(=O)CCC(=O)NC(C)c2ccccc2)cc1,312.15942,[M+H]+,30.0,test,Cc1ccc(OC(=O)CCC(=O)NC(C)c2ccccc2)cc1 +534533,Cc1ccc(OC(=O)CCC(=O)NC(C)c2ccccc2)cc1,312.15942,[M+H]+,20.0,test,Cc1ccc(OC(=O)CCC(=O)NC(C)c2ccccc2)cc1 +534534,Cc1ccc(OC(=O)CCC(=O)NC(C)c2ccccc2)cc1,312.15942,[M+H]+,20.0,test,Cc1ccc(OC(=O)CCC(=O)NC(C)c2ccccc2)cc1 +534535,Cc1ccc(OC(=O)CCC(=O)NC(C)c2ccccc2)cc1,312.15942,[M+H]+,60.0,test,Cc1ccc(OC(=O)CCC(=O)NC(C)c2ccccc2)cc1 +534536,COc1ccc(CC(=O)NCC2Cc3ccccc3CO2)cc1,312.15942,[M+H]+,20.0,test,COc1ccc(CC(=O)NCC2Cc3ccccc3CO2)cc1 +534537,COc1ccc(CC(=O)NCC2Cc3ccccc3CO2)cc1,312.15942,[M+H]+,20.0,test,COc1ccc(CC(=O)NCC2Cc3ccccc3CO2)cc1 +534538,COc1ccc(CC(=O)NCC2Cc3ccccc3CO2)cc1,312.15942,[M+H]+,30.0,test,COc1ccc(CC(=O)NCC2Cc3ccccc3CO2)cc1 +534539,COc1ccc(CC(=O)NCC2Cc3ccccc3CO2)cc1,312.15942,[M+H]+,60.0,test,COc1ccc(CC(=O)NCC2Cc3ccccc3CO2)cc1 +534540,COc1ccc(CC(=O)NCC2Cc3ccccc3CO2)cc1,312.15942,[M+H]+,15.0,test,COc1ccc(CC(=O)NCC2Cc3ccccc3CO2)cc1 +534541,COc1ccc(CC(=O)NCC2Cc3ccccc3CO2)cc1,312.15942,[M+H]+,20.0,test,COc1ccc(CC(=O)NCC2Cc3ccccc3CO2)cc1 +534542,COc1ccc(CC(=O)NCC2Cc3ccccc3CO2)cc1,312.15942,[M+H]+,60.0,test,COc1ccc(CC(=O)NCC2Cc3ccccc3CO2)cc1 +534543,COc1ccc(CC(=O)NCC2Cc3ccccc3CO2)cc1,312.15942,[M+H]+,20.0,test,COc1ccc(CC(=O)NCC2Cc3ccccc3CO2)cc1 +534544,O=C(NCC1(O)CCOCC1)c1ccc(-c2ccccc2)cc1,294.14886,[M+H-H2O]+,20.0,test,O=C(NCC1(O)CCOCC1)c1ccc(-c2ccccc2)cc1 +534545,O=C(NCC1(O)CCOCC1)c1ccc(-c2ccccc2)cc1,294.14886,[M+H-H2O]+,20.0,test,O=C(NCC1(O)CCOCC1)c1ccc(-c2ccccc2)cc1 +534546,O=C(NCC1(O)CCOCC1)c1ccc(-c2ccccc2)cc1,294.14886,[M+H-H2O]+,60.0,test,O=C(NCC1(O)CCOCC1)c1ccc(-c2ccccc2)cc1 +534547,O=C(NCC1(O)CCOCC1)c1ccc(-c2ccccc2)cc1,294.14886,[M+H-H2O]+,30.0,test,O=C(NCC1(O)CCOCC1)c1ccc(-c2ccccc2)cc1 +534548,O=C(NCC1(O)CCOCC1)c1ccc(-c2ccccc2)cc1,294.14886,[M+H-H2O]+,20.0,test,O=C(NCC1(O)CCOCC1)c1ccc(-c2ccccc2)cc1 +534549,O=C(NCC1(O)CCOCC1)c1ccc(-c2ccccc2)cc1,312.15942,[M+H]+,15.0,test,O=C(NCC1(O)CCOCC1)c1ccc(-c2ccccc2)cc1 +534550,O=C(NCC1(O)CCOCC1)c1ccc(-c2ccccc2)cc1,312.15942,[M+H]+,15.0,test,O=C(NCC1(O)CCOCC1)c1ccc(-c2ccccc2)cc1 +534551,O=C(NCC1(O)CCOCC1)c1ccc(-c2ccccc2)cc1,312.15942,[M+H]+,20.0,test,O=C(NCC1(O)CCOCC1)c1ccc(-c2ccccc2)cc1 +534552,O=C(NCC1(O)CCOCC1)c1ccc(-c2ccccc2)cc1,312.15942,[M+H]+,60.0,test,O=C(NCC1(O)CCOCC1)c1ccc(-c2ccccc2)cc1 +534553,O=C(NCC1(O)CCOCC1)c1ccc(-c2ccccc2)cc1,312.15942,[M+H]+,15.0,test,O=C(NCC1(O)CCOCC1)c1ccc(-c2ccccc2)cc1 +534554,COc1ccc2c(c1)CCN=C2Cc1ccc(OC)c(OC)c1,312.15942,[M+H]+,20.0,test,COc1ccc2c(c1)CCN=C2Cc1ccc(OC)c(OC)c1 +534555,COc1ccc2c(c1)CCN=C2Cc1ccc(OC)c(OC)c1,312.15942,[M+H]+,20.0,test,COc1ccc2c(c1)CCN=C2Cc1ccc(OC)c(OC)c1 +534556,COc1ccc2c(c1)CCN=C2Cc1ccc(OC)c(OC)c1,312.15942,[M+H]+,60.0,test,COc1ccc2c(c1)CCN=C2Cc1ccc(OC)c(OC)c1 +534557,COc1ccc2c(c1)CCN=C2Cc1ccc(OC)c(OC)c1,312.15942,[M+H]+,20.0,test,COc1ccc2c(c1)CCN=C2Cc1ccc(OC)c(OC)c1 +534558,COc1ccc2c(c1)CCN=C2Cc1ccc(OC)c(OC)c1,312.15942,[M+H]+,20.0,test,COc1ccc2c(c1)CCN=C2Cc1ccc(OC)c(OC)c1 +534559,COc1ccc2c(c1)CCN=C2Cc1ccc(OC)c(OC)c1,312.15942,[M+H]+,60.0,test,COc1ccc2c(c1)CCN=C2Cc1ccc(OC)c(OC)c1 +534560,COc1ccc(C(=O)N2CCCCc3ccccc32)cc1OC,312.15942,[M+H]+,20.0,test,COc1ccc(C(=O)N2CCCCc3ccccc32)cc1OC +534561,COc1ccc(C(=O)N2CCCCc3ccccc32)cc1OC,312.15942,[M+H]+,20.0,test,COc1ccc(C(=O)N2CCCCc3ccccc32)cc1OC +534562,COc1ccc(C(=O)N2CCCCc3ccccc32)cc1OC,312.15942,[M+H]+,60.0,test,COc1ccc(C(=O)N2CCCCc3ccccc32)cc1OC +534563,COc1ccc(C(=O)N2CCCCc3ccccc32)cc1OC,312.15942,[M+H]+,30.0,test,COc1ccc(C(=O)N2CCCCc3ccccc32)cc1OC +534564,COc1ccc(C(=O)N2CCCCc3ccccc32)cc1OC,312.15942,[M+H]+,20.0,test,COc1ccc(C(=O)N2CCCCc3ccccc32)cc1OC +534565,COc1ccc(C(=O)N2CCCCc3ccccc32)cc1OC,312.15942,[M+H]+,60.0,test,COc1ccc(C(=O)N2CCCCc3ccccc32)cc1OC +534566,COc1ccc(C(=O)N2CCCCc3ccccc32)cc1OC,312.15942,[M+H]+,30.0,test,COc1ccc(C(=O)N2CCCCc3ccccc32)cc1OC +534567,COc1ccc(C(=O)N2CCCCc3ccccc32)cc1OC,312.15942,[M+H]+,20.0,test,COc1ccc(C(=O)N2CCCCc3ccccc32)cc1OC +534568,COc1ccc(C2CCN(C(=O)c3ccccc3OC)C2)cc1,312.15942,[M+H]+,20.0,test,COc1ccc(C2CCN(C(=O)c3ccccc3OC)C2)cc1 +534569,COc1ccc(C2CCN(C(=O)c3ccccc3OC)C2)cc1,312.15942,[M+H]+,20.0,test,COc1ccc(C2CCN(C(=O)c3ccccc3OC)C2)cc1 +534570,COc1ccc(C2CCN(C(=O)c3ccccc3OC)C2)cc1,312.15942,[M+H]+,60.0,test,COc1ccc(C2CCN(C(=O)c3ccccc3OC)C2)cc1 +534571,COc1ccc(C2CCN(C(=O)c3ccccc3OC)C2)cc1,312.15942,[M+H]+,30.0,test,COc1ccc(C2CCN(C(=O)c3ccccc3OC)C2)cc1 +534572,COc1ccc(C2CCN(C(=O)c3ccccc3OC)C2)cc1,312.15942,[M+H]+,20.0,test,COc1ccc(C2CCN(C(=O)c3ccccc3OC)C2)cc1 +534573,COc1ccc(C2CCN(C(=O)c3ccccc3OC)C2)cc1,312.15942,[M+H]+,60.0,test,COc1ccc(C2CCN(C(=O)c3ccccc3OC)C2)cc1 +534574,COc1ccc(C2CCN(C(=O)c3ccccc3OC)C2)cc1,312.15942,[M+H]+,30.0,test,COc1ccc(C2CCN(C(=O)c3ccccc3OC)C2)cc1 +534575,COc1ccc(C2CCN(C(=O)c3ccccc3OC)C2)cc1,312.15942,[M+H]+,20.0,test,COc1ccc(C2CCN(C(=O)c3ccccc3OC)C2)cc1 +534576,COc1cc(CC(=O)N2CCC(c3ccccc3)C2)ccc1O,312.15942,[M+H]+,20.0,test,COc1cc(CC(=O)N2CCC(c3ccccc3)C2)ccc1O +534577,COc1cc(CC(=O)N2CCC(c3ccccc3)C2)ccc1O,312.15942,[M+H]+,20.0,test,COc1cc(CC(=O)N2CCC(c3ccccc3)C2)ccc1O +534578,COc1cc(CC(=O)N2CCC(c3ccccc3)C2)ccc1O,312.15942,[M+H]+,45.0,test,COc1cc(CC(=O)N2CCC(c3ccccc3)C2)ccc1O +534579,COc1cc(CC(=O)N2CCC(c3ccccc3)C2)ccc1O,312.15942,[M+H]+,60.0,test,COc1cc(CC(=O)N2CCC(c3ccccc3)C2)ccc1O +534580,COc1cc(CC(=O)N2CCC(c3ccccc3)C2)ccc1O,312.15942,[M+H]+,20.0,test,COc1cc(CC(=O)N2CCC(c3ccccc3)C2)ccc1O +534581,COc1cc(CC(=O)N2CCC(c3ccccc3)C2)ccc1O,312.15942,[M+H]+,20.0,test,COc1cc(CC(=O)N2CCC(c3ccccc3)C2)ccc1O +534582,COc1cc(CC(=O)N2CCC(c3ccccc3)C2)ccc1O,312.15942,[M+H]+,45.0,test,COc1cc(CC(=O)N2CCC(c3ccccc3)C2)ccc1O +534583,COc1cc(CC(=O)N2CCC(c3ccccc3)C2)ccc1O,312.15942,[M+H]+,60.0,test,COc1cc(CC(=O)N2CCC(c3ccccc3)C2)ccc1O +534584,CC(NC(=O)CCC1COc2ccccc2O1)c1ccccc1,312.15942,[M+H]+,20.0,test,CC(NC(=O)CCC1COc2ccccc2O1)c1ccccc1 +534585,CC(NC(=O)CCC1COc2ccccc2O1)c1ccccc1,312.15942,[M+H]+,20.0,test,CC(NC(=O)CCC1COc2ccccc2O1)c1ccccc1 +534586,CC(NC(=O)CCC1COc2ccccc2O1)c1ccccc1,312.15942,[M+H]+,60.0,test,CC(NC(=O)CCC1COc2ccccc2O1)c1ccccc1 +534587,CC(NC(=O)CCC1COc2ccccc2O1)c1ccccc1,312.15942,[M+H]+,30.0,test,CC(NC(=O)CCC1COc2ccccc2O1)c1ccccc1 +534588,CC(NC(=O)CCC1COc2ccccc2O1)c1ccccc1,312.15942,[M+H]+,20.0,test,CC(NC(=O)CCC1COc2ccccc2O1)c1ccccc1 +534589,CC(NC(=O)CCC1COc2ccccc2O1)c1ccccc1,312.15942,[M+H]+,60.0,test,CC(NC(=O)CCC1COc2ccccc2O1)c1ccccc1 +534590,CC(NC(=O)CCC1COc2ccccc2O1)c1ccccc1,312.15942,[M+H]+,30.0,test,CC(NC(=O)CCC1COc2ccccc2O1)c1ccccc1 +534591,CC(NC(=O)CCC1COc2ccccc2O1)c1ccccc1,312.15942,[M+H]+,20.0,test,CC(NC(=O)CCC1COc2ccccc2O1)c1ccccc1 +534592,COc1ccc(OCC(=O)N2CCC(c3ccccc3)C2)cc1,312.15942,[M+H]+,20.0,test,COc1ccc(OCC(=O)N2CCC(c3ccccc3)C2)cc1 +534593,COc1ccc(OCC(=O)N2CCC(c3ccccc3)C2)cc1,312.15942,[M+H]+,20.0,test,COc1ccc(OCC(=O)N2CCC(c3ccccc3)C2)cc1 +534594,COc1ccc(OCC(=O)N2CCC(c3ccccc3)C2)cc1,312.15942,[M+H]+,60.0,test,COc1ccc(OCC(=O)N2CCC(c3ccccc3)C2)cc1 +534595,COc1ccc(OCC(=O)N2CCC(c3ccccc3)C2)cc1,312.15942,[M+H]+,30.0,test,COc1ccc(OCC(=O)N2CCC(c3ccccc3)C2)cc1 +534596,COc1ccc(OCC(=O)N2CCC(c3ccccc3)C2)cc1,312.15942,[M+H]+,20.0,test,COc1ccc(OCC(=O)N2CCC(c3ccccc3)C2)cc1 +534597,COc1ccc(OCC(=O)N2CCC(c3ccccc3)C2)cc1,312.15942,[M+H]+,20.0,test,COc1ccc(OCC(=O)N2CCC(c3ccccc3)C2)cc1 +534598,COc1ccc(OCC(=O)N2CCC(c3ccccc3)C2)cc1,312.15942,[M+H]+,30.0,test,COc1ccc(OCC(=O)N2CCC(c3ccccc3)C2)cc1 +534599,COc1ccc(OCC(=O)N2CCC(c3ccccc3)C2)cc1,312.15942,[M+H]+,60.0,test,COc1ccc(OCC(=O)N2CCC(c3ccccc3)C2)cc1 +534600,CCOCCOc1ccc(C(=O)N2CCc3ccccc32)cc1,312.15942,[M+H]+,20.0,test,CCOCCOc1ccc(C(=O)N2CCc3ccccc32)cc1 +534601,CCOCCOc1ccc(C(=O)N2CCc3ccccc32)cc1,312.15942,[M+H]+,20.0,test,CCOCCOc1ccc(C(=O)N2CCc3ccccc32)cc1 +534602,CCOCCOc1ccc(C(=O)N2CCc3ccccc32)cc1,312.15942,[M+H]+,30.0,test,CCOCCOc1ccc(C(=O)N2CCc3ccccc32)cc1 +534603,CCOCCOc1ccc(C(=O)N2CCc3ccccc32)cc1,312.15942,[M+H]+,60.0,test,CCOCCOc1ccc(C(=O)N2CCc3ccccc32)cc1 +534604,CCOCCOc1ccc(C(=O)N2CCc3ccccc32)cc1,312.15942,[M+H]+,15.0,test,CCOCCOc1ccc(C(=O)N2CCc3ccccc32)cc1 +534605,CCOCCOc1ccc(C(=O)N2CCc3ccccc32)cc1,312.15942,[M+H]+,20.0,test,CCOCCOc1ccc(C(=O)N2CCc3ccccc32)cc1 +534606,CCOCCOc1ccc(C(=O)N2CCc3ccccc32)cc1,312.15942,[M+H]+,20.0,test,CCOCCOc1ccc(C(=O)N2CCc3ccccc32)cc1 +534607,CCOCCOc1ccc(C(=O)N2CCc3ccccc32)cc1,312.15942,[M+H]+,60.0,test,CCOCCOc1ccc(C(=O)N2CCc3ccccc32)cc1 +534608,COc1ccc(C(=O)Nc2cccc3c2CCCC3)c(OC)c1,312.15942,[M+H]+,20.0,test,COc1ccc(C(=O)Nc2cccc3c2CCCC3)c(OC)c1 +534609,COc1ccc(C(=O)Nc2cccc3c2CCCC3)c(OC)c1,312.15942,[M+H]+,20.0,test,COc1ccc(C(=O)Nc2cccc3c2CCCC3)c(OC)c1 +534610,COc1ccc(C(=O)Nc2cccc3c2CCCC3)c(OC)c1,312.15942,[M+H]+,60.0,test,COc1ccc(C(=O)Nc2cccc3c2CCCC3)c(OC)c1 +534611,COc1ccc(C(=O)Nc2cccc3c2CCCC3)c(OC)c1,312.15942,[M+H]+,15.0,test,COc1ccc(C(=O)Nc2cccc3c2CCCC3)c(OC)c1 +534612,COc1ccc(C(=O)Nc2cccc3c2CCCC3)c(OC)c1,312.15942,[M+H]+,20.0,test,COc1ccc(C(=O)Nc2cccc3c2CCCC3)c(OC)c1 +534613,COc1ccc(C(=O)Nc2cccc3c2CCCC3)c(OC)c1,312.15942,[M+H]+,45.0,test,COc1ccc(C(=O)Nc2cccc3c2CCCC3)c(OC)c1 +534614,COc1ccc(C(=O)Nc2cccc3c2CCCC3)c(OC)c1,312.15942,[M+H]+,60.0,test,COc1ccc(C(=O)Nc2cccc3c2CCCC3)c(OC)c1 +534615,COc1ccc(C(=O)Nc2cccc3c2CCCC3)c(OC)c1,312.15942,[M+H]+,20.0,test,COc1ccc(C(=O)Nc2cccc3c2CCCC3)c(OC)c1 +534616,O=C(NCC1CCCO1)c1cccc(OCc2ccccc2)c1,312.15942,[M+H]+,20.0,test,O=C(NCC1CCCO1)c1cccc(OCc2ccccc2)c1 +534617,O=C(NCC1CCCO1)c1cccc(OCc2ccccc2)c1,312.15942,[M+H]+,20.0,test,O=C(NCC1CCCO1)c1cccc(OCc2ccccc2)c1 +534618,O=C(NCC1CCCO1)c1cccc(OCc2ccccc2)c1,312.15942,[M+H]+,60.0,test,O=C(NCC1CCCO1)c1cccc(OCc2ccccc2)c1 +534619,O=C(NCC1CCCO1)c1cccc(OCc2ccccc2)c1,312.15942,[M+H]+,30.0,test,O=C(NCC1CCCO1)c1cccc(OCc2ccccc2)c1 +534620,O=C(NCC1CCCO1)c1cccc(OCc2ccccc2)c1,312.15942,[M+H]+,20.0,test,O=C(NCC1CCCO1)c1cccc(OCc2ccccc2)c1 +534621,O=C(NCC1CCCO1)c1cccc(OCc2ccccc2)c1,312.15942,[M+H]+,60.0,test,O=C(NCC1CCCO1)c1cccc(OCc2ccccc2)c1 +534622,O=C(NCC1CCCO1)c1cccc(OCc2ccccc2)c1,312.15942,[M+H]+,30.0,test,O=C(NCC1CCCO1)c1cccc(OCc2ccccc2)c1 +534623,O=C(NCC1CCCO1)c1cccc(OCc2ccccc2)c1,312.15942,[M+H]+,20.0,test,O=C(NCC1CCCO1)c1cccc(OCc2ccccc2)c1 +534624,COc1ccc(CC(=O)Nc2ccc3c(c2)CCC3)cc1OC,312.15942,[M+H]+,20.0,test,COc1ccc(CC(=O)Nc2ccc3c(c2)CCC3)cc1OC +534625,COc1ccc(CC(=O)Nc2ccc3c(c2)CCC3)cc1OC,312.15942,[M+H]+,20.0,test,COc1ccc(CC(=O)Nc2ccc3c(c2)CCC3)cc1OC +534626,COc1ccc(CC(=O)Nc2ccc3c(c2)CCC3)cc1OC,312.15942,[M+H]+,60.0,test,COc1ccc(CC(=O)Nc2ccc3c(c2)CCC3)cc1OC +534627,COc1ccc(CC(=O)Nc2ccc3c(c2)CCC3)cc1OC,312.15942,[M+H]+,30.0,test,COc1ccc(CC(=O)Nc2ccc3c(c2)CCC3)cc1OC +534628,COc1ccc(CC(=O)Nc2ccc3c(c2)CCC3)cc1OC,312.15942,[M+H]+,20.0,test,COc1ccc(CC(=O)Nc2ccc3c(c2)CCC3)cc1OC +534629,CCCc1cc(=O)oc2c1ccc(OCC(=O)N[C@@H](CC(=O)O)C(=O)O)c2C,390.11944,[M-H]-,20.0,test,CCCc1cc(=O)oc2c(C)c(OCC(=O)N[C@@H](CC(=O)O)C(=O)O)ccc12 +534630,CCCc1cc(=O)oc2c1ccc(OCC(=O)N[C@@H](CC(=O)O)C(=O)O)c2C,390.11944,[M-H]-,20.0,test,CCCc1cc(=O)oc2c(C)c(OCC(=O)N[C@@H](CC(=O)O)C(=O)O)ccc12 +534631,CCCc1cc(=O)oc2c1ccc(OCC(=O)N[C@@H](CC(=O)O)C(=O)O)c2C,390.11944,[M-H]-,60.0,test,CCCc1cc(=O)oc2c(C)c(OCC(=O)N[C@@H](CC(=O)O)C(=O)O)ccc12 +534632,CCCc1cc(=O)oc2c1ccc(OCC(=O)N[C@@H](CC(=O)O)C(=O)O)c2C,390.11944,[M-H]-,30.0,test,CCCc1cc(=O)oc2c(C)c(OCC(=O)N[C@@H](CC(=O)O)C(=O)O)ccc12 +534633,CCCc1cc(=O)oc2c1ccc(OCC(=O)N[C@@H](CC(=O)O)C(=O)O)c2C,390.11944,[M-H]-,20.0,test,CCCc1cc(=O)oc2c(C)c(OCC(=O)N[C@@H](CC(=O)O)C(=O)O)ccc12 +534634,CCCc1cc(=O)oc2c1ccc(OCC(=O)N[C@@H](CC(=O)O)C(=O)O)c2C,390.11944,[M-H]-,60.0,test,CCCc1cc(=O)oc2c(C)c(OCC(=O)N[C@@H](CC(=O)O)C(=O)O)ccc12 +534635,CCCc1cc(=O)oc2c1ccc(OCC(=O)N[C@@H](CC(=O)O)C(=O)O)c2C,390.11944,[M-H]-,30.0,test,CCCc1cc(=O)oc2c(C)c(OCC(=O)N[C@@H](CC(=O)O)C(=O)O)ccc12 +534636,CCCc1cc(=O)oc2c1ccc(OCC(=O)N[C@@H](CC(=O)O)C(=O)O)c2C,390.11944,[M-H]-,20.0,test,CCCc1cc(=O)oc2c(C)c(OCC(=O)N[C@@H](CC(=O)O)C(=O)O)ccc12 +534637,CCCc1cc(=O)oc2c1ccc(OCC(=O)N[C@@H](CC(=O)O)C(=O)O)c2C,392.13399,[M+H]+,20.0,test,CCCc1cc(=O)oc2c(C)c(OCC(=O)N[C@@H](CC(=O)O)C(=O)O)ccc12 +534638,CCCc1cc(=O)oc2c1ccc(OCC(=O)N[C@@H](CC(=O)O)C(=O)O)c2C,392.13399,[M+H]+,20.0,test,CCCc1cc(=O)oc2c(C)c(OCC(=O)N[C@@H](CC(=O)O)C(=O)O)ccc12 +534639,CCCc1cc(=O)oc2c1ccc(OCC(=O)N[C@@H](CC(=O)O)C(=O)O)c2C,392.13399,[M+H]+,60.0,test,CCCc1cc(=O)oc2c(C)c(OCC(=O)N[C@@H](CC(=O)O)C(=O)O)ccc12 +534640,CCCc1cc(=O)oc2c1ccc(OCC(=O)N[C@@H](CC(=O)O)C(=O)O)c2C,392.13399,[M+H]+,30.0,test,CCCc1cc(=O)oc2c(C)c(OCC(=O)N[C@@H](CC(=O)O)C(=O)O)ccc12 +534641,CCCc1cc(=O)oc2c1ccc(OCC(=O)N[C@@H](CC(=O)O)C(=O)O)c2C,392.13399,[M+H]+,20.0,test,CCCc1cc(=O)oc2c(C)c(OCC(=O)N[C@@H](CC(=O)O)C(=O)O)ccc12 +534642,Cc1ccc(N2CCN(C(=O)N(C)c3ccccc3)CC2)cc1Cl,344.15242,[M+H]+,20.0,test,Cc1ccc(N2CCN(C(=O)N(C)c3ccccc3)CC2)cc1Cl +534643,Cc1ccc(N2CCN(C(=O)N(C)c3ccccc3)CC2)cc1Cl,344.15242,[M+H]+,20.0,test,Cc1ccc(N2CCN(C(=O)N(C)c3ccccc3)CC2)cc1Cl +534644,Cc1ccc(N2CCN(C(=O)N(C)c3ccccc3)CC2)cc1Cl,344.15242,[M+H]+,60.0,test,Cc1ccc(N2CCN(C(=O)N(C)c3ccccc3)CC2)cc1Cl +534645,Cc1ccc(N2CCN(C(=O)N(C)c3ccccc3)CC2)cc1Cl,344.15242,[M+H]+,30.0,test,Cc1ccc(N2CCN(C(=O)N(C)c3ccccc3)CC2)cc1Cl +534646,Cc1ccc(N2CCN(C(=O)N(C)c3ccccc3)CC2)cc1Cl,344.15242,[M+H]+,20.0,test,Cc1ccc(N2CCN(C(=O)N(C)c3ccccc3)CC2)cc1Cl +534647,Cc1ccc(N2CCN(C(=O)N(C)c3ccccc3)CC2)cc1Cl,344.15242,[M+H]+,60.0,test,Cc1ccc(N2CCN(C(=O)N(C)c3ccccc3)CC2)cc1Cl +534648,Cc1ccc(N2CCN(C(=O)N(C)c3ccccc3)CC2)cc1Cl,344.15242,[M+H]+,30.0,test,Cc1ccc(N2CCN(C(=O)N(C)c3ccccc3)CC2)cc1Cl +534649,Cc1ccc(N2CCN(C(=O)N(C)c3ccccc3)CC2)cc1Cl,344.15242,[M+H]+,20.0,test,Cc1ccc(N2CCN(C(=O)N(C)c3ccccc3)CC2)cc1Cl +534650,O=C(NCc1ccc(Cl)cc1)N1CCN(Cc2ccccc2)CC1,344.15242,[M+H]+,20.0,test,O=C(NCc1ccc(Cl)cc1)N1CCN(Cc2ccccc2)CC1 +534651,O=C(NCc1ccc(Cl)cc1)N1CCN(Cc2ccccc2)CC1,344.15242,[M+H]+,20.0,test,O=C(NCc1ccc(Cl)cc1)N1CCN(Cc2ccccc2)CC1 +534652,O=C(NCc1ccc(Cl)cc1)N1CCN(Cc2ccccc2)CC1,344.15242,[M+H]+,60.0,test,O=C(NCc1ccc(Cl)cc1)N1CCN(Cc2ccccc2)CC1 +534653,O=C(NCc1ccc(Cl)cc1)N1CCN(Cc2ccccc2)CC1,344.15242,[M+H]+,15.0,test,O=C(NCc1ccc(Cl)cc1)N1CCN(Cc2ccccc2)CC1 +534654,O=C(NCc1ccc(Cl)cc1)N1CCN(Cc2ccccc2)CC1,344.15242,[M+H]+,20.0,test,O=C(NCc1ccc(Cl)cc1)N1CCN(Cc2ccccc2)CC1 +534655,COc1cccc(CN2CCC3CN(c4ccccn4)CC32)c1Cl,344.15242,[M+H]+,20.0,test,COc1cccc(CN2CCC3CN(c4ccccn4)CC32)c1Cl +534656,COc1cccc(CN2CCC3CN(c4ccccn4)CC32)c1Cl,344.15242,[M+H]+,20.0,test,COc1cccc(CN2CCC3CN(c4ccccn4)CC32)c1Cl +534657,COc1cccc(CN2CCC3CN(c4ccccn4)CC32)c1Cl,344.15242,[M+H]+,45.0,test,COc1cccc(CN2CCC3CN(c4ccccn4)CC32)c1Cl +534658,COc1cccc(CN2CCC3CN(c4ccccn4)CC32)c1Cl,344.15242,[M+H]+,60.0,test,COc1cccc(CN2CCC3CN(c4ccccn4)CC32)c1Cl +534659,COc1cccc(CN2CCC3CN(c4ccccn4)CC32)c1Cl,344.15242,[M+H]+,20.0,test,COc1cccc(CN2CCC3CN(c4ccccn4)CC32)c1Cl +534660,COc1cccc(CN2CCC3CN(c4ccccn4)CC32)c1Cl,344.15242,[M+H]+,60.0,test,COc1cccc(CN2CCC3CN(c4ccccn4)CC32)c1Cl +534661,COc1cccc(CN2CCC3CN(c4ccccn4)CC32)c1Cl,344.15242,[M+H]+,45.0,test,COc1cccc(CN2CCC3CN(c4ccccn4)CC32)c1Cl +534662,COc1cccc(CN2CCC3CN(c4ccccn4)CC32)c1Cl,344.15242,[M+H]+,20.0,test,COc1cccc(CN2CCC3CN(c4ccccn4)CC32)c1Cl +534663,O=C(NCCCc1ccccc1)Nc1cc(N2CCCS2(=O)=O)c(Cl)cc1,406.09976,[M-H]-,20.0,test,O=C(NCCCc1ccccc1)Nc1ccc(Cl)c(N2CCCS2(=O)=O)c1 +534664,O=C(NCCCc1ccccc1)Nc1cc(N2CCCS2(=O)=O)c(Cl)cc1,406.09976,[M-H]-,20.0,test,O=C(NCCCc1ccccc1)Nc1ccc(Cl)c(N2CCCS2(=O)=O)c1 +534665,O=C(NCCCc1ccccc1)Nc1cc(N2CCCS2(=O)=O)c(Cl)cc1,406.09976,[M-H]-,60.0,test,O=C(NCCCc1ccccc1)Nc1ccc(Cl)c(N2CCCS2(=O)=O)c1 +534666,O=C(NCCCc1ccccc1)Nc1cc(N2CCCS2(=O)=O)c(Cl)cc1,406.09976,[M-H]-,30.0,test,O=C(NCCCc1ccccc1)Nc1ccc(Cl)c(N2CCCS2(=O)=O)c1 +534667,O=C(NCCCc1ccccc1)Nc1cc(N2CCCS2(=O)=O)c(Cl)cc1,406.09976,[M-H]-,20.0,test,O=C(NCCCc1ccccc1)Nc1ccc(Cl)c(N2CCCS2(=O)=O)c1 +534668,O=C(NCCCc1ccccc1)Nc1cc(N2CCCS2(=O)=O)c(Cl)cc1,442.07644,[M+Cl]-,20.0,test,O=C(NCCCc1ccccc1)Nc1ccc(Cl)c(N2CCCS2(=O)=O)c1 +534669,O=C(NCCCc1ccccc1)Nc1cc(N2CCCS2(=O)=O)c(Cl)cc1,442.07644,[M+Cl]-,15.0,test,O=C(NCCCc1ccccc1)Nc1ccc(Cl)c(N2CCCS2(=O)=O)c1 +534670,O=C(NCCCc1ccccc1)Nc1cc(N2CCCS2(=O)=O)c(Cl)cc1,442.07644,[M+Cl]-,20.0,test,O=C(NCCCc1ccccc1)Nc1ccc(Cl)c(N2CCCS2(=O)=O)c1 +534671,O=C(NCCCc1ccccc1)Nc1cc(N2CCCS2(=O)=O)c(Cl)cc1,452.10524,[M+FA]-,20.0,test,O=C(NCCCc1ccccc1)Nc1ccc(Cl)c(N2CCCS2(=O)=O)c1 +534672,O=C(NCCCc1ccccc1)Nc1cc(N2CCCS2(=O)=O)c(Cl)cc1,452.10524,[M+FA]-,20.0,test,O=C(NCCCc1ccccc1)Nc1ccc(Cl)c(N2CCCS2(=O)=O)c1 +534673,O=C(NCCCc1ccccc1)Nc1cc(N2CCCS2(=O)=O)c(Cl)cc1,452.10524,[M+FA]-,60.0,test,O=C(NCCCc1ccccc1)Nc1ccc(Cl)c(N2CCCS2(=O)=O)c1 +534674,O=C(NCCCc1ccccc1)Nc1cc(N2CCCS2(=O)=O)c(Cl)cc1,452.10524,[M+FA]-,15.0,test,O=C(NCCCc1ccccc1)Nc1ccc(Cl)c(N2CCCS2(=O)=O)c1 +534675,O=C(NCCCc1ccccc1)Nc1cc(N2CCCS2(=O)=O)c(Cl)cc1,452.10524,[M+FA]-,20.0,test,O=C(NCCCc1ccccc1)Nc1ccc(Cl)c(N2CCCS2(=O)=O)c1 +534676,O=C(NCCCc1ccccc1)Nc1cc(N2CCCS2(=O)=O)c(Cl)cc1,452.10524,[M+FA]-,60.0,test,O=C(NCCCc1ccccc1)Nc1ccc(Cl)c(N2CCCS2(=O)=O)c1 +534677,O=C(NCCCc1ccccc1)Nc1cc(N2CCCS2(=O)=O)c(Cl)cc1,452.10524,[M+FA]-,15.0,test,O=C(NCCCc1ccccc1)Nc1ccc(Cl)c(N2CCCS2(=O)=O)c1 +534678,O=C(NCCCc1ccccc1)Nc1cc(N2CCCS2(=O)=O)c(Cl)cc1,452.10524,[M+FA]-,20.0,test,O=C(NCCCc1ccccc1)Nc1ccc(Cl)c(N2CCCS2(=O)=O)c1 +534679,O=C(NCCCc1ccccc1)Nc1cc(N2CCCS2(=O)=O)c(Cl)cc1,408.11432,[M+H]+,20.0,test,O=C(NCCCc1ccccc1)Nc1ccc(Cl)c(N2CCCS2(=O)=O)c1 +534680,O=C(NCCCc1ccccc1)Nc1cc(N2CCCS2(=O)=O)c(Cl)cc1,408.11432,[M+H]+,20.0,test,O=C(NCCCc1ccccc1)Nc1ccc(Cl)c(N2CCCS2(=O)=O)c1 +534681,O=C(NCCCc1ccccc1)Nc1cc(N2CCCS2(=O)=O)c(Cl)cc1,408.11432,[M+H]+,60.0,test,O=C(NCCCc1ccccc1)Nc1ccc(Cl)c(N2CCCS2(=O)=O)c1 +534682,O=C(NCCCc1ccccc1)Nc1cc(N2CCCS2(=O)=O)c(Cl)cc1,408.11432,[M+H]+,30.0,test,O=C(NCCCc1ccccc1)Nc1ccc(Cl)c(N2CCCS2(=O)=O)c1 +534683,O=C(NCCCc1ccccc1)Nc1cc(N2CCCS2(=O)=O)c(Cl)cc1,408.11432,[M+H]+,20.0,test,O=C(NCCCc1ccccc1)Nc1ccc(Cl)c(N2CCCS2(=O)=O)c1 +534684,COCC1(O)CCN(C(=O)Nc2cc(Oc3ccccc3Cl)ncc2)CC1,390.12261,[M-H]-,20.0,test,COCC1(O)CCN(C(=O)Nc2ccnc(Oc3ccccc3Cl)c2)CC1 +534685,COCC1(O)CCN(C(=O)Nc2cc(Oc3ccccc3Cl)ncc2)CC1,390.12261,[M-H]-,20.0,test,COCC1(O)CCN(C(=O)Nc2ccnc(Oc3ccccc3Cl)c2)CC1 +534686,COCC1(O)CCN(C(=O)Nc2cc(Oc3ccccc3Cl)ncc2)CC1,390.12261,[M-H]-,60.0,test,COCC1(O)CCN(C(=O)Nc2ccnc(Oc3ccccc3Cl)c2)CC1 +534687,COCC1(O)CCN(C(=O)Nc2cc(Oc3ccccc3Cl)ncc2)CC1,390.12261,[M-H]-,20.0,test,COCC1(O)CCN(C(=O)Nc2ccnc(Oc3ccccc3Cl)c2)CC1 +534688,COCC1(O)CCN(C(=O)Nc2cc(Oc3ccccc3Cl)ncc2)CC1,390.12261,[M-H]-,45.0,test,COCC1(O)CCN(C(=O)Nc2ccnc(Oc3ccccc3Cl)c2)CC1 +534689,COCC1(O)CCN(C(=O)Nc2cc(Oc3ccccc3Cl)ncc2)CC1,390.12261,[M-H]-,60.0,test,COCC1(O)CCN(C(=O)Nc2ccnc(Oc3ccccc3Cl)c2)CC1 +534690,COCC1(O)CCN(C(=O)Nc2cc(Oc3ccccc3Cl)ncc2)CC1,390.12261,[M-H]-,20.0,test,COCC1(O)CCN(C(=O)Nc2ccnc(Oc3ccccc3Cl)c2)CC1 +534691,COCC1(O)CCN(C(=O)Nc2cc(Oc3ccccc3Cl)ncc2)CC1,390.12261,[M-H]-,45.0,test,COCC1(O)CCN(C(=O)Nc2ccnc(Oc3ccccc3Cl)c2)CC1 +534692,COCC1(O)CCN(C(=O)Nc2cc(Oc3ccccc3Cl)ncc2)CC1,426.09929,[M+Cl]-,20.0,test,COCC1(O)CCN(C(=O)Nc2ccnc(Oc3ccccc3Cl)c2)CC1 +534693,COCC1(O)CCN(C(=O)Nc2cc(Oc3ccccc3Cl)ncc2)CC1,426.09929,[M+Cl]-,20.0,test,COCC1(O)CCN(C(=O)Nc2ccnc(Oc3ccccc3Cl)c2)CC1 +534694,COCC1(O)CCN(C(=O)Nc2cc(Oc3ccccc3Cl)ncc2)CC1,426.09929,[M+Cl]-,60.0,test,COCC1(O)CCN(C(=O)Nc2ccnc(Oc3ccccc3Cl)c2)CC1 +534695,COCC1(O)CCN(C(=O)Nc2cc(Oc3ccccc3Cl)ncc2)CC1,426.09929,[M+Cl]-,15.0,test,COCC1(O)CCN(C(=O)Nc2ccnc(Oc3ccccc3Cl)c2)CC1 +534696,COCC1(O)CCN(C(=O)Nc2cc(Oc3ccccc3Cl)ncc2)CC1,426.09929,[M+Cl]-,20.0,test,COCC1(O)CCN(C(=O)Nc2ccnc(Oc3ccccc3Cl)c2)CC1 +534697,COCC1(O)CCN(C(=O)Nc2cc(Oc3ccccc3Cl)ncc2)CC1,436.12809,[M+FA]-,20.0,test,COCC1(O)CCN(C(=O)Nc2ccnc(Oc3ccccc3Cl)c2)CC1 +534698,COCC1(O)CCN(C(=O)Nc2cc(Oc3ccccc3Cl)ncc2)CC1,436.12809,[M+FA]-,20.0,test,COCC1(O)CCN(C(=O)Nc2ccnc(Oc3ccccc3Cl)c2)CC1 +534699,COCC1(O)CCN(C(=O)Nc2cc(Oc3ccccc3Cl)ncc2)CC1,436.12809,[M+FA]-,60.0,test,COCC1(O)CCN(C(=O)Nc2ccnc(Oc3ccccc3Cl)c2)CC1 +534700,COCC1(O)CCN(C(=O)Nc2cc(Oc3ccccc3Cl)ncc2)CC1,436.12809,[M+FA]-,15.0,test,COCC1(O)CCN(C(=O)Nc2ccnc(Oc3ccccc3Cl)c2)CC1 +534701,COCC1(O)CCN(C(=O)Nc2cc(Oc3ccccc3Cl)ncc2)CC1,436.12809,[M+FA]-,20.0,test,COCC1(O)CCN(C(=O)Nc2ccnc(Oc3ccccc3Cl)c2)CC1 +534702,COCC1(O)CCN(C(=O)Nc2cc(Oc3ccccc3Cl)ncc2)CC1,392.13716,[M+H]+,20.0,test,COCC1(O)CCN(C(=O)Nc2ccnc(Oc3ccccc3Cl)c2)CC1 +534703,COCC1(O)CCN(C(=O)Nc2cc(Oc3ccccc3Cl)ncc2)CC1,392.13716,[M+H]+,20.0,test,COCC1(O)CCN(C(=O)Nc2ccnc(Oc3ccccc3Cl)c2)CC1 +534704,COCC1(O)CCN(C(=O)Nc2cc(Oc3ccccc3Cl)ncc2)CC1,392.13716,[M+H]+,60.0,test,COCC1(O)CCN(C(=O)Nc2ccnc(Oc3ccccc3Cl)c2)CC1 +534705,COCC1(O)CCN(C(=O)Nc2cc(Oc3ccccc3Cl)ncc2)CC1,392.13716,[M+H]+,30.0,test,COCC1(O)CCN(C(=O)Nc2ccnc(Oc3ccccc3Cl)c2)CC1 +534706,COCC1(O)CCN(C(=O)Nc2cc(Oc3ccccc3Cl)ncc2)CC1,392.13716,[M+H]+,20.0,test,COCC1(O)CCN(C(=O)Nc2ccnc(Oc3ccccc3Cl)c2)CC1 +534707,COCC1(O)CCN(C(=O)Nc2cc(Oc3ccccc3Cl)ncc2)CC1,392.13716,[M+H]+,60.0,test,COCC1(O)CCN(C(=O)Nc2ccnc(Oc3ccccc3Cl)c2)CC1 +534708,COCC1(O)CCN(C(=O)Nc2cc(Oc3ccccc3Cl)ncc2)CC1,392.13716,[M+H]+,30.0,test,COCC1(O)CCN(C(=O)Nc2ccnc(Oc3ccccc3Cl)c2)CC1 +534709,COCC1(O)CCN(C(=O)Nc2cc(Oc3ccccc3Cl)ncc2)CC1,392.13716,[M+H]+,20.0,test,COCC1(O)CCN(C(=O)Nc2ccnc(Oc3ccccc3Cl)c2)CC1 +534710,CSc1cccc(NC(=O)CN2CCc3c(cc(O)cc3)CC2)c1,341.13292,[M-H]-,20.0,test,CSc1cccc(NC(=O)CN2CCc3ccc(O)cc3CC2)c1 +534711,CSc1cccc(NC(=O)CN2CCc3c(cc(O)cc3)CC2)c1,341.13292,[M-H]-,60.0,test,CSc1cccc(NC(=O)CN2CCc3ccc(O)cc3CC2)c1 +534712,CSc1cccc(NC(=O)CN2CCc3c(cc(O)cc3)CC2)c1,341.13292,[M-H]-,20.0,test,CSc1cccc(NC(=O)CN2CCc3ccc(O)cc3CC2)c1 +534713,CSc1cccc(NC(=O)CN2CCc3c(cc(O)cc3)CC2)c1,341.13292,[M-H]-,45.0,test,CSc1cccc(NC(=O)CN2CCc3ccc(O)cc3CC2)c1 +534714,CSc1cccc(NC(=O)CN2CCc3c(cc(O)cc3)CC2)c1,343.14747,[M+H]+,20.0,test,CSc1cccc(NC(=O)CN2CCc3ccc(O)cc3CC2)c1 +534715,CSc1cccc(NC(=O)CN2CCc3c(cc(O)cc3)CC2)c1,343.14747,[M+H]+,20.0,test,CSc1cccc(NC(=O)CN2CCc3ccc(O)cc3CC2)c1 +534716,CSc1cccc(NC(=O)CN2CCc3c(cc(O)cc3)CC2)c1,343.14747,[M+H]+,60.0,test,CSc1cccc(NC(=O)CN2CCc3ccc(O)cc3CC2)c1 +534717,CSc1cccc(NC(=O)CN2CCc3c(cc(O)cc3)CC2)c1,343.14747,[M+H]+,30.0,test,CSc1cccc(NC(=O)CN2CCc3ccc(O)cc3CC2)c1 +534718,CSc1cccc(NC(=O)CN2CCc3c(cc(O)cc3)CC2)c1,343.14747,[M+H]+,20.0,test,CSc1cccc(NC(=O)CN2CCc3ccc(O)cc3CC2)c1 +534719,Cc1cc(C)c(CC(=O)Nc2nc3c(s2)C(=O)CC(C)(C)C3)cc1,341.13292,[M-H]-,20.0,test,Cc1ccc(CC(=O)Nc2nc3c(s2)C(=O)CC(C)(C)C3)c(C)c1 +534720,Cc1cc(C)c(CC(=O)Nc2nc3c(s2)C(=O)CC(C)(C)C3)cc1,341.13292,[M-H]-,20.0,test,Cc1ccc(CC(=O)Nc2nc3c(s2)C(=O)CC(C)(C)C3)c(C)c1 +534721,Cc1cc(C)c(CC(=O)Nc2nc3c(s2)C(=O)CC(C)(C)C3)cc1,341.13292,[M-H]-,60.0,test,Cc1ccc(CC(=O)Nc2nc3c(s2)C(=O)CC(C)(C)C3)c(C)c1 +534722,Cc1cc(C)c(CC(=O)Nc2nc3c(s2)C(=O)CC(C)(C)C3)cc1,341.13292,[M-H]-,20.0,test,Cc1ccc(CC(=O)Nc2nc3c(s2)C(=O)CC(C)(C)C3)c(C)c1 +534723,Cc1cc(C)c(CC(=O)Nc2nc3c(s2)C(=O)CC(C)(C)C3)cc1,341.13292,[M-H]-,45.0,test,Cc1ccc(CC(=O)Nc2nc3c(s2)C(=O)CC(C)(C)C3)c(C)c1 +534724,Cc1cc(C)c(CC(=O)Nc2nc3c(s2)C(=O)CC(C)(C)C3)cc1,343.14747,[M+H]+,20.0,test,Cc1ccc(CC(=O)Nc2nc3c(s2)C(=O)CC(C)(C)C3)c(C)c1 +534725,Cc1cc(C)c(CC(=O)Nc2nc3c(s2)C(=O)CC(C)(C)C3)cc1,343.14747,[M+H]+,20.0,test,Cc1ccc(CC(=O)Nc2nc3c(s2)C(=O)CC(C)(C)C3)c(C)c1 +534726,Cc1cc(C)c(CC(=O)Nc2nc3c(s2)C(=O)CC(C)(C)C3)cc1,343.14747,[M+H]+,60.0,test,Cc1ccc(CC(=O)Nc2nc3c(s2)C(=O)CC(C)(C)C3)c(C)c1 +534727,Cc1cc(C)c(CC(=O)Nc2nc3c(s2)C(=O)CC(C)(C)C3)cc1,343.14747,[M+H]+,30.0,test,Cc1ccc(CC(=O)Nc2nc3c(s2)C(=O)CC(C)(C)C3)c(C)c1 +534728,Cc1cc(C)c(CC(=O)Nc2nc3c(s2)C(=O)CC(C)(C)C3)cc1,343.14747,[M+H]+,20.0,test,Cc1ccc(CC(=O)Nc2nc3c(s2)C(=O)CC(C)(C)C3)c(C)c1 +534729,Cc1cc(C)c(CC(=O)Nc2nc3c(s2)C(=O)CC(C)(C)C3)cc1,343.14747,[M+H]+,60.0,test,Cc1ccc(CC(=O)Nc2nc3c(s2)C(=O)CC(C)(C)C3)c(C)c1 +534730,Cc1cc(C)c(CC(=O)Nc2nc3c(s2)C(=O)CC(C)(C)C3)cc1,343.14747,[M+H]+,30.0,test,Cc1ccc(CC(=O)Nc2nc3c(s2)C(=O)CC(C)(C)C3)c(C)c1 +534731,Cc1cc(C)c(CC(=O)Nc2nc3c(s2)C(=O)CC(C)(C)C3)cc1,343.14747,[M+H]+,20.0,test,Cc1ccc(CC(=O)Nc2nc3c(s2)C(=O)CC(C)(C)C3)c(C)c1 +534732,CCC(C(=O)Nc1sc2c(c1C(N)=O)CCCC2)c1ccccc1,341.13292,[M-H]-,20.0,test,CCC(C(=O)Nc1sc2c(c1C(N)=O)CCCC2)c1ccccc1 +534733,CCC(C(=O)Nc1sc2c(c1C(N)=O)CCCC2)c1ccccc1,341.13292,[M-H]-,20.0,test,CCC(C(=O)Nc1sc2c(c1C(N)=O)CCCC2)c1ccccc1 +534734,CCC(C(=O)Nc1sc2c(c1C(N)=O)CCCC2)c1ccccc1,341.13292,[M-H]-,45.0,test,CCC(C(=O)Nc1sc2c(c1C(N)=O)CCCC2)c1ccccc1 +534735,CCC(C(=O)Nc1sc2c(c1C(N)=O)CCCC2)c1ccccc1,341.13292,[M-H]-,60.0,test,CCC(C(=O)Nc1sc2c(c1C(N)=O)CCCC2)c1ccccc1 +534736,CCC(C(=O)Nc1sc2c(c1C(N)=O)CCCC2)c1ccccc1,341.13292,[M-H]-,20.0,test,CCC(C(=O)Nc1sc2c(c1C(N)=O)CCCC2)c1ccccc1 +534737,CCC(C(=O)Nc1sc2c(c1C(N)=O)CCCC2)c1ccccc1,341.13292,[M-H]-,20.0,test,CCC(C(=O)Nc1sc2c(c1C(N)=O)CCCC2)c1ccccc1 +534738,CCC(C(=O)Nc1sc2c(c1C(N)=O)CCCC2)c1ccccc1,341.13292,[M-H]-,45.0,test,CCC(C(=O)Nc1sc2c(c1C(N)=O)CCCC2)c1ccccc1 +534739,CCC(C(=O)Nc1sc2c(c1C(N)=O)CCCC2)c1ccccc1,341.13292,[M-H]-,60.0,test,CCC(C(=O)Nc1sc2c(c1C(N)=O)CCCC2)c1ccccc1 +534740,CCc1ccc(/C=N/NC(=O)c2ccc(OC3CCCC3)cc2)s1,341.13292,[M-H]-,20.0,test,CCc1ccc(/C=N/NC(=O)c2ccc(OC3CCCC3)cc2)s1 +534741,CCc1ccc(/C=N/NC(=O)c2ccc(OC3CCCC3)cc2)s1,341.13292,[M-H]-,20.0,test,CCc1ccc(/C=N/NC(=O)c2ccc(OC3CCCC3)cc2)s1 +534742,CCc1ccc(/C=N/NC(=O)c2ccc(OC3CCCC3)cc2)s1,341.13292,[M-H]-,45.0,test,CCc1ccc(/C=N/NC(=O)c2ccc(OC3CCCC3)cc2)s1 +534743,CCc1ccc(/C=N/NC(=O)c2ccc(OC3CCCC3)cc2)s1,341.13292,[M-H]-,60.0,test,CCc1ccc(/C=N/NC(=O)c2ccc(OC3CCCC3)cc2)s1 +534744,CCc1ccccc1NC(=O)CSCC(=O)Nc1ccc(C)cc1,341.13292,[M-H]-,20.0,test,CCc1ccccc1NC(=O)CSCC(=O)Nc1ccc(C)cc1 +534745,CCc1ccccc1NC(=O)CSCC(=O)Nc1ccc(C)cc1,341.13292,[M-H]-,20.0,test,CCc1ccccc1NC(=O)CSCC(=O)Nc1ccc(C)cc1 +534746,CCc1ccccc1NC(=O)CSCC(=O)Nc1ccc(C)cc1,341.13292,[M-H]-,60.0,test,CCc1ccccc1NC(=O)CSCC(=O)Nc1ccc(C)cc1 +534747,CCc1ccccc1NC(=O)CSCC(=O)Nc1ccc(C)cc1,341.13292,[M-H]-,30.0,test,CCc1ccccc1NC(=O)CSCC(=O)Nc1ccc(C)cc1 +534748,CCc1ccccc1NC(=O)CSCC(=O)Nc1ccc(C)cc1,341.13292,[M-H]-,20.0,test,CCc1ccccc1NC(=O)CSCC(=O)Nc1ccc(C)cc1 +534749,CCc1ccccc1NC(=O)CSCC(=O)Nc1ccc(C)cc1,341.13292,[M-H]-,20.0,test,CCc1ccccc1NC(=O)CSCC(=O)Nc1ccc(C)cc1 +534750,CCc1ccccc1NC(=O)CSCC(=O)Nc1ccc(C)cc1,341.13292,[M-H]-,30.0,test,CCc1ccccc1NC(=O)CSCC(=O)Nc1ccc(C)cc1 +534751,CCc1ccccc1NC(=O)CSCC(=O)Nc1ccc(C)cc1,341.13292,[M-H]-,60.0,test,CCc1ccccc1NC(=O)CSCC(=O)Nc1ccc(C)cc1 +534752,CCc1ccccc1NC(=O)CSCC(=O)Nc1ccc(C)cc1,377.1096,[M+Cl]-,20.0,test,CCc1ccccc1NC(=O)CSCC(=O)Nc1ccc(C)cc1 +534753,CCc1ccccc1NC(=O)CSCC(=O)Nc1ccc(C)cc1,377.1096,[M+Cl]-,20.0,test,CCc1ccccc1NC(=O)CSCC(=O)Nc1ccc(C)cc1 +534754,CCc1ccccc1NC(=O)CSCC(=O)Nc1ccc(C)cc1,377.1096,[M+Cl]-,60.0,test,CCc1ccccc1NC(=O)CSCC(=O)Nc1ccc(C)cc1 +534755,CCc1ccccc1NC(=O)CSCC(=O)Nc1ccc(C)cc1,377.1096,[M+Cl]-,20.0,test,CCc1ccccc1NC(=O)CSCC(=O)Nc1ccc(C)cc1 +534756,CC(C)c1cccc(C(C)C)c1NC1=NS(=O)(=O)c2ccccc21,341.13292,[M-H]-,20.0,test,CC(C)c1cccc(C(C)C)c1NC1=NS(=O)(=O)c2ccccc21 +534757,CC(C)c1cccc(C(C)C)c1NC1=NS(=O)(=O)c2ccccc21,341.13292,[M-H]-,20.0,test,CC(C)c1cccc(C(C)C)c1NC1=NS(=O)(=O)c2ccccc21 +534758,CC(C)c1cccc(C(C)C)c1NC1=NS(=O)(=O)c2ccccc21,341.13292,[M-H]-,60.0,test,CC(C)c1cccc(C(C)C)c1NC1=NS(=O)(=O)c2ccccc21 +534759,CC(C)c1cccc(C(C)C)c1NC1=NS(=O)(=O)c2ccccc21,341.13292,[M-H]-,20.0,test,CC(C)c1cccc(C(C)C)c1NC1=NS(=O)(=O)c2ccccc21 +534760,CC(C)c1cccc(C(C)C)c1NC1=NS(=O)(=O)c2ccccc21,341.13292,[M-H]-,20.0,test,CC(C)c1cccc(C(C)C)c1NC1=NS(=O)(=O)c2ccccc21 +534761,CC(C)c1cccc(C(C)C)c1NC1=NS(=O)(=O)c2ccccc21,341.13292,[M-H]-,60.0,test,CC(C)c1cccc(C(C)C)c1NC1=NS(=O)(=O)c2ccccc21 +534762,CC(C)c1cccc(C(C)C)c1NC1=NS(=O)(=O)c2ccccc21,377.1096,[M+Cl]-,20.0,test,CC(C)c1cccc(C(C)C)c1NC1=NS(=O)(=O)c2ccccc21 +534763,CC(C)c1cccc(C(C)C)c1NC1=NS(=O)(=O)c2ccccc21,377.1096,[M+Cl]-,20.0,test,CC(C)c1cccc(C(C)C)c1NC1=NS(=O)(=O)c2ccccc21 +534764,CC(C)c1cccc(C(C)C)c1NC1=NS(=O)(=O)c2ccccc21,377.1096,[M+Cl]-,60.0,test,CC(C)c1cccc(C(C)C)c1NC1=NS(=O)(=O)c2ccccc21 +534765,CC(C)c1cccc(C(C)C)c1NC1=NS(=O)(=O)c2ccccc21,377.1096,[M+Cl]-,15.0,test,CC(C)c1cccc(C(C)C)c1NC1=NS(=O)(=O)c2ccccc21 +534766,Cc1ccc(CC(=O)Nc2nc3c(s2)C(=O)CC(C)(C)C3)c(C)c1,341.13292,[M-H]-,20.0,test,Cc1ccc(CC(=O)Nc2nc3c(s2)C(=O)CC(C)(C)C3)c(C)c1 +534767,Cc1ccc(CC(=O)Nc2nc3c(s2)C(=O)CC(C)(C)C3)c(C)c1,341.13292,[M-H]-,20.0,test,Cc1ccc(CC(=O)Nc2nc3c(s2)C(=O)CC(C)(C)C3)c(C)c1 +534768,Cc1ccc(CC(=O)Nc2nc3c(s2)C(=O)CC(C)(C)C3)c(C)c1,341.13292,[M-H]-,45.0,test,Cc1ccc(CC(=O)Nc2nc3c(s2)C(=O)CC(C)(C)C3)c(C)c1 +534769,Cc1ccc(CC(=O)Nc2nc3c(s2)C(=O)CC(C)(C)C3)c(C)c1,341.13292,[M-H]-,60.0,test,Cc1ccc(CC(=O)Nc2nc3c(s2)C(=O)CC(C)(C)C3)c(C)c1 +534770,Cc1ccc(CC(=O)Nc2nc3c(s2)C(=O)CC(C)(C)C3)c(C)c1,341.13292,[M-H]-,20.0,test,Cc1ccc(CC(=O)Nc2nc3c(s2)C(=O)CC(C)(C)C3)c(C)c1 +534771,Cc1ccc(CC(=O)Nc2nc3c(s2)C(=O)CC(C)(C)C3)c(C)c1,341.13292,[M-H]-,45.0,test,Cc1ccc(CC(=O)Nc2nc3c(s2)C(=O)CC(C)(C)C3)c(C)c1 +534772,Cc1ccc(CC(=O)Nc2nc3c(s2)C(=O)CC(C)(C)C3)c(C)c1,341.13292,[M-H]-,20.0,test,Cc1ccc(CC(=O)Nc2nc3c(s2)C(=O)CC(C)(C)C3)c(C)c1 +534773,Cc1ccc(CC(=O)Nc2nc3c(s2)C(=O)CC(C)(C)C3)c(C)c1,341.13292,[M-H]-,60.0,test,Cc1ccc(CC(=O)Nc2nc3c(s2)C(=O)CC(C)(C)C3)c(C)c1 +534774,CCC(C)Oc1ccc(OCCSc2nc3ccccc3[nH]2)cc1,341.13292,[M-H]-,20.0,test,CCC(C)Oc1ccc(OCCSc2nc3ccccc3[nH]2)cc1 +534775,CCC(C)Oc1ccc(OCCSc2nc3ccccc3[nH]2)cc1,341.13292,[M-H]-,20.0,test,CCC(C)Oc1ccc(OCCSc2nc3ccccc3[nH]2)cc1 +534776,CCC(C)Oc1ccc(OCCSc2nc3ccccc3[nH]2)cc1,341.13292,[M-H]-,60.0,test,CCC(C)Oc1ccc(OCCSc2nc3ccccc3[nH]2)cc1 +534777,CCC(C)Oc1ccc(OCCSc2nc3ccccc3[nH]2)cc1,341.13292,[M-H]-,15.0,test,CCC(C)Oc1ccc(OCCSc2nc3ccccc3[nH]2)cc1 +534778,CCC(C)Oc1ccc(OCCSc2nc3ccccc3[nH]2)cc1,341.13292,[M-H]-,20.0,test,CCC(C)Oc1ccc(OCCSc2nc3ccccc3[nH]2)cc1 +534779,CCC(C)Oc1ccc(OCCSc2nc3ccccc3[nH]2)cc1,341.13292,[M-H]-,20.0,test,CCC(C)Oc1ccc(OCCSc2nc3ccccc3[nH]2)cc1 +534780,CCC(C)Oc1ccc(OCCSc2nc3ccccc3[nH]2)cc1,341.13292,[M-H]-,15.0,test,CCC(C)Oc1ccc(OCCSc2nc3ccccc3[nH]2)cc1 +534781,CCC(C)Oc1ccc(OCCSc2nc3ccccc3[nH]2)cc1,341.13292,[M-H]-,60.0,test,CCC(C)Oc1ccc(OCCSc2nc3ccccc3[nH]2)cc1 +534782,CCC(C)Oc1ccc(OCCSc2nc3ccccc3[nH]2)cc1,377.1096,[M+Cl]-,20.0,test,CCC(C)Oc1ccc(OCCSc2nc3ccccc3[nH]2)cc1 +534783,CCC(C)Oc1ccc(OCCSc2nc3ccccc3[nH]2)cc1,377.1096,[M+Cl]-,20.0,test,CCC(C)Oc1ccc(OCCSc2nc3ccccc3[nH]2)cc1 +534784,CCC(C)Oc1ccc(OCCSc2nc3ccccc3[nH]2)cc1,377.1096,[M+Cl]-,60.0,test,CCC(C)Oc1ccc(OCCSc2nc3ccccc3[nH]2)cc1 +534785,CCC(C)Oc1ccc(OCCSc2nc3ccccc3[nH]2)cc1,377.1096,[M+Cl]-,15.0,test,CCC(C)Oc1ccc(OCCSc2nc3ccccc3[nH]2)cc1 +534786,CCC(C)Oc1ccc(OCCSc2nc3ccccc3[nH]2)cc1,377.1096,[M+Cl]-,20.0,test,CCC(C)Oc1ccc(OCCSc2nc3ccccc3[nH]2)cc1 +534787,CCC(C(=O)Nc1sc2c(c1C(N)=O)CCCC2)c1ccccc1,343.14747,[M+H]+,20.0,test,CCC(C(=O)Nc1sc2c(c1C(N)=O)CCCC2)c1ccccc1 +534788,CCC(C(=O)Nc1sc2c(c1C(N)=O)CCCC2)c1ccccc1,343.14747,[M+H]+,20.0,test,CCC(C(=O)Nc1sc2c(c1C(N)=O)CCCC2)c1ccccc1 +534789,CCC(C(=O)Nc1sc2c(c1C(N)=O)CCCC2)c1ccccc1,343.14747,[M+H]+,60.0,test,CCC(C(=O)Nc1sc2c(c1C(N)=O)CCCC2)c1ccccc1 +534790,CCC(C(=O)Nc1sc2c(c1C(N)=O)CCCC2)c1ccccc1,343.14747,[M+H]+,15.0,test,CCC(C(=O)Nc1sc2c(c1C(N)=O)CCCC2)c1ccccc1 +534791,CCC(C(=O)Nc1sc2c(c1C(N)=O)CCCC2)c1ccccc1,343.14747,[M+H]+,20.0,test,CCC(C(=O)Nc1sc2c(c1C(N)=O)CCCC2)c1ccccc1 +534792,CCC(C(=O)NCc1cccs1)N1C(=O)CCCc2ccccc21,343.14747,[M+H]+,20.0,test,CCC(C(=O)NCc1cccs1)N1C(=O)CCCc2ccccc21 +534793,CCC(C(=O)NCc1cccs1)N1C(=O)CCCc2ccccc21,343.14747,[M+H]+,20.0,test,CCC(C(=O)NCc1cccs1)N1C(=O)CCCc2ccccc21 +534794,CCC(C(=O)NCc1cccs1)N1C(=O)CCCc2ccccc21,343.14747,[M+H]+,60.0,test,CCC(C(=O)NCc1cccs1)N1C(=O)CCCc2ccccc21 +534795,CCC(C(=O)NCc1cccs1)N1C(=O)CCCc2ccccc21,343.14747,[M+H]+,15.0,test,CCC(C(=O)NCc1cccs1)N1C(=O)CCCc2ccccc21 +534796,CCC(C(=O)NCc1cccs1)N1C(=O)CCCc2ccccc21,343.14747,[M+H]+,20.0,test,CCC(C(=O)NCc1cccs1)N1C(=O)CCCc2ccccc21 +534797,Cc1ccc(CC(=O)Nc2nc3c(s2)C(=O)CC(C)(C)C3)c(C)c1,343.14747,[M+H]+,20.0,test,Cc1ccc(CC(=O)Nc2nc3c(s2)C(=O)CC(C)(C)C3)c(C)c1 +534798,Cc1ccc(CC(=O)Nc2nc3c(s2)C(=O)CC(C)(C)C3)c(C)c1,343.14747,[M+H]+,20.0,test,Cc1ccc(CC(=O)Nc2nc3c(s2)C(=O)CC(C)(C)C3)c(C)c1 +534799,Cc1ccc(CC(=O)Nc2nc3c(s2)C(=O)CC(C)(C)C3)c(C)c1,343.14747,[M+H]+,60.0,test,Cc1ccc(CC(=O)Nc2nc3c(s2)C(=O)CC(C)(C)C3)c(C)c1 +534800,Cc1ccc(CC(=O)Nc2nc3c(s2)C(=O)CC(C)(C)C3)c(C)c1,343.14747,[M+H]+,30.0,test,Cc1ccc(CC(=O)Nc2nc3c(s2)C(=O)CC(C)(C)C3)c(C)c1 +534801,Cc1ccc(CC(=O)Nc2nc3c(s2)C(=O)CC(C)(C)C3)c(C)c1,343.14747,[M+H]+,20.0,test,Cc1ccc(CC(=O)Nc2nc3c(s2)C(=O)CC(C)(C)C3)c(C)c1 +534802,Cc1ccc(CC(=O)Nc2nc3c(s2)C(=O)CC(C)(C)C3)c(C)c1,343.14747,[M+H]+,60.0,test,Cc1ccc(CC(=O)Nc2nc3c(s2)C(=O)CC(C)(C)C3)c(C)c1 +534803,Cc1ccc(CC(=O)Nc2nc3c(s2)C(=O)CC(C)(C)C3)c(C)c1,343.14747,[M+H]+,30.0,test,Cc1ccc(CC(=O)Nc2nc3c(s2)C(=O)CC(C)(C)C3)c(C)c1 +534804,Cc1ccc(CC(=O)Nc2nc3c(s2)C(=O)CC(C)(C)C3)c(C)c1,343.14747,[M+H]+,20.0,test,Cc1ccc(CC(=O)Nc2nc3c(s2)C(=O)CC(C)(C)C3)c(C)c1 +534805,CCCCOc1cccc(C(=O)NC(=S)Nc2ccc(C)cc2)c1,343.14747,[M+H]+,20.0,test,CCCCOc1cccc(C(=O)NC(=S)Nc2ccc(C)cc2)c1 +534806,CCCCOc1cccc(C(=O)NC(=S)Nc2ccc(C)cc2)c1,343.14747,[M+H]+,20.0,test,CCCCOc1cccc(C(=O)NC(=S)Nc2ccc(C)cc2)c1 +534807,CCCCOc1cccc(C(=O)NC(=S)Nc2ccc(C)cc2)c1,343.14747,[M+H]+,60.0,test,CCCCOc1cccc(C(=O)NC(=S)Nc2ccc(C)cc2)c1 +534808,CCCCOc1cccc(C(=O)NC(=S)Nc2ccc(C)cc2)c1,343.14747,[M+H]+,30.0,test,CCCCOc1cccc(C(=O)NC(=S)Nc2ccc(C)cc2)c1 +534809,CCCCOc1cccc(C(=O)NC(=S)Nc2ccc(C)cc2)c1,343.14747,[M+H]+,20.0,test,CCCCOc1cccc(C(=O)NC(=S)Nc2ccc(C)cc2)c1 +534810,CCc1ccccc1NC(=O)CSCC(=O)Nc1ccc(C)cc1,343.14747,[M+H]+,20.0,test,CCc1ccccc1NC(=O)CSCC(=O)Nc1ccc(C)cc1 +534811,CCc1ccccc1NC(=O)CSCC(=O)Nc1ccc(C)cc1,343.14747,[M+H]+,20.0,test,CCc1ccccc1NC(=O)CSCC(=O)Nc1ccc(C)cc1 +534812,CCc1ccccc1NC(=O)CSCC(=O)Nc1ccc(C)cc1,343.14747,[M+H]+,60.0,test,CCc1ccccc1NC(=O)CSCC(=O)Nc1ccc(C)cc1 +534813,CCc1ccccc1NC(=O)CSCC(=O)Nc1ccc(C)cc1,343.14747,[M+H]+,15.0,test,CCc1ccccc1NC(=O)CSCC(=O)Nc1ccc(C)cc1 +534814,CCc1ccccc1NC(=O)CSCC(=O)Nc1ccc(C)cc1,343.14747,[M+H]+,20.0,test,CCc1ccccc1NC(=O)CSCC(=O)Nc1ccc(C)cc1 +534815,CC(C)c1cccc(C(C)C)c1NC1=NS(=O)(=O)c2ccccc21,343.14747,[M+H]+,20.0,test,CC(C)c1cccc(C(C)C)c1NC1=NS(=O)(=O)c2ccccc21 +534816,CC(C)c1cccc(C(C)C)c1NC1=NS(=O)(=O)c2ccccc21,343.14747,[M+H]+,20.0,test,CC(C)c1cccc(C(C)C)c1NC1=NS(=O)(=O)c2ccccc21 +534817,CC(C)c1cccc(C(C)C)c1NC1=NS(=O)(=O)c2ccccc21,343.14747,[M+H]+,60.0,test,CC(C)c1cccc(C(C)C)c1NC1=NS(=O)(=O)c2ccccc21 +534818,CC(C)c1cccc(C(C)C)c1NC1=NS(=O)(=O)c2ccccc21,343.14747,[M+H]+,30.0,test,CC(C)c1cccc(C(C)C)c1NC1=NS(=O)(=O)c2ccccc21 +534819,CC(C)c1cccc(C(C)C)c1NC1=NS(=O)(=O)c2ccccc21,343.14747,[M+H]+,20.0,test,CC(C)c1cccc(C(C)C)c1NC1=NS(=O)(=O)c2ccccc21 +534820,CC(C)c1cccc(C(C)C)c1NC1=NS(=O)(=O)c2ccccc21,343.14747,[M+H]+,30.0,test,CC(C)c1cccc(C(C)C)c1NC1=NS(=O)(=O)c2ccccc21 +534821,CC(C)c1cccc(C(C)C)c1NC1=NS(=O)(=O)c2ccccc21,343.14747,[M+H]+,60.0,test,CC(C)c1cccc(C(C)C)c1NC1=NS(=O)(=O)c2ccccc21 +534822,CC(C)c1cccc(C(C)C)c1NC1=NS(=O)(=O)c2ccccc21,343.14747,[M+H]+,20.0,test,CC(C)c1cccc(C(C)C)c1NC1=NS(=O)(=O)c2ccccc21 +534823,Cc1cc2ncn(S(=O)(=O)c3c(C)c(C)cc(C)c3C)c2cc1C,343.14747,[M+H]+,20.0,test,Cc1cc2ncn(S(=O)(=O)c3c(C)c(C)cc(C)c3C)c2cc1C +534824,Cc1cc2ncn(S(=O)(=O)c3c(C)c(C)cc(C)c3C)c2cc1C,343.14747,[M+H]+,20.0,test,Cc1cc2ncn(S(=O)(=O)c3c(C)c(C)cc(C)c3C)c2cc1C +534825,Cc1cc2ncn(S(=O)(=O)c3c(C)c(C)cc(C)c3C)c2cc1C,343.14747,[M+H]+,60.0,test,Cc1cc2ncn(S(=O)(=O)c3c(C)c(C)cc(C)c3C)c2cc1C +534826,Cc1cc2ncn(S(=O)(=O)c3c(C)c(C)cc(C)c3C)c2cc1C,343.14747,[M+H]+,30.0,test,Cc1cc2ncn(S(=O)(=O)c3c(C)c(C)cc(C)c3C)c2cc1C +534827,Cc1cc2ncn(S(=O)(=O)c3c(C)c(C)cc(C)c3C)c2cc1C,343.14747,[M+H]+,20.0,test,Cc1cc2ncn(S(=O)(=O)c3c(C)c(C)cc(C)c3C)c2cc1C +534828,Cc1cc2ncn(S(=O)(=O)c3c(C)c(C)cc(C)c3C)c2cc1C,343.14747,[M+H]+,30.0,test,Cc1cc2ncn(S(=O)(=O)c3c(C)c(C)cc(C)c3C)c2cc1C +534829,Cc1cc2ncn(S(=O)(=O)c3c(C)c(C)cc(C)c3C)c2cc1C,343.14747,[M+H]+,60.0,test,Cc1cc2ncn(S(=O)(=O)c3c(C)c(C)cc(C)c3C)c2cc1C +534830,Cc1cc2ncn(S(=O)(=O)c3c(C)c(C)cc(C)c3C)c2cc1C,343.14747,[M+H]+,20.0,test,Cc1cc2ncn(S(=O)(=O)c3c(C)c(C)cc(C)c3C)c2cc1C +534831,CCc1ccc(/C=N/NC(=O)c2ccc(OC3CCCC3)cc2)s1,343.14747,[M+H]+,20.0,test,CCc1ccc(/C=N/NC(=O)c2ccc(OC3CCCC3)cc2)s1 +534832,CCc1ccc(/C=N/NC(=O)c2ccc(OC3CCCC3)cc2)s1,343.14747,[M+H]+,20.0,test,CCc1ccc(/C=N/NC(=O)c2ccc(OC3CCCC3)cc2)s1 +534833,CCc1ccc(/C=N/NC(=O)c2ccc(OC3CCCC3)cc2)s1,343.14747,[M+H]+,60.0,test,CCc1ccc(/C=N/NC(=O)c2ccc(OC3CCCC3)cc2)s1 +534834,CCc1ccc(/C=N/NC(=O)c2ccc(OC3CCCC3)cc2)s1,343.14747,[M+H]+,30.0,test,CCc1ccc(/C=N/NC(=O)c2ccc(OC3CCCC3)cc2)s1 +534835,CCc1ccc(/C=N/NC(=O)c2ccc(OC3CCCC3)cc2)s1,343.14747,[M+H]+,20.0,test,CCc1ccc(/C=N/NC(=O)c2ccc(OC3CCCC3)cc2)s1 +534836,CCc1ccc(/C=N/NC(=O)c2ccc(OC3CCCC3)cc2)s1,343.14747,[M+H]+,60.0,test,CCc1ccc(/C=N/NC(=O)c2ccc(OC3CCCC3)cc2)s1 +534837,CCc1ccc(/C=N/NC(=O)c2ccc(OC3CCCC3)cc2)s1,343.14747,[M+H]+,30.0,test,CCc1ccc(/C=N/NC(=O)c2ccc(OC3CCCC3)cc2)s1 +534838,CCc1ccc(/C=N/NC(=O)c2ccc(OC3CCCC3)cc2)s1,343.14747,[M+H]+,20.0,test,CCc1ccc(/C=N/NC(=O)c2ccc(OC3CCCC3)cc2)s1 +534839,CCC(C)Oc1ccc(OCCSc2nc3ccccc3[nH]2)cc1,343.14747,[M+H]+,20.0,test,CCC(C)Oc1ccc(OCCSc2nc3ccccc3[nH]2)cc1 +534840,CCC(C)Oc1ccc(OCCSc2nc3ccccc3[nH]2)cc1,343.14747,[M+H]+,20.0,test,CCC(C)Oc1ccc(OCCSc2nc3ccccc3[nH]2)cc1 +534841,CCC(C)Oc1ccc(OCCSc2nc3ccccc3[nH]2)cc1,343.14747,[M+H]+,45.0,test,CCC(C)Oc1ccc(OCCSc2nc3ccccc3[nH]2)cc1 +534842,CCC(C)Oc1ccc(OCCSc2nc3ccccc3[nH]2)cc1,343.14747,[M+H]+,60.0,test,CCC(C)Oc1ccc(OCCSc2nc3ccccc3[nH]2)cc1 +534843,CCC(C)Oc1ccc(OCCSc2nc3ccccc3[nH]2)cc1,343.14747,[M+H]+,20.0,test,CCC(C)Oc1ccc(OCCSc2nc3ccccc3[nH]2)cc1 +534844,CCC(C)Oc1ccc(OCCSc2nc3ccccc3[nH]2)cc1,343.14747,[M+H]+,60.0,test,CCC(C)Oc1ccc(OCCSc2nc3ccccc3[nH]2)cc1 +534845,CCC(C)Oc1ccc(OCCSc2nc3ccccc3[nH]2)cc1,343.14747,[M+H]+,45.0,test,CCC(C)Oc1ccc(OCCSc2nc3ccccc3[nH]2)cc1 +534846,CCC(C)Oc1ccc(OCCSc2nc3ccccc3[nH]2)cc1,343.14747,[M+H]+,20.0,test,CCC(C)Oc1ccc(OCCSc2nc3ccccc3[nH]2)cc1 +534847,CCCS(=O)(=O)c1nc2c(cc(NS(=O)(=O)Cc3c(C)ccc(C)c3)cc2)s1,437.06689,[M-H]-,20.0,test,CCCS(=O)(=O)c1nc2ccc(NS(=O)(=O)Cc3cc(C)ccc3C)cc2s1 +534848,CCCS(=O)(=O)c1nc2c(cc(NS(=O)(=O)Cc3c(C)ccc(C)c3)cc2)s1,437.06689,[M-H]-,20.0,test,CCCS(=O)(=O)c1nc2ccc(NS(=O)(=O)Cc3cc(C)ccc3C)cc2s1 +534849,CCCS(=O)(=O)c1nc2c(cc(NS(=O)(=O)Cc3c(C)ccc(C)c3)cc2)s1,437.06689,[M-H]-,60.0,test,CCCS(=O)(=O)c1nc2ccc(NS(=O)(=O)Cc3cc(C)ccc3C)cc2s1 +534850,CCCS(=O)(=O)c1nc2c(cc(NS(=O)(=O)Cc3c(C)ccc(C)c3)cc2)s1,437.06689,[M-H]-,20.0,test,CCCS(=O)(=O)c1nc2ccc(NS(=O)(=O)Cc3cc(C)ccc3C)cc2s1 +534851,CCCS(=O)(=O)c1nc2c(cc(NS(=O)(=O)Cc3c(C)ccc(C)c3)cc2)s1,437.06689,[M-H]-,45.0,test,CCCS(=O)(=O)c1nc2ccc(NS(=O)(=O)Cc3cc(C)ccc3C)cc2s1 +534852,CCCS(=O)(=O)c1nc2c(cc(NS(=O)(=O)Cc3c(C)ccc(C)c3)cc2)s1,437.06689,[M-H]-,60.0,test,CCCS(=O)(=O)c1nc2ccc(NS(=O)(=O)Cc3cc(C)ccc3C)cc2s1 +534853,CCCS(=O)(=O)c1nc2c(cc(NS(=O)(=O)Cc3c(C)ccc(C)c3)cc2)s1,437.06689,[M-H]-,20.0,test,CCCS(=O)(=O)c1nc2ccc(NS(=O)(=O)Cc3cc(C)ccc3C)cc2s1 +534854,CCCS(=O)(=O)c1nc2c(cc(NS(=O)(=O)Cc3c(C)ccc(C)c3)cc2)s1,437.06689,[M-H]-,45.0,test,CCCS(=O)(=O)c1nc2ccc(NS(=O)(=O)Cc3cc(C)ccc3C)cc2s1 +534855,CCCS(=O)(=O)c1nc2ccc(NS(=O)(=O)c3cc(C)c(C)cc3C)cc2s1,437.06689,[M-H]-,20.0,test,CCCS(=O)(=O)c1nc2ccc(NS(=O)(=O)c3cc(C)c(C)cc3C)cc2s1 +534856,CCCS(=O)(=O)c1nc2ccc(NS(=O)(=O)c3cc(C)c(C)cc3C)cc2s1,437.06689,[M-H]-,20.0,test,CCCS(=O)(=O)c1nc2ccc(NS(=O)(=O)c3cc(C)c(C)cc3C)cc2s1 +534857,CCCS(=O)(=O)c1nc2ccc(NS(=O)(=O)c3cc(C)c(C)cc3C)cc2s1,437.06689,[M-H]-,60.0,test,CCCS(=O)(=O)c1nc2ccc(NS(=O)(=O)c3cc(C)c(C)cc3C)cc2s1 +534858,CCCS(=O)(=O)c1nc2ccc(NS(=O)(=O)c3cc(C)c(C)cc3C)cc2s1,437.06689,[M-H]-,20.0,test,CCCS(=O)(=O)c1nc2ccc(NS(=O)(=O)c3cc(C)c(C)cc3C)cc2s1 +534859,CCCS(=O)(=O)c1nc2ccc(NS(=O)(=O)c3cc(C)c(C)cc3C)cc2s1,437.06689,[M-H]-,60.0,test,CCCS(=O)(=O)c1nc2ccc(NS(=O)(=O)c3cc(C)c(C)cc3C)cc2s1 +534860,CCCS(=O)(=O)c1nc2ccc(NS(=O)(=O)c3cc(C)c(C)cc3C)cc2s1,439.08145,[M+H]+,45.0,test,CCCS(=O)(=O)c1nc2ccc(NS(=O)(=O)c3cc(C)c(C)cc3C)cc2s1 +534861,CCCS(=O)(=O)c1nc2ccc(NS(=O)(=O)c3cc(C)c(C)cc3C)cc2s1,439.08145,[M+H]+,45.0,test,CCCS(=O)(=O)c1nc2ccc(NS(=O)(=O)c3cc(C)c(C)cc3C)cc2s1 +534862,CCCS(=O)(=O)c1nc2ccc(NS(=O)(=O)c3cc(C)c(C)cc3C)cc2s1,439.08145,[M+H]+,45.0,test,CCCS(=O)(=O)c1nc2ccc(NS(=O)(=O)c3cc(C)c(C)cc3C)cc2s1 +534863,CCCS(=O)(=O)c1nc2ccc(NS(=O)(=O)c3cc(C)c(C)cc3C)cc2s1,439.08145,[M+H]+,60.0,test,CCCS(=O)(=O)c1nc2ccc(NS(=O)(=O)c3cc(C)c(C)cc3C)cc2s1 +534864,CCCS(=O)(=O)c1nc2ccc(NS(=O)(=O)c3cc(C)c(C)cc3C)cc2s1,439.08145,[M+H]+,20.0,test,CCCS(=O)(=O)c1nc2ccc(NS(=O)(=O)c3cc(C)c(C)cc3C)cc2s1 +534865,CCN(CC)c1ncc2CCN(Cc3ccccc3)c2c1C#N,307.19172,[M+H]+,20.0,test,CCN(CC)c1ncc2c(c1C#N)N(Cc1ccccc1)CC2 +534866,CCN(CC)c1ncc2CCN(Cc3ccccc3)c2c1C#N,307.19172,[M+H]+,20.0,test,CCN(CC)c1ncc2c(c1C#N)N(Cc1ccccc1)CC2 +534867,CCN(CC)c1ncc2CCN(Cc3ccccc3)c2c1C#N,307.19172,[M+H]+,60.0,test,CCN(CC)c1ncc2c(c1C#N)N(Cc1ccccc1)CC2 +534868,CCN(CC)c1ncc2CCN(Cc3ccccc3)c2c1C#N,307.19172,[M+H]+,20.0,test,CCN(CC)c1ncc2c(c1C#N)N(Cc1ccccc1)CC2 +534869,CCN(CC)c1ncc2CCN(Cc3ccccc3)c2c1C#N,307.19172,[M+H]+,45.0,test,CCN(CC)c1ncc2c(c1C#N)N(Cc1ccccc1)CC2 +534870,CCN(CC)c1ncc2CCN(Cc3ccccc3)c2c1C#N,307.19172,[M+H]+,60.0,test,CCN(CC)c1ncc2c(c1C#N)N(Cc1ccccc1)CC2 +534871,CCN(CC)c1ncc2CCN(Cc3ccccc3)c2c1C#N,307.19172,[M+H]+,20.0,test,CCN(CC)c1ncc2c(c1C#N)N(Cc1ccccc1)CC2 +534872,CCCc1cc(NC(C)CC)n2c(nc3ccccc32)c1C#N,305.17717,[M-H]-,20.0,test,CCCc1cc(NC(C)CC)n2c(nc3ccccc32)c1C#N +534873,CCCc1cc(NC(C)CC)n2c(nc3ccccc32)c1C#N,305.17717,[M-H]-,20.0,test,CCCc1cc(NC(C)CC)n2c(nc3ccccc32)c1C#N +534874,CCCc1cc(NC(C)CC)n2c(nc3ccccc32)c1C#N,305.17717,[M-H]-,45.0,test,CCCc1cc(NC(C)CC)n2c(nc3ccccc32)c1C#N +534875,CCCc1cc(NC(C)CC)n2c(nc3ccccc32)c1C#N,305.17717,[M-H]-,60.0,test,CCCc1cc(NC(C)CC)n2c(nc3ccccc32)c1C#N +534876,CCCc1cc(NC(C)CC)n2c(nc3ccccc32)c1C#N,305.17717,[M-H]-,20.0,test,CCCc1cc(NC(C)CC)n2c(nc3ccccc32)c1C#N +534877,CCCc1cc(NC(C)CC)n2c(nc3ccccc32)c1C#N,305.17717,[M-H]-,20.0,test,CCCc1cc(NC(C)CC)n2c(nc3ccccc32)c1C#N +534878,CCCc1cc(NC(C)CC)n2c(nc3ccccc32)c1C#N,305.17717,[M-H]-,60.0,test,CCCc1cc(NC(C)CC)n2c(nc3ccccc32)c1C#N +534879,c1ccc(N2CC3CN(c4cc(C5CC5)ncn4)CC3C2)cc1,307.19172,[M+H]+,20.0,test,c1ccc(N2CC3CN(c4cc(C5CC5)ncn4)CC3C2)cc1 +534880,c1ccc(N2CC3CN(c4cc(C5CC5)ncn4)CC3C2)cc1,307.19172,[M+H]+,20.0,test,c1ccc(N2CC3CN(c4cc(C5CC5)ncn4)CC3C2)cc1 +534881,c1ccc(N2CC3CN(c4cc(C5CC5)ncn4)CC3C2)cc1,307.19172,[M+H]+,45.0,test,c1ccc(N2CC3CN(c4cc(C5CC5)ncn4)CC3C2)cc1 +534882,c1ccc(N2CC3CN(c4cc(C5CC5)ncn4)CC3C2)cc1,307.19172,[M+H]+,60.0,test,c1ccc(N2CC3CN(c4cc(C5CC5)ncn4)CC3C2)cc1 +534883,c1ccc(N2CC3CN(c4cc(C5CC5)ncn4)CC3C2)cc1,307.19172,[M+H]+,20.0,test,c1ccc(N2CC3CN(c4cc(C5CC5)ncn4)CC3C2)cc1 +534884,c1ccc(N2CC3CN(c4cc(C5CC5)ncn4)CC3C2)cc1,307.19172,[M+H]+,20.0,test,c1ccc(N2CC3CN(c4cc(C5CC5)ncn4)CC3C2)cc1 +534885,c1ccc(N2CC3CN(c4cc(C5CC5)ncn4)CC3C2)cc1,307.19172,[M+H]+,60.0,test,c1ccc(N2CC3CN(c4cc(C5CC5)ncn4)CC3C2)cc1 +534886,c1ccc(N2CC3CN(c4cc(C5CC5)ncn4)CC3C2)cc1,307.19172,[M+H]+,45.0,test,c1ccc(N2CC3CN(c4cc(C5CC5)ncn4)CC3C2)cc1 +534887,CCN(CC)c1ncc2c(c1C#N)N(Cc1ccccc1)CC2,307.19172,[M+H]+,20.0,test,CCN(CC)c1ncc2c(c1C#N)N(Cc1ccccc1)CC2 +534888,CCN(CC)c1ncc2c(c1C#N)N(Cc1ccccc1)CC2,307.19172,[M+H]+,20.0,test,CCN(CC)c1ncc2c(c1C#N)N(Cc1ccccc1)CC2 +534889,CCN(CC)c1ncc2c(c1C#N)N(Cc1ccccc1)CC2,307.19172,[M+H]+,45.0,test,CCN(CC)c1ncc2c(c1C#N)N(Cc1ccccc1)CC2 +534890,CCN(CC)c1ncc2c(c1C#N)N(Cc1ccccc1)CC2,307.19172,[M+H]+,60.0,test,CCN(CC)c1ncc2c(c1C#N)N(Cc1ccccc1)CC2 +534891,CCN(CC)c1ncc2c(c1C#N)N(Cc1ccccc1)CC2,307.19172,[M+H]+,20.0,test,CCN(CC)c1ncc2c(c1C#N)N(Cc1ccccc1)CC2 +534892,CCN(CC)c1ncc2c(c1C#N)N(Cc1ccccc1)CC2,307.19172,[M+H]+,20.0,test,CCN(CC)c1ncc2c(c1C#N)N(Cc1ccccc1)CC2 +534893,CCN(CC)c1ncc2c(c1C#N)N(Cc1ccccc1)CC2,307.19172,[M+H]+,60.0,test,CCN(CC)c1ncc2c(c1C#N)N(Cc1ccccc1)CC2 +534894,CCN(CC)c1ncc2c(c1C#N)N(Cc1ccccc1)CC2,307.19172,[M+H]+,45.0,test,CCN(CC)c1ncc2c(c1C#N)N(Cc1ccccc1)CC2 +534895,Cc1cc(NC2CCCC2)n2nc(C)c(-c3ccccc3)c2n1,307.19172,[M+H]+,20.0,test,Cc1cc(NC2CCCC2)n2nc(C)c(-c3ccccc3)c2n1 +534896,Cc1cc(NC2CCCC2)n2nc(C)c(-c3ccccc3)c2n1,307.19172,[M+H]+,20.0,test,Cc1cc(NC2CCCC2)n2nc(C)c(-c3ccccc3)c2n1 +534897,Cc1cc(NC2CCCC2)n2nc(C)c(-c3ccccc3)c2n1,307.19172,[M+H]+,45.0,test,Cc1cc(NC2CCCC2)n2nc(C)c(-c3ccccc3)c2n1 +534898,Cc1cc(NC2CCCC2)n2nc(C)c(-c3ccccc3)c2n1,307.19172,[M+H]+,60.0,test,Cc1cc(NC2CCCC2)n2nc(C)c(-c3ccccc3)c2n1 +534899,Cc1cc(NC2CCCC2)n2nc(C)c(-c3ccccc3)c2n1,307.19172,[M+H]+,20.0,test,Cc1cc(NC2CCCC2)n2nc(C)c(-c3ccccc3)c2n1 +534900,Cc1cc(NC2CCCC2)n2nc(C)c(-c3ccccc3)c2n1,307.19172,[M+H]+,20.0,test,Cc1cc(NC2CCCC2)n2nc(C)c(-c3ccccc3)c2n1 +534901,Cc1cc(NC2CCCC2)n2nc(C)c(-c3ccccc3)c2n1,307.19172,[M+H]+,60.0,test,Cc1cc(NC2CCCC2)n2nc(C)c(-c3ccccc3)c2n1 +534902,Cc1cc(NC2CCCC2)n2nc(C)c(-c3ccccc3)c2n1,307.19172,[M+H]+,45.0,test,Cc1cc(NC2CCCC2)n2nc(C)c(-c3ccccc3)c2n1 +534903,CCCc1cc(NC(C)CC)n2c(nc3ccccc32)c1C#N,307.19172,[M+H]+,20.0,test,CCCc1cc(NC(C)CC)n2c(nc3ccccc32)c1C#N +534904,CCCc1cc(NC(C)CC)n2c(nc3ccccc32)c1C#N,307.19172,[M+H]+,20.0,test,CCCc1cc(NC(C)CC)n2c(nc3ccccc32)c1C#N +534905,CCCc1cc(NC(C)CC)n2c(nc3ccccc32)c1C#N,307.19172,[M+H]+,45.0,test,CCCc1cc(NC(C)CC)n2c(nc3ccccc32)c1C#N +534906,CCCc1cc(NC(C)CC)n2c(nc3ccccc32)c1C#N,307.19172,[M+H]+,60.0,test,CCCc1cc(NC(C)CC)n2c(nc3ccccc32)c1C#N +534907,CCCc1cc(NC(C)CC)n2c(nc3ccccc32)c1C#N,307.19172,[M+H]+,20.0,test,CCCc1cc(NC(C)CC)n2c(nc3ccccc32)c1C#N +534908,CCCc1cc(NC(C)CC)n2c(nc3ccccc32)c1C#N,307.19172,[M+H]+,45.0,test,CCCc1cc(NC(C)CC)n2c(nc3ccccc32)c1C#N +534909,CCCc1cc(NC(C)CC)n2c(nc3ccccc32)c1C#N,307.19172,[M+H]+,60.0,test,CCCc1cc(NC(C)CC)n2c(nc3ccccc32)c1C#N +534910,CCCc1cc(NC(C)CC)n2c(nc3ccccc32)c1C#N,307.19172,[M+H]+,20.0,test,CCCc1cc(NC(C)CC)n2c(nc3ccccc32)c1C#N +534911,Cn1c(N2CCC(Cc3ccccc3)CC2)nc2cccnc21,307.19172,[M+H]+,20.0,test,Cn1c(N2CCC(Cc3ccccc3)CC2)nc2cccnc21 +534912,Cn1c(N2CCC(Cc3ccccc3)CC2)nc2cccnc21,307.19172,[M+H]+,20.0,test,Cn1c(N2CCC(Cc3ccccc3)CC2)nc2cccnc21 +534913,Cn1c(N2CCC(Cc3ccccc3)CC2)nc2cccnc21,307.19172,[M+H]+,60.0,test,Cn1c(N2CCC(Cc3ccccc3)CC2)nc2cccnc21 +534914,Cn1c(N2CCC(Cc3ccccc3)CC2)nc2cccnc21,307.19172,[M+H]+,20.0,test,Cn1c(N2CCC(Cc3ccccc3)CC2)nc2cccnc21 +534915,Cn1c(N2CCC(Cc3ccccc3)CC2)nc2cccnc21,307.19172,[M+H]+,60.0,test,Cn1c(N2CCC(Cc3ccccc3)CC2)nc2cccnc21 +534916,Cn1c(N2CCC(Cc3ccccc3)CC2)nc2cccnc21,307.19172,[M+H]+,20.0,test,Cn1c(N2CCC(Cc3ccccc3)CC2)nc2cccnc21 +534917,c1ccc(CCN2CCN(c3ncnc(-n4ccnc4)c3)CC2)cc1,335.19787,[M+H]+,20.0,test,c1ccc(CCN2CCN(c3cc(-n4ccnc4)ncn3)CC2)cc1 +534918,c1ccc(CCN2CCN(c3ncnc(-n4ccnc4)c3)CC2)cc1,335.19787,[M+H]+,20.0,test,c1ccc(CCN2CCN(c3cc(-n4ccnc4)ncn3)CC2)cc1 +534919,c1ccc(CCN2CCN(c3ncnc(-n4ccnc4)c3)CC2)cc1,335.19787,[M+H]+,60.0,test,c1ccc(CCN2CCN(c3cc(-n4ccnc4)ncn3)CC2)cc1 +534920,c1ccc(CCN2CCN(c3ncnc(-n4ccnc4)c3)CC2)cc1,335.19787,[M+H]+,20.0,test,c1ccc(CCN2CCN(c3cc(-n4ccnc4)ncn3)CC2)cc1 +534921,c1ccc(CCN2CCN(c3ncnc(-n4ccnc4)c3)CC2)cc1,335.19787,[M+H]+,45.0,test,c1ccc(CCN2CCN(c3cc(-n4ccnc4)ncn3)CC2)cc1 +534922,c1ccc(CCN2CCN(c3ncnc(-n4ccnc4)c3)CC2)cc1,335.19787,[M+H]+,60.0,test,c1ccc(CCN2CCN(c3cc(-n4ccnc4)ncn3)CC2)cc1 +534923,c1ccc(CCN2CCN(c3ncnc(-n4ccnc4)c3)CC2)cc1,335.19787,[M+H]+,20.0,test,c1ccc(CCN2CCN(c3cc(-n4ccnc4)ncn3)CC2)cc1 +534924,c1ccc(CCN2CCN(c3ncnc(-n4ccnc4)c3)CC2)cc1,335.19787,[M+H]+,45.0,test,c1ccc(CCN2CCN(c3cc(-n4ccnc4)ncn3)CC2)cc1 +534925,Cc1nc(CN2CCC(c3nc(-c4ccccc4)n[nH]3)CC2)ncc1,335.19787,[M+H]+,20.0,test,Cc1ccnc(CN2CCC(c3nc(-c4ccccc4)n[nH]3)CC2)n1 +534926,Cc1nc(CN2CCC(c3nc(-c4ccccc4)n[nH]3)CC2)ncc1,335.19787,[M+H]+,20.0,test,Cc1ccnc(CN2CCC(c3nc(-c4ccccc4)n[nH]3)CC2)n1 +534927,Cc1nc(CN2CCC(c3nc(-c4ccccc4)n[nH]3)CC2)ncc1,335.19787,[M+H]+,60.0,test,Cc1ccnc(CN2CCC(c3nc(-c4ccccc4)n[nH]3)CC2)n1 +534928,Cc1nc(CN2CCC(c3nc(-c4ccccc4)n[nH]3)CC2)ncc1,335.19787,[M+H]+,20.0,test,Cc1ccnc(CN2CCC(c3nc(-c4ccccc4)n[nH]3)CC2)n1 +534929,Cc1nc(CN2CCC(c3nc(-c4ccccc4)n[nH]3)CC2)ncc1,335.19787,[M+H]+,45.0,test,Cc1ccnc(CN2CCC(c3nc(-c4ccccc4)n[nH]3)CC2)n1 +534930,Cc1nc(CN2CCC(c3nc(-c4ccccc4)n[nH]3)CC2)ncc1,335.19787,[M+H]+,60.0,test,Cc1ccnc(CN2CCC(c3nc(-c4ccccc4)n[nH]3)CC2)n1 +534931,Cc1nc(CN2CCC(c3nc(-c4ccccc4)n[nH]3)CC2)ncc1,335.19787,[M+H]+,20.0,test,Cc1ccnc(CN2CCC(c3nc(-c4ccccc4)n[nH]3)CC2)n1 +534932,Cc1nc(CN2CCC(c3nc(-c4ccccc4)n[nH]3)CC2)ncc1,335.19787,[M+H]+,45.0,test,Cc1ccnc(CN2CCC(c3nc(-c4ccccc4)n[nH]3)CC2)n1 +534933,c1ccc(N2CCN(c3c4c(nc5ncnn35)CCCC4)CC2)cc1,335.19787,[M+H]+,20.0,test,c1ccc(N2CCN(c3c4c(nc5ncnn35)CCCC4)CC2)cc1 +534934,c1ccc(N2CCN(c3c4c(nc5ncnn35)CCCC4)CC2)cc1,335.19787,[M+H]+,20.0,test,c1ccc(N2CCN(c3c4c(nc5ncnn35)CCCC4)CC2)cc1 +534935,c1ccc(N2CCN(c3c4c(nc5ncnn35)CCCC4)CC2)cc1,335.19787,[M+H]+,60.0,test,c1ccc(N2CCN(c3c4c(nc5ncnn35)CCCC4)CC2)cc1 +534936,c1ccc(N2CCN(c3c4c(nc5ncnn35)CCCC4)CC2)cc1,335.19787,[M+H]+,20.0,test,c1ccc(N2CCN(c3c4c(nc5ncnn35)CCCC4)CC2)cc1 +534937,c1ccc(N2CCN(c3c4c(nc5ncnn35)CCCC4)CC2)cc1,335.19787,[M+H]+,60.0,test,c1ccc(N2CCN(c3c4c(nc5ncnn35)CCCC4)CC2)cc1 +534938,c1ccc(N2CCN(c3c4c(nc5ncnn35)CCCC4)CC2)cc1,335.19787,[M+H]+,20.0,test,c1ccc(N2CCN(c3c4c(nc5ncnn35)CCCC4)CC2)cc1 +534939,Cc1ccc(C)c(N2CCN(c3cc(-n4ccnc4)ncn3)CC2)c1,335.19787,[M+H]+,20.0,test,Cc1ccc(C)c(N2CCN(c3cc(-n4ccnc4)ncn3)CC2)c1 +534940,Cc1ccc(C)c(N2CCN(c3cc(-n4ccnc4)ncn3)CC2)c1,335.19787,[M+H]+,20.0,test,Cc1ccc(C)c(N2CCN(c3cc(-n4ccnc4)ncn3)CC2)c1 +534941,Cc1ccc(C)c(N2CCN(c3cc(-n4ccnc4)ncn3)CC2)c1,335.19787,[M+H]+,60.0,test,Cc1ccc(C)c(N2CCN(c3cc(-n4ccnc4)ncn3)CC2)c1 +534942,Cc1ccc(C)c(N2CCN(c3cc(-n4ccnc4)ncn3)CC2)c1,335.19787,[M+H]+,20.0,test,Cc1ccc(C)c(N2CCN(c3cc(-n4ccnc4)ncn3)CC2)c1 +534943,Cc1ccc(C)c(N2CCN(c3cc(-n4ccnc4)ncn3)CC2)c1,335.19787,[M+H]+,60.0,test,Cc1ccc(C)c(N2CCN(c3cc(-n4ccnc4)ncn3)CC2)c1 +534944,Cc1ccc(C)c(N2CCN(c3cc(-n4ccnc4)ncn3)CC2)c1,335.19787,[M+H]+,20.0,test,Cc1ccc(C)c(N2CCN(c3cc(-n4ccnc4)ncn3)CC2)c1 +534945,CN(C)c1nc2c(cc(NC(=O)c3cc(N4CCOCC4)cnc3)cc2)[nH]1,365.17315,[M-H]-,20.0,test,CN(C)c1nc2ccc(NC(=O)c3cncc(N4CCOCC4)c3)cc2[nH]1 +534946,CN(C)c1nc2c(cc(NC(=O)c3cc(N4CCOCC4)cnc3)cc2)[nH]1,365.17315,[M-H]-,20.0,test,CN(C)c1nc2ccc(NC(=O)c3cncc(N4CCOCC4)c3)cc2[nH]1 +534947,CN(C)c1nc2c(cc(NC(=O)c3cc(N4CCOCC4)cnc3)cc2)[nH]1,365.17315,[M-H]-,60.0,test,CN(C)c1nc2ccc(NC(=O)c3cncc(N4CCOCC4)c3)cc2[nH]1 +534948,CN(C)c1nc2c(cc(NC(=O)c3cc(N4CCOCC4)cnc3)cc2)[nH]1,365.17315,[M-H]-,20.0,test,CN(C)c1nc2ccc(NC(=O)c3cncc(N4CCOCC4)c3)cc2[nH]1 +534949,CN(C)c1nc2c(cc(NC(=O)c3cc(N4CCOCC4)cnc3)cc2)[nH]1,365.17315,[M-H]-,60.0,test,CN(C)c1nc2ccc(NC(=O)c3cncc(N4CCOCC4)c3)cc2[nH]1 +534950,Cn1ncnc1C(=O)N[C@@H]1CC(Cn2ccnc2-c2ccccc2)C[C@H]1O,365.17315,[M-H]-,20.0,test,Cn1ncnc1C(=O)N[C@@H]1CC(Cn2ccnc2-c2ccccc2)C[C@H]1O +534951,Cn1ncnc1C(=O)N[C@@H]1CC(Cn2ccnc2-c2ccccc2)C[C@H]1O,365.17315,[M-H]-,60.0,test,Cn1ncnc1C(=O)N[C@@H]1CC(Cn2ccnc2-c2ccccc2)C[C@H]1O +534952,Cn1ncnc1C(=O)N[C@@H]1CC(Cn2ccnc2-c2ccccc2)C[C@H]1O,365.17315,[M-H]-,20.0,test,Cn1ncnc1C(=O)N[C@@H]1CC(Cn2ccnc2-c2ccccc2)C[C@H]1O +534953,Cn1ncnc1C(=O)N[C@@H]1CC(Cn2ccnc2-c2ccccc2)C[C@H]1O,365.17315,[M-H]-,20.0,test,Cn1ncnc1C(=O)N[C@@H]1CC(Cn2ccnc2-c2ccccc2)C[C@H]1O +534954,Cc1c(C)oc(-c2cc(NC(=O)c3cn(C4CCNCC4)nn3)ccc2)n1,367.1877,[M+H]+,20.0,test,Cc1nc(-c2cccc(NC(=O)c3cn(C4CCNCC4)nn3)c2)oc1C +534955,Cc1c(C)oc(-c2cc(NC(=O)c3cn(C4CCNCC4)nn3)ccc2)n1,367.1877,[M+H]+,20.0,test,Cc1nc(-c2cccc(NC(=O)c3cn(C4CCNCC4)nn3)c2)oc1C +534956,Cc1c(C)oc(-c2cc(NC(=O)c3cn(C4CCNCC4)nn3)ccc2)n1,367.1877,[M+H]+,60.0,test,Cc1nc(-c2cccc(NC(=O)c3cn(C4CCNCC4)nn3)c2)oc1C +534957,Cc1c(C)oc(-c2cc(NC(=O)c3cn(C4CCNCC4)nn3)ccc2)n1,367.1877,[M+H]+,30.0,test,Cc1nc(-c2cccc(NC(=O)c3cn(C4CCNCC4)nn3)c2)oc1C +534958,Cc1c(C)oc(-c2cc(NC(=O)c3cn(C4CCNCC4)nn3)ccc2)n1,367.1877,[M+H]+,20.0,test,Cc1nc(-c2cccc(NC(=O)c3cn(C4CCNCC4)nn3)c2)oc1C +534959,C[C@H]1Cc2c([C@@H](C)O1)n(C)nc2C(=O)NCc1cccnc1-n1ccnc1,367.1877,[M+H]+,20.0,test,C[C@H]1Cc2c(C(=O)NCc3cccnc3-n3ccnc3)nn(C)c2[C@@H](C)O1 +534960,C[C@H]1Cc2c([C@@H](C)O1)n(C)nc2C(=O)NCc1cccnc1-n1ccnc1,367.1877,[M+H]+,20.0,test,C[C@H]1Cc2c(C(=O)NCc3cccnc3-n3ccnc3)nn(C)c2[C@@H](C)O1 +534961,C[C@H]1Cc2c([C@@H](C)O1)n(C)nc2C(=O)NCc1cccnc1-n1ccnc1,367.1877,[M+H]+,60.0,test,C[C@H]1Cc2c(C(=O)NCc3cccnc3-n3ccnc3)nn(C)c2[C@@H](C)O1 +534962,C[C@H]1Cc2c([C@@H](C)O1)n(C)nc2C(=O)NCc1cccnc1-n1ccnc1,367.1877,[M+H]+,20.0,test,C[C@H]1Cc2c(C(=O)NCc3cccnc3-n3ccnc3)nn(C)c2[C@@H](C)O1 +534963,C[C@H]1Cc2c([C@@H](C)O1)n(C)nc2C(=O)NCc1cccnc1-n1ccnc1,367.1877,[M+H]+,45.0,test,C[C@H]1Cc2c(C(=O)NCc3cccnc3-n3ccnc3)nn(C)c2[C@@H](C)O1 +534964,C[C@H]1Cc2c([C@@H](C)O1)n(C)nc2C(=O)NCc1cccnc1-n1ccnc1,367.1877,[M+H]+,60.0,test,C[C@H]1Cc2c(C(=O)NCc3cccnc3-n3ccnc3)nn(C)c2[C@@H](C)O1 +534965,C[C@H]1Cc2c([C@@H](C)O1)n(C)nc2C(=O)NCc1cccnc1-n1ccnc1,367.1877,[M+H]+,20.0,test,C[C@H]1Cc2c(C(=O)NCc3cccnc3-n3ccnc3)nn(C)c2[C@@H](C)O1 +534966,C[C@H]1Cc2c([C@@H](C)O1)n(C)nc2C(=O)NCc1cccnc1-n1ccnc1,367.1877,[M+H]+,45.0,test,C[C@H]1Cc2c(C(=O)NCc3cccnc3-n3ccnc3)nn(C)c2[C@@H](C)O1 +534967,CN(C)c1nc2c(cc(NC(=O)c3cc(N4CCOCC4)cnc3)cc2)[nH]1,367.1877,[M+H]+,60.0,test,CN(C)c1nc2ccc(NC(=O)c3cncc(N4CCOCC4)c3)cc2[nH]1 +534968,CN(C)c1nc2c(cc(NC(=O)c3cc(N4CCOCC4)cnc3)cc2)[nH]1,367.1877,[M+H]+,60.0,test,CN(C)c1nc2ccc(NC(=O)c3cncc(N4CCOCC4)c3)cc2[nH]1 +534969,CN(C)c1nc2c(cc(NC(=O)c3cc(N4CCOCC4)cnc3)cc2)[nH]1,367.1877,[M+H]+,20.0,test,CN(C)c1nc2ccc(NC(=O)c3cncc(N4CCOCC4)c3)cc2[nH]1 +534970,CN(C)c1nc2c(cc(NC(=O)c3cc(N4CCOCC4)cnc3)cc2)[nH]1,367.1877,[M+H]+,60.0,test,CN(C)c1nc2ccc(NC(=O)c3cncc(N4CCOCC4)c3)cc2[nH]1 +534971,CN(C)c1nc2c(cc(NC(=O)c3cc(N4CCOCC4)cnc3)cc2)[nH]1,367.1877,[M+H]+,20.0,test,CN(C)c1nc2ccc(NC(=O)c3cncc(N4CCOCC4)c3)cc2[nH]1 +534972,CN(C)c1nc2c(cc(NC(=O)c3cc(N4CCOCC4)cnc3)cc2)[nH]1,367.1877,[M+H]+,60.0,test,CN(C)c1nc2ccc(NC(=O)c3cncc(N4CCOCC4)c3)cc2[nH]1 +534973,Cn1ncnc1C(=O)N[C@@H]1CC(Cn2ccnc2-c2ccccc2)C[C@H]1O,367.1877,[M+H]+,20.0,test,Cn1ncnc1C(=O)N[C@@H]1CC(Cn2ccnc2-c2ccccc2)C[C@H]1O +534974,Cn1ncnc1C(=O)N[C@@H]1CC(Cn2ccnc2-c2ccccc2)C[C@H]1O,367.1877,[M+H]+,20.0,test,Cn1ncnc1C(=O)N[C@@H]1CC(Cn2ccnc2-c2ccccc2)C[C@H]1O +534975,Cn1ncnc1C(=O)N[C@@H]1CC(Cn2ccnc2-c2ccccc2)C[C@H]1O,367.1877,[M+H]+,60.0,test,Cn1ncnc1C(=O)N[C@@H]1CC(Cn2ccnc2-c2ccccc2)C[C@H]1O +534976,Cn1ncnc1C(=O)N[C@@H]1CC(Cn2ccnc2-c2ccccc2)C[C@H]1O,367.1877,[M+H]+,20.0,test,Cn1ncnc1C(=O)N[C@@H]1CC(Cn2ccnc2-c2ccccc2)C[C@H]1O +534977,Cn1ncnc1C(=O)N[C@@H]1CC(Cn2ccnc2-c2ccccc2)C[C@H]1O,367.1877,[M+H]+,45.0,test,Cn1ncnc1C(=O)N[C@@H]1CC(Cn2ccnc2-c2ccccc2)C[C@H]1O +534978,Cn1ncnc1C(=O)N[C@@H]1CC(Cn2ccnc2-c2ccccc2)C[C@H]1O,367.1877,[M+H]+,60.0,test,Cn1ncnc1C(=O)N[C@@H]1CC(Cn2ccnc2-c2ccccc2)C[C@H]1O +534979,Cn1ncnc1C(=O)N[C@@H]1CC(Cn2ccnc2-c2ccccc2)C[C@H]1O,367.1877,[M+H]+,20.0,test,Cn1ncnc1C(=O)N[C@@H]1CC(Cn2ccnc2-c2ccccc2)C[C@H]1O +534980,Cn1ncnc1C(=O)N[C@@H]1CC(Cn2ccnc2-c2ccccc2)C[C@H]1O,367.1877,[M+H]+,45.0,test,Cn1ncnc1C(=O)N[C@@H]1CC(Cn2ccnc2-c2ccccc2)C[C@H]1O +534981,CC(C)c1noc(CCCN2CC(=O)C(c3nc4ccccc4[nH]3)=C2N)n1,365.17315,[M-H]-,20.0,test,CC(C)c1noc(CCCN2CC(=O)C(c3nc4ccccc4[nH]3)=C2N)n1 +534982,CC(C)c1noc(CCCN2CC(=O)C(c3nc4ccccc4[nH]3)=C2N)n1,365.17315,[M-H]-,20.0,test,CC(C)c1noc(CCCN2CC(=O)C(c3nc4ccccc4[nH]3)=C2N)n1 +534983,CC(C)c1noc(CCCN2CC(=O)C(c3nc4ccccc4[nH]3)=C2N)n1,365.17315,[M-H]-,60.0,test,CC(C)c1noc(CCCN2CC(=O)C(c3nc4ccccc4[nH]3)=C2N)n1 +534984,CC(C)c1noc(CCCN2CC(=O)C(c3nc4ccccc4[nH]3)=C2N)n1,365.17315,[M-H]-,30.0,test,CC(C)c1noc(CCCN2CC(=O)C(c3nc4ccccc4[nH]3)=C2N)n1 +534985,CC(C)c1noc(CCCN2CC(=O)C(c3nc4ccccc4[nH]3)=C2N)n1,365.17315,[M-H]-,20.0,test,CC(C)c1noc(CCCN2CC(=O)C(c3nc4ccccc4[nH]3)=C2N)n1 +534986,CC(C)c1noc(CCCN2CC(=O)C(c3nc4ccccc4[nH]3)=C2N)n1,365.17315,[M-H]-,60.0,test,CC(C)c1noc(CCCN2CC(=O)C(c3nc4ccccc4[nH]3)=C2N)n1 +534987,CC(C)c1noc(CCCN2CC(=O)C(c3nc4ccccc4[nH]3)=C2N)n1,365.17315,[M-H]-,30.0,test,CC(C)c1noc(CCCN2CC(=O)C(c3nc4ccccc4[nH]3)=C2N)n1 +534988,CC(C)c1noc(CCCN2CC(=O)C(c3nc4ccccc4[nH]3)=C2N)n1,365.17315,[M-H]-,20.0,test,CC(C)c1noc(CCCN2CC(=O)C(c3nc4ccccc4[nH]3)=C2N)n1 +534989,C/C(=N\NC(=O)CCCC(=O)N/N=C(\C)c1cnccc1)c1cnccc1,365.17315,[M-H]-,20.0,test,C/C(=N\NC(=O)CCCC(=O)N/N=C(\C)c1cccnc1)c1cccnc1 +534990,C/C(=N\NC(=O)CCCC(=O)N/N=C(\C)c1cnccc1)c1cnccc1,365.17315,[M-H]-,20.0,test,C/C(=N\NC(=O)CCCC(=O)N/N=C(\C)c1cccnc1)c1cccnc1 +534991,C/C(=N\NC(=O)CCCC(=O)N/N=C(\C)c1cnccc1)c1cnccc1,365.17315,[M-H]-,60.0,test,C/C(=N\NC(=O)CCCC(=O)N/N=C(\C)c1cccnc1)c1cccnc1 +534992,C/C(=N\NC(=O)CCCC(=O)N/N=C(\C)c1cnccc1)c1cnccc1,365.17315,[M-H]-,30.0,test,C/C(=N\NC(=O)CCCC(=O)N/N=C(\C)c1cccnc1)c1cccnc1 +534993,C/C(=N\NC(=O)CCCC(=O)N/N=C(\C)c1cnccc1)c1cnccc1,365.17315,[M-H]-,20.0,test,C/C(=N\NC(=O)CCCC(=O)N/N=C(\C)c1cccnc1)c1cccnc1 +534994,C/C(=N\NC(=O)CCCC(=O)N/N=C(\C)c1cnccc1)c1cnccc1,367.1877,[M+H]+,30.0,test,C/C(=N\NC(=O)CCCC(=O)N/N=C(\C)c1cccnc1)c1cccnc1 +534995,C/C(=N\NC(=O)CCCC(=O)N/N=C(\C)c1cnccc1)c1cnccc1,367.1877,[M+H]+,30.0,test,C/C(=N\NC(=O)CCCC(=O)N/N=C(\C)c1cccnc1)c1cccnc1 +534996,C/C(=N\NC(=O)CCCC(=O)N/N=C(\C)c1cnccc1)c1cnccc1,367.1877,[M+H]+,20.0,test,C/C(=N\NC(=O)CCCC(=O)N/N=C(\C)c1cccnc1)c1cccnc1 +534997,C/C(=N\NC(=O)CCCC(=O)N/N=C(\C)c1cnccc1)c1cnccc1,367.1877,[M+H]+,60.0,test,C/C(=N\NC(=O)CCCC(=O)N/N=C(\C)c1cccnc1)c1cccnc1 +534998,C/C(=N\NC(=O)CCCC(=O)N/N=C(\C)c1cnccc1)c1cnccc1,367.1877,[M+H]+,30.0,test,C/C(=N\NC(=O)CCCC(=O)N/N=C(\C)c1cccnc1)c1cccnc1 +534999,CC(C)c1noc(CCCN2CC(=O)C(c3nc4ccccc4[nH]3)=C2N)n1,367.1877,[M+H]+,20.0,test,CC(C)c1noc(CCCN2CC(=O)C(c3nc4ccccc4[nH]3)=C2N)n1 +535000,CC(C)c1noc(CCCN2CC(=O)C(c3nc4ccccc4[nH]3)=C2N)n1,367.1877,[M+H]+,20.0,test,CC(C)c1noc(CCCN2CC(=O)C(c3nc4ccccc4[nH]3)=C2N)n1 +535001,CC(C)c1noc(CCCN2CC(=O)C(c3nc4ccccc4[nH]3)=C2N)n1,367.1877,[M+H]+,60.0,test,CC(C)c1noc(CCCN2CC(=O)C(c3nc4ccccc4[nH]3)=C2N)n1 +535002,CC(C)c1noc(CCCN2CC(=O)C(c3nc4ccccc4[nH]3)=C2N)n1,367.1877,[M+H]+,20.0,test,CC(C)c1noc(CCCN2CC(=O)C(c3nc4ccccc4[nH]3)=C2N)n1 +535003,CC(C)c1noc(CCCN2CC(=O)C(c3nc4ccccc4[nH]3)=C2N)n1,367.1877,[M+H]+,45.0,test,CC(C)c1noc(CCCN2CC(=O)C(c3nc4ccccc4[nH]3)=C2N)n1 +535004,CC(C)c1noc(CCCN2CC(=O)C(c3nc4ccccc4[nH]3)=C2N)n1,367.1877,[M+H]+,60.0,test,CC(C)c1noc(CCCN2CC(=O)C(c3nc4ccccc4[nH]3)=C2N)n1 +535005,CC(C)c1noc(CCCN2CC(=O)C(c3nc4ccccc4[nH]3)=C2N)n1,367.1877,[M+H]+,20.0,test,CC(C)c1noc(CCCN2CC(=O)C(c3nc4ccccc4[nH]3)=C2N)n1 +535006,CC(C)c1noc(CCCN2CC(=O)C(c3nc4ccccc4[nH]3)=C2N)n1,367.1877,[M+H]+,45.0,test,CC(C)c1noc(CCCN2CC(=O)C(c3nc4ccccc4[nH]3)=C2N)n1 +535007,Cc1nc(N2CCC(N3CC(=O)N(C4CC4)C3=O)CC2)c2ccncc2n1,367.1877,[M+H]+,20.0,test,Cc1nc(N2CCC(N3CC(=O)N(C4CC4)C3=O)CC2)c2ccncc2n1 +535008,Cc1nc(N2CCC(N3CC(=O)N(C4CC4)C3=O)CC2)c2ccncc2n1,367.1877,[M+H]+,20.0,test,Cc1nc(N2CCC(N3CC(=O)N(C4CC4)C3=O)CC2)c2ccncc2n1 +535009,Cc1nc(N2CCC(N3CC(=O)N(C4CC4)C3=O)CC2)c2ccncc2n1,367.1877,[M+H]+,60.0,test,Cc1nc(N2CCC(N3CC(=O)N(C4CC4)C3=O)CC2)c2ccncc2n1 +535010,Cc1nc(N2CCC(N3CC(=O)N(C4CC4)C3=O)CC2)c2ccncc2n1,367.1877,[M+H]+,20.0,test,Cc1nc(N2CCC(N3CC(=O)N(C4CC4)C3=O)CC2)c2ccncc2n1 +535011,Cc1nc(N2CCC(N3CC(=O)N(C4CC4)C3=O)CC2)c2ccncc2n1,367.1877,[M+H]+,60.0,test,Cc1nc(N2CCC(N3CC(=O)N(C4CC4)C3=O)CC2)c2ccncc2n1 +535012,Cc1nc(N2CCC(N3CC(=O)N(C4CC4)C3=O)CC2)c2ccncc2n1,367.1877,[M+H]+,20.0,test,Cc1nc(N2CCC(N3CC(=O)N(C4CC4)C3=O)CC2)c2ccncc2n1 +535013,Cc1c(CCCNC(=O)CCNC(=O)c2cc3c([nH]2)c([N+](=O)[O-])ccc3)cn[nH]1,397.16298,[M-H]-,20.0,test,Cc1[nH]ncc1CCCNC(=O)CCNC(=O)c1cc2cccc([N+](=O)[O-])c2[nH]1 +535014,Cc1c(CCCNC(=O)CCNC(=O)c2cc3c([nH]2)c([N+](=O)[O-])ccc3)cn[nH]1,397.16298,[M-H]-,20.0,test,Cc1[nH]ncc1CCCNC(=O)CCNC(=O)c1cc2cccc([N+](=O)[O-])c2[nH]1 +535015,Cc1c(CCCNC(=O)CCNC(=O)c2cc3c([nH]2)c([N+](=O)[O-])ccc3)cn[nH]1,397.16298,[M-H]-,30.0,test,Cc1[nH]ncc1CCCNC(=O)CCNC(=O)c1cc2cccc([N+](=O)[O-])c2[nH]1 +535016,Cc1c(CCCNC(=O)CCNC(=O)c2cc3c([nH]2)c([N+](=O)[O-])ccc3)cn[nH]1,397.16298,[M-H]-,60.0,test,Cc1[nH]ncc1CCCNC(=O)CCNC(=O)c1cc2cccc([N+](=O)[O-])c2[nH]1 +535017,Cc1c(CCCNC(=O)CCNC(=O)c2cc3c([nH]2)c([N+](=O)[O-])ccc3)cn[nH]1,397.16298,[M-H]-,20.0,test,Cc1[nH]ncc1CCCNC(=O)CCNC(=O)c1cc2cccc([N+](=O)[O-])c2[nH]1 +535018,Cc1c(CCCNC(=O)CCNC(=O)c2cc3c([nH]2)c([N+](=O)[O-])ccc3)cn[nH]1,397.16298,[M-H]-,45.0,test,Cc1[nH]ncc1CCCNC(=O)CCNC(=O)c1cc2cccc([N+](=O)[O-])c2[nH]1 +535019,Cc1c(CCCNC(=O)CCNC(=O)c2cc3c([nH]2)c([N+](=O)[O-])ccc3)cn[nH]1,397.16298,[M-H]-,60.0,test,Cc1[nH]ncc1CCCNC(=O)CCNC(=O)c1cc2cccc([N+](=O)[O-])c2[nH]1 +535020,Cc1c(CCCNC(=O)CCNC(=O)c2cc3c([nH]2)c([N+](=O)[O-])ccc3)cn[nH]1,397.16298,[M-H]-,20.0,test,Cc1[nH]ncc1CCCNC(=O)CCNC(=O)c1cc2cccc([N+](=O)[O-])c2[nH]1 +535021,Cc1c(CCCNC(=O)CCNC(=O)c2cc3c([nH]2)c([N+](=O)[O-])ccc3)cn[nH]1,433.13965,[M+Cl]-,15.0,test,Cc1[nH]ncc1CCCNC(=O)CCNC(=O)c1cc2cccc([N+](=O)[O-])c2[nH]1 +535022,Cc1c(CCCNC(=O)CCNC(=O)c2cc3c([nH]2)c([N+](=O)[O-])ccc3)cn[nH]1,433.13965,[M+Cl]-,15.0,test,Cc1[nH]ncc1CCCNC(=O)CCNC(=O)c1cc2cccc([N+](=O)[O-])c2[nH]1 +535023,Cc1c(CCCNC(=O)CCNC(=O)c2cc3c([nH]2)c([N+](=O)[O-])ccc3)cn[nH]1,433.13965,[M+Cl]-,20.0,test,Cc1[nH]ncc1CCCNC(=O)CCNC(=O)c1cc2cccc([N+](=O)[O-])c2[nH]1 +535024,Cc1c(CCCNC(=O)CCNC(=O)c2cc3c([nH]2)c([N+](=O)[O-])ccc3)cn[nH]1,433.13965,[M+Cl]-,60.0,test,Cc1[nH]ncc1CCCNC(=O)CCNC(=O)c1cc2cccc([N+](=O)[O-])c2[nH]1 +535025,Cc1c(CCCNC(=O)CCNC(=O)c2cc3c([nH]2)c([N+](=O)[O-])ccc3)cn[nH]1,433.13965,[M+Cl]-,15.0,test,Cc1[nH]ncc1CCCNC(=O)CCNC(=O)c1cc2cccc([N+](=O)[O-])c2[nH]1 +535026,Cc1c(CCCNC(=O)CCNC(=O)c2cc3c([nH]2)c([N+](=O)[O-])ccc3)cn[nH]1,399.17753,[M+H]+,20.0,test,Cc1[nH]ncc1CCCNC(=O)CCNC(=O)c1cc2cccc([N+](=O)[O-])c2[nH]1 +535027,Cc1c(CCCNC(=O)CCNC(=O)c2cc3c([nH]2)c([N+](=O)[O-])ccc3)cn[nH]1,399.17753,[M+H]+,20.0,test,Cc1[nH]ncc1CCCNC(=O)CCNC(=O)c1cc2cccc([N+](=O)[O-])c2[nH]1 +535028,Cc1c(CCCNC(=O)CCNC(=O)c2cc3c([nH]2)c([N+](=O)[O-])ccc3)cn[nH]1,399.17753,[M+H]+,60.0,test,Cc1[nH]ncc1CCCNC(=O)CCNC(=O)c1cc2cccc([N+](=O)[O-])c2[nH]1 +535029,Cc1c(CCCNC(=O)CCNC(=O)c2cc3c([nH]2)c([N+](=O)[O-])ccc3)cn[nH]1,399.17753,[M+H]+,30.0,test,Cc1[nH]ncc1CCCNC(=O)CCNC(=O)c1cc2cccc([N+](=O)[O-])c2[nH]1 +535030,Cc1c(CCCNC(=O)CCNC(=O)c2cc3c([nH]2)c([N+](=O)[O-])ccc3)cn[nH]1,399.17753,[M+H]+,20.0,test,Cc1[nH]ncc1CCCNC(=O)CCNC(=O)c1cc2cccc([N+](=O)[O-])c2[nH]1 +535031,Cc1c(CCCNC(=O)CCNC(=O)c2cc3c([nH]2)c([N+](=O)[O-])ccc3)cn[nH]1,399.17753,[M+H]+,60.0,test,Cc1[nH]ncc1CCCNC(=O)CCNC(=O)c1cc2cccc([N+](=O)[O-])c2[nH]1 +535032,Cc1c(CCCNC(=O)CCNC(=O)c2cc3c([nH]2)c([N+](=O)[O-])ccc3)cn[nH]1,399.17753,[M+H]+,30.0,test,Cc1[nH]ncc1CCCNC(=O)CCNC(=O)c1cc2cccc([N+](=O)[O-])c2[nH]1 +535033,Cc1c(CCCNC(=O)CCNC(=O)c2cc3c([nH]2)c([N+](=O)[O-])ccc3)cn[nH]1,399.17753,[M+H]+,20.0,test,Cc1[nH]ncc1CCCNC(=O)CCNC(=O)c1cc2cccc([N+](=O)[O-])c2[nH]1 +535034,CC(=O)Cc1cc(=O)c2c(C)cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2o1,393.11911,[M-H]-,20.0,test,CC(=O)Cc1cc(=O)c2c(C)cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2o1 +535035,CC(=O)Cc1cc(=O)c2c(C)cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2o1,393.11911,[M-H]-,20.0,test,CC(=O)Cc1cc(=O)c2c(C)cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2o1 +535036,CC(=O)Cc1cc(=O)c2c(C)cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2o1,393.11911,[M-H]-,60.0,test,CC(=O)Cc1cc(=O)c2c(C)cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2o1 +535037,CC(=O)Cc1cc(=O)c2c(C)cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2o1,393.11911,[M-H]-,30.0,test,CC(=O)Cc1cc(=O)c2c(C)cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2o1 +535038,CC(=O)Cc1cc(=O)c2c(C)cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2o1,393.11911,[M-H]-,20.0,test,CC(=O)Cc1cc(=O)c2c(C)cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2o1 +535039,CC(=O)Cc1cc(=O)c2c(C)cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2o1,395.13366,[M+H]+,20.0,test,CC(=O)Cc1cc(=O)c2c(C)cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2o1 +535040,CC(=O)Cc1cc(=O)c2c(C)cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2o1,395.13366,[M+H]+,20.0,test,CC(=O)Cc1cc(=O)c2c(C)cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2o1 +535041,CC(=O)Cc1cc(=O)c2c(C)cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2o1,395.13366,[M+H]+,60.0,test,CC(=O)Cc1cc(=O)c2c(C)cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2o1 +535042,CC(=O)Cc1cc(=O)c2c(C)cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2o1,395.13366,[M+H]+,30.0,test,CC(=O)Cc1cc(=O)c2c(C)cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2o1 +535043,CC(=O)Cc1cc(=O)c2c(C)cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2o1,395.13366,[M+H]+,20.0,test,CC(=O)Cc1cc(=O)c2c(C)cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2o1 +535044,CC(=O)Cc1cc(=O)c2c(C)cc(O)c(C3OC(CO)C(O)C(O)C3O)c2o1,393.11911,[M-H]-,20.0,test,CC(=O)Cc1cc(=O)c2c(C)cc(O)c(C3OC(CO)C(O)C(O)C3O)c2o1 +535045,CC(=O)Cc1cc(=O)c2c(C)cc(O)c(C3OC(CO)C(O)C(O)C3O)c2o1,393.11911,[M-H]-,20.0,test,CC(=O)Cc1cc(=O)c2c(C)cc(O)c(C3OC(CO)C(O)C(O)C3O)c2o1 +535046,CC(=O)Cc1cc(=O)c2c(C)cc(O)c(C3OC(CO)C(O)C(O)C3O)c2o1,393.11911,[M-H]-,60.0,test,CC(=O)Cc1cc(=O)c2c(C)cc(O)c(C3OC(CO)C(O)C(O)C3O)c2o1 +535047,CC(=O)Cc1cc(=O)c2c(C)cc(O)c(C3OC(CO)C(O)C(O)C3O)c2o1,393.11911,[M-H]-,30.0,test,CC(=O)Cc1cc(=O)c2c(C)cc(O)c(C3OC(CO)C(O)C(O)C3O)c2o1 +535048,CC(=O)Cc1cc(=O)c2c(C)cc(O)c(C3OC(CO)C(O)C(O)C3O)c2o1,393.11911,[M-H]-,20.0,test,CC(=O)Cc1cc(=O)c2c(C)cc(O)c(C3OC(CO)C(O)C(O)C3O)c2o1 +535049,CC(=O)Cc1cc(=O)c2c(C)cc(O)c(C3OC(CO)C(O)C(O)C3O)c2o1,395.13366,[M+H]+,20.0,test,CC(=O)Cc1cc(=O)c2c(C)cc(O)c(C3OC(CO)C(O)C(O)C3O)c2o1 +535050,CC(=O)Cc1cc(=O)c2c(C)cc(O)c(C3OC(CO)C(O)C(O)C3O)c2o1,395.13366,[M+H]+,20.0,test,CC(=O)Cc1cc(=O)c2c(C)cc(O)c(C3OC(CO)C(O)C(O)C3O)c2o1 +535051,CC(=O)Cc1cc(=O)c2c(C)cc(O)c(C3OC(CO)C(O)C(O)C3O)c2o1,395.13366,[M+H]+,60.0,test,CC(=O)Cc1cc(=O)c2c(C)cc(O)c(C3OC(CO)C(O)C(O)C3O)c2o1 +535052,CC(=O)Cc1cc(=O)c2c(C)cc(O)c(C3OC(CO)C(O)C(O)C3O)c2o1,395.13366,[M+H]+,30.0,test,CC(=O)Cc1cc(=O)c2c(C)cc(O)c(C3OC(CO)C(O)C(O)C3O)c2o1 +535053,CC(=O)Cc1cc(=O)c2c(C)cc(O)c(C3OC(CO)C(O)C(O)C3O)c2o1,395.13366,[M+H]+,20.0,test,CC(=O)Cc1cc(=O)c2c(C)cc(O)c(C3OC(CO)C(O)C(O)C3O)c2o1 +535054,Cc1cn(C2CCN(C(=O)NCC3(c4cc(Br)ccc4)CC3)C2)nc1,403.1128,[M+H]+,20.0,test,Cc1cnn(C2CCN(C(=O)NCC3(c4cccc(Br)c4)CC3)C2)c1 +535055,Cc1cn(C2CCN(C(=O)NCC3(c4cc(Br)ccc4)CC3)C2)nc1,403.1128,[M+H]+,20.0,test,Cc1cnn(C2CCN(C(=O)NCC3(c4cccc(Br)c4)CC3)C2)c1 +535056,Cc1cn(C2CCN(C(=O)NCC3(c4cc(Br)ccc4)CC3)C2)nc1,403.1128,[M+H]+,60.0,test,Cc1cnn(C2CCN(C(=O)NCC3(c4cccc(Br)c4)CC3)C2)c1 +535057,Cc1cn(C2CCN(C(=O)NCC3(c4cc(Br)ccc4)CC3)C2)nc1,403.1128,[M+H]+,30.0,test,Cc1cnn(C2CCN(C(=O)NCC3(c4cccc(Br)c4)CC3)C2)c1 +535058,Cc1cn(C2CCN(C(=O)NCC3(c4cc(Br)ccc4)CC3)C2)nc1,403.1128,[M+H]+,20.0,test,Cc1cnn(C2CCN(C(=O)NCC3(c4cccc(Br)c4)CC3)C2)c1 +535059,Cc1cn(C2CCN(C(=O)NCC3(c4cc(Br)ccc4)CC3)C2)nc1,403.1128,[M+H]+,60.0,test,Cc1cnn(C2CCN(C(=O)NCC3(c4cccc(Br)c4)CC3)C2)c1 +535060,Cc1cn(C2CCN(C(=O)NCC3(c4cc(Br)ccc4)CC3)C2)nc1,403.1128,[M+H]+,30.0,test,Cc1cnn(C2CCN(C(=O)NCC3(c4cccc(Br)c4)CC3)C2)c1 +535061,Cc1cn(C2CCN(C(=O)NCC3(c4cc(Br)ccc4)CC3)C2)nc1,403.1128,[M+H]+,20.0,test,Cc1cnn(C2CCN(C(=O)NCC3(c4cccc(Br)c4)CC3)C2)c1 +535062,CC(C(=O)N/N=C/c1cc(Br)c(N(C)C)cc1)N(c1ccccc1)S(C)(=O)=O,465.06015,[M-H]-,20.0,test,CC(C(=O)N/N=C/c1ccc(N(C)C)c(Br)c1)N(c1ccccc1)S(C)(=O)=O +535063,CC(C(=O)N/N=C/c1cc(Br)c(N(C)C)cc1)N(c1ccccc1)S(C)(=O)=O,465.06015,[M-H]-,20.0,test,CC(C(=O)N/N=C/c1ccc(N(C)C)c(Br)c1)N(c1ccccc1)S(C)(=O)=O +535064,CC(C(=O)N/N=C/c1cc(Br)c(N(C)C)cc1)N(c1ccccc1)S(C)(=O)=O,465.06015,[M-H]-,60.0,test,CC(C(=O)N/N=C/c1ccc(N(C)C)c(Br)c1)N(c1ccccc1)S(C)(=O)=O +535065,CC(C(=O)N/N=C/c1cc(Br)c(N(C)C)cc1)N(c1ccccc1)S(C)(=O)=O,465.06015,[M-H]-,15.0,test,CC(C(=O)N/N=C/c1ccc(N(C)C)c(Br)c1)N(c1ccccc1)S(C)(=O)=O +535066,CC(C(=O)N/N=C/c1cc(Br)c(N(C)C)cc1)N(c1ccccc1)S(C)(=O)=O,465.06015,[M-H]-,20.0,test,CC(C(=O)N/N=C/c1ccc(N(C)C)c(Br)c1)N(c1ccccc1)S(C)(=O)=O +535067,CC(C(=O)N/N=C/c1cc(Br)c(N(C)C)cc1)N(c1ccccc1)S(C)(=O)=O,467.0747,[M+H]+,20.0,test,CC(C(=O)N/N=C/c1ccc(N(C)C)c(Br)c1)N(c1ccccc1)S(C)(=O)=O +535068,CC(C(=O)N/N=C/c1cc(Br)c(N(C)C)cc1)N(c1ccccc1)S(C)(=O)=O,467.0747,[M+H]+,20.0,test,CC(C(=O)N/N=C/c1ccc(N(C)C)c(Br)c1)N(c1ccccc1)S(C)(=O)=O +535069,CC(C(=O)N/N=C/c1cc(Br)c(N(C)C)cc1)N(c1ccccc1)S(C)(=O)=O,467.0747,[M+H]+,60.0,test,CC(C(=O)N/N=C/c1ccc(N(C)C)c(Br)c1)N(c1ccccc1)S(C)(=O)=O +535070,CC(C(=O)N/N=C/c1cc(Br)c(N(C)C)cc1)N(c1ccccc1)S(C)(=O)=O,467.0747,[M+H]+,30.0,test,CC(C(=O)N/N=C/c1ccc(N(C)C)c(Br)c1)N(c1ccccc1)S(C)(=O)=O +535071,CC(C(=O)N/N=C/c1cc(Br)c(N(C)C)cc1)N(c1ccccc1)S(C)(=O)=O,467.0747,[M+H]+,20.0,test,CC(C(=O)N/N=C/c1ccc(N(C)C)c(Br)c1)N(c1ccccc1)S(C)(=O)=O +535072,CCc1cc(=O)n(CC(=O)Nc2ccc(OC)c(Cl)c2)c(N2CCOCC2)n1,405.13351,[M-H]-,20.0,test,CCc1cc(=O)n(CC(=O)Nc2ccc(OC)c(Cl)c2)c(N2CCOCC2)n1 +535073,CCc1cc(=O)n(CC(=O)Nc2ccc(OC)c(Cl)c2)c(N2CCOCC2)n1,405.13351,[M-H]-,20.0,test,CCc1cc(=O)n(CC(=O)Nc2ccc(OC)c(Cl)c2)c(N2CCOCC2)n1 +535074,CCc1cc(=O)n(CC(=O)Nc2ccc(OC)c(Cl)c2)c(N2CCOCC2)n1,405.13351,[M-H]-,60.0,test,CCc1cc(=O)n(CC(=O)Nc2ccc(OC)c(Cl)c2)c(N2CCOCC2)n1 +535075,CCc1cc(=O)n(CC(=O)Nc2ccc(OC)c(Cl)c2)c(N2CCOCC2)n1,405.13351,[M-H]-,30.0,test,CCc1cc(=O)n(CC(=O)Nc2ccc(OC)c(Cl)c2)c(N2CCOCC2)n1 +535076,CCc1cc(=O)n(CC(=O)Nc2ccc(OC)c(Cl)c2)c(N2CCOCC2)n1,405.13351,[M-H]-,20.0,test,CCc1cc(=O)n(CC(=O)Nc2ccc(OC)c(Cl)c2)c(N2CCOCC2)n1 +535077,CCc1cc(=O)n(CC(=O)Nc2ccc(OC)c(Cl)c2)c(N2CCOCC2)n1,407.14806,[M+H]+,20.0,test,CCc1cc(=O)n(CC(=O)Nc2ccc(OC)c(Cl)c2)c(N2CCOCC2)n1 +535078,CCc1cc(=O)n(CC(=O)Nc2ccc(OC)c(Cl)c2)c(N2CCOCC2)n1,407.14806,[M+H]+,20.0,test,CCc1cc(=O)n(CC(=O)Nc2ccc(OC)c(Cl)c2)c(N2CCOCC2)n1 +535079,CCc1cc(=O)n(CC(=O)Nc2ccc(OC)c(Cl)c2)c(N2CCOCC2)n1,407.14806,[M+H]+,45.0,test,CCc1cc(=O)n(CC(=O)Nc2ccc(OC)c(Cl)c2)c(N2CCOCC2)n1 +535080,CCc1cc(=O)n(CC(=O)Nc2ccc(OC)c(Cl)c2)c(N2CCOCC2)n1,407.14806,[M+H]+,60.0,test,CCc1cc(=O)n(CC(=O)Nc2ccc(OC)c(Cl)c2)c(N2CCOCC2)n1 +535081,CCc1cc(=O)n(CC(=O)Nc2ccc(OC)c(Cl)c2)c(N2CCOCC2)n1,407.14806,[M+H]+,20.0,test,CCc1cc(=O)n(CC(=O)Nc2ccc(OC)c(Cl)c2)c(N2CCOCC2)n1 +535082,Cc1nn2c(c1-c1ccc(Cl)c(S(=O)(=O)NCCC(C)C)c1)NC(=O)CCC2=O,437.10558,[M-H]-,20.0,test,Cc1nn2c(c1-c1ccc(Cl)c(S(=O)(=O)NCCC(C)C)c1)NC(=O)CCC2=O +535083,Cc1nn2c(c1-c1ccc(Cl)c(S(=O)(=O)NCCC(C)C)c1)NC(=O)CCC2=O,437.10558,[M-H]-,20.0,test,Cc1nn2c(c1-c1ccc(Cl)c(S(=O)(=O)NCCC(C)C)c1)NC(=O)CCC2=O +535084,Cc1nn2c(c1-c1ccc(Cl)c(S(=O)(=O)NCCC(C)C)c1)NC(=O)CCC2=O,437.10558,[M-H]-,45.0,test,Cc1nn2c(c1-c1ccc(Cl)c(S(=O)(=O)NCCC(C)C)c1)NC(=O)CCC2=O +535085,Cc1nn2c(c1-c1ccc(Cl)c(S(=O)(=O)NCCC(C)C)c1)NC(=O)CCC2=O,437.10558,[M-H]-,60.0,test,Cc1nn2c(c1-c1ccc(Cl)c(S(=O)(=O)NCCC(C)C)c1)NC(=O)CCC2=O +535086,Cc1nn2c(c1-c1ccc(Cl)c(S(=O)(=O)NCCC(C)C)c1)NC(=O)CCC2=O,437.10558,[M-H]-,45.0,test,Cc1nn2c(c1-c1ccc(Cl)c(S(=O)(=O)NCCC(C)C)c1)NC(=O)CCC2=O +535087,Cc1nn2c(c1-c1ccc(Cl)c(S(=O)(=O)NCCC(C)C)c1)NC(=O)CCC2=O,437.10558,[M-H]-,60.0,test,Cc1nn2c(c1-c1ccc(Cl)c(S(=O)(=O)NCCC(C)C)c1)NC(=O)CCC2=O +535088,Cc1ccc(Cl)cc1NC(=O)CN(C)S(=O)(=O)c1c[nH]c(C(=O)N2CCCC2)c1,437.10558,[M-H]-,20.0,test,Cc1ccc(Cl)cc1NC(=O)CN(C)S(=O)(=O)c1c[nH]c(C(=O)N2CCCC2)c1 +535089,Cc1ccc(Cl)cc1NC(=O)CN(C)S(=O)(=O)c1c[nH]c(C(=O)N2CCCC2)c1,437.10558,[M-H]-,20.0,test,Cc1ccc(Cl)cc1NC(=O)CN(C)S(=O)(=O)c1c[nH]c(C(=O)N2CCCC2)c1 +535090,Cc1ccc(Cl)cc1NC(=O)CN(C)S(=O)(=O)c1c[nH]c(C(=O)N2CCCC2)c1,437.10558,[M-H]-,45.0,test,Cc1ccc(Cl)cc1NC(=O)CN(C)S(=O)(=O)c1c[nH]c(C(=O)N2CCCC2)c1 +535091,Cc1ccc(Cl)cc1NC(=O)CN(C)S(=O)(=O)c1c[nH]c(C(=O)N2CCCC2)c1,437.10558,[M-H]-,60.0,test,Cc1ccc(Cl)cc1NC(=O)CN(C)S(=O)(=O)c1c[nH]c(C(=O)N2CCCC2)c1 +535092,Cc1ccc(Cl)cc1NC(=O)CN(C)S(=O)(=O)c1c[nH]c(C(=O)N2CCCC2)c1,437.10558,[M-H]-,20.0,test,Cc1ccc(Cl)cc1NC(=O)CN(C)S(=O)(=O)c1c[nH]c(C(=O)N2CCCC2)c1 +535093,Cc1ccc(Cl)cc1NC(=O)CN(C)S(=O)(=O)c1c[nH]c(C(=O)N2CCCC2)c1,439.12013,[M+H]+,30.0,test,Cc1ccc(Cl)cc1NC(=O)CN(C)S(=O)(=O)c1c[nH]c(C(=O)N2CCCC2)c1 +535094,Cc1ccc(Cl)cc1NC(=O)CN(C)S(=O)(=O)c1c[nH]c(C(=O)N2CCCC2)c1,439.12013,[M+H]+,30.0,test,Cc1ccc(Cl)cc1NC(=O)CN(C)S(=O)(=O)c1c[nH]c(C(=O)N2CCCC2)c1 +535095,Cc1ccc(Cl)cc1NC(=O)CN(C)S(=O)(=O)c1c[nH]c(C(=O)N2CCCC2)c1,439.12013,[M+H]+,20.0,test,Cc1ccc(Cl)cc1NC(=O)CN(C)S(=O)(=O)c1c[nH]c(C(=O)N2CCCC2)c1 +535096,Cc1ccc(Cl)cc1NC(=O)CN(C)S(=O)(=O)c1c[nH]c(C(=O)N2CCCC2)c1,439.12013,[M+H]+,60.0,test,Cc1ccc(Cl)cc1NC(=O)CN(C)S(=O)(=O)c1c[nH]c(C(=O)N2CCCC2)c1 +535097,Cc1ccc(Cl)cc1NC(=O)CN(C)S(=O)(=O)c1c[nH]c(C(=O)N2CCCC2)c1,439.12013,[M+H]+,30.0,test,Cc1ccc(Cl)cc1NC(=O)CN(C)S(=O)(=O)c1c[nH]c(C(=O)N2CCCC2)c1 +535098,Cc1nn2c(c1-c1ccc(Cl)c(S(=O)(=O)NCCC(C)C)c1)NC(=O)CCC2=O,439.12013,[M+H]+,20.0,test,Cc1nn2c(c1-c1ccc(Cl)c(S(=O)(=O)NCCC(C)C)c1)NC(=O)CCC2=O +535099,Cc1nn2c(c1-c1ccc(Cl)c(S(=O)(=O)NCCC(C)C)c1)NC(=O)CCC2=O,439.12013,[M+H]+,20.0,test,Cc1nn2c(c1-c1ccc(Cl)c(S(=O)(=O)NCCC(C)C)c1)NC(=O)CCC2=O +535100,Cc1nn2c(c1-c1ccc(Cl)c(S(=O)(=O)NCCC(C)C)c1)NC(=O)CCC2=O,439.12013,[M+H]+,45.0,test,Cc1nn2c(c1-c1ccc(Cl)c(S(=O)(=O)NCCC(C)C)c1)NC(=O)CCC2=O +535101,Cc1nn2c(c1-c1ccc(Cl)c(S(=O)(=O)NCCC(C)C)c1)NC(=O)CCC2=O,439.12013,[M+H]+,60.0,test,Cc1nn2c(c1-c1ccc(Cl)c(S(=O)(=O)NCCC(C)C)c1)NC(=O)CCC2=O +535102,Cc1nn2c(c1-c1ccc(Cl)c(S(=O)(=O)NCCC(C)C)c1)NC(=O)CCC2=O,439.12013,[M+H]+,20.0,test,Cc1nn2c(c1-c1ccc(Cl)c(S(=O)(=O)NCCC(C)C)c1)NC(=O)CCC2=O +535103,Cc1nn2c(c1-c1ccc(Cl)c(S(=O)(=O)NCCC(C)C)c1)NC(=O)CCC2=O,439.12013,[M+H]+,45.0,test,Cc1nn2c(c1-c1ccc(Cl)c(S(=O)(=O)NCCC(C)C)c1)NC(=O)CCC2=O +535104,Cc1nn2c(c1-c1ccc(Cl)c(S(=O)(=O)NCCC(C)C)c1)NC(=O)CCC2=O,439.12013,[M+H]+,60.0,test,Cc1nn2c(c1-c1ccc(Cl)c(S(=O)(=O)NCCC(C)C)c1)NC(=O)CCC2=O +535105,Cc1nn2c(c1-c1ccc(Cl)c(S(=O)(=O)NCCC(C)C)c1)NC(=O)CCC2=O,439.12013,[M+H]+,20.0,test,Cc1nn2c(c1-c1ccc(Cl)c(S(=O)(=O)NCCC(C)C)c1)NC(=O)CCC2=O +535106,CC(C)CCN1c2nc(Nc3cc(F)c(O)c(F)c3)ncc2N(C)C(=O)C1C,392.18926,[M+H]+,20.0,test,CC(C)CCN1c2nc(Nc3cc(F)c(O)c(F)c3)ncc2N(C)C(=O)C1C +535107,CC(C)CCN1c2nc(Nc3cc(F)c(O)c(F)c3)ncc2N(C)C(=O)C1C,392.18926,[M+H]+,20.0,test,CC(C)CCN1c2nc(Nc3cc(F)c(O)c(F)c3)ncc2N(C)C(=O)C1C +535108,CC(C)CCN1c2nc(Nc3cc(F)c(O)c(F)c3)ncc2N(C)C(=O)C1C,392.18926,[M+H]+,60.0,test,CC(C)CCN1c2nc(Nc3cc(F)c(O)c(F)c3)ncc2N(C)C(=O)C1C +535109,CC(C)CCN1c2nc(Nc3cc(F)c(O)c(F)c3)ncc2N(C)C(=O)C1C,392.18926,[M+H]+,20.0,test,CC(C)CCN1c2nc(Nc3cc(F)c(O)c(F)c3)ncc2N(C)C(=O)C1C +535110,CC(C)CCN1c2nc(Nc3cc(F)c(O)c(F)c3)ncc2N(C)C(=O)C1C,392.18926,[M+H]+,60.0,test,CC(C)CCN1c2nc(Nc3cc(F)c(O)c(F)c3)ncc2N(C)C(=O)C1C +535111,CSc1ccc(CN2CCC3CN(c4ccccn4)CC32)cc1,326.16854,[M+H]+,20.0,test,CSc1ccc(CN2CCC3CN(c4ccccn4)CC32)cc1 +535112,CSc1ccc(CN2CCC3CN(c4ccccn4)CC32)cc1,326.16854,[M+H]+,20.0,test,CSc1ccc(CN2CCC3CN(c4ccccn4)CC32)cc1 +535113,CSc1ccc(CN2CCC3CN(c4ccccn4)CC32)cc1,326.16854,[M+H]+,60.0,test,CSc1ccc(CN2CCC3CN(c4ccccn4)CC32)cc1 +535114,CSc1ccc(CN2CCC3CN(c4ccccn4)CC32)cc1,326.16854,[M+H]+,30.0,test,CSc1ccc(CN2CCC3CN(c4ccccn4)CC32)cc1 +535115,CSc1ccc(CN2CCC3CN(c4ccccn4)CC32)cc1,326.16854,[M+H]+,20.0,test,CSc1ccc(CN2CCC3CN(c4ccccn4)CC32)cc1 +535116,CSc1ccc(CN2CCC3CN(c4ccccn4)CC32)cc1,326.16854,[M+H]+,20.0,test,CSc1ccc(CN2CCC3CN(c4ccccn4)CC32)cc1 +535117,CSc1ccc(CN2CCC3CN(c4ccccn4)CC32)cc1,326.16854,[M+H]+,60.0,test,CSc1ccc(CN2CCC3CN(c4ccccn4)CC32)cc1 +535118,CSc1ccc(CN2CCC3CN(c4ccccn4)CC32)cc1,326.16854,[M+H]+,30.0,test,CSc1ccc(CN2CCC3CN(c4ccccn4)CC32)cc1 +535119,CCCCc1ccc(-c2c(C#N)c(N)nc3c2CCCCC3)s1,326.16854,[M+H]+,20.0,test,CCCCc1ccc(-c2c(C#N)c(N)nc3c2CCCCC3)s1 +535120,CCCCc1ccc(-c2c(C#N)c(N)nc3c2CCCCC3)s1,326.16854,[M+H]+,20.0,test,CCCCc1ccc(-c2c(C#N)c(N)nc3c2CCCCC3)s1 +535121,CCCCc1ccc(-c2c(C#N)c(N)nc3c2CCCCC3)s1,326.16854,[M+H]+,60.0,test,CCCCc1ccc(-c2c(C#N)c(N)nc3c2CCCCC3)s1 +535122,CCCCc1ccc(-c2c(C#N)c(N)nc3c2CCCCC3)s1,326.16854,[M+H]+,20.0,test,CCCCc1ccc(-c2c(C#N)c(N)nc3c2CCCCC3)s1 +535123,CCCCc1ccc(-c2c(C#N)c(N)nc3c2CCCCC3)s1,326.16854,[M+H]+,60.0,test,CCCCc1ccc(-c2c(C#N)c(N)nc3c2CCCCC3)s1 +535124,CCCCc1ccc(-c2c(C#N)c(N)nc3c2CCCCC3)s1,326.16854,[M+H]+,20.0,test,CCCCc1ccc(-c2c(C#N)c(N)nc3c2CCCCC3)s1 +535125,Cc1cccc(N2CN(CCc3ccccc3)CNC2=S)c1C,326.16854,[M+H]+,20.0,test,Cc1cccc(N2CN(CCc3ccccc3)CNC2=S)c1C +535126,Cc1cccc(N2CN(CCc3ccccc3)CNC2=S)c1C,326.16854,[M+H]+,20.0,test,Cc1cccc(N2CN(CCc3ccccc3)CNC2=S)c1C +535127,Cc1cccc(N2CN(CCc3ccccc3)CNC2=S)c1C,326.16854,[M+H]+,60.0,test,Cc1cccc(N2CN(CCc3ccccc3)CNC2=S)c1C +535128,Cc1cccc(N2CN(CCc3ccccc3)CNC2=S)c1C,326.16854,[M+H]+,15.0,test,Cc1cccc(N2CN(CCc3ccccc3)CNC2=S)c1C +535129,Cc1cccc(N2CN(CCc3ccccc3)CNC2=S)c1C,326.16854,[M+H]+,20.0,test,Cc1cccc(N2CN(CCc3ccccc3)CNC2=S)c1C +535130,CCCC/C(=N\NC(=S)Nc1cccc(C)c1)c1ccccc1,326.16854,[M+H]+,20.0,test,CCCC/C(=N\NC(=S)Nc1cccc(C)c1)c1ccccc1 +535131,CCCC/C(=N\NC(=S)Nc1cccc(C)c1)c1ccccc1,326.16854,[M+H]+,20.0,test,CCCC/C(=N\NC(=S)Nc1cccc(C)c1)c1ccccc1 +535132,CCCC/C(=N\NC(=S)Nc1cccc(C)c1)c1ccccc1,326.16854,[M+H]+,60.0,test,CCCC/C(=N\NC(=S)Nc1cccc(C)c1)c1ccccc1 +535133,CCCC/C(=N\NC(=S)Nc1cccc(C)c1)c1ccccc1,326.16854,[M+H]+,30.0,test,CCCC/C(=N\NC(=S)Nc1cccc(C)c1)c1ccccc1 +535134,CCCC/C(=N\NC(=S)Nc1cccc(C)c1)c1ccccc1,326.16854,[M+H]+,20.0,test,CCCC/C(=N\NC(=S)Nc1cccc(C)c1)c1ccccc1 +535135,NC(=O)c1c(N)n(C2CCN(C(=O)C3(c4ccccc4)CC3)CC2)cn1,398.18338,[M+FA]-,20.0,test,NC(=O)c1ncn(C2CCN(C(=O)C3(c4ccccc4)CC3)CC2)c1N +535136,NC(=O)c1c(N)n(C2CCN(C(=O)C3(c4ccccc4)CC3)CC2)cn1,398.18338,[M+FA]-,20.0,test,NC(=O)c1ncn(C2CCN(C(=O)C3(c4ccccc4)CC3)CC2)c1N +535137,NC(=O)c1c(N)n(C2CCN(C(=O)C3(c4ccccc4)CC3)CC2)cn1,398.18338,[M+FA]-,60.0,test,NC(=O)c1ncn(C2CCN(C(=O)C3(c4ccccc4)CC3)CC2)c1N +535138,NC(=O)c1c(N)n(C2CCN(C(=O)C3(c4ccccc4)CC3)CC2)cn1,398.18338,[M+FA]-,15.0,test,NC(=O)c1ncn(C2CCN(C(=O)C3(c4ccccc4)CC3)CC2)c1N +535139,NC(=O)c1c(N)n(C2CCN(C(=O)C3(c4ccccc4)CC3)CC2)cn1,398.18338,[M+FA]-,20.0,test,NC(=O)c1ncn(C2CCN(C(=O)C3(c4ccccc4)CC3)CC2)c1N +535140,O=C(NC1CCN(C2CCCCC2)C1=O)c1cc(-c2ncc[nH]2)ncc1,352.1779,[M-H]-,20.0,test,O=C(NC1CCN(C2CCCCC2)C1=O)c1ccnc(-c2ncc[nH]2)c1 +535141,O=C(NC1CCN(C2CCCCC2)C1=O)c1cc(-c2ncc[nH]2)ncc1,352.1779,[M-H]-,20.0,test,O=C(NC1CCN(C2CCCCC2)C1=O)c1ccnc(-c2ncc[nH]2)c1 +535142,O=C(NC1CCN(C2CCCCC2)C1=O)c1cc(-c2ncc[nH]2)ncc1,352.1779,[M-H]-,20.0,test,O=C(NC1CCN(C2CCCCC2)C1=O)c1ccnc(-c2ncc[nH]2)c1 +535143,O=C(NC1CCN(C2CCCCC2)C1=O)c1cc(-c2ncc[nH]2)ncc1,398.18338,[M+FA]-,20.0,test,O=C(NC1CCN(C2CCCCC2)C1=O)c1ccnc(-c2ncc[nH]2)c1 +535144,O=C(NC1CCN(C2CCCCC2)C1=O)c1cc(-c2ncc[nH]2)ncc1,398.18338,[M+FA]-,20.0,test,O=C(NC1CCN(C2CCCCC2)C1=O)c1ccnc(-c2ncc[nH]2)c1 +535145,O=C(NC1CCN(C2CCCCC2)C1=O)c1cc(-c2ncc[nH]2)ncc1,398.18338,[M+FA]-,60.0,test,O=C(NC1CCN(C2CCCCC2)C1=O)c1ccnc(-c2ncc[nH]2)c1 +535146,O=C(NC1CCN(C2CCCCC2)C1=O)c1cc(-c2ncc[nH]2)ncc1,398.18338,[M+FA]-,15.0,test,O=C(NC1CCN(C2CCCCC2)C1=O)c1ccnc(-c2ncc[nH]2)c1 +535147,O=C(NC1CCN(C2CCCCC2)C1=O)c1cc(-c2ncc[nH]2)ncc1,398.18338,[M+FA]-,20.0,test,O=C(NC1CCN(C2CCCCC2)C1=O)c1ccnc(-c2ncc[nH]2)c1 +535148,CCn1nc(C)cc1C(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1,352.1779,[M-H]-,20.0,test,CCn1nc(C)cc1C(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1 +535149,CCn1nc(C)cc1C(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1,352.1779,[M-H]-,20.0,test,CCn1nc(C)cc1C(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1 +535150,CCn1nc(C)cc1C(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1,352.1779,[M-H]-,60.0,test,CCn1nc(C)cc1C(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1 +535151,CCn1nc(C)cc1C(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1,352.1779,[M-H]-,45.0,test,CCn1nc(C)cc1C(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1 +535152,CC(C)c1cc(NC(=O)c2cc3c(cc2)n(C2CCCC2)c(=O)[nH]3)n[nH]1,352.1779,[M-H]-,20.0,test,CC(C)c1cc(NC(=O)c2ccc3c(c2)[nH]c(=O)n3C2CCCC2)n[nH]1 +535153,CC(C)c1cc(NC(=O)c2cc3c(cc2)n(C2CCCC2)c(=O)[nH]3)n[nH]1,352.1779,[M-H]-,20.0,test,CC(C)c1cc(NC(=O)c2ccc3c(c2)[nH]c(=O)n3C2CCCC2)n[nH]1 +535154,CC(C)c1cc(NC(=O)c2cc3c(cc2)n(C2CCCC2)c(=O)[nH]3)n[nH]1,352.1779,[M-H]-,60.0,test,CC(C)c1cc(NC(=O)c2ccc3c(c2)[nH]c(=O)n3C2CCCC2)n[nH]1 +535155,CC(C)c1cc(NC(=O)c2cc3c(cc2)n(C2CCCC2)c(=O)[nH]3)n[nH]1,352.1779,[M-H]-,45.0,test,CC(C)c1cc(NC(=O)c2ccc3c(c2)[nH]c(=O)n3C2CCCC2)n[nH]1 +535156,CC(C)c1cc(NC(=O)c2cc3c(cc2)n(C2CCCC2)c(=O)[nH]3)n[nH]1,352.1779,[M-H]-,60.0,test,CC(C)c1cc(NC(=O)c2ccc3c(c2)[nH]c(=O)n3C2CCCC2)n[nH]1 +535157,O=C(CCn1ccc2c1nccc2)N[C@@H]1CC(Cn2cccn2)C[C@H]1O,352.1779,[M-H]-,20.0,test,O=C(CCn1ccc2cccnc21)N[C@@H]1CC(Cn2cccn2)C[C@H]1O +535158,O=C(CCn1ccc2c1nccc2)N[C@@H]1CC(Cn2cccn2)C[C@H]1O,352.1779,[M-H]-,20.0,test,O=C(CCn1ccc2cccnc21)N[C@@H]1CC(Cn2cccn2)C[C@H]1O +535159,O=C(CCn1ccc2c1nccc2)N[C@@H]1CC(Cn2cccn2)C[C@H]1O,352.1779,[M-H]-,60.0,test,O=C(CCn1ccc2cccnc21)N[C@@H]1CC(Cn2cccn2)C[C@H]1O +535160,O=C(CCn1ccc2c1nccc2)N[C@@H]1CC(Cn2cccn2)C[C@H]1O,352.1779,[M-H]-,15.0,test,O=C(CCn1ccc2cccnc21)N[C@@H]1CC(Cn2cccn2)C[C@H]1O +535161,O=C(CCn1ccc2c1nccc2)N[C@@H]1CC(Cn2cccn2)C[C@H]1O,352.1779,[M-H]-,20.0,test,O=C(CCn1ccc2cccnc21)N[C@@H]1CC(Cn2cccn2)C[C@H]1O +535162,O=C(CCn1ccc2c1nccc2)N[C@@H]1CC(Cn2cccn2)C[C@H]1O,388.15458,[M+Cl]-,20.0,test,O=C(CCn1ccc2cccnc21)N[C@@H]1CC(Cn2cccn2)C[C@H]1O +535163,O=C(CCn1ccc2c1nccc2)N[C@@H]1CC(Cn2cccn2)C[C@H]1O,398.18338,[M+FA]-,20.0,test,O=C(CCn1ccc2cccnc21)N[C@@H]1CC(Cn2cccn2)C[C@H]1O +535164,O=C(CCn1ccc2c1nccc2)N[C@@H]1CC(Cn2cccn2)C[C@H]1O,398.18338,[M+FA]-,20.0,test,O=C(CCn1ccc2cccnc21)N[C@@H]1CC(Cn2cccn2)C[C@H]1O +535165,O=C(CCn1ccc2c1nccc2)N[C@@H]1CC(Cn2cccn2)C[C@H]1O,398.18338,[M+FA]-,60.0,test,O=C(CCn1ccc2cccnc21)N[C@@H]1CC(Cn2cccn2)C[C@H]1O +535166,O=C(CCn1ccc2c1nccc2)N[C@@H]1CC(Cn2cccn2)C[C@H]1O,398.18338,[M+FA]-,15.0,test,O=C(CCn1ccc2cccnc21)N[C@@H]1CC(Cn2cccn2)C[C@H]1O +535167,O=C(CCn1ccc2c1nccc2)N[C@@H]1CC(Cn2cccn2)C[C@H]1O,398.18338,[M+FA]-,20.0,test,O=C(CCn1ccc2cccnc21)N[C@@H]1CC(Cn2cccn2)C[C@H]1O +535168,O=C(CCn1ccc2c1nccc2)N[C@@H]1CC(Cn2cccn2)C[C@H]1O,398.18338,[M+FA]-,60.0,test,O=C(CCn1ccc2cccnc21)N[C@@H]1CC(Cn2cccn2)C[C@H]1O +535169,O=C(CCn1ccc2c1nccc2)N[C@@H]1CC(Cn2cccn2)C[C@H]1O,398.18338,[M+FA]-,15.0,test,O=C(CCn1ccc2cccnc21)N[C@@H]1CC(Cn2cccn2)C[C@H]1O +535170,O=C(CCn1ccc2c1nccc2)N[C@@H]1CC(Cn2cccn2)C[C@H]1O,398.18338,[M+FA]-,20.0,test,O=C(CCn1ccc2cccnc21)N[C@@H]1CC(Cn2cccn2)C[C@H]1O +535171,O=C(NC1CCCN(c2nnccc2)C1)[C@H]1CCO[C@@H]1c1cnccc1,352.1779,[M-H]-,20.0,test,O=C(NC1CCCN(c2cccnn2)C1)[C@H]1CCO[C@@H]1c1cccnc1 +535172,O=C(NC1CCCN(c2nnccc2)C1)[C@H]1CCO[C@@H]1c1cnccc1,352.1779,[M-H]-,20.0,test,O=C(NC1CCCN(c2cccnn2)C1)[C@H]1CCO[C@@H]1c1cccnc1 +535173,O=C(NC1CCCN(c2nnccc2)C1)[C@H]1CCO[C@@H]1c1cnccc1,352.1779,[M-H]-,60.0,test,O=C(NC1CCCN(c2cccnn2)C1)[C@H]1CCO[C@@H]1c1cccnc1 +535174,O=C(NC1CCCN(c2nnccc2)C1)[C@H]1CCO[C@@H]1c1cnccc1,352.1779,[M-H]-,20.0,test,O=C(NC1CCCN(c2cccnn2)C1)[C@H]1CCO[C@@H]1c1cccnc1 +535175,O=C(NC1CCCN(c2nnccc2)C1)[C@H]1CCO[C@@H]1c1cnccc1,352.1779,[M-H]-,45.0,test,O=C(NC1CCCN(c2cccnn2)C1)[C@H]1CCO[C@@H]1c1cccnc1 +535176,O=C(NC1CCCN(c2nnccc2)C1)[C@H]1CCO[C@@H]1c1cnccc1,398.18338,[M+FA]-,20.0,test,O=C(NC1CCCN(c2cccnn2)C1)[C@H]1CCO[C@@H]1c1cccnc1 +535177,O=C(NC1CCCN(c2nnccc2)C1)[C@H]1CCO[C@@H]1c1cnccc1,398.18338,[M+FA]-,20.0,test,O=C(NC1CCCN(c2cccnn2)C1)[C@H]1CCO[C@@H]1c1cccnc1 +535178,O=C(NC1CCCN(c2nnccc2)C1)[C@H]1CCO[C@@H]1c1cnccc1,398.18338,[M+FA]-,60.0,test,O=C(NC1CCCN(c2cccnn2)C1)[C@H]1CCO[C@@H]1c1cccnc1 +535179,O=C(NC1CCCN(c2nnccc2)C1)[C@H]1CCO[C@@H]1c1cnccc1,398.18338,[M+FA]-,15.0,test,O=C(NC1CCCN(c2cccnn2)C1)[C@H]1CCO[C@@H]1c1cccnc1 +535180,O=C(NC1CCCN(c2nnccc2)C1)[C@H]1CCO[C@@H]1c1cnccc1,398.18338,[M+FA]-,20.0,test,O=C(NC1CCCN(c2cccnn2)C1)[C@H]1CCO[C@@H]1c1cccnc1 +535181,CCn1cc(C2CCN(C(=O)c3cc4c(cc3)[nH]c(=O)n4C)CC2)cn1,352.1779,[M-H]-,20.0,test,CCn1cc(C2CCN(C(=O)c3ccc4[nH]c(=O)n(C)c4c3)CC2)cn1 +535182,CCn1cc(C2CCN(C(=O)c3cc4c(cc3)[nH]c(=O)n4C)CC2)cn1,352.1779,[M-H]-,20.0,test,CCn1cc(C2CCN(C(=O)c3ccc4[nH]c(=O)n(C)c4c3)CC2)cn1 +535183,CCn1cc(C2CCN(C(=O)c3cc4c(cc3)[nH]c(=O)n4C)CC2)cn1,352.1779,[M-H]-,60.0,test,CCn1cc(C2CCN(C(=O)c3ccc4[nH]c(=O)n(C)c4c3)CC2)cn1 +535184,CCn1cc(C2CCN(C(=O)c3cc4c(cc3)[nH]c(=O)n4C)CC2)cn1,352.1779,[M-H]-,20.0,test,CCn1cc(C2CCN(C(=O)c3ccc4[nH]c(=O)n(C)c4c3)CC2)cn1 +535185,CCn1cc(C2CCN(C(=O)c3cc4c(cc3)[nH]c(=O)n4C)CC2)cn1,352.1779,[M-H]-,60.0,test,CCn1cc(C2CCN(C(=O)c3ccc4[nH]c(=O)n(C)c4c3)CC2)cn1 +535186,Cc1cc(C(=O)N2CCCC(n3ccnc3)C2)c2c(C(C)C)noc2n1,398.18338,[M+FA]-,20.0,test,Cc1cc(C(=O)N2CCCC(n3ccnc3)C2)c2c(C(C)C)noc2n1 +535187,Cc1cc(C(=O)N2CCCC(n3ccnc3)C2)c2c(C(C)C)noc2n1,398.18338,[M+FA]-,60.0,test,Cc1cc(C(=O)N2CCCC(n3ccnc3)C2)c2c(C(C)C)noc2n1 +535188,Cc1cc(C(=O)N2CCCC(n3ccnc3)C2)c2c(C(C)C)noc2n1,398.18338,[M+FA]-,15.0,test,Cc1cc(C(=O)N2CCCC(n3ccnc3)C2)c2c(C(C)C)noc2n1 +535189,Cc1cc(C(=O)N2CCCC(n3ccnc3)C2)c2c(C(C)C)noc2n1,398.18338,[M+FA]-,20.0,test,Cc1cc(C(=O)N2CCCC(n3ccnc3)C2)c2c(C(C)C)noc2n1 +535190,O=C(CCn1ccc2c1nccc2)N[C@@H]1CC(Cn2cccn2)C[C@H]1O,354.19245,[M+H]+,20.0,test,O=C(CCn1ccc2cccnc21)N[C@@H]1CC(Cn2cccn2)C[C@H]1O +535191,O=C(CCn1ccc2c1nccc2)N[C@@H]1CC(Cn2cccn2)C[C@H]1O,354.19245,[M+H]+,20.0,test,O=C(CCn1ccc2cccnc21)N[C@@H]1CC(Cn2cccn2)C[C@H]1O +535192,O=C(CCn1ccc2c1nccc2)N[C@@H]1CC(Cn2cccn2)C[C@H]1O,354.19245,[M+H]+,60.0,test,O=C(CCn1ccc2cccnc21)N[C@@H]1CC(Cn2cccn2)C[C@H]1O +535193,O=C(CCn1ccc2c1nccc2)N[C@@H]1CC(Cn2cccn2)C[C@H]1O,354.19245,[M+H]+,30.0,test,O=C(CCn1ccc2cccnc21)N[C@@H]1CC(Cn2cccn2)C[C@H]1O +535194,O=C(CCn1ccc2c1nccc2)N[C@@H]1CC(Cn2cccn2)C[C@H]1O,354.19245,[M+H]+,20.0,test,O=C(CCn1ccc2cccnc21)N[C@@H]1CC(Cn2cccn2)C[C@H]1O +535195,O=C(CCn1ccc2c1nccc2)N[C@@H]1CC(Cn2cccn2)C[C@H]1O,354.19245,[M+H]+,60.0,test,O=C(CCn1ccc2cccnc21)N[C@@H]1CC(Cn2cccn2)C[C@H]1O +535196,O=C(CCn1ccc2c1nccc2)N[C@@H]1CC(Cn2cccn2)C[C@H]1O,354.19245,[M+H]+,30.0,test,O=C(CCn1ccc2cccnc21)N[C@@H]1CC(Cn2cccn2)C[C@H]1O +535197,O=C(CCn1ccc2c1nccc2)N[C@@H]1CC(Cn2cccn2)C[C@H]1O,354.19245,[M+H]+,20.0,test,O=C(CCn1ccc2cccnc21)N[C@@H]1CC(Cn2cccn2)C[C@H]1O +535198,CCn1cc(C2CCN(C(=O)c3cc4c(cc3)[nH]c(=O)n4C)CC2)cn1,354.19245,[M+H]+,20.0,test,CCn1cc(C2CCN(C(=O)c3ccc4[nH]c(=O)n(C)c4c3)CC2)cn1 +535199,CCn1cc(C2CCN(C(=O)c3cc4c(cc3)[nH]c(=O)n4C)CC2)cn1,354.19245,[M+H]+,20.0,test,CCn1cc(C2CCN(C(=O)c3ccc4[nH]c(=O)n(C)c4c3)CC2)cn1 +535200,CCn1cc(C2CCN(C(=O)c3cc4c(cc3)[nH]c(=O)n4C)CC2)cn1,354.19245,[M+H]+,60.0,test,CCn1cc(C2CCN(C(=O)c3ccc4[nH]c(=O)n(C)c4c3)CC2)cn1 +535201,CCn1cc(C2CCN(C(=O)c3cc4c(cc3)[nH]c(=O)n4C)CC2)cn1,354.19245,[M+H]+,30.0,test,CCn1cc(C2CCN(C(=O)c3ccc4[nH]c(=O)n(C)c4c3)CC2)cn1 +535202,CCn1cc(C2CCN(C(=O)c3cc4c(cc3)[nH]c(=O)n4C)CC2)cn1,354.19245,[M+H]+,20.0,test,CCn1cc(C2CCN(C(=O)c3ccc4[nH]c(=O)n(C)c4c3)CC2)cn1 +535203,CCn1cc(C2CCN(C(=O)c3cc4c(cc3)[nH]c(=O)n4C)CC2)cn1,354.19245,[M+H]+,60.0,test,CCn1cc(C2CCN(C(=O)c3ccc4[nH]c(=O)n(C)c4c3)CC2)cn1 +535204,CCn1cc(C2CCN(C(=O)c3cc4c(cc3)[nH]c(=O)n4C)CC2)cn1,354.19245,[M+H]+,30.0,test,CCn1cc(C2CCN(C(=O)c3ccc4[nH]c(=O)n(C)c4c3)CC2)cn1 +535205,CCn1cc(C2CCN(C(=O)c3cc4c(cc3)[nH]c(=O)n4C)CC2)cn1,354.19245,[M+H]+,20.0,test,CCn1cc(C2CCN(C(=O)c3ccc4[nH]c(=O)n(C)c4c3)CC2)cn1 +535206,CC(C)c1cc(NC(=O)c2cc3c(cc2)n(C2CCCC2)c(=O)[nH]3)n[nH]1,354.19245,[M+H]+,20.0,test,CC(C)c1cc(NC(=O)c2ccc3c(c2)[nH]c(=O)n3C2CCCC2)n[nH]1 +535207,CC(C)c1cc(NC(=O)c2cc3c(cc2)n(C2CCCC2)c(=O)[nH]3)n[nH]1,354.19245,[M+H]+,20.0,test,CC(C)c1cc(NC(=O)c2ccc3c(c2)[nH]c(=O)n3C2CCCC2)n[nH]1 +535208,CC(C)c1cc(NC(=O)c2cc3c(cc2)n(C2CCCC2)c(=O)[nH]3)n[nH]1,354.19245,[M+H]+,60.0,test,CC(C)c1cc(NC(=O)c2ccc3c(c2)[nH]c(=O)n3C2CCCC2)n[nH]1 +535209,CC(C)c1cc(NC(=O)c2cc3c(cc2)n(C2CCCC2)c(=O)[nH]3)n[nH]1,354.19245,[M+H]+,20.0,test,CC(C)c1cc(NC(=O)c2ccc3c(c2)[nH]c(=O)n3C2CCCC2)n[nH]1 +535210,CC(C)c1cc(NC(=O)c2cc3c(cc2)n(C2CCCC2)c(=O)[nH]3)n[nH]1,354.19245,[M+H]+,45.0,test,CC(C)c1cc(NC(=O)c2ccc3c(c2)[nH]c(=O)n3C2CCCC2)n[nH]1 +535211,CC(C)c1cc(NC(=O)c2cc3c(cc2)n(C2CCCC2)c(=O)[nH]3)n[nH]1,354.19245,[M+H]+,60.0,test,CC(C)c1cc(NC(=O)c2ccc3c(c2)[nH]c(=O)n3C2CCCC2)n[nH]1 +535212,CC(C)c1cc(NC(=O)c2cc3c(cc2)n(C2CCCC2)c(=O)[nH]3)n[nH]1,354.19245,[M+H]+,20.0,test,CC(C)c1cc(NC(=O)c2ccc3c(c2)[nH]c(=O)n3C2CCCC2)n[nH]1 +535213,CC(C)c1cc(NC(=O)c2cc3c(cc2)n(C2CCCC2)c(=O)[nH]3)n[nH]1,354.19245,[M+H]+,45.0,test,CC(C)c1cc(NC(=O)c2ccc3c(c2)[nH]c(=O)n3C2CCCC2)n[nH]1 +535214,Cc1cc(C(=O)N2CCCC(n3ccnc3)C2)c2c(C(C)C)noc2n1,354.19245,[M+H]+,20.0,test,Cc1cc(C(=O)N2CCCC(n3ccnc3)C2)c2c(C(C)C)noc2n1 +535215,Cc1cc(C(=O)N2CCCC(n3ccnc3)C2)c2c(C(C)C)noc2n1,354.19245,[M+H]+,20.0,test,Cc1cc(C(=O)N2CCCC(n3ccnc3)C2)c2c(C(C)C)noc2n1 +535216,Cc1cc(C(=O)N2CCCC(n3ccnc3)C2)c2c(C(C)C)noc2n1,354.19245,[M+H]+,60.0,test,Cc1cc(C(=O)N2CCCC(n3ccnc3)C2)c2c(C(C)C)noc2n1 +535217,Cc1cc(C(=O)N2CCCC(n3ccnc3)C2)c2c(C(C)C)noc2n1,354.19245,[M+H]+,30.0,test,Cc1cc(C(=O)N2CCCC(n3ccnc3)C2)c2c(C(C)C)noc2n1 +535218,Cc1cc(C(=O)N2CCCC(n3ccnc3)C2)c2c(C(C)C)noc2n1,354.19245,[M+H]+,20.0,test,Cc1cc(C(=O)N2CCCC(n3ccnc3)C2)c2c(C(C)C)noc2n1 +535219,Cc1cc(C(=O)N2CCCC(n3ccnc3)C2)c2c(C(C)C)noc2n1,354.19245,[M+H]+,60.0,test,Cc1cc(C(=O)N2CCCC(n3ccnc3)C2)c2c(C(C)C)noc2n1 +535220,Cc1cc(C(=O)N2CCCC(n3ccnc3)C2)c2c(C(C)C)noc2n1,354.19245,[M+H]+,30.0,test,Cc1cc(C(=O)N2CCCC(n3ccnc3)C2)c2c(C(C)C)noc2n1 +535221,Cc1cc(C(=O)N2CCCC(n3ccnc3)C2)c2c(C(C)C)noc2n1,354.19245,[M+H]+,20.0,test,Cc1cc(C(=O)N2CCCC(n3ccnc3)C2)c2c(C(C)C)noc2n1 +535222,O=C(NC1CCN(C2CCCCC2)C1=O)c1cc(-c2ncc[nH]2)ncc1,354.19245,[M+H]+,20.0,test,O=C(NC1CCN(C2CCCCC2)C1=O)c1ccnc(-c2ncc[nH]2)c1 +535223,O=C(NC1CCN(C2CCCCC2)C1=O)c1cc(-c2ncc[nH]2)ncc1,354.19245,[M+H]+,20.0,test,O=C(NC1CCN(C2CCCCC2)C1=O)c1ccnc(-c2ncc[nH]2)c1 +535224,O=C(NC1CCN(C2CCCCC2)C1=O)c1cc(-c2ncc[nH]2)ncc1,354.19245,[M+H]+,60.0,test,O=C(NC1CCN(C2CCCCC2)C1=O)c1ccnc(-c2ncc[nH]2)c1 +535225,O=C(NC1CCN(C2CCCCC2)C1=O)c1cc(-c2ncc[nH]2)ncc1,354.19245,[M+H]+,20.0,test,O=C(NC1CCN(C2CCCCC2)C1=O)c1ccnc(-c2ncc[nH]2)c1 +535226,O=C(NC1CCN(C2CCCCC2)C1=O)c1cc(-c2ncc[nH]2)ncc1,354.19245,[M+H]+,45.0,test,O=C(NC1CCN(C2CCCCC2)C1=O)c1ccnc(-c2ncc[nH]2)c1 +535227,O=C(NC1CCN(C2CCCCC2)C1=O)c1cc(-c2ncc[nH]2)ncc1,354.19245,[M+H]+,60.0,test,O=C(NC1CCN(C2CCCCC2)C1=O)c1ccnc(-c2ncc[nH]2)c1 +535228,O=C(NC1CCN(C2CCCCC2)C1=O)c1cc(-c2ncc[nH]2)ncc1,354.19245,[M+H]+,20.0,test,O=C(NC1CCN(C2CCCCC2)C1=O)c1ccnc(-c2ncc[nH]2)c1 +535229,O=C(NC1CCN(C2CCCCC2)C1=O)c1cc(-c2ncc[nH]2)ncc1,354.19245,[M+H]+,45.0,test,O=C(NC1CCN(C2CCCCC2)C1=O)c1ccnc(-c2ncc[nH]2)c1 +535230,O=C(NC1CCCN(c2nnccc2)C1)[C@H]1CCO[C@@H]1c1cnccc1,354.19245,[M+H]+,20.0,test,O=C(NC1CCCN(c2cccnn2)C1)[C@H]1CCO[C@@H]1c1cccnc1 +535231,O=C(NC1CCCN(c2nnccc2)C1)[C@H]1CCO[C@@H]1c1cnccc1,354.19245,[M+H]+,20.0,test,O=C(NC1CCCN(c2cccnn2)C1)[C@H]1CCO[C@@H]1c1cccnc1 +535232,O=C(NC1CCCN(c2nnccc2)C1)[C@H]1CCO[C@@H]1c1cnccc1,354.19245,[M+H]+,60.0,test,O=C(NC1CCCN(c2cccnn2)C1)[C@H]1CCO[C@@H]1c1cccnc1 +535233,O=C(NC1CCCN(c2nnccc2)C1)[C@H]1CCO[C@@H]1c1cnccc1,354.19245,[M+H]+,20.0,test,O=C(NC1CCCN(c2cccnn2)C1)[C@H]1CCO[C@@H]1c1cccnc1 +535234,O=C(NC1CCCN(c2nnccc2)C1)[C@H]1CCO[C@@H]1c1cnccc1,354.19245,[M+H]+,45.0,test,O=C(NC1CCCN(c2cccnn2)C1)[C@H]1CCO[C@@H]1c1cccnc1 +535235,O=C(NC1CCCN(c2nnccc2)C1)[C@H]1CCO[C@@H]1c1cnccc1,354.19245,[M+H]+,60.0,test,O=C(NC1CCCN(c2cccnn2)C1)[C@H]1CCO[C@@H]1c1cccnc1 +535236,O=C(NC1CCCN(c2nnccc2)C1)[C@H]1CCO[C@@H]1c1cnccc1,354.19245,[M+H]+,20.0,test,O=C(NC1CCCN(c2cccnn2)C1)[C@H]1CCO[C@@H]1c1cccnc1 +535237,O=C(NC1CCCN(c2nnccc2)C1)[C@H]1CCO[C@@H]1c1cnccc1,354.19245,[M+H]+,45.0,test,O=C(NC1CCCN(c2cccnn2)C1)[C@H]1CCO[C@@H]1c1cccnc1 +535238,NC(=O)c1c(N)n(C2CCN(C(=O)C3(c4ccccc4)CC3)CC2)cn1,354.19245,[M+H]+,45.0,test,NC(=O)c1ncn(C2CCN(C(=O)C3(c4ccccc4)CC3)CC2)c1N +535239,NC(=O)c1c(N)n(C2CCN(C(=O)C3(c4ccccc4)CC3)CC2)cn1,354.19245,[M+H]+,45.0,test,NC(=O)c1ncn(C2CCN(C(=O)C3(c4ccccc4)CC3)CC2)c1N +535240,NC(=O)c1c(N)n(C2CCN(C(=O)C3(c4ccccc4)CC3)CC2)cn1,354.19245,[M+H]+,20.0,test,NC(=O)c1ncn(C2CCN(C(=O)C3(c4ccccc4)CC3)CC2)c1N +535241,NC(=O)c1c(N)n(C2CCN(C(=O)C3(c4ccccc4)CC3)CC2)cn1,354.19245,[M+H]+,60.0,test,NC(=O)c1ncn(C2CCN(C(=O)C3(c4ccccc4)CC3)CC2)c1N +535242,NC(=O)c1c(N)n(C2CCN(C(=O)C3(c4ccccc4)CC3)CC2)cn1,354.19245,[M+H]+,45.0,test,NC(=O)c1ncn(C2CCN(C(=O)C3(c4ccccc4)CC3)CC2)c1N +535243,CNC(=O)c1nnc(NC(=O)N2CCCC2(C)Cc2ccccc2)cc1,354.19245,[M+H]+,20.0,test,CNC(=O)c1ccc(NC(=O)N2CCCC2(C)Cc2ccccc2)nn1 +535244,CNC(=O)c1nnc(NC(=O)N2CCCC2(C)Cc2ccccc2)cc1,354.19245,[M+H]+,20.0,test,CNC(=O)c1ccc(NC(=O)N2CCCC2(C)Cc2ccccc2)nn1 +535245,CNC(=O)c1nnc(NC(=O)N2CCCC2(C)Cc2ccccc2)cc1,354.19245,[M+H]+,60.0,test,CNC(=O)c1ccc(NC(=O)N2CCCC2(C)Cc2ccccc2)nn1 +535246,CNC(=O)c1nnc(NC(=O)N2CCCC2(C)Cc2ccccc2)cc1,354.19245,[M+H]+,30.0,test,CNC(=O)c1ccc(NC(=O)N2CCCC2(C)Cc2ccccc2)nn1 +535247,CNC(=O)c1nnc(NC(=O)N2CCCC2(C)Cc2ccccc2)cc1,354.19245,[M+H]+,20.0,test,CNC(=O)c1ccc(NC(=O)N2CCCC2(C)Cc2ccccc2)nn1 +535248,CNC(=O)c1nnc(NC(=O)N2CCCC2(C)Cc2ccccc2)cc1,354.19245,[M+H]+,60.0,test,CNC(=O)c1ccc(NC(=O)N2CCCC2(C)Cc2ccccc2)nn1 +535249,CNC(=O)c1nnc(NC(=O)N2CCCC2(C)Cc2ccccc2)cc1,354.19245,[M+H]+,30.0,test,CNC(=O)c1ccc(NC(=O)N2CCCC2(C)Cc2ccccc2)nn1 +535250,CNC(=O)c1nnc(NC(=O)N2CCCC2(C)Cc2ccccc2)cc1,354.19245,[M+H]+,20.0,test,CNC(=O)c1ccc(NC(=O)N2CCCC2(C)Cc2ccccc2)nn1 +535251,CCn1nc(C)cc1C(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1,354.19245,[M+H]+,20.0,test,CCn1nc(C)cc1C(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1 +535252,CCn1nc(C)cc1C(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1,354.19245,[M+H]+,20.0,test,CCn1nc(C)cc1C(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1 +535253,CCn1nc(C)cc1C(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1,354.19245,[M+H]+,60.0,test,CCn1nc(C)cc1C(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1 +535254,CCn1nc(C)cc1C(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1,354.19245,[M+H]+,30.0,test,CCn1nc(C)cc1C(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1 +535255,CCn1nc(C)cc1C(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1,354.19245,[M+H]+,20.0,test,CCn1nc(C)cc1C(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1 +535256,CCn1nc(C)cc1C(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1,354.19245,[M+H]+,60.0,test,CCn1nc(C)cc1C(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1 +535257,CCn1nc(C)cc1C(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1,354.19245,[M+H]+,30.0,test,CCn1nc(C)cc1C(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1 +535258,CCn1nc(C)cc1C(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1,354.19245,[M+H]+,20.0,test,CCn1nc(C)cc1C(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1 +535259,CCOc1ncccc1C(=O)N(C)C1CN(c2cc3c(nn2)CCC3)C1,354.19245,[M+H]+,20.0,test,CCOc1ncccc1C(=O)N(C)C1CN(c2cc3c(nn2)CCC3)C1 +535260,CCOc1ncccc1C(=O)N(C)C1CN(c2cc3c(nn2)CCC3)C1,354.19245,[M+H]+,20.0,test,CCOc1ncccc1C(=O)N(C)C1CN(c2cc3c(nn2)CCC3)C1 +535261,CCOc1ncccc1C(=O)N(C)C1CN(c2cc3c(nn2)CCC3)C1,354.19245,[M+H]+,45.0,test,CCOc1ncccc1C(=O)N(C)C1CN(c2cc3c(nn2)CCC3)C1 +535262,CCOc1ncccc1C(=O)N(C)C1CN(c2cc3c(nn2)CCC3)C1,354.19245,[M+H]+,60.0,test,CCOc1ncccc1C(=O)N(C)C1CN(c2cc3c(nn2)CCC3)C1 +535263,CCOc1ncccc1C(=O)N(C)C1CN(c2cc3c(nn2)CCC3)C1,354.19245,[M+H]+,20.0,test,CCOc1ncccc1C(=O)N(C)C1CN(c2cc3c(nn2)CCC3)C1 +535264,CCOc1ncccc1C(=O)N(C)C1CN(c2cc3c(nn2)CCC3)C1,354.19245,[M+H]+,45.0,test,CCOc1ncccc1C(=O)N(C)C1CN(c2cc3c(nn2)CCC3)C1 +535265,CCOc1ncccc1C(=O)N(C)C1CN(c2cc3c(nn2)CCC3)C1,354.19245,[M+H]+,20.0,test,CCOc1ncccc1C(=O)N(C)C1CN(c2cc3c(nn2)CCC3)C1 +535266,CCOc1ncccc1C(=O)N(C)C1CN(c2cc3c(nn2)CCC3)C1,354.19245,[M+H]+,60.0,test,CCOc1ncccc1C(=O)N(C)C1CN(c2cc3c(nn2)CCC3)C1 +535267,Cc1ccc(Cc2noc(CN3CCCCC3c3nc(C)no3)n2)cc1,354.19245,[M+H]+,20.0,test,Cc1ccc(Cc2noc(CN3CCCCC3c3nc(C)no3)n2)cc1 +535268,Cc1ccc(Cc2noc(CN3CCCCC3c3nc(C)no3)n2)cc1,354.19245,[M+H]+,20.0,test,Cc1ccc(Cc2noc(CN3CCCCC3c3nc(C)no3)n2)cc1 +535269,Cc1ccc(Cc2noc(CN3CCCCC3c3nc(C)no3)n2)cc1,354.19245,[M+H]+,60.0,test,Cc1ccc(Cc2noc(CN3CCCCC3c3nc(C)no3)n2)cc1 +535270,Cc1ccc(Cc2noc(CN3CCCCC3c3nc(C)no3)n2)cc1,354.19245,[M+H]+,15.0,test,Cc1ccc(Cc2noc(CN3CCCCC3c3nc(C)no3)n2)cc1 +535271,Cc1ccc(Cc2noc(CN3CCCCC3c3nc(C)no3)n2)cc1,354.19245,[M+H]+,20.0,test,Cc1ccc(Cc2noc(CN3CCCCC3c3nc(C)no3)n2)cc1 +535272,Cc1ccc(Cc2noc(CN3CCCCC3c3nc(C)no3)n2)cc1,354.19245,[M+H]+,60.0,test,Cc1ccc(Cc2noc(CN3CCCCC3c3nc(C)no3)n2)cc1 +535273,Cc1ccc(Cc2noc(CN3CCCCC3c3nc(C)no3)n2)cc1,354.19245,[M+H]+,20.0,test,Cc1ccc(Cc2noc(CN3CCCCC3c3nc(C)no3)n2)cc1 +535274,Cc1ccc(Cc2noc(CN3CCCCC3c3nc(C)no3)n2)cc1,354.19245,[M+H]+,15.0,test,Cc1ccc(Cc2noc(CN3CCCCC3c3nc(C)no3)n2)cc1 +535275,COCC1CCN(C(=O)c2ccc3ccc(OC)cc3c2)CC1,314.17507,[M+H]+,20.0,test,COCC1CCN(C(=O)c2ccc3ccc(OC)cc3c2)CC1 +535276,COCC1CCN(C(=O)c2ccc3ccc(OC)cc3c2)CC1,314.17507,[M+H]+,20.0,test,COCC1CCN(C(=O)c2ccc3ccc(OC)cc3c2)CC1 +535277,COCC1CCN(C(=O)c2ccc3ccc(OC)cc3c2)CC1,314.17507,[M+H]+,60.0,test,COCC1CCN(C(=O)c2ccc3ccc(OC)cc3c2)CC1 +535278,COCC1CCN(C(=O)c2ccc3ccc(OC)cc3c2)CC1,314.17507,[M+H]+,30.0,test,COCC1CCN(C(=O)c2ccc3ccc(OC)cc3c2)CC1 +535279,COCC1CCN(C(=O)c2ccc3ccc(OC)cc3c2)CC1,314.17507,[M+H]+,20.0,test,COCC1CCN(C(=O)c2ccc3ccc(OC)cc3c2)CC1 +535280,COCC1CCN(C(=O)c2ccc3ccc(OC)cc3c2)CC1,314.17507,[M+H]+,60.0,test,COCC1CCN(C(=O)c2ccc3ccc(OC)cc3c2)CC1 +535281,COCC1CCN(C(=O)c2ccc3ccc(OC)cc3c2)CC1,314.17507,[M+H]+,30.0,test,COCC1CCN(C(=O)c2ccc3ccc(OC)cc3c2)CC1 +535282,COCC1CCN(C(=O)c2ccc3ccc(OC)cc3c2)CC1,314.17507,[M+H]+,20.0,test,COCC1CCN(C(=O)c2ccc3ccc(OC)cc3c2)CC1 +535283,CC(Nc1cc(Oc2ccccc2)ccc1)C1(O)CCOCC1,296.16451,[M+H-H2O]+,20.0,test,CC(Nc1cccc(Oc2ccccc2)c1)C1(O)CCOCC1 +535284,CC(Nc1cc(Oc2ccccc2)ccc1)C1(O)CCOCC1,296.16451,[M+H-H2O]+,20.0,test,CC(Nc1cccc(Oc2ccccc2)c1)C1(O)CCOCC1 +535285,CC(Nc1cc(Oc2ccccc2)ccc1)C1(O)CCOCC1,296.16451,[M+H-H2O]+,60.0,test,CC(Nc1cccc(Oc2ccccc2)c1)C1(O)CCOCC1 +535286,CC(Nc1cc(Oc2ccccc2)ccc1)C1(O)CCOCC1,296.16451,[M+H-H2O]+,20.0,test,CC(Nc1cccc(Oc2ccccc2)c1)C1(O)CCOCC1 +535287,CC(Nc1cc(Oc2ccccc2)ccc1)C1(O)CCOCC1,296.16451,[M+H-H2O]+,45.0,test,CC(Nc1cccc(Oc2ccccc2)c1)C1(O)CCOCC1 +535288,CC(Nc1cc(Oc2ccccc2)ccc1)C1(O)CCOCC1,314.17507,[M+H]+,20.0,test,CC(Nc1cccc(Oc2ccccc2)c1)C1(O)CCOCC1 +535289,CC(Nc1cc(Oc2ccccc2)ccc1)C1(O)CCOCC1,314.17507,[M+H]+,20.0,test,CC(Nc1cccc(Oc2ccccc2)c1)C1(O)CCOCC1 +535290,CC(Nc1cc(Oc2ccccc2)ccc1)C1(O)CCOCC1,314.17507,[M+H]+,60.0,test,CC(Nc1cccc(Oc2ccccc2)c1)C1(O)CCOCC1 +535291,CC(Nc1cc(Oc2ccccc2)ccc1)C1(O)CCOCC1,314.17507,[M+H]+,30.0,test,CC(Nc1cccc(Oc2ccccc2)c1)C1(O)CCOCC1 +535292,CC(Nc1cc(Oc2ccccc2)ccc1)C1(O)CCOCC1,314.17507,[M+H]+,20.0,test,CC(Nc1cccc(Oc2ccccc2)c1)C1(O)CCOCC1 +535293,CC(Nc1cc(Oc2ccccc2)ccc1)C1(O)CCOCC1,314.17507,[M+H]+,60.0,test,CC(Nc1cccc(Oc2ccccc2)c1)C1(O)CCOCC1 +535294,CC(Nc1cc(Oc2ccccc2)ccc1)C1(O)CCOCC1,314.17507,[M+H]+,30.0,test,CC(Nc1cccc(Oc2ccccc2)c1)C1(O)CCOCC1 +535295,CC(Nc1cc(Oc2ccccc2)ccc1)C1(O)CCOCC1,314.17507,[M+H]+,20.0,test,CC(Nc1cccc(Oc2ccccc2)c1)C1(O)CCOCC1 +535296,CCOc1ccccc1O[C@H](c1ccccc1)[C@H]1CNCCO1,314.17507,[M+H]+,20.0,test,CCOc1ccccc1O[C@H](c1ccccc1)[C@H]1CNCCO1 +535297,CCOc1ccccc1O[C@H](c1ccccc1)[C@H]1CNCCO1,314.17507,[M+H]+,20.0,test,CCOc1ccccc1O[C@H](c1ccccc1)[C@H]1CNCCO1 +535298,CCOc1ccccc1O[C@H](c1ccccc1)[C@H]1CNCCO1,314.17507,[M+H]+,60.0,test,CCOc1ccccc1O[C@H](c1ccccc1)[C@H]1CNCCO1 +535299,CCOc1ccccc1O[C@H](c1ccccc1)[C@H]1CNCCO1,314.17507,[M+H]+,15.0,test,CCOc1ccccc1O[C@H](c1ccccc1)[C@H]1CNCCO1 +535300,CCOc1ccccc1O[C@H](c1ccccc1)[C@H]1CNCCO1,314.17507,[M+H]+,20.0,test,CCOc1ccccc1O[C@H](c1ccccc1)[C@H]1CNCCO1 +535301,CCOc1ccccc1O[C@H](c1ccccc1)[C@H]1CNCCO1,314.17507,[M+H]+,60.0,test,CCOc1ccccc1O[C@H](c1ccccc1)[C@H]1CNCCO1 +535302,CCOc1ccccc1O[C@H](c1ccccc1)[C@H]1CNCCO1,314.17507,[M+H]+,15.0,test,CCOc1ccccc1O[C@H](c1ccccc1)[C@H]1CNCCO1 +535303,CCOc1ccccc1O[C@H](c1ccccc1)[C@H]1CNCCO1,314.17507,[M+H]+,20.0,test,CCOc1ccccc1O[C@H](c1ccccc1)[C@H]1CNCCO1 +535304,COC(=O)N1CC[C@@H]2[C@H]1CCC[C@@]2(O)C#Cc1cccc(C)c1,296.16451,[M+H-H2O]+,20.0,test,COC(=O)N1CC[C@@H]2[C@H]1CCC[C@@]2(O)C#Cc1cccc(C)c1 +535305,COC(=O)N1CC[C@@H]2[C@H]1CCC[C@@]2(O)C#Cc1cccc(C)c1,296.16451,[M+H-H2O]+,20.0,test,COC(=O)N1CC[C@@H]2[C@H]1CCC[C@@]2(O)C#Cc1cccc(C)c1 +535306,COC(=O)N1CC[C@@H]2[C@H]1CCC[C@@]2(O)C#Cc1cccc(C)c1,296.16451,[M+H-H2O]+,60.0,test,COC(=O)N1CC[C@@H]2[C@H]1CCC[C@@]2(O)C#Cc1cccc(C)c1 +535307,COC(=O)N1CC[C@@H]2[C@H]1CCC[C@@]2(O)C#Cc1cccc(C)c1,296.16451,[M+H-H2O]+,30.0,test,COC(=O)N1CC[C@@H]2[C@H]1CCC[C@@]2(O)C#Cc1cccc(C)c1 +535308,COC(=O)N1CC[C@@H]2[C@H]1CCC[C@@]2(O)C#Cc1cccc(C)c1,296.16451,[M+H-H2O]+,20.0,test,COC(=O)N1CC[C@@H]2[C@H]1CCC[C@@]2(O)C#Cc1cccc(C)c1 +535309,COc1c(OC)cc2c(c1)CCN(C)[C@@H]2Cc1ccc(O)cc1,314.17507,[M+H]+,20.0,test,COc1cc2c(cc1OC)[C@@H](Cc1ccc(O)cc1)N(C)CC2 +535310,COc1c(OC)cc2c(c1)CCN(C)[C@@H]2Cc1ccc(O)cc1,314.17507,[M+H]+,20.0,test,COc1cc2c(cc1OC)[C@@H](Cc1ccc(O)cc1)N(C)CC2 +535311,COc1c(OC)cc2c(c1)CCN(C)[C@@H]2Cc1ccc(O)cc1,314.17507,[M+H]+,60.0,test,COc1cc2c(cc1OC)[C@@H](Cc1ccc(O)cc1)N(C)CC2 +535312,COc1c(OC)cc2c(c1)CCN(C)[C@@H]2Cc1ccc(O)cc1,314.17507,[M+H]+,30.0,test,COc1cc2c(cc1OC)[C@@H](Cc1ccc(O)cc1)N(C)CC2 +535313,COc1c(OC)cc2c(c1)CCN(C)[C@@H]2Cc1ccc(O)cc1,314.17507,[M+H]+,20.0,test,COc1cc2c(cc1OC)[C@@H](Cc1ccc(O)cc1)N(C)CC2 +535314,COc1c(OC)cc2c(c1)CCN(C)[C@@H]2Cc1ccc(O)cc1,314.17507,[M+H]+,60.0,test,COc1cc2c(cc1OC)[C@@H](Cc1ccc(O)cc1)N(C)CC2 +535315,COc1c(OC)cc2c(c1)CCN(C)[C@@H]2Cc1ccc(O)cc1,314.17507,[M+H]+,30.0,test,COc1cc2c(cc1OC)[C@@H](Cc1ccc(O)cc1)N(C)CC2 +535316,COc1c(OC)cc2c(c1)CCN(C)[C@@H]2Cc1ccc(O)cc1,314.17507,[M+H]+,20.0,test,COc1cc2c(cc1OC)[C@@H](Cc1ccc(O)cc1)N(C)CC2 +535317,CCOc1ccccc1O[C@H](c1ccccc1)[C@H]1CNCCO1,314.17507,[M+H]+,20.0,test,CCOc1ccccc1O[C@H](c1ccccc1)[C@H]1CNCCO1 +535318,CCOc1ccccc1O[C@H](c1ccccc1)[C@H]1CNCCO1,314.17507,[M+H]+,20.0,test,CCOc1ccccc1O[C@H](c1ccccc1)[C@H]1CNCCO1 +535319,CCOc1ccccc1O[C@H](c1ccccc1)[C@H]1CNCCO1,314.17507,[M+H]+,60.0,test,CCOc1ccccc1O[C@H](c1ccccc1)[C@H]1CNCCO1 +535320,CCOc1ccccc1O[C@H](c1ccccc1)[C@H]1CNCCO1,314.17507,[M+H]+,15.0,test,CCOc1ccccc1O[C@H](c1ccccc1)[C@H]1CNCCO1 +535321,CCOc1ccccc1O[C@H](c1ccccc1)[C@H]1CNCCO1,314.17507,[M+H]+,20.0,test,CCOc1ccccc1O[C@H](c1ccccc1)[C@H]1CNCCO1 +535322,CCOc1ccccc1O[C@H](c1ccccc1)[C@H]1CNCCO1,314.17507,[M+H]+,60.0,test,CCOc1ccccc1O[C@H](c1ccccc1)[C@H]1CNCCO1 +535323,CCOc1ccccc1O[C@H](c1ccccc1)[C@H]1CNCCO1,314.17507,[M+H]+,15.0,test,CCOc1ccccc1O[C@H](c1ccccc1)[C@H]1CNCCO1 +535324,CCOc1ccccc1O[C@H](c1ccccc1)[C@H]1CNCCO1,314.17507,[M+H]+,20.0,test,CCOc1ccccc1O[C@H](c1ccccc1)[C@H]1CNCCO1 +535325,COc1ccc(CCC(=O)NCC(C)(O)c2ccccc2)cc1,358.166,[M+FA]-,20.0,test,COc1ccc(CCC(=O)NCC(C)(O)c2ccccc2)cc1 +535326,COc1ccc(CCC(=O)NCC(C)(O)c2ccccc2)cc1,358.166,[M+FA]-,20.0,test,COc1ccc(CCC(=O)NCC(C)(O)c2ccccc2)cc1 +535327,COc1ccc(CCC(=O)NCC(C)(O)c2ccccc2)cc1,358.166,[M+FA]-,60.0,test,COc1ccc(CCC(=O)NCC(C)(O)c2ccccc2)cc1 +535328,COc1ccc(CCC(=O)NCC(C)(O)c2ccccc2)cc1,358.166,[M+FA]-,15.0,test,COc1ccc(CCC(=O)NCC(C)(O)c2ccccc2)cc1 +535329,COc1ccc(CCC(=O)NCC(C)(O)c2ccccc2)cc1,358.166,[M+FA]-,20.0,test,COc1ccc(CCC(=O)NCC(C)(O)c2ccccc2)cc1 +535330,CCOCCOc1ccc(C(=O)NCCc2ccccc2)cc1,314.17507,[M+H]+,20.0,test,CCOCCOc1ccc(C(=O)NCCc2ccccc2)cc1 +535331,CCOCCOc1ccc(C(=O)NCCc2ccccc2)cc1,314.17507,[M+H]+,20.0,test,CCOCCOc1ccc(C(=O)NCCc2ccccc2)cc1 +535332,CCOCCOc1ccc(C(=O)NCCc2ccccc2)cc1,314.17507,[M+H]+,60.0,test,CCOCCOc1ccc(C(=O)NCCc2ccccc2)cc1 +535333,CCOCCOc1ccc(C(=O)NCCc2ccccc2)cc1,314.17507,[M+H]+,30.0,test,CCOCCOc1ccc(C(=O)NCCc2ccccc2)cc1 +535334,CCOCCOc1ccc(C(=O)NCCc2ccccc2)cc1,314.17507,[M+H]+,20.0,test,CCOCCOc1ccc(C(=O)NCCc2ccccc2)cc1 +535335,CCOCCOc1ccc(C(=O)NCCc2ccccc2)cc1,314.17507,[M+H]+,20.0,test,CCOCCOc1ccc(C(=O)NCCc2ccccc2)cc1 +535336,CCOCCOc1ccc(C(=O)NCCc2ccccc2)cc1,314.17507,[M+H]+,30.0,test,CCOCCOc1ccc(C(=O)NCCc2ccccc2)cc1 +535337,CCOCCOc1ccc(C(=O)NCCc2ccccc2)cc1,314.17507,[M+H]+,60.0,test,CCOCCOc1ccc(C(=O)NCCc2ccccc2)cc1 +535338,CC(C)(C)C(=O)Nc1ccccc1OCCOc1ccccc1,314.17507,[M+H]+,20.0,test,CC(C)(C)C(=O)Nc1ccccc1OCCOc1ccccc1 +535339,CC(C)(C)C(=O)Nc1ccccc1OCCOc1ccccc1,314.17507,[M+H]+,20.0,test,CC(C)(C)C(=O)Nc1ccccc1OCCOc1ccccc1 +535340,CC(C)(C)C(=O)Nc1ccccc1OCCOc1ccccc1,314.17507,[M+H]+,60.0,test,CC(C)(C)C(=O)Nc1ccccc1OCCOc1ccccc1 +535341,CC(C)(C)C(=O)Nc1ccccc1OCCOc1ccccc1,314.17507,[M+H]+,30.0,test,CC(C)(C)C(=O)Nc1ccccc1OCCOc1ccccc1 +535342,CC(C)(C)C(=O)Nc1ccccc1OCCOc1ccccc1,314.17507,[M+H]+,20.0,test,CC(C)(C)C(=O)Nc1ccccc1OCCOc1ccccc1 +535343,CC(C)(C)C(=O)Nc1ccccc1OCCOc1ccccc1,314.17507,[M+H]+,20.0,test,CC(C)(C)C(=O)Nc1ccccc1OCCOc1ccccc1 +535344,CC(C)(C)C(=O)Nc1ccccc1OCCOc1ccccc1,314.17507,[M+H]+,30.0,test,CC(C)(C)C(=O)Nc1ccccc1OCCOc1ccccc1 +535345,COc1ccc(CCC(=O)NCC(C)(O)c2ccccc2)cc1,296.16451,[M+H-H2O]+,20.0,test,COc1ccc(CCC(=O)NCC(C)(O)c2ccccc2)cc1 +535346,COc1ccc(CCC(=O)NCC(C)(O)c2ccccc2)cc1,296.16451,[M+H-H2O]+,20.0,test,COc1ccc(CCC(=O)NCC(C)(O)c2ccccc2)cc1 +535347,COc1ccc(CCC(=O)NCC(C)(O)c2ccccc2)cc1,296.16451,[M+H-H2O]+,60.0,test,COc1ccc(CCC(=O)NCC(C)(O)c2ccccc2)cc1 +535348,COc1ccc(CCC(=O)NCC(C)(O)c2ccccc2)cc1,296.16451,[M+H-H2O]+,30.0,test,COc1ccc(CCC(=O)NCC(C)(O)c2ccccc2)cc1 +535349,COc1ccc(CCC(=O)NCC(C)(O)c2ccccc2)cc1,296.16451,[M+H-H2O]+,20.0,test,COc1ccc(CCC(=O)NCC(C)(O)c2ccccc2)cc1 +535350,COc1ccc(CCC(=O)NCC(C)(O)c2ccccc2)cc1,314.17507,[M+H]+,20.0,test,COc1ccc(CCC(=O)NCC(C)(O)c2ccccc2)cc1 +535351,COc1ccc(CCC(=O)NCC(C)(O)c2ccccc2)cc1,314.17507,[M+H]+,20.0,test,COc1ccc(CCC(=O)NCC(C)(O)c2ccccc2)cc1 +535352,COc1ccc(CCC(=O)NCC(C)(O)c2ccccc2)cc1,314.17507,[M+H]+,60.0,test,COc1ccc(CCC(=O)NCC(C)(O)c2ccccc2)cc1 +535353,COc1ccc(CCC(=O)NCC(C)(O)c2ccccc2)cc1,314.17507,[M+H]+,30.0,test,COc1ccc(CCC(=O)NCC(C)(O)c2ccccc2)cc1 +535354,COc1ccc(CCC(=O)NCC(C)(O)c2ccccc2)cc1,314.17507,[M+H]+,20.0,test,COc1ccc(CCC(=O)NCC(C)(O)c2ccccc2)cc1 +535355,CC(C)c1ccc(OCC(=O)NCCOc2ccccc2)cc1,314.17507,[M+H]+,20.0,test,CC(C)c1ccc(OCC(=O)NCCOc2ccccc2)cc1 +535356,CC(C)c1ccc(OCC(=O)NCCOc2ccccc2)cc1,314.17507,[M+H]+,20.0,test,CC(C)c1ccc(OCC(=O)NCCOc2ccccc2)cc1 +535357,CC(C)c1ccc(OCC(=O)NCCOc2ccccc2)cc1,314.17507,[M+H]+,15.0,test,CC(C)c1ccc(OCC(=O)NCCOc2ccccc2)cc1 +535358,CC(C)c1ccc(OCC(=O)NCCOc2ccccc2)cc1,314.17507,[M+H]+,60.0,test,CC(C)c1ccc(OCC(=O)NCCOc2ccccc2)cc1 +535359,CC(C)c1ccc(OCC(=O)NCCOc2ccccc2)cc1,314.17507,[M+H]+,30.0,test,CC(C)c1ccc(OCC(=O)NCCOc2ccccc2)cc1 +535360,CC(C)c1ccc(OCC(=O)NCCOc2ccccc2)cc1,314.17507,[M+H]+,20.0,test,CC(C)c1ccc(OCC(=O)NCCOc2ccccc2)cc1 +535361,CC(C)c1ccc(OCC(=O)NCCOc2ccccc2)cc1,314.17507,[M+H]+,20.0,test,CC(C)c1ccc(OCC(=O)NCCOc2ccccc2)cc1 +535362,CC(C)c1ccc(OCC(=O)NCCOc2ccccc2)cc1,314.17507,[M+H]+,60.0,test,CC(C)c1ccc(OCC(=O)NCCOc2ccccc2)cc1 +535363,COc1ccc(C(O)(c2ccc(OC)cc2)[C@@H]2CCCN2)cc1,296.16451,[M+H-H2O]+,20.0,test,COc1ccc(C(O)(c2ccc(OC)cc2)[C@@H]2CCCN2)cc1 +535364,COc1ccc(C(O)(c2ccc(OC)cc2)[C@@H]2CCCN2)cc1,296.16451,[M+H-H2O]+,20.0,test,COc1ccc(C(O)(c2ccc(OC)cc2)[C@@H]2CCCN2)cc1 +535365,COc1ccc(C(O)(c2ccc(OC)cc2)[C@@H]2CCCN2)cc1,296.16451,[M+H-H2O]+,60.0,test,COc1ccc(C(O)(c2ccc(OC)cc2)[C@@H]2CCCN2)cc1 +535366,COc1ccc(C(O)(c2ccc(OC)cc2)[C@@H]2CCCN2)cc1,296.16451,[M+H-H2O]+,30.0,test,COc1ccc(C(O)(c2ccc(OC)cc2)[C@@H]2CCCN2)cc1 +535367,COc1ccc(C(O)(c2ccc(OC)cc2)[C@@H]2CCCN2)cc1,296.16451,[M+H-H2O]+,20.0,test,COc1ccc(C(O)(c2ccc(OC)cc2)[C@@H]2CCCN2)cc1 +535368,COc1ccc(C(O)(c2ccc(OC)cc2)[C@@H]2CCCN2)cc1,296.16451,[M+H-H2O]+,20.0,test,COc1ccc(C(O)(c2ccc(OC)cc2)[C@@H]2CCCN2)cc1 +535369,COc1ccc(C(O)(c2ccc(OC)cc2)[C@@H]2CCCN2)cc1,296.16451,[M+H-H2O]+,30.0,test,COc1ccc(C(O)(c2ccc(OC)cc2)[C@@H]2CCCN2)cc1 +535370,COc1ccc(C(O)(c2ccc(OC)cc2)[C@@H]2CCCN2)cc1,296.16451,[M+H-H2O]+,60.0,test,COc1ccc(C(O)(c2ccc(OC)cc2)[C@@H]2CCCN2)cc1 +535371,COc1ccc(C(O)(c2ccc(OC)cc2)[C@@H]2CCCN2)cc1,314.17507,[M+H]+,20.0,test,COc1ccc(C(O)(c2ccc(OC)cc2)[C@@H]2CCCN2)cc1 +535372,COc1ccc(C(O)(c2ccc(OC)cc2)[C@@H]2CCCN2)cc1,314.17507,[M+H]+,20.0,test,COc1ccc(C(O)(c2ccc(OC)cc2)[C@@H]2CCCN2)cc1 +535373,COc1ccc(C(O)(c2ccc(OC)cc2)[C@@H]2CCCN2)cc1,314.17507,[M+H]+,60.0,test,COc1ccc(C(O)(c2ccc(OC)cc2)[C@@H]2CCCN2)cc1 +535374,COc1ccc(C(O)(c2ccc(OC)cc2)[C@@H]2CCCN2)cc1,314.17507,[M+H]+,15.0,test,COc1ccc(C(O)(c2ccc(OC)cc2)[C@@H]2CCCN2)cc1 +535375,COc1ccc(C(O)(c2ccc(OC)cc2)[C@@H]2CCCN2)cc1,314.17507,[M+H]+,20.0,test,COc1ccc(C(O)(c2ccc(OC)cc2)[C@@H]2CCCN2)cc1 +535376,COc1ccc2cc(C(C)C(=O)NCC3CCCO3)ccc2c1,314.17507,[M+H]+,20.0,test,COc1ccc2cc(C(C)C(=O)NCC3CCCO3)ccc2c1 +535377,COc1ccc2cc(C(C)C(=O)NCC3CCCO3)ccc2c1,314.17507,[M+H]+,20.0,test,COc1ccc2cc(C(C)C(=O)NCC3CCCO3)ccc2c1 +535378,COc1ccc2cc(C(C)C(=O)NCC3CCCO3)ccc2c1,314.17507,[M+H]+,60.0,test,COc1ccc2cc(C(C)C(=O)NCC3CCCO3)ccc2c1 +535379,COc1ccc2cc(C(C)C(=O)NCC3CCCO3)ccc2c1,314.17507,[M+H]+,30.0,test,COc1ccc2cc(C(C)C(=O)NCC3CCCO3)ccc2c1 +535380,COc1ccc2cc(C(C)C(=O)NCC3CCCO3)ccc2c1,314.17507,[M+H]+,20.0,test,COc1ccc2cc(C(C)C(=O)NCC3CCCO3)ccc2c1 +535381,COc1ccc2cc(C(C)C(=O)NCC3CCCO3)ccc2c1,314.17507,[M+H]+,60.0,test,COc1ccc2cc(C(C)C(=O)NCC3CCCO3)ccc2c1 +535382,COc1ccc2cc(C(C)C(=O)NCC3CCCO3)ccc2c1,314.17507,[M+H]+,30.0,test,COc1ccc2cc(C(C)C(=O)NCC3CCCO3)ccc2c1 +535383,COc1ccc2cc(C(C)C(=O)NCC3CCCO3)ccc2c1,314.17507,[M+H]+,20.0,test,COc1ccc2cc(C(C)C(=O)NCC3CCCO3)ccc2c1 +535384,COc1ccccc1OCCCC(=O)Nc1ccc(C)c(C)c1,314.17507,[M+H]+,20.0,test,COc1ccccc1OCCCC(=O)Nc1ccc(C)c(C)c1 +535385,COc1ccccc1OCCCC(=O)Nc1ccc(C)c(C)c1,314.17507,[M+H]+,20.0,test,COc1ccccc1OCCCC(=O)Nc1ccc(C)c(C)c1 +535386,COc1ccccc1OCCCC(=O)Nc1ccc(C)c(C)c1,314.17507,[M+H]+,15.0,test,COc1ccccc1OCCCC(=O)Nc1ccc(C)c(C)c1 +535387,COc1ccccc1OCCCC(=O)Nc1ccc(C)c(C)c1,314.17507,[M+H]+,60.0,test,COc1ccccc1OCCCC(=O)Nc1ccc(C)c(C)c1 +535388,COc1ccccc1OCCCC(=O)Nc1ccc(C)c(C)c1,314.17507,[M+H]+,30.0,test,COc1ccccc1OCCCC(=O)Nc1ccc(C)c(C)c1 +535389,COc1ccccc1OCCCC(=O)Nc1ccc(C)c(C)c1,314.17507,[M+H]+,20.0,test,COc1ccccc1OCCCC(=O)Nc1ccc(C)c(C)c1 +535390,COc1ccccc1OCCCC(=O)Nc1ccc(C)c(C)c1,314.17507,[M+H]+,60.0,test,COc1ccccc1OCCCC(=O)Nc1ccc(C)c(C)c1 +535391,COc1ccccc1OCCCC(=O)Nc1ccc(C)c(C)c1,314.17507,[M+H]+,20.0,test,COc1ccccc1OCCCC(=O)Nc1ccc(C)c(C)c1 +535392,COc1ccccc1OCCCC(=O)Nc1ccc(C)c(C)c1,314.17507,[M+H]+,30.0,test,COc1ccccc1OCCCC(=O)Nc1ccc(C)c(C)c1 +535393,COc1ccccc1OCCCC(=O)Nc1ccc(C)c(C)c1,336.15701,[M+Na]+,20.0,test,COc1ccccc1OCCCC(=O)Nc1ccc(C)c(C)c1 +535394,COc1ccccc1OCCCC(=O)Nc1ccc(C)c(C)c1,336.15701,[M+Na]+,20.0,test,COc1ccccc1OCCCC(=O)Nc1ccc(C)c(C)c1 +535395,COc1ccccc1OCCCC(=O)Nc1ccc(C)c(C)c1,336.15701,[M+Na]+,60.0,test,COc1ccccc1OCCCC(=O)Nc1ccc(C)c(C)c1 +535396,COc1ccccc1OCCCC(=O)Nc1ccc(C)c(C)c1,336.15701,[M+Na]+,30.0,test,COc1ccccc1OCCCC(=O)Nc1ccc(C)c(C)c1 +535397,COc1ccccc1OCCCC(=O)Nc1ccc(C)c(C)c1,336.15701,[M+Na]+,20.0,test,COc1ccccc1OCCCC(=O)Nc1ccc(C)c(C)c1 +535398,COc1cccc(OCC(O)CN2CCc3ccccc3C2)c1,314.17507,[M+H]+,20.0,test,COc1cccc(OCC(O)CN2CCc3ccccc3C2)c1 +535399,COc1cccc(OCC(O)CN2CCc3ccccc3C2)c1,314.17507,[M+H]+,20.0,test,COc1cccc(OCC(O)CN2CCc3ccccc3C2)c1 +535400,COc1cccc(OCC(O)CN2CCc3ccccc3C2)c1,314.17507,[M+H]+,45.0,test,COc1cccc(OCC(O)CN2CCc3ccccc3C2)c1 +535401,COc1cccc(OCC(O)CN2CCc3ccccc3C2)c1,314.17507,[M+H]+,60.0,test,COc1cccc(OCC(O)CN2CCc3ccccc3C2)c1 +535402,COc1cccc(OCC(O)CN2CCc3ccccc3C2)c1,314.17507,[M+H]+,20.0,test,COc1cccc(OCC(O)CN2CCc3ccccc3C2)c1 +535403,COc1cccc(OCC(O)CN2CCc3ccccc3C2)c1,314.17507,[M+H]+,20.0,test,COc1cccc(OCC(O)CN2CCc3ccccc3C2)c1 +535404,COc1cccc(OCC(O)CN2CCc3ccccc3C2)c1,314.17507,[M+H]+,45.0,test,COc1cccc(OCC(O)CN2CCc3ccccc3C2)c1 +535405,COc1cccc(OCC(O)CN2CCc3ccccc3C2)c1,314.17507,[M+H]+,60.0,test,COc1cccc(OCC(O)CN2CCc3ccccc3C2)c1 +535406,CCOc1ccc(CC(=O)NCc2ccccc2)cc1OCC,314.17507,[M+H]+,20.0,test,CCOc1ccc(CC(=O)NCc2ccccc2)cc1OCC +535407,CCOc1ccc(CC(=O)NCc2ccccc2)cc1OCC,314.17507,[M+H]+,20.0,test,CCOc1ccc(CC(=O)NCc2ccccc2)cc1OCC +535408,CCOc1ccc(CC(=O)NCc2ccccc2)cc1OCC,314.17507,[M+H]+,60.0,test,CCOc1ccc(CC(=O)NCc2ccccc2)cc1OCC +535409,CCOc1ccc(CC(=O)NCc2ccccc2)cc1OCC,314.17507,[M+H]+,30.0,test,CCOc1ccc(CC(=O)NCc2ccccc2)cc1OCC +535410,CCOc1ccc(CC(=O)NCc2ccccc2)cc1OCC,314.17507,[M+H]+,20.0,test,CCOc1ccc(CC(=O)NCc2ccccc2)cc1OCC +535411,CCOc1ccc(CC(=O)NCc2ccccc2)cc1OCC,314.17507,[M+H]+,60.0,test,CCOc1ccc(CC(=O)NCc2ccccc2)cc1OCC +535412,CCOc1ccc(CC(=O)NCc2ccccc2)cc1OCC,314.17507,[M+H]+,30.0,test,CCOc1ccc(CC(=O)NCc2ccccc2)cc1OCC +535413,CCOc1ccc(CC(=O)NCc2ccccc2)cc1OCC,314.17507,[M+H]+,20.0,test,CCOc1ccc(CC(=O)NCc2ccccc2)cc1OCC +535414,O=C(COc1ccc(C2CCCCC2)cc1)NCc1ccco1,314.17507,[M+H]+,20.0,test,O=C(COc1ccc(C2CCCCC2)cc1)NCc1ccco1 +535415,O=C(COc1ccc(C2CCCCC2)cc1)NCc1ccco1,314.17507,[M+H]+,20.0,test,O=C(COc1ccc(C2CCCCC2)cc1)NCc1ccco1 +535416,O=C(COc1ccc(C2CCCCC2)cc1)NCc1ccco1,314.17507,[M+H]+,15.0,test,O=C(COc1ccc(C2CCCCC2)cc1)NCc1ccco1 +535417,O=C(COc1ccc(C2CCCCC2)cc1)NCc1ccco1,314.17507,[M+H]+,60.0,test,O=C(COc1ccc(C2CCCCC2)cc1)NCc1ccco1 +535418,O=C(COc1ccc(C2CCCCC2)cc1)NCc1ccco1,314.17507,[M+H]+,20.0,test,O=C(COc1ccc(C2CCCCC2)cc1)NCc1ccco1 +535419,O=C(COc1ccc(C2CCCCC2)cc1)NCc1ccco1,314.17507,[M+H]+,45.0,test,O=C(COc1ccc(C2CCCCC2)cc1)NCc1ccco1 +535420,O=C(COc1ccc(C2CCCCC2)cc1)NCc1ccco1,314.17507,[M+H]+,20.0,test,O=C(COc1ccc(C2CCCCC2)cc1)NCc1ccco1 +535421,O=C(COc1ccc(C2CCCCC2)cc1)NCc1ccco1,314.17507,[M+H]+,60.0,test,O=C(COc1ccc(C2CCCCC2)cc1)NCc1ccco1 +535422,CCN(CC)C(=O)c1ccccc1OCCOc1ccccc1,314.17507,[M+H]+,20.0,test,CCN(CC)C(=O)c1ccccc1OCCOc1ccccc1 +535423,CCN(CC)C(=O)c1ccccc1OCCOc1ccccc1,314.17507,[M+H]+,20.0,test,CCN(CC)C(=O)c1ccccc1OCCOc1ccccc1 +535424,CCN(CC)C(=O)c1ccccc1OCCOc1ccccc1,314.17507,[M+H]+,60.0,test,CCN(CC)C(=O)c1ccccc1OCCOc1ccccc1 +535425,CCN(CC)C(=O)c1ccccc1OCCOc1ccccc1,314.17507,[M+H]+,30.0,test,CCN(CC)C(=O)c1ccccc1OCCOc1ccccc1 +535426,CCN(CC)C(=O)c1ccccc1OCCOc1ccccc1,314.17507,[M+H]+,20.0,test,CCN(CC)C(=O)c1ccccc1OCCOc1ccccc1 +535427,CCN(CC)C(=O)c1ccccc1OCCOc1ccccc1,314.17507,[M+H]+,60.0,test,CCN(CC)C(=O)c1ccccc1OCCOc1ccccc1 +535428,CCN(CC)C(=O)c1ccccc1OCCOc1ccccc1,314.17507,[M+H]+,30.0,test,CCN(CC)C(=O)c1ccccc1OCCOc1ccccc1 +535429,CCN(CC)C(=O)c1ccccc1OCCOc1ccccc1,314.17507,[M+H]+,20.0,test,CCN(CC)C(=O)c1ccccc1OCCOc1ccccc1 +535430,CCN(CC)C(=O)c1ccccc1OCCOc1ccccc1,336.15701,[M+Na]+,45.0,test,CCN(CC)C(=O)c1ccccc1OCCOc1ccccc1 +535431,CCN(CC)C(=O)c1ccccc1OCCOc1ccccc1,336.15701,[M+Na]+,45.0,test,CCN(CC)C(=O)c1ccccc1OCCOc1ccccc1 +535432,CCN(CC)C(=O)c1ccccc1OCCOc1ccccc1,336.15701,[M+Na]+,45.0,test,CCN(CC)C(=O)c1ccccc1OCCOc1ccccc1 +535433,CCN(CC)C(=O)c1ccccc1OCCOc1ccccc1,336.15701,[M+Na]+,20.0,test,CCN(CC)C(=O)c1ccccc1OCCOc1ccccc1 +535434,CCN(CC)C(=O)c1ccccc1OCCOc1ccccc1,336.15701,[M+Na]+,60.0,test,CCN(CC)C(=O)c1ccccc1OCCOc1ccccc1 +535435,CC(C)(C)S(=O)(=O)C1CCN(C(=O)c2cc3ccccc3cc2)C1,346.14714,[M+H]+,20.0,test,CC(C)(C)S(=O)(=O)C1CCN(C(=O)c2ccc3ccccc3c2)C1 +535436,CC(C)(C)S(=O)(=O)C1CCN(C(=O)c2cc3ccccc3cc2)C1,346.14714,[M+H]+,20.0,test,CC(C)(C)S(=O)(=O)C1CCN(C(=O)c2ccc3ccccc3c2)C1 +535437,CC(C)(C)S(=O)(=O)C1CCN(C(=O)c2cc3ccccc3cc2)C1,346.14714,[M+H]+,60.0,test,CC(C)(C)S(=O)(=O)C1CCN(C(=O)c2ccc3ccccc3c2)C1 +535438,CC(C)(C)S(=O)(=O)C1CCN(C(=O)c2cc3ccccc3cc2)C1,346.14714,[M+H]+,30.0,test,CC(C)(C)S(=O)(=O)C1CCN(C(=O)c2ccc3ccccc3c2)C1 +535439,CC(C)(C)S(=O)(=O)C1CCN(C(=O)c2cc3ccccc3cc2)C1,346.14714,[M+H]+,20.0,test,CC(C)(C)S(=O)(=O)C1CCN(C(=O)c2ccc3ccccc3c2)C1 +535440,CCOc1ccc(CC(=O)NCC(O)(c2cccs2)C2CC2)cc1,390.13807,[M+FA]-,20.0,test,CCOc1ccc(CC(=O)NCC(O)(c2cccs2)C2CC2)cc1 +535441,CCOc1ccc(CC(=O)NCC(O)(c2cccs2)C2CC2)cc1,390.13807,[M+FA]-,20.0,test,CCOc1ccc(CC(=O)NCC(O)(c2cccs2)C2CC2)cc1 +535442,CCOc1ccc(CC(=O)NCC(O)(c2cccs2)C2CC2)cc1,390.13807,[M+FA]-,60.0,test,CCOc1ccc(CC(=O)NCC(O)(c2cccs2)C2CC2)cc1 +535443,CCOc1ccc(CC(=O)NCC(O)(c2cccs2)C2CC2)cc1,390.13807,[M+FA]-,15.0,test,CCOc1ccc(CC(=O)NCC(O)(c2cccs2)C2CC2)cc1 +535444,CCOc1ccc(CC(=O)NCC(O)(c2cccs2)C2CC2)cc1,390.13807,[M+FA]-,20.0,test,CCOc1ccc(CC(=O)NCC(O)(c2cccs2)C2CC2)cc1 +535445,CC(O)(CNC(=O)C1(c2ccccc2)CCOCC1)c1cccs1,344.13259,[M-H]-,20.0,test,CC(O)(CNC(=O)C1(c2ccccc2)CCOCC1)c1cccs1 +535446,CC(O)(CNC(=O)C1(c2ccccc2)CCOCC1)c1cccs1,344.13259,[M-H]-,20.0,test,CC(O)(CNC(=O)C1(c2ccccc2)CCOCC1)c1cccs1 +535447,CC(O)(CNC(=O)C1(c2ccccc2)CCOCC1)c1cccs1,344.13259,[M-H]-,60.0,test,CC(O)(CNC(=O)C1(c2ccccc2)CCOCC1)c1cccs1 +535448,CC(O)(CNC(=O)C1(c2ccccc2)CCOCC1)c1cccs1,344.13259,[M-H]-,30.0,test,CC(O)(CNC(=O)C1(c2ccccc2)CCOCC1)c1cccs1 +535449,CC(O)(CNC(=O)C1(c2ccccc2)CCOCC1)c1cccs1,344.13259,[M-H]-,20.0,test,CC(O)(CNC(=O)C1(c2ccccc2)CCOCC1)c1cccs1 +535450,CC(O)(CNC(=O)C1(c2ccccc2)CCOCC1)c1cccs1,344.13259,[M-H]-,30.0,test,CC(O)(CNC(=O)C1(c2ccccc2)CCOCC1)c1cccs1 +535451,CC(O)(CNC(=O)C1(c2ccccc2)CCOCC1)c1cccs1,344.13259,[M-H]-,20.0,test,CC(O)(CNC(=O)C1(c2ccccc2)CCOCC1)c1cccs1 +535452,CC(O)(CNC(=O)C1(c2ccccc2)CCOCC1)c1cccs1,344.13259,[M-H]-,60.0,test,CC(O)(CNC(=O)C1(c2ccccc2)CCOCC1)c1cccs1 +535453,CC(O)(CNC(=O)C1(c2ccccc2)CCOCC1)c1cccs1,390.13807,[M+FA]-,20.0,test,CC(O)(CNC(=O)C1(c2ccccc2)CCOCC1)c1cccs1 +535454,CC(O)(CNC(=O)C1(c2ccccc2)CCOCC1)c1cccs1,390.13807,[M+FA]-,20.0,test,CC(O)(CNC(=O)C1(c2ccccc2)CCOCC1)c1cccs1 +535455,CC(O)(CNC(=O)C1(c2ccccc2)CCOCC1)c1cccs1,390.13807,[M+FA]-,60.0,test,CC(O)(CNC(=O)C1(c2ccccc2)CCOCC1)c1cccs1 +535456,CC(O)(CNC(=O)C1(c2ccccc2)CCOCC1)c1cccs1,390.13807,[M+FA]-,15.0,test,CC(O)(CNC(=O)C1(c2ccccc2)CCOCC1)c1cccs1 +535457,CC(O)(CNC(=O)C1(c2ccccc2)CCOCC1)c1cccs1,390.13807,[M+FA]-,20.0,test,CC(O)(CNC(=O)C1(c2ccccc2)CCOCC1)c1cccs1 +535458,CC(O)(CNC(=O)C1(c2ccccc2)CCOCC1)c1cccs1,390.13807,[M+FA]-,20.0,test,CC(O)(CNC(=O)C1(c2ccccc2)CCOCC1)c1cccs1 +535459,CC(O)(CNC(=O)C1(c2ccccc2)CCOCC1)c1cccs1,390.13807,[M+FA]-,15.0,test,CC(O)(CNC(=O)C1(c2ccccc2)CCOCC1)c1cccs1 +535460,CC(O)(CNC(=O)C1(c2ccccc2)CCOCC1)c1cccs1,390.13807,[M+FA]-,60.0,test,CC(O)(CNC(=O)C1(c2ccccc2)CCOCC1)c1cccs1 +535461,CCOc1ccc(CC(=O)NCC(O)(c2cccs2)C2CC2)cc1,328.13658,[M+H-H2O]+,20.0,test,CCOc1ccc(CC(=O)NCC(O)(c2cccs2)C2CC2)cc1 +535462,CCOc1ccc(CC(=O)NCC(O)(c2cccs2)C2CC2)cc1,328.13658,[M+H-H2O]+,20.0,test,CCOc1ccc(CC(=O)NCC(O)(c2cccs2)C2CC2)cc1 +535463,CCOc1ccc(CC(=O)NCC(O)(c2cccs2)C2CC2)cc1,328.13658,[M+H-H2O]+,60.0,test,CCOc1ccc(CC(=O)NCC(O)(c2cccs2)C2CC2)cc1 +535464,CCOc1ccc(CC(=O)NCC(O)(c2cccs2)C2CC2)cc1,328.13658,[M+H-H2O]+,15.0,test,CCOc1ccc(CC(=O)NCC(O)(c2cccs2)C2CC2)cc1 +535465,CCOc1ccc(CC(=O)NCC(O)(c2cccs2)C2CC2)cc1,328.13658,[M+H-H2O]+,20.0,test,CCOc1ccc(CC(=O)NCC(O)(c2cccs2)C2CC2)cc1 +535466,CCOc1ccc(CC(=O)NCC(O)(c2cccs2)C2CC2)cc1,328.13658,[M+H-H2O]+,20.0,test,CCOc1ccc(CC(=O)NCC(O)(c2cccs2)C2CC2)cc1 +535467,CCOc1ccc(CC(=O)NCC(O)(c2cccs2)C2CC2)cc1,328.13658,[M+H-H2O]+,15.0,test,CCOc1ccc(CC(=O)NCC(O)(c2cccs2)C2CC2)cc1 +535468,CCOc1ccc(CC(=O)NCC(O)(c2cccs2)C2CC2)cc1,328.13658,[M+H-H2O]+,60.0,test,CCOc1ccc(CC(=O)NCC(O)(c2cccs2)C2CC2)cc1 +535469,CC(O)(CNC(=O)C1(c2ccccc2)CCOCC1)c1cccs1,328.13658,[M+H-H2O]+,20.0,test,CC(O)(CNC(=O)C1(c2ccccc2)CCOCC1)c1cccs1 +535470,CC(O)(CNC(=O)C1(c2ccccc2)CCOCC1)c1cccs1,328.13658,[M+H-H2O]+,20.0,test,CC(O)(CNC(=O)C1(c2ccccc2)CCOCC1)c1cccs1 +535471,CC(O)(CNC(=O)C1(c2ccccc2)CCOCC1)c1cccs1,328.13658,[M+H-H2O]+,60.0,test,CC(O)(CNC(=O)C1(c2ccccc2)CCOCC1)c1cccs1 +535472,CC(O)(CNC(=O)C1(c2ccccc2)CCOCC1)c1cccs1,328.13658,[M+H-H2O]+,30.0,test,CC(O)(CNC(=O)C1(c2ccccc2)CCOCC1)c1cccs1 +535473,CC(O)(CNC(=O)C1(c2ccccc2)CCOCC1)c1cccs1,328.13658,[M+H-H2O]+,20.0,test,CC(O)(CNC(=O)C1(c2ccccc2)CCOCC1)c1cccs1 +535474,Cc1ccccc1OCC(=O)NCC1(c2ccsc2)CCOCC1,346.14714,[M+H]+,20.0,test,Cc1ccccc1OCC(=O)NCC1(c2ccsc2)CCOCC1 +535475,Cc1ccccc1OCC(=O)NCC1(c2ccsc2)CCOCC1,346.14714,[M+H]+,20.0,test,Cc1ccccc1OCC(=O)NCC1(c2ccsc2)CCOCC1 +535476,Cc1ccccc1OCC(=O)NCC1(c2ccsc2)CCOCC1,346.14714,[M+H]+,60.0,test,Cc1ccccc1OCC(=O)NCC1(c2ccsc2)CCOCC1 +535477,Cc1ccccc1OCC(=O)NCC1(c2ccsc2)CCOCC1,346.14714,[M+H]+,30.0,test,Cc1ccccc1OCC(=O)NCC1(c2ccsc2)CCOCC1 +535478,Cc1ccccc1OCC(=O)NCC1(c2ccsc2)CCOCC1,346.14714,[M+H]+,20.0,test,Cc1ccccc1OCC(=O)NCC1(c2ccsc2)CCOCC1 +535479,CC(Oc1ccccc1)C(=O)NCC1(c2cccs2)CCOCC1,346.14714,[M+H]+,20.0,test,CC(Oc1ccccc1)C(=O)NCC1(c2cccs2)CCOCC1 +535480,CC(Oc1ccccc1)C(=O)NCC1(c2cccs2)CCOCC1,346.14714,[M+H]+,20.0,test,CC(Oc1ccccc1)C(=O)NCC1(c2cccs2)CCOCC1 +535481,CC(Oc1ccccc1)C(=O)NCC1(c2cccs2)CCOCC1,346.14714,[M+H]+,60.0,test,CC(Oc1ccccc1)C(=O)NCC1(c2cccs2)CCOCC1 +535482,CC(Oc1ccccc1)C(=O)NCC1(c2cccs2)CCOCC1,346.14714,[M+H]+,30.0,test,CC(Oc1ccccc1)C(=O)NCC1(c2cccs2)CCOCC1 +535483,CC(Oc1ccccc1)C(=O)NCC1(c2cccs2)CCOCC1,346.14714,[M+H]+,20.0,test,CC(Oc1ccccc1)C(=O)NCC1(c2cccs2)CCOCC1 +535484,CC(Oc1ccccc1)C(=O)NCC1(c2cccs2)CCOCC1,346.14714,[M+H]+,20.0,test,CC(Oc1ccccc1)C(=O)NCC1(c2cccs2)CCOCC1 +535485,CC(Oc1ccccc1)C(=O)NCC1(c2cccs2)CCOCC1,346.14714,[M+H]+,30.0,test,CC(Oc1ccccc1)C(=O)NCC1(c2cccs2)CCOCC1 +535486,CC(Oc1ccccc1)C(=O)NCC1(c2cccs2)CCOCC1,346.14714,[M+H]+,60.0,test,CC(Oc1ccccc1)C(=O)NCC1(c2cccs2)CCOCC1 +535487,CC(C)(C)S(=O)(=O)C1CCN(C(=O)c2ccc3ccccc3c2)C1,346.14714,[M+H]+,20.0,test,CC(C)(C)S(=O)(=O)C1CCN(C(=O)c2ccc3ccccc3c2)C1 +535488,CC(C)(C)S(=O)(=O)C1CCN(C(=O)c2ccc3ccccc3c2)C1,346.14714,[M+H]+,20.0,test,CC(C)(C)S(=O)(=O)C1CCN(C(=O)c2ccc3ccccc3c2)C1 +535489,CC(C)(C)S(=O)(=O)C1CCN(C(=O)c2ccc3ccccc3c2)C1,346.14714,[M+H]+,60.0,test,CC(C)(C)S(=O)(=O)C1CCN(C(=O)c2ccc3ccccc3c2)C1 +535490,CC(C)(C)S(=O)(=O)C1CCN(C(=O)c2ccc3ccccc3c2)C1,346.14714,[M+H]+,30.0,test,CC(C)(C)S(=O)(=O)C1CCN(C(=O)c2ccc3ccccc3c2)C1 +535491,CC(C)(C)S(=O)(=O)C1CCN(C(=O)c2ccc3ccccc3c2)C1,346.14714,[M+H]+,20.0,test,CC(C)(C)S(=O)(=O)C1CCN(C(=O)c2ccc3ccccc3c2)C1 +535492,NC(N)=NCCC[C@H](NC(=O)C1CCCC1)C(=O)COc1c(F)c(F)cc(F)c1F,467.14785,[M+Cl]-,20.0,test,NC(N)=NCCC[C@H](NC(=O)C1CCCC1)C(=O)COc1c(F)c(F)cc(F)c1F +535493,NC(N)=NCCC[C@H](NC(=O)C1CCCC1)C(=O)COc1c(F)c(F)cc(F)c1F,467.14785,[M+Cl]-,20.0,test,NC(N)=NCCC[C@H](NC(=O)C1CCCC1)C(=O)COc1c(F)c(F)cc(F)c1F +535494,NC(N)=NCCC[C@H](NC(=O)C1CCCC1)C(=O)COc1c(F)c(F)cc(F)c1F,467.14785,[M+Cl]-,15.0,test,NC(N)=NCCC[C@H](NC(=O)C1CCCC1)C(=O)COc1c(F)c(F)cc(F)c1F +535495,NC(N)=NCCC[C@H](NC(=O)C1CCCC1)C(=O)COc1c(F)c(F)cc(F)c1F,477.17666,[M+FA]-,20.0,test,NC(N)=NCCC[C@H](NC(=O)C1CCCC1)C(=O)COc1c(F)c(F)cc(F)c1F +535496,NC(N)=NCCC[C@H](NC(=O)C1CCCC1)C(=O)COc1c(F)c(F)cc(F)c1F,477.17666,[M+FA]-,20.0,test,NC(N)=NCCC[C@H](NC(=O)C1CCCC1)C(=O)COc1c(F)c(F)cc(F)c1F +535497,NC(N)=NCCC[C@H](NC(=O)C1CCCC1)C(=O)COc1c(F)c(F)cc(F)c1F,477.17666,[M+FA]-,60.0,test,NC(N)=NCCC[C@H](NC(=O)C1CCCC1)C(=O)COc1c(F)c(F)cc(F)c1F +535498,NC(N)=NCCC[C@H](NC(=O)C1CCCC1)C(=O)COc1c(F)c(F)cc(F)c1F,477.17666,[M+FA]-,15.0,test,NC(N)=NCCC[C@H](NC(=O)C1CCCC1)C(=O)COc1c(F)c(F)cc(F)c1F +535499,NC(N)=NCCC[C@H](NC(=O)C1CCCC1)C(=O)COc1c(F)c(F)cc(F)c1F,477.17666,[M+FA]-,20.0,test,NC(N)=NCCC[C@H](NC(=O)C1CCCC1)C(=O)COc1c(F)c(F)cc(F)c1F +535500,NC(N)=NCCC[C@H](NC(=O)C1CCCC1)C(=O)COc1c(F)c(F)cc(F)c1F,433.18573,[M+H]+,20.0,test,NC(N)=NCCC[C@H](NC(=O)C1CCCC1)C(=O)COc1c(F)c(F)cc(F)c1F +535501,NC(N)=NCCC[C@H](NC(=O)C1CCCC1)C(=O)COc1c(F)c(F)cc(F)c1F,433.18573,[M+H]+,20.0,test,NC(N)=NCCC[C@H](NC(=O)C1CCCC1)C(=O)COc1c(F)c(F)cc(F)c1F +535502,NC(N)=NCCC[C@H](NC(=O)C1CCCC1)C(=O)COc1c(F)c(F)cc(F)c1F,433.18573,[M+H]+,60.0,test,NC(N)=NCCC[C@H](NC(=O)C1CCCC1)C(=O)COc1c(F)c(F)cc(F)c1F +535503,NC(N)=NCCC[C@H](NC(=O)C1CCCC1)C(=O)COc1c(F)c(F)cc(F)c1F,433.18573,[M+H]+,30.0,test,NC(N)=NCCC[C@H](NC(=O)C1CCCC1)C(=O)COc1c(F)c(F)cc(F)c1F +535504,NC(N)=NCCC[C@H](NC(=O)C1CCCC1)C(=O)COc1c(F)c(F)cc(F)c1F,433.18573,[M+H]+,20.0,test,NC(N)=NCCC[C@H](NC(=O)C1CCCC1)C(=O)COc1c(F)c(F)cc(F)c1F +535505,NC(N)=NCCC[C@H](NC(=O)C1CCCC1)C(=O)COc1c(F)c(F)cc(F)c1F,433.18573,[M+H]+,60.0,test,NC(N)=NCCC[C@H](NC(=O)C1CCCC1)C(=O)COc1c(F)c(F)cc(F)c1F +535506,NC(N)=NCCC[C@H](NC(=O)C1CCCC1)C(=O)COc1c(F)c(F)cc(F)c1F,433.18573,[M+H]+,30.0,test,NC(N)=NCCC[C@H](NC(=O)C1CCCC1)C(=O)COc1c(F)c(F)cc(F)c1F +535507,NC(N)=NCCC[C@H](NC(=O)C1CCCC1)C(=O)COc1c(F)c(F)cc(F)c1F,433.18573,[M+H]+,20.0,test,NC(N)=NCCC[C@H](NC(=O)C1CCCC1)C(=O)COc1c(F)c(F)cc(F)c1F +535508,O=c1c2ccc(F)cc2ncn1CC1CCN(C2CCCC2)CC1,330.19762,[M+H]+,20.0,test,O=c1c2ccc(F)cc2ncn1CC1CCN(C2CCCC2)CC1 +535509,O=c1c2ccc(F)cc2ncn1CC1CCN(C2CCCC2)CC1,330.19762,[M+H]+,20.0,test,O=c1c2ccc(F)cc2ncn1CC1CCN(C2CCCC2)CC1 +535510,O=c1c2ccc(F)cc2ncn1CC1CCN(C2CCCC2)CC1,330.19762,[M+H]+,60.0,test,O=c1c2ccc(F)cc2ncn1CC1CCN(C2CCCC2)CC1 +535511,O=c1c2ccc(F)cc2ncn1CC1CCN(C2CCCC2)CC1,330.19762,[M+H]+,15.0,test,O=c1c2ccc(F)cc2ncn1CC1CCN(C2CCCC2)CC1 +535512,O=c1c2ccc(F)cc2ncn1CC1CCN(C2CCCC2)CC1,330.19762,[M+H]+,20.0,test,O=c1c2ccc(F)cc2ncn1CC1CCN(C2CCCC2)CC1 +535513,O=c1c2ccc(F)cc2ncn1CC1CCN(C2CCCC2)CC1,330.19762,[M+H]+,45.0,test,O=c1c2ccc(F)cc2ncn1CC1CCN(C2CCCC2)CC1 +535514,O=c1c2ccc(F)cc2ncn1CC1CCN(C2CCCC2)CC1,330.19762,[M+H]+,60.0,test,O=c1c2ccc(F)cc2ncn1CC1CCN(C2CCCC2)CC1 +535515,O=c1c2ccc(F)cc2ncn1CC1CCN(C2CCCC2)CC1,330.19762,[M+H]+,20.0,test,O=c1c2ccc(F)cc2ncn1CC1CCN(C2CCCC2)CC1 +535516,Cn1cc(-c2ccc(F)cc2)cc1C(=O)NCCN1CCCCC1,330.19762,[M+H]+,20.0,test,Cn1cc(-c2ccc(F)cc2)cc1C(=O)NCCN1CCCCC1 +535517,Cn1cc(-c2ccc(F)cc2)cc1C(=O)NCCN1CCCCC1,330.19762,[M+H]+,20.0,test,Cn1cc(-c2ccc(F)cc2)cc1C(=O)NCCN1CCCCC1 +535518,Cn1cc(-c2ccc(F)cc2)cc1C(=O)NCCN1CCCCC1,330.19762,[M+H]+,60.0,test,Cn1cc(-c2ccc(F)cc2)cc1C(=O)NCCN1CCCCC1 +535519,Cn1cc(-c2ccc(F)cc2)cc1C(=O)NCCN1CCCCC1,330.19762,[M+H]+,30.0,test,Cn1cc(-c2ccc(F)cc2)cc1C(=O)NCCN1CCCCC1 +535520,Cn1cc(-c2ccc(F)cc2)cc1C(=O)NCCN1CCCCC1,330.19762,[M+H]+,20.0,test,Cn1cc(-c2ccc(F)cc2)cc1C(=O)NCCN1CCCCC1 +535521,Cn1cc(-c2ccc(F)cc2)cc1C(=O)NCCN1CCCCC1,330.19762,[M+H]+,30.0,test,Cn1cc(-c2ccc(F)cc2)cc1C(=O)NCCN1CCCCC1 +535522,Cn1cc(-c2ccc(F)cc2)cc1C(=O)NCCN1CCCCC1,330.19762,[M+H]+,60.0,test,Cn1cc(-c2ccc(F)cc2)cc1C(=O)NCCN1CCCCC1 +535523,Cn1cc(-c2ccc(F)cc2)cc1C(=O)NCCN1CCCCC1,330.19762,[M+H]+,20.0,test,Cn1cc(-c2ccc(F)cc2)cc1C(=O)NCCN1CCCCC1 +535524,CCCN1CCN(C(=O)Cc2cccn2-c2ccc(F)cc2)CC1,330.19762,[M+H]+,20.0,test,CCCN1CCN(C(=O)Cc2cccn2-c2ccc(F)cc2)CC1 +535525,CCCN1CCN(C(=O)Cc2cccn2-c2ccc(F)cc2)CC1,330.19762,[M+H]+,20.0,test,CCCN1CCN(C(=O)Cc2cccn2-c2ccc(F)cc2)CC1 +535526,CCCN1CCN(C(=O)Cc2cccn2-c2ccc(F)cc2)CC1,330.19762,[M+H]+,60.0,test,CCCN1CCN(C(=O)Cc2cccn2-c2ccc(F)cc2)CC1 +535527,CCCN1CCN(C(=O)Cc2cccn2-c2ccc(F)cc2)CC1,330.19762,[M+H]+,30.0,test,CCCN1CCN(C(=O)Cc2cccn2-c2ccc(F)cc2)CC1 +535528,CCCN1CCN(C(=O)Cc2cccn2-c2ccc(F)cc2)CC1,330.19762,[M+H]+,20.0,test,CCCN1CCN(C(=O)Cc2cccn2-c2ccc(F)cc2)CC1 +535529,CCCN1CCN(C(=O)Cc2cccn2-c2ccc(F)cc2)CC1,330.19762,[M+H]+,30.0,test,CCCN1CCN(C(=O)Cc2cccn2-c2ccc(F)cc2)CC1 +535530,CCCN1CCN(C(=O)Cc2cccn2-c2ccc(F)cc2)CC1,330.19762,[M+H]+,60.0,test,CCCN1CCN(C(=O)Cc2cccn2-c2ccc(F)cc2)CC1 +535531,CCCN1CCN(C(=O)Cc2cccn2-c2ccc(F)cc2)CC1,330.19762,[M+H]+,20.0,test,CCCN1CCN(C(=O)Cc2cccn2-c2ccc(F)cc2)CC1 +535532,CC1(C)CCCCC1NCc1csc(-c2cc(C(=O)O)ccc2)n1,343.14857,[M-H]-,20.0,test,CC1(C)CCCCC1NCc1csc(-c2cccc(C(=O)O)c2)n1 +535533,CC1(C)CCCCC1NCc1csc(-c2cc(C(=O)O)ccc2)n1,343.14857,[M-H]-,20.0,test,CC1(C)CCCCC1NCc1csc(-c2cccc(C(=O)O)c2)n1 +535534,CC1(C)CCCCC1NCc1csc(-c2cc(C(=O)O)ccc2)n1,343.14857,[M-H]-,60.0,test,CC1(C)CCCCC1NCc1csc(-c2cccc(C(=O)O)c2)n1 +535535,CC1(C)CCCCC1NCc1csc(-c2cc(C(=O)O)ccc2)n1,343.14857,[M-H]-,20.0,test,CC1(C)CCCCC1NCc1csc(-c2cccc(C(=O)O)c2)n1 +535536,CC1(C)CCCCC1NCc1csc(-c2cc(C(=O)O)ccc2)n1,343.14857,[M-H]-,45.0,test,CC1(C)CCCCC1NCc1csc(-c2cccc(C(=O)O)c2)n1 +535537,CC1(C)CCCCC1NCc1csc(-c2cc(C(=O)O)ccc2)n1,345.16312,[M+H]+,20.0,test,CC1(C)CCCCC1NCc1csc(-c2cccc(C(=O)O)c2)n1 +535538,CC1(C)CCCCC1NCc1csc(-c2cc(C(=O)O)ccc2)n1,345.16312,[M+H]+,20.0,test,CC1(C)CCCCC1NCc1csc(-c2cccc(C(=O)O)c2)n1 +535539,CC1(C)CCCCC1NCc1csc(-c2cc(C(=O)O)ccc2)n1,345.16312,[M+H]+,60.0,test,CC1(C)CCCCC1NCc1csc(-c2cccc(C(=O)O)c2)n1 +535540,CC1(C)CCCCC1NCc1csc(-c2cc(C(=O)O)ccc2)n1,345.16312,[M+H]+,30.0,test,CC1(C)CCCCC1NCc1csc(-c2cccc(C(=O)O)c2)n1 +535541,CC1(C)CCCCC1NCc1csc(-c2cc(C(=O)O)ccc2)n1,345.16312,[M+H]+,20.0,test,CC1(C)CCCCC1NCc1csc(-c2cccc(C(=O)O)c2)n1 +535542,CC(C)OCCCNC(=S)Nc1ccc(Oc2ccccc2)cc1,343.14857,[M-H]-,20.0,test,CC(C)OCCCNC(=S)Nc1ccc(Oc2ccccc2)cc1 +535543,CC(C)OCCCNC(=S)Nc1ccc(Oc2ccccc2)cc1,343.14857,[M-H]-,20.0,test,CC(C)OCCCNC(=S)Nc1ccc(Oc2ccccc2)cc1 +535544,CC(C)OCCCNC(=S)Nc1ccc(Oc2ccccc2)cc1,343.14857,[M-H]-,60.0,test,CC(C)OCCCNC(=S)Nc1ccc(Oc2ccccc2)cc1 +535545,CC(C)OCCCNC(=S)Nc1ccc(Oc2ccccc2)cc1,343.14857,[M-H]-,30.0,test,CC(C)OCCCNC(=S)Nc1ccc(Oc2ccccc2)cc1 +535546,CC(C)OCCCNC(=S)Nc1ccc(Oc2ccccc2)cc1,343.14857,[M-H]-,20.0,test,CC(C)OCCCNC(=S)Nc1ccc(Oc2ccccc2)cc1 +535547,CC(C)OCCCNC(=S)Nc1ccc(Oc2ccccc2)cc1,343.14857,[M-H]-,60.0,test,CC(C)OCCCNC(=S)Nc1ccc(Oc2ccccc2)cc1 +535548,CC(C)OCCCNC(=S)Nc1ccc(Oc2ccccc2)cc1,343.14857,[M-H]-,20.0,test,CC(C)OCCCNC(=S)Nc1ccc(Oc2ccccc2)cc1 +535549,CC(C)OCCCNC(=S)Nc1ccc(Oc2ccccc2)cc1,343.14857,[M-H]-,30.0,test,CC(C)OCCCNC(=S)Nc1ccc(Oc2ccccc2)cc1 +535550,CC(C)OCCCNC(=S)Nc1ccc(Oc2ccccc2)cc1,379.12525,[M+Cl]-,20.0,test,CC(C)OCCCNC(=S)Nc1ccc(Oc2ccccc2)cc1 +535551,CC(C)OCCCNC(=S)Nc1ccc(Oc2ccccc2)cc1,379.12525,[M+Cl]-,20.0,test,CC(C)OCCCNC(=S)Nc1ccc(Oc2ccccc2)cc1 +535552,CC(C)OCCCNC(=S)Nc1ccc(Oc2ccccc2)cc1,379.12525,[M+Cl]-,60.0,test,CC(C)OCCCNC(=S)Nc1ccc(Oc2ccccc2)cc1 +535553,CC(C)OCCCNC(=S)Nc1ccc(Oc2ccccc2)cc1,379.12525,[M+Cl]-,15.0,test,CC(C)OCCCNC(=S)Nc1ccc(Oc2ccccc2)cc1 +535554,CC(C)OCCCNC(=S)Nc1ccc(Oc2ccccc2)cc1,379.12525,[M+Cl]-,20.0,test,CC(C)OCCCNC(=S)Nc1ccc(Oc2ccccc2)cc1 +535555,CC(C)OCCCNC(=S)Nc1ccc(Oc2ccccc2)cc1,379.12525,[M+Cl]-,15.0,test,CC(C)OCCCNC(=S)Nc1ccc(Oc2ccccc2)cc1 +535556,CC(C)OCCCNC(=S)Nc1ccc(Oc2ccccc2)cc1,379.12525,[M+Cl]-,20.0,test,CC(C)OCCCNC(=S)Nc1ccc(Oc2ccccc2)cc1 +535557,CC(C)OCCCNC(=S)Nc1ccc(Oc2ccccc2)cc1,379.12525,[M+Cl]-,60.0,test,CC(C)OCCCNC(=S)Nc1ccc(Oc2ccccc2)cc1 +535558,CC(C)OCCCNC(=S)Nc1ccc(Oc2ccccc2)cc1,389.15405,[M+FA]-,20.0,test,CC(C)OCCCNC(=S)Nc1ccc(Oc2ccccc2)cc1 +535559,CC(C)OCCCNC(=S)Nc1ccc(Oc2ccccc2)cc1,389.15405,[M+FA]-,20.0,test,CC(C)OCCCNC(=S)Nc1ccc(Oc2ccccc2)cc1 +535560,CC(C)OCCCNC(=S)Nc1ccc(Oc2ccccc2)cc1,389.15405,[M+FA]-,60.0,test,CC(C)OCCCNC(=S)Nc1ccc(Oc2ccccc2)cc1 +535561,CC(C)OCCCNC(=S)Nc1ccc(Oc2ccccc2)cc1,389.15405,[M+FA]-,15.0,test,CC(C)OCCCNC(=S)Nc1ccc(Oc2ccccc2)cc1 +535562,CC(C)OCCCNC(=S)Nc1ccc(Oc2ccccc2)cc1,389.15405,[M+FA]-,20.0,test,CC(C)OCCCNC(=S)Nc1ccc(Oc2ccccc2)cc1 +535563,CC(C)OCCCNC(=S)Nc1ccc(Oc2ccccc2)cc1,389.15405,[M+FA]-,15.0,test,CC(C)OCCCNC(=S)Nc1ccc(Oc2ccccc2)cc1 +535564,CC(C)OCCCNC(=S)Nc1ccc(Oc2ccccc2)cc1,389.15405,[M+FA]-,20.0,test,CC(C)OCCCNC(=S)Nc1ccc(Oc2ccccc2)cc1 +535565,CC(C)OCCCNC(=S)Nc1ccc(Oc2ccccc2)cc1,389.15405,[M+FA]-,60.0,test,CC(C)OCCCNC(=S)Nc1ccc(Oc2ccccc2)cc1 +535566,Cc1ccsc1/C=N/NC(=O)c1cc(C(C)C)cc(C(C)C)c1O,343.14857,[M-H]-,45.0,test,Cc1ccsc1/C=N/NC(=O)c1cc(C(C)C)cc(C(C)C)c1O +535567,Cc1ccsc1/C=N/NC(=O)c1cc(C(C)C)cc(C(C)C)c1O,343.14857,[M-H]-,45.0,test,Cc1ccsc1/C=N/NC(=O)c1cc(C(C)C)cc(C(C)C)c1O +535568,Cc1ccsc1/C=N/NC(=O)c1cc(C(C)C)cc(C(C)C)c1O,343.14857,[M-H]-,45.0,test,Cc1ccsc1/C=N/NC(=O)c1cc(C(C)C)cc(C(C)C)c1O +535569,Cc1ccsc1/C=N/NC(=O)c1cc(C(C)C)cc(C(C)C)c1O,343.14857,[M-H]-,60.0,test,Cc1ccsc1/C=N/NC(=O)c1cc(C(C)C)cc(C(C)C)c1O +535570,CC(C)OCCCNC(=S)Nc1ccc(Oc2ccccc2)cc1,345.16312,[M+H]+,20.0,test,CC(C)OCCCNC(=S)Nc1ccc(Oc2ccccc2)cc1 +535571,CC(C)OCCCNC(=S)Nc1ccc(Oc2ccccc2)cc1,345.16312,[M+H]+,20.0,test,CC(C)OCCCNC(=S)Nc1ccc(Oc2ccccc2)cc1 +535572,CC(C)OCCCNC(=S)Nc1ccc(Oc2ccccc2)cc1,345.16312,[M+H]+,60.0,test,CC(C)OCCCNC(=S)Nc1ccc(Oc2ccccc2)cc1 +535573,CC(C)OCCCNC(=S)Nc1ccc(Oc2ccccc2)cc1,345.16312,[M+H]+,30.0,test,CC(C)OCCCNC(=S)Nc1ccc(Oc2ccccc2)cc1 +535574,CC(C)OCCCNC(=S)Nc1ccc(Oc2ccccc2)cc1,345.16312,[M+H]+,20.0,test,CC(C)OCCCNC(=S)Nc1ccc(Oc2ccccc2)cc1 +535575,CC(C)OCCCNC(=S)Nc1ccc(Oc2ccccc2)cc1,345.16312,[M+H]+,20.0,test,CC(C)OCCCNC(=S)Nc1ccc(Oc2ccccc2)cc1 +535576,CC(C)OCCCNC(=S)Nc1ccc(Oc2ccccc2)cc1,345.16312,[M+H]+,30.0,test,CC(C)OCCCNC(=S)Nc1ccc(Oc2ccccc2)cc1 +535577,CC(C)OCCCNC(=S)Nc1ccc(Oc2ccccc2)cc1,345.16312,[M+H]+,60.0,test,CC(C)OCCCNC(=S)Nc1ccc(Oc2ccccc2)cc1 +535578,CCn1ccc2sc(C)c(C(=O)NCCC3=CCCCC3)c2c1=O,345.16312,[M+H]+,20.0,test,CCn1ccc2sc(C)c(C(=O)NCCC3=CCCCC3)c2c1=O +535579,CCn1ccc2sc(C)c(C(=O)NCCC3=CCCCC3)c2c1=O,345.16312,[M+H]+,20.0,test,CCn1ccc2sc(C)c(C(=O)NCCC3=CCCCC3)c2c1=O +535580,CCn1ccc2sc(C)c(C(=O)NCCC3=CCCCC3)c2c1=O,345.16312,[M+H]+,60.0,test,CCn1ccc2sc(C)c(C(=O)NCCC3=CCCCC3)c2c1=O +535581,CCn1ccc2sc(C)c(C(=O)NCCC3=CCCCC3)c2c1=O,345.16312,[M+H]+,30.0,test,CCn1ccc2sc(C)c(C(=O)NCCC3=CCCCC3)c2c1=O +535582,CCn1ccc2sc(C)c(C(=O)NCCC3=CCCCC3)c2c1=O,345.16312,[M+H]+,20.0,test,CCn1ccc2sc(C)c(C(=O)NCCC3=CCCCC3)c2c1=O +535583,CCn1ccc2sc(C)c(C(=O)NCCC3=CCCCC3)c2c1=O,345.16312,[M+H]+,30.0,test,CCn1ccc2sc(C)c(C(=O)NCCC3=CCCCC3)c2c1=O +535584,CCn1ccc2sc(C)c(C(=O)NCCC3=CCCCC3)c2c1=O,345.16312,[M+H]+,60.0,test,CCn1ccc2sc(C)c(C(=O)NCCC3=CCCCC3)c2c1=O +535585,CCn1ccc2sc(C)c(C(=O)NCCC3=CCCCC3)c2c1=O,345.16312,[M+H]+,20.0,test,CCn1ccc2sc(C)c(C(=O)NCCC3=CCCCC3)c2c1=O +535586,Cc1ccccc1C(=O)NC(C)C(c1cccs1)N1CCOCC1,345.16312,[M+H]+,20.0,test,Cc1ccccc1C(=O)NC(C)C(c1cccs1)N1CCOCC1 +535587,Cc1ccccc1C(=O)NC(C)C(c1cccs1)N1CCOCC1,345.16312,[M+H]+,20.0,test,Cc1ccccc1C(=O)NC(C)C(c1cccs1)N1CCOCC1 +535588,Cc1ccccc1C(=O)NC(C)C(c1cccs1)N1CCOCC1,345.16312,[M+H]+,30.0,test,Cc1ccccc1C(=O)NC(C)C(c1cccs1)N1CCOCC1 +535589,Cc1ccccc1C(=O)NC(C)C(c1cccs1)N1CCOCC1,345.16312,[M+H]+,60.0,test,Cc1ccccc1C(=O)NC(C)C(c1cccs1)N1CCOCC1 +535590,Cc1ccccc1C(=O)NC(C)C(c1cccs1)N1CCOCC1,345.16312,[M+H]+,15.0,test,Cc1ccccc1C(=O)NC(C)C(c1cccs1)N1CCOCC1 +535591,Cc1ccccc1C(=O)NC(C)C(c1cccs1)N1CCOCC1,345.16312,[M+H]+,20.0,test,Cc1ccccc1C(=O)NC(C)C(c1cccs1)N1CCOCC1 +535592,Cc1ccccc1C(=O)NC(C)C(c1cccs1)N1CCOCC1,345.16312,[M+H]+,60.0,test,Cc1ccccc1C(=O)NC(C)C(c1cccs1)N1CCOCC1 +535593,Cc1ccccc1C(=O)NC(C)C(c1cccs1)N1CCOCC1,345.16312,[M+H]+,20.0,test,Cc1ccccc1C(=O)NC(C)C(c1cccs1)N1CCOCC1 +535594,O=S(=O)(C1CC1)N1CCCN(Cc2cccc3ccccc23)CC1,345.16312,[M+H]+,20.0,test,O=S(=O)(C1CC1)N1CCCN(Cc2cccc3ccccc23)CC1 +535595,O=S(=O)(C1CC1)N1CCCN(Cc2cccc3ccccc23)CC1,345.16312,[M+H]+,20.0,test,O=S(=O)(C1CC1)N1CCCN(Cc2cccc3ccccc23)CC1 +535596,O=S(=O)(C1CC1)N1CCCN(Cc2cccc3ccccc23)CC1,345.16312,[M+H]+,60.0,test,O=S(=O)(C1CC1)N1CCCN(Cc2cccc3ccccc23)CC1 +535597,O=S(=O)(C1CC1)N1CCCN(Cc2cccc3ccccc23)CC1,345.16312,[M+H]+,30.0,test,O=S(=O)(C1CC1)N1CCCN(Cc2cccc3ccccc23)CC1 +535598,O=S(=O)(C1CC1)N1CCCN(Cc2cccc3ccccc23)CC1,345.16312,[M+H]+,20.0,test,O=S(=O)(C1CC1)N1CCCN(Cc2cccc3ccccc23)CC1 +535599,O=S(=O)(C1CC1)N1CCCN(Cc2cccc3ccccc23)CC1,345.16312,[M+H]+,60.0,test,O=S(=O)(C1CC1)N1CCCN(Cc2cccc3ccccc23)CC1 +535600,O=S(=O)(C1CC1)N1CCCN(Cc2cccc3ccccc23)CC1,345.16312,[M+H]+,30.0,test,O=S(=O)(C1CC1)N1CCCN(Cc2cccc3ccccc23)CC1 +535601,O=S(=O)(C1CC1)N1CCCN(Cc2cccc3ccccc23)CC1,345.16312,[M+H]+,20.0,test,O=S(=O)(C1CC1)N1CCCN(Cc2cccc3ccccc23)CC1 +535602,Cc1ccsc1/C=N/NC(=O)c1cc(C(C)C)cc(C(C)C)c1O,345.16312,[M+H]+,20.0,test,Cc1ccsc1/C=N/NC(=O)c1cc(C(C)C)cc(C(C)C)c1O +535603,Cc1ccsc1/C=N/NC(=O)c1cc(C(C)C)cc(C(C)C)c1O,345.16312,[M+H]+,20.0,test,Cc1ccsc1/C=N/NC(=O)c1cc(C(C)C)cc(C(C)C)c1O +535604,Cc1ccsc1/C=N/NC(=O)c1cc(C(C)C)cc(C(C)C)c1O,345.16312,[M+H]+,60.0,test,Cc1ccsc1/C=N/NC(=O)c1cc(C(C)C)cc(C(C)C)c1O +535605,Cc1ccsc1/C=N/NC(=O)c1cc(C(C)C)cc(C(C)C)c1O,345.16312,[M+H]+,30.0,test,Cc1ccsc1/C=N/NC(=O)c1cc(C(C)C)cc(C(C)C)c1O +535606,Cc1ccsc1/C=N/NC(=O)c1cc(C(C)C)cc(C(C)C)c1O,345.16312,[M+H]+,20.0,test,Cc1ccsc1/C=N/NC(=O)c1cc(C(C)C)cc(C(C)C)c1O +535607,CN(C)c1cccc(C(=O)NCC2(c3ccsc3)CCOCC2)c1,345.16312,[M+H]+,20.0,test,CN(C)c1cccc(C(=O)NCC2(c3ccsc3)CCOCC2)c1 +535608,CN(C)c1cccc(C(=O)NCC2(c3ccsc3)CCOCC2)c1,345.16312,[M+H]+,20.0,test,CN(C)c1cccc(C(=O)NCC2(c3ccsc3)CCOCC2)c1 +535609,CN(C)c1cccc(C(=O)NCC2(c3ccsc3)CCOCC2)c1,345.16312,[M+H]+,60.0,test,CN(C)c1cccc(C(=O)NCC2(c3ccsc3)CCOCC2)c1 +535610,CN(C)c1cccc(C(=O)NCC2(c3ccsc3)CCOCC2)c1,345.16312,[M+H]+,30.0,test,CN(C)c1cccc(C(=O)NCC2(c3ccsc3)CCOCC2)c1 +535611,CN(C)c1cccc(C(=O)NCC2(c3ccsc3)CCOCC2)c1,345.16312,[M+H]+,20.0,test,CN(C)c1cccc(C(=O)NCC2(c3ccsc3)CCOCC2)c1 +535612,CN(C)c1cccc(C(=O)NCC2(c3ccsc3)CCOCC2)c1,345.16312,[M+H]+,60.0,test,CN(C)c1cccc(C(=O)NCC2(c3ccsc3)CCOCC2)c1 +535613,CN(C)c1cccc(C(=O)NCC2(c3ccsc3)CCOCC2)c1,345.16312,[M+H]+,20.0,test,CN(C)c1cccc(C(=O)NCC2(c3ccsc3)CCOCC2)c1 +535614,Cc1cccc(CC(=O)N2CCN(CC(O)c3cccs3)CC2)c1,327.15256,[M+H-H2O]+,20.0,test,Cc1cccc(CC(=O)N2CCN(CC(O)c3cccs3)CC2)c1 +535615,Cc1cccc(CC(=O)N2CCN(CC(O)c3cccs3)CC2)c1,327.15256,[M+H-H2O]+,20.0,test,Cc1cccc(CC(=O)N2CCN(CC(O)c3cccs3)CC2)c1 +535616,Cc1cccc(CC(=O)N2CCN(CC(O)c3cccs3)CC2)c1,327.15256,[M+H-H2O]+,60.0,test,Cc1cccc(CC(=O)N2CCN(CC(O)c3cccs3)CC2)c1 +535617,Cc1cccc(CC(=O)N2CCN(CC(O)c3cccs3)CC2)c1,327.15256,[M+H-H2O]+,30.0,test,Cc1cccc(CC(=O)N2CCN(CC(O)c3cccs3)CC2)c1 +535618,Cc1cccc(CC(=O)N2CCN(CC(O)c3cccs3)CC2)c1,327.15256,[M+H-H2O]+,20.0,test,Cc1cccc(CC(=O)N2CCN(CC(O)c3cccs3)CC2)c1 +535619,Cc1cccc(CC(=O)N2CCN(CC(O)c3cccs3)CC2)c1,345.16312,[M+H]+,20.0,test,Cc1cccc(CC(=O)N2CCN(CC(O)c3cccs3)CC2)c1 +535620,Cc1cccc(CC(=O)N2CCN(CC(O)c3cccs3)CC2)c1,345.16312,[M+H]+,20.0,test,Cc1cccc(CC(=O)N2CCN(CC(O)c3cccs3)CC2)c1 +535621,Cc1cccc(CC(=O)N2CCN(CC(O)c3cccs3)CC2)c1,345.16312,[M+H]+,60.0,test,Cc1cccc(CC(=O)N2CCN(CC(O)c3cccs3)CC2)c1 +535622,Cc1cccc(CC(=O)N2CCN(CC(O)c3cccs3)CC2)c1,345.16312,[M+H]+,30.0,test,Cc1cccc(CC(=O)N2CCN(CC(O)c3cccs3)CC2)c1 +535623,Cc1cccc(CC(=O)N2CCN(CC(O)c3cccs3)CC2)c1,345.16312,[M+H]+,20.0,test,Cc1cccc(CC(=O)N2CCN(CC(O)c3cccs3)CC2)c1 +535624,Cc1cccc(CC(=O)N2CCN(CC(O)c3cccs3)CC2)c1,345.16312,[M+H]+,60.0,test,Cc1cccc(CC(=O)N2CCN(CC(O)c3cccs3)CC2)c1 +535625,Cc1cccc(CC(=O)N2CCN(CC(O)c3cccs3)CC2)c1,345.16312,[M+H]+,30.0,test,Cc1cccc(CC(=O)N2CCN(CC(O)c3cccs3)CC2)c1 +535626,Cc1cccc(CC(=O)N2CCN(CC(O)c3cccs3)CC2)c1,345.16312,[M+H]+,20.0,test,Cc1cccc(CC(=O)N2CCN(CC(O)c3cccs3)CC2)c1 +535627,Cc1ccc(NC(=O)N(Cc2cccs2)C2CCOCC2)cc1C,345.16312,[M+H]+,20.0,test,Cc1ccc(NC(=O)N(Cc2cccs2)C2CCOCC2)cc1C +535628,Cc1ccc(NC(=O)N(Cc2cccs2)C2CCOCC2)cc1C,345.16312,[M+H]+,20.0,test,Cc1ccc(NC(=O)N(Cc2cccs2)C2CCOCC2)cc1C +535629,Cc1ccc(NC(=O)N(Cc2cccs2)C2CCOCC2)cc1C,345.16312,[M+H]+,30.0,test,Cc1ccc(NC(=O)N(Cc2cccs2)C2CCOCC2)cc1C +535630,Cc1ccc(NC(=O)N(Cc2cccs2)C2CCOCC2)cc1C,345.16312,[M+H]+,60.0,test,Cc1ccc(NC(=O)N(Cc2cccs2)C2CCOCC2)cc1C +535631,Cc1ccc(NC(=O)N(Cc2cccs2)C2CCOCC2)cc1C,345.16312,[M+H]+,15.0,test,Cc1ccc(NC(=O)N(Cc2cccs2)C2CCOCC2)cc1C +535632,Cc1ccc(NC(=O)N(Cc2cccs2)C2CCOCC2)cc1C,345.16312,[M+H]+,20.0,test,Cc1ccc(NC(=O)N(Cc2cccs2)C2CCOCC2)cc1C +535633,Cc1ccc(NC(=O)N(Cc2cccs2)C2CCOCC2)cc1C,345.16312,[M+H]+,20.0,test,Cc1ccc(NC(=O)N(Cc2cccs2)C2CCOCC2)cc1C +535634,Cc1ccc(NC(=O)N(Cc2cccs2)C2CCOCC2)cc1C,345.16312,[M+H]+,60.0,test,Cc1ccc(NC(=O)N(Cc2cccs2)C2CCOCC2)cc1C +535635,O=C(NCC(=O)N1CCCc2ccccc21)C1CC12CCS(=O)(=O)CC2,375.1384,[M-H]-,20.0,test,O=C(NCC(=O)N1CCCc2ccccc21)C1CC12CCS(=O)(=O)CC2 +535636,O=C(NCC(=O)N1CCCc2ccccc21)C1CC12CCS(=O)(=O)CC2,375.1384,[M-H]-,20.0,test,O=C(NCC(=O)N1CCCc2ccccc21)C1CC12CCS(=O)(=O)CC2 +535637,O=C(NCC(=O)N1CCCc2ccccc21)C1CC12CCS(=O)(=O)CC2,375.1384,[M-H]-,60.0,test,O=C(NCC(=O)N1CCCc2ccccc21)C1CC12CCS(=O)(=O)CC2 +535638,O=C(NCC(=O)N1CCCc2ccccc21)C1CC12CCS(=O)(=O)CC2,375.1384,[M-H]-,30.0,test,O=C(NCC(=O)N1CCCc2ccccc21)C1CC12CCS(=O)(=O)CC2 +535639,O=C(NCC(=O)N1CCCc2ccccc21)C1CC12CCS(=O)(=O)CC2,375.1384,[M-H]-,20.0,test,O=C(NCC(=O)N1CCCc2ccccc21)C1CC12CCS(=O)(=O)CC2 +535640,O=C(NCC(=O)N1CCCc2ccccc21)C1CC12CCS(=O)(=O)CC2,421.14388,[M+FA]-,20.0,test,O=C(NCC(=O)N1CCCc2ccccc21)C1CC12CCS(=O)(=O)CC2 +535641,O=C(NCC(=O)N1CCCc2ccccc21)C1CC12CCS(=O)(=O)CC2,421.14388,[M+FA]-,20.0,test,O=C(NCC(=O)N1CCCc2ccccc21)C1CC12CCS(=O)(=O)CC2 +535642,O=C(NCC(=O)N1CCCc2ccccc21)C1CC12CCS(=O)(=O)CC2,421.14388,[M+FA]-,60.0,test,O=C(NCC(=O)N1CCCc2ccccc21)C1CC12CCS(=O)(=O)CC2 +535643,O=C(NCC(=O)N1CCCc2ccccc21)C1CC12CCS(=O)(=O)CC2,421.14388,[M+FA]-,15.0,test,O=C(NCC(=O)N1CCCc2ccccc21)C1CC12CCS(=O)(=O)CC2 +535644,O=C(NCC(=O)N1CCCc2ccccc21)C1CC12CCS(=O)(=O)CC2,421.14388,[M+FA]-,20.0,test,O=C(NCC(=O)N1CCCc2ccccc21)C1CC12CCS(=O)(=O)CC2 +535645,CS(=O)(=O)Cc1c(C(=O)N2CCC(N3CCCC3)C2)oc2ccccc12,377.15295,[M+H]+,20.0,test,CS(=O)(=O)Cc1c(C(=O)N2CCC(N3CCCC3)C2)oc2ccccc12 +535646,CS(=O)(=O)Cc1c(C(=O)N2CCC(N3CCCC3)C2)oc2ccccc12,377.15295,[M+H]+,20.0,test,CS(=O)(=O)Cc1c(C(=O)N2CCC(N3CCCC3)C2)oc2ccccc12 +535647,CS(=O)(=O)Cc1c(C(=O)N2CCC(N3CCCC3)C2)oc2ccccc12,377.15295,[M+H]+,60.0,test,CS(=O)(=O)Cc1c(C(=O)N2CCC(N3CCCC3)C2)oc2ccccc12 +535648,CS(=O)(=O)Cc1c(C(=O)N2CCC(N3CCCC3)C2)oc2ccccc12,377.15295,[M+H]+,20.0,test,CS(=O)(=O)Cc1c(C(=O)N2CCC(N3CCCC3)C2)oc2ccccc12 +535649,CS(=O)(=O)Cc1c(C(=O)N2CCC(N3CCCC3)C2)oc2ccccc12,377.15295,[M+H]+,45.0,test,CS(=O)(=O)Cc1c(C(=O)N2CCC(N3CCCC3)C2)oc2ccccc12 +535650,CS(=O)(=O)Cc1c(C(=O)N2CCC(N3CCCC3)C2)oc2ccccc12,377.15295,[M+H]+,60.0,test,CS(=O)(=O)Cc1c(C(=O)N2CCC(N3CCCC3)C2)oc2ccccc12 +535651,CS(=O)(=O)Cc1c(C(=O)N2CCC(N3CCCC3)C2)oc2ccccc12,377.15295,[M+H]+,20.0,test,CS(=O)(=O)Cc1c(C(=O)N2CCC(N3CCCC3)C2)oc2ccccc12 +535652,CS(=O)(=O)Cc1c(C(=O)N2CCC(N3CCCC3)C2)oc2ccccc12,377.15295,[M+H]+,45.0,test,CS(=O)(=O)Cc1c(C(=O)N2CCC(N3CCCC3)C2)oc2ccccc12 +535653,O=C(NCC(=O)N1CCCc2ccccc21)C1CC12CCS(=O)(=O)CC2,377.15295,[M+H]+,20.0,test,O=C(NCC(=O)N1CCCc2ccccc21)C1CC12CCS(=O)(=O)CC2 +535654,O=C(NCC(=O)N1CCCc2ccccc21)C1CC12CCS(=O)(=O)CC2,377.15295,[M+H]+,20.0,test,O=C(NCC(=O)N1CCCc2ccccc21)C1CC12CCS(=O)(=O)CC2 +535655,O=C(NCC(=O)N1CCCc2ccccc21)C1CC12CCS(=O)(=O)CC2,377.15295,[M+H]+,60.0,test,O=C(NCC(=O)N1CCCc2ccccc21)C1CC12CCS(=O)(=O)CC2 +535656,O=C(NCC(=O)N1CCCc2ccccc21)C1CC12CCS(=O)(=O)CC2,377.15295,[M+H]+,15.0,test,O=C(NCC(=O)N1CCCc2ccccc21)C1CC12CCS(=O)(=O)CC2 +535657,O=C(NCC(=O)N1CCCc2ccccc21)C1CC12CCS(=O)(=O)CC2,377.15295,[M+H]+,20.0,test,O=C(NCC(=O)N1CCCc2ccccc21)C1CC12CCS(=O)(=O)CC2 +535658,COc1cc(OCC(=O)NCC(c2cccs2)N2CCOCC2)ccc1,377.15295,[M+H]+,20.0,test,COc1cccc(OCC(=O)NCC(c2cccs2)N2CCOCC2)c1 +535659,COc1cc(OCC(=O)NCC(c2cccs2)N2CCOCC2)ccc1,377.15295,[M+H]+,20.0,test,COc1cccc(OCC(=O)NCC(c2cccs2)N2CCOCC2)c1 +535660,COc1cc(OCC(=O)NCC(c2cccs2)N2CCOCC2)ccc1,377.15295,[M+H]+,60.0,test,COc1cccc(OCC(=O)NCC(c2cccs2)N2CCOCC2)c1 +535661,COc1cc(OCC(=O)NCC(c2cccs2)N2CCOCC2)ccc1,377.15295,[M+H]+,15.0,test,COc1cccc(OCC(=O)NCC(c2cccs2)N2CCOCC2)c1 +535662,COc1cc(OCC(=O)NCC(c2cccs2)N2CCOCC2)ccc1,377.15295,[M+H]+,20.0,test,COc1cccc(OCC(=O)NCC(c2cccs2)N2CCOCC2)c1 +535663,COc1cc(OCC(=O)NCC(c2cccs2)N2CCOCC2)ccc1,377.15295,[M+H]+,60.0,test,COc1cccc(OCC(=O)NCC(c2cccs2)N2CCOCC2)c1 +535664,COc1cc(OCC(=O)NCC(c2cccs2)N2CCOCC2)ccc1,377.15295,[M+H]+,15.0,test,COc1cccc(OCC(=O)NCC(c2cccs2)N2CCOCC2)c1 +535665,COc1cc(OCC(=O)NCC(c2cccs2)N2CCOCC2)ccc1,377.15295,[M+H]+,20.0,test,COc1cccc(OCC(=O)NCC(c2cccs2)N2CCOCC2)c1 +535666,CCCn1ccc2sc(C)c(C(=O)N3CCC4(CC3)OCCO4)c2c1=O,377.15295,[M+H]+,20.0,test,CCCn1ccc2sc(C)c(C(=O)N3CCC4(CC3)OCCO4)c2c1=O +535667,CCCn1ccc2sc(C)c(C(=O)N3CCC4(CC3)OCCO4)c2c1=O,377.15295,[M+H]+,20.0,test,CCCn1ccc2sc(C)c(C(=O)N3CCC4(CC3)OCCO4)c2c1=O +535668,CCCn1ccc2sc(C)c(C(=O)N3CCC4(CC3)OCCO4)c2c1=O,377.15295,[M+H]+,60.0,test,CCCn1ccc2sc(C)c(C(=O)N3CCC4(CC3)OCCO4)c2c1=O +535669,CCCn1ccc2sc(C)c(C(=O)N3CCC4(CC3)OCCO4)c2c1=O,377.15295,[M+H]+,30.0,test,CCCn1ccc2sc(C)c(C(=O)N3CCC4(CC3)OCCO4)c2c1=O +535670,CCCn1ccc2sc(C)c(C(=O)N3CCC4(CC3)OCCO4)c2c1=O,377.15295,[M+H]+,20.0,test,CCCn1ccc2sc(C)c(C(=O)N3CCC4(CC3)OCCO4)c2c1=O +535671,CCCn1ccc2sc(C)c(C(=O)N3CCC4(CC3)OCCO4)c2c1=O,377.15295,[M+H]+,60.0,test,CCCn1ccc2sc(C)c(C(=O)N3CCC4(CC3)OCCO4)c2c1=O +535672,CCCn1ccc2sc(C)c(C(=O)N3CCC4(CC3)OCCO4)c2c1=O,377.15295,[M+H]+,30.0,test,CCCn1ccc2sc(C)c(C(=O)N3CCC4(CC3)OCCO4)c2c1=O +535673,CCCn1ccc2sc(C)c(C(=O)N3CCC4(CC3)OCCO4)c2c1=O,377.15295,[M+H]+,20.0,test,CCCn1ccc2sc(C)c(C(=O)N3CCC4(CC3)OCCO4)c2c1=O +535674,N#Cc1cc2c(nc1N1CC(N3CC4CCCC4C3)C1)CCC2,309.20737,[M+H]+,20.0,test,N#Cc1cc2c(nc1N1CC(N3CC4CCCC4C3)C1)CCC2 +535675,N#Cc1cc2c(nc1N1CC(N3CC4CCCC4C3)C1)CCC2,309.20737,[M+H]+,20.0,test,N#Cc1cc2c(nc1N1CC(N3CC4CCCC4C3)C1)CCC2 +535676,N#Cc1cc2c(nc1N1CC(N3CC4CCCC4C3)C1)CCC2,309.20737,[M+H]+,45.0,test,N#Cc1cc2c(nc1N1CC(N3CC4CCCC4C3)C1)CCC2 +535677,N#Cc1cc2c(nc1N1CC(N3CC4CCCC4C3)C1)CCC2,309.20737,[M+H]+,60.0,test,N#Cc1cc2c(nc1N1CC(N3CC4CCCC4C3)C1)CCC2 +535678,N#Cc1cc2c(nc1N1CC(N3CC4CCCC4C3)C1)CCC2,309.20737,[M+H]+,20.0,test,N#Cc1cc2c(nc1N1CC(N3CC4CCCC4C3)C1)CCC2 +535679,N#Cc1cc2c(nc1N1CC(N3CC4CCCC4C3)C1)CCC2,309.20737,[M+H]+,45.0,test,N#Cc1cc2c(nc1N1CC(N3CC4CCCC4C3)C1)CCC2 +535680,N#Cc1cc2c(nc1N1CC(N3CC4CCCC4C3)C1)CCC2,309.20737,[M+H]+,60.0,test,N#Cc1cc2c(nc1N1CC(N3CC4CCCC4C3)C1)CCC2 +535681,N#Cc1cc2c(nc1N1CC(N3CC4CCCC4C3)C1)CCC2,309.20737,[M+H]+,20.0,test,N#Cc1cc2c(nc1N1CC(N3CC4CCCC4C3)C1)CCC2 +535682,Cc1nnc(N2CC(N3CC4CCCC4C3)C2)c2ccccc12,309.20737,[M+H]+,20.0,test,Cc1nnc(N2CC(N3CC4CCCC4C3)C2)c2ccccc12 +535683,Cc1nnc(N2CC(N3CC4CCCC4C3)C2)c2ccccc12,309.20737,[M+H]+,20.0,test,Cc1nnc(N2CC(N3CC4CCCC4C3)C2)c2ccccc12 +535684,Cc1nnc(N2CC(N3CC4CCCC4C3)C2)c2ccccc12,309.20737,[M+H]+,45.0,test,Cc1nnc(N2CC(N3CC4CCCC4C3)C2)c2ccccc12 +535685,Cc1nnc(N2CC(N3CC4CCCC4C3)C2)c2ccccc12,309.20737,[M+H]+,60.0,test,Cc1nnc(N2CC(N3CC4CCCC4C3)C2)c2ccccc12 +535686,Cc1nnc(N2CC(N3CC4CCCC4C3)C2)c2ccccc12,309.20737,[M+H]+,20.0,test,Cc1nnc(N2CC(N3CC4CCCC4C3)C2)c2ccccc12 +535687,Cc1nnc(N2CC(N3CC4CCCC4C3)C2)c2ccccc12,309.20737,[M+H]+,45.0,test,Cc1nnc(N2CC(N3CC4CCCC4C3)C2)c2ccccc12 +535688,Cc1nnc(N2CC(N3CC4CCCC4C3)C2)c2ccccc12,309.20737,[M+H]+,60.0,test,Cc1nnc(N2CC(N3CC4CCCC4C3)C2)c2ccccc12 +535689,Cc1nnc(N2CC(N3CC4CCCC4C3)C2)c2ccccc12,309.20737,[M+H]+,20.0,test,Cc1nnc(N2CC(N3CC4CCCC4C3)C2)c2ccccc12 +535690,Cc1cc(C)nc(N2CC3CN(Cc4ccccc4)CC3C2)n1,309.20737,[M+H]+,20.0,test,Cc1cc(C)nc(N2CC3CN(Cc4ccccc4)CC3C2)n1 +535691,Cc1cc(C)nc(N2CC3CN(Cc4ccccc4)CC3C2)n1,309.20737,[M+H]+,20.0,test,Cc1cc(C)nc(N2CC3CN(Cc4ccccc4)CC3C2)n1 +535692,Cc1cc(C)nc(N2CC3CN(Cc4ccccc4)CC3C2)n1,309.20737,[M+H]+,45.0,test,Cc1cc(C)nc(N2CC3CN(Cc4ccccc4)CC3C2)n1 +535693,Cc1cc(C)nc(N2CC3CN(Cc4ccccc4)CC3C2)n1,309.20737,[M+H]+,60.0,test,Cc1cc(C)nc(N2CC3CN(Cc4ccccc4)CC3C2)n1 +535694,Cc1cc(C)nc(N2CC3CN(Cc4ccccc4)CC3C2)n1,309.20737,[M+H]+,20.0,test,Cc1cc(C)nc(N2CC3CN(Cc4ccccc4)CC3C2)n1 +535695,Cc1cc(C)nc(N2CC3CN(Cc4ccccc4)CC3C2)n1,309.20737,[M+H]+,60.0,test,Cc1cc(C)nc(N2CC3CN(Cc4ccccc4)CC3C2)n1 +535696,Cc1cc(C)nc(N2CC3CN(Cc4ccccc4)CC3C2)n1,309.20737,[M+H]+,45.0,test,Cc1cc(C)nc(N2CC3CN(Cc4ccccc4)CC3C2)n1 +535697,Cc1cc(C)nc(N2CC3CN(Cc4ccccc4)CC3C2)n1,309.20737,[M+H]+,20.0,test,Cc1cc(C)nc(N2CC3CN(Cc4ccccc4)CC3C2)n1 +535698,Cc1cccc(N2CCN(c3ncnc4c3CCC4)CC2)c1C,309.20737,[M+H]+,20.0,test,Cc1cccc(N2CCN(c3ncnc4c3CCC4)CC2)c1C +535699,Cc1cccc(N2CCN(c3ncnc4c3CCC4)CC2)c1C,309.20737,[M+H]+,20.0,test,Cc1cccc(N2CCN(c3ncnc4c3CCC4)CC2)c1C +535700,Cc1cccc(N2CCN(c3ncnc4c3CCC4)CC2)c1C,309.20737,[M+H]+,60.0,test,Cc1cccc(N2CCN(c3ncnc4c3CCC4)CC2)c1C +535701,Cc1cccc(N2CCN(c3ncnc4c3CCC4)CC2)c1C,309.20737,[M+H]+,20.0,test,Cc1cccc(N2CCN(c3ncnc4c3CCC4)CC2)c1C +535702,Cc1cccc(N2CCN(c3ncnc4c3CCC4)CC2)c1C,309.20737,[M+H]+,60.0,test,Cc1cccc(N2CCN(c3ncnc4c3CCC4)CC2)c1C +535703,Cc1cccc(N2CCN(c3ncnc4c3CCC4)CC2)c1C,309.20737,[M+H]+,20.0,test,Cc1cccc(N2CCN(c3ncnc4c3CCC4)CC2)c1C +535704,COc1ccccc1-c1cc(NC(=O)C(C(C)C)N2CCCC2=O)n[nH]1,355.17757,[M-H]-,20.0,test,COc1ccccc1-c1cc(NC(=O)C(C(C)C)N2CCCC2=O)n[nH]1 +535705,COc1ccccc1-c1cc(NC(=O)C(C(C)C)N2CCCC2=O)n[nH]1,355.17757,[M-H]-,20.0,test,COc1ccccc1-c1cc(NC(=O)C(C(C)C)N2CCCC2=O)n[nH]1 +535706,COc1ccccc1-c1cc(NC(=O)C(C(C)C)N2CCCC2=O)n[nH]1,355.17757,[M-H]-,60.0,test,COc1ccccc1-c1cc(NC(=O)C(C(C)C)N2CCCC2=O)n[nH]1 +535707,COc1ccccc1-c1cc(NC(=O)C(C(C)C)N2CCCC2=O)n[nH]1,355.17757,[M-H]-,20.0,test,COc1ccccc1-c1cc(NC(=O)C(C(C)C)N2CCCC2=O)n[nH]1 +535708,COc1ccccc1-c1cc(NC(=O)C(C(C)C)N2CCCC2=O)n[nH]1,355.17757,[M-H]-,45.0,test,COc1ccccc1-c1cc(NC(=O)C(C(C)C)N2CCCC2=O)n[nH]1 +535709,COc1ccccc1-c1cc(NC(=O)C(C(C)C)N2CCCC2=O)n[nH]1,355.17757,[M-H]-,60.0,test,COc1ccccc1-c1cc(NC(=O)C(C(C)C)N2CCCC2=O)n[nH]1 +535710,COc1ccccc1-c1cc(NC(=O)C(C(C)C)N2CCCC2=O)n[nH]1,355.17757,[M-H]-,20.0,test,COc1ccccc1-c1cc(NC(=O)C(C(C)C)N2CCCC2=O)n[nH]1 +535711,COc1ccccc1-c1cc(NC(=O)C(C(C)C)N2CCCC2=O)n[nH]1,355.17757,[M-H]-,45.0,test,COc1ccccc1-c1cc(NC(=O)C(C(C)C)N2CCCC2=O)n[nH]1 +535712,COc1c(OC)cc(C(=O)N2CCC(Nc3nc(C)ncc3)CC2)cc1,401.18304,[M+FA]-,20.0,test,COc1ccc(C(=O)N2CCC(Nc3ccnc(C)n3)CC2)cc1OC +535713,COc1c(OC)cc(C(=O)N2CCC(Nc3nc(C)ncc3)CC2)cc1,401.18304,[M+FA]-,20.0,test,COc1ccc(C(=O)N2CCC(Nc3ccnc(C)n3)CC2)cc1OC +535714,COc1c(OC)cc(C(=O)N2CCC(Nc3nc(C)ncc3)CC2)cc1,401.18304,[M+FA]-,60.0,test,COc1ccc(C(=O)N2CCC(Nc3ccnc(C)n3)CC2)cc1OC +535715,COc1c(OC)cc(C(=O)N2CCC(Nc3nc(C)ncc3)CC2)cc1,401.18304,[M+FA]-,15.0,test,COc1ccc(C(=O)N2CCC(Nc3ccnc(C)n3)CC2)cc1OC +535716,COc1c(OC)cc(C(=O)N2CCC(Nc3nc(C)ncc3)CC2)cc1,401.18304,[M+FA]-,20.0,test,COc1ccc(C(=O)N2CCC(Nc3ccnc(C)n3)CC2)cc1OC +535717,Cc1cc(NC(=O)CN2CCC(NC(=O)c3ccccc3C)CC2)no1,355.17757,[M-H]-,20.0,test,Cc1cc(NC(=O)CN2CCC(NC(=O)c3ccccc3C)CC2)no1 +535718,Cc1cc(NC(=O)CN2CCC(NC(=O)c3ccccc3C)CC2)no1,355.17757,[M-H]-,20.0,test,Cc1cc(NC(=O)CN2CCC(NC(=O)c3ccccc3C)CC2)no1 +535719,Cc1cc(NC(=O)CN2CCC(NC(=O)c3ccccc3C)CC2)no1,355.17757,[M-H]-,60.0,test,Cc1cc(NC(=O)CN2CCC(NC(=O)c3ccccc3C)CC2)no1 +535720,Cc1cc(NC(=O)CN2CCC(NC(=O)c3ccccc3C)CC2)no1,355.17757,[M-H]-,30.0,test,Cc1cc(NC(=O)CN2CCC(NC(=O)c3ccccc3C)CC2)no1 +535721,Cc1cc(NC(=O)CN2CCC(NC(=O)c3ccccc3C)CC2)no1,355.17757,[M-H]-,20.0,test,Cc1cc(NC(=O)CN2CCC(NC(=O)c3ccccc3C)CC2)no1 +535722,O=C(NC1CCN(Cc2ccccc2)C1=O)N1CCN(C2CC2)C(=O)C1,357.19212,[M+H]+,20.0,test,O=C(NC1CCN(Cc2ccccc2)C1=O)N1CCN(C2CC2)C(=O)C1 +535723,O=C(NC1CCN(Cc2ccccc2)C1=O)N1CCN(C2CC2)C(=O)C1,357.19212,[M+H]+,20.0,test,O=C(NC1CCN(Cc2ccccc2)C1=O)N1CCN(C2CC2)C(=O)C1 +535724,O=C(NC1CCN(Cc2ccccc2)C1=O)N1CCN(C2CC2)C(=O)C1,357.19212,[M+H]+,60.0,test,O=C(NC1CCN(Cc2ccccc2)C1=O)N1CCN(C2CC2)C(=O)C1 +535725,O=C(NC1CCN(Cc2ccccc2)C1=O)N1CCN(C2CC2)C(=O)C1,357.19212,[M+H]+,15.0,test,O=C(NC1CCN(Cc2ccccc2)C1=O)N1CCN(C2CC2)C(=O)C1 +535726,O=C(NC1CCN(Cc2ccccc2)C1=O)N1CCN(C2CC2)C(=O)C1,357.19212,[M+H]+,20.0,test,O=C(NC1CCN(Cc2ccccc2)C1=O)N1CCN(C2CC2)C(=O)C1 +535727,COc1cc(N2CCC(N(C)c3nc(C)cc(C)n3)C2=O)cc(OC)c1,357.19212,[M+H]+,20.0,test,COc1cc(OC)cc(N2CCC(N(C)c3nc(C)cc(C)n3)C2=O)c1 +535728,COc1cc(N2CCC(N(C)c3nc(C)cc(C)n3)C2=O)cc(OC)c1,357.19212,[M+H]+,20.0,test,COc1cc(OC)cc(N2CCC(N(C)c3nc(C)cc(C)n3)C2=O)c1 +535729,COc1cc(N2CCC(N(C)c3nc(C)cc(C)n3)C2=O)cc(OC)c1,357.19212,[M+H]+,60.0,test,COc1cc(OC)cc(N2CCC(N(C)c3nc(C)cc(C)n3)C2=O)c1 +535730,COc1cc(N2CCC(N(C)c3nc(C)cc(C)n3)C2=O)cc(OC)c1,357.19212,[M+H]+,30.0,test,COc1cc(OC)cc(N2CCC(N(C)c3nc(C)cc(C)n3)C2=O)c1 +535731,COc1cc(N2CCC(N(C)c3nc(C)cc(C)n3)C2=O)cc(OC)c1,357.19212,[M+H]+,20.0,test,COc1cc(OC)cc(N2CCC(N(C)c3nc(C)cc(C)n3)C2=O)c1 +535732,COc1cc(N2CCC(N(C)c3nc(C)cc(C)n3)C2=O)cc(OC)c1,357.19212,[M+H]+,60.0,test,COc1cc(OC)cc(N2CCC(N(C)c3nc(C)cc(C)n3)C2=O)c1 +535733,COc1cc(N2CCC(N(C)c3nc(C)cc(C)n3)C2=O)cc(OC)c1,357.19212,[M+H]+,30.0,test,COc1cc(OC)cc(N2CCC(N(C)c3nc(C)cc(C)n3)C2=O)c1 +535734,COc1cc(N2CCC(N(C)c3nc(C)cc(C)n3)C2=O)cc(OC)c1,357.19212,[M+H]+,20.0,test,COc1cc(OC)cc(N2CCC(N(C)c3nc(C)cc(C)n3)C2=O)c1 +535735,Cc1cc(NC(=O)CN2CCC(NC(=O)c3ccccc3C)CC2)no1,357.19212,[M+H]+,20.0,test,Cc1cc(NC(=O)CN2CCC(NC(=O)c3ccccc3C)CC2)no1 +535736,Cc1cc(NC(=O)CN2CCC(NC(=O)c3ccccc3C)CC2)no1,357.19212,[M+H]+,20.0,test,Cc1cc(NC(=O)CN2CCC(NC(=O)c3ccccc3C)CC2)no1 +535737,Cc1cc(NC(=O)CN2CCC(NC(=O)c3ccccc3C)CC2)no1,357.19212,[M+H]+,60.0,test,Cc1cc(NC(=O)CN2CCC(NC(=O)c3ccccc3C)CC2)no1 +535738,Cc1cc(NC(=O)CN2CCC(NC(=O)c3ccccc3C)CC2)no1,357.19212,[M+H]+,30.0,test,Cc1cc(NC(=O)CN2CCC(NC(=O)c3ccccc3C)CC2)no1 +535739,Cc1cc(NC(=O)CN2CCC(NC(=O)c3ccccc3C)CC2)no1,357.19212,[M+H]+,20.0,test,Cc1cc(NC(=O)CN2CCC(NC(=O)c3ccccc3C)CC2)no1 +535740,Cc1cc(NC(=O)CN2CCC(NC(=O)c3ccccc3C)CC2)no1,357.19212,[M+H]+,60.0,test,Cc1cc(NC(=O)CN2CCC(NC(=O)c3ccccc3C)CC2)no1 +535741,Cc1cc(NC(=O)CN2CCC(NC(=O)c3ccccc3C)CC2)no1,357.19212,[M+H]+,30.0,test,Cc1cc(NC(=O)CN2CCC(NC(=O)c3ccccc3C)CC2)no1 +535742,Cc1cc(NC(=O)CN2CCC(NC(=O)c3ccccc3C)CC2)no1,357.19212,[M+H]+,20.0,test,Cc1cc(NC(=O)CN2CCC(NC(=O)c3ccccc3C)CC2)no1 +535743,CCc1cc(NC(=O)[C@H]2OCC(=O)N(C)[C@H]2c2cn(C)nc2)ccc1C,357.19212,[M+H]+,20.0,test,CCc1cc(NC(=O)[C@H]2OCC(=O)N(C)[C@H]2c2cnn(C)c2)ccc1C +535744,CCc1cc(NC(=O)[C@H]2OCC(=O)N(C)[C@H]2c2cn(C)nc2)ccc1C,357.19212,[M+H]+,20.0,test,CCc1cc(NC(=O)[C@H]2OCC(=O)N(C)[C@H]2c2cnn(C)c2)ccc1C +535745,CCc1cc(NC(=O)[C@H]2OCC(=O)N(C)[C@H]2c2cn(C)nc2)ccc1C,357.19212,[M+H]+,60.0,test,CCc1cc(NC(=O)[C@H]2OCC(=O)N(C)[C@H]2c2cnn(C)c2)ccc1C +535746,CCc1cc(NC(=O)[C@H]2OCC(=O)N(C)[C@H]2c2cn(C)nc2)ccc1C,357.19212,[M+H]+,30.0,test,CCc1cc(NC(=O)[C@H]2OCC(=O)N(C)[C@H]2c2cnn(C)c2)ccc1C +535747,CCc1cc(NC(=O)[C@H]2OCC(=O)N(C)[C@H]2c2cn(C)nc2)ccc1C,357.19212,[M+H]+,20.0,test,CCc1cc(NC(=O)[C@H]2OCC(=O)N(C)[C@H]2c2cnn(C)c2)ccc1C +535748,CCn1c(=O)n(CC(=O)N2CCC[C@H]3C(=O)N(C)C[C@H]32)c2ccccc21,357.19212,[M+H]+,20.0,test,CCn1c(=O)n(CC(=O)N2CCC[C@H]3C(=O)N(C)C[C@H]32)c2ccccc21 +535749,CCn1c(=O)n(CC(=O)N2CCC[C@H]3C(=O)N(C)C[C@H]32)c2ccccc21,357.19212,[M+H]+,20.0,test,CCn1c(=O)n(CC(=O)N2CCC[C@H]3C(=O)N(C)C[C@H]32)c2ccccc21 +535750,CCn1c(=O)n(CC(=O)N2CCC[C@H]3C(=O)N(C)C[C@H]32)c2ccccc21,357.19212,[M+H]+,60.0,test,CCn1c(=O)n(CC(=O)N2CCC[C@H]3C(=O)N(C)C[C@H]32)c2ccccc21 +535751,CCn1c(=O)n(CC(=O)N2CCC[C@H]3C(=O)N(C)C[C@H]32)c2ccccc21,357.19212,[M+H]+,30.0,test,CCn1c(=O)n(CC(=O)N2CCC[C@H]3C(=O)N(C)C[C@H]32)c2ccccc21 +535752,CCn1c(=O)n(CC(=O)N2CCC[C@H]3C(=O)N(C)C[C@H]32)c2ccccc21,357.19212,[M+H]+,20.0,test,CCn1c(=O)n(CC(=O)N2CCC[C@H]3C(=O)N(C)C[C@H]32)c2ccccc21 +535753,COc1c(OC)cc(C(=O)N2CCC(Nc3nc(C)ncc3)CC2)cc1,357.19212,[M+H]+,20.0,test,COc1ccc(C(=O)N2CCC(Nc3ccnc(C)n3)CC2)cc1OC +535754,COc1c(OC)cc(C(=O)N2CCC(Nc3nc(C)ncc3)CC2)cc1,357.19212,[M+H]+,20.0,test,COc1ccc(C(=O)N2CCC(Nc3ccnc(C)n3)CC2)cc1OC +535755,COc1c(OC)cc(C(=O)N2CCC(Nc3nc(C)ncc3)CC2)cc1,357.19212,[M+H]+,60.0,test,COc1ccc(C(=O)N2CCC(Nc3ccnc(C)n3)CC2)cc1OC +535756,COc1c(OC)cc(C(=O)N2CCC(Nc3nc(C)ncc3)CC2)cc1,357.19212,[M+H]+,20.0,test,COc1ccc(C(=O)N2CCC(Nc3ccnc(C)n3)CC2)cc1OC +535757,COc1c(OC)cc(C(=O)N2CCC(Nc3nc(C)ncc3)CC2)cc1,357.19212,[M+H]+,45.0,test,COc1ccc(C(=O)N2CCC(Nc3ccnc(C)n3)CC2)cc1OC +535758,COc1c(OC)cc(C(=O)N2CCC(Nc3nc(C)ncc3)CC2)cc1,357.19212,[M+H]+,60.0,test,COc1ccc(C(=O)N2CCC(Nc3ccnc(C)n3)CC2)cc1OC +535759,COc1c(OC)cc(C(=O)N2CCC(Nc3nc(C)ncc3)CC2)cc1,357.19212,[M+H]+,20.0,test,COc1ccc(C(=O)N2CCC(Nc3ccnc(C)n3)CC2)cc1OC +535760,COc1c(OC)cc(C(=O)N2CCC(Nc3nc(C)ncc3)CC2)cc1,357.19212,[M+H]+,45.0,test,COc1ccc(C(=O)N2CCC(Nc3ccnc(C)n3)CC2)cc1OC +535761,COc1ccccc1-c1cc(NC(=O)C(C(C)C)N2CCCC2=O)n[nH]1,357.19212,[M+H]+,20.0,test,COc1ccccc1-c1cc(NC(=O)C(C(C)C)N2CCCC2=O)n[nH]1 +535762,COc1ccccc1-c1cc(NC(=O)C(C(C)C)N2CCCC2=O)n[nH]1,357.19212,[M+H]+,20.0,test,COc1ccccc1-c1cc(NC(=O)C(C(C)C)N2CCCC2=O)n[nH]1 +535763,COc1ccccc1-c1cc(NC(=O)C(C(C)C)N2CCCC2=O)n[nH]1,357.19212,[M+H]+,60.0,test,COc1ccccc1-c1cc(NC(=O)C(C(C)C)N2CCCC2=O)n[nH]1 +535764,COc1ccccc1-c1cc(NC(=O)C(C(C)C)N2CCCC2=O)n[nH]1,357.19212,[M+H]+,30.0,test,COc1ccccc1-c1cc(NC(=O)C(C(C)C)N2CCCC2=O)n[nH]1 +535765,COc1ccccc1-c1cc(NC(=O)C(C(C)C)N2CCCC2=O)n[nH]1,357.19212,[M+H]+,20.0,test,COc1ccccc1-c1cc(NC(=O)C(C(C)C)N2CCCC2=O)n[nH]1 +535766,COc1ccccc1-c1cc(NC(=O)C(C(C)C)N2CCCC2=O)n[nH]1,357.19212,[M+H]+,60.0,test,COc1ccccc1-c1cc(NC(=O)C(C(C)C)N2CCCC2=O)n[nH]1 +535767,COc1ccccc1-c1cc(NC(=O)C(C(C)C)N2CCCC2=O)n[nH]1,357.19212,[M+H]+,30.0,test,COc1ccccc1-c1cc(NC(=O)C(C(C)C)N2CCCC2=O)n[nH]1 +535768,COc1ccccc1-c1cc(NC(=O)C(C(C)C)N2CCCC2=O)n[nH]1,357.19212,[M+H]+,20.0,test,COc1ccccc1-c1cc(NC(=O)C(C(C)C)N2CCCC2=O)n[nH]1 +535769,CCc1nnc([C@H]2C[C@@H](O)CN2C(=O)C(C)N2CCc3ccccc32)o1,357.19212,[M+H]+,20.0,test,CCc1nnc([C@H]2C[C@@H](O)CN2C(=O)C(C)N2CCc3ccccc32)o1 +535770,CCc1nnc([C@H]2C[C@@H](O)CN2C(=O)C(C)N2CCc3ccccc32)o1,357.19212,[M+H]+,20.0,test,CCc1nnc([C@H]2C[C@@H](O)CN2C(=O)C(C)N2CCc3ccccc32)o1 +535771,CCc1nnc([C@H]2C[C@@H](O)CN2C(=O)C(C)N2CCc3ccccc32)o1,357.19212,[M+H]+,60.0,test,CCc1nnc([C@H]2C[C@@H](O)CN2C(=O)C(C)N2CCc3ccccc32)o1 +535772,CCc1nnc([C@H]2C[C@@H](O)CN2C(=O)C(C)N2CCc3ccccc32)o1,357.19212,[M+H]+,30.0,test,CCc1nnc([C@H]2C[C@@H](O)CN2C(=O)C(C)N2CCc3ccccc32)o1 +535773,CCc1nnc([C@H]2C[C@@H](O)CN2C(=O)C(C)N2CCc3ccccc32)o1,357.19212,[M+H]+,20.0,test,CCc1nnc([C@H]2C[C@@H](O)CN2C(=O)C(C)N2CCc3ccccc32)o1 +535774,CCc1nnc([C@H]2C[C@@H](O)CN2C(=O)C(C)N2CCc3ccccc32)o1,357.19212,[M+H]+,60.0,test,CCc1nnc([C@H]2C[C@@H](O)CN2C(=O)C(C)N2CCc3ccccc32)o1 +535775,CCc1nnc([C@H]2C[C@@H](O)CN2C(=O)C(C)N2CCc3ccccc32)o1,357.19212,[M+H]+,30.0,test,CCc1nnc([C@H]2C[C@@H](O)CN2C(=O)C(C)N2CCc3ccccc32)o1 +535776,CCc1nnc([C@H]2C[C@@H](O)CN2C(=O)C(C)N2CCc3ccccc32)o1,357.19212,[M+H]+,20.0,test,CCc1nnc([C@H]2C[C@@H](O)CN2C(=O)C(C)N2CCc3ccccc32)o1 +535777,Cc1cccc(-c2noc(C3CCCN3C(=O)NCC3CCCO3)n2)c1,357.19212,[M+H]+,20.0,test,Cc1cccc(-c2noc(C3CCCN3C(=O)NCC3CCCO3)n2)c1 +535778,Cc1cccc(-c2noc(C3CCCN3C(=O)NCC3CCCO3)n2)c1,357.19212,[M+H]+,20.0,test,Cc1cccc(-c2noc(C3CCCN3C(=O)NCC3CCCO3)n2)c1 +535779,Cc1cccc(-c2noc(C3CCCN3C(=O)NCC3CCCO3)n2)c1,357.19212,[M+H]+,60.0,test,Cc1cccc(-c2noc(C3CCCN3C(=O)NCC3CCCO3)n2)c1 +535780,Cc1cccc(-c2noc(C3CCCN3C(=O)NCC3CCCO3)n2)c1,357.19212,[M+H]+,30.0,test,Cc1cccc(-c2noc(C3CCCN3C(=O)NCC3CCCO3)n2)c1 +535781,Cc1cccc(-c2noc(C3CCCN3C(=O)NCC3CCCO3)n2)c1,357.19212,[M+H]+,20.0,test,Cc1cccc(-c2noc(C3CCCN3C(=O)NCC3CCCO3)n2)c1 +535782,CC(C)c1ccc(OCC(=O)Nc2cc(N3CCOCC3)ncn2)cc1,357.19212,[M+H]+,20.0,test,CC(C)c1ccc(OCC(=O)Nc2cc(N3CCOCC3)ncn2)cc1 +535783,CC(C)c1ccc(OCC(=O)Nc2cc(N3CCOCC3)ncn2)cc1,357.19212,[M+H]+,20.0,test,CC(C)c1ccc(OCC(=O)Nc2cc(N3CCOCC3)ncn2)cc1 +535784,CC(C)c1ccc(OCC(=O)Nc2cc(N3CCOCC3)ncn2)cc1,357.19212,[M+H]+,45.0,test,CC(C)c1ccc(OCC(=O)Nc2cc(N3CCOCC3)ncn2)cc1 +535785,CC(C)c1ccc(OCC(=O)Nc2cc(N3CCOCC3)ncn2)cc1,357.19212,[M+H]+,60.0,test,CC(C)c1ccc(OCC(=O)Nc2cc(N3CCOCC3)ncn2)cc1 +535786,CC(C)c1ccc(OCC(=O)Nc2cc(N3CCOCC3)ncn2)cc1,357.19212,[M+H]+,20.0,test,CC(C)c1ccc(OCC(=O)Nc2cc(N3CCOCC3)ncn2)cc1 +535787,CC(C)c1ccc(OCC(=O)Nc2cc(N3CCOCC3)ncn2)cc1,357.19212,[M+H]+,45.0,test,CC(C)c1ccc(OCC(=O)Nc2cc(N3CCOCC3)ncn2)cc1 +535788,CC(C)c1ccc(OCC(=O)Nc2cc(N3CCOCC3)ncn2)cc1,357.19212,[M+H]+,60.0,test,CC(C)c1ccc(OCC(=O)Nc2cc(N3CCOCC3)ncn2)cc1 +535789,CC(C)c1ccc(OCC(=O)Nc2cc(N3CCOCC3)ncn2)cc1,357.19212,[M+H]+,20.0,test,CC(C)c1ccc(OCC(=O)Nc2cc(N3CCOCC3)ncn2)cc1 +535790,COc1ccc(CNC(=O)N2CCCC(c3nc(C4CC4)no3)C2)cc1,357.19212,[M+H]+,20.0,test,COc1ccc(CNC(=O)N2CCCC(c3nc(C4CC4)no3)C2)cc1 +535791,COc1ccc(CNC(=O)N2CCCC(c3nc(C4CC4)no3)C2)cc1,357.19212,[M+H]+,20.0,test,COc1ccc(CNC(=O)N2CCCC(c3nc(C4CC4)no3)C2)cc1 +535792,COc1ccc(CNC(=O)N2CCCC(c3nc(C4CC4)no3)C2)cc1,357.19212,[M+H]+,60.0,test,COc1ccc(CNC(=O)N2CCCC(c3nc(C4CC4)no3)C2)cc1 +535793,COc1ccc(CNC(=O)N2CCCC(c3nc(C4CC4)no3)C2)cc1,357.19212,[M+H]+,15.0,test,COc1ccc(CNC(=O)N2CCCC(c3nc(C4CC4)no3)C2)cc1 +535794,COc1ccc(CNC(=O)N2CCCC(c3nc(C4CC4)no3)C2)cc1,357.19212,[M+H]+,20.0,test,COc1ccc(CNC(=O)N2CCCC(c3nc(C4CC4)no3)C2)cc1 +535795,COc1ccc(C)cc1NC(=O)C1CCCN(c2ccc(=O)n(C)n2)C1,357.19212,[M+H]+,20.0,test,COc1ccc(C)cc1NC(=O)C1CCCN(c2ccc(=O)n(C)n2)C1 +535796,COc1ccc(C)cc1NC(=O)C1CCCN(c2ccc(=O)n(C)n2)C1,357.19212,[M+H]+,20.0,test,COc1ccc(C)cc1NC(=O)C1CCCN(c2ccc(=O)n(C)n2)C1 +535797,COc1ccc(C)cc1NC(=O)C1CCCN(c2ccc(=O)n(C)n2)C1,357.19212,[M+H]+,60.0,test,COc1ccc(C)cc1NC(=O)C1CCCN(c2ccc(=O)n(C)n2)C1 +535798,COc1ccc(C)cc1NC(=O)C1CCCN(c2ccc(=O)n(C)n2)C1,357.19212,[M+H]+,30.0,test,COc1ccc(C)cc1NC(=O)C1CCCN(c2ccc(=O)n(C)n2)C1 +535799,COc1ccc(C)cc1NC(=O)C1CCCN(c2ccc(=O)n(C)n2)C1,357.19212,[M+H]+,20.0,test,COc1ccc(C)cc1NC(=O)C1CCCN(c2ccc(=O)n(C)n2)C1 +535800,COc1ccc(C)cc1NC(=O)C1CCCN(c2ccc(=O)n(C)n2)C1,357.19212,[M+H]+,45.0,test,COc1ccc(C)cc1NC(=O)C1CCCN(c2ccc(=O)n(C)n2)C1 +535801,COc1ccc(C)cc1NC(=O)C1CCCN(c2ccc(=O)n(C)n2)C1,357.19212,[M+H]+,60.0,test,COc1ccc(C)cc1NC(=O)C1CCCN(c2ccc(=O)n(C)n2)C1 +535802,COc1ccc(C)cc1NC(=O)C1CCCN(c2ccc(=O)n(C)n2)C1,357.19212,[M+H]+,20.0,test,COc1ccc(C)cc1NC(=O)C1CCCN(c2ccc(=O)n(C)n2)C1 +535803,CCC(C)C(NC(=O)OC(C)(C)C)c1nnc(S(=O)(=O)Cc2c(F)cccc2Cl)o1,460.11147,[M-H]-,20.0,test,CCC(C)C(NC(=O)OC(C)(C)C)c1nnc(S(=O)(=O)Cc2c(F)cccc2Cl)o1 +535804,CCC(C)C(NC(=O)OC(C)(C)C)c1nnc(S(=O)(=O)Cc2c(F)cccc2Cl)o1,460.11147,[M-H]-,20.0,test,CCC(C)C(NC(=O)OC(C)(C)C)c1nnc(S(=O)(=O)Cc2c(F)cccc2Cl)o1 +535805,CCC(C)C(NC(=O)OC(C)(C)C)c1nnc(S(=O)(=O)Cc2c(F)cccc2Cl)o1,460.11147,[M-H]-,60.0,test,CCC(C)C(NC(=O)OC(C)(C)C)c1nnc(S(=O)(=O)Cc2c(F)cccc2Cl)o1 +535806,CCC(C)C(NC(=O)OC(C)(C)C)c1nnc(S(=O)(=O)Cc2c(F)cccc2Cl)o1,460.11147,[M-H]-,15.0,test,CCC(C)C(NC(=O)OC(C)(C)C)c1nnc(S(=O)(=O)Cc2c(F)cccc2Cl)o1 +535807,CCC(C)C(NC(=O)OC(C)(C)C)c1nnc(S(=O)(=O)Cc2c(F)cccc2Cl)o1,460.11147,[M-H]-,20.0,test,CCC(C)C(NC(=O)OC(C)(C)C)c1nnc(S(=O)(=O)Cc2c(F)cccc2Cl)o1 +535808,CCC(C)C(NC(=O)OC(C)(C)C)c1nnc(S(=O)(=O)Cc2c(F)cccc2Cl)o1,460.11147,[M-H]-,60.0,test,CCC(C)C(NC(=O)OC(C)(C)C)c1nnc(S(=O)(=O)Cc2c(F)cccc2Cl)o1 +535809,CCC(C)C(NC(=O)OC(C)(C)C)c1nnc(S(=O)(=O)Cc2c(F)cccc2Cl)o1,460.11147,[M-H]-,15.0,test,CCC(C)C(NC(=O)OC(C)(C)C)c1nnc(S(=O)(=O)Cc2c(F)cccc2Cl)o1 +535810,CCC(C)C(NC(=O)OC(C)(C)C)c1nnc(S(=O)(=O)Cc2c(F)cccc2Cl)o1,460.11147,[M-H]-,20.0,test,CCC(C)C(NC(=O)OC(C)(C)C)c1nnc(S(=O)(=O)Cc2c(F)cccc2Cl)o1 +535811,CCC(C)C(NC(=O)OC(C)(C)C)c1nnc(S(=O)(=O)Cc2c(F)cccc2Cl)o1,496.08815,[M+Cl]-,20.0,test,CCC(C)C(NC(=O)OC(C)(C)C)c1nnc(S(=O)(=O)Cc2c(F)cccc2Cl)o1 +535812,CCC(C)C(NC(=O)OC(C)(C)C)c1nnc(S(=O)(=O)Cc2c(F)cccc2Cl)o1,496.08815,[M+Cl]-,20.0,test,CCC(C)C(NC(=O)OC(C)(C)C)c1nnc(S(=O)(=O)Cc2c(F)cccc2Cl)o1 +535813,CCC(C)C(NC(=O)OC(C)(C)C)c1nnc(S(=O)(=O)Cc2c(F)cccc2Cl)o1,496.08815,[M+Cl]-,15.0,test,CCC(C)C(NC(=O)OC(C)(C)C)c1nnc(S(=O)(=O)Cc2c(F)cccc2Cl)o1 +535814,CCC(C)C(NC(=O)OC(C)(C)C)c1nnc(S(=O)(=O)Cc2c(F)cccc2Cl)o1,506.11695,[M+FA]-,20.0,test,CCC(C)C(NC(=O)OC(C)(C)C)c1nnc(S(=O)(=O)Cc2c(F)cccc2Cl)o1 +535815,CCC(C)C(NC(=O)OC(C)(C)C)c1nnc(S(=O)(=O)Cc2c(F)cccc2Cl)o1,506.11695,[M+FA]-,20.0,test,CCC(C)C(NC(=O)OC(C)(C)C)c1nnc(S(=O)(=O)Cc2c(F)cccc2Cl)o1 +535816,CCC(C)C(NC(=O)OC(C)(C)C)c1nnc(S(=O)(=O)Cc2c(F)cccc2Cl)o1,506.11695,[M+FA]-,60.0,test,CCC(C)C(NC(=O)OC(C)(C)C)c1nnc(S(=O)(=O)Cc2c(F)cccc2Cl)o1 +535817,CCC(C)C(NC(=O)OC(C)(C)C)c1nnc(S(=O)(=O)Cc2c(F)cccc2Cl)o1,506.11695,[M+FA]-,15.0,test,CCC(C)C(NC(=O)OC(C)(C)C)c1nnc(S(=O)(=O)Cc2c(F)cccc2Cl)o1 +535818,CCC(C)C(NC(=O)OC(C)(C)C)c1nnc(S(=O)(=O)Cc2c(F)cccc2Cl)o1,506.11695,[M+FA]-,20.0,test,CCC(C)C(NC(=O)OC(C)(C)C)c1nnc(S(=O)(=O)Cc2c(F)cccc2Cl)o1 +535819,CC(C)[C@H](CO)Nc1nc(Nc2cc(Cl)ccc2)c2ncn(C(C)C)c2n1,389.18511,[M+H]+,20.0,test,CC(C)[C@H](CO)Nc1nc(Nc2cccc(Cl)c2)c2ncn(C(C)C)c2n1 +535820,CC(C)[C@H](CO)Nc1nc(Nc2cc(Cl)ccc2)c2ncn(C(C)C)c2n1,389.18511,[M+H]+,20.0,test,CC(C)[C@H](CO)Nc1nc(Nc2cccc(Cl)c2)c2ncn(C(C)C)c2n1 +535821,CC(C)[C@H](CO)Nc1nc(Nc2cc(Cl)ccc2)c2ncn(C(C)C)c2n1,389.18511,[M+H]+,60.0,test,CC(C)[C@H](CO)Nc1nc(Nc2cccc(Cl)c2)c2ncn(C(C)C)c2n1 +535822,CC(C)[C@H](CO)Nc1nc(Nc2cc(Cl)ccc2)c2ncn(C(C)C)c2n1,389.18511,[M+H]+,20.0,test,CC(C)[C@H](CO)Nc1nc(Nc2cccc(Cl)c2)c2ncn(C(C)C)c2n1 +535823,CC(C)[C@H](CO)Nc1nc(Nc2cc(Cl)ccc2)c2ncn(C(C)C)c2n1,389.18511,[M+H]+,45.0,test,CC(C)[C@H](CO)Nc1nc(Nc2cccc(Cl)c2)c2ncn(C(C)C)c2n1 +535824,CC(C)[C@H](CO)Nc1nc(Nc2cc(Cl)ccc2)c2ncn(C(C)C)c2n1,389.18511,[M+H]+,60.0,test,CC(C)[C@H](CO)Nc1nc(Nc2cccc(Cl)c2)c2ncn(C(C)C)c2n1 +535825,CC(C)[C@H](CO)Nc1nc(Nc2cc(Cl)ccc2)c2ncn(C(C)C)c2n1,389.18511,[M+H]+,20.0,test,CC(C)[C@H](CO)Nc1nc(Nc2cccc(Cl)c2)c2ncn(C(C)C)c2n1 +535826,CC(C)[C@H](CO)Nc1nc(Nc2cc(Cl)ccc2)c2ncn(C(C)C)c2n1,389.18511,[M+H]+,45.0,test,CC(C)[C@H](CO)Nc1nc(Nc2cccc(Cl)c2)c2ncn(C(C)C)c2n1 +535827,Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(n3nc(C(F)(F)F)n(C)c3=O)CC2)c1C,447.16722,[M+H]+,30.0,test,Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(n3nc(C(F)(F)F)n(C)c3=O)CC2)c1C +535828,Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(n3nc(C(F)(F)F)n(C)c3=O)CC2)c1C,447.16722,[M+H]+,30.0,test,Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(n3nc(C(F)(F)F)n(C)c3=O)CC2)c1C +535829,Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(n3nc(C(F)(F)F)n(C)c3=O)CC2)c1C,447.16722,[M+H]+,20.0,test,Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(n3nc(C(F)(F)F)n(C)c3=O)CC2)c1C +535830,Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(n3nc(C(F)(F)F)n(C)c3=O)CC2)c1C,447.16722,[M+H]+,60.0,test,Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(n3nc(C(F)(F)F)n(C)c3=O)CC2)c1C +535831,Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(n3nc(C(F)(F)F)n(C)c3=O)CC2)c1C,447.16722,[M+H]+,30.0,test,Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(n3nc(C(F)(F)F)n(C)c3=O)CC2)c1C +535832,Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(n3nc(C(F)(F)F)n(C)c3=O)CC2)c1C,447.16722,[M+H]+,60.0,test,Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(n3nc(C(F)(F)F)n(C)c3=O)CC2)c1C +535833,Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(n3nc(C(F)(F)F)n(C)c3=O)CC2)c1C,447.16722,[M+H]+,30.0,test,Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(n3nc(C(F)(F)F)n(C)c3=O)CC2)c1C +535834,Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(n3nc(C(F)(F)F)n(C)c3=O)CC2)c1C,447.16722,[M+H]+,20.0,test,Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(n3nc(C(F)(F)F)n(C)c3=O)CC2)c1C +535835,O=S(=O)(c1cnc(-c2ccccc2)s1)N1CCCC(N2CCCC2)CC1,392.1461,[M+H]+,20.0,test,O=S(=O)(c1cnc(-c2ccccc2)s1)N1CCCC(N2CCCC2)CC1 +535836,O=S(=O)(c1cnc(-c2ccccc2)s1)N1CCCC(N2CCCC2)CC1,392.1461,[M+H]+,20.0,test,O=S(=O)(c1cnc(-c2ccccc2)s1)N1CCCC(N2CCCC2)CC1 +535837,O=S(=O)(c1cnc(-c2ccccc2)s1)N1CCCC(N2CCCC2)CC1,392.1461,[M+H]+,30.0,test,O=S(=O)(c1cnc(-c2ccccc2)s1)N1CCCC(N2CCCC2)CC1 +535838,O=S(=O)(c1cnc(-c2ccccc2)s1)N1CCCC(N2CCCC2)CC1,392.1461,[M+H]+,60.0,test,O=S(=O)(c1cnc(-c2ccccc2)s1)N1CCCC(N2CCCC2)CC1 +535839,O=S(=O)(c1cnc(-c2ccccc2)s1)N1CCCC(N2CCCC2)CC1,392.1461,[M+H]+,15.0,test,O=S(=O)(c1cnc(-c2ccccc2)s1)N1CCCC(N2CCCC2)CC1 +535840,O=S(=O)(c1cnc(-c2ccccc2)s1)N1CCCC(N2CCCC2)CC1,392.1461,[M+H]+,20.0,test,O=S(=O)(c1cnc(-c2ccccc2)s1)N1CCCC(N2CCCC2)CC1 +535841,O=S(=O)(c1cnc(-c2ccccc2)s1)N1CCCC(N2CCCC2)CC1,392.1461,[M+H]+,60.0,test,O=S(=O)(c1cnc(-c2ccccc2)s1)N1CCCC(N2CCCC2)CC1 +535842,O=S(=O)(c1cnc(-c2ccccc2)s1)N1CCCC(N2CCCC2)CC1,392.1461,[M+H]+,20.0,test,O=S(=O)(c1cnc(-c2ccccc2)s1)N1CCCC(N2CCCC2)CC1 +535843,CN(C)S(=O)(=O)c1cnc(NCC2(c3ccccc3)CCOCC2)cc1,374.15439,[M-H]-,20.0,test,CN(C)S(=O)(=O)c1ccc(NCC2(c3ccccc3)CCOCC2)nc1 +535844,CN(C)S(=O)(=O)c1cnc(NCC2(c3ccccc3)CCOCC2)cc1,374.15439,[M-H]-,20.0,test,CN(C)S(=O)(=O)c1ccc(NCC2(c3ccccc3)CCOCC2)nc1 +535845,CN(C)S(=O)(=O)c1cnc(NCC2(c3ccccc3)CCOCC2)cc1,374.15439,[M-H]-,60.0,test,CN(C)S(=O)(=O)c1ccc(NCC2(c3ccccc3)CCOCC2)nc1 +535846,CN(C)S(=O)(=O)c1cnc(NCC2(c3ccccc3)CCOCC2)cc1,374.15439,[M-H]-,20.0,test,CN(C)S(=O)(=O)c1ccc(NCC2(c3ccccc3)CCOCC2)nc1 +535847,CN(C)S(=O)(=O)c1cnc(NCC2(c3ccccc3)CCOCC2)cc1,374.15439,[M-H]-,45.0,test,CN(C)S(=O)(=O)c1ccc(NCC2(c3ccccc3)CCOCC2)nc1 +535848,CN(C)S(=O)(=O)c1cnc(NCC2(c3ccccc3)CCOCC2)cc1,420.15987,[M+FA]-,20.0,test,CN(C)S(=O)(=O)c1ccc(NCC2(c3ccccc3)CCOCC2)nc1 +535849,CN(C)S(=O)(=O)c1cnc(NCC2(c3ccccc3)CCOCC2)cc1,420.15987,[M+FA]-,20.0,test,CN(C)S(=O)(=O)c1ccc(NCC2(c3ccccc3)CCOCC2)nc1 +535850,CN(C)S(=O)(=O)c1cnc(NCC2(c3ccccc3)CCOCC2)cc1,420.15987,[M+FA]-,60.0,test,CN(C)S(=O)(=O)c1ccc(NCC2(c3ccccc3)CCOCC2)nc1 +535851,CN(C)S(=O)(=O)c1cnc(NCC2(c3ccccc3)CCOCC2)cc1,420.15987,[M+FA]-,15.0,test,CN(C)S(=O)(=O)c1ccc(NCC2(c3ccccc3)CCOCC2)nc1 +535852,CN(C)S(=O)(=O)c1cnc(NCC2(c3ccccc3)CCOCC2)cc1,420.15987,[M+FA]-,20.0,test,CN(C)S(=O)(=O)c1ccc(NCC2(c3ccccc3)CCOCC2)nc1 +535853,CCCN(CCC)C(=O)c1ccc(NC(=O)c2c(COC)ncs2)cc1,374.15439,[M-H]-,20.0,test,CCCN(CCC)C(=O)c1ccc(NC(=O)c2scnc2COC)cc1 +535854,CCCN(CCC)C(=O)c1ccc(NC(=O)c2c(COC)ncs2)cc1,374.15439,[M-H]-,20.0,test,CCCN(CCC)C(=O)c1ccc(NC(=O)c2scnc2COC)cc1 +535855,CCCN(CCC)C(=O)c1ccc(NC(=O)c2c(COC)ncs2)cc1,374.15439,[M-H]-,60.0,test,CCCN(CCC)C(=O)c1ccc(NC(=O)c2scnc2COC)cc1 +535856,CCCN(CCC)C(=O)c1ccc(NC(=O)c2c(COC)ncs2)cc1,374.15439,[M-H]-,30.0,test,CCCN(CCC)C(=O)c1ccc(NC(=O)c2scnc2COC)cc1 +535857,CCCN(CCC)C(=O)c1ccc(NC(=O)c2c(COC)ncs2)cc1,374.15439,[M-H]-,20.0,test,CCCN(CCC)C(=O)c1ccc(NC(=O)c2scnc2COC)cc1 +535858,CCCN(CCC)C(=O)c1ccc(NC(=O)c2c(COC)ncs2)cc1,376.16894,[M+H]+,20.0,test,CCCN(CCC)C(=O)c1ccc(NC(=O)c2scnc2COC)cc1 +535859,CCCN(CCC)C(=O)c1ccc(NC(=O)c2c(COC)ncs2)cc1,376.16894,[M+H]+,20.0,test,CCCN(CCC)C(=O)c1ccc(NC(=O)c2scnc2COC)cc1 +535860,CCCN(CCC)C(=O)c1ccc(NC(=O)c2c(COC)ncs2)cc1,376.16894,[M+H]+,60.0,test,CCCN(CCC)C(=O)c1ccc(NC(=O)c2scnc2COC)cc1 +535861,CCCN(CCC)C(=O)c1ccc(NC(=O)c2c(COC)ncs2)cc1,376.16894,[M+H]+,30.0,test,CCCN(CCC)C(=O)c1ccc(NC(=O)c2scnc2COC)cc1 +535862,CCCN(CCC)C(=O)c1ccc(NC(=O)c2c(COC)ncs2)cc1,376.16894,[M+H]+,20.0,test,CCCN(CCC)C(=O)c1ccc(NC(=O)c2scnc2COC)cc1 +535863,CCCN(CCC)C(=O)c1ccc(NC(=O)c2c(COC)ncs2)cc1,376.16894,[M+H]+,60.0,test,CCCN(CCC)C(=O)c1ccc(NC(=O)c2scnc2COC)cc1 +535864,CCCN(CCC)C(=O)c1ccc(NC(=O)c2c(COC)ncs2)cc1,376.16894,[M+H]+,30.0,test,CCCN(CCC)C(=O)c1ccc(NC(=O)c2scnc2COC)cc1 +535865,CCCN(CCC)C(=O)c1ccc(NC(=O)c2c(COC)ncs2)cc1,376.16894,[M+H]+,20.0,test,CCCN(CCC)C(=O)c1ccc(NC(=O)c2scnc2COC)cc1 +535866,Cc1nocc1CN1CCOC2(CCS(=O)(=Nc3ccccc3)CC2)C1,376.16894,[M+H]+,20.0,test,Cc1nocc1CN1CCOC2(CCS(=O)(=Nc3ccccc3)CC2)C1 +535867,Cc1nocc1CN1CCOC2(CCS(=O)(=Nc3ccccc3)CC2)C1,376.16894,[M+H]+,20.0,test,Cc1nocc1CN1CCOC2(CCS(=O)(=Nc3ccccc3)CC2)C1 +535868,Cc1nocc1CN1CCOC2(CCS(=O)(=Nc3ccccc3)CC2)C1,376.16894,[M+H]+,60.0,test,Cc1nocc1CN1CCOC2(CCS(=O)(=Nc3ccccc3)CC2)C1 +535869,Cc1nocc1CN1CCOC2(CCS(=O)(=Nc3ccccc3)CC2)C1,376.16894,[M+H]+,30.0,test,Cc1nocc1CN1CCOC2(CCS(=O)(=Nc3ccccc3)CC2)C1 +535870,Cc1nocc1CN1CCOC2(CCS(=O)(=Nc3ccccc3)CC2)C1,376.16894,[M+H]+,20.0,test,Cc1nocc1CN1CCOC2(CCS(=O)(=Nc3ccccc3)CC2)C1 +535871,Cc1nocc1CN1CCOC2(CCS(=O)(=Nc3ccccc3)CC2)C1,376.16894,[M+H]+,60.0,test,Cc1nocc1CN1CCOC2(CCS(=O)(=Nc3ccccc3)CC2)C1 +535872,Cc1nocc1CN1CCOC2(CCS(=O)(=Nc3ccccc3)CC2)C1,376.16894,[M+H]+,30.0,test,Cc1nocc1CN1CCOC2(CCS(=O)(=Nc3ccccc3)CC2)C1 +535873,Cc1nocc1CN1CCOC2(CCS(=O)(=Nc3ccccc3)CC2)C1,376.16894,[M+H]+,20.0,test,Cc1nocc1CN1CCOC2(CCS(=O)(=Nc3ccccc3)CC2)C1 +535874,CN(C)S(=O)(=O)c1cnc(NCC2(c3ccccc3)CCOCC2)cc1,376.16894,[M+H]+,20.0,test,CN(C)S(=O)(=O)c1ccc(NCC2(c3ccccc3)CCOCC2)nc1 +535875,CN(C)S(=O)(=O)c1cnc(NCC2(c3ccccc3)CCOCC2)cc1,376.16894,[M+H]+,20.0,test,CN(C)S(=O)(=O)c1ccc(NCC2(c3ccccc3)CCOCC2)nc1 +535876,CN(C)S(=O)(=O)c1cnc(NCC2(c3ccccc3)CCOCC2)cc1,376.16894,[M+H]+,60.0,test,CN(C)S(=O)(=O)c1ccc(NCC2(c3ccccc3)CCOCC2)nc1 +535877,CN(C)S(=O)(=O)c1cnc(NCC2(c3ccccc3)CCOCC2)cc1,376.16894,[M+H]+,20.0,test,CN(C)S(=O)(=O)c1ccc(NCC2(c3ccccc3)CCOCC2)nc1 +535878,CN(C)S(=O)(=O)c1cnc(NCC2(c3ccccc3)CCOCC2)cc1,376.16894,[M+H]+,45.0,test,CN(C)S(=O)(=O)c1ccc(NCC2(c3ccccc3)CCOCC2)nc1 +535879,CN(C)S(=O)(=O)c1cnc(NCC2(c3ccccc3)CCOCC2)cc1,376.16894,[M+H]+,60.0,test,CN(C)S(=O)(=O)c1ccc(NCC2(c3ccccc3)CCOCC2)nc1 +535880,CN(C)S(=O)(=O)c1cnc(NCC2(c3ccccc3)CCOCC2)cc1,376.16894,[M+H]+,20.0,test,CN(C)S(=O)(=O)c1ccc(NCC2(c3ccccc3)CCOCC2)nc1 +535881,CN(C)S(=O)(=O)c1cnc(NCC2(c3ccccc3)CCOCC2)cc1,376.16894,[M+H]+,45.0,test,CN(C)S(=O)(=O)c1ccc(NCC2(c3ccccc3)CCOCC2)nc1 +535882,Cc1cc(S(=O)(=O)N2CCCC(Oc3nc(C)nc(C)c3)C2)c(C)cc1,376.16894,[M+H]+,20.0,test,Cc1ccc(C)c(S(=O)(=O)N2CCCC(Oc3cc(C)nc(C)n3)C2)c1 +535883,Cc1cc(S(=O)(=O)N2CCCC(Oc3nc(C)nc(C)c3)C2)c(C)cc1,376.16894,[M+H]+,20.0,test,Cc1ccc(C)c(S(=O)(=O)N2CCCC(Oc3cc(C)nc(C)n3)C2)c1 +535884,Cc1cc(S(=O)(=O)N2CCCC(Oc3nc(C)nc(C)c3)C2)c(C)cc1,376.16894,[M+H]+,30.0,test,Cc1ccc(C)c(S(=O)(=O)N2CCCC(Oc3cc(C)nc(C)n3)C2)c1 +535885,Cc1cc(S(=O)(=O)N2CCCC(Oc3nc(C)nc(C)c3)C2)c(C)cc1,376.16894,[M+H]+,60.0,test,Cc1ccc(C)c(S(=O)(=O)N2CCCC(Oc3cc(C)nc(C)n3)C2)c1 +535886,Cc1cc(S(=O)(=O)N2CCCC(Oc3nc(C)nc(C)c3)C2)c(C)cc1,376.16894,[M+H]+,15.0,test,Cc1ccc(C)c(S(=O)(=O)N2CCCC(Oc3cc(C)nc(C)n3)C2)c1 +535887,Cc1cc(S(=O)(=O)N2CCCC(Oc3nc(C)nc(C)c3)C2)c(C)cc1,376.16894,[M+H]+,20.0,test,Cc1ccc(C)c(S(=O)(=O)N2CCCC(Oc3cc(C)nc(C)n3)C2)c1 +535888,Cc1cc(S(=O)(=O)N2CCCC(Oc3nc(C)nc(C)c3)C2)c(C)cc1,376.16894,[M+H]+,60.0,test,Cc1ccc(C)c(S(=O)(=O)N2CCCC(Oc3cc(C)nc(C)n3)C2)c1 +535889,Cc1cc(S(=O)(=O)N2CCCC(Oc3nc(C)nc(C)c3)C2)c(C)cc1,376.16894,[M+H]+,20.0,test,Cc1ccc(C)c(S(=O)(=O)N2CCCC(Oc3cc(C)nc(C)n3)C2)c1 +535890,Cc1cnc(OC2CCN(S(=O)(=O)c3c(C)cc(C)cc3C)CC2)nc1,376.16894,[M+H]+,20.0,test,Cc1cnc(OC2CCN(S(=O)(=O)c3c(C)cc(C)cc3C)CC2)nc1 +535891,Cc1cnc(OC2CCN(S(=O)(=O)c3c(C)cc(C)cc3C)CC2)nc1,376.16894,[M+H]+,20.0,test,Cc1cnc(OC2CCN(S(=O)(=O)c3c(C)cc(C)cc3C)CC2)nc1 +535892,Cc1cnc(OC2CCN(S(=O)(=O)c3c(C)cc(C)cc3C)CC2)nc1,376.16894,[M+H]+,60.0,test,Cc1cnc(OC2CCN(S(=O)(=O)c3c(C)cc(C)cc3C)CC2)nc1 +535893,Cc1cnc(OC2CCN(S(=O)(=O)c3c(C)cc(C)cc3C)CC2)nc1,376.16894,[M+H]+,15.0,test,Cc1cnc(OC2CCN(S(=O)(=O)c3c(C)cc(C)cc3C)CC2)nc1 +535894,Cc1cnc(OC2CCN(S(=O)(=O)c3c(C)cc(C)cc3C)CC2)nc1,376.16894,[M+H]+,20.0,test,Cc1cnc(OC2CCN(S(=O)(=O)c3c(C)cc(C)cc3C)CC2)nc1 +535895,Cc1cccc(NC(=O)c2[nH]c(C)c(S(=O)(=O)N3CCCC3)c2C)c1C,374.15439,[M-H]-,20.0,test,Cc1cccc(NC(=O)c2[nH]c(C)c(S(=O)(=O)N3CCCC3)c2C)c1C +535896,Cc1cccc(NC(=O)c2[nH]c(C)c(S(=O)(=O)N3CCCC3)c2C)c1C,374.15439,[M-H]-,20.0,test,Cc1cccc(NC(=O)c2[nH]c(C)c(S(=O)(=O)N3CCCC3)c2C)c1C +535897,Cc1cccc(NC(=O)c2[nH]c(C)c(S(=O)(=O)N3CCCC3)c2C)c1C,374.15439,[M-H]-,60.0,test,Cc1cccc(NC(=O)c2[nH]c(C)c(S(=O)(=O)N3CCCC3)c2C)c1C +535898,Cc1cccc(NC(=O)c2[nH]c(C)c(S(=O)(=O)N3CCCC3)c2C)c1C,374.15439,[M-H]-,20.0,test,Cc1cccc(NC(=O)c2[nH]c(C)c(S(=O)(=O)N3CCCC3)c2C)c1C +535899,Cc1cccc(NC(=O)c2[nH]c(C)c(S(=O)(=O)N3CCCC3)c2C)c1C,374.15439,[M-H]-,60.0,test,Cc1cccc(NC(=O)c2[nH]c(C)c(S(=O)(=O)N3CCCC3)c2C)c1C +535900,Cc1cccc(NC(=O)c2[nH]c(C)c(S(=O)(=O)N3CCCC3)c2C)c1C,410.13106,[M+Cl]-,20.0,test,Cc1cccc(NC(=O)c2[nH]c(C)c(S(=O)(=O)N3CCCC3)c2C)c1C +535901,Cc1cccc(NC(=O)c2[nH]c(C)c(S(=O)(=O)N3CCCC3)c2C)c1C,410.13106,[M+Cl]-,20.0,test,Cc1cccc(NC(=O)c2[nH]c(C)c(S(=O)(=O)N3CCCC3)c2C)c1C +535902,Cc1cccc(NC(=O)c2[nH]c(C)c(S(=O)(=O)N3CCCC3)c2C)c1C,410.13106,[M+Cl]-,60.0,test,Cc1cccc(NC(=O)c2[nH]c(C)c(S(=O)(=O)N3CCCC3)c2C)c1C +535903,Cc1cccc(NC(=O)c2[nH]c(C)c(S(=O)(=O)N3CCCC3)c2C)c1C,410.13106,[M+Cl]-,15.0,test,Cc1cccc(NC(=O)c2[nH]c(C)c(S(=O)(=O)N3CCCC3)c2C)c1C +535904,Cc1cccc(NC(=O)c2[nH]c(C)c(S(=O)(=O)N3CCCC3)c2C)c1C,410.13106,[M+Cl]-,20.0,test,Cc1cccc(NC(=O)c2[nH]c(C)c(S(=O)(=O)N3CCCC3)c2C)c1C +535905,Cc1cc(C)c2nc(N(CCCN(C)C)C(=O)C3=COCCO3)sc2c1,376.16894,[M+H]+,20.0,test,Cc1cc(C)c2nc(N(CCCN(C)C)C(=O)C3=COCCO3)sc2c1 +535906,Cc1cc(C)c2nc(N(CCCN(C)C)C(=O)C3=COCCO3)sc2c1,376.16894,[M+H]+,20.0,test,Cc1cc(C)c2nc(N(CCCN(C)C)C(=O)C3=COCCO3)sc2c1 +535907,Cc1cc(C)c2nc(N(CCCN(C)C)C(=O)C3=COCCO3)sc2c1,376.16894,[M+H]+,60.0,test,Cc1cc(C)c2nc(N(CCCN(C)C)C(=O)C3=COCCO3)sc2c1 +535908,Cc1cc(C)c2nc(N(CCCN(C)C)C(=O)C3=COCCO3)sc2c1,376.16894,[M+H]+,30.0,test,Cc1cc(C)c2nc(N(CCCN(C)C)C(=O)C3=COCCO3)sc2c1 +535909,Cc1cc(C)c2nc(N(CCCN(C)C)C(=O)C3=COCCO3)sc2c1,376.16894,[M+H]+,20.0,test,Cc1cc(C)c2nc(N(CCCN(C)C)C(=O)C3=COCCO3)sc2c1 +535910,Cc1cc(C)c2nc(N(CCCN(C)C)C(=O)C3=COCCO3)sc2c1,376.16894,[M+H]+,30.0,test,Cc1cc(C)c2nc(N(CCCN(C)C)C(=O)C3=COCCO3)sc2c1 +535911,Cc1cc(C)c2nc(N(CCCN(C)C)C(=O)C3=COCCO3)sc2c1,376.16894,[M+H]+,60.0,test,Cc1cc(C)c2nc(N(CCCN(C)C)C(=O)C3=COCCO3)sc2c1 +535912,Cc1cc(C)c2nc(N(CCCN(C)C)C(=O)C3=COCCO3)sc2c1,376.16894,[M+H]+,20.0,test,Cc1cc(C)c2nc(N(CCCN(C)C)C(=O)C3=COCCO3)sc2c1 +535913,CCOc1ccccc1S(=O)(=O)NCC1CCN(c2ccccn2)CC1,376.16894,[M+H]+,20.0,test,CCOc1ccccc1S(=O)(=O)NCC1CCN(c2ccccn2)CC1 +535914,CCOc1ccccc1S(=O)(=O)NCC1CCN(c2ccccn2)CC1,376.16894,[M+H]+,20.0,test,CCOc1ccccc1S(=O)(=O)NCC1CCN(c2ccccn2)CC1 +535915,CCOc1ccccc1S(=O)(=O)NCC1CCN(c2ccccn2)CC1,376.16894,[M+H]+,45.0,test,CCOc1ccccc1S(=O)(=O)NCC1CCN(c2ccccn2)CC1 +535916,CCOc1ccccc1S(=O)(=O)NCC1CCN(c2ccccn2)CC1,376.16894,[M+H]+,60.0,test,CCOc1ccccc1S(=O)(=O)NCC1CCN(c2ccccn2)CC1 +535917,CCOc1ccccc1S(=O)(=O)NCC1CCN(c2ccccn2)CC1,376.16894,[M+H]+,20.0,test,CCOc1ccccc1S(=O)(=O)NCC1CCN(c2ccccn2)CC1 +535918,CCOc1ccccc1S(=O)(=O)NCC1CCN(c2ccccn2)CC1,376.16894,[M+H]+,60.0,test,CCOc1ccccc1S(=O)(=O)NCC1CCN(c2ccccn2)CC1 +535919,CCOc1ccccc1S(=O)(=O)NCC1CCN(c2ccccn2)CC1,376.16894,[M+H]+,45.0,test,CCOc1ccccc1S(=O)(=O)NCC1CCN(c2ccccn2)CC1 +535920,CCOc1ccccc1S(=O)(=O)NCC1CCN(c2ccccn2)CC1,376.16894,[M+H]+,20.0,test,CCOc1ccccc1S(=O)(=O)NCC1CCN(c2ccccn2)CC1 +535921,Cc1cccc(NC(=O)c2[nH]c(C)c(S(=O)(=O)N3CCCC3)c2C)c1C,376.16894,[M+H]+,20.0,test,Cc1cccc(NC(=O)c2[nH]c(C)c(S(=O)(=O)N3CCCC3)c2C)c1C +535922,Cc1cccc(NC(=O)c2[nH]c(C)c(S(=O)(=O)N3CCCC3)c2C)c1C,376.16894,[M+H]+,20.0,test,Cc1cccc(NC(=O)c2[nH]c(C)c(S(=O)(=O)N3CCCC3)c2C)c1C +535923,Cc1cccc(NC(=O)c2[nH]c(C)c(S(=O)(=O)N3CCCC3)c2C)c1C,376.16894,[M+H]+,60.0,test,Cc1cccc(NC(=O)c2[nH]c(C)c(S(=O)(=O)N3CCCC3)c2C)c1C +535924,Cc1cccc(NC(=O)c2[nH]c(C)c(S(=O)(=O)N3CCCC3)c2C)c1C,376.16894,[M+H]+,30.0,test,Cc1cccc(NC(=O)c2[nH]c(C)c(S(=O)(=O)N3CCCC3)c2C)c1C +535925,Cc1cccc(NC(=O)c2[nH]c(C)c(S(=O)(=O)N3CCCC3)c2C)c1C,376.16894,[M+H]+,20.0,test,Cc1cccc(NC(=O)c2[nH]c(C)c(S(=O)(=O)N3CCCC3)c2C)c1C +535926,Cc1cccc(NC(=O)c2[nH]c(C)c(S(=O)(=O)N3CCCC3)c2C)c1C,376.16894,[M+H]+,60.0,test,Cc1cccc(NC(=O)c2[nH]c(C)c(S(=O)(=O)N3CCCC3)c2C)c1C +535927,Cc1cccc(NC(=O)c2[nH]c(C)c(S(=O)(=O)N3CCCC3)c2C)c1C,376.16894,[M+H]+,30.0,test,Cc1cccc(NC(=O)c2[nH]c(C)c(S(=O)(=O)N3CCCC3)c2C)c1C +535928,Cc1cccc(NC(=O)c2[nH]c(C)c(S(=O)(=O)N3CCCC3)c2C)c1C,376.16894,[M+H]+,20.0,test,Cc1cccc(NC(=O)c2[nH]c(C)c(S(=O)(=O)N3CCCC3)c2C)c1C +535929,O=C(Cn1ccnc1-c1ccnc(N2CCSCC2)c1)NC1CCCC1,370.1707,[M-H]-,20.0,test,O=C(Cn1ccnc1-c1ccnc(N2CCSCC2)c1)NC1CCCC1 +535930,O=C(Cn1ccnc1-c1ccnc(N2CCSCC2)c1)NC1CCCC1,370.1707,[M-H]-,20.0,test,O=C(Cn1ccnc1-c1ccnc(N2CCSCC2)c1)NC1CCCC1 +535931,O=C(Cn1ccnc1-c1ccnc(N2CCSCC2)c1)NC1CCCC1,370.1707,[M-H]-,30.0,test,O=C(Cn1ccnc1-c1ccnc(N2CCSCC2)c1)NC1CCCC1 +535932,O=C(Cn1ccnc1-c1ccnc(N2CCSCC2)c1)NC1CCCC1,370.1707,[M-H]-,20.0,test,O=C(Cn1ccnc1-c1ccnc(N2CCSCC2)c1)NC1CCCC1 +535933,O=C(Cn1ccnc1-c1ccnc(N2CCSCC2)c1)NC1CCCC1,416.17618,[M+FA]-,20.0,test,O=C(Cn1ccnc1-c1ccnc(N2CCSCC2)c1)NC1CCCC1 +535934,O=C(Cn1ccnc1-c1ccnc(N2CCSCC2)c1)NC1CCCC1,416.17618,[M+FA]-,20.0,test,O=C(Cn1ccnc1-c1ccnc(N2CCSCC2)c1)NC1CCCC1 +535935,O=C(Cn1ccnc1-c1ccnc(N2CCSCC2)c1)NC1CCCC1,416.17618,[M+FA]-,60.0,test,O=C(Cn1ccnc1-c1ccnc(N2CCSCC2)c1)NC1CCCC1 +535936,O=C(Cn1ccnc1-c1ccnc(N2CCSCC2)c1)NC1CCCC1,416.17618,[M+FA]-,15.0,test,O=C(Cn1ccnc1-c1ccnc(N2CCSCC2)c1)NC1CCCC1 +535937,O=C(Cn1ccnc1-c1ccnc(N2CCSCC2)c1)NC1CCCC1,416.17618,[M+FA]-,20.0,test,O=C(Cn1ccnc1-c1ccnc(N2CCSCC2)c1)NC1CCCC1 +535938,CC1CCN(c2ccc(N3CCN(C(=O)c4cccs4)CC3)nn2)CC1,372.18526,[M+H]+,20.0,test,CC1CCN(c2ccc(N3CCN(C(=O)c4cccs4)CC3)nn2)CC1 +535939,CC1CCN(c2ccc(N3CCN(C(=O)c4cccs4)CC3)nn2)CC1,372.18526,[M+H]+,20.0,test,CC1CCN(c2ccc(N3CCN(C(=O)c4cccs4)CC3)nn2)CC1 +535940,CC1CCN(c2ccc(N3CCN(C(=O)c4cccs4)CC3)nn2)CC1,372.18526,[M+H]+,60.0,test,CC1CCN(c2ccc(N3CCN(C(=O)c4cccs4)CC3)nn2)CC1 +535941,CC1CCN(c2ccc(N3CCN(C(=O)c4cccs4)CC3)nn2)CC1,372.18526,[M+H]+,20.0,test,CC1CCN(c2ccc(N3CCN(C(=O)c4cccs4)CC3)nn2)CC1 +535942,CC1CCN(c2ccc(N3CCN(C(=O)c4cccs4)CC3)nn2)CC1,372.18526,[M+H]+,60.0,test,CC1CCN(c2ccc(N3CCN(C(=O)c4cccs4)CC3)nn2)CC1 +535943,CC1CCN(c2ccc(N3CCN(C(=O)c4cccs4)CC3)nn2)CC1,372.18526,[M+H]+,20.0,test,CC1CCN(c2ccc(N3CCN(C(=O)c4cccs4)CC3)nn2)CC1 +535944,O=C(Cn1ccnc1-c1ccnc(N2CCSCC2)c1)NC1CCCC1,372.18526,[M+H]+,20.0,test,O=C(Cn1ccnc1-c1ccnc(N2CCSCC2)c1)NC1CCCC1 +535945,O=C(Cn1ccnc1-c1ccnc(N2CCSCC2)c1)NC1CCCC1,372.18526,[M+H]+,20.0,test,O=C(Cn1ccnc1-c1ccnc(N2CCSCC2)c1)NC1CCCC1 +535946,O=C(Cn1ccnc1-c1ccnc(N2CCSCC2)c1)NC1CCCC1,372.18526,[M+H]+,60.0,test,O=C(Cn1ccnc1-c1ccnc(N2CCSCC2)c1)NC1CCCC1 +535947,O=C(Cn1ccnc1-c1ccnc(N2CCSCC2)c1)NC1CCCC1,372.18526,[M+H]+,20.0,test,O=C(Cn1ccnc1-c1ccnc(N2CCSCC2)c1)NC1CCCC1 +535948,O=C(Cn1ccnc1-c1ccnc(N2CCSCC2)c1)NC1CCCC1,372.18526,[M+H]+,60.0,test,O=C(Cn1ccnc1-c1ccnc(N2CCSCC2)c1)NC1CCCC1 +535949,O=C(Cn1ccnc1-c1ccnc(N2CCSCC2)c1)NC1CCCC1,372.18526,[M+H]+,20.0,test,O=C(Cn1ccnc1-c1ccnc(N2CCSCC2)c1)NC1CCCC1 +535950,CC(CCc1ccccc1)NC(C)C(O)c1ccc(O)cc1,282.18525,[M+H-H2O]+,20.0,test,CC(CCc1ccccc1)NC(C)C(O)c1ccc(O)cc1 +535951,CC(CCc1ccccc1)NC(C)C(O)c1ccc(O)cc1,282.18525,[M+H-H2O]+,20.0,test,CC(CCc1ccccc1)NC(C)C(O)c1ccc(O)cc1 +535952,CC(CCc1ccccc1)NC(C)C(O)c1ccc(O)cc1,282.18525,[M+H-H2O]+,60.0,test,CC(CCc1ccccc1)NC(C)C(O)c1ccc(O)cc1 +535953,CC(CCc1ccccc1)NC(C)C(O)c1ccc(O)cc1,282.18525,[M+H-H2O]+,30.0,test,CC(CCc1ccccc1)NC(C)C(O)c1ccc(O)cc1 +535954,CC(CCc1ccccc1)NC(C)C(O)c1ccc(O)cc1,282.18525,[M+H-H2O]+,20.0,test,CC(CCc1ccccc1)NC(C)C(O)c1ccc(O)cc1 +535955,CC(CCc1ccccc1)NC(C)C(O)c1ccc(O)cc1,300.19581,[M+H]+,20.0,test,CC(CCc1ccccc1)NC(C)C(O)c1ccc(O)cc1 +535956,CC(CCc1ccccc1)NC(C)C(O)c1ccc(O)cc1,300.19581,[M+H]+,20.0,test,CC(CCc1ccccc1)NC(C)C(O)c1ccc(O)cc1 +535957,CC(CCc1ccccc1)NC(C)C(O)c1ccc(O)cc1,300.19581,[M+H]+,60.0,test,CC(CCc1ccccc1)NC(C)C(O)c1ccc(O)cc1 +535958,CC(CCc1ccccc1)NC(C)C(O)c1ccc(O)cc1,300.19581,[M+H]+,30.0,test,CC(CCc1ccccc1)NC(C)C(O)c1ccc(O)cc1 +535959,CC(CCc1ccccc1)NC(C)C(O)c1ccc(O)cc1,300.19581,[M+H]+,20.0,test,CC(CCc1ccccc1)NC(C)C(O)c1ccc(O)cc1 +535960,CC(CCc1ccccc1)NC(C)C(O)c1ccc(O)cc1,300.19581,[M+H]+,60.0,test,CC(CCc1ccccc1)NC(C)C(O)c1ccc(O)cc1 +535961,CC(CCc1ccccc1)NC(C)C(O)c1ccc(O)cc1,300.19581,[M+H]+,30.0,test,CC(CCc1ccccc1)NC(C)C(O)c1ccc(O)cc1 +535962,CC(CCc1ccccc1)NC(C)C(O)c1ccc(O)cc1,300.19581,[M+H]+,20.0,test,CC(CCc1ccccc1)NC(C)C(O)c1ccc(O)cc1 +535963,CC(CCc1ccccc1)NC(C)C(O)c1ccc(O)cc1,282.18525,[M+H-H2O]+,20.0,test,CC(CCc1ccccc1)NC(C)C(O)c1ccc(O)cc1 +535964,CC(CCc1ccccc1)NC(C)C(O)c1ccc(O)cc1,282.18525,[M+H-H2O]+,20.0,test,CC(CCc1ccccc1)NC(C)C(O)c1ccc(O)cc1 +535965,CC(CCc1ccccc1)NC(C)C(O)c1ccc(O)cc1,282.18525,[M+H-H2O]+,60.0,test,CC(CCc1ccccc1)NC(C)C(O)c1ccc(O)cc1 +535966,CC(CCc1ccccc1)NC(C)C(O)c1ccc(O)cc1,282.18525,[M+H-H2O]+,30.0,test,CC(CCc1ccccc1)NC(C)C(O)c1ccc(O)cc1 +535967,CC(CCc1ccccc1)NC(C)C(O)c1ccc(O)cc1,282.18525,[M+H-H2O]+,20.0,test,CC(CCc1ccccc1)NC(C)C(O)c1ccc(O)cc1 +535968,CC(CCc1ccccc1)NC(C)C(O)c1ccc(O)cc1,300.19581,[M+H]+,20.0,test,CC(CCc1ccccc1)NC(C)C(O)c1ccc(O)cc1 +535969,CC(CCc1ccccc1)NC(C)C(O)c1ccc(O)cc1,300.19581,[M+H]+,20.0,test,CC(CCc1ccccc1)NC(C)C(O)c1ccc(O)cc1 +535970,CC(CCc1ccccc1)NC(C)C(O)c1ccc(O)cc1,300.19581,[M+H]+,60.0,test,CC(CCc1ccccc1)NC(C)C(O)c1ccc(O)cc1 +535971,CC(CCc1ccccc1)NC(C)C(O)c1ccc(O)cc1,300.19581,[M+H]+,30.0,test,CC(CCc1ccccc1)NC(C)C(O)c1ccc(O)cc1 +535972,CC(CCc1ccccc1)NC(C)C(O)c1ccc(O)cc1,300.19581,[M+H]+,20.0,test,CC(CCc1ccccc1)NC(C)C(O)c1ccc(O)cc1 +535973,CC(CCc1ccccc1)NC(C)C(O)c1ccc(O)cc1,300.19581,[M+H]+,60.0,test,CC(CCc1ccccc1)NC(C)C(O)c1ccc(O)cc1 +535974,CC(CCc1ccccc1)NC(C)C(O)c1ccc(O)cc1,300.19581,[M+H]+,30.0,test,CC(CCc1ccccc1)NC(C)C(O)c1ccc(O)cc1 +535975,CC(CCc1ccccc1)NC(C)C(O)c1ccc(O)cc1,300.19581,[M+H]+,20.0,test,CC(CCc1ccccc1)NC(C)C(O)c1ccc(O)cc1 +535976,CC1CCN(CC(O)COc2ccc3ccccc3c2)CC1,300.19581,[M+H]+,20.0,test,CC1CCN(CC(O)COc2ccc3ccccc3c2)CC1 +535977,CC1CCN(CC(O)COc2ccc3ccccc3c2)CC1,300.19581,[M+H]+,20.0,test,CC1CCN(CC(O)COc2ccc3ccccc3c2)CC1 +535978,CC1CCN(CC(O)COc2ccc3ccccc3c2)CC1,300.19581,[M+H]+,45.0,test,CC1CCN(CC(O)COc2ccc3ccccc3c2)CC1 +535979,CC1CCN(CC(O)COc2ccc3ccccc3c2)CC1,300.19581,[M+H]+,60.0,test,CC1CCN(CC(O)COc2ccc3ccccc3c2)CC1 +535980,CC1CCN(CC(O)COc2ccc3ccccc3c2)CC1,300.19581,[M+H]+,20.0,test,CC1CCN(CC(O)COc2ccc3ccccc3c2)CC1 +535981,CC1CCN(CC(O)COc2ccc3ccccc3c2)CC1,300.19581,[M+H]+,45.0,test,CC1CCN(CC(O)COc2ccc3ccccc3c2)CC1 +535982,CC1CCN(CC(O)COc2ccc3ccccc3c2)CC1,300.19581,[M+H]+,60.0,test,CC1CCN(CC(O)COc2ccc3ccccc3c2)CC1 +535983,CC1CCN(CC(O)COc2ccc3ccccc3c2)CC1,300.19581,[M+H]+,20.0,test,CC1CCN(CC(O)COc2ccc3ccccc3c2)CC1 +535984,O=C(O)[C@H](CC(=O)N1C[C@H]2CCCC[C@H]2C1)Cc1ccccc1,298.18016,[M+H-H2O]+,20.0,test,O=C(O)[C@H](CC(=O)N1C[C@H]2CCCC[C@H]2C1)Cc1ccccc1 +535985,O=C(O)[C@H](CC(=O)N1C[C@H]2CCCC[C@H]2C1)Cc1ccccc1,298.18016,[M+H-H2O]+,20.0,test,O=C(O)[C@H](CC(=O)N1C[C@H]2CCCC[C@H]2C1)Cc1ccccc1 +535986,O=C(O)[C@H](CC(=O)N1C[C@H]2CCCC[C@H]2C1)Cc1ccccc1,298.18016,[M+H-H2O]+,60.0,test,O=C(O)[C@H](CC(=O)N1C[C@H]2CCCC[C@H]2C1)Cc1ccccc1 +535987,O=C(O)[C@H](CC(=O)N1C[C@H]2CCCC[C@H]2C1)Cc1ccccc1,298.18016,[M+H-H2O]+,20.0,test,O=C(O)[C@H](CC(=O)N1C[C@H]2CCCC[C@H]2C1)Cc1ccccc1 +535988,O=C(O)[C@H](CC(=O)N1C[C@H]2CCCC[C@H]2C1)Cc1ccccc1,298.18016,[M+H-H2O]+,45.0,test,O=C(O)[C@H](CC(=O)N1C[C@H]2CCCC[C@H]2C1)Cc1ccccc1 +535989,O=C(O)[C@H](CC(=O)N1C[C@H]2CCCC[C@H]2C1)Cc1ccccc1,316.19072,[M+H]+,20.0,test,O=C(O)[C@H](CC(=O)N1C[C@H]2CCCC[C@H]2C1)Cc1ccccc1 +535990,O=C(O)[C@H](CC(=O)N1C[C@H]2CCCC[C@H]2C1)Cc1ccccc1,316.19072,[M+H]+,60.0,test,O=C(O)[C@H](CC(=O)N1C[C@H]2CCCC[C@H]2C1)Cc1ccccc1 +535991,O=C(O)[C@H](CC(=O)N1C[C@H]2CCCC[C@H]2C1)Cc1ccccc1,316.19072,[M+H]+,20.0,test,O=C(O)[C@H](CC(=O)N1C[C@H]2CCCC[C@H]2C1)Cc1ccccc1 +535992,O=C(O)[C@H](CC(=O)N1C[C@H]2CCCC[C@H]2C1)Cc1ccccc1,316.19072,[M+H]+,20.0,test,O=C(O)[C@H](CC(=O)N1C[C@H]2CCCC[C@H]2C1)Cc1ccccc1 +535993,O=C(O)[C@H](CC(=O)N1C[C@H]2CCCC[C@H]2C1)Cc1ccccc1,298.18016,[M+H-H2O]+,20.0,test,O=C(O)[C@H](CC(=O)N1C[C@H]2CCCC[C@H]2C1)Cc1ccccc1 +535994,O=C(O)[C@H](CC(=O)N1C[C@H]2CCCC[C@H]2C1)Cc1ccccc1,298.18016,[M+H-H2O]+,20.0,test,O=C(O)[C@H](CC(=O)N1C[C@H]2CCCC[C@H]2C1)Cc1ccccc1 +535995,O=C(O)[C@H](CC(=O)N1C[C@H]2CCCC[C@H]2C1)Cc1ccccc1,298.18016,[M+H-H2O]+,60.0,test,O=C(O)[C@H](CC(=O)N1C[C@H]2CCCC[C@H]2C1)Cc1ccccc1 +535996,O=C(O)[C@H](CC(=O)N1C[C@H]2CCCC[C@H]2C1)Cc1ccccc1,298.18016,[M+H-H2O]+,30.0,test,O=C(O)[C@H](CC(=O)N1C[C@H]2CCCC[C@H]2C1)Cc1ccccc1 +535997,O=C(O)[C@H](CC(=O)N1C[C@H]2CCCC[C@H]2C1)Cc1ccccc1,298.18016,[M+H-H2O]+,20.0,test,O=C(O)[C@H](CC(=O)N1C[C@H]2CCCC[C@H]2C1)Cc1ccccc1 +535998,O=C(O)[C@H](CC(=O)N1C[C@H]2CCCC[C@H]2C1)Cc1ccccc1,316.19072,[M+H]+,20.0,test,O=C(O)[C@H](CC(=O)N1C[C@H]2CCCC[C@H]2C1)Cc1ccccc1 +535999,O=C(O)[C@H](CC(=O)N1C[C@H]2CCCC[C@H]2C1)Cc1ccccc1,316.19072,[M+H]+,20.0,test,O=C(O)[C@H](CC(=O)N1C[C@H]2CCCC[C@H]2C1)Cc1ccccc1 +536000,O=C(O)[C@H](CC(=O)N1C[C@H]2CCCC[C@H]2C1)Cc1ccccc1,316.19072,[M+H]+,60.0,test,O=C(O)[C@H](CC(=O)N1C[C@H]2CCCC[C@H]2C1)Cc1ccccc1 +536001,O=C(O)[C@H](CC(=O)N1C[C@H]2CCCC[C@H]2C1)Cc1ccccc1,316.19072,[M+H]+,30.0,test,O=C(O)[C@H](CC(=O)N1C[C@H]2CCCC[C@H]2C1)Cc1ccccc1 +536002,O=C(O)[C@H](CC(=O)N1C[C@H]2CCCC[C@H]2C1)Cc1ccccc1,316.19072,[M+H]+,20.0,test,O=C(O)[C@H](CC(=O)N1C[C@H]2CCCC[C@H]2C1)Cc1ccccc1 +536003,O=C(O)[C@H](CC(=O)N1C[C@H]2CCCC[C@H]2C1)Cc1ccccc1,316.19072,[M+H]+,60.0,test,O=C(O)[C@H](CC(=O)N1C[C@H]2CCCC[C@H]2C1)Cc1ccccc1 +536004,O=C(O)[C@H](CC(=O)N1C[C@H]2CCCC[C@H]2C1)Cc1ccccc1,316.19072,[M+H]+,30.0,test,O=C(O)[C@H](CC(=O)N1C[C@H]2CCCC[C@H]2C1)Cc1ccccc1 +536005,O=C(O)[C@H](CC(=O)N1C[C@H]2CCCC[C@H]2C1)Cc1ccccc1,316.19072,[M+H]+,20.0,test,O=C(O)[C@H](CC(=O)N1C[C@H]2CCCC[C@H]2C1)Cc1ccccc1 +536006,COc1c(OC)cc2C3=CC(=O)C(CC(C)C)CN3CCc2c1,316.19072,[M+H]+,20.0,test,COc1cc2c(cc1OC)C1=CC(=O)C(CC(C)C)CN1CC2 +536007,COc1c(OC)cc2C3=CC(=O)C(CC(C)C)CN3CCc2c1,316.19072,[M+H]+,20.0,test,COc1cc2c(cc1OC)C1=CC(=O)C(CC(C)C)CN1CC2 +536008,COc1c(OC)cc2C3=CC(=O)C(CC(C)C)CN3CCc2c1,316.19072,[M+H]+,60.0,test,COc1cc2c(cc1OC)C1=CC(=O)C(CC(C)C)CN1CC2 +536009,COc1c(OC)cc2C3=CC(=O)C(CC(C)C)CN3CCc2c1,316.19072,[M+H]+,20.0,test,COc1cc2c(cc1OC)C1=CC(=O)C(CC(C)C)CN1CC2 +536010,COc1c(OC)cc2C3=CC(=O)C(CC(C)C)CN3CCc2c1,316.19072,[M+H]+,60.0,test,COc1cc2c(cc1OC)C1=CC(=O)C(CC(C)C)CN1CC2 +536011,COc1c(OC)cc2C3=CC(=O)C(CC(C)C)CN3CCc2c1,316.19072,[M+H]+,20.0,test,COc1cc2c(cc1OC)C1=CC(=O)C(CC(C)C)CN1CC2 +536012,O=C(CCCC/C=C/c1cc2c(cc1)OCO2)N1CCCCC1,316.19072,[M+H]+,20.0,test,O=C(CCCC/C=C/c1ccc2c(c1)OCO2)N1CCCCC1 +536013,O=C(CCCC/C=C/c1cc2c(cc1)OCO2)N1CCCCC1,316.19072,[M+H]+,20.0,test,O=C(CCCC/C=C/c1ccc2c(c1)OCO2)N1CCCCC1 +536014,O=C(CCCC/C=C/c1cc2c(cc1)OCO2)N1CCCCC1,316.19072,[M+H]+,60.0,test,O=C(CCCC/C=C/c1ccc2c(c1)OCO2)N1CCCCC1 +536015,O=C(CCCC/C=C/c1cc2c(cc1)OCO2)N1CCCCC1,316.19072,[M+H]+,20.0,test,O=C(CCCC/C=C/c1ccc2c(c1)OCO2)N1CCCCC1 +536016,O=C(CCCC/C=C/c1cc2c(cc1)OCO2)N1CCCCC1,316.19072,[M+H]+,45.0,test,O=C(CCCC/C=C/c1ccc2c(c1)OCO2)N1CCCCC1 +536017,O=C(CCCC/C=C/c1cc2c(cc1)OCO2)N1CCCCC1,316.19072,[M+H]+,60.0,test,O=C(CCCC/C=C/c1ccc2c(c1)OCO2)N1CCCCC1 +536018,O=C(CCCC/C=C/c1cc2c(cc1)OCO2)N1CCCCC1,316.19072,[M+H]+,20.0,test,O=C(CCCC/C=C/c1ccc2c(c1)OCO2)N1CCCCC1 +536019,O=C(CCCC/C=C/c1cc2c(cc1)OCO2)N1CCCCC1,316.19072,[M+H]+,45.0,test,O=C(CCCC/C=C/c1ccc2c(c1)OCO2)N1CCCCC1 +536020,O=C(CCCC/C=C/c1cc2c(cc1)OCO2)N1CCCCC1,338.17266,[M+Na]+,20.0,test,O=C(CCCC/C=C/c1ccc2c(c1)OCO2)N1CCCCC1 +536021,O=C(CCCC/C=C/c1cc2c(cc1)OCO2)N1CCCCC1,338.17266,[M+Na]+,20.0,test,O=C(CCCC/C=C/c1ccc2c(c1)OCO2)N1CCCCC1 +536022,O=C(CCCC/C=C/c1cc2c(cc1)OCO2)N1CCCCC1,338.17266,[M+Na]+,60.0,test,O=C(CCCC/C=C/c1ccc2c(c1)OCO2)N1CCCCC1 +536023,O=C(CCCC/C=C/c1cc2c(cc1)OCO2)N1CCCCC1,338.17266,[M+Na]+,30.0,test,O=C(CCCC/C=C/c1ccc2c(c1)OCO2)N1CCCCC1 +536024,O=C(CCCC/C=C/c1cc2c(cc1)OCO2)N1CCCCC1,338.17266,[M+Na]+,20.0,test,O=C(CCCC/C=C/c1ccc2c(c1)OCO2)N1CCCCC1 +536025,CCC(C(=O)NCCC(O)c1cc(C)oc1C)c1ccccc1,360.18165,[M+FA]-,20.0,test,CCC(C(=O)NCCC(O)c1cc(C)oc1C)c1ccccc1 +536026,CCC(C(=O)NCCC(O)c1cc(C)oc1C)c1ccccc1,360.18165,[M+FA]-,20.0,test,CCC(C(=O)NCCC(O)c1cc(C)oc1C)c1ccccc1 +536027,CCC(C(=O)NCCC(O)c1cc(C)oc1C)c1ccccc1,360.18165,[M+FA]-,60.0,test,CCC(C(=O)NCCC(O)c1cc(C)oc1C)c1ccccc1 +536028,CCC(C(=O)NCCC(O)c1cc(C)oc1C)c1ccccc1,360.18165,[M+FA]-,15.0,test,CCC(C(=O)NCCC(O)c1cc(C)oc1C)c1ccccc1 +536029,CCC(C(=O)NCCC(O)c1cc(C)oc1C)c1ccccc1,360.18165,[M+FA]-,20.0,test,CCC(C(=O)NCCC(O)c1cc(C)oc1C)c1ccccc1 +536030,COc1cc2c(cc1OC)C1=CC(=O)C(CC(C)C)CN1CC2,316.19072,[M+H]+,20.0,test,COc1cc2c(cc1OC)C1=CC(=O)C(CC(C)C)CN1CC2 +536031,COc1cc2c(cc1OC)C1=CC(=O)C(CC(C)C)CN1CC2,316.19072,[M+H]+,20.0,test,COc1cc2c(cc1OC)C1=CC(=O)C(CC(C)C)CN1CC2 +536032,COc1cc2c(cc1OC)C1=CC(=O)C(CC(C)C)CN1CC2,316.19072,[M+H]+,60.0,test,COc1cc2c(cc1OC)C1=CC(=O)C(CC(C)C)CN1CC2 +536033,COc1cc2c(cc1OC)C1=CC(=O)C(CC(C)C)CN1CC2,316.19072,[M+H]+,20.0,test,COc1cc2c(cc1OC)C1=CC(=O)C(CC(C)C)CN1CC2 +536034,COc1cc2c(cc1OC)C1=CC(=O)C(CC(C)C)CN1CC2,316.19072,[M+H]+,60.0,test,COc1cc2c(cc1OC)C1=CC(=O)C(CC(C)C)CN1CC2 +536035,CCc1ccc(C(=O)OCC(=O)NCCC2=CCCCC2)cc1,316.19072,[M+H]+,20.0,test,CCc1ccc(C(=O)OCC(=O)NCCC2=CCCCC2)cc1 +536036,CCc1ccc(C(=O)OCC(=O)NCCC2=CCCCC2)cc1,316.19072,[M+H]+,20.0,test,CCc1ccc(C(=O)OCC(=O)NCCC2=CCCCC2)cc1 +536037,CCc1ccc(C(=O)OCC(=O)NCCC2=CCCCC2)cc1,316.19072,[M+H]+,60.0,test,CCc1ccc(C(=O)OCC(=O)NCCC2=CCCCC2)cc1 +536038,CCc1ccc(C(=O)OCC(=O)NCCC2=CCCCC2)cc1,316.19072,[M+H]+,30.0,test,CCc1ccc(C(=O)OCC(=O)NCCC2=CCCCC2)cc1 +536039,CCc1ccc(C(=O)OCC(=O)NCCC2=CCCCC2)cc1,316.19072,[M+H]+,20.0,test,CCc1ccc(C(=O)OCC(=O)NCCC2=CCCCC2)cc1 +536040,CCc1ccc(C(=O)OCC(=O)NCCC2=CCCCC2)cc1,316.19072,[M+H]+,30.0,test,CCc1ccc(C(=O)OCC(=O)NCCC2=CCCCC2)cc1 +536041,CCc1ccc(C(=O)OCC(=O)NCCC2=CCCCC2)cc1,316.19072,[M+H]+,60.0,test,CCc1ccc(C(=O)OCC(=O)NCCC2=CCCCC2)cc1 +536042,CCc1ccc(C(=O)OCC(=O)NCCC2=CCCCC2)cc1,316.19072,[M+H]+,20.0,test,CCc1ccc(C(=O)OCC(=O)NCCC2=CCCCC2)cc1 +536043,CCCc1cc2c(cc1NC(=O)CC1CC3CCC1C3)OCO2,316.19072,[M+H]+,20.0,test,CCCc1cc2c(cc1NC(=O)CC1CC3CCC1C3)OCO2 +536044,CCCc1cc2c(cc1NC(=O)CC1CC3CCC1C3)OCO2,316.19072,[M+H]+,20.0,test,CCCc1cc2c(cc1NC(=O)CC1CC3CCC1C3)OCO2 +536045,CCCc1cc2c(cc1NC(=O)CC1CC3CCC1C3)OCO2,316.19072,[M+H]+,45.0,test,CCCc1cc2c(cc1NC(=O)CC1CC3CCC1C3)OCO2 +536046,CCCc1cc2c(cc1NC(=O)CC1CC3CCC1C3)OCO2,316.19072,[M+H]+,60.0,test,CCCc1cc2c(cc1NC(=O)CC1CC3CCC1C3)OCO2 +536047,CCCc1cc2c(cc1NC(=O)CC1CC3CCC1C3)OCO2,316.19072,[M+H]+,20.0,test,CCCc1cc2c(cc1NC(=O)CC1CC3CCC1C3)OCO2 +536048,CC(C)Cn1ncnc1CN1CC(CC(=O)N(C)C)c2c1ccc(Cl)c2,376.18986,[M+H]+,20.0,test,CC(C)Cn1ncnc1CN1CC(CC(=O)N(C)C)c2cc(Cl)ccc21 +536049,CC(C)Cn1ncnc1CN1CC(CC(=O)N(C)C)c2c1ccc(Cl)c2,376.18986,[M+H]+,20.0,test,CC(C)Cn1ncnc1CN1CC(CC(=O)N(C)C)c2cc(Cl)ccc21 +536050,CC(C)Cn1ncnc1CN1CC(CC(=O)N(C)C)c2c1ccc(Cl)c2,376.18986,[M+H]+,60.0,test,CC(C)Cn1ncnc1CN1CC(CC(=O)N(C)C)c2cc(Cl)ccc21 +536051,CC(C)Cn1ncnc1CN1CC(CC(=O)N(C)C)c2c1ccc(Cl)c2,376.18986,[M+H]+,30.0,test,CC(C)Cn1ncnc1CN1CC(CC(=O)N(C)C)c2cc(Cl)ccc21 +536052,CC(C)Cn1ncnc1CN1CC(CC(=O)N(C)C)c2c1ccc(Cl)c2,376.18986,[M+H]+,20.0,test,CC(C)Cn1ncnc1CN1CC(CC(=O)N(C)C)c2cc(Cl)ccc21 +536053,CC(C)Cn1ncnc1CN1CC(CC(=O)N(C)C)c2c1ccc(Cl)c2,376.18986,[M+H]+,60.0,test,CC(C)Cn1ncnc1CN1CC(CC(=O)N(C)C)c2cc(Cl)ccc21 +536054,CC(C)Cn1ncnc1CN1CC(CC(=O)N(C)C)c2c1ccc(Cl)c2,376.18986,[M+H]+,30.0,test,CC(C)Cn1ncnc1CN1CC(CC(=O)N(C)C)c2cc(Cl)ccc21 +536055,CC(C)Cn1ncnc1CN1CC(CC(=O)N(C)C)c2c1ccc(Cl)c2,376.18986,[M+H]+,20.0,test,CC(C)Cn1ncnc1CN1CC(CC(=O)N(C)C)c2cc(Cl)ccc21 +536056,CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,855.84972,[M+Cl]-,20.0,test,CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I +536057,CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,855.84972,[M+Cl]-,20.0,test,CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I +536058,CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,855.84972,[M+Cl]-,60.0,test,CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I +536059,CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,855.84972,[M+Cl]-,30.0,test,CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I +536060,CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,855.84972,[M+Cl]-,20.0,test,CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I +536061,CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,865.87853,[M+FA]-,20.0,test,CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I +536062,CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,865.87853,[M+FA]-,20.0,test,CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I +536063,CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,865.87853,[M+FA]-,60.0,test,CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I +536064,CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,865.87853,[M+FA]-,15.0,test,CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I +536065,CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,865.87853,[M+FA]-,20.0,test,CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I +536066,CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,865.87853,[M+FA]-,60.0,test,CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I +536067,CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,865.87853,[M+FA]-,15.0,test,CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I +536068,CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,865.87853,[M+FA]-,20.0,test,CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I +536069,CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,821.8876,[M+H]+,20.0,test,CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I +536070,CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,821.8876,[M+H]+,60.0,test,CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I +536071,CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,821.8876,[M+H]+,20.0,test,CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I +536072,CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,821.8876,[M+H]+,60.0,test,CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I +536073,CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,821.8876,[M+H]+,20.0,test,CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I +536074,CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,855.84972,[M+Cl]-,20.0,test,CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I +536075,CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,855.84972,[M+Cl]-,20.0,test,CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I +536076,CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,855.84972,[M+Cl]-,60.0,test,CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I +536077,CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,855.84972,[M+Cl]-,30.0,test,CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I +536078,CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,855.84972,[M+Cl]-,20.0,test,CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I +536079,CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,865.87853,[M+FA]-,20.0,test,CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I +536080,CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,865.87853,[M+FA]-,20.0,test,CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I +536081,CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,865.87853,[M+FA]-,60.0,test,CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I +536082,CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,865.87853,[M+FA]-,15.0,test,CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I +536083,CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,865.87853,[M+FA]-,20.0,test,CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I +536084,CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,821.8876,[M+H]+,20.0,test,CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I +536085,CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,821.8876,[M+H]+,60.0,test,CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I +536086,CC(CC(=O)N1CCC(NC(=O)C2CC2)CC1)c1ccccc1,315.2067,[M+H]+,20.0,test,CC(CC(=O)N1CCC(NC(=O)C2CC2)CC1)c1ccccc1 +536087,CC(CC(=O)N1CCC(NC(=O)C2CC2)CC1)c1ccccc1,315.2067,[M+H]+,20.0,test,CC(CC(=O)N1CCC(NC(=O)C2CC2)CC1)c1ccccc1 +536088,CC(CC(=O)N1CCC(NC(=O)C2CC2)CC1)c1ccccc1,315.2067,[M+H]+,30.0,test,CC(CC(=O)N1CCC(NC(=O)C2CC2)CC1)c1ccccc1 +536089,CC(CC(=O)N1CCC(NC(=O)C2CC2)CC1)c1ccccc1,315.2067,[M+H]+,60.0,test,CC(CC(=O)N1CCC(NC(=O)C2CC2)CC1)c1ccccc1 +536090,CC(CC(=O)N1CCC(NC(=O)C2CC2)CC1)c1ccccc1,315.2067,[M+H]+,20.0,test,CC(CC(=O)N1CCC(NC(=O)C2CC2)CC1)c1ccccc1 +536091,CC(CC(=O)N1CCC(NC(=O)C2CC2)CC1)c1ccccc1,315.2067,[M+H]+,30.0,test,CC(CC(=O)N1CCC(NC(=O)C2CC2)CC1)c1ccccc1 +536092,CC(CC(=O)N1CCC(NC(=O)C2CC2)CC1)c1ccccc1,315.2067,[M+H]+,60.0,test,CC(CC(=O)N1CCC(NC(=O)C2CC2)CC1)c1ccccc1 +536093,CC(CC(=O)N1CCC(NC(=O)C2CC2)CC1)c1ccccc1,315.2067,[M+H]+,20.0,test,CC(CC(=O)N1CCC(NC(=O)C2CC2)CC1)c1ccccc1 +536094,COc1ccccc1N1CCC(NC(=O)C(C2CC2)C2CC2)C1,315.2067,[M+H]+,20.0,test,COc1ccccc1N1CCC(NC(=O)C(C2CC2)C2CC2)C1 +536095,COc1ccccc1N1CCC(NC(=O)C(C2CC2)C2CC2)C1,315.2067,[M+H]+,20.0,test,COc1ccccc1N1CCC(NC(=O)C(C2CC2)C2CC2)C1 +536096,COc1ccccc1N1CCC(NC(=O)C(C2CC2)C2CC2)C1,315.2067,[M+H]+,30.0,test,COc1ccccc1N1CCC(NC(=O)C(C2CC2)C2CC2)C1 +536097,COc1ccccc1N1CCC(NC(=O)C(C2CC2)C2CC2)C1,315.2067,[M+H]+,60.0,test,COc1ccccc1N1CCC(NC(=O)C(C2CC2)C2CC2)C1 +536098,COc1ccccc1N1CCC(NC(=O)C(C2CC2)C2CC2)C1,315.2067,[M+H]+,20.0,test,COc1ccccc1N1CCC(NC(=O)C(C2CC2)C2CC2)C1 +536099,COc1ccccc1N1CCC(NC(=O)C(C2CC2)C2CC2)C1,315.2067,[M+H]+,45.0,test,COc1ccccc1N1CCC(NC(=O)C(C2CC2)C2CC2)C1 +536100,COc1ccccc1N1CCC(NC(=O)C(C2CC2)C2CC2)C1,315.2067,[M+H]+,60.0,test,COc1ccccc1N1CCC(NC(=O)C(C2CC2)C2CC2)C1 +536101,COc1ccccc1N1CCC(NC(=O)C(C2CC2)C2CC2)C1,315.2067,[M+H]+,20.0,test,COc1ccccc1N1CCC(NC(=O)C(C2CC2)C2CC2)C1 +536102,O=C(NCc1ccccc1)[C@@H]1CCCN1C(=O)C1CCCCC1,315.2067,[M+H]+,20.0,test,O=C(NCc1ccccc1)[C@@H]1CCCN1C(=O)C1CCCCC1 +536103,O=C(NCc1ccccc1)[C@@H]1CCCN1C(=O)C1CCCCC1,315.2067,[M+H]+,20.0,test,O=C(NCc1ccccc1)[C@@H]1CCCN1C(=O)C1CCCCC1 +536104,O=C(NCc1ccccc1)[C@@H]1CCCN1C(=O)C1CCCCC1,315.2067,[M+H]+,60.0,test,O=C(NCc1ccccc1)[C@@H]1CCCN1C(=O)C1CCCCC1 +536105,O=C(NCc1ccccc1)[C@@H]1CCCN1C(=O)C1CCCCC1,315.2067,[M+H]+,15.0,test,O=C(NCc1ccccc1)[C@@H]1CCCN1C(=O)C1CCCCC1 +536106,O=C(NCc1ccccc1)[C@@H]1CCCN1C(=O)C1CCCCC1,315.2067,[M+H]+,20.0,test,O=C(NCc1ccccc1)[C@@H]1CCCN1C(=O)C1CCCCC1 +536107,O=C(NCc1ccccc1)[C@@H]1CCCN1C(=O)C1CCCCC1,337.18865,[M+Na]+,20.0,test,O=C(NCc1ccccc1)[C@@H]1CCCN1C(=O)C1CCCCC1 +536108,O=C(NCc1ccccc1)[C@@H]1CCCN1C(=O)C1CCCCC1,337.18865,[M+Na]+,20.0,test,O=C(NCc1ccccc1)[C@@H]1CCCN1C(=O)C1CCCCC1 +536109,O=C(CCC1CCCC1)Nc1ccc(CC(=O)NC2CC2)cc1,313.19215,[M-H]-,20.0,test,O=C(CCC1CCCC1)Nc1ccc(CC(=O)NC2CC2)cc1 +536110,O=C(CCC1CCCC1)Nc1ccc(CC(=O)NC2CC2)cc1,313.19215,[M-H]-,20.0,test,O=C(CCC1CCCC1)Nc1ccc(CC(=O)NC2CC2)cc1 +536111,O=C(CCC1CCCC1)Nc1ccc(CC(=O)NC2CC2)cc1,313.19215,[M-H]-,45.0,test,O=C(CCC1CCCC1)Nc1ccc(CC(=O)NC2CC2)cc1 +536112,O=C(CCC1CCCC1)Nc1ccc(CC(=O)NC2CC2)cc1,313.19215,[M-H]-,60.0,test,O=C(CCC1CCCC1)Nc1ccc(CC(=O)NC2CC2)cc1 +536113,O=C(CCC1CCCC1)Nc1ccc(CC(=O)NC2CC2)cc1,313.19215,[M-H]-,20.0,test,O=C(CCC1CCCC1)Nc1ccc(CC(=O)NC2CC2)cc1 +536114,O=C(CCC1CCCC1)Nc1ccc(CC(=O)NC2CC2)cc1,359.19763,[M+FA]-,15.0,test,O=C(CCC1CCCC1)Nc1ccc(CC(=O)NC2CC2)cc1 +536115,O=C(CCC1CCCC1)Nc1ccc(CC(=O)NC2CC2)cc1,359.19763,[M+FA]-,15.0,test,O=C(CCC1CCCC1)Nc1ccc(CC(=O)NC2CC2)cc1 +536116,O=C(CCC1CCCC1)Nc1ccc(CC(=O)NC2CC2)cc1,359.19763,[M+FA]-,60.0,test,O=C(CCC1CCCC1)Nc1ccc(CC(=O)NC2CC2)cc1 +536117,O=C(CCC1CCCC1)Nc1ccc(CC(=O)NC2CC2)cc1,359.19763,[M+FA]-,20.0,test,O=C(CCC1CCCC1)Nc1ccc(CC(=O)NC2CC2)cc1 +536118,O=C(CCC1CCCC1)Nc1ccc(CC(=O)NC2CC2)cc1,359.19763,[M+FA]-,15.0,test,O=C(CCC1CCCC1)Nc1ccc(CC(=O)NC2CC2)cc1 +536119,O=C(CC1CCCCC1)NCC1CC(=O)N(c2ccccc2)C1,313.19215,[M-H]-,20.0,test,O=C(CC1CCCCC1)NCC1CC(=O)N(c2ccccc2)C1 +536120,O=C(CC1CCCCC1)NCC1CC(=O)N(c2ccccc2)C1,313.19215,[M-H]-,20.0,test,O=C(CC1CCCCC1)NCC1CC(=O)N(c2ccccc2)C1 +536121,O=C(CC1CCCCC1)NCC1CC(=O)N(c2ccccc2)C1,313.19215,[M-H]-,45.0,test,O=C(CC1CCCCC1)NCC1CC(=O)N(c2ccccc2)C1 +536122,O=C(CC1CCCCC1)NCC1CC(=O)N(c2ccccc2)C1,313.19215,[M-H]-,60.0,test,O=C(CC1CCCCC1)NCC1CC(=O)N(c2ccccc2)C1 +536123,O=C(CC1CCCCC1)NCC1CC(=O)N(c2ccccc2)C1,313.19215,[M-H]-,20.0,test,O=C(CC1CCCCC1)NCC1CC(=O)N(c2ccccc2)C1 +536124,O=C(CC1CCCCC1)NCC1CC(=O)N(c2ccccc2)C1,359.19763,[M+FA]-,20.0,test,O=C(CC1CCCCC1)NCC1CC(=O)N(c2ccccc2)C1 +536125,O=C(CC1CCCCC1)NCC1CC(=O)N(c2ccccc2)C1,359.19763,[M+FA]-,20.0,test,O=C(CC1CCCCC1)NCC1CC(=O)N(c2ccccc2)C1 +536126,O=C(CC1CCCCC1)NCC1CC(=O)N(c2ccccc2)C1,359.19763,[M+FA]-,60.0,test,O=C(CC1CCCCC1)NCC1CC(=O)N(c2ccccc2)C1 +536127,O=C(CC1CCCCC1)NCC1CC(=O)N(c2ccccc2)C1,359.19763,[M+FA]-,15.0,test,O=C(CC1CCCCC1)NCC1CC(=O)N(c2ccccc2)C1 +536128,O=C(CC1CCCCC1)NCC1CC(=O)N(c2ccccc2)C1,359.19763,[M+FA]-,20.0,test,O=C(CC1CCCCC1)NCC1CC(=O)N(c2ccccc2)C1 +536129,O=C(CC1CCCCC1)NCC1CC(=O)N(c2ccccc2)C1,359.19763,[M+FA]-,15.0,test,O=C(CC1CCCCC1)NCC1CC(=O)N(c2ccccc2)C1 +536130,O=C(CC1CCCCC1)NCC1CC(=O)N(c2ccccc2)C1,359.19763,[M+FA]-,20.0,test,O=C(CC1CCCCC1)NCC1CC(=O)N(c2ccccc2)C1 +536131,O=C(CC1CCCCC1)NCC1CC(=O)N(c2ccccc2)C1,359.19763,[M+FA]-,60.0,test,O=C(CC1CCCCC1)NCC1CC(=O)N(c2ccccc2)C1 +536132,CC1(C)CC(=O)C=C(NNC(=O)c2ccc(C(C)(C)C)cc2)C1,313.19215,[M-H]-,20.0,test,CC1(C)CC(=O)C=C(NNC(=O)c2ccc(C(C)(C)C)cc2)C1 +536133,CC1(C)CC(=O)C=C(NNC(=O)c2ccc(C(C)(C)C)cc2)C1,313.19215,[M-H]-,20.0,test,CC1(C)CC(=O)C=C(NNC(=O)c2ccc(C(C)(C)C)cc2)C1 +536134,CC1(C)CC(=O)C=C(NNC(=O)c2ccc(C(C)(C)C)cc2)C1,313.19215,[M-H]-,60.0,test,CC1(C)CC(=O)C=C(NNC(=O)c2ccc(C(C)(C)C)cc2)C1 +536135,CC1(C)CC(=O)C=C(NNC(=O)c2ccc(C(C)(C)C)cc2)C1,313.19215,[M-H]-,20.0,test,CC1(C)CC(=O)C=C(NNC(=O)c2ccc(C(C)(C)C)cc2)C1 +536136,CC1(C)CC(=O)C=C(NNC(=O)c2ccc(C(C)(C)C)cc2)C1,313.19215,[M-H]-,20.0,test,CC1(C)CC(=O)C=C(NNC(=O)c2ccc(C(C)(C)C)cc2)C1 +536137,CC1(C)CC(=O)C=C(NNC(=O)c2ccc(C(C)(C)C)cc2)C1,313.19215,[M-H]-,60.0,test,CC1(C)CC(=O)C=C(NNC(=O)c2ccc(C(C)(C)C)cc2)C1 +536138,CCCCC(CC)CNC(=O)c1c(-c2ccccc2)noc1C,315.2067,[M+H]+,20.0,test,CCCCC(CC)CNC(=O)c1c(-c2ccccc2)noc1C +536139,CCCCC(CC)CNC(=O)c1c(-c2ccccc2)noc1C,315.2067,[M+H]+,20.0,test,CCCCC(CC)CNC(=O)c1c(-c2ccccc2)noc1C +536140,CCCCC(CC)CNC(=O)c1c(-c2ccccc2)noc1C,315.2067,[M+H]+,60.0,test,CCCCC(CC)CNC(=O)c1c(-c2ccccc2)noc1C +536141,CCCCC(CC)CNC(=O)c1c(-c2ccccc2)noc1C,315.2067,[M+H]+,30.0,test,CCCCC(CC)CNC(=O)c1c(-c2ccccc2)noc1C +536142,CCCCC(CC)CNC(=O)c1c(-c2ccccc2)noc1C,315.2067,[M+H]+,20.0,test,CCCCC(CC)CNC(=O)c1c(-c2ccccc2)noc1C +536143,Cc1ccc(N2C(=O)CC(NC3CCCC(C)C3C)C2=O)cc1,337.18865,[M+Na]+,20.0,test,Cc1ccc(N2C(=O)CC(NC3CCCC(C)C3C)C2=O)cc1 +536144,Cc1ccc(N2C(=O)CC(NC3CCCC(C)C3C)C2=O)cc1,337.18865,[M+Na]+,20.0,test,Cc1ccc(N2C(=O)CC(NC3CCCC(C)C3C)C2=O)cc1 +536145,Cc1ccc(N2C(=O)CC(NC3CCCC(C)C3C)C2=O)cc1,337.18865,[M+Na]+,30.0,test,Cc1ccc(N2C(=O)CC(NC3CCCC(C)C3C)C2=O)cc1 +536146,Cc1ccc(N2C(=O)CC(NC3CCCC(C)C3C)C2=O)cc1,337.18865,[M+Na]+,60.0,test,Cc1ccc(N2C(=O)CC(NC3CCCC(C)C3C)C2=O)cc1 +536147,Cc1ccc(N2C(=O)CC(NC3CCCC(C)C3C)C2=O)cc1,337.18865,[M+Na]+,15.0,test,Cc1ccc(N2C(=O)CC(NC3CCCC(C)C3C)C2=O)cc1 +536148,Cc1ccc(N2C(=O)CC(NC3CCCC(C)C3C)C2=O)cc1,337.18865,[M+Na]+,20.0,test,Cc1ccc(N2C(=O)CC(NC3CCCC(C)C3C)C2=O)cc1 +536149,Cc1ccc(N2C(=O)CC(NC3CCCC(C)C3C)C2=O)cc1,337.18865,[M+Na]+,60.0,test,Cc1ccc(N2C(=O)CC(NC3CCCC(C)C3C)C2=O)cc1 +536150,Cc1ccc(N2C(=O)CC(NC3CCCC(C)C3C)C2=O)cc1,337.18865,[M+Na]+,20.0,test,Cc1ccc(N2C(=O)CC(NC3CCCC(C)C3C)C2=O)cc1 +536151,O=C(CCC1CCCC1)Nc1ccc(CC(=O)NC2CC2)cc1,315.2067,[M+H]+,20.0,test,O=C(CCC1CCCC1)Nc1ccc(CC(=O)NC2CC2)cc1 +536152,O=C(CCC1CCCC1)Nc1ccc(CC(=O)NC2CC2)cc1,315.2067,[M+H]+,20.0,test,O=C(CCC1CCCC1)Nc1ccc(CC(=O)NC2CC2)cc1 +536153,O=C(CCC1CCCC1)Nc1ccc(CC(=O)NC2CC2)cc1,315.2067,[M+H]+,60.0,test,O=C(CCC1CCCC1)Nc1ccc(CC(=O)NC2CC2)cc1 +536154,O=C(CCC1CCCC1)Nc1ccc(CC(=O)NC2CC2)cc1,315.2067,[M+H]+,30.0,test,O=C(CCC1CCCC1)Nc1ccc(CC(=O)NC2CC2)cc1 +536155,O=C(CCC1CCCC1)Nc1ccc(CC(=O)NC2CC2)cc1,315.2067,[M+H]+,20.0,test,O=C(CCC1CCCC1)Nc1ccc(CC(=O)NC2CC2)cc1 +536156,CC(C(=O)Nc1c2c(cc3c1CCC3)CCC2)N1CCOCC1,315.2067,[M+H]+,20.0,test,CC(C(=O)Nc1c2c(cc3c1CCC3)CCC2)N1CCOCC1 +536157,CC(C(=O)Nc1c2c(cc3c1CCC3)CCC2)N1CCOCC1,315.2067,[M+H]+,20.0,test,CC(C(=O)Nc1c2c(cc3c1CCC3)CCC2)N1CCOCC1 +536158,CC(C(=O)Nc1c2c(cc3c1CCC3)CCC2)N1CCOCC1,315.2067,[M+H]+,60.0,test,CC(C(=O)Nc1c2c(cc3c1CCC3)CCC2)N1CCOCC1 +536159,CC(C(=O)Nc1c2c(cc3c1CCC3)CCC2)N1CCOCC1,315.2067,[M+H]+,30.0,test,CC(C(=O)Nc1c2c(cc3c1CCC3)CCC2)N1CCOCC1 +536160,CC(C(=O)Nc1c2c(cc3c1CCC3)CCC2)N1CCOCC1,315.2067,[M+H]+,20.0,test,CC(C(=O)Nc1c2c(cc3c1CCC3)CCC2)N1CCOCC1 +536161,CC(C(=O)Nc1c2c(cc3c1CCC3)CCC2)N1CCOCC1,315.2067,[M+H]+,30.0,test,CC(C(=O)Nc1c2c(cc3c1CCC3)CCC2)N1CCOCC1 +536162,CC(C(=O)Nc1c2c(cc3c1CCC3)CCC2)N1CCOCC1,315.2067,[M+H]+,60.0,test,CC(C(=O)Nc1c2c(cc3c1CCC3)CCC2)N1CCOCC1 +536163,CC(C(=O)Nc1c2c(cc3c1CCC3)CCC2)N1CCOCC1,315.2067,[M+H]+,20.0,test,CC(C(=O)Nc1c2c(cc3c1CCC3)CCC2)N1CCOCC1 +536164,CC1(C)CC(=O)C=C(NNC(=O)c2ccc(C(C)(C)C)cc2)C1,315.2067,[M+H]+,20.0,test,CC1(C)CC(=O)C=C(NNC(=O)c2ccc(C(C)(C)C)cc2)C1 +536165,CC1(C)CC(=O)C=C(NNC(=O)c2ccc(C(C)(C)C)cc2)C1,315.2067,[M+H]+,20.0,test,CC1(C)CC(=O)C=C(NNC(=O)c2ccc(C(C)(C)C)cc2)C1 +536166,CC1(C)CC(=O)C=C(NNC(=O)c2ccc(C(C)(C)C)cc2)C1,315.2067,[M+H]+,45.0,test,CC1(C)CC(=O)C=C(NNC(=O)c2ccc(C(C)(C)C)cc2)C1 +536167,CC1(C)CC(=O)C=C(NNC(=O)c2ccc(C(C)(C)C)cc2)C1,315.2067,[M+H]+,60.0,test,CC1(C)CC(=O)C=C(NNC(=O)c2ccc(C(C)(C)C)cc2)C1 +536168,CC1(C)CC(=O)C=C(NNC(=O)c2ccc(C(C)(C)C)cc2)C1,315.2067,[M+H]+,20.0,test,CC1(C)CC(=O)C=C(NNC(=O)c2ccc(C(C)(C)C)cc2)C1 +536169,CC1(C)CC(=O)C=C(NNC(=O)c2ccc(C(C)(C)C)cc2)C1,315.2067,[M+H]+,45.0,test,CC1(C)CC(=O)C=C(NNC(=O)c2ccc(C(C)(C)C)cc2)C1 +536170,CC1(C)CC(=O)C=C(NNC(=O)c2ccc(C(C)(C)C)cc2)C1,315.2067,[M+H]+,20.0,test,CC1(C)CC(=O)C=C(NNC(=O)c2ccc(C(C)(C)C)cc2)C1 +536171,CC1(C)CC(=O)C=C(NNC(=O)c2ccc(C(C)(C)C)cc2)C1,315.2067,[M+H]+,60.0,test,CC1(C)CC(=O)C=C(NNC(=O)c2ccc(C(C)(C)C)cc2)C1 +536172,O=C(CC1CCCCC1)NCC1CC(=O)N(c2ccccc2)C1,315.2067,[M+H]+,20.0,test,O=C(CC1CCCCC1)NCC1CC(=O)N(c2ccccc2)C1 +536173,O=C(CC1CCCCC1)NCC1CC(=O)N(c2ccccc2)C1,315.2067,[M+H]+,20.0,test,O=C(CC1CCCCC1)NCC1CC(=O)N(c2ccccc2)C1 +536174,O=C(CC1CCCCC1)NCC1CC(=O)N(c2ccccc2)C1,315.2067,[M+H]+,30.0,test,O=C(CC1CCCCC1)NCC1CC(=O)N(c2ccccc2)C1 +536175,O=C(CC1CCCCC1)NCC1CC(=O)N(c2ccccc2)C1,315.2067,[M+H]+,60.0,test,O=C(CC1CCCCC1)NCC1CC(=O)N(c2ccccc2)C1 +536176,O=C(CC1CCCCC1)NCC1CC(=O)N(c2ccccc2)C1,315.2067,[M+H]+,15.0,test,O=C(CC1CCCCC1)NCC1CC(=O)N(c2ccccc2)C1 +536177,O=C(CC1CCCCC1)NCC1CC(=O)N(c2ccccc2)C1,315.2067,[M+H]+,20.0,test,O=C(CC1CCCCC1)NCC1CC(=O)N(c2ccccc2)C1 +536178,O=C(CC1CCCCC1)NCC1CC(=O)N(c2ccccc2)C1,315.2067,[M+H]+,20.0,test,O=C(CC1CCCCC1)NCC1CC(=O)N(c2ccccc2)C1 +536179,O=C(CC1CCCCC1)NCC1CC(=O)N(c2ccccc2)C1,315.2067,[M+H]+,60.0,test,O=C(CC1CCCCC1)NCC1CC(=O)N(c2ccccc2)C1 +536180,CCN1CCN(CC(O)COc2cccc3ccccc23)CC1,315.2067,[M+H]+,20.0,test,CCN1CCN(CC(O)COc2cccc3ccccc23)CC1 +536181,CCN1CCN(CC(O)COc2cccc3ccccc23)CC1,315.2067,[M+H]+,20.0,test,CCN1CCN(CC(O)COc2cccc3ccccc23)CC1 +536182,CCN1CCN(CC(O)COc2cccc3ccccc23)CC1,315.2067,[M+H]+,45.0,test,CCN1CCN(CC(O)COc2cccc3ccccc23)CC1 +536183,CCN1CCN(CC(O)COc2cccc3ccccc23)CC1,315.2067,[M+H]+,60.0,test,CCN1CCN(CC(O)COc2cccc3ccccc23)CC1 +536184,CCN1CCN(CC(O)COc2cccc3ccccc23)CC1,315.2067,[M+H]+,20.0,test,CCN1CCN(CC(O)COc2cccc3ccccc23)CC1 +536185,CCN1CCN(CC(O)COc2cccc3ccccc23)CC1,315.2067,[M+H]+,20.0,test,CCN1CCN(CC(O)COc2cccc3ccccc23)CC1 +536186,CCN1CCN(CC(O)COc2cccc3ccccc23)CC1,315.2067,[M+H]+,60.0,test,CCN1CCN(CC(O)COc2cccc3ccccc23)CC1 +536187,CCN1CCN(CC(O)COc2cccc3ccccc23)CC1,315.2067,[M+H]+,45.0,test,CCN1CCN(CC(O)COc2cccc3ccccc23)CC1 +536188,CC(NC(=O)c1ccc(-c2ccn[nH]2)s1)C1(N2CCOCC2)CCCC1,373.17037,[M-H]-,20.0,test,CC(NC(=O)c1ccc(-c2ccn[nH]2)s1)C1(N2CCOCC2)CCCC1 +536189,CC(NC(=O)c1ccc(-c2ccn[nH]2)s1)C1(N2CCOCC2)CCCC1,373.17037,[M-H]-,20.0,test,CC(NC(=O)c1ccc(-c2ccn[nH]2)s1)C1(N2CCOCC2)CCCC1 +536190,CC(NC(=O)c1ccc(-c2ccn[nH]2)s1)C1(N2CCOCC2)CCCC1,373.17037,[M-H]-,60.0,test,CC(NC(=O)c1ccc(-c2ccn[nH]2)s1)C1(N2CCOCC2)CCCC1 +536191,CC(NC(=O)c1ccc(-c2ccn[nH]2)s1)C1(N2CCOCC2)CCCC1,373.17037,[M-H]-,20.0,test,CC(NC(=O)c1ccc(-c2ccn[nH]2)s1)C1(N2CCOCC2)CCCC1 +536192,CC(NC(=O)c1ccc(-c2ccn[nH]2)s1)C1(N2CCOCC2)CCCC1,373.17037,[M-H]-,45.0,test,CC(NC(=O)c1ccc(-c2ccn[nH]2)s1)C1(N2CCOCC2)CCCC1 +536193,CC(NC(=O)c1ccc(-c2ccn[nH]2)s1)C1(N2CCOCC2)CCCC1,373.17037,[M-H]-,60.0,test,CC(NC(=O)c1ccc(-c2ccn[nH]2)s1)C1(N2CCOCC2)CCCC1 +536194,CC(NC(=O)c1ccc(-c2ccn[nH]2)s1)C1(N2CCOCC2)CCCC1,373.17037,[M-H]-,20.0,test,CC(NC(=O)c1ccc(-c2ccn[nH]2)s1)C1(N2CCOCC2)CCCC1 +536195,CC(NC(=O)c1ccc(-c2ccn[nH]2)s1)C1(N2CCOCC2)CCCC1,373.17037,[M-H]-,45.0,test,CC(NC(=O)c1ccc(-c2ccn[nH]2)s1)C1(N2CCOCC2)CCCC1 +536196,CC(NC(=O)c1ccc(-c2ccn[nH]2)s1)C1(N2CCOCC2)CCCC1,375.18492,[M+H]+,20.0,test,CC(NC(=O)c1ccc(-c2ccn[nH]2)s1)C1(N2CCOCC2)CCCC1 +536197,CC(NC(=O)c1ccc(-c2ccn[nH]2)s1)C1(N2CCOCC2)CCCC1,375.18492,[M+H]+,20.0,test,CC(NC(=O)c1ccc(-c2ccn[nH]2)s1)C1(N2CCOCC2)CCCC1 +536198,CC(NC(=O)c1ccc(-c2ccn[nH]2)s1)C1(N2CCOCC2)CCCC1,375.18492,[M+H]+,60.0,test,CC(NC(=O)c1ccc(-c2ccn[nH]2)s1)C1(N2CCOCC2)CCCC1 +536199,CC(NC(=O)c1ccc(-c2ccn[nH]2)s1)C1(N2CCOCC2)CCCC1,375.18492,[M+H]+,30.0,test,CC(NC(=O)c1ccc(-c2ccn[nH]2)s1)C1(N2CCOCC2)CCCC1 +536200,CC(NC(=O)c1ccc(-c2ccn[nH]2)s1)C1(N2CCOCC2)CCCC1,375.18492,[M+H]+,20.0,test,CC(NC(=O)c1ccc(-c2ccn[nH]2)s1)C1(N2CCOCC2)CCCC1 +536201,CC(NC(=O)c1ccc(-c2ccn[nH]2)s1)C1(N2CCOCC2)CCCC1,375.18492,[M+H]+,60.0,test,CC(NC(=O)c1ccc(-c2ccn[nH]2)s1)C1(N2CCOCC2)CCCC1 +536202,CC(NC(=O)c1ccc(-c2ccn[nH]2)s1)C1(N2CCOCC2)CCCC1,375.18492,[M+H]+,30.0,test,CC(NC(=O)c1ccc(-c2ccn[nH]2)s1)C1(N2CCOCC2)CCCC1 +536203,CC(NC(=O)c1ccc(-c2ccn[nH]2)s1)C1(N2CCOCC2)CCCC1,375.18492,[M+H]+,20.0,test,CC(NC(=O)c1ccc(-c2ccn[nH]2)s1)C1(N2CCOCC2)CCCC1 +536204,COc1ccc(-n2c(C)nnc2SCC(=O)N2C(C)CCCC2C)cc1,375.18492,[M+H]+,20.0,test,COc1ccc(-n2c(C)nnc2SCC(=O)N2C(C)CCCC2C)cc1 +536205,COc1ccc(-n2c(C)nnc2SCC(=O)N2C(C)CCCC2C)cc1,375.18492,[M+H]+,20.0,test,COc1ccc(-n2c(C)nnc2SCC(=O)N2C(C)CCCC2C)cc1 +536206,COc1ccc(-n2c(C)nnc2SCC(=O)N2C(C)CCCC2C)cc1,375.18492,[M+H]+,60.0,test,COc1ccc(-n2c(C)nnc2SCC(=O)N2C(C)CCCC2C)cc1 +536207,COc1ccc(-n2c(C)nnc2SCC(=O)N2C(C)CCCC2C)cc1,375.18492,[M+H]+,30.0,test,COc1ccc(-n2c(C)nnc2SCC(=O)N2C(C)CCCC2C)cc1 +536208,COc1ccc(-n2c(C)nnc2SCC(=O)N2C(C)CCCC2C)cc1,375.18492,[M+H]+,20.0,test,COc1ccc(-n2c(C)nnc2SCC(=O)N2C(C)CCCC2C)cc1 +536209,CCN1CCCC1CNC(=O)c1nc(CCS(=O)(=O)c2ccc(OC)cc2)no1,421.15512,[M-H]-,20.0,test,CCN1CCCC1CNC(=O)c1nc(CCS(=O)(=O)c2ccc(OC)cc2)no1 +536210,CCN1CCCC1CNC(=O)c1nc(CCS(=O)(=O)c2ccc(OC)cc2)no1,421.15512,[M-H]-,60.0,test,CCN1CCCC1CNC(=O)c1nc(CCS(=O)(=O)c2ccc(OC)cc2)no1 +536211,CCN1CCCC1CNC(=O)c1nc(CCS(=O)(=O)c2ccc(OC)cc2)no1,421.15512,[M-H]-,15.0,test,CCN1CCCC1CNC(=O)c1nc(CCS(=O)(=O)c2ccc(OC)cc2)no1 +536212,CCN1CCCC1CNC(=O)c1nc(CCS(=O)(=O)c2ccc(OC)cc2)no1,421.15512,[M-H]-,20.0,test,CCN1CCCC1CNC(=O)c1nc(CCS(=O)(=O)c2ccc(OC)cc2)no1 +536213,CCN1CCCC1CNC(=O)c1nc(CCS(=O)(=O)c2ccc(OC)cc2)no1,457.13179,[M+Cl]-,20.0,test,CCN1CCCC1CNC(=O)c1nc(CCS(=O)(=O)c2ccc(OC)cc2)no1 +536214,CCN1CCCC1CNC(=O)c1nc(CCS(=O)(=O)c2ccc(OC)cc2)no1,457.13179,[M+Cl]-,20.0,test,CCN1CCCC1CNC(=O)c1nc(CCS(=O)(=O)c2ccc(OC)cc2)no1 +536215,CCN1CCCC1CNC(=O)c1nc(CCS(=O)(=O)c2ccc(OC)cc2)no1,457.13179,[M+Cl]-,60.0,test,CCN1CCCC1CNC(=O)c1nc(CCS(=O)(=O)c2ccc(OC)cc2)no1 +536216,CCN1CCCC1CNC(=O)c1nc(CCS(=O)(=O)c2ccc(OC)cc2)no1,457.13179,[M+Cl]-,15.0,test,CCN1CCCC1CNC(=O)c1nc(CCS(=O)(=O)c2ccc(OC)cc2)no1 +536217,CCN1CCCC1CNC(=O)c1nc(CCS(=O)(=O)c2ccc(OC)cc2)no1,457.13179,[M+Cl]-,20.0,test,CCN1CCCC1CNC(=O)c1nc(CCS(=O)(=O)c2ccc(OC)cc2)no1 +536218,CCN1CCCC1CNC(=O)c1nc(CCS(=O)(=O)c2ccc(OC)cc2)no1,423.16967,[M+H]+,20.0,test,CCN1CCCC1CNC(=O)c1nc(CCS(=O)(=O)c2ccc(OC)cc2)no1 +536219,CCN1CCCC1CNC(=O)c1nc(CCS(=O)(=O)c2ccc(OC)cc2)no1,423.16967,[M+H]+,20.0,test,CCN1CCCC1CNC(=O)c1nc(CCS(=O)(=O)c2ccc(OC)cc2)no1 +536220,CCN1CCCC1CNC(=O)c1nc(CCS(=O)(=O)c2ccc(OC)cc2)no1,423.16967,[M+H]+,60.0,test,CCN1CCCC1CNC(=O)c1nc(CCS(=O)(=O)c2ccc(OC)cc2)no1 +536221,CCN1CCCC1CNC(=O)c1nc(CCS(=O)(=O)c2ccc(OC)cc2)no1,423.16967,[M+H]+,30.0,test,CCN1CCCC1CNC(=O)c1nc(CCS(=O)(=O)c2ccc(OC)cc2)no1 +536222,CCN1CCCC1CNC(=O)c1nc(CCS(=O)(=O)c2ccc(OC)cc2)no1,423.16967,[M+H]+,20.0,test,CCN1CCCC1CNC(=O)c1nc(CCS(=O)(=O)c2ccc(OC)cc2)no1 +536223,CCN1CCCC1CNC(=O)c1nc(CCS(=O)(=O)c2ccc(OC)cc2)no1,423.16967,[M+H]+,30.0,test,CCN1CCCC1CNC(=O)c1nc(CCS(=O)(=O)c2ccc(OC)cc2)no1 +536224,CCN1CCCC1CNC(=O)c1nc(CCS(=O)(=O)c2ccc(OC)cc2)no1,423.16967,[M+H]+,60.0,test,CCN1CCCC1CNC(=O)c1nc(CCS(=O)(=O)c2ccc(OC)cc2)no1 +536225,CCN1CCCC1CNC(=O)c1nc(CCS(=O)(=O)c2ccc(OC)cc2)no1,423.16967,[M+H]+,20.0,test,CCN1CCCC1CNC(=O)c1nc(CCS(=O)(=O)c2ccc(OC)cc2)no1 +536226,Cc1cc(C)nc(N2CCN(c3nc(C4CC4)nc(C)c3C)CC2)n1,339.22917,[M+H]+,20.0,test,Cc1cc(C)nc(N2CCN(c3nc(C4CC4)nc(C)c3C)CC2)n1 +536227,Cc1cc(C)nc(N2CCN(c3nc(C4CC4)nc(C)c3C)CC2)n1,339.22917,[M+H]+,20.0,test,Cc1cc(C)nc(N2CCN(c3nc(C4CC4)nc(C)c3C)CC2)n1 +536228,Cc1cc(C)nc(N2CCN(c3nc(C4CC4)nc(C)c3C)CC2)n1,339.22917,[M+H]+,45.0,test,Cc1cc(C)nc(N2CCN(c3nc(C4CC4)nc(C)c3C)CC2)n1 +536229,Cc1cc(C)nc(N2CCN(c3nc(C4CC4)nc(C)c3C)CC2)n1,339.22917,[M+H]+,60.0,test,Cc1cc(C)nc(N2CCN(c3nc(C4CC4)nc(C)c3C)CC2)n1 +536230,Cc1cc(C)nc(N2CCN(c3nc(C4CC4)nc(C)c3C)CC2)n1,339.22917,[M+H]+,20.0,test,Cc1cc(C)nc(N2CCN(c3nc(C4CC4)nc(C)c3C)CC2)n1 +536231,Cc1cc(N2CCCC2)nc(N2CCN(Cc3cccnc3)CC2)n1,339.22917,[M+H]+,20.0,test,Cc1cc(N2CCCC2)nc(N2CCN(Cc3cccnc3)CC2)n1 +536232,Cc1cc(N2CCCC2)nc(N2CCN(Cc3cccnc3)CC2)n1,339.22917,[M+H]+,20.0,test,Cc1cc(N2CCCC2)nc(N2CCN(Cc3cccnc3)CC2)n1 +536233,Cc1cc(N2CCCC2)nc(N2CCN(Cc3cccnc3)CC2)n1,339.22917,[M+H]+,45.0,test,Cc1cc(N2CCCC2)nc(N2CCN(Cc3cccnc3)CC2)n1 +536234,Cc1cc(N2CCCC2)nc(N2CCN(Cc3cccnc3)CC2)n1,339.22917,[M+H]+,60.0,test,Cc1cc(N2CCCC2)nc(N2CCN(Cc3cccnc3)CC2)n1 +536235,Cc1cc(N2CCCC2)nc(N2CCN(Cc3cccnc3)CC2)n1,339.22917,[M+H]+,20.0,test,Cc1cc(N2CCCC2)nc(N2CCN(Cc3cccnc3)CC2)n1 +536236,Cc1cc(N2CCCC2)nc(N2CCN(Cc3cccnc3)CC2)n1,339.22917,[M+H]+,45.0,test,Cc1cc(N2CCCC2)nc(N2CCN(Cc3cccnc3)CC2)n1 +536237,Cc1cc(N2CCCC2)nc(N2CCN(Cc3cccnc3)CC2)n1,339.22917,[M+H]+,60.0,test,Cc1cc(N2CCCC2)nc(N2CCN(Cc3cccnc3)CC2)n1 +536238,Cc1cc(N2CCCC2)nc(N2CCN(Cc3cccnc3)CC2)n1,339.22917,[M+H]+,20.0,test,Cc1cc(N2CCCC2)nc(N2CCN(Cc3cccnc3)CC2)n1 +536239,Cc1cnc(N(C)C2CCCN(c3cc(C4CCC4)ncn3)C2)nc1,339.22917,[M+H]+,20.0,test,Cc1cnc(N(C)C2CCCN(c3cc(C4CCC4)ncn3)C2)nc1 +536240,Cc1cnc(N(C)C2CCCN(c3cc(C4CCC4)ncn3)C2)nc1,339.22917,[M+H]+,20.0,test,Cc1cnc(N(C)C2CCCN(c3cc(C4CCC4)ncn3)C2)nc1 +536241,Cc1cnc(N(C)C2CCCN(c3cc(C4CCC4)ncn3)C2)nc1,339.22917,[M+H]+,45.0,test,Cc1cnc(N(C)C2CCCN(c3cc(C4CCC4)ncn3)C2)nc1 +536242,Cc1cnc(N(C)C2CCCN(c3cc(C4CCC4)ncn3)C2)nc1,339.22917,[M+H]+,60.0,test,Cc1cnc(N(C)C2CCCN(c3cc(C4CCC4)ncn3)C2)nc1 +536243,Cc1cnc(N(C)C2CCCN(c3cc(C4CCC4)ncn3)C2)nc1,339.22917,[M+H]+,20.0,test,Cc1cnc(N(C)C2CCCN(c3cc(C4CCC4)ncn3)C2)nc1 +536244,Cc1cnc(N(C)C2CCCN(c3cc(C4CCC4)ncn3)C2)nc1,339.22917,[M+H]+,45.0,test,Cc1cnc(N(C)C2CCCN(c3cc(C4CCC4)ncn3)C2)nc1 +536245,Cc1cnc(N(C)C2CCCN(c3cc(C4CCC4)ncn3)C2)nc1,339.22917,[M+H]+,60.0,test,Cc1cnc(N(C)C2CCCN(c3cc(C4CCC4)ncn3)C2)nc1 +536246,Cc1cnc(N(C)C2CCCN(c3cc(C4CCC4)ncn3)C2)nc1,339.22917,[M+H]+,20.0,test,Cc1cnc(N(C)C2CCCN(c3cc(C4CCC4)ncn3)C2)nc1 +536247,CCn1cc(S(=O)(=O)N2CCC(COc3ccc4nc(C)cn4n3)CC2)nc1C,419.18599,[M+H]+,20.0,test,CCn1cc(S(=O)(=O)N2CCC(COc3ccc4nc(C)cn4n3)CC2)nc1C +536248,CCn1cc(S(=O)(=O)N2CCC(COc3ccc4nc(C)cn4n3)CC2)nc1C,419.18599,[M+H]+,20.0,test,CCn1cc(S(=O)(=O)N2CCC(COc3ccc4nc(C)cn4n3)CC2)nc1C +536249,CCn1cc(S(=O)(=O)N2CCC(COc3ccc4nc(C)cn4n3)CC2)nc1C,419.18599,[M+H]+,60.0,test,CCn1cc(S(=O)(=O)N2CCC(COc3ccc4nc(C)cn4n3)CC2)nc1C +536250,CCn1cc(S(=O)(=O)N2CCC(COc3ccc4nc(C)cn4n3)CC2)nc1C,419.18599,[M+H]+,15.0,test,CCn1cc(S(=O)(=O)N2CCC(COc3ccc4nc(C)cn4n3)CC2)nc1C +536251,CCn1cc(S(=O)(=O)N2CCC(COc3ccc4nc(C)cn4n3)CC2)nc1C,419.18599,[M+H]+,20.0,test,CCn1cc(S(=O)(=O)N2CCC(COc3ccc4nc(C)cn4n3)CC2)nc1C +536252,CCn1cc(S(=O)(=O)N2CCC(COc3ccc4nc(C)cn4n3)CC2)nc1C,419.18599,[M+H]+,20.0,test,CCn1cc(S(=O)(=O)N2CCC(COc3ccc4nc(C)cn4n3)CC2)nc1C +536253,CCn1cc(S(=O)(=O)N2CCC(COc3ccc4nc(C)cn4n3)CC2)nc1C,419.18599,[M+H]+,15.0,test,CCn1cc(S(=O)(=O)N2CCC(COc3ccc4nc(C)cn4n3)CC2)nc1C +536254,CCn1cc(S(=O)(=O)N2CCC(COc3ccc4nc(C)cn4n3)CC2)nc1C,419.18599,[M+H]+,60.0,test,CCn1cc(S(=O)(=O)N2CCC(COc3ccc4nc(C)cn4n3)CC2)nc1C +536255,COC(=O)c1c2CCC(C)(C)Oc2c(OC)c2c1CCC(C)(C)O2,335.1853,[M+H]+,20.0,test,COC(=O)c1c2c(c(OC)c3c1CCC(C)(C)O3)OC(C)(C)CC2 +536256,COC(=O)c1c2CCC(C)(C)Oc2c(OC)c2c1CCC(C)(C)O2,335.1853,[M+H]+,20.0,test,COC(=O)c1c2c(c(OC)c3c1CCC(C)(C)O3)OC(C)(C)CC2 +536257,COC(=O)c1c2CCC(C)(C)Oc2c(OC)c2c1CCC(C)(C)O2,335.1853,[M+H]+,60.0,test,COC(=O)c1c2c(c(OC)c3c1CCC(C)(C)O3)OC(C)(C)CC2 +536258,COC(=O)c1c2CCC(C)(C)Oc2c(OC)c2c1CCC(C)(C)O2,335.1853,[M+H]+,30.0,test,COC(=O)c1c2c(c(OC)c3c1CCC(C)(C)O3)OC(C)(C)CC2 +536259,COC(=O)c1c2CCC(C)(C)Oc2c(OC)c2c1CCC(C)(C)O2,335.1853,[M+H]+,20.0,test,COC(=O)c1c2c(c(OC)c3c1CCC(C)(C)O3)OC(C)(C)CC2 +536260,COC(=O)c1c2CCC(C)(C)Oc2c(OC)c2c1CCC(C)(C)O2,357.16724,[M+Na]+,30.0,test,COC(=O)c1c2c(c(OC)c3c1CCC(C)(C)O3)OC(C)(C)CC2 +536261,COC(=O)c1c2CCC(C)(C)Oc2c(OC)c2c1CCC(C)(C)O2,357.16724,[M+Na]+,30.0,test,COC(=O)c1c2c(c(OC)c3c1CCC(C)(C)O3)OC(C)(C)CC2 +536262,COC(=O)c1c2CCC(C)(C)Oc2c(OC)c2c1CCC(C)(C)O2,357.16724,[M+Na]+,60.0,test,COC(=O)c1c2c(c(OC)c3c1CCC(C)(C)O3)OC(C)(C)CC2 +536263,COC(=O)c1c2CCC(C)(C)Oc2c(OC)c2c1CCC(C)(C)O2,357.16724,[M+Na]+,20.0,test,COC(=O)c1c2c(c(OC)c3c1CCC(C)(C)O3)OC(C)(C)CC2 +536264,COC(=O)c1c2CCC(C)(C)Oc2c(OC)c2c1CCC(C)(C)O2,357.16724,[M+Na]+,30.0,test,COC(=O)c1c2c(c(OC)c3c1CCC(C)(C)O3)OC(C)(C)CC2 +536265,CC(C)C(=O)O[C@H]1[C@@H]2[C@H](C)C(=O)O[C@@H]2C[C@@H](C)[C@@H]2C=CC(=O)[C@]21C,352.21185,[M+NH4]+,20.0,test,CC(C)C(=O)O[C@H]1[C@@H]2[C@H](C)C(=O)O[C@@H]2C[C@@H](C)[C@@H]2C=CC(=O)[C@]21C +536266,CC(C)C(=O)O[C@H]1[C@@H]2[C@H](C)C(=O)O[C@@H]2C[C@@H](C)[C@@H]2C=CC(=O)[C@]21C,352.21185,[M+NH4]+,20.0,test,CC(C)C(=O)O[C@H]1[C@@H]2[C@H](C)C(=O)O[C@@H]2C[C@@H](C)[C@@H]2C=CC(=O)[C@]21C +536267,CC(C)C(=O)O[C@H]1[C@@H]2[C@H](C)C(=O)O[C@@H]2C[C@@H](C)[C@@H]2C=CC(=O)[C@]21C,352.21185,[M+NH4]+,60.0,test,CC(C)C(=O)O[C@H]1[C@@H]2[C@H](C)C(=O)O[C@@H]2C[C@@H](C)[C@@H]2C=CC(=O)[C@]21C +536268,CC(C)C(=O)O[C@H]1[C@@H]2[C@H](C)C(=O)O[C@@H]2C[C@@H](C)[C@@H]2C=CC(=O)[C@]21C,352.21185,[M+NH4]+,30.0,test,CC(C)C(=O)O[C@H]1[C@@H]2[C@H](C)C(=O)O[C@@H]2C[C@@H](C)[C@@H]2C=CC(=O)[C@]21C +536269,CC(C)C(=O)O[C@H]1[C@@H]2[C@H](C)C(=O)O[C@@H]2C[C@@H](C)[C@@H]2C=CC(=O)[C@]21C,352.21185,[M+NH4]+,20.0,test,CC(C)C(=O)O[C@H]1[C@@H]2[C@H](C)C(=O)O[C@@H]2C[C@@H](C)[C@@H]2C=CC(=O)[C@]21C +536270,CC(C)C(=O)O[C@H]1[C@@H]2[C@H](C)C(=O)O[C@@H]2C[C@@H](C)[C@@H]2C=CC(=O)[C@]21C,357.16724,[M+Na]+,20.0,test,CC(C)C(=O)O[C@H]1[C@@H]2[C@H](C)C(=O)O[C@@H]2C[C@@H](C)[C@@H]2C=CC(=O)[C@]21C +536271,CC(C)C(=O)O[C@H]1[C@@H]2[C@H](C)C(=O)O[C@@H]2C[C@@H](C)[C@@H]2C=CC(=O)[C@]21C,357.16724,[M+Na]+,20.0,test,CC(C)C(=O)O[C@H]1[C@@H]2[C@H](C)C(=O)O[C@@H]2C[C@@H](C)[C@@H]2C=CC(=O)[C@]21C +536272,CC(C)C(=O)O[C@H]1[C@@H]2[C@H](C)C(=O)O[C@@H]2C[C@@H](C)[C@@H]2C=CC(=O)[C@]21C,357.16724,[M+Na]+,20.0,test,CC(C)C(=O)O[C@H]1[C@@H]2[C@H](C)C(=O)O[C@@H]2C[C@@H](C)[C@@H]2C=CC(=O)[C@]21C +536273,CCC(C)C(=O)Oc1c(C2(COC(=O)C(C)C)CO2)ccc(C)c1,335.1853,[M+H]+,20.0,test,CCC(C)C(=O)Oc1cc(C)ccc1C1(COC(=O)C(C)C)CO1 +536274,CCC(C)C(=O)Oc1c(C2(COC(=O)C(C)C)CO2)ccc(C)c1,335.1853,[M+H]+,20.0,test,CCC(C)C(=O)Oc1cc(C)ccc1C1(COC(=O)C(C)C)CO1 +536275,CCC(C)C(=O)Oc1c(C2(COC(=O)C(C)C)CO2)ccc(C)c1,335.1853,[M+H]+,60.0,test,CCC(C)C(=O)Oc1cc(C)ccc1C1(COC(=O)C(C)C)CO1 +536276,CCC(C)C(=O)Oc1c(C2(COC(=O)C(C)C)CO2)ccc(C)c1,335.1853,[M+H]+,15.0,test,CCC(C)C(=O)Oc1cc(C)ccc1C1(COC(=O)C(C)C)CO1 +536277,CCC(C)C(=O)Oc1c(C2(COC(=O)C(C)C)CO2)ccc(C)c1,335.1853,[M+H]+,20.0,test,CCC(C)C(=O)Oc1cc(C)ccc1C1(COC(=O)C(C)C)CO1 +536278,CCC(C)C(=O)Oc1c(C2(COC(=O)C(C)C)CO2)ccc(C)c1,357.16724,[M+Na]+,20.0,test,CCC(C)C(=O)Oc1cc(C)ccc1C1(COC(=O)C(C)C)CO1 +536279,CCC(C)C(=O)Oc1c(C2(COC(=O)C(C)C)CO2)ccc(C)c1,357.16724,[M+Na]+,20.0,test,CCC(C)C(=O)Oc1cc(C)ccc1C1(COC(=O)C(C)C)CO1 +536280,CCC(C)C(=O)Oc1c(C2(COC(=O)C(C)C)CO2)ccc(C)c1,357.16724,[M+Na]+,60.0,test,CCC(C)C(=O)Oc1cc(C)ccc1C1(COC(=O)C(C)C)CO1 +536281,CCC(C)C(=O)Oc1c(C2(COC(=O)C(C)C)CO2)ccc(C)c1,357.16724,[M+Na]+,30.0,test,CCC(C)C(=O)Oc1cc(C)ccc1C1(COC(=O)C(C)C)CO1 +536282,CCC(C)C(=O)Oc1c(C2(COC(=O)C(C)C)CO2)ccc(C)c1,357.16724,[M+Na]+,20.0,test,CCC(C)C(=O)Oc1cc(C)ccc1C1(COC(=O)C(C)C)CO1 +536283,COC(=O)c1c2c(c(OC)c3c1CCC(C)(C)O3)OC(C)(C)CC2,335.1853,[M+H]+,20.0,test,COC(=O)c1c2c(c(OC)c3c1CCC(C)(C)O3)OC(C)(C)CC2 +536284,COC(=O)c1c2c(c(OC)c3c1CCC(C)(C)O3)OC(C)(C)CC2,335.1853,[M+H]+,20.0,test,COC(=O)c1c2c(c(OC)c3c1CCC(C)(C)O3)OC(C)(C)CC2 +536285,COC(=O)c1c2c(c(OC)c3c1CCC(C)(C)O3)OC(C)(C)CC2,335.1853,[M+H]+,60.0,test,COC(=O)c1c2c(c(OC)c3c1CCC(C)(C)O3)OC(C)(C)CC2 +536286,COC(=O)c1c2c(c(OC)c3c1CCC(C)(C)O3)OC(C)(C)CC2,335.1853,[M+H]+,30.0,test,COC(=O)c1c2c(c(OC)c3c1CCC(C)(C)O3)OC(C)(C)CC2 +536287,COC(=O)c1c2c(c(OC)c3c1CCC(C)(C)O3)OC(C)(C)CC2,335.1853,[M+H]+,20.0,test,COC(=O)c1c2c(c(OC)c3c1CCC(C)(C)O3)OC(C)(C)CC2 +536288,COC(=O)c1c2c(c(OC)c3c1CCC(C)(C)O3)OC(C)(C)CC2,335.1853,[M+H]+,20.0,test,COC(=O)c1c2c(c(OC)c3c1CCC(C)(C)O3)OC(C)(C)CC2 +536289,COC(=O)c1c2c(c(OC)c3c1CCC(C)(C)O3)OC(C)(C)CC2,335.1853,[M+H]+,30.0,test,COC(=O)c1c2c(c(OC)c3c1CCC(C)(C)O3)OC(C)(C)CC2 +536290,COC(=O)c1c2c(c(OC)c3c1CCC(C)(C)O3)OC(C)(C)CC2,335.1853,[M+H]+,60.0,test,COC(=O)c1c2c(c(OC)c3c1CCC(C)(C)O3)OC(C)(C)CC2 +536291,CC(C)(C)C(O)CN1CCN(c2ccnc3ccccc23)CC1,314.22269,[M+H]+,20.0,test,CC(C)(C)C(O)CN1CCN(c2ccnc3ccccc23)CC1 +536292,CC(C)(C)C(O)CN1CCN(c2ccnc3ccccc23)CC1,314.22269,[M+H]+,20.0,test,CC(C)(C)C(O)CN1CCN(c2ccnc3ccccc23)CC1 +536293,CC(C)(C)C(O)CN1CCN(c2ccnc3ccccc23)CC1,314.22269,[M+H]+,60.0,test,CC(C)(C)C(O)CN1CCN(c2ccnc3ccccc23)CC1 +536294,CC(C)(C)C(O)CN1CCN(c2ccnc3ccccc23)CC1,314.22269,[M+H]+,20.0,test,CC(C)(C)C(O)CN1CCN(c2ccnc3ccccc23)CC1 +536295,CC(C)(C)C(O)CN1CCN(c2ccnc3ccccc23)CC1,314.22269,[M+H]+,60.0,test,CC(C)(C)C(O)CN1CCN(c2ccnc3ccccc23)CC1 +536296,CC(C)(C)C(O)CN1CCN(c2ccnc3ccccc23)CC1,314.22269,[M+H]+,20.0,test,CC(C)(C)C(O)CN1CCN(c2ccnc3ccccc23)CC1 +536297,CCCn1cnc2cc(CNC(=O)CCC3CCCC3)ccc21,314.22269,[M+H]+,20.0,test,CCCn1cnc2cc(CNC(=O)CCC3CCCC3)ccc21 +536298,CCCn1cnc2cc(CNC(=O)CCC3CCCC3)ccc21,314.22269,[M+H]+,20.0,test,CCCn1cnc2cc(CNC(=O)CCC3CCCC3)ccc21 +536299,CCCn1cnc2cc(CNC(=O)CCC3CCCC3)ccc21,314.22269,[M+H]+,60.0,test,CCCn1cnc2cc(CNC(=O)CCC3CCCC3)ccc21 +536300,CCCn1cnc2cc(CNC(=O)CCC3CCCC3)ccc21,314.22269,[M+H]+,20.0,test,CCCn1cnc2cc(CNC(=O)CCC3CCCC3)ccc21 +536301,CCCn1cnc2cc(CNC(=O)CCC3CCCC3)ccc21,314.22269,[M+H]+,60.0,test,CCCn1cnc2cc(CNC(=O)CCC3CCCC3)ccc21 +536302,CCCn1cnc2cc(CNC(=O)CCC3CCCC3)ccc21,314.22269,[M+H]+,20.0,test,CCCn1cnc2cc(CNC(=O)CCC3CCCC3)ccc21 +536303,CC(=O)NCCc1nc2ccccc2n1CCC1CCCCC1,314.22269,[M+H]+,20.0,test,CC(=O)NCCc1nc2ccccc2n1CCC1CCCCC1 +536304,CC(=O)NCCc1nc2ccccc2n1CCC1CCCCC1,314.22269,[M+H]+,20.0,test,CC(=O)NCCc1nc2ccccc2n1CCC1CCCCC1 +536305,CC(=O)NCCc1nc2ccccc2n1CCC1CCCCC1,314.22269,[M+H]+,45.0,test,CC(=O)NCCc1nc2ccccc2n1CCC1CCCCC1 +536306,CC(=O)NCCc1nc2ccccc2n1CCC1CCCCC1,314.22269,[M+H]+,60.0,test,CC(=O)NCCc1nc2ccccc2n1CCC1CCCCC1 +536307,CC(=O)NCCc1nc2ccccc2n1CCC1CCCCC1,314.22269,[M+H]+,20.0,test,CC(=O)NCCc1nc2ccccc2n1CCC1CCCCC1 +536308,CC(=O)NCCc1nc2ccccc2n1CCC1CCCCC1,314.22269,[M+H]+,45.0,test,CC(=O)NCCc1nc2ccccc2n1CCC1CCCCC1 +536309,CC(=O)NCCc1nc2ccccc2n1CCC1CCCCC1,314.22269,[M+H]+,20.0,test,CC(=O)NCCc1nc2ccccc2n1CCC1CCCCC1 +536310,CC(=O)NCCc1nc2ccccc2n1CCC1CCCCC1,314.22269,[M+H]+,60.0,test,CC(=O)NCCc1nc2ccccc2n1CCC1CCCCC1 +536311,C(#CCN1CCN(c2ccccc2)CC1)COC1CCNCC1,314.22269,[M+H]+,30.0,test,C(#CCN1CCN(c2ccccc2)CC1)COC1CCNCC1 +536312,C(#CCN1CCN(c2ccccc2)CC1)COC1CCNCC1,314.22269,[M+H]+,30.0,test,C(#CCN1CCN(c2ccccc2)CC1)COC1CCNCC1 +536313,C(#CCN1CCN(c2ccccc2)CC1)COC1CCNCC1,314.22269,[M+H]+,20.0,test,C(#CCN1CCN(c2ccccc2)CC1)COC1CCNCC1 +536314,C(#CCN1CCN(c2ccccc2)CC1)COC1CCNCC1,314.22269,[M+H]+,60.0,test,C(#CCN1CCN(c2ccccc2)CC1)COC1CCNCC1 +536315,C(#CCN1CCN(c2ccccc2)CC1)COC1CCNCC1,314.22269,[M+H]+,30.0,test,C(#CCN1CCN(c2ccccc2)CC1)COC1CCNCC1 +536316,Cc1cc2c(nc1)OCCN2C(=O)CC(C)NC(=O)C1CCCCC1,390.20344,[M+FA]-,20.0,test,Cc1cnc2c(c1)N(C(=O)CC(C)NC(=O)C1CCCCC1)CCO2 +536317,Cc1cc2c(nc1)OCCN2C(=O)CC(C)NC(=O)C1CCCCC1,390.20344,[M+FA]-,20.0,test,Cc1cnc2c(c1)N(C(=O)CC(C)NC(=O)C1CCCCC1)CCO2 +536318,Cc1cc2c(nc1)OCCN2C(=O)CC(C)NC(=O)C1CCCCC1,390.20344,[M+FA]-,60.0,test,Cc1cnc2c(c1)N(C(=O)CC(C)NC(=O)C1CCCCC1)CCO2 +536319,Cc1cc2c(nc1)OCCN2C(=O)CC(C)NC(=O)C1CCCCC1,390.20344,[M+FA]-,15.0,test,Cc1cnc2c(c1)N(C(=O)CC(C)NC(=O)C1CCCCC1)CCO2 +536320,Cc1cc2c(nc1)OCCN2C(=O)CC(C)NC(=O)C1CCCCC1,390.20344,[M+FA]-,20.0,test,Cc1cnc2c(c1)N(C(=O)CC(C)NC(=O)C1CCCCC1)CCO2 +536321,CNC(=O)c1ccc(CNC(=O)N2CCC(C3CCOCC3)C2)cc1,390.20344,[M+FA]-,20.0,test,CNC(=O)c1ccc(CNC(=O)N2CCC(C3CCOCC3)C2)cc1 +536322,CNC(=O)c1ccc(CNC(=O)N2CCC(C3CCOCC3)C2)cc1,390.20344,[M+FA]-,60.0,test,CNC(=O)c1ccc(CNC(=O)N2CCC(C3CCOCC3)C2)cc1 +536323,CNC(=O)c1ccc(CNC(=O)N2CCC(C3CCOCC3)C2)cc1,390.20344,[M+FA]-,15.0,test,CNC(=O)c1ccc(CNC(=O)N2CCC(C3CCOCC3)C2)cc1 +536324,CNC(=O)c1ccc(CNC(=O)N2CCC(C3CCOCC3)C2)cc1,390.20344,[M+FA]-,20.0,test,CNC(=O)c1ccc(CNC(=O)N2CCC(C3CCOCC3)C2)cc1 +536325,CNC(=O)c1ccc(CNC(=O)N2CCC(C3CCOCC3)C2)cc1,390.20344,[M+FA]-,60.0,test,CNC(=O)c1ccc(CNC(=O)N2CCC(C3CCOCC3)C2)cc1 +536326,CNC(=O)c1ccc(CNC(=O)N2CCC(C3CCOCC3)C2)cc1,390.20344,[M+FA]-,15.0,test,CNC(=O)c1ccc(CNC(=O)N2CCC(C3CCOCC3)C2)cc1 +536327,CNC(=O)c1ccc(CNC(=O)N2CCC(C3CCOCC3)C2)cc1,390.20344,[M+FA]-,20.0,test,CNC(=O)c1ccc(CNC(=O)N2CCC(C3CCOCC3)C2)cc1 +536328,NC(=O)c1cc(C(=O)NC2CCN(C3CCCCC3O)CC2)ccc1,390.20344,[M+FA]-,20.0,test,NC(=O)c1cccc(C(=O)NC2CCN(C3CCCCC3O)CC2)c1 +536329,NC(=O)c1cc(C(=O)NC2CCN(C3CCCCC3O)CC2)ccc1,390.20344,[M+FA]-,20.0,test,NC(=O)c1cccc(C(=O)NC2CCN(C3CCCCC3O)CC2)c1 +536330,NC(=O)c1cc(C(=O)NC2CCN(C3CCCCC3O)CC2)ccc1,390.20344,[M+FA]-,60.0,test,NC(=O)c1cccc(C(=O)NC2CCN(C3CCCCC3O)CC2)c1 +536331,NC(=O)c1cc(C(=O)NC2CCN(C3CCCCC3O)CC2)ccc1,390.20344,[M+FA]-,15.0,test,NC(=O)c1cccc(C(=O)NC2CCN(C3CCCCC3O)CC2)c1 +536332,NC(=O)c1cc(C(=O)NC2CCN(C3CCCCC3O)CC2)ccc1,390.20344,[M+FA]-,20.0,test,NC(=O)c1cccc(C(=O)NC2CCN(C3CCCCC3O)CC2)c1 +536333,NC(=O)c1cc(C(=O)NC2CCN(C3CCCCC3O)CC2)ccc1,390.20344,[M+FA]-,60.0,test,NC(=O)c1cccc(C(=O)NC2CCN(C3CCCCC3O)CC2)c1 +536334,NC(=O)c1cc(C(=O)NC2CCN(C3CCCCC3O)CC2)ccc1,390.20344,[M+FA]-,15.0,test,NC(=O)c1cccc(C(=O)NC2CCN(C3CCCCC3O)CC2)c1 +536335,NC(=O)c1cc(C(=O)NC2CCN(C3CCCCC3O)CC2)ccc1,390.20344,[M+FA]-,20.0,test,NC(=O)c1cccc(C(=O)NC2CCN(C3CCCCC3O)CC2)c1 +536336,O=C(NCCc1cc(O)ccc1)N1CCC(C(=O)N2CCCC2)CC1,344.19797,[M-H]-,20.0,test,O=C(NCCc1cccc(O)c1)N1CCC(C(=O)N2CCCC2)CC1 +536337,O=C(NCCc1cc(O)ccc1)N1CCC(C(=O)N2CCCC2)CC1,344.19797,[M-H]-,20.0,test,O=C(NCCc1cccc(O)c1)N1CCC(C(=O)N2CCCC2)CC1 +536338,O=C(NCCc1cc(O)ccc1)N1CCC(C(=O)N2CCCC2)CC1,344.19797,[M-H]-,60.0,test,O=C(NCCc1cccc(O)c1)N1CCC(C(=O)N2CCCC2)CC1 +536339,O=C(NCCc1cc(O)ccc1)N1CCC(C(=O)N2CCCC2)CC1,344.19797,[M-H]-,30.0,test,O=C(NCCc1cccc(O)c1)N1CCC(C(=O)N2CCCC2)CC1 +536340,O=C(NCCc1cc(O)ccc1)N1CCC(C(=O)N2CCCC2)CC1,344.19797,[M-H]-,20.0,test,O=C(NCCc1cccc(O)c1)N1CCC(C(=O)N2CCCC2)CC1 +536341,O=C(NCCc1cc(O)ccc1)N1CCC(C(=O)N2CCCC2)CC1,390.20344,[M+FA]-,20.0,test,O=C(NCCc1cccc(O)c1)N1CCC(C(=O)N2CCCC2)CC1 +536342,O=C(NCCc1cc(O)ccc1)N1CCC(C(=O)N2CCCC2)CC1,390.20344,[M+FA]-,20.0,test,O=C(NCCc1cccc(O)c1)N1CCC(C(=O)N2CCCC2)CC1 +536343,O=C(NCCc1cc(O)ccc1)N1CCC(C(=O)N2CCCC2)CC1,390.20344,[M+FA]-,60.0,test,O=C(NCCc1cccc(O)c1)N1CCC(C(=O)N2CCCC2)CC1 +536344,O=C(NCCc1cc(O)ccc1)N1CCC(C(=O)N2CCCC2)CC1,390.20344,[M+FA]-,15.0,test,O=C(NCCc1cccc(O)c1)N1CCC(C(=O)N2CCCC2)CC1 +536345,O=C(NCCc1cc(O)ccc1)N1CCC(C(=O)N2CCCC2)CC1,390.20344,[M+FA]-,20.0,test,O=C(NCCc1cccc(O)c1)N1CCC(C(=O)N2CCCC2)CC1 +536346,COc1c(C(=O)N2CCN(C(=O)CC3CCCCC3)CC2)cccn1,346.21252,[M+H]+,20.0,test,COc1ncccc1C(=O)N1CCN(C(=O)CC2CCCCC2)CC1 +536347,COc1c(C(=O)N2CCN(C(=O)CC3CCCCC3)CC2)cccn1,346.21252,[M+H]+,20.0,test,COc1ncccc1C(=O)N1CCN(C(=O)CC2CCCCC2)CC1 +536348,COc1c(C(=O)N2CCN(C(=O)CC3CCCCC3)CC2)cccn1,346.21252,[M+H]+,60.0,test,COc1ncccc1C(=O)N1CCN(C(=O)CC2CCCCC2)CC1 +536349,COc1c(C(=O)N2CCN(C(=O)CC3CCCCC3)CC2)cccn1,346.21252,[M+H]+,30.0,test,COc1ncccc1C(=O)N1CCN(C(=O)CC2CCCCC2)CC1 +536350,COc1c(C(=O)N2CCN(C(=O)CC3CCCCC3)CC2)cccn1,346.21252,[M+H]+,20.0,test,COc1ncccc1C(=O)N1CCN(C(=O)CC2CCCCC2)CC1 +536351,COc1c(C(=O)N2CCN(C(=O)CC3CCCCC3)CC2)cccn1,346.21252,[M+H]+,60.0,test,COc1ncccc1C(=O)N1CCN(C(=O)CC2CCCCC2)CC1 +536352,COc1c(C(=O)N2CCN(C(=O)CC3CCCCC3)CC2)cccn1,346.21252,[M+H]+,30.0,test,COc1ncccc1C(=O)N1CCN(C(=O)CC2CCCCC2)CC1 +536353,COc1c(C(=O)N2CCN(C(=O)CC3CCCCC3)CC2)cccn1,346.21252,[M+H]+,20.0,test,COc1ncccc1C(=O)N1CCN(C(=O)CC2CCCCC2)CC1 +536354,NC(=O)c1cc(C(=O)NC2CCN(C3CCCCC3O)CC2)ccc1,346.21252,[M+H]+,20.0,test,NC(=O)c1cccc(C(=O)NC2CCN(C3CCCCC3O)CC2)c1 +536355,NC(=O)c1cc(C(=O)NC2CCN(C3CCCCC3O)CC2)ccc1,346.21252,[M+H]+,20.0,test,NC(=O)c1cccc(C(=O)NC2CCN(C3CCCCC3O)CC2)c1 +536356,NC(=O)c1cc(C(=O)NC2CCN(C3CCCCC3O)CC2)ccc1,346.21252,[M+H]+,60.0,test,NC(=O)c1cccc(C(=O)NC2CCN(C3CCCCC3O)CC2)c1 +536357,NC(=O)c1cc(C(=O)NC2CCN(C3CCCCC3O)CC2)ccc1,346.21252,[M+H]+,20.0,test,NC(=O)c1cccc(C(=O)NC2CCN(C3CCCCC3O)CC2)c1 +536358,NC(=O)c1cc(C(=O)NC2CCN(C3CCCCC3O)CC2)ccc1,346.21252,[M+H]+,45.0,test,NC(=O)c1cccc(C(=O)NC2CCN(C3CCCCC3O)CC2)c1 +536359,CC1CN(C(=O)NCc2ccccc2OC2CCCC2)CC(=O)N1C,346.21252,[M+H]+,20.0,test,CC1CN(C(=O)NCc2ccccc2OC2CCCC2)CC(=O)N1C +536360,CC1CN(C(=O)NCc2ccccc2OC2CCCC2)CC(=O)N1C,346.21252,[M+H]+,20.0,test,CC1CN(C(=O)NCc2ccccc2OC2CCCC2)CC(=O)N1C +536361,CC1CN(C(=O)NCc2ccccc2OC2CCCC2)CC(=O)N1C,346.21252,[M+H]+,60.0,test,CC1CN(C(=O)NCc2ccccc2OC2CCCC2)CC(=O)N1C +536362,CC1CN(C(=O)NCc2ccccc2OC2CCCC2)CC(=O)N1C,346.21252,[M+H]+,15.0,test,CC1CN(C(=O)NCc2ccccc2OC2CCCC2)CC(=O)N1C +536363,CC1CN(C(=O)NCc2ccccc2OC2CCCC2)CC(=O)N1C,346.21252,[M+H]+,20.0,test,CC1CN(C(=O)NCc2ccccc2OC2CCCC2)CC(=O)N1C +536364,Cc1cc2c(nc1)OCCN2C(=O)CC(C)NC(=O)C1CCCCC1,346.21252,[M+H]+,20.0,test,Cc1cnc2c(c1)N(C(=O)CC(C)NC(=O)C1CCCCC1)CCO2 +536365,Cc1cc2c(nc1)OCCN2C(=O)CC(C)NC(=O)C1CCCCC1,346.21252,[M+H]+,20.0,test,Cc1cnc2c(c1)N(C(=O)CC(C)NC(=O)C1CCCCC1)CCO2 +536366,Cc1cc2c(nc1)OCCN2C(=O)CC(C)NC(=O)C1CCCCC1,346.21252,[M+H]+,60.0,test,Cc1cnc2c(c1)N(C(=O)CC(C)NC(=O)C1CCCCC1)CCO2 +536367,Cc1cc2c(nc1)OCCN2C(=O)CC(C)NC(=O)C1CCCCC1,346.21252,[M+H]+,30.0,test,Cc1cnc2c(c1)N(C(=O)CC(C)NC(=O)C1CCCCC1)CCO2 +536368,Cc1cc2c(nc1)OCCN2C(=O)CC(C)NC(=O)C1CCCCC1,346.21252,[M+H]+,20.0,test,Cc1cnc2c(c1)N(C(=O)CC(C)NC(=O)C1CCCCC1)CCO2 +536369,Cc1cc2c(nc1)OCCN2C(=O)CC(C)NC(=O)C1CCCCC1,346.21252,[M+H]+,60.0,test,Cc1cnc2c(c1)N(C(=O)CC(C)NC(=O)C1CCCCC1)CCO2 +536370,Cc1cc2c(nc1)OCCN2C(=O)CC(C)NC(=O)C1CCCCC1,346.21252,[M+H]+,30.0,test,Cc1cnc2c(c1)N(C(=O)CC(C)NC(=O)C1CCCCC1)CCO2 +536371,Cc1cc2c(nc1)OCCN2C(=O)CC(C)NC(=O)C1CCCCC1,346.21252,[M+H]+,20.0,test,Cc1cnc2c(c1)N(C(=O)CC(C)NC(=O)C1CCCCC1)CCO2 +536372,CNC(=O)c1ccc(CNC(=O)N2CCC(C3CCOCC3)C2)cc1,346.21252,[M+H]+,20.0,test,CNC(=O)c1ccc(CNC(=O)N2CCC(C3CCOCC3)C2)cc1 +536373,CNC(=O)c1ccc(CNC(=O)N2CCC(C3CCOCC3)C2)cc1,346.21252,[M+H]+,20.0,test,CNC(=O)c1ccc(CNC(=O)N2CCC(C3CCOCC3)C2)cc1 +536374,CNC(=O)c1ccc(CNC(=O)N2CCC(C3CCOCC3)C2)cc1,346.21252,[M+H]+,30.0,test,CNC(=O)c1ccc(CNC(=O)N2CCC(C3CCOCC3)C2)cc1 +536375,CNC(=O)c1ccc(CNC(=O)N2CCC(C3CCOCC3)C2)cc1,346.21252,[M+H]+,60.0,test,CNC(=O)c1ccc(CNC(=O)N2CCC(C3CCOCC3)C2)cc1 +536376,CNC(=O)c1ccc(CNC(=O)N2CCC(C3CCOCC3)C2)cc1,346.21252,[M+H]+,15.0,test,CNC(=O)c1ccc(CNC(=O)N2CCC(C3CCOCC3)C2)cc1 +536377,CNC(=O)c1ccc(CNC(=O)N2CCC(C3CCOCC3)C2)cc1,346.21252,[M+H]+,20.0,test,CNC(=O)c1ccc(CNC(=O)N2CCC(C3CCOCC3)C2)cc1 +536378,CNC(=O)c1ccc(CNC(=O)N2CCC(C3CCOCC3)C2)cc1,346.21252,[M+H]+,60.0,test,CNC(=O)c1ccc(CNC(=O)N2CCC(C3CCOCC3)C2)cc1 +536379,CNC(=O)c1ccc(CNC(=O)N2CCC(C3CCOCC3)C2)cc1,346.21252,[M+H]+,20.0,test,CNC(=O)c1ccc(CNC(=O)N2CCC(C3CCOCC3)C2)cc1 +536380,CC1CN2CCCC2CN1C(=O)NCc1cc2c(cc1)OCCCO2,346.21252,[M+H]+,20.0,test,CC1CN2CCCC2CN1C(=O)NCc1ccc2c(c1)OCCCO2 +536381,CC1CN2CCCC2CN1C(=O)NCc1cc2c(cc1)OCCCO2,346.21252,[M+H]+,20.0,test,CC1CN2CCCC2CN1C(=O)NCc1ccc2c(c1)OCCCO2 +536382,CC1CN2CCCC2CN1C(=O)NCc1cc2c(cc1)OCCCO2,346.21252,[M+H]+,60.0,test,CC1CN2CCCC2CN1C(=O)NCc1ccc2c(c1)OCCCO2 +536383,CC1CN2CCCC2CN1C(=O)NCc1cc2c(cc1)OCCCO2,346.21252,[M+H]+,15.0,test,CC1CN2CCCC2CN1C(=O)NCc1ccc2c(c1)OCCCO2 +536384,CC1CN2CCCC2CN1C(=O)NCc1cc2c(cc1)OCCCO2,346.21252,[M+H]+,20.0,test,CC1CN2CCCC2CN1C(=O)NCc1ccc2c(c1)OCCCO2 +536385,CN(C)C(=O)Cn1cccc(C(=O)N2CCCC(C3CCC3)C2)c1=O,346.21252,[M+H]+,20.0,test,CN(C)C(=O)Cn1cccc(C(=O)N2CCCC(C3CCC3)C2)c1=O +536386,CN(C)C(=O)Cn1cccc(C(=O)N2CCCC(C3CCC3)C2)c1=O,346.21252,[M+H]+,20.0,test,CN(C)C(=O)Cn1cccc(C(=O)N2CCCC(C3CCC3)C2)c1=O +536387,CN(C)C(=O)Cn1cccc(C(=O)N2CCCC(C3CCC3)C2)c1=O,346.21252,[M+H]+,60.0,test,CN(C)C(=O)Cn1cccc(C(=O)N2CCCC(C3CCC3)C2)c1=O +536388,CN(C)C(=O)Cn1cccc(C(=O)N2CCCC(C3CCC3)C2)c1=O,346.21252,[M+H]+,30.0,test,CN(C)C(=O)Cn1cccc(C(=O)N2CCCC(C3CCC3)C2)c1=O +536389,CN(C)C(=O)Cn1cccc(C(=O)N2CCCC(C3CCC3)C2)c1=O,346.21252,[M+H]+,20.0,test,CN(C)C(=O)Cn1cccc(C(=O)N2CCCC(C3CCC3)C2)c1=O +536390,CN(C)C(=O)Cn1cccc(C(=O)N2CCCC(C3CCC3)C2)c1=O,346.21252,[M+H]+,60.0,test,CN(C)C(=O)Cn1cccc(C(=O)N2CCCC(C3CCC3)C2)c1=O +536391,CN(C)C(=O)Cn1cccc(C(=O)N2CCCC(C3CCC3)C2)c1=O,346.21252,[M+H]+,30.0,test,CN(C)C(=O)Cn1cccc(C(=O)N2CCCC(C3CCC3)C2)c1=O +536392,CN(C)C(=O)Cn1cccc(C(=O)N2CCCC(C3CCC3)C2)c1=O,346.21252,[M+H]+,20.0,test,CN(C)C(=O)Cn1cccc(C(=O)N2CCCC(C3CCC3)C2)c1=O +536393,O=C(NCCc1cc(O)ccc1)N1CCC(C(=O)N2CCCC2)CC1,346.21252,[M+H]+,20.0,test,O=C(NCCc1cccc(O)c1)N1CCC(C(=O)N2CCCC2)CC1 +536394,O=C(NCCc1cc(O)ccc1)N1CCC(C(=O)N2CCCC2)CC1,346.21252,[M+H]+,20.0,test,O=C(NCCc1cccc(O)c1)N1CCC(C(=O)N2CCCC2)CC1 +536395,O=C(NCCc1cc(O)ccc1)N1CCC(C(=O)N2CCCC2)CC1,346.21252,[M+H]+,60.0,test,O=C(NCCc1cccc(O)c1)N1CCC(C(=O)N2CCCC2)CC1 +536396,O=C(NCCc1cc(O)ccc1)N1CCC(C(=O)N2CCCC2)CC1,346.21252,[M+H]+,30.0,test,O=C(NCCc1cccc(O)c1)N1CCC(C(=O)N2CCCC2)CC1 +536397,O=C(NCCc1cc(O)ccc1)N1CCC(C(=O)N2CCCC2)CC1,346.21252,[M+H]+,20.0,test,O=C(NCCc1cccc(O)c1)N1CCC(C(=O)N2CCCC2)CC1 +536398,CCCN(C(=O)c1ccccc1NC(=O)[C@H]1CCCC(=O)N1)C(C)C,346.21252,[M+H]+,20.0,test,CCCN(C(=O)c1ccccc1NC(=O)[C@H]1CCCC(=O)N1)C(C)C +536399,CCCN(C(=O)c1ccccc1NC(=O)[C@H]1CCCC(=O)N1)C(C)C,346.21252,[M+H]+,20.0,test,CCCN(C(=O)c1ccccc1NC(=O)[C@H]1CCCC(=O)N1)C(C)C +536400,CCCN(C(=O)c1ccccc1NC(=O)[C@H]1CCCC(=O)N1)C(C)C,346.21252,[M+H]+,60.0,test,CCCN(C(=O)c1ccccc1NC(=O)[C@H]1CCCC(=O)N1)C(C)C +536401,CCCN(C(=O)c1ccccc1NC(=O)[C@H]1CCCC(=O)N1)C(C)C,346.21252,[M+H]+,15.0,test,CCCN(C(=O)c1ccccc1NC(=O)[C@H]1CCCC(=O)N1)C(C)C +536402,CCCN(C(=O)c1ccccc1NC(=O)[C@H]1CCCC(=O)N1)C(C)C,346.21252,[M+H]+,20.0,test,CCCN(C(=O)c1ccccc1NC(=O)[C@H]1CCCC(=O)N1)C(C)C +536403,CCCN(C(=O)c1ccccc1NC(=O)[C@H]1CCCC(=O)N1)C(C)C,346.21252,[M+H]+,60.0,test,CCCN(C(=O)c1ccccc1NC(=O)[C@H]1CCCC(=O)N1)C(C)C +536404,CCCN(C(=O)c1ccccc1NC(=O)[C@H]1CCCC(=O)N1)C(C)C,346.21252,[M+H]+,15.0,test,CCCN(C(=O)c1ccccc1NC(=O)[C@H]1CCCC(=O)N1)C(C)C +536405,CCCN(C(=O)c1ccccc1NC(=O)[C@H]1CCCC(=O)N1)C(C)C,346.21252,[M+H]+,20.0,test,CCCN(C(=O)c1ccccc1NC(=O)[C@H]1CCCC(=O)N1)C(C)C +536406,COc1c(NC(=O)N2CCCC2C2CCC2)cc(C(=O)N(C)C)cc1,346.21252,[M+H]+,20.0,test,COc1ccc(C(=O)N(C)C)cc1NC(=O)N1CCCC1C1CCC1 +536407,COc1c(NC(=O)N2CCCC2C2CCC2)cc(C(=O)N(C)C)cc1,346.21252,[M+H]+,20.0,test,COc1ccc(C(=O)N(C)C)cc1NC(=O)N1CCCC1C1CCC1 +536408,COc1c(NC(=O)N2CCCC2C2CCC2)cc(C(=O)N(C)C)cc1,346.21252,[M+H]+,60.0,test,COc1ccc(C(=O)N(C)C)cc1NC(=O)N1CCCC1C1CCC1 +536409,COc1c(NC(=O)N2CCCC2C2CCC2)cc(C(=O)N(C)C)cc1,346.21252,[M+H]+,30.0,test,COc1ccc(C(=O)N(C)C)cc1NC(=O)N1CCCC1C1CCC1 +536410,COc1c(NC(=O)N2CCCC2C2CCC2)cc(C(=O)N(C)C)cc1,346.21252,[M+H]+,20.0,test,COc1ccc(C(=O)N(C)C)cc1NC(=O)N1CCCC1C1CCC1 +536411,COc1c(NC(=O)N2CCCC2C2CCC2)cc(C(=O)N(C)C)cc1,346.21252,[M+H]+,60.0,test,COc1ccc(C(=O)N(C)C)cc1NC(=O)N1CCCC1C1CCC1 +536412,COc1c(NC(=O)N2CCCC2C2CCC2)cc(C(=O)N(C)C)cc1,346.21252,[M+H]+,30.0,test,COc1ccc(C(=O)N(C)C)cc1NC(=O)N1CCCC1C1CCC1 +536413,COc1c(NC(=O)N2CCCC2C2CCC2)cc(C(=O)N(C)C)cc1,346.21252,[M+H]+,20.0,test,COc1ccc(C(=O)N(C)C)cc1NC(=O)N1CCCC1C1CCC1 +536414,O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCCCC1)N1CCOCC1,346.21252,[M+H]+,20.0,test,O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCCCC1)N1CCOCC1 +536415,O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCCCC1)N1CCOCC1,346.21252,[M+H]+,20.0,test,O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCCCC1)N1CCOCC1 +536416,O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCCCC1)N1CCOCC1,346.21252,[M+H]+,60.0,test,O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCCCC1)N1CCOCC1 +536417,O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCCCC1)N1CCOCC1,346.21252,[M+H]+,15.0,test,O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCCCC1)N1CCOCC1 +536418,O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCCCC1)N1CCOCC1,346.21252,[M+H]+,20.0,test,O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCCCC1)N1CCOCC1 +536419,CC(C)C(=O)N1CCCc2ccc(NC(=O)NCC3CCCO3)cc21,344.19797,[M-H]-,20.0,test,CC(C)C(=O)N1CCCc2ccc(NC(=O)NCC3CCCO3)cc21 +536420,CC(C)C(=O)N1CCCc2ccc(NC(=O)NCC3CCCO3)cc21,344.19797,[M-H]-,20.0,test,CC(C)C(=O)N1CCCc2ccc(NC(=O)NCC3CCCO3)cc21 +536421,CC(C)C(=O)N1CCCc2ccc(NC(=O)NCC3CCCO3)cc21,344.19797,[M-H]-,60.0,test,CC(C)C(=O)N1CCCc2ccc(NC(=O)NCC3CCCO3)cc21 +536422,CC(C)C(=O)N1CCCc2ccc(NC(=O)NCC3CCCO3)cc21,344.19797,[M-H]-,30.0,test,CC(C)C(=O)N1CCCc2ccc(NC(=O)NCC3CCCO3)cc21 +536423,CC(C)C(=O)N1CCCc2ccc(NC(=O)NCC3CCCO3)cc21,344.19797,[M-H]-,20.0,test,CC(C)C(=O)N1CCCc2ccc(NC(=O)NCC3CCCO3)cc21 +536424,CC(C)C(=O)N1CCCc2ccc(NC(=O)NCC3CCCO3)cc21,344.19797,[M-H]-,60.0,test,CC(C)C(=O)N1CCCc2ccc(NC(=O)NCC3CCCO3)cc21 +536425,CC(C)C(=O)N1CCCc2ccc(NC(=O)NCC3CCCO3)cc21,344.19797,[M-H]-,30.0,test,CC(C)C(=O)N1CCCc2ccc(NC(=O)NCC3CCCO3)cc21 +536426,CC(C)C(=O)N1CCCc2ccc(NC(=O)NCC3CCCO3)cc21,344.19797,[M-H]-,20.0,test,CC(C)C(=O)N1CCCc2ccc(NC(=O)NCC3CCCO3)cc21 +536427,CC(C)C(=O)N1CCCc2ccc(NC(=O)NCC3CCCO3)cc21,390.20344,[M+FA]-,20.0,test,CC(C)C(=O)N1CCCc2ccc(NC(=O)NCC3CCCO3)cc21 +536428,CC(C)C(=O)N1CCCc2ccc(NC(=O)NCC3CCCO3)cc21,390.20344,[M+FA]-,20.0,test,CC(C)C(=O)N1CCCc2ccc(NC(=O)NCC3CCCO3)cc21 +536429,CC(C)C(=O)N1CCCc2ccc(NC(=O)NCC3CCCO3)cc21,390.20344,[M+FA]-,60.0,test,CC(C)C(=O)N1CCCc2ccc(NC(=O)NCC3CCCO3)cc21 +536430,CC(C)C(=O)N1CCCc2ccc(NC(=O)NCC3CCCO3)cc21,390.20344,[M+FA]-,15.0,test,CC(C)C(=O)N1CCCc2ccc(NC(=O)NCC3CCCO3)cc21 +536431,CC(C)C(=O)N1CCCc2ccc(NC(=O)NCC3CCCO3)cc21,390.20344,[M+FA]-,20.0,test,CC(C)C(=O)N1CCCc2ccc(NC(=O)NCC3CCCO3)cc21 +536432,CC(C)C(=O)N1CCCc2ccc(NC(=O)NCC3CCCO3)cc21,390.20344,[M+FA]-,60.0,test,CC(C)C(=O)N1CCCc2ccc(NC(=O)NCC3CCCO3)cc21 +536433,CC(C)C(=O)N1CCCc2ccc(NC(=O)NCC3CCCO3)cc21,390.20344,[M+FA]-,20.0,test,CC(C)C(=O)N1CCCc2ccc(NC(=O)NCC3CCCO3)cc21 +536434,CC(C)C(=O)N1CCCc2ccc(NC(=O)NCC3CCCO3)cc21,390.20344,[M+FA]-,15.0,test,CC(C)C(=O)N1CCCc2ccc(NC(=O)NCC3CCCO3)cc21 +536435,CCCCC(CC)CNC(=O)CCn1c(=O)[nH]c2ccccc2c1=O,344.19797,[M-H]-,20.0,test,CCCCC(CC)CNC(=O)CCn1c(=O)[nH]c2ccccc2c1=O +536436,CCCCC(CC)CNC(=O)CCn1c(=O)[nH]c2ccccc2c1=O,344.19797,[M-H]-,20.0,test,CCCCC(CC)CNC(=O)CCn1c(=O)[nH]c2ccccc2c1=O +536437,CCCCC(CC)CNC(=O)CCn1c(=O)[nH]c2ccccc2c1=O,344.19797,[M-H]-,45.0,test,CCCCC(CC)CNC(=O)CCn1c(=O)[nH]c2ccccc2c1=O +536438,CCCCC(CC)CNC(=O)CCn1c(=O)[nH]c2ccccc2c1=O,344.19797,[M-H]-,60.0,test,CCCCC(CC)CNC(=O)CCn1c(=O)[nH]c2ccccc2c1=O +536439,CCCCC(CC)CNC(=O)CCn1c(=O)[nH]c2ccccc2c1=O,344.19797,[M-H]-,20.0,test,CCCCC(CC)CNC(=O)CCn1c(=O)[nH]c2ccccc2c1=O +536440,CCCCC(CC)CNC(=O)CCn1c(=O)[nH]c2ccccc2c1=O,344.19797,[M-H]-,45.0,test,CCCCC(CC)CNC(=O)CCn1c(=O)[nH]c2ccccc2c1=O +536441,CCCCC(CC)CNC(=O)CCn1c(=O)[nH]c2ccccc2c1=O,344.19797,[M-H]-,60.0,test,CCCCC(CC)CNC(=O)CCn1c(=O)[nH]c2ccccc2c1=O +536442,CCCCC(CC)CNC(=O)CCn1c(=O)[nH]c2ccccc2c1=O,344.19797,[M-H]-,20.0,test,CCCCC(CC)CNC(=O)CCn1c(=O)[nH]c2ccccc2c1=O +536443,COC(=O)c1ccccc1NC(=O)CN1CCC(N2CCCC2)CC1,346.21252,[M+H]+,20.0,test,COC(=O)c1ccccc1NC(=O)CN1CCC(N2CCCC2)CC1 +536444,COC(=O)c1ccccc1NC(=O)CN1CCC(N2CCCC2)CC1,346.21252,[M+H]+,20.0,test,COC(=O)c1ccccc1NC(=O)CN1CCC(N2CCCC2)CC1 +536445,COC(=O)c1ccccc1NC(=O)CN1CCC(N2CCCC2)CC1,346.21252,[M+H]+,45.0,test,COC(=O)c1ccccc1NC(=O)CN1CCC(N2CCCC2)CC1 +536446,COC(=O)c1ccccc1NC(=O)CN1CCC(N2CCCC2)CC1,346.21252,[M+H]+,60.0,test,COC(=O)c1ccccc1NC(=O)CN1CCC(N2CCCC2)CC1 +536447,COC(=O)c1ccccc1NC(=O)CN1CCC(N2CCCC2)CC1,346.21252,[M+H]+,20.0,test,COC(=O)c1ccccc1NC(=O)CN1CCC(N2CCCC2)CC1 +536448,COC(=O)c1ccccc1NC(=O)CN1CCC(N2CCCC2)CC1,346.21252,[M+H]+,45.0,test,COC(=O)c1ccccc1NC(=O)CN1CCC(N2CCCC2)CC1 +536449,COC(=O)c1ccccc1NC(=O)CN1CCC(N2CCCC2)CC1,346.21252,[M+H]+,60.0,test,COC(=O)c1ccccc1NC(=O)CN1CCC(N2CCCC2)CC1 +536450,COC(=O)c1ccccc1NC(=O)CN1CCC(N2CCCC2)CC1,346.21252,[M+H]+,20.0,test,COC(=O)c1ccccc1NC(=O)CN1CCC(N2CCCC2)CC1 +536451,Cc1cnc(OCC23CCCC2CN(C(=O)C2CCCCO2)C3)nc1,346.21252,[M+H]+,20.0,test,Cc1cnc(OCC23CCCC2CN(C(=O)C2CCCCO2)C3)nc1 +536452,Cc1cnc(OCC23CCCC2CN(C(=O)C2CCCCO2)C3)nc1,346.21252,[M+H]+,20.0,test,Cc1cnc(OCC23CCCC2CN(C(=O)C2CCCCO2)C3)nc1 +536453,Cc1cnc(OCC23CCCC2CN(C(=O)C2CCCCO2)C3)nc1,346.21252,[M+H]+,60.0,test,Cc1cnc(OCC23CCCC2CN(C(=O)C2CCCCO2)C3)nc1 +536454,Cc1cnc(OCC23CCCC2CN(C(=O)C2CCCCO2)C3)nc1,346.21252,[M+H]+,30.0,test,Cc1cnc(OCC23CCCC2CN(C(=O)C2CCCCO2)C3)nc1 +536455,Cc1cnc(OCC23CCCC2CN(C(=O)C2CCCCO2)C3)nc1,346.21252,[M+H]+,20.0,test,Cc1cnc(OCC23CCCC2CN(C(=O)C2CCCCO2)C3)nc1 +536456,Cc1cnc(OCC23CCCC2CN(C(=O)C2CCCCO2)C3)nc1,346.21252,[M+H]+,20.0,test,Cc1cnc(OCC23CCCC2CN(C(=O)C2CCCCO2)C3)nc1 +536457,Cc1cnc(OCC23CCCC2CN(C(=O)C2CCCCO2)C3)nc1,346.21252,[M+H]+,30.0,test,Cc1cnc(OCC23CCCC2CN(C(=O)C2CCCCO2)C3)nc1 +536458,Cc1cnc(OCC23CCCC2CN(C(=O)C2CCCCO2)C3)nc1,346.21252,[M+H]+,60.0,test,Cc1cnc(OCC23CCCC2CN(C(=O)C2CCCCO2)C3)nc1 +536459,Cc1cnc(OCC23CCCC2CN(C(=O)C2CCCCO2)C3)nc1,368.19446,[M+Na]+,20.0,test,Cc1cnc(OCC23CCCC2CN(C(=O)C2CCCCO2)C3)nc1 +536460,Cc1cnc(OCC23CCCC2CN(C(=O)C2CCCCO2)C3)nc1,368.19446,[M+Na]+,20.0,test,Cc1cnc(OCC23CCCC2CN(C(=O)C2CCCCO2)C3)nc1 +536461,CCCCC(CC)CNC(=O)CCn1c(=O)[nH]c2ccccc2c1=O,346.21252,[M+H]+,20.0,test,CCCCC(CC)CNC(=O)CCn1c(=O)[nH]c2ccccc2c1=O +536462,CCCCC(CC)CNC(=O)CCn1c(=O)[nH]c2ccccc2c1=O,346.21252,[M+H]+,20.0,test,CCCCC(CC)CNC(=O)CCn1c(=O)[nH]c2ccccc2c1=O +536463,CCCCC(CC)CNC(=O)CCn1c(=O)[nH]c2ccccc2c1=O,346.21252,[M+H]+,30.0,test,CCCCC(CC)CNC(=O)CCn1c(=O)[nH]c2ccccc2c1=O +536464,CCCCC(CC)CNC(=O)CCn1c(=O)[nH]c2ccccc2c1=O,346.21252,[M+H]+,60.0,test,CCCCC(CC)CNC(=O)CCn1c(=O)[nH]c2ccccc2c1=O +536465,CCCCC(CC)CNC(=O)CCn1c(=O)[nH]c2ccccc2c1=O,346.21252,[M+H]+,15.0,test,CCCCC(CC)CNC(=O)CCn1c(=O)[nH]c2ccccc2c1=O +536466,CCCCC(CC)CNC(=O)CCn1c(=O)[nH]c2ccccc2c1=O,346.21252,[M+H]+,20.0,test,CCCCC(CC)CNC(=O)CCn1c(=O)[nH]c2ccccc2c1=O +536467,CCCCC(CC)CNC(=O)CCn1c(=O)[nH]c2ccccc2c1=O,346.21252,[M+H]+,20.0,test,CCCCC(CC)CNC(=O)CCn1c(=O)[nH]c2ccccc2c1=O +536468,CCCCC(CC)CNC(=O)CCn1c(=O)[nH]c2ccccc2c1=O,346.21252,[M+H]+,60.0,test,CCCCC(CC)CNC(=O)CCn1c(=O)[nH]c2ccccc2c1=O +536469,CC(C)C(=O)N1CCCc2ccc(NC(=O)NCC3CCCO3)cc21,346.21252,[M+H]+,20.0,test,CC(C)C(=O)N1CCCc2ccc(NC(=O)NCC3CCCO3)cc21 +536470,CC(C)C(=O)N1CCCc2ccc(NC(=O)NCC3CCCO3)cc21,346.21252,[M+H]+,20.0,test,CC(C)C(=O)N1CCCc2ccc(NC(=O)NCC3CCCO3)cc21 +536471,CC(C)C(=O)N1CCCc2ccc(NC(=O)NCC3CCCO3)cc21,346.21252,[M+H]+,60.0,test,CC(C)C(=O)N1CCCc2ccc(NC(=O)NCC3CCCO3)cc21 +536472,CC(C)C(=O)N1CCCc2ccc(NC(=O)NCC3CCCO3)cc21,346.21252,[M+H]+,30.0,test,CC(C)C(=O)N1CCCc2ccc(NC(=O)NCC3CCCO3)cc21 +536473,CC(C)C(=O)N1CCCc2ccc(NC(=O)NCC3CCCO3)cc21,346.21252,[M+H]+,20.0,test,CC(C)C(=O)N1CCCc2ccc(NC(=O)NCC3CCCO3)cc21 +536474,COc1cccc(NC(=O)c2cn(CC(C)C)nc2OCC(C)C)c1,346.21252,[M+H]+,20.0,test,COc1cccc(NC(=O)c2cn(CC(C)C)nc2OCC(C)C)c1 +536475,COc1cccc(NC(=O)c2cn(CC(C)C)nc2OCC(C)C)c1,346.21252,[M+H]+,20.0,test,COc1cccc(NC(=O)c2cn(CC(C)C)nc2OCC(C)C)c1 +536476,COc1cccc(NC(=O)c2cn(CC(C)C)nc2OCC(C)C)c1,346.21252,[M+H]+,30.0,test,COc1cccc(NC(=O)c2cn(CC(C)C)nc2OCC(C)C)c1 +536477,COc1cccc(NC(=O)c2cn(CC(C)C)nc2OCC(C)C)c1,346.21252,[M+H]+,60.0,test,COc1cccc(NC(=O)c2cn(CC(C)C)nc2OCC(C)C)c1 +536478,COc1cccc(NC(=O)c2cn(CC(C)C)nc2OCC(C)C)c1,346.21252,[M+H]+,15.0,test,COc1cccc(NC(=O)c2cn(CC(C)C)nc2OCC(C)C)c1 +536479,COc1cccc(NC(=O)c2cn(CC(C)C)nc2OCC(C)C)c1,346.21252,[M+H]+,20.0,test,COc1cccc(NC(=O)c2cn(CC(C)C)nc2OCC(C)C)c1 +536480,COc1cccc(NC(=O)c2cn(CC(C)C)nc2OCC(C)C)c1,346.21252,[M+H]+,60.0,test,COc1cccc(NC(=O)c2cn(CC(C)C)nc2OCC(C)C)c1 +536481,COc1cccc(NC(=O)c2cn(CC(C)C)nc2OCC(C)C)c1,346.21252,[M+H]+,20.0,test,COc1cccc(NC(=O)c2cn(CC(C)C)nc2OCC(C)C)c1 +536482,COc1c(CCNC(=O)C2CCN(C(=O)N(C)C)CC2)ccc(C(=O)O)c1,376.18779,[M-H]-,20.0,test,COc1cc(C(=O)O)ccc1CCNC(=O)C1CCN(C(=O)N(C)C)CC1 +536483,COc1c(CCNC(=O)C2CCN(C(=O)N(C)C)CC2)ccc(C(=O)O)c1,376.18779,[M-H]-,20.0,test,COc1cc(C(=O)O)ccc1CCNC(=O)C1CCN(C(=O)N(C)C)CC1 +536484,COc1c(CCNC(=O)C2CCN(C(=O)N(C)C)CC2)ccc(C(=O)O)c1,376.18779,[M-H]-,30.0,test,COc1cc(C(=O)O)ccc1CCNC(=O)C1CCN(C(=O)N(C)C)CC1 +536485,COc1c(CCNC(=O)C2CCN(C(=O)N(C)C)CC2)ccc(C(=O)O)c1,376.18779,[M-H]-,60.0,test,COc1cc(C(=O)O)ccc1CCNC(=O)C1CCN(C(=O)N(C)C)CC1 +536486,COc1c(CCNC(=O)C2CCN(C(=O)N(C)C)CC2)ccc(C(=O)O)c1,376.18779,[M-H]-,20.0,test,COc1cc(C(=O)O)ccc1CCNC(=O)C1CCN(C(=O)N(C)C)CC1 +536487,COc1c(CCNC(=O)C2CCN(C(=O)N(C)C)CC2)ccc(C(=O)O)c1,376.18779,[M-H]-,45.0,test,COc1cc(C(=O)O)ccc1CCNC(=O)C1CCN(C(=O)N(C)C)CC1 +536488,COc1c(CCNC(=O)C2CCN(C(=O)N(C)C)CC2)ccc(C(=O)O)c1,376.18779,[M-H]-,60.0,test,COc1cc(C(=O)O)ccc1CCNC(=O)C1CCN(C(=O)N(C)C)CC1 +536489,COc1c(CCNC(=O)C2CCN(C(=O)N(C)C)CC2)ccc(C(=O)O)c1,376.18779,[M-H]-,20.0,test,COc1cc(C(=O)O)ccc1CCNC(=O)C1CCN(C(=O)N(C)C)CC1 +536490,COc1c(CCNC(=O)C2CCN(C(=O)N(C)C)CC2)ccc(C(=O)O)c1,376.18779,[M-H]-,20.0,test,COc1cc(C(=O)O)ccc1CCNC(=O)C1CCN(C(=O)N(C)C)CC1 +536491,COc1c(CCNC(=O)C2CCN(C(=O)N(C)C)CC2)ccc(C(=O)O)c1,376.18779,[M-H]-,20.0,test,COc1cc(C(=O)O)ccc1CCNC(=O)C1CCN(C(=O)N(C)C)CC1 +536492,COc1c(CCNC(=O)C2CCN(C(=O)N(C)C)CC2)ccc(C(=O)O)c1,376.18779,[M-H]-,60.0,test,COc1cc(C(=O)O)ccc1CCNC(=O)C1CCN(C(=O)N(C)C)CC1 +536493,COc1c(CCNC(=O)C2CCN(C(=O)N(C)C)CC2)ccc(C(=O)O)c1,376.18779,[M-H]-,30.0,test,COc1cc(C(=O)O)ccc1CCNC(=O)C1CCN(C(=O)N(C)C)CC1 +536494,COc1c(CCNC(=O)C2CCN(C(=O)N(C)C)CC2)ccc(C(=O)O)c1,376.18779,[M-H]-,20.0,test,COc1cc(C(=O)O)ccc1CCNC(=O)C1CCN(C(=O)N(C)C)CC1 +536495,COc1c(CCNC(=O)C2CCN(C(=O)N(C)C)CC2)ccc(C(=O)O)c1,376.18779,[M-H]-,60.0,test,COc1cc(C(=O)O)ccc1CCNC(=O)C1CCN(C(=O)N(C)C)CC1 +536496,COc1c(CCNC(=O)C2CCN(C(=O)N(C)C)CC2)ccc(C(=O)O)c1,376.18779,[M-H]-,30.0,test,COc1cc(C(=O)O)ccc1CCNC(=O)C1CCN(C(=O)N(C)C)CC1 +536497,COc1c(CCNC(=O)C2CCN(C(=O)N(C)C)CC2)ccc(C(=O)O)c1,376.18779,[M-H]-,20.0,test,COc1cc(C(=O)O)ccc1CCNC(=O)C1CCN(C(=O)N(C)C)CC1 +536498,COc1c(CCNC(=O)C2CCN(C(=O)N(C)C)CC2)ccc(C(=O)O)c1,378.20235,[M+H]+,20.0,test,COc1cc(C(=O)O)ccc1CCNC(=O)C1CCN(C(=O)N(C)C)CC1 +536499,COc1c(CCNC(=O)C2CCN(C(=O)N(C)C)CC2)ccc(C(=O)O)c1,378.20235,[M+H]+,20.0,test,COc1cc(C(=O)O)ccc1CCNC(=O)C1CCN(C(=O)N(C)C)CC1 +536500,COc1c(CCNC(=O)C2CCN(C(=O)N(C)C)CC2)ccc(C(=O)O)c1,378.20235,[M+H]+,60.0,test,COc1cc(C(=O)O)ccc1CCNC(=O)C1CCN(C(=O)N(C)C)CC1 +536501,COc1c(CCNC(=O)C2CCN(C(=O)N(C)C)CC2)ccc(C(=O)O)c1,378.20235,[M+H]+,30.0,test,COc1cc(C(=O)O)ccc1CCNC(=O)C1CCN(C(=O)N(C)C)CC1 +536502,COc1c(CCNC(=O)C2CCN(C(=O)N(C)C)CC2)ccc(C(=O)O)c1,378.20235,[M+H]+,20.0,test,COc1cc(C(=O)O)ccc1CCNC(=O)C1CCN(C(=O)N(C)C)CC1 +536503,COc1c(CCNC(=O)C2CCN(C(=O)N(C)C)CC2)ccc(C(=O)O)c1,378.20235,[M+H]+,60.0,test,COc1cc(C(=O)O)ccc1CCNC(=O)C1CCN(C(=O)N(C)C)CC1 +536504,COc1c(CCNC(=O)C2CCN(C(=O)N(C)C)CC2)ccc(C(=O)O)c1,378.20235,[M+H]+,30.0,test,COc1cc(C(=O)O)ccc1CCNC(=O)C1CCN(C(=O)N(C)C)CC1 +536505,COc1c(CCNC(=O)C2CCN(C(=O)N(C)C)CC2)ccc(C(=O)O)c1,378.20235,[M+H]+,20.0,test,COc1cc(C(=O)O)ccc1CCNC(=O)C1CCN(C(=O)N(C)C)CC1 +536506,CCOC(=O)CCNC(=O)NCC1CC(=O)N(c2ccc(OCC)cc2)C1,422.19327,[M+FA]-,20.0,test,CCOC(=O)CCNC(=O)NCC1CC(=O)N(c2ccc(OCC)cc2)C1 +536507,CCOC(=O)CCNC(=O)NCC1CC(=O)N(c2ccc(OCC)cc2)C1,422.19327,[M+FA]-,20.0,test,CCOC(=O)CCNC(=O)NCC1CC(=O)N(c2ccc(OCC)cc2)C1 +536508,CCOC(=O)CCNC(=O)NCC1CC(=O)N(c2ccc(OCC)cc2)C1,422.19327,[M+FA]-,60.0,test,CCOC(=O)CCNC(=O)NCC1CC(=O)N(c2ccc(OCC)cc2)C1 +536509,CCOC(=O)CCNC(=O)NCC1CC(=O)N(c2ccc(OCC)cc2)C1,422.19327,[M+FA]-,15.0,test,CCOC(=O)CCNC(=O)NCC1CC(=O)N(c2ccc(OCC)cc2)C1 +536510,CCOC(=O)CCNC(=O)NCC1CC(=O)N(c2ccc(OCC)cc2)C1,422.19327,[M+FA]-,20.0,test,CCOC(=O)CCNC(=O)NCC1CC(=O)N(c2ccc(OCC)cc2)C1 +536511,CCOC(=O)CCNC(=O)NCC1CC(=O)N(c2ccc(OCC)cc2)C1,422.19327,[M+FA]-,15.0,test,CCOC(=O)CCNC(=O)NCC1CC(=O)N(c2ccc(OCC)cc2)C1 +536512,CCOC(=O)CCNC(=O)NCC1CC(=O)N(c2ccc(OCC)cc2)C1,422.19327,[M+FA]-,60.0,test,CCOC(=O)CCNC(=O)NCC1CC(=O)N(c2ccc(OCC)cc2)C1 +536513,CCOC(=O)CCNC(=O)NCC1CC(=O)N(c2ccc(OCC)cc2)C1,422.19327,[M+FA]-,20.0,test,CCOC(=O)CCNC(=O)NCC1CC(=O)N(c2ccc(OCC)cc2)C1 +536514,CCOC(=O)CCNC(=O)NCC1CC(=O)N(c2ccc(OCC)cc2)C1,378.20235,[M+H]+,20.0,test,CCOC(=O)CCNC(=O)NCC1CC(=O)N(c2ccc(OCC)cc2)C1 +536515,CCOC(=O)CCNC(=O)NCC1CC(=O)N(c2ccc(OCC)cc2)C1,378.20235,[M+H]+,20.0,test,CCOC(=O)CCNC(=O)NCC1CC(=O)N(c2ccc(OCC)cc2)C1 +536516,CCOC(=O)CCNC(=O)NCC1CC(=O)N(c2ccc(OCC)cc2)C1,378.20235,[M+H]+,60.0,test,CCOC(=O)CCNC(=O)NCC1CC(=O)N(c2ccc(OCC)cc2)C1 +536517,CCOC(=O)CCNC(=O)NCC1CC(=O)N(c2ccc(OCC)cc2)C1,378.20235,[M+H]+,30.0,test,CCOC(=O)CCNC(=O)NCC1CC(=O)N(c2ccc(OCC)cc2)C1 +536518,CCOC(=O)CCNC(=O)NCC1CC(=O)N(c2ccc(OCC)cc2)C1,378.20235,[M+H]+,20.0,test,CCOC(=O)CCNC(=O)NCC1CC(=O)N(c2ccc(OCC)cc2)C1 +536519,CCOC(=O)CCNC(=O)NCC1CC(=O)N(c2ccc(OCC)cc2)C1,378.20235,[M+H]+,20.0,test,CCOC(=O)CCNC(=O)NCC1CC(=O)N(c2ccc(OCC)cc2)C1 +536520,CCOC(=O)CCNC(=O)NCC1CC(=O)N(c2ccc(OCC)cc2)C1,378.20235,[M+H]+,30.0,test,CCOC(=O)CCNC(=O)NCC1CC(=O)N(c2ccc(OCC)cc2)C1 +536521,CCOC(=O)CCNC(=O)NCC1CC(=O)N(c2ccc(OCC)cc2)C1,378.20235,[M+H]+,60.0,test,CCOC(=O)CCNC(=O)NCC1CC(=O)N(c2ccc(OCC)cc2)C1 +536522,Cc1nn(C)c2c1c(C)c(CCC(=O)NCC(=O)N1CCCCC1)c(=O)[nH]2,372.20411,[M-H]-,20.0,test,Cc1nn(C)c2[nH]c(=O)c(CCC(=O)NCC(=O)N3CCCCC3)c(C)c12 +536523,Cc1nn(C)c2c1c(C)c(CCC(=O)NCC(=O)N1CCCCC1)c(=O)[nH]2,372.20411,[M-H]-,20.0,test,Cc1nn(C)c2[nH]c(=O)c(CCC(=O)NCC(=O)N3CCCCC3)c(C)c12 +536524,Cc1nn(C)c2c1c(C)c(CCC(=O)NCC(=O)N1CCCCC1)c(=O)[nH]2,372.20411,[M-H]-,60.0,test,Cc1nn(C)c2[nH]c(=O)c(CCC(=O)NCC(=O)N3CCCCC3)c(C)c12 +536525,Cc1nn(C)c2c1c(C)c(CCC(=O)NCC(=O)N1CCCCC1)c(=O)[nH]2,372.20411,[M-H]-,20.0,test,Cc1nn(C)c2[nH]c(=O)c(CCC(=O)NCC(=O)N3CCCCC3)c(C)c12 +536526,Cc1nn(C)c2c1c(C)c(CCC(=O)NCC(=O)N1CCCCC1)c(=O)[nH]2,372.20411,[M-H]-,45.0,test,Cc1nn(C)c2[nH]c(=O)c(CCC(=O)NCC(=O)N3CCCCC3)c(C)c12 +536527,Cc1nn(C)c2c1c(C)c(CCC(=O)NCC(=O)N1CCCCC1)c(=O)[nH]2,372.20411,[M-H]-,60.0,test,Cc1nn(C)c2[nH]c(=O)c(CCC(=O)NCC(=O)N3CCCCC3)c(C)c12 +536528,Cc1nn(C)c2c1c(C)c(CCC(=O)NCC(=O)N1CCCCC1)c(=O)[nH]2,372.20411,[M-H]-,20.0,test,Cc1nn(C)c2[nH]c(=O)c(CCC(=O)NCC(=O)N3CCCCC3)c(C)c12 +536529,Cc1nn(C)c2c1c(C)c(CCC(=O)NCC(=O)N1CCCCC1)c(=O)[nH]2,372.20411,[M-H]-,45.0,test,Cc1nn(C)c2[nH]c(=O)c(CCC(=O)NCC(=O)N3CCCCC3)c(C)c12 +536530,Cc1nn(C)c2c1c(C)c(CCC(=O)NCC(=O)N1CCCCC1)c(=O)[nH]2,374.21867,[M+H]+,20.0,test,Cc1nn(C)c2[nH]c(=O)c(CCC(=O)NCC(=O)N3CCCCC3)c(C)c12 +536531,Cc1nn(C)c2c1c(C)c(CCC(=O)NCC(=O)N1CCCCC1)c(=O)[nH]2,374.21867,[M+H]+,20.0,test,Cc1nn(C)c2[nH]c(=O)c(CCC(=O)NCC(=O)N3CCCCC3)c(C)c12 +536532,Cc1nn(C)c2c1c(C)c(CCC(=O)NCC(=O)N1CCCCC1)c(=O)[nH]2,374.21867,[M+H]+,60.0,test,Cc1nn(C)c2[nH]c(=O)c(CCC(=O)NCC(=O)N3CCCCC3)c(C)c12 +536533,Cc1nn(C)c2c1c(C)c(CCC(=O)NCC(=O)N1CCCCC1)c(=O)[nH]2,374.21867,[M+H]+,15.0,test,Cc1nn(C)c2[nH]c(=O)c(CCC(=O)NCC(=O)N3CCCCC3)c(C)c12 +536534,Cc1nn(C)c2c1c(C)c(CCC(=O)NCC(=O)N1CCCCC1)c(=O)[nH]2,374.21867,[M+H]+,20.0,test,Cc1nn(C)c2[nH]c(=O)c(CCC(=O)NCC(=O)N3CCCCC3)c(C)c12 +536535,Cc1nn(C)c2c1c(C)c(CCC(=O)NCC(=O)N1CCCCC1)c(=O)[nH]2,374.21867,[M+H]+,60.0,test,Cc1nn(C)c2[nH]c(=O)c(CCC(=O)NCC(=O)N3CCCCC3)c(C)c12 +536536,Cc1nn(C)c2c1c(C)c(CCC(=O)NCC(=O)N1CCCCC1)c(=O)[nH]2,374.21867,[M+H]+,15.0,test,Cc1nn(C)c2[nH]c(=O)c(CCC(=O)NCC(=O)N3CCCCC3)c(C)c12 +536537,Cc1nn(C)c2c1c(C)c(CCC(=O)NCC(=O)N1CCCCC1)c(=O)[nH]2,374.21867,[M+H]+,20.0,test,Cc1nn(C)c2[nH]c(=O)c(CCC(=O)NCC(=O)N3CCCCC3)c(C)c12 +536538,O=C(C1CCCCN1C(=O)c1nnc(N2CCCC2)cc1)N1CCOCC1,374.21867,[M+H]+,20.0,test,O=C(C1CCCCN1C(=O)c1ccc(N2CCCC2)nn1)N1CCOCC1 +536539,O=C(C1CCCCN1C(=O)c1nnc(N2CCCC2)cc1)N1CCOCC1,374.21867,[M+H]+,20.0,test,O=C(C1CCCCN1C(=O)c1ccc(N2CCCC2)nn1)N1CCOCC1 +536540,O=C(C1CCCCN1C(=O)c1nnc(N2CCCC2)cc1)N1CCOCC1,374.21867,[M+H]+,60.0,test,O=C(C1CCCCN1C(=O)c1ccc(N2CCCC2)nn1)N1CCOCC1 +536541,O=C(C1CCCCN1C(=O)c1nnc(N2CCCC2)cc1)N1CCOCC1,374.21867,[M+H]+,15.0,test,O=C(C1CCCCN1C(=O)c1ccc(N2CCCC2)nn1)N1CCOCC1 +536542,O=C(C1CCCCN1C(=O)c1nnc(N2CCCC2)cc1)N1CCOCC1,374.21867,[M+H]+,20.0,test,O=C(C1CCCCN1C(=O)c1ccc(N2CCCC2)nn1)N1CCOCC1 +536543,Cc1cn2nc(OCC3CCN(C(=O)NCC4CCCO4)CC3)ccc2n1,374.21867,[M+H]+,20.0,test,Cc1cn2nc(OCC3CCN(C(=O)NCC4CCCO4)CC3)ccc2n1 +536544,Cc1cn2nc(OCC3CCN(C(=O)NCC4CCCO4)CC3)ccc2n1,374.21867,[M+H]+,20.0,test,Cc1cn2nc(OCC3CCN(C(=O)NCC4CCCO4)CC3)ccc2n1 +536545,Cc1cn2nc(OCC3CCN(C(=O)NCC4CCCO4)CC3)ccc2n1,374.21867,[M+H]+,60.0,test,Cc1cn2nc(OCC3CCN(C(=O)NCC4CCCO4)CC3)ccc2n1 +536546,Cc1cn2nc(OCC3CCN(C(=O)NCC4CCCO4)CC3)ccc2n1,374.21867,[M+H]+,30.0,test,Cc1cn2nc(OCC3CCN(C(=O)NCC4CCCO4)CC3)ccc2n1 +536547,Cc1cn2nc(OCC3CCN(C(=O)NCC4CCCO4)CC3)ccc2n1,374.21867,[M+H]+,20.0,test,Cc1cn2nc(OCC3CCN(C(=O)NCC4CCCO4)CC3)ccc2n1 +536548,Cn1c(NCCN(CCO)CCCc2ccc([N+](=O)[O-])cc2)cc(=O)n(C)c1=O,404.19394,[M-H]-,20.0,test,Cn1c(NCCN(CCO)CCCc2ccc([N+](=O)[O-])cc2)cc(=O)n(C)c1=O +536549,Cn1c(NCCN(CCO)CCCc2ccc([N+](=O)[O-])cc2)cc(=O)n(C)c1=O,404.19394,[M-H]-,20.0,test,Cn1c(NCCN(CCO)CCCc2ccc([N+](=O)[O-])cc2)cc(=O)n(C)c1=O +536550,Cn1c(NCCN(CCO)CCCc2ccc([N+](=O)[O-])cc2)cc(=O)n(C)c1=O,404.19394,[M-H]-,60.0,test,Cn1c(NCCN(CCO)CCCc2ccc([N+](=O)[O-])cc2)cc(=O)n(C)c1=O +536551,Cn1c(NCCN(CCO)CCCc2ccc([N+](=O)[O-])cc2)cc(=O)n(C)c1=O,404.19394,[M-H]-,20.0,test,Cn1c(NCCN(CCO)CCCc2ccc([N+](=O)[O-])cc2)cc(=O)n(C)c1=O +536552,Cn1c(NCCN(CCO)CCCc2ccc([N+](=O)[O-])cc2)cc(=O)n(C)c1=O,404.19394,[M-H]-,45.0,test,Cn1c(NCCN(CCO)CCCc2ccc([N+](=O)[O-])cc2)cc(=O)n(C)c1=O +536553,Cn1c(NCCN(CCO)CCCc2ccc([N+](=O)[O-])cc2)cc(=O)n(C)c1=O,404.19394,[M-H]-,60.0,test,Cn1c(NCCN(CCO)CCCc2ccc([N+](=O)[O-])cc2)cc(=O)n(C)c1=O +536554,Cn1c(NCCN(CCO)CCCc2ccc([N+](=O)[O-])cc2)cc(=O)n(C)c1=O,404.19394,[M-H]-,20.0,test,Cn1c(NCCN(CCO)CCCc2ccc([N+](=O)[O-])cc2)cc(=O)n(C)c1=O +536555,Cn1c(NCCN(CCO)CCCc2ccc([N+](=O)[O-])cc2)cc(=O)n(C)c1=O,404.19394,[M-H]-,45.0,test,Cn1c(NCCN(CCO)CCCc2ccc([N+](=O)[O-])cc2)cc(=O)n(C)c1=O +536556,Cn1c(NCCN(CCO)CCCc2ccc([N+](=O)[O-])cc2)cc(=O)n(C)c1=O,440.17062,[M+Cl]-,20.0,test,Cn1c(NCCN(CCO)CCCc2ccc([N+](=O)[O-])cc2)cc(=O)n(C)c1=O +536557,Cn1c(NCCN(CCO)CCCc2ccc([N+](=O)[O-])cc2)cc(=O)n(C)c1=O,440.17062,[M+Cl]-,20.0,test,Cn1c(NCCN(CCO)CCCc2ccc([N+](=O)[O-])cc2)cc(=O)n(C)c1=O +536558,Cn1c(NCCN(CCO)CCCc2ccc([N+](=O)[O-])cc2)cc(=O)n(C)c1=O,440.17062,[M+Cl]-,60.0,test,Cn1c(NCCN(CCO)CCCc2ccc([N+](=O)[O-])cc2)cc(=O)n(C)c1=O +536559,Cn1c(NCCN(CCO)CCCc2ccc([N+](=O)[O-])cc2)cc(=O)n(C)c1=O,440.17062,[M+Cl]-,15.0,test,Cn1c(NCCN(CCO)CCCc2ccc([N+](=O)[O-])cc2)cc(=O)n(C)c1=O +536560,Cn1c(NCCN(CCO)CCCc2ccc([N+](=O)[O-])cc2)cc(=O)n(C)c1=O,440.17062,[M+Cl]-,20.0,test,Cn1c(NCCN(CCO)CCCc2ccc([N+](=O)[O-])cc2)cc(=O)n(C)c1=O +536561,Cn1c(NCCN(CCO)CCCc2ccc([N+](=O)[O-])cc2)cc(=O)n(C)c1=O,406.20849,[M+H]+,20.0,test,Cn1c(NCCN(CCO)CCCc2ccc([N+](=O)[O-])cc2)cc(=O)n(C)c1=O +536562,Cn1c(NCCN(CCO)CCCc2ccc([N+](=O)[O-])cc2)cc(=O)n(C)c1=O,406.20849,[M+H]+,20.0,test,Cn1c(NCCN(CCO)CCCc2ccc([N+](=O)[O-])cc2)cc(=O)n(C)c1=O +536563,Cn1c(NCCN(CCO)CCCc2ccc([N+](=O)[O-])cc2)cc(=O)n(C)c1=O,406.20849,[M+H]+,30.0,test,Cn1c(NCCN(CCO)CCCc2ccc([N+](=O)[O-])cc2)cc(=O)n(C)c1=O +536564,Cn1c(NCCN(CCO)CCCc2ccc([N+](=O)[O-])cc2)cc(=O)n(C)c1=O,406.20849,[M+H]+,60.0,test,Cn1c(NCCN(CCO)CCCc2ccc([N+](=O)[O-])cc2)cc(=O)n(C)c1=O +536565,Cn1c(NCCN(CCO)CCCc2ccc([N+](=O)[O-])cc2)cc(=O)n(C)c1=O,406.20849,[M+H]+,15.0,test,Cn1c(NCCN(CCO)CCCc2ccc([N+](=O)[O-])cc2)cc(=O)n(C)c1=O +536566,Cn1c(NCCN(CCO)CCCc2ccc([N+](=O)[O-])cc2)cc(=O)n(C)c1=O,406.20849,[M+H]+,20.0,test,Cn1c(NCCN(CCO)CCCc2ccc([N+](=O)[O-])cc2)cc(=O)n(C)c1=O +536567,Cn1c(NCCN(CCO)CCCc2ccc([N+](=O)[O-])cc2)cc(=O)n(C)c1=O,406.20849,[M+H]+,60.0,test,Cn1c(NCCN(CCO)CCCc2ccc([N+](=O)[O-])cc2)cc(=O)n(C)c1=O +536568,Cn1c(NCCN(CCO)CCCc2ccc([N+](=O)[O-])cc2)cc(=O)n(C)c1=O,406.20849,[M+H]+,20.0,test,Cn1c(NCCN(CCO)CCCc2ccc([N+](=O)[O-])cc2)cc(=O)n(C)c1=O +536569,CCCCCCCCCc1cc(=O)c2ccccc2n1C,286.21654,[M+H]+,20.0,test,CCCCCCCCCc1cc(=O)c2ccccc2n1C +536570,CCCCCCCCCc1cc(=O)c2ccccc2n1C,286.21654,[M+H]+,20.0,test,CCCCCCCCCc1cc(=O)c2ccccc2n1C +536571,CCCCCCCCCc1cc(=O)c2ccccc2n1C,286.21654,[M+H]+,60.0,test,CCCCCCCCCc1cc(=O)c2ccccc2n1C +536572,CCCCCCCCCc1cc(=O)c2ccccc2n1C,286.21654,[M+H]+,20.0,test,CCCCCCCCCc1cc(=O)c2ccccc2n1C +536573,CCCCCCCCCc1cc(=O)c2ccccc2n1C,286.21654,[M+H]+,60.0,test,CCCCCCCCCc1cc(=O)c2ccccc2n1C +536574,CCCCCCCCCc1cc(=O)c2ccccc2n1C,286.21654,[M+H]+,20.0,test,CCCCCCCCCc1cc(=O)c2ccccc2n1C +536575,COc1c(OC)cc(C(C)NC(=O)CN2CCCCCCC2=O)cc1,349.21218,[M+H]+,20.0,test,COc1ccc(C(C)NC(=O)CN2CCCCCCC2=O)cc1OC +536576,COc1c(OC)cc(C(C)NC(=O)CN2CCCCCCC2=O)cc1,349.21218,[M+H]+,20.0,test,COc1ccc(C(C)NC(=O)CN2CCCCCCC2=O)cc1OC +536577,COc1c(OC)cc(C(C)NC(=O)CN2CCCCCCC2=O)cc1,349.21218,[M+H]+,60.0,test,COc1ccc(C(C)NC(=O)CN2CCCCCCC2=O)cc1OC +536578,COc1c(OC)cc(C(C)NC(=O)CN2CCCCCCC2=O)cc1,349.21218,[M+H]+,15.0,test,COc1ccc(C(C)NC(=O)CN2CCCCCCC2=O)cc1OC +536579,COc1c(OC)cc(C(C)NC(=O)CN2CCCCCCC2=O)cc1,349.21218,[M+H]+,20.0,test,COc1ccc(C(C)NC(=O)CN2CCCCCCC2=O)cc1OC +536580,Cc1cc(COCC(=O)N2CC(C)(C)O[C@@]3(C[C@@H]4CC[C@H]3C4)C2)no1,349.21218,[M+H]+,20.0,test,Cc1cc(COCC(=O)N2CC(C)(C)O[C@@]3(C[C@@H]4CC[C@H]3C4)C2)no1 +536581,Cc1cc(COCC(=O)N2CC(C)(C)O[C@@]3(C[C@@H]4CC[C@H]3C4)C2)no1,349.21218,[M+H]+,20.0,test,Cc1cc(COCC(=O)N2CC(C)(C)O[C@@]3(C[C@@H]4CC[C@H]3C4)C2)no1 +536582,Cc1cc(COCC(=O)N2CC(C)(C)O[C@@]3(C[C@@H]4CC[C@H]3C4)C2)no1,349.21218,[M+H]+,60.0,test,Cc1cc(COCC(=O)N2CC(C)(C)O[C@@]3(C[C@@H]4CC[C@H]3C4)C2)no1 +536583,Cc1cc(COCC(=O)N2CC(C)(C)O[C@@]3(C[C@@H]4CC[C@H]3C4)C2)no1,349.21218,[M+H]+,30.0,test,Cc1cc(COCC(=O)N2CC(C)(C)O[C@@]3(C[C@@H]4CC[C@H]3C4)C2)no1 +536584,Cc1cc(COCC(=O)N2CC(C)(C)O[C@@]3(C[C@@H]4CC[C@H]3C4)C2)no1,349.21218,[M+H]+,20.0,test,Cc1cc(COCC(=O)N2CC(C)(C)O[C@@]3(C[C@@H]4CC[C@H]3C4)C2)no1 +536585,Cc1cc(COCC(=O)N2CC(C)(C)O[C@@]3(C[C@@H]4CC[C@H]3C4)C2)no1,349.21218,[M+H]+,60.0,test,Cc1cc(COCC(=O)N2CC(C)(C)O[C@@]3(C[C@@H]4CC[C@H]3C4)C2)no1 +536586,Cc1cc(COCC(=O)N2CC(C)(C)O[C@@]3(C[C@@H]4CC[C@H]3C4)C2)no1,349.21218,[M+H]+,30.0,test,Cc1cc(COCC(=O)N2CC(C)(C)O[C@@]3(C[C@@H]4CC[C@H]3C4)C2)no1 +536587,Cc1cc(COCC(=O)N2CC(C)(C)O[C@@]3(C[C@@H]4CC[C@H]3C4)C2)no1,349.21218,[M+H]+,20.0,test,Cc1cc(COCC(=O)N2CC(C)(C)O[C@@]3(C[C@@H]4CC[C@H]3C4)C2)no1 +536588,Cc1cc(COCC(=O)N2CC(C)(C)O[C@@]3(C[C@@H]4CC[C@H]3C4)C2)no1,371.19412,[M+Na]+,20.0,test,Cc1cc(COCC(=O)N2CC(C)(C)O[C@@]3(C[C@@H]4CC[C@H]3C4)C2)no1 +536589,Cc1cc(COCC(=O)N2CC(C)(C)O[C@@]3(C[C@@H]4CC[C@H]3C4)C2)no1,371.19412,[M+Na]+,60.0,test,Cc1cc(COCC(=O)N2CC(C)(C)O[C@@]3(C[C@@H]4CC[C@H]3C4)C2)no1 +536590,Cc1cc(COCC(=O)N2CC(C)(C)O[C@@]3(C[C@@H]4CC[C@H]3C4)C2)no1,371.19412,[M+Na]+,20.0,test,Cc1cc(COCC(=O)N2CC(C)(C)O[C@@]3(C[C@@H]4CC[C@H]3C4)C2)no1 +536591,Cc1cc(COCC(=O)N2CC(C)(C)O[C@@]3(C[C@@H]4CC[C@H]3C4)C2)no1,371.19412,[M+Na]+,45.0,test,Cc1cc(COCC(=O)N2CC(C)(C)O[C@@]3(C[C@@H]4CC[C@H]3C4)C2)no1 +536592,CC(=O)OCC(=O)NCCCOc1cccc(CN2CCCCC2)c1,349.21218,[M+H]+,20.0,test,CC(=O)OCC(=O)NCCCOc1cccc(CN2CCCCC2)c1 +536593,CC(=O)OCC(=O)NCCCOc1cccc(CN2CCCCC2)c1,349.21218,[M+H]+,20.0,test,CC(=O)OCC(=O)NCCCOc1cccc(CN2CCCCC2)c1 +536594,CC(=O)OCC(=O)NCCCOc1cccc(CN2CCCCC2)c1,349.21218,[M+H]+,60.0,test,CC(=O)OCC(=O)NCCCOc1cccc(CN2CCCCC2)c1 +536595,CC(=O)OCC(=O)NCCCOc1cccc(CN2CCCCC2)c1,349.21218,[M+H]+,20.0,test,CC(=O)OCC(=O)NCCCOc1cccc(CN2CCCCC2)c1 +536596,CC(=O)OCC(=O)NCCCOc1cccc(CN2CCCCC2)c1,349.21218,[M+H]+,45.0,test,CC(=O)OCC(=O)NCCCOc1cccc(CN2CCCCC2)c1 +536597,CC(=O)OCC(=O)NCCCOc1cccc(CN2CCCCC2)c1,349.21218,[M+H]+,60.0,test,CC(=O)OCC(=O)NCCCOc1cccc(CN2CCCCC2)c1 +536598,CC(=O)OCC(=O)NCCCOc1cccc(CN2CCCCC2)c1,349.21218,[M+H]+,20.0,test,CC(=O)OCC(=O)NCCCOc1cccc(CN2CCCCC2)c1 +536599,CC(=O)OCC(=O)NCCCOc1cccc(CN2CCCCC2)c1,349.21218,[M+H]+,45.0,test,CC(=O)OCC(=O)NCCCOc1cccc(CN2CCCCC2)c1 +536600,CC(=O)OCC(=O)NCCCOc1cccc(CN2CCCCC2)c1,349.21218,[M+H]+,20.0,test,CC(=O)OCC(=O)NCCCOc1cccc(CN2CCCCC2)c1 +536601,CC(=O)OCC(=O)NCCCOc1cccc(CN2CCCCC2)c1,349.21218,[M+H]+,20.0,test,CC(=O)OCC(=O)NCCCOc1cccc(CN2CCCCC2)c1 +536602,CC(=O)OCC(=O)NCCCOc1cccc(CN2CCCCC2)c1,349.21218,[M+H]+,60.0,test,CC(=O)OCC(=O)NCCCOc1cccc(CN2CCCCC2)c1 +536603,CC(=O)OCC(=O)NCCCOc1cccc(CN2CCCCC2)c1,349.21218,[M+H]+,20.0,test,CC(=O)OCC(=O)NCCCOc1cccc(CN2CCCCC2)c1 +536604,CC(=O)OCC(=O)NCCCOc1cccc(CN2CCCCC2)c1,349.21218,[M+H]+,45.0,test,CC(=O)OCC(=O)NCCCOc1cccc(CN2CCCCC2)c1 +536605,CC(=O)OCC(=O)NCCCOc1cccc(CN2CCCCC2)c1,349.21218,[M+H]+,60.0,test,CC(=O)OCC(=O)NCCCOc1cccc(CN2CCCCC2)c1 +536606,CC(=O)OCC(=O)NCCCOc1cccc(CN2CCCCC2)c1,349.21218,[M+H]+,20.0,test,CC(=O)OCC(=O)NCCCOc1cccc(CN2CCCCC2)c1 +536607,CC(=O)OCC(=O)NCCCOc1cccc(CN2CCCCC2)c1,349.21218,[M+H]+,45.0,test,CC(=O)OCC(=O)NCCCOc1cccc(CN2CCCCC2)c1 +536608,COc1ccc(C2(CNC(=O)NC3CCOCC3)CCOCC2)cc1,393.20311,[M+FA]-,20.0,test,COc1ccc(C2(CNC(=O)NC3CCOCC3)CCOCC2)cc1 +536609,COc1ccc(C2(CNC(=O)NC3CCOCC3)CCOCC2)cc1,393.20311,[M+FA]-,20.0,test,COc1ccc(C2(CNC(=O)NC3CCOCC3)CCOCC2)cc1 +536610,COc1ccc(C2(CNC(=O)NC3CCOCC3)CCOCC2)cc1,393.20311,[M+FA]-,60.0,test,COc1ccc(C2(CNC(=O)NC3CCOCC3)CCOCC2)cc1 +536611,COc1ccc(C2(CNC(=O)NC3CCOCC3)CCOCC2)cc1,393.20311,[M+FA]-,15.0,test,COc1ccc(C2(CNC(=O)NC3CCOCC3)CCOCC2)cc1 +536612,COc1ccc(C2(CNC(=O)NC3CCOCC3)CCOCC2)cc1,393.20311,[M+FA]-,20.0,test,COc1ccc(C2(CNC(=O)NC3CCOCC3)CCOCC2)cc1 +536613,COc1ccc(C2(CNC(=O)NC3CCOCC3)CCOCC2)cc1,349.21218,[M+H]+,20.0,test,COc1ccc(C2(CNC(=O)NC3CCOCC3)CCOCC2)cc1 +536614,COc1ccc(C2(CNC(=O)NC3CCOCC3)CCOCC2)cc1,349.21218,[M+H]+,20.0,test,COc1ccc(C2(CNC(=O)NC3CCOCC3)CCOCC2)cc1 +536615,COc1ccc(C2(CNC(=O)NC3CCOCC3)CCOCC2)cc1,349.21218,[M+H]+,60.0,test,COc1ccc(C2(CNC(=O)NC3CCOCC3)CCOCC2)cc1 +536616,COc1ccc(C2(CNC(=O)NC3CCOCC3)CCOCC2)cc1,349.21218,[M+H]+,15.0,test,COc1ccc(C2(CNC(=O)NC3CCOCC3)CCOCC2)cc1 +536617,COc1ccc(C2(CNC(=O)NC3CCOCC3)CCOCC2)cc1,349.21218,[M+H]+,20.0,test,COc1ccc(C2(CNC(=O)NC3CCOCC3)CCOCC2)cc1 +536618,CC(C)(C)OC(=O)N[C@H]1CCC[C@H](NC(=O)OCc2ccccc2)C1,349.21218,[M+H]+,20.0,test,CC(C)(C)OC(=O)N[C@H]1CCC[C@H](NC(=O)OCc2ccccc2)C1 +536619,CC(C)(C)OC(=O)N[C@H]1CCC[C@H](NC(=O)OCc2ccccc2)C1,349.21218,[M+H]+,20.0,test,CC(C)(C)OC(=O)N[C@H]1CCC[C@H](NC(=O)OCc2ccccc2)C1 +536620,CC(C)(C)OC(=O)N[C@H]1CCC[C@H](NC(=O)OCc2ccccc2)C1,349.21218,[M+H]+,60.0,test,CC(C)(C)OC(=O)N[C@H]1CCC[C@H](NC(=O)OCc2ccccc2)C1 +536621,CC(C)(C)OC(=O)N[C@H]1CCC[C@H](NC(=O)OCc2ccccc2)C1,349.21218,[M+H]+,30.0,test,CC(C)(C)OC(=O)N[C@H]1CCC[C@H](NC(=O)OCc2ccccc2)C1 +536622,CC(C)(C)OC(=O)N[C@H]1CCC[C@H](NC(=O)OCc2ccccc2)C1,349.21218,[M+H]+,20.0,test,CC(C)(C)OC(=O)N[C@H]1CCC[C@H](NC(=O)OCc2ccccc2)C1 +536623,CC(C)(C)OC(=O)N[C@H]1CCC[C@H](NC(=O)OCc2ccccc2)C1,371.19412,[M+Na]+,30.0,test,CC(C)(C)OC(=O)N[C@H]1CCC[C@H](NC(=O)OCc2ccccc2)C1 +536624,CC(C)(C)OC(=O)N[C@H]1CCC[C@H](NC(=O)OCc2ccccc2)C1,371.19412,[M+Na]+,30.0,test,CC(C)(C)OC(=O)N[C@H]1CCC[C@H](NC(=O)OCc2ccccc2)C1 +536625,CC(C)(C)OC(=O)N[C@H]1CCC[C@H](NC(=O)OCc2ccccc2)C1,371.19412,[M+Na]+,60.0,test,CC(C)(C)OC(=O)N[C@H]1CCC[C@H](NC(=O)OCc2ccccc2)C1 +536626,CC(C)(C)OC(=O)N[C@H]1CCC[C@H](NC(=O)OCc2ccccc2)C1,371.19412,[M+Na]+,20.0,test,CC(C)(C)OC(=O)N[C@H]1CCC[C@H](NC(=O)OCc2ccccc2)C1 +536627,CC(C)(C)OC(=O)N[C@H]1CCC[C@H](NC(=O)OCc2ccccc2)C1,371.19412,[M+Na]+,30.0,test,CC(C)(C)OC(=O)N[C@H]1CCC[C@H](NC(=O)OCc2ccccc2)C1 +536628,COC(=O)CCCNC(=O)C(CC(C)C)NC(=O)c1ccc(OC)cc1,363.19255,[M-H]-,20.0,test,COC(=O)CCCNC(=O)C(CC(C)C)NC(=O)c1ccc(OC)cc1 +536629,COC(=O)CCCNC(=O)C(CC(C)C)NC(=O)c1ccc(OC)cc1,363.19255,[M-H]-,20.0,test,COC(=O)CCCNC(=O)C(CC(C)C)NC(=O)c1ccc(OC)cc1 +536630,COC(=O)CCCNC(=O)C(CC(C)C)NC(=O)c1ccc(OC)cc1,363.19255,[M-H]-,60.0,test,COC(=O)CCCNC(=O)C(CC(C)C)NC(=O)c1ccc(OC)cc1 +536631,COC(=O)CCCNC(=O)C(CC(C)C)NC(=O)c1ccc(OC)cc1,363.19255,[M-H]-,15.0,test,COC(=O)CCCNC(=O)C(CC(C)C)NC(=O)c1ccc(OC)cc1 +536632,COC(=O)CCCNC(=O)C(CC(C)C)NC(=O)c1ccc(OC)cc1,363.19255,[M-H]-,20.0,test,COC(=O)CCCNC(=O)C(CC(C)C)NC(=O)c1ccc(OC)cc1 +536633,COC(=O)CCCNC(=O)C(CC(C)C)NC(=O)c1ccc(OC)cc1,399.16922,[M+Cl]-,20.0,test,COC(=O)CCCNC(=O)C(CC(C)C)NC(=O)c1ccc(OC)cc1 +536634,COC(=O)CCCNC(=O)C(CC(C)C)NC(=O)c1ccc(OC)cc1,399.16922,[M+Cl]-,20.0,test,COC(=O)CCCNC(=O)C(CC(C)C)NC(=O)c1ccc(OC)cc1 +536635,COC(=O)CCCNC(=O)C(CC(C)C)NC(=O)c1ccc(OC)cc1,399.16922,[M+Cl]-,60.0,test,COC(=O)CCCNC(=O)C(CC(C)C)NC(=O)c1ccc(OC)cc1 +536636,COC(=O)CCCNC(=O)C(CC(C)C)NC(=O)c1ccc(OC)cc1,399.16922,[M+Cl]-,30.0,test,COC(=O)CCCNC(=O)C(CC(C)C)NC(=O)c1ccc(OC)cc1 +536637,COC(=O)CCCNC(=O)C(CC(C)C)NC(=O)c1ccc(OC)cc1,399.16922,[M+Cl]-,20.0,test,COC(=O)CCCNC(=O)C(CC(C)C)NC(=O)c1ccc(OC)cc1 +536638,COC(=O)CCCNC(=O)C(CC(C)C)NC(=O)c1ccc(OC)cc1,409.19802,[M+FA]-,15.0,test,COC(=O)CCCNC(=O)C(CC(C)C)NC(=O)c1ccc(OC)cc1 +536639,COC(=O)CCCNC(=O)C(CC(C)C)NC(=O)c1ccc(OC)cc1,409.19802,[M+FA]-,15.0,test,COC(=O)CCCNC(=O)C(CC(C)C)NC(=O)c1ccc(OC)cc1 +536640,COC(=O)CCCNC(=O)C(CC(C)C)NC(=O)c1ccc(OC)cc1,409.19802,[M+FA]-,20.0,test,COC(=O)CCCNC(=O)C(CC(C)C)NC(=O)c1ccc(OC)cc1 +536641,COC(=O)CCCNC(=O)C(CC(C)C)NC(=O)c1ccc(OC)cc1,409.19802,[M+FA]-,60.0,test,COC(=O)CCCNC(=O)C(CC(C)C)NC(=O)c1ccc(OC)cc1 +536642,COC(=O)CCCNC(=O)C(CC(C)C)NC(=O)c1ccc(OC)cc1,409.19802,[M+FA]-,15.0,test,COC(=O)CCCNC(=O)C(CC(C)C)NC(=O)c1ccc(OC)cc1 +536643,COC(=O)C(CC(C)C)NC(=O)CCCNC(=O)c1ccc(OC)cc1,363.19255,[M-H]-,20.0,test,COC(=O)C(CC(C)C)NC(=O)CCCNC(=O)c1ccc(OC)cc1 +536644,COC(=O)C(CC(C)C)NC(=O)CCCNC(=O)c1ccc(OC)cc1,363.19255,[M-H]-,20.0,test,COC(=O)C(CC(C)C)NC(=O)CCCNC(=O)c1ccc(OC)cc1 +536645,COC(=O)C(CC(C)C)NC(=O)CCCNC(=O)c1ccc(OC)cc1,363.19255,[M-H]-,15.0,test,COC(=O)C(CC(C)C)NC(=O)CCCNC(=O)c1ccc(OC)cc1 +536646,COC(=O)C(CC(C)C)NC(=O)CCCNC(=O)c1ccc(OC)cc1,363.19255,[M-H]-,60.0,test,COC(=O)C(CC(C)C)NC(=O)CCCNC(=O)c1ccc(OC)cc1 +536647,COC(=O)C(CC(C)C)NC(=O)CCCNC(=O)c1ccc(OC)cc1,363.19255,[M-H]-,20.0,test,COC(=O)C(CC(C)C)NC(=O)CCCNC(=O)c1ccc(OC)cc1 +536648,COC(=O)C(CC(C)C)NC(=O)CCCNC(=O)c1ccc(OC)cc1,409.19802,[M+FA]-,20.0,test,COC(=O)C(CC(C)C)NC(=O)CCCNC(=O)c1ccc(OC)cc1 +536649,COC(=O)C(CC(C)C)NC(=O)CCCNC(=O)c1ccc(OC)cc1,409.19802,[M+FA]-,20.0,test,COC(=O)C(CC(C)C)NC(=O)CCCNC(=O)c1ccc(OC)cc1 +536650,COC(=O)C(CC(C)C)NC(=O)CCCNC(=O)c1ccc(OC)cc1,409.19802,[M+FA]-,60.0,test,COC(=O)C(CC(C)C)NC(=O)CCCNC(=O)c1ccc(OC)cc1 +536651,COC(=O)C(CC(C)C)NC(=O)CCCNC(=O)c1ccc(OC)cc1,409.19802,[M+FA]-,15.0,test,COC(=O)C(CC(C)C)NC(=O)CCCNC(=O)c1ccc(OC)cc1 +536652,COC(=O)C(CC(C)C)NC(=O)CCCNC(=O)c1ccc(OC)cc1,409.19802,[M+FA]-,20.0,test,COC(=O)C(CC(C)C)NC(=O)CCCNC(=O)c1ccc(OC)cc1 +536653,COC(=O)CCCNC(=O)C(CC(C)C)NC(=O)c1ccc(OC)cc1,365.2071,[M+H]+,20.0,test,COC(=O)CCCNC(=O)C(CC(C)C)NC(=O)c1ccc(OC)cc1 +536654,COC(=O)CCCNC(=O)C(CC(C)C)NC(=O)c1ccc(OC)cc1,365.2071,[M+H]+,20.0,test,COC(=O)CCCNC(=O)C(CC(C)C)NC(=O)c1ccc(OC)cc1 +536655,COC(=O)CCCNC(=O)C(CC(C)C)NC(=O)c1ccc(OC)cc1,365.2071,[M+H]+,60.0,test,COC(=O)CCCNC(=O)C(CC(C)C)NC(=O)c1ccc(OC)cc1 +536656,COC(=O)CCCNC(=O)C(CC(C)C)NC(=O)c1ccc(OC)cc1,365.2071,[M+H]+,15.0,test,COC(=O)CCCNC(=O)C(CC(C)C)NC(=O)c1ccc(OC)cc1 +536657,COC(=O)CCCNC(=O)C(CC(C)C)NC(=O)c1ccc(OC)cc1,365.2071,[M+H]+,20.0,test,COC(=O)CCCNC(=O)C(CC(C)C)NC(=O)c1ccc(OC)cc1 +536658,COC(=O)CCCNC(=O)C(CC(C)C)NC(=O)c1ccc(OC)cc1,365.2071,[M+H]+,60.0,test,COC(=O)CCCNC(=O)C(CC(C)C)NC(=O)c1ccc(OC)cc1 +536659,COC(=O)CCCNC(=O)C(CC(C)C)NC(=O)c1ccc(OC)cc1,365.2071,[M+H]+,15.0,test,COC(=O)CCCNC(=O)C(CC(C)C)NC(=O)c1ccc(OC)cc1 +536660,COC(=O)CCCNC(=O)C(CC(C)C)NC(=O)c1ccc(OC)cc1,365.2071,[M+H]+,20.0,test,COC(=O)CCCNC(=O)C(CC(C)C)NC(=O)c1ccc(OC)cc1 +536661,COC(=O)C(CC(C)C)NC(=O)CCCNC(=O)c1ccc(OC)cc1,365.2071,[M+H]+,20.0,test,COC(=O)C(CC(C)C)NC(=O)CCCNC(=O)c1ccc(OC)cc1 +536662,COC(=O)C(CC(C)C)NC(=O)CCCNC(=O)c1ccc(OC)cc1,365.2071,[M+H]+,20.0,test,COC(=O)C(CC(C)C)NC(=O)CCCNC(=O)c1ccc(OC)cc1 +536663,COC(=O)C(CC(C)C)NC(=O)CCCNC(=O)c1ccc(OC)cc1,365.2071,[M+H]+,60.0,test,COC(=O)C(CC(C)C)NC(=O)CCCNC(=O)c1ccc(OC)cc1 +536664,COC(=O)C(CC(C)C)NC(=O)CCCNC(=O)c1ccc(OC)cc1,365.2071,[M+H]+,30.0,test,COC(=O)C(CC(C)C)NC(=O)CCCNC(=O)c1ccc(OC)cc1 +536665,COC(=O)C(CC(C)C)NC(=O)CCCNC(=O)c1ccc(OC)cc1,365.2071,[M+H]+,20.0,test,COC(=O)C(CC(C)C)NC(=O)CCCNC(=O)c1ccc(OC)cc1 +536666,COC(=O)C(CC(C)C)NC(=O)CCCNC(=O)c1ccc(OC)cc1,365.2071,[M+H]+,60.0,test,COC(=O)C(CC(C)C)NC(=O)CCCNC(=O)c1ccc(OC)cc1 +536667,COC(=O)C(CC(C)C)NC(=O)CCCNC(=O)c1ccc(OC)cc1,365.2071,[M+H]+,30.0,test,COC(=O)C(CC(C)C)NC(=O)CCCNC(=O)c1ccc(OC)cc1 +536668,COC(=O)C(CC(C)C)NC(=O)CCCNC(=O)c1ccc(OC)cc1,365.2071,[M+H]+,20.0,test,COC(=O)C(CC(C)C)NC(=O)CCCNC(=O)c1ccc(OC)cc1 +536669,CC(C)C(=O)NC1CCCN(C(=O)c2c(N3CCCC3)nccc2)C1,389.21943,[M+FA]-,20.0,test,CC(C)C(=O)NC1CCCN(C(=O)c2cccnc2N2CCCC2)C1 +536670,CC(C)C(=O)NC1CCCN(C(=O)c2c(N3CCCC3)nccc2)C1,389.21943,[M+FA]-,20.0,test,CC(C)C(=O)NC1CCCN(C(=O)c2cccnc2N2CCCC2)C1 +536671,CC(C)C(=O)NC1CCCN(C(=O)c2c(N3CCCC3)nccc2)C1,389.21943,[M+FA]-,60.0,test,CC(C)C(=O)NC1CCCN(C(=O)c2cccnc2N2CCCC2)C1 +536672,CC(C)C(=O)NC1CCCN(C(=O)c2c(N3CCCC3)nccc2)C1,389.21943,[M+FA]-,15.0,test,CC(C)C(=O)NC1CCCN(C(=O)c2cccnc2N2CCCC2)C1 +536673,CC(C)C(=O)NC1CCCN(C(=O)c2c(N3CCCC3)nccc2)C1,389.21943,[M+FA]-,20.0,test,CC(C)C(=O)NC1CCCN(C(=O)c2cccnc2N2CCCC2)C1 +536674,Cn1nc(C2CC2)cc1CNC(=O)[C@H]1CCCC[C@H]1N1CCCC1=O,389.21943,[M+FA]-,15.0,test,Cn1nc(C2CC2)cc1CNC(=O)[C@H]1CCCC[C@H]1N1CCCC1=O +536675,Cn1nc(C2CC2)cc1CNC(=O)[C@H]1CCCC[C@H]1N1CCCC1=O,389.21943,[M+FA]-,15.0,test,Cn1nc(C2CC2)cc1CNC(=O)[C@H]1CCCC[C@H]1N1CCCC1=O +536676,Cn1nc(C2CC2)cc1CNC(=O)[C@H]1CCCC[C@H]1N1CCCC1=O,389.21943,[M+FA]-,20.0,test,Cn1nc(C2CC2)cc1CNC(=O)[C@H]1CCCC[C@H]1N1CCCC1=O +536677,Cn1nc(C2CC2)cc1CNC(=O)[C@H]1CCCC[C@H]1N1CCCC1=O,389.21943,[M+FA]-,60.0,test,Cn1nc(C2CC2)cc1CNC(=O)[C@H]1CCCC[C@H]1N1CCCC1=O +536678,Cn1nc(C2CC2)cc1CNC(=O)[C@H]1CCCC[C@H]1N1CCCC1=O,389.21943,[M+FA]-,15.0,test,Cn1nc(C2CC2)cc1CNC(=O)[C@H]1CCCC[C@H]1N1CCCC1=O +536679,Cc1nc(C2CCCN2CC(=O)NC2C3CC4CC(C3)CC2C4)no1,345.2285,[M+H]+,20.0,test,Cc1nc(C2CCCN2CC(=O)NC2C3CC4CC(C3)CC2C4)no1 +536680,Cc1nc(C2CCCN2CC(=O)NC2C3CC4CC(C3)CC2C4)no1,345.2285,[M+H]+,20.0,test,Cc1nc(C2CCCN2CC(=O)NC2C3CC4CC(C3)CC2C4)no1 +536681,Cc1nc(C2CCCN2CC(=O)NC2C3CC4CC(C3)CC2C4)no1,345.2285,[M+H]+,60.0,test,Cc1nc(C2CCCN2CC(=O)NC2C3CC4CC(C3)CC2C4)no1 +536682,Cc1nc(C2CCCN2CC(=O)NC2C3CC4CC(C3)CC2C4)no1,345.2285,[M+H]+,30.0,test,Cc1nc(C2CCCN2CC(=O)NC2C3CC4CC(C3)CC2C4)no1 +536683,Cc1nc(C2CCCN2CC(=O)NC2C3CC4CC(C3)CC2C4)no1,345.2285,[M+H]+,20.0,test,Cc1nc(C2CCCN2CC(=O)NC2C3CC4CC(C3)CC2C4)no1 +536684,Cc1nc(C2CCCN2CC(=O)NC2C3CC4CC(C3)CC2C4)no1,345.2285,[M+H]+,60.0,test,Cc1nc(C2CCCN2CC(=O)NC2C3CC4CC(C3)CC2C4)no1 +536685,Cc1nc(C2CCCN2CC(=O)NC2C3CC4CC(C3)CC2C4)no1,345.2285,[M+H]+,30.0,test,Cc1nc(C2CCCN2CC(=O)NC2C3CC4CC(C3)CC2C4)no1 +536686,Cc1nc(C2CCCN2CC(=O)NC2C3CC4CC(C3)CC2C4)no1,345.2285,[M+H]+,20.0,test,Cc1nc(C2CCCN2CC(=O)NC2C3CC4CC(C3)CC2C4)no1 +536687,CNC1CCCN(C(=O)CCNC(=O)N2CCc3ccccc3C2)C1,345.2285,[M+H]+,20.0,test,CNC1CCCN(C(=O)CCNC(=O)N2CCc3ccccc3C2)C1 +536688,CNC1CCCN(C(=O)CCNC(=O)N2CCc3ccccc3C2)C1,345.2285,[M+H]+,20.0,test,CNC1CCCN(C(=O)CCNC(=O)N2CCc3ccccc3C2)C1 +536689,CNC1CCCN(C(=O)CCNC(=O)N2CCc3ccccc3C2)C1,345.2285,[M+H]+,60.0,test,CNC1CCCN(C(=O)CCNC(=O)N2CCc3ccccc3C2)C1 +536690,CNC1CCCN(C(=O)CCNC(=O)N2CCc3ccccc3C2)C1,345.2285,[M+H]+,30.0,test,CNC1CCCN(C(=O)CCNC(=O)N2CCc3ccccc3C2)C1 +536691,CNC1CCCN(C(=O)CCNC(=O)N2CCc3ccccc3C2)C1,345.2285,[M+H]+,20.0,test,CNC1CCCN(C(=O)CCNC(=O)N2CCc3ccccc3C2)C1 +536692,CNC1CCCN(C(=O)CCNC(=O)N2CCc3ccccc3C2)C1,345.2285,[M+H]+,60.0,test,CNC1CCCN(C(=O)CCNC(=O)N2CCc3ccccc3C2)C1 +536693,CNC1CCCN(C(=O)CCNC(=O)N2CCc3ccccc3C2)C1,345.2285,[M+H]+,30.0,test,CNC1CCCN(C(=O)CCNC(=O)N2CCc3ccccc3C2)C1 +536694,CNC1CCCN(C(=O)CCNC(=O)N2CCc3ccccc3C2)C1,345.2285,[M+H]+,20.0,test,CNC1CCCN(C(=O)CCNC(=O)N2CCc3ccccc3C2)C1 +536695,CC(C)C(=O)NC1CCCN(C(=O)c2c(N3CCCC3)nccc2)C1,345.2285,[M+H]+,20.0,test,CC(C)C(=O)NC1CCCN(C(=O)c2cccnc2N2CCCC2)C1 +536696,CC(C)C(=O)NC1CCCN(C(=O)c2c(N3CCCC3)nccc2)C1,345.2285,[M+H]+,20.0,test,CC(C)C(=O)NC1CCCN(C(=O)c2cccnc2N2CCCC2)C1 +536697,CC(C)C(=O)NC1CCCN(C(=O)c2c(N3CCCC3)nccc2)C1,345.2285,[M+H]+,60.0,test,CC(C)C(=O)NC1CCCN(C(=O)c2cccnc2N2CCCC2)C1 +536698,CC(C)C(=O)NC1CCCN(C(=O)c2c(N3CCCC3)nccc2)C1,345.2285,[M+H]+,30.0,test,CC(C)C(=O)NC1CCCN(C(=O)c2cccnc2N2CCCC2)C1 +536699,CC(C)C(=O)NC1CCCN(C(=O)c2c(N3CCCC3)nccc2)C1,345.2285,[M+H]+,20.0,test,CC(C)C(=O)NC1CCCN(C(=O)c2cccnc2N2CCCC2)C1 +536700,CC(C)C(=O)NC1CCCN(C(=O)c2c(N3CCCC3)nccc2)C1,345.2285,[M+H]+,60.0,test,CC(C)C(=O)NC1CCCN(C(=O)c2cccnc2N2CCCC2)C1 +536701,CC(C)C(=O)NC1CCCN(C(=O)c2c(N3CCCC3)nccc2)C1,345.2285,[M+H]+,30.0,test,CC(C)C(=O)NC1CCCN(C(=O)c2cccnc2N2CCCC2)C1 +536702,CC(C)C(=O)NC1CCCN(C(=O)c2c(N3CCCC3)nccc2)C1,345.2285,[M+H]+,20.0,test,CC(C)C(=O)NC1CCCN(C(=O)c2cccnc2N2CCCC2)C1 +536703,Cn1nc(C2CC2)cc1CNC(=O)[C@H]1CCCC[C@H]1N1CCCC1=O,345.2285,[M+H]+,20.0,test,Cn1nc(C2CC2)cc1CNC(=O)[C@H]1CCCC[C@H]1N1CCCC1=O +536704,Cn1nc(C2CC2)cc1CNC(=O)[C@H]1CCCC[C@H]1N1CCCC1=O,345.2285,[M+H]+,20.0,test,Cn1nc(C2CC2)cc1CNC(=O)[C@H]1CCCC[C@H]1N1CCCC1=O +536705,Cn1nc(C2CC2)cc1CNC(=O)[C@H]1CCCC[C@H]1N1CCCC1=O,345.2285,[M+H]+,60.0,test,Cn1nc(C2CC2)cc1CNC(=O)[C@H]1CCCC[C@H]1N1CCCC1=O +536706,Cn1nc(C2CC2)cc1CNC(=O)[C@H]1CCCC[C@H]1N1CCCC1=O,345.2285,[M+H]+,30.0,test,Cn1nc(C2CC2)cc1CNC(=O)[C@H]1CCCC[C@H]1N1CCCC1=O +536707,Cn1nc(C2CC2)cc1CNC(=O)[C@H]1CCCC[C@H]1N1CCCC1=O,345.2285,[M+H]+,20.0,test,Cn1nc(C2CC2)cc1CNC(=O)[C@H]1CCCC[C@H]1N1CCCC1=O +536708,Cn1nc(C2CC2)cc1CNC(=O)[C@H]1CCCC[C@H]1N1CCCC1=O,345.2285,[M+H]+,60.0,test,Cn1nc(C2CC2)cc1CNC(=O)[C@H]1CCCC[C@H]1N1CCCC1=O +536709,Cn1nc(C2CC2)cc1CNC(=O)[C@H]1CCCC[C@H]1N1CCCC1=O,345.2285,[M+H]+,30.0,test,Cn1nc(C2CC2)cc1CNC(=O)[C@H]1CCCC[C@H]1N1CCCC1=O +536710,Cn1nc(C2CC2)cc1CNC(=O)[C@H]1CCCC[C@H]1N1CCCC1=O,345.2285,[M+H]+,20.0,test,Cn1nc(C2CC2)cc1CNC(=O)[C@H]1CCCC[C@H]1N1CCCC1=O +536711,Cn1nc(C2CC2)cc1CNC(=O)[C@H]1CCCC[C@H]1N1CCCC1=O,367.21044,[M+Na]+,45.0,test,Cn1nc(C2CC2)cc1CNC(=O)[C@H]1CCCC[C@H]1N1CCCC1=O +536712,Cn1nc(C2CC2)cc1CNC(=O)[C@H]1CCCC[C@H]1N1CCCC1=O,367.21044,[M+Na]+,20.0,test,Cn1nc(C2CC2)cc1CNC(=O)[C@H]1CCCC[C@H]1N1CCCC1=O +536713,Cn1nc(C2CC2)cc1CNC(=O)[C@H]1CCCC[C@H]1N1CCCC1=O,367.21044,[M+Na]+,45.0,test,Cn1nc(C2CC2)cc1CNC(=O)[C@H]1CCCC[C@H]1N1CCCC1=O +536714,CN1CCN(c2ccnc(NC(=O)[C@H]3C[C@@H]3C3CCOCC3)c2)CC1,345.2285,[M+H]+,20.0,test,CN1CCN(c2ccnc(NC(=O)[C@H]3C[C@@H]3C3CCOCC3)c2)CC1 +536715,CN1CCN(c2ccnc(NC(=O)[C@H]3C[C@@H]3C3CCOCC3)c2)CC1,345.2285,[M+H]+,20.0,test,CN1CCN(c2ccnc(NC(=O)[C@H]3C[C@@H]3C3CCOCC3)c2)CC1 +536716,CN1CCN(c2ccnc(NC(=O)[C@H]3C[C@@H]3C3CCOCC3)c2)CC1,345.2285,[M+H]+,60.0,test,CN1CCN(c2ccnc(NC(=O)[C@H]3C[C@@H]3C3CCOCC3)c2)CC1 +536717,CN1CCN(c2ccnc(NC(=O)[C@H]3C[C@@H]3C3CCOCC3)c2)CC1,345.2285,[M+H]+,20.0,test,CN1CCN(c2ccnc(NC(=O)[C@H]3C[C@@H]3C3CCOCC3)c2)CC1 +536718,CN1CCN(c2ccnc(NC(=O)[C@H]3C[C@@H]3C3CCOCC3)c2)CC1,345.2285,[M+H]+,45.0,test,CN1CCN(c2ccnc(NC(=O)[C@H]3C[C@@H]3C3CCOCC3)c2)CC1 +536719,CN1CCN(c2ccnc(NC(=O)[C@H]3C[C@@H]3C3CCOCC3)c2)CC1,345.2285,[M+H]+,60.0,test,CN1CCN(c2ccnc(NC(=O)[C@H]3C[C@@H]3C3CCOCC3)c2)CC1 +536720,CN1CCN(c2ccnc(NC(=O)[C@H]3C[C@@H]3C3CCOCC3)c2)CC1,345.2285,[M+H]+,20.0,test,CN1CCN(c2ccnc(NC(=O)[C@H]3C[C@@H]3C3CCOCC3)c2)CC1 +536721,CN1CCN(c2ccnc(NC(=O)[C@H]3C[C@@H]3C3CCOCC3)c2)CC1,345.2285,[M+H]+,45.0,test,CN1CCN(c2ccnc(NC(=O)[C@H]3C[C@@H]3C3CCOCC3)c2)CC1 +536722,O=C(Nc1cnc(OC2CCCC2)cc1)N1CCC(N2CCCC2)C1,345.2285,[M+H]+,20.0,test,O=C(Nc1ccc(OC2CCCC2)nc1)N1CCC(N2CCCC2)C1 +536723,O=C(Nc1cnc(OC2CCCC2)cc1)N1CCC(N2CCCC2)C1,345.2285,[M+H]+,20.0,test,O=C(Nc1ccc(OC2CCCC2)nc1)N1CCC(N2CCCC2)C1 +536724,O=C(Nc1cnc(OC2CCCC2)cc1)N1CCC(N2CCCC2)C1,345.2285,[M+H]+,60.0,test,O=C(Nc1ccc(OC2CCCC2)nc1)N1CCC(N2CCCC2)C1 +536725,O=C(Nc1cnc(OC2CCCC2)cc1)N1CCC(N2CCCC2)C1,345.2285,[M+H]+,15.0,test,O=C(Nc1ccc(OC2CCCC2)nc1)N1CCC(N2CCCC2)C1 +536726,O=C(Nc1cnc(OC2CCCC2)cc1)N1CCC(N2CCCC2)C1,345.2285,[M+H]+,20.0,test,O=C(Nc1ccc(OC2CCCC2)nc1)N1CCC(N2CCCC2)C1 +536727,Cc1noc(C2CCCCN2C(=O)NC2CC3CC2C2CCCC32)n1,345.2285,[M+H]+,20.0,test,Cc1noc(C2CCCCN2C(=O)NC2CC3CC2C2CCCC32)n1 +536728,Cc1noc(C2CCCCN2C(=O)NC2CC3CC2C2CCCC32)n1,345.2285,[M+H]+,20.0,test,Cc1noc(C2CCCCN2C(=O)NC2CC3CC2C2CCCC32)n1 +536729,Cc1noc(C2CCCCN2C(=O)NC2CC3CC2C2CCCC32)n1,345.2285,[M+H]+,30.0,test,Cc1noc(C2CCCCN2C(=O)NC2CC3CC2C2CCCC32)n1 +536730,Cc1noc(C2CCCCN2C(=O)NC2CC3CC2C2CCCC32)n1,345.2285,[M+H]+,60.0,test,Cc1noc(C2CCCCN2C(=O)NC2CC3CC2C2CCCC32)n1 +536731,Cc1noc(C2CCCCN2C(=O)NC2CC3CC2C2CCCC32)n1,345.2285,[M+H]+,15.0,test,Cc1noc(C2CCCCN2C(=O)NC2CC3CC2C2CCCC32)n1 +536732,Cc1noc(C2CCCCN2C(=O)NC2CC3CC2C2CCCC32)n1,345.2285,[M+H]+,20.0,test,Cc1noc(C2CCCCN2C(=O)NC2CC3CC2C2CCCC32)n1 +536733,Cc1noc(C2CCCCN2C(=O)NC2CC3CC2C2CCCC32)n1,345.2285,[M+H]+,60.0,test,Cc1noc(C2CCCCN2C(=O)NC2CC3CC2C2CCCC32)n1 +536734,Cc1noc(C2CCCCN2C(=O)NC2CC3CC2C2CCCC32)n1,345.2285,[M+H]+,20.0,test,Cc1noc(C2CCCCN2C(=O)NC2CC3CC2C2CCCC32)n1 +536735,CN1CCN(C(=O)c2ccccc2NC(=O)NC2CCCCC2)CC1,379.19063,[M+Cl]-,20.0,test,CN1CCN(C(=O)c2ccccc2NC(=O)NC2CCCCC2)CC1 +536736,CN1CCN(C(=O)c2ccccc2NC(=O)NC2CCCCC2)CC1,379.19063,[M+Cl]-,20.0,test,CN1CCN(C(=O)c2ccccc2NC(=O)NC2CCCCC2)CC1 +536737,CN1CCN(C(=O)c2ccccc2NC(=O)NC2CCCCC2)CC1,379.19063,[M+Cl]-,15.0,test,CN1CCN(C(=O)c2ccccc2NC(=O)NC2CCCCC2)CC1 +536738,CCCOc1ccc(CCC(=O)NC(Cn2nccn2)C(C)C)cc1,345.2285,[M+H]+,20.0,test,CCCOc1ccc(CCC(=O)NC(Cn2nccn2)C(C)C)cc1 +536739,CCCOc1ccc(CCC(=O)NC(Cn2nccn2)C(C)C)cc1,345.2285,[M+H]+,20.0,test,CCCOc1ccc(CCC(=O)NC(Cn2nccn2)C(C)C)cc1 +536740,CCCOc1ccc(CCC(=O)NC(Cn2nccn2)C(C)C)cc1,345.2285,[M+H]+,60.0,test,CCCOc1ccc(CCC(=O)NC(Cn2nccn2)C(C)C)cc1 +536741,CCCOc1ccc(CCC(=O)NC(Cn2nccn2)C(C)C)cc1,345.2285,[M+H]+,15.0,test,CCCOc1ccc(CCC(=O)NC(Cn2nccn2)C(C)C)cc1 +536742,CCCOc1ccc(CCC(=O)NC(Cn2nccn2)C(C)C)cc1,345.2285,[M+H]+,20.0,test,CCCOc1ccc(CCC(=O)NC(Cn2nccn2)C(C)C)cc1 +536743,CC(C)(C)c1ccc(N2CC3CN(C(=O)C4CCCO4)CC3C2)nn1,345.2285,[M+H]+,20.0,test,CC(C)(C)c1ccc(N2CC3CN(C(=O)C4CCCO4)CC3C2)nn1 +536744,CC(C)(C)c1ccc(N2CC3CN(C(=O)C4CCCO4)CC3C2)nn1,345.2285,[M+H]+,20.0,test,CC(C)(C)c1ccc(N2CC3CN(C(=O)C4CCCO4)CC3C2)nn1 +536745,CC(C)(C)c1ccc(N2CC3CN(C(=O)C4CCCO4)CC3C2)nn1,345.2285,[M+H]+,60.0,test,CC(C)(C)c1ccc(N2CC3CN(C(=O)C4CCCO4)CC3C2)nn1 +536746,CC(C)(C)c1ccc(N2CC3CN(C(=O)C4CCCO4)CC3C2)nn1,345.2285,[M+H]+,20.0,test,CC(C)(C)c1ccc(N2CC3CN(C(=O)C4CCCO4)CC3C2)nn1 +536747,CC(C)(C)c1ccc(N2CC3CN(C(=O)C4CCCO4)CC3C2)nn1,345.2285,[M+H]+,20.0,test,CC(C)(C)c1ccc(N2CC3CN(C(=O)C4CCCO4)CC3C2)nn1 +536748,CC(C)(C)c1ccc(N2CC3CN(C(=O)C4CCCO4)CC3C2)nn1,345.2285,[M+H]+,60.0,test,CC(C)(C)c1ccc(N2CC3CN(C(=O)C4CCCO4)CC3C2)nn1 +536749,CN1CCN(C(=O)c2ccccc2NC(=O)NC2CCCCC2)CC1,345.2285,[M+H]+,20.0,test,CN1CCN(C(=O)c2ccccc2NC(=O)NC2CCCCC2)CC1 +536750,CN1CCN(C(=O)c2ccccc2NC(=O)NC2CCCCC2)CC1,345.2285,[M+H]+,20.0,test,CN1CCN(C(=O)c2ccccc2NC(=O)NC2CCCCC2)CC1 +536751,CN1CCN(C(=O)c2ccccc2NC(=O)NC2CCCCC2)CC1,345.2285,[M+H]+,30.0,test,CN1CCN(C(=O)c2ccccc2NC(=O)NC2CCCCC2)CC1 +536752,CN1CCN(C(=O)c2ccccc2NC(=O)NC2CCCCC2)CC1,345.2285,[M+H]+,60.0,test,CN1CCN(C(=O)c2ccccc2NC(=O)NC2CCCCC2)CC1 +536753,CN1CCN(C(=O)c2ccccc2NC(=O)NC2CCCCC2)CC1,345.2285,[M+H]+,15.0,test,CN1CCN(C(=O)c2ccccc2NC(=O)NC2CCCCC2)CC1 +536754,CN1CCN(C(=O)c2ccccc2NC(=O)NC2CCCCC2)CC1,345.2285,[M+H]+,20.0,test,CN1CCN(C(=O)c2ccccc2NC(=O)NC2CCCCC2)CC1 +536755,CN1CCN(C(=O)c2ccccc2NC(=O)NC2CCCCC2)CC1,345.2285,[M+H]+,60.0,test,CN1CCN(C(=O)c2ccccc2NC(=O)NC2CCCCC2)CC1 +536756,CN1CCN(C(=O)c2ccccc2NC(=O)NC2CCCCC2)CC1,345.2285,[M+H]+,20.0,test,CN1CCN(C(=O)c2ccccc2NC(=O)NC2CCCCC2)CC1 +536757,CCC(C)NC(=O)c1ccc(Cn2nc(C)c(S(=O)(=O)N(C)C)c2C)cc1,437.18641,[M+FA]-,20.0,test,CCC(C)NC(=O)c1ccc(Cn2nc(C)c(S(=O)(=O)N(C)C)c2C)cc1 +536758,CCC(C)NC(=O)c1ccc(Cn2nc(C)c(S(=O)(=O)N(C)C)c2C)cc1,437.18641,[M+FA]-,20.0,test,CCC(C)NC(=O)c1ccc(Cn2nc(C)c(S(=O)(=O)N(C)C)c2C)cc1 +536759,CCC(C)NC(=O)c1ccc(Cn2nc(C)c(S(=O)(=O)N(C)C)c2C)cc1,437.18641,[M+FA]-,60.0,test,CCC(C)NC(=O)c1ccc(Cn2nc(C)c(S(=O)(=O)N(C)C)c2C)cc1 +536760,CCC(C)NC(=O)c1ccc(Cn2nc(C)c(S(=O)(=O)N(C)C)c2C)cc1,437.18641,[M+FA]-,15.0,test,CCC(C)NC(=O)c1ccc(Cn2nc(C)c(S(=O)(=O)N(C)C)c2C)cc1 +536761,CCC(C)NC(=O)c1ccc(Cn2nc(C)c(S(=O)(=O)N(C)C)c2C)cc1,437.18641,[M+FA]-,20.0,test,CCC(C)NC(=O)c1ccc(Cn2nc(C)c(S(=O)(=O)N(C)C)c2C)cc1 +536762,CCC(C)NC(=O)c1ccc(Cn2nc(C)c(S(=O)(=O)N(C)C)c2C)cc1,393.19549,[M+H]+,20.0,test,CCC(C)NC(=O)c1ccc(Cn2nc(C)c(S(=O)(=O)N(C)C)c2C)cc1 +536763,CCC(C)NC(=O)c1ccc(Cn2nc(C)c(S(=O)(=O)N(C)C)c2C)cc1,393.19549,[M+H]+,20.0,test,CCC(C)NC(=O)c1ccc(Cn2nc(C)c(S(=O)(=O)N(C)C)c2C)cc1 +536764,CCC(C)NC(=O)c1ccc(Cn2nc(C)c(S(=O)(=O)N(C)C)c2C)cc1,393.19549,[M+H]+,60.0,test,CCC(C)NC(=O)c1ccc(Cn2nc(C)c(S(=O)(=O)N(C)C)c2C)cc1 +536765,CCC(C)NC(=O)c1ccc(Cn2nc(C)c(S(=O)(=O)N(C)C)c2C)cc1,393.19549,[M+H]+,30.0,test,CCC(C)NC(=O)c1ccc(Cn2nc(C)c(S(=O)(=O)N(C)C)c2C)cc1 +536766,CCC(C)NC(=O)c1ccc(Cn2nc(C)c(S(=O)(=O)N(C)C)c2C)cc1,393.19549,[M+H]+,20.0,test,CCC(C)NC(=O)c1ccc(Cn2nc(C)c(S(=O)(=O)N(C)C)c2C)cc1 +536767,CCCCN(CCCC)C(=O)C1CCCN1S(=O)(=O)c1cccc2nsnc12,425.16756,[M+H]+,20.0,test,CCCCN(CCCC)C(=O)C1CCCN1S(=O)(=O)c1cccc2nsnc12 +536768,CCCCN(CCCC)C(=O)C1CCCN1S(=O)(=O)c1cccc2nsnc12,425.16756,[M+H]+,20.0,test,CCCCN(CCCC)C(=O)C1CCCN1S(=O)(=O)c1cccc2nsnc12 +536769,CCCCN(CCCC)C(=O)C1CCCN1S(=O)(=O)c1cccc2nsnc12,425.16756,[M+H]+,60.0,test,CCCCN(CCCC)C(=O)C1CCCN1S(=O)(=O)c1cccc2nsnc12 +536770,CCCCN(CCCC)C(=O)C1CCCN1S(=O)(=O)c1cccc2nsnc12,425.16756,[M+H]+,30.0,test,CCCCN(CCCC)C(=O)C1CCCN1S(=O)(=O)c1cccc2nsnc12 +536771,CCCCN(CCCC)C(=O)C1CCCN1S(=O)(=O)c1cccc2nsnc12,425.16756,[M+H]+,20.0,test,CCCCN(CCCC)C(=O)C1CCCN1S(=O)(=O)c1cccc2nsnc12 +536772,CCCCN(CCCC)C(=O)C1CCCN1S(=O)(=O)c1cccc2nsnc12,425.16756,[M+H]+,60.0,test,CCCCN(CCCC)C(=O)C1CCCN1S(=O)(=O)c1cccc2nsnc12 +536773,CCCCN(CCCC)C(=O)C1CCCN1S(=O)(=O)c1cccc2nsnc12,425.16756,[M+H]+,30.0,test,CCCCN(CCCC)C(=O)C1CCCN1S(=O)(=O)c1cccc2nsnc12 +536774,CCCCN(CCCC)C(=O)C1CCCN1S(=O)(=O)c1cccc2nsnc12,425.16756,[M+H]+,20.0,test,CCCCN(CCCC)C(=O)C1CCCN1S(=O)(=O)c1cccc2nsnc12 +536775,CCCN(C)S(=O)(=O)c1cc(-c2nc(C)cs2)n(CC(=O)N2CCCCC2)c1,425.16756,[M+H]+,20.0,test,CCCN(C)S(=O)(=O)c1cc(-c2nc(C)cs2)n(CC(=O)N2CCCCC2)c1 +536776,CCCN(C)S(=O)(=O)c1cc(-c2nc(C)cs2)n(CC(=O)N2CCCCC2)c1,425.16756,[M+H]+,20.0,test,CCCN(C)S(=O)(=O)c1cc(-c2nc(C)cs2)n(CC(=O)N2CCCCC2)c1 +536777,CCCN(C)S(=O)(=O)c1cc(-c2nc(C)cs2)n(CC(=O)N2CCCCC2)c1,425.16756,[M+H]+,15.0,test,CCCN(C)S(=O)(=O)c1cc(-c2nc(C)cs2)n(CC(=O)N2CCCCC2)c1 +536778,CCCN(C)S(=O)(=O)c1cc(-c2nc(C)cs2)n(CC(=O)N2CCCCC2)c1,425.16756,[M+H]+,60.0,test,CCCN(C)S(=O)(=O)c1cc(-c2nc(C)cs2)n(CC(=O)N2CCCCC2)c1 +536779,CCCN(C)S(=O)(=O)c1cc(-c2nc(C)cs2)n(CC(=O)N2CCCCC2)c1,425.16756,[M+H]+,30.0,test,CCCN(C)S(=O)(=O)c1cc(-c2nc(C)cs2)n(CC(=O)N2CCCCC2)c1 +536780,CCCN(C)S(=O)(=O)c1cc(-c2nc(C)cs2)n(CC(=O)N2CCCCC2)c1,425.16756,[M+H]+,20.0,test,CCCN(C)S(=O)(=O)c1cc(-c2nc(C)cs2)n(CC(=O)N2CCCCC2)c1 +536781,CCCN(C)S(=O)(=O)c1cc(-c2nc(C)cs2)n(CC(=O)N2CCCCC2)c1,425.16756,[M+H]+,60.0,test,CCCN(C)S(=O)(=O)c1cc(-c2nc(C)cs2)n(CC(=O)N2CCCCC2)c1 +536782,CCCN(C)S(=O)(=O)c1cc(-c2nc(C)cs2)n(CC(=O)N2CCCCC2)c1,425.16756,[M+H]+,20.0,test,CCCN(C)S(=O)(=O)c1cc(-c2nc(C)cs2)n(CC(=O)N2CCCCC2)c1 +536783,Cc1cc(C)nc(N2C3CCC2CC(n2cc(C(C)(C)C)nn2)C3)n1,341.24482,[M+H]+,20.0,test,Cc1cc(C)nc(N2C3CCC2CC(n2cc(C(C)(C)C)nn2)C3)n1 +536784,Cc1cc(C)nc(N2C3CCC2CC(n2cc(C(C)(C)C)nn2)C3)n1,341.24482,[M+H]+,20.0,test,Cc1cc(C)nc(N2C3CCC2CC(n2cc(C(C)(C)C)nn2)C3)n1 +536785,Cc1cc(C)nc(N2C3CCC2CC(n2cc(C(C)(C)C)nn2)C3)n1,341.24482,[M+H]+,60.0,test,Cc1cc(C)nc(N2C3CCC2CC(n2cc(C(C)(C)C)nn2)C3)n1 +536786,Cc1cc(C)nc(N2C3CCC2CC(n2cc(C(C)(C)C)nn2)C3)n1,341.24482,[M+H]+,30.0,test,Cc1cc(C)nc(N2C3CCC2CC(n2cc(C(C)(C)C)nn2)C3)n1 +536787,Cc1cc(C)nc(N2C3CCC2CC(n2cc(C(C)(C)C)nn2)C3)n1,341.24482,[M+H]+,20.0,test,Cc1cc(C)nc(N2C3CCC2CC(n2cc(C(C)(C)C)nn2)C3)n1 +536788,Cc1cc(C)nc(N2C3CCC2CC(n2cc(C(C)(C)C)nn2)C3)n1,341.24482,[M+H]+,60.0,test,Cc1cc(C)nc(N2C3CCC2CC(n2cc(C(C)(C)C)nn2)C3)n1 +536789,Cc1cc(C)nc(N2C3CCC2CC(n2cc(C(C)(C)C)nn2)C3)n1,341.24482,[M+H]+,30.0,test,Cc1cc(C)nc(N2C3CCC2CC(n2cc(C(C)(C)C)nn2)C3)n1 +536790,Cc1cc(C)nc(N2C3CCC2CC(n2cc(C(C)(C)C)nn2)C3)n1,341.24482,[M+H]+,20.0,test,Cc1cc(C)nc(N2C3CCC2CC(n2cc(C(C)(C)C)nn2)C3)n1 +536791,OC[C@H]1O[C@@H](OCCc2ccc(O)cc2)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@@H]1O,431.15589,[M-H]-,20.0,test,OC[C@H]1O[C@@H](OCCc2ccc(O)cc2)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@@H]1O +536792,OC[C@H]1O[C@@H](OCCc2ccc(O)cc2)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@@H]1O,431.15589,[M-H]-,20.0,test,OC[C@H]1O[C@@H](OCCc2ccc(O)cc2)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@@H]1O +536793,OC[C@H]1O[C@@H](OCCc2ccc(O)cc2)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@@H]1O,431.15589,[M-H]-,60.0,test,OC[C@H]1O[C@@H](OCCc2ccc(O)cc2)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@@H]1O +536794,OC[C@H]1O[C@@H](OCCc2ccc(O)cc2)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@@H]1O,431.15589,[M-H]-,30.0,test,OC[C@H]1O[C@@H](OCCc2ccc(O)cc2)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@@H]1O +536795,OC[C@H]1O[C@@H](OCCc2ccc(O)cc2)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@@H]1O,431.15589,[M-H]-,20.0,test,OC[C@H]1O[C@@H](OCCc2ccc(O)cc2)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@@H]1O +536796,OC[C@H]1O[C@@H](OCCc2ccc(O)cc2)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@@H]1O,477.16136,[M+FA]-,20.0,test,OC[C@H]1O[C@@H](OCCc2ccc(O)cc2)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@@H]1O +536797,OC[C@H]1O[C@@H](OCCc2ccc(O)cc2)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@@H]1O,477.16136,[M+FA]-,20.0,test,OC[C@H]1O[C@@H](OCCc2ccc(O)cc2)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@@H]1O +536798,OC[C@H]1O[C@@H](OCCc2ccc(O)cc2)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@@H]1O,477.16136,[M+FA]-,60.0,test,OC[C@H]1O[C@@H](OCCc2ccc(O)cc2)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@@H]1O +536799,OC[C@H]1O[C@@H](OCCc2ccc(O)cc2)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@@H]1O,477.16136,[M+FA]-,15.0,test,OC[C@H]1O[C@@H](OCCc2ccc(O)cc2)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@@H]1O +536800,OC[C@H]1O[C@@H](OCCc2ccc(O)cc2)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@@H]1O,477.16136,[M+FA]-,20.0,test,OC[C@H]1O[C@@H](OCCc2ccc(O)cc2)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@@H]1O +536801,OC[C@@]1(O)CO[C@@H](OC[C@H]2O[C@@H](OCCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O,431.15589,[M-H]-,20.0,test,OC[C@@]1(O)CO[C@@H](OC[C@H]2O[C@@H](OCCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O +536802,OC[C@@]1(O)CO[C@@H](OC[C@H]2O[C@@H](OCCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O,431.15589,[M-H]-,20.0,test,OC[C@@]1(O)CO[C@@H](OC[C@H]2O[C@@H](OCCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O +536803,OC[C@@]1(O)CO[C@@H](OC[C@H]2O[C@@H](OCCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O,431.15589,[M-H]-,60.0,test,OC[C@@]1(O)CO[C@@H](OC[C@H]2O[C@@H](OCCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O +536804,OC[C@@]1(O)CO[C@@H](OC[C@H]2O[C@@H](OCCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O,431.15589,[M-H]-,30.0,test,OC[C@@]1(O)CO[C@@H](OC[C@H]2O[C@@H](OCCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O +536805,OC[C@@]1(O)CO[C@@H](OC[C@H]2O[C@@H](OCCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O,431.15589,[M-H]-,20.0,test,OC[C@@]1(O)CO[C@@H](OC[C@H]2O[C@@H](OCCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O +536806,OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OCc3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,477.16136,[M+FA]-,20.0,test,OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OCc3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O +536807,OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OCc3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,477.16136,[M+FA]-,20.0,test,OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OCc3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O +536808,OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OCc3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,477.16136,[M+FA]-,60.0,test,OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OCc3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O +536809,OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OCc3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,477.16136,[M+FA]-,15.0,test,OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OCc3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O +536810,OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OCc3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,477.16136,[M+FA]-,20.0,test,OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OCc3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O +536811,OC[C@H]1O[C@@H](OCCc2ccc(O)cc2)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@@H]1O,450.19698,[M+NH4]+,20.0,test,OC[C@H]1O[C@@H](OCCc2ccc(O)cc2)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@@H]1O +536812,OC[C@H]1O[C@@H](OCCc2ccc(O)cc2)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@@H]1O,450.19698,[M+NH4]+,20.0,test,OC[C@H]1O[C@@H](OCCc2ccc(O)cc2)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@@H]1O +536813,OC[C@H]1O[C@@H](OCCc2ccc(O)cc2)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@@H]1O,450.19698,[M+NH4]+,60.0,test,OC[C@H]1O[C@@H](OCCc2ccc(O)cc2)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@@H]1O +536814,OC[C@H]1O[C@@H](OCCc2ccc(O)cc2)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@@H]1O,450.19698,[M+NH4]+,15.0,test,OC[C@H]1O[C@@H](OCCc2ccc(O)cc2)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@@H]1O +536815,OC[C@H]1O[C@@H](OCCc2ccc(O)cc2)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@@H]1O,450.19698,[M+NH4]+,20.0,test,OC[C@H]1O[C@@H](OCCc2ccc(O)cc2)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@@H]1O +536816,OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OCc3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,450.19698,[M+NH4]+,20.0,test,OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OCc3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O +536817,OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OCc3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,450.19698,[M+NH4]+,20.0,test,OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OCc3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O +536818,OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OCc3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,450.19698,[M+NH4]+,60.0,test,OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OCc3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O +536819,OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OCc3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,450.19698,[M+NH4]+,15.0,test,OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OCc3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O +536820,OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OCc3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,450.19698,[M+NH4]+,20.0,test,OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OCc3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O +536821,OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OCc3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,450.19698,[M+NH4]+,60.0,test,OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OCc3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O +536822,OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OCc3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,450.19698,[M+NH4]+,15.0,test,OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OCc3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O +536823,OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OCc3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,450.19698,[M+NH4]+,20.0,test,OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OCc3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O +536824,OC[C@@]1(O)CO[C@@H](OC[C@H]2O[C@@H](OCCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O,450.19698,[M+NH4]+,20.0,test,OC[C@@]1(O)CO[C@@H](OC[C@H]2O[C@@H](OCCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O +536825,OC[C@@]1(O)CO[C@@H](OC[C@H]2O[C@@H](OCCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O,450.19698,[M+NH4]+,20.0,test,OC[C@@]1(O)CO[C@@H](OC[C@H]2O[C@@H](OCCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O +536826,OC[C@@]1(O)CO[C@@H](OC[C@H]2O[C@@H](OCCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O,450.19698,[M+NH4]+,60.0,test,OC[C@@]1(O)CO[C@@H](OC[C@H]2O[C@@H](OCCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O +536827,OC[C@@]1(O)CO[C@@H](OC[C@H]2O[C@@H](OCCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O,450.19698,[M+NH4]+,20.0,test,OC[C@@]1(O)CO[C@@H](OC[C@H]2O[C@@H](OCCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O +536828,OC[C@@]1(O)CO[C@@H](OC[C@H]2O[C@@H](OCCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O,450.19698,[M+NH4]+,60.0,test,OC[C@@]1(O)CO[C@@H](OC[C@H]2O[C@@H](OCCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O +536829,CC1(C)CC(NC(=O)C(C)(C)Oc2ccc(Cl)cc2)CC(C)(C)N1,353.19903,[M+H]+,20.0,test,CC1(C)CC(NC(=O)C(C)(C)Oc2ccc(Cl)cc2)CC(C)(C)N1 +536830,CC1(C)CC(NC(=O)C(C)(C)Oc2ccc(Cl)cc2)CC(C)(C)N1,353.19903,[M+H]+,20.0,test,CC1(C)CC(NC(=O)C(C)(C)Oc2ccc(Cl)cc2)CC(C)(C)N1 +536831,CC1(C)CC(NC(=O)C(C)(C)Oc2ccc(Cl)cc2)CC(C)(C)N1,353.19903,[M+H]+,60.0,test,CC1(C)CC(NC(=O)C(C)(C)Oc2ccc(Cl)cc2)CC(C)(C)N1 +536832,CC1(C)CC(NC(=O)C(C)(C)Oc2ccc(Cl)cc2)CC(C)(C)N1,353.19903,[M+H]+,30.0,test,CC1(C)CC(NC(=O)C(C)(C)Oc2ccc(Cl)cc2)CC(C)(C)N1 +536833,CC1(C)CC(NC(=O)C(C)(C)Oc2ccc(Cl)cc2)CC(C)(C)N1,353.19903,[M+H]+,20.0,test,CC1(C)CC(NC(=O)C(C)(C)Oc2ccc(Cl)cc2)CC(C)(C)N1 +536834,CC1(C)CC(NC(=O)C(C)(C)Oc2ccc(Cl)cc2)CC(C)(C)N1,353.19903,[M+H]+,45.0,test,CC1(C)CC(NC(=O)C(C)(C)Oc2ccc(Cl)cc2)CC(C)(C)N1 +536835,CC1(C)CC(NC(=O)C(C)(C)Oc2ccc(Cl)cc2)CC(C)(C)N1,353.19903,[M+H]+,60.0,test,CC1(C)CC(NC(=O)C(C)(C)Oc2ccc(Cl)cc2)CC(C)(C)N1 +536836,CC1(C)CC(NC(=O)C(C)(C)Oc2ccc(Cl)cc2)CC(C)(C)N1,353.19903,[M+H]+,20.0,test,CC1(C)CC(NC(=O)C(C)(C)Oc2ccc(Cl)cc2)CC(C)(C)N1 +536837,Cc1c(C)n(C2CCCC2)c2ncnc(N3CCCN(C)CC3)c12,328.24957,[M+H]+,20.0,test,Cc1c(C)n(C2CCCC2)c2ncnc(N3CCCN(C)CC3)c12 +536838,Cc1c(C)n(C2CCCC2)c2ncnc(N3CCCN(C)CC3)c12,328.24957,[M+H]+,20.0,test,Cc1c(C)n(C2CCCC2)c2ncnc(N3CCCN(C)CC3)c12 +536839,Cc1c(C)n(C2CCCC2)c2ncnc(N3CCCN(C)CC3)c12,328.24957,[M+H]+,60.0,test,Cc1c(C)n(C2CCCC2)c2ncnc(N3CCCN(C)CC3)c12 +536840,Cc1c(C)n(C2CCCC2)c2ncnc(N3CCCN(C)CC3)c12,328.24957,[M+H]+,20.0,test,Cc1c(C)n(C2CCCC2)c2ncnc(N3CCCN(C)CC3)c12 +536841,Cc1c(C)n(C2CCCC2)c2ncnc(N3CCCN(C)CC3)c12,328.24957,[M+H]+,45.0,test,Cc1c(C)n(C2CCCC2)c2ncnc(N3CCCN(C)CC3)c12 +536842,Cc1c(C)n(C2CCCC2)c2ncnc(N3CCCN(C)CC3)c12,328.24957,[M+H]+,60.0,test,Cc1c(C)n(C2CCCC2)c2ncnc(N3CCCN(C)CC3)c12 +536843,Cc1c(C)n(C2CCCC2)c2ncnc(N3CCCN(C)CC3)c12,328.24957,[M+H]+,20.0,test,Cc1c(C)n(C2CCCC2)c2ncnc(N3CCCN(C)CC3)c12 +536844,Cc1c(C)n(C2CCCC2)c2ncnc(N3CCCN(C)CC3)c12,328.24957,[M+H]+,45.0,test,Cc1c(C)n(C2CCCC2)c2ncnc(N3CCCN(C)CC3)c12 +536845,Cc1nnc(-c2c(C)[nH]c(C)c2S(=O)(=O)N2CCC(N3CCCCC3)CC2)o1,406.19184,[M-H]-,20.0,test,Cc1nnc(-c2c(C)[nH]c(C)c2S(=O)(=O)N2CCC(N3CCCCC3)CC2)o1 +536846,Cc1nnc(-c2c(C)[nH]c(C)c2S(=O)(=O)N2CCC(N3CCCCC3)CC2)o1,406.19184,[M-H]-,20.0,test,Cc1nnc(-c2c(C)[nH]c(C)c2S(=O)(=O)N2CCC(N3CCCCC3)CC2)o1 +536847,Cc1nnc(-c2c(C)[nH]c(C)c2S(=O)(=O)N2CCC(N3CCCCC3)CC2)o1,406.19184,[M-H]-,60.0,test,Cc1nnc(-c2c(C)[nH]c(C)c2S(=O)(=O)N2CCC(N3CCCCC3)CC2)o1 +536848,Cc1nnc(-c2c(C)[nH]c(C)c2S(=O)(=O)N2CCC(N3CCCCC3)CC2)o1,406.19184,[M-H]-,20.0,test,Cc1nnc(-c2c(C)[nH]c(C)c2S(=O)(=O)N2CCC(N3CCCCC3)CC2)o1 +536849,Cc1nnc(-c2c(C)[nH]c(C)c2S(=O)(=O)N2CCC(N3CCCCC3)CC2)o1,406.19184,[M-H]-,45.0,test,Cc1nnc(-c2c(C)[nH]c(C)c2S(=O)(=O)N2CCC(N3CCCCC3)CC2)o1 +536850,Cc1nnc(-c2c(C)[nH]c(C)c2S(=O)(=O)N2CCC(N3CCCCC3)CC2)o1,406.19184,[M-H]-,60.0,test,Cc1nnc(-c2c(C)[nH]c(C)c2S(=O)(=O)N2CCC(N3CCCCC3)CC2)o1 +536851,Cc1nnc(-c2c(C)[nH]c(C)c2S(=O)(=O)N2CCC(N3CCCCC3)CC2)o1,406.19184,[M-H]-,20.0,test,Cc1nnc(-c2c(C)[nH]c(C)c2S(=O)(=O)N2CCC(N3CCCCC3)CC2)o1 +536852,Cc1nnc(-c2c(C)[nH]c(C)c2S(=O)(=O)N2CCC(N3CCCCC3)CC2)o1,406.19184,[M-H]-,45.0,test,Cc1nnc(-c2c(C)[nH]c(C)c2S(=O)(=O)N2CCC(N3CCCCC3)CC2)o1 +536853,Cc1nnc(-c2c(C)[nH]c(C)c2S(=O)(=O)N2CCC(N3CCCCC3)CC2)o1,408.20639,[M+H]+,20.0,test,Cc1nnc(-c2c(C)[nH]c(C)c2S(=O)(=O)N2CCC(N3CCCCC3)CC2)o1 +536854,Cc1nnc(-c2c(C)[nH]c(C)c2S(=O)(=O)N2CCC(N3CCCCC3)CC2)o1,408.20639,[M+H]+,20.0,test,Cc1nnc(-c2c(C)[nH]c(C)c2S(=O)(=O)N2CCC(N3CCCCC3)CC2)o1 +536855,Cc1nnc(-c2c(C)[nH]c(C)c2S(=O)(=O)N2CCC(N3CCCCC3)CC2)o1,408.20639,[M+H]+,60.0,test,Cc1nnc(-c2c(C)[nH]c(C)c2S(=O)(=O)N2CCC(N3CCCCC3)CC2)o1 +536856,Cc1nnc(-c2c(C)[nH]c(C)c2S(=O)(=O)N2CCC(N3CCCCC3)CC2)o1,408.20639,[M+H]+,20.0,test,Cc1nnc(-c2c(C)[nH]c(C)c2S(=O)(=O)N2CCC(N3CCCCC3)CC2)o1 +536857,Cc1nnc(-c2c(C)[nH]c(C)c2S(=O)(=O)N2CCC(N3CCCCC3)CC2)o1,408.20639,[M+H]+,45.0,test,Cc1nnc(-c2c(C)[nH]c(C)c2S(=O)(=O)N2CCC(N3CCCCC3)CC2)o1 +536858,Cc1nnc(-c2c(C)[nH]c(C)c2S(=O)(=O)N2CCC(N3CCCCC3)CC2)o1,408.20639,[M+H]+,60.0,test,Cc1nnc(-c2c(C)[nH]c(C)c2S(=O)(=O)N2CCC(N3CCCCC3)CC2)o1 +536859,Cc1nnc(-c2c(C)[nH]c(C)c2S(=O)(=O)N2CCC(N3CCCCC3)CC2)o1,408.20639,[M+H]+,20.0,test,Cc1nnc(-c2c(C)[nH]c(C)c2S(=O)(=O)N2CCC(N3CCCCC3)CC2)o1 +536860,Cc1nnc(-c2c(C)[nH]c(C)c2S(=O)(=O)N2CCC(N3CCCCC3)CC2)o1,408.20639,[M+H]+,45.0,test,Cc1nnc(-c2c(C)[nH]c(C)c2S(=O)(=O)N2CCC(N3CCCCC3)CC2)o1 +536861,Cc1cc(C)c(NC(=O)C2CCCN2CCC(C)C)c(C)c1,303.24309,[M+H]+,20.0,test,Cc1cc(C)c(NC(=O)C2CCCN2CCC(C)C)c(C)c1 +536862,Cc1cc(C)c(NC(=O)C2CCCN2CCC(C)C)c(C)c1,303.24309,[M+H]+,20.0,test,Cc1cc(C)c(NC(=O)C2CCCN2CCC(C)C)c(C)c1 +536863,Cc1cc(C)c(NC(=O)C2CCCN2CCC(C)C)c(C)c1,303.24309,[M+H]+,60.0,test,Cc1cc(C)c(NC(=O)C2CCCN2CCC(C)C)c(C)c1 +536864,Cc1cc(C)c(NC(=O)C2CCCN2CCC(C)C)c(C)c1,303.24309,[M+H]+,30.0,test,Cc1cc(C)c(NC(=O)C2CCCN2CCC(C)C)c(C)c1 +536865,Cc1cc(C)c(NC(=O)C2CCCN2CCC(C)C)c(C)c1,303.24309,[M+H]+,20.0,test,Cc1cc(C)c(NC(=O)C2CCCN2CCC(C)C)c(C)c1 +536866,Cc1cc(C)c(NC(=O)C2CCCN2CCC(C)C)c(C)c1,303.24309,[M+H]+,60.0,test,Cc1cc(C)c(NC(=O)C2CCCN2CCC(C)C)c(C)c1 +536867,Cc1cc(C)c(NC(=O)C2CCCN2CCC(C)C)c(C)c1,303.24309,[M+H]+,30.0,test,Cc1cc(C)c(NC(=O)C2CCCN2CCC(C)C)c(C)c1 +536868,Cc1cc(C)c(NC(=O)C2CCCN2CCC(C)C)c(C)c1,303.24309,[M+H]+,20.0,test,Cc1cc(C)c(NC(=O)C2CCCN2CCC(C)C)c(C)c1 +536869,Cc1cc(C)c(NC(=O)C2CCCN2CCC(C)C)c(C)c1,303.24309,[M+H]+,20.0,test,Cc1cc(C)c(NC(=O)C2CCCN2CCC(C)C)c(C)c1 +536870,Cc1cc(C)c(NC(=O)C2CCCN2CCC(C)C)c(C)c1,303.24309,[M+H]+,20.0,test,Cc1cc(C)c(NC(=O)C2CCCN2CCC(C)C)c(C)c1 +536871,Cc1cc(C)c(NC(=O)C2CCCN2CCC(C)C)c(C)c1,303.24309,[M+H]+,60.0,test,Cc1cc(C)c(NC(=O)C2CCCN2CCC(C)C)c(C)c1 +536872,Cc1cc(C)c(NC(=O)C2CCCN2CCC(C)C)c(C)c1,303.24309,[M+H]+,30.0,test,Cc1cc(C)c(NC(=O)C2CCCN2CCC(C)C)c(C)c1 +536873,Cc1cc(C)c(NC(=O)C2CCCN2CCC(C)C)c(C)c1,303.24309,[M+H]+,20.0,test,Cc1cc(C)c(NC(=O)C2CCCN2CCC(C)C)c(C)c1 +536874,Cc1cc(C)c(NC(=O)C2CCCN2CCC(C)C)c(C)c1,303.24309,[M+H]+,60.0,test,Cc1cc(C)c(NC(=O)C2CCCN2CCC(C)C)c(C)c1 +536875,Cc1cc(C)c(NC(=O)C2CCCN2CCC(C)C)c(C)c1,303.24309,[M+H]+,30.0,test,Cc1cc(C)c(NC(=O)C2CCCN2CCC(C)C)c(C)c1 +536876,Cc1cc(C)c(NC(=O)C2CCCN2CCC(C)C)c(C)c1,303.24309,[M+H]+,20.0,test,Cc1cc(C)c(NC(=O)C2CCCN2CCC(C)C)c(C)c1 +536877,Cc1nc(C)c(NC(=O)NCC2CCCN2C2CCCCC2)cc1,329.23469,[M-H]-,20.0,test,Cc1ccc(NC(=O)NCC2CCCN2C2CCCCC2)c(C)n1 +536878,Cc1nc(C)c(NC(=O)NCC2CCCN2C2CCCCC2)cc1,329.23469,[M-H]-,20.0,test,Cc1ccc(NC(=O)NCC2CCCN2C2CCCCC2)c(C)n1 +536879,Cc1nc(C)c(NC(=O)NCC2CCCN2C2CCCCC2)cc1,329.23469,[M-H]-,60.0,test,Cc1ccc(NC(=O)NCC2CCCN2C2CCCCC2)c(C)n1 +536880,Cc1nc(C)c(NC(=O)NCC2CCCN2C2CCCCC2)cc1,329.23469,[M-H]-,30.0,test,Cc1ccc(NC(=O)NCC2CCCN2C2CCCCC2)c(C)n1 +536881,Cc1nc(C)c(NC(=O)NCC2CCCN2C2CCCCC2)cc1,329.23469,[M-H]-,20.0,test,Cc1ccc(NC(=O)NCC2CCCN2C2CCCCC2)c(C)n1 +536882,Cc1nc(C)c(NC(=O)NCC2CCCN2C2CCCCC2)cc1,375.24016,[M+FA]-,20.0,test,Cc1ccc(NC(=O)NCC2CCCN2C2CCCCC2)c(C)n1 +536883,Cc1nc(C)c(NC(=O)NCC2CCCN2C2CCCCC2)cc1,375.24016,[M+FA]-,20.0,test,Cc1ccc(NC(=O)NCC2CCCN2C2CCCCC2)c(C)n1 +536884,Cc1nc(C)c(NC(=O)NCC2CCCN2C2CCCCC2)cc1,375.24016,[M+FA]-,60.0,test,Cc1ccc(NC(=O)NCC2CCCN2C2CCCCC2)c(C)n1 +536885,Cc1nc(C)c(NC(=O)NCC2CCCN2C2CCCCC2)cc1,375.24016,[M+FA]-,15.0,test,Cc1ccc(NC(=O)NCC2CCCN2C2CCCCC2)c(C)n1 +536886,Cc1nc(C)c(NC(=O)NCC2CCCN2C2CCCCC2)cc1,375.24016,[M+FA]-,20.0,test,Cc1ccc(NC(=O)NCC2CCCN2C2CCCCC2)c(C)n1 +536887,Cc1nc(C)c(NC(=O)NCC2CCCN2C2CCCCC2)cc1,331.24924,[M+H]+,20.0,test,Cc1ccc(NC(=O)NCC2CCCN2C2CCCCC2)c(C)n1 +536888,Cc1nc(C)c(NC(=O)NCC2CCCN2C2CCCCC2)cc1,331.24924,[M+H]+,20.0,test,Cc1ccc(NC(=O)NCC2CCCN2C2CCCCC2)c(C)n1 +536889,Cc1nc(C)c(NC(=O)NCC2CCCN2C2CCCCC2)cc1,331.24924,[M+H]+,60.0,test,Cc1ccc(NC(=O)NCC2CCCN2C2CCCCC2)c(C)n1 +536890,Cc1nc(C)c(NC(=O)NCC2CCCN2C2CCCCC2)cc1,331.24924,[M+H]+,20.0,test,Cc1ccc(NC(=O)NCC2CCCN2C2CCCCC2)c(C)n1 +536891,Cc1nc(C)c(NC(=O)NCC2CCCN2C2CCCCC2)cc1,331.24924,[M+H]+,45.0,test,Cc1ccc(NC(=O)NCC2CCCN2C2CCCCC2)c(C)n1 +536892,Cc1nc(C)c(NC(=O)NCC2CCCN2C2CCCCC2)cc1,331.24924,[M+H]+,60.0,test,Cc1ccc(NC(=O)NCC2CCCN2C2CCCCC2)c(C)n1 +536893,Cc1nc(C)c(NC(=O)NCC2CCCN2C2CCCCC2)cc1,331.24924,[M+H]+,20.0,test,Cc1ccc(NC(=O)NCC2CCCN2C2CCCCC2)c(C)n1 +536894,Cc1nc(C)c(NC(=O)NCC2CCCN2C2CCCCC2)cc1,331.24924,[M+H]+,45.0,test,Cc1ccc(NC(=O)NCC2CCCN2C2CCCCC2)c(C)n1 +536895,Cn1ccnc1C1N(C(=O)NCC(C)(C)C2=CCCC2)CC1(C)C,331.24924,[M+H]+,20.0,test,Cn1ccnc1C1N(C(=O)NCC(C)(C)C2=CCCC2)CC1(C)C +536896,Cn1ccnc1C1N(C(=O)NCC(C)(C)C2=CCCC2)CC1(C)C,331.24924,[M+H]+,20.0,test,Cn1ccnc1C1N(C(=O)NCC(C)(C)C2=CCCC2)CC1(C)C +536897,Cn1ccnc1C1N(C(=O)NCC(C)(C)C2=CCCC2)CC1(C)C,331.24924,[M+H]+,60.0,test,Cn1ccnc1C1N(C(=O)NCC(C)(C)C2=CCCC2)CC1(C)C +536898,Cn1ccnc1C1N(C(=O)NCC(C)(C)C2=CCCC2)CC1(C)C,331.24924,[M+H]+,30.0,test,Cn1ccnc1C1N(C(=O)NCC(C)(C)C2=CCCC2)CC1(C)C +536899,Cn1ccnc1C1N(C(=O)NCC(C)(C)C2=CCCC2)CC1(C)C,331.24924,[M+H]+,20.0,test,Cn1ccnc1C1N(C(=O)NCC(C)(C)C2=CCCC2)CC1(C)C +536900,Cn1ccnc1C1N(C(=O)NCC(C)(C)C2=CCCC2)CC1(C)C,331.24924,[M+H]+,60.0,test,Cn1ccnc1C1N(C(=O)NCC(C)(C)C2=CCCC2)CC1(C)C +536901,Cn1ccnc1C1N(C(=O)NCC(C)(C)C2=CCCC2)CC1(C)C,331.24924,[M+H]+,30.0,test,Cn1ccnc1C1N(C(=O)NCC(C)(C)C2=CCCC2)CC1(C)C +536902,Cn1ccnc1C1N(C(=O)NCC(C)(C)C2=CCCC2)CC1(C)C,331.24924,[M+H]+,20.0,test,Cn1ccnc1C1N(C(=O)NCC(C)(C)C2=CCCC2)CC1(C)C +536903,O=C(CN1CCC(OCCO)CC1)Nc1cnc(N2CCCCC2)cc1,363.23907,[M+H]+,20.0,test,O=C(CN1CCC(OCCO)CC1)Nc1ccc(N2CCCCC2)nc1 +536904,O=C(CN1CCC(OCCO)CC1)Nc1cnc(N2CCCCC2)cc1,363.23907,[M+H]+,20.0,test,O=C(CN1CCC(OCCO)CC1)Nc1ccc(N2CCCCC2)nc1 +536905,O=C(CN1CCC(OCCO)CC1)Nc1cnc(N2CCCCC2)cc1,363.23907,[M+H]+,60.0,test,O=C(CN1CCC(OCCO)CC1)Nc1ccc(N2CCCCC2)nc1 +536906,O=C(CN1CCC(OCCO)CC1)Nc1cnc(N2CCCCC2)cc1,363.23907,[M+H]+,20.0,test,O=C(CN1CCC(OCCO)CC1)Nc1ccc(N2CCCCC2)nc1 +536907,O=C(CN1CCC(OCCO)CC1)Nc1cnc(N2CCCCC2)cc1,363.23907,[M+H]+,45.0,test,O=C(CN1CCC(OCCO)CC1)Nc1ccc(N2CCCCC2)nc1 +536908,O=C(CN1CCC(OCCO)CC1)Nc1cnc(N2CCCCC2)cc1,363.23907,[M+H]+,60.0,test,O=C(CN1CCC(OCCO)CC1)Nc1ccc(N2CCCCC2)nc1 +536909,O=C(CN1CCC(OCCO)CC1)Nc1cnc(N2CCCCC2)cc1,363.23907,[M+H]+,20.0,test,O=C(CN1CCC(OCCO)CC1)Nc1ccc(N2CCCCC2)nc1 +536910,O=C(CN1CCC(OCCO)CC1)Nc1cnc(N2CCCCC2)cc1,363.23907,[M+H]+,45.0,test,O=C(CN1CCC(OCCO)CC1)Nc1ccc(N2CCCCC2)nc1 +536911,COc1ccc(CNC2CC(C(C)C)OC(C(C)C)C2)cc1,306.24275,[M+H]+,20.0,test,COc1ccc(CNC2CC(C(C)C)OC(C(C)C)C2)cc1 +536912,COc1ccc(CNC2CC(C(C)C)OC(C(C)C)C2)cc1,306.24275,[M+H]+,20.0,test,COc1ccc(CNC2CC(C(C)C)OC(C(C)C)C2)cc1 +536913,COc1ccc(CNC2CC(C(C)C)OC(C(C)C)C2)cc1,306.24275,[M+H]+,60.0,test,COc1ccc(CNC2CC(C(C)C)OC(C(C)C)C2)cc1 +536914,COc1ccc(CNC2CC(C(C)C)OC(C(C)C)C2)cc1,306.24275,[M+H]+,15.0,test,COc1ccc(CNC2CC(C(C)C)OC(C(C)C)C2)cc1 +536915,COc1ccc(CNC2CC(C(C)C)OC(C(C)C)C2)cc1,306.24275,[M+H]+,20.0,test,COc1ccc(CNC2CC(C(C)C)OC(C(C)C)C2)cc1 +536916,Cc1ccc(C(C)C)c(OCC(O)CN2CCC(C)CC2)c1,306.24275,[M+H]+,20.0,test,Cc1ccc(C(C)C)c(OCC(O)CN2CCC(C)CC2)c1 +536917,Cc1ccc(C(C)C)c(OCC(O)CN2CCC(C)CC2)c1,306.24275,[M+H]+,20.0,test,Cc1ccc(C(C)C)c(OCC(O)CN2CCC(C)CC2)c1 +536918,Cc1ccc(C(C)C)c(OCC(O)CN2CCC(C)CC2)c1,306.24275,[M+H]+,45.0,test,Cc1ccc(C(C)C)c(OCC(O)CN2CCC(C)CC2)c1 +536919,Cc1ccc(C(C)C)c(OCC(O)CN2CCC(C)CC2)c1,306.24275,[M+H]+,60.0,test,Cc1ccc(C(C)C)c(OCC(O)CN2CCC(C)CC2)c1 +536920,Cc1ccc(C(C)C)c(OCC(O)CN2CCC(C)CC2)c1,306.24275,[M+H]+,20.0,test,Cc1ccc(C(C)C)c(OCC(O)CN2CCC(C)CC2)c1 +536921,Cc1ccc(C(C)C)c(OCC(O)CN2CCC(C)CC2)c1,306.24275,[M+H]+,60.0,test,Cc1ccc(C(C)C)c(OCC(O)CN2CCC(C)CC2)c1 +536922,Cc1ccc(C(C)C)c(OCC(O)CN2CCC(C)CC2)c1,306.24275,[M+H]+,20.0,test,Cc1ccc(C(C)C)c(OCC(O)CN2CCC(C)CC2)c1 +536923,Cc1ccc(C(C)C)c(OCC(O)CN2CCC(C)CC2)c1,306.24275,[M+H]+,45.0,test,Cc1ccc(C(C)C)c(OCC(O)CN2CCC(C)CC2)c1 +536924,COc1ccc(CNC2CC(C(C)C)OC(C(C)C)C2)cc1,306.24275,[M+H]+,20.0,test,COc1ccc(CNC2CC(C(C)C)OC(C(C)C)C2)cc1 +536925,COc1ccc(CNC2CC(C(C)C)OC(C(C)C)C2)cc1,306.24275,[M+H]+,20.0,test,COc1ccc(CNC2CC(C(C)C)OC(C(C)C)C2)cc1 +536926,COc1ccc(CNC2CC(C(C)C)OC(C(C)C)C2)cc1,306.24275,[M+H]+,60.0,test,COc1ccc(CNC2CC(C(C)C)OC(C(C)C)C2)cc1 +536927,COc1ccc(CNC2CC(C(C)C)OC(C(C)C)C2)cc1,306.24275,[M+H]+,30.0,test,COc1ccc(CNC2CC(C(C)C)OC(C(C)C)C2)cc1 +536928,COc1ccc(CNC2CC(C(C)C)OC(C(C)C)C2)cc1,306.24275,[M+H]+,20.0,test,COc1ccc(CNC2CC(C(C)C)OC(C(C)C)C2)cc1 +536929,Cc1ccc(C(C)C)c(OCC(O)CNC2CCCCC2)c1,306.24275,[M+H]+,20.0,test,Cc1ccc(C(C)C)c(OCC(O)CNC2CCCCC2)c1 +536930,Cc1ccc(C(C)C)c(OCC(O)CNC2CCCCC2)c1,306.24275,[M+H]+,20.0,test,Cc1ccc(C(C)C)c(OCC(O)CNC2CCCCC2)c1 +536931,Cc1ccc(C(C)C)c(OCC(O)CNC2CCCCC2)c1,306.24275,[M+H]+,45.0,test,Cc1ccc(C(C)C)c(OCC(O)CNC2CCCCC2)c1 +536932,Cc1ccc(C(C)C)c(OCC(O)CNC2CCCCC2)c1,306.24275,[M+H]+,60.0,test,Cc1ccc(C(C)C)c(OCC(O)CNC2CCCCC2)c1 +536933,Cc1ccc(C(C)C)c(OCC(O)CNC2CCCCC2)c1,306.24275,[M+H]+,20.0,test,Cc1ccc(C(C)C)c(OCC(O)CNC2CCCCC2)c1 +536934,Cc1ccc(C(C)C)c(OCC(O)CNC2CCCCC2)c1,306.24275,[M+H]+,45.0,test,Cc1ccc(C(C)C)c(OCC(O)CNC2CCCCC2)c1 +536935,Cc1ccc(C(C)C)c(OCC(O)CNC2CCCCC2)c1,306.24275,[M+H]+,60.0,test,Cc1ccc(C(C)C)c(OCC(O)CNC2CCCCC2)c1 +536936,Cc1ccc(C(C)C)c(OCC(O)CNC2CCCCC2)c1,306.24275,[M+H]+,20.0,test,Cc1ccc(C(C)C)c(OCC(O)CNC2CCCCC2)c1 +536937,CN(CC(=O)NC12CC3CC(CC(C3)C1)C2)CC1CCCC1O,321.25365,[M+H]+,20.0,test,CN(CC(=O)NC12CC3CC(CC(C3)C1)C2)CC1CCCC1O +536938,CN(CC(=O)NC12CC3CC(CC(C3)C1)C2)CC1CCCC1O,321.25365,[M+H]+,20.0,test,CN(CC(=O)NC12CC3CC(CC(C3)C1)C2)CC1CCCC1O +536939,CN(CC(=O)NC12CC3CC(CC(C3)C1)C2)CC1CCCC1O,321.25365,[M+H]+,60.0,test,CN(CC(=O)NC12CC3CC(CC(C3)C1)C2)CC1CCCC1O +536940,CN(CC(=O)NC12CC3CC(CC(C3)C1)C2)CC1CCCC1O,321.25365,[M+H]+,20.0,test,CN(CC(=O)NC12CC3CC(CC(C3)C1)C2)CC1CCCC1O +536941,CN(CC(=O)NC12CC3CC(CC(C3)C1)C2)CC1CCCC1O,321.25365,[M+H]+,45.0,test,CN(CC(=O)NC12CC3CC(CC(C3)C1)C2)CC1CCCC1O +536942,CN(CC(=O)NC12CC3CC(CC(C3)C1)C2)CC1CCCC1O,321.25365,[M+H]+,60.0,test,CN(CC(=O)NC12CC3CC(CC(C3)C1)C2)CC1CCCC1O +536943,CN(CC(=O)NC12CC3CC(CC(C3)C1)C2)CC1CCCC1O,321.25365,[M+H]+,20.0,test,CN(CC(=O)NC12CC3CC(CC(C3)C1)C2)CC1CCCC1O +536944,CN(CC(=O)NC12CC3CC(CC(C3)C1)C2)CC1CCCC1O,321.25365,[M+H]+,45.0,test,CN(CC(=O)NC12CC3CC(CC(C3)C1)C2)CC1CCCC1O +536945,CC1(C)CC(NC(=O)C2CC3CCCC(C2)C3=O)CC(C)(C)N1,321.25365,[M+H]+,20.0,test,CC1(C)CC(NC(=O)C2CC3CCCC(C2)C3=O)CC(C)(C)N1 +536946,CC1(C)CC(NC(=O)C2CC3CCCC(C2)C3=O)CC(C)(C)N1,321.25365,[M+H]+,20.0,test,CC1(C)CC(NC(=O)C2CC3CCCC(C2)C3=O)CC(C)(C)N1 +536947,CC1(C)CC(NC(=O)C2CC3CCCC(C2)C3=O)CC(C)(C)N1,321.25365,[M+H]+,60.0,test,CC1(C)CC(NC(=O)C2CC3CCCC(C2)C3=O)CC(C)(C)N1 +536948,CC1(C)CC(NC(=O)C2CC3CCCC(C2)C3=O)CC(C)(C)N1,321.25365,[M+H]+,20.0,test,CC1(C)CC(NC(=O)C2CC3CCCC(C2)C3=O)CC(C)(C)N1 +536949,CC1(C)CC(NC(=O)C2CC3CCCC(C2)C3=O)CC(C)(C)N1,321.25365,[M+H]+,45.0,test,CC1(C)CC(NC(=O)C2CC3CCCC(C2)C3=O)CC(C)(C)N1 +536950,CC1(C)CC(NC(=O)C2CC3CCCC(C2)C3=O)CC(C)(C)N1,321.25365,[M+H]+,20.0,test,CC1(C)CC(NC(=O)C2CC3CCCC(C2)C3=O)CC(C)(C)N1 +536951,CC1(C)CC(NC(=O)C2CC3CCCC(C2)C3=O)CC(C)(C)N1,321.25365,[M+H]+,20.0,test,CC1(C)CC(NC(=O)C2CC3CCCC(C2)C3=O)CC(C)(C)N1 +536952,CC1(C)CC(NC(=O)C2CC3CCCC(C2)C3=O)CC(C)(C)N1,321.25365,[M+H]+,45.0,test,CC1(C)CC(NC(=O)C2CC3CCCC(C2)C3=O)CC(C)(C)N1 +536953,CC1(C)CC(NC(=O)C2CC3CCCC(C2)C3=O)CC(C)(C)N1,321.25365,[M+H]+,60.0,test,CC1(C)CC(NC(=O)C2CC3CCCC(C2)C3=O)CC(C)(C)N1 +536954,CC1(C)CC(NC(=O)C2CC3CCCC(C2)C3=O)CC(C)(C)N1,321.25365,[M+H]+,20.0,test,CC1(C)CC(NC(=O)C2CC3CCCC(C2)C3=O)CC(C)(C)N1 +536955,CC1(C)CC(NC(=O)C2CC3CCCC(C2)C3=O)CC(C)(C)N1,321.25365,[M+H]+,60.0,test,CC1(C)CC(NC(=O)C2CC3CCCC(C2)C3=O)CC(C)(C)N1 +536956,CC1(C)CC(NC(=O)C2CC3CCCC(C2)C3=O)CC(C)(C)N1,321.25365,[M+H]+,45.0,test,CC1(C)CC(NC(=O)C2CC3CCCC(C2)C3=O)CC(C)(C)N1 +536957,CC1(C)CC(NC(=O)C2CC3CCCC(C2)C3=O)CC(C)(C)N1,321.25365,[M+H]+,20.0,test,CC1(C)CC(NC(=O)C2CC3CCCC(C2)C3=O)CC(C)(C)N1 +536958,O=C1NC(=O)c2c1c1c3ccccc3[nH]c1c1[nH]c3ccccc3c21,324.07785,[M-H]-,20.0,test,O=C1NC(=O)c2c1c1c3ccccc3[nH]c1c1[nH]c3ccccc3c21 +536959,O=C1NC(=O)c2c1c1c3ccccc3[nH]c1c1[nH]c3ccccc3c21,324.07785,[M-H]-,20.0,test,O=C1NC(=O)c2c1c1c3ccccc3[nH]c1c1[nH]c3ccccc3c21 +536960,O=C1NC(=O)c2c1c1c3ccccc3[nH]c1c1[nH]c3ccccc3c21,324.07785,[M-H]-,60.0,test,O=C1NC(=O)c2c1c1c3ccccc3[nH]c1c1[nH]c3ccccc3c21 +536961,O=C1NC(=O)c2c1c1c3ccccc3[nH]c1c1[nH]c3ccccc3c21,324.07785,[M-H]-,20.0,test,O=C1NC(=O)c2c1c1c3ccccc3[nH]c1c1[nH]c3ccccc3c21 +536962,O=C1NC(=O)c2c1c1c3ccccc3[nH]c1c1[nH]c3ccccc3c21,324.07785,[M-H]-,20.0,test,O=C1NC(=O)c2c1c1c3ccccc3[nH]c1c1[nH]c3ccccc3c21 +536963,O=C1NC(=O)c2c1c1c3ccccc3[nH]c1c1[nH]c3ccccc3c21,324.07785,[M-H]-,60.0,test,O=C1NC(=O)c2c1c1c3ccccc3[nH]c1c1[nH]c3ccccc3c21 +536964,O=C1NC(=O)c2c1c1c3ccccc3[nH]c1c1[nH]c3ccccc3c21,370.08333,[M+FA]-,20.0,test,O=C1NC(=O)c2c1c1c3ccccc3[nH]c1c1[nH]c3ccccc3c21 +536965,O=C1NC(=O)c2c1c1c3ccccc3[nH]c1c1[nH]c3ccccc3c21,370.08333,[M+FA]-,20.0,test,O=C1NC(=O)c2c1c1c3ccccc3[nH]c1c1[nH]c3ccccc3c21 +536966,O=C1NC(=O)c2c1c1c3ccccc3[nH]c1c1[nH]c3ccccc3c21,370.08333,[M+FA]-,60.0,test,O=C1NC(=O)c2c1c1c3ccccc3[nH]c1c1[nH]c3ccccc3c21 +536967,O=C(O/N=C1\c2ccccc2-c2nc3ccccc3nc12)c1ccco1,342.08732,[M+H]+,20.0,test,O=C(O/N=C1\c2ccccc2-c2nc3ccccc3nc21)c1ccco1 +536968,O=C(O/N=C1\c2ccccc2-c2nc3ccccc3nc12)c1ccco1,342.08732,[M+H]+,20.0,test,O=C(O/N=C1\c2ccccc2-c2nc3ccccc3nc21)c1ccco1 +536969,O=C(O/N=C1\c2ccccc2-c2nc3ccccc3nc12)c1ccco1,342.08732,[M+H]+,60.0,test,O=C(O/N=C1\c2ccccc2-c2nc3ccccc3nc21)c1ccco1 +536970,O=C(O/N=C1\c2ccccc2-c2nc3ccccc3nc12)c1ccco1,342.08732,[M+H]+,15.0,test,O=C(O/N=C1\c2ccccc2-c2nc3ccccc3nc21)c1ccco1 +536971,O=C(O/N=C1\c2ccccc2-c2nc3ccccc3nc12)c1ccco1,342.08732,[M+H]+,20.0,test,O=C(O/N=C1\c2ccccc2-c2nc3ccccc3nc21)c1ccco1 +536972,FC(F)(c1cc2cccnc2cc1)c1nnc2ccc(-c3ccncc3)nn12,375.11643,[M+H]+,60.0,test,FC(F)(c1ccc2ncccc2c1)c1nnc2ccc(-c3ccncc3)nn12 +536973,FC(F)(c1cc2cccnc2cc1)c1nnc2ccc(-c3ccncc3)nn12,375.11643,[M+H]+,60.0,test,FC(F)(c1ccc2ncccc2c1)c1nnc2ccc(-c3ccncc3)nn12 +536974,FC(F)(c1cc2cccnc2cc1)c1nnc2ccc(-c3ccncc3)nn12,375.11643,[M+H]+,20.0,test,FC(F)(c1ccc2ncccc2c1)c1nnc2ccc(-c3ccncc3)nn12 +536975,FC(F)(c1cc2cccnc2cc1)c1nnc2ccc(-c3ccncc3)nn12,375.11643,[M+H]+,60.0,test,FC(F)(c1ccc2ncccc2c1)c1nnc2ccc(-c3ccncc3)nn12 +536976,FC(F)(c1cc2cccnc2cc1)c1nnc2ccc(-c3ccncc3)nn12,375.11643,[M+H]+,60.0,test,FC(F)(c1ccc2ncccc2c1)c1nnc2ccc(-c3ccncc3)nn12 +536977,FC(F)(c1cc2cccnc2cc1)c1nnc2ccc(-c3ccncc3)nn12,375.11643,[M+H]+,20.0,test,FC(F)(c1ccc2ncccc2c1)c1nnc2ccc(-c3ccncc3)nn12 +536978,FC(F)(c1cc2cccnc2cc1)c1nnc2ccc(-c3ccncc3)nn12,375.11643,[M+H]+,20.0,test,FC(F)(c1ccc2ncccc2c1)c1nnc2ccc(-c3ccncc3)nn12 +536979,FC(F)(c1cc2cccnc2cc1)c1nnc2ccc(-c3ccncc3)nn12,375.11643,[M+H]+,60.0,test,FC(F)(c1ccc2ncccc2c1)c1nnc2ccc(-c3ccncc3)nn12 +536980,FC(F)(c1cc2cccnc2cc1)c1nnc2ccc(-c3ccncc3)nn12,375.11643,[M+H]+,20.0,test,FC(F)(c1ccc2ncccc2c1)c1nnc2ccc(-c3ccncc3)nn12 +536981,FC(F)(c1cc2cccnc2cc1)c1nnc2ccc(-c3ccncc3)nn12,375.11643,[M+H]+,60.0,test,FC(F)(c1ccc2ncccc2c1)c1nnc2ccc(-c3ccncc3)nn12 +536982,FC(F)(c1cc2cccnc2cc1)c1nnc2ccc(-c3ccncc3)nn12,375.11643,[M+H]+,20.0,test,FC(F)(c1ccc2ncccc2c1)c1nnc2ccc(-c3ccncc3)nn12 +536983,FC(F)(c1cc2cccnc2cc1)c1nnc2ccc(-c3ccncc3)nn12,375.11643,[M+H]+,20.0,test,FC(F)(c1ccc2ncccc2c1)c1nnc2ccc(-c3ccncc3)nn12 +536984,FC(F)(c1cc2cccnc2cc1)c1nnc2ccc(-c3ccncc3)nn12,375.11643,[M+H]+,20.0,test,FC(F)(c1ccc2ncccc2c1)c1nnc2ccc(-c3ccncc3)nn12 +536985,FC(F)(c1cc2cccnc2cc1)c1nnc2ccc(-c3ccncc3)nn12,375.11643,[M+H]+,60.0,test,FC(F)(c1ccc2ncccc2c1)c1nnc2ccc(-c3ccncc3)nn12 +536986,FC(F)(c1cc2cccnc2cc1)c1nnc2ccc(-c3ccncc3)nn12,375.11643,[M+H]+,20.0,test,FC(F)(c1ccc2ncccc2c1)c1nnc2ccc(-c3ccncc3)nn12 +536987,FC(F)(c1cc2cccnc2cc1)c1nnc2ccc(-c3ccncc3)nn12,375.11643,[M+H]+,60.0,test,FC(F)(c1ccc2ncccc2c1)c1nnc2ccc(-c3ccncc3)nn12 +536988,O=C(O)c1cnc(C(=O)N[C@@H](c2cc(F)c(OC(F)(F)F)cc2)c2c(F)cccn2)cc1,452.06752,[M-H]-,20.0,test,O=C(O)c1ccc(C(=O)N[C@@H](c2ccc(OC(F)(F)F)c(F)c2)c2ncccc2F)nc1 +536989,O=C(O)c1cnc(C(=O)N[C@@H](c2cc(F)c(OC(F)(F)F)cc2)c2c(F)cccn2)cc1,452.06752,[M-H]-,20.0,test,O=C(O)c1ccc(C(=O)N[C@@H](c2ccc(OC(F)(F)F)c(F)c2)c2ncccc2F)nc1 +536990,O=C(O)c1cnc(C(=O)N[C@@H](c2cc(F)c(OC(F)(F)F)cc2)c2c(F)cccn2)cc1,452.06752,[M-H]-,60.0,test,O=C(O)c1ccc(C(=O)N[C@@H](c2ccc(OC(F)(F)F)c(F)c2)c2ncccc2F)nc1 +536991,O=C(O)c1cnc(C(=O)N[C@@H](c2cc(F)c(OC(F)(F)F)cc2)c2c(F)cccn2)cc1,452.06752,[M-H]-,30.0,test,O=C(O)c1ccc(C(=O)N[C@@H](c2ccc(OC(F)(F)F)c(F)c2)c2ncccc2F)nc1 +536992,O=C(O)c1cnc(C(=O)N[C@@H](c2cc(F)c(OC(F)(F)F)cc2)c2c(F)cccn2)cc1,452.06752,[M-H]-,20.0,test,O=C(O)c1ccc(C(=O)N[C@@H](c2ccc(OC(F)(F)F)c(F)c2)c2ncccc2F)nc1 +536993,O=C(O)c1cnc(C(=O)N[C@@H](c2cc(F)c(OC(F)(F)F)cc2)c2c(F)cccn2)cc1,452.06752,[M-H]-,60.0,test,O=C(O)c1ccc(C(=O)N[C@@H](c2ccc(OC(F)(F)F)c(F)c2)c2ncccc2F)nc1 +536994,O=C(O)c1cnc(C(=O)N[C@@H](c2cc(F)c(OC(F)(F)F)cc2)c2c(F)cccn2)cc1,452.06752,[M-H]-,30.0,test,O=C(O)c1ccc(C(=O)N[C@@H](c2ccc(OC(F)(F)F)c(F)c2)c2ncccc2F)nc1 +536995,O=C(O)c1cnc(C(=O)N[C@@H](c2cc(F)c(OC(F)(F)F)cc2)c2c(F)cccn2)cc1,452.06752,[M-H]-,20.0,test,O=C(O)c1ccc(C(=O)N[C@@H](c2ccc(OC(F)(F)F)c(F)c2)c2ncccc2F)nc1 +536996,O=C(O)c1cnc(C(=O)N[C@@H](c2cc(F)c(OC(F)(F)F)cc2)c2c(F)cccn2)cc1,454.08207,[M+H]+,20.0,test,O=C(O)c1ccc(C(=O)N[C@@H](c2ccc(OC(F)(F)F)c(F)c2)c2ncccc2F)nc1 +536997,O=C(O)c1cnc(C(=O)N[C@@H](c2cc(F)c(OC(F)(F)F)cc2)c2c(F)cccn2)cc1,454.08207,[M+H]+,20.0,test,O=C(O)c1ccc(C(=O)N[C@@H](c2ccc(OC(F)(F)F)c(F)c2)c2ncccc2F)nc1 +536998,O=C(O)c1cnc(C(=O)N[C@@H](c2cc(F)c(OC(F)(F)F)cc2)c2c(F)cccn2)cc1,454.08207,[M+H]+,30.0,test,O=C(O)c1ccc(C(=O)N[C@@H](c2ccc(OC(F)(F)F)c(F)c2)c2ncccc2F)nc1 +536999,O=C(O)c1cnc(C(=O)N[C@@H](c2cc(F)c(OC(F)(F)F)cc2)c2c(F)cccn2)cc1,454.08207,[M+H]+,60.0,test,O=C(O)c1ccc(C(=O)N[C@@H](c2ccc(OC(F)(F)F)c(F)c2)c2ncccc2F)nc1 +537000,O=C(O)c1cnc(C(=O)N[C@@H](c2cc(F)c(OC(F)(F)F)cc2)c2c(F)cccn2)cc1,454.08207,[M+H]+,15.0,test,O=C(O)c1ccc(C(=O)N[C@@H](c2ccc(OC(F)(F)F)c(F)c2)c2ncccc2F)nc1 +537001,O=C(O)c1cnc(C(=O)N[C@@H](c2cc(F)c(OC(F)(F)F)cc2)c2c(F)cccn2)cc1,454.08207,[M+H]+,20.0,test,O=C(O)c1ccc(C(=O)N[C@@H](c2ccc(OC(F)(F)F)c(F)c2)c2ncccc2F)nc1 +537002,O=C(O)c1cnc(C(=O)N[C@@H](c2cc(F)c(OC(F)(F)F)cc2)c2c(F)cccn2)cc1,454.08207,[M+H]+,60.0,test,O=C(O)c1ccc(C(=O)N[C@@H](c2ccc(OC(F)(F)F)c(F)c2)c2ncccc2F)nc1 +537003,O=C(O)c1cnc(C(=O)N[C@@H](c2cc(F)c(OC(F)(F)F)cc2)c2c(F)cccn2)cc1,454.08207,[M+H]+,20.0,test,O=C(O)c1ccc(C(=O)N[C@@H](c2ccc(OC(F)(F)F)c(F)c2)c2ncccc2F)nc1 +537004,CC(=O)Nc1nc2c(Oc3ncnc(-c4ccc(C(F)(F)F)cc4)c3)cccc2s1,429.06385,[M-H]-,20.0,test,CC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4)ncn3)cccc2s1 +537005,CC(=O)Nc1nc2c(Oc3ncnc(-c4ccc(C(F)(F)F)cc4)c3)cccc2s1,429.06385,[M-H]-,20.0,test,CC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4)ncn3)cccc2s1 +537006,CC(=O)Nc1nc2c(Oc3ncnc(-c4ccc(C(F)(F)F)cc4)c3)cccc2s1,429.06385,[M-H]-,60.0,test,CC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4)ncn3)cccc2s1 +537007,CC(=O)Nc1nc2c(Oc3ncnc(-c4ccc(C(F)(F)F)cc4)c3)cccc2s1,429.06385,[M-H]-,20.0,test,CC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4)ncn3)cccc2s1 +537008,CC(=O)Nc1nc2c(Oc3ncnc(-c4ccc(C(F)(F)F)cc4)c3)cccc2s1,429.06385,[M-H]-,45.0,test,CC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4)ncn3)cccc2s1 +537009,CC(=O)Nc1nc2c(Oc3ncnc(-c4ccc(C(F)(F)F)cc4)c3)cccc2s1,429.06385,[M-H]-,60.0,test,CC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4)ncn3)cccc2s1 +537010,CC(=O)Nc1nc2c(Oc3ncnc(-c4ccc(C(F)(F)F)cc4)c3)cccc2s1,429.06385,[M-H]-,20.0,test,CC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4)ncn3)cccc2s1 +537011,CC(=O)Nc1nc2c(Oc3ncnc(-c4ccc(C(F)(F)F)cc4)c3)cccc2s1,429.06385,[M-H]-,45.0,test,CC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4)ncn3)cccc2s1 +537012,CC(=O)Nc1nc2c(Oc3ncnc(-c4ccc(C(F)(F)F)cc4)c3)cccc2s1,431.07841,[M+H]+,20.0,test,CC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4)ncn3)cccc2s1 +537013,CC(=O)Nc1nc2c(Oc3ncnc(-c4ccc(C(F)(F)F)cc4)c3)cccc2s1,431.07841,[M+H]+,20.0,test,CC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4)ncn3)cccc2s1 +537014,CC(=O)Nc1nc2c(Oc3ncnc(-c4ccc(C(F)(F)F)cc4)c3)cccc2s1,431.07841,[M+H]+,30.0,test,CC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4)ncn3)cccc2s1 +537015,CC(=O)Nc1nc2c(Oc3ncnc(-c4ccc(C(F)(F)F)cc4)c3)cccc2s1,431.07841,[M+H]+,60.0,test,CC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4)ncn3)cccc2s1 +537016,CC(=O)Nc1nc2c(Oc3ncnc(-c4ccc(C(F)(F)F)cc4)c3)cccc2s1,431.07841,[M+H]+,20.0,test,CC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4)ncn3)cccc2s1 +537017,CC(=O)Nc1nc2c(Oc3ncnc(-c4ccc(C(F)(F)F)cc4)c3)cccc2s1,431.07841,[M+H]+,45.0,test,CC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4)ncn3)cccc2s1 +537018,CC(=O)Nc1nc2c(Oc3ncnc(-c4ccc(C(F)(F)F)cc4)c3)cccc2s1,431.07841,[M+H]+,60.0,test,CC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4)ncn3)cccc2s1 +537019,CC(=O)Nc1nc2c(Oc3ncnc(-c4ccc(C(F)(F)F)cc4)c3)cccc2s1,431.07841,[M+H]+,20.0,test,CC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4)ncn3)cccc2s1 +537020,CC(=O)Nc1nc2c(Oc3ncnc(-c4ccc(C(F)(F)F)cc4)c3)cccc2s1,431.07841,[M+H]+,45.0,test,CC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4)ncn3)cccc2s1 +537021,O=C(CSc1nccn2nc(-c3ccc(F)cc3)cc12)Nc1ccc(F)cc1F,415.08349,[M+H]+,20.0,test,O=C(CSc1nccn2nc(-c3ccc(F)cc3)cc12)Nc1ccc(F)cc1F +537022,O=C(CSc1nccn2nc(-c3ccc(F)cc3)cc12)Nc1ccc(F)cc1F,415.08349,[M+H]+,20.0,test,O=C(CSc1nccn2nc(-c3ccc(F)cc3)cc12)Nc1ccc(F)cc1F +537023,O=C(CSc1nccn2nc(-c3ccc(F)cc3)cc12)Nc1ccc(F)cc1F,415.08349,[M+H]+,60.0,test,O=C(CSc1nccn2nc(-c3ccc(F)cc3)cc12)Nc1ccc(F)cc1F +537024,O=C(CSc1nccn2nc(-c3ccc(F)cc3)cc12)Nc1ccc(F)cc1F,415.08349,[M+H]+,30.0,test,O=C(CSc1nccn2nc(-c3ccc(F)cc3)cc12)Nc1ccc(F)cc1F +537025,O=C(CSc1nccn2nc(-c3ccc(F)cc3)cc12)Nc1ccc(F)cc1F,415.08349,[M+H]+,20.0,test,O=C(CSc1nccn2nc(-c3ccc(F)cc3)cc12)Nc1ccc(F)cc1F +537026,COC(=O)c1cc(S(=O)(=O)Nc2c(F)cc(F)c(-c3ccccc3)c2)c(O)c(Cl)c1,452.01765,[M-H]-,20.0,test,COC(=O)c1cc(Cl)c(O)c(S(=O)(=O)Nc2cc(-c3ccccc3)c(F)cc2F)c1 +537027,COC(=O)c1cc(S(=O)(=O)Nc2c(F)cc(F)c(-c3ccccc3)c2)c(O)c(Cl)c1,452.01765,[M-H]-,20.0,test,COC(=O)c1cc(Cl)c(O)c(S(=O)(=O)Nc2cc(-c3ccccc3)c(F)cc2F)c1 +537028,COC(=O)c1cc(S(=O)(=O)Nc2c(F)cc(F)c(-c3ccccc3)c2)c(O)c(Cl)c1,452.01765,[M-H]-,60.0,test,COC(=O)c1cc(Cl)c(O)c(S(=O)(=O)Nc2cc(-c3ccccc3)c(F)cc2F)c1 +537029,COC(=O)c1cc(S(=O)(=O)Nc2c(F)cc(F)c(-c3ccccc3)c2)c(O)c(Cl)c1,452.01765,[M-H]-,20.0,test,COC(=O)c1cc(Cl)c(O)c(S(=O)(=O)Nc2cc(-c3ccccc3)c(F)cc2F)c1 +537030,COC(=O)c1cc(S(=O)(=O)Nc2c(F)cc(F)c(-c3ccccc3)c2)c(O)c(Cl)c1,452.01765,[M-H]-,45.0,test,COC(=O)c1cc(Cl)c(O)c(S(=O)(=O)Nc2cc(-c3ccccc3)c(F)cc2F)c1 +537031,COC(=O)c1cc(S(=O)(=O)Nc2c(F)cc(F)c(-c3ccccc3)c2)c(O)c(Cl)c1,452.01765,[M-H]-,60.0,test,COC(=O)c1cc(Cl)c(O)c(S(=O)(=O)Nc2cc(-c3ccccc3)c(F)cc2F)c1 +537032,COC(=O)c1cc(S(=O)(=O)Nc2c(F)cc(F)c(-c3ccccc3)c2)c(O)c(Cl)c1,452.01765,[M-H]-,20.0,test,COC(=O)c1cc(Cl)c(O)c(S(=O)(=O)Nc2cc(-c3ccccc3)c(F)cc2F)c1 +537033,COC(=O)c1cc(S(=O)(=O)Nc2c(F)cc(F)c(-c3ccccc3)c2)c(O)c(Cl)c1,452.01765,[M-H]-,45.0,test,COC(=O)c1cc(Cl)c(O)c(S(=O)(=O)Nc2cc(-c3ccccc3)c(F)cc2F)c1 +537034,Fc1ccc(Nc2nc3ccccc3nc2Nc2ccc(F)cc2)cc1,347.11138,[M-H]-,20.0,test,Fc1ccc(Nc2nc3ccccc3nc2Nc2ccc(F)cc2)cc1 +537035,Fc1ccc(Nc2nc3ccccc3nc2Nc2ccc(F)cc2)cc1,347.11138,[M-H]-,20.0,test,Fc1ccc(Nc2nc3ccccc3nc2Nc2ccc(F)cc2)cc1 +537036,Fc1ccc(Nc2nc3ccccc3nc2Nc2ccc(F)cc2)cc1,347.11138,[M-H]-,60.0,test,Fc1ccc(Nc2nc3ccccc3nc2Nc2ccc(F)cc2)cc1 +537037,Fc1ccc(Nc2nc3ccccc3nc2Nc2ccc(F)cc2)cc1,347.11138,[M-H]-,20.0,test,Fc1ccc(Nc2nc3ccccc3nc2Nc2ccc(F)cc2)cc1 +537038,Fc1ccc(Nc2nc3ccccc3nc2Nc2ccc(F)cc2)cc1,347.11138,[M-H]-,60.0,test,Fc1ccc(Nc2nc3ccccc3nc2Nc2ccc(F)cc2)cc1 +537039,Fc1ccc(Nc2nc3ccccc3nc2Nc2ccc(F)cc2)cc1,347.11138,[M-H]-,20.0,test,Fc1ccc(Nc2nc3ccccc3nc2Nc2ccc(F)cc2)cc1 +537040,Fc1ccc(Nc2nc3ccccc3nc2Nc2ccc(F)cc2)cc1,383.08805,[M+Cl]-,20.0,test,Fc1ccc(Nc2nc3ccccc3nc2Nc2ccc(F)cc2)cc1 +537041,Fc1ccc(Nc2nc3ccccc3nc2Nc2ccc(F)cc2)cc1,383.08805,[M+Cl]-,20.0,test,Fc1ccc(Nc2nc3ccccc3nc2Nc2ccc(F)cc2)cc1 +537042,Fc1ccc(Nc2nc3ccccc3nc2Nc2ccc(F)cc2)cc1,383.08805,[M+Cl]-,60.0,test,Fc1ccc(Nc2nc3ccccc3nc2Nc2ccc(F)cc2)cc1 +537043,Fc1ccc(Nc2nc3ccccc3nc2Nc2ccc(F)cc2)cc1,383.08805,[M+Cl]-,15.0,test,Fc1ccc(Nc2nc3ccccc3nc2Nc2ccc(F)cc2)cc1 +537044,Fc1ccc(Nc2nc3ccccc3nc2Nc2ccc(F)cc2)cc1,383.08805,[M+Cl]-,20.0,test,Fc1ccc(Nc2nc3ccccc3nc2Nc2ccc(F)cc2)cc1 +537045,Fc1ccc(Nc2nc3ccccc3nc2Nc2ccc(F)cc2)cc1,349.12593,[M+H]+,20.0,test,Fc1ccc(Nc2nc3ccccc3nc2Nc2ccc(F)cc2)cc1 +537046,Fc1ccc(Nc2nc3ccccc3nc2Nc2ccc(F)cc2)cc1,349.12593,[M+H]+,20.0,test,Fc1ccc(Nc2nc3ccccc3nc2Nc2ccc(F)cc2)cc1 +537047,Fc1ccc(Nc2nc3ccccc3nc2Nc2ccc(F)cc2)cc1,349.12593,[M+H]+,60.0,test,Fc1ccc(Nc2nc3ccccc3nc2Nc2ccc(F)cc2)cc1 +537048,Fc1ccc(Nc2nc3ccccc3nc2Nc2ccc(F)cc2)cc1,349.12593,[M+H]+,20.0,test,Fc1ccc(Nc2nc3ccccc3nc2Nc2ccc(F)cc2)cc1 +537049,Fc1ccc(Nc2nc3ccccc3nc2Nc2ccc(F)cc2)cc1,349.12593,[M+H]+,60.0,test,Fc1ccc(Nc2nc3ccccc3nc2Nc2ccc(F)cc2)cc1 +537050,O=S(=O)(Nc1ccccc1-c1csc(-c2ccccc2F)n1)c1cccnc1,410.04387,[M-H]-,20.0,test,O=S(=O)(Nc1ccccc1-c1csc(-c2ccccc2F)n1)c1cccnc1 +537051,O=S(=O)(Nc1ccccc1-c1csc(-c2ccccc2F)n1)c1cccnc1,410.04387,[M-H]-,20.0,test,O=S(=O)(Nc1ccccc1-c1csc(-c2ccccc2F)n1)c1cccnc1 +537052,O=S(=O)(Nc1ccccc1-c1csc(-c2ccccc2F)n1)c1cccnc1,410.04387,[M-H]-,45.0,test,O=S(=O)(Nc1ccccc1-c1csc(-c2ccccc2F)n1)c1cccnc1 +537053,O=S(=O)(Nc1ccccc1-c1csc(-c2ccccc2F)n1)c1cccnc1,410.04387,[M-H]-,60.0,test,O=S(=O)(Nc1ccccc1-c1csc(-c2ccccc2F)n1)c1cccnc1 +537054,O=S(=O)(Nc1ccccc1-c1csc(-c2ccccc2F)n1)c1cccnc1,410.04387,[M-H]-,20.0,test,O=S(=O)(Nc1ccccc1-c1csc(-c2ccccc2F)n1)c1cccnc1 +537055,O=S(=O)(Nc1ccccc1-c1csc(-c2ccccc2F)n1)c1cccnc1,410.04387,[M-H]-,45.0,test,O=S(=O)(Nc1ccccc1-c1csc(-c2ccccc2F)n1)c1cccnc1 +537056,O=S(=O)(Nc1ccccc1-c1csc(-c2ccccc2F)n1)c1cccnc1,410.04387,[M-H]-,60.0,test,O=S(=O)(Nc1ccccc1-c1csc(-c2ccccc2F)n1)c1cccnc1 +537057,O=S(=O)(Nc1ccccc1-c1csc(-c2ccccc2F)n1)c1cccnc1,410.04387,[M-H]-,20.0,test,O=S(=O)(Nc1ccccc1-c1csc(-c2ccccc2F)n1)c1cccnc1 +537058,O=S(=O)(Nc1ccccc1-c1csc(-c2ccccc2F)n1)c1cccnc1,412.05842,[M+H]+,20.0,test,O=S(=O)(Nc1ccccc1-c1csc(-c2ccccc2F)n1)c1cccnc1 +537059,O=S(=O)(Nc1ccccc1-c1csc(-c2ccccc2F)n1)c1cccnc1,412.05842,[M+H]+,20.0,test,O=S(=O)(Nc1ccccc1-c1csc(-c2ccccc2F)n1)c1cccnc1 +537060,O=S(=O)(Nc1ccccc1-c1csc(-c2ccccc2F)n1)c1cccnc1,412.05842,[M+H]+,60.0,test,O=S(=O)(Nc1ccccc1-c1csc(-c2ccccc2F)n1)c1cccnc1 +537061,O=S(=O)(Nc1ccccc1-c1csc(-c2ccccc2F)n1)c1cccnc1,412.05842,[M+H]+,30.0,test,O=S(=O)(Nc1ccccc1-c1csc(-c2ccccc2F)n1)c1cccnc1 +537062,O=S(=O)(Nc1ccccc1-c1csc(-c2ccccc2F)n1)c1cccnc1,412.05842,[M+H]+,20.0,test,O=S(=O)(Nc1ccccc1-c1csc(-c2ccccc2F)n1)c1cccnc1 +537063,O=S(=O)(Nc1ccccc1-c1csc(-c2ccccc2F)n1)c1cccnc1,412.05842,[M+H]+,60.0,test,O=S(=O)(Nc1ccccc1-c1csc(-c2ccccc2F)n1)c1cccnc1 +537064,O=S(=O)(Nc1ccccc1-c1csc(-c2ccccc2F)n1)c1cccnc1,412.05842,[M+H]+,30.0,test,O=S(=O)(Nc1ccccc1-c1csc(-c2ccccc2F)n1)c1cccnc1 +537065,O=S(=O)(Nc1ccccc1-c1csc(-c2ccccc2F)n1)c1cccnc1,412.05842,[M+H]+,20.0,test,O=S(=O)(Nc1ccccc1-c1csc(-c2ccccc2F)n1)c1cccnc1 +537066,O=C(Nc1ccccc1)c1ccc2noc(-c3ccccc3)c2c1,313.09825,[M-H]-,20.0,test,O=C(Nc1ccccc1)c1ccc2noc(-c3ccccc3)c2c1 +537067,O=C(Nc1ccccc1)c1ccc2noc(-c3ccccc3)c2c1,313.09825,[M-H]-,20.0,test,O=C(Nc1ccccc1)c1ccc2noc(-c3ccccc3)c2c1 +537068,O=C(Nc1ccccc1)c1ccc2noc(-c3ccccc3)c2c1,313.09825,[M-H]-,60.0,test,O=C(Nc1ccccc1)c1ccc2noc(-c3ccccc3)c2c1 +537069,O=C(Nc1ccccc1)c1ccc2noc(-c3ccccc3)c2c1,313.09825,[M-H]-,30.0,test,O=C(Nc1ccccc1)c1ccc2noc(-c3ccccc3)c2c1 +537070,O=C(Nc1ccccc1)c1ccc2noc(-c3ccccc3)c2c1,313.09825,[M-H]-,20.0,test,O=C(Nc1ccccc1)c1ccc2noc(-c3ccccc3)c2c1 +537071,O=C(Nc1ccccc1)c1ccc2noc(-c3ccccc3)c2c1,313.09825,[M-H]-,30.0,test,O=C(Nc1ccccc1)c1ccc2noc(-c3ccccc3)c2c1 +537072,O=C(Nc1ccccc1)c1ccc2noc(-c3ccccc3)c2c1,313.09825,[M-H]-,20.0,test,O=C(Nc1ccccc1)c1ccc2noc(-c3ccccc3)c2c1 +537073,O=C(Nc1ccccc1)c1ccc2noc(-c3ccccc3)c2c1,313.09825,[M-H]-,60.0,test,O=C(Nc1ccccc1)c1ccc2noc(-c3ccccc3)c2c1 +537074,O=C(Nc1ccccc1)c1ccc2noc(-c3ccccc3)c2c1,359.10373,[M+FA]-,15.0,test,O=C(Nc1ccccc1)c1ccc2noc(-c3ccccc3)c2c1 +537075,O=C(Nc1ccccc1)c1ccc2noc(-c3ccccc3)c2c1,359.10373,[M+FA]-,15.0,test,O=C(Nc1ccccc1)c1ccc2noc(-c3ccccc3)c2c1 +537076,O=C(Nc1ccccc1)c1ccc2noc(-c3ccccc3)c2c1,359.10373,[M+FA]-,20.0,test,O=C(Nc1ccccc1)c1ccc2noc(-c3ccccc3)c2c1 +537077,O=C(Nc1ccccc1)c1ccc2noc(-c3ccccc3)c2c1,359.10373,[M+FA]-,60.0,test,O=C(Nc1ccccc1)c1ccc2noc(-c3ccccc3)c2c1 +537078,O=C(Nc1ccccc1)c1ccc2noc(-c3ccccc3)c2c1,359.10373,[M+FA]-,15.0,test,O=C(Nc1ccccc1)c1ccc2noc(-c3ccccc3)c2c1 +537079,O=C(Nc1ccc2nc(-c3ccccc3)oc2c1)c1ccccc1,313.09825,[M-H]-,20.0,test,O=C(Nc1ccc2nc(-c3ccccc3)oc2c1)c1ccccc1 +537080,O=C(Nc1ccc2nc(-c3ccccc3)oc2c1)c1ccccc1,313.09825,[M-H]-,20.0,test,O=C(Nc1ccc2nc(-c3ccccc3)oc2c1)c1ccccc1 +537081,O=C(Nc1ccc2nc(-c3ccccc3)oc2c1)c1ccccc1,313.09825,[M-H]-,60.0,test,O=C(Nc1ccc2nc(-c3ccccc3)oc2c1)c1ccccc1 +537082,O=C(Nc1ccc2nc(-c3ccccc3)oc2c1)c1ccccc1,313.09825,[M-H]-,20.0,test,O=C(Nc1ccc2nc(-c3ccccc3)oc2c1)c1ccccc1 +537083,O=C(Nc1ccc2nc(-c3ccccc3)oc2c1)c1ccccc1,313.09825,[M-H]-,60.0,test,O=C(Nc1ccc2nc(-c3ccccc3)oc2c1)c1ccccc1 +537084,O=C(N/N=C/c1cccc2ccccc12)c1cc2ccccc2o1,313.09825,[M-H]-,20.0,test,O=C(N/N=C/c1cccc2ccccc12)c1cc2ccccc2o1 +537085,O=C(N/N=C/c1cccc2ccccc12)c1cc2ccccc2o1,313.09825,[M-H]-,20.0,test,O=C(N/N=C/c1cccc2ccccc12)c1cc2ccccc2o1 +537086,O=C(N/N=C/c1cccc2ccccc12)c1cc2ccccc2o1,313.09825,[M-H]-,45.0,test,O=C(N/N=C/c1cccc2ccccc12)c1cc2ccccc2o1 +537087,O=C(N/N=C/c1cccc2ccccc12)c1cc2ccccc2o1,313.09825,[M-H]-,60.0,test,O=C(N/N=C/c1cccc2ccccc12)c1cc2ccccc2o1 +537088,O=C(N/N=C/c1cccc2ccccc12)c1cc2ccccc2o1,313.09825,[M-H]-,20.0,test,O=C(N/N=C/c1cccc2ccccc12)c1cc2ccccc2o1 +537089,O=C(N/N=C/c1cccc2ccccc12)c1cc2ccccc2o1,313.09825,[M-H]-,45.0,test,O=C(N/N=C/c1cccc2ccccc12)c1cc2ccccc2o1 +537090,O=C(N/N=C/c1cccc2ccccc12)c1cc2ccccc2o1,313.09825,[M-H]-,20.0,test,O=C(N/N=C/c1cccc2ccccc12)c1cc2ccccc2o1 +537091,O=C(N/N=C/c1cccc2ccccc12)c1cc2ccccc2o1,313.09825,[M-H]-,60.0,test,O=C(N/N=C/c1cccc2ccccc12)c1cc2ccccc2o1 +537092,O=C(N/N=C/c1cccc2ccccc12)c1cc2ccccc2o1,349.07493,[M+Cl]-,20.0,test,O=C(N/N=C/c1cccc2ccccc12)c1cc2ccccc2o1 +537093,O=C(N/N=C/c1cccc2ccccc12)c1cc2ccccc2o1,349.07493,[M+Cl]-,20.0,test,O=C(N/N=C/c1cccc2ccccc12)c1cc2ccccc2o1 +537094,O=C(N/N=C/c1cccc2ccccc12)c1cc2ccccc2o1,349.07493,[M+Cl]-,60.0,test,O=C(N/N=C/c1cccc2ccccc12)c1cc2ccccc2o1 +537095,O=C(Nc1ccccc1)c1ccc2noc(-c3ccccc3)c2c1,315.1128,[M+H]+,20.0,test,O=C(Nc1ccccc1)c1ccc2noc(-c3ccccc3)c2c1 +537096,O=C(Nc1ccccc1)c1ccc2noc(-c3ccccc3)c2c1,315.1128,[M+H]+,20.0,test,O=C(Nc1ccccc1)c1ccc2noc(-c3ccccc3)c2c1 +537097,O=C(Nc1ccccc1)c1ccc2noc(-c3ccccc3)c2c1,315.1128,[M+H]+,60.0,test,O=C(Nc1ccccc1)c1ccc2noc(-c3ccccc3)c2c1 +537098,O=C(Nc1ccccc1)c1ccc2noc(-c3ccccc3)c2c1,315.1128,[M+H]+,30.0,test,O=C(Nc1ccccc1)c1ccc2noc(-c3ccccc3)c2c1 +537099,O=C(Nc1ccccc1)c1ccc2noc(-c3ccccc3)c2c1,315.1128,[M+H]+,20.0,test,O=C(Nc1ccccc1)c1ccc2noc(-c3ccccc3)c2c1 +537100,O=C(Cn1cnc2ccccc2c1=O)c1ccc2ccccc2c1,315.1128,[M+H]+,20.0,test,O=C(Cn1cnc2ccccc2c1=O)c1ccc2ccccc2c1 +537101,O=C(Cn1cnc2ccccc2c1=O)c1ccc2ccccc2c1,315.1128,[M+H]+,20.0,test,O=C(Cn1cnc2ccccc2c1=O)c1ccc2ccccc2c1 +537102,O=C(Cn1cnc2ccccc2c1=O)c1ccc2ccccc2c1,315.1128,[M+H]+,45.0,test,O=C(Cn1cnc2ccccc2c1=O)c1ccc2ccccc2c1 +537103,O=C(Cn1cnc2ccccc2c1=O)c1ccc2ccccc2c1,315.1128,[M+H]+,60.0,test,O=C(Cn1cnc2ccccc2c1=O)c1ccc2ccccc2c1 +537104,O=C(Cn1cnc2ccccc2c1=O)c1ccc2ccccc2c1,315.1128,[M+H]+,20.0,test,O=C(Cn1cnc2ccccc2c1=O)c1ccc2ccccc2c1 +537105,O=C(Nc1ccc2nc(-c3ccccc3)oc2c1)c1ccccc1,315.1128,[M+H]+,20.0,test,O=C(Nc1ccc2nc(-c3ccccc3)oc2c1)c1ccccc1 +537106,O=C(Nc1ccc2nc(-c3ccccc3)oc2c1)c1ccccc1,315.1128,[M+H]+,20.0,test,O=C(Nc1ccc2nc(-c3ccccc3)oc2c1)c1ccccc1 +537107,O=C(Nc1ccc2nc(-c3ccccc3)oc2c1)c1ccccc1,315.1128,[M+H]+,60.0,test,O=C(Nc1ccc2nc(-c3ccccc3)oc2c1)c1ccccc1 +537108,O=C(Nc1ccc2nc(-c3ccccc3)oc2c1)c1ccccc1,315.1128,[M+H]+,20.0,test,O=C(Nc1ccc2nc(-c3ccccc3)oc2c1)c1ccccc1 +537109,O=C(Nc1ccc2nc(-c3ccccc3)oc2c1)c1ccccc1,315.1128,[M+H]+,60.0,test,O=C(Nc1ccc2nc(-c3ccccc3)oc2c1)c1ccccc1 +537110,O=C(Nc1ccc2nc(-c3ccccc3)oc2c1)c1ccccc1,315.1128,[M+H]+,20.0,test,O=C(Nc1ccc2nc(-c3ccccc3)oc2c1)c1ccccc1 +537111,O=C(Nc1ccccc1)c1ccc(-c2nc3ccccc3o2)cc1,315.1128,[M+H]+,20.0,test,O=C(Nc1ccccc1)c1ccc(-c2nc3ccccc3o2)cc1 +537112,O=C(Nc1ccccc1)c1ccc(-c2nc3ccccc3o2)cc1,315.1128,[M+H]+,20.0,test,O=C(Nc1ccccc1)c1ccc(-c2nc3ccccc3o2)cc1 +537113,O=C(Nc1ccccc1)c1ccc(-c2nc3ccccc3o2)cc1,315.1128,[M+H]+,45.0,test,O=C(Nc1ccccc1)c1ccc(-c2nc3ccccc3o2)cc1 +537114,O=C(Nc1ccccc1)c1ccc(-c2nc3ccccc3o2)cc1,315.1128,[M+H]+,60.0,test,O=C(Nc1ccccc1)c1ccc(-c2nc3ccccc3o2)cc1 +537115,O=C(Nc1ccccc1)c1ccc(-c2nc3ccccc3o2)cc1,315.1128,[M+H]+,20.0,test,O=C(Nc1ccccc1)c1ccc(-c2nc3ccccc3o2)cc1 +537116,O=C(N/N=C/c1cccc2ccccc12)c1cc2ccccc2o1,315.1128,[M+H]+,20.0,test,O=C(N/N=C/c1cccc2ccccc12)c1cc2ccccc2o1 +537117,O=C(N/N=C/c1cccc2ccccc12)c1cc2ccccc2o1,315.1128,[M+H]+,20.0,test,O=C(N/N=C/c1cccc2ccccc12)c1cc2ccccc2o1 +537118,O=C(N/N=C/c1cccc2ccccc12)c1cc2ccccc2o1,315.1128,[M+H]+,60.0,test,O=C(N/N=C/c1cccc2ccccc12)c1cc2ccccc2o1 +537119,O=C(N/N=C/c1cccc2ccccc12)c1cc2ccccc2o1,315.1128,[M+H]+,30.0,test,O=C(N/N=C/c1cccc2ccccc12)c1cc2ccccc2o1 +537120,O=C(N/N=C/c1cccc2ccccc12)c1cc2ccccc2o1,315.1128,[M+H]+,20.0,test,O=C(N/N=C/c1cccc2ccccc12)c1cc2ccccc2o1 +537121,O=C(N/N=C/c1cccc2ccccc12)c1cc2ccccc2o1,315.1128,[M+H]+,60.0,test,O=C(N/N=C/c1cccc2ccccc12)c1cc2ccccc2o1 +537122,O=C(N/N=C/c1cccc2ccccc12)c1cc2ccccc2o1,315.1128,[M+H]+,30.0,test,O=C(N/N=C/c1cccc2ccccc12)c1cc2ccccc2o1 +537123,O=C(N/N=C/c1cccc2ccccc12)c1cc2ccccc2o1,315.1128,[M+H]+,20.0,test,O=C(N/N=C/c1cccc2ccccc12)c1cc2ccccc2o1 +537124,O=C(Cc1ccccc1)Nc1ccc2c(c1)oc1ccccc12,300.103,[M-H]-,20.0,test,O=C(Cc1ccccc1)Nc1ccc2c(c1)oc1ccccc12 +537125,O=C(Cc1ccccc1)Nc1ccc2c(c1)oc1ccccc12,300.103,[M-H]-,20.0,test,O=C(Cc1ccccc1)Nc1ccc2c(c1)oc1ccccc12 +537126,O=C(Cc1ccccc1)Nc1ccc2c(c1)oc1ccccc12,300.103,[M-H]-,60.0,test,O=C(Cc1ccccc1)Nc1ccc2c(c1)oc1ccccc12 +537127,O=C(Cc1ccccc1)Nc1ccc2c(c1)oc1ccccc12,300.103,[M-H]-,30.0,test,O=C(Cc1ccccc1)Nc1ccc2c(c1)oc1ccccc12 +537128,O=C(Cc1ccccc1)Nc1ccc2c(c1)oc1ccccc12,300.103,[M-H]-,20.0,test,O=C(Cc1ccccc1)Nc1ccc2c(c1)oc1ccccc12 +537129,O=C(Cc1ccccc1)Nc1ccc2c(c1)oc1ccccc12,300.103,[M-H]-,20.0,test,O=C(Cc1ccccc1)Nc1ccc2c(c1)oc1ccccc12 +537130,O=C(Cc1ccccc1)Nc1ccc2c(c1)oc1ccccc12,300.103,[M-H]-,30.0,test,O=C(Cc1ccccc1)Nc1ccc2c(c1)oc1ccccc12 +537131,O=C(Cc1ccccc1)Nc1ccc2c(c1)oc1ccccc12,300.103,[M-H]-,60.0,test,O=C(Cc1ccccc1)Nc1ccc2c(c1)oc1ccccc12 +537132,O=C(Cc1ccccc1)Nc1ccc2c(c1)oc1ccccc12,346.10848,[M+FA]-,20.0,test,O=C(Cc1ccccc1)Nc1ccc2c(c1)oc1ccccc12 +537133,O=C(Cc1ccccc1)Nc1ccc2c(c1)oc1ccccc12,346.10848,[M+FA]-,20.0,test,O=C(Cc1ccccc1)Nc1ccc2c(c1)oc1ccccc12 +537134,O=C(Cc1ccccc1)Nc1ccc2c(c1)oc1ccccc12,346.10848,[M+FA]-,60.0,test,O=C(Cc1ccccc1)Nc1ccc2c(c1)oc1ccccc12 +537135,O=C(Cc1ccccc1)Nc1ccc2c(c1)oc1ccccc12,346.10848,[M+FA]-,30.0,test,O=C(Cc1ccccc1)Nc1ccc2c(c1)oc1ccccc12 +537136,O=C(Cc1ccccc1)Nc1ccc2c(c1)oc1ccccc12,346.10848,[M+FA]-,20.0,test,O=C(Cc1ccccc1)Nc1ccc2c(c1)oc1ccccc12 +537137,O=C(Cc1ccccc1)Nc1ccc2c(c1)oc1ccccc12,302.11755,[M+H]+,20.0,test,O=C(Cc1ccccc1)Nc1ccc2c(c1)oc1ccccc12 +537138,O=C(Cc1ccccc1)Nc1ccc2c(c1)oc1ccccc12,302.11755,[M+H]+,20.0,test,O=C(Cc1ccccc1)Nc1ccc2c(c1)oc1ccccc12 +537139,O=C(Cc1ccccc1)Nc1ccc2c(c1)oc1ccccc12,302.11755,[M+H]+,45.0,test,O=C(Cc1ccccc1)Nc1ccc2c(c1)oc1ccccc12 +537140,O=C(Cc1ccccc1)Nc1ccc2c(c1)oc1ccccc12,302.11755,[M+H]+,60.0,test,O=C(Cc1ccccc1)Nc1ccc2c(c1)oc1ccccc12 +537141,O=C(Cc1ccccc1)Nc1ccc2c(c1)oc1ccccc12,302.11755,[M+H]+,20.0,test,O=C(Cc1ccccc1)Nc1ccc2c(c1)oc1ccccc12 +537142,O=C(Cc1ccccc1)Nc1ccc2c(c1)oc1ccccc12,302.11755,[M+H]+,60.0,test,O=C(Cc1ccccc1)Nc1ccc2c(c1)oc1ccccc12 +537143,O=C(Cc1ccccc1)Nc1ccc2c(c1)oc1ccccc12,302.11755,[M+H]+,45.0,test,O=C(Cc1ccccc1)Nc1ccc2c(c1)oc1ccccc12 +537144,O=C(Cc1ccccc1)Nc1ccc2c(c1)oc1ccccc12,302.11755,[M+H]+,20.0,test,O=C(Cc1ccccc1)Nc1ccc2c(c1)oc1ccccc12 +537145,CN1Cc2c(ccc3c2OCO3)-c2ccc3cc4c(cc3c21)OCO4,334.10738,[M+H]+,20.0,test,CN1Cc2c(ccc3c2OCO3)-c2ccc3cc4c(cc3c21)OCO4 +537146,CN1Cc2c(ccc3c2OCO3)-c2ccc3cc4c(cc3c21)OCO4,334.10738,[M+H]+,20.0,test,CN1Cc2c(ccc3c2OCO3)-c2ccc3cc4c(cc3c21)OCO4 +537147,CN1Cc2c(ccc3c2OCO3)-c2ccc3cc4c(cc3c21)OCO4,334.10738,[M+H]+,45.0,test,CN1Cc2c(ccc3c2OCO3)-c2ccc3cc4c(cc3c21)OCO4 +537148,CN1Cc2c(ccc3c2OCO3)-c2ccc3cc4c(cc3c21)OCO4,334.10738,[M+H]+,60.0,test,CN1Cc2c(ccc3c2OCO3)-c2ccc3cc4c(cc3c21)OCO4 +537149,CN1Cc2c(ccc3c2OCO3)-c2ccc3cc4c(cc3c21)OCO4,334.10738,[M+H]+,20.0,test,CN1Cc2c(ccc3c2OCO3)-c2ccc3cc4c(cc3c21)OCO4 +537150,CN1Cc2c(ccc3c2OCO3)-c2ccc3cc4c(cc3c21)OCO4,334.10738,[M+H]+,20.0,test,CN1Cc2c(ccc3c2OCO3)-c2ccc3cc4c(cc3c21)OCO4 +537151,CN1Cc2c(ccc3c2OCO3)-c2ccc3cc4c(cc3c21)OCO4,334.10738,[M+H]+,45.0,test,CN1Cc2c(ccc3c2OCO3)-c2ccc3cc4c(cc3c21)OCO4 +537152,CN1Cc2c(ccc3c2OCO3)-c2ccc3cc4c(cc3c21)OCO4,334.10738,[M+H]+,60.0,test,CN1Cc2c(ccc3c2OCO3)-c2ccc3cc4c(cc3c21)OCO4 +537153,CCOC(=O)C1=NNC2(c3ccccc3)C(=O)N(c3cc(Br)ccc3)C(=O)C12,440.02514,[M-H]-,20.0,test,CCOC(=O)C1=NNC2(c3ccccc3)C(=O)N(c3cccc(Br)c3)C(=O)C12 +537154,CCOC(=O)C1=NNC2(c3ccccc3)C(=O)N(c3cc(Br)ccc3)C(=O)C12,440.02514,[M-H]-,20.0,test,CCOC(=O)C1=NNC2(c3ccccc3)C(=O)N(c3cccc(Br)c3)C(=O)C12 +537155,CCOC(=O)C1=NNC2(c3ccccc3)C(=O)N(c3cc(Br)ccc3)C(=O)C12,440.02514,[M-H]-,60.0,test,CCOC(=O)C1=NNC2(c3ccccc3)C(=O)N(c3cccc(Br)c3)C(=O)C12 +537156,CCOC(=O)C1=NNC2(c3ccccc3)C(=O)N(c3cc(Br)ccc3)C(=O)C12,440.02514,[M-H]-,15.0,test,CCOC(=O)C1=NNC2(c3ccccc3)C(=O)N(c3cccc(Br)c3)C(=O)C12 +537157,CCOC(=O)C1=NNC2(c3ccccc3)C(=O)N(c3cc(Br)ccc3)C(=O)C12,440.02514,[M-H]-,20.0,test,CCOC(=O)C1=NNC2(c3ccccc3)C(=O)N(c3cccc(Br)c3)C(=O)C12 +537158,CO/N=C/NC(=O)c1c(C)cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1,472.0448,[M-H]-,20.0,test,CO/N=C/NC(=O)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1C +537159,CO/N=C/NC(=O)c1c(C)cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1,472.0448,[M-H]-,20.0,test,CO/N=C/NC(=O)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1C +537160,CO/N=C/NC(=O)c1c(C)cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1,472.0448,[M-H]-,60.0,test,CO/N=C/NC(=O)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1C +537161,CO/N=C/NC(=O)c1c(C)cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1,472.0448,[M-H]-,30.0,test,CO/N=C/NC(=O)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1C +537162,CO/N=C/NC(=O)c1c(C)cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1,472.0448,[M-H]-,20.0,test,CO/N=C/NC(=O)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1C +537163,CC(=O)c1ccc(NC(=O)C(F)(F)C(F)(F)C(=O)Nc2ccc(C(C)=O)cc2)cc1,423.09734,[M-H]-,20.0,test,CC(=O)c1ccc(NC(=O)C(F)(F)C(F)(F)C(=O)Nc2ccc(C(C)=O)cc2)cc1 +537164,CC(=O)c1ccc(NC(=O)C(F)(F)C(F)(F)C(=O)Nc2ccc(C(C)=O)cc2)cc1,423.09734,[M-H]-,20.0,test,CC(=O)c1ccc(NC(=O)C(F)(F)C(F)(F)C(=O)Nc2ccc(C(C)=O)cc2)cc1 +537165,CC(=O)c1ccc(NC(=O)C(F)(F)C(F)(F)C(=O)Nc2ccc(C(C)=O)cc2)cc1,423.09734,[M-H]-,60.0,test,CC(=O)c1ccc(NC(=O)C(F)(F)C(F)(F)C(=O)Nc2ccc(C(C)=O)cc2)cc1 +537166,CC(=O)c1ccc(NC(=O)C(F)(F)C(F)(F)C(=O)Nc2ccc(C(C)=O)cc2)cc1,423.09734,[M-H]-,30.0,test,CC(=O)c1ccc(NC(=O)C(F)(F)C(F)(F)C(=O)Nc2ccc(C(C)=O)cc2)cc1 +537167,CC(=O)c1ccc(NC(=O)C(F)(F)C(F)(F)C(=O)Nc2ccc(C(C)=O)cc2)cc1,423.09734,[M-H]-,20.0,test,CC(=O)c1ccc(NC(=O)C(F)(F)C(F)(F)C(=O)Nc2ccc(C(C)=O)cc2)cc1 +537168,CC(=O)c1ccc(NC(=O)C(F)(F)C(F)(F)C(=O)Nc2ccc(C(C)=O)cc2)cc1,423.09734,[M-H]-,60.0,test,CC(=O)c1ccc(NC(=O)C(F)(F)C(F)(F)C(=O)Nc2ccc(C(C)=O)cc2)cc1 +537169,CC(=O)c1ccc(NC(=O)C(F)(F)C(F)(F)C(=O)Nc2ccc(C(C)=O)cc2)cc1,423.09734,[M-H]-,30.0,test,CC(=O)c1ccc(NC(=O)C(F)(F)C(F)(F)C(=O)Nc2ccc(C(C)=O)cc2)cc1 +537170,CC(=O)c1ccc(NC(=O)C(F)(F)C(F)(F)C(=O)Nc2ccc(C(C)=O)cc2)cc1,423.09734,[M-H]-,20.0,test,CC(=O)c1ccc(NC(=O)C(F)(F)C(F)(F)C(=O)Nc2ccc(C(C)=O)cc2)cc1 +537171,Cc1ccc(CSc2nc3cc(-c4ccc(F)cc4)sc3c(=O)n2N)cc1,398.07916,[M+H]+,20.0,test,Cc1ccc(CSc2nc3cc(-c4ccc(F)cc4)sc3c(=O)n2N)cc1 +537172,Cc1ccc(CSc2nc3cc(-c4ccc(F)cc4)sc3c(=O)n2N)cc1,398.07916,[M+H]+,20.0,test,Cc1ccc(CSc2nc3cc(-c4ccc(F)cc4)sc3c(=O)n2N)cc1 +537173,Cc1ccc(CSc2nc3cc(-c4ccc(F)cc4)sc3c(=O)n2N)cc1,398.07916,[M+H]+,60.0,test,Cc1ccc(CSc2nc3cc(-c4ccc(F)cc4)sc3c(=O)n2N)cc1 +537174,Cc1ccc(CSc2nc3cc(-c4ccc(F)cc4)sc3c(=O)n2N)cc1,398.07916,[M+H]+,15.0,test,Cc1ccc(CSc2nc3cc(-c4ccc(F)cc4)sc3c(=O)n2N)cc1 +537175,Cc1ccc(CSc2nc3cc(-c4ccc(F)cc4)sc3c(=O)n2N)cc1,398.07916,[M+H]+,20.0,test,Cc1ccc(CSc2nc3cc(-c4ccc(F)cc4)sc3c(=O)n2N)cc1 +537176,CC(=O)Oc1ccc(Cn2cnc3cc4ccccc4cc32)cc1,317.12845,[M+H]+,20.0,test,CC(=O)Oc1ccc(Cn2cnc3cc4ccccc4cc32)cc1 +537177,CC(=O)Oc1ccc(Cn2cnc3cc4ccccc4cc32)cc1,317.12845,[M+H]+,20.0,test,CC(=O)Oc1ccc(Cn2cnc3cc4ccccc4cc32)cc1 +537178,CC(=O)Oc1ccc(Cn2cnc3cc4ccccc4cc32)cc1,317.12845,[M+H]+,60.0,test,CC(=O)Oc1ccc(Cn2cnc3cc4ccccc4cc32)cc1 +537179,CC(=O)Oc1ccc(Cn2cnc3cc4ccccc4cc32)cc1,317.12845,[M+H]+,20.0,test,CC(=O)Oc1ccc(Cn2cnc3cc4ccccc4cc32)cc1 +537180,CC(=O)Oc1ccc(Cn2cnc3cc4ccccc4cc32)cc1,317.12845,[M+H]+,45.0,test,CC(=O)Oc1ccc(Cn2cnc3cc4ccccc4cc32)cc1 +537181,CC(=O)Oc1ccc(Cn2cnc3cc4ccccc4cc32)cc1,317.12845,[M+H]+,60.0,test,CC(=O)Oc1ccc(Cn2cnc3cc4ccccc4cc32)cc1 +537182,CC(=O)Oc1ccc(Cn2cnc3cc4ccccc4cc32)cc1,317.12845,[M+H]+,20.0,test,CC(=O)Oc1ccc(Cn2cnc3cc4ccccc4cc32)cc1 +537183,CC(=O)Oc1ccc(Cn2cnc3cc4ccccc4cc32)cc1,317.12845,[M+H]+,45.0,test,CC(=O)Oc1ccc(Cn2cnc3cc4ccccc4cc32)cc1 +537184,O=C(NCc1cccnc1)c1ccccc1C(=O)c1ccccc1,315.1139,[M-H]-,20.0,test,O=C(NCc1cccnc1)c1ccccc1C(=O)c1ccccc1 +537185,O=C(NCc1cccnc1)c1ccccc1C(=O)c1ccccc1,315.1139,[M-H]-,20.0,test,O=C(NCc1cccnc1)c1ccccc1C(=O)c1ccccc1 +537186,O=C(NCc1cccnc1)c1ccccc1C(=O)c1ccccc1,315.1139,[M-H]-,30.0,test,O=C(NCc1cccnc1)c1ccccc1C(=O)c1ccccc1 +537187,O=C(NCc1cccnc1)c1ccccc1C(=O)c1ccccc1,315.1139,[M-H]-,20.0,test,O=C(NCc1cccnc1)c1ccccc1C(=O)c1ccccc1 +537188,Cc1c(C#N)c(O)c(Cc2ccccc2)c(=O)n1-c1ccccc1,315.1139,[M-H]-,20.0,test,Cc1c(C#N)c(O)c(Cc2ccccc2)c(=O)n1-c1ccccc1 +537189,Cc1c(C#N)c(O)c(Cc2ccccc2)c(=O)n1-c1ccccc1,315.1139,[M-H]-,20.0,test,Cc1c(C#N)c(O)c(Cc2ccccc2)c(=O)n1-c1ccccc1 +537190,Cc1c(C#N)c(O)c(Cc2ccccc2)c(=O)n1-c1ccccc1,315.1139,[M-H]-,45.0,test,Cc1c(C#N)c(O)c(Cc2ccccc2)c(=O)n1-c1ccccc1 +537191,Cc1c(C#N)c(O)c(Cc2ccccc2)c(=O)n1-c1ccccc1,315.1139,[M-H]-,60.0,test,Cc1c(C#N)c(O)c(Cc2ccccc2)c(=O)n1-c1ccccc1 +537192,Cc1c(C#N)c(O)c(Cc2ccccc2)c(=O)n1-c1ccccc1,315.1139,[M-H]-,20.0,test,Cc1c(C#N)c(O)c(Cc2ccccc2)c(=O)n1-c1ccccc1 +537193,Cc1c(C#N)c(O)c(Cc2ccccc2)c(=O)n1-c1ccccc1,315.1139,[M-H]-,20.0,test,Cc1c(C#N)c(O)c(Cc2ccccc2)c(=O)n1-c1ccccc1 +537194,Cc1c(C#N)c(O)c(Cc2ccccc2)c(=O)n1-c1ccccc1,315.1139,[M-H]-,45.0,test,Cc1c(C#N)c(O)c(Cc2ccccc2)c(=O)n1-c1ccccc1 +537195,Cc1c(C#N)c(O)c(Cc2ccccc2)c(=O)n1-c1ccccc1,315.1139,[M-H]-,60.0,test,Cc1c(C#N)c(O)c(Cc2ccccc2)c(=O)n1-c1ccccc1 +537196,Cc1ccc2onc(CC(=O)Nc3ccc4ccccc4c3)c2c1,315.1139,[M-H]-,20.0,test,Cc1ccc2onc(CC(=O)Nc3ccc4ccccc4c3)c2c1 +537197,Cc1ccc2onc(CC(=O)Nc3ccc4ccccc4c3)c2c1,315.1139,[M-H]-,20.0,test,Cc1ccc2onc(CC(=O)Nc3ccc4ccccc4c3)c2c1 +537198,Cc1ccc2onc(CC(=O)Nc3ccc4ccccc4c3)c2c1,315.1139,[M-H]-,45.0,test,Cc1ccc2onc(CC(=O)Nc3ccc4ccccc4c3)c2c1 +537199,Cc1ccc2onc(CC(=O)Nc3ccc4ccccc4c3)c2c1,315.1139,[M-H]-,60.0,test,Cc1ccc2onc(CC(=O)Nc3ccc4ccccc4c3)c2c1 +537200,Cc1ccc2onc(CC(=O)Nc3ccc4ccccc4c3)c2c1,315.1139,[M-H]-,20.0,test,Cc1ccc2onc(CC(=O)Nc3ccc4ccccc4c3)c2c1 +537201,Cc1ccc2onc(CC(=O)Nc3ccc4ccccc4c3)c2c1,315.1139,[M-H]-,20.0,test,Cc1ccc2onc(CC(=O)Nc3ccc4ccccc4c3)c2c1 +537202,Cc1ccc2onc(CC(=O)Nc3ccc4ccccc4c3)c2c1,315.1139,[M-H]-,45.0,test,Cc1ccc2onc(CC(=O)Nc3ccc4ccccc4c3)c2c1 +537203,Cc1ccc2onc(CC(=O)Nc3ccc4ccccc4c3)c2c1,315.1139,[M-H]-,60.0,test,Cc1ccc2onc(CC(=O)Nc3ccc4ccccc4c3)c2c1 +537204,Cc1ccc2onc(CC(=O)Nc3ccc4ccccc4c3)c2c1,351.09058,[M+Cl]-,20.0,test,Cc1ccc2onc(CC(=O)Nc3ccc4ccccc4c3)c2c1 +537205,Cc1ccc2onc(CC(=O)Nc3ccc4ccccc4c3)c2c1,351.09058,[M+Cl]-,20.0,test,Cc1ccc2onc(CC(=O)Nc3ccc4ccccc4c3)c2c1 +537206,Cc1ccc2onc(CC(=O)Nc3ccc4ccccc4c3)c2c1,361.11938,[M+FA]-,20.0,test,Cc1ccc2onc(CC(=O)Nc3ccc4ccccc4c3)c2c1 +537207,Cc1ccc2onc(CC(=O)Nc3ccc4ccccc4c3)c2c1,361.11938,[M+FA]-,20.0,test,Cc1ccc2onc(CC(=O)Nc3ccc4ccccc4c3)c2c1 +537208,Cc1ccc2onc(CC(=O)Nc3ccc4ccccc4c3)c2c1,361.11938,[M+FA]-,60.0,test,Cc1ccc2onc(CC(=O)Nc3ccc4ccccc4c3)c2c1 +537209,Cc1ccc2onc(CC(=O)Nc3ccc4ccccc4c3)c2c1,361.11938,[M+FA]-,15.0,test,Cc1ccc2onc(CC(=O)Nc3ccc4ccccc4c3)c2c1 +537210,Cc1ccc2onc(CC(=O)Nc3ccc4ccccc4c3)c2c1,361.11938,[M+FA]-,20.0,test,Cc1ccc2onc(CC(=O)Nc3ccc4ccccc4c3)c2c1 +537211,Cc1cccc(C(=O)Nc2ccc(C(=O)c3ccncc3)cc2)c1,315.1139,[M-H]-,20.0,test,Cc1cccc(C(=O)Nc2ccc(C(=O)c3ccncc3)cc2)c1 +537212,Cc1cccc(C(=O)Nc2ccc(C(=O)c3ccncc3)cc2)c1,315.1139,[M-H]-,20.0,test,Cc1cccc(C(=O)Nc2ccc(C(=O)c3ccncc3)cc2)c1 +537213,Cc1cccc(C(=O)Nc2ccc(C(=O)c3ccncc3)cc2)c1,315.1139,[M-H]-,60.0,test,Cc1cccc(C(=O)Nc2ccc(C(=O)c3ccncc3)cc2)c1 +537214,Cc1cccc(C(=O)Nc2ccc(C(=O)c3ccncc3)cc2)c1,315.1139,[M-H]-,20.0,test,Cc1cccc(C(=O)Nc2ccc(C(=O)c3ccncc3)cc2)c1 +537215,Cc1cccc(C(=O)Nc2ccc(C(=O)c3ccncc3)cc2)c1,315.1139,[M-H]-,20.0,test,Cc1cccc(C(=O)Nc2ccc(C(=O)c3ccncc3)cc2)c1 +537216,Cc1cccc(C(=O)Nc2ccc(C(=O)c3ccncc3)cc2)c1,315.1139,[M-H]-,60.0,test,Cc1cccc(C(=O)Nc2ccc(C(=O)c3ccncc3)cc2)c1 +537217,Cc1c(C#N)c(O)c(Cc2ccccc2)c(=O)n1-c1ccccc1,317.12845,[M+H]+,20.0,test,Cc1c(C#N)c(O)c(Cc2ccccc2)c(=O)n1-c1ccccc1 +537218,Cc1c(C#N)c(O)c(Cc2ccccc2)c(=O)n1-c1ccccc1,317.12845,[M+H]+,20.0,test,Cc1c(C#N)c(O)c(Cc2ccccc2)c(=O)n1-c1ccccc1 +537219,Cc1c(C#N)c(O)c(Cc2ccccc2)c(=O)n1-c1ccccc1,317.12845,[M+H]+,60.0,test,Cc1c(C#N)c(O)c(Cc2ccccc2)c(=O)n1-c1ccccc1 +537220,Cc1c(C#N)c(O)c(Cc2ccccc2)c(=O)n1-c1ccccc1,317.12845,[M+H]+,30.0,test,Cc1c(C#N)c(O)c(Cc2ccccc2)c(=O)n1-c1ccccc1 +537221,Cc1c(C#N)c(O)c(Cc2ccccc2)c(=O)n1-c1ccccc1,317.12845,[M+H]+,20.0,test,Cc1c(C#N)c(O)c(Cc2ccccc2)c(=O)n1-c1ccccc1 +537222,Cc1c(C#N)c(O)c(Cc2ccccc2)c(=O)n1-c1ccccc1,317.12845,[M+H]+,30.0,test,Cc1c(C#N)c(O)c(Cc2ccccc2)c(=O)n1-c1ccccc1 +537223,Cc1c(C#N)c(O)c(Cc2ccccc2)c(=O)n1-c1ccccc1,317.12845,[M+H]+,60.0,test,Cc1c(C#N)c(O)c(Cc2ccccc2)c(=O)n1-c1ccccc1 +537224,Cc1c(C#N)c(O)c(Cc2ccccc2)c(=O)n1-c1ccccc1,317.12845,[M+H]+,20.0,test,Cc1c(C#N)c(O)c(Cc2ccccc2)c(=O)n1-c1ccccc1 +537225,Cc1cccc(C(=O)Nc2ccc(C(=O)c3ccncc3)cc2)c1,317.12845,[M+H]+,20.0,test,Cc1cccc(C(=O)Nc2ccc(C(=O)c3ccncc3)cc2)c1 +537226,Cc1cccc(C(=O)Nc2ccc(C(=O)c3ccncc3)cc2)c1,317.12845,[M+H]+,20.0,test,Cc1cccc(C(=O)Nc2ccc(C(=O)c3ccncc3)cc2)c1 +537227,Cc1cccc(C(=O)Nc2ccc(C(=O)c3ccncc3)cc2)c1,317.12845,[M+H]+,60.0,test,Cc1cccc(C(=O)Nc2ccc(C(=O)c3ccncc3)cc2)c1 +537228,Cc1cccc(C(=O)Nc2ccc(C(=O)c3ccncc3)cc2)c1,317.12845,[M+H]+,20.0,test,Cc1cccc(C(=O)Nc2ccc(C(=O)c3ccncc3)cc2)c1 +537229,Cc1cccc(C(=O)Nc2ccc(C(=O)c3ccncc3)cc2)c1,317.12845,[M+H]+,60.0,test,Cc1cccc(C(=O)Nc2ccc(C(=O)c3ccncc3)cc2)c1 +537230,Cc1cccc(C(=O)Nc2ccc(C(=O)c3ccncc3)cc2)c1,317.12845,[M+H]+,20.0,test,Cc1cccc(C(=O)Nc2ccc(C(=O)c3ccncc3)cc2)c1 +537231,CC(=O)Oc1ccc(Cn2cnc3cc4ccccc4cc32)cc1,317.12845,[M+H]+,20.0,test,CC(=O)Oc1ccc(Cn2cnc3cc4ccccc4cc32)cc1 +537232,CC(=O)Oc1ccc(Cn2cnc3cc4ccccc4cc32)cc1,317.12845,[M+H]+,20.0,test,CC(=O)Oc1ccc(Cn2cnc3cc4ccccc4cc32)cc1 +537233,CC(=O)Oc1ccc(Cn2cnc3cc4ccccc4cc32)cc1,317.12845,[M+H]+,30.0,test,CC(=O)Oc1ccc(Cn2cnc3cc4ccccc4cc32)cc1 +537234,CC(=O)Oc1ccc(Cn2cnc3cc4ccccc4cc32)cc1,317.12845,[M+H]+,60.0,test,CC(=O)Oc1ccc(Cn2cnc3cc4ccccc4cc32)cc1 +537235,CC(=O)Oc1ccc(Cn2cnc3cc4ccccc4cc32)cc1,317.12845,[M+H]+,20.0,test,CC(=O)Oc1ccc(Cn2cnc3cc4ccccc4cc32)cc1 +537236,CC(=O)Oc1ccc(Cn2cnc3cc4ccccc4cc32)cc1,317.12845,[M+H]+,45.0,test,CC(=O)Oc1ccc(Cn2cnc3cc4ccccc4cc32)cc1 +537237,CC(=O)Oc1ccc(Cn2cnc3cc4ccccc4cc32)cc1,317.12845,[M+H]+,60.0,test,CC(=O)Oc1ccc(Cn2cnc3cc4ccccc4cc32)cc1 +537238,CC(=O)Oc1ccc(Cn2cnc3cc4ccccc4cc32)cc1,317.12845,[M+H]+,20.0,test,CC(=O)Oc1ccc(Cn2cnc3cc4ccccc4cc32)cc1 +537239,O=C(NCc1cccnc1)c1ccccc1C(=O)c1ccccc1,317.12845,[M+H]+,20.0,test,O=C(NCc1cccnc1)c1ccccc1C(=O)c1ccccc1 +537240,O=C(NCc1cccnc1)c1ccccc1C(=O)c1ccccc1,317.12845,[M+H]+,20.0,test,O=C(NCc1cccnc1)c1ccccc1C(=O)c1ccccc1 +537241,O=C(NCc1cccnc1)c1ccccc1C(=O)c1ccccc1,317.12845,[M+H]+,45.0,test,O=C(NCc1cccnc1)c1ccccc1C(=O)c1ccccc1 +537242,O=C(NCc1cccnc1)c1ccccc1C(=O)c1ccccc1,317.12845,[M+H]+,60.0,test,O=C(NCc1cccnc1)c1ccccc1C(=O)c1ccccc1 +537243,O=C(NCc1cccnc1)c1ccccc1C(=O)c1ccccc1,317.12845,[M+H]+,20.0,test,O=C(NCc1cccnc1)c1ccccc1C(=O)c1ccccc1 +537244,O=C(NCc1cccnc1)c1ccccc1C(=O)c1ccccc1,317.12845,[M+H]+,45.0,test,O=C(NCc1cccnc1)c1ccccc1C(=O)c1ccccc1 +537245,O=C(NCc1cccnc1)c1ccccc1C(=O)c1ccccc1,317.12845,[M+H]+,60.0,test,O=C(NCc1cccnc1)c1ccccc1C(=O)c1ccccc1 +537246,O=C(NCc1cccnc1)c1ccccc1C(=O)c1ccccc1,317.12845,[M+H]+,20.0,test,O=C(NCc1cccnc1)c1ccccc1C(=O)c1ccccc1 +537247,Cc1ccc2onc(CC(=O)Nc3ccc4ccccc4c3)c2c1,317.12845,[M+H]+,20.0,test,Cc1ccc2onc(CC(=O)Nc3ccc4ccccc4c3)c2c1 +537248,Cc1ccc2onc(CC(=O)Nc3ccc4ccccc4c3)c2c1,317.12845,[M+H]+,20.0,test,Cc1ccc2onc(CC(=O)Nc3ccc4ccccc4c3)c2c1 +537249,Cc1ccc2onc(CC(=O)Nc3ccc4ccccc4c3)c2c1,317.12845,[M+H]+,60.0,test,Cc1ccc2onc(CC(=O)Nc3ccc4ccccc4c3)c2c1 +537250,Cc1ccc2onc(CC(=O)Nc3ccc4ccccc4c3)c2c1,317.12845,[M+H]+,30.0,test,Cc1ccc2onc(CC(=O)Nc3ccc4ccccc4c3)c2c1 +537251,Cc1ccc2onc(CC(=O)Nc3ccc4ccccc4c3)c2c1,317.12845,[M+H]+,20.0,test,Cc1ccc2onc(CC(=O)Nc3ccc4ccccc4c3)c2c1 +537252,Cc1ccc2onc(CC(=O)Nc3ccc4ccccc4c3)c2c1,317.12845,[M+H]+,60.0,test,Cc1ccc2onc(CC(=O)Nc3ccc4ccccc4c3)c2c1 +537253,Cc1ccc2onc(CC(=O)Nc3ccc4ccccc4c3)c2c1,317.12845,[M+H]+,30.0,test,Cc1ccc2onc(CC(=O)Nc3ccc4ccccc4c3)c2c1 +537254,Cc1ccc2onc(CC(=O)Nc3ccc4ccccc4c3)c2c1,317.12845,[M+H]+,20.0,test,Cc1ccc2onc(CC(=O)Nc3ccc4ccccc4c3)c2c1 +537255,Cc1ccc(-n2c(-c3ccco3)nc3ccccc3c2=O)c(C)c1,317.12845,[M+H]+,20.0,test,Cc1ccc(-n2c(-c3ccco3)nc3ccccc3c2=O)c(C)c1 +537256,Cc1ccc(-n2c(-c3ccco3)nc3ccccc3c2=O)c(C)c1,317.12845,[M+H]+,20.0,test,Cc1ccc(-n2c(-c3ccco3)nc3ccccc3c2=O)c(C)c1 +537257,Cc1ccc(-n2c(-c3ccco3)nc3ccccc3c2=O)c(C)c1,317.12845,[M+H]+,60.0,test,Cc1ccc(-n2c(-c3ccco3)nc3ccccc3c2=O)c(C)c1 +537258,Cc1ccc(-n2c(-c3ccco3)nc3ccccc3c2=O)c(C)c1,317.12845,[M+H]+,20.0,test,Cc1ccc(-n2c(-c3ccco3)nc3ccccc3c2=O)c(C)c1 +537259,Cc1ccc(-n2c(-c3ccco3)nc3ccccc3c2=O)c(C)c1,317.12845,[M+H]+,60.0,test,Cc1ccc(-n2c(-c3ccco3)nc3ccccc3c2=O)c(C)c1 +537260,Cc1ccc(-n2c(-c3ccco3)nc3ccccc3c2=O)c(C)c1,317.12845,[M+H]+,20.0,test,Cc1ccc(-n2c(-c3ccco3)nc3ccccc3c2=O)c(C)c1 +537261,Oc1c(-c2c(-c3ccco3)[nH]nc2)cc(OCc2ccccc2)cc1,333.12337,[M+H]+,20.0,test,Oc1ccc(OCc2ccccc2)cc1-c1cn[nH]c1-c1ccco1 +537262,Oc1c(-c2c(-c3ccco3)[nH]nc2)cc(OCc2ccccc2)cc1,333.12337,[M+H]+,20.0,test,Oc1ccc(OCc2ccccc2)cc1-c1cn[nH]c1-c1ccco1 +537263,Oc1c(-c2c(-c3ccco3)[nH]nc2)cc(OCc2ccccc2)cc1,333.12337,[M+H]+,60.0,test,Oc1ccc(OCc2ccccc2)cc1-c1cn[nH]c1-c1ccco1 +537264,Oc1c(-c2c(-c3ccco3)[nH]nc2)cc(OCc2ccccc2)cc1,333.12337,[M+H]+,20.0,test,Oc1ccc(OCc2ccccc2)cc1-c1cn[nH]c1-c1ccco1 +537265,Oc1c(-c2c(-c3ccco3)[nH]nc2)cc(OCc2ccccc2)cc1,333.12337,[M+H]+,45.0,test,Oc1ccc(OCc2ccccc2)cc1-c1cn[nH]c1-c1ccco1 +537266,NNC(=O)CSc1nc2c(c(-c3ccccc3)cs2)c(=O)n1-c1ccccc1,409.07874,[M+H]+,20.0,test,NNC(=O)CSc1nc2scc(-c3ccccc3)c2c(=O)n1-c1ccccc1 +537267,NNC(=O)CSc1nc2c(c(-c3ccccc3)cs2)c(=O)n1-c1ccccc1,409.07874,[M+H]+,20.0,test,NNC(=O)CSc1nc2scc(-c3ccccc3)c2c(=O)n1-c1ccccc1 +537268,NNC(=O)CSc1nc2c(c(-c3ccccc3)cs2)c(=O)n1-c1ccccc1,409.07874,[M+H]+,60.0,test,NNC(=O)CSc1nc2scc(-c3ccccc3)c2c(=O)n1-c1ccccc1 +537269,NNC(=O)CSc1nc2c(c(-c3ccccc3)cs2)c(=O)n1-c1ccccc1,409.07874,[M+H]+,15.0,test,NNC(=O)CSc1nc2scc(-c3ccccc3)c2c(=O)n1-c1ccccc1 +537270,NNC(=O)CSc1nc2c(c(-c3ccccc3)cs2)c(=O)n1-c1ccccc1,409.07874,[M+H]+,20.0,test,NNC(=O)CSc1nc2scc(-c3ccccc3)c2c(=O)n1-c1ccccc1 +537271,NNC(=O)CSc1nc2c(c(-c3ccccc3)cs2)c(=O)n1-c1ccccc1,409.07874,[M+H]+,60.0,test,NNC(=O)CSc1nc2scc(-c3ccccc3)c2c(=O)n1-c1ccccc1 +537272,NNC(=O)CSc1nc2c(c(-c3ccccc3)cs2)c(=O)n1-c1ccccc1,409.07874,[M+H]+,15.0,test,NNC(=O)CSc1nc2scc(-c3ccccc3)c2c(=O)n1-c1ccccc1 +537273,NNC(=O)CSc1nc2c(c(-c3ccccc3)cs2)c(=O)n1-c1ccccc1,409.07874,[M+H]+,20.0,test,NNC(=O)CSc1nc2scc(-c3ccccc3)c2c(=O)n1-c1ccccc1 +537274,Cn1cc(-c2nn3c(Cc4cc5c(cc4)nccc5)cnc3cc2)cn1,341.15092,[M+H]+,20.0,test,Cn1cc(-c2ccc3ncc(Cc4ccc5ncccc5c4)n3n2)cn1 +537275,Cn1cc(-c2nn3c(Cc4cc5c(cc4)nccc5)cnc3cc2)cn1,341.15092,[M+H]+,20.0,test,Cn1cc(-c2ccc3ncc(Cc4ccc5ncccc5c4)n3n2)cn1 +537276,Cn1cc(-c2nn3c(Cc4cc5c(cc4)nccc5)cnc3cc2)cn1,341.15092,[M+H]+,60.0,test,Cn1cc(-c2ccc3ncc(Cc4ccc5ncccc5c4)n3n2)cn1 +537277,Cn1cc(-c2nn3c(Cc4cc5c(cc4)nccc5)cnc3cc2)cn1,341.15092,[M+H]+,20.0,test,Cn1cc(-c2ccc3ncc(Cc4ccc5ncccc5c4)n3n2)cn1 +537278,Cn1cc(-c2nn3c(Cc4cc5c(cc4)nccc5)cnc3cc2)cn1,341.15092,[M+H]+,60.0,test,Cn1cc(-c2ccc3ncc(Cc4ccc5ncccc5c4)n3n2)cn1 +537279,Cn1cc(-c2nn3c(Cc4cc5c(cc4)nccc5)cnc3cc2)cn1,341.15092,[M+H]+,20.0,test,Cn1cc(-c2ccc3ncc(Cc4ccc5ncccc5c4)n3n2)cn1 +537280,c1ccc(-c2ccnc3nc(CCc4c[nH]c5ccccc45)nn23)nc1,341.15092,[M+H]+,20.0,test,c1ccc(-c2ccnc3nc(CCc4c[nH]c5ccccc45)nn23)nc1 +537281,c1ccc(-c2ccnc3nc(CCc4c[nH]c5ccccc45)nn23)nc1,341.15092,[M+H]+,20.0,test,c1ccc(-c2ccnc3nc(CCc4c[nH]c5ccccc45)nn23)nc1 +537282,c1ccc(-c2ccnc3nc(CCc4c[nH]c5ccccc45)nn23)nc1,341.15092,[M+H]+,45.0,test,c1ccc(-c2ccnc3nc(CCc4c[nH]c5ccccc45)nn23)nc1 +537283,c1ccc(-c2ccnc3nc(CCc4c[nH]c5ccccc45)nn23)nc1,341.15092,[M+H]+,60.0,test,c1ccc(-c2ccnc3nc(CCc4c[nH]c5ccccc45)nn23)nc1 +537284,c1ccc(-c2ccnc3nc(CCc4c[nH]c5ccccc45)nn23)nc1,341.15092,[M+H]+,20.0,test,c1ccc(-c2ccnc3nc(CCc4c[nH]c5ccccc45)nn23)nc1 +537285,c1ccc(-c2ccnc3nc(CCc4c[nH]c5ccccc45)nn23)nc1,341.15092,[M+H]+,60.0,test,c1ccc(-c2ccnc3nc(CCc4c[nH]c5ccccc45)nn23)nc1 +537286,c1ccc(-c2ccnc3nc(CCc4c[nH]c5ccccc45)nn23)nc1,341.15092,[M+H]+,45.0,test,c1ccc(-c2ccnc3nc(CCc4c[nH]c5ccccc45)nn23)nc1 +537287,c1ccc(-c2ccnc3nc(CCc4c[nH]c5ccccc45)nn23)nc1,341.15092,[M+H]+,20.0,test,c1ccc(-c2ccnc3nc(CCc4c[nH]c5ccccc45)nn23)nc1 +537288,Nc1c(C(=O)Nc2cccc(NC(=O)c3cccs3)c2)cnn1-c1ccccn1,403.09827,[M-H]-,20.0,test,Nc1c(C(=O)Nc2cccc(NC(=O)c3cccs3)c2)cnn1-c1ccccn1 +537289,Nc1c(C(=O)Nc2cccc(NC(=O)c3cccs3)c2)cnn1-c1ccccn1,403.09827,[M-H]-,20.0,test,Nc1c(C(=O)Nc2cccc(NC(=O)c3cccs3)c2)cnn1-c1ccccn1 +537290,Nc1c(C(=O)Nc2cccc(NC(=O)c3cccs3)c2)cnn1-c1ccccn1,403.09827,[M-H]-,60.0,test,Nc1c(C(=O)Nc2cccc(NC(=O)c3cccs3)c2)cnn1-c1ccccn1 +537291,Nc1c(C(=O)Nc2cccc(NC(=O)c3cccs3)c2)cnn1-c1ccccn1,403.09827,[M-H]-,30.0,test,Nc1c(C(=O)Nc2cccc(NC(=O)c3cccs3)c2)cnn1-c1ccccn1 +537292,Nc1c(C(=O)Nc2cccc(NC(=O)c3cccs3)c2)cnn1-c1ccccn1,403.09827,[M-H]-,20.0,test,Nc1c(C(=O)Nc2cccc(NC(=O)c3cccs3)c2)cnn1-c1ccccn1 +537293,Nc1c(C(=O)Nc2cccc(NC(=O)c3cccs3)c2)cnn1-c1ccccn1,449.10375,[M+FA]-,20.0,test,Nc1c(C(=O)Nc2cccc(NC(=O)c3cccs3)c2)cnn1-c1ccccn1 +537294,Nc1c(C(=O)Nc2cccc(NC(=O)c3cccs3)c2)cnn1-c1ccccn1,449.10375,[M+FA]-,20.0,test,Nc1c(C(=O)Nc2cccc(NC(=O)c3cccs3)c2)cnn1-c1ccccn1 +537295,Nc1c(C(=O)Nc2cccc(NC(=O)c3cccs3)c2)cnn1-c1ccccn1,449.10375,[M+FA]-,60.0,test,Nc1c(C(=O)Nc2cccc(NC(=O)c3cccs3)c2)cnn1-c1ccccn1 +537296,Nc1c(C(=O)Nc2cccc(NC(=O)c3cccs3)c2)cnn1-c1ccccn1,449.10375,[M+FA]-,15.0,test,Nc1c(C(=O)Nc2cccc(NC(=O)c3cccs3)c2)cnn1-c1ccccn1 +537297,Nc1c(C(=O)Nc2cccc(NC(=O)c3cccs3)c2)cnn1-c1ccccn1,449.10375,[M+FA]-,20.0,test,Nc1c(C(=O)Nc2cccc(NC(=O)c3cccs3)c2)cnn1-c1ccccn1 +537298,Cc1c(-c2cc3c(cc2)NC(=O)CC3)nc(NC(=O)c2nccn3ccnc23)s1,403.09827,[M-H]-,45.0,test,Cc1sc(NC(=O)c2nccn3ccnc23)nc1-c1ccc2c(c1)CCC(=O)N2 +537299,Cc1c(-c2cc3c(cc2)NC(=O)CC3)nc(NC(=O)c2nccn3ccnc23)s1,403.09827,[M-H]-,45.0,test,Cc1sc(NC(=O)c2nccn3ccnc23)nc1-c1ccc2c(c1)CCC(=O)N2 +537300,Cc1c(-c2cc3c(cc2)NC(=O)CC3)nc(NC(=O)c2nccn3ccnc23)s1,403.09827,[M-H]-,20.0,test,Cc1sc(NC(=O)c2nccn3ccnc23)nc1-c1ccc2c(c1)CCC(=O)N2 +537301,Cc1c(-c2cc3c(cc2)NC(=O)CC3)nc(NC(=O)c2nccn3ccnc23)s1,403.09827,[M-H]-,60.0,test,Cc1sc(NC(=O)c2nccn3ccnc23)nc1-c1ccc2c(c1)CCC(=O)N2 +537302,Cc1c(-c2cc3c(cc2)NC(=O)CC3)nc(NC(=O)c2nccn3ccnc23)s1,403.09827,[M-H]-,45.0,test,Cc1sc(NC(=O)c2nccn3ccnc23)nc1-c1ccc2c(c1)CCC(=O)N2 +537303,Nc1c(C(=O)Nc2cccc(NC(=O)c3cccs3)c2)cnn1-c1ccccn1,405.11282,[M+H]+,20.0,test,Nc1c(C(=O)Nc2cccc(NC(=O)c3cccs3)c2)cnn1-c1ccccn1 +537304,Nc1c(C(=O)Nc2cccc(NC(=O)c3cccs3)c2)cnn1-c1ccccn1,405.11282,[M+H]+,20.0,test,Nc1c(C(=O)Nc2cccc(NC(=O)c3cccs3)c2)cnn1-c1ccccn1 +537305,Nc1c(C(=O)Nc2cccc(NC(=O)c3cccs3)c2)cnn1-c1ccccn1,405.11282,[M+H]+,60.0,test,Nc1c(C(=O)Nc2cccc(NC(=O)c3cccs3)c2)cnn1-c1ccccn1 +537306,Nc1c(C(=O)Nc2cccc(NC(=O)c3cccs3)c2)cnn1-c1ccccn1,405.11282,[M+H]+,15.0,test,Nc1c(C(=O)Nc2cccc(NC(=O)c3cccs3)c2)cnn1-c1ccccn1 +537307,Nc1c(C(=O)Nc2cccc(NC(=O)c3cccs3)c2)cnn1-c1ccccn1,405.11282,[M+H]+,20.0,test,Nc1c(C(=O)Nc2cccc(NC(=O)c3cccs3)c2)cnn1-c1ccccn1 +537308,Nc1c(C(=O)Nc2cccc(NC(=O)c3cccs3)c2)cnn1-c1ccccn1,405.11282,[M+H]+,60.0,test,Nc1c(C(=O)Nc2cccc(NC(=O)c3cccs3)c2)cnn1-c1ccccn1 +537309,Nc1c(C(=O)Nc2cccc(NC(=O)c3cccs3)c2)cnn1-c1ccccn1,405.11282,[M+H]+,15.0,test,Nc1c(C(=O)Nc2cccc(NC(=O)c3cccs3)c2)cnn1-c1ccccn1 +537310,Nc1c(C(=O)Nc2cccc(NC(=O)c3cccs3)c2)cnn1-c1ccccn1,405.11282,[M+H]+,20.0,test,Nc1c(C(=O)Nc2cccc(NC(=O)c3cccs3)c2)cnn1-c1ccccn1 +537311,Nc1c(C(=O)Nc2cccc(NC(=O)c3cccs3)c2)cnn1-c1ccccn1,427.09476,[M+Na]+,20.0,test,Nc1c(C(=O)Nc2cccc(NC(=O)c3cccs3)c2)cnn1-c1ccccn1 +537312,Nc1c(C(=O)Nc2cccc(NC(=O)c3cccs3)c2)cnn1-c1ccccn1,427.09476,[M+Na]+,20.0,test,Nc1c(C(=O)Nc2cccc(NC(=O)c3cccs3)c2)cnn1-c1ccccn1 +537313,Cc1c(-c2cc3c(cc2)NC(=O)CC3)nc(NC(=O)c2nccn3ccnc23)s1,405.11282,[M+H]+,20.0,test,Cc1sc(NC(=O)c2nccn3ccnc23)nc1-c1ccc2c(c1)CCC(=O)N2 +537314,Cc1c(-c2cc3c(cc2)NC(=O)CC3)nc(NC(=O)c2nccn3ccnc23)s1,405.11282,[M+H]+,20.0,test,Cc1sc(NC(=O)c2nccn3ccnc23)nc1-c1ccc2c(c1)CCC(=O)N2 +537315,Cc1c(-c2cc3c(cc2)NC(=O)CC3)nc(NC(=O)c2nccn3ccnc23)s1,405.11282,[M+H]+,60.0,test,Cc1sc(NC(=O)c2nccn3ccnc23)nc1-c1ccc2c(c1)CCC(=O)N2 +537316,Cc1c(-c2cc3c(cc2)NC(=O)CC3)nc(NC(=O)c2nccn3ccnc23)s1,405.11282,[M+H]+,30.0,test,Cc1sc(NC(=O)c2nccn3ccnc23)nc1-c1ccc2c(c1)CCC(=O)N2 +537317,Cc1c(-c2cc3c(cc2)NC(=O)CC3)nc(NC(=O)c2nccn3ccnc23)s1,405.11282,[M+H]+,20.0,test,Cc1sc(NC(=O)c2nccn3ccnc23)nc1-c1ccc2c(c1)CCC(=O)N2 +537318,Cc1c(-c2cc3c(cc2)NC(=O)CC3)nc(NC(=O)c2nccn3ccnc23)s1,405.11282,[M+H]+,60.0,test,Cc1sc(NC(=O)c2nccn3ccnc23)nc1-c1ccc2c(c1)CCC(=O)N2 +537319,Cc1c(-c2cc3c(cc2)NC(=O)CC3)nc(NC(=O)c2nccn3ccnc23)s1,405.11282,[M+H]+,30.0,test,Cc1sc(NC(=O)c2nccn3ccnc23)nc1-c1ccc2c(c1)CCC(=O)N2 +537320,Cc1c(-c2cc3c(cc2)NC(=O)CC3)nc(NC(=O)c2nccn3ccnc23)s1,405.11282,[M+H]+,20.0,test,Cc1sc(NC(=O)c2nccn3ccnc23)nc1-c1ccc2c(c1)CCC(=O)N2 +537321,CCOC(=O)c1c(-c2ccccc2)cc(-c2ccccc2)sc1=O,337.08929,[M+H]+,20.0,test,CCOC(=O)c1c(-c2ccccc2)cc(-c2ccccc2)sc1=O +537322,CCOC(=O)c1c(-c2ccccc2)cc(-c2ccccc2)sc1=O,337.08929,[M+H]+,20.0,test,CCOC(=O)c1c(-c2ccccc2)cc(-c2ccccc2)sc1=O +537323,CCOC(=O)c1c(-c2ccccc2)cc(-c2ccccc2)sc1=O,337.08929,[M+H]+,60.0,test,CCOC(=O)c1c(-c2ccccc2)cc(-c2ccccc2)sc1=O +537324,CCOC(=O)c1c(-c2ccccc2)cc(-c2ccccc2)sc1=O,337.08929,[M+H]+,15.0,test,CCOC(=O)c1c(-c2ccccc2)cc(-c2ccccc2)sc1=O +537325,CCOC(=O)c1c(-c2ccccc2)cc(-c2ccccc2)sc1=O,337.08929,[M+H]+,20.0,test,CCOC(=O)c1c(-c2ccccc2)cc(-c2ccccc2)sc1=O +537326,CC#CCn1c(Br)nc2c1c(=O)n(Cc1nc3ccccc3c(C)n1)c(=O)n2C,453.06691,[M+H]+,20.0,test,CC#CCn1c(Br)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C +537327,CC#CCn1c(Br)nc2c1c(=O)n(Cc1nc3ccccc3c(C)n1)c(=O)n2C,453.06691,[M+H]+,20.0,test,CC#CCn1c(Br)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C +537328,CC#CCn1c(Br)nc2c1c(=O)n(Cc1nc3ccccc3c(C)n1)c(=O)n2C,453.06691,[M+H]+,60.0,test,CC#CCn1c(Br)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C +537329,CC#CCn1c(Br)nc2c1c(=O)n(Cc1nc3ccccc3c(C)n1)c(=O)n2C,453.06691,[M+H]+,20.0,test,CC#CCn1c(Br)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C +537330,CC#CCn1c(Br)nc2c1c(=O)n(Cc1nc3ccccc3c(C)n1)c(=O)n2C,453.06691,[M+H]+,45.0,test,CC#CCn1c(Br)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C +537331,CC#CCn1c(Br)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C,453.06691,[M+H]+,20.0,test,CC#CCn1c(Br)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C +537332,CC#CCn1c(Br)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C,453.06691,[M+H]+,20.0,test,CC#CCn1c(Br)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C +537333,CC#CCn1c(Br)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C,453.06691,[M+H]+,45.0,test,CC#CCn1c(Br)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C +537334,CC#CCn1c(Br)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C,453.06691,[M+H]+,60.0,test,CC#CCn1c(Br)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C +537335,CC#CCn1c(Br)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C,453.06691,[M+H]+,20.0,test,CC#CCn1c(Br)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C +537336,Nc1c([N+](=O)[O-])ccc(NCCNc2ncc(-n3ccnc3)c(-c3c(Cl)cc(Cl)cc3)n2)n1,484.08095,[M-H]-,20.0,test,Nc1nc(NCCNc2ncc(-n3ccnc3)c(-c3ccc(Cl)cc3Cl)n2)ccc1[N+](=O)[O-] +537337,Nc1c([N+](=O)[O-])ccc(NCCNc2ncc(-n3ccnc3)c(-c3c(Cl)cc(Cl)cc3)n2)n1,484.08095,[M-H]-,20.0,test,Nc1nc(NCCNc2ncc(-n3ccnc3)c(-c3ccc(Cl)cc3Cl)n2)ccc1[N+](=O)[O-] +537338,Nc1c([N+](=O)[O-])ccc(NCCNc2ncc(-n3ccnc3)c(-c3c(Cl)cc(Cl)cc3)n2)n1,484.08095,[M-H]-,60.0,test,Nc1nc(NCCNc2ncc(-n3ccnc3)c(-c3ccc(Cl)cc3Cl)n2)ccc1[N+](=O)[O-] +537339,Nc1c([N+](=O)[O-])ccc(NCCNc2ncc(-n3ccnc3)c(-c3c(Cl)cc(Cl)cc3)n2)n1,484.08095,[M-H]-,20.0,test,Nc1nc(NCCNc2ncc(-n3ccnc3)c(-c3ccc(Cl)cc3Cl)n2)ccc1[N+](=O)[O-] +537340,Nc1c([N+](=O)[O-])ccc(NCCNc2ncc(-n3ccnc3)c(-c3c(Cl)cc(Cl)cc3)n2)n1,484.08095,[M-H]-,45.0,test,Nc1nc(NCCNc2ncc(-n3ccnc3)c(-c3ccc(Cl)cc3Cl)n2)ccc1[N+](=O)[O-] +537341,Nc1c([N+](=O)[O-])ccc(NCCNc2ncc(-n3ccnc3)c(-c3c(Cl)cc(Cl)cc3)n2)n1,520.05763,[M+Cl]-,20.0,test,Nc1nc(NCCNc2ncc(-n3ccnc3)c(-c3ccc(Cl)cc3Cl)n2)ccc1[N+](=O)[O-] +537342,Nc1c([N+](=O)[O-])ccc(NCCNc2ncc(-n3ccnc3)c(-c3c(Cl)cc(Cl)cc3)n2)n1,520.05763,[M+Cl]-,20.0,test,Nc1nc(NCCNc2ncc(-n3ccnc3)c(-c3ccc(Cl)cc3Cl)n2)ccc1[N+](=O)[O-] +537343,Nc1c([N+](=O)[O-])ccc(NCCNc2ncc(-n3ccnc3)c(-c3c(Cl)cc(Cl)cc3)n2)n1,520.05763,[M+Cl]-,60.0,test,Nc1nc(NCCNc2ncc(-n3ccnc3)c(-c3ccc(Cl)cc3Cl)n2)ccc1[N+](=O)[O-] +537344,Nc1c([N+](=O)[O-])ccc(NCCNc2ncc(-n3ccnc3)c(-c3c(Cl)cc(Cl)cc3)n2)n1,520.05763,[M+Cl]-,15.0,test,Nc1nc(NCCNc2ncc(-n3ccnc3)c(-c3ccc(Cl)cc3Cl)n2)ccc1[N+](=O)[O-] +537345,Nc1c([N+](=O)[O-])ccc(NCCNc2ncc(-n3ccnc3)c(-c3c(Cl)cc(Cl)cc3)n2)n1,520.05763,[M+Cl]-,20.0,test,Nc1nc(NCCNc2ncc(-n3ccnc3)c(-c3ccc(Cl)cc3Cl)n2)ccc1[N+](=O)[O-] +537346,Nc1c([N+](=O)[O-])ccc(NCCNc2ncc(-n3ccnc3)c(-c3c(Cl)cc(Cl)cc3)n2)n1,530.08643,[M+FA]-,20.0,test,Nc1nc(NCCNc2ncc(-n3ccnc3)c(-c3ccc(Cl)cc3Cl)n2)ccc1[N+](=O)[O-] +537347,Nc1c([N+](=O)[O-])ccc(NCCNc2ncc(-n3ccnc3)c(-c3c(Cl)cc(Cl)cc3)n2)n1,530.08643,[M+FA]-,20.0,test,Nc1nc(NCCNc2ncc(-n3ccnc3)c(-c3ccc(Cl)cc3Cl)n2)ccc1[N+](=O)[O-] +537348,Nc1c([N+](=O)[O-])ccc(NCCNc2ncc(-n3ccnc3)c(-c3c(Cl)cc(Cl)cc3)n2)n1,530.08643,[M+FA]-,60.0,test,Nc1nc(NCCNc2ncc(-n3ccnc3)c(-c3ccc(Cl)cc3Cl)n2)ccc1[N+](=O)[O-] +537349,Nc1c([N+](=O)[O-])ccc(NCCNc2ncc(-n3ccnc3)c(-c3c(Cl)cc(Cl)cc3)n2)n1,530.08643,[M+FA]-,15.0,test,Nc1nc(NCCNc2ncc(-n3ccnc3)c(-c3ccc(Cl)cc3Cl)n2)ccc1[N+](=O)[O-] +537350,Nc1c([N+](=O)[O-])ccc(NCCNc2ncc(-n3ccnc3)c(-c3c(Cl)cc(Cl)cc3)n2)n1,530.08643,[M+FA]-,20.0,test,Nc1nc(NCCNc2ncc(-n3ccnc3)c(-c3ccc(Cl)cc3Cl)n2)ccc1[N+](=O)[O-] +537351,Nc1c([N+](=O)[O-])ccc(NCCNc2ncc(-n3ccnc3)c(-c3c(Cl)cc(Cl)cc3)n2)n1,486.0955,[M+H]+,20.0,test,Nc1nc(NCCNc2ncc(-n3ccnc3)c(-c3ccc(Cl)cc3Cl)n2)ccc1[N+](=O)[O-] +537352,Nc1c([N+](=O)[O-])ccc(NCCNc2ncc(-n3ccnc3)c(-c3c(Cl)cc(Cl)cc3)n2)n1,486.0955,[M+H]+,20.0,test,Nc1nc(NCCNc2ncc(-n3ccnc3)c(-c3ccc(Cl)cc3Cl)n2)ccc1[N+](=O)[O-] +537353,Nc1c([N+](=O)[O-])ccc(NCCNc2ncc(-n3ccnc3)c(-c3c(Cl)cc(Cl)cc3)n2)n1,486.0955,[M+H]+,60.0,test,Nc1nc(NCCNc2ncc(-n3ccnc3)c(-c3ccc(Cl)cc3Cl)n2)ccc1[N+](=O)[O-] +537354,Nc1c([N+](=O)[O-])ccc(NCCNc2ncc(-n3ccnc3)c(-c3c(Cl)cc(Cl)cc3)n2)n1,486.0955,[M+H]+,20.0,test,Nc1nc(NCCNc2ncc(-n3ccnc3)c(-c3ccc(Cl)cc3Cl)n2)ccc1[N+](=O)[O-] +537355,Nc1c([N+](=O)[O-])ccc(NCCNc2ncc(-n3ccnc3)c(-c3c(Cl)cc(Cl)cc3)n2)n1,486.0955,[M+H]+,45.0,test,Nc1nc(NCCNc2ncc(-n3ccnc3)c(-c3ccc(Cl)cc3Cl)n2)ccc1[N+](=O)[O-] +537356,Nc1c([N+](=O)[O-])ccc(NCCNc2ncc(-n3ccnc3)c(-c3c(Cl)cc(Cl)cc3)n2)n1,486.0955,[M+H]+,60.0,test,Nc1nc(NCCNc2ncc(-n3ccnc3)c(-c3ccc(Cl)cc3Cl)n2)ccc1[N+](=O)[O-] +537357,Nc1c([N+](=O)[O-])ccc(NCCNc2ncc(-n3ccnc3)c(-c3c(Cl)cc(Cl)cc3)n2)n1,486.0955,[M+H]+,20.0,test,Nc1nc(NCCNc2ncc(-n3ccnc3)c(-c3ccc(Cl)cc3Cl)n2)ccc1[N+](=O)[O-] +537358,Nc1c([N+](=O)[O-])ccc(NCCNc2ncc(-n3ccnc3)c(-c3c(Cl)cc(Cl)cc3)n2)n1,486.0955,[M+H]+,45.0,test,Nc1nc(NCCNc2ncc(-n3ccnc3)c(-c3ccc(Cl)cc3Cl)n2)ccc1[N+](=O)[O-] +537359,O=c1nc(SCc2c(F)cccc2Cl)c2c(n1Cc1ccccn1)CCC2,402.08376,[M+H]+,20.0,test,O=c1nc(SCc2c(F)cccc2Cl)c2c(n1Cc1ccccn1)CCC2 +537360,O=c1nc(SCc2c(F)cccc2Cl)c2c(n1Cc1ccccn1)CCC2,402.08376,[M+H]+,20.0,test,O=c1nc(SCc2c(F)cccc2Cl)c2c(n1Cc1ccccn1)CCC2 +537361,O=c1nc(SCc2c(F)cccc2Cl)c2c(n1Cc1ccccn1)CCC2,402.08376,[M+H]+,45.0,test,O=c1nc(SCc2c(F)cccc2Cl)c2c(n1Cc1ccccn1)CCC2 +537362,O=c1nc(SCc2c(F)cccc2Cl)c2c(n1Cc1ccccn1)CCC2,402.08376,[M+H]+,60.0,test,O=c1nc(SCc2c(F)cccc2Cl)c2c(n1Cc1ccccn1)CCC2 +537363,O=c1nc(SCc2c(F)cccc2Cl)c2c(n1Cc1ccccn1)CCC2,402.08376,[M+H]+,20.0,test,O=c1nc(SCc2c(F)cccc2Cl)c2c(n1Cc1ccccn1)CCC2 +537364,O=c1nc(SCc2c(F)cccc2Cl)c2c(n1Cc1ccccn1)CCC2,402.08376,[M+H]+,45.0,test,O=c1nc(SCc2c(F)cccc2Cl)c2c(n1Cc1ccccn1)CCC2 +537365,O=c1nc(SCc2c(F)cccc2Cl)c2c(n1Cc1ccccn1)CCC2,402.08376,[M+H]+,60.0,test,O=c1nc(SCc2c(F)cccc2Cl)c2c(n1Cc1ccccn1)CCC2 +537366,O=c1nc(SCc2c(F)cccc2Cl)c2c(n1Cc1ccccn1)CCC2,402.08376,[M+H]+,20.0,test,O=c1nc(SCc2c(F)cccc2Cl)c2c(n1Cc1ccccn1)CCC2 +537367,O=C(NC1CC(c2cc(Cl)ccc2)C1)c1cc2ccccc2c(=O)[nH]1,351.09058,[M-H]-,20.0,test,O=C(NC1CC(c2cccc(Cl)c2)C1)c1cc2ccccc2c(=O)[nH]1 +537368,O=C(NC1CC(c2cc(Cl)ccc2)C1)c1cc2ccccc2c(=O)[nH]1,351.09058,[M-H]-,20.0,test,O=C(NC1CC(c2cccc(Cl)c2)C1)c1cc2ccccc2c(=O)[nH]1 +537369,O=C(NC1CC(c2cc(Cl)ccc2)C1)c1cc2ccccc2c(=O)[nH]1,351.09058,[M-H]-,60.0,test,O=C(NC1CC(c2cccc(Cl)c2)C1)c1cc2ccccc2c(=O)[nH]1 +537370,O=C(NC1CC(c2cc(Cl)ccc2)C1)c1cc2ccccc2c(=O)[nH]1,351.09058,[M-H]-,30.0,test,O=C(NC1CC(c2cccc(Cl)c2)C1)c1cc2ccccc2c(=O)[nH]1 +537371,O=C(NC1CC(c2cc(Cl)ccc2)C1)c1cc2ccccc2c(=O)[nH]1,351.09058,[M-H]-,20.0,test,O=C(NC1CC(c2cccc(Cl)c2)C1)c1cc2ccccc2c(=O)[nH]1 +537372,O=C(NC1CC(c2cc(Cl)ccc2)C1)c1cc2ccccc2c(=O)[nH]1,353.10513,[M+H]+,20.0,test,O=C(NC1CC(c2cccc(Cl)c2)C1)c1cc2ccccc2c(=O)[nH]1 +537373,O=C(NC1CC(c2cc(Cl)ccc2)C1)c1cc2ccccc2c(=O)[nH]1,353.10513,[M+H]+,20.0,test,O=C(NC1CC(c2cccc(Cl)c2)C1)c1cc2ccccc2c(=O)[nH]1 +537374,O=C(NC1CC(c2cc(Cl)ccc2)C1)c1cc2ccccc2c(=O)[nH]1,353.10513,[M+H]+,60.0,test,O=C(NC1CC(c2cccc(Cl)c2)C1)c1cc2ccccc2c(=O)[nH]1 +537375,O=C(NC1CC(c2cc(Cl)ccc2)C1)c1cc2ccccc2c(=O)[nH]1,353.10513,[M+H]+,30.0,test,O=C(NC1CC(c2cccc(Cl)c2)C1)c1cc2ccccc2c(=O)[nH]1 +537376,O=C(NC1CC(c2cc(Cl)ccc2)C1)c1cc2ccccc2c(=O)[nH]1,353.10513,[M+H]+,20.0,test,O=C(NC1CC(c2cccc(Cl)c2)C1)c1cc2ccccc2c(=O)[nH]1 +537377,O=C(NC1CC(c2cc(Cl)ccc2)C1)c1cc2ccccc2c(=O)[nH]1,353.10513,[M+H]+,60.0,test,O=C(NC1CC(c2cccc(Cl)c2)C1)c1cc2ccccc2c(=O)[nH]1 +537378,O=C(NC1CC(c2cc(Cl)ccc2)C1)c1cc2ccccc2c(=O)[nH]1,353.10513,[M+H]+,30.0,test,O=C(NC1CC(c2cccc(Cl)c2)C1)c1cc2ccccc2c(=O)[nH]1 +537379,O=C(NC1CC(c2cc(Cl)ccc2)C1)c1cc2ccccc2c(=O)[nH]1,353.10513,[M+H]+,20.0,test,O=C(NC1CC(c2cccc(Cl)c2)C1)c1cc2ccccc2c(=O)[nH]1 +537380,NS(=O)(=O)c1c(Oc2cc(Cl)ccc2)ccc(NC(=O)Cc2ccccc2)c1,415.05248,[M-H]-,20.0,test,NS(=O)(=O)c1cc(NC(=O)Cc2ccccc2)ccc1Oc1cccc(Cl)c1 +537381,NS(=O)(=O)c1c(Oc2cc(Cl)ccc2)ccc(NC(=O)Cc2ccccc2)c1,415.05248,[M-H]-,20.0,test,NS(=O)(=O)c1cc(NC(=O)Cc2ccccc2)ccc1Oc1cccc(Cl)c1 +537382,NS(=O)(=O)c1c(Oc2cc(Cl)ccc2)ccc(NC(=O)Cc2ccccc2)c1,415.05248,[M-H]-,60.0,test,NS(=O)(=O)c1cc(NC(=O)Cc2ccccc2)ccc1Oc1cccc(Cl)c1 +537383,NS(=O)(=O)c1c(Oc2cc(Cl)ccc2)ccc(NC(=O)Cc2ccccc2)c1,415.05248,[M-H]-,30.0,test,NS(=O)(=O)c1cc(NC(=O)Cc2ccccc2)ccc1Oc1cccc(Cl)c1 +537384,NS(=O)(=O)c1c(Oc2cc(Cl)ccc2)ccc(NC(=O)Cc2ccccc2)c1,415.05248,[M-H]-,20.0,test,NS(=O)(=O)c1cc(NC(=O)Cc2ccccc2)ccc1Oc1cccc(Cl)c1 +537385,NS(=O)(=O)c1c(Oc2cc(Cl)ccc2)ccc(NC(=O)Cc2ccccc2)c1,461.05796,[M+FA]-,20.0,test,NS(=O)(=O)c1cc(NC(=O)Cc2ccccc2)ccc1Oc1cccc(Cl)c1 +537386,NS(=O)(=O)c1c(Oc2cc(Cl)ccc2)ccc(NC(=O)Cc2ccccc2)c1,461.05796,[M+FA]-,20.0,test,NS(=O)(=O)c1cc(NC(=O)Cc2ccccc2)ccc1Oc1cccc(Cl)c1 +537387,COc1ccc(NC(=O)c2ccco2)cc1NC(=O)CSc1ccc(Cl)cc1,415.05248,[M-H]-,20.0,test,COc1ccc(NC(=O)c2ccco2)cc1NC(=O)CSc1ccc(Cl)cc1 +537388,COc1ccc(NC(=O)c2ccco2)cc1NC(=O)CSc1ccc(Cl)cc1,415.05248,[M-H]-,20.0,test,COc1ccc(NC(=O)c2ccco2)cc1NC(=O)CSc1ccc(Cl)cc1 +537389,COc1ccc(NC(=O)c2ccco2)cc1NC(=O)CSc1ccc(Cl)cc1,415.05248,[M-H]-,60.0,test,COc1ccc(NC(=O)c2ccco2)cc1NC(=O)CSc1ccc(Cl)cc1 +537390,COc1ccc(NC(=O)c2ccco2)cc1NC(=O)CSc1ccc(Cl)cc1,415.05248,[M-H]-,30.0,test,COc1ccc(NC(=O)c2ccco2)cc1NC(=O)CSc1ccc(Cl)cc1 +537391,COc1ccc(NC(=O)c2ccco2)cc1NC(=O)CSc1ccc(Cl)cc1,415.05248,[M-H]-,20.0,test,COc1ccc(NC(=O)c2ccco2)cc1NC(=O)CSc1ccc(Cl)cc1 +537392,COc1ccc(NC(=O)c2ccco2)cc1NC(=O)CSc1ccc(Cl)cc1,417.06703,[M+H]+,20.0,test,COc1ccc(NC(=O)c2ccco2)cc1NC(=O)CSc1ccc(Cl)cc1 +537393,COc1ccc(NC(=O)c2ccco2)cc1NC(=O)CSc1ccc(Cl)cc1,417.06703,[M+H]+,20.0,test,COc1ccc(NC(=O)c2ccco2)cc1NC(=O)CSc1ccc(Cl)cc1 +537394,COc1ccc(NC(=O)c2ccco2)cc1NC(=O)CSc1ccc(Cl)cc1,417.06703,[M+H]+,30.0,test,COc1ccc(NC(=O)c2ccco2)cc1NC(=O)CSc1ccc(Cl)cc1 +537395,COc1ccc(NC(=O)c2ccco2)cc1NC(=O)CSc1ccc(Cl)cc1,417.06703,[M+H]+,60.0,test,COc1ccc(NC(=O)c2ccco2)cc1NC(=O)CSc1ccc(Cl)cc1 +537396,COc1ccc(NC(=O)c2ccco2)cc1NC(=O)CSc1ccc(Cl)cc1,417.06703,[M+H]+,15.0,test,COc1ccc(NC(=O)c2ccco2)cc1NC(=O)CSc1ccc(Cl)cc1 +537397,COc1ccc(NC(=O)c2ccco2)cc1NC(=O)CSc1ccc(Cl)cc1,417.06703,[M+H]+,20.0,test,COc1ccc(NC(=O)c2ccco2)cc1NC(=O)CSc1ccc(Cl)cc1 +537398,COc1ccc(NC(=O)c2ccco2)cc1NC(=O)CSc1ccc(Cl)cc1,417.06703,[M+H]+,20.0,test,COc1ccc(NC(=O)c2ccco2)cc1NC(=O)CSc1ccc(Cl)cc1 +537399,COc1ccc(NC(=O)c2ccco2)cc1NC(=O)CSc1ccc(Cl)cc1,417.06703,[M+H]+,60.0,test,COc1ccc(NC(=O)c2ccco2)cc1NC(=O)CSc1ccc(Cl)cc1 +537400,O=C(c1cnc2ccccc2n1)N1CC2CN(c3nccc(C(F)(F)F)n3)CC2C1,415.14887,[M+H]+,20.0,test,O=C(c1cnc2ccccc2n1)N1CC2CN(c3nccc(C(F)(F)F)n3)CC2C1 +537401,O=C(c1cnc2ccccc2n1)N1CC2CN(c3nccc(C(F)(F)F)n3)CC2C1,415.14887,[M+H]+,20.0,test,O=C(c1cnc2ccccc2n1)N1CC2CN(c3nccc(C(F)(F)F)n3)CC2C1 +537402,O=C(c1cnc2ccccc2n1)N1CC2CN(c3nccc(C(F)(F)F)n3)CC2C1,415.14887,[M+H]+,45.0,test,O=C(c1cnc2ccccc2n1)N1CC2CN(c3nccc(C(F)(F)F)n3)CC2C1 +537403,O=C(c1cnc2ccccc2n1)N1CC2CN(c3nccc(C(F)(F)F)n3)CC2C1,415.14887,[M+H]+,60.0,test,O=C(c1cnc2ccccc2n1)N1CC2CN(c3nccc(C(F)(F)F)n3)CC2C1 +537404,O=C(c1cnc2ccccc2n1)N1CC2CN(c3nccc(C(F)(F)F)n3)CC2C1,415.14887,[M+H]+,20.0,test,O=C(c1cnc2ccccc2n1)N1CC2CN(c3nccc(C(F)(F)F)n3)CC2C1 +537405,O=C(c1cnc2ccccc2n1)N1CC2CN(c3nccc(C(F)(F)F)n3)CC2C1,415.14887,[M+H]+,60.0,test,O=C(c1cnc2ccccc2n1)N1CC2CN(c3nccc(C(F)(F)F)n3)CC2C1 +537406,O=C(c1cnc2ccccc2n1)N1CC2CN(c3nccc(C(F)(F)F)n3)CC2C1,415.14887,[M+H]+,45.0,test,O=C(c1cnc2ccccc2n1)N1CC2CN(c3nccc(C(F)(F)F)n3)CC2C1 +537407,O=C(c1cnc2ccccc2n1)N1CC2CN(c3nccc(C(F)(F)F)n3)CC2C1,415.14887,[M+H]+,20.0,test,O=C(c1cnc2ccccc2n1)N1CC2CN(c3nccc(C(F)(F)F)n3)CC2C1 +537408,COc1c(S(=O)(=O)N2CCc3c2ccc(-c2ccncc2)c3)cc(F)cc1,385.10167,[M+H]+,20.0,test,COc1ccc(F)cc1S(=O)(=O)N1CCc2cc(-c3ccncc3)ccc21 +537409,COc1c(S(=O)(=O)N2CCc3c2ccc(-c2ccncc2)c3)cc(F)cc1,385.10167,[M+H]+,20.0,test,COc1ccc(F)cc1S(=O)(=O)N1CCc2cc(-c3ccncc3)ccc21 +537410,COc1c(S(=O)(=O)N2CCc3c2ccc(-c2ccncc2)c3)cc(F)cc1,385.10167,[M+H]+,60.0,test,COc1ccc(F)cc1S(=O)(=O)N1CCc2cc(-c3ccncc3)ccc21 +537411,COc1c(S(=O)(=O)N2CCc3c2ccc(-c2ccncc2)c3)cc(F)cc1,385.10167,[M+H]+,20.0,test,COc1ccc(F)cc1S(=O)(=O)N1CCc2cc(-c3ccncc3)ccc21 +537412,COc1c(S(=O)(=O)N2CCc3c2ccc(-c2ccncc2)c3)cc(F)cc1,385.10167,[M+H]+,45.0,test,COc1ccc(F)cc1S(=O)(=O)N1CCc2cc(-c3ccncc3)ccc21 +537413,Cn1nc(-c2ccc(F)cc2)cc1C(=O)Nc1cc2c(cc1)CCNC2=O,363.12628,[M-H]-,20.0,test,Cn1nc(-c2ccc(F)cc2)cc1C(=O)Nc1ccc2c(c1)C(=O)NCC2 +537414,Cn1nc(-c2ccc(F)cc2)cc1C(=O)Nc1cc2c(cc1)CCNC2=O,363.12628,[M-H]-,20.0,test,Cn1nc(-c2ccc(F)cc2)cc1C(=O)Nc1ccc2c(c1)C(=O)NCC2 +537415,Cn1nc(-c2ccc(F)cc2)cc1C(=O)Nc1cc2c(cc1)CCNC2=O,363.12628,[M-H]-,60.0,test,Cn1nc(-c2ccc(F)cc2)cc1C(=O)Nc1ccc2c(c1)C(=O)NCC2 +537416,Cn1nc(-c2ccc(F)cc2)cc1C(=O)Nc1cc2c(cc1)CCNC2=O,363.12628,[M-H]-,30.0,test,Cn1nc(-c2ccc(F)cc2)cc1C(=O)Nc1ccc2c(c1)C(=O)NCC2 +537417,Cn1nc(-c2ccc(F)cc2)cc1C(=O)Nc1cc2c(cc1)CCNC2=O,363.12628,[M-H]-,20.0,test,Cn1nc(-c2ccc(F)cc2)cc1C(=O)Nc1ccc2c(c1)C(=O)NCC2 +537418,Cn1nc(-c2ccc(F)cc2)cc1C(=O)Nc1cc2c(cc1)CCNC2=O,363.12628,[M-H]-,60.0,test,Cn1nc(-c2ccc(F)cc2)cc1C(=O)Nc1ccc2c(c1)C(=O)NCC2 +537419,Cn1nc(-c2ccc(F)cc2)cc1C(=O)Nc1cc2c(cc1)CCNC2=O,363.12628,[M-H]-,30.0,test,Cn1nc(-c2ccc(F)cc2)cc1C(=O)Nc1ccc2c(c1)C(=O)NCC2 +537420,Cn1nc(-c2ccc(F)cc2)cc1C(=O)Nc1cc2c(cc1)CCNC2=O,363.12628,[M-H]-,20.0,test,Cn1nc(-c2ccc(F)cc2)cc1C(=O)Nc1ccc2c(c1)C(=O)NCC2 +537421,Cn1nc(-c2ccc(F)cc2)cc1C(=O)Nc1cc2c(cc1)CCNC2=O,365.14083,[M+H]+,20.0,test,Cn1nc(-c2ccc(F)cc2)cc1C(=O)Nc1ccc2c(c1)C(=O)NCC2 +537422,Cn1nc(-c2ccc(F)cc2)cc1C(=O)Nc1cc2c(cc1)CCNC2=O,365.14083,[M+H]+,20.0,test,Cn1nc(-c2ccc(F)cc2)cc1C(=O)Nc1ccc2c(c1)C(=O)NCC2 +537423,Cn1nc(-c2ccc(F)cc2)cc1C(=O)Nc1cc2c(cc1)CCNC2=O,365.14083,[M+H]+,60.0,test,Cn1nc(-c2ccc(F)cc2)cc1C(=O)Nc1ccc2c(c1)C(=O)NCC2 +537424,Cn1nc(-c2ccc(F)cc2)cc1C(=O)Nc1cc2c(cc1)CCNC2=O,365.14083,[M+H]+,20.0,test,Cn1nc(-c2ccc(F)cc2)cc1C(=O)Nc1ccc2c(c1)C(=O)NCC2 +537425,Cn1nc(-c2ccc(F)cc2)cc1C(=O)Nc1cc2c(cc1)CCNC2=O,365.14083,[M+H]+,45.0,test,Cn1nc(-c2ccc(F)cc2)cc1C(=O)Nc1ccc2c(c1)C(=O)NCC2 +537426,Cn1nc(-c2ccc(F)cc2)cc1C(=O)Nc1ccc2c(c1)C(=O)NCC2,363.12628,[M-H]-,20.0,test,Cn1nc(-c2ccc(F)cc2)cc1C(=O)Nc1ccc2c(c1)C(=O)NCC2 +537427,Cn1nc(-c2ccc(F)cc2)cc1C(=O)Nc1ccc2c(c1)C(=O)NCC2,363.12628,[M-H]-,20.0,test,Cn1nc(-c2ccc(F)cc2)cc1C(=O)Nc1ccc2c(c1)C(=O)NCC2 +537428,Cn1nc(-c2ccc(F)cc2)cc1C(=O)Nc1ccc2c(c1)C(=O)NCC2,363.12628,[M-H]-,45.0,test,Cn1nc(-c2ccc(F)cc2)cc1C(=O)Nc1ccc2c(c1)C(=O)NCC2 +537429,Cn1nc(-c2ccc(F)cc2)cc1C(=O)Nc1ccc2c(c1)C(=O)NCC2,363.12628,[M-H]-,60.0,test,Cn1nc(-c2ccc(F)cc2)cc1C(=O)Nc1ccc2c(c1)C(=O)NCC2 +537430,Cn1nc(-c2ccc(F)cc2)cc1C(=O)Nc1ccc2c(c1)C(=O)NCC2,363.12628,[M-H]-,20.0,test,Cn1nc(-c2ccc(F)cc2)cc1C(=O)Nc1ccc2c(c1)C(=O)NCC2 +537431,Cn1nc(-c2ccc(F)cc2)cc1C(=O)Nc1ccc2c(c1)C(=O)NCC2,363.12628,[M-H]-,20.0,test,Cn1nc(-c2ccc(F)cc2)cc1C(=O)Nc1ccc2c(c1)C(=O)NCC2 +537432,Cn1nc(-c2ccc(F)cc2)cc1C(=O)Nc1ccc2c(c1)C(=O)NCC2,363.12628,[M-H]-,45.0,test,Cn1nc(-c2ccc(F)cc2)cc1C(=O)Nc1ccc2c(c1)C(=O)NCC2 +537433,Cn1nc(-c2ccc(F)cc2)cc1C(=O)Nc1ccc2c(c1)C(=O)NCC2,363.12628,[M-H]-,60.0,test,Cn1nc(-c2ccc(F)cc2)cc1C(=O)Nc1ccc2c(c1)C(=O)NCC2 +537434,Cn1nc(-c2ccc(F)cc2)cc1C(=O)Nc1ccc2c(c1)C(=O)NCC2,365.14083,[M+H]+,20.0,test,Cn1nc(-c2ccc(F)cc2)cc1C(=O)Nc1ccc2c(c1)C(=O)NCC2 +537435,Cn1nc(-c2ccc(F)cc2)cc1C(=O)Nc1ccc2c(c1)C(=O)NCC2,365.14083,[M+H]+,20.0,test,Cn1nc(-c2ccc(F)cc2)cc1C(=O)Nc1ccc2c(c1)C(=O)NCC2 +537436,Cn1nc(-c2ccc(F)cc2)cc1C(=O)Nc1ccc2c(c1)C(=O)NCC2,365.14083,[M+H]+,45.0,test,Cn1nc(-c2ccc(F)cc2)cc1C(=O)Nc1ccc2c(c1)C(=O)NCC2 +537437,Cn1nc(-c2ccc(F)cc2)cc1C(=O)Nc1ccc2c(c1)C(=O)NCC2,365.14083,[M+H]+,60.0,test,Cn1nc(-c2ccc(F)cc2)cc1C(=O)Nc1ccc2c(c1)C(=O)NCC2 +537438,Cn1nc(-c2ccc(F)cc2)cc1C(=O)Nc1ccc2c(c1)C(=O)NCC2,365.14083,[M+H]+,20.0,test,Cn1nc(-c2ccc(F)cc2)cc1C(=O)Nc1ccc2c(c1)C(=O)NCC2 +537439,Cn1nc(-c2ccc(F)cc2)cc1C(=O)Nc1ccc2c(c1)C(=O)NCC2,365.14083,[M+H]+,60.0,test,Cn1nc(-c2ccc(F)cc2)cc1C(=O)Nc1ccc2c(c1)C(=O)NCC2 +537440,Cn1nc(-c2ccc(F)cc2)cc1C(=O)Nc1ccc2c(c1)C(=O)NCC2,365.14083,[M+H]+,45.0,test,Cn1nc(-c2ccc(F)cc2)cc1C(=O)Nc1ccc2c(c1)C(=O)NCC2 +537441,Cn1nc(-c2ccc(F)cc2)cc1C(=O)Nc1ccc2c(c1)C(=O)NCC2,365.14083,[M+H]+,20.0,test,Cn1nc(-c2ccc(F)cc2)cc1C(=O)Nc1ccc2c(c1)C(=O)NCC2 +537442,O=C1c2c(cc3c(=O)n(CCc4cc(F)ccc4)nnc3c2)OCN1C1CC1,381.13574,[M+H]+,20.0,test,O=C1c2cc3nnn(CCc4cccc(F)c4)c(=O)c3cc2OCN1C1CC1 +537443,O=C1c2c(cc3c(=O)n(CCc4cc(F)ccc4)nnc3c2)OCN1C1CC1,381.13574,[M+H]+,20.0,test,O=C1c2cc3nnn(CCc4cccc(F)c4)c(=O)c3cc2OCN1C1CC1 +537444,O=C1c2c(cc3c(=O)n(CCc4cc(F)ccc4)nnc3c2)OCN1C1CC1,381.13574,[M+H]+,60.0,test,O=C1c2cc3nnn(CCc4cccc(F)c4)c(=O)c3cc2OCN1C1CC1 +537445,O=C1c2c(cc3c(=O)n(CCc4cc(F)ccc4)nnc3c2)OCN1C1CC1,381.13574,[M+H]+,30.0,test,O=C1c2cc3nnn(CCc4cccc(F)c4)c(=O)c3cc2OCN1C1CC1 +537446,O=C1c2c(cc3c(=O)n(CCc4cc(F)ccc4)nnc3c2)OCN1C1CC1,381.13574,[M+H]+,20.0,test,O=C1c2cc3nnn(CCc4cccc(F)c4)c(=O)c3cc2OCN1C1CC1 +537447,Cn1cc(-c2cn3nccc3c(-c3cn(C4(CC#N)CC(C#N)C4)nc3)n2)cn1,418.13009,[M+Cl]-,15.0,test,Cn1cc(-c2cn3nccc3c(-c3cnn(C4(CC#N)CC(C#N)C4)c3)n2)cn1 +537448,Cn1cc(-c2cn3nccc3c(-c3cn(C4(CC#N)CC(C#N)C4)nc3)n2)cn1,418.13009,[M+Cl]-,60.0,test,Cn1cc(-c2cn3nccc3c(-c3cnn(C4(CC#N)CC(C#N)C4)c3)n2)cn1 +537449,Cn1cc(-c2cn3nccc3c(-c3cn(C4(CC#N)CC(C#N)C4)nc3)n2)cn1,428.15889,[M+FA]-,20.0,test,Cn1cc(-c2cn3nccc3c(-c3cnn(C4(CC#N)CC(C#N)C4)c3)n2)cn1 +537450,Cn1cc(-c2cn3nccc3c(-c3cn(C4(CC#N)CC(C#N)C4)nc3)n2)cn1,428.15889,[M+FA]-,20.0,test,Cn1cc(-c2cn3nccc3c(-c3cnn(C4(CC#N)CC(C#N)C4)c3)n2)cn1 +537451,Cn1cc(-c2cn3nccc3c(-c3cn(C4(CC#N)CC(C#N)C4)nc3)n2)cn1,428.15889,[M+FA]-,60.0,test,Cn1cc(-c2cn3nccc3c(-c3cnn(C4(CC#N)CC(C#N)C4)c3)n2)cn1 +537452,Cn1cc(-c2cn3nccc3c(-c3cn(C4(CC#N)CC(C#N)C4)nc3)n2)cn1,428.15889,[M+FA]-,15.0,test,Cn1cc(-c2cn3nccc3c(-c3cnn(C4(CC#N)CC(C#N)C4)c3)n2)cn1 +537453,Cn1cc(-c2cn3nccc3c(-c3cn(C4(CC#N)CC(C#N)C4)nc3)n2)cn1,428.15889,[M+FA]-,20.0,test,Cn1cc(-c2cn3nccc3c(-c3cnn(C4(CC#N)CC(C#N)C4)c3)n2)cn1 +537454,Cn1cc(-c2cn3nccc3c(-c3cn(C4(CC#N)CC(C#N)C4)nc3)n2)cn1,384.16797,[M+H]+,20.0,test,Cn1cc(-c2cn3nccc3c(-c3cnn(C4(CC#N)CC(C#N)C4)c3)n2)cn1 +537455,Cn1cc(-c2cn3nccc3c(-c3cn(C4(CC#N)CC(C#N)C4)nc3)n2)cn1,384.16797,[M+H]+,20.0,test,Cn1cc(-c2cn3nccc3c(-c3cnn(C4(CC#N)CC(C#N)C4)c3)n2)cn1 +537456,Cn1cc(-c2cn3nccc3c(-c3cn(C4(CC#N)CC(C#N)C4)nc3)n2)cn1,384.16797,[M+H]+,60.0,test,Cn1cc(-c2cn3nccc3c(-c3cnn(C4(CC#N)CC(C#N)C4)c3)n2)cn1 +537457,Cn1cc(-c2cn3nccc3c(-c3cn(C4(CC#N)CC(C#N)C4)nc3)n2)cn1,384.16797,[M+H]+,20.0,test,Cn1cc(-c2cn3nccc3c(-c3cnn(C4(CC#N)CC(C#N)C4)c3)n2)cn1 +537458,Cn1cc(-c2cn3nccc3c(-c3cn(C4(CC#N)CC(C#N)C4)nc3)n2)cn1,384.16797,[M+H]+,45.0,test,Cn1cc(-c2cn3nccc3c(-c3cnn(C4(CC#N)CC(C#N)C4)c3)n2)cn1 +537459,COc1c(OCc2c(Cl)cc(Cl)cc2)ccc(/C=N/NC(=O)c2c(C)nc(N)s2)c1,463.04039,[M-H]-,20.0,test,COc1cc(/C=N/NC(=O)c2sc(N)nc2C)ccc1OCc1ccc(Cl)cc1Cl +537460,COc1c(OCc2c(Cl)cc(Cl)cc2)ccc(/C=N/NC(=O)c2c(C)nc(N)s2)c1,463.04039,[M-H]-,20.0,test,COc1cc(/C=N/NC(=O)c2sc(N)nc2C)ccc1OCc1ccc(Cl)cc1Cl +537461,COc1c(OCc2c(Cl)cc(Cl)cc2)ccc(/C=N/NC(=O)c2c(C)nc(N)s2)c1,463.04039,[M-H]-,60.0,test,COc1cc(/C=N/NC(=O)c2sc(N)nc2C)ccc1OCc1ccc(Cl)cc1Cl +537462,COc1c(OCc2c(Cl)cc(Cl)cc2)ccc(/C=N/NC(=O)c2c(C)nc(N)s2)c1,463.04039,[M-H]-,15.0,test,COc1cc(/C=N/NC(=O)c2sc(N)nc2C)ccc1OCc1ccc(Cl)cc1Cl +537463,COc1c(OCc2c(Cl)cc(Cl)cc2)ccc(/C=N/NC(=O)c2c(C)nc(N)s2)c1,463.04039,[M-H]-,20.0,test,COc1cc(/C=N/NC(=O)c2sc(N)nc2C)ccc1OCc1ccc(Cl)cc1Cl +537464,COc1c(OCc2c(Cl)cc(Cl)cc2)ccc(/C=N/NC(=O)c2c(C)nc(N)s2)c1,465.05494,[M+H]+,20.0,test,COc1cc(/C=N/NC(=O)c2sc(N)nc2C)ccc1OCc1ccc(Cl)cc1Cl +537465,COc1c(OCc2c(Cl)cc(Cl)cc2)ccc(/C=N/NC(=O)c2c(C)nc(N)s2)c1,465.05494,[M+H]+,20.0,test,COc1cc(/C=N/NC(=O)c2sc(N)nc2C)ccc1OCc1ccc(Cl)cc1Cl +537466,COc1c(OCc2c(Cl)cc(Cl)cc2)ccc(/C=N/NC(=O)c2c(C)nc(N)s2)c1,465.05494,[M+H]+,60.0,test,COc1cc(/C=N/NC(=O)c2sc(N)nc2C)ccc1OCc1ccc(Cl)cc1Cl +537467,COc1c(OCc2c(Cl)cc(Cl)cc2)ccc(/C=N/NC(=O)c2c(C)nc(N)s2)c1,465.05494,[M+H]+,30.0,test,COc1cc(/C=N/NC(=O)c2sc(N)nc2C)ccc1OCc1ccc(Cl)cc1Cl +537468,COc1c(OCc2c(Cl)cc(Cl)cc2)ccc(/C=N/NC(=O)c2c(C)nc(N)s2)c1,465.05494,[M+H]+,20.0,test,COc1cc(/C=N/NC(=O)c2sc(N)nc2C)ccc1OCc1ccc(Cl)cc1Cl +537469,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(-c2ccn[nH]2)c(N2CC[C@@H](O)C2)nc1,448.09935,[M-H]-,20.0,test,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2ccn[nH]2)c1 +537470,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(-c2ccn[nH]2)c(N2CC[C@@H](O)C2)nc1,448.09935,[M-H]-,20.0,test,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2ccn[nH]2)c1 +537471,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(-c2ccn[nH]2)c(N2CC[C@@H](O)C2)nc1,448.09935,[M-H]-,60.0,test,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2ccn[nH]2)c1 +537472,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(-c2ccn[nH]2)c(N2CC[C@@H](O)C2)nc1,448.09935,[M-H]-,20.0,test,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2ccn[nH]2)c1 +537473,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(-c2ccn[nH]2)c(N2CC[C@@H](O)C2)nc1,448.09935,[M-H]-,45.0,test,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2ccn[nH]2)c1 +537474,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(-c2ccn[nH]2)c(N2CC[C@@H](O)C2)nc1,448.09935,[M-H]-,60.0,test,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2ccn[nH]2)c1 +537475,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(-c2ccn[nH]2)c(N2CC[C@@H](O)C2)nc1,448.09935,[M-H]-,20.0,test,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2ccn[nH]2)c1 +537476,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(-c2ccn[nH]2)c(N2CC[C@@H](O)C2)nc1,448.09935,[M-H]-,45.0,test,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2ccn[nH]2)c1 +537477,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(-c2ccn[nH]2)c(N2CC[C@@H](O)C2)nc1,484.07603,[M+Cl]-,20.0,test,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2ccn[nH]2)c1 +537478,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(-c2ccn[nH]2)c(N2CC[C@@H](O)C2)nc1,484.07603,[M+Cl]-,20.0,test,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2ccn[nH]2)c1 +537479,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(-c2ccn[nH]2)c(N2CC[C@@H](O)C2)nc1,484.07603,[M+Cl]-,60.0,test,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2ccn[nH]2)c1 +537480,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(-c2ccn[nH]2)c(N2CC[C@@H](O)C2)nc1,484.07603,[M+Cl]-,15.0,test,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2ccn[nH]2)c1 +537481,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(-c2ccn[nH]2)c(N2CC[C@@H](O)C2)nc1,484.07603,[M+Cl]-,20.0,test,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2ccn[nH]2)c1 +537482,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(-c2ccn[nH]2)c(N2CC[C@@H](O)C2)nc1,494.10483,[M+FA]-,15.0,test,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2ccn[nH]2)c1 +537483,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(-c2ccn[nH]2)c(N2CC[C@@H](O)C2)nc1,494.10483,[M+FA]-,15.0,test,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2ccn[nH]2)c1 +537484,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(-c2ccn[nH]2)c(N2CC[C@@H](O)C2)nc1,494.10483,[M+FA]-,20.0,test,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2ccn[nH]2)c1 +537485,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(-c2ccn[nH]2)c(N2CC[C@@H](O)C2)nc1,494.10483,[M+FA]-,60.0,test,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2ccn[nH]2)c1 +537486,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(-c2ccn[nH]2)c(N2CC[C@@H](O)C2)nc1,494.10483,[M+FA]-,15.0,test,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2ccn[nH]2)c1 +537487,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(-c2ccn[nH]2)c(N2CC[C@@H](O)C2)nc1,450.1139,[M+H]+,20.0,test,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2ccn[nH]2)c1 +537488,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(-c2ccn[nH]2)c(N2CC[C@@H](O)C2)nc1,450.1139,[M+H]+,20.0,test,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2ccn[nH]2)c1 +537489,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(-c2ccn[nH]2)c(N2CC[C@@H](O)C2)nc1,450.1139,[M+H]+,60.0,test,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2ccn[nH]2)c1 +537490,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(-c2ccn[nH]2)c(N2CC[C@@H](O)C2)nc1,450.1139,[M+H]+,20.0,test,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2ccn[nH]2)c1 +537491,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(-c2ccn[nH]2)c(N2CC[C@@H](O)C2)nc1,450.1139,[M+H]+,45.0,test,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2ccn[nH]2)c1 +537492,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(-c2ccn[nH]2)c(N2CC[C@@H](O)C2)nc1,450.1139,[M+H]+,60.0,test,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2ccn[nH]2)c1 +537493,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(-c2ccn[nH]2)c(N2CC[C@@H](O)C2)nc1,450.1139,[M+H]+,20.0,test,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2ccn[nH]2)c1 +537494,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(-c2ccn[nH]2)c(N2CC[C@@H](O)C2)nc1,450.1139,[M+H]+,45.0,test,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2ccn[nH]2)c1 +537495,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(-c2ccn[nH]2)c(N2CC[C@@H](O)C2)nc1,448.09935,[M-H]-,20.0,test,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2ccn[nH]2)c1 +537496,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(-c2ccn[nH]2)c(N2CC[C@@H](O)C2)nc1,448.09935,[M-H]-,20.0,test,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2ccn[nH]2)c1 +537497,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(-c2ccn[nH]2)c(N2CC[C@@H](O)C2)nc1,448.09935,[M-H]-,60.0,test,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2ccn[nH]2)c1 +537498,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(-c2ccn[nH]2)c(N2CC[C@@H](O)C2)nc1,448.09935,[M-H]-,20.0,test,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2ccn[nH]2)c1 +537499,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(-c2ccn[nH]2)c(N2CC[C@@H](O)C2)nc1,448.09935,[M-H]-,45.0,test,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2ccn[nH]2)c1 +537500,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(-c2ccn[nH]2)c(N2CC[C@@H](O)C2)nc1,448.09935,[M-H]-,60.0,test,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2ccn[nH]2)c1 +537501,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(-c2ccn[nH]2)c(N2CC[C@@H](O)C2)nc1,448.09935,[M-H]-,20.0,test,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2ccn[nH]2)c1 +537502,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(-c2ccn[nH]2)c(N2CC[C@@H](O)C2)nc1,448.09935,[M-H]-,45.0,test,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2ccn[nH]2)c1 +537503,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(-c2ccn[nH]2)c(N2CC[C@@H](O)C2)nc1,484.07603,[M+Cl]-,20.0,test,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2ccn[nH]2)c1 +537504,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(-c2ccn[nH]2)c(N2CC[C@@H](O)C2)nc1,484.07603,[M+Cl]-,20.0,test,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2ccn[nH]2)c1 +537505,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(-c2ccn[nH]2)c(N2CC[C@@H](O)C2)nc1,484.07603,[M+Cl]-,60.0,test,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2ccn[nH]2)c1 +537506,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(-c2ccn[nH]2)c(N2CC[C@@H](O)C2)nc1,484.07603,[M+Cl]-,15.0,test,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2ccn[nH]2)c1 +537507,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(-c2ccn[nH]2)c(N2CC[C@@H](O)C2)nc1,484.07603,[M+Cl]-,20.0,test,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2ccn[nH]2)c1 +537508,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(-c2ccn[nH]2)c(N2CC[C@@H](O)C2)nc1,494.10483,[M+FA]-,20.0,test,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2ccn[nH]2)c1 +537509,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(-c2ccn[nH]2)c(N2CC[C@@H](O)C2)nc1,494.10483,[M+FA]-,20.0,test,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2ccn[nH]2)c1 +537510,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(-c2ccn[nH]2)c(N2CC[C@@H](O)C2)nc1,494.10483,[M+FA]-,60.0,test,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2ccn[nH]2)c1 +537511,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(-c2ccn[nH]2)c(N2CC[C@@H](O)C2)nc1,494.10483,[M+FA]-,15.0,test,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2ccn[nH]2)c1 +537512,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(-c2ccn[nH]2)c(N2CC[C@@H](O)C2)nc1,494.10483,[M+FA]-,20.0,test,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2ccn[nH]2)c1 +537513,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(-c2ccn[nH]2)c(N2CC[C@@H](O)C2)nc1,448.09935,[M-H]-,20.0,test,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2ccn[nH]2)c1 +537514,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(-c2ccn[nH]2)c(N2CC[C@@H](O)C2)nc1,448.09935,[M-H]-,20.0,test,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2ccn[nH]2)c1 +537515,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(-c2ccn[nH]2)c(N2CC[C@@H](O)C2)nc1,448.09935,[M-H]-,60.0,test,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2ccn[nH]2)c1 +537516,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(-c2ccn[nH]2)c(N2CC[C@@H](O)C2)nc1,448.09935,[M-H]-,20.0,test,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2ccn[nH]2)c1 +537517,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(-c2ccn[nH]2)c(N2CC[C@@H](O)C2)nc1,448.09935,[M-H]-,45.0,test,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2ccn[nH]2)c1 +537518,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(-c2ccn[nH]2)c(N2CC[C@@H](O)C2)nc1,448.09935,[M-H]-,60.0,test,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2ccn[nH]2)c1 +537519,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(-c2ccn[nH]2)c(N2CC[C@@H](O)C2)nc1,448.09935,[M-H]-,20.0,test,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2ccn[nH]2)c1 +537520,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(-c2ccn[nH]2)c(N2CC[C@@H](O)C2)nc1,448.09935,[M-H]-,45.0,test,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2ccn[nH]2)c1 +537521,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(-c2ccn[nH]2)c(N2CC[C@@H](O)C2)nc1,484.07603,[M+Cl]-,20.0,test,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2ccn[nH]2)c1 +537522,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(-c2ccn[nH]2)c(N2CC[C@@H](O)C2)nc1,484.07603,[M+Cl]-,20.0,test,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2ccn[nH]2)c1 +537523,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(-c2ccn[nH]2)c(N2CC[C@@H](O)C2)nc1,484.07603,[M+Cl]-,60.0,test,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2ccn[nH]2)c1 +537524,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(-c2ccn[nH]2)c(N2CC[C@@H](O)C2)nc1,484.07603,[M+Cl]-,15.0,test,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2ccn[nH]2)c1 +537525,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(-c2ccn[nH]2)c(N2CC[C@@H](O)C2)nc1,484.07603,[M+Cl]-,20.0,test,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2ccn[nH]2)c1 +537526,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(-c2ccn[nH]2)c(N2CC[C@@H](O)C2)nc1,494.10483,[M+FA]-,20.0,test,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2ccn[nH]2)c1 +537527,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(-c2ccn[nH]2)c(N2CC[C@@H](O)C2)nc1,494.10483,[M+FA]-,20.0,test,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2ccn[nH]2)c1 +537528,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(-c2ccn[nH]2)c(N2CC[C@@H](O)C2)nc1,494.10483,[M+FA]-,60.0,test,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2ccn[nH]2)c1 +537529,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(-c2ccn[nH]2)c(N2CC[C@@H](O)C2)nc1,494.10483,[M+FA]-,15.0,test,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2ccn[nH]2)c1 +537530,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(-c2ccn[nH]2)c(N2CC[C@@H](O)C2)nc1,494.10483,[M+FA]-,20.0,test,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2ccn[nH]2)c1 +537531,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(-c2ccn[nH]2)c(N2CC[C@@H](O)C2)nc1,450.1139,[M+H]+,20.0,test,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2ccn[nH]2)c1 +537532,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(-c2ccn[nH]2)c(N2CC[C@@H](O)C2)nc1,450.1139,[M+H]+,20.0,test,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2ccn[nH]2)c1 +537533,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(-c2ccn[nH]2)c(N2CC[C@@H](O)C2)nc1,450.1139,[M+H]+,60.0,test,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2ccn[nH]2)c1 +537534,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(-c2ccn[nH]2)c(N2CC[C@@H](O)C2)nc1,450.1139,[M+H]+,20.0,test,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2ccn[nH]2)c1 +537535,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(-c2ccn[nH]2)c(N2CC[C@@H](O)C2)nc1,450.1139,[M+H]+,45.0,test,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2ccn[nH]2)c1 +537536,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(-c2ccn[nH]2)c(N2CC[C@@H](O)C2)nc1,450.1139,[M+H]+,60.0,test,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2ccn[nH]2)c1 +537537,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(-c2ccn[nH]2)c(N2CC[C@@H](O)C2)nc1,450.1139,[M+H]+,20.0,test,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2ccn[nH]2)c1 +537538,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(-c2ccn[nH]2)c(N2CC[C@@H](O)C2)nc1,450.1139,[M+H]+,45.0,test,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2ccn[nH]2)c1 +537539,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(-c2ccn[nH]2)c(N2CC[C@@H](O)C2)nc1,450.1139,[M+H]+,20.0,test,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2ccn[nH]2)c1 +537540,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(-c2ccn[nH]2)c(N2CC[C@@H](O)C2)nc1,450.1139,[M+H]+,20.0,test,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2ccn[nH]2)c1 +537541,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(-c2ccn[nH]2)c(N2CC[C@@H](O)C2)nc1,450.1139,[M+H]+,60.0,test,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2ccn[nH]2)c1 +537542,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(-c2ccn[nH]2)c(N2CC[C@@H](O)C2)nc1,450.1139,[M+H]+,20.0,test,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2ccn[nH]2)c1 +537543,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(-c2ccn[nH]2)c(N2CC[C@@H](O)C2)nc1,450.1139,[M+H]+,45.0,test,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2ccn[nH]2)c1 +537544,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(-c2ccn[nH]2)c(N2CC[C@@H](O)C2)nc1,450.1139,[M+H]+,60.0,test,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2ccn[nH]2)c1 +537545,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(-c2ccn[nH]2)c(N2CC[C@@H](O)C2)nc1,450.1139,[M+H]+,20.0,test,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2ccn[nH]2)c1 +537546,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(-c2ccn[nH]2)c(N2CC[C@@H](O)C2)nc1,450.1139,[M+H]+,45.0,test,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2ccn[nH]2)c1 +537547,CC(NC(=O)c1cc2c(ccc(Cl)c2)[nH]1)c1cc(N2CCOC2=O)ccc1,382.09639,[M-H]-,20.0,test,CC(NC(=O)c1cc2cc(Cl)ccc2[nH]1)c1cccc(N2CCOC2=O)c1 +537548,CC(NC(=O)c1cc2c(ccc(Cl)c2)[nH]1)c1cc(N2CCOC2=O)ccc1,382.09639,[M-H]-,20.0,test,CC(NC(=O)c1cc2cc(Cl)ccc2[nH]1)c1cccc(N2CCOC2=O)c1 +537549,CC(NC(=O)c1cc2c(ccc(Cl)c2)[nH]1)c1cc(N2CCOC2=O)ccc1,382.09639,[M-H]-,60.0,test,CC(NC(=O)c1cc2cc(Cl)ccc2[nH]1)c1cccc(N2CCOC2=O)c1 +537550,CC(NC(=O)c1cc2c(ccc(Cl)c2)[nH]1)c1cc(N2CCOC2=O)ccc1,382.09639,[M-H]-,20.0,test,CC(NC(=O)c1cc2cc(Cl)ccc2[nH]1)c1cccc(N2CCOC2=O)c1 +537551,CC(NC(=O)c1cc2c(ccc(Cl)c2)[nH]1)c1cc(N2CCOC2=O)ccc1,382.09639,[M-H]-,45.0,test,CC(NC(=O)c1cc2cc(Cl)ccc2[nH]1)c1cccc(N2CCOC2=O)c1 +537552,CC(NC(=O)c1cc2c(ccc(Cl)c2)[nH]1)c1cc(N2CCOC2=O)ccc1,382.09639,[M-H]-,60.0,test,CC(NC(=O)c1cc2cc(Cl)ccc2[nH]1)c1cccc(N2CCOC2=O)c1 +537553,CC(NC(=O)c1cc2c(ccc(Cl)c2)[nH]1)c1cc(N2CCOC2=O)ccc1,382.09639,[M-H]-,20.0,test,CC(NC(=O)c1cc2cc(Cl)ccc2[nH]1)c1cccc(N2CCOC2=O)c1 +537554,CC(NC(=O)c1cc2c(ccc(Cl)c2)[nH]1)c1cc(N2CCOC2=O)ccc1,382.09639,[M-H]-,45.0,test,CC(NC(=O)c1cc2cc(Cl)ccc2[nH]1)c1cccc(N2CCOC2=O)c1 +537555,CC(NC(=O)c1cc2c(ccc(Cl)c2)[nH]1)c1cc(N2CCOC2=O)ccc1,418.07307,[M+Cl]-,20.0,test,CC(NC(=O)c1cc2cc(Cl)ccc2[nH]1)c1cccc(N2CCOC2=O)c1 +537556,CC(NC(=O)c1cc2c(ccc(Cl)c2)[nH]1)c1cc(N2CCOC2=O)ccc1,418.07307,[M+Cl]-,20.0,test,CC(NC(=O)c1cc2cc(Cl)ccc2[nH]1)c1cccc(N2CCOC2=O)c1 +537557,CC(NC(=O)c1cc2c(ccc(Cl)c2)[nH]1)c1cc(N2CCOC2=O)ccc1,418.07307,[M+Cl]-,60.0,test,CC(NC(=O)c1cc2cc(Cl)ccc2[nH]1)c1cccc(N2CCOC2=O)c1 +537558,CC(NC(=O)c1cc2c(ccc(Cl)c2)[nH]1)c1cc(N2CCOC2=O)ccc1,418.07307,[M+Cl]-,15.0,test,CC(NC(=O)c1cc2cc(Cl)ccc2[nH]1)c1cccc(N2CCOC2=O)c1 +537559,CC(NC(=O)c1cc2c(ccc(Cl)c2)[nH]1)c1cc(N2CCOC2=O)ccc1,418.07307,[M+Cl]-,20.0,test,CC(NC(=O)c1cc2cc(Cl)ccc2[nH]1)c1cccc(N2CCOC2=O)c1 +537560,CC(NC(=O)c1cc2c(ccc(Cl)c2)[nH]1)c1cc(N2CCOC2=O)ccc1,428.10187,[M+FA]-,20.0,test,CC(NC(=O)c1cc2cc(Cl)ccc2[nH]1)c1cccc(N2CCOC2=O)c1 +537561,CC(NC(=O)c1cc2c(ccc(Cl)c2)[nH]1)c1cc(N2CCOC2=O)ccc1,428.10187,[M+FA]-,20.0,test,CC(NC(=O)c1cc2cc(Cl)ccc2[nH]1)c1cccc(N2CCOC2=O)c1 +537562,CC(NC(=O)c1cc2c(ccc(Cl)c2)[nH]1)c1cc(N2CCOC2=O)ccc1,428.10187,[M+FA]-,60.0,test,CC(NC(=O)c1cc2cc(Cl)ccc2[nH]1)c1cccc(N2CCOC2=O)c1 +537563,CC(NC(=O)c1cc2c(ccc(Cl)c2)[nH]1)c1cc(N2CCOC2=O)ccc1,428.10187,[M+FA]-,15.0,test,CC(NC(=O)c1cc2cc(Cl)ccc2[nH]1)c1cccc(N2CCOC2=O)c1 +537564,CC(NC(=O)c1cc2c(ccc(Cl)c2)[nH]1)c1cc(N2CCOC2=O)ccc1,428.10187,[M+FA]-,20.0,test,CC(NC(=O)c1cc2cc(Cl)ccc2[nH]1)c1cccc(N2CCOC2=O)c1 +537565,CC(NC(=O)c1cc2c(ccc(Cl)c2)[nH]1)c1cc(N2CCOC2=O)ccc1,384.11095,[M+H]+,20.0,test,CC(NC(=O)c1cc2cc(Cl)ccc2[nH]1)c1cccc(N2CCOC2=O)c1 +537566,CC(NC(=O)c1cc2c(ccc(Cl)c2)[nH]1)c1cc(N2CCOC2=O)ccc1,384.11095,[M+H]+,20.0,test,CC(NC(=O)c1cc2cc(Cl)ccc2[nH]1)c1cccc(N2CCOC2=O)c1 +537567,CC(NC(=O)c1cc2c(ccc(Cl)c2)[nH]1)c1cc(N2CCOC2=O)ccc1,384.11095,[M+H]+,60.0,test,CC(NC(=O)c1cc2cc(Cl)ccc2[nH]1)c1cccc(N2CCOC2=O)c1 +537568,CC(NC(=O)c1cc2c(ccc(Cl)c2)[nH]1)c1cc(N2CCOC2=O)ccc1,384.11095,[M+H]+,15.0,test,CC(NC(=O)c1cc2cc(Cl)ccc2[nH]1)c1cccc(N2CCOC2=O)c1 +537569,CC(NC(=O)c1cc2c(ccc(Cl)c2)[nH]1)c1cc(N2CCOC2=O)ccc1,384.11095,[M+H]+,20.0,test,CC(NC(=O)c1cc2cc(Cl)ccc2[nH]1)c1cccc(N2CCOC2=O)c1 +537570,CC(NC(=O)c1cc2c(ccc(Cl)c2)[nH]1)c1cc(N2CCOC2=O)ccc1,401.13749,[M+NH4]+,15.0,test,CC(NC(=O)c1cc2cc(Cl)ccc2[nH]1)c1cccc(N2CCOC2=O)c1 +537571,CC(NC(=O)c1cc2c(ccc(Cl)c2)[nH]1)c1cc(N2CCOC2=O)ccc1,401.13749,[M+NH4]+,15.0,test,CC(NC(=O)c1cc2cc(Cl)ccc2[nH]1)c1cccc(N2CCOC2=O)c1 +537572,CC(NC(=O)c1cc2c(ccc(Cl)c2)[nH]1)c1cc(N2CCOC2=O)ccc1,401.13749,[M+NH4]+,20.0,test,CC(NC(=O)c1cc2cc(Cl)ccc2[nH]1)c1cccc(N2CCOC2=O)c1 +537573,CC(NC(=O)c1cc2c(ccc(Cl)c2)[nH]1)c1cc(N2CCOC2=O)ccc1,401.13749,[M+NH4]+,60.0,test,CC(NC(=O)c1cc2cc(Cl)ccc2[nH]1)c1cccc(N2CCOC2=O)c1 +537574,CC(NC(=O)c1cc2c(ccc(Cl)c2)[nH]1)c1cc(N2CCOC2=O)ccc1,401.13749,[M+NH4]+,15.0,test,CC(NC(=O)c1cc2cc(Cl)ccc2[nH]1)c1cccc(N2CCOC2=O)c1 +537575,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2Cl)no1,382.09639,[M-H]-,20.0,test,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2Cl)no1 +537576,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2Cl)no1,382.09639,[M-H]-,20.0,test,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2Cl)no1 +537577,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2Cl)no1,382.09639,[M-H]-,60.0,test,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2Cl)no1 +537578,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2Cl)no1,382.09639,[M-H]-,15.0,test,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2Cl)no1 +537579,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2Cl)no1,382.09639,[M-H]-,20.0,test,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2Cl)no1 +537580,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2Cl)no1,384.11095,[M+H]+,20.0,test,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2Cl)no1 +537581,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2Cl)no1,384.11095,[M+H]+,20.0,test,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2Cl)no1 +537582,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2Cl)no1,384.11095,[M+H]+,60.0,test,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2Cl)no1 +537583,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2Cl)no1,384.11095,[M+H]+,15.0,test,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2Cl)no1 +537584,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2Cl)no1,384.11095,[M+H]+,20.0,test,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2Cl)no1 +537585,CCOc1ccc(-c2cccc(NC(=O)COc3ccc(Cl)cc3)c2)nn1,382.09639,[M-H]-,20.0,test,CCOc1ccc(-c2cccc(NC(=O)COc3ccc(Cl)cc3)c2)nn1 +537586,CCOc1ccc(-c2cccc(NC(=O)COc3ccc(Cl)cc3)c2)nn1,382.09639,[M-H]-,20.0,test,CCOc1ccc(-c2cccc(NC(=O)COc3ccc(Cl)cc3)c2)nn1 +537587,CCOc1ccc(-c2cccc(NC(=O)COc3ccc(Cl)cc3)c2)nn1,382.09639,[M-H]-,60.0,test,CCOc1ccc(-c2cccc(NC(=O)COc3ccc(Cl)cc3)c2)nn1 +537588,CCOc1ccc(-c2cccc(NC(=O)COc3ccc(Cl)cc3)c2)nn1,382.09639,[M-H]-,30.0,test,CCOc1ccc(-c2cccc(NC(=O)COc3ccc(Cl)cc3)c2)nn1 +537589,CCOc1ccc(-c2cccc(NC(=O)COc3ccc(Cl)cc3)c2)nn1,382.09639,[M-H]-,20.0,test,CCOc1ccc(-c2cccc(NC(=O)COc3ccc(Cl)cc3)c2)nn1 +537590,CCOc1ccc(-c2cccc(NC(=O)COc3ccc(Cl)cc3)c2)nn1,382.09639,[M-H]-,30.0,test,CCOc1ccc(-c2cccc(NC(=O)COc3ccc(Cl)cc3)c2)nn1 +537591,CCOc1ccc(-c2cccc(NC(=O)COc3ccc(Cl)cc3)c2)nn1,382.09639,[M-H]-,60.0,test,CCOc1ccc(-c2cccc(NC(=O)COc3ccc(Cl)cc3)c2)nn1 +537592,CCOc1ccc(-c2cccc(NC(=O)COc3ccc(Cl)cc3)c2)nn1,382.09639,[M-H]-,20.0,test,CCOc1ccc(-c2cccc(NC(=O)COc3ccc(Cl)cc3)c2)nn1 +537593,CCOc1ccc(-c2cccc(NC(=O)COc3ccc(Cl)cc3)c2)nn1,418.07307,[M+Cl]-,20.0,test,CCOc1ccc(-c2cccc(NC(=O)COc3ccc(Cl)cc3)c2)nn1 +537594,CCOc1ccc(-c2cccc(NC(=O)COc3ccc(Cl)cc3)c2)nn1,418.07307,[M+Cl]-,20.0,test,CCOc1ccc(-c2cccc(NC(=O)COc3ccc(Cl)cc3)c2)nn1 +537595,CCOc1ccc(-c2cccc(NC(=O)COc3ccc(Cl)cc3)c2)nn1,418.07307,[M+Cl]-,60.0,test,CCOc1ccc(-c2cccc(NC(=O)COc3ccc(Cl)cc3)c2)nn1 +537596,CCOc1ccc(-c2cccc(NC(=O)COc3ccc(Cl)cc3)c2)nn1,418.07307,[M+Cl]-,15.0,test,CCOc1ccc(-c2cccc(NC(=O)COc3ccc(Cl)cc3)c2)nn1 +537597,CCOc1ccc(-c2cccc(NC(=O)COc3ccc(Cl)cc3)c2)nn1,418.07307,[M+Cl]-,20.0,test,CCOc1ccc(-c2cccc(NC(=O)COc3ccc(Cl)cc3)c2)nn1 +537598,CCOc1ccc(-c2cccc(NC(=O)COc3ccc(Cl)cc3)c2)nn1,428.10187,[M+FA]-,20.0,test,CCOc1ccc(-c2cccc(NC(=O)COc3ccc(Cl)cc3)c2)nn1 +537599,CCOc1ccc(-c2cccc(NC(=O)COc3ccc(Cl)cc3)c2)nn1,428.10187,[M+FA]-,20.0,test,CCOc1ccc(-c2cccc(NC(=O)COc3ccc(Cl)cc3)c2)nn1 +537600,CCOc1ccc(-c2cccc(NC(=O)COc3ccc(Cl)cc3)c2)nn1,428.10187,[M+FA]-,60.0,test,CCOc1ccc(-c2cccc(NC(=O)COc3ccc(Cl)cc3)c2)nn1 +537601,CCOc1ccc(-c2cccc(NC(=O)COc3ccc(Cl)cc3)c2)nn1,428.10187,[M+FA]-,15.0,test,CCOc1ccc(-c2cccc(NC(=O)COc3ccc(Cl)cc3)c2)nn1 +537602,CCOc1ccc(-c2cccc(NC(=O)COc3ccc(Cl)cc3)c2)nn1,428.10187,[M+FA]-,20.0,test,CCOc1ccc(-c2cccc(NC(=O)COc3ccc(Cl)cc3)c2)nn1 +537603,COc1ccc(-c2ccc(/C=N/NC(=O)CNc3ccccc3)o2)cc1Cl,382.09639,[M-H]-,20.0,test,COc1ccc(-c2ccc(/C=N/NC(=O)CNc3ccccc3)o2)cc1Cl +537604,COc1ccc(-c2ccc(/C=N/NC(=O)CNc3ccccc3)o2)cc1Cl,382.09639,[M-H]-,20.0,test,COc1ccc(-c2ccc(/C=N/NC(=O)CNc3ccccc3)o2)cc1Cl +537605,COc1ccc(-c2ccc(/C=N/NC(=O)CNc3ccccc3)o2)cc1Cl,382.09639,[M-H]-,60.0,test,COc1ccc(-c2ccc(/C=N/NC(=O)CNc3ccccc3)o2)cc1Cl +537606,COc1ccc(-c2ccc(/C=N/NC(=O)CNc3ccccc3)o2)cc1Cl,382.09639,[M-H]-,30.0,test,COc1ccc(-c2ccc(/C=N/NC(=O)CNc3ccccc3)o2)cc1Cl +537607,COc1ccc(-c2ccc(/C=N/NC(=O)CNc3ccccc3)o2)cc1Cl,382.09639,[M-H]-,20.0,test,COc1ccc(-c2ccc(/C=N/NC(=O)CNc3ccccc3)o2)cc1Cl +537608,COc1ccc(-c2ccc(/C=N/NC(=O)CNc3ccccc3)o2)cc1Cl,382.09639,[M-H]-,20.0,test,COc1ccc(-c2ccc(/C=N/NC(=O)CNc3ccccc3)o2)cc1Cl +537609,COc1ccc(-c2ccc(/C=N/NC(=O)CNc3ccccc3)o2)cc1Cl,382.09639,[M-H]-,30.0,test,COc1ccc(-c2ccc(/C=N/NC(=O)CNc3ccccc3)o2)cc1Cl +537610,COc1ccc(-c2ccc(/C=N/NC(=O)CNc3ccccc3)o2)cc1Cl,382.09639,[M-H]-,60.0,test,COc1ccc(-c2ccc(/C=N/NC(=O)CNc3ccccc3)o2)cc1Cl +537611,COc1ccc(-c2ccc(/C=N/NC(=O)CNc3ccccc3)o2)cc1Cl,418.07307,[M+Cl]-,20.0,test,COc1ccc(-c2ccc(/C=N/NC(=O)CNc3ccccc3)o2)cc1Cl +537612,COc1ccc(-c2ccc(/C=N/NC(=O)CNc3ccccc3)o2)cc1Cl,418.07307,[M+Cl]-,20.0,test,COc1ccc(-c2ccc(/C=N/NC(=O)CNc3ccccc3)o2)cc1Cl +537613,COc1ccc(-c2ccc(/C=N/NC(=O)CNc3ccccc3)o2)cc1Cl,418.07307,[M+Cl]-,60.0,test,COc1ccc(-c2ccc(/C=N/NC(=O)CNc3ccccc3)o2)cc1Cl +537614,COc1ccc(-c2ccc(/C=N/NC(=O)CNc3ccccc3)o2)cc1Cl,418.07307,[M+Cl]-,15.0,test,COc1ccc(-c2ccc(/C=N/NC(=O)CNc3ccccc3)o2)cc1Cl +537615,COc1ccc(-c2ccc(/C=N/NC(=O)CNc3ccccc3)o2)cc1Cl,418.07307,[M+Cl]-,20.0,test,COc1ccc(-c2ccc(/C=N/NC(=O)CNc3ccccc3)o2)cc1Cl +537616,CCOc1ccc(-c2cccc(NC(=O)COc3ccc(Cl)cc3)c2)nn1,384.11095,[M+H]+,20.0,test,CCOc1ccc(-c2cccc(NC(=O)COc3ccc(Cl)cc3)c2)nn1 +537617,CCOc1ccc(-c2cccc(NC(=O)COc3ccc(Cl)cc3)c2)nn1,384.11095,[M+H]+,20.0,test,CCOc1ccc(-c2cccc(NC(=O)COc3ccc(Cl)cc3)c2)nn1 +537618,CCOc1ccc(-c2cccc(NC(=O)COc3ccc(Cl)cc3)c2)nn1,384.11095,[M+H]+,45.0,test,CCOc1ccc(-c2cccc(NC(=O)COc3ccc(Cl)cc3)c2)nn1 +537619,CCOc1ccc(-c2cccc(NC(=O)COc3ccc(Cl)cc3)c2)nn1,384.11095,[M+H]+,60.0,test,CCOc1ccc(-c2cccc(NC(=O)COc3ccc(Cl)cc3)c2)nn1 +537620,CCOc1ccc(-c2cccc(NC(=O)COc3ccc(Cl)cc3)c2)nn1,384.11095,[M+H]+,20.0,test,CCOc1ccc(-c2cccc(NC(=O)COc3ccc(Cl)cc3)c2)nn1 +537621,CCOc1ccc(-c2cccc(NC(=O)COc3ccc(Cl)cc3)c2)nn1,384.11095,[M+H]+,60.0,test,CCOc1ccc(-c2cccc(NC(=O)COc3ccc(Cl)cc3)c2)nn1 +537622,CCOc1ccc(-c2cccc(NC(=O)COc3ccc(Cl)cc3)c2)nn1,384.11095,[M+H]+,45.0,test,CCOc1ccc(-c2cccc(NC(=O)COc3ccc(Cl)cc3)c2)nn1 +537623,CCOc1ccc(-c2cccc(NC(=O)COc3ccc(Cl)cc3)c2)nn1,384.11095,[M+H]+,20.0,test,CCOc1ccc(-c2cccc(NC(=O)COc3ccc(Cl)cc3)c2)nn1 +537624,COc1ccc(-c2ccc(/C=N/NC(=O)CNc3ccccc3)o2)cc1Cl,384.11095,[M+H]+,20.0,test,COc1ccc(-c2ccc(/C=N/NC(=O)CNc3ccccc3)o2)cc1Cl +537625,COc1ccc(-c2ccc(/C=N/NC(=O)CNc3ccccc3)o2)cc1Cl,384.11095,[M+H]+,20.0,test,COc1ccc(-c2ccc(/C=N/NC(=O)CNc3ccccc3)o2)cc1Cl +537626,COc1ccc(-c2ccc(/C=N/NC(=O)CNc3ccccc3)o2)cc1Cl,384.11095,[M+H]+,30.0,test,COc1ccc(-c2ccc(/C=N/NC(=O)CNc3ccccc3)o2)cc1Cl +537627,COc1ccc(-c2ccc(/C=N/NC(=O)CNc3ccccc3)o2)cc1Cl,384.11095,[M+H]+,60.0,test,COc1ccc(-c2ccc(/C=N/NC(=O)CNc3ccccc3)o2)cc1Cl +537628,COc1ccc(-c2ccc(/C=N/NC(=O)CNc3ccccc3)o2)cc1Cl,384.11095,[M+H]+,20.0,test,COc1ccc(-c2ccc(/C=N/NC(=O)CNc3ccccc3)o2)cc1Cl +537629,COc1ccc(-c2ccc(/C=N/NC(=O)CNc3ccccc3)o2)cc1Cl,384.11095,[M+H]+,45.0,test,COc1ccc(-c2ccc(/C=N/NC(=O)CNc3ccccc3)o2)cc1Cl +537630,COc1ccc(-c2ccc(/C=N/NC(=O)CNc3ccccc3)o2)cc1Cl,384.11095,[M+H]+,30.0,test,COc1ccc(-c2ccc(/C=N/NC(=O)CNc3ccccc3)o2)cc1Cl +537631,COc1ccc(-c2ccc(/C=N/NC(=O)CNc3ccccc3)o2)cc1Cl,384.11095,[M+H]+,60.0,test,COc1ccc(-c2ccc(/C=N/NC(=O)CNc3ccccc3)o2)cc1Cl +537632,COc1ccc(-c2ccc(/C=N/NC(=O)CNc3ccccc3)o2)cc1Cl,384.11095,[M+H]+,20.0,test,COc1ccc(-c2ccc(/C=N/NC(=O)CNc3ccccc3)o2)cc1Cl +537633,O=C(Cn1nc(C(=O)N2CCOCC2)c2ccccc21)Nc1ccc(F)cc1F,399.12742,[M-H]-,20.0,test,O=C(Cn1nc(C(=O)N2CCOCC2)c2ccccc21)Nc1ccc(F)cc1F +537634,O=C(Cn1nc(C(=O)N2CCOCC2)c2ccccc21)Nc1ccc(F)cc1F,399.12742,[M-H]-,20.0,test,O=C(Cn1nc(C(=O)N2CCOCC2)c2ccccc21)Nc1ccc(F)cc1F +537635,O=C(Cn1nc(C(=O)N2CCOCC2)c2ccccc21)Nc1ccc(F)cc1F,399.12742,[M-H]-,60.0,test,O=C(Cn1nc(C(=O)N2CCOCC2)c2ccccc21)Nc1ccc(F)cc1F +537636,O=C(Cn1nc(C(=O)N2CCOCC2)c2ccccc21)Nc1ccc(F)cc1F,399.12742,[M-H]-,30.0,test,O=C(Cn1nc(C(=O)N2CCOCC2)c2ccccc21)Nc1ccc(F)cc1F +537637,O=C(Cn1nc(C(=O)N2CCOCC2)c2ccccc21)Nc1ccc(F)cc1F,399.12742,[M-H]-,20.0,test,O=C(Cn1nc(C(=O)N2CCOCC2)c2ccccc21)Nc1ccc(F)cc1F +537638,O=C(Cn1nc(C(=O)N2CCOCC2)c2ccccc21)Nc1ccc(F)cc1F,399.12742,[M-H]-,30.0,test,O=C(Cn1nc(C(=O)N2CCOCC2)c2ccccc21)Nc1ccc(F)cc1F +537639,O=C(Cn1nc(C(=O)N2CCOCC2)c2ccccc21)Nc1ccc(F)cc1F,399.12742,[M-H]-,60.0,test,O=C(Cn1nc(C(=O)N2CCOCC2)c2ccccc21)Nc1ccc(F)cc1F +537640,O=C(Cn1nc(C(=O)N2CCOCC2)c2ccccc21)Nc1ccc(F)cc1F,399.12742,[M-H]-,20.0,test,O=C(Cn1nc(C(=O)N2CCOCC2)c2ccccc21)Nc1ccc(F)cc1F +537641,O=C(Cn1nc(C(=O)N2CCOCC2)c2ccccc21)Nc1ccc(F)cc1F,435.1041,[M+Cl]-,20.0,test,O=C(Cn1nc(C(=O)N2CCOCC2)c2ccccc21)Nc1ccc(F)cc1F +537642,O=C(Cn1nc(C(=O)N2CCOCC2)c2ccccc21)Nc1ccc(F)cc1F,435.1041,[M+Cl]-,20.0,test,O=C(Cn1nc(C(=O)N2CCOCC2)c2ccccc21)Nc1ccc(F)cc1F +537643,O=C(Cn1nc(C(=O)N2CCOCC2)c2ccccc21)Nc1ccc(F)cc1F,435.1041,[M+Cl]-,60.0,test,O=C(Cn1nc(C(=O)N2CCOCC2)c2ccccc21)Nc1ccc(F)cc1F +537644,O=C(Cn1nc(C(=O)N2CCOCC2)c2ccccc21)Nc1ccc(F)cc1F,435.1041,[M+Cl]-,15.0,test,O=C(Cn1nc(C(=O)N2CCOCC2)c2ccccc21)Nc1ccc(F)cc1F +537645,O=C(Cn1nc(C(=O)N2CCOCC2)c2ccccc21)Nc1ccc(F)cc1F,435.1041,[M+Cl]-,20.0,test,O=C(Cn1nc(C(=O)N2CCOCC2)c2ccccc21)Nc1ccc(F)cc1F +537646,O=C(Cn1nc(C(=O)N2CCOCC2)c2ccccc21)Nc1ccc(F)cc1F,435.1041,[M+Cl]-,60.0,test,O=C(Cn1nc(C(=O)N2CCOCC2)c2ccccc21)Nc1ccc(F)cc1F +537647,O=C(Cn1nc(C(=O)N2CCOCC2)c2ccccc21)Nc1ccc(F)cc1F,435.1041,[M+Cl]-,20.0,test,O=C(Cn1nc(C(=O)N2CCOCC2)c2ccccc21)Nc1ccc(F)cc1F +537648,O=C(Cn1nc(C(=O)N2CCOCC2)c2ccccc21)Nc1ccc(F)cc1F,435.1041,[M+Cl]-,15.0,test,O=C(Cn1nc(C(=O)N2CCOCC2)c2ccccc21)Nc1ccc(F)cc1F +537649,O=C(Cn1nc(C(=O)N2CCOCC2)c2ccccc21)Nc1ccc(F)cc1F,401.14197,[M+H]+,20.0,test,O=C(Cn1nc(C(=O)N2CCOCC2)c2ccccc21)Nc1ccc(F)cc1F +537650,O=C(Cn1nc(C(=O)N2CCOCC2)c2ccccc21)Nc1ccc(F)cc1F,401.14197,[M+H]+,20.0,test,O=C(Cn1nc(C(=O)N2CCOCC2)c2ccccc21)Nc1ccc(F)cc1F +537651,O=C(Cn1nc(C(=O)N2CCOCC2)c2ccccc21)Nc1ccc(F)cc1F,401.14197,[M+H]+,60.0,test,O=C(Cn1nc(C(=O)N2CCOCC2)c2ccccc21)Nc1ccc(F)cc1F +537652,O=C(Cn1nc(C(=O)N2CCOCC2)c2ccccc21)Nc1ccc(F)cc1F,401.14197,[M+H]+,30.0,test,O=C(Cn1nc(C(=O)N2CCOCC2)c2ccccc21)Nc1ccc(F)cc1F +537653,O=C(Cn1nc(C(=O)N2CCOCC2)c2ccccc21)Nc1ccc(F)cc1F,401.14197,[M+H]+,20.0,test,O=C(Cn1nc(C(=O)N2CCOCC2)c2ccccc21)Nc1ccc(F)cc1F +537654,O=C(Cn1nc(C(=O)N2CCOCC2)c2ccccc21)Nc1ccc(F)cc1F,401.14197,[M+H]+,60.0,test,O=C(Cn1nc(C(=O)N2CCOCC2)c2ccccc21)Nc1ccc(F)cc1F +537655,O=C(Cn1nc(C(=O)N2CCOCC2)c2ccccc21)Nc1ccc(F)cc1F,401.14197,[M+H]+,30.0,test,O=C(Cn1nc(C(=O)N2CCOCC2)c2ccccc21)Nc1ccc(F)cc1F +537656,O=C(Cn1nc(C(=O)N2CCOCC2)c2ccccc21)Nc1ccc(F)cc1F,401.14197,[M+H]+,20.0,test,O=C(Cn1nc(C(=O)N2CCOCC2)c2ccccc21)Nc1ccc(F)cc1F +537657,Cc1ccc(OCc2ccc(C(=O)Nc3ccc(F)cc3)o2)cc1C,338.1198,[M-H]-,20.0,test,Cc1ccc(OCc2ccc(C(=O)Nc3ccc(F)cc3)o2)cc1C +537658,Cc1ccc(OCc2ccc(C(=O)Nc3ccc(F)cc3)o2)cc1C,338.1198,[M-H]-,20.0,test,Cc1ccc(OCc2ccc(C(=O)Nc3ccc(F)cc3)o2)cc1C +537659,Cc1ccc(OCc2ccc(C(=O)Nc3ccc(F)cc3)o2)cc1C,338.1198,[M-H]-,30.0,test,Cc1ccc(OCc2ccc(C(=O)Nc3ccc(F)cc3)o2)cc1C +537660,Cc1ccc(OCc2ccc(C(=O)Nc3ccc(F)cc3)o2)cc1C,338.1198,[M-H]-,20.0,test,Cc1ccc(OCc2ccc(C(=O)Nc3ccc(F)cc3)o2)cc1C +537661,Cc1ccc(OCc2ccc(C(=O)Nc3ccc(F)cc3)o2)cc1C,384.12527,[M+FA]-,20.0,test,Cc1ccc(OCc2ccc(C(=O)Nc3ccc(F)cc3)o2)cc1C +537662,Cc1ccc(OCc2ccc(C(=O)Nc3ccc(F)cc3)o2)cc1C,384.12527,[M+FA]-,20.0,test,Cc1ccc(OCc2ccc(C(=O)Nc3ccc(F)cc3)o2)cc1C +537663,Cc1ccc(OCc2ccc(C(=O)Nc3ccc(F)cc3)o2)cc1C,384.12527,[M+FA]-,60.0,test,Cc1ccc(OCc2ccc(C(=O)Nc3ccc(F)cc3)o2)cc1C +537664,Cc1ccc(OCc2ccc(C(=O)Nc3ccc(F)cc3)o2)cc1C,384.12527,[M+FA]-,15.0,test,Cc1ccc(OCc2ccc(C(=O)Nc3ccc(F)cc3)o2)cc1C +537665,Cc1ccc(OCc2ccc(C(=O)Nc3ccc(F)cc3)o2)cc1C,384.12527,[M+FA]-,20.0,test,Cc1ccc(OCc2ccc(C(=O)Nc3ccc(F)cc3)o2)cc1C +537666,Cc1ccc(CNC(=O)c2ccc(COc3ccc(F)cc3)o2)cc1,340.13435,[M+H]+,20.0,test,Cc1ccc(CNC(=O)c2ccc(COc3ccc(F)cc3)o2)cc1 +537667,Cc1ccc(CNC(=O)c2ccc(COc3ccc(F)cc3)o2)cc1,340.13435,[M+H]+,20.0,test,Cc1ccc(CNC(=O)c2ccc(COc3ccc(F)cc3)o2)cc1 +537668,Cc1ccc(CNC(=O)c2ccc(COc3ccc(F)cc3)o2)cc1,340.13435,[M+H]+,60.0,test,Cc1ccc(CNC(=O)c2ccc(COc3ccc(F)cc3)o2)cc1 +537669,Cc1ccc(CNC(=O)c2ccc(COc3ccc(F)cc3)o2)cc1,340.13435,[M+H]+,30.0,test,Cc1ccc(CNC(=O)c2ccc(COc3ccc(F)cc3)o2)cc1 +537670,Cc1ccc(CNC(=O)c2ccc(COc3ccc(F)cc3)o2)cc1,340.13435,[M+H]+,20.0,test,Cc1ccc(CNC(=O)c2ccc(COc3ccc(F)cc3)o2)cc1 +537671,Cc1ccc(CNC(=O)c2ccc(COc3ccc(F)cc3)o2)cc1,340.13435,[M+H]+,60.0,test,Cc1ccc(CNC(=O)c2ccc(COc3ccc(F)cc3)o2)cc1 +537672,Cc1ccc(CNC(=O)c2ccc(COc3ccc(F)cc3)o2)cc1,340.13435,[M+H]+,30.0,test,Cc1ccc(CNC(=O)c2ccc(COc3ccc(F)cc3)o2)cc1 +537673,Cc1ccc(CNC(=O)c2ccc(COc3ccc(F)cc3)o2)cc1,340.13435,[M+H]+,20.0,test,Cc1ccc(CNC(=O)c2ccc(COc3ccc(F)cc3)o2)cc1 +537674,COCCn1cc(C(=O)c2ccc(C)cc2)c(=O)c2cc(F)ccc21,340.13435,[M+H]+,20.0,test,COCCn1cc(C(=O)c2ccc(C)cc2)c(=O)c2cc(F)ccc21 +537675,COCCn1cc(C(=O)c2ccc(C)cc2)c(=O)c2cc(F)ccc21,340.13435,[M+H]+,20.0,test,COCCn1cc(C(=O)c2ccc(C)cc2)c(=O)c2cc(F)ccc21 +537676,COCCn1cc(C(=O)c2ccc(C)cc2)c(=O)c2cc(F)ccc21,340.13435,[M+H]+,45.0,test,COCCn1cc(C(=O)c2ccc(C)cc2)c(=O)c2cc(F)ccc21 +537677,COCCn1cc(C(=O)c2ccc(C)cc2)c(=O)c2cc(F)ccc21,340.13435,[M+H]+,60.0,test,COCCn1cc(C(=O)c2ccc(C)cc2)c(=O)c2cc(F)ccc21 +537678,COCCn1cc(C(=O)c2ccc(C)cc2)c(=O)c2cc(F)ccc21,340.13435,[M+H]+,20.0,test,COCCn1cc(C(=O)c2ccc(C)cc2)c(=O)c2cc(F)ccc21 +537679,COCCn1cc(C(=O)c2ccc(C)cc2)c(=O)c2cc(F)ccc21,340.13435,[M+H]+,20.0,test,COCCn1cc(C(=O)c2ccc(C)cc2)c(=O)c2cc(F)ccc21 +537680,COCCn1cc(C(=O)c2ccc(C)cc2)c(=O)c2cc(F)ccc21,340.13435,[M+H]+,45.0,test,COCCn1cc(C(=O)c2ccc(C)cc2)c(=O)c2cc(F)ccc21 +537681,COCCn1cc(C(=O)c2ccc(C)cc2)c(=O)c2cc(F)ccc21,340.13435,[M+H]+,60.0,test,COCCn1cc(C(=O)c2ccc(C)cc2)c(=O)c2cc(F)ccc21 +537682,Cc1ccc(OCc2ccc(C(=O)Nc3ccc(F)cc3)o2)cc1C,340.13435,[M+H]+,20.0,test,Cc1ccc(OCc2ccc(C(=O)Nc3ccc(F)cc3)o2)cc1C +537683,Cc1ccc(OCc2ccc(C(=O)Nc3ccc(F)cc3)o2)cc1C,340.13435,[M+H]+,20.0,test,Cc1ccc(OCc2ccc(C(=O)Nc3ccc(F)cc3)o2)cc1C +537684,Cc1ccc(OCc2ccc(C(=O)Nc3ccc(F)cc3)o2)cc1C,340.13435,[M+H]+,60.0,test,Cc1ccc(OCc2ccc(C(=O)Nc3ccc(F)cc3)o2)cc1C +537685,Cc1ccc(OCc2ccc(C(=O)Nc3ccc(F)cc3)o2)cc1C,340.13435,[M+H]+,15.0,test,Cc1ccc(OCc2ccc(C(=O)Nc3ccc(F)cc3)o2)cc1C +537686,Cc1ccc(OCc2ccc(C(=O)Nc3ccc(F)cc3)o2)cc1C,340.13435,[M+H]+,20.0,test,Cc1ccc(OCc2ccc(C(=O)Nc3ccc(F)cc3)o2)cc1C +537687,Cc1ccc(OCc2ccc(C(=O)Nc3ccc(F)cc3)o2)cc1C,340.13435,[M+H]+,20.0,test,Cc1ccc(OCc2ccc(C(=O)Nc3ccc(F)cc3)o2)cc1C +537688,Cc1ccc(OCc2ccc(C(=O)Nc3ccc(F)cc3)o2)cc1C,340.13435,[M+H]+,15.0,test,Cc1ccc(OCc2ccc(C(=O)Nc3ccc(F)cc3)o2)cc1C +537689,Cc1ccc(OCc2ccc(C(=O)Nc3ccc(F)cc3)o2)cc1C,340.13435,[M+H]+,60.0,test,Cc1ccc(OCc2ccc(C(=O)Nc3ccc(F)cc3)o2)cc1C +537690,COc1ccc(S(=O)(=O)/N=C2\C=CC=C\C2=C/C=C2C=CN(O)C=C2)cc1,381.09145,[M-H]-,20.0,test,COc1ccc(S(=O)(=O)/N=C2\C=CC=C\C2=C/C=C2C=CN(O)C=C2)cc1 +537691,COc1ccc(S(=O)(=O)/N=C2\C=CC=C\C2=C/C=C2C=CN(O)C=C2)cc1,381.09145,[M-H]-,20.0,test,COc1ccc(S(=O)(=O)/N=C2\C=CC=C\C2=C/C=C2C=CN(O)C=C2)cc1 +537692,COc1ccc(S(=O)(=O)/N=C2\C=CC=C\C2=C/C=C2C=CN(O)C=C2)cc1,381.09145,[M-H]-,60.0,test,COc1ccc(S(=O)(=O)/N=C2\C=CC=C\C2=C/C=C2C=CN(O)C=C2)cc1 +537693,COc1ccc(S(=O)(=O)/N=C2\C=CC=C\C2=C/C=C2C=CN(O)C=C2)cc1,381.09145,[M-H]-,20.0,test,COc1ccc(S(=O)(=O)/N=C2\C=CC=C\C2=C/C=C2C=CN(O)C=C2)cc1 +537694,COc1ccc(S(=O)(=O)/N=C2\C=CC=C\C2=C/C=C2C=CN(O)C=C2)cc1,381.09145,[M-H]-,45.0,test,COc1ccc(S(=O)(=O)/N=C2\C=CC=C\C2=C/C=C2C=CN(O)C=C2)cc1 +537695,COc1ccc(S(=O)(=O)/N=C2\C=CC=C\C2=C/C=C2C=CN(O)C=C2)cc1,381.09145,[M-H]-,60.0,test,COc1ccc(S(=O)(=O)/N=C2\C=CC=C\C2=C/C=C2C=CN(O)C=C2)cc1 +537696,COc1ccc(S(=O)(=O)/N=C2\C=CC=C\C2=C/C=C2C=CN(O)C=C2)cc1,381.09145,[M-H]-,20.0,test,COc1ccc(S(=O)(=O)/N=C2\C=CC=C\C2=C/C=C2C=CN(O)C=C2)cc1 +537697,COc1ccc(S(=O)(=O)/N=C2\C=CC=C\C2=C/C=C2C=CN(O)C=C2)cc1,381.09145,[M-H]-,45.0,test,COc1ccc(S(=O)(=O)/N=C2\C=CC=C\C2=C/C=C2C=CN(O)C=C2)cc1 +537698,COc1ccc(S(=O)(=O)/N=C2\C=CC=C\C2=C/C=C2C=CN(O)C=C2)cc1,383.106,[M+H]+,20.0,test,COc1ccc(S(=O)(=O)/N=C2\C=CC=C\C2=C/C=C2C=CN(O)C=C2)cc1 +537699,COc1ccc(S(=O)(=O)/N=C2\C=CC=C\C2=C/C=C2C=CN(O)C=C2)cc1,383.106,[M+H]+,20.0,test,COc1ccc(S(=O)(=O)/N=C2\C=CC=C\C2=C/C=C2C=CN(O)C=C2)cc1 +537700,COc1ccc(S(=O)(=O)/N=C2\C=CC=C\C2=C/C=C2C=CN(O)C=C2)cc1,383.106,[M+H]+,60.0,test,COc1ccc(S(=O)(=O)/N=C2\C=CC=C\C2=C/C=C2C=CN(O)C=C2)cc1 +537701,COc1ccc(S(=O)(=O)/N=C2\C=CC=C\C2=C/C=C2C=CN(O)C=C2)cc1,383.106,[M+H]+,20.0,test,COc1ccc(S(=O)(=O)/N=C2\C=CC=C\C2=C/C=C2C=CN(O)C=C2)cc1 +537702,COc1ccc(S(=O)(=O)/N=C2\C=CC=C\C2=C/C=C2C=CN(O)C=C2)cc1,383.106,[M+H]+,45.0,test,COc1ccc(S(=O)(=O)/N=C2\C=CC=C\C2=C/C=C2C=CN(O)C=C2)cc1 +537703,COc1cccc2c(SCC(=O)Nc3ccc4c(c3)OCCO4)nccc12,383.106,[M+H]+,20.0,test,COc1cccc2c(SCC(=O)Nc3ccc4c(c3)OCCO4)nccc12 +537704,COc1cccc2c(SCC(=O)Nc3ccc4c(c3)OCCO4)nccc12,383.106,[M+H]+,20.0,test,COc1cccc2c(SCC(=O)Nc3ccc4c(c3)OCCO4)nccc12 +537705,COc1cccc2c(SCC(=O)Nc3ccc4c(c3)OCCO4)nccc12,383.106,[M+H]+,60.0,test,COc1cccc2c(SCC(=O)Nc3ccc4c(c3)OCCO4)nccc12 +537706,COc1cccc2c(SCC(=O)Nc3ccc4c(c3)OCCO4)nccc12,383.106,[M+H]+,15.0,test,COc1cccc2c(SCC(=O)Nc3ccc4c(c3)OCCO4)nccc12 +537707,COc1cccc2c(SCC(=O)Nc3ccc4c(c3)OCCO4)nccc12,383.106,[M+H]+,20.0,test,COc1cccc2c(SCC(=O)Nc3ccc4c(c3)OCCO4)nccc12 +537708,COc1cccc2c(SCC(=O)Nc3ccc4c(c3)OCCO4)nccc12,383.106,[M+H]+,60.0,test,COc1cccc2c(SCC(=O)Nc3ccc4c(c3)OCCO4)nccc12 +537709,COc1cccc2c(SCC(=O)Nc3ccc4c(c3)OCCO4)nccc12,383.106,[M+H]+,15.0,test,COc1cccc2c(SCC(=O)Nc3ccc4c(c3)OCCO4)nccc12 +537710,COc1cccc2c(SCC(=O)Nc3ccc4c(c3)OCCO4)nccc12,383.106,[M+H]+,20.0,test,COc1cccc2c(SCC(=O)Nc3ccc4c(c3)OCCO4)nccc12 +537711,CCc1c(-c2ccc(O)cc2)c(N)ncc1-c1cc2c(cc1)[nH]nc2,329.14078,[M-H]-,20.0,test,CCc1c(-c2ccc3[nH]ncc3c2)cnc(N)c1-c1ccc(O)cc1 +537712,CCc1c(-c2ccc(O)cc2)c(N)ncc1-c1cc2c(cc1)[nH]nc2,329.14078,[M-H]-,20.0,test,CCc1c(-c2ccc3[nH]ncc3c2)cnc(N)c1-c1ccc(O)cc1 +537713,CCc1c(-c2ccc(O)cc2)c(N)ncc1-c1cc2c(cc1)[nH]nc2,329.14078,[M-H]-,60.0,test,CCc1c(-c2ccc3[nH]ncc3c2)cnc(N)c1-c1ccc(O)cc1 +537714,CCc1c(-c2ccc(O)cc2)c(N)ncc1-c1cc2c(cc1)[nH]nc2,329.14078,[M-H]-,60.0,test,CCc1c(-c2ccc3[nH]ncc3c2)cnc(N)c1-c1ccc(O)cc1 +537715,C[C@@H](Nc1c2cc(-c3ccc(O)cc3)[nH]c2ncn1)c1ccccc1,329.14078,[M-H]-,20.0,test,C[C@@H](Nc1ncnc2[nH]c(-c3ccc(O)cc3)cc12)c1ccccc1 +537716,C[C@@H](Nc1c2cc(-c3ccc(O)cc3)[nH]c2ncn1)c1ccccc1,329.14078,[M-H]-,20.0,test,C[C@@H](Nc1ncnc2[nH]c(-c3ccc(O)cc3)cc12)c1ccccc1 +537717,C[C@@H](Nc1c2cc(-c3ccc(O)cc3)[nH]c2ncn1)c1ccccc1,329.14078,[M-H]-,60.0,test,C[C@@H](Nc1ncnc2[nH]c(-c3ccc(O)cc3)cc12)c1ccccc1 +537718,C[C@@H](Nc1c2cc(-c3ccc(O)cc3)[nH]c2ncn1)c1ccccc1,329.14078,[M-H]-,30.0,test,C[C@@H](Nc1ncnc2[nH]c(-c3ccc(O)cc3)cc12)c1ccccc1 +537719,C[C@@H](Nc1c2cc(-c3ccc(O)cc3)[nH]c2ncn1)c1ccccc1,329.14078,[M-H]-,20.0,test,C[C@@H](Nc1ncnc2[nH]c(-c3ccc(O)cc3)cc12)c1ccccc1 +537720,CCc1c(-c2ccc(O)cc2)c(N)ncc1-c1cc2c(cc1)[nH]nc2,331.15534,[M+H]+,20.0,test,CCc1c(-c2ccc3[nH]ncc3c2)cnc(N)c1-c1ccc(O)cc1 +537721,CCc1c(-c2ccc(O)cc2)c(N)ncc1-c1cc2c(cc1)[nH]nc2,331.15534,[M+H]+,20.0,test,CCc1c(-c2ccc3[nH]ncc3c2)cnc(N)c1-c1ccc(O)cc1 +537722,CCc1c(-c2ccc(O)cc2)c(N)ncc1-c1cc2c(cc1)[nH]nc2,331.15534,[M+H]+,60.0,test,CCc1c(-c2ccc3[nH]ncc3c2)cnc(N)c1-c1ccc(O)cc1 +537723,CCc1c(-c2ccc(O)cc2)c(N)ncc1-c1cc2c(cc1)[nH]nc2,331.15534,[M+H]+,20.0,test,CCc1c(-c2ccc3[nH]ncc3c2)cnc(N)c1-c1ccc(O)cc1 +537724,CCc1c(-c2ccc(O)cc2)c(N)ncc1-c1cc2c(cc1)[nH]nc2,331.15534,[M+H]+,60.0,test,CCc1c(-c2ccc3[nH]ncc3c2)cnc(N)c1-c1ccc(O)cc1 +537725,CCc1c(-c2ccc(O)cc2)c(N)ncc1-c1cc2c(cc1)[nH]nc2,331.15534,[M+H]+,20.0,test,CCc1c(-c2ccc3[nH]ncc3c2)cnc(N)c1-c1ccc(O)cc1 +537726,C[C@@H](Nc1c2cc(-c3ccc(O)cc3)[nH]c2ncn1)c1ccccc1,331.15534,[M+H]+,20.0,test,C[C@@H](Nc1ncnc2[nH]c(-c3ccc(O)cc3)cc12)c1ccccc1 +537727,C[C@@H](Nc1c2cc(-c3ccc(O)cc3)[nH]c2ncn1)c1ccccc1,331.15534,[M+H]+,20.0,test,C[C@@H](Nc1ncnc2[nH]c(-c3ccc(O)cc3)cc12)c1ccccc1 +537728,C[C@@H](Nc1c2cc(-c3ccc(O)cc3)[nH]c2ncn1)c1ccccc1,331.15534,[M+H]+,60.0,test,C[C@@H](Nc1ncnc2[nH]c(-c3ccc(O)cc3)cc12)c1ccccc1 +537729,C[C@@H](Nc1c2cc(-c3ccc(O)cc3)[nH]c2ncn1)c1ccccc1,331.15534,[M+H]+,30.0,test,C[C@@H](Nc1ncnc2[nH]c(-c3ccc(O)cc3)cc12)c1ccccc1 +537730,C[C@@H](Nc1c2cc(-c3ccc(O)cc3)[nH]c2ncn1)c1ccccc1,331.15534,[M+H]+,20.0,test,C[C@@H](Nc1ncnc2[nH]c(-c3ccc(O)cc3)cc12)c1ccccc1 +537731,C[C@@H](Nc1c2cc(-c3ccc(O)cc3)[nH]c2ncn1)c1ccccc1,331.15534,[M+H]+,60.0,test,C[C@@H](Nc1ncnc2[nH]c(-c3ccc(O)cc3)cc12)c1ccccc1 +537732,C[C@@H](Nc1c2cc(-c3ccc(O)cc3)[nH]c2ncn1)c1ccccc1,331.15534,[M+H]+,30.0,test,C[C@@H](Nc1ncnc2[nH]c(-c3ccc(O)cc3)cc12)c1ccccc1 +537733,C[C@@H](Nc1c2cc(-c3ccc(O)cc3)[nH]c2ncn1)c1ccccc1,331.15534,[M+H]+,20.0,test,C[C@@H](Nc1ncnc2[nH]c(-c3ccc(O)cc3)cc12)c1ccccc1 +537734,CCn1nc(NC(=O)c2ccc(C)cc2)c2cc3ccccc3nc21,365.11746,[M+Cl]-,20.0,test,CCn1nc(NC(=O)c2ccc(C)cc2)c2cc3ccccc3nc21 +537735,CCn1nc(NC(=O)c2ccc(C)cc2)c2cc3ccccc3nc21,365.11746,[M+Cl]-,20.0,test,CCn1nc(NC(=O)c2ccc(C)cc2)c2cc3ccccc3nc21 +537736,CCn1nc(NC(=O)c2ccc(C)cc2)c2cc3ccccc3nc21,365.11746,[M+Cl]-,60.0,test,CCn1nc(NC(=O)c2ccc(C)cc2)c2cc3ccccc3nc21 +537737,CCn1nc(NC(=O)c2ccc(C)cc2)c2cc3ccccc3nc21,365.11746,[M+Cl]-,15.0,test,CCn1nc(NC(=O)c2ccc(C)cc2)c2cc3ccccc3nc21 +537738,CCn1nc(NC(=O)c2ccc(C)cc2)c2cc3ccccc3nc21,365.11746,[M+Cl]-,20.0,test,CCn1nc(NC(=O)c2ccc(C)cc2)c2cc3ccccc3nc21 +537739,c1cnc2nc(C3CCN(c4nccc5occc45)CC3)ccc2c1,331.15534,[M+H]+,20.0,test,c1cnc2nc(C3CCN(c4nccc5occc45)CC3)ccc2c1 +537740,c1cnc2nc(C3CCN(c4nccc5occc45)CC3)ccc2c1,331.15534,[M+H]+,20.0,test,c1cnc2nc(C3CCN(c4nccc5occc45)CC3)ccc2c1 +537741,c1cnc2nc(C3CCN(c4nccc5occc45)CC3)ccc2c1,331.15534,[M+H]+,45.0,test,c1cnc2nc(C3CCN(c4nccc5occc45)CC3)ccc2c1 +537742,c1cnc2nc(C3CCN(c4nccc5occc45)CC3)ccc2c1,331.15534,[M+H]+,60.0,test,c1cnc2nc(C3CCN(c4nccc5occc45)CC3)ccc2c1 +537743,c1cnc2nc(C3CCN(c4nccc5occc45)CC3)ccc2c1,331.15534,[M+H]+,20.0,test,c1cnc2nc(C3CCN(c4nccc5occc45)CC3)ccc2c1 +537744,c1cnc2nc(C3CCN(c4nccc5occc45)CC3)ccc2c1,331.15534,[M+H]+,60.0,test,c1cnc2nc(C3CCN(c4nccc5occc45)CC3)ccc2c1 +537745,c1cnc2nc(C3CCN(c4nccc5occc45)CC3)ccc2c1,331.15534,[M+H]+,45.0,test,c1cnc2nc(C3CCN(c4nccc5occc45)CC3)ccc2c1 +537746,c1cnc2nc(C3CCN(c4nccc5occc45)CC3)ccc2c1,331.15534,[M+H]+,20.0,test,c1cnc2nc(C3CCN(c4nccc5occc45)CC3)ccc2c1 +537747,CCn1nc(NC(=O)c2ccc(C)cc2)c2cc3ccccc3nc21,331.15534,[M+H]+,20.0,test,CCn1nc(NC(=O)c2ccc(C)cc2)c2cc3ccccc3nc21 +537748,CCn1nc(NC(=O)c2ccc(C)cc2)c2cc3ccccc3nc21,331.15534,[M+H]+,20.0,test,CCn1nc(NC(=O)c2ccc(C)cc2)c2cc3ccccc3nc21 +537749,CCn1nc(NC(=O)c2ccc(C)cc2)c2cc3ccccc3nc21,331.15534,[M+H]+,60.0,test,CCn1nc(NC(=O)c2ccc(C)cc2)c2cc3ccccc3nc21 +537750,CCn1nc(NC(=O)c2ccc(C)cc2)c2cc3ccccc3nc21,331.15534,[M+H]+,20.0,test,CCn1nc(NC(=O)c2ccc(C)cc2)c2cc3ccccc3nc21 +537751,CCn1nc(NC(=O)c2ccc(C)cc2)c2cc3ccccc3nc21,331.15534,[M+H]+,60.0,test,CCn1nc(NC(=O)c2ccc(C)cc2)c2cc3ccccc3nc21 +537752,CCn1nc(NC(=O)c2ccc(C)cc2)c2cc3ccccc3nc21,331.15534,[M+H]+,20.0,test,CCn1nc(NC(=O)c2ccc(C)cc2)c2cc3ccccc3nc21 +537753,c1ccc(-n2ncc3c(N4CCC(c5ccccn5)C4)ncnc32)cc1,343.16657,[M+H]+,20.0,test,c1ccc(-n2ncc3c(N4CCC(c5ccccn5)C4)ncnc32)cc1 +537754,c1ccc(-n2ncc3c(N4CCC(c5ccccn5)C4)ncnc32)cc1,343.16657,[M+H]+,20.0,test,c1ccc(-n2ncc3c(N4CCC(c5ccccn5)C4)ncnc32)cc1 +537755,c1ccc(-n2ncc3c(N4CCC(c5ccccn5)C4)ncnc32)cc1,343.16657,[M+H]+,60.0,test,c1ccc(-n2ncc3c(N4CCC(c5ccccn5)C4)ncnc32)cc1 +537756,c1ccc(-n2ncc3c(N4CCC(c5ccccn5)C4)ncnc32)cc1,343.16657,[M+H]+,20.0,test,c1ccc(-n2ncc3c(N4CCC(c5ccccn5)C4)ncnc32)cc1 +537757,c1ccc(-n2ncc3c(N4CCC(c5ccccn5)C4)ncnc32)cc1,343.16657,[M+H]+,45.0,test,c1ccc(-n2ncc3c(N4CCC(c5ccccn5)C4)ncnc32)cc1 +537758,Cc1ccc(-c2c(-c3ccc(C)cc3)nc3c(N)nnc(N)c3n2)cc1,343.16657,[M+H]+,20.0,test,Cc1ccc(-c2nc3c(N)nnc(N)c3nc2-c2ccc(C)cc2)cc1 +537759,Cc1ccc(-c2c(-c3ccc(C)cc3)nc3c(N)nnc(N)c3n2)cc1,343.16657,[M+H]+,20.0,test,Cc1ccc(-c2nc3c(N)nnc(N)c3nc2-c2ccc(C)cc2)cc1 +537760,Cc1ccc(-c2c(-c3ccc(C)cc3)nc3c(N)nnc(N)c3n2)cc1,343.16657,[M+H]+,60.0,test,Cc1ccc(-c2nc3c(N)nnc(N)c3nc2-c2ccc(C)cc2)cc1 +537761,Cc1ccc(-c2c(-c3ccc(C)cc3)nc3c(N)nnc(N)c3n2)cc1,343.16657,[M+H]+,20.0,test,Cc1ccc(-c2nc3c(N)nnc(N)c3nc2-c2ccc(C)cc2)cc1 +537762,Cc1ccc(-c2c(-c3ccc(C)cc3)nc3c(N)nnc(N)c3n2)cc1,343.16657,[M+H]+,75.0,test,Cc1ccc(-c2nc3c(N)nnc(N)c3nc2-c2ccc(C)cc2)cc1 +537763,Cc1ccc(-c2c(-c3ccc(C)cc3)nc3c(N)nnc(N)c3n2)cc1,343.16657,[M+H]+,60.0,test,Cc1ccc(-c2nc3c(N)nnc(N)c3nc2-c2ccc(C)cc2)cc1 +537764,Cc1ccc(-c2c(-c3ccc(C)cc3)nc3c(N)nnc(N)c3n2)cc1,343.16657,[M+H]+,20.0,test,Cc1ccc(-c2nc3c(N)nnc(N)c3nc2-c2ccc(C)cc2)cc1 +537765,Cc1ccc(-c2c(-c3ccc(C)cc3)nc3c(N)nnc(N)c3n2)cc1,343.16657,[M+H]+,75.0,test,Cc1ccc(-c2nc3c(N)nnc(N)c3nc2-c2ccc(C)cc2)cc1 +537766,c1ccc(Cn2nnc3c(N4CCCc5ccccc54)ncnc32)cc1,343.16657,[M+H]+,20.0,test,c1ccc(Cn2nnc3c(N4CCCc5ccccc54)ncnc32)cc1 +537767,c1ccc(Cn2nnc3c(N4CCCc5ccccc54)ncnc32)cc1,343.16657,[M+H]+,20.0,test,c1ccc(Cn2nnc3c(N4CCCc5ccccc54)ncnc32)cc1 +537768,c1ccc(Cn2nnc3c(N4CCCc5ccccc54)ncnc32)cc1,343.16657,[M+H]+,45.0,test,c1ccc(Cn2nnc3c(N4CCCc5ccccc54)ncnc32)cc1 +537769,c1ccc(Cn2nnc3c(N4CCCc5ccccc54)ncnc32)cc1,343.16657,[M+H]+,60.0,test,c1ccc(Cn2nnc3c(N4CCCc5ccccc54)ncnc32)cc1 +537770,c1ccc(Cn2nnc3c(N4CCCc5ccccc54)ncnc32)cc1,343.16657,[M+H]+,20.0,test,c1ccc(Cn2nnc3c(N4CCCc5ccccc54)ncnc32)cc1 +537771,c1ccc(Cn2nnc3c(N4CCCc5ccccc54)ncnc32)cc1,343.16657,[M+H]+,45.0,test,c1ccc(Cn2nnc3c(N4CCCc5ccccc54)ncnc32)cc1 +537772,c1ccc(Cn2nnc3c(N4CCCc5ccccc54)ncnc32)cc1,343.16657,[M+H]+,60.0,test,c1ccc(Cn2nnc3c(N4CCCc5ccccc54)ncnc32)cc1 +537773,c1ccc(Cn2nnc3c(N4CCCc5ccccc54)ncnc32)cc1,343.16657,[M+H]+,20.0,test,c1ccc(Cn2nnc3c(N4CCCc5ccccc54)ncnc32)cc1 +537774,Cc1ccc(-c2nc3c(N)nnc(N)c3nc2-c2ccc(C)cc2)cc1,343.16657,[M+H]+,20.0,test,Cc1ccc(-c2nc3c(N)nnc(N)c3nc2-c2ccc(C)cc2)cc1 +537775,Cc1ccc(-c2nc3c(N)nnc(N)c3nc2-c2ccc(C)cc2)cc1,343.16657,[M+H]+,20.0,test,Cc1ccc(-c2nc3c(N)nnc(N)c3nc2-c2ccc(C)cc2)cc1 +537776,Cc1ccc(-c2nc3c(N)nnc(N)c3nc2-c2ccc(C)cc2)cc1,343.16657,[M+H]+,75.0,test,Cc1ccc(-c2nc3c(N)nnc(N)c3nc2-c2ccc(C)cc2)cc1 +537777,Cc1ccc(-c2nc3c(N)nnc(N)c3nc2-c2ccc(C)cc2)cc1,343.16657,[M+H]+,60.0,test,Cc1ccc(-c2nc3c(N)nnc(N)c3nc2-c2ccc(C)cc2)cc1 +537778,Cc1ccc(-c2nc3c(N)nnc(N)c3nc2-c2ccc(C)cc2)cc1,343.16657,[M+H]+,20.0,test,Cc1ccc(-c2nc3c(N)nnc(N)c3nc2-c2ccc(C)cc2)cc1 +537779,Cc1ccc(-c2nc3c(N)nnc(N)c3nc2-c2ccc(C)cc2)cc1,343.16657,[M+H]+,60.0,test,Cc1ccc(-c2nc3c(N)nnc(N)c3nc2-c2ccc(C)cc2)cc1 +537780,Cc1ccc(-c2nc3c(N)nnc(N)c3nc2-c2ccc(C)cc2)cc1,343.16657,[M+H]+,75.0,test,Cc1ccc(-c2nc3c(N)nnc(N)c3nc2-c2ccc(C)cc2)cc1 +537781,COC(=O)c1cc(OC)c2OCOc2c1-c1c2OCOc2c(OC)cc1C(=O)OC,419.09727,[M+H]+,20.0,test,COC(=O)c1cc(OC)c2c(c1-c1c(C(=O)OC)cc(OC)c3c1OCO3)OCO2 +537782,COC(=O)c1cc(OC)c2OCOc2c1-c1c2OCOc2c(OC)cc1C(=O)OC,419.09727,[M+H]+,20.0,test,COC(=O)c1cc(OC)c2c(c1-c1c(C(=O)OC)cc(OC)c3c1OCO3)OCO2 +537783,COC(=O)c1cc(OC)c2OCOc2c1-c1c2OCOc2c(OC)cc1C(=O)OC,419.09727,[M+H]+,60.0,test,COC(=O)c1cc(OC)c2c(c1-c1c(C(=O)OC)cc(OC)c3c1OCO3)OCO2 +537784,COC(=O)c1cc(OC)c2OCOc2c1-c1c2OCOc2c(OC)cc1C(=O)OC,419.09727,[M+H]+,15.0,test,COC(=O)c1cc(OC)c2c(c1-c1c(C(=O)OC)cc(OC)c3c1OCO3)OCO2 +537785,COC(=O)c1cc(OC)c2OCOc2c1-c1c2OCOc2c(OC)cc1C(=O)OC,419.09727,[M+H]+,20.0,test,COC(=O)c1cc(OC)c2c(c1-c1c(C(=O)OC)cc(OC)c3c1OCO3)OCO2 +537786,O=c1c(O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,417.08272,[M-H]-,20.0,test,O=c1c(O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 +537787,O=c1c(O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,417.08272,[M-H]-,20.0,test,O=c1c(O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 +537788,O=c1c(O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,417.08272,[M-H]-,60.0,test,O=c1c(O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 +537789,O=c1c(O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,417.08272,[M-H]-,20.0,test,O=c1c(O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 +537790,O=c1c(O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,417.08272,[M-H]-,45.0,test,O=c1c(O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 +537791,O=c1c(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,417.08272,[M-H]-,45.0,test,O=c1c(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 +537792,O=c1c(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,417.08272,[M-H]-,45.0,test,O=c1c(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 +537793,O=c1c(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,417.08272,[M-H]-,20.0,test,O=c1c(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 +537794,O=c1c(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,417.08272,[M-H]-,60.0,test,O=c1c(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 +537795,O=c1c(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,417.08272,[M-H]-,45.0,test,O=c1c(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 +537796,O=c1c(O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,417.08272,[M-H]-,20.0,test,O=c1c(O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 +537797,O=c1c(O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,417.08272,[M-H]-,20.0,test,O=c1c(O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 +537798,O=c1c(O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,417.08272,[M-H]-,60.0,test,O=c1c(O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 +537799,O=c1c(O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,417.08272,[M-H]-,30.0,test,O=c1c(O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 +537800,O=c1c(O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,417.08272,[M-H]-,20.0,test,O=c1c(O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 +537801,O=c1c(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,419.09727,[M+H]+,20.0,test,O=c1c(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 +537802,O=c1c(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,419.09727,[M+H]+,20.0,test,O=c1c(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 +537803,O=c1c(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,419.09727,[M+H]+,60.0,test,O=c1c(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 +537804,O=c1c(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,419.09727,[M+H]+,15.0,test,O=c1c(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 +537805,O=c1c(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,419.09727,[M+H]+,20.0,test,O=c1c(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 +537806,O=c1c(O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,419.09727,[M+H]+,20.0,test,O=c1c(O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 +537807,O=c1c(O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,419.09727,[M+H]+,20.0,test,O=c1c(O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 +537808,O=c1c(O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,419.09727,[M+H]+,60.0,test,O=c1c(O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 +537809,O=c1c(O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,419.09727,[M+H]+,15.0,test,O=c1c(O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 +537810,O=c1c(O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,419.09727,[M+H]+,20.0,test,O=c1c(O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 +537811,O=c1c(O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,419.09727,[M+H]+,60.0,test,O=c1c(O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 +537812,O=c1c(O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,419.09727,[M+H]+,15.0,test,O=c1c(O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 +537813,O=c1c(O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,419.09727,[M+H]+,20.0,test,O=c1c(O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 +537814,O=c1c(O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,419.09727,[M+H]+,20.0,test,O=c1c(O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 +537815,O=c1c(O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,419.09727,[M+H]+,20.0,test,O=c1c(O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 +537816,O=c1c(O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,419.09727,[M+H]+,60.0,test,O=c1c(O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 +537817,O=c1c(O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,419.09727,[M+H]+,15.0,test,O=c1c(O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 +537818,O=c1c(O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,419.09727,[M+H]+,20.0,test,O=c1c(O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 +537819,O=c1c(O[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,417.08272,[M-H]-,20.0,test,O=c1c(O[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 +537820,O=c1c(O[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,417.08272,[M-H]-,20.0,test,O=c1c(O[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 +537821,O=c1c(O[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,417.08272,[M-H]-,45.0,test,O=c1c(O[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 +537822,O=c1c(O[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,417.08272,[M-H]-,60.0,test,O=c1c(O[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 +537823,O=c1c(O[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,417.08272,[M-H]-,20.0,test,O=c1c(O[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 +537824,O=c1c(O[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,417.08272,[M-H]-,45.0,test,O=c1c(O[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 +537825,O=c1c(O[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,417.08272,[M-H]-,60.0,test,O=c1c(O[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 +537826,O=c1c(O[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,417.08272,[M-H]-,20.0,test,O=c1c(O[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 +537827,O=C(O)Cc1c(/C=C/C(=O)O[C@H](Cc2ccc(O)c(O)c2)C(=O)O)ccc(O)c1O,417.08272,[M-H]-,20.0,test,O=C(O)Cc1c(/C=C/C(=O)O[C@H](Cc2ccc(O)c(O)c2)C(=O)O)ccc(O)c1O +537828,O=C(O)Cc1c(/C=C/C(=O)O[C@H](Cc2ccc(O)c(O)c2)C(=O)O)ccc(O)c1O,417.08272,[M-H]-,20.0,test,O=C(O)Cc1c(/C=C/C(=O)O[C@H](Cc2ccc(O)c(O)c2)C(=O)O)ccc(O)c1O +537829,O=C(O)Cc1c(/C=C/C(=O)O[C@H](Cc2ccc(O)c(O)c2)C(=O)O)ccc(O)c1O,417.08272,[M-H]-,60.0,test,O=C(O)Cc1c(/C=C/C(=O)O[C@H](Cc2ccc(O)c(O)c2)C(=O)O)ccc(O)c1O +537830,O=C(O)Cc1c(/C=C/C(=O)O[C@H](Cc2ccc(O)c(O)c2)C(=O)O)ccc(O)c1O,417.08272,[M-H]-,30.0,test,O=C(O)Cc1c(/C=C/C(=O)O[C@H](Cc2ccc(O)c(O)c2)C(=O)O)ccc(O)c1O +537831,O=C(O)Cc1c(/C=C/C(=O)O[C@H](Cc2ccc(O)c(O)c2)C(=O)O)ccc(O)c1O,417.08272,[M-H]-,20.0,test,O=C(O)Cc1c(/C=C/C(=O)O[C@H](Cc2ccc(O)c(O)c2)C(=O)O)ccc(O)c1O +537832,O=C(O)Cc1c(/C=C/C(=O)O[C@H](Cc2ccc(O)c(O)c2)C(=O)O)ccc(O)c1O,417.08272,[M-H]-,30.0,test,O=C(O)Cc1c(/C=C/C(=O)O[C@H](Cc2ccc(O)c(O)c2)C(=O)O)ccc(O)c1O +537833,O=C(O)Cc1c(/C=C/C(=O)O[C@H](Cc2ccc(O)c(O)c2)C(=O)O)ccc(O)c1O,417.08272,[M-H]-,60.0,test,O=C(O)Cc1c(/C=C/C(=O)O[C@H](Cc2ccc(O)c(O)c2)C(=O)O)ccc(O)c1O +537834,O=C(O)Cc1c(/C=C/C(=O)O[C@H](Cc2ccc(O)c(O)c2)C(=O)O)ccc(O)c1O,417.08272,[M-H]-,20.0,test,O=C(O)Cc1c(/C=C/C(=O)O[C@H](Cc2ccc(O)c(O)c2)C(=O)O)ccc(O)c1O +537835,O=c1c(O[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,419.09727,[M+H]+,20.0,test,O=c1c(O[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 +537836,O=c1c(O[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,419.09727,[M+H]+,20.0,test,O=c1c(O[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 +537837,O=c1c(O[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,419.09727,[M+H]+,60.0,test,O=c1c(O[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 +537838,O=c1c(O[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,419.09727,[M+H]+,15.0,test,O=c1c(O[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 +537839,O=c1c(O[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,419.09727,[M+H]+,20.0,test,O=c1c(O[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 +537840,CC(=O)Oc1ccc(/C=C/c2cc(OC(C)=O)cc(OC(C)=O)c2)cc1,372.14416,[M+NH4]+,20.0,test,CC(=O)Oc1ccc(/C=C/c2cc(OC(C)=O)cc(OC(C)=O)c2)cc1 +537841,CC(=O)Oc1ccc(/C=C/c2cc(OC(C)=O)cc(OC(C)=O)c2)cc1,372.14416,[M+NH4]+,20.0,test,CC(=O)Oc1ccc(/C=C/c2cc(OC(C)=O)cc(OC(C)=O)c2)cc1 +537842,CC(=O)Oc1ccc(/C=C/c2cc(OC(C)=O)cc(OC(C)=O)c2)cc1,372.14416,[M+NH4]+,60.0,test,CC(=O)Oc1ccc(/C=C/c2cc(OC(C)=O)cc(OC(C)=O)c2)cc1 +537843,CC(=O)Oc1ccc(/C=C/c2cc(OC(C)=O)cc(OC(C)=O)c2)cc1,372.14416,[M+NH4]+,15.0,test,CC(=O)Oc1ccc(/C=C/c2cc(OC(C)=O)cc(OC(C)=O)c2)cc1 +537844,CC(=O)Oc1ccc(/C=C/c2cc(OC(C)=O)cc(OC(C)=O)c2)cc1,372.14416,[M+NH4]+,20.0,test,CC(=O)Oc1ccc(/C=C/c2cc(OC(C)=O)cc(OC(C)=O)c2)cc1 +537845,COc1c2c(=O)c3c(O)c4c(cc3oc2ccc1)OC1(C)CCCC4O1,355.11761,[M+H]+,20.0,test,COc1cccc2oc3cc4c(c(O)c3c(=O)c12)C1CCCC(C)(O4)O1 +537846,COc1c2c(=O)c3c(O)c4c(cc3oc2ccc1)OC1(C)CCCC4O1,355.11761,[M+H]+,20.0,test,COc1cccc2oc3cc4c(c(O)c3c(=O)c12)C1CCCC(C)(O4)O1 +537847,COc1c2c(=O)c3c(O)c4c(cc3oc2ccc1)OC1(C)CCCC4O1,355.11761,[M+H]+,60.0,test,COc1cccc2oc3cc4c(c(O)c3c(=O)c12)C1CCCC(C)(O4)O1 +537848,COc1c2c(=O)c3c(O)c4c(cc3oc2ccc1)OC1(C)CCCC4O1,355.11761,[M+H]+,20.0,test,COc1cccc2oc3cc4c(c(O)c3c(=O)c12)C1CCCC(C)(O4)O1 +537849,COc1c2c(=O)c3c(O)c4c(cc3oc2ccc1)OC1(C)CCCC4O1,355.11761,[M+H]+,45.0,test,COc1cccc2oc3cc4c(c(O)c3c(=O)c12)C1CCCC(C)(O4)O1 +537850,COc1c2c(=O)c3c(O)c4c(cc3oc2ccc1)OC1(C)CCCC4O1,355.11761,[M+H]+,60.0,test,COc1cccc2oc3cc4c(c(O)c3c(=O)c12)C1CCCC(C)(O4)O1 +537851,COc1c2c(=O)c3c(O)c4c(cc3oc2ccc1)OC1(C)CCCC4O1,355.11761,[M+H]+,20.0,test,COc1cccc2oc3cc4c(c(O)c3c(=O)c12)C1CCCC(C)(O4)O1 +537852,COc1c2c(=O)c3c(O)c4c(cc3oc2ccc1)OC1(C)CCCC4O1,355.11761,[M+H]+,45.0,test,COc1cccc2oc3cc4c(c(O)c3c(=O)c12)C1CCCC(C)(O4)O1 +537853,CC(C)=CCc1cc(-c2coc3cc(O)cc(O)c3c2=O)cc(O)c1O,353.10306,[M-H]-,20.0,test,CC(C)=CCc1cc(-c2coc3cc(O)cc(O)c3c2=O)cc(O)c1O +537854,CC(C)=CCc1cc(-c2coc3cc(O)cc(O)c3c2=O)cc(O)c1O,353.10306,[M-H]-,20.0,test,CC(C)=CCc1cc(-c2coc3cc(O)cc(O)c3c2=O)cc(O)c1O +537855,CC(C)=CCc1cc(-c2coc3cc(O)cc(O)c3c2=O)cc(O)c1O,353.10306,[M-H]-,60.0,test,CC(C)=CCc1cc(-c2coc3cc(O)cc(O)c3c2=O)cc(O)c1O +537856,CC(C)=CCc1cc(-c2coc3cc(O)cc(O)c3c2=O)cc(O)c1O,353.10306,[M-H]-,20.0,test,CC(C)=CCc1cc(-c2coc3cc(O)cc(O)c3c2=O)cc(O)c1O +537857,CC(C)=CCc1cc(-c2coc3cc(O)cc(O)c3c2=O)cc(O)c1O,353.10306,[M-H]-,60.0,test,CC(C)=CCc1cc(-c2coc3cc(O)cc(O)c3c2=O)cc(O)c1O +537858,CC(C)=CCc1cc(-c2coc3cc(O)cc(O)c3c2=O)cc(O)c1O,353.10306,[M-H]-,20.0,test,CC(C)=CCc1cc(-c2coc3cc(O)cc(O)c3c2=O)cc(O)c1O +537859,CC(C)=CCc1c(O)ccc(-c2coc3cc(O)cc(O)c3c2=O)c1O,353.10306,[M-H]-,20.0,test,CC(C)=CCc1c(O)ccc(-c2coc3cc(O)cc(O)c3c2=O)c1O +537860,CC(C)=CCc1c(O)ccc(-c2coc3cc(O)cc(O)c3c2=O)c1O,353.10306,[M-H]-,20.0,test,CC(C)=CCc1c(O)ccc(-c2coc3cc(O)cc(O)c3c2=O)c1O +537861,CC(C)=CCc1c(O)ccc(-c2coc3cc(O)cc(O)c3c2=O)c1O,353.10306,[M-H]-,45.0,test,CC(C)=CCc1c(O)ccc(-c2coc3cc(O)cc(O)c3c2=O)c1O +537862,CC(C)=CCc1c(O)ccc(-c2coc3cc(O)cc(O)c3c2=O)c1O,353.10306,[M-H]-,60.0,test,CC(C)=CCc1c(O)ccc(-c2coc3cc(O)cc(O)c3c2=O)c1O +537863,CC(C)=CCc1c(O)ccc(-c2coc3cc(O)cc(O)c3c2=O)c1O,353.10306,[M-H]-,20.0,test,CC(C)=CCc1c(O)ccc(-c2coc3cc(O)cc(O)c3c2=O)c1O +537864,CC(C)=CCc1c(O)cc(O)c2c(=O)c(-c3ccc(O)cc3O)coc12,353.10306,[M-H]-,20.0,test,CC(C)=CCc1c(O)cc(O)c2c(=O)c(-c3ccc(O)cc3O)coc12 +537865,CC(C)=CCc1c(O)cc(O)c2c(=O)c(-c3ccc(O)cc3O)coc12,353.10306,[M-H]-,20.0,test,CC(C)=CCc1c(O)cc(O)c2c(=O)c(-c3ccc(O)cc3O)coc12 +537866,CC(C)=CCc1c(O)cc(O)c2c(=O)c(-c3ccc(O)cc3O)coc12,353.10306,[M-H]-,45.0,test,CC(C)=CCc1c(O)cc(O)c2c(=O)c(-c3ccc(O)cc3O)coc12 +537867,CC(C)=CCc1c(O)cc(O)c2c(=O)c(-c3ccc(O)cc3O)coc12,353.10306,[M-H]-,60.0,test,CC(C)=CCc1c(O)cc(O)c2c(=O)c(-c3ccc(O)cc3O)coc12 +537868,CC(C)=CCc1c(O)cc(O)c2c(=O)c(-c3ccc(O)cc3O)coc12,353.10306,[M-H]-,20.0,test,CC(C)=CCc1c(O)cc(O)c2c(=O)c(-c3ccc(O)cc3O)coc12 +537869,CC(C)=CCc1c(O)cc(O)c2c(=O)c(-c3ccc(O)cc3O)coc12,353.10306,[M-H]-,45.0,test,CC(C)=CCc1c(O)cc(O)c2c(=O)c(-c3ccc(O)cc3O)coc12 +537870,CC(C)=CCc1c(O)cc(O)c2c(=O)c(-c3ccc(O)cc3O)coc12,353.10306,[M-H]-,60.0,test,CC(C)=CCc1c(O)cc(O)c2c(=O)c(-c3ccc(O)cc3O)coc12 +537871,CC(C)=CCc1c(O)cc(O)c2c(=O)c(-c3ccc(O)cc3O)coc12,353.10306,[M-H]-,20.0,test,CC(C)=CCc1c(O)cc(O)c2c(=O)c(-c3ccc(O)cc3O)coc12 +537872,CC(C)=CCc1c(O)ccc(-c2coc3cc(O)cc(O)c3c2=O)c1O,355.11761,[M+H]+,20.0,test,CC(C)=CCc1c(O)ccc(-c2coc3cc(O)cc(O)c3c2=O)c1O +537873,CC(C)=CCc1c(O)ccc(-c2coc3cc(O)cc(O)c3c2=O)c1O,355.11761,[M+H]+,20.0,test,CC(C)=CCc1c(O)ccc(-c2coc3cc(O)cc(O)c3c2=O)c1O +537874,CC(C)=CCc1c(O)ccc(-c2coc3cc(O)cc(O)c3c2=O)c1O,355.11761,[M+H]+,60.0,test,CC(C)=CCc1c(O)ccc(-c2coc3cc(O)cc(O)c3c2=O)c1O +537875,CC(C)=CCc1c(O)ccc(-c2coc3cc(O)cc(O)c3c2=O)c1O,355.11761,[M+H]+,30.0,test,CC(C)=CCc1c(O)ccc(-c2coc3cc(O)cc(O)c3c2=O)c1O +537876,CC(C)=CCc1c(O)ccc(-c2coc3cc(O)cc(O)c3c2=O)c1O,355.11761,[M+H]+,20.0,test,CC(C)=CCc1c(O)ccc(-c2coc3cc(O)cc(O)c3c2=O)c1O +537877,CC(C)=CCc1c(O)ccc(-c2coc3cc(O)cc(O)c3c2=O)c1O,355.11761,[M+H]+,60.0,test,CC(C)=CCc1c(O)ccc(-c2coc3cc(O)cc(O)c3c2=O)c1O +537878,CC(C)=CCc1c(O)ccc(-c2coc3cc(O)cc(O)c3c2=O)c1O,355.11761,[M+H]+,20.0,test,CC(C)=CCc1c(O)ccc(-c2coc3cc(O)cc(O)c3c2=O)c1O +537879,CC(C)=CCc1c(O)ccc(-c2coc3cc(O)cc(O)c3c2=O)c1O,355.11761,[M+H]+,30.0,test,CC(C)=CCc1c(O)ccc(-c2coc3cc(O)cc(O)c3c2=O)c1O +537880,CC(C)=CCc1c(O)cc(O)c2c(=O)c(-c3ccc(O)cc3O)coc12,355.11761,[M+H]+,20.0,test,CC(C)=CCc1c(O)cc(O)c2c(=O)c(-c3ccc(O)cc3O)coc12 +537881,CC(C)=CCc1c(O)cc(O)c2c(=O)c(-c3ccc(O)cc3O)coc12,355.11761,[M+H]+,20.0,test,CC(C)=CCc1c(O)cc(O)c2c(=O)c(-c3ccc(O)cc3O)coc12 +537882,CC(C)=CCc1c(O)cc(O)c2c(=O)c(-c3ccc(O)cc3O)coc12,355.11761,[M+H]+,45.0,test,CC(C)=CCc1c(O)cc(O)c2c(=O)c(-c3ccc(O)cc3O)coc12 +537883,CC(C)=CCc1c(O)cc(O)c2c(=O)c(-c3ccc(O)cc3O)coc12,355.11761,[M+H]+,60.0,test,CC(C)=CCc1c(O)cc(O)c2c(=O)c(-c3ccc(O)cc3O)coc12 +537884,CC(C)=CCc1c(O)cc(O)c2c(=O)c(-c3ccc(O)cc3O)coc12,355.11761,[M+H]+,20.0,test,CC(C)=CCc1c(O)cc(O)c2c(=O)c(-c3ccc(O)cc3O)coc12 +537885,CC(C)=CCc1c(O)cc(O)c2c(=O)c(-c3ccc(O)cc3O)coc12,355.11761,[M+H]+,60.0,test,CC(C)=CCc1c(O)cc(O)c2c(=O)c(-c3ccc(O)cc3O)coc12 +537886,CC(C)=CCc1c(O)cc(O)c2c(=O)c(-c3ccc(O)cc3O)coc12,355.11761,[M+H]+,45.0,test,CC(C)=CCc1c(O)cc(O)c2c(=O)c(-c3ccc(O)cc3O)coc12 +537887,CC(C)=CCc1c(O)cc(O)c2c(=O)c(-c3ccc(O)cc3O)coc12,355.11761,[M+H]+,20.0,test,CC(C)=CCc1c(O)cc(O)c2c(=O)c(-c3ccc(O)cc3O)coc12 +537888,CC(C)=CCc1cc(-c2coc3cc(O)cc(O)c3c2=O)cc(O)c1O,355.11761,[M+H]+,20.0,test,CC(C)=CCc1cc(-c2coc3cc(O)cc(O)c3c2=O)cc(O)c1O +537889,CC(C)=CCc1cc(-c2coc3cc(O)cc(O)c3c2=O)cc(O)c1O,355.11761,[M+H]+,20.0,test,CC(C)=CCc1cc(-c2coc3cc(O)cc(O)c3c2=O)cc(O)c1O +537890,CC(C)=CCc1cc(-c2coc3cc(O)cc(O)c3c2=O)cc(O)c1O,355.11761,[M+H]+,60.0,test,CC(C)=CCc1cc(-c2coc3cc(O)cc(O)c3c2=O)cc(O)c1O +537891,CC(C)=CCc1cc(-c2coc3cc(O)cc(O)c3c2=O)cc(O)c1O,355.11761,[M+H]+,30.0,test,CC(C)=CCc1cc(-c2coc3cc(O)cc(O)c3c2=O)cc(O)c1O +537892,CC(C)=CCc1cc(-c2coc3cc(O)cc(O)c3c2=O)cc(O)c1O,355.11761,[M+H]+,20.0,test,CC(C)=CCc1cc(-c2coc3cc(O)cc(O)c3c2=O)cc(O)c1O +537893,CC(C)=CCc1cc(-c2coc3cc(O)cc(O)c3c2=O)cc(O)c1O,355.11761,[M+H]+,30.0,test,CC(C)=CCc1cc(-c2coc3cc(O)cc(O)c3c2=O)cc(O)c1O +537894,CC(C)=CCc1cc(-c2coc3cc(O)cc(O)c3c2=O)cc(O)c1O,355.11761,[M+H]+,20.0,test,CC(C)=CCc1cc(-c2coc3cc(O)cc(O)c3c2=O)cc(O)c1O +537895,CC(C)=CCc1cc(-c2coc3cc(O)cc(O)c3c2=O)cc(O)c1O,355.11761,[M+H]+,60.0,test,CC(C)=CCc1cc(-c2coc3cc(O)cc(O)c3c2=O)cc(O)c1O +537896,Fc1ccc(-c2noc(CNC3(Cc4ccc(Cl)cc4)CCOC3)n2)cc1,388.12226,[M+H]+,15.0,test,Fc1ccc(-c2noc(CNC3(Cc4ccc(Cl)cc4)CCOC3)n2)cc1 +537897,Fc1ccc(-c2noc(CNC3(Cc4ccc(Cl)cc4)CCOC3)n2)cc1,388.12226,[M+H]+,15.0,test,Fc1ccc(-c2noc(CNC3(Cc4ccc(Cl)cc4)CCOC3)n2)cc1 +537898,Fc1ccc(-c2noc(CNC3(Cc4ccc(Cl)cc4)CCOC3)n2)cc1,388.12226,[M+H]+,20.0,test,Fc1ccc(-c2noc(CNC3(Cc4ccc(Cl)cc4)CCOC3)n2)cc1 +537899,Fc1ccc(-c2noc(CNC3(Cc4ccc(Cl)cc4)CCOC3)n2)cc1,388.12226,[M+H]+,60.0,test,Fc1ccc(-c2noc(CNC3(Cc4ccc(Cl)cc4)CCOC3)n2)cc1 +537900,Fc1ccc(-c2noc(CNC3(Cc4ccc(Cl)cc4)CCOC3)n2)cc1,388.12226,[M+H]+,15.0,test,Fc1ccc(-c2noc(CNC3(Cc4ccc(Cl)cc4)CCOC3)n2)cc1 +537901,Fc1ccc(-c2noc(CNC3(Cc4ccc(Cl)cc4)CCOC3)n2)cc1,388.12226,[M+H]+,20.0,test,Fc1ccc(-c2noc(CNC3(Cc4ccc(Cl)cc4)CCOC3)n2)cc1 +537902,Fc1ccc(-c2noc(CNC3(Cc4ccc(Cl)cc4)CCOC3)n2)cc1,388.12226,[M+H]+,60.0,test,Fc1ccc(-c2noc(CNC3(Cc4ccc(Cl)cc4)CCOC3)n2)cc1 +537903,Fc1ccc(-c2noc(CNC3(Cc4ccc(Cl)cc4)CCOC3)n2)cc1,388.12226,[M+H]+,15.0,test,Fc1ccc(-c2noc(CNC3(Cc4ccc(Cl)cc4)CCOC3)n2)cc1 +537904,CCCn1cnc2c1ccc(CNC(=O)c1cc3c(ccc(Cl)c3)[nH]1)c2,365.11746,[M-H]-,20.0,test,CCCn1cnc2cc(CNC(=O)c3cc4cc(Cl)ccc4[nH]3)ccc21 +537905,CCCn1cnc2c1ccc(CNC(=O)c1cc3c(ccc(Cl)c3)[nH]1)c2,365.11746,[M-H]-,20.0,test,CCCn1cnc2cc(CNC(=O)c3cc4cc(Cl)ccc4[nH]3)ccc21 +537906,CCCn1cnc2c1ccc(CNC(=O)c1cc3c(ccc(Cl)c3)[nH]1)c2,365.11746,[M-H]-,60.0,test,CCCn1cnc2cc(CNC(=O)c3cc4cc(Cl)ccc4[nH]3)ccc21 +537907,CCCn1cnc2c1ccc(CNC(=O)c1cc3c(ccc(Cl)c3)[nH]1)c2,365.11746,[M-H]-,20.0,test,CCCn1cnc2cc(CNC(=O)c3cc4cc(Cl)ccc4[nH]3)ccc21 +537908,CCCn1cnc2c1ccc(CNC(=O)c1cc3c(ccc(Cl)c3)[nH]1)c2,365.11746,[M-H]-,45.0,test,CCCn1cnc2cc(CNC(=O)c3cc4cc(Cl)ccc4[nH]3)ccc21 +537909,CCCn1cnc2c1ccc(CNC(=O)c1cc3c(ccc(Cl)c3)[nH]1)c2,411.12294,[M+FA]-,15.0,test,CCCn1cnc2cc(CNC(=O)c3cc4cc(Cl)ccc4[nH]3)ccc21 +537910,CCCn1cnc2c1ccc(CNC(=O)c1cc3c(ccc(Cl)c3)[nH]1)c2,411.12294,[M+FA]-,15.0,test,CCCn1cnc2cc(CNC(=O)c3cc4cc(Cl)ccc4[nH]3)ccc21 +537911,CCCn1cnc2c1ccc(CNC(=O)c1cc3c(ccc(Cl)c3)[nH]1)c2,411.12294,[M+FA]-,60.0,test,CCCn1cnc2cc(CNC(=O)c3cc4cc(Cl)ccc4[nH]3)ccc21 +537912,CCCn1cnc2c1ccc(CNC(=O)c1cc3c(ccc(Cl)c3)[nH]1)c2,367.13201,[M+H]+,45.0,test,CCCn1cnc2cc(CNC(=O)c3cc4cc(Cl)ccc4[nH]3)ccc21 +537913,CCCn1cnc2c1ccc(CNC(=O)c1cc3c(ccc(Cl)c3)[nH]1)c2,367.13201,[M+H]+,45.0,test,CCCn1cnc2cc(CNC(=O)c3cc4cc(Cl)ccc4[nH]3)ccc21 +537914,CCCn1cnc2c1ccc(CNC(=O)c1cc3c(ccc(Cl)c3)[nH]1)c2,367.13201,[M+H]+,20.0,test,CCCn1cnc2cc(CNC(=O)c3cc4cc(Cl)ccc4[nH]3)ccc21 +537915,CCCn1cnc2c1ccc(CNC(=O)c1cc3c(ccc(Cl)c3)[nH]1)c2,367.13201,[M+H]+,60.0,test,CCCn1cnc2cc(CNC(=O)c3cc4cc(Cl)ccc4[nH]3)ccc21 +537916,CCCn1cnc2c1ccc(CNC(=O)c1cc3c(ccc(Cl)c3)[nH]1)c2,367.13201,[M+H]+,45.0,test,CCCn1cnc2cc(CNC(=O)c3cc4cc(Cl)ccc4[nH]3)ccc21 +537917,CCCn1cnc2c1ccc(CNC(=O)c1cc3c(ccc(Cl)c3)[nH]1)c2,367.13201,[M+H]+,20.0,test,CCCn1cnc2cc(CNC(=O)c3cc4cc(Cl)ccc4[nH]3)ccc21 +537918,CCCn1cnc2c1ccc(CNC(=O)c1cc3c(ccc(Cl)c3)[nH]1)c2,367.13201,[M+H]+,60.0,test,CCCn1cnc2cc(CNC(=O)c3cc4cc(Cl)ccc4[nH]3)ccc21 +537919,CCCn1cnc2c1ccc(CNC(=O)c1cc3c(ccc(Cl)c3)[nH]1)c2,367.13201,[M+H]+,45.0,test,CCCn1cnc2cc(CNC(=O)c3cc4cc(Cl)ccc4[nH]3)ccc21 +537920,O=C(NCC1(c2cc(Cl)ccc2)CCOCC1)c1csc(-c2nccnc2)n1,415.099,[M+H]+,20.0,test,O=C(NCC1(c2cccc(Cl)c2)CCOCC1)c1csc(-c2cnccn2)n1 +537921,O=C(NCC1(c2cc(Cl)ccc2)CCOCC1)c1csc(-c2nccnc2)n1,415.099,[M+H]+,20.0,test,O=C(NCC1(c2cccc(Cl)c2)CCOCC1)c1csc(-c2cnccn2)n1 +537922,O=C(NCC1(c2cc(Cl)ccc2)CCOCC1)c1csc(-c2nccnc2)n1,415.099,[M+H]+,60.0,test,O=C(NCC1(c2cccc(Cl)c2)CCOCC1)c1csc(-c2cnccn2)n1 +537923,O=C(NCC1(c2cc(Cl)ccc2)CCOCC1)c1csc(-c2nccnc2)n1,415.099,[M+H]+,30.0,test,O=C(NCC1(c2cccc(Cl)c2)CCOCC1)c1csc(-c2cnccn2)n1 +537924,O=C(NCC1(c2cc(Cl)ccc2)CCOCC1)c1csc(-c2nccnc2)n1,415.099,[M+H]+,20.0,test,O=C(NCC1(c2cccc(Cl)c2)CCOCC1)c1csc(-c2cnccn2)n1 +537925,COC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C)c2C)-n2c(C)nnc12,415.099,[M+H]+,20.0,test,COC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C)c2C)-n2c(C)nnc21 +537926,COC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C)c2C)-n2c(C)nnc12,415.099,[M+H]+,20.0,test,COC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C)c2C)-n2c(C)nnc21 +537927,COC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C)c2C)-n2c(C)nnc12,415.099,[M+H]+,60.0,test,COC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C)c2C)-n2c(C)nnc21 +537928,COC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C)c2C)-n2c(C)nnc12,415.099,[M+H]+,20.0,test,COC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C)c2C)-n2c(C)nnc21 +537929,COC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C)c2C)-n2c(C)nnc12,415.099,[M+H]+,45.0,test,COC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C)c2C)-n2c(C)nnc21 +537930,COC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C)c2C)-n2c(C)nnc12,415.099,[M+H]+,60.0,test,COC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C)c2C)-n2c(C)nnc21 +537931,COC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C)c2C)-n2c(C)nnc12,415.099,[M+H]+,20.0,test,COC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C)c2C)-n2c(C)nnc21 +537932,COC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C)c2C)-n2c(C)nnc12,415.099,[M+H]+,45.0,test,COC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C)c2C)-n2c(C)nnc21 +537933,CNC(=O)C(NC(=O)C1CC1c1ccc(C(F)(F)F)cc1)c1ccccc1,375.13259,[M-H]-,20.0,test,CNC(=O)C(NC(=O)C1CC1c1ccc(C(F)(F)F)cc1)c1ccccc1 +537934,CNC(=O)C(NC(=O)C1CC1c1ccc(C(F)(F)F)cc1)c1ccccc1,375.13259,[M-H]-,20.0,test,CNC(=O)C(NC(=O)C1CC1c1ccc(C(F)(F)F)cc1)c1ccccc1 +537935,CNC(=O)C(NC(=O)C1CC1c1ccc(C(F)(F)F)cc1)c1ccccc1,375.13259,[M-H]-,60.0,test,CNC(=O)C(NC(=O)C1CC1c1ccc(C(F)(F)F)cc1)c1ccccc1 +537936,CNC(=O)C(NC(=O)C1CC1c1ccc(C(F)(F)F)cc1)c1ccccc1,375.13259,[M-H]-,30.0,test,CNC(=O)C(NC(=O)C1CC1c1ccc(C(F)(F)F)cc1)c1ccccc1 +537937,CNC(=O)C(NC(=O)C1CC1c1ccc(C(F)(F)F)cc1)c1ccccc1,375.13259,[M-H]-,20.0,test,CNC(=O)C(NC(=O)C1CC1c1ccc(C(F)(F)F)cc1)c1ccccc1 +537938,CNC(=O)C(NC(=O)C1CC1c1ccc(C(F)(F)F)cc1)c1ccccc1,375.13259,[M-H]-,60.0,test,CNC(=O)C(NC(=O)C1CC1c1ccc(C(F)(F)F)cc1)c1ccccc1 +537939,CNC(=O)C(NC(=O)C1CC1c1ccc(C(F)(F)F)cc1)c1ccccc1,375.13259,[M-H]-,30.0,test,CNC(=O)C(NC(=O)C1CC1c1ccc(C(F)(F)F)cc1)c1ccccc1 +537940,CNC(=O)C(NC(=O)C1CC1c1ccc(C(F)(F)F)cc1)c1ccccc1,375.13259,[M-H]-,20.0,test,CNC(=O)C(NC(=O)C1CC1c1ccc(C(F)(F)F)cc1)c1ccccc1 +537941,CNC(=O)C(NC(=O)C1CC1c1ccc(C(F)(F)F)cc1)c1ccccc1,411.10926,[M+Cl]-,20.0,test,CNC(=O)C(NC(=O)C1CC1c1ccc(C(F)(F)F)cc1)c1ccccc1 +537942,CNC(=O)C(NC(=O)C1CC1c1ccc(C(F)(F)F)cc1)c1ccccc1,411.10926,[M+Cl]-,20.0,test,CNC(=O)C(NC(=O)C1CC1c1ccc(C(F)(F)F)cc1)c1ccccc1 +537943,CNC(=O)C(NC(=O)C1CC1c1ccc(C(F)(F)F)cc1)c1ccccc1,411.10926,[M+Cl]-,60.0,test,CNC(=O)C(NC(=O)C1CC1c1ccc(C(F)(F)F)cc1)c1ccccc1 +537944,CNC(=O)C(NC(=O)C1CC1c1ccc(C(F)(F)F)cc1)c1ccccc1,411.10926,[M+Cl]-,15.0,test,CNC(=O)C(NC(=O)C1CC1c1ccc(C(F)(F)F)cc1)c1ccccc1 +537945,CNC(=O)C(NC(=O)C1CC1c1ccc(C(F)(F)F)cc1)c1ccccc1,411.10926,[M+Cl]-,20.0,test,CNC(=O)C(NC(=O)C1CC1c1ccc(C(F)(F)F)cc1)c1ccccc1 +537946,CNC(=O)C(NC(=O)C1CC1c1ccc(C(F)(F)F)cc1)c1ccccc1,421.13807,[M+FA]-,20.0,test,CNC(=O)C(NC(=O)C1CC1c1ccc(C(F)(F)F)cc1)c1ccccc1 +537947,CNC(=O)C(NC(=O)C1CC1c1ccc(C(F)(F)F)cc1)c1ccccc1,421.13807,[M+FA]-,20.0,test,CNC(=O)C(NC(=O)C1CC1c1ccc(C(F)(F)F)cc1)c1ccccc1 +537948,CNC(=O)C(NC(=O)C1CC1c1ccc(C(F)(F)F)cc1)c1ccccc1,421.13807,[M+FA]-,60.0,test,CNC(=O)C(NC(=O)C1CC1c1ccc(C(F)(F)F)cc1)c1ccccc1 +537949,CNC(=O)C(NC(=O)C1CC1c1ccc(C(F)(F)F)cc1)c1ccccc1,421.13807,[M+FA]-,15.0,test,CNC(=O)C(NC(=O)C1CC1c1ccc(C(F)(F)F)cc1)c1ccccc1 +537950,CNC(=O)C(NC(=O)C1CC1c1ccc(C(F)(F)F)cc1)c1ccccc1,421.13807,[M+FA]-,20.0,test,CNC(=O)C(NC(=O)C1CC1c1ccc(C(F)(F)F)cc1)c1ccccc1 +537951,CNC(=O)C(NC(=O)C1CC1c1ccc(C(F)(F)F)cc1)c1ccccc1,421.13807,[M+FA]-,60.0,test,CNC(=O)C(NC(=O)C1CC1c1ccc(C(F)(F)F)cc1)c1ccccc1 +537952,CNC(=O)C(NC(=O)C1CC1c1ccc(C(F)(F)F)cc1)c1ccccc1,421.13807,[M+FA]-,15.0,test,CNC(=O)C(NC(=O)C1CC1c1ccc(C(F)(F)F)cc1)c1ccccc1 +537953,CNC(=O)C(NC(=O)C1CC1c1ccc(C(F)(F)F)cc1)c1ccccc1,421.13807,[M+FA]-,20.0,test,CNC(=O)C(NC(=O)C1CC1c1ccc(C(F)(F)F)cc1)c1ccccc1 +537954,CNC(=O)C(NC(=O)C1CC1c1ccc(C(F)(F)F)cc1)c1ccccc1,377.14714,[M+H]+,20.0,test,CNC(=O)C(NC(=O)C1CC1c1ccc(C(F)(F)F)cc1)c1ccccc1 +537955,CNC(=O)C(NC(=O)C1CC1c1ccc(C(F)(F)F)cc1)c1ccccc1,377.14714,[M+H]+,20.0,test,CNC(=O)C(NC(=O)C1CC1c1ccc(C(F)(F)F)cc1)c1ccccc1 +537956,CNC(=O)C(NC(=O)C1CC1c1ccc(C(F)(F)F)cc1)c1ccccc1,377.14714,[M+H]+,60.0,test,CNC(=O)C(NC(=O)C1CC1c1ccc(C(F)(F)F)cc1)c1ccccc1 +537957,CNC(=O)C(NC(=O)C1CC1c1ccc(C(F)(F)F)cc1)c1ccccc1,377.14714,[M+H]+,15.0,test,CNC(=O)C(NC(=O)C1CC1c1ccc(C(F)(F)F)cc1)c1ccccc1 +537958,CNC(=O)C(NC(=O)C1CC1c1ccc(C(F)(F)F)cc1)c1ccccc1,377.14714,[M+H]+,20.0,test,CNC(=O)C(NC(=O)C1CC1c1ccc(C(F)(F)F)cc1)c1ccccc1 +537959,CNC(=O)C(NC(=O)C1CC1c1ccc(C(F)(F)F)cc1)c1ccccc1,377.14714,[M+H]+,60.0,test,CNC(=O)C(NC(=O)C1CC1c1ccc(C(F)(F)F)cc1)c1ccccc1 +537960,CNC(=O)C(NC(=O)C1CC1c1ccc(C(F)(F)F)cc1)c1ccccc1,377.14714,[M+H]+,15.0,test,CNC(=O)C(NC(=O)C1CC1c1ccc(C(F)(F)F)cc1)c1ccccc1 +537961,CNC(=O)C(NC(=O)C1CC1c1ccc(C(F)(F)F)cc1)c1ccccc1,377.14714,[M+H]+,20.0,test,CNC(=O)C(NC(=O)C1CC1c1ccc(C(F)(F)F)cc1)c1ccccc1 +537962,O=C(NC1CCCCNC1=O)c1ccccc1-c1ccc(C(F)(F)F)cc1,377.14714,[M+H]+,20.0,test,O=C(NC1CCCCNC1=O)c1ccccc1-c1ccc(C(F)(F)F)cc1 +537963,O=C(NC1CCCCNC1=O)c1ccccc1-c1ccc(C(F)(F)F)cc1,377.14714,[M+H]+,20.0,test,O=C(NC1CCCCNC1=O)c1ccccc1-c1ccc(C(F)(F)F)cc1 +537964,O=C(NC1CCCCNC1=O)c1ccccc1-c1ccc(C(F)(F)F)cc1,377.14714,[M+H]+,60.0,test,O=C(NC1CCCCNC1=O)c1ccccc1-c1ccc(C(F)(F)F)cc1 +537965,O=C(NC1CCCCNC1=O)c1ccccc1-c1ccc(C(F)(F)F)cc1,377.14714,[M+H]+,30.0,test,O=C(NC1CCCCNC1=O)c1ccccc1-c1ccc(C(F)(F)F)cc1 +537966,O=C(NC1CCCCNC1=O)c1ccccc1-c1ccc(C(F)(F)F)cc1,377.14714,[M+H]+,20.0,test,O=C(NC1CCCCNC1=O)c1ccccc1-c1ccc(C(F)(F)F)cc1 +537967,O=C(NC1CCCCNC1=O)c1ccccc1-c1ccc(C(F)(F)F)cc1,377.14714,[M+H]+,60.0,test,O=C(NC1CCCCNC1=O)c1ccccc1-c1ccc(C(F)(F)F)cc1 +537968,O=C(NC1CCCCNC1=O)c1ccccc1-c1ccc(C(F)(F)F)cc1,377.14714,[M+H]+,30.0,test,O=C(NC1CCCCNC1=O)c1ccccc1-c1ccc(C(F)(F)F)cc1 +537969,O=C(NC1CCCCNC1=O)c1ccccc1-c1ccc(C(F)(F)F)cc1,377.14714,[M+H]+,20.0,test,O=C(NC1CCCCNC1=O)c1ccccc1-c1ccc(C(F)(F)F)cc1 +537970,Cc1cc(NC(=O)c2ccccc2C(F)(F)F)ccc1N1CCCCC1=O,375.13259,[M-H]-,20.0,test,Cc1cc(NC(=O)c2ccccc2C(F)(F)F)ccc1N1CCCCC1=O +537971,Cc1cc(NC(=O)c2ccccc2C(F)(F)F)ccc1N1CCCCC1=O,375.13259,[M-H]-,20.0,test,Cc1cc(NC(=O)c2ccccc2C(F)(F)F)ccc1N1CCCCC1=O +537972,Cc1cc(NC(=O)c2ccccc2C(F)(F)F)ccc1N1CCCCC1=O,375.13259,[M-H]-,45.0,test,Cc1cc(NC(=O)c2ccccc2C(F)(F)F)ccc1N1CCCCC1=O +537973,Cc1cc(NC(=O)c2ccccc2C(F)(F)F)ccc1N1CCCCC1=O,375.13259,[M-H]-,60.0,test,Cc1cc(NC(=O)c2ccccc2C(F)(F)F)ccc1N1CCCCC1=O +537974,Cc1cc(NC(=O)c2ccccc2C(F)(F)F)ccc1N1CCCCC1=O,375.13259,[M-H]-,20.0,test,Cc1cc(NC(=O)c2ccccc2C(F)(F)F)ccc1N1CCCCC1=O +537975,CCC(=O)N1CCCc2ccc(NC(=O)c3ccccc3C(F)(F)F)cc21,375.13259,[M-H]-,20.0,test,CCC(=O)N1CCCc2ccc(NC(=O)c3ccccc3C(F)(F)F)cc21 +537976,CCC(=O)N1CCCc2ccc(NC(=O)c3ccccc3C(F)(F)F)cc21,375.13259,[M-H]-,20.0,test,CCC(=O)N1CCCc2ccc(NC(=O)c3ccccc3C(F)(F)F)cc21 +537977,CCC(=O)N1CCCc2ccc(NC(=O)c3ccccc3C(F)(F)F)cc21,375.13259,[M-H]-,45.0,test,CCC(=O)N1CCCc2ccc(NC(=O)c3ccccc3C(F)(F)F)cc21 +537978,CCC(=O)N1CCCc2ccc(NC(=O)c3ccccc3C(F)(F)F)cc21,375.13259,[M-H]-,60.0,test,CCC(=O)N1CCCc2ccc(NC(=O)c3ccccc3C(F)(F)F)cc21 +537979,CCC(=O)N1CCCc2ccc(NC(=O)c3ccccc3C(F)(F)F)cc21,375.13259,[M-H]-,20.0,test,CCC(=O)N1CCCc2ccc(NC(=O)c3ccccc3C(F)(F)F)cc21 +537980,CCC(=O)N1CCCc2ccc(NC(=O)c3ccccc3C(F)(F)F)cc21,375.13259,[M-H]-,45.0,test,CCC(=O)N1CCCc2ccc(NC(=O)c3ccccc3C(F)(F)F)cc21 +537981,CCC(=O)N1CCCc2ccc(NC(=O)c3ccccc3C(F)(F)F)cc21,375.13259,[M-H]-,60.0,test,CCC(=O)N1CCCc2ccc(NC(=O)c3ccccc3C(F)(F)F)cc21 +537982,CCC(=O)N1CCCc2ccc(NC(=O)c3ccccc3C(F)(F)F)cc21,375.13259,[M-H]-,20.0,test,CCC(=O)N1CCCc2ccc(NC(=O)c3ccccc3C(F)(F)F)cc21 +537983,CCC(=O)N1CCCc2ccc(NC(=O)c3ccccc3C(F)(F)F)cc21,411.10926,[M+Cl]-,20.0,test,CCC(=O)N1CCCc2ccc(NC(=O)c3ccccc3C(F)(F)F)cc21 +537984,CCC(=O)N1CCCc2ccc(NC(=O)c3ccccc3C(F)(F)F)cc21,411.10926,[M+Cl]-,20.0,test,CCC(=O)N1CCCc2ccc(NC(=O)c3ccccc3C(F)(F)F)cc21 +537985,CCC(=O)N1CCCc2ccc(NC(=O)c3ccccc3C(F)(F)F)cc21,411.10926,[M+Cl]-,60.0,test,CCC(=O)N1CCCc2ccc(NC(=O)c3ccccc3C(F)(F)F)cc21 +537986,CCC(=O)N1CCCc2ccc(NC(=O)c3ccccc3C(F)(F)F)cc21,411.10926,[M+Cl]-,15.0,test,CCC(=O)N1CCCc2ccc(NC(=O)c3ccccc3C(F)(F)F)cc21 +537987,CCC(=O)N1CCCc2ccc(NC(=O)c3ccccc3C(F)(F)F)cc21,411.10926,[M+Cl]-,20.0,test,CCC(=O)N1CCCc2ccc(NC(=O)c3ccccc3C(F)(F)F)cc21 +537988,CCC(=O)N1CCCc2ccc(NC(=O)c3ccccc3C(F)(F)F)cc21,421.13807,[M+FA]-,20.0,test,CCC(=O)N1CCCc2ccc(NC(=O)c3ccccc3C(F)(F)F)cc21 +537989,CCC(=O)N1CCCc2ccc(NC(=O)c3ccccc3C(F)(F)F)cc21,421.13807,[M+FA]-,20.0,test,CCC(=O)N1CCCc2ccc(NC(=O)c3ccccc3C(F)(F)F)cc21 +537990,CCC(=O)N1CCCc2ccc(NC(=O)c3ccccc3C(F)(F)F)cc21,421.13807,[M+FA]-,60.0,test,CCC(=O)N1CCCc2ccc(NC(=O)c3ccccc3C(F)(F)F)cc21 +537991,CCC(=O)N1CCCc2ccc(NC(=O)c3ccccc3C(F)(F)F)cc21,421.13807,[M+FA]-,15.0,test,CCC(=O)N1CCCc2ccc(NC(=O)c3ccccc3C(F)(F)F)cc21 +537992,CCC(=O)N1CCCc2ccc(NC(=O)c3ccccc3C(F)(F)F)cc21,421.13807,[M+FA]-,20.0,test,CCC(=O)N1CCCc2ccc(NC(=O)c3ccccc3C(F)(F)F)cc21 +537993,CCC(=O)N1CCCc2ccc(NC(=O)c3ccccc3C(F)(F)F)cc21,377.14714,[M+H]+,20.0,test,CCC(=O)N1CCCc2ccc(NC(=O)c3ccccc3C(F)(F)F)cc21 +537994,CCC(=O)N1CCCc2ccc(NC(=O)c3ccccc3C(F)(F)F)cc21,377.14714,[M+H]+,20.0,test,CCC(=O)N1CCCc2ccc(NC(=O)c3ccccc3C(F)(F)F)cc21 +537995,CCC(=O)N1CCCc2ccc(NC(=O)c3ccccc3C(F)(F)F)cc21,377.14714,[M+H]+,30.0,test,CCC(=O)N1CCCc2ccc(NC(=O)c3ccccc3C(F)(F)F)cc21 +537996,CCC(=O)N1CCCc2ccc(NC(=O)c3ccccc3C(F)(F)F)cc21,377.14714,[M+H]+,60.0,test,CCC(=O)N1CCCc2ccc(NC(=O)c3ccccc3C(F)(F)F)cc21 +537997,CCC(=O)N1CCCc2ccc(NC(=O)c3ccccc3C(F)(F)F)cc21,377.14714,[M+H]+,20.0,test,CCC(=O)N1CCCc2ccc(NC(=O)c3ccccc3C(F)(F)F)cc21 +537998,CCC(=O)N1CCCc2ccc(NC(=O)c3ccccc3C(F)(F)F)cc21,377.14714,[M+H]+,45.0,test,CCC(=O)N1CCCc2ccc(NC(=O)c3ccccc3C(F)(F)F)cc21 +537999,CCC(=O)N1CCCc2ccc(NC(=O)c3ccccc3C(F)(F)F)cc21,377.14714,[M+H]+,60.0,test,CCC(=O)N1CCCc2ccc(NC(=O)c3ccccc3C(F)(F)F)cc21 +538000,CCC(=O)N1CCCc2ccc(NC(=O)c3ccccc3C(F)(F)F)cc21,377.14714,[M+H]+,20.0,test,CCC(=O)N1CCCc2ccc(NC(=O)c3ccccc3C(F)(F)F)cc21 +538001,CCC(=O)N1CCCc2ccc(NC(=O)c3ccccc3C(F)(F)F)cc21,399.12908,[M+Na]+,45.0,test,CCC(=O)N1CCCc2ccc(NC(=O)c3ccccc3C(F)(F)F)cc21 +538002,CCC(=O)N1CCCc2ccc(NC(=O)c3ccccc3C(F)(F)F)cc21,399.12908,[M+Na]+,20.0,test,CCC(=O)N1CCCc2ccc(NC(=O)c3ccccc3C(F)(F)F)cc21 +538003,Cc1cc(NC(=O)c2ccccc2C(F)(F)F)ccc1N1CCCCC1=O,377.14714,[M+H]+,20.0,test,Cc1cc(NC(=O)c2ccccc2C(F)(F)F)ccc1N1CCCCC1=O +538004,Cc1cc(NC(=O)c2ccccc2C(F)(F)F)ccc1N1CCCCC1=O,377.14714,[M+H]+,20.0,test,Cc1cc(NC(=O)c2ccccc2C(F)(F)F)ccc1N1CCCCC1=O +538005,Cc1cc(NC(=O)c2ccccc2C(F)(F)F)ccc1N1CCCCC1=O,377.14714,[M+H]+,45.0,test,Cc1cc(NC(=O)c2ccccc2C(F)(F)F)ccc1N1CCCCC1=O +538006,Cc1cc(NC(=O)c2ccccc2C(F)(F)F)ccc1N1CCCCC1=O,377.14714,[M+H]+,60.0,test,Cc1cc(NC(=O)c2ccccc2C(F)(F)F)ccc1N1CCCCC1=O +538007,Cc1cc(NC(=O)c2ccccc2C(F)(F)F)ccc1N1CCCCC1=O,377.14714,[M+H]+,20.0,test,Cc1cc(NC(=O)c2ccccc2C(F)(F)F)ccc1N1CCCCC1=O +538008,Cc1cc(NC(=O)c2ccccc2C(F)(F)F)ccc1N1CCCCC1=O,377.14714,[M+H]+,60.0,test,Cc1cc(NC(=O)c2ccccc2C(F)(F)F)ccc1N1CCCCC1=O +538009,Cc1cc(NC(=O)c2ccccc2C(F)(F)F)ccc1N1CCCCC1=O,377.14714,[M+H]+,45.0,test,Cc1cc(NC(=O)c2ccccc2C(F)(F)F)ccc1N1CCCCC1=O +538010,Cc1cc(NC(=O)c2ccccc2C(F)(F)F)ccc1N1CCCCC1=O,377.14714,[M+H]+,20.0,test,Cc1cc(NC(=O)c2ccccc2C(F)(F)F)ccc1N1CCCCC1=O +538011,Cc1c(F)cc(CCC(=O)NCc2cc(-c3cccs3)ncc2)cc1,353.11294,[M-H]-,20.0,test,Cc1ccc(CCC(=O)NCc2ccnc(-c3cccs3)c2)cc1F +538012,Cc1c(F)cc(CCC(=O)NCc2cc(-c3cccs3)ncc2)cc1,353.11294,[M-H]-,20.0,test,Cc1ccc(CCC(=O)NCc2ccnc(-c3cccs3)c2)cc1F +538013,Cc1c(F)cc(CCC(=O)NCc2cc(-c3cccs3)ncc2)cc1,353.11294,[M-H]-,60.0,test,Cc1ccc(CCC(=O)NCc2ccnc(-c3cccs3)c2)cc1F +538014,Cc1c(F)cc(CCC(=O)NCc2cc(-c3cccs3)ncc2)cc1,353.11294,[M-H]-,60.0,test,Cc1ccc(CCC(=O)NCc2ccnc(-c3cccs3)c2)cc1F +538015,Cc1c(F)cc(CCC(=O)NCc2cc(-c3cccs3)ncc2)cc1,399.11841,[M+FA]-,20.0,test,Cc1ccc(CCC(=O)NCc2ccnc(-c3cccs3)c2)cc1F +538016,Cc1c(F)cc(CCC(=O)NCc2cc(-c3cccs3)ncc2)cc1,399.11841,[M+FA]-,20.0,test,Cc1ccc(CCC(=O)NCc2ccnc(-c3cccs3)c2)cc1F +538017,Cc1c(F)cc(CCC(=O)NCc2cc(-c3cccs3)ncc2)cc1,399.11841,[M+FA]-,60.0,test,Cc1ccc(CCC(=O)NCc2ccnc(-c3cccs3)c2)cc1F +538018,Cc1c(F)cc(CCC(=O)NCc2cc(-c3cccs3)ncc2)cc1,399.11841,[M+FA]-,15.0,test,Cc1ccc(CCC(=O)NCc2ccnc(-c3cccs3)c2)cc1F +538019,Cc1c(F)cc(CCC(=O)NCc2cc(-c3cccs3)ncc2)cc1,399.11841,[M+FA]-,20.0,test,Cc1ccc(CCC(=O)NCc2ccnc(-c3cccs3)c2)cc1F +538020,Cc1c(F)cc(CCC(=O)NCc2cc(-c3cccs3)ncc2)cc1,399.11841,[M+FA]-,60.0,test,Cc1ccc(CCC(=O)NCc2ccnc(-c3cccs3)c2)cc1F +538021,Cc1c(F)cc(CCC(=O)NCc2cc(-c3cccs3)ncc2)cc1,399.11841,[M+FA]-,15.0,test,Cc1ccc(CCC(=O)NCc2ccnc(-c3cccs3)c2)cc1F +538022,Cc1c(F)cc(CCC(=O)NCc2cc(-c3cccs3)ncc2)cc1,399.11841,[M+FA]-,20.0,test,Cc1ccc(CCC(=O)NCc2ccnc(-c3cccs3)c2)cc1F +538023,Cc1c(F)cc(CCC(=O)NCc2cc(-c3cccs3)ncc2)cc1,355.12749,[M+H]+,20.0,test,Cc1ccc(CCC(=O)NCc2ccnc(-c3cccs3)c2)cc1F +538024,Cc1c(F)cc(CCC(=O)NCc2cc(-c3cccs3)ncc2)cc1,355.12749,[M+H]+,20.0,test,Cc1ccc(CCC(=O)NCc2ccnc(-c3cccs3)c2)cc1F +538025,Cc1c(F)cc(CCC(=O)NCc2cc(-c3cccs3)ncc2)cc1,355.12749,[M+H]+,60.0,test,Cc1ccc(CCC(=O)NCc2ccnc(-c3cccs3)c2)cc1F +538026,Cc1c(F)cc(CCC(=O)NCc2cc(-c3cccs3)ncc2)cc1,355.12749,[M+H]+,20.0,test,Cc1ccc(CCC(=O)NCc2ccnc(-c3cccs3)c2)cc1F +538027,Cc1c(F)cc(CCC(=O)NCc2cc(-c3cccs3)ncc2)cc1,355.12749,[M+H]+,60.0,test,Cc1ccc(CCC(=O)NCc2ccnc(-c3cccs3)c2)cc1F +538028,CC(C)(C)S(=O)(=O)c1cc2c(Nc3n[nH]c4c3cc(F)cc4)ccnc2cc1,397.114,[M-H]-,20.0,test,CC(C)(C)S(=O)(=O)c1ccc2nccc(Nc3n[nH]c4ccc(F)cc34)c2c1 +538029,CC(C)(C)S(=O)(=O)c1cc2c(Nc3n[nH]c4c3cc(F)cc4)ccnc2cc1,397.114,[M-H]-,20.0,test,CC(C)(C)S(=O)(=O)c1ccc2nccc(Nc3n[nH]c4ccc(F)cc34)c2c1 +538030,CC(C)(C)S(=O)(=O)c1cc2c(Nc3n[nH]c4c3cc(F)cc4)ccnc2cc1,397.114,[M-H]-,60.0,test,CC(C)(C)S(=O)(=O)c1ccc2nccc(Nc3n[nH]c4ccc(F)cc34)c2c1 +538031,CC(C)(C)S(=O)(=O)c1cc2c(Nc3n[nH]c4c3cc(F)cc4)ccnc2cc1,397.114,[M-H]-,20.0,test,CC(C)(C)S(=O)(=O)c1ccc2nccc(Nc3n[nH]c4ccc(F)cc34)c2c1 +538032,CC(C)(C)S(=O)(=O)c1cc2c(Nc3n[nH]c4c3cc(F)cc4)ccnc2cc1,397.114,[M-H]-,45.0,test,CC(C)(C)S(=O)(=O)c1ccc2nccc(Nc3n[nH]c4ccc(F)cc34)c2c1 +538033,CC(C)(C)S(=O)(=O)c1cc2c(Nc3n[nH]c4c3cc(F)cc4)ccnc2cc1,397.114,[M-H]-,60.0,test,CC(C)(C)S(=O)(=O)c1ccc2nccc(Nc3n[nH]c4ccc(F)cc34)c2c1 +538034,CC(C)(C)S(=O)(=O)c1cc2c(Nc3n[nH]c4c3cc(F)cc4)ccnc2cc1,397.114,[M-H]-,20.0,test,CC(C)(C)S(=O)(=O)c1ccc2nccc(Nc3n[nH]c4ccc(F)cc34)c2c1 +538035,CC(C)(C)S(=O)(=O)c1cc2c(Nc3n[nH]c4c3cc(F)cc4)ccnc2cc1,397.114,[M-H]-,45.0,test,CC(C)(C)S(=O)(=O)c1ccc2nccc(Nc3n[nH]c4ccc(F)cc34)c2c1 +538036,CC(C)(C)S(=O)(=O)c1cc2c(Nc3n[nH]c4c3cc(F)cc4)ccnc2cc1,399.12855,[M+H]+,20.0,test,CC(C)(C)S(=O)(=O)c1ccc2nccc(Nc3n[nH]c4ccc(F)cc34)c2c1 +538037,CC(C)(C)S(=O)(=O)c1cc2c(Nc3n[nH]c4c3cc(F)cc4)ccnc2cc1,399.12855,[M+H]+,20.0,test,CC(C)(C)S(=O)(=O)c1ccc2nccc(Nc3n[nH]c4ccc(F)cc34)c2c1 +538038,CC(C)(C)S(=O)(=O)c1cc2c(Nc3n[nH]c4c3cc(F)cc4)ccnc2cc1,399.12855,[M+H]+,60.0,test,CC(C)(C)S(=O)(=O)c1ccc2nccc(Nc3n[nH]c4ccc(F)cc34)c2c1 +538039,CC(C)(C)S(=O)(=O)c1cc2c(Nc3n[nH]c4c3cc(F)cc4)ccnc2cc1,399.12855,[M+H]+,30.0,test,CC(C)(C)S(=O)(=O)c1ccc2nccc(Nc3n[nH]c4ccc(F)cc34)c2c1 +538040,CC(C)(C)S(=O)(=O)c1cc2c(Nc3n[nH]c4c3cc(F)cc4)ccnc2cc1,399.12855,[M+H]+,20.0,test,CC(C)(C)S(=O)(=O)c1ccc2nccc(Nc3n[nH]c4ccc(F)cc34)c2c1 +538041,CC(C)(C)S(=O)(=O)c1cc2c(Nc3n[nH]c4c3cc(F)cc4)ccnc2cc1,399.12855,[M+H]+,60.0,test,CC(C)(C)S(=O)(=O)c1ccc2nccc(Nc3n[nH]c4ccc(F)cc34)c2c1 +538042,CC(C)(C)S(=O)(=O)c1cc2c(Nc3n[nH]c4c3cc(F)cc4)ccnc2cc1,399.12855,[M+H]+,30.0,test,CC(C)(C)S(=O)(=O)c1ccc2nccc(Nc3n[nH]c4ccc(F)cc34)c2c1 +538043,CC(C)(C)S(=O)(=O)c1cc2c(Nc3n[nH]c4c3cc(F)cc4)ccnc2cc1,399.12855,[M+H]+,20.0,test,CC(C)(C)S(=O)(=O)c1ccc2nccc(Nc3n[nH]c4ccc(F)cc34)c2c1 +538044,O=C(c1cncc2ccccc12)N1CCN(c2ccccc2)CC1,318.16009,[M+H]+,20.0,test,O=C(c1cncc2ccccc12)N1CCN(c2ccccc2)CC1 +538045,O=C(c1cncc2ccccc12)N1CCN(c2ccccc2)CC1,318.16009,[M+H]+,20.0,test,O=C(c1cncc2ccccc12)N1CCN(c2ccccc2)CC1 +538046,O=C(c1cncc2ccccc12)N1CCN(c2ccccc2)CC1,318.16009,[M+H]+,60.0,test,O=C(c1cncc2ccccc12)N1CCN(c2ccccc2)CC1 +538047,O=C(c1cncc2ccccc12)N1CCN(c2ccccc2)CC1,318.16009,[M+H]+,20.0,test,O=C(c1cncc2ccccc12)N1CCN(c2ccccc2)CC1 +538048,O=C(c1cncc2ccccc12)N1CCN(c2ccccc2)CC1,318.16009,[M+H]+,45.0,test,O=C(c1cncc2ccccc12)N1CCN(c2ccccc2)CC1 +538049,O=C(c1cncc2ccccc12)N1CCN(c2ccccc2)CC1,318.16009,[M+H]+,60.0,test,O=C(c1cncc2ccccc12)N1CCN(c2ccccc2)CC1 +538050,O=C(c1cncc2ccccc12)N1CCN(c2ccccc2)CC1,318.16009,[M+H]+,20.0,test,O=C(c1cncc2ccccc12)N1CCN(c2ccccc2)CC1 +538051,O=C(c1cncc2ccccc12)N1CCN(c2ccccc2)CC1,318.16009,[M+H]+,45.0,test,O=C(c1cncc2ccccc12)N1CCN(c2ccccc2)CC1 +538052,COc1c/c(=C2\C=c3ccccc3=N2)[nH]/c1=C\c1c(C)cc(C)[nH]1,316.14554,[M-H]-,20.0,test,COc1c/c(=C2\C=c3ccccc3=N2)[nH]/c1=C\c1[nH]c(C)cc1C +538053,COc1c/c(=C2\C=c3ccccc3=N2)[nH]/c1=C\c1c(C)cc(C)[nH]1,316.14554,[M-H]-,20.0,test,COc1c/c(=C2\C=c3ccccc3=N2)[nH]/c1=C\c1[nH]c(C)cc1C +538054,COc1c/c(=C2\C=c3ccccc3=N2)[nH]/c1=C\c1c(C)cc(C)[nH]1,316.14554,[M-H]-,60.0,test,COc1c/c(=C2\C=c3ccccc3=N2)[nH]/c1=C\c1[nH]c(C)cc1C +538055,COc1c/c(=C2\C=c3ccccc3=N2)[nH]/c1=C\c1c(C)cc(C)[nH]1,316.14554,[M-H]-,30.0,test,COc1c/c(=C2\C=c3ccccc3=N2)[nH]/c1=C\c1[nH]c(C)cc1C +538056,COc1c/c(=C2\C=c3ccccc3=N2)[nH]/c1=C\c1c(C)cc(C)[nH]1,316.14554,[M-H]-,20.0,test,COc1c/c(=C2\C=c3ccccc3=N2)[nH]/c1=C\c1[nH]c(C)cc1C +538057,COc1c/c(=C2\C=c3ccccc3=N2)[nH]/c1=C\c1c(C)cc(C)[nH]1,318.16009,[M+H]+,20.0,test,COc1c/c(=C2\C=c3ccccc3=N2)[nH]/c1=C\c1[nH]c(C)cc1C +538058,COc1c/c(=C2\C=c3ccccc3=N2)[nH]/c1=C\c1c(C)cc(C)[nH]1,318.16009,[M+H]+,20.0,test,COc1c/c(=C2\C=c3ccccc3=N2)[nH]/c1=C\c1[nH]c(C)cc1C +538059,COc1c/c(=C2\C=c3ccccc3=N2)[nH]/c1=C\c1c(C)cc(C)[nH]1,318.16009,[M+H]+,60.0,test,COc1c/c(=C2\C=c3ccccc3=N2)[nH]/c1=C\c1[nH]c(C)cc1C +538060,COc1c/c(=C2\C=c3ccccc3=N2)[nH]/c1=C\c1c(C)cc(C)[nH]1,318.16009,[M+H]+,20.0,test,COc1c/c(=C2\C=c3ccccc3=N2)[nH]/c1=C\c1[nH]c(C)cc1C +538061,COc1c/c(=C2\C=c3ccccc3=N2)[nH]/c1=C\c1c(C)cc(C)[nH]1,318.16009,[M+H]+,45.0,test,COc1c/c(=C2\C=c3ccccc3=N2)[nH]/c1=C\c1[nH]c(C)cc1C +538062,COc1c/c(=C2\C=c3ccccc3=N2)[nH]/c1=C\c1c(C)cc(C)[nH]1,318.16009,[M+H]+,60.0,test,COc1c/c(=C2\C=c3ccccc3=N2)[nH]/c1=C\c1[nH]c(C)cc1C +538063,COc1c/c(=C2\C=c3ccccc3=N2)[nH]/c1=C\c1c(C)cc(C)[nH]1,318.16009,[M+H]+,20.0,test,COc1c/c(=C2\C=c3ccccc3=N2)[nH]/c1=C\c1[nH]c(C)cc1C +538064,COc1c/c(=C2\C=c3ccccc3=N2)[nH]/c1=C\c1c(C)cc(C)[nH]1,318.16009,[M+H]+,45.0,test,COc1c/c(=C2\C=c3ccccc3=N2)[nH]/c1=C\c1[nH]c(C)cc1C +538065,COc1ccc(N2C(C)=Nc3c4c2cc(C)nc4c(C)cc3)cc1,318.16009,[M+H]+,20.0,test,COc1ccc(N2C(C)=Nc3ccc(C)c4nc(C)cc2c34)cc1 +538066,COc1ccc(N2C(C)=Nc3c4c2cc(C)nc4c(C)cc3)cc1,318.16009,[M+H]+,20.0,test,COc1ccc(N2C(C)=Nc3ccc(C)c4nc(C)cc2c34)cc1 +538067,COc1ccc(N2C(C)=Nc3c4c2cc(C)nc4c(C)cc3)cc1,318.16009,[M+H]+,60.0,test,COc1ccc(N2C(C)=Nc3ccc(C)c4nc(C)cc2c34)cc1 +538068,COc1ccc(N2C(C)=Nc3c4c2cc(C)nc4c(C)cc3)cc1,318.16009,[M+H]+,20.0,test,COc1ccc(N2C(C)=Nc3ccc(C)c4nc(C)cc2c34)cc1 +538069,COc1ccc(N2C(C)=Nc3c4c2cc(C)nc4c(C)cc3)cc1,318.16009,[M+H]+,60.0,test,COc1ccc(N2C(C)=Nc3ccc(C)c4nc(C)cc2c34)cc1 +538070,CC1(C)CC(=O)c2c(-c3cnccc3)n(-c3ccccc3)nc2C1,318.16009,[M+H]+,20.0,test,CC1(C)CC(=O)c2c(nn(-c3ccccc3)c2-c2cccnc2)C1 +538071,CC1(C)CC(=O)c2c(-c3cnccc3)n(-c3ccccc3)nc2C1,318.16009,[M+H]+,20.0,test,CC1(C)CC(=O)c2c(nn(-c3ccccc3)c2-c2cccnc2)C1 +538072,CC1(C)CC(=O)c2c(-c3cnccc3)n(-c3ccccc3)nc2C1,318.16009,[M+H]+,60.0,test,CC1(C)CC(=O)c2c(nn(-c3ccccc3)c2-c2cccnc2)C1 +538073,CC1(C)CC(=O)c2c(-c3cnccc3)n(-c3ccccc3)nc2C1,318.16009,[M+H]+,20.0,test,CC1(C)CC(=O)c2c(nn(-c3ccccc3)c2-c2cccnc2)C1 +538074,CC1(C)CC(=O)c2c(-c3cnccc3)n(-c3ccccc3)nc2C1,318.16009,[M+H]+,60.0,test,CC1(C)CC(=O)c2c(nn(-c3ccccc3)c2-c2cccnc2)C1 +538075,CC1(C)CC(=O)c2c(-c3cnccc3)n(-c3ccccc3)nc2C1,318.16009,[M+H]+,20.0,test,CC1(C)CC(=O)c2c(nn(-c3ccccc3)c2-c2cccnc2)C1 +538076,O=C(c1ccc2ccccc2n1)N1CCN(c2ccccc2)CC1,318.16009,[M+H]+,20.0,test,O=C(c1ccc2ccccc2n1)N1CCN(c2ccccc2)CC1 +538077,O=C(c1ccc2ccccc2n1)N1CCN(c2ccccc2)CC1,318.16009,[M+H]+,20.0,test,O=C(c1ccc2ccccc2n1)N1CCN(c2ccccc2)CC1 +538078,O=C(c1ccc2ccccc2n1)N1CCN(c2ccccc2)CC1,318.16009,[M+H]+,60.0,test,O=C(c1ccc2ccccc2n1)N1CCN(c2ccccc2)CC1 +538079,O=C(c1ccc2ccccc2n1)N1CCN(c2ccccc2)CC1,318.16009,[M+H]+,30.0,test,O=C(c1ccc2ccccc2n1)N1CCN(c2ccccc2)CC1 +538080,O=C(c1ccc2ccccc2n1)N1CCN(c2ccccc2)CC1,318.16009,[M+H]+,20.0,test,O=C(c1ccc2ccccc2n1)N1CCN(c2ccccc2)CC1 +538081,O=C(c1ccc2ccccc2n1)N1CCN(c2ccccc2)CC1,318.16009,[M+H]+,60.0,test,O=C(c1ccc2ccccc2n1)N1CCN(c2ccccc2)CC1 +538082,O=C(c1ccc2ccccc2n1)N1CCN(c2ccccc2)CC1,318.16009,[M+H]+,30.0,test,O=C(c1ccc2ccccc2n1)N1CCN(c2ccccc2)CC1 +538083,O=C(c1ccc2ccccc2n1)N1CCN(c2ccccc2)CC1,318.16009,[M+H]+,20.0,test,O=C(c1ccc2ccccc2n1)N1CCN(c2ccccc2)CC1 +538084,Cc1cccc(C(=O)Nc2ccc(NCc3cccnc3)cc2)c1,317.15281,[M]+,45.0,test,Cc1cccc(C(=O)Nc2ccc(NCc3cccnc3)cc2)c1 +538085,Cc1cccc(C(=O)Nc2ccc(NCc3cccnc3)cc2)c1,317.15281,[M]+,45.0,test,Cc1cccc(C(=O)Nc2ccc(NCc3cccnc3)cc2)c1 +538086,Cc1cccc(C(=O)Nc2ccc(NCc3cccnc3)cc2)c1,317.15281,[M]+,45.0,test,Cc1cccc(C(=O)Nc2ccc(NCc3cccnc3)cc2)c1 +538087,Cc1cccc(C(=O)Nc2ccc(NCc3cccnc3)cc2)c1,317.15281,[M]+,20.0,test,Cc1cccc(C(=O)Nc2ccc(NCc3cccnc3)cc2)c1 +538088,Cc1cccc(C(=O)Nc2ccc(NCc3cccnc3)cc2)c1,317.15281,[M]+,60.0,test,Cc1cccc(C(=O)Nc2ccc(NCc3cccnc3)cc2)c1 +538089,Cc1cccc(C(=O)Nc2ccc(NCc3cccnc3)cc2)c1,318.16009,[M+H]+,20.0,test,Cc1cccc(C(=O)Nc2ccc(NCc3cccnc3)cc2)c1 +538090,Cc1cccc(C(=O)Nc2ccc(NCc3cccnc3)cc2)c1,318.16009,[M+H]+,20.0,test,Cc1cccc(C(=O)Nc2ccc(NCc3cccnc3)cc2)c1 +538091,Cc1cccc(C(=O)Nc2ccc(NCc3cccnc3)cc2)c1,318.16009,[M+H]+,45.0,test,Cc1cccc(C(=O)Nc2ccc(NCc3cccnc3)cc2)c1 +538092,Cc1cccc(C(=O)Nc2ccc(NCc3cccnc3)cc2)c1,318.16009,[M+H]+,60.0,test,Cc1cccc(C(=O)Nc2ccc(NCc3cccnc3)cc2)c1 +538093,Cc1cccc(C(=O)Nc2ccc(NCc3cccnc3)cc2)c1,318.16009,[M+H]+,20.0,test,Cc1cccc(C(=O)Nc2ccc(NCc3cccnc3)cc2)c1 +538094,Cc1cccc(C(=O)Nc2ccc(NCc3cccnc3)cc2)c1,318.16009,[M+H]+,45.0,test,Cc1cccc(C(=O)Nc2ccc(NCc3cccnc3)cc2)c1 +538095,Cc1cccc(C(=O)Nc2ccc(NCc3cccnc3)cc2)c1,318.16009,[M+H]+,60.0,test,Cc1cccc(C(=O)Nc2ccc(NCc3cccnc3)cc2)c1 +538096,Cc1cccc(C(=O)Nc2ccc(NCc3cccnc3)cc2)c1,318.16009,[M+H]+,20.0,test,Cc1cccc(C(=O)Nc2ccc(NCc3cccnc3)cc2)c1 +538097,CC1(C)CC(=O)c2c(nn(-c3ccccc3)c2-c2cccnc2)C1,318.16009,[M+H]+,20.0,test,CC1(C)CC(=O)c2c(nn(-c3ccccc3)c2-c2cccnc2)C1 +538098,CC1(C)CC(=O)c2c(nn(-c3ccccc3)c2-c2cccnc2)C1,318.16009,[M+H]+,20.0,test,CC1(C)CC(=O)c2c(nn(-c3ccccc3)c2-c2cccnc2)C1 +538099,CC1(C)CC(=O)c2c(nn(-c3ccccc3)c2-c2cccnc2)C1,318.16009,[M+H]+,60.0,test,CC1(C)CC(=O)c2c(nn(-c3ccccc3)c2-c2cccnc2)C1 +538100,CC1(C)CC(=O)c2c(nn(-c3ccccc3)c2-c2cccnc2)C1,318.16009,[M+H]+,20.0,test,CC1(C)CC(=O)c2c(nn(-c3ccccc3)c2-c2cccnc2)C1 +538101,CC1(C)CC(=O)c2c(nn(-c3ccccc3)c2-c2cccnc2)C1,318.16009,[M+H]+,20.0,test,CC1(C)CC(=O)c2c(nn(-c3ccccc3)c2-c2cccnc2)C1 +538102,CC1(C)CC(=O)c2c(nn(-c3ccccc3)c2-c2cccnc2)C1,318.16009,[M+H]+,60.0,test,CC1(C)CC(=O)c2c(nn(-c3ccccc3)c2-c2cccnc2)C1 +538103,Cc1ccccc1C(=O)NCCc1cnc(-c2ccccc2)nc1,318.16009,[M+H]+,20.0,test,Cc1ccccc1C(=O)NCCc1cnc(-c2ccccc2)nc1 +538104,Cc1ccccc1C(=O)NCCc1cnc(-c2ccccc2)nc1,318.16009,[M+H]+,20.0,test,Cc1ccccc1C(=O)NCCc1cnc(-c2ccccc2)nc1 +538105,Cc1ccccc1C(=O)NCCc1cnc(-c2ccccc2)nc1,318.16009,[M+H]+,45.0,test,Cc1ccccc1C(=O)NCCc1cnc(-c2ccccc2)nc1 +538106,Cc1ccccc1C(=O)NCCc1cnc(-c2ccccc2)nc1,318.16009,[M+H]+,60.0,test,Cc1ccccc1C(=O)NCCc1cnc(-c2ccccc2)nc1 +538107,Cc1ccccc1C(=O)NCCc1cnc(-c2ccccc2)nc1,318.16009,[M+H]+,20.0,test,Cc1ccccc1C(=O)NCCc1cnc(-c2ccccc2)nc1 +538108,Cc1ccccc1C(=O)NCCc1cnc(-c2ccccc2)nc1,318.16009,[M+H]+,60.0,test,Cc1ccccc1C(=O)NCCc1cnc(-c2ccccc2)nc1 +538109,Cc1ccccc1C(=O)NCCc1cnc(-c2ccccc2)nc1,318.16009,[M+H]+,45.0,test,Cc1ccccc1C(=O)NCCc1cnc(-c2ccccc2)nc1 +538110,Cc1ccccc1C(=O)NCCc1cnc(-c2ccccc2)nc1,318.16009,[M+H]+,20.0,test,Cc1ccccc1C(=O)NCCc1cnc(-c2ccccc2)nc1 +538111,CCc1cc(S(=O)(=O)Nc2ccc(C(=O)c3cccs3)cc2)c(OC)cc1,400.06827,[M-H]-,20.0,test,CCc1ccc(OC)c(S(=O)(=O)Nc2ccc(C(=O)c3cccs3)cc2)c1 +538112,CCc1cc(S(=O)(=O)Nc2ccc(C(=O)c3cccs3)cc2)c(OC)cc1,400.06827,[M-H]-,20.0,test,CCc1ccc(OC)c(S(=O)(=O)Nc2ccc(C(=O)c3cccs3)cc2)c1 +538113,CCc1cc(S(=O)(=O)Nc2ccc(C(=O)c3cccs3)cc2)c(OC)cc1,400.06827,[M-H]-,60.0,test,CCc1ccc(OC)c(S(=O)(=O)Nc2ccc(C(=O)c3cccs3)cc2)c1 +538114,CCc1cc(S(=O)(=O)Nc2ccc(C(=O)c3cccs3)cc2)c(OC)cc1,400.06827,[M-H]-,20.0,test,CCc1ccc(OC)c(S(=O)(=O)Nc2ccc(C(=O)c3cccs3)cc2)c1 +538115,CCc1cc(S(=O)(=O)Nc2ccc(C(=O)c3cccs3)cc2)c(OC)cc1,400.06827,[M-H]-,45.0,test,CCc1ccc(OC)c(S(=O)(=O)Nc2ccc(C(=O)c3cccs3)cc2)c1 +538116,CCc1cc(S(=O)(=O)Nc2ccc(C(=O)c3cccs3)cc2)c(OC)cc1,400.06827,[M-H]-,60.0,test,CCc1ccc(OC)c(S(=O)(=O)Nc2ccc(C(=O)c3cccs3)cc2)c1 +538117,CCc1cc(S(=O)(=O)Nc2ccc(C(=O)c3cccs3)cc2)c(OC)cc1,400.06827,[M-H]-,20.0,test,CCc1ccc(OC)c(S(=O)(=O)Nc2ccc(C(=O)c3cccs3)cc2)c1 +538118,CCc1cc(S(=O)(=O)Nc2ccc(C(=O)c3cccs3)cc2)c(OC)cc1,400.06827,[M-H]-,45.0,test,CCc1ccc(OC)c(S(=O)(=O)Nc2ccc(C(=O)c3cccs3)cc2)c1 +538119,CCc1cc(S(=O)(=O)Nc2ccc(C(=O)c3cccs3)cc2)c(OC)cc1,402.08283,[M+H]+,20.0,test,CCc1ccc(OC)c(S(=O)(=O)Nc2ccc(C(=O)c3cccs3)cc2)c1 +538120,CCc1cc(S(=O)(=O)Nc2ccc(C(=O)c3cccs3)cc2)c(OC)cc1,402.08283,[M+H]+,20.0,test,CCc1ccc(OC)c(S(=O)(=O)Nc2ccc(C(=O)c3cccs3)cc2)c1 +538121,CCc1cc(S(=O)(=O)Nc2ccc(C(=O)c3cccs3)cc2)c(OC)cc1,402.08283,[M+H]+,60.0,test,CCc1ccc(OC)c(S(=O)(=O)Nc2ccc(C(=O)c3cccs3)cc2)c1 +538122,CCc1cc(S(=O)(=O)Nc2ccc(C(=O)c3cccs3)cc2)c(OC)cc1,402.08283,[M+H]+,30.0,test,CCc1ccc(OC)c(S(=O)(=O)Nc2ccc(C(=O)c3cccs3)cc2)c1 +538123,CCc1cc(S(=O)(=O)Nc2ccc(C(=O)c3cccs3)cc2)c(OC)cc1,402.08283,[M+H]+,20.0,test,CCc1ccc(OC)c(S(=O)(=O)Nc2ccc(C(=O)c3cccs3)cc2)c1 +538124,N[C@](CC1c2ccccc2Oc2ccccc21)(C(=O)O)[C@H]1C[C@@H]1C(=O)O,352.11905,[M-H]-,20.0,test,N[C@](CC1c2ccccc2Oc2ccccc21)(C(=O)O)[C@H]1C[C@@H]1C(=O)O +538125,N[C@](CC1c2ccccc2Oc2ccccc21)(C(=O)O)[C@H]1C[C@@H]1C(=O)O,352.11905,[M-H]-,20.0,test,N[C@](CC1c2ccccc2Oc2ccccc21)(C(=O)O)[C@H]1C[C@@H]1C(=O)O +538126,N[C@](CC1c2ccccc2Oc2ccccc21)(C(=O)O)[C@H]1C[C@@H]1C(=O)O,352.11905,[M-H]-,60.0,test,N[C@](CC1c2ccccc2Oc2ccccc21)(C(=O)O)[C@H]1C[C@@H]1C(=O)O +538127,N[C@](CC1c2ccccc2Oc2ccccc21)(C(=O)O)[C@H]1C[C@@H]1C(=O)O,352.11905,[M-H]-,30.0,test,N[C@](CC1c2ccccc2Oc2ccccc21)(C(=O)O)[C@H]1C[C@@H]1C(=O)O +538128,N[C@](CC1c2ccccc2Oc2ccccc21)(C(=O)O)[C@H]1C[C@@H]1C(=O)O,352.11905,[M-H]-,20.0,test,N[C@](CC1c2ccccc2Oc2ccccc21)(C(=O)O)[C@H]1C[C@@H]1C(=O)O +538129,CN1CCc2cc3c(cc2C(=O)Cc2c(C1)c1c(cc2)OCO1)OCO3,354.1336,[M+H]+,20.0,test,CN1CCc2cc3c(cc2C(=O)Cc2ccc4c(c2C1)OCO4)OCO3 +538130,CN1CCc2cc3c(cc2C(=O)Cc2c(C1)c1c(cc2)OCO1)OCO3,354.1336,[M+H]+,20.0,test,CN1CCc2cc3c(cc2C(=O)Cc2ccc4c(c2C1)OCO4)OCO3 +538131,CN1CCc2cc3c(cc2C(=O)Cc2c(C1)c1c(cc2)OCO1)OCO3,354.1336,[M+H]+,60.0,test,CN1CCc2cc3c(cc2C(=O)Cc2ccc4c(c2C1)OCO4)OCO3 +538132,CN1CCc2cc3c(cc2C(=O)Cc2c(C1)c1c(cc2)OCO1)OCO3,354.1336,[M+H]+,20.0,test,CN1CCc2cc3c(cc2C(=O)Cc2ccc4c(c2C1)OCO4)OCO3 +538133,CN1CCc2cc3c(cc2C(=O)Cc2c(C1)c1c(cc2)OCO1)OCO3,354.1336,[M+H]+,45.0,test,CN1CCc2cc3c(cc2C(=O)Cc2ccc4c(c2C1)OCO4)OCO3 +538134,CN1Cc2c(ccc3c2OCO3)[C@@H]2[C@H]1c1cc3c(cc1C[C@@H]2O)OCO3,354.1336,[M+H]+,20.0,test,CN1Cc2c(ccc3c2OCO3)[C@@H]2[C@H]1c1cc3c(cc1C[C@@H]2O)OCO3 +538135,CN1Cc2c(ccc3c2OCO3)[C@@H]2[C@H]1c1cc3c(cc1C[C@@H]2O)OCO3,354.1336,[M+H]+,20.0,test,CN1Cc2c(ccc3c2OCO3)[C@@H]2[C@H]1c1cc3c(cc1C[C@@H]2O)OCO3 +538136,CN1Cc2c(ccc3c2OCO3)[C@@H]2[C@H]1c1cc3c(cc1C[C@@H]2O)OCO3,354.1336,[M+H]+,60.0,test,CN1Cc2c(ccc3c2OCO3)[C@@H]2[C@H]1c1cc3c(cc1C[C@@H]2O)OCO3 +538137,CN1Cc2c(ccc3c2OCO3)[C@@H]2[C@H]1c1cc3c(cc1C[C@@H]2O)OCO3,354.1336,[M+H]+,20.0,test,CN1Cc2c(ccc3c2OCO3)[C@@H]2[C@H]1c1cc3c(cc1C[C@@H]2O)OCO3 +538138,CN1Cc2c(ccc3c2OCO3)[C@@H]2[C@H]1c1cc3c(cc1C[C@@H]2O)OCO3,354.1336,[M+H]+,45.0,test,CN1Cc2c(ccc3c2OCO3)[C@@H]2[C@H]1c1cc3c(cc1C[C@@H]2O)OCO3 +538139,N[C@](CC1c2ccccc2Oc2ccccc21)(C(=O)O)[C@H]1C[C@@H]1C(=O)O,354.1336,[M+H]+,20.0,test,N[C@](CC1c2ccccc2Oc2ccccc21)(C(=O)O)[C@H]1C[C@@H]1C(=O)O +538140,N[C@](CC1c2ccccc2Oc2ccccc21)(C(=O)O)[C@H]1C[C@@H]1C(=O)O,354.1336,[M+H]+,20.0,test,N[C@](CC1c2ccccc2Oc2ccccc21)(C(=O)O)[C@H]1C[C@@H]1C(=O)O +538141,N[C@](CC1c2ccccc2Oc2ccccc21)(C(=O)O)[C@H]1C[C@@H]1C(=O)O,354.1336,[M+H]+,60.0,test,N[C@](CC1c2ccccc2Oc2ccccc21)(C(=O)O)[C@H]1C[C@@H]1C(=O)O +538142,N[C@](CC1c2ccccc2Oc2ccccc21)(C(=O)O)[C@H]1C[C@@H]1C(=O)O,354.1336,[M+H]+,30.0,test,N[C@](CC1c2ccccc2Oc2ccccc21)(C(=O)O)[C@H]1C[C@@H]1C(=O)O +538143,N[C@](CC1c2ccccc2Oc2ccccc21)(C(=O)O)[C@H]1C[C@@H]1C(=O)O,354.1336,[M+H]+,20.0,test,N[C@](CC1c2ccccc2Oc2ccccc21)(C(=O)O)[C@H]1C[C@@H]1C(=O)O +538144,N[C@](CC1c2ccccc2Oc2ccccc21)(C(=O)O)[C@H]1C[C@@H]1C(=O)O,354.1336,[M+H]+,60.0,test,N[C@](CC1c2ccccc2Oc2ccccc21)(C(=O)O)[C@H]1C[C@@H]1C(=O)O +538145,N[C@](CC1c2ccccc2Oc2ccccc21)(C(=O)O)[C@H]1C[C@@H]1C(=O)O,354.1336,[M+H]+,20.0,test,N[C@](CC1c2ccccc2Oc2ccccc21)(C(=O)O)[C@H]1C[C@@H]1C(=O)O +538146,COC(=O)c1ccc(C(=O)NCC#CCOc2ccccc2OC)cc1,352.11905,[M-H]-,20.0,test,COC(=O)c1ccc(C(=O)NCC#CCOc2ccccc2OC)cc1 +538147,COC(=O)c1ccc(C(=O)NCC#CCOc2ccccc2OC)cc1,352.11905,[M-H]-,20.0,test,COC(=O)c1ccc(C(=O)NCC#CCOc2ccccc2OC)cc1 +538148,COC(=O)c1ccc(C(=O)NCC#CCOc2ccccc2OC)cc1,352.11905,[M-H]-,60.0,test,COC(=O)c1ccc(C(=O)NCC#CCOc2ccccc2OC)cc1 +538149,COC(=O)c1ccc(C(=O)NCC#CCOc2ccccc2OC)cc1,352.11905,[M-H]-,15.0,test,COC(=O)c1ccc(C(=O)NCC#CCOc2ccccc2OC)cc1 +538150,COC(=O)c1ccc(C(=O)NCC#CCOc2ccccc2OC)cc1,352.11905,[M-H]-,20.0,test,COC(=O)c1ccc(C(=O)NCC#CCOc2ccccc2OC)cc1 +538151,COC(=O)c1ccc(C(=O)NCC#CCOc2ccccc2OC)cc1,398.12453,[M+FA]-,20.0,test,COC(=O)c1ccc(C(=O)NCC#CCOc2ccccc2OC)cc1 +538152,COC(=O)c1ccc(C(=O)NCC#CCOc2ccccc2OC)cc1,398.12453,[M+FA]-,20.0,test,COC(=O)c1ccc(C(=O)NCC#CCOc2ccccc2OC)cc1 +538153,COC(=O)c1ccc(C(=O)NCC#CCOc2ccccc2OC)cc1,398.12453,[M+FA]-,60.0,test,COC(=O)c1ccc(C(=O)NCC#CCOc2ccccc2OC)cc1 +538154,COC(=O)c1ccc(C(=O)NCC#CCOc2ccccc2OC)cc1,398.12453,[M+FA]-,15.0,test,COC(=O)c1ccc(C(=O)NCC#CCOc2ccccc2OC)cc1 +538155,COC(=O)c1ccc(C(=O)NCC#CCOc2ccccc2OC)cc1,398.12453,[M+FA]-,20.0,test,COC(=O)c1ccc(C(=O)NCC#CCOc2ccccc2OC)cc1 +538156,COC(=O)c1ccc(C(=O)NCC#CCOc2ccccc2OC)cc1,354.1336,[M+H]+,20.0,test,COC(=O)c1ccc(C(=O)NCC#CCOc2ccccc2OC)cc1 +538157,COC(=O)c1ccc(C(=O)NCC#CCOc2ccccc2OC)cc1,354.1336,[M+H]+,20.0,test,COC(=O)c1ccc(C(=O)NCC#CCOc2ccccc2OC)cc1 +538158,COC(=O)c1ccc(C(=O)NCC#CCOc2ccccc2OC)cc1,354.1336,[M+H]+,60.0,test,COC(=O)c1ccc(C(=O)NCC#CCOc2ccccc2OC)cc1 +538159,COC(=O)c1ccc(C(=O)NCC#CCOc2ccccc2OC)cc1,354.1336,[M+H]+,15.0,test,COC(=O)c1ccc(C(=O)NCC#CCOc2ccccc2OC)cc1 +538160,COC(=O)c1ccc(C(=O)NCC#CCOc2ccccc2OC)cc1,354.1336,[M+H]+,20.0,test,COC(=O)c1ccc(C(=O)NCC#CCOc2ccccc2OC)cc1 +538161,CN1Cc2c(ccc3c2OCO3)[C@@H]2[C@H]1c1cc3c(cc1C[C@@H]2O)OCO3,354.1336,[M+H]+,20.0,test,CN1Cc2c(ccc3c2OCO3)[C@@H]2[C@H]1c1cc3c(cc1C[C@@H]2O)OCO3 +538162,CN1Cc2c(ccc3c2OCO3)[C@@H]2[C@H]1c1cc3c(cc1C[C@@H]2O)OCO3,354.1336,[M+H]+,20.0,test,CN1Cc2c(ccc3c2OCO3)[C@@H]2[C@H]1c1cc3c(cc1C[C@@H]2O)OCO3 +538163,CN1Cc2c(ccc3c2OCO3)[C@@H]2[C@H]1c1cc3c(cc1C[C@@H]2O)OCO3,354.1336,[M+H]+,60.0,test,CN1Cc2c(ccc3c2OCO3)[C@@H]2[C@H]1c1cc3c(cc1C[C@@H]2O)OCO3 +538164,CN1Cc2c(ccc3c2OCO3)[C@@H]2[C@H]1c1cc3c(cc1C[C@@H]2O)OCO3,354.1336,[M+H]+,30.0,test,CN1Cc2c(ccc3c2OCO3)[C@@H]2[C@H]1c1cc3c(cc1C[C@@H]2O)OCO3 +538165,CN1Cc2c(ccc3c2OCO3)[C@@H]2[C@H]1c1cc3c(cc1C[C@@H]2O)OCO3,354.1336,[M+H]+,20.0,test,CN1Cc2c(ccc3c2OCO3)[C@@H]2[C@H]1c1cc3c(cc1C[C@@H]2O)OCO3 +538166,CN1Cc2c(ccc3c2OCO3)[C@@H]2[C@H]1c1cc3c(cc1C[C@@H]2O)OCO3,354.1336,[M+H]+,60.0,test,CN1Cc2c(ccc3c2OCO3)[C@@H]2[C@H]1c1cc3c(cc1C[C@@H]2O)OCO3 +538167,CN1Cc2c(ccc3c2OCO3)[C@@H]2[C@H]1c1cc3c(cc1C[C@@H]2O)OCO3,354.1336,[M+H]+,30.0,test,CN1Cc2c(ccc3c2OCO3)[C@@H]2[C@H]1c1cc3c(cc1C[C@@H]2O)OCO3 +538168,CN1Cc2c(ccc3c2OCO3)[C@@H]2[C@H]1c1cc3c(cc1C[C@@H]2O)OCO3,354.1336,[M+H]+,20.0,test,CN1Cc2c(ccc3c2OCO3)[C@@H]2[C@H]1c1cc3c(cc1C[C@@H]2O)OCO3 +538169,COc1c(O)cc2c(c1)CCN(C)C21Cc2c(C1=O)c1c(cc2)OCO1,354.1336,[M+H]+,20.0,test,COc1cc2c(cc1O)C1(Cc3ccc4c(c3C1=O)OCO4)N(C)CC2 +538170,COc1c(O)cc2c(c1)CCN(C)C21Cc2c(C1=O)c1c(cc2)OCO1,354.1336,[M+H]+,20.0,test,COc1cc2c(cc1O)C1(Cc3ccc4c(c3C1=O)OCO4)N(C)CC2 +538171,COc1c(O)cc2c(c1)CCN(C)C21Cc2c(C1=O)c1c(cc2)OCO1,354.1336,[M+H]+,60.0,test,COc1cc2c(cc1O)C1(Cc3ccc4c(c3C1=O)OCO4)N(C)CC2 +538172,COc1c(O)cc2c(c1)CCN(C)C21Cc2c(C1=O)c1c(cc2)OCO1,354.1336,[M+H]+,30.0,test,COc1cc2c(cc1O)C1(Cc3ccc4c(c3C1=O)OCO4)N(C)CC2 +538173,COc1c(O)cc2c(c1)CCN(C)C21Cc2c(C1=O)c1c(cc2)OCO1,354.1336,[M+H]+,20.0,test,COc1cc2c(cc1O)C1(Cc3ccc4c(c3C1=O)OCO4)N(C)CC2 +538174,COc1c(O)cc2c(c1)CCN(C)C21Cc2c(C1=O)c1c(cc2)OCO1,354.1336,[M+H]+,60.0,test,COc1cc2c(cc1O)C1(Cc3ccc4c(c3C1=O)OCO4)N(C)CC2 +538175,COc1c(O)cc2c(c1)CCN(C)C21Cc2c(C1=O)c1c(cc2)OCO1,354.1336,[M+H]+,30.0,test,COc1cc2c(cc1O)C1(Cc3ccc4c(c3C1=O)OCO4)N(C)CC2 +538176,COc1c(O)cc2c(c1)CCN(C)C21Cc2c(C1=O)c1c(cc2)OCO1,354.1336,[M+H]+,20.0,test,COc1cc2c(cc1O)C1(Cc3ccc4c(c3C1=O)OCO4)N(C)CC2 +538177,CN1CCc2cc3c(cc2C(=O)Cc2cc4c(cc2C1)OCO4)OCO3,354.1336,[M+H]+,20.0,test,CN1CCc2cc3c(cc2C(=O)Cc2cc4c(cc2C1)OCO4)OCO3 +538178,CN1CCc2cc3c(cc2C(=O)Cc2cc4c(cc2C1)OCO4)OCO3,354.1336,[M+H]+,20.0,test,CN1CCc2cc3c(cc2C(=O)Cc2cc4c(cc2C1)OCO4)OCO3 +538179,CN1CCc2cc3c(cc2C(=O)Cc2cc4c(cc2C1)OCO4)OCO3,354.1336,[M+H]+,60.0,test,CN1CCc2cc3c(cc2C(=O)Cc2cc4c(cc2C1)OCO4)OCO3 +538180,CN1CCc2cc3c(cc2C(=O)Cc2cc4c(cc2C1)OCO4)OCO3,354.1336,[M+H]+,20.0,test,CN1CCc2cc3c(cc2C(=O)Cc2cc4c(cc2C1)OCO4)OCO3 +538181,CN1CCc2cc3c(cc2C(=O)Cc2cc4c(cc2C1)OCO4)OCO3,354.1336,[M+H]+,45.0,test,CN1CCc2cc3c(cc2C(=O)Cc2cc4c(cc2C1)OCO4)OCO3 +538182,CN1CCc2cc3c(cc2C(=O)Cc2cc4c(cc2C1)OCO4)OCO3,354.1336,[M+H]+,60.0,test,CN1CCc2cc3c(cc2C(=O)Cc2cc4c(cc2C1)OCO4)OCO3 +538183,CN1CCc2cc3c(cc2C(=O)Cc2cc4c(cc2C1)OCO4)OCO3,354.1336,[M+H]+,20.0,test,CN1CCc2cc3c(cc2C(=O)Cc2cc4c(cc2C1)OCO4)OCO3 +538184,CN1CCc2cc3c(cc2C(=O)Cc2cc4c(cc2C1)OCO4)OCO3,354.1336,[M+H]+,45.0,test,CN1CCc2cc3c(cc2C(=O)Cc2cc4c(cc2C1)OCO4)OCO3 +538185,CCOC(=O)c1oc2cc(NC(=O)c3ccccc3OC)ccc2c1C,354.1336,[M+H]+,20.0,test,CCOC(=O)c1oc2cc(NC(=O)c3ccccc3OC)ccc2c1C +538186,CCOC(=O)c1oc2cc(NC(=O)c3ccccc3OC)ccc2c1C,354.1336,[M+H]+,20.0,test,CCOC(=O)c1oc2cc(NC(=O)c3ccccc3OC)ccc2c1C +538187,CCOC(=O)c1oc2cc(NC(=O)c3ccccc3OC)ccc2c1C,354.1336,[M+H]+,60.0,test,CCOC(=O)c1oc2cc(NC(=O)c3ccccc3OC)ccc2c1C +538188,CCOC(=O)c1oc2cc(NC(=O)c3ccccc3OC)ccc2c1C,354.1336,[M+H]+,30.0,test,CCOC(=O)c1oc2cc(NC(=O)c3ccccc3OC)ccc2c1C +538189,CCOC(=O)c1oc2cc(NC(=O)c3ccccc3OC)ccc2c1C,354.1336,[M+H]+,20.0,test,CCOC(=O)c1oc2cc(NC(=O)c3ccccc3OC)ccc2c1C +538190,CCOC(=O)c1oc2cc(NC(=O)c3ccccc3OC)ccc2c1C,354.1336,[M+H]+,60.0,test,CCOC(=O)c1oc2cc(NC(=O)c3ccccc3OC)ccc2c1C +538191,CCOC(=O)c1oc2cc(NC(=O)c3ccccc3OC)ccc2c1C,354.1336,[M+H]+,30.0,test,CCOC(=O)c1oc2cc(NC(=O)c3ccccc3OC)ccc2c1C +538192,CCOC(=O)c1oc2cc(NC(=O)c3ccccc3OC)ccc2c1C,354.1336,[M+H]+,20.0,test,CCOC(=O)c1oc2cc(NC(=O)c3ccccc3OC)ccc2c1C +538193,COc1c(-c2nn3c(C4CCN(C)CC4)nnc3s2)cc2ccccc2c1Br,458.06447,[M+H]+,20.0,test,COc1c(-c2nn3c(C4CCN(C)CC4)nnc3s2)cc2ccccc2c1Br +538194,COc1c(-c2nn3c(C4CCN(C)CC4)nnc3s2)cc2ccccc2c1Br,458.06447,[M+H]+,20.0,test,COc1c(-c2nn3c(C4CCN(C)CC4)nnc3s2)cc2ccccc2c1Br +538195,COc1c(-c2nn3c(C4CCN(C)CC4)nnc3s2)cc2ccccc2c1Br,458.06447,[M+H]+,45.0,test,COc1c(-c2nn3c(C4CCN(C)CC4)nnc3s2)cc2ccccc2c1Br +538196,COc1c(-c2nn3c(C4CCN(C)CC4)nnc3s2)cc2ccccc2c1Br,458.06447,[M+H]+,60.0,test,COc1c(-c2nn3c(C4CCN(C)CC4)nnc3s2)cc2ccccc2c1Br +538197,COc1c(-c2nn3c(C4CCN(C)CC4)nnc3s2)cc2ccccc2c1Br,458.06447,[M+H]+,20.0,test,COc1c(-c2nn3c(C4CCN(C)CC4)nnc3s2)cc2ccccc2c1Br +538198,CCc1nc(-c2csc(S(=O)(=O)N3CCCC(C(=O)Nc4ccc(F)c(Cl)c4)C3)c2)no1,497.05258,[M-H]-,20.0,test,CCc1nc(-c2csc(S(=O)(=O)N3CCCC(C(=O)Nc4ccc(F)c(Cl)c4)C3)c2)no1 +538199,CCc1nc(-c2csc(S(=O)(=O)N3CCCC(C(=O)Nc4ccc(F)c(Cl)c4)C3)c2)no1,497.05258,[M-H]-,20.0,test,CCc1nc(-c2csc(S(=O)(=O)N3CCCC(C(=O)Nc4ccc(F)c(Cl)c4)C3)c2)no1 +538200,CCc1nc(-c2csc(S(=O)(=O)N3CCCC(C(=O)Nc4ccc(F)c(Cl)c4)C3)c2)no1,497.05258,[M-H]-,45.0,test,CCc1nc(-c2csc(S(=O)(=O)N3CCCC(C(=O)Nc4ccc(F)c(Cl)c4)C3)c2)no1 +538201,CCc1nc(-c2csc(S(=O)(=O)N3CCCC(C(=O)Nc4ccc(F)c(Cl)c4)C3)c2)no1,497.05258,[M-H]-,60.0,test,CCc1nc(-c2csc(S(=O)(=O)N3CCCC(C(=O)Nc4ccc(F)c(Cl)c4)C3)c2)no1 +538202,CCc1nc(-c2csc(S(=O)(=O)N3CCCC(C(=O)Nc4ccc(F)c(Cl)c4)C3)c2)no1,497.05258,[M-H]-,20.0,test,CCc1nc(-c2csc(S(=O)(=O)N3CCCC(C(=O)Nc4ccc(F)c(Cl)c4)C3)c2)no1 +538203,CCc1nc(-c2csc(S(=O)(=O)N3CCCC(C(=O)Nc4ccc(F)c(Cl)c4)C3)c2)no1,497.05258,[M-H]-,45.0,test,CCc1nc(-c2csc(S(=O)(=O)N3CCCC(C(=O)Nc4ccc(F)c(Cl)c4)C3)c2)no1 +538204,CCc1nc(-c2csc(S(=O)(=O)N3CCCC(C(=O)Nc4ccc(F)c(Cl)c4)C3)c2)no1,497.05258,[M-H]-,60.0,test,CCc1nc(-c2csc(S(=O)(=O)N3CCCC(C(=O)Nc4ccc(F)c(Cl)c4)C3)c2)no1 +538205,CCc1nc(-c2csc(S(=O)(=O)N3CCCC(C(=O)Nc4ccc(F)c(Cl)c4)C3)c2)no1,497.05258,[M-H]-,20.0,test,CCc1nc(-c2csc(S(=O)(=O)N3CCCC(C(=O)Nc4ccc(F)c(Cl)c4)C3)c2)no1 +538206,CCc1nc(-c2csc(S(=O)(=O)N3CCCC(C(=O)Nc4ccc(F)c(Cl)c4)C3)c2)no1,533.02925,[M+Cl]-,20.0,test,CCc1nc(-c2csc(S(=O)(=O)N3CCCC(C(=O)Nc4ccc(F)c(Cl)c4)C3)c2)no1 +538207,CCc1nc(-c2csc(S(=O)(=O)N3CCCC(C(=O)Nc4ccc(F)c(Cl)c4)C3)c2)no1,533.02925,[M+Cl]-,20.0,test,CCc1nc(-c2csc(S(=O)(=O)N3CCCC(C(=O)Nc4ccc(F)c(Cl)c4)C3)c2)no1 +538208,CCc1nc(-c2csc(S(=O)(=O)N3CCCC(C(=O)Nc4ccc(F)c(Cl)c4)C3)c2)no1,533.02925,[M+Cl]-,60.0,test,CCc1nc(-c2csc(S(=O)(=O)N3CCCC(C(=O)Nc4ccc(F)c(Cl)c4)C3)c2)no1 +538209,CCc1nc(-c2csc(S(=O)(=O)N3CCCC(C(=O)Nc4ccc(F)c(Cl)c4)C3)c2)no1,543.05806,[M+FA]-,20.0,test,CCc1nc(-c2csc(S(=O)(=O)N3CCCC(C(=O)Nc4ccc(F)c(Cl)c4)C3)c2)no1 +538210,CCc1nc(-c2csc(S(=O)(=O)N3CCCC(C(=O)Nc4ccc(F)c(Cl)c4)C3)c2)no1,543.05806,[M+FA]-,20.0,test,CCc1nc(-c2csc(S(=O)(=O)N3CCCC(C(=O)Nc4ccc(F)c(Cl)c4)C3)c2)no1 +538211,CCc1nc(-c2csc(S(=O)(=O)N3CCCC(C(=O)Nc4ccc(F)c(Cl)c4)C3)c2)no1,543.05806,[M+FA]-,60.0,test,CCc1nc(-c2csc(S(=O)(=O)N3CCCC(C(=O)Nc4ccc(F)c(Cl)c4)C3)c2)no1 +538212,CCc1nc(-c2csc(S(=O)(=O)N3CCCC(C(=O)Nc4ccc(F)c(Cl)c4)C3)c2)no1,543.05806,[M+FA]-,15.0,test,CCc1nc(-c2csc(S(=O)(=O)N3CCCC(C(=O)Nc4ccc(F)c(Cl)c4)C3)c2)no1 +538213,CCc1nc(-c2csc(S(=O)(=O)N3CCCC(C(=O)Nc4ccc(F)c(Cl)c4)C3)c2)no1,543.05806,[M+FA]-,20.0,test,CCc1nc(-c2csc(S(=O)(=O)N3CCCC(C(=O)Nc4ccc(F)c(Cl)c4)C3)c2)no1 +538214,CCc1nc(-c2csc(S(=O)(=O)N3CCCC(C(=O)Nc4ccc(F)c(Cl)c4)C3)c2)no1,499.06713,[M+H]+,20.0,test,CCc1nc(-c2csc(S(=O)(=O)N3CCCC(C(=O)Nc4ccc(F)c(Cl)c4)C3)c2)no1 +538215,CCc1nc(-c2csc(S(=O)(=O)N3CCCC(C(=O)Nc4ccc(F)c(Cl)c4)C3)c2)no1,499.06713,[M+H]+,20.0,test,CCc1nc(-c2csc(S(=O)(=O)N3CCCC(C(=O)Nc4ccc(F)c(Cl)c4)C3)c2)no1 +538216,CCc1nc(-c2csc(S(=O)(=O)N3CCCC(C(=O)Nc4ccc(F)c(Cl)c4)C3)c2)no1,499.06713,[M+H]+,60.0,test,CCc1nc(-c2csc(S(=O)(=O)N3CCCC(C(=O)Nc4ccc(F)c(Cl)c4)C3)c2)no1 +538217,CCc1nc(-c2csc(S(=O)(=O)N3CCCC(C(=O)Nc4ccc(F)c(Cl)c4)C3)c2)no1,499.06713,[M+H]+,30.0,test,CCc1nc(-c2csc(S(=O)(=O)N3CCCC(C(=O)Nc4ccc(F)c(Cl)c4)C3)c2)no1 +538218,CCc1nc(-c2csc(S(=O)(=O)N3CCCC(C(=O)Nc4ccc(F)c(Cl)c4)C3)c2)no1,499.06713,[M+H]+,20.0,test,CCc1nc(-c2csc(S(=O)(=O)N3CCCC(C(=O)Nc4ccc(F)c(Cl)c4)C3)c2)no1 +538219,CN(C)c1ccc(/C=N/NC(=O)c2ccn(Cc3ccc(Cl)cc3)n2)cc1,381.13509,[M]+,30.0,test,CN(C)c1ccc(/C=N/NC(=O)c2ccn(Cc3ccc(Cl)cc3)n2)cc1 +538220,CN(C)c1ccc(/C=N/NC(=O)c2ccn(Cc3ccc(Cl)cc3)n2)cc1,381.13509,[M]+,30.0,test,CN(C)c1ccc(/C=N/NC(=O)c2ccn(Cc3ccc(Cl)cc3)n2)cc1 +538221,CN(C)c1ccc(/C=N/NC(=O)c2ccn(Cc3ccc(Cl)cc3)n2)cc1,381.13509,[M]+,60.0,test,CN(C)c1ccc(/C=N/NC(=O)c2ccn(Cc3ccc(Cl)cc3)n2)cc1 +538222,CN(C)c1ccc(/C=N/NC(=O)c2ccn(Cc3ccc(Cl)cc3)n2)cc1,381.13509,[M]+,20.0,test,CN(C)c1ccc(/C=N/NC(=O)c2ccn(Cc3ccc(Cl)cc3)n2)cc1 +538223,CN(C)c1ccc(/C=N/NC(=O)c2ccn(Cc3ccc(Cl)cc3)n2)cc1,381.13509,[M]+,30.0,test,CN(C)c1ccc(/C=N/NC(=O)c2ccn(Cc3ccc(Cl)cc3)n2)cc1 +538224,CN(C)c1ccc(/C=N/NC(=O)c2ccn(Cc3ccc(Cl)cc3)n2)cc1,382.14291,[M+H]+,20.0,test,CN(C)c1ccc(/C=N/NC(=O)c2ccn(Cc3ccc(Cl)cc3)n2)cc1 +538225,CN(C)c1ccc(/C=N/NC(=O)c2ccn(Cc3ccc(Cl)cc3)n2)cc1,382.14291,[M+H]+,20.0,test,CN(C)c1ccc(/C=N/NC(=O)c2ccn(Cc3ccc(Cl)cc3)n2)cc1 +538226,CN(C)c1ccc(/C=N/NC(=O)c2ccn(Cc3ccc(Cl)cc3)n2)cc1,382.14291,[M+H]+,60.0,test,CN(C)c1ccc(/C=N/NC(=O)c2ccn(Cc3ccc(Cl)cc3)n2)cc1 +538227,CN(C)c1ccc(/C=N/NC(=O)c2ccn(Cc3ccc(Cl)cc3)n2)cc1,382.14291,[M+H]+,30.0,test,CN(C)c1ccc(/C=N/NC(=O)c2ccn(Cc3ccc(Cl)cc3)n2)cc1 +538228,CN(C)c1ccc(/C=N/NC(=O)c2ccn(Cc3ccc(Cl)cc3)n2)cc1,382.14291,[M+H]+,20.0,test,CN(C)c1ccc(/C=N/NC(=O)c2ccn(Cc3ccc(Cl)cc3)n2)cc1 +538229,CN(C)c1ccc(/C=N/NC(=O)c2ccn(Cc3ccc(Cl)cc3)n2)cc1,382.14291,[M+H]+,30.0,test,CN(C)c1ccc(/C=N/NC(=O)c2ccn(Cc3ccc(Cl)cc3)n2)cc1 +538230,CN(C)c1ccc(/C=N/NC(=O)c2ccn(Cc3ccc(Cl)cc3)n2)cc1,382.14291,[M+H]+,60.0,test,CN(C)c1ccc(/C=N/NC(=O)c2ccn(Cc3ccc(Cl)cc3)n2)cc1 +538231,CN(C)c1ccc(/C=N/NC(=O)c2ccn(Cc3ccc(Cl)cc3)n2)cc1,382.14291,[M+H]+,20.0,test,CN(C)c1ccc(/C=N/NC(=O)c2ccn(Cc3ccc(Cl)cc3)n2)cc1 +538232,CC(C)(Oc1ccc(Cl)cc1)C(=O)NCC(O)c1ccc(-c2ccsc2)o1,404.07288,[M-H]-,15.0,test,CC(C)(Oc1ccc(Cl)cc1)C(=O)NCC(O)c1ccc(-c2ccsc2)o1 +538233,CC(C)(Oc1ccc(Cl)cc1)C(=O)NCC(O)c1ccc(-c2ccsc2)o1,404.07288,[M-H]-,15.0,test,CC(C)(Oc1ccc(Cl)cc1)C(=O)NCC(O)c1ccc(-c2ccsc2)o1 +538234,CC(C)(Oc1ccc(Cl)cc1)C(=O)NCC(O)c1ccc(-c2ccsc2)o1,404.07288,[M-H]-,20.0,test,CC(C)(Oc1ccc(Cl)cc1)C(=O)NCC(O)c1ccc(-c2ccsc2)o1 +538235,CC(C)(Oc1ccc(Cl)cc1)C(=O)NCC(O)c1ccc(-c2ccsc2)o1,404.07288,[M-H]-,60.0,test,CC(C)(Oc1ccc(Cl)cc1)C(=O)NCC(O)c1ccc(-c2ccsc2)o1 +538236,CC(C)(Oc1ccc(Cl)cc1)C(=O)NCC(O)c1ccc(-c2ccsc2)o1,404.07288,[M-H]-,15.0,test,CC(C)(Oc1ccc(Cl)cc1)C(=O)NCC(O)c1ccc(-c2ccsc2)o1 +538237,CC(C)(Oc1ccc(Cl)cc1)C(=O)NCC(O)c1ccc(-c2ccsc2)o1,440.04956,[M+Cl]-,20.0,test,CC(C)(Oc1ccc(Cl)cc1)C(=O)NCC(O)c1ccc(-c2ccsc2)o1 +538238,CC(C)(Oc1ccc(Cl)cc1)C(=O)NCC(O)c1ccc(-c2ccsc2)o1,440.04956,[M+Cl]-,20.0,test,CC(C)(Oc1ccc(Cl)cc1)C(=O)NCC(O)c1ccc(-c2ccsc2)o1 +538239,CC(C)(Oc1ccc(Cl)cc1)C(=O)NCC(O)c1ccc(-c2ccsc2)o1,450.07836,[M+FA]-,20.0,test,CC(C)(Oc1ccc(Cl)cc1)C(=O)NCC(O)c1ccc(-c2ccsc2)o1 +538240,CC(C)(Oc1ccc(Cl)cc1)C(=O)NCC(O)c1ccc(-c2ccsc2)o1,450.07836,[M+FA]-,20.0,test,CC(C)(Oc1ccc(Cl)cc1)C(=O)NCC(O)c1ccc(-c2ccsc2)o1 +538241,CC(C)(Oc1ccc(Cl)cc1)C(=O)NCC(O)c1ccc(-c2ccsc2)o1,450.07836,[M+FA]-,60.0,test,CC(C)(Oc1ccc(Cl)cc1)C(=O)NCC(O)c1ccc(-c2ccsc2)o1 +538242,CC(C)(Oc1ccc(Cl)cc1)C(=O)NCC(O)c1ccc(-c2ccsc2)o1,450.07836,[M+FA]-,15.0,test,CC(C)(Oc1ccc(Cl)cc1)C(=O)NCC(O)c1ccc(-c2ccsc2)o1 +538243,CC(C)(Oc1ccc(Cl)cc1)C(=O)NCC(O)c1ccc(-c2ccsc2)o1,450.07836,[M+FA]-,20.0,test,CC(C)(Oc1ccc(Cl)cc1)C(=O)NCC(O)c1ccc(-c2ccsc2)o1 +538244,CC(C)(Oc1ccc(Cl)cc1)C(=O)NCC(O)c1ccc(-c2ccsc2)o1,450.07836,[M+FA]-,20.0,test,CC(C)(Oc1ccc(Cl)cc1)C(=O)NCC(O)c1ccc(-c2ccsc2)o1 +538245,CC(C)(Oc1ccc(Cl)cc1)C(=O)NCC(O)c1ccc(-c2ccsc2)o1,450.07836,[M+FA]-,15.0,test,CC(C)(Oc1ccc(Cl)cc1)C(=O)NCC(O)c1ccc(-c2ccsc2)o1 +538246,CC(C)(Oc1ccc(Cl)cc1)C(=O)NCC(O)c1ccc(-c2ccsc2)o1,450.07836,[M+FA]-,60.0,test,CC(C)(Oc1ccc(Cl)cc1)C(=O)NCC(O)c1ccc(-c2ccsc2)o1 +538247,CC(C)(Oc1ccc(Cl)cc1)C(=O)NCC(O)c1ccc(-c2ccsc2)o1,388.07687,[M+H-H2O]+,20.0,test,CC(C)(Oc1ccc(Cl)cc1)C(=O)NCC(O)c1ccc(-c2ccsc2)o1 +538248,CC(C)(Oc1ccc(Cl)cc1)C(=O)NCC(O)c1ccc(-c2ccsc2)o1,388.07687,[M+H-H2O]+,20.0,test,CC(C)(Oc1ccc(Cl)cc1)C(=O)NCC(O)c1ccc(-c2ccsc2)o1 +538249,CC(C)(Oc1ccc(Cl)cc1)C(=O)NCC(O)c1ccc(-c2ccsc2)o1,388.07687,[M+H-H2O]+,60.0,test,CC(C)(Oc1ccc(Cl)cc1)C(=O)NCC(O)c1ccc(-c2ccsc2)o1 +538250,CC(C)(Oc1ccc(Cl)cc1)C(=O)NCC(O)c1ccc(-c2ccsc2)o1,388.07687,[M+H-H2O]+,15.0,test,CC(C)(Oc1ccc(Cl)cc1)C(=O)NCC(O)c1ccc(-c2ccsc2)o1 +538251,CC(C)(Oc1ccc(Cl)cc1)C(=O)NCC(O)c1ccc(-c2ccsc2)o1,388.07687,[M+H-H2O]+,20.0,test,CC(C)(Oc1ccc(Cl)cc1)C(=O)NCC(O)c1ccc(-c2ccsc2)o1 +538252,CN(c1cccc(CNc2nc(Nc3ccc(O)cc3)ncc2C(F)(F)F)c1)S(C)(=O)=O,466.11662,[M-H]-,20.0,test,CN(c1cccc(CNc2nc(Nc3ccc(O)cc3)ncc2C(F)(F)F)c1)S(C)(=O)=O +538253,CN(c1cccc(CNc2nc(Nc3ccc(O)cc3)ncc2C(F)(F)F)c1)S(C)(=O)=O,466.11662,[M-H]-,20.0,test,CN(c1cccc(CNc2nc(Nc3ccc(O)cc3)ncc2C(F)(F)F)c1)S(C)(=O)=O +538254,CN(c1cccc(CNc2nc(Nc3ccc(O)cc3)ncc2C(F)(F)F)c1)S(C)(=O)=O,466.11662,[M-H]-,60.0,test,CN(c1cccc(CNc2nc(Nc3ccc(O)cc3)ncc2C(F)(F)F)c1)S(C)(=O)=O +538255,CN(c1cccc(CNc2nc(Nc3ccc(O)cc3)ncc2C(F)(F)F)c1)S(C)(=O)=O,466.11662,[M-H]-,30.0,test,CN(c1cccc(CNc2nc(Nc3ccc(O)cc3)ncc2C(F)(F)F)c1)S(C)(=O)=O +538256,CN(c1cccc(CNc2nc(Nc3ccc(O)cc3)ncc2C(F)(F)F)c1)S(C)(=O)=O,466.11662,[M-H]-,20.0,test,CN(c1cccc(CNc2nc(Nc3ccc(O)cc3)ncc2C(F)(F)F)c1)S(C)(=O)=O +538257,CN(c1cccc(CNc2nc(Nc3ccc(O)cc3)ncc2C(F)(F)F)c1)S(C)(=O)=O,466.11662,[M-H]-,45.0,test,CN(c1cccc(CNc2nc(Nc3ccc(O)cc3)ncc2C(F)(F)F)c1)S(C)(=O)=O +538258,CN(c1cccc(CNc2nc(Nc3ccc(O)cc3)ncc2C(F)(F)F)c1)S(C)(=O)=O,466.11662,[M-H]-,60.0,test,CN(c1cccc(CNc2nc(Nc3ccc(O)cc3)ncc2C(F)(F)F)c1)S(C)(=O)=O +538259,CN(c1cccc(CNc2nc(Nc3ccc(O)cc3)ncc2C(F)(F)F)c1)S(C)(=O)=O,466.11662,[M-H]-,20.0,test,CN(c1cccc(CNc2nc(Nc3ccc(O)cc3)ncc2C(F)(F)F)c1)S(C)(=O)=O +538260,CN(c1cccc(CNc2nc(Nc3ccc(O)cc3)ncc2C(F)(F)F)c1)S(C)(=O)=O,502.0933,[M+Cl]-,20.0,test,CN(c1cccc(CNc2nc(Nc3ccc(O)cc3)ncc2C(F)(F)F)c1)S(C)(=O)=O +538261,CN(c1cccc(CNc2nc(Nc3ccc(O)cc3)ncc2C(F)(F)F)c1)S(C)(=O)=O,502.0933,[M+Cl]-,20.0,test,CN(c1cccc(CNc2nc(Nc3ccc(O)cc3)ncc2C(F)(F)F)c1)S(C)(=O)=O +538262,CN(c1cccc(CNc2nc(Nc3ccc(O)cc3)ncc2C(F)(F)F)c1)S(C)(=O)=O,502.0933,[M+Cl]-,60.0,test,CN(c1cccc(CNc2nc(Nc3ccc(O)cc3)ncc2C(F)(F)F)c1)S(C)(=O)=O +538263,CN(c1cccc(CNc2nc(Nc3ccc(O)cc3)ncc2C(F)(F)F)c1)S(C)(=O)=O,512.1221,[M+FA]-,20.0,test,CN(c1cccc(CNc2nc(Nc3ccc(O)cc3)ncc2C(F)(F)F)c1)S(C)(=O)=O +538264,CN(c1cccc(CNc2nc(Nc3ccc(O)cc3)ncc2C(F)(F)F)c1)S(C)(=O)=O,512.1221,[M+FA]-,20.0,test,CN(c1cccc(CNc2nc(Nc3ccc(O)cc3)ncc2C(F)(F)F)c1)S(C)(=O)=O +538265,CN(c1cccc(CNc2nc(Nc3ccc(O)cc3)ncc2C(F)(F)F)c1)S(C)(=O)=O,512.1221,[M+FA]-,60.0,test,CN(c1cccc(CNc2nc(Nc3ccc(O)cc3)ncc2C(F)(F)F)c1)S(C)(=O)=O +538266,CN(c1cccc(CNc2nc(Nc3ccc(O)cc3)ncc2C(F)(F)F)c1)S(C)(=O)=O,512.1221,[M+FA]-,15.0,test,CN(c1cccc(CNc2nc(Nc3ccc(O)cc3)ncc2C(F)(F)F)c1)S(C)(=O)=O +538267,CN(c1cccc(CNc2nc(Nc3ccc(O)cc3)ncc2C(F)(F)F)c1)S(C)(=O)=O,512.1221,[M+FA]-,20.0,test,CN(c1cccc(CNc2nc(Nc3ccc(O)cc3)ncc2C(F)(F)F)c1)S(C)(=O)=O +538268,CN(c1cccc(CNc2nc(Nc3ccc(O)cc3)ncc2C(F)(F)F)c1)S(C)(=O)=O,512.1221,[M+FA]-,60.0,test,CN(c1cccc(CNc2nc(Nc3ccc(O)cc3)ncc2C(F)(F)F)c1)S(C)(=O)=O +538269,CN(c1cccc(CNc2nc(Nc3ccc(O)cc3)ncc2C(F)(F)F)c1)S(C)(=O)=O,512.1221,[M+FA]-,15.0,test,CN(c1cccc(CNc2nc(Nc3ccc(O)cc3)ncc2C(F)(F)F)c1)S(C)(=O)=O +538270,CN(c1cccc(CNc2nc(Nc3ccc(O)cc3)ncc2C(F)(F)F)c1)S(C)(=O)=O,512.1221,[M+FA]-,20.0,test,CN(c1cccc(CNc2nc(Nc3ccc(O)cc3)ncc2C(F)(F)F)c1)S(C)(=O)=O +538271,CN(c1cccc(CNc2nc(Nc3ccc(O)cc3)ncc2C(F)(F)F)c1)S(C)(=O)=O,468.13117,[M+H]+,20.0,test,CN(c1cccc(CNc2nc(Nc3ccc(O)cc3)ncc2C(F)(F)F)c1)S(C)(=O)=O +538272,CN(c1cccc(CNc2nc(Nc3ccc(O)cc3)ncc2C(F)(F)F)c1)S(C)(=O)=O,468.13117,[M+H]+,20.0,test,CN(c1cccc(CNc2nc(Nc3ccc(O)cc3)ncc2C(F)(F)F)c1)S(C)(=O)=O +538273,CN(c1cccc(CNc2nc(Nc3ccc(O)cc3)ncc2C(F)(F)F)c1)S(C)(=O)=O,468.13117,[M+H]+,60.0,test,CN(c1cccc(CNc2nc(Nc3ccc(O)cc3)ncc2C(F)(F)F)c1)S(C)(=O)=O +538274,CN(c1cccc(CNc2nc(Nc3ccc(O)cc3)ncc2C(F)(F)F)c1)S(C)(=O)=O,468.13117,[M+H]+,45.0,test,CN(c1cccc(CNc2nc(Nc3ccc(O)cc3)ncc2C(F)(F)F)c1)S(C)(=O)=O +538275,CN(c1cccc(CNc2nc(Nc3ccc(O)cc3)ncc2C(F)(F)F)c1)S(C)(=O)=O,468.13117,[M+H]+,60.0,test,CN(c1cccc(CNc2nc(Nc3ccc(O)cc3)ncc2C(F)(F)F)c1)S(C)(=O)=O +538276,CN(c1cccc(CNc2nc(Nc3ccc(O)cc3)ncc2C(F)(F)F)c1)S(C)(=O)=O,468.13117,[M+H]+,45.0,test,CN(c1cccc(CNc2nc(Nc3ccc(O)cc3)ncc2C(F)(F)F)c1)S(C)(=O)=O +538277,CN(c1cccc(CNc2nc(Nc3ccc(O)cc3)ncc2C(F)(F)F)c1)S(C)(=O)=O,466.11662,[M-H]-,20.0,test,CN(c1cccc(CNc2nc(Nc3ccc(O)cc3)ncc2C(F)(F)F)c1)S(C)(=O)=O +538278,CN(c1cccc(CNc2nc(Nc3ccc(O)cc3)ncc2C(F)(F)F)c1)S(C)(=O)=O,466.11662,[M-H]-,20.0,test,CN(c1cccc(CNc2nc(Nc3ccc(O)cc3)ncc2C(F)(F)F)c1)S(C)(=O)=O +538279,CN(c1cccc(CNc2nc(Nc3ccc(O)cc3)ncc2C(F)(F)F)c1)S(C)(=O)=O,466.11662,[M-H]-,45.0,test,CN(c1cccc(CNc2nc(Nc3ccc(O)cc3)ncc2C(F)(F)F)c1)S(C)(=O)=O +538280,CN(c1cccc(CNc2nc(Nc3ccc(O)cc3)ncc2C(F)(F)F)c1)S(C)(=O)=O,466.11662,[M-H]-,60.0,test,CN(c1cccc(CNc2nc(Nc3ccc(O)cc3)ncc2C(F)(F)F)c1)S(C)(=O)=O +538281,CN(c1cccc(CNc2nc(Nc3ccc(O)cc3)ncc2C(F)(F)F)c1)S(C)(=O)=O,466.11662,[M-H]-,20.0,test,CN(c1cccc(CNc2nc(Nc3ccc(O)cc3)ncc2C(F)(F)F)c1)S(C)(=O)=O +538282,CN(c1cccc(CNc2nc(Nc3ccc(O)cc3)ncc2C(F)(F)F)c1)S(C)(=O)=O,466.11662,[M-H]-,45.0,test,CN(c1cccc(CNc2nc(Nc3ccc(O)cc3)ncc2C(F)(F)F)c1)S(C)(=O)=O +538283,CN(c1cccc(CNc2nc(Nc3ccc(O)cc3)ncc2C(F)(F)F)c1)S(C)(=O)=O,466.11662,[M-H]-,60.0,test,CN(c1cccc(CNc2nc(Nc3ccc(O)cc3)ncc2C(F)(F)F)c1)S(C)(=O)=O +538284,CN(c1cccc(CNc2nc(Nc3ccc(O)cc3)ncc2C(F)(F)F)c1)S(C)(=O)=O,466.11662,[M-H]-,20.0,test,CN(c1cccc(CNc2nc(Nc3ccc(O)cc3)ncc2C(F)(F)F)c1)S(C)(=O)=O +538285,CN(c1cccc(CNc2nc(Nc3ccc(O)cc3)ncc2C(F)(F)F)c1)S(C)(=O)=O,512.1221,[M+FA]-,20.0,test,CN(c1cccc(CNc2nc(Nc3ccc(O)cc3)ncc2C(F)(F)F)c1)S(C)(=O)=O +538286,CN(c1cccc(CNc2nc(Nc3ccc(O)cc3)ncc2C(F)(F)F)c1)S(C)(=O)=O,512.1221,[M+FA]-,20.0,test,CN(c1cccc(CNc2nc(Nc3ccc(O)cc3)ncc2C(F)(F)F)c1)S(C)(=O)=O +538287,CN(c1cccc(CNc2nc(Nc3ccc(O)cc3)ncc2C(F)(F)F)c1)S(C)(=O)=O,512.1221,[M+FA]-,60.0,test,CN(c1cccc(CNc2nc(Nc3ccc(O)cc3)ncc2C(F)(F)F)c1)S(C)(=O)=O +538288,CN(c1cccc(CNc2nc(Nc3ccc(O)cc3)ncc2C(F)(F)F)c1)S(C)(=O)=O,512.1221,[M+FA]-,15.0,test,CN(c1cccc(CNc2nc(Nc3ccc(O)cc3)ncc2C(F)(F)F)c1)S(C)(=O)=O +538289,CN(c1cccc(CNc2nc(Nc3ccc(O)cc3)ncc2C(F)(F)F)c1)S(C)(=O)=O,512.1221,[M+FA]-,20.0,test,CN(c1cccc(CNc2nc(Nc3ccc(O)cc3)ncc2C(F)(F)F)c1)S(C)(=O)=O +538290,CN(c1cccc(CNc2nc(Nc3ccc(O)cc3)ncc2C(F)(F)F)c1)S(C)(=O)=O,468.13117,[M+H]+,20.0,test,CN(c1cccc(CNc2nc(Nc3ccc(O)cc3)ncc2C(F)(F)F)c1)S(C)(=O)=O +538291,CN(c1cccc(CNc2nc(Nc3ccc(O)cc3)ncc2C(F)(F)F)c1)S(C)(=O)=O,468.13117,[M+H]+,20.0,test,CN(c1cccc(CNc2nc(Nc3ccc(O)cc3)ncc2C(F)(F)F)c1)S(C)(=O)=O +538292,CN(c1cccc(CNc2nc(Nc3ccc(O)cc3)ncc2C(F)(F)F)c1)S(C)(=O)=O,468.13117,[M+H]+,45.0,test,CN(c1cccc(CNc2nc(Nc3ccc(O)cc3)ncc2C(F)(F)F)c1)S(C)(=O)=O +538293,CN(c1cccc(CNc2nc(Nc3ccc(O)cc3)ncc2C(F)(F)F)c1)S(C)(=O)=O,468.13117,[M+H]+,60.0,test,CN(c1cccc(CNc2nc(Nc3ccc(O)cc3)ncc2C(F)(F)F)c1)S(C)(=O)=O +538294,CN(c1cccc(CNc2nc(Nc3ccc(O)cc3)ncc2C(F)(F)F)c1)S(C)(=O)=O,468.13117,[M+H]+,20.0,test,CN(c1cccc(CNc2nc(Nc3ccc(O)cc3)ncc2C(F)(F)F)c1)S(C)(=O)=O +538295,CN(c1cccc(CNc2nc(Nc3ccc(O)cc3)ncc2C(F)(F)F)c1)S(C)(=O)=O,468.13117,[M+H]+,45.0,test,CN(c1cccc(CNc2nc(Nc3ccc(O)cc3)ncc2C(F)(F)F)c1)S(C)(=O)=O +538296,CN(c1cccc(CNc2nc(Nc3ccc(O)cc3)ncc2C(F)(F)F)c1)S(C)(=O)=O,468.13117,[M+H]+,60.0,test,CN(c1cccc(CNc2nc(Nc3ccc(O)cc3)ncc2C(F)(F)F)c1)S(C)(=O)=O +538297,CN(c1cccc(CNc2nc(Nc3ccc(O)cc3)ncc2C(F)(F)F)c1)S(C)(=O)=O,468.13117,[M+H]+,20.0,test,CN(c1cccc(CNc2nc(Nc3ccc(O)cc3)ncc2C(F)(F)F)c1)S(C)(=O)=O +538298,CC1(C)CC(NC(=O)CCc2nc(-c3cccs3)no2)c2c(cc(F)cc2)O1,400.11367,[M-H]-,20.0,test,CC1(C)CC(NC(=O)CCc2nc(-c3cccs3)no2)c2ccc(F)cc2O1 +538299,CC1(C)CC(NC(=O)CCc2nc(-c3cccs3)no2)c2c(cc(F)cc2)O1,400.11367,[M-H]-,20.0,test,CC1(C)CC(NC(=O)CCc2nc(-c3cccs3)no2)c2ccc(F)cc2O1 +538300,CC1(C)CC(NC(=O)CCc2nc(-c3cccs3)no2)c2c(cc(F)cc2)O1,400.11367,[M-H]-,60.0,test,CC1(C)CC(NC(=O)CCc2nc(-c3cccs3)no2)c2ccc(F)cc2O1 +538301,CC1(C)CC(NC(=O)CCc2nc(-c3cccs3)no2)c2c(cc(F)cc2)O1,400.11367,[M-H]-,30.0,test,CC1(C)CC(NC(=O)CCc2nc(-c3cccs3)no2)c2ccc(F)cc2O1 +538302,CC1(C)CC(NC(=O)CCc2nc(-c3cccs3)no2)c2c(cc(F)cc2)O1,400.11367,[M-H]-,20.0,test,CC1(C)CC(NC(=O)CCc2nc(-c3cccs3)no2)c2ccc(F)cc2O1 +538303,CC1(C)CC(NC(=O)CCc2nc(-c3cccs3)no2)c2c(cc(F)cc2)O1,436.09034,[M+Cl]-,20.0,test,CC1(C)CC(NC(=O)CCc2nc(-c3cccs3)no2)c2ccc(F)cc2O1 +538304,CC1(C)CC(NC(=O)CCc2nc(-c3cccs3)no2)c2c(cc(F)cc2)O1,446.11914,[M+FA]-,20.0,test,CC1(C)CC(NC(=O)CCc2nc(-c3cccs3)no2)c2ccc(F)cc2O1 +538305,CC1(C)CC(NC(=O)CCc2nc(-c3cccs3)no2)c2c(cc(F)cc2)O1,446.11914,[M+FA]-,20.0,test,CC1(C)CC(NC(=O)CCc2nc(-c3cccs3)no2)c2ccc(F)cc2O1 +538306,CC1(C)CC(NC(=O)CCc2nc(-c3cccs3)no2)c2c(cc(F)cc2)O1,446.11914,[M+FA]-,60.0,test,CC1(C)CC(NC(=O)CCc2nc(-c3cccs3)no2)c2ccc(F)cc2O1 +538307,CC1(C)CC(NC(=O)CCc2nc(-c3cccs3)no2)c2c(cc(F)cc2)O1,446.11914,[M+FA]-,15.0,test,CC1(C)CC(NC(=O)CCc2nc(-c3cccs3)no2)c2ccc(F)cc2O1 +538308,CC1(C)CC(NC(=O)CCc2nc(-c3cccs3)no2)c2c(cc(F)cc2)O1,446.11914,[M+FA]-,20.0,test,CC1(C)CC(NC(=O)CCc2nc(-c3cccs3)no2)c2ccc(F)cc2O1 +538309,CC1(C)CC(NC(=O)CCc2nc(-c3cccs3)no2)c2c(cc(F)cc2)O1,402.12822,[M+H]+,20.0,test,CC1(C)CC(NC(=O)CCc2nc(-c3cccs3)no2)c2ccc(F)cc2O1 +538310,CC1(C)CC(NC(=O)CCc2nc(-c3cccs3)no2)c2c(cc(F)cc2)O1,402.12822,[M+H]+,20.0,test,CC1(C)CC(NC(=O)CCc2nc(-c3cccs3)no2)c2ccc(F)cc2O1 +538311,CC1(C)CC(NC(=O)CCc2nc(-c3cccs3)no2)c2c(cc(F)cc2)O1,402.12822,[M+H]+,60.0,test,CC1(C)CC(NC(=O)CCc2nc(-c3cccs3)no2)c2ccc(F)cc2O1 +538312,CC1(C)CC(NC(=O)CCc2nc(-c3cccs3)no2)c2c(cc(F)cc2)O1,402.12822,[M+H]+,15.0,test,CC1(C)CC(NC(=O)CCc2nc(-c3cccs3)no2)c2ccc(F)cc2O1 +538313,CC1(C)CC(NC(=O)CCc2nc(-c3cccs3)no2)c2c(cc(F)cc2)O1,402.12822,[M+H]+,20.0,test,CC1(C)CC(NC(=O)CCc2nc(-c3cccs3)no2)c2ccc(F)cc2O1 +538314,CC(=O)Nc1onc(C)c1-c1ccc(C)c(S(=O)(=O)Nc2ccc(F)cc2C)c1,416.10858,[M-H]-,20.0,test,CC(=O)Nc1onc(C)c1-c1ccc(C)c(S(=O)(=O)Nc2ccc(F)cc2C)c1 +538315,CC(=O)Nc1onc(C)c1-c1ccc(C)c(S(=O)(=O)Nc2ccc(F)cc2C)c1,416.10858,[M-H]-,20.0,test,CC(=O)Nc1onc(C)c1-c1ccc(C)c(S(=O)(=O)Nc2ccc(F)cc2C)c1 +538316,CC(=O)Nc1onc(C)c1-c1ccc(C)c(S(=O)(=O)Nc2ccc(F)cc2C)c1,416.10858,[M-H]-,60.0,test,CC(=O)Nc1onc(C)c1-c1ccc(C)c(S(=O)(=O)Nc2ccc(F)cc2C)c1 +538317,CC(=O)Nc1onc(C)c1-c1ccc(C)c(S(=O)(=O)Nc2ccc(F)cc2C)c1,416.10858,[M-H]-,30.0,test,CC(=O)Nc1onc(C)c1-c1ccc(C)c(S(=O)(=O)Nc2ccc(F)cc2C)c1 +538318,CC(=O)Nc1onc(C)c1-c1ccc(C)c(S(=O)(=O)Nc2ccc(F)cc2C)c1,416.10858,[M-H]-,20.0,test,CC(=O)Nc1onc(C)c1-c1ccc(C)c(S(=O)(=O)Nc2ccc(F)cc2C)c1 +538319,CC(=O)Nc1onc(C)c1-c1ccc(C)c(S(=O)(=O)Nc2ccc(F)cc2C)c1,416.10858,[M-H]-,60.0,test,CC(=O)Nc1onc(C)c1-c1ccc(C)c(S(=O)(=O)Nc2ccc(F)cc2C)c1 +538320,CC(=O)Nc1onc(C)c1-c1ccc(C)c(S(=O)(=O)Nc2ccc(F)cc2C)c1,416.10858,[M-H]-,30.0,test,CC(=O)Nc1onc(C)c1-c1ccc(C)c(S(=O)(=O)Nc2ccc(F)cc2C)c1 +538321,CC(=O)Nc1onc(C)c1-c1ccc(C)c(S(=O)(=O)Nc2ccc(F)cc2C)c1,416.10858,[M-H]-,20.0,test,CC(=O)Nc1onc(C)c1-c1ccc(C)c(S(=O)(=O)Nc2ccc(F)cc2C)c1 +538322,CC(=O)Nc1onc(C)c1-c1ccc(C)c(S(=O)(=O)Nc2ccc(F)cc2C)c1,452.08526,[M+Cl]-,20.0,test,CC(=O)Nc1onc(C)c1-c1ccc(C)c(S(=O)(=O)Nc2ccc(F)cc2C)c1 +538323,CC(=O)Nc1onc(C)c1-c1ccc(C)c(S(=O)(=O)Nc2ccc(F)cc2C)c1,452.08526,[M+Cl]-,20.0,test,CC(=O)Nc1onc(C)c1-c1ccc(C)c(S(=O)(=O)Nc2ccc(F)cc2C)c1 +538324,CC(=O)Nc1onc(C)c1-c1ccc(C)c(S(=O)(=O)Nc2ccc(F)cc2C)c1,452.08526,[M+Cl]-,60.0,test,CC(=O)Nc1onc(C)c1-c1ccc(C)c(S(=O)(=O)Nc2ccc(F)cc2C)c1 +538325,CC(=O)Nc1onc(C)c1-c1ccc(C)c(S(=O)(=O)Nc2ccc(F)cc2C)c1,452.08526,[M+Cl]-,15.0,test,CC(=O)Nc1onc(C)c1-c1ccc(C)c(S(=O)(=O)Nc2ccc(F)cc2C)c1 +538326,CC(=O)Nc1onc(C)c1-c1ccc(C)c(S(=O)(=O)Nc2ccc(F)cc2C)c1,452.08526,[M+Cl]-,20.0,test,CC(=O)Nc1onc(C)c1-c1ccc(C)c(S(=O)(=O)Nc2ccc(F)cc2C)c1 +538327,Cc1nc(-c2ccc(S(=O)(=O)N3CCC(COc4ccc(F)cn4)C3)cc2)co1,418.12313,[M+H]+,20.0,test,Cc1nc(-c2ccc(S(=O)(=O)N3CCC(COc4ccc(F)cn4)C3)cc2)co1 +538328,Cc1nc(-c2ccc(S(=O)(=O)N3CCC(COc4ccc(F)cn4)C3)cc2)co1,418.12313,[M+H]+,20.0,test,Cc1nc(-c2ccc(S(=O)(=O)N3CCC(COc4ccc(F)cn4)C3)cc2)co1 +538329,Cc1nc(-c2ccc(S(=O)(=O)N3CCC(COc4ccc(F)cn4)C3)cc2)co1,418.12313,[M+H]+,60.0,test,Cc1nc(-c2ccc(S(=O)(=O)N3CCC(COc4ccc(F)cn4)C3)cc2)co1 +538330,Cc1nc(-c2ccc(S(=O)(=O)N3CCC(COc4ccc(F)cn4)C3)cc2)co1,418.12313,[M+H]+,30.0,test,Cc1nc(-c2ccc(S(=O)(=O)N3CCC(COc4ccc(F)cn4)C3)cc2)co1 +538331,Cc1nc(-c2ccc(S(=O)(=O)N3CCC(COc4ccc(F)cn4)C3)cc2)co1,418.12313,[M+H]+,20.0,test,Cc1nc(-c2ccc(S(=O)(=O)N3CCC(COc4ccc(F)cn4)C3)cc2)co1 +538332,Cc1nc(-c2ccc(S(=O)(=O)N3CCC(COc4ccc(F)cn4)C3)cc2)co1,418.12313,[M+H]+,60.0,test,Cc1nc(-c2ccc(S(=O)(=O)N3CCC(COc4ccc(F)cn4)C3)cc2)co1 +538333,Cc1nc(-c2ccc(S(=O)(=O)N3CCC(COc4ccc(F)cn4)C3)cc2)co1,418.12313,[M+H]+,30.0,test,Cc1nc(-c2ccc(S(=O)(=O)N3CCC(COc4ccc(F)cn4)C3)cc2)co1 +538334,Cc1nc(-c2ccc(S(=O)(=O)N3CCC(COc4ccc(F)cn4)C3)cc2)co1,418.12313,[M+H]+,20.0,test,Cc1nc(-c2ccc(S(=O)(=O)N3CCC(COc4ccc(F)cn4)C3)cc2)co1 +538335,O=C(CCN1C(=O)c2ccccc2S1(=O)=O)N1CCN(c2ccccc2F)CC1,418.12313,[M+H]+,20.0,test,O=C(CCN1C(=O)c2ccccc2S1(=O)=O)N1CCN(c2ccccc2F)CC1 +538336,O=C(CCN1C(=O)c2ccccc2S1(=O)=O)N1CCN(c2ccccc2F)CC1,418.12313,[M+H]+,20.0,test,O=C(CCN1C(=O)c2ccccc2S1(=O)=O)N1CCN(c2ccccc2F)CC1 +538337,O=C(CCN1C(=O)c2ccccc2S1(=O)=O)N1CCN(c2ccccc2F)CC1,418.12313,[M+H]+,60.0,test,O=C(CCN1C(=O)c2ccccc2S1(=O)=O)N1CCN(c2ccccc2F)CC1 +538338,O=C(CCN1C(=O)c2ccccc2S1(=O)=O)N1CCN(c2ccccc2F)CC1,418.12313,[M+H]+,30.0,test,O=C(CCN1C(=O)c2ccccc2S1(=O)=O)N1CCN(c2ccccc2F)CC1 +538339,O=C(CCN1C(=O)c2ccccc2S1(=O)=O)N1CCN(c2ccccc2F)CC1,418.12313,[M+H]+,20.0,test,O=C(CCN1C(=O)c2ccccc2S1(=O)=O)N1CCN(c2ccccc2F)CC1 +538340,CC(=O)Nc1onc(C)c1-c1ccc(C)c(S(=O)(=O)Nc2ccc(F)cc2C)c1,418.12313,[M+H]+,20.0,test,CC(=O)Nc1onc(C)c1-c1ccc(C)c(S(=O)(=O)Nc2ccc(F)cc2C)c1 +538341,CC(=O)Nc1onc(C)c1-c1ccc(C)c(S(=O)(=O)Nc2ccc(F)cc2C)c1,418.12313,[M+H]+,20.0,test,CC(=O)Nc1onc(C)c1-c1ccc(C)c(S(=O)(=O)Nc2ccc(F)cc2C)c1 +538342,CC(=O)Nc1onc(C)c1-c1ccc(C)c(S(=O)(=O)Nc2ccc(F)cc2C)c1,418.12313,[M+H]+,60.0,test,CC(=O)Nc1onc(C)c1-c1ccc(C)c(S(=O)(=O)Nc2ccc(F)cc2C)c1 +538343,CC(=O)Nc1onc(C)c1-c1ccc(C)c(S(=O)(=O)Nc2ccc(F)cc2C)c1,418.12313,[M+H]+,15.0,test,CC(=O)Nc1onc(C)c1-c1ccc(C)c(S(=O)(=O)Nc2ccc(F)cc2C)c1 +538344,CC(=O)Nc1onc(C)c1-c1ccc(C)c(S(=O)(=O)Nc2ccc(F)cc2C)c1,418.12313,[M+H]+,20.0,test,CC(=O)Nc1onc(C)c1-c1ccc(C)c(S(=O)(=O)Nc2ccc(F)cc2C)c1 +538345,O=C(CCc1ccccc1F)N(CCc1cccs1)Cc1ccoc1,358.12715,[M+H]+,20.0,test,O=C(CCc1ccccc1F)N(CCc1cccs1)Cc1ccoc1 +538346,O=C(CCc1ccccc1F)N(CCc1cccs1)Cc1ccoc1,358.12715,[M+H]+,20.0,test,O=C(CCc1ccccc1F)N(CCc1cccs1)Cc1ccoc1 +538347,O=C(CCc1ccccc1F)N(CCc1cccs1)Cc1ccoc1,358.12715,[M+H]+,60.0,test,O=C(CCc1ccccc1F)N(CCc1cccs1)Cc1ccoc1 +538348,O=C(CCc1ccccc1F)N(CCc1cccs1)Cc1ccoc1,358.12715,[M+H]+,30.0,test,O=C(CCc1ccccc1F)N(CCc1cccs1)Cc1ccoc1 +538349,O=C(CCc1ccccc1F)N(CCc1cccs1)Cc1ccoc1,358.12715,[M+H]+,20.0,test,O=C(CCc1ccccc1F)N(CCc1cccs1)Cc1ccoc1 +538350,O=C(CCc1ccccc1F)N(CCc1cccs1)Cc1ccoc1,358.12715,[M+H]+,60.0,test,O=C(CCc1ccccc1F)N(CCc1cccs1)Cc1ccoc1 +538351,O=C(CCc1ccccc1F)N(CCc1cccs1)Cc1ccoc1,358.12715,[M+H]+,30.0,test,O=C(CCc1ccccc1F)N(CCc1cccs1)Cc1ccoc1 +538352,O=C(CCc1ccccc1F)N(CCc1cccs1)Cc1ccoc1,358.12715,[M+H]+,20.0,test,O=C(CCc1ccccc1F)N(CCc1cccs1)Cc1ccoc1 +538353,NC(=O)C1CCCN(C(=O)Cc2cc3c(ccc4ccccc43)o2)C1,381.14559,[M+FA]-,20.0,test,NC(=O)C1CCCN(C(=O)Cc2cc3c(ccc4ccccc43)o2)C1 +538354,NC(=O)C1CCCN(C(=O)Cc2cc3c(ccc4ccccc43)o2)C1,381.14559,[M+FA]-,20.0,test,NC(=O)C1CCCN(C(=O)Cc2cc3c(ccc4ccccc43)o2)C1 +538355,NC(=O)C1CCCN(C(=O)Cc2cc3c(ccc4ccccc43)o2)C1,337.15467,[M+H]+,20.0,test,NC(=O)C1CCCN(C(=O)Cc2cc3c(ccc4ccccc43)o2)C1 +538356,NC(=O)C1CCCN(C(=O)Cc2cc3c(ccc4ccccc43)o2)C1,337.15467,[M+H]+,20.0,test,NC(=O)C1CCCN(C(=O)Cc2cc3c(ccc4ccccc43)o2)C1 +538357,NC(=O)C1CCCN(C(=O)Cc2cc3c(ccc4ccccc43)o2)C1,337.15467,[M+H]+,60.0,test,NC(=O)C1CCCN(C(=O)Cc2cc3c(ccc4ccccc43)o2)C1 +538358,NC(=O)C1CCCN(C(=O)Cc2cc3c(ccc4ccccc43)o2)C1,337.15467,[M+H]+,30.0,test,NC(=O)C1CCCN(C(=O)Cc2cc3c(ccc4ccccc43)o2)C1 +538359,NC(=O)C1CCCN(C(=O)Cc2cc3c(ccc4ccccc43)o2)C1,337.15467,[M+H]+,20.0,test,NC(=O)C1CCCN(C(=O)Cc2cc3c(ccc4ccccc43)o2)C1 +538360,CC(=O)C1=C(O)[C@@H]2[C@H]3c4c[nH]c5cccc(c45)C[C@H]3C(C)(C)N2C1=O,335.14012,[M-H]-,20.0,test,CC(=O)C1=C(O)[C@@H]2[C@H]3c4c[nH]c5cccc(c45)C[C@H]3C(C)(C)N2C1=O +538361,CC(=O)C1=C(O)[C@@H]2[C@H]3c4c[nH]c5cccc(c45)C[C@H]3C(C)(C)N2C1=O,335.14012,[M-H]-,20.0,test,CC(=O)C1=C(O)[C@@H]2[C@H]3c4c[nH]c5cccc(c45)C[C@H]3C(C)(C)N2C1=O +538362,CC(=O)C1=C(O)[C@@H]2[C@H]3c4c[nH]c5cccc(c45)C[C@H]3C(C)(C)N2C1=O,335.14012,[M-H]-,60.0,test,CC(=O)C1=C(O)[C@@H]2[C@H]3c4c[nH]c5cccc(c45)C[C@H]3C(C)(C)N2C1=O +538363,CC(=O)C1=C(O)[C@@H]2[C@H]3c4c[nH]c5cccc(c45)C[C@H]3C(C)(C)N2C1=O,335.14012,[M-H]-,20.0,test,CC(=O)C1=C(O)[C@@H]2[C@H]3c4c[nH]c5cccc(c45)C[C@H]3C(C)(C)N2C1=O +538364,CC(=O)C1=C(O)[C@@H]2[C@H]3c4c[nH]c5cccc(c45)C[C@H]3C(C)(C)N2C1=O,335.14012,[M-H]-,45.0,test,CC(=O)C1=C(O)[C@@H]2[C@H]3c4c[nH]c5cccc(c45)C[C@H]3C(C)(C)N2C1=O +538365,CC(=O)C1=C(O)[C@@H]2[C@H]3c4c[nH]c5cccc(c45)C[C@H]3C(C)(C)N2C1=O,337.15467,[M+H]+,20.0,test,CC(=O)C1=C(O)[C@@H]2[C@H]3c4c[nH]c5cccc(c45)C[C@H]3C(C)(C)N2C1=O +538366,CC(=O)C1=C(O)[C@@H]2[C@H]3c4c[nH]c5cccc(c45)C[C@H]3C(C)(C)N2C1=O,337.15467,[M+H]+,20.0,test,CC(=O)C1=C(O)[C@@H]2[C@H]3c4c[nH]c5cccc(c45)C[C@H]3C(C)(C)N2C1=O +538367,CC(=O)C1=C(O)[C@@H]2[C@H]3c4c[nH]c5cccc(c45)C[C@H]3C(C)(C)N2C1=O,337.15467,[M+H]+,60.0,test,CC(=O)C1=C(O)[C@@H]2[C@H]3c4c[nH]c5cccc(c45)C[C@H]3C(C)(C)N2C1=O +538368,CC(=O)C1=C(O)[C@@H]2[C@H]3c4c[nH]c5cccc(c45)C[C@H]3C(C)(C)N2C1=O,337.15467,[M+H]+,30.0,test,CC(=O)C1=C(O)[C@@H]2[C@H]3c4c[nH]c5cccc(c45)C[C@H]3C(C)(C)N2C1=O +538369,CC(=O)C1=C(O)[C@@H]2[C@H]3c4c[nH]c5cccc(c45)C[C@H]3C(C)(C)N2C1=O,337.15467,[M+H]+,20.0,test,CC(=O)C1=C(O)[C@@H]2[C@H]3c4c[nH]c5cccc(c45)C[C@H]3C(C)(C)N2C1=O +538370,COc1cc2c(cc1)occ2C(=O)c1ccc(N=C(C)N(C)C)cc1,337.15467,[M+H]+,20.0,test,COc1ccc2occ(C(=O)c3ccc(N=C(C)N(C)C)cc3)c2c1 +538371,COc1cc2c(cc1)occ2C(=O)c1ccc(N=C(C)N(C)C)cc1,337.15467,[M+H]+,20.0,test,COc1ccc2occ(C(=O)c3ccc(N=C(C)N(C)C)cc3)c2c1 +538372,COc1cc2c(cc1)occ2C(=O)c1ccc(N=C(C)N(C)C)cc1,337.15467,[M+H]+,60.0,test,COc1ccc2occ(C(=O)c3ccc(N=C(C)N(C)C)cc3)c2c1 +538373,COc1cc2c(cc1)occ2C(=O)c1ccc(N=C(C)N(C)C)cc1,337.15467,[M+H]+,20.0,test,COc1ccc2occ(C(=O)c3ccc(N=C(C)N(C)C)cc3)c2c1 +538374,COc1cc2c(cc1)occ2C(=O)c1ccc(N=C(C)N(C)C)cc1,337.15467,[M+H]+,45.0,test,COc1ccc2occ(C(=O)c3ccc(N=C(C)N(C)C)cc3)c2c1 +538375,COc1cc2c(cc1)occ2C(=O)c1ccc(N=C(C)N(C)C)cc1,337.15467,[M+H]+,60.0,test,COc1ccc2occ(C(=O)c3ccc(N=C(C)N(C)C)cc3)c2c1 +538376,COc1cc2c(cc1)occ2C(=O)c1ccc(N=C(C)N(C)C)cc1,337.15467,[M+H]+,20.0,test,COc1ccc2occ(C(=O)c3ccc(N=C(C)N(C)C)cc3)c2c1 +538377,COc1cc2c(cc1)occ2C(=O)c1ccc(N=C(C)N(C)C)cc1,337.15467,[M+H]+,45.0,test,COc1ccc2occ(C(=O)c3ccc(N=C(C)N(C)C)cc3)c2c1 +538378,CC1(C)C(=O)NCCN1C(=O)c1ccc(C(=O)c2ccccc2)cc1,337.15467,[M+H]+,20.0,test,CC1(C)C(=O)NCCN1C(=O)c1ccc(C(=O)c2ccccc2)cc1 +538379,CC1(C)C(=O)NCCN1C(=O)c1ccc(C(=O)c2ccccc2)cc1,337.15467,[M+H]+,20.0,test,CC1(C)C(=O)NCCN1C(=O)c1ccc(C(=O)c2ccccc2)cc1 +538380,CC1(C)C(=O)NCCN1C(=O)c1ccc(C(=O)c2ccccc2)cc1,337.15467,[M+H]+,60.0,test,CC1(C)C(=O)NCCN1C(=O)c1ccc(C(=O)c2ccccc2)cc1 +538381,CC1(C)C(=O)NCCN1C(=O)c1ccc(C(=O)c2ccccc2)cc1,337.15467,[M+H]+,30.0,test,CC1(C)C(=O)NCCN1C(=O)c1ccc(C(=O)c2ccccc2)cc1 +538382,CC1(C)C(=O)NCCN1C(=O)c1ccc(C(=O)c2ccccc2)cc1,337.15467,[M+H]+,20.0,test,CC1(C)C(=O)NCCN1C(=O)c1ccc(C(=O)c2ccccc2)cc1 +538383,O=C1C[C@]23C=CCN4CCC5c6cc7c(cc6N1[C@@]5(CC2)C43)OCO7,337.15467,[M+H]+,20.0,test,O=C1C[C@]23C=CCN4CCC5c6cc7c(cc6N1[C@@]5(CC2)C43)OCO7 +538384,O=C1C[C@]23C=CCN4CCC5c6cc7c(cc6N1[C@@]5(CC2)C43)OCO7,337.15467,[M+H]+,20.0,test,O=C1C[C@]23C=CCN4CCC5c6cc7c(cc6N1[C@@]5(CC2)C43)OCO7 +538385,O=C1C[C@]23C=CCN4CCC5c6cc7c(cc6N1[C@@]5(CC2)C43)OCO7,337.15467,[M+H]+,60.0,test,O=C1C[C@]23C=CCN4CCC5c6cc7c(cc6N1[C@@]5(CC2)C43)OCO7 +538386,O=C1C[C@]23C=CCN4CCC5c6cc7c(cc6N1[C@@]5(CC2)C43)OCO7,337.15467,[M+H]+,20.0,test,O=C1C[C@]23C=CCN4CCC5c6cc7c(cc6N1[C@@]5(CC2)C43)OCO7 +538387,O=C1C[C@]23C=CCN4CCC5c6cc7c(cc6N1[C@@]5(CC2)C43)OCO7,337.15467,[M+H]+,60.0,test,O=C1C[C@]23C=CCN4CCC5c6cc7c(cc6N1[C@@]5(CC2)C43)OCO7 +538388,O=C1C[C@]23C=CCN4CCC5c6cc7c(cc6N1[C@@]5(CC2)C43)OCO7,337.15467,[M+H]+,20.0,test,O=C1C[C@]23C=CCN4CCC5c6cc7c(cc6N1[C@@]5(CC2)C43)OCO7 +538389,Cc1cc2ccccc2n1CC(=O)N[C@@H](Cc1ccccc1)C(=O)O,335.14012,[M-H]-,20.0,test,Cc1cc2ccccc2n1CC(=O)N[C@@H](Cc1ccccc1)C(=O)O +538390,Cc1cc2ccccc2n1CC(=O)N[C@@H](Cc1ccccc1)C(=O)O,335.14012,[M-H]-,20.0,test,Cc1cc2ccccc2n1CC(=O)N[C@@H](Cc1ccccc1)C(=O)O +538391,Cc1cc2ccccc2n1CC(=O)N[C@@H](Cc1ccccc1)C(=O)O,335.14012,[M-H]-,60.0,test,Cc1cc2ccccc2n1CC(=O)N[C@@H](Cc1ccccc1)C(=O)O +538392,Cc1cc2ccccc2n1CC(=O)N[C@@H](Cc1ccccc1)C(=O)O,335.14012,[M-H]-,30.0,test,Cc1cc2ccccc2n1CC(=O)N[C@@H](Cc1ccccc1)C(=O)O +538393,Cc1cc2ccccc2n1CC(=O)N[C@@H](Cc1ccccc1)C(=O)O,335.14012,[M-H]-,20.0,test,Cc1cc2ccccc2n1CC(=O)N[C@@H](Cc1ccccc1)C(=O)O +538394,Cc1cc2ccccc2n1CC(=O)N[C@@H](Cc1ccccc1)C(=O)O,335.14012,[M-H]-,60.0,test,Cc1cc2ccccc2n1CC(=O)N[C@@H](Cc1ccccc1)C(=O)O +538395,Cc1cc2ccccc2n1CC(=O)N[C@@H](Cc1ccccc1)C(=O)O,335.14012,[M-H]-,30.0,test,Cc1cc2ccccc2n1CC(=O)N[C@@H](Cc1ccccc1)C(=O)O +538396,Cc1cc2ccccc2n1CC(=O)N[C@@H](Cc1ccccc1)C(=O)O,335.14012,[M-H]-,20.0,test,Cc1cc2ccccc2n1CC(=O)N[C@@H](Cc1ccccc1)C(=O)O +538397,Cc1cc2ccccc2n1CC(=O)N[C@@H](Cc1ccccc1)C(=O)O,337.15467,[M+H]+,20.0,test,Cc1cc2ccccc2n1CC(=O)N[C@@H](Cc1ccccc1)C(=O)O +538398,Cc1cc2ccccc2n1CC(=O)N[C@@H](Cc1ccccc1)C(=O)O,337.15467,[M+H]+,20.0,test,Cc1cc2ccccc2n1CC(=O)N[C@@H](Cc1ccccc1)C(=O)O +538399,Cc1cc2ccccc2n1CC(=O)N[C@@H](Cc1ccccc1)C(=O)O,337.15467,[M+H]+,60.0,test,Cc1cc2ccccc2n1CC(=O)N[C@@H](Cc1ccccc1)C(=O)O +538400,Cc1cc2ccccc2n1CC(=O)N[C@@H](Cc1ccccc1)C(=O)O,337.15467,[M+H]+,30.0,test,Cc1cc2ccccc2n1CC(=O)N[C@@H](Cc1ccccc1)C(=O)O +538401,Cc1cc2ccccc2n1CC(=O)N[C@@H](Cc1ccccc1)C(=O)O,337.15467,[M+H]+,20.0,test,Cc1cc2ccccc2n1CC(=O)N[C@@H](Cc1ccccc1)C(=O)O +538402,Cc1cccc(NC(=O)CN2C(=O)C3C4C=CC(C5CC45)C3C2=O)c1,335.14012,[M-H]-,20.0,test,Cc1cccc(NC(=O)CN2C(=O)C3C4C=CC(C5CC45)C3C2=O)c1 +538403,Cc1cccc(NC(=O)CN2C(=O)C3C4C=CC(C5CC45)C3C2=O)c1,335.14012,[M-H]-,20.0,test,Cc1cccc(NC(=O)CN2C(=O)C3C4C=CC(C5CC45)C3C2=O)c1 +538404,Cc1cccc(NC(=O)CN2C(=O)C3C4C=CC(C5CC45)C3C2=O)c1,335.14012,[M-H]-,45.0,test,Cc1cccc(NC(=O)CN2C(=O)C3C4C=CC(C5CC45)C3C2=O)c1 +538405,Cc1cccc(NC(=O)CN2C(=O)C3C4C=CC(C5CC45)C3C2=O)c1,335.14012,[M-H]-,60.0,test,Cc1cccc(NC(=O)CN2C(=O)C3C4C=CC(C5CC45)C3C2=O)c1 +538406,Cc1cccc(NC(=O)CN2C(=O)C3C4C=CC(C5CC45)C3C2=O)c1,335.14012,[M-H]-,20.0,test,Cc1cccc(NC(=O)CN2C(=O)C3C4C=CC(C5CC45)C3C2=O)c1 +538407,Cc1cccc(NC(=O)CN2C(=O)C3C4C=CC(C5CC45)C3C2=O)c1,381.14559,[M+FA]-,20.0,test,Cc1cccc(NC(=O)CN2C(=O)C3C4C=CC(C5CC45)C3C2=O)c1 +538408,Cc1cccc(NC(=O)CN2C(=O)C3C4C=CC(C5CC45)C3C2=O)c1,381.14559,[M+FA]-,20.0,test,Cc1cccc(NC(=O)CN2C(=O)C3C4C=CC(C5CC45)C3C2=O)c1 +538409,Cc1cccc(NC(=O)CN2C(=O)C3C4C=CC(C5CC45)C3C2=O)c1,381.14559,[M+FA]-,60.0,test,Cc1cccc(NC(=O)CN2C(=O)C3C4C=CC(C5CC45)C3C2=O)c1 +538410,Cc1cccc(NC(=O)CN2C(=O)C3C4C=CC(C5CC45)C3C2=O)c1,381.14559,[M+FA]-,15.0,test,Cc1cccc(NC(=O)CN2C(=O)C3C4C=CC(C5CC45)C3C2=O)c1 +538411,Cc1cccc(NC(=O)CN2C(=O)C3C4C=CC(C5CC45)C3C2=O)c1,381.14559,[M+FA]-,20.0,test,Cc1cccc(NC(=O)CN2C(=O)C3C4C=CC(C5CC45)C3C2=O)c1 +538412,CC(C)CC(=O)Nc1ccc(NC(=O)c2cc3ccccc3o2)cc1,335.14012,[M-H]-,20.0,test,CC(C)CC(=O)Nc1ccc(NC(=O)c2cc3ccccc3o2)cc1 +538413,CC(C)CC(=O)Nc1ccc(NC(=O)c2cc3ccccc3o2)cc1,335.14012,[M-H]-,20.0,test,CC(C)CC(=O)Nc1ccc(NC(=O)c2cc3ccccc3o2)cc1 +538414,CC(C)CC(=O)Nc1ccc(NC(=O)c2cc3ccccc3o2)cc1,335.14012,[M-H]-,60.0,test,CC(C)CC(=O)Nc1ccc(NC(=O)c2cc3ccccc3o2)cc1 +538415,CC(C)CC(=O)Nc1ccc(NC(=O)c2cc3ccccc3o2)cc1,335.14012,[M-H]-,30.0,test,CC(C)CC(=O)Nc1ccc(NC(=O)c2cc3ccccc3o2)cc1 +538416,CC(C)CC(=O)Nc1ccc(NC(=O)c2cc3ccccc3o2)cc1,335.14012,[M-H]-,20.0,test,CC(C)CC(=O)Nc1ccc(NC(=O)c2cc3ccccc3o2)cc1 +538417,CC(C)CC(=O)Nc1ccc(NC(=O)c2cc3ccccc3o2)cc1,381.14559,[M+FA]-,20.0,test,CC(C)CC(=O)Nc1ccc(NC(=O)c2cc3ccccc3o2)cc1 +538418,CC(C)CC(=O)Nc1ccc(NC(=O)c2cc3ccccc3o2)cc1,381.14559,[M+FA]-,20.0,test,CC(C)CC(=O)Nc1ccc(NC(=O)c2cc3ccccc3o2)cc1 +538419,CC(C)CC(=O)Nc1ccc(NC(=O)c2cc3ccccc3o2)cc1,381.14559,[M+FA]-,60.0,test,CC(C)CC(=O)Nc1ccc(NC(=O)c2cc3ccccc3o2)cc1 +538420,CC(C)CC(=O)Nc1ccc(NC(=O)c2cc3ccccc3o2)cc1,381.14559,[M+FA]-,30.0,test,CC(C)CC(=O)Nc1ccc(NC(=O)c2cc3ccccc3o2)cc1 +538421,CC(C)CC(=O)Nc1ccc(NC(=O)c2cc3ccccc3o2)cc1,381.14559,[M+FA]-,20.0,test,CC(C)CC(=O)Nc1ccc(NC(=O)c2cc3ccccc3o2)cc1 +538422,COC(=O)c1cn(CC(=O)Nc2cccc(C)c2C)c2ccccc12,335.14012,[M-H]-,20.0,test,COC(=O)c1cn(CC(=O)Nc2cccc(C)c2C)c2ccccc12 +538423,COC(=O)c1cn(CC(=O)Nc2cccc(C)c2C)c2ccccc12,335.14012,[M-H]-,20.0,test,COC(=O)c1cn(CC(=O)Nc2cccc(C)c2C)c2ccccc12 +538424,COC(=O)c1cn(CC(=O)Nc2cccc(C)c2C)c2ccccc12,335.14012,[M-H]-,60.0,test,COC(=O)c1cn(CC(=O)Nc2cccc(C)c2C)c2ccccc12 +538425,COC(=O)c1cn(CC(=O)Nc2cccc(C)c2C)c2ccccc12,335.14012,[M-H]-,30.0,test,COC(=O)c1cn(CC(=O)Nc2cccc(C)c2C)c2ccccc12 +538426,COC(=O)c1cn(CC(=O)Nc2cccc(C)c2C)c2ccccc12,335.14012,[M-H]-,20.0,test,COC(=O)c1cn(CC(=O)Nc2cccc(C)c2C)c2ccccc12 +538427,COC(=O)c1cn(CC(=O)Nc2cccc(C)c2C)c2ccccc12,335.14012,[M-H]-,30.0,test,COC(=O)c1cn(CC(=O)Nc2cccc(C)c2C)c2ccccc12 +538428,COC(=O)c1cn(CC(=O)Nc2cccc(C)c2C)c2ccccc12,335.14012,[M-H]-,20.0,test,COC(=O)c1cn(CC(=O)Nc2cccc(C)c2C)c2ccccc12 +538429,COC(=O)c1cn(CC(=O)Nc2cccc(C)c2C)c2ccccc12,335.14012,[M-H]-,60.0,test,COC(=O)c1cn(CC(=O)Nc2cccc(C)c2C)c2ccccc12 +538430,COC(=O)c1cn(CC(=O)Nc2cccc(C)c2C)c2ccccc12,371.11679,[M+Cl]-,20.0,test,COC(=O)c1cn(CC(=O)Nc2cccc(C)c2C)c2ccccc12 +538431,COC(=O)c1cn(CC(=O)Nc2cccc(C)c2C)c2ccccc12,371.11679,[M+Cl]-,20.0,test,COC(=O)c1cn(CC(=O)Nc2cccc(C)c2C)c2ccccc12 +538432,COC(=O)c1cn(CC(=O)Nc2cccc(C)c2C)c2ccccc12,371.11679,[M+Cl]-,60.0,test,COC(=O)c1cn(CC(=O)Nc2cccc(C)c2C)c2ccccc12 +538433,COC(=O)c1cn(CC(=O)Nc2cccc(C)c2C)c2ccccc12,371.11679,[M+Cl]-,15.0,test,COC(=O)c1cn(CC(=O)Nc2cccc(C)c2C)c2ccccc12 +538434,COC(=O)c1cn(CC(=O)Nc2cccc(C)c2C)c2ccccc12,371.11679,[M+Cl]-,20.0,test,COC(=O)c1cn(CC(=O)Nc2cccc(C)c2C)c2ccccc12 +538435,CC(C)Oc1ccc(C(=O)NCc2cncc(-c3ccoc3)c2)cc1,381.14559,[M+FA]-,20.0,test,CC(C)Oc1ccc(C(=O)NCc2cncc(-c3ccoc3)c2)cc1 +538436,CC(C)Oc1ccc(C(=O)NCc2cncc(-c3ccoc3)c2)cc1,381.14559,[M+FA]-,20.0,test,CC(C)Oc1ccc(C(=O)NCc2cncc(-c3ccoc3)c2)cc1 +538437,CC(C)Oc1ccc(C(=O)NCc2cncc(-c3ccoc3)c2)cc1,381.14559,[M+FA]-,60.0,test,CC(C)Oc1ccc(C(=O)NCc2cncc(-c3ccoc3)c2)cc1 +538438,CC(C)Oc1ccc(C(=O)NCc2cncc(-c3ccoc3)c2)cc1,381.14559,[M+FA]-,15.0,test,CC(C)Oc1ccc(C(=O)NCc2cncc(-c3ccoc3)c2)cc1 +538439,CC(C)Oc1ccc(C(=O)NCc2cncc(-c3ccoc3)c2)cc1,381.14559,[M+FA]-,20.0,test,CC(C)Oc1ccc(C(=O)NCc2cncc(-c3ccoc3)c2)cc1 +538440,COC(=O)c1cn(CC(=O)Nc2cccc(C)c2C)c2ccccc12,337.15467,[M+H]+,20.0,test,COC(=O)c1cn(CC(=O)Nc2cccc(C)c2C)c2ccccc12 +538441,COC(=O)c1cn(CC(=O)Nc2cccc(C)c2C)c2ccccc12,337.15467,[M+H]+,20.0,test,COC(=O)c1cn(CC(=O)Nc2cccc(C)c2C)c2ccccc12 +538442,COC(=O)c1cn(CC(=O)Nc2cccc(C)c2C)c2ccccc12,337.15467,[M+H]+,60.0,test,COC(=O)c1cn(CC(=O)Nc2cccc(C)c2C)c2ccccc12 +538443,COC(=O)c1cn(CC(=O)Nc2cccc(C)c2C)c2ccccc12,337.15467,[M+H]+,30.0,test,COC(=O)c1cn(CC(=O)Nc2cccc(C)c2C)c2ccccc12 +538444,COC(=O)c1cn(CC(=O)Nc2cccc(C)c2C)c2ccccc12,337.15467,[M+H]+,20.0,test,COC(=O)c1cn(CC(=O)Nc2cccc(C)c2C)c2ccccc12 +538445,CN1C(=O)COC(C(=O)N2Cc3ccccc3C2)C1c1ccccc1,337.15467,[M+H]+,20.0,test,CN1C(=O)COC(C(=O)N2Cc3ccccc3C2)C1c1ccccc1 +538446,CN1C(=O)COC(C(=O)N2Cc3ccccc3C2)C1c1ccccc1,337.15467,[M+H]+,20.0,test,CN1C(=O)COC(C(=O)N2Cc3ccccc3C2)C1c1ccccc1 +538447,CN1C(=O)COC(C(=O)N2Cc3ccccc3C2)C1c1ccccc1,337.15467,[M+H]+,60.0,test,CN1C(=O)COC(C(=O)N2Cc3ccccc3C2)C1c1ccccc1 +538448,CN1C(=O)COC(C(=O)N2Cc3ccccc3C2)C1c1ccccc1,337.15467,[M+H]+,30.0,test,CN1C(=O)COC(C(=O)N2Cc3ccccc3C2)C1c1ccccc1 +538449,CN1C(=O)COC(C(=O)N2Cc3ccccc3C2)C1c1ccccc1,337.15467,[M+H]+,20.0,test,CN1C(=O)COC(C(=O)N2Cc3ccccc3C2)C1c1ccccc1 +538450,CN1C(=O)COC(C(=O)N2Cc3ccccc3C2)C1c1ccccc1,337.15467,[M+H]+,60.0,test,CN1C(=O)COC(C(=O)N2Cc3ccccc3C2)C1c1ccccc1 +538451,CN1C(=O)COC(C(=O)N2Cc3ccccc3C2)C1c1ccccc1,337.15467,[M+H]+,30.0,test,CN1C(=O)COC(C(=O)N2Cc3ccccc3C2)C1c1ccccc1 +538452,CN1C(=O)COC(C(=O)N2Cc3ccccc3C2)C1c1ccccc1,337.15467,[M+H]+,20.0,test,CN1C(=O)COC(C(=O)N2Cc3ccccc3C2)C1c1ccccc1 +538453,CC(C)Oc1ccc(C(=O)NCc2cncc(-c3ccoc3)c2)cc1,337.15467,[M+H]+,20.0,test,CC(C)Oc1ccc(C(=O)NCc2cncc(-c3ccoc3)c2)cc1 +538454,CC(C)Oc1ccc(C(=O)NCc2cncc(-c3ccoc3)c2)cc1,337.15467,[M+H]+,20.0,test,CC(C)Oc1ccc(C(=O)NCc2cncc(-c3ccoc3)c2)cc1 +538455,CC(C)Oc1ccc(C(=O)NCc2cncc(-c3ccoc3)c2)cc1,337.15467,[M+H]+,45.0,test,CC(C)Oc1ccc(C(=O)NCc2cncc(-c3ccoc3)c2)cc1 +538456,CC(C)Oc1ccc(C(=O)NCc2cncc(-c3ccoc3)c2)cc1,337.15467,[M+H]+,60.0,test,CC(C)Oc1ccc(C(=O)NCc2cncc(-c3ccoc3)c2)cc1 +538457,CC(C)Oc1ccc(C(=O)NCc2cncc(-c3ccoc3)c2)cc1,337.15467,[M+H]+,20.0,test,CC(C)Oc1ccc(C(=O)NCc2cncc(-c3ccoc3)c2)cc1 +538458,CC(C)Oc1ccc(C(=O)NCc2cncc(-c3ccoc3)c2)cc1,337.15467,[M+H]+,60.0,test,CC(C)Oc1ccc(C(=O)NCc2cncc(-c3ccoc3)c2)cc1 +538459,CC(C)Oc1ccc(C(=O)NCc2cncc(-c3ccoc3)c2)cc1,337.15467,[M+H]+,45.0,test,CC(C)Oc1ccc(C(=O)NCc2cncc(-c3ccoc3)c2)cc1 +538460,CC(C)Oc1ccc(C(=O)NCc2cncc(-c3ccoc3)c2)cc1,337.15467,[M+H]+,20.0,test,CC(C)Oc1ccc(C(=O)NCc2cncc(-c3ccoc3)c2)cc1 +538461,CC(C)CC(=O)Nc1ccc(NC(=O)c2cc3ccccc3o2)cc1,337.15467,[M+H]+,20.0,test,CC(C)CC(=O)Nc1ccc(NC(=O)c2cc3ccccc3o2)cc1 +538462,CC(C)CC(=O)Nc1ccc(NC(=O)c2cc3ccccc3o2)cc1,337.15467,[M+H]+,20.0,test,CC(C)CC(=O)Nc1ccc(NC(=O)c2cc3ccccc3o2)cc1 +538463,CC(C)CC(=O)Nc1ccc(NC(=O)c2cc3ccccc3o2)cc1,337.15467,[M+H]+,45.0,test,CC(C)CC(=O)Nc1ccc(NC(=O)c2cc3ccccc3o2)cc1 +538464,CC(C)CC(=O)Nc1ccc(NC(=O)c2cc3ccccc3o2)cc1,337.15467,[M+H]+,60.0,test,CC(C)CC(=O)Nc1ccc(NC(=O)c2cc3ccccc3o2)cc1 +538465,CC(C)CC(=O)Nc1ccc(NC(=O)c2cc3ccccc3o2)cc1,337.15467,[M+H]+,20.0,test,CC(C)CC(=O)Nc1ccc(NC(=O)c2cc3ccccc3o2)cc1 +538466,CC(C)CC(=O)Nc1ccc(NC(=O)c2cc3ccccc3o2)cc1,337.15467,[M+H]+,45.0,test,CC(C)CC(=O)Nc1ccc(NC(=O)c2cc3ccccc3o2)cc1 +538467,CC(C)CC(=O)Nc1ccc(NC(=O)c2cc3ccccc3o2)cc1,337.15467,[M+H]+,60.0,test,CC(C)CC(=O)Nc1ccc(NC(=O)c2cc3ccccc3o2)cc1 +538468,CC(C)CC(=O)Nc1ccc(NC(=O)c2cc3ccccc3o2)cc1,337.15467,[M+H]+,20.0,test,CC(C)CC(=O)Nc1ccc(NC(=O)c2cc3ccccc3o2)cc1 +538469,Cc1cccc(NC(=O)CN2C(=O)C3C4C=CC(C5CC45)C3C2=O)c1,337.15467,[M+H]+,20.0,test,Cc1cccc(NC(=O)CN2C(=O)C3C4C=CC(C5CC45)C3C2=O)c1 +538470,Cc1cccc(NC(=O)CN2C(=O)C3C4C=CC(C5CC45)C3C2=O)c1,337.15467,[M+H]+,20.0,test,Cc1cccc(NC(=O)CN2C(=O)C3C4C=CC(C5CC45)C3C2=O)c1 +538471,Cc1cccc(NC(=O)CN2C(=O)C3C4C=CC(C5CC45)C3C2=O)c1,337.15467,[M+H]+,60.0,test,Cc1cccc(NC(=O)CN2C(=O)C3C4C=CC(C5CC45)C3C2=O)c1 +538472,Cc1cccc(NC(=O)CN2C(=O)C3C4C=CC(C5CC45)C3C2=O)c1,337.15467,[M+H]+,30.0,test,Cc1cccc(NC(=O)CN2C(=O)C3C4C=CC(C5CC45)C3C2=O)c1 +538473,Cc1cccc(NC(=O)CN2C(=O)C3C4C=CC(C5CC45)C3C2=O)c1,337.15467,[M+H]+,20.0,test,Cc1cccc(NC(=O)CN2C(=O)C3C4C=CC(C5CC45)C3C2=O)c1 +538474,Cc1cccc(NC(=O)CN2C(=O)C3C4C=CC(C5CC45)C3C2=O)c1,337.15467,[M+H]+,60.0,test,Cc1cccc(NC(=O)CN2C(=O)C3C4C=CC(C5CC45)C3C2=O)c1 +538475,Cc1cccc(NC(=O)CN2C(=O)C3C4C=CC(C5CC45)C3C2=O)c1,337.15467,[M+H]+,30.0,test,Cc1cccc(NC(=O)CN2C(=O)C3C4C=CC(C5CC45)C3C2=O)c1 +538476,Cc1cccc(NC(=O)CN2C(=O)C3C4C=CC(C5CC45)C3C2=O)c1,337.15467,[M+H]+,20.0,test,Cc1cccc(NC(=O)CN2C(=O)C3C4C=CC(C5CC45)C3C2=O)c1 +538477,COc1c(OC)cc(CNCc2csc(-c3cc4c(cc3)OCO4)n2)cc1,385.12165,[M+H]+,20.0,test,COc1ccc(CNCc2csc(-c3ccc4c(c3)OCO4)n2)cc1OC +538478,COc1c(OC)cc(CNCc2csc(-c3cc4c(cc3)OCO4)n2)cc1,385.12165,[M+H]+,20.0,test,COc1ccc(CNCc2csc(-c3ccc4c(c3)OCO4)n2)cc1OC +538479,COc1c(OC)cc(CNCc2csc(-c3cc4c(cc3)OCO4)n2)cc1,385.12165,[M+H]+,60.0,test,COc1ccc(CNCc2csc(-c3ccc4c(c3)OCO4)n2)cc1OC +538480,COc1c(OC)cc(CNCc2csc(-c3cc4c(cc3)OCO4)n2)cc1,385.12165,[M+H]+,15.0,test,COc1ccc(CNCc2csc(-c3ccc4c(c3)OCO4)n2)cc1OC +538481,COc1c(OC)cc(CNCc2csc(-c3cc4c(cc3)OCO4)n2)cc1,385.12165,[M+H]+,20.0,test,COc1ccc(CNCc2csc(-c3ccc4c(c3)OCO4)n2)cc1OC +538482,COc1c(OC)cc(CNCc2csc(-c3cc4c(cc3)OCO4)n2)cc1,385.12165,[M+H]+,60.0,test,COc1ccc(CNCc2csc(-c3ccc4c(c3)OCO4)n2)cc1OC +538483,COc1c(OC)cc(CNCc2csc(-c3cc4c(cc3)OCO4)n2)cc1,385.12165,[M+H]+,15.0,test,COc1ccc(CNCc2csc(-c3ccc4c(c3)OCO4)n2)cc1OC +538484,COc1c(OC)cc(CNCc2csc(-c3cc4c(cc3)OCO4)n2)cc1,385.12165,[M+H]+,20.0,test,COc1ccc(CNCc2csc(-c3ccc4c(c3)OCO4)n2)cc1OC +538485,CCCCN(c1ccccc1C(=O)O)S(=O)(=O)c1cccc2cccnc12,383.1071,[M-H]-,20.0,test,CCCCN(c1ccccc1C(=O)O)S(=O)(=O)c1cccc2cccnc12 +538486,CCCCN(c1ccccc1C(=O)O)S(=O)(=O)c1cccc2cccnc12,383.1071,[M-H]-,20.0,test,CCCCN(c1ccccc1C(=O)O)S(=O)(=O)c1cccc2cccnc12 +538487,CCCCN(c1ccccc1C(=O)O)S(=O)(=O)c1cccc2cccnc12,383.1071,[M-H]-,60.0,test,CCCCN(c1ccccc1C(=O)O)S(=O)(=O)c1cccc2cccnc12 +538488,CCCCN(c1ccccc1C(=O)O)S(=O)(=O)c1cccc2cccnc12,383.1071,[M-H]-,30.0,test,CCCCN(c1ccccc1C(=O)O)S(=O)(=O)c1cccc2cccnc12 +538489,CCCCN(c1ccccc1C(=O)O)S(=O)(=O)c1cccc2cccnc12,383.1071,[M-H]-,20.0,test,CCCCN(c1ccccc1C(=O)O)S(=O)(=O)c1cccc2cccnc12 +538490,CCCCN(c1ccccc1C(=O)O)S(=O)(=O)c1cccc2cccnc12,383.1071,[M-H]-,30.0,test,CCCCN(c1ccccc1C(=O)O)S(=O)(=O)c1cccc2cccnc12 +538491,CCCCN(c1ccccc1C(=O)O)S(=O)(=O)c1cccc2cccnc12,383.1071,[M-H]-,20.0,test,CCCCN(c1ccccc1C(=O)O)S(=O)(=O)c1cccc2cccnc12 +538492,CCCCN(c1ccccc1C(=O)O)S(=O)(=O)c1cccc2cccnc12,383.1071,[M-H]-,60.0,test,CCCCN(c1ccccc1C(=O)O)S(=O)(=O)c1cccc2cccnc12 +538493,Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCc3ccco3)cc2)cc1,429.11258,[M+FA]-,20.0,test,Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCc3ccco3)cc2)cc1 +538494,Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCc3ccco3)cc2)cc1,429.11258,[M+FA]-,20.0,test,Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCc3ccco3)cc2)cc1 +538495,Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCc3ccco3)cc2)cc1,429.11258,[M+FA]-,60.0,test,Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCc3ccco3)cc2)cc1 +538496,Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCc3ccco3)cc2)cc1,429.11258,[M+FA]-,15.0,test,Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCc3ccco3)cc2)cc1 +538497,Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCc3ccco3)cc2)cc1,429.11258,[M+FA]-,20.0,test,Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCc3ccco3)cc2)cc1 +538498,Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCc3ccco3)cc2)cc1,429.11258,[M+FA]-,15.0,test,Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCc3ccco3)cc2)cc1 +538499,Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCc3ccco3)cc2)cc1,429.11258,[M+FA]-,20.0,test,Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCc3ccco3)cc2)cc1 +538500,Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCc3ccco3)cc2)cc1,429.11258,[M+FA]-,60.0,test,Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCc3ccco3)cc2)cc1 +538501,Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCc3ccco3)cc2)cc1,385.12165,[M+H]+,20.0,test,Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCc3ccco3)cc2)cc1 +538502,Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCc3ccco3)cc2)cc1,385.12165,[M+H]+,20.0,test,Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCc3ccco3)cc2)cc1 +538503,Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCc3ccco3)cc2)cc1,385.12165,[M+H]+,60.0,test,Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCc3ccco3)cc2)cc1 +538504,Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCc3ccco3)cc2)cc1,385.12165,[M+H]+,15.0,test,Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCc3ccco3)cc2)cc1 +538505,Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCc3ccco3)cc2)cc1,385.12165,[M+H]+,20.0,test,Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCc3ccco3)cc2)cc1 +538506,CCCCN(c1ccccc1C(=O)O)S(=O)(=O)c1cccc2cccnc12,385.12165,[M+H]+,20.0,test,CCCCN(c1ccccc1C(=O)O)S(=O)(=O)c1cccc2cccnc12 +538507,CCCCN(c1ccccc1C(=O)O)S(=O)(=O)c1cccc2cccnc12,385.12165,[M+H]+,20.0,test,CCCCN(c1ccccc1C(=O)O)S(=O)(=O)c1cccc2cccnc12 +538508,CCCCN(c1ccccc1C(=O)O)S(=O)(=O)c1cccc2cccnc12,385.12165,[M+H]+,60.0,test,CCCCN(c1ccccc1C(=O)O)S(=O)(=O)c1cccc2cccnc12 +538509,CCCCN(c1ccccc1C(=O)O)S(=O)(=O)c1cccc2cccnc12,385.12165,[M+H]+,30.0,test,CCCCN(c1ccccc1C(=O)O)S(=O)(=O)c1cccc2cccnc12 +538510,CCCCN(c1ccccc1C(=O)O)S(=O)(=O)c1cccc2cccnc12,385.12165,[M+H]+,20.0,test,CCCCN(c1ccccc1C(=O)O)S(=O)(=O)c1cccc2cccnc12 +538511,CCCCN(c1ccccc1C(=O)O)S(=O)(=O)c1cccc2cccnc12,385.12165,[M+H]+,60.0,test,CCCCN(c1ccccc1C(=O)O)S(=O)(=O)c1cccc2cccnc12 +538512,CCCCN(c1ccccc1C(=O)O)S(=O)(=O)c1cccc2cccnc12,385.12165,[M+H]+,30.0,test,CCCCN(c1ccccc1C(=O)O)S(=O)(=O)c1cccc2cccnc12 +538513,CCCCN(c1ccccc1C(=O)O)S(=O)(=O)c1cccc2cccnc12,385.12165,[M+H]+,20.0,test,CCCCN(c1ccccc1C(=O)O)S(=O)(=O)c1cccc2cccnc12 +538514,COc1c(O)cc2c(c1)CC[n+]1c-2cc2ccc(OC)c(OC)c2c1,338.13869,[M]-,20.0,test,COc1cc2c(cc1O)-c1cc3ccc(OC)c(OC)c3c[n+]1CC2 +538515,COc1c(O)cc2c(c1)CC[n+]1c-2cc2ccc(OC)c(OC)c2c1,338.13869,[M]-,20.0,test,COc1cc2c(cc1O)-c1cc3ccc(OC)c(OC)c3c[n+]1CC2 +538516,COc1c(O)cc2c(c1)CC[n+]1c-2cc2ccc(OC)c(OC)c2c1,338.13869,[M]-,60.0,test,COc1cc2c(cc1O)-c1cc3ccc(OC)c(OC)c3c[n+]1CC2 +538517,COc1c(O)cc2c(c1)CC[n+]1c-2cc2ccc(OC)c(OC)c2c1,338.13869,[M]-,30.0,test,COc1cc2c(cc1O)-c1cc3ccc(OC)c(OC)c3c[n+]1CC2 +538518,COc1c(O)cc2c(c1)CC[n+]1c-2cc2ccc(OC)c(OC)c2c1,338.13869,[M]-,20.0,test,COc1cc2c(cc1O)-c1cc3ccc(OC)c(OC)c3c[n+]1CC2 +538519,COc1c(O)cc2CC[n+]3c(cc4ccc(OC)c(OC)c4c3)-c2c1,338.13869,[M]-,20.0,test,COc1cc2c(cc1O)CC[n+]1cc3c(OC)c(OC)ccc3cc1-2 +538520,COc1c(O)cc2CC[n+]3c(cc4ccc(OC)c(OC)c4c3)-c2c1,338.13869,[M]-,20.0,test,COc1cc2c(cc1O)CC[n+]1cc3c(OC)c(OC)ccc3cc1-2 +538521,COc1c(O)cc2CC[n+]3c(cc4ccc(OC)c(OC)c4c3)-c2c1,338.13869,[M]-,60.0,test,COc1cc2c(cc1O)CC[n+]1cc3c(OC)c(OC)ccc3cc1-2 +538522,COc1c(O)cc2CC[n+]3c(cc4ccc(OC)c(OC)c4c3)-c2c1,338.13869,[M]-,30.0,test,COc1cc2c(cc1O)CC[n+]1cc3c(OC)c(OC)ccc3cc1-2 +538523,COc1c(O)cc2CC[n+]3c(cc4ccc(OC)c(OC)c4c3)-c2c1,338.13869,[M]-,20.0,test,COc1cc2c(cc1O)CC[n+]1cc3c(OC)c(OC)ccc3cc1-2 +538524,COc1c(O)cc2CC[n+]3c(cc4ccc(OC)c(OC)c4c3)-c2c1,338.13869,[M]-,20.0,test,COc1cc2c(cc1O)CC[n+]1cc3c(OC)c(OC)ccc3cc1-2 +538525,COc1c(O)cc2CC[n+]3c(cc4ccc(OC)c(OC)c4c3)-c2c1,338.13869,[M]-,20.0,test,COc1cc2c(cc1O)CC[n+]1cc3c(OC)c(OC)ccc3cc1-2 +538526,COc1c(O)cc2CC[n+]3c(cc4ccc(OC)c(OC)c4c3)-c2c1,338.13869,[M]-,60.0,test,COc1cc2c(cc1O)CC[n+]1cc3c(OC)c(OC)ccc3cc1-2 +538527,COc1c(O)cc2CC[n+]3c(cc4ccc(OC)c(OC)c4c3)-c2c1,338.13869,[M]-,30.0,test,COc1cc2c(cc1O)CC[n+]1cc3c(OC)c(OC)ccc3cc1-2 +538528,COc1c(O)cc2CC[n+]3c(cc4ccc(OC)c(OC)c4c3)-c2c1,338.13869,[M]-,20.0,test,COc1cc2c(cc1O)CC[n+]1cc3c(OC)c(OC)ccc3cc1-2 +538529,COc1c(O)cc2CC[n+]3c(cc4ccc(OC)c(OC)c4c3)-c2c1,338.13869,[M]+,20.0,test,COc1cc2c(cc1O)CC[n+]1cc3c(OC)c(OC)ccc3cc1-2 +538530,COc1c(O)cc2CC[n+]3c(cc4ccc(OC)c(OC)c4c3)-c2c1,338.13869,[M]+,20.0,test,COc1cc2c(cc1O)CC[n+]1cc3c(OC)c(OC)ccc3cc1-2 +538531,COc1c(O)cc2CC[n+]3c(cc4ccc(OC)c(OC)c4c3)-c2c1,338.13869,[M]+,60.0,test,COc1cc2c(cc1O)CC[n+]1cc3c(OC)c(OC)ccc3cc1-2 +538532,COc1c(O)cc2CC[n+]3c(cc4ccc(OC)c(OC)c4c3)-c2c1,338.13869,[M]+,20.0,test,COc1cc2c(cc1O)CC[n+]1cc3c(OC)c(OC)ccc3cc1-2 +538533,COc1c(O)cc2CC[n+]3c(cc4ccc(OC)c(OC)c4c3)-c2c1,338.13869,[M]+,45.0,test,COc1cc2c(cc1O)CC[n+]1cc3c(OC)c(OC)ccc3cc1-2 +538534,COc1c(O)cc2c(c1)CC[n+]1c-2cc2ccc(OC)c(OC)c2c1,338.13869,[M]+,20.0,test,COc1cc2c(cc1O)-c1cc3ccc(OC)c(OC)c3c[n+]1CC2 +538535,COc1c(O)cc2c(c1)CC[n+]1c-2cc2ccc(OC)c(OC)c2c1,338.13869,[M]+,20.0,test,COc1cc2c(cc1O)-c1cc3ccc(OC)c(OC)c3c[n+]1CC2 +538536,COc1c(O)cc2c(c1)CC[n+]1c-2cc2ccc(OC)c(OC)c2c1,338.13869,[M]+,60.0,test,COc1cc2c(cc1O)-c1cc3ccc(OC)c(OC)c3c[n+]1CC2 +538537,COc1c(O)cc2c(c1)CC[n+]1c-2cc2ccc(OC)c(OC)c2c1,338.13869,[M]+,20.0,test,COc1cc2c(cc1O)-c1cc3ccc(OC)c(OC)c3c[n+]1CC2 +538538,COc1c(O)cc2c(c1)CC[n+]1c-2cc2ccc(OC)c(OC)c2c1,338.13869,[M]+,45.0,test,COc1cc2c(cc1O)-c1cc3ccc(OC)c(OC)c3c[n+]1CC2 +538539,COc1c(O)cc2c(c1)CC[n+]1c-2cc2ccc(OC)c(OC)c2c1,338.13869,[M]+,60.0,test,COc1cc2c(cc1O)-c1cc3ccc(OC)c(OC)c3c[n+]1CC2 +538540,COc1c(O)cc2c(c1)CC[n+]1c-2cc2ccc(OC)c(OC)c2c1,338.13869,[M]+,20.0,test,COc1cc2c(cc1O)-c1cc3ccc(OC)c(OC)c3c[n+]1CC2 +538541,COc1c(O)cc2c(c1)CC[n+]1c-2cc2ccc(OC)c(OC)c2c1,338.13869,[M]+,45.0,test,COc1cc2c(cc1O)-c1cc3ccc(OC)c(OC)c3c[n+]1CC2 +538542,COc1c(O)cc2CC[n+]3c(cc4ccc(OC)c(OC)c4c3)-c2c1,338.13869,[M]+,20.0,test,COc1cc2c(cc1O)CC[n+]1cc3c(OC)c(OC)ccc3cc1-2 +538543,COc1c(O)cc2CC[n+]3c(cc4ccc(OC)c(OC)c4c3)-c2c1,338.13869,[M]+,20.0,test,COc1cc2c(cc1O)CC[n+]1cc3c(OC)c(OC)ccc3cc1-2 +538544,COc1c(O)cc2CC[n+]3c(cc4ccc(OC)c(OC)c4c3)-c2c1,338.13869,[M]+,60.0,test,COc1cc2c(cc1O)CC[n+]1cc3c(OC)c(OC)ccc3cc1-2 +538545,COc1c(O)cc2CC[n+]3c(cc4ccc(OC)c(OC)c4c3)-c2c1,338.13869,[M]+,20.0,test,COc1cc2c(cc1O)CC[n+]1cc3c(OC)c(OC)ccc3cc1-2 +538546,COc1c(O)cc2CC[n+]3c(cc4ccc(OC)c(OC)c4c3)-c2c1,338.13869,[M]+,45.0,test,COc1cc2c(cc1O)CC[n+]1cc3c(OC)c(OC)ccc3cc1-2 +538547,COc1c(O)cc2CC[n+]3c(cc4ccc(OC)c(OC)c4c3)-c2c1,338.13869,[M]+,60.0,test,COc1cc2c(cc1O)CC[n+]1cc3c(OC)c(OC)ccc3cc1-2 +538548,COc1c(O)cc2CC[n+]3c(cc4ccc(OC)c(OC)c4c3)-c2c1,338.13869,[M]+,20.0,test,COc1cc2c(cc1O)CC[n+]1cc3c(OC)c(OC)ccc3cc1-2 +538549,COc1c(O)cc2CC[n+]3c(cc4ccc(OC)c(OC)c4c3)-c2c1,338.13869,[M]+,45.0,test,COc1cc2c(cc1O)CC[n+]1cc3c(OC)c(OC)ccc3cc1-2 +538550,O=C(OC[C@H]1OC[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1,467.08312,[M-H]-,20.0,test,O=C(OC[C@H]1OC[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1 +538551,O=C(OC[C@H]1OC[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1,467.08312,[M-H]-,20.0,test,O=C(OC[C@H]1OC[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1 +538552,O=C(OC[C@H]1OC[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1,467.08312,[M-H]-,60.0,test,O=C(OC[C@H]1OC[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1 +538553,O=C(OC[C@H]1OC[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1,467.08312,[M-H]-,20.0,test,O=C(OC[C@H]1OC[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1 +538554,O=C(OC[C@H]1OC[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1,467.08312,[M-H]-,45.0,test,O=C(OC[C@H]1OC[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1 +538555,O=C(OC[C@H]1OC[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1,467.08312,[M-H]-,60.0,test,O=C(OC[C@H]1OC[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1 +538556,O=C(OC[C@H]1OC[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1,467.08312,[M-H]-,20.0,test,O=C(OC[C@H]1OC[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1 +538557,O=C(OC[C@H]1OC[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1,467.08312,[M-H]-,45.0,test,O=C(OC[C@H]1OC[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1 +538558,O=C(OC[C@H]1OC[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1,469.09767,[M+H]+,20.0,test,O=C(OC[C@H]1OC[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1 +538559,O=C(OC[C@H]1OC[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1,469.09767,[M+H]+,20.0,test,O=C(OC[C@H]1OC[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1 +538560,O=C(OC[C@H]1OC[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1,469.09767,[M+H]+,60.0,test,O=C(OC[C@H]1OC[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1 +538561,O=C(OC[C@H]1OC[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1,469.09767,[M+H]+,15.0,test,O=C(OC[C@H]1OC[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1 +538562,O=C(OC[C@H]1OC[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1,469.09767,[M+H]+,20.0,test,O=C(OC[C@H]1OC[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1 +538563,COc1c(OC)cc(-c2cc(=O)c3c(O)c(OC)c(OC)c(OC)c3o2)cc1,389.12309,[M+H]+,20.0,test,COc1ccc(-c2cc(=O)c3c(O)c(OC)c(OC)c(OC)c3o2)cc1OC +538564,COc1c(OC)cc(-c2cc(=O)c3c(O)c(OC)c(OC)c(OC)c3o2)cc1,389.12309,[M+H]+,20.0,test,COc1ccc(-c2cc(=O)c3c(O)c(OC)c(OC)c(OC)c3o2)cc1OC +538565,COc1c(OC)cc(-c2cc(=O)c3c(O)c(OC)c(OC)c(OC)c3o2)cc1,389.12309,[M+H]+,60.0,test,COc1ccc(-c2cc(=O)c3c(O)c(OC)c(OC)c(OC)c3o2)cc1OC +538566,COc1c(OC)cc(-c2cc(=O)c3c(O)c(OC)c(OC)c(OC)c3o2)cc1,389.12309,[M+H]+,45.0,test,COc1ccc(-c2cc(=O)c3c(O)c(OC)c(OC)c(OC)c3o2)cc1OC +538567,C/C=C/c1c(OC)c(=O)c(C(=O)c2c(C(=O)OC)cc(OC)cc2OC)co1,389.12309,[M+H]+,20.0,test,C/C=C/c1occ(C(=O)c2c(OC)cc(OC)cc2C(=O)OC)c(=O)c1OC +538568,C/C=C/c1c(OC)c(=O)c(C(=O)c2c(C(=O)OC)cc(OC)cc2OC)co1,389.12309,[M+H]+,20.0,test,C/C=C/c1occ(C(=O)c2c(OC)cc(OC)cc2C(=O)OC)c(=O)c1OC +538569,C/C=C/c1c(OC)c(=O)c(C(=O)c2c(C(=O)OC)cc(OC)cc2OC)co1,389.12309,[M+H]+,60.0,test,C/C=C/c1occ(C(=O)c2c(OC)cc(OC)cc2C(=O)OC)c(=O)c1OC +538570,C/C=C/c1c(OC)c(=O)c(C(=O)c2c(C(=O)OC)cc(OC)cc2OC)co1,389.12309,[M+H]+,30.0,test,C/C=C/c1occ(C(=O)c2c(OC)cc(OC)cc2C(=O)OC)c(=O)c1OC +538571,C/C=C/c1c(OC)c(=O)c(C(=O)c2c(C(=O)OC)cc(OC)cc2OC)co1,389.12309,[M+H]+,20.0,test,C/C=C/c1occ(C(=O)c2c(OC)cc(OC)cc2C(=O)OC)c(=O)c1OC +538572,C/C=C/c1c(OC)c(=O)c(C(=O)c2c(C(=O)OC)cc(OC)cc2OC)co1,389.12309,[M+H]+,60.0,test,C/C=C/c1occ(C(=O)c2c(OC)cc(OC)cc2C(=O)OC)c(=O)c1OC +538573,C/C=C/c1c(OC)c(=O)c(C(=O)c2c(C(=O)OC)cc(OC)cc2OC)co1,389.12309,[M+H]+,30.0,test,C/C=C/c1occ(C(=O)c2c(OC)cc(OC)cc2C(=O)OC)c(=O)c1OC +538574,C/C=C/c1c(OC)c(=O)c(C(=O)c2c(C(=O)OC)cc(OC)cc2OC)co1,389.12309,[M+H]+,20.0,test,C/C=C/c1occ(C(=O)c2c(OC)cc(OC)cc2C(=O)OC)c(=O)c1OC +538575,C/C=C/c1c(OC)c(=O)c(C(=O)c2c(C(=O)OC)cc(OC)cc2OC)co1,411.10504,[M+Na]+,20.0,test,C/C=C/c1occ(C(=O)c2c(OC)cc(OC)cc2C(=O)OC)c(=O)c1OC +538576,C/C=C/c1c(OC)c(=O)c(C(=O)c2c(C(=O)OC)cc(OC)cc2OC)co1,411.10504,[M+Na]+,20.0,test,C/C=C/c1occ(C(=O)c2c(OC)cc(OC)cc2C(=O)OC)c(=O)c1OC +538577,C/C=C/c1c(OC)c(=O)c(C(=O)c2c(C(=O)OC)cc(OC)cc2OC)co1,411.10504,[M+Na]+,20.0,test,C/C=C/c1occ(C(=O)c2c(OC)cc(OC)cc2C(=O)OC)c(=O)c1OC +538578,C/C=C/c1c(OC)c(=O)c(C(=O)c2c(C(=O)OC)cc(OC)cc2OC)co1,411.10504,[M+Na]+,45.0,test,C/C=C/c1occ(C(=O)c2c(OC)cc(OC)cc2C(=O)OC)c(=O)c1OC +538579,C/C=C/c1c(OC)c(=O)c(C(=O)c2c(C(=O)OC)cc(OC)cc2OC)co1,411.10504,[M+Na]+,20.0,test,C/C=C/c1occ(C(=O)c2c(OC)cc(OC)cc2C(=O)OC)c(=O)c1OC +538580,C/C=C/c1c(OC)c(=O)c(C(=O)c2c(C(=O)OC)cc(OC)cc2OC)co1,411.10504,[M+Na]+,45.0,test,C/C=C/c1occ(C(=O)c2c(OC)cc(OC)cc2C(=O)OC)c(=O)c1OC +538581,CCOC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)/C=C/c1ccc(O)c(O)c1,387.10854,[M-H]-,20.0,test,CCOC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)/C=C/c1ccc(O)c(O)c1 +538582,CCOC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)/C=C/c1ccc(O)c(O)c1,387.10854,[M-H]-,20.0,test,CCOC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)/C=C/c1ccc(O)c(O)c1 +538583,CCOC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)/C=C/c1ccc(O)c(O)c1,387.10854,[M-H]-,60.0,test,CCOC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)/C=C/c1ccc(O)c(O)c1 +538584,CCOC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)/C=C/c1ccc(O)c(O)c1,387.10854,[M-H]-,30.0,test,CCOC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)/C=C/c1ccc(O)c(O)c1 +538585,CCOC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)/C=C/c1ccc(O)c(O)c1,387.10854,[M-H]-,20.0,test,CCOC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)/C=C/c1ccc(O)c(O)c1 +538586,CCOC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)/C=C/c1ccc(O)c(O)c1,387.10854,[M-H]-,60.0,test,CCOC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)/C=C/c1ccc(O)c(O)c1 +538587,CCOC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)/C=C/c1ccc(O)c(O)c1,387.10854,[M-H]-,30.0,test,CCOC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)/C=C/c1ccc(O)c(O)c1 +538588,CCOC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)/C=C/c1ccc(O)c(O)c1,387.10854,[M-H]-,20.0,test,CCOC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)/C=C/c1ccc(O)c(O)c1 +538589,CCOC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)/C=C/c1ccc(O)c(O)c1,423.08522,[M+Cl]-,20.0,test,CCOC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)/C=C/c1ccc(O)c(O)c1 +538590,CCOC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)/C=C/c1ccc(O)c(O)c1,423.08522,[M+Cl]-,20.0,test,CCOC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)/C=C/c1ccc(O)c(O)c1 +538591,CCOC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)/C=C/c1ccc(O)c(O)c1,423.08522,[M+Cl]-,60.0,test,CCOC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)/C=C/c1ccc(O)c(O)c1 +538592,CCOC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)/C=C/c1ccc(O)c(O)c1,423.08522,[M+Cl]-,15.0,test,CCOC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)/C=C/c1ccc(O)c(O)c1 +538593,CCOC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)/C=C/c1ccc(O)c(O)c1,423.08522,[M+Cl]-,20.0,test,CCOC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)/C=C/c1ccc(O)c(O)c1 +538594,CCOC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)/C=C/c1ccc(O)c(O)c1,433.11402,[M+FA]-,20.0,test,CCOC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)/C=C/c1ccc(O)c(O)c1 +538595,CCOC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)/C=C/c1ccc(O)c(O)c1,433.11402,[M+FA]-,20.0,test,CCOC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)/C=C/c1ccc(O)c(O)c1 +538596,CCOC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)/C=C/c1ccc(O)c(O)c1,433.11402,[M+FA]-,60.0,test,CCOC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)/C=C/c1ccc(O)c(O)c1 +538597,CCOC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)/C=C/c1ccc(O)c(O)c1,433.11402,[M+FA]-,15.0,test,CCOC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)/C=C/c1ccc(O)c(O)c1 +538598,CCOC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)/C=C/c1ccc(O)c(O)c1,433.11402,[M+FA]-,20.0,test,CCOC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)/C=C/c1ccc(O)c(O)c1 +538599,COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2)cc1O,433.11402,[M+FA]-,20.0,test,COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2)cc1O +538600,COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2)cc1O,433.11402,[M+FA]-,20.0,test,COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2)cc1O +538601,COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2)cc1O,433.11402,[M+FA]-,60.0,test,COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2)cc1O +538602,COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2)cc1O,433.11402,[M+FA]-,30.0,test,COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2)cc1O +538603,COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2)cc1O,433.11402,[M+FA]-,20.0,test,COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2)cc1O +538604,COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2)cc1O,433.11402,[M+FA]-,60.0,test,COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2)cc1O +538605,COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2)cc1O,433.11402,[M+FA]-,30.0,test,COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2)cc1O +538606,COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2)cc1O,433.11402,[M+FA]-,20.0,test,COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2)cc1O +538607,COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2)cc1O,389.12309,[M+H]+,20.0,test,COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2)cc1O +538608,COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2)cc1O,389.12309,[M+H]+,20.0,test,COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2)cc1O +538609,COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2)cc1O,389.12309,[M+H]+,45.0,test,COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2)cc1O +538610,COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2)cc1O,389.12309,[M+H]+,60.0,test,COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2)cc1O +538611,COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2)cc1O,389.12309,[M+H]+,20.0,test,COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2)cc1O +538612,COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2)cc1O,389.12309,[M+H]+,20.0,test,COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2)cc1O +538613,COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2)cc1O,389.12309,[M+H]+,45.0,test,COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2)cc1O +538614,COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2)cc1O,389.12309,[M+H]+,60.0,test,COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2)cc1O +538615,COc1ccc(-c2oc3cc(OC)c(OC)c(O)c3c(=O)c2OC)cc1OC,389.12309,[M+H]+,20.0,test,COc1ccc(-c2oc3cc(OC)c(OC)c(O)c3c(=O)c2OC)cc1OC +538616,COc1ccc(-c2oc3cc(OC)c(OC)c(O)c3c(=O)c2OC)cc1OC,389.12309,[M+H]+,20.0,test,COc1ccc(-c2oc3cc(OC)c(OC)c(O)c3c(=O)c2OC)cc1OC +538617,COc1ccc(-c2oc3cc(OC)c(OC)c(O)c3c(=O)c2OC)cc1OC,389.12309,[M+H]+,45.0,test,COc1ccc(-c2oc3cc(OC)c(OC)c(O)c3c(=O)c2OC)cc1OC +538618,COc1ccc(-c2oc3cc(OC)c(OC)c(O)c3c(=O)c2OC)cc1OC,389.12309,[M+H]+,60.0,test,COc1ccc(-c2oc3cc(OC)c(OC)c(O)c3c(=O)c2OC)cc1OC +538619,COc1ccc(-c2oc3cc(OC)c(OC)c(O)c3c(=O)c2OC)cc1OC,389.12309,[M+H]+,20.0,test,COc1ccc(-c2oc3cc(OC)c(OC)c(O)c3c(=O)c2OC)cc1OC +538620,COc1ccc(-c2oc3cc(OC)c(OC)c(O)c3c(=O)c2OC)cc1OC,389.12309,[M+H]+,45.0,test,COc1ccc(-c2oc3cc(OC)c(OC)c(O)c3c(=O)c2OC)cc1OC +538621,COc1ccc(-c2oc3cc(OC)c(OC)c(O)c3c(=O)c2OC)cc1OC,389.12309,[M+H]+,60.0,test,COc1ccc(-c2oc3cc(OC)c(OC)c(O)c3c(=O)c2OC)cc1OC +538622,COc1ccc(-c2oc3cc(OC)c(OC)c(O)c3c(=O)c2OC)cc1OC,389.12309,[M+H]+,20.0,test,COc1ccc(-c2oc3cc(OC)c(OC)c(O)c3c(=O)c2OC)cc1OC +538623,O=C(NC1CCN(Cc2ccccc2)CC1)c1nnn(-c2ccc(Br)cc2)n1,441.1033,[M+H]+,20.0,test,O=C(NC1CCN(Cc2ccccc2)CC1)c1nnn(-c2ccc(Br)cc2)n1 +538624,O=C(NC1CCN(Cc2ccccc2)CC1)c1nnn(-c2ccc(Br)cc2)n1,441.1033,[M+H]+,20.0,test,O=C(NC1CCN(Cc2ccccc2)CC1)c1nnn(-c2ccc(Br)cc2)n1 +538625,O=C(NC1CCN(Cc2ccccc2)CC1)c1nnn(-c2ccc(Br)cc2)n1,441.1033,[M+H]+,60.0,test,O=C(NC1CCN(Cc2ccccc2)CC1)c1nnn(-c2ccc(Br)cc2)n1 +538626,O=C(NC1CCN(Cc2ccccc2)CC1)c1nnn(-c2ccc(Br)cc2)n1,441.1033,[M+H]+,30.0,test,O=C(NC1CCN(Cc2ccccc2)CC1)c1nnn(-c2ccc(Br)cc2)n1 +538627,O=C(NC1CCN(Cc2ccccc2)CC1)c1nnn(-c2ccc(Br)cc2)n1,441.1033,[M+H]+,20.0,test,O=C(NC1CCN(Cc2ccccc2)CC1)c1nnn(-c2ccc(Br)cc2)n1 +538628,O=C(NC1CCN(Cc2ccccc2)CC1)c1nnn(-c2ccc(Br)cc2)n1,441.1033,[M+H]+,60.0,test,O=C(NC1CCN(Cc2ccccc2)CC1)c1nnn(-c2ccc(Br)cc2)n1 +538629,O=C(NC1CCN(Cc2ccccc2)CC1)c1nnn(-c2ccc(Br)cc2)n1,441.1033,[M+H]+,30.0,test,O=C(NC1CCN(Cc2ccccc2)CC1)c1nnn(-c2ccc(Br)cc2)n1 +538630,O=C(NC1CCN(Cc2ccccc2)CC1)c1nnn(-c2ccc(Br)cc2)n1,441.1033,[M+H]+,20.0,test,O=C(NC1CCN(Cc2ccccc2)CC1)c1nnn(-c2ccc(Br)cc2)n1 +538631,Cn1nccc1[C@H]1CCCC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2ncncc2)cc1Cl,464.09649,[M-H]-,20.0,test,Cn1nccc1[C@H]1CCCC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl +538632,Cn1nccc1[C@H]1CCCC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2ncncc2)cc1Cl,464.09649,[M-H]-,20.0,test,Cn1nccc1[C@H]1CCCC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl +538633,Cn1nccc1[C@H]1CCCC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2ncncc2)cc1Cl,464.09649,[M-H]-,60.0,test,Cn1nccc1[C@H]1CCCC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl +538634,Cn1nccc1[C@H]1CCCC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2ncncc2)cc1Cl,464.09649,[M-H]-,15.0,test,Cn1nccc1[C@H]1CCCC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl +538635,Cn1nccc1[C@H]1CCCC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2ncncc2)cc1Cl,464.09649,[M-H]-,20.0,test,Cn1nccc1[C@H]1CCCC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl +538636,Cn1nccc1[C@H]1CCCC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2ncncc2)cc1Cl,464.09649,[M-H]-,60.0,test,Cn1nccc1[C@H]1CCCC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl +538637,Cn1nccc1[C@H]1CCCC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2ncncc2)cc1Cl,464.09649,[M-H]-,15.0,test,Cn1nccc1[C@H]1CCCC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl +538638,Cn1nccc1[C@H]1CCCC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2ncncc2)cc1Cl,464.09649,[M-H]-,20.0,test,Cn1nccc1[C@H]1CCCC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl +538639,Cn1nccc1[C@H]1CCCC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2ncncc2)cc1Cl,466.11104,[M+H]+,20.0,test,Cn1nccc1[C@H]1CCCC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl +538640,Cn1nccc1[C@H]1CCCC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2ncncc2)cc1Cl,466.11104,[M+H]+,20.0,test,Cn1nccc1[C@H]1CCCC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl +538641,Cn1nccc1[C@H]1CCCC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2ncncc2)cc1Cl,466.11104,[M+H]+,60.0,test,Cn1nccc1[C@H]1CCCC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl +538642,Cn1nccc1[C@H]1CCCC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2ncncc2)cc1Cl,466.11104,[M+H]+,30.0,test,Cn1nccc1[C@H]1CCCC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl +538643,Cn1nccc1[C@H]1CCCC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2ncncc2)cc1Cl,466.11104,[M+H]+,20.0,test,Cn1nccc1[C@H]1CCCC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl +538644,Cn1nccc1[C@H]1CCCC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2ncncc2)cc1Cl,466.11104,[M+H]+,60.0,test,Cn1nccc1[C@H]1CCCC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl +538645,Cn1nccc1[C@H]1CCCC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2ncncc2)cc1Cl,466.11104,[M+H]+,30.0,test,Cn1nccc1[C@H]1CCCC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl +538646,Cn1nccc1[C@H]1CCCC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2ncncc2)cc1Cl,466.11104,[M+H]+,20.0,test,Cn1nccc1[C@H]1CCCC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl +538647,OC1(c2ccc(Cl)cc2)CCN(Cc2c[nH]c3ccccc23)CC1,341.14152,[M+H]+,20.0,test,OC1(c2ccc(Cl)cc2)CCN(Cc2c[nH]c3ccccc23)CC1 +538648,OC1(c2ccc(Cl)cc2)CCN(Cc2c[nH]c3ccccc23)CC1,341.14152,[M+H]+,20.0,test,OC1(c2ccc(Cl)cc2)CCN(Cc2c[nH]c3ccccc23)CC1 +538649,OC1(c2ccc(Cl)cc2)CCN(Cc2c[nH]c3ccccc23)CC1,341.14152,[M+H]+,60.0,test,OC1(c2ccc(Cl)cc2)CCN(Cc2c[nH]c3ccccc23)CC1 +538650,OC1(c2ccc(Cl)cc2)CCN(Cc2c[nH]c3ccccc23)CC1,341.14152,[M+H]+,15.0,test,OC1(c2ccc(Cl)cc2)CCN(Cc2c[nH]c3ccccc23)CC1 +538651,OC1(c2ccc(Cl)cc2)CCN(Cc2c[nH]c3ccccc23)CC1,341.14152,[M+H]+,20.0,test,OC1(c2ccc(Cl)cc2)CCN(Cc2c[nH]c3ccccc23)CC1 +538652,OC1(c2ccc(Cl)cc2)CCN(Cc2c[nH]c3ccccc23)CC1,341.14152,[M+H]+,60.0,test,OC1(c2ccc(Cl)cc2)CCN(Cc2c[nH]c3ccccc23)CC1 +538653,OC1(c2ccc(Cl)cc2)CCN(Cc2c[nH]c3ccccc23)CC1,341.14152,[M+H]+,15.0,test,OC1(c2ccc(Cl)cc2)CCN(Cc2c[nH]c3ccccc23)CC1 +538654,OC1(c2ccc(Cl)cc2)CCN(Cc2c[nH]c3ccccc23)CC1,341.14152,[M+H]+,20.0,test,OC1(c2ccc(Cl)cc2)CCN(Cc2c[nH]c3ccccc23)CC1 +538655,CC(C)C(=O)NCC(c1ccccc1Cl)c1c[nH]c2ccccc12,339.12696,[M-H]-,20.0,test,CC(C)C(=O)NCC(c1ccccc1Cl)c1c[nH]c2ccccc12 +538656,CC(C)C(=O)NCC(c1ccccc1Cl)c1c[nH]c2ccccc12,339.12696,[M-H]-,20.0,test,CC(C)C(=O)NCC(c1ccccc1Cl)c1c[nH]c2ccccc12 +538657,CC(C)C(=O)NCC(c1ccccc1Cl)c1c[nH]c2ccccc12,339.12696,[M-H]-,60.0,test,CC(C)C(=O)NCC(c1ccccc1Cl)c1c[nH]c2ccccc12 +538658,CC(C)C(=O)NCC(c1ccccc1Cl)c1c[nH]c2ccccc12,339.12696,[M-H]-,30.0,test,CC(C)C(=O)NCC(c1ccccc1Cl)c1c[nH]c2ccccc12 +538659,CC(C)C(=O)NCC(c1ccccc1Cl)c1c[nH]c2ccccc12,339.12696,[M-H]-,20.0,test,CC(C)C(=O)NCC(c1ccccc1Cl)c1c[nH]c2ccccc12 +538660,CC(C)C(=O)NCC(c1ccccc1Cl)c1c[nH]c2ccccc12,341.14152,[M+H]+,20.0,test,CC(C)C(=O)NCC(c1ccccc1Cl)c1c[nH]c2ccccc12 +538661,CC(C)C(=O)NCC(c1ccccc1Cl)c1c[nH]c2ccccc12,341.14152,[M+H]+,20.0,test,CC(C)C(=O)NCC(c1ccccc1Cl)c1c[nH]c2ccccc12 +538662,CC(C)C(=O)NCC(c1ccccc1Cl)c1c[nH]c2ccccc12,341.14152,[M+H]+,60.0,test,CC(C)C(=O)NCC(c1ccccc1Cl)c1c[nH]c2ccccc12 +538663,CC(C)C(=O)NCC(c1ccccc1Cl)c1c[nH]c2ccccc12,341.14152,[M+H]+,15.0,test,CC(C)C(=O)NCC(c1ccccc1Cl)c1c[nH]c2ccccc12 +538664,CC(C)C(=O)NCC(c1ccccc1Cl)c1c[nH]c2ccccc12,341.14152,[M+H]+,20.0,test,CC(C)C(=O)NCC(c1ccccc1Cl)c1c[nH]c2ccccc12 +538665,CC(C)C(=O)NCC(c1ccccc1Cl)c1c[nH]c2ccccc12,339.12696,[M-H]-,20.0,test,CC(C)C(=O)NCC(c1ccccc1Cl)c1c[nH]c2ccccc12 +538666,CC(C)C(=O)NCC(c1ccccc1Cl)c1c[nH]c2ccccc12,339.12696,[M-H]-,20.0,test,CC(C)C(=O)NCC(c1ccccc1Cl)c1c[nH]c2ccccc12 +538667,CC(C)C(=O)NCC(c1ccccc1Cl)c1c[nH]c2ccccc12,339.12696,[M-H]-,60.0,test,CC(C)C(=O)NCC(c1ccccc1Cl)c1c[nH]c2ccccc12 +538668,CC(C)C(=O)NCC(c1ccccc1Cl)c1c[nH]c2ccccc12,339.12696,[M-H]-,30.0,test,CC(C)C(=O)NCC(c1ccccc1Cl)c1c[nH]c2ccccc12 +538669,CC(C)C(=O)NCC(c1ccccc1Cl)c1c[nH]c2ccccc12,339.12696,[M-H]-,20.0,test,CC(C)C(=O)NCC(c1ccccc1Cl)c1c[nH]c2ccccc12 +538670,CC(C)C(=O)NCC(c1ccccc1Cl)c1c[nH]c2ccccc12,339.12696,[M-H]-,20.0,test,CC(C)C(=O)NCC(c1ccccc1Cl)c1c[nH]c2ccccc12 +538671,CC(C)C(=O)NCC(c1ccccc1Cl)c1c[nH]c2ccccc12,339.12696,[M-H]-,30.0,test,CC(C)C(=O)NCC(c1ccccc1Cl)c1c[nH]c2ccccc12 +538672,CC(C)C(=O)NCC(c1ccccc1Cl)c1c[nH]c2ccccc12,339.12696,[M-H]-,60.0,test,CC(C)C(=O)NCC(c1ccccc1Cl)c1c[nH]c2ccccc12 +538673,CC(C)C(=O)NCC(c1ccccc1Cl)c1c[nH]c2ccccc12,385.13244,[M+FA]-,20.0,test,CC(C)C(=O)NCC(c1ccccc1Cl)c1c[nH]c2ccccc12 +538674,CC(C)C(=O)NCC(c1ccccc1Cl)c1c[nH]c2ccccc12,385.13244,[M+FA]-,20.0,test,CC(C)C(=O)NCC(c1ccccc1Cl)c1c[nH]c2ccccc12 +538675,CC(C)C(=O)NCC(c1ccccc1Cl)c1c[nH]c2ccccc12,385.13244,[M+FA]-,60.0,test,CC(C)C(=O)NCC(c1ccccc1Cl)c1c[nH]c2ccccc12 +538676,CC(C)C(=O)NCC(c1ccccc1Cl)c1c[nH]c2ccccc12,385.13244,[M+FA]-,15.0,test,CC(C)C(=O)NCC(c1ccccc1Cl)c1c[nH]c2ccccc12 +538677,CC(C)C(=O)NCC(c1ccccc1Cl)c1c[nH]c2ccccc12,385.13244,[M+FA]-,20.0,test,CC(C)C(=O)NCC(c1ccccc1Cl)c1c[nH]c2ccccc12 +538678,CC(C)C(=O)NCC(c1ccccc1Cl)c1c[nH]c2ccccc12,341.14152,[M+H]+,20.0,test,CC(C)C(=O)NCC(c1ccccc1Cl)c1c[nH]c2ccccc12 +538679,CC(C)C(=O)NCC(c1ccccc1Cl)c1c[nH]c2ccccc12,341.14152,[M+H]+,20.0,test,CC(C)C(=O)NCC(c1ccccc1Cl)c1c[nH]c2ccccc12 +538680,CC(C)C(=O)NCC(c1ccccc1Cl)c1c[nH]c2ccccc12,341.14152,[M+H]+,60.0,test,CC(C)C(=O)NCC(c1ccccc1Cl)c1c[nH]c2ccccc12 +538681,CC(C)C(=O)NCC(c1ccccc1Cl)c1c[nH]c2ccccc12,341.14152,[M+H]+,15.0,test,CC(C)C(=O)NCC(c1ccccc1Cl)c1c[nH]c2ccccc12 +538682,CC(C)C(=O)NCC(c1ccccc1Cl)c1c[nH]c2ccccc12,341.14152,[M+H]+,20.0,test,CC(C)C(=O)NCC(c1ccccc1Cl)c1c[nH]c2ccccc12 +538683,O=C(c1cccc(Cl)c1)N1CCC(N2CCc3ccccc32)CC1,341.14152,[M+H]+,20.0,test,O=C(c1cccc(Cl)c1)N1CCC(N2CCc3ccccc32)CC1 +538684,O=C(c1cccc(Cl)c1)N1CCC(N2CCc3ccccc32)CC1,341.14152,[M+H]+,20.0,test,O=C(c1cccc(Cl)c1)N1CCC(N2CCc3ccccc32)CC1 +538685,O=C(c1cccc(Cl)c1)N1CCC(N2CCc3ccccc32)CC1,341.14152,[M+H]+,60.0,test,O=C(c1cccc(Cl)c1)N1CCC(N2CCc3ccccc32)CC1 +538686,O=C(c1cccc(Cl)c1)N1CCC(N2CCc3ccccc32)CC1,341.14152,[M+H]+,30.0,test,O=C(c1cccc(Cl)c1)N1CCC(N2CCc3ccccc32)CC1 +538687,O=C(c1cccc(Cl)c1)N1CCC(N2CCc3ccccc32)CC1,341.14152,[M+H]+,20.0,test,O=C(c1cccc(Cl)c1)N1CCC(N2CCc3ccccc32)CC1 +538688,Cc1ccc(NC(=O)COc2ccc(Cl)cc2)cc1N1CCCCC1=O,371.11679,[M-H]-,20.0,test,Cc1ccc(NC(=O)COc2ccc(Cl)cc2)cc1N1CCCCC1=O +538689,Cc1ccc(NC(=O)COc2ccc(Cl)cc2)cc1N1CCCCC1=O,371.11679,[M-H]-,20.0,test,Cc1ccc(NC(=O)COc2ccc(Cl)cc2)cc1N1CCCCC1=O +538690,Cc1ccc(NC(=O)COc2ccc(Cl)cc2)cc1N1CCCCC1=O,371.11679,[M-H]-,60.0,test,Cc1ccc(NC(=O)COc2ccc(Cl)cc2)cc1N1CCCCC1=O +538691,Cc1ccc(NC(=O)COc2ccc(Cl)cc2)cc1N1CCCCC1=O,371.11679,[M-H]-,30.0,test,Cc1ccc(NC(=O)COc2ccc(Cl)cc2)cc1N1CCCCC1=O +538692,Cc1ccc(NC(=O)COc2ccc(Cl)cc2)cc1N1CCCCC1=O,371.11679,[M-H]-,20.0,test,Cc1ccc(NC(=O)COc2ccc(Cl)cc2)cc1N1CCCCC1=O +538693,Cc1ccc(NC(=O)COc2ccc(Cl)cc2)cc1N1CCCCC1=O,371.11679,[M-H]-,30.0,test,Cc1ccc(NC(=O)COc2ccc(Cl)cc2)cc1N1CCCCC1=O +538694,Cc1ccc(NC(=O)COc2ccc(Cl)cc2)cc1N1CCCCC1=O,371.11679,[M-H]-,60.0,test,Cc1ccc(NC(=O)COc2ccc(Cl)cc2)cc1N1CCCCC1=O +538695,Cc1ccc(NC(=O)COc2ccc(Cl)cc2)cc1N1CCCCC1=O,371.11679,[M-H]-,20.0,test,Cc1ccc(NC(=O)COc2ccc(Cl)cc2)cc1N1CCCCC1=O +538696,Cc1ccc(NC(=O)COc2ccc(Cl)cc2)cc1N1CCCCC1=O,417.12227,[M+FA]-,20.0,test,Cc1ccc(NC(=O)COc2ccc(Cl)cc2)cc1N1CCCCC1=O +538697,Cc1ccc(NC(=O)COc2ccc(Cl)cc2)cc1N1CCCCC1=O,417.12227,[M+FA]-,20.0,test,Cc1ccc(NC(=O)COc2ccc(Cl)cc2)cc1N1CCCCC1=O +538698,Cc1ccc(NC(=O)COc2ccc(Cl)cc2)cc1N1CCCCC1=O,417.12227,[M+FA]-,60.0,test,Cc1ccc(NC(=O)COc2ccc(Cl)cc2)cc1N1CCCCC1=O +538699,Cc1ccc(NC(=O)COc2ccc(Cl)cc2)cc1N1CCCCC1=O,417.12227,[M+FA]-,15.0,test,Cc1ccc(NC(=O)COc2ccc(Cl)cc2)cc1N1CCCCC1=O +538700,Cc1ccc(NC(=O)COc2ccc(Cl)cc2)cc1N1CCCCC1=O,417.12227,[M+FA]-,20.0,test,Cc1ccc(NC(=O)COc2ccc(Cl)cc2)cc1N1CCCCC1=O +538701,Cc1ccc(NC(=O)COc2ccc(Cl)cc2)cc1N1CCCCC1=O,373.13135,[M+H]+,20.0,test,Cc1ccc(NC(=O)COc2ccc(Cl)cc2)cc1N1CCCCC1=O +538702,Cc1ccc(NC(=O)COc2ccc(Cl)cc2)cc1N1CCCCC1=O,373.13135,[M+H]+,20.0,test,Cc1ccc(NC(=O)COc2ccc(Cl)cc2)cc1N1CCCCC1=O +538703,Cc1ccc(NC(=O)COc2ccc(Cl)cc2)cc1N1CCCCC1=O,373.13135,[M+H]+,45.0,test,Cc1ccc(NC(=O)COc2ccc(Cl)cc2)cc1N1CCCCC1=O +538704,Cc1ccc(NC(=O)COc2ccc(Cl)cc2)cc1N1CCCCC1=O,373.13135,[M+H]+,60.0,test,Cc1ccc(NC(=O)COc2ccc(Cl)cc2)cc1N1CCCCC1=O +538705,Cc1ccc(NC(=O)COc2ccc(Cl)cc2)cc1N1CCCCC1=O,373.13135,[M+H]+,20.0,test,Cc1ccc(NC(=O)COc2ccc(Cl)cc2)cc1N1CCCCC1=O +538706,Cc1ccc(NC(=O)COc2ccc(Cl)cc2)cc1N1CCCCC1=O,373.13135,[M+H]+,45.0,test,Cc1ccc(NC(=O)COc2ccc(Cl)cc2)cc1N1CCCCC1=O +538707,Cc1ccc(NC(=O)COc2ccc(Cl)cc2)cc1N1CCCCC1=O,373.13135,[M+H]+,60.0,test,Cc1ccc(NC(=O)COc2ccc(Cl)cc2)cc1N1CCCCC1=O +538708,Cc1ccc(NC(=O)COc2ccc(Cl)cc2)cc1N1CCCCC1=O,373.13135,[M+H]+,20.0,test,Cc1ccc(NC(=O)COc2ccc(Cl)cc2)cc1N1CCCCC1=O +538709,COc1ccc(Cl)cc1C(=O)Nc1ccc(C)c(N2CCCCC2=O)c1,373.13135,[M+H]+,20.0,test,COc1ccc(Cl)cc1C(=O)Nc1ccc(C)c(N2CCCCC2=O)c1 +538710,COc1ccc(Cl)cc1C(=O)Nc1ccc(C)c(N2CCCCC2=O)c1,373.13135,[M+H]+,20.0,test,COc1ccc(Cl)cc1C(=O)Nc1ccc(C)c(N2CCCCC2=O)c1 +538711,COc1ccc(Cl)cc1C(=O)Nc1ccc(C)c(N2CCCCC2=O)c1,373.13135,[M+H]+,45.0,test,COc1ccc(Cl)cc1C(=O)Nc1ccc(C)c(N2CCCCC2=O)c1 +538712,COc1ccc(Cl)cc1C(=O)Nc1ccc(C)c(N2CCCCC2=O)c1,373.13135,[M+H]+,60.0,test,COc1ccc(Cl)cc1C(=O)Nc1ccc(C)c(N2CCCCC2=O)c1 +538713,COc1ccc(Cl)cc1C(=O)Nc1ccc(C)c(N2CCCCC2=O)c1,373.13135,[M+H]+,20.0,test,COc1ccc(Cl)cc1C(=O)Nc1ccc(C)c(N2CCCCC2=O)c1 +538714,COc1ccc(Cl)cc1C(=O)Nc1ccc(C)c(N2CCCCC2=O)c1,373.13135,[M+H]+,45.0,test,COc1ccc(Cl)cc1C(=O)Nc1ccc(C)c(N2CCCCC2=O)c1 +538715,COc1ccc(Cl)cc1C(=O)Nc1ccc(C)c(N2CCCCC2=O)c1,373.13135,[M+H]+,60.0,test,COc1ccc(Cl)cc1C(=O)Nc1ccc(C)c(N2CCCCC2=O)c1 +538716,COc1ccc(Cl)cc1C(=O)Nc1ccc(C)c(N2CCCCC2=O)c1,373.13135,[M+H]+,20.0,test,COc1ccc(Cl)cc1C(=O)Nc1ccc(C)c(N2CCCCC2=O)c1 +538717,O=C(COc1ccc(Cl)cc1)N1CCN(Cc2cc3c(cc2)OCO3)CC1,389.12626,[M+H]+,20.0,test,O=C(COc1ccc(Cl)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 +538718,O=C(COc1ccc(Cl)cc1)N1CCN(Cc2cc3c(cc2)OCO3)CC1,389.12626,[M+H]+,20.0,test,O=C(COc1ccc(Cl)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 +538719,O=C(COc1ccc(Cl)cc1)N1CCN(Cc2cc3c(cc2)OCO3)CC1,389.12626,[M+H]+,60.0,test,O=C(COc1ccc(Cl)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 +538720,O=C(COc1ccc(Cl)cc1)N1CCN(Cc2cc3c(cc2)OCO3)CC1,389.12626,[M+H]+,15.0,test,O=C(COc1ccc(Cl)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 +538721,O=C(COc1ccc(Cl)cc1)N1CCN(Cc2cc3c(cc2)OCO3)CC1,389.12626,[M+H]+,20.0,test,O=C(COc1ccc(Cl)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 +538722,O=C(COc1ccc(Cl)cc1)N1CCN(Cc2cc3c(cc2)OCO3)CC1,389.12626,[M+H]+,60.0,test,O=C(COc1ccc(Cl)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 +538723,O=C(COc1ccc(Cl)cc1)N1CCN(Cc2cc3c(cc2)OCO3)CC1,389.12626,[M+H]+,15.0,test,O=C(COc1ccc(Cl)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 +538724,O=C(COc1ccc(Cl)cc1)N1CCN(Cc2cc3c(cc2)OCO3)CC1,389.12626,[M+H]+,20.0,test,O=C(COc1ccc(Cl)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 +538725,O=C(COc1ccc(Cl)cc1)N1CCN(Cc2cc3c(cc2)OCO3)CC1,389.12626,[M+H]+,20.0,test,O=C(COc1ccc(Cl)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 +538726,O=C(COc1ccc(Cl)cc1)N1CCN(Cc2cc3c(cc2)OCO3)CC1,389.12626,[M+H]+,20.0,test,O=C(COc1ccc(Cl)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 +538727,O=C(COc1ccc(Cl)cc1)N1CCN(Cc2cc3c(cc2)OCO3)CC1,389.12626,[M+H]+,60.0,test,O=C(COc1ccc(Cl)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 +538728,O=C(COc1ccc(Cl)cc1)N1CCN(Cc2cc3c(cc2)OCO3)CC1,389.12626,[M+H]+,15.0,test,O=C(COc1ccc(Cl)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 +538729,O=C(COc1ccc(Cl)cc1)N1CCN(Cc2cc3c(cc2)OCO3)CC1,389.12626,[M+H]+,20.0,test,O=C(COc1ccc(Cl)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 +538730,O=C(COc1ccc(Cl)cc1)N1CCN(Cc2cc3c(cc2)OCO3)CC1,389.12626,[M+H]+,60.0,test,O=C(COc1ccc(Cl)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 +538731,O=C(COc1ccc(Cl)cc1)N1CCN(Cc2cc3c(cc2)OCO3)CC1,389.12626,[M+H]+,15.0,test,O=C(COc1ccc(Cl)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 +538732,O=C(COc1ccc(Cl)cc1)N1CCN(Cc2cc3c(cc2)OCO3)CC1,389.12626,[M+H]+,20.0,test,O=C(COc1ccc(Cl)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 +538733,CCOc1ccc(CC(=O)NCC2CN(c3ccc(Cl)cc3)C(=O)O2)cc1,433.11719,[M+FA]-,20.0,test,CCOc1ccc(CC(=O)NCC2CN(c3ccc(Cl)cc3)C(=O)O2)cc1 +538734,CCOc1ccc(CC(=O)NCC2CN(c3ccc(Cl)cc3)C(=O)O2)cc1,433.11719,[M+FA]-,20.0,test,CCOc1ccc(CC(=O)NCC2CN(c3ccc(Cl)cc3)C(=O)O2)cc1 +538735,CCOc1ccc(CC(=O)NCC2CN(c3ccc(Cl)cc3)C(=O)O2)cc1,433.11719,[M+FA]-,60.0,test,CCOc1ccc(CC(=O)NCC2CN(c3ccc(Cl)cc3)C(=O)O2)cc1 +538736,CCOc1ccc(CC(=O)NCC2CN(c3ccc(Cl)cc3)C(=O)O2)cc1,433.11719,[M+FA]-,15.0,test,CCOc1ccc(CC(=O)NCC2CN(c3ccc(Cl)cc3)C(=O)O2)cc1 +538737,CCOc1ccc(CC(=O)NCC2CN(c3ccc(Cl)cc3)C(=O)O2)cc1,433.11719,[M+FA]-,20.0,test,CCOc1ccc(CC(=O)NCC2CN(c3ccc(Cl)cc3)C(=O)O2)cc1 +538738,CCOc1ccc(CC(=O)NCC2CN(c3ccc(Cl)cc3)C(=O)O2)cc1,433.11719,[M+FA]-,15.0,test,CCOc1ccc(CC(=O)NCC2CN(c3ccc(Cl)cc3)C(=O)O2)cc1 +538739,CCOc1ccc(CC(=O)NCC2CN(c3ccc(Cl)cc3)C(=O)O2)cc1,433.11719,[M+FA]-,60.0,test,CCOc1ccc(CC(=O)NCC2CN(c3ccc(Cl)cc3)C(=O)O2)cc1 +538740,CCOc1ccc(CC(=O)NCC2CN(c3ccc(Cl)cc3)C(=O)O2)cc1,433.11719,[M+FA]-,20.0,test,CCOc1ccc(CC(=O)NCC2CN(c3ccc(Cl)cc3)C(=O)O2)cc1 +538741,O=C(C1COc2ccccc2O1)N1CCC(COc2ccncc2Cl)CC1,389.12626,[M+H]+,20.0,test,O=C(C1COc2ccccc2O1)N1CCC(COc2ccncc2Cl)CC1 +538742,O=C(C1COc2ccccc2O1)N1CCC(COc2ccncc2Cl)CC1,389.12626,[M+H]+,20.0,test,O=C(C1COc2ccccc2O1)N1CCC(COc2ccncc2Cl)CC1 +538743,O=C(C1COc2ccccc2O1)N1CCC(COc2ccncc2Cl)CC1,389.12626,[M+H]+,60.0,test,O=C(C1COc2ccccc2O1)N1CCC(COc2ccncc2Cl)CC1 +538744,O=C(C1COc2ccccc2O1)N1CCC(COc2ccncc2Cl)CC1,389.12626,[M+H]+,15.0,test,O=C(C1COc2ccccc2O1)N1CCC(COc2ccncc2Cl)CC1 +538745,O=C(C1COc2ccccc2O1)N1CCC(COc2ccncc2Cl)CC1,389.12626,[M+H]+,20.0,test,O=C(C1COc2ccccc2O1)N1CCC(COc2ccncc2Cl)CC1 +538746,CCOc1ccc(CC(=O)NCC2CN(c3ccc(Cl)cc3)C(=O)O2)cc1,389.12626,[M+H]+,20.0,test,CCOc1ccc(CC(=O)NCC2CN(c3ccc(Cl)cc3)C(=O)O2)cc1 +538747,CCOc1ccc(CC(=O)NCC2CN(c3ccc(Cl)cc3)C(=O)O2)cc1,389.12626,[M+H]+,20.0,test,CCOc1ccc(CC(=O)NCC2CN(c3ccc(Cl)cc3)C(=O)O2)cc1 +538748,CCOc1ccc(CC(=O)NCC2CN(c3ccc(Cl)cc3)C(=O)O2)cc1,389.12626,[M+H]+,60.0,test,CCOc1ccc(CC(=O)NCC2CN(c3ccc(Cl)cc3)C(=O)O2)cc1 +538749,CCOc1ccc(CC(=O)NCC2CN(c3ccc(Cl)cc3)C(=O)O2)cc1,389.12626,[M+H]+,30.0,test,CCOc1ccc(CC(=O)NCC2CN(c3ccc(Cl)cc3)C(=O)O2)cc1 +538750,CCOc1ccc(CC(=O)NCC2CN(c3ccc(Cl)cc3)C(=O)O2)cc1,389.12626,[M+H]+,20.0,test,CCOc1ccc(CC(=O)NCC2CN(c3ccc(Cl)cc3)C(=O)O2)cc1 +538751,COc1ccc(Cl)cc1NC(=O)N1CCN(Cc2nc(-c3cccs3)cs2)CC1,449.08672,[M+H]+,20.0,test,COc1ccc(Cl)cc1NC(=O)N1CCN(Cc2nc(-c3cccs3)cs2)CC1 +538752,COc1ccc(Cl)cc1NC(=O)N1CCN(Cc2nc(-c3cccs3)cs2)CC1,449.08672,[M+H]+,20.0,test,COc1ccc(Cl)cc1NC(=O)N1CCN(Cc2nc(-c3cccs3)cs2)CC1 +538753,COc1ccc(Cl)cc1NC(=O)N1CCN(Cc2nc(-c3cccs3)cs2)CC1,449.08672,[M+H]+,60.0,test,COc1ccc(Cl)cc1NC(=O)N1CCN(Cc2nc(-c3cccs3)cs2)CC1 +538754,COc1ccc(Cl)cc1NC(=O)N1CCN(Cc2nc(-c3cccs3)cs2)CC1,449.08672,[M+H]+,15.0,test,COc1ccc(Cl)cc1NC(=O)N1CCN(Cc2nc(-c3cccs3)cs2)CC1 +538755,COc1ccc(Cl)cc1NC(=O)N1CCN(Cc2nc(-c3cccs3)cs2)CC1,449.08672,[M+H]+,20.0,test,COc1ccc(Cl)cc1NC(=O)N1CCN(Cc2nc(-c3cccs3)cs2)CC1 +538756,COc1c(S(=O)(=O)NC2(c3nc(-c4ccncc4)no3)CCCCC2)cc(Cl)cc1,447.08993,[M-H]-,20.0,test,COc1ccc(Cl)cc1S(=O)(=O)NC1(c2nc(-c3ccncc3)no2)CCCCC1 +538757,COc1c(S(=O)(=O)NC2(c3nc(-c4ccncc4)no3)CCCCC2)cc(Cl)cc1,447.08993,[M-H]-,20.0,test,COc1ccc(Cl)cc1S(=O)(=O)NC1(c2nc(-c3ccncc3)no2)CCCCC1 +538758,COc1c(S(=O)(=O)NC2(c3nc(-c4ccncc4)no3)CCCCC2)cc(Cl)cc1,447.08993,[M-H]-,60.0,test,COc1ccc(Cl)cc1S(=O)(=O)NC1(c2nc(-c3ccncc3)no2)CCCCC1 +538759,COc1c(S(=O)(=O)NC2(c3nc(-c4ccncc4)no3)CCCCC2)cc(Cl)cc1,447.08993,[M-H]-,30.0,test,COc1ccc(Cl)cc1S(=O)(=O)NC1(c2nc(-c3ccncc3)no2)CCCCC1 +538760,COc1c(S(=O)(=O)NC2(c3nc(-c4ccncc4)no3)CCCCC2)cc(Cl)cc1,447.08993,[M-H]-,20.0,test,COc1ccc(Cl)cc1S(=O)(=O)NC1(c2nc(-c3ccncc3)no2)CCCCC1 +538761,COc1c(S(=O)(=O)NC2(c3nc(-c4ccncc4)no3)CCCCC2)cc(Cl)cc1,449.10448,[M+H]+,20.0,test,COc1ccc(Cl)cc1S(=O)(=O)NC1(c2nc(-c3ccncc3)no2)CCCCC1 +538762,COc1c(S(=O)(=O)NC2(c3nc(-c4ccncc4)no3)CCCCC2)cc(Cl)cc1,449.10448,[M+H]+,20.0,test,COc1ccc(Cl)cc1S(=O)(=O)NC1(c2nc(-c3ccncc3)no2)CCCCC1 +538763,COc1c(S(=O)(=O)NC2(c3nc(-c4ccncc4)no3)CCCCC2)cc(Cl)cc1,449.10448,[M+H]+,60.0,test,COc1ccc(Cl)cc1S(=O)(=O)NC1(c2nc(-c3ccncc3)no2)CCCCC1 +538764,COc1c(S(=O)(=O)NC2(c3nc(-c4ccncc4)no3)CCCCC2)cc(Cl)cc1,449.10448,[M+H]+,20.0,test,COc1ccc(Cl)cc1S(=O)(=O)NC1(c2nc(-c3ccncc3)no2)CCCCC1 +538765,COc1c(S(=O)(=O)NC2(c3nc(-c4ccncc4)no3)CCCCC2)cc(Cl)cc1,449.10448,[M+H]+,45.0,test,COc1ccc(Cl)cc1S(=O)(=O)NC1(c2nc(-c3ccncc3)no2)CCCCC1 +538766,COc1ccc(-c2nnc(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3Cl)o2)cc1,449.10448,[M+H]+,20.0,test,COc1ccc(-c2nnc(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3Cl)o2)cc1 +538767,COc1ccc(-c2nnc(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3Cl)o2)cc1,449.10448,[M+H]+,20.0,test,COc1ccc(-c2nnc(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3Cl)o2)cc1 +538768,COc1ccc(-c2nnc(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3Cl)o2)cc1,449.10448,[M+H]+,45.0,test,COc1ccc(-c2nnc(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3Cl)o2)cc1 +538769,COc1ccc(-c2nnc(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3Cl)o2)cc1,449.10448,[M+H]+,60.0,test,COc1ccc(-c2nnc(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3Cl)o2)cc1 +538770,COc1ccc(-c2nnc(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3Cl)o2)cc1,449.10448,[M+H]+,20.0,test,COc1ccc(-c2nnc(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3Cl)o2)cc1 +538771,COc1ccc(-c2nnc(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3Cl)o2)cc1,449.10448,[M+H]+,45.0,test,COc1ccc(-c2nnc(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3Cl)o2)cc1 +538772,COc1ccc(-c2nnc(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3Cl)o2)cc1,449.10448,[M+H]+,60.0,test,COc1ccc(-c2nnc(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3Cl)o2)cc1 +538773,COc1ccc(-c2nnc(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3Cl)o2)cc1,449.10448,[M+H]+,20.0,test,COc1ccc(-c2nnc(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3Cl)o2)cc1 +538774,O=C(c1ccc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)N1CCCCCC1,425.11522,[M-H]-,20.0,test,O=C(c1ccc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)N1CCCCCC1 +538775,O=C(c1ccc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)N1CCCCCC1,425.11522,[M-H]-,20.0,test,O=C(c1ccc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)N1CCCCCC1 +538776,O=C(c1ccc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)N1CCCCCC1,425.11522,[M-H]-,75.0,test,O=C(c1ccc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)N1CCCCCC1 +538777,O=C(c1ccc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)N1CCCCCC1,425.11522,[M-H]-,60.0,test,O=C(c1ccc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)N1CCCCCC1 +538778,O=C(c1ccc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)N1CCCCCC1,425.11522,[M-H]-,20.0,test,O=C(c1ccc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)N1CCCCCC1 +538779,O=C(c1ccc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)N1CCCCCC1,427.12977,[M+H]+,20.0,test,O=C(c1ccc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)N1CCCCCC1 +538780,O=C(c1ccc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)N1CCCCCC1,427.12977,[M+H]+,20.0,test,O=C(c1ccc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)N1CCCCCC1 +538781,O=C(c1ccc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)N1CCCCCC1,427.12977,[M+H]+,45.0,test,O=C(c1ccc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)N1CCCCCC1 +538782,O=C(c1ccc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)N1CCCCCC1,427.12977,[M+H]+,60.0,test,O=C(c1ccc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)N1CCCCCC1 +538783,O=C(c1ccc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)N1CCCCCC1,427.12977,[M+H]+,20.0,test,O=C(c1ccc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)N1CCCCCC1 +538784,O=C(c1ccc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)N1CCCCCC1,427.12977,[M+H]+,45.0,test,O=C(c1ccc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)N1CCCCCC1 +538785,O=C(c1ccc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)N1CCCCCC1,427.12977,[M+H]+,60.0,test,O=C(c1ccc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)N1CCCCCC1 +538786,O=C(c1ccc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)N1CCCCCC1,427.12977,[M+H]+,20.0,test,O=C(c1ccc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)N1CCCCCC1 +538787,CCOc1ccc(N2CC(CNS(=O)(=O)c3ccccc3C(F)(F)F)CC2=O)cc1,441.11014,[M-H]-,20.0,test,CCOc1ccc(N2CC(CNS(=O)(=O)c3ccccc3C(F)(F)F)CC2=O)cc1 +538788,CCOc1ccc(N2CC(CNS(=O)(=O)c3ccccc3C(F)(F)F)CC2=O)cc1,441.11014,[M-H]-,20.0,test,CCOc1ccc(N2CC(CNS(=O)(=O)c3ccccc3C(F)(F)F)CC2=O)cc1 +538789,CCOc1ccc(N2CC(CNS(=O)(=O)c3ccccc3C(F)(F)F)CC2=O)cc1,441.11014,[M-H]-,45.0,test,CCOc1ccc(N2CC(CNS(=O)(=O)c3ccccc3C(F)(F)F)CC2=O)cc1 +538790,CCOc1ccc(N2CC(CNS(=O)(=O)c3ccccc3C(F)(F)F)CC2=O)cc1,441.11014,[M-H]-,60.0,test,CCOc1ccc(N2CC(CNS(=O)(=O)c3ccccc3C(F)(F)F)CC2=O)cc1 +538791,CCOc1ccc(N2CC(CNS(=O)(=O)c3ccccc3C(F)(F)F)CC2=O)cc1,441.11014,[M-H]-,20.0,test,CCOc1ccc(N2CC(CNS(=O)(=O)c3ccccc3C(F)(F)F)CC2=O)cc1 +538792,CCOc1ccc(N2CC(CNS(=O)(=O)c3ccccc3C(F)(F)F)CC2=O)cc1,441.11014,[M-H]-,45.0,test,CCOc1ccc(N2CC(CNS(=O)(=O)c3ccccc3C(F)(F)F)CC2=O)cc1 +538793,CCOc1ccc(N2CC(CNS(=O)(=O)c3ccccc3C(F)(F)F)CC2=O)cc1,441.11014,[M-H]-,60.0,test,CCOc1ccc(N2CC(CNS(=O)(=O)c3ccccc3C(F)(F)F)CC2=O)cc1 +538794,CCOc1ccc(N2CC(CNS(=O)(=O)c3ccccc3C(F)(F)F)CC2=O)cc1,441.11014,[M-H]-,20.0,test,CCOc1ccc(N2CC(CNS(=O)(=O)c3ccccc3C(F)(F)F)CC2=O)cc1 +538795,CCOc1ccc(N2CC(CNS(=O)(=O)c3ccccc3C(F)(F)F)CC2=O)cc1,477.08681,[M+Cl]-,20.0,test,CCOc1ccc(N2CC(CNS(=O)(=O)c3ccccc3C(F)(F)F)CC2=O)cc1 +538796,CCOc1ccc(N2CC(CNS(=O)(=O)c3ccccc3C(F)(F)F)CC2=O)cc1,477.08681,[M+Cl]-,20.0,test,CCOc1ccc(N2CC(CNS(=O)(=O)c3ccccc3C(F)(F)F)CC2=O)cc1 +538797,CCOc1ccc(N2CC(CNS(=O)(=O)c3ccccc3C(F)(F)F)CC2=O)cc1,477.08681,[M+Cl]-,60.0,test,CCOc1ccc(N2CC(CNS(=O)(=O)c3ccccc3C(F)(F)F)CC2=O)cc1 +538798,CCOc1ccc(N2CC(CNS(=O)(=O)c3ccccc3C(F)(F)F)CC2=O)cc1,477.08681,[M+Cl]-,15.0,test,CCOc1ccc(N2CC(CNS(=O)(=O)c3ccccc3C(F)(F)F)CC2=O)cc1 +538799,CCOc1ccc(N2CC(CNS(=O)(=O)c3ccccc3C(F)(F)F)CC2=O)cc1,477.08681,[M+Cl]-,20.0,test,CCOc1ccc(N2CC(CNS(=O)(=O)c3ccccc3C(F)(F)F)CC2=O)cc1 +538800,CCOc1ccc(N2CC(CNS(=O)(=O)c3ccccc3C(F)(F)F)CC2=O)cc1,443.12469,[M+H]+,20.0,test,CCOc1ccc(N2CC(CNS(=O)(=O)c3ccccc3C(F)(F)F)CC2=O)cc1 +538801,CCOc1ccc(N2CC(CNS(=O)(=O)c3ccccc3C(F)(F)F)CC2=O)cc1,443.12469,[M+H]+,20.0,test,CCOc1ccc(N2CC(CNS(=O)(=O)c3ccccc3C(F)(F)F)CC2=O)cc1 +538802,CCOc1ccc(N2CC(CNS(=O)(=O)c3ccccc3C(F)(F)F)CC2=O)cc1,443.12469,[M+H]+,45.0,test,CCOc1ccc(N2CC(CNS(=O)(=O)c3ccccc3C(F)(F)F)CC2=O)cc1 +538803,CCOc1ccc(N2CC(CNS(=O)(=O)c3ccccc3C(F)(F)F)CC2=O)cc1,443.12469,[M+H]+,60.0,test,CCOc1ccc(N2CC(CNS(=O)(=O)c3ccccc3C(F)(F)F)CC2=O)cc1 +538804,CCOc1ccc(N2CC(CNS(=O)(=O)c3ccccc3C(F)(F)F)CC2=O)cc1,443.12469,[M+H]+,20.0,test,CCOc1ccc(N2CC(CNS(=O)(=O)c3ccccc3C(F)(F)F)CC2=O)cc1 +538805,CCOc1ccc(N2CC(CNS(=O)(=O)c3ccccc3C(F)(F)F)CC2=O)cc1,443.12469,[M+H]+,60.0,test,CCOc1ccc(N2CC(CNS(=O)(=O)c3ccccc3C(F)(F)F)CC2=O)cc1 +538806,CCOc1ccc(N2CC(CNS(=O)(=O)c3ccccc3C(F)(F)F)CC2=O)cc1,443.12469,[M+H]+,45.0,test,CCOc1ccc(N2CC(CNS(=O)(=O)c3ccccc3C(F)(F)F)CC2=O)cc1 +538807,O=C(COc1ccccc1)N1CC2CN(S(=O)(=O)c3ccc(F)cc3)CC(C1)O2,421.1228,[M+H]+,20.0,test,O=C(COc1ccccc1)N1CC2CN(S(=O)(=O)c3ccc(F)cc3)CC(C1)O2 +538808,O=C(COc1ccccc1)N1CC2CN(S(=O)(=O)c3ccc(F)cc3)CC(C1)O2,421.1228,[M+H]+,20.0,test,O=C(COc1ccccc1)N1CC2CN(S(=O)(=O)c3ccc(F)cc3)CC(C1)O2 +538809,O=C(COc1ccccc1)N1CC2CN(S(=O)(=O)c3ccc(F)cc3)CC(C1)O2,421.1228,[M+H]+,45.0,test,O=C(COc1ccccc1)N1CC2CN(S(=O)(=O)c3ccc(F)cc3)CC(C1)O2 +538810,O=C(COc1ccccc1)N1CC2CN(S(=O)(=O)c3ccc(F)cc3)CC(C1)O2,421.1228,[M+H]+,60.0,test,O=C(COc1ccccc1)N1CC2CN(S(=O)(=O)c3ccc(F)cc3)CC(C1)O2 +538811,O=C(COc1ccccc1)N1CC2CN(S(=O)(=O)c3ccc(F)cc3)CC(C1)O2,421.1228,[M+H]+,20.0,test,O=C(COc1ccccc1)N1CC2CN(S(=O)(=O)c3ccc(F)cc3)CC(C1)O2 +538812,Cn1cccc1CN(Cc1cccs1)C(=O)CCc1ccccc1F,357.14314,[M+H]+,20.0,test,Cn1cccc1CN(Cc1cccs1)C(=O)CCc1ccccc1F +538813,Cn1cccc1CN(Cc1cccs1)C(=O)CCc1ccccc1F,357.14314,[M+H]+,20.0,test,Cn1cccc1CN(Cc1cccs1)C(=O)CCc1ccccc1F +538814,Cn1cccc1CN(Cc1cccs1)C(=O)CCc1ccccc1F,357.14314,[M+H]+,60.0,test,Cn1cccc1CN(Cc1cccs1)C(=O)CCc1ccccc1F +538815,Cn1cccc1CN(Cc1cccs1)C(=O)CCc1ccccc1F,357.14314,[M+H]+,15.0,test,Cn1cccc1CN(Cc1cccs1)C(=O)CCc1ccccc1F +538816,Cn1cccc1CN(Cc1cccs1)C(=O)CCc1ccccc1F,357.14314,[M+H]+,20.0,test,Cn1cccc1CN(Cc1cccs1)C(=O)CCc1ccccc1F +538817,O=C(Nc1ccccc1-c1nc2ccccc2[nH]1)C1CCCCC1,318.16119,[M-H]-,20.0,test,O=C(Nc1ccccc1-c1nc2ccccc2[nH]1)C1CCCCC1 +538818,O=C(Nc1ccccc1-c1nc2ccccc2[nH]1)C1CCCCC1,318.16119,[M-H]-,20.0,test,O=C(Nc1ccccc1-c1nc2ccccc2[nH]1)C1CCCCC1 +538819,O=C(Nc1ccccc1-c1nc2ccccc2[nH]1)C1CCCCC1,318.16119,[M-H]-,60.0,test,O=C(Nc1ccccc1-c1nc2ccccc2[nH]1)C1CCCCC1 +538820,O=C(Nc1ccccc1-c1nc2ccccc2[nH]1)C1CCCCC1,318.16119,[M-H]-,20.0,test,O=C(Nc1ccccc1-c1nc2ccccc2[nH]1)C1CCCCC1 +538821,O=C(Nc1ccccc1-c1nc2ccccc2[nH]1)C1CCCCC1,318.16119,[M-H]-,45.0,test,O=C(Nc1ccccc1-c1nc2ccccc2[nH]1)C1CCCCC1 +538822,O=C(Nc1ccccc1-c1nc2ccccc2[nH]1)C1CCCCC1,318.16119,[M-H]-,60.0,test,O=C(Nc1ccccc1-c1nc2ccccc2[nH]1)C1CCCCC1 +538823,O=C(Nc1ccccc1-c1nc2ccccc2[nH]1)C1CCCCC1,318.16119,[M-H]-,20.0,test,O=C(Nc1ccccc1-c1nc2ccccc2[nH]1)C1CCCCC1 +538824,O=C(Nc1ccccc1-c1nc2ccccc2[nH]1)C1CCCCC1,318.16119,[M-H]-,45.0,test,O=C(Nc1ccccc1-c1nc2ccccc2[nH]1)C1CCCCC1 +538825,O=C(Nc1ccccc1-c1nc2ccccc2[nH]1)C1CCCCC1,354.13786,[M+Cl]-,20.0,test,O=C(Nc1ccccc1-c1nc2ccccc2[nH]1)C1CCCCC1 +538826,O=C(Nc1ccccc1-c1nc2ccccc2[nH]1)C1CCCCC1,354.13786,[M+Cl]-,20.0,test,O=C(Nc1ccccc1-c1nc2ccccc2[nH]1)C1CCCCC1 +538827,O=C(Nc1ccccc1-c1nc2ccccc2[nH]1)C1CCCCC1,354.13786,[M+Cl]-,20.0,test,O=C(Nc1ccccc1-c1nc2ccccc2[nH]1)C1CCCCC1 +538828,Cc1ccc(C(C)N(C)C(=O)c2ccc(-n3ccnc3)cc2)cc1,320.17574,[M+H]+,20.0,test,Cc1ccc(C(C)N(C)C(=O)c2ccc(-n3ccnc3)cc2)cc1 +538829,Cc1ccc(C(C)N(C)C(=O)c2ccc(-n3ccnc3)cc2)cc1,320.17574,[M+H]+,20.0,test,Cc1ccc(C(C)N(C)C(=O)c2ccc(-n3ccnc3)cc2)cc1 +538830,Cc1ccc(C(C)N(C)C(=O)c2ccc(-n3ccnc3)cc2)cc1,320.17574,[M+H]+,60.0,test,Cc1ccc(C(C)N(C)C(=O)c2ccc(-n3ccnc3)cc2)cc1 +538831,Cc1ccc(C(C)N(C)C(=O)c2ccc(-n3ccnc3)cc2)cc1,320.17574,[M+H]+,20.0,test,Cc1ccc(C(C)N(C)C(=O)c2ccc(-n3ccnc3)cc2)cc1 +538832,Cc1ccc(C(C)N(C)C(=O)c2ccc(-n3ccnc3)cc2)cc1,320.17574,[M+H]+,45.0,test,Cc1ccc(C(C)N(C)C(=O)c2ccc(-n3ccnc3)cc2)cc1 +538833,Cc1ccc(C(C)N(C)C(=O)c2ccc(-n3ccnc3)cc2)cc1,320.17574,[M+H]+,60.0,test,Cc1ccc(C(C)N(C)C(=O)c2ccc(-n3ccnc3)cc2)cc1 +538834,Cc1ccc(C(C)N(C)C(=O)c2ccc(-n3ccnc3)cc2)cc1,320.17574,[M+H]+,20.0,test,Cc1ccc(C(C)N(C)C(=O)c2ccc(-n3ccnc3)cc2)cc1 +538835,Cc1ccc(C(C)N(C)C(=O)c2ccc(-n3ccnc3)cc2)cc1,320.17574,[M+H]+,45.0,test,Cc1ccc(C(C)N(C)C(=O)c2ccc(-n3ccnc3)cc2)cc1 +538836,O=C(Nc1ccccc1-c1nc2ccccc2[nH]1)C1CCCCC1,301.15735,[M-H2O]+,20.0,test,O=C(Nc1ccccc1-c1nc2ccccc2[nH]1)C1CCCCC1 +538837,O=C(Nc1ccccc1-c1nc2ccccc2[nH]1)C1CCCCC1,301.15735,[M-H2O]+,20.0,test,O=C(Nc1ccccc1-c1nc2ccccc2[nH]1)C1CCCCC1 +538838,O=C(Nc1ccccc1-c1nc2ccccc2[nH]1)C1CCCCC1,301.15735,[M-H2O]+,60.0,test,O=C(Nc1ccccc1-c1nc2ccccc2[nH]1)C1CCCCC1 +538839,O=C(Nc1ccccc1-c1nc2ccccc2[nH]1)C1CCCCC1,301.15735,[M-H2O]+,30.0,test,O=C(Nc1ccccc1-c1nc2ccccc2[nH]1)C1CCCCC1 +538840,O=C(Nc1ccccc1-c1nc2ccccc2[nH]1)C1CCCCC1,301.15735,[M-H2O]+,20.0,test,O=C(Nc1ccccc1-c1nc2ccccc2[nH]1)C1CCCCC1 +538841,O=C(Nc1ccccc1-c1nc2ccccc2[nH]1)C1CCCCC1,320.17574,[M+H]+,20.0,test,O=C(Nc1ccccc1-c1nc2ccccc2[nH]1)C1CCCCC1 +538842,O=C(Nc1ccccc1-c1nc2ccccc2[nH]1)C1CCCCC1,320.17574,[M+H]+,20.0,test,O=C(Nc1ccccc1-c1nc2ccccc2[nH]1)C1CCCCC1 +538843,O=C(Nc1ccccc1-c1nc2ccccc2[nH]1)C1CCCCC1,320.17574,[M+H]+,60.0,test,O=C(Nc1ccccc1-c1nc2ccccc2[nH]1)C1CCCCC1 +538844,O=C(Nc1ccccc1-c1nc2ccccc2[nH]1)C1CCCCC1,320.17574,[M+H]+,30.0,test,O=C(Nc1ccccc1-c1nc2ccccc2[nH]1)C1CCCCC1 +538845,O=C(Nc1ccccc1-c1nc2ccccc2[nH]1)C1CCCCC1,320.17574,[M+H]+,20.0,test,O=C(Nc1ccccc1-c1nc2ccccc2[nH]1)C1CCCCC1 +538846,O=C(Nc1ccccc1-c1nc2ccccc2[nH]1)C1CCCCC1,320.17574,[M+H]+,60.0,test,O=C(Nc1ccccc1-c1nc2ccccc2[nH]1)C1CCCCC1 +538847,O=C(Nc1ccccc1-c1nc2ccccc2[nH]1)C1CCCCC1,320.17574,[M+H]+,30.0,test,O=C(Nc1ccccc1-c1nc2ccccc2[nH]1)C1CCCCC1 +538848,O=C(Nc1ccccc1-c1nc2ccccc2[nH]1)C1CCCCC1,320.17574,[M+H]+,20.0,test,O=C(Nc1ccccc1-c1nc2ccccc2[nH]1)C1CCCCC1 +538849,Cc1nccn1CCC(C(N)=O)(c1ccccc1)c1ccccc1,320.17574,[M+H]+,20.0,test,Cc1nccn1CCC(C(N)=O)(c1ccccc1)c1ccccc1 +538850,Cc1nccn1CCC(C(N)=O)(c1ccccc1)c1ccccc1,320.17574,[M+H]+,20.0,test,Cc1nccn1CCC(C(N)=O)(c1ccccc1)c1ccccc1 +538851,Cc1nccn1CCC(C(N)=O)(c1ccccc1)c1ccccc1,320.17574,[M+H]+,60.0,test,Cc1nccn1CCC(C(N)=O)(c1ccccc1)c1ccccc1 +538852,Cc1nccn1CCC(C(N)=O)(c1ccccc1)c1ccccc1,320.17574,[M+H]+,15.0,test,Cc1nccn1CCC(C(N)=O)(c1ccccc1)c1ccccc1 +538853,Cc1nccn1CCC(C(N)=O)(c1ccccc1)c1ccccc1,320.17574,[M+H]+,20.0,test,Cc1nccn1CCC(C(N)=O)(c1ccccc1)c1ccccc1 +538854,Cc1nccn1CCC(C(N)=O)(c1ccccc1)c1ccccc1,320.17574,[M+H]+,60.0,test,Cc1nccn1CCC(C(N)=O)(c1ccccc1)c1ccccc1 +538855,Cc1nccn1CCC(C(N)=O)(c1ccccc1)c1ccccc1,320.17574,[M+H]+,15.0,test,Cc1nccn1CCC(C(N)=O)(c1ccccc1)c1ccccc1 +538856,Cc1nccn1CCC(C(N)=O)(c1ccccc1)c1ccccc1,320.17574,[M+H]+,20.0,test,Cc1nccn1CCC(C(N)=O)(c1ccccc1)c1ccccc1 +538857,Cc1nccn1CCC(C(N)=O)(c1ccccc1)c1ccccc1,320.17574,[M+H]+,20.0,test,Cc1nccn1CCC(C(N)=O)(c1ccccc1)c1ccccc1 +538858,Cc1nccn1CCC(C(N)=O)(c1ccccc1)c1ccccc1,320.17574,[M+H]+,20.0,test,Cc1nccn1CCC(C(N)=O)(c1ccccc1)c1ccccc1 +538859,Cc1nccn1CCC(C(N)=O)(c1ccccc1)c1ccccc1,320.17574,[M+H]+,15.0,test,Cc1nccn1CCC(C(N)=O)(c1ccccc1)c1ccccc1 +538860,Cc1nccn1CCC(C(N)=O)(c1ccccc1)c1ccccc1,320.17574,[M+H]+,60.0,test,Cc1nccn1CCC(C(N)=O)(c1ccccc1)c1ccccc1 +538861,Cc1nccn1CCC(C(N)=O)(c1ccccc1)c1ccccc1,320.17574,[M+H]+,30.0,test,Cc1nccn1CCC(C(N)=O)(c1ccccc1)c1ccccc1 +538862,Cc1nccn1CCC(C(N)=O)(c1ccccc1)c1ccccc1,320.17574,[M+H]+,20.0,test,Cc1nccn1CCC(C(N)=O)(c1ccccc1)c1ccccc1 +538863,Cc1nccn1CCC(C(N)=O)(c1ccccc1)c1ccccc1,320.17574,[M+H]+,60.0,test,Cc1nccn1CCC(C(N)=O)(c1ccccc1)c1ccccc1 +538864,Cc1nccn1CCC(C(N)=O)(c1ccccc1)c1ccccc1,320.17574,[M+H]+,20.0,test,Cc1nccn1CCC(C(N)=O)(c1ccccc1)c1ccccc1 +538865,CC1(C)CC(=O)C2=C(C1)Nc1ccccc1NC2c1ccccn1,318.16119,[M-H]-,30.0,test,CC1(C)CC(=O)C2=C(C1)Nc1ccccc1NC2c1ccccn1 +538866,CC1(C)CC(=O)C2=C(C1)Nc1ccccc1NC2c1ccccn1,318.16119,[M-H]-,30.0,test,CC1(C)CC(=O)C2=C(C1)Nc1ccccc1NC2c1ccccn1 +538867,CC1(C)CC(=O)C2=C(C1)Nc1ccccc1NC2c1ccccn1,318.16119,[M-H]-,20.0,test,CC1(C)CC(=O)C2=C(C1)Nc1ccccc1NC2c1ccccn1 +538868,CC1(C)CC(=O)C2=C(C1)Nc1ccccc1NC2c1ccccn1,318.16119,[M-H]-,60.0,test,CC1(C)CC(=O)C2=C(C1)Nc1ccccc1NC2c1ccccn1 +538869,CC1(C)CC(=O)C2=C(C1)Nc1ccccc1NC2c1ccccn1,318.16119,[M-H]-,30.0,test,CC1(C)CC(=O)C2=C(C1)Nc1ccccc1NC2c1ccccn1 +538870,CC1(C)CC(=O)C2=C(C1)Nc1ccccc1NC2c1ccccn1,354.13786,[M+Cl]-,20.0,test,CC1(C)CC(=O)C2=C(C1)Nc1ccccc1NC2c1ccccn1 +538871,CC1(C)CC(=O)C2=C(C1)Nc1ccccc1NC2c1ccccn1,354.13786,[M+Cl]-,20.0,test,CC1(C)CC(=O)C2=C(C1)Nc1ccccc1NC2c1ccccn1 +538872,CC1(C)CC(=O)C2=C(C1)Nc1ccccc1NC2c1ccccn1,354.13786,[M+Cl]-,60.0,test,CC1(C)CC(=O)C2=C(C1)Nc1ccccc1NC2c1ccccn1 +538873,CC1(C)CC(=O)C2=C(C1)Nc1ccccc1NC2c1ccccn1,354.13786,[M+Cl]-,20.0,test,CC1(C)CC(=O)C2=C(C1)Nc1ccccc1NC2c1ccccn1 +538874,CC1(C)CC(=O)C2=C(C1)Nc1ccccc1NC2c1ccccn1,320.17574,[M+H]+,20.0,test,CC1(C)CC(=O)C2=C(C1)Nc1ccccc1NC2c1ccccn1 +538875,CC1(C)CC(=O)C2=C(C1)Nc1ccccc1NC2c1ccccn1,320.17574,[M+H]+,20.0,test,CC1(C)CC(=O)C2=C(C1)Nc1ccccc1NC2c1ccccn1 +538876,CC1(C)CC(=O)C2=C(C1)Nc1ccccc1NC2c1ccccn1,320.17574,[M+H]+,60.0,test,CC1(C)CC(=O)C2=C(C1)Nc1ccccc1NC2c1ccccn1 +538877,CC1(C)CC(=O)C2=C(C1)Nc1ccccc1NC2c1ccccn1,320.17574,[M+H]+,15.0,test,CC1(C)CC(=O)C2=C(C1)Nc1ccccc1NC2c1ccccn1 +538878,CC1(C)CC(=O)C2=C(C1)Nc1ccccc1NC2c1ccccn1,320.17574,[M+H]+,20.0,test,CC1(C)CC(=O)C2=C(C1)Nc1ccccc1NC2c1ccccn1 +538879,O=C(Cc1cccc2ccccc12)NCc1c2CCCCn2nc1,320.17574,[M+H]+,20.0,test,O=C(Cc1cccc2ccccc12)NCc1cnn2c1CCCC2 +538880,O=C(Cc1cccc2ccccc12)NCc1c2CCCCn2nc1,320.17574,[M+H]+,20.0,test,O=C(Cc1cccc2ccccc12)NCc1cnn2c1CCCC2 +538881,O=C(Cc1cccc2ccccc12)NCc1c2CCCCn2nc1,320.17574,[M+H]+,60.0,test,O=C(Cc1cccc2ccccc12)NCc1cnn2c1CCCC2 +538882,O=C(Cc1cccc2ccccc12)NCc1c2CCCCn2nc1,320.17574,[M+H]+,30.0,test,O=C(Cc1cccc2ccccc12)NCc1cnn2c1CCCC2 +538883,O=C(Cc1cccc2ccccc12)NCc1c2CCCCn2nc1,320.17574,[M+H]+,20.0,test,O=C(Cc1cccc2ccccc12)NCc1cnn2c1CCCC2 +538884,COc1ccc(-c2nnc(N3CCCCC3)c3ccccc23)cc1,320.17574,[M+H]+,20.0,test,COc1ccc(-c2nnc(N3CCCCC3)c3ccccc23)cc1 +538885,COc1ccc(-c2nnc(N3CCCCC3)c3ccccc23)cc1,320.17574,[M+H]+,20.0,test,COc1ccc(-c2nnc(N3CCCCC3)c3ccccc23)cc1 +538886,COc1ccc(-c2nnc(N3CCCCC3)c3ccccc23)cc1,320.17574,[M+H]+,60.0,test,COc1ccc(-c2nnc(N3CCCCC3)c3ccccc23)cc1 +538887,COc1ccc(-c2nnc(N3CCCCC3)c3ccccc23)cc1,320.17574,[M+H]+,20.0,test,COc1ccc(-c2nnc(N3CCCCC3)c3ccccc23)cc1 +538888,COc1ccc(-c2nnc(N3CCCCC3)c3ccccc23)cc1,320.17574,[M+H]+,60.0,test,COc1ccc(-c2nnc(N3CCCCC3)c3ccccc23)cc1 +538889,CC1(C)CC(=O)C2=C(C1)Nc1ccccc1NC2c1ccccn1,318.16119,[M-H]-,20.0,test,CC1(C)CC(=O)C2=C(C1)Nc1ccccc1NC2c1ccccn1 +538890,CC1(C)CC(=O)C2=C(C1)Nc1ccccc1NC2c1ccccn1,318.16119,[M-H]-,20.0,test,CC1(C)CC(=O)C2=C(C1)Nc1ccccc1NC2c1ccccn1 +538891,CC1(C)CC(=O)C2=C(C1)Nc1ccccc1NC2c1ccccn1,318.16119,[M-H]-,45.0,test,CC1(C)CC(=O)C2=C(C1)Nc1ccccc1NC2c1ccccn1 +538892,CC1(C)CC(=O)C2=C(C1)Nc1ccccc1NC2c1ccccn1,318.16119,[M-H]-,60.0,test,CC1(C)CC(=O)C2=C(C1)Nc1ccccc1NC2c1ccccn1 +538893,CC1(C)CC(=O)C2=C(C1)Nc1ccccc1NC2c1ccccn1,318.16119,[M-H]-,20.0,test,CC1(C)CC(=O)C2=C(C1)Nc1ccccc1NC2c1ccccn1 +538894,O=C(NCCCn1ccnc1)C(c1ccccc1)c1ccccc1,318.16119,[M-H]-,20.0,test,O=C(NCCCn1ccnc1)C(c1ccccc1)c1ccccc1 +538895,O=C(NCCCn1ccnc1)C(c1ccccc1)c1ccccc1,318.16119,[M-H]-,20.0,test,O=C(NCCCn1ccnc1)C(c1ccccc1)c1ccccc1 +538896,O=C(NCCCn1ccnc1)C(c1ccccc1)c1ccccc1,318.16119,[M-H]-,60.0,test,O=C(NCCCn1ccnc1)C(c1ccccc1)c1ccccc1 +538897,O=C(NCCCn1ccnc1)C(c1ccccc1)c1ccccc1,318.16119,[M-H]-,30.0,test,O=C(NCCCn1ccnc1)C(c1ccccc1)c1ccccc1 +538898,O=C(NCCCn1ccnc1)C(c1ccccc1)c1ccccc1,318.16119,[M-H]-,20.0,test,O=C(NCCCn1ccnc1)C(c1ccccc1)c1ccccc1 +538899,O=C(NCCCn1ccnc1)C(c1ccccc1)c1ccccc1,354.13786,[M+Cl]-,15.0,test,O=C(NCCCn1ccnc1)C(c1ccccc1)c1ccccc1 +538900,O=C(NCCCn1ccnc1)C(c1ccccc1)c1ccccc1,354.13786,[M+Cl]-,15.0,test,O=C(NCCCn1ccnc1)C(c1ccccc1)c1ccccc1 +538901,O=C(NCCCn1ccnc1)C(c1ccccc1)c1ccccc1,364.16666,[M+FA]-,20.0,test,O=C(NCCCn1ccnc1)C(c1ccccc1)c1ccccc1 +538902,O=C(NCCCn1ccnc1)C(c1ccccc1)c1ccccc1,364.16666,[M+FA]-,20.0,test,O=C(NCCCn1ccnc1)C(c1ccccc1)c1ccccc1 +538903,O=C(NCCCn1ccnc1)C(c1ccccc1)c1ccccc1,364.16666,[M+FA]-,60.0,test,O=C(NCCCn1ccnc1)C(c1ccccc1)c1ccccc1 +538904,O=C(NCCCn1ccnc1)C(c1ccccc1)c1ccccc1,364.16666,[M+FA]-,15.0,test,O=C(NCCCn1ccnc1)C(c1ccccc1)c1ccccc1 +538905,O=C(NCCCn1ccnc1)C(c1ccccc1)c1ccccc1,364.16666,[M+FA]-,20.0,test,O=C(NCCCn1ccnc1)C(c1ccccc1)c1ccccc1 +538906,O=C(NCCCn1ccnc1)C(c1ccccc1)c1ccccc1,364.16666,[M+FA]-,20.0,test,O=C(NCCCn1ccnc1)C(c1ccccc1)c1ccccc1 +538907,O=C(NCCCn1ccnc1)C(c1ccccc1)c1ccccc1,364.16666,[M+FA]-,15.0,test,O=C(NCCCn1ccnc1)C(c1ccccc1)c1ccccc1 +538908,O=C(NCCCn1ccnc1)C(c1ccccc1)c1ccccc1,364.16666,[M+FA]-,60.0,test,O=C(NCCCn1ccnc1)C(c1ccccc1)c1ccccc1 +538909,Cc1[nH]c2ccccc2c1Cc1nc2ccccc2n1CC(C)O,318.16119,[M-H]-,20.0,test,Cc1[nH]c2ccccc2c1Cc1nc2ccccc2n1CC(C)O +538910,Cc1[nH]c2ccccc2c1Cc1nc2ccccc2n1CC(C)O,318.16119,[M-H]-,20.0,test,Cc1[nH]c2ccccc2c1Cc1nc2ccccc2n1CC(C)O +538911,Cc1[nH]c2ccccc2c1Cc1nc2ccccc2n1CC(C)O,318.16119,[M-H]-,60.0,test,Cc1[nH]c2ccccc2c1Cc1nc2ccccc2n1CC(C)O +538912,Cc1[nH]c2ccccc2c1Cc1nc2ccccc2n1CC(C)O,318.16119,[M-H]-,30.0,test,Cc1[nH]c2ccccc2c1Cc1nc2ccccc2n1CC(C)O +538913,Cc1[nH]c2ccccc2c1Cc1nc2ccccc2n1CC(C)O,318.16119,[M-H]-,20.0,test,Cc1[nH]c2ccccc2c1Cc1nc2ccccc2n1CC(C)O +538914,Cc1[nH]c2ccccc2c1Cc1nc2ccccc2n1CC(C)O,318.16119,[M-H]-,20.0,test,Cc1[nH]c2ccccc2c1Cc1nc2ccccc2n1CC(C)O +538915,Cc1[nH]c2ccccc2c1Cc1nc2ccccc2n1CC(C)O,318.16119,[M-H]-,30.0,test,Cc1[nH]c2ccccc2c1Cc1nc2ccccc2n1CC(C)O +538916,Cc1[nH]c2ccccc2c1Cc1nc2ccccc2n1CC(C)O,318.16119,[M-H]-,60.0,test,Cc1[nH]c2ccccc2c1Cc1nc2ccccc2n1CC(C)O +538917,Cc1[nH]c2ccccc2c1Cc1nc2ccccc2n1CC(C)O,364.16666,[M+FA]-,20.0,test,Cc1[nH]c2ccccc2c1Cc1nc2ccccc2n1CC(C)O +538918,Cc1[nH]c2ccccc2c1Cc1nc2ccccc2n1CC(C)O,364.16666,[M+FA]-,20.0,test,Cc1[nH]c2ccccc2c1Cc1nc2ccccc2n1CC(C)O +538919,Cc1[nH]c2ccccc2c1Cc1nc2ccccc2n1CC(C)O,364.16666,[M+FA]-,60.0,test,Cc1[nH]c2ccccc2c1Cc1nc2ccccc2n1CC(C)O +538920,Cc1[nH]c2ccccc2c1Cc1nc2ccccc2n1CC(C)O,364.16666,[M+FA]-,15.0,test,Cc1[nH]c2ccccc2c1Cc1nc2ccccc2n1CC(C)O +538921,Cc1[nH]c2ccccc2c1Cc1nc2ccccc2n1CC(C)O,364.16666,[M+FA]-,20.0,test,Cc1[nH]c2ccccc2c1Cc1nc2ccccc2n1CC(C)O +538922,O=C(Cc1ccccc1)N1CCC(c2nc3ccccc3[nH]2)CC1,318.16119,[M-H]-,20.0,test,O=C(Cc1ccccc1)N1CCC(c2nc3ccccc3[nH]2)CC1 +538923,O=C(Cc1ccccc1)N1CCC(c2nc3ccccc3[nH]2)CC1,318.16119,[M-H]-,20.0,test,O=C(Cc1ccccc1)N1CCC(c2nc3ccccc3[nH]2)CC1 +538924,O=C(Cc1ccccc1)N1CCC(c2nc3ccccc3[nH]2)CC1,318.16119,[M-H]-,60.0,test,O=C(Cc1ccccc1)N1CCC(c2nc3ccccc3[nH]2)CC1 +538925,O=C(Cc1ccccc1)N1CCC(c2nc3ccccc3[nH]2)CC1,318.16119,[M-H]-,30.0,test,O=C(Cc1ccccc1)N1CCC(c2nc3ccccc3[nH]2)CC1 +538926,O=C(Cc1ccccc1)N1CCC(c2nc3ccccc3[nH]2)CC1,318.16119,[M-H]-,20.0,test,O=C(Cc1ccccc1)N1CCC(c2nc3ccccc3[nH]2)CC1 +538927,O=C(Cc1ccccc1)N1CCC(c2nc3ccccc3[nH]2)CC1,318.16119,[M-H]-,30.0,test,O=C(Cc1ccccc1)N1CCC(c2nc3ccccc3[nH]2)CC1 +538928,O=C(Cc1ccccc1)N1CCC(c2nc3ccccc3[nH]2)CC1,318.16119,[M-H]-,20.0,test,O=C(Cc1ccccc1)N1CCC(c2nc3ccccc3[nH]2)CC1 +538929,O=C(Cc1ccccc1)N1CCC(c2nc3ccccc3[nH]2)CC1,318.16119,[M-H]-,60.0,test,O=C(Cc1ccccc1)N1CCC(c2nc3ccccc3[nH]2)CC1 +538930,O=C(Cc1ccccc1)N1CCC(c2nc3ccccc3[nH]2)CC1,354.13786,[M+Cl]-,20.0,test,O=C(Cc1ccccc1)N1CCC(c2nc3ccccc3[nH]2)CC1 +538931,O=C(Cc1ccccc1)N1CCC(c2nc3ccccc3[nH]2)CC1,354.13786,[M+Cl]-,20.0,test,O=C(Cc1ccccc1)N1CCC(c2nc3ccccc3[nH]2)CC1 +538932,O=C(Cc1ccccc1)N1CCC(c2nc3ccccc3[nH]2)CC1,354.13786,[M+Cl]-,15.0,test,O=C(Cc1ccccc1)N1CCC(c2nc3ccccc3[nH]2)CC1 +538933,O=C(Cc1ccccc1)N1CCC(c2nc3ccccc3[nH]2)CC1,354.13786,[M+Cl]-,20.0,test,O=C(Cc1ccccc1)N1CCC(c2nc3ccccc3[nH]2)CC1 +538934,O=C(Cc1ccccc1)N1CCC(c2nc3ccccc3[nH]2)CC1,364.16666,[M+FA]-,20.0,test,O=C(Cc1ccccc1)N1CCC(c2nc3ccccc3[nH]2)CC1 +538935,O=C(Cc1ccccc1)N1CCC(c2nc3ccccc3[nH]2)CC1,364.16666,[M+FA]-,20.0,test,O=C(Cc1ccccc1)N1CCC(c2nc3ccccc3[nH]2)CC1 +538936,O=C(Cc1ccccc1)N1CCC(c2nc3ccccc3[nH]2)CC1,364.16666,[M+FA]-,60.0,test,O=C(Cc1ccccc1)N1CCC(c2nc3ccccc3[nH]2)CC1 +538937,O=C(Cc1ccccc1)N1CCC(c2nc3ccccc3[nH]2)CC1,364.16666,[M+FA]-,15.0,test,O=C(Cc1ccccc1)N1CCC(c2nc3ccccc3[nH]2)CC1 +538938,O=C(Cc1ccccc1)N1CCC(c2nc3ccccc3[nH]2)CC1,364.16666,[M+FA]-,20.0,test,O=C(Cc1ccccc1)N1CCC(c2nc3ccccc3[nH]2)CC1 +538939,Cc1nc2ccccc2n1C1CN(Cc2ccc3c(c2)CCO3)C1,320.17574,[M+H]+,20.0,test,Cc1nc2ccccc2n1C1CN(Cc2ccc3c(c2)CCO3)C1 +538940,Cc1nc2ccccc2n1C1CN(Cc2ccc3c(c2)CCO3)C1,320.17574,[M+H]+,20.0,test,Cc1nc2ccccc2n1C1CN(Cc2ccc3c(c2)CCO3)C1 +538941,Cc1nc2ccccc2n1C1CN(Cc2ccc3c(c2)CCO3)C1,320.17574,[M+H]+,60.0,test,Cc1nc2ccccc2n1C1CN(Cc2ccc3c(c2)CCO3)C1 +538942,Cc1nc2ccccc2n1C1CN(Cc2ccc3c(c2)CCO3)C1,320.17574,[M+H]+,30.0,test,Cc1nc2ccccc2n1C1CN(Cc2ccc3c(c2)CCO3)C1 +538943,Cc1nc2ccccc2n1C1CN(Cc2ccc3c(c2)CCO3)C1,320.17574,[M+H]+,20.0,test,Cc1nc2ccccc2n1C1CN(Cc2ccc3c(c2)CCO3)C1 +538944,Cc1nc2ccccc2n1C1CN(Cc2ccc3c(c2)CCO3)C1,320.17574,[M+H]+,60.0,test,Cc1nc2ccccc2n1C1CN(Cc2ccc3c(c2)CCO3)C1 +538945,Cc1nc2ccccc2n1C1CN(Cc2ccc3c(c2)CCO3)C1,320.17574,[M+H]+,30.0,test,Cc1nc2ccccc2n1C1CN(Cc2ccc3c(c2)CCO3)C1 +538946,Cc1nc2ccccc2n1C1CN(Cc2ccc3c(c2)CCO3)C1,320.17574,[M+H]+,20.0,test,Cc1nc2ccccc2n1C1CN(Cc2ccc3c(c2)CCO3)C1 +538947,CC1(C)CC(=O)C2=C(C1)Nc1ccccc1NC2c1ccccn1,320.17574,[M+H]+,20.0,test,CC1(C)CC(=O)C2=C(C1)Nc1ccccc1NC2c1ccccn1 +538948,CC1(C)CC(=O)C2=C(C1)Nc1ccccc1NC2c1ccccn1,320.17574,[M+H]+,20.0,test,CC1(C)CC(=O)C2=C(C1)Nc1ccccc1NC2c1ccccn1 +538949,CC1(C)CC(=O)C2=C(C1)Nc1ccccc1NC2c1ccccn1,320.17574,[M+H]+,45.0,test,CC1(C)CC(=O)C2=C(C1)Nc1ccccc1NC2c1ccccn1 +538950,CC1(C)CC(=O)C2=C(C1)Nc1ccccc1NC2c1ccccn1,320.17574,[M+H]+,60.0,test,CC1(C)CC(=O)C2=C(C1)Nc1ccccc1NC2c1ccccn1 +538951,CC1(C)CC(=O)C2=C(C1)Nc1ccccc1NC2c1ccccn1,320.17574,[M+H]+,20.0,test,CC1(C)CC(=O)C2=C(C1)Nc1ccccc1NC2c1ccccn1 +538952,CC1(C)CC(=O)C2=C(C1)Nc1ccccc1NC2c1ccccn1,320.17574,[M+H]+,20.0,test,CC1(C)CC(=O)C2=C(C1)Nc1ccccc1NC2c1ccccn1 +538953,CC1(C)CC(=O)C2=C(C1)Nc1ccccc1NC2c1ccccn1,320.17574,[M+H]+,60.0,test,CC1(C)CC(=O)C2=C(C1)Nc1ccccc1NC2c1ccccn1 +538954,CC1(C)CC(=O)C2=C(C1)Nc1ccccc1NC2c1ccccn1,320.17574,[M+H]+,45.0,test,CC1(C)CC(=O)C2=C(C1)Nc1ccccc1NC2c1ccccn1 +538955,Cn1c(C2CC(=O)N(CCc3ccccc3)C2)nc2ccccc21,320.17574,[M+H]+,30.0,test,Cn1c(C2CC(=O)N(CCc3ccccc3)C2)nc2ccccc21 +538956,Cn1c(C2CC(=O)N(CCc3ccccc3)C2)nc2ccccc21,320.17574,[M+H]+,30.0,test,Cn1c(C2CC(=O)N(CCc3ccccc3)C2)nc2ccccc21 +538957,Cn1c(C2CC(=O)N(CCc3ccccc3)C2)nc2ccccc21,320.17574,[M+H]+,20.0,test,Cn1c(C2CC(=O)N(CCc3ccccc3)C2)nc2ccccc21 +538958,Cn1c(C2CC(=O)N(CCc3ccccc3)C2)nc2ccccc21,320.17574,[M+H]+,60.0,test,Cn1c(C2CC(=O)N(CCc3ccccc3)C2)nc2ccccc21 +538959,Cn1c(C2CC(=O)N(CCc3ccccc3)C2)nc2ccccc21,320.17574,[M+H]+,30.0,test,Cn1c(C2CC(=O)N(CCc3ccccc3)C2)nc2ccccc21 +538960,Cn1c(C2CC(=O)N(CCc3ccccc3)C2)nc2ccccc21,320.17574,[M+H]+,45.0,test,Cn1c(C2CC(=O)N(CCc3ccccc3)C2)nc2ccccc21 +538961,Cn1c(C2CC(=O)N(CCc3ccccc3)C2)nc2ccccc21,320.17574,[M+H]+,60.0,test,Cn1c(C2CC(=O)N(CCc3ccccc3)C2)nc2ccccc21 +538962,Cn1c(C2CC(=O)N(CCc3ccccc3)C2)nc2ccccc21,320.17574,[M+H]+,20.0,test,Cn1c(C2CC(=O)N(CCc3ccccc3)C2)nc2ccccc21 +538963,Cc1ccc(-c2cn(-c3ccccc3)nc2N2CCOCC2)cc1,320.17574,[M+H]+,20.0,test,Cc1ccc(-c2cn(-c3ccccc3)nc2N2CCOCC2)cc1 +538964,Cc1ccc(-c2cn(-c3ccccc3)nc2N2CCOCC2)cc1,320.17574,[M+H]+,20.0,test,Cc1ccc(-c2cn(-c3ccccc3)nc2N2CCOCC2)cc1 +538965,Cc1ccc(-c2cn(-c3ccccc3)nc2N2CCOCC2)cc1,320.17574,[M+H]+,45.0,test,Cc1ccc(-c2cn(-c3ccccc3)nc2N2CCOCC2)cc1 +538966,Cc1ccc(-c2cn(-c3ccccc3)nc2N2CCOCC2)cc1,320.17574,[M+H]+,60.0,test,Cc1ccc(-c2cn(-c3ccccc3)nc2N2CCOCC2)cc1 +538967,Cc1ccc(-c2cn(-c3ccccc3)nc2N2CCOCC2)cc1,320.17574,[M+H]+,20.0,test,Cc1ccc(-c2cn(-c3ccccc3)nc2N2CCOCC2)cc1 +538968,CCn1cc(NC(=O)N2CCCc3ccccc32)c2ccccc21,320.17574,[M+H]+,20.0,test,CCn1cc(NC(=O)N2CCCc3ccccc32)c2ccccc21 +538969,CCn1cc(NC(=O)N2CCCc3ccccc32)c2ccccc21,320.17574,[M+H]+,20.0,test,CCn1cc(NC(=O)N2CCCc3ccccc32)c2ccccc21 +538970,CCn1cc(NC(=O)N2CCCc3ccccc32)c2ccccc21,320.17574,[M+H]+,60.0,test,CCn1cc(NC(=O)N2CCCc3ccccc32)c2ccccc21 +538971,CCn1cc(NC(=O)N2CCCc3ccccc32)c2ccccc21,320.17574,[M+H]+,30.0,test,CCn1cc(NC(=O)N2CCCc3ccccc32)c2ccccc21 +538972,CCn1cc(NC(=O)N2CCCc3ccccc32)c2ccccc21,320.17574,[M+H]+,20.0,test,CCn1cc(NC(=O)N2CCCc3ccccc32)c2ccccc21 +538973,Cc1[nH]c2ccccc2c1Cc1nc2ccccc2n1CC(C)O,320.17574,[M+H]+,20.0,test,Cc1[nH]c2ccccc2c1Cc1nc2ccccc2n1CC(C)O +538974,Cc1[nH]c2ccccc2c1Cc1nc2ccccc2n1CC(C)O,320.17574,[M+H]+,20.0,test,Cc1[nH]c2ccccc2c1Cc1nc2ccccc2n1CC(C)O +538975,Cc1[nH]c2ccccc2c1Cc1nc2ccccc2n1CC(C)O,320.17574,[M+H]+,45.0,test,Cc1[nH]c2ccccc2c1Cc1nc2ccccc2n1CC(C)O +538976,Cc1[nH]c2ccccc2c1Cc1nc2ccccc2n1CC(C)O,320.17574,[M+H]+,60.0,test,Cc1[nH]c2ccccc2c1Cc1nc2ccccc2n1CC(C)O +538977,Cc1[nH]c2ccccc2c1Cc1nc2ccccc2n1CC(C)O,320.17574,[M+H]+,20.0,test,Cc1[nH]c2ccccc2c1Cc1nc2ccccc2n1CC(C)O +538978,Cc1[nH]c2ccccc2c1Cc1nc2ccccc2n1CC(C)O,320.17574,[M+H]+,45.0,test,Cc1[nH]c2ccccc2c1Cc1nc2ccccc2n1CC(C)O +538979,Cc1[nH]c2ccccc2c1Cc1nc2ccccc2n1CC(C)O,320.17574,[M+H]+,60.0,test,Cc1[nH]c2ccccc2c1Cc1nc2ccccc2n1CC(C)O +538980,Cc1[nH]c2ccccc2c1Cc1nc2ccccc2n1CC(C)O,320.17574,[M+H]+,20.0,test,Cc1[nH]c2ccccc2c1Cc1nc2ccccc2n1CC(C)O +538981,O=C(Cc1ccccc1)N1CCC(c2nc3ccccc3[nH]2)CC1,320.17574,[M+H]+,20.0,test,O=C(Cc1ccccc1)N1CCC(c2nc3ccccc3[nH]2)CC1 +538982,O=C(Cc1ccccc1)N1CCC(c2nc3ccccc3[nH]2)CC1,320.17574,[M+H]+,20.0,test,O=C(Cc1ccccc1)N1CCC(c2nc3ccccc3[nH]2)CC1 +538983,O=C(Cc1ccccc1)N1CCC(c2nc3ccccc3[nH]2)CC1,320.17574,[M+H]+,45.0,test,O=C(Cc1ccccc1)N1CCC(c2nc3ccccc3[nH]2)CC1 +538984,O=C(Cc1ccccc1)N1CCC(c2nc3ccccc3[nH]2)CC1,320.17574,[M+H]+,60.0,test,O=C(Cc1ccccc1)N1CCC(c2nc3ccccc3[nH]2)CC1 +538985,O=C(Cc1ccccc1)N1CCC(c2nc3ccccc3[nH]2)CC1,320.17574,[M+H]+,20.0,test,O=C(Cc1ccccc1)N1CCC(c2nc3ccccc3[nH]2)CC1 +538986,O=C(Cc1ccccc1)N1CCC(c2nc3ccccc3[nH]2)CC1,320.17574,[M+H]+,45.0,test,O=C(Cc1ccccc1)N1CCC(c2nc3ccccc3[nH]2)CC1 +538987,O=C(Cc1ccccc1)N1CCC(c2nc3ccccc3[nH]2)CC1,320.17574,[M+H]+,60.0,test,O=C(Cc1ccccc1)N1CCC(c2nc3ccccc3[nH]2)CC1 +538988,O=C(Cc1ccccc1)N1CCC(c2nc3ccccc3[nH]2)CC1,320.17574,[M+H]+,20.0,test,O=C(Cc1ccccc1)N1CCC(c2nc3ccccc3[nH]2)CC1 +538989,Cc1ccc(N(C)C(=O)c2cnn(-c3ccccc3)c2C)c(C)c1,320.17574,[M+H]+,45.0,test,Cc1ccc(N(C)C(=O)c2cnn(-c3ccccc3)c2C)c(C)c1 +538990,Cc1ccc(N(C)C(=O)c2cnn(-c3ccccc3)c2C)c(C)c1,320.17574,[M+H]+,45.0,test,Cc1ccc(N(C)C(=O)c2cnn(-c3ccccc3)c2C)c(C)c1 +538991,Cc1ccc(N(C)C(=O)c2cnn(-c3ccccc3)c2C)c(C)c1,320.17574,[M+H]+,45.0,test,Cc1ccc(N(C)C(=O)c2cnn(-c3ccccc3)c2C)c(C)c1 +538992,Cc1ccc(N(C)C(=O)c2cnn(-c3ccccc3)c2C)c(C)c1,320.17574,[M+H]+,20.0,test,Cc1ccc(N(C)C(=O)c2cnn(-c3ccccc3)c2C)c(C)c1 +538993,Cc1ccc(N(C)C(=O)c2cnn(-c3ccccc3)c2C)c(C)c1,320.17574,[M+H]+,60.0,test,Cc1ccc(N(C)C(=O)c2cnn(-c3ccccc3)c2C)c(C)c1 +538994,Cc1ccc(N(C)C(=O)c2cnn(-c3ccccc3)c2C)c(C)c1,320.17574,[M+H]+,60.0,test,Cc1ccc(N(C)C(=O)c2cnn(-c3ccccc3)c2C)c(C)c1 +538995,Cc1ccc(N(C)C(=O)c2cnn(-c3ccccc3)c2C)c(C)c1,320.17574,[M+H]+,45.0,test,Cc1ccc(N(C)C(=O)c2cnn(-c3ccccc3)c2C)c(C)c1 +538996,Cc1ccc(N(C)C(=O)c2cnn(-c3ccccc3)c2C)c(C)c1,320.17574,[M+H]+,20.0,test,Cc1ccc(N(C)C(=O)c2cnn(-c3ccccc3)c2C)c(C)c1 +538997,COc1ccc(-c2nnc(N3CCCCC3)c3ccccc23)cc1,320.17574,[M+H]+,20.0,test,COc1ccc(-c2nnc(N3CCCCC3)c3ccccc23)cc1 +538998,COc1ccc(-c2nnc(N3CCCCC3)c3ccccc23)cc1,320.17574,[M+H]+,20.0,test,COc1ccc(-c2nnc(N3CCCCC3)c3ccccc23)cc1 +538999,COc1ccc(-c2nnc(N3CCCCC3)c3ccccc23)cc1,320.17574,[M+H]+,60.0,test,COc1ccc(-c2nnc(N3CCCCC3)c3ccccc23)cc1 +539000,COc1ccc(-c2nnc(N3CCCCC3)c3ccccc23)cc1,320.17574,[M+H]+,20.0,test,COc1ccc(-c2nnc(N3CCCCC3)c3ccccc23)cc1 +539001,COc1ccc(-c2nnc(N3CCCCC3)c3ccccc23)cc1,320.17574,[M+H]+,60.0,test,COc1ccc(-c2nnc(N3CCCCC3)c3ccccc23)cc1 +539002,COc1ccc(-c2nnc(N3CCCCC3)c3ccccc23)cc1,320.17574,[M+H]+,20.0,test,COc1ccc(-c2nnc(N3CCCCC3)c3ccccc23)cc1 +539003,Cc1cc(C)c(NC(=O)Cn2ccc(-c3ccccc3)n2)c(C)c1,320.17574,[M+H]+,20.0,test,Cc1cc(C)c(NC(=O)Cn2ccc(-c3ccccc3)n2)c(C)c1 +539004,Cc1cc(C)c(NC(=O)Cn2ccc(-c3ccccc3)n2)c(C)c1,320.17574,[M+H]+,20.0,test,Cc1cc(C)c(NC(=O)Cn2ccc(-c3ccccc3)n2)c(C)c1 +539005,Cc1cc(C)c(NC(=O)Cn2ccc(-c3ccccc3)n2)c(C)c1,320.17574,[M+H]+,60.0,test,Cc1cc(C)c(NC(=O)Cn2ccc(-c3ccccc3)n2)c(C)c1 +539006,Cc1cc(C)c(NC(=O)Cn2ccc(-c3ccccc3)n2)c(C)c1,320.17574,[M+H]+,30.0,test,Cc1cc(C)c(NC(=O)Cn2ccc(-c3ccccc3)n2)c(C)c1 +539007,Cc1cc(C)c(NC(=O)Cn2ccc(-c3ccccc3)n2)c(C)c1,320.17574,[M+H]+,20.0,test,Cc1cc(C)c(NC(=O)Cn2ccc(-c3ccccc3)n2)c(C)c1 +539008,Cc1cc(C)c(NC(=O)Cn2ccc(-c3ccccc3)n2)c(C)c1,320.17574,[M+H]+,60.0,test,Cc1cc(C)c(NC(=O)Cn2ccc(-c3ccccc3)n2)c(C)c1 +539009,Cc1cc(C)c(NC(=O)Cn2ccc(-c3ccccc3)n2)c(C)c1,320.17574,[M+H]+,30.0,test,Cc1cc(C)c(NC(=O)Cn2ccc(-c3ccccc3)n2)c(C)c1 +539010,Cc1cc(C)c(NC(=O)Cn2ccc(-c3ccccc3)n2)c(C)c1,320.17574,[M+H]+,20.0,test,Cc1cc(C)c(NC(=O)Cn2ccc(-c3ccccc3)n2)c(C)c1 +539011,CCn1cc(CN(C)C(=O)c2ccc(-c3ccccc3)cc2)cn1,320.17574,[M+H]+,20.0,test,CCn1cc(CN(C)C(=O)c2ccc(-c3ccccc3)cc2)cn1 +539012,CCn1cc(CN(C)C(=O)c2ccc(-c3ccccc3)cc2)cn1,320.17574,[M+H]+,20.0,test,CCn1cc(CN(C)C(=O)c2ccc(-c3ccccc3)cc2)cn1 +539013,CCn1cc(CN(C)C(=O)c2ccc(-c3ccccc3)cc2)cn1,320.17574,[M+H]+,60.0,test,CCn1cc(CN(C)C(=O)c2ccc(-c3ccccc3)cc2)cn1 +539014,CCn1cc(CN(C)C(=O)c2ccc(-c3ccccc3)cc2)cn1,320.17574,[M+H]+,30.0,test,CCn1cc(CN(C)C(=O)c2ccc(-c3ccccc3)cc2)cn1 +539015,CCn1cc(CN(C)C(=O)c2ccc(-c3ccccc3)cc2)cn1,320.17574,[M+H]+,20.0,test,CCn1cc(CN(C)C(=O)c2ccc(-c3ccccc3)cc2)cn1 +539016,O=C(NNC1=NC2(CCCC2)Cc2ccccc21)c1ccccc1,320.17574,[M+H]+,20.0,test,O=C(NNC1=NC2(CCCC2)Cc2ccccc21)c1ccccc1 +539017,O=C(NNC1=NC2(CCCC2)Cc2ccccc21)c1ccccc1,320.17574,[M+H]+,20.0,test,O=C(NNC1=NC2(CCCC2)Cc2ccccc21)c1ccccc1 +539018,O=C(NNC1=NC2(CCCC2)Cc2ccccc21)c1ccccc1,320.17574,[M+H]+,45.0,test,O=C(NNC1=NC2(CCCC2)Cc2ccccc21)c1ccccc1 +539019,O=C(NNC1=NC2(CCCC2)Cc2ccccc21)c1ccccc1,320.17574,[M+H]+,60.0,test,O=C(NNC1=NC2(CCCC2)Cc2ccccc21)c1ccccc1 +539020,O=C(NNC1=NC2(CCCC2)Cc2ccccc21)c1ccccc1,320.17574,[M+H]+,20.0,test,O=C(NNC1=NC2(CCCC2)Cc2ccccc21)c1ccccc1 +539021,O=C(NNC1=NC2(CCCC2)Cc2ccccc21)c1ccccc1,320.17574,[M+H]+,45.0,test,O=C(NNC1=NC2(CCCC2)Cc2ccccc21)c1ccccc1 +539022,O=C(NNC1=NC2(CCCC2)Cc2ccccc21)c1ccccc1,320.17574,[M+H]+,20.0,test,O=C(NNC1=NC2(CCCC2)Cc2ccccc21)c1ccccc1 +539023,O=C(NNC1=NC2(CCCC2)Cc2ccccc21)c1ccccc1,320.17574,[M+H]+,60.0,test,O=C(NNC1=NC2(CCCC2)Cc2ccccc21)c1ccccc1 +539024,Cc1cc(C)n(-c2ccc(C(=O)NC(C)c3ccccc3)cc2)n1,320.17574,[M+H]+,20.0,test,Cc1cc(C)n(-c2ccc(C(=O)NC(C)c3ccccc3)cc2)n1 +539025,Cc1cc(C)n(-c2ccc(C(=O)NC(C)c3ccccc3)cc2)n1,320.17574,[M+H]+,20.0,test,Cc1cc(C)n(-c2ccc(C(=O)NC(C)c3ccccc3)cc2)n1 +539026,Cc1cc(C)n(-c2ccc(C(=O)NC(C)c3ccccc3)cc2)n1,320.17574,[M+H]+,45.0,test,Cc1cc(C)n(-c2ccc(C(=O)NC(C)c3ccccc3)cc2)n1 +539027,Cc1cc(C)n(-c2ccc(C(=O)NC(C)c3ccccc3)cc2)n1,320.17574,[M+H]+,60.0,test,Cc1cc(C)n(-c2ccc(C(=O)NC(C)c3ccccc3)cc2)n1 +539028,Cc1cc(C)n(-c2ccc(C(=O)NC(C)c3ccccc3)cc2)n1,320.17574,[M+H]+,20.0,test,Cc1cc(C)n(-c2ccc(C(=O)NC(C)c3ccccc3)cc2)n1 +539029,Cc1cc(C)n(-c2ccc(C(=O)NC(C)c3ccccc3)cc2)n1,320.17574,[M+H]+,60.0,test,Cc1cc(C)n(-c2ccc(C(=O)NC(C)c3ccccc3)cc2)n1 +539030,Cc1cc(C)n(-c2ccc(C(=O)NC(C)c3ccccc3)cc2)n1,320.17574,[M+H]+,20.0,test,Cc1cc(C)n(-c2ccc(C(=O)NC(C)c3ccccc3)cc2)n1 +539031,Cc1cc(C)n(-c2ccc(C(=O)NC(C)c3ccccc3)cc2)n1,320.17574,[M+H]+,45.0,test,Cc1cc(C)n(-c2ccc(C(=O)NC(C)c3ccccc3)cc2)n1 +539032,O=C(NCCCn1ccnc1)C(c1ccccc1)c1ccccc1,320.17574,[M+H]+,20.0,test,O=C(NCCCn1ccnc1)C(c1ccccc1)c1ccccc1 +539033,O=C(NCCCn1ccnc1)C(c1ccccc1)c1ccccc1,320.17574,[M+H]+,20.0,test,O=C(NCCCn1ccnc1)C(c1ccccc1)c1ccccc1 +539034,O=C(NCCCn1ccnc1)C(c1ccccc1)c1ccccc1,320.17574,[M+H]+,60.0,test,O=C(NCCCn1ccnc1)C(c1ccccc1)c1ccccc1 +539035,O=C(NCCCn1ccnc1)C(c1ccccc1)c1ccccc1,320.17574,[M+H]+,30.0,test,O=C(NCCCn1ccnc1)C(c1ccccc1)c1ccccc1 +539036,O=C(NCCCn1ccnc1)C(c1ccccc1)c1ccccc1,320.17574,[M+H]+,20.0,test,O=C(NCCCn1ccnc1)C(c1ccccc1)c1ccccc1 +539037,O=C(NCCCn1ccnc1)C(c1ccccc1)c1ccccc1,320.17574,[M+H]+,60.0,test,O=C(NCCCn1ccnc1)C(c1ccccc1)c1ccccc1 +539038,O=C(NCCCn1ccnc1)C(c1ccccc1)c1ccccc1,320.17574,[M+H]+,30.0,test,O=C(NCCCn1ccnc1)C(c1ccccc1)c1ccccc1 +539039,O=C(NCCCn1ccnc1)C(c1ccccc1)c1ccccc1,320.17574,[M+H]+,20.0,test,O=C(NCCCn1ccnc1)C(c1ccccc1)c1ccccc1 +539040,COc1ccc(C2CCN(C(=O)CCc3nc(-c4ncccn4)no3)C2)cc1,380.17172,[M+H]+,20.0,test,COc1ccc(C2CCN(C(=O)CCc3nc(-c4ncccn4)no3)C2)cc1 +539041,COc1ccc(C2CCN(C(=O)CCc3nc(-c4ncccn4)no3)C2)cc1,380.17172,[M+H]+,20.0,test,COc1ccc(C2CCN(C(=O)CCc3nc(-c4ncccn4)no3)C2)cc1 +539042,COc1ccc(C2CCN(C(=O)CCc3nc(-c4ncccn4)no3)C2)cc1,380.17172,[M+H]+,60.0,test,COc1ccc(C2CCN(C(=O)CCc3nc(-c4ncccn4)no3)C2)cc1 +539043,COc1ccc(C2CCN(C(=O)CCc3nc(-c4ncccn4)no3)C2)cc1,380.17172,[M+H]+,30.0,test,COc1ccc(C2CCN(C(=O)CCc3nc(-c4ncccn4)no3)C2)cc1 +539044,COc1ccc(C2CCN(C(=O)CCc3nc(-c4ncccn4)no3)C2)cc1,380.17172,[M+H]+,20.0,test,COc1ccc(C2CCN(C(=O)CCc3nc(-c4ncccn4)no3)C2)cc1 +539045,COc1ccc(C2CCN(C(=O)CCc3nc(-c4ncccn4)no3)C2)cc1,380.17172,[M+H]+,60.0,test,COc1ccc(C2CCN(C(=O)CCc3nc(-c4ncccn4)no3)C2)cc1 +539046,COc1ccc(C2CCN(C(=O)CCc3nc(-c4ncccn4)no3)C2)cc1,380.17172,[M+H]+,30.0,test,COc1ccc(C2CCN(C(=O)CCc3nc(-c4ncccn4)no3)C2)cc1 +539047,COc1ccc(C2CCN(C(=O)CCc3nc(-c4ncccn4)no3)C2)cc1,380.17172,[M+H]+,20.0,test,COc1ccc(C2CCN(C(=O)CCc3nc(-c4ncccn4)no3)C2)cc1 +539048,O=C(Cn1nc2CCCCCn2c1=O)Nc1c(Oc2ccccc2)ccnc1,380.17172,[M+H]+,20.0,test,O=C(Cn1nc2n(c1=O)CCCCC2)Nc1cnccc1Oc1ccccc1 +539049,O=C(Cn1nc2CCCCCn2c1=O)Nc1c(Oc2ccccc2)ccnc1,380.17172,[M+H]+,20.0,test,O=C(Cn1nc2n(c1=O)CCCCC2)Nc1cnccc1Oc1ccccc1 +539050,O=C(Cn1nc2CCCCCn2c1=O)Nc1c(Oc2ccccc2)ccnc1,380.17172,[M+H]+,60.0,test,O=C(Cn1nc2n(c1=O)CCCCC2)Nc1cnccc1Oc1ccccc1 +539051,O=C(Cn1nc2CCCCCn2c1=O)Nc1c(Oc2ccccc2)ccnc1,380.17172,[M+H]+,20.0,test,O=C(Cn1nc2n(c1=O)CCCCC2)Nc1cnccc1Oc1ccccc1 +539052,O=C(Cn1nc2CCCCCn2c1=O)Nc1c(Oc2ccccc2)ccnc1,380.17172,[M+H]+,45.0,test,O=C(Cn1nc2n(c1=O)CCCCC2)Nc1cnccc1Oc1ccccc1 +539053,O=C(Cn1nc2CCCCCn2c1=O)Nc1c(Oc2ccccc2)ccnc1,380.17172,[M+H]+,60.0,test,O=C(Cn1nc2n(c1=O)CCCCC2)Nc1cnccc1Oc1ccccc1 +539054,O=C(Cn1nc2CCCCCn2c1=O)Nc1c(Oc2ccccc2)ccnc1,380.17172,[M+H]+,20.0,test,O=C(Cn1nc2n(c1=O)CCCCC2)Nc1cnccc1Oc1ccccc1 +539055,O=C(Cn1nc2CCCCCn2c1=O)Nc1c(Oc2ccccc2)ccnc1,380.17172,[M+H]+,45.0,test,O=C(Cn1nc2n(c1=O)CCCCC2)Nc1cnccc1Oc1ccccc1 +539056,CC(C)N(Cc1ccccn1)C(=O)c1cc2c(nc1)n(C1CC1)c(=O)[nH]c2=O,380.17172,[M+H]+,20.0,test,CC(C)N(Cc1ccccn1)C(=O)c1cnc2c(c1)c(=O)[nH]c(=O)n2C1CC1 +539057,CC(C)N(Cc1ccccn1)C(=O)c1cc2c(nc1)n(C1CC1)c(=O)[nH]c2=O,380.17172,[M+H]+,20.0,test,CC(C)N(Cc1ccccn1)C(=O)c1cnc2c(c1)c(=O)[nH]c(=O)n2C1CC1 +539058,CC(C)N(Cc1ccccn1)C(=O)c1cc2c(nc1)n(C1CC1)c(=O)[nH]c2=O,380.17172,[M+H]+,60.0,test,CC(C)N(Cc1ccccn1)C(=O)c1cnc2c(c1)c(=O)[nH]c(=O)n2C1CC1 +539059,CC(C)N(Cc1ccccn1)C(=O)c1cc2c(nc1)n(C1CC1)c(=O)[nH]c2=O,380.17172,[M+H]+,30.0,test,CC(C)N(Cc1ccccn1)C(=O)c1cnc2c(c1)c(=O)[nH]c(=O)n2C1CC1 +539060,CC(C)N(Cc1ccccn1)C(=O)c1cc2c(nc1)n(C1CC1)c(=O)[nH]c2=O,380.17172,[M+H]+,20.0,test,CC(C)N(Cc1ccccn1)C(=O)c1cnc2c(c1)c(=O)[nH]c(=O)n2C1CC1 +539061,CC(C)N(Cc1ccccn1)C(=O)c1cc2c(nc1)n(C1CC1)c(=O)[nH]c2=O,380.17172,[M+H]+,60.0,test,CC(C)N(Cc1ccccn1)C(=O)c1cnc2c(c1)c(=O)[nH]c(=O)n2C1CC1 +539062,CC(C)N(Cc1ccccn1)C(=O)c1cc2c(nc1)n(C1CC1)c(=O)[nH]c2=O,380.17172,[M+H]+,30.0,test,CC(C)N(Cc1ccccn1)C(=O)c1cnc2c(c1)c(=O)[nH]c(=O)n2C1CC1 +539063,CC(C)N(Cc1ccccn1)C(=O)c1cc2c(nc1)n(C1CC1)c(=O)[nH]c2=O,380.17172,[M+H]+,20.0,test,CC(C)N(Cc1ccccn1)C(=O)c1cnc2c(c1)c(=O)[nH]c(=O)n2C1CC1 +539064,CNC(=O)NC(=O)Cn1c2c(CCC2)c(=O)n2nc(-c3cccc(C)c3)cc12,378.15716,[M-H]-,20.0,test,CNC(=O)NC(=O)Cn1c2c(c(=O)n3nc(-c4cccc(C)c4)cc13)CCC2 +539065,CNC(=O)NC(=O)Cn1c2c(CCC2)c(=O)n2nc(-c3cccc(C)c3)cc12,378.15716,[M-H]-,20.0,test,CNC(=O)NC(=O)Cn1c2c(c(=O)n3nc(-c4cccc(C)c4)cc13)CCC2 +539066,CNC(=O)NC(=O)Cn1c2c(CCC2)c(=O)n2nc(-c3cccc(C)c3)cc12,378.15716,[M-H]-,60.0,test,CNC(=O)NC(=O)Cn1c2c(c(=O)n3nc(-c4cccc(C)c4)cc13)CCC2 +539067,CNC(=O)NC(=O)Cn1c2c(CCC2)c(=O)n2nc(-c3cccc(C)c3)cc12,378.15716,[M-H]-,30.0,test,CNC(=O)NC(=O)Cn1c2c(c(=O)n3nc(-c4cccc(C)c4)cc13)CCC2 +539068,CNC(=O)NC(=O)Cn1c2c(CCC2)c(=O)n2nc(-c3cccc(C)c3)cc12,378.15716,[M-H]-,20.0,test,CNC(=O)NC(=O)Cn1c2c(c(=O)n3nc(-c4cccc(C)c4)cc13)CCC2 +539069,CNC(=O)NC(=O)Cn1c2c(CCC2)c(=O)n2nc(-c3cccc(C)c3)cc12,378.15716,[M-H]-,60.0,test,CNC(=O)NC(=O)Cn1c2c(c(=O)n3nc(-c4cccc(C)c4)cc13)CCC2 +539070,CNC(=O)NC(=O)Cn1c2c(CCC2)c(=O)n2nc(-c3cccc(C)c3)cc12,378.15716,[M-H]-,30.0,test,CNC(=O)NC(=O)Cn1c2c(c(=O)n3nc(-c4cccc(C)c4)cc13)CCC2 +539071,CNC(=O)NC(=O)Cn1c2c(CCC2)c(=O)n2nc(-c3cccc(C)c3)cc12,378.15716,[M-H]-,20.0,test,CNC(=O)NC(=O)Cn1c2c(c(=O)n3nc(-c4cccc(C)c4)cc13)CCC2 +539072,CNC(=O)NC(=O)Cn1c2c(CCC2)c(=O)n2nc(-c3cccc(C)c3)cc12,380.17172,[M+H]+,20.0,test,CNC(=O)NC(=O)Cn1c2c(c(=O)n3nc(-c4cccc(C)c4)cc13)CCC2 +539073,CNC(=O)NC(=O)Cn1c2c(CCC2)c(=O)n2nc(-c3cccc(C)c3)cc12,380.17172,[M+H]+,20.0,test,CNC(=O)NC(=O)Cn1c2c(c(=O)n3nc(-c4cccc(C)c4)cc13)CCC2 +539074,CNC(=O)NC(=O)Cn1c2c(CCC2)c(=O)n2nc(-c3cccc(C)c3)cc12,380.17172,[M+H]+,60.0,test,CNC(=O)NC(=O)Cn1c2c(c(=O)n3nc(-c4cccc(C)c4)cc13)CCC2 +539075,CNC(=O)NC(=O)Cn1c2c(CCC2)c(=O)n2nc(-c3cccc(C)c3)cc12,380.17172,[M+H]+,30.0,test,CNC(=O)NC(=O)Cn1c2c(c(=O)n3nc(-c4cccc(C)c4)cc13)CCC2 +539076,CNC(=O)NC(=O)Cn1c2c(CCC2)c(=O)n2nc(-c3cccc(C)c3)cc12,380.17172,[M+H]+,20.0,test,CNC(=O)NC(=O)Cn1c2c(c(=O)n3nc(-c4cccc(C)c4)cc13)CCC2 +539077,COc1cnc(OC2CCN(C(=O)c3cccc(-n4cccn4)c3)CC2)nc1,380.17172,[M+H]+,20.0,test,COc1cnc(OC2CCN(C(=O)c3cccc(-n4cccn4)c3)CC2)nc1 +539078,COc1cnc(OC2CCN(C(=O)c3cccc(-n4cccn4)c3)CC2)nc1,380.17172,[M+H]+,20.0,test,COc1cnc(OC2CCN(C(=O)c3cccc(-n4cccn4)c3)CC2)nc1 +539079,COc1cnc(OC2CCN(C(=O)c3cccc(-n4cccn4)c3)CC2)nc1,380.17172,[M+H]+,60.0,test,COc1cnc(OC2CCN(C(=O)c3cccc(-n4cccn4)c3)CC2)nc1 +539080,COc1cnc(OC2CCN(C(=O)c3cccc(-n4cccn4)c3)CC2)nc1,380.17172,[M+H]+,15.0,test,COc1cnc(OC2CCN(C(=O)c3cccc(-n4cccn4)c3)CC2)nc1 +539081,COc1cnc(OC2CCN(C(=O)c3cccc(-n4cccn4)c3)CC2)nc1,380.17172,[M+H]+,20.0,test,COc1cnc(OC2CCN(C(=O)c3cccc(-n4cccn4)c3)CC2)nc1 +539082,COc1cnc(OC2CCN(C(=O)c3cccc(-n4cccn4)c3)CC2)nc1,380.17172,[M+H]+,60.0,test,COc1cnc(OC2CCN(C(=O)c3cccc(-n4cccn4)c3)CC2)nc1 +539083,COc1cnc(OC2CCN(C(=O)c3cccc(-n4cccn4)c3)CC2)nc1,380.17172,[M+H]+,20.0,test,COc1cnc(OC2CCN(C(=O)c3cccc(-n4cccn4)c3)CC2)nc1 +539084,COc1cnc(OC2CCN(C(=O)c3cccc(-n4cccn4)c3)CC2)nc1,380.17172,[M+H]+,15.0,test,COc1cnc(OC2CCN(C(=O)c3cccc(-n4cccn4)c3)CC2)nc1 +539085,Nc1nc(=O)c2c([nH]cc2CCc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)[nH]1,428.15646,[M+H]+,20.0,test,Nc1nc(=O)c2c(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c[nH]c2[nH]1 +539086,Nc1nc(=O)c2c([nH]cc2CCc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)[nH]1,428.15646,[M+H]+,20.0,test,Nc1nc(=O)c2c(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c[nH]c2[nH]1 +539087,Nc1nc(=O)c2c([nH]cc2CCc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)[nH]1,428.15646,[M+H]+,60.0,test,Nc1nc(=O)c2c(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c[nH]c2[nH]1 +539088,Nc1nc(=O)c2c([nH]cc2CCc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)[nH]1,428.15646,[M+H]+,30.0,test,Nc1nc(=O)c2c(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c[nH]c2[nH]1 +539089,Nc1nc(=O)c2c([nH]cc2CCc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)[nH]1,428.15646,[M+H]+,20.0,test,Nc1nc(=O)c2c(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c[nH]c2[nH]1 +539090,Nc1nc(=O)c2c([nH]cc2CCc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)[nH]1,428.15646,[M+H]+,20.0,test,Nc1nc(=O)c2c(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c[nH]c2[nH]1 +539091,Nc1nc(=O)c2c([nH]cc2CCc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)[nH]1,428.15646,[M+H]+,20.0,test,Nc1nc(=O)c2c(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c[nH]c2[nH]1 +539092,Nc1nc(=O)c2c([nH]cc2CCc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)[nH]1,428.15646,[M+H]+,60.0,test,Nc1nc(=O)c2c(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c[nH]c2[nH]1 +539093,Nc1nc(=O)c2c([nH]cc2CCc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)[nH]1,428.15646,[M+H]+,30.0,test,Nc1nc(=O)c2c(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c[nH]c2[nH]1 +539094,Nc1nc(=O)c2c([nH]cc2CCc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)[nH]1,428.15646,[M+H]+,20.0,test,Nc1nc(=O)c2c(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c[nH]c2[nH]1 +539095,NC1=NC(=O)C2C(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)=CN=C2N1,428.15646,[M+H]+,20.0,test,NC1=NC(=O)C2C(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)=CN=C2N1 +539096,NC1=NC(=O)C2C(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)=CN=C2N1,428.15646,[M+H]+,20.0,test,NC1=NC(=O)C2C(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)=CN=C2N1 +539097,NC1=NC(=O)C2C(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)=CN=C2N1,428.15646,[M+H]+,60.0,test,NC1=NC(=O)C2C(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)=CN=C2N1 +539098,NC1=NC(=O)C2C(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)=CN=C2N1,428.15646,[M+H]+,30.0,test,NC1=NC(=O)C2C(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)=CN=C2N1 +539099,NC1=NC(=O)C2C(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)=CN=C2N1,428.15646,[M+H]+,20.0,test,NC1=NC(=O)C2C(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)=CN=C2N1 +539100,Nc1nc(=O)c2c([nH]cc2CCc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)[nH]1,426.14191,[M-H]-,20.0,test,Nc1nc(=O)c2c(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c[nH]c2[nH]1 +539101,Nc1nc(=O)c2c([nH]cc2CCc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)[nH]1,426.14191,[M-H]-,20.0,test,Nc1nc(=O)c2c(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c[nH]c2[nH]1 +539102,Nc1nc(=O)c2c([nH]cc2CCc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)[nH]1,426.14191,[M-H]-,60.0,test,Nc1nc(=O)c2c(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c[nH]c2[nH]1 +539103,Nc1nc(=O)c2c([nH]cc2CCc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)[nH]1,426.14191,[M-H]-,30.0,test,Nc1nc(=O)c2c(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c[nH]c2[nH]1 +539104,Nc1nc(=O)c2c([nH]cc2CCc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)[nH]1,426.14191,[M-H]-,20.0,test,Nc1nc(=O)c2c(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c[nH]c2[nH]1 +539105,Nc1nc(=O)c2c([nH]cc2CCc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)[nH]1,426.14191,[M-H]-,60.0,test,Nc1nc(=O)c2c(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c[nH]c2[nH]1 +539106,Nc1nc(=O)c2c([nH]cc2CCc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)[nH]1,426.14191,[M-H]-,30.0,test,Nc1nc(=O)c2c(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c[nH]c2[nH]1 +539107,Nc1nc(=O)c2c([nH]cc2CCc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)[nH]1,426.14191,[M-H]-,20.0,test,Nc1nc(=O)c2c(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c[nH]c2[nH]1 +539108,NC1=NC(=O)C2C(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)=CN=C2N1,426.14191,[M-H]-,20.0,test,NC1=NC(=O)C2C(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)=CN=C2N1 +539109,NC1=NC(=O)C2C(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)=CN=C2N1,426.14191,[M-H]-,20.0,test,NC1=NC(=O)C2C(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)=CN=C2N1 +539110,NC1=NC(=O)C2C(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)=CN=C2N1,426.14191,[M-H]-,60.0,test,NC1=NC(=O)C2C(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)=CN=C2N1 +539111,NC1=NC(=O)C2C(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)=CN=C2N1,426.14191,[M-H]-,30.0,test,NC1=NC(=O)C2C(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)=CN=C2N1 +539112,NC1=NC(=O)C2C(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)=CN=C2N1,426.14191,[M-H]-,20.0,test,NC1=NC(=O)C2C(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)=CN=C2N1 +539113,NC1=NC(=O)C2C(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)=CN=C2N1,428.15646,[M+H]+,30.0,test,NC1=NC(=O)C2C(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)=CN=C2N1 +539114,NC1=NC(=O)C2C(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)=CN=C2N1,428.15646,[M+H]+,30.0,test,NC1=NC(=O)C2C(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)=CN=C2N1 +539115,NC1=NC(=O)C2C(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)=CN=C2N1,428.15646,[M+H]+,20.0,test,NC1=NC(=O)C2C(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)=CN=C2N1 +539116,NC1=NC(=O)C2C(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)=CN=C2N1,428.15646,[M+H]+,60.0,test,NC1=NC(=O)C2C(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)=CN=C2N1 +539117,NC1=NC(=O)C2C(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)=CN=C2N1,428.15646,[M+H]+,30.0,test,NC1=NC(=O)C2C(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)=CN=C2N1 +539118,Nc1nc(=O)c2c([nH]cc2CCc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)[nH]1,428.15646,[M+H]+,30.0,test,Nc1nc(=O)c2c(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c[nH]c2[nH]1 +539119,Nc1nc(=O)c2c([nH]cc2CCc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)[nH]1,428.15646,[M+H]+,30.0,test,Nc1nc(=O)c2c(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c[nH]c2[nH]1 +539120,Nc1nc(=O)c2c([nH]cc2CCc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)[nH]1,428.15646,[M+H]+,60.0,test,Nc1nc(=O)c2c(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c[nH]c2[nH]1 +539121,Nc1nc(=O)c2c([nH]cc2CCc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)[nH]1,428.15646,[M+H]+,20.0,test,Nc1nc(=O)c2c(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c[nH]c2[nH]1 +539122,Nc1nc(=O)c2c([nH]cc2CCc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)[nH]1,428.15646,[M+H]+,30.0,test,Nc1nc(=O)c2c(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c[nH]c2[nH]1 +539123,Nc1nc(=O)c2c([nH]cc2CCc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)[nH]1,427.14863,[M]+,20.0,test,Nc1nc(=O)c2c(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c[nH]c2[nH]1 +539124,Nc1nc(=O)c2c([nH]cc2CCc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)[nH]1,427.14863,[M]+,20.0,test,Nc1nc(=O)c2c(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c[nH]c2[nH]1 +539125,Nc1nc(=O)c2c([nH]cc2CCc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)[nH]1,427.14863,[M]+,60.0,test,Nc1nc(=O)c2c(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c[nH]c2[nH]1 +539126,Nc1nc(=O)c2c([nH]cc2CCc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)[nH]1,427.14863,[M]+,30.0,test,Nc1nc(=O)c2c(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c[nH]c2[nH]1 +539127,Nc1nc(=O)c2c([nH]cc2CCc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)[nH]1,427.14863,[M]+,20.0,test,Nc1nc(=O)c2c(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c[nH]c2[nH]1 +539128,Nc1nc(=O)c2c([nH]cc2CCc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)[nH]1,428.15646,[M+H]+,20.0,test,Nc1nc(=O)c2c(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c[nH]c2[nH]1 +539129,Nc1nc(=O)c2c([nH]cc2CCc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)[nH]1,428.15646,[M+H]+,20.0,test,Nc1nc(=O)c2c(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c[nH]c2[nH]1 +539130,Nc1nc(=O)c2c([nH]cc2CCc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)[nH]1,428.15646,[M+H]+,60.0,test,Nc1nc(=O)c2c(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c[nH]c2[nH]1 +539131,Nc1nc(=O)c2c([nH]cc2CCc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)[nH]1,428.15646,[M+H]+,30.0,test,Nc1nc(=O)c2c(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c[nH]c2[nH]1 +539132,Nc1nc(=O)c2c([nH]cc2CCc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)[nH]1,428.15646,[M+H]+,20.0,test,Nc1nc(=O)c2c(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c[nH]c2[nH]1 +539133,Nc1nc(=O)c2c([nH]cc2CCc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)[nH]1,428.15646,[M+H]+,60.0,test,Nc1nc(=O)c2c(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c[nH]c2[nH]1 +539134,Nc1nc(=O)c2c([nH]cc2CCc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)[nH]1,428.15646,[M+H]+,30.0,test,Nc1nc(=O)c2c(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c[nH]c2[nH]1 +539135,Nc1nc(=O)c2c([nH]cc2CCc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)[nH]1,428.15646,[M+H]+,20.0,test,Nc1nc(=O)c2c(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c[nH]c2[nH]1 +539136,CCOc1c(C(=O)Nc2cc(C(F)(F)F)c(Cl)cc2)c(OCCN(C)C)ccc1,429.11983,[M-H]-,20.0,test,CCOc1cccc(OCCN(C)C)c1C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 +539137,CCOc1c(C(=O)Nc2cc(C(F)(F)F)c(Cl)cc2)c(OCCN(C)C)ccc1,429.11983,[M-H]-,20.0,test,CCOc1cccc(OCCN(C)C)c1C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 +539138,CCOc1c(C(=O)Nc2cc(C(F)(F)F)c(Cl)cc2)c(OCCN(C)C)ccc1,429.11983,[M-H]-,60.0,test,CCOc1cccc(OCCN(C)C)c1C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 +539139,CCOc1c(C(=O)Nc2cc(C(F)(F)F)c(Cl)cc2)c(OCCN(C)C)ccc1,429.11983,[M-H]-,30.0,test,CCOc1cccc(OCCN(C)C)c1C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 +539140,CCOc1c(C(=O)Nc2cc(C(F)(F)F)c(Cl)cc2)c(OCCN(C)C)ccc1,429.11983,[M-H]-,20.0,test,CCOc1cccc(OCCN(C)C)c1C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 +539141,CCOc1c(C(=O)Nc2cc(C(F)(F)F)c(Cl)cc2)c(OCCN(C)C)ccc1,429.11983,[M-H]-,60.0,test,CCOc1cccc(OCCN(C)C)c1C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 +539142,CCOc1c(C(=O)Nc2cc(C(F)(F)F)c(Cl)cc2)c(OCCN(C)C)ccc1,429.11983,[M-H]-,30.0,test,CCOc1cccc(OCCN(C)C)c1C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 +539143,CCOc1c(C(=O)Nc2cc(C(F)(F)F)c(Cl)cc2)c(OCCN(C)C)ccc1,429.11983,[M-H]-,20.0,test,CCOc1cccc(OCCN(C)C)c1C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 +539144,CCOc1c(C(=O)Nc2cc(C(F)(F)F)c(Cl)cc2)c(OCCN(C)C)ccc1,465.09651,[M+Cl]-,20.0,test,CCOc1cccc(OCCN(C)C)c1C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 +539145,CCOc1c(C(=O)Nc2cc(C(F)(F)F)c(Cl)cc2)c(OCCN(C)C)ccc1,465.09651,[M+Cl]-,20.0,test,CCOc1cccc(OCCN(C)C)c1C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 +539146,CCOc1c(C(=O)Nc2cc(C(F)(F)F)c(Cl)cc2)c(OCCN(C)C)ccc1,465.09651,[M+Cl]-,60.0,test,CCOc1cccc(OCCN(C)C)c1C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 +539147,CCOc1c(C(=O)Nc2cc(C(F)(F)F)c(Cl)cc2)c(OCCN(C)C)ccc1,465.09651,[M+Cl]-,15.0,test,CCOc1cccc(OCCN(C)C)c1C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 +539148,CCOc1c(C(=O)Nc2cc(C(F)(F)F)c(Cl)cc2)c(OCCN(C)C)ccc1,465.09651,[M+Cl]-,20.0,test,CCOc1cccc(OCCN(C)C)c1C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 +539149,CCOc1c(C(=O)Nc2cc(C(F)(F)F)c(Cl)cc2)c(OCCN(C)C)ccc1,431.13438,[M+H]+,20.0,test,CCOc1cccc(OCCN(C)C)c1C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 +539150,CCOc1c(C(=O)Nc2cc(C(F)(F)F)c(Cl)cc2)c(OCCN(C)C)ccc1,431.13438,[M+H]+,20.0,test,CCOc1cccc(OCCN(C)C)c1C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 +539151,CCOc1c(C(=O)Nc2cc(C(F)(F)F)c(Cl)cc2)c(OCCN(C)C)ccc1,431.13438,[M+H]+,60.0,test,CCOc1cccc(OCCN(C)C)c1C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 +539152,CCOc1c(C(=O)Nc2cc(C(F)(F)F)c(Cl)cc2)c(OCCN(C)C)ccc1,431.13438,[M+H]+,30.0,test,CCOc1cccc(OCCN(C)C)c1C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 +539153,CCOc1c(C(=O)Nc2cc(C(F)(F)F)c(Cl)cc2)c(OCCN(C)C)ccc1,431.13438,[M+H]+,20.0,test,CCOc1cccc(OCCN(C)C)c1C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 +539154,CCOc1c(C(=O)Nc2cc(C(F)(F)F)c(Cl)cc2)c(OCCN(C)C)ccc1,431.13438,[M+H]+,60.0,test,CCOc1cccc(OCCN(C)C)c1C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 +539155,CCOc1c(C(=O)Nc2cc(C(F)(F)F)c(Cl)cc2)c(OCCN(C)C)ccc1,431.13438,[M+H]+,30.0,test,CCOc1cccc(OCCN(C)C)c1C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 +539156,CCOc1c(C(=O)Nc2cc(C(F)(F)F)c(Cl)cc2)c(OCCN(C)C)ccc1,431.13438,[M+H]+,20.0,test,CCOc1cccc(OCCN(C)C)c1C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 +539157,CCOC(=O)c1cc(S(=O)(=O)N2CCCC2C(=O)Nc2cccc(C(F)(F)F)c2)cn1C,472.11595,[M-H]-,20.0,test,CCOC(=O)c1cc(S(=O)(=O)N2CCCC2C(=O)Nc2cccc(C(F)(F)F)c2)cn1C +539158,CCOC(=O)c1cc(S(=O)(=O)N2CCCC2C(=O)Nc2cccc(C(F)(F)F)c2)cn1C,472.11595,[M-H]-,20.0,test,CCOC(=O)c1cc(S(=O)(=O)N2CCCC2C(=O)Nc2cccc(C(F)(F)F)c2)cn1C +539159,CCOC(=O)c1cc(S(=O)(=O)N2CCCC2C(=O)Nc2cccc(C(F)(F)F)c2)cn1C,472.11595,[M-H]-,45.0,test,CCOC(=O)c1cc(S(=O)(=O)N2CCCC2C(=O)Nc2cccc(C(F)(F)F)c2)cn1C +539160,CCOC(=O)c1cc(S(=O)(=O)N2CCCC2C(=O)Nc2cccc(C(F)(F)F)c2)cn1C,472.11595,[M-H]-,60.0,test,CCOC(=O)c1cc(S(=O)(=O)N2CCCC2C(=O)Nc2cccc(C(F)(F)F)c2)cn1C +539161,CCOC(=O)c1cc(S(=O)(=O)N2CCCC2C(=O)Nc2cccc(C(F)(F)F)c2)cn1C,472.11595,[M-H]-,20.0,test,CCOC(=O)c1cc(S(=O)(=O)N2CCCC2C(=O)Nc2cccc(C(F)(F)F)c2)cn1C +539162,CCOC(=O)c1cc(S(=O)(=O)N2CCCC2C(=O)Nc2cccc(C(F)(F)F)c2)cn1C,508.09263,[M+Cl]-,20.0,test,CCOC(=O)c1cc(S(=O)(=O)N2CCCC2C(=O)Nc2cccc(C(F)(F)F)c2)cn1C +539163,CCOC(=O)c1cc(S(=O)(=O)N2CCCC2C(=O)Nc2cccc(C(F)(F)F)c2)cn1C,508.09263,[M+Cl]-,20.0,test,CCOC(=O)c1cc(S(=O)(=O)N2CCCC2C(=O)Nc2cccc(C(F)(F)F)c2)cn1C +539164,CCOC(=O)c1cc(S(=O)(=O)N2CCCC2C(=O)Nc2cccc(C(F)(F)F)c2)cn1C,508.09263,[M+Cl]-,60.0,test,CCOC(=O)c1cc(S(=O)(=O)N2CCCC2C(=O)Nc2cccc(C(F)(F)F)c2)cn1C +539165,CCOC(=O)c1cc(S(=O)(=O)N2CCCC2C(=O)Nc2cccc(C(F)(F)F)c2)cn1C,508.09263,[M+Cl]-,15.0,test,CCOC(=O)c1cc(S(=O)(=O)N2CCCC2C(=O)Nc2cccc(C(F)(F)F)c2)cn1C +539166,CCOC(=O)c1cc(S(=O)(=O)N2CCCC2C(=O)Nc2cccc(C(F)(F)F)c2)cn1C,508.09263,[M+Cl]-,20.0,test,CCOC(=O)c1cc(S(=O)(=O)N2CCCC2C(=O)Nc2cccc(C(F)(F)F)c2)cn1C +539167,CCOC(=O)c1cc(S(=O)(=O)N2CCCC2C(=O)Nc2cccc(C(F)(F)F)c2)cn1C,518.12143,[M+FA]-,20.0,test,CCOC(=O)c1cc(S(=O)(=O)N2CCCC2C(=O)Nc2cccc(C(F)(F)F)c2)cn1C +539168,CCOC(=O)c1cc(S(=O)(=O)N2CCCC2C(=O)Nc2cccc(C(F)(F)F)c2)cn1C,518.12143,[M+FA]-,60.0,test,CCOC(=O)c1cc(S(=O)(=O)N2CCCC2C(=O)Nc2cccc(C(F)(F)F)c2)cn1C +539169,CC(C)(NCC(O)Cn1c(-c2ccccc2)noc1=O)c1cc(F)ccc1,416.16272,[M+FA]-,20.0,test,CC(C)(NCC(O)Cn1c(-c2ccccc2)noc1=O)c1cccc(F)c1 +539170,CC(C)(NCC(O)Cn1c(-c2ccccc2)noc1=O)c1cc(F)ccc1,416.16272,[M+FA]-,20.0,test,CC(C)(NCC(O)Cn1c(-c2ccccc2)noc1=O)c1cccc(F)c1 +539171,CC(C)(NCC(O)Cn1c(-c2ccccc2)noc1=O)c1cc(F)ccc1,416.16272,[M+FA]-,60.0,test,CC(C)(NCC(O)Cn1c(-c2ccccc2)noc1=O)c1cccc(F)c1 +539172,CC(C)(NCC(O)Cn1c(-c2ccccc2)noc1=O)c1cc(F)ccc1,416.16272,[M+FA]-,15.0,test,CC(C)(NCC(O)Cn1c(-c2ccccc2)noc1=O)c1cccc(F)c1 +539173,CC(C)(NCC(O)Cn1c(-c2ccccc2)noc1=O)c1cc(F)ccc1,416.16272,[M+FA]-,20.0,test,CC(C)(NCC(O)Cn1c(-c2ccccc2)noc1=O)c1cccc(F)c1 +539174,CC(=O)Nc1c(C)cc(NC(=O)NC2COc3c(cc(F)cc3)C2)cc1C,370.15724,[M-H]-,20.0,test,CC(=O)Nc1c(C)cc(NC(=O)NC2COc3ccc(F)cc3C2)cc1C +539175,CC(=O)Nc1c(C)cc(NC(=O)NC2COc3c(cc(F)cc3)C2)cc1C,370.15724,[M-H]-,20.0,test,CC(=O)Nc1c(C)cc(NC(=O)NC2COc3ccc(F)cc3C2)cc1C +539176,CC(=O)Nc1c(C)cc(NC(=O)NC2COc3c(cc(F)cc3)C2)cc1C,370.15724,[M-H]-,60.0,test,CC(=O)Nc1c(C)cc(NC(=O)NC2COc3ccc(F)cc3C2)cc1C +539177,CC(=O)Nc1c(C)cc(NC(=O)NC2COc3c(cc(F)cc3)C2)cc1C,370.15724,[M-H]-,30.0,test,CC(=O)Nc1c(C)cc(NC(=O)NC2COc3ccc(F)cc3C2)cc1C +539178,CC(=O)Nc1c(C)cc(NC(=O)NC2COc3c(cc(F)cc3)C2)cc1C,370.15724,[M-H]-,20.0,test,CC(=O)Nc1c(C)cc(NC(=O)NC2COc3ccc(F)cc3C2)cc1C +539179,CC(=O)Nc1c(C)cc(NC(=O)NC2COc3c(cc(F)cc3)C2)cc1C,416.16272,[M+FA]-,20.0,test,CC(=O)Nc1c(C)cc(NC(=O)NC2COc3ccc(F)cc3C2)cc1C +539180,CC(=O)Nc1c(C)cc(NC(=O)NC2COc3c(cc(F)cc3)C2)cc1C,416.16272,[M+FA]-,20.0,test,CC(=O)Nc1c(C)cc(NC(=O)NC2COc3ccc(F)cc3C2)cc1C +539181,CC(=O)Nc1c(C)cc(NC(=O)NC2COc3c(cc(F)cc3)C2)cc1C,416.16272,[M+FA]-,60.0,test,CC(=O)Nc1c(C)cc(NC(=O)NC2COc3ccc(F)cc3C2)cc1C +539182,CC(=O)Nc1c(C)cc(NC(=O)NC2COc3c(cc(F)cc3)C2)cc1C,416.16272,[M+FA]-,15.0,test,CC(=O)Nc1c(C)cc(NC(=O)NC2COc3ccc(F)cc3C2)cc1C +539183,CC(=O)Nc1c(C)cc(NC(=O)NC2COc3c(cc(F)cc3)C2)cc1C,416.16272,[M+FA]-,20.0,test,CC(=O)Nc1c(C)cc(NC(=O)NC2COc3ccc(F)cc3C2)cc1C +539184,CC(=O)Nc1c(C)cc(NC(=O)NC2COc3c(cc(F)cc3)C2)cc1C,416.16272,[M+FA]-,60.0,test,CC(=O)Nc1c(C)cc(NC(=O)NC2COc3ccc(F)cc3C2)cc1C +539185,CC(=O)Nc1c(C)cc(NC(=O)NC2COc3c(cc(F)cc3)C2)cc1C,416.16272,[M+FA]-,15.0,test,CC(=O)Nc1c(C)cc(NC(=O)NC2COc3ccc(F)cc3C2)cc1C +539186,CC(=O)Nc1c(C)cc(NC(=O)NC2COc3c(cc(F)cc3)C2)cc1C,416.16272,[M+FA]-,20.0,test,CC(=O)Nc1c(C)cc(NC(=O)NC2COc3ccc(F)cc3C2)cc1C +539187,CC(C)(NCC(O)Cn1c(-c2ccccc2)noc1=O)c1cc(F)ccc1,372.1718,[M+H]+,20.0,test,CC(C)(NCC(O)Cn1c(-c2ccccc2)noc1=O)c1cccc(F)c1 +539188,CC(C)(NCC(O)Cn1c(-c2ccccc2)noc1=O)c1cc(F)ccc1,372.1718,[M+H]+,20.0,test,CC(C)(NCC(O)Cn1c(-c2ccccc2)noc1=O)c1cccc(F)c1 +539189,CC(C)(NCC(O)Cn1c(-c2ccccc2)noc1=O)c1cc(F)ccc1,372.1718,[M+H]+,60.0,test,CC(C)(NCC(O)Cn1c(-c2ccccc2)noc1=O)c1cccc(F)c1 +539190,CC(C)(NCC(O)Cn1c(-c2ccccc2)noc1=O)c1cc(F)ccc1,372.1718,[M+H]+,15.0,test,CC(C)(NCC(O)Cn1c(-c2ccccc2)noc1=O)c1cccc(F)c1 +539191,CC(C)(NCC(O)Cn1c(-c2ccccc2)noc1=O)c1cc(F)ccc1,372.1718,[M+H]+,20.0,test,CC(C)(NCC(O)Cn1c(-c2ccccc2)noc1=O)c1cccc(F)c1 +539192,CC(C)(NCC(O)Cn1c(-c2ccccc2)noc1=O)c1cc(F)ccc1,372.1718,[M+H]+,60.0,test,CC(C)(NCC(O)Cn1c(-c2ccccc2)noc1=O)c1cccc(F)c1 +539193,CC(C)(NCC(O)Cn1c(-c2ccccc2)noc1=O)c1cc(F)ccc1,372.1718,[M+H]+,15.0,test,CC(C)(NCC(O)Cn1c(-c2ccccc2)noc1=O)c1cccc(F)c1 +539194,CC(C)(NCC(O)Cn1c(-c2ccccc2)noc1=O)c1cc(F)ccc1,372.1718,[M+H]+,20.0,test,CC(C)(NCC(O)Cn1c(-c2ccccc2)noc1=O)c1cccc(F)c1 +539195,CC(=O)Nc1c(C)cc(NC(=O)NC2COc3c(cc(F)cc3)C2)cc1C,372.1718,[M+H]+,20.0,test,CC(=O)Nc1c(C)cc(NC(=O)NC2COc3ccc(F)cc3C2)cc1C +539196,CC(=O)Nc1c(C)cc(NC(=O)NC2COc3c(cc(F)cc3)C2)cc1C,372.1718,[M+H]+,20.0,test,CC(=O)Nc1c(C)cc(NC(=O)NC2COc3ccc(F)cc3C2)cc1C +539197,CC(=O)Nc1c(C)cc(NC(=O)NC2COc3c(cc(F)cc3)C2)cc1C,372.1718,[M+H]+,60.0,test,CC(=O)Nc1c(C)cc(NC(=O)NC2COc3ccc(F)cc3C2)cc1C +539198,CC(=O)Nc1c(C)cc(NC(=O)NC2COc3c(cc(F)cc3)C2)cc1C,372.1718,[M+H]+,30.0,test,CC(=O)Nc1c(C)cc(NC(=O)NC2COc3ccc(F)cc3C2)cc1C +539199,CC(=O)Nc1c(C)cc(NC(=O)NC2COc3c(cc(F)cc3)C2)cc1C,372.1718,[M+H]+,20.0,test,CC(=O)Nc1c(C)cc(NC(=O)NC2COc3ccc(F)cc3C2)cc1C +539200,CC(=O)Nc1c(C)cc(NC(=O)NC2COc3c(cc(F)cc3)C2)cc1C,372.1718,[M+H]+,60.0,test,CC(=O)Nc1c(C)cc(NC(=O)NC2COc3ccc(F)cc3C2)cc1C +539201,CC(=O)Nc1c(C)cc(NC(=O)NC2COc3c(cc(F)cc3)C2)cc1C,372.1718,[M+H]+,30.0,test,CC(=O)Nc1c(C)cc(NC(=O)NC2COc3ccc(F)cc3C2)cc1C +539202,CC(=O)Nc1c(C)cc(NC(=O)NC2COc3c(cc(F)cc3)C2)cc1C,372.1718,[M+H]+,20.0,test,CC(=O)Nc1c(C)cc(NC(=O)NC2COc3ccc(F)cc3C2)cc1C +539203,COc1ccccc1NC(=O)N1CCCN(C(=O)c2cc(F)ccc2)CC1,372.1718,[M+H]+,20.0,test,COc1ccccc1NC(=O)N1CCCN(C(=O)c2cccc(F)c2)CC1 +539204,COc1ccccc1NC(=O)N1CCCN(C(=O)c2cc(F)ccc2)CC1,372.1718,[M+H]+,20.0,test,COc1ccccc1NC(=O)N1CCCN(C(=O)c2cccc(F)c2)CC1 +539205,COc1ccccc1NC(=O)N1CCCN(C(=O)c2cc(F)ccc2)CC1,372.1718,[M+H]+,30.0,test,COc1ccccc1NC(=O)N1CCCN(C(=O)c2cccc(F)c2)CC1 +539206,COc1ccccc1NC(=O)N1CCCN(C(=O)c2cc(F)ccc2)CC1,372.1718,[M+H]+,60.0,test,COc1ccccc1NC(=O)N1CCCN(C(=O)c2cccc(F)c2)CC1 +539207,COc1ccccc1NC(=O)N1CCCN(C(=O)c2cc(F)ccc2)CC1,372.1718,[M+H]+,15.0,test,COc1ccccc1NC(=O)N1CCCN(C(=O)c2cccc(F)c2)CC1 +539208,COc1ccccc1NC(=O)N1CCCN(C(=O)c2cc(F)ccc2)CC1,372.1718,[M+H]+,20.0,test,COc1ccccc1NC(=O)N1CCCN(C(=O)c2cccc(F)c2)CC1 +539209,COc1ccccc1NC(=O)N1CCCN(C(=O)c2cc(F)ccc2)CC1,372.1718,[M+H]+,60.0,test,COc1ccccc1NC(=O)N1CCCN(C(=O)c2cccc(F)c2)CC1 +539210,COc1ccccc1NC(=O)N1CCCN(C(=O)c2cc(F)ccc2)CC1,372.1718,[M+H]+,20.0,test,COc1ccccc1NC(=O)N1CCCN(C(=O)c2cccc(F)c2)CC1 +539211,O=C(NC1CCN(C(=O)c2ccccc2F)CC1)c1c2CCCCc2no1,372.1718,[M+H]+,20.0,test,O=C(NC1CCN(C(=O)c2ccccc2F)CC1)c1onc2c1CCCC2 +539212,O=C(NC1CCN(C(=O)c2ccccc2F)CC1)c1c2CCCCc2no1,372.1718,[M+H]+,20.0,test,O=C(NC1CCN(C(=O)c2ccccc2F)CC1)c1onc2c1CCCC2 +539213,O=C(NC1CCN(C(=O)c2ccccc2F)CC1)c1c2CCCCc2no1,372.1718,[M+H]+,60.0,test,O=C(NC1CCN(C(=O)c2ccccc2F)CC1)c1onc2c1CCCC2 +539214,O=C(NC1CCN(C(=O)c2ccccc2F)CC1)c1c2CCCCc2no1,372.1718,[M+H]+,30.0,test,O=C(NC1CCN(C(=O)c2ccccc2F)CC1)c1onc2c1CCCC2 +539215,O=C(NC1CCN(C(=O)c2ccccc2F)CC1)c1c2CCCCc2no1,372.1718,[M+H]+,20.0,test,O=C(NC1CCN(C(=O)c2ccccc2F)CC1)c1onc2c1CCCC2 +539216,O=C(NC1CCN(C(=O)c2ccccc2F)CC1)c1c2CCCCc2no1,372.1718,[M+H]+,60.0,test,O=C(NC1CCN(C(=O)c2ccccc2F)CC1)c1onc2c1CCCC2 +539217,O=C(NC1CCN(C(=O)c2ccccc2F)CC1)c1c2CCCCc2no1,372.1718,[M+H]+,30.0,test,O=C(NC1CCN(C(=O)c2ccccc2F)CC1)c1onc2c1CCCC2 +539218,O=C(NC1CCN(C(=O)c2ccccc2F)CC1)c1c2CCCCc2no1,372.1718,[M+H]+,20.0,test,O=C(NC1CCN(C(=O)c2ccccc2F)CC1)c1onc2c1CCCC2 +539219,COc1ccccc1C(=O)N1CC2CCCC2(COc2ncc(F)cn2)C1,372.1718,[M+H]+,20.0,test,COc1ccccc1C(=O)N1CC2CCCC2(COc2ncc(F)cn2)C1 +539220,COc1ccccc1C(=O)N1CC2CCCC2(COc2ncc(F)cn2)C1,372.1718,[M+H]+,20.0,test,COc1ccccc1C(=O)N1CC2CCCC2(COc2ncc(F)cn2)C1 +539221,COc1ccccc1C(=O)N1CC2CCCC2(COc2ncc(F)cn2)C1,372.1718,[M+H]+,60.0,test,COc1ccccc1C(=O)N1CC2CCCC2(COc2ncc(F)cn2)C1 +539222,COc1ccccc1C(=O)N1CC2CCCC2(COc2ncc(F)cn2)C1,372.1718,[M+H]+,30.0,test,COc1ccccc1C(=O)N1CC2CCCC2(COc2ncc(F)cn2)C1 +539223,COc1ccccc1C(=O)N1CC2CCCC2(COc2ncc(F)cn2)C1,372.1718,[M+H]+,20.0,test,COc1ccccc1C(=O)N1CC2CCCC2(COc2ncc(F)cn2)C1 +539224,O=C(c1ccnc(OC2CCOC2)c1)N1CCN(c2ccc(F)cc2)CC1,372.1718,[M+H]+,20.0,test,O=C(c1ccnc(OC2CCOC2)c1)N1CCN(c2ccc(F)cc2)CC1 +539225,O=C(c1ccnc(OC2CCOC2)c1)N1CCN(c2ccc(F)cc2)CC1,372.1718,[M+H]+,20.0,test,O=C(c1ccnc(OC2CCOC2)c1)N1CCN(c2ccc(F)cc2)CC1 +539226,O=C(c1ccnc(OC2CCOC2)c1)N1CCN(c2ccc(F)cc2)CC1,372.1718,[M+H]+,30.0,test,O=C(c1ccnc(OC2CCOC2)c1)N1CCN(c2ccc(F)cc2)CC1 +539227,O=C(c1ccnc(OC2CCOC2)c1)N1CCN(c2ccc(F)cc2)CC1,372.1718,[M+H]+,60.0,test,O=C(c1ccnc(OC2CCOC2)c1)N1CCN(c2ccc(F)cc2)CC1 +539228,O=C(c1ccnc(OC2CCOC2)c1)N1CCN(c2ccc(F)cc2)CC1,372.1718,[M+H]+,20.0,test,O=C(c1ccnc(OC2CCOC2)c1)N1CCN(c2ccc(F)cc2)CC1 +539229,O=C(c1ccnc(OC2CCOC2)c1)N1CCN(c2ccc(F)cc2)CC1,372.1718,[M+H]+,45.0,test,O=C(c1ccnc(OC2CCOC2)c1)N1CCN(c2ccc(F)cc2)CC1 +539230,O=C(c1ccnc(OC2CCOC2)c1)N1CCN(c2ccc(F)cc2)CC1,372.1718,[M+H]+,60.0,test,O=C(c1ccnc(OC2CCOC2)c1)N1CCN(c2ccc(F)cc2)CC1 +539231,O=C(c1ccnc(OC2CCOC2)c1)N1CCN(c2ccc(F)cc2)CC1,372.1718,[M+H]+,20.0,test,O=C(c1ccnc(OC2CCOC2)c1)N1CCN(c2ccc(F)cc2)CC1 +539232,CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1,433.1075,[M-H]-,20.0,test,CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1 +539233,CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1,433.1075,[M-H]-,20.0,test,CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1 +539234,CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1,433.1075,[M-H]-,60.0,test,CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1 +539235,CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1,433.1075,[M-H]-,30.0,test,CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1 +539236,CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1,433.1075,[M-H]-,20.0,test,CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1 +539237,CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1,433.1075,[M-H]-,60.0,test,CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1 +539238,CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1,433.1075,[M-H]-,30.0,test,CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1 +539239,CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1,433.1075,[M-H]-,20.0,test,CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1 +539240,CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1,433.1075,[M-H]-,20.0,test,CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1 +539241,CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1,433.1075,[M-H]-,20.0,test,CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1 +539242,CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1,433.1075,[M-H]-,60.0,test,CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1 +539243,CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1,433.1075,[M-H]-,30.0,test,CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1 +539244,CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1,433.1075,[M-H]-,20.0,test,CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1 +539245,CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1,433.1075,[M-H]-,20.0,test,CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1 +539246,CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1,433.1075,[M-H]-,20.0,test,CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1 +539247,CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1,433.1075,[M-H]-,60.0,test,CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1 +539248,CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1,433.1075,[M-H]-,30.0,test,CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1 +539249,CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1,433.1075,[M-H]-,20.0,test,CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1 +539250,CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1,433.1075,[M-H]-,60.0,test,CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1 +539251,CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1,433.1075,[M-H]-,30.0,test,CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1 +539252,CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1,433.1075,[M-H]-,20.0,test,CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1 +539253,CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1,435.12205,[M+H]+,20.0,test,CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1 +539254,CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1,435.12205,[M+H]+,20.0,test,CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1 +539255,CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1,435.12205,[M+H]+,15.0,test,CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1 +539256,CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1,435.12205,[M+H]+,60.0,test,CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1 +539257,CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1,435.12205,[M+H]+,20.0,test,CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1 +539258,CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1,435.12205,[M+H]+,15.0,test,CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1 +539259,CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1,435.12205,[M+H]+,15.0,test,CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1 +539260,CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1,435.12205,[M+H]+,20.0,test,CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1 +539261,CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1,435.12205,[M+H]+,60.0,test,CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1 +539262,CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1,435.12205,[M+H]+,15.0,test,CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1 +539263,CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1,435.12205,[M+H]+,20.0,test,CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1 +539264,CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1,435.12205,[M+H]+,20.0,test,CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1 +539265,CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1,435.12205,[M+H]+,60.0,test,CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1 +539266,CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1,435.12205,[M+H]+,15.0,test,CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1 +539267,CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1,435.12205,[M+H]+,20.0,test,CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1 +539268,CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1,435.12205,[M+H]+,60.0,test,CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1 +539269,CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1,435.12205,[M+H]+,15.0,test,CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1 +539270,CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1,435.12205,[M+H]+,20.0,test,CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1 +539271,CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1,433.1075,[M-H]-,20.0,test,CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1 +539272,CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1,433.1075,[M-H]-,20.0,test,CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1 +539273,CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1,433.1075,[M-H]-,60.0,test,CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1 +539274,CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1,433.1075,[M-H]-,30.0,test,CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1 +539275,CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1,433.1075,[M-H]-,20.0,test,CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1 +539276,CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1,433.1075,[M-H]-,60.0,test,CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1 +539277,CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1,433.1075,[M-H]-,30.0,test,CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1 +539278,CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1,433.1075,[M-H]-,20.0,test,CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1 +539279,CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1,433.1075,[M-H]-,20.0,test,CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1 +539280,CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1,433.1075,[M-H]-,20.0,test,CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1 +539281,CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1,433.1075,[M-H]-,60.0,test,CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1 +539282,CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1,433.1075,[M-H]-,30.0,test,CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1 +539283,CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1,433.1075,[M-H]-,20.0,test,CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1 +539284,CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1,433.1075,[M-H]-,60.0,test,CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1 +539285,CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1,433.1075,[M-H]-,30.0,test,CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1 +539286,CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1,433.1075,[M-H]-,20.0,test,CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1 +539287,CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1,435.12205,[M+H]+,20.0,test,CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1 +539288,CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1,435.12205,[M+H]+,20.0,test,CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1 +539289,CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1,435.12205,[M+H]+,60.0,test,CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1 +539290,CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1,435.12205,[M+H]+,15.0,test,CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1 +539291,CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1,435.12205,[M+H]+,20.0,test,CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1 +539292,CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1,435.12205,[M+H]+,60.0,test,CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1 +539293,CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1,435.12205,[M+H]+,15.0,test,CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1 +539294,CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1,435.12205,[M+H]+,20.0,test,CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1 +539295,CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1,435.12205,[M+H]+,20.0,test,CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1 +539296,CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1,435.12205,[M+H]+,20.0,test,CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1 +539297,CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1,435.12205,[M+H]+,60.0,test,CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1 +539298,CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1,435.12205,[M+H]+,15.0,test,CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1 +539299,CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1,435.12205,[M+H]+,20.0,test,CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1 +539300,CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1,435.12205,[M+H]+,60.0,test,CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1 +539301,CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1,435.12205,[M+H]+,15.0,test,CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1 +539302,CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1,435.12205,[M+H]+,20.0,test,CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1 +539303,CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1,457.10399,[M+Na]+,20.0,test,CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1 +539304,O=C(c1ccc(Cc2ccccc2)[nH]1)N1CCCCC1c1ncc[nH]1,333.17208,[M-H]-,20.0,test,O=C(c1ccc(Cc2ccccc2)[nH]1)N1CCCCC1c1ncc[nH]1 +539305,O=C(c1ccc(Cc2ccccc2)[nH]1)N1CCCCC1c1ncc[nH]1,333.17208,[M-H]-,20.0,test,O=C(c1ccc(Cc2ccccc2)[nH]1)N1CCCCC1c1ncc[nH]1 +539306,O=C(c1ccc(Cc2ccccc2)[nH]1)N1CCCCC1c1ncc[nH]1,333.17208,[M-H]-,60.0,test,O=C(c1ccc(Cc2ccccc2)[nH]1)N1CCCCC1c1ncc[nH]1 +539307,O=C(c1ccc(Cc2ccccc2)[nH]1)N1CCCCC1c1ncc[nH]1,333.17208,[M-H]-,30.0,test,O=C(c1ccc(Cc2ccccc2)[nH]1)N1CCCCC1c1ncc[nH]1 +539308,O=C(c1ccc(Cc2ccccc2)[nH]1)N1CCCCC1c1ncc[nH]1,333.17208,[M-H]-,20.0,test,O=C(c1ccc(Cc2ccccc2)[nH]1)N1CCCCC1c1ncc[nH]1 +539309,O=C(c1ccc(Cc2ccccc2)[nH]1)N1CCCCC1c1ncc[nH]1,333.17208,[M-H]-,60.0,test,O=C(c1ccc(Cc2ccccc2)[nH]1)N1CCCCC1c1ncc[nH]1 +539310,O=C(c1ccc(Cc2ccccc2)[nH]1)N1CCCCC1c1ncc[nH]1,333.17208,[M-H]-,30.0,test,O=C(c1ccc(Cc2ccccc2)[nH]1)N1CCCCC1c1ncc[nH]1 +539311,O=C(c1ccc(Cc2ccccc2)[nH]1)N1CCCCC1c1ncc[nH]1,333.17208,[M-H]-,20.0,test,O=C(c1ccc(Cc2ccccc2)[nH]1)N1CCCCC1c1ncc[nH]1 +539312,O=C(c1ccc(Cc2ccccc2)[nH]1)N1CCCCC1c1ncc[nH]1,369.14876,[M+Cl]-,20.0,test,O=C(c1ccc(Cc2ccccc2)[nH]1)N1CCCCC1c1ncc[nH]1 +539313,O=C(c1ccc(Cc2ccccc2)[nH]1)N1CCCCC1c1ncc[nH]1,369.14876,[M+Cl]-,20.0,test,O=C(c1ccc(Cc2ccccc2)[nH]1)N1CCCCC1c1ncc[nH]1 +539314,O=C(c1ccc(Cc2ccccc2)[nH]1)N1CCCCC1c1ncc[nH]1,369.14876,[M+Cl]-,60.0,test,O=C(c1ccc(Cc2ccccc2)[nH]1)N1CCCCC1c1ncc[nH]1 +539315,O=C(c1ccc(Cc2ccccc2)[nH]1)N1CCCCC1c1ncc[nH]1,369.14876,[M+Cl]-,30.0,test,O=C(c1ccc(Cc2ccccc2)[nH]1)N1CCCCC1c1ncc[nH]1 +539316,O=C(c1ccc(Cc2ccccc2)[nH]1)N1CCCCC1c1ncc[nH]1,369.14876,[M+Cl]-,20.0,test,O=C(c1ccc(Cc2ccccc2)[nH]1)N1CCCCC1c1ncc[nH]1 +539317,O=C(c1ccc(Cc2ccccc2)[nH]1)N1CCCCC1c1ncc[nH]1,379.17756,[M+FA]-,20.0,test,O=C(c1ccc(Cc2ccccc2)[nH]1)N1CCCCC1c1ncc[nH]1 +539318,O=C(c1ccc(Cc2ccccc2)[nH]1)N1CCCCC1c1ncc[nH]1,379.17756,[M+FA]-,20.0,test,O=C(c1ccc(Cc2ccccc2)[nH]1)N1CCCCC1c1ncc[nH]1 +539319,O=C(c1ccc(Cc2ccccc2)[nH]1)N1CCCCC1c1ncc[nH]1,379.17756,[M+FA]-,60.0,test,O=C(c1ccc(Cc2ccccc2)[nH]1)N1CCCCC1c1ncc[nH]1 +539320,O=C(c1ccc(Cc2ccccc2)[nH]1)N1CCCCC1c1ncc[nH]1,379.17756,[M+FA]-,15.0,test,O=C(c1ccc(Cc2ccccc2)[nH]1)N1CCCCC1c1ncc[nH]1 +539321,O=C(c1ccc(Cc2ccccc2)[nH]1)N1CCCCC1c1ncc[nH]1,379.17756,[M+FA]-,20.0,test,O=C(c1ccc(Cc2ccccc2)[nH]1)N1CCCCC1c1ncc[nH]1 +539322,O=C(NCCc1c[nH]c2ccccc12)c1cnc(NCC2CC2)cc1,333.17208,[M-H]-,20.0,test,O=C(NCCc1c[nH]c2ccccc12)c1ccc(NCC2CC2)nc1 +539323,O=C(NCCc1c[nH]c2ccccc12)c1cnc(NCC2CC2)cc1,333.17208,[M-H]-,20.0,test,O=C(NCCc1c[nH]c2ccccc12)c1ccc(NCC2CC2)nc1 +539324,O=C(NCCc1c[nH]c2ccccc12)c1cnc(NCC2CC2)cc1,333.17208,[M-H]-,60.0,test,O=C(NCCc1c[nH]c2ccccc12)c1ccc(NCC2CC2)nc1 +539325,O=C(NCCc1c[nH]c2ccccc12)c1cnc(NCC2CC2)cc1,333.17208,[M-H]-,20.0,test,O=C(NCCc1c[nH]c2ccccc12)c1ccc(NCC2CC2)nc1 +539326,O=C(NCCc1c[nH]c2ccccc12)c1cnc(NCC2CC2)cc1,333.17208,[M-H]-,45.0,test,O=C(NCCc1c[nH]c2ccccc12)c1ccc(NCC2CC2)nc1 +539327,O=C(NCCc1c[nH]c2ccccc12)c1cnc(NCC2CC2)cc1,379.17756,[M+FA]-,20.0,test,O=C(NCCc1c[nH]c2ccccc12)c1ccc(NCC2CC2)nc1 +539328,O=C(NCCc1c[nH]c2ccccc12)c1cnc(NCC2CC2)cc1,379.17756,[M+FA]-,20.0,test,O=C(NCCc1c[nH]c2ccccc12)c1ccc(NCC2CC2)nc1 +539329,O=C(NCCc1c[nH]c2ccccc12)c1cnc(NCC2CC2)cc1,379.17756,[M+FA]-,60.0,test,O=C(NCCc1c[nH]c2ccccc12)c1ccc(NCC2CC2)nc1 +539330,O=C(NCCc1c[nH]c2ccccc12)c1cnc(NCC2CC2)cc1,379.17756,[M+FA]-,15.0,test,O=C(NCCc1c[nH]c2ccccc12)c1ccc(NCC2CC2)nc1 +539331,O=C(NCCc1c[nH]c2ccccc12)c1cnc(NCC2CC2)cc1,379.17756,[M+FA]-,20.0,test,O=C(NCCc1c[nH]c2ccccc12)c1ccc(NCC2CC2)nc1 +539332,CCCN(C(=O)c1cn2cnnc2cc1)C1CCc2ccccc2C1,379.17756,[M+FA]-,20.0,test,CCCN(C(=O)c1ccc2nncn2c1)C1CCc2ccccc2C1 +539333,CCCN(C(=O)c1cn2cnnc2cc1)C1CCc2ccccc2C1,379.17756,[M+FA]-,20.0,test,CCCN(C(=O)c1ccc2nncn2c1)C1CCc2ccccc2C1 +539334,CCCN(C(=O)c1cn2cnnc2cc1)C1CCc2ccccc2C1,379.17756,[M+FA]-,60.0,test,CCCN(C(=O)c1ccc2nncn2c1)C1CCc2ccccc2C1 +539335,CCCN(C(=O)c1cn2cnnc2cc1)C1CCc2ccccc2C1,379.17756,[M+FA]-,15.0,test,CCCN(C(=O)c1ccc2nncn2c1)C1CCc2ccccc2C1 +539336,CCCN(C(=O)c1cn2cnnc2cc1)C1CCc2ccccc2C1,379.17756,[M+FA]-,20.0,test,CCCN(C(=O)c1ccc2nncn2c1)C1CCc2ccccc2C1 +539337,O=C(c1ccc(-c2ccccc2)[nH]1)N1CCC(Cc2ncc[nH]2)CC1,333.17208,[M-H]-,20.0,test,O=C(c1ccc(-c2ccccc2)[nH]1)N1CCC(Cc2ncc[nH]2)CC1 +539338,O=C(c1ccc(-c2ccccc2)[nH]1)N1CCC(Cc2ncc[nH]2)CC1,333.17208,[M-H]-,20.0,test,O=C(c1ccc(-c2ccccc2)[nH]1)N1CCC(Cc2ncc[nH]2)CC1 +539339,O=C(c1ccc(-c2ccccc2)[nH]1)N1CCC(Cc2ncc[nH]2)CC1,333.17208,[M-H]-,60.0,test,O=C(c1ccc(-c2ccccc2)[nH]1)N1CCC(Cc2ncc[nH]2)CC1 +539340,O=C(c1ccc(-c2ccccc2)[nH]1)N1CCC(Cc2ncc[nH]2)CC1,333.17208,[M-H]-,20.0,test,O=C(c1ccc(-c2ccccc2)[nH]1)N1CCC(Cc2ncc[nH]2)CC1 +539341,O=C(c1ccc(-c2ccccc2)[nH]1)N1CCC(Cc2ncc[nH]2)CC1,333.17208,[M-H]-,45.0,test,O=C(c1ccc(-c2ccccc2)[nH]1)N1CCC(Cc2ncc[nH]2)CC1 +539342,O=C(c1ccc(-c2ccccc2)[nH]1)N1CCC(Cc2ncc[nH]2)CC1,333.17208,[M-H]-,60.0,test,O=C(c1ccc(-c2ccccc2)[nH]1)N1CCC(Cc2ncc[nH]2)CC1 +539343,O=C(c1ccc(-c2ccccc2)[nH]1)N1CCC(Cc2ncc[nH]2)CC1,333.17208,[M-H]-,20.0,test,O=C(c1ccc(-c2ccccc2)[nH]1)N1CCC(Cc2ncc[nH]2)CC1 +539344,O=C(c1ccc(-c2ccccc2)[nH]1)N1CCC(Cc2ncc[nH]2)CC1,333.17208,[M-H]-,45.0,test,O=C(c1ccc(-c2ccccc2)[nH]1)N1CCC(Cc2ncc[nH]2)CC1 +539345,O=C(c1ccc(-c2ccccc2)[nH]1)N1CCC(Cc2ncc[nH]2)CC1,379.17756,[M+FA]-,20.0,test,O=C(c1ccc(-c2ccccc2)[nH]1)N1CCC(Cc2ncc[nH]2)CC1 +539346,O=C(c1ccc(-c2ccccc2)[nH]1)N1CCC(Cc2ncc[nH]2)CC1,379.17756,[M+FA]-,20.0,test,O=C(c1ccc(-c2ccccc2)[nH]1)N1CCC(Cc2ncc[nH]2)CC1 +539347,O=C(c1ccc(-c2ccccc2)[nH]1)N1CCC(Cc2ncc[nH]2)CC1,379.17756,[M+FA]-,60.0,test,O=C(c1ccc(-c2ccccc2)[nH]1)N1CCC(Cc2ncc[nH]2)CC1 +539348,O=C(c1ccc(-c2ccccc2)[nH]1)N1CCC(Cc2ncc[nH]2)CC1,379.17756,[M+FA]-,15.0,test,O=C(c1ccc(-c2ccccc2)[nH]1)N1CCC(Cc2ncc[nH]2)CC1 +539349,O=C(c1ccc(-c2ccccc2)[nH]1)N1CCC(Cc2ncc[nH]2)CC1,379.17756,[M+FA]-,20.0,test,O=C(c1ccc(-c2ccccc2)[nH]1)N1CCC(Cc2ncc[nH]2)CC1 +539350,CCCN(C(=O)c1cn2cnnc2cc1)C1CCc2ccccc2C1,335.18664,[M+H]+,20.0,test,CCCN(C(=O)c1ccc2nncn2c1)C1CCc2ccccc2C1 +539351,CCCN(C(=O)c1cn2cnnc2cc1)C1CCc2ccccc2C1,335.18664,[M+H]+,20.0,test,CCCN(C(=O)c1ccc2nncn2c1)C1CCc2ccccc2C1 +539352,CCCN(C(=O)c1cn2cnnc2cc1)C1CCc2ccccc2C1,335.18664,[M+H]+,60.0,test,CCCN(C(=O)c1ccc2nncn2c1)C1CCc2ccccc2C1 +539353,CCCN(C(=O)c1cn2cnnc2cc1)C1CCc2ccccc2C1,335.18664,[M+H]+,20.0,test,CCCN(C(=O)c1ccc2nncn2c1)C1CCc2ccccc2C1 +539354,CCCN(C(=O)c1cn2cnnc2cc1)C1CCc2ccccc2C1,335.18664,[M+H]+,45.0,test,CCCN(C(=O)c1ccc2nncn2c1)C1CCc2ccccc2C1 +539355,CCCN(C(=O)c1cn2cnnc2cc1)C1CCc2ccccc2C1,335.18664,[M+H]+,60.0,test,CCCN(C(=O)c1ccc2nncn2c1)C1CCc2ccccc2C1 +539356,CCCN(C(=O)c1cn2cnnc2cc1)C1CCc2ccccc2C1,335.18664,[M+H]+,20.0,test,CCCN(C(=O)c1ccc2nncn2c1)C1CCc2ccccc2C1 +539357,CCCN(C(=O)c1cn2cnnc2cc1)C1CCc2ccccc2C1,335.18664,[M+H]+,45.0,test,CCCN(C(=O)c1ccc2nncn2c1)C1CCc2ccccc2C1 +539358,CC(C)N(Cc1ccccn1)C(=O)c1cccc(Cn2ccnc2)c1,335.18664,[M+H]+,20.0,test,CC(C)N(Cc1ccccn1)C(=O)c1cccc(Cn2ccnc2)c1 +539359,CC(C)N(Cc1ccccn1)C(=O)c1cccc(Cn2ccnc2)c1,335.18664,[M+H]+,20.0,test,CC(C)N(Cc1ccccn1)C(=O)c1cccc(Cn2ccnc2)c1 +539360,CC(C)N(Cc1ccccn1)C(=O)c1cccc(Cn2ccnc2)c1,335.18664,[M+H]+,60.0,test,CC(C)N(Cc1ccccn1)C(=O)c1cccc(Cn2ccnc2)c1 +539361,CC(C)N(Cc1ccccn1)C(=O)c1cccc(Cn2ccnc2)c1,335.18664,[M+H]+,30.0,test,CC(C)N(Cc1ccccn1)C(=O)c1cccc(Cn2ccnc2)c1 +539362,CC(C)N(Cc1ccccn1)C(=O)c1cccc(Cn2ccnc2)c1,335.18664,[M+H]+,20.0,test,CC(C)N(Cc1ccccn1)C(=O)c1cccc(Cn2ccnc2)c1 +539363,CC(C)N(Cc1ccccn1)C(=O)c1cccc(Cn2ccnc2)c1,335.18664,[M+H]+,60.0,test,CC(C)N(Cc1ccccn1)C(=O)c1cccc(Cn2ccnc2)c1 +539364,CC(C)N(Cc1ccccn1)C(=O)c1cccc(Cn2ccnc2)c1,335.18664,[M+H]+,30.0,test,CC(C)N(Cc1ccccn1)C(=O)c1cccc(Cn2ccnc2)c1 +539365,CC(C)N(Cc1ccccn1)C(=O)c1cccc(Cn2ccnc2)c1,335.18664,[M+H]+,20.0,test,CC(C)N(Cc1ccccn1)C(=O)c1cccc(Cn2ccnc2)c1 +539366,O=C(Cn1nnc2ccccc21)N1CCCCCC1c1ccccc1,335.18664,[M+H]+,20.0,test,O=C(Cn1nnc2ccccc21)N1CCCCCC1c1ccccc1 +539367,O=C(Cn1nnc2ccccc21)N1CCCCCC1c1ccccc1,335.18664,[M+H]+,20.0,test,O=C(Cn1nnc2ccccc21)N1CCCCCC1c1ccccc1 +539368,O=C(Cn1nnc2ccccc21)N1CCCCCC1c1ccccc1,335.18664,[M+H]+,60.0,test,O=C(Cn1nnc2ccccc21)N1CCCCCC1c1ccccc1 +539369,O=C(Cn1nnc2ccccc21)N1CCCCCC1c1ccccc1,335.18664,[M+H]+,30.0,test,O=C(Cn1nnc2ccccc21)N1CCCCCC1c1ccccc1 +539370,O=C(Cn1nnc2ccccc21)N1CCCCCC1c1ccccc1,335.18664,[M+H]+,20.0,test,O=C(Cn1nnc2ccccc21)N1CCCCCC1c1ccccc1 +539371,O=C(Cn1nnc2ccccc21)N1CCCCCC1c1ccccc1,335.18664,[M+H]+,60.0,test,O=C(Cn1nnc2ccccc21)N1CCCCCC1c1ccccc1 +539372,O=C(Cn1nnc2ccccc21)N1CCCCCC1c1ccccc1,335.18664,[M+H]+,30.0,test,O=C(Cn1nnc2ccccc21)N1CCCCCC1c1ccccc1 +539373,O=C(Cn1nnc2ccccc21)N1CCCCCC1c1ccccc1,335.18664,[M+H]+,20.0,test,O=C(Cn1nnc2ccccc21)N1CCCCCC1c1ccccc1 +539374,O=C(c1ccc(Cc2ccccc2)[nH]1)N1CCCCC1c1ncc[nH]1,335.18664,[M+H]+,20.0,test,O=C(c1ccc(Cc2ccccc2)[nH]1)N1CCCCC1c1ncc[nH]1 +539375,O=C(c1ccc(Cc2ccccc2)[nH]1)N1CCCCC1c1ncc[nH]1,335.18664,[M+H]+,20.0,test,O=C(c1ccc(Cc2ccccc2)[nH]1)N1CCCCC1c1ncc[nH]1 +539376,O=C(c1ccc(Cc2ccccc2)[nH]1)N1CCCCC1c1ncc[nH]1,335.18664,[M+H]+,60.0,test,O=C(c1ccc(Cc2ccccc2)[nH]1)N1CCCCC1c1ncc[nH]1 +539377,O=C(c1ccc(Cc2ccccc2)[nH]1)N1CCCCC1c1ncc[nH]1,335.18664,[M+H]+,30.0,test,O=C(c1ccc(Cc2ccccc2)[nH]1)N1CCCCC1c1ncc[nH]1 +539378,O=C(c1ccc(Cc2ccccc2)[nH]1)N1CCCCC1c1ncc[nH]1,335.18664,[M+H]+,20.0,test,O=C(c1ccc(Cc2ccccc2)[nH]1)N1CCCCC1c1ncc[nH]1 +539379,O=C(c1ccc(Cc2ccccc2)[nH]1)N1CCCCC1c1ncc[nH]1,335.18664,[M+H]+,60.0,test,O=C(c1ccc(Cc2ccccc2)[nH]1)N1CCCCC1c1ncc[nH]1 +539380,O=C(c1ccc(Cc2ccccc2)[nH]1)N1CCCCC1c1ncc[nH]1,335.18664,[M+H]+,30.0,test,O=C(c1ccc(Cc2ccccc2)[nH]1)N1CCCCC1c1ncc[nH]1 +539381,O=C(c1ccc(Cc2ccccc2)[nH]1)N1CCCCC1c1ncc[nH]1,335.18664,[M+H]+,20.0,test,O=C(c1ccc(Cc2ccccc2)[nH]1)N1CCCCC1c1ncc[nH]1 +539382,O=C(c1ccc(-c2ccccc2)[nH]1)N1CCC(Cc2ncc[nH]2)CC1,335.18664,[M+H]+,20.0,test,O=C(c1ccc(-c2ccccc2)[nH]1)N1CCC(Cc2ncc[nH]2)CC1 +539383,O=C(c1ccc(-c2ccccc2)[nH]1)N1CCC(Cc2ncc[nH]2)CC1,335.18664,[M+H]+,20.0,test,O=C(c1ccc(-c2ccccc2)[nH]1)N1CCC(Cc2ncc[nH]2)CC1 +539384,O=C(c1ccc(-c2ccccc2)[nH]1)N1CCC(Cc2ncc[nH]2)CC1,335.18664,[M+H]+,60.0,test,O=C(c1ccc(-c2ccccc2)[nH]1)N1CCC(Cc2ncc[nH]2)CC1 +539385,O=C(c1ccc(-c2ccccc2)[nH]1)N1CCC(Cc2ncc[nH]2)CC1,335.18664,[M+H]+,30.0,test,O=C(c1ccc(-c2ccccc2)[nH]1)N1CCC(Cc2ncc[nH]2)CC1 +539386,O=C(c1ccc(-c2ccccc2)[nH]1)N1CCC(Cc2ncc[nH]2)CC1,335.18664,[M+H]+,20.0,test,O=C(c1ccc(-c2ccccc2)[nH]1)N1CCC(Cc2ncc[nH]2)CC1 +539387,O=C(c1ccc(-c2ccccc2)[nH]1)N1CCC(Cc2ncc[nH]2)CC1,335.18664,[M+H]+,60.0,test,O=C(c1ccc(-c2ccccc2)[nH]1)N1CCC(Cc2ncc[nH]2)CC1 +539388,O=C(c1ccc(-c2ccccc2)[nH]1)N1CCC(Cc2ncc[nH]2)CC1,335.18664,[M+H]+,30.0,test,O=C(c1ccc(-c2ccccc2)[nH]1)N1CCC(Cc2ncc[nH]2)CC1 +539389,O=C(c1ccc(-c2ccccc2)[nH]1)N1CCC(Cc2ncc[nH]2)CC1,335.18664,[M+H]+,20.0,test,O=C(c1ccc(-c2ccccc2)[nH]1)N1CCC(Cc2ncc[nH]2)CC1 +539390,CCn1nc(C)c(C(=O)N2CC=C(c3ccc(C#N)cc3)CC2)c1C,335.18664,[M+H]+,20.0,test,CCn1nc(C)c(C(=O)N2CC=C(c3ccc(C#N)cc3)CC2)c1C +539391,CCn1nc(C)c(C(=O)N2CC=C(c3ccc(C#N)cc3)CC2)c1C,335.18664,[M+H]+,20.0,test,CCn1nc(C)c(C(=O)N2CC=C(c3ccc(C#N)cc3)CC2)c1C +539392,CCn1nc(C)c(C(=O)N2CC=C(c3ccc(C#N)cc3)CC2)c1C,335.18664,[M+H]+,60.0,test,CCn1nc(C)c(C(=O)N2CC=C(c3ccc(C#N)cc3)CC2)c1C +539393,CCn1nc(C)c(C(=O)N2CC=C(c3ccc(C#N)cc3)CC2)c1C,335.18664,[M+H]+,20.0,test,CCn1nc(C)c(C(=O)N2CC=C(c3ccc(C#N)cc3)CC2)c1C +539394,CCn1nc(C)c(C(=O)N2CC=C(c3ccc(C#N)cc3)CC2)c1C,335.18664,[M+H]+,45.0,test,CCn1nc(C)c(C(=O)N2CC=C(c3ccc(C#N)cc3)CC2)c1C +539395,O=C(NCCc1c[nH]c2ccccc12)c1cnc(NCC2CC2)cc1,335.18664,[M+H]+,20.0,test,O=C(NCCc1c[nH]c2ccccc12)c1ccc(NCC2CC2)nc1 +539396,O=C(NCCc1c[nH]c2ccccc12)c1cnc(NCC2CC2)cc1,335.18664,[M+H]+,20.0,test,O=C(NCCc1c[nH]c2ccccc12)c1ccc(NCC2CC2)nc1 +539397,O=C(NCCc1c[nH]c2ccccc12)c1cnc(NCC2CC2)cc1,335.18664,[M+H]+,60.0,test,O=C(NCCc1c[nH]c2ccccc12)c1ccc(NCC2CC2)nc1 +539398,O=C(NCCc1c[nH]c2ccccc12)c1cnc(NCC2CC2)cc1,335.18664,[M+H]+,30.0,test,O=C(NCCc1c[nH]c2ccccc12)c1ccc(NCC2CC2)nc1 +539399,O=C(NCCc1c[nH]c2ccccc12)c1cnc(NCC2CC2)cc1,335.18664,[M+H]+,20.0,test,O=C(NCCc1c[nH]c2ccccc12)c1ccc(NCC2CC2)nc1 +539400,O=C(NCCc1c[nH]c2ccccc12)c1cnc(NCC2CC2)cc1,335.18664,[M+H]+,60.0,test,O=C(NCCc1c[nH]c2ccccc12)c1ccc(NCC2CC2)nc1 +539401,O=C(NCCc1c[nH]c2ccccc12)c1cnc(NCC2CC2)cc1,335.18664,[M+H]+,30.0,test,O=C(NCCc1c[nH]c2ccccc12)c1ccc(NCC2CC2)nc1 +539402,O=C(NCCc1c[nH]c2ccccc12)c1cnc(NCC2CC2)cc1,335.18664,[M+H]+,20.0,test,O=C(NCCc1c[nH]c2ccccc12)c1ccc(NCC2CC2)nc1 +539403,CC(C)(C)n1nccc1NC(=O)c1nc2ccccc2cc1C1CC1,335.18664,[M+H]+,20.0,test,CC(C)(C)n1nccc1NC(=O)c1nc2ccccc2cc1C1CC1 +539404,CC(C)(C)n1nccc1NC(=O)c1nc2ccccc2cc1C1CC1,335.18664,[M+H]+,20.0,test,CC(C)(C)n1nccc1NC(=O)c1nc2ccccc2cc1C1CC1 +539405,CC(C)(C)n1nccc1NC(=O)c1nc2ccccc2cc1C1CC1,335.18664,[M+H]+,60.0,test,CC(C)(C)n1nccc1NC(=O)c1nc2ccccc2cc1C1CC1 +539406,CC(C)(C)n1nccc1NC(=O)c1nc2ccccc2cc1C1CC1,335.18664,[M+H]+,15.0,test,CC(C)(C)n1nccc1NC(=O)c1nc2ccccc2cc1C1CC1 +539407,CC(C)(C)n1nccc1NC(=O)c1nc2ccccc2cc1C1CC1,335.18664,[M+H]+,20.0,test,CC(C)(C)n1nccc1NC(=O)c1nc2ccccc2cc1C1CC1 +539408,CC(C)(C)n1nccc1NC(=O)c1nc2ccccc2cc1C1CC1,335.18664,[M+H]+,60.0,test,CC(C)(C)n1nccc1NC(=O)c1nc2ccccc2cc1C1CC1 +539409,CC(C)(C)n1nccc1NC(=O)c1nc2ccccc2cc1C1CC1,335.18664,[M+H]+,15.0,test,CC(C)(C)n1nccc1NC(=O)c1nc2ccccc2cc1C1CC1 +539410,CC(C)(C)n1nccc1NC(=O)c1nc2ccccc2cc1C1CC1,335.18664,[M+H]+,20.0,test,CC(C)(C)n1nccc1NC(=O)c1nc2ccccc2cc1C1CC1 +539411,N#Cc1ccc(CCC(=O)NCC2CCCN2c2ccccn2)cc1,333.17208,[M-H]-,20.0,test,N#Cc1ccc(CCC(=O)NCC2CCCN2c2ccccn2)cc1 +539412,N#Cc1ccc(CCC(=O)NCC2CCCN2c2ccccn2)cc1,333.17208,[M-H]-,20.0,test,N#Cc1ccc(CCC(=O)NCC2CCCN2c2ccccn2)cc1 +539413,N#Cc1ccc(CCC(=O)NCC2CCCN2c2ccccn2)cc1,333.17208,[M-H]-,60.0,test,N#Cc1ccc(CCC(=O)NCC2CCCN2c2ccccn2)cc1 +539414,N#Cc1ccc(CCC(=O)NCC2CCCN2c2ccccn2)cc1,333.17208,[M-H]-,30.0,test,N#Cc1ccc(CCC(=O)NCC2CCCN2c2ccccn2)cc1 +539415,N#Cc1ccc(CCC(=O)NCC2CCCN2c2ccccn2)cc1,333.17208,[M-H]-,20.0,test,N#Cc1ccc(CCC(=O)NCC2CCCN2c2ccccn2)cc1 +539416,N#Cc1ccc(CCC(=O)NCC2CCCN2c2ccccn2)cc1,369.14876,[M+Cl]-,20.0,test,N#Cc1ccc(CCC(=O)NCC2CCCN2c2ccccn2)cc1 +539417,N#Cc1ccc(CCC(=O)NCC2CCCN2c2ccccn2)cc1,369.14876,[M+Cl]-,20.0,test,N#Cc1ccc(CCC(=O)NCC2CCCN2c2ccccn2)cc1 +539418,N#Cc1ccc(CCC(=O)NCC2CCCN2c2ccccn2)cc1,369.14876,[M+Cl]-,60.0,test,N#Cc1ccc(CCC(=O)NCC2CCCN2c2ccccn2)cc1 +539419,N#Cc1ccc(CCC(=O)NCC2CCCN2c2ccccn2)cc1,369.14876,[M+Cl]-,15.0,test,N#Cc1ccc(CCC(=O)NCC2CCCN2c2ccccn2)cc1 +539420,N#Cc1ccc(CCC(=O)NCC2CCCN2c2ccccn2)cc1,369.14876,[M+Cl]-,20.0,test,N#Cc1ccc(CCC(=O)NCC2CCCN2c2ccccn2)cc1 +539421,N#Cc1ccc(CCC(=O)NCC2CCCN2c2ccccn2)cc1,379.17756,[M+FA]-,20.0,test,N#Cc1ccc(CCC(=O)NCC2CCCN2c2ccccn2)cc1 +539422,N#Cc1ccc(CCC(=O)NCC2CCCN2c2ccccn2)cc1,379.17756,[M+FA]-,20.0,test,N#Cc1ccc(CCC(=O)NCC2CCCN2c2ccccn2)cc1 +539423,N#Cc1ccc(CCC(=O)NCC2CCCN2c2ccccn2)cc1,379.17756,[M+FA]-,60.0,test,N#Cc1ccc(CCC(=O)NCC2CCCN2c2ccccn2)cc1 +539424,N#Cc1ccc(CCC(=O)NCC2CCCN2c2ccccn2)cc1,379.17756,[M+FA]-,15.0,test,N#Cc1ccc(CCC(=O)NCC2CCCN2c2ccccn2)cc1 +539425,N#Cc1ccc(CCC(=O)NCC2CCCN2c2ccccn2)cc1,379.17756,[M+FA]-,20.0,test,N#Cc1ccc(CCC(=O)NCC2CCCN2c2ccccn2)cc1 +539426,N#Cc1ccc(CCC(=O)NCC2CCCN2c2ccccn2)cc1,379.17756,[M+FA]-,60.0,test,N#Cc1ccc(CCC(=O)NCC2CCCN2c2ccccn2)cc1 +539427,N#Cc1ccc(CCC(=O)NCC2CCCN2c2ccccn2)cc1,379.17756,[M+FA]-,15.0,test,N#Cc1ccc(CCC(=O)NCC2CCCN2c2ccccn2)cc1 +539428,N#Cc1ccc(CCC(=O)NCC2CCCN2c2ccccn2)cc1,379.17756,[M+FA]-,20.0,test,N#Cc1ccc(CCC(=O)NCC2CCCN2c2ccccn2)cc1 +539429,N#Cc1ccc(CCC(=O)NCC2CCCN2c2ccccn2)cc1,335.18664,[M+H]+,20.0,test,N#Cc1ccc(CCC(=O)NCC2CCCN2c2ccccn2)cc1 +539430,N#Cc1ccc(CCC(=O)NCC2CCCN2c2ccccn2)cc1,335.18664,[M+H]+,20.0,test,N#Cc1ccc(CCC(=O)NCC2CCCN2c2ccccn2)cc1 +539431,N#Cc1ccc(CCC(=O)NCC2CCCN2c2ccccn2)cc1,335.18664,[M+H]+,60.0,test,N#Cc1ccc(CCC(=O)NCC2CCCN2c2ccccn2)cc1 +539432,N#Cc1ccc(CCC(=O)NCC2CCCN2c2ccccn2)cc1,335.18664,[M+H]+,20.0,test,N#Cc1ccc(CCC(=O)NCC2CCCN2c2ccccn2)cc1 +539433,N#Cc1ccc(CCC(=O)NCC2CCCN2c2ccccn2)cc1,335.18664,[M+H]+,45.0,test,N#Cc1ccc(CCC(=O)NCC2CCCN2c2ccccn2)cc1 +539434,N#Cc1ccc(CCC(=O)NCC2CCCN2c2ccccn2)cc1,335.18664,[M+H]+,60.0,test,N#Cc1ccc(CCC(=O)NCC2CCCN2c2ccccn2)cc1 +539435,N#Cc1ccc(CCC(=O)NCC2CCCN2c2ccccn2)cc1,335.18664,[M+H]+,20.0,test,N#Cc1ccc(CCC(=O)NCC2CCCN2c2ccccn2)cc1 +539436,N#Cc1ccc(CCC(=O)NCC2CCCN2c2ccccn2)cc1,335.18664,[M+H]+,45.0,test,N#Cc1ccc(CCC(=O)NCC2CCCN2c2ccccn2)cc1 +539437,CCc1c(C)c(C#N)c2nc3ccccc3n2c1NCC1CCCO1,333.17208,[M-H]-,20.0,test,CCc1c(C)c(C#N)c2nc3ccccc3n2c1NCC1CCCO1 +539438,CCc1c(C)c(C#N)c2nc3ccccc3n2c1NCC1CCCO1,333.17208,[M-H]-,20.0,test,CCc1c(C)c(C#N)c2nc3ccccc3n2c1NCC1CCCO1 +539439,CCc1c(C)c(C#N)c2nc3ccccc3n2c1NCC1CCCO1,333.17208,[M-H]-,60.0,test,CCc1c(C)c(C#N)c2nc3ccccc3n2c1NCC1CCCO1 +539440,CCc1c(C)c(C#N)c2nc3ccccc3n2c1NCC1CCCO1,333.17208,[M-H]-,20.0,test,CCc1c(C)c(C#N)c2nc3ccccc3n2c1NCC1CCCO1 +539441,CCc1c(C)c(C#N)c2nc3ccccc3n2c1NCC1CCCO1,333.17208,[M-H]-,20.0,test,CCc1c(C)c(C#N)c2nc3ccccc3n2c1NCC1CCCO1 +539442,CCc1c(C)c(C#N)c2nc3ccccc3n2c1NCC1CCCO1,333.17208,[M-H]-,60.0,test,CCc1c(C)c(C#N)c2nc3ccccc3n2c1NCC1CCCO1 +539443,Cc1ccccc1CCC(=O)NCc1cncc(-c2ccnn2C)c1,379.17756,[M+FA]-,20.0,test,Cc1ccccc1CCC(=O)NCc1cncc(-c2ccnn2C)c1 +539444,Cc1ccccc1CCC(=O)NCc1cncc(-c2ccnn2C)c1,379.17756,[M+FA]-,20.0,test,Cc1ccccc1CCC(=O)NCc1cncc(-c2ccnn2C)c1 +539445,Cc1ccccc1CCC(=O)NCc1cncc(-c2ccnn2C)c1,379.17756,[M+FA]-,60.0,test,Cc1ccccc1CCC(=O)NCc1cncc(-c2ccnn2C)c1 +539446,Cc1ccccc1CCC(=O)NCc1cncc(-c2ccnn2C)c1,379.17756,[M+FA]-,15.0,test,Cc1ccccc1CCC(=O)NCc1cncc(-c2ccnn2C)c1 +539447,Cc1ccccc1CCC(=O)NCc1cncc(-c2ccnn2C)c1,379.17756,[M+FA]-,20.0,test,Cc1ccccc1CCC(=O)NCc1cncc(-c2ccnn2C)c1 +539448,Cn1cncc1C1CCN(C(=O)c2ccc(-n3cccc3)cc2)CC1,335.18664,[M+H]+,20.0,test,Cn1cncc1C1CCN(C(=O)c2ccc(-n3cccc3)cc2)CC1 +539449,Cn1cncc1C1CCN(C(=O)c2ccc(-n3cccc3)cc2)CC1,335.18664,[M+H]+,20.0,test,Cn1cncc1C1CCN(C(=O)c2ccc(-n3cccc3)cc2)CC1 +539450,Cn1cncc1C1CCN(C(=O)c2ccc(-n3cccc3)cc2)CC1,335.18664,[M+H]+,45.0,test,Cn1cncc1C1CCN(C(=O)c2ccc(-n3cccc3)cc2)CC1 +539451,Cn1cncc1C1CCN(C(=O)c2ccc(-n3cccc3)cc2)CC1,335.18664,[M+H]+,60.0,test,Cn1cncc1C1CCN(C(=O)c2ccc(-n3cccc3)cc2)CC1 +539452,Cn1cncc1C1CCN(C(=O)c2ccc(-n3cccc3)cc2)CC1,335.18664,[M+H]+,20.0,test,Cn1cncc1C1CCN(C(=O)c2ccc(-n3cccc3)cc2)CC1 +539453,Cn1cncc1C1CCN(C(=O)c2ccc(-n3cccc3)cc2)CC1,335.18664,[M+H]+,60.0,test,Cn1cncc1C1CCN(C(=O)c2ccc(-n3cccc3)cc2)CC1 +539454,Cn1cncc1C1CCN(C(=O)c2ccc(-n3cccc3)cc2)CC1,335.18664,[M+H]+,45.0,test,Cn1cncc1C1CCN(C(=O)c2ccc(-n3cccc3)cc2)CC1 +539455,Cn1cncc1C1CCN(C(=O)c2ccc(-n3cccc3)cc2)CC1,335.18664,[M+H]+,20.0,test,Cn1cncc1C1CCN(C(=O)c2ccc(-n3cccc3)cc2)CC1 +539456,CN(CCCNC(=O)c1cccn1-c1cccnc1)c1ccccc1,335.18664,[M+H]+,20.0,test,CN(CCCNC(=O)c1cccn1-c1cccnc1)c1ccccc1 +539457,CN(CCCNC(=O)c1cccn1-c1cccnc1)c1ccccc1,335.18664,[M+H]+,20.0,test,CN(CCCNC(=O)c1cccn1-c1cccnc1)c1ccccc1 +539458,CN(CCCNC(=O)c1cccn1-c1cccnc1)c1ccccc1,335.18664,[M+H]+,60.0,test,CN(CCCNC(=O)c1cccn1-c1cccnc1)c1ccccc1 +539459,CN(CCCNC(=O)c1cccn1-c1cccnc1)c1ccccc1,335.18664,[M+H]+,30.0,test,CN(CCCNC(=O)c1cccn1-c1cccnc1)c1ccccc1 +539460,CN(CCCNC(=O)c1cccn1-c1cccnc1)c1ccccc1,335.18664,[M+H]+,20.0,test,CN(CCCNC(=O)c1cccn1-c1cccnc1)c1ccccc1 +539461,CN(CCCNC(=O)c1cccn1-c1cccnc1)c1ccccc1,335.18664,[M+H]+,60.0,test,CN(CCCNC(=O)c1cccn1-c1cccnc1)c1ccccc1 +539462,CN(CCCNC(=O)c1cccn1-c1cccnc1)c1ccccc1,335.18664,[M+H]+,30.0,test,CN(CCCNC(=O)c1cccn1-c1cccnc1)c1ccccc1 +539463,CN(CCCNC(=O)c1cccn1-c1cccnc1)c1ccccc1,335.18664,[M+H]+,20.0,test,CN(CCCNC(=O)c1cccn1-c1cccnc1)c1ccccc1 +539464,c1cnc2nc(C3CCN(Cc4cc(C5CC5)on4)CC3)ccc2c1,335.18664,[M+H]+,20.0,test,c1cnc2nc(C3CCN(Cc4cc(C5CC5)on4)CC3)ccc2c1 +539465,c1cnc2nc(C3CCN(Cc4cc(C5CC5)on4)CC3)ccc2c1,335.18664,[M+H]+,20.0,test,c1cnc2nc(C3CCN(Cc4cc(C5CC5)on4)CC3)ccc2c1 +539466,c1cnc2nc(C3CCN(Cc4cc(C5CC5)on4)CC3)ccc2c1,335.18664,[M+H]+,30.0,test,c1cnc2nc(C3CCN(Cc4cc(C5CC5)on4)CC3)ccc2c1 +539467,c1cnc2nc(C3CCN(Cc4cc(C5CC5)on4)CC3)ccc2c1,335.18664,[M+H]+,60.0,test,c1cnc2nc(C3CCN(Cc4cc(C5CC5)on4)CC3)ccc2c1 +539468,c1cnc2nc(C3CCN(Cc4cc(C5CC5)on4)CC3)ccc2c1,335.18664,[M+H]+,20.0,test,c1cnc2nc(C3CCN(Cc4cc(C5CC5)on4)CC3)ccc2c1 +539469,c1cnc2nc(C3CCN(Cc4cc(C5CC5)on4)CC3)ccc2c1,335.18664,[M+H]+,45.0,test,c1cnc2nc(C3CCN(Cc4cc(C5CC5)on4)CC3)ccc2c1 +539470,c1cnc2nc(C3CCN(Cc4cc(C5CC5)on4)CC3)ccc2c1,335.18664,[M+H]+,60.0,test,c1cnc2nc(C3CCN(Cc4cc(C5CC5)on4)CC3)ccc2c1 +539471,c1cnc2nc(C3CCN(Cc4cc(C5CC5)on4)CC3)ccc2c1,335.18664,[M+H]+,45.0,test,c1cnc2nc(C3CCN(Cc4cc(C5CC5)on4)CC3)ccc2c1 +539472,c1cnc2nc(C3CCN(Cc4cc(C5CC5)on4)CC3)ccc2c1,335.18664,[M+H]+,20.0,test,c1cnc2nc(C3CCN(Cc4cc(C5CC5)on4)CC3)ccc2c1 +539473,c1cnc2nc(C3CCN(Cc4cc(C5CC5)on4)CC3)ccc2c1,357.16858,[M+Na]+,30.0,test,c1cnc2nc(C3CCN(Cc4cc(C5CC5)on4)CC3)ccc2c1 +539474,c1cnc2nc(C3CCN(Cc4cc(C5CC5)on4)CC3)ccc2c1,357.16858,[M+Na]+,30.0,test,c1cnc2nc(C3CCN(Cc4cc(C5CC5)on4)CC3)ccc2c1 +539475,c1cnc2nc(C3CCN(Cc4cc(C5CC5)on4)CC3)ccc2c1,357.16858,[M+Na]+,20.0,test,c1cnc2nc(C3CCN(Cc4cc(C5CC5)on4)CC3)ccc2c1 +539476,c1cnc2nc(C3CCN(Cc4cc(C5CC5)on4)CC3)ccc2c1,357.16858,[M+Na]+,60.0,test,c1cnc2nc(C3CCN(Cc4cc(C5CC5)on4)CC3)ccc2c1 +539477,c1cnc2nc(C3CCN(Cc4cc(C5CC5)on4)CC3)ccc2c1,357.16858,[M+Na]+,30.0,test,c1cnc2nc(C3CCN(Cc4cc(C5CC5)on4)CC3)ccc2c1 +539478,Cc1cccnc1OCC1CCN(c2ncnc3ccccc23)CC1,335.18664,[M+H]+,20.0,test,Cc1cccnc1OCC1CCN(c2ncnc3ccccc23)CC1 +539479,Cc1cccnc1OCC1CCN(c2ncnc3ccccc23)CC1,335.18664,[M+H]+,20.0,test,Cc1cccnc1OCC1CCN(c2ncnc3ccccc23)CC1 +539480,Cc1cccnc1OCC1CCN(c2ncnc3ccccc23)CC1,335.18664,[M+H]+,60.0,test,Cc1cccnc1OCC1CCN(c2ncnc3ccccc23)CC1 +539481,Cc1cccnc1OCC1CCN(c2ncnc3ccccc23)CC1,335.18664,[M+H]+,30.0,test,Cc1cccnc1OCC1CCN(c2ncnc3ccccc23)CC1 +539482,Cc1cccnc1OCC1CCN(c2ncnc3ccccc23)CC1,335.18664,[M+H]+,20.0,test,Cc1cccnc1OCC1CCN(c2ncnc3ccccc23)CC1 +539483,Cc1cccnc1OCC1CCN(c2ncnc3ccccc23)CC1,335.18664,[M+H]+,30.0,test,Cc1cccnc1OCC1CCN(c2ncnc3ccccc23)CC1 +539484,Cc1cccnc1OCC1CCN(c2ncnc3ccccc23)CC1,335.18664,[M+H]+,60.0,test,Cc1cccnc1OCC1CCN(c2ncnc3ccccc23)CC1 +539485,Cc1cccnc1OCC1CCN(c2ncnc3ccccc23)CC1,335.18664,[M+H]+,20.0,test,Cc1cccnc1OCC1CCN(c2ncnc3ccccc23)CC1 +539486,Cc1ccccc1CCC(=O)NCc1ccc(-c2cnn(C)c2)nc1,335.18664,[M+H]+,20.0,test,Cc1ccccc1CCC(=O)NCc1ccc(-c2cnn(C)c2)nc1 +539487,Cc1ccccc1CCC(=O)NCc1ccc(-c2cnn(C)c2)nc1,335.18664,[M+H]+,20.0,test,Cc1ccccc1CCC(=O)NCc1ccc(-c2cnn(C)c2)nc1 +539488,Cc1ccccc1CCC(=O)NCc1ccc(-c2cnn(C)c2)nc1,335.18664,[M+H]+,45.0,test,Cc1ccccc1CCC(=O)NCc1ccc(-c2cnn(C)c2)nc1 +539489,Cc1ccccc1CCC(=O)NCc1ccc(-c2cnn(C)c2)nc1,335.18664,[M+H]+,60.0,test,Cc1ccccc1CCC(=O)NCc1ccc(-c2cnn(C)c2)nc1 +539490,Cc1ccccc1CCC(=O)NCc1ccc(-c2cnn(C)c2)nc1,335.18664,[M+H]+,20.0,test,Cc1ccccc1CCC(=O)NCc1ccc(-c2cnn(C)c2)nc1 +539491,Cc1ccccc1CCC(=O)NCc1ccc(-c2cnn(C)c2)nc1,335.18664,[M+H]+,60.0,test,Cc1ccccc1CCC(=O)NCc1ccc(-c2cnn(C)c2)nc1 +539492,Cc1ccccc1CCC(=O)NCc1ccc(-c2cnn(C)c2)nc1,335.18664,[M+H]+,20.0,test,Cc1ccccc1CCC(=O)NCc1ccc(-c2cnn(C)c2)nc1 +539493,Cc1ccc(C)c(N2CCN(C(=O)c3cn4ccccc4n3)CC2)c1,335.18664,[M+H]+,20.0,test,Cc1ccc(C)c(N2CCN(C(=O)c3cn4ccccc4n3)CC2)c1 +539494,Cc1ccc(C)c(N2CCN(C(=O)c3cn4ccccc4n3)CC2)c1,335.18664,[M+H]+,20.0,test,Cc1ccc(C)c(N2CCN(C(=O)c3cn4ccccc4n3)CC2)c1 +539495,Cc1ccc(C)c(N2CCN(C(=O)c3cn4ccccc4n3)CC2)c1,335.18664,[M+H]+,60.0,test,Cc1ccc(C)c(N2CCN(C(=O)c3cn4ccccc4n3)CC2)c1 +539496,Cc1ccc(C)c(N2CCN(C(=O)c3cn4ccccc4n3)CC2)c1,335.18664,[M+H]+,30.0,test,Cc1ccc(C)c(N2CCN(C(=O)c3cn4ccccc4n3)CC2)c1 +539497,Cc1ccc(C)c(N2CCN(C(=O)c3cn4ccccc4n3)CC2)c1,335.18664,[M+H]+,20.0,test,Cc1ccc(C)c(N2CCN(C(=O)c3cn4ccccc4n3)CC2)c1 +539498,Cc1ccc(C)c(N2CCN(C(=O)c3cn4ccccc4n3)CC2)c1,335.18664,[M+H]+,60.0,test,Cc1ccc(C)c(N2CCN(C(=O)c3cn4ccccc4n3)CC2)c1 +539499,Cc1ccc(C)c(N2CCN(C(=O)c3cn4ccccc4n3)CC2)c1,335.18664,[M+H]+,30.0,test,Cc1ccc(C)c(N2CCN(C(=O)c3cn4ccccc4n3)CC2)c1 +539500,Cc1ccc(C)c(N2CCN(C(=O)c3cn4ccccc4n3)CC2)c1,335.18664,[M+H]+,20.0,test,Cc1ccc(C)c(N2CCN(C(=O)c3cn4ccccc4n3)CC2)c1 +539501,Cc1ccc(CNc2nnc(N3CCOCC3)c3ccccc23)cc1,335.18664,[M+H]+,20.0,test,Cc1ccc(CNc2nnc(N3CCOCC3)c3ccccc23)cc1 +539502,Cc1ccc(CNc2nnc(N3CCOCC3)c3ccccc23)cc1,335.18664,[M+H]+,20.0,test,Cc1ccc(CNc2nnc(N3CCOCC3)c3ccccc23)cc1 +539503,Cc1ccc(CNc2nnc(N3CCOCC3)c3ccccc23)cc1,335.18664,[M+H]+,45.0,test,Cc1ccc(CNc2nnc(N3CCOCC3)c3ccccc23)cc1 +539504,Cc1ccc(CNc2nnc(N3CCOCC3)c3ccccc23)cc1,335.18664,[M+H]+,60.0,test,Cc1ccc(CNc2nnc(N3CCOCC3)c3ccccc23)cc1 +539505,Cc1ccc(CNc2nnc(N3CCOCC3)c3ccccc23)cc1,335.18664,[M+H]+,20.0,test,Cc1ccc(CNc2nnc(N3CCOCC3)c3ccccc23)cc1 +539506,Cc1ccc(CNc2nnc(N3CCOCC3)c3ccccc23)cc1,335.18664,[M+H]+,45.0,test,Cc1ccc(CNc2nnc(N3CCOCC3)c3ccccc23)cc1 +539507,Cc1ccc(CNc2nnc(N3CCOCC3)c3ccccc23)cc1,335.18664,[M+H]+,60.0,test,Cc1ccc(CNc2nnc(N3CCOCC3)c3ccccc23)cc1 +539508,Cc1ccc(CNc2nnc(N3CCOCC3)c3ccccc23)cc1,335.18664,[M+H]+,20.0,test,Cc1ccc(CNc2nnc(N3CCOCC3)c3ccccc23)cc1 +539509,Cn1ccc(CN2CCC(c3ccc4cccnc4n3)CC2)cc1=O,335.18664,[M+H]+,20.0,test,Cn1ccc(CN2CCC(c3ccc4cccnc4n3)CC2)cc1=O +539510,Cn1ccc(CN2CCC(c3ccc4cccnc4n3)CC2)cc1=O,335.18664,[M+H]+,20.0,test,Cn1ccc(CN2CCC(c3ccc4cccnc4n3)CC2)cc1=O +539511,Cn1ccc(CN2CCC(c3ccc4cccnc4n3)CC2)cc1=O,335.18664,[M+H]+,60.0,test,Cn1ccc(CN2CCC(c3ccc4cccnc4n3)CC2)cc1=O +539512,Cn1ccc(CN2CCC(c3ccc4cccnc4n3)CC2)cc1=O,335.18664,[M+H]+,30.0,test,Cn1ccc(CN2CCC(c3ccc4cccnc4n3)CC2)cc1=O +539513,Cn1ccc(CN2CCC(c3ccc4cccnc4n3)CC2)cc1=O,335.18664,[M+H]+,20.0,test,Cn1ccc(CN2CCC(c3ccc4cccnc4n3)CC2)cc1=O +539514,Cn1ccc(CN2CCC(c3ccc4cccnc4n3)CC2)cc1=O,335.18664,[M+H]+,45.0,test,Cn1ccc(CN2CCC(c3ccc4cccnc4n3)CC2)cc1=O +539515,Cn1ccc(CN2CCC(c3ccc4cccnc4n3)CC2)cc1=O,335.18664,[M+H]+,45.0,test,Cn1ccc(CN2CCC(c3ccc4cccnc4n3)CC2)cc1=O +539516,Cn1ccc(CN2CCC(c3ccc4cccnc4n3)CC2)cc1=O,335.18664,[M+H]+,60.0,test,Cn1ccc(CN2CCC(c3ccc4cccnc4n3)CC2)cc1=O +539517,Cn1ccc(CN2CCC(c3ccc4cccnc4n3)CC2)cc1=O,335.18664,[M+H]+,20.0,test,Cn1ccc(CN2CCC(c3ccc4cccnc4n3)CC2)cc1=O +539518,Cc1ccn2cc(C(=O)NCCN3CCc4ccccc4C3)nc2c1,335.18664,[M+H]+,20.0,test,Cc1ccn2cc(C(=O)NCCN3CCc4ccccc4C3)nc2c1 +539519,Cc1ccn2cc(C(=O)NCCN3CCc4ccccc4C3)nc2c1,335.18664,[M+H]+,20.0,test,Cc1ccn2cc(C(=O)NCCN3CCc4ccccc4C3)nc2c1 +539520,Cc1ccn2cc(C(=O)NCCN3CCc4ccccc4C3)nc2c1,335.18664,[M+H]+,60.0,test,Cc1ccn2cc(C(=O)NCCN3CCc4ccccc4C3)nc2c1 +539521,Cc1ccn2cc(C(=O)NCCN3CCc4ccccc4C3)nc2c1,335.18664,[M+H]+,30.0,test,Cc1ccn2cc(C(=O)NCCN3CCc4ccccc4C3)nc2c1 +539522,Cc1ccn2cc(C(=O)NCCN3CCc4ccccc4C3)nc2c1,335.18664,[M+H]+,20.0,test,Cc1ccn2cc(C(=O)NCCN3CCc4ccccc4C3)nc2c1 +539523,Cc1ccn2cc(C(=O)NCCN3CCc4ccccc4C3)nc2c1,335.18664,[M+H]+,60.0,test,Cc1ccn2cc(C(=O)NCCN3CCc4ccccc4C3)nc2c1 +539524,Cc1ccn2cc(C(=O)NCCN3CCc4ccccc4C3)nc2c1,335.18664,[M+H]+,30.0,test,Cc1ccn2cc(C(=O)NCCN3CCc4ccccc4C3)nc2c1 +539525,Cc1ccn2cc(C(=O)NCCN3CCc4ccccc4C3)nc2c1,335.18664,[M+H]+,20.0,test,Cc1ccn2cc(C(=O)NCCN3CCc4ccccc4C3)nc2c1 +539526,CCc1c(C)c(C#N)c2nc3ccccc3n2c1NCC1CCCO1,335.18664,[M+H]+,20.0,test,CCc1c(C)c(C#N)c2nc3ccccc3n2c1NCC1CCCO1 +539527,CCc1c(C)c(C#N)c2nc3ccccc3n2c1NCC1CCCO1,335.18664,[M+H]+,20.0,test,CCc1c(C)c(C#N)c2nc3ccccc3n2c1NCC1CCCO1 +539528,CCc1c(C)c(C#N)c2nc3ccccc3n2c1NCC1CCCO1,335.18664,[M+H]+,60.0,test,CCc1c(C)c(C#N)c2nc3ccccc3n2c1NCC1CCCO1 +539529,CCc1c(C)c(C#N)c2nc3ccccc3n2c1NCC1CCCO1,335.18664,[M+H]+,20.0,test,CCc1c(C)c(C#N)c2nc3ccccc3n2c1NCC1CCCO1 +539530,CCc1c(C)c(C#N)c2nc3ccccc3n2c1NCC1CCCO1,335.18664,[M+H]+,20.0,test,CCc1c(C)c(C#N)c2nc3ccccc3n2c1NCC1CCCO1 +539531,CCc1c(C)c(C#N)c2nc3ccccc3n2c1NCC1CCCO1,335.18664,[M+H]+,60.0,test,CCc1c(C)c(C#N)c2nc3ccccc3n2c1NCC1CCCO1 +539532,Cc1ccc(CN2CCCCC2c2nc(-c3ccncc3)no2)cc1,335.18664,[M+H]+,20.0,test,Cc1ccc(CN2CCCCC2c2nc(-c3ccncc3)no2)cc1 +539533,Cc1ccc(CN2CCCCC2c2nc(-c3ccncc3)no2)cc1,335.18664,[M+H]+,20.0,test,Cc1ccc(CN2CCCCC2c2nc(-c3ccncc3)no2)cc1 +539534,Cc1ccc(CN2CCCCC2c2nc(-c3ccncc3)no2)cc1,335.18664,[M+H]+,60.0,test,Cc1ccc(CN2CCCCC2c2nc(-c3ccncc3)no2)cc1 +539535,Cc1ccc(CN2CCCCC2c2nc(-c3ccncc3)no2)cc1,335.18664,[M+H]+,15.0,test,Cc1ccc(CN2CCCCC2c2nc(-c3ccncc3)no2)cc1 +539536,Cc1ccc(CN2CCCCC2c2nc(-c3ccncc3)no2)cc1,335.18664,[M+H]+,20.0,test,Cc1ccc(CN2CCCCC2c2nc(-c3ccncc3)no2)cc1 +539537,Cc1ccccc1CCC(=O)NCc1cncc(-c2ccnn2C)c1,335.18664,[M+H]+,20.0,test,Cc1ccccc1CCC(=O)NCc1cncc(-c2ccnn2C)c1 +539538,Cc1ccccc1CCC(=O)NCc1cncc(-c2ccnn2C)c1,335.18664,[M+H]+,20.0,test,Cc1ccccc1CCC(=O)NCc1cncc(-c2ccnn2C)c1 +539539,Cc1ccccc1CCC(=O)NCc1cncc(-c2ccnn2C)c1,335.18664,[M+H]+,45.0,test,Cc1ccccc1CCC(=O)NCc1cncc(-c2ccnn2C)c1 +539540,Cc1ccccc1CCC(=O)NCc1cncc(-c2ccnn2C)c1,335.18664,[M+H]+,60.0,test,Cc1ccccc1CCC(=O)NCc1cncc(-c2ccnn2C)c1 +539541,Cc1ccccc1CCC(=O)NCc1cncc(-c2ccnn2C)c1,335.18664,[M+H]+,20.0,test,Cc1ccccc1CCC(=O)NCc1cncc(-c2ccnn2C)c1 +539542,CCC(C(=O)N1CCc2c(cnc3cc(C)nn23)C1)c1ccccc1,335.18664,[M+H]+,20.0,test,CCC(C(=O)N1CCc2c(cnc3cc(C)nn23)C1)c1ccccc1 +539543,CCC(C(=O)N1CCc2c(cnc3cc(C)nn23)C1)c1ccccc1,335.18664,[M+H]+,20.0,test,CCC(C(=O)N1CCc2c(cnc3cc(C)nn23)C1)c1ccccc1 +539544,CCC(C(=O)N1CCc2c(cnc3cc(C)nn23)C1)c1ccccc1,335.18664,[M+H]+,45.0,test,CCC(C(=O)N1CCc2c(cnc3cc(C)nn23)C1)c1ccccc1 +539545,CCC(C(=O)N1CCc2c(cnc3cc(C)nn23)C1)c1ccccc1,335.18664,[M+H]+,60.0,test,CCC(C(=O)N1CCc2c(cnc3cc(C)nn23)C1)c1ccccc1 +539546,CCC(C(=O)N1CCc2c(cnc3cc(C)nn23)C1)c1ccccc1,335.18664,[M+H]+,20.0,test,CCC(C(=O)N1CCc2c(cnc3cc(C)nn23)C1)c1ccccc1 +539547,CCC(C(=O)N1CCc2c(cnc3cc(C)nn23)C1)c1ccccc1,335.18664,[M+H]+,60.0,test,CCC(C(=O)N1CCc2c(cnc3cc(C)nn23)C1)c1ccccc1 +539548,CCC(C(=O)N1CCc2c(cnc3cc(C)nn23)C1)c1ccccc1,335.18664,[M+H]+,45.0,test,CCC(C(=O)N1CCc2c(cnc3cc(C)nn23)C1)c1ccccc1 +539549,CCC(C(=O)N1CCc2c(cnc3cc(C)nn23)C1)c1ccccc1,335.18664,[M+H]+,20.0,test,CCC(C(=O)N1CCc2c(cnc3cc(C)nn23)C1)c1ccccc1 +539550,CCC(C(=O)NCc1cc(-c2ccccn2)nn1C)c1ccccc1,335.18664,[M+H]+,20.0,test,CCC(C(=O)NCc1cc(-c2ccccn2)nn1C)c1ccccc1 +539551,CCC(C(=O)NCc1cc(-c2ccccn2)nn1C)c1ccccc1,335.18664,[M+H]+,20.0,test,CCC(C(=O)NCc1cc(-c2ccccn2)nn1C)c1ccccc1 +539552,CCC(C(=O)NCc1cc(-c2ccccn2)nn1C)c1ccccc1,335.18664,[M+H]+,45.0,test,CCC(C(=O)NCc1cc(-c2ccccn2)nn1C)c1ccccc1 +539553,CCC(C(=O)NCc1cc(-c2ccccn2)nn1C)c1ccccc1,335.18664,[M+H]+,60.0,test,CCC(C(=O)NCc1cc(-c2ccccn2)nn1C)c1ccccc1 +539554,CCC(C(=O)NCc1cc(-c2ccccn2)nn1C)c1ccccc1,335.18664,[M+H]+,20.0,test,CCC(C(=O)NCc1cc(-c2ccccn2)nn1C)c1ccccc1 +539555,CCC(C(=O)NCc1cc(-c2ccccn2)nn1C)c1ccccc1,335.18664,[M+H]+,60.0,test,CCC(C(=O)NCc1cc(-c2ccccn2)nn1C)c1ccccc1 +539556,CCC(C(=O)NCc1cc(-c2ccccn2)nn1C)c1ccccc1,335.18664,[M+H]+,20.0,test,CCC(C(=O)NCc1cc(-c2ccccn2)nn1C)c1ccccc1 +539557,CCC(C(=O)NCc1cc(-c2ccccn2)nn1C)c1ccccc1,335.18664,[M+H]+,45.0,test,CCC(C(=O)NCc1cc(-c2ccccn2)nn1C)c1ccccc1 +539558,Cc1cnc(OCC2CCCN(c3ccnc4ccccc34)C2)nc1,335.18664,[M+H]+,20.0,test,Cc1cnc(OCC2CCCN(c3ccnc4ccccc34)C2)nc1 +539559,Cc1cnc(OCC2CCCN(c3ccnc4ccccc34)C2)nc1,335.18664,[M+H]+,20.0,test,Cc1cnc(OCC2CCCN(c3ccnc4ccccc34)C2)nc1 +539560,Cc1cnc(OCC2CCCN(c3ccnc4ccccc34)C2)nc1,335.18664,[M+H]+,45.0,test,Cc1cnc(OCC2CCCN(c3ccnc4ccccc34)C2)nc1 +539561,Cc1cnc(OCC2CCCN(c3ccnc4ccccc34)C2)nc1,335.18664,[M+H]+,60.0,test,Cc1cnc(OCC2CCCN(c3ccnc4ccccc34)C2)nc1 +539562,Cc1cnc(OCC2CCCN(c3ccnc4ccccc34)C2)nc1,335.18664,[M+H]+,20.0,test,Cc1cnc(OCC2CCCN(c3ccnc4ccccc34)C2)nc1 +539563,Cc1cnc(OCC2CCCN(c3ccnc4ccccc34)C2)nc1,335.18664,[M+H]+,45.0,test,Cc1cnc(OCC2CCCN(c3ccnc4ccccc34)C2)nc1 +539564,Cc1cnc(OCC2CCCN(c3ccnc4ccccc34)C2)nc1,335.18664,[M+H]+,60.0,test,Cc1cnc(OCC2CCCN(c3ccnc4ccccc34)C2)nc1 +539565,Cc1cnc(OCC2CCCN(c3ccnc4ccccc34)C2)nc1,335.18664,[M+H]+,20.0,test,Cc1cnc(OCC2CCCN(c3ccnc4ccccc34)C2)nc1 +539566,Cc1ccc2nc(C(=O)N3CCN(c4ccccc4C)CC3)cn2c1,335.18664,[M+H]+,20.0,test,Cc1ccc2nc(C(=O)N3CCN(c4ccccc4C)CC3)cn2c1 +539567,Cc1ccc2nc(C(=O)N3CCN(c4ccccc4C)CC3)cn2c1,335.18664,[M+H]+,20.0,test,Cc1ccc2nc(C(=O)N3CCN(c4ccccc4C)CC3)cn2c1 +539568,Cc1ccc2nc(C(=O)N3CCN(c4ccccc4C)CC3)cn2c1,335.18664,[M+H]+,60.0,test,Cc1ccc2nc(C(=O)N3CCN(c4ccccc4C)CC3)cn2c1 +539569,Cc1ccc2nc(C(=O)N3CCN(c4ccccc4C)CC3)cn2c1,335.18664,[M+H]+,30.0,test,Cc1ccc2nc(C(=O)N3CCN(c4ccccc4C)CC3)cn2c1 +539570,Cc1ccc2nc(C(=O)N3CCN(c4ccccc4C)CC3)cn2c1,335.18664,[M+H]+,20.0,test,Cc1ccc2nc(C(=O)N3CCN(c4ccccc4C)CC3)cn2c1 +539571,CC(C(=O)NC1CCc2c1ccc(Cl)c2)N1C(=O)C2CCCCC2C1=O,373.13244,[M-H]-,30.0,test,CC(C(=O)NC1CCc2cc(Cl)ccc21)N1C(=O)C2CCCCC2C1=O +539572,CC(C(=O)NC1CCc2c1ccc(Cl)c2)N1C(=O)C2CCCCC2C1=O,373.13244,[M-H]-,30.0,test,CC(C(=O)NC1CCc2cc(Cl)ccc21)N1C(=O)C2CCCCC2C1=O +539573,CC(C(=O)NC1CCc2c1ccc(Cl)c2)N1C(=O)C2CCCCC2C1=O,373.13244,[M-H]-,60.0,test,CC(C(=O)NC1CCc2cc(Cl)ccc21)N1C(=O)C2CCCCC2C1=O +539574,CC(C(=O)NC1CCc2c1ccc(Cl)c2)N1C(=O)C2CCCCC2C1=O,373.13244,[M-H]-,20.0,test,CC(C(=O)NC1CCc2cc(Cl)ccc21)N1C(=O)C2CCCCC2C1=O +539575,CC(C(=O)NC1CCc2c1ccc(Cl)c2)N1C(=O)C2CCCCC2C1=O,373.13244,[M-H]-,30.0,test,CC(C(=O)NC1CCc2cc(Cl)ccc21)N1C(=O)C2CCCCC2C1=O +539576,CC(C(=O)NC1CCc2c1ccc(Cl)c2)N1C(=O)C2CCCCC2C1=O,419.13792,[M+FA]-,20.0,test,CC(C(=O)NC1CCc2cc(Cl)ccc21)N1C(=O)C2CCCCC2C1=O +539577,CC(C(=O)NC1CCc2c1ccc(Cl)c2)N1C(=O)C2CCCCC2C1=O,419.13792,[M+FA]-,20.0,test,CC(C(=O)NC1CCc2cc(Cl)ccc21)N1C(=O)C2CCCCC2C1=O +539578,CC(C(=O)NC1CCc2c1ccc(Cl)c2)N1C(=O)C2CCCCC2C1=O,419.13792,[M+FA]-,60.0,test,CC(C(=O)NC1CCc2cc(Cl)ccc21)N1C(=O)C2CCCCC2C1=O +539579,CC(C(=O)NC1CCc2c1ccc(Cl)c2)N1C(=O)C2CCCCC2C1=O,419.13792,[M+FA]-,15.0,test,CC(C(=O)NC1CCc2cc(Cl)ccc21)N1C(=O)C2CCCCC2C1=O +539580,CC(C(=O)NC1CCc2c1ccc(Cl)c2)N1C(=O)C2CCCCC2C1=O,419.13792,[M+FA]-,20.0,test,CC(C(=O)NC1CCc2cc(Cl)ccc21)N1C(=O)C2CCCCC2C1=O +539581,CC(C(=O)NC1CCc2c1ccc(Cl)c2)N1C(=O)C2CCCCC2C1=O,375.147,[M+H]+,20.0,test,CC(C(=O)NC1CCc2cc(Cl)ccc21)N1C(=O)C2CCCCC2C1=O +539582,CC(C(=O)NC1CCc2c1ccc(Cl)c2)N1C(=O)C2CCCCC2C1=O,375.147,[M+H]+,20.0,test,CC(C(=O)NC1CCc2cc(Cl)ccc21)N1C(=O)C2CCCCC2C1=O +539583,CC(C(=O)NC1CCc2c1ccc(Cl)c2)N1C(=O)C2CCCCC2C1=O,375.147,[M+H]+,60.0,test,CC(C(=O)NC1CCc2cc(Cl)ccc21)N1C(=O)C2CCCCC2C1=O +539584,CC(C(=O)NC1CCc2c1ccc(Cl)c2)N1C(=O)C2CCCCC2C1=O,375.147,[M+H]+,15.0,test,CC(C(=O)NC1CCc2cc(Cl)ccc21)N1C(=O)C2CCCCC2C1=O +539585,CC(C(=O)NC1CCc2c1ccc(Cl)c2)N1C(=O)C2CCCCC2C1=O,375.147,[M+H]+,20.0,test,CC(C(=O)NC1CCc2cc(Cl)ccc21)N1C(=O)C2CCCCC2C1=O +539586,COc1ccc(CC(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1OC,375.147,[M+H]+,20.0,test,COc1ccc(CC(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1OC +539587,COc1ccc(CC(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1OC,375.147,[M+H]+,20.0,test,COc1ccc(CC(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1OC +539588,COc1ccc(CC(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1OC,375.147,[M+H]+,60.0,test,COc1ccc(CC(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1OC +539589,COc1ccc(CC(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1OC,375.147,[M+H]+,30.0,test,COc1ccc(CC(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1OC +539590,COc1ccc(CC(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1OC,375.147,[M+H]+,20.0,test,COc1ccc(CC(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1OC +539591,COc1ccc(CC(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1OC,375.147,[M+H]+,60.0,test,COc1ccc(CC(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1OC +539592,COc1ccc(CC(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1OC,375.147,[M+H]+,30.0,test,COc1ccc(CC(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1OC +539593,COc1ccc(CC(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1OC,375.147,[M+H]+,20.0,test,COc1ccc(CC(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1OC +539594,CCOc1cc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(F)cc3)CC2)ccc1,405.12898,[M-H]-,20.0,test,CCOc1cccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(F)cc3)CC2)c1 +539595,CCOc1cc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(F)cc3)CC2)ccc1,405.12898,[M-H]-,20.0,test,CCOc1cccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(F)cc3)CC2)c1 +539596,CCOc1cc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(F)cc3)CC2)ccc1,405.12898,[M-H]-,60.0,test,CCOc1cccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(F)cc3)CC2)c1 +539597,CCOc1cc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(F)cc3)CC2)ccc1,405.12898,[M-H]-,30.0,test,CCOc1cccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(F)cc3)CC2)c1 +539598,CCOc1cc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(F)cc3)CC2)ccc1,405.12898,[M-H]-,20.0,test,CCOc1cccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(F)cc3)CC2)c1 +539599,CCOc1cc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(F)cc3)CC2)ccc1,451.13446,[M+FA]-,20.0,test,CCOc1cccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(F)cc3)CC2)c1 +539600,CCOc1cc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(F)cc3)CC2)ccc1,451.13446,[M+FA]-,20.0,test,CCOc1cccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(F)cc3)CC2)c1 +539601,CCOc1cc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(F)cc3)CC2)ccc1,451.13446,[M+FA]-,60.0,test,CCOc1cccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(F)cc3)CC2)c1 +539602,CCOc1cc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(F)cc3)CC2)ccc1,451.13446,[M+FA]-,15.0,test,CCOc1cccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(F)cc3)CC2)c1 +539603,CCOc1cc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(F)cc3)CC2)ccc1,451.13446,[M+FA]-,20.0,test,CCOc1cccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(F)cc3)CC2)c1 +539604,CCOc1cc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(F)cc3)CC2)ccc1,407.14353,[M+H]+,20.0,test,CCOc1cccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(F)cc3)CC2)c1 +539605,CCOc1cc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(F)cc3)CC2)ccc1,407.14353,[M+H]+,20.0,test,CCOc1cccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(F)cc3)CC2)c1 +539606,CCOc1cc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(F)cc3)CC2)ccc1,407.14353,[M+H]+,60.0,test,CCOc1cccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(F)cc3)CC2)c1 +539607,CCOc1cc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(F)cc3)CC2)ccc1,407.14353,[M+H]+,30.0,test,CCOc1cccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(F)cc3)CC2)c1 +539608,CCOc1cc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(F)cc3)CC2)ccc1,407.14353,[M+H]+,20.0,test,CCOc1cccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(F)cc3)CC2)c1 +539609,CN(C)CCC=C1c2ccccc2CCc2ccccc12,278.19033,[M+H]+,20.0,test,CN(C)CCC=C1c2ccccc2CCc2ccccc21 +539610,CN(C)CCC=C1c2ccccc2CCc2ccccc12,278.19033,[M+H]+,20.0,test,CN(C)CCC=C1c2ccccc2CCc2ccccc21 +539611,CN(C)CCC=C1c2ccccc2CCc2ccccc12,278.19033,[M+H]+,60.0,test,CN(C)CCC=C1c2ccccc2CCc2ccccc21 +539612,CN(C)CCC=C1c2ccccc2CCc2ccccc12,278.19033,[M+H]+,30.0,test,CN(C)CCC=C1c2ccccc2CCc2ccccc21 +539613,CN(C)CCC=C1c2ccccc2CCc2ccccc12,278.19033,[M+H]+,20.0,test,CN(C)CCC=C1c2ccccc2CCc2ccccc21 +539614,CN(C)CCC=C1c2ccccc2CCc2ccccc12,278.19033,[M+H]+,60.0,test,CN(C)CCC=C1c2ccccc2CCc2ccccc21 +539615,CN(C)CCC=C1c2ccccc2CCc2ccccc12,278.19033,[M+H]+,30.0,test,CN(C)CCC=C1c2ccccc2CCc2ccccc21 +539616,CN(C)CCC=C1c2ccccc2CCc2ccccc12,278.19033,[M+H]+,20.0,test,CN(C)CCC=C1c2ccccc2CCc2ccccc21 +539617,CNCCCC12CCC(c3ccccc31)c1ccccc12,278.19033,[M+H]+,20.0,test,CNCCCC12CCC(c3ccccc31)c1ccccc12 +539618,CNCCCC12CCC(c3ccccc31)c1ccccc12,278.19033,[M+H]+,20.0,test,CNCCCC12CCC(c3ccccc31)c1ccccc12 +539619,CNCCCC12CCC(c3ccccc31)c1ccccc12,278.19033,[M+H]+,60.0,test,CNCCCC12CCC(c3ccccc31)c1ccccc12 +539620,CNCCCC12CCC(c3ccccc31)c1ccccc12,278.19033,[M+H]+,20.0,test,CNCCCC12CCC(c3ccccc31)c1ccccc12 +539621,CNCCCC12CCC(c3ccccc31)c1ccccc12,278.19033,[M+H]+,45.0,test,CNCCCC12CCC(c3ccccc31)c1ccccc12 +539622,CNCCCC12CCC(c3ccccc31)c1ccccc12,278.19033,[M+H]+,60.0,test,CNCCCC12CCC(c3ccccc31)c1ccccc12 +539623,CNCCCC12CCC(c3ccccc31)c1ccccc12,278.19033,[M+H]+,20.0,test,CNCCCC12CCC(c3ccccc31)c1ccccc12 +539624,CNCCCC12CCC(c3ccccc31)c1ccccc12,278.19033,[M+H]+,45.0,test,CNCCCC12CCC(c3ccccc31)c1ccccc12 +539625,CN(C)CCC=C1c2ccccc2CCc2ccccc12,278.19033,[M+H]+,20.0,test,CN(C)CCC=C1c2ccccc2CCc2ccccc21 +539626,CN(C)CCC=C1c2ccccc2CCc2ccccc12,278.19033,[M+H]+,20.0,test,CN(C)CCC=C1c2ccccc2CCc2ccccc21 +539627,CN(C)CCC=C1c2ccccc2CCc2ccccc12,278.19033,[M+H]+,60.0,test,CN(C)CCC=C1c2ccccc2CCc2ccccc21 +539628,CN(C)CCC=C1c2ccccc2CCc2ccccc12,278.19033,[M+H]+,30.0,test,CN(C)CCC=C1c2ccccc2CCc2ccccc21 +539629,CN(C)CCC=C1c2ccccc2CCc2ccccc12,278.19033,[M+H]+,20.0,test,CN(C)CCC=C1c2ccccc2CCc2ccccc21 +539630,CN(C)CCC=C1c2ccccc2CCc2ccccc12,278.19033,[M+H]+,60.0,test,CN(C)CCC=C1c2ccccc2CCc2ccccc21 +539631,CN(C)CCC=C1c2ccccc2CCc2ccccc12,278.19033,[M+H]+,30.0,test,CN(C)CCC=C1c2ccccc2CCc2ccccc21 +539632,CN(C)CCC=C1c2ccccc2CCc2ccccc12,278.19033,[M+H]+,20.0,test,CN(C)CCC=C1c2ccccc2CCc2ccccc21 +539633,CNCCCC12CCC(c3ccccc31)c1ccccc12,278.19033,[M+H]+,20.0,test,CNCCCC12CCC(c3ccccc31)c1ccccc12 +539634,CNCCCC12CCC(c3ccccc31)c1ccccc12,278.19033,[M+H]+,20.0,test,CNCCCC12CCC(c3ccccc31)c1ccccc12 +539635,CNCCCC12CCC(c3ccccc31)c1ccccc12,278.19033,[M+H]+,60.0,test,CNCCCC12CCC(c3ccccc31)c1ccccc12 +539636,CNCCCC12CCC(c3ccccc31)c1ccccc12,278.19033,[M+H]+,30.0,test,CNCCCC12CCC(c3ccccc31)c1ccccc12 +539637,CNCCCC12CCC(c3ccccc31)c1ccccc12,278.19033,[M+H]+,20.0,test,CNCCCC12CCC(c3ccccc31)c1ccccc12 +539638,CNCCCC12CCC(c3ccccc31)c1ccccc12,278.19033,[M+H]+,60.0,test,CNCCCC12CCC(c3ccccc31)c1ccccc12 +539639,CNCCCC12CCC(c3ccccc31)c1ccccc12,278.19033,[M+H]+,30.0,test,CNCCCC12CCC(c3ccccc31)c1ccccc12 +539640,CNCCCC12CCC(c3ccccc31)c1ccccc12,278.19033,[M+H]+,20.0,test,CNCCCC12CCC(c3ccccc31)c1ccccc12 +539641,CC(=O)Nc1nc(C)c(-c2cc3c(C(=O)N([C@@H](C)C4CC4)C3)c(S(C)(=O)=O)c2)s1,432.10572,[M-H]-,20.0,test,CC(=O)Nc1nc(C)c(-c2cc3c(c(S(C)(=O)=O)c2)C(=O)N([C@@H](C)C2CC2)C3)s1 +539642,CC(=O)Nc1nc(C)c(-c2cc3c(C(=O)N([C@@H](C)C4CC4)C3)c(S(C)(=O)=O)c2)s1,432.10572,[M-H]-,20.0,test,CC(=O)Nc1nc(C)c(-c2cc3c(c(S(C)(=O)=O)c2)C(=O)N([C@@H](C)C2CC2)C3)s1 +539643,CC(=O)Nc1nc(C)c(-c2cc3c(C(=O)N([C@@H](C)C4CC4)C3)c(S(C)(=O)=O)c2)s1,432.10572,[M-H]-,60.0,test,CC(=O)Nc1nc(C)c(-c2cc3c(c(S(C)(=O)=O)c2)C(=O)N([C@@H](C)C2CC2)C3)s1 +539644,CC(=O)Nc1nc(C)c(-c2cc3c(C(=O)N([C@@H](C)C4CC4)C3)c(S(C)(=O)=O)c2)s1,432.10572,[M-H]-,20.0,test,CC(=O)Nc1nc(C)c(-c2cc3c(c(S(C)(=O)=O)c2)C(=O)N([C@@H](C)C2CC2)C3)s1 +539645,CC(=O)Nc1nc(C)c(-c2cc3c(C(=O)N([C@@H](C)C4CC4)C3)c(S(C)(=O)=O)c2)s1,432.10572,[M-H]-,45.0,test,CC(=O)Nc1nc(C)c(-c2cc3c(c(S(C)(=O)=O)c2)C(=O)N([C@@H](C)C2CC2)C3)s1 +539646,CC(=O)Nc1nc(C)c(-c2cc3c(C(=O)N([C@@H](C)C4CC4)C3)c(S(C)(=O)=O)c2)s1,432.10572,[M-H]-,60.0,test,CC(=O)Nc1nc(C)c(-c2cc3c(c(S(C)(=O)=O)c2)C(=O)N([C@@H](C)C2CC2)C3)s1 +539647,CC(=O)Nc1nc(C)c(-c2cc3c(C(=O)N([C@@H](C)C4CC4)C3)c(S(C)(=O)=O)c2)s1,432.10572,[M-H]-,20.0,test,CC(=O)Nc1nc(C)c(-c2cc3c(c(S(C)(=O)=O)c2)C(=O)N([C@@H](C)C2CC2)C3)s1 +539648,CC(=O)Nc1nc(C)c(-c2cc3c(C(=O)N([C@@H](C)C4CC4)C3)c(S(C)(=O)=O)c2)s1,432.10572,[M-H]-,45.0,test,CC(=O)Nc1nc(C)c(-c2cc3c(c(S(C)(=O)=O)c2)C(=O)N([C@@H](C)C2CC2)C3)s1 +539649,CC(=O)Nc1nc(C)c(-c2cc3c(C(=O)N([C@@H](C)C4CC4)C3)c(S(C)(=O)=O)c2)s1,434.12027,[M+H]+,20.0,test,CC(=O)Nc1nc(C)c(-c2cc3c(c(S(C)(=O)=O)c2)C(=O)N([C@@H](C)C2CC2)C3)s1 +539650,CC(=O)Nc1nc(C)c(-c2cc3c(C(=O)N([C@@H](C)C4CC4)C3)c(S(C)(=O)=O)c2)s1,434.12027,[M+H]+,20.0,test,CC(=O)Nc1nc(C)c(-c2cc3c(c(S(C)(=O)=O)c2)C(=O)N([C@@H](C)C2CC2)C3)s1 +539651,CC(=O)Nc1nc(C)c(-c2cc3c(C(=O)N([C@@H](C)C4CC4)C3)c(S(C)(=O)=O)c2)s1,434.12027,[M+H]+,60.0,test,CC(=O)Nc1nc(C)c(-c2cc3c(c(S(C)(=O)=O)c2)C(=O)N([C@@H](C)C2CC2)C3)s1 +539652,CC(=O)Nc1nc(C)c(-c2cc3c(C(=O)N([C@@H](C)C4CC4)C3)c(S(C)(=O)=O)c2)s1,434.12027,[M+H]+,20.0,test,CC(=O)Nc1nc(C)c(-c2cc3c(c(S(C)(=O)=O)c2)C(=O)N([C@@H](C)C2CC2)C3)s1 +539653,CC(=O)Nc1nc(C)c(-c2cc3c(C(=O)N([C@@H](C)C4CC4)C3)c(S(C)(=O)=O)c2)s1,434.12027,[M+H]+,45.0,test,CC(=O)Nc1nc(C)c(-c2cc3c(c(S(C)(=O)=O)c2)C(=O)N([C@@H](C)C2CC2)C3)s1 +539654,CC(=O)Nc1nc(C)c(-c2cc3c(C(=O)N([C@@H](C)C4CC4)C3)c(S(C)(=O)=O)c2)s1,434.12027,[M+H]+,60.0,test,CC(=O)Nc1nc(C)c(-c2cc3c(c(S(C)(=O)=O)c2)C(=O)N([C@@H](C)C2CC2)C3)s1 +539655,CC(=O)Nc1nc(C)c(-c2cc3c(C(=O)N([C@@H](C)C4CC4)C3)c(S(C)(=O)=O)c2)s1,434.12027,[M+H]+,20.0,test,CC(=O)Nc1nc(C)c(-c2cc3c(c(S(C)(=O)=O)c2)C(=O)N([C@@H](C)C2CC2)C3)s1 +539656,CC(=O)Nc1nc(C)c(-c2cc3c(C(=O)N([C@@H](C)C4CC4)C3)c(S(C)(=O)=O)c2)s1,434.12027,[M+H]+,45.0,test,CC(=O)Nc1nc(C)c(-c2cc3c(c(S(C)(=O)=O)c2)C(=O)N([C@@H](C)C2CC2)C3)s1 +539657,COc1ccc(NC(=O)C2CCCN2C(=O)C(C)NC(=O)c2ccco2)cc1,384.1565,[M-H]-,20.0,test,COc1ccc(NC(=O)C2CCCN2C(=O)C(C)NC(=O)c2ccco2)cc1 +539658,COc1ccc(NC(=O)C2CCCN2C(=O)C(C)NC(=O)c2ccco2)cc1,384.1565,[M-H]-,20.0,test,COc1ccc(NC(=O)C2CCCN2C(=O)C(C)NC(=O)c2ccco2)cc1 +539659,COc1ccc(NC(=O)C2CCCN2C(=O)C(C)NC(=O)c2ccco2)cc1,384.1565,[M-H]-,60.0,test,COc1ccc(NC(=O)C2CCCN2C(=O)C(C)NC(=O)c2ccco2)cc1 +539660,COc1ccc(NC(=O)C2CCCN2C(=O)C(C)NC(=O)c2ccco2)cc1,384.1565,[M-H]-,30.0,test,COc1ccc(NC(=O)C2CCCN2C(=O)C(C)NC(=O)c2ccco2)cc1 +539661,COc1ccc(NC(=O)C2CCCN2C(=O)C(C)NC(=O)c2ccco2)cc1,384.1565,[M-H]-,20.0,test,COc1ccc(NC(=O)C2CCCN2C(=O)C(C)NC(=O)c2ccco2)cc1 +539662,COc1ccc(NC(=O)C2CCCN2C(=O)C(C)NC(=O)c2ccco2)cc1,386.17105,[M+H]+,20.0,test,COc1ccc(NC(=O)C2CCCN2C(=O)C(C)NC(=O)c2ccco2)cc1 +539663,COc1ccc(NC(=O)C2CCCN2C(=O)C(C)NC(=O)c2ccco2)cc1,386.17105,[M+H]+,20.0,test,COc1ccc(NC(=O)C2CCCN2C(=O)C(C)NC(=O)c2ccco2)cc1 +539664,COc1ccc(NC(=O)C2CCCN2C(=O)C(C)NC(=O)c2ccco2)cc1,386.17105,[M+H]+,15.0,test,COc1ccc(NC(=O)C2CCCN2C(=O)C(C)NC(=O)c2ccco2)cc1 +539665,COc1ccc(NC(=O)C2CCCN2C(=O)C(C)NC(=O)c2ccco2)cc1,386.17105,[M+H]+,60.0,test,COc1ccc(NC(=O)C2CCCN2C(=O)C(C)NC(=O)c2ccco2)cc1 +539666,COc1ccc(NC(=O)C2CCCN2C(=O)C(C)NC(=O)c2ccco2)cc1,386.17105,[M+H]+,20.0,test,COc1ccc(NC(=O)C2CCCN2C(=O)C(C)NC(=O)c2ccco2)cc1 +539667,COc1cnc(OC2CCN(C(=O)C3Oc4ccccc4OC3C)CC2)nc1,386.17105,[M+H]+,20.0,test,COc1cnc(OC2CCN(C(=O)C3Oc4ccccc4OC3C)CC2)nc1 +539668,COc1cnc(OC2CCN(C(=O)C3Oc4ccccc4OC3C)CC2)nc1,386.17105,[M+H]+,20.0,test,COc1cnc(OC2CCN(C(=O)C3Oc4ccccc4OC3C)CC2)nc1 +539669,COc1cnc(OC2CCN(C(=O)C3Oc4ccccc4OC3C)CC2)nc1,386.17105,[M+H]+,60.0,test,COc1cnc(OC2CCN(C(=O)C3Oc4ccccc4OC3C)CC2)nc1 +539670,COc1cnc(OC2CCN(C(=O)C3Oc4ccccc4OC3C)CC2)nc1,386.17105,[M+H]+,15.0,test,COc1cnc(OC2CCN(C(=O)C3Oc4ccccc4OC3C)CC2)nc1 +539671,COc1cnc(OC2CCN(C(=O)C3Oc4ccccc4OC3C)CC2)nc1,386.17105,[M+H]+,20.0,test,COc1cnc(OC2CCN(C(=O)C3Oc4ccccc4OC3C)CC2)nc1 +539672,COc1cnc(OC2CCN(C(=O)C3Oc4ccccc4OC3C)CC2)nc1,386.17105,[M+H]+,20.0,test,COc1cnc(OC2CCN(C(=O)C3Oc4ccccc4OC3C)CC2)nc1 +539673,COc1cnc(OC2CCN(C(=O)C3Oc4ccccc4OC3C)CC2)nc1,386.17105,[M+H]+,15.0,test,COc1cnc(OC2CCN(C(=O)C3Oc4ccccc4OC3C)CC2)nc1 +539674,COc1cnc(OC2CCN(C(=O)C3Oc4ccccc4OC3C)CC2)nc1,386.17105,[M+H]+,60.0,test,COc1cnc(OC2CCN(C(=O)C3Oc4ccccc4OC3C)CC2)nc1 +539675,Cn1cc(-c2cnc(OC3CCN(C(=O)c4cnn5c4OCCC5)CC3)nc2)cn1,410.19351,[M+H]+,20.0,test,Cn1cc(-c2cnc(OC3CCN(C(=O)c4cnn5c4OCCC5)CC3)nc2)cn1 +539676,Cn1cc(-c2cnc(OC3CCN(C(=O)c4cnn5c4OCCC5)CC3)nc2)cn1,410.19351,[M+H]+,20.0,test,Cn1cc(-c2cnc(OC3CCN(C(=O)c4cnn5c4OCCC5)CC3)nc2)cn1 +539677,Cn1cc(-c2cnc(OC3CCN(C(=O)c4cnn5c4OCCC5)CC3)nc2)cn1,410.19351,[M+H]+,15.0,test,Cn1cc(-c2cnc(OC3CCN(C(=O)c4cnn5c4OCCC5)CC3)nc2)cn1 +539678,Cn1cc(-c2cnc(OC3CCN(C(=O)c4cnn5c4OCCC5)CC3)nc2)cn1,410.19351,[M+H]+,60.0,test,Cn1cc(-c2cnc(OC3CCN(C(=O)c4cnn5c4OCCC5)CC3)nc2)cn1 +539679,Cn1cc(-c2cnc(OC3CCN(C(=O)c4cnn5c4OCCC5)CC3)nc2)cn1,410.19351,[M+H]+,30.0,test,Cn1cc(-c2cnc(OC3CCN(C(=O)c4cnn5c4OCCC5)CC3)nc2)cn1 +539680,Cn1cc(-c2cnc(OC3CCN(C(=O)c4cnn5c4OCCC5)CC3)nc2)cn1,410.19351,[M+H]+,20.0,test,Cn1cc(-c2cnc(OC3CCN(C(=O)c4cnn5c4OCCC5)CC3)nc2)cn1 +539681,Cn1cc(-c2cnc(OC3CCN(C(=O)c4cnn5c4OCCC5)CC3)nc2)cn1,410.19351,[M+H]+,20.0,test,Cn1cc(-c2cnc(OC3CCN(C(=O)c4cnn5c4OCCC5)CC3)nc2)cn1 +539682,Cn1cc(-c2cnc(OC3CCN(C(=O)c4cnn5c4OCCC5)CC3)nc2)cn1,410.19351,[M+H]+,60.0,test,Cn1cc(-c2cnc(OC3CCN(C(=O)c4cnn5c4OCCC5)CC3)nc2)cn1 +539683,CCOc1ccc2ccccc2c1C(=O)N1CCC(SCC(=O)OC)C1,374.14205,[M+H]+,20.0,test,CCOc1ccc2ccccc2c1C(=O)N1CCC(SCC(=O)OC)C1 +539684,CCOc1ccc2ccccc2c1C(=O)N1CCC(SCC(=O)OC)C1,374.14205,[M+H]+,20.0,test,CCOc1ccc2ccccc2c1C(=O)N1CCC(SCC(=O)OC)C1 +539685,CCOc1ccc2ccccc2c1C(=O)N1CCC(SCC(=O)OC)C1,374.14205,[M+H]+,15.0,test,CCOc1ccc2ccccc2c1C(=O)N1CCC(SCC(=O)OC)C1 +539686,CCOc1ccc2ccccc2c1C(=O)N1CCC(SCC(=O)OC)C1,374.14205,[M+H]+,60.0,test,CCOc1ccc2ccccc2c1C(=O)N1CCC(SCC(=O)OC)C1 +539687,CCOc1ccc2ccccc2c1C(=O)N1CCC(SCC(=O)OC)C1,374.14205,[M+H]+,30.0,test,CCOc1ccc2ccccc2c1C(=O)N1CCC(SCC(=O)OC)C1 +539688,CCOc1ccc2ccccc2c1C(=O)N1CCC(SCC(=O)OC)C1,374.14205,[M+H]+,20.0,test,CCOc1ccc2ccccc2c1C(=O)N1CCC(SCC(=O)OC)C1 +539689,CCOc1ccc2ccccc2c1C(=O)N1CCC(SCC(=O)OC)C1,374.14205,[M+H]+,60.0,test,CCOc1ccc2ccccc2c1C(=O)N1CCC(SCC(=O)OC)C1 +539690,CCOc1ccc2ccccc2c1C(=O)N1CCC(SCC(=O)OC)C1,374.14205,[M+H]+,20.0,test,CCOc1ccc2ccccc2c1C(=O)N1CCC(SCC(=O)OC)C1 +539691,COc1ccc(N(C(=O)C2CCCCC2)S(=O)(=O)c2ccccc2)cc1,374.14205,[M+H]+,20.0,test,COc1ccc(N(C(=O)C2CCCCC2)S(=O)(=O)c2ccccc2)cc1 +539692,COc1ccc(N(C(=O)C2CCCCC2)S(=O)(=O)c2ccccc2)cc1,374.14205,[M+H]+,20.0,test,COc1ccc(N(C(=O)C2CCCCC2)S(=O)(=O)c2ccccc2)cc1 +539693,COc1ccc(N(C(=O)C2CCCCC2)S(=O)(=O)c2ccccc2)cc1,374.14205,[M+H]+,60.0,test,COc1ccc(N(C(=O)C2CCCCC2)S(=O)(=O)c2ccccc2)cc1 +539694,COc1ccc(N(C(=O)C2CCCCC2)S(=O)(=O)c2ccccc2)cc1,374.14205,[M+H]+,30.0,test,COc1ccc(N(C(=O)C2CCCCC2)S(=O)(=O)c2ccccc2)cc1 +539695,COc1ccc(N(C(=O)C2CCCCC2)S(=O)(=O)c2ccccc2)cc1,374.14205,[M+H]+,20.0,test,COc1ccc(N(C(=O)C2CCCCC2)S(=O)(=O)c2ccccc2)cc1 +539696,COc1ccc(N(C(=O)C2CCCCC2)S(=O)(=O)c2ccccc2)cc1,374.14205,[M+H]+,30.0,test,COc1ccc(N(C(=O)C2CCCCC2)S(=O)(=O)c2ccccc2)cc1 +539697,COc1ccc(N(C(=O)C2CCCCC2)S(=O)(=O)c2ccccc2)cc1,374.14205,[M+H]+,60.0,test,COc1ccc(N(C(=O)C2CCCCC2)S(=O)(=O)c2ccccc2)cc1 +539698,COc1ccc(N(C(=O)C2CCCCC2)S(=O)(=O)c2ccccc2)cc1,374.14205,[M+H]+,20.0,test,COc1ccc(N(C(=O)C2CCCCC2)S(=O)(=O)c2ccccc2)cc1 +539699,COc1c(OC)cc2c(c1)CCN(CCc1ccc(Cl)cc1)C2C,346.15683,[M+H]+,20.0,test,COc1cc2c(cc1OC)C(C)N(CCc1ccc(Cl)cc1)CC2 +539700,COc1c(OC)cc2c(c1)CCN(CCc1ccc(Cl)cc1)C2C,346.15683,[M+H]+,20.0,test,COc1cc2c(cc1OC)C(C)N(CCc1ccc(Cl)cc1)CC2 +539701,COc1c(OC)cc2c(c1)CCN(CCc1ccc(Cl)cc1)C2C,346.15683,[M+H]+,60.0,test,COc1cc2c(cc1OC)C(C)N(CCc1ccc(Cl)cc1)CC2 +539702,COc1c(OC)cc2c(c1)CCN(CCc1ccc(Cl)cc1)C2C,346.15683,[M+H]+,20.0,test,COc1cc2c(cc1OC)C(C)N(CCc1ccc(Cl)cc1)CC2 +539703,COc1c(OC)cc2c(c1)CCN(CCc1ccc(Cl)cc1)C2C,346.15683,[M+H]+,45.0,test,COc1cc2c(cc1OC)C(C)N(CCc1ccc(Cl)cc1)CC2 +539704,COc1c(OC)cc2c(c1)CCN(CCc1ccc(Cl)cc1)C2C,346.15683,[M+H]+,60.0,test,COc1cc2c(cc1OC)C(C)N(CCc1ccc(Cl)cc1)CC2 +539705,COc1c(OC)cc2c(c1)CCN(CCc1ccc(Cl)cc1)C2C,346.15683,[M+H]+,20.0,test,COc1cc2c(cc1OC)C(C)N(CCc1ccc(Cl)cc1)CC2 +539706,COc1c(OC)cc2c(c1)CCN(CCc1ccc(Cl)cc1)C2C,346.15683,[M+H]+,45.0,test,COc1cc2c(cc1OC)C(C)N(CCc1ccc(Cl)cc1)CC2 +539707,CC(C)(C)c1ccc(C(=O)NCCC(O)c2cccc(Cl)c2)cc1,344.14228,[M-H]-,20.0,test,CC(C)(C)c1ccc(C(=O)NCCC(O)c2cccc(Cl)c2)cc1 +539708,CC(C)(C)c1ccc(C(=O)NCCC(O)c2cccc(Cl)c2)cc1,344.14228,[M-H]-,20.0,test,CC(C)(C)c1ccc(C(=O)NCCC(O)c2cccc(Cl)c2)cc1 +539709,CC(C)(C)c1ccc(C(=O)NCCC(O)c2cccc(Cl)c2)cc1,344.14228,[M-H]-,60.0,test,CC(C)(C)c1ccc(C(=O)NCCC(O)c2cccc(Cl)c2)cc1 +539710,CC(C)(C)c1ccc(C(=O)NCCC(O)c2cccc(Cl)c2)cc1,344.14228,[M-H]-,30.0,test,CC(C)(C)c1ccc(C(=O)NCCC(O)c2cccc(Cl)c2)cc1 +539711,CC(C)(C)c1ccc(C(=O)NCCC(O)c2cccc(Cl)c2)cc1,344.14228,[M-H]-,20.0,test,CC(C)(C)c1ccc(C(=O)NCCC(O)c2cccc(Cl)c2)cc1 +539712,CC(C)(C)c1ccc(C(=O)NCCC(O)c2cccc(Cl)c2)cc1,344.14228,[M-H]-,30.0,test,CC(C)(C)c1ccc(C(=O)NCCC(O)c2cccc(Cl)c2)cc1 +539713,CC(C)(C)c1ccc(C(=O)NCCC(O)c2cccc(Cl)c2)cc1,344.14228,[M-H]-,20.0,test,CC(C)(C)c1ccc(C(=O)NCCC(O)c2cccc(Cl)c2)cc1 +539714,CC(C)(C)c1ccc(C(=O)NCCC(O)c2cccc(Cl)c2)cc1,344.14228,[M-H]-,60.0,test,CC(C)(C)c1ccc(C(=O)NCCC(O)c2cccc(Cl)c2)cc1 +539715,CC(C)(C)c1ccc(C(=O)NCCC(O)c2cccc(Cl)c2)cc1,390.14776,[M+FA]-,20.0,test,CC(C)(C)c1ccc(C(=O)NCCC(O)c2cccc(Cl)c2)cc1 +539716,CC(C)(C)c1ccc(C(=O)NCCC(O)c2cccc(Cl)c2)cc1,390.14776,[M+FA]-,20.0,test,CC(C)(C)c1ccc(C(=O)NCCC(O)c2cccc(Cl)c2)cc1 +539717,CC(C)(C)c1ccc(C(=O)NCCC(O)c2cccc(Cl)c2)cc1,390.14776,[M+FA]-,60.0,test,CC(C)(C)c1ccc(C(=O)NCCC(O)c2cccc(Cl)c2)cc1 +539718,CC(C)(C)c1ccc(C(=O)NCCC(O)c2cccc(Cl)c2)cc1,390.14776,[M+FA]-,15.0,test,CC(C)(C)c1ccc(C(=O)NCCC(O)c2cccc(Cl)c2)cc1 +539719,CC(C)(C)c1ccc(C(=O)NCCC(O)c2cccc(Cl)c2)cc1,390.14776,[M+FA]-,20.0,test,CC(C)(C)c1ccc(C(=O)NCCC(O)c2cccc(Cl)c2)cc1 +539720,CC(C)(C)c1ccc(C(=O)NCCC(O)c2cccc(Cl)c2)cc1,328.14627,[M+H-H2O]+,20.0,test,CC(C)(C)c1ccc(C(=O)NCCC(O)c2cccc(Cl)c2)cc1 +539721,CC(C)(C)c1ccc(C(=O)NCCC(O)c2cccc(Cl)c2)cc1,328.14627,[M+H-H2O]+,20.0,test,CC(C)(C)c1ccc(C(=O)NCCC(O)c2cccc(Cl)c2)cc1 +539722,CC(C)(C)c1ccc(C(=O)NCCC(O)c2cccc(Cl)c2)cc1,328.14627,[M+H-H2O]+,60.0,test,CC(C)(C)c1ccc(C(=O)NCCC(O)c2cccc(Cl)c2)cc1 +539723,CC(C)(C)c1ccc(C(=O)NCCC(O)c2cccc(Cl)c2)cc1,328.14627,[M+H-H2O]+,30.0,test,CC(C)(C)c1ccc(C(=O)NCCC(O)c2cccc(Cl)c2)cc1 +539724,CC(C)(C)c1ccc(C(=O)NCCC(O)c2cccc(Cl)c2)cc1,328.14627,[M+H-H2O]+,20.0,test,CC(C)(C)c1ccc(C(=O)NCCC(O)c2cccc(Cl)c2)cc1 +539725,CC(C)(C)c1ccc(C(=O)NCCC(O)c2cccc(Cl)c2)cc1,346.15683,[M+H]+,20.0,test,CC(C)(C)c1ccc(C(=O)NCCC(O)c2cccc(Cl)c2)cc1 +539726,CC(C)(C)c1ccc(C(=O)NCCC(O)c2cccc(Cl)c2)cc1,346.15683,[M+H]+,20.0,test,CC(C)(C)c1ccc(C(=O)NCCC(O)c2cccc(Cl)c2)cc1 +539727,CC(C)(C)c1ccc(C(=O)NCCC(O)c2cccc(Cl)c2)cc1,346.15683,[M+H]+,60.0,test,CC(C)(C)c1ccc(C(=O)NCCC(O)c2cccc(Cl)c2)cc1 +539728,CC(C)(C)c1ccc(C(=O)NCCC(O)c2cccc(Cl)c2)cc1,346.15683,[M+H]+,15.0,test,CC(C)(C)c1ccc(C(=O)NCCC(O)c2cccc(Cl)c2)cc1 +539729,CC(C)(C)c1ccc(C(=O)NCCC(O)c2cccc(Cl)c2)cc1,346.15683,[M+H]+,20.0,test,CC(C)(C)c1ccc(C(=O)NCCC(O)c2cccc(Cl)c2)cc1 +539730,CC1CCCCN1CC(=O)Nc1cc(NC(=O)c2c(C(F)F)n(C)nc2)c(F)cc1,422.18093,[M-H]-,20.0,test,CC1CCCCN1CC(=O)Nc1ccc(F)c(NC(=O)c2cnn(C)c2C(F)F)c1 +539731,CC1CCCCN1CC(=O)Nc1cc(NC(=O)c2c(C(F)F)n(C)nc2)c(F)cc1,422.18093,[M-H]-,20.0,test,CC1CCCCN1CC(=O)Nc1ccc(F)c(NC(=O)c2cnn(C)c2C(F)F)c1 +539732,CC1CCCCN1CC(=O)Nc1cc(NC(=O)c2c(C(F)F)n(C)nc2)c(F)cc1,422.18093,[M-H]-,60.0,test,CC1CCCCN1CC(=O)Nc1ccc(F)c(NC(=O)c2cnn(C)c2C(F)F)c1 +539733,CC1CCCCN1CC(=O)Nc1cc(NC(=O)c2c(C(F)F)n(C)nc2)c(F)cc1,422.18093,[M-H]-,30.0,test,CC1CCCCN1CC(=O)Nc1ccc(F)c(NC(=O)c2cnn(C)c2C(F)F)c1 +539734,CC1CCCCN1CC(=O)Nc1cc(NC(=O)c2c(C(F)F)n(C)nc2)c(F)cc1,422.18093,[M-H]-,20.0,test,CC1CCCCN1CC(=O)Nc1ccc(F)c(NC(=O)c2cnn(C)c2C(F)F)c1 +539735,CC1CCCCN1CC(=O)Nc1cc(NC(=O)c2c(C(F)F)n(C)nc2)c(F)cc1,424.19549,[M+H]+,20.0,test,CC1CCCCN1CC(=O)Nc1ccc(F)c(NC(=O)c2cnn(C)c2C(F)F)c1 +539736,CC1CCCCN1CC(=O)Nc1cc(NC(=O)c2c(C(F)F)n(C)nc2)c(F)cc1,424.19549,[M+H]+,20.0,test,CC1CCCCN1CC(=O)Nc1ccc(F)c(NC(=O)c2cnn(C)c2C(F)F)c1 +539737,CC1CCCCN1CC(=O)Nc1cc(NC(=O)c2c(C(F)F)n(C)nc2)c(F)cc1,424.19549,[M+H]+,60.0,test,CC1CCCCN1CC(=O)Nc1ccc(F)c(NC(=O)c2cnn(C)c2C(F)F)c1 +539738,CC1CCCCN1CC(=O)Nc1cc(NC(=O)c2c(C(F)F)n(C)nc2)c(F)cc1,424.19549,[M+H]+,20.0,test,CC1CCCCN1CC(=O)Nc1ccc(F)c(NC(=O)c2cnn(C)c2C(F)F)c1 +539739,CC1CCCCN1CC(=O)Nc1cc(NC(=O)c2c(C(F)F)n(C)nc2)c(F)cc1,424.19549,[M+H]+,45.0,test,CC1CCCCN1CC(=O)Nc1ccc(F)c(NC(=O)c2cnn(C)c2C(F)F)c1 +539740,CC1CCCCN1CC(=O)Nc1cc(NC(=O)c2c(C(F)F)n(C)nc2)c(F)cc1,422.18093,[M-H]-,20.0,test,CC1CCCCN1CC(=O)Nc1ccc(F)c(NC(=O)c2cnn(C)c2C(F)F)c1 +539741,CC1CCCCN1CC(=O)Nc1cc(NC(=O)c2c(C(F)F)n(C)nc2)c(F)cc1,422.18093,[M-H]-,20.0,test,CC1CCCCN1CC(=O)Nc1ccc(F)c(NC(=O)c2cnn(C)c2C(F)F)c1 +539742,CC1CCCCN1CC(=O)Nc1cc(NC(=O)c2c(C(F)F)n(C)nc2)c(F)cc1,422.18093,[M-H]-,60.0,test,CC1CCCCN1CC(=O)Nc1ccc(F)c(NC(=O)c2cnn(C)c2C(F)F)c1 +539743,CC1CCCCN1CC(=O)Nc1cc(NC(=O)c2c(C(F)F)n(C)nc2)c(F)cc1,422.18093,[M-H]-,30.0,test,CC1CCCCN1CC(=O)Nc1ccc(F)c(NC(=O)c2cnn(C)c2C(F)F)c1 +539744,CC1CCCCN1CC(=O)Nc1cc(NC(=O)c2c(C(F)F)n(C)nc2)c(F)cc1,422.18093,[M-H]-,20.0,test,CC1CCCCN1CC(=O)Nc1ccc(F)c(NC(=O)c2cnn(C)c2C(F)F)c1 +539745,CC1CCCCN1CC(=O)Nc1cc(NC(=O)c2c(C(F)F)n(C)nc2)c(F)cc1,422.18093,[M-H]-,60.0,test,CC1CCCCN1CC(=O)Nc1ccc(F)c(NC(=O)c2cnn(C)c2C(F)F)c1 +539746,CC1CCCCN1CC(=O)Nc1cc(NC(=O)c2c(C(F)F)n(C)nc2)c(F)cc1,422.18093,[M-H]-,30.0,test,CC1CCCCN1CC(=O)Nc1ccc(F)c(NC(=O)c2cnn(C)c2C(F)F)c1 +539747,CC1CCCCN1CC(=O)Nc1cc(NC(=O)c2c(C(F)F)n(C)nc2)c(F)cc1,422.18093,[M-H]-,20.0,test,CC1CCCCN1CC(=O)Nc1ccc(F)c(NC(=O)c2cnn(C)c2C(F)F)c1 +539748,CC1CCCCN1CC(=O)Nc1cc(NC(=O)c2c(C(F)F)n(C)nc2)c(F)cc1,458.15761,[M+Cl]-,20.0,test,CC1CCCCN1CC(=O)Nc1ccc(F)c(NC(=O)c2cnn(C)c2C(F)F)c1 +539749,CC1CCCCN1CC(=O)Nc1cc(NC(=O)c2c(C(F)F)n(C)nc2)c(F)cc1,458.15761,[M+Cl]-,20.0,test,CC1CCCCN1CC(=O)Nc1ccc(F)c(NC(=O)c2cnn(C)c2C(F)F)c1 +539750,CC1CCCCN1CC(=O)Nc1cc(NC(=O)c2c(C(F)F)n(C)nc2)c(F)cc1,458.15761,[M+Cl]-,60.0,test,CC1CCCCN1CC(=O)Nc1ccc(F)c(NC(=O)c2cnn(C)c2C(F)F)c1 +539751,CC1CCCCN1CC(=O)Nc1cc(NC(=O)c2c(C(F)F)n(C)nc2)c(F)cc1,458.15761,[M+Cl]-,15.0,test,CC1CCCCN1CC(=O)Nc1ccc(F)c(NC(=O)c2cnn(C)c2C(F)F)c1 +539752,CC1CCCCN1CC(=O)Nc1cc(NC(=O)c2c(C(F)F)n(C)nc2)c(F)cc1,458.15761,[M+Cl]-,20.0,test,CC1CCCCN1CC(=O)Nc1ccc(F)c(NC(=O)c2cnn(C)c2C(F)F)c1 +539753,CC1CCCCN1CC(=O)Nc1cc(NC(=O)c2c(C(F)F)n(C)nc2)c(F)cc1,422.18093,[M-H]-,20.0,test,CC1CCCCN1CC(=O)Nc1ccc(F)c(NC(=O)c2cnn(C)c2C(F)F)c1 +539754,CC1CCCCN1CC(=O)Nc1cc(NC(=O)c2c(C(F)F)n(C)nc2)c(F)cc1,422.18093,[M-H]-,20.0,test,CC1CCCCN1CC(=O)Nc1ccc(F)c(NC(=O)c2cnn(C)c2C(F)F)c1 +539755,CC1CCCCN1CC(=O)Nc1cc(NC(=O)c2c(C(F)F)n(C)nc2)c(F)cc1,422.18093,[M-H]-,60.0,test,CC1CCCCN1CC(=O)Nc1ccc(F)c(NC(=O)c2cnn(C)c2C(F)F)c1 +539756,CC1CCCCN1CC(=O)Nc1cc(NC(=O)c2c(C(F)F)n(C)nc2)c(F)cc1,422.18093,[M-H]-,30.0,test,CC1CCCCN1CC(=O)Nc1ccc(F)c(NC(=O)c2cnn(C)c2C(F)F)c1 +539757,CC1CCCCN1CC(=O)Nc1cc(NC(=O)c2c(C(F)F)n(C)nc2)c(F)cc1,422.18093,[M-H]-,20.0,test,CC1CCCCN1CC(=O)Nc1ccc(F)c(NC(=O)c2cnn(C)c2C(F)F)c1 +539758,CC1CCCCN1CC(=O)Nc1cc(NC(=O)c2c(C(F)F)n(C)nc2)c(F)cc1,422.18093,[M-H]-,60.0,test,CC1CCCCN1CC(=O)Nc1ccc(F)c(NC(=O)c2cnn(C)c2C(F)F)c1 +539759,CC1CCCCN1CC(=O)Nc1cc(NC(=O)c2c(C(F)F)n(C)nc2)c(F)cc1,422.18093,[M-H]-,30.0,test,CC1CCCCN1CC(=O)Nc1ccc(F)c(NC(=O)c2cnn(C)c2C(F)F)c1 +539760,CC1CCCCN1CC(=O)Nc1cc(NC(=O)c2c(C(F)F)n(C)nc2)c(F)cc1,422.18093,[M-H]-,20.0,test,CC1CCCCN1CC(=O)Nc1ccc(F)c(NC(=O)c2cnn(C)c2C(F)F)c1 +539761,CC1CCCCN1CC(=O)Nc1cc(NC(=O)c2c(C(F)F)n(C)nc2)c(F)cc1,458.15761,[M+Cl]-,20.0,test,CC1CCCCN1CC(=O)Nc1ccc(F)c(NC(=O)c2cnn(C)c2C(F)F)c1 +539762,CC1CCCCN1CC(=O)Nc1cc(NC(=O)c2c(C(F)F)n(C)nc2)c(F)cc1,458.15761,[M+Cl]-,20.0,test,CC1CCCCN1CC(=O)Nc1ccc(F)c(NC(=O)c2cnn(C)c2C(F)F)c1 +539763,CC1CCCCN1CC(=O)Nc1cc(NC(=O)c2c(C(F)F)n(C)nc2)c(F)cc1,458.15761,[M+Cl]-,60.0,test,CC1CCCCN1CC(=O)Nc1ccc(F)c(NC(=O)c2cnn(C)c2C(F)F)c1 +539764,CC1CCCCN1CC(=O)Nc1cc(NC(=O)c2c(C(F)F)n(C)nc2)c(F)cc1,458.15761,[M+Cl]-,15.0,test,CC1CCCCN1CC(=O)Nc1ccc(F)c(NC(=O)c2cnn(C)c2C(F)F)c1 +539765,CC1CCCCN1CC(=O)Nc1cc(NC(=O)c2c(C(F)F)n(C)nc2)c(F)cc1,458.15761,[M+Cl]-,20.0,test,CC1CCCCN1CC(=O)Nc1ccc(F)c(NC(=O)c2cnn(C)c2C(F)F)c1 +539766,CC1CCCCN1CC(=O)Nc1cc(NC(=O)c2c(C(F)F)n(C)nc2)c(F)cc1,424.19549,[M+H]+,20.0,test,CC1CCCCN1CC(=O)Nc1ccc(F)c(NC(=O)c2cnn(C)c2C(F)F)c1 +539767,CC1CCCCN1CC(=O)Nc1cc(NC(=O)c2c(C(F)F)n(C)nc2)c(F)cc1,424.19549,[M+H]+,20.0,test,CC1CCCCN1CC(=O)Nc1ccc(F)c(NC(=O)c2cnn(C)c2C(F)F)c1 +539768,CC1CCCCN1CC(=O)Nc1cc(NC(=O)c2c(C(F)F)n(C)nc2)c(F)cc1,424.19549,[M+H]+,60.0,test,CC1CCCCN1CC(=O)Nc1ccc(F)c(NC(=O)c2cnn(C)c2C(F)F)c1 +539769,CC1CCCCN1CC(=O)Nc1cc(NC(=O)c2c(C(F)F)n(C)nc2)c(F)cc1,424.19549,[M+H]+,20.0,test,CC1CCCCN1CC(=O)Nc1ccc(F)c(NC(=O)c2cnn(C)c2C(F)F)c1 +539770,CC1CCCCN1CC(=O)Nc1cc(NC(=O)c2c(C(F)F)n(C)nc2)c(F)cc1,424.19549,[M+H]+,45.0,test,CC1CCCCN1CC(=O)Nc1ccc(F)c(NC(=O)c2cnn(C)c2C(F)F)c1 +539771,CC1CCCCN1CC(=O)Nc1cc(NC(=O)c2c(C(F)F)n(C)nc2)c(F)cc1,424.19549,[M+H]+,60.0,test,CC1CCCCN1CC(=O)Nc1ccc(F)c(NC(=O)c2cnn(C)c2C(F)F)c1 +539772,CC1CCCCN1CC(=O)Nc1cc(NC(=O)c2c(C(F)F)n(C)nc2)c(F)cc1,424.19549,[M+H]+,20.0,test,CC1CCCCN1CC(=O)Nc1ccc(F)c(NC(=O)c2cnn(C)c2C(F)F)c1 +539773,CC1CCCCN1CC(=O)Nc1cc(NC(=O)c2c(C(F)F)n(C)nc2)c(F)cc1,424.19549,[M+H]+,45.0,test,CC1CCCCN1CC(=O)Nc1ccc(F)c(NC(=O)c2cnn(C)c2C(F)F)c1 +539774,CC1CCCCN1CC(=O)Nc1cc(NC(=O)c2c(C(F)F)n(C)nc2)c(F)cc1,424.19549,[M+H]+,20.0,test,CC1CCCCN1CC(=O)Nc1ccc(F)c(NC(=O)c2cnn(C)c2C(F)F)c1 +539775,CC1CCCCN1CC(=O)Nc1cc(NC(=O)c2c(C(F)F)n(C)nc2)c(F)cc1,424.19549,[M+H]+,20.0,test,CC1CCCCN1CC(=O)Nc1ccc(F)c(NC(=O)c2cnn(C)c2C(F)F)c1 +539776,CC1CCCCN1CC(=O)Nc1cc(NC(=O)c2c(C(F)F)n(C)nc2)c(F)cc1,424.19549,[M+H]+,60.0,test,CC1CCCCN1CC(=O)Nc1ccc(F)c(NC(=O)c2cnn(C)c2C(F)F)c1 +539777,CC1CCCCN1CC(=O)Nc1cc(NC(=O)c2c(C(F)F)n(C)nc2)c(F)cc1,424.19549,[M+H]+,20.0,test,CC1CCCCN1CC(=O)Nc1ccc(F)c(NC(=O)c2cnn(C)c2C(F)F)c1 +539778,CC1CCCCN1CC(=O)Nc1cc(NC(=O)c2c(C(F)F)n(C)nc2)c(F)cc1,424.19549,[M+H]+,45.0,test,CC1CCCCN1CC(=O)Nc1ccc(F)c(NC(=O)c2cnn(C)c2C(F)F)c1 +539779,CC1CCCCN1CC(=O)Nc1cc(NC(=O)c2c(C(F)F)n(C)nc2)c(F)cc1,424.19549,[M+H]+,60.0,test,CC1CCCCN1CC(=O)Nc1ccc(F)c(NC(=O)c2cnn(C)c2C(F)F)c1 +539780,CC1CCCCN1CC(=O)Nc1cc(NC(=O)c2c(C(F)F)n(C)nc2)c(F)cc1,424.19549,[M+H]+,20.0,test,CC1CCCCN1CC(=O)Nc1ccc(F)c(NC(=O)c2cnn(C)c2C(F)F)c1 +539781,CC1CCCCN1CC(=O)Nc1cc(NC(=O)c2c(C(F)F)n(C)nc2)c(F)cc1,424.19549,[M+H]+,45.0,test,CC1CCCCN1CC(=O)Nc1ccc(F)c(NC(=O)c2cnn(C)c2C(F)F)c1 +539782,CC(C)n1nc(-c2cc(OC(F)(F)F)c(N)nc2)cc1C1[C@H]2CN(C3COC3)C[C@@H]12,424.19549,[M+H]+,20.0,test,CC(C)n1nc(-c2cnc(N)c(OC(F)(F)F)c2)cc1C1[C@H]2CN(C3COC3)C[C@@H]12 +539783,CC(C)n1nc(-c2cc(OC(F)(F)F)c(N)nc2)cc1C1[C@H]2CN(C3COC3)C[C@@H]12,424.19549,[M+H]+,20.0,test,CC(C)n1nc(-c2cnc(N)c(OC(F)(F)F)c2)cc1C1[C@H]2CN(C3COC3)C[C@@H]12 +539784,CC(C)n1nc(-c2cc(OC(F)(F)F)c(N)nc2)cc1C1[C@H]2CN(C3COC3)C[C@@H]12,424.19549,[M+H]+,60.0,test,CC(C)n1nc(-c2cnc(N)c(OC(F)(F)F)c2)cc1C1[C@H]2CN(C3COC3)C[C@@H]12 +539785,CC(C)n1nc(-c2cc(OC(F)(F)F)c(N)nc2)cc1C1[C@H]2CN(C3COC3)C[C@@H]12,424.19549,[M+H]+,20.0,test,CC(C)n1nc(-c2cnc(N)c(OC(F)(F)F)c2)cc1C1[C@H]2CN(C3COC3)C[C@@H]12 +539786,CC(C)n1nc(-c2cc(OC(F)(F)F)c(N)nc2)cc1C1[C@H]2CN(C3COC3)C[C@@H]12,424.19549,[M+H]+,45.0,test,CC(C)n1nc(-c2cnc(N)c(OC(F)(F)F)c2)cc1C1[C@H]2CN(C3COC3)C[C@@H]12 +539787,CCC(CC)C(=O)Nc1nc2ccccc2n1CCc1ccccn1,337.20229,[M+H]+,20.0,test,CCC(CC)C(=O)Nc1nc2ccccc2n1CCc1ccccn1 +539788,CCC(CC)C(=O)Nc1nc2ccccc2n1CCc1ccccn1,337.20229,[M+H]+,20.0,test,CCC(CC)C(=O)Nc1nc2ccccc2n1CCc1ccccn1 +539789,CCC(CC)C(=O)Nc1nc2ccccc2n1CCc1ccccn1,337.20229,[M+H]+,60.0,test,CCC(CC)C(=O)Nc1nc2ccccc2n1CCc1ccccn1 +539790,CCC(CC)C(=O)Nc1nc2ccccc2n1CCc1ccccn1,337.20229,[M+H]+,30.0,test,CCC(CC)C(=O)Nc1nc2ccccc2n1CCc1ccccn1 +539791,CCC(CC)C(=O)Nc1nc2ccccc2n1CCc1ccccn1,337.20229,[M+H]+,20.0,test,CCC(CC)C(=O)Nc1nc2ccccc2n1CCc1ccccn1 +539792,CCC(CC)C(=O)Nc1nc2ccccc2n1CCc1ccccn1,337.20229,[M+H]+,60.0,test,CCC(CC)C(=O)Nc1nc2ccccc2n1CCc1ccccn1 +539793,CCC(CC)C(=O)Nc1nc2ccccc2n1CCc1ccccn1,337.20229,[M+H]+,30.0,test,CCC(CC)C(=O)Nc1nc2ccccc2n1CCc1ccccn1 +539794,CCC(CC)C(=O)Nc1nc2ccccc2n1CCc1ccccn1,337.20229,[M+H]+,20.0,test,CCC(CC)C(=O)Nc1nc2ccccc2n1CCc1ccccn1 +539795,CCC(CC)C(=O)Nc1nc2ccccc2n1CCc1ccccn1,359.18423,[M+Na]+,30.0,test,CCC(CC)C(=O)Nc1nc2ccccc2n1CCc1ccccn1 +539796,CCC(CC)C(=O)Nc1nc2ccccc2n1CCc1ccccn1,359.18423,[M+Na]+,30.0,test,CCC(CC)C(=O)Nc1nc2ccccc2n1CCc1ccccn1 +539797,CCC(CC)C(=O)Nc1nc2ccccc2n1CCc1ccccn1,359.18423,[M+Na]+,20.0,test,CCC(CC)C(=O)Nc1nc2ccccc2n1CCc1ccccn1 +539798,CCC(CC)C(=O)Nc1nc2ccccc2n1CCc1ccccn1,359.18423,[M+Na]+,30.0,test,CCC(CC)C(=O)Nc1nc2ccccc2n1CCc1ccccn1 +539799,CC(C)Cn1c(-c2cc(C(=O)NC(C)C)ccc2)nc2c1nccc2,381.19321,[M+FA]-,20.0,test,CC(C)Cn1c(-c2cccc(C(=O)NC(C)C)c2)nc2cccnc21 +539800,CC(C)Cn1c(-c2cc(C(=O)NC(C)C)ccc2)nc2c1nccc2,381.19321,[M+FA]-,20.0,test,CC(C)Cn1c(-c2cccc(C(=O)NC(C)C)c2)nc2cccnc21 +539801,CC(C)Cn1c(-c2cc(C(=O)NC(C)C)ccc2)nc2c1nccc2,381.19321,[M+FA]-,60.0,test,CC(C)Cn1c(-c2cccc(C(=O)NC(C)C)c2)nc2cccnc21 +539802,CC(C)Cn1c(-c2cc(C(=O)NC(C)C)ccc2)nc2c1nccc2,381.19321,[M+FA]-,15.0,test,CC(C)Cn1c(-c2cccc(C(=O)NC(C)C)c2)nc2cccnc21 +539803,CC(C)Cn1c(-c2cc(C(=O)NC(C)C)ccc2)nc2c1nccc2,381.19321,[M+FA]-,20.0,test,CC(C)Cn1c(-c2cccc(C(=O)NC(C)C)c2)nc2cccnc21 +539804,CCCc1nc(-c2c(NC3CCCC3)nc3cc(C)ccc3c2)no1,337.20229,[M+H]+,20.0,test,CCCc1nc(-c2cc3ccc(C)cc3nc2NC2CCCC2)no1 +539805,CCCc1nc(-c2c(NC3CCCC3)nc3cc(C)ccc3c2)no1,337.20229,[M+H]+,20.0,test,CCCc1nc(-c2cc3ccc(C)cc3nc2NC2CCCC2)no1 +539806,CCCc1nc(-c2c(NC3CCCC3)nc3cc(C)ccc3c2)no1,337.20229,[M+H]+,60.0,test,CCCc1nc(-c2cc3ccc(C)cc3nc2NC2CCCC2)no1 +539807,CCCc1nc(-c2c(NC3CCCC3)nc3cc(C)ccc3c2)no1,337.20229,[M+H]+,20.0,test,CCCc1nc(-c2cc3ccc(C)cc3nc2NC2CCCC2)no1 +539808,CCCc1nc(-c2c(NC3CCCC3)nc3cc(C)ccc3c2)no1,337.20229,[M+H]+,45.0,test,CCCc1nc(-c2cc3ccc(C)cc3nc2NC2CCCC2)no1 +539809,CCCc1nc(-c2c(NC3CCCC3)nc3cc(C)ccc3c2)no1,337.20229,[M+H]+,60.0,test,CCCc1nc(-c2cc3ccc(C)cc3nc2NC2CCCC2)no1 +539810,CCCc1nc(-c2c(NC3CCCC3)nc3cc(C)ccc3c2)no1,337.20229,[M+H]+,20.0,test,CCCc1nc(-c2cc3ccc(C)cc3nc2NC2CCCC2)no1 +539811,CCCc1nc(-c2c(NC3CCCC3)nc3cc(C)ccc3c2)no1,337.20229,[M+H]+,45.0,test,CCCc1nc(-c2cc3ccc(C)cc3nc2NC2CCCC2)no1 +539812,CC(C)Cn1c(-c2cc(C(=O)NC(C)C)ccc2)nc2c1nccc2,337.20229,[M+H]+,20.0,test,CC(C)Cn1c(-c2cccc(C(=O)NC(C)C)c2)nc2cccnc21 +539813,CC(C)Cn1c(-c2cc(C(=O)NC(C)C)ccc2)nc2c1nccc2,337.20229,[M+H]+,20.0,test,CC(C)Cn1c(-c2cccc(C(=O)NC(C)C)c2)nc2cccnc21 +539814,CC(C)Cn1c(-c2cc(C(=O)NC(C)C)ccc2)nc2c1nccc2,337.20229,[M+H]+,60.0,test,CC(C)Cn1c(-c2cccc(C(=O)NC(C)C)c2)nc2cccnc21 +539815,CC(C)Cn1c(-c2cc(C(=O)NC(C)C)ccc2)nc2c1nccc2,337.20229,[M+H]+,20.0,test,CC(C)Cn1c(-c2cccc(C(=O)NC(C)C)c2)nc2cccnc21 +539816,CC(C)Cn1c(-c2cc(C(=O)NC(C)C)ccc2)nc2c1nccc2,337.20229,[M+H]+,45.0,test,CC(C)Cn1c(-c2cccc(C(=O)NC(C)C)c2)nc2cccnc21 +539817,CC(C)Cn1c(-c2cc(C(=O)NC(C)C)ccc2)nc2c1nccc2,337.20229,[M+H]+,60.0,test,CC(C)Cn1c(-c2cccc(C(=O)NC(C)C)c2)nc2cccnc21 +539818,CC(C)Cn1c(-c2cc(C(=O)NC(C)C)ccc2)nc2c1nccc2,337.20229,[M+H]+,20.0,test,CC(C)Cn1c(-c2cccc(C(=O)NC(C)C)c2)nc2cccnc21 +539819,CC(C)Cn1c(-c2cc(C(=O)NC(C)C)ccc2)nc2c1nccc2,337.20229,[M+H]+,45.0,test,CC(C)Cn1c(-c2cccc(C(=O)NC(C)C)c2)nc2cccnc21 +539820,CC(C)Cn1c(-c2cccc(C(=O)NC(C)C)c2)nc2cccnc21,381.19321,[M+FA]-,20.0,test,CC(C)Cn1c(-c2cccc(C(=O)NC(C)C)c2)nc2cccnc21 +539821,CC(C)Cn1c(-c2cccc(C(=O)NC(C)C)c2)nc2cccnc21,381.19321,[M+FA]-,20.0,test,CC(C)Cn1c(-c2cccc(C(=O)NC(C)C)c2)nc2cccnc21 +539822,CC(C)Cn1c(-c2cccc(C(=O)NC(C)C)c2)nc2cccnc21,381.19321,[M+FA]-,60.0,test,CC(C)Cn1c(-c2cccc(C(=O)NC(C)C)c2)nc2cccnc21 +539823,CC(C)Cn1c(-c2cccc(C(=O)NC(C)C)c2)nc2cccnc21,381.19321,[M+FA]-,15.0,test,CC(C)Cn1c(-c2cccc(C(=O)NC(C)C)c2)nc2cccnc21 +539824,CC(C)Cn1c(-c2cccc(C(=O)NC(C)C)c2)nc2cccnc21,381.19321,[M+FA]-,20.0,test,CC(C)Cn1c(-c2cccc(C(=O)NC(C)C)c2)nc2cccnc21 +539825,Cc1ccccc1-c1ccc(N2CCC(C(=O)NC3CC3)CC2)nn1,381.19321,[M+FA]-,20.0,test,Cc1ccccc1-c1ccc(N2CCC(C(=O)NC3CC3)CC2)nn1 +539826,Cc1ccccc1-c1ccc(N2CCC(C(=O)NC3CC3)CC2)nn1,381.19321,[M+FA]-,60.0,test,Cc1ccccc1-c1ccc(N2CCC(C(=O)NC3CC3)CC2)nn1 +539827,Cc1ccccc1-c1ccc(N2CCC(C(=O)NC3CC3)CC2)nn1,381.19321,[M+FA]-,15.0,test,Cc1ccccc1-c1ccc(N2CCC(C(=O)NC3CC3)CC2)nn1 +539828,Cc1ccccc1-c1ccc(N2CCC(C(=O)NC3CC3)CC2)nn1,381.19321,[M+FA]-,20.0,test,Cc1ccccc1-c1ccc(N2CCC(C(=O)NC3CC3)CC2)nn1 +539829,CCC(C)C(NC(=O)NCc1ccccc1)c1nc2ccccc2[nH]1,335.18774,[M-H]-,20.0,test,CCC(C)C(NC(=O)NCc1ccccc1)c1nc2ccccc2[nH]1 +539830,CCC(C)C(NC(=O)NCc1ccccc1)c1nc2ccccc2[nH]1,335.18774,[M-H]-,20.0,test,CCC(C)C(NC(=O)NCc1ccccc1)c1nc2ccccc2[nH]1 +539831,CCC(C)C(NC(=O)NCc1ccccc1)c1nc2ccccc2[nH]1,335.18774,[M-H]-,15.0,test,CCC(C)C(NC(=O)NCc1ccccc1)c1nc2ccccc2[nH]1 +539832,CCC(C)C(NC(=O)NCc1ccccc1)c1nc2ccccc2[nH]1,335.18774,[M-H]-,60.0,test,CCC(C)C(NC(=O)NCc1ccccc1)c1nc2ccccc2[nH]1 +539833,CCC(C)C(NC(=O)NCc1ccccc1)c1nc2ccccc2[nH]1,335.18774,[M-H]-,30.0,test,CCC(C)C(NC(=O)NCc1ccccc1)c1nc2ccccc2[nH]1 +539834,CCC(C)C(NC(=O)NCc1ccccc1)c1nc2ccccc2[nH]1,335.18774,[M-H]-,20.0,test,CCC(C)C(NC(=O)NCc1ccccc1)c1nc2ccccc2[nH]1 +539835,CCC(C)C(NC(=O)NCc1ccccc1)c1nc2ccccc2[nH]1,335.18774,[M-H]-,20.0,test,CCC(C)C(NC(=O)NCc1ccccc1)c1nc2ccccc2[nH]1 +539836,CCC(C)C(NC(=O)NCc1ccccc1)c1nc2ccccc2[nH]1,335.18774,[M-H]-,60.0,test,CCC(C)C(NC(=O)NCc1ccccc1)c1nc2ccccc2[nH]1 +539837,CCC(C)C(NC(=O)NCc1ccccc1)c1nc2ccccc2[nH]1,381.19321,[M+FA]-,20.0,test,CCC(C)C(NC(=O)NCc1ccccc1)c1nc2ccccc2[nH]1 +539838,CCC(C)C(NC(=O)NCc1ccccc1)c1nc2ccccc2[nH]1,381.19321,[M+FA]-,20.0,test,CCC(C)C(NC(=O)NCc1ccccc1)c1nc2ccccc2[nH]1 +539839,CCC(C)C(NC(=O)NCc1ccccc1)c1nc2ccccc2[nH]1,381.19321,[M+FA]-,60.0,test,CCC(C)C(NC(=O)NCc1ccccc1)c1nc2ccccc2[nH]1 +539840,CCC(C)C(NC(=O)NCc1ccccc1)c1nc2ccccc2[nH]1,381.19321,[M+FA]-,15.0,test,CCC(C)C(NC(=O)NCc1ccccc1)c1nc2ccccc2[nH]1 +539841,CCC(C)C(NC(=O)NCc1ccccc1)c1nc2ccccc2[nH]1,381.19321,[M+FA]-,20.0,test,CCC(C)C(NC(=O)NCc1ccccc1)c1nc2ccccc2[nH]1 +539842,Cc1cccc(NC(=O)C2CCN(c3ccc(C4CC4)nn3)CC2)c1,335.18774,[M-H]-,20.0,test,Cc1cccc(NC(=O)C2CCN(c3ccc(C4CC4)nn3)CC2)c1 +539843,Cc1cccc(NC(=O)C2CCN(c3ccc(C4CC4)nn3)CC2)c1,335.18774,[M-H]-,20.0,test,Cc1cccc(NC(=O)C2CCN(c3ccc(C4CC4)nn3)CC2)c1 +539844,Cc1cccc(NC(=O)C2CCN(c3ccc(C4CC4)nn3)CC2)c1,335.18774,[M-H]-,45.0,test,Cc1cccc(NC(=O)C2CCN(c3ccc(C4CC4)nn3)CC2)c1 +539845,Cc1cccc(NC(=O)C2CCN(c3ccc(C4CC4)nn3)CC2)c1,335.18774,[M-H]-,60.0,test,Cc1cccc(NC(=O)C2CCN(c3ccc(C4CC4)nn3)CC2)c1 +539846,Cc1cccc(NC(=O)C2CCN(c3ccc(C4CC4)nn3)CC2)c1,335.18774,[M-H]-,20.0,test,Cc1cccc(NC(=O)C2CCN(c3ccc(C4CC4)nn3)CC2)c1 +539847,Cc1cccc(NC(=O)C2CCN(c3ccc(C4CC4)nn3)CC2)c1,381.19321,[M+FA]-,20.0,test,Cc1cccc(NC(=O)C2CCN(c3ccc(C4CC4)nn3)CC2)c1 +539848,Cc1cccc(NC(=O)C2CCN(c3ccc(C4CC4)nn3)CC2)c1,381.19321,[M+FA]-,20.0,test,Cc1cccc(NC(=O)C2CCN(c3ccc(C4CC4)nn3)CC2)c1 +539849,Cc1cccc(NC(=O)C2CCN(c3ccc(C4CC4)nn3)CC2)c1,381.19321,[M+FA]-,60.0,test,Cc1cccc(NC(=O)C2CCN(c3ccc(C4CC4)nn3)CC2)c1 +539850,Cc1cccc(NC(=O)C2CCN(c3ccc(C4CC4)nn3)CC2)c1,381.19321,[M+FA]-,15.0,test,Cc1cccc(NC(=O)C2CCN(c3ccc(C4CC4)nn3)CC2)c1 +539851,Cc1cccc(NC(=O)C2CCN(c3ccc(C4CC4)nn3)CC2)c1,381.19321,[M+FA]-,20.0,test,Cc1cccc(NC(=O)C2CCN(c3ccc(C4CC4)nn3)CC2)c1 +539852,Cc1c(C2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cnn1C,335.18774,[M-H]-,20.0,test,Cc1c(C2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cnn1C +539853,Cc1c(C2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cnn1C,335.18774,[M-H]-,20.0,test,Cc1c(C2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cnn1C +539854,Cc1c(C2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cnn1C,335.18774,[M-H]-,45.0,test,Cc1c(C2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cnn1C +539855,Cc1c(C2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cnn1C,335.18774,[M-H]-,60.0,test,Cc1c(C2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cnn1C +539856,Cc1c(C2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cnn1C,335.18774,[M-H]-,20.0,test,Cc1c(C2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cnn1C +539857,Cc1c(C2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cnn1C,335.18774,[M-H]-,20.0,test,Cc1c(C2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cnn1C +539858,Cc1c(C2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cnn1C,335.18774,[M-H]-,45.0,test,Cc1c(C2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cnn1C +539859,Cc1c(C2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cnn1C,335.18774,[M-H]-,60.0,test,Cc1c(C2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cnn1C +539860,Cc1ccccc1-c1ccc(N2CCC(C(=O)NC3CC3)CC2)nn1,337.20229,[M+H]+,20.0,test,Cc1ccccc1-c1ccc(N2CCC(C(=O)NC3CC3)CC2)nn1 +539861,Cc1ccccc1-c1ccc(N2CCC(C(=O)NC3CC3)CC2)nn1,337.20229,[M+H]+,20.0,test,Cc1ccccc1-c1ccc(N2CCC(C(=O)NC3CC3)CC2)nn1 +539862,Cc1ccccc1-c1ccc(N2CCC(C(=O)NC3CC3)CC2)nn1,337.20229,[M+H]+,45.0,test,Cc1ccccc1-c1ccc(N2CCC(C(=O)NC3CC3)CC2)nn1 +539863,Cc1ccccc1-c1ccc(N2CCC(C(=O)NC3CC3)CC2)nn1,337.20229,[M+H]+,60.0,test,Cc1ccccc1-c1ccc(N2CCC(C(=O)NC3CC3)CC2)nn1 +539864,Cc1ccccc1-c1ccc(N2CCC(C(=O)NC3CC3)CC2)nn1,337.20229,[M+H]+,20.0,test,Cc1ccccc1-c1ccc(N2CCC(C(=O)NC3CC3)CC2)nn1 +539865,Cc1ccccc1-c1ccc(N2CCC(C(=O)NC3CC3)CC2)nn1,337.20229,[M+H]+,60.0,test,Cc1ccccc1-c1ccc(N2CCC(C(=O)NC3CC3)CC2)nn1 +539866,Cc1ccccc1-c1ccc(N2CCC(C(=O)NC3CC3)CC2)nn1,337.20229,[M+H]+,45.0,test,Cc1ccccc1-c1ccc(N2CCC(C(=O)NC3CC3)CC2)nn1 +539867,Cc1ccccc1-c1ccc(N2CCC(C(=O)NC3CC3)CC2)nn1,337.20229,[M+H]+,20.0,test,Cc1ccccc1-c1ccc(N2CCC(C(=O)NC3CC3)CC2)nn1 +539868,Cc1ccc(-c2ccc(N3CCN(C(=O)C4CC4)CC3)nn2)c(C)c1,337.20229,[M+H]+,20.0,test,Cc1ccc(-c2ccc(N3CCN(C(=O)C4CC4)CC3)nn2)c(C)c1 +539869,Cc1ccc(-c2ccc(N3CCN(C(=O)C4CC4)CC3)nn2)c(C)c1,337.20229,[M+H]+,20.0,test,Cc1ccc(-c2ccc(N3CCN(C(=O)C4CC4)CC3)nn2)c(C)c1 +539870,Cc1ccc(-c2ccc(N3CCN(C(=O)C4CC4)CC3)nn2)c(C)c1,337.20229,[M+H]+,45.0,test,Cc1ccc(-c2ccc(N3CCN(C(=O)C4CC4)CC3)nn2)c(C)c1 +539871,Cc1ccc(-c2ccc(N3CCN(C(=O)C4CC4)CC3)nn2)c(C)c1,337.20229,[M+H]+,60.0,test,Cc1ccc(-c2ccc(N3CCN(C(=O)C4CC4)CC3)nn2)c(C)c1 +539872,Cc1ccc(-c2ccc(N3CCN(C(=O)C4CC4)CC3)nn2)c(C)c1,337.20229,[M+H]+,20.0,test,Cc1ccc(-c2ccc(N3CCN(C(=O)C4CC4)CC3)nn2)c(C)c1 +539873,Cc1ccc(-c2ccc(N3CCN(C(=O)C4CC4)CC3)nn2)c(C)c1,337.20229,[M+H]+,20.0,test,Cc1ccc(-c2ccc(N3CCN(C(=O)C4CC4)CC3)nn2)c(C)c1 +539874,Cc1ccc(-c2ccc(N3CCN(C(=O)C4CC4)CC3)nn2)c(C)c1,337.20229,[M+H]+,45.0,test,Cc1ccc(-c2ccc(N3CCN(C(=O)C4CC4)CC3)nn2)c(C)c1 +539875,Cc1ccc(-c2ccc(N3CCN(C(=O)C4CC4)CC3)nn2)c(C)c1,337.20229,[M+H]+,60.0,test,Cc1ccc(-c2ccc(N3CCN(C(=O)C4CC4)CC3)nn2)c(C)c1 +539876,Cc1c(C2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cnn1C,337.20229,[M+H]+,30.0,test,Cc1c(C2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cnn1C +539877,Cc1c(C2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cnn1C,337.20229,[M+H]+,30.0,test,Cc1c(C2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cnn1C +539878,Cc1c(C2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cnn1C,337.20229,[M+H]+,20.0,test,Cc1c(C2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cnn1C +539879,Cc1c(C2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cnn1C,337.20229,[M+H]+,60.0,test,Cc1c(C2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cnn1C +539880,Cc1c(C2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cnn1C,337.20229,[M+H]+,30.0,test,Cc1c(C2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cnn1C +539881,CCN1CCc2c(cccc2NC(=O)c2cc(C)nc(C3CC3)n2)C1,337.20229,[M+H]+,20.0,test,CCN1CCc2c(cccc2NC(=O)c2cc(C)nc(C3CC3)n2)C1 +539882,CCN1CCc2c(cccc2NC(=O)c2cc(C)nc(C3CC3)n2)C1,337.20229,[M+H]+,20.0,test,CCN1CCc2c(cccc2NC(=O)c2cc(C)nc(C3CC3)n2)C1 +539883,CCN1CCc2c(cccc2NC(=O)c2cc(C)nc(C3CC3)n2)C1,337.20229,[M+H]+,45.0,test,CCN1CCc2c(cccc2NC(=O)c2cc(C)nc(C3CC3)n2)C1 +539884,CCN1CCc2c(cccc2NC(=O)c2cc(C)nc(C3CC3)n2)C1,337.20229,[M+H]+,60.0,test,CCN1CCc2c(cccc2NC(=O)c2cc(C)nc(C3CC3)n2)C1 +539885,CCN1CCc2c(cccc2NC(=O)c2cc(C)nc(C3CC3)n2)C1,337.20229,[M+H]+,20.0,test,CCN1CCc2c(cccc2NC(=O)c2cc(C)nc(C3CC3)n2)C1 +539886,Cc1cccc(NC(=O)C2CCN(c3ccc(C4CC4)nn3)CC2)c1,337.20229,[M+H]+,20.0,test,Cc1cccc(NC(=O)C2CCN(c3ccc(C4CC4)nn3)CC2)c1 +539887,Cc1cccc(NC(=O)C2CCN(c3ccc(C4CC4)nn3)CC2)c1,337.20229,[M+H]+,20.0,test,Cc1cccc(NC(=O)C2CCN(c3ccc(C4CC4)nn3)CC2)c1 +539888,Cc1cccc(NC(=O)C2CCN(c3ccc(C4CC4)nn3)CC2)c1,337.20229,[M+H]+,45.0,test,Cc1cccc(NC(=O)C2CCN(c3ccc(C4CC4)nn3)CC2)c1 +539889,Cc1cccc(NC(=O)C2CCN(c3ccc(C4CC4)nn3)CC2)c1,337.20229,[M+H]+,60.0,test,Cc1cccc(NC(=O)C2CCN(c3ccc(C4CC4)nn3)CC2)c1 +539890,Cc1cccc(NC(=O)C2CCN(c3ccc(C4CC4)nn3)CC2)c1,337.20229,[M+H]+,20.0,test,Cc1cccc(NC(=O)C2CCN(c3ccc(C4CC4)nn3)CC2)c1 +539891,Cc1cccc(NC(=O)C2CCN(c3ccc(C4CC4)nn3)CC2)c1,337.20229,[M+H]+,45.0,test,Cc1cccc(NC(=O)C2CCN(c3ccc(C4CC4)nn3)CC2)c1 +539892,Cc1cccc(NC(=O)C2CCN(c3ccc(C4CC4)nn3)CC2)c1,337.20229,[M+H]+,20.0,test,Cc1cccc(NC(=O)C2CCN(c3ccc(C4CC4)nn3)CC2)c1 +539893,Cc1cccc(NC(=O)C2CCN(c3ccc(C4CC4)nn3)CC2)c1,337.20229,[M+H]+,60.0,test,Cc1cccc(NC(=O)C2CCN(c3ccc(C4CC4)nn3)CC2)c1 +539894,CC1CC(=O)c2cnc(N3CCN(Cc4ccccc4)CC3)nc2C1,337.20229,[M+H]+,20.0,test,CC1CC(=O)c2cnc(N3CCN(Cc4ccccc4)CC3)nc2C1 +539895,CC1CC(=O)c2cnc(N3CCN(Cc4ccccc4)CC3)nc2C1,337.20229,[M+H]+,20.0,test,CC1CC(=O)c2cnc(N3CCN(Cc4ccccc4)CC3)nc2C1 +539896,CC1CC(=O)c2cnc(N3CCN(Cc4ccccc4)CC3)nc2C1,337.20229,[M+H]+,45.0,test,CC1CC(=O)c2cnc(N3CCN(Cc4ccccc4)CC3)nc2C1 +539897,CC1CC(=O)c2cnc(N3CCN(Cc4ccccc4)CC3)nc2C1,337.20229,[M+H]+,60.0,test,CC1CC(=O)c2cnc(N3CCN(Cc4ccccc4)CC3)nc2C1 +539898,CC1CC(=O)c2cnc(N3CCN(Cc4ccccc4)CC3)nc2C1,337.20229,[M+H]+,20.0,test,CC1CC(=O)c2cnc(N3CCN(Cc4ccccc4)CC3)nc2C1 +539899,Cc1ccc(C)c(N2CCN(C(=O)c3cc(C4CC4)ncn3)CC2)c1,337.20229,[M+H]+,20.0,test,Cc1ccc(C)c(N2CCN(C(=O)c3cc(C4CC4)ncn3)CC2)c1 +539900,Cc1ccc(C)c(N2CCN(C(=O)c3cc(C4CC4)ncn3)CC2)c1,337.20229,[M+H]+,20.0,test,Cc1ccc(C)c(N2CCN(C(=O)c3cc(C4CC4)ncn3)CC2)c1 +539901,Cc1ccc(C)c(N2CCN(C(=O)c3cc(C4CC4)ncn3)CC2)c1,337.20229,[M+H]+,60.0,test,Cc1ccc(C)c(N2CCN(C(=O)c3cc(C4CC4)ncn3)CC2)c1 +539902,Cc1ccc(C)c(N2CCN(C(=O)c3cc(C4CC4)ncn3)CC2)c1,337.20229,[M+H]+,30.0,test,Cc1ccc(C)c(N2CCN(C(=O)c3cc(C4CC4)ncn3)CC2)c1 +539903,Cc1ccc(C)c(N2CCN(C(=O)c3cc(C4CC4)ncn3)CC2)c1,337.20229,[M+H]+,20.0,test,Cc1ccc(C)c(N2CCN(C(=O)c3cc(C4CC4)ncn3)CC2)c1 +539904,CC(C)(CO)NCc1nn(Cc2ccccc2)nc1-c1ccccc1,337.20229,[M+H]+,20.0,test,CC(C)(CO)NCc1nn(Cc2ccccc2)nc1-c1ccccc1 +539905,CC(C)(CO)NCc1nn(Cc2ccccc2)nc1-c1ccccc1,337.20229,[M+H]+,20.0,test,CC(C)(CO)NCc1nn(Cc2ccccc2)nc1-c1ccccc1 +539906,CC(C)(CO)NCc1nn(Cc2ccccc2)nc1-c1ccccc1,337.20229,[M+H]+,60.0,test,CC(C)(CO)NCc1nn(Cc2ccccc2)nc1-c1ccccc1 +539907,CC(C)(CO)NCc1nn(Cc2ccccc2)nc1-c1ccccc1,337.20229,[M+H]+,30.0,test,CC(C)(CO)NCc1nn(Cc2ccccc2)nc1-c1ccccc1 +539908,CC(C)(CO)NCc1nn(Cc2ccccc2)nc1-c1ccccc1,337.20229,[M+H]+,20.0,test,CC(C)(CO)NCc1nn(Cc2ccccc2)nc1-c1ccccc1 +539909,CC(C)(CO)NCc1nn(Cc2ccccc2)nc1-c1ccccc1,337.20229,[M+H]+,60.0,test,CC(C)(CO)NCc1nn(Cc2ccccc2)nc1-c1ccccc1 +539910,CC(C)(CO)NCc1nn(Cc2ccccc2)nc1-c1ccccc1,337.20229,[M+H]+,30.0,test,CC(C)(CO)NCc1nn(Cc2ccccc2)nc1-c1ccccc1 +539911,CC(C)(CO)NCc1nn(Cc2ccccc2)nc1-c1ccccc1,337.20229,[M+H]+,20.0,test,CC(C)(CO)NCc1nn(Cc2ccccc2)nc1-c1ccccc1 +539912,CCCc1nc(-c2cc3ccc(C)cc3nc2NC2CCCC2)no1,337.20229,[M+H]+,20.0,test,CCCc1nc(-c2cc3ccc(C)cc3nc2NC2CCCC2)no1 +539913,CCCc1nc(-c2cc3ccc(C)cc3nc2NC2CCCC2)no1,337.20229,[M+H]+,20.0,test,CCCc1nc(-c2cc3ccc(C)cc3nc2NC2CCCC2)no1 +539914,CCCc1nc(-c2cc3ccc(C)cc3nc2NC2CCCC2)no1,337.20229,[M+H]+,45.0,test,CCCc1nc(-c2cc3ccc(C)cc3nc2NC2CCCC2)no1 +539915,CCCc1nc(-c2cc3ccc(C)cc3nc2NC2CCCC2)no1,337.20229,[M+H]+,60.0,test,CCCc1nc(-c2cc3ccc(C)cc3nc2NC2CCCC2)no1 +539916,CCCc1nc(-c2cc3ccc(C)cc3nc2NC2CCCC2)no1,337.20229,[M+H]+,20.0,test,CCCc1nc(-c2cc3ccc(C)cc3nc2NC2CCCC2)no1 +539917,CCCc1nc(-c2cc3ccc(C)cc3nc2NC2CCCC2)no1,337.20229,[M+H]+,45.0,test,CCCc1nc(-c2cc3ccc(C)cc3nc2NC2CCCC2)no1 +539918,CCCc1nc(-c2cc3ccc(C)cc3nc2NC2CCCC2)no1,337.20229,[M+H]+,60.0,test,CCCc1nc(-c2cc3ccc(C)cc3nc2NC2CCCC2)no1 +539919,CCCc1nc(-c2cc3ccc(C)cc3nc2NC2CCCC2)no1,337.20229,[M+H]+,20.0,test,CCCc1nc(-c2cc3ccc(C)cc3nc2NC2CCCC2)no1 +539920,CCC(C)C(NC(=O)NCc1ccccc1)c1nc2ccccc2[nH]1,337.20229,[M+H]+,20.0,test,CCC(C)C(NC(=O)NCc1ccccc1)c1nc2ccccc2[nH]1 +539921,CCC(C)C(NC(=O)NCc1ccccc1)c1nc2ccccc2[nH]1,337.20229,[M+H]+,20.0,test,CCC(C)C(NC(=O)NCc1ccccc1)c1nc2ccccc2[nH]1 +539922,CCC(C)C(NC(=O)NCc1ccccc1)c1nc2ccccc2[nH]1,337.20229,[M+H]+,15.0,test,CCC(C)C(NC(=O)NCc1ccccc1)c1nc2ccccc2[nH]1 +539923,CCC(C)C(NC(=O)NCc1ccccc1)c1nc2ccccc2[nH]1,337.20229,[M+H]+,60.0,test,CCC(C)C(NC(=O)NCc1ccccc1)c1nc2ccccc2[nH]1 +539924,CCC(C)C(NC(=O)NCc1ccccc1)c1nc2ccccc2[nH]1,337.20229,[M+H]+,30.0,test,CCC(C)C(NC(=O)NCc1ccccc1)c1nc2ccccc2[nH]1 +539925,CCC(C)C(NC(=O)NCc1ccccc1)c1nc2ccccc2[nH]1,337.20229,[M+H]+,20.0,test,CCC(C)C(NC(=O)NCc1ccccc1)c1nc2ccccc2[nH]1 +539926,CCC(C)C(NC(=O)NCc1ccccc1)c1nc2ccccc2[nH]1,337.20229,[M+H]+,60.0,test,CCC(C)C(NC(=O)NCc1ccccc1)c1nc2ccccc2[nH]1 +539927,CCC(C)C(NC(=O)NCc1ccccc1)c1nc2ccccc2[nH]1,337.20229,[M+H]+,20.0,test,CCC(C)C(NC(=O)NCc1ccccc1)c1nc2ccccc2[nH]1 +539928,CC(C)Cn1c(-c2cccc(C(=O)NC(C)C)c2)nc2cccnc21,337.20229,[M+H]+,20.0,test,CC(C)Cn1c(-c2cccc(C(=O)NC(C)C)c2)nc2cccnc21 +539929,CC(C)Cn1c(-c2cccc(C(=O)NC(C)C)c2)nc2cccnc21,337.20229,[M+H]+,20.0,test,CC(C)Cn1c(-c2cccc(C(=O)NC(C)C)c2)nc2cccnc21 +539930,CC(C)Cn1c(-c2cccc(C(=O)NC(C)C)c2)nc2cccnc21,337.20229,[M+H]+,45.0,test,CC(C)Cn1c(-c2cccc(C(=O)NC(C)C)c2)nc2cccnc21 +539931,CC(C)Cn1c(-c2cccc(C(=O)NC(C)C)c2)nc2cccnc21,337.20229,[M+H]+,60.0,test,CC(C)Cn1c(-c2cccc(C(=O)NC(C)C)c2)nc2cccnc21 +539932,CC(C)Cn1c(-c2cccc(C(=O)NC(C)C)c2)nc2cccnc21,337.20229,[M+H]+,20.0,test,CC(C)Cn1c(-c2cccc(C(=O)NC(C)C)c2)nc2cccnc21 +539933,CC(C)Cn1c(-c2cccc(C(=O)NC(C)C)c2)nc2cccnc21,337.20229,[M+H]+,45.0,test,CC(C)Cn1c(-c2cccc(C(=O)NC(C)C)c2)nc2cccnc21 +539934,CC(C)Cn1c(-c2cccc(C(=O)NC(C)C)c2)nc2cccnc21,337.20229,[M+H]+,60.0,test,CC(C)Cn1c(-c2cccc(C(=O)NC(C)C)c2)nc2cccnc21 +539935,CC(C)Cn1c(-c2cccc(C(=O)NC(C)C)c2)nc2cccnc21,337.20229,[M+H]+,20.0,test,CC(C)Cn1c(-c2cccc(C(=O)NC(C)C)c2)nc2cccnc21 +539936,Cc1cc(C)cc(C(=O)NCCc2nc3cccnc3n2C(C)C)c1,337.20229,[M+H]+,20.0,test,Cc1cc(C)cc(C(=O)NCCc2nc3cccnc3n2C(C)C)c1 +539937,Cc1cc(C)cc(C(=O)NCCc2nc3cccnc3n2C(C)C)c1,337.20229,[M+H]+,20.0,test,Cc1cc(C)cc(C(=O)NCCc2nc3cccnc3n2C(C)C)c1 +539938,Cc1cc(C)cc(C(=O)NCCc2nc3cccnc3n2C(C)C)c1,337.20229,[M+H]+,30.0,test,Cc1cc(C)cc(C(=O)NCCc2nc3cccnc3n2C(C)C)c1 +539939,Cc1cc(C)cc(C(=O)NCCc2nc3cccnc3n2C(C)C)c1,337.20229,[M+H]+,60.0,test,Cc1cc(C)cc(C(=O)NCCc2nc3cccnc3n2C(C)C)c1 +539940,Cc1cc(C)cc(C(=O)NCCc2nc3cccnc3n2C(C)C)c1,337.20229,[M+H]+,20.0,test,Cc1cc(C)cc(C(=O)NCCc2nc3cccnc3n2C(C)C)c1 +539941,Cc1cc(C)cc(C(=O)NCCc2nc3cccnc3n2C(C)C)c1,337.20229,[M+H]+,45.0,test,Cc1cc(C)cc(C(=O)NCCc2nc3cccnc3n2C(C)C)c1 +539942,Cc1cc(C)cc(C(=O)NCCc2nc3cccnc3n2C(C)C)c1,337.20229,[M+H]+,30.0,test,Cc1cc(C)cc(C(=O)NCCc2nc3cccnc3n2C(C)C)c1 +539943,Cc1cc(C)cc(C(=O)NCCc2nc3cccnc3n2C(C)C)c1,337.20229,[M+H]+,60.0,test,Cc1cc(C)cc(C(=O)NCCc2nc3cccnc3n2C(C)C)c1 +539944,Cc1cc(C)cc(C(=O)NCCc2nc3cccnc3n2C(C)C)c1,337.20229,[M+H]+,20.0,test,Cc1cc(C)cc(C(=O)NCCc2nc3cccnc3n2C(C)C)c1 +539945,Cc1ccc(C(=O)N2CCN(c3ccc(C4CC4)nn3)CC2)c(C)c1,337.20229,[M+H]+,20.0,test,Cc1ccc(C(=O)N2CCN(c3ccc(C4CC4)nn3)CC2)c(C)c1 +539946,Cc1ccc(C(=O)N2CCN(c3ccc(C4CC4)nn3)CC2)c(C)c1,337.20229,[M+H]+,20.0,test,Cc1ccc(C(=O)N2CCN(c3ccc(C4CC4)nn3)CC2)c(C)c1 +539947,Cc1ccc(C(=O)N2CCN(c3ccc(C4CC4)nn3)CC2)c(C)c1,337.20229,[M+H]+,60.0,test,Cc1ccc(C(=O)N2CCN(c3ccc(C4CC4)nn3)CC2)c(C)c1 +539948,Cc1ccc(C(=O)N2CCN(c3ccc(C4CC4)nn3)CC2)c(C)c1,337.20229,[M+H]+,30.0,test,Cc1ccc(C(=O)N2CCN(c3ccc(C4CC4)nn3)CC2)c(C)c1 +539949,Cc1ccc(C(=O)N2CCN(c3ccc(C4CC4)nn3)CC2)c(C)c1,337.20229,[M+H]+,20.0,test,Cc1ccc(C(=O)N2CCN(c3ccc(C4CC4)nn3)CC2)c(C)c1 +539950,Cc1ccc(C(=O)N2CCN(c3ccc(C4CC4)nn3)CC2)c(C)c1,337.20229,[M+H]+,60.0,test,Cc1ccc(C(=O)N2CCN(c3ccc(C4CC4)nn3)CC2)c(C)c1 +539951,Cc1ccc(C(=O)N2CCN(c3ccc(C4CC4)nn3)CC2)c(C)c1,337.20229,[M+H]+,30.0,test,Cc1ccc(C(=O)N2CCN(c3ccc(C4CC4)nn3)CC2)c(C)c1 +539952,Cc1ccc(C(=O)N2CCN(c3ccc(C4CC4)nn3)CC2)c(C)c1,337.20229,[M+H]+,20.0,test,Cc1ccc(C(=O)N2CCN(c3ccc(C4CC4)nn3)CC2)c(C)c1 +539953,CC(=O)Oc1c(NC(=O)CC2SC(NN=C3CCCCC3)=NC2=O)cc(C)cc1,415.14455,[M-H]-,20.0,test,CC(=O)Oc1ccc(C)cc1NC(=O)CC1SC(NN=C2CCCCC2)=NC1=O +539954,CC(=O)Oc1c(NC(=O)CC2SC(NN=C3CCCCC3)=NC2=O)cc(C)cc1,415.14455,[M-H]-,20.0,test,CC(=O)Oc1ccc(C)cc1NC(=O)CC1SC(NN=C2CCCCC2)=NC1=O +539955,CC(=O)Oc1c(NC(=O)CC2SC(NN=C3CCCCC3)=NC2=O)cc(C)cc1,415.14455,[M-H]-,60.0,test,CC(=O)Oc1ccc(C)cc1NC(=O)CC1SC(NN=C2CCCCC2)=NC1=O +539956,CC(=O)Oc1c(NC(=O)CC2SC(NN=C3CCCCC3)=NC2=O)cc(C)cc1,415.14455,[M-H]-,15.0,test,CC(=O)Oc1ccc(C)cc1NC(=O)CC1SC(NN=C2CCCCC2)=NC1=O +539957,CC(=O)Oc1c(NC(=O)CC2SC(NN=C3CCCCC3)=NC2=O)cc(C)cc1,415.14455,[M-H]-,20.0,test,CC(=O)Oc1ccc(C)cc1NC(=O)CC1SC(NN=C2CCCCC2)=NC1=O +539958,CC(=O)Oc1c(NC(=O)CC2SC(NN=C3CCCCC3)=NC2=O)cc(C)cc1,415.14455,[M-H]-,60.0,test,CC(=O)Oc1ccc(C)cc1NC(=O)CC1SC(NN=C2CCCCC2)=NC1=O +539959,CC(=O)Oc1c(NC(=O)CC2SC(NN=C3CCCCC3)=NC2=O)cc(C)cc1,415.14455,[M-H]-,15.0,test,CC(=O)Oc1ccc(C)cc1NC(=O)CC1SC(NN=C2CCCCC2)=NC1=O +539960,CC(=O)Oc1c(NC(=O)CC2SC(NN=C3CCCCC3)=NC2=O)cc(C)cc1,415.14455,[M-H]-,20.0,test,CC(=O)Oc1ccc(C)cc1NC(=O)CC1SC(NN=C2CCCCC2)=NC1=O +539961,CC(=O)Oc1c(NC(=O)CC2SC(NN=C3CCCCC3)=NC2=O)cc(C)cc1,417.1591,[M+H]+,20.0,test,CC(=O)Oc1ccc(C)cc1NC(=O)CC1SC(NN=C2CCCCC2)=NC1=O +539962,CC(=O)Oc1c(NC(=O)CC2SC(NN=C3CCCCC3)=NC2=O)cc(C)cc1,417.1591,[M+H]+,20.0,test,CC(=O)Oc1ccc(C)cc1NC(=O)CC1SC(NN=C2CCCCC2)=NC1=O +539963,CC(=O)Oc1c(NC(=O)CC2SC(NN=C3CCCCC3)=NC2=O)cc(C)cc1,417.1591,[M+H]+,60.0,test,CC(=O)Oc1ccc(C)cc1NC(=O)CC1SC(NN=C2CCCCC2)=NC1=O +539964,CC(=O)Oc1c(NC(=O)CC2SC(NN=C3CCCCC3)=NC2=O)cc(C)cc1,417.1591,[M+H]+,30.0,test,CC(=O)Oc1ccc(C)cc1NC(=O)CC1SC(NN=C2CCCCC2)=NC1=O +539965,CC(=O)Oc1c(NC(=O)CC2SC(NN=C3CCCCC3)=NC2=O)cc(C)cc1,417.1591,[M+H]+,20.0,test,CC(=O)Oc1ccc(C)cc1NC(=O)CC1SC(NN=C2CCCCC2)=NC1=O +539966,CS(=O)(=O)N1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)c2cnccc2)CC1,415.14455,[M-H]-,20.0,test,CS(=O)(=O)N1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)c2cccnc2)CC1 +539967,CS(=O)(=O)N1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)c2cnccc2)CC1,415.14455,[M-H]-,20.0,test,CS(=O)(=O)N1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)c2cccnc2)CC1 +539968,CS(=O)(=O)N1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)c2cnccc2)CC1,415.14455,[M-H]-,60.0,test,CS(=O)(=O)N1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)c2cccnc2)CC1 +539969,CS(=O)(=O)N1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)c2cnccc2)CC1,415.14455,[M-H]-,30.0,test,CS(=O)(=O)N1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)c2cccnc2)CC1 +539970,CS(=O)(=O)N1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)c2cnccc2)CC1,415.14455,[M-H]-,20.0,test,CS(=O)(=O)N1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)c2cccnc2)CC1 +539971,CS(=O)(=O)N1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)c2cnccc2)CC1,451.12123,[M+Cl]-,20.0,test,CS(=O)(=O)N1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)c2cccnc2)CC1 +539972,CS(=O)(=O)N1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)c2cnccc2)CC1,451.12123,[M+Cl]-,20.0,test,CS(=O)(=O)N1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)c2cccnc2)CC1 +539973,CS(=O)(=O)N1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)c2cnccc2)CC1,451.12123,[M+Cl]-,60.0,test,CS(=O)(=O)N1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)c2cccnc2)CC1 +539974,CS(=O)(=O)N1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)c2cnccc2)CC1,451.12123,[M+Cl]-,15.0,test,CS(=O)(=O)N1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)c2cccnc2)CC1 +539975,CS(=O)(=O)N1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)c2cnccc2)CC1,451.12123,[M+Cl]-,20.0,test,CS(=O)(=O)N1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)c2cccnc2)CC1 +539976,CS(=O)(=O)N1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)c2cnccc2)CC1,417.1591,[M+H]+,20.0,test,CS(=O)(=O)N1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)c2cccnc2)CC1 +539977,CS(=O)(=O)N1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)c2cnccc2)CC1,417.1591,[M+H]+,20.0,test,CS(=O)(=O)N1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)c2cccnc2)CC1 +539978,CS(=O)(=O)N1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)c2cnccc2)CC1,417.1591,[M+H]+,60.0,test,CS(=O)(=O)N1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)c2cccnc2)CC1 +539979,CS(=O)(=O)N1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)c2cnccc2)CC1,417.1591,[M+H]+,30.0,test,CS(=O)(=O)N1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)c2cccnc2)CC1 +539980,CS(=O)(=O)N1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)c2cnccc2)CC1,417.1591,[M+H]+,20.0,test,CS(=O)(=O)N1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)c2cccnc2)CC1 +539981,CS(=O)(=O)N1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)c2cnccc2)CC1,417.1591,[M+H]+,60.0,test,CS(=O)(=O)N1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)c2cccnc2)CC1 +539982,CS(=O)(=O)N1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)c2cnccc2)CC1,417.1591,[M+H]+,30.0,test,CS(=O)(=O)N1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)c2cccnc2)CC1 +539983,CS(=O)(=O)N1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)c2cnccc2)CC1,417.1591,[M+H]+,20.0,test,CS(=O)(=O)N1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)c2cccnc2)CC1 +539984,COc1cccc(Cn2nc3ccc(S(=O)(=O)N4CCC(C)CC4)cn3c2=O)c1,417.1591,[M+H]+,20.0,test,COc1cccc(Cn2nc3ccc(S(=O)(=O)N4CCC(C)CC4)cn3c2=O)c1 +539985,COc1cccc(Cn2nc3ccc(S(=O)(=O)N4CCC(C)CC4)cn3c2=O)c1,417.1591,[M+H]+,20.0,test,COc1cccc(Cn2nc3ccc(S(=O)(=O)N4CCC(C)CC4)cn3c2=O)c1 +539986,COc1cccc(Cn2nc3ccc(S(=O)(=O)N4CCC(C)CC4)cn3c2=O)c1,417.1591,[M+H]+,60.0,test,COc1cccc(Cn2nc3ccc(S(=O)(=O)N4CCC(C)CC4)cn3c2=O)c1 +539987,COc1cccc(Cn2nc3ccc(S(=O)(=O)N4CCC(C)CC4)cn3c2=O)c1,417.1591,[M+H]+,30.0,test,COc1cccc(Cn2nc3ccc(S(=O)(=O)N4CCC(C)CC4)cn3c2=O)c1 +539988,COc1cccc(Cn2nc3ccc(S(=O)(=O)N4CCC(C)CC4)cn3c2=O)c1,417.1591,[M+H]+,20.0,test,COc1cccc(Cn2nc3ccc(S(=O)(=O)N4CCC(C)CC4)cn3c2=O)c1 +539989,COc1cccc(Cn2nc3ccc(S(=O)(=O)N4CCC(C)CC4)cn3c2=O)c1,417.1591,[M+H]+,60.0,test,COc1cccc(Cn2nc3ccc(S(=O)(=O)N4CCC(C)CC4)cn3c2=O)c1 +539990,COc1cccc(Cn2nc3ccc(S(=O)(=O)N4CCC(C)CC4)cn3c2=O)c1,417.1591,[M+H]+,30.0,test,COc1cccc(Cn2nc3ccc(S(=O)(=O)N4CCC(C)CC4)cn3c2=O)c1 +539991,COc1cccc(Cn2nc3ccc(S(=O)(=O)N4CCC(C)CC4)cn3c2=O)c1,417.1591,[M+H]+,20.0,test,COc1cccc(Cn2nc3ccc(S(=O)(=O)N4CCC(C)CC4)cn3c2=O)c1 +539992,Cc1c(C)c2c(nc(C(C)N3C[C@@H](N)[C@H](c4ccccc4)C3)[nH]c2=O)s1,367.15981,[M-H]-,20.0,test,Cc1sc2nc(C(C)N3C[C@@H](N)[C@H](c4ccccc4)C3)[nH]c(=O)c2c1C +539993,Cc1c(C)c2c(nc(C(C)N3C[C@@H](N)[C@H](c4ccccc4)C3)[nH]c2=O)s1,367.15981,[M-H]-,20.0,test,Cc1sc2nc(C(C)N3C[C@@H](N)[C@H](c4ccccc4)C3)[nH]c(=O)c2c1C +539994,Cc1c(C)c2c(nc(C(C)N3C[C@@H](N)[C@H](c4ccccc4)C3)[nH]c2=O)s1,367.15981,[M-H]-,60.0,test,Cc1sc2nc(C(C)N3C[C@@H](N)[C@H](c4ccccc4)C3)[nH]c(=O)c2c1C +539995,Cc1c(C)c2c(nc(C(C)N3C[C@@H](N)[C@H](c4ccccc4)C3)[nH]c2=O)s1,367.15981,[M-H]-,45.0,test,Cc1sc2nc(C(C)N3C[C@@H](N)[C@H](c4ccccc4)C3)[nH]c(=O)c2c1C +539996,Cc1c(C)c2c(nc(C(C)N3C[C@@H](N)[C@H](c4ccccc4)C3)[nH]c2=O)s1,369.17436,[M+H]+,20.0,test,Cc1sc2nc(C(C)N3C[C@@H](N)[C@H](c4ccccc4)C3)[nH]c(=O)c2c1C +539997,Cc1c(C)c2c(nc(C(C)N3C[C@@H](N)[C@H](c4ccccc4)C3)[nH]c2=O)s1,369.17436,[M+H]+,20.0,test,Cc1sc2nc(C(C)N3C[C@@H](N)[C@H](c4ccccc4)C3)[nH]c(=O)c2c1C +539998,Cc1c(C)c2c(nc(C(C)N3C[C@@H](N)[C@H](c4ccccc4)C3)[nH]c2=O)s1,369.17436,[M+H]+,60.0,test,Cc1sc2nc(C(C)N3C[C@@H](N)[C@H](c4ccccc4)C3)[nH]c(=O)c2c1C +539999,Cc1c(C)c2c(nc(C(C)N3C[C@@H](N)[C@H](c4ccccc4)C3)[nH]c2=O)s1,369.17436,[M+H]+,30.0,test,Cc1sc2nc(C(C)N3C[C@@H](N)[C@H](c4ccccc4)C3)[nH]c(=O)c2c1C +540000,Cc1c(C)c2c(nc(C(C)N3C[C@@H](N)[C@H](c4ccccc4)C3)[nH]c2=O)s1,369.17436,[M+H]+,20.0,test,Cc1sc2nc(C(C)N3C[C@@H](N)[C@H](c4ccccc4)C3)[nH]c(=O)c2c1C +540001,Cc1c(C)c2c(nc(C(C)N3C[C@@H](N)[C@H](c4ccccc4)C3)[nH]c2=O)s1,369.17436,[M+H]+,60.0,test,Cc1sc2nc(C(C)N3C[C@@H](N)[C@H](c4ccccc4)C3)[nH]c(=O)c2c1C +540002,Cc1c(C)c2c(nc(C(C)N3C[C@@H](N)[C@H](c4ccccc4)C3)[nH]c2=O)s1,369.17436,[M+H]+,30.0,test,Cc1sc2nc(C(C)N3C[C@@H](N)[C@H](c4ccccc4)C3)[nH]c(=O)c2c1C +540003,Cc1c(C)c2c(nc(C(C)N3C[C@@H](N)[C@H](c4ccccc4)C3)[nH]c2=O)s1,369.17436,[M+H]+,20.0,test,Cc1sc2nc(C(C)N3C[C@@H](N)[C@H](c4ccccc4)C3)[nH]c(=O)c2c1C +540004,CSCCC(NC(=O)NCCc1ccccc1)c1nc2ccccc2[nH]1,367.15981,[M-H]-,20.0,test,CSCCC(NC(=O)NCCc1ccccc1)c1nc2ccccc2[nH]1 +540005,CSCCC(NC(=O)NCCc1ccccc1)c1nc2ccccc2[nH]1,367.15981,[M-H]-,20.0,test,CSCCC(NC(=O)NCCc1ccccc1)c1nc2ccccc2[nH]1 +540006,CSCCC(NC(=O)NCCc1ccccc1)c1nc2ccccc2[nH]1,367.15981,[M-H]-,60.0,test,CSCCC(NC(=O)NCCc1ccccc1)c1nc2ccccc2[nH]1 +540007,CSCCC(NC(=O)NCCc1ccccc1)c1nc2ccccc2[nH]1,367.15981,[M-H]-,30.0,test,CSCCC(NC(=O)NCCc1ccccc1)c1nc2ccccc2[nH]1 +540008,CSCCC(NC(=O)NCCc1ccccc1)c1nc2ccccc2[nH]1,367.15981,[M-H]-,20.0,test,CSCCC(NC(=O)NCCc1ccccc1)c1nc2ccccc2[nH]1 +540009,CSCCC(NC(=O)NCCc1ccccc1)c1nc2ccccc2[nH]1,367.15981,[M-H]-,30.0,test,CSCCC(NC(=O)NCCc1ccccc1)c1nc2ccccc2[nH]1 +540010,CSCCC(NC(=O)NCCc1ccccc1)c1nc2ccccc2[nH]1,367.15981,[M-H]-,20.0,test,CSCCC(NC(=O)NCCc1ccccc1)c1nc2ccccc2[nH]1 +540011,CSCCC(NC(=O)NCCc1ccccc1)c1nc2ccccc2[nH]1,367.15981,[M-H]-,60.0,test,CSCCC(NC(=O)NCCc1ccccc1)c1nc2ccccc2[nH]1 +540012,CSCCC(NC(=O)NCCc1ccccc1)c1nc2ccccc2[nH]1,413.16528,[M+FA]-,20.0,test,CSCCC(NC(=O)NCCc1ccccc1)c1nc2ccccc2[nH]1 +540013,CSCCC(NC(=O)NCCc1ccccc1)c1nc2ccccc2[nH]1,413.16528,[M+FA]-,20.0,test,CSCCC(NC(=O)NCCc1ccccc1)c1nc2ccccc2[nH]1 +540014,CSCCC(NC(=O)NCCc1ccccc1)c1nc2ccccc2[nH]1,413.16528,[M+FA]-,60.0,test,CSCCC(NC(=O)NCCc1ccccc1)c1nc2ccccc2[nH]1 +540015,CSCCC(NC(=O)NCCc1ccccc1)c1nc2ccccc2[nH]1,413.16528,[M+FA]-,15.0,test,CSCCC(NC(=O)NCCc1ccccc1)c1nc2ccccc2[nH]1 +540016,CSCCC(NC(=O)NCCc1ccccc1)c1nc2ccccc2[nH]1,413.16528,[M+FA]-,20.0,test,CSCCC(NC(=O)NCCc1ccccc1)c1nc2ccccc2[nH]1 +540017,CSCCC(NC(=O)NCCc1ccccc1)c1nc2ccccc2[nH]1,369.17436,[M+H]+,20.0,test,CSCCC(NC(=O)NCCc1ccccc1)c1nc2ccccc2[nH]1 +540018,CSCCC(NC(=O)NCCc1ccccc1)c1nc2ccccc2[nH]1,369.17436,[M+H]+,20.0,test,CSCCC(NC(=O)NCCc1ccccc1)c1nc2ccccc2[nH]1 +540019,CSCCC(NC(=O)NCCc1ccccc1)c1nc2ccccc2[nH]1,369.17436,[M+H]+,60.0,test,CSCCC(NC(=O)NCCc1ccccc1)c1nc2ccccc2[nH]1 +540020,CSCCC(NC(=O)NCCc1ccccc1)c1nc2ccccc2[nH]1,369.17436,[M+H]+,30.0,test,CSCCC(NC(=O)NCCc1ccccc1)c1nc2ccccc2[nH]1 +540021,CSCCC(NC(=O)NCCc1ccccc1)c1nc2ccccc2[nH]1,369.17436,[M+H]+,20.0,test,CSCCC(NC(=O)NCCc1ccccc1)c1nc2ccccc2[nH]1 +540022,CSCCC(NC(=O)NCCc1ccccc1)c1nc2ccccc2[nH]1,369.17436,[M+H]+,30.0,test,CSCCC(NC(=O)NCCc1ccccc1)c1nc2ccccc2[nH]1 +540023,CSCCC(NC(=O)NCCc1ccccc1)c1nc2ccccc2[nH]1,369.17436,[M+H]+,60.0,test,CSCCC(NC(=O)NCCc1ccccc1)c1nc2ccccc2[nH]1 +540024,CSCCC(NC(=O)NCCc1ccccc1)c1nc2ccccc2[nH]1,369.17436,[M+H]+,20.0,test,CSCCC(NC(=O)NCCc1ccccc1)c1nc2ccccc2[nH]1 +540025,COc1ccccc1-c1ccc(N2CC(N(C)S(=O)(=O)c3c(C)n[nH]c3C)C2)nn1,427.15578,[M-H]-,20.0,test,COc1ccccc1-c1ccc(N2CC(N(C)S(=O)(=O)c3c(C)n[nH]c3C)C2)nn1 +540026,COc1ccccc1-c1ccc(N2CC(N(C)S(=O)(=O)c3c(C)n[nH]c3C)C2)nn1,427.15578,[M-H]-,20.0,test,COc1ccccc1-c1ccc(N2CC(N(C)S(=O)(=O)c3c(C)n[nH]c3C)C2)nn1 +540027,COc1ccccc1-c1ccc(N2CC(N(C)S(=O)(=O)c3c(C)n[nH]c3C)C2)nn1,427.15578,[M-H]-,45.0,test,COc1ccccc1-c1ccc(N2CC(N(C)S(=O)(=O)c3c(C)n[nH]c3C)C2)nn1 +540028,COc1ccccc1-c1ccc(N2CC(N(C)S(=O)(=O)c3c(C)n[nH]c3C)C2)nn1,427.15578,[M-H]-,60.0,test,COc1ccccc1-c1ccc(N2CC(N(C)S(=O)(=O)c3c(C)n[nH]c3C)C2)nn1 +540029,COc1ccccc1-c1ccc(N2CC(N(C)S(=O)(=O)c3c(C)n[nH]c3C)C2)nn1,427.15578,[M-H]-,20.0,test,COc1ccccc1-c1ccc(N2CC(N(C)S(=O)(=O)c3c(C)n[nH]c3C)C2)nn1 +540030,COc1ccccc1-c1ccc(N2CC(N(C)S(=O)(=O)c3c(C)n[nH]c3C)C2)nn1,427.15578,[M-H]-,45.0,test,COc1ccccc1-c1ccc(N2CC(N(C)S(=O)(=O)c3c(C)n[nH]c3C)C2)nn1 +540031,COc1ccccc1-c1ccc(N2CC(N(C)S(=O)(=O)c3c(C)n[nH]c3C)C2)nn1,427.15578,[M-H]-,60.0,test,COc1ccccc1-c1ccc(N2CC(N(C)S(=O)(=O)c3c(C)n[nH]c3C)C2)nn1 +540032,COc1ccccc1-c1ccc(N2CC(N(C)S(=O)(=O)c3c(C)n[nH]c3C)C2)nn1,427.15578,[M-H]-,20.0,test,COc1ccccc1-c1ccc(N2CC(N(C)S(=O)(=O)c3c(C)n[nH]c3C)C2)nn1 +540033,COc1ccccc1-c1ccc(N2CC(N(C)S(=O)(=O)c3c(C)n[nH]c3C)C2)nn1,429.17034,[M+H]+,20.0,test,COc1ccccc1-c1ccc(N2CC(N(C)S(=O)(=O)c3c(C)n[nH]c3C)C2)nn1 +540034,COc1ccccc1-c1ccc(N2CC(N(C)S(=O)(=O)c3c(C)n[nH]c3C)C2)nn1,429.17034,[M+H]+,20.0,test,COc1ccccc1-c1ccc(N2CC(N(C)S(=O)(=O)c3c(C)n[nH]c3C)C2)nn1 +540035,COc1ccccc1-c1ccc(N2CC(N(C)S(=O)(=O)c3c(C)n[nH]c3C)C2)nn1,429.17034,[M+H]+,45.0,test,COc1ccccc1-c1ccc(N2CC(N(C)S(=O)(=O)c3c(C)n[nH]c3C)C2)nn1 +540036,COc1ccccc1-c1ccc(N2CC(N(C)S(=O)(=O)c3c(C)n[nH]c3C)C2)nn1,429.17034,[M+H]+,60.0,test,COc1ccccc1-c1ccc(N2CC(N(C)S(=O)(=O)c3c(C)n[nH]c3C)C2)nn1 +540037,COc1ccccc1-c1ccc(N2CC(N(C)S(=O)(=O)c3c(C)n[nH]c3C)C2)nn1,429.17034,[M+H]+,20.0,test,COc1ccccc1-c1ccc(N2CC(N(C)S(=O)(=O)c3c(C)n[nH]c3C)C2)nn1 +540038,COc1ccccc1-c1ccc(N2CC(N(C)S(=O)(=O)c3c(C)n[nH]c3C)C2)nn1,429.17034,[M+H]+,45.0,test,COc1ccccc1-c1ccc(N2CC(N(C)S(=O)(=O)c3c(C)n[nH]c3C)C2)nn1 +540039,COc1ccccc1-c1ccc(N2CC(N(C)S(=O)(=O)c3c(C)n[nH]c3C)C2)nn1,429.17034,[M+H]+,60.0,test,COc1ccccc1-c1ccc(N2CC(N(C)S(=O)(=O)c3c(C)n[nH]c3C)C2)nn1 +540040,COc1ccccc1-c1ccc(N2CC(N(C)S(=O)(=O)c3c(C)n[nH]c3C)C2)nn1,429.17034,[M+H]+,20.0,test,COc1ccccc1-c1ccc(N2CC(N(C)S(=O)(=O)c3c(C)n[nH]c3C)C2)nn1 +540041,Cn1cnnc1C1CCN(C(=O)C2(c3cc(Br)ccc3)CCCC2)CC1,417.12845,[M+H]+,20.0,test,Cn1cnnc1C1CCN(C(=O)C2(c3cccc(Br)c3)CCCC2)CC1 +540042,Cn1cnnc1C1CCN(C(=O)C2(c3cc(Br)ccc3)CCCC2)CC1,417.12845,[M+H]+,20.0,test,Cn1cnnc1C1CCN(C(=O)C2(c3cccc(Br)c3)CCCC2)CC1 +540043,Cn1cnnc1C1CCN(C(=O)C2(c3cc(Br)ccc3)CCCC2)CC1,417.12845,[M+H]+,60.0,test,Cn1cnnc1C1CCN(C(=O)C2(c3cccc(Br)c3)CCCC2)CC1 +540044,Cn1cnnc1C1CCN(C(=O)C2(c3cc(Br)ccc3)CCCC2)CC1,417.12845,[M+H]+,30.0,test,Cn1cnnc1C1CCN(C(=O)C2(c3cccc(Br)c3)CCCC2)CC1 +540045,Cn1cnnc1C1CCN(C(=O)C2(c3cc(Br)ccc3)CCCC2)CC1,417.12845,[M+H]+,20.0,test,Cn1cnnc1C1CCN(C(=O)C2(c3cccc(Br)c3)CCCC2)CC1 +540046,Cc1cnc(N(C)C2CCCN(C(=O)CCc3ccccc3Br)C2)nc1,417.12845,[M+H]+,20.0,test,Cc1cnc(N(C)C2CCCN(C(=O)CCc3ccccc3Br)C2)nc1 +540047,Cc1cnc(N(C)C2CCCN(C(=O)CCc3ccccc3Br)C2)nc1,417.12845,[M+H]+,20.0,test,Cc1cnc(N(C)C2CCCN(C(=O)CCc3ccccc3Br)C2)nc1 +540048,Cc1cnc(N(C)C2CCCN(C(=O)CCc3ccccc3Br)C2)nc1,417.12845,[M+H]+,45.0,test,Cc1cnc(N(C)C2CCCN(C(=O)CCc3ccccc3Br)C2)nc1 +540049,Cc1cnc(N(C)C2CCCN(C(=O)CCc3ccccc3Br)C2)nc1,417.12845,[M+H]+,60.0,test,Cc1cnc(N(C)C2CCCN(C(=O)CCc3ccccc3Br)C2)nc1 +540050,Cc1cnc(N(C)C2CCCN(C(=O)CCc3ccccc3Br)C2)nc1,417.12845,[M+H]+,20.0,test,Cc1cnc(N(C)C2CCCN(C(=O)CCc3ccccc3Br)C2)nc1 +540051,CCCSc1ncc(Br)c(C(=O)NC(CCSC)C(=O)Nc2cccc(C)c2)n1,495.05295,[M-H]-,20.0,test,CCCSc1ncc(Br)c(C(=O)NC(CCSC)C(=O)Nc2cccc(C)c2)n1 +540052,CCCSc1ncc(Br)c(C(=O)NC(CCSC)C(=O)Nc2cccc(C)c2)n1,495.05295,[M-H]-,20.0,test,CCCSc1ncc(Br)c(C(=O)NC(CCSC)C(=O)Nc2cccc(C)c2)n1 +540053,CCCSc1ncc(Br)c(C(=O)NC(CCSC)C(=O)Nc2cccc(C)c2)n1,495.05295,[M-H]-,60.0,test,CCCSc1ncc(Br)c(C(=O)NC(CCSC)C(=O)Nc2cccc(C)c2)n1 +540054,CCCSc1ncc(Br)c(C(=O)NC(CCSC)C(=O)Nc2cccc(C)c2)n1,495.05295,[M-H]-,30.0,test,CCCSc1ncc(Br)c(C(=O)NC(CCSC)C(=O)Nc2cccc(C)c2)n1 +540055,CCCSc1ncc(Br)c(C(=O)NC(CCSC)C(=O)Nc2cccc(C)c2)n1,495.05295,[M-H]-,20.0,test,CCCSc1ncc(Br)c(C(=O)NC(CCSC)C(=O)Nc2cccc(C)c2)n1 +540056,CCCSc1ncc(Br)c(C(=O)NC(CCSC)C(=O)Nc2cccc(C)c2)n1,495.05295,[M-H]-,60.0,test,CCCSc1ncc(Br)c(C(=O)NC(CCSC)C(=O)Nc2cccc(C)c2)n1 +540057,CCCSc1ncc(Br)c(C(=O)NC(CCSC)C(=O)Nc2cccc(C)c2)n1,495.05295,[M-H]-,30.0,test,CCCSc1ncc(Br)c(C(=O)NC(CCSC)C(=O)Nc2cccc(C)c2)n1 +540058,CCCSc1ncc(Br)c(C(=O)NC(CCSC)C(=O)Nc2cccc(C)c2)n1,495.05295,[M-H]-,20.0,test,CCCSc1ncc(Br)c(C(=O)NC(CCSC)C(=O)Nc2cccc(C)c2)n1 +540059,CCCSc1ncc(Br)c(C(=O)NC(CCSC)C(=O)Nc2ccc(C)cc2)n1,495.05295,[M-H]-,20.0,test,CCCSc1ncc(Br)c(C(=O)NC(CCSC)C(=O)Nc2ccc(C)cc2)n1 +540060,CCCSc1ncc(Br)c(C(=O)NC(CCSC)C(=O)Nc2ccc(C)cc2)n1,495.05295,[M-H]-,20.0,test,CCCSc1ncc(Br)c(C(=O)NC(CCSC)C(=O)Nc2ccc(C)cc2)n1 +540061,CCCSc1ncc(Br)c(C(=O)NC(CCSC)C(=O)Nc2ccc(C)cc2)n1,495.05295,[M-H]-,60.0,test,CCCSc1ncc(Br)c(C(=O)NC(CCSC)C(=O)Nc2ccc(C)cc2)n1 +540062,CCCSc1ncc(Br)c(C(=O)NC(CCSC)C(=O)Nc2ccc(C)cc2)n1,495.05295,[M-H]-,30.0,test,CCCSc1ncc(Br)c(C(=O)NC(CCSC)C(=O)Nc2ccc(C)cc2)n1 +540063,CCCSc1ncc(Br)c(C(=O)NC(CCSC)C(=O)Nc2ccc(C)cc2)n1,495.05295,[M-H]-,20.0,test,CCCSc1ncc(Br)c(C(=O)NC(CCSC)C(=O)Nc2ccc(C)cc2)n1 +540064,CCCSc1ncc(Br)c(C(=O)NC(CCSC)C(=O)Nc2ccc(C)cc2)n1,495.05295,[M-H]-,60.0,test,CCCSc1ncc(Br)c(C(=O)NC(CCSC)C(=O)Nc2ccc(C)cc2)n1 +540065,CCCSc1ncc(Br)c(C(=O)NC(CCSC)C(=O)Nc2ccc(C)cc2)n1,495.05295,[M-H]-,30.0,test,CCCSc1ncc(Br)c(C(=O)NC(CCSC)C(=O)Nc2ccc(C)cc2)n1 +540066,CCCSc1ncc(Br)c(C(=O)NC(CCSC)C(=O)Nc2ccc(C)cc2)n1,495.05295,[M-H]-,20.0,test,CCCSc1ncc(Br)c(C(=O)NC(CCSC)C(=O)Nc2ccc(C)cc2)n1 +540067,CCCSc1ncc(Br)c(C(=O)NC(CCSC)C(=O)Nc2cccc(C)c2)n1,497.06751,[M+H]+,20.0,test,CCCSc1ncc(Br)c(C(=O)NC(CCSC)C(=O)Nc2cccc(C)c2)n1 +540068,CCCSc1ncc(Br)c(C(=O)NC(CCSC)C(=O)Nc2cccc(C)c2)n1,497.06751,[M+H]+,20.0,test,CCCSc1ncc(Br)c(C(=O)NC(CCSC)C(=O)Nc2cccc(C)c2)n1 +540069,CCCSc1ncc(Br)c(C(=O)NC(CCSC)C(=O)Nc2cccc(C)c2)n1,497.06751,[M+H]+,60.0,test,CCCSc1ncc(Br)c(C(=O)NC(CCSC)C(=O)Nc2cccc(C)c2)n1 +540070,CCCSc1ncc(Br)c(C(=O)NC(CCSC)C(=O)Nc2cccc(C)c2)n1,497.06751,[M+H]+,15.0,test,CCCSc1ncc(Br)c(C(=O)NC(CCSC)C(=O)Nc2cccc(C)c2)n1 +540071,CCCSc1ncc(Br)c(C(=O)NC(CCSC)C(=O)Nc2cccc(C)c2)n1,497.06751,[M+H]+,20.0,test,CCCSc1ncc(Br)c(C(=O)NC(CCSC)C(=O)Nc2cccc(C)c2)n1 +540072,CCCSc1ncc(Br)c(C(=O)NC(CCSC)C(=O)Nc2ccc(C)cc2)n1,497.06751,[M+H]+,20.0,test,CCCSc1ncc(Br)c(C(=O)NC(CCSC)C(=O)Nc2ccc(C)cc2)n1 +540073,CCCSc1ncc(Br)c(C(=O)NC(CCSC)C(=O)Nc2ccc(C)cc2)n1,497.06751,[M+H]+,20.0,test,CCCSc1ncc(Br)c(C(=O)NC(CCSC)C(=O)Nc2ccc(C)cc2)n1 +540074,CCCSc1ncc(Br)c(C(=O)NC(CCSC)C(=O)Nc2ccc(C)cc2)n1,497.06751,[M+H]+,60.0,test,CCCSc1ncc(Br)c(C(=O)NC(CCSC)C(=O)Nc2ccc(C)cc2)n1 +540075,CCCSc1ncc(Br)c(C(=O)NC(CCSC)C(=O)Nc2ccc(C)cc2)n1,497.06751,[M+H]+,15.0,test,CCCSc1ncc(Br)c(C(=O)NC(CCSC)C(=O)Nc2ccc(C)cc2)n1 +540076,CCCSc1ncc(Br)c(C(=O)NC(CCSC)C(=O)Nc2ccc(C)cc2)n1,497.06751,[M+H]+,20.0,test,CCCSc1ncc(Br)c(C(=O)NC(CCSC)C(=O)Nc2ccc(C)cc2)n1 +540077,CCN(CC)CCn1c(Cc2ccccc2)nc2ccccc21,308.21212,[M+H]+,20.0,test,CCN(CC)CCn1c(Cc2ccccc2)nc2ccccc21 +540078,CCN(CC)CCn1c(Cc2ccccc2)nc2ccccc21,308.21212,[M+H]+,20.0,test,CCN(CC)CCn1c(Cc2ccccc2)nc2ccccc21 +540079,CCN(CC)CCn1c(Cc2ccccc2)nc2ccccc21,308.21212,[M+H]+,60.0,test,CCN(CC)CCn1c(Cc2ccccc2)nc2ccccc21 +540080,CCN(CC)CCn1c(Cc2ccccc2)nc2ccccc21,308.21212,[M+H]+,30.0,test,CCN(CC)CCn1c(Cc2ccccc2)nc2ccccc21 +540081,CCN(CC)CCn1c(Cc2ccccc2)nc2ccccc21,308.21212,[M+H]+,20.0,test,CCN(CC)CCn1c(Cc2ccccc2)nc2ccccc21 +540082,CCN(CC)CCn1c(Cc2ccccc2)nc2ccccc21,308.21212,[M+H]+,20.0,test,CCN(CC)CCn1c(Cc2ccccc2)nc2ccccc21 +540083,CCN(CC)CCn1c(Cc2ccccc2)nc2ccccc21,308.21212,[M+H]+,30.0,test,CCN(CC)CCn1c(Cc2ccccc2)nc2ccccc21 +540084,CCN(CC)CCn1c(Cc2ccccc2)nc2ccccc21,308.21212,[M+H]+,60.0,test,CCN(CC)CCn1c(Cc2ccccc2)nc2ccccc21 +540085,CCC1(CC)NC(=O)N(CC(=O)N(C)C(C)c2cc3ccccc3o2)C1=O,372.19178,[M+H]+,20.0,test,CCC1(CC)NC(=O)N(CC(=O)N(C)C(C)c2cc3ccccc3o2)C1=O +540086,CCC1(CC)NC(=O)N(CC(=O)N(C)C(C)c2cc3ccccc3o2)C1=O,372.19178,[M+H]+,20.0,test,CCC1(CC)NC(=O)N(CC(=O)N(C)C(C)c2cc3ccccc3o2)C1=O +540087,CCC1(CC)NC(=O)N(CC(=O)N(C)C(C)c2cc3ccccc3o2)C1=O,372.19178,[M+H]+,60.0,test,CCC1(CC)NC(=O)N(CC(=O)N(C)C(C)c2cc3ccccc3o2)C1=O +540088,CCC1(CC)NC(=O)N(CC(=O)N(C)C(C)c2cc3ccccc3o2)C1=O,372.19178,[M+H]+,15.0,test,CCC1(CC)NC(=O)N(CC(=O)N(C)C(C)c2cc3ccccc3o2)C1=O +540089,CCC1(CC)NC(=O)N(CC(=O)N(C)C(C)c2cc3ccccc3o2)C1=O,372.19178,[M+H]+,20.0,test,CCC1(CC)NC(=O)N(CC(=O)N(C)C(C)c2cc3ccccc3o2)C1=O +540090,COc1cc(C(=O)Nc2c(C(C)C)cc(O)c(C)c2)cc(OC)c1OC,358.166,[M-H]-,20.0,test,COc1cc(C(=O)Nc2cc(C)c(O)cc2C(C)C)cc(OC)c1OC +540091,COc1cc(C(=O)Nc2c(C(C)C)cc(O)c(C)c2)cc(OC)c1OC,358.166,[M-H]-,20.0,test,COc1cc(C(=O)Nc2cc(C)c(O)cc2C(C)C)cc(OC)c1OC +540092,COc1cc(C(=O)Nc2c(C(C)C)cc(O)c(C)c2)cc(OC)c1OC,358.166,[M-H]-,60.0,test,COc1cc(C(=O)Nc2cc(C)c(O)cc2C(C)C)cc(OC)c1OC +540093,COc1cc(C(=O)Nc2c(C(C)C)cc(O)c(C)c2)cc(OC)c1OC,358.166,[M-H]-,20.0,test,COc1cc(C(=O)Nc2cc(C)c(O)cc2C(C)C)cc(OC)c1OC +540094,COc1cc(C(=O)Nc2c(C(C)C)cc(O)c(C)c2)cc(OC)c1OC,358.166,[M-H]-,45.0,test,COc1cc(C(=O)Nc2cc(C)c(O)cc2C(C)C)cc(OC)c1OC +540095,COc1cc(C(=O)Nc2c(C(C)C)cc(O)c(C)c2)cc(OC)c1OC,358.166,[M-H]-,60.0,test,COc1cc(C(=O)Nc2cc(C)c(O)cc2C(C)C)cc(OC)c1OC +540096,COc1cc(C(=O)Nc2c(C(C)C)cc(O)c(C)c2)cc(OC)c1OC,358.166,[M-H]-,20.0,test,COc1cc(C(=O)Nc2cc(C)c(O)cc2C(C)C)cc(OC)c1OC +540097,COc1cc(C(=O)Nc2c(C(C)C)cc(O)c(C)c2)cc(OC)c1OC,358.166,[M-H]-,45.0,test,COc1cc(C(=O)Nc2cc(C)c(O)cc2C(C)C)cc(OC)c1OC +540098,COc1cc(C(=O)Nc2c(C(C)C)cc(O)c(C)c2)cc(OC)c1OC,360.18055,[M+H]+,20.0,test,COc1cc(C(=O)Nc2cc(C)c(O)cc2C(C)C)cc(OC)c1OC +540099,COc1cc(C(=O)Nc2c(C(C)C)cc(O)c(C)c2)cc(OC)c1OC,360.18055,[M+H]+,20.0,test,COc1cc(C(=O)Nc2cc(C)c(O)cc2C(C)C)cc(OC)c1OC +540100,COc1cc(C(=O)Nc2c(C(C)C)cc(O)c(C)c2)cc(OC)c1OC,360.18055,[M+H]+,60.0,test,COc1cc(C(=O)Nc2cc(C)c(O)cc2C(C)C)cc(OC)c1OC +540101,COc1cc(C(=O)Nc2c(C(C)C)cc(O)c(C)c2)cc(OC)c1OC,360.18055,[M+H]+,30.0,test,COc1cc(C(=O)Nc2cc(C)c(O)cc2C(C)C)cc(OC)c1OC +540102,COc1cc(C(=O)Nc2c(C(C)C)cc(O)c(C)c2)cc(OC)c1OC,360.18055,[M+H]+,20.0,test,COc1cc(C(=O)Nc2cc(C)c(O)cc2C(C)C)cc(OC)c1OC +540103,COc1cc(C(=O)Nc2c(C(C)C)cc(O)c(C)c2)cc(OC)c1OC,360.18055,[M+H]+,60.0,test,COc1cc(C(=O)Nc2cc(C)c(O)cc2C(C)C)cc(OC)c1OC +540104,COc1cc(C(=O)Nc2c(C(C)C)cc(O)c(C)c2)cc(OC)c1OC,360.18055,[M+H]+,30.0,test,COc1cc(C(=O)Nc2cc(C)c(O)cc2C(C)C)cc(OC)c1OC +540105,COc1cc(C(=O)Nc2c(C(C)C)cc(O)c(C)c2)cc(OC)c1OC,360.18055,[M+H]+,20.0,test,COc1cc(C(=O)Nc2cc(C)c(O)cc2C(C)C)cc(OC)c1OC +540106,Cc1c(C)oc(CN2CCCN(C(C)C(=O)Nc3c(Cl)c(Cl)ccc3)CC2)n1,425.15056,[M+H]+,20.0,test,Cc1nc(CN2CCCN(C(C)C(=O)Nc3cccc(Cl)c3Cl)CC2)oc1C +540107,Cc1c(C)oc(CN2CCCN(C(C)C(=O)Nc3c(Cl)c(Cl)ccc3)CC2)n1,425.15056,[M+H]+,20.0,test,Cc1nc(CN2CCCN(C(C)C(=O)Nc3cccc(Cl)c3Cl)CC2)oc1C +540108,Cc1c(C)oc(CN2CCCN(C(C)C(=O)Nc3c(Cl)c(Cl)ccc3)CC2)n1,425.15056,[M+H]+,60.0,test,Cc1nc(CN2CCCN(C(C)C(=O)Nc3cccc(Cl)c3Cl)CC2)oc1C +540109,Cc1c(C)oc(CN2CCCN(C(C)C(=O)Nc3c(Cl)c(Cl)ccc3)CC2)n1,425.15056,[M+H]+,30.0,test,Cc1nc(CN2CCCN(C(C)C(=O)Nc3cccc(Cl)c3Cl)CC2)oc1C +540110,Cc1c(C)oc(CN2CCCN(C(C)C(=O)Nc3c(Cl)c(Cl)ccc3)CC2)n1,425.15056,[M+H]+,20.0,test,Cc1nc(CN2CCCN(C(C)C(=O)Nc3cccc(Cl)c3Cl)CC2)oc1C +540111,Cc1c(C)oc(CN2CCCN(C(C)C(=O)Nc3c(Cl)c(Cl)ccc3)CC2)n1,425.15056,[M+H]+,60.0,test,Cc1nc(CN2CCCN(C(C)C(=O)Nc3cccc(Cl)c3Cl)CC2)oc1C +540112,Cc1c(C)oc(CN2CCCN(C(C)C(=O)Nc3c(Cl)c(Cl)ccc3)CC2)n1,425.15056,[M+H]+,30.0,test,Cc1nc(CN2CCCN(C(C)C(=O)Nc3cccc(Cl)c3Cl)CC2)oc1C +540113,Cc1c(C)oc(CN2CCCN(C(C)C(=O)Nc3c(Cl)c(Cl)ccc3)CC2)n1,425.15056,[M+H]+,20.0,test,Cc1nc(CN2CCCN(C(C)C(=O)Nc3cccc(Cl)c3Cl)CC2)oc1C +540114,CC(C)n1cnc2c(Nc3cc(Cl)ccc3)nc(N[C@H]3CCCC[C@@H]3N)nc21,400.2011,[M+H]+,20.0,test,CC(C)n1cnc2c(Nc3cccc(Cl)c3)nc(N[C@H]3CCCC[C@@H]3N)nc21 +540115,CC(C)n1cnc2c(Nc3cc(Cl)ccc3)nc(N[C@H]3CCCC[C@@H]3N)nc21,400.2011,[M+H]+,20.0,test,CC(C)n1cnc2c(Nc3cccc(Cl)c3)nc(N[C@H]3CCCC[C@@H]3N)nc21 +540116,CC(C)n1cnc2c(Nc3cc(Cl)ccc3)nc(N[C@H]3CCCC[C@@H]3N)nc21,400.2011,[M+H]+,30.0,test,CC(C)n1cnc2c(Nc3cccc(Cl)c3)nc(N[C@H]3CCCC[C@@H]3N)nc21 +540117,CC(C)n1cnc2c(Nc3cc(Cl)ccc3)nc(N[C@H]3CCCC[C@@H]3N)nc21,400.2011,[M+H]+,60.0,test,CC(C)n1cnc2c(Nc3cccc(Cl)c3)nc(N[C@H]3CCCC[C@@H]3N)nc21 +540118,CC(C)n1cnc2c(Nc3cc(Cl)ccc3)nc(N[C@H]3CCCC[C@@H]3N)nc21,400.2011,[M+H]+,20.0,test,CC(C)n1cnc2c(Nc3cccc(Cl)c3)nc(N[C@H]3CCCC[C@@H]3N)nc21 +540119,CC(C)c1nccc(NC2CCN(C(=O)CCc3ccccc3)C2)n1,337.20339,[M-H]-,20.0,test,CC(C)c1nccc(NC2CCN(C(=O)CCc3ccccc3)C2)n1 +540120,CC(C)c1nccc(NC2CCN(C(=O)CCc3ccccc3)C2)n1,337.20339,[M-H]-,20.0,test,CC(C)c1nccc(NC2CCN(C(=O)CCc3ccccc3)C2)n1 +540121,CC(C)c1nccc(NC2CCN(C(=O)CCc3ccccc3)C2)n1,337.20339,[M-H]-,60.0,test,CC(C)c1nccc(NC2CCN(C(=O)CCc3ccccc3)C2)n1 +540122,CC(C)c1nccc(NC2CCN(C(=O)CCc3ccccc3)C2)n1,337.20339,[M-H]-,20.0,test,CC(C)c1nccc(NC2CCN(C(=O)CCc3ccccc3)C2)n1 +540123,CC(C)c1nccc(NC2CCN(C(=O)CCc3ccccc3)C2)n1,337.20339,[M-H]-,45.0,test,CC(C)c1nccc(NC2CCN(C(=O)CCc3ccccc3)C2)n1 +540124,O=C(NCCc1cn2ccccc2n1)NC12CC3CC(CC(C3)C1)C2,383.20886,[M+FA]-,20.0,test,O=C(NCCc1cn2ccccc2n1)NC12CC3CC(CC(C3)C1)C2 +540125,O=C(NCCc1cn2ccccc2n1)NC12CC3CC(CC(C3)C1)C2,383.20886,[M+FA]-,15.0,test,O=C(NCCc1cn2ccccc2n1)NC12CC3CC(CC(C3)C1)C2 +540126,O=C(NCCc1cn2ccccc2n1)NC12CC3CC(CC(C3)C1)C2,383.20886,[M+FA]-,20.0,test,O=C(NCCc1cn2ccccc2n1)NC12CC3CC(CC(C3)C1)C2 +540127,CC(C)c1nccc(NC2CCN(C(=O)CCc3ccccc3)C2)n1,339.21794,[M+H]+,20.0,test,CC(C)c1nccc(NC2CCN(C(=O)CCc3ccccc3)C2)n1 +540128,CC(C)c1nccc(NC2CCN(C(=O)CCc3ccccc3)C2)n1,339.21794,[M+H]+,20.0,test,CC(C)c1nccc(NC2CCN(C(=O)CCc3ccccc3)C2)n1 +540129,CC(C)c1nccc(NC2CCN(C(=O)CCc3ccccc3)C2)n1,339.21794,[M+H]+,60.0,test,CC(C)c1nccc(NC2CCN(C(=O)CCc3ccccc3)C2)n1 +540130,CC(C)c1nccc(NC2CCN(C(=O)CCc3ccccc3)C2)n1,339.21794,[M+H]+,20.0,test,CC(C)c1nccc(NC2CCN(C(=O)CCc3ccccc3)C2)n1 +540131,CC(C)c1nccc(NC2CCN(C(=O)CCc3ccccc3)C2)n1,339.21794,[M+H]+,45.0,test,CC(C)c1nccc(NC2CCN(C(=O)CCc3ccccc3)C2)n1 +540132,CC(C)c1nccc(NC2CCN(C(=O)CCc3ccccc3)C2)n1,339.21794,[M+H]+,60.0,test,CC(C)c1nccc(NC2CCN(C(=O)CCc3ccccc3)C2)n1 +540133,CC(C)c1nccc(NC2CCN(C(=O)CCc3ccccc3)C2)n1,339.21794,[M+H]+,20.0,test,CC(C)c1nccc(NC2CCN(C(=O)CCc3ccccc3)C2)n1 +540134,CC(C)c1nccc(NC2CCN(C(=O)CCc3ccccc3)C2)n1,339.21794,[M+H]+,45.0,test,CC(C)c1nccc(NC2CCN(C(=O)CCc3ccccc3)C2)n1 +540135,Cc1c(C)c(N2CCN(C(=O)C3CCc4cncn4C3)CC2)ccc1,339.21794,[M+H]+,20.0,test,Cc1cccc(N2CCN(C(=O)C3CCc4cncn4C3)CC2)c1C +540136,Cc1c(C)c(N2CCN(C(=O)C3CCc4cncn4C3)CC2)ccc1,339.21794,[M+H]+,20.0,test,Cc1cccc(N2CCN(C(=O)C3CCc4cncn4C3)CC2)c1C +540137,Cc1c(C)c(N2CCN(C(=O)C3CCc4cncn4C3)CC2)ccc1,339.21794,[M+H]+,60.0,test,Cc1cccc(N2CCN(C(=O)C3CCc4cncn4C3)CC2)c1C +540138,Cc1c(C)c(N2CCN(C(=O)C3CCc4cncn4C3)CC2)ccc1,339.21794,[M+H]+,20.0,test,Cc1cccc(N2CCN(C(=O)C3CCc4cncn4C3)CC2)c1C +540139,Cc1c(C)c(N2CCN(C(=O)C3CCc4cncn4C3)CC2)ccc1,339.21794,[M+H]+,45.0,test,Cc1cccc(N2CCN(C(=O)C3CCc4cncn4C3)CC2)c1C +540140,Cc1c(C)c(N2CCN(C(=O)C3CCc4cncn4C3)CC2)ccc1,339.21794,[M+H]+,60.0,test,Cc1cccc(N2CCN(C(=O)C3CCc4cncn4C3)CC2)c1C +540141,Cc1c(C)c(N2CCN(C(=O)C3CCc4cncn4C3)CC2)ccc1,339.21794,[M+H]+,20.0,test,Cc1cccc(N2CCN(C(=O)C3CCc4cncn4C3)CC2)c1C +540142,O=C(c1ccc(C2CCCCC2)cc1)N1CCCC(n2ccnn2)C1,339.21794,[M+H]+,20.0,test,O=C(c1ccc(C2CCCCC2)cc1)N1CCCC(n2ccnn2)C1 +540143,O=C(c1ccc(C2CCCCC2)cc1)N1CCCC(n2ccnn2)C1,339.21794,[M+H]+,20.0,test,O=C(c1ccc(C2CCCCC2)cc1)N1CCCC(n2ccnn2)C1 +540144,O=C(c1ccc(C2CCCCC2)cc1)N1CCCC(n2ccnn2)C1,339.21794,[M+H]+,60.0,test,O=C(c1ccc(C2CCCCC2)cc1)N1CCCC(n2ccnn2)C1 +540145,O=C(c1ccc(C2CCCCC2)cc1)N1CCCC(n2ccnn2)C1,339.21794,[M+H]+,30.0,test,O=C(c1ccc(C2CCCCC2)cc1)N1CCCC(n2ccnn2)C1 +540146,O=C(c1ccc(C2CCCCC2)cc1)N1CCCC(n2ccnn2)C1,339.21794,[M+H]+,20.0,test,O=C(c1ccc(C2CCCCC2)cc1)N1CCCC(n2ccnn2)C1 +540147,O=C(c1ccc(C2CCCCC2)cc1)N1CCCC(n2ccnn2)C1,339.21794,[M+H]+,60.0,test,O=C(c1ccc(C2CCCCC2)cc1)N1CCCC(n2ccnn2)C1 +540148,O=C(c1ccc(C2CCCCC2)cc1)N1CCCC(n2ccnn2)C1,339.21794,[M+H]+,30.0,test,O=C(c1ccc(C2CCCCC2)cc1)N1CCCC(n2ccnn2)C1 +540149,O=C(c1ccc(C2CCCCC2)cc1)N1CCCC(n2ccnn2)C1,339.21794,[M+H]+,20.0,test,O=C(c1ccc(C2CCCCC2)cc1)N1CCCC(n2ccnn2)C1 +540150,O=C(NCCc1cn2ccccc2n1)NC12CC3CC(CC(C3)C1)C2,339.21794,[M+H]+,20.0,test,O=C(NCCc1cn2ccccc2n1)NC12CC3CC(CC(C3)C1)C2 +540151,O=C(NCCc1cn2ccccc2n1)NC12CC3CC(CC(C3)C1)C2,339.21794,[M+H]+,20.0,test,O=C(NCCc1cn2ccccc2n1)NC12CC3CC(CC(C3)C1)C2 +540152,O=C(NCCc1cn2ccccc2n1)NC12CC3CC(CC(C3)C1)C2,339.21794,[M+H]+,60.0,test,O=C(NCCc1cn2ccccc2n1)NC12CC3CC(CC(C3)C1)C2 +540153,O=C(NCCc1cn2ccccc2n1)NC12CC3CC(CC(C3)C1)C2,339.21794,[M+H]+,30.0,test,O=C(NCCc1cn2ccccc2n1)NC12CC3CC(CC(C3)C1)C2 +540154,O=C(NCCc1cn2ccccc2n1)NC12CC3CC(CC(C3)C1)C2,339.21794,[M+H]+,20.0,test,O=C(NCCc1cn2ccccc2n1)NC12CC3CC(CC(C3)C1)C2 +540155,O=C(NCCc1cn2ccccc2n1)NC12CC3CC(CC(C3)C1)C2,339.21794,[M+H]+,60.0,test,O=C(NCCc1cn2ccccc2n1)NC12CC3CC(CC(C3)C1)C2 +540156,O=C(NCCc1cn2ccccc2n1)NC12CC3CC(CC(C3)C1)C2,339.21794,[M+H]+,30.0,test,O=C(NCCc1cn2ccccc2n1)NC12CC3CC(CC(C3)C1)C2 +540157,O=C(NCCc1cn2ccccc2n1)NC12CC3CC(CC(C3)C1)C2,339.21794,[M+H]+,20.0,test,O=C(NCCc1cn2ccccc2n1)NC12CC3CC(CC(C3)C1)C2 +540158,CC(=Cc1ccccc1)CN1CCN(C)C(c2nc(C3CC3)no2)C1,339.21794,[M+H]+,20.0,test,CC(=Cc1ccccc1)CN1CCN(C)C(c2nc(C3CC3)no2)C1 +540159,CC(=Cc1ccccc1)CN1CCN(C)C(c2nc(C3CC3)no2)C1,339.21794,[M+H]+,20.0,test,CC(=Cc1ccccc1)CN1CCN(C)C(c2nc(C3CC3)no2)C1 +540160,CC(=Cc1ccccc1)CN1CCN(C)C(c2nc(C3CC3)no2)C1,339.21794,[M+H]+,30.0,test,CC(=Cc1ccccc1)CN1CCN(C)C(c2nc(C3CC3)no2)C1 +540161,CC(=Cc1ccccc1)CN1CCN(C)C(c2nc(C3CC3)no2)C1,339.21794,[M+H]+,60.0,test,CC(=Cc1ccccc1)CN1CCN(C)C(c2nc(C3CC3)no2)C1 +540162,CC(=Cc1ccccc1)CN1CCN(C)C(c2nc(C3CC3)no2)C1,339.21794,[M+H]+,15.0,test,CC(=Cc1ccccc1)CN1CCN(C)C(c2nc(C3CC3)no2)C1 +540163,CC(=Cc1ccccc1)CN1CCN(C)C(c2nc(C3CC3)no2)C1,339.21794,[M+H]+,20.0,test,CC(=Cc1ccccc1)CN1CCN(C)C(c2nc(C3CC3)no2)C1 +540164,CC(=Cc1ccccc1)CN1CCN(C)C(c2nc(C3CC3)no2)C1,339.21794,[M+H]+,60.0,test,CC(=Cc1ccccc1)CN1CCN(C)C(c2nc(C3CC3)no2)C1 +540165,CC(=Cc1ccccc1)CN1CCN(C)C(c2nc(C3CC3)no2)C1,339.21794,[M+H]+,20.0,test,CC(=Cc1ccccc1)CN1CCN(C)C(c2nc(C3CC3)no2)C1 +540166,Cc1ccccc1C(=O)NC1CCN(c2nc(C(C)C)ncc2)CC1,339.21794,[M+H]+,20.0,test,Cc1ccccc1C(=O)NC1CCN(c2ccnc(C(C)C)n2)CC1 +540167,Cc1ccccc1C(=O)NC1CCN(c2nc(C(C)C)ncc2)CC1,339.21794,[M+H]+,20.0,test,Cc1ccccc1C(=O)NC1CCN(c2ccnc(C(C)C)n2)CC1 +540168,Cc1ccccc1C(=O)NC1CCN(c2nc(C(C)C)ncc2)CC1,339.21794,[M+H]+,60.0,test,Cc1ccccc1C(=O)NC1CCN(c2ccnc(C(C)C)n2)CC1 +540169,Cc1ccccc1C(=O)NC1CCN(c2nc(C(C)C)ncc2)CC1,339.21794,[M+H]+,20.0,test,Cc1ccccc1C(=O)NC1CCN(c2ccnc(C(C)C)n2)CC1 +540170,Cc1ccccc1C(=O)NC1CCN(c2nc(C(C)C)ncc2)CC1,339.21794,[M+H]+,45.0,test,Cc1ccccc1C(=O)NC1CCN(c2ccnc(C(C)C)n2)CC1 +540171,Cc1ccccc1C(=O)NC1CCN(c2nc(C(C)C)ncc2)CC1,339.21794,[M+H]+,60.0,test,Cc1ccccc1C(=O)NC1CCN(c2ccnc(C(C)C)n2)CC1 +540172,Cc1ccccc1C(=O)NC1CCN(c2nc(C(C)C)ncc2)CC1,339.21794,[M+H]+,20.0,test,Cc1ccccc1C(=O)NC1CCN(c2ccnc(C(C)C)n2)CC1 +540173,Cc1ccccc1C(=O)NC1CCN(c2nc(C(C)C)ncc2)CC1,339.21794,[M+H]+,45.0,test,Cc1ccccc1C(=O)NC1CCN(c2ccnc(C(C)C)n2)CC1 +540174,CC1Cn2nc(C(=O)N3CCC(Cc4ccccc4)CC3)cc2CN1,339.21794,[M+H]+,20.0,test,CC1Cn2nc(C(=O)N3CCC(Cc4ccccc4)CC3)cc2CN1 +540175,CC1Cn2nc(C(=O)N3CCC(Cc4ccccc4)CC3)cc2CN1,339.21794,[M+H]+,20.0,test,CC1Cn2nc(C(=O)N3CCC(Cc4ccccc4)CC3)cc2CN1 +540176,CC1Cn2nc(C(=O)N3CCC(Cc4ccccc4)CC3)cc2CN1,339.21794,[M+H]+,60.0,test,CC1Cn2nc(C(=O)N3CCC(Cc4ccccc4)CC3)cc2CN1 +540177,CC1Cn2nc(C(=O)N3CCC(Cc4ccccc4)CC3)cc2CN1,339.21794,[M+H]+,15.0,test,CC1Cn2nc(C(=O)N3CCC(Cc4ccccc4)CC3)cc2CN1 +540178,CC1Cn2nc(C(=O)N3CCC(Cc4ccccc4)CC3)cc2CN1,339.21794,[M+H]+,20.0,test,CC1Cn2nc(C(=O)N3CCC(Cc4ccccc4)CC3)cc2CN1 +540179,CC1Cn2nc(C(=O)N3CCC(Cc4ccccc4)CC3)cc2CN1,339.21794,[M+H]+,45.0,test,CC1Cn2nc(C(=O)N3CCC(Cc4ccccc4)CC3)cc2CN1 +540180,CC1Cn2nc(C(=O)N3CCC(Cc4ccccc4)CC3)cc2CN1,339.21794,[M+H]+,60.0,test,CC1Cn2nc(C(=O)N3CCC(Cc4ccccc4)CC3)cc2CN1 +540181,CC1Cn2nc(C(=O)N3CCC(Cc4ccccc4)CC3)cc2CN1,339.21794,[M+H]+,20.0,test,CC1Cn2nc(C(=O)N3CCC(Cc4ccccc4)CC3)cc2CN1 +540182,CCN(CC)C(=O)N[C@H]1C=C2c3c4c(c[nH]c4ccc3)C[C@H]2N(C)C1,339.21794,[M+H]+,20.0,test,CCN(CC)C(=O)N[C@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1 +540183,CCN(CC)C(=O)N[C@H]1C=C2c3c4c(c[nH]c4ccc3)C[C@H]2N(C)C1,339.21794,[M+H]+,20.0,test,CCN(CC)C(=O)N[C@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1 +540184,CCN(CC)C(=O)N[C@H]1C=C2c3c4c(c[nH]c4ccc3)C[C@H]2N(C)C1,339.21794,[M+H]+,60.0,test,CCN(CC)C(=O)N[C@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1 +540185,CCN(CC)C(=O)N[C@H]1C=C2c3c4c(c[nH]c4ccc3)C[C@H]2N(C)C1,339.21794,[M+H]+,30.0,test,CCN(CC)C(=O)N[C@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1 +540186,CCN(CC)C(=O)N[C@H]1C=C2c3c4c(c[nH]c4ccc3)C[C@H]2N(C)C1,339.21794,[M+H]+,20.0,test,CCN(CC)C(=O)N[C@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1 +540187,CCN(CC)C(=O)N[C@H]1C=C2c3c4c(c[nH]c4ccc3)C[C@H]2N(C)C1,339.21794,[M+H]+,60.0,test,CCN(CC)C(=O)N[C@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1 +540188,CCN(CC)C(=O)N[C@H]1C=C2c3c4c(c[nH]c4ccc3)C[C@H]2N(C)C1,339.21794,[M+H]+,30.0,test,CCN(CC)C(=O)N[C@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1 +540189,CCN(CC)C(=O)N[C@H]1C=C2c3c4c(c[nH]c4ccc3)C[C@H]2N(C)C1,339.21794,[M+H]+,20.0,test,CCN(CC)C(=O)N[C@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1 +540190,O=C(NCC1CCCCC1)c1cc2c(cc1)ncnc2N1CCCC1,337.20339,[M-H]-,20.0,test,O=C(NCC1CCCCC1)c1ccc2ncnc(N3CCCC3)c2c1 +540191,O=C(NCC1CCCCC1)c1cc2c(cc1)ncnc2N1CCCC1,337.20339,[M-H]-,20.0,test,O=C(NCC1CCCCC1)c1ccc2ncnc(N3CCCC3)c2c1 +540192,O=C(NCC1CCCCC1)c1cc2c(cc1)ncnc2N1CCCC1,337.20339,[M-H]-,20.0,test,O=C(NCC1CCCCC1)c1ccc2ncnc(N3CCCC3)c2c1 +540193,O=C(NCC1CCCCC1)c1cc2c(cc1)ncnc2N1CCCC1,337.20339,[M-H]-,45.0,test,O=C(NCC1CCCCC1)c1ccc2ncnc(N3CCCC3)c2c1 +540194,O=C(NCC1CCCCC1)c1cc2c(cc1)ncnc2N1CCCC1,383.20886,[M+FA]-,20.0,test,O=C(NCC1CCCCC1)c1ccc2ncnc(N3CCCC3)c2c1 +540195,O=C(NCC1CCCCC1)c1cc2c(cc1)ncnc2N1CCCC1,383.20886,[M+FA]-,20.0,test,O=C(NCC1CCCCC1)c1ccc2ncnc(N3CCCC3)c2c1 +540196,O=C(NCC1CCCCC1)c1cc2c(cc1)ncnc2N1CCCC1,383.20886,[M+FA]-,60.0,test,O=C(NCC1CCCCC1)c1ccc2ncnc(N3CCCC3)c2c1 +540197,O=C(NCC1CCCCC1)c1cc2c(cc1)ncnc2N1CCCC1,383.20886,[M+FA]-,15.0,test,O=C(NCC1CCCCC1)c1ccc2ncnc(N3CCCC3)c2c1 +540198,O=C(NCC1CCCCC1)c1cc2c(cc1)ncnc2N1CCCC1,383.20886,[M+FA]-,20.0,test,O=C(NCC1CCCCC1)c1ccc2ncnc(N3CCCC3)c2c1 +540199,O=C(NCC1CCCCC1)c1cc2c(cc1)ncnc2N1CCCC1,383.20886,[M+FA]-,60.0,test,O=C(NCC1CCCCC1)c1ccc2ncnc(N3CCCC3)c2c1 +540200,O=C(NCC1CCCCC1)c1cc2c(cc1)ncnc2N1CCCC1,383.20886,[M+FA]-,15.0,test,O=C(NCC1CCCCC1)c1ccc2ncnc(N3CCCC3)c2c1 +540201,O=C(NCC1CCCCC1)c1cc2c(cc1)ncnc2N1CCCC1,383.20886,[M+FA]-,20.0,test,O=C(NCC1CCCCC1)c1ccc2ncnc(N3CCCC3)c2c1 +540202,O=C(NCC1CCCCC1)c1cc2c(cc1)ncnc2N1CCCC1,339.21794,[M+H]+,20.0,test,O=C(NCC1CCCCC1)c1ccc2ncnc(N3CCCC3)c2c1 +540203,O=C(NCC1CCCCC1)c1cc2c(cc1)ncnc2N1CCCC1,339.21794,[M+H]+,20.0,test,O=C(NCC1CCCCC1)c1ccc2ncnc(N3CCCC3)c2c1 +540204,O=C(NCC1CCCCC1)c1cc2c(cc1)ncnc2N1CCCC1,339.21794,[M+H]+,60.0,test,O=C(NCC1CCCCC1)c1ccc2ncnc(N3CCCC3)c2c1 +540205,O=C(NCC1CCCCC1)c1cc2c(cc1)ncnc2N1CCCC1,339.21794,[M+H]+,20.0,test,O=C(NCC1CCCCC1)c1ccc2ncnc(N3CCCC3)c2c1 +540206,O=C(NCC1CCCCC1)c1cc2c(cc1)ncnc2N1CCCC1,339.21794,[M+H]+,75.0,test,O=C(NCC1CCCCC1)c1ccc2ncnc(N3CCCC3)c2c1 +540207,Cc1nc(N2CCCC2)nc(C)c1NC(=O)CCCc1ccccc1,337.20339,[M-H]-,20.0,test,Cc1nc(N2CCCC2)nc(C)c1NC(=O)CCCc1ccccc1 +540208,Cc1nc(N2CCCC2)nc(C)c1NC(=O)CCCc1ccccc1,337.20339,[M-H]-,20.0,test,Cc1nc(N2CCCC2)nc(C)c1NC(=O)CCCc1ccccc1 +540209,Cc1nc(N2CCCC2)nc(C)c1NC(=O)CCCc1ccccc1,337.20339,[M-H]-,45.0,test,Cc1nc(N2CCCC2)nc(C)c1NC(=O)CCCc1ccccc1 +540210,Cc1nc(N2CCCC2)nc(C)c1NC(=O)CCCc1ccccc1,337.20339,[M-H]-,60.0,test,Cc1nc(N2CCCC2)nc(C)c1NC(=O)CCCc1ccccc1 +540211,Cc1nc(N2CCCC2)nc(C)c1NC(=O)CCCc1ccccc1,337.20339,[M-H]-,20.0,test,Cc1nc(N2CCCC2)nc(C)c1NC(=O)CCCc1ccccc1 +540212,Cc1nc(N2CCCC2)nc(C)c1NC(=O)CCCc1ccccc1,383.20886,[M+FA]-,20.0,test,Cc1nc(N2CCCC2)nc(C)c1NC(=O)CCCc1ccccc1 +540213,Cc1nc(N2CCCC2)nc(C)c1NC(=O)CCCc1ccccc1,383.20886,[M+FA]-,20.0,test,Cc1nc(N2CCCC2)nc(C)c1NC(=O)CCCc1ccccc1 +540214,Cc1nc(N2CCCC2)nc(C)c1NC(=O)CCCc1ccccc1,383.20886,[M+FA]-,60.0,test,Cc1nc(N2CCCC2)nc(C)c1NC(=O)CCCc1ccccc1 +540215,Cc1nc(N2CCCC2)nc(C)c1NC(=O)CCCc1ccccc1,383.20886,[M+FA]-,15.0,test,Cc1nc(N2CCCC2)nc(C)c1NC(=O)CCCc1ccccc1 +540216,Cc1nc(N2CCCC2)nc(C)c1NC(=O)CCCc1ccccc1,383.20886,[M+FA]-,20.0,test,Cc1nc(N2CCCC2)nc(C)c1NC(=O)CCCc1ccccc1 +540217,CN(C)c1cccc(C(=O)NCC2CCN(c3ccccn3)CC2)c1,339.21794,[M+H]+,20.0,test,CN(C)c1cccc(C(=O)NCC2CCN(c3ccccn3)CC2)c1 +540218,CN(C)c1cccc(C(=O)NCC2CCN(c3ccccn3)CC2)c1,339.21794,[M+H]+,20.0,test,CN(C)c1cccc(C(=O)NCC2CCN(c3ccccn3)CC2)c1 +540219,CN(C)c1cccc(C(=O)NCC2CCN(c3ccccn3)CC2)c1,339.21794,[M+H]+,45.0,test,CN(C)c1cccc(C(=O)NCC2CCN(c3ccccn3)CC2)c1 +540220,CN(C)c1cccc(C(=O)NCC2CCN(c3ccccn3)CC2)c1,339.21794,[M+H]+,60.0,test,CN(C)c1cccc(C(=O)NCC2CCN(c3ccccn3)CC2)c1 +540221,CN(C)c1cccc(C(=O)NCC2CCN(c3ccccn3)CC2)c1,339.21794,[M+H]+,20.0,test,CN(C)c1cccc(C(=O)NCC2CCN(c3ccccn3)CC2)c1 +540222,CN(C)c1cccc(C(=O)NCC2CCN(c3ccccn3)CC2)c1,339.21794,[M+H]+,45.0,test,CN(C)c1cccc(C(=O)NCC2CCN(c3ccccn3)CC2)c1 +540223,CN(C)c1cccc(C(=O)NCC2CCN(c3ccccn3)CC2)c1,339.21794,[M+H]+,60.0,test,CN(C)c1cccc(C(=O)NCC2CCN(c3ccccn3)CC2)c1 +540224,CN(C)c1cccc(C(=O)NCC2CCN(c3ccccn3)CC2)c1,339.21794,[M+H]+,20.0,test,CN(C)c1cccc(C(=O)NCC2CCN(c3ccccn3)CC2)c1 +540225,Cc1cc(N(C)C2CCN(C(=O)CCc3ccccc3)CC2)ncn1,339.21794,[M+H]+,20.0,test,Cc1cc(N(C)C2CCN(C(=O)CCc3ccccc3)CC2)ncn1 +540226,Cc1cc(N(C)C2CCN(C(=O)CCc3ccccc3)CC2)ncn1,339.21794,[M+H]+,20.0,test,Cc1cc(N(C)C2CCN(C(=O)CCc3ccccc3)CC2)ncn1 +540227,Cc1cc(N(C)C2CCN(C(=O)CCc3ccccc3)CC2)ncn1,339.21794,[M+H]+,45.0,test,Cc1cc(N(C)C2CCN(C(=O)CCc3ccccc3)CC2)ncn1 +540228,Cc1cc(N(C)C2CCN(C(=O)CCc3ccccc3)CC2)ncn1,339.21794,[M+H]+,60.0,test,Cc1cc(N(C)C2CCN(C(=O)CCc3ccccc3)CC2)ncn1 +540229,Cc1cc(N(C)C2CCN(C(=O)CCc3ccccc3)CC2)ncn1,339.21794,[M+H]+,20.0,test,Cc1cc(N(C)C2CCN(C(=O)CCc3ccccc3)CC2)ncn1 +540230,Cc1cc(N(C)C2CCN(C(=O)CCc3ccccc3)CC2)ncn1,339.21794,[M+H]+,45.0,test,Cc1cc(N(C)C2CCN(C(=O)CCc3ccccc3)CC2)ncn1 +540231,Cc1cc(N(C)C2CCN(C(=O)CCc3ccccc3)CC2)ncn1,339.21794,[M+H]+,20.0,test,Cc1cc(N(C)C2CCN(C(=O)CCc3ccccc3)CC2)ncn1 +540232,Cc1cc(N(C)C2CCN(C(=O)CCc3ccccc3)CC2)ncn1,339.21794,[M+H]+,60.0,test,Cc1cc(N(C)C2CCN(C(=O)CCc3ccccc3)CC2)ncn1 +540233,CCC(C(=O)NCc1cc(C)nc(N2CCCC2)n1)c1ccccc1,339.21794,[M+H]+,20.0,test,CCC(C(=O)NCc1cc(C)nc(N2CCCC2)n1)c1ccccc1 +540234,CCC(C(=O)NCc1cc(C)nc(N2CCCC2)n1)c1ccccc1,339.21794,[M+H]+,20.0,test,CCC(C(=O)NCc1cc(C)nc(N2CCCC2)n1)c1ccccc1 +540235,CCC(C(=O)NCc1cc(C)nc(N2CCCC2)n1)c1ccccc1,339.21794,[M+H]+,45.0,test,CCC(C(=O)NCc1cc(C)nc(N2CCCC2)n1)c1ccccc1 +540236,CCC(C(=O)NCc1cc(C)nc(N2CCCC2)n1)c1ccccc1,339.21794,[M+H]+,60.0,test,CCC(C(=O)NCc1cc(C)nc(N2CCCC2)n1)c1ccccc1 +540237,CCC(C(=O)NCc1cc(C)nc(N2CCCC2)n1)c1ccccc1,339.21794,[M+H]+,20.0,test,CCC(C(=O)NCc1cc(C)nc(N2CCCC2)n1)c1ccccc1 +540238,CCC(C(=O)NCc1cc(C)nc(N2CCCC2)n1)c1ccccc1,339.21794,[M+H]+,45.0,test,CCC(C(=O)NCc1cc(C)nc(N2CCCC2)n1)c1ccccc1 +540239,CCC(C(=O)NCc1cc(C)nc(N2CCCC2)n1)c1ccccc1,339.21794,[M+H]+,60.0,test,CCC(C(=O)NCc1cc(C)nc(N2CCCC2)n1)c1ccccc1 +540240,CCC(C(=O)NCc1cc(C)nc(N2CCCC2)n1)c1ccccc1,339.21794,[M+H]+,20.0,test,CCC(C(=O)NCc1cc(C)nc(N2CCCC2)n1)c1ccccc1 +540241,Cc1cccc(N2CCN(C(=O)c3cn4c(n3)CCCC4)CC2)c1C,339.21794,[M+H]+,20.0,test,Cc1cccc(N2CCN(C(=O)c3cn4c(n3)CCCC4)CC2)c1C +540242,Cc1cccc(N2CCN(C(=O)c3cn4c(n3)CCCC4)CC2)c1C,339.21794,[M+H]+,20.0,test,Cc1cccc(N2CCN(C(=O)c3cn4c(n3)CCCC4)CC2)c1C +540243,Cc1cccc(N2CCN(C(=O)c3cn4c(n3)CCCC4)CC2)c1C,339.21794,[M+H]+,45.0,test,Cc1cccc(N2CCN(C(=O)c3cn4c(n3)CCCC4)CC2)c1C +540244,Cc1cccc(N2CCN(C(=O)c3cn4c(n3)CCCC4)CC2)c1C,339.21794,[M+H]+,60.0,test,Cc1cccc(N2CCN(C(=O)c3cn4c(n3)CCCC4)CC2)c1C +540245,Cc1cccc(N2CCN(C(=O)c3cn4c(n3)CCCC4)CC2)c1C,339.21794,[M+H]+,20.0,test,Cc1cccc(N2CCN(C(=O)c3cn4c(n3)CCCC4)CC2)c1C +540246,Cc1cccc(N2CCN(C(=O)c3cn4c(n3)CCCC4)CC2)c1C,339.21794,[M+H]+,60.0,test,Cc1cccc(N2CCN(C(=O)c3cn4c(n3)CCCC4)CC2)c1C +540247,Cc1cccc(N2CCN(C(=O)c3cn4c(n3)CCCC4)CC2)c1C,339.21794,[M+H]+,45.0,test,Cc1cccc(N2CCN(C(=O)c3cn4c(n3)CCCC4)CC2)c1C +540248,Cc1cccc(N2CCN(C(=O)c3cn4c(n3)CCCC4)CC2)c1C,339.21794,[M+H]+,20.0,test,Cc1cccc(N2CCN(C(=O)c3cn4c(n3)CCCC4)CC2)c1C +540249,CCc1ccc(C(=O)NCc2cc(C)nc(N3CCCCC3)n2)cc1,339.21794,[M+H]+,20.0,test,CCc1ccc(C(=O)NCc2cc(C)nc(N3CCCCC3)n2)cc1 +540250,CCc1ccc(C(=O)NCc2cc(C)nc(N3CCCCC3)n2)cc1,339.21794,[M+H]+,20.0,test,CCc1ccc(C(=O)NCc2cc(C)nc(N3CCCCC3)n2)cc1 +540251,CCc1ccc(C(=O)NCc2cc(C)nc(N3CCCCC3)n2)cc1,339.21794,[M+H]+,45.0,test,CCc1ccc(C(=O)NCc2cc(C)nc(N3CCCCC3)n2)cc1 +540252,CCc1ccc(C(=O)NCc2cc(C)nc(N3CCCCC3)n2)cc1,339.21794,[M+H]+,60.0,test,CCc1ccc(C(=O)NCc2cc(C)nc(N3CCCCC3)n2)cc1 +540253,CCc1ccc(C(=O)NCc2cc(C)nc(N3CCCCC3)n2)cc1,339.21794,[M+H]+,20.0,test,CCc1ccc(C(=O)NCc2cc(C)nc(N3CCCCC3)n2)cc1 +540254,CCc1ccc(C(=O)NCc2cc(C)nc(N3CCCCC3)n2)cc1,339.21794,[M+H]+,45.0,test,CCc1ccc(C(=O)NCc2cc(C)nc(N3CCCCC3)n2)cc1 +540255,CCc1ccc(C(=O)NCc2cc(C)nc(N3CCCCC3)n2)cc1,339.21794,[M+H]+,20.0,test,CCc1ccc(C(=O)NCc2cc(C)nc(N3CCCCC3)n2)cc1 +540256,CCc1ccc(C(=O)NCc2cc(C)nc(N3CCCCC3)n2)cc1,339.21794,[M+H]+,60.0,test,CCc1ccc(C(=O)NCc2cc(C)nc(N3CCCCC3)n2)cc1 +540257,CCN(CC)C(=O)c1cccnc1N1CCNC(c2ccccc2)C1,339.21794,[M+H]+,20.0,test,CCN(CC)C(=O)c1cccnc1N1CCNC(c2ccccc2)C1 +540258,CCN(CC)C(=O)c1cccnc1N1CCNC(c2ccccc2)C1,339.21794,[M+H]+,20.0,test,CCN(CC)C(=O)c1cccnc1N1CCNC(c2ccccc2)C1 +540259,CCN(CC)C(=O)c1cccnc1N1CCNC(c2ccccc2)C1,339.21794,[M+H]+,60.0,test,CCN(CC)C(=O)c1cccnc1N1CCNC(c2ccccc2)C1 +540260,CCN(CC)C(=O)c1cccnc1N1CCNC(c2ccccc2)C1,339.21794,[M+H]+,30.0,test,CCN(CC)C(=O)c1cccnc1N1CCNC(c2ccccc2)C1 +540261,CCN(CC)C(=O)c1cccnc1N1CCNC(c2ccccc2)C1,339.21794,[M+H]+,20.0,test,CCN(CC)C(=O)c1cccnc1N1CCNC(c2ccccc2)C1 +540262,CCN(CC)C(=O)c1cccnc1N1CCNC(c2ccccc2)C1,339.21794,[M+H]+,60.0,test,CCN(CC)C(=O)c1cccnc1N1CCNC(c2ccccc2)C1 +540263,CCN(CC)C(=O)c1cccnc1N1CCNC(c2ccccc2)C1,339.21794,[M+H]+,30.0,test,CCN(CC)C(=O)c1cccnc1N1CCNC(c2ccccc2)C1 +540264,CCN(CC)C(=O)c1cccnc1N1CCNC(c2ccccc2)C1,339.21794,[M+H]+,20.0,test,CCN(CC)C(=O)c1cccnc1N1CCNC(c2ccccc2)C1 +540265,CCC(C(=O)NCc1nccc(N2CCCCC2)n1)c1ccccc1,339.21794,[M+H]+,20.0,test,CCC(C(=O)NCc1nccc(N2CCCCC2)n1)c1ccccc1 +540266,CCC(C(=O)NCc1nccc(N2CCCCC2)n1)c1ccccc1,339.21794,[M+H]+,20.0,test,CCC(C(=O)NCc1nccc(N2CCCCC2)n1)c1ccccc1 +540267,CCC(C(=O)NCc1nccc(N2CCCCC2)n1)c1ccccc1,339.21794,[M+H]+,45.0,test,CCC(C(=O)NCc1nccc(N2CCCCC2)n1)c1ccccc1 +540268,CCC(C(=O)NCc1nccc(N2CCCCC2)n1)c1ccccc1,339.21794,[M+H]+,60.0,test,CCC(C(=O)NCc1nccc(N2CCCCC2)n1)c1ccccc1 +540269,CCC(C(=O)NCc1nccc(N2CCCCC2)n1)c1ccccc1,339.21794,[M+H]+,20.0,test,CCC(C(=O)NCc1nccc(N2CCCCC2)n1)c1ccccc1 +540270,CCC(C(=O)NCc1nccc(N2CCCCC2)n1)c1ccccc1,339.21794,[M+H]+,20.0,test,CCC(C(=O)NCc1nccc(N2CCCCC2)n1)c1ccccc1 +540271,CCC(C(=O)NCc1nccc(N2CCCCC2)n1)c1ccccc1,339.21794,[M+H]+,45.0,test,CCC(C(=O)NCc1nccc(N2CCCCC2)n1)c1ccccc1 +540272,CCC(C(=O)NCc1nccc(N2CCCCC2)n1)c1ccccc1,339.21794,[M+H]+,60.0,test,CCC(C(=O)NCc1nccc(N2CCCCC2)n1)c1ccccc1 +540273,Cc1nc(N2CCCC2)nc(C)c1NC(=O)CCCc1ccccc1,339.21794,[M+H]+,20.0,test,Cc1nc(N2CCCC2)nc(C)c1NC(=O)CCCc1ccccc1 +540274,Cc1nc(N2CCCC2)nc(C)c1NC(=O)CCCc1ccccc1,339.21794,[M+H]+,20.0,test,Cc1nc(N2CCCC2)nc(C)c1NC(=O)CCCc1ccccc1 +540275,Cc1nc(N2CCCC2)nc(C)c1NC(=O)CCCc1ccccc1,339.21794,[M+H]+,60.0,test,Cc1nc(N2CCCC2)nc(C)c1NC(=O)CCCc1ccccc1 +540276,Cc1nc(N2CCCC2)nc(C)c1NC(=O)CCCc1ccccc1,339.21794,[M+H]+,30.0,test,Cc1nc(N2CCCC2)nc(C)c1NC(=O)CCCc1ccccc1 +540277,Cc1nc(N2CCCC2)nc(C)c1NC(=O)CCCc1ccccc1,339.21794,[M+H]+,20.0,test,Cc1nc(N2CCCC2)nc(C)c1NC(=O)CCCc1ccccc1 +540278,Cc1nc(N2CCCC2)nc(C)c1NC(=O)CCCc1ccccc1,339.21794,[M+H]+,20.0,test,Cc1nc(N2CCCC2)nc(C)c1NC(=O)CCCc1ccccc1 +540279,Cc1nc(N2CCCC2)nc(C)c1NC(=O)CCCc1ccccc1,339.21794,[M+H]+,60.0,test,Cc1nc(N2CCCC2)nc(C)c1NC(=O)CCCc1ccccc1 +540280,CCCn1cnnc1C1CCN(C(=O)C2(c3ccccc3)CC2)CC1,339.21794,[M+H]+,20.0,test,CCCn1cnnc1C1CCN(C(=O)C2(c3ccccc3)CC2)CC1 +540281,CCCn1cnnc1C1CCN(C(=O)C2(c3ccccc3)CC2)CC1,339.21794,[M+H]+,20.0,test,CCCn1cnnc1C1CCN(C(=O)C2(c3ccccc3)CC2)CC1 +540282,CCCn1cnnc1C1CCN(C(=O)C2(c3ccccc3)CC2)CC1,339.21794,[M+H]+,45.0,test,CCCn1cnnc1C1CCN(C(=O)C2(c3ccccc3)CC2)CC1 +540283,CCCn1cnnc1C1CCN(C(=O)C2(c3ccccc3)CC2)CC1,339.21794,[M+H]+,60.0,test,CCCn1cnnc1C1CCN(C(=O)C2(c3ccccc3)CC2)CC1 +540284,CCCn1cnnc1C1CCN(C(=O)C2(c3ccccc3)CC2)CC1,339.21794,[M+H]+,20.0,test,CCCn1cnnc1C1CCN(C(=O)C2(c3ccccc3)CC2)CC1 +540285,CCCn1cnnc1C1CCN(C(=O)C2(c3ccccc3)CC2)CC1,339.21794,[M+H]+,60.0,test,CCCn1cnnc1C1CCN(C(=O)C2(c3ccccc3)CC2)CC1 +540286,CCCn1cnnc1C1CCN(C(=O)C2(c3ccccc3)CC2)CC1,339.21794,[M+H]+,45.0,test,CCCn1cnnc1C1CCN(C(=O)C2(c3ccccc3)CC2)CC1 +540287,CCCn1cnnc1C1CCN(C(=O)C2(c3ccccc3)CC2)CC1,339.21794,[M+H]+,20.0,test,CCCn1cnnc1C1CCN(C(=O)C2(c3ccccc3)CC2)CC1 +540288,CCC(C(=O)NC1CCc2nc(N(C)C)ncc2C1)c1ccccc1,339.21794,[M+H]+,20.0,test,CCC(C(=O)NC1CCc2nc(N(C)C)ncc2C1)c1ccccc1 +540289,CCC(C(=O)NC1CCc2nc(N(C)C)ncc2C1)c1ccccc1,339.21794,[M+H]+,20.0,test,CCC(C(=O)NC1CCc2nc(N(C)C)ncc2C1)c1ccccc1 +540290,CCC(C(=O)NC1CCc2nc(N(C)C)ncc2C1)c1ccccc1,339.21794,[M+H]+,45.0,test,CCC(C(=O)NC1CCc2nc(N(C)C)ncc2C1)c1ccccc1 +540291,CCC(C(=O)NC1CCc2nc(N(C)C)ncc2C1)c1ccccc1,339.21794,[M+H]+,60.0,test,CCC(C(=O)NC1CCc2nc(N(C)C)ncc2C1)c1ccccc1 +540292,CCC(C(=O)NC1CCc2nc(N(C)C)ncc2C1)c1ccccc1,339.21794,[M+H]+,20.0,test,CCC(C(=O)NC1CCc2nc(N(C)C)ncc2C1)c1ccccc1 +540293,CCC(C(=O)NC1CCc2nc(N(C)C)ncc2C1)c1ccccc1,339.21794,[M+H]+,45.0,test,CCC(C(=O)NC1CCc2nc(N(C)C)ncc2C1)c1ccccc1 +540294,CCC(C(=O)NC1CCc2nc(N(C)C)ncc2C1)c1ccccc1,339.21794,[M+H]+,20.0,test,CCC(C(=O)NC1CCc2nc(N(C)C)ncc2C1)c1ccccc1 +540295,CCC(C(=O)NC1CCc2nc(N(C)C)ncc2C1)c1ccccc1,339.21794,[M+H]+,60.0,test,CCC(C(=O)NC1CCc2nc(N(C)C)ncc2C1)c1ccccc1 +540296,CN(c1ccncn1)C1CCN(CCc2ccc3c(c2)CCO3)CC1,339.21794,[M+H]+,20.0,test,CN(c1ccncn1)C1CCN(CCc2ccc3c(c2)CCO3)CC1 +540297,CN(c1ccncn1)C1CCN(CCc2ccc3c(c2)CCO3)CC1,339.21794,[M+H]+,20.0,test,CN(c1ccncn1)C1CCN(CCc2ccc3c(c2)CCO3)CC1 +540298,CN(c1ccncn1)C1CCN(CCc2ccc3c(c2)CCO3)CC1,339.21794,[M+H]+,60.0,test,CN(c1ccncn1)C1CCN(CCc2ccc3c(c2)CCO3)CC1 +540299,CN(c1ccncn1)C1CCN(CCc2ccc3c(c2)CCO3)CC1,339.21794,[M+H]+,30.0,test,CN(c1ccncn1)C1CCN(CCc2ccc3c(c2)CCO3)CC1 +540300,CN(c1ccncn1)C1CCN(CCc2ccc3c(c2)CCO3)CC1,339.21794,[M+H]+,20.0,test,CN(c1ccncn1)C1CCN(CCc2ccc3c(c2)CCO3)CC1 +540301,CN(c1ccncn1)C1CCN(CCc2ccc3c(c2)CCO3)CC1,339.21794,[M+H]+,60.0,test,CN(c1ccncn1)C1CCN(CCc2ccc3c(c2)CCO3)CC1 +540302,CN(c1ccncn1)C1CCN(CCc2ccc3c(c2)CCO3)CC1,339.21794,[M+H]+,30.0,test,CN(c1ccncn1)C1CCN(CCc2ccc3c(c2)CCO3)CC1 +540303,CN(c1ccncn1)C1CCN(CCc2ccc3c(c2)CCO3)CC1,339.21794,[M+H]+,20.0,test,CN(c1ccncn1)C1CCN(CCc2ccc3c(c2)CCO3)CC1 +540304,CC1CC(C)CN(S(=O)(=O)c2ccc(NC(=O)NCc3cnccc3)cc2)C1,401.16529,[M-H]-,20.0,test,CC1CC(C)CN(S(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)C1 +540305,CC1CC(C)CN(S(=O)(=O)c2ccc(NC(=O)NCc3cnccc3)cc2)C1,401.16529,[M-H]-,20.0,test,CC1CC(C)CN(S(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)C1 +540306,CC1CC(C)CN(S(=O)(=O)c2ccc(NC(=O)NCc3cnccc3)cc2)C1,401.16529,[M-H]-,60.0,test,CC1CC(C)CN(S(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)C1 +540307,CC1CC(C)CN(S(=O)(=O)c2ccc(NC(=O)NCc3cnccc3)cc2)C1,401.16529,[M-H]-,30.0,test,CC1CC(C)CN(S(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)C1 +540308,CC1CC(C)CN(S(=O)(=O)c2ccc(NC(=O)NCc3cnccc3)cc2)C1,401.16529,[M-H]-,20.0,test,CC1CC(C)CN(S(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)C1 +540309,CC1CC(C)CN(S(=O)(=O)c2ccc(NC(=O)NCc3cnccc3)cc2)C1,437.14196,[M+Cl]-,20.0,test,CC1CC(C)CN(S(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)C1 +540310,CC1CC(C)CN(S(=O)(=O)c2ccc(NC(=O)NCc3cnccc3)cc2)C1,437.14196,[M+Cl]-,20.0,test,CC1CC(C)CN(S(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)C1 +540311,CC1CC(C)CN(S(=O)(=O)c2ccc(NC(=O)NCc3cnccc3)cc2)C1,437.14196,[M+Cl]-,60.0,test,CC1CC(C)CN(S(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)C1 +540312,CC1CC(C)CN(S(=O)(=O)c2ccc(NC(=O)NCc3cnccc3)cc2)C1,437.14196,[M+Cl]-,30.0,test,CC1CC(C)CN(S(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)C1 +540313,CC1CC(C)CN(S(=O)(=O)c2ccc(NC(=O)NCc3cnccc3)cc2)C1,437.14196,[M+Cl]-,20.0,test,CC1CC(C)CN(S(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)C1 +540314,CC1CC(C)CN(S(=O)(=O)c2ccc(NC(=O)NCc3cnccc3)cc2)C1,447.17076,[M+FA]-,20.0,test,CC1CC(C)CN(S(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)C1 +540315,CC1CC(C)CN(S(=O)(=O)c2ccc(NC(=O)NCc3cnccc3)cc2)C1,447.17076,[M+FA]-,20.0,test,CC1CC(C)CN(S(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)C1 +540316,CC1CC(C)CN(S(=O)(=O)c2ccc(NC(=O)NCc3cnccc3)cc2)C1,447.17076,[M+FA]-,60.0,test,CC1CC(C)CN(S(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)C1 +540317,CC1CC(C)CN(S(=O)(=O)c2ccc(NC(=O)NCc3cnccc3)cc2)C1,447.17076,[M+FA]-,15.0,test,CC1CC(C)CN(S(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)C1 +540318,CC1CC(C)CN(S(=O)(=O)c2ccc(NC(=O)NCc3cnccc3)cc2)C1,447.17076,[M+FA]-,20.0,test,CC1CC(C)CN(S(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)C1 +540319,CC1CC(C)CN(S(=O)(=O)c2ccc(NC(=O)NCc3cnccc3)cc2)C1,447.17076,[M+FA]-,60.0,test,CC1CC(C)CN(S(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)C1 +540320,CC1CC(C)CN(S(=O)(=O)c2ccc(NC(=O)NCc3cnccc3)cc2)C1,447.17076,[M+FA]-,15.0,test,CC1CC(C)CN(S(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)C1 +540321,CC1CC(C)CN(S(=O)(=O)c2ccc(NC(=O)NCc3cnccc3)cc2)C1,447.17076,[M+FA]-,20.0,test,CC1CC(C)CN(S(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)C1 +540322,CCOC(=O)c1ccccc1NC(=O)CN1CCN(Cc2csc(C)n2)CC1,403.17984,[M+H]+,20.0,test,CCOC(=O)c1ccccc1NC(=O)CN1CCN(Cc2csc(C)n2)CC1 +540323,CCOC(=O)c1ccccc1NC(=O)CN1CCN(Cc2csc(C)n2)CC1,403.17984,[M+H]+,20.0,test,CCOC(=O)c1ccccc1NC(=O)CN1CCN(Cc2csc(C)n2)CC1 +540324,CCOC(=O)c1ccccc1NC(=O)CN1CCN(Cc2csc(C)n2)CC1,403.17984,[M+H]+,60.0,test,CCOC(=O)c1ccccc1NC(=O)CN1CCN(Cc2csc(C)n2)CC1 +540325,CCOC(=O)c1ccccc1NC(=O)CN1CCN(Cc2csc(C)n2)CC1,403.17984,[M+H]+,30.0,test,CCOC(=O)c1ccccc1NC(=O)CN1CCN(Cc2csc(C)n2)CC1 +540326,CCOC(=O)c1ccccc1NC(=O)CN1CCN(Cc2csc(C)n2)CC1,403.17984,[M+H]+,20.0,test,CCOC(=O)c1ccccc1NC(=O)CN1CCN(Cc2csc(C)n2)CC1 +540327,CCOC(=O)c1ccccc1NC(=O)CN1CCN(Cc2csc(C)n2)CC1,403.17984,[M+H]+,60.0,test,CCOC(=O)c1ccccc1NC(=O)CN1CCN(Cc2csc(C)n2)CC1 +540328,CCOC(=O)c1ccccc1NC(=O)CN1CCN(Cc2csc(C)n2)CC1,403.17984,[M+H]+,30.0,test,CCOC(=O)c1ccccc1NC(=O)CN1CCN(Cc2csc(C)n2)CC1 +540329,CCOC(=O)c1ccccc1NC(=O)CN1CCN(Cc2csc(C)n2)CC1,403.17984,[M+H]+,20.0,test,CCOC(=O)c1ccccc1NC(=O)CN1CCN(Cc2csc(C)n2)CC1 +540330,CC1CC(C)CN(S(=O)(=O)c2ccc(NC(=O)NCc3cnccc3)cc2)C1,403.17984,[M+H]+,20.0,test,CC1CC(C)CN(S(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)C1 +540331,CC1CC(C)CN(S(=O)(=O)c2ccc(NC(=O)NCc3cnccc3)cc2)C1,403.17984,[M+H]+,20.0,test,CC1CC(C)CN(S(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)C1 +540332,CC1CC(C)CN(S(=O)(=O)c2ccc(NC(=O)NCc3cnccc3)cc2)C1,403.17984,[M+H]+,60.0,test,CC1CC(C)CN(S(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)C1 +540333,CC1CC(C)CN(S(=O)(=O)c2ccc(NC(=O)NCc3cnccc3)cc2)C1,403.17984,[M+H]+,15.0,test,CC1CC(C)CN(S(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)C1 +540334,CC1CC(C)CN(S(=O)(=O)c2ccc(NC(=O)NCc3cnccc3)cc2)C1,403.17984,[M+H]+,20.0,test,CC1CC(C)CN(S(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)C1 +540335,CC1CC(C)CN(S(=O)(=O)c2ccc(NC(=O)NCc3cnccc3)cc2)C1,403.17984,[M+H]+,45.0,test,CC1CC(C)CN(S(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)C1 +540336,CC1CC(C)CN(S(=O)(=O)c2ccc(NC(=O)NCc3cnccc3)cc2)C1,403.17984,[M+H]+,60.0,test,CC1CC(C)CN(S(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)C1 +540337,CC1CC(C)CN(S(=O)(=O)c2ccc(NC(=O)NCc3cnccc3)cc2)C1,403.17984,[M+H]+,20.0,test,CC1CC(C)CN(S(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)C1 +540338,Cc1ccccc1N1CCN(S(=O)(=O)c2cc3n(c2)CCCN(C)C3=O)CC1,447.17076,[M+FA]-,15.0,test,Cc1ccccc1N1CCN(S(=O)(=O)c2cc3n(c2)CCCN(C)C3=O)CC1 +540339,Cc1ccccc1N1CCN(S(=O)(=O)c2cc3n(c2)CCCN(C)C3=O)CC1,447.17076,[M+FA]-,20.0,test,Cc1ccccc1N1CCN(S(=O)(=O)c2cc3n(c2)CCCN(C)C3=O)CC1 +540340,Cc1ccccc1N1CCN(S(=O)(=O)c2cc3n(c2)CCCN(C)C3=O)CC1,403.17984,[M+H]+,20.0,test,Cc1ccccc1N1CCN(S(=O)(=O)c2cc3n(c2)CCCN(C)C3=O)CC1 +540341,Cc1ccccc1N1CCN(S(=O)(=O)c2cc3n(c2)CCCN(C)C3=O)CC1,403.17984,[M+H]+,20.0,test,Cc1ccccc1N1CCN(S(=O)(=O)c2cc3n(c2)CCCN(C)C3=O)CC1 +540342,Cc1ccccc1N1CCN(S(=O)(=O)c2cc3n(c2)CCCN(C)C3=O)CC1,403.17984,[M+H]+,45.0,test,Cc1ccccc1N1CCN(S(=O)(=O)c2cc3n(c2)CCCN(C)C3=O)CC1 +540343,Cc1ccccc1N1CCN(S(=O)(=O)c2cc3n(c2)CCCN(C)C3=O)CC1,403.17984,[M+H]+,60.0,test,Cc1ccccc1N1CCN(S(=O)(=O)c2cc3n(c2)CCCN(C)C3=O)CC1 +540344,Cc1ccccc1N1CCN(S(=O)(=O)c2cc3n(c2)CCCN(C)C3=O)CC1,403.17984,[M+H]+,20.0,test,Cc1ccccc1N1CCN(S(=O)(=O)c2cc3n(c2)CCCN(C)C3=O)CC1 +540345,Cc1ccccc1N1CCN(S(=O)(=O)c2cc3n(c2)CCCN(C)C3=O)CC1,403.17984,[M+H]+,60.0,test,Cc1ccccc1N1CCN(S(=O)(=O)c2cc3n(c2)CCCN(C)C3=O)CC1 +540346,Cc1ccccc1N1CCN(S(=O)(=O)c2cc3n(c2)CCCN(C)C3=O)CC1,403.17984,[M+H]+,45.0,test,Cc1ccccc1N1CCN(S(=O)(=O)c2cc3n(c2)CCCN(C)C3=O)CC1 +540347,Cc1ccccc1N1CCN(S(=O)(=O)c2cc3n(c2)CCCN(C)C3=O)CC1,403.17984,[M+H]+,20.0,test,Cc1ccccc1N1CCN(S(=O)(=O)c2cc3n(c2)CCCN(C)C3=O)CC1 +540348,CC(C)(C)c1nc2ccccc2n1C1CN(Cc2nnc3CCCn32)C1,351.22917,[M+H]+,20.0,test,CC(C)(C)c1nc2ccccc2n1C1CN(Cc2nnc3n2CCC3)C1 +540349,CC(C)(C)c1nc2ccccc2n1C1CN(Cc2nnc3CCCn32)C1,351.22917,[M+H]+,20.0,test,CC(C)(C)c1nc2ccccc2n1C1CN(Cc2nnc3n2CCC3)C1 +540350,CC(C)(C)c1nc2ccccc2n1C1CN(Cc2nnc3CCCn32)C1,351.22917,[M+H]+,60.0,test,CC(C)(C)c1nc2ccccc2n1C1CN(Cc2nnc3n2CCC3)C1 +540351,CC(C)(C)c1nc2ccccc2n1C1CN(Cc2nnc3CCCn32)C1,351.22917,[M+H]+,30.0,test,CC(C)(C)c1nc2ccccc2n1C1CN(Cc2nnc3n2CCC3)C1 +540352,CC(C)(C)c1nc2ccccc2n1C1CN(Cc2nnc3CCCn32)C1,351.22917,[M+H]+,20.0,test,CC(C)(C)c1nc2ccccc2n1C1CN(Cc2nnc3n2CCC3)C1 +540353,Cc1nnc2CCC(NC(=O)Nc3cccc(CN4CCCCC4=O)c3)Cn12,381.20445,[M-H]-,20.0,test,Cc1nnc2n1CC(NC(=O)Nc1cccc(CN3CCCCC3=O)c1)CC2 +540354,Cc1nnc2CCC(NC(=O)Nc3cccc(CN4CCCCC4=O)c3)Cn12,381.20445,[M-H]-,20.0,test,Cc1nnc2n1CC(NC(=O)Nc1cccc(CN3CCCCC3=O)c1)CC2 +540355,Cc1nnc2CCC(NC(=O)Nc3cccc(CN4CCCCC4=O)c3)Cn12,381.20445,[M-H]-,60.0,test,Cc1nnc2n1CC(NC(=O)Nc1cccc(CN3CCCCC3=O)c1)CC2 +540356,Cc1nnc2CCC(NC(=O)Nc3cccc(CN4CCCCC4=O)c3)Cn12,381.20445,[M-H]-,30.0,test,Cc1nnc2n1CC(NC(=O)Nc1cccc(CN3CCCCC3=O)c1)CC2 +540357,Cc1nnc2CCC(NC(=O)Nc3cccc(CN4CCCCC4=O)c3)Cn12,381.20445,[M-H]-,20.0,test,Cc1nnc2n1CC(NC(=O)Nc1cccc(CN3CCCCC3=O)c1)CC2 +540358,Cc1nnc2CCC(NC(=O)Nc3cccc(CN4CCCCC4=O)c3)Cn12,417.18113,[M+Cl]-,30.0,test,Cc1nnc2n1CC(NC(=O)Nc1cccc(CN3CCCCC3=O)c1)CC2 +540359,Cc1nnc2CCC(NC(=O)Nc3cccc(CN4CCCCC4=O)c3)Cn12,417.18113,[M+Cl]-,30.0,test,Cc1nnc2n1CC(NC(=O)Nc1cccc(CN3CCCCC3=O)c1)CC2 +540360,Cc1nnc2CCC(NC(=O)Nc3cccc(CN4CCCCC4=O)c3)Cn12,417.18113,[M+Cl]-,20.0,test,Cc1nnc2n1CC(NC(=O)Nc1cccc(CN3CCCCC3=O)c1)CC2 +540361,Cc1nnc2CCC(NC(=O)Nc3cccc(CN4CCCCC4=O)c3)Cn12,417.18113,[M+Cl]-,30.0,test,Cc1nnc2n1CC(NC(=O)Nc1cccc(CN3CCCCC3=O)c1)CC2 +540362,Cc1nnc2CCC(NC(=O)Nc3cccc(CN4CCCCC4=O)c3)Cn12,427.20993,[M+FA]-,20.0,test,Cc1nnc2n1CC(NC(=O)Nc1cccc(CN3CCCCC3=O)c1)CC2 +540363,Cc1nnc2CCC(NC(=O)Nc3cccc(CN4CCCCC4=O)c3)Cn12,427.20993,[M+FA]-,20.0,test,Cc1nnc2n1CC(NC(=O)Nc1cccc(CN3CCCCC3=O)c1)CC2 +540364,Cc1nnc2CCC(NC(=O)Nc3cccc(CN4CCCCC4=O)c3)Cn12,427.20993,[M+FA]-,60.0,test,Cc1nnc2n1CC(NC(=O)Nc1cccc(CN3CCCCC3=O)c1)CC2 +540365,Cc1nnc2CCC(NC(=O)Nc3cccc(CN4CCCCC4=O)c3)Cn12,427.20993,[M+FA]-,15.0,test,Cc1nnc2n1CC(NC(=O)Nc1cccc(CN3CCCCC3=O)c1)CC2 +540366,Cc1nnc2CCC(NC(=O)Nc3cccc(CN4CCCCC4=O)c3)Cn12,427.20993,[M+FA]-,20.0,test,Cc1nnc2n1CC(NC(=O)Nc1cccc(CN3CCCCC3=O)c1)CC2 +540367,Cc1nnc2CCC(NC(=O)Nc3cccc(CN4CCCCC4=O)c3)Cn12,427.20993,[M+FA]-,60.0,test,Cc1nnc2n1CC(NC(=O)Nc1cccc(CN3CCCCC3=O)c1)CC2 +540368,Cc1nnc2CCC(NC(=O)Nc3cccc(CN4CCCCC4=O)c3)Cn12,427.20993,[M+FA]-,15.0,test,Cc1nnc2n1CC(NC(=O)Nc1cccc(CN3CCCCC3=O)c1)CC2 +540369,Cc1nnc2CCC(NC(=O)Nc3cccc(CN4CCCCC4=O)c3)Cn12,427.20993,[M+FA]-,20.0,test,Cc1nnc2n1CC(NC(=O)Nc1cccc(CN3CCCCC3=O)c1)CC2 +540370,COc1c(C#N)cc(CNC[C@H]2C[C@@H](O)CN2c2cc(N(C)C)ncn2)cc1,427.20993,[M+FA]-,20.0,test,COc1ccc(CNC[C@H]2C[C@@H](O)CN2c2cc(N(C)C)ncn2)cc1C#N +540371,COc1c(C#N)cc(CNC[C@H]2C[C@@H](O)CN2c2cc(N(C)C)ncn2)cc1,427.20993,[M+FA]-,20.0,test,COc1ccc(CNC[C@H]2C[C@@H](O)CN2c2cc(N(C)C)ncn2)cc1C#N +540372,COc1c(C#N)cc(CNC[C@H]2C[C@@H](O)CN2c2cc(N(C)C)ncn2)cc1,427.20993,[M+FA]-,60.0,test,COc1ccc(CNC[C@H]2C[C@@H](O)CN2c2cc(N(C)C)ncn2)cc1C#N +540373,COc1c(C#N)cc(CNC[C@H]2C[C@@H](O)CN2c2cc(N(C)C)ncn2)cc1,427.20993,[M+FA]-,15.0,test,COc1ccc(CNC[C@H]2C[C@@H](O)CN2c2cc(N(C)C)ncn2)cc1C#N +540374,COc1c(C#N)cc(CNC[C@H]2C[C@@H](O)CN2c2cc(N(C)C)ncn2)cc1,427.20993,[M+FA]-,20.0,test,COc1ccc(CNC[C@H]2C[C@@H](O)CN2c2cc(N(C)C)ncn2)cc1C#N +540375,O=C(Nc1cn(Cc2ccncc2)nc1)C1CCCN(C(=O)N2CCCC2)C1,381.20445,[M-H]-,20.0,test,O=C(Nc1cnn(Cc2ccncc2)c1)C1CCCN(C(=O)N2CCCC2)C1 +540376,O=C(Nc1cn(Cc2ccncc2)nc1)C1CCCN(C(=O)N2CCCC2)C1,381.20445,[M-H]-,20.0,test,O=C(Nc1cnn(Cc2ccncc2)c1)C1CCCN(C(=O)N2CCCC2)C1 +540377,O=C(Nc1cn(Cc2ccncc2)nc1)C1CCCN(C(=O)N2CCCC2)C1,381.20445,[M-H]-,60.0,test,O=C(Nc1cnn(Cc2ccncc2)c1)C1CCCN(C(=O)N2CCCC2)C1 +540378,O=C(Nc1cn(Cc2ccncc2)nc1)C1CCCN(C(=O)N2CCCC2)C1,381.20445,[M-H]-,20.0,test,O=C(Nc1cnn(Cc2ccncc2)c1)C1CCCN(C(=O)N2CCCC2)C1 +540379,O=C(Nc1cn(Cc2ccncc2)nc1)C1CCCN(C(=O)N2CCCC2)C1,381.20445,[M-H]-,45.0,test,O=C(Nc1cnn(Cc2ccncc2)c1)C1CCCN(C(=O)N2CCCC2)C1 +540380,O=C(Nc1cn(Cc2ccncc2)nc1)C1CCCN(C(=O)N2CCCC2)C1,417.18113,[M+Cl]-,20.0,test,O=C(Nc1cnn(Cc2ccncc2)c1)C1CCCN(C(=O)N2CCCC2)C1 +540381,O=C(Nc1cn(Cc2ccncc2)nc1)C1CCCN(C(=O)N2CCCC2)C1,417.18113,[M+Cl]-,60.0,test,O=C(Nc1cnn(Cc2ccncc2)c1)C1CCCN(C(=O)N2CCCC2)C1 +540382,O=C(Nc1cn(Cc2ccncc2)nc1)C1CCCN(C(=O)N2CCCC2)C1,417.18113,[M+Cl]-,15.0,test,O=C(Nc1cnn(Cc2ccncc2)c1)C1CCCN(C(=O)N2CCCC2)C1 +540383,O=C(Nc1cn(Cc2ccncc2)nc1)C1CCCN(C(=O)N2CCCC2)C1,427.20993,[M+FA]-,20.0,test,O=C(Nc1cnn(Cc2ccncc2)c1)C1CCCN(C(=O)N2CCCC2)C1 +540384,O=C(Nc1cn(Cc2ccncc2)nc1)C1CCCN(C(=O)N2CCCC2)C1,427.20993,[M+FA]-,20.0,test,O=C(Nc1cnn(Cc2ccncc2)c1)C1CCCN(C(=O)N2CCCC2)C1 +540385,O=C(Nc1cn(Cc2ccncc2)nc1)C1CCCN(C(=O)N2CCCC2)C1,427.20993,[M+FA]-,60.0,test,O=C(Nc1cnn(Cc2ccncc2)c1)C1CCCN(C(=O)N2CCCC2)C1 +540386,O=C(Nc1cn(Cc2ccncc2)nc1)C1CCCN(C(=O)N2CCCC2)C1,427.20993,[M+FA]-,15.0,test,O=C(Nc1cnn(Cc2ccncc2)c1)C1CCCN(C(=O)N2CCCC2)C1 +540387,O=C(Nc1cn(Cc2ccncc2)nc1)C1CCCN(C(=O)N2CCCC2)C1,427.20993,[M+FA]-,20.0,test,O=C(Nc1cnn(Cc2ccncc2)c1)C1CCCN(C(=O)N2CCCC2)C1 +540388,COc1c(C#N)cc(CNC[C@H]2C[C@@H](O)CN2c2cc(N(C)C)ncn2)cc1,383.219,[M+H]+,20.0,test,COc1ccc(CNC[C@H]2C[C@@H](O)CN2c2cc(N(C)C)ncn2)cc1C#N +540389,COc1c(C#N)cc(CNC[C@H]2C[C@@H](O)CN2c2cc(N(C)C)ncn2)cc1,383.219,[M+H]+,20.0,test,COc1ccc(CNC[C@H]2C[C@@H](O)CN2c2cc(N(C)C)ncn2)cc1C#N +540390,COc1c(C#N)cc(CNC[C@H]2C[C@@H](O)CN2c2cc(N(C)C)ncn2)cc1,383.219,[M+H]+,30.0,test,COc1ccc(CNC[C@H]2C[C@@H](O)CN2c2cc(N(C)C)ncn2)cc1C#N +540391,COc1c(C#N)cc(CNC[C@H]2C[C@@H](O)CN2c2cc(N(C)C)ncn2)cc1,383.219,[M+H]+,60.0,test,COc1ccc(CNC[C@H]2C[C@@H](O)CN2c2cc(N(C)C)ncn2)cc1C#N +540392,COc1c(C#N)cc(CNC[C@H]2C[C@@H](O)CN2c2cc(N(C)C)ncn2)cc1,383.219,[M+H]+,20.0,test,COc1ccc(CNC[C@H]2C[C@@H](O)CN2c2cc(N(C)C)ncn2)cc1C#N +540393,COc1c(C#N)cc(CNC[C@H]2C[C@@H](O)CN2c2cc(N(C)C)ncn2)cc1,383.219,[M+H]+,45.0,test,COc1ccc(CNC[C@H]2C[C@@H](O)CN2c2cc(N(C)C)ncn2)cc1C#N +540394,COc1c(C#N)cc(CNC[C@H]2C[C@@H](O)CN2c2cc(N(C)C)ncn2)cc1,383.219,[M+H]+,60.0,test,COc1ccc(CNC[C@H]2C[C@@H](O)CN2c2cc(N(C)C)ncn2)cc1C#N +540395,COc1c(C#N)cc(CNC[C@H]2C[C@@H](O)CN2c2cc(N(C)C)ncn2)cc1,383.219,[M+H]+,20.0,test,COc1ccc(CNC[C@H]2C[C@@H](O)CN2c2cc(N(C)C)ncn2)cc1C#N +540396,O=C(Nc1cn(Cc2ccncc2)nc1)C1CCCN(C(=O)N2CCCC2)C1,383.219,[M+H]+,20.0,test,O=C(Nc1cnn(Cc2ccncc2)c1)C1CCCN(C(=O)N2CCCC2)C1 +540397,O=C(Nc1cn(Cc2ccncc2)nc1)C1CCCN(C(=O)N2CCCC2)C1,383.219,[M+H]+,20.0,test,O=C(Nc1cnn(Cc2ccncc2)c1)C1CCCN(C(=O)N2CCCC2)C1 +540398,O=C(Nc1cn(Cc2ccncc2)nc1)C1CCCN(C(=O)N2CCCC2)C1,383.219,[M+H]+,60.0,test,O=C(Nc1cnn(Cc2ccncc2)c1)C1CCCN(C(=O)N2CCCC2)C1 +540399,O=C(Nc1cn(Cc2ccncc2)nc1)C1CCCN(C(=O)N2CCCC2)C1,383.219,[M+H]+,30.0,test,O=C(Nc1cnn(Cc2ccncc2)c1)C1CCCN(C(=O)N2CCCC2)C1 +540400,O=C(Nc1cn(Cc2ccncc2)nc1)C1CCCN(C(=O)N2CCCC2)C1,383.219,[M+H]+,20.0,test,O=C(Nc1cnn(Cc2ccncc2)c1)C1CCCN(C(=O)N2CCCC2)C1 +540401,Cc1nnc2CCC(NC(=O)Nc3cccc(CN4CCCCC4=O)c3)Cn12,383.219,[M+H]+,20.0,test,Cc1nnc2n1CC(NC(=O)Nc1cccc(CN3CCCCC3=O)c1)CC2 +540402,Cc1nnc2CCC(NC(=O)Nc3cccc(CN4CCCCC4=O)c3)Cn12,383.219,[M+H]+,20.0,test,Cc1nnc2n1CC(NC(=O)Nc1cccc(CN3CCCCC3=O)c1)CC2 +540403,Cc1nnc2CCC(NC(=O)Nc3cccc(CN4CCCCC4=O)c3)Cn12,383.219,[M+H]+,60.0,test,Cc1nnc2n1CC(NC(=O)Nc1cccc(CN3CCCCC3=O)c1)CC2 +540404,Cc1nnc2CCC(NC(=O)Nc3cccc(CN4CCCCC4=O)c3)Cn12,383.219,[M+H]+,20.0,test,Cc1nnc2n1CC(NC(=O)Nc1cccc(CN3CCCCC3=O)c1)CC2 +540405,Cc1nnc2CCC(NC(=O)Nc3cccc(CN4CCCCC4=O)c3)Cn12,383.219,[M+H]+,45.0,test,Cc1nnc2n1CC(NC(=O)Nc1cccc(CN3CCCCC3=O)c1)CC2 +540406,Cc1nnc2CCC(NC(=O)Nc3cccc(CN4CCCCC4=O)c3)Cn12,383.219,[M+H]+,60.0,test,Cc1nnc2n1CC(NC(=O)Nc1cccc(CN3CCCCC3=O)c1)CC2 +540407,Cc1nnc2CCC(NC(=O)Nc3cccc(CN4CCCCC4=O)c3)Cn12,383.219,[M+H]+,20.0,test,Cc1nnc2n1CC(NC(=O)Nc1cccc(CN3CCCCC3=O)c1)CC2 +540408,Cc1nnc2CCC(NC(=O)Nc3cccc(CN4CCCCC4=O)c3)Cn12,383.219,[M+H]+,45.0,test,Cc1nnc2n1CC(NC(=O)Nc1cccc(CN3CCCCC3=O)c1)CC2 +540409,COc1cccc(CNC(=O)N2CCN(C3=CC4=NC(C)CN4C=N3)CC2)c1,383.219,[M+H]+,20.0,test,COc1cccc(CNC(=O)N2CCN(C3=CC4=NC(C)CN4C=N3)CC2)c1 +540410,COc1cccc(CNC(=O)N2CCN(C3=CC4=NC(C)CN4C=N3)CC2)c1,383.219,[M+H]+,20.0,test,COc1cccc(CNC(=O)N2CCN(C3=CC4=NC(C)CN4C=N3)CC2)c1 +540411,COc1cccc(CNC(=O)N2CCN(C3=CC4=NC(C)CN4C=N3)CC2)c1,383.219,[M+H]+,60.0,test,COc1cccc(CNC(=O)N2CCN(C3=CC4=NC(C)CN4C=N3)CC2)c1 +540412,COc1cccc(CNC(=O)N2CCN(C3=CC4=NC(C)CN4C=N3)CC2)c1,383.219,[M+H]+,15.0,test,COc1cccc(CNC(=O)N2CCN(C3=CC4=NC(C)CN4C=N3)CC2)c1 +540413,COc1cccc(CNC(=O)N2CCN(C3=CC4=NC(C)CN4C=N3)CC2)c1,383.219,[M+H]+,20.0,test,COc1cccc(CNC(=O)N2CCN(C3=CC4=NC(C)CN4C=N3)CC2)c1 +540414,COc1cccc(CNC(=O)N2CCN(C3=CC4=NC(C)CN4C=N3)CC2)c1,383.219,[M+H]+,45.0,test,COc1cccc(CNC(=O)N2CCN(C3=CC4=NC(C)CN4C=N3)CC2)c1 +540415,COc1cccc(CNC(=O)N2CCN(C3=CC4=NC(C)CN4C=N3)CC2)c1,383.219,[M+H]+,60.0,test,COc1cccc(CNC(=O)N2CCN(C3=CC4=NC(C)CN4C=N3)CC2)c1 +540416,COc1cccc(CNC(=O)N2CCN(C3=CC4=NC(C)CN4C=N3)CC2)c1,383.219,[M+H]+,20.0,test,COc1cccc(CNC(=O)N2CCN(C3=CC4=NC(C)CN4C=N3)CC2)c1 +540417,O=C(OCc1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1(O)C=CCCC1O,471.1508,[M+FA]-,20.0,test,O=C(OCc1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1(O)C=CCCC1O +540418,O=C(OCc1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1(O)C=CCCC1O,471.1508,[M+FA]-,20.0,test,O=C(OCc1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1(O)C=CCCC1O +540419,O=C(OCc1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1(O)C=CCCC1O,471.1508,[M+FA]-,60.0,test,O=C(OCc1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1(O)C=CCCC1O +540420,O=C(OCc1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1(O)C=CCCC1O,471.1508,[M+FA]-,15.0,test,O=C(OCc1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1(O)C=CCCC1O +540421,O=C(OCc1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1(O)C=CCCC1O,471.1508,[M+FA]-,20.0,test,O=C(OCc1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1(O)C=CCCC1O +540422,CC1=CC(=O)[C@@H](O)[C@]2(C)[C@H]3[C@@H](O)[C@H](O)[C@@]4(CO)OC[C@@]35[C@@H](C[C@@H]12)OC(=O)[C@H](O)[C@]54O,425.14532,[M-H]-,15.0,test,CC1=CC(=O)[C@@H](O)[C@]2(C)[C@H]3[C@@H](O)[C@H](O)[C@@]4(CO)OC[C@@]35[C@@H](C[C@@H]12)OC(=O)[C@H](O)[C@]54O +540423,CC1=CC(=O)[C@@H](O)[C@]2(C)[C@H]3[C@@H](O)[C@H](O)[C@@]4(CO)OC[C@@]35[C@@H](C[C@@H]12)OC(=O)[C@H](O)[C@]54O,425.14532,[M-H]-,15.0,test,CC1=CC(=O)[C@@H](O)[C@]2(C)[C@H]3[C@@H](O)[C@H](O)[C@@]4(CO)OC[C@@]35[C@@H](C[C@@H]12)OC(=O)[C@H](O)[C@]54O +540424,CC1=CC(=O)[C@@H](O)[C@]2(C)[C@H]3[C@@H](O)[C@H](O)[C@@]4(CO)OC[C@@]35[C@@H](C[C@@H]12)OC(=O)[C@H](O)[C@]54O,425.14532,[M-H]-,20.0,test,CC1=CC(=O)[C@@H](O)[C@]2(C)[C@H]3[C@@H](O)[C@H](O)[C@@]4(CO)OC[C@@]35[C@@H](C[C@@H]12)OC(=O)[C@H](O)[C@]54O +540425,CC1=CC(=O)[C@@H](O)[C@]2(C)[C@H]3[C@@H](O)[C@H](O)[C@@]4(CO)OC[C@@]35[C@@H](C[C@@H]12)OC(=O)[C@H](O)[C@]54O,425.14532,[M-H]-,60.0,test,CC1=CC(=O)[C@@H](O)[C@]2(C)[C@H]3[C@@H](O)[C@H](O)[C@@]4(CO)OC[C@@]35[C@@H](C[C@@H]12)OC(=O)[C@H](O)[C@]54O +540426,CC1=CC(=O)[C@@H](O)[C@]2(C)[C@H]3[C@@H](O)[C@H](O)[C@@]4(CO)OC[C@@]35[C@@H](C[C@@H]12)OC(=O)[C@H](O)[C@]54O,425.14532,[M-H]-,15.0,test,CC1=CC(=O)[C@@H](O)[C@]2(C)[C@H]3[C@@H](O)[C@H](O)[C@@]4(CO)OC[C@@]35[C@@H](C[C@@H]12)OC(=O)[C@H](O)[C@]54O +540427,CC1=CC(=O)[C@@H](O)[C@]2(C)[C@H]3[C@@H](O)[C@H](O)[C@@]4(CO)OC[C@@]35[C@@H](C[C@@H]12)OC(=O)[C@H](O)[C@]54O,461.122,[M+Cl]-,20.0,test,CC1=CC(=O)[C@@H](O)[C@]2(C)[C@H]3[C@@H](O)[C@H](O)[C@@]4(CO)OC[C@@]35[C@@H](C[C@@H]12)OC(=O)[C@H](O)[C@]54O +540428,CC1=CC(=O)[C@@H](O)[C@]2(C)[C@H]3[C@@H](O)[C@H](O)[C@@]4(CO)OC[C@@]35[C@@H](C[C@@H]12)OC(=O)[C@H](O)[C@]54O,461.122,[M+Cl]-,20.0,test,CC1=CC(=O)[C@@H](O)[C@]2(C)[C@H]3[C@@H](O)[C@H](O)[C@@]4(CO)OC[C@@]35[C@@H](C[C@@H]12)OC(=O)[C@H](O)[C@]54O +540429,CC1=CC(=O)[C@@H](O)[C@]2(C)[C@H]3[C@@H](O)[C@H](O)[C@@]4(CO)OC[C@@]35[C@@H](C[C@@H]12)OC(=O)[C@H](O)[C@]54O,461.122,[M+Cl]-,30.0,test,CC1=CC(=O)[C@@H](O)[C@]2(C)[C@H]3[C@@H](O)[C@H](O)[C@@]4(CO)OC[C@@]35[C@@H](C[C@@H]12)OC(=O)[C@H](O)[C@]54O +540430,CC1=CC(=O)[C@@H](O)[C@]2(C)[C@H]3[C@@H](O)[C@H](O)[C@@]4(CO)OC[C@@]35[C@@H](C[C@@H]12)OC(=O)[C@H](O)[C@]54O,461.122,[M+Cl]-,20.0,test,CC1=CC(=O)[C@@H](O)[C@]2(C)[C@H]3[C@@H](O)[C@H](O)[C@@]4(CO)OC[C@@]35[C@@H](C[C@@H]12)OC(=O)[C@H](O)[C@]54O +540431,CC1=CC(=O)[C@@H](O)[C@]2(C)[C@H]3[C@@H](O)[C@H](O)[C@@]4(CO)OC[C@@]35[C@@H](C[C@@H]12)OC(=O)[C@H](O)[C@]54O,471.1508,[M+FA]-,20.0,test,CC1=CC(=O)[C@@H](O)[C@]2(C)[C@H]3[C@@H](O)[C@H](O)[C@@]4(CO)OC[C@@]35[C@@H](C[C@@H]12)OC(=O)[C@H](O)[C@]54O +540432,CC1=CC(=O)[C@@H](O)[C@]2(C)[C@H]3[C@@H](O)[C@H](O)[C@@]4(CO)OC[C@@]35[C@@H](C[C@@H]12)OC(=O)[C@H](O)[C@]54O,471.1508,[M+FA]-,20.0,test,CC1=CC(=O)[C@@H](O)[C@]2(C)[C@H]3[C@@H](O)[C@H](O)[C@@]4(CO)OC[C@@]35[C@@H](C[C@@H]12)OC(=O)[C@H](O)[C@]54O +540433,CC1=CC(=O)[C@@H](O)[C@]2(C)[C@H]3[C@@H](O)[C@H](O)[C@@]4(CO)OC[C@@]35[C@@H](C[C@@H]12)OC(=O)[C@H](O)[C@]54O,471.1508,[M+FA]-,60.0,test,CC1=CC(=O)[C@@H](O)[C@]2(C)[C@H]3[C@@H](O)[C@H](O)[C@@]4(CO)OC[C@@]35[C@@H](C[C@@H]12)OC(=O)[C@H](O)[C@]54O +540434,CC1=CC(=O)[C@@H](O)[C@]2(C)[C@H]3[C@@H](O)[C@H](O)[C@@]4(CO)OC[C@@]35[C@@H](C[C@@H]12)OC(=O)[C@H](O)[C@]54O,471.1508,[M+FA]-,15.0,test,CC1=CC(=O)[C@@H](O)[C@]2(C)[C@H]3[C@@H](O)[C@H](O)[C@@]4(CO)OC[C@@]35[C@@H](C[C@@H]12)OC(=O)[C@H](O)[C@]54O +540435,CC1=CC(=O)[C@@H](O)[C@]2(C)[C@H]3[C@@H](O)[C@H](O)[C@@]4(CO)OC[C@@]35[C@@H](C[C@@H]12)OC(=O)[C@H](O)[C@]54O,471.1508,[M+FA]-,20.0,test,CC1=CC(=O)[C@@H](O)[C@]2(C)[C@H]3[C@@H](O)[C@H](O)[C@@]4(CO)OC[C@@]35[C@@H](C[C@@H]12)OC(=O)[C@H](O)[C@]54O +540436,O=C(CCc1cc(Cl)no1)N(CCS(=O)(=O)N1CCCCCC1)Cc1ccncc1,499.14236,[M+FA]-,20.0,test,O=C(CCc1cc(Cl)no1)N(CCS(=O)(=O)N1CCCCCC1)Cc1ccncc1 +540437,O=C(CCc1cc(Cl)no1)N(CCS(=O)(=O)N1CCCCCC1)Cc1ccncc1,499.14236,[M+FA]-,20.0,test,O=C(CCc1cc(Cl)no1)N(CCS(=O)(=O)N1CCCCCC1)Cc1ccncc1 +540438,O=C(CCc1cc(Cl)no1)N(CCS(=O)(=O)N1CCCCCC1)Cc1ccncc1,499.14236,[M+FA]-,60.0,test,O=C(CCc1cc(Cl)no1)N(CCS(=O)(=O)N1CCCCCC1)Cc1ccncc1 +540439,O=C(CCc1cc(Cl)no1)N(CCS(=O)(=O)N1CCCCCC1)Cc1ccncc1,499.14236,[M+FA]-,15.0,test,O=C(CCc1cc(Cl)no1)N(CCS(=O)(=O)N1CCCCCC1)Cc1ccncc1 +540440,O=C(CCc1cc(Cl)no1)N(CCS(=O)(=O)N1CCCCCC1)Cc1ccncc1,499.14236,[M+FA]-,20.0,test,O=C(CCc1cc(Cl)no1)N(CCS(=O)(=O)N1CCCCCC1)Cc1ccncc1 +540441,O=C(CCc1cc(Cl)no1)N(CCS(=O)(=O)N1CCCCCC1)Cc1ccncc1,455.15143,[M+H]+,20.0,test,O=C(CCc1cc(Cl)no1)N(CCS(=O)(=O)N1CCCCCC1)Cc1ccncc1 +540442,O=C(CCc1cc(Cl)no1)N(CCS(=O)(=O)N1CCCCCC1)Cc1ccncc1,455.15143,[M+H]+,20.0,test,O=C(CCc1cc(Cl)no1)N(CCS(=O)(=O)N1CCCCCC1)Cc1ccncc1 +540443,O=C(CCc1cc(Cl)no1)N(CCS(=O)(=O)N1CCCCCC1)Cc1ccncc1,455.15143,[M+H]+,60.0,test,O=C(CCc1cc(Cl)no1)N(CCS(=O)(=O)N1CCCCCC1)Cc1ccncc1 +540444,O=C(CCc1cc(Cl)no1)N(CCS(=O)(=O)N1CCCCCC1)Cc1ccncc1,455.15143,[M+H]+,30.0,test,O=C(CCc1cc(Cl)no1)N(CCS(=O)(=O)N1CCCCCC1)Cc1ccncc1 +540445,O=C(CCc1cc(Cl)no1)N(CCS(=O)(=O)N1CCCCCC1)Cc1ccncc1,455.15143,[M+H]+,20.0,test,O=C(CCc1cc(Cl)no1)N(CCS(=O)(=O)N1CCCCCC1)Cc1ccncc1 +540446,CC1CCCCC1CC(=O)N1CCC(C#N)(c2ccccn2)CC1,326.22269,[M+H]+,30.0,test,CC1CCCCC1CC(=O)N1CCC(C#N)(c2ccccn2)CC1 +540447,CC1CCCCC1CC(=O)N1CCC(C#N)(c2ccccn2)CC1,326.22269,[M+H]+,30.0,test,CC1CCCCC1CC(=O)N1CCC(C#N)(c2ccccn2)CC1 +540448,CC1CCCCC1CC(=O)N1CCC(C#N)(c2ccccn2)CC1,326.22269,[M+H]+,20.0,test,CC1CCCCC1CC(=O)N1CCC(C#N)(c2ccccn2)CC1 +540449,CC1CCCCC1CC(=O)N1CCC(C#N)(c2ccccn2)CC1,326.22269,[M+H]+,60.0,test,CC1CCCCC1CC(=O)N1CCC(C#N)(c2ccccn2)CC1 +540450,CC1CCCCC1CC(=O)N1CCC(C#N)(c2ccccn2)CC1,326.22269,[M+H]+,30.0,test,CC1CCCCC1CC(=O)N1CCC(C#N)(c2ccccn2)CC1 +540451,CC1CCCCC1CC(=O)N1CCC(C#N)(c2ccccn2)CC1,326.22269,[M+H]+,20.0,test,CC1CCCCC1CC(=O)N1CCC(C#N)(c2ccccn2)CC1 +540452,CC1CCCCC1CC(=O)N1CCC(C#N)(c2ccccn2)CC1,326.22269,[M+H]+,60.0,test,CC1CCCCC1CC(=O)N1CCC(C#N)(c2ccccn2)CC1 +540453,CC1CCCCC1CC(=O)N1CCC(C#N)(c2ccccn2)CC1,326.22269,[M+H]+,30.0,test,CC1CCCCC1CC(=O)N1CCC(C#N)(c2ccccn2)CC1 +540454,CCn1c2ccccc2c2cc(CNCCNCC(C)O)ccc21,326.22269,[M+H]+,20.0,test,CCn1c2ccccc2c2cc(CNCCNCC(C)O)ccc21 +540455,CCn1c2ccccc2c2cc(CNCCNCC(C)O)ccc21,326.22269,[M+H]+,20.0,test,CCn1c2ccccc2c2cc(CNCCNCC(C)O)ccc21 +540456,CCn1c2ccccc2c2cc(CNCCNCC(C)O)ccc21,326.22269,[M+H]+,60.0,test,CCn1c2ccccc2c2cc(CNCCNCC(C)O)ccc21 +540457,CCn1c2ccccc2c2cc(CNCCNCC(C)O)ccc21,326.22269,[M+H]+,15.0,test,CCn1c2ccccc2c2cc(CNCCNCC(C)O)ccc21 +540458,CCn1c2ccccc2c2cc(CNCCNCC(C)O)ccc21,326.22269,[M+H]+,20.0,test,CCn1c2ccccc2c2cc(CNCCNCC(C)O)ccc21 +540459,CCn1c2ccccc2c2cc(CNCCNCC(C)O)ccc21,326.22269,[M+H]+,60.0,test,CCn1c2ccccc2c2cc(CNCCNCC(C)O)ccc21 +540460,CCn1c2ccccc2c2cc(CNCCNCC(C)O)ccc21,326.22269,[M+H]+,20.0,test,CCn1c2ccccc2c2cc(CNCCNCC(C)O)ccc21 +540461,CCn1c2ccccc2c2cc(CNCCNCC(C)O)ccc21,326.22269,[M+H]+,15.0,test,CCn1c2ccccc2c2cc(CNCCNCC(C)O)ccc21 +540462,CC1(C)CC(NC(=O)NC2CCOC(C3CC3)C2)c2ccccc21,363.18448,[M+Cl]-,20.0,test,CC1(C)CC(NC(=O)NC2CCOC(C3CC3)C2)c2ccccc21 +540463,CC1(C)CC(NC(=O)NC2CCOC(C3CC3)C2)c2ccccc21,363.18448,[M+Cl]-,15.0,test,CC1(C)CC(NC(=O)NC2CCOC(C3CC3)C2)c2ccccc21 +540464,CC1(C)CC(NC(=O)NC2CCOC(C3CC3)C2)c2ccccc21,373.21328,[M+FA]-,20.0,test,CC1(C)CC(NC(=O)NC2CCOC(C3CC3)C2)c2ccccc21 +540465,CC1(C)CC(NC(=O)NC2CCOC(C3CC3)C2)c2ccccc21,373.21328,[M+FA]-,60.0,test,CC1(C)CC(NC(=O)NC2CCOC(C3CC3)C2)c2ccccc21 +540466,CC1(C)CC(NC(=O)NC2CCOC(C3CC3)C2)c2ccccc21,373.21328,[M+FA]-,15.0,test,CC1(C)CC(NC(=O)NC2CCOC(C3CC3)C2)c2ccccc21 +540467,CC1(C)CC(NC(=O)NC2CCOC(C3CC3)C2)c2ccccc21,373.21328,[M+FA]-,20.0,test,CC1(C)CC(NC(=O)NC2CCOC(C3CC3)C2)c2ccccc21 +540468,CC1(C)CC(NC(=O)NC2CCOC(C3CC3)C2)c2ccccc21,373.21328,[M+FA]-,60.0,test,CC1(C)CC(NC(=O)NC2CCOC(C3CC3)C2)c2ccccc21 +540469,CC1(C)CC(NC(=O)NC2CCOC(C3CC3)C2)c2ccccc21,373.21328,[M+FA]-,15.0,test,CC1(C)CC(NC(=O)NC2CCOC(C3CC3)C2)c2ccccc21 +540470,CC1(C)CC(NC(=O)NC2CCOC(C3CC3)C2)c2ccccc21,373.21328,[M+FA]-,20.0,test,CC1(C)CC(NC(=O)NC2CCOC(C3CC3)C2)c2ccccc21 +540471,O=C(CC1CC2CCC(C1)N2)Nc1ccc(OC2CCCC2)cc1,329.22235,[M+H]+,20.0,test,O=C(CC1CC2CCC(C1)N2)Nc1ccc(OC2CCCC2)cc1 +540472,O=C(CC1CC2CCC(C1)N2)Nc1ccc(OC2CCCC2)cc1,329.22235,[M+H]+,20.0,test,O=C(CC1CC2CCC(C1)N2)Nc1ccc(OC2CCCC2)cc1 +540473,O=C(CC1CC2CCC(C1)N2)Nc1ccc(OC2CCCC2)cc1,329.22235,[M+H]+,30.0,test,O=C(CC1CC2CCC(C1)N2)Nc1ccc(OC2CCCC2)cc1 +540474,O=C(CC1CC2CCC(C1)N2)Nc1ccc(OC2CCCC2)cc1,329.22235,[M+H]+,60.0,test,O=C(CC1CC2CCC(C1)N2)Nc1ccc(OC2CCCC2)cc1 +540475,O=C(CC1CC2CCC(C1)N2)Nc1ccc(OC2CCCC2)cc1,329.22235,[M+H]+,20.0,test,O=C(CC1CC2CCC(C1)N2)Nc1ccc(OC2CCCC2)cc1 +540476,O=C(CC1CC2CCC(C1)N2)Nc1ccc(OC2CCCC2)cc1,329.22235,[M+H]+,45.0,test,O=C(CC1CC2CCC(C1)N2)Nc1ccc(OC2CCCC2)cc1 +540477,O=C(CC1CC2CCC(C1)N2)Nc1ccc(OC2CCCC2)cc1,329.22235,[M+H]+,60.0,test,O=C(CC1CC2CCC(C1)N2)Nc1ccc(OC2CCCC2)cc1 +540478,O=C(CC1CC2CCC(C1)N2)Nc1ccc(OC2CCCC2)cc1,329.22235,[M+H]+,20.0,test,O=C(CC1CC2CCC(C1)N2)Nc1ccc(OC2CCCC2)cc1 +540479,CC1(C)CC(NC(=O)NC2CCOC(C3CC3)C2)c2ccccc21,329.22235,[M+H]+,20.0,test,CC1(C)CC(NC(=O)NC2CCOC(C3CC3)C2)c2ccccc21 +540480,CC1(C)CC(NC(=O)NC2CCOC(C3CC3)C2)c2ccccc21,329.22235,[M+H]+,20.0,test,CC1(C)CC(NC(=O)NC2CCOC(C3CC3)C2)c2ccccc21 +540481,CC1(C)CC(NC(=O)NC2CCOC(C3CC3)C2)c2ccccc21,329.22235,[M+H]+,60.0,test,CC1(C)CC(NC(=O)NC2CCOC(C3CC3)C2)c2ccccc21 +540482,CC1(C)CC(NC(=O)NC2CCOC(C3CC3)C2)c2ccccc21,329.22235,[M+H]+,30.0,test,CC1(C)CC(NC(=O)NC2CCOC(C3CC3)C2)c2ccccc21 +540483,CC1(C)CC(NC(=O)NC2CCOC(C3CC3)C2)c2ccccc21,329.22235,[M+H]+,20.0,test,CC1(C)CC(NC(=O)NC2CCOC(C3CC3)C2)c2ccccc21 +540484,CC1(C)CC(NC(=O)NC2CCOC(C3CC3)C2)c2ccccc21,329.22235,[M+H]+,60.0,test,CC1(C)CC(NC(=O)NC2CCOC(C3CC3)C2)c2ccccc21 +540485,CC1(C)CC(NC(=O)NC2CCOC(C3CC3)C2)c2ccccc21,329.22235,[M+H]+,30.0,test,CC1(C)CC(NC(=O)NC2CCOC(C3CC3)C2)c2ccccc21 +540486,CC1(C)CC(NC(=O)NC2CCOC(C3CC3)C2)c2ccccc21,329.22235,[M+H]+,20.0,test,CC1(C)CC(NC(=O)NC2CCOC(C3CC3)C2)c2ccccc21 +540487,Cc1cc(C(CNC(=O)C2C3CCCC32)N2CCOCC2)ccc1,329.22235,[M+H]+,20.0,test,Cc1cccc(C(CNC(=O)C2C3CCCC32)N2CCOCC2)c1 +540488,Cc1cc(C(CNC(=O)C2C3CCCC32)N2CCOCC2)ccc1,329.22235,[M+H]+,20.0,test,Cc1cccc(C(CNC(=O)C2C3CCCC32)N2CCOCC2)c1 +540489,Cc1cc(C(CNC(=O)C2C3CCCC32)N2CCOCC2)ccc1,329.22235,[M+H]+,60.0,test,Cc1cccc(C(CNC(=O)C2C3CCCC32)N2CCOCC2)c1 +540490,Cc1cc(C(CNC(=O)C2C3CCCC32)N2CCOCC2)ccc1,329.22235,[M+H]+,30.0,test,Cc1cccc(C(CNC(=O)C2C3CCCC32)N2CCOCC2)c1 +540491,Cc1cc(C(CNC(=O)C2C3CCCC32)N2CCOCC2)ccc1,329.22235,[M+H]+,20.0,test,Cc1cccc(C(CNC(=O)C2C3CCCC32)N2CCOCC2)c1 +540492,Cc1cc(C(CNC(=O)C2C3CCCC32)N2CCOCC2)ccc1,329.22235,[M+H]+,60.0,test,Cc1cccc(C(CNC(=O)C2C3CCCC32)N2CCOCC2)c1 +540493,Cc1cc(C(CNC(=O)C2C3CCCC32)N2CCOCC2)ccc1,329.22235,[M+H]+,30.0,test,Cc1cccc(C(CNC(=O)C2C3CCCC32)N2CCOCC2)c1 +540494,Cc1cc(C(CNC(=O)C2C3CCCC32)N2CCOCC2)ccc1,329.22235,[M+H]+,20.0,test,Cc1cccc(C(CNC(=O)C2C3CCCC32)N2CCOCC2)c1 +540495,O=C(OC1CCCC1)N1CCN(C2CC2)CC1Cc1ccccc1,329.22235,[M+H]+,20.0,test,O=C(OC1CCCC1)N1CCN(C2CC2)CC1Cc1ccccc1 +540496,O=C(OC1CCCC1)N1CCN(C2CC2)CC1Cc1ccccc1,329.22235,[M+H]+,20.0,test,O=C(OC1CCCC1)N1CCN(C2CC2)CC1Cc1ccccc1 +540497,O=C(OC1CCCC1)N1CCN(C2CC2)CC1Cc1ccccc1,329.22235,[M+H]+,60.0,test,O=C(OC1CCCC1)N1CCN(C2CC2)CC1Cc1ccccc1 +540498,O=C(OC1CCCC1)N1CCN(C2CC2)CC1Cc1ccccc1,329.22235,[M+H]+,30.0,test,O=C(OC1CCCC1)N1CCN(C2CC2)CC1Cc1ccccc1 +540499,O=C(OC1CCCC1)N1CCN(C2CC2)CC1Cc1ccccc1,329.22235,[M+H]+,20.0,test,O=C(OC1CCCC1)N1CCN(C2CC2)CC1Cc1ccccc1 +540500,O=C(OC1CCCC1)N1CCN(C2CC2)CC1Cc1ccccc1,329.22235,[M+H]+,60.0,test,O=C(OC1CCCC1)N1CCN(C2CC2)CC1Cc1ccccc1 +540501,O=C(OC1CCCC1)N1CCN(C2CC2)CC1Cc1ccccc1,329.22235,[M+H]+,30.0,test,O=C(OC1CCCC1)N1CCN(C2CC2)CC1Cc1ccccc1 +540502,O=C(OC1CCCC1)N1CCN(C2CC2)CC1Cc1ccccc1,329.22235,[M+H]+,20.0,test,O=C(OC1CCCC1)N1CCN(C2CC2)CC1Cc1ccccc1 +540503,O=C(Nc1ccc(C(=O)N2CCCCCC2)cc1)C1CCCCC1,327.2078,[M-H]-,20.0,test,O=C(Nc1ccc(C(=O)N2CCCCCC2)cc1)C1CCCCC1 +540504,O=C(Nc1ccc(C(=O)N2CCCCCC2)cc1)C1CCCCC1,327.2078,[M-H]-,20.0,test,O=C(Nc1ccc(C(=O)N2CCCCCC2)cc1)C1CCCCC1 +540505,O=C(Nc1ccc(C(=O)N2CCCCCC2)cc1)C1CCCCC1,327.2078,[M-H]-,75.0,test,O=C(Nc1ccc(C(=O)N2CCCCCC2)cc1)C1CCCCC1 +540506,O=C(Nc1ccc(C(=O)N2CCCCCC2)cc1)C1CCCCC1,327.2078,[M-H]-,60.0,test,O=C(Nc1ccc(C(=O)N2CCCCCC2)cc1)C1CCCCC1 +540507,O=C(Nc1ccc(C(=O)N2CCCCCC2)cc1)C1CCCCC1,327.2078,[M-H]-,20.0,test,O=C(Nc1ccc(C(=O)N2CCCCCC2)cc1)C1CCCCC1 +540508,O=C(Nc1ccc(C(=O)N2CCCCCC2)cc1)C1CCCCC1,363.18448,[M+Cl]-,20.0,test,O=C(Nc1ccc(C(=O)N2CCCCCC2)cc1)C1CCCCC1 +540509,O=C(Nc1ccc(C(=O)N2CCCCCC2)cc1)C1CCCCC1,373.21328,[M+FA]-,20.0,test,O=C(Nc1ccc(C(=O)N2CCCCCC2)cc1)C1CCCCC1 +540510,O=C(Nc1ccc(C(=O)N2CCCCCC2)cc1)C1CCCCC1,373.21328,[M+FA]-,20.0,test,O=C(Nc1ccc(C(=O)N2CCCCCC2)cc1)C1CCCCC1 +540511,O=C(Nc1ccc(C(=O)N2CCCCCC2)cc1)C1CCCCC1,373.21328,[M+FA]-,60.0,test,O=C(Nc1ccc(C(=O)N2CCCCCC2)cc1)C1CCCCC1 +540512,O=C(Nc1ccc(C(=O)N2CCCCCC2)cc1)C1CCCCC1,373.21328,[M+FA]-,15.0,test,O=C(Nc1ccc(C(=O)N2CCCCCC2)cc1)C1CCCCC1 +540513,O=C(Nc1ccc(C(=O)N2CCCCCC2)cc1)C1CCCCC1,373.21328,[M+FA]-,20.0,test,O=C(Nc1ccc(C(=O)N2CCCCCC2)cc1)C1CCCCC1 +540514,Cc1ccc(CN2CC(C(=O)NC3CCCCCC3)CC2=O)cc1,327.2078,[M-H]-,20.0,test,Cc1ccc(CN2CC(C(=O)NC3CCCCCC3)CC2=O)cc1 +540515,Cc1ccc(CN2CC(C(=O)NC3CCCCCC3)CC2=O)cc1,327.2078,[M-H]-,20.0,test,Cc1ccc(CN2CC(C(=O)NC3CCCCCC3)CC2=O)cc1 +540516,Cc1ccc(CN2CC(C(=O)NC3CCCCCC3)CC2=O)cc1,327.2078,[M-H]-,45.0,test,Cc1ccc(CN2CC(C(=O)NC3CCCCCC3)CC2=O)cc1 +540517,Cc1ccc(CN2CC(C(=O)NC3CCCCCC3)CC2=O)cc1,327.2078,[M-H]-,60.0,test,Cc1ccc(CN2CC(C(=O)NC3CCCCCC3)CC2=O)cc1 +540518,Cc1ccc(CN2CC(C(=O)NC3CCCCCC3)CC2=O)cc1,327.2078,[M-H]-,20.0,test,Cc1ccc(CN2CC(C(=O)NC3CCCCCC3)CC2=O)cc1 +540519,Cc1ccc(CN2CC(C(=O)NC3CCCCCC3)CC2=O)cc1,373.21328,[M+FA]-,20.0,test,Cc1ccc(CN2CC(C(=O)NC3CCCCCC3)CC2=O)cc1 +540520,Cc1ccc(CN2CC(C(=O)NC3CCCCCC3)CC2=O)cc1,373.21328,[M+FA]-,20.0,test,Cc1ccc(CN2CC(C(=O)NC3CCCCCC3)CC2=O)cc1 +540521,Cc1ccc(CN2CC(C(=O)NC3CCCCCC3)CC2=O)cc1,373.21328,[M+FA]-,60.0,test,Cc1ccc(CN2CC(C(=O)NC3CCCCCC3)CC2=O)cc1 +540522,Cc1ccc(CN2CC(C(=O)NC3CCCCCC3)CC2=O)cc1,373.21328,[M+FA]-,15.0,test,Cc1ccc(CN2CC(C(=O)NC3CCCCCC3)CC2=O)cc1 +540523,Cc1ccc(CN2CC(C(=O)NC3CCCCCC3)CC2=O)cc1,373.21328,[M+FA]-,20.0,test,Cc1ccc(CN2CC(C(=O)NC3CCCCCC3)CC2=O)cc1 +540524,Cc1ccc(CN2CC(C(=O)NC3CCCCCC3)CC2=O)cc1,373.21328,[M+FA]-,15.0,test,Cc1ccc(CN2CC(C(=O)NC3CCCCCC3)CC2=O)cc1 +540525,Cc1ccc(CN2CC(C(=O)NC3CCCCCC3)CC2=O)cc1,373.21328,[M+FA]-,20.0,test,Cc1ccc(CN2CC(C(=O)NC3CCCCCC3)CC2=O)cc1 +540526,Cc1ccc(CN2CC(C(=O)NC3CCCCCC3)CC2=O)cc1,373.21328,[M+FA]-,60.0,test,Cc1ccc(CN2CC(C(=O)NC3CCCCCC3)CC2=O)cc1 +540527,O=C(Nc1ccccc1NC(=O)C1CCCCC1)C1CCCCC1,327.2078,[M-H]-,20.0,test,O=C(Nc1ccccc1NC(=O)C1CCCCC1)C1CCCCC1 +540528,O=C(Nc1ccccc1NC(=O)C1CCCCC1)C1CCCCC1,327.2078,[M-H]-,20.0,test,O=C(Nc1ccccc1NC(=O)C1CCCCC1)C1CCCCC1 +540529,O=C(Nc1ccccc1NC(=O)C1CCCCC1)C1CCCCC1,327.2078,[M-H]-,45.0,test,O=C(Nc1ccccc1NC(=O)C1CCCCC1)C1CCCCC1 +540530,O=C(Nc1ccccc1NC(=O)C1CCCCC1)C1CCCCC1,327.2078,[M-H]-,60.0,test,O=C(Nc1ccccc1NC(=O)C1CCCCC1)C1CCCCC1 +540531,O=C(Nc1ccccc1NC(=O)C1CCCCC1)C1CCCCC1,327.2078,[M-H]-,20.0,test,O=C(Nc1ccccc1NC(=O)C1CCCCC1)C1CCCCC1 +540532,O=C(Nc1ccccc1NC(=O)C1CCCCC1)C1CCCCC1,327.2078,[M-H]-,60.0,test,O=C(Nc1ccccc1NC(=O)C1CCCCC1)C1CCCCC1 +540533,O=C(Nc1ccccc1NC(=O)C1CCCCC1)C1CCCCC1,327.2078,[M-H]-,45.0,test,O=C(Nc1ccccc1NC(=O)C1CCCCC1)C1CCCCC1 +540534,O=C(Nc1ccccc1NC(=O)C1CCCCC1)C1CCCCC1,327.2078,[M-H]-,20.0,test,O=C(Nc1ccccc1NC(=O)C1CCCCC1)C1CCCCC1 +540535,O=C(Nc1ccccc1NC(=O)C1CCCCC1)C1CCCCC1,363.18448,[M+Cl]-,20.0,test,O=C(Nc1ccccc1NC(=O)C1CCCCC1)C1CCCCC1 +540536,O=C(Nc1ccccc1NC(=O)C1CCCCC1)C1CCCCC1,363.18448,[M+Cl]-,20.0,test,O=C(Nc1ccccc1NC(=O)C1CCCCC1)C1CCCCC1 +540537,O=C(Nc1ccccc1NC(=O)C1CCCCC1)C1CCCCC1,363.18448,[M+Cl]-,60.0,test,O=C(Nc1ccccc1NC(=O)C1CCCCC1)C1CCCCC1 +540538,O=C(Nc1ccccc1NC(=O)C1CCCCC1)C1CCCCC1,363.18448,[M+Cl]-,15.0,test,O=C(Nc1ccccc1NC(=O)C1CCCCC1)C1CCCCC1 +540539,O=C(Nc1ccccc1NC(=O)C1CCCCC1)C1CCCCC1,363.18448,[M+Cl]-,20.0,test,O=C(Nc1ccccc1NC(=O)C1CCCCC1)C1CCCCC1 +540540,O=C(Nc1ccccc1NC(=O)C1CCCCC1)C1CCCCC1,373.21328,[M+FA]-,20.0,test,O=C(Nc1ccccc1NC(=O)C1CCCCC1)C1CCCCC1 +540541,O=C(Nc1ccccc1NC(=O)C1CCCCC1)C1CCCCC1,373.21328,[M+FA]-,20.0,test,O=C(Nc1ccccc1NC(=O)C1CCCCC1)C1CCCCC1 +540542,O=C(Nc1ccccc1NC(=O)C1CCCCC1)C1CCCCC1,373.21328,[M+FA]-,60.0,test,O=C(Nc1ccccc1NC(=O)C1CCCCC1)C1CCCCC1 +540543,CC1CCN(C(=O)c2ccc(C(=O)N3CCC(C)CC3)cc2)CC1,329.22235,[M+H]+,20.0,test,CC1CCN(C(=O)c2ccc(C(=O)N3CCC(C)CC3)cc2)CC1 +540544,CC1CCN(C(=O)c2ccc(C(=O)N3CCC(C)CC3)cc2)CC1,329.22235,[M+H]+,20.0,test,CC1CCN(C(=O)c2ccc(C(=O)N3CCC(C)CC3)cc2)CC1 +540545,CC1CCN(C(=O)c2ccc(C(=O)N3CCC(C)CC3)cc2)CC1,329.22235,[M+H]+,45.0,test,CC1CCN(C(=O)c2ccc(C(=O)N3CCC(C)CC3)cc2)CC1 +540546,CC1CCN(C(=O)c2ccc(C(=O)N3CCC(C)CC3)cc2)CC1,329.22235,[M+H]+,60.0,test,CC1CCN(C(=O)c2ccc(C(=O)N3CCC(C)CC3)cc2)CC1 +540547,CC1CCN(C(=O)c2ccc(C(=O)N3CCC(C)CC3)cc2)CC1,329.22235,[M+H]+,20.0,test,CC1CCN(C(=O)c2ccc(C(=O)N3CCC(C)CC3)cc2)CC1 +540548,CC1CCN(C(=O)c2ccccc2NC(=O)C2CCCCC2)CC1,329.22235,[M+H]+,20.0,test,CC1CCN(C(=O)c2ccccc2NC(=O)C2CCCCC2)CC1 +540549,CC1CCN(C(=O)c2ccccc2NC(=O)C2CCCCC2)CC1,329.22235,[M+H]+,20.0,test,CC1CCN(C(=O)c2ccccc2NC(=O)C2CCCCC2)CC1 +540550,CC1CCN(C(=O)c2ccccc2NC(=O)C2CCCCC2)CC1,329.22235,[M+H]+,60.0,test,CC1CCN(C(=O)c2ccccc2NC(=O)C2CCCCC2)CC1 +540551,CC1CCN(C(=O)c2ccccc2NC(=O)C2CCCCC2)CC1,329.22235,[M+H]+,15.0,test,CC1CCN(C(=O)c2ccccc2NC(=O)C2CCCCC2)CC1 +540552,CC1CCN(C(=O)c2ccccc2NC(=O)C2CCCCC2)CC1,329.22235,[M+H]+,20.0,test,CC1CCN(C(=O)c2ccccc2NC(=O)C2CCCCC2)CC1 +540553,O=C(Nc1ccc(NC(=O)C2CCCCC2)cc1)C1CCCCC1,329.22235,[M+H]+,20.0,test,O=C(Nc1ccc(NC(=O)C2CCCCC2)cc1)C1CCCCC1 +540554,O=C(Nc1ccc(NC(=O)C2CCCCC2)cc1)C1CCCCC1,329.22235,[M+H]+,20.0,test,O=C(Nc1ccc(NC(=O)C2CCCCC2)cc1)C1CCCCC1 +540555,O=C(Nc1ccc(NC(=O)C2CCCCC2)cc1)C1CCCCC1,329.22235,[M+H]+,60.0,test,O=C(Nc1ccc(NC(=O)C2CCCCC2)cc1)C1CCCCC1 +540556,O=C(Nc1ccc(NC(=O)C2CCCCC2)cc1)C1CCCCC1,329.22235,[M+H]+,20.0,test,O=C(Nc1ccc(NC(=O)C2CCCCC2)cc1)C1CCCCC1 +540557,O=C(Nc1ccc(NC(=O)C2CCCCC2)cc1)C1CCCCC1,329.22235,[M+H]+,60.0,test,O=C(Nc1ccc(NC(=O)C2CCCCC2)cc1)C1CCCCC1 +540558,CC(C)(C)[C@H]1COC(c2cccc(C3=N[C@@H](C(C)(C)C)CO3)c2)=N1,329.22235,[M+H]+,20.0,test,CC(C)(C)[C@H]1COC(c2cccc(C3=N[C@@H](C(C)(C)C)CO3)c2)=N1 +540559,CC(C)(C)[C@H]1COC(c2cccc(C3=N[C@@H](C(C)(C)C)CO3)c2)=N1,329.22235,[M+H]+,20.0,test,CC(C)(C)[C@H]1COC(c2cccc(C3=N[C@@H](C(C)(C)C)CO3)c2)=N1 +540560,CC(C)(C)[C@H]1COC(c2cccc(C3=N[C@@H](C(C)(C)C)CO3)c2)=N1,329.22235,[M+H]+,60.0,test,CC(C)(C)[C@H]1COC(c2cccc(C3=N[C@@H](C(C)(C)C)CO3)c2)=N1 +540561,CC(C)(C)[C@H]1COC(c2cccc(C3=N[C@@H](C(C)(C)C)CO3)c2)=N1,329.22235,[M+H]+,20.0,test,CC(C)(C)[C@H]1COC(c2cccc(C3=N[C@@H](C(C)(C)C)CO3)c2)=N1 +540562,CC(C)(C)[C@H]1COC(c2cccc(C3=N[C@@H](C(C)(C)C)CO3)c2)=N1,329.22235,[M+H]+,60.0,test,CC(C)(C)[C@H]1COC(c2cccc(C3=N[C@@H](C(C)(C)C)CO3)c2)=N1 +540563,O=C(Nc1ccccc1NC(=O)C1CCCCC1)C1CCCCC1,329.22235,[M+H]+,20.0,test,O=C(Nc1ccccc1NC(=O)C1CCCCC1)C1CCCCC1 +540564,O=C(Nc1ccccc1NC(=O)C1CCCCC1)C1CCCCC1,329.22235,[M+H]+,20.0,test,O=C(Nc1ccccc1NC(=O)C1CCCCC1)C1CCCCC1 +540565,O=C(Nc1ccccc1NC(=O)C1CCCCC1)C1CCCCC1,329.22235,[M+H]+,60.0,test,O=C(Nc1ccccc1NC(=O)C1CCCCC1)C1CCCCC1 +540566,O=C(Nc1ccccc1NC(=O)C1CCCCC1)C1CCCCC1,329.22235,[M+H]+,30.0,test,O=C(Nc1ccccc1NC(=O)C1CCCCC1)C1CCCCC1 +540567,O=C(Nc1ccccc1NC(=O)C1CCCCC1)C1CCCCC1,329.22235,[M+H]+,20.0,test,O=C(Nc1ccccc1NC(=O)C1CCCCC1)C1CCCCC1 +540568,O=C(Nc1ccc(C(=O)N2CCCCCC2)cc1)C1CCCCC1,329.22235,[M+H]+,20.0,test,O=C(Nc1ccc(C(=O)N2CCCCCC2)cc1)C1CCCCC1 +540569,O=C(Nc1ccc(C(=O)N2CCCCCC2)cc1)C1CCCCC1,329.22235,[M+H]+,20.0,test,O=C(Nc1ccc(C(=O)N2CCCCCC2)cc1)C1CCCCC1 +540570,O=C(Nc1ccc(C(=O)N2CCCCCC2)cc1)C1CCCCC1,329.22235,[M+H]+,45.0,test,O=C(Nc1ccc(C(=O)N2CCCCCC2)cc1)C1CCCCC1 +540571,O=C(Nc1ccc(C(=O)N2CCCCCC2)cc1)C1CCCCC1,329.22235,[M+H]+,60.0,test,O=C(Nc1ccc(C(=O)N2CCCCCC2)cc1)C1CCCCC1 +540572,O=C(Nc1ccc(C(=O)N2CCCCCC2)cc1)C1CCCCC1,329.22235,[M+H]+,20.0,test,O=C(Nc1ccc(C(=O)N2CCCCCC2)cc1)C1CCCCC1 +540573,O=C(Nc1ccc(C(=O)N2CCCCCC2)cc1)C1CCCCC1,329.22235,[M+H]+,60.0,test,O=C(Nc1ccc(C(=O)N2CCCCCC2)cc1)C1CCCCC1 +540574,O=C(Nc1ccc(C(=O)N2CCCCCC2)cc1)C1CCCCC1,329.22235,[M+H]+,45.0,test,O=C(Nc1ccc(C(=O)N2CCCCCC2)cc1)C1CCCCC1 +540575,O=C(Nc1ccc(C(=O)N2CCCCCC2)cc1)C1CCCCC1,329.22235,[M+H]+,20.0,test,O=C(Nc1ccc(C(=O)N2CCCCCC2)cc1)C1CCCCC1 +540576,Cc1ccc(CN2CC(C(=O)NC3CCCCCC3)CC2=O)cc1,329.22235,[M+H]+,20.0,test,Cc1ccc(CN2CC(C(=O)NC3CCCCCC3)CC2=O)cc1 +540577,Cc1ccc(CN2CC(C(=O)NC3CCCCCC3)CC2=O)cc1,329.22235,[M+H]+,20.0,test,Cc1ccc(CN2CC(C(=O)NC3CCCCCC3)CC2=O)cc1 +540578,Cc1ccc(CN2CC(C(=O)NC3CCCCCC3)CC2=O)cc1,329.22235,[M+H]+,60.0,test,Cc1ccc(CN2CC(C(=O)NC3CCCCCC3)CC2=O)cc1 +540579,Cc1ccc(CN2CC(C(=O)NC3CCCCCC3)CC2=O)cc1,329.22235,[M+H]+,30.0,test,Cc1ccc(CN2CC(C(=O)NC3CCCCCC3)CC2=O)cc1 +540580,Cc1ccc(CN2CC(C(=O)NC3CCCCCC3)CC2=O)cc1,329.22235,[M+H]+,20.0,test,Cc1ccc(CN2CC(C(=O)NC3CCCCCC3)CC2=O)cc1 +540581,Cc1ccc(CN2CC(C(=O)NC3CCCCCC3)CC2=O)cc1,329.22235,[M+H]+,30.0,test,Cc1ccc(CN2CC(C(=O)NC3CCCCCC3)CC2=O)cc1 +540582,Cc1ccc(CN2CC(C(=O)NC3CCCCCC3)CC2=O)cc1,329.22235,[M+H]+,60.0,test,Cc1ccc(CN2CC(C(=O)NC3CCCCCC3)CC2=O)cc1 +540583,Cc1ccc(CN2CC(C(=O)NC3CCCCCC3)CC2=O)cc1,329.22235,[M+H]+,20.0,test,Cc1ccc(CN2CC(C(=O)NC3CCCCCC3)CC2=O)cc1 +540584,CC1Cc2ccccc2N1C(=O)C1CCN(C(=O)C(C)(C)C)CC1,329.22235,[M+H]+,20.0,test,CC1Cc2ccccc2N1C(=O)C1CCN(C(=O)C(C)(C)C)CC1 +540585,CC1Cc2ccccc2N1C(=O)C1CCN(C(=O)C(C)(C)C)CC1,329.22235,[M+H]+,20.0,test,CC1Cc2ccccc2N1C(=O)C1CCN(C(=O)C(C)(C)C)CC1 +540586,CC1Cc2ccccc2N1C(=O)C1CCN(C(=O)C(C)(C)C)CC1,329.22235,[M+H]+,60.0,test,CC1Cc2ccccc2N1C(=O)C1CCN(C(=O)C(C)(C)C)CC1 +540587,CC1Cc2ccccc2N1C(=O)C1CCN(C(=O)C(C)(C)C)CC1,329.22235,[M+H]+,30.0,test,CC1Cc2ccccc2N1C(=O)C1CCN(C(=O)C(C)(C)C)CC1 +540588,CC1Cc2ccccc2N1C(=O)C1CCN(C(=O)C(C)(C)C)CC1,329.22235,[M+H]+,20.0,test,CC1Cc2ccccc2N1C(=O)C1CCN(C(=O)C(C)(C)C)CC1 +540589,CC1Cc2ccccc2N1C(=O)C1CCN(C(=O)C(C)(C)C)CC1,329.22235,[M+H]+,20.0,test,CC1Cc2ccccc2N1C(=O)C1CCN(C(=O)C(C)(C)C)CC1 +540590,CC1Cc2ccccc2N1C(=O)C1CCN(C(=O)C(C)(C)C)CC1,329.22235,[M+H]+,30.0,test,CC1Cc2ccccc2N1C(=O)C1CCN(C(=O)C(C)(C)C)CC1 +540591,CC1Cc2ccccc2N1C(=O)C1CCN(C(=O)C(C)(C)C)CC1,329.22235,[M+H]+,60.0,test,CC1Cc2ccccc2N1C(=O)C1CCN(C(=O)C(C)(C)C)CC1 +540592,COc1cc(CNCCN(C)C)ccc1OCCc1ccccc1,329.22235,[M+H]+,20.0,test,COc1cc(CNCCN(C)C)ccc1OCCc1ccccc1 +540593,COc1cc(CNCCN(C)C)ccc1OCCc1ccccc1,329.22235,[M+H]+,20.0,test,COc1cc(CNCCN(C)C)ccc1OCCc1ccccc1 +540594,COc1cc(CNCCN(C)C)ccc1OCCc1ccccc1,329.22235,[M+H]+,60.0,test,COc1cc(CNCCN(C)C)ccc1OCCc1ccccc1 +540595,COc1cc(CNCCN(C)C)ccc1OCCc1ccccc1,329.22235,[M+H]+,15.0,test,COc1cc(CNCCN(C)C)ccc1OCCc1ccccc1 +540596,COc1cc(CNCCN(C)C)ccc1OCCc1ccccc1,329.22235,[M+H]+,20.0,test,COc1cc(CNCCN(C)C)ccc1OCCc1ccccc1 +540597,COc1cc(CNCCN(C)C)ccc1OCCc1ccccc1,329.22235,[M+H]+,60.0,test,COc1cc(CNCCN(C)C)ccc1OCCc1ccccc1 +540598,COc1cc(CNCCN(C)C)ccc1OCCc1ccccc1,329.22235,[M+H]+,20.0,test,COc1cc(CNCCN(C)C)ccc1OCCc1ccccc1 +540599,COc1cc(CNCCN(C)C)ccc1OCCc1ccccc1,329.22235,[M+H]+,15.0,test,COc1cc(CNCCN(C)C)ccc1OCCc1ccccc1 +540600,COc1cc(NC(=O)C2CCN(S(=O)(=O)c3cn(C(C)C)cn3)CC2)cc(OC)c1,435.17077,[M-H]-,20.0,test,COc1cc(NC(=O)C2CCN(S(=O)(=O)c3cn(C(C)C)cn3)CC2)cc(OC)c1 +540601,COc1cc(NC(=O)C2CCN(S(=O)(=O)c3cn(C(C)C)cn3)CC2)cc(OC)c1,435.17077,[M-H]-,20.0,test,COc1cc(NC(=O)C2CCN(S(=O)(=O)c3cn(C(C)C)cn3)CC2)cc(OC)c1 +540602,COc1cc(NC(=O)C2CCN(S(=O)(=O)c3cn(C(C)C)cn3)CC2)cc(OC)c1,435.17077,[M-H]-,45.0,test,COc1cc(NC(=O)C2CCN(S(=O)(=O)c3cn(C(C)C)cn3)CC2)cc(OC)c1 +540603,COc1cc(NC(=O)C2CCN(S(=O)(=O)c3cn(C(C)C)cn3)CC2)cc(OC)c1,435.17077,[M-H]-,60.0,test,COc1cc(NC(=O)C2CCN(S(=O)(=O)c3cn(C(C)C)cn3)CC2)cc(OC)c1 +540604,COc1cc(NC(=O)C2CCN(S(=O)(=O)c3cn(C(C)C)cn3)CC2)cc(OC)c1,435.17077,[M-H]-,20.0,test,COc1cc(NC(=O)C2CCN(S(=O)(=O)c3cn(C(C)C)cn3)CC2)cc(OC)c1 +540605,COc1cc(NC(=O)C2CCN(S(=O)(=O)c3cn(C(C)C)cn3)CC2)cc(OC)c1,435.17077,[M-H]-,45.0,test,COc1cc(NC(=O)C2CCN(S(=O)(=O)c3cn(C(C)C)cn3)CC2)cc(OC)c1 +540606,COc1cc(NC(=O)C2CCN(S(=O)(=O)c3cn(C(C)C)cn3)CC2)cc(OC)c1,435.17077,[M-H]-,60.0,test,COc1cc(NC(=O)C2CCN(S(=O)(=O)c3cn(C(C)C)cn3)CC2)cc(OC)c1 +540607,COc1cc(NC(=O)C2CCN(S(=O)(=O)c3cn(C(C)C)cn3)CC2)cc(OC)c1,435.17077,[M-H]-,20.0,test,COc1cc(NC(=O)C2CCN(S(=O)(=O)c3cn(C(C)C)cn3)CC2)cc(OC)c1 +540608,COc1cc(NC(=O)C2CCN(S(=O)(=O)c3cn(C(C)C)cn3)CC2)cc(OC)c1,481.17624,[M+FA]-,20.0,test,COc1cc(NC(=O)C2CCN(S(=O)(=O)c3cn(C(C)C)cn3)CC2)cc(OC)c1 +540609,COc1cc(NC(=O)C2CCN(S(=O)(=O)c3cn(C(C)C)cn3)CC2)cc(OC)c1,481.17624,[M+FA]-,20.0,test,COc1cc(NC(=O)C2CCN(S(=O)(=O)c3cn(C(C)C)cn3)CC2)cc(OC)c1 +540610,COc1cc(NC(=O)C2CCN(S(=O)(=O)c3cn(C(C)C)cn3)CC2)cc(OC)c1,481.17624,[M+FA]-,60.0,test,COc1cc(NC(=O)C2CCN(S(=O)(=O)c3cn(C(C)C)cn3)CC2)cc(OC)c1 +540611,COc1cc(NC(=O)C2CCN(S(=O)(=O)c3cn(C(C)C)cn3)CC2)cc(OC)c1,481.17624,[M+FA]-,15.0,test,COc1cc(NC(=O)C2CCN(S(=O)(=O)c3cn(C(C)C)cn3)CC2)cc(OC)c1 +540612,COc1cc(NC(=O)C2CCN(S(=O)(=O)c3cn(C(C)C)cn3)CC2)cc(OC)c1,481.17624,[M+FA]-,20.0,test,COc1cc(NC(=O)C2CCN(S(=O)(=O)c3cn(C(C)C)cn3)CC2)cc(OC)c1 +540613,COc1cc(NC(=O)C2CCN(S(=O)(=O)c3cn(C(C)C)cn3)CC2)cc(OC)c1,481.17624,[M+FA]-,60.0,test,COc1cc(NC(=O)C2CCN(S(=O)(=O)c3cn(C(C)C)cn3)CC2)cc(OC)c1 +540614,COc1cc(NC(=O)C2CCN(S(=O)(=O)c3cn(C(C)C)cn3)CC2)cc(OC)c1,481.17624,[M+FA]-,15.0,test,COc1cc(NC(=O)C2CCN(S(=O)(=O)c3cn(C(C)C)cn3)CC2)cc(OC)c1 +540615,COc1cc(NC(=O)C2CCN(S(=O)(=O)c3cn(C(C)C)cn3)CC2)cc(OC)c1,481.17624,[M+FA]-,20.0,test,COc1cc(NC(=O)C2CCN(S(=O)(=O)c3cn(C(C)C)cn3)CC2)cc(OC)c1 +540616,COc1cc(NC(=O)C2CCN(S(=O)(=O)c3cn(C(C)C)cn3)CC2)cc(OC)c1,437.18532,[M+H]+,20.0,test,COc1cc(NC(=O)C2CCN(S(=O)(=O)c3cn(C(C)C)cn3)CC2)cc(OC)c1 +540617,COc1cc(NC(=O)C2CCN(S(=O)(=O)c3cn(C(C)C)cn3)CC2)cc(OC)c1,437.18532,[M+H]+,20.0,test,COc1cc(NC(=O)C2CCN(S(=O)(=O)c3cn(C(C)C)cn3)CC2)cc(OC)c1 +540618,COc1cc(NC(=O)C2CCN(S(=O)(=O)c3cn(C(C)C)cn3)CC2)cc(OC)c1,437.18532,[M+H]+,60.0,test,COc1cc(NC(=O)C2CCN(S(=O)(=O)c3cn(C(C)C)cn3)CC2)cc(OC)c1 +540619,COc1cc(NC(=O)C2CCN(S(=O)(=O)c3cn(C(C)C)cn3)CC2)cc(OC)c1,437.18532,[M+H]+,30.0,test,COc1cc(NC(=O)C2CCN(S(=O)(=O)c3cn(C(C)C)cn3)CC2)cc(OC)c1 +540620,COc1cc(NC(=O)C2CCN(S(=O)(=O)c3cn(C(C)C)cn3)CC2)cc(OC)c1,437.18532,[M+H]+,20.0,test,COc1cc(NC(=O)C2CCN(S(=O)(=O)c3cn(C(C)C)cn3)CC2)cc(OC)c1 +540621,COc1cc(NC(=O)C2CCN(S(=O)(=O)c3cn(C(C)C)cn3)CC2)cc(OC)c1,437.18532,[M+H]+,60.0,test,COc1cc(NC(=O)C2CCN(S(=O)(=O)c3cn(C(C)C)cn3)CC2)cc(OC)c1 +540622,COc1cc(NC(=O)C2CCN(S(=O)(=O)c3cn(C(C)C)cn3)CC2)cc(OC)c1,437.18532,[M+H]+,30.0,test,COc1cc(NC(=O)C2CCN(S(=O)(=O)c3cn(C(C)C)cn3)CC2)cc(OC)c1 +540623,COc1cc(NC(=O)C2CCN(S(=O)(=O)c3cn(C(C)C)cn3)CC2)cc(OC)c1,437.18532,[M+H]+,20.0,test,COc1cc(NC(=O)C2CCN(S(=O)(=O)c3cn(C(C)C)cn3)CC2)cc(OC)c1 +540624,COC(=O)c1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O,505.15628,[M+FA]-,20.0,test,COC(=O)c1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O +540625,COC(=O)c1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O,505.15628,[M+FA]-,20.0,test,COC(=O)c1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O +540626,COC(=O)c1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O,505.15628,[M+FA]-,60.0,test,COC(=O)c1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O +540627,COC(=O)c1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O,505.15628,[M+FA]-,15.0,test,COC(=O)c1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O +540628,COC(=O)c1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O,505.15628,[M+FA]-,20.0,test,COC(=O)c1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O +540629,COc1c(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)ccc(C(C)=O)c1,505.15628,[M+FA]-,20.0,test,COc1cc(C(C)=O)ccc1O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +540630,COc1c(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)ccc(C(C)=O)c1,505.15628,[M+FA]-,20.0,test,COc1cc(C(C)=O)ccc1O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +540631,COc1c(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)ccc(C(C)=O)c1,505.15628,[M+FA]-,60.0,test,COc1cc(C(C)=O)ccc1O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +540632,COc1c(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)ccc(C(C)=O)c1,505.15628,[M+FA]-,15.0,test,COc1cc(C(C)=O)ccc1O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +540633,COc1c(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)ccc(C(C)=O)c1,505.15628,[M+FA]-,20.0,test,COc1cc(C(C)=O)ccc1O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +540634,O=C(Cc1ccccc1)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,505.15628,[M+FA]-,20.0,test,O=C(Cc1ccccc1)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O +540635,O=C(Cc1ccccc1)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,505.15628,[M+FA]-,20.0,test,O=C(Cc1ccccc1)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O +540636,O=C(Cc1ccccc1)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,505.15628,[M+FA]-,60.0,test,O=C(Cc1ccccc1)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O +540637,O=C(Cc1ccccc1)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,505.15628,[M+FA]-,30.0,test,O=C(Cc1ccccc1)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O +540638,O=C(Cc1ccccc1)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,505.15628,[M+FA]-,20.0,test,O=C(Cc1ccccc1)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O +540639,O=C(Cc1ccccc1)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,478.1919,[M+NH4]+,20.0,test,O=C(Cc1ccccc1)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O +540640,O=C(Cc1ccccc1)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,478.1919,[M+NH4]+,20.0,test,O=C(Cc1ccccc1)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O +540641,O=C(Cc1ccccc1)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,478.1919,[M+NH4]+,60.0,test,O=C(Cc1ccccc1)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O +540642,O=C(Cc1ccccc1)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,478.1919,[M+NH4]+,15.0,test,O=C(Cc1ccccc1)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O +540643,O=C(Cc1ccccc1)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,478.1919,[M+NH4]+,20.0,test,O=C(Cc1ccccc1)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O +540644,COc1c(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)ccc(C(C)=O)c1,478.1919,[M+NH4]+,20.0,test,COc1cc(C(C)=O)ccc1O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +540645,COc1c(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)ccc(C(C)=O)c1,478.1919,[M+NH4]+,20.0,test,COc1cc(C(C)=O)ccc1O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +540646,COc1c(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)ccc(C(C)=O)c1,478.1919,[M+NH4]+,60.0,test,COc1cc(C(C)=O)ccc1O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +540647,COc1c(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)ccc(C(C)=O)c1,478.1919,[M+NH4]+,15.0,test,COc1cc(C(C)=O)ccc1O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +540648,COc1c(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)ccc(C(C)=O)c1,478.1919,[M+NH4]+,20.0,test,COc1cc(C(C)=O)ccc1O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +540649,COC(=O)c1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O,478.1919,[M+NH4]+,20.0,test,COC(=O)c1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O +540650,COC(=O)c1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O,478.1919,[M+NH4]+,20.0,test,COC(=O)c1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O +540651,COC(=O)c1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O,478.1919,[M+NH4]+,15.0,test,COC(=O)c1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O +540652,COC(=O)c1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O,478.1919,[M+NH4]+,60.0,test,COC(=O)c1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O +540653,COC(=O)c1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O,478.1919,[M+NH4]+,20.0,test,COC(=O)c1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O +540654,COc1ccc(C(C)=O)c(O[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c1,505.15628,[M+FA]-,20.0,test,COc1ccc(C(C)=O)c(O[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c1 +540655,COc1ccc(C(C)=O)c(O[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c1,505.15628,[M+FA]-,20.0,test,COc1ccc(C(C)=O)c(O[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c1 +540656,COc1ccc(C(C)=O)c(O[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c1,505.15628,[M+FA]-,60.0,test,COc1ccc(C(C)=O)c(O[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c1 +540657,COc1ccc(C(C)=O)c(O[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c1,505.15628,[M+FA]-,15.0,test,COc1ccc(C(C)=O)c(O[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c1 +540658,COc1ccc(C(C)=O)c(O[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c1,505.15628,[M+FA]-,20.0,test,COc1ccc(C(C)=O)c(O[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c1 +540659,COc1ccc(C(C)=O)c(OC2OC(COC3OCC(O)(CO)C3O)C(O)C(O)C2O)c1,459.1508,[M-H]-,20.0,test,COc1ccc(C(C)=O)c(OC2OC(COC3OCC(O)(CO)C3O)C(O)C(O)C2O)c1 +540660,COc1ccc(C(C)=O)c(OC2OC(COC3OCC(O)(CO)C3O)C(O)C(O)C2O)c1,459.1508,[M-H]-,20.0,test,COc1ccc(C(C)=O)c(OC2OC(COC3OCC(O)(CO)C3O)C(O)C(O)C2O)c1 +540661,COc1ccc(C(C)=O)c(OC2OC(COC3OCC(O)(CO)C3O)C(O)C(O)C2O)c1,459.1508,[M-H]-,60.0,test,COc1ccc(C(C)=O)c(OC2OC(COC3OCC(O)(CO)C3O)C(O)C(O)C2O)c1 +540662,COc1ccc(C(C)=O)c(OC2OC(COC3OCC(O)(CO)C3O)C(O)C(O)C2O)c1,459.1508,[M-H]-,15.0,test,COc1ccc(C(C)=O)c(OC2OC(COC3OCC(O)(CO)C3O)C(O)C(O)C2O)c1 +540663,COc1ccc(C(C)=O)c(OC2OC(COC3OCC(O)(CO)C3O)C(O)C(O)C2O)c1,459.1508,[M-H]-,20.0,test,COc1ccc(C(C)=O)c(OC2OC(COC3OCC(O)(CO)C3O)C(O)C(O)C2O)c1 +540664,COc1ccc(C(C)=O)c(OC2OC(COC3OCC(O)(CO)C3O)C(O)C(O)C2O)c1,495.12748,[M+Cl]-,30.0,test,COc1ccc(C(C)=O)c(OC2OC(COC3OCC(O)(CO)C3O)C(O)C(O)C2O)c1 +540665,COc1ccc(C(C)=O)c(OC2OC(COC3OCC(O)(CO)C3O)C(O)C(O)C2O)c1,495.12748,[M+Cl]-,30.0,test,COc1ccc(C(C)=O)c(OC2OC(COC3OCC(O)(CO)C3O)C(O)C(O)C2O)c1 +540666,COc1ccc(C(C)=O)c(OC2OC(COC3OCC(O)(CO)C3O)C(O)C(O)C2O)c1,495.12748,[M+Cl]-,20.0,test,COc1ccc(C(C)=O)c(OC2OC(COC3OCC(O)(CO)C3O)C(O)C(O)C2O)c1 +540667,COc1ccc(C(C)=O)c(OC2OC(COC3OCC(O)(CO)C3O)C(O)C(O)C2O)c1,495.12748,[M+Cl]-,60.0,test,COc1ccc(C(C)=O)c(OC2OC(COC3OCC(O)(CO)C3O)C(O)C(O)C2O)c1 +540668,COc1ccc(C(C)=O)c(OC2OC(COC3OCC(O)(CO)C3O)C(O)C(O)C2O)c1,495.12748,[M+Cl]-,30.0,test,COc1ccc(C(C)=O)c(OC2OC(COC3OCC(O)(CO)C3O)C(O)C(O)C2O)c1 +540669,COc1ccc(C(C)=O)c(OC2OC(COC3OCC(O)(CO)C3O)C(O)C(O)C2O)c1,505.15628,[M+FA]-,20.0,test,COc1ccc(C(C)=O)c(OC2OC(COC3OCC(O)(CO)C3O)C(O)C(O)C2O)c1 +540670,COc1ccc(C(C)=O)c(OC2OC(COC3OCC(O)(CO)C3O)C(O)C(O)C2O)c1,505.15628,[M+FA]-,20.0,test,COc1ccc(C(C)=O)c(OC2OC(COC3OCC(O)(CO)C3O)C(O)C(O)C2O)c1 +540671,COc1ccc(C(C)=O)c(OC2OC(COC3OCC(O)(CO)C3O)C(O)C(O)C2O)c1,505.15628,[M+FA]-,60.0,test,COc1ccc(C(C)=O)c(OC2OC(COC3OCC(O)(CO)C3O)C(O)C(O)C2O)c1 +540672,COc1ccc(C(C)=O)c(OC2OC(COC3OCC(O)(CO)C3O)C(O)C(O)C2O)c1,505.15628,[M+FA]-,15.0,test,COc1ccc(C(C)=O)c(OC2OC(COC3OCC(O)(CO)C3O)C(O)C(O)C2O)c1 +540673,COc1ccc(C(C)=O)c(OC2OC(COC3OCC(O)(CO)C3O)C(O)C(O)C2O)c1,505.15628,[M+FA]-,20.0,test,COc1ccc(C(C)=O)c(OC2OC(COC3OCC(O)(CO)C3O)C(O)C(O)C2O)c1 +540674,COc1ccc(C(C)=O)c(OC2OC(COC3OCC(O)(CO)C3O)C(O)C(O)C2O)c1,505.15628,[M+FA]-,60.0,test,COc1ccc(C(C)=O)c(OC2OC(COC3OCC(O)(CO)C3O)C(O)C(O)C2O)c1 +540675,COc1ccc(C(C)=O)c(OC2OC(COC3OCC(O)(CO)C3O)C(O)C(O)C2O)c1,505.15628,[M+FA]-,20.0,test,COc1ccc(C(C)=O)c(OC2OC(COC3OCC(O)(CO)C3O)C(O)C(O)C2O)c1 +540676,COc1ccc(C(C)=O)c(OC2OC(COC3OCC(O)(CO)C3O)C(O)C(O)C2O)c1,505.15628,[M+FA]-,15.0,test,COc1ccc(C(C)=O)c(OC2OC(COC3OCC(O)(CO)C3O)C(O)C(O)C2O)c1 +540677,COC(=O)c1c(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)cc1,521.15119,[M+FA]-,20.0,test,COC(=O)c1ccc(OC)cc1O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +540678,COC(=O)c1c(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)cc1,521.15119,[M+FA]-,20.0,test,COC(=O)c1ccc(OC)cc1O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +540679,COC(=O)c1c(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)cc1,521.15119,[M+FA]-,60.0,test,COC(=O)c1ccc(OC)cc1O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +540680,COC(=O)c1c(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)cc1,521.15119,[M+FA]-,15.0,test,COC(=O)c1ccc(OC)cc1O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +540681,COC(=O)c1c(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)cc1,521.15119,[M+FA]-,20.0,test,COC(=O)c1ccc(OC)cc1O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +540682,COC(=O)c1c(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)cc1,521.15119,[M+FA]-,60.0,test,COC(=O)c1ccc(OC)cc1O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +540683,COC(=O)c1c(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)cc1,521.15119,[M+FA]-,15.0,test,COC(=O)c1ccc(OC)cc1O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +540684,COC(=O)c1c(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)cc1,521.15119,[M+FA]-,20.0,test,COC(=O)c1ccc(OC)cc1O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +540685,COC(=O)c1c(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)cc1,521.15119,[M+FA]-,15.0,test,COC(=O)c1ccc(OC)cc1O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +540686,COC(=O)c1c(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)cc1,521.15119,[M+FA]-,15.0,test,COC(=O)c1ccc(OC)cc1O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +540687,COC(=O)c1c(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)cc1,521.15119,[M+FA]-,20.0,test,COC(=O)c1ccc(OC)cc1O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +540688,COC(=O)c1c(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)cc1,521.15119,[M+FA]-,60.0,test,COC(=O)c1ccc(OC)cc1O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +540689,COC(=O)c1c(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)cc1,521.15119,[M+FA]-,15.0,test,COC(=O)c1ccc(OC)cc1O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +540690,COC(=O)c1c(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)cc1,494.18681,[M+NH4]+,20.0,test,COC(=O)c1ccc(OC)cc1O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +540691,COC(=O)c1c(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)cc1,494.18681,[M+NH4]+,20.0,test,COC(=O)c1ccc(OC)cc1O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +540692,COC(=O)c1c(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)cc1,494.18681,[M+NH4]+,60.0,test,COC(=O)c1ccc(OC)cc1O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +540693,COC(=O)c1c(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)cc1,494.18681,[M+NH4]+,15.0,test,COC(=O)c1ccc(OC)cc1O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +540694,COC(=O)c1c(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)cc1,494.18681,[M+NH4]+,20.0,test,COC(=O)c1ccc(OC)cc1O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +540695,COC(=O)c1c(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)cc1,494.18681,[M+NH4]+,60.0,test,COC(=O)c1ccc(OC)cc1O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +540696,COC(=O)c1c(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)cc1,494.18681,[M+NH4]+,15.0,test,COC(=O)c1ccc(OC)cc1O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +540697,COC(=O)c1c(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)cc1,494.18681,[M+NH4]+,20.0,test,COC(=O)c1ccc(OC)cc1O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +540698,COC(=O)c1c(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)cc1,494.18681,[M+NH4]+,20.0,test,COC(=O)c1ccc(OC)cc1O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +540699,COC(=O)c1c(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)cc1,494.18681,[M+NH4]+,20.0,test,COC(=O)c1ccc(OC)cc1O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +540700,COC(=O)c1c(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)cc1,494.18681,[M+NH4]+,60.0,test,COC(=O)c1ccc(OC)cc1O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +540701,COC(=O)c1c(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)cc1,494.18681,[M+NH4]+,15.0,test,COC(=O)c1ccc(OC)cc1O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +540702,COC(=O)c1c(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)cc1,494.18681,[M+NH4]+,20.0,test,COC(=O)c1ccc(OC)cc1O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +540703,COc1c(O)ccc(C(=O)OC[C@H]2O[C@H](O[C@@]3(CO)O[C@@H](CO)[C@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)c1,537.14611,[M+FA]-,20.0,test,COc1cc(C(=O)OC[C@H]2O[C@H](O[C@@]3(CO)O[C@@H](CO)[C@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O +540704,COc1c(O)ccc(C(=O)OC[C@H]2O[C@H](O[C@@]3(CO)O[C@@H](CO)[C@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)c1,537.14611,[M+FA]-,20.0,test,COc1cc(C(=O)OC[C@H]2O[C@H](O[C@@]3(CO)O[C@@H](CO)[C@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O +540705,COc1c(O)ccc(C(=O)OC[C@H]2O[C@H](O[C@@]3(CO)O[C@@H](CO)[C@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)c1,537.14611,[M+FA]-,60.0,test,COc1cc(C(=O)OC[C@H]2O[C@H](O[C@@]3(CO)O[C@@H](CO)[C@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O +540706,COc1c(O)ccc(C(=O)OC[C@H]2O[C@H](O[C@@]3(CO)O[C@@H](CO)[C@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)c1,537.14611,[M+FA]-,15.0,test,COc1cc(C(=O)OC[C@H]2O[C@H](O[C@@]3(CO)O[C@@H](CO)[C@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O +540707,COc1c(O)ccc(C(=O)OC[C@H]2O[C@H](O[C@@]3(CO)O[C@@H](CO)[C@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)c1,537.14611,[M+FA]-,20.0,test,COc1cc(C(=O)OC[C@H]2O[C@H](O[C@@]3(CO)O[C@@H](CO)[C@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O +540708,COc1c(O)ccc(C(=O)OC[C@H]2O[C@H](O[C@@]3(CO)O[C@@H](CO)[C@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)c1,510.18173,[M+NH4]+,20.0,test,COc1cc(C(=O)OC[C@H]2O[C@H](O[C@@]3(CO)O[C@@H](CO)[C@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O +540709,COc1c(O)ccc(C(=O)OC[C@H]2O[C@H](O[C@@]3(CO)O[C@@H](CO)[C@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)c1,510.18173,[M+NH4]+,20.0,test,COc1cc(C(=O)OC[C@H]2O[C@H](O[C@@]3(CO)O[C@@H](CO)[C@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O +540710,COc1c(O)ccc(C(=O)OC[C@H]2O[C@H](O[C@@]3(CO)O[C@@H](CO)[C@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)c1,510.18173,[M+NH4]+,60.0,test,COc1cc(C(=O)OC[C@H]2O[C@H](O[C@@]3(CO)O[C@@H](CO)[C@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O +540711,COc1c(O)ccc(C(=O)OC[C@H]2O[C@H](O[C@@]3(CO)O[C@@H](CO)[C@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)c1,510.18173,[M+NH4]+,15.0,test,COc1cc(C(=O)OC[C@H]2O[C@H](O[C@@]3(CO)O[C@@H](CO)[C@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O +540712,COc1c(O)ccc(C(=O)OC[C@H]2O[C@H](O[C@@]3(CO)O[C@@H](CO)[C@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)c1,510.18173,[M+NH4]+,20.0,test,COc1cc(C(=O)OC[C@H]2O[C@H](O[C@@]3(CO)O[C@@H](CO)[C@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O +540713,CC(C)C1=CC2=CCC3[C@](C)(CCC[C@@]3(C)C(=O)O)C2CC1=O,315.19657,[M-H]-,20.0,test,CC(C)C1=CC2=CCC3[C@](C)(CCC[C@@]3(C)C(=O)O)C2CC1=O +540714,CC(C)C1=CC2=CCC3[C@](C)(CCC[C@@]3(C)C(=O)O)C2CC1=O,315.19657,[M-H]-,20.0,test,CC(C)C1=CC2=CCC3[C@](C)(CCC[C@@]3(C)C(=O)O)C2CC1=O +540715,CC(C)C1=CC2=CCC3[C@](C)(CCC[C@@]3(C)C(=O)O)C2CC1=O,315.19657,[M-H]-,20.0,test,CC(C)C1=CC2=CCC3[C@](C)(CCC[C@@]3(C)C(=O)O)C2CC1=O +540716,CC(C)C1=CC2=CCC3[C@](C)(CCC[C@@]3(C)C(=O)O)C2CC1=O,315.19657,[M-H]-,45.0,test,CC(C)C1=CC2=CCC3[C@](C)(CCC[C@@]3(C)C(=O)O)C2CC1=O +540717,C=CC1(C)CC2CCC3C(C)(C(=O)O)CCCC3(C)C2=CC1=O,315.19657,[M-H]-,20.0,test,C=CC1(C)CC2CCC3C(C)(C(=O)O)CCCC3(C)C2=CC1=O +540718,C=CC1(C)CC2CCC3C(C)(C(=O)O)CCCC3(C)C2=CC1=O,315.19657,[M-H]-,20.0,test,C=CC1(C)CC2CCC3C(C)(C(=O)O)CCCC3(C)C2=CC1=O +540719,C=CC1(C)CC2CCC3C(C)(C(=O)O)CCCC3(C)C2=CC1=O,315.19657,[M-H]-,60.0,test,C=CC1(C)CC2CCC3C(C)(C(=O)O)CCCC3(C)C2=CC1=O +540720,C=CC1(C)CC2CCC3C(C)(C(=O)O)CCCC3(C)C2=CC1=O,315.19657,[M-H]-,20.0,test,C=CC1(C)CC2CCC3C(C)(C(=O)O)CCCC3(C)C2=CC1=O +540721,C=CC1(C)CC2CCC3C(C)(C(=O)O)CCCC3(C)C2=CC1=O,315.19657,[M-H]-,45.0,test,C=CC1(C)CC2CCC3C(C)(C(=O)O)CCCC3(C)C2=CC1=O +540722,C=C1C2=CC(O)C(C)C1(C)CC/C(C)=C/CCC1(C)OC1C2=O,299.20056,[M+H-H2O]+,20.0,test,C=C1C2=CC(O)C(C)C1(C)CC/C(C)=C/CCC1(C)OC1C2=O +540723,C=C1C2=CC(O)C(C)C1(C)CC/C(C)=C/CCC1(C)OC1C2=O,299.20056,[M+H-H2O]+,20.0,test,C=C1C2=CC(O)C(C)C1(C)CC/C(C)=C/CCC1(C)OC1C2=O +540724,C=C1C2=CC(O)C(C)C1(C)CC/C(C)=C/CCC1(C)OC1C2=O,299.20056,[M+H-H2O]+,60.0,test,C=C1C2=CC(O)C(C)C1(C)CC/C(C)=C/CCC1(C)OC1C2=O +540725,C=C1C2=CC(O)C(C)C1(C)CC/C(C)=C/CCC1(C)OC1C2=O,299.20056,[M+H-H2O]+,30.0,test,C=C1C2=CC(O)C(C)C1(C)CC/C(C)=C/CCC1(C)OC1C2=O +540726,C=C1C2=CC(O)C(C)C1(C)CC/C(C)=C/CCC1(C)OC1C2=O,299.20056,[M+H-H2O]+,20.0,test,C=C1C2=CC(O)C(C)C1(C)CC/C(C)=C/CCC1(C)OC1C2=O +540727,C=C1C2=CC(O)C(C)C1(C)CC/C(C)=C/CCC1(C)OC1C2=O,339.19306,[M+Na]+,20.0,test,C=C1C2=CC(O)C(C)C1(C)CC/C(C)=C/CCC1(C)OC1C2=O +540728,C=C1C2=CC(O)C(C)C1(C)CC/C(C)=C/CCC1(C)OC1C2=O,339.19306,[M+Na]+,20.0,test,C=C1C2=CC(O)C(C)C1(C)CC/C(C)=C/CCC1(C)OC1C2=O +540729,C=C1C2=CC(O)C(C)C1(C)CC/C(C)=C/CCC1(C)OC1C2=O,339.19306,[M+Na]+,45.0,test,C=C1C2=CC(O)C(C)C1(C)CC/C(C)=C/CCC1(C)OC1C2=O +540730,C=C1[C@H](O)C[C@H]2[C@@H](/C=C(/C)C(=O)[C@@]3(O)C[C@H](C)[C@H](O)[C@@H]3[C@H]1O)C2(C)C,349.20205,[M-H]-,20.0,test,C=C1[C@H](O)C[C@H]2[C@@H](/C=C(/C)C(=O)[C@@]3(O)C[C@H](C)[C@H](O)[C@@H]3[C@H]1O)C2(C)C +540731,C=C1[C@H](O)C[C@H]2[C@@H](/C=C(/C)C(=O)[C@@]3(O)C[C@H](C)[C@H](O)[C@@H]3[C@H]1O)C2(C)C,349.20205,[M-H]-,20.0,test,C=C1[C@H](O)C[C@H]2[C@@H](/C=C(/C)C(=O)[C@@]3(O)C[C@H](C)[C@H](O)[C@@H]3[C@H]1O)C2(C)C +540732,C=C1[C@H](O)C[C@H]2[C@@H](/C=C(/C)C(=O)[C@@]3(O)C[C@H](C)[C@H](O)[C@@H]3[C@H]1O)C2(C)C,349.20205,[M-H]-,60.0,test,C=C1[C@H](O)C[C@H]2[C@@H](/C=C(/C)C(=O)[C@@]3(O)C[C@H](C)[C@H](O)[C@@H]3[C@H]1O)C2(C)C +540733,C=C1[C@H](O)C[C@H]2[C@@H](/C=C(/C)C(=O)[C@@]3(O)C[C@H](C)[C@H](O)[C@@H]3[C@H]1O)C2(C)C,349.20205,[M-H]-,30.0,test,C=C1[C@H](O)C[C@H]2[C@@H](/C=C(/C)C(=O)[C@@]3(O)C[C@H](C)[C@H](O)[C@@H]3[C@H]1O)C2(C)C +540734,C=C1[C@H](O)C[C@H]2[C@@H](/C=C(/C)C(=O)[C@@]3(O)C[C@H](C)[C@H](O)[C@@H]3[C@H]1O)C2(C)C,349.20205,[M-H]-,20.0,test,C=C1[C@H](O)C[C@H]2[C@@H](/C=C(/C)C(=O)[C@@]3(O)C[C@H](C)[C@H](O)[C@@H]3[C@H]1O)C2(C)C +540735,C=C1[C@H](O)C[C@H]2[C@@H](/C=C(/C)C(=O)[C@@]3(O)C[C@H](C)[C@H](O)[C@@H]3[C@H]1O)C2(C)C,385.17872,[M+Cl]-,20.0,test,C=C1[C@H](O)C[C@H]2[C@@H](/C=C(/C)C(=O)[C@@]3(O)C[C@H](C)[C@H](O)[C@@H]3[C@H]1O)C2(C)C +540736,C=C1[C@H](O)C[C@H]2[C@@H](/C=C(/C)C(=O)[C@@]3(O)C[C@H](C)[C@H](O)[C@@H]3[C@H]1O)C2(C)C,385.17872,[M+Cl]-,20.0,test,C=C1[C@H](O)C[C@H]2[C@@H](/C=C(/C)C(=O)[C@@]3(O)C[C@H](C)[C@H](O)[C@@H]3[C@H]1O)C2(C)C +540737,C=C1[C@H](O)C[C@H]2[C@@H](/C=C(/C)C(=O)[C@@]3(O)C[C@H](C)[C@H](O)[C@@H]3[C@H]1O)C2(C)C,385.17872,[M+Cl]-,15.0,test,C=C1[C@H](O)C[C@H]2[C@@H](/C=C(/C)C(=O)[C@@]3(O)C[C@H](C)[C@H](O)[C@@H]3[C@H]1O)C2(C)C +540738,C=C1[C@H](O)C[C@H]2[C@@H](/C=C(/C)C(=O)[C@@]3(O)C[C@H](C)[C@H](O)[C@@H]3[C@H]1O)C2(C)C,385.17872,[M+Cl]-,20.0,test,C=C1[C@H](O)C[C@H]2[C@@H](/C=C(/C)C(=O)[C@@]3(O)C[C@H](C)[C@H](O)[C@@H]3[C@H]1O)C2(C)C +540739,C=C1[C@H](O)C[C@H]2[C@@H](/C=C(/C)C(=O)[C@@]3(O)C[C@H](C)[C@H](O)[C@@H]3[C@H]1O)C2(C)C,395.20753,[M+FA]-,20.0,test,C=C1[C@H](O)C[C@H]2[C@@H](/C=C(/C)C(=O)[C@@]3(O)C[C@H](C)[C@H](O)[C@@H]3[C@H]1O)C2(C)C +540740,C=C1[C@H](O)C[C@H]2[C@@H](/C=C(/C)C(=O)[C@@]3(O)C[C@H](C)[C@H](O)[C@@H]3[C@H]1O)C2(C)C,395.20753,[M+FA]-,20.0,test,C=C1[C@H](O)C[C@H]2[C@@H](/C=C(/C)C(=O)[C@@]3(O)C[C@H](C)[C@H](O)[C@@H]3[C@H]1O)C2(C)C +540741,C=C1[C@H](O)C[C@H]2[C@@H](/C=C(/C)C(=O)[C@@]3(O)C[C@H](C)[C@H](O)[C@@H]3[C@H]1O)C2(C)C,395.20753,[M+FA]-,60.0,test,C=C1[C@H](O)C[C@H]2[C@@H](/C=C(/C)C(=O)[C@@]3(O)C[C@H](C)[C@H](O)[C@@H]3[C@H]1O)C2(C)C +540742,C=C1[C@H](O)C[C@H]2[C@@H](/C=C(/C)C(=O)[C@@]3(O)C[C@H](C)[C@H](O)[C@@H]3[C@H]1O)C2(C)C,395.20753,[M+FA]-,15.0,test,C=C1[C@H](O)C[C@H]2[C@@H](/C=C(/C)C(=O)[C@@]3(O)C[C@H](C)[C@H](O)[C@@H]3[C@H]1O)C2(C)C +540743,C=C1[C@H](O)C[C@H]2[C@@H](/C=C(/C)C(=O)[C@@]3(O)C[C@H](C)[C@H](O)[C@@H]3[C@H]1O)C2(C)C,395.20753,[M+FA]-,20.0,test,C=C1[C@H](O)C[C@H]2[C@@H](/C=C(/C)C(=O)[C@@]3(O)C[C@H](C)[C@H](O)[C@@H]3[C@H]1O)C2(C)C +540744,C=C1C(=O)[C@@]23[C@H](O)C[C@@H]4C(C)(C)CC[C@H](O)[C@@]4(CO)[C@@H]2CC[C@@H]1[C@H]3O,385.17872,[M+Cl]-,20.0,test,C=C1C(=O)[C@@]23[C@H](O)C[C@@H]4C(C)(C)CC[C@H](O)[C@@]4(CO)[C@@H]2CC[C@@H]1[C@H]3O +540745,C=C1C(=O)[C@@]23[C@H](O)C[C@@H]4C(C)(C)CC[C@H](O)[C@@]4(CO)[C@@H]2CC[C@@H]1[C@H]3O,385.17872,[M+Cl]-,20.0,test,C=C1C(=O)[C@@]23[C@H](O)C[C@@H]4C(C)(C)CC[C@H](O)[C@@]4(CO)[C@@H]2CC[C@@H]1[C@H]3O +540746,C=C1C(=O)[C@@]23[C@H](O)C[C@@H]4C(C)(C)CC[C@H](O)[C@@]4(CO)[C@@H]2CC[C@@H]1[C@H]3O,385.17872,[M+Cl]-,60.0,test,C=C1C(=O)[C@@]23[C@H](O)C[C@@H]4C(C)(C)CC[C@H](O)[C@@]4(CO)[C@@H]2CC[C@@H]1[C@H]3O +540747,C=C1C(=O)[C@@]23[C@H](O)C[C@@H]4C(C)(C)CC[C@H](O)[C@@]4(CO)[C@@H]2CC[C@@H]1[C@H]3O,385.17872,[M+Cl]-,30.0,test,C=C1C(=O)[C@@]23[C@H](O)C[C@@H]4C(C)(C)CC[C@H](O)[C@@]4(CO)[C@@H]2CC[C@@H]1[C@H]3O +540748,C=C1C(=O)[C@@]23[C@H](O)C[C@@H]4C(C)(C)CC[C@H](O)[C@@]4(CO)[C@@H]2CC[C@@H]1[C@H]3O,385.17872,[M+Cl]-,20.0,test,C=C1C(=O)[C@@]23[C@H](O)C[C@@H]4C(C)(C)CC[C@H](O)[C@@]4(CO)[C@@H]2CC[C@@H]1[C@H]3O +540749,C=C1C(=O)[C@@]23[C@H](O)C[C@@H]4C(C)(C)CC[C@H](O)[C@@]4(CO)[C@@H]2CC[C@@H]1[C@H]3O,395.20753,[M+FA]-,30.0,test,C=C1C(=O)[C@@]23[C@H](O)C[C@@H]4C(C)(C)CC[C@H](O)[C@@]4(CO)[C@@H]2CC[C@@H]1[C@H]3O +540750,C=C1C(=O)[C@@]23[C@H](O)C[C@@H]4C(C)(C)CC[C@H](O)[C@@]4(CO)[C@@H]2CC[C@@H]1[C@H]3O,395.20753,[M+FA]-,30.0,test,C=C1C(=O)[C@@]23[C@H](O)C[C@@H]4C(C)(C)CC[C@H](O)[C@@]4(CO)[C@@H]2CC[C@@H]1[C@H]3O +540751,C=C1C(=O)[C@@]23[C@H](O)C[C@@H]4C(C)(C)CC[C@H](O)[C@@]4(CO)[C@@H]2CC[C@@H]1[C@H]3O,395.20753,[M+FA]-,20.0,test,C=C1C(=O)[C@@]23[C@H](O)C[C@@H]4C(C)(C)CC[C@H](O)[C@@]4(CO)[C@@H]2CC[C@@H]1[C@H]3O +540752,C=C1C(=O)[C@@]23[C@H](O)C[C@@H]4C(C)(C)CC[C@H](O)[C@@]4(CO)[C@@H]2CC[C@@H]1[C@H]3O,395.20753,[M+FA]-,60.0,test,C=C1C(=O)[C@@]23[C@H](O)C[C@@H]4C(C)(C)CC[C@H](O)[C@@]4(CO)[C@@H]2CC[C@@H]1[C@H]3O +540753,C=C1C(=O)[C@@]23[C@H](O)C[C@@H]4C(C)(C)CC[C@H](O)[C@@]4(CO)[C@@H]2CC[C@@H]1[C@H]3O,395.20753,[M+FA]-,30.0,test,C=C1C(=O)[C@@]23[C@H](O)C[C@@H]4C(C)(C)CC[C@H](O)[C@@]4(CO)[C@@H]2CC[C@@H]1[C@H]3O +540754,C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@H]1O,385.17872,[M+Cl]-,20.0,test,C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@H]1O +540755,C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@H]1O,385.17872,[M+Cl]-,20.0,test,C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@H]1O +540756,C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@H]1O,385.17872,[M+Cl]-,60.0,test,C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@H]1O +540757,C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@H]1O,385.17872,[M+Cl]-,15.0,test,C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@H]1O +540758,C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@H]1O,385.17872,[M+Cl]-,20.0,test,C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@H]1O +540759,C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@H]1O,395.20753,[M+FA]-,20.0,test,C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@H]1O +540760,C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@H]1O,395.20753,[M+FA]-,20.0,test,C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@H]1O +540761,C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@H]1O,395.20753,[M+FA]-,60.0,test,C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@H]1O +540762,C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@H]1O,395.20753,[M+FA]-,15.0,test,C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@H]1O +540763,C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@H]1O,395.20753,[M+FA]-,20.0,test,C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@H]1O +540764,C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@H]1O,395.20753,[M+FA]-,60.0,test,C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@H]1O +540765,C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@H]1O,395.20753,[M+FA]-,15.0,test,C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@H]1O +540766,C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@H]1O,395.20753,[M+FA]-,20.0,test,C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@H]1O +540767,C=C1C(=O)[C@@]23[C@H](O)C[C@@H]4C(C)(C)CC[C@H](O)[C@@]4(CO)[C@@H]2CC[C@@H]1[C@H]3O,315.19548,[M+H-2H2O]+,20.0,test,C=C1C(=O)[C@@]23[C@H](O)C[C@@H]4C(C)(C)CC[C@H](O)[C@@]4(CO)[C@@H]2CC[C@@H]1[C@H]3O +540768,C=C1C(=O)[C@@]23[C@H](O)C[C@@H]4C(C)(C)CC[C@H](O)[C@@]4(CO)[C@@H]2CC[C@@H]1[C@H]3O,315.19548,[M+H-2H2O]+,20.0,test,C=C1C(=O)[C@@]23[C@H](O)C[C@@H]4C(C)(C)CC[C@H](O)[C@@]4(CO)[C@@H]2CC[C@@H]1[C@H]3O +540769,C=C1C(=O)[C@@]23[C@H](O)C[C@@H]4C(C)(C)CC[C@H](O)[C@@]4(CO)[C@@H]2CC[C@@H]1[C@H]3O,315.19548,[M+H-2H2O]+,60.0,test,C=C1C(=O)[C@@]23[C@H](O)C[C@@H]4C(C)(C)CC[C@H](O)[C@@]4(CO)[C@@H]2CC[C@@H]1[C@H]3O +540770,C=C1C(=O)[C@@]23[C@H](O)C[C@@H]4C(C)(C)CC[C@H](O)[C@@]4(CO)[C@@H]2CC[C@@H]1[C@H]3O,315.19548,[M+H-2H2O]+,30.0,test,C=C1C(=O)[C@@]23[C@H](O)C[C@@H]4C(C)(C)CC[C@H](O)[C@@]4(CO)[C@@H]2CC[C@@H]1[C@H]3O +540771,C=C1C(=O)[C@@]23[C@H](O)C[C@@H]4C(C)(C)CC[C@H](O)[C@@]4(CO)[C@@H]2CC[C@@H]1[C@H]3O,315.19548,[M+H-2H2O]+,20.0,test,C=C1C(=O)[C@@]23[C@H](O)C[C@@H]4C(C)(C)CC[C@H](O)[C@@]4(CO)[C@@H]2CC[C@@H]1[C@H]3O +540772,C=C1C(=O)[C@@]23[C@H](O)C[C@@H]4C(C)(C)CC[C@H](O)[C@@]4(CO)[C@@H]2CC[C@@H]1[C@H]3O,333.20604,[M+H-H2O]+,20.0,test,C=C1C(=O)[C@@]23[C@H](O)C[C@@H]4C(C)(C)CC[C@H](O)[C@@]4(CO)[C@@H]2CC[C@@H]1[C@H]3O +540773,C=C1C(=O)[C@@]23[C@H](O)C[C@@H]4C(C)(C)CC[C@H](O)[C@@]4(CO)[C@@H]2CC[C@@H]1[C@H]3O,333.20604,[M+H-H2O]+,20.0,test,C=C1C(=O)[C@@]23[C@H](O)C[C@@H]4C(C)(C)CC[C@H](O)[C@@]4(CO)[C@@H]2CC[C@@H]1[C@H]3O +540774,C=C1C(=O)[C@@]23[C@H](O)C[C@@H]4C(C)(C)CC[C@H](O)[C@@]4(CO)[C@@H]2CC[C@@H]1[C@H]3O,333.20604,[M+H-H2O]+,60.0,test,C=C1C(=O)[C@@]23[C@H](O)C[C@@H]4C(C)(C)CC[C@H](O)[C@@]4(CO)[C@@H]2CC[C@@H]1[C@H]3O +540775,C=C1C(=O)[C@@]23[C@H](O)C[C@@H]4C(C)(C)CC[C@H](O)[C@@]4(CO)[C@@H]2CC[C@@H]1[C@H]3O,333.20604,[M+H-H2O]+,20.0,test,C=C1C(=O)[C@@]23[C@H](O)C[C@@H]4C(C)(C)CC[C@H](O)[C@@]4(CO)[C@@H]2CC[C@@H]1[C@H]3O +540776,C=C1C(=O)[C@@]23[C@H](O)C[C@@H]4C(C)(C)CC[C@H](O)[C@@]4(CO)[C@@H]2CC[C@@H]1[C@H]3O,333.20604,[M+H-H2O]+,45.0,test,C=C1C(=O)[C@@]23[C@H](O)C[C@@H]4C(C)(C)CC[C@H](O)[C@@]4(CO)[C@@H]2CC[C@@H]1[C@H]3O +540777,C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@H]1O,385.17872,[M+Cl]-,20.0,test,C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@H]1O +540778,C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@H]1O,385.17872,[M+Cl]-,20.0,test,C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@H]1O +540779,C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@H]1O,395.20753,[M+FA]-,20.0,test,C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@H]1O +540780,C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@H]1O,395.20753,[M+FA]-,20.0,test,C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@H]1O +540781,C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@H]1O,395.20753,[M+FA]-,60.0,test,C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@H]1O +540782,C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@H]1O,395.20753,[M+FA]-,15.0,test,C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@H]1O +540783,C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@H]1O,395.20753,[M+FA]-,20.0,test,C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@H]1O +540784,C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@H]1O,395.20753,[M+FA]-,60.0,test,C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@H]1O +540785,C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@H]1O,395.20753,[M+FA]-,15.0,test,C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@H]1O +540786,C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@H]1O,395.20753,[M+FA]-,20.0,test,C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@H]1O +540787,CC/C=C\CC1C(=O)C=CC1(CCCCCCCC(=O)O)OC(C)=O,349.20205,[M-H]-,20.0,test,CC/C=C\CC1C(=O)C=CC1(CCCCCCCC(=O)O)OC(C)=O +540788,CC/C=C\CC1C(=O)C=CC1(CCCCCCCC(=O)O)OC(C)=O,349.20205,[M-H]-,20.0,test,CC/C=C\CC1C(=O)C=CC1(CCCCCCCC(=O)O)OC(C)=O +540789,CC/C=C\CC1C(=O)C=CC1(CCCCCCCC(=O)O)OC(C)=O,349.20205,[M-H]-,60.0,test,CC/C=C\CC1C(=O)C=CC1(CCCCCCCC(=O)O)OC(C)=O +540790,CC/C=C\CC1C(=O)C=CC1(CCCCCCCC(=O)O)OC(C)=O,349.20205,[M-H]-,30.0,test,CC/C=C\CC1C(=O)C=CC1(CCCCCCCC(=O)O)OC(C)=O +540791,CC/C=C\CC1C(=O)C=CC1(CCCCCCCC(=O)O)OC(C)=O,349.20205,[M-H]-,20.0,test,CC/C=C\CC1C(=O)C=CC1(CCCCCCCC(=O)O)OC(C)=O +540792,CC(CCC1(C)C(C)CCC2(C)C(C(=O)O)=CC(=O)CC21)CC(=O)O,349.20205,[M-H]-,20.0,test,CC(CCC1(C)C(C)CCC2(C)C(C(=O)O)=CC(=O)CC21)CC(=O)O +540793,CC(CCC1(C)C(C)CCC2(C)C(C(=O)O)=CC(=O)CC21)CC(=O)O,349.20205,[M-H]-,20.0,test,CC(CCC1(C)C(C)CCC2(C)C(C(=O)O)=CC(=O)CC21)CC(=O)O +540794,CC(CCC1(C)C(C)CCC2(C)C(C(=O)O)=CC(=O)CC21)CC(=O)O,349.20205,[M-H]-,60.0,test,CC(CCC1(C)C(C)CCC2(C)C(C(=O)O)=CC(=O)CC21)CC(=O)O +540795,CC(CCC1(C)C(C)CCC2(C)C(C(=O)O)=CC(=O)CC21)CC(=O)O,349.20205,[M-H]-,30.0,test,CC(CCC1(C)C(C)CCC2(C)C(C(=O)O)=CC(=O)CC21)CC(=O)O +540796,CC(CCC1(C)C(C)CCC2(C)C(C(=O)O)=CC(=O)CC21)CC(=O)O,349.20205,[M-H]-,20.0,test,CC(CCC1(C)C(C)CCC2(C)C(C(=O)O)=CC(=O)CC21)CC(=O)O +540797,CC(CCC1(C)C(C)CCC2(C)C(C(=O)O)=CC(=O)CC21)CC(=O)O,349.20205,[M-H]-,60.0,test,CC(CCC1(C)C(C)CCC2(C)C(C(=O)O)=CC(=O)CC21)CC(=O)O +540798,CC(CCC1(C)C(C)CCC2(C)C(C(=O)O)=CC(=O)CC21)CC(=O)O,349.20205,[M-H]-,30.0,test,CC(CCC1(C)C(C)CCC2(C)C(C(=O)O)=CC(=O)CC21)CC(=O)O +540799,CC(CCC1(C)C(C)CCC2(C)C(C(=O)O)=CC(=O)CC21)CC(=O)O,349.20205,[M-H]-,20.0,test,CC(CCC1(C)C(C)CCC2(C)C(C(=O)O)=CC(=O)CC21)CC(=O)O +540800,C=C1CCC2C(C)(C(=O)O)CC(O)CC2(C)C1CC/C(C)=C/C(=O)O,349.20205,[M-H]-,20.0,test,C=C1CCC2C(C)(C(=O)O)CC(O)CC2(C)C1CC/C(C)=C/C(=O)O +540801,C=C1CCC2C(C)(C(=O)O)CC(O)CC2(C)C1CC/C(C)=C/C(=O)O,349.20205,[M-H]-,20.0,test,C=C1CCC2C(C)(C(=O)O)CC(O)CC2(C)C1CC/C(C)=C/C(=O)O +540802,C=C1CCC2C(C)(C(=O)O)CC(O)CC2(C)C1CC/C(C)=C/C(=O)O,349.20205,[M-H]-,20.0,test,C=C1CCC2C(C)(C(=O)O)CC(O)CC2(C)C1CC/C(C)=C/C(=O)O +540803,C=C1CCC2C(C)(C(=O)O)CC(O)CC2(C)C1CC/C(C)=C/C(=O)O,395.20753,[M+FA]-,20.0,test,C=C1CCC2C(C)(C(=O)O)CC(O)CC2(C)C1CC/C(C)=C/C(=O)O +540804,C=C1CCC2C(C)(C(=O)O)CC(O)CC2(C)C1CC/C(C)=C/C(=O)O,395.20753,[M+FA]-,20.0,test,C=C1CCC2C(C)(C(=O)O)CC(O)CC2(C)C1CC/C(C)=C/C(=O)O +540805,C=C1CCC2C(C)(C(=O)O)CC(O)CC2(C)C1CC/C(C)=C/C(=O)O,395.20753,[M+FA]-,20.0,test,C=C1CCC2C(C)(C(=O)O)CC(O)CC2(C)C1CC/C(C)=C/C(=O)O +540806,C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@@H]1O,395.20753,[M+FA]-,20.0,test,C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@@H]1O +540807,C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@@H]1O,395.20753,[M+FA]-,20.0,test,C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@@H]1O +540808,C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@@H]1O,395.20753,[M+FA]-,60.0,test,C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@@H]1O +540809,C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@@H]1O,395.20753,[M+FA]-,15.0,test,C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@@H]1O +540810,C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@@H]1O,395.20753,[M+FA]-,20.0,test,C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@@H]1O +540811,C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@@H]1O,395.20753,[M+FA]-,60.0,test,C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@@H]1O +540812,C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@@H]1O,395.20753,[M+FA]-,15.0,test,C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@@H]1O +540813,C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@@H]1O,395.20753,[M+FA]-,20.0,test,C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@@H]1O +540814,C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1CC(O)C1=CCOC1=O,349.20205,[M-H]-,20.0,test,C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1CC(O)C1=CCOC1=O +540815,C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1CC(O)C1=CCOC1=O,349.20205,[M-H]-,20.0,test,C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1CC(O)C1=CCOC1=O +540816,C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1CC(O)C1=CCOC1=O,349.20205,[M-H]-,60.0,test,C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1CC(O)C1=CCOC1=O +540817,C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1CC(O)C1=CCOC1=O,349.20205,[M-H]-,30.0,test,C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1CC(O)C1=CCOC1=O +540818,C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1CC(O)C1=CCOC1=O,349.20205,[M-H]-,20.0,test,C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1CC(O)C1=CCOC1=O +540819,C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1CC(O)C1=CCOC1=O,395.20753,[M+FA]-,20.0,test,C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1CC(O)C1=CCOC1=O +540820,C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1CC(O)C1=CCOC1=O,395.20753,[M+FA]-,20.0,test,C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1CC(O)C1=CCOC1=O +540821,C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1CC(O)C1=CCOC1=O,395.20753,[M+FA]-,60.0,test,C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1CC(O)C1=CCOC1=O +540822,C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1CC(O)C1=CCOC1=O,395.20753,[M+FA]-,15.0,test,C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1CC(O)C1=CCOC1=O +540823,C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1CC(O)C1=CCOC1=O,395.20753,[M+FA]-,20.0,test,C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1CC(O)C1=CCOC1=O +540824,CC1C2=CC(=O)OC2(O)CC2C1C(O)CC1C(C)(CO)CCCC21C,349.20205,[M-H]-,20.0,test,CC1C2=CC(=O)OC2(O)CC2C1C(O)CC1C(C)(CO)CCCC21C +540825,CC1C2=CC(=O)OC2(O)CC2C1C(O)CC1C(C)(CO)CCCC21C,349.20205,[M-H]-,20.0,test,CC1C2=CC(=O)OC2(O)CC2C1C(O)CC1C(C)(CO)CCCC21C +540826,CC1C2=CC(=O)OC2(O)CC2C1C(O)CC1C(C)(CO)CCCC21C,349.20205,[M-H]-,60.0,test,CC1C2=CC(=O)OC2(O)CC2C1C(O)CC1C(C)(CO)CCCC21C +540827,CC1C2=CC(=O)OC2(O)CC2C1C(O)CC1C(C)(CO)CCCC21C,349.20205,[M-H]-,20.0,test,CC1C2=CC(=O)OC2(O)CC2C1C(O)CC1C(C)(CO)CCCC21C +540828,CC1C2=CC(=O)OC2(O)CC2C1C(O)CC1C(C)(CO)CCCC21C,349.20205,[M-H]-,45.0,test,CC1C2=CC(=O)OC2(O)CC2C1C(O)CC1C(C)(CO)CCCC21C +540829,CC1C2=CC(=O)OC2(O)CC2C1C(O)CC1C(C)(CO)CCCC21C,349.20205,[M-H]-,60.0,test,CC1C2=CC(=O)OC2(O)CC2C1C(O)CC1C(C)(CO)CCCC21C +540830,CC1C2=CC(=O)OC2(O)CC2C1C(O)CC1C(C)(CO)CCCC21C,349.20205,[M-H]-,20.0,test,CC1C2=CC(=O)OC2(O)CC2C1C(O)CC1C(C)(CO)CCCC21C +540831,CC1C2=CC(=O)OC2(O)CC2C1C(O)CC1C(C)(CO)CCCC21C,349.20205,[M-H]-,45.0,test,CC1C2=CC(=O)OC2(O)CC2C1C(O)CC1C(C)(CO)CCCC21C +540832,CC1C2=CC(=O)OC2(O)CC2C1C(O)CC1C(C)(CO)CCCC21C,395.20753,[M+FA]-,20.0,test,CC1C2=CC(=O)OC2(O)CC2C1C(O)CC1C(C)(CO)CCCC21C +540833,CC1C2=CC(=O)OC2(O)CC2C1C(O)CC1C(C)(CO)CCCC21C,395.20753,[M+FA]-,20.0,test,CC1C2=CC(=O)OC2(O)CC2C1C(O)CC1C(C)(CO)CCCC21C +540834,CC1C2=CC(=O)OC2(O)CC2C1C(O)CC1C(C)(CO)CCCC21C,395.20753,[M+FA]-,60.0,test,CC1C2=CC(=O)OC2(O)CC2C1C(O)CC1C(C)(CO)CCCC21C +540835,CC1C2=CC(=O)OC2(O)CC2C1C(O)CC1C(C)(CO)CCCC21C,395.20753,[M+FA]-,15.0,test,CC1C2=CC(=O)OC2(O)CC2C1C(O)CC1C(C)(CO)CCCC21C +540836,CC1C2=CC(=O)OC2(O)CC2C1C(O)CC1C(C)(CO)CCCC21C,395.20753,[M+FA]-,20.0,test,CC1C2=CC(=O)OC2(O)CC2C1C(O)CC1C(C)(CO)CCCC21C +540837,CCC1OC(=O)C(C)CC(C)C(=O)/C(C)=C/C(C)C(=O)/C=C/C1(C)O,333.20604,[M+H-H2O]+,20.0,test,CCC1OC(=O)C(C)CC(C)C(=O)/C(C)=C/C(C)C(=O)/C=C/C1(C)O +540838,CCC1OC(=O)C(C)CC(C)C(=O)/C(C)=C/C(C)C(=O)/C=C/C1(C)O,333.20604,[M+H-H2O]+,20.0,test,CCC1OC(=O)C(C)CC(C)C(=O)/C(C)=C/C(C)C(=O)/C=C/C1(C)O +540839,CCC1OC(=O)C(C)CC(C)C(=O)/C(C)=C/C(C)C(=O)/C=C/C1(C)O,333.20604,[M+H-H2O]+,60.0,test,CCC1OC(=O)C(C)CC(C)C(=O)/C(C)=C/C(C)C(=O)/C=C/C1(C)O +540840,CCC1OC(=O)C(C)CC(C)C(=O)/C(C)=C/C(C)C(=O)/C=C/C1(C)O,333.20604,[M+H-H2O]+,30.0,test,CCC1OC(=O)C(C)CC(C)C(=O)/C(C)=C/C(C)C(=O)/C=C/C1(C)O +540841,CCC1OC(=O)C(C)CC(C)C(=O)/C(C)=C/C(C)C(=O)/C=C/C1(C)O,333.20604,[M+H-H2O]+,20.0,test,CCC1OC(=O)C(C)CC(C)C(=O)/C(C)=C/C(C)C(=O)/C=C/C1(C)O +540842,CCC1OC(=O)C(C)CC(C)C(=O)/C(C)=C/C(C)C(=O)/C=C/C1(C)O,368.24315,[M+NH4]+,20.0,test,CCC1OC(=O)C(C)CC(C)C(=O)/C(C)=C/C(C)C(=O)/C=C/C1(C)O +540843,CCC1OC(=O)C(C)CC(C)C(=O)/C(C)=C/C(C)C(=O)/C=C/C1(C)O,368.24315,[M+NH4]+,20.0,test,CCC1OC(=O)C(C)CC(C)C(=O)/C(C)=C/C(C)C(=O)/C=C/C1(C)O +540844,CCC1OC(=O)C(C)CC(C)C(=O)/C(C)=C/C(C)C(=O)/C=C/C1(C)O,368.24315,[M+NH4]+,60.0,test,CCC1OC(=O)C(C)CC(C)C(=O)/C(C)=C/C(C)C(=O)/C=C/C1(C)O +540845,CCC1OC(=O)C(C)CC(C)C(=O)/C(C)=C/C(C)C(=O)/C=C/C1(C)O,368.24315,[M+NH4]+,15.0,test,CCC1OC(=O)C(C)CC(C)C(=O)/C(C)=C/C(C)C(=O)/C=C/C1(C)O +540846,CCC1OC(=O)C(C)CC(C)C(=O)/C(C)=C/C(C)C(=O)/C=C/C1(C)O,368.24315,[M+NH4]+,20.0,test,CCC1OC(=O)C(C)CC(C)C(=O)/C(C)=C/C(C)C(=O)/C=C/C1(C)O +540847,CC(CCC1(C)C(C)CCC2(C)C(C(=O)O)=CC(=O)CC21)CC(=O)O,351.2166,[M+H]+,20.0,test,CC(CCC1(C)C(C)CCC2(C)C(C(=O)O)=CC(=O)CC21)CC(=O)O +540848,CC(CCC1(C)C(C)CCC2(C)C(C(=O)O)=CC(=O)CC21)CC(=O)O,351.2166,[M+H]+,20.0,test,CC(CCC1(C)C(C)CCC2(C)C(C(=O)O)=CC(=O)CC21)CC(=O)O +540849,CC(CCC1(C)C(C)CCC2(C)C(C(=O)O)=CC(=O)CC21)CC(=O)O,351.2166,[M+H]+,60.0,test,CC(CCC1(C)C(C)CCC2(C)C(C(=O)O)=CC(=O)CC21)CC(=O)O +540850,CC(CCC1(C)C(C)CCC2(C)C(C(=O)O)=CC(=O)CC21)CC(=O)O,351.2166,[M+H]+,30.0,test,CC(CCC1(C)C(C)CCC2(C)C(C(=O)O)=CC(=O)CC21)CC(=O)O +540851,CC(CCC1(C)C(C)CCC2(C)C(C(=O)O)=CC(=O)CC21)CC(=O)O,351.2166,[M+H]+,20.0,test,CC(CCC1(C)C(C)CCC2(C)C(C(=O)O)=CC(=O)CC21)CC(=O)O +540852,CCC=CCC1=C(CCCCC(CCC(=O)O)OC(C)=O)CCC1=O,351.2166,[M+H]+,20.0,test,CCC=CCC1=C(CCCCC(CCC(=O)O)OC(C)=O)CCC1=O +540853,CCC=CCC1=C(CCCCC(CCC(=O)O)OC(C)=O)CCC1=O,351.2166,[M+H]+,20.0,test,CCC=CCC1=C(CCCCC(CCC(=O)O)OC(C)=O)CCC1=O +540854,CCC=CCC1=C(CCCCC(CCC(=O)O)OC(C)=O)CCC1=O,351.2166,[M+H]+,60.0,test,CCC=CCC1=C(CCCCC(CCC(=O)O)OC(C)=O)CCC1=O +540855,CCC=CCC1=C(CCCCC(CCC(=O)O)OC(C)=O)CCC1=O,351.2166,[M+H]+,30.0,test,CCC=CCC1=C(CCCCC(CCC(=O)O)OC(C)=O)CCC1=O +540856,CCC=CCC1=C(CCCCC(CCC(=O)O)OC(C)=O)CCC1=O,351.2166,[M+H]+,20.0,test,CCC=CCC1=C(CCCCC(CCC(=O)O)OC(C)=O)CCC1=O +540857,CCC=CCC1=C(CCCCC(CCC(=O)O)OC(C)=O)CCC1=O,351.2166,[M+H]+,60.0,test,CCC=CCC1=C(CCCCC(CCC(=O)O)OC(C)=O)CCC1=O +540858,CCC=CCC1=C(CCCCC(CCC(=O)O)OC(C)=O)CCC1=O,351.2166,[M+H]+,30.0,test,CCC=CCC1=C(CCCCC(CCC(=O)O)OC(C)=O)CCC1=O +540859,CCC=CCC1=C(CCCCC(CCC(=O)O)OC(C)=O)CCC1=O,351.2166,[M+H]+,20.0,test,CCC=CCC1=C(CCCCC(CCC(=O)O)OC(C)=O)CCC1=O +540860,C/C1=C/C2C(C/C=C(/CO)C(O)C3C(O)C(C)CC3(O)C1=O)C2(C)C,349.20205,[M-H]-,20.0,test,C/C1=C/C2C(C/C=C(/CO)C(O)C3C(O)C(C)CC3(O)C1=O)C2(C)C +540861,C/C1=C/C2C(C/C=C(/CO)C(O)C3C(O)C(C)CC3(O)C1=O)C2(C)C,349.20205,[M-H]-,20.0,test,C/C1=C/C2C(C/C=C(/CO)C(O)C3C(O)C(C)CC3(O)C1=O)C2(C)C +540862,C/C1=C/C2C(C/C=C(/CO)C(O)C3C(O)C(C)CC3(O)C1=O)C2(C)C,349.20205,[M-H]-,60.0,test,C/C1=C/C2C(C/C=C(/CO)C(O)C3C(O)C(C)CC3(O)C1=O)C2(C)C +540863,C/C1=C/C2C(C/C=C(/CO)C(O)C3C(O)C(C)CC3(O)C1=O)C2(C)C,349.20205,[M-H]-,30.0,test,C/C1=C/C2C(C/C=C(/CO)C(O)C3C(O)C(C)CC3(O)C1=O)C2(C)C +540864,C/C1=C/C2C(C/C=C(/CO)C(O)C3C(O)C(C)CC3(O)C1=O)C2(C)C,349.20205,[M-H]-,20.0,test,C/C1=C/C2C(C/C=C(/CO)C(O)C3C(O)C(C)CC3(O)C1=O)C2(C)C +540865,C/C1=C/C2C(C/C=C(/CO)C(O)C3C(O)C(C)CC3(O)C1=O)C2(C)C,385.17872,[M+Cl]-,20.0,test,C/C1=C/C2C(C/C=C(/CO)C(O)C3C(O)C(C)CC3(O)C1=O)C2(C)C +540866,C/C1=C/C2C(C/C=C(/CO)C(O)C3C(O)C(C)CC3(O)C1=O)C2(C)C,385.17872,[M+Cl]-,20.0,test,C/C1=C/C2C(C/C=C(/CO)C(O)C3C(O)C(C)CC3(O)C1=O)C2(C)C +540867,C/C1=C/C2C(C/C=C(/CO)C(O)C3C(O)C(C)CC3(O)C1=O)C2(C)C,385.17872,[M+Cl]-,30.0,test,C/C1=C/C2C(C/C=C(/CO)C(O)C3C(O)C(C)CC3(O)C1=O)C2(C)C +540868,C/C1=C/C2C(C/C=C(/CO)C(O)C3C(O)C(C)CC3(O)C1=O)C2(C)C,385.17872,[M+Cl]-,20.0,test,C/C1=C/C2C(C/C=C(/CO)C(O)C3C(O)C(C)CC3(O)C1=O)C2(C)C +540869,C/C1=C/C2C(C/C=C(/CO)C(O)C3C(O)C(C)CC3(O)C1=O)C2(C)C,395.20753,[M+FA]-,20.0,test,C/C1=C/C2C(C/C=C(/CO)C(O)C3C(O)C(C)CC3(O)C1=O)C2(C)C +540870,C/C1=C/C2C(C/C=C(/CO)C(O)C3C(O)C(C)CC3(O)C1=O)C2(C)C,395.20753,[M+FA]-,20.0,test,C/C1=C/C2C(C/C=C(/CO)C(O)C3C(O)C(C)CC3(O)C1=O)C2(C)C +540871,C/C1=C/C2C(C/C=C(/CO)C(O)C3C(O)C(C)CC3(O)C1=O)C2(C)C,395.20753,[M+FA]-,60.0,test,C/C1=C/C2C(C/C=C(/CO)C(O)C3C(O)C(C)CC3(O)C1=O)C2(C)C +540872,C/C1=C/C2C(C/C=C(/CO)C(O)C3C(O)C(C)CC3(O)C1=O)C2(C)C,395.20753,[M+FA]-,15.0,test,C/C1=C/C2C(C/C=C(/CO)C(O)C3C(O)C(C)CC3(O)C1=O)C2(C)C +540873,C/C1=C/C2C(C/C=C(/CO)C(O)C3C(O)C(C)CC3(O)C1=O)C2(C)C,395.20753,[M+FA]-,20.0,test,C/C1=C/C2C(C/C=C(/CO)C(O)C3C(O)C(C)CC3(O)C1=O)C2(C)C +540874,C=C1C(=O)[C@@]23[C@H](O)C[C@@H]4C(C)(C)CC[C@H](O)[C@@]4(CO)[C@@H]2CC[C@@H]1[C@H]3O,385.17872,[M+Cl]-,20.0,test,C=C1C(=O)[C@@]23[C@H](O)C[C@@H]4C(C)(C)CC[C@H](O)[C@@]4(CO)[C@@H]2CC[C@@H]1[C@H]3O +540875,C=C1C(=O)[C@@]23[C@H](O)C[C@@H]4C(C)(C)CC[C@H](O)[C@@]4(CO)[C@@H]2CC[C@@H]1[C@H]3O,385.17872,[M+Cl]-,30.0,test,C=C1C(=O)[C@@]23[C@H](O)C[C@@H]4C(C)(C)CC[C@H](O)[C@@]4(CO)[C@@H]2CC[C@@H]1[C@H]3O +540876,C=C1C(=O)[C@@]23[C@H](O)C[C@@H]4C(C)(C)CC[C@H](O)[C@@]4(CO)[C@@H]2CC[C@@H]1[C@H]3O,395.20753,[M+FA]-,20.0,test,C=C1C(=O)[C@@]23[C@H](O)C[C@@H]4C(C)(C)CC[C@H](O)[C@@]4(CO)[C@@H]2CC[C@@H]1[C@H]3O +540877,C=C1C(=O)[C@@]23[C@H](O)C[C@@H]4C(C)(C)CC[C@H](O)[C@@]4(CO)[C@@H]2CC[C@@H]1[C@H]3O,395.20753,[M+FA]-,20.0,test,C=C1C(=O)[C@@]23[C@H](O)C[C@@H]4C(C)(C)CC[C@H](O)[C@@]4(CO)[C@@H]2CC[C@@H]1[C@H]3O +540878,C=C1C(=O)[C@@]23[C@H](O)C[C@@H]4C(C)(C)CC[C@H](O)[C@@]4(CO)[C@@H]2CC[C@@H]1[C@H]3O,395.20753,[M+FA]-,60.0,test,C=C1C(=O)[C@@]23[C@H](O)C[C@@H]4C(C)(C)CC[C@H](O)[C@@]4(CO)[C@@H]2CC[C@@H]1[C@H]3O +540879,C=C1C(=O)[C@@]23[C@H](O)C[C@@H]4C(C)(C)CC[C@H](O)[C@@]4(CO)[C@@H]2CC[C@@H]1[C@H]3O,395.20753,[M+FA]-,30.0,test,C=C1C(=O)[C@@]23[C@H](O)C[C@@H]4C(C)(C)CC[C@H](O)[C@@]4(CO)[C@@H]2CC[C@@H]1[C@H]3O +540880,C=C1C(=O)[C@@]23[C@H](O)C[C@@H]4C(C)(C)CC[C@H](O)[C@@]4(CO)[C@@H]2CC[C@@H]1[C@H]3O,395.20753,[M+FA]-,20.0,test,C=C1C(=O)[C@@]23[C@H](O)C[C@@H]4C(C)(C)CC[C@H](O)[C@@]4(CO)[C@@H]2CC[C@@H]1[C@H]3O +540881,C=C1C(=O)[C@@]23[C@H](O)C[C@@H]4C(C)(C)CC[C@H](O)[C@@]4(CO)[C@@H]2CC[C@@H]1[C@H]3O,395.20753,[M+FA]-,20.0,test,C=C1C(=O)[C@@]23[C@H](O)C[C@@H]4C(C)(C)CC[C@H](O)[C@@]4(CO)[C@@H]2CC[C@@H]1[C@H]3O +540882,C=C1C(=O)[C@@]23[C@H](O)C[C@@H]4C(C)(C)CC[C@H](O)[C@@]4(CO)[C@@H]2CC[C@@H]1[C@H]3O,395.20753,[M+FA]-,30.0,test,C=C1C(=O)[C@@]23[C@H](O)C[C@@H]4C(C)(C)CC[C@H](O)[C@@]4(CO)[C@@H]2CC[C@@H]1[C@H]3O +540883,C=C1C(=O)[C@@]23[C@H](O)C[C@@H]4C(C)(C)CC[C@H](O)[C@@]4(CO)[C@@H]2CC[C@@H]1[C@H]3O,395.20753,[M+FA]-,60.0,test,C=C1C(=O)[C@@]23[C@H](O)C[C@@H]4C(C)(C)CC[C@H](O)[C@@]4(CO)[C@@H]2CC[C@@H]1[C@H]3O +540884,C=C1[C@H](O)C[C@H]2[C@@H](/C=C(/C)C(=O)[C@@]3(O)C[C@H](C)[C@H](O)[C@@H]3[C@H]1O)C2(C)C,349.20205,[M-H]-,20.0,test,C=C1[C@H](O)C[C@H]2[C@@H](/C=C(/C)C(=O)[C@@]3(O)C[C@H](C)[C@H](O)[C@@H]3[C@H]1O)C2(C)C +540885,C=C1[C@H](O)C[C@H]2[C@@H](/C=C(/C)C(=O)[C@@]3(O)C[C@H](C)[C@H](O)[C@@H]3[C@H]1O)C2(C)C,349.20205,[M-H]-,20.0,test,C=C1[C@H](O)C[C@H]2[C@@H](/C=C(/C)C(=O)[C@@]3(O)C[C@H](C)[C@H](O)[C@@H]3[C@H]1O)C2(C)C +540886,C=C1[C@H](O)C[C@H]2[C@@H](/C=C(/C)C(=O)[C@@]3(O)C[C@H](C)[C@H](O)[C@@H]3[C@H]1O)C2(C)C,349.20205,[M-H]-,60.0,test,C=C1[C@H](O)C[C@H]2[C@@H](/C=C(/C)C(=O)[C@@]3(O)C[C@H](C)[C@H](O)[C@@H]3[C@H]1O)C2(C)C +540887,C=C1[C@H](O)C[C@H]2[C@@H](/C=C(/C)C(=O)[C@@]3(O)C[C@H](C)[C@H](O)[C@@H]3[C@H]1O)C2(C)C,349.20205,[M-H]-,30.0,test,C=C1[C@H](O)C[C@H]2[C@@H](/C=C(/C)C(=O)[C@@]3(O)C[C@H](C)[C@H](O)[C@@H]3[C@H]1O)C2(C)C +540888,C=C1[C@H](O)C[C@H]2[C@@H](/C=C(/C)C(=O)[C@@]3(O)C[C@H](C)[C@H](O)[C@@H]3[C@H]1O)C2(C)C,349.20205,[M-H]-,20.0,test,C=C1[C@H](O)C[C@H]2[C@@H](/C=C(/C)C(=O)[C@@]3(O)C[C@H](C)[C@H](O)[C@@H]3[C@H]1O)C2(C)C +540889,C=C1[C@H](O)C[C@H]2[C@@H](/C=C(/C)C(=O)[C@@]3(O)C[C@H](C)[C@H](O)[C@@H]3[C@H]1O)C2(C)C,385.17872,[M+Cl]-,20.0,test,C=C1[C@H](O)C[C@H]2[C@@H](/C=C(/C)C(=O)[C@@]3(O)C[C@H](C)[C@H](O)[C@@H]3[C@H]1O)C2(C)C +540890,C=C1[C@H](O)C[C@H]2[C@@H](/C=C(/C)C(=O)[C@@]3(O)C[C@H](C)[C@H](O)[C@@H]3[C@H]1O)C2(C)C,385.17872,[M+Cl]-,30.0,test,C=C1[C@H](O)C[C@H]2[C@@H](/C=C(/C)C(=O)[C@@]3(O)C[C@H](C)[C@H](O)[C@@H]3[C@H]1O)C2(C)C +540891,C=C1[C@H](O)C[C@H]2[C@@H](/C=C(/C)C(=O)[C@@]3(O)C[C@H](C)[C@H](O)[C@@H]3[C@H]1O)C2(C)C,385.17872,[M+Cl]-,20.0,test,C=C1[C@H](O)C[C@H]2[C@@H](/C=C(/C)C(=O)[C@@]3(O)C[C@H](C)[C@H](O)[C@@H]3[C@H]1O)C2(C)C +540892,C=C1[C@H](O)C[C@H]2[C@@H](/C=C(/C)C(=O)[C@@]3(O)C[C@H](C)[C@H](O)[C@@H]3[C@H]1O)C2(C)C,395.20753,[M+FA]-,20.0,test,C=C1[C@H](O)C[C@H]2[C@@H](/C=C(/C)C(=O)[C@@]3(O)C[C@H](C)[C@H](O)[C@@H]3[C@H]1O)C2(C)C +540893,C=C1[C@H](O)C[C@H]2[C@@H](/C=C(/C)C(=O)[C@@]3(O)C[C@H](C)[C@H](O)[C@@H]3[C@H]1O)C2(C)C,395.20753,[M+FA]-,20.0,test,C=C1[C@H](O)C[C@H]2[C@@H](/C=C(/C)C(=O)[C@@]3(O)C[C@H](C)[C@H](O)[C@@H]3[C@H]1O)C2(C)C +540894,C=C1[C@H](O)C[C@H]2[C@@H](/C=C(/C)C(=O)[C@@]3(O)C[C@H](C)[C@H](O)[C@@H]3[C@H]1O)C2(C)C,395.20753,[M+FA]-,60.0,test,C=C1[C@H](O)C[C@H]2[C@@H](/C=C(/C)C(=O)[C@@]3(O)C[C@H](C)[C@H](O)[C@@H]3[C@H]1O)C2(C)C +540895,C=C1[C@H](O)C[C@H]2[C@@H](/C=C(/C)C(=O)[C@@]3(O)C[C@H](C)[C@H](O)[C@@H]3[C@H]1O)C2(C)C,395.20753,[M+FA]-,15.0,test,C=C1[C@H](O)C[C@H]2[C@@H](/C=C(/C)C(=O)[C@@]3(O)C[C@H](C)[C@H](O)[C@@H]3[C@H]1O)C2(C)C +540896,C=C1[C@H](O)C[C@H]2[C@@H](/C=C(/C)C(=O)[C@@]3(O)C[C@H](C)[C@H](O)[C@@H]3[C@H]1O)C2(C)C,395.20753,[M+FA]-,20.0,test,C=C1[C@H](O)C[C@H]2[C@@H](/C=C(/C)C(=O)[C@@]3(O)C[C@H](C)[C@H](O)[C@@H]3[C@H]1O)C2(C)C +540897,C=C1[C@H](O)C[C@H]2[C@@H](/C=C(/C)C(=O)[C@@]3(O)C[C@H](C)[C@H](O)[C@@H]3[C@H]1O)C2(C)C,395.20753,[M+FA]-,15.0,test,C=C1[C@H](O)C[C@H]2[C@@H](/C=C(/C)C(=O)[C@@]3(O)C[C@H](C)[C@H](O)[C@@H]3[C@H]1O)C2(C)C +540898,C=C1[C@H](O)C[C@H]2[C@@H](/C=C(/C)C(=O)[C@@]3(O)C[C@H](C)[C@H](O)[C@@H]3[C@H]1O)C2(C)C,395.20753,[M+FA]-,20.0,test,C=C1[C@H](O)C[C@H]2[C@@H](/C=C(/C)C(=O)[C@@]3(O)C[C@H](C)[C@H](O)[C@@H]3[C@H]1O)C2(C)C +540899,C=C1[C@H](O)C[C@H]2[C@@H](/C=C(/C)C(=O)[C@@]3(O)C[C@H](C)[C@H](O)[C@@H]3[C@H]1O)C2(C)C,395.20753,[M+FA]-,60.0,test,C=C1[C@H](O)C[C@H]2[C@@H](/C=C(/C)C(=O)[C@@]3(O)C[C@H](C)[C@H](O)[C@@H]3[C@H]1O)C2(C)C +540900,C/C1=C/C2C(C/C=C(/CO)C(O)C3C(O)C(C)CC3(O)C1=O)C2(C)C,315.19548,[M+H-2H2O]+,20.0,test,C/C1=C/C2C(C/C=C(/CO)C(O)C3C(O)C(C)CC3(O)C1=O)C2(C)C +540901,C/C1=C/C2C(C/C=C(/CO)C(O)C3C(O)C(C)CC3(O)C1=O)C2(C)C,315.19548,[M+H-2H2O]+,20.0,test,C/C1=C/C2C(C/C=C(/CO)C(O)C3C(O)C(C)CC3(O)C1=O)C2(C)C +540902,C/C1=C/C2C(C/C=C(/CO)C(O)C3C(O)C(C)CC3(O)C1=O)C2(C)C,315.19548,[M+H-2H2O]+,60.0,test,C/C1=C/C2C(C/C=C(/CO)C(O)C3C(O)C(C)CC3(O)C1=O)C2(C)C +540903,C/C1=C/C2C(C/C=C(/CO)C(O)C3C(O)C(C)CC3(O)C1=O)C2(C)C,315.19548,[M+H-2H2O]+,30.0,test,C/C1=C/C2C(C/C=C(/CO)C(O)C3C(O)C(C)CC3(O)C1=O)C2(C)C +540904,C/C1=C/C2C(C/C=C(/CO)C(O)C3C(O)C(C)CC3(O)C1=O)C2(C)C,315.19548,[M+H-2H2O]+,20.0,test,C/C1=C/C2C(C/C=C(/CO)C(O)C3C(O)C(C)CC3(O)C1=O)C2(C)C +540905,C=C1[C@H](O)C[C@H]2[C@@H](/C=C(/C)C(=O)[C@@]3(O)C[C@H](C)[C@H](O)[C@@H]3[C@H]1O)C2(C)C,315.19548,[M+H-2H2O]+,30.0,test,C=C1[C@H](O)C[C@H]2[C@@H](/C=C(/C)C(=O)[C@@]3(O)C[C@H](C)[C@H](O)[C@@H]3[C@H]1O)C2(C)C +540906,C=C1[C@H](O)C[C@H]2[C@@H](/C=C(/C)C(=O)[C@@]3(O)C[C@H](C)[C@H](O)[C@@H]3[C@H]1O)C2(C)C,315.19548,[M+H-2H2O]+,20.0,test,C=C1[C@H](O)C[C@H]2[C@@H](/C=C(/C)C(=O)[C@@]3(O)C[C@H](C)[C@H](O)[C@@H]3[C@H]1O)C2(C)C +540907,C=C1[C@H](O)C[C@H]2[C@@H](/C=C(/C)C(=O)[C@@]3(O)C[C@H](C)[C@H](O)[C@@H]3[C@H]1O)C2(C)C,315.19548,[M+H-2H2O]+,60.0,test,C=C1[C@H](O)C[C@H]2[C@@H](/C=C(/C)C(=O)[C@@]3(O)C[C@H](C)[C@H](O)[C@@H]3[C@H]1O)C2(C)C +540908,C=C1[C@H](O)C[C@H]2[C@@H](/C=C(/C)C(=O)[C@@]3(O)C[C@H](C)[C@H](O)[C@@H]3[C@H]1O)C2(C)C,315.19548,[M+H-2H2O]+,30.0,test,C=C1[C@H](O)C[C@H]2[C@@H](/C=C(/C)C(=O)[C@@]3(O)C[C@H](C)[C@H](O)[C@@H]3[C@H]1O)C2(C)C +540909,CC1CCC2(C)C(CC(O)C(O)C23CO3)C1(C)CCC1=CC(=O)OC1O,365.19696,[M-H]-,20.0,test,CC1CCC2(C)C(CC(O)C(O)C23CO3)C1(C)CCC1=CC(=O)OC1O +540910,CC1CCC2(C)C(CC(O)C(O)C23CO3)C1(C)CCC1=CC(=O)OC1O,365.19696,[M-H]-,20.0,test,CC1CCC2(C)C(CC(O)C(O)C23CO3)C1(C)CCC1=CC(=O)OC1O +540911,CC1CCC2(C)C(CC(O)C(O)C23CO3)C1(C)CCC1=CC(=O)OC1O,365.19696,[M-H]-,60.0,test,CC1CCC2(C)C(CC(O)C(O)C23CO3)C1(C)CCC1=CC(=O)OC1O +540912,CC1CCC2(C)C(CC(O)C(O)C23CO3)C1(C)CCC1=CC(=O)OC1O,365.19696,[M-H]-,30.0,test,CC1CCC2(C)C(CC(O)C(O)C23CO3)C1(C)CCC1=CC(=O)OC1O +540913,CC1CCC2(C)C(CC(O)C(O)C23CO3)C1(C)CCC1=CC(=O)OC1O,365.19696,[M-H]-,20.0,test,CC1CCC2(C)C(CC(O)C(O)C23CO3)C1(C)CCC1=CC(=O)OC1O +540914,CC1CCC2(C)C(CC(O)C(O)C23CO3)C1(C)CCC1=CC(O)OC1=O,365.19696,[M-H]-,20.0,test,CC1CCC2(C)C(CC(O)C(O)C23CO3)C1(C)CCC1=CC(O)OC1=O +540915,CC1CCC2(C)C(CC(O)C(O)C23CO3)C1(C)CCC1=CC(O)OC1=O,365.19696,[M-H]-,20.0,test,CC1CCC2(C)C(CC(O)C(O)C23CO3)C1(C)CCC1=CC(O)OC1=O +540916,CC1CCC2(C)C(CC(O)C(O)C23CO3)C1(C)CCC1=CC(O)OC1=O,365.19696,[M-H]-,60.0,test,CC1CCC2(C)C(CC(O)C(O)C23CO3)C1(C)CCC1=CC(O)OC1=O +540917,CC1CCC2(C)C(CC(O)C(O)C23CO3)C1(C)CCC1=CC(O)OC1=O,365.19696,[M-H]-,30.0,test,CC1CCC2(C)C(CC(O)C(O)C23CO3)C1(C)CCC1=CC(O)OC1=O +540918,CC1CCC2(C)C(CC(O)C(O)C23CO3)C1(C)CCC1=CC(O)OC1=O,365.19696,[M-H]-,20.0,test,CC1CCC2(C)C(CC(O)C(O)C23CO3)C1(C)CCC1=CC(O)OC1=O +540919,CC1CCC2(C)C(CC(O)C(O)C23CO3)C1(C)CCC1=CC(O)OC1=O,365.19696,[M-H]-,45.0,test,CC1CCC2(C)C(CC(O)C(O)C23CO3)C1(C)CCC1=CC(O)OC1=O +540920,CC1CCC2(C)C(CC(O)C(O)C23CO3)C1(C)CCC1=CC(O)OC1=O,365.19696,[M-H]-,60.0,test,CC1CCC2(C)C(CC(O)C(O)C23CO3)C1(C)CCC1=CC(O)OC1=O +540921,CC1CCC2(C)C(CC(O)C(O)C23CO3)C1(C)CCC1=CC(O)OC1=O,365.19696,[M-H]-,20.0,test,CC1CCC2(C)C(CC(O)C(O)C23CO3)C1(C)CCC1=CC(O)OC1=O +540922,CC1CCC2(C)C(CC(O)C(O)C23CO3)C1(C)CCC1=CC(O)OC1=O,384.23806,[M+NH4]+,20.0,test,CC1CCC2(C)C(CC(O)C(O)C23CO3)C1(C)CCC1=CC(O)OC1=O +540923,CC1CCC2(C)C(CC(O)C(O)C23CO3)C1(C)CCC1=CC(O)OC1=O,384.23806,[M+NH4]+,20.0,test,CC1CCC2(C)C(CC(O)C(O)C23CO3)C1(C)CCC1=CC(O)OC1=O +540924,CC1CCC2(C)C(CC(O)C(O)C23CO3)C1(C)CCC1=CC(O)OC1=O,384.23806,[M+NH4]+,60.0,test,CC1CCC2(C)C(CC(O)C(O)C23CO3)C1(C)CCC1=CC(O)OC1=O +540925,CC1CCC2(C)C(CC(O)C(O)C23CO3)C1(C)CCC1=CC(O)OC1=O,384.23806,[M+NH4]+,15.0,test,CC1CCC2(C)C(CC(O)C(O)C23CO3)C1(C)CCC1=CC(O)OC1=O +540926,CC1CCC2(C)C(CC(O)C(O)C23CO3)C1(C)CCC1=CC(O)OC1=O,384.23806,[M+NH4]+,20.0,test,CC1CCC2(C)C(CC(O)C(O)C23CO3)C1(C)CCC1=CC(O)OC1=O +540927,CC1CCC2(C)C(CC(O)C(O)C23CO3)C1(C)CCC1=CC(O)OC1=O,384.23806,[M+NH4]+,60.0,test,CC1CCC2(C)C(CC(O)C(O)C23CO3)C1(C)CCC1=CC(O)OC1=O +540928,CC1CCC2(C)C(CC(O)C(O)C23CO3)C1(C)CCC1=CC(O)OC1=O,384.23806,[M+NH4]+,15.0,test,CC1CCC2(C)C(CC(O)C(O)C23CO3)C1(C)CCC1=CC(O)OC1=O +540929,CC1CCC2(C)C(CC(O)C(O)C23CO3)C1(C)CCC1=CC(O)OC1=O,384.23806,[M+NH4]+,20.0,test,CC1CCC2(C)C(CC(O)C(O)C23CO3)C1(C)CCC1=CC(O)OC1=O +540930,O=C(NC1CCCCC1)N(Cc1ccccc1)CC1CCNCC1,330.25399,[M+H]+,20.0,test,O=C(NC1CCCCC1)N(Cc1ccccc1)CC1CCNCC1 +540931,O=C(NC1CCCCC1)N(Cc1ccccc1)CC1CCNCC1,330.25399,[M+H]+,20.0,test,O=C(NC1CCCCC1)N(Cc1ccccc1)CC1CCNCC1 +540932,O=C(NC1CCCCC1)N(Cc1ccccc1)CC1CCNCC1,330.25399,[M+H]+,60.0,test,O=C(NC1CCCCC1)N(Cc1ccccc1)CC1CCNCC1 +540933,O=C(NC1CCCCC1)N(Cc1ccccc1)CC1CCNCC1,330.25399,[M+H]+,30.0,test,O=C(NC1CCCCC1)N(Cc1ccccc1)CC1CCNCC1 +540934,O=C(NC1CCCCC1)N(Cc1ccccc1)CC1CCNCC1,330.25399,[M+H]+,20.0,test,O=C(NC1CCCCC1)N(Cc1ccccc1)CC1CCNCC1 +540935,c1ccc(N2CCN(C3CCN(CC4CCCO4)CC3)CC2)cc1,330.25399,[M+H]+,20.0,test,c1ccc(N2CCN(C3CCN(CC4CCCO4)CC3)CC2)cc1 +540936,c1ccc(N2CCN(C3CCN(CC4CCCO4)CC3)CC2)cc1,330.25399,[M+H]+,20.0,test,c1ccc(N2CCN(C3CCN(CC4CCCO4)CC3)CC2)cc1 +540937,c1ccc(N2CCN(C3CCN(CC4CCCO4)CC3)CC2)cc1,330.25399,[M+H]+,45.0,test,c1ccc(N2CCN(C3CCN(CC4CCCO4)CC3)CC2)cc1 +540938,c1ccc(N2CCN(C3CCN(CC4CCCO4)CC3)CC2)cc1,330.25399,[M+H]+,60.0,test,c1ccc(N2CCN(C3CCN(CC4CCCO4)CC3)CC2)cc1 +540939,c1ccc(N2CCN(C3CCN(CC4CCCO4)CC3)CC2)cc1,330.25399,[M+H]+,20.0,test,c1ccc(N2CCN(C3CCN(CC4CCCO4)CC3)CC2)cc1 +540940,c1ccc(N2CCN(C3CCN(CC4CCCO4)CC3)CC2)cc1,330.25399,[M+H]+,60.0,test,c1ccc(N2CCN(C3CCN(CC4CCCO4)CC3)CC2)cc1 +540941,c1ccc(N2CCN(C3CCN(CC4CCCO4)CC3)CC2)cc1,330.25399,[M+H]+,45.0,test,c1ccc(N2CCN(C3CCN(CC4CCCO4)CC3)CC2)cc1 +540942,c1ccc(N2CCN(C3CCN(CC4CCCO4)CC3)CC2)cc1,330.25399,[M+H]+,20.0,test,c1ccc(N2CCN(C3CCN(CC4CCCO4)CC3)CC2)cc1 +540943,O=C(NCCCN1CCC(c2ccccc2)C1)NC1CCCCC1,330.25399,[M+H]+,20.0,test,O=C(NCCCN1CCC(c2ccccc2)C1)NC1CCCCC1 +540944,O=C(NCCCN1CCC(c2ccccc2)C1)NC1CCCCC1,330.25399,[M+H]+,20.0,test,O=C(NCCCN1CCC(c2ccccc2)C1)NC1CCCCC1 +540945,O=C(NCCCN1CCC(c2ccccc2)C1)NC1CCCCC1,330.25399,[M+H]+,60.0,test,O=C(NCCCN1CCC(c2ccccc2)C1)NC1CCCCC1 +540946,O=C(NCCCN1CCC(c2ccccc2)C1)NC1CCCCC1,330.25399,[M+H]+,30.0,test,O=C(NCCCN1CCC(c2ccccc2)C1)NC1CCCCC1 +540947,O=C(NCCCN1CCC(c2ccccc2)C1)NC1CCCCC1,330.25399,[M+H]+,20.0,test,O=C(NCCCN1CCC(c2ccccc2)C1)NC1CCCCC1 +540948,O=C(NCCCN1CCC(c2ccccc2)C1)NC1CCCCC1,330.25399,[M+H]+,30.0,test,O=C(NCCCN1CCC(c2ccccc2)C1)NC1CCCCC1 +540949,O=C(NCCCN1CCC(c2ccccc2)C1)NC1CCCCC1,330.25399,[M+H]+,20.0,test,O=C(NCCCN1CCC(c2ccccc2)C1)NC1CCCCC1 +540950,O=C(NCCCN1CCC(c2ccccc2)C1)NC1CCCCC1,330.25399,[M+H]+,60.0,test,O=C(NCCCN1CCC(c2ccccc2)C1)NC1CCCCC1 +540951,CC(=O)N1CCN(C(=O)NCc2cnc3CCCCn23)CC12CCCCC2,408.21718,[M+Cl]-,20.0,test,CC(=O)N1CCN(C(=O)NCc2cnc3n2CCCC3)CC12CCCCC2 +540952,CC(=O)N1CCN(C(=O)NCc2cnc3CCCCn23)CC12CCCCC2,408.21718,[M+Cl]-,15.0,test,CC(=O)N1CCN(C(=O)NCc2cnc3n2CCCC3)CC12CCCCC2 +540953,CC(=O)N1CCN(C(=O)NCc2cnc3CCCCn23)CC12CCCCC2,418.24598,[M+FA]-,20.0,test,CC(=O)N1CCN(C(=O)NCc2cnc3n2CCCC3)CC12CCCCC2 +540954,CC(=O)N1CCN(C(=O)NCc2cnc3CCCCn23)CC12CCCCC2,418.24598,[M+FA]-,20.0,test,CC(=O)N1CCN(C(=O)NCc2cnc3n2CCCC3)CC12CCCCC2 +540955,CC(=O)N1CCN(C(=O)NCc2cnc3CCCCn23)CC12CCCCC2,418.24598,[M+FA]-,60.0,test,CC(=O)N1CCN(C(=O)NCc2cnc3n2CCCC3)CC12CCCCC2 +540956,CC(=O)N1CCN(C(=O)NCc2cnc3CCCCn23)CC12CCCCC2,418.24598,[M+FA]-,15.0,test,CC(=O)N1CCN(C(=O)NCc2cnc3n2CCCC3)CC12CCCCC2 +540957,CC(=O)N1CCN(C(=O)NCc2cnc3CCCCn23)CC12CCCCC2,418.24598,[M+FA]-,20.0,test,CC(=O)N1CCN(C(=O)NCc2cnc3n2CCCC3)CC12CCCCC2 +540958,CC(=O)N1CCN(C(=O)NCc2cnc3CCCCn23)CC12CCCCC2,418.24598,[M+FA]-,60.0,test,CC(=O)N1CCN(C(=O)NCc2cnc3n2CCCC3)CC12CCCCC2 +540959,CC(=O)N1CCN(C(=O)NCc2cnc3CCCCn23)CC12CCCCC2,418.24598,[M+FA]-,15.0,test,CC(=O)N1CCN(C(=O)NCc2cnc3n2CCCC3)CC12CCCCC2 +540960,CC(=O)N1CCN(C(=O)NCc2cnc3CCCCn23)CC12CCCCC2,418.24598,[M+FA]-,20.0,test,CC(=O)N1CCN(C(=O)NCc2cnc3n2CCCC3)CC12CCCCC2 +540961,CC1CCN(C(=O)N2C[C@@H](CNC(=O)C3CC3)[C@H](c3cncn3C)C2)CC1,418.24598,[M+FA]-,20.0,test,CC1CCN(C(=O)N2C[C@@H](CNC(=O)C3CC3)[C@H](c3cncn3C)C2)CC1 +540962,CC1CCN(C(=O)N2C[C@@H](CNC(=O)C3CC3)[C@H](c3cncn3C)C2)CC1,418.24598,[M+FA]-,20.0,test,CC1CCN(C(=O)N2C[C@@H](CNC(=O)C3CC3)[C@H](c3cncn3C)C2)CC1 +540963,CC1CCN(C(=O)N2C[C@@H](CNC(=O)C3CC3)[C@H](c3cncn3C)C2)CC1,418.24598,[M+FA]-,60.0,test,CC1CCN(C(=O)N2C[C@@H](CNC(=O)C3CC3)[C@H](c3cncn3C)C2)CC1 +540964,CC1CCN(C(=O)N2C[C@@H](CNC(=O)C3CC3)[C@H](c3cncn3C)C2)CC1,418.24598,[M+FA]-,15.0,test,CC1CCN(C(=O)N2C[C@@H](CNC(=O)C3CC3)[C@H](c3cncn3C)C2)CC1 +540965,CC1CCN(C(=O)N2C[C@@H](CNC(=O)C3CC3)[C@H](c3cncn3C)C2)CC1,418.24598,[M+FA]-,20.0,test,CC1CCN(C(=O)N2C[C@@H](CNC(=O)C3CC3)[C@H](c3cncn3C)C2)CC1 +540966,CC1CCN(C(=O)N2C[C@@H](CNC(=O)C3CC3)[C@H](c3cncn3C)C2)CC1,418.24598,[M+FA]-,60.0,test,CC1CCN(C(=O)N2C[C@@H](CNC(=O)C3CC3)[C@H](c3cncn3C)C2)CC1 +540967,CC1CCN(C(=O)N2C[C@@H](CNC(=O)C3CC3)[C@H](c3cncn3C)C2)CC1,418.24598,[M+FA]-,15.0,test,CC1CCN(C(=O)N2C[C@@H](CNC(=O)C3CC3)[C@H](c3cncn3C)C2)CC1 +540968,CC1CCN(C(=O)N2C[C@@H](CNC(=O)C3CC3)[C@H](c3cncn3C)C2)CC1,418.24598,[M+FA]-,20.0,test,CC1CCN(C(=O)N2C[C@@H](CNC(=O)C3CC3)[C@H](c3cncn3C)C2)CC1 +540969,CC1CCN(C(=O)N2C[C@@H](CNC(=O)C3CC3)[C@H](c3cncn3C)C2)CC1,374.25505,[M+H]+,20.0,test,CC1CCN(C(=O)N2C[C@@H](CNC(=O)C3CC3)[C@H](c3cncn3C)C2)CC1 +540970,CC1CCN(C(=O)N2C[C@@H](CNC(=O)C3CC3)[C@H](c3cncn3C)C2)CC1,374.25505,[M+H]+,20.0,test,CC1CCN(C(=O)N2C[C@@H](CNC(=O)C3CC3)[C@H](c3cncn3C)C2)CC1 +540971,CC1CCN(C(=O)N2C[C@@H](CNC(=O)C3CC3)[C@H](c3cncn3C)C2)CC1,374.25505,[M+H]+,60.0,test,CC1CCN(C(=O)N2C[C@@H](CNC(=O)C3CC3)[C@H](c3cncn3C)C2)CC1 +540972,CC1CCN(C(=O)N2C[C@@H](CNC(=O)C3CC3)[C@H](c3cncn3C)C2)CC1,374.25505,[M+H]+,20.0,test,CC1CCN(C(=O)N2C[C@@H](CNC(=O)C3CC3)[C@H](c3cncn3C)C2)CC1 +540973,CC1CCN(C(=O)N2C[C@@H](CNC(=O)C3CC3)[C@H](c3cncn3C)C2)CC1,374.25505,[M+H]+,45.0,test,CC1CCN(C(=O)N2C[C@@H](CNC(=O)C3CC3)[C@H](c3cncn3C)C2)CC1 +540974,CC1CCN(C(=O)N2C[C@@H](CNC(=O)C3CC3)[C@H](c3cncn3C)C2)CC1,374.25505,[M+H]+,60.0,test,CC1CCN(C(=O)N2C[C@@H](CNC(=O)C3CC3)[C@H](c3cncn3C)C2)CC1 +540975,CC1CCN(C(=O)N2C[C@@H](CNC(=O)C3CC3)[C@H](c3cncn3C)C2)CC1,374.25505,[M+H]+,20.0,test,CC1CCN(C(=O)N2C[C@@H](CNC(=O)C3CC3)[C@H](c3cncn3C)C2)CC1 +540976,CC1CCN(C(=O)N2C[C@@H](CNC(=O)C3CC3)[C@H](c3cncn3C)C2)CC1,374.25505,[M+H]+,45.0,test,CC1CCN(C(=O)N2C[C@@H](CNC(=O)C3CC3)[C@H](c3cncn3C)C2)CC1 +540977,CC(=O)N1CCN(C(=O)NCc2cnc3CCCCn23)CC12CCCCC2,374.25505,[M+H]+,20.0,test,CC(=O)N1CCN(C(=O)NCc2cnc3n2CCCC3)CC12CCCCC2 +540978,CC(=O)N1CCN(C(=O)NCc2cnc3CCCCn23)CC12CCCCC2,374.25505,[M+H]+,20.0,test,CC(=O)N1CCN(C(=O)NCc2cnc3n2CCCC3)CC12CCCCC2 +540979,CC(=O)N1CCN(C(=O)NCc2cnc3CCCCn23)CC12CCCCC2,374.25505,[M+H]+,60.0,test,CC(=O)N1CCN(C(=O)NCc2cnc3n2CCCC3)CC12CCCCC2 +540980,CC(=O)N1CCN(C(=O)NCc2cnc3CCCCn23)CC12CCCCC2,374.25505,[M+H]+,20.0,test,CC(=O)N1CCN(C(=O)NCc2cnc3n2CCCC3)CC12CCCCC2 +540981,CC(=O)N1CCN(C(=O)NCc2cnc3CCCCn23)CC12CCCCC2,374.25505,[M+H]+,45.0,test,CC(=O)N1CCN(C(=O)NCc2cnc3n2CCCC3)CC12CCCCC2 +540982,CC(=O)N1CCN(C(=O)NCc2cnc3CCCCn23)CC12CCCCC2,374.25505,[M+H]+,60.0,test,CC(=O)N1CCN(C(=O)NCc2cnc3n2CCCC3)CC12CCCCC2 +540983,CC(=O)N1CCN(C(=O)NCc2cnc3CCCCn23)CC12CCCCC2,374.25505,[M+H]+,20.0,test,CC(=O)N1CCN(C(=O)NCc2cnc3n2CCCC3)CC12CCCCC2 +540984,CC(=O)N1CCN(C(=O)NCc2cnc3CCCCn23)CC12CCCCC2,374.25505,[M+H]+,45.0,test,CC(=O)N1CCN(C(=O)NCc2cnc3n2CCCC3)CC12CCCCC2 +540985,CCN1CCN(CC#CCOC2CCN(c3nccn(C)c3=O)CC2)CC1,374.25505,[M+H]+,20.0,test,CCN1CCN(CC#CCOC2CCN(c3nccn(C)c3=O)CC2)CC1 +540986,CCN1CCN(CC#CCOC2CCN(c3nccn(C)c3=O)CC2)CC1,374.25505,[M+H]+,20.0,test,CCN1CCN(CC#CCOC2CCN(c3nccn(C)c3=O)CC2)CC1 +540987,CCN1CCN(CC#CCOC2CCN(c3nccn(C)c3=O)CC2)CC1,374.25505,[M+H]+,45.0,test,CCN1CCN(CC#CCOC2CCN(c3nccn(C)c3=O)CC2)CC1 +540988,CCN1CCN(CC#CCOC2CCN(c3nccn(C)c3=O)CC2)CC1,374.25505,[M+H]+,60.0,test,CCN1CCN(CC#CCOC2CCN(c3nccn(C)c3=O)CC2)CC1 +540989,CCN1CCN(CC#CCOC2CCN(c3nccn(C)c3=O)CC2)CC1,374.25505,[M+H]+,20.0,test,CCN1CCN(CC#CCOC2CCN(c3nccn(C)c3=O)CC2)CC1 +540990,CCN1CCN(CC#CCOC2CCN(c3nccn(C)c3=O)CC2)CC1,374.25505,[M+H]+,45.0,test,CCN1CCN(CC#CCOC2CCN(c3nccn(C)c3=O)CC2)CC1 +540991,CCN1CCN(CC#CCOC2CCN(c3nccn(C)c3=O)CC2)CC1,374.25505,[M+H]+,60.0,test,CCN1CCN(CC#CCOC2CCN(c3nccn(C)c3=O)CC2)CC1 +540992,CCN1CCN(CC#CCOC2CCN(c3nccn(C)c3=O)CC2)CC1,374.25505,[M+H]+,20.0,test,CCN1CCN(CC#CCOC2CCN(c3nccn(C)c3=O)CC2)CC1 +540993,COc1cc(CN(CCO)C(=O)CC2CCCCCC2)c(OC)cc1,350.23258,[M+H]+,20.0,test,COc1ccc(OC)c(CN(CCO)C(=O)CC2CCCCCC2)c1 +540994,COc1cc(CN(CCO)C(=O)CC2CCCCCC2)c(OC)cc1,350.23258,[M+H]+,20.0,test,COc1ccc(OC)c(CN(CCO)C(=O)CC2CCCCCC2)c1 +540995,COc1cc(CN(CCO)C(=O)CC2CCCCCC2)c(OC)cc1,350.23258,[M+H]+,60.0,test,COc1ccc(OC)c(CN(CCO)C(=O)CC2CCCCCC2)c1 +540996,COc1cc(CN(CCO)C(=O)CC2CCCCCC2)c(OC)cc1,350.23258,[M+H]+,15.0,test,COc1ccc(OC)c(CN(CCO)C(=O)CC2CCCCCC2)c1 +540997,COc1cc(CN(CCO)C(=O)CC2CCCCCC2)c(OC)cc1,350.23258,[M+H]+,20.0,test,COc1ccc(OC)c(CN(CCO)C(=O)CC2CCCCCC2)c1 +540998,COc1c(OC)cc(CCO[C@@H]2CCCC[C@H]2N2CC[C@@H](O)C2)cc1,350.23258,[M+H]+,20.0,test,COc1ccc(CCO[C@@H]2CCCC[C@H]2N2CC[C@@H](O)C2)cc1OC +540999,COc1c(OC)cc(CCO[C@@H]2CCCC[C@H]2N2CC[C@@H](O)C2)cc1,350.23258,[M+H]+,20.0,test,COc1ccc(CCO[C@@H]2CCCC[C@H]2N2CC[C@@H](O)C2)cc1OC +541000,COc1c(OC)cc(CCO[C@@H]2CCCC[C@H]2N2CC[C@@H](O)C2)cc1,350.23258,[M+H]+,60.0,test,COc1ccc(CCO[C@@H]2CCCC[C@H]2N2CC[C@@H](O)C2)cc1OC +541001,COc1c(OC)cc(CCO[C@@H]2CCCC[C@H]2N2CC[C@@H](O)C2)cc1,350.23258,[M+H]+,20.0,test,COc1ccc(CCO[C@@H]2CCCC[C@H]2N2CC[C@@H](O)C2)cc1OC +541002,COc1c(OC)cc(CCO[C@@H]2CCCC[C@H]2N2CC[C@@H](O)C2)cc1,350.23258,[M+H]+,45.0,test,COc1ccc(CCO[C@@H]2CCCC[C@H]2N2CC[C@@H](O)C2)cc1OC +541003,COc1c(OC)cc(CCO[C@@H]2CCCC[C@H]2N2CC[C@@H](O)C2)cc1,350.23258,[M+H]+,60.0,test,COc1ccc(CCO[C@@H]2CCCC[C@H]2N2CC[C@@H](O)C2)cc1OC +541004,COc1c(OC)cc(CCO[C@@H]2CCCC[C@H]2N2CC[C@@H](O)C2)cc1,350.23258,[M+H]+,20.0,test,COc1ccc(CCO[C@@H]2CCCC[C@H]2N2CC[C@@H](O)C2)cc1OC +541005,COc1c(OC)cc(CCO[C@@H]2CCCC[C@H]2N2CC[C@@H](O)C2)cc1,350.23258,[M+H]+,45.0,test,COc1ccc(CCO[C@@H]2CCCC[C@H]2N2CC[C@@H](O)C2)cc1OC +541006,COc1c(OC)cc(CCO[C@@H]2CCCC[C@H]2N2CC[C@@H](O)C2)cc1,350.23258,[M+H]+,20.0,test,COc1ccc(CCO[C@@H]2CCCC[C@H]2N2CC[C@@H](O)C2)cc1OC +541007,COc1c(OC)cc(CCO[C@@H]2CCCC[C@H]2N2CC[C@@H](O)C2)cc1,350.23258,[M+H]+,20.0,test,COc1ccc(CCO[C@@H]2CCCC[C@H]2N2CC[C@@H](O)C2)cc1OC +541008,COc1c(OC)cc(CCO[C@@H]2CCCC[C@H]2N2CC[C@@H](O)C2)cc1,350.23258,[M+H]+,60.0,test,COc1ccc(CCO[C@@H]2CCCC[C@H]2N2CC[C@@H](O)C2)cc1OC +541009,COc1c(OC)cc(CCO[C@@H]2CCCC[C@H]2N2CC[C@@H](O)C2)cc1,350.23258,[M+H]+,20.0,test,COc1ccc(CCO[C@@H]2CCCC[C@H]2N2CC[C@@H](O)C2)cc1OC +541010,COc1c(OC)cc(CCO[C@@H]2CCCC[C@H]2N2CC[C@@H](O)C2)cc1,350.23258,[M+H]+,45.0,test,COc1ccc(CCO[C@@H]2CCCC[C@H]2N2CC[C@@H](O)C2)cc1OC +541011,COc1c(OC)cc(CCO[C@@H]2CCCC[C@H]2N2CC[C@@H](O)C2)cc1,350.23258,[M+H]+,60.0,test,COc1ccc(CCO[C@@H]2CCCC[C@H]2N2CC[C@@H](O)C2)cc1OC +541012,COc1c(OC)cc(CCO[C@@H]2CCCC[C@H]2N2CC[C@@H](O)C2)cc1,350.23258,[M+H]+,20.0,test,COc1ccc(CCO[C@@H]2CCCC[C@H]2N2CC[C@@H](O)C2)cc1OC +541013,COc1c(OC)cc(CCO[C@@H]2CCCC[C@H]2N2CC[C@@H](O)C2)cc1,350.23258,[M+H]+,45.0,test,COc1ccc(CCO[C@@H]2CCCC[C@H]2N2CC[C@@H](O)C2)cc1OC +541014,CCN(CC)CCOC(=O)C1(c2cc(OC)c(OC)cc2)CCCC1,350.23258,[M+H]+,20.0,test,CCN(CC)CCOC(=O)C1(c2ccc(OC)c(OC)c2)CCCC1 +541015,CCN(CC)CCOC(=O)C1(c2cc(OC)c(OC)cc2)CCCC1,350.23258,[M+H]+,20.0,test,CCN(CC)CCOC(=O)C1(c2ccc(OC)c(OC)c2)CCCC1 +541016,CCN(CC)CCOC(=O)C1(c2cc(OC)c(OC)cc2)CCCC1,350.23258,[M+H]+,60.0,test,CCN(CC)CCOC(=O)C1(c2ccc(OC)c(OC)c2)CCCC1 +541017,CCN(CC)CCOC(=O)C1(c2cc(OC)c(OC)cc2)CCCC1,350.23258,[M+H]+,30.0,test,CCN(CC)CCOC(=O)C1(c2ccc(OC)c(OC)c2)CCCC1 +541018,CCN(CC)CCOC(=O)C1(c2cc(OC)c(OC)cc2)CCCC1,350.23258,[M+H]+,20.0,test,CCN(CC)CCOC(=O)C1(c2ccc(OC)c(OC)c2)CCCC1 +541019,CCN(CC)CCOC(=O)C1(c2cc(OC)c(OC)cc2)CCCC1,350.23258,[M+H]+,60.0,test,CCN(CC)CCOC(=O)C1(c2ccc(OC)c(OC)c2)CCCC1 +541020,CCN(CC)CCOC(=O)C1(c2cc(OC)c(OC)cc2)CCCC1,350.23258,[M+H]+,30.0,test,CCN(CC)CCOC(=O)C1(c2ccc(OC)c(OC)c2)CCCC1 +541021,CCN(CC)CCOC(=O)C1(c2cc(OC)c(OC)cc2)CCCC1,350.23258,[M+H]+,20.0,test,CCN(CC)CCOC(=O)C1(c2ccc(OC)c(OC)c2)CCCC1 +541022,CCOc1cc(C(=O)NC2CCCCC2C)cc(OCC)c1OCC,384.19471,[M+Cl]-,20.0,test,CCOc1cc(C(=O)NC2CCCCC2C)cc(OCC)c1OCC +541023,CCOc1cc(C(=O)NC2CCCCC2C)cc(OCC)c1OCC,384.19471,[M+Cl]-,60.0,test,CCOc1cc(C(=O)NC2CCCCC2C)cc(OCC)c1OCC +541024,CCOc1cc(C(=O)NC2CCCCC2C)cc(OCC)c1OCC,394.22351,[M+FA]-,20.0,test,CCOc1cc(C(=O)NC2CCCCC2C)cc(OCC)c1OCC +541025,CCOc1cc(C(=O)NC2CCCCC2C)cc(OCC)c1OCC,394.22351,[M+FA]-,60.0,test,CCOc1cc(C(=O)NC2CCCCC2C)cc(OCC)c1OCC +541026,CCOc1cc(C(=O)NC2CCCCC2C)cc(OCC)c1OCC,394.22351,[M+FA]-,15.0,test,CCOc1cc(C(=O)NC2CCCCC2C)cc(OCC)c1OCC +541027,CCOc1cc(C(=O)NC2CCCCC2C)cc(OCC)c1OCC,394.22351,[M+FA]-,20.0,test,CCOc1cc(C(=O)NC2CCCCC2C)cc(OCC)c1OCC +541028,CCN(CC)CCOC(=O)C1(c2ccc(OC)c(OC)c2)CCCC1,350.23258,[M+H]+,20.0,test,CCN(CC)CCOC(=O)C1(c2ccc(OC)c(OC)c2)CCCC1 +541029,CCN(CC)CCOC(=O)C1(c2ccc(OC)c(OC)c2)CCCC1,350.23258,[M+H]+,20.0,test,CCN(CC)CCOC(=O)C1(c2ccc(OC)c(OC)c2)CCCC1 +541030,CCN(CC)CCOC(=O)C1(c2ccc(OC)c(OC)c2)CCCC1,350.23258,[M+H]+,60.0,test,CCN(CC)CCOC(=O)C1(c2ccc(OC)c(OC)c2)CCCC1 +541031,CCN(CC)CCOC(=O)C1(c2ccc(OC)c(OC)c2)CCCC1,350.23258,[M+H]+,30.0,test,CCN(CC)CCOC(=O)C1(c2ccc(OC)c(OC)c2)CCCC1 +541032,CCN(CC)CCOC(=O)C1(c2ccc(OC)c(OC)c2)CCCC1,350.23258,[M+H]+,20.0,test,CCN(CC)CCOC(=O)C1(c2ccc(OC)c(OC)c2)CCCC1 +541033,CCN(CC)CCOC(=O)C1(c2ccc(OC)c(OC)c2)CCCC1,350.23258,[M+H]+,60.0,test,CCN(CC)CCOC(=O)C1(c2ccc(OC)c(OC)c2)CCCC1 +541034,CCN(CC)CCOC(=O)C1(c2ccc(OC)c(OC)c2)CCCC1,350.23258,[M+H]+,20.0,test,CCN(CC)CCOC(=O)C1(c2ccc(OC)c(OC)c2)CCCC1 +541035,CCN(CC)CCOC(=O)C1(c2ccc(OC)c(OC)c2)CCCC1,350.23258,[M+H]+,30.0,test,CCN(CC)CCOC(=O)C1(c2ccc(OC)c(OC)c2)CCCC1 +541036,CCOc1cc(C(=O)NC2CCCCC2C)cc(OCC)c1OCC,350.23258,[M+H]+,20.0,test,CCOc1cc(C(=O)NC2CCCCC2C)cc(OCC)c1OCC +541037,CCOc1cc(C(=O)NC2CCCCC2C)cc(OCC)c1OCC,350.23258,[M+H]+,20.0,test,CCOc1cc(C(=O)NC2CCCCC2C)cc(OCC)c1OCC +541038,CCOc1cc(C(=O)NC2CCCCC2C)cc(OCC)c1OCC,350.23258,[M+H]+,60.0,test,CCOc1cc(C(=O)NC2CCCCC2C)cc(OCC)c1OCC +541039,CCOc1cc(C(=O)NC2CCCCC2C)cc(OCC)c1OCC,350.23258,[M+H]+,30.0,test,CCOc1cc(C(=O)NC2CCCCC2C)cc(OCC)c1OCC +541040,CCOc1cc(C(=O)NC2CCCCC2C)cc(OCC)c1OCC,350.23258,[M+H]+,20.0,test,CCOc1cc(C(=O)NC2CCCCC2C)cc(OCC)c1OCC +541041,CCOc1cc(C(=O)NC2CCCCC2C)cc(OCC)c1OCC,350.23258,[M+H]+,45.0,test,CCOc1cc(C(=O)NC2CCCCC2C)cc(OCC)c1OCC +541042,CCOc1cc(C(=O)NC2CCCCC2C)cc(OCC)c1OCC,350.23258,[M+H]+,60.0,test,CCOc1cc(C(=O)NC2CCCCC2C)cc(OCC)c1OCC +541043,CCOc1cc(C(=O)NC2CCCCC2C)cc(OCC)c1OCC,350.23258,[M+H]+,20.0,test,CCOc1cc(C(=O)NC2CCCCC2C)cc(OCC)c1OCC +541044,CN1CC(c2nc(N)ncc2)C2(C1)CN(C(=O)C(C)(C)CN1CCOCC1)C2,389.26595,[M+H]+,20.0,test,CN1CC(c2ccnc(N)n2)C2(C1)CN(C(=O)C(C)(C)CN1CCOCC1)C2 +541045,CN1CC(c2nc(N)ncc2)C2(C1)CN(C(=O)C(C)(C)CN1CCOCC1)C2,389.26595,[M+H]+,20.0,test,CN1CC(c2ccnc(N)n2)C2(C1)CN(C(=O)C(C)(C)CN1CCOCC1)C2 +541046,CN1CC(c2nc(N)ncc2)C2(C1)CN(C(=O)C(C)(C)CN1CCOCC1)C2,389.26595,[M+H]+,60.0,test,CN1CC(c2ccnc(N)n2)C2(C1)CN(C(=O)C(C)(C)CN1CCOCC1)C2 +541047,CN1CC(c2nc(N)ncc2)C2(C1)CN(C(=O)C(C)(C)CN1CCOCC1)C2,389.26595,[M+H]+,20.0,test,CN1CC(c2ccnc(N)n2)C2(C1)CN(C(=O)C(C)(C)CN1CCOCC1)C2 +541048,CN1CC(c2nc(N)ncc2)C2(C1)CN(C(=O)C(C)(C)CN1CCOCC1)C2,389.26595,[M+H]+,45.0,test,CN1CC(c2ccnc(N)n2)C2(C1)CN(C(=O)C(C)(C)CN1CCOCC1)C2 +541049,CN1CC(c2nc(N)ncc2)C2(C1)CN(C(=O)C(C)(C)CN1CCOCC1)C2,389.26595,[M+H]+,60.0,test,CN1CC(c2ccnc(N)n2)C2(C1)CN(C(=O)C(C)(C)CN1CCOCC1)C2 +541050,CN1CC(c2nc(N)ncc2)C2(C1)CN(C(=O)C(C)(C)CN1CCOCC1)C2,389.26595,[M+H]+,20.0,test,CN1CC(c2ccnc(N)n2)C2(C1)CN(C(=O)C(C)(C)CN1CCOCC1)C2 +541051,CN1CC(c2nc(N)ncc2)C2(C1)CN(C(=O)C(C)(C)CN1CCOCC1)C2,389.26595,[M+H]+,45.0,test,CN1CC(c2ccnc(N)n2)C2(C1)CN(C(=O)C(C)(C)CN1CCOCC1)C2 +541052,CCN(CC)CCOCCOC(=O)C(CC)(CC)c1ccccc1,336.25332,[M+H]+,20.0,test,CCN(CC)CCOCCOC(=O)C(CC)(CC)c1ccccc1 +541053,CCN(CC)CCOCCOC(=O)C(CC)(CC)c1ccccc1,336.25332,[M+H]+,20.0,test,CCN(CC)CCOCCOC(=O)C(CC)(CC)c1ccccc1 +541054,CCN(CC)CCOCCOC(=O)C(CC)(CC)c1ccccc1,336.25332,[M+H]+,60.0,test,CCN(CC)CCOCCOC(=O)C(CC)(CC)c1ccccc1 +541055,CCN(CC)CCOCCOC(=O)C(CC)(CC)c1ccccc1,336.25332,[M+H]+,20.0,test,CCN(CC)CCOCCOC(=O)C(CC)(CC)c1ccccc1 +541056,CCN(CC)CCOCCOC(=O)C(CC)(CC)c1ccccc1,336.25332,[M+H]+,45.0,test,CCN(CC)CCOCCOC(=O)C(CC)(CC)c1ccccc1 +541057,CCN(CC)CCOCCOC(=O)C(CC)(CC)c1ccccc1,336.25332,[M+H]+,60.0,test,CCN(CC)CCOCCOC(=O)C(CC)(CC)c1ccccc1 +541058,CCN(CC)CCOCCOC(=O)C(CC)(CC)c1ccccc1,336.25332,[M+H]+,20.0,test,CCN(CC)CCOCCOC(=O)C(CC)(CC)c1ccccc1 +541059,CCN(CC)CCOCCOC(=O)C(CC)(CC)c1ccccc1,336.25332,[M+H]+,45.0,test,CCN(CC)CCOCCOC(=O)C(CC)(CC)c1ccccc1 +541060,CCN(CC)CCOCCOC(=O)C(CC)(CC)c1ccccc1,336.25332,[M+H]+,20.0,test,CCN(CC)CCOCCOC(=O)C(CC)(CC)c1ccccc1 +541061,CCN(CC)CCOCCOC(=O)C(CC)(CC)c1ccccc1,336.25332,[M+H]+,20.0,test,CCN(CC)CCOCCOC(=O)C(CC)(CC)c1ccccc1 +541062,CCN(CC)CCOCCOC(=O)C(CC)(CC)c1ccccc1,336.25332,[M+H]+,60.0,test,CCN(CC)CCOCCOC(=O)C(CC)(CC)c1ccccc1 +541063,CCN(CC)CCOCCOC(=O)C(CC)(CC)c1ccccc1,336.25332,[M+H]+,30.0,test,CCN(CC)CCOCCOC(=O)C(CC)(CC)c1ccccc1 +541064,CCN(CC)CCOCCOC(=O)C(CC)(CC)c1ccccc1,336.25332,[M+H]+,20.0,test,CCN(CC)CCOCCOC(=O)C(CC)(CC)c1ccccc1 +541065,CCN(CC)CCOCCOC(=O)C(CC)(CC)c1ccccc1,336.25332,[M+H]+,60.0,test,CCN(CC)CCOCCOC(=O)C(CC)(CC)c1ccccc1 +541066,CCN(CC)CCOCCOC(=O)C(CC)(CC)c1ccccc1,336.25332,[M+H]+,30.0,test,CCN(CC)CCOCCOC(=O)C(CC)(CC)c1ccccc1 +541067,CCN(CC)CCOCCOC(=O)C(CC)(CC)c1ccccc1,336.25332,[M+H]+,20.0,test,CCN(CC)CCOCCOC(=O)C(CC)(CC)c1ccccc1 +541068,CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O,353.23335,[M-H]-,20.0,test,CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O +541069,CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O,353.23335,[M-H]-,20.0,test,CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O +541070,CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O,353.23335,[M-H]-,60.0,test,CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O +541071,CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O,353.23335,[M-H]-,30.0,test,CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O +541072,CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O,353.23335,[M-H]-,20.0,test,CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O +541073,CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O,389.21003,[M+Cl]-,20.0,test,CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O +541074,CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O,389.21003,[M+Cl]-,20.0,test,CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O +541075,CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O,389.21003,[M+Cl]-,15.0,test,CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O +541076,CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O,389.21003,[M+Cl]-,20.0,test,CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O +541077,CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O,353.23335,[M-H]-,20.0,test,CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O +541078,CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O,353.23335,[M-H]-,20.0,test,CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O +541079,CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O,353.23335,[M-H]-,60.0,test,CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O +541080,CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O,353.23335,[M-H]-,30.0,test,CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O +541081,CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O,353.23335,[M-H]-,20.0,test,CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O +541082,CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O,353.23335,[M-H]-,60.0,test,CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O +541083,CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O,353.23335,[M-H]-,30.0,test,CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O +541084,CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O,353.23335,[M-H]-,20.0,test,CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O +541085,CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O,353.23335,[M-H]-,20.0,test,CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O +541086,CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O,353.23335,[M-H]-,20.0,test,CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O +541087,CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O,353.23335,[M-H]-,60.0,test,CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O +541088,CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O,353.23335,[M-H]-,30.0,test,CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O +541089,CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O,353.23335,[M-H]-,20.0,test,CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O +541090,CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O,353.23335,[M-H]-,60.0,test,CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O +541091,CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O,353.23335,[M-H]-,30.0,test,CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O +541092,CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O,353.23335,[M-H]-,20.0,test,CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O +541093,CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O,389.21003,[M+Cl]-,20.0,test,CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O +541094,CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O,389.21003,[M+Cl]-,20.0,test,CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O +541095,CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O,389.21003,[M+Cl]-,60.0,test,CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O +541096,CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O,389.21003,[M+Cl]-,15.0,test,CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O +541097,CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O,389.21003,[M+Cl]-,20.0,test,CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O +541098,CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O,319.22678,[M+H-2H2O]+,20.0,test,CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O +541099,CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O,319.22678,[M+H-2H2O]+,20.0,test,CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O +541100,CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O,319.22678,[M+H-2H2O]+,60.0,test,CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O +541101,CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O,319.22678,[M+H-2H2O]+,15.0,test,CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O +541102,CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O,319.22678,[M+H-2H2O]+,20.0,test,CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O +541103,CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O,319.22678,[M+H-2H2O]+,20.0,test,CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O +541104,CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O,319.22678,[M+H-2H2O]+,20.0,test,CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O +541105,CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O,319.22678,[M+H-2H2O]+,60.0,test,CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O +541106,CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O,319.22678,[M+H-2H2O]+,15.0,test,CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O +541107,CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O,319.22678,[M+H-2H2O]+,20.0,test,CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O +541108,CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O,337.23734,[M+H-H2O]+,15.0,test,CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O +541109,CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O,337.23734,[M+H-H2O]+,15.0,test,CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O +541110,CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O,337.23734,[M+H-H2O]+,20.0,test,CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O +541111,CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O,337.23734,[M+H-H2O]+,60.0,test,CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O +541112,CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O,337.23734,[M+H-H2O]+,15.0,test,CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O +541113,CC1CCC2(CO)C(C(=O)O)=CCCC2C1(C)CCC(CO)CCO,353.23335,[M-H]-,20.0,test,CC1CCC2(CO)C(C(=O)O)=CCCC2C1(C)CCC(CO)CCO +541114,CC1CCC2(CO)C(C(=O)O)=CCCC2C1(C)CCC(CO)CCO,353.23335,[M-H]-,20.0,test,CC1CCC2(CO)C(C(=O)O)=CCCC2C1(C)CCC(CO)CCO +541115,CC1CCC2(CO)C(C(=O)O)=CCCC2C1(C)CCC(CO)CCO,353.23335,[M-H]-,60.0,test,CC1CCC2(CO)C(C(=O)O)=CCCC2C1(C)CCC(CO)CCO +541116,CC1CCC2(CO)C(C(=O)O)=CCCC2C1(C)CCC(CO)CCO,353.23335,[M-H]-,20.0,test,CC1CCC2(CO)C(C(=O)O)=CCCC2C1(C)CCC(CO)CCO +541117,CC1CCC2(CO)C(C(=O)O)=CCCC2C1(C)CCC(CO)CCO,353.23335,[M-H]-,45.0,test,CC1CCC2(CO)C(C(=O)O)=CCCC2C1(C)CCC(CO)CCO +541118,CC1CCC2(CO)C(C(=O)O)=CCCC2C1(C)CCC(CO)CCO,389.21003,[M+Cl]-,20.0,test,CC1CCC2(CO)C(C(=O)O)=CCCC2C1(C)CCC(CO)CCO +541119,CC1CCC2(CO)C(C(=O)O)=CCCC2C1(C)CCC(CO)CCO,389.21003,[M+Cl]-,20.0,test,CC1CCC2(CO)C(C(=O)O)=CCCC2C1(C)CCC(CO)CCO +541120,CC1CCC2(CO)C(C(=O)O)=CCCC2C1(C)CCC(CO)CCO,389.21003,[M+Cl]-,60.0,test,CC1CCC2(CO)C(C(=O)O)=CCCC2C1(C)CCC(CO)CCO +541121,CC1CCC2(CO)C(C(=O)O)=CCCC2C1(C)CCC(CO)CCO,389.21003,[M+Cl]-,30.0,test,CC1CCC2(CO)C(C(=O)O)=CCCC2C1(C)CCC(CO)CCO +541122,CC1CCC2(CO)C(C(=O)O)=CCCC2C1(C)CCC(CO)CCO,389.21003,[M+Cl]-,20.0,test,CC1CCC2(CO)C(C(=O)O)=CCCC2C1(C)CCC(CO)CCO +541123,CC1CCC2(CO)C(C(=O)O)=CCCC2C1(C)CCC(CO)CCO,399.23883,[M+FA]-,20.0,test,CC1CCC2(CO)C(C(=O)O)=CCCC2C1(C)CCC(CO)CCO +541124,CC1CCC2(CO)C(C(=O)O)=CCCC2C1(C)CCC(CO)CCO,399.23883,[M+FA]-,20.0,test,CC1CCC2(CO)C(C(=O)O)=CCCC2C1(C)CCC(CO)CCO +541125,CC1CCC2(CO)C(C(=O)O)=CCCC2C1(C)CCC(CO)CCO,399.23883,[M+FA]-,60.0,test,CC1CCC2(CO)C(C(=O)O)=CCCC2C1(C)CCC(CO)CCO +541126,CC1CCC2(CO)C(C(=O)O)=CCCC2C1(C)CCC(CO)CCO,399.23883,[M+FA]-,15.0,test,CC1CCC2(CO)C(C(=O)O)=CCCC2C1(C)CCC(CO)CCO +541127,CC1CCC2(CO)C(C(=O)O)=CCCC2C1(C)CCC(CO)CCO,399.23883,[M+FA]-,20.0,test,CC1CCC2(CO)C(C(=O)O)=CCCC2C1(C)CCC(CO)CCO +541128,CC1CCC2(CO)C(C(=O)O)=CCCC2C1(C)CCC(CO)CCO,355.2479,[M+H]+,20.0,test,CC1CCC2(CO)C(C(=O)O)=CCCC2C1(C)CCC(CO)CCO +541129,CC1CCC2(CO)C(C(=O)O)=CCCC2C1(C)CCC(CO)CCO,355.2479,[M+H]+,20.0,test,CC1CCC2(CO)C(C(=O)O)=CCCC2C1(C)CCC(CO)CCO +541130,CC1CCC2(CO)C(C(=O)O)=CCCC2C1(C)CCC(CO)CCO,355.2479,[M+H]+,60.0,test,CC1CCC2(CO)C(C(=O)O)=CCCC2C1(C)CCC(CO)CCO +541131,CC1CCC2(CO)C(C(=O)O)=CCCC2C1(C)CCC(CO)CCO,355.2479,[M+H]+,15.0,test,CC1CCC2(CO)C(C(=O)O)=CCCC2C1(C)CCC(CO)CCO +541132,CC1CCC2(CO)C(C(=O)O)=CCCC2C1(C)CCC(CO)CCO,355.2479,[M+H]+,20.0,test,CC1CCC2(CO)C(C(=O)O)=CCCC2C1(C)CCC(CO)CCO +541133,CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O,353.23335,[M-H]-,20.0,test,CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +541134,CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O,353.23335,[M-H]-,20.0,test,CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +541135,CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O,353.23335,[M-H]-,60.0,test,CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +541136,CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O,353.23335,[M-H]-,15.0,test,CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +541137,CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O,353.23335,[M-H]-,20.0,test,CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +541138,CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O,353.23335,[M-H]-,20.0,test,CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +541139,CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O,353.23335,[M-H]-,15.0,test,CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +541140,CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O,353.23335,[M-H]-,60.0,test,CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O +541141,O=C(NCC1(N2CCCCC2)CCCCC1)N1C2CCC1CC(O)C2,350.2802,[M+H]+,20.0,test,O=C(NCC1(N2CCCCC2)CCCCC1)N1C2CCC1CC(O)C2 +541142,O=C(NCC1(N2CCCCC2)CCCCC1)N1C2CCC1CC(O)C2,350.2802,[M+H]+,20.0,test,O=C(NCC1(N2CCCCC2)CCCCC1)N1C2CCC1CC(O)C2 +541143,O=C(NCC1(N2CCCCC2)CCCCC1)N1C2CCC1CC(O)C2,350.2802,[M+H]+,15.0,test,O=C(NCC1(N2CCCCC2)CCCCC1)N1C2CCC1CC(O)C2 +541144,O=C(NCC1(N2CCCCC2)CCCCC1)N1C2CCC1CC(O)C2,350.2802,[M+H]+,60.0,test,O=C(NCC1(N2CCCCC2)CCCCC1)N1C2CCC1CC(O)C2 +541145,O=C(NCC1(N2CCCCC2)CCCCC1)N1C2CCC1CC(O)C2,350.2802,[M+H]+,20.0,test,O=C(NCC1(N2CCCCC2)CCCCC1)N1C2CCC1CC(O)C2 +541146,O=C(NCC1(N2CCCCC2)CCCCC1)N1C2CCC1CC(O)C2,350.2802,[M+H]+,45.0,test,O=C(NCC1(N2CCCCC2)CCCCC1)N1C2CCC1CC(O)C2 +541147,O=C(NCC1(N2CCCCC2)CCCCC1)N1C2CCC1CC(O)C2,350.2802,[M+H]+,60.0,test,O=C(NCC1(N2CCCCC2)CCCCC1)N1C2CCC1CC(O)C2 +541148,O=C(NCC1(N2CCCCC2)CCCCC1)N1C2CCC1CC(O)C2,350.2802,[M+H]+,20.0,test,O=C(NCC1(N2CCCCC2)CCCCC1)N1C2CCC1CC(O)C2 +541149,CC(=O)N1CCC(CC(=O)N2CCCCC2CCN2CCCC2)CC1,350.2802,[M+H]+,20.0,test,CC(=O)N1CCC(CC(=O)N2CCCCC2CCN2CCCC2)CC1 +541150,CC(=O)N1CCC(CC(=O)N2CCCCC2CCN2CCCC2)CC1,350.2802,[M+H]+,20.0,test,CC(=O)N1CCC(CC(=O)N2CCCCC2CCN2CCCC2)CC1 +541151,CC(=O)N1CCC(CC(=O)N2CCCCC2CCN2CCCC2)CC1,350.2802,[M+H]+,45.0,test,CC(=O)N1CCC(CC(=O)N2CCCCC2CCN2CCCC2)CC1 +541152,CC(=O)N1CCC(CC(=O)N2CCCCC2CCN2CCCC2)CC1,350.2802,[M+H]+,60.0,test,CC(=O)N1CCC(CC(=O)N2CCCCC2CCN2CCCC2)CC1 +541153,CC(=O)N1CCC(CC(=O)N2CCCCC2CCN2CCCC2)CC1,350.2802,[M+H]+,20.0,test,CC(=O)N1CCC(CC(=O)N2CCCCC2CCN2CCCC2)CC1 +541154,CC(=O)N1CCC(CC(=O)N2CCCCC2CCN2CCCC2)CC1,350.2802,[M+H]+,60.0,test,CC(=O)N1CCC(CC(=O)N2CCCCC2CCN2CCCC2)CC1 +541155,CC(=O)N1CCC(CC(=O)N2CCCCC2CCN2CCCC2)CC1,350.2802,[M+H]+,45.0,test,CC(=O)N1CCC(CC(=O)N2CCCCC2CCN2CCCC2)CC1 +541156,CC(=O)N1CCC(CC(=O)N2CCCCC2CCN2CCCC2)CC1,350.2802,[M+H]+,20.0,test,CC(=O)N1CCC(CC(=O)N2CCCCC2CCN2CCCC2)CC1 +541157,O=C1OC2(c3cc(I)c(O)c(I)c3Oc3c(I)c(O)c(I)cc32)c2c1c(Cl)c(Cl)c(Cl)c2Cl,970.4919,[M-H]-,20.0,test,O=C1OC2(c3cc(I)c(O)c(I)c3Oc3c2cc(I)c(O)c3I)c2c(Cl)c(Cl)c(Cl)c(Cl)c21 +541158,O=C1OC2(c3cc(I)c(O)c(I)c3Oc3c(I)c(O)c(I)cc32)c2c1c(Cl)c(Cl)c(Cl)c2Cl,970.4919,[M-H]-,20.0,test,O=C1OC2(c3cc(I)c(O)c(I)c3Oc3c2cc(I)c(O)c3I)c2c(Cl)c(Cl)c(Cl)c(Cl)c21 +541159,O=C1OC2(c3cc(I)c(O)c(I)c3Oc3c(I)c(O)c(I)cc32)c2c1c(Cl)c(Cl)c(Cl)c2Cl,970.4919,[M-H]-,60.0,test,O=C1OC2(c3cc(I)c(O)c(I)c3Oc3c2cc(I)c(O)c3I)c2c(Cl)c(Cl)c(Cl)c(Cl)c21 +541160,O=C1OC2(c3cc(I)c(O)c(I)c3Oc3c(I)c(O)c(I)cc32)c2c1c(Cl)c(Cl)c(Cl)c2Cl,970.4919,[M-H]-,30.0,test,O=C1OC2(c3cc(I)c(O)c(I)c3Oc3c2cc(I)c(O)c3I)c2c(Cl)c(Cl)c(Cl)c(Cl)c21 +541161,O=C1OC2(c3cc(I)c(O)c(I)c3Oc3c(I)c(O)c(I)cc32)c2c1c(Cl)c(Cl)c(Cl)c2Cl,970.4919,[M-H]-,20.0,test,O=C1OC2(c3cc(I)c(O)c(I)c3Oc3c2cc(I)c(O)c3I)c2c(Cl)c(Cl)c(Cl)c(Cl)c21 +541162,O=C1OC2(c3cc(I)c(O)c(I)c3Oc3c(I)c(O)c(I)cc32)c2c1c(Cl)c(Cl)c(Cl)c2Cl,970.4919,[M-H]-,60.0,test,O=C1OC2(c3cc(I)c(O)c(I)c3Oc3c2cc(I)c(O)c3I)c2c(Cl)c(Cl)c(Cl)c(Cl)c21 +541163,O=C1OC2(c3cc(I)c(O)c(I)c3Oc3c(I)c(O)c(I)cc32)c2c1c(Cl)c(Cl)c(Cl)c2Cl,970.4919,[M-H]-,30.0,test,O=C1OC2(c3cc(I)c(O)c(I)c3Oc3c2cc(I)c(O)c3I)c2c(Cl)c(Cl)c(Cl)c(Cl)c21 +541164,O=C1OC2(c3cc(I)c(O)c(I)c3Oc3c(I)c(O)c(I)cc32)c2c1c(Cl)c(Cl)c(Cl)c2Cl,970.4919,[M-H]-,20.0,test,O=C1OC2(c3cc(I)c(O)c(I)c3Oc3c2cc(I)c(O)c3I)c2c(Cl)c(Cl)c(Cl)c(Cl)c21 +541165,O=C1OC2(c3cc(I)c(O)c(I)c3Oc3c(I)c(O)c(I)cc32)c2c1c(Cl)c(Cl)c(Cl)c2Cl,972.50645,[M+H]+,20.0,test,O=C1OC2(c3cc(I)c(O)c(I)c3Oc3c2cc(I)c(O)c3I)c2c(Cl)c(Cl)c(Cl)c(Cl)c21 +541166,COc1ccc(NC(=O)c2ccc(C#N)cc2)c(C(=O)Nc2ccc(Cl)cn2)c1,405.07599,[M-H]-,20.0,test,COc1ccc(NC(=O)c2ccc(C#N)cc2)c(C(=O)Nc2ccc(Cl)cn2)c1 +541167,COc1ccc(NC(=O)c2ccc(C#N)cc2)c(C(=O)Nc2ccc(Cl)cn2)c1,405.07599,[M-H]-,20.0,test,COc1ccc(NC(=O)c2ccc(C#N)cc2)c(C(=O)Nc2ccc(Cl)cn2)c1 +541168,COc1ccc(NC(=O)c2ccc(C#N)cc2)c(C(=O)Nc2ccc(Cl)cn2)c1,405.07599,[M-H]-,60.0,test,COc1ccc(NC(=O)c2ccc(C#N)cc2)c(C(=O)Nc2ccc(Cl)cn2)c1 +541169,COc1ccc(NC(=O)c2ccc(C#N)cc2)c(C(=O)Nc2ccc(Cl)cn2)c1,405.07599,[M-H]-,30.0,test,COc1ccc(NC(=O)c2ccc(C#N)cc2)c(C(=O)Nc2ccc(Cl)cn2)c1 +541170,COc1ccc(NC(=O)c2ccc(C#N)cc2)c(C(=O)Nc2ccc(Cl)cn2)c1,405.07599,[M-H]-,20.0,test,COc1ccc(NC(=O)c2ccc(C#N)cc2)c(C(=O)Nc2ccc(Cl)cn2)c1 +541171,COc1ccc(NC(=O)c2ccc(C#N)cc2)c(C(=O)Nc2ccc(Cl)cn2)c1,407.09054,[M+H]+,20.0,test,COc1ccc(NC(=O)c2ccc(C#N)cc2)c(C(=O)Nc2ccc(Cl)cn2)c1 +541172,COc1ccc(NC(=O)c2ccc(C#N)cc2)c(C(=O)Nc2ccc(Cl)cn2)c1,407.09054,[M+H]+,20.0,test,COc1ccc(NC(=O)c2ccc(C#N)cc2)c(C(=O)Nc2ccc(Cl)cn2)c1 +541173,COc1ccc(NC(=O)c2ccc(C#N)cc2)c(C(=O)Nc2ccc(Cl)cn2)c1,407.09054,[M+H]+,60.0,test,COc1ccc(NC(=O)c2ccc(C#N)cc2)c(C(=O)Nc2ccc(Cl)cn2)c1 +541174,COc1ccc(NC(=O)c2ccc(C#N)cc2)c(C(=O)Nc2ccc(Cl)cn2)c1,407.09054,[M+H]+,15.0,test,COc1ccc(NC(=O)c2ccc(C#N)cc2)c(C(=O)Nc2ccc(Cl)cn2)c1 +541175,COc1ccc(NC(=O)c2ccc(C#N)cc2)c(C(=O)Nc2ccc(Cl)cn2)c1,407.09054,[M+H]+,20.0,test,COc1ccc(NC(=O)c2ccc(C#N)cc2)c(C(=O)Nc2ccc(Cl)cn2)c1 +541176,COc1ccc(NC(=O)c2ccc(C#N)cc2)c(C(=O)Nc2ccc(Cl)cn2)c1,424.11709,[M+NH4]+,20.0,test,COc1ccc(NC(=O)c2ccc(C#N)cc2)c(C(=O)Nc2ccc(Cl)cn2)c1 +541177,COc1ccc(NC(=O)c2ccc(C#N)cc2)c(C(=O)Nc2ccc(Cl)cn2)c1,424.11709,[M+NH4]+,20.0,test,COc1ccc(NC(=O)c2ccc(C#N)cc2)c(C(=O)Nc2ccc(Cl)cn2)c1 +541178,COc1ccc(NC(=O)c2ccc(C#N)cc2)c(C(=O)Nc2ccc(Cl)cn2)c1,424.11709,[M+NH4]+,60.0,test,COc1ccc(NC(=O)c2ccc(C#N)cc2)c(C(=O)Nc2ccc(Cl)cn2)c1 +541179,COc1ccc(NC(=O)c2ccc(C#N)cc2)c(C(=O)Nc2ccc(Cl)cn2)c1,424.11709,[M+NH4]+,30.0,test,COc1ccc(NC(=O)c2ccc(C#N)cc2)c(C(=O)Nc2ccc(Cl)cn2)c1 +541180,COc1ccc(NC(=O)c2ccc(C#N)cc2)c(C(=O)Nc2ccc(Cl)cn2)c1,424.11709,[M+NH4]+,20.0,test,COc1ccc(NC(=O)c2ccc(C#N)cc2)c(C(=O)Nc2ccc(Cl)cn2)c1 +541181,COc1ccc(NC(=O)c2ccc(C#N)cc2)c(C(=O)Nc2ccc(Cl)cn2)c1,424.11709,[M+NH4]+,30.0,test,COc1ccc(NC(=O)c2ccc(C#N)cc2)c(C(=O)Nc2ccc(Cl)cn2)c1 +541182,COc1ccc(NC(=O)c2ccc(C#N)cc2)c(C(=O)Nc2ccc(Cl)cn2)c1,424.11709,[M+NH4]+,60.0,test,COc1ccc(NC(=O)c2ccc(C#N)cc2)c(C(=O)Nc2ccc(Cl)cn2)c1 +541183,COc1ccc(NC(=O)c2ccc(C#N)cc2)c(C(=O)Nc2ccc(Cl)cn2)c1,424.11709,[M+NH4]+,20.0,test,COc1ccc(NC(=O)c2ccc(C#N)cc2)c(C(=O)Nc2ccc(Cl)cn2)c1 +541184,O=c1c2cc(F)c(F)cc2nc(SCc2nc(Cc3cc(F)ccc3)no2)n1C1CC1,445.09406,[M+H]+,20.0,test,O=c1c2cc(F)c(F)cc2nc(SCc2nc(Cc3cccc(F)c3)no2)n1C1CC1 +541185,O=c1c2cc(F)c(F)cc2nc(SCc2nc(Cc3cc(F)ccc3)no2)n1C1CC1,445.09406,[M+H]+,20.0,test,O=c1c2cc(F)c(F)cc2nc(SCc2nc(Cc3cccc(F)c3)no2)n1C1CC1 +541186,O=c1c2cc(F)c(F)cc2nc(SCc2nc(Cc3cc(F)ccc3)no2)n1C1CC1,445.09406,[M+H]+,30.0,test,O=c1c2cc(F)c(F)cc2nc(SCc2nc(Cc3cccc(F)c3)no2)n1C1CC1 +541187,O=c1c2cc(F)c(F)cc2nc(SCc2nc(Cc3cc(F)ccc3)no2)n1C1CC1,445.09406,[M+H]+,60.0,test,O=c1c2cc(F)c(F)cc2nc(SCc2nc(Cc3cccc(F)c3)no2)n1C1CC1 +541188,O=c1c2cc(F)c(F)cc2nc(SCc2nc(Cc3cc(F)ccc3)no2)n1C1CC1,445.09406,[M+H]+,20.0,test,O=c1c2cc(F)c(F)cc2nc(SCc2nc(Cc3cccc(F)c3)no2)n1C1CC1 +541189,O=c1c(N=Nc2ccc(S(=O)(=O)O)cc2)c(-c2ccc([N+](=O)[O-])cc2)[nH]n1-c1ccccc1,464.06703,[M-H]-,20.0,test,O=c1c(N=Nc2ccc(S(=O)(=O)O)cc2)c(-c2ccc([N+](=O)[O-])cc2)[nH]n1-c1ccccc1 +541190,O=c1c(N=Nc2ccc(S(=O)(=O)O)cc2)c(-c2ccc([N+](=O)[O-])cc2)[nH]n1-c1ccccc1,464.06703,[M-H]-,20.0,test,O=c1c(N=Nc2ccc(S(=O)(=O)O)cc2)c(-c2ccc([N+](=O)[O-])cc2)[nH]n1-c1ccccc1 +541191,O=c1c(N=Nc2ccc(S(=O)(=O)O)cc2)c(-c2ccc([N+](=O)[O-])cc2)[nH]n1-c1ccccc1,464.06703,[M-H]-,60.0,test,O=c1c(N=Nc2ccc(S(=O)(=O)O)cc2)c(-c2ccc([N+](=O)[O-])cc2)[nH]n1-c1ccccc1 +541192,O=c1c(N=Nc2ccc(S(=O)(=O)O)cc2)c(-c2ccc([N+](=O)[O-])cc2)[nH]n1-c1ccccc1,464.06703,[M-H]-,20.0,test,O=c1c(N=Nc2ccc(S(=O)(=O)O)cc2)c(-c2ccc([N+](=O)[O-])cc2)[nH]n1-c1ccccc1 +541193,O=c1c(N=Nc2ccc(S(=O)(=O)O)cc2)c(-c2ccc([N+](=O)[O-])cc2)[nH]n1-c1ccccc1,464.06703,[M-H]-,45.0,test,O=c1c(N=Nc2ccc(S(=O)(=O)O)cc2)c(-c2ccc([N+](=O)[O-])cc2)[nH]n1-c1ccccc1 +541194,O=c1c(N=Nc2ccc(S(=O)(=O)O)cc2)c(-c2ccc([N+](=O)[O-])cc2)[nH]n1-c1ccccc1,464.06703,[M-H]-,60.0,test,O=c1c(N=Nc2ccc(S(=O)(=O)O)cc2)c(-c2ccc([N+](=O)[O-])cc2)[nH]n1-c1ccccc1 +541195,O=c1c(N=Nc2ccc(S(=O)(=O)O)cc2)c(-c2ccc([N+](=O)[O-])cc2)[nH]n1-c1ccccc1,464.06703,[M-H]-,20.0,test,O=c1c(N=Nc2ccc(S(=O)(=O)O)cc2)c(-c2ccc([N+](=O)[O-])cc2)[nH]n1-c1ccccc1 +541196,O=c1c(N=Nc2ccc(S(=O)(=O)O)cc2)c(-c2ccc([N+](=O)[O-])cc2)[nH]n1-c1ccccc1,464.06703,[M-H]-,45.0,test,O=c1c(N=Nc2ccc(S(=O)(=O)O)cc2)c(-c2ccc([N+](=O)[O-])cc2)[nH]n1-c1ccccc1 +541197,Cc1c(C(=O)Nc2nn(Cc3ccc(C(F)(F)F)cc3)c3ccccc23)cco1,400.12674,[M+H]+,20.0,test,Cc1occc1C(=O)Nc1nn(Cc2ccc(C(F)(F)F)cc2)c2ccccc12 +541198,Cc1c(C(=O)Nc2nn(Cc3ccc(C(F)(F)F)cc3)c3ccccc23)cco1,400.12674,[M+H]+,20.0,test,Cc1occc1C(=O)Nc1nn(Cc2ccc(C(F)(F)F)cc2)c2ccccc12 +541199,Cc1c(C(=O)Nc2nn(Cc3ccc(C(F)(F)F)cc3)c3ccccc23)cco1,400.12674,[M+H]+,60.0,test,Cc1occc1C(=O)Nc1nn(Cc2ccc(C(F)(F)F)cc2)c2ccccc12 +541200,Cc1c(C(=O)Nc2nn(Cc3ccc(C(F)(F)F)cc3)c3ccccc23)cco1,400.12674,[M+H]+,20.0,test,Cc1occc1C(=O)Nc1nn(Cc2ccc(C(F)(F)F)cc2)c2ccccc12 +541201,Cc1c(C(=O)Nc2nn(Cc3ccc(C(F)(F)F)cc3)c3ccccc23)cco1,400.12674,[M+H]+,45.0,test,Cc1occc1C(=O)Nc1nn(Cc2ccc(C(F)(F)F)cc2)c2ccccc12 +541202,Cc1c(C(=O)Nc2nn(Cc3ccc(C(F)(F)F)cc3)c3ccccc23)cco1,400.12674,[M+H]+,60.0,test,Cc1occc1C(=O)Nc1nn(Cc2ccc(C(F)(F)F)cc2)c2ccccc12 +541203,Cc1c(C(=O)Nc2nn(Cc3ccc(C(F)(F)F)cc3)c3ccccc23)cco1,400.12674,[M+H]+,20.0,test,Cc1occc1C(=O)Nc1nn(Cc2ccc(C(F)(F)F)cc2)c2ccccc12 +541204,Cc1c(C(=O)Nc2nn(Cc3ccc(C(F)(F)F)cc3)c3ccccc23)cco1,400.12674,[M+H]+,45.0,test,Cc1occc1C(=O)Nc1nn(Cc2ccc(C(F)(F)F)cc2)c2ccccc12 +541205,O=C(c1n[nH]c2ccccc12)N1CCCC1c1nc(-c2cccc(C(F)(F)F)c2)no1,426.11833,[M-H]-,20.0,test,O=C(c1n[nH]c2ccccc12)N1CCCC1c1nc(-c2cccc(C(F)(F)F)c2)no1 +541206,O=C(c1n[nH]c2ccccc12)N1CCCC1c1nc(-c2cccc(C(F)(F)F)c2)no1,426.11833,[M-H]-,20.0,test,O=C(c1n[nH]c2ccccc12)N1CCCC1c1nc(-c2cccc(C(F)(F)F)c2)no1 +541207,O=C(c1n[nH]c2ccccc12)N1CCCC1c1nc(-c2cccc(C(F)(F)F)c2)no1,426.11833,[M-H]-,60.0,test,O=C(c1n[nH]c2ccccc12)N1CCCC1c1nc(-c2cccc(C(F)(F)F)c2)no1 +541208,O=C(c1n[nH]c2ccccc12)N1CCCC1c1nc(-c2cccc(C(F)(F)F)c2)no1,426.11833,[M-H]-,30.0,test,O=C(c1n[nH]c2ccccc12)N1CCCC1c1nc(-c2cccc(C(F)(F)F)c2)no1 +541209,O=C(c1n[nH]c2ccccc12)N1CCCC1c1nc(-c2cccc(C(F)(F)F)c2)no1,426.11833,[M-H]-,20.0,test,O=C(c1n[nH]c2ccccc12)N1CCCC1c1nc(-c2cccc(C(F)(F)F)c2)no1 +541210,O=C(c1n[nH]c2ccccc12)N1CCCC1c1nc(-c2cccc(C(F)(F)F)c2)no1,426.11833,[M-H]-,30.0,test,O=C(c1n[nH]c2ccccc12)N1CCCC1c1nc(-c2cccc(C(F)(F)F)c2)no1 +541211,O=C(c1n[nH]c2ccccc12)N1CCCC1c1nc(-c2cccc(C(F)(F)F)c2)no1,426.11833,[M-H]-,60.0,test,O=C(c1n[nH]c2ccccc12)N1CCCC1c1nc(-c2cccc(C(F)(F)F)c2)no1 +541212,O=C(c1n[nH]c2ccccc12)N1CCCC1c1nc(-c2cccc(C(F)(F)F)c2)no1,426.11833,[M-H]-,20.0,test,O=C(c1n[nH]c2ccccc12)N1CCCC1c1nc(-c2cccc(C(F)(F)F)c2)no1 +541213,O=C(c1n[nH]c2ccccc12)N1CCCC1c1nc(-c2cccc(C(F)(F)F)c2)no1,462.09501,[M+Cl]-,20.0,test,O=C(c1n[nH]c2ccccc12)N1CCCC1c1nc(-c2cccc(C(F)(F)F)c2)no1 +541214,O=C(c1n[nH]c2ccccc12)N1CCCC1c1nc(-c2cccc(C(F)(F)F)c2)no1,462.09501,[M+Cl]-,20.0,test,O=C(c1n[nH]c2ccccc12)N1CCCC1c1nc(-c2cccc(C(F)(F)F)c2)no1 +541215,O=C(c1n[nH]c2ccccc12)N1CCCC1c1nc(-c2cccc(C(F)(F)F)c2)no1,462.09501,[M+Cl]-,60.0,test,O=C(c1n[nH]c2ccccc12)N1CCCC1c1nc(-c2cccc(C(F)(F)F)c2)no1 +541216,O=C(c1n[nH]c2ccccc12)N1CCCC1c1nc(-c2cccc(C(F)(F)F)c2)no1,428.13288,[M+H]+,20.0,test,O=C(c1n[nH]c2ccccc12)N1CCCC1c1nc(-c2cccc(C(F)(F)F)c2)no1 +541217,O=C(c1n[nH]c2ccccc12)N1CCCC1c1nc(-c2cccc(C(F)(F)F)c2)no1,428.13288,[M+H]+,20.0,test,O=C(c1n[nH]c2ccccc12)N1CCCC1c1nc(-c2cccc(C(F)(F)F)c2)no1 +541218,O=C(c1n[nH]c2ccccc12)N1CCCC1c1nc(-c2cccc(C(F)(F)F)c2)no1,428.13288,[M+H]+,60.0,test,O=C(c1n[nH]c2ccccc12)N1CCCC1c1nc(-c2cccc(C(F)(F)F)c2)no1 +541219,O=C(c1n[nH]c2ccccc12)N1CCCC1c1nc(-c2cccc(C(F)(F)F)c2)no1,428.13288,[M+H]+,30.0,test,O=C(c1n[nH]c2ccccc12)N1CCCC1c1nc(-c2cccc(C(F)(F)F)c2)no1 +541220,O=C(c1n[nH]c2ccccc12)N1CCCC1c1nc(-c2cccc(C(F)(F)F)c2)no1,428.13288,[M+H]+,20.0,test,O=C(c1n[nH]c2ccccc12)N1CCCC1c1nc(-c2cccc(C(F)(F)F)c2)no1 +541221,Cc1c(NC(=O)c2cccn(C)c2=O)ccc(-c2nc3c(ccc(F)c3)s2)c1,394.102,[M+H]+,20.0,test,Cc1cc(-c2nc3cc(F)ccc3s2)ccc1NC(=O)c1cccn(C)c1=O +541222,Cc1c(NC(=O)c2cccn(C)c2=O)ccc(-c2nc3c(ccc(F)c3)s2)c1,394.102,[M+H]+,20.0,test,Cc1cc(-c2nc3cc(F)ccc3s2)ccc1NC(=O)c1cccn(C)c1=O +541223,Cc1c(NC(=O)c2cccn(C)c2=O)ccc(-c2nc3c(ccc(F)c3)s2)c1,394.102,[M+H]+,60.0,test,Cc1cc(-c2nc3cc(F)ccc3s2)ccc1NC(=O)c1cccn(C)c1=O +541224,Cc1c(NC(=O)c2cccn(C)c2=O)ccc(-c2nc3c(ccc(F)c3)s2)c1,394.102,[M+H]+,30.0,test,Cc1cc(-c2nc3cc(F)ccc3s2)ccc1NC(=O)c1cccn(C)c1=O +541225,Cc1c(NC(=O)c2cccn(C)c2=O)ccc(-c2nc3c(ccc(F)c3)s2)c1,394.102,[M+H]+,20.0,test,Cc1cc(-c2nc3cc(F)ccc3s2)ccc1NC(=O)c1cccn(C)c1=O +541226,COCCCn1c(-c2ccc(Br)cc2)nc2oc3ccccc3c(=O)c2c1=O,441.04444,[M+H]+,20.0,test,COCCCn1c(-c2ccc(Br)cc2)nc2oc3ccccc3c(=O)c2c1=O +541227,COCCCn1c(-c2ccc(Br)cc2)nc2oc3ccccc3c(=O)c2c1=O,441.04444,[M+H]+,20.0,test,COCCCn1c(-c2ccc(Br)cc2)nc2oc3ccccc3c(=O)c2c1=O +541228,COCCCn1c(-c2ccc(Br)cc2)nc2oc3ccccc3c(=O)c2c1=O,441.04444,[M+H]+,45.0,test,COCCCn1c(-c2ccc(Br)cc2)nc2oc3ccccc3c(=O)c2c1=O +541229,COCCCn1c(-c2ccc(Br)cc2)nc2oc3ccccc3c(=O)c2c1=O,441.04444,[M+H]+,60.0,test,COCCCn1c(-c2ccc(Br)cc2)nc2oc3ccccc3c(=O)c2c1=O +541230,COCCCn1c(-c2ccc(Br)cc2)nc2oc3ccccc3c(=O)c2c1=O,441.04444,[M+H]+,20.0,test,COCCCn1c(-c2ccc(Br)cc2)nc2oc3ccccc3c(=O)c2c1=O +541231,COc1c(NC(=S)NC(=O)c2c(OC)c(Cl)cc(Cl)c2)cc(NC(=O)c2ccco2)cc1,494.03387,[M+H]+,20.0,test,COc1ccc(NC(=O)c2ccco2)cc1NC(=S)NC(=O)c1cc(Cl)cc(Cl)c1OC +541232,COc1c(NC(=S)NC(=O)c2c(OC)c(Cl)cc(Cl)c2)cc(NC(=O)c2ccco2)cc1,494.03387,[M+H]+,20.0,test,COc1ccc(NC(=O)c2ccco2)cc1NC(=S)NC(=O)c1cc(Cl)cc(Cl)c1OC +541233,COc1c(NC(=S)NC(=O)c2c(OC)c(Cl)cc(Cl)c2)cc(NC(=O)c2ccco2)cc1,494.03387,[M+H]+,60.0,test,COc1ccc(NC(=O)c2ccco2)cc1NC(=S)NC(=O)c1cc(Cl)cc(Cl)c1OC +541234,COc1c(NC(=S)NC(=O)c2c(OC)c(Cl)cc(Cl)c2)cc(NC(=O)c2ccco2)cc1,494.03387,[M+H]+,30.0,test,COc1ccc(NC(=O)c2ccco2)cc1NC(=S)NC(=O)c1cc(Cl)cc(Cl)c1OC +541235,COc1c(NC(=S)NC(=O)c2c(OC)c(Cl)cc(Cl)c2)cc(NC(=O)c2ccco2)cc1,494.03387,[M+H]+,20.0,test,COc1ccc(NC(=O)c2ccco2)cc1NC(=S)NC(=O)c1cc(Cl)cc(Cl)c1OC +541236,COc1c(NC(=S)NC(=O)c2c(OC)c(Cl)cc(Cl)c2)cc(NC(=O)c2ccco2)cc1,494.03387,[M+H]+,60.0,test,COc1ccc(NC(=O)c2ccco2)cc1NC(=S)NC(=O)c1cc(Cl)cc(Cl)c1OC +541237,COc1c(NC(=S)NC(=O)c2c(OC)c(Cl)cc(Cl)c2)cc(NC(=O)c2ccco2)cc1,494.03387,[M+H]+,30.0,test,COc1ccc(NC(=O)c2ccco2)cc1NC(=S)NC(=O)c1cc(Cl)cc(Cl)c1OC +541238,COc1c(NC(=S)NC(=O)c2c(OC)c(Cl)cc(Cl)c2)cc(NC(=O)c2ccco2)cc1,494.03387,[M+H]+,20.0,test,COc1ccc(NC(=O)c2ccco2)cc1NC(=S)NC(=O)c1cc(Cl)cc(Cl)c1OC +541239,O=C(/C=C/c1ccccc1)NC(NC(=S)Nc1c2ncccc2ccc1)C(Cl)(Cl)Cl,477.01159,[M-H]-,20.0,test,O=C(/C=C/c1ccccc1)NC(NC(=S)Nc1cccc2cccnc12)C(Cl)(Cl)Cl +541240,O=C(/C=C/c1ccccc1)NC(NC(=S)Nc1c2ncccc2ccc1)C(Cl)(Cl)Cl,477.01159,[M-H]-,20.0,test,O=C(/C=C/c1ccccc1)NC(NC(=S)Nc1cccc2cccnc12)C(Cl)(Cl)Cl +541241,O=C(/C=C/c1ccccc1)NC(NC(=S)Nc1c2ncccc2ccc1)C(Cl)(Cl)Cl,477.01159,[M-H]-,60.0,test,O=C(/C=C/c1ccccc1)NC(NC(=S)Nc1cccc2cccnc12)C(Cl)(Cl)Cl +541242,O=C(/C=C/c1ccccc1)NC(NC(=S)Nc1c2ncccc2ccc1)C(Cl)(Cl)Cl,477.01159,[M-H]-,15.0,test,O=C(/C=C/c1ccccc1)NC(NC(=S)Nc1cccc2cccnc12)C(Cl)(Cl)Cl +541243,O=C(/C=C/c1ccccc1)NC(NC(=S)Nc1c2ncccc2ccc1)C(Cl)(Cl)Cl,477.01159,[M-H]-,20.0,test,O=C(/C=C/c1ccccc1)NC(NC(=S)Nc1cccc2cccnc12)C(Cl)(Cl)Cl +541244,O=C(/C=C/c1ccccc1)NC(NC(=S)Nc1c2ncccc2ccc1)C(Cl)(Cl)Cl,479.02614,[M+H]+,15.0,test,O=C(/C=C/c1ccccc1)NC(NC(=S)Nc1cccc2cccnc12)C(Cl)(Cl)Cl +541245,O=C(/C=C/c1ccccc1)NC(NC(=S)Nc1c2ncccc2ccc1)C(Cl)(Cl)Cl,479.02614,[M+H]+,15.0,test,O=C(/C=C/c1ccccc1)NC(NC(=S)Nc1cccc2cccnc12)C(Cl)(Cl)Cl +541246,O=C(/C=C/c1ccccc1)NC(NC(=S)Nc1c2ncccc2ccc1)C(Cl)(Cl)Cl,479.02614,[M+H]+,20.0,test,O=C(/C=C/c1ccccc1)NC(NC(=S)Nc1cccc2cccnc12)C(Cl)(Cl)Cl +541247,O=C(/C=C/c1ccccc1)NC(NC(=S)Nc1c2ncccc2ccc1)C(Cl)(Cl)Cl,479.02614,[M+H]+,60.0,test,O=C(/C=C/c1ccccc1)NC(NC(=S)Nc1cccc2cccnc12)C(Cl)(Cl)Cl +541248,O=C(/C=C/c1ccccc1)NC(NC(=S)Nc1c2ncccc2ccc1)C(Cl)(Cl)Cl,479.02614,[M+H]+,15.0,test,O=C(/C=C/c1ccccc1)NC(NC(=S)Nc1cccc2cccnc12)C(Cl)(Cl)Cl +541249,O=C(/C=C/c1ccccc1)NC(NC(=S)Nc1c2ncccc2ccc1)C(Cl)(Cl)Cl,479.02614,[M+H]+,20.0,test,O=C(/C=C/c1ccccc1)NC(NC(=S)Nc1cccc2cccnc12)C(Cl)(Cl)Cl +541250,O=C(/C=C/c1ccccc1)NC(NC(=S)Nc1c2ncccc2ccc1)C(Cl)(Cl)Cl,479.02614,[M+H]+,60.0,test,O=C(/C=C/c1ccccc1)NC(NC(=S)Nc1cccc2cccnc12)C(Cl)(Cl)Cl +541251,O=C(/C=C/c1ccccc1)NC(NC(=S)Nc1c2ncccc2ccc1)C(Cl)(Cl)Cl,479.02614,[M+H]+,15.0,test,O=C(/C=C/c1ccccc1)NC(NC(=S)Nc1cccc2cccnc12)C(Cl)(Cl)Cl +541252,O=C(NCC(c1ccccc1Cl)c1c[nH]c2ccccc12)c1ccco1,363.09058,[M-H]-,20.0,test,O=C(NCC(c1ccccc1Cl)c1c[nH]c2ccccc12)c1ccco1 +541253,O=C(NCC(c1ccccc1Cl)c1c[nH]c2ccccc12)c1ccco1,363.09058,[M-H]-,20.0,test,O=C(NCC(c1ccccc1Cl)c1c[nH]c2ccccc12)c1ccco1 +541254,O=C(NCC(c1ccccc1Cl)c1c[nH]c2ccccc12)c1ccco1,363.09058,[M-H]-,60.0,test,O=C(NCC(c1ccccc1Cl)c1c[nH]c2ccccc12)c1ccco1 +541255,O=C(NCC(c1ccccc1Cl)c1c[nH]c2ccccc12)c1ccco1,363.09058,[M-H]-,30.0,test,O=C(NCC(c1ccccc1Cl)c1c[nH]c2ccccc12)c1ccco1 +541256,O=C(NCC(c1ccccc1Cl)c1c[nH]c2ccccc12)c1ccco1,363.09058,[M-H]-,20.0,test,O=C(NCC(c1ccccc1Cl)c1c[nH]c2ccccc12)c1ccco1 +541257,O=C(NCC(c1ccccc1Cl)c1c[nH]c2ccccc12)c1ccco1,365.10513,[M+H]+,20.0,test,O=C(NCC(c1ccccc1Cl)c1c[nH]c2ccccc12)c1ccco1 +541258,O=C(NCC(c1ccccc1Cl)c1c[nH]c2ccccc12)c1ccco1,365.10513,[M+H]+,20.0,test,O=C(NCC(c1ccccc1Cl)c1c[nH]c2ccccc12)c1ccco1 +541259,O=C(NCC(c1ccccc1Cl)c1c[nH]c2ccccc12)c1ccco1,365.10513,[M+H]+,60.0,test,O=C(NCC(c1ccccc1Cl)c1c[nH]c2ccccc12)c1ccco1 +541260,O=C(NCC(c1ccccc1Cl)c1c[nH]c2ccccc12)c1ccco1,365.10513,[M+H]+,15.0,test,O=C(NCC(c1ccccc1Cl)c1c[nH]c2ccccc12)c1ccco1 +541261,O=C(NCC(c1ccccc1Cl)c1c[nH]c2ccccc12)c1ccco1,365.10513,[M+H]+,20.0,test,O=C(NCC(c1ccccc1Cl)c1c[nH]c2ccccc12)c1ccco1 +541262,O=C(c1ccc(=O)n(Cc2ccccc2Cl)c1)N1CCc2ccccc21,347.09457,[M+H-H2O]+,20.0,test,O=C(c1ccc(=O)n(Cc2ccccc2Cl)c1)N1CCc2ccccc21 +541263,O=C(c1ccc(=O)n(Cc2ccccc2Cl)c1)N1CCc2ccccc21,347.09457,[M+H-H2O]+,20.0,test,O=C(c1ccc(=O)n(Cc2ccccc2Cl)c1)N1CCc2ccccc21 +541264,O=C(c1ccc(=O)n(Cc2ccccc2Cl)c1)N1CCc2ccccc21,347.09457,[M+H-H2O]+,45.0,test,O=C(c1ccc(=O)n(Cc2ccccc2Cl)c1)N1CCc2ccccc21 +541265,O=C(c1ccc(=O)n(Cc2ccccc2Cl)c1)N1CCc2ccccc21,347.09457,[M+H-H2O]+,60.0,test,O=C(c1ccc(=O)n(Cc2ccccc2Cl)c1)N1CCc2ccccc21 +541266,O=C(c1ccc(=O)n(Cc2ccccc2Cl)c1)N1CCc2ccccc21,347.09457,[M+H-H2O]+,20.0,test,O=C(c1ccc(=O)n(Cc2ccccc2Cl)c1)N1CCc2ccccc21 +541267,O=C(c1ccc(=O)n(Cc2ccccc2Cl)c1)N1CCc2ccccc21,365.10513,[M+H]+,30.0,test,O=C(c1ccc(=O)n(Cc2ccccc2Cl)c1)N1CCc2ccccc21 +541268,O=C(c1ccc(=O)n(Cc2ccccc2Cl)c1)N1CCc2ccccc21,365.10513,[M+H]+,30.0,test,O=C(c1ccc(=O)n(Cc2ccccc2Cl)c1)N1CCc2ccccc21 +541269,O=C(c1ccc(=O)n(Cc2ccccc2Cl)c1)N1CCc2ccccc21,365.10513,[M+H]+,20.0,test,O=C(c1ccc(=O)n(Cc2ccccc2Cl)c1)N1CCc2ccccc21 +541270,O=C(c1ccc(=O)n(Cc2ccccc2Cl)c1)N1CCc2ccccc21,365.10513,[M+H]+,60.0,test,O=C(c1ccc(=O)n(Cc2ccccc2Cl)c1)N1CCc2ccccc21 +541271,O=C(c1ccc(=O)n(Cc2ccccc2Cl)c1)N1CCc2ccccc21,365.10513,[M+H]+,30.0,test,O=C(c1ccc(=O)n(Cc2ccccc2Cl)c1)N1CCc2ccccc21 +541272,COc1ccc(-c2nnc(-c3c(Cl)ccc(S(=O)(=O)NCc4cnccc4)c3)o2)cc1,455.05863,[M-H]-,20.0,test,COc1ccc(-c2nnc(-c3cc(S(=O)(=O)NCc4cccnc4)ccc3Cl)o2)cc1 +541273,COc1ccc(-c2nnc(-c3c(Cl)ccc(S(=O)(=O)NCc4cnccc4)c3)o2)cc1,455.05863,[M-H]-,20.0,test,COc1ccc(-c2nnc(-c3cc(S(=O)(=O)NCc4cccnc4)ccc3Cl)o2)cc1 +541274,COc1ccc(-c2nnc(-c3c(Cl)ccc(S(=O)(=O)NCc4cnccc4)c3)o2)cc1,455.05863,[M-H]-,60.0,test,COc1ccc(-c2nnc(-c3cc(S(=O)(=O)NCc4cccnc4)ccc3Cl)o2)cc1 +541275,COc1ccc(-c2nnc(-c3c(Cl)ccc(S(=O)(=O)NCc4cnccc4)c3)o2)cc1,455.05863,[M-H]-,20.0,test,COc1ccc(-c2nnc(-c3cc(S(=O)(=O)NCc4cccnc4)ccc3Cl)o2)cc1 +541276,COc1ccc(-c2nnc(-c3c(Cl)ccc(S(=O)(=O)NCc4cnccc4)c3)o2)cc1,455.05863,[M-H]-,45.0,test,COc1ccc(-c2nnc(-c3cc(S(=O)(=O)NCc4cccnc4)ccc3Cl)o2)cc1 +541277,COc1ccc(-c2nnc(-c3c(Cl)ccc(S(=O)(=O)NCc4cnccc4)c3)o2)cc1,457.07318,[M+H]+,45.0,test,COc1ccc(-c2nnc(-c3cc(S(=O)(=O)NCc4cccnc4)ccc3Cl)o2)cc1 +541278,COc1ccc(-c2nnc(-c3c(Cl)ccc(S(=O)(=O)NCc4cnccc4)c3)o2)cc1,457.07318,[M+H]+,45.0,test,COc1ccc(-c2nnc(-c3cc(S(=O)(=O)NCc4cccnc4)ccc3Cl)o2)cc1 +541279,COc1ccc(-c2nnc(-c3c(Cl)ccc(S(=O)(=O)NCc4cnccc4)c3)o2)cc1,457.07318,[M+H]+,20.0,test,COc1ccc(-c2nnc(-c3cc(S(=O)(=O)NCc4cccnc4)ccc3Cl)o2)cc1 +541280,COc1ccc(-c2nnc(-c3c(Cl)ccc(S(=O)(=O)NCc4cnccc4)c3)o2)cc1,457.07318,[M+H]+,60.0,test,COc1ccc(-c2nnc(-c3cc(S(=O)(=O)NCc4cccnc4)ccc3Cl)o2)cc1 +541281,COc1ccc(-c2nnc(-c3c(Cl)ccc(S(=O)(=O)NCc4cnccc4)c3)o2)cc1,457.07318,[M+H]+,45.0,test,COc1ccc(-c2nnc(-c3cc(S(=O)(=O)NCc4cccnc4)ccc3Cl)o2)cc1 +541282,FC(F)(F)c1ccc(CNc2ncc(Cc3c[nH]c4ncccc34)cc2)cc1,383.14781,[M+H]+,20.0,test,FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncccc34)cn2)cc1 +541283,FC(F)(F)c1ccc(CNc2ncc(Cc3c[nH]c4ncccc34)cc2)cc1,383.14781,[M+H]+,20.0,test,FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncccc34)cn2)cc1 +541284,FC(F)(F)c1ccc(CNc2ncc(Cc3c[nH]c4ncccc34)cc2)cc1,383.14781,[M+H]+,60.0,test,FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncccc34)cn2)cc1 +541285,FC(F)(F)c1ccc(CNc2ncc(Cc3c[nH]c4ncccc34)cc2)cc1,383.14781,[M+H]+,20.0,test,FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncccc34)cn2)cc1 +541286,FC(F)(F)c1ccc(CNc2ncc(Cc3c[nH]c4ncccc34)cc2)cc1,383.14781,[M+H]+,45.0,test,FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncccc34)cn2)cc1 +541287,FC(F)(F)c1ccc(CNc2ncc(Cc3c[nH]c4ncccc34)cc2)cc1,383.14781,[M+H]+,60.0,test,FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncccc34)cn2)cc1 +541288,FC(F)(F)c1ccc(CNc2ncc(Cc3c[nH]c4ncccc34)cc2)cc1,383.14781,[M+H]+,20.0,test,FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncccc34)cn2)cc1 +541289,FC(F)(F)c1ccc(CNc2ncc(Cc3c[nH]c4ncccc34)cc2)cc1,383.14781,[M+H]+,45.0,test,FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncccc34)cn2)cc1 +541290,Cc1c(N=C2SCC(=O)N2/N=C\c2ccccc2Cl)c(=O)n(-c2ccccc2)n1C,440.09425,[M+H]+,20.0,test,Cc1c(N=C2SCC(=O)N2/N=C\c2ccccc2Cl)c(=O)n(-c2ccccc2)n1C +541291,Cc1c(N=C2SCC(=O)N2/N=C\c2ccccc2Cl)c(=O)n(-c2ccccc2)n1C,440.09425,[M+H]+,20.0,test,Cc1c(N=C2SCC(=O)N2/N=C\c2ccccc2Cl)c(=O)n(-c2ccccc2)n1C +541292,Cc1c(N=C2SCC(=O)N2/N=C\c2ccccc2Cl)c(=O)n(-c2ccccc2)n1C,440.09425,[M+H]+,45.0,test,Cc1c(N=C2SCC(=O)N2/N=C\c2ccccc2Cl)c(=O)n(-c2ccccc2)n1C +541293,Cc1c(N=C2SCC(=O)N2/N=C\c2ccccc2Cl)c(=O)n(-c2ccccc2)n1C,440.09425,[M+H]+,60.0,test,Cc1c(N=C2SCC(=O)N2/N=C\c2ccccc2Cl)c(=O)n(-c2ccccc2)n1C +541294,Cc1c(N=C2SCC(=O)N2/N=C\c2ccccc2Cl)c(=O)n(-c2ccccc2)n1C,440.09425,[M+H]+,20.0,test,Cc1c(N=C2SCC(=O)N2/N=C\c2ccccc2Cl)c(=O)n(-c2ccccc2)n1C +541295,Cc1c(N=C2SCC(=O)N2/N=C\c2ccccc2Cl)c(=O)n(-c2ccccc2)n1C,440.09425,[M+H]+,60.0,test,Cc1c(N=C2SCC(=O)N2/N=C\c2ccccc2Cl)c(=O)n(-c2ccccc2)n1C +541296,Cc1c(N=C2SCC(=O)N2/N=C\c2ccccc2Cl)c(=O)n(-c2ccccc2)n1C,440.09425,[M+H]+,45.0,test,Cc1c(N=C2SCC(=O)N2/N=C\c2ccccc2Cl)c(=O)n(-c2ccccc2)n1C +541297,Cc1c(N=C2SCC(=O)N2/N=C\c2ccccc2Cl)c(=O)n(-c2ccccc2)n1C,440.09425,[M+H]+,20.0,test,Cc1c(N=C2SCC(=O)N2/N=C\c2ccccc2Cl)c(=O)n(-c2ccccc2)n1C +541298,CCn1ccc(C(=O)Nc2ccc(OCc3nnc(-c4ccc(Cl)cc4)o3)cc2)n1,424.11709,[M+H]+,30.0,test,CCn1ccc(C(=O)Nc2ccc(OCc3nnc(-c4ccc(Cl)cc4)o3)cc2)n1 +541299,CCn1ccc(C(=O)Nc2ccc(OCc3nnc(-c4ccc(Cl)cc4)o3)cc2)n1,424.11709,[M+H]+,30.0,test,CCn1ccc(C(=O)Nc2ccc(OCc3nnc(-c4ccc(Cl)cc4)o3)cc2)n1 +541300,CCn1ccc(C(=O)Nc2ccc(OCc3nnc(-c4ccc(Cl)cc4)o3)cc2)n1,424.11709,[M+H]+,20.0,test,CCn1ccc(C(=O)Nc2ccc(OCc3nnc(-c4ccc(Cl)cc4)o3)cc2)n1 +541301,CCn1ccc(C(=O)Nc2ccc(OCc3nnc(-c4ccc(Cl)cc4)o3)cc2)n1,424.11709,[M+H]+,60.0,test,CCn1ccc(C(=O)Nc2ccc(OCc3nnc(-c4ccc(Cl)cc4)o3)cc2)n1 +541302,CCn1ccc(C(=O)Nc2ccc(OCc3nnc(-c4ccc(Cl)cc4)o3)cc2)n1,424.11709,[M+H]+,30.0,test,CCn1ccc(C(=O)Nc2ccc(OCc3nnc(-c4ccc(Cl)cc4)o3)cc2)n1 +541303,CCn1ccc(C(=O)Nc2ccc(OCc3nnc(-c4ccc(Cl)cc4)o3)cc2)n1,424.11709,[M+H]+,20.0,test,CCn1ccc(C(=O)Nc2ccc(OCc3nnc(-c4ccc(Cl)cc4)o3)cc2)n1 +541304,CCn1ccc(C(=O)Nc2ccc(OCc3nnc(-c4ccc(Cl)cc4)o3)cc2)n1,424.11709,[M+H]+,30.0,test,CCn1ccc(C(=O)Nc2ccc(OCc3nnc(-c4ccc(Cl)cc4)o3)cc2)n1 +541305,CCn1ccc(C(=O)Nc2ccc(OCc3nnc(-c4ccc(Cl)cc4)o3)cc2)n1,424.11709,[M+H]+,60.0,test,CCn1ccc(C(=O)Nc2ccc(OCc3nnc(-c4ccc(Cl)cc4)o3)cc2)n1 +541306,Oc1c(F)cc(-c2c(-c3ccc(N4CCOCC4)cc3)ccnc2)cc1F,367.12636,[M-H]-,20.0,test,Oc1c(F)cc(-c2cnccc2-c2ccc(N3CCOCC3)cc2)cc1F +541307,Oc1c(F)cc(-c2c(-c3ccc(N4CCOCC4)cc3)ccnc2)cc1F,367.12636,[M-H]-,20.0,test,Oc1c(F)cc(-c2cnccc2-c2ccc(N3CCOCC3)cc2)cc1F +541308,Oc1c(F)cc(-c2c(-c3ccc(N4CCOCC4)cc3)ccnc2)cc1F,367.12636,[M-H]-,60.0,test,Oc1c(F)cc(-c2cnccc2-c2ccc(N3CCOCC3)cc2)cc1F +541309,Oc1c(F)cc(-c2c(-c3ccc(N4CCOCC4)cc3)ccnc2)cc1F,367.12636,[M-H]-,20.0,test,Oc1c(F)cc(-c2cnccc2-c2ccc(N3CCOCC3)cc2)cc1F +541310,Oc1c(F)cc(-c2c(-c3ccc(N4CCOCC4)cc3)ccnc2)cc1F,367.12636,[M-H]-,60.0,test,Oc1c(F)cc(-c2cnccc2-c2ccc(N3CCOCC3)cc2)cc1F +541311,Oc1c(F)cc(-c2c(-c3ccc(N4CCOCC4)cc3)ccnc2)cc1F,367.12636,[M-H]-,20.0,test,Oc1c(F)cc(-c2cnccc2-c2ccc(N3CCOCC3)cc2)cc1F +541312,Oc1c(F)cc(-c2c(-c3ccc(N4CCOCC4)cc3)ccnc2)cc1F,369.14091,[M+H]+,20.0,test,Oc1c(F)cc(-c2cnccc2-c2ccc(N3CCOCC3)cc2)cc1F +541313,Oc1c(F)cc(-c2c(-c3ccc(N4CCOCC4)cc3)ccnc2)cc1F,369.14091,[M+H]+,20.0,test,Oc1c(F)cc(-c2cnccc2-c2ccc(N3CCOCC3)cc2)cc1F +541314,Oc1c(F)cc(-c2c(-c3ccc(N4CCOCC4)cc3)ccnc2)cc1F,369.14091,[M+H]+,60.0,test,Oc1c(F)cc(-c2cnccc2-c2ccc(N3CCOCC3)cc2)cc1F +541315,Oc1c(F)cc(-c2c(-c3ccc(N4CCOCC4)cc3)ccnc2)cc1F,369.14091,[M+H]+,20.0,test,Oc1c(F)cc(-c2cnccc2-c2ccc(N3CCOCC3)cc2)cc1F +541316,Oc1c(F)cc(-c2c(-c3ccc(N4CCOCC4)cc3)ccnc2)cc1F,369.14091,[M+H]+,75.0,test,Oc1c(F)cc(-c2cnccc2-c2ccc(N3CCOCC3)cc2)cc1F +541317,Oc1c(F)cc(-c2c(-c3ccc(N4CCOCC4)cc3)ccnc2)cc1F,369.14091,[M+H]+,60.0,test,Oc1c(F)cc(-c2cnccc2-c2ccc(N3CCOCC3)cc2)cc1F +541318,Oc1c(F)cc(-c2c(-c3ccc(N4CCOCC4)cc3)ccnc2)cc1F,369.14091,[M+H]+,20.0,test,Oc1c(F)cc(-c2cnccc2-c2ccc(N3CCOCC3)cc2)cc1F +541319,Oc1c(F)cc(-c2c(-c3ccc(N4CCOCC4)cc3)ccnc2)cc1F,369.14091,[M+H]+,75.0,test,Oc1c(F)cc(-c2cnccc2-c2ccc(N3CCOCC3)cc2)cc1F +541320,Cc1cc(NC(=O)Nc2ccc(-c3c4c(N)n[nH]c4ccc3)cc2)c(F)cc1,374.14226,[M-H]-,15.0,test,Cc1ccc(F)c(NC(=O)Nc2ccc(-c3cccc4[nH]nc(N)c34)cc2)c1 +541321,Cc1cc(NC(=O)Nc2ccc(-c3c4c(N)n[nH]c4ccc3)cc2)c(F)cc1,374.14226,[M-H]-,15.0,test,Cc1ccc(F)c(NC(=O)Nc2ccc(-c3cccc4[nH]nc(N)c34)cc2)c1 +541322,Cc1cc(NC(=O)Nc2ccc(-c3c4c(N)n[nH]c4ccc3)cc2)c(F)cc1,374.14226,[M-H]-,20.0,test,Cc1ccc(F)c(NC(=O)Nc2ccc(-c3cccc4[nH]nc(N)c34)cc2)c1 +541323,Cc1cc(NC(=O)Nc2ccc(-c3c4c(N)n[nH]c4ccc3)cc2)c(F)cc1,374.14226,[M-H]-,60.0,test,Cc1ccc(F)c(NC(=O)Nc2ccc(-c3cccc4[nH]nc(N)c34)cc2)c1 +541324,Cc1cc(NC(=O)Nc2ccc(-c3c4c(N)n[nH]c4ccc3)cc2)c(F)cc1,374.14226,[M-H]-,15.0,test,Cc1ccc(F)c(NC(=O)Nc2ccc(-c3cccc4[nH]nc(N)c34)cc2)c1 +541325,Cc1cc(NC(=O)Nc2ccc(-c3c4c(N)n[nH]c4ccc3)cc2)c(F)cc1,410.11894,[M+Cl]-,20.0,test,Cc1ccc(F)c(NC(=O)Nc2ccc(-c3cccc4[nH]nc(N)c34)cc2)c1 +541326,Cc1cc(NC(=O)Nc2ccc(-c3c4c(N)n[nH]c4ccc3)cc2)c(F)cc1,410.11894,[M+Cl]-,20.0,test,Cc1ccc(F)c(NC(=O)Nc2ccc(-c3cccc4[nH]nc(N)c34)cc2)c1 +541327,Cc1cc(NC(=O)Nc2ccc(-c3c4c(N)n[nH]c4ccc3)cc2)c(F)cc1,410.11894,[M+Cl]-,60.0,test,Cc1ccc(F)c(NC(=O)Nc2ccc(-c3cccc4[nH]nc(N)c34)cc2)c1 +541328,Cc1cc(NC(=O)Nc2ccc(-c3c4c(N)n[nH]c4ccc3)cc2)c(F)cc1,410.11894,[M+Cl]-,15.0,test,Cc1ccc(F)c(NC(=O)Nc2ccc(-c3cccc4[nH]nc(N)c34)cc2)c1 +541329,Cc1cc(NC(=O)Nc2ccc(-c3c4c(N)n[nH]c4ccc3)cc2)c(F)cc1,410.11894,[M+Cl]-,20.0,test,Cc1ccc(F)c(NC(=O)Nc2ccc(-c3cccc4[nH]nc(N)c34)cc2)c1 +541330,Cc1cc(NC(=O)Nc2ccc(-c3c4c(N)n[nH]c4ccc3)cc2)c(F)cc1,376.15681,[M+H]+,20.0,test,Cc1ccc(F)c(NC(=O)Nc2ccc(-c3cccc4[nH]nc(N)c34)cc2)c1 +541331,Cc1cc(NC(=O)Nc2ccc(-c3c4c(N)n[nH]c4ccc3)cc2)c(F)cc1,376.15681,[M+H]+,20.0,test,Cc1ccc(F)c(NC(=O)Nc2ccc(-c3cccc4[nH]nc(N)c34)cc2)c1 +541332,Cc1cc(NC(=O)Nc2ccc(-c3c4c(N)n[nH]c4ccc3)cc2)c(F)cc1,376.15681,[M+H]+,60.0,test,Cc1ccc(F)c(NC(=O)Nc2ccc(-c3cccc4[nH]nc(N)c34)cc2)c1 +541333,Cc1cc(NC(=O)Nc2ccc(-c3c4c(N)n[nH]c4ccc3)cc2)c(F)cc1,376.15681,[M+H]+,20.0,test,Cc1ccc(F)c(NC(=O)Nc2ccc(-c3cccc4[nH]nc(N)c34)cc2)c1 +541334,Cc1cc(NC(=O)Nc2ccc(-c3c4c(N)n[nH]c4ccc3)cc2)c(F)cc1,376.15681,[M+H]+,45.0,test,Cc1ccc(F)c(NC(=O)Nc2ccc(-c3cccc4[nH]nc(N)c34)cc2)c1 +541335,Cc1cc(NC(=O)Nc2ccc(-c3c4c(N)n[nH]c4ccc3)cc2)c(F)cc1,376.15681,[M+H]+,60.0,test,Cc1ccc(F)c(NC(=O)Nc2ccc(-c3cccc4[nH]nc(N)c34)cc2)c1 +541336,Cc1cc(NC(=O)Nc2ccc(-c3c4c(N)n[nH]c4ccc3)cc2)c(F)cc1,376.15681,[M+H]+,20.0,test,Cc1ccc(F)c(NC(=O)Nc2ccc(-c3cccc4[nH]nc(N)c34)cc2)c1 +541337,Cc1cc(NC(=O)Nc2ccc(-c3c4c(N)n[nH]c4ccc3)cc2)c(F)cc1,376.15681,[M+H]+,45.0,test,Cc1ccc(F)c(NC(=O)Nc2ccc(-c3cccc4[nH]nc(N)c34)cc2)c1 +541338,CCOC(=O)c1cnc2ccc(-c3cc(NS(=O)(=O)c4ccccc4)cnc3)cn12,421.0976,[M-H]-,20.0,test,CCOC(=O)c1cnc2ccc(-c3cncc(NS(=O)(=O)c4ccccc4)c3)cn12 +541339,CCOC(=O)c1cnc2ccc(-c3cc(NS(=O)(=O)c4ccccc4)cnc3)cn12,421.0976,[M-H]-,20.0,test,CCOC(=O)c1cnc2ccc(-c3cncc(NS(=O)(=O)c4ccccc4)c3)cn12 +541340,CCOC(=O)c1cnc2ccc(-c3cc(NS(=O)(=O)c4ccccc4)cnc3)cn12,421.0976,[M-H]-,60.0,test,CCOC(=O)c1cnc2ccc(-c3cncc(NS(=O)(=O)c4ccccc4)c3)cn12 +541341,CCOC(=O)c1cnc2ccc(-c3cc(NS(=O)(=O)c4ccccc4)cnc3)cn12,421.0976,[M-H]-,20.0,test,CCOC(=O)c1cnc2ccc(-c3cncc(NS(=O)(=O)c4ccccc4)c3)cn12 +541342,CCOC(=O)c1cnc2ccc(-c3cc(NS(=O)(=O)c4ccccc4)cnc3)cn12,421.0976,[M-H]-,45.0,test,CCOC(=O)c1cnc2ccc(-c3cncc(NS(=O)(=O)c4ccccc4)c3)cn12 +541343,CCOC(=O)c1cnc2ccc(-c3cc(NS(=O)(=O)c4ccccc4)cnc3)cn12,423.11215,[M+H]+,20.0,test,CCOC(=O)c1cnc2ccc(-c3cncc(NS(=O)(=O)c4ccccc4)c3)cn12 +541344,CCOC(=O)c1cnc2ccc(-c3cc(NS(=O)(=O)c4ccccc4)cnc3)cn12,423.11215,[M+H]+,20.0,test,CCOC(=O)c1cnc2ccc(-c3cncc(NS(=O)(=O)c4ccccc4)c3)cn12 +541345,CCOC(=O)c1cnc2ccc(-c3cc(NS(=O)(=O)c4ccccc4)cnc3)cn12,423.11215,[M+H]+,60.0,test,CCOC(=O)c1cnc2ccc(-c3cncc(NS(=O)(=O)c4ccccc4)c3)cn12 +541346,CCOC(=O)c1cnc2ccc(-c3cc(NS(=O)(=O)c4ccccc4)cnc3)cn12,423.11215,[M+H]+,20.0,test,CCOC(=O)c1cnc2ccc(-c3cncc(NS(=O)(=O)c4ccccc4)c3)cn12 +541347,CCOC(=O)c1cnc2ccc(-c3cc(NS(=O)(=O)c4ccccc4)cnc3)cn12,423.11215,[M+H]+,45.0,test,CCOC(=O)c1cnc2ccc(-c3cncc(NS(=O)(=O)c4ccccc4)c3)cn12 +541348,CCOC(=O)c1cnc2ccc(-c3cc(NS(=O)(=O)c4ccccc4)cnc3)cn12,423.11215,[M+H]+,60.0,test,CCOC(=O)c1cnc2ccc(-c3cncc(NS(=O)(=O)c4ccccc4)c3)cn12 +541349,CCOC(=O)c1cnc2ccc(-c3cc(NS(=O)(=O)c4ccccc4)cnc3)cn12,423.11215,[M+H]+,20.0,test,CCOC(=O)c1cnc2ccc(-c3cncc(NS(=O)(=O)c4ccccc4)c3)cn12 +541350,CCOC(=O)c1cnc2ccc(-c3cc(NS(=O)(=O)c4ccccc4)cnc3)cn12,423.11215,[M+H]+,45.0,test,CCOC(=O)c1cnc2ccc(-c3cncc(NS(=O)(=O)c4ccccc4)c3)cn12 +541351,CC(NS(=O)(=O)c1ccc(Br)cc1)C(=O)Nc1ccccc1Sc1ccccc1,488.99477,[M-H]-,20.0,test,CC(NS(=O)(=O)c1ccc(Br)cc1)C(=O)Nc1ccccc1Sc1ccccc1 +541352,CC(NS(=O)(=O)c1ccc(Br)cc1)C(=O)Nc1ccccc1Sc1ccccc1,488.99477,[M-H]-,20.0,test,CC(NS(=O)(=O)c1ccc(Br)cc1)C(=O)Nc1ccccc1Sc1ccccc1 +541353,CC(NS(=O)(=O)c1ccc(Br)cc1)C(=O)Nc1ccccc1Sc1ccccc1,488.99477,[M-H]-,60.0,test,CC(NS(=O)(=O)c1ccc(Br)cc1)C(=O)Nc1ccccc1Sc1ccccc1 +541354,CC(NS(=O)(=O)c1ccc(Br)cc1)C(=O)Nc1ccccc1Sc1ccccc1,488.99477,[M-H]-,20.0,test,CC(NS(=O)(=O)c1ccc(Br)cc1)C(=O)Nc1ccccc1Sc1ccccc1 +541355,CC(NS(=O)(=O)c1ccc(Br)cc1)C(=O)Nc1ccccc1Sc1ccccc1,488.99477,[M-H]-,45.0,test,CC(NS(=O)(=O)c1ccc(Br)cc1)C(=O)Nc1ccccc1Sc1ccccc1 +541356,CC(NS(=O)(=O)c1ccc(Br)cc1)C(=O)Nc1ccccc1Sc1ccccc1,491.00932,[M+H]+,20.0,test,CC(NS(=O)(=O)c1ccc(Br)cc1)C(=O)Nc1ccccc1Sc1ccccc1 +541357,O=C(CN1CCC2(CC1)N=C(c1cccc(F)c1)C(=O)N2)Nc1ccc(F)c(Cl)c1,431.10918,[M-H]-,20.0,test,O=C(CN1CCC2(CC1)N=C(c1cccc(F)c1)C(=O)N2)Nc1ccc(F)c(Cl)c1 +541358,O=C(CN1CCC2(CC1)N=C(c1cccc(F)c1)C(=O)N2)Nc1ccc(F)c(Cl)c1,431.10918,[M-H]-,20.0,test,O=C(CN1CCC2(CC1)N=C(c1cccc(F)c1)C(=O)N2)Nc1ccc(F)c(Cl)c1 +541359,O=C(CN1CCC2(CC1)N=C(c1cccc(F)c1)C(=O)N2)Nc1ccc(F)c(Cl)c1,431.10918,[M-H]-,45.0,test,O=C(CN1CCC2(CC1)N=C(c1cccc(F)c1)C(=O)N2)Nc1ccc(F)c(Cl)c1 +541360,O=C(CN1CCC2(CC1)N=C(c1cccc(F)c1)C(=O)N2)Nc1ccc(F)c(Cl)c1,431.10918,[M-H]-,60.0,test,O=C(CN1CCC2(CC1)N=C(c1cccc(F)c1)C(=O)N2)Nc1ccc(F)c(Cl)c1 +541361,O=C(CN1CCC2(CC1)N=C(c1cccc(F)c1)C(=O)N2)Nc1ccc(F)c(Cl)c1,431.10918,[M-H]-,20.0,test,O=C(CN1CCC2(CC1)N=C(c1cccc(F)c1)C(=O)N2)Nc1ccc(F)c(Cl)c1 +541362,O=C(CN1CCC2(CC1)N=C(c1cccc(F)c1)C(=O)N2)Nc1ccc(F)c(Cl)c1,467.08586,[M+Cl]-,20.0,test,O=C(CN1CCC2(CC1)N=C(c1cccc(F)c1)C(=O)N2)Nc1ccc(F)c(Cl)c1 +541363,O=C(CN1CCC2(CC1)N=C(c1cccc(F)c1)C(=O)N2)Nc1ccc(F)c(Cl)c1,467.08586,[M+Cl]-,20.0,test,O=C(CN1CCC2(CC1)N=C(c1cccc(F)c1)C(=O)N2)Nc1ccc(F)c(Cl)c1 +541364,O=C(CN1CCC2(CC1)N=C(c1cccc(F)c1)C(=O)N2)Nc1ccc(F)c(Cl)c1,467.08586,[M+Cl]-,60.0,test,O=C(CN1CCC2(CC1)N=C(c1cccc(F)c1)C(=O)N2)Nc1ccc(F)c(Cl)c1 +541365,O=C(CN1CCC2(CC1)N=C(c1cccc(F)c1)C(=O)N2)Nc1ccc(F)c(Cl)c1,467.08586,[M+Cl]-,15.0,test,O=C(CN1CCC2(CC1)N=C(c1cccc(F)c1)C(=O)N2)Nc1ccc(F)c(Cl)c1 +541366,O=C(CN1CCC2(CC1)N=C(c1cccc(F)c1)C(=O)N2)Nc1ccc(F)c(Cl)c1,477.11466,[M+FA]-,20.0,test,O=C(CN1CCC2(CC1)N=C(c1cccc(F)c1)C(=O)N2)Nc1ccc(F)c(Cl)c1 +541367,O=C(CN1CCC2(CC1)N=C(c1cccc(F)c1)C(=O)N2)Nc1ccc(F)c(Cl)c1,477.11466,[M+FA]-,20.0,test,O=C(CN1CCC2(CC1)N=C(c1cccc(F)c1)C(=O)N2)Nc1ccc(F)c(Cl)c1 +541368,O=C(CN1CCC2(CC1)N=C(c1cccc(F)c1)C(=O)N2)Nc1ccc(F)c(Cl)c1,477.11466,[M+FA]-,60.0,test,O=C(CN1CCC2(CC1)N=C(c1cccc(F)c1)C(=O)N2)Nc1ccc(F)c(Cl)c1 +541369,O=C(CN1CCC2(CC1)N=C(c1cccc(F)c1)C(=O)N2)Nc1ccc(F)c(Cl)c1,477.11466,[M+FA]-,15.0,test,O=C(CN1CCC2(CC1)N=C(c1cccc(F)c1)C(=O)N2)Nc1ccc(F)c(Cl)c1 +541370,O=C(CN1CCC2(CC1)N=C(c1cccc(F)c1)C(=O)N2)Nc1ccc(F)c(Cl)c1,477.11466,[M+FA]-,20.0,test,O=C(CN1CCC2(CC1)N=C(c1cccc(F)c1)C(=O)N2)Nc1ccc(F)c(Cl)c1 +541371,O=C(CN1CCC2(CC1)N=C(c1cccc(F)c1)C(=O)N2)Nc1ccc(F)c(Cl)c1,433.12374,[M+H]+,20.0,test,O=C(CN1CCC2(CC1)N=C(c1cccc(F)c1)C(=O)N2)Nc1ccc(F)c(Cl)c1 +541372,O=C(CN1CCC2(CC1)N=C(c1cccc(F)c1)C(=O)N2)Nc1ccc(F)c(Cl)c1,433.12374,[M+H]+,20.0,test,O=C(CN1CCC2(CC1)N=C(c1cccc(F)c1)C(=O)N2)Nc1ccc(F)c(Cl)c1 +541373,O=C(CN1CCC2(CC1)N=C(c1cccc(F)c1)C(=O)N2)Nc1ccc(F)c(Cl)c1,433.12374,[M+H]+,60.0,test,O=C(CN1CCC2(CC1)N=C(c1cccc(F)c1)C(=O)N2)Nc1ccc(F)c(Cl)c1 +541374,O=C(CN1CCC2(CC1)N=C(c1cccc(F)c1)C(=O)N2)Nc1ccc(F)c(Cl)c1,433.12374,[M+H]+,30.0,test,O=C(CN1CCC2(CC1)N=C(c1cccc(F)c1)C(=O)N2)Nc1ccc(F)c(Cl)c1 +541375,O=C(CN1CCC2(CC1)N=C(c1cccc(F)c1)C(=O)N2)Nc1ccc(F)c(Cl)c1,433.12374,[M+H]+,20.0,test,O=C(CN1CCC2(CC1)N=C(c1cccc(F)c1)C(=O)N2)Nc1ccc(F)c(Cl)c1 +541376,Cc1cc2c(cc1Cl)N(C(=O)Nc1cnc(Oc3c(C)nccc3)cc1)CC2,393.11238,[M-H]-,20.0,test,Cc1cc2c(cc1Cl)N(C(=O)Nc1ccc(Oc3cccnc3C)nc1)CC2 +541377,Cc1cc2c(cc1Cl)N(C(=O)Nc1cnc(Oc3c(C)nccc3)cc1)CC2,393.11238,[M-H]-,20.0,test,Cc1cc2c(cc1Cl)N(C(=O)Nc1ccc(Oc3cccnc3C)nc1)CC2 +541378,Cc1cc2c(cc1Cl)N(C(=O)Nc1cnc(Oc3c(C)nccc3)cc1)CC2,393.11238,[M-H]-,60.0,test,Cc1cc2c(cc1Cl)N(C(=O)Nc1ccc(Oc3cccnc3C)nc1)CC2 +541379,Cc1cc2c(cc1Cl)N(C(=O)Nc1cnc(Oc3c(C)nccc3)cc1)CC2,393.11238,[M-H]-,30.0,test,Cc1cc2c(cc1Cl)N(C(=O)Nc1ccc(Oc3cccnc3C)nc1)CC2 +541380,Cc1cc2c(cc1Cl)N(C(=O)Nc1cnc(Oc3c(C)nccc3)cc1)CC2,393.11238,[M-H]-,20.0,test,Cc1cc2c(cc1Cl)N(C(=O)Nc1ccc(Oc3cccnc3C)nc1)CC2 +541381,Cc1cc2c(cc1Cl)N(C(=O)Nc1cnc(Oc3c(C)nccc3)cc1)CC2,429.08906,[M+Cl]-,20.0,test,Cc1cc2c(cc1Cl)N(C(=O)Nc1ccc(Oc3cccnc3C)nc1)CC2 +541382,Cc1cc2c(cc1Cl)N(C(=O)Nc1cnc(Oc3c(C)nccc3)cc1)CC2,429.08906,[M+Cl]-,20.0,test,Cc1cc2c(cc1Cl)N(C(=O)Nc1ccc(Oc3cccnc3C)nc1)CC2 +541383,Cc1cc2c(cc1Cl)N(C(=O)Nc1cnc(Oc3c(C)nccc3)cc1)CC2,429.08906,[M+Cl]-,15.0,test,Cc1cc2c(cc1Cl)N(C(=O)Nc1ccc(Oc3cccnc3C)nc1)CC2 +541384,Cc1cc2c(cc1Cl)N(C(=O)Nc1cnc(Oc3c(C)nccc3)cc1)CC2,429.08906,[M+Cl]-,20.0,test,Cc1cc2c(cc1Cl)N(C(=O)Nc1ccc(Oc3cccnc3C)nc1)CC2 +541385,Cc1cc2c(cc1Cl)N(C(=O)Nc1cnc(Oc3c(C)nccc3)cc1)CC2,393.11238,[M-H]-,20.0,test,Cc1cc2c(cc1Cl)N(C(=O)Nc1ccc(Oc3cccnc3C)nc1)CC2 +541386,Cc1cc2c(cc1Cl)N(C(=O)Nc1cnc(Oc3c(C)nccc3)cc1)CC2,393.11238,[M-H]-,20.0,test,Cc1cc2c(cc1Cl)N(C(=O)Nc1ccc(Oc3cccnc3C)nc1)CC2 +541387,Cc1cc2c(cc1Cl)N(C(=O)Nc1cnc(Oc3c(C)nccc3)cc1)CC2,393.11238,[M-H]-,60.0,test,Cc1cc2c(cc1Cl)N(C(=O)Nc1ccc(Oc3cccnc3C)nc1)CC2 +541388,Cc1cc2c(cc1Cl)N(C(=O)Nc1cnc(Oc3c(C)nccc3)cc1)CC2,393.11238,[M-H]-,30.0,test,Cc1cc2c(cc1Cl)N(C(=O)Nc1ccc(Oc3cccnc3C)nc1)CC2 +541389,Cc1cc2c(cc1Cl)N(C(=O)Nc1cnc(Oc3c(C)nccc3)cc1)CC2,393.11238,[M-H]-,20.0,test,Cc1cc2c(cc1Cl)N(C(=O)Nc1ccc(Oc3cccnc3C)nc1)CC2 +541390,Cc1cc2c(cc1Cl)N(C(=O)Nc1cnc(Oc3c(C)nccc3)cc1)CC2,429.08906,[M+Cl]-,20.0,test,Cc1cc2c(cc1Cl)N(C(=O)Nc1ccc(Oc3cccnc3C)nc1)CC2 +541391,Cc1cc2c(cc1Cl)N(C(=O)Nc1cnc(Oc3c(C)nccc3)cc1)CC2,429.08906,[M+Cl]-,20.0,test,Cc1cc2c(cc1Cl)N(C(=O)Nc1ccc(Oc3cccnc3C)nc1)CC2 +541392,Cc1cc2c(cc1Cl)N(C(=O)Nc1cnc(Oc3c(C)nccc3)cc1)CC2,429.08906,[M+Cl]-,30.0,test,Cc1cc2c(cc1Cl)N(C(=O)Nc1ccc(Oc3cccnc3C)nc1)CC2 +541393,Cc1cc2c(cc1Cl)N(C(=O)Nc1cnc(Oc3c(C)nccc3)cc1)CC2,429.08906,[M+Cl]-,60.0,test,Cc1cc2c(cc1Cl)N(C(=O)Nc1ccc(Oc3cccnc3C)nc1)CC2 +541394,Cc1cc2c(cc1Cl)N(C(=O)Nc1cnc(Oc3c(C)nccc3)cc1)CC2,429.08906,[M+Cl]-,20.0,test,Cc1cc2c(cc1Cl)N(C(=O)Nc1ccc(Oc3cccnc3C)nc1)CC2 +541395,CN(C)c1cccc(-c2c3c(=O)n(-c4ccccc4Cl)[nH]c3cc(=O)n2C)c1,394.11911,[M]+,20.0,test,CN(C)c1cccc(-c2c3c(=O)n(-c4ccccc4Cl)[nH]c3cc(=O)n2C)c1 +541396,CN(C)c1cccc(-c2c3c(=O)n(-c4ccccc4Cl)[nH]c3cc(=O)n2C)c1,394.11911,[M]+,20.0,test,CN(C)c1cccc(-c2c3c(=O)n(-c4ccccc4Cl)[nH]c3cc(=O)n2C)c1 +541397,CN(C)c1cccc(-c2c3c(=O)n(-c4ccccc4Cl)[nH]c3cc(=O)n2C)c1,394.11911,[M]+,60.0,test,CN(C)c1cccc(-c2c3c(=O)n(-c4ccccc4Cl)[nH]c3cc(=O)n2C)c1 +541398,CN(C)c1cccc(-c2c3c(=O)n(-c4ccccc4Cl)[nH]c3cc(=O)n2C)c1,394.11911,[M]+,20.0,test,CN(C)c1cccc(-c2c3c(=O)n(-c4ccccc4Cl)[nH]c3cc(=O)n2C)c1 +541399,CN(C)c1cccc(-c2c3c(=O)n(-c4ccccc4Cl)[nH]c3cc(=O)n2C)c1,394.11911,[M]+,45.0,test,CN(C)c1cccc(-c2c3c(=O)n(-c4ccccc4Cl)[nH]c3cc(=O)n2C)c1 +541400,Cc1cc2c(cc1Cl)N(C(=O)Nc1cnc(Oc3c(C)nccc3)cc1)CC2,395.12693,[M+H]+,20.0,test,Cc1cc2c(cc1Cl)N(C(=O)Nc1ccc(Oc3cccnc3C)nc1)CC2 +541401,Cc1cc2c(cc1Cl)N(C(=O)Nc1cnc(Oc3c(C)nccc3)cc1)CC2,395.12693,[M+H]+,20.0,test,Cc1cc2c(cc1Cl)N(C(=O)Nc1ccc(Oc3cccnc3C)nc1)CC2 +541402,Cc1cc2c(cc1Cl)N(C(=O)Nc1cnc(Oc3c(C)nccc3)cc1)CC2,395.12693,[M+H]+,60.0,test,Cc1cc2c(cc1Cl)N(C(=O)Nc1ccc(Oc3cccnc3C)nc1)CC2 +541403,Cc1cc2c(cc1Cl)N(C(=O)Nc1cnc(Oc3c(C)nccc3)cc1)CC2,395.12693,[M+H]+,30.0,test,Cc1cc2c(cc1Cl)N(C(=O)Nc1ccc(Oc3cccnc3C)nc1)CC2 +541404,Cc1cc2c(cc1Cl)N(C(=O)Nc1cnc(Oc3c(C)nccc3)cc1)CC2,395.12693,[M+H]+,20.0,test,Cc1cc2c(cc1Cl)N(C(=O)Nc1ccc(Oc3cccnc3C)nc1)CC2 +541405,Cc1cc2c(cc1Cl)N(C(=O)Nc1cnc(Oc3c(C)nccc3)cc1)CC2,395.12693,[M+H]+,60.0,test,Cc1cc2c(cc1Cl)N(C(=O)Nc1ccc(Oc3cccnc3C)nc1)CC2 +541406,Cc1cc2c(cc1Cl)N(C(=O)Nc1cnc(Oc3c(C)nccc3)cc1)CC2,395.12693,[M+H]+,30.0,test,Cc1cc2c(cc1Cl)N(C(=O)Nc1ccc(Oc3cccnc3C)nc1)CC2 +541407,Cc1cc2c(cc1Cl)N(C(=O)Nc1cnc(Oc3c(C)nccc3)cc1)CC2,395.12693,[M+H]+,20.0,test,Cc1cc2c(cc1Cl)N(C(=O)Nc1ccc(Oc3cccnc3C)nc1)CC2 +541408,Cc1cc2c(cc1Cl)N(C(=O)Nc1cnc(Oc3c(C)nccc3)cc1)CC2,395.12693,[M+H]+,20.0,test,Cc1cc2c(cc1Cl)N(C(=O)Nc1ccc(Oc3cccnc3C)nc1)CC2 +541409,Cc1cc2c(cc1Cl)N(C(=O)Nc1cnc(Oc3c(C)nccc3)cc1)CC2,395.12693,[M+H]+,20.0,test,Cc1cc2c(cc1Cl)N(C(=O)Nc1ccc(Oc3cccnc3C)nc1)CC2 +541410,Cc1cc2c(cc1Cl)N(C(=O)Nc1cnc(Oc3c(C)nccc3)cc1)CC2,395.12693,[M+H]+,30.0,test,Cc1cc2c(cc1Cl)N(C(=O)Nc1ccc(Oc3cccnc3C)nc1)CC2 +541411,Cc1cc2c(cc1Cl)N(C(=O)Nc1cnc(Oc3c(C)nccc3)cc1)CC2,395.12693,[M+H]+,60.0,test,Cc1cc2c(cc1Cl)N(C(=O)Nc1ccc(Oc3cccnc3C)nc1)CC2 +541412,Cc1cc2c(cc1Cl)N(C(=O)Nc1cnc(Oc3c(C)nccc3)cc1)CC2,395.12693,[M+H]+,20.0,test,Cc1cc2c(cc1Cl)N(C(=O)Nc1ccc(Oc3cccnc3C)nc1)CC2 +541413,Cc1cc2c(cc1Cl)N(C(=O)Nc1cnc(Oc3c(C)nccc3)cc1)CC2,395.12693,[M+H]+,45.0,test,Cc1cc2c(cc1Cl)N(C(=O)Nc1ccc(Oc3cccnc3C)nc1)CC2 +541414,Cc1cc2c(cc1Cl)N(C(=O)Nc1cnc(Oc3c(C)nccc3)cc1)CC2,395.12693,[M+H]+,60.0,test,Cc1cc2c(cc1Cl)N(C(=O)Nc1ccc(Oc3cccnc3C)nc1)CC2 +541415,Cc1cc2c(cc1Cl)N(C(=O)Nc1cnc(Oc3c(C)nccc3)cc1)CC2,395.12693,[M+H]+,20.0,test,Cc1cc2c(cc1Cl)N(C(=O)Nc1ccc(Oc3cccnc3C)nc1)CC2 +541416,CC(=O)Nc1cccc(/C(C)=N/NC(=O)c2c(-c3ccccc3Cl)noc2C)c1,409.10729,[M-H]-,20.0,test,CC(=O)Nc1cccc(/C(C)=N/NC(=O)c2c(-c3ccccc3Cl)noc2C)c1 +541417,CC(=O)Nc1cccc(/C(C)=N/NC(=O)c2c(-c3ccccc3Cl)noc2C)c1,409.10729,[M-H]-,20.0,test,CC(=O)Nc1cccc(/C(C)=N/NC(=O)c2c(-c3ccccc3Cl)noc2C)c1 +541418,CC(=O)Nc1cccc(/C(C)=N/NC(=O)c2c(-c3ccccc3Cl)noc2C)c1,409.10729,[M-H]-,60.0,test,CC(=O)Nc1cccc(/C(C)=N/NC(=O)c2c(-c3ccccc3Cl)noc2C)c1 +541419,CC(=O)Nc1cccc(/C(C)=N/NC(=O)c2c(-c3ccccc3Cl)noc2C)c1,409.10729,[M-H]-,30.0,test,CC(=O)Nc1cccc(/C(C)=N/NC(=O)c2c(-c3ccccc3Cl)noc2C)c1 +541420,CC(=O)Nc1cccc(/C(C)=N/NC(=O)c2c(-c3ccccc3Cl)noc2C)c1,409.10729,[M-H]-,20.0,test,CC(=O)Nc1cccc(/C(C)=N/NC(=O)c2c(-c3ccccc3Cl)noc2C)c1 +541421,CC(=O)Nc1cccc(/C(C)=N/NC(=O)c2c(-c3ccccc3Cl)noc2C)c1,409.10729,[M-H]-,60.0,test,CC(=O)Nc1cccc(/C(C)=N/NC(=O)c2c(-c3ccccc3Cl)noc2C)c1 +541422,CC(=O)Nc1cccc(/C(C)=N/NC(=O)c2c(-c3ccccc3Cl)noc2C)c1,409.10729,[M-H]-,20.0,test,CC(=O)Nc1cccc(/C(C)=N/NC(=O)c2c(-c3ccccc3Cl)noc2C)c1 +541423,CC(=O)Nc1cccc(/C(C)=N/NC(=O)c2c(-c3ccccc3Cl)noc2C)c1,409.10729,[M-H]-,30.0,test,CC(=O)Nc1cccc(/C(C)=N/NC(=O)c2c(-c3ccccc3Cl)noc2C)c1 +541424,CC(=O)Nc1cccc(/C(C)=N/NC(=O)c2c(-c3ccccc3Cl)noc2C)c1,445.08397,[M+Cl]-,20.0,test,CC(=O)Nc1cccc(/C(C)=N/NC(=O)c2c(-c3ccccc3Cl)noc2C)c1 +541425,CC(=O)Nc1cccc(/C(C)=N/NC(=O)c2c(-c3ccccc3Cl)noc2C)c1,445.08397,[M+Cl]-,20.0,test,CC(=O)Nc1cccc(/C(C)=N/NC(=O)c2c(-c3ccccc3Cl)noc2C)c1 +541426,CC(=O)Nc1cccc(/C(C)=N/NC(=O)c2c(-c3ccccc3Cl)noc2C)c1,445.08397,[M+Cl]-,15.0,test,CC(=O)Nc1cccc(/C(C)=N/NC(=O)c2c(-c3ccccc3Cl)noc2C)c1 +541427,CC(=O)Nc1cccc(/C(C)=N/NC(=O)c2c(-c3ccccc3Cl)noc2C)c1,455.11277,[M+FA]-,20.0,test,CC(=O)Nc1cccc(/C(C)=N/NC(=O)c2c(-c3ccccc3Cl)noc2C)c1 +541428,CC(=O)Nc1cccc(/C(C)=N/NC(=O)c2c(-c3ccccc3Cl)noc2C)c1,455.11277,[M+FA]-,20.0,test,CC(=O)Nc1cccc(/C(C)=N/NC(=O)c2c(-c3ccccc3Cl)noc2C)c1 +541429,CC(=O)Nc1cccc(/C(C)=N/NC(=O)c2c(-c3ccccc3Cl)noc2C)c1,455.11277,[M+FA]-,60.0,test,CC(=O)Nc1cccc(/C(C)=N/NC(=O)c2c(-c3ccccc3Cl)noc2C)c1 +541430,CC(=O)Nc1cccc(/C(C)=N/NC(=O)c2c(-c3ccccc3Cl)noc2C)c1,455.11277,[M+FA]-,15.0,test,CC(=O)Nc1cccc(/C(C)=N/NC(=O)c2c(-c3ccccc3Cl)noc2C)c1 +541431,CC(=O)Nc1cccc(/C(C)=N/NC(=O)c2c(-c3ccccc3Cl)noc2C)c1,455.11277,[M+FA]-,20.0,test,CC(=O)Nc1cccc(/C(C)=N/NC(=O)c2c(-c3ccccc3Cl)noc2C)c1 +541432,CC(=O)Nc1cccc(/C(C)=N/NC(=O)c2c(-c3ccccc3Cl)noc2C)c1,411.12184,[M+H]+,20.0,test,CC(=O)Nc1cccc(/C(C)=N/NC(=O)c2c(-c3ccccc3Cl)noc2C)c1 +541433,CC(=O)Nc1cccc(/C(C)=N/NC(=O)c2c(-c3ccccc3Cl)noc2C)c1,411.12184,[M+H]+,20.0,test,CC(=O)Nc1cccc(/C(C)=N/NC(=O)c2c(-c3ccccc3Cl)noc2C)c1 +541434,CC(=O)Nc1cccc(/C(C)=N/NC(=O)c2c(-c3ccccc3Cl)noc2C)c1,411.12184,[M+H]+,60.0,test,CC(=O)Nc1cccc(/C(C)=N/NC(=O)c2c(-c3ccccc3Cl)noc2C)c1 +541435,CC(=O)Nc1cccc(/C(C)=N/NC(=O)c2c(-c3ccccc3Cl)noc2C)c1,411.12184,[M+H]+,30.0,test,CC(=O)Nc1cccc(/C(C)=N/NC(=O)c2c(-c3ccccc3Cl)noc2C)c1 +541436,CC(=O)Nc1cccc(/C(C)=N/NC(=O)c2c(-c3ccccc3Cl)noc2C)c1,411.12184,[M+H]+,20.0,test,CC(=O)Nc1cccc(/C(C)=N/NC(=O)c2c(-c3ccccc3Cl)noc2C)c1 +541437,Cc1nc2ccccc2c(C(=O)N2CCC(O)(c3ccc(F)cc3)C2)c1,395.14126,[M+FA]-,20.0,test,Cc1cc(C(=O)N2CCC(O)(c3ccc(F)cc3)C2)c2ccccc2n1 +541438,Cc1nc2ccccc2c(C(=O)N2CCC(O)(c3ccc(F)cc3)C2)c1,395.14126,[M+FA]-,60.0,test,Cc1cc(C(=O)N2CCC(O)(c3ccc(F)cc3)C2)c2ccccc2n1 +541439,Cc1nc2ccccc2c(C(=O)N2CCC(O)(c3ccc(F)cc3)C2)c1,395.14126,[M+FA]-,15.0,test,Cc1cc(C(=O)N2CCC(O)(c3ccc(F)cc3)C2)c2ccccc2n1 +541440,Cc1nc2ccccc2c(C(=O)N2CCC(O)(c3ccc(F)cc3)C2)c1,395.14126,[M+FA]-,20.0,test,Cc1cc(C(=O)N2CCC(O)(c3ccc(F)cc3)C2)c2ccccc2n1 +541441,Cc1nc2ccccc2c(C(=O)N2CCC(O)(c3ccc(F)cc3)C2)c1,351.15033,[M+H]+,20.0,test,Cc1cc(C(=O)N2CCC(O)(c3ccc(F)cc3)C2)c2ccccc2n1 +541442,Cc1nc2ccccc2c(C(=O)N2CCC(O)(c3ccc(F)cc3)C2)c1,351.15033,[M+H]+,20.0,test,Cc1cc(C(=O)N2CCC(O)(c3ccc(F)cc3)C2)c2ccccc2n1 +541443,Cc1nc2ccccc2c(C(=O)N2CCC(O)(c3ccc(F)cc3)C2)c1,351.15033,[M+H]+,60.0,test,Cc1cc(C(=O)N2CCC(O)(c3ccc(F)cc3)C2)c2ccccc2n1 +541444,Cc1nc2ccccc2c(C(=O)N2CCC(O)(c3ccc(F)cc3)C2)c1,351.15033,[M+H]+,60.0,test,Cc1cc(C(=O)N2CCC(O)(c3ccc(F)cc3)C2)c2ccccc2n1 +541445,O=C(NCC(c1ccco1)N1CCc2ccccc21)c1cccc(F)c1,349.13578,[M-H]-,20.0,test,O=C(NCC(c1ccco1)N1CCc2ccccc21)c1cccc(F)c1 +541446,O=C(NCC(c1ccco1)N1CCc2ccccc21)c1cccc(F)c1,349.13578,[M-H]-,20.0,test,O=C(NCC(c1ccco1)N1CCc2ccccc21)c1cccc(F)c1 +541447,O=C(NCC(c1ccco1)N1CCc2ccccc21)c1cccc(F)c1,349.13578,[M-H]-,60.0,test,O=C(NCC(c1ccco1)N1CCc2ccccc21)c1cccc(F)c1 +541448,O=C(NCC(c1ccco1)N1CCc2ccccc21)c1cccc(F)c1,349.13578,[M-H]-,30.0,test,O=C(NCC(c1ccco1)N1CCc2ccccc21)c1cccc(F)c1 +541449,O=C(NCC(c1ccco1)N1CCc2ccccc21)c1cccc(F)c1,349.13578,[M-H]-,20.0,test,O=C(NCC(c1ccco1)N1CCc2ccccc21)c1cccc(F)c1 +541450,O=C(NCC(c1ccco1)N1CCc2ccccc21)c1cccc(F)c1,385.11246,[M+Cl]-,20.0,test,O=C(NCC(c1ccco1)N1CCc2ccccc21)c1cccc(F)c1 +541451,O=C(NCC(c1ccco1)N1CCc2ccccc21)c1cccc(F)c1,385.11246,[M+Cl]-,60.0,test,O=C(NCC(c1ccco1)N1CCc2ccccc21)c1cccc(F)c1 +541452,O=C(NCC(c1ccco1)N1CCc2ccccc21)c1cccc(F)c1,395.14126,[M+FA]-,20.0,test,O=C(NCC(c1ccco1)N1CCc2ccccc21)c1cccc(F)c1 +541453,O=C(NCC(c1ccco1)N1CCc2ccccc21)c1cccc(F)c1,395.14126,[M+FA]-,20.0,test,O=C(NCC(c1ccco1)N1CCc2ccccc21)c1cccc(F)c1 +541454,O=C(NCC(c1ccco1)N1CCc2ccccc21)c1cccc(F)c1,395.14126,[M+FA]-,60.0,test,O=C(NCC(c1ccco1)N1CCc2ccccc21)c1cccc(F)c1 +541455,O=C(NCC(c1ccco1)N1CCc2ccccc21)c1cccc(F)c1,395.14126,[M+FA]-,15.0,test,O=C(NCC(c1ccco1)N1CCc2ccccc21)c1cccc(F)c1 +541456,O=C(NCC(c1ccco1)N1CCc2ccccc21)c1cccc(F)c1,395.14126,[M+FA]-,20.0,test,O=C(NCC(c1ccco1)N1CCc2ccccc21)c1cccc(F)c1 +541457,Cc1onc(-c2ccccc2)c1C(=O)N1c2ccc(F)cc2CCC1C,351.15033,[M+H]+,20.0,test,Cc1onc(-c2ccccc2)c1C(=O)N1c2ccc(F)cc2CCC1C +541458,Cc1onc(-c2ccccc2)c1C(=O)N1c2ccc(F)cc2CCC1C,351.15033,[M+H]+,20.0,test,Cc1onc(-c2ccccc2)c1C(=O)N1c2ccc(F)cc2CCC1C +541459,Cc1onc(-c2ccccc2)c1C(=O)N1c2ccc(F)cc2CCC1C,351.15033,[M+H]+,60.0,test,Cc1onc(-c2ccccc2)c1C(=O)N1c2ccc(F)cc2CCC1C +541460,Cc1onc(-c2ccccc2)c1C(=O)N1c2ccc(F)cc2CCC1C,351.15033,[M+H]+,30.0,test,Cc1onc(-c2ccccc2)c1C(=O)N1c2ccc(F)cc2CCC1C +541461,Cc1onc(-c2ccccc2)c1C(=O)N1c2ccc(F)cc2CCC1C,351.15033,[M+H]+,20.0,test,Cc1onc(-c2ccccc2)c1C(=O)N1c2ccc(F)cc2CCC1C +541462,Cc1onc(-c2ccccc2)c1C(=O)N1c2ccc(F)cc2CCC1C,351.15033,[M+H]+,60.0,test,Cc1onc(-c2ccccc2)c1C(=O)N1c2ccc(F)cc2CCC1C +541463,Cc1onc(-c2ccccc2)c1C(=O)N1c2ccc(F)cc2CCC1C,351.15033,[M+H]+,30.0,test,Cc1onc(-c2ccccc2)c1C(=O)N1c2ccc(F)cc2CCC1C +541464,Cc1onc(-c2ccccc2)c1C(=O)N1c2ccc(F)cc2CCC1C,351.15033,[M+H]+,20.0,test,Cc1onc(-c2ccccc2)c1C(=O)N1c2ccc(F)cc2CCC1C +541465,O=C(NCC(c1ccco1)N1CCc2ccccc21)c1cccc(F)c1,351.15033,[M+H]+,20.0,test,O=C(NCC(c1ccco1)N1CCc2ccccc21)c1cccc(F)c1 +541466,O=C(NCC(c1ccco1)N1CCc2ccccc21)c1cccc(F)c1,351.15033,[M+H]+,20.0,test,O=C(NCC(c1ccco1)N1CCc2ccccc21)c1cccc(F)c1 +541467,O=C(NCC(c1ccco1)N1CCc2ccccc21)c1cccc(F)c1,351.15033,[M+H]+,60.0,test,O=C(NCC(c1ccco1)N1CCc2ccccc21)c1cccc(F)c1 +541468,O=C(NCC(c1ccco1)N1CCc2ccccc21)c1cccc(F)c1,351.15033,[M+H]+,15.0,test,O=C(NCC(c1ccco1)N1CCc2ccccc21)c1cccc(F)c1 +541469,O=C(NCC(c1ccco1)N1CCc2ccccc21)c1cccc(F)c1,351.15033,[M+H]+,20.0,test,O=C(NCC(c1ccco1)N1CCc2ccccc21)c1cccc(F)c1 +541470,O=C(NCC(c1ccco1)N1CCc2ccccc21)c1cccc(F)c1,351.15033,[M+H]+,20.0,test,O=C(NCC(c1ccco1)N1CCc2ccccc21)c1cccc(F)c1 +541471,O=C(NCC(c1ccco1)N1CCc2ccccc21)c1cccc(F)c1,351.15033,[M+H]+,60.0,test,O=C(NCC(c1ccco1)N1CCc2ccccc21)c1cccc(F)c1 +541472,O=C(NCC(c1ccco1)N1CCc2ccccc21)c1cccc(F)c1,351.15033,[M+H]+,15.0,test,O=C(NCC(c1ccco1)N1CCc2ccccc21)c1cccc(F)c1 +541473,CS(=O)(=O)N(CC(=O)Nc1ccc(Oc2ccccc2)cc1)c1ccccc1F,413.09768,[M-H]-,20.0,test,CS(=O)(=O)N(CC(=O)Nc1ccc(Oc2ccccc2)cc1)c1ccccc1F +541474,CS(=O)(=O)N(CC(=O)Nc1ccc(Oc2ccccc2)cc1)c1ccccc1F,413.09768,[M-H]-,20.0,test,CS(=O)(=O)N(CC(=O)Nc1ccc(Oc2ccccc2)cc1)c1ccccc1F +541475,CS(=O)(=O)N(CC(=O)Nc1ccc(Oc2ccccc2)cc1)c1ccccc1F,413.09768,[M-H]-,60.0,test,CS(=O)(=O)N(CC(=O)Nc1ccc(Oc2ccccc2)cc1)c1ccccc1F +541476,CS(=O)(=O)N(CC(=O)Nc1ccc(Oc2ccccc2)cc1)c1ccccc1F,413.09768,[M-H]-,15.0,test,CS(=O)(=O)N(CC(=O)Nc1ccc(Oc2ccccc2)cc1)c1ccccc1F +541477,CS(=O)(=O)N(CC(=O)Nc1ccc(Oc2ccccc2)cc1)c1ccccc1F,413.09768,[M-H]-,20.0,test,CS(=O)(=O)N(CC(=O)Nc1ccc(Oc2ccccc2)cc1)c1ccccc1F +541478,CS(=O)(=O)N(CC(=O)Nc1ccc(Oc2ccccc2)cc1)c1ccccc1F,413.09768,[M-H]-,15.0,test,CS(=O)(=O)N(CC(=O)Nc1ccc(Oc2ccccc2)cc1)c1ccccc1F +541479,CS(=O)(=O)N(CC(=O)Nc1ccc(Oc2ccccc2)cc1)c1ccccc1F,413.09768,[M-H]-,20.0,test,CS(=O)(=O)N(CC(=O)Nc1ccc(Oc2ccccc2)cc1)c1ccccc1F +541480,CS(=O)(=O)N(CC(=O)Nc1ccc(Oc2ccccc2)cc1)c1ccccc1F,413.09768,[M-H]-,60.0,test,CS(=O)(=O)N(CC(=O)Nc1ccc(Oc2ccccc2)cc1)c1ccccc1F +541481,CS(=O)(=O)N(CC(=O)Nc1ccc(Oc2ccccc2)cc1)c1ccccc1F,459.10316,[M+FA]-,20.0,test,CS(=O)(=O)N(CC(=O)Nc1ccc(Oc2ccccc2)cc1)c1ccccc1F +541482,CS(=O)(=O)N(CC(=O)Nc1ccc(Oc2ccccc2)cc1)c1ccccc1F,459.10316,[M+FA]-,20.0,test,CS(=O)(=O)N(CC(=O)Nc1ccc(Oc2ccccc2)cc1)c1ccccc1F +541483,CS(=O)(=O)N(CC(=O)Nc1ccc(Oc2ccccc2)cc1)c1ccccc1F,459.10316,[M+FA]-,60.0,test,CS(=O)(=O)N(CC(=O)Nc1ccc(Oc2ccccc2)cc1)c1ccccc1F +541484,CS(=O)(=O)N(CC(=O)Nc1ccc(Oc2ccccc2)cc1)c1ccccc1F,459.10316,[M+FA]-,15.0,test,CS(=O)(=O)N(CC(=O)Nc1ccc(Oc2ccccc2)cc1)c1ccccc1F +541485,CS(=O)(=O)N(CC(=O)Nc1ccc(Oc2ccccc2)cc1)c1ccccc1F,459.10316,[M+FA]-,20.0,test,CS(=O)(=O)N(CC(=O)Nc1ccc(Oc2ccccc2)cc1)c1ccccc1F +541486,CS(=O)(=O)N(CC(=O)Nc1ccc(Oc2ccccc2)cc1)c1ccccc1F,415.11223,[M+H]+,20.0,test,CS(=O)(=O)N(CC(=O)Nc1ccc(Oc2ccccc2)cc1)c1ccccc1F +541487,CS(=O)(=O)N(CC(=O)Nc1ccc(Oc2ccccc2)cc1)c1ccccc1F,415.11223,[M+H]+,20.0,test,CS(=O)(=O)N(CC(=O)Nc1ccc(Oc2ccccc2)cc1)c1ccccc1F +541488,CS(=O)(=O)N(CC(=O)Nc1ccc(Oc2ccccc2)cc1)c1ccccc1F,415.11223,[M+H]+,60.0,test,CS(=O)(=O)N(CC(=O)Nc1ccc(Oc2ccccc2)cc1)c1ccccc1F +541489,CS(=O)(=O)N(CC(=O)Nc1ccc(Oc2ccccc2)cc1)c1ccccc1F,415.11223,[M+H]+,15.0,test,CS(=O)(=O)N(CC(=O)Nc1ccc(Oc2ccccc2)cc1)c1ccccc1F +541490,CS(=O)(=O)N(CC(=O)Nc1ccc(Oc2ccccc2)cc1)c1ccccc1F,415.11223,[M+H]+,20.0,test,CS(=O)(=O)N(CC(=O)Nc1ccc(Oc2ccccc2)cc1)c1ccccc1F +541491,CS(=O)(=O)N(CC(=O)Nc1ccc(Oc2ccccc2)cc1)c1ccccc1F,415.11223,[M+H]+,60.0,test,CS(=O)(=O)N(CC(=O)Nc1ccc(Oc2ccccc2)cc1)c1ccccc1F +541492,CS(=O)(=O)N(CC(=O)Nc1ccc(Oc2ccccc2)cc1)c1ccccc1F,415.11223,[M+H]+,20.0,test,CS(=O)(=O)N(CC(=O)Nc1ccc(Oc2ccccc2)cc1)c1ccccc1F +541493,CS(=O)(=O)N(CC(=O)Nc1ccc(Oc2ccccc2)cc1)c1ccccc1F,415.11223,[M+H]+,15.0,test,CS(=O)(=O)N(CC(=O)Nc1ccc(Oc2ccccc2)cc1)c1ccccc1F +541494,CNC(=O)c1cc(NC(=O)c2c(C3CC3)oc(-c3ccccc3)n2)ccc1,406.14084,[M+FA]-,20.0,test,CNC(=O)c1cccc(NC(=O)c2nc(-c3ccccc3)oc2C2CC2)c1 +541495,CNC(=O)c1cc(NC(=O)c2c(C3CC3)oc(-c3ccccc3)n2)ccc1,406.14084,[M+FA]-,20.0,test,CNC(=O)c1cccc(NC(=O)c2nc(-c3ccccc3)oc2C2CC2)c1 +541496,CNC(=O)c1cc(NC(=O)c2c(C3CC3)oc(-c3ccccc3)n2)ccc1,406.14084,[M+FA]-,60.0,test,CNC(=O)c1cccc(NC(=O)c2nc(-c3ccccc3)oc2C2CC2)c1 +541497,CNC(=O)c1cc(NC(=O)c2c(C3CC3)oc(-c3ccccc3)n2)ccc1,406.14084,[M+FA]-,15.0,test,CNC(=O)c1cccc(NC(=O)c2nc(-c3ccccc3)oc2C2CC2)c1 +541498,CNC(=O)c1cc(NC(=O)c2c(C3CC3)oc(-c3ccccc3)n2)ccc1,406.14084,[M+FA]-,20.0,test,CNC(=O)c1cccc(NC(=O)c2nc(-c3ccccc3)oc2C2CC2)c1 +541499,CNC(=O)c1cc(NC(=O)c2c(C3CC3)oc(-c3ccccc3)n2)ccc1,362.14992,[M+H]+,20.0,test,CNC(=O)c1cccc(NC(=O)c2nc(-c3ccccc3)oc2C2CC2)c1 +541500,CNC(=O)c1cc(NC(=O)c2c(C3CC3)oc(-c3ccccc3)n2)ccc1,362.14992,[M+H]+,20.0,test,CNC(=O)c1cccc(NC(=O)c2nc(-c3ccccc3)oc2C2CC2)c1 +541501,CNC(=O)c1cc(NC(=O)c2c(C3CC3)oc(-c3ccccc3)n2)ccc1,362.14992,[M+H]+,60.0,test,CNC(=O)c1cccc(NC(=O)c2nc(-c3ccccc3)oc2C2CC2)c1 +541502,CNC(=O)c1cc(NC(=O)c2c(C3CC3)oc(-c3ccccc3)n2)ccc1,362.14992,[M+H]+,15.0,test,CNC(=O)c1cccc(NC(=O)c2nc(-c3ccccc3)oc2C2CC2)c1 +541503,CNC(=O)c1cc(NC(=O)c2c(C3CC3)oc(-c3ccccc3)n2)ccc1,362.14992,[M+H]+,20.0,test,CNC(=O)c1cccc(NC(=O)c2nc(-c3ccccc3)oc2C2CC2)c1 +541504,CNC(=O)c1cc(NC(=O)c2c(C3CC3)oc(-c3ccccc3)n2)ccc1,362.14992,[M+H]+,60.0,test,CNC(=O)c1cccc(NC(=O)c2nc(-c3ccccc3)oc2C2CC2)c1 +541505,CNC(=O)c1cc(NC(=O)c2c(C3CC3)oc(-c3ccccc3)n2)ccc1,362.14992,[M+H]+,15.0,test,CNC(=O)c1cccc(NC(=O)c2nc(-c3ccccc3)oc2C2CC2)c1 +541506,CNC(=O)c1cc(NC(=O)c2c(C3CC3)oc(-c3ccccc3)n2)ccc1,362.14992,[M+H]+,20.0,test,CNC(=O)c1cccc(NC(=O)c2nc(-c3ccccc3)oc2C2CC2)c1 +541507,CNC(=O)c1cc(NC(=O)c2c(C3CC3)oc(-c3ccccc3)n2)ccc1,362.14992,[M+H]+,20.0,test,CNC(=O)c1cccc(NC(=O)c2nc(-c3ccccc3)oc2C2CC2)c1 +541508,CNC(=O)c1cc(NC(=O)c2c(C3CC3)oc(-c3ccccc3)n2)ccc1,362.14992,[M+H]+,20.0,test,CNC(=O)c1cccc(NC(=O)c2nc(-c3ccccc3)oc2C2CC2)c1 +541509,CNC(=O)c1cc(NC(=O)c2c(C3CC3)oc(-c3ccccc3)n2)ccc1,362.14992,[M+H]+,30.0,test,CNC(=O)c1cccc(NC(=O)c2nc(-c3ccccc3)oc2C2CC2)c1 +541510,CNC(=O)c1cc(NC(=O)c2c(C3CC3)oc(-c3ccccc3)n2)ccc1,362.14992,[M+H]+,60.0,test,CNC(=O)c1cccc(NC(=O)c2nc(-c3ccccc3)oc2C2CC2)c1 +541511,CNC(=O)c1cc(NC(=O)c2c(C3CC3)oc(-c3ccccc3)n2)ccc1,362.14992,[M+H]+,15.0,test,CNC(=O)c1cccc(NC(=O)c2nc(-c3ccccc3)oc2C2CC2)c1 +541512,CNC(=O)c1cc(NC(=O)c2c(C3CC3)oc(-c3ccccc3)n2)ccc1,362.14992,[M+H]+,20.0,test,CNC(=O)c1cccc(NC(=O)c2nc(-c3ccccc3)oc2C2CC2)c1 +541513,CNC(=O)c1cc(NC(=O)c2c(C3CC3)oc(-c3ccccc3)n2)ccc1,362.14992,[M+H]+,60.0,test,CNC(=O)c1cccc(NC(=O)c2nc(-c3ccccc3)oc2C2CC2)c1 +541514,CNC(=O)c1cc(NC(=O)c2c(C3CC3)oc(-c3ccccc3)n2)ccc1,362.14992,[M+H]+,20.0,test,CNC(=O)c1cccc(NC(=O)c2nc(-c3ccccc3)oc2C2CC2)c1 +541515,CNC(=O)c1cc(NC(=O)c2c(C3CC3)oc(-c3ccccc3)n2)ccc1,379.17646,[M+NH4]+,20.0,test,CNC(=O)c1cccc(NC(=O)c2nc(-c3ccccc3)oc2C2CC2)c1 +541516,CNC(=O)c1cc(NC(=O)c2c(C3CC3)oc(-c3ccccc3)n2)ccc1,379.17646,[M+NH4]+,20.0,test,CNC(=O)c1cccc(NC(=O)c2nc(-c3ccccc3)oc2C2CC2)c1 +541517,CNC(=O)c1cc(NC(=O)c2c(C3CC3)oc(-c3ccccc3)n2)ccc1,379.17646,[M+NH4]+,60.0,test,CNC(=O)c1cccc(NC(=O)c2nc(-c3ccccc3)oc2C2CC2)c1 +541518,CNC(=O)c1cc(NC(=O)c2c(C3CC3)oc(-c3ccccc3)n2)ccc1,379.17646,[M+NH4]+,15.0,test,CNC(=O)c1cccc(NC(=O)c2nc(-c3ccccc3)oc2C2CC2)c1 +541519,CNC(=O)c1cc(NC(=O)c2c(C3CC3)oc(-c3ccccc3)n2)ccc1,379.17646,[M+NH4]+,20.0,test,CNC(=O)c1cccc(NC(=O)c2nc(-c3ccccc3)oc2C2CC2)c1 +541520,COCCOc1ccc(-c2cn(-c3ccccc3)c3c2c(=O)[nH]cn3)cc1,362.14992,[M+H]+,45.0,test,COCCOc1ccc(-c2cn(-c3ccccc3)c3nc[nH]c(=O)c23)cc1 +541521,COCCOc1ccc(-c2cn(-c3ccccc3)c3c2c(=O)[nH]cn3)cc1,362.14992,[M+H]+,45.0,test,COCCOc1ccc(-c2cn(-c3ccccc3)c3nc[nH]c(=O)c23)cc1 +541522,COCCOc1ccc(-c2cn(-c3ccccc3)c3c2c(=O)[nH]cn3)cc1,362.14992,[M+H]+,20.0,test,COCCOc1ccc(-c2cn(-c3ccccc3)c3nc[nH]c(=O)c23)cc1 +541523,COCCOc1ccc(-c2cn(-c3ccccc3)c3c2c(=O)[nH]cn3)cc1,362.14992,[M+H]+,60.0,test,COCCOc1ccc(-c2cn(-c3ccccc3)c3nc[nH]c(=O)c23)cc1 +541524,COCCOc1ccc(-c2cn(-c3ccccc3)c3c2c(=O)[nH]cn3)cc1,362.14992,[M+H]+,45.0,test,COCCOc1ccc(-c2cn(-c3ccccc3)c3nc[nH]c(=O)c23)cc1 +541525,COc1ccc(/C=N/NC(=O)c2cccnc2)cc1COc1ccccc1,360.13537,[M-H]-,20.0,test,COc1ccc(/C=N/NC(=O)c2cccnc2)cc1COc1ccccc1 +541526,COc1ccc(/C=N/NC(=O)c2cccnc2)cc1COc1ccccc1,360.13537,[M-H]-,20.0,test,COc1ccc(/C=N/NC(=O)c2cccnc2)cc1COc1ccccc1 +541527,COc1ccc(/C=N/NC(=O)c2cccnc2)cc1COc1ccccc1,360.13537,[M-H]-,60.0,test,COc1ccc(/C=N/NC(=O)c2cccnc2)cc1COc1ccccc1 +541528,COc1ccc(/C=N/NC(=O)c2cccnc2)cc1COc1ccccc1,360.13537,[M-H]-,30.0,test,COc1ccc(/C=N/NC(=O)c2cccnc2)cc1COc1ccccc1 +541529,COc1ccc(/C=N/NC(=O)c2cccnc2)cc1COc1ccccc1,360.13537,[M-H]-,20.0,test,COc1ccc(/C=N/NC(=O)c2cccnc2)cc1COc1ccccc1 +541530,COc1ccc(/C=N/NC(=O)c2cccnc2)cc1COc1ccccc1,360.13537,[M-H]-,30.0,test,COc1ccc(/C=N/NC(=O)c2cccnc2)cc1COc1ccccc1 +541531,COc1ccc(/C=N/NC(=O)c2cccnc2)cc1COc1ccccc1,360.13537,[M-H]-,60.0,test,COc1ccc(/C=N/NC(=O)c2cccnc2)cc1COc1ccccc1 +541532,COc1ccc(/C=N/NC(=O)c2cccnc2)cc1COc1ccccc1,360.13537,[M-H]-,20.0,test,COc1ccc(/C=N/NC(=O)c2cccnc2)cc1COc1ccccc1 +541533,COc1ccc(/C=N/NC(=O)c2cccnc2)cc1COc1ccccc1,362.14992,[M+H]+,20.0,test,COc1ccc(/C=N/NC(=O)c2cccnc2)cc1COc1ccccc1 +541534,COc1ccc(/C=N/NC(=O)c2cccnc2)cc1COc1ccccc1,362.14992,[M+H]+,20.0,test,COc1ccc(/C=N/NC(=O)c2cccnc2)cc1COc1ccccc1 +541535,COc1ccc(/C=N/NC(=O)c2cccnc2)cc1COc1ccccc1,362.14992,[M+H]+,60.0,test,COc1ccc(/C=N/NC(=O)c2cccnc2)cc1COc1ccccc1 +541536,COc1ccc(/C=N/NC(=O)c2cccnc2)cc1COc1ccccc1,362.14992,[M+H]+,30.0,test,COc1ccc(/C=N/NC(=O)c2cccnc2)cc1COc1ccccc1 +541537,COc1ccc(/C=N/NC(=O)c2cccnc2)cc1COc1ccccc1,362.14992,[M+H]+,20.0,test,COc1ccc(/C=N/NC(=O)c2cccnc2)cc1COc1ccccc1 +541538,COc1ccc(/C=N/NC(=O)c2cccnc2)cc1COc1ccccc1,362.14992,[M+H]+,60.0,test,COc1ccc(/C=N/NC(=O)c2cccnc2)cc1COc1ccccc1 +541539,COc1ccc(/C=N/NC(=O)c2cccnc2)cc1COc1ccccc1,362.14992,[M+H]+,30.0,test,COc1ccc(/C=N/NC(=O)c2cccnc2)cc1COc1ccccc1 +541540,COc1ccc(/C=N/NC(=O)c2cccnc2)cc1COc1ccccc1,362.14992,[M+H]+,20.0,test,COc1ccc(/C=N/NC(=O)c2cccnc2)cc1COc1ccccc1 +541541,CNC(=O)c1c(C)oc2c1ccc(Oc1ncnc3cc(OC)c(OC)cc13)c2,394.13975,[M+H]+,20.0,test,CNC(=O)c1c(C)oc2cc(Oc3ncnc4cc(OC)c(OC)cc34)ccc12 +541542,CNC(=O)c1c(C)oc2c1ccc(Oc1ncnc3cc(OC)c(OC)cc13)c2,394.13975,[M+H]+,20.0,test,CNC(=O)c1c(C)oc2cc(Oc3ncnc4cc(OC)c(OC)cc34)ccc12 +541543,CNC(=O)c1c(C)oc2c1ccc(Oc1ncnc3cc(OC)c(OC)cc13)c2,394.13975,[M+H]+,60.0,test,CNC(=O)c1c(C)oc2cc(Oc3ncnc4cc(OC)c(OC)cc34)ccc12 +541544,CNC(=O)c1c(C)oc2c1ccc(Oc1ncnc3cc(OC)c(OC)cc13)c2,394.13975,[M+H]+,20.0,test,CNC(=O)c1c(C)oc2cc(Oc3ncnc4cc(OC)c(OC)cc34)ccc12 +541545,CNC(=O)c1c(C)oc2c1ccc(Oc1ncnc3cc(OC)c(OC)cc13)c2,394.13975,[M+H]+,60.0,test,CNC(=O)c1c(C)oc2cc(Oc3ncnc4cc(OC)c(OC)cc34)ccc12 +541546,CNC(=O)c1c(C)oc2c1ccc(Oc1ncnc3cc(OC)c(OC)cc13)c2,394.13975,[M+H]+,20.0,test,CNC(=O)c1c(C)oc2cc(Oc3ncnc4cc(OC)c(OC)cc34)ccc12 +541547,CNC(=O)c1c(C)oc2c1ccc(Oc1ncnc3cc(OC)c(OC)cc13)c2,394.13975,[M+H]+,20.0,test,CNC(=O)c1c(C)oc2cc(Oc3ncnc4cc(OC)c(OC)cc34)ccc12 +541548,CNC(=O)c1c(C)oc2c1ccc(Oc1ncnc3cc(OC)c(OC)cc13)c2,394.13975,[M+H]+,20.0,test,CNC(=O)c1c(C)oc2cc(Oc3ncnc4cc(OC)c(OC)cc34)ccc12 +541549,CNC(=O)c1c(C)oc2c1ccc(Oc1ncnc3cc(OC)c(OC)cc13)c2,394.13975,[M+H]+,60.0,test,CNC(=O)c1c(C)oc2cc(Oc3ncnc4cc(OC)c(OC)cc34)ccc12 +541550,CNC(=O)c1c(C)oc2c1ccc(Oc1ncnc3cc(OC)c(OC)cc13)c2,394.13975,[M+H]+,20.0,test,CNC(=O)c1c(C)oc2cc(Oc3ncnc4cc(OC)c(OC)cc34)ccc12 +541551,CNC(=O)c1c(C)oc2c1ccc(Oc1ncnc3cc(OC)c(OC)cc13)c2,394.13975,[M+H]+,45.0,test,CNC(=O)c1c(C)oc2cc(Oc3ncnc4cc(OC)c(OC)cc34)ccc12 +541552,CCOC(=O)Cn1nc(-c2cc3c(cc2)OCC(=O)N3C)c2ccccc2c1=O,394.13975,[M+H]+,30.0,test,CCOC(=O)Cn1nc(-c2ccc3c(c2)N(C)C(=O)CO3)c2ccccc2c1=O +541553,CCOC(=O)Cn1nc(-c2cc3c(cc2)OCC(=O)N3C)c2ccccc2c1=O,394.13975,[M+H]+,30.0,test,CCOC(=O)Cn1nc(-c2ccc3c(c2)N(C)C(=O)CO3)c2ccccc2c1=O +541554,CCOC(=O)Cn1nc(-c2cc3c(cc2)OCC(=O)N3C)c2ccccc2c1=O,394.13975,[M+H]+,60.0,test,CCOC(=O)Cn1nc(-c2ccc3c(c2)N(C)C(=O)CO3)c2ccccc2c1=O +541555,CCOC(=O)Cn1nc(-c2cc3c(cc2)OCC(=O)N3C)c2ccccc2c1=O,394.13975,[M+H]+,20.0,test,CCOC(=O)Cn1nc(-c2ccc3c(c2)N(C)C(=O)CO3)c2ccccc2c1=O +541556,CCOC(=O)Cn1nc(-c2cc3c(cc2)OCC(=O)N3C)c2ccccc2c1=O,394.13975,[M+H]+,30.0,test,CCOC(=O)Cn1nc(-c2ccc3c(c2)N(C)C(=O)CO3)c2ccccc2c1=O +541557,CCOc1ccccc1N=Nc1c(C)[nH]n(-c2nc(-c3ccccc3)cs2)c1=O,406.13322,[M+H]+,20.0,test,CCOc1ccccc1N=Nc1c(C)[nH]n(-c2nc(-c3ccccc3)cs2)c1=O +541558,CCOc1ccccc1N=Nc1c(C)[nH]n(-c2nc(-c3ccccc3)cs2)c1=O,406.13322,[M+H]+,20.0,test,CCOc1ccccc1N=Nc1c(C)[nH]n(-c2nc(-c3ccccc3)cs2)c1=O +541559,CCOc1ccccc1N=Nc1c(C)[nH]n(-c2nc(-c3ccccc3)cs2)c1=O,406.13322,[M+H]+,60.0,test,CCOc1ccccc1N=Nc1c(C)[nH]n(-c2nc(-c3ccccc3)cs2)c1=O +541560,CCOc1ccccc1N=Nc1c(C)[nH]n(-c2nc(-c3ccccc3)cs2)c1=O,406.13322,[M+H]+,20.0,test,CCOc1ccccc1N=Nc1c(C)[nH]n(-c2nc(-c3ccccc3)cs2)c1=O +541561,CCOc1ccccc1N=Nc1c(C)[nH]n(-c2nc(-c3ccccc3)cs2)c1=O,406.13322,[M+H]+,45.0,test,CCOc1ccccc1N=Nc1c(C)[nH]n(-c2nc(-c3ccccc3)cs2)c1=O +541562,CCOc1ccccc1N=Nc1c(C)[nH]n(-c2nc(-c3ccccc3)cs2)c1=O,406.13322,[M+H]+,20.0,test,CCOc1ccccc1N=Nc1c(C)[nH]n(-c2nc(-c3ccccc3)cs2)c1=O +541563,CCOc1ccccc1N=Nc1c(C)[nH]n(-c2nc(-c3ccccc3)cs2)c1=O,406.13322,[M+H]+,20.0,test,CCOc1ccccc1N=Nc1c(C)[nH]n(-c2nc(-c3ccccc3)cs2)c1=O +541564,CCOc1ccccc1N=Nc1c(C)[nH]n(-c2nc(-c3ccccc3)cs2)c1=O,406.13322,[M+H]+,60.0,test,CCOc1ccccc1N=Nc1c(C)[nH]n(-c2nc(-c3ccccc3)cs2)c1=O +541565,CCOc1ccccc1N=Nc1c(C)[nH]n(-c2nc(-c3ccccc3)cs2)c1=O,406.13322,[M+H]+,20.0,test,CCOc1ccccc1N=Nc1c(C)[nH]n(-c2nc(-c3ccccc3)cs2)c1=O +541566,CCOc1ccccc1N=Nc1c(C)[nH]n(-c2nc(-c3ccccc3)cs2)c1=O,406.13322,[M+H]+,45.0,test,CCOc1ccccc1N=Nc1c(C)[nH]n(-c2nc(-c3ccccc3)cs2)c1=O +541567,Nc1ncc(-c2nc(C(=O)Nc3cc4c(nc3)nc(N3CCOCC3)o4)ccc2)cc1,418.16221,[M+H]+,20.0,test,Nc1ccc(-c2cccc(C(=O)Nc3cnc4nc(N5CCOCC5)oc4c3)n2)cn1 +541568,Nc1ncc(-c2nc(C(=O)Nc3cc4c(nc3)nc(N3CCOCC3)o4)ccc2)cc1,418.16221,[M+H]+,20.0,test,Nc1ccc(-c2cccc(C(=O)Nc3cnc4nc(N5CCOCC5)oc4c3)n2)cn1 +541569,Nc1ncc(-c2nc(C(=O)Nc3cc4c(nc3)nc(N3CCOCC3)o4)ccc2)cc1,418.16221,[M+H]+,60.0,test,Nc1ccc(-c2cccc(C(=O)Nc3cnc4nc(N5CCOCC5)oc4c3)n2)cn1 +541570,Nc1ncc(-c2nc(C(=O)Nc3cc4c(nc3)nc(N3CCOCC3)o4)ccc2)cc1,418.16221,[M+H]+,20.0,test,Nc1ccc(-c2cccc(C(=O)Nc3cnc4nc(N5CCOCC5)oc4c3)n2)cn1 +541571,Nc1ncc(-c2nc(C(=O)Nc3cc4c(nc3)nc(N3CCOCC3)o4)ccc2)cc1,418.16221,[M+H]+,60.0,test,Nc1ccc(-c2cccc(C(=O)Nc3cnc4nc(N5CCOCC5)oc4c3)n2)cn1 +541572,COc1cc2c(cc1)cc(C(C)C(=O)Oc1ccc(C(N)=S)cc1)cc2,364.10129,[M-H]-,20.0,test,COc1ccc2cc(C(C)C(=O)Oc3ccc(C(N)=S)cc3)ccc2c1 +541573,COc1cc2c(cc1)cc(C(C)C(=O)Oc1ccc(C(N)=S)cc1)cc2,364.10129,[M-H]-,20.0,test,COc1ccc2cc(C(C)C(=O)Oc3ccc(C(N)=S)cc3)ccc2c1 +541574,COc1cc2c(cc1)cc(C(C)C(=O)Oc1ccc(C(N)=S)cc1)cc2,364.10129,[M-H]-,60.0,test,COc1ccc2cc(C(C)C(=O)Oc3ccc(C(N)=S)cc3)ccc2c1 +541575,COc1cc2c(cc1)cc(C(C)C(=O)Oc1ccc(C(N)=S)cc1)cc2,364.10129,[M-H]-,20.0,test,COc1ccc2cc(C(C)C(=O)Oc3ccc(C(N)=S)cc3)ccc2c1 +541576,COc1cc2c(cc1)cc(C(C)C(=O)Oc1ccc(C(N)=S)cc1)cc2,364.10129,[M-H]-,45.0,test,COc1ccc2cc(C(C)C(=O)Oc3ccc(C(N)=S)cc3)ccc2c1 +541577,COc1cc2c(cc1)cc(C(C)C(=O)Oc1ccc(C(N)=S)cc1)cc2,400.07797,[M+Cl]-,20.0,test,COc1ccc2cc(C(C)C(=O)Oc3ccc(C(N)=S)cc3)ccc2c1 +541578,COc1cc2c(cc1)cc(C(C)C(=O)Oc1ccc(C(N)=S)cc1)cc2,400.07797,[M+Cl]-,20.0,test,COc1ccc2cc(C(C)C(=O)Oc3ccc(C(N)=S)cc3)ccc2c1 +541579,COc1cc2c(cc1)cc(C(C)C(=O)Oc1ccc(C(N)=S)cc1)cc2,366.11584,[M+H]+,15.0,test,COc1ccc2cc(C(C)C(=O)Oc3ccc(C(N)=S)cc3)ccc2c1 +541580,COc1cc2c(cc1)cc(C(C)C(=O)Oc1ccc(C(N)=S)cc1)cc2,366.11584,[M+H]+,15.0,test,COc1ccc2cc(C(C)C(=O)Oc3ccc(C(N)=S)cc3)ccc2c1 +541581,COc1cc2c(cc1)cc(C(C)C(=O)Oc1ccc(C(N)=S)cc1)cc2,366.11584,[M+H]+,20.0,test,COc1ccc2cc(C(C)C(=O)Oc3ccc(C(N)=S)cc3)ccc2c1 +541582,COc1cc2c(cc1)cc(C(C)C(=O)Oc1ccc(C(N)=S)cc1)cc2,366.11584,[M+H]+,60.0,test,COc1ccc2cc(C(C)C(=O)Oc3ccc(C(N)=S)cc3)ccc2c1 +541583,COc1cc2c(cc1)cc(C(C)C(=O)Oc1ccc(C(N)=S)cc1)cc2,366.11584,[M+H]+,15.0,test,COc1ccc2cc(C(C)C(=O)Oc3ccc(C(N)=S)cc3)ccc2c1 +541584,COc1cc2c(cc1)cc(C(C)C(=O)Oc1ccc(C(N)=S)cc1)cc2,366.11584,[M+H]+,20.0,test,COc1ccc2cc(C(C)C(=O)Oc3ccc(C(N)=S)cc3)ccc2c1 +541585,COc1cc2c(cc1)cc(C(C)C(=O)Oc1ccc(C(N)=S)cc1)cc2,366.11584,[M+H]+,60.0,test,COc1ccc2cc(C(C)C(=O)Oc3ccc(C(N)=S)cc3)ccc2c1 +541586,COc1cc2c(cc1)cc(C(C)C(=O)Oc1ccc(C(N)=S)cc1)cc2,366.11584,[M+H]+,15.0,test,COc1ccc2cc(C(C)C(=O)Oc3ccc(C(N)=S)cc3)ccc2c1 +541587,Cc1c(C)cc(C(=O)COc2cccc(NC(=O)c3cccs3)c2)cc1,364.10129,[M-H]-,20.0,test,Cc1ccc(C(=O)COc2cccc(NC(=O)c3cccs3)c2)cc1C +541588,Cc1c(C)cc(C(=O)COc2cccc(NC(=O)c3cccs3)c2)cc1,364.10129,[M-H]-,20.0,test,Cc1ccc(C(=O)COc2cccc(NC(=O)c3cccs3)c2)cc1C +541589,Cc1c(C)cc(C(=O)COc2cccc(NC(=O)c3cccs3)c2)cc1,364.10129,[M-H]-,60.0,test,Cc1ccc(C(=O)COc2cccc(NC(=O)c3cccs3)c2)cc1C +541590,Cc1c(C)cc(C(=O)COc2cccc(NC(=O)c3cccs3)c2)cc1,364.10129,[M-H]-,30.0,test,Cc1ccc(C(=O)COc2cccc(NC(=O)c3cccs3)c2)cc1C +541591,Cc1c(C)cc(C(=O)COc2cccc(NC(=O)c3cccs3)c2)cc1,364.10129,[M-H]-,20.0,test,Cc1ccc(C(=O)COc2cccc(NC(=O)c3cccs3)c2)cc1C +541592,Cc1c(C)cc(C(=O)COc2cccc(NC(=O)c3cccs3)c2)cc1,364.10129,[M-H]-,60.0,test,Cc1ccc(C(=O)COc2cccc(NC(=O)c3cccs3)c2)cc1C +541593,Cc1c(C)cc(C(=O)COc2cccc(NC(=O)c3cccs3)c2)cc1,364.10129,[M-H]-,30.0,test,Cc1ccc(C(=O)COc2cccc(NC(=O)c3cccs3)c2)cc1C +541594,Cc1c(C)cc(C(=O)COc2cccc(NC(=O)c3cccs3)c2)cc1,364.10129,[M-H]-,20.0,test,Cc1ccc(C(=O)COc2cccc(NC(=O)c3cccs3)c2)cc1C +541595,Cc1c(C)cc(C(=O)COc2cccc(NC(=O)c3cccs3)c2)cc1,400.07797,[M+Cl]-,20.0,test,Cc1ccc(C(=O)COc2cccc(NC(=O)c3cccs3)c2)cc1C +541596,Cc1c(C)cc(C(=O)COc2cccc(NC(=O)c3cccs3)c2)cc1,400.07797,[M+Cl]-,20.0,test,Cc1ccc(C(=O)COc2cccc(NC(=O)c3cccs3)c2)cc1C +541597,Cc1c(C)cc(C(=O)COc2cccc(NC(=O)c3cccs3)c2)cc1,400.07797,[M+Cl]-,60.0,test,Cc1ccc(C(=O)COc2cccc(NC(=O)c3cccs3)c2)cc1C +541598,Cc1c(C)cc(C(=O)COc2cccc(NC(=O)c3cccs3)c2)cc1,400.07797,[M+Cl]-,15.0,test,Cc1ccc(C(=O)COc2cccc(NC(=O)c3cccs3)c2)cc1C +541599,Cc1c(C)cc(C(=O)COc2cccc(NC(=O)c3cccs3)c2)cc1,400.07797,[M+Cl]-,20.0,test,Cc1ccc(C(=O)COc2cccc(NC(=O)c3cccs3)c2)cc1C +541600,Cc1c(C)cc(C(=O)COc2cccc(NC(=O)c3cccs3)c2)cc1,410.10677,[M+FA]-,20.0,test,Cc1ccc(C(=O)COc2cccc(NC(=O)c3cccs3)c2)cc1C +541601,Cc1c(C)cc(C(=O)COc2cccc(NC(=O)c3cccs3)c2)cc1,410.10677,[M+FA]-,20.0,test,Cc1ccc(C(=O)COc2cccc(NC(=O)c3cccs3)c2)cc1C +541602,Cc1c(C)cc(C(=O)COc2cccc(NC(=O)c3cccs3)c2)cc1,410.10677,[M+FA]-,60.0,test,Cc1ccc(C(=O)COc2cccc(NC(=O)c3cccs3)c2)cc1C +541603,Cc1c(C)cc(C(=O)COc2cccc(NC(=O)c3cccs3)c2)cc1,410.10677,[M+FA]-,15.0,test,Cc1ccc(C(=O)COc2cccc(NC(=O)c3cccs3)c2)cc1C +541604,Cc1c(C)cc(C(=O)COc2cccc(NC(=O)c3cccs3)c2)cc1,410.10677,[M+FA]-,20.0,test,Cc1ccc(C(=O)COc2cccc(NC(=O)c3cccs3)c2)cc1C +541605,Cc1c(C)cc(C(=O)COc2cccc(NC(=O)c3cccs3)c2)cc1,348.10528,[M+H-H2O]+,20.0,test,Cc1ccc(C(=O)COc2cccc(NC(=O)c3cccs3)c2)cc1C +541606,Cc1c(C)cc(C(=O)COc2cccc(NC(=O)c3cccs3)c2)cc1,348.10528,[M+H-H2O]+,20.0,test,Cc1ccc(C(=O)COc2cccc(NC(=O)c3cccs3)c2)cc1C +541607,Cc1c(C)cc(C(=O)COc2cccc(NC(=O)c3cccs3)c2)cc1,348.10528,[M+H-H2O]+,60.0,test,Cc1ccc(C(=O)COc2cccc(NC(=O)c3cccs3)c2)cc1C +541608,Cc1c(C)cc(C(=O)COc2cccc(NC(=O)c3cccs3)c2)cc1,348.10528,[M+H-H2O]+,30.0,test,Cc1ccc(C(=O)COc2cccc(NC(=O)c3cccs3)c2)cc1C +541609,Cc1c(C)cc(C(=O)COc2cccc(NC(=O)c3cccs3)c2)cc1,348.10528,[M+H-H2O]+,20.0,test,Cc1ccc(C(=O)COc2cccc(NC(=O)c3cccs3)c2)cc1C +541610,Cc1c(C)cc(C(=O)COc2cccc(NC(=O)c3cccs3)c2)cc1,366.11584,[M+H]+,20.0,test,Cc1ccc(C(=O)COc2cccc(NC(=O)c3cccs3)c2)cc1C +541611,Cc1c(C)cc(C(=O)COc2cccc(NC(=O)c3cccs3)c2)cc1,366.11584,[M+H]+,20.0,test,Cc1ccc(C(=O)COc2cccc(NC(=O)c3cccs3)c2)cc1C +541612,Cc1c(C)cc(C(=O)COc2cccc(NC(=O)c3cccs3)c2)cc1,366.11584,[M+H]+,60.0,test,Cc1ccc(C(=O)COc2cccc(NC(=O)c3cccs3)c2)cc1C +541613,Cc1c(C)cc(C(=O)COc2cccc(NC(=O)c3cccs3)c2)cc1,366.11584,[M+H]+,15.0,test,Cc1ccc(C(=O)COc2cccc(NC(=O)c3cccs3)c2)cc1C +541614,Cc1c(C)cc(C(=O)COc2cccc(NC(=O)c3cccs3)c2)cc1,366.11584,[M+H]+,20.0,test,Cc1ccc(C(=O)COc2cccc(NC(=O)c3cccs3)c2)cc1C +541615,Cc1ccc(C(=O)C(C)Oc2cccc(NC(=O)c3ccco3)c2)cc1,348.12413,[M-H]-,20.0,test,Cc1ccc(C(=O)C(C)Oc2cccc(NC(=O)c3ccco3)c2)cc1 +541616,Cc1ccc(C(=O)C(C)Oc2cccc(NC(=O)c3ccco3)c2)cc1,348.12413,[M-H]-,20.0,test,Cc1ccc(C(=O)C(C)Oc2cccc(NC(=O)c3ccco3)c2)cc1 +541617,Cc1ccc(C(=O)C(C)Oc2cccc(NC(=O)c3ccco3)c2)cc1,348.12413,[M-H]-,60.0,test,Cc1ccc(C(=O)C(C)Oc2cccc(NC(=O)c3ccco3)c2)cc1 +541618,Cc1ccc(C(=O)C(C)Oc2cccc(NC(=O)c3ccco3)c2)cc1,348.12413,[M-H]-,30.0,test,Cc1ccc(C(=O)C(C)Oc2cccc(NC(=O)c3ccco3)c2)cc1 +541619,Cc1ccc(C(=O)C(C)Oc2cccc(NC(=O)c3ccco3)c2)cc1,348.12413,[M-H]-,20.0,test,Cc1ccc(C(=O)C(C)Oc2cccc(NC(=O)c3ccco3)c2)cc1 +541620,Cc1ccc(C(=O)C(C)Oc2cccc(NC(=O)c3ccco3)c2)cc1,394.12961,[M+FA]-,20.0,test,Cc1ccc(C(=O)C(C)Oc2cccc(NC(=O)c3ccco3)c2)cc1 +541621,Cc1ccc(C(=O)C(C)Oc2cccc(NC(=O)c3ccco3)c2)cc1,394.12961,[M+FA]-,20.0,test,Cc1ccc(C(=O)C(C)Oc2cccc(NC(=O)c3ccco3)c2)cc1 +541622,Cc1ccc(C(=O)C(C)Oc2cccc(NC(=O)c3ccco3)c2)cc1,394.12961,[M+FA]-,60.0,test,Cc1ccc(C(=O)C(C)Oc2cccc(NC(=O)c3ccco3)c2)cc1 +541623,Cc1ccc(C(=O)C(C)Oc2cccc(NC(=O)c3ccco3)c2)cc1,394.12961,[M+FA]-,15.0,test,Cc1ccc(C(=O)C(C)Oc2cccc(NC(=O)c3ccco3)c2)cc1 +541624,Cc1ccc(C(=O)C(C)Oc2cccc(NC(=O)c3ccco3)c2)cc1,394.12961,[M+FA]-,20.0,test,Cc1ccc(C(=O)C(C)Oc2cccc(NC(=O)c3ccco3)c2)cc1 +541625,O=C(N[C@@H](Cc1ccc2ccccc2c1)C(=O)O)OCc1ccccc1,348.12413,[M-H]-,20.0,test,O=C(N[C@@H](Cc1ccc2ccccc2c1)C(=O)O)OCc1ccccc1 +541626,O=C(N[C@@H](Cc1ccc2ccccc2c1)C(=O)O)OCc1ccccc1,348.12413,[M-H]-,20.0,test,O=C(N[C@@H](Cc1ccc2ccccc2c1)C(=O)O)OCc1ccccc1 +541627,O=C(N[C@@H](Cc1ccc2ccccc2c1)C(=O)O)OCc1ccccc1,348.12413,[M-H]-,60.0,test,O=C(N[C@@H](Cc1ccc2ccccc2c1)C(=O)O)OCc1ccccc1 +541628,O=C(N[C@@H](Cc1ccc2ccccc2c1)C(=O)O)OCc1ccccc1,348.12413,[M-H]-,15.0,test,O=C(N[C@@H](Cc1ccc2ccccc2c1)C(=O)O)OCc1ccccc1 +541629,O=C(N[C@@H](Cc1ccc2ccccc2c1)C(=O)O)OCc1ccccc1,348.12413,[M-H]-,20.0,test,O=C(N[C@@H](Cc1ccc2ccccc2c1)C(=O)O)OCc1ccccc1 +541630,COC(=O)c1ccccc1NC(=O)CCc1ccc(-c2ccccc2)o1,350.13868,[M+H]+,20.0,test,COC(=O)c1ccccc1NC(=O)CCc1ccc(-c2ccccc2)o1 +541631,COC(=O)c1ccccc1NC(=O)CCc1ccc(-c2ccccc2)o1,350.13868,[M+H]+,20.0,test,COC(=O)c1ccccc1NC(=O)CCc1ccc(-c2ccccc2)o1 +541632,COC(=O)c1ccccc1NC(=O)CCc1ccc(-c2ccccc2)o1,350.13868,[M+H]+,60.0,test,COC(=O)c1ccccc1NC(=O)CCc1ccc(-c2ccccc2)o1 +541633,COC(=O)c1ccccc1NC(=O)CCc1ccc(-c2ccccc2)o1,350.13868,[M+H]+,15.0,test,COC(=O)c1ccccc1NC(=O)CCc1ccc(-c2ccccc2)o1 +541634,COC(=O)c1ccccc1NC(=O)CCc1ccc(-c2ccccc2)o1,350.13868,[M+H]+,20.0,test,COC(=O)c1ccccc1NC(=O)CCc1ccc(-c2ccccc2)o1 +541635,COC(=O)c1ccccc1NC(=O)CCc1ccc(-c2ccccc2)o1,350.13868,[M+H]+,20.0,test,COC(=O)c1ccccc1NC(=O)CCc1ccc(-c2ccccc2)o1 +541636,COC(=O)c1ccccc1NC(=O)CCc1ccc(-c2ccccc2)o1,350.13868,[M+H]+,60.0,test,COC(=O)c1ccccc1NC(=O)CCc1ccc(-c2ccccc2)o1 +541637,COC(=O)c1ccccc1NC(=O)CCc1ccc(-c2ccccc2)o1,350.13868,[M+H]+,15.0,test,COC(=O)c1ccccc1NC(=O)CCc1ccc(-c2ccccc2)o1 +541638,Cc1ccc(C(=O)C(C)Oc2cccc(NC(=O)c3ccco3)c2)cc1,332.12812,[M+H-H2O]+,20.0,test,Cc1ccc(C(=O)C(C)Oc2cccc(NC(=O)c3ccco3)c2)cc1 +541639,Cc1ccc(C(=O)C(C)Oc2cccc(NC(=O)c3ccco3)c2)cc1,332.12812,[M+H-H2O]+,20.0,test,Cc1ccc(C(=O)C(C)Oc2cccc(NC(=O)c3ccco3)c2)cc1 +541640,Cc1ccc(C(=O)C(C)Oc2cccc(NC(=O)c3ccco3)c2)cc1,332.12812,[M+H-H2O]+,60.0,test,Cc1ccc(C(=O)C(C)Oc2cccc(NC(=O)c3ccco3)c2)cc1 +541641,Cc1ccc(C(=O)C(C)Oc2cccc(NC(=O)c3ccco3)c2)cc1,332.12812,[M+H-H2O]+,30.0,test,Cc1ccc(C(=O)C(C)Oc2cccc(NC(=O)c3ccco3)c2)cc1 +541642,Cc1ccc(C(=O)C(C)Oc2cccc(NC(=O)c3ccco3)c2)cc1,332.12812,[M+H-H2O]+,20.0,test,Cc1ccc(C(=O)C(C)Oc2cccc(NC(=O)c3ccco3)c2)cc1 +541643,Cc1ccc(C(=O)C(C)Oc2cccc(NC(=O)c3ccco3)c2)cc1,332.12812,[M+H-H2O]+,30.0,test,Cc1ccc(C(=O)C(C)Oc2cccc(NC(=O)c3ccco3)c2)cc1 +541644,Cc1ccc(C(=O)C(C)Oc2cccc(NC(=O)c3ccco3)c2)cc1,332.12812,[M+H-H2O]+,60.0,test,Cc1ccc(C(=O)C(C)Oc2cccc(NC(=O)c3ccco3)c2)cc1 +541645,Cc1ccc(C(=O)C(C)Oc2cccc(NC(=O)c3ccco3)c2)cc1,332.12812,[M+H-H2O]+,20.0,test,Cc1ccc(C(=O)C(C)Oc2cccc(NC(=O)c3ccco3)c2)cc1 +541646,Cc1ccc(C(=O)C(C)Oc2cccc(NC(=O)c3ccco3)c2)cc1,350.13868,[M+H]+,20.0,test,Cc1ccc(C(=O)C(C)Oc2cccc(NC(=O)c3ccco3)c2)cc1 +541647,Cc1ccc(C(=O)C(C)Oc2cccc(NC(=O)c3ccco3)c2)cc1,350.13868,[M+H]+,20.0,test,Cc1ccc(C(=O)C(C)Oc2cccc(NC(=O)c3ccco3)c2)cc1 +541648,Cc1ccc(C(=O)C(C)Oc2cccc(NC(=O)c3ccco3)c2)cc1,350.13868,[M+H]+,60.0,test,Cc1ccc(C(=O)C(C)Oc2cccc(NC(=O)c3ccco3)c2)cc1 +541649,Cc1ccc(C(=O)C(C)Oc2cccc(NC(=O)c3ccco3)c2)cc1,350.13868,[M+H]+,30.0,test,Cc1ccc(C(=O)C(C)Oc2cccc(NC(=O)c3ccco3)c2)cc1 +541650,Cc1ccc(C(=O)C(C)Oc2cccc(NC(=O)c3ccco3)c2)cc1,350.13868,[M+H]+,20.0,test,Cc1ccc(C(=O)C(C)Oc2cccc(NC(=O)c3ccco3)c2)cc1 +541651,Cc1ncc(CO)c2c1Oc1c(C2)c(SC(C)C)nc(-c2ccc(F)cc2)n1,398.1333,[M+H]+,20.0,test,Cc1ncc(CO)c2c1Oc1nc(-c3ccc(F)cc3)nc(SC(C)C)c1C2 +541652,Cc1ncc(CO)c2c1Oc1c(C2)c(SC(C)C)nc(-c2ccc(F)cc2)n1,398.1333,[M+H]+,20.0,test,Cc1ncc(CO)c2c1Oc1nc(-c3ccc(F)cc3)nc(SC(C)C)c1C2 +541653,Cc1ncc(CO)c2c1Oc1c(C2)c(SC(C)C)nc(-c2ccc(F)cc2)n1,398.1333,[M+H]+,20.0,test,Cc1ncc(CO)c2c1Oc1nc(-c3ccc(F)cc3)nc(SC(C)C)c1C2 +541654,Cc1ncc(CO)c2c1Oc1c(C2)c(SC(C)C)nc(-c2ccc(F)cc2)n1,398.1333,[M+H]+,45.0,test,Cc1ncc(CO)c2c1Oc1nc(-c3ccc(F)cc3)nc(SC(C)C)c1C2 +541655,Cc1ncc(CO)c2c1Oc1c(C2)c(SC(C)C)nc(-c2ccc(F)cc2)n1,398.1333,[M+H]+,20.0,test,Cc1ncc(CO)c2c1Oc1nc(-c3ccc(F)cc3)nc(SC(C)C)c1C2 +541656,COC(=O)[C@H](CCSC)NC(=O)c1c2ccc(F)cc2nc(-c2ccccn2)c1,414.12822,[M+H]+,20.0,test,COC(=O)[C@H](CCSC)NC(=O)c1cc(-c2ccccn2)nc2cc(F)ccc12 +541657,COC(=O)[C@H](CCSC)NC(=O)c1c2ccc(F)cc2nc(-c2ccccn2)c1,414.12822,[M+H]+,20.0,test,COC(=O)[C@H](CCSC)NC(=O)c1cc(-c2ccccn2)nc2cc(F)ccc12 +541658,COC(=O)[C@H](CCSC)NC(=O)c1c2ccc(F)cc2nc(-c2ccccn2)c1,414.12822,[M+H]+,60.0,test,COC(=O)[C@H](CCSC)NC(=O)c1cc(-c2ccccn2)nc2cc(F)ccc12 +541659,COC(=O)[C@H](CCSC)NC(=O)c1c2ccc(F)cc2nc(-c2ccccn2)c1,414.12822,[M+H]+,20.0,test,COC(=O)[C@H](CCSC)NC(=O)c1cc(-c2ccccn2)nc2cc(F)ccc12 +541660,COC(=O)[C@H](CCSC)NC(=O)c1c2ccc(F)cc2nc(-c2ccccn2)c1,414.12822,[M+H]+,45.0,test,COC(=O)[C@H](CCSC)NC(=O)c1cc(-c2ccccn2)nc2cc(F)ccc12 +541661,COC(=O)[C@H](CCSC)NC(=O)c1c2ccc(F)cc2nc(-c2ccccn2)c1,414.12822,[M+H]+,60.0,test,COC(=O)[C@H](CCSC)NC(=O)c1cc(-c2ccccn2)nc2cc(F)ccc12 +541662,COC(=O)[C@H](CCSC)NC(=O)c1c2ccc(F)cc2nc(-c2ccccn2)c1,414.12822,[M+H]+,20.0,test,COC(=O)[C@H](CCSC)NC(=O)c1cc(-c2ccccn2)nc2cc(F)ccc12 +541663,COC(=O)[C@H](CCSC)NC(=O)c1c2ccc(F)cc2nc(-c2ccccn2)c1,414.12822,[M+H]+,45.0,test,COC(=O)[C@H](CCSC)NC(=O)c1cc(-c2ccccn2)nc2cc(F)ccc12 +541664,COc1cccc(CNC(=O)CSc2nccn(-c3ccc(C)c(F)c3)c2=O)c1,414.12822,[M+H]+,20.0,test,COc1cccc(CNC(=O)CSc2nccn(-c3ccc(C)c(F)c3)c2=O)c1 +541665,COc1cccc(CNC(=O)CSc2nccn(-c3ccc(C)c(F)c3)c2=O)c1,414.12822,[M+H]+,20.0,test,COc1cccc(CNC(=O)CSc2nccn(-c3ccc(C)c(F)c3)c2=O)c1 +541666,COc1cccc(CNC(=O)CSc2nccn(-c3ccc(C)c(F)c3)c2=O)c1,414.12822,[M+H]+,60.0,test,COc1cccc(CNC(=O)CSc2nccn(-c3ccc(C)c(F)c3)c2=O)c1 +541667,COc1cccc(CNC(=O)CSc2nccn(-c3ccc(C)c(F)c3)c2=O)c1,414.12822,[M+H]+,15.0,test,COc1cccc(CNC(=O)CSc2nccn(-c3ccc(C)c(F)c3)c2=O)c1 +541668,COc1cccc(CNC(=O)CSc2nccn(-c3ccc(C)c(F)c3)c2=O)c1,414.12822,[M+H]+,20.0,test,COc1cccc(CNC(=O)CSc2nccn(-c3ccc(C)c(F)c3)c2=O)c1 +541669,COc1ccccc1-c1nc(CC(=O)N[C@@H](Cc2ccccc2)C(=O)O)cs1,395.1071,[M-H]-,20.0,test,COc1ccccc1-c1nc(CC(=O)N[C@@H](Cc2ccccc2)C(=O)O)cs1 +541670,COc1ccccc1-c1nc(CC(=O)N[C@@H](Cc2ccccc2)C(=O)O)cs1,395.1071,[M-H]-,20.0,test,COc1ccccc1-c1nc(CC(=O)N[C@@H](Cc2ccccc2)C(=O)O)cs1 +541671,COc1ccccc1-c1nc(CC(=O)N[C@@H](Cc2ccccc2)C(=O)O)cs1,395.1071,[M-H]-,60.0,test,COc1ccccc1-c1nc(CC(=O)N[C@@H](Cc2ccccc2)C(=O)O)cs1 +541672,COc1ccccc1-c1nc(CC(=O)N[C@@H](Cc2ccccc2)C(=O)O)cs1,395.1071,[M-H]-,30.0,test,COc1ccccc1-c1nc(CC(=O)N[C@@H](Cc2ccccc2)C(=O)O)cs1 +541673,COc1ccccc1-c1nc(CC(=O)N[C@@H](Cc2ccccc2)C(=O)O)cs1,395.1071,[M-H]-,20.0,test,COc1ccccc1-c1nc(CC(=O)N[C@@H](Cc2ccccc2)C(=O)O)cs1 +541674,COc1cccc(-c2nc(C)c(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)s2)c1,395.1071,[M-H]-,20.0,test,COc1cccc(-c2nc(C)c(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)s2)c1 +541675,COc1cccc(-c2nc(C)c(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)s2)c1,395.1071,[M-H]-,20.0,test,COc1cccc(-c2nc(C)c(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)s2)c1 +541676,COc1cccc(-c2nc(C)c(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)s2)c1,395.1071,[M-H]-,60.0,test,COc1cccc(-c2nc(C)c(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)s2)c1 +541677,COc1cccc(-c2nc(C)c(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)s2)c1,395.1071,[M-H]-,30.0,test,COc1cccc(-c2nc(C)c(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)s2)c1 +541678,COc1cccc(-c2nc(C)c(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)s2)c1,395.1071,[M-H]-,20.0,test,COc1cccc(-c2nc(C)c(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)s2)c1 +541679,COc1ccccc1-c1nc(CC(=O)N[C@@H](Cc2ccccc2)C(=O)O)cs1,397.12165,[M+H]+,20.0,test,COc1ccccc1-c1nc(CC(=O)N[C@@H](Cc2ccccc2)C(=O)O)cs1 +541680,COc1ccccc1-c1nc(CC(=O)N[C@@H](Cc2ccccc2)C(=O)O)cs1,397.12165,[M+H]+,20.0,test,COc1ccccc1-c1nc(CC(=O)N[C@@H](Cc2ccccc2)C(=O)O)cs1 +541681,COc1ccccc1-c1nc(CC(=O)N[C@@H](Cc2ccccc2)C(=O)O)cs1,397.12165,[M+H]+,30.0,test,COc1ccccc1-c1nc(CC(=O)N[C@@H](Cc2ccccc2)C(=O)O)cs1 +541682,COc1ccccc1-c1nc(CC(=O)N[C@@H](Cc2ccccc2)C(=O)O)cs1,397.12165,[M+H]+,60.0,test,COc1ccccc1-c1nc(CC(=O)N[C@@H](Cc2ccccc2)C(=O)O)cs1 +541683,COc1ccccc1-c1nc(CC(=O)N[C@@H](Cc2ccccc2)C(=O)O)cs1,397.12165,[M+H]+,20.0,test,COc1ccccc1-c1nc(CC(=O)N[C@@H](Cc2ccccc2)C(=O)O)cs1 +541684,COc1ccccc1-c1nc(CC(=O)N[C@@H](Cc2ccccc2)C(=O)O)cs1,397.12165,[M+H]+,45.0,test,COc1ccccc1-c1nc(CC(=O)N[C@@H](Cc2ccccc2)C(=O)O)cs1 +541685,COc1ccccc1-c1nc(CC(=O)N[C@@H](Cc2ccccc2)C(=O)O)cs1,397.12165,[M+H]+,60.0,test,COc1ccccc1-c1nc(CC(=O)N[C@@H](Cc2ccccc2)C(=O)O)cs1 +541686,COc1ccccc1-c1nc(CC(=O)N[C@@H](Cc2ccccc2)C(=O)O)cs1,397.12165,[M+H]+,20.0,test,COc1ccccc1-c1nc(CC(=O)N[C@@H](Cc2ccccc2)C(=O)O)cs1 +541687,COc1cccc(-c2nc(C)c(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)s2)c1,397.12165,[M+H]+,20.0,test,COc1cccc(-c2nc(C)c(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)s2)c1 +541688,COc1cccc(-c2nc(C)c(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)s2)c1,397.12165,[M+H]+,20.0,test,COc1cccc(-c2nc(C)c(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)s2)c1 +541689,COc1cccc(-c2nc(C)c(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)s2)c1,397.12165,[M+H]+,60.0,test,COc1cccc(-c2nc(C)c(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)s2)c1 +541690,COc1cccc(-c2nc(C)c(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)s2)c1,397.12165,[M+H]+,20.0,test,COc1cccc(-c2nc(C)c(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)s2)c1 +541691,COc1cccc(-c2nc(C)c(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)s2)c1,397.12165,[M+H]+,45.0,test,COc1cccc(-c2nc(C)c(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)s2)c1 +541692,COc1cccc(-c2nc(C)c(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)s2)c1,397.12165,[M+H]+,60.0,test,COc1cccc(-c2nc(C)c(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)s2)c1 +541693,COc1cccc(-c2nc(C)c(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)s2)c1,397.12165,[M+H]+,20.0,test,COc1cccc(-c2nc(C)c(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)s2)c1 +541694,COc1cccc(-c2nc(C)c(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)s2)c1,397.12165,[M+H]+,45.0,test,COc1cccc(-c2nc(C)c(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)s2)c1 +541695,COc1cc(NS(=O)(=O)c2ccc3ccccc3c2)ccc1N1CCCC1=O,395.1071,[M-H]-,20.0,test,COc1cc(NS(=O)(=O)c2ccc3ccccc3c2)ccc1N1CCCC1=O +541696,COc1cc(NS(=O)(=O)c2ccc3ccccc3c2)ccc1N1CCCC1=O,395.1071,[M-H]-,20.0,test,COc1cc(NS(=O)(=O)c2ccc3ccccc3c2)ccc1N1CCCC1=O +541697,COc1cc(NS(=O)(=O)c2ccc3ccccc3c2)ccc1N1CCCC1=O,395.1071,[M-H]-,45.0,test,COc1cc(NS(=O)(=O)c2ccc3ccccc3c2)ccc1N1CCCC1=O +541698,COc1cc(NS(=O)(=O)c2ccc3ccccc3c2)ccc1N1CCCC1=O,395.1071,[M-H]-,60.0,test,COc1cc(NS(=O)(=O)c2ccc3ccccc3c2)ccc1N1CCCC1=O +541699,COc1cc(NS(=O)(=O)c2ccc3ccccc3c2)ccc1N1CCCC1=O,395.1071,[M-H]-,20.0,test,COc1cc(NS(=O)(=O)c2ccc3ccccc3c2)ccc1N1CCCC1=O +541700,COc1cc(NS(=O)(=O)c2ccc3ccccc3c2)ccc1N1CCCC1=O,395.1071,[M-H]-,20.0,test,COc1cc(NS(=O)(=O)c2ccc3ccccc3c2)ccc1N1CCCC1=O +541701,COc1cc(NS(=O)(=O)c2ccc3ccccc3c2)ccc1N1CCCC1=O,395.1071,[M-H]-,60.0,test,COc1cc(NS(=O)(=O)c2ccc3ccccc3c2)ccc1N1CCCC1=O +541702,COc1cc(NS(=O)(=O)c2ccc3ccccc3c2)ccc1N1CCCC1=O,397.12165,[M+H]+,20.0,test,COc1cc(NS(=O)(=O)c2ccc3ccccc3c2)ccc1N1CCCC1=O +541703,COc1cc(NS(=O)(=O)c2ccc3ccccc3c2)ccc1N1CCCC1=O,397.12165,[M+H]+,20.0,test,COc1cc(NS(=O)(=O)c2ccc3ccccc3c2)ccc1N1CCCC1=O +541704,COc1cc(NS(=O)(=O)c2ccc3ccccc3c2)ccc1N1CCCC1=O,397.12165,[M+H]+,45.0,test,COc1cc(NS(=O)(=O)c2ccc3ccccc3c2)ccc1N1CCCC1=O +541705,COc1cc(NS(=O)(=O)c2ccc3ccccc3c2)ccc1N1CCCC1=O,397.12165,[M+H]+,60.0,test,COc1cc(NS(=O)(=O)c2ccc3ccccc3c2)ccc1N1CCCC1=O +541706,COc1cc(NS(=O)(=O)c2ccc3ccccc3c2)ccc1N1CCCC1=O,397.12165,[M+H]+,20.0,test,COc1cc(NS(=O)(=O)c2ccc3ccccc3c2)ccc1N1CCCC1=O +541707,COc1cc(NS(=O)(=O)c2ccc3ccccc3c2)ccc1N1CCCC1=O,397.12165,[M+H]+,45.0,test,COc1cc(NS(=O)(=O)c2ccc3ccccc3c2)ccc1N1CCCC1=O +541708,COc1cc(NS(=O)(=O)c2ccc3ccccc3c2)ccc1N1CCCC1=O,397.12165,[M+H]+,60.0,test,COc1cc(NS(=O)(=O)c2ccc3ccccc3c2)ccc1N1CCCC1=O +541709,COc1cc(NS(=O)(=O)c2ccc3ccccc3c2)ccc1N1CCCC1=O,397.12165,[M+H]+,20.0,test,COc1cc(NS(=O)(=O)c2ccc3ccccc3c2)ccc1N1CCCC1=O +541710,Cc1cc(COc2cc(C)cc3c2c2c(CCC2)c(=O)o3)ccc1,321.14852,[M+H]+,30.0,test,Cc1cccc(COc2cc(C)cc3oc(=O)c4c(c23)CCC4)c1 +541711,Cc1cc(COc2cc(C)cc3c2c2c(CCC2)c(=O)o3)ccc1,321.14852,[M+H]+,30.0,test,Cc1cccc(COc2cc(C)cc3oc(=O)c4c(c23)CCC4)c1 +541712,Cc1cc(COc2cc(C)cc3c2c2c(CCC2)c(=O)o3)ccc1,321.14852,[M+H]+,20.0,test,Cc1cccc(COc2cc(C)cc3oc(=O)c4c(c23)CCC4)c1 +541713,Cc1cc(COc2cc(C)cc3c2c2c(CCC2)c(=O)o3)ccc1,321.14852,[M+H]+,60.0,test,Cc1cccc(COc2cc(C)cc3oc(=O)c4c(c23)CCC4)c1 +541714,Cc1cc(COc2cc(C)cc3c2c2c(CCC2)c(=O)o3)ccc1,321.14852,[M+H]+,30.0,test,Cc1cccc(COc2cc(C)cc3oc(=O)c4c(c23)CCC4)c1 +541715,Cc1cccc(COc2cc(C)cc3oc(=O)c4c(c23)CCC4)c1,321.14852,[M+H]+,20.0,test,Cc1cccc(COc2cc(C)cc3oc(=O)c4c(c23)CCC4)c1 +541716,Cc1cccc(COc2cc(C)cc3oc(=O)c4c(c23)CCC4)c1,321.14852,[M+H]+,20.0,test,Cc1cccc(COc2cc(C)cc3oc(=O)c4c(c23)CCC4)c1 +541717,Cc1cccc(COc2cc(C)cc3oc(=O)c4c(c23)CCC4)c1,321.14852,[M+H]+,60.0,test,Cc1cccc(COc2cc(C)cc3oc(=O)c4c(c23)CCC4)c1 +541718,Cc1cccc(COc2cc(C)cc3oc(=O)c4c(c23)CCC4)c1,321.14852,[M+H]+,30.0,test,Cc1cccc(COc2cc(C)cc3oc(=O)c4c(c23)CCC4)c1 +541719,Cc1cccc(COc2cc(C)cc3oc(=O)c4c(c23)CCC4)c1,321.14852,[M+H]+,20.0,test,Cc1cccc(COc2cc(C)cc3oc(=O)c4c(c23)CCC4)c1 +541720,CN(C)CCCN(C(=O)c1ccc2c(c1)OCCO2)c1nc2c(F)cc(F)cc2s1,434.13444,[M+H]+,20.0,test,CN(C)CCCN(C(=O)c1ccc2c(c1)OCCO2)c1nc2c(F)cc(F)cc2s1 +541721,CN(C)CCCN(C(=O)c1ccc2c(c1)OCCO2)c1nc2c(F)cc(F)cc2s1,434.13444,[M+H]+,20.0,test,CN(C)CCCN(C(=O)c1ccc2c(c1)OCCO2)c1nc2c(F)cc(F)cc2s1 +541722,CN(C)CCCN(C(=O)c1ccc2c(c1)OCCO2)c1nc2c(F)cc(F)cc2s1,434.13444,[M+H]+,60.0,test,CN(C)CCCN(C(=O)c1ccc2c(c1)OCCO2)c1nc2c(F)cc(F)cc2s1 +541723,CN(C)CCCN(C(=O)c1ccc2c(c1)OCCO2)c1nc2c(F)cc(F)cc2s1,434.13444,[M+H]+,30.0,test,CN(C)CCCN(C(=O)c1ccc2c(c1)OCCO2)c1nc2c(F)cc(F)cc2s1 +541724,CN(C)CCCN(C(=O)c1ccc2c(c1)OCCO2)c1nc2c(F)cc(F)cc2s1,434.13444,[M+H]+,20.0,test,CN(C)CCCN(C(=O)c1ccc2c(c1)OCCO2)c1nc2c(F)cc(F)cc2s1 +541725,Cc1nc2c(cc(NCc3cc(C(F)(F)F)ccc3)cc2)n(CCNC(=O)CO)c1=O,433.1493,[M-H]-,20.0,test,Cc1nc2ccc(NCc3cccc(C(F)(F)F)c3)cc2n(CCNC(=O)CO)c1=O +541726,Cc1nc2c(cc(NCc3cc(C(F)(F)F)ccc3)cc2)n(CCNC(=O)CO)c1=O,433.1493,[M-H]-,20.0,test,Cc1nc2ccc(NCc3cccc(C(F)(F)F)c3)cc2n(CCNC(=O)CO)c1=O +541727,Cc1nc2c(cc(NCc3cc(C(F)(F)F)ccc3)cc2)n(CCNC(=O)CO)c1=O,433.1493,[M-H]-,20.0,test,Cc1nc2ccc(NCc3cccc(C(F)(F)F)c3)cc2n(CCNC(=O)CO)c1=O +541728,Cc1nc2c(cc(NCc3cc(C(F)(F)F)ccc3)cc2)n(CCNC(=O)CO)c1=O,469.12598,[M+Cl]-,20.0,test,Cc1nc2ccc(NCc3cccc(C(F)(F)F)c3)cc2n(CCNC(=O)CO)c1=O +541729,Cc1nc2c(cc(NCc3cc(C(F)(F)F)ccc3)cc2)n(CCNC(=O)CO)c1=O,469.12598,[M+Cl]-,20.0,test,Cc1nc2ccc(NCc3cccc(C(F)(F)F)c3)cc2n(CCNC(=O)CO)c1=O +541730,Cc1nc2c(cc(NCc3cc(C(F)(F)F)ccc3)cc2)n(CCNC(=O)CO)c1=O,469.12598,[M+Cl]-,60.0,test,Cc1nc2ccc(NCc3cccc(C(F)(F)F)c3)cc2n(CCNC(=O)CO)c1=O +541731,Cc1nc2c(cc(NCc3cc(C(F)(F)F)ccc3)cc2)n(CCNC(=O)CO)c1=O,469.12598,[M+Cl]-,30.0,test,Cc1nc2ccc(NCc3cccc(C(F)(F)F)c3)cc2n(CCNC(=O)CO)c1=O +541732,Cc1nc2c(cc(NCc3cc(C(F)(F)F)ccc3)cc2)n(CCNC(=O)CO)c1=O,469.12598,[M+Cl]-,20.0,test,Cc1nc2ccc(NCc3cccc(C(F)(F)F)c3)cc2n(CCNC(=O)CO)c1=O +541733,Cc1nc2c(cc(NCc3cc(C(F)(F)F)ccc3)cc2)n(CCNC(=O)CO)c1=O,479.15478,[M+FA]-,20.0,test,Cc1nc2ccc(NCc3cccc(C(F)(F)F)c3)cc2n(CCNC(=O)CO)c1=O +541734,Cc1nc2c(cc(NCc3cc(C(F)(F)F)ccc3)cc2)n(CCNC(=O)CO)c1=O,479.15478,[M+FA]-,20.0,test,Cc1nc2ccc(NCc3cccc(C(F)(F)F)c3)cc2n(CCNC(=O)CO)c1=O +541735,Cc1nc2c(cc(NCc3cc(C(F)(F)F)ccc3)cc2)n(CCNC(=O)CO)c1=O,479.15478,[M+FA]-,60.0,test,Cc1nc2ccc(NCc3cccc(C(F)(F)F)c3)cc2n(CCNC(=O)CO)c1=O +541736,Cc1nc2c(cc(NCc3cc(C(F)(F)F)ccc3)cc2)n(CCNC(=O)CO)c1=O,479.15478,[M+FA]-,15.0,test,Cc1nc2ccc(NCc3cccc(C(F)(F)F)c3)cc2n(CCNC(=O)CO)c1=O +541737,Cc1nc2c(cc(NCc3cc(C(F)(F)F)ccc3)cc2)n(CCNC(=O)CO)c1=O,479.15478,[M+FA]-,20.0,test,Cc1nc2ccc(NCc3cccc(C(F)(F)F)c3)cc2n(CCNC(=O)CO)c1=O +541738,Cc1nc2c(cc(NCc3cc(C(F)(F)F)ccc3)cc2)n(CCNC(=O)CO)c1=O,435.16385,[M+H]+,20.0,test,Cc1nc2ccc(NCc3cccc(C(F)(F)F)c3)cc2n(CCNC(=O)CO)c1=O +541739,Cc1nc2c(cc(NCc3cc(C(F)(F)F)ccc3)cc2)n(CCNC(=O)CO)c1=O,435.16385,[M+H]+,20.0,test,Cc1nc2ccc(NCc3cccc(C(F)(F)F)c3)cc2n(CCNC(=O)CO)c1=O +541740,Cc1nc2c(cc(NCc3cc(C(F)(F)F)ccc3)cc2)n(CCNC(=O)CO)c1=O,435.16385,[M+H]+,60.0,test,Cc1nc2ccc(NCc3cccc(C(F)(F)F)c3)cc2n(CCNC(=O)CO)c1=O +541741,Cc1nc2c(cc(NCc3cc(C(F)(F)F)ccc3)cc2)n(CCNC(=O)CO)c1=O,435.16385,[M+H]+,30.0,test,Cc1nc2ccc(NCc3cccc(C(F)(F)F)c3)cc2n(CCNC(=O)CO)c1=O +541742,Cc1nc2c(cc(NCc3cc(C(F)(F)F)ccc3)cc2)n(CCNC(=O)CO)c1=O,435.16385,[M+H]+,20.0,test,Cc1nc2ccc(NCc3cccc(C(F)(F)F)c3)cc2n(CCNC(=O)CO)c1=O +541743,Cc1nc2c(cc(NCc3cc(C(F)(F)F)ccc3)cc2)n(CCNC(=O)CO)c1=O,435.16385,[M+H]+,60.0,test,Cc1nc2ccc(NCc3cccc(C(F)(F)F)c3)cc2n(CCNC(=O)CO)c1=O +541744,Cc1nc2c(cc(NCc3cc(C(F)(F)F)ccc3)cc2)n(CCNC(=O)CO)c1=O,435.16385,[M+H]+,30.0,test,Cc1nc2ccc(NCc3cccc(C(F)(F)F)c3)cc2n(CCNC(=O)CO)c1=O +541745,Cc1nc2c(cc(NCc3cc(C(F)(F)F)ccc3)cc2)n(CCNC(=O)CO)c1=O,435.16385,[M+H]+,20.0,test,Cc1nc2ccc(NCc3cccc(C(F)(F)F)c3)cc2n(CCNC(=O)CO)c1=O +541746,CCCn1c(=O)c2c(nc(-c3cn(Cc4cc(C(F)(F)F)ccc4)nc3)[nH]2)n(CC)c1=O,445.16053,[M-H]-,20.0,test,CCCn1c(=O)c2[nH]c(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)nc2n(CC)c1=O +541747,CCCn1c(=O)c2c(nc(-c3cn(Cc4cc(C(F)(F)F)ccc4)nc3)[nH]2)n(CC)c1=O,445.16053,[M-H]-,20.0,test,CCCn1c(=O)c2[nH]c(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)nc2n(CC)c1=O +541748,CCCn1c(=O)c2c(nc(-c3cn(Cc4cc(C(F)(F)F)ccc4)nc3)[nH]2)n(CC)c1=O,445.16053,[M-H]-,60.0,test,CCCn1c(=O)c2[nH]c(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)nc2n(CC)c1=O +541749,CCCn1c(=O)c2c(nc(-c3cn(Cc4cc(C(F)(F)F)ccc4)nc3)[nH]2)n(CC)c1=O,445.16053,[M-H]-,20.0,test,CCCn1c(=O)c2[nH]c(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)nc2n(CC)c1=O +541750,CCCn1c(=O)c2c(nc(-c3cn(Cc4cc(C(F)(F)F)ccc4)nc3)[nH]2)n(CC)c1=O,445.16053,[M-H]-,45.0,test,CCCn1c(=O)c2[nH]c(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)nc2n(CC)c1=O +541751,CCCn1c(=O)c2c(nc(-c3cn(Cc4cc(C(F)(F)F)ccc4)nc3)[nH]2)n(CC)c1=O,445.16053,[M-H]-,60.0,test,CCCn1c(=O)c2[nH]c(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)nc2n(CC)c1=O +541752,CCCn1c(=O)c2c(nc(-c3cn(Cc4cc(C(F)(F)F)ccc4)nc3)[nH]2)n(CC)c1=O,445.16053,[M-H]-,20.0,test,CCCn1c(=O)c2[nH]c(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)nc2n(CC)c1=O +541753,CCCn1c(=O)c2c(nc(-c3cn(Cc4cc(C(F)(F)F)ccc4)nc3)[nH]2)n(CC)c1=O,445.16053,[M-H]-,45.0,test,CCCn1c(=O)c2[nH]c(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)nc2n(CC)c1=O +541754,CCCn1c(=O)c2c(nc(-c3cn(Cc4cc(C(F)(F)F)ccc4)nc3)[nH]2)n(CC)c1=O,447.17508,[M+H]+,20.0,test,CCCn1c(=O)c2[nH]c(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)nc2n(CC)c1=O +541755,CCCn1c(=O)c2c(nc(-c3cn(Cc4cc(C(F)(F)F)ccc4)nc3)[nH]2)n(CC)c1=O,447.17508,[M+H]+,20.0,test,CCCn1c(=O)c2[nH]c(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)nc2n(CC)c1=O +541756,CCCn1c(=O)c2c(nc(-c3cn(Cc4cc(C(F)(F)F)ccc4)nc3)[nH]2)n(CC)c1=O,447.17508,[M+H]+,60.0,test,CCCn1c(=O)c2[nH]c(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)nc2n(CC)c1=O +541757,CCCn1c(=O)c2c(nc(-c3cn(Cc4cc(C(F)(F)F)ccc4)nc3)[nH]2)n(CC)c1=O,447.17508,[M+H]+,45.0,test,CCCn1c(=O)c2[nH]c(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)nc2n(CC)c1=O +541758,COc1cccc(-c2nn(C)c(C(=O)N3CCN(c4ncnc(C(F)(F)F)c4)CC3)c2)c1,481.13721,[M+Cl]-,20.0,test,COc1cccc(-c2cc(C(=O)N3CCN(c4cc(C(F)(F)F)ncn4)CC3)n(C)n2)c1 +541759,COc1cccc(-c2nn(C)c(C(=O)N3CCN(c4ncnc(C(F)(F)F)c4)CC3)c2)c1,481.13721,[M+Cl]-,20.0,test,COc1cccc(-c2cc(C(=O)N3CCN(c4cc(C(F)(F)F)ncn4)CC3)n(C)n2)c1 +541760,COc1cccc(-c2nn(C)c(C(=O)N3CCN(c4ncnc(C(F)(F)F)c4)CC3)c2)c1,481.13721,[M+Cl]-,60.0,test,COc1cccc(-c2cc(C(=O)N3CCN(c4cc(C(F)(F)F)ncn4)CC3)n(C)n2)c1 +541761,COc1cccc(-c2nn(C)c(C(=O)N3CCN(c4ncnc(C(F)(F)F)c4)CC3)c2)c1,481.13721,[M+Cl]-,15.0,test,COc1cccc(-c2cc(C(=O)N3CCN(c4cc(C(F)(F)F)ncn4)CC3)n(C)n2)c1 +541762,COc1cccc(-c2nn(C)c(C(=O)N3CCN(c4ncnc(C(F)(F)F)c4)CC3)c2)c1,481.13721,[M+Cl]-,20.0,test,COc1cccc(-c2cc(C(=O)N3CCN(c4cc(C(F)(F)F)ncn4)CC3)n(C)n2)c1 +541763,COc1cccc(-c2nn(C)c(C(=O)N3CCN(c4ncnc(C(F)(F)F)c4)CC3)c2)c1,491.16601,[M+FA]-,20.0,test,COc1cccc(-c2cc(C(=O)N3CCN(c4cc(C(F)(F)F)ncn4)CC3)n(C)n2)c1 +541764,COc1cccc(-c2nn(C)c(C(=O)N3CCN(c4ncnc(C(F)(F)F)c4)CC3)c2)c1,491.16601,[M+FA]-,60.0,test,COc1cccc(-c2cc(C(=O)N3CCN(c4cc(C(F)(F)F)ncn4)CC3)n(C)n2)c1 +541765,COc1cccc(-c2nn(C)c(C(=O)N3CCN(c4ncnc(C(F)(F)F)c4)CC3)c2)c1,491.16601,[M+FA]-,15.0,test,COc1cccc(-c2cc(C(=O)N3CCN(c4cc(C(F)(F)F)ncn4)CC3)n(C)n2)c1 +541766,COc1cccc(-c2nn(C)c(C(=O)N3CCN(c4ncnc(C(F)(F)F)c4)CC3)c2)c1,491.16601,[M+FA]-,20.0,test,COc1cccc(-c2cc(C(=O)N3CCN(c4cc(C(F)(F)F)ncn4)CC3)n(C)n2)c1 +541767,COc1cccc(-c2nn(C)c(C(=O)N3CCN(c4ncnc(C(F)(F)F)c4)CC3)c2)c1,491.16601,[M+FA]-,60.0,test,COc1cccc(-c2cc(C(=O)N3CCN(c4cc(C(F)(F)F)ncn4)CC3)n(C)n2)c1 +541768,COc1cccc(-c2nn(C)c(C(=O)N3CCN(c4ncnc(C(F)(F)F)c4)CC3)c2)c1,491.16601,[M+FA]-,15.0,test,COc1cccc(-c2cc(C(=O)N3CCN(c4cc(C(F)(F)F)ncn4)CC3)n(C)n2)c1 +541769,COc1cccc(-c2nn(C)c(C(=O)N3CCN(c4ncnc(C(F)(F)F)c4)CC3)c2)c1,491.16601,[M+FA]-,20.0,test,COc1cccc(-c2cc(C(=O)N3CCN(c4cc(C(F)(F)F)ncn4)CC3)n(C)n2)c1 +541770,COc1cccc(-c2nn(C)c(C(=O)N3CCN(c4ncnc(C(F)(F)F)c4)CC3)c2)c1,447.17508,[M+H]+,20.0,test,COc1cccc(-c2cc(C(=O)N3CCN(c4cc(C(F)(F)F)ncn4)CC3)n(C)n2)c1 +541771,COc1cccc(-c2nn(C)c(C(=O)N3CCN(c4ncnc(C(F)(F)F)c4)CC3)c2)c1,447.17508,[M+H]+,20.0,test,COc1cccc(-c2cc(C(=O)N3CCN(c4cc(C(F)(F)F)ncn4)CC3)n(C)n2)c1 +541772,COc1cccc(-c2nn(C)c(C(=O)N3CCN(c4ncnc(C(F)(F)F)c4)CC3)c2)c1,447.17508,[M+H]+,60.0,test,COc1cccc(-c2cc(C(=O)N3CCN(c4cc(C(F)(F)F)ncn4)CC3)n(C)n2)c1 +541773,COc1cccc(-c2nn(C)c(C(=O)N3CCN(c4ncnc(C(F)(F)F)c4)CC3)c2)c1,447.17508,[M+H]+,20.0,test,COc1cccc(-c2cc(C(=O)N3CCN(c4cc(C(F)(F)F)ncn4)CC3)n(C)n2)c1 +541774,COc1cccc(-c2nn(C)c(C(=O)N3CCN(c4ncnc(C(F)(F)F)c4)CC3)c2)c1,447.17508,[M+H]+,45.0,test,COc1cccc(-c2cc(C(=O)N3CCN(c4cc(C(F)(F)F)ncn4)CC3)n(C)n2)c1 +541775,COc1cccc(-c2nn(C)c(C(=O)N3CCN(c4ncnc(C(F)(F)F)c4)CC3)c2)c1,447.17508,[M+H]+,60.0,test,COc1cccc(-c2cc(C(=O)N3CCN(c4cc(C(F)(F)F)ncn4)CC3)n(C)n2)c1 +541776,COc1cccc(-c2nn(C)c(C(=O)N3CCN(c4ncnc(C(F)(F)F)c4)CC3)c2)c1,447.17508,[M+H]+,20.0,test,COc1cccc(-c2cc(C(=O)N3CCN(c4cc(C(F)(F)F)ncn4)CC3)n(C)n2)c1 +541777,COc1cccc(-c2nn(C)c(C(=O)N3CCN(c4ncnc(C(F)(F)F)c4)CC3)c2)c1,447.17508,[M+H]+,45.0,test,COc1cccc(-c2cc(C(=O)N3CCN(c4cc(C(F)(F)F)ncn4)CC3)n(C)n2)c1 +541778,COc1cccc(Nc2nc(N3CCOCC3)nc(Nc3cccc(C(F)(F)F)c3)n2)c1,445.16053,[M-H]-,20.0,test,COc1cccc(Nc2nc(Nc3cccc(C(F)(F)F)c3)nc(N3CCOCC3)n2)c1 +541779,COc1cccc(Nc2nc(N3CCOCC3)nc(Nc3cccc(C(F)(F)F)c3)n2)c1,445.16053,[M-H]-,20.0,test,COc1cccc(Nc2nc(Nc3cccc(C(F)(F)F)c3)nc(N3CCOCC3)n2)c1 +541780,COc1cccc(Nc2nc(N3CCOCC3)nc(Nc3cccc(C(F)(F)F)c3)n2)c1,445.16053,[M-H]-,60.0,test,COc1cccc(Nc2nc(Nc3cccc(C(F)(F)F)c3)nc(N3CCOCC3)n2)c1 +541781,COc1cccc(Nc2nc(N3CCOCC3)nc(Nc3cccc(C(F)(F)F)c3)n2)c1,445.16053,[M-H]-,45.0,test,COc1cccc(Nc2nc(Nc3cccc(C(F)(F)F)c3)nc(N3CCOCC3)n2)c1 +541782,COc1cccc(Nc2nc(N3CCOCC3)nc(Nc3cccc(C(F)(F)F)c3)n2)c1,447.17508,[M+H]+,20.0,test,COc1cccc(Nc2nc(Nc3cccc(C(F)(F)F)c3)nc(N3CCOCC3)n2)c1 +541783,COc1cccc(Nc2nc(N3CCOCC3)nc(Nc3cccc(C(F)(F)F)c3)n2)c1,447.17508,[M+H]+,20.0,test,COc1cccc(Nc2nc(Nc3cccc(C(F)(F)F)c3)nc(N3CCOCC3)n2)c1 +541784,COc1cccc(Nc2nc(N3CCOCC3)nc(Nc3cccc(C(F)(F)F)c3)n2)c1,447.17508,[M+H]+,60.0,test,COc1cccc(Nc2nc(Nc3cccc(C(F)(F)F)c3)nc(N3CCOCC3)n2)c1 +541785,COc1cccc(Nc2nc(N3CCOCC3)nc(Nc3cccc(C(F)(F)F)c3)n2)c1,447.17508,[M+H]+,20.0,test,COc1cccc(Nc2nc(Nc3cccc(C(F)(F)F)c3)nc(N3CCOCC3)n2)c1 +541786,COc1cccc(Nc2nc(N3CCOCC3)nc(Nc3cccc(C(F)(F)F)c3)n2)c1,447.17508,[M+H]+,60.0,test,COc1cccc(Nc2nc(Nc3cccc(C(F)(F)F)c3)nc(N3CCOCC3)n2)c1 +541787,COc1cccc(Nc2nc(N3CCOCC3)nc(Nc3cccc(C(F)(F)F)c3)n2)c1,447.17508,[M+H]+,20.0,test,COc1cccc(Nc2nc(Nc3cccc(C(F)(F)F)c3)nc(N3CCOCC3)n2)c1 +541788,CN(C)C(CNC(=O)c1cc2ccccc2cc1)c1ccc(F)cc1,337.17107,[M+H]+,20.0,test,CN(C)C(CNC(=O)c1ccc2ccccc2c1)c1ccc(F)cc1 +541789,CN(C)C(CNC(=O)c1cc2ccccc2cc1)c1ccc(F)cc1,337.17107,[M+H]+,20.0,test,CN(C)C(CNC(=O)c1ccc2ccccc2c1)c1ccc(F)cc1 +541790,CN(C)C(CNC(=O)c1cc2ccccc2cc1)c1ccc(F)cc1,337.17107,[M+H]+,60.0,test,CN(C)C(CNC(=O)c1ccc2ccccc2c1)c1ccc(F)cc1 +541791,CN(C)C(CNC(=O)c1cc2ccccc2cc1)c1ccc(F)cc1,337.17107,[M+H]+,30.0,test,CN(C)C(CNC(=O)c1ccc2ccccc2c1)c1ccc(F)cc1 +541792,CN(C)C(CNC(=O)c1cc2ccccc2cc1)c1ccc(F)cc1,337.17107,[M+H]+,20.0,test,CN(C)C(CNC(=O)c1ccc2ccccc2c1)c1ccc(F)cc1 +541793,CN(C)C(CNC(=O)c1cc2ccccc2cc1)c1ccc(F)cc1,337.17107,[M+H]+,60.0,test,CN(C)C(CNC(=O)c1ccc2ccccc2c1)c1ccc(F)cc1 +541794,CN(C)C(CNC(=O)c1cc2ccccc2cc1)c1ccc(F)cc1,337.17107,[M+H]+,30.0,test,CN(C)C(CNC(=O)c1ccc2ccccc2c1)c1ccc(F)cc1 +541795,CN(C)C(CNC(=O)c1cc2ccccc2cc1)c1ccc(F)cc1,337.17107,[M+H]+,20.0,test,CN(C)C(CNC(=O)c1ccc2ccccc2c1)c1ccc(F)cc1 +541796,CN(C)C(CNC(=O)c1ccc2ccccc2c1)c1ccc(F)cc1,337.17107,[M+H]+,20.0,test,CN(C)C(CNC(=O)c1ccc2ccccc2c1)c1ccc(F)cc1 +541797,CN(C)C(CNC(=O)c1ccc2ccccc2c1)c1ccc(F)cc1,337.17107,[M+H]+,20.0,test,CN(C)C(CNC(=O)c1ccc2ccccc2c1)c1ccc(F)cc1 +541798,CN(C)C(CNC(=O)c1ccc2ccccc2c1)c1ccc(F)cc1,337.17107,[M+H]+,15.0,test,CN(C)C(CNC(=O)c1ccc2ccccc2c1)c1ccc(F)cc1 +541799,CN(C)C(CNC(=O)c1ccc2ccccc2c1)c1ccc(F)cc1,337.17107,[M+H]+,60.0,test,CN(C)C(CNC(=O)c1ccc2ccccc2c1)c1ccc(F)cc1 +541800,CN(C)C(CNC(=O)c1ccc2ccccc2c1)c1ccc(F)cc1,337.17107,[M+H]+,30.0,test,CN(C)C(CNC(=O)c1ccc2ccccc2c1)c1ccc(F)cc1 +541801,CN(C)C(CNC(=O)c1ccc2ccccc2c1)c1ccc(F)cc1,337.17107,[M+H]+,20.0,test,CN(C)C(CNC(=O)c1ccc2ccccc2c1)c1ccc(F)cc1 +541802,CN(C)C(CNC(=O)c1ccc2ccccc2c1)c1ccc(F)cc1,337.17107,[M+H]+,60.0,test,CN(C)C(CNC(=O)c1ccc2ccccc2c1)c1ccc(F)cc1 +541803,CN(C)C(CNC(=O)c1ccc2ccccc2c1)c1ccc(F)cc1,337.17107,[M+H]+,20.0,test,CN(C)C(CNC(=O)c1ccc2ccccc2c1)c1ccc(F)cc1 +541804,Cc1c2ncn(CC3CC3)c2cc(Nc2ncc(-c3cn(C)cn3)cc2)c1F,377.18845,[M+H]+,20.0,test,Cc1c(F)c(Nc2ccc(-c3cn(C)cn3)cn2)cc2c1ncn2CC1CC1 +541805,Cc1c2ncn(CC3CC3)c2cc(Nc2ncc(-c3cn(C)cn3)cc2)c1F,377.18845,[M+H]+,20.0,test,Cc1c(F)c(Nc2ccc(-c3cn(C)cn3)cn2)cc2c1ncn2CC1CC1 +541806,Cc1c2ncn(CC3CC3)c2cc(Nc2ncc(-c3cn(C)cn3)cc2)c1F,377.18845,[M+H]+,60.0,test,Cc1c(F)c(Nc2ccc(-c3cn(C)cn3)cn2)cc2c1ncn2CC1CC1 +541807,Cc1c2ncn(CC3CC3)c2cc(Nc2ncc(-c3cn(C)cn3)cc2)c1F,377.18845,[M+H]+,20.0,test,Cc1c(F)c(Nc2ccc(-c3cn(C)cn3)cn2)cc2c1ncn2CC1CC1 +541808,Cc1c2ncn(CC3CC3)c2cc(Nc2ncc(-c3cn(C)cn3)cc2)c1F,377.18845,[M+H]+,45.0,test,Cc1c(F)c(Nc2ccc(-c3cn(C)cn3)cn2)cc2c1ncn2CC1CC1 +541809,Cc1c2ncn(CC3CC3)c2cc(Nc2ncc(-c3cn(C)cn3)cc2)c1F,377.18845,[M+H]+,60.0,test,Cc1c(F)c(Nc2ccc(-c3cn(C)cn3)cn2)cc2c1ncn2CC1CC1 +541810,Cc1c2ncn(CC3CC3)c2cc(Nc2ncc(-c3cn(C)cn3)cc2)c1F,377.18845,[M+H]+,20.0,test,Cc1c(F)c(Nc2ccc(-c3cn(C)cn3)cn2)cc2c1ncn2CC1CC1 +541811,Cc1c2ncn(CC3CC3)c2cc(Nc2ncc(-c3cn(C)cn3)cc2)c1F,377.18845,[M+H]+,45.0,test,Cc1c(F)c(Nc2ccc(-c3cn(C)cn3)cn2)cc2c1ncn2CC1CC1 +541812,Cc1c2ncn(CC3CC3)c2cc(Nc2ncc(-c3cn(C)cn3)cc2)c1F,377.18845,[M+H]+,20.0,test,Cc1c(F)c(Nc2ccc(-c3cn(C)cn3)cn2)cc2c1ncn2CC1CC1 +541813,Cc1c2ncn(CC3CC3)c2cc(Nc2ncc(-c3cn(C)cn3)cc2)c1F,377.18845,[M+H]+,20.0,test,Cc1c(F)c(Nc2ccc(-c3cn(C)cn3)cn2)cc2c1ncn2CC1CC1 +541814,Cc1c2ncn(CC3CC3)c2cc(Nc2ncc(-c3cn(C)cn3)cc2)c1F,377.18845,[M+H]+,60.0,test,Cc1c(F)c(Nc2ccc(-c3cn(C)cn3)cn2)cc2c1ncn2CC1CC1 +541815,Cc1c2ncn(CC3CC3)c2cc(Nc2ncc(-c3cn(C)cn3)cc2)c1F,377.18845,[M+H]+,20.0,test,Cc1c(F)c(Nc2ccc(-c3cn(C)cn3)cn2)cc2c1ncn2CC1CC1 +541816,Cc1c2ncn(CC3CC3)c2cc(Nc2ncc(-c3cn(C)cn3)cc2)c1F,377.18845,[M+H]+,45.0,test,Cc1c(F)c(Nc2ccc(-c3cn(C)cn3)cn2)cc2c1ncn2CC1CC1 +541817,Cc1c2ncn(CC3CC3)c2cc(Nc2ncc(-c3cn(C)cn3)cc2)c1F,377.18845,[M+H]+,60.0,test,Cc1c(F)c(Nc2ccc(-c3cn(C)cn3)cn2)cc2c1ncn2CC1CC1 +541818,Cc1c2ncn(CC3CC3)c2cc(Nc2ncc(-c3cn(C)cn3)cc2)c1F,377.18845,[M+H]+,20.0,test,Cc1c(F)c(Nc2ccc(-c3cn(C)cn3)cn2)cc2c1ncn2CC1CC1 +541819,Cc1c2ncn(CC3CC3)c2cc(Nc2ncc(-c3cn(C)cn3)cc2)c1F,377.18845,[M+H]+,45.0,test,Cc1c(F)c(Nc2ccc(-c3cn(C)cn3)cn2)cc2c1ncn2CC1CC1 +541820,Cc1c2ncn(CC3CC3)c2cc(Nc2ncc(-c3cn(C)cn3)cc2)c1F,377.18845,[M+H]+,20.0,test,Cc1c(F)c(Nc2ccc(-c3cn(C)cn3)cn2)cc2c1ncn2CC1CC1 +541821,Cc1c2ncn(CC3CC3)c2cc(Nc2ncc(-c3cn(C)cn3)cc2)c1F,377.18845,[M+H]+,20.0,test,Cc1c(F)c(Nc2ccc(-c3cn(C)cn3)cn2)cc2c1ncn2CC1CC1 +541822,Cc1c2ncn(CC3CC3)c2cc(Nc2ncc(-c3cn(C)cn3)cc2)c1F,377.18845,[M+H]+,60.0,test,Cc1c(F)c(Nc2ccc(-c3cn(C)cn3)cn2)cc2c1ncn2CC1CC1 +541823,Cc1c2ncn(CC3CC3)c2cc(Nc2ncc(-c3cn(C)cn3)cc2)c1F,377.18845,[M+H]+,20.0,test,Cc1c(F)c(Nc2ccc(-c3cn(C)cn3)cn2)cc2c1ncn2CC1CC1 +541824,Cc1c2ncn(CC3CC3)c2cc(Nc2ncc(-c3cn(C)cn3)cc2)c1F,377.18845,[M+H]+,45.0,test,Cc1c(F)c(Nc2ccc(-c3cn(C)cn3)cn2)cc2c1ncn2CC1CC1 +541825,Cc1c2ncn(CC3CC3)c2cc(Nc2ncc(-c3cn(C)cn3)cc2)c1F,377.18845,[M+H]+,20.0,test,Cc1c(F)c(Nc2ccc(-c3cn(C)cn3)cn2)cc2c1ncn2CC1CC1 +541826,Cc1c2ncn(CC3CC3)c2cc(Nc2ncc(-c3cn(C)cn3)cc2)c1F,377.18845,[M+H]+,20.0,test,Cc1c(F)c(Nc2ccc(-c3cn(C)cn3)cn2)cc2c1ncn2CC1CC1 +541827,Cc1c2ncn(CC3CC3)c2cc(Nc2ncc(-c3cn(C)cn3)cc2)c1F,377.18845,[M+H]+,60.0,test,Cc1c(F)c(Nc2ccc(-c3cn(C)cn3)cn2)cc2c1ncn2CC1CC1 +541828,Cc1c2ncn(CC3CC3)c2cc(Nc2ncc(-c3cn(C)cn3)cc2)c1F,377.18845,[M+H]+,20.0,test,Cc1c(F)c(Nc2ccc(-c3cn(C)cn3)cn2)cc2c1ncn2CC1CC1 +541829,Cc1c2ncn(CC3CC3)c2cc(Nc2ncc(-c3cn(C)cn3)cc2)c1F,377.18845,[M+H]+,45.0,test,Cc1c(F)c(Nc2ccc(-c3cn(C)cn3)cn2)cc2c1ncn2CC1CC1 +541830,Cc1c2ncn(CC3CC3)c2cc(Nc2ncc(-c3cn(C)cn3)cc2)c1F,377.18845,[M+H]+,20.0,test,Cc1c(F)c(Nc2ccc(-c3cn(C)cn3)cn2)cc2c1ncn2CC1CC1 +541831,Cc1c2ncn(CC3CC3)c2cc(Nc2ncc(-c3cn(C)cn3)cc2)c1F,377.18845,[M+H]+,20.0,test,Cc1c(F)c(Nc2ccc(-c3cn(C)cn3)cn2)cc2c1ncn2CC1CC1 +541832,Cc1c2ncn(CC3CC3)c2cc(Nc2ncc(-c3cn(C)cn3)cc2)c1F,377.18845,[M+H]+,60.0,test,Cc1c(F)c(Nc2ccc(-c3cn(C)cn3)cn2)cc2c1ncn2CC1CC1 +541833,Cc1c2ncn(CC3CC3)c2cc(Nc2ncc(-c3cn(C)cn3)cc2)c1F,377.18845,[M+H]+,20.0,test,Cc1c(F)c(Nc2ccc(-c3cn(C)cn3)cn2)cc2c1ncn2CC1CC1 +541834,Cc1c2ncn(CC3CC3)c2cc(Nc2ncc(-c3cn(C)cn3)cc2)c1F,377.18845,[M+H]+,45.0,test,Cc1c(F)c(Nc2ccc(-c3cn(C)cn3)cn2)cc2c1ncn2CC1CC1 +541835,Cc1c2ncn(CC3CC3)c2cc(Nc2ncc(-c3cn(C)cn3)cc2)c1F,377.18845,[M+H]+,20.0,test,Cc1c(F)c(Nc2ccc(-c3cn(C)cn3)cn2)cc2c1ncn2CC1CC1 +541836,Cc1c2ncn(CC3CC3)c2cc(Nc2ncc(-c3cn(C)cn3)cc2)c1F,377.18845,[M+H]+,20.0,test,Cc1c(F)c(Nc2ccc(-c3cn(C)cn3)cn2)cc2c1ncn2CC1CC1 +541837,Cc1c2ncn(CC3CC3)c2cc(Nc2ncc(-c3cn(C)cn3)cc2)c1F,377.18845,[M+H]+,60.0,test,Cc1c(F)c(Nc2ccc(-c3cn(C)cn3)cn2)cc2c1ncn2CC1CC1 +541838,Cc1c2ncn(CC3CC3)c2cc(Nc2ncc(-c3cn(C)cn3)cc2)c1F,377.18845,[M+H]+,20.0,test,Cc1c(F)c(Nc2ccc(-c3cn(C)cn3)cn2)cc2c1ncn2CC1CC1 +541839,Cc1c2ncn(CC3CC3)c2cc(Nc2ncc(-c3cn(C)cn3)cc2)c1F,377.18845,[M+H]+,45.0,test,Cc1c(F)c(Nc2ccc(-c3cn(C)cn3)cn2)cc2c1ncn2CC1CC1 +541840,O=C(NCc1c(F)cccn1)c1coc(CCNCCc2nc3ccccc3[nH]2)n1,407.16373,[M-H]-,20.0,test,O=C(NCc1ncccc1F)c1coc(CCNCCc2nc3ccccc3[nH]2)n1 +541841,O=C(NCc1c(F)cccn1)c1coc(CCNCCc2nc3ccccc3[nH]2)n1,407.16373,[M-H]-,20.0,test,O=C(NCc1ncccc1F)c1coc(CCNCCc2nc3ccccc3[nH]2)n1 +541842,O=C(NCc1c(F)cccn1)c1coc(CCNCCc2nc3ccccc3[nH]2)n1,407.16373,[M-H]-,60.0,test,O=C(NCc1ncccc1F)c1coc(CCNCCc2nc3ccccc3[nH]2)n1 +541843,O=C(NCc1c(F)cccn1)c1coc(CCNCCc2nc3ccccc3[nH]2)n1,409.17828,[M+H]+,20.0,test,O=C(NCc1ncccc1F)c1coc(CCNCCc2nc3ccccc3[nH]2)n1 +541844,O=C(NCc1c(F)cccn1)c1coc(CCNCCc2nc3ccccc3[nH]2)n1,409.17828,[M+H]+,20.0,test,O=C(NCc1ncccc1F)c1coc(CCNCCc2nc3ccccc3[nH]2)n1 +541845,O=C(NCc1c(F)cccn1)c1coc(CCNCCc2nc3ccccc3[nH]2)n1,409.17828,[M+H]+,60.0,test,O=C(NCc1ncccc1F)c1coc(CCNCCc2nc3ccccc3[nH]2)n1 +541846,O=C(NCc1c(F)cccn1)c1coc(CCNCCc2nc3ccccc3[nH]2)n1,409.17828,[M+H]+,30.0,test,O=C(NCc1ncccc1F)c1coc(CCNCCc2nc3ccccc3[nH]2)n1 +541847,O=C(NCc1c(F)cccn1)c1coc(CCNCCc2nc3ccccc3[nH]2)n1,409.17828,[M+H]+,20.0,test,O=C(NCc1ncccc1F)c1coc(CCNCCc2nc3ccccc3[nH]2)n1 +541848,CC(=O)c1cccc(Nc2nc(Nc3cccc(F)c3)nc(N3CCOCC3)n2)c1,407.16373,[M-H]-,20.0,test,CC(=O)c1cccc(Nc2nc(Nc3cccc(F)c3)nc(N3CCOCC3)n2)c1 +541849,CC(=O)c1cccc(Nc2nc(Nc3cccc(F)c3)nc(N3CCOCC3)n2)c1,407.16373,[M-H]-,20.0,test,CC(=O)c1cccc(Nc2nc(Nc3cccc(F)c3)nc(N3CCOCC3)n2)c1 +541850,CC(=O)c1cccc(Nc2nc(Nc3cccc(F)c3)nc(N3CCOCC3)n2)c1,407.16373,[M-H]-,45.0,test,CC(=O)c1cccc(Nc2nc(Nc3cccc(F)c3)nc(N3CCOCC3)n2)c1 +541851,CC(=O)c1cccc(Nc2nc(Nc3cccc(F)c3)nc(N3CCOCC3)n2)c1,407.16373,[M-H]-,60.0,test,CC(=O)c1cccc(Nc2nc(Nc3cccc(F)c3)nc(N3CCOCC3)n2)c1 +541852,CC(=O)c1cccc(Nc2nc(Nc3cccc(F)c3)nc(N3CCOCC3)n2)c1,407.16373,[M-H]-,20.0,test,CC(=O)c1cccc(Nc2nc(Nc3cccc(F)c3)nc(N3CCOCC3)n2)c1 +541853,CC(=O)c1cccc(Nc2nc(Nc3cccc(F)c3)nc(N3CCOCC3)n2)c1,407.16373,[M-H]-,60.0,test,CC(=O)c1cccc(Nc2nc(Nc3cccc(F)c3)nc(N3CCOCC3)n2)c1 +541854,CC(=O)c1cccc(Nc2nc(Nc3cccc(F)c3)nc(N3CCOCC3)n2)c1,407.16373,[M-H]-,45.0,test,CC(=O)c1cccc(Nc2nc(Nc3cccc(F)c3)nc(N3CCOCC3)n2)c1 +541855,CC(=O)c1cccc(Nc2nc(Nc3cccc(F)c3)nc(N3CCOCC3)n2)c1,407.16373,[M-H]-,20.0,test,CC(=O)c1cccc(Nc2nc(Nc3cccc(F)c3)nc(N3CCOCC3)n2)c1 +541856,CC(=O)c1cccc(Nc2nc(Nc3cccc(F)c3)nc(N3CCOCC3)n2)c1,409.17828,[M+H]+,20.0,test,CC(=O)c1cccc(Nc2nc(Nc3cccc(F)c3)nc(N3CCOCC3)n2)c1 +541857,CC(=O)c1cccc(Nc2nc(Nc3cccc(F)c3)nc(N3CCOCC3)n2)c1,409.17828,[M+H]+,60.0,test,CC(=O)c1cccc(Nc2nc(Nc3cccc(F)c3)nc(N3CCOCC3)n2)c1 +541858,CC(=O)c1cccc(Nc2nc(Nc3cccc(F)c3)nc(N3CCOCC3)n2)c1,409.17828,[M+H]+,15.0,test,CC(=O)c1cccc(Nc2nc(Nc3cccc(F)c3)nc(N3CCOCC3)n2)c1 +541859,CC(=O)c1cccc(Nc2nc(Nc3cccc(F)c3)nc(N3CCOCC3)n2)c1,409.17828,[M+H]+,20.0,test,CC(=O)c1cccc(Nc2nc(Nc3cccc(F)c3)nc(N3CCOCC3)n2)c1 +541860,CC(=O)c1cccc(Nc2nc(Nc3cccc(F)c3)nc(N3CCOCC3)n2)c1,409.17828,[M+H]+,60.0,test,CC(=O)c1cccc(Nc2nc(Nc3cccc(F)c3)nc(N3CCOCC3)n2)c1 +541861,CC(=O)c1cccc(Nc2nc(Nc3cccc(F)c3)nc(N3CCOCC3)n2)c1,409.17828,[M+H]+,15.0,test,CC(=O)c1cccc(Nc2nc(Nc3cccc(F)c3)nc(N3CCOCC3)n2)c1 +541862,CC(=O)c1cccc(Nc2nc(Nc3cccc(F)c3)nc(N3CCOCC3)n2)c1,409.17828,[M+H]+,20.0,test,CC(=O)c1cccc(Nc2nc(Nc3cccc(F)c3)nc(N3CCOCC3)n2)c1 +541863,COc1c(OC)cc(NC(=O)CSc2nccnc2Sc2ccc(C)cc2)cc1,428.10971,[M+H]+,20.0,test,COc1ccc(NC(=O)CSc2nccnc2Sc2ccc(C)cc2)cc1OC +541864,COc1c(OC)cc(NC(=O)CSc2nccnc2Sc2ccc(C)cc2)cc1,428.10971,[M+H]+,20.0,test,COc1ccc(NC(=O)CSc2nccnc2Sc2ccc(C)cc2)cc1OC +541865,COc1c(OC)cc(NC(=O)CSc2nccnc2Sc2ccc(C)cc2)cc1,428.10971,[M+H]+,60.0,test,COc1ccc(NC(=O)CSc2nccnc2Sc2ccc(C)cc2)cc1OC +541866,COc1c(OC)cc(NC(=O)CSc2nccnc2Sc2ccc(C)cc2)cc1,428.10971,[M+H]+,15.0,test,COc1ccc(NC(=O)CSc2nccnc2Sc2ccc(C)cc2)cc1OC +541867,COc1c(OC)cc(NC(=O)CSc2nccnc2Sc2ccc(C)cc2)cc1,428.10971,[M+H]+,20.0,test,COc1ccc(NC(=O)CSc2nccnc2Sc2ccc(C)cc2)cc1OC +541868,Cc1ccc(/C=C2\CNC/C(=C\c3ccc(C)cc3)C2=O)cc1,304.16959,[M+H]+,20.0,test,Cc1ccc(/C=C2\CNC/C(=C\c3ccc(C)cc3)C2=O)cc1 +541869,Cc1ccc(/C=C2\CNC/C(=C\c3ccc(C)cc3)C2=O)cc1,304.16959,[M+H]+,20.0,test,Cc1ccc(/C=C2\CNC/C(=C\c3ccc(C)cc3)C2=O)cc1 +541870,Cc1ccc(/C=C2\CNC/C(=C\c3ccc(C)cc3)C2=O)cc1,304.16959,[M+H]+,60.0,test,Cc1ccc(/C=C2\CNC/C(=C\c3ccc(C)cc3)C2=O)cc1 +541871,Cc1ccc(/C=C2\CNC/C(=C\c3ccc(C)cc3)C2=O)cc1,304.16959,[M+H]+,30.0,test,Cc1ccc(/C=C2\CNC/C(=C\c3ccc(C)cc3)C2=O)cc1 +541872,Cc1ccc(/C=C2\CNC/C(=C\c3ccc(C)cc3)C2=O)cc1,304.16959,[M+H]+,20.0,test,Cc1ccc(/C=C2\CNC/C(=C\c3ccc(C)cc3)C2=O)cc1 +541873,Cc1ccc(/C=C2\CNC/C(=C\c3ccc(C)cc3)C2=O)cc1,304.16959,[M+H]+,60.0,test,Cc1ccc(/C=C2\CNC/C(=C\c3ccc(C)cc3)C2=O)cc1 +541874,Cc1ccc(/C=C2\CNC/C(=C\c3ccc(C)cc3)C2=O)cc1,304.16959,[M+H]+,30.0,test,Cc1ccc(/C=C2\CNC/C(=C\c3ccc(C)cc3)C2=O)cc1 +541875,Cc1ccc(/C=C2\CNC/C(=C\c3ccc(C)cc3)C2=O)cc1,304.16959,[M+H]+,20.0,test,Cc1ccc(/C=C2\CNC/C(=C\c3ccc(C)cc3)C2=O)cc1 +541876,CC1(C)CC(=O)C=C(Nc2cc3c(cc2)-c2ccccc2C3)C1,302.15504,[M-H]-,20.0,test,CC1(C)CC(=O)C=C(Nc2ccc3c(c2)Cc2ccccc2-3)C1 +541877,CC1(C)CC(=O)C=C(Nc2cc3c(cc2)-c2ccccc2C3)C1,302.15504,[M-H]-,20.0,test,CC1(C)CC(=O)C=C(Nc2ccc3c(c2)Cc2ccccc2-3)C1 +541878,CC1(C)CC(=O)C=C(Nc2cc3c(cc2)-c2ccccc2C3)C1,302.15504,[M-H]-,60.0,test,CC1(C)CC(=O)C=C(Nc2ccc3c(c2)Cc2ccccc2-3)C1 +541879,CC1(C)CC(=O)C=C(Nc2cc3c(cc2)-c2ccccc2C3)C1,302.15504,[M-H]-,20.0,test,CC1(C)CC(=O)C=C(Nc2ccc3c(c2)Cc2ccccc2-3)C1 +541880,CC1(C)CC(=O)C=C(Nc2cc3c(cc2)-c2ccccc2C3)C1,302.15504,[M-H]-,60.0,test,CC1(C)CC(=O)C=C(Nc2ccc3c(c2)Cc2ccccc2-3)C1 +541881,CC1(C)CC(=O)C=C(Nc2cc3c(cc2)-c2ccccc2C3)C1,304.16959,[M+H]+,20.0,test,CC1(C)CC(=O)C=C(Nc2ccc3c(c2)Cc2ccccc2-3)C1 +541882,CC1(C)CC(=O)C=C(Nc2cc3c(cc2)-c2ccccc2C3)C1,304.16959,[M+H]+,20.0,test,CC1(C)CC(=O)C=C(Nc2ccc3c(c2)Cc2ccccc2-3)C1 +541883,CC1(C)CC(=O)C=C(Nc2cc3c(cc2)-c2ccccc2C3)C1,304.16959,[M+H]+,60.0,test,CC1(C)CC(=O)C=C(Nc2ccc3c(c2)Cc2ccccc2-3)C1 +541884,CC1(C)CC(=O)C=C(Nc2cc3c(cc2)-c2ccccc2C3)C1,304.16959,[M+H]+,20.0,test,CC1(C)CC(=O)C=C(Nc2ccc3c(c2)Cc2ccccc2-3)C1 +541885,CC1(C)CC(=O)C=C(Nc2cc3c(cc2)-c2ccccc2C3)C1,304.16959,[M+H]+,60.0,test,CC1(C)CC(=O)C=C(Nc2ccc3c(c2)Cc2ccccc2-3)C1 +541886,OC(c1ccccc1)C(NCc1ccccc1)c1ccccc1,286.15903,[M+H-H2O]+,20.0,test,OC(c1ccccc1)C(NCc1ccccc1)c1ccccc1 +541887,OC(c1ccccc1)C(NCc1ccccc1)c1ccccc1,286.15903,[M+H-H2O]+,20.0,test,OC(c1ccccc1)C(NCc1ccccc1)c1ccccc1 +541888,OC(c1ccccc1)C(NCc1ccccc1)c1ccccc1,286.15903,[M+H-H2O]+,60.0,test,OC(c1ccccc1)C(NCc1ccccc1)c1ccccc1 +541889,OC(c1ccccc1)C(NCc1ccccc1)c1ccccc1,286.15903,[M+H-H2O]+,30.0,test,OC(c1ccccc1)C(NCc1ccccc1)c1ccccc1 +541890,OC(c1ccccc1)C(NCc1ccccc1)c1ccccc1,286.15903,[M+H-H2O]+,20.0,test,OC(c1ccccc1)C(NCc1ccccc1)c1ccccc1 +541891,OC(c1ccccc1)C(NCc1ccccc1)c1ccccc1,304.16959,[M+H]+,20.0,test,OC(c1ccccc1)C(NCc1ccccc1)c1ccccc1 +541892,OC(c1ccccc1)C(NCc1ccccc1)c1ccccc1,304.16959,[M+H]+,20.0,test,OC(c1ccccc1)C(NCc1ccccc1)c1ccccc1 +541893,OC(c1ccccc1)C(NCc1ccccc1)c1ccccc1,304.16959,[M+H]+,30.0,test,OC(c1ccccc1)C(NCc1ccccc1)c1ccccc1 +541894,OC(c1ccccc1)C(NCc1ccccc1)c1ccccc1,304.16959,[M+H]+,60.0,test,OC(c1ccccc1)C(NCc1ccccc1)c1ccccc1 +541895,OC(c1ccccc1)C(NCc1ccccc1)c1ccccc1,304.16959,[M+H]+,15.0,test,OC(c1ccccc1)C(NCc1ccccc1)c1ccccc1 +541896,OC(c1ccccc1)C(NCc1ccccc1)c1ccccc1,304.16959,[M+H]+,20.0,test,OC(c1ccccc1)C(NCc1ccccc1)c1ccccc1 +541897,OC(c1ccccc1)C(NCc1ccccc1)c1ccccc1,304.16959,[M+H]+,60.0,test,OC(c1ccccc1)C(NCc1ccccc1)c1ccccc1 +541898,OC(c1ccccc1)C(NCc1ccccc1)c1ccccc1,304.16959,[M+H]+,20.0,test,OC(c1ccccc1)C(NCc1ccccc1)c1ccccc1 +541899,OC(CC(Nc1ccccc1)c1ccccc1)c1ccccc1,286.15903,[M+H-H2O]+,20.0,test,OC(CC(Nc1ccccc1)c1ccccc1)c1ccccc1 +541900,OC(CC(Nc1ccccc1)c1ccccc1)c1ccccc1,286.15903,[M+H-H2O]+,20.0,test,OC(CC(Nc1ccccc1)c1ccccc1)c1ccccc1 +541901,OC(CC(Nc1ccccc1)c1ccccc1)c1ccccc1,286.15903,[M+H-H2O]+,60.0,test,OC(CC(Nc1ccccc1)c1ccccc1)c1ccccc1 +541902,OC(CC(Nc1ccccc1)c1ccccc1)c1ccccc1,286.15903,[M+H-H2O]+,30.0,test,OC(CC(Nc1ccccc1)c1ccccc1)c1ccccc1 +541903,OC(CC(Nc1ccccc1)c1ccccc1)c1ccccc1,286.15903,[M+H-H2O]+,20.0,test,OC(CC(Nc1ccccc1)c1ccccc1)c1ccccc1 +541904,OC(CC(Nc1ccccc1)c1ccccc1)c1ccccc1,304.16959,[M+H]+,20.0,test,OC(CC(Nc1ccccc1)c1ccccc1)c1ccccc1 +541905,OC(CC(Nc1ccccc1)c1ccccc1)c1ccccc1,304.16959,[M+H]+,20.0,test,OC(CC(Nc1ccccc1)c1ccccc1)c1ccccc1 +541906,OC(CC(Nc1ccccc1)c1ccccc1)c1ccccc1,304.16959,[M+H]+,30.0,test,OC(CC(Nc1ccccc1)c1ccccc1)c1ccccc1 +541907,OC(CC(Nc1ccccc1)c1ccccc1)c1ccccc1,304.16959,[M+H]+,60.0,test,OC(CC(Nc1ccccc1)c1ccccc1)c1ccccc1 +541908,OC(CC(Nc1ccccc1)c1ccccc1)c1ccccc1,304.16959,[M+H]+,20.0,test,OC(CC(Nc1ccccc1)c1ccccc1)c1ccccc1 +541909,OC(CC(Nc1ccccc1)c1ccccc1)c1ccccc1,304.16959,[M+H]+,45.0,test,OC(CC(Nc1ccccc1)c1ccccc1)c1ccccc1 +541910,OC(CC(Nc1ccccc1)c1ccccc1)c1ccccc1,304.16959,[M+H]+,20.0,test,OC(CC(Nc1ccccc1)c1ccccc1)c1ccccc1 +541911,OC(CC(Nc1ccccc1)c1ccccc1)c1ccccc1,304.16959,[M+H]+,60.0,test,OC(CC(Nc1ccccc1)c1ccccc1)c1ccccc1 +541912,COc1ccccc1CNC(c1ccccc1)c1ccccc1,304.16959,[M+H]+,20.0,test,COc1ccccc1CNC(c1ccccc1)c1ccccc1 +541913,COc1ccccc1CNC(c1ccccc1)c1ccccc1,304.16959,[M+H]+,20.0,test,COc1ccccc1CNC(c1ccccc1)c1ccccc1 +541914,COc1ccccc1CNC(c1ccccc1)c1ccccc1,304.16959,[M+H]+,60.0,test,COc1ccccc1CNC(c1ccccc1)c1ccccc1 +541915,COc1ccccc1CNC(c1ccccc1)c1ccccc1,304.16959,[M+H]+,30.0,test,COc1ccccc1CNC(c1ccccc1)c1ccccc1 +541916,COc1ccccc1CNC(c1ccccc1)c1ccccc1,304.16959,[M+H]+,20.0,test,COc1ccccc1CNC(c1ccccc1)c1ccccc1 +541917,COc1ccccc1CNC(c1ccccc1)c1ccccc1,304.16959,[M+H]+,20.0,test,COc1ccccc1CNC(c1ccccc1)c1ccccc1 +541918,COc1ccccc1CNC(c1ccccc1)c1ccccc1,304.16959,[M+H]+,20.0,test,COc1ccccc1CNC(c1ccccc1)c1ccccc1 +541919,COc1ccccc1CNC(c1ccccc1)c1ccccc1,304.16959,[M+H]+,60.0,test,COc1ccccc1CNC(c1ccccc1)c1ccccc1 +541920,COc1ccccc1CNC(c1ccccc1)c1ccccc1,304.16959,[M+H]+,15.0,test,COc1ccccc1CNC(c1ccccc1)c1ccccc1 +541921,COc1ccccc1CNC(c1ccccc1)c1ccccc1,304.16959,[M+H]+,20.0,test,COc1ccccc1CNC(c1ccccc1)c1ccccc1 +541922,COc1ccccc1CNC(c1ccccc1)c1ccccc1,304.16959,[M+H]+,60.0,test,COc1ccccc1CNC(c1ccccc1)c1ccccc1 +541923,COc1ccccc1CNC(c1ccccc1)c1ccccc1,304.16959,[M+H]+,15.0,test,COc1ccccc1CNC(c1ccccc1)c1ccccc1 +541924,COc1ccccc1CNC(c1ccccc1)c1ccccc1,304.16959,[M+H]+,20.0,test,COc1ccccc1CNC(c1ccccc1)c1ccccc1 +541925,N[C@@H](Cc1ccccc1)C(O)(c1ccccc1)c1ccccc1,286.15903,[M+H-H2O]+,20.0,test,N[C@@H](Cc1ccccc1)C(O)(c1ccccc1)c1ccccc1 +541926,N[C@@H](Cc1ccccc1)C(O)(c1ccccc1)c1ccccc1,286.15903,[M+H-H2O]+,20.0,test,N[C@@H](Cc1ccccc1)C(O)(c1ccccc1)c1ccccc1 +541927,N[C@@H](Cc1ccccc1)C(O)(c1ccccc1)c1ccccc1,286.15903,[M+H-H2O]+,60.0,test,N[C@@H](Cc1ccccc1)C(O)(c1ccccc1)c1ccccc1 +541928,N[C@@H](Cc1ccccc1)C(O)(c1ccccc1)c1ccccc1,286.15903,[M+H-H2O]+,30.0,test,N[C@@H](Cc1ccccc1)C(O)(c1ccccc1)c1ccccc1 +541929,N[C@@H](Cc1ccccc1)C(O)(c1ccccc1)c1ccccc1,286.15903,[M+H-H2O]+,20.0,test,N[C@@H](Cc1ccccc1)C(O)(c1ccccc1)c1ccccc1 +541930,N[C@@H](Cc1ccccc1)C(O)(c1ccccc1)c1ccccc1,286.15903,[M+H-H2O]+,60.0,test,N[C@@H](Cc1ccccc1)C(O)(c1ccccc1)c1ccccc1 +541931,N[C@@H](Cc1ccccc1)C(O)(c1ccccc1)c1ccccc1,286.15903,[M+H-H2O]+,30.0,test,N[C@@H](Cc1ccccc1)C(O)(c1ccccc1)c1ccccc1 +541932,N[C@@H](Cc1ccccc1)C(O)(c1ccccc1)c1ccccc1,286.15903,[M+H-H2O]+,20.0,test,N[C@@H](Cc1ccccc1)C(O)(c1ccccc1)c1ccccc1 +541933,N[C@@H](Cc1ccccc1)C(O)(c1ccccc1)c1ccccc1,304.16959,[M+H]+,20.0,test,N[C@@H](Cc1ccccc1)C(O)(c1ccccc1)c1ccccc1 +541934,N[C@@H](Cc1ccccc1)C(O)(c1ccccc1)c1ccccc1,304.16959,[M+H]+,20.0,test,N[C@@H](Cc1ccccc1)C(O)(c1ccccc1)c1ccccc1 +541935,N[C@@H](Cc1ccccc1)C(O)(c1ccccc1)c1ccccc1,304.16959,[M+H]+,60.0,test,N[C@@H](Cc1ccccc1)C(O)(c1ccccc1)c1ccccc1 +541936,N[C@@H](Cc1ccccc1)C(O)(c1ccccc1)c1ccccc1,304.16959,[M+H]+,15.0,test,N[C@@H](Cc1ccccc1)C(O)(c1ccccc1)c1ccccc1 +541937,N[C@@H](Cc1ccccc1)C(O)(c1ccccc1)c1ccccc1,304.16959,[M+H]+,20.0,test,N[C@@H](Cc1ccccc1)C(O)(c1ccccc1)c1ccccc1 +541938,CC(NC(=O)CCc1ccccc1)c1ccc2ccccc2c1,304.16959,[M+H]+,20.0,test,CC(NC(=O)CCc1ccccc1)c1ccc2ccccc2c1 +541939,CC(NC(=O)CCc1ccccc1)c1ccc2ccccc2c1,304.16959,[M+H]+,20.0,test,CC(NC(=O)CCc1ccccc1)c1ccc2ccccc2c1 +541940,CC(NC(=O)CCc1ccccc1)c1ccc2ccccc2c1,304.16959,[M+H]+,60.0,test,CC(NC(=O)CCc1ccccc1)c1ccc2ccccc2c1 +541941,CC(NC(=O)CCc1ccccc1)c1ccc2ccccc2c1,304.16959,[M+H]+,15.0,test,CC(NC(=O)CCc1ccccc1)c1ccc2ccccc2c1 +541942,CC(NC(=O)CCc1ccccc1)c1ccc2ccccc2c1,304.16959,[M+H]+,20.0,test,CC(NC(=O)CCc1ccccc1)c1ccc2ccccc2c1 +541943,Cc1cc(C)c(NC(=O)Cc2cccc3ccccc23)c(C)c1,304.16959,[M+H]+,45.0,test,Cc1cc(C)c(NC(=O)Cc2cccc3ccccc23)c(C)c1 +541944,Cc1cc(C)c(NC(=O)Cc2cccc3ccccc23)c(C)c1,304.16959,[M+H]+,45.0,test,Cc1cc(C)c(NC(=O)Cc2cccc3ccccc23)c(C)c1 +541945,Cc1cc(C)c(NC(=O)Cc2cccc3ccccc23)c(C)c1,304.16959,[M+H]+,45.0,test,Cc1cc(C)c(NC(=O)Cc2cccc3ccccc23)c(C)c1 +541946,Cc1cc(C)c(NC(=O)Cc2cccc3ccccc23)c(C)c1,304.16959,[M+H]+,20.0,test,Cc1cc(C)c(NC(=O)Cc2cccc3ccccc23)c(C)c1 +541947,Cc1cc(C)c(NC(=O)Cc2cccc3ccccc23)c(C)c1,304.16959,[M+H]+,60.0,test,Cc1cc(C)c(NC(=O)Cc2cccc3ccccc23)c(C)c1 +541948,CC1(C)CCC(=O)c2c1n(Cc1ccccc1)c1ccccc21,304.16959,[M+H]+,20.0,test,CC1(C)CCC(=O)c2c1n(Cc1ccccc1)c1ccccc21 +541949,CC1(C)CCC(=O)c2c1n(Cc1ccccc1)c1ccccc21,304.16959,[M+H]+,20.0,test,CC1(C)CCC(=O)c2c1n(Cc1ccccc1)c1ccccc21 +541950,CC1(C)CCC(=O)c2c1n(Cc1ccccc1)c1ccccc21,304.16959,[M+H]+,45.0,test,CC1(C)CCC(=O)c2c1n(Cc1ccccc1)c1ccccc21 +541951,CC1(C)CCC(=O)c2c1n(Cc1ccccc1)c1ccccc21,304.16959,[M+H]+,60.0,test,CC1(C)CCC(=O)c2c1n(Cc1ccccc1)c1ccccc21 +541952,CC1(C)CCC(=O)c2c1n(Cc1ccccc1)c1ccccc21,304.16959,[M+H]+,20.0,test,CC1(C)CCC(=O)c2c1n(Cc1ccccc1)c1ccccc21 +541953,CC1(C)CCC(=O)c2c1n(Cc1ccccc1)c1ccccc21,304.16959,[M+H]+,60.0,test,CC1(C)CCC(=O)c2c1n(Cc1ccccc1)c1ccccc21 +541954,CC1(C)CCC(=O)c2c1n(Cc1ccccc1)c1ccccc21,304.16959,[M+H]+,45.0,test,CC1(C)CCC(=O)c2c1n(Cc1ccccc1)c1ccccc21 +541955,CC1(C)CCC(=O)c2c1n(Cc1ccccc1)c1ccccc21,304.16959,[M+H]+,20.0,test,CC1(C)CCC(=O)c2c1n(Cc1ccccc1)c1ccccc21 +541956,O=C(c1ccc(-c2ccccc2)cc1)N1CC2CC3CC2C1C3O,320.1645,[M+H]+,20.0,test,O=C(c1ccc(-c2ccccc2)cc1)N1CC2CC3CC2C1C3O +541957,O=C(c1ccc(-c2ccccc2)cc1)N1CC2CC3CC2C1C3O,320.1645,[M+H]+,20.0,test,O=C(c1ccc(-c2ccccc2)cc1)N1CC2CC3CC2C1C3O +541958,O=C(c1ccc(-c2ccccc2)cc1)N1CC2CC3CC2C1C3O,320.1645,[M+H]+,60.0,test,O=C(c1ccc(-c2ccccc2)cc1)N1CC2CC3CC2C1C3O +541959,O=C(c1ccc(-c2ccccc2)cc1)N1CC2CC3CC2C1C3O,320.1645,[M+H]+,30.0,test,O=C(c1ccc(-c2ccccc2)cc1)N1CC2CC3CC2C1C3O +541960,O=C(c1ccc(-c2ccccc2)cc1)N1CC2CC3CC2C1C3O,320.1645,[M+H]+,20.0,test,O=C(c1ccc(-c2ccccc2)cc1)N1CC2CC3CC2C1C3O +541961,OC1(CC#CCN2CCOCC2)c2ccccc2-c2ccccc21,302.15394,[M+H-H2O]+,20.0,test,OC1(CC#CCN2CCOCC2)c2ccccc2-c2ccccc21 +541962,OC1(CC#CCN2CCOCC2)c2ccccc2-c2ccccc21,302.15394,[M+H-H2O]+,20.0,test,OC1(CC#CCN2CCOCC2)c2ccccc2-c2ccccc21 +541963,OC1(CC#CCN2CCOCC2)c2ccccc2-c2ccccc21,302.15394,[M+H-H2O]+,60.0,test,OC1(CC#CCN2CCOCC2)c2ccccc2-c2ccccc21 +541964,OC1(CC#CCN2CCOCC2)c2ccccc2-c2ccccc21,302.15394,[M+H-H2O]+,30.0,test,OC1(CC#CCN2CCOCC2)c2ccccc2-c2ccccc21 +541965,OC1(CC#CCN2CCOCC2)c2ccccc2-c2ccccc21,302.15394,[M+H-H2O]+,20.0,test,OC1(CC#CCN2CCOCC2)c2ccccc2-c2ccccc21 +541966,OC1(CC#CCN2CCOCC2)c2ccccc2-c2ccccc21,320.1645,[M+H]+,20.0,test,OC1(CC#CCN2CCOCC2)c2ccccc2-c2ccccc21 +541967,OC1(CC#CCN2CCOCC2)c2ccccc2-c2ccccc21,320.1645,[M+H]+,20.0,test,OC1(CC#CCN2CCOCC2)c2ccccc2-c2ccccc21 +541968,OC1(CC#CCN2CCOCC2)c2ccccc2-c2ccccc21,320.1645,[M+H]+,60.0,test,OC1(CC#CCN2CCOCC2)c2ccccc2-c2ccccc21 +541969,OC1(CC#CCN2CCOCC2)c2ccccc2-c2ccccc21,320.1645,[M+H]+,30.0,test,OC1(CC#CCN2CCOCC2)c2ccccc2-c2ccccc21 +541970,OC1(CC#CCN2CCOCC2)c2ccccc2-c2ccccc21,320.1645,[M+H]+,20.0,test,OC1(CC#CCN2CCOCC2)c2ccccc2-c2ccccc21 +541971,OC1(CC#CCN2CCOCC2)c2ccccc2-c2ccccc21,320.1645,[M+H]+,60.0,test,OC1(CC#CCN2CCOCC2)c2ccccc2-c2ccccc21 +541972,OC1(CC#CCN2CCOCC2)c2ccccc2-c2ccccc21,320.1645,[M+H]+,30.0,test,OC1(CC#CCN2CCOCC2)c2ccccc2-c2ccccc21 +541973,OC1(CC#CCN2CCOCC2)c2ccccc2-c2ccccc21,320.1645,[M+H]+,20.0,test,OC1(CC#CCN2CCOCC2)c2ccccc2-c2ccccc21 +541974,Cc1cc(C)c(-c2c(O)c3cccc4c3n(c2=O)CCC4)c(C)c1,318.14995,[M-H]-,20.0,test,Cc1cc(C)c(-c2c(O)c3cccc4c3n(c2=O)CCC4)c(C)c1 +541975,Cc1cc(C)c(-c2c(O)c3cccc4c3n(c2=O)CCC4)c(C)c1,318.14995,[M-H]-,20.0,test,Cc1cc(C)c(-c2c(O)c3cccc4c3n(c2=O)CCC4)c(C)c1 +541976,Cc1cc(C)c(-c2c(O)c3cccc4c3n(c2=O)CCC4)c(C)c1,318.14995,[M-H]-,75.0,test,Cc1cc(C)c(-c2c(O)c3cccc4c3n(c2=O)CCC4)c(C)c1 +541977,Cc1cc(C)c(-c2c(O)c3cccc4c3n(c2=O)CCC4)c(C)c1,318.14995,[M-H]-,60.0,test,Cc1cc(C)c(-c2c(O)c3cccc4c3n(c2=O)CCC4)c(C)c1 +541978,CCCNC(=O)c1cccc(COc2ccc3ccccc3c2)c1,364.15543,[M+FA]-,20.0,test,CCCNC(=O)c1cccc(COc2ccc3ccccc3c2)c1 +541979,CCCNC(=O)c1cccc(COc2ccc3ccccc3c2)c1,364.15543,[M+FA]-,60.0,test,CCCNC(=O)c1cccc(COc2ccc3ccccc3c2)c1 +541980,CCCNC(=O)c1cccc(COc2ccc3ccccc3c2)c1,364.15543,[M+FA]-,15.0,test,CCCNC(=O)c1cccc(COc2ccc3ccccc3c2)c1 +541981,CCCNC(=O)c1cccc(COc2ccc3ccccc3c2)c1,364.15543,[M+FA]-,20.0,test,CCCNC(=O)c1cccc(COc2ccc3ccccc3c2)c1 +541982,COc1cccc(C2CC3C(=O)C=CC2N3Cc2ccccc2)c1,320.1645,[M+H]+,20.0,test,COc1cccc(C2CC3C(=O)C=CC2N3Cc2ccccc2)c1 +541983,COc1cccc(C2CC3C(=O)C=CC2N3Cc2ccccc2)c1,320.1645,[M+H]+,20.0,test,COc1cccc(C2CC3C(=O)C=CC2N3Cc2ccccc2)c1 +541984,COc1cccc(C2CC3C(=O)C=CC2N3Cc2ccccc2)c1,320.1645,[M+H]+,60.0,test,COc1cccc(C2CC3C(=O)C=CC2N3Cc2ccccc2)c1 +541985,COc1cccc(C2CC3C(=O)C=CC2N3Cc2ccccc2)c1,320.1645,[M+H]+,30.0,test,COc1cccc(C2CC3C(=O)C=CC2N3Cc2ccccc2)c1 +541986,COc1cccc(C2CC3C(=O)C=CC2N3Cc2ccccc2)c1,320.1645,[M+H]+,20.0,test,COc1cccc(C2CC3C(=O)C=CC2N3Cc2ccccc2)c1 +541987,COc1cccc(C2CC3C(=O)C=CC2N3Cc2ccccc2)c1,320.1645,[M+H]+,60.0,test,COc1cccc(C2CC3C(=O)C=CC2N3Cc2ccccc2)c1 +541988,COc1cccc(C2CC3C(=O)C=CC2N3Cc2ccccc2)c1,320.1645,[M+H]+,30.0,test,COc1cccc(C2CC3C(=O)C=CC2N3Cc2ccccc2)c1 +541989,COc1cccc(C2CC3C(=O)C=CC2N3Cc2ccccc2)c1,320.1645,[M+H]+,20.0,test,COc1cccc(C2CC3C(=O)C=CC2N3Cc2ccccc2)c1 +541990,COc1ccc(CCCC(=O)Nc2ccc3ccccc3c2)cc1,320.1645,[M+H]+,20.0,test,COc1ccc(CCCC(=O)Nc2ccc3ccccc3c2)cc1 +541991,COc1ccc(CCCC(=O)Nc2ccc3ccccc3c2)cc1,320.1645,[M+H]+,20.0,test,COc1ccc(CCCC(=O)Nc2ccc3ccccc3c2)cc1 +541992,COc1ccc(CCCC(=O)Nc2ccc3ccccc3c2)cc1,320.1645,[M+H]+,60.0,test,COc1ccc(CCCC(=O)Nc2ccc3ccccc3c2)cc1 +541993,COc1ccc(CCCC(=O)Nc2ccc3ccccc3c2)cc1,320.1645,[M+H]+,30.0,test,COc1ccc(CCCC(=O)Nc2ccc3ccccc3c2)cc1 +541994,COc1ccc(CCCC(=O)Nc2ccc3ccccc3c2)cc1,320.1645,[M+H]+,20.0,test,COc1ccc(CCCC(=O)Nc2ccc3ccccc3c2)cc1 +541995,COc1ccc(CCCC(=O)Nc2ccc3ccccc3c2)cc1,320.1645,[M+H]+,30.0,test,COc1ccc(CCCC(=O)Nc2ccc3ccccc3c2)cc1 +541996,COc1ccc(CCCC(=O)Nc2ccc3ccccc3c2)cc1,320.1645,[M+H]+,60.0,test,COc1ccc(CCCC(=O)Nc2ccc3ccccc3c2)cc1 +541997,COc1ccc(CCCC(=O)Nc2ccc3ccccc3c2)cc1,320.1645,[M+H]+,20.0,test,COc1ccc(CCCC(=O)Nc2ccc3ccccc3c2)cc1 +541998,Cc1ccc(OC(C)C(=O)Nc2ccc3ccccc3c2)c(C)c1,320.1645,[M+H]+,20.0,test,Cc1ccc(OC(C)C(=O)Nc2ccc3ccccc3c2)c(C)c1 +541999,Cc1ccc(OC(C)C(=O)Nc2ccc3ccccc3c2)c(C)c1,320.1645,[M+H]+,20.0,test,Cc1ccc(OC(C)C(=O)Nc2ccc3ccccc3c2)c(C)c1 +542000,Cc1ccc(OC(C)C(=O)Nc2ccc3ccccc3c2)c(C)c1,320.1645,[M+H]+,60.0,test,Cc1ccc(OC(C)C(=O)Nc2ccc3ccccc3c2)c(C)c1 +542001,Cc1ccc(OC(C)C(=O)Nc2ccc3ccccc3c2)c(C)c1,320.1645,[M+H]+,30.0,test,Cc1ccc(OC(C)C(=O)Nc2ccc3ccccc3c2)c(C)c1 +542002,Cc1ccc(OC(C)C(=O)Nc2ccc3ccccc3c2)c(C)c1,320.1645,[M+H]+,20.0,test,Cc1ccc(OC(C)C(=O)Nc2ccc3ccccc3c2)c(C)c1 +542003,CCCNC(=O)c1cccc(COc2ccc3ccccc3c2)c1,320.1645,[M+H]+,20.0,test,CCCNC(=O)c1cccc(COc2ccc3ccccc3c2)c1 +542004,CCCNC(=O)c1cccc(COc2ccc3ccccc3c2)c1,320.1645,[M+H]+,20.0,test,CCCNC(=O)c1cccc(COc2ccc3ccccc3c2)c1 +542005,CCCNC(=O)c1cccc(COc2ccc3ccccc3c2)c1,320.1645,[M+H]+,60.0,test,CCCNC(=O)c1cccc(COc2ccc3ccccc3c2)c1 +542006,CCCNC(=O)c1cccc(COc2ccc3ccccc3c2)c1,320.1645,[M+H]+,30.0,test,CCCNC(=O)c1cccc(COc2ccc3ccccc3c2)c1 +542007,CCCNC(=O)c1cccc(COc2ccc3ccccc3c2)c1,320.1645,[M+H]+,20.0,test,CCCNC(=O)c1cccc(COc2ccc3ccccc3c2)c1 +542008,CCCNC(=O)c1cccc(COc2ccc3ccccc3c2)c1,320.1645,[M+H]+,20.0,test,CCCNC(=O)c1cccc(COc2ccc3ccccc3c2)c1 +542009,CCCNC(=O)c1cccc(COc2ccc3ccccc3c2)c1,320.1645,[M+H]+,30.0,test,CCCNC(=O)c1cccc(COc2ccc3ccccc3c2)c1 +542010,CCCNC(=O)c1cccc(COc2ccc3ccccc3c2)c1,320.1645,[M+H]+,60.0,test,CCCNC(=O)c1cccc(COc2ccc3ccccc3c2)c1 +542011,COc1ccc(CC(=O)NC(C)c2ccc3ccccc3c2)cc1,320.1645,[M+H]+,20.0,test,COc1ccc(CC(=O)NC(C)c2ccc3ccccc3c2)cc1 +542012,COc1ccc(CC(=O)NC(C)c2ccc3ccccc3c2)cc1,320.1645,[M+H]+,20.0,test,COc1ccc(CC(=O)NC(C)c2ccc3ccccc3c2)cc1 +542013,COc1ccc(CC(=O)NC(C)c2ccc3ccccc3c2)cc1,320.1645,[M+H]+,60.0,test,COc1ccc(CC(=O)NC(C)c2ccc3ccccc3c2)cc1 +542014,COc1ccc(CC(=O)NC(C)c2ccc3ccccc3c2)cc1,320.1645,[M+H]+,15.0,test,COc1ccc(CC(=O)NC(C)c2ccc3ccccc3c2)cc1 +542015,COc1ccc(CC(=O)NC(C)c2ccc3ccccc3c2)cc1,320.1645,[M+H]+,20.0,test,COc1ccc(CC(=O)NC(C)c2ccc3ccccc3c2)cc1 +542016,COc1ccc(CC(=O)NC(C)c2ccc3ccccc3c2)cc1,320.1645,[M+H]+,60.0,test,COc1ccc(CC(=O)NC(C)c2ccc3ccccc3c2)cc1 +542017,COc1ccc(CC(=O)NC(C)c2ccc3ccccc3c2)cc1,320.1645,[M+H]+,15.0,test,COc1ccc(CC(=O)NC(C)c2ccc3ccccc3c2)cc1 +542018,COc1ccc(CC(=O)NC(C)c2ccc3ccccc3c2)cc1,320.1645,[M+H]+,20.0,test,COc1ccc(CC(=O)NC(C)c2ccc3ccccc3c2)cc1 +542019,OC1(CC#CCN2CCOCC2)c2ccccc2-c2ccccc21,320.1645,[M+H]+,20.0,test,OC1(CC#CCN2CCOCC2)c2ccccc2-c2ccccc21 +542020,OC1(CC#CCN2CCOCC2)c2ccccc2-c2ccccc21,320.1645,[M+H]+,20.0,test,OC1(CC#CCN2CCOCC2)c2ccccc2-c2ccccc21 +542021,OC1(CC#CCN2CCOCC2)c2ccccc2-c2ccccc21,320.1645,[M+H]+,60.0,test,OC1(CC#CCN2CCOCC2)c2ccccc2-c2ccccc21 +542022,OC1(CC#CCN2CCOCC2)c2ccccc2-c2ccccc21,320.1645,[M+H]+,30.0,test,OC1(CC#CCN2CCOCC2)c2ccccc2-c2ccccc21 +542023,OC1(CC#CCN2CCOCC2)c2ccccc2-c2ccccc21,320.1645,[M+H]+,20.0,test,OC1(CC#CCN2CCOCC2)c2ccccc2-c2ccccc21 +542024,OC1(CC#CCN2CCOCC2)c2ccccc2-c2ccccc21,320.1645,[M+H]+,20.0,test,OC1(CC#CCN2CCOCC2)c2ccccc2-c2ccccc21 +542025,OC1(CC#CCN2CCOCC2)c2ccccc2-c2ccccc21,320.1645,[M+H]+,30.0,test,OC1(CC#CCN2CCOCC2)c2ccccc2-c2ccccc21 +542026,OC1(CC#CCN2CCOCC2)c2ccccc2-c2ccccc21,320.1645,[M+H]+,60.0,test,OC1(CC#CCN2CCOCC2)c2ccccc2-c2ccccc21 +542027,Cc1cc(C)c(-c2c(O)c3cccc4c3n(c2=O)CCC4)c(C)c1,320.1645,[M+H]+,20.0,test,Cc1cc(C)c(-c2c(O)c3cccc4c3n(c2=O)CCC4)c(C)c1 +542028,Cc1cc(C)c(-c2c(O)c3cccc4c3n(c2=O)CCC4)c(C)c1,320.1645,[M+H]+,20.0,test,Cc1cc(C)c(-c2c(O)c3cccc4c3n(c2=O)CCC4)c(C)c1 +542029,Cc1cc(C)c(-c2c(O)c3cccc4c3n(c2=O)CCC4)c(C)c1,320.1645,[M+H]+,75.0,test,Cc1cc(C)c(-c2c(O)c3cccc4c3n(c2=O)CCC4)c(C)c1 +542030,Cc1cc(C)c(-c2c(O)c3cccc4c3n(c2=O)CCC4)c(C)c1,320.1645,[M+H]+,60.0,test,Cc1cc(C)c(-c2c(O)c3cccc4c3n(c2=O)CCC4)c(C)c1 +542031,Cc1cc(C)c(-c2c(O)c3cccc4c3n(c2=O)CCC4)c(C)c1,320.1645,[M+H]+,20.0,test,Cc1cc(C)c(-c2c(O)c3cccc4c3n(c2=O)CCC4)c(C)c1 +542032,Cc1cc(C)c(-c2c(O)c3cccc4c3n(c2=O)CCC4)c(C)c1,320.1645,[M+H]+,60.0,test,Cc1cc(C)c(-c2c(O)c3cccc4c3n(c2=O)CCC4)c(C)c1 +542033,Cc1cc(C)c(-c2c(O)c3cccc4c3n(c2=O)CCC4)c(C)c1,320.1645,[M+H]+,75.0,test,Cc1cc(C)c(-c2c(O)c3cccc4c3n(c2=O)CCC4)c(C)c1 +542034,O=C(NCC1(c2ccccc2)CCCC1)c1cc2ccccc2o1,320.1645,[M+H]+,20.0,test,O=C(NCC1(c2ccccc2)CCCC1)c1cc2ccccc2o1 +542035,O=C(NCC1(c2ccccc2)CCCC1)c1cc2ccccc2o1,320.1645,[M+H]+,20.0,test,O=C(NCC1(c2ccccc2)CCCC1)c1cc2ccccc2o1 +542036,O=C(NCC1(c2ccccc2)CCCC1)c1cc2ccccc2o1,320.1645,[M+H]+,60.0,test,O=C(NCC1(c2ccccc2)CCCC1)c1cc2ccccc2o1 +542037,O=C(NCC1(c2ccccc2)CCCC1)c1cc2ccccc2o1,320.1645,[M+H]+,30.0,test,O=C(NCC1(c2ccccc2)CCCC1)c1cc2ccccc2o1 +542038,O=C(NCC1(c2ccccc2)CCCC1)c1cc2ccccc2o1,320.1645,[M+H]+,20.0,test,O=C(NCC1(c2ccccc2)CCCC1)c1cc2ccccc2o1 +542039,O=C(NCC1(c2ccccc2)CCCC1)c1cc2ccccc2o1,320.1645,[M+H]+,60.0,test,O=C(NCC1(c2ccccc2)CCCC1)c1cc2ccccc2o1 +542040,O=C(NCC1(c2ccccc2)CCCC1)c1cc2ccccc2o1,320.1645,[M+H]+,30.0,test,O=C(NCC1(c2ccccc2)CCCC1)c1cc2ccccc2o1 +542041,O=C(NCC1(c2ccccc2)CCCC1)c1cc2ccccc2o1,320.1645,[M+H]+,20.0,test,O=C(NCC1(c2ccccc2)CCCC1)c1cc2ccccc2o1 +542042,COc1cccc(CNc2ccc3c4c(cccc24)CC3)c1OC,320.1645,[M+H]+,20.0,test,COc1cccc(CNc2ccc3c4c(cccc24)CC3)c1OC +542043,COc1cccc(CNc2ccc3c4c(cccc24)CC3)c1OC,320.1645,[M+H]+,20.0,test,COc1cccc(CNc2ccc3c4c(cccc24)CC3)c1OC +542044,COc1cccc(CNc2ccc3c4c(cccc24)CC3)c1OC,320.1645,[M+H]+,30.0,test,COc1cccc(CNc2ccc3c4c(cccc24)CC3)c1OC +542045,COc1cccc(CNc2ccc3c4c(cccc24)CC3)c1OC,320.1645,[M+H]+,60.0,test,COc1cccc(CNc2ccc3c4c(cccc24)CC3)c1OC +542046,COc1cccc(CNc2ccc3c4c(cccc24)CC3)c1OC,320.1645,[M+H]+,15.0,test,COc1cccc(CNc2ccc3c4c(cccc24)CC3)c1OC +542047,COc1cccc(CNc2ccc3c4c(cccc24)CC3)c1OC,320.1645,[M+H]+,20.0,test,COc1cccc(CNc2ccc3c4c(cccc24)CC3)c1OC +542048,COc1cccc(CNc2ccc3c4c(cccc24)CC3)c1OC,320.1645,[M+H]+,60.0,test,COc1cccc(CNc2ccc3c4c(cccc24)CC3)c1OC +542049,COc1cccc(CNc2ccc3c4c(cccc24)CC3)c1OC,320.1645,[M+H]+,20.0,test,COc1cccc(CNc2ccc3c4c(cccc24)CC3)c1OC +542050,Cc1ccc(OCCNC(=O)c2cccc3ccccc23)cc1C,320.1645,[M+H]+,20.0,test,Cc1ccc(OCCNC(=O)c2cccc3ccccc23)cc1C +542051,Cc1ccc(OCCNC(=O)c2cccc3ccccc23)cc1C,320.1645,[M+H]+,20.0,test,Cc1ccc(OCCNC(=O)c2cccc3ccccc23)cc1C +542052,Cc1ccc(OCCNC(=O)c2cccc3ccccc23)cc1C,320.1645,[M+H]+,60.0,test,Cc1ccc(OCCNC(=O)c2cccc3ccccc23)cc1C +542053,Cc1ccc(OCCNC(=O)c2cccc3ccccc23)cc1C,320.1645,[M+H]+,15.0,test,Cc1ccc(OCCNC(=O)c2cccc3ccccc23)cc1C +542054,Cc1ccc(OCCNC(=O)c2cccc3ccccc23)cc1C,320.1645,[M+H]+,20.0,test,Cc1ccc(OCCNC(=O)c2cccc3ccccc23)cc1C +542055,Cc1ccc(OCCNC(=O)c2cccc3ccccc23)cc1C,320.1645,[M+H]+,15.0,test,Cc1ccc(OCCNC(=O)c2cccc3ccccc23)cc1C +542056,Cc1ccc(OCCNC(=O)c2cccc3ccccc23)cc1C,320.1645,[M+H]+,60.0,test,Cc1ccc(OCCNC(=O)c2cccc3ccccc23)cc1C +542057,Cc1ccc(OCCNC(=O)c2cccc3ccccc23)cc1C,320.1645,[M+H]+,20.0,test,Cc1ccc(OCCNC(=O)c2cccc3ccccc23)cc1C +542058,Cc1nc2c(o1)c1c3c(ccc1c1occ(C)c21)C(C)(C)CCC3,320.1645,[M+H]+,20.0,test,Cc1nc2c(o1)c1c3c(ccc1c1occ(C)c21)C(C)(C)CCC3 +542059,Cc1nc2c(o1)c1c3c(ccc1c1occ(C)c21)C(C)(C)CCC3,320.1645,[M+H]+,20.0,test,Cc1nc2c(o1)c1c3c(ccc1c1occ(C)c21)C(C)(C)CCC3 +542060,Cc1nc2c(o1)c1c3c(ccc1c1occ(C)c21)C(C)(C)CCC3,320.1645,[M+H]+,60.0,test,Cc1nc2c(o1)c1c3c(ccc1c1occ(C)c21)C(C)(C)CCC3 +542061,Cc1nc2c(o1)c1c3c(ccc1c1occ(C)c21)C(C)(C)CCC3,320.1645,[M+H]+,20.0,test,Cc1nc2c(o1)c1c3c(ccc1c1occ(C)c21)C(C)(C)CCC3 +542062,Cc1nc2c(o1)c1c3c(ccc1c1occ(C)c21)C(C)(C)CCC3,320.1645,[M+H]+,60.0,test,Cc1nc2c(o1)c1c3c(ccc1c1occ(C)c21)C(C)(C)CCC3 +542063,CCOC(=O)C1=C(CC)NC2=C(C(=O)CCC2)C1c1cc2c(cc1Br)OCO2,446.06086,[M-H]-,20.0,test,CCOC(=O)C1=C(CC)NC2=C(C(=O)CCC2)C1c1cc2c(cc1Br)OCO2 +542064,CCOC(=O)C1=C(CC)NC2=C(C(=O)CCC2)C1c1cc2c(cc1Br)OCO2,446.06086,[M-H]-,20.0,test,CCOC(=O)C1=C(CC)NC2=C(C(=O)CCC2)C1c1cc2c(cc1Br)OCO2 +542065,CCOC(=O)C1=C(CC)NC2=C(C(=O)CCC2)C1c1cc2c(cc1Br)OCO2,446.06086,[M-H]-,60.0,test,CCOC(=O)C1=C(CC)NC2=C(C(=O)CCC2)C1c1cc2c(cc1Br)OCO2 +542066,CCOC(=O)C1=C(CC)NC2=C(C(=O)CCC2)C1c1cc2c(cc1Br)OCO2,446.06086,[M-H]-,30.0,test,CCOC(=O)C1=C(CC)NC2=C(C(=O)CCC2)C1c1cc2c(cc1Br)OCO2 +542067,CCOC(=O)C1=C(CC)NC2=C(C(=O)CCC2)C1c1cc2c(cc1Br)OCO2,446.06086,[M-H]-,20.0,test,CCOC(=O)C1=C(CC)NC2=C(C(=O)CCC2)C1c1cc2c(cc1Br)OCO2 +542068,CCOC(=O)C1=C(CC)NC2=C(C(=O)CCC2)C1c1cc2c(cc1Br)OCO2,446.06086,[M-H]-,30.0,test,CCOC(=O)C1=C(CC)NC2=C(C(=O)CCC2)C1c1cc2c(cc1Br)OCO2 +542069,CCOC(=O)C1=C(CC)NC2=C(C(=O)CCC2)C1c1cc2c(cc1Br)OCO2,446.06086,[M-H]-,60.0,test,CCOC(=O)C1=C(CC)NC2=C(C(=O)CCC2)C1c1cc2c(cc1Br)OCO2 +542070,CCOC(=O)C1=C(CC)NC2=C(C(=O)CCC2)C1c1cc2c(cc1Br)OCO2,446.06086,[M-H]-,20.0,test,CCOC(=O)C1=C(CC)NC2=C(C(=O)CCC2)C1c1cc2c(cc1Br)OCO2 +542071,CCOC(=O)C1=C(CC)NC2=C(C(=O)CCC2)C1c1cc2c(cc1Br)OCO2,448.07541,[M+H]+,20.0,test,CCOC(=O)C1=C(CC)NC2=C(C(=O)CCC2)C1c1cc2c(cc1Br)OCO2 +542072,CCOC(=O)C1=C(CC)NC2=C(C(=O)CCC2)C1c1cc2c(cc1Br)OCO2,448.07541,[M+H]+,20.0,test,CCOC(=O)C1=C(CC)NC2=C(C(=O)CCC2)C1c1cc2c(cc1Br)OCO2 +542073,CCOC(=O)C1=C(CC)NC2=C(C(=O)CCC2)C1c1cc2c(cc1Br)OCO2,448.07541,[M+H]+,60.0,test,CCOC(=O)C1=C(CC)NC2=C(C(=O)CCC2)C1c1cc2c(cc1Br)OCO2 +542074,CCOC(=O)C1=C(CC)NC2=C(C(=O)CCC2)C1c1cc2c(cc1Br)OCO2,448.07541,[M+H]+,15.0,test,CCOC(=O)C1=C(CC)NC2=C(C(=O)CCC2)C1c1cc2c(cc1Br)OCO2 +542075,CCOC(=O)C1=C(CC)NC2=C(C(=O)CCC2)C1c1cc2c(cc1Br)OCO2,448.07541,[M+H]+,20.0,test,CCOC(=O)C1=C(CC)NC2=C(C(=O)CCC2)C1c1cc2c(cc1Br)OCO2 +542076,COCCn1c(CCc2ccccc2)nnc1SCC(=O)c1ccc(Cl)cc1,416.1194,[M+H]+,20.0,test,COCCn1c(CCc2ccccc2)nnc1SCC(=O)c1ccc(Cl)cc1 +542077,COCCn1c(CCc2ccccc2)nnc1SCC(=O)c1ccc(Cl)cc1,416.1194,[M+H]+,20.0,test,COCCn1c(CCc2ccccc2)nnc1SCC(=O)c1ccc(Cl)cc1 +542078,COCCn1c(CCc2ccccc2)nnc1SCC(=O)c1ccc(Cl)cc1,416.1194,[M+H]+,45.0,test,COCCn1c(CCc2ccccc2)nnc1SCC(=O)c1ccc(Cl)cc1 +542079,COCCn1c(CCc2ccccc2)nnc1SCC(=O)c1ccc(Cl)cc1,416.1194,[M+H]+,60.0,test,COCCn1c(CCc2ccccc2)nnc1SCC(=O)c1ccc(Cl)cc1 +542080,COCCn1c(CCc2ccccc2)nnc1SCC(=O)c1ccc(Cl)cc1,416.1194,[M+H]+,20.0,test,COCCn1c(CCc2ccccc2)nnc1SCC(=O)c1ccc(Cl)cc1 +542081,O=C(NCCS(=O)(=O)N1CCN(c2ccccc2F)CC1)c1cc2ccccc2o1,430.12423,[M-H]-,20.0,test,O=C(NCCS(=O)(=O)N1CCN(c2ccccc2F)CC1)c1cc2ccccc2o1 +542082,O=C(NCCS(=O)(=O)N1CCN(c2ccccc2F)CC1)c1cc2ccccc2o1,430.12423,[M-H]-,20.0,test,O=C(NCCS(=O)(=O)N1CCN(c2ccccc2F)CC1)c1cc2ccccc2o1 +542083,O=C(NCCS(=O)(=O)N1CCN(c2ccccc2F)CC1)c1cc2ccccc2o1,430.12423,[M-H]-,60.0,test,O=C(NCCS(=O)(=O)N1CCN(c2ccccc2F)CC1)c1cc2ccccc2o1 +542084,O=C(NCCS(=O)(=O)N1CCN(c2ccccc2F)CC1)c1cc2ccccc2o1,430.12423,[M-H]-,30.0,test,O=C(NCCS(=O)(=O)N1CCN(c2ccccc2F)CC1)c1cc2ccccc2o1 +542085,O=C(NCCS(=O)(=O)N1CCN(c2ccccc2F)CC1)c1cc2ccccc2o1,430.12423,[M-H]-,20.0,test,O=C(NCCS(=O)(=O)N1CCN(c2ccccc2F)CC1)c1cc2ccccc2o1 +542086,O=C(NCCS(=O)(=O)N1CCN(c2ccccc2F)CC1)c1cc2ccccc2o1,430.12423,[M-H]-,30.0,test,O=C(NCCS(=O)(=O)N1CCN(c2ccccc2F)CC1)c1cc2ccccc2o1 +542087,O=C(NCCS(=O)(=O)N1CCN(c2ccccc2F)CC1)c1cc2ccccc2o1,430.12423,[M-H]-,20.0,test,O=C(NCCS(=O)(=O)N1CCN(c2ccccc2F)CC1)c1cc2ccccc2o1 +542088,O=C(NCCS(=O)(=O)N1CCN(c2ccccc2F)CC1)c1cc2ccccc2o1,430.12423,[M-H]-,60.0,test,O=C(NCCS(=O)(=O)N1CCN(c2ccccc2F)CC1)c1cc2ccccc2o1 +542089,O=C(NCCS(=O)(=O)N1CCN(c2ccccc2F)CC1)c1cc2ccccc2o1,476.12971,[M+FA]-,20.0,test,O=C(NCCS(=O)(=O)N1CCN(c2ccccc2F)CC1)c1cc2ccccc2o1 +542090,O=C(NCCS(=O)(=O)N1CCN(c2ccccc2F)CC1)c1cc2ccccc2o1,476.12971,[M+FA]-,20.0,test,O=C(NCCS(=O)(=O)N1CCN(c2ccccc2F)CC1)c1cc2ccccc2o1 +542091,O=C(NCCS(=O)(=O)N1CCN(c2ccccc2F)CC1)c1cc2ccccc2o1,476.12971,[M+FA]-,60.0,test,O=C(NCCS(=O)(=O)N1CCN(c2ccccc2F)CC1)c1cc2ccccc2o1 +542092,O=C(NCCS(=O)(=O)N1CCN(c2ccccc2F)CC1)c1cc2ccccc2o1,476.12971,[M+FA]-,15.0,test,O=C(NCCS(=O)(=O)N1CCN(c2ccccc2F)CC1)c1cc2ccccc2o1 +542093,O=C(NCCS(=O)(=O)N1CCN(c2ccccc2F)CC1)c1cc2ccccc2o1,476.12971,[M+FA]-,20.0,test,O=C(NCCS(=O)(=O)N1CCN(c2ccccc2F)CC1)c1cc2ccccc2o1 +542094,O=C(NCCS(=O)(=O)N1CCN(c2ccccc2F)CC1)c1cc2ccccc2o1,476.12971,[M+FA]-,60.0,test,O=C(NCCS(=O)(=O)N1CCN(c2ccccc2F)CC1)c1cc2ccccc2o1 +542095,O=C(NCCS(=O)(=O)N1CCN(c2ccccc2F)CC1)c1cc2ccccc2o1,476.12971,[M+FA]-,20.0,test,O=C(NCCS(=O)(=O)N1CCN(c2ccccc2F)CC1)c1cc2ccccc2o1 +542096,O=C(NCCS(=O)(=O)N1CCN(c2ccccc2F)CC1)c1cc2ccccc2o1,476.12971,[M+FA]-,15.0,test,O=C(NCCS(=O)(=O)N1CCN(c2ccccc2F)CC1)c1cc2ccccc2o1 +542097,CCn1c(SCC(=O)c2ccc(F)cc2)nnc1-c1cc(OC)c(OC)c(OC)c1,432.13878,[M+H]+,20.0,test,CCn1c(SCC(=O)c2ccc(F)cc2)nnc1-c1cc(OC)c(OC)c(OC)c1 +542098,CCn1c(SCC(=O)c2ccc(F)cc2)nnc1-c1cc(OC)c(OC)c(OC)c1,432.13878,[M+H]+,20.0,test,CCn1c(SCC(=O)c2ccc(F)cc2)nnc1-c1cc(OC)c(OC)c(OC)c1 +542099,CCn1c(SCC(=O)c2ccc(F)cc2)nnc1-c1cc(OC)c(OC)c(OC)c1,432.13878,[M+H]+,45.0,test,CCn1c(SCC(=O)c2ccc(F)cc2)nnc1-c1cc(OC)c(OC)c(OC)c1 +542100,CCn1c(SCC(=O)c2ccc(F)cc2)nnc1-c1cc(OC)c(OC)c(OC)c1,432.13878,[M+H]+,60.0,test,CCn1c(SCC(=O)c2ccc(F)cc2)nnc1-c1cc(OC)c(OC)c(OC)c1 +542101,CCn1c(SCC(=O)c2ccc(F)cc2)nnc1-c1cc(OC)c(OC)c(OC)c1,432.13878,[M+H]+,20.0,test,CCn1c(SCC(=O)c2ccc(F)cc2)nnc1-c1cc(OC)c(OC)c(OC)c1 +542102,CCn1c(SCC(=O)c2ccc(F)cc2)nnc1-c1cc(OC)c(OC)c(OC)c1,432.13878,[M+H]+,60.0,test,CCn1c(SCC(=O)c2ccc(F)cc2)nnc1-c1cc(OC)c(OC)c(OC)c1 +542103,CCn1c(SCC(=O)c2ccc(F)cc2)nnc1-c1cc(OC)c(OC)c(OC)c1,432.13878,[M+H]+,45.0,test,CCn1c(SCC(=O)c2ccc(F)cc2)nnc1-c1cc(OC)c(OC)c(OC)c1 +542104,CCn1c(SCC(=O)c2ccc(F)cc2)nnc1-c1cc(OC)c(OC)c(OC)c1,432.13878,[M+H]+,20.0,test,CCn1c(SCC(=O)c2ccc(F)cc2)nnc1-c1cc(OC)c(OC)c(OC)c1 +542105,O=C(NCCS(=O)(=O)N1CCN(c2ccccc2F)CC1)c1cc2ccccc2o1,432.13878,[M+H]+,20.0,test,O=C(NCCS(=O)(=O)N1CCN(c2ccccc2F)CC1)c1cc2ccccc2o1 +542106,O=C(NCCS(=O)(=O)N1CCN(c2ccccc2F)CC1)c1cc2ccccc2o1,432.13878,[M+H]+,20.0,test,O=C(NCCS(=O)(=O)N1CCN(c2ccccc2F)CC1)c1cc2ccccc2o1 +542107,O=C(NCCS(=O)(=O)N1CCN(c2ccccc2F)CC1)c1cc2ccccc2o1,432.13878,[M+H]+,60.0,test,O=C(NCCS(=O)(=O)N1CCN(c2ccccc2F)CC1)c1cc2ccccc2o1 +542108,O=C(NCCS(=O)(=O)N1CCN(c2ccccc2F)CC1)c1cc2ccccc2o1,432.13878,[M+H]+,15.0,test,O=C(NCCS(=O)(=O)N1CCN(c2ccccc2F)CC1)c1cc2ccccc2o1 +542109,O=C(NCCS(=O)(=O)N1CCN(c2ccccc2F)CC1)c1cc2ccccc2o1,432.13878,[M+H]+,20.0,test,O=C(NCCS(=O)(=O)N1CCN(c2ccccc2F)CC1)c1cc2ccccc2o1 +542110,O=C(NCCS(=O)(=O)N1CCN(c2ccccc2F)CC1)c1cc2ccccc2o1,432.13878,[M+H]+,60.0,test,O=C(NCCS(=O)(=O)N1CCN(c2ccccc2F)CC1)c1cc2ccccc2o1 +542111,O=C(NCCS(=O)(=O)N1CCN(c2ccccc2F)CC1)c1cc2ccccc2o1,432.13878,[M+H]+,20.0,test,O=C(NCCS(=O)(=O)N1CCN(c2ccccc2F)CC1)c1cc2ccccc2o1 +542112,O=C(NCCS(=O)(=O)N1CCN(c2ccccc2F)CC1)c1cc2ccccc2o1,432.13878,[M+H]+,15.0,test,O=C(NCCS(=O)(=O)N1CCN(c2ccccc2F)CC1)c1cc2ccccc2o1 +542113,Cc1cc(C)nc(N2CC3CN(C(=O)c4c(-n5nccn5)cccc4F)CC3C2)n1,408.19426,[M+H]+,20.0,test,Cc1cc(C)nc(N2CC3CN(C(=O)c4c(F)cccc4-n4nccn4)CC3C2)n1 +542114,Cc1cc(C)nc(N2CC3CN(C(=O)c4c(-n5nccn5)cccc4F)CC3C2)n1,408.19426,[M+H]+,20.0,test,Cc1cc(C)nc(N2CC3CN(C(=O)c4c(F)cccc4-n4nccn4)CC3C2)n1 +542115,Cc1cc(C)nc(N2CC3CN(C(=O)c4c(-n5nccn5)cccc4F)CC3C2)n1,408.19426,[M+H]+,60.0,test,Cc1cc(C)nc(N2CC3CN(C(=O)c4c(F)cccc4-n4nccn4)CC3C2)n1 +542116,Cc1cc(C)nc(N2CC3CN(C(=O)c4c(-n5nccn5)cccc4F)CC3C2)n1,408.19426,[M+H]+,20.0,test,Cc1cc(C)nc(N2CC3CN(C(=O)c4c(F)cccc4-n4nccn4)CC3C2)n1 +542117,Cc1cc(C)nc(N2CC3CN(C(=O)c4c(-n5nccn5)cccc4F)CC3C2)n1,408.19426,[M+H]+,45.0,test,Cc1cc(C)nc(N2CC3CN(C(=O)c4c(F)cccc4-n4nccn4)CC3C2)n1 +542118,Cc1cc(C)nc(N2CC3CN(C(=O)c4c(-n5nccn5)cccc4F)CC3C2)n1,408.19426,[M+H]+,60.0,test,Cc1cc(C)nc(N2CC3CN(C(=O)c4c(F)cccc4-n4nccn4)CC3C2)n1 +542119,Cc1cc(C)nc(N2CC3CN(C(=O)c4c(-n5nccn5)cccc4F)CC3C2)n1,408.19426,[M+H]+,20.0,test,Cc1cc(C)nc(N2CC3CN(C(=O)c4c(F)cccc4-n4nccn4)CC3C2)n1 +542120,Cc1cc(C)nc(N2CC3CN(C(=O)c4c(-n5nccn5)cccc4F)CC3C2)n1,408.19426,[M+H]+,45.0,test,Cc1cc(C)nc(N2CC3CN(C(=O)c4c(F)cccc4-n4nccn4)CC3C2)n1 +542121,Cc1cc(C)nc(N2CC3CN(C(=O)c4c(-n5nccn5)cccc4F)CC3C2)n1,408.19426,[M+H]+,20.0,test,Cc1cc(C)nc(N2CC3CN(C(=O)c4c(F)cccc4-n4nccn4)CC3C2)n1 +542122,Cc1cc(C)nc(N2CC3CN(C(=O)c4c(-n5nccn5)cccc4F)CC3C2)n1,408.19426,[M+H]+,20.0,test,Cc1cc(C)nc(N2CC3CN(C(=O)c4c(F)cccc4-n4nccn4)CC3C2)n1 +542123,Cc1cc(C)nc(N2CC3CN(C(=O)c4c(-n5nccn5)cccc4F)CC3C2)n1,408.19426,[M+H]+,60.0,test,Cc1cc(C)nc(N2CC3CN(C(=O)c4c(F)cccc4-n4nccn4)CC3C2)n1 +542124,Cc1cc(C)nc(N2CC3CN(C(=O)c4c(-n5nccn5)cccc4F)CC3C2)n1,408.19426,[M+H]+,20.0,test,Cc1cc(C)nc(N2CC3CN(C(=O)c4c(F)cccc4-n4nccn4)CC3C2)n1 +542125,Cc1cc(C)nc(N2CC3CN(C(=O)c4c(-n5nccn5)cccc4F)CC3C2)n1,408.19426,[M+H]+,45.0,test,Cc1cc(C)nc(N2CC3CN(C(=O)c4c(F)cccc4-n4nccn4)CC3C2)n1 +542126,Cc1cc(C)nc(N2CC3CN(C(=O)c4c(-n5nccn5)cccc4F)CC3C2)n1,408.19426,[M+H]+,60.0,test,Cc1cc(C)nc(N2CC3CN(C(=O)c4c(F)cccc4-n4nccn4)CC3C2)n1 +542127,Cc1cc(C)nc(N2CC3CN(C(=O)c4c(-n5nccn5)cccc4F)CC3C2)n1,408.19426,[M+H]+,20.0,test,Cc1cc(C)nc(N2CC3CN(C(=O)c4c(F)cccc4-n4nccn4)CC3C2)n1 +542128,Cc1c(C(=O)N2CCOCC2)cccc1NC(=O)c1cc2c(cc1)OCC2,365.15068,[M-H]-,20.0,test,Cc1c(NC(=O)c2ccc3c(c2)CCO3)cccc1C(=O)N1CCOCC1 +542129,Cc1c(C(=O)N2CCOCC2)cccc1NC(=O)c1cc2c(cc1)OCC2,365.15068,[M-H]-,20.0,test,Cc1c(NC(=O)c2ccc3c(c2)CCO3)cccc1C(=O)N1CCOCC1 +542130,Cc1c(C(=O)N2CCOCC2)cccc1NC(=O)c1cc2c(cc1)OCC2,365.15068,[M-H]-,60.0,test,Cc1c(NC(=O)c2ccc3c(c2)CCO3)cccc1C(=O)N1CCOCC1 +542131,Cc1c(C(=O)N2CCOCC2)cccc1NC(=O)c1cc2c(cc1)OCC2,365.15068,[M-H]-,20.0,test,Cc1c(NC(=O)c2ccc3c(c2)CCO3)cccc1C(=O)N1CCOCC1 +542132,Cc1c(C(=O)N2CCOCC2)cccc1NC(=O)c1cc2c(cc1)OCC2,365.15068,[M-H]-,45.0,test,Cc1c(NC(=O)c2ccc3c(c2)CCO3)cccc1C(=O)N1CCOCC1 +542133,Cc1c(C(=O)N2CCOCC2)cccc1NC(=O)c1cc2c(cc1)OCC2,367.16523,[M+H]+,20.0,test,Cc1c(NC(=O)c2ccc3c(c2)CCO3)cccc1C(=O)N1CCOCC1 +542134,Cc1c(C(=O)N2CCOCC2)cccc1NC(=O)c1cc2c(cc1)OCC2,367.16523,[M+H]+,20.0,test,Cc1c(NC(=O)c2ccc3c(c2)CCO3)cccc1C(=O)N1CCOCC1 +542135,Cc1c(C(=O)N2CCOCC2)cccc1NC(=O)c1cc2c(cc1)OCC2,367.16523,[M+H]+,60.0,test,Cc1c(NC(=O)c2ccc3c(c2)CCO3)cccc1C(=O)N1CCOCC1 +542136,Cc1c(C(=O)N2CCOCC2)cccc1NC(=O)c1cc2c(cc1)OCC2,367.16523,[M+H]+,15.0,test,Cc1c(NC(=O)c2ccc3c(c2)CCO3)cccc1C(=O)N1CCOCC1 +542137,Cc1c(C(=O)N2CCOCC2)cccc1NC(=O)c1cc2c(cc1)OCC2,367.16523,[M+H]+,20.0,test,Cc1c(NC(=O)c2ccc3c(c2)CCO3)cccc1C(=O)N1CCOCC1 +542138,CCOc1cc2c(cc1)oc(C)c2C(=O)Nc1ccc(N(C)C(C)=O)cc1,365.15068,[M-H]-,20.0,test,CCOc1ccc2oc(C)c(C(=O)Nc3ccc(N(C)C(C)=O)cc3)c2c1 +542139,CCOc1cc2c(cc1)oc(C)c2C(=O)Nc1ccc(N(C)C(C)=O)cc1,365.15068,[M-H]-,20.0,test,CCOc1ccc2oc(C)c(C(=O)Nc3ccc(N(C)C(C)=O)cc3)c2c1 +542140,CCOc1cc2c(cc1)oc(C)c2C(=O)Nc1ccc(N(C)C(C)=O)cc1,365.15068,[M-H]-,60.0,test,CCOc1ccc2oc(C)c(C(=O)Nc3ccc(N(C)C(C)=O)cc3)c2c1 +542141,CCOc1cc2c(cc1)oc(C)c2C(=O)Nc1ccc(N(C)C(C)=O)cc1,365.15068,[M-H]-,20.0,test,CCOc1ccc2oc(C)c(C(=O)Nc3ccc(N(C)C(C)=O)cc3)c2c1 +542142,CCOc1cc2c(cc1)oc(C)c2C(=O)Nc1ccc(N(C)C(C)=O)cc1,365.15068,[M-H]-,45.0,test,CCOc1ccc2oc(C)c(C(=O)Nc3ccc(N(C)C(C)=O)cc3)c2c1 +542143,CCOc1cc2c(cc1)oc(C)c2C(=O)Nc1ccc(N(C)C(C)=O)cc1,367.16523,[M+H]+,20.0,test,CCOc1ccc2oc(C)c(C(=O)Nc3ccc(N(C)C(C)=O)cc3)c2c1 +542144,CCOc1cc2c(cc1)oc(C)c2C(=O)Nc1ccc(N(C)C(C)=O)cc1,367.16523,[M+H]+,20.0,test,CCOc1ccc2oc(C)c(C(=O)Nc3ccc(N(C)C(C)=O)cc3)c2c1 +542145,CCOc1cc2c(cc1)oc(C)c2C(=O)Nc1ccc(N(C)C(C)=O)cc1,367.16523,[M+H]+,60.0,test,CCOc1ccc2oc(C)c(C(=O)Nc3ccc(N(C)C(C)=O)cc3)c2c1 +542146,CCOc1cc2c(cc1)oc(C)c2C(=O)Nc1ccc(N(C)C(C)=O)cc1,367.16523,[M+H]+,30.0,test,CCOc1ccc2oc(C)c(C(=O)Nc3ccc(N(C)C(C)=O)cc3)c2c1 +542147,CCOc1cc2c(cc1)oc(C)c2C(=O)Nc1ccc(N(C)C(C)=O)cc1,367.16523,[M+H]+,20.0,test,CCOc1ccc2oc(C)c(C(=O)Nc3ccc(N(C)C(C)=O)cc3)c2c1 +542148,CCOc1cc2c(cc1)oc(C)c2C(=O)Nc1ccc(N(C)C(C)=O)cc1,384.19178,[M+NH4]+,20.0,test,CCOc1ccc2oc(C)c(C(=O)Nc3ccc(N(C)C(C)=O)cc3)c2c1 +542149,CCOc1cc2c(cc1)oc(C)c2C(=O)Nc1ccc(N(C)C(C)=O)cc1,384.19178,[M+NH4]+,20.0,test,CCOc1ccc2oc(C)c(C(=O)Nc3ccc(N(C)C(C)=O)cc3)c2c1 +542150,CCOc1cc2c(cc1)oc(C)c2C(=O)Nc1ccc(N(C)C(C)=O)cc1,384.19178,[M+NH4]+,60.0,test,CCOc1ccc2oc(C)c(C(=O)Nc3ccc(N(C)C(C)=O)cc3)c2c1 +542151,CCOc1cc2c(cc1)oc(C)c2C(=O)Nc1ccc(N(C)C(C)=O)cc1,384.19178,[M+NH4]+,20.0,test,CCOc1ccc2oc(C)c(C(=O)Nc3ccc(N(C)C(C)=O)cc3)c2c1 +542152,CCOc1cc2c(cc1)oc(C)c2C(=O)Nc1ccc(N(C)C(C)=O)cc1,384.19178,[M+NH4]+,45.0,test,CCOc1ccc2oc(C)c(C(=O)Nc3ccc(N(C)C(C)=O)cc3)c2c1 +542153,CCOc1ccccc1CNc1cc(OC)c(NC(=O)c2ccco2)cc1,367.16523,[M+H]+,20.0,test,CCOc1ccccc1CNc1ccc(NC(=O)c2ccco2)c(OC)c1 +542154,CCOc1ccccc1CNc1cc(OC)c(NC(=O)c2ccco2)cc1,367.16523,[M+H]+,20.0,test,CCOc1ccccc1CNc1ccc(NC(=O)c2ccco2)c(OC)c1 +542155,CCOc1ccccc1CNc1cc(OC)c(NC(=O)c2ccco2)cc1,367.16523,[M+H]+,60.0,test,CCOc1ccccc1CNc1ccc(NC(=O)c2ccco2)c(OC)c1 +542156,CCOc1ccccc1CNc1cc(OC)c(NC(=O)c2ccco2)cc1,367.16523,[M+H]+,15.0,test,CCOc1ccccc1CNc1ccc(NC(=O)c2ccco2)c(OC)c1 +542157,CCOc1ccccc1CNc1cc(OC)c(NC(=O)c2ccco2)cc1,367.16523,[M+H]+,20.0,test,CCOc1ccccc1CNc1ccc(NC(=O)c2ccco2)c(OC)c1 +542158,CCOc1ccccc1CNc1cc(OC)c(NC(=O)c2ccco2)cc1,367.16523,[M+H]+,60.0,test,CCOc1ccccc1CNc1ccc(NC(=O)c2ccco2)c(OC)c1 +542159,CCOc1ccccc1CNc1cc(OC)c(NC(=O)c2ccco2)cc1,367.16523,[M+H]+,15.0,test,CCOc1ccccc1CNc1ccc(NC(=O)c2ccco2)c(OC)c1 +542160,CCOc1ccccc1CNc1cc(OC)c(NC(=O)c2ccco2)cc1,367.16523,[M+H]+,20.0,test,CCOc1ccccc1CNc1ccc(NC(=O)c2ccco2)c(OC)c1 +542161,COc1c2c(ccc1)ccn2CCC(=O)N[C@@H](Cc1ccccc1)C(=O)O,365.15068,[M-H]-,20.0,test,COc1cccc2ccn(CCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)c12 +542162,COc1c2c(ccc1)ccn2CCC(=O)N[C@@H](Cc1ccccc1)C(=O)O,365.15068,[M-H]-,20.0,test,COc1cccc2ccn(CCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)c12 +542163,COc1c2c(ccc1)ccn2CCC(=O)N[C@@H](Cc1ccccc1)C(=O)O,365.15068,[M-H]-,60.0,test,COc1cccc2ccn(CCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)c12 +542164,COc1c2c(ccc1)ccn2CCC(=O)N[C@@H](Cc1ccccc1)C(=O)O,365.15068,[M-H]-,30.0,test,COc1cccc2ccn(CCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)c12 +542165,COc1c2c(ccc1)ccn2CCC(=O)N[C@@H](Cc1ccccc1)C(=O)O,365.15068,[M-H]-,20.0,test,COc1cccc2ccn(CCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)c12 +542166,C[C@H](NC(=O)CCn1ccc2c1cc(OCc1ccccc1)cc2)C(=O)O,365.15068,[M-H]-,20.0,test,C[C@H](NC(=O)CCn1ccc2ccc(OCc3ccccc3)cc21)C(=O)O +542167,C[C@H](NC(=O)CCn1ccc2c1cc(OCc1ccccc1)cc2)C(=O)O,365.15068,[M-H]-,20.0,test,C[C@H](NC(=O)CCn1ccc2ccc(OCc3ccccc3)cc21)C(=O)O +542168,C[C@H](NC(=O)CCn1ccc2c1cc(OCc1ccccc1)cc2)C(=O)O,365.15068,[M-H]-,60.0,test,C[C@H](NC(=O)CCn1ccc2ccc(OCc3ccccc3)cc21)C(=O)O +542169,C[C@H](NC(=O)CCn1ccc2c1cc(OCc1ccccc1)cc2)C(=O)O,365.15068,[M-H]-,30.0,test,C[C@H](NC(=O)CCn1ccc2ccc(OCc3ccccc3)cc21)C(=O)O +542170,C[C@H](NC(=O)CCn1ccc2c1cc(OCc1ccccc1)cc2)C(=O)O,365.15068,[M-H]-,20.0,test,C[C@H](NC(=O)CCn1ccc2ccc(OCc3ccccc3)cc21)C(=O)O +542171,C[C@H](NC(=O)CCn1ccc2c1cc(OCc1ccccc1)cc2)C(=O)O,365.15068,[M-H]-,60.0,test,C[C@H](NC(=O)CCn1ccc2ccc(OCc3ccccc3)cc21)C(=O)O +542172,C[C@H](NC(=O)CCn1ccc2c1cc(OCc1ccccc1)cc2)C(=O)O,365.15068,[M-H]-,30.0,test,C[C@H](NC(=O)CCn1ccc2ccc(OCc3ccccc3)cc21)C(=O)O +542173,C[C@H](NC(=O)CCn1ccc2c1cc(OCc1ccccc1)cc2)C(=O)O,365.15068,[M-H]-,20.0,test,C[C@H](NC(=O)CCn1ccc2ccc(OCc3ccccc3)cc21)C(=O)O +542174,Cc1cc(OCC(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)c(C)cc1,365.15068,[M-H]-,20.0,test,Cc1ccc(C)c(OCC(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)c1 +542175,Cc1cc(OCC(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)c(C)cc1,365.15068,[M-H]-,20.0,test,Cc1ccc(C)c(OCC(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)c1 +542176,Cc1cc(OCC(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)c(C)cc1,365.15068,[M-H]-,60.0,test,Cc1ccc(C)c(OCC(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)c1 +542177,Cc1cc(OCC(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)c(C)cc1,365.15068,[M-H]-,30.0,test,Cc1ccc(C)c(OCC(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)c1 +542178,Cc1cc(OCC(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)c(C)cc1,365.15068,[M-H]-,20.0,test,Cc1ccc(C)c(OCC(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)c1 +542179,Cc1cc(OCC(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)c(C)cc1,367.16523,[M+H]+,20.0,test,Cc1ccc(C)c(OCC(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)c1 +542180,Cc1cc(OCC(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)c(C)cc1,367.16523,[M+H]+,20.0,test,Cc1ccc(C)c(OCC(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)c1 +542181,Cc1cc(OCC(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)c(C)cc1,367.16523,[M+H]+,60.0,test,Cc1ccc(C)c(OCC(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)c1 +542182,Cc1cc(OCC(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)c(C)cc1,367.16523,[M+H]+,15.0,test,Cc1ccc(C)c(OCC(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)c1 +542183,Cc1cc(OCC(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)c(C)cc1,367.16523,[M+H]+,20.0,test,Cc1ccc(C)c(OCC(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)c1 +542184,COc1c2c(ccc1)ccn2CCC(=O)N[C@@H](Cc1ccccc1)C(=O)O,367.16523,[M+H]+,20.0,test,COc1cccc2ccn(CCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)c12 +542185,COc1c2c(ccc1)ccn2CCC(=O)N[C@@H](Cc1ccccc1)C(=O)O,367.16523,[M+H]+,20.0,test,COc1cccc2ccn(CCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)c12 +542186,COc1c2c(ccc1)ccn2CCC(=O)N[C@@H](Cc1ccccc1)C(=O)O,367.16523,[M+H]+,60.0,test,COc1cccc2ccn(CCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)c12 +542187,COc1c2c(ccc1)ccn2CCC(=O)N[C@@H](Cc1ccccc1)C(=O)O,367.16523,[M+H]+,30.0,test,COc1cccc2ccn(CCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)c12 +542188,COc1c2c(ccc1)ccn2CCC(=O)N[C@@H](Cc1ccccc1)C(=O)O,367.16523,[M+H]+,20.0,test,COc1cccc2ccn(CCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)c12 +542189,C[C@H](NC(=O)CCn1ccc2c1cc(OCc1ccccc1)cc2)C(=O)O,366.15796,[M]+,30.0,test,C[C@H](NC(=O)CCn1ccc2ccc(OCc3ccccc3)cc21)C(=O)O +542190,C[C@H](NC(=O)CCn1ccc2c1cc(OCc1ccccc1)cc2)C(=O)O,366.15796,[M]+,30.0,test,C[C@H](NC(=O)CCn1ccc2ccc(OCc3ccccc3)cc21)C(=O)O +542191,C[C@H](NC(=O)CCn1ccc2c1cc(OCc1ccccc1)cc2)C(=O)O,366.15796,[M]+,20.0,test,C[C@H](NC(=O)CCn1ccc2ccc(OCc3ccccc3)cc21)C(=O)O +542192,C[C@H](NC(=O)CCn1ccc2c1cc(OCc1ccccc1)cc2)C(=O)O,366.15796,[M]+,30.0,test,C[C@H](NC(=O)CCn1ccc2ccc(OCc3ccccc3)cc21)C(=O)O +542193,C[C@H](NC(=O)CCn1ccc2c1cc(OCc1ccccc1)cc2)C(=O)O,366.15796,[M]+,30.0,test,C[C@H](NC(=O)CCn1ccc2ccc(OCc3ccccc3)cc21)C(=O)O +542194,C[C@H](NC(=O)CCn1ccc2c1cc(OCc1ccccc1)cc2)C(=O)O,367.16523,[M+H]+,20.0,test,C[C@H](NC(=O)CCn1ccc2ccc(OCc3ccccc3)cc21)C(=O)O +542195,C[C@H](NC(=O)CCn1ccc2c1cc(OCc1ccccc1)cc2)C(=O)O,367.16523,[M+H]+,20.0,test,C[C@H](NC(=O)CCn1ccc2ccc(OCc3ccccc3)cc21)C(=O)O +542196,C[C@H](NC(=O)CCn1ccc2c1cc(OCc1ccccc1)cc2)C(=O)O,367.16523,[M+H]+,60.0,test,C[C@H](NC(=O)CCn1ccc2ccc(OCc3ccccc3)cc21)C(=O)O +542197,C[C@H](NC(=O)CCn1ccc2c1cc(OCc1ccccc1)cc2)C(=O)O,367.16523,[M+H]+,30.0,test,C[C@H](NC(=O)CCn1ccc2ccc(OCc3ccccc3)cc21)C(=O)O +542198,C[C@H](NC(=O)CCn1ccc2c1cc(OCc1ccccc1)cc2)C(=O)O,367.16523,[M+H]+,20.0,test,C[C@H](NC(=O)CCn1ccc2ccc(OCc3ccccc3)cc21)C(=O)O +542199,COc1cc2c(cc1C(=O)NCCc1c[nH]c3ccccc13)OCCCO2,365.15068,[M-H]-,20.0,test,COc1cc2c(cc1C(=O)NCCc1c[nH]c3ccccc13)OCCCO2 +542200,COc1cc2c(cc1C(=O)NCCc1c[nH]c3ccccc13)OCCCO2,365.15068,[M-H]-,20.0,test,COc1cc2c(cc1C(=O)NCCc1c[nH]c3ccccc13)OCCCO2 +542201,COc1cc2c(cc1C(=O)NCCc1c[nH]c3ccccc13)OCCCO2,365.15068,[M-H]-,45.0,test,COc1cc2c(cc1C(=O)NCCc1c[nH]c3ccccc13)OCCCO2 +542202,COc1cc2c(cc1C(=O)NCCc1c[nH]c3ccccc13)OCCCO2,365.15068,[M-H]-,60.0,test,COc1cc2c(cc1C(=O)NCCc1c[nH]c3ccccc13)OCCCO2 +542203,COc1cc2c(cc1C(=O)NCCc1c[nH]c3ccccc13)OCCCO2,365.15068,[M-H]-,20.0,test,COc1cc2c(cc1C(=O)NCCc1c[nH]c3ccccc13)OCCCO2 +542204,COc1cc2c(cc1C(=O)NCCc1c[nH]c3ccccc13)OCCCO2,411.15616,[M+FA]-,20.0,test,COc1cc2c(cc1C(=O)NCCc1c[nH]c3ccccc13)OCCCO2 +542205,COc1cc2c(cc1C(=O)NCCc1c[nH]c3ccccc13)OCCCO2,411.15616,[M+FA]-,20.0,test,COc1cc2c(cc1C(=O)NCCc1c[nH]c3ccccc13)OCCCO2 +542206,COc1cc2c(cc1C(=O)NCCc1c[nH]c3ccccc13)OCCCO2,411.15616,[M+FA]-,60.0,test,COc1cc2c(cc1C(=O)NCCc1c[nH]c3ccccc13)OCCCO2 +542207,COc1cc2c(cc1C(=O)NCCc1c[nH]c3ccccc13)OCCCO2,411.15616,[M+FA]-,15.0,test,COc1cc2c(cc1C(=O)NCCc1c[nH]c3ccccc13)OCCCO2 +542208,COc1cc2c(cc1C(=O)NCCc1c[nH]c3ccccc13)OCCCO2,411.15616,[M+FA]-,20.0,test,COc1cc2c(cc1C(=O)NCCc1c[nH]c3ccccc13)OCCCO2 +542209,COc1cc2c(cc1C(=O)NCCc1c[nH]c3ccccc13)OCCCO2,367.16523,[M+H]+,20.0,test,COc1cc2c(cc1C(=O)NCCc1c[nH]c3ccccc13)OCCCO2 +542210,COc1cc2c(cc1C(=O)NCCc1c[nH]c3ccccc13)OCCCO2,367.16523,[M+H]+,20.0,test,COc1cc2c(cc1C(=O)NCCc1c[nH]c3ccccc13)OCCCO2 +542211,COc1cc2c(cc1C(=O)NCCc1c[nH]c3ccccc13)OCCCO2,367.16523,[M+H]+,60.0,test,COc1cc2c(cc1C(=O)NCCc1c[nH]c3ccccc13)OCCCO2 +542212,COc1cc2c(cc1C(=O)NCCc1c[nH]c3ccccc13)OCCCO2,367.16523,[M+H]+,30.0,test,COc1cc2c(cc1C(=O)NCCc1c[nH]c3ccccc13)OCCCO2 +542213,COc1cc2c(cc1C(=O)NCCc1c[nH]c3ccccc13)OCCCO2,367.16523,[M+H]+,20.0,test,COc1cc2c(cc1C(=O)NCCc1c[nH]c3ccccc13)OCCCO2 +542214,COc1cc2c(cc1C(=O)NCCc1c[nH]c3ccccc13)OCCCO2,367.16523,[M+H]+,30.0,test,COc1cc2c(cc1C(=O)NCCc1c[nH]c3ccccc13)OCCCO2 +542215,COc1cc2c(cc1C(=O)NCCc1c[nH]c3ccccc13)OCCCO2,367.16523,[M+H]+,20.0,test,COc1cc2c(cc1C(=O)NCCc1c[nH]c3ccccc13)OCCCO2 +542216,COc1cc2c(cc1C(=O)NCCc1c[nH]c3ccccc13)OCCCO2,367.16523,[M+H]+,60.0,test,COc1cc2c(cc1C(=O)NCCc1c[nH]c3ccccc13)OCCCO2 +542217,O=C(CCCNC(=O)N1CC(=O)Nc2ccccc21)NCc1cc2c(cc1)OCO2,409.15174,[M-H]-,20.0,test,O=C(CCCNC(=O)N1CC(=O)Nc2ccccc21)NCc1ccc2c(c1)OCO2 +542218,O=C(CCCNC(=O)N1CC(=O)Nc2ccccc21)NCc1cc2c(cc1)OCO2,409.15174,[M-H]-,20.0,test,O=C(CCCNC(=O)N1CC(=O)Nc2ccccc21)NCc1ccc2c(c1)OCO2 +542219,O=C(CCCNC(=O)N1CC(=O)Nc2ccccc21)NCc1cc2c(cc1)OCO2,409.15174,[M-H]-,60.0,test,O=C(CCCNC(=O)N1CC(=O)Nc2ccccc21)NCc1ccc2c(c1)OCO2 +542220,O=C(CCCNC(=O)N1CC(=O)Nc2ccccc21)NCc1cc2c(cc1)OCO2,409.15174,[M-H]-,15.0,test,O=C(CCCNC(=O)N1CC(=O)Nc2ccccc21)NCc1ccc2c(c1)OCO2 +542221,O=C(CCCNC(=O)N1CC(=O)Nc2ccccc21)NCc1cc2c(cc1)OCO2,409.15174,[M-H]-,20.0,test,O=C(CCCNC(=O)N1CC(=O)Nc2ccccc21)NCc1ccc2c(c1)OCO2 +542222,O=C(CCCNC(=O)N1CC(=O)Nc2ccccc21)NCc1cc2c(cc1)OCO2,445.12842,[M+Cl]-,20.0,test,O=C(CCCNC(=O)N1CC(=O)Nc2ccccc21)NCc1ccc2c(c1)OCO2 +542223,O=C(CCCNC(=O)N1CC(=O)Nc2ccccc21)NCc1cc2c(cc1)OCO2,445.12842,[M+Cl]-,20.0,test,O=C(CCCNC(=O)N1CC(=O)Nc2ccccc21)NCc1ccc2c(c1)OCO2 +542224,O=C(CCCNC(=O)N1CC(=O)Nc2ccccc21)NCc1cc2c(cc1)OCO2,445.12842,[M+Cl]-,60.0,test,O=C(CCCNC(=O)N1CC(=O)Nc2ccccc21)NCc1ccc2c(c1)OCO2 +542225,O=C(CCCNC(=O)N1CC(=O)Nc2ccccc21)NCc1cc2c(cc1)OCO2,445.12842,[M+Cl]-,15.0,test,O=C(CCCNC(=O)N1CC(=O)Nc2ccccc21)NCc1ccc2c(c1)OCO2 +542226,O=C(CCCNC(=O)N1CC(=O)Nc2ccccc21)NCc1cc2c(cc1)OCO2,445.12842,[M+Cl]-,20.0,test,O=C(CCCNC(=O)N1CC(=O)Nc2ccccc21)NCc1ccc2c(c1)OCO2 +542227,O=C(CCCNC(=O)N1CC(=O)Nc2ccccc21)NCc1cc2c(cc1)OCO2,455.15722,[M+FA]-,20.0,test,O=C(CCCNC(=O)N1CC(=O)Nc2ccccc21)NCc1ccc2c(c1)OCO2 +542228,O=C(CCCNC(=O)N1CC(=O)Nc2ccccc21)NCc1cc2c(cc1)OCO2,455.15722,[M+FA]-,20.0,test,O=C(CCCNC(=O)N1CC(=O)Nc2ccccc21)NCc1ccc2c(c1)OCO2 +542229,O=C(CCCNC(=O)N1CC(=O)Nc2ccccc21)NCc1cc2c(cc1)OCO2,455.15722,[M+FA]-,60.0,test,O=C(CCCNC(=O)N1CC(=O)Nc2ccccc21)NCc1ccc2c(c1)OCO2 +542230,O=C(CCCNC(=O)N1CC(=O)Nc2ccccc21)NCc1cc2c(cc1)OCO2,455.15722,[M+FA]-,15.0,test,O=C(CCCNC(=O)N1CC(=O)Nc2ccccc21)NCc1ccc2c(c1)OCO2 +542231,O=C(CCCNC(=O)N1CC(=O)Nc2ccccc21)NCc1cc2c(cc1)OCO2,455.15722,[M+FA]-,20.0,test,O=C(CCCNC(=O)N1CC(=O)Nc2ccccc21)NCc1ccc2c(c1)OCO2 +542232,O=C(CCCNC(=O)N1CC(=O)Nc2ccccc21)NCc1cc2c(cc1)OCO2,411.1663,[M+H]+,20.0,test,O=C(CCCNC(=O)N1CC(=O)Nc2ccccc21)NCc1ccc2c(c1)OCO2 +542233,O=C(CCCNC(=O)N1CC(=O)Nc2ccccc21)NCc1cc2c(cc1)OCO2,411.1663,[M+H]+,20.0,test,O=C(CCCNC(=O)N1CC(=O)Nc2ccccc21)NCc1ccc2c(c1)OCO2 +542234,O=C(CCCNC(=O)N1CC(=O)Nc2ccccc21)NCc1cc2c(cc1)OCO2,411.1663,[M+H]+,60.0,test,O=C(CCCNC(=O)N1CC(=O)Nc2ccccc21)NCc1ccc2c(c1)OCO2 +542235,O=C(CCCNC(=O)N1CC(=O)Nc2ccccc21)NCc1cc2c(cc1)OCO2,411.1663,[M+H]+,15.0,test,O=C(CCCNC(=O)N1CC(=O)Nc2ccccc21)NCc1ccc2c(c1)OCO2 +542236,O=C(CCCNC(=O)N1CC(=O)Nc2ccccc21)NCc1cc2c(cc1)OCO2,411.1663,[M+H]+,20.0,test,O=C(CCCNC(=O)N1CC(=O)Nc2ccccc21)NCc1ccc2c(c1)OCO2 +542237,O=C(CCCNC(=O)N1CC(=O)Nc2ccccc21)NCc1cc2c(cc1)OCO2,411.1663,[M+H]+,60.0,test,O=C(CCCNC(=O)N1CC(=O)Nc2ccccc21)NCc1ccc2c(c1)OCO2 +542238,O=C(CCCNC(=O)N1CC(=O)Nc2ccccc21)NCc1cc2c(cc1)OCO2,411.1663,[M+H]+,15.0,test,O=C(CCCNC(=O)N1CC(=O)Nc2ccccc21)NCc1ccc2c(c1)OCO2 +542239,O=C(CCCNC(=O)N1CC(=O)Nc2ccccc21)NCc1cc2c(cc1)OCO2,411.1663,[M+H]+,20.0,test,O=C(CCCNC(=O)N1CC(=O)Nc2ccccc21)NCc1ccc2c(c1)OCO2 +542240,CC(C)(C)NC(=O)Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2ncccc21,409.15174,[M-H]-,20.0,test,CC(C)(C)NC(=O)Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2ncccc21 +542241,CC(C)(C)NC(=O)Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2ncccc21,409.15174,[M-H]-,20.0,test,CC(C)(C)NC(=O)Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2ncccc21 +542242,CC(C)(C)NC(=O)Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2ncccc21,409.15174,[M-H]-,60.0,test,CC(C)(C)NC(=O)Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2ncccc21 +542243,CC(C)(C)NC(=O)Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2ncccc21,409.15174,[M-H]-,30.0,test,CC(C)(C)NC(=O)Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2ncccc21 +542244,CC(C)(C)NC(=O)Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2ncccc21,409.15174,[M-H]-,20.0,test,CC(C)(C)NC(=O)Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2ncccc21 +542245,CC(C)(C)NC(=O)Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2ncccc21,455.15722,[M+FA]-,20.0,test,CC(C)(C)NC(=O)Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2ncccc21 +542246,CC(C)(C)NC(=O)Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2ncccc21,455.15722,[M+FA]-,20.0,test,CC(C)(C)NC(=O)Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2ncccc21 +542247,CC(C)(C)NC(=O)Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2ncccc21,455.15722,[M+FA]-,60.0,test,CC(C)(C)NC(=O)Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2ncccc21 +542248,CC(C)(C)NC(=O)Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2ncccc21,455.15722,[M+FA]-,15.0,test,CC(C)(C)NC(=O)Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2ncccc21 +542249,CC(C)(C)NC(=O)Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2ncccc21,455.15722,[M+FA]-,20.0,test,CC(C)(C)NC(=O)Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2ncccc21 +542250,CC(C)(C)NC(=O)Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2ncccc21,455.15722,[M+FA]-,60.0,test,CC(C)(C)NC(=O)Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2ncccc21 +542251,CC(C)(C)NC(=O)Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2ncccc21,455.15722,[M+FA]-,20.0,test,CC(C)(C)NC(=O)Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2ncccc21 +542252,CC(C)(C)NC(=O)Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2ncccc21,455.15722,[M+FA]-,15.0,test,CC(C)(C)NC(=O)Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2ncccc21 +542253,CC(C)(C)NC(=O)Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2ncccc21,411.1663,[M+H]+,20.0,test,CC(C)(C)NC(=O)Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2ncccc21 +542254,CC(C)(C)NC(=O)Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2ncccc21,411.1663,[M+H]+,20.0,test,CC(C)(C)NC(=O)Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2ncccc21 +542255,CC(C)(C)NC(=O)Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2ncccc21,411.1663,[M+H]+,60.0,test,CC(C)(C)NC(=O)Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2ncccc21 +542256,CC(C)(C)NC(=O)Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2ncccc21,411.1663,[M+H]+,30.0,test,CC(C)(C)NC(=O)Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2ncccc21 +542257,CC(C)(C)NC(=O)Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2ncccc21,411.1663,[M+H]+,20.0,test,CC(C)(C)NC(=O)Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2ncccc21 +542258,C/C=C(/C)C(=O)O[C@@H]1c2c3oc(=O)ccc3ccc2OC(C)(C)[C@@H]1OC(C)=O,404.17038,[M+NH4]+,20.0,test,C/C=C(/C)C(=O)O[C@@H]1c2c(ccc3ccc(=O)oc23)OC(C)(C)[C@@H]1OC(C)=O +542259,C/C=C(/C)C(=O)O[C@@H]1c2c3oc(=O)ccc3ccc2OC(C)(C)[C@@H]1OC(C)=O,404.17038,[M+NH4]+,20.0,test,C/C=C(/C)C(=O)O[C@@H]1c2c(ccc3ccc(=O)oc23)OC(C)(C)[C@@H]1OC(C)=O +542260,C/C=C(/C)C(=O)O[C@@H]1c2c3oc(=O)ccc3ccc2OC(C)(C)[C@@H]1OC(C)=O,404.17038,[M+NH4]+,60.0,test,C/C=C(/C)C(=O)O[C@@H]1c2c(ccc3ccc(=O)oc23)OC(C)(C)[C@@H]1OC(C)=O +542261,C/C=C(/C)C(=O)O[C@@H]1c2c3oc(=O)ccc3ccc2OC(C)(C)[C@@H]1OC(C)=O,404.17038,[M+NH4]+,15.0,test,C/C=C(/C)C(=O)O[C@@H]1c2c(ccc3ccc(=O)oc23)OC(C)(C)[C@@H]1OC(C)=O +542262,C/C=C(/C)C(=O)O[C@@H]1c2c3oc(=O)ccc3ccc2OC(C)(C)[C@@H]1OC(C)=O,404.17038,[M+NH4]+,20.0,test,C/C=C(/C)C(=O)O[C@@H]1c2c(ccc3ccc(=O)oc23)OC(C)(C)[C@@H]1OC(C)=O +542263,C/C=C(/C)C(=O)O[C@@H]1c2c3oc(=O)ccc3ccc2OC(C)(C)[C@@H]1OC(C)=O,409.12577,[M+Na]+,20.0,test,C/C=C(/C)C(=O)O[C@@H]1c2c(ccc3ccc(=O)oc23)OC(C)(C)[C@@H]1OC(C)=O +542264,C/C=C(/C)C(=O)O[C@@H]1c2c3oc(=O)ccc3ccc2OC(C)(C)[C@@H]1OC(C)=O,409.12577,[M+Na]+,20.0,test,C/C=C(/C)C(=O)O[C@@H]1c2c(ccc3ccc(=O)oc23)OC(C)(C)[C@@H]1OC(C)=O +542265,C/C=C(/C)C(=O)O[C@@H]1c2c3oc(=O)ccc3ccc2OC(C)(C)[C@@H]1OC(C)=O,409.12577,[M+Na]+,60.0,test,C/C=C(/C)C(=O)O[C@@H]1c2c(ccc3ccc(=O)oc23)OC(C)(C)[C@@H]1OC(C)=O +542266,C/C=C(/C)C(=O)O[C@@H]1c2c3oc(=O)ccc3ccc2OC(C)(C)[C@@H]1OC(C)=O,409.12577,[M+Na]+,30.0,test,C/C=C(/C)C(=O)O[C@@H]1c2c(ccc3ccc(=O)oc23)OC(C)(C)[C@@H]1OC(C)=O +542267,C/C=C(/C)C(=O)O[C@@H]1c2c3oc(=O)ccc3ccc2OC(C)(C)[C@@H]1OC(C)=O,409.12577,[M+Na]+,20.0,test,C/C=C(/C)C(=O)O[C@@H]1c2c(ccc3ccc(=O)oc23)OC(C)(C)[C@@H]1OC(C)=O +542268,COc1ccc(-c2c(O)c(=O)c3c(O)cc(O)c(CCC(C)(C)O)c3o2)cc1,369.13327,[M+H-H2O]+,20.0,test,COc1ccc(-c2oc3c(CCC(C)(C)O)c(O)cc(O)c3c(=O)c2O)cc1 +542269,COc1ccc(-c2c(O)c(=O)c3c(O)cc(O)c(CCC(C)(C)O)c3o2)cc1,369.13327,[M+H-H2O]+,20.0,test,COc1ccc(-c2oc3c(CCC(C)(C)O)c(O)cc(O)c3c(=O)c2O)cc1 +542270,C/C=C/C1=CC2=CC(=O)C(C)(O)C(OC(=O)c3c(O)cc(O)cc3C)C2CO1,385.12928,[M-H]-,20.0,test,C/C=C/C1=CC2=CC(=O)C(C)(O)C(OC(=O)c3c(C)cc(O)cc3O)C2CO1 +542271,C/C=C/C1=CC2=CC(=O)C(C)(O)C(OC(=O)c3c(O)cc(O)cc3C)C2CO1,385.12928,[M-H]-,20.0,test,C/C=C/C1=CC2=CC(=O)C(C)(O)C(OC(=O)c3c(C)cc(O)cc3O)C2CO1 +542272,C/C=C/C1=CC2=CC(=O)C(C)(O)C(OC(=O)c3c(O)cc(O)cc3C)C2CO1,385.12928,[M-H]-,60.0,test,C/C=C/C1=CC2=CC(=O)C(C)(O)C(OC(=O)c3c(C)cc(O)cc3O)C2CO1 +542273,C/C=C/C1=CC2=CC(=O)C(C)(O)C(OC(=O)c3c(O)cc(O)cc3C)C2CO1,385.12928,[M-H]-,15.0,test,C/C=C/C1=CC2=CC(=O)C(C)(O)C(OC(=O)c3c(C)cc(O)cc3O)C2CO1 +542274,C/C=C/C1=CC2=CC(=O)C(C)(O)C(OC(=O)c3c(O)cc(O)cc3C)C2CO1,385.12928,[M-H]-,20.0,test,C/C=C/C1=CC2=CC(=O)C(C)(O)C(OC(=O)c3c(C)cc(O)cc3O)C2CO1 +542275,C/C=C(/C)C(=O)OC(COc1c2ccc(=O)oc2cc2c1cco2)C(C)(C)O,431.13476,[M+FA]-,20.0,test,C/C=C(/C)C(=O)OC(COc1c2ccoc2cc2oc(=O)ccc12)C(C)(C)O +542276,C/C=C(/C)C(=O)OC(COc1c2ccc(=O)oc2cc2c1cco2)C(C)(C)O,431.13476,[M+FA]-,60.0,test,C/C=C(/C)C(=O)OC(COc1c2ccoc2cc2oc(=O)ccc12)C(C)(C)O +542277,C/C=C(/C)C(=O)OC(COc1c2ccc(=O)oc2cc2c1cco2)C(C)(C)O,431.13476,[M+FA]-,15.0,test,C/C=C(/C)C(=O)OC(COc1c2ccoc2cc2oc(=O)ccc12)C(C)(C)O +542278,C/C=C(/C)C(=O)OC(COc1c2ccc(=O)oc2cc2c1cco2)C(C)(C)O,431.13476,[M+FA]-,60.0,test,C/C=C(/C)C(=O)OC(COc1c2ccoc2cc2oc(=O)ccc12)C(C)(C)O +542279,C/C=C(/C)C(=O)OC(COc1c2ccc(=O)oc2cc2c1cco2)C(C)(C)O,431.13476,[M+FA]-,15.0,test,C/C=C(/C)C(=O)OC(COc1c2ccoc2cc2oc(=O)ccc12)C(C)(C)O +542280,CCCCC[C@H](OC)c1c(O)cc2C(=O)c3c(C(=O)c2c1O)c(O)cc(O)c3,385.12928,[M-H]-,20.0,test,CCCCC[C@H](OC)c1c(O)cc2c(c1O)C(=O)c1c(O)cc(O)cc1C2=O +542281,CCCCC[C@H](OC)c1c(O)cc2C(=O)c3c(C(=O)c2c1O)c(O)cc(O)c3,385.12928,[M-H]-,20.0,test,CCCCC[C@H](OC)c1c(O)cc2c(c1O)C(=O)c1c(O)cc(O)cc1C2=O +542282,CCCCC[C@H](OC)c1c(O)cc2C(=O)c3c(C(=O)c2c1O)c(O)cc(O)c3,385.12928,[M-H]-,60.0,test,CCCCC[C@H](OC)c1c(O)cc2c(c1O)C(=O)c1c(O)cc(O)cc1C2=O +542283,CCCCC[C@H](OC)c1c(O)cc2C(=O)c3c(C(=O)c2c1O)c(O)cc(O)c3,385.12928,[M-H]-,20.0,test,CCCCC[C@H](OC)c1c(O)cc2c(c1O)C(=O)c1c(O)cc(O)cc1C2=O +542284,COCC1OC(=O)c2coc3c2C1(C)C1=C(C3=O)C2CCC(=O)C2(C)CC1O,385.12928,[M-H]-,20.0,test,COCC1OC(=O)c2coc3c2C1(C)C1=C(C3=O)C2CCC(=O)C2(C)CC1O +542285,COCC1OC(=O)c2coc3c2C1(C)C1=C(C3=O)C2CCC(=O)C2(C)CC1O,385.12928,[M-H]-,20.0,test,COCC1OC(=O)c2coc3c2C1(C)C1=C(C3=O)C2CCC(=O)C2(C)CC1O +542286,COCC1OC(=O)c2coc3c2C1(C)C1=C(C3=O)C2CCC(=O)C2(C)CC1O,385.12928,[M-H]-,60.0,test,COCC1OC(=O)c2coc3c2C1(C)C1=C(C3=O)C2CCC(=O)C2(C)CC1O +542287,COCC1OC(=O)c2coc3c2C1(C)C1=C(C3=O)C2CCC(=O)C2(C)CC1O,385.12928,[M-H]-,30.0,test,COCC1OC(=O)c2coc3c2C1(C)C1=C(C3=O)C2CCC(=O)C2(C)CC1O +542288,COCC1OC(=O)c2coc3c2C1(C)C1=C(C3=O)C2CCC(=O)C2(C)CC1O,385.12928,[M-H]-,20.0,test,COCC1OC(=O)c2coc3c2C1(C)C1=C(C3=O)C2CCC(=O)C2(C)CC1O +542289,C/C=C(/C)C(=O)OC1C(OC(C)=O)c2c3oc(=O)ccc3ccc2OC1(C)C,404.17038,[M+NH4]+,20.0,test,C/C=C(/C)C(=O)OC1C(OC(C)=O)c2c(ccc3ccc(=O)oc23)OC1(C)C +542290,C/C=C(/C)C(=O)OC1C(OC(C)=O)c2c3oc(=O)ccc3ccc2OC1(C)C,404.17038,[M+NH4]+,20.0,test,C/C=C(/C)C(=O)OC1C(OC(C)=O)c2c(ccc3ccc(=O)oc23)OC1(C)C +542291,C/C=C(/C)C(=O)OC1C(OC(C)=O)c2c3oc(=O)ccc3ccc2OC1(C)C,404.17038,[M+NH4]+,60.0,test,C/C=C(/C)C(=O)OC1C(OC(C)=O)c2c(ccc3ccc(=O)oc23)OC1(C)C +542292,C/C=C(/C)C(=O)OC1C(OC(C)=O)c2c3oc(=O)ccc3ccc2OC1(C)C,404.17038,[M+NH4]+,15.0,test,C/C=C(/C)C(=O)OC1C(OC(C)=O)c2c(ccc3ccc(=O)oc23)OC1(C)C +542293,C/C=C(/C)C(=O)OC1C(OC(C)=O)c2c3oc(=O)ccc3ccc2OC1(C)C,404.17038,[M+NH4]+,20.0,test,C/C=C(/C)C(=O)OC1C(OC(C)=O)c2c(ccc3ccc(=O)oc23)OC1(C)C +542294,C/C=C(/C)C(=O)OC(COc1c2ccc(=O)oc2cc2c1cco2)C(C)(C)O,387.14383,[M+H]+,20.0,test,C/C=C(/C)C(=O)OC(COc1c2ccoc2cc2oc(=O)ccc12)C(C)(C)O +542295,C/C=C(/C)C(=O)OC(COc1c2ccc(=O)oc2cc2c1cco2)C(C)(C)O,387.14383,[M+H]+,20.0,test,C/C=C(/C)C(=O)OC(COc1c2ccoc2cc2oc(=O)ccc12)C(C)(C)O +542296,C/C=C(/C)C(=O)OC(COc1c2ccc(=O)oc2cc2c1cco2)C(C)(C)O,387.14383,[M+H]+,60.0,test,C/C=C(/C)C(=O)OC(COc1c2ccoc2cc2oc(=O)ccc12)C(C)(C)O +542297,C/C=C(/C)C(=O)OC(COc1c2ccc(=O)oc2cc2c1cco2)C(C)(C)O,387.14383,[M+H]+,15.0,test,C/C=C(/C)C(=O)OC(COc1c2ccoc2cc2oc(=O)ccc12)C(C)(C)O +542298,C/C=C(/C)C(=O)OC(COc1c2ccc(=O)oc2cc2c1cco2)C(C)(C)O,387.14383,[M+H]+,20.0,test,C/C=C(/C)C(=O)OC(COc1c2ccoc2cc2oc(=O)ccc12)C(C)(C)O +542299,C/C=C(/C)C(=O)OC(COc1c2ccc(=O)oc2cc2c1cco2)C(C)(C)O,387.14383,[M+H]+,60.0,test,C/C=C(/C)C(=O)OC(COc1c2ccoc2cc2oc(=O)ccc12)C(C)(C)O +542300,C/C=C(/C)C(=O)OC(COc1c2ccc(=O)oc2cc2c1cco2)C(C)(C)O,387.14383,[M+H]+,15.0,test,C/C=C(/C)C(=O)OC(COc1c2ccoc2cc2oc(=O)ccc12)C(C)(C)O +542301,C/C=C(/C)C(=O)OC(COc1c2ccc(=O)oc2cc2c1cco2)C(C)(C)O,387.14383,[M+H]+,20.0,test,C/C=C(/C)C(=O)OC(COc1c2ccoc2cc2oc(=O)ccc12)C(C)(C)O +542302,C/C=C(/C)C(=O)OC(COc1c2oc(=O)ccc2cc2c1occ2)C(C)(C)O,369.13327,[M+H-H2O]+,20.0,test,C/C=C(/C)C(=O)OC(COc1c2occc2cc2ccc(=O)oc12)C(C)(C)O +542303,C/C=C(/C)C(=O)OC(COc1c2oc(=O)ccc2cc2c1occ2)C(C)(C)O,369.13327,[M+H-H2O]+,20.0,test,C/C=C(/C)C(=O)OC(COc1c2occc2cc2ccc(=O)oc12)C(C)(C)O +542304,C/C=C(/C)C(=O)OC(COc1c2oc(=O)ccc2cc2c1occ2)C(C)(C)O,369.13327,[M+H-H2O]+,60.0,test,C/C=C(/C)C(=O)OC(COc1c2occc2cc2ccc(=O)oc12)C(C)(C)O +542305,C/C=C(/C)C(=O)OC(COc1c2oc(=O)ccc2cc2c1occ2)C(C)(C)O,369.13327,[M+H-H2O]+,15.0,test,C/C=C(/C)C(=O)OC(COc1c2occc2cc2ccc(=O)oc12)C(C)(C)O +542306,C/C=C(/C)C(=O)OC(COc1c2oc(=O)ccc2cc2c1occ2)C(C)(C)O,369.13327,[M+H-H2O]+,20.0,test,C/C=C(/C)C(=O)OC(COc1c2occc2cc2ccc(=O)oc12)C(C)(C)O +542307,C/C=C(/C)C(=O)OC(COc1c2oc(=O)ccc2cc2c1occ2)C(C)(C)O,369.13327,[M+H-H2O]+,60.0,test,C/C=C(/C)C(=O)OC(COc1c2occc2cc2ccc(=O)oc12)C(C)(C)O +542308,C/C=C(/C)C(=O)OC(COc1c2oc(=O)ccc2cc2c1occ2)C(C)(C)O,369.13327,[M+H-H2O]+,15.0,test,C/C=C(/C)C(=O)OC(COc1c2occc2cc2ccc(=O)oc12)C(C)(C)O +542309,C/C=C(/C)C(=O)OC(COc1c2oc(=O)ccc2cc2c1occ2)C(C)(C)O,369.13327,[M+H-H2O]+,20.0,test,C/C=C(/C)C(=O)OC(COc1c2occc2cc2ccc(=O)oc12)C(C)(C)O +542310,C/C=C(/C)C(=O)OC(COc1c2oc(=O)ccc2cc2c1occ2)C(C)(C)O,387.14383,[M+H]+,20.0,test,C/C=C(/C)C(=O)OC(COc1c2occc2cc2ccc(=O)oc12)C(C)(C)O +542311,C/C=C(/C)C(=O)OC(COc1c2oc(=O)ccc2cc2c1occ2)C(C)(C)O,387.14383,[M+H]+,20.0,test,C/C=C(/C)C(=O)OC(COc1c2occc2cc2ccc(=O)oc12)C(C)(C)O +542312,C/C=C(/C)C(=O)OC(COc1c2oc(=O)ccc2cc2c1occ2)C(C)(C)O,387.14383,[M+H]+,60.0,test,C/C=C(/C)C(=O)OC(COc1c2occc2cc2ccc(=O)oc12)C(C)(C)O +542313,C/C=C(/C)C(=O)OC(COc1c2oc(=O)ccc2cc2c1occ2)C(C)(C)O,387.14383,[M+H]+,15.0,test,C/C=C(/C)C(=O)OC(COc1c2occc2cc2ccc(=O)oc12)C(C)(C)O +542314,C/C=C(/C)C(=O)OC(COc1c2oc(=O)ccc2cc2c1occ2)C(C)(C)O,387.14383,[M+H]+,20.0,test,C/C=C(/C)C(=O)OC(COc1c2occc2cc2ccc(=O)oc12)C(C)(C)O +542315,C/C=C(/C)C(=O)OC(COc1c2oc(=O)ccc2cc2c1occ2)C(C)(C)O,404.17038,[M+NH4]+,20.0,test,C/C=C(/C)C(=O)OC(COc1c2occc2cc2ccc(=O)oc12)C(C)(C)O +542316,C/C=C(/C)C(=O)OC(COc1c2oc(=O)ccc2cc2c1occ2)C(C)(C)O,404.17038,[M+NH4]+,20.0,test,C/C=C(/C)C(=O)OC(COc1c2occc2cc2ccc(=O)oc12)C(C)(C)O +542317,C/C=C(/C)C(=O)OC(COc1c2oc(=O)ccc2cc2c1occ2)C(C)(C)O,404.17038,[M+NH4]+,60.0,test,C/C=C(/C)C(=O)OC(COc1c2occc2cc2ccc(=O)oc12)C(C)(C)O +542318,C/C=C(/C)C(=O)OC(COc1c2oc(=O)ccc2cc2c1occ2)C(C)(C)O,404.17038,[M+NH4]+,15.0,test,C/C=C(/C)C(=O)OC(COc1c2occc2cc2ccc(=O)oc12)C(C)(C)O +542319,C/C=C(/C)C(=O)OC(COc1c2oc(=O)ccc2cc2c1occ2)C(C)(C)O,404.17038,[M+NH4]+,20.0,test,C/C=C(/C)C(=O)OC(COc1c2occc2cc2ccc(=O)oc12)C(C)(C)O +542320,C/C=C(/C)C(=O)OC1c2c3oc(=O)ccc3ccc2OC(C)(C)C1OC(C)=O,404.17038,[M+NH4]+,20.0,test,C/C=C(/C)C(=O)OC1c2c(ccc3ccc(=O)oc23)OC(C)(C)C1OC(C)=O +542321,C/C=C(/C)C(=O)OC1c2c3oc(=O)ccc3ccc2OC(C)(C)C1OC(C)=O,404.17038,[M+NH4]+,20.0,test,C/C=C(/C)C(=O)OC1c2c(ccc3ccc(=O)oc23)OC(C)(C)C1OC(C)=O +542322,C/C=C(/C)C(=O)OC1c2c3oc(=O)ccc3ccc2OC(C)(C)C1OC(C)=O,404.17038,[M+NH4]+,60.0,test,C/C=C(/C)C(=O)OC1c2c(ccc3ccc(=O)oc23)OC(C)(C)C1OC(C)=O +542323,C/C=C(/C)C(=O)OC1c2c3oc(=O)ccc3ccc2OC(C)(C)C1OC(C)=O,404.17038,[M+NH4]+,15.0,test,C/C=C(/C)C(=O)OC1c2c(ccc3ccc(=O)oc23)OC(C)(C)C1OC(C)=O +542324,C/C=C(/C)C(=O)OC1c2c3oc(=O)ccc3ccc2OC(C)(C)C1OC(C)=O,404.17038,[M+NH4]+,20.0,test,C/C=C(/C)C(=O)OC1c2c(ccc3ccc(=O)oc23)OC(C)(C)C1OC(C)=O +542325,C/C=C(/C)C(=O)OC(C)(C)C(O)COc1c2oc(=O)ccc2cc2c1occ2,369.13327,[M+H-H2O]+,20.0,test,C/C=C(/C)C(=O)OC(C)(C)C(O)COc1c2occc2cc2ccc(=O)oc12 +542326,C/C=C(/C)C(=O)OC(C)(C)C(O)COc1c2oc(=O)ccc2cc2c1occ2,369.13327,[M+H-H2O]+,20.0,test,C/C=C(/C)C(=O)OC(C)(C)C(O)COc1c2occc2cc2ccc(=O)oc12 +542327,C/C=C(/C)C(=O)OC(C)(C)C(O)COc1c2oc(=O)ccc2cc2c1occ2,369.13327,[M+H-H2O]+,60.0,test,C/C=C(/C)C(=O)OC(C)(C)C(O)COc1c2occc2cc2ccc(=O)oc12 +542328,C/C=C(/C)C(=O)OC(C)(C)C(O)COc1c2oc(=O)ccc2cc2c1occ2,369.13327,[M+H-H2O]+,15.0,test,C/C=C(/C)C(=O)OC(C)(C)C(O)COc1c2occc2cc2ccc(=O)oc12 +542329,C/C=C(/C)C(=O)OC(C)(C)C(O)COc1c2oc(=O)ccc2cc2c1occ2,369.13327,[M+H-H2O]+,20.0,test,C/C=C(/C)C(=O)OC(C)(C)C(O)COc1c2occc2cc2ccc(=O)oc12 +542330,C/C=C(/C)C(=O)OC(C)(C)C(O)COc1c2oc(=O)ccc2cc2c1occ2,369.13327,[M+H-H2O]+,60.0,test,C/C=C(/C)C(=O)OC(C)(C)C(O)COc1c2occc2cc2ccc(=O)oc12 +542331,C/C=C(/C)C(=O)OC(C)(C)C(O)COc1c2oc(=O)ccc2cc2c1occ2,369.13327,[M+H-H2O]+,15.0,test,C/C=C(/C)C(=O)OC(C)(C)C(O)COc1c2occc2cc2ccc(=O)oc12 +542332,C/C=C(/C)C(=O)OC(C)(C)C(O)COc1c2oc(=O)ccc2cc2c1occ2,369.13327,[M+H-H2O]+,20.0,test,C/C=C(/C)C(=O)OC(C)(C)C(O)COc1c2occc2cc2ccc(=O)oc12 +542333,C/C=C(/C)C(=O)OC(C)(C)C(O)COc1c2oc(=O)ccc2cc2c1occ2,387.14383,[M+H]+,20.0,test,C/C=C(/C)C(=O)OC(C)(C)C(O)COc1c2occc2cc2ccc(=O)oc12 +542334,C/C=C(/C)C(=O)OC(C)(C)C(O)COc1c2oc(=O)ccc2cc2c1occ2,387.14383,[M+H]+,20.0,test,C/C=C(/C)C(=O)OC(C)(C)C(O)COc1c2occc2cc2ccc(=O)oc12 +542335,C/C=C(/C)C(=O)OC(C)(C)C(O)COc1c2oc(=O)ccc2cc2c1occ2,387.14383,[M+H]+,60.0,test,C/C=C(/C)C(=O)OC(C)(C)C(O)COc1c2occc2cc2ccc(=O)oc12 +542336,C/C=C(/C)C(=O)OC(C)(C)C(O)COc1c2oc(=O)ccc2cc2c1occ2,387.14383,[M+H]+,15.0,test,C/C=C(/C)C(=O)OC(C)(C)C(O)COc1c2occc2cc2ccc(=O)oc12 +542337,C/C=C(/C)C(=O)OC(C)(C)C(O)COc1c2oc(=O)ccc2cc2c1occ2,387.14383,[M+H]+,20.0,test,C/C=C(/C)C(=O)OC(C)(C)C(O)COc1c2occc2cc2ccc(=O)oc12 +542338,C/C=C(/C)C(=O)OC(C)(C)C(O)COc1c2oc(=O)ccc2cc2c1occ2,404.17038,[M+NH4]+,20.0,test,C/C=C(/C)C(=O)OC(C)(C)C(O)COc1c2occc2cc2ccc(=O)oc12 +542339,C/C=C(/C)C(=O)OC(C)(C)C(O)COc1c2oc(=O)ccc2cc2c1occ2,404.17038,[M+NH4]+,20.0,test,C/C=C(/C)C(=O)OC(C)(C)C(O)COc1c2occc2cc2ccc(=O)oc12 +542340,C/C=C(/C)C(=O)OC(C)(C)C(O)COc1c2oc(=O)ccc2cc2c1occ2,404.17038,[M+NH4]+,60.0,test,C/C=C(/C)C(=O)OC(C)(C)C(O)COc1c2occc2cc2ccc(=O)oc12 +542341,C/C=C(/C)C(=O)OC(C)(C)C(O)COc1c2oc(=O)ccc2cc2c1occ2,404.17038,[M+NH4]+,15.0,test,C/C=C(/C)C(=O)OC(C)(C)C(O)COc1c2occc2cc2ccc(=O)oc12 +542342,C/C=C(/C)C(=O)OC(C)(C)C(O)COc1c2oc(=O)ccc2cc2c1occ2,404.17038,[M+NH4]+,20.0,test,C/C=C(/C)C(=O)OC(C)(C)C(O)COc1c2occc2cc2ccc(=O)oc12 +542343,C/C=C(/C)C(=O)OC(C)(C)C(O)COc1c2oc(=O)ccc2cc2c1occ2,409.12577,[M+Na]+,20.0,test,C/C=C(/C)C(=O)OC(C)(C)C(O)COc1c2occc2cc2ccc(=O)oc12 +542344,C/C=C(/C)C(=O)OC(C)(C)C(O)COc1c2oc(=O)ccc2cc2c1occ2,409.12577,[M+Na]+,20.0,test,C/C=C(/C)C(=O)OC(C)(C)C(O)COc1c2occc2cc2ccc(=O)oc12 +542345,C/C=C(/C)C(=O)OC(C)(C)C(O)COc1c2oc(=O)ccc2cc2c1occ2,409.12577,[M+Na]+,60.0,test,C/C=C(/C)C(=O)OC(C)(C)C(O)COc1c2occc2cc2ccc(=O)oc12 +542346,C/C=C(/C)C(=O)OC(C)(C)C(O)COc1c2oc(=O)ccc2cc2c1occ2,409.12577,[M+Na]+,30.0,test,C/C=C(/C)C(=O)OC(C)(C)C(O)COc1c2occc2cc2ccc(=O)oc12 +542347,C/C=C(/C)C(=O)OC(C)(C)C(O)COc1c2oc(=O)ccc2cc2c1occ2,409.12577,[M+Na]+,20.0,test,C/C=C(/C)C(=O)OC(C)(C)C(O)COc1c2occc2cc2ccc(=O)oc12 +542348,C/C=C(/C)C(=O)O[C@H]1[C@@H](OC(C)=O)c2c(ccc3ccc(=O)oc23)OC1(C)C,404.17038,[M+NH4]+,20.0,test,C/C=C(/C)C(=O)O[C@H]1[C@@H](OC(C)=O)c2c(ccc3ccc(=O)oc23)OC1(C)C +542349,C/C=C(/C)C(=O)O[C@H]1[C@@H](OC(C)=O)c2c(ccc3ccc(=O)oc23)OC1(C)C,404.17038,[M+NH4]+,20.0,test,C/C=C(/C)C(=O)O[C@H]1[C@@H](OC(C)=O)c2c(ccc3ccc(=O)oc23)OC1(C)C +542350,C/C=C(/C)C(=O)O[C@H]1[C@@H](OC(C)=O)c2c(ccc3ccc(=O)oc23)OC1(C)C,404.17038,[M+NH4]+,60.0,test,C/C=C(/C)C(=O)O[C@H]1[C@@H](OC(C)=O)c2c(ccc3ccc(=O)oc23)OC1(C)C +542351,C/C=C(/C)C(=O)O[C@H]1[C@@H](OC(C)=O)c2c(ccc3ccc(=O)oc23)OC1(C)C,404.17038,[M+NH4]+,15.0,test,C/C=C(/C)C(=O)O[C@H]1[C@@H](OC(C)=O)c2c(ccc3ccc(=O)oc23)OC1(C)C +542352,C/C=C(/C)C(=O)O[C@H]1[C@@H](OC(C)=O)c2c(ccc3ccc(=O)oc23)OC1(C)C,404.17038,[M+NH4]+,20.0,test,C/C=C(/C)C(=O)O[C@H]1[C@@H](OC(C)=O)c2c(ccc3ccc(=O)oc23)OC1(C)C +542353,C/C=C(/C)C(=O)O[C@H]1[C@@H](OC(C)=O)c2c(ccc3ccc(=O)oc23)OC1(C)C,409.12577,[M+Na]+,20.0,test,C/C=C(/C)C(=O)O[C@H]1[C@@H](OC(C)=O)c2c(ccc3ccc(=O)oc23)OC1(C)C +542354,C/C=C(/C)C(=O)O[C@H]1[C@@H](OC(C)=O)c2c(ccc3ccc(=O)oc23)OC1(C)C,409.12577,[M+Na]+,20.0,test,C/C=C(/C)C(=O)O[C@H]1[C@@H](OC(C)=O)c2c(ccc3ccc(=O)oc23)OC1(C)C +542355,C/C=C(/C)C(=O)O[C@H]1[C@@H](OC(C)=O)c2c(ccc3ccc(=O)oc23)OC1(C)C,409.12577,[M+Na]+,60.0,test,C/C=C(/C)C(=O)O[C@H]1[C@@H](OC(C)=O)c2c(ccc3ccc(=O)oc23)OC1(C)C +542356,C/C=C(/C)C(=O)O[C@H]1[C@@H](OC(C)=O)c2c(ccc3ccc(=O)oc23)OC1(C)C,409.12577,[M+Na]+,30.0,test,C/C=C(/C)C(=O)O[C@H]1[C@@H](OC(C)=O)c2c(ccc3ccc(=O)oc23)OC1(C)C +542357,C/C=C(/C)C(=O)O[C@H]1[C@@H](OC(C)=O)c2c(ccc3ccc(=O)oc23)OC1(C)C,409.12577,[M+Na]+,20.0,test,C/C=C(/C)C(=O)O[C@H]1[C@@H](OC(C)=O)c2c(ccc3ccc(=O)oc23)OC1(C)C +542358,COc1c(OC)cc(-c2cc(=O)c3c(o2)c(OC)c(OC)c(OC)c3OC)cc1,403.13874,[M+H]+,20.0,test,COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2)cc1OC +542359,COc1c(OC)cc(-c2cc(=O)c3c(o2)c(OC)c(OC)c(OC)c3OC)cc1,403.13874,[M+H]+,20.0,test,COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2)cc1OC +542360,COc1c(OC)cc(-c2cc(=O)c3c(o2)c(OC)c(OC)c(OC)c3OC)cc1,403.13874,[M+H]+,60.0,test,COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2)cc1OC +542361,COc1c(OC)cc(-c2cc(=O)c3c(o2)c(OC)c(OC)c(OC)c3OC)cc1,403.13874,[M+H]+,20.0,test,COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2)cc1OC +542362,COc1c(OC)cc(-c2cc(=O)c3c(o2)c(OC)c(OC)c(OC)c3OC)cc1,403.13874,[M+H]+,45.0,test,COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2)cc1OC +542363,Cc1cc2c(cc1)N(C(=O)Cc1ccc(Cl)cc1)C1CCN(C)CC21,355.15717,[M+H]+,20.0,test,Cc1ccc2c(c1)C1CN(C)CCC1N2C(=O)Cc1ccc(Cl)cc1 +542364,Cc1cc2c(cc1)N(C(=O)Cc1ccc(Cl)cc1)C1CCN(C)CC21,355.15717,[M+H]+,20.0,test,Cc1ccc2c(c1)C1CN(C)CCC1N2C(=O)Cc1ccc(Cl)cc1 +542365,Cc1cc2c(cc1)N(C(=O)Cc1ccc(Cl)cc1)C1CCN(C)CC21,355.15717,[M+H]+,60.0,test,Cc1ccc2c(c1)C1CN(C)CCC1N2C(=O)Cc1ccc(Cl)cc1 +542366,Cc1cc2c(cc1)N(C(=O)Cc1ccc(Cl)cc1)C1CCN(C)CC21,355.15717,[M+H]+,20.0,test,Cc1ccc2c(c1)C1CN(C)CCC1N2C(=O)Cc1ccc(Cl)cc1 +542367,Cc1cc2c(cc1)N(C(=O)Cc1ccc(Cl)cc1)C1CCN(C)CC21,355.15717,[M+H]+,45.0,test,Cc1ccc2c(c1)C1CN(C)CCC1N2C(=O)Cc1ccc(Cl)cc1 +542368,Cc1cc2c(cc1)N(C(=O)Cc1ccc(Cl)cc1)C1CCN(C)CC21,355.15717,[M+H]+,60.0,test,Cc1ccc2c(c1)C1CN(C)CCC1N2C(=O)Cc1ccc(Cl)cc1 +542369,Cc1cc2c(cc1)N(C(=O)Cc1ccc(Cl)cc1)C1CCN(C)CC21,355.15717,[M+H]+,20.0,test,Cc1ccc2c(c1)C1CN(C)CCC1N2C(=O)Cc1ccc(Cl)cc1 +542370,Cc1cc2c(cc1)N(C(=O)Cc1ccc(Cl)cc1)C1CCN(C)CC21,355.15717,[M+H]+,45.0,test,Cc1ccc2c(c1)C1CN(C)CCC1N2C(=O)Cc1ccc(Cl)cc1 +542371,CN1CCN(C2=C(c3ccccc3)CCOc3c2ccc(Cl)c3)CC1,355.15717,[M+H]+,20.0,test,CN1CCN(C2=C(c3ccccc3)CCOc3cc(Cl)ccc32)CC1 +542372,CN1CCN(C2=C(c3ccccc3)CCOc3c2ccc(Cl)c3)CC1,355.15717,[M+H]+,20.0,test,CN1CCN(C2=C(c3ccccc3)CCOc3cc(Cl)ccc32)CC1 +542373,CN1CCN(C2=C(c3ccccc3)CCOc3c2ccc(Cl)c3)CC1,355.15717,[M+H]+,60.0,test,CN1CCN(C2=C(c3ccccc3)CCOc3cc(Cl)ccc32)CC1 +542374,CN1CCN(C2=C(c3ccccc3)CCOc3c2ccc(Cl)c3)CC1,355.15717,[M+H]+,15.0,test,CN1CCN(C2=C(c3ccccc3)CCOc3cc(Cl)ccc32)CC1 +542375,CN1CCN(C2=C(c3ccccc3)CCOc3c2ccc(Cl)c3)CC1,355.15717,[M+H]+,20.0,test,CN1CCN(C2=C(c3ccccc3)CCOc3cc(Cl)ccc32)CC1 +542376,CC(C)CC(=O)NCC(c1ccccc1Cl)c1c[nH]c2ccccc12,353.14262,[M-H]-,20.0,test,CC(C)CC(=O)NCC(c1ccccc1Cl)c1c[nH]c2ccccc12 +542377,CC(C)CC(=O)NCC(c1ccccc1Cl)c1c[nH]c2ccccc12,353.14262,[M-H]-,20.0,test,CC(C)CC(=O)NCC(c1ccccc1Cl)c1c[nH]c2ccccc12 +542378,CC(C)CC(=O)NCC(c1ccccc1Cl)c1c[nH]c2ccccc12,353.14262,[M-H]-,60.0,test,CC(C)CC(=O)NCC(c1ccccc1Cl)c1c[nH]c2ccccc12 +542379,CC(C)CC(=O)NCC(c1ccccc1Cl)c1c[nH]c2ccccc12,353.14262,[M-H]-,30.0,test,CC(C)CC(=O)NCC(c1ccccc1Cl)c1c[nH]c2ccccc12 +542380,CC(C)CC(=O)NCC(c1ccccc1Cl)c1c[nH]c2ccccc12,353.14262,[M-H]-,20.0,test,CC(C)CC(=O)NCC(c1ccccc1Cl)c1c[nH]c2ccccc12 +542381,CC(C)CC(=O)NCC(c1ccccc1Cl)c1c[nH]c2ccccc12,399.14809,[M+FA]-,20.0,test,CC(C)CC(=O)NCC(c1ccccc1Cl)c1c[nH]c2ccccc12 +542382,CC(C)CC(=O)NCC(c1ccccc1Cl)c1c[nH]c2ccccc12,399.14809,[M+FA]-,20.0,test,CC(C)CC(=O)NCC(c1ccccc1Cl)c1c[nH]c2ccccc12 +542383,CC(C)CC(=O)NCC(c1ccccc1Cl)c1c[nH]c2ccccc12,399.14809,[M+FA]-,60.0,test,CC(C)CC(=O)NCC(c1ccccc1Cl)c1c[nH]c2ccccc12 +542384,CC(C)CC(=O)NCC(c1ccccc1Cl)c1c[nH]c2ccccc12,399.14809,[M+FA]-,15.0,test,CC(C)CC(=O)NCC(c1ccccc1Cl)c1c[nH]c2ccccc12 +542385,CC(C)CC(=O)NCC(c1ccccc1Cl)c1c[nH]c2ccccc12,399.14809,[M+FA]-,20.0,test,CC(C)CC(=O)NCC(c1ccccc1Cl)c1c[nH]c2ccccc12 +542386,CC(C)CC(=O)NCC(c1ccccc1Cl)c1c[nH]c2ccccc12,355.15717,[M+H]+,20.0,test,CC(C)CC(=O)NCC(c1ccccc1Cl)c1c[nH]c2ccccc12 +542387,CC(C)CC(=O)NCC(c1ccccc1Cl)c1c[nH]c2ccccc12,355.15717,[M+H]+,20.0,test,CC(C)CC(=O)NCC(c1ccccc1Cl)c1c[nH]c2ccccc12 +542388,CC(C)CC(=O)NCC(c1ccccc1Cl)c1c[nH]c2ccccc12,355.15717,[M+H]+,15.0,test,CC(C)CC(=O)NCC(c1ccccc1Cl)c1c[nH]c2ccccc12 +542389,CC(C)CC(=O)NCC(c1ccccc1Cl)c1c[nH]c2ccccc12,355.15717,[M+H]+,60.0,test,CC(C)CC(=O)NCC(c1ccccc1Cl)c1c[nH]c2ccccc12 +542390,CC(C)CC(=O)NCC(c1ccccc1Cl)c1c[nH]c2ccccc12,355.15717,[M+H]+,30.0,test,CC(C)CC(=O)NCC(c1ccccc1Cl)c1c[nH]c2ccccc12 +542391,CC(C)CC(=O)NCC(c1ccccc1Cl)c1c[nH]c2ccccc12,355.15717,[M+H]+,20.0,test,CC(C)CC(=O)NCC(c1ccccc1Cl)c1c[nH]c2ccccc12 +542392,CC(C)CC(=O)NCC(c1ccccc1Cl)c1c[nH]c2ccccc12,355.15717,[M+H]+,60.0,test,CC(C)CC(=O)NCC(c1ccccc1Cl)c1c[nH]c2ccccc12 +542393,CC(C)CC(=O)NCC(c1ccccc1Cl)c1c[nH]c2ccccc12,355.15717,[M+H]+,20.0,test,CC(C)CC(=O)NCC(c1ccccc1Cl)c1c[nH]c2ccccc12 +542394,CC(C)(C)c1ccc(C2CC2C(=O)N/N=C/c2cccc(F)c2)cc1,337.17217,[M-H]-,20.0,test,CC(C)(C)c1ccc(C2CC2C(=O)N/N=C/c2cccc(F)c2)cc1 +542395,CC(C)(C)c1ccc(C2CC2C(=O)N/N=C/c2cccc(F)c2)cc1,337.17217,[M-H]-,20.0,test,CC(C)(C)c1ccc(C2CC2C(=O)N/N=C/c2cccc(F)c2)cc1 +542396,CC(C)(C)c1ccc(C2CC2C(=O)N/N=C/c2cccc(F)c2)cc1,337.17217,[M-H]-,45.0,test,CC(C)(C)c1ccc(C2CC2C(=O)N/N=C/c2cccc(F)c2)cc1 +542397,CC(C)(C)c1ccc(C2CC2C(=O)N/N=C/c2cccc(F)c2)cc1,337.17217,[M-H]-,60.0,test,CC(C)(C)c1ccc(C2CC2C(=O)N/N=C/c2cccc(F)c2)cc1 +542398,CC(C)(C)c1ccc(C2CC2C(=O)N/N=C/c2cccc(F)c2)cc1,337.17217,[M-H]-,20.0,test,CC(C)(C)c1ccc(C2CC2C(=O)N/N=C/c2cccc(F)c2)cc1 +542399,CC(C)(C)c1ccc(C2CC2C(=O)N/N=C/c2cccc(F)c2)cc1,339.18672,[M+H]+,20.0,test,CC(C)(C)c1ccc(C2CC2C(=O)N/N=C/c2cccc(F)c2)cc1 +542400,CC(C)(C)c1ccc(C2CC2C(=O)N/N=C/c2cccc(F)c2)cc1,339.18672,[M+H]+,20.0,test,CC(C)(C)c1ccc(C2CC2C(=O)N/N=C/c2cccc(F)c2)cc1 +542401,CC(C)(C)c1ccc(C2CC2C(=O)N/N=C/c2cccc(F)c2)cc1,339.18672,[M+H]+,60.0,test,CC(C)(C)c1ccc(C2CC2C(=O)N/N=C/c2cccc(F)c2)cc1 +542402,CC(C)(C)c1ccc(C2CC2C(=O)N/N=C/c2cccc(F)c2)cc1,339.18672,[M+H]+,30.0,test,CC(C)(C)c1ccc(C2CC2C(=O)N/N=C/c2cccc(F)c2)cc1 +542403,CC(C)(C)c1ccc(C2CC2C(=O)N/N=C/c2cccc(F)c2)cc1,339.18672,[M+H]+,20.0,test,CC(C)(C)c1ccc(C2CC2C(=O)N/N=C/c2cccc(F)c2)cc1 +542404,CC(c1ccccc1F)N1CCC(C(=O)Nc2cc3c(cc2)OCO3)CC1,369.16199,[M-H]-,20.0,test,CC(c1ccccc1F)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1 +542405,CC(c1ccccc1F)N1CCC(C(=O)Nc2cc3c(cc2)OCO3)CC1,369.16199,[M-H]-,20.0,test,CC(c1ccccc1F)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1 +542406,CC(c1ccccc1F)N1CCC(C(=O)Nc2cc3c(cc2)OCO3)CC1,369.16199,[M-H]-,60.0,test,CC(c1ccccc1F)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1 +542407,CC(c1ccccc1F)N1CCC(C(=O)Nc2cc3c(cc2)OCO3)CC1,369.16199,[M-H]-,45.0,test,CC(c1ccccc1F)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1 +542408,CC(c1ccccc1F)N1CCC(C(=O)Nc2cc3c(cc2)OCO3)CC1,415.16747,[M+FA]-,20.0,test,CC(c1ccccc1F)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1 +542409,CC(c1ccccc1F)N1CCC(C(=O)Nc2cc3c(cc2)OCO3)CC1,415.16747,[M+FA]-,20.0,test,CC(c1ccccc1F)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1 +542410,CC(c1ccccc1F)N1CCC(C(=O)Nc2cc3c(cc2)OCO3)CC1,415.16747,[M+FA]-,60.0,test,CC(c1ccccc1F)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1 +542411,CC(c1ccccc1F)N1CCC(C(=O)Nc2cc3c(cc2)OCO3)CC1,415.16747,[M+FA]-,15.0,test,CC(c1ccccc1F)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1 +542412,CC(c1ccccc1F)N1CCC(C(=O)Nc2cc3c(cc2)OCO3)CC1,415.16747,[M+FA]-,20.0,test,CC(c1ccccc1F)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1 +542413,CC(c1ccccc1F)N1CCC(C(=O)Nc2cc3c(cc2)OCO3)CC1,371.17655,[M+H]+,20.0,test,CC(c1ccccc1F)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1 +542414,CC(c1ccccc1F)N1CCC(C(=O)Nc2cc3c(cc2)OCO3)CC1,371.17655,[M+H]+,20.0,test,CC(c1ccccc1F)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1 +542415,CC(c1ccccc1F)N1CCC(C(=O)Nc2cc3c(cc2)OCO3)CC1,371.17655,[M+H]+,60.0,test,CC(c1ccccc1F)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1 +542416,CC(c1ccccc1F)N1CCC(C(=O)Nc2cc3c(cc2)OCO3)CC1,371.17655,[M+H]+,30.0,test,CC(c1ccccc1F)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1 +542417,CC(c1ccccc1F)N1CCC(C(=O)Nc2cc3c(cc2)OCO3)CC1,371.17655,[M+H]+,20.0,test,CC(c1ccccc1F)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1 +542418,CC(c1ccccc1F)N1CCC(C(=O)Nc2cc3c(cc2)OCO3)CC1,371.17655,[M+H]+,60.0,test,CC(c1ccccc1F)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1 +542419,CC(c1ccccc1F)N1CCC(C(=O)Nc2cc3c(cc2)OCO3)CC1,371.17655,[M+H]+,30.0,test,CC(c1ccccc1F)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1 +542420,CC(c1ccccc1F)N1CCC(C(=O)Nc2cc3c(cc2)OCO3)CC1,371.17655,[M+H]+,20.0,test,CC(c1ccccc1F)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1 +542421,Cc1c(C(=O)N2CC(C3CCOCC3)C2)sc(NC(=O)c2cc(F)ccc2)c1,401.13407,[M-H]-,20.0,test,Cc1cc(NC(=O)c2cccc(F)c2)sc1C(=O)N1CC(C2CCOCC2)C1 +542422,Cc1c(C(=O)N2CC(C3CCOCC3)C2)sc(NC(=O)c2cc(F)ccc2)c1,401.13407,[M-H]-,20.0,test,Cc1cc(NC(=O)c2cccc(F)c2)sc1C(=O)N1CC(C2CCOCC2)C1 +542423,Cc1c(C(=O)N2CC(C3CCOCC3)C2)sc(NC(=O)c2cc(F)ccc2)c1,401.13407,[M-H]-,60.0,test,Cc1cc(NC(=O)c2cccc(F)c2)sc1C(=O)N1CC(C2CCOCC2)C1 +542424,Cc1c(C(=O)N2CC(C3CCOCC3)C2)sc(NC(=O)c2cc(F)ccc2)c1,401.13407,[M-H]-,20.0,test,Cc1cc(NC(=O)c2cccc(F)c2)sc1C(=O)N1CC(C2CCOCC2)C1 +542425,Cc1c(C(=O)N2CC(C3CCOCC3)C2)sc(NC(=O)c2cc(F)ccc2)c1,401.13407,[M-H]-,60.0,test,Cc1cc(NC(=O)c2cccc(F)c2)sc1C(=O)N1CC(C2CCOCC2)C1 +542426,Cc1c(C(=O)N2CC(C3CCOCC3)C2)sc(NC(=O)c2cc(F)ccc2)c1,401.13407,[M-H]-,20.0,test,Cc1cc(NC(=O)c2cccc(F)c2)sc1C(=O)N1CC(C2CCOCC2)C1 +542427,Cc1c(C(=O)N2CC(C3CCOCC3)C2)sc(NC(=O)c2cc(F)ccc2)c1,403.14862,[M+H]+,20.0,test,Cc1cc(NC(=O)c2cccc(F)c2)sc1C(=O)N1CC(C2CCOCC2)C1 +542428,Cc1c(C(=O)N2CC(C3CCOCC3)C2)sc(NC(=O)c2cc(F)ccc2)c1,403.14862,[M+H]+,20.0,test,Cc1cc(NC(=O)c2cccc(F)c2)sc1C(=O)N1CC(C2CCOCC2)C1 +542429,Cc1c(C(=O)N2CC(C3CCOCC3)C2)sc(NC(=O)c2cc(F)ccc2)c1,403.14862,[M+H]+,60.0,test,Cc1cc(NC(=O)c2cccc(F)c2)sc1C(=O)N1CC(C2CCOCC2)C1 +542430,Cc1c(C(=O)N2CC(C3CCOCC3)C2)sc(NC(=O)c2cc(F)ccc2)c1,403.14862,[M+H]+,30.0,test,Cc1cc(NC(=O)c2cccc(F)c2)sc1C(=O)N1CC(C2CCOCC2)C1 +542431,Cc1c(C(=O)N2CC(C3CCOCC3)C2)sc(NC(=O)c2cc(F)ccc2)c1,403.14862,[M+H]+,20.0,test,Cc1cc(NC(=O)c2cccc(F)c2)sc1C(=O)N1CC(C2CCOCC2)C1 +542432,Cc1c(C(=O)N2CC(C3CCOCC3)C2)sc(NC(=O)c2cc(F)ccc2)c1,403.14862,[M+H]+,60.0,test,Cc1cc(NC(=O)c2cccc(F)c2)sc1C(=O)N1CC(C2CCOCC2)C1 +542433,Cc1c(C(=O)N2CC(C3CCOCC3)C2)sc(NC(=O)c2cc(F)ccc2)c1,403.14862,[M+H]+,30.0,test,Cc1cc(NC(=O)c2cccc(F)c2)sc1C(=O)N1CC(C2CCOCC2)C1 +542434,Cc1c(C(=O)N2CC(C3CCOCC3)C2)sc(NC(=O)c2cc(F)ccc2)c1,403.14862,[M+H]+,20.0,test,Cc1cc(NC(=O)c2cccc(F)c2)sc1C(=O)N1CC(C2CCOCC2)C1 +542435,CC1CN(C(=O)NCc2cnc(-n3ccnc3)cc2)CC(c2ccccc2)O1,376.1779,[M-H]-,20.0,test,CC1CN(C(=O)NCc2ccc(-n3ccnc3)nc2)CC(c2ccccc2)O1 +542436,CC1CN(C(=O)NCc2cnc(-n3ccnc3)cc2)CC(c2ccccc2)O1,376.1779,[M-H]-,20.0,test,CC1CN(C(=O)NCc2ccc(-n3ccnc3)nc2)CC(c2ccccc2)O1 +542437,CC1CN(C(=O)NCc2cnc(-n3ccnc3)cc2)CC(c2ccccc2)O1,376.1779,[M-H]-,60.0,test,CC1CN(C(=O)NCc2ccc(-n3ccnc3)nc2)CC(c2ccccc2)O1 +542438,CC1CN(C(=O)NCc2cnc(-n3ccnc3)cc2)CC(c2ccccc2)O1,376.1779,[M-H]-,30.0,test,CC1CN(C(=O)NCc2ccc(-n3ccnc3)nc2)CC(c2ccccc2)O1 +542439,CC1CN(C(=O)NCc2cnc(-n3ccnc3)cc2)CC(c2ccccc2)O1,376.1779,[M-H]-,20.0,test,CC1CN(C(=O)NCc2ccc(-n3ccnc3)nc2)CC(c2ccccc2)O1 +542440,CC1CN(C(=O)NCc2cnc(-n3ccnc3)cc2)CC(c2ccccc2)O1,422.18338,[M+FA]-,20.0,test,CC1CN(C(=O)NCc2ccc(-n3ccnc3)nc2)CC(c2ccccc2)O1 +542441,CC1CN(C(=O)NCc2cnc(-n3ccnc3)cc2)CC(c2ccccc2)O1,422.18338,[M+FA]-,20.0,test,CC1CN(C(=O)NCc2ccc(-n3ccnc3)nc2)CC(c2ccccc2)O1 +542442,CC1CN(C(=O)NCc2cnc(-n3ccnc3)cc2)CC(c2ccccc2)O1,422.18338,[M+FA]-,60.0,test,CC1CN(C(=O)NCc2ccc(-n3ccnc3)nc2)CC(c2ccccc2)O1 +542443,CC1CN(C(=O)NCc2cnc(-n3ccnc3)cc2)CC(c2ccccc2)O1,422.18338,[M+FA]-,15.0,test,CC1CN(C(=O)NCc2ccc(-n3ccnc3)nc2)CC(c2ccccc2)O1 +542444,CC1CN(C(=O)NCc2cnc(-n3ccnc3)cc2)CC(c2ccccc2)O1,422.18338,[M+FA]-,20.0,test,CC1CN(C(=O)NCc2ccc(-n3ccnc3)nc2)CC(c2ccccc2)O1 +542445,Cc1c(C(=O)NC(C)c2cc3c(cc2)NC(=O)CC3)cc2c(C)nn(C)c2n1,376.1779,[M-H]-,20.0,test,Cc1nc2c(cc1C(=O)NC(C)c1ccc3c(c1)CCC(=O)N3)c(C)nn2C +542446,Cc1c(C(=O)NC(C)c2cc3c(cc2)NC(=O)CC3)cc2c(C)nn(C)c2n1,376.1779,[M-H]-,20.0,test,Cc1nc2c(cc1C(=O)NC(C)c1ccc3c(c1)CCC(=O)N3)c(C)nn2C +542447,Cc1c(C(=O)NC(C)c2cc3c(cc2)NC(=O)CC3)cc2c(C)nn(C)c2n1,376.1779,[M-H]-,60.0,test,Cc1nc2c(cc1C(=O)NC(C)c1ccc3c(c1)CCC(=O)N3)c(C)nn2C +542448,Cc1c(C(=O)NC(C)c2cc3c(cc2)NC(=O)CC3)cc2c(C)nn(C)c2n1,376.1779,[M-H]-,30.0,test,Cc1nc2c(cc1C(=O)NC(C)c1ccc3c(c1)CCC(=O)N3)c(C)nn2C +542449,Cc1c(C(=O)NC(C)c2cc3c(cc2)NC(=O)CC3)cc2c(C)nn(C)c2n1,376.1779,[M-H]-,20.0,test,Cc1nc2c(cc1C(=O)NC(C)c1ccc3c(c1)CCC(=O)N3)c(C)nn2C +542450,Cc1c(C(=O)NC(C)c2cc3c(cc2)NC(=O)CC3)cc2c(C)nn(C)c2n1,422.18338,[M+FA]-,20.0,test,Cc1nc2c(cc1C(=O)NC(C)c1ccc3c(c1)CCC(=O)N3)c(C)nn2C +542451,Cc1c(C(=O)NC(C)c2cc3c(cc2)NC(=O)CC3)cc2c(C)nn(C)c2n1,422.18338,[M+FA]-,20.0,test,Cc1nc2c(cc1C(=O)NC(C)c1ccc3c(c1)CCC(=O)N3)c(C)nn2C +542452,Cc1c(C(=O)NC(C)c2cc3c(cc2)NC(=O)CC3)cc2c(C)nn(C)c2n1,422.18338,[M+FA]-,60.0,test,Cc1nc2c(cc1C(=O)NC(C)c1ccc3c(c1)CCC(=O)N3)c(C)nn2C +542453,Cc1c(C(=O)NC(C)c2cc3c(cc2)NC(=O)CC3)cc2c(C)nn(C)c2n1,422.18338,[M+FA]-,15.0,test,Cc1nc2c(cc1C(=O)NC(C)c1ccc3c(c1)CCC(=O)N3)c(C)nn2C +542454,Cc1c(C(=O)NC(C)c2cc3c(cc2)NC(=O)CC3)cc2c(C)nn(C)c2n1,422.18338,[M+FA]-,20.0,test,Cc1nc2c(cc1C(=O)NC(C)c1ccc3c(c1)CCC(=O)N3)c(C)nn2C +542455,Cc1c(C(=O)NC(C)c2cc3c(cc2)NC(=O)CC3)cc2c(C)nn(C)c2n1,422.18338,[M+FA]-,60.0,test,Cc1nc2c(cc1C(=O)NC(C)c1ccc3c(c1)CCC(=O)N3)c(C)nn2C +542456,Cc1c(C(=O)NC(C)c2cc3c(cc2)NC(=O)CC3)cc2c(C)nn(C)c2n1,422.18338,[M+FA]-,15.0,test,Cc1nc2c(cc1C(=O)NC(C)c1ccc3c(c1)CCC(=O)N3)c(C)nn2C +542457,Cc1c(C(=O)NC(C)c2cc3c(cc2)NC(=O)CC3)cc2c(C)nn(C)c2n1,422.18338,[M+FA]-,20.0,test,Cc1nc2c(cc1C(=O)NC(C)c1ccc3c(c1)CCC(=O)N3)c(C)nn2C +542458,Cc1c(CCNC(=O)Nc2cccc(-c3n[nH]c4c3COCC4)c2)ccnc1,376.1779,[M-H]-,20.0,test,Cc1cnccc1CCNC(=O)Nc1cccc(-c2n[nH]c3c2COCC3)c1 +542459,Cc1c(CCNC(=O)Nc2cccc(-c3n[nH]c4c3COCC4)c2)ccnc1,376.1779,[M-H]-,20.0,test,Cc1cnccc1CCNC(=O)Nc1cccc(-c2n[nH]c3c2COCC3)c1 +542460,Cc1c(CCNC(=O)Nc2cccc(-c3n[nH]c4c3COCC4)c2)ccnc1,376.1779,[M-H]-,60.0,test,Cc1cnccc1CCNC(=O)Nc1cccc(-c2n[nH]c3c2COCC3)c1 +542461,Cc1c(CCNC(=O)Nc2cccc(-c3n[nH]c4c3COCC4)c2)ccnc1,376.1779,[M-H]-,15.0,test,Cc1cnccc1CCNC(=O)Nc1cccc(-c2n[nH]c3c2COCC3)c1 +542462,Cc1c(CCNC(=O)Nc2cccc(-c3n[nH]c4c3COCC4)c2)ccnc1,376.1779,[M-H]-,20.0,test,Cc1cnccc1CCNC(=O)Nc1cccc(-c2n[nH]c3c2COCC3)c1 +542463,Cc1c(CCNC(=O)Nc2cccc(-c3n[nH]c4c3COCC4)c2)ccnc1,422.18338,[M+FA]-,20.0,test,Cc1cnccc1CCNC(=O)Nc1cccc(-c2n[nH]c3c2COCC3)c1 +542464,Cc1c(CCNC(=O)Nc2cccc(-c3n[nH]c4c3COCC4)c2)ccnc1,422.18338,[M+FA]-,20.0,test,Cc1cnccc1CCNC(=O)Nc1cccc(-c2n[nH]c3c2COCC3)c1 +542465,Cc1c(CCNC(=O)Nc2cccc(-c3n[nH]c4c3COCC4)c2)ccnc1,422.18338,[M+FA]-,60.0,test,Cc1cnccc1CCNC(=O)Nc1cccc(-c2n[nH]c3c2COCC3)c1 +542466,Cc1c(CCNC(=O)Nc2cccc(-c3n[nH]c4c3COCC4)c2)ccnc1,422.18338,[M+FA]-,15.0,test,Cc1cnccc1CCNC(=O)Nc1cccc(-c2n[nH]c3c2COCC3)c1 +542467,Cc1c(CCNC(=O)Nc2cccc(-c3n[nH]c4c3COCC4)c2)ccnc1,422.18338,[M+FA]-,20.0,test,Cc1cnccc1CCNC(=O)Nc1cccc(-c2n[nH]c3c2COCC3)c1 +542468,Cc1c(C(=O)NC(C)c2cc3c(cc2)NC(=O)CC3)cc2c(C)nn(C)c2n1,378.19245,[M+H]+,20.0,test,Cc1nc2c(cc1C(=O)NC(C)c1ccc3c(c1)CCC(=O)N3)c(C)nn2C +542469,Cc1c(C(=O)NC(C)c2cc3c(cc2)NC(=O)CC3)cc2c(C)nn(C)c2n1,378.19245,[M+H]+,20.0,test,Cc1nc2c(cc1C(=O)NC(C)c1ccc3c(c1)CCC(=O)N3)c(C)nn2C +542470,Cc1c(C(=O)NC(C)c2cc3c(cc2)NC(=O)CC3)cc2c(C)nn(C)c2n1,378.19245,[M+H]+,60.0,test,Cc1nc2c(cc1C(=O)NC(C)c1ccc3c(c1)CCC(=O)N3)c(C)nn2C +542471,Cc1c(C(=O)NC(C)c2cc3c(cc2)NC(=O)CC3)cc2c(C)nn(C)c2n1,378.19245,[M+H]+,20.0,test,Cc1nc2c(cc1C(=O)NC(C)c1ccc3c(c1)CCC(=O)N3)c(C)nn2C +542472,Cc1c(C(=O)NC(C)c2cc3c(cc2)NC(=O)CC3)cc2c(C)nn(C)c2n1,378.19245,[M+H]+,45.0,test,Cc1nc2c(cc1C(=O)NC(C)c1ccc3c(c1)CCC(=O)N3)c(C)nn2C +542473,Cc1c(C(=O)NC(C)c2cc3c(cc2)NC(=O)CC3)cc2c(C)nn(C)c2n1,378.19245,[M+H]+,60.0,test,Cc1nc2c(cc1C(=O)NC(C)c1ccc3c(c1)CCC(=O)N3)c(C)nn2C +542474,Cc1c(C(=O)NC(C)c2cc3c(cc2)NC(=O)CC3)cc2c(C)nn(C)c2n1,378.19245,[M+H]+,20.0,test,Cc1nc2c(cc1C(=O)NC(C)c1ccc3c(c1)CCC(=O)N3)c(C)nn2C +542475,Cc1c(C(=O)NC(C)c2cc3c(cc2)NC(=O)CC3)cc2c(C)nn(C)c2n1,378.19245,[M+H]+,45.0,test,Cc1nc2c(cc1C(=O)NC(C)c1ccc3c(c1)CCC(=O)N3)c(C)nn2C +542476,Cc1c(CCNC(=O)Nc2cccc(-c3n[nH]c4c3COCC4)c2)ccnc1,378.19245,[M+H]+,20.0,test,Cc1cnccc1CCNC(=O)Nc1cccc(-c2n[nH]c3c2COCC3)c1 +542477,Cc1c(CCNC(=O)Nc2cccc(-c3n[nH]c4c3COCC4)c2)ccnc1,378.19245,[M+H]+,20.0,test,Cc1cnccc1CCNC(=O)Nc1cccc(-c2n[nH]c3c2COCC3)c1 +542478,Cc1c(CCNC(=O)Nc2cccc(-c3n[nH]c4c3COCC4)c2)ccnc1,378.19245,[M+H]+,60.0,test,Cc1cnccc1CCNC(=O)Nc1cccc(-c2n[nH]c3c2COCC3)c1 +542479,Cc1c(CCNC(=O)Nc2cccc(-c3n[nH]c4c3COCC4)c2)ccnc1,378.19245,[M+H]+,30.0,test,Cc1cnccc1CCNC(=O)Nc1cccc(-c2n[nH]c3c2COCC3)c1 +542480,Cc1c(CCNC(=O)Nc2cccc(-c3n[nH]c4c3COCC4)c2)ccnc1,378.19245,[M+H]+,20.0,test,Cc1cnccc1CCNC(=O)Nc1cccc(-c2n[nH]c3c2COCC3)c1 +542481,CC1CN(C(=O)NCc2cnc(-n3ccnc3)cc2)CC(c2ccccc2)O1,378.19245,[M+H]+,20.0,test,CC1CN(C(=O)NCc2ccc(-n3ccnc3)nc2)CC(c2ccccc2)O1 +542482,CC1CN(C(=O)NCc2cnc(-n3ccnc3)cc2)CC(c2ccccc2)O1,378.19245,[M+H]+,20.0,test,CC1CN(C(=O)NCc2ccc(-n3ccnc3)nc2)CC(c2ccccc2)O1 +542483,CC1CN(C(=O)NCc2cnc(-n3ccnc3)cc2)CC(c2ccccc2)O1,378.19245,[M+H]+,60.0,test,CC1CN(C(=O)NCc2ccc(-n3ccnc3)nc2)CC(c2ccccc2)O1 +542484,CC1CN(C(=O)NCc2cnc(-n3ccnc3)cc2)CC(c2ccccc2)O1,378.19245,[M+H]+,20.0,test,CC1CN(C(=O)NCc2ccc(-n3ccnc3)nc2)CC(c2ccccc2)O1 +542485,CC1CN(C(=O)NCc2cnc(-n3ccnc3)cc2)CC(c2ccccc2)O1,378.19245,[M+H]+,45.0,test,CC1CN(C(=O)NCc2ccc(-n3ccnc3)nc2)CC(c2ccccc2)O1 +542486,CC1CN(C(=O)NCc2cnc(-n3ccnc3)cc2)CC(c2ccccc2)O1,378.19245,[M+H]+,60.0,test,CC1CN(C(=O)NCc2ccc(-n3ccnc3)nc2)CC(c2ccccc2)O1 +542487,CC1CN(C(=O)NCc2cnc(-n3ccnc3)cc2)CC(c2ccccc2)O1,378.19245,[M+H]+,20.0,test,CC1CN(C(=O)NCc2ccc(-n3ccnc3)nc2)CC(c2ccccc2)O1 +542488,CC1CN(C(=O)NCc2cnc(-n3ccnc3)cc2)CC(c2ccccc2)O1,378.19245,[M+H]+,45.0,test,CC1CN(C(=O)NCc2ccc(-n3ccnc3)nc2)CC(c2ccccc2)O1 +542489,CC(C)n1nc(C(=O)N2CCN(c3ccccn3)CC2)c2ccccc2c1=O,378.19245,[M+H]+,45.0,test,CC(C)n1nc(C(=O)N2CCN(c3ccccn3)CC2)c2ccccc2c1=O +542490,CC(C)n1nc(C(=O)N2CCN(c3ccccn3)CC2)c2ccccc2c1=O,378.19245,[M+H]+,45.0,test,CC(C)n1nc(C(=O)N2CCN(c3ccccn3)CC2)c2ccccc2c1=O +542491,CC(C)n1nc(C(=O)N2CCN(c3ccccn3)CC2)c2ccccc2c1=O,378.19245,[M+H]+,20.0,test,CC(C)n1nc(C(=O)N2CCN(c3ccccn3)CC2)c2ccccc2c1=O +542492,CC(C)n1nc(C(=O)N2CCN(c3ccccn3)CC2)c2ccccc2c1=O,378.19245,[M+H]+,60.0,test,CC(C)n1nc(C(=O)N2CCN(c3ccccn3)CC2)c2ccccc2c1=O +542493,CC(C)n1nc(C(=O)N2CCN(c3ccccn3)CC2)c2ccccc2c1=O,378.19245,[M+H]+,45.0,test,CC(C)n1nc(C(=O)N2CCN(c3ccccn3)CC2)c2ccccc2c1=O +542494,CC(C)n1nc(C(=O)N2CCN(c3ccccn3)CC2)c2ccccc2c1=O,378.19245,[M+H]+,20.0,test,CC(C)n1nc(C(=O)N2CCN(c3ccccn3)CC2)c2ccccc2c1=O +542495,CC(C)n1nc(C(=O)N2CCN(c3ccccn3)CC2)c2ccccc2c1=O,378.19245,[M+H]+,60.0,test,CC(C)n1nc(C(=O)N2CCN(c3ccccn3)CC2)c2ccccc2c1=O +542496,CC(C)n1nc(C(=O)N2CCN(c3ccccn3)CC2)c2ccccc2c1=O,378.19245,[M+H]+,45.0,test,CC(C)n1nc(C(=O)N2CCN(c3ccccn3)CC2)c2ccccc2c1=O +542497,COc1cccc(N2CCN(C(=O)c3cn(-c4ccc(C)cc4)nn3)CC2)c1,378.19245,[M+H]+,20.0,test,COc1cccc(N2CCN(C(=O)c3cn(-c4ccc(C)cc4)nn3)CC2)c1 +542498,COc1cccc(N2CCN(C(=O)c3cn(-c4ccc(C)cc4)nn3)CC2)c1,378.19245,[M+H]+,20.0,test,COc1cccc(N2CCN(C(=O)c3cn(-c4ccc(C)cc4)nn3)CC2)c1 +542499,COc1cccc(N2CCN(C(=O)c3cn(-c4ccc(C)cc4)nn3)CC2)c1,378.19245,[M+H]+,60.0,test,COc1cccc(N2CCN(C(=O)c3cn(-c4ccc(C)cc4)nn3)CC2)c1 +542500,COc1cccc(N2CCN(C(=O)c3cn(-c4ccc(C)cc4)nn3)CC2)c1,378.19245,[M+H]+,30.0,test,COc1cccc(N2CCN(C(=O)c3cn(-c4ccc(C)cc4)nn3)CC2)c1 +542501,COc1cccc(N2CCN(C(=O)c3cn(-c4ccc(C)cc4)nn3)CC2)c1,378.19245,[M+H]+,20.0,test,COc1cccc(N2CCN(C(=O)c3cn(-c4ccc(C)cc4)nn3)CC2)c1 +542502,COc1cccc(N2CCN(C(=O)c3cn(-c4ccc(C)cc4)nn3)CC2)c1,378.19245,[M+H]+,60.0,test,COc1cccc(N2CCN(C(=O)c3cn(-c4ccc(C)cc4)nn3)CC2)c1 +542503,COc1cccc(N2CCN(C(=O)c3cn(-c4ccc(C)cc4)nn3)CC2)c1,378.19245,[M+H]+,30.0,test,COc1cccc(N2CCN(C(=O)c3cn(-c4ccc(C)cc4)nn3)CC2)c1 +542504,COc1cccc(N2CCN(C(=O)c3cn(-c4ccc(C)cc4)nn3)CC2)c1,378.19245,[M+H]+,20.0,test,COc1cccc(N2CCN(C(=O)c3cn(-c4ccc(C)cc4)nn3)CC2)c1 +542505,O=C(c1ccc2nc[nH]c2c1)N1CCC(Cn2nc3c(cc2=O)CCC3)CC1,376.1779,[M-H]-,20.0,test,O=C(c1ccc2nc[nH]c2c1)N1CCC(Cn2nc3c(cc2=O)CCC3)CC1 +542506,O=C(c1ccc2nc[nH]c2c1)N1CCC(Cn2nc3c(cc2=O)CCC3)CC1,376.1779,[M-H]-,20.0,test,O=C(c1ccc2nc[nH]c2c1)N1CCC(Cn2nc3c(cc2=O)CCC3)CC1 +542507,O=C(c1ccc2nc[nH]c2c1)N1CCC(Cn2nc3c(cc2=O)CCC3)CC1,376.1779,[M-H]-,60.0,test,O=C(c1ccc2nc[nH]c2c1)N1CCC(Cn2nc3c(cc2=O)CCC3)CC1 +542508,O=C(c1ccc2nc[nH]c2c1)N1CCC(Cn2nc3c(cc2=O)CCC3)CC1,376.1779,[M-H]-,20.0,test,O=C(c1ccc2nc[nH]c2c1)N1CCC(Cn2nc3c(cc2=O)CCC3)CC1 +542509,O=C(c1ccc2nc[nH]c2c1)N1CCC(Cn2nc3c(cc2=O)CCC3)CC1,376.1779,[M-H]-,60.0,test,O=C(c1ccc2nc[nH]c2c1)N1CCC(Cn2nc3c(cc2=O)CCC3)CC1 +542510,O=C(c1ccc2nc[nH]c2c1)N1CCC(Cn2nc3c(cc2=O)CCC3)CC1,376.1779,[M-H]-,20.0,test,O=C(c1ccc2nc[nH]c2c1)N1CCC(Cn2nc3c(cc2=O)CCC3)CC1 +542511,O=C(c1ccc2nc[nH]c2c1)N1CCC(Cn2nc3c(cc2=O)CCC3)CC1,422.18338,[M+FA]-,20.0,test,O=C(c1ccc2nc[nH]c2c1)N1CCC(Cn2nc3c(cc2=O)CCC3)CC1 +542512,O=C(c1ccc2nc[nH]c2c1)N1CCC(Cn2nc3c(cc2=O)CCC3)CC1,422.18338,[M+FA]-,20.0,test,O=C(c1ccc2nc[nH]c2c1)N1CCC(Cn2nc3c(cc2=O)CCC3)CC1 +542513,O=C(c1ccc2nc[nH]c2c1)N1CCC(Cn2nc3c(cc2=O)CCC3)CC1,422.18338,[M+FA]-,60.0,test,O=C(c1ccc2nc[nH]c2c1)N1CCC(Cn2nc3c(cc2=O)CCC3)CC1 +542514,O=C(c1ccc2nc[nH]c2c1)N1CCC(Cn2nc3c(cc2=O)CCC3)CC1,422.18338,[M+FA]-,15.0,test,O=C(c1ccc2nc[nH]c2c1)N1CCC(Cn2nc3c(cc2=O)CCC3)CC1 +542515,O=C(c1ccc2nc[nH]c2c1)N1CCC(Cn2nc3c(cc2=O)CCC3)CC1,422.18338,[M+FA]-,20.0,test,O=C(c1ccc2nc[nH]c2c1)N1CCC(Cn2nc3c(cc2=O)CCC3)CC1 +542516,O=C(c1ccc2nc[nH]c2c1)N1CCC(Cn2nc3c(cc2=O)CCC3)CC1,378.19245,[M+H]+,20.0,test,O=C(c1ccc2nc[nH]c2c1)N1CCC(Cn2nc3c(cc2=O)CCC3)CC1 +542517,O=C(c1ccc2nc[nH]c2c1)N1CCC(Cn2nc3c(cc2=O)CCC3)CC1,378.19245,[M+H]+,20.0,test,O=C(c1ccc2nc[nH]c2c1)N1CCC(Cn2nc3c(cc2=O)CCC3)CC1 +542518,O=C(c1ccc2nc[nH]c2c1)N1CCC(Cn2nc3c(cc2=O)CCC3)CC1,378.19245,[M+H]+,60.0,test,O=C(c1ccc2nc[nH]c2c1)N1CCC(Cn2nc3c(cc2=O)CCC3)CC1 +542519,O=C(c1ccc2nc[nH]c2c1)N1CCC(Cn2nc3c(cc2=O)CCC3)CC1,378.19245,[M+H]+,30.0,test,O=C(c1ccc2nc[nH]c2c1)N1CCC(Cn2nc3c(cc2=O)CCC3)CC1 +542520,O=C(c1ccc2nc[nH]c2c1)N1CCC(Cn2nc3c(cc2=O)CCC3)CC1,378.19245,[M+H]+,20.0,test,O=C(c1ccc2nc[nH]c2c1)N1CCC(Cn2nc3c(cc2=O)CCC3)CC1 +542521,O=C(c1ccc2nc[nH]c2c1)N1CCC(Cn2nc3c(cc2=O)CCC3)CC1,378.19245,[M+H]+,60.0,test,O=C(c1ccc2nc[nH]c2c1)N1CCC(Cn2nc3c(cc2=O)CCC3)CC1 +542522,O=C(c1ccc2nc[nH]c2c1)N1CCC(Cn2nc3c(cc2=O)CCC3)CC1,378.19245,[M+H]+,30.0,test,O=C(c1ccc2nc[nH]c2c1)N1CCC(Cn2nc3c(cc2=O)CCC3)CC1 +542523,O=C(c1ccc2nc[nH]c2c1)N1CCC(Cn2nc3c(cc2=O)CCC3)CC1,378.19245,[M+H]+,20.0,test,O=C(c1ccc2nc[nH]c2c1)N1CCC(Cn2nc3c(cc2=O)CCC3)CC1 +542524,CCOc1c(NC(=O)c2ccccc2)cc(OCC)c(Nc2nc(=O)[nH]nc2C)c1,408.16773,[M-H]-,20.0,test,CCOc1cc(Nc2nc(=O)[nH]nc2C)c(OCC)cc1NC(=O)c1ccccc1 +542525,CCOc1c(NC(=O)c2ccccc2)cc(OCC)c(Nc2nc(=O)[nH]nc2C)c1,408.16773,[M-H]-,20.0,test,CCOc1cc(Nc2nc(=O)[nH]nc2C)c(OCC)cc1NC(=O)c1ccccc1 +542526,CCOc1c(NC(=O)c2ccccc2)cc(OCC)c(Nc2nc(=O)[nH]nc2C)c1,408.16773,[M-H]-,60.0,test,CCOc1cc(Nc2nc(=O)[nH]nc2C)c(OCC)cc1NC(=O)c1ccccc1 +542527,CCOc1c(NC(=O)c2ccccc2)cc(OCC)c(Nc2nc(=O)[nH]nc2C)c1,408.16773,[M-H]-,30.0,test,CCOc1cc(Nc2nc(=O)[nH]nc2C)c(OCC)cc1NC(=O)c1ccccc1 +542528,CCOc1c(NC(=O)c2ccccc2)cc(OCC)c(Nc2nc(=O)[nH]nc2C)c1,408.16773,[M-H]-,20.0,test,CCOc1cc(Nc2nc(=O)[nH]nc2C)c(OCC)cc1NC(=O)c1ccccc1 +542529,CCOc1c(NC(=O)c2ccccc2)cc(OCC)c(Nc2nc(=O)[nH]nc2C)c1,410.18228,[M+H]+,20.0,test,CCOc1cc(Nc2nc(=O)[nH]nc2C)c(OCC)cc1NC(=O)c1ccccc1 +542530,CCOc1c(NC(=O)c2ccccc2)cc(OCC)c(Nc2nc(=O)[nH]nc2C)c1,410.18228,[M+H]+,20.0,test,CCOc1cc(Nc2nc(=O)[nH]nc2C)c(OCC)cc1NC(=O)c1ccccc1 +542531,CCOc1c(NC(=O)c2ccccc2)cc(OCC)c(Nc2nc(=O)[nH]nc2C)c1,410.18228,[M+H]+,60.0,test,CCOc1cc(Nc2nc(=O)[nH]nc2C)c(OCC)cc1NC(=O)c1ccccc1 +542532,CCOc1c(NC(=O)c2ccccc2)cc(OCC)c(Nc2nc(=O)[nH]nc2C)c1,410.18228,[M+H]+,30.0,test,CCOc1cc(Nc2nc(=O)[nH]nc2C)c(OCC)cc1NC(=O)c1ccccc1 +542533,CCOc1c(NC(=O)c2ccccc2)cc(OCC)c(Nc2nc(=O)[nH]nc2C)c1,410.18228,[M+H]+,20.0,test,CCOc1cc(Nc2nc(=O)[nH]nc2C)c(OCC)cc1NC(=O)c1ccccc1 +542534,CCOc1c(NC(=O)c2ccccc2)cc(OCC)c(Nc2nc(=O)[nH]nc2C)c1,410.18228,[M+H]+,60.0,test,CCOc1cc(Nc2nc(=O)[nH]nc2C)c(OCC)cc1NC(=O)c1ccccc1 +542535,CCOc1c(NC(=O)c2ccccc2)cc(OCC)c(Nc2nc(=O)[nH]nc2C)c1,410.18228,[M+H]+,30.0,test,CCOc1cc(Nc2nc(=O)[nH]nc2C)c(OCC)cc1NC(=O)c1ccccc1 +542536,CCOc1c(NC(=O)c2ccccc2)cc(OCC)c(Nc2nc(=O)[nH]nc2C)c1,410.18228,[M+H]+,20.0,test,CCOc1cc(Nc2nc(=O)[nH]nc2C)c(OCC)cc1NC(=O)c1ccccc1 +542537,COc1ccc(C(=O)Nc2cc(C3CC3)nn2-c2nc(=O)c(C)c(C)[nH]2)c(OC)c1,410.18228,[M+H]+,20.0,test,COc1ccc(C(=O)Nc2cc(C3CC3)nn2-c2nc(=O)c(C)c(C)[nH]2)c(OC)c1 +542538,COc1ccc(C(=O)Nc2cc(C3CC3)nn2-c2nc(=O)c(C)c(C)[nH]2)c(OC)c1,410.18228,[M+H]+,20.0,test,COc1ccc(C(=O)Nc2cc(C3CC3)nn2-c2nc(=O)c(C)c(C)[nH]2)c(OC)c1 +542539,COc1ccc(C(=O)Nc2cc(C3CC3)nn2-c2nc(=O)c(C)c(C)[nH]2)c(OC)c1,410.18228,[M+H]+,60.0,test,COc1ccc(C(=O)Nc2cc(C3CC3)nn2-c2nc(=O)c(C)c(C)[nH]2)c(OC)c1 +542540,COc1ccc(C(=O)Nc2cc(C3CC3)nn2-c2nc(=O)c(C)c(C)[nH]2)c(OC)c1,410.18228,[M+H]+,30.0,test,COc1ccc(C(=O)Nc2cc(C3CC3)nn2-c2nc(=O)c(C)c(C)[nH]2)c(OC)c1 +542541,COc1ccc(C(=O)Nc2cc(C3CC3)nn2-c2nc(=O)c(C)c(C)[nH]2)c(OC)c1,410.18228,[M+H]+,20.0,test,COc1ccc(C(=O)Nc2cc(C3CC3)nn2-c2nc(=O)c(C)c(C)[nH]2)c(OC)c1 +542542,Cc1cc(C)n(-c2nc(C)c(C)c(=O)n2CC(=O)NCc2ccc3c(c2)OCO3)n1,410.18228,[M+H]+,20.0,test,Cc1cc(C)n(-c2nc(C)c(C)c(=O)n2CC(=O)NCc2ccc3c(c2)OCO3)n1 +542543,Cc1cc(C)n(-c2nc(C)c(C)c(=O)n2CC(=O)NCc2ccc3c(c2)OCO3)n1,410.18228,[M+H]+,20.0,test,Cc1cc(C)n(-c2nc(C)c(C)c(=O)n2CC(=O)NCc2ccc3c(c2)OCO3)n1 +542544,Cc1cc(C)n(-c2nc(C)c(C)c(=O)n2CC(=O)NCc2ccc3c(c2)OCO3)n1,410.18228,[M+H]+,60.0,test,Cc1cc(C)n(-c2nc(C)c(C)c(=O)n2CC(=O)NCc2ccc3c(c2)OCO3)n1 +542545,Cc1cc(C)n(-c2nc(C)c(C)c(=O)n2CC(=O)NCc2ccc3c(c2)OCO3)n1,410.18228,[M+H]+,30.0,test,Cc1cc(C)n(-c2nc(C)c(C)c(=O)n2CC(=O)NCc2ccc3c(c2)OCO3)n1 +542546,Cc1cc(C)n(-c2nc(C)c(C)c(=O)n2CC(=O)NCc2ccc3c(c2)OCO3)n1,410.18228,[M+H]+,20.0,test,Cc1cc(C)n(-c2nc(C)c(C)c(=O)n2CC(=O)NCc2ccc3c(c2)OCO3)n1 +542547,Cc1cc(C)n(-c2nc(C)c(C)c(=O)n2CC(=O)NCc2ccc3c(c2)OCO3)n1,410.18228,[M+H]+,60.0,test,Cc1cc(C)n(-c2nc(C)c(C)c(=O)n2CC(=O)NCc2ccc3c(c2)OCO3)n1 +542548,Cc1cc(C)n(-c2nc(C)c(C)c(=O)n2CC(=O)NCc2ccc3c(c2)OCO3)n1,410.18228,[M+H]+,30.0,test,Cc1cc(C)n(-c2nc(C)c(C)c(=O)n2CC(=O)NCc2ccc3c(c2)OCO3)n1 +542549,Cc1cc(C)n(-c2nc(C)c(C)c(=O)n2CC(=O)NCc2ccc3c(c2)OCO3)n1,410.18228,[M+H]+,20.0,test,Cc1cc(C)n(-c2nc(C)c(C)c(=O)n2CC(=O)NCc2ccc3c(c2)OCO3)n1 +542550,Cc1cc(C)n(-c2nc(C)c(C)c(=O)n2CC(=O)NCc2ccc3c(c2)OCO3)n1,432.16422,[M+Na]+,20.0,test,Cc1cc(C)n(-c2nc(C)c(C)c(=O)n2CC(=O)NCc2ccc3c(c2)OCO3)n1 +542551,Cc1cc(C)n(-c2nc(C)c(C)c(=O)n2CC(=O)NCc2ccc3c(c2)OCO3)n1,432.16422,[M+Na]+,20.0,test,Cc1cc(C)n(-c2nc(C)c(C)c(=O)n2CC(=O)NCc2ccc3c(c2)OCO3)n1 +542552,CCCn1c(=O)c2c(nc(N3CCCC3)s2)n(CC(=O)Nc2c(C)ccc(Cl)c2)c1=O,460.12156,[M-H]-,20.0,test,CCCn1c(=O)c2sc(N3CCCC3)nc2n(CC(=O)Nc2cc(Cl)ccc2C)c1=O +542553,CCCn1c(=O)c2c(nc(N3CCCC3)s2)n(CC(=O)Nc2c(C)ccc(Cl)c2)c1=O,460.12156,[M-H]-,20.0,test,CCCn1c(=O)c2sc(N3CCCC3)nc2n(CC(=O)Nc2cc(Cl)ccc2C)c1=O +542554,CCCn1c(=O)c2c(nc(N3CCCC3)s2)n(CC(=O)Nc2c(C)ccc(Cl)c2)c1=O,460.12156,[M-H]-,60.0,test,CCCn1c(=O)c2sc(N3CCCC3)nc2n(CC(=O)Nc2cc(Cl)ccc2C)c1=O +542555,CCCn1c(=O)c2c(nc(N3CCCC3)s2)n(CC(=O)Nc2c(C)ccc(Cl)c2)c1=O,460.12156,[M-H]-,30.0,test,CCCn1c(=O)c2sc(N3CCCC3)nc2n(CC(=O)Nc2cc(Cl)ccc2C)c1=O +542556,CCCn1c(=O)c2c(nc(N3CCCC3)s2)n(CC(=O)Nc2c(C)ccc(Cl)c2)c1=O,460.12156,[M-H]-,20.0,test,CCCn1c(=O)c2sc(N3CCCC3)nc2n(CC(=O)Nc2cc(Cl)ccc2C)c1=O +542557,CCCn1c(=O)c2c(nc(N3CCCC3)s2)n(CC(=O)Nc2c(C)ccc(Cl)c2)c1=O,462.13611,[M+H]+,45.0,test,CCCn1c(=O)c2sc(N3CCCC3)nc2n(CC(=O)Nc2cc(Cl)ccc2C)c1=O +542558,CCCn1c(=O)c2c(nc(N3CCCC3)s2)n(CC(=O)Nc2c(C)ccc(Cl)c2)c1=O,462.13611,[M+H]+,45.0,test,CCCn1c(=O)c2sc(N3CCCC3)nc2n(CC(=O)Nc2cc(Cl)ccc2C)c1=O +542559,CCCn1c(=O)c2c(nc(N3CCCC3)s2)n(CC(=O)Nc2c(C)ccc(Cl)c2)c1=O,462.13611,[M+H]+,20.0,test,CCCn1c(=O)c2sc(N3CCCC3)nc2n(CC(=O)Nc2cc(Cl)ccc2C)c1=O +542560,CCCn1c(=O)c2c(nc(N3CCCC3)s2)n(CC(=O)Nc2c(C)ccc(Cl)c2)c1=O,462.13611,[M+H]+,60.0,test,CCCn1c(=O)c2sc(N3CCCC3)nc2n(CC(=O)Nc2cc(Cl)ccc2C)c1=O +542561,CCCn1c(=O)c2c(nc(N3CCCC3)s2)n(CC(=O)Nc2c(C)ccc(Cl)c2)c1=O,462.13611,[M+H]+,45.0,test,CCCn1c(=O)c2sc(N3CCCC3)nc2n(CC(=O)Nc2cc(Cl)ccc2C)c1=O +542562,N#Cc1ccc(CN2CCC(N3CCN(c4cccc(C(F)(F)F)n4)CC3)CC2)s1,436.17773,[M+H]+,20.0,test,N#Cc1ccc(CN2CCC(N3CCN(c4cccc(C(F)(F)F)n4)CC3)CC2)s1 +542563,N#Cc1ccc(CN2CCC(N3CCN(c4cccc(C(F)(F)F)n4)CC3)CC2)s1,436.17773,[M+H]+,20.0,test,N#Cc1ccc(CN2CCC(N3CCN(c4cccc(C(F)(F)F)n4)CC3)CC2)s1 +542564,N#Cc1ccc(CN2CCC(N3CCN(c4cccc(C(F)(F)F)n4)CC3)CC2)s1,436.17773,[M+H]+,60.0,test,N#Cc1ccc(CN2CCC(N3CCN(c4cccc(C(F)(F)F)n4)CC3)CC2)s1 +542565,N#Cc1ccc(CN2CCC(N3CCN(c4cccc(C(F)(F)F)n4)CC3)CC2)s1,436.17773,[M+H]+,30.0,test,N#Cc1ccc(CN2CCC(N3CCN(c4cccc(C(F)(F)F)n4)CC3)CC2)s1 +542566,N#Cc1ccc(CN2CCC(N3CCN(c4cccc(C(F)(F)F)n4)CC3)CC2)s1,436.17773,[M+H]+,20.0,test,N#Cc1ccc(CN2CCC(N3CCN(c4cccc(C(F)(F)F)n4)CC3)CC2)s1 +542567,N#Cc1ccc(CN2CCC(N3CCN(c4cccc(C(F)(F)F)n4)CC3)CC2)s1,436.17773,[M+H]+,60.0,test,N#Cc1ccc(CN2CCC(N3CCN(c4cccc(C(F)(F)F)n4)CC3)CC2)s1 +542568,N#Cc1ccc(CN2CCC(N3CCN(c4cccc(C(F)(F)F)n4)CC3)CC2)s1,436.17773,[M+H]+,20.0,test,N#Cc1ccc(CN2CCC(N3CCN(c4cccc(C(F)(F)F)n4)CC3)CC2)s1 +542569,N#Cc1ccc(CN2CCC(N3CCN(c4cccc(C(F)(F)F)n4)CC3)CC2)s1,436.17773,[M+H]+,30.0,test,N#Cc1ccc(CN2CCC(N3CCN(c4cccc(C(F)(F)F)n4)CC3)CC2)s1 +542570,O=C(NC1C[C@@H]2C[C@H]1CN2S(=O)(=O)c1ccc2c(c1)CCCC2)c1cccs1,415.11556,[M-H]-,20.0,test,O=C(NC1C[C@@H]2C[C@H]1CN2S(=O)(=O)c1ccc2c(c1)CCCC2)c1cccs1 +542571,O=C(NC1C[C@@H]2C[C@H]1CN2S(=O)(=O)c1ccc2c(c1)CCCC2)c1cccs1,415.11556,[M-H]-,20.0,test,O=C(NC1C[C@@H]2C[C@H]1CN2S(=O)(=O)c1ccc2c(c1)CCCC2)c1cccs1 +542572,O=C(NC1C[C@@H]2C[C@H]1CN2S(=O)(=O)c1ccc2c(c1)CCCC2)c1cccs1,415.11556,[M-H]-,45.0,test,O=C(NC1C[C@@H]2C[C@H]1CN2S(=O)(=O)c1ccc2c(c1)CCCC2)c1cccs1 +542573,O=C(NC1C[C@@H]2C[C@H]1CN2S(=O)(=O)c1ccc2c(c1)CCCC2)c1cccs1,415.11556,[M-H]-,60.0,test,O=C(NC1C[C@@H]2C[C@H]1CN2S(=O)(=O)c1ccc2c(c1)CCCC2)c1cccs1 +542574,O=C(NC1C[C@@H]2C[C@H]1CN2S(=O)(=O)c1ccc2c(c1)CCCC2)c1cccs1,415.11556,[M-H]-,20.0,test,O=C(NC1C[C@@H]2C[C@H]1CN2S(=O)(=O)c1ccc2c(c1)CCCC2)c1cccs1 +542575,O=C(NC1C[C@@H]2C[C@H]1CN2S(=O)(=O)c1ccc2c(c1)CCCC2)c1cccs1,461.12104,[M+FA]-,20.0,test,O=C(NC1C[C@@H]2C[C@H]1CN2S(=O)(=O)c1ccc2c(c1)CCCC2)c1cccs1 +542576,O=C(NC1C[C@@H]2C[C@H]1CN2S(=O)(=O)c1ccc2c(c1)CCCC2)c1cccs1,461.12104,[M+FA]-,20.0,test,O=C(NC1C[C@@H]2C[C@H]1CN2S(=O)(=O)c1ccc2c(c1)CCCC2)c1cccs1 +542577,O=C(NC1C[C@@H]2C[C@H]1CN2S(=O)(=O)c1ccc2c(c1)CCCC2)c1cccs1,461.12104,[M+FA]-,60.0,test,O=C(NC1C[C@@H]2C[C@H]1CN2S(=O)(=O)c1ccc2c(c1)CCCC2)c1cccs1 +542578,O=C(NC1C[C@@H]2C[C@H]1CN2S(=O)(=O)c1ccc2c(c1)CCCC2)c1cccs1,461.12104,[M+FA]-,15.0,test,O=C(NC1C[C@@H]2C[C@H]1CN2S(=O)(=O)c1ccc2c(c1)CCCC2)c1cccs1 +542579,O=C(NC1C[C@@H]2C[C@H]1CN2S(=O)(=O)c1ccc2c(c1)CCCC2)c1cccs1,461.12104,[M+FA]-,20.0,test,O=C(NC1C[C@@H]2C[C@H]1CN2S(=O)(=O)c1ccc2c(c1)CCCC2)c1cccs1 +542580,O=C(NC1C[C@@H]2C[C@H]1CN2S(=O)(=O)c1ccc2c(c1)CCCC2)c1cccs1,417.13011,[M+H]+,20.0,test,O=C(NC1C[C@@H]2C[C@H]1CN2S(=O)(=O)c1ccc2c(c1)CCCC2)c1cccs1 +542581,O=C(NC1C[C@@H]2C[C@H]1CN2S(=O)(=O)c1ccc2c(c1)CCCC2)c1cccs1,417.13011,[M+H]+,20.0,test,O=C(NC1C[C@@H]2C[C@H]1CN2S(=O)(=O)c1ccc2c(c1)CCCC2)c1cccs1 +542582,O=C(NC1C[C@@H]2C[C@H]1CN2S(=O)(=O)c1ccc2c(c1)CCCC2)c1cccs1,417.13011,[M+H]+,45.0,test,O=C(NC1C[C@@H]2C[C@H]1CN2S(=O)(=O)c1ccc2c(c1)CCCC2)c1cccs1 +542583,O=C(NC1C[C@@H]2C[C@H]1CN2S(=O)(=O)c1ccc2c(c1)CCCC2)c1cccs1,417.13011,[M+H]+,60.0,test,O=C(NC1C[C@@H]2C[C@H]1CN2S(=O)(=O)c1ccc2c(c1)CCCC2)c1cccs1 +542584,O=C(NC1C[C@@H]2C[C@H]1CN2S(=O)(=O)c1ccc2c(c1)CCCC2)c1cccs1,417.13011,[M+H]+,20.0,test,O=C(NC1C[C@@H]2C[C@H]1CN2S(=O)(=O)c1ccc2c(c1)CCCC2)c1cccs1 +542585,CCOC(=O)N1CCN(C(=O)c2cc(=O)c(OCc3cccc(OC)c3)co2)CC1,417.16563,[M+H]+,20.0,test,CCOC(=O)N1CCN(C(=O)c2cc(=O)c(OCc3cccc(OC)c3)co2)CC1 +542586,CCOC(=O)N1CCN(C(=O)c2cc(=O)c(OCc3cccc(OC)c3)co2)CC1,417.16563,[M+H]+,20.0,test,CCOC(=O)N1CCN(C(=O)c2cc(=O)c(OCc3cccc(OC)c3)co2)CC1 +542587,CCOC(=O)N1CCN(C(=O)c2cc(=O)c(OCc3cccc(OC)c3)co2)CC1,417.16563,[M+H]+,60.0,test,CCOC(=O)N1CCN(C(=O)c2cc(=O)c(OCc3cccc(OC)c3)co2)CC1 +542588,CCOC(=O)N1CCN(C(=O)c2cc(=O)c(OCc3cccc(OC)c3)co2)CC1,417.16563,[M+H]+,15.0,test,CCOC(=O)N1CCN(C(=O)c2cc(=O)c(OCc3cccc(OC)c3)co2)CC1 +542589,CCOC(=O)N1CCN(C(=O)c2cc(=O)c(OCc3cccc(OC)c3)co2)CC1,417.16563,[M+H]+,20.0,test,CCOC(=O)N1CCN(C(=O)c2cc(=O)c(OCc3cccc(OC)c3)co2)CC1 +542590,CCN(C=Nc1nc2c(c(-c3ccccc3)c1C#N)CCCC2)CC,333.20737,[M+H]+,20.0,test,CCN(C=Nc1nc2c(c(-c3ccccc3)c1C#N)CCCC2)CC +542591,CCN(C=Nc1nc2c(c(-c3ccccc3)c1C#N)CCCC2)CC,333.20737,[M+H]+,20.0,test,CCN(C=Nc1nc2c(c(-c3ccccc3)c1C#N)CCCC2)CC +542592,CCN(C=Nc1nc2c(c(-c3ccccc3)c1C#N)CCCC2)CC,333.20737,[M+H]+,45.0,test,CCN(C=Nc1nc2c(c(-c3ccccc3)c1C#N)CCCC2)CC +542593,CCN(C=Nc1nc2c(c(-c3ccccc3)c1C#N)CCCC2)CC,333.20737,[M+H]+,60.0,test,CCN(C=Nc1nc2c(c(-c3ccccc3)c1C#N)CCCC2)CC +542594,CCN(C=Nc1nc2c(c(-c3ccccc3)c1C#N)CCCC2)CC,333.20737,[M+H]+,20.0,test,CCN(C=Nc1nc2c(c(-c3ccccc3)c1C#N)CCCC2)CC +542595,CCn1c2ccccc2c2cc(CNCCCn3ccnc3)ccc21,333.20737,[M+H]+,20.0,test,CCn1c2ccccc2c2cc(CNCCCn3ccnc3)ccc21 +542596,CCn1c2ccccc2c2cc(CNCCCn3ccnc3)ccc21,333.20737,[M+H]+,20.0,test,CCn1c2ccccc2c2cc(CNCCCn3ccnc3)ccc21 +542597,CCn1c2ccccc2c2cc(CNCCCn3ccnc3)ccc21,333.20737,[M+H]+,60.0,test,CCn1c2ccccc2c2cc(CNCCCn3ccnc3)ccc21 +542598,CCn1c2ccccc2c2cc(CNCCCn3ccnc3)ccc21,333.20737,[M+H]+,30.0,test,CCn1c2ccccc2c2cc(CNCCCn3ccnc3)ccc21 +542599,CCn1c2ccccc2c2cc(CNCCCn3ccnc3)ccc21,333.20737,[M+H]+,20.0,test,CCn1c2ccccc2c2cc(CNCCCn3ccnc3)ccc21 +542600,CCn1c2ccccc2c2cc(CNCCCn3ccnc3)ccc21,333.20737,[M+H]+,60.0,test,CCn1c2ccccc2c2cc(CNCCCn3ccnc3)ccc21 +542601,CCn1c2ccccc2c2cc(CNCCCn3ccnc3)ccc21,333.20737,[M+H]+,30.0,test,CCn1c2ccccc2c2cc(CNCCCn3ccnc3)ccc21 +542602,CCn1c2ccccc2c2cc(CNCCCn3ccnc3)ccc21,333.20737,[M+H]+,20.0,test,CCn1c2ccccc2c2cc(CNCCCn3ccnc3)ccc21 +542603,Nc1nc(CC(=O)Nc2ccc(CCNC[C@H](O)c3ccccc3)cc2)cs1,395.15472,[M-H]-,15.0,test,Nc1nc(CC(=O)Nc2ccc(CCNC[C@H](O)c3ccccc3)cc2)cs1 +542604,Nc1nc(CC(=O)Nc2ccc(CCNC[C@H](O)c3ccccc3)cc2)cs1,395.15472,[M-H]-,15.0,test,Nc1nc(CC(=O)Nc2ccc(CCNC[C@H](O)c3ccccc3)cc2)cs1 +542605,Nc1nc(CC(=O)Nc2ccc(CCNC[C@H](O)c3ccccc3)cc2)cs1,395.15472,[M-H]-,20.0,test,Nc1nc(CC(=O)Nc2ccc(CCNC[C@H](O)c3ccccc3)cc2)cs1 +542606,Nc1nc(CC(=O)Nc2ccc(CCNC[C@H](O)c3ccccc3)cc2)cs1,395.15472,[M-H]-,15.0,test,Nc1nc(CC(=O)Nc2ccc(CCNC[C@H](O)c3ccccc3)cc2)cs1 +542607,Nc1nc(CC(=O)Nc2ccc(CCNC[C@H](O)c3ccccc3)cc2)cs1,397.16927,[M+H]+,15.0,test,Nc1nc(CC(=O)Nc2ccc(CCNC[C@H](O)c3ccccc3)cc2)cs1 +542608,Nc1nc(CC(=O)Nc2ccc(CCNC[C@H](O)c3ccccc3)cc2)cs1,397.16927,[M+H]+,15.0,test,Nc1nc(CC(=O)Nc2ccc(CCNC[C@H](O)c3ccccc3)cc2)cs1 +542609,Nc1nc(CC(=O)Nc2ccc(CCNC[C@H](O)c3ccccc3)cc2)cs1,397.16927,[M+H]+,20.0,test,Nc1nc(CC(=O)Nc2ccc(CCNC[C@H](O)c3ccccc3)cc2)cs1 +542610,Nc1nc(CC(=O)Nc2ccc(CCNC[C@H](O)c3ccccc3)cc2)cs1,397.16927,[M+H]+,60.0,test,Nc1nc(CC(=O)Nc2ccc(CCNC[C@H](O)c3ccccc3)cc2)cs1 +542611,Nc1nc(CC(=O)Nc2ccc(CCNC[C@H](O)c3ccccc3)cc2)cs1,397.16927,[M+H]+,15.0,test,Nc1nc(CC(=O)Nc2ccc(CCNC[C@H](O)c3ccccc3)cc2)cs1 +542612,Nc1nc(CC(=O)Nc2ccc(CCNC[C@H](O)c3ccccc3)cc2)cs1,395.15472,[M-H]-,20.0,test,Nc1nc(CC(=O)Nc2ccc(CCNC[C@H](O)c3ccccc3)cc2)cs1 +542613,Nc1nc(CC(=O)Nc2ccc(CCNC[C@H](O)c3ccccc3)cc2)cs1,395.15472,[M-H]-,20.0,test,Nc1nc(CC(=O)Nc2ccc(CCNC[C@H](O)c3ccccc3)cc2)cs1 +542614,Nc1nc(CC(=O)Nc2ccc(CCNC[C@H](O)c3ccccc3)cc2)cs1,395.15472,[M-H]-,60.0,test,Nc1nc(CC(=O)Nc2ccc(CCNC[C@H](O)c3ccccc3)cc2)cs1 +542615,Nc1nc(CC(=O)Nc2ccc(CCNC[C@H](O)c3ccccc3)cc2)cs1,395.15472,[M-H]-,15.0,test,Nc1nc(CC(=O)Nc2ccc(CCNC[C@H](O)c3ccccc3)cc2)cs1 +542616,Nc1nc(CC(=O)Nc2ccc(CCNC[C@H](O)c3ccccc3)cc2)cs1,395.15472,[M-H]-,20.0,test,Nc1nc(CC(=O)Nc2ccc(CCNC[C@H](O)c3ccccc3)cc2)cs1 +542617,Nc1nc(CC(=O)Nc2ccc(CCNC[C@H](O)c3ccccc3)cc2)cs1,441.1602,[M+FA]-,20.0,test,Nc1nc(CC(=O)Nc2ccc(CCNC[C@H](O)c3ccccc3)cc2)cs1 +542618,Nc1nc(CC(=O)Nc2ccc(CCNC[C@H](O)c3ccccc3)cc2)cs1,441.1602,[M+FA]-,20.0,test,Nc1nc(CC(=O)Nc2ccc(CCNC[C@H](O)c3ccccc3)cc2)cs1 +542619,Nc1nc(CC(=O)Nc2ccc(CCNC[C@H](O)c3ccccc3)cc2)cs1,441.1602,[M+FA]-,60.0,test,Nc1nc(CC(=O)Nc2ccc(CCNC[C@H](O)c3ccccc3)cc2)cs1 +542620,Nc1nc(CC(=O)Nc2ccc(CCNC[C@H](O)c3ccccc3)cc2)cs1,441.1602,[M+FA]-,30.0,test,Nc1nc(CC(=O)Nc2ccc(CCNC[C@H](O)c3ccccc3)cc2)cs1 +542621,Nc1nc(CC(=O)Nc2ccc(CCNC[C@H](O)c3ccccc3)cc2)cs1,441.1602,[M+FA]-,20.0,test,Nc1nc(CC(=O)Nc2ccc(CCNC[C@H](O)c3ccccc3)cc2)cs1 +542622,Nc1nc(CC(=O)Nc2ccc(CCNC[C@H](O)c3ccccc3)cc2)cs1,397.16927,[M+H]+,15.0,test,Nc1nc(CC(=O)Nc2ccc(CCNC[C@H](O)c3ccccc3)cc2)cs1 +542623,Nc1nc(CC(=O)Nc2ccc(CCNC[C@H](O)c3ccccc3)cc2)cs1,397.16927,[M+H]+,15.0,test,Nc1nc(CC(=O)Nc2ccc(CCNC[C@H](O)c3ccccc3)cc2)cs1 +542624,Nc1nc(CC(=O)Nc2ccc(CCNC[C@H](O)c3ccccc3)cc2)cs1,397.16927,[M+H]+,20.0,test,Nc1nc(CC(=O)Nc2ccc(CCNC[C@H](O)c3ccccc3)cc2)cs1 +542625,Nc1nc(CC(=O)Nc2ccc(CCNC[C@H](O)c3ccccc3)cc2)cs1,397.16927,[M+H]+,60.0,test,Nc1nc(CC(=O)Nc2ccc(CCNC[C@H](O)c3ccccc3)cc2)cs1 +542626,Nc1nc(CC(=O)Nc2ccc(CCNC[C@H](O)c3ccccc3)cc2)cs1,397.16927,[M+H]+,15.0,test,Nc1nc(CC(=O)Nc2ccc(CCNC[C@H](O)c3ccccc3)cc2)cs1 +542627,Nc1nc(CC(=O)Nc2ccc(CCNCC(O)c3ccccc3)cc2)cs1,395.15472,[M-H]-,20.0,test,Nc1nc(CC(=O)Nc2ccc(CCNCC(O)c3ccccc3)cc2)cs1 +542628,Nc1nc(CC(=O)Nc2ccc(CCNCC(O)c3ccccc3)cc2)cs1,395.15472,[M-H]-,20.0,test,Nc1nc(CC(=O)Nc2ccc(CCNCC(O)c3ccccc3)cc2)cs1 +542629,Nc1nc(CC(=O)Nc2ccc(CCNCC(O)c3ccccc3)cc2)cs1,395.15472,[M-H]-,60.0,test,Nc1nc(CC(=O)Nc2ccc(CCNCC(O)c3ccccc3)cc2)cs1 +542630,Nc1nc(CC(=O)Nc2ccc(CCNCC(O)c3ccccc3)cc2)cs1,395.15472,[M-H]-,15.0,test,Nc1nc(CC(=O)Nc2ccc(CCNCC(O)c3ccccc3)cc2)cs1 +542631,Nc1nc(CC(=O)Nc2ccc(CCNCC(O)c3ccccc3)cc2)cs1,395.15472,[M-H]-,20.0,test,Nc1nc(CC(=O)Nc2ccc(CCNCC(O)c3ccccc3)cc2)cs1 +542632,Nc1nc(CC(=O)Nc2ccc(CCNCC(O)c3ccccc3)cc2)cs1,441.1602,[M+FA]-,20.0,test,Nc1nc(CC(=O)Nc2ccc(CCNCC(O)c3ccccc3)cc2)cs1 +542633,Nc1nc(CC(=O)Nc2ccc(CCNCC(O)c3ccccc3)cc2)cs1,441.1602,[M+FA]-,20.0,test,Nc1nc(CC(=O)Nc2ccc(CCNCC(O)c3ccccc3)cc2)cs1 +542634,Nc1nc(CC(=O)Nc2ccc(CCNCC(O)c3ccccc3)cc2)cs1,441.1602,[M+FA]-,60.0,test,Nc1nc(CC(=O)Nc2ccc(CCNCC(O)c3ccccc3)cc2)cs1 +542635,Nc1nc(CC(=O)Nc2ccc(CCNCC(O)c3ccccc3)cc2)cs1,441.1602,[M+FA]-,15.0,test,Nc1nc(CC(=O)Nc2ccc(CCNCC(O)c3ccccc3)cc2)cs1 +542636,Nc1nc(CC(=O)Nc2ccc(CCNCC(O)c3ccccc3)cc2)cs1,441.1602,[M+FA]-,20.0,test,Nc1nc(CC(=O)Nc2ccc(CCNCC(O)c3ccccc3)cc2)cs1 +542637,Nc1nc(CC(=O)Nc2ccc(CCNCC(O)c3ccccc3)cc2)cs1,379.15871,[M+H-H2O]+,20.0,test,Nc1nc(CC(=O)Nc2ccc(CCNCC(O)c3ccccc3)cc2)cs1 +542638,Nc1nc(CC(=O)Nc2ccc(CCNCC(O)c3ccccc3)cc2)cs1,379.15871,[M+H-H2O]+,60.0,test,Nc1nc(CC(=O)Nc2ccc(CCNCC(O)c3ccccc3)cc2)cs1 +542639,Nc1nc(CC(=O)Nc2ccc(CCNCC(O)c3ccccc3)cc2)cs1,397.16927,[M+H]+,20.0,test,Nc1nc(CC(=O)Nc2ccc(CCNCC(O)c3ccccc3)cc2)cs1 +542640,Nc1nc(CC(=O)Nc2ccc(CCNCC(O)c3ccccc3)cc2)cs1,397.16927,[M+H]+,20.0,test,Nc1nc(CC(=O)Nc2ccc(CCNCC(O)c3ccccc3)cc2)cs1 +542641,Nc1nc(CC(=O)Nc2ccc(CCNCC(O)c3ccccc3)cc2)cs1,397.16927,[M+H]+,60.0,test,Nc1nc(CC(=O)Nc2ccc(CCNCC(O)c3ccccc3)cc2)cs1 +542642,Nc1nc(CC(=O)Nc2ccc(CCNCC(O)c3ccccc3)cc2)cs1,397.16927,[M+H]+,30.0,test,Nc1nc(CC(=O)Nc2ccc(CCNCC(O)c3ccccc3)cc2)cs1 +542643,Nc1nc(CC(=O)Nc2ccc(CCNCC(O)c3ccccc3)cc2)cs1,397.16927,[M+H]+,20.0,test,Nc1nc(CC(=O)Nc2ccc(CCNCC(O)c3ccccc3)cc2)cs1 +542644,O=C(NCCc1ccccc1)N1CCN(Cc2nc(-c3ccco3)cs2)CC1,397.16927,[M+H]+,20.0,test,O=C(NCCc1ccccc1)N1CCN(Cc2nc(-c3ccco3)cs2)CC1 +542645,O=C(NCCc1ccccc1)N1CCN(Cc2nc(-c3ccco3)cs2)CC1,397.16927,[M+H]+,20.0,test,O=C(NCCc1ccccc1)N1CCN(Cc2nc(-c3ccco3)cs2)CC1 +542646,O=C(NCCc1ccccc1)N1CCN(Cc2nc(-c3ccco3)cs2)CC1,397.16927,[M+H]+,60.0,test,O=C(NCCc1ccccc1)N1CCN(Cc2nc(-c3ccco3)cs2)CC1 +542647,O=C(NCCc1ccccc1)N1CCN(Cc2nc(-c3ccco3)cs2)CC1,397.16927,[M+H]+,15.0,test,O=C(NCCc1ccccc1)N1CCN(Cc2nc(-c3ccco3)cs2)CC1 +542648,O=C(NCCc1ccccc1)N1CCN(Cc2nc(-c3ccco3)cs2)CC1,397.16927,[M+H]+,20.0,test,O=C(NCCc1ccccc1)N1CCN(Cc2nc(-c3ccco3)cs2)CC1 +542649,CCCn1ccc2sc(C)c(C(=O)N3CCN(c4ccccn4)CC3)c2c1=O,397.16927,[M+H]+,20.0,test,CCCn1ccc2sc(C)c(C(=O)N3CCN(c4ccccn4)CC3)c2c1=O +542650,CCCn1ccc2sc(C)c(C(=O)N3CCN(c4ccccn4)CC3)c2c1=O,397.16927,[M+H]+,20.0,test,CCCn1ccc2sc(C)c(C(=O)N3CCN(c4ccccn4)CC3)c2c1=O +542651,CCCn1ccc2sc(C)c(C(=O)N3CCN(c4ccccn4)CC3)c2c1=O,397.16927,[M+H]+,60.0,test,CCCn1ccc2sc(C)c(C(=O)N3CCN(c4ccccn4)CC3)c2c1=O +542652,CCCn1ccc2sc(C)c(C(=O)N3CCN(c4ccccn4)CC3)c2c1=O,397.16927,[M+H]+,30.0,test,CCCn1ccc2sc(C)c(C(=O)N3CCN(c4ccccn4)CC3)c2c1=O +542653,CCCn1ccc2sc(C)c(C(=O)N3CCN(c4ccccn4)CC3)c2c1=O,397.16927,[M+H]+,20.0,test,CCCn1ccc2sc(C)c(C(=O)N3CCN(c4ccccn4)CC3)c2c1=O +542654,CCCn1ccc2sc(C)c(C(=O)N3CCN(c4ccccn4)CC3)c2c1=O,397.16927,[M+H]+,30.0,test,CCCn1ccc2sc(C)c(C(=O)N3CCN(c4ccccn4)CC3)c2c1=O +542655,CCCn1ccc2sc(C)c(C(=O)N3CCN(c4ccccn4)CC3)c2c1=O,397.16927,[M+H]+,60.0,test,CCCn1ccc2sc(C)c(C(=O)N3CCN(c4ccccn4)CC3)c2c1=O +542656,CCCn1ccc2sc(C)c(C(=O)N3CCN(c4ccccn4)CC3)c2c1=O,397.16927,[M+H]+,20.0,test,CCCn1ccc2sc(C)c(C(=O)N3CCN(c4ccccn4)CC3)c2c1=O +542657,COc1ccc(-c2nc(C)c3c(N)c(C(=O)NC4CCCCC4)sc3n2)cc1,397.16927,[M+H]+,45.0,test,COc1ccc(-c2nc(C)c3c(N)c(C(=O)NC4CCCCC4)sc3n2)cc1 +542658,COc1ccc(-c2nc(C)c3c(N)c(C(=O)NC4CCCCC4)sc3n2)cc1,397.16927,[M+H]+,45.0,test,COc1ccc(-c2nc(C)c3c(N)c(C(=O)NC4CCCCC4)sc3n2)cc1 +542659,COc1ccc(-c2nc(C)c3c(N)c(C(=O)NC4CCCCC4)sc3n2)cc1,397.16927,[M+H]+,45.0,test,COc1ccc(-c2nc(C)c3c(N)c(C(=O)NC4CCCCC4)sc3n2)cc1 +542660,COc1ccc(-c2nc(C)c3c(N)c(C(=O)NC4CCCCC4)sc3n2)cc1,397.16927,[M+H]+,60.0,test,COc1ccc(-c2nc(C)c3c(N)c(C(=O)NC4CCCCC4)sc3n2)cc1 +542661,COc1ccc(-c2nc(C)c3c(N)c(C(=O)NC4CCCCC4)sc3n2)cc1,397.16927,[M+H]+,20.0,test,COc1ccc(-c2nc(C)c3c(N)c(C(=O)NC4CCCCC4)sc3n2)cc1 +542662,CCc1nc(-c2cc(S(=O)(=O)NCC(=O)NC3CCCc4ccccc43)c(C)s2)no1,459.11662,[M-H]-,20.0,test,CCc1nc(-c2cc(S(=O)(=O)NCC(=O)NC3CCCc4ccccc43)c(C)s2)no1 +542663,CCc1nc(-c2cc(S(=O)(=O)NCC(=O)NC3CCCc4ccccc43)c(C)s2)no1,459.11662,[M-H]-,20.0,test,CCc1nc(-c2cc(S(=O)(=O)NCC(=O)NC3CCCc4ccccc43)c(C)s2)no1 +542664,CCc1nc(-c2cc(S(=O)(=O)NCC(=O)NC3CCCc4ccccc43)c(C)s2)no1,459.11662,[M-H]-,60.0,test,CCc1nc(-c2cc(S(=O)(=O)NCC(=O)NC3CCCc4ccccc43)c(C)s2)no1 +542665,CCc1nc(-c2cc(S(=O)(=O)NCC(=O)NC3CCCc4ccccc43)c(C)s2)no1,459.11662,[M-H]-,30.0,test,CCc1nc(-c2cc(S(=O)(=O)NCC(=O)NC3CCCc4ccccc43)c(C)s2)no1 +542666,CCc1nc(-c2cc(S(=O)(=O)NCC(=O)NC3CCCc4ccccc43)c(C)s2)no1,459.11662,[M-H]-,20.0,test,CCc1nc(-c2cc(S(=O)(=O)NCC(=O)NC3CCCc4ccccc43)c(C)s2)no1 +542667,CCc1nc(-c2cc(S(=O)(=O)NCC(=O)NC3CCCc4ccccc43)c(C)s2)no1,459.11662,[M-H]-,60.0,test,CCc1nc(-c2cc(S(=O)(=O)NCC(=O)NC3CCCc4ccccc43)c(C)s2)no1 +542668,CCc1nc(-c2cc(S(=O)(=O)NCC(=O)NC3CCCc4ccccc43)c(C)s2)no1,459.11662,[M-H]-,30.0,test,CCc1nc(-c2cc(S(=O)(=O)NCC(=O)NC3CCCc4ccccc43)c(C)s2)no1 +542669,CCc1nc(-c2cc(S(=O)(=O)NCC(=O)NC3CCCc4ccccc43)c(C)s2)no1,459.11662,[M-H]-,20.0,test,CCc1nc(-c2cc(S(=O)(=O)NCC(=O)NC3CCCc4ccccc43)c(C)s2)no1 +542670,CCc1nc(-c2cc(S(=O)(=O)NCC(=O)NC3CCCc4ccccc43)c(C)s2)no1,461.13117,[M+H]+,20.0,test,CCc1nc(-c2cc(S(=O)(=O)NCC(=O)NC3CCCc4ccccc43)c(C)s2)no1 +542671,CCc1nc(-c2cc(S(=O)(=O)NCC(=O)NC3CCCc4ccccc43)c(C)s2)no1,461.13117,[M+H]+,20.0,test,CCc1nc(-c2cc(S(=O)(=O)NCC(=O)NC3CCCc4ccccc43)c(C)s2)no1 +542672,CCc1nc(-c2cc(S(=O)(=O)NCC(=O)NC3CCCc4ccccc43)c(C)s2)no1,461.13117,[M+H]+,60.0,test,CCc1nc(-c2cc(S(=O)(=O)NCC(=O)NC3CCCc4ccccc43)c(C)s2)no1 +542673,CCc1nc(-c2cc(S(=O)(=O)NCC(=O)NC3CCCc4ccccc43)c(C)s2)no1,461.13117,[M+H]+,15.0,test,CCc1nc(-c2cc(S(=O)(=O)NCC(=O)NC3CCCc4ccccc43)c(C)s2)no1 +542674,CCc1nc(-c2cc(S(=O)(=O)NCC(=O)NC3CCCc4ccccc43)c(C)s2)no1,461.13117,[M+H]+,20.0,test,CCc1nc(-c2cc(S(=O)(=O)NCC(=O)NC3CCCc4ccccc43)c(C)s2)no1 +542675,Cc1cc(C)nc(SCc2c(C(=O)NC3CCCC3)nnn2-c2ccccc2)n1,409.18051,[M+H]+,20.0,test,Cc1cc(C)nc(SCc2c(C(=O)NC3CCCC3)nnn2-c2ccccc2)n1 +542676,Cc1cc(C)nc(SCc2c(C(=O)NC3CCCC3)nnn2-c2ccccc2)n1,409.18051,[M+H]+,20.0,test,Cc1cc(C)nc(SCc2c(C(=O)NC3CCCC3)nnn2-c2ccccc2)n1 +542677,Cc1cc(C)nc(SCc2c(C(=O)NC3CCCC3)nnn2-c2ccccc2)n1,409.18051,[M+H]+,60.0,test,Cc1cc(C)nc(SCc2c(C(=O)NC3CCCC3)nnn2-c2ccccc2)n1 +542678,Cc1cc(C)nc(SCc2c(C(=O)NC3CCCC3)nnn2-c2ccccc2)n1,409.18051,[M+H]+,30.0,test,Cc1cc(C)nc(SCc2c(C(=O)NC3CCCC3)nnn2-c2ccccc2)n1 +542679,Cc1cc(C)nc(SCc2c(C(=O)NC3CCCC3)nnn2-c2ccccc2)n1,409.18051,[M+H]+,20.0,test,Cc1cc(C)nc(SCc2c(C(=O)NC3CCCC3)nnn2-c2ccccc2)n1 +542680,Cc1cc(C)nc(SCc2c(C(=O)NC3CCCC3)nnn2-c2ccccc2)n1,409.18051,[M+H]+,30.0,test,Cc1cc(C)nc(SCc2c(C(=O)NC3CCCC3)nnn2-c2ccccc2)n1 +542681,Cc1cc(C)nc(SCc2c(C(=O)NC3CCCC3)nnn2-c2ccccc2)n1,409.18051,[M+H]+,60.0,test,Cc1cc(C)nc(SCc2c(C(=O)NC3CCCC3)nnn2-c2ccccc2)n1 +542682,Cc1cc(C)nc(SCc2c(C(=O)NC3CCCC3)nnn2-c2ccccc2)n1,409.18051,[M+H]+,20.0,test,Cc1cc(C)nc(SCc2c(C(=O)NC3CCCC3)nnn2-c2ccccc2)n1 +542683,Cc1cc(=O)n(CC(C)(O)C(=O)N2CCC(c3ccc(Br)cc3)CC2)cc1,433.11213,[M+H]+,20.0,test,Cc1ccn(CC(C)(O)C(=O)N2CCC(c3ccc(Br)cc3)CC2)c(=O)c1 +542684,Cc1cc(=O)n(CC(C)(O)C(=O)N2CCC(c3ccc(Br)cc3)CC2)cc1,433.11213,[M+H]+,20.0,test,Cc1ccn(CC(C)(O)C(=O)N2CCC(c3ccc(Br)cc3)CC2)c(=O)c1 +542685,Cc1cc(=O)n(CC(C)(O)C(=O)N2CCC(c3ccc(Br)cc3)CC2)cc1,433.11213,[M+H]+,60.0,test,Cc1ccn(CC(C)(O)C(=O)N2CCC(c3ccc(Br)cc3)CC2)c(=O)c1 +542686,Cc1cc(=O)n(CC(C)(O)C(=O)N2CCC(c3ccc(Br)cc3)CC2)cc1,433.11213,[M+H]+,15.0,test,Cc1ccn(CC(C)(O)C(=O)N2CCC(c3ccc(Br)cc3)CC2)c(=O)c1 +542687,Cc1cc(=O)n(CC(C)(O)C(=O)N2CCC(c3ccc(Br)cc3)CC2)cc1,433.11213,[M+H]+,20.0,test,Cc1ccn(CC(C)(O)C(=O)N2CCC(c3ccc(Br)cc3)CC2)c(=O)c1 +542688,CCOc1cc(N)c(Cl)cc1C(=O)NCC1CN(Cc2ccc(F)cc2)CCO1,422.16412,[M+H]+,20.0,test,CCOc1cc(N)c(Cl)cc1C(=O)NCC1CN(Cc2ccc(F)cc2)CCO1 +542689,CCOc1cc(N)c(Cl)cc1C(=O)NCC1CN(Cc2ccc(F)cc2)CCO1,422.16412,[M+H]+,20.0,test,CCOc1cc(N)c(Cl)cc1C(=O)NCC1CN(Cc2ccc(F)cc2)CCO1 +542690,CCOc1cc(N)c(Cl)cc1C(=O)NCC1CN(Cc2ccc(F)cc2)CCO1,422.16412,[M+H]+,60.0,test,CCOc1cc(N)c(Cl)cc1C(=O)NCC1CN(Cc2ccc(F)cc2)CCO1 +542691,CCOc1cc(N)c(Cl)cc1C(=O)NCC1CN(Cc2ccc(F)cc2)CCO1,422.16412,[M+H]+,30.0,test,CCOc1cc(N)c(Cl)cc1C(=O)NCC1CN(Cc2ccc(F)cc2)CCO1 +542692,CCOc1cc(N)c(Cl)cc1C(=O)NCC1CN(Cc2ccc(F)cc2)CCO1,422.16412,[M+H]+,20.0,test,CCOc1cc(N)c(Cl)cc1C(=O)NCC1CN(Cc2ccc(F)cc2)CCO1 +542693,CCOc1cc(N)c(Cl)cc1C(=O)NCC1CN(Cc2ccc(F)cc2)CCO1,422.16412,[M+H]+,60.0,test,CCOc1cc(N)c(Cl)cc1C(=O)NCC1CN(Cc2ccc(F)cc2)CCO1 +542694,CCOc1cc(N)c(Cl)cc1C(=O)NCC1CN(Cc2ccc(F)cc2)CCO1,422.16412,[M+H]+,30.0,test,CCOc1cc(N)c(Cl)cc1C(=O)NCC1CN(Cc2ccc(F)cc2)CCO1 +542695,CCOc1cc(N)c(Cl)cc1C(=O)NCC1CN(Cc2ccc(F)cc2)CCO1,422.16412,[M+H]+,20.0,test,CCOc1cc(N)c(Cl)cc1C(=O)NCC1CN(Cc2ccc(F)cc2)CCO1 +542696,CCOc1cc(N)c(Cl)cc1C(=O)NCC1CN(Cc2ccc(F)cc2)CCO1,422.16412,[M+H]+,20.0,test,CCOc1cc(N)c(Cl)cc1C(=O)NCC1CN(Cc2ccc(F)cc2)CCO1 +542697,CCOc1cc(N)c(Cl)cc1C(=O)NCC1CN(Cc2ccc(F)cc2)CCO1,422.16412,[M+H]+,20.0,test,CCOc1cc(N)c(Cl)cc1C(=O)NCC1CN(Cc2ccc(F)cc2)CCO1 +542698,CCOc1cc(N)c(Cl)cc1C(=O)NCC1CN(Cc2ccc(F)cc2)CCO1,422.16412,[M+H]+,60.0,test,CCOc1cc(N)c(Cl)cc1C(=O)NCC1CN(Cc2ccc(F)cc2)CCO1 +542699,CCOc1cc(N)c(Cl)cc1C(=O)NCC1CN(Cc2ccc(F)cc2)CCO1,422.16412,[M+H]+,30.0,test,CCOc1cc(N)c(Cl)cc1C(=O)NCC1CN(Cc2ccc(F)cc2)CCO1 +542700,CCOc1cc(N)c(Cl)cc1C(=O)NCC1CN(Cc2ccc(F)cc2)CCO1,422.16412,[M+H]+,20.0,test,CCOc1cc(N)c(Cl)cc1C(=O)NCC1CN(Cc2ccc(F)cc2)CCO1 +542701,CCOc1cc(N)c(Cl)cc1C(=O)NCC1CN(Cc2ccc(F)cc2)CCO1,422.16412,[M+H]+,60.0,test,CCOc1cc(N)c(Cl)cc1C(=O)NCC1CN(Cc2ccc(F)cc2)CCO1 +542702,CCOc1cc(N)c(Cl)cc1C(=O)NCC1CN(Cc2ccc(F)cc2)CCO1,422.16412,[M+H]+,30.0,test,CCOc1cc(N)c(Cl)cc1C(=O)NCC1CN(Cc2ccc(F)cc2)CCO1 +542703,CCOc1cc(N)c(Cl)cc1C(=O)NCC1CN(Cc2ccc(F)cc2)CCO1,422.16412,[M+H]+,20.0,test,CCOc1cc(N)c(Cl)cc1C(=O)NCC1CN(Cc2ccc(F)cc2)CCO1 +542704,Cc1nc2n(c(=O)c1C)C(CC(=O)N1CCC(COc3ccncc3Cl)CC1)CS2,449.14086,[M+H]+,20.0,test,Cc1nc2n(c(=O)c1C)C(CC(=O)N1CCC(COc3ccncc3Cl)CC1)CS2 +542705,Cc1nc2n(c(=O)c1C)C(CC(=O)N1CCC(COc3ccncc3Cl)CC1)CS2,449.14086,[M+H]+,20.0,test,Cc1nc2n(c(=O)c1C)C(CC(=O)N1CCC(COc3ccncc3Cl)CC1)CS2 +542706,Cc1nc2n(c(=O)c1C)C(CC(=O)N1CCC(COc3ccncc3Cl)CC1)CS2,449.14086,[M+H]+,60.0,test,Cc1nc2n(c(=O)c1C)C(CC(=O)N1CCC(COc3ccncc3Cl)CC1)CS2 +542707,Cc1nc2n(c(=O)c1C)C(CC(=O)N1CCC(COc3ccncc3Cl)CC1)CS2,449.14086,[M+H]+,30.0,test,Cc1nc2n(c(=O)c1C)C(CC(=O)N1CCC(COc3ccncc3Cl)CC1)CS2 +542708,Cc1nc2n(c(=O)c1C)C(CC(=O)N1CCC(COc3ccncc3Cl)CC1)CS2,449.14086,[M+H]+,20.0,test,Cc1nc2n(c(=O)c1C)C(CC(=O)N1CCC(COc3ccncc3Cl)CC1)CS2 +542709,NC1(C(=O)N[C@@H](CCO)c2ccc(Cl)cc2)CCN(c2c3cc[nH]c3ncn2)CC1,427.16548,[M-H]-,20.0,test,NC1(C(=O)N[C@@H](CCO)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1 +542710,NC1(C(=O)N[C@@H](CCO)c2ccc(Cl)cc2)CCN(c2c3cc[nH]c3ncn2)CC1,427.16548,[M-H]-,20.0,test,NC1(C(=O)N[C@@H](CCO)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1 +542711,NC1(C(=O)N[C@@H](CCO)c2ccc(Cl)cc2)CCN(c2c3cc[nH]c3ncn2)CC1,427.16548,[M-H]-,60.0,test,NC1(C(=O)N[C@@H](CCO)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1 +542712,NC1(C(=O)N[C@@H](CCO)c2ccc(Cl)cc2)CCN(c2c3cc[nH]c3ncn2)CC1,427.16548,[M-H]-,20.0,test,NC1(C(=O)N[C@@H](CCO)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1 +542713,NC1(C(=O)N[C@@H](CCO)c2ccc(Cl)cc2)CCN(c2c3cc[nH]c3ncn2)CC1,427.16548,[M-H]-,45.0,test,NC1(C(=O)N[C@@H](CCO)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1 +542714,NC1(C(=O)N[C@@H](CCO)c2ccc(Cl)cc2)CCN(c2c3cc[nH]c3ncn2)CC1,473.17095,[M+FA]-,20.0,test,NC1(C(=O)N[C@@H](CCO)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1 +542715,NC1(C(=O)N[C@@H](CCO)c2ccc(Cl)cc2)CCN(c2c3cc[nH]c3ncn2)CC1,473.17095,[M+FA]-,20.0,test,NC1(C(=O)N[C@@H](CCO)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1 +542716,NC1(C(=O)N[C@@H](CCO)c2ccc(Cl)cc2)CCN(c2c3cc[nH]c3ncn2)CC1,473.17095,[M+FA]-,60.0,test,NC1(C(=O)N[C@@H](CCO)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1 +542717,NC1(C(=O)N[C@@H](CCO)c2ccc(Cl)cc2)CCN(c2c3cc[nH]c3ncn2)CC1,473.17095,[M+FA]-,15.0,test,NC1(C(=O)N[C@@H](CCO)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1 +542718,NC1(C(=O)N[C@@H](CCO)c2ccc(Cl)cc2)CCN(c2c3cc[nH]c3ncn2)CC1,473.17095,[M+FA]-,20.0,test,NC1(C(=O)N[C@@H](CCO)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1 +542719,NC1(C(=O)N[C@@H](CCO)c2ccc(Cl)cc2)CCN(c2c3cc[nH]c3ncn2)CC1,429.18003,[M+H]+,20.0,test,NC1(C(=O)N[C@@H](CCO)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1 +542720,NC1(C(=O)N[C@@H](CCO)c2ccc(Cl)cc2)CCN(c2c3cc[nH]c3ncn2)CC1,429.18003,[M+H]+,20.0,test,NC1(C(=O)N[C@@H](CCO)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1 +542721,NC1(C(=O)N[C@@H](CCO)c2ccc(Cl)cc2)CCN(c2c3cc[nH]c3ncn2)CC1,429.18003,[M+H]+,60.0,test,NC1(C(=O)N[C@@H](CCO)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1 +542722,NC1(C(=O)N[C@@H](CCO)c2ccc(Cl)cc2)CCN(c2c3cc[nH]c3ncn2)CC1,429.18003,[M+H]+,20.0,test,NC1(C(=O)N[C@@H](CCO)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1 +542723,NC1(C(=O)N[C@@H](CCO)c2ccc(Cl)cc2)CCN(c2c3cc[nH]c3ncn2)CC1,429.18003,[M+H]+,45.0,test,NC1(C(=O)N[C@@H](CCO)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1 +542724,O=C(COc1ccccc1)N1CCC(CNS(=O)(=O)Cc2cccc(F)c2)CC1,419.14463,[M-H]-,20.0,test,O=C(COc1ccccc1)N1CCC(CNS(=O)(=O)Cc2cccc(F)c2)CC1 +542725,O=C(COc1ccccc1)N1CCC(CNS(=O)(=O)Cc2cccc(F)c2)CC1,419.14463,[M-H]-,20.0,test,O=C(COc1ccccc1)N1CCC(CNS(=O)(=O)Cc2cccc(F)c2)CC1 +542726,O=C(COc1ccccc1)N1CCC(CNS(=O)(=O)Cc2cccc(F)c2)CC1,419.14463,[M-H]-,45.0,test,O=C(COc1ccccc1)N1CCC(CNS(=O)(=O)Cc2cccc(F)c2)CC1 +542727,O=C(COc1ccccc1)N1CCC(CNS(=O)(=O)Cc2cccc(F)c2)CC1,419.14463,[M-H]-,60.0,test,O=C(COc1ccccc1)N1CCC(CNS(=O)(=O)Cc2cccc(F)c2)CC1 +542728,O=C(COc1ccccc1)N1CCC(CNS(=O)(=O)Cc2cccc(F)c2)CC1,419.14463,[M-H]-,20.0,test,O=C(COc1ccccc1)N1CCC(CNS(=O)(=O)Cc2cccc(F)c2)CC1 +542729,O=C(COc1ccccc1)N1CCC(CNS(=O)(=O)Cc2cccc(F)c2)CC1,419.14463,[M-H]-,45.0,test,O=C(COc1ccccc1)N1CCC(CNS(=O)(=O)Cc2cccc(F)c2)CC1 +542730,O=C(COc1ccccc1)N1CCC(CNS(=O)(=O)Cc2cccc(F)c2)CC1,419.14463,[M-H]-,60.0,test,O=C(COc1ccccc1)N1CCC(CNS(=O)(=O)Cc2cccc(F)c2)CC1 +542731,O=C(COc1ccccc1)N1CCC(CNS(=O)(=O)Cc2cccc(F)c2)CC1,419.14463,[M-H]-,20.0,test,O=C(COc1ccccc1)N1CCC(CNS(=O)(=O)Cc2cccc(F)c2)CC1 +542732,O=C(COc1ccccc1)N1CCC(CNS(=O)(=O)Cc2cccc(F)c2)CC1,455.12131,[M+Cl]-,20.0,test,O=C(COc1ccccc1)N1CCC(CNS(=O)(=O)Cc2cccc(F)c2)CC1 +542733,O=C(COc1ccccc1)N1CCC(CNS(=O)(=O)Cc2cccc(F)c2)CC1,455.12131,[M+Cl]-,20.0,test,O=C(COc1ccccc1)N1CCC(CNS(=O)(=O)Cc2cccc(F)c2)CC1 +542734,O=C(COc1ccccc1)N1CCC(CNS(=O)(=O)Cc2cccc(F)c2)CC1,455.12131,[M+Cl]-,60.0,test,O=C(COc1ccccc1)N1CCC(CNS(=O)(=O)Cc2cccc(F)c2)CC1 +542735,O=C(COc1ccccc1)N1CCC(CNS(=O)(=O)Cc2cccc(F)c2)CC1,465.15011,[M+FA]-,20.0,test,O=C(COc1ccccc1)N1CCC(CNS(=O)(=O)Cc2cccc(F)c2)CC1 +542736,O=C(COc1ccccc1)N1CCC(CNS(=O)(=O)Cc2cccc(F)c2)CC1,465.15011,[M+FA]-,20.0,test,O=C(COc1ccccc1)N1CCC(CNS(=O)(=O)Cc2cccc(F)c2)CC1 +542737,O=C(COc1ccccc1)N1CCC(CNS(=O)(=O)Cc2cccc(F)c2)CC1,465.15011,[M+FA]-,60.0,test,O=C(COc1ccccc1)N1CCC(CNS(=O)(=O)Cc2cccc(F)c2)CC1 +542738,O=C(COc1ccccc1)N1CCC(CNS(=O)(=O)Cc2cccc(F)c2)CC1,465.15011,[M+FA]-,15.0,test,O=C(COc1ccccc1)N1CCC(CNS(=O)(=O)Cc2cccc(F)c2)CC1 +542739,O=C(COc1ccccc1)N1CCC(CNS(=O)(=O)Cc2cccc(F)c2)CC1,465.15011,[M+FA]-,20.0,test,O=C(COc1ccccc1)N1CCC(CNS(=O)(=O)Cc2cccc(F)c2)CC1 +542740,O=C(COc1ccccc1)N1CCC(CNS(=O)(=O)Cc2cccc(F)c2)CC1,421.15918,[M+H]+,20.0,test,O=C(COc1ccccc1)N1CCC(CNS(=O)(=O)Cc2cccc(F)c2)CC1 +542741,O=C(COc1ccccc1)N1CCC(CNS(=O)(=O)Cc2cccc(F)c2)CC1,421.15918,[M+H]+,20.0,test,O=C(COc1ccccc1)N1CCC(CNS(=O)(=O)Cc2cccc(F)c2)CC1 +542742,O=C(COc1ccccc1)N1CCC(CNS(=O)(=O)Cc2cccc(F)c2)CC1,421.15918,[M+H]+,60.0,test,O=C(COc1ccccc1)N1CCC(CNS(=O)(=O)Cc2cccc(F)c2)CC1 +542743,O=C(COc1ccccc1)N1CCC(CNS(=O)(=O)Cc2cccc(F)c2)CC1,421.15918,[M+H]+,30.0,test,O=C(COc1ccccc1)N1CCC(CNS(=O)(=O)Cc2cccc(F)c2)CC1 +542744,O=C(COc1ccccc1)N1CCC(CNS(=O)(=O)Cc2cccc(F)c2)CC1,421.15918,[M+H]+,20.0,test,O=C(COc1ccccc1)N1CCC(CNS(=O)(=O)Cc2cccc(F)c2)CC1 +542745,O=C(COc1ccccc1)N1CCC(CNS(=O)(=O)Cc2cccc(F)c2)CC1,421.15918,[M+H]+,60.0,test,O=C(COc1ccccc1)N1CCC(CNS(=O)(=O)Cc2cccc(F)c2)CC1 +542746,O=C(COc1ccccc1)N1CCC(CNS(=O)(=O)Cc2cccc(F)c2)CC1,421.15918,[M+H]+,30.0,test,O=C(COc1ccccc1)N1CCC(CNS(=O)(=O)Cc2cccc(F)c2)CC1 +542747,O=C(COc1ccccc1)N1CCC(CNS(=O)(=O)Cc2cccc(F)c2)CC1,421.15918,[M+H]+,20.0,test,O=C(COc1ccccc1)N1CCC(CNS(=O)(=O)Cc2cccc(F)c2)CC1 +542748,CCNC(=O)Nc1nc2c(cc(-c3cnc(C(C)(C)O)nc3)c(F)c2[C@H]2CCCO2)[nH]1,427.18994,[M-H]-,20.0,test,CCNC(=O)Nc1nc2c([C@H]3CCCO3)c(F)c(-c3cnc(C(C)(C)O)nc3)cc2[nH]1 +542749,CCNC(=O)Nc1nc2c(cc(-c3cnc(C(C)(C)O)nc3)c(F)c2[C@H]2CCCO2)[nH]1,427.18994,[M-H]-,20.0,test,CCNC(=O)Nc1nc2c([C@H]3CCCO3)c(F)c(-c3cnc(C(C)(C)O)nc3)cc2[nH]1 +542750,CCNC(=O)Nc1nc2c(cc(-c3cnc(C(C)(C)O)nc3)c(F)c2[C@H]2CCCO2)[nH]1,427.18994,[M-H]-,60.0,test,CCNC(=O)Nc1nc2c([C@H]3CCCO3)c(F)c(-c3cnc(C(C)(C)O)nc3)cc2[nH]1 +542751,CCNC(=O)Nc1nc2c(cc(-c3cnc(C(C)(C)O)nc3)c(F)c2[C@H]2CCCO2)[nH]1,427.18994,[M-H]-,30.0,test,CCNC(=O)Nc1nc2c([C@H]3CCCO3)c(F)c(-c3cnc(C(C)(C)O)nc3)cc2[nH]1 +542752,CCNC(=O)Nc1nc2c(cc(-c3cnc(C(C)(C)O)nc3)c(F)c2[C@H]2CCCO2)[nH]1,427.18994,[M-H]-,20.0,test,CCNC(=O)Nc1nc2c([C@H]3CCCO3)c(F)c(-c3cnc(C(C)(C)O)nc3)cc2[nH]1 +542753,CCNC(=O)Nc1nc2c(cc(-c3cnc(C(C)(C)O)nc3)c(F)c2[C@H]2CCCO2)[nH]1,429.20449,[M+H]+,20.0,test,CCNC(=O)Nc1nc2c([C@H]3CCCO3)c(F)c(-c3cnc(C(C)(C)O)nc3)cc2[nH]1 +542754,CCNC(=O)Nc1nc2c(cc(-c3cnc(C(C)(C)O)nc3)c(F)c2[C@H]2CCCO2)[nH]1,429.20449,[M+H]+,20.0,test,CCNC(=O)Nc1nc2c([C@H]3CCCO3)c(F)c(-c3cnc(C(C)(C)O)nc3)cc2[nH]1 +542755,CCNC(=O)Nc1nc2c(cc(-c3cnc(C(C)(C)O)nc3)c(F)c2[C@H]2CCCO2)[nH]1,429.20449,[M+H]+,60.0,test,CCNC(=O)Nc1nc2c([C@H]3CCCO3)c(F)c(-c3cnc(C(C)(C)O)nc3)cc2[nH]1 +542756,CCNC(=O)Nc1nc2c(cc(-c3cnc(C(C)(C)O)nc3)c(F)c2[C@H]2CCCO2)[nH]1,429.20449,[M+H]+,30.0,test,CCNC(=O)Nc1nc2c([C@H]3CCCO3)c(F)c(-c3cnc(C(C)(C)O)nc3)cc2[nH]1 +542757,CCNC(=O)Nc1nc2c(cc(-c3cnc(C(C)(C)O)nc3)c(F)c2[C@H]2CCCO2)[nH]1,429.20449,[M+H]+,20.0,test,CCNC(=O)Nc1nc2c([C@H]3CCCO3)c(F)c(-c3cnc(C(C)(C)O)nc3)cc2[nH]1 +542758,COC1CCCCC1C(=O)NCc1ccc(C(=O)Nc2ccncc2)cc1,366.18232,[M-H]-,20.0,test,COC1CCCCC1C(=O)NCc1ccc(C(=O)Nc2ccncc2)cc1 +542759,COC1CCCCC1C(=O)NCc1ccc(C(=O)Nc2ccncc2)cc1,366.18232,[M-H]-,20.0,test,COC1CCCCC1C(=O)NCc1ccc(C(=O)Nc2ccncc2)cc1 +542760,COC1CCCCC1C(=O)NCc1ccc(C(=O)Nc2ccncc2)cc1,366.18232,[M-H]-,60.0,test,COC1CCCCC1C(=O)NCc1ccc(C(=O)Nc2ccncc2)cc1 +542761,COC1CCCCC1C(=O)NCc1ccc(C(=O)Nc2ccncc2)cc1,366.18232,[M-H]-,20.0,test,COC1CCCCC1C(=O)NCc1ccc(C(=O)Nc2ccncc2)cc1 +542762,COC1CCCCC1C(=O)NCc1ccc(C(=O)Nc2ccncc2)cc1,366.18232,[M-H]-,45.0,test,COC1CCCCC1C(=O)NCc1ccc(C(=O)Nc2ccncc2)cc1 +542763,COC1CCCCC1C(=O)NCc1ccc(C(=O)Nc2ccncc2)cc1,366.18232,[M-H]-,60.0,test,COC1CCCCC1C(=O)NCc1ccc(C(=O)Nc2ccncc2)cc1 +542764,COC1CCCCC1C(=O)NCc1ccc(C(=O)Nc2ccncc2)cc1,366.18232,[M-H]-,20.0,test,COC1CCCCC1C(=O)NCc1ccc(C(=O)Nc2ccncc2)cc1 +542765,COC1CCCCC1C(=O)NCc1ccc(C(=O)Nc2ccncc2)cc1,402.15899,[M+Cl]-,20.0,test,COC1CCCCC1C(=O)NCc1ccc(C(=O)Nc2ccncc2)cc1 +542766,COC1CCCCC1C(=O)NCc1ccc(C(=O)Nc2ccncc2)cc1,402.15899,[M+Cl]-,20.0,test,COC1CCCCC1C(=O)NCc1ccc(C(=O)Nc2ccncc2)cc1 +542767,COC1CCCCC1C(=O)NCc1ccc(C(=O)Nc2ccncc2)cc1,402.15899,[M+Cl]-,60.0,test,COC1CCCCC1C(=O)NCc1ccc(C(=O)Nc2ccncc2)cc1 +542768,COC1CCCCC1C(=O)NCc1ccc(C(=O)Nc2ccncc2)cc1,402.15899,[M+Cl]-,15.0,test,COC1CCCCC1C(=O)NCc1ccc(C(=O)Nc2ccncc2)cc1 +542769,COC1CCCCC1C(=O)NCc1ccc(C(=O)Nc2ccncc2)cc1,402.15899,[M+Cl]-,20.0,test,COC1CCCCC1C(=O)NCc1ccc(C(=O)Nc2ccncc2)cc1 +542770,COC1CCCCC1C(=O)NCc1ccc(C(=O)Nc2ccncc2)cc1,412.18779,[M+FA]-,15.0,test,COC1CCCCC1C(=O)NCc1ccc(C(=O)Nc2ccncc2)cc1 +542771,COC1CCCCC1C(=O)NCc1ccc(C(=O)Nc2ccncc2)cc1,412.18779,[M+FA]-,15.0,test,COC1CCCCC1C(=O)NCc1ccc(C(=O)Nc2ccncc2)cc1 +542772,COC1CCCCC1C(=O)NCc1ccc(C(=O)Nc2ccncc2)cc1,412.18779,[M+FA]-,60.0,test,COC1CCCCC1C(=O)NCc1ccc(C(=O)Nc2ccncc2)cc1 +542773,COC1CCCCC1C(=O)NCc1ccc(C(=O)Nc2ccncc2)cc1,412.18779,[M+FA]-,20.0,test,COC1CCCCC1C(=O)NCc1ccc(C(=O)Nc2ccncc2)cc1 +542774,COC1CCCCC1C(=O)NCc1ccc(C(=O)Nc2ccncc2)cc1,412.18779,[M+FA]-,15.0,test,COC1CCCCC1C(=O)NCc1ccc(C(=O)Nc2ccncc2)cc1 +542775,COc1c(-c2ccccn2)cc(C(=O)N2CCC(N(C)C(C)=O)CC2)cc1,368.19687,[M+H]+,20.0,test,COc1ccc(C(=O)N2CCC(N(C)C(C)=O)CC2)cc1-c1ccccn1 +542776,COc1c(-c2ccccn2)cc(C(=O)N2CCC(N(C)C(C)=O)CC2)cc1,368.19687,[M+H]+,20.0,test,COc1ccc(C(=O)N2CCC(N(C)C(C)=O)CC2)cc1-c1ccccn1 +542777,COc1c(-c2ccccn2)cc(C(=O)N2CCC(N(C)C(C)=O)CC2)cc1,368.19687,[M+H]+,60.0,test,COc1ccc(C(=O)N2CCC(N(C)C(C)=O)CC2)cc1-c1ccccn1 +542778,COc1c(-c2ccccn2)cc(C(=O)N2CCC(N(C)C(C)=O)CC2)cc1,368.19687,[M+H]+,30.0,test,COc1ccc(C(=O)N2CCC(N(C)C(C)=O)CC2)cc1-c1ccccn1 +542779,COc1c(-c2ccccn2)cc(C(=O)N2CCC(N(C)C(C)=O)CC2)cc1,368.19687,[M+H]+,20.0,test,COc1ccc(C(=O)N2CCC(N(C)C(C)=O)CC2)cc1-c1ccccn1 +542780,COc1c(-c2ccccn2)cc(C(=O)N2CCC(N(C)C(C)=O)CC2)cc1,368.19687,[M+H]+,60.0,test,COc1ccc(C(=O)N2CCC(N(C)C(C)=O)CC2)cc1-c1ccccn1 +542781,COc1c(-c2ccccn2)cc(C(=O)N2CCC(N(C)C(C)=O)CC2)cc1,368.19687,[M+H]+,30.0,test,COc1ccc(C(=O)N2CCC(N(C)C(C)=O)CC2)cc1-c1ccccn1 +542782,COc1c(-c2ccccn2)cc(C(=O)N2CCC(N(C)C(C)=O)CC2)cc1,368.19687,[M+H]+,20.0,test,COc1ccc(C(=O)N2CCC(N(C)C(C)=O)CC2)cc1-c1ccccn1 +542783,Cc1c(C)cc(OCCCC(=O)N2CCCc3c2nc(C(N)=O)cc3)cc1,368.19687,[M+H]+,20.0,test,Cc1ccc(OCCCC(=O)N2CCCc3ccc(C(N)=O)nc32)cc1C +542784,Cc1c(C)cc(OCCCC(=O)N2CCCc3c2nc(C(N)=O)cc3)cc1,368.19687,[M+H]+,20.0,test,Cc1ccc(OCCCC(=O)N2CCCc3ccc(C(N)=O)nc32)cc1C +542785,Cc1c(C)cc(OCCCC(=O)N2CCCc3c2nc(C(N)=O)cc3)cc1,368.19687,[M+H]+,30.0,test,Cc1ccc(OCCCC(=O)N2CCCc3ccc(C(N)=O)nc32)cc1C +542786,Cc1c(C)cc(OCCCC(=O)N2CCCc3c2nc(C(N)=O)cc3)cc1,368.19687,[M+H]+,60.0,test,Cc1ccc(OCCCC(=O)N2CCCc3ccc(C(N)=O)nc32)cc1C +542787,Cc1c(C)cc(OCCCC(=O)N2CCCc3c2nc(C(N)=O)cc3)cc1,368.19687,[M+H]+,15.0,test,Cc1ccc(OCCCC(=O)N2CCCc3ccc(C(N)=O)nc32)cc1C +542788,Cc1c(C)cc(OCCCC(=O)N2CCCc3c2nc(C(N)=O)cc3)cc1,368.19687,[M+H]+,20.0,test,Cc1ccc(OCCCC(=O)N2CCCc3ccc(C(N)=O)nc32)cc1C +542789,Cc1c(C)cc(OCCCC(=O)N2CCCc3c2nc(C(N)=O)cc3)cc1,368.19687,[M+H]+,60.0,test,Cc1ccc(OCCCC(=O)N2CCCc3ccc(C(N)=O)nc32)cc1C +542790,Cc1c(C)cc(OCCCC(=O)N2CCCc3c2nc(C(N)=O)cc3)cc1,368.19687,[M+H]+,20.0,test,Cc1ccc(OCCCC(=O)N2CCCc3ccc(C(N)=O)nc32)cc1C +542791,Cc1c(C)cc(OCCCC(=O)N2CCCc3c2nc(C(N)=O)cc3)cc1,390.17881,[M+Na]+,45.0,test,Cc1ccc(OCCCC(=O)N2CCCc3ccc(C(N)=O)nc32)cc1C +542792,Cc1c(C)cc(OCCCC(=O)N2CCCc3c2nc(C(N)=O)cc3)cc1,390.17881,[M+Na]+,45.0,test,Cc1ccc(OCCCC(=O)N2CCCc3ccc(C(N)=O)nc32)cc1C +542793,Cc1c(C)cc(OCCCC(=O)N2CCCc3c2nc(C(N)=O)cc3)cc1,390.17881,[M+Na]+,45.0,test,Cc1ccc(OCCCC(=O)N2CCCc3ccc(C(N)=O)nc32)cc1C +542794,COC1CCCCC1C(=O)NCc1ccc(C(=O)Nc2ccncc2)cc1,368.19687,[M+H]+,20.0,test,COC1CCCCC1C(=O)NCc1ccc(C(=O)Nc2ccncc2)cc1 +542795,COC1CCCCC1C(=O)NCc1ccc(C(=O)Nc2ccncc2)cc1,368.19687,[M+H]+,20.0,test,COC1CCCCC1C(=O)NCc1ccc(C(=O)Nc2ccncc2)cc1 +542796,COC1CCCCC1C(=O)NCc1ccc(C(=O)Nc2ccncc2)cc1,368.19687,[M+H]+,60.0,test,COC1CCCCC1C(=O)NCc1ccc(C(=O)Nc2ccncc2)cc1 +542797,COC1CCCCC1C(=O)NCc1ccc(C(=O)Nc2ccncc2)cc1,368.19687,[M+H]+,30.0,test,COC1CCCCC1C(=O)NCc1ccc(C(=O)Nc2ccncc2)cc1 +542798,COC1CCCCC1C(=O)NCc1ccc(C(=O)Nc2ccncc2)cc1,368.19687,[M+H]+,20.0,test,COC1CCCCC1C(=O)NCc1ccc(C(=O)Nc2ccncc2)cc1 +542799,COC1CCCCC1C(=O)NCc1ccc(C(=O)Nc2ccncc2)cc1,368.19687,[M+H]+,60.0,test,COC1CCCCC1C(=O)NCc1ccc(C(=O)Nc2ccncc2)cc1 +542800,COC1CCCCC1C(=O)NCc1ccc(C(=O)Nc2ccncc2)cc1,368.19687,[M+H]+,30.0,test,COC1CCCCC1C(=O)NCc1ccc(C(=O)Nc2ccncc2)cc1 +542801,COC1CCCCC1C(=O)NCc1ccc(C(=O)Nc2ccncc2)cc1,368.19687,[M+H]+,20.0,test,COC1CCCCC1C(=O)NCc1ccc(C(=O)Nc2ccncc2)cc1 +542802,CN1CCN(C(=O)C2CCCCN2C(=O)c2ccco2)Cc2ccccc21,368.19687,[M+H]+,20.0,test,CN1CCN(C(=O)C2CCCCN2C(=O)c2ccco2)Cc2ccccc21 +542803,CN1CCN(C(=O)C2CCCCN2C(=O)c2ccco2)Cc2ccccc21,368.19687,[M+H]+,20.0,test,CN1CCN(C(=O)C2CCCCN2C(=O)c2ccco2)Cc2ccccc21 +542804,CN1CCN(C(=O)C2CCCCN2C(=O)c2ccco2)Cc2ccccc21,368.19687,[M+H]+,60.0,test,CN1CCN(C(=O)C2CCCCN2C(=O)c2ccco2)Cc2ccccc21 +542805,CN1CCN(C(=O)C2CCCCN2C(=O)c2ccco2)Cc2ccccc21,368.19687,[M+H]+,15.0,test,CN1CCN(C(=O)C2CCCCN2C(=O)c2ccco2)Cc2ccccc21 +542806,CN1CCN(C(=O)C2CCCCN2C(=O)c2ccco2)Cc2ccccc21,368.19687,[M+H]+,20.0,test,CN1CCN(C(=O)C2CCCCN2C(=O)c2ccco2)Cc2ccccc21 +542807,CN1CCN(C(=O)C2CCCCN2C(=O)c2ccco2)Cc2ccccc21,368.19687,[M+H]+,60.0,test,CN1CCN(C(=O)C2CCCCN2C(=O)c2ccco2)Cc2ccccc21 +542808,CN1CCN(C(=O)C2CCCCN2C(=O)c2ccco2)Cc2ccccc21,368.19687,[M+H]+,15.0,test,CN1CCN(C(=O)C2CCCCN2C(=O)c2ccco2)Cc2ccccc21 +542809,CN1CCN(C(=O)C2CCCCN2C(=O)c2ccco2)Cc2ccccc21,368.19687,[M+H]+,20.0,test,CN1CCN(C(=O)C2CCCCN2C(=O)c2ccco2)Cc2ccccc21 +542810,CC(C)C(=O)Nc1nccc(C(=O)N2CCC(O)(c3ccccc3)CC2)c1,350.18631,[M+H-H2O]+,30.0,test,CC(C)C(=O)Nc1cc(C(=O)N2CCC(O)(c3ccccc3)CC2)ccn1 +542811,CC(C)C(=O)Nc1nccc(C(=O)N2CCC(O)(c3ccccc3)CC2)c1,350.18631,[M+H-H2O]+,30.0,test,CC(C)C(=O)Nc1cc(C(=O)N2CCC(O)(c3ccccc3)CC2)ccn1 +542812,CC(C)C(=O)Nc1nccc(C(=O)N2CCC(O)(c3ccccc3)CC2)c1,350.18631,[M+H-H2O]+,20.0,test,CC(C)C(=O)Nc1cc(C(=O)N2CCC(O)(c3ccccc3)CC2)ccn1 +542813,CC(C)C(=O)Nc1nccc(C(=O)N2CCC(O)(c3ccccc3)CC2)c1,350.18631,[M+H-H2O]+,60.0,test,CC(C)C(=O)Nc1cc(C(=O)N2CCC(O)(c3ccccc3)CC2)ccn1 +542814,CC(C)C(=O)Nc1nccc(C(=O)N2CCC(O)(c3ccccc3)CC2)c1,350.18631,[M+H-H2O]+,30.0,test,CC(C)C(=O)Nc1cc(C(=O)N2CCC(O)(c3ccccc3)CC2)ccn1 +542815,CC(C)C(=O)Nc1nccc(C(=O)N2CCC(O)(c3ccccc3)CC2)c1,368.19687,[M+H]+,20.0,test,CC(C)C(=O)Nc1cc(C(=O)N2CCC(O)(c3ccccc3)CC2)ccn1 +542816,CC(C)C(=O)Nc1nccc(C(=O)N2CCC(O)(c3ccccc3)CC2)c1,368.19687,[M+H]+,20.0,test,CC(C)C(=O)Nc1cc(C(=O)N2CCC(O)(c3ccccc3)CC2)ccn1 +542817,CC(C)C(=O)Nc1nccc(C(=O)N2CCC(O)(c3ccccc3)CC2)c1,368.19687,[M+H]+,60.0,test,CC(C)C(=O)Nc1cc(C(=O)N2CCC(O)(c3ccccc3)CC2)ccn1 +542818,CC(C)C(=O)Nc1nccc(C(=O)N2CCC(O)(c3ccccc3)CC2)c1,368.19687,[M+H]+,30.0,test,CC(C)C(=O)Nc1cc(C(=O)N2CCC(O)(c3ccccc3)CC2)ccn1 +542819,CC(C)C(=O)Nc1nccc(C(=O)N2CCC(O)(c3ccccc3)CC2)c1,368.19687,[M+H]+,20.0,test,CC(C)C(=O)Nc1cc(C(=O)N2CCC(O)(c3ccccc3)CC2)ccn1 +542820,CC(C)C(=O)Nc1nccc(C(=O)N2CCC(O)(c3ccccc3)CC2)c1,368.19687,[M+H]+,60.0,test,CC(C)C(=O)Nc1cc(C(=O)N2CCC(O)(c3ccccc3)CC2)ccn1 +542821,CC(C)C(=O)Nc1nccc(C(=O)N2CCC(O)(c3ccccc3)CC2)c1,368.19687,[M+H]+,30.0,test,CC(C)C(=O)Nc1cc(C(=O)N2CCC(O)(c3ccccc3)CC2)ccn1 +542822,CC(C)C(=O)Nc1nccc(C(=O)N2CCC(O)(c3ccccc3)CC2)c1,368.19687,[M+H]+,20.0,test,CC(C)C(=O)Nc1cc(C(=O)N2CCC(O)(c3ccccc3)CC2)ccn1 +542823,Cc1nc(C)c(-c2ccc(C3CCC(CC(=O)O)CC3)cc2)nc1C(N)=O,366.18232,[M-H]-,20.0,test,Cc1nc(C)c(-c2ccc(C3CCC(CC(=O)O)CC3)cc2)nc1C(N)=O +542824,Cc1nc(C)c(-c2ccc(C3CCC(CC(=O)O)CC3)cc2)nc1C(N)=O,366.18232,[M-H]-,20.0,test,Cc1nc(C)c(-c2ccc(C3CCC(CC(=O)O)CC3)cc2)nc1C(N)=O +542825,Cc1nc(C)c(-c2ccc(C3CCC(CC(=O)O)CC3)cc2)nc1C(N)=O,368.19687,[M+H]+,20.0,test,Cc1nc(C)c(-c2ccc(C3CCC(CC(=O)O)CC3)cc2)nc1C(N)=O +542826,Cc1nc(C)c(-c2ccc(C3CCC(CC(=O)O)CC3)cc2)nc1C(N)=O,368.19687,[M+H]+,20.0,test,Cc1nc(C)c(-c2ccc(C3CCC(CC(=O)O)CC3)cc2)nc1C(N)=O +542827,Cc1nc(C)c(-c2ccc(C3CCC(CC(=O)O)CC3)cc2)nc1C(N)=O,368.19687,[M+H]+,60.0,test,Cc1nc(C)c(-c2ccc(C3CCC(CC(=O)O)CC3)cc2)nc1C(N)=O +542828,Cc1nc(C)c(-c2ccc(C3CCC(CC(=O)O)CC3)cc2)nc1C(N)=O,368.19687,[M+H]+,20.0,test,Cc1nc(C)c(-c2ccc(C3CCC(CC(=O)O)CC3)cc2)nc1C(N)=O +542829,Cc1nc(C)c(-c2ccc(C3CCC(CC(=O)O)CC3)cc2)nc1C(N)=O,368.19687,[M+H]+,45.0,test,Cc1nc(C)c(-c2ccc(C3CCC(CC(=O)O)CC3)cc2)nc1C(N)=O +542830,Cc1nc(C)c(-c2ccc(C3CCC(CC(=O)O)CC3)cc2)nc1C(N)=O,368.19687,[M+H]+,60.0,test,Cc1nc(C)c(-c2ccc(C3CCC(CC(=O)O)CC3)cc2)nc1C(N)=O +542831,Cc1nc(C)c(-c2ccc(C3CCC(CC(=O)O)CC3)cc2)nc1C(N)=O,368.19687,[M+H]+,20.0,test,Cc1nc(C)c(-c2ccc(C3CCC(CC(=O)O)CC3)cc2)nc1C(N)=O +542832,Cc1nc(C)c(-c2ccc(C3CCC(CC(=O)O)CC3)cc2)nc1C(N)=O,368.19687,[M+H]+,45.0,test,Cc1nc(C)c(-c2ccc(C3CCC(CC(=O)O)CC3)cc2)nc1C(N)=O +542833,O=C(CC1(Cn2cccc2)CCCCC1)Nc1cc2c(cc1)NC(=O)CO2,366.18232,[M-H]-,20.0,test,O=C(CC1(Cn2cccc2)CCCCC1)Nc1ccc2c(c1)OCC(=O)N2 +542834,O=C(CC1(Cn2cccc2)CCCCC1)Nc1cc2c(cc1)NC(=O)CO2,366.18232,[M-H]-,20.0,test,O=C(CC1(Cn2cccc2)CCCCC1)Nc1ccc2c(c1)OCC(=O)N2 +542835,O=C(CC1(Cn2cccc2)CCCCC1)Nc1cc2c(cc1)NC(=O)CO2,366.18232,[M-H]-,60.0,test,O=C(CC1(Cn2cccc2)CCCCC1)Nc1ccc2c(c1)OCC(=O)N2 +542836,O=C(CC1(Cn2cccc2)CCCCC1)Nc1cc2c(cc1)NC(=O)CO2,366.18232,[M-H]-,20.0,test,O=C(CC1(Cn2cccc2)CCCCC1)Nc1ccc2c(c1)OCC(=O)N2 +542837,O=C(CC1(Cn2cccc2)CCCCC1)Nc1cc2c(cc1)NC(=O)CO2,366.18232,[M-H]-,45.0,test,O=C(CC1(Cn2cccc2)CCCCC1)Nc1ccc2c(c1)OCC(=O)N2 +542838,O=C(CC1(Cn2cccc2)CCCCC1)Nc1cc2c(cc1)NC(=O)CO2,366.18232,[M-H]-,60.0,test,O=C(CC1(Cn2cccc2)CCCCC1)Nc1ccc2c(c1)OCC(=O)N2 +542839,O=C(CC1(Cn2cccc2)CCCCC1)Nc1cc2c(cc1)NC(=O)CO2,366.18232,[M-H]-,20.0,test,O=C(CC1(Cn2cccc2)CCCCC1)Nc1ccc2c(c1)OCC(=O)N2 +542840,O=C(CC1(Cn2cccc2)CCCCC1)Nc1cc2c(cc1)NC(=O)CO2,366.18232,[M-H]-,45.0,test,O=C(CC1(Cn2cccc2)CCCCC1)Nc1ccc2c(c1)OCC(=O)N2 +542841,O=C(CC1(Cn2cccc2)CCCCC1)Nc1cc2c(cc1)NC(=O)CO2,402.15899,[M+Cl]-,20.0,test,O=C(CC1(Cn2cccc2)CCCCC1)Nc1ccc2c(c1)OCC(=O)N2 +542842,O=C(CC1(Cn2cccc2)CCCCC1)Nc1cc2c(cc1)NC(=O)CO2,412.18779,[M+FA]-,20.0,test,O=C(CC1(Cn2cccc2)CCCCC1)Nc1ccc2c(c1)OCC(=O)N2 +542843,O=C(CC1(Cn2cccc2)CCCCC1)Nc1cc2c(cc1)NC(=O)CO2,412.18779,[M+FA]-,20.0,test,O=C(CC1(Cn2cccc2)CCCCC1)Nc1ccc2c(c1)OCC(=O)N2 +542844,O=C(CC1(Cn2cccc2)CCCCC1)Nc1cc2c(cc1)NC(=O)CO2,412.18779,[M+FA]-,60.0,test,O=C(CC1(Cn2cccc2)CCCCC1)Nc1ccc2c(c1)OCC(=O)N2 +542845,O=C(CC1(Cn2cccc2)CCCCC1)Nc1cc2c(cc1)NC(=O)CO2,412.18779,[M+FA]-,15.0,test,O=C(CC1(Cn2cccc2)CCCCC1)Nc1ccc2c(c1)OCC(=O)N2 +542846,O=C(CC1(Cn2cccc2)CCCCC1)Nc1cc2c(cc1)NC(=O)CO2,412.18779,[M+FA]-,20.0,test,O=C(CC1(Cn2cccc2)CCCCC1)Nc1ccc2c(c1)OCC(=O)N2 +542847,COc1cccc(NC(=O)NCC#CCN(C)Cc2ccccc2)c1OC,366.18232,[M-H]-,20.0,test,COc1cccc(NC(=O)NCC#CCN(C)Cc2ccccc2)c1OC +542848,COc1cccc(NC(=O)NCC#CCN(C)Cc2ccccc2)c1OC,366.18232,[M-H]-,20.0,test,COc1cccc(NC(=O)NCC#CCN(C)Cc2ccccc2)c1OC +542849,COc1cccc(NC(=O)NCC#CCN(C)Cc2ccccc2)c1OC,366.18232,[M-H]-,60.0,test,COc1cccc(NC(=O)NCC#CCN(C)Cc2ccccc2)c1OC +542850,COc1cccc(NC(=O)NCC#CCN(C)Cc2ccccc2)c1OC,366.18232,[M-H]-,15.0,test,COc1cccc(NC(=O)NCC#CCN(C)Cc2ccccc2)c1OC +542851,COc1cccc(NC(=O)NCC#CCN(C)Cc2ccccc2)c1OC,366.18232,[M-H]-,20.0,test,COc1cccc(NC(=O)NCC#CCN(C)Cc2ccccc2)c1OC +542852,COc1cccc(NC(=O)NCC#CCN(C)Cc2ccccc2)c1OC,412.18779,[M+FA]-,20.0,test,COc1cccc(NC(=O)NCC#CCN(C)Cc2ccccc2)c1OC +542853,COc1cccc(NC(=O)NCC#CCN(C)Cc2ccccc2)c1OC,412.18779,[M+FA]-,20.0,test,COc1cccc(NC(=O)NCC#CCN(C)Cc2ccccc2)c1OC +542854,COc1cccc(NC(=O)NCC#CCN(C)Cc2ccccc2)c1OC,412.18779,[M+FA]-,60.0,test,COc1cccc(NC(=O)NCC#CCN(C)Cc2ccccc2)c1OC +542855,COc1cccc(NC(=O)NCC#CCN(C)Cc2ccccc2)c1OC,412.18779,[M+FA]-,15.0,test,COc1cccc(NC(=O)NCC#CCN(C)Cc2ccccc2)c1OC +542856,COc1cccc(NC(=O)NCC#CCN(C)Cc2ccccc2)c1OC,412.18779,[M+FA]-,20.0,test,COc1cccc(NC(=O)NCC#CCN(C)Cc2ccccc2)c1OC +542857,O=C(CC1(Cn2cccc2)CCCCC1)Nc1cc2c(cc1)NC(=O)CO2,368.19687,[M+H]+,20.0,test,O=C(CC1(Cn2cccc2)CCCCC1)Nc1ccc2c(c1)OCC(=O)N2 +542858,O=C(CC1(Cn2cccc2)CCCCC1)Nc1cc2c(cc1)NC(=O)CO2,368.19687,[M+H]+,20.0,test,O=C(CC1(Cn2cccc2)CCCCC1)Nc1ccc2c(c1)OCC(=O)N2 +542859,O=C(CC1(Cn2cccc2)CCCCC1)Nc1cc2c(cc1)NC(=O)CO2,368.19687,[M+H]+,60.0,test,O=C(CC1(Cn2cccc2)CCCCC1)Nc1ccc2c(c1)OCC(=O)N2 +542860,O=C(CC1(Cn2cccc2)CCCCC1)Nc1cc2c(cc1)NC(=O)CO2,368.19687,[M+H]+,15.0,test,O=C(CC1(Cn2cccc2)CCCCC1)Nc1ccc2c(c1)OCC(=O)N2 +542861,O=C(CC1(Cn2cccc2)CCCCC1)Nc1cc2c(cc1)NC(=O)CO2,368.19687,[M+H]+,20.0,test,O=C(CC1(Cn2cccc2)CCCCC1)Nc1ccc2c(c1)OCC(=O)N2 +542862,O=C(CC1(Cn2cccc2)CCCCC1)Nc1cc2c(cc1)NC(=O)CO2,368.19687,[M+H]+,60.0,test,O=C(CC1(Cn2cccc2)CCCCC1)Nc1ccc2c(c1)OCC(=O)N2 +542863,O=C(CC1(Cn2cccc2)CCCCC1)Nc1cc2c(cc1)NC(=O)CO2,368.19687,[M+H]+,15.0,test,O=C(CC1(Cn2cccc2)CCCCC1)Nc1ccc2c(c1)OCC(=O)N2 +542864,O=C(CC1(Cn2cccc2)CCCCC1)Nc1cc2c(cc1)NC(=O)CO2,368.19687,[M+H]+,20.0,test,O=C(CC1(Cn2cccc2)CCCCC1)Nc1ccc2c(c1)OCC(=O)N2 +542865,COc1cccc(NC(=O)NCC#CCN(C)Cc2ccccc2)c1OC,368.19687,[M+H]+,20.0,test,COc1cccc(NC(=O)NCC#CCN(C)Cc2ccccc2)c1OC +542866,COc1cccc(NC(=O)NCC#CCN(C)Cc2ccccc2)c1OC,368.19687,[M+H]+,20.0,test,COc1cccc(NC(=O)NCC#CCN(C)Cc2ccccc2)c1OC +542867,COc1cccc(NC(=O)NCC#CCN(C)Cc2ccccc2)c1OC,368.19687,[M+H]+,60.0,test,COc1cccc(NC(=O)NCC#CCN(C)Cc2ccccc2)c1OC +542868,COc1cccc(NC(=O)NCC#CCN(C)Cc2ccccc2)c1OC,368.19687,[M+H]+,30.0,test,COc1cccc(NC(=O)NCC#CCN(C)Cc2ccccc2)c1OC +542869,COc1cccc(NC(=O)NCC#CCN(C)Cc2ccccc2)c1OC,368.19687,[M+H]+,20.0,test,COc1cccc(NC(=O)NCC#CCN(C)Cc2ccccc2)c1OC +542870,COc1cccc(NC(=O)NCC#CCN(C)Cc2ccccc2)c1OC,368.19687,[M+H]+,60.0,test,COc1cccc(NC(=O)NCC#CCN(C)Cc2ccccc2)c1OC +542871,COc1cccc(NC(=O)NCC#CCN(C)Cc2ccccc2)c1OC,368.19687,[M+H]+,30.0,test,COc1cccc(NC(=O)NCC#CCN(C)Cc2ccccc2)c1OC +542872,COc1cccc(NC(=O)NCC#CCN(C)Cc2ccccc2)c1OC,368.19687,[M+H]+,20.0,test,COc1cccc(NC(=O)NCC#CCN(C)Cc2ccccc2)c1OC +542873,CCCn1c(C(C)NC(=O)c2ccc(OC)c(OC)c2)nc2ccccc21,368.19687,[M+H]+,20.0,test,CCCn1c(C(C)NC(=O)c2ccc(OC)c(OC)c2)nc2ccccc21 +542874,CCCn1c(C(C)NC(=O)c2ccc(OC)c(OC)c2)nc2ccccc21,368.19687,[M+H]+,20.0,test,CCCn1c(C(C)NC(=O)c2ccc(OC)c(OC)c2)nc2ccccc21 +542875,CCCn1c(C(C)NC(=O)c2ccc(OC)c(OC)c2)nc2ccccc21,368.19687,[M+H]+,60.0,test,CCCn1c(C(C)NC(=O)c2ccc(OC)c(OC)c2)nc2ccccc21 +542876,CCCn1c(C(C)NC(=O)c2ccc(OC)c(OC)c2)nc2ccccc21,368.19687,[M+H]+,30.0,test,CCCn1c(C(C)NC(=O)c2ccc(OC)c(OC)c2)nc2ccccc21 +542877,CCCn1c(C(C)NC(=O)c2ccc(OC)c(OC)c2)nc2ccccc21,368.19687,[M+H]+,20.0,test,CCCn1c(C(C)NC(=O)c2ccc(OC)c(OC)c2)nc2ccccc21 +542878,CCCn1c(C(C)NC(=O)c2ccc(OC)c(OC)c2)nc2ccccc21,368.19687,[M+H]+,60.0,test,CCCn1c(C(C)NC(=O)c2ccc(OC)c(OC)c2)nc2ccccc21 +542879,CCCn1c(C(C)NC(=O)c2ccc(OC)c(OC)c2)nc2ccccc21,368.19687,[M+H]+,30.0,test,CCCn1c(C(C)NC(=O)c2ccc(OC)c(OC)c2)nc2ccccc21 +542880,CCCn1c(C(C)NC(=O)c2ccc(OC)c(OC)c2)nc2ccccc21,368.19687,[M+H]+,20.0,test,CCCn1c(C(C)NC(=O)c2ccc(OC)c(OC)c2)nc2ccccc21 +542881,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCN(S(C)(=O)=O)C3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O,538.10718,[M-H]-,20.0,test,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCN(S(C)(=O)=O)C3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O +542882,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCN(S(C)(=O)=O)C3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O,538.10718,[M-H]-,20.0,test,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCN(S(C)(=O)=O)C3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O +542883,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCN(S(C)(=O)=O)C3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O,538.10718,[M-H]-,60.0,test,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCN(S(C)(=O)=O)C3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O +542884,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCN(S(C)(=O)=O)C3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O,538.10718,[M-H]-,15.0,test,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCN(S(C)(=O)=O)C3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O +542885,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCN(S(C)(=O)=O)C3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O,538.10718,[M-H]-,20.0,test,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCN(S(C)(=O)=O)C3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O +542886,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCN(S(C)(=O)=O)C3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O,538.10718,[M-H]-,60.0,test,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCN(S(C)(=O)=O)C3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O +542887,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCN(S(C)(=O)=O)C3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O,538.10718,[M-H]-,15.0,test,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCN(S(C)(=O)=O)C3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O +542888,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCN(S(C)(=O)=O)C3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O,538.10718,[M-H]-,20.0,test,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCN(S(C)(=O)=O)C3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O +542889,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCN(S(C)(=O)=O)C3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O,540.12173,[M+H]+,20.0,test,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCN(S(C)(=O)=O)C3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O +542890,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCN(S(C)(=O)=O)C3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O,540.12173,[M+H]+,20.0,test,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCN(S(C)(=O)=O)C3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O +542891,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCN(S(C)(=O)=O)C3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O,540.12173,[M+H]+,60.0,test,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCN(S(C)(=O)=O)C3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O +542892,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCN(S(C)(=O)=O)C3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O,540.12173,[M+H]+,15.0,test,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCN(S(C)(=O)=O)C3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O +542893,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCN(S(C)(=O)=O)C3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O,540.12173,[M+H]+,20.0,test,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCN(S(C)(=O)=O)C3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O +542894,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCN(S(C)(=O)=O)C3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O,538.10718,[M-H]-,20.0,test,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCN(S(C)(=O)=O)C3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O +542895,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCN(S(C)(=O)=O)C3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O,538.10718,[M-H]-,20.0,test,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCN(S(C)(=O)=O)C3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O +542896,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCN(S(C)(=O)=O)C3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O,538.10718,[M-H]-,60.0,test,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCN(S(C)(=O)=O)C3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O +542897,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCN(S(C)(=O)=O)C3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O,538.10718,[M-H]-,15.0,test,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCN(S(C)(=O)=O)C3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O +542898,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCN(S(C)(=O)=O)C3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O,538.10718,[M-H]-,20.0,test,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCN(S(C)(=O)=O)C3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O +542899,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCN(S(C)(=O)=O)C3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O,538.10718,[M-H]-,60.0,test,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCN(S(C)(=O)=O)C3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O +542900,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCN(S(C)(=O)=O)C3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O,538.10718,[M-H]-,15.0,test,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCN(S(C)(=O)=O)C3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O +542901,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCN(S(C)(=O)=O)C3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O,538.10718,[M-H]-,20.0,test,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCN(S(C)(=O)=O)C3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O +542902,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCN(S(C)(=O)=O)C3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O,540.12173,[M+H]+,20.0,test,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCN(S(C)(=O)=O)C3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O +542903,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCN(S(C)(=O)=O)C3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O,540.12173,[M+H]+,20.0,test,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCN(S(C)(=O)=O)C3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O +542904,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCN(S(C)(=O)=O)C3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O,540.12173,[M+H]+,60.0,test,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCN(S(C)(=O)=O)C3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O +542905,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCN(S(C)(=O)=O)C3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O,540.12173,[M+H]+,15.0,test,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCN(S(C)(=O)=O)C3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O +542906,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCN(S(C)(=O)=O)C3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O,540.12173,[M+H]+,20.0,test,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCN(S(C)(=O)=O)C3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O +542907,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCN(S(C)(=O)=O)C3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O,540.12173,[M+H]+,60.0,test,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCN(S(C)(=O)=O)C3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O +542908,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCN(S(C)(=O)=O)C3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O,540.12173,[M+H]+,15.0,test,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCN(S(C)(=O)=O)C3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O +542909,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCN(S(C)(=O)=O)C3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O,540.12173,[M+H]+,20.0,test,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCN(S(C)(=O)=O)C3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O +542910,CNC(=O)c1nn(C)c2c1cc(Nc1nccc(-n3cc(CN(C)C)c(C)n3)n1)cc2,420.22548,[M+H]+,20.0,test,CNC(=O)c1nn(C)c2ccc(Nc3nccc(-n4cc(CN(C)C)c(C)n4)n3)cc12 +542911,CNC(=O)c1nn(C)c2c1cc(Nc1nccc(-n3cc(CN(C)C)c(C)n3)n1)cc2,420.22548,[M+H]+,20.0,test,CNC(=O)c1nn(C)c2ccc(Nc3nccc(-n4cc(CN(C)C)c(C)n4)n3)cc12 +542912,CNC(=O)c1nn(C)c2c1cc(Nc1nccc(-n3cc(CN(C)C)c(C)n3)n1)cc2,420.22548,[M+H]+,30.0,test,CNC(=O)c1nn(C)c2ccc(Nc3nccc(-n4cc(CN(C)C)c(C)n4)n3)cc12 +542913,CNC(=O)c1nn(C)c2c1cc(Nc1nccc(-n3cc(CN(C)C)c(C)n3)n1)cc2,420.22548,[M+H]+,60.0,test,CNC(=O)c1nn(C)c2ccc(Nc3nccc(-n4cc(CN(C)C)c(C)n4)n3)cc12 +542914,CNC(=O)c1nn(C)c2c1cc(Nc1nccc(-n3cc(CN(C)C)c(C)n3)n1)cc2,420.22548,[M+H]+,15.0,test,CNC(=O)c1nn(C)c2ccc(Nc3nccc(-n4cc(CN(C)C)c(C)n4)n3)cc12 +542915,CNC(=O)c1nn(C)c2c1cc(Nc1nccc(-n3cc(CN(C)C)c(C)n3)n1)cc2,420.22548,[M+H]+,20.0,test,CNC(=O)c1nn(C)c2ccc(Nc3nccc(-n4cc(CN(C)C)c(C)n4)n3)cc12 +542916,CNC(=O)c1nn(C)c2c1cc(Nc1nccc(-n3cc(CN(C)C)c(C)n3)n1)cc2,420.22548,[M+H]+,60.0,test,CNC(=O)c1nn(C)c2ccc(Nc3nccc(-n4cc(CN(C)C)c(C)n4)n3)cc12 +542917,CNC(=O)c1nn(C)c2c1cc(Nc1nccc(-n3cc(CN(C)C)c(C)n3)n1)cc2,420.22548,[M+H]+,20.0,test,CNC(=O)c1nn(C)c2ccc(Nc3nccc(-n4cc(CN(C)C)c(C)n4)n3)cc12 +542918,CC(C)c1noc(CN2CCCN(c3ccc4nnc(-c5cccnc5)n4n3)CC2)n1,420.22548,[M+H]+,20.0,test,CC(C)c1noc(CN2CCCN(c3ccc4nnc(-c5cccnc5)n4n3)CC2)n1 +542919,CC(C)c1noc(CN2CCCN(c3ccc4nnc(-c5cccnc5)n4n3)CC2)n1,420.22548,[M+H]+,20.0,test,CC(C)c1noc(CN2CCCN(c3ccc4nnc(-c5cccnc5)n4n3)CC2)n1 +542920,CC(C)c1noc(CN2CCCN(c3ccc4nnc(-c5cccnc5)n4n3)CC2)n1,420.22548,[M+H]+,45.0,test,CC(C)c1noc(CN2CCCN(c3ccc4nnc(-c5cccnc5)n4n3)CC2)n1 +542921,CC(C)c1noc(CN2CCCN(c3ccc4nnc(-c5cccnc5)n4n3)CC2)n1,420.22548,[M+H]+,60.0,test,CC(C)c1noc(CN2CCCN(c3ccc4nnc(-c5cccnc5)n4n3)CC2)n1 +542922,CC(C)c1noc(CN2CCCN(c3ccc4nnc(-c5cccnc5)n4n3)CC2)n1,420.22548,[M+H]+,20.0,test,CC(C)c1noc(CN2CCCN(c3ccc4nnc(-c5cccnc5)n4n3)CC2)n1 +542923,CC(C)c1noc(CN2CCCN(c3ccc4nnc(-c5cccnc5)n4n3)CC2)n1,420.22548,[M+H]+,45.0,test,CC(C)c1noc(CN2CCCN(c3ccc4nnc(-c5cccnc5)n4n3)CC2)n1 +542924,CC(C)c1noc(CN2CCCN(c3ccc4nnc(-c5cccnc5)n4n3)CC2)n1,420.22548,[M+H]+,60.0,test,CC(C)c1noc(CN2CCCN(c3ccc4nnc(-c5cccnc5)n4n3)CC2)n1 +542925,CC(C)c1noc(CN2CCCN(c3ccc4nnc(-c5cccnc5)n4n3)CC2)n1,420.22548,[M+H]+,20.0,test,CC(C)c1noc(CN2CCCN(c3ccc4nnc(-c5cccnc5)n4n3)CC2)n1 +542926,CCN1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1,324.19581,[M+H]+,20.0,test,CCN1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1 +542927,CCN1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1,324.19581,[M+H]+,20.0,test,CCN1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1 +542928,CCN1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1,324.19581,[M+H]+,30.0,test,CCN1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1 +542929,CCN1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1,324.19581,[M+H]+,60.0,test,CCN1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1 +542930,CCN1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1,324.19581,[M+H]+,20.0,test,CCN1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1 +542931,CCN1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1,324.19581,[M+H]+,45.0,test,CCN1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1 +542932,CCN1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1,324.19581,[M+H]+,60.0,test,CCN1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1 +542933,CCN1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1,324.19581,[M+H]+,20.0,test,CCN1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1 +542934,CCN1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1,288.17469,[M+H-2H2O]+,20.0,test,CCN1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1 +542935,CCN1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1,288.17469,[M+H-2H2O]+,20.0,test,CCN1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1 +542936,CCN1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1,288.17469,[M+H-2H2O]+,60.0,test,CCN1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1 +542937,CCN1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1,288.17469,[M+H-2H2O]+,20.0,test,CCN1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1 +542938,CCN1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1,288.17469,[M+H-2H2O]+,45.0,test,CCN1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1 +542939,CCN1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1,324.19581,[M+H]+,20.0,test,CCN1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1 +542940,CCN1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1,324.19581,[M+H]+,20.0,test,CCN1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1 +542941,CCN1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1,324.19581,[M+H]+,30.0,test,CCN1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1 +542942,CCN1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1,324.19581,[M+H]+,60.0,test,CCN1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1 +542943,CCN1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1,324.19581,[M+H]+,20.0,test,CCN1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1 +542944,CCN1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1,324.19581,[M+H]+,45.0,test,CCN1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1 +542945,CCN1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1,324.19581,[M+H]+,60.0,test,CCN1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1 +542946,CCN1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1,324.19581,[M+H]+,20.0,test,CCN1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1 +542947,CCN1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1,324.19581,[M+H]+,20.0,test,CCN1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1 +542948,CCN1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1,324.19581,[M+H]+,20.0,test,CCN1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1 +542949,CCN1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1,324.19581,[M+H]+,60.0,test,CCN1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1 +542950,CCN1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1,324.19581,[M+H]+,30.0,test,CCN1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1 +542951,CCN1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1,324.19581,[M+H]+,20.0,test,CCN1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1 +542952,CCN1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1,324.19581,[M+H]+,60.0,test,CCN1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1 +542953,CCN1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1,324.19581,[M+H]+,30.0,test,CCN1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1 +542954,CCN1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1,324.19581,[M+H]+,20.0,test,CCN1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1 +542955,CCN1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1,324.19581,[M+H]+,20.0,test,CCN1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1 +542956,CCN1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1,324.19581,[M+H]+,20.0,test,CCN1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1 +542957,CCN1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1,324.19581,[M+H]+,60.0,test,CCN1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1 +542958,CCN1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1,324.19581,[M+H]+,30.0,test,CCN1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1 +542959,CCN1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1,324.19581,[M+H]+,20.0,test,CCN1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1 +542960,CCN1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1,324.19581,[M+H]+,60.0,test,CCN1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1 +542961,CCN1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1,324.19581,[M+H]+,30.0,test,CCN1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1 +542962,CCN1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1,324.19581,[M+H]+,20.0,test,CCN1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1 +542963,CCCC(=O)N1CCc2c(-c3ccc(OC)cc3)cccc2[C@H]1C,324.19581,[M+H]+,20.0,test,CCCC(=O)N1CCc2c(-c3ccc(OC)cc3)cccc2[C@H]1C +542964,CCCC(=O)N1CCc2c(-c3ccc(OC)cc3)cccc2[C@H]1C,324.19581,[M+H]+,20.0,test,CCCC(=O)N1CCc2c(-c3ccc(OC)cc3)cccc2[C@H]1C +542965,CCCC(=O)N1CCc2c(-c3ccc(OC)cc3)cccc2[C@H]1C,324.19581,[M+H]+,30.0,test,CCCC(=O)N1CCc2c(-c3ccc(OC)cc3)cccc2[C@H]1C +542966,CCCC(=O)N1CCc2c(-c3ccc(OC)cc3)cccc2[C@H]1C,324.19581,[M+H]+,60.0,test,CCCC(=O)N1CCc2c(-c3ccc(OC)cc3)cccc2[C@H]1C +542967,CCCC(=O)N1CCc2c(-c3ccc(OC)cc3)cccc2[C@H]1C,324.19581,[M+H]+,20.0,test,CCCC(=O)N1CCc2c(-c3ccc(OC)cc3)cccc2[C@H]1C +542968,CCCC(=O)N1CCc2c(-c3ccc(OC)cc3)cccc2[C@H]1C,324.19581,[M+H]+,45.0,test,CCCC(=O)N1CCc2c(-c3ccc(OC)cc3)cccc2[C@H]1C +542969,CCCC(=O)N1CCc2c(-c3ccc(OC)cc3)cccc2[C@H]1C,324.19581,[M+H]+,60.0,test,CCCC(=O)N1CCc2c(-c3ccc(OC)cc3)cccc2[C@H]1C +542970,CCCC(=O)N1CCc2c(-c3ccc(OC)cc3)cccc2[C@H]1C,324.19581,[M+H]+,20.0,test,CCCC(=O)N1CCc2c(-c3ccc(OC)cc3)cccc2[C@H]1C +542971,Cc1cc(C)cc(C(=O)NCC2(c3ccccc3)CCOCC2)c1,324.19581,[M+H]+,20.0,test,Cc1cc(C)cc(C(=O)NCC2(c3ccccc3)CCOCC2)c1 +542972,Cc1cc(C)cc(C(=O)NCC2(c3ccccc3)CCOCC2)c1,324.19581,[M+H]+,20.0,test,Cc1cc(C)cc(C(=O)NCC2(c3ccccc3)CCOCC2)c1 +542973,Cc1cc(C)cc(C(=O)NCC2(c3ccccc3)CCOCC2)c1,324.19581,[M+H]+,30.0,test,Cc1cc(C)cc(C(=O)NCC2(c3ccccc3)CCOCC2)c1 +542974,Cc1cc(C)cc(C(=O)NCC2(c3ccccc3)CCOCC2)c1,324.19581,[M+H]+,60.0,test,Cc1cc(C)cc(C(=O)NCC2(c3ccccc3)CCOCC2)c1 +542975,Cc1cc(C)cc(C(=O)NCC2(c3ccccc3)CCOCC2)c1,324.19581,[M+H]+,20.0,test,Cc1cc(C)cc(C(=O)NCC2(c3ccccc3)CCOCC2)c1 +542976,Cc1cc(C)cc(C(=O)NCC2(c3ccccc3)CCOCC2)c1,324.19581,[M+H]+,45.0,test,Cc1cc(C)cc(C(=O)NCC2(c3ccccc3)CCOCC2)c1 +542977,Cc1cc(C)cc(C(=O)NCC2(c3ccccc3)CCOCC2)c1,324.19581,[M+H]+,60.0,test,Cc1cc(C)cc(C(=O)NCC2(c3ccccc3)CCOCC2)c1 +542978,Cc1cc(C)cc(C(=O)NCC2(c3ccccc3)CCOCC2)c1,324.19581,[M+H]+,30.0,test,Cc1cc(C)cc(C(=O)NCC2(c3ccccc3)CCOCC2)c1 +542979,Cc1cc(C)cc(C(=O)NCC2(c3ccccc3)CCOCC2)c1,324.19581,[M+H]+,20.0,test,Cc1cc(C)cc(C(=O)NCC2(c3ccccc3)CCOCC2)c1 +542980,COc1cc2c(cc1OC)C1CC(c3ccccc3)CCN1CC2,324.19581,[M+H]+,20.0,test,COc1cc2c(cc1OC)C1CC(c3ccccc3)CCN1CC2 +542981,COc1cc2c(cc1OC)C1CC(c3ccccc3)CCN1CC2,324.19581,[M+H]+,20.0,test,COc1cc2c(cc1OC)C1CC(c3ccccc3)CCN1CC2 +542982,COc1cc2c(cc1OC)C1CC(c3ccccc3)CCN1CC2,324.19581,[M+H]+,45.0,test,COc1cc2c(cc1OC)C1CC(c3ccccc3)CCN1CC2 +542983,COc1cc2c(cc1OC)C1CC(c3ccccc3)CCN1CC2,324.19581,[M+H]+,60.0,test,COc1cc2c(cc1OC)C1CC(c3ccccc3)CCN1CC2 +542984,COc1cc2c(cc1OC)C1CC(c3ccccc3)CCN1CC2,324.19581,[M+H]+,20.0,test,COc1cc2c(cc1OC)C1CC(c3ccccc3)CCN1CC2 +542985,COc1cc2c(cc1OC)C1CC(c3ccccc3)CCN1CC2,324.19581,[M+H]+,45.0,test,COc1cc2c(cc1OC)C1CC(c3ccccc3)CCN1CC2 +542986,COc1cc2c(cc1OC)C1CC(c3ccccc3)CCN1CC2,324.19581,[M+H]+,60.0,test,COc1cc2c(cc1OC)C1CC(c3ccccc3)CCN1CC2 +542987,COc1cc2c(cc1OC)C1CC(c3ccccc3)CCN1CC2,324.19581,[M+H]+,20.0,test,COc1cc2c(cc1OC)C1CC(c3ccccc3)CCN1CC2 +542988,Cc1ccccc1NC(=O)CCC(=O)c1ccc(C(C)(C)C)cc1,324.19581,[M+H]+,20.0,test,Cc1ccccc1NC(=O)CCC(=O)c1ccc(C(C)(C)C)cc1 +542989,Cc1ccccc1NC(=O)CCC(=O)c1ccc(C(C)(C)C)cc1,324.19581,[M+H]+,20.0,test,Cc1ccccc1NC(=O)CCC(=O)c1ccc(C(C)(C)C)cc1 +542990,Cc1ccccc1NC(=O)CCC(=O)c1ccc(C(C)(C)C)cc1,324.19581,[M+H]+,15.0,test,Cc1ccccc1NC(=O)CCC(=O)c1ccc(C(C)(C)C)cc1 +542991,Cc1ccccc1NC(=O)CCC(=O)c1ccc(C(C)(C)C)cc1,324.19581,[M+H]+,60.0,test,Cc1ccccc1NC(=O)CCC(=O)c1ccc(C(C)(C)C)cc1 +542992,Cc1ccccc1NC(=O)CCC(=O)c1ccc(C(C)(C)C)cc1,324.19581,[M+H]+,20.0,test,Cc1ccccc1NC(=O)CCC(=O)c1ccc(C(C)(C)C)cc1 +542993,Cc1ccccc1NC(=O)CCC(=O)c1ccc(C(C)(C)C)cc1,324.19581,[M+H]+,45.0,test,Cc1ccccc1NC(=O)CCC(=O)c1ccc(C(C)(C)C)cc1 +542994,Cc1ccccc1NC(=O)CCC(=O)c1ccc(C(C)(C)C)cc1,324.19581,[M+H]+,20.0,test,Cc1ccccc1NC(=O)CCC(=O)c1ccc(C(C)(C)C)cc1 +542995,Cc1ccccc1NC(=O)CCC(=O)c1ccc(C(C)(C)C)cc1,324.19581,[M+H]+,60.0,test,Cc1ccccc1NC(=O)CCC(=O)c1ccc(C(C)(C)C)cc1 +542996,O=C(O)C1CCC(N(Cc2ccccc2)Cc2ccccc2)CC1,324.19581,[M+H]+,20.0,test,O=C(O)C1CCC(N(Cc2ccccc2)Cc2ccccc2)CC1 +542997,O=C(O)C1CCC(N(Cc2ccccc2)Cc2ccccc2)CC1,324.19581,[M+H]+,20.0,test,O=C(O)C1CCC(N(Cc2ccccc2)Cc2ccccc2)CC1 +542998,O=C(O)C1CCC(N(Cc2ccccc2)Cc2ccccc2)CC1,324.19581,[M+H]+,60.0,test,O=C(O)C1CCC(N(Cc2ccccc2)Cc2ccccc2)CC1 +542999,O=C(O)C1CCC(N(Cc2ccccc2)Cc2ccccc2)CC1,324.19581,[M+H]+,30.0,test,O=C(O)C1CCC(N(Cc2ccccc2)Cc2ccccc2)CC1 +543000,O=C(O)C1CCC(N(Cc2ccccc2)Cc2ccccc2)CC1,324.19581,[M+H]+,20.0,test,O=C(O)C1CCC(N(Cc2ccccc2)Cc2ccccc2)CC1 +543001,O=C(O)C1CCC(N(Cc2ccccc2)Cc2ccccc2)CC1,324.19581,[M+H]+,60.0,test,O=C(O)C1CCC(N(Cc2ccccc2)Cc2ccccc2)CC1 +543002,O=C(O)C1CCC(N(Cc2ccccc2)Cc2ccccc2)CC1,324.19581,[M+H]+,30.0,test,O=C(O)C1CCC(N(Cc2ccccc2)Cc2ccccc2)CC1 +543003,O=C(O)C1CCC(N(Cc2ccccc2)Cc2ccccc2)CC1,324.19581,[M+H]+,20.0,test,O=C(O)C1CCC(N(Cc2ccccc2)Cc2ccccc2)CC1 +543004,CC(CN1CCCC1)OC(=O)C(c1ccccc1)c1ccccc1,324.19581,[M+H]+,20.0,test,CC(CN1CCCC1)OC(=O)C(c1ccccc1)c1ccccc1 +543005,CC(CN1CCCC1)OC(=O)C(c1ccccc1)c1ccccc1,324.19581,[M+H]+,20.0,test,CC(CN1CCCC1)OC(=O)C(c1ccccc1)c1ccccc1 +543006,CC(CN1CCCC1)OC(=O)C(c1ccccc1)c1ccccc1,324.19581,[M+H]+,60.0,test,CC(CN1CCCC1)OC(=O)C(c1ccccc1)c1ccccc1 +543007,CC(CN1CCCC1)OC(=O)C(c1ccccc1)c1ccccc1,324.19581,[M+H]+,30.0,test,CC(CN1CCCC1)OC(=O)C(c1ccccc1)c1ccccc1 +543008,CC(CN1CCCC1)OC(=O)C(c1ccccc1)c1ccccc1,324.19581,[M+H]+,20.0,test,CC(CN1CCCC1)OC(=O)C(c1ccccc1)c1ccccc1 +543009,CC(CN1CCCC1)OC(=O)C(c1ccccc1)c1ccccc1,324.19581,[M+H]+,30.0,test,CC(CN1CCCC1)OC(=O)C(c1ccccc1)c1ccccc1 +543010,CC(CN1CCCC1)OC(=O)C(c1ccccc1)c1ccccc1,324.19581,[M+H]+,20.0,test,CC(CN1CCCC1)OC(=O)C(c1ccccc1)c1ccccc1 +543011,CC(CN1CCCC1)OC(=O)C(c1ccccc1)c1ccccc1,324.19581,[M+H]+,60.0,test,CC(CN1CCCC1)OC(=O)C(c1ccccc1)c1ccccc1 +543012,COc1ccc(C2(CNC(=O)c3ccc(C)cc3)CCCC2)cc1,324.19581,[M+H]+,20.0,test,COc1ccc(C2(CNC(=O)c3ccc(C)cc3)CCCC2)cc1 +543013,COc1ccc(C2(CNC(=O)c3ccc(C)cc3)CCCC2)cc1,324.19581,[M+H]+,20.0,test,COc1ccc(C2(CNC(=O)c3ccc(C)cc3)CCCC2)cc1 +543014,COc1ccc(C2(CNC(=O)c3ccc(C)cc3)CCCC2)cc1,324.19581,[M+H]+,60.0,test,COc1ccc(C2(CNC(=O)c3ccc(C)cc3)CCCC2)cc1 +543015,COc1ccc(C2(CNC(=O)c3ccc(C)cc3)CCCC2)cc1,324.19581,[M+H]+,30.0,test,COc1ccc(C2(CNC(=O)c3ccc(C)cc3)CCCC2)cc1 +543016,COc1ccc(C2(CNC(=O)c3ccc(C)cc3)CCCC2)cc1,324.19581,[M+H]+,20.0,test,COc1ccc(C2(CNC(=O)c3ccc(C)cc3)CCCC2)cc1 +543017,COc1ccc(C2(CNC(=O)c3ccc(C)cc3)CCCC2)cc1,324.19581,[M+H]+,60.0,test,COc1ccc(C2(CNC(=O)c3ccc(C)cc3)CCCC2)cc1 +543018,COc1ccc(C2(CNC(=O)c3ccc(C)cc3)CCCC2)cc1,324.19581,[M+H]+,30.0,test,COc1ccc(C2(CNC(=O)c3ccc(C)cc3)CCCC2)cc1 +543019,COc1ccc(C2(CNC(=O)c3ccc(C)cc3)CCCC2)cc1,324.19581,[M+H]+,20.0,test,COc1ccc(C2(CNC(=O)c3ccc(C)cc3)CCCC2)cc1 +543020,COc1ccc(CC(=O)NC(c2ccccc2)C2CCCC2)cc1,324.19581,[M+H]+,20.0,test,COc1ccc(CC(=O)NC(c2ccccc2)C2CCCC2)cc1 +543021,COc1ccc(CC(=O)NC(c2ccccc2)C2CCCC2)cc1,324.19581,[M+H]+,20.0,test,COc1ccc(CC(=O)NC(c2ccccc2)C2CCCC2)cc1 +543022,COc1ccc(CC(=O)NC(c2ccccc2)C2CCCC2)cc1,324.19581,[M+H]+,30.0,test,COc1ccc(CC(=O)NC(c2ccccc2)C2CCCC2)cc1 +543023,COc1ccc(CC(=O)NC(c2ccccc2)C2CCCC2)cc1,324.19581,[M+H]+,60.0,test,COc1ccc(CC(=O)NC(c2ccccc2)C2CCCC2)cc1 +543024,COc1ccc(CC(=O)NC(c2ccccc2)C2CCCC2)cc1,324.19581,[M+H]+,20.0,test,COc1ccc(CC(=O)NC(c2ccccc2)C2CCCC2)cc1 +543025,COc1ccc(CC(=O)NC(c2ccccc2)C2CCCC2)cc1,324.19581,[M+H]+,45.0,test,COc1ccc(CC(=O)NC(c2ccccc2)C2CCCC2)cc1 +543026,COc1ccc(CC(=O)NC(c2ccccc2)C2CCCC2)cc1,324.19581,[M+H]+,30.0,test,COc1ccc(CC(=O)NC(c2ccccc2)C2CCCC2)cc1 +543027,COc1ccc(CC(=O)NC(c2ccccc2)C2CCCC2)cc1,324.19581,[M+H]+,60.0,test,COc1ccc(CC(=O)NC(c2ccccc2)C2CCCC2)cc1 +543028,COc1ccc(CC(=O)NC(c2ccccc2)C2CCCC2)cc1,324.19581,[M+H]+,20.0,test,COc1ccc(CC(=O)NC(c2ccccc2)C2CCCC2)cc1 +543029,CCOc1ccc2ccccc2c1C(=O)NCCC1=CCCCC1,324.19581,[M+H]+,20.0,test,CCOc1ccc2ccccc2c1C(=O)NCCC1=CCCCC1 +543030,CCOc1ccc2ccccc2c1C(=O)NCCC1=CCCCC1,324.19581,[M+H]+,20.0,test,CCOc1ccc2ccccc2c1C(=O)NCCC1=CCCCC1 +543031,CCOc1ccc2ccccc2c1C(=O)NCCC1=CCCCC1,324.19581,[M+H]+,60.0,test,CCOc1ccc2ccccc2c1C(=O)NCCC1=CCCCC1 +543032,CCOc1ccc2ccccc2c1C(=O)NCCC1=CCCCC1,324.19581,[M+H]+,30.0,test,CCOc1ccc2ccccc2c1C(=O)NCCC1=CCCCC1 +543033,CCOc1ccc2ccccc2c1C(=O)NCCC1=CCCCC1,324.19581,[M+H]+,20.0,test,CCOc1ccc2ccccc2c1C(=O)NCCC1=CCCCC1 +543034,CCOc1ccc2ccccc2c1C(=O)NCCC1=CCCCC1,324.19581,[M+H]+,60.0,test,CCOc1ccc2ccccc2c1C(=O)NCCC1=CCCCC1 +543035,CCOc1ccc2ccccc2c1C(=O)NCCC1=CCCCC1,324.19581,[M+H]+,30.0,test,CCOc1ccc2ccccc2c1C(=O)NCCC1=CCCCC1 +543036,CCOc1ccc2ccccc2c1C(=O)NCCC1=CCCCC1,324.19581,[M+H]+,20.0,test,CCOc1ccc2ccccc2c1C(=O)NCCC1=CCCCC1 +543037,Cc1c(C(=O)N2CCCCC2Cc2ccccc2)cc(S(C)(=O)=O)cc1,372.16279,[M+H]+,20.0,test,Cc1ccc(S(C)(=O)=O)cc1C(=O)N1CCCCC1Cc1ccccc1 +543038,Cc1c(C(=O)N2CCCCC2Cc2ccccc2)cc(S(C)(=O)=O)cc1,372.16279,[M+H]+,20.0,test,Cc1ccc(S(C)(=O)=O)cc1C(=O)N1CCCCC1Cc1ccccc1 +543039,Cc1c(C(=O)N2CCCCC2Cc2ccccc2)cc(S(C)(=O)=O)cc1,372.16279,[M+H]+,30.0,test,Cc1ccc(S(C)(=O)=O)cc1C(=O)N1CCCCC1Cc1ccccc1 +543040,Cc1c(C(=O)N2CCCCC2Cc2ccccc2)cc(S(C)(=O)=O)cc1,372.16279,[M+H]+,60.0,test,Cc1ccc(S(C)(=O)=O)cc1C(=O)N1CCCCC1Cc1ccccc1 +543041,Cc1c(C(=O)N2CCCCC2Cc2ccccc2)cc(S(C)(=O)=O)cc1,372.16279,[M+H]+,20.0,test,Cc1ccc(S(C)(=O)=O)cc1C(=O)N1CCCCC1Cc1ccccc1 +543042,Cc1c(C(=O)N2CCCCC2Cc2ccccc2)cc(S(C)(=O)=O)cc1,372.16279,[M+H]+,30.0,test,Cc1ccc(S(C)(=O)=O)cc1C(=O)N1CCCCC1Cc1ccccc1 +543043,Cc1c(C(=O)N2CCCCC2Cc2ccccc2)cc(S(C)(=O)=O)cc1,372.16279,[M+H]+,60.0,test,Cc1ccc(S(C)(=O)=O)cc1C(=O)N1CCCCC1Cc1ccccc1 +543044,Cc1c(C(=O)N2CCCCC2Cc2ccccc2)cc(S(C)(=O)=O)cc1,372.16279,[M+H]+,20.0,test,Cc1ccc(S(C)(=O)=O)cc1C(=O)N1CCCCC1Cc1ccccc1 +543045,CC(C)(C)CC(C)(C)c1cc(Cc2c(Cl)cc(Cl)cc2)c(O)cc1,363.1288,[M-H]-,20.0,test,CC(C)(C)CC(C)(C)c1ccc(O)c(Cc2ccc(Cl)cc2Cl)c1 +543046,CC(C)(C)CC(C)(C)c1cc(Cc2c(Cl)cc(Cl)cc2)c(O)cc1,363.1288,[M-H]-,15.0,test,CC(C)(C)CC(C)(C)c1ccc(O)c(Cc2ccc(Cl)cc2Cl)c1 +543047,O=C(C1CCCN1C(=O)c1ccccc1OC(F)F)N1CC(C2CCOCC2)C1,409.19334,[M+H]+,20.0,test,O=C(C1CCCN1C(=O)c1ccccc1OC(F)F)N1CC(C2CCOCC2)C1 +543048,O=C(C1CCCN1C(=O)c1ccccc1OC(F)F)N1CC(C2CCOCC2)C1,409.19334,[M+H]+,20.0,test,O=C(C1CCCN1C(=O)c1ccccc1OC(F)F)N1CC(C2CCOCC2)C1 +543049,O=C(C1CCCN1C(=O)c1ccccc1OC(F)F)N1CC(C2CCOCC2)C1,409.19334,[M+H]+,60.0,test,O=C(C1CCCN1C(=O)c1ccccc1OC(F)F)N1CC(C2CCOCC2)C1 +543050,O=C(C1CCCN1C(=O)c1ccccc1OC(F)F)N1CC(C2CCOCC2)C1,409.19334,[M+H]+,30.0,test,O=C(C1CCCN1C(=O)c1ccccc1OC(F)F)N1CC(C2CCOCC2)C1 +543051,O=C(C1CCCN1C(=O)c1ccccc1OC(F)F)N1CC(C2CCOCC2)C1,409.19334,[M+H]+,20.0,test,O=C(C1CCCN1C(=O)c1ccccc1OC(F)F)N1CC(C2CCOCC2)C1 +543052,CN1CCCN(C(=O)CN2CCN(c3ccccn3)CC2)c2c1cc(F)cc2,384.21941,[M+H]+,20.0,test,CN1CCCN(C(=O)CN2CCN(c3ccccn3)CC2)c2ccc(F)cc21 +543053,CN1CCCN(C(=O)CN2CCN(c3ccccn3)CC2)c2c1cc(F)cc2,384.21941,[M+H]+,20.0,test,CN1CCCN(C(=O)CN2CCN(c3ccccn3)CC2)c2ccc(F)cc21 +543054,CN1CCCN(C(=O)CN2CCN(c3ccccn3)CC2)c2c1cc(F)cc2,384.21941,[M+H]+,30.0,test,CN1CCCN(C(=O)CN2CCN(c3ccccn3)CC2)c2ccc(F)cc21 +543055,CN1CCCN(C(=O)CN2CCN(c3ccccn3)CC2)c2c1cc(F)cc2,384.21941,[M+H]+,60.0,test,CN1CCCN(C(=O)CN2CCN(c3ccccn3)CC2)c2ccc(F)cc21 +543056,CN1CCCN(C(=O)CN2CCN(c3ccccn3)CC2)c2c1cc(F)cc2,384.21941,[M+H]+,20.0,test,CN1CCCN(C(=O)CN2CCN(c3ccccn3)CC2)c2ccc(F)cc21 +543057,CN1CCCN(C(=O)CN2CCN(c3ccccn3)CC2)c2c1cc(F)cc2,384.21941,[M+H]+,45.0,test,CN1CCCN(C(=O)CN2CCN(c3ccccn3)CC2)c2ccc(F)cc21 +543058,CN1CCCN(C(=O)CN2CCN(c3ccccn3)CC2)c2c1cc(F)cc2,384.21941,[M+H]+,60.0,test,CN1CCCN(C(=O)CN2CCN(c3ccccn3)CC2)c2ccc(F)cc21 +543059,CN1CCCN(C(=O)CN2CCN(c3ccccn3)CC2)c2c1cc(F)cc2,384.21941,[M+H]+,20.0,test,CN1CCCN(C(=O)CN2CCN(c3ccccn3)CC2)c2ccc(F)cc21 +543060,COc1c(NC(=O)[C@@H](N)CO)cc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1,403.18636,[M+H]+,20.0,test,COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1NC(=O)[C@@H](N)CO +543061,COc1c(NC(=O)[C@@H](N)CO)cc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1,403.18636,[M+H]+,20.0,test,COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1NC(=O)[C@@H](N)CO +543062,COc1c(NC(=O)[C@@H](N)CO)cc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1,403.18636,[M+H]+,60.0,test,COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1NC(=O)[C@@H](N)CO +543063,COc1c(NC(=O)[C@@H](N)CO)cc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1,403.18636,[M+H]+,30.0,test,COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1NC(=O)[C@@H](N)CO +543064,COc1c(NC(=O)[C@@H](N)CO)cc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1,403.18636,[M+H]+,20.0,test,COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1NC(=O)[C@@H](N)CO +543065,COc1c(NC(=O)[C@@H](N)CO)cc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1,403.18636,[M+H]+,60.0,test,COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1NC(=O)[C@@H](N)CO +543066,COc1c(NC(=O)[C@@H](N)CO)cc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1,403.18636,[M+H]+,30.0,test,COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1NC(=O)[C@@H](N)CO +543067,COc1c(NC(=O)[C@@H](N)CO)cc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1,403.18636,[M+H]+,20.0,test,COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1NC(=O)[C@@H](N)CO +543068,COc1c(NC(=O)[C@@H](N)CO)cc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1,403.18636,[M+H]+,20.0,test,COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1NC(=O)[C@@H](N)CO +543069,COc1c(NC(=O)[C@@H](N)CO)cc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1,403.18636,[M+H]+,20.0,test,COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1NC(=O)[C@@H](N)CO +543070,COc1c(NC(=O)[C@@H](N)CO)cc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1,403.18636,[M+H]+,60.0,test,COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1NC(=O)[C@@H](N)CO +543071,COc1c(NC(=O)[C@@H](N)CO)cc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1,403.18636,[M+H]+,30.0,test,COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1NC(=O)[C@@H](N)CO +543072,COc1c(NC(=O)[C@@H](N)CO)cc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1,403.18636,[M+H]+,20.0,test,COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1NC(=O)[C@@H](N)CO +543073,COc1c(NC(=O)[C@@H](N)CO)cc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1,403.18636,[M+H]+,60.0,test,COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1NC(=O)[C@@H](N)CO +543074,COc1c(NC(=O)[C@@H](N)CO)cc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1,403.18636,[M+H]+,30.0,test,COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1NC(=O)[C@@H](N)CO +543075,COc1c(NC(=O)[C@@H](N)CO)cc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1,403.18636,[M+H]+,20.0,test,COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1NC(=O)[C@@H](N)CO +543076,COc1c(NC(=O)[C@@H](N)CO)cc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1,403.18636,[M+H]+,20.0,test,COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1NC(=O)[C@@H](N)CO +543077,COc1c(NC(=O)[C@@H](N)CO)cc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1,403.18636,[M+H]+,20.0,test,COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1NC(=O)[C@@H](N)CO +543078,COc1c(NC(=O)[C@@H](N)CO)cc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1,403.18636,[M+H]+,60.0,test,COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1NC(=O)[C@@H](N)CO +543079,COc1c(NC(=O)[C@@H](N)CO)cc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1,403.18636,[M+H]+,30.0,test,COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1NC(=O)[C@@H](N)CO +543080,COc1c(NC(=O)[C@@H](N)CO)cc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1,403.18636,[M+H]+,20.0,test,COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1NC(=O)[C@@H](N)CO +543081,COc1c(NC(=O)[C@@H](N)CO)cc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1,403.18636,[M+H]+,60.0,test,COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1NC(=O)[C@@H](N)CO +543082,COc1c(NC(=O)[C@@H](N)CO)cc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1,403.18636,[M+H]+,30.0,test,COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1NC(=O)[C@@H](N)CO +543083,COc1c(NC(=O)[C@@H](N)CO)cc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1,403.18636,[M+H]+,20.0,test,COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1NC(=O)[C@@H](N)CO +543084,O=C(NC1CCc2c(C1)[nH]cn2)NC1C2CCC1Cc1ccccc1C2,349.20339,[M-H]-,20.0,test,O=C(NC1CCc2nc[nH]c2C1)NC1C2CCC1Cc1ccccc1C2 +543085,O=C(NC1CCc2c(C1)[nH]cn2)NC1C2CCC1Cc1ccccc1C2,349.20339,[M-H]-,20.0,test,O=C(NC1CCc2nc[nH]c2C1)NC1C2CCC1Cc1ccccc1C2 +543086,O=C(NC1CCc2c(C1)[nH]cn2)NC1C2CCC1Cc1ccccc1C2,349.20339,[M-H]-,60.0,test,O=C(NC1CCc2nc[nH]c2C1)NC1C2CCC1Cc1ccccc1C2 +543087,O=C(NC1CCc2c(C1)[nH]cn2)NC1C2CCC1Cc1ccccc1C2,349.20339,[M-H]-,30.0,test,O=C(NC1CCc2nc[nH]c2C1)NC1C2CCC1Cc1ccccc1C2 +543088,O=C(NC1CCc2c(C1)[nH]cn2)NC1C2CCC1Cc1ccccc1C2,349.20339,[M-H]-,20.0,test,O=C(NC1CCc2nc[nH]c2C1)NC1C2CCC1Cc1ccccc1C2 +543089,O=C(NC1CCc2c(C1)[nH]cn2)NC1C2CCC1Cc1ccccc1C2,349.20339,[M-H]-,60.0,test,O=C(NC1CCc2nc[nH]c2C1)NC1C2CCC1Cc1ccccc1C2 +543090,O=C(NC1CCc2c(C1)[nH]cn2)NC1C2CCC1Cc1ccccc1C2,349.20339,[M-H]-,30.0,test,O=C(NC1CCc2nc[nH]c2C1)NC1C2CCC1Cc1ccccc1C2 +543091,O=C(NC1CCc2c(C1)[nH]cn2)NC1C2CCC1Cc1ccccc1C2,349.20339,[M-H]-,20.0,test,O=C(NC1CCc2nc[nH]c2C1)NC1C2CCC1Cc1ccccc1C2 +543092,O=C(NC1CCc2c(C1)[nH]cn2)NC1C2CCC1Cc1ccccc1C2,385.18006,[M+Cl]-,20.0,test,O=C(NC1CCc2nc[nH]c2C1)NC1C2CCC1Cc1ccccc1C2 +543093,O=C(NC1CCc2c(C1)[nH]cn2)NC1C2CCC1Cc1ccccc1C2,385.18006,[M+Cl]-,20.0,test,O=C(NC1CCc2nc[nH]c2C1)NC1C2CCC1Cc1ccccc1C2 +543094,O=C(NC1CCc2c(C1)[nH]cn2)NC1C2CCC1Cc1ccccc1C2,385.18006,[M+Cl]-,60.0,test,O=C(NC1CCc2nc[nH]c2C1)NC1C2CCC1Cc1ccccc1C2 +543095,O=C(NC1CCc2c(C1)[nH]cn2)NC1C2CCC1Cc1ccccc1C2,385.18006,[M+Cl]-,15.0,test,O=C(NC1CCc2nc[nH]c2C1)NC1C2CCC1Cc1ccccc1C2 +543096,O=C(NC1CCc2c(C1)[nH]cn2)NC1C2CCC1Cc1ccccc1C2,385.18006,[M+Cl]-,20.0,test,O=C(NC1CCc2nc[nH]c2C1)NC1C2CCC1Cc1ccccc1C2 +543097,O=C(NC1CCc2c(C1)[nH]cn2)NC1C2CCC1Cc1ccccc1C2,395.20886,[M+FA]-,20.0,test,O=C(NC1CCc2nc[nH]c2C1)NC1C2CCC1Cc1ccccc1C2 +543098,O=C(NC1CCc2c(C1)[nH]cn2)NC1C2CCC1Cc1ccccc1C2,395.20886,[M+FA]-,20.0,test,O=C(NC1CCc2nc[nH]c2C1)NC1C2CCC1Cc1ccccc1C2 +543099,O=C(NC1CCc2c(C1)[nH]cn2)NC1C2CCC1Cc1ccccc1C2,395.20886,[M+FA]-,60.0,test,O=C(NC1CCc2nc[nH]c2C1)NC1C2CCC1Cc1ccccc1C2 +543100,O=C(NC1CCc2c(C1)[nH]cn2)NC1C2CCC1Cc1ccccc1C2,395.20886,[M+FA]-,15.0,test,O=C(NC1CCc2nc[nH]c2C1)NC1C2CCC1Cc1ccccc1C2 +543101,O=C(NC1CCc2c(C1)[nH]cn2)NC1C2CCC1Cc1ccccc1C2,395.20886,[M+FA]-,20.0,test,O=C(NC1CCc2nc[nH]c2C1)NC1C2CCC1Cc1ccccc1C2 +543102,O=C(NC1CCc2c(C1)[nH]cn2)NC1C2CCC1Cc1ccccc1C2,395.20886,[M+FA]-,60.0,test,O=C(NC1CCc2nc[nH]c2C1)NC1C2CCC1Cc1ccccc1C2 +543103,O=C(NC1CCc2c(C1)[nH]cn2)NC1C2CCC1Cc1ccccc1C2,395.20886,[M+FA]-,15.0,test,O=C(NC1CCc2nc[nH]c2C1)NC1C2CCC1Cc1ccccc1C2 +543104,O=C(NC1CCc2c(C1)[nH]cn2)NC1C2CCC1Cc1ccccc1C2,395.20886,[M+FA]-,20.0,test,O=C(NC1CCc2nc[nH]c2C1)NC1C2CCC1Cc1ccccc1C2 +543105,CC(C)(C)[C@H](N)C(=O)NCc1cc(Cn2cnc3ccccc32)ccc1,385.18006,[M+Cl]-,20.0,test,CC(C)(C)[C@H](N)C(=O)NCc1cccc(Cn2cnc3ccccc32)c1 +543106,CC(C)(C)[C@H](N)C(=O)NCc1cc(Cn2cnc3ccccc32)ccc1,395.20886,[M+FA]-,20.0,test,CC(C)(C)[C@H](N)C(=O)NCc1cccc(Cn2cnc3ccccc32)c1 +543107,CC(C)(C)[C@H](N)C(=O)NCc1cc(Cn2cnc3ccccc32)ccc1,395.20886,[M+FA]-,20.0,test,CC(C)(C)[C@H](N)C(=O)NCc1cccc(Cn2cnc3ccccc32)c1 +543108,CC(C)(C)[C@H](N)C(=O)NCc1cc(Cn2cnc3ccccc32)ccc1,395.20886,[M+FA]-,60.0,test,CC(C)(C)[C@H](N)C(=O)NCc1cccc(Cn2cnc3ccccc32)c1 +543109,CC(C)(C)[C@H](N)C(=O)NCc1cc(Cn2cnc3ccccc32)ccc1,395.20886,[M+FA]-,15.0,test,CC(C)(C)[C@H](N)C(=O)NCc1cccc(Cn2cnc3ccccc32)c1 +543110,CC(C)(C)[C@H](N)C(=O)NCc1cc(Cn2cnc3ccccc32)ccc1,395.20886,[M+FA]-,20.0,test,CC(C)(C)[C@H](N)C(=O)NCc1cccc(Cn2cnc3ccccc32)c1 +543111,CC(C)(C)[C@H](N)C(=O)NCc1cc(Cn2cnc3ccccc32)ccc1,395.20886,[M+FA]-,60.0,test,CC(C)(C)[C@H](N)C(=O)NCc1cccc(Cn2cnc3ccccc32)c1 +543112,CC(C)(C)[C@H](N)C(=O)NCc1cc(Cn2cnc3ccccc32)ccc1,395.20886,[M+FA]-,15.0,test,CC(C)(C)[C@H](N)C(=O)NCc1cccc(Cn2cnc3ccccc32)c1 +543113,CC(C)(C)[C@H](N)C(=O)NCc1cc(Cn2cnc3ccccc32)ccc1,395.20886,[M+FA]-,20.0,test,CC(C)(C)[C@H](N)C(=O)NCc1cccc(Cn2cnc3ccccc32)c1 +543114,CC(C)(C)[C@H](N)C(=O)NCc1cc(Cn2cnc3ccccc32)ccc1,351.21794,[M+H]+,20.0,test,CC(C)(C)[C@H](N)C(=O)NCc1cccc(Cn2cnc3ccccc32)c1 +543115,CC(C)(C)[C@H](N)C(=O)NCc1cc(Cn2cnc3ccccc32)ccc1,351.21794,[M+H]+,20.0,test,CC(C)(C)[C@H](N)C(=O)NCc1cccc(Cn2cnc3ccccc32)c1 +543116,CC(C)(C)[C@H](N)C(=O)NCc1cc(Cn2cnc3ccccc32)ccc1,351.21794,[M+H]+,60.0,test,CC(C)(C)[C@H](N)C(=O)NCc1cccc(Cn2cnc3ccccc32)c1 +543117,CC(C)(C)[C@H](N)C(=O)NCc1cc(Cn2cnc3ccccc32)ccc1,351.21794,[M+H]+,30.0,test,CC(C)(C)[C@H](N)C(=O)NCc1cccc(Cn2cnc3ccccc32)c1 +543118,CC(C)(C)[C@H](N)C(=O)NCc1cc(Cn2cnc3ccccc32)ccc1,351.21794,[M+H]+,20.0,test,CC(C)(C)[C@H](N)C(=O)NCc1cccc(Cn2cnc3ccccc32)c1 +543119,O=C(Cc1cc2c(cc1)CCC2)N1CCC(c2nnc3CCCn32)CC1,351.21794,[M+H]+,20.0,test,O=C(Cc1ccc2c(c1)CCC2)N1CCC(c2nnc3n2CCC3)CC1 +543120,O=C(Cc1cc2c(cc1)CCC2)N1CCC(c2nnc3CCCn32)CC1,351.21794,[M+H]+,20.0,test,O=C(Cc1ccc2c(c1)CCC2)N1CCC(c2nnc3n2CCC3)CC1 +543121,O=C(Cc1cc2c(cc1)CCC2)N1CCC(c2nnc3CCCn32)CC1,351.21794,[M+H]+,60.0,test,O=C(Cc1ccc2c(c1)CCC2)N1CCC(c2nnc3n2CCC3)CC1 +543122,O=C(Cc1cc2c(cc1)CCC2)N1CCC(c2nnc3CCCn32)CC1,351.21794,[M+H]+,15.0,test,O=C(Cc1ccc2c(c1)CCC2)N1CCC(c2nnc3n2CCC3)CC1 +543123,O=C(Cc1cc2c(cc1)CCC2)N1CCC(c2nnc3CCCn32)CC1,351.21794,[M+H]+,20.0,test,O=C(Cc1ccc2c(c1)CCC2)N1CCC(c2nnc3n2CCC3)CC1 +543124,O=C(Cc1cc2c(cc1)CCC2)N1CCC(c2nnc3CCCn32)CC1,351.21794,[M+H]+,45.0,test,O=C(Cc1ccc2c(c1)CCC2)N1CCC(c2nnc3n2CCC3)CC1 +543125,O=C(Cc1cc2c(cc1)CCC2)N1CCC(c2nnc3CCCn32)CC1,351.21794,[M+H]+,60.0,test,O=C(Cc1ccc2c(c1)CCC2)N1CCC(c2nnc3n2CCC3)CC1 +543126,O=C(Cc1cc2c(cc1)CCC2)N1CCC(c2nnc3CCCn32)CC1,351.21794,[M+H]+,20.0,test,O=C(Cc1ccc2c(c1)CCC2)N1CCC(c2nnc3n2CCC3)CC1 +543127,O=C(NC1CCc2c(C1)[nH]cn2)NC1C2CCC1Cc1ccccc1C2,351.21794,[M+H]+,20.0,test,O=C(NC1CCc2nc[nH]c2C1)NC1C2CCC1Cc1ccccc1C2 +543128,O=C(NC1CCc2c(C1)[nH]cn2)NC1C2CCC1Cc1ccccc1C2,351.21794,[M+H]+,20.0,test,O=C(NC1CCc2nc[nH]c2C1)NC1C2CCC1Cc1ccccc1C2 +543129,O=C(NC1CCc2c(C1)[nH]cn2)NC1C2CCC1Cc1ccccc1C2,351.21794,[M+H]+,60.0,test,O=C(NC1CCc2nc[nH]c2C1)NC1C2CCC1Cc1ccccc1C2 +543130,O=C(NC1CCc2c(C1)[nH]cn2)NC1C2CCC1Cc1ccccc1C2,351.21794,[M+H]+,20.0,test,O=C(NC1CCc2nc[nH]c2C1)NC1C2CCC1Cc1ccccc1C2 +543131,O=C(NC1CCc2c(C1)[nH]cn2)NC1C2CCC1Cc1ccccc1C2,351.21794,[M+H]+,45.0,test,O=C(NC1CCc2nc[nH]c2C1)NC1C2CCC1Cc1ccccc1C2 +543132,O=C(NC1CCc2c(C1)[nH]cn2)NC1C2CCC1Cc1ccccc1C2,351.21794,[M+H]+,60.0,test,O=C(NC1CCc2nc[nH]c2C1)NC1C2CCC1Cc1ccccc1C2 +543133,O=C(NC1CCc2c(C1)[nH]cn2)NC1C2CCC1Cc1ccccc1C2,351.21794,[M+H]+,20.0,test,O=C(NC1CCc2nc[nH]c2C1)NC1C2CCC1Cc1ccccc1C2 +543134,O=C(NC1CCc2c(C1)[nH]cn2)NC1C2CCC1Cc1ccccc1C2,351.21794,[M+H]+,45.0,test,O=C(NC1CCc2nc[nH]c2C1)NC1C2CCC1Cc1ccccc1C2 +543135,O=C(CN1CCN(c2ccccn2)CC1)N1CC(Cc2ccccc2)C1,351.21794,[M+H]+,20.0,test,O=C(CN1CCN(c2ccccn2)CC1)N1CC(Cc2ccccc2)C1 +543136,O=C(CN1CCN(c2ccccn2)CC1)N1CC(Cc2ccccc2)C1,351.21794,[M+H]+,20.0,test,O=C(CN1CCN(c2ccccn2)CC1)N1CC(Cc2ccccc2)C1 +543137,O=C(CN1CCN(c2ccccn2)CC1)N1CC(Cc2ccccc2)C1,351.21794,[M+H]+,60.0,test,O=C(CN1CCN(c2ccccn2)CC1)N1CC(Cc2ccccc2)C1 +543138,O=C(CN1CCN(c2ccccn2)CC1)N1CC(Cc2ccccc2)C1,351.21794,[M+H]+,30.0,test,O=C(CN1CCN(c2ccccn2)CC1)N1CC(Cc2ccccc2)C1 +543139,O=C(CN1CCN(c2ccccn2)CC1)N1CC(Cc2ccccc2)C1,351.21794,[M+H]+,20.0,test,O=C(CN1CCN(c2ccccn2)CC1)N1CC(Cc2ccccc2)C1 +543140,O=C(CN1CCN(c2ccccn2)CC1)N1CC(Cc2ccccc2)C1,351.21794,[M+H]+,60.0,test,O=C(CN1CCN(c2ccccn2)CC1)N1CC(Cc2ccccc2)C1 +543141,O=C(CN1CCN(c2ccccn2)CC1)N1CC(Cc2ccccc2)C1,351.21794,[M+H]+,30.0,test,O=C(CN1CCN(c2ccccn2)CC1)N1CC(Cc2ccccc2)C1 +543142,O=C(CN1CCN(c2ccccn2)CC1)N1CC(Cc2ccccc2)C1,351.21794,[M+H]+,20.0,test,O=C(CN1CCN(c2ccccn2)CC1)N1CC(Cc2ccccc2)C1 +543143,CN1CCN(c2ccc(C(=O)Nc3ccc([C@@H]4C[C@H]4N)cc3)cc2)CC1,351.21794,[M+H]+,20.0,test,CN1CCN(c2ccc(C(=O)Nc3ccc([C@@H]4C[C@H]4N)cc3)cc2)CC1 +543144,CN1CCN(c2ccc(C(=O)Nc3ccc([C@@H]4C[C@H]4N)cc3)cc2)CC1,351.21794,[M+H]+,20.0,test,CN1CCN(c2ccc(C(=O)Nc3ccc([C@@H]4C[C@H]4N)cc3)cc2)CC1 +543145,CN1CCN(c2ccc(C(=O)Nc3ccc([C@@H]4C[C@H]4N)cc3)cc2)CC1,351.21794,[M+H]+,60.0,test,CN1CCN(c2ccc(C(=O)Nc3ccc([C@@H]4C[C@H]4N)cc3)cc2)CC1 +543146,CN1CCN(c2ccc(C(=O)Nc3ccc([C@@H]4C[C@H]4N)cc3)cc2)CC1,351.21794,[M+H]+,30.0,test,CN1CCN(c2ccc(C(=O)Nc3ccc([C@@H]4C[C@H]4N)cc3)cc2)CC1 +543147,CN1CCN(c2ccc(C(=O)Nc3ccc([C@@H]4C[C@H]4N)cc3)cc2)CC1,351.21794,[M+H]+,20.0,test,CN1CCN(c2ccc(C(=O)Nc3ccc([C@@H]4C[C@H]4N)cc3)cc2)CC1 +543148,Cc1ccccc1Nc1nccc(C2CCCN(C(=O)C3CCC3)C2)n1,351.21794,[M+H]+,20.0,test,Cc1ccccc1Nc1nccc(C2CCCN(C(=O)C3CCC3)C2)n1 +543149,Cc1ccccc1Nc1nccc(C2CCCN(C(=O)C3CCC3)C2)n1,351.21794,[M+H]+,20.0,test,Cc1ccccc1Nc1nccc(C2CCCN(C(=O)C3CCC3)C2)n1 +543150,Cc1ccccc1Nc1nccc(C2CCCN(C(=O)C3CCC3)C2)n1,351.21794,[M+H]+,60.0,test,Cc1ccccc1Nc1nccc(C2CCCN(C(=O)C3CCC3)C2)n1 +543151,Cc1ccccc1Nc1nccc(C2CCCN(C(=O)C3CCC3)C2)n1,351.21794,[M+H]+,20.0,test,Cc1ccccc1Nc1nccc(C2CCCN(C(=O)C3CCC3)C2)n1 +543152,Cc1ccccc1Nc1nccc(C2CCCN(C(=O)C3CCC3)C2)n1,351.21794,[M+H]+,45.0,test,Cc1ccccc1Nc1nccc(C2CCCN(C(=O)C3CCC3)C2)n1 +543153,Cc1ccccc1Nc1nccc(C2CCCN(C(=O)C3CCC3)C2)n1,351.21794,[M+H]+,60.0,test,Cc1ccccc1Nc1nccc(C2CCCN(C(=O)C3CCC3)C2)n1 +543154,Cc1ccccc1Nc1nccc(C2CCCN(C(=O)C3CCC3)C2)n1,351.21794,[M+H]+,20.0,test,Cc1ccccc1Nc1nccc(C2CCCN(C(=O)C3CCC3)C2)n1 +543155,Cc1ccccc1Nc1nccc(C2CCCN(C(=O)C3CCC3)C2)n1,351.21794,[M+H]+,45.0,test,Cc1ccccc1Nc1nccc(C2CCCN(C(=O)C3CCC3)C2)n1 +543156,CCN(CCN(C)C)c1nc(-c2ccc(OC)cc2)nc2ccccc12,351.21794,[M+H]+,20.0,test,CCN(CCN(C)C)c1nc(-c2ccc(OC)cc2)nc2ccccc12 +543157,CCN(CCN(C)C)c1nc(-c2ccc(OC)cc2)nc2ccccc12,351.21794,[M+H]+,20.0,test,CCN(CCN(C)C)c1nc(-c2ccc(OC)cc2)nc2ccccc12 +543158,CCN(CCN(C)C)c1nc(-c2ccc(OC)cc2)nc2ccccc12,351.21794,[M+H]+,60.0,test,CCN(CCN(C)C)c1nc(-c2ccc(OC)cc2)nc2ccccc12 +543159,CCN(CCN(C)C)c1nc(-c2ccc(OC)cc2)nc2ccccc12,351.21794,[M+H]+,30.0,test,CCN(CCN(C)C)c1nc(-c2ccc(OC)cc2)nc2ccccc12 +543160,CCN(CCN(C)C)c1nc(-c2ccc(OC)cc2)nc2ccccc12,351.21794,[M+H]+,20.0,test,CCN(CCN(C)C)c1nc(-c2ccc(OC)cc2)nc2ccccc12 +543161,CCN(CCN(C)C)c1nc(-c2ccc(OC)cc2)nc2ccccc12,351.21794,[M+H]+,60.0,test,CCN(CCN(C)C)c1nc(-c2ccc(OC)cc2)nc2ccccc12 +543162,CCN(CCN(C)C)c1nc(-c2ccc(OC)cc2)nc2ccccc12,351.21794,[M+H]+,30.0,test,CCN(CCN(C)C)c1nc(-c2ccc(OC)cc2)nc2ccccc12 +543163,CCN(CCN(C)C)c1nc(-c2ccc(OC)cc2)nc2ccccc12,351.21794,[M+H]+,20.0,test,CCN(CCN(C)C)c1nc(-c2ccc(OC)cc2)nc2ccccc12 +543164,Cn1nc2CCCc2c1NC(=O)C1CCCN(C(=O)Cc2ccccc2)C1,365.1983,[M-H]-,20.0,test,Cn1nc2c(c1NC(=O)C1CCCN(C(=O)Cc3ccccc3)C1)CCC2 +543165,Cn1nc2CCCc2c1NC(=O)C1CCCN(C(=O)Cc2ccccc2)C1,365.1983,[M-H]-,20.0,test,Cn1nc2c(c1NC(=O)C1CCCN(C(=O)Cc3ccccc3)C1)CCC2 +543166,Cn1nc2CCCc2c1NC(=O)C1CCCN(C(=O)Cc2ccccc2)C1,365.1983,[M-H]-,60.0,test,Cn1nc2c(c1NC(=O)C1CCCN(C(=O)Cc3ccccc3)C1)CCC2 +543167,Cn1nc2CCCc2c1NC(=O)C1CCCN(C(=O)Cc2ccccc2)C1,365.1983,[M-H]-,30.0,test,Cn1nc2c(c1NC(=O)C1CCCN(C(=O)Cc3ccccc3)C1)CCC2 +543168,Cn1nc2CCCc2c1NC(=O)C1CCCN(C(=O)Cc2ccccc2)C1,365.1983,[M-H]-,20.0,test,Cn1nc2c(c1NC(=O)C1CCCN(C(=O)Cc3ccccc3)C1)CCC2 +543169,Cn1nc2CCCc2c1NC(=O)C1CCCN(C(=O)Cc2ccccc2)C1,365.1983,[M-H]-,60.0,test,Cn1nc2c(c1NC(=O)C1CCCN(C(=O)Cc3ccccc3)C1)CCC2 +543170,Cn1nc2CCCc2c1NC(=O)C1CCCN(C(=O)Cc2ccccc2)C1,365.1983,[M-H]-,20.0,test,Cn1nc2c(c1NC(=O)C1CCCN(C(=O)Cc3ccccc3)C1)CCC2 +543171,Cn1nc2CCCc2c1NC(=O)C1CCCN(C(=O)Cc2ccccc2)C1,401.17498,[M+Cl]-,20.0,test,Cn1nc2c(c1NC(=O)C1CCCN(C(=O)Cc3ccccc3)C1)CCC2 +543172,Cn1nc2CCCc2c1NC(=O)C1CCCN(C(=O)Cc2ccccc2)C1,401.17498,[M+Cl]-,20.0,test,Cn1nc2c(c1NC(=O)C1CCCN(C(=O)Cc3ccccc3)C1)CCC2 +543173,Cn1nc2CCCc2c1NC(=O)C1CCCN(C(=O)Cc2ccccc2)C1,401.17498,[M+Cl]-,60.0,test,Cn1nc2c(c1NC(=O)C1CCCN(C(=O)Cc3ccccc3)C1)CCC2 +543174,Cn1nc2CCCc2c1NC(=O)C1CCCN(C(=O)Cc2ccccc2)C1,401.17498,[M+Cl]-,15.0,test,Cn1nc2c(c1NC(=O)C1CCCN(C(=O)Cc3ccccc3)C1)CCC2 +543175,Cn1nc2CCCc2c1NC(=O)C1CCCN(C(=O)Cc2ccccc2)C1,401.17498,[M+Cl]-,20.0,test,Cn1nc2c(c1NC(=O)C1CCCN(C(=O)Cc3ccccc3)C1)CCC2 +543176,O=C(CCCc1c[nH]c2ccccc12)N[C@@H]1CC(Cn2ccnc2)C[C@H]1O,365.1983,[M-H]-,20.0,test,O=C(CCCc1c[nH]c2ccccc12)N[C@@H]1CC(Cn2ccnc2)C[C@H]1O +543177,O=C(CCCc1c[nH]c2ccccc12)N[C@@H]1CC(Cn2ccnc2)C[C@H]1O,365.1983,[M-H]-,20.0,test,O=C(CCCc1c[nH]c2ccccc12)N[C@@H]1CC(Cn2ccnc2)C[C@H]1O +543178,O=C(CCCc1c[nH]c2ccccc12)N[C@@H]1CC(Cn2ccnc2)C[C@H]1O,365.1983,[M-H]-,60.0,test,O=C(CCCc1c[nH]c2ccccc12)N[C@@H]1CC(Cn2ccnc2)C[C@H]1O +543179,O=C(CCCc1c[nH]c2ccccc12)N[C@@H]1CC(Cn2ccnc2)C[C@H]1O,365.1983,[M-H]-,20.0,test,O=C(CCCc1c[nH]c2ccccc12)N[C@@H]1CC(Cn2ccnc2)C[C@H]1O +543180,O=C(CCCc1c[nH]c2ccccc12)N[C@@H]1CC(Cn2ccnc2)C[C@H]1O,365.1983,[M-H]-,45.0,test,O=C(CCCc1c[nH]c2ccccc12)N[C@@H]1CC(Cn2ccnc2)C[C@H]1O +543181,O=C(CCCc1c[nH]c2ccccc12)N[C@@H]1CC(Cn2ccnc2)C[C@H]1O,411.20378,[M+FA]-,20.0,test,O=C(CCCc1c[nH]c2ccccc12)N[C@@H]1CC(Cn2ccnc2)C[C@H]1O +543182,O=C(CCCc1c[nH]c2ccccc12)N[C@@H]1CC(Cn2ccnc2)C[C@H]1O,411.20378,[M+FA]-,20.0,test,O=C(CCCc1c[nH]c2ccccc12)N[C@@H]1CC(Cn2ccnc2)C[C@H]1O +543183,O=C(CCCc1c[nH]c2ccccc12)N[C@@H]1CC(Cn2ccnc2)C[C@H]1O,411.20378,[M+FA]-,60.0,test,O=C(CCCc1c[nH]c2ccccc12)N[C@@H]1CC(Cn2ccnc2)C[C@H]1O +543184,O=C(CCCc1c[nH]c2ccccc12)N[C@@H]1CC(Cn2ccnc2)C[C@H]1O,411.20378,[M+FA]-,15.0,test,O=C(CCCc1c[nH]c2ccccc12)N[C@@H]1CC(Cn2ccnc2)C[C@H]1O +543185,O=C(CCCc1c[nH]c2ccccc12)N[C@@H]1CC(Cn2ccnc2)C[C@H]1O,411.20378,[M+FA]-,20.0,test,O=C(CCCc1c[nH]c2ccccc12)N[C@@H]1CC(Cn2ccnc2)C[C@H]1O +543186,CC(=O)Nc1c(C2CCCN(C(=O)C3CCCc4ccccc43)C2)[nH]nc1,365.1983,[M-H]-,20.0,test,CC(=O)Nc1cn[nH]c1C1CCCN(C(=O)C2CCCc3ccccc32)C1 +543187,CC(=O)Nc1c(C2CCCN(C(=O)C3CCCc4ccccc43)C2)[nH]nc1,365.1983,[M-H]-,20.0,test,CC(=O)Nc1cn[nH]c1C1CCCN(C(=O)C2CCCc3ccccc32)C1 +543188,CC(=O)Nc1c(C2CCCN(C(=O)C3CCCc4ccccc43)C2)[nH]nc1,365.1983,[M-H]-,60.0,test,CC(=O)Nc1cn[nH]c1C1CCCN(C(=O)C2CCCc3ccccc32)C1 +543189,CC(=O)Nc1c(C2CCCN(C(=O)C3CCCc4ccccc43)C2)[nH]nc1,365.1983,[M-H]-,30.0,test,CC(=O)Nc1cn[nH]c1C1CCCN(C(=O)C2CCCc3ccccc32)C1 +543190,CC(=O)Nc1c(C2CCCN(C(=O)C3CCCc4ccccc43)C2)[nH]nc1,365.1983,[M-H]-,20.0,test,CC(=O)Nc1cn[nH]c1C1CCCN(C(=O)C2CCCc3ccccc32)C1 +543191,CCNC(=O)c1cnc(NCc2cc(C(=O)N3CCCCC3)ccc2)cc1,411.20378,[M+FA]-,20.0,test,CCNC(=O)c1ccc(NCc2cccc(C(=O)N3CCCCC3)c2)nc1 +543192,CCNC(=O)c1cnc(NCc2cc(C(=O)N3CCCCC3)ccc2)cc1,411.20378,[M+FA]-,20.0,test,CCNC(=O)c1ccc(NCc2cccc(C(=O)N3CCCCC3)c2)nc1 +543193,CCNC(=O)c1cnc(NCc2cc(C(=O)N3CCCCC3)ccc2)cc1,411.20378,[M+FA]-,60.0,test,CCNC(=O)c1ccc(NCc2cccc(C(=O)N3CCCCC3)c2)nc1 +543194,CCNC(=O)c1cnc(NCc2cc(C(=O)N3CCCCC3)ccc2)cc1,411.20378,[M+FA]-,15.0,test,CCNC(=O)c1ccc(NCc2cccc(C(=O)N3CCCCC3)c2)nc1 +543195,CCNC(=O)c1cnc(NCc2cc(C(=O)N3CCCCC3)ccc2)cc1,411.20378,[M+FA]-,20.0,test,CCNC(=O)c1ccc(NCc2cccc(C(=O)N3CCCCC3)c2)nc1 +543196,Cn1cc(C(=O)NCCC2C(=O)Nc3ccccc32)c(C2CCCCC2)n1,365.1983,[M-H]-,20.0,test,Cn1cc(C(=O)NCCC2C(=O)Nc3ccccc32)c(C2CCCCC2)n1 +543197,Cn1cc(C(=O)NCCC2C(=O)Nc3ccccc32)c(C2CCCCC2)n1,365.1983,[M-H]-,20.0,test,Cn1cc(C(=O)NCCC2C(=O)Nc3ccccc32)c(C2CCCCC2)n1 +543198,Cn1cc(C(=O)NCCC2C(=O)Nc3ccccc32)c(C2CCCCC2)n1,365.1983,[M-H]-,60.0,test,Cn1cc(C(=O)NCCC2C(=O)Nc3ccccc32)c(C2CCCCC2)n1 +543199,Cn1cc(C(=O)NCCC2C(=O)Nc3ccccc32)c(C2CCCCC2)n1,365.1983,[M-H]-,20.0,test,Cn1cc(C(=O)NCCC2C(=O)Nc3ccccc32)c(C2CCCCC2)n1 +543200,Cn1cc(C(=O)NCCC2C(=O)Nc3ccccc32)c(C2CCCCC2)n1,365.1983,[M-H]-,45.0,test,Cn1cc(C(=O)NCCC2C(=O)Nc3ccccc32)c(C2CCCCC2)n1 +543201,Cn1cc(C(=O)NCCC2C(=O)Nc3ccccc32)c(C2CCCCC2)n1,365.1983,[M-H]-,60.0,test,Cn1cc(C(=O)NCCC2C(=O)Nc3ccccc32)c(C2CCCCC2)n1 +543202,Cn1cc(C(=O)NCCC2C(=O)Nc3ccccc32)c(C2CCCCC2)n1,365.1983,[M-H]-,20.0,test,Cn1cc(C(=O)NCCC2C(=O)Nc3ccccc32)c(C2CCCCC2)n1 +543203,Cn1cc(C(=O)NCCC2C(=O)Nc3ccccc32)c(C2CCCCC2)n1,365.1983,[M-H]-,45.0,test,Cn1cc(C(=O)NCCC2C(=O)Nc3ccccc32)c(C2CCCCC2)n1 +543204,CC1CCC(N2CC(C(=O)Nc3c(-c4ccccc4)[nH]nc3)CC2=O)CC1,365.1983,[M-H]-,20.0,test,CC1CCC(N2CC(C(=O)Nc3cn[nH]c3-c3ccccc3)CC2=O)CC1 +543205,CC1CCC(N2CC(C(=O)Nc3c(-c4ccccc4)[nH]nc3)CC2=O)CC1,365.1983,[M-H]-,20.0,test,CC1CCC(N2CC(C(=O)Nc3cn[nH]c3-c3ccccc3)CC2=O)CC1 +543206,CC1CCC(N2CC(C(=O)Nc3c(-c4ccccc4)[nH]nc3)CC2=O)CC1,365.1983,[M-H]-,60.0,test,CC1CCC(N2CC(C(=O)Nc3cn[nH]c3-c3ccccc3)CC2=O)CC1 +543207,CC1CCC(N2CC(C(=O)Nc3c(-c4ccccc4)[nH]nc3)CC2=O)CC1,365.1983,[M-H]-,20.0,test,CC1CCC(N2CC(C(=O)Nc3cn[nH]c3-c3ccccc3)CC2=O)CC1 +543208,CC1CCC(N2CC(C(=O)Nc3c(-c4ccccc4)[nH]nc3)CC2=O)CC1,365.1983,[M-H]-,45.0,test,CC1CCC(N2CC(C(=O)Nc3cn[nH]c3-c3ccccc3)CC2=O)CC1 +543209,CC1CCC(N2CC(C(=O)Nc3c(-c4ccccc4)[nH]nc3)CC2=O)CC1,365.1983,[M-H]-,60.0,test,CC1CCC(N2CC(C(=O)Nc3cn[nH]c3-c3ccccc3)CC2=O)CC1 +543210,CC1CCC(N2CC(C(=O)Nc3c(-c4ccccc4)[nH]nc3)CC2=O)CC1,365.1983,[M-H]-,20.0,test,CC1CCC(N2CC(C(=O)Nc3cn[nH]c3-c3ccccc3)CC2=O)CC1 +543211,CC1CCC(N2CC(C(=O)Nc3c(-c4ccccc4)[nH]nc3)CC2=O)CC1,365.1983,[M-H]-,45.0,test,CC1CCC(N2CC(C(=O)Nc3cn[nH]c3-c3ccccc3)CC2=O)CC1 +543212,CC1CCC(N2CC(C(=O)Nc3c(-c4ccccc4)[nH]nc3)CC2=O)CC1,367.21285,[M+H]+,20.0,test,CC1CCC(N2CC(C(=O)Nc3cn[nH]c3-c3ccccc3)CC2=O)CC1 +543213,CC1CCC(N2CC(C(=O)Nc3c(-c4ccccc4)[nH]nc3)CC2=O)CC1,367.21285,[M+H]+,20.0,test,CC1CCC(N2CC(C(=O)Nc3cn[nH]c3-c3ccccc3)CC2=O)CC1 +543214,CC1CCC(N2CC(C(=O)Nc3c(-c4ccccc4)[nH]nc3)CC2=O)CC1,367.21285,[M+H]+,60.0,test,CC1CCC(N2CC(C(=O)Nc3cn[nH]c3-c3ccccc3)CC2=O)CC1 +543215,CC1CCC(N2CC(C(=O)Nc3c(-c4ccccc4)[nH]nc3)CC2=O)CC1,367.21285,[M+H]+,30.0,test,CC1CCC(N2CC(C(=O)Nc3cn[nH]c3-c3ccccc3)CC2=O)CC1 +543216,CC1CCC(N2CC(C(=O)Nc3c(-c4ccccc4)[nH]nc3)CC2=O)CC1,367.21285,[M+H]+,20.0,test,CC1CCC(N2CC(C(=O)Nc3cn[nH]c3-c3ccccc3)CC2=O)CC1 +543217,CC1CCC(N2CC(C(=O)Nc3c(-c4ccccc4)[nH]nc3)CC2=O)CC1,367.21285,[M+H]+,60.0,test,CC1CCC(N2CC(C(=O)Nc3cn[nH]c3-c3ccccc3)CC2=O)CC1 +543218,CC1CCC(N2CC(C(=O)Nc3c(-c4ccccc4)[nH]nc3)CC2=O)CC1,367.21285,[M+H]+,30.0,test,CC1CCC(N2CC(C(=O)Nc3cn[nH]c3-c3ccccc3)CC2=O)CC1 +543219,CC1CCC(N2CC(C(=O)Nc3c(-c4ccccc4)[nH]nc3)CC2=O)CC1,367.21285,[M+H]+,20.0,test,CC1CCC(N2CC(C(=O)Nc3cn[nH]c3-c3ccccc3)CC2=O)CC1 +543220,CC(=O)Nc1c(C2CCCN(C(=O)C3CCCc4ccccc43)C2)[nH]nc1,367.21285,[M+H]+,20.0,test,CC(=O)Nc1cn[nH]c1C1CCCN(C(=O)C2CCCc3ccccc32)C1 +543221,CC(=O)Nc1c(C2CCCN(C(=O)C3CCCc4ccccc43)C2)[nH]nc1,367.21285,[M+H]+,20.0,test,CC(=O)Nc1cn[nH]c1C1CCCN(C(=O)C2CCCc3ccccc32)C1 +543222,CC(=O)Nc1c(C2CCCN(C(=O)C3CCCc4ccccc43)C2)[nH]nc1,367.21285,[M+H]+,60.0,test,CC(=O)Nc1cn[nH]c1C1CCCN(C(=O)C2CCCc3ccccc32)C1 +543223,CC(=O)Nc1c(C2CCCN(C(=O)C3CCCc4ccccc43)C2)[nH]nc1,367.21285,[M+H]+,30.0,test,CC(=O)Nc1cn[nH]c1C1CCCN(C(=O)C2CCCc3ccccc32)C1 +543224,CC(=O)Nc1c(C2CCCN(C(=O)C3CCCc4ccccc43)C2)[nH]nc1,367.21285,[M+H]+,20.0,test,CC(=O)Nc1cn[nH]c1C1CCCN(C(=O)C2CCCc3ccccc32)C1 +543225,CC(=O)Nc1c(C2CCCN(C(=O)C3CCCc4ccccc43)C2)[nH]nc1,367.21285,[M+H]+,60.0,test,CC(=O)Nc1cn[nH]c1C1CCCN(C(=O)C2CCCc3ccccc32)C1 +543226,CC(=O)Nc1c(C2CCCN(C(=O)C3CCCc4ccccc43)C2)[nH]nc1,367.21285,[M+H]+,30.0,test,CC(=O)Nc1cn[nH]c1C1CCCN(C(=O)C2CCCc3ccccc32)C1 +543227,CC(=O)Nc1c(C2CCCN(C(=O)C3CCCc4ccccc43)C2)[nH]nc1,367.21285,[M+H]+,20.0,test,CC(=O)Nc1cn[nH]c1C1CCCN(C(=O)C2CCCc3ccccc32)C1 +543228,CCNC(=O)c1cnc(NCc2cc(C(=O)N3CCCCC3)ccc2)cc1,367.21285,[M+H]+,20.0,test,CCNC(=O)c1ccc(NCc2cccc(C(=O)N3CCCCC3)c2)nc1 +543229,CCNC(=O)c1cnc(NCc2cc(C(=O)N3CCCCC3)ccc2)cc1,367.21285,[M+H]+,20.0,test,CCNC(=O)c1ccc(NCc2cccc(C(=O)N3CCCCC3)c2)nc1 +543230,CCNC(=O)c1cnc(NCc2cc(C(=O)N3CCCCC3)ccc2)cc1,367.21285,[M+H]+,60.0,test,CCNC(=O)c1ccc(NCc2cccc(C(=O)N3CCCCC3)c2)nc1 +543231,CCNC(=O)c1cnc(NCc2cc(C(=O)N3CCCCC3)ccc2)cc1,367.21285,[M+H]+,30.0,test,CCNC(=O)c1ccc(NCc2cccc(C(=O)N3CCCCC3)c2)nc1 +543232,CCNC(=O)c1cnc(NCc2cc(C(=O)N3CCCCC3)ccc2)cc1,367.21285,[M+H]+,20.0,test,CCNC(=O)c1ccc(NCc2cccc(C(=O)N3CCCCC3)c2)nc1 +543233,CCNC(=O)c1cnc(NCc2cc(C(=O)N3CCCCC3)ccc2)cc1,367.21285,[M+H]+,60.0,test,CCNC(=O)c1ccc(NCc2cccc(C(=O)N3CCCCC3)c2)nc1 +543234,CCNC(=O)c1cnc(NCc2cc(C(=O)N3CCCCC3)ccc2)cc1,367.21285,[M+H]+,30.0,test,CCNC(=O)c1ccc(NCc2cccc(C(=O)N3CCCCC3)c2)nc1 +543235,CCNC(=O)c1cnc(NCc2cc(C(=O)N3CCCCC3)ccc2)cc1,367.21285,[M+H]+,20.0,test,CCNC(=O)c1ccc(NCc2cccc(C(=O)N3CCCCC3)c2)nc1 +543236,Cn1cc(C(=O)NCCC2C(=O)Nc3ccccc32)c(C2CCCCC2)n1,367.21285,[M+H]+,20.0,test,Cn1cc(C(=O)NCCC2C(=O)Nc3ccccc32)c(C2CCCCC2)n1 +543237,Cn1cc(C(=O)NCCC2C(=O)Nc3ccccc32)c(C2CCCCC2)n1,367.21285,[M+H]+,20.0,test,Cn1cc(C(=O)NCCC2C(=O)Nc3ccccc32)c(C2CCCCC2)n1 +543238,Cn1cc(C(=O)NCCC2C(=O)Nc3ccccc32)c(C2CCCCC2)n1,367.21285,[M+H]+,60.0,test,Cn1cc(C(=O)NCCC2C(=O)Nc3ccccc32)c(C2CCCCC2)n1 +543239,Cn1cc(C(=O)NCCC2C(=O)Nc3ccccc32)c(C2CCCCC2)n1,367.21285,[M+H]+,30.0,test,Cn1cc(C(=O)NCCC2C(=O)Nc3ccccc32)c(C2CCCCC2)n1 +543240,Cn1cc(C(=O)NCCC2C(=O)Nc3ccccc32)c(C2CCCCC2)n1,367.21285,[M+H]+,20.0,test,Cn1cc(C(=O)NCCC2C(=O)Nc3ccccc32)c(C2CCCCC2)n1 +543241,Cn1cc(C(=O)NCCC2C(=O)Nc3ccccc32)c(C2CCCCC2)n1,367.21285,[M+H]+,60.0,test,Cn1cc(C(=O)NCCC2C(=O)Nc3ccccc32)c(C2CCCCC2)n1 +543242,Cn1cc(C(=O)NCCC2C(=O)Nc3ccccc32)c(C2CCCCC2)n1,367.21285,[M+H]+,30.0,test,Cn1cc(C(=O)NCCC2C(=O)Nc3ccccc32)c(C2CCCCC2)n1 +543243,Cn1cc(C(=O)NCCC2C(=O)Nc3ccccc32)c(C2CCCCC2)n1,367.21285,[M+H]+,20.0,test,Cn1cc(C(=O)NCCC2C(=O)Nc3ccccc32)c(C2CCCCC2)n1 +543244,Cn1nc2CCCc2c1NC(=O)C1CCCN(C(=O)Cc2ccccc2)C1,367.21285,[M+H]+,20.0,test,Cn1nc2c(c1NC(=O)C1CCCN(C(=O)Cc3ccccc3)C1)CCC2 +543245,Cn1nc2CCCc2c1NC(=O)C1CCCN(C(=O)Cc2ccccc2)C1,367.21285,[M+H]+,20.0,test,Cn1nc2c(c1NC(=O)C1CCCN(C(=O)Cc3ccccc3)C1)CCC2 +543246,Cn1nc2CCCc2c1NC(=O)C1CCCN(C(=O)Cc2ccccc2)C1,367.21285,[M+H]+,60.0,test,Cn1nc2c(c1NC(=O)C1CCCN(C(=O)Cc3ccccc3)C1)CCC2 +543247,Cn1nc2CCCc2c1NC(=O)C1CCCN(C(=O)Cc2ccccc2)C1,367.21285,[M+H]+,20.0,test,Cn1nc2c(c1NC(=O)C1CCCN(C(=O)Cc3ccccc3)C1)CCC2 +543248,Cn1nc2CCCc2c1NC(=O)C1CCCN(C(=O)Cc2ccccc2)C1,367.21285,[M+H]+,45.0,test,Cn1nc2c(c1NC(=O)C1CCCN(C(=O)Cc3ccccc3)C1)CCC2 +543249,Cn1nc2CCCc2c1NC(=O)C1CCCN(C(=O)Cc2ccccc2)C1,367.21285,[M+H]+,60.0,test,Cn1nc2c(c1NC(=O)C1CCCN(C(=O)Cc3ccccc3)C1)CCC2 +543250,Cn1nc2CCCc2c1NC(=O)C1CCCN(C(=O)Cc2ccccc2)C1,367.21285,[M+H]+,20.0,test,Cn1nc2c(c1NC(=O)C1CCCN(C(=O)Cc3ccccc3)C1)CCC2 +543251,Cn1nc2CCCc2c1NC(=O)C1CCCN(C(=O)Cc2ccccc2)C1,367.21285,[M+H]+,45.0,test,Cn1nc2c(c1NC(=O)C1CCCN(C(=O)Cc3ccccc3)C1)CCC2 +543252,O=C(NCCC1=CCCC1)N1CCC(c2nc(-c3ccccc3)no2)CC1,367.21285,[M+H]+,20.0,test,O=C(NCCC1=CCCC1)N1CCC(c2nc(-c3ccccc3)no2)CC1 +543253,O=C(NCCC1=CCCC1)N1CCC(c2nc(-c3ccccc3)no2)CC1,367.21285,[M+H]+,20.0,test,O=C(NCCC1=CCCC1)N1CCC(c2nc(-c3ccccc3)no2)CC1 +543254,O=C(NCCC1=CCCC1)N1CCC(c2nc(-c3ccccc3)no2)CC1,367.21285,[M+H]+,60.0,test,O=C(NCCC1=CCCC1)N1CCC(c2nc(-c3ccccc3)no2)CC1 +543255,O=C(NCCC1=CCCC1)N1CCC(c2nc(-c3ccccc3)no2)CC1,367.21285,[M+H]+,30.0,test,O=C(NCCC1=CCCC1)N1CCC(c2nc(-c3ccccc3)no2)CC1 +543256,O=C(NCCC1=CCCC1)N1CCC(c2nc(-c3ccccc3)no2)CC1,367.21285,[M+H]+,20.0,test,O=C(NCCC1=CCCC1)N1CCC(c2nc(-c3ccccc3)no2)CC1 +543257,O=C(NCCC1=CCCC1)N1CCC(c2nc(-c3ccccc3)no2)CC1,367.21285,[M+H]+,60.0,test,O=C(NCCC1=CCCC1)N1CCC(c2nc(-c3ccccc3)no2)CC1 +543258,O=C(NCCC1=CCCC1)N1CCC(c2nc(-c3ccccc3)no2)CC1,367.21285,[M+H]+,30.0,test,O=C(NCCC1=CCCC1)N1CCC(c2nc(-c3ccccc3)no2)CC1 +543259,O=C(NCCC1=CCCC1)N1CCC(c2nc(-c3ccccc3)no2)CC1,367.21285,[M+H]+,20.0,test,O=C(NCCC1=CCCC1)N1CCC(c2nc(-c3ccccc3)no2)CC1 +543260,O=C(C1CCCN1C(=O)Cc1ccccc1)N1CCC(n2ccnc2)CC1,367.21285,[M+H]+,20.0,test,O=C(C1CCCN1C(=O)Cc1ccccc1)N1CCC(n2ccnc2)CC1 +543261,O=C(C1CCCN1C(=O)Cc1ccccc1)N1CCC(n2ccnc2)CC1,367.21285,[M+H]+,20.0,test,O=C(C1CCCN1C(=O)Cc1ccccc1)N1CCC(n2ccnc2)CC1 +543262,O=C(C1CCCN1C(=O)Cc1ccccc1)N1CCC(n2ccnc2)CC1,367.21285,[M+H]+,60.0,test,O=C(C1CCCN1C(=O)Cc1ccccc1)N1CCC(n2ccnc2)CC1 +543263,O=C(C1CCCN1C(=O)Cc1ccccc1)N1CCC(n2ccnc2)CC1,367.21285,[M+H]+,20.0,test,O=C(C1CCCN1C(=O)Cc1ccccc1)N1CCC(n2ccnc2)CC1 +543264,O=C(C1CCCN1C(=O)Cc1ccccc1)N1CCC(n2ccnc2)CC1,367.21285,[M+H]+,45.0,test,O=C(C1CCCN1C(=O)Cc1ccccc1)N1CCC(n2ccnc2)CC1 +543265,O=C(C1CCCN1C(=O)Cc1ccccc1)N1CCC(n2ccnc2)CC1,367.21285,[M+H]+,60.0,test,O=C(C1CCCN1C(=O)Cc1ccccc1)N1CCC(n2ccnc2)CC1 +543266,O=C(C1CCCN1C(=O)Cc1ccccc1)N1CCC(n2ccnc2)CC1,367.21285,[M+H]+,20.0,test,O=C(C1CCCN1C(=O)Cc1ccccc1)N1CCC(n2ccnc2)CC1 +543267,O=C(C1CCCN1C(=O)Cc1ccccc1)N1CCC(n2ccnc2)CC1,367.21285,[M+H]+,45.0,test,O=C(C1CCCN1C(=O)Cc1ccccc1)N1CCC(n2ccnc2)CC1 +543268,O=C(CCCc1c[nH]c2ccccc12)N[C@@H]1CC(Cn2ccnc2)C[C@H]1O,367.21285,[M+H]+,20.0,test,O=C(CCCc1c[nH]c2ccccc12)N[C@@H]1CC(Cn2ccnc2)C[C@H]1O +543269,O=C(CCCc1c[nH]c2ccccc12)N[C@@H]1CC(Cn2ccnc2)C[C@H]1O,367.21285,[M+H]+,20.0,test,O=C(CCCc1c[nH]c2ccccc12)N[C@@H]1CC(Cn2ccnc2)C[C@H]1O +543270,O=C(CCCc1c[nH]c2ccccc12)N[C@@H]1CC(Cn2ccnc2)C[C@H]1O,367.21285,[M+H]+,60.0,test,O=C(CCCc1c[nH]c2ccccc12)N[C@@H]1CC(Cn2ccnc2)C[C@H]1O +543271,O=C(CCCc1c[nH]c2ccccc12)N[C@@H]1CC(Cn2ccnc2)C[C@H]1O,367.21285,[M+H]+,20.0,test,O=C(CCCc1c[nH]c2ccccc12)N[C@@H]1CC(Cn2ccnc2)C[C@H]1O +543272,O=C(CCCc1c[nH]c2ccccc12)N[C@@H]1CC(Cn2ccnc2)C[C@H]1O,367.21285,[M+H]+,45.0,test,O=C(CCCc1c[nH]c2ccccc12)N[C@@H]1CC(Cn2ccnc2)C[C@H]1O +543273,O=C(CCCc1c[nH]c2ccccc12)N[C@@H]1CC(Cn2ccnc2)C[C@H]1O,367.21285,[M+H]+,60.0,test,O=C(CCCc1c[nH]c2ccccc12)N[C@@H]1CC(Cn2ccnc2)C[C@H]1O +543274,O=C(CCCc1c[nH]c2ccccc12)N[C@@H]1CC(Cn2ccnc2)C[C@H]1O,367.21285,[M+H]+,20.0,test,O=C(CCCc1c[nH]c2ccccc12)N[C@@H]1CC(Cn2ccnc2)C[C@H]1O +543275,O=C(CCCc1c[nH]c2ccccc12)N[C@@H]1CC(Cn2ccnc2)C[C@H]1O,367.21285,[M+H]+,45.0,test,O=C(CCCc1c[nH]c2ccccc12)N[C@@H]1CC(Cn2ccnc2)C[C@H]1O +543276,COC1C2CC3CN(C(=O)NCc4cnc(C)n4-c4ccccc4)C1C3C2,367.21285,[M+H]+,20.0,test,COC1C2CC3CN(C(=O)NCc4cnc(C)n4-c4ccccc4)C1C3C2 +543277,COC1C2CC3CN(C(=O)NCc4cnc(C)n4-c4ccccc4)C1C3C2,367.21285,[M+H]+,20.0,test,COC1C2CC3CN(C(=O)NCc4cnc(C)n4-c4ccccc4)C1C3C2 +543278,COC1C2CC3CN(C(=O)NCc4cnc(C)n4-c4ccccc4)C1C3C2,367.21285,[M+H]+,60.0,test,COC1C2CC3CN(C(=O)NCc4cnc(C)n4-c4ccccc4)C1C3C2 +543279,COC1C2CC3CN(C(=O)NCc4cnc(C)n4-c4ccccc4)C1C3C2,367.21285,[M+H]+,20.0,test,COC1C2CC3CN(C(=O)NCc4cnc(C)n4-c4ccccc4)C1C3C2 +543280,COC1C2CC3CN(C(=O)NCc4cnc(C)n4-c4ccccc4)C1C3C2,367.21285,[M+H]+,45.0,test,COC1C2CC3CN(C(=O)NCc4cnc(C)n4-c4ccccc4)C1C3C2 +543281,COC1C2CC3CN(C(=O)NCc4cnc(C)n4-c4ccccc4)C1C3C2,367.21285,[M+H]+,60.0,test,COC1C2CC3CN(C(=O)NCc4cnc(C)n4-c4ccccc4)C1C3C2 +543282,COC1C2CC3CN(C(=O)NCc4cnc(C)n4-c4ccccc4)C1C3C2,367.21285,[M+H]+,20.0,test,COC1C2CC3CN(C(=O)NCc4cnc(C)n4-c4ccccc4)C1C3C2 +543283,COC1C2CC3CN(C(=O)NCc4cnc(C)n4-c4ccccc4)C1C3C2,367.21285,[M+H]+,45.0,test,COC1C2CC3CN(C(=O)NCc4cnc(C)n4-c4ccccc4)C1C3C2 +543284,COC1C2CC3CN(C(=O)NCc4cnc(C)n4-c4ccccc4)C1C3C2,384.2394,[M+NH4]+,20.0,test,COC1C2CC3CN(C(=O)NCc4cnc(C)n4-c4ccccc4)C1C3C2 +543285,COC1C2CC3CN(C(=O)NCc4cnc(C)n4-c4ccccc4)C1C3C2,384.2394,[M+NH4]+,30.0,test,COC1C2CC3CN(C(=O)NCc4cnc(C)n4-c4ccccc4)C1C3C2 +543286,COC1C2CC3CN(C(=O)NCc4cnc(C)n4-c4ccccc4)C1C3C2,384.2394,[M+NH4]+,20.0,test,COC1C2CC3CN(C(=O)NCc4cnc(C)n4-c4ccccc4)C1C3C2 +543287,Cc1c(CNc2cc(C(=O)NCCO)cn3c(C)c(C)nc23)c(C)ccc1,365.1983,[M-H]-,20.0,test,Cc1cccc(C)c1CNc1cc(C(=O)NCCO)cn2c(C)c(C)nc12 +543288,Cc1c(CNc2cc(C(=O)NCCO)cn3c(C)c(C)nc23)c(C)ccc1,365.1983,[M-H]-,20.0,test,Cc1cccc(C)c1CNc1cc(C(=O)NCCO)cn2c(C)c(C)nc12 +543289,Cc1c(CNc2cc(C(=O)NCCO)cn3c(C)c(C)nc23)c(C)ccc1,365.1983,[M-H]-,60.0,test,Cc1cccc(C)c1CNc1cc(C(=O)NCCO)cn2c(C)c(C)nc12 +543290,Cc1c(CNc2cc(C(=O)NCCO)cn3c(C)c(C)nc23)c(C)ccc1,365.1983,[M-H]-,30.0,test,Cc1cccc(C)c1CNc1cc(C(=O)NCCO)cn2c(C)c(C)nc12 +543291,Cc1c(CNc2cc(C(=O)NCCO)cn3c(C)c(C)nc23)c(C)ccc1,365.1983,[M-H]-,20.0,test,Cc1cccc(C)c1CNc1cc(C(=O)NCCO)cn2c(C)c(C)nc12 +543292,Cc1c(CNc2cc(C(=O)NCCO)cn3c(C)c(C)nc23)c(C)ccc1,401.17498,[M+Cl]-,20.0,test,Cc1cccc(C)c1CNc1cc(C(=O)NCCO)cn2c(C)c(C)nc12 +543293,Cc1c(CNc2cc(C(=O)NCCO)cn3c(C)c(C)nc23)c(C)ccc1,401.17498,[M+Cl]-,15.0,test,Cc1cccc(C)c1CNc1cc(C(=O)NCCO)cn2c(C)c(C)nc12 +543294,Cc1c(CNc2cc(C(=O)NCCO)cn3c(C)c(C)nc23)c(C)ccc1,411.20378,[M+FA]-,20.0,test,Cc1cccc(C)c1CNc1cc(C(=O)NCCO)cn2c(C)c(C)nc12 +543295,Cc1c(CNc2cc(C(=O)NCCO)cn3c(C)c(C)nc23)c(C)ccc1,411.20378,[M+FA]-,20.0,test,Cc1cccc(C)c1CNc1cc(C(=O)NCCO)cn2c(C)c(C)nc12 +543296,Cc1c(CNc2cc(C(=O)NCCO)cn3c(C)c(C)nc23)c(C)ccc1,411.20378,[M+FA]-,60.0,test,Cc1cccc(C)c1CNc1cc(C(=O)NCCO)cn2c(C)c(C)nc12 +543297,Cc1c(CNc2cc(C(=O)NCCO)cn3c(C)c(C)nc23)c(C)ccc1,411.20378,[M+FA]-,15.0,test,Cc1cccc(C)c1CNc1cc(C(=O)NCCO)cn2c(C)c(C)nc12 +543298,Cc1c(CNc2cc(C(=O)NCCO)cn3c(C)c(C)nc23)c(C)ccc1,411.20378,[M+FA]-,20.0,test,Cc1cccc(C)c1CNc1cc(C(=O)NCCO)cn2c(C)c(C)nc12 +543299,Cc1c(CNc2cc(C(=O)NCCO)cn3c(C)c(C)nc23)c(C)ccc1,411.20378,[M+FA]-,60.0,test,Cc1cccc(C)c1CNc1cc(C(=O)NCCO)cn2c(C)c(C)nc12 +543300,Cc1c(CNc2cc(C(=O)NCCO)cn3c(C)c(C)nc23)c(C)ccc1,411.20378,[M+FA]-,15.0,test,Cc1cccc(C)c1CNc1cc(C(=O)NCCO)cn2c(C)c(C)nc12 +543301,Cc1c(CNc2cc(C(=O)NCCO)cn3c(C)c(C)nc23)c(C)ccc1,411.20378,[M+FA]-,20.0,test,Cc1cccc(C)c1CNc1cc(C(=O)NCCO)cn2c(C)c(C)nc12 +543302,Cc1c(CNc2cc(C(=O)NCCO)cn3c(C)c(C)nc23)c(C)ccc1,367.21285,[M+H]+,20.0,test,Cc1cccc(C)c1CNc1cc(C(=O)NCCO)cn2c(C)c(C)nc12 +543303,Cc1c(CNc2cc(C(=O)NCCO)cn3c(C)c(C)nc23)c(C)ccc1,367.21285,[M+H]+,20.0,test,Cc1cccc(C)c1CNc1cc(C(=O)NCCO)cn2c(C)c(C)nc12 +543304,Cc1c(CNc2cc(C(=O)NCCO)cn3c(C)c(C)nc23)c(C)ccc1,367.21285,[M+H]+,60.0,test,Cc1cccc(C)c1CNc1cc(C(=O)NCCO)cn2c(C)c(C)nc12 +543305,Cc1c(CNc2cc(C(=O)NCCO)cn3c(C)c(C)nc23)c(C)ccc1,367.21285,[M+H]+,30.0,test,Cc1cccc(C)c1CNc1cc(C(=O)NCCO)cn2c(C)c(C)nc12 +543306,Cc1c(CNc2cc(C(=O)NCCO)cn3c(C)c(C)nc23)c(C)ccc1,367.21285,[M+H]+,20.0,test,Cc1cccc(C)c1CNc1cc(C(=O)NCCO)cn2c(C)c(C)nc12 +543307,Cc1c(CNc2cc(C(=O)NCCO)cn3c(C)c(C)nc23)c(C)ccc1,367.21285,[M+H]+,60.0,test,Cc1cccc(C)c1CNc1cc(C(=O)NCCO)cn2c(C)c(C)nc12 +543308,Cc1c(CNc2cc(C(=O)NCCO)cn3c(C)c(C)nc23)c(C)ccc1,367.21285,[M+H]+,30.0,test,Cc1cccc(C)c1CNc1cc(C(=O)NCCO)cn2c(C)c(C)nc12 +543309,Cc1c(CNc2cc(C(=O)NCCO)cn3c(C)c(C)nc23)c(C)ccc1,367.21285,[M+H]+,20.0,test,Cc1cccc(C)c1CNc1cc(C(=O)NCCO)cn2c(C)c(C)nc12 +543310,CCC(C)OC(=O)c1c(N)n(C2CCCCC2)c2nc3ccccc3nc12,365.1983,[M-H]-,20.0,test,CCC(C)OC(=O)c1c(N)n(C2CCCCC2)c2nc3ccccc3nc12 +543311,CCC(C)OC(=O)c1c(N)n(C2CCCCC2)c2nc3ccccc3nc12,365.1983,[M-H]-,20.0,test,CCC(C)OC(=O)c1c(N)n(C2CCCCC2)c2nc3ccccc3nc12 +543312,CCC(C)OC(=O)c1c(N)n(C2CCCCC2)c2nc3ccccc3nc12,365.1983,[M-H]-,60.0,test,CCC(C)OC(=O)c1c(N)n(C2CCCCC2)c2nc3ccccc3nc12 +543313,CCC(C)OC(=O)c1c(N)n(C2CCCCC2)c2nc3ccccc3nc12,365.1983,[M-H]-,20.0,test,CCC(C)OC(=O)c1c(N)n(C2CCCCC2)c2nc3ccccc3nc12 +543314,CCC(C)OC(=O)c1c(N)n(C2CCCCC2)c2nc3ccccc3nc12,365.1983,[M-H]-,45.0,test,CCC(C)OC(=O)c1c(N)n(C2CCCCC2)c2nc3ccccc3nc12 +543315,CCC(C)OC(=O)c1c(N)n(C2CCCCC2)c2nc3ccccc3nc12,365.1983,[M-H]-,60.0,test,CCC(C)OC(=O)c1c(N)n(C2CCCCC2)c2nc3ccccc3nc12 +543316,CCC(C)OC(=O)c1c(N)n(C2CCCCC2)c2nc3ccccc3nc12,365.1983,[M-H]-,20.0,test,CCC(C)OC(=O)c1c(N)n(C2CCCCC2)c2nc3ccccc3nc12 +543317,CCC(C)OC(=O)c1c(N)n(C2CCCCC2)c2nc3ccccc3nc12,365.1983,[M-H]-,45.0,test,CCC(C)OC(=O)c1c(N)n(C2CCCCC2)c2nc3ccccc3nc12 +543318,CCC(C)OC(=O)c1c(N)n(C2CCCCC2)c2nc3ccccc3nc12,367.21285,[M+H]+,20.0,test,CCC(C)OC(=O)c1c(N)n(C2CCCCC2)c2nc3ccccc3nc12 +543319,CCC(C)OC(=O)c1c(N)n(C2CCCCC2)c2nc3ccccc3nc12,367.21285,[M+H]+,20.0,test,CCC(C)OC(=O)c1c(N)n(C2CCCCC2)c2nc3ccccc3nc12 +543320,CCC(C)OC(=O)c1c(N)n(C2CCCCC2)c2nc3ccccc3nc12,367.21285,[M+H]+,60.0,test,CCC(C)OC(=O)c1c(N)n(C2CCCCC2)c2nc3ccccc3nc12 +543321,CCC(C)OC(=O)c1c(N)n(C2CCCCC2)c2nc3ccccc3nc12,367.21285,[M+H]+,30.0,test,CCC(C)OC(=O)c1c(N)n(C2CCCCC2)c2nc3ccccc3nc12 +543322,CCC(C)OC(=O)c1c(N)n(C2CCCCC2)c2nc3ccccc3nc12,367.21285,[M+H]+,20.0,test,CCC(C)OC(=O)c1c(N)n(C2CCCCC2)c2nc3ccccc3nc12 +543323,CCC(C)OC(=O)c1c(N)n(C2CCCCC2)c2nc3ccccc3nc12,367.21285,[M+H]+,60.0,test,CCC(C)OC(=O)c1c(N)n(C2CCCCC2)c2nc3ccccc3nc12 +543324,CCC(C)OC(=O)c1c(N)n(C2CCCCC2)c2nc3ccccc3nc12,367.21285,[M+H]+,30.0,test,CCC(C)OC(=O)c1c(N)n(C2CCCCC2)c2nc3ccccc3nc12 +543325,CCC(C)OC(=O)c1c(N)n(C2CCCCC2)c2nc3ccccc3nc12,367.21285,[M+H]+,20.0,test,CCC(C)OC(=O)c1c(N)n(C2CCCCC2)c2nc3ccccc3nc12 +543326,COc1cc(S(=O)(=O)N2CCN(c3cc(-n4ccnc4C)ncn3)CC2)c(C)cc1C,487.17691,[M+FA]-,15.0,test,COc1cc(S(=O)(=O)N2CCN(c3cc(-n4ccnc4C)ncn3)CC2)c(C)cc1C +543327,COc1cc(S(=O)(=O)N2CCN(c3cc(-n4ccnc4C)ncn3)CC2)c(C)cc1C,487.17691,[M+FA]-,20.0,test,COc1cc(S(=O)(=O)N2CCN(c3cc(-n4ccnc4C)ncn3)CC2)c(C)cc1C +543328,COc1cc(S(=O)(=O)N2CCN(c3cc(-n4ccnc4C)ncn3)CC2)c(C)cc1C,487.17691,[M+FA]-,60.0,test,COc1cc(S(=O)(=O)N2CCN(c3cc(-n4ccnc4C)ncn3)CC2)c(C)cc1C +543329,COc1ccccc1S(=O)(=O)N1CCCN(c2ccc3nnc(C4CCC4)n3n2)CC1,487.17691,[M+FA]-,20.0,test,COc1ccccc1S(=O)(=O)N1CCCN(c2ccc3nnc(C4CCC4)n3n2)CC1 +543330,COc1ccccc1S(=O)(=O)N1CCCN(c2ccc3nnc(C4CCC4)n3n2)CC1,487.17691,[M+FA]-,20.0,test,COc1ccccc1S(=O)(=O)N1CCCN(c2ccc3nnc(C4CCC4)n3n2)CC1 +543331,COc1ccccc1S(=O)(=O)N1CCCN(c2ccc3nnc(C4CCC4)n3n2)CC1,487.17691,[M+FA]-,60.0,test,COc1ccccc1S(=O)(=O)N1CCCN(c2ccc3nnc(C4CCC4)n3n2)CC1 +543332,COc1ccccc1S(=O)(=O)N1CCCN(c2ccc3nnc(C4CCC4)n3n2)CC1,487.17691,[M+FA]-,15.0,test,COc1ccccc1S(=O)(=O)N1CCCN(c2ccc3nnc(C4CCC4)n3n2)CC1 +543333,COc1ccccc1S(=O)(=O)N1CCCN(c2ccc3nnc(C4CCC4)n3n2)CC1,487.17691,[M+FA]-,20.0,test,COc1ccccc1S(=O)(=O)N1CCCN(c2ccc3nnc(C4CCC4)n3n2)CC1 +543334,COc1ccccc1S(=O)(=O)N1CCCN(c2ccc3nnc(C4CCC4)n3n2)CC1,487.17691,[M+FA]-,15.0,test,COc1ccccc1S(=O)(=O)N1CCCN(c2ccc3nnc(C4CCC4)n3n2)CC1 +543335,COc1ccccc1S(=O)(=O)N1CCCN(c2ccc3nnc(C4CCC4)n3n2)CC1,487.17691,[M+FA]-,20.0,test,COc1ccccc1S(=O)(=O)N1CCCN(c2ccc3nnc(C4CCC4)n3n2)CC1 +543336,COc1ccccc1S(=O)(=O)N1CCCN(c2ccc3nnc(C4CCC4)n3n2)CC1,487.17691,[M+FA]-,60.0,test,COc1ccccc1S(=O)(=O)N1CCCN(c2ccc3nnc(C4CCC4)n3n2)CC1 +543337,COc1ccccc1S(=O)(=O)N1CCCN(c2ccc3nnc(C4CCC4)n3n2)CC1,443.18599,[M+H]+,20.0,test,COc1ccccc1S(=O)(=O)N1CCCN(c2ccc3nnc(C4CCC4)n3n2)CC1 +543338,COc1ccccc1S(=O)(=O)N1CCCN(c2ccc3nnc(C4CCC4)n3n2)CC1,443.18599,[M+H]+,20.0,test,COc1ccccc1S(=O)(=O)N1CCCN(c2ccc3nnc(C4CCC4)n3n2)CC1 +543339,COc1ccccc1S(=O)(=O)N1CCCN(c2ccc3nnc(C4CCC4)n3n2)CC1,443.18599,[M+H]+,60.0,test,COc1ccccc1S(=O)(=O)N1CCCN(c2ccc3nnc(C4CCC4)n3n2)CC1 +543340,COc1ccccc1S(=O)(=O)N1CCCN(c2ccc3nnc(C4CCC4)n3n2)CC1,443.18599,[M+H]+,20.0,test,COc1ccccc1S(=O)(=O)N1CCCN(c2ccc3nnc(C4CCC4)n3n2)CC1 +543341,COc1ccccc1S(=O)(=O)N1CCCN(c2ccc3nnc(C4CCC4)n3n2)CC1,443.18599,[M+H]+,60.0,test,COc1ccccc1S(=O)(=O)N1CCCN(c2ccc3nnc(C4CCC4)n3n2)CC1 +543342,COc1ccccc1S(=O)(=O)N1CCCN(c2ccc3nnc(C4CCC4)n3n2)CC1,443.18599,[M+H]+,20.0,test,COc1ccccc1S(=O)(=O)N1CCCN(c2ccc3nnc(C4CCC4)n3n2)CC1 +543343,COc1cc(S(=O)(=O)N2CCN(c3cc(-n4ccnc4C)ncn3)CC2)c(C)cc1C,443.18599,[M+H]+,20.0,test,COc1cc(S(=O)(=O)N2CCN(c3cc(-n4ccnc4C)ncn3)CC2)c(C)cc1C +543344,COc1cc(S(=O)(=O)N2CCN(c3cc(-n4ccnc4C)ncn3)CC2)c(C)cc1C,443.18599,[M+H]+,20.0,test,COc1cc(S(=O)(=O)N2CCN(c3cc(-n4ccnc4C)ncn3)CC2)c(C)cc1C +543345,COc1cc(S(=O)(=O)N2CCN(c3cc(-n4ccnc4C)ncn3)CC2)c(C)cc1C,443.18599,[M+H]+,60.0,test,COc1cc(S(=O)(=O)N2CCN(c3cc(-n4ccnc4C)ncn3)CC2)c(C)cc1C +543346,COc1cc(S(=O)(=O)N2CCN(c3cc(-n4ccnc4C)ncn3)CC2)c(C)cc1C,443.18599,[M+H]+,20.0,test,COc1cc(S(=O)(=O)N2CCN(c3cc(-n4ccnc4C)ncn3)CC2)c(C)cc1C +543347,COc1cc(S(=O)(=O)N2CCN(c3cc(-n4ccnc4C)ncn3)CC2)c(C)cc1C,443.18599,[M+H]+,60.0,test,COc1cc(S(=O)(=O)N2CCN(c3cc(-n4ccnc4C)ncn3)CC2)c(C)cc1C +543348,COc1cc(S(=O)(=O)N2CCN(c3cc(-n4ccnc4C)ncn3)CC2)c(C)cc1C,443.18599,[M+H]+,20.0,test,COc1cc(S(=O)(=O)N2CCN(c3cc(-n4ccnc4C)ncn3)CC2)c(C)cc1C +543349,O=C(CCCCCCCCc1ccccc1)c1c(O)cc(O)cc1O,341.17583,[M-H]-,20.0,test,O=C(CCCCCCCCc1ccccc1)c1c(O)cc(O)cc1O +543350,O=C(CCCCCCCCc1ccccc1)c1c(O)cc(O)cc1O,341.17583,[M-H]-,20.0,test,O=C(CCCCCCCCc1ccccc1)c1c(O)cc(O)cc1O +543351,O=C(CCCCCCCCc1ccccc1)c1c(O)cc(O)cc1O,341.17583,[M-H]-,60.0,test,O=C(CCCCCCCCc1ccccc1)c1c(O)cc(O)cc1O +543352,O=C(CCCCCCCCc1ccccc1)c1c(O)cc(O)cc1O,341.17583,[M-H]-,20.0,test,O=C(CCCCCCCCc1ccccc1)c1c(O)cc(O)cc1O +543353,O=C(CCCCCCCCc1ccccc1)c1c(O)cc(O)cc1O,341.17583,[M-H]-,45.0,test,O=C(CCCCCCCCc1ccccc1)c1c(O)cc(O)cc1O +543354,O=C(CCCCCCCCc1ccccc1)c1c(O)cc(O)cc1O,341.17583,[M-H]-,60.0,test,O=C(CCCCCCCCc1ccccc1)c1c(O)cc(O)cc1O +543355,O=C(CCCCCCCCc1ccccc1)c1c(O)cc(O)cc1O,341.17583,[M-H]-,20.0,test,O=C(CCCCCCCCc1ccccc1)c1c(O)cc(O)cc1O +543356,O=C(CCCCCCCCc1ccccc1)c1c(O)cc(O)cc1O,341.17583,[M-H]-,45.0,test,O=C(CCCCCCCCc1ccccc1)c1c(O)cc(O)cc1O +543357,O=C(CCCCCCCCc1ccccc1)c1c(O)cc(O)cc1O,343.19038,[M+H]+,20.0,test,O=C(CCCCCCCCc1ccccc1)c1c(O)cc(O)cc1O +543358,O=C(CCCCCCCCc1ccccc1)c1c(O)cc(O)cc1O,343.19038,[M+H]+,20.0,test,O=C(CCCCCCCCc1ccccc1)c1c(O)cc(O)cc1O +543359,O=C(CCCCCCCCc1ccccc1)c1c(O)cc(O)cc1O,343.19038,[M+H]+,60.0,test,O=C(CCCCCCCCc1ccccc1)c1c(O)cc(O)cc1O +543360,O=C(CCCCCCCCc1ccccc1)c1c(O)cc(O)cc1O,343.19038,[M+H]+,30.0,test,O=C(CCCCCCCCc1ccccc1)c1c(O)cc(O)cc1O +543361,O=C(CCCCCCCCc1ccccc1)c1c(O)cc(O)cc1O,343.19038,[M+H]+,20.0,test,O=C(CCCCCCCCc1ccccc1)c1c(O)cc(O)cc1O +543362,C=CCc1cc(OC)c(OC(C)Cc2cc(OC)c(OC)cc2)cc1,360.21693,[M+NH4]+,20.0,test,C=CCc1ccc(OC(C)Cc2ccc(OC)c(OC)c2)c(OC)c1 +543363,C=CCc1cc(OC)c(OC(C)Cc2cc(OC)c(OC)cc2)cc1,360.21693,[M+NH4]+,20.0,test,C=CCc1ccc(OC(C)Cc2ccc(OC)c(OC)c2)c(OC)c1 +543364,C=CCc1cc(OC)c(OC(C)Cc2cc(OC)c(OC)cc2)cc1,360.21693,[M+NH4]+,60.0,test,C=CCc1ccc(OC(C)Cc2ccc(OC)c(OC)c2)c(OC)c1 +543365,C=CCc1cc(OC)c(OC(C)Cc2cc(OC)c(OC)cc2)cc1,360.21693,[M+NH4]+,15.0,test,C=CCc1ccc(OC(C)Cc2ccc(OC)c(OC)c2)c(OC)c1 +543366,C=CCc1cc(OC)c(OC(C)Cc2cc(OC)c(OC)cc2)cc1,360.21693,[M+NH4]+,20.0,test,C=CCc1ccc(OC(C)Cc2ccc(OC)c(OC)c2)c(OC)c1 +543367,O=C(CCCCCCCCc1ccc(O)cc1)c1c(O)cccc1O,341.17583,[M-H]-,20.0,test,O=C(CCCCCCCCc1ccc(O)cc1)c1c(O)cccc1O +543368,O=C(CCCCCCCCc1ccc(O)cc1)c1c(O)cccc1O,341.17583,[M-H]-,20.0,test,O=C(CCCCCCCCc1ccc(O)cc1)c1c(O)cccc1O +543369,O=C(CCCCCCCCc1ccc(O)cc1)c1c(O)cccc1O,341.17583,[M-H]-,45.0,test,O=C(CCCCCCCCc1ccc(O)cc1)c1c(O)cccc1O +543370,O=C(CCCCCCCCc1ccc(O)cc1)c1c(O)cccc1O,341.17583,[M-H]-,60.0,test,O=C(CCCCCCCCc1ccc(O)cc1)c1c(O)cccc1O +543371,O=C(CCCCCCCCc1ccc(O)cc1)c1c(O)cccc1O,341.17583,[M-H]-,20.0,test,O=C(CCCCCCCCc1ccc(O)cc1)c1c(O)cccc1O +543372,O=C(CCCCCCCCc1ccc(O)cc1)c1c(O)cccc1O,341.17583,[M-H]-,45.0,test,O=C(CCCCCCCCc1ccc(O)cc1)c1c(O)cccc1O +543373,O=C(CCCCCCCCc1ccc(O)cc1)c1c(O)cccc1O,341.17583,[M-H]-,60.0,test,O=C(CCCCCCCCc1ccc(O)cc1)c1c(O)cccc1O +543374,O=C(CCCCCCCCc1ccc(O)cc1)c1c(O)cccc1O,341.17583,[M-H]-,20.0,test,O=C(CCCCCCCCc1ccc(O)cc1)c1c(O)cccc1O +543375,COc1c(C(C)C)cc(O)c2c1CC[C@H]1C3=C(CC[C@]21C)C(=O)OC3,341.17583,[M-H]-,20.0,test,COc1c(C(C)C)cc(O)c2c1CC[C@H]1C3=C(CC[C@]21C)C(=O)OC3 +543376,COc1c(C(C)C)cc(O)c2c1CC[C@H]1C3=C(CC[C@]21C)C(=O)OC3,341.17583,[M-H]-,20.0,test,COc1c(C(C)C)cc(O)c2c1CC[C@H]1C3=C(CC[C@]21C)C(=O)OC3 +543377,COc1c(C(C)C)cc(O)c2c1CC[C@H]1C3=C(CC[C@]21C)C(=O)OC3,341.17583,[M-H]-,60.0,test,COc1c(C(C)C)cc(O)c2c1CC[C@H]1C3=C(CC[C@]21C)C(=O)OC3 +543378,COc1c(C(C)C)cc(O)c2c1CC[C@H]1C3=C(CC[C@]21C)C(=O)OC3,341.17583,[M-H]-,30.0,test,COc1c(C(C)C)cc(O)c2c1CC[C@H]1C3=C(CC[C@]21C)C(=O)OC3 +543379,COc1c(C(C)C)cc(O)c2c1CC[C@H]1C3=C(CC[C@]21C)C(=O)OC3,341.17583,[M-H]-,20.0,test,COc1c(C(C)C)cc(O)c2c1CC[C@H]1C3=C(CC[C@]21C)C(=O)OC3 +543380,COc1c(C(C)C)cc(O)c2c1CC[C@H]1C3=C(CC[C@]21C)C(=O)OC3,341.17583,[M-H]-,20.0,test,COc1c(C(C)C)cc(O)c2c1CC[C@H]1C3=C(CC[C@]21C)C(=O)OC3 +543381,COc1c(C(C)C)cc(O)c2c1CC[C@H]1C3=C(CC[C@]21C)C(=O)OC3,341.17583,[M-H]-,30.0,test,COc1c(C(C)C)cc(O)c2c1CC[C@H]1C3=C(CC[C@]21C)C(=O)OC3 +543382,COc1c(C(C)C)cc(O)c2c1CC[C@H]1C3=C(CC[C@]21C)C(=O)OC3,341.17583,[M-H]-,60.0,test,COc1c(C(C)C)cc(O)c2c1CC[C@H]1C3=C(CC[C@]21C)C(=O)OC3 +543383,COc1c(C(C)C)cc(O)c2c1CC[C@H]1C3=C(CC[C@]21C)C(=O)OC3,387.18131,[M+FA]-,20.0,test,COc1c(C(C)C)cc(O)c2c1CC[C@H]1C3=C(CC[C@]21C)C(=O)OC3 +543384,COc1c(C(C)C)cc(O)c2c1CC[C@H]1C3=C(CC[C@]21C)C(=O)OC3,387.18131,[M+FA]-,20.0,test,COc1c(C(C)C)cc(O)c2c1CC[C@H]1C3=C(CC[C@]21C)C(=O)OC3 +543385,COc1c(C(C)C)cc(O)c2c1CC[C@H]1C3=C(CC[C@]21C)C(=O)OC3,387.18131,[M+FA]-,60.0,test,COc1c(C(C)C)cc(O)c2c1CC[C@H]1C3=C(CC[C@]21C)C(=O)OC3 +543386,COc1c(C(C)C)cc(O)c2c1CC[C@H]1C3=C(CC[C@]21C)C(=O)OC3,387.18131,[M+FA]-,30.0,test,COc1c(C(C)C)cc(O)c2c1CC[C@H]1C3=C(CC[C@]21C)C(=O)OC3 +543387,COc1c(C(C)C)cc(O)c2c1CC[C@H]1C3=C(CC[C@]21C)C(=O)OC3,387.18131,[M+FA]-,20.0,test,COc1c(C(C)C)cc(O)c2c1CC[C@H]1C3=C(CC[C@]21C)C(=O)OC3 +543388,COc1c(C(C)C)cc(O)c2c1CC[C@H]1C3=C(CC[C@]21C)C(=O)OC3,343.19038,[M+H]+,20.0,test,COc1c(C(C)C)cc(O)c2c1CC[C@H]1C3=C(CC[C@]21C)C(=O)OC3 +543389,COc1c(C(C)C)cc(O)c2c1CC[C@H]1C3=C(CC[C@]21C)C(=O)OC3,343.19038,[M+H]+,20.0,test,COc1c(C(C)C)cc(O)c2c1CC[C@H]1C3=C(CC[C@]21C)C(=O)OC3 +543390,COc1c(C(C)C)cc(O)c2c1CC[C@H]1C3=C(CC[C@]21C)C(=O)OC3,343.19038,[M+H]+,45.0,test,COc1c(C(C)C)cc(O)c2c1CC[C@H]1C3=C(CC[C@]21C)C(=O)OC3 +543391,COc1c(C(C)C)cc(O)c2c1CC[C@H]1C3=C(CC[C@]21C)C(=O)OC3,343.19038,[M+H]+,60.0,test,COc1c(C(C)C)cc(O)c2c1CC[C@H]1C3=C(CC[C@]21C)C(=O)OC3 +543392,COc1c(C(C)C)cc(O)c2c1CC[C@H]1C3=C(CC[C@]21C)C(=O)OC3,343.19038,[M+H]+,20.0,test,COc1c(C(C)C)cc(O)c2c1CC[C@H]1C3=C(CC[C@]21C)C(=O)OC3 +543393,COc1c(C(C)C)cc(O)c2c1CC[C@H]1C3=C(CC[C@]21C)C(=O)OC3,343.19038,[M+H]+,20.0,test,COc1c(C(C)C)cc(O)c2c1CC[C@H]1C3=C(CC[C@]21C)C(=O)OC3 +543394,COc1c(C(C)C)cc(O)c2c1CC[C@H]1C3=C(CC[C@]21C)C(=O)OC3,343.19038,[M+H]+,45.0,test,COc1c(C(C)C)cc(O)c2c1CC[C@H]1C3=C(CC[C@]21C)C(=O)OC3 +543395,COc1c(C(C)C)cc(O)c2c1CC[C@H]1C3=C(CC[C@]21C)C(=O)OC3,343.19038,[M+H]+,60.0,test,COc1c(C(C)C)cc(O)c2c1CC[C@H]1C3=C(CC[C@]21C)C(=O)OC3 +543396,C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO,393.14742,[M+Cl]-,20.0,test,C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO +543397,C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO,393.14742,[M+Cl]-,20.0,test,C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO +543398,C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO,393.14742,[M+Cl]-,30.0,test,C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO +543399,C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO,393.14742,[M+Cl]-,20.0,test,C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO +543400,C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO,403.17623,[M+FA]-,20.0,test,C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO +543401,C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO,403.17623,[M+FA]-,20.0,test,C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO +543402,C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO,403.17623,[M+FA]-,60.0,test,C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO +543403,C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO,403.17623,[M+FA]-,15.0,test,C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO +543404,C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO,403.17623,[M+FA]-,20.0,test,C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO +543405,C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO,359.1853,[M+H]+,20.0,test,C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO +543406,C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO,359.1853,[M+H]+,20.0,test,C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO +543407,C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO,359.1853,[M+H]+,60.0,test,C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO +543408,C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO,359.1853,[M+H]+,15.0,test,C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO +543409,C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO,359.1853,[M+H]+,20.0,test,C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO +543410,C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO,393.14742,[M+Cl]-,20.0,test,C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO +543411,C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO,393.14742,[M+Cl]-,20.0,test,C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO +543412,C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO,393.14742,[M+Cl]-,60.0,test,C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO +543413,C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO,393.14742,[M+Cl]-,30.0,test,C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO +543414,C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO,393.14742,[M+Cl]-,20.0,test,C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO +543415,C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO,403.17623,[M+FA]-,20.0,test,C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO +543416,C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO,403.17623,[M+FA]-,20.0,test,C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO +543417,C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO,403.17623,[M+FA]-,60.0,test,C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO +543418,C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO,403.17623,[M+FA]-,15.0,test,C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO +543419,C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO,403.17623,[M+FA]-,20.0,test,C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO +543420,C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO,403.17623,[M+FA]-,60.0,test,C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO +543421,C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO,403.17623,[M+FA]-,15.0,test,C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO +543422,C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO,403.17623,[M+FA]-,20.0,test,C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO +543423,C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO,341.17474,[M+H-H2O]+,20.0,test,C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO +543424,C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO,341.17474,[M+H-H2O]+,60.0,test,C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO +543425,C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO,341.17474,[M+H-H2O]+,30.0,test,C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO +543426,C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO,341.17474,[M+H-H2O]+,20.0,test,C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO +543427,C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO,359.1853,[M+H]+,20.0,test,C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO +543428,C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO,359.1853,[M+H]+,20.0,test,C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO +543429,C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO,359.1853,[M+H]+,60.0,test,C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO +543430,C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO,359.1853,[M+H]+,15.0,test,C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO +543431,C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO,359.1853,[M+H]+,20.0,test,C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO +543432,C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO,359.1853,[M+H]+,60.0,test,C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO +543433,C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO,359.1853,[M+H]+,15.0,test,C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO +543434,C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO,359.1853,[M+H]+,20.0,test,C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO +543435,CC(=O)OCC12COC(c3cc4c(cc3)OCO4)C(C(C)=CC1C)C2C,323.16418,[M+H-2H2O]+,20.0,test,CC(=O)OCC12COC(c3ccc4c(c3)OCO4)C(C(C)=CC1C)C2C +543436,CC(=O)OCC12COC(c3cc4c(cc3)OCO4)C(C(C)=CC1C)C2C,323.16418,[M+H-2H2O]+,20.0,test,CC(=O)OCC12COC(c3ccc4c(c3)OCO4)C(C(C)=CC1C)C2C +543437,CC(=O)OCC12COC(c3cc4c(cc3)OCO4)C(C(C)=CC1C)C2C,323.16418,[M+H-2H2O]+,60.0,test,CC(=O)OCC12COC(c3ccc4c(c3)OCO4)C(C(C)=CC1C)C2C +543438,CC(=O)OCC12COC(c3cc4c(cc3)OCO4)C(C(C)=CC1C)C2C,323.16418,[M+H-2H2O]+,30.0,test,CC(=O)OCC12COC(c3ccc4c(c3)OCO4)C(C(C)=CC1C)C2C +543439,CC(=O)OCC12COC(c3cc4c(cc3)OCO4)C(C(C)=CC1C)C2C,323.16418,[M+H-2H2O]+,20.0,test,CC(=O)OCC12COC(c3ccc4c(c3)OCO4)C(C(C)=CC1C)C2C +543440,COc1c2cc(CCCCC(O)CCc3cc-2c(O)cc3)c(O)c1OC,357.17075,[M-H]-,20.0,test,COc1c2cc(c(O)c1OC)CCCCC(O)CCc1ccc(O)c-2c1 +543441,COc1c2cc(CCCCC(O)CCc3cc-2c(O)cc3)c(O)c1OC,357.17075,[M-H]-,20.0,test,COc1c2cc(c(O)c1OC)CCCCC(O)CCc1ccc(O)c-2c1 +543442,COc1c2cc(CCCCC(O)CCc3cc-2c(O)cc3)c(O)c1OC,357.17075,[M-H]-,60.0,test,COc1c2cc(c(O)c1OC)CCCCC(O)CCc1ccc(O)c-2c1 +543443,COc1c2cc(CCCCC(O)CCc3cc-2c(O)cc3)c(O)c1OC,357.17075,[M-H]-,30.0,test,COc1c2cc(c(O)c1OC)CCCCC(O)CCc1ccc(O)c-2c1 +543444,COc1c2cc(CCCCC(O)CCc3cc-2c(O)cc3)c(O)c1OC,357.17075,[M-H]-,20.0,test,COc1c2cc(c(O)c1OC)CCCCC(O)CCc1ccc(O)c-2c1 +543445,COc1c(OC)c(O)c2cc1CCCCC(O)CCc1cc-2c(O)cc1,357.17075,[M-H]-,20.0,test,COc1c2cc(c(O)c1OC)-c1cc(ccc1O)CCC(O)CCCC2 +543446,COc1c(OC)c(O)c2cc1CCCCC(O)CCc1cc-2c(O)cc1,357.17075,[M-H]-,20.0,test,COc1c2cc(c(O)c1OC)-c1cc(ccc1O)CCC(O)CCCC2 +543447,COc1c(OC)c(O)c2cc1CCCCC(O)CCc1cc-2c(O)cc1,357.17075,[M-H]-,60.0,test,COc1c2cc(c(O)c1OC)-c1cc(ccc1O)CCC(O)CCCC2 +543448,COc1c(OC)c(O)c2cc1CCCCC(O)CCc1cc-2c(O)cc1,357.17075,[M-H]-,20.0,test,COc1c2cc(c(O)c1OC)-c1cc(ccc1O)CCC(O)CCCC2 +543449,COc1c(OC)c(O)c2cc1CCCCC(O)CCc1cc-2c(O)cc1,357.17075,[M-H]-,45.0,test,COc1c2cc(c(O)c1OC)-c1cc(ccc1O)CCC(O)CCCC2 +543450,COc1c(O)ccc(C2OC(c3cc(OC)c(OC)cc3)C(C)C2C)c1,341.17474,[M+H-H2O]+,20.0,test,COc1cc(C2OC(c3ccc(OC)c(OC)c3)C(C)C2C)ccc1O +543451,COc1c(O)ccc(C2OC(c3cc(OC)c(OC)cc3)C(C)C2C)c1,341.17474,[M+H-H2O]+,20.0,test,COc1cc(C2OC(c3ccc(OC)c(OC)c3)C(C)C2C)ccc1O +543452,COc1c(O)ccc(C2OC(c3cc(OC)c(OC)cc3)C(C)C2C)c1,341.17474,[M+H-H2O]+,60.0,test,COc1cc(C2OC(c3ccc(OC)c(OC)c3)C(C)C2C)ccc1O +543453,COc1c(O)ccc(C2OC(c3cc(OC)c(OC)cc3)C(C)C2C)c1,341.17474,[M+H-H2O]+,30.0,test,COc1cc(C2OC(c3ccc(OC)c(OC)c3)C(C)C2C)ccc1O +543454,COc1c(O)ccc(C2OC(c3cc(OC)c(OC)cc3)C(C)C2C)c1,341.17474,[M+H-H2O]+,20.0,test,COc1cc(C2OC(c3ccc(OC)c(OC)c3)C(C)C2C)ccc1O +543455,O=C(CCCCCCCCc1ccc(O)c(O)c1)c1c(O)cccc1O,357.17075,[M-H]-,20.0,test,O=C(CCCCCCCCc1ccc(O)c(O)c1)c1c(O)cccc1O +543456,O=C(CCCCCCCCc1ccc(O)c(O)c1)c1c(O)cccc1O,357.17075,[M-H]-,20.0,test,O=C(CCCCCCCCc1ccc(O)c(O)c1)c1c(O)cccc1O +543457,O=C(CCCCCCCCc1ccc(O)c(O)c1)c1c(O)cccc1O,357.17075,[M-H]-,45.0,test,O=C(CCCCCCCCc1ccc(O)c(O)c1)c1c(O)cccc1O +543458,O=C(CCCCCCCCc1ccc(O)c(O)c1)c1c(O)cccc1O,357.17075,[M-H]-,60.0,test,O=C(CCCCCCCCc1ccc(O)c(O)c1)c1c(O)cccc1O +543459,O=C(CCCCCCCCc1ccc(O)c(O)c1)c1c(O)cccc1O,357.17075,[M-H]-,20.0,test,O=C(CCCCCCCCc1ccc(O)c(O)c1)c1c(O)cccc1O +543460,O=C(CCCCCCCCc1ccc(O)c(O)c1)c1c(O)cccc1O,357.17075,[M-H]-,45.0,test,O=C(CCCCCCCCc1ccc(O)c(O)c1)c1c(O)cccc1O +543461,O=C(CCCCCCCCc1ccc(O)c(O)c1)c1c(O)cccc1O,357.17075,[M-H]-,60.0,test,O=C(CCCCCCCCc1ccc(O)c(O)c1)c1c(O)cccc1O +543462,O=C(CCCCCCCCc1ccc(O)c(O)c1)c1c(O)cccc1O,357.17075,[M-H]-,20.0,test,O=C(CCCCCCCCc1ccc(O)c(O)c1)c1c(O)cccc1O +543463,Cc1nn(-c2ccc(F)cc2)c(NC(=O)CNC2CCCC23CCOCC3)c1,385.20453,[M-H]-,20.0,test,Cc1cc(NC(=O)CNC2CCCC23CCOCC3)n(-c2ccc(F)cc2)n1 +543464,Cc1nn(-c2ccc(F)cc2)c(NC(=O)CNC2CCCC23CCOCC3)c1,385.20453,[M-H]-,20.0,test,Cc1cc(NC(=O)CNC2CCCC23CCOCC3)n(-c2ccc(F)cc2)n1 +543465,Cc1nn(-c2ccc(F)cc2)c(NC(=O)CNC2CCCC23CCOCC3)c1,385.20453,[M-H]-,60.0,test,Cc1cc(NC(=O)CNC2CCCC23CCOCC3)n(-c2ccc(F)cc2)n1 +543466,Cc1nn(-c2ccc(F)cc2)c(NC(=O)CNC2CCCC23CCOCC3)c1,385.20453,[M-H]-,20.0,test,Cc1cc(NC(=O)CNC2CCCC23CCOCC3)n(-c2ccc(F)cc2)n1 +543467,Cc1nn(-c2ccc(F)cc2)c(NC(=O)CNC2CCCC23CCOCC3)c1,385.20453,[M-H]-,60.0,test,Cc1cc(NC(=O)CNC2CCCC23CCOCC3)n(-c2ccc(F)cc2)n1 +543468,Cc1nn(-c2ccc(F)cc2)c(NC(=O)CNC2CCCC23CCOCC3)c1,385.20453,[M-H]-,20.0,test,Cc1cc(NC(=O)CNC2CCCC23CCOCC3)n(-c2ccc(F)cc2)n1 +543469,N#Cc1cc(F)c(N2CCC(C3(NC(=O)CCC4CCCO4)CC3)CC2)nc1,431.21001,[M+FA]-,20.0,test,N#Cc1cnc(N2CCC(C3(NC(=O)CCC4CCCO4)CC3)CC2)c(F)c1 +543470,N#Cc1cc(F)c(N2CCC(C3(NC(=O)CCC4CCCO4)CC3)CC2)nc1,431.21001,[M+FA]-,20.0,test,N#Cc1cnc(N2CCC(C3(NC(=O)CCC4CCCO4)CC3)CC2)c(F)c1 +543471,N#Cc1cc(F)c(N2CCC(C3(NC(=O)CCC4CCCO4)CC3)CC2)nc1,431.21001,[M+FA]-,60.0,test,N#Cc1cnc(N2CCC(C3(NC(=O)CCC4CCCO4)CC3)CC2)c(F)c1 +543472,N#Cc1cc(F)c(N2CCC(C3(NC(=O)CCC4CCCO4)CC3)CC2)nc1,431.21001,[M+FA]-,15.0,test,N#Cc1cnc(N2CCC(C3(NC(=O)CCC4CCCO4)CC3)CC2)c(F)c1 +543473,N#Cc1cc(F)c(N2CCC(C3(NC(=O)CCC4CCCO4)CC3)CC2)nc1,431.21001,[M+FA]-,20.0,test,N#Cc1cnc(N2CCC(C3(NC(=O)CCC4CCCO4)CC3)CC2)c(F)c1 +543474,Cc1nn(-c2ccc(F)cc2)c(NC(=O)CNC2CCCC23CCOCC3)c1,387.21908,[M+H]+,20.0,test,Cc1cc(NC(=O)CNC2CCCC23CCOCC3)n(-c2ccc(F)cc2)n1 +543475,Cc1nn(-c2ccc(F)cc2)c(NC(=O)CNC2CCCC23CCOCC3)c1,387.21908,[M+H]+,20.0,test,Cc1cc(NC(=O)CNC2CCCC23CCOCC3)n(-c2ccc(F)cc2)n1 +543476,Cc1nn(-c2ccc(F)cc2)c(NC(=O)CNC2CCCC23CCOCC3)c1,387.21908,[M+H]+,60.0,test,Cc1cc(NC(=O)CNC2CCCC23CCOCC3)n(-c2ccc(F)cc2)n1 +543477,Cc1nn(-c2ccc(F)cc2)c(NC(=O)CNC2CCCC23CCOCC3)c1,387.21908,[M+H]+,30.0,test,Cc1cc(NC(=O)CNC2CCCC23CCOCC3)n(-c2ccc(F)cc2)n1 +543478,Cc1nn(-c2ccc(F)cc2)c(NC(=O)CNC2CCCC23CCOCC3)c1,387.21908,[M+H]+,20.0,test,Cc1cc(NC(=O)CNC2CCCC23CCOCC3)n(-c2ccc(F)cc2)n1 +543479,Cc1nn(-c2ccc(F)cc2)c(NC(=O)CNC2CCCC23CCOCC3)c1,387.21908,[M+H]+,60.0,test,Cc1cc(NC(=O)CNC2CCCC23CCOCC3)n(-c2ccc(F)cc2)n1 +543480,Cc1nn(-c2ccc(F)cc2)c(NC(=O)CNC2CCCC23CCOCC3)c1,387.21908,[M+H]+,30.0,test,Cc1cc(NC(=O)CNC2CCCC23CCOCC3)n(-c2ccc(F)cc2)n1 +543481,Cc1nn(-c2ccc(F)cc2)c(NC(=O)CNC2CCCC23CCOCC3)c1,387.21908,[M+H]+,20.0,test,Cc1cc(NC(=O)CNC2CCCC23CCOCC3)n(-c2ccc(F)cc2)n1 +543482,N#Cc1cc(F)c(N2CCC(C3(NC(=O)CCC4CCCO4)CC3)CC2)nc1,387.21908,[M+H]+,20.0,test,N#Cc1cnc(N2CCC(C3(NC(=O)CCC4CCCO4)CC3)CC2)c(F)c1 +543483,N#Cc1cc(F)c(N2CCC(C3(NC(=O)CCC4CCCO4)CC3)CC2)nc1,387.21908,[M+H]+,20.0,test,N#Cc1cnc(N2CCC(C3(NC(=O)CCC4CCCO4)CC3)CC2)c(F)c1 +543484,N#Cc1cc(F)c(N2CCC(C3(NC(=O)CCC4CCCO4)CC3)CC2)nc1,387.21908,[M+H]+,60.0,test,N#Cc1cnc(N2CCC(C3(NC(=O)CCC4CCCO4)CC3)CC2)c(F)c1 +543485,N#Cc1cc(F)c(N2CCC(C3(NC(=O)CCC4CCCO4)CC3)CC2)nc1,387.21908,[M+H]+,30.0,test,N#Cc1cnc(N2CCC(C3(NC(=O)CCC4CCCO4)CC3)CC2)c(F)c1 +543486,N#Cc1cc(F)c(N2CCC(C3(NC(=O)CCC4CCCO4)CC3)CC2)nc1,387.21908,[M+H]+,20.0,test,N#Cc1cnc(N2CCC(C3(NC(=O)CCC4CCCO4)CC3)CC2)c(F)c1 +543487,N#Cc1cc(F)c(N2CCC(C3(NC(=O)CCC4CCCO4)CC3)CC2)nc1,387.21908,[M+H]+,60.0,test,N#Cc1cnc(N2CCC(C3(NC(=O)CCC4CCCO4)CC3)CC2)c(F)c1 +543488,N#Cc1cc(F)c(N2CCC(C3(NC(=O)CCC4CCCO4)CC3)CC2)nc1,387.21908,[M+H]+,30.0,test,N#Cc1cnc(N2CCC(C3(NC(=O)CCC4CCCO4)CC3)CC2)c(F)c1 +543489,N#Cc1cc(F)c(N2CCC(C3(NC(=O)CCC4CCCO4)CC3)CC2)nc1,387.21908,[M+H]+,20.0,test,N#Cc1cnc(N2CCC(C3(NC(=O)CCC4CCCO4)CC3)CC2)c(F)c1 +543490,O=C(NC1CCCCC1)C1CCN(Cc2noc(-c3ccc(F)cc3)n2)CC1,387.21908,[M+H]+,20.0,test,O=C(NC1CCCCC1)C1CCN(Cc2noc(-c3ccc(F)cc3)n2)CC1 +543491,O=C(NC1CCCCC1)C1CCN(Cc2noc(-c3ccc(F)cc3)n2)CC1,387.21908,[M+H]+,20.0,test,O=C(NC1CCCCC1)C1CCN(Cc2noc(-c3ccc(F)cc3)n2)CC1 +543492,O=C(NC1CCCCC1)C1CCN(Cc2noc(-c3ccc(F)cc3)n2)CC1,387.21908,[M+H]+,60.0,test,O=C(NC1CCCCC1)C1CCN(Cc2noc(-c3ccc(F)cc3)n2)CC1 +543493,O=C(NC1CCCCC1)C1CCN(Cc2noc(-c3ccc(F)cc3)n2)CC1,387.21908,[M+H]+,30.0,test,O=C(NC1CCCCC1)C1CCN(Cc2noc(-c3ccc(F)cc3)n2)CC1 +543494,O=C(NC1CCCCC1)C1CCN(Cc2noc(-c3ccc(F)cc3)n2)CC1,387.21908,[M+H]+,20.0,test,O=C(NC1CCCCC1)C1CCN(Cc2noc(-c3ccc(F)cc3)n2)CC1 +543495,O=C(NC1CCCCC1)C1CCN(Cc2noc(-c3ccc(F)cc3)n2)CC1,387.21908,[M+H]+,60.0,test,O=C(NC1CCCCC1)C1CCN(Cc2noc(-c3ccc(F)cc3)n2)CC1 +543496,O=C(NC1CCCCC1)C1CCN(Cc2noc(-c3ccc(F)cc3)n2)CC1,387.21908,[M+H]+,30.0,test,O=C(NC1CCCCC1)C1CCN(Cc2noc(-c3ccc(F)cc3)n2)CC1 +543497,O=C(NC1CCCCC1)C1CCN(Cc2noc(-c3ccc(F)cc3)n2)CC1,387.21908,[M+H]+,20.0,test,O=C(NC1CCCCC1)C1CCN(Cc2noc(-c3ccc(F)cc3)n2)CC1 +543498,COC(=O)[C@H](Cc1ccc(-c2cn(C)c(C(C)=O)n2)cc1)NC(=O)OC(C)(C)C,402.20235,[M+H]+,20.0,test,COC(=O)[C@H](Cc1ccc(-c2cn(C)c(C(C)=O)n2)cc1)NC(=O)OC(C)(C)C +543499,COC(=O)[C@H](Cc1ccc(-c2cn(C)c(C(C)=O)n2)cc1)NC(=O)OC(C)(C)C,402.20235,[M+H]+,20.0,test,COC(=O)[C@H](Cc1ccc(-c2cn(C)c(C(C)=O)n2)cc1)NC(=O)OC(C)(C)C +543500,COC(=O)[C@H](Cc1ccc(-c2cn(C)c(C(C)=O)n2)cc1)NC(=O)OC(C)(C)C,402.20235,[M+H]+,60.0,test,COC(=O)[C@H](Cc1ccc(-c2cn(C)c(C(C)=O)n2)cc1)NC(=O)OC(C)(C)C +543501,COC(=O)[C@H](Cc1ccc(-c2cn(C)c(C(C)=O)n2)cc1)NC(=O)OC(C)(C)C,402.20235,[M+H]+,15.0,test,COC(=O)[C@H](Cc1ccc(-c2cn(C)c(C(C)=O)n2)cc1)NC(=O)OC(C)(C)C +543502,COC(=O)[C@H](Cc1ccc(-c2cn(C)c(C(C)=O)n2)cc1)NC(=O)OC(C)(C)C,402.20235,[M+H]+,20.0,test,COC(=O)[C@H](Cc1ccc(-c2cn(C)c(C(C)=O)n2)cc1)NC(=O)OC(C)(C)C +543503,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCCC(C(=O)NCc3ccco3)C2)c1C,400.18779,[M-H]-,20.0,test,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCCC(C(=O)NCc3ccco3)C2)c1C +543504,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCCC(C(=O)NCc3ccco3)C2)c1C,400.18779,[M-H]-,20.0,test,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCCC(C(=O)NCc3ccco3)C2)c1C +543505,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCCC(C(=O)NCc3ccco3)C2)c1C,400.18779,[M-H]-,45.0,test,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCCC(C(=O)NCc3ccco3)C2)c1C +543506,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCCC(C(=O)NCc3ccco3)C2)c1C,400.18779,[M-H]-,60.0,test,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCCC(C(=O)NCc3ccco3)C2)c1C +543507,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCCC(C(=O)NCc3ccco3)C2)c1C,400.18779,[M-H]-,20.0,test,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCCC(C(=O)NCc3ccco3)C2)c1C +543508,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCCC(C(=O)NCc3ccco3)C2)c1C,400.18779,[M-H]-,45.0,test,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCCC(C(=O)NCc3ccco3)C2)c1C +543509,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCCC(C(=O)NCc3ccco3)C2)c1C,400.18779,[M-H]-,60.0,test,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCCC(C(=O)NCc3ccco3)C2)c1C +543510,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCCC(C(=O)NCc3ccco3)C2)c1C,400.18779,[M-H]-,20.0,test,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCCC(C(=O)NCc3ccco3)C2)c1C +543511,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCCC(C(=O)NCc3ccco3)C2)c1C,436.16447,[M+Cl]-,20.0,test,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCCC(C(=O)NCc3ccco3)C2)c1C +543512,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCCC(C(=O)NCc3ccco3)C2)c1C,436.16447,[M+Cl]-,20.0,test,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCCC(C(=O)NCc3ccco3)C2)c1C +543513,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCCC(C(=O)NCc3ccco3)C2)c1C,436.16447,[M+Cl]-,60.0,test,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCCC(C(=O)NCc3ccco3)C2)c1C +543514,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCCC(C(=O)NCc3ccco3)C2)c1C,436.16447,[M+Cl]-,15.0,test,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCCC(C(=O)NCc3ccco3)C2)c1C +543515,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCCC(C(=O)NCc3ccco3)C2)c1C,436.16447,[M+Cl]-,20.0,test,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCCC(C(=O)NCc3ccco3)C2)c1C +543516,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCCC(C(=O)NCc3ccco3)C2)c1C,446.19327,[M+FA]-,20.0,test,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCCC(C(=O)NCc3ccco3)C2)c1C +543517,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCCC(C(=O)NCc3ccco3)C2)c1C,446.19327,[M+FA]-,20.0,test,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCCC(C(=O)NCc3ccco3)C2)c1C +543518,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCCC(C(=O)NCc3ccco3)C2)c1C,446.19327,[M+FA]-,60.0,test,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCCC(C(=O)NCc3ccco3)C2)c1C +543519,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCCC(C(=O)NCc3ccco3)C2)c1C,446.19327,[M+FA]-,30.0,test,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCCC(C(=O)NCc3ccco3)C2)c1C +543520,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCCC(C(=O)NCc3ccco3)C2)c1C,446.19327,[M+FA]-,20.0,test,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCCC(C(=O)NCc3ccco3)C2)c1C +543521,COC(=O)[C@@H](Cc1ccc(-c2cn(C)c(C(C)=O)n2)cc1)NC(=O)OC(C)(C)C,402.20235,[M+H]+,20.0,test,COC(=O)[C@@H](Cc1ccc(-c2cn(C)c(C(C)=O)n2)cc1)NC(=O)OC(C)(C)C +543522,COC(=O)[C@@H](Cc1ccc(-c2cn(C)c(C(C)=O)n2)cc1)NC(=O)OC(C)(C)C,402.20235,[M+H]+,20.0,test,COC(=O)[C@@H](Cc1ccc(-c2cn(C)c(C(C)=O)n2)cc1)NC(=O)OC(C)(C)C +543523,COC(=O)[C@@H](Cc1ccc(-c2cn(C)c(C(C)=O)n2)cc1)NC(=O)OC(C)(C)C,402.20235,[M+H]+,60.0,test,COC(=O)[C@@H](Cc1ccc(-c2cn(C)c(C(C)=O)n2)cc1)NC(=O)OC(C)(C)C +543524,COC(=O)[C@@H](Cc1ccc(-c2cn(C)c(C(C)=O)n2)cc1)NC(=O)OC(C)(C)C,402.20235,[M+H]+,15.0,test,COC(=O)[C@@H](Cc1ccc(-c2cn(C)c(C(C)=O)n2)cc1)NC(=O)OC(C)(C)C +543525,COC(=O)[C@@H](Cc1ccc(-c2cn(C)c(C(C)=O)n2)cc1)NC(=O)OC(C)(C)C,402.20235,[M+H]+,20.0,test,COC(=O)[C@@H](Cc1ccc(-c2cn(C)c(C(C)=O)n2)cc1)NC(=O)OC(C)(C)C +543526,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCCC(C(=O)NCc3ccco3)C2)c1C,402.20235,[M+H]+,20.0,test,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCCC(C(=O)NCc3ccco3)C2)c1C +543527,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCCC(C(=O)NCc3ccco3)C2)c1C,402.20235,[M+H]+,20.0,test,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCCC(C(=O)NCc3ccco3)C2)c1C +543528,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCCC(C(=O)NCc3ccco3)C2)c1C,402.20235,[M+H]+,30.0,test,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCCC(C(=O)NCc3ccco3)C2)c1C +543529,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCCC(C(=O)NCc3ccco3)C2)c1C,402.20235,[M+H]+,60.0,test,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCCC(C(=O)NCc3ccco3)C2)c1C +543530,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCCC(C(=O)NCc3ccco3)C2)c1C,402.20235,[M+H]+,15.0,test,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCCC(C(=O)NCc3ccco3)C2)c1C +543531,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCCC(C(=O)NCc3ccco3)C2)c1C,402.20235,[M+H]+,20.0,test,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCCC(C(=O)NCc3ccco3)C2)c1C +543532,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCCC(C(=O)NCc3ccco3)C2)c1C,402.20235,[M+H]+,60.0,test,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCCC(C(=O)NCc3ccco3)C2)c1C +543533,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCCC(C(=O)NCc3ccco3)C2)c1C,402.20235,[M+H]+,20.0,test,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCCC(C(=O)NCc3ccco3)C2)c1C +543534,COC(=O)[C@H](Cc1ccc(-c2cn(C)c(C(C)=O)n2)cc1)NC(=O)OC(C)(C)C,402.20235,[M+H]+,20.0,test,COC(=O)[C@H](Cc1ccc(-c2cn(C)c(C(C)=O)n2)cc1)NC(=O)OC(C)(C)C +543535,COC(=O)[C@H](Cc1ccc(-c2cn(C)c(C(C)=O)n2)cc1)NC(=O)OC(C)(C)C,402.20235,[M+H]+,20.0,test,COC(=O)[C@H](Cc1ccc(-c2cn(C)c(C(C)=O)n2)cc1)NC(=O)OC(C)(C)C +543536,COC(=O)[C@H](Cc1ccc(-c2cn(C)c(C(C)=O)n2)cc1)NC(=O)OC(C)(C)C,402.20235,[M+H]+,60.0,test,COC(=O)[C@H](Cc1ccc(-c2cn(C)c(C(C)=O)n2)cc1)NC(=O)OC(C)(C)C +543537,COC(=O)[C@H](Cc1ccc(-c2cn(C)c(C(C)=O)n2)cc1)NC(=O)OC(C)(C)C,402.20235,[M+H]+,15.0,test,COC(=O)[C@H](Cc1ccc(-c2cn(C)c(C(C)=O)n2)cc1)NC(=O)OC(C)(C)C +543538,COC(=O)[C@H](Cc1ccc(-c2cn(C)c(C(C)=O)n2)cc1)NC(=O)OC(C)(C)C,402.20235,[M+H]+,20.0,test,COC(=O)[C@H](Cc1ccc(-c2cn(C)c(C(C)=O)n2)cc1)NC(=O)OC(C)(C)C +543539,COC(=O)[C@H](Cc1ccc(-c2cn(C)c(C(C)=O)n2)cc1)NC(=O)OC(C)(C)C,402.20235,[M+H]+,60.0,test,COC(=O)[C@H](Cc1ccc(-c2cn(C)c(C(C)=O)n2)cc1)NC(=O)OC(C)(C)C +543540,COC(=O)[C@H](Cc1ccc(-c2cn(C)c(C(C)=O)n2)cc1)NC(=O)OC(C)(C)C,402.20235,[M+H]+,20.0,test,COC(=O)[C@H](Cc1ccc(-c2cn(C)c(C(C)=O)n2)cc1)NC(=O)OC(C)(C)C +543541,Cc1nnc2CN(C(=O)C3Cc4ccccc4CN3C(=O)CC(C)C)CCn12,426.21468,[M+FA]-,20.0,test,Cc1nnc2n1CCN(C(=O)C1Cc3ccccc3CN1C(=O)CC(C)C)C2 +543542,Cc1nnc2CN(C(=O)C3Cc4ccccc4CN3C(=O)CC(C)C)CCn12,426.21468,[M+FA]-,60.0,test,Cc1nnc2n1CCN(C(=O)C1Cc3ccccc3CN1C(=O)CC(C)C)C2 +543543,Cc1nnc2CN(C(=O)C3Cc4ccccc4CN3C(=O)CC(C)C)CCn12,426.21468,[M+FA]-,20.0,test,Cc1nnc2n1CCN(C(=O)C1Cc3ccccc3CN1C(=O)CC(C)C)C2 +543544,CC1(C)CN(C(=O)Cc2ccc(-n3cnnn3)cc2)C[C@]2(C[C@@H]3CC[C@H]2C3)O1,380.2092,[M-H]-,20.0,test,CC1(C)CN(C(=O)Cc2ccc(-n3cnnn3)cc2)C[C@]2(C[C@@H]3CC[C@H]2C3)O1 +543545,CC1(C)CN(C(=O)Cc2ccc(-n3cnnn3)cc2)C[C@]2(C[C@@H]3CC[C@H]2C3)O1,380.2092,[M-H]-,20.0,test,CC1(C)CN(C(=O)Cc2ccc(-n3cnnn3)cc2)C[C@]2(C[C@@H]3CC[C@H]2C3)O1 +543546,CC1(C)CN(C(=O)Cc2ccc(-n3cnnn3)cc2)C[C@]2(C[C@@H]3CC[C@H]2C3)O1,380.2092,[M-H]-,60.0,test,CC1(C)CN(C(=O)Cc2ccc(-n3cnnn3)cc2)C[C@]2(C[C@@H]3CC[C@H]2C3)O1 +543547,CC1(C)CN(C(=O)Cc2ccc(-n3cnnn3)cc2)C[C@]2(C[C@@H]3CC[C@H]2C3)O1,380.2092,[M-H]-,30.0,test,CC1(C)CN(C(=O)Cc2ccc(-n3cnnn3)cc2)C[C@]2(C[C@@H]3CC[C@H]2C3)O1 +543548,CC1(C)CN(C(=O)Cc2ccc(-n3cnnn3)cc2)C[C@]2(C[C@@H]3CC[C@H]2C3)O1,380.2092,[M-H]-,20.0,test,CC1(C)CN(C(=O)Cc2ccc(-n3cnnn3)cc2)C[C@]2(C[C@@H]3CC[C@H]2C3)O1 +543549,CC1(C)CN(C(=O)Cc2ccc(-n3cnnn3)cc2)C[C@]2(C[C@@H]3CC[C@H]2C3)O1,426.21468,[M+FA]-,20.0,test,CC1(C)CN(C(=O)Cc2ccc(-n3cnnn3)cc2)C[C@]2(C[C@@H]3CC[C@H]2C3)O1 +543550,CC1(C)CN(C(=O)Cc2ccc(-n3cnnn3)cc2)C[C@]2(C[C@@H]3CC[C@H]2C3)O1,426.21468,[M+FA]-,20.0,test,CC1(C)CN(C(=O)Cc2ccc(-n3cnnn3)cc2)C[C@]2(C[C@@H]3CC[C@H]2C3)O1 +543551,CC1(C)CN(C(=O)Cc2ccc(-n3cnnn3)cc2)C[C@]2(C[C@@H]3CC[C@H]2C3)O1,426.21468,[M+FA]-,60.0,test,CC1(C)CN(C(=O)Cc2ccc(-n3cnnn3)cc2)C[C@]2(C[C@@H]3CC[C@H]2C3)O1 +543552,CC1(C)CN(C(=O)Cc2ccc(-n3cnnn3)cc2)C[C@]2(C[C@@H]3CC[C@H]2C3)O1,426.21468,[M+FA]-,15.0,test,CC1(C)CN(C(=O)Cc2ccc(-n3cnnn3)cc2)C[C@]2(C[C@@H]3CC[C@H]2C3)O1 +543553,CC1(C)CN(C(=O)Cc2ccc(-n3cnnn3)cc2)C[C@]2(C[C@@H]3CC[C@H]2C3)O1,426.21468,[M+FA]-,20.0,test,CC1(C)CN(C(=O)Cc2ccc(-n3cnnn3)cc2)C[C@]2(C[C@@H]3CC[C@H]2C3)O1 +543554,CN1CCN(c2ncc(CNC(=O)NC3c4ccccc4CC3O)cc2)CC1,426.21468,[M+FA]-,20.0,test,CN1CCN(c2ccc(CNC(=O)NC3c4ccccc4CC3O)cn2)CC1 +543555,CN1CCN(c2ncc(CNC(=O)NC3c4ccccc4CC3O)cc2)CC1,426.21468,[M+FA]-,20.0,test,CN1CCN(c2ccc(CNC(=O)NC3c4ccccc4CC3O)cn2)CC1 +543556,CN1CCN(c2ncc(CNC(=O)NC3c4ccccc4CC3O)cc2)CC1,426.21468,[M+FA]-,60.0,test,CN1CCN(c2ccc(CNC(=O)NC3c4ccccc4CC3O)cn2)CC1 +543557,CN1CCN(c2ncc(CNC(=O)NC3c4ccccc4CC3O)cc2)CC1,426.21468,[M+FA]-,15.0,test,CN1CCN(c2ccc(CNC(=O)NC3c4ccccc4CC3O)cn2)CC1 +543558,CN1CCN(c2ncc(CNC(=O)NC3c4ccccc4CC3O)cc2)CC1,426.21468,[M+FA]-,20.0,test,CN1CCN(c2ccc(CNC(=O)NC3c4ccccc4CC3O)cn2)CC1 +543559,Cc1nnc2CN(C(=O)C3Cc4ccccc4CN3C(=O)CC(C)C)CCn12,382.22375,[M+H]+,20.0,test,Cc1nnc2n1CCN(C(=O)C1Cc3ccccc3CN1C(=O)CC(C)C)C2 +543560,Cc1nnc2CN(C(=O)C3Cc4ccccc4CN3C(=O)CC(C)C)CCn12,382.22375,[M+H]+,20.0,test,Cc1nnc2n1CCN(C(=O)C1Cc3ccccc3CN1C(=O)CC(C)C)C2 +543561,Cc1nnc2CN(C(=O)C3Cc4ccccc4CN3C(=O)CC(C)C)CCn12,382.22375,[M+H]+,60.0,test,Cc1nnc2n1CCN(C(=O)C1Cc3ccccc3CN1C(=O)CC(C)C)C2 +543562,Cc1nnc2CN(C(=O)C3Cc4ccccc4CN3C(=O)CC(C)C)CCn12,382.22375,[M+H]+,30.0,test,Cc1nnc2n1CCN(C(=O)C1Cc3ccccc3CN1C(=O)CC(C)C)C2 +543563,Cc1nnc2CN(C(=O)C3Cc4ccccc4CN3C(=O)CC(C)C)CCn12,382.22375,[M+H]+,20.0,test,Cc1nnc2n1CCN(C(=O)C1Cc3ccccc3CN1C(=O)CC(C)C)C2 +543564,Cc1nnc2CN(C(=O)C3Cc4ccccc4CN3C(=O)CC(C)C)CCn12,382.22375,[M+H]+,60.0,test,Cc1nnc2n1CCN(C(=O)C1Cc3ccccc3CN1C(=O)CC(C)C)C2 +543565,Cc1nnc2CN(C(=O)C3Cc4ccccc4CN3C(=O)CC(C)C)CCn12,382.22375,[M+H]+,30.0,test,Cc1nnc2n1CCN(C(=O)C1Cc3ccccc3CN1C(=O)CC(C)C)C2 +543566,Cc1nnc2CN(C(=O)C3Cc4ccccc4CN3C(=O)CC(C)C)CCn12,382.22375,[M+H]+,20.0,test,Cc1nnc2n1CCN(C(=O)C1Cc3ccccc3CN1C(=O)CC(C)C)C2 +543567,CC1(C)CN(C(=O)Cc2ccc(-n3cnnn3)cc2)C[C@]2(C[C@@H]3CC[C@H]2C3)O1,382.22375,[M+H]+,20.0,test,CC1(C)CN(C(=O)Cc2ccc(-n3cnnn3)cc2)C[C@]2(C[C@@H]3CC[C@H]2C3)O1 +543568,CC1(C)CN(C(=O)Cc2ccc(-n3cnnn3)cc2)C[C@]2(C[C@@H]3CC[C@H]2C3)O1,382.22375,[M+H]+,20.0,test,CC1(C)CN(C(=O)Cc2ccc(-n3cnnn3)cc2)C[C@]2(C[C@@H]3CC[C@H]2C3)O1 +543569,CC1(C)CN(C(=O)Cc2ccc(-n3cnnn3)cc2)C[C@]2(C[C@@H]3CC[C@H]2C3)O1,382.22375,[M+H]+,60.0,test,CC1(C)CN(C(=O)Cc2ccc(-n3cnnn3)cc2)C[C@]2(C[C@@H]3CC[C@H]2C3)O1 +543570,CC1(C)CN(C(=O)Cc2ccc(-n3cnnn3)cc2)C[C@]2(C[C@@H]3CC[C@H]2C3)O1,382.22375,[M+H]+,15.0,test,CC1(C)CN(C(=O)Cc2ccc(-n3cnnn3)cc2)C[C@]2(C[C@@H]3CC[C@H]2C3)O1 +543571,CC1(C)CN(C(=O)Cc2ccc(-n3cnnn3)cc2)C[C@]2(C[C@@H]3CC[C@H]2C3)O1,382.22375,[M+H]+,20.0,test,CC1(C)CN(C(=O)Cc2ccc(-n3cnnn3)cc2)C[C@]2(C[C@@H]3CC[C@H]2C3)O1 +543572,CN1CCN(c2ncc(CNC(=O)NC3c4ccccc4CC3O)cc2)CC1,382.22375,[M+H]+,20.0,test,CN1CCN(c2ccc(CNC(=O)NC3c4ccccc4CC3O)cn2)CC1 +543573,CN1CCN(c2ncc(CNC(=O)NC3c4ccccc4CC3O)cc2)CC1,382.22375,[M+H]+,20.0,test,CN1CCN(c2ccc(CNC(=O)NC3c4ccccc4CC3O)cn2)CC1 +543574,CN1CCN(c2ncc(CNC(=O)NC3c4ccccc4CC3O)cc2)CC1,382.22375,[M+H]+,60.0,test,CN1CCN(c2ccc(CNC(=O)NC3c4ccccc4CC3O)cn2)CC1 +543575,CN1CCN(c2ncc(CNC(=O)NC3c4ccccc4CC3O)cc2)CC1,382.22375,[M+H]+,30.0,test,CN1CCN(c2ccc(CNC(=O)NC3c4ccccc4CC3O)cn2)CC1 +543576,CN1CCN(c2ncc(CNC(=O)NC3c4ccccc4CC3O)cc2)CC1,382.22375,[M+H]+,20.0,test,CN1CCN(c2ccc(CNC(=O)NC3c4ccccc4CC3O)cn2)CC1 +543577,CN1CCN(c2ncc(CNC(=O)NC3c4ccccc4CC3O)cc2)CC1,382.22375,[M+H]+,60.0,test,CN1CCN(c2ccc(CNC(=O)NC3c4ccccc4CC3O)cn2)CC1 +543578,CN1CCN(c2ncc(CNC(=O)NC3c4ccccc4CC3O)cc2)CC1,382.22375,[M+H]+,30.0,test,CN1CCN(c2ccc(CNC(=O)NC3c4ccccc4CC3O)cn2)CC1 +543579,CN1CCN(c2ncc(CNC(=O)NC3c4ccccc4CC3O)cc2)CC1,382.22375,[M+H]+,20.0,test,CN1CCN(c2ccc(CNC(=O)NC3c4ccccc4CC3O)cn2)CC1 +543580,CCCOc1cn(-c2ccccc2)nc1C(=O)Nc1cc(C)nn1C(C)(C)C,382.22375,[M+H]+,20.0,test,CCCOc1cn(-c2ccccc2)nc1C(=O)Nc1cc(C)nn1C(C)(C)C +543581,CCCOc1cn(-c2ccccc2)nc1C(=O)Nc1cc(C)nn1C(C)(C)C,382.22375,[M+H]+,20.0,test,CCCOc1cn(-c2ccccc2)nc1C(=O)Nc1cc(C)nn1C(C)(C)C +543582,CCCOc1cn(-c2ccccc2)nc1C(=O)Nc1cc(C)nn1C(C)(C)C,382.22375,[M+H]+,60.0,test,CCCOc1cn(-c2ccccc2)nc1C(=O)Nc1cc(C)nn1C(C)(C)C +543583,CCCOc1cn(-c2ccccc2)nc1C(=O)Nc1cc(C)nn1C(C)(C)C,382.22375,[M+H]+,15.0,test,CCCOc1cn(-c2ccccc2)nc1C(=O)Nc1cc(C)nn1C(C)(C)C +543584,CCCOc1cn(-c2ccccc2)nc1C(=O)Nc1cc(C)nn1C(C)(C)C,382.22375,[M+H]+,20.0,test,CCCOc1cn(-c2ccccc2)nc1C(=O)Nc1cc(C)nn1C(C)(C)C +543585,CCCOc1cn(-c2ccccc2)nc1C(=O)Nc1cc(C)nn1C(C)(C)C,382.22375,[M+H]+,60.0,test,CCCOc1cn(-c2ccccc2)nc1C(=O)Nc1cc(C)nn1C(C)(C)C +543586,CCCOc1cn(-c2ccccc2)nc1C(=O)Nc1cc(C)nn1C(C)(C)C,382.22375,[M+H]+,15.0,test,CCCOc1cn(-c2ccccc2)nc1C(=O)Nc1cc(C)nn1C(C)(C)C +543587,CCCOc1cn(-c2ccccc2)nc1C(=O)Nc1cc(C)nn1C(C)(C)C,382.22375,[M+H]+,20.0,test,CCCOc1cn(-c2ccccc2)nc1C(=O)Nc1cc(C)nn1C(C)(C)C +543588,O=C(NC1CCCCC1)c1cn(CC2CC(=O)N(Cc3ccccc3)C2)nn1,426.21468,[M+FA]-,20.0,test,O=C(NC1CCCCC1)c1cn(CC2CC(=O)N(Cc3ccccc3)C2)nn1 +543589,O=C(NC1CCCCC1)c1cn(CC2CC(=O)N(Cc3ccccc3)C2)nn1,426.21468,[M+FA]-,20.0,test,O=C(NC1CCCCC1)c1cn(CC2CC(=O)N(Cc3ccccc3)C2)nn1 +543590,O=C(NC1CCCCC1)c1cn(CC2CC(=O)N(Cc3ccccc3)C2)nn1,426.21468,[M+FA]-,60.0,test,O=C(NC1CCCCC1)c1cn(CC2CC(=O)N(Cc3ccccc3)C2)nn1 +543591,O=C(NC1CCCCC1)c1cn(CC2CC(=O)N(Cc3ccccc3)C2)nn1,426.21468,[M+FA]-,15.0,test,O=C(NC1CCCCC1)c1cn(CC2CC(=O)N(Cc3ccccc3)C2)nn1 +543592,O=C(NC1CCCCC1)c1cn(CC2CC(=O)N(Cc3ccccc3)C2)nn1,426.21468,[M+FA]-,20.0,test,O=C(NC1CCCCC1)c1cn(CC2CC(=O)N(Cc3ccccc3)C2)nn1 +543593,O=C(NC1CCCCC1)c1cn(CC2CC(=O)N(Cc3ccccc3)C2)nn1,382.22375,[M+H]+,20.0,test,O=C(NC1CCCCC1)c1cn(CC2CC(=O)N(Cc3ccccc3)C2)nn1 +543594,O=C(NC1CCCCC1)c1cn(CC2CC(=O)N(Cc3ccccc3)C2)nn1,382.22375,[M+H]+,20.0,test,O=C(NC1CCCCC1)c1cn(CC2CC(=O)N(Cc3ccccc3)C2)nn1 +543595,O=C(NC1CCCCC1)c1cn(CC2CC(=O)N(Cc3ccccc3)C2)nn1,382.22375,[M+H]+,60.0,test,O=C(NC1CCCCC1)c1cn(CC2CC(=O)N(Cc3ccccc3)C2)nn1 +543596,O=C(NC1CCCCC1)c1cn(CC2CC(=O)N(Cc3ccccc3)C2)nn1,382.22375,[M+H]+,30.0,test,O=C(NC1CCCCC1)c1cn(CC2CC(=O)N(Cc3ccccc3)C2)nn1 +543597,O=C(NC1CCCCC1)c1cn(CC2CC(=O)N(Cc3ccccc3)C2)nn1,382.22375,[M+H]+,20.0,test,O=C(NC1CCCCC1)c1cn(CC2CC(=O)N(Cc3ccccc3)C2)nn1 +543598,COc1cc2c(cc1)c(=O)n(CC1CCN(CCn3cc(C)cn3)CC1)cn2,382.22375,[M+H]+,20.0,test,COc1ccc2c(=O)n(CC3CCN(CCn4cc(C)cn4)CC3)cnc2c1 +543599,COc1cc2c(cc1)c(=O)n(CC1CCN(CCn3cc(C)cn3)CC1)cn2,382.22375,[M+H]+,20.0,test,COc1ccc2c(=O)n(CC3CCN(CCn4cc(C)cn4)CC3)cnc2c1 +543600,COc1cc2c(cc1)c(=O)n(CC1CCN(CCn3cc(C)cn3)CC1)cn2,382.22375,[M+H]+,60.0,test,COc1ccc2c(=O)n(CC3CCN(CCn4cc(C)cn4)CC3)cnc2c1 +543601,COc1cc2c(cc1)c(=O)n(CC1CCN(CCn3cc(C)cn3)CC1)cn2,382.22375,[M+H]+,30.0,test,COc1ccc2c(=O)n(CC3CCN(CCn4cc(C)cn4)CC3)cnc2c1 +543602,COc1cc2c(cc1)c(=O)n(CC1CCN(CCn3cc(C)cn3)CC1)cn2,382.22375,[M+H]+,20.0,test,COc1ccc2c(=O)n(CC3CCN(CCn4cc(C)cn4)CC3)cnc2c1 +543603,CC(CNC(=O)N1CCC(NC(=O)C2CC2)CC1)c1nc(-c2ccccc2)no1,442.20959,[M+FA]-,20.0,test,CC(CNC(=O)N1CCC(NC(=O)C2CC2)CC1)c1nc(-c2ccccc2)no1 +543604,CC(CNC(=O)N1CCC(NC(=O)C2CC2)CC1)c1nc(-c2ccccc2)no1,442.20959,[M+FA]-,20.0,test,CC(CNC(=O)N1CCC(NC(=O)C2CC2)CC1)c1nc(-c2ccccc2)no1 +543605,CC(CNC(=O)N1CCC(NC(=O)C2CC2)CC1)c1nc(-c2ccccc2)no1,442.20959,[M+FA]-,60.0,test,CC(CNC(=O)N1CCC(NC(=O)C2CC2)CC1)c1nc(-c2ccccc2)no1 +543606,CC(CNC(=O)N1CCC(NC(=O)C2CC2)CC1)c1nc(-c2ccccc2)no1,442.20959,[M+FA]-,15.0,test,CC(CNC(=O)N1CCC(NC(=O)C2CC2)CC1)c1nc(-c2ccccc2)no1 +543607,CC(CNC(=O)N1CCC(NC(=O)C2CC2)CC1)c1nc(-c2ccccc2)no1,442.20959,[M+FA]-,20.0,test,CC(CNC(=O)N1CCC(NC(=O)C2CC2)CC1)c1nc(-c2ccccc2)no1 +543608,CC(CNC(=O)N1CCC(NC(=O)C2CC2)CC1)c1nc(-c2ccccc2)no1,442.20959,[M+FA]-,60.0,test,CC(CNC(=O)N1CCC(NC(=O)C2CC2)CC1)c1nc(-c2ccccc2)no1 +543609,CC(CNC(=O)N1CCC(NC(=O)C2CC2)CC1)c1nc(-c2ccccc2)no1,442.20959,[M+FA]-,15.0,test,CC(CNC(=O)N1CCC(NC(=O)C2CC2)CC1)c1nc(-c2ccccc2)no1 +543610,CC(CNC(=O)N1CCC(NC(=O)C2CC2)CC1)c1nc(-c2ccccc2)no1,442.20959,[M+FA]-,20.0,test,CC(CNC(=O)N1CCC(NC(=O)C2CC2)CC1)c1nc(-c2ccccc2)no1 +543611,O=C(Nc1cn(CC2CCCO2)nc1)NC(CN1CCCC1=O)c1ccccc1,442.20959,[M+FA]-,20.0,test,O=C(Nc1cnn(CC2CCCO2)c1)NC(CN1CCCC1=O)c1ccccc1 +543612,O=C(Nc1cn(CC2CCCO2)nc1)NC(CN1CCCC1=O)c1ccccc1,442.20959,[M+FA]-,20.0,test,O=C(Nc1cnn(CC2CCCO2)c1)NC(CN1CCCC1=O)c1ccccc1 +543613,O=C(Nc1cn(CC2CCCO2)nc1)NC(CN1CCCC1=O)c1ccccc1,442.20959,[M+FA]-,60.0,test,O=C(Nc1cnn(CC2CCCO2)c1)NC(CN1CCCC1=O)c1ccccc1 +543614,O=C(Nc1cn(CC2CCCO2)nc1)NC(CN1CCCC1=O)c1ccccc1,442.20959,[M+FA]-,15.0,test,O=C(Nc1cnn(CC2CCCO2)c1)NC(CN1CCCC1=O)c1ccccc1 +543615,O=C(Nc1cn(CC2CCCO2)nc1)NC(CN1CCCC1=O)c1ccccc1,442.20959,[M+FA]-,20.0,test,O=C(Nc1cnn(CC2CCCO2)c1)NC(CN1CCCC1=O)c1ccccc1 +543616,O=C(Nc1cn(CC2CCCO2)nc1)NC(CN1CCCC1=O)c1ccccc1,442.20959,[M+FA]-,60.0,test,O=C(Nc1cnn(CC2CCCO2)c1)NC(CN1CCCC1=O)c1ccccc1 +543617,O=C(Nc1cn(CC2CCCO2)nc1)NC(CN1CCCC1=O)c1ccccc1,442.20959,[M+FA]-,15.0,test,O=C(Nc1cnn(CC2CCCO2)c1)NC(CN1CCCC1=O)c1ccccc1 +543618,O=C(Nc1cn(CC2CCCO2)nc1)NC(CN1CCCC1=O)c1ccccc1,442.20959,[M+FA]-,20.0,test,O=C(Nc1cnn(CC2CCCO2)c1)NC(CN1CCCC1=O)c1ccccc1 +543619,CC1CN(c2ncc(NC(=O)c3cnc(N4CCOCC4)cc3)cc2)CC(C)O1,396.20411,[M-H]-,20.0,test,CC1CN(c2ccc(NC(=O)c3ccc(N4CCOCC4)nc3)cn2)CC(C)O1 +543620,CC1CN(c2ncc(NC(=O)c3cnc(N4CCOCC4)cc3)cc2)CC(C)O1,396.20411,[M-H]-,20.0,test,CC1CN(c2ccc(NC(=O)c3ccc(N4CCOCC4)nc3)cn2)CC(C)O1 +543621,CC1CN(c2ncc(NC(=O)c3cnc(N4CCOCC4)cc3)cc2)CC(C)O1,396.20411,[M-H]-,60.0,test,CC1CN(c2ccc(NC(=O)c3ccc(N4CCOCC4)nc3)cn2)CC(C)O1 +543622,CC1CN(c2ncc(NC(=O)c3cnc(N4CCOCC4)cc3)cc2)CC(C)O1,396.20411,[M-H]-,20.0,test,CC1CN(c2ccc(NC(=O)c3ccc(N4CCOCC4)nc3)cn2)CC(C)O1 +543623,CC1CN(c2ncc(NC(=O)c3cnc(N4CCOCC4)cc3)cc2)CC(C)O1,396.20411,[M-H]-,60.0,test,CC1CN(c2ccc(NC(=O)c3ccc(N4CCOCC4)nc3)cn2)CC(C)O1 +543624,CC1CN(c2ncc(NC(=O)c3cnc(N4CCOCC4)cc3)cc2)CC(C)O1,442.20959,[M+FA]-,20.0,test,CC1CN(c2ccc(NC(=O)c3ccc(N4CCOCC4)nc3)cn2)CC(C)O1 +543625,CC1CN(c2ncc(NC(=O)c3cnc(N4CCOCC4)cc3)cc2)CC(C)O1,442.20959,[M+FA]-,20.0,test,CC1CN(c2ccc(NC(=O)c3ccc(N4CCOCC4)nc3)cn2)CC(C)O1 +543626,CC1CN(c2ncc(NC(=O)c3cnc(N4CCOCC4)cc3)cc2)CC(C)O1,442.20959,[M+FA]-,60.0,test,CC1CN(c2ccc(NC(=O)c3ccc(N4CCOCC4)nc3)cn2)CC(C)O1 +543627,CC1CN(c2ncc(NC(=O)c3cnc(N4CCOCC4)cc3)cc2)CC(C)O1,442.20959,[M+FA]-,20.0,test,CC1CN(c2ccc(NC(=O)c3ccc(N4CCOCC4)nc3)cn2)CC(C)O1 +543628,CC(CNC(=O)N1CCC(NC(=O)C2CC2)CC1)c1nc(-c2ccccc2)no1,398.21867,[M+H]+,30.0,test,CC(CNC(=O)N1CCC(NC(=O)C2CC2)CC1)c1nc(-c2ccccc2)no1 +543629,CC(CNC(=O)N1CCC(NC(=O)C2CC2)CC1)c1nc(-c2ccccc2)no1,398.21867,[M+H]+,30.0,test,CC(CNC(=O)N1CCC(NC(=O)C2CC2)CC1)c1nc(-c2ccccc2)no1 +543630,CC(CNC(=O)N1CCC(NC(=O)C2CC2)CC1)c1nc(-c2ccccc2)no1,398.21867,[M+H]+,20.0,test,CC(CNC(=O)N1CCC(NC(=O)C2CC2)CC1)c1nc(-c2ccccc2)no1 +543631,CC(CNC(=O)N1CCC(NC(=O)C2CC2)CC1)c1nc(-c2ccccc2)no1,398.21867,[M+H]+,60.0,test,CC(CNC(=O)N1CCC(NC(=O)C2CC2)CC1)c1nc(-c2ccccc2)no1 +543632,CC(CNC(=O)N1CCC(NC(=O)C2CC2)CC1)c1nc(-c2ccccc2)no1,398.21867,[M+H]+,30.0,test,CC(CNC(=O)N1CCC(NC(=O)C2CC2)CC1)c1nc(-c2ccccc2)no1 +543633,CC(CNC(=O)N1CCC(NC(=O)C2CC2)CC1)c1nc(-c2ccccc2)no1,398.21867,[M+H]+,20.0,test,CC(CNC(=O)N1CCC(NC(=O)C2CC2)CC1)c1nc(-c2ccccc2)no1 +543634,CC(CNC(=O)N1CCC(NC(=O)C2CC2)CC1)c1nc(-c2ccccc2)no1,398.21867,[M+H]+,60.0,test,CC(CNC(=O)N1CCC(NC(=O)C2CC2)CC1)c1nc(-c2ccccc2)no1 +543635,CC(CNC(=O)N1CCC(NC(=O)C2CC2)CC1)c1nc(-c2ccccc2)no1,398.21867,[M+H]+,30.0,test,CC(CNC(=O)N1CCC(NC(=O)C2CC2)CC1)c1nc(-c2ccccc2)no1 +543636,CC1CN(c2ncc(NC(=O)c3cnc(N4CCOCC4)cc3)cc2)CC(C)O1,398.21867,[M+H]+,20.0,test,CC1CN(c2ccc(NC(=O)c3ccc(N4CCOCC4)nc3)cn2)CC(C)O1 +543637,CC1CN(c2ncc(NC(=O)c3cnc(N4CCOCC4)cc3)cc2)CC(C)O1,398.21867,[M+H]+,20.0,test,CC1CN(c2ccc(NC(=O)c3ccc(N4CCOCC4)nc3)cn2)CC(C)O1 +543638,CC1CN(c2ncc(NC(=O)c3cnc(N4CCOCC4)cc3)cc2)CC(C)O1,398.21867,[M+H]+,60.0,test,CC1CN(c2ccc(NC(=O)c3ccc(N4CCOCC4)nc3)cn2)CC(C)O1 +543639,CC1CN(c2ncc(NC(=O)c3cnc(N4CCOCC4)cc3)cc2)CC(C)O1,398.21867,[M+H]+,15.0,test,CC1CN(c2ccc(NC(=O)c3ccc(N4CCOCC4)nc3)cn2)CC(C)O1 +543640,CC1CN(c2ncc(NC(=O)c3cnc(N4CCOCC4)cc3)cc2)CC(C)O1,398.21867,[M+H]+,20.0,test,CC1CN(c2ccc(NC(=O)c3ccc(N4CCOCC4)nc3)cn2)CC(C)O1 +543641,CC1CN(c2ncc(NC(=O)c3cnc(N4CCOCC4)cc3)cc2)CC(C)O1,398.21867,[M+H]+,45.0,test,CC1CN(c2ccc(NC(=O)c3ccc(N4CCOCC4)nc3)cn2)CC(C)O1 +543642,CC1CN(c2ncc(NC(=O)c3cnc(N4CCOCC4)cc3)cc2)CC(C)O1,398.21867,[M+H]+,60.0,test,CC1CN(c2ccc(NC(=O)c3ccc(N4CCOCC4)nc3)cn2)CC(C)O1 +543643,CC1CN(c2ncc(NC(=O)c3cnc(N4CCOCC4)cc3)cc2)CC(C)O1,398.21867,[M+H]+,20.0,test,CC1CN(c2ccc(NC(=O)c3ccc(N4CCOCC4)nc3)cn2)CC(C)O1 +543644,O=C(Nc1cn(CC2CCCO2)nc1)NC(CN1CCCC1=O)c1ccccc1,398.21867,[M+H]+,20.0,test,O=C(Nc1cnn(CC2CCCO2)c1)NC(CN1CCCC1=O)c1ccccc1 +543645,O=C(Nc1cn(CC2CCCO2)nc1)NC(CN1CCCC1=O)c1ccccc1,398.21867,[M+H]+,20.0,test,O=C(Nc1cnn(CC2CCCO2)c1)NC(CN1CCCC1=O)c1ccccc1 +543646,O=C(Nc1cn(CC2CCCO2)nc1)NC(CN1CCCC1=O)c1ccccc1,398.21867,[M+H]+,15.0,test,O=C(Nc1cnn(CC2CCCO2)c1)NC(CN1CCCC1=O)c1ccccc1 +543647,O=C(Nc1cn(CC2CCCO2)nc1)NC(CN1CCCC1=O)c1ccccc1,398.21867,[M+H]+,60.0,test,O=C(Nc1cnn(CC2CCCO2)c1)NC(CN1CCCC1=O)c1ccccc1 +543648,O=C(Nc1cn(CC2CCCO2)nc1)NC(CN1CCCC1=O)c1ccccc1,398.21867,[M+H]+,30.0,test,O=C(Nc1cnn(CC2CCCO2)c1)NC(CN1CCCC1=O)c1ccccc1 +543649,O=C(Nc1cn(CC2CCCO2)nc1)NC(CN1CCCC1=O)c1ccccc1,398.21867,[M+H]+,20.0,test,O=C(Nc1cnn(CC2CCCO2)c1)NC(CN1CCCC1=O)c1ccccc1 +543650,O=C(Nc1cn(CC2CCCO2)nc1)NC(CN1CCCC1=O)c1ccccc1,398.21867,[M+H]+,60.0,test,O=C(Nc1cnn(CC2CCCO2)c1)NC(CN1CCCC1=O)c1ccccc1 +543651,O=C(Nc1cn(CC2CCCO2)nc1)NC(CN1CCCC1=O)c1ccccc1,398.21867,[M+H]+,20.0,test,O=C(Nc1cnn(CC2CCCO2)c1)NC(CN1CCCC1=O)c1ccccc1 +543652,COC1CCC(N2C(=O)CNc3ncc(-c4cnc(C(C)(C)O)cc4)nc32)CC1,398.21867,[M+H]+,30.0,test,COC1CCC(N2C(=O)CNc3ncc(-c4ccc(C(C)(C)O)nc4)nc32)CC1 +543653,COC1CCC(N2C(=O)CNc3ncc(-c4cnc(C(C)(C)O)cc4)nc32)CC1,398.21867,[M+H]+,30.0,test,COC1CCC(N2C(=O)CNc3ncc(-c4ccc(C(C)(C)O)nc4)nc32)CC1 +543654,COC1CCC(N2C(=O)CNc3ncc(-c4cnc(C(C)(C)O)cc4)nc32)CC1,398.21867,[M+H]+,20.0,test,COC1CCC(N2C(=O)CNc3ncc(-c4ccc(C(C)(C)O)nc4)nc32)CC1 +543655,COC1CCC(N2C(=O)CNc3ncc(-c4cnc(C(C)(C)O)cc4)nc32)CC1,398.21867,[M+H]+,60.0,test,COC1CCC(N2C(=O)CNc3ncc(-c4ccc(C(C)(C)O)nc4)nc32)CC1 +543656,COC1CCC(N2C(=O)CNc3ncc(-c4cnc(C(C)(C)O)cc4)nc32)CC1,398.21867,[M+H]+,30.0,test,COC1CCC(N2C(=O)CNc3ncc(-c4ccc(C(C)(C)O)nc4)nc32)CC1 +543657,COC1CCC(N2C(=O)CNc3ncc(-c4cnc(C(C)(C)O)cc4)nc32)CC1,398.21867,[M+H]+,20.0,test,COC1CCC(N2C(=O)CNc3ncc(-c4ccc(C(C)(C)O)nc4)nc32)CC1 +543658,COC1CCC(N2C(=O)CNc3ncc(-c4cnc(C(C)(C)O)cc4)nc32)CC1,398.21867,[M+H]+,20.0,test,COC1CCC(N2C(=O)CNc3ncc(-c4ccc(C(C)(C)O)nc4)nc32)CC1 +543659,COC1CCC(N2C(=O)CNc3ncc(-c4cnc(C(C)(C)O)cc4)nc32)CC1,398.21867,[M+H]+,60.0,test,COC1CCC(N2C(=O)CNc3ncc(-c4ccc(C(C)(C)O)nc4)nc32)CC1 +543660,COC1CCC(N2C(=O)CNc3ncc(-c4cnc(C(C)(C)O)cc4)nc32)CC1,398.21867,[M+H]+,30.0,test,COC1CCC(N2C(=O)CNc3ncc(-c4ccc(C(C)(C)O)nc4)nc32)CC1 +543661,COC1CCC(N2C(=O)CNc3ncc(-c4cnc(C(C)(C)O)cc4)nc32)CC1,398.21867,[M+H]+,20.0,test,COC1CCC(N2C(=O)CNc3ncc(-c4ccc(C(C)(C)O)nc4)nc32)CC1 +543662,COC1CCC(N2C(=O)CNc3ncc(-c4cnc(C(C)(C)O)cc4)nc32)CC1,398.21867,[M+H]+,30.0,test,COC1CCC(N2C(=O)CNc3ncc(-c4ccc(C(C)(C)O)nc4)nc32)CC1 +543663,COC1CCC(N2C(=O)CNc3ncc(-c4cnc(C(C)(C)O)cc4)nc32)CC1,398.21867,[M+H]+,30.0,test,COC1CCC(N2C(=O)CNc3ncc(-c4ccc(C(C)(C)O)nc4)nc32)CC1 +543664,COC1CCC(N2C(=O)CNc3ncc(-c4cnc(C(C)(C)O)cc4)nc32)CC1,398.21867,[M+H]+,20.0,test,COC1CCC(N2C(=O)CNc3ncc(-c4ccc(C(C)(C)O)nc4)nc32)CC1 +543665,COC1CCC(N2C(=O)CNc3ncc(-c4cnc(C(C)(C)O)cc4)nc32)CC1,398.21867,[M+H]+,60.0,test,COC1CCC(N2C(=O)CNc3ncc(-c4ccc(C(C)(C)O)nc4)nc32)CC1 +543666,COC1CCC(N2C(=O)CNc3ncc(-c4cnc(C(C)(C)O)cc4)nc32)CC1,398.21867,[M+H]+,30.0,test,COC1CCC(N2C(=O)CNc3ncc(-c4ccc(C(C)(C)O)nc4)nc32)CC1 +543667,COc1ccccc1NC(=O)Cn1nc(C(C)C)c2c(c1=O)n(C(C)(C)C)nc2,398.21867,[M+H]+,20.0,test,COc1ccccc1NC(=O)Cn1nc(C(C)C)c2cnn(C(C)(C)C)c2c1=O +543668,COc1ccccc1NC(=O)Cn1nc(C(C)C)c2c(c1=O)n(C(C)(C)C)nc2,398.21867,[M+H]+,20.0,test,COc1ccccc1NC(=O)Cn1nc(C(C)C)c2cnn(C(C)(C)C)c2c1=O +543669,COc1ccccc1NC(=O)Cn1nc(C(C)C)c2c(c1=O)n(C(C)(C)C)nc2,398.21867,[M+H]+,60.0,test,COc1ccccc1NC(=O)Cn1nc(C(C)C)c2cnn(C(C)(C)C)c2c1=O +543670,COc1ccccc1NC(=O)Cn1nc(C(C)C)c2c(c1=O)n(C(C)(C)C)nc2,398.21867,[M+H]+,15.0,test,COc1ccccc1NC(=O)Cn1nc(C(C)C)c2cnn(C(C)(C)C)c2c1=O +543671,COc1ccccc1NC(=O)Cn1nc(C(C)C)c2c(c1=O)n(C(C)(C)C)nc2,398.21867,[M+H]+,20.0,test,COc1ccccc1NC(=O)Cn1nc(C(C)C)c2cnn(C(C)(C)C)c2c1=O +543672,COc1ccccc1NC(=O)Cn1nc(C(C)C)c2c(c1=O)n(C(C)(C)C)nc2,398.21867,[M+H]+,60.0,test,COc1ccccc1NC(=O)Cn1nc(C(C)C)c2cnn(C(C)(C)C)c2c1=O +543673,COc1ccccc1NC(=O)Cn1nc(C(C)C)c2c(c1=O)n(C(C)(C)C)nc2,398.21867,[M+H]+,15.0,test,COc1ccccc1NC(=O)Cn1nc(C(C)C)c2cnn(C(C)(C)C)c2c1=O +543674,COc1ccccc1NC(=O)Cn1nc(C(C)C)c2c(c1=O)n(C(C)(C)C)nc2,398.21867,[M+H]+,20.0,test,COc1ccccc1NC(=O)Cn1nc(C(C)C)c2cnn(C(C)(C)C)c2c1=O +543675,COc1ccc(CNC(=O)N2CCN(C(=O)c3cc4n(n3)CCCC4)CC2)cc1,442.20959,[M+FA]-,15.0,test,COc1ccc(CNC(=O)N2CCN(C(=O)c3cc4n(n3)CCCC4)CC2)cc1 +543676,COc1ccc(CNC(=O)N2CCN(C(=O)c3cc4n(n3)CCCC4)CC2)cc1,442.20959,[M+FA]-,20.0,test,COc1ccc(CNC(=O)N2CCN(C(=O)c3cc4n(n3)CCCC4)CC2)cc1 +543677,COc1ccc(CNC(=O)N2CCN(C(=O)c3cc4n(n3)CCCC4)CC2)cc1,398.21867,[M+H]+,20.0,test,COc1ccc(CNC(=O)N2CCN(C(=O)c3cc4n(n3)CCCC4)CC2)cc1 +543678,COc1ccc(CNC(=O)N2CCN(C(=O)c3cc4n(n3)CCCC4)CC2)cc1,398.21867,[M+H]+,20.0,test,COc1ccc(CNC(=O)N2CCN(C(=O)c3cc4n(n3)CCCC4)CC2)cc1 +543679,COc1ccc(CNC(=O)N2CCN(C(=O)c3cc4n(n3)CCCC4)CC2)cc1,398.21867,[M+H]+,60.0,test,COc1ccc(CNC(=O)N2CCN(C(=O)c3cc4n(n3)CCCC4)CC2)cc1 +543680,COc1ccc(CNC(=O)N2CCN(C(=O)c3cc4n(n3)CCCC4)CC2)cc1,398.21867,[M+H]+,30.0,test,COc1ccc(CNC(=O)N2CCN(C(=O)c3cc4n(n3)CCCC4)CC2)cc1 +543681,COc1ccc(CNC(=O)N2CCN(C(=O)c3cc4n(n3)CCCC4)CC2)cc1,398.21867,[M+H]+,20.0,test,COc1ccc(CNC(=O)N2CCN(C(=O)c3cc4n(n3)CCCC4)CC2)cc1 +543682,COc1ccc(CNC(=O)N2CCN(C(=O)c3cc4n(n3)CCCC4)CC2)cc1,398.21867,[M+H]+,60.0,test,COc1ccc(CNC(=O)N2CCN(C(=O)c3cc4n(n3)CCCC4)CC2)cc1 +543683,COc1ccc(CNC(=O)N2CCN(C(=O)c3cc4n(n3)CCCC4)CC2)cc1,398.21867,[M+H]+,30.0,test,COc1ccc(CNC(=O)N2CCN(C(=O)c3cc4n(n3)CCCC4)CC2)cc1 +543684,COc1ccc(CNC(=O)N2CCN(C(=O)c3cc4n(n3)CCCC4)CC2)cc1,398.21867,[M+H]+,20.0,test,COc1ccc(CNC(=O)N2CCN(C(=O)c3cc4n(n3)CCCC4)CC2)cc1 +543685,COc1ccc(CNC(=O)N2CCN(C(=O)c3cc4n(n3)CCCC4)CC2)cc1,420.20061,[M+Na]+,20.0,test,COc1ccc(CNC(=O)N2CCN(C(=O)c3cc4n(n3)CCCC4)CC2)cc1 +543686,COc1ccc(CNC(=O)N2CCN(C(=O)c3cc4n(n3)CCCC4)CC2)cc1,420.20061,[M+Na]+,45.0,test,COc1ccc(CNC(=O)N2CCN(C(=O)c3cc4n(n3)CCCC4)CC2)cc1 +543687,COc1ccc(CNC(=O)N2CCN(C(=O)c3cc4n(n3)CCCC4)CC2)cc1,420.20061,[M+Na]+,20.0,test,COc1ccc(CNC(=O)N2CCN(C(=O)c3cc4n(n3)CCCC4)CC2)cc1 +543688,Cc1cnc(OCC23CCCC2CN(C(=O)c2ccc(=O)n(C(C)C)n2)C3)nc1,398.21867,[M+H]+,20.0,test,Cc1cnc(OCC23CCCC2CN(C(=O)c2ccc(=O)n(C(C)C)n2)C3)nc1 +543689,Cc1cnc(OCC23CCCC2CN(C(=O)c2ccc(=O)n(C(C)C)n2)C3)nc1,398.21867,[M+H]+,20.0,test,Cc1cnc(OCC23CCCC2CN(C(=O)c2ccc(=O)n(C(C)C)n2)C3)nc1 +543690,Cc1cnc(OCC23CCCC2CN(C(=O)c2ccc(=O)n(C(C)C)n2)C3)nc1,398.21867,[M+H]+,60.0,test,Cc1cnc(OCC23CCCC2CN(C(=O)c2ccc(=O)n(C(C)C)n2)C3)nc1 +543691,Cc1cnc(OCC23CCCC2CN(C(=O)c2ccc(=O)n(C(C)C)n2)C3)nc1,398.21867,[M+H]+,30.0,test,Cc1cnc(OCC23CCCC2CN(C(=O)c2ccc(=O)n(C(C)C)n2)C3)nc1 +543692,Cc1cnc(OCC23CCCC2CN(C(=O)c2ccc(=O)n(C(C)C)n2)C3)nc1,398.21867,[M+H]+,20.0,test,Cc1cnc(OCC23CCCC2CN(C(=O)c2ccc(=O)n(C(C)C)n2)C3)nc1 +543693,Cc1cnc(OCC23CCCC2CN(C(=O)c2ccc(=O)n(C(C)C)n2)C3)nc1,398.21867,[M+H]+,30.0,test,Cc1cnc(OCC23CCCC2CN(C(=O)c2ccc(=O)n(C(C)C)n2)C3)nc1 +543694,Cc1cnc(OCC23CCCC2CN(C(=O)c2ccc(=O)n(C(C)C)n2)C3)nc1,398.21867,[M+H]+,60.0,test,Cc1cnc(OCC23CCCC2CN(C(=O)c2ccc(=O)n(C(C)C)n2)C3)nc1 +543695,Cc1cnc(OCC23CCCC2CN(C(=O)c2ccc(=O)n(C(C)C)n2)C3)nc1,398.21867,[M+H]+,20.0,test,Cc1cnc(OCC23CCCC2CN(C(=O)c2ccc(=O)n(C(C)C)n2)C3)nc1 +543696,O=C1CCc2cc(C(=O)NCC3(N4CCOCC4)CCCCC3)c(F)cc2N1,390.21875,[M+H]+,20.0,test,O=C1CCc2cc(C(=O)NCC3(N4CCOCC4)CCCCC3)c(F)cc2N1 +543697,O=C1CCc2cc(C(=O)NCC3(N4CCOCC4)CCCCC3)c(F)cc2N1,390.21875,[M+H]+,20.0,test,O=C1CCc2cc(C(=O)NCC3(N4CCOCC4)CCCCC3)c(F)cc2N1 +543698,O=C1CCc2cc(C(=O)NCC3(N4CCOCC4)CCCCC3)c(F)cc2N1,390.21875,[M+H]+,60.0,test,O=C1CCc2cc(C(=O)NCC3(N4CCOCC4)CCCCC3)c(F)cc2N1 +543699,O=C1CCc2cc(C(=O)NCC3(N4CCOCC4)CCCCC3)c(F)cc2N1,390.21875,[M+H]+,30.0,test,O=C1CCc2cc(C(=O)NCC3(N4CCOCC4)CCCCC3)c(F)cc2N1 +543700,O=C1CCc2cc(C(=O)NCC3(N4CCOCC4)CCCCC3)c(F)cc2N1,390.21875,[M+H]+,20.0,test,O=C1CCc2cc(C(=O)NCC3(N4CCOCC4)CCCCC3)c(F)cc2N1 +543701,O=C1CCc2cc(C(=O)NCC3(N4CCOCC4)CCCCC3)c(F)cc2N1,390.21875,[M+H]+,60.0,test,O=C1CCc2cc(C(=O)NCC3(N4CCOCC4)CCCCC3)c(F)cc2N1 +543702,O=C1CCc2cc(C(=O)NCC3(N4CCOCC4)CCCCC3)c(F)cc2N1,390.21875,[M+H]+,30.0,test,O=C1CCc2cc(C(=O)NCC3(N4CCOCC4)CCCCC3)c(F)cc2N1 +543703,O=C1CCc2cc(C(=O)NCC3(N4CCOCC4)CCCCC3)c(F)cc2N1,390.21875,[M+H]+,20.0,test,O=C1CCc2cc(C(=O)NCC3(N4CCOCC4)CCCCC3)c(F)cc2N1 +543704,COc1cccc(NC(=O)N2CCCC(N(C)c3ncnc(C(C)C)c3F)C2)c1,400.21543,[M-H]-,20.0,test,COc1cccc(NC(=O)N2CCCC(N(C)c3ncnc(C(C)C)c3F)C2)c1 +543705,COc1cccc(NC(=O)N2CCCC(N(C)c3ncnc(C(C)C)c3F)C2)c1,400.21543,[M-H]-,20.0,test,COc1cccc(NC(=O)N2CCCC(N(C)c3ncnc(C(C)C)c3F)C2)c1 +543706,COc1cccc(NC(=O)N2CCCC(N(C)c3ncnc(C(C)C)c3F)C2)c1,400.21543,[M-H]-,60.0,test,COc1cccc(NC(=O)N2CCCC(N(C)c3ncnc(C(C)C)c3F)C2)c1 +543707,COc1cccc(NC(=O)N2CCCC(N(C)c3ncnc(C(C)C)c3F)C2)c1,400.21543,[M-H]-,30.0,test,COc1cccc(NC(=O)N2CCCC(N(C)c3ncnc(C(C)C)c3F)C2)c1 +543708,COc1cccc(NC(=O)N2CCCC(N(C)c3ncnc(C(C)C)c3F)C2)c1,400.21543,[M-H]-,20.0,test,COc1cccc(NC(=O)N2CCCC(N(C)c3ncnc(C(C)C)c3F)C2)c1 +543709,COc1cccc(NC(=O)N2CCCC(N(C)c3ncnc(C(C)C)c3F)C2)c1,446.22091,[M+FA]-,20.0,test,COc1cccc(NC(=O)N2CCCC(N(C)c3ncnc(C(C)C)c3F)C2)c1 +543710,COc1cccc(NC(=O)N2CCCC(N(C)c3ncnc(C(C)C)c3F)C2)c1,446.22091,[M+FA]-,20.0,test,COc1cccc(NC(=O)N2CCCC(N(C)c3ncnc(C(C)C)c3F)C2)c1 +543711,COc1cccc(NC(=O)N2CCCC(N(C)c3ncnc(C(C)C)c3F)C2)c1,446.22091,[M+FA]-,60.0,test,COc1cccc(NC(=O)N2CCCC(N(C)c3ncnc(C(C)C)c3F)C2)c1 +543712,COc1cccc(NC(=O)N2CCCC(N(C)c3ncnc(C(C)C)c3F)C2)c1,446.22091,[M+FA]-,20.0,test,COc1cccc(NC(=O)N2CCCC(N(C)c3ncnc(C(C)C)c3F)C2)c1 +543713,COc1cccc(NC(=O)N2CCCC(N(C)c3ncnc(C(C)C)c3F)C2)c1,402.22998,[M+H]+,20.0,test,COc1cccc(NC(=O)N2CCCC(N(C)c3ncnc(C(C)C)c3F)C2)c1 +543714,COc1cccc(NC(=O)N2CCCC(N(C)c3ncnc(C(C)C)c3F)C2)c1,402.22998,[M+H]+,20.0,test,COc1cccc(NC(=O)N2CCCC(N(C)c3ncnc(C(C)C)c3F)C2)c1 +543715,COc1cccc(NC(=O)N2CCCC(N(C)c3ncnc(C(C)C)c3F)C2)c1,402.22998,[M+H]+,60.0,test,COc1cccc(NC(=O)N2CCCC(N(C)c3ncnc(C(C)C)c3F)C2)c1 +543716,COc1cccc(NC(=O)N2CCCC(N(C)c3ncnc(C(C)C)c3F)C2)c1,402.22998,[M+H]+,30.0,test,COc1cccc(NC(=O)N2CCCC(N(C)c3ncnc(C(C)C)c3F)C2)c1 +543717,COc1cccc(NC(=O)N2CCCC(N(C)c3ncnc(C(C)C)c3F)C2)c1,402.22998,[M+H]+,20.0,test,COc1cccc(NC(=O)N2CCCC(N(C)c3ncnc(C(C)C)c3F)C2)c1 +543718,COc1cccc(NC(=O)N2CCCC(N(C)c3ncnc(C(C)C)c3F)C2)c1,402.22998,[M+H]+,30.0,test,COc1cccc(NC(=O)N2CCCC(N(C)c3ncnc(C(C)C)c3F)C2)c1 +543719,COc1cccc(NC(=O)N2CCCC(N(C)c3ncnc(C(C)C)c3F)C2)c1,402.22998,[M+H]+,20.0,test,COc1cccc(NC(=O)N2CCCC(N(C)c3ncnc(C(C)C)c3F)C2)c1 +543720,COc1cccc(NC(=O)N2CCCC(N(C)c3ncnc(C(C)C)c3F)C2)c1,402.22998,[M+H]+,60.0,test,COc1cccc(NC(=O)N2CCCC(N(C)c3ncnc(C(C)C)c3F)C2)c1 +543721,CN1CCC(O)(c2c(C(=O)c3c(C4(O)CCN(C)CC4)ccs3)scc2)CC1,421.16141,[M+H]+,20.0,test,CN1CCC(O)(c2ccsc2C(=O)c2sccc2C2(O)CCN(C)CC2)CC1 +543722,CN1CCC(O)(c2c(C(=O)c3c(C4(O)CCN(C)CC4)ccs3)scc2)CC1,421.16141,[M+H]+,20.0,test,CN1CCC(O)(c2ccsc2C(=O)c2sccc2C2(O)CCN(C)CC2)CC1 +543723,CN1CCC(O)(c2c(C(=O)c3c(C4(O)CCN(C)CC4)ccs3)scc2)CC1,421.16141,[M+H]+,60.0,test,CN1CCC(O)(c2ccsc2C(=O)c2sccc2C2(O)CCN(C)CC2)CC1 +543724,CN1CCC(O)(c2c(C(=O)c3c(C4(O)CCN(C)CC4)ccs3)scc2)CC1,421.16141,[M+H]+,15.0,test,CN1CCC(O)(c2ccsc2C(=O)c2sccc2C2(O)CCN(C)CC2)CC1 +543725,CN1CCC(O)(c2c(C(=O)c3c(C4(O)CCN(C)CC4)ccs3)scc2)CC1,421.16141,[M+H]+,20.0,test,CN1CCC(O)(c2ccsc2C(=O)c2sccc2C2(O)CCN(C)CC2)CC1 +543726,CC(=O)c1cc(S(=O)(=O)NCC2CCN(Cc3c(C)oc(C)c3)CC2)ccc1,403.1697,[M-H]-,20.0,test,CC(=O)c1cccc(S(=O)(=O)NCC2CCN(Cc3cc(C)oc3C)CC2)c1 +543727,CC(=O)c1cc(S(=O)(=O)NCC2CCN(Cc3c(C)oc(C)c3)CC2)ccc1,403.1697,[M-H]-,20.0,test,CC(=O)c1cccc(S(=O)(=O)NCC2CCN(Cc3cc(C)oc3C)CC2)c1 +543728,CC(=O)c1cc(S(=O)(=O)NCC2CCN(Cc3c(C)oc(C)c3)CC2)ccc1,403.1697,[M-H]-,60.0,test,CC(=O)c1cccc(S(=O)(=O)NCC2CCN(Cc3cc(C)oc3C)CC2)c1 +543729,CC(=O)c1cc(S(=O)(=O)NCC2CCN(Cc3c(C)oc(C)c3)CC2)ccc1,403.1697,[M-H]-,20.0,test,CC(=O)c1cccc(S(=O)(=O)NCC2CCN(Cc3cc(C)oc3C)CC2)c1 +543730,CC(=O)c1cc(S(=O)(=O)NCC2CCN(Cc3c(C)oc(C)c3)CC2)ccc1,403.1697,[M-H]-,45.0,test,CC(=O)c1cccc(S(=O)(=O)NCC2CCN(Cc3cc(C)oc3C)CC2)c1 +543731,CC(=O)c1cc(S(=O)(=O)NCC2CCN(Cc3c(C)oc(C)c3)CC2)ccc1,405.18425,[M+H]+,20.0,test,CC(=O)c1cccc(S(=O)(=O)NCC2CCN(Cc3cc(C)oc3C)CC2)c1 +543732,CC(=O)c1cc(S(=O)(=O)NCC2CCN(Cc3c(C)oc(C)c3)CC2)ccc1,405.18425,[M+H]+,20.0,test,CC(=O)c1cccc(S(=O)(=O)NCC2CCN(Cc3cc(C)oc3C)CC2)c1 +543733,CC(=O)c1cc(S(=O)(=O)NCC2CCN(Cc3c(C)oc(C)c3)CC2)ccc1,405.18425,[M+H]+,60.0,test,CC(=O)c1cccc(S(=O)(=O)NCC2CCN(Cc3cc(C)oc3C)CC2)c1 +543734,CC(=O)c1cc(S(=O)(=O)NCC2CCN(Cc3c(C)oc(C)c3)CC2)ccc1,405.18425,[M+H]+,30.0,test,CC(=O)c1cccc(S(=O)(=O)NCC2CCN(Cc3cc(C)oc3C)CC2)c1 +543735,CC(=O)c1cc(S(=O)(=O)NCC2CCN(Cc3c(C)oc(C)c3)CC2)ccc1,405.18425,[M+H]+,20.0,test,CC(=O)c1cccc(S(=O)(=O)NCC2CCN(Cc3cc(C)oc3C)CC2)c1 +543736,COc1ccc(S(=O)(=O)NCC2CCN(Cc3ccccc3)CC2)c(OC)c1,405.18425,[M+H]+,20.0,test,COc1ccc(S(=O)(=O)NCC2CCN(Cc3ccccc3)CC2)c(OC)c1 +543737,COc1ccc(S(=O)(=O)NCC2CCN(Cc3ccccc3)CC2)c(OC)c1,405.18425,[M+H]+,20.0,test,COc1ccc(S(=O)(=O)NCC2CCN(Cc3ccccc3)CC2)c(OC)c1 +543738,COc1ccc(S(=O)(=O)NCC2CCN(Cc3ccccc3)CC2)c(OC)c1,405.18425,[M+H]+,45.0,test,COc1ccc(S(=O)(=O)NCC2CCN(Cc3ccccc3)CC2)c(OC)c1 +543739,COc1ccc(S(=O)(=O)NCC2CCN(Cc3ccccc3)CC2)c(OC)c1,405.18425,[M+H]+,60.0,test,COc1ccc(S(=O)(=O)NCC2CCN(Cc3ccccc3)CC2)c(OC)c1 +543740,COc1ccc(S(=O)(=O)NCC2CCN(Cc3ccccc3)CC2)c(OC)c1,405.18425,[M+H]+,20.0,test,COc1ccc(S(=O)(=O)NCC2CCN(Cc3ccccc3)CC2)c(OC)c1 +543741,COc1c(OC)cc(S(=O)(=O)N2CCCN(S(=O)(=O)c3cc(OC)c(OC)cc3)CC2)cc1,535.09811,[M+Cl]-,15.0,test,COc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc(OC)c(OC)c3)CC2)cc1OC +543742,COc1c(OC)cc(S(=O)(=O)N2CCCN(S(=O)(=O)c3cc(OC)c(OC)cc3)CC2)cc1,535.09811,[M+Cl]-,15.0,test,COc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc(OC)c(OC)c3)CC2)cc1OC +543743,COc1c(OC)cc(S(=O)(=O)N2CCCN(S(=O)(=O)c3cc(OC)c(OC)cc3)CC2)cc1,501.13598,[M+H]+,20.0,test,COc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc(OC)c(OC)c3)CC2)cc1OC +543744,COc1c(OC)cc(S(=O)(=O)N2CCCN(S(=O)(=O)c3cc(OC)c(OC)cc3)CC2)cc1,501.13598,[M+H]+,20.0,test,COc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc(OC)c(OC)c3)CC2)cc1OC +543745,COc1c(OC)cc(S(=O)(=O)N2CCCN(S(=O)(=O)c3cc(OC)c(OC)cc3)CC2)cc1,501.13598,[M+H]+,60.0,test,COc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc(OC)c(OC)c3)CC2)cc1OC +543746,COc1c(OC)cc(S(=O)(=O)N2CCCN(S(=O)(=O)c3cc(OC)c(OC)cc3)CC2)cc1,501.13598,[M+H]+,30.0,test,COc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc(OC)c(OC)c3)CC2)cc1OC +543747,COc1c(OC)cc(S(=O)(=O)N2CCCN(S(=O)(=O)c3cc(OC)c(OC)cc3)CC2)cc1,501.13598,[M+H]+,20.0,test,COc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc(OC)c(OC)c3)CC2)cc1OC +543748,CC(C)(C)n1nc2c(c1NC(=O)c1ccc(S(=O)(=O)N3CCCCC3)cc1)CSC2,447.15301,[M-H]-,20.0,test,CC(C)(C)n1nc2c(c1NC(=O)c1ccc(S(=O)(=O)N3CCCCC3)cc1)CSC2 +543749,CC(C)(C)n1nc2c(c1NC(=O)c1ccc(S(=O)(=O)N3CCCCC3)cc1)CSC2,447.15301,[M-H]-,20.0,test,CC(C)(C)n1nc2c(c1NC(=O)c1ccc(S(=O)(=O)N3CCCCC3)cc1)CSC2 +543750,CC(C)(C)n1nc2c(c1NC(=O)c1ccc(S(=O)(=O)N3CCCCC3)cc1)CSC2,447.15301,[M-H]-,60.0,test,CC(C)(C)n1nc2c(c1NC(=O)c1ccc(S(=O)(=O)N3CCCCC3)cc1)CSC2 +543751,CC(C)(C)n1nc2c(c1NC(=O)c1ccc(S(=O)(=O)N3CCCCC3)cc1)CSC2,447.15301,[M-H]-,20.0,test,CC(C)(C)n1nc2c(c1NC(=O)c1ccc(S(=O)(=O)N3CCCCC3)cc1)CSC2 +543752,CC(C)(C)n1nc2c(c1NC(=O)c1ccc(S(=O)(=O)N3CCCCC3)cc1)CSC2,447.15301,[M-H]-,60.0,test,CC(C)(C)n1nc2c(c1NC(=O)c1ccc(S(=O)(=O)N3CCCCC3)cc1)CSC2 +543753,CC(C)(C)n1nc2c(c1NC(=O)c1ccc(S(=O)(=O)N3CCCCC3)cc1)CSC2,447.15301,[M-H]-,20.0,test,CC(C)(C)n1nc2c(c1NC(=O)c1ccc(S(=O)(=O)N3CCCCC3)cc1)CSC2 +543754,CC(C)(C)n1nc2c(c1NC(=O)c1ccc(S(=O)(=O)N3CCCCC3)cc1)CSC2,449.16756,[M+H]+,20.0,test,CC(C)(C)n1nc2c(c1NC(=O)c1ccc(S(=O)(=O)N3CCCCC3)cc1)CSC2 +543755,CC(C)(C)n1nc2c(c1NC(=O)c1ccc(S(=O)(=O)N3CCCCC3)cc1)CSC2,449.16756,[M+H]+,20.0,test,CC(C)(C)n1nc2c(c1NC(=O)c1ccc(S(=O)(=O)N3CCCCC3)cc1)CSC2 +543756,CC(C)(C)n1nc2c(c1NC(=O)c1ccc(S(=O)(=O)N3CCCCC3)cc1)CSC2,449.16756,[M+H]+,60.0,test,CC(C)(C)n1nc2c(c1NC(=O)c1ccc(S(=O)(=O)N3CCCCC3)cc1)CSC2 +543757,CC(C)(C)n1nc2c(c1NC(=O)c1ccc(S(=O)(=O)N3CCCCC3)cc1)CSC2,449.16756,[M+H]+,15.0,test,CC(C)(C)n1nc2c(c1NC(=O)c1ccc(S(=O)(=O)N3CCCCC3)cc1)CSC2 +543758,CC(C)(C)n1nc2c(c1NC(=O)c1ccc(S(=O)(=O)N3CCCCC3)cc1)CSC2,449.16756,[M+H]+,20.0,test,CC(C)(C)n1nc2c(c1NC(=O)c1ccc(S(=O)(=O)N3CCCCC3)cc1)CSC2 +543759,CCn1c(C2CCN(C(=O)c3c(C)nc(-n4cccc4)s3)CC2)nn(CCOC)c1=O,489.19256,[M+FA]-,20.0,test,CCn1c(C2CCN(C(=O)c3sc(-n4cccc4)nc3C)CC2)nn(CCOC)c1=O +543760,CCn1c(C2CCN(C(=O)c3c(C)nc(-n4cccc4)s3)CC2)nn(CCOC)c1=O,489.19256,[M+FA]-,60.0,test,CCn1c(C2CCN(C(=O)c3sc(-n4cccc4)nc3C)CC2)nn(CCOC)c1=O +543761,CCn1c(C2CCN(C(=O)c3c(C)nc(-n4cccc4)s3)CC2)nn(CCOC)c1=O,489.19256,[M+FA]-,20.0,test,CCn1c(C2CCN(C(=O)c3sc(-n4cccc4)nc3C)CC2)nn(CCOC)c1=O +543762,CCn1c(C2CCN(C(=O)c3c(C)nc(-n4cccc4)s3)CC2)nn(CCOC)c1=O,445.20164,[M+H]+,20.0,test,CCn1c(C2CCN(C(=O)c3sc(-n4cccc4)nc3C)CC2)nn(CCOC)c1=O +543763,CCn1c(C2CCN(C(=O)c3c(C)nc(-n4cccc4)s3)CC2)nn(CCOC)c1=O,445.20164,[M+H]+,20.0,test,CCn1c(C2CCN(C(=O)c3sc(-n4cccc4)nc3C)CC2)nn(CCOC)c1=O +543764,CCn1c(C2CCN(C(=O)c3c(C)nc(-n4cccc4)s3)CC2)nn(CCOC)c1=O,445.20164,[M+H]+,60.0,test,CCn1c(C2CCN(C(=O)c3sc(-n4cccc4)nc3C)CC2)nn(CCOC)c1=O +543765,CCn1c(C2CCN(C(=O)c3c(C)nc(-n4cccc4)s3)CC2)nn(CCOC)c1=O,445.20164,[M+H]+,30.0,test,CCn1c(C2CCN(C(=O)c3sc(-n4cccc4)nc3C)CC2)nn(CCOC)c1=O +543766,CCn1c(C2CCN(C(=O)c3c(C)nc(-n4cccc4)s3)CC2)nn(CCOC)c1=O,445.20164,[M+H]+,20.0,test,CCn1c(C2CCN(C(=O)c3sc(-n4cccc4)nc3C)CC2)nn(CCOC)c1=O +543767,CCn1c(C2CCN(C(=O)c3c(C)nc(-n4cccc4)s3)CC2)nn(CCOC)c1=O,445.20164,[M+H]+,60.0,test,CCn1c(C2CCN(C(=O)c3sc(-n4cccc4)nc3C)CC2)nn(CCOC)c1=O +543768,CCn1c(C2CCN(C(=O)c3c(C)nc(-n4cccc4)s3)CC2)nn(CCOC)c1=O,445.20164,[M+H]+,30.0,test,CCn1c(C2CCN(C(=O)c3sc(-n4cccc4)nc3C)CC2)nn(CCOC)c1=O +543769,CCn1c(C2CCN(C(=O)c3c(C)nc(-n4cccc4)s3)CC2)nn(CCOC)c1=O,445.20164,[M+H]+,20.0,test,CCn1c(C2CCN(C(=O)c3sc(-n4cccc4)nc3C)CC2)nn(CCOC)c1=O +543770,Cc1c(C)c(C(=O)O)c2cc1OC1OC(C(O)C(O)C1O)C(O)C(O)C1OC(O2)C(O)C(O)C1O,503.14063,[M-H]-,20.0,test,Cc1c2cc(c(C(=O)O)c1C)OC1OC(C(O)C(O)C1O)C(O)C(O)C1OC(O2)C(O)C(O)C1O +543771,Cc1c(C)c(C(=O)O)c2cc1OC1OC(C(O)C(O)C1O)C(O)C(O)C1OC(O2)C(O)C(O)C1O,503.14063,[M-H]-,20.0,test,Cc1c2cc(c(C(=O)O)c1C)OC1OC(C(O)C(O)C1O)C(O)C(O)C1OC(O2)C(O)C(O)C1O +543772,Cc1c(C)c(C(=O)O)c2cc1OC1OC(C(O)C(O)C1O)C(O)C(O)C1OC(O2)C(O)C(O)C1O,503.14063,[M-H]-,60.0,test,Cc1c2cc(c(C(=O)O)c1C)OC1OC(C(O)C(O)C1O)C(O)C(O)C1OC(O2)C(O)C(O)C1O +543773,Cc1c(C)c(C(=O)O)c2cc1OC1OC(C(O)C(O)C1O)C(O)C(O)C1OC(O2)C(O)C(O)C1O,503.14063,[M-H]-,30.0,test,Cc1c2cc(c(C(=O)O)c1C)OC1OC(C(O)C(O)C1O)C(O)C(O)C1OC(O2)C(O)C(O)C1O +543774,Cc1c(C)c(C(=O)O)c2cc1OC1OC(C(O)C(O)C1O)C(O)C(O)C1OC(O2)C(O)C(O)C1O,503.14063,[M-H]-,20.0,test,Cc1c2cc(c(C(=O)O)c1C)OC1OC(C(O)C(O)C1O)C(O)C(O)C1OC(O2)C(O)C(O)C1O +543775,Cc1c(C)c(C(=O)O)c2cc1OC1OC(C(O)C(O)C1O)C(O)C(O)C1OC(O2)C(O)C(O)C1O,503.14063,[M-H]-,60.0,test,Cc1c2cc(c(C(=O)O)c1C)OC1OC(C(O)C(O)C1O)C(O)C(O)C1OC(O2)C(O)C(O)C1O +543776,Cc1c(C)c(C(=O)O)c2cc1OC1OC(C(O)C(O)C1O)C(O)C(O)C1OC(O2)C(O)C(O)C1O,503.14063,[M-H]-,30.0,test,Cc1c2cc(c(C(=O)O)c1C)OC1OC(C(O)C(O)C1O)C(O)C(O)C1OC(O2)C(O)C(O)C1O +543777,Cc1c(C)c(C(=O)O)c2cc1OC1OC(C(O)C(O)C1O)C(O)C(O)C1OC(O2)C(O)C(O)C1O,503.14063,[M-H]-,20.0,test,Cc1c2cc(c(C(=O)O)c1C)OC1OC(C(O)C(O)C1O)C(O)C(O)C1OC(O2)C(O)C(O)C1O +543778,Cc1c(C)c(C(=O)O)c2cc1OC1OC(C(O)C(O)C1O)C(O)C(O)C1OC(O2)C(O)C(O)C1O,522.18173,[M+NH4]+,20.0,test,Cc1c2cc(c(C(=O)O)c1C)OC1OC(C(O)C(O)C1O)C(O)C(O)C1OC(O2)C(O)C(O)C1O +543779,Cc1c(C)c(C(=O)O)c2cc1OC1OC(C(O)C(O)C1O)C(O)C(O)C1OC(O2)C(O)C(O)C1O,522.18173,[M+NH4]+,20.0,test,Cc1c2cc(c(C(=O)O)c1C)OC1OC(C(O)C(O)C1O)C(O)C(O)C1OC(O2)C(O)C(O)C1O +543780,Cc1c(C)c(C(=O)O)c2cc1OC1OC(C(O)C(O)C1O)C(O)C(O)C1OC(O2)C(O)C(O)C1O,522.18173,[M+NH4]+,60.0,test,Cc1c2cc(c(C(=O)O)c1C)OC1OC(C(O)C(O)C1O)C(O)C(O)C1OC(O2)C(O)C(O)C1O +543781,Cc1c(C)c(C(=O)O)c2cc1OC1OC(C(O)C(O)C1O)C(O)C(O)C1OC(O2)C(O)C(O)C1O,522.18173,[M+NH4]+,15.0,test,Cc1c2cc(c(C(=O)O)c1C)OC1OC(C(O)C(O)C1O)C(O)C(O)C1OC(O2)C(O)C(O)C1O +543782,Cc1c(C)c(C(=O)O)c2cc1OC1OC(C(O)C(O)C1O)C(O)C(O)C1OC(O2)C(O)C(O)C1O,522.18173,[M+NH4]+,20.0,test,Cc1c2cc(c(C(=O)O)c1C)OC1OC(C(O)C(O)C1O)C(O)C(O)C1OC(O2)C(O)C(O)C1O +543783,Cc1c(C)c(C(=O)O)c2cc1OC1OC(C(O)C(O)C1O)C(O)C(O)C1OC(O2)C(O)C(O)C1O,522.18173,[M+NH4]+,60.0,test,Cc1c2cc(c(C(=O)O)c1C)OC1OC(C(O)C(O)C1O)C(O)C(O)C1OC(O2)C(O)C(O)C1O +543784,Cc1c(C)c(C(=O)O)c2cc1OC1OC(C(O)C(O)C1O)C(O)C(O)C1OC(O2)C(O)C(O)C1O,522.18173,[M+NH4]+,15.0,test,Cc1c2cc(c(C(=O)O)c1C)OC1OC(C(O)C(O)C1O)C(O)C(O)C1OC(O2)C(O)C(O)C1O +543785,Cc1c(C)c(C(=O)O)c2cc1OC1OC(C(O)C(O)C1O)C(O)C(O)C1OC(O2)C(O)C(O)C1O,522.18173,[M+NH4]+,20.0,test,Cc1c2cc(c(C(=O)O)c1C)OC1OC(C(O)C(O)C1O)C(O)C(O)C1OC(O2)C(O)C(O)C1O +543786,CC(C)CN1CC(C(=O)NCC2(c3ccc(Br)cc3)CCOCC2)CC1=O,435.12888,[M-H]-,20.0,test,CC(C)CN1CC(C(=O)NCC2(c3ccc(Br)cc3)CCOCC2)CC1=O +543787,CC(C)CN1CC(C(=O)NCC2(c3ccc(Br)cc3)CCOCC2)CC1=O,435.12888,[M-H]-,60.0,test,CC(C)CN1CC(C(=O)NCC2(c3ccc(Br)cc3)CCOCC2)CC1=O +543788,CC(C)CN1CC(C(=O)NCC2(c3ccc(Br)cc3)CCOCC2)CC1=O,435.12888,[M-H]-,20.0,test,CC(C)CN1CC(C(=O)NCC2(c3ccc(Br)cc3)CCOCC2)CC1=O +543789,CC(C)CN1CC(C(=O)NCC2(c3ccc(Br)cc3)CCOCC2)CC1=O,435.12888,[M-H]-,45.0,test,CC(C)CN1CC(C(=O)NCC2(c3ccc(Br)cc3)CCOCC2)CC1=O +543790,CC(C)CN1CC(C(=O)NCC2(c3ccc(Br)cc3)CCOCC2)CC1=O,471.10556,[M+Cl]-,20.0,test,CC(C)CN1CC(C(=O)NCC2(c3ccc(Br)cc3)CCOCC2)CC1=O +543791,CC(C)CN1CC(C(=O)NCC2(c3ccc(Br)cc3)CCOCC2)CC1=O,471.10556,[M+Cl]-,20.0,test,CC(C)CN1CC(C(=O)NCC2(c3ccc(Br)cc3)CCOCC2)CC1=O +543792,CC(C)CN1CC(C(=O)NCC2(c3ccc(Br)cc3)CCOCC2)CC1=O,471.10556,[M+Cl]-,60.0,test,CC(C)CN1CC(C(=O)NCC2(c3ccc(Br)cc3)CCOCC2)CC1=O +543793,CC(C)CN1CC(C(=O)NCC2(c3ccc(Br)cc3)CCOCC2)CC1=O,471.10556,[M+Cl]-,15.0,test,CC(C)CN1CC(C(=O)NCC2(c3ccc(Br)cc3)CCOCC2)CC1=O +543794,CC(C)CN1CC(C(=O)NCC2(c3ccc(Br)cc3)CCOCC2)CC1=O,471.10556,[M+Cl]-,20.0,test,CC(C)CN1CC(C(=O)NCC2(c3ccc(Br)cc3)CCOCC2)CC1=O +543795,CC(C)CN1CC(C(=O)NCC2(c3ccc(Br)cc3)CCOCC2)CC1=O,481.13436,[M+FA]-,20.0,test,CC(C)CN1CC(C(=O)NCC2(c3ccc(Br)cc3)CCOCC2)CC1=O +543796,CC(C)CN1CC(C(=O)NCC2(c3ccc(Br)cc3)CCOCC2)CC1=O,481.13436,[M+FA]-,20.0,test,CC(C)CN1CC(C(=O)NCC2(c3ccc(Br)cc3)CCOCC2)CC1=O +543797,CC(C)CN1CC(C(=O)NCC2(c3ccc(Br)cc3)CCOCC2)CC1=O,481.13436,[M+FA]-,60.0,test,CC(C)CN1CC(C(=O)NCC2(c3ccc(Br)cc3)CCOCC2)CC1=O +543798,CC(C)CN1CC(C(=O)NCC2(c3ccc(Br)cc3)CCOCC2)CC1=O,481.13436,[M+FA]-,15.0,test,CC(C)CN1CC(C(=O)NCC2(c3ccc(Br)cc3)CCOCC2)CC1=O +543799,CC(C)CN1CC(C(=O)NCC2(c3ccc(Br)cc3)CCOCC2)CC1=O,481.13436,[M+FA]-,20.0,test,CC(C)CN1CC(C(=O)NCC2(c3ccc(Br)cc3)CCOCC2)CC1=O +543800,CC(C)CN1CC(C(=O)NCC2(c3ccc(Br)cc3)CCOCC2)CC1=O,481.13436,[M+FA]-,60.0,test,CC(C)CN1CC(C(=O)NCC2(c3ccc(Br)cc3)CCOCC2)CC1=O +543801,CC(C)CN1CC(C(=O)NCC2(c3ccc(Br)cc3)CCOCC2)CC1=O,481.13436,[M+FA]-,15.0,test,CC(C)CN1CC(C(=O)NCC2(c3ccc(Br)cc3)CCOCC2)CC1=O +543802,CC(C)CN1CC(C(=O)NCC2(c3ccc(Br)cc3)CCOCC2)CC1=O,481.13436,[M+FA]-,20.0,test,CC(C)CN1CC(C(=O)NCC2(c3ccc(Br)cc3)CCOCC2)CC1=O +543803,CC(C)CN1CC(C(=O)NCC2(c3ccc(Br)cc3)CCOCC2)CC1=O,437.14343,[M+H]+,20.0,test,CC(C)CN1CC(C(=O)NCC2(c3ccc(Br)cc3)CCOCC2)CC1=O +543804,CC(C)CN1CC(C(=O)NCC2(c3ccc(Br)cc3)CCOCC2)CC1=O,437.14343,[M+H]+,20.0,test,CC(C)CN1CC(C(=O)NCC2(c3ccc(Br)cc3)CCOCC2)CC1=O +543805,CC(C)CN1CC(C(=O)NCC2(c3ccc(Br)cc3)CCOCC2)CC1=O,437.14343,[M+H]+,60.0,test,CC(C)CN1CC(C(=O)NCC2(c3ccc(Br)cc3)CCOCC2)CC1=O +543806,CC(C)CN1CC(C(=O)NCC2(c3ccc(Br)cc3)CCOCC2)CC1=O,437.14343,[M+H]+,30.0,test,CC(C)CN1CC(C(=O)NCC2(c3ccc(Br)cc3)CCOCC2)CC1=O +543807,CC(C)CN1CC(C(=O)NCC2(c3ccc(Br)cc3)CCOCC2)CC1=O,437.14343,[M+H]+,20.0,test,CC(C)CN1CC(C(=O)NCC2(c3ccc(Br)cc3)CCOCC2)CC1=O +543808,CC(C)(Oc1ccc(Cl)cc1)C(=O)NC1[C@@H]2CC3C[C@H]1CC(NS(C)(=O)=O)(C3)C2,441.16093,[M+H]+,20.0,test,CC(C)(Oc1ccc(Cl)cc1)C(=O)NC1[C@@H]2CC3C[C@H]1CC(NS(C)(=O)=O)(C3)C2 +543809,CC(C)(Oc1ccc(Cl)cc1)C(=O)NC1[C@@H]2CC3C[C@H]1CC(NS(C)(=O)=O)(C3)C2,441.16093,[M+H]+,20.0,test,CC(C)(Oc1ccc(Cl)cc1)C(=O)NC1[C@@H]2CC3C[C@H]1CC(NS(C)(=O)=O)(C3)C2 +543810,CC(C)(Oc1ccc(Cl)cc1)C(=O)NC1[C@@H]2CC3C[C@H]1CC(NS(C)(=O)=O)(C3)C2,441.16093,[M+H]+,60.0,test,CC(C)(Oc1ccc(Cl)cc1)C(=O)NC1[C@@H]2CC3C[C@H]1CC(NS(C)(=O)=O)(C3)C2 +543811,CC(C)(Oc1ccc(Cl)cc1)C(=O)NC1[C@@H]2CC3C[C@H]1CC(NS(C)(=O)=O)(C3)C2,441.16093,[M+H]+,30.0,test,CC(C)(Oc1ccc(Cl)cc1)C(=O)NC1[C@@H]2CC3C[C@H]1CC(NS(C)(=O)=O)(C3)C2 +543812,CC(C)(Oc1ccc(Cl)cc1)C(=O)NC1[C@@H]2CC3C[C@H]1CC(NS(C)(=O)=O)(C3)C2,441.16093,[M+H]+,20.0,test,CC(C)(Oc1ccc(Cl)cc1)C(=O)NC1[C@@H]2CC3C[C@H]1CC(NS(C)(=O)=O)(C3)C2 +543813,CC(C)C(=O)N1CCC(C(=O)NC2(c3ccc(F)cc3)CCOCC2)CC1,375.20895,[M-H]-,20.0,test,CC(C)C(=O)N1CCC(C(=O)NC2(c3ccc(F)cc3)CCOCC2)CC1 +543814,CC(C)C(=O)N1CCC(C(=O)NC2(c3ccc(F)cc3)CCOCC2)CC1,375.20895,[M-H]-,20.0,test,CC(C)C(=O)N1CCC(C(=O)NC2(c3ccc(F)cc3)CCOCC2)CC1 +543815,CC(C)C(=O)N1CCC(C(=O)NC2(c3ccc(F)cc3)CCOCC2)CC1,375.20895,[M-H]-,60.0,test,CC(C)C(=O)N1CCC(C(=O)NC2(c3ccc(F)cc3)CCOCC2)CC1 +543816,CC(C)C(=O)N1CCC(C(=O)NC2(c3ccc(F)cc3)CCOCC2)CC1,375.20895,[M-H]-,20.0,test,CC(C)C(=O)N1CCC(C(=O)NC2(c3ccc(F)cc3)CCOCC2)CC1 +543817,CC(C)C(=O)N1CCC(C(=O)NC2(c3ccc(F)cc3)CCOCC2)CC1,375.20895,[M-H]-,45.0,test,CC(C)C(=O)N1CCC(C(=O)NC2(c3ccc(F)cc3)CCOCC2)CC1 +543818,CC(C)C(=O)N1CCC(C(=O)NC2(c3ccc(F)cc3)CCOCC2)CC1,411.18562,[M+Cl]-,20.0,test,CC(C)C(=O)N1CCC(C(=O)NC2(c3ccc(F)cc3)CCOCC2)CC1 +543819,CC(C)C(=O)N1CCC(C(=O)NC2(c3ccc(F)cc3)CCOCC2)CC1,411.18562,[M+Cl]-,30.0,test,CC(C)C(=O)N1CCC(C(=O)NC2(c3ccc(F)cc3)CCOCC2)CC1 +543820,CC(C)C(=O)N1CCC(C(=O)NC2(c3ccc(F)cc3)CCOCC2)CC1,411.18562,[M+Cl]-,20.0,test,CC(C)C(=O)N1CCC(C(=O)NC2(c3ccc(F)cc3)CCOCC2)CC1 +543821,CC(C)C(=O)N1CCC(C(=O)NC2(c3ccc(F)cc3)CCOCC2)CC1,421.21442,[M+FA]-,20.0,test,CC(C)C(=O)N1CCC(C(=O)NC2(c3ccc(F)cc3)CCOCC2)CC1 +543822,CC(C)C(=O)N1CCC(C(=O)NC2(c3ccc(F)cc3)CCOCC2)CC1,421.21442,[M+FA]-,20.0,test,CC(C)C(=O)N1CCC(C(=O)NC2(c3ccc(F)cc3)CCOCC2)CC1 +543823,CC(C)C(=O)N1CCC(C(=O)NC2(c3ccc(F)cc3)CCOCC2)CC1,421.21442,[M+FA]-,60.0,test,CC(C)C(=O)N1CCC(C(=O)NC2(c3ccc(F)cc3)CCOCC2)CC1 +543824,CC(C)C(=O)N1CCC(C(=O)NC2(c3ccc(F)cc3)CCOCC2)CC1,421.21442,[M+FA]-,15.0,test,CC(C)C(=O)N1CCC(C(=O)NC2(c3ccc(F)cc3)CCOCC2)CC1 +543825,CC(C)C(=O)N1CCC(C(=O)NC2(c3ccc(F)cc3)CCOCC2)CC1,421.21442,[M+FA]-,20.0,test,CC(C)C(=O)N1CCC(C(=O)NC2(c3ccc(F)cc3)CCOCC2)CC1 +543826,CC(C)C(=O)N1CCC(C(=O)NC2(c3ccc(F)cc3)CCOCC2)CC1,421.21442,[M+FA]-,60.0,test,CC(C)C(=O)N1CCC(C(=O)NC2(c3ccc(F)cc3)CCOCC2)CC1 +543827,CC(C)C(=O)N1CCC(C(=O)NC2(c3ccc(F)cc3)CCOCC2)CC1,421.21442,[M+FA]-,15.0,test,CC(C)C(=O)N1CCC(C(=O)NC2(c3ccc(F)cc3)CCOCC2)CC1 +543828,CC(C)C(=O)N1CCC(C(=O)NC2(c3ccc(F)cc3)CCOCC2)CC1,421.21442,[M+FA]-,20.0,test,CC(C)C(=O)N1CCC(C(=O)NC2(c3ccc(F)cc3)CCOCC2)CC1 +543829,CC(C)C(=O)N1CCC(C(=O)NC2(c3ccc(F)cc3)CCOCC2)CC1,377.2235,[M+H]+,20.0,test,CC(C)C(=O)N1CCC(C(=O)NC2(c3ccc(F)cc3)CCOCC2)CC1 +543830,CC(C)C(=O)N1CCC(C(=O)NC2(c3ccc(F)cc3)CCOCC2)CC1,377.2235,[M+H]+,20.0,test,CC(C)C(=O)N1CCC(C(=O)NC2(c3ccc(F)cc3)CCOCC2)CC1 +543831,CC(C)C(=O)N1CCC(C(=O)NC2(c3ccc(F)cc3)CCOCC2)CC1,377.2235,[M+H]+,60.0,test,CC(C)C(=O)N1CCC(C(=O)NC2(c3ccc(F)cc3)CCOCC2)CC1 +543832,CC(C)C(=O)N1CCC(C(=O)NC2(c3ccc(F)cc3)CCOCC2)CC1,377.2235,[M+H]+,30.0,test,CC(C)C(=O)N1CCC(C(=O)NC2(c3ccc(F)cc3)CCOCC2)CC1 +543833,CC(C)C(=O)N1CCC(C(=O)NC2(c3ccc(F)cc3)CCOCC2)CC1,377.2235,[M+H]+,20.0,test,CC(C)C(=O)N1CCC(C(=O)NC2(c3ccc(F)cc3)CCOCC2)CC1 +543834,Cc1cc2c(cc1S(=O)(=O)N1CCCC1C(=O)N1CCCCCC1)OC(C)C(=O)N2,434.17552,[M-H]-,20.0,test,Cc1cc2c(cc1S(=O)(=O)N1CCCC1C(=O)N1CCCCCC1)OC(C)C(=O)N2 +543835,Cc1cc2c(cc1S(=O)(=O)N1CCCC1C(=O)N1CCCCCC1)OC(C)C(=O)N2,434.17552,[M-H]-,20.0,test,Cc1cc2c(cc1S(=O)(=O)N1CCCC1C(=O)N1CCCCCC1)OC(C)C(=O)N2 +543836,Cc1cc2c(cc1S(=O)(=O)N1CCCC1C(=O)N1CCCCCC1)OC(C)C(=O)N2,434.17552,[M-H]-,60.0,test,Cc1cc2c(cc1S(=O)(=O)N1CCCC1C(=O)N1CCCCCC1)OC(C)C(=O)N2 +543837,Cc1cc2c(cc1S(=O)(=O)N1CCCC1C(=O)N1CCCCCC1)OC(C)C(=O)N2,434.17552,[M-H]-,20.0,test,Cc1cc2c(cc1S(=O)(=O)N1CCCC1C(=O)N1CCCCCC1)OC(C)C(=O)N2 +543838,Cc1cc2c(cc1S(=O)(=O)N1CCCC1C(=O)N1CCCCCC1)OC(C)C(=O)N2,434.17552,[M-H]-,60.0,test,Cc1cc2c(cc1S(=O)(=O)N1CCCC1C(=O)N1CCCCCC1)OC(C)C(=O)N2 +543839,Cc1cc2c(cc1S(=O)(=O)N1CCCC1C(=O)N1CCCCCC1)OC(C)C(=O)N2,434.17552,[M-H]-,20.0,test,Cc1cc2c(cc1S(=O)(=O)N1CCCC1C(=O)N1CCCCCC1)OC(C)C(=O)N2 +543840,CCc1noc(NC(C)=O)c1-c1ccc(OC)c(S(=O)(=O)NC2CCCCCC2)c1,434.17552,[M-H]-,20.0,test,CCc1noc(NC(C)=O)c1-c1ccc(OC)c(S(=O)(=O)NC2CCCCCC2)c1 +543841,CCc1noc(NC(C)=O)c1-c1ccc(OC)c(S(=O)(=O)NC2CCCCCC2)c1,434.17552,[M-H]-,20.0,test,CCc1noc(NC(C)=O)c1-c1ccc(OC)c(S(=O)(=O)NC2CCCCCC2)c1 +543842,CCc1noc(NC(C)=O)c1-c1ccc(OC)c(S(=O)(=O)NC2CCCCCC2)c1,434.17552,[M-H]-,60.0,test,CCc1noc(NC(C)=O)c1-c1ccc(OC)c(S(=O)(=O)NC2CCCCCC2)c1 +543843,CCc1noc(NC(C)=O)c1-c1ccc(OC)c(S(=O)(=O)NC2CCCCCC2)c1,434.17552,[M-H]-,30.0,test,CCc1noc(NC(C)=O)c1-c1ccc(OC)c(S(=O)(=O)NC2CCCCCC2)c1 +543844,CCc1noc(NC(C)=O)c1-c1ccc(OC)c(S(=O)(=O)NC2CCCCCC2)c1,434.17552,[M-H]-,20.0,test,CCc1noc(NC(C)=O)c1-c1ccc(OC)c(S(=O)(=O)NC2CCCCCC2)c1 +543845,CCc1noc(NC(C)=O)c1-c1ccc(OC)c(S(=O)(=O)NC2CCCCCC2)c1,434.17552,[M-H]-,45.0,test,CCc1noc(NC(C)=O)c1-c1ccc(OC)c(S(=O)(=O)NC2CCCCCC2)c1 +543846,CCc1noc(NC(C)=O)c1-c1ccc(OC)c(S(=O)(=O)NC2CCCCCC2)c1,434.17552,[M-H]-,60.0,test,CCc1noc(NC(C)=O)c1-c1ccc(OC)c(S(=O)(=O)NC2CCCCCC2)c1 +543847,CCc1noc(NC(C)=O)c1-c1ccc(OC)c(S(=O)(=O)NC2CCCCCC2)c1,434.17552,[M-H]-,30.0,test,CCc1noc(NC(C)=O)c1-c1ccc(OC)c(S(=O)(=O)NC2CCCCCC2)c1 +543848,CCc1noc(NC(C)=O)c1-c1ccc(OC)c(S(=O)(=O)NC2CCCCCC2)c1,434.17552,[M-H]-,20.0,test,CCc1noc(NC(C)=O)c1-c1ccc(OC)c(S(=O)(=O)NC2CCCCCC2)c1 +543849,CCc1noc(NC(C)=O)c1-c1ccc(OC)c(S(=O)(=O)NC2CCCCCC2)c1,470.15219,[M+Cl]-,20.0,test,CCc1noc(NC(C)=O)c1-c1ccc(OC)c(S(=O)(=O)NC2CCCCCC2)c1 +543850,CCc1noc(NC(C)=O)c1-c1ccc(OC)c(S(=O)(=O)NC2CCCCCC2)c1,470.15219,[M+Cl]-,20.0,test,CCc1noc(NC(C)=O)c1-c1ccc(OC)c(S(=O)(=O)NC2CCCCCC2)c1 +543851,CCc1noc(NC(C)=O)c1-c1ccc(OC)c(S(=O)(=O)NC2CCCCCC2)c1,470.15219,[M+Cl]-,60.0,test,CCc1noc(NC(C)=O)c1-c1ccc(OC)c(S(=O)(=O)NC2CCCCCC2)c1 +543852,CCc1noc(NC(C)=O)c1-c1ccc(OC)c(S(=O)(=O)NC2CCCCCC2)c1,470.15219,[M+Cl]-,15.0,test,CCc1noc(NC(C)=O)c1-c1ccc(OC)c(S(=O)(=O)NC2CCCCCC2)c1 +543853,CCc1noc(NC(C)=O)c1-c1ccc(OC)c(S(=O)(=O)NC2CCCCCC2)c1,470.15219,[M+Cl]-,20.0,test,CCc1noc(NC(C)=O)c1-c1ccc(OC)c(S(=O)(=O)NC2CCCCCC2)c1 +543854,CCc1noc(NC(C)=O)c1-c1ccc(OC)c(S(=O)(=O)NC2CCCCCC2)c1,436.19007,[M+H]+,20.0,test,CCc1noc(NC(C)=O)c1-c1ccc(OC)c(S(=O)(=O)NC2CCCCCC2)c1 +543855,CCc1noc(NC(C)=O)c1-c1ccc(OC)c(S(=O)(=O)NC2CCCCCC2)c1,436.19007,[M+H]+,20.0,test,CCc1noc(NC(C)=O)c1-c1ccc(OC)c(S(=O)(=O)NC2CCCCCC2)c1 +543856,CCc1noc(NC(C)=O)c1-c1ccc(OC)c(S(=O)(=O)NC2CCCCCC2)c1,436.19007,[M+H]+,60.0,test,CCc1noc(NC(C)=O)c1-c1ccc(OC)c(S(=O)(=O)NC2CCCCCC2)c1 +543857,CCc1noc(NC(C)=O)c1-c1ccc(OC)c(S(=O)(=O)NC2CCCCCC2)c1,436.19007,[M+H]+,15.0,test,CCc1noc(NC(C)=O)c1-c1ccc(OC)c(S(=O)(=O)NC2CCCCCC2)c1 +543858,CCc1noc(NC(C)=O)c1-c1ccc(OC)c(S(=O)(=O)NC2CCCCCC2)c1,436.19007,[M+H]+,20.0,test,CCc1noc(NC(C)=O)c1-c1ccc(OC)c(S(=O)(=O)NC2CCCCCC2)c1 +543859,Cc1cc2c(cc1S(=O)(=O)N1CCCC1C(=O)N1CCCCCC1)OC(C)C(=O)N2,436.19007,[M+H]+,20.0,test,Cc1cc2c(cc1S(=O)(=O)N1CCCC1C(=O)N1CCCCCC1)OC(C)C(=O)N2 +543860,Cc1cc2c(cc1S(=O)(=O)N1CCCC1C(=O)N1CCCCCC1)OC(C)C(=O)N2,436.19007,[M+H]+,20.0,test,Cc1cc2c(cc1S(=O)(=O)N1CCCC1C(=O)N1CCCCCC1)OC(C)C(=O)N2 +543861,Cc1cc2c(cc1S(=O)(=O)N1CCCC1C(=O)N1CCCCCC1)OC(C)C(=O)N2,436.19007,[M+H]+,60.0,test,Cc1cc2c(cc1S(=O)(=O)N1CCCC1C(=O)N1CCCCCC1)OC(C)C(=O)N2 +543862,Cc1cc2c(cc1S(=O)(=O)N1CCCC1C(=O)N1CCCCCC1)OC(C)C(=O)N2,436.19007,[M+H]+,30.0,test,Cc1cc2c(cc1S(=O)(=O)N1CCCC1C(=O)N1CCCCCC1)OC(C)C(=O)N2 +543863,Cc1cc2c(cc1S(=O)(=O)N1CCCC1C(=O)N1CCCCCC1)OC(C)C(=O)N2,436.19007,[M+H]+,20.0,test,Cc1cc2c(cc1S(=O)(=O)N1CCCC1C(=O)N1CCCCCC1)OC(C)C(=O)N2 +543864,Cc1cc2c(cc1S(=O)(=O)N1CCCC1C(=O)N1CCCCCC1)OC(C)C(=O)N2,436.19007,[M+H]+,45.0,test,Cc1cc2c(cc1S(=O)(=O)N1CCCC1C(=O)N1CCCCCC1)OC(C)C(=O)N2 +543865,Cc1cc2c(cc1S(=O)(=O)N1CCCC1C(=O)N1CCCCCC1)OC(C)C(=O)N2,436.19007,[M+H]+,60.0,test,Cc1cc2c(cc1S(=O)(=O)N1CCCC1C(=O)N1CCCCCC1)OC(C)C(=O)N2 +543866,Cc1cc2c(cc1S(=O)(=O)N1CCCC1C(=O)N1CCCCCC1)OC(C)C(=O)N2,436.19007,[M+H]+,20.0,test,Cc1cc2c(cc1S(=O)(=O)N1CCCC1C(=O)N1CCCCCC1)OC(C)C(=O)N2 +543867,CCc1ccc(-n2cc(C(=O)N3CCC(N4CCCCC4)CC3)nn2)cc1,368.24449,[M+H]+,20.0,test,CCc1ccc(-n2cc(C(=O)N3CCC(N4CCCCC4)CC3)nn2)cc1 +543868,CCc1ccc(-n2cc(C(=O)N3CCC(N4CCCCC4)CC3)nn2)cc1,368.24449,[M+H]+,20.0,test,CCc1ccc(-n2cc(C(=O)N3CCC(N4CCCCC4)CC3)nn2)cc1 +543869,CCc1ccc(-n2cc(C(=O)N3CCC(N4CCCCC4)CC3)nn2)cc1,368.24449,[M+H]+,60.0,test,CCc1ccc(-n2cc(C(=O)N3CCC(N4CCCCC4)CC3)nn2)cc1 +543870,CCc1ccc(-n2cc(C(=O)N3CCC(N4CCCCC4)CC3)nn2)cc1,368.24449,[M+H]+,30.0,test,CCc1ccc(-n2cc(C(=O)N3CCC(N4CCCCC4)CC3)nn2)cc1 +543871,CCc1ccc(-n2cc(C(=O)N3CCC(N4CCCCC4)CC3)nn2)cc1,368.24449,[M+H]+,20.0,test,CCc1ccc(-n2cc(C(=O)N3CCC(N4CCCCC4)CC3)nn2)cc1 +543872,OC(CCN1CCCCC1)(c1ccccc1)C1CC2C=CC1C2,312.23219,[M+H]+,20.0,test,OC(CCN1CCCCC1)(c1ccccc1)C1CC2C=CC1C2 +543873,OC(CCN1CCCCC1)(c1ccccc1)C1CC2C=CC1C2,312.23219,[M+H]+,20.0,test,OC(CCN1CCCCC1)(c1ccccc1)C1CC2C=CC1C2 +543874,OC(CCN1CCCCC1)(c1ccccc1)C1CC2C=CC1C2,312.23219,[M+H]+,60.0,test,OC(CCN1CCCCC1)(c1ccccc1)C1CC2C=CC1C2 +543875,OC(CCN1CCCCC1)(c1ccccc1)C1CC2C=CC1C2,312.23219,[M+H]+,30.0,test,OC(CCN1CCCCC1)(c1ccccc1)C1CC2C=CC1C2 +543876,OC(CCN1CCCCC1)(c1ccccc1)C1CC2C=CC1C2,312.23219,[M+H]+,20.0,test,OC(CCN1CCCCC1)(c1ccccc1)C1CC2C=CC1C2 +543877,OC(CCN1CCCCC1)(c1ccccc1)C1CC2C=CC1C2,312.23219,[M+H]+,60.0,test,OC(CCN1CCCCC1)(c1ccccc1)C1CC2C=CC1C2 +543878,OC(CCN1CCCCC1)(c1ccccc1)C1CC2C=CC1C2,312.23219,[M+H]+,30.0,test,OC(CCN1CCCCC1)(c1ccccc1)C1CC2C=CC1C2 +543879,OC(CCN1CCCCC1)(c1ccccc1)C1CC2C=CC1C2,312.23219,[M+H]+,20.0,test,OC(CCN1CCCCC1)(c1ccccc1)C1CC2C=CC1C2 +543880,OC(CCN1CCCCC1)(c1ccccc1)C1CC2C=CC1C2,312.23219,[M+H]+,20.0,test,OC(CCN1CCCCC1)(c1ccccc1)C1CC2C=CC1C2 +543881,OC(CCN1CCCCC1)(c1ccccc1)C1CC2C=CC1C2,312.23219,[M+H]+,20.0,test,OC(CCN1CCCCC1)(c1ccccc1)C1CC2C=CC1C2 +543882,OC(CCN1CCCCC1)(c1ccccc1)C1CC2C=CC1C2,312.23219,[M+H]+,60.0,test,OC(CCN1CCCCC1)(c1ccccc1)C1CC2C=CC1C2 +543883,OC(CCN1CCCCC1)(c1ccccc1)C1CC2C=CC1C2,312.23219,[M+H]+,30.0,test,OC(CCN1CCCCC1)(c1ccccc1)C1CC2C=CC1C2 +543884,OC(CCN1CCCCC1)(c1ccccc1)C1CC2C=CC1C2,312.23219,[M+H]+,20.0,test,OC(CCN1CCCCC1)(c1ccccc1)C1CC2C=CC1C2 +543885,OC(CCN1CCCCC1)(c1ccccc1)C1CC2C=CC1C2,312.23219,[M+H]+,60.0,test,OC(CCN1CCCCC1)(c1ccccc1)C1CC2C=CC1C2 +543886,OC(CCN1CCCCC1)(c1ccccc1)C1CC2C=CC1C2,312.23219,[M+H]+,30.0,test,OC(CCN1CCCCC1)(c1ccccc1)C1CC2C=CC1C2 +543887,OC(CCN1CCCCC1)(c1ccccc1)C1CC2C=CC1C2,312.23219,[M+H]+,20.0,test,OC(CCN1CCCCC1)(c1ccccc1)C1CC2C=CC1C2 +543888,CCCC/C=C\CCCCCc1cc(=O)c2ccccc2n1C,312.23219,[M+H]+,20.0,test,CCCC/C=C\CCCCCc1cc(=O)c2ccccc2n1C +543889,CCCC/C=C\CCCCCc1cc(=O)c2ccccc2n1C,312.23219,[M+H]+,20.0,test,CCCC/C=C\CCCCCc1cc(=O)c2ccccc2n1C +543890,CCCC/C=C\CCCCCc1cc(=O)c2ccccc2n1C,312.23219,[M+H]+,60.0,test,CCCC/C=C\CCCCCc1cc(=O)c2ccccc2n1C +543891,CCCC/C=C\CCCCCc1cc(=O)c2ccccc2n1C,312.23219,[M+H]+,20.0,test,CCCC/C=C\CCCCCc1cc(=O)c2ccccc2n1C +543892,CCCC/C=C\CCCCCc1cc(=O)c2ccccc2n1C,312.23219,[M+H]+,60.0,test,CCCC/C=C\CCCCCc1cc(=O)c2ccccc2n1C +543893,CCCC/C=C\CCCCCc1cc(=O)c2ccccc2n1C,312.23219,[M+H]+,20.0,test,CCCC/C=C\CCCCCc1cc(=O)c2ccccc2n1C +543894,CN(C)CCCC(C)(O)C(Cc1ccccc1)c1ccccc1,294.22163,[M+H-H2O]+,20.0,test,CN(C)CCCC(C)(O)C(Cc1ccccc1)c1ccccc1 +543895,CN(C)CCCC(C)(O)C(Cc1ccccc1)c1ccccc1,294.22163,[M+H-H2O]+,20.0,test,CN(C)CCCC(C)(O)C(Cc1ccccc1)c1ccccc1 +543896,CN(C)CCCC(C)(O)C(Cc1ccccc1)c1ccccc1,294.22163,[M+H-H2O]+,60.0,test,CN(C)CCCC(C)(O)C(Cc1ccccc1)c1ccccc1 +543897,CN(C)CCCC(C)(O)C(Cc1ccccc1)c1ccccc1,294.22163,[M+H-H2O]+,30.0,test,CN(C)CCCC(C)(O)C(Cc1ccccc1)c1ccccc1 +543898,CN(C)CCCC(C)(O)C(Cc1ccccc1)c1ccccc1,294.22163,[M+H-H2O]+,20.0,test,CN(C)CCCC(C)(O)C(Cc1ccccc1)c1ccccc1 +543899,CN(C)CCCC(C)(O)C(Cc1ccccc1)c1ccccc1,312.23219,[M+H]+,20.0,test,CN(C)CCCC(C)(O)C(Cc1ccccc1)c1ccccc1 +543900,CN(C)CCCC(C)(O)C(Cc1ccccc1)c1ccccc1,312.23219,[M+H]+,20.0,test,CN(C)CCCC(C)(O)C(Cc1ccccc1)c1ccccc1 +543901,CN(C)CCCC(C)(O)C(Cc1ccccc1)c1ccccc1,312.23219,[M+H]+,60.0,test,CN(C)CCCC(C)(O)C(Cc1ccccc1)c1ccccc1 +543902,CN(C)CCCC(C)(O)C(Cc1ccccc1)c1ccccc1,312.23219,[M+H]+,30.0,test,CN(C)CCCC(C)(O)C(Cc1ccccc1)c1ccccc1 +543903,CN(C)CCCC(C)(O)C(Cc1ccccc1)c1ccccc1,312.23219,[M+H]+,20.0,test,CN(C)CCCC(C)(O)C(Cc1ccccc1)c1ccccc1 +543904,CN(C)CCCC(C)(O)C(Cc1ccccc1)c1ccccc1,312.23219,[M+H]+,60.0,test,CN(C)CCCC(C)(O)C(Cc1ccccc1)c1ccccc1 +543905,CN(C)CCCC(C)(O)C(Cc1ccccc1)c1ccccc1,312.23219,[M+H]+,30.0,test,CN(C)CCCC(C)(O)C(Cc1ccccc1)c1ccccc1 +543906,CN(C)CCCC(C)(O)C(Cc1ccccc1)c1ccccc1,312.23219,[M+H]+,20.0,test,CN(C)CCCC(C)(O)C(Cc1ccccc1)c1ccccc1 +543907,CC12CC(CN3CCOC4(CCS(=O)(=Nc5ccccc5)CC4)C3)(CO1)C2,391.20499,[M+H]+,20.0,test,CC12CC(CN3CCOC4(CCS(=O)(=Nc5ccccc5)CC4)C3)(CO1)C2 +543908,CC12CC(CN3CCOC4(CCS(=O)(=Nc5ccccc5)CC4)C3)(CO1)C2,391.20499,[M+H]+,20.0,test,CC12CC(CN3CCOC4(CCS(=O)(=Nc5ccccc5)CC4)C3)(CO1)C2 +543909,CC12CC(CN3CCOC4(CCS(=O)(=Nc5ccccc5)CC4)C3)(CO1)C2,391.20499,[M+H]+,60.0,test,CC12CC(CN3CCOC4(CCS(=O)(=Nc5ccccc5)CC4)C3)(CO1)C2 +543910,CC12CC(CN3CCOC4(CCS(=O)(=Nc5ccccc5)CC4)C3)(CO1)C2,391.20499,[M+H]+,20.0,test,CC12CC(CN3CCOC4(CCS(=O)(=Nc5ccccc5)CC4)C3)(CO1)C2 +543911,CC12CC(CN3CCOC4(CCS(=O)(=Nc5ccccc5)CC4)C3)(CO1)C2,391.20499,[M+H]+,45.0,test,CC12CC(CN3CCOC4(CCS(=O)(=Nc5ccccc5)CC4)C3)(CO1)C2 +543912,CC12CC(CN3CCOC4(CCS(=O)(=Nc5ccccc5)CC4)C3)(CO1)C2,391.20499,[M+H]+,60.0,test,CC12CC(CN3CCOC4(CCS(=O)(=Nc5ccccc5)CC4)C3)(CO1)C2 +543913,CC12CC(CN3CCOC4(CCS(=O)(=Nc5ccccc5)CC4)C3)(CO1)C2,391.20499,[M+H]+,20.0,test,CC12CC(CN3CCOC4(CCS(=O)(=Nc5ccccc5)CC4)C3)(CO1)C2 +543914,CC12CC(CN3CCOC4(CCS(=O)(=Nc5ccccc5)CC4)C3)(CO1)C2,391.20499,[M+H]+,45.0,test,CC12CC(CN3CCOC4(CCS(=O)(=Nc5ccccc5)CC4)C3)(CO1)C2 +543915,COc1ccccc1C1C(C(=O)NC(C)C)SCC(=O)N1C1CCCCC1,391.20499,[M+H]+,20.0,test,COc1ccccc1C1C(C(=O)NC(C)C)SCC(=O)N1C1CCCCC1 +543916,COc1ccccc1C1C(C(=O)NC(C)C)SCC(=O)N1C1CCCCC1,391.20499,[M+H]+,20.0,test,COc1ccccc1C1C(C(=O)NC(C)C)SCC(=O)N1C1CCCCC1 +543917,COc1ccccc1C1C(C(=O)NC(C)C)SCC(=O)N1C1CCCCC1,391.20499,[M+H]+,60.0,test,COc1ccccc1C1C(C(=O)NC(C)C)SCC(=O)N1C1CCCCC1 +543918,COc1ccccc1C1C(C(=O)NC(C)C)SCC(=O)N1C1CCCCC1,391.20499,[M+H]+,15.0,test,COc1ccccc1C1C(C(=O)NC(C)C)SCC(=O)N1C1CCCCC1 +543919,COc1ccccc1C1C(C(=O)NC(C)C)SCC(=O)N1C1CCCCC1,391.20499,[M+H]+,20.0,test,COc1ccccc1C1C(C(=O)NC(C)C)SCC(=O)N1C1CCCCC1 +543920,Cc1cc(C)c(C)c(S(=O)(=O)NCC2CCN(Cc3ccco3)CC2)c1C,391.20499,[M+H]+,20.0,test,Cc1cc(C)c(C)c(S(=O)(=O)NCC2CCN(Cc3ccco3)CC2)c1C +543921,Cc1cc(C)c(C)c(S(=O)(=O)NCC2CCN(Cc3ccco3)CC2)c1C,391.20499,[M+H]+,20.0,test,Cc1cc(C)c(C)c(S(=O)(=O)NCC2CCN(Cc3ccco3)CC2)c1C +543922,Cc1cc(C)c(C)c(S(=O)(=O)NCC2CCN(Cc3ccco3)CC2)c1C,391.20499,[M+H]+,60.0,test,Cc1cc(C)c(C)c(S(=O)(=O)NCC2CCN(Cc3ccco3)CC2)c1C +543923,Cc1cc(C)c(C)c(S(=O)(=O)NCC2CCN(Cc3ccco3)CC2)c1C,391.20499,[M+H]+,30.0,test,Cc1cc(C)c(C)c(S(=O)(=O)NCC2CCN(Cc3ccco3)CC2)c1C +543924,Cc1cc(C)c(C)c(S(=O)(=O)NCC2CCN(Cc3ccco3)CC2)c1C,391.20499,[M+H]+,20.0,test,Cc1cc(C)c(C)c(S(=O)(=O)NCC2CCN(Cc3ccco3)CC2)c1C +543925,Cc1cc(C)c(C)c(S(=O)(=O)NCC2CCN(Cc3ccco3)CC2)c1C,391.20499,[M+H]+,20.0,test,Cc1cc(C)c(C)c(S(=O)(=O)NCC2CCN(Cc3ccco3)CC2)c1C +543926,Cc1cc(C)c(C)c(S(=O)(=O)NCC2CCN(Cc3ccco3)CC2)c1C,391.20499,[M+H]+,60.0,test,Cc1cc(C)c(C)c(S(=O)(=O)NCC2CCN(Cc3ccco3)CC2)c1C +543927,Cc1cc(C)c(C)c(S(=O)(=O)NCC2CCN(Cc3ccco3)CC2)c1C,391.20499,[M+H]+,30.0,test,Cc1cc(C)c(C)c(S(=O)(=O)NCC2CCN(Cc3ccco3)CC2)c1C +543928,CC(C)S(=O)(=O)NC[C@H](C)c1ccc(-c2ccc(CCNS(C)(=O)=O)cc2)cc1,437.15742,[M-H]-,20.0,test,CC(C)S(=O)(=O)NC[C@H](C)c1ccc(-c2ccc(CCNS(C)(=O)=O)cc2)cc1 +543929,CC(C)S(=O)(=O)NC[C@H](C)c1ccc(-c2ccc(CCNS(C)(=O)=O)cc2)cc1,437.15742,[M-H]-,20.0,test,CC(C)S(=O)(=O)NC[C@H](C)c1ccc(-c2ccc(CCNS(C)(=O)=O)cc2)cc1 +543930,CC(C)S(=O)(=O)NC[C@H](C)c1ccc(-c2ccc(CCNS(C)(=O)=O)cc2)cc1,437.15742,[M-H]-,60.0,test,CC(C)S(=O)(=O)NC[C@H](C)c1ccc(-c2ccc(CCNS(C)(=O)=O)cc2)cc1 +543931,CC(C)S(=O)(=O)NC[C@H](C)c1ccc(-c2ccc(CCNS(C)(=O)=O)cc2)cc1,437.15742,[M-H]-,30.0,test,CC(C)S(=O)(=O)NC[C@H](C)c1ccc(-c2ccc(CCNS(C)(=O)=O)cc2)cc1 +543932,CC(C)S(=O)(=O)NC[C@H](C)c1ccc(-c2ccc(CCNS(C)(=O)=O)cc2)cc1,437.15742,[M-H]-,20.0,test,CC(C)S(=O)(=O)NC[C@H](C)c1ccc(-c2ccc(CCNS(C)(=O)=O)cc2)cc1 +543933,CC(C)S(=O)(=O)NC[C@H](C)c1ccc(-c2ccc(CCNS(C)(=O)=O)cc2)cc1,483.1629,[M+FA]-,20.0,test,CC(C)S(=O)(=O)NC[C@H](C)c1ccc(-c2ccc(CCNS(C)(=O)=O)cc2)cc1 +543934,CC(C)S(=O)(=O)NC[C@H](C)c1ccc(-c2ccc(CCNS(C)(=O)=O)cc2)cc1,483.1629,[M+FA]-,20.0,test,CC(C)S(=O)(=O)NC[C@H](C)c1ccc(-c2ccc(CCNS(C)(=O)=O)cc2)cc1 +543935,CC(C)S(=O)(=O)NC[C@H](C)c1ccc(-c2ccc(CCNS(C)(=O)=O)cc2)cc1,483.1629,[M+FA]-,60.0,test,CC(C)S(=O)(=O)NC[C@H](C)c1ccc(-c2ccc(CCNS(C)(=O)=O)cc2)cc1 +543936,CC(C)S(=O)(=O)NC[C@H](C)c1ccc(-c2ccc(CCNS(C)(=O)=O)cc2)cc1,483.1629,[M+FA]-,15.0,test,CC(C)S(=O)(=O)NC[C@H](C)c1ccc(-c2ccc(CCNS(C)(=O)=O)cc2)cc1 +543937,CC(C)S(=O)(=O)NC[C@H](C)c1ccc(-c2ccc(CCNS(C)(=O)=O)cc2)cc1,483.1629,[M+FA]-,20.0,test,CC(C)S(=O)(=O)NC[C@H](C)c1ccc(-c2ccc(CCNS(C)(=O)=O)cc2)cc1 +543938,CC(C)S(=O)(=O)NC[C@H](C)c1ccc(-c2ccc(CCNS(C)(=O)=O)cc2)cc1,456.19852,[M+NH4]+,20.0,test,CC(C)S(=O)(=O)NC[C@H](C)c1ccc(-c2ccc(CCNS(C)(=O)=O)cc2)cc1 +543939,CC(C)S(=O)(=O)NC[C@H](C)c1ccc(-c2ccc(CCNS(C)(=O)=O)cc2)cc1,456.19852,[M+NH4]+,20.0,test,CC(C)S(=O)(=O)NC[C@H](C)c1ccc(-c2ccc(CCNS(C)(=O)=O)cc2)cc1 +543940,CC(C)S(=O)(=O)NC[C@H](C)c1ccc(-c2ccc(CCNS(C)(=O)=O)cc2)cc1,456.19852,[M+NH4]+,60.0,test,CC(C)S(=O)(=O)NC[C@H](C)c1ccc(-c2ccc(CCNS(C)(=O)=O)cc2)cc1 +543941,CC(C)S(=O)(=O)NC[C@H](C)c1ccc(-c2ccc(CCNS(C)(=O)=O)cc2)cc1,456.19852,[M+NH4]+,30.0,test,CC(C)S(=O)(=O)NC[C@H](C)c1ccc(-c2ccc(CCNS(C)(=O)=O)cc2)cc1 +543942,CC(C)S(=O)(=O)NC[C@H](C)c1ccc(-c2ccc(CCNS(C)(=O)=O)cc2)cc1,456.19852,[M+NH4]+,20.0,test,CC(C)S(=O)(=O)NC[C@H](C)c1ccc(-c2ccc(CCNS(C)(=O)=O)cc2)cc1 +543943,O=C(NCc1nc2c(cc1)CCCC2)C1CCN(C(=O)N2CCCC2)CC1,371.24415,[M+H]+,20.0,test,O=C(NCc1ccc2c(n1)CCCC2)C1CCN(C(=O)N2CCCC2)CC1 +543944,O=C(NCc1nc2c(cc1)CCCC2)C1CCN(C(=O)N2CCCC2)CC1,371.24415,[M+H]+,20.0,test,O=C(NCc1ccc2c(n1)CCCC2)C1CCN(C(=O)N2CCCC2)CC1 +543945,O=C(NCc1nc2c(cc1)CCCC2)C1CCN(C(=O)N2CCCC2)CC1,371.24415,[M+H]+,60.0,test,O=C(NCc1ccc2c(n1)CCCC2)C1CCN(C(=O)N2CCCC2)CC1 +543946,O=C(NCc1nc2c(cc1)CCCC2)C1CCN(C(=O)N2CCCC2)CC1,371.24415,[M+H]+,20.0,test,O=C(NCc1ccc2c(n1)CCCC2)C1CCN(C(=O)N2CCCC2)CC1 +543947,O=C(NCc1nc2c(cc1)CCCC2)C1CCN(C(=O)N2CCCC2)CC1,371.24415,[M+H]+,45.0,test,O=C(NCc1ccc2c(n1)CCCC2)C1CCN(C(=O)N2CCCC2)CC1 +543948,O=C(NCc1nc2c(cc1)CCCC2)C1CCN(C(=O)N2CCCC2)CC1,371.24415,[M+H]+,60.0,test,O=C(NCc1ccc2c(n1)CCCC2)C1CCN(C(=O)N2CCCC2)CC1 +543949,O=C(NCc1nc2c(cc1)CCCC2)C1CCN(C(=O)N2CCCC2)CC1,371.24415,[M+H]+,20.0,test,O=C(NCc1ccc2c(n1)CCCC2)C1CCN(C(=O)N2CCCC2)CC1 +543950,O=C(NCc1nc2c(cc1)CCCC2)C1CCN(C(=O)N2CCCC2)CC1,371.24415,[M+H]+,45.0,test,O=C(NCc1ccc2c(n1)CCCC2)C1CCN(C(=O)N2CCCC2)CC1 +543951,COc1ccccc1N1CCC(N[C@@H]2CC(Cn3cccn3)C[C@H]2O)CC1,371.24415,[M+H]+,20.0,test,COc1ccccc1N1CCC(N[C@@H]2CC(Cn3cccn3)C[C@H]2O)CC1 +543952,COc1ccccc1N1CCC(N[C@@H]2CC(Cn3cccn3)C[C@H]2O)CC1,371.24415,[M+H]+,20.0,test,COc1ccccc1N1CCC(N[C@@H]2CC(Cn3cccn3)C[C@H]2O)CC1 +543953,COc1ccccc1N1CCC(N[C@@H]2CC(Cn3cccn3)C[C@H]2O)CC1,371.24415,[M+H]+,60.0,test,COc1ccccc1N1CCC(N[C@@H]2CC(Cn3cccn3)C[C@H]2O)CC1 +543954,COc1ccccc1N1CCC(N[C@@H]2CC(Cn3cccn3)C[C@H]2O)CC1,371.24415,[M+H]+,30.0,test,COc1ccccc1N1CCC(N[C@@H]2CC(Cn3cccn3)C[C@H]2O)CC1 +543955,COc1ccccc1N1CCC(N[C@@H]2CC(Cn3cccn3)C[C@H]2O)CC1,371.24415,[M+H]+,20.0,test,COc1ccccc1N1CCC(N[C@@H]2CC(Cn3cccn3)C[C@H]2O)CC1 +543956,COc1ccccc1N1CCC(N[C@@H]2CC(Cn3cccn3)C[C@H]2O)CC1,371.24415,[M+H]+,60.0,test,COc1ccccc1N1CCC(N[C@@H]2CC(Cn3cccn3)C[C@H]2O)CC1 +543957,COc1ccccc1N1CCC(N[C@@H]2CC(Cn3cccn3)C[C@H]2O)CC1,371.24415,[M+H]+,30.0,test,COc1ccccc1N1CCC(N[C@@H]2CC(Cn3cccn3)C[C@H]2O)CC1 +543958,COc1ccccc1N1CCC(N[C@@H]2CC(Cn3cccn3)C[C@H]2O)CC1,371.24415,[M+H]+,20.0,test,COc1ccccc1N1CCC(N[C@@H]2CC(Cn3cccn3)C[C@H]2O)CC1 +543959,CCCOc1nn(CCC)cc1C(=O)N1CCN(Cc2ccccc2)CC1,371.24415,[M+H]+,20.0,test,CCCOc1nn(CCC)cc1C(=O)N1CCN(Cc2ccccc2)CC1 +543960,CCCOc1nn(CCC)cc1C(=O)N1CCN(Cc2ccccc2)CC1,371.24415,[M+H]+,20.0,test,CCCOc1nn(CCC)cc1C(=O)N1CCN(Cc2ccccc2)CC1 +543961,CCCOc1nn(CCC)cc1C(=O)N1CCN(Cc2ccccc2)CC1,371.24415,[M+H]+,60.0,test,CCCOc1nn(CCC)cc1C(=O)N1CCN(Cc2ccccc2)CC1 +543962,CCCOc1nn(CCC)cc1C(=O)N1CCN(Cc2ccccc2)CC1,371.24415,[M+H]+,30.0,test,CCCOc1nn(CCC)cc1C(=O)N1CCN(Cc2ccccc2)CC1 +543963,CCCOc1nn(CCC)cc1C(=O)N1CCN(Cc2ccccc2)CC1,371.24415,[M+H]+,20.0,test,CCCOc1nn(CCC)cc1C(=O)N1CCN(Cc2ccccc2)CC1 +543964,CCCOc1nn(CCC)cc1C(=O)N1CCN(Cc2ccccc2)CC1,371.24415,[M+H]+,30.0,test,CCCOc1nn(CCC)cc1C(=O)N1CCN(Cc2ccccc2)CC1 +543965,CCCOc1nn(CCC)cc1C(=O)N1CCN(Cc2ccccc2)CC1,371.24415,[M+H]+,60.0,test,CCCOc1nn(CCC)cc1C(=O)N1CCN(Cc2ccccc2)CC1 +543966,CCCOc1nn(CCC)cc1C(=O)N1CCN(Cc2ccccc2)CC1,371.24415,[M+H]+,20.0,test,CCCOc1nn(CCC)cc1C(=O)N1CCN(Cc2ccccc2)CC1 +543967,Cc1c(C)oc(CN2CCC(CNC(=O)NCc3cc(CO)ccc3)CC2)n1,431.22999,[M+FA]-,20.0,test,Cc1nc(CN2CCC(CNC(=O)NCc3cccc(CO)c3)CC2)oc1C +543968,Cc1c(C)oc(CN2CCC(CNC(=O)NCc3cc(CO)ccc3)CC2)n1,431.22999,[M+FA]-,60.0,test,Cc1nc(CN2CCC(CNC(=O)NCc3cccc(CO)c3)CC2)oc1C +543969,Cc1c(C)oc(CN2CCC(CNC(=O)NCc3cc(CO)ccc3)CC2)n1,431.22999,[M+FA]-,15.0,test,Cc1nc(CN2CCC(CNC(=O)NCc3cccc(CO)c3)CC2)oc1C +543970,Cc1c(C)oc(CN2CCC(CNC(=O)NCc3cc(CO)ccc3)CC2)n1,431.22999,[M+FA]-,20.0,test,Cc1nc(CN2CCC(CNC(=O)NCc3cccc(CO)c3)CC2)oc1C +543971,CN(CC1CCN(C(=O)Nc2ccccc2)CC1)C(=O)CCN1CCCC1=O,385.22451,[M-H]-,20.0,test,CN(CC1CCN(C(=O)Nc2ccccc2)CC1)C(=O)CCN1CCCC1=O +543972,CN(CC1CCN(C(=O)Nc2ccccc2)CC1)C(=O)CCN1CCCC1=O,385.22451,[M-H]-,20.0,test,CN(CC1CCN(C(=O)Nc2ccccc2)CC1)C(=O)CCN1CCCC1=O +543973,CN(CC1CCN(C(=O)Nc2ccccc2)CC1)C(=O)CCN1CCCC1=O,385.22451,[M-H]-,60.0,test,CN(CC1CCN(C(=O)Nc2ccccc2)CC1)C(=O)CCN1CCCC1=O +543974,CN(CC1CCN(C(=O)Nc2ccccc2)CC1)C(=O)CCN1CCCC1=O,385.22451,[M-H]-,30.0,test,CN(CC1CCN(C(=O)Nc2ccccc2)CC1)C(=O)CCN1CCCC1=O +543975,CN(CC1CCN(C(=O)Nc2ccccc2)CC1)C(=O)CCN1CCCC1=O,385.22451,[M-H]-,20.0,test,CN(CC1CCN(C(=O)Nc2ccccc2)CC1)C(=O)CCN1CCCC1=O +543976,CN(CC1CCN(C(=O)Nc2ccccc2)CC1)C(=O)CCN1CCCC1=O,431.22999,[M+FA]-,20.0,test,CN(CC1CCN(C(=O)Nc2ccccc2)CC1)C(=O)CCN1CCCC1=O +543977,CN(CC1CCN(C(=O)Nc2ccccc2)CC1)C(=O)CCN1CCCC1=O,431.22999,[M+FA]-,20.0,test,CN(CC1CCN(C(=O)Nc2ccccc2)CC1)C(=O)CCN1CCCC1=O +543978,CN(CC1CCN(C(=O)Nc2ccccc2)CC1)C(=O)CCN1CCCC1=O,431.22999,[M+FA]-,60.0,test,CN(CC1CCN(C(=O)Nc2ccccc2)CC1)C(=O)CCN1CCCC1=O +543979,CN(CC1CCN(C(=O)Nc2ccccc2)CC1)C(=O)CCN1CCCC1=O,431.22999,[M+FA]-,15.0,test,CN(CC1CCN(C(=O)Nc2ccccc2)CC1)C(=O)CCN1CCCC1=O +543980,CN(CC1CCN(C(=O)Nc2ccccc2)CC1)C(=O)CCN1CCCC1=O,431.22999,[M+FA]-,20.0,test,CN(CC1CCN(C(=O)Nc2ccccc2)CC1)C(=O)CCN1CCCC1=O +543981,Cc1c(C)oc(CN2CCC(CNC(=O)NCc3cc(CO)ccc3)CC2)n1,387.23907,[M+H]+,20.0,test,Cc1nc(CN2CCC(CNC(=O)NCc3cccc(CO)c3)CC2)oc1C +543982,Cc1c(C)oc(CN2CCC(CNC(=O)NCc3cc(CO)ccc3)CC2)n1,387.23907,[M+H]+,20.0,test,Cc1nc(CN2CCC(CNC(=O)NCc3cccc(CO)c3)CC2)oc1C +543983,Cc1c(C)oc(CN2CCC(CNC(=O)NCc3cc(CO)ccc3)CC2)n1,387.23907,[M+H]+,60.0,test,Cc1nc(CN2CCC(CNC(=O)NCc3cccc(CO)c3)CC2)oc1C +543984,Cc1c(C)oc(CN2CCC(CNC(=O)NCc3cc(CO)ccc3)CC2)n1,387.23907,[M+H]+,30.0,test,Cc1nc(CN2CCC(CNC(=O)NCc3cccc(CO)c3)CC2)oc1C +543985,Cc1c(C)oc(CN2CCC(CNC(=O)NCc3cc(CO)ccc3)CC2)n1,387.23907,[M+H]+,20.0,test,Cc1nc(CN2CCC(CNC(=O)NCc3cccc(CO)c3)CC2)oc1C +543986,Cc1c(C)oc(CN2CCC(CNC(=O)NCc3cc(CO)ccc3)CC2)n1,387.23907,[M+H]+,60.0,test,Cc1nc(CN2CCC(CNC(=O)NCc3cccc(CO)c3)CC2)oc1C +543987,Cc1c(C)oc(CN2CCC(CNC(=O)NCc3cc(CO)ccc3)CC2)n1,387.23907,[M+H]+,30.0,test,Cc1nc(CN2CCC(CNC(=O)NCc3cccc(CO)c3)CC2)oc1C +543988,Cc1c(C)oc(CN2CCC(CNC(=O)NCc3cc(CO)ccc3)CC2)n1,387.23907,[M+H]+,20.0,test,Cc1nc(CN2CCC(CNC(=O)NCc3cccc(CO)c3)CC2)oc1C +543989,CN(CC1CCN(C(=O)Nc2ccccc2)CC1)C(=O)CCN1CCCC1=O,387.23907,[M+H]+,20.0,test,CN(CC1CCN(C(=O)Nc2ccccc2)CC1)C(=O)CCN1CCCC1=O +543990,CN(CC1CCN(C(=O)Nc2ccccc2)CC1)C(=O)CCN1CCCC1=O,387.23907,[M+H]+,20.0,test,CN(CC1CCN(C(=O)Nc2ccccc2)CC1)C(=O)CCN1CCCC1=O +543991,CN(CC1CCN(C(=O)Nc2ccccc2)CC1)C(=O)CCN1CCCC1=O,387.23907,[M+H]+,60.0,test,CN(CC1CCN(C(=O)Nc2ccccc2)CC1)C(=O)CCN1CCCC1=O +543992,CN(CC1CCN(C(=O)Nc2ccccc2)CC1)C(=O)CCN1CCCC1=O,387.23907,[M+H]+,30.0,test,CN(CC1CCN(C(=O)Nc2ccccc2)CC1)C(=O)CCN1CCCC1=O +543993,CN(CC1CCN(C(=O)Nc2ccccc2)CC1)C(=O)CCN1CCCC1=O,387.23907,[M+H]+,20.0,test,CN(CC1CCN(C(=O)Nc2ccccc2)CC1)C(=O)CCN1CCCC1=O +543994,CN(CC1CCN(C(=O)Nc2ccccc2)CC1)C(=O)CCN1CCCC1=O,387.23907,[M+H]+,60.0,test,CN(CC1CCN(C(=O)Nc2ccccc2)CC1)C(=O)CCN1CCCC1=O +543995,CN(CC1CCN(C(=O)Nc2ccccc2)CC1)C(=O)CCN1CCCC1=O,387.23907,[M+H]+,30.0,test,CN(CC1CCN(C(=O)Nc2ccccc2)CC1)C(=O)CCN1CCCC1=O +543996,CN(CC1CCN(C(=O)Nc2ccccc2)CC1)C(=O)CCN1CCCC1=O,387.23907,[M+H]+,20.0,test,CN(CC1CCN(C(=O)Nc2ccccc2)CC1)C(=O)CCN1CCCC1=O +543997,CN(CC1CCN(C(=O)Nc2ccccc2)CC1)C(=O)CCN1CCCC1=O,409.22101,[M+Na]+,45.0,test,CN(CC1CCN(C(=O)Nc2ccccc2)CC1)C(=O)CCN1CCCC1=O +543998,CN(CC1CCN(C(=O)Nc2ccccc2)CC1)C(=O)CCN1CCCC1=O,409.22101,[M+Na]+,45.0,test,CN(CC1CCN(C(=O)Nc2ccccc2)CC1)C(=O)CCN1CCCC1=O +543999,CN(CC1CCN(C(=O)Nc2ccccc2)CC1)C(=O)CCN1CCCC1=O,409.22101,[M+Na]+,20.0,test,CN(CC1CCN(C(=O)Nc2ccccc2)CC1)C(=O)CCN1CCCC1=O +544000,CN(CC1CCN(C(=O)Nc2ccccc2)CC1)C(=O)CCN1CCCC1=O,409.22101,[M+Na]+,60.0,test,CN(CC1CCN(C(=O)Nc2ccccc2)CC1)C(=O)CCN1CCCC1=O +544001,CN(CC1CCN(C(=O)Nc2ccccc2)CC1)C(=O)CCN1CCCC1=O,409.22101,[M+Na]+,45.0,test,CN(CC1CCN(C(=O)Nc2ccccc2)CC1)C(=O)CCN1CCCC1=O +544002,Cc1cc(-c2ccc(S(=O)(=O)N3CCC(C(=O)NC4CCCCCC4)CC3)o2)n[nH]1,433.1915,[M-H]-,20.0,test,Cc1cc(-c2ccc(S(=O)(=O)N3CCC(C(=O)NC4CCCCCC4)CC3)o2)n[nH]1 +544003,Cc1cc(-c2ccc(S(=O)(=O)N3CCC(C(=O)NC4CCCCCC4)CC3)o2)n[nH]1,433.1915,[M-H]-,20.0,test,Cc1cc(-c2ccc(S(=O)(=O)N3CCC(C(=O)NC4CCCCCC4)CC3)o2)n[nH]1 +544004,Cc1cc(-c2ccc(S(=O)(=O)N3CCC(C(=O)NC4CCCCCC4)CC3)o2)n[nH]1,433.1915,[M-H]-,45.0,test,Cc1cc(-c2ccc(S(=O)(=O)N3CCC(C(=O)NC4CCCCCC4)CC3)o2)n[nH]1 +544005,Cc1cc(-c2ccc(S(=O)(=O)N3CCC(C(=O)NC4CCCCCC4)CC3)o2)n[nH]1,433.1915,[M-H]-,60.0,test,Cc1cc(-c2ccc(S(=O)(=O)N3CCC(C(=O)NC4CCCCCC4)CC3)o2)n[nH]1 +544006,Cc1cc(-c2ccc(S(=O)(=O)N3CCC(C(=O)NC4CCCCCC4)CC3)o2)n[nH]1,433.1915,[M-H]-,20.0,test,Cc1cc(-c2ccc(S(=O)(=O)N3CCC(C(=O)NC4CCCCCC4)CC3)o2)n[nH]1 +544007,Cc1cc(-c2ccc(S(=O)(=O)N3CCC(C(=O)NC4CCCCCC4)CC3)o2)n[nH]1,433.1915,[M-H]-,60.0,test,Cc1cc(-c2ccc(S(=O)(=O)N3CCC(C(=O)NC4CCCCCC4)CC3)o2)n[nH]1 +544008,Cc1cc(-c2ccc(S(=O)(=O)N3CCC(C(=O)NC4CCCCCC4)CC3)o2)n[nH]1,433.1915,[M-H]-,45.0,test,Cc1cc(-c2ccc(S(=O)(=O)N3CCC(C(=O)NC4CCCCCC4)CC3)o2)n[nH]1 +544009,Cc1cc(-c2ccc(S(=O)(=O)N3CCC(C(=O)NC4CCCCCC4)CC3)o2)n[nH]1,433.1915,[M-H]-,20.0,test,Cc1cc(-c2ccc(S(=O)(=O)N3CCC(C(=O)NC4CCCCCC4)CC3)o2)n[nH]1 +544010,Cc1cc(-c2ccc(S(=O)(=O)N3CCC(C(=O)NC4CCCCCC4)CC3)o2)n[nH]1,469.16818,[M+Cl]-,20.0,test,Cc1cc(-c2ccc(S(=O)(=O)N3CCC(C(=O)NC4CCCCCC4)CC3)o2)n[nH]1 +544011,Cc1cc(-c2ccc(S(=O)(=O)N3CCC(C(=O)NC4CCCCCC4)CC3)o2)n[nH]1,469.16818,[M+Cl]-,20.0,test,Cc1cc(-c2ccc(S(=O)(=O)N3CCC(C(=O)NC4CCCCCC4)CC3)o2)n[nH]1 +544012,Cc1cc(-c2ccc(S(=O)(=O)N3CCC(C(=O)NC4CCCCCC4)CC3)o2)n[nH]1,469.16818,[M+Cl]-,60.0,test,Cc1cc(-c2ccc(S(=O)(=O)N3CCC(C(=O)NC4CCCCCC4)CC3)o2)n[nH]1 +544013,Cc1cc(-c2ccc(S(=O)(=O)N3CCC(C(=O)NC4CCCCCC4)CC3)o2)n[nH]1,469.16818,[M+Cl]-,15.0,test,Cc1cc(-c2ccc(S(=O)(=O)N3CCC(C(=O)NC4CCCCCC4)CC3)o2)n[nH]1 +544014,Cc1cc(-c2ccc(S(=O)(=O)N3CCC(C(=O)NC4CCCCCC4)CC3)o2)n[nH]1,469.16818,[M+Cl]-,20.0,test,Cc1cc(-c2ccc(S(=O)(=O)N3CCC(C(=O)NC4CCCCCC4)CC3)o2)n[nH]1 +544015,Cc1cc(-c2ccc(S(=O)(=O)N3CCC(C(=O)NC4CCCCCC4)CC3)o2)n[nH]1,479.19698,[M+FA]-,20.0,test,Cc1cc(-c2ccc(S(=O)(=O)N3CCC(C(=O)NC4CCCCCC4)CC3)o2)n[nH]1 +544016,Cc1cc(-c2ccc(S(=O)(=O)N3CCC(C(=O)NC4CCCCCC4)CC3)o2)n[nH]1,479.19698,[M+FA]-,20.0,test,Cc1cc(-c2ccc(S(=O)(=O)N3CCC(C(=O)NC4CCCCCC4)CC3)o2)n[nH]1 +544017,Cc1cc(-c2ccc(S(=O)(=O)N3CCC(C(=O)NC4CCCCCC4)CC3)o2)n[nH]1,479.19698,[M+FA]-,60.0,test,Cc1cc(-c2ccc(S(=O)(=O)N3CCC(C(=O)NC4CCCCCC4)CC3)o2)n[nH]1 +544018,Cc1cc(-c2ccc(S(=O)(=O)N3CCC(C(=O)NC4CCCCCC4)CC3)o2)n[nH]1,479.19698,[M+FA]-,30.0,test,Cc1cc(-c2ccc(S(=O)(=O)N3CCC(C(=O)NC4CCCCCC4)CC3)o2)n[nH]1 +544019,Cc1cc(-c2ccc(S(=O)(=O)N3CCC(C(=O)NC4CCCCCC4)CC3)o2)n[nH]1,479.19698,[M+FA]-,20.0,test,Cc1cc(-c2ccc(S(=O)(=O)N3CCC(C(=O)NC4CCCCCC4)CC3)o2)n[nH]1 +544020,Cc1cc(-c2ccc(S(=O)(=O)N3CCC(C(=O)NC4CCCCCC4)CC3)o2)n[nH]1,435.20605,[M+H]+,20.0,test,Cc1cc(-c2ccc(S(=O)(=O)N3CCC(C(=O)NC4CCCCCC4)CC3)o2)n[nH]1 +544021,Cc1cc(-c2ccc(S(=O)(=O)N3CCC(C(=O)NC4CCCCCC4)CC3)o2)n[nH]1,435.20605,[M+H]+,20.0,test,Cc1cc(-c2ccc(S(=O)(=O)N3CCC(C(=O)NC4CCCCCC4)CC3)o2)n[nH]1 +544022,Cc1cc(-c2ccc(S(=O)(=O)N3CCC(C(=O)NC4CCCCCC4)CC3)o2)n[nH]1,435.20605,[M+H]+,60.0,test,Cc1cc(-c2ccc(S(=O)(=O)N3CCC(C(=O)NC4CCCCCC4)CC3)o2)n[nH]1 +544023,Cc1cc(-c2ccc(S(=O)(=O)N3CCC(C(=O)NC4CCCCCC4)CC3)o2)n[nH]1,435.20605,[M+H]+,30.0,test,Cc1cc(-c2ccc(S(=O)(=O)N3CCC(C(=O)NC4CCCCCC4)CC3)o2)n[nH]1 +544024,Cc1cc(-c2ccc(S(=O)(=O)N3CCC(C(=O)NC4CCCCCC4)CC3)o2)n[nH]1,435.20605,[M+H]+,20.0,test,Cc1cc(-c2ccc(S(=O)(=O)N3CCC(C(=O)NC4CCCCCC4)CC3)o2)n[nH]1 +544025,Cc1cc(-c2ccc(S(=O)(=O)N3CCC(C(=O)NC4CCCCCC4)CC3)o2)n[nH]1,435.20605,[M+H]+,20.0,test,Cc1cc(-c2ccc(S(=O)(=O)N3CCC(C(=O)NC4CCCCCC4)CC3)o2)n[nH]1 +544026,Cc1cc(-c2ccc(S(=O)(=O)N3CCC(C(=O)NC4CCCCCC4)CC3)o2)n[nH]1,435.20605,[M+H]+,30.0,test,Cc1cc(-c2ccc(S(=O)(=O)N3CCC(C(=O)NC4CCCCCC4)CC3)o2)n[nH]1 +544027,Cc1cc(-c2ccc(S(=O)(=O)N3CCC(C(=O)NC4CCCCCC4)CC3)o2)n[nH]1,435.20605,[M+H]+,60.0,test,Cc1cc(-c2ccc(S(=O)(=O)N3CCC(C(=O)NC4CCCCCC4)CC3)o2)n[nH]1 +544028,CCOc1ccc(-n2nnnc2CN2CCN(C(=O)NC3CCCCC3)CC2)cc1,458.25213,[M+FA]-,20.0,test,CCOc1ccc(-n2nnnc2CN2CCN(C(=O)NC3CCCCC3)CC2)cc1 +544029,CCOc1ccc(-n2nnnc2CN2CCN(C(=O)NC3CCCCC3)CC2)cc1,458.25213,[M+FA]-,15.0,test,CCOc1ccc(-n2nnnc2CN2CCN(C(=O)NC3CCCCC3)CC2)cc1 +544030,CCOc1ccc(-n2nnnc2CN2CCN(C(=O)NC3CCCCC3)CC2)cc1,458.25213,[M+FA]-,15.0,test,CCOc1ccc(-n2nnnc2CN2CCN(C(=O)NC3CCCCC3)CC2)cc1 +544031,CCOc1ccc(-n2nnnc2CN2CCN(C(=O)NC3CCCCC3)CC2)cc1,458.25213,[M+FA]-,60.0,test,CCOc1ccc(-n2nnnc2CN2CCN(C(=O)NC3CCCCC3)CC2)cc1 +544032,CCOc1ccc(-n2nnnc2CN2CCN(C(=O)NC3CCCCC3)CC2)cc1,458.25213,[M+FA]-,20.0,test,CCOc1ccc(-n2nnnc2CN2CCN(C(=O)NC3CCCCC3)CC2)cc1 +544033,CCOc1ccc(-n2nnnc2CN2CCN(C(=O)NC3CCCCC3)CC2)cc1,414.2612,[M+H]+,20.0,test,CCOc1ccc(-n2nnnc2CN2CCN(C(=O)NC3CCCCC3)CC2)cc1 +544034,CCOc1ccc(-n2nnnc2CN2CCN(C(=O)NC3CCCCC3)CC2)cc1,414.2612,[M+H]+,20.0,test,CCOc1ccc(-n2nnnc2CN2CCN(C(=O)NC3CCCCC3)CC2)cc1 +544035,CCOc1ccc(-n2nnnc2CN2CCN(C(=O)NC3CCCCC3)CC2)cc1,414.2612,[M+H]+,60.0,test,CCOc1ccc(-n2nnnc2CN2CCN(C(=O)NC3CCCCC3)CC2)cc1 +544036,CCOc1ccc(-n2nnnc2CN2CCN(C(=O)NC3CCCCC3)CC2)cc1,414.2612,[M+H]+,15.0,test,CCOc1ccc(-n2nnnc2CN2CCN(C(=O)NC3CCCCC3)CC2)cc1 +544037,CCOc1ccc(-n2nnnc2CN2CCN(C(=O)NC3CCCCC3)CC2)cc1,414.2612,[M+H]+,20.0,test,CCOc1ccc(-n2nnnc2CN2CCN(C(=O)NC3CCCCC3)CC2)cc1 +544038,CC(Oc1cc(F)ccc1)C(=O)N1CCC(N2CCN(C(C)C)CC2)CC1,378.25513,[M+H]+,20.0,test,CC(Oc1cccc(F)c1)C(=O)N1CCC(N2CCN(C(C)C)CC2)CC1 +544039,CC(Oc1cc(F)ccc1)C(=O)N1CCC(N2CCN(C(C)C)CC2)CC1,378.25513,[M+H]+,20.0,test,CC(Oc1cccc(F)c1)C(=O)N1CCC(N2CCN(C(C)C)CC2)CC1 +544040,CC(Oc1cc(F)ccc1)C(=O)N1CCC(N2CCN(C(C)C)CC2)CC1,378.25513,[M+H]+,60.0,test,CC(Oc1cccc(F)c1)C(=O)N1CCC(N2CCN(C(C)C)CC2)CC1 +544041,CC(Oc1cc(F)ccc1)C(=O)N1CCC(N2CCN(C(C)C)CC2)CC1,378.25513,[M+H]+,20.0,test,CC(Oc1cccc(F)c1)C(=O)N1CCC(N2CCN(C(C)C)CC2)CC1 +544042,CC(Oc1cc(F)ccc1)C(=O)N1CCC(N2CCN(C(C)C)CC2)CC1,378.25513,[M+H]+,45.0,test,CC(Oc1cccc(F)c1)C(=O)N1CCC(N2CCN(C(C)C)CC2)CC1 +544043,CC(Oc1cc(F)ccc1)C(=O)N1CCC(N2CCN(C(C)C)CC2)CC1,378.25513,[M+H]+,60.0,test,CC(Oc1cccc(F)c1)C(=O)N1CCC(N2CCN(C(C)C)CC2)CC1 +544044,CC(Oc1cc(F)ccc1)C(=O)N1CCC(N2CCN(C(C)C)CC2)CC1,378.25513,[M+H]+,20.0,test,CC(Oc1cccc(F)c1)C(=O)N1CCC(N2CCN(C(C)C)CC2)CC1 +544045,CC(Oc1cc(F)ccc1)C(=O)N1CCC(N2CCN(C(C)C)CC2)CC1,378.25513,[M+H]+,45.0,test,CC(Oc1cccc(F)c1)C(=O)N1CCC(N2CCN(C(C)C)CC2)CC1 +544046,CCC(=O)N1CCN(c2nc3c(CC(C(=O)N4CCC(C)CC4)CC3)s2)CC1,405.23187,[M+H]+,20.0,test,CCC(=O)N1CCN(c2nc3c(s2)CC(C(=O)N2CCC(C)CC2)CC3)CC1 +544047,CCC(=O)N1CCN(c2nc3c(CC(C(=O)N4CCC(C)CC4)CC3)s2)CC1,405.23187,[M+H]+,20.0,test,CCC(=O)N1CCN(c2nc3c(s2)CC(C(=O)N2CCC(C)CC2)CC3)CC1 +544048,CCC(=O)N1CCN(c2nc3c(CC(C(=O)N4CCC(C)CC4)CC3)s2)CC1,405.23187,[M+H]+,60.0,test,CCC(=O)N1CCN(c2nc3c(s2)CC(C(=O)N2CCC(C)CC2)CC3)CC1 +544049,CCC(=O)N1CCN(c2nc3c(CC(C(=O)N4CCC(C)CC4)CC3)s2)CC1,405.23187,[M+H]+,20.0,test,CCC(=O)N1CCN(c2nc3c(s2)CC(C(=O)N2CCC(C)CC2)CC3)CC1 +544050,CCC(=O)N1CCN(c2nc3c(CC(C(=O)N4CCC(C)CC4)CC3)s2)CC1,405.23187,[M+H]+,45.0,test,CCC(=O)N1CCN(c2nc3c(s2)CC(C(=O)N2CCC(C)CC2)CC3)CC1 +544051,CCC(=O)N1CCN(c2nc3c(CC(C(=O)N4CCC(C)CC4)CC3)s2)CC1,405.23187,[M+H]+,60.0,test,CCC(=O)N1CCN(c2nc3c(s2)CC(C(=O)N2CCC(C)CC2)CC3)CC1 +544052,CCC(=O)N1CCN(c2nc3c(CC(C(=O)N4CCC(C)CC4)CC3)s2)CC1,405.23187,[M+H]+,20.0,test,CCC(=O)N1CCN(c2nc3c(s2)CC(C(=O)N2CCC(C)CC2)CC3)CC1 +544053,CCC(=O)N1CCN(c2nc3c(CC(C(=O)N4CCC(C)CC4)CC3)s2)CC1,405.23187,[M+H]+,45.0,test,CCC(=O)N1CCN(c2nc3c(s2)CC(C(=O)N2CCC(C)CC2)CC3)CC1 +544054,CCC(=O)N1CCN(c2nc3c(s2)CC(C(=O)N2CCC(C)CC2)CC3)CC1,405.23187,[M+H]+,20.0,test,CCC(=O)N1CCN(c2nc3c(s2)CC(C(=O)N2CCC(C)CC2)CC3)CC1 +544055,CCC(=O)N1CCN(c2nc3c(s2)CC(C(=O)N2CCC(C)CC2)CC3)CC1,405.23187,[M+H]+,20.0,test,CCC(=O)N1CCN(c2nc3c(s2)CC(C(=O)N2CCC(C)CC2)CC3)CC1 +544056,CCC(=O)N1CCN(c2nc3c(s2)CC(C(=O)N2CCC(C)CC2)CC3)CC1,405.23187,[M+H]+,45.0,test,CCC(=O)N1CCN(c2nc3c(s2)CC(C(=O)N2CCC(C)CC2)CC3)CC1 +544057,CCC(=O)N1CCN(c2nc3c(s2)CC(C(=O)N2CCC(C)CC2)CC3)CC1,405.23187,[M+H]+,60.0,test,CCC(=O)N1CCN(c2nc3c(s2)CC(C(=O)N2CCC(C)CC2)CC3)CC1 +544058,CCC(=O)N1CCN(c2nc3c(s2)CC(C(=O)N2CCC(C)CC2)CC3)CC1,405.23187,[M+H]+,20.0,test,CCC(=O)N1CCN(c2nc3c(s2)CC(C(=O)N2CCC(C)CC2)CC3)CC1 +544059,CCC(=O)N1CCN(c2nc3c(s2)CC(C(=O)N2CCC(C)CC2)CC3)CC1,405.23187,[M+H]+,45.0,test,CCC(=O)N1CCN(c2nc3c(s2)CC(C(=O)N2CCC(C)CC2)CC3)CC1 +544060,CCC(=O)N1CCN(c2nc3c(s2)CC(C(=O)N2CCC(C)CC2)CC3)CC1,405.23187,[M+H]+,60.0,test,CCC(=O)N1CCN(c2nc3c(s2)CC(C(=O)N2CCC(C)CC2)CC3)CC1 +544061,CCC(=O)N1CCN(c2nc3c(s2)CC(C(=O)N2CCC(C)CC2)CC3)CC1,405.23187,[M+H]+,20.0,test,CCC(=O)N1CCN(c2nc3c(s2)CC(C(=O)N2CCC(C)CC2)CC3)CC1 +544062,CC(C)CN1CCCC(C(=O)NCC(Nc2ncnn3cccc23)C2CC2)C1,383.25648,[M-H]-,20.0,test,CC(C)CN1CCCC(C(=O)NCC(Nc2ncnn3cccc23)C2CC2)C1 +544063,CC(C)CN1CCCC(C(=O)NCC(Nc2ncnn3cccc23)C2CC2)C1,383.25648,[M-H]-,20.0,test,CC(C)CN1CCCC(C(=O)NCC(Nc2ncnn3cccc23)C2CC2)C1 +544064,CC(C)CN1CCCC(C(=O)NCC(Nc2ncnn3cccc23)C2CC2)C1,383.25648,[M-H]-,60.0,test,CC(C)CN1CCCC(C(=O)NCC(Nc2ncnn3cccc23)C2CC2)C1 +544065,CC(C)CN1CCCC(C(=O)NCC(Nc2ncnn3cccc23)C2CC2)C1,383.25648,[M-H]-,20.0,test,CC(C)CN1CCCC(C(=O)NCC(Nc2ncnn3cccc23)C2CC2)C1 +544066,CC(C)CN1CCCC(C(=O)NCC(Nc2ncnn3cccc23)C2CC2)C1,383.25648,[M-H]-,45.0,test,CC(C)CN1CCCC(C(=O)NCC(Nc2ncnn3cccc23)C2CC2)C1 +544067,CC(C)CN1CCCC(C(=O)NCC(Nc2ncnn3cccc23)C2CC2)C1,383.25648,[M-H]-,60.0,test,CC(C)CN1CCCC(C(=O)NCC(Nc2ncnn3cccc23)C2CC2)C1 +544068,CC(C)CN1CCCC(C(=O)NCC(Nc2ncnn3cccc23)C2CC2)C1,383.25648,[M-H]-,20.0,test,CC(C)CN1CCCC(C(=O)NCC(Nc2ncnn3cccc23)C2CC2)C1 +544069,CC(C)CN1CCCC(C(=O)NCC(Nc2ncnn3cccc23)C2CC2)C1,383.25648,[M-H]-,45.0,test,CC(C)CN1CCCC(C(=O)NCC(Nc2ncnn3cccc23)C2CC2)C1 +544070,CC(C)CN1CCCC(C(=O)NCC(Nc2ncnn3cccc23)C2CC2)C1,419.23316,[M+Cl]-,15.0,test,CC(C)CN1CCCC(C(=O)NCC(Nc2ncnn3cccc23)C2CC2)C1 +544071,CC(C)CN1CCCC(C(=O)NCC(Nc2ncnn3cccc23)C2CC2)C1,419.23316,[M+Cl]-,15.0,test,CC(C)CN1CCCC(C(=O)NCC(Nc2ncnn3cccc23)C2CC2)C1 +544072,CC(C)CN1CCCC(C(=O)NCC(Nc2ncnn3cccc23)C2CC2)C1,419.23316,[M+Cl]-,60.0,test,CC(C)CN1CCCC(C(=O)NCC(Nc2ncnn3cccc23)C2CC2)C1 +544073,CC(C)CN1CCCC(C(=O)NCC(Nc2ncnn3cccc23)C2CC2)C1,419.23316,[M+Cl]-,15.0,test,CC(C)CN1CCCC(C(=O)NCC(Nc2ncnn3cccc23)C2CC2)C1 +544074,CC(C)CN1CCCC(C(=O)NCC(Nc2ncnn3cccc23)C2CC2)C1,429.26196,[M+FA]-,20.0,test,CC(C)CN1CCCC(C(=O)NCC(Nc2ncnn3cccc23)C2CC2)C1 +544075,CC(C)CN1CCCC(C(=O)NCC(Nc2ncnn3cccc23)C2CC2)C1,429.26196,[M+FA]-,20.0,test,CC(C)CN1CCCC(C(=O)NCC(Nc2ncnn3cccc23)C2CC2)C1 +544076,CC(C)CN1CCCC(C(=O)NCC(Nc2ncnn3cccc23)C2CC2)C1,429.26196,[M+FA]-,60.0,test,CC(C)CN1CCCC(C(=O)NCC(Nc2ncnn3cccc23)C2CC2)C1 +544077,CC(C)CN1CCCC(C(=O)NCC(Nc2ncnn3cccc23)C2CC2)C1,429.26196,[M+FA]-,15.0,test,CC(C)CN1CCCC(C(=O)NCC(Nc2ncnn3cccc23)C2CC2)C1 +544078,CC(C)CN1CCCC(C(=O)NCC(Nc2ncnn3cccc23)C2CC2)C1,429.26196,[M+FA]-,20.0,test,CC(C)CN1CCCC(C(=O)NCC(Nc2ncnn3cccc23)C2CC2)C1 +544079,CCc1cc(N2CCCC(Nc3nc(C(C)(C)C)nc(COC)c3)C2)ncn1,429.26196,[M+FA]-,20.0,test,CCc1cc(N2CCCC(Nc3cc(COC)nc(C(C)(C)C)n3)C2)ncn1 +544080,CCc1cc(N2CCCC(Nc3nc(C(C)(C)C)nc(COC)c3)C2)ncn1,429.26196,[M+FA]-,20.0,test,CCc1cc(N2CCCC(Nc3cc(COC)nc(C(C)(C)C)n3)C2)ncn1 +544081,CCc1cc(N2CCCC(Nc3nc(C(C)(C)C)nc(COC)c3)C2)ncn1,429.26196,[M+FA]-,60.0,test,CCc1cc(N2CCCC(Nc3cc(COC)nc(C(C)(C)C)n3)C2)ncn1 +544082,CCc1cc(N2CCCC(Nc3nc(C(C)(C)C)nc(COC)c3)C2)ncn1,429.26196,[M+FA]-,15.0,test,CCc1cc(N2CCCC(Nc3cc(COC)nc(C(C)(C)C)n3)C2)ncn1 +544083,CCc1cc(N2CCCC(Nc3nc(C(C)(C)C)nc(COC)c3)C2)ncn1,429.26196,[M+FA]-,20.0,test,CCc1cc(N2CCCC(Nc3cc(COC)nc(C(C)(C)C)n3)C2)ncn1 +544084,CCc1cc(N2CCCC(Nc3nc(C(C)(C)C)nc(COC)c3)C2)ncn1,385.27104,[M+H]+,20.0,test,CCc1cc(N2CCCC(Nc3cc(COC)nc(C(C)(C)C)n3)C2)ncn1 +544085,CCc1cc(N2CCCC(Nc3nc(C(C)(C)C)nc(COC)c3)C2)ncn1,385.27104,[M+H]+,20.0,test,CCc1cc(N2CCCC(Nc3cc(COC)nc(C(C)(C)C)n3)C2)ncn1 +544086,CCc1cc(N2CCCC(Nc3nc(C(C)(C)C)nc(COC)c3)C2)ncn1,385.27104,[M+H]+,60.0,test,CCc1cc(N2CCCC(Nc3cc(COC)nc(C(C)(C)C)n3)C2)ncn1 +544087,CCc1cc(N2CCCC(Nc3nc(C(C)(C)C)nc(COC)c3)C2)ncn1,385.27104,[M+H]+,20.0,test,CCc1cc(N2CCCC(Nc3cc(COC)nc(C(C)(C)C)n3)C2)ncn1 +544088,CCc1cc(N2CCCC(Nc3nc(C(C)(C)C)nc(COC)c3)C2)ncn1,385.27104,[M+H]+,45.0,test,CCc1cc(N2CCCC(Nc3cc(COC)nc(C(C)(C)C)n3)C2)ncn1 +544089,CCc1cc(N2CCCC(Nc3nc(C(C)(C)C)nc(COC)c3)C2)ncn1,385.27104,[M+H]+,60.0,test,CCc1cc(N2CCCC(Nc3cc(COC)nc(C(C)(C)C)n3)C2)ncn1 +544090,CCc1cc(N2CCCC(Nc3nc(C(C)(C)C)nc(COC)c3)C2)ncn1,385.27104,[M+H]+,20.0,test,CCc1cc(N2CCCC(Nc3cc(COC)nc(C(C)(C)C)n3)C2)ncn1 +544091,CCc1cc(N2CCCC(Nc3nc(C(C)(C)C)nc(COC)c3)C2)ncn1,385.27104,[M+H]+,45.0,test,CCc1cc(N2CCCC(Nc3cc(COC)nc(C(C)(C)C)n3)C2)ncn1 +544092,CC(C)CN1CCCC(C(=O)NCC(Nc2ncnn3cccc23)C2CC2)C1,385.27104,[M+H]+,20.0,test,CC(C)CN1CCCC(C(=O)NCC(Nc2ncnn3cccc23)C2CC2)C1 +544093,CC(C)CN1CCCC(C(=O)NCC(Nc2ncnn3cccc23)C2CC2)C1,385.27104,[M+H]+,20.0,test,CC(C)CN1CCCC(C(=O)NCC(Nc2ncnn3cccc23)C2CC2)C1 +544094,CC(C)CN1CCCC(C(=O)NCC(Nc2ncnn3cccc23)C2CC2)C1,385.27104,[M+H]+,60.0,test,CC(C)CN1CCCC(C(=O)NCC(Nc2ncnn3cccc23)C2CC2)C1 +544095,CC(C)CN1CCCC(C(=O)NCC(Nc2ncnn3cccc23)C2CC2)C1,385.27104,[M+H]+,15.0,test,CC(C)CN1CCCC(C(=O)NCC(Nc2ncnn3cccc23)C2CC2)C1 +544096,CC(C)CN1CCCC(C(=O)NCC(Nc2ncnn3cccc23)C2CC2)C1,385.27104,[M+H]+,20.0,test,CC(C)CN1CCCC(C(=O)NCC(Nc2ncnn3cccc23)C2CC2)C1 +544097,CC(C)CN1CCCC(C(=O)NCC(Nc2ncnn3cccc23)C2CC2)C1,385.27104,[M+H]+,45.0,test,CC(C)CN1CCCC(C(=O)NCC(Nc2ncnn3cccc23)C2CC2)C1 +544098,CC(C)CN1CCCC(C(=O)NCC(Nc2ncnn3cccc23)C2CC2)C1,385.27104,[M+H]+,60.0,test,CC(C)CN1CCCC(C(=O)NCC(Nc2ncnn3cccc23)C2CC2)C1 +544099,CC(C)CN1CCCC(C(=O)NCC(Nc2ncnn3cccc23)C2CC2)C1,385.27104,[M+H]+,20.0,test,CC(C)CN1CCCC(C(=O)NCC(Nc2ncnn3cccc23)C2CC2)C1 +544100,CCCCCCCC(=O)c1cc(OC)c(OC)c(OC)c1CC(=O)OCC,381.22717,[M+H]+,20.0,test,CCCCCCCC(=O)c1cc(OC)c(OC)c(OC)c1CC(=O)OCC +544101,CCCCCCCC(=O)c1cc(OC)c(OC)c(OC)c1CC(=O)OCC,381.22717,[M+H]+,20.0,test,CCCCCCCC(=O)c1cc(OC)c(OC)c(OC)c1CC(=O)OCC +544102,CCCCCCCC(=O)c1cc(OC)c(OC)c(OC)c1CC(=O)OCC,381.22717,[M+H]+,60.0,test,CCCCCCCC(=O)c1cc(OC)c(OC)c(OC)c1CC(=O)OCC +544103,CCCCCCCC(=O)c1cc(OC)c(OC)c(OC)c1CC(=O)OCC,381.22717,[M+H]+,15.0,test,CCCCCCCC(=O)c1cc(OC)c(OC)c(OC)c1CC(=O)OCC +544104,CCCCCCCC(=O)c1cc(OC)c(OC)c(OC)c1CC(=O)OCC,381.22717,[M+H]+,20.0,test,CCCCCCCC(=O)c1cc(OC)c(OC)c(OC)c1CC(=O)OCC +544105,CCCCCC(=O)OC1C=C2COC(=O)C2(O)C2(C)C(O)CCC(C)(C)C12,415.18929,[M+Cl]-,15.0,test,CCCCCC(=O)OC1C=C2COC(=O)C2(O)C2(C)C(O)CCC(C)(C)C12 +544106,CCCCCC(=O)OC1C=C2COC(=O)C2(O)C2(C)C(O)CCC(C)(C)C12,415.18929,[M+Cl]-,15.0,test,CCCCCC(=O)OC1C=C2COC(=O)C2(O)C2(C)C(O)CCC(C)(C)C12 +544107,CCCCCC(=O)OC1C=C2COC(=O)C2(O)C2(C)C(O)CCC(C)(C)C12,415.18929,[M+Cl]-,20.0,test,CCCCCC(=O)OC1C=C2COC(=O)C2(O)C2(C)C(O)CCC(C)(C)C12 +544108,CCCCCC(=O)OC1C=C2COC(=O)C2(O)C2(C)C(O)CCC(C)(C)C12,415.18929,[M+Cl]-,15.0,test,CCCCCC(=O)OC1C=C2COC(=O)C2(O)C2(C)C(O)CCC(C)(C)C12 +544109,CCCCCC(=O)OC1C=C2COC(=O)C2(O)C2(C)C(O)CCC(C)(C)C12,425.21809,[M+FA]-,20.0,test,CCCCCC(=O)OC1C=C2COC(=O)C2(O)C2(C)C(O)CCC(C)(C)C12 +544110,CCCCCC(=O)OC1C=C2COC(=O)C2(O)C2(C)C(O)CCC(C)(C)C12,425.21809,[M+FA]-,20.0,test,CCCCCC(=O)OC1C=C2COC(=O)C2(O)C2(C)C(O)CCC(C)(C)C12 +544111,CCCCCC(=O)OC1C=C2COC(=O)C2(O)C2(C)C(O)CCC(C)(C)C12,425.21809,[M+FA]-,60.0,test,CCCCCC(=O)OC1C=C2COC(=O)C2(O)C2(C)C(O)CCC(C)(C)C12 +544112,CCCCCC(=O)OC1C=C2COC(=O)C2(O)C2(C)C(O)CCC(C)(C)C12,425.21809,[M+FA]-,15.0,test,CCCCCC(=O)OC1C=C2COC(=O)C2(O)C2(C)C(O)CCC(C)(C)C12 +544113,CCCCCC(=O)OC1C=C2COC(=O)C2(O)C2(C)C(O)CCC(C)(C)C12,425.21809,[M+FA]-,20.0,test,CCCCCC(=O)OC1C=C2COC(=O)C2(O)C2(C)C(O)CCC(C)(C)C12 +544114,CCCCCC(=O)OC1C=C2COC(=O)C2(O)C2(C)C(O)CCC(C)(C)C12,425.21809,[M+FA]-,60.0,test,CCCCCC(=O)OC1C=C2COC(=O)C2(O)C2(C)C(O)CCC(C)(C)C12 +544115,CCCCCC(=O)OC1C=C2COC(=O)C2(O)C2(C)C(O)CCC(C)(C)C12,425.21809,[M+FA]-,15.0,test,CCCCCC(=O)OC1C=C2COC(=O)C2(O)C2(C)C(O)CCC(C)(C)C12 +544116,CCCCCC(=O)OC1C=C2COC(=O)C2(O)C2(C)C(O)CCC(C)(C)C12,425.21809,[M+FA]-,20.0,test,CCCCCC(=O)OC1C=C2COC(=O)C2(O)C2(C)C(O)CCC(C)(C)C12 +544117,CCCCCC(=O)OC1C=C2C(=O)OCC2(O)C2(C)CCC(O)C(C)(C)C12,415.18929,[M+Cl]-,20.0,test,CCCCCC(=O)OC1C=C2C(=O)OCC2(O)C2(C)CCC(O)C(C)(C)C12 +544118,CCCCCC(=O)OC1C=C2C(=O)OCC2(O)C2(C)CCC(O)C(C)(C)C12,415.18929,[M+Cl]-,20.0,test,CCCCCC(=O)OC1C=C2C(=O)OCC2(O)C2(C)CCC(O)C(C)(C)C12 +544119,CCCCCC(=O)OC1C=C2C(=O)OCC2(O)C2(C)CCC(O)C(C)(C)C12,415.18929,[M+Cl]-,30.0,test,CCCCCC(=O)OC1C=C2C(=O)OCC2(O)C2(C)CCC(O)C(C)(C)C12 +544120,CCCCCC(=O)OC1C=C2C(=O)OCC2(O)C2(C)CCC(O)C(C)(C)C12,415.18929,[M+Cl]-,60.0,test,CCCCCC(=O)OC1C=C2C(=O)OCC2(O)C2(C)CCC(O)C(C)(C)C12 +544121,CCCCCC(=O)OC1C=C2C(=O)OCC2(O)C2(C)CCC(O)C(C)(C)C12,415.18929,[M+Cl]-,20.0,test,CCCCCC(=O)OC1C=C2C(=O)OCC2(O)C2(C)CCC(O)C(C)(C)C12 +544122,CCCCCC(=O)OC1C=C2C(=O)OCC2(O)C2(C)CCC(O)C(C)(C)C12,425.21809,[M+FA]-,20.0,test,CCCCCC(=O)OC1C=C2C(=O)OCC2(O)C2(C)CCC(O)C(C)(C)C12 +544123,CCCCCC(=O)OC1C=C2C(=O)OCC2(O)C2(C)CCC(O)C(C)(C)C12,425.21809,[M+FA]-,20.0,test,CCCCCC(=O)OC1C=C2C(=O)OCC2(O)C2(C)CCC(O)C(C)(C)C12 +544124,CCCCCC(=O)OC1C=C2C(=O)OCC2(O)C2(C)CCC(O)C(C)(C)C12,425.21809,[M+FA]-,60.0,test,CCCCCC(=O)OC1C=C2C(=O)OCC2(O)C2(C)CCC(O)C(C)(C)C12 +544125,CCCCCC(=O)OC1C=C2C(=O)OCC2(O)C2(C)CCC(O)C(C)(C)C12,425.21809,[M+FA]-,30.0,test,CCCCCC(=O)OC1C=C2C(=O)OCC2(O)C2(C)CCC(O)C(C)(C)C12 +544126,CCCCCC(=O)OC1C=C2C(=O)OCC2(O)C2(C)CCC(O)C(C)(C)C12,425.21809,[M+FA]-,20.0,test,CCCCCC(=O)OC1C=C2C(=O)OCC2(O)C2(C)CCC(O)C(C)(C)C12 +544127,CCCCCC(=O)OC1C=C2C(=O)OCC2(O)C2(C)CCC(O)C(C)(C)C12,425.21809,[M+FA]-,60.0,test,CCCCCC(=O)OC1C=C2C(=O)OCC2(O)C2(C)CCC(O)C(C)(C)C12 +544128,CCCCCC(=O)OC1C=C2C(=O)OCC2(O)C2(C)CCC(O)C(C)(C)C12,425.21809,[M+FA]-,30.0,test,CCCCCC(=O)OC1C=C2C(=O)OCC2(O)C2(C)CCC(O)C(C)(C)C12 +544129,CCCCCC(=O)OC1C=C2C(=O)OCC2(O)C2(C)CCC(O)C(C)(C)C12,425.21809,[M+FA]-,20.0,test,CCCCCC(=O)OC1C=C2C(=O)OCC2(O)C2(C)CCC(O)C(C)(C)C12 +544130,CCCCCC(=O)OC1C=C2COC(=O)C2(O)C2(C)C(O)CCC(C)(C)C12,381.22717,[M+H]+,20.0,test,CCCCCC(=O)OC1C=C2COC(=O)C2(O)C2(C)C(O)CCC(C)(C)C12 +544131,CCCCCC(=O)OC1C=C2COC(=O)C2(O)C2(C)C(O)CCC(C)(C)C12,381.22717,[M+H]+,20.0,test,CCCCCC(=O)OC1C=C2COC(=O)C2(O)C2(C)C(O)CCC(C)(C)C12 +544132,CCCCCC(=O)OC1C=C2COC(=O)C2(O)C2(C)C(O)CCC(C)(C)C12,381.22717,[M+H]+,60.0,test,CCCCCC(=O)OC1C=C2COC(=O)C2(O)C2(C)C(O)CCC(C)(C)C12 +544133,CCCCCC(=O)OC1C=C2COC(=O)C2(O)C2(C)C(O)CCC(C)(C)C12,381.22717,[M+H]+,30.0,test,CCCCCC(=O)OC1C=C2COC(=O)C2(O)C2(C)C(O)CCC(C)(C)C12 +544134,CCCCCC(=O)OC1C=C2COC(=O)C2(O)C2(C)C(O)CCC(C)(C)C12,381.22717,[M+H]+,20.0,test,CCCCCC(=O)OC1C=C2COC(=O)C2(O)C2(C)C(O)CCC(C)(C)C12 +544135,CCCCCC(=O)OC1C=C2C(=O)OCC2(O)C2(C)CCC(O)C(C)(C)C12,381.22717,[M+H]+,30.0,test,CCCCCC(=O)OC1C=C2C(=O)OCC2(O)C2(C)CCC(O)C(C)(C)C12 +544136,CCCCCC(=O)OC1C=C2C(=O)OCC2(O)C2(C)CCC(O)C(C)(C)C12,381.22717,[M+H]+,30.0,test,CCCCCC(=O)OC1C=C2C(=O)OCC2(O)C2(C)CCC(O)C(C)(C)C12 +544137,CCCCCC(=O)OC1C=C2C(=O)OCC2(O)C2(C)CCC(O)C(C)(C)C12,381.22717,[M+H]+,20.0,test,CCCCCC(=O)OC1C=C2C(=O)OCC2(O)C2(C)CCC(O)C(C)(C)C12 +544138,CCCCCC(=O)OC1C=C2C(=O)OCC2(O)C2(C)CCC(O)C(C)(C)C12,381.22717,[M+H]+,60.0,test,CCCCCC(=O)OC1C=C2C(=O)OCC2(O)C2(C)CCC(O)C(C)(C)C12 +544139,CCCCCC(=O)OC1C=C2C(=O)OCC2(O)C2(C)CCC(O)C(C)(C)C12,381.22717,[M+H]+,30.0,test,CCCCCC(=O)OC1C=C2C(=O)OCC2(O)C2(C)CCC(O)C(C)(C)C12 +544140,CC1(C)CN2C(CSC(=NC3CCCCC3)NC3CCCCC3)=CSC2=N1,407.22976,[M+H]+,30.0,test,CC1(C)CN2C(CSC(=NC3CCCCC3)NC3CCCCC3)=CSC2=N1 +544141,CC1(C)CN2C(CSC(=NC3CCCCC3)NC3CCCCC3)=CSC2=N1,407.22976,[M+H]+,30.0,test,CC1(C)CN2C(CSC(=NC3CCCCC3)NC3CCCCC3)=CSC2=N1 +544142,CC1(C)CN2C(CSC(=NC3CCCCC3)NC3CCCCC3)=CSC2=N1,407.22976,[M+H]+,20.0,test,CC1(C)CN2C(CSC(=NC3CCCCC3)NC3CCCCC3)=CSC2=N1 +544143,CC1(C)CN2C(CSC(=NC3CCCCC3)NC3CCCCC3)=CSC2=N1,407.22976,[M+H]+,60.0,test,CC1(C)CN2C(CSC(=NC3CCCCC3)NC3CCCCC3)=CSC2=N1 +544144,CC1(C)CN2C(CSC(=NC3CCCCC3)NC3CCCCC3)=CSC2=N1,407.22976,[M+H]+,30.0,test,CC1(C)CN2C(CSC(=NC3CCCCC3)NC3CCCCC3)=CSC2=N1 +544145,CC1=C(C(=O)O[C@@H]2O[C@H](COC3OCC(O)C(O)C3O)[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)CCC1,507.20831,[M+FA]-,20.0,test,CC1=C(C(=O)O[C@@H]2O[C@H](COC3OCC(O)C(O)C3O)[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)CCC1 +544146,CC1=C(C(=O)O[C@@H]2O[C@H](COC3OCC(O)C(O)C3O)[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)CCC1,507.20831,[M+FA]-,20.0,test,CC1=C(C(=O)O[C@@H]2O[C@H](COC3OCC(O)C(O)C3O)[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)CCC1 +544147,CC1=C(C(=O)O[C@@H]2O[C@H](COC3OCC(O)C(O)C3O)[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)CCC1,507.20831,[M+FA]-,60.0,test,CC1=C(C(=O)O[C@@H]2O[C@H](COC3OCC(O)C(O)C3O)[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)CCC1 +544148,CC1=C(C(=O)O[C@@H]2O[C@H](COC3OCC(O)C(O)C3O)[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)CCC1,507.20831,[M+FA]-,15.0,test,CC1=C(C(=O)O[C@@H]2O[C@H](COC3OCC(O)C(O)C3O)[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)CCC1 +544149,CC1=C(C(=O)O[C@@H]2O[C@H](COC3OCC(O)C(O)C3O)[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)CCC1,507.20831,[M+FA]-,20.0,test,CC1=C(C(=O)O[C@@H]2O[C@H](COC3OCC(O)C(O)C3O)[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)CCC1 +544150,CC1=C(C(=O)O[C@@H]2O[C@H](COC3OCC(O)C(O)C3O)[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)CCC1,507.20831,[M+FA]-,60.0,test,CC1=C(C(=O)O[C@@H]2O[C@H](COC3OCC(O)C(O)C3O)[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)CCC1 +544151,CC1=C(C(=O)O[C@@H]2O[C@H](COC3OCC(O)C(O)C3O)[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)CCC1,507.20831,[M+FA]-,20.0,test,CC1=C(C(=O)O[C@@H]2O[C@H](COC3OCC(O)C(O)C3O)[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)CCC1 +544152,CC1=C(C(=O)OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)C(C)(C)CCC1,497.17951,[M+Cl]-,20.0,test,CC1=C(C(=O)OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)C(C)(C)CCC1 +544153,CC1=C(C(=O)OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)C(C)(C)CCC1,497.17951,[M+Cl]-,20.0,test,CC1=C(C(=O)OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)C(C)(C)CCC1 +544154,CC1=C(C(=O)OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)C(C)(C)CCC1,497.17951,[M+Cl]-,30.0,test,CC1=C(C(=O)OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)C(C)(C)CCC1 +544155,CC1=C(C(=O)OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)C(C)(C)CCC1,497.17951,[M+Cl]-,20.0,test,CC1=C(C(=O)OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)C(C)(C)CCC1 +544156,CC1=C(C(=O)OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)C(C)(C)CCC1,507.20831,[M+FA]-,15.0,test,CC1=C(C(=O)OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)C(C)(C)CCC1 +544157,CC1=C(C(=O)OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)C(C)(C)CCC1,507.20831,[M+FA]-,15.0,test,CC1=C(C(=O)OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)C(C)(C)CCC1 +544158,CC1=C(C(=O)OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)C(C)(C)CCC1,507.20831,[M+FA]-,20.0,test,CC1=C(C(=O)OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)C(C)(C)CCC1 +544159,CC1=C(C(=O)OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)C(C)(C)CCC1,507.20831,[M+FA]-,60.0,test,CC1=C(C(=O)OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)C(C)(C)CCC1 +544160,CC1=C(C(=O)OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)C(C)(C)CCC1,507.20831,[M+FA]-,15.0,test,CC1=C(C(=O)OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)C(C)(C)CCC1 +544161,C/C1=C\CCC(C)CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3OC1=O)[C@@H](O)[C@H](O)[C@H]2O,461.20284,[M-H]-,20.0,test,C/C1=C\CCC(C)CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3OC1=O)[C@@H](O)[C@H](O)[C@H]2O +544162,C/C1=C\CCC(C)CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3OC1=O)[C@@H](O)[C@H](O)[C@H]2O,461.20284,[M-H]-,20.0,test,C/C1=C\CCC(C)CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3OC1=O)[C@@H](O)[C@H](O)[C@H]2O +544163,C/C1=C\CCC(C)CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3OC1=O)[C@@H](O)[C@H](O)[C@H]2O,461.20284,[M-H]-,60.0,test,C/C1=C\CCC(C)CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3OC1=O)[C@@H](O)[C@H](O)[C@H]2O +544164,C/C1=C\CCC(C)CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3OC1=O)[C@@H](O)[C@H](O)[C@H]2O,461.20284,[M-H]-,30.0,test,C/C1=C\CCC(C)CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3OC1=O)[C@@H](O)[C@H](O)[C@H]2O +544165,C/C1=C\CCC(C)CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3OC1=O)[C@@H](O)[C@H](O)[C@H]2O,461.20284,[M-H]-,20.0,test,C/C1=C\CCC(C)CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3OC1=O)[C@@H](O)[C@H](O)[C@H]2O +544166,C/C1=C\CC[C@H](C)CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(COC1=O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O,461.20284,[M-H]-,20.0,test,C/C1=C\CC[C@H](C)CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(COC1=O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O +544167,C/C1=C\CC[C@H](C)CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(COC1=O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O,461.20284,[M-H]-,20.0,test,C/C1=C\CC[C@H](C)CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(COC1=O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O +544168,C/C1=C\CC[C@H](C)CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(COC1=O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O,461.20284,[M-H]-,60.0,test,C/C1=C\CC[C@H](C)CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(COC1=O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O +544169,C/C1=C\CC[C@H](C)CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(COC1=O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O,461.20284,[M-H]-,30.0,test,C/C1=C\CC[C@H](C)CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(COC1=O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O +544170,C/C1=C\CC[C@H](C)CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(COC1=O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O,461.20284,[M-H]-,20.0,test,C/C1=C\CC[C@H](C)CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(COC1=O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O +544171,C/C1=C\CCC(C)CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3OC1=O)[C@@H](O)[C@H](O)[C@H]2O,507.20831,[M+FA]-,20.0,test,C/C1=C\CCC(C)CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3OC1=O)[C@@H](O)[C@H](O)[C@H]2O +544172,C/C1=C\CCC(C)CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3OC1=O)[C@@H](O)[C@H](O)[C@H]2O,507.20831,[M+FA]-,20.0,test,C/C1=C\CCC(C)CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3OC1=O)[C@@H](O)[C@H](O)[C@H]2O +544173,C/C1=C\CCC(C)CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3OC1=O)[C@@H](O)[C@H](O)[C@H]2O,507.20831,[M+FA]-,60.0,test,C/C1=C\CCC(C)CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3OC1=O)[C@@H](O)[C@H](O)[C@H]2O +544174,C/C1=C\CCC(C)CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3OC1=O)[C@@H](O)[C@H](O)[C@H]2O,507.20831,[M+FA]-,15.0,test,C/C1=C\CCC(C)CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3OC1=O)[C@@H](O)[C@H](O)[C@H]2O +544175,C/C1=C\CCC(C)CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3OC1=O)[C@@H](O)[C@H](O)[C@H]2O,507.20831,[M+FA]-,20.0,test,C/C1=C\CCC(C)CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3OC1=O)[C@@H](O)[C@H](O)[C@H]2O +544176,C/C1=C\CCC(C)CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3OC1=O)[C@@H](O)[C@H](O)[C@H]2O,507.20831,[M+FA]-,60.0,test,C/C1=C\CCC(C)CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3OC1=O)[C@@H](O)[C@H](O)[C@H]2O +544177,C/C1=C\CCC(C)CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3OC1=O)[C@@H](O)[C@H](O)[C@H]2O,507.20831,[M+FA]-,15.0,test,C/C1=C\CCC(C)CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3OC1=O)[C@@H](O)[C@H](O)[C@H]2O +544178,C/C1=C\CCC(C)CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3OC1=O)[C@@H](O)[C@H](O)[C@H]2O,507.20831,[M+FA]-,20.0,test,C/C1=C\CCC(C)CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3OC1=O)[C@@H](O)[C@H](O)[C@H]2O +544179,C/C1=C\CC[C@H](C)CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(COC1=O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O,507.20831,[M+FA]-,20.0,test,C/C1=C\CC[C@H](C)CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(COC1=O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O +544180,C/C1=C\CC[C@H](C)CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(COC1=O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O,507.20831,[M+FA]-,20.0,test,C/C1=C\CC[C@H](C)CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(COC1=O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O +544181,C/C1=C\CC[C@H](C)CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(COC1=O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O,507.20831,[M+FA]-,60.0,test,C/C1=C\CC[C@H](C)CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(COC1=O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O +544182,C/C1=C\CC[C@H](C)CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(COC1=O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O,507.20831,[M+FA]-,15.0,test,C/C1=C\CC[C@H](C)CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(COC1=O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O +544183,C/C1=C\CC[C@H](C)CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(COC1=O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O,507.20831,[M+FA]-,20.0,test,C/C1=C\CC[C@H](C)CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(COC1=O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O +544184,C/C1=C\CC[C@H](C)CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(COC1=O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O,507.20831,[M+FA]-,60.0,test,C/C1=C\CC[C@H](C)CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(COC1=O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O +544185,C/C1=C\CC[C@H](C)CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(COC1=O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O,507.20831,[M+FA]-,15.0,test,C/C1=C\CC[C@H](C)CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(COC1=O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O +544186,C/C1=C\CC[C@H](C)CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(COC1=O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O,507.20831,[M+FA]-,20.0,test,C/C1=C\CC[C@H](C)CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(COC1=O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O +544187,CC1=C(C(=O)OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)C(C)(C)CCC1,480.24393,[M+NH4]+,20.0,test,CC1=C(C(=O)OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)C(C)(C)CCC1 +544188,CC1=C(C(=O)OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)C(C)(C)CCC1,480.24393,[M+NH4]+,20.0,test,CC1=C(C(=O)OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)C(C)(C)CCC1 +544189,CC1=C(C(=O)OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)C(C)(C)CCC1,480.24393,[M+NH4]+,60.0,test,CC1=C(C(=O)OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)C(C)(C)CCC1 +544190,CC1=C(C(=O)OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)C(C)(C)CCC1,480.24393,[M+NH4]+,15.0,test,CC1=C(C(=O)OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)C(C)(C)CCC1 +544191,CC1=C(C(=O)OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)C(C)(C)CCC1,480.24393,[M+NH4]+,20.0,test,CC1=C(C(=O)OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)C(C)(C)CCC1 +544192,C/C1=C\CCC(C)CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3OC1=O)[C@@H](O)[C@H](O)[C@H]2O,463.21739,[M+H]+,15.0,test,C/C1=C\CCC(C)CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3OC1=O)[C@@H](O)[C@H](O)[C@H]2O +544193,C/C1=C\CCC(C)CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3OC1=O)[C@@H](O)[C@H](O)[C@H]2O,463.21739,[M+H]+,15.0,test,C/C1=C\CCC(C)CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3OC1=O)[C@@H](O)[C@H](O)[C@H]2O +544194,C/C1=C\CCC(C)CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3OC1=O)[C@@H](O)[C@H](O)[C@H]2O,463.21739,[M+H]+,20.0,test,C/C1=C\CCC(C)CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3OC1=O)[C@@H](O)[C@H](O)[C@H]2O +544195,C/C1=C\CCC(C)CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3OC1=O)[C@@H](O)[C@H](O)[C@H]2O,463.21739,[M+H]+,60.0,test,C/C1=C\CCC(C)CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3OC1=O)[C@@H](O)[C@H](O)[C@H]2O +544196,C/C1=C\CCC(C)CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3OC1=O)[C@@H](O)[C@H](O)[C@H]2O,463.21739,[M+H]+,15.0,test,C/C1=C\CCC(C)CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3OC1=O)[C@@H](O)[C@H](O)[C@H]2O +544197,C/C1=C\CCC(C)CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3OC1=O)[C@@H](O)[C@H](O)[C@H]2O,463.21739,[M+H]+,20.0,test,C/C1=C\CCC(C)CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3OC1=O)[C@@H](O)[C@H](O)[C@H]2O +544198,C/C1=C\CCC(C)CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3OC1=O)[C@@H](O)[C@H](O)[C@H]2O,463.21739,[M+H]+,60.0,test,C/C1=C\CCC(C)CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3OC1=O)[C@@H](O)[C@H](O)[C@H]2O +544199,C/C1=C\CCC(C)CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3OC1=O)[C@@H](O)[C@H](O)[C@H]2O,463.21739,[M+H]+,15.0,test,C/C1=C\CCC(C)CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3OC1=O)[C@@H](O)[C@H](O)[C@H]2O +544200,C/C1=C\CC[C@H](C)CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(COC1=O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O,463.21739,[M+H]+,15.0,test,C/C1=C\CC[C@H](C)CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(COC1=O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O +544201,C/C1=C\CC[C@H](C)CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(COC1=O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O,463.21739,[M+H]+,15.0,test,C/C1=C\CC[C@H](C)CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(COC1=O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O +544202,C/C1=C\CC[C@H](C)CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(COC1=O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O,463.21739,[M+H]+,20.0,test,C/C1=C\CC[C@H](C)CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(COC1=O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O +544203,C/C1=C\CC[C@H](C)CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(COC1=O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O,463.21739,[M+H]+,60.0,test,C/C1=C\CC[C@H](C)CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(COC1=O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O +544204,C/C1=C\CC[C@H](C)CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(COC1=O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O,463.21739,[M+H]+,15.0,test,C/C1=C\CC[C@H](C)CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(COC1=O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O +544205,C/C1=C\CC[C@H](C)CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(COC1=O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O,463.21739,[M+H]+,20.0,test,C/C1=C\CC[C@H](C)CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(COC1=O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O +544206,C/C1=C\CC[C@H](C)CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(COC1=O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O,463.21739,[M+H]+,60.0,test,C/C1=C\CC[C@H](C)CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(COC1=O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O +544207,C/C1=C\CC[C@H](C)CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(COC1=O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O,463.21739,[M+H]+,15.0,test,C/C1=C\CC[C@H](C)CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(COC1=O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O +544208,C/C1=C\CCC(C)CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3OC1=O)[C@@H](O)[C@H](O)[C@H]2O,480.24393,[M+NH4]+,20.0,test,C/C1=C\CCC(C)CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3OC1=O)[C@@H](O)[C@H](O)[C@H]2O +544209,C/C1=C\CCC(C)CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3OC1=O)[C@@H](O)[C@H](O)[C@H]2O,480.24393,[M+NH4]+,20.0,test,C/C1=C\CCC(C)CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3OC1=O)[C@@H](O)[C@H](O)[C@H]2O +544210,C/C1=C\CCC(C)CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3OC1=O)[C@@H](O)[C@H](O)[C@H]2O,480.24393,[M+NH4]+,60.0,test,C/C1=C\CCC(C)CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3OC1=O)[C@@H](O)[C@H](O)[C@H]2O +544211,C/C1=C\CCC(C)CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3OC1=O)[C@@H](O)[C@H](O)[C@H]2O,480.24393,[M+NH4]+,15.0,test,C/C1=C\CCC(C)CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3OC1=O)[C@@H](O)[C@H](O)[C@H]2O +544212,C/C1=C\CCC(C)CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3OC1=O)[C@@H](O)[C@H](O)[C@H]2O,480.24393,[M+NH4]+,20.0,test,C/C1=C\CCC(C)CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3OC1=O)[C@@H](O)[C@H](O)[C@H]2O +544213,C/C1=C\CC[C@H](C)CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(COC1=O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O,480.24393,[M+NH4]+,20.0,test,C/C1=C\CC[C@H](C)CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(COC1=O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O +544214,C/C1=C\CC[C@H](C)CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(COC1=O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O,480.24393,[M+NH4]+,20.0,test,C/C1=C\CC[C@H](C)CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(COC1=O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O +544215,C/C1=C\CC[C@H](C)CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(COC1=O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O,480.24393,[M+NH4]+,60.0,test,C/C1=C\CC[C@H](C)CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(COC1=O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O +544216,C/C1=C\CC[C@H](C)CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(COC1=O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O,480.24393,[M+NH4]+,15.0,test,C/C1=C\CC[C@H](C)CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(COC1=O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O +544217,C/C1=C\CC[C@H](C)CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(COC1=O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O,480.24393,[M+NH4]+,20.0,test,C/C1=C\CC[C@H](C)CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(COC1=O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O +544218,CC1=C(C(=O)O[C@@H]2O[C@H](COC3OCC(O)C(O)C3O)[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)CCC1,480.24393,[M+NH4]+,20.0,test,CC1=C(C(=O)O[C@@H]2O[C@H](COC3OCC(O)C(O)C3O)[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)CCC1 +544219,CC1=C(C(=O)O[C@@H]2O[C@H](COC3OCC(O)C(O)C3O)[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)CCC1,480.24393,[M+NH4]+,20.0,test,CC1=C(C(=O)O[C@@H]2O[C@H](COC3OCC(O)C(O)C3O)[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)CCC1 +544220,CC1=C(C(=O)O[C@@H]2O[C@H](COC3OCC(O)C(O)C3O)[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)CCC1,480.24393,[M+NH4]+,60.0,test,CC1=C(C(=O)O[C@@H]2O[C@H](COC3OCC(O)C(O)C3O)[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)CCC1 +544221,CC1=C(C(=O)O[C@@H]2O[C@H](COC3OCC(O)C(O)C3O)[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)CCC1,480.24393,[M+NH4]+,15.0,test,CC1=C(C(=O)O[C@@H]2O[C@H](COC3OCC(O)C(O)C3O)[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)CCC1 +544222,CC1=C(C(=O)O[C@@H]2O[C@H](COC3OCC(O)C(O)C3O)[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)CCC1,480.24393,[M+NH4]+,20.0,test,CC1=C(C(=O)O[C@@H]2O[C@H](COC3OCC(O)C(O)C3O)[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)CCC1 +544223,CC1=C(C(=O)O[C@@H]2O[C@H](COC3OCC(O)C(O)C3O)[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)CCC1,480.24393,[M+NH4]+,60.0,test,CC1=C(C(=O)O[C@@H]2O[C@H](COC3OCC(O)C(O)C3O)[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)CCC1 +544224,CC1=C(C(=O)O[C@@H]2O[C@H](COC3OCC(O)C(O)C3O)[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)CCC1,480.24393,[M+NH4]+,15.0,test,CC1=C(C(=O)O[C@@H]2O[C@H](COC3OCC(O)C(O)C3O)[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)CCC1 +544225,CC1=C(C(=O)O[C@@H]2O[C@H](COC3OCC(O)C(O)C3O)[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)CCC1,480.24393,[M+NH4]+,20.0,test,CC1=C(C(=O)O[C@@H]2O[C@H](COC3OCC(O)C(O)C3O)[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)CCC1 +544226,CC1=C(C(=O)O[C@@H]2O[C@H](COC3OCC(O)C(O)C3O)[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)CCC1,485.19933,[M+Na]+,20.0,test,CC1=C(C(=O)O[C@@H]2O[C@H](COC3OCC(O)C(O)C3O)[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)CCC1 +544227,CC1=C(C(=O)O[C@@H]2O[C@H](COC3OCC(O)C(O)C3O)[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)CCC1,485.19933,[M+Na]+,20.0,test,CC1=C(C(=O)O[C@@H]2O[C@H](COC3OCC(O)C(O)C3O)[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)CCC1 +544228,CC(C)CC(=O)OC1OC=C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C2CC(O)C(O)(CO)C12,523.20323,[M+FA]-,20.0,test,CC(C)CC(=O)OC1OC=C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C2CC(O)C(O)(CO)C12 +544229,CC(C)CC(=O)OC1OC=C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C2CC(O)C(O)(CO)C12,523.20323,[M+FA]-,20.0,test,CC(C)CC(=O)OC1OC=C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C2CC(O)C(O)(CO)C12 +544230,CC(C)CC(=O)OC1OC=C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C2CC(O)C(O)(CO)C12,523.20323,[M+FA]-,30.0,test,CC(C)CC(=O)OC1OC=C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C2CC(O)C(O)(CO)C12 +544231,CC(C)CC(=O)OC1OC=C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C2CC(O)C(O)(CO)C12,523.20323,[M+FA]-,60.0,test,CC(C)CC(=O)OC1OC=C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C2CC(O)C(O)(CO)C12 +544232,CC(C)CC(=O)OC1OC=C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C2CC(O)C(O)(CO)C12,523.20323,[M+FA]-,15.0,test,CC(C)CC(=O)OC1OC=C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C2CC(O)C(O)(CO)C12 +544233,CC(C)CC(=O)OC1OC=C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C2CC(O)C(O)(CO)C12,523.20323,[M+FA]-,20.0,test,CC(C)CC(=O)OC1OC=C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C2CC(O)C(O)(CO)C12 +544234,CC(C)CC(=O)OC1OC=C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C2CC(O)C(O)(CO)C12,523.20323,[M+FA]-,60.0,test,CC(C)CC(=O)OC1OC=C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C2CC(O)C(O)(CO)C12 +544235,CC(C)CC(=O)OC1OC=C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C2CC(O)C(O)(CO)C12,523.20323,[M+FA]-,20.0,test,CC(C)CC(=O)OC1OC=C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C2CC(O)C(O)(CO)C12 +544236,CC(C)CC(=O)OC1OC=C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C2CC(O)C(O)(CO)C12,496.23885,[M+NH4]+,20.0,test,CC(C)CC(=O)OC1OC=C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C2CC(O)C(O)(CO)C12 +544237,CC(C)CC(=O)OC1OC=C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C2CC(O)C(O)(CO)C12,496.23885,[M+NH4]+,20.0,test,CC(C)CC(=O)OC1OC=C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C2CC(O)C(O)(CO)C12 +544238,CC(C)CC(=O)OC1OC=C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C2CC(O)C(O)(CO)C12,496.23885,[M+NH4]+,60.0,test,CC(C)CC(=O)OC1OC=C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C2CC(O)C(O)(CO)C12 +544239,CC(C)CC(=O)OC1OC=C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C2CC(O)C(O)(CO)C12,496.23885,[M+NH4]+,15.0,test,CC(C)CC(=O)OC1OC=C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C2CC(O)C(O)(CO)C12 +544240,CC(C)CC(=O)OC1OC=C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C2CC(O)C(O)(CO)C12,496.23885,[M+NH4]+,20.0,test,CC(C)CC(=O)OC1OC=C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C2CC(O)C(O)(CO)C12 +544241,CC(C)CC(=O)OC1OC=C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C2CC(O)C(O)(CO)C12,496.23885,[M+NH4]+,60.0,test,CC(C)CC(=O)OC1OC=C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C2CC(O)C(O)(CO)C12 +544242,CC(C)CC(=O)OC1OC=C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C2CC(O)C(O)(CO)C12,496.23885,[M+NH4]+,15.0,test,CC(C)CC(=O)OC1OC=C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C2CC(O)C(O)(CO)C12 +544243,CC(C)CC(=O)OC1OC=C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C2CC(O)C(O)(CO)C12,496.23885,[M+NH4]+,20.0,test,CC(C)CC(=O)OC1OC=C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C2CC(O)C(O)(CO)C12 +544244,CC(C)c1cc(C(C)C)c(S(=O)(=O)NCCN2CCOCC2)c(C(C)C)c1,397.25194,[M+H]+,20.0,test,CC(C)c1cc(C(C)C)c(S(=O)(=O)NCCN2CCOCC2)c(C(C)C)c1 +544245,CC(C)c1cc(C(C)C)c(S(=O)(=O)NCCN2CCOCC2)c(C(C)C)c1,397.25194,[M+H]+,20.0,test,CC(C)c1cc(C(C)C)c(S(=O)(=O)NCCN2CCOCC2)c(C(C)C)c1 +544246,CC(C)c1cc(C(C)C)c(S(=O)(=O)NCCN2CCOCC2)c(C(C)C)c1,397.25194,[M+H]+,45.0,test,CC(C)c1cc(C(C)C)c(S(=O)(=O)NCCN2CCOCC2)c(C(C)C)c1 +544247,CC(C)c1cc(C(C)C)c(S(=O)(=O)NCCN2CCOCC2)c(C(C)C)c1,397.25194,[M+H]+,60.0,test,CC(C)c1cc(C(C)C)c(S(=O)(=O)NCCN2CCOCC2)c(C(C)C)c1 +544248,CC(C)c1cc(C(C)C)c(S(=O)(=O)NCCN2CCOCC2)c(C(C)C)c1,397.25194,[M+H]+,20.0,test,CC(C)c1cc(C(C)C)c(S(=O)(=O)NCCN2CCOCC2)c(C(C)C)c1 +544249,CC(C)c1cc(C(C)C)c(S(=O)(=O)NCCN2CCOCC2)c(C(C)C)c1,397.25194,[M+H]+,60.0,test,CC(C)c1cc(C(C)C)c(S(=O)(=O)NCCN2CCOCC2)c(C(C)C)c1 +544250,CC(C)c1cc(C(C)C)c(S(=O)(=O)NCCN2CCOCC2)c(C(C)C)c1,397.25194,[M+H]+,45.0,test,CC(C)c1cc(C(C)C)c(S(=O)(=O)NCCN2CCOCC2)c(C(C)C)c1 +544251,CC(C)c1cc(C(C)C)c(S(=O)(=O)NCCN2CCOCC2)c(C(C)C)c1,397.25194,[M+H]+,20.0,test,CC(C)c1cc(C(C)C)c(S(=O)(=O)NCCN2CCOCC2)c(C(C)C)c1 +544252,CCCCCCCCCCCCCCCC[n+]1ccccc1,304.29988,[M]+,20.0,test,CCCCCCCCCCCCCCCC[n+]1ccccc1 +544253,CCCCCCCCCCCCCCCC[n+]1ccccc1,304.29988,[M]+,20.0,test,CCCCCCCCCCCCCCCC[n+]1ccccc1 +544254,CCCCCCCCCCCCCCCC[n+]1ccccc1,304.29988,[M]+,60.0,test,CCCCCCCCCCCCCCCC[n+]1ccccc1 +544255,CCCCCCCCCCCCCCCC[n+]1ccccc1,304.29988,[M]+,20.0,test,CCCCCCCCCCCCCCCC[n+]1ccccc1 +544256,CCCCCCCCCCCCCCCC[n+]1ccccc1,304.29988,[M]+,45.0,test,CCCCCCCCCCCCCCCC[n+]1ccccc1 +544257,CCCCCCCCCCCCCCCC[n+]1ccccc1,304.29988,[M]+,60.0,test,CCCCCCCCCCCCCCCC[n+]1ccccc1 +544258,CCCCCCCCCCCCCCCC[n+]1ccccc1,304.29988,[M]+,20.0,test,CCCCCCCCCCCCCCCC[n+]1ccccc1 +544259,CCCCCCCCCCCCCCCC[n+]1ccccc1,304.29988,[M]+,45.0,test,CCCCCCCCCCCCCCCC[n+]1ccccc1 +544260,CCCCCCCCCCCC[N+](C)(C)Cc1ccccc1,304.29988,[M]+,20.0,test,CCCCCCCCCCCC[N+](C)(C)Cc1ccccc1 +544261,CCCCCCCCCCCC[N+](C)(C)Cc1ccccc1,304.29988,[M]+,20.0,test,CCCCCCCCCCCC[N+](C)(C)Cc1ccccc1 +544262,CCCCCCCCCCCC[N+](C)(C)Cc1ccccc1,304.29988,[M]+,60.0,test,CCCCCCCCCCCC[N+](C)(C)Cc1ccccc1 +544263,CCCCCCCCCCCC[N+](C)(C)Cc1ccccc1,304.29988,[M]+,20.0,test,CCCCCCCCCCCC[N+](C)(C)Cc1ccccc1 +544264,CCCCCCCCCCCC[N+](C)(C)Cc1ccccc1,304.29988,[M]+,45.0,test,CCCCCCCCCCCC[N+](C)(C)Cc1ccccc1 +544265,CCCCCCCCCCCC[N+](C)(C)Cc1ccccc1,304.29988,[M]+,60.0,test,CCCCCCCCCCCC[N+](C)(C)Cc1ccccc1 +544266,CCCCCCCCCCCC[N+](C)(C)Cc1ccccc1,304.29988,[M]+,20.0,test,CCCCCCCCCCCC[N+](C)(C)Cc1ccccc1 +544267,CCCCCCCCCCCC[N+](C)(C)Cc1ccccc1,304.29988,[M]+,45.0,test,CCCCCCCCCCCC[N+](C)(C)Cc1ccccc1 +544268,CCCCCCCCCCCCCCCC[n+]1ccccc1,304.29988,[M]+,20.0,test,CCCCCCCCCCCCCCCC[n+]1ccccc1 +544269,CCCCCCCCCCCCCCCC[n+]1ccccc1,304.29988,[M]+,20.0,test,CCCCCCCCCCCCCCCC[n+]1ccccc1 +544270,CCCCCCCCCCCCCCCC[n+]1ccccc1,304.29988,[M]+,60.0,test,CCCCCCCCCCCCCCCC[n+]1ccccc1 +544271,CCCCCCCCCCCCCCCC[n+]1ccccc1,304.29988,[M]+,20.0,test,CCCCCCCCCCCCCCCC[n+]1ccccc1 +544272,CCCCCCCCCCCCCCCC[n+]1ccccc1,304.29988,[M]+,45.0,test,CCCCCCCCCCCCCCCC[n+]1ccccc1 +544273,CCCCCCCCCCCCCCCC[n+]1ccccc1,304.29988,[M]+,60.0,test,CCCCCCCCCCCCCCCC[n+]1ccccc1 +544274,CCCCCCCCCCCCCCCC[n+]1ccccc1,304.29988,[M]+,20.0,test,CCCCCCCCCCCCCCCC[n+]1ccccc1 +544275,CCCCCCCCCCCCCCCC[n+]1ccccc1,304.29988,[M]+,45.0,test,CCCCCCCCCCCCCCCC[n+]1ccccc1 +544276,CCCCCCCCCCCCCCCC[n+]1ccccc1,304.29988,[M]+,20.0,test,CCCCCCCCCCCCCCCC[n+]1ccccc1 +544277,CCCCCCCCCCCCCCCC[n+]1ccccc1,304.29988,[M]+,20.0,test,CCCCCCCCCCCCCCCC[n+]1ccccc1 +544278,CCCCCCCCCCCCCCCC[n+]1ccccc1,304.29988,[M]+,60.0,test,CCCCCCCCCCCCCCCC[n+]1ccccc1 +544279,CCCCCCCCCCCCCCCC[n+]1ccccc1,304.29988,[M]+,20.0,test,CCCCCCCCCCCCCCCC[n+]1ccccc1 +544280,CCCCCCCCCCCCCCCC[n+]1ccccc1,304.29988,[M]+,45.0,test,CCCCCCCCCCCCCCCC[n+]1ccccc1 +544281,CCCCCCCCCCCCCCCC[n+]1ccccc1,304.29988,[M]+,20.0,test,CCCCCCCCCCCCCCCC[n+]1ccccc1 +544282,CCCCCCCCCCCCCCCC[n+]1ccccc1,304.29988,[M]+,20.0,test,CCCCCCCCCCCCCCCC[n+]1ccccc1 +544283,CCCCCCCCCCCCCCCC[n+]1ccccc1,304.29988,[M]+,60.0,test,CCCCCCCCCCCCCCCC[n+]1ccccc1 +544284,CCCCCCCCCCCCCCCC[n+]1ccccc1,304.29988,[M]+,20.0,test,CCCCCCCCCCCCCCCC[n+]1ccccc1 +544285,CCCCCCCCCCCCCCCC[n+]1ccccc1,304.29988,[M]+,45.0,test,CCCCCCCCCCCCCCCC[n+]1ccccc1 +544286,CCCCCCCCCCCCCCCC[n+]1ccccc1,304.29988,[M]+,60.0,test,CCCCCCCCCCCCCCCC[n+]1ccccc1 +544287,CCCCCCCCCCCCCCCC[n+]1ccccc1,304.29988,[M]+,20.0,test,CCCCCCCCCCCCCCCC[n+]1ccccc1 +544288,CCCCCCCCCCCCCCCC[n+]1ccccc1,304.29988,[M]+,45.0,test,CCCCCCCCCCCCCCCC[n+]1ccccc1 +544289,C[C@@H](O)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)O,499.2998,[M-H]-,20.0,test,C[C@@H](O)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)O +544290,C[C@@H](O)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)O,499.2998,[M-H]-,20.0,test,C[C@@H](O)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)O +544291,C[C@@H](O)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)O,499.2998,[M-H]-,45.0,test,C[C@@H](O)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)O +544292,C[C@@H](O)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)O,499.2998,[M-H]-,60.0,test,C[C@@H](O)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)O +544293,C[C@@H](O)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)O,499.2998,[M-H]-,20.0,test,C[C@@H](O)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)O +544294,C[C@@H](O)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)O,499.2998,[M-H]-,60.0,test,C[C@@H](O)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)O +544295,C[C@@H](O)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)O,499.2998,[M-H]-,45.0,test,C[C@@H](O)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)O +544296,C[C@@H](O)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)O,499.2998,[M-H]-,20.0,test,C[C@@H](O)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)O +544297,C[C@@H](O)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)O,501.31436,[M+H]+,45.0,test,C[C@@H](O)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)O +544298,C[C@@H](O)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)O,501.31436,[M+H]+,45.0,test,C[C@@H](O)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)O +544299,C[C@@H](O)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)O,501.31436,[M+H]+,45.0,test,C[C@@H](O)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)O +544300,C[C@@H](O)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)O,501.31436,[M+H]+,20.0,test,C[C@@H](O)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)O +544301,C[C@@H](O)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)O,501.31436,[M+H]+,60.0,test,C[C@@H](O)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)O +544302,Cc1c(-c2nc3c4cccnc4c4ncccc4c3[nH]2)c2c(ccc(F)c2)[nH]1,366.11605,[M-H]-,20.0,test,Cc1[nH]c2ccc(F)cc2c1-c1nc2c3cccnc3c3ncccc3c2[nH]1 +544303,Cc1c(-c2nc3c4cccnc4c4ncccc4c3[nH]2)c2c(ccc(F)c2)[nH]1,366.11605,[M-H]-,20.0,test,Cc1[nH]c2ccc(F)cc2c1-c1nc2c3cccnc3c3ncccc3c2[nH]1 +544304,Cc1c(-c2nc3c4cccnc4c4ncccc4c3[nH]2)c2c(ccc(F)c2)[nH]1,366.11605,[M-H]-,60.0,test,Cc1[nH]c2ccc(F)cc2c1-c1nc2c3cccnc3c3ncccc3c2[nH]1 +544305,Cc1c(-c2nc3c4cccnc4c4ncccc4c3[nH]2)c2c(ccc(F)c2)[nH]1,366.11605,[M-H]-,20.0,test,Cc1[nH]c2ccc(F)cc2c1-c1nc2c3cccnc3c3ncccc3c2[nH]1 +544306,Cc1c(-c2nc3c4cccnc4c4ncccc4c3[nH]2)c2c(ccc(F)c2)[nH]1,366.11605,[M-H]-,60.0,test,Cc1[nH]c2ccc(F)cc2c1-c1nc2c3cccnc3c3ncccc3c2[nH]1 +544307,Cc1c(-c2nc3c4cccnc4c4ncccc4c3[nH]2)c2c(ccc(F)c2)[nH]1,368.1306,[M+H]+,20.0,test,Cc1[nH]c2ccc(F)cc2c1-c1nc2c3cccnc3c3ncccc3c2[nH]1 +544308,Cc1c(-c2nc3c4cccnc4c4ncccc4c3[nH]2)c2c(ccc(F)c2)[nH]1,368.1306,[M+H]+,20.0,test,Cc1[nH]c2ccc(F)cc2c1-c1nc2c3cccnc3c3ncccc3c2[nH]1 +544309,Cc1c(-c2nc3c4cccnc4c4ncccc4c3[nH]2)c2c(ccc(F)c2)[nH]1,368.1306,[M+H]+,60.0,test,Cc1[nH]c2ccc(F)cc2c1-c1nc2c3cccnc3c3ncccc3c2[nH]1 +544310,Cc1c(-c2nc3c4cccnc4c4ncccc4c3[nH]2)c2c(ccc(F)c2)[nH]1,368.1306,[M+H]+,20.0,test,Cc1[nH]c2ccc(F)cc2c1-c1nc2c3cccnc3c3ncccc3c2[nH]1 +544311,Cc1c(-c2nc3c4cccnc4c4ncccc4c3[nH]2)c2c(ccc(F)c2)[nH]1,368.1306,[M+H]+,75.0,test,Cc1[nH]c2ccc(F)cc2c1-c1nc2c3cccnc3c3ncccc3c2[nH]1 +544312,Cc1c(-c2nc3c4cccnc4c4ncccc4c3[nH]2)c2c(ccc(F)c2)[nH]1,368.1306,[M+H]+,60.0,test,Cc1[nH]c2ccc(F)cc2c1-c1nc2c3cccnc3c3ncccc3c2[nH]1 +544313,Cc1c(-c2nc3c4cccnc4c4ncccc4c3[nH]2)c2c(ccc(F)c2)[nH]1,368.1306,[M+H]+,20.0,test,Cc1[nH]c2ccc(F)cc2c1-c1nc2c3cccnc3c3ncccc3c2[nH]1 +544314,Cc1c(-c2nc3c4cccnc4c4ncccc4c3[nH]2)c2c(ccc(F)c2)[nH]1,368.1306,[M+H]+,75.0,test,Cc1[nH]c2ccc(F)cc2c1-c1nc2c3cccnc3c3ncccc3c2[nH]1 +544315,Fc1ccccc1-c1nc(-c2cnccc2)ncc1-c1nnnn1-c1ccccc1,396.13675,[M+H]+,20.0,test,Fc1ccccc1-c1nc(-c2cccnc2)ncc1-c1nnnn1-c1ccccc1 +544316,Fc1ccccc1-c1nc(-c2cnccc2)ncc1-c1nnnn1-c1ccccc1,396.13675,[M+H]+,20.0,test,Fc1ccccc1-c1nc(-c2cccnc2)ncc1-c1nnnn1-c1ccccc1 +544317,Fc1ccccc1-c1nc(-c2cnccc2)ncc1-c1nnnn1-c1ccccc1,396.13675,[M+H]+,60.0,test,Fc1ccccc1-c1nc(-c2cccnc2)ncc1-c1nnnn1-c1ccccc1 +544318,Fc1ccccc1-c1nc(-c2cnccc2)ncc1-c1nnnn1-c1ccccc1,396.13675,[M+H]+,30.0,test,Fc1ccccc1-c1nc(-c2cccnc2)ncc1-c1nnnn1-c1ccccc1 +544319,Fc1ccccc1-c1nc(-c2cnccc2)ncc1-c1nnnn1-c1ccccc1,396.13675,[M+H]+,20.0,test,Fc1ccccc1-c1nc(-c2cccnc2)ncc1-c1nnnn1-c1ccccc1 +544320,Fc1ccccc1-c1nc(-c2cnccc2)ncc1-c1nnnn1-c1ccccc1,396.13675,[M+H]+,60.0,test,Fc1ccccc1-c1nc(-c2cccnc2)ncc1-c1nnnn1-c1ccccc1 +544321,Fc1ccccc1-c1nc(-c2cnccc2)ncc1-c1nnnn1-c1ccccc1,396.13675,[M+H]+,30.0,test,Fc1ccccc1-c1nc(-c2cccnc2)ncc1-c1nnnn1-c1ccccc1 +544322,Fc1ccccc1-c1nc(-c2cnccc2)ncc1-c1nnnn1-c1ccccc1,396.13675,[M+H]+,20.0,test,Fc1ccccc1-c1nc(-c2cccnc2)ncc1-c1nnnn1-c1ccccc1 +544323,O=C(O)c1cccc(NC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2)C3=O)c1,385.083,[M-H]-,20.0,test,O=C(O)c1cccc(NC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2)C3=O)c1 +544324,O=C(O)c1cccc(NC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2)C3=O)c1,385.083,[M-H]-,20.0,test,O=C(O)c1cccc(NC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2)C3=O)c1 +544325,O=C(O)c1cccc(NC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2)C3=O)c1,385.083,[M-H]-,45.0,test,O=C(O)c1cccc(NC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2)C3=O)c1 +544326,O=C(O)c1cccc(NC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2)C3=O)c1,385.083,[M-H]-,60.0,test,O=C(O)c1cccc(NC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2)C3=O)c1 +544327,O=C(O)c1cccc(NC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2)C3=O)c1,385.083,[M-H]-,20.0,test,O=C(O)c1cccc(NC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2)C3=O)c1 +544328,O=C(O)c1cccc(NC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2)C3=O)c1,385.083,[M-H]-,45.0,test,O=C(O)c1cccc(NC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2)C3=O)c1 +544329,O=C(O)c1cccc(NC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2)C3=O)c1,385.083,[M-H]-,60.0,test,O=C(O)c1cccc(NC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2)C3=O)c1 +544330,O=C(O)c1cccc(NC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2)C3=O)c1,385.083,[M-H]-,20.0,test,O=C(O)c1cccc(NC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2)C3=O)c1 +544331,O=C(O)c1cccc(NC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2)C3=O)c1,421.05967,[M+Cl]-,20.0,test,O=C(O)c1cccc(NC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2)C3=O)c1 +544332,O=C(O)c1cccc(NC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2)C3=O)c1,421.05967,[M+Cl]-,20.0,test,O=C(O)c1cccc(NC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2)C3=O)c1 +544333,O=C(O)c1cccc(NC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2)C3=O)c1,421.05967,[M+Cl]-,60.0,test,O=C(O)c1cccc(NC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2)C3=O)c1 +544334,O=C(O)c1cccc(NC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2)C3=O)c1,421.05967,[M+Cl]-,15.0,test,O=C(O)c1cccc(NC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2)C3=O)c1 +544335,O=C(O)c1cccc(NC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2)C3=O)c1,421.05967,[M+Cl]-,20.0,test,O=C(O)c1cccc(NC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2)C3=O)c1 +544336,O=C(O)c1cccc(NC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2)C3=O)c1,431.08847,[M+FA]-,20.0,test,O=C(O)c1cccc(NC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2)C3=O)c1 +544337,O=C(O)c1cccc(NC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2)C3=O)c1,431.08847,[M+FA]-,20.0,test,O=C(O)c1cccc(NC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2)C3=O)c1 +544338,O=C(O)c1cccc(NC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2)C3=O)c1,431.08847,[M+FA]-,60.0,test,O=C(O)c1cccc(NC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2)C3=O)c1 +544339,O=C(O)c1cccc(NC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2)C3=O)c1,431.08847,[M+FA]-,15.0,test,O=C(O)c1cccc(NC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2)C3=O)c1 +544340,COc1ccc(OCC(=O)Nc2ccc3c(=O)c4cccc(Cl)c4oc3c2)cc1,408.06442,[M-H]-,20.0,test,COc1ccc(OCC(=O)Nc2ccc3c(=O)c4cccc(Cl)c4oc3c2)cc1 +544341,COc1ccc(OCC(=O)Nc2ccc3c(=O)c4cccc(Cl)c4oc3c2)cc1,408.06442,[M-H]-,20.0,test,COc1ccc(OCC(=O)Nc2ccc3c(=O)c4cccc(Cl)c4oc3c2)cc1 +544342,COc1ccc(OCC(=O)Nc2ccc3c(=O)c4cccc(Cl)c4oc3c2)cc1,408.06442,[M-H]-,45.0,test,COc1ccc(OCC(=O)Nc2ccc3c(=O)c4cccc(Cl)c4oc3c2)cc1 +544343,COc1ccc(OCC(=O)Nc2ccc3c(=O)c4cccc(Cl)c4oc3c2)cc1,408.06442,[M-H]-,60.0,test,COc1ccc(OCC(=O)Nc2ccc3c(=O)c4cccc(Cl)c4oc3c2)cc1 +544344,COc1ccc(OCC(=O)Nc2ccc3c(=O)c4cccc(Cl)c4oc3c2)cc1,408.06442,[M-H]-,20.0,test,COc1ccc(OCC(=O)Nc2ccc3c(=O)c4cccc(Cl)c4oc3c2)cc1 +544345,COc1ccc(OCC(=O)Nc2ccc3c(=O)c4cccc(Cl)c4oc3c2)cc1,408.06442,[M-H]-,45.0,test,COc1ccc(OCC(=O)Nc2ccc3c(=O)c4cccc(Cl)c4oc3c2)cc1 +544346,COc1ccc(OCC(=O)Nc2ccc3c(=O)c4cccc(Cl)c4oc3c2)cc1,408.06442,[M-H]-,60.0,test,COc1ccc(OCC(=O)Nc2ccc3c(=O)c4cccc(Cl)c4oc3c2)cc1 +544347,COc1ccc(OCC(=O)Nc2ccc3c(=O)c4cccc(Cl)c4oc3c2)cc1,408.06442,[M-H]-,20.0,test,COc1ccc(OCC(=O)Nc2ccc3c(=O)c4cccc(Cl)c4oc3c2)cc1 +544348,COc1ccc(OCC(=O)Nc2ccc3c(=O)c4cccc(Cl)c4oc3c2)cc1,444.0411,[M+Cl]-,20.0,test,COc1ccc(OCC(=O)Nc2ccc3c(=O)c4cccc(Cl)c4oc3c2)cc1 +544349,COc1ccc(OCC(=O)Nc2ccc3c(=O)c4cccc(Cl)c4oc3c2)cc1,444.0411,[M+Cl]-,20.0,test,COc1ccc(OCC(=O)Nc2ccc3c(=O)c4cccc(Cl)c4oc3c2)cc1 +544350,COc1ccc(OCC(=O)Nc2ccc3c(=O)c4cccc(Cl)c4oc3c2)cc1,444.0411,[M+Cl]-,60.0,test,COc1ccc(OCC(=O)Nc2ccc3c(=O)c4cccc(Cl)c4oc3c2)cc1 +544351,COc1ccc(OCC(=O)Nc2ccc3c(=O)c4cccc(Cl)c4oc3c2)cc1,410.07898,[M+H]+,20.0,test,COc1ccc(OCC(=O)Nc2ccc3c(=O)c4cccc(Cl)c4oc3c2)cc1 +544352,COc1ccc(OCC(=O)Nc2ccc3c(=O)c4cccc(Cl)c4oc3c2)cc1,410.07898,[M+H]+,20.0,test,COc1ccc(OCC(=O)Nc2ccc3c(=O)c4cccc(Cl)c4oc3c2)cc1 +544353,COc1ccc(OCC(=O)Nc2ccc3c(=O)c4cccc(Cl)c4oc3c2)cc1,410.07898,[M+H]+,60.0,test,COc1ccc(OCC(=O)Nc2ccc3c(=O)c4cccc(Cl)c4oc3c2)cc1 +544354,COc1ccc(OCC(=O)Nc2ccc3c(=O)c4cccc(Cl)c4oc3c2)cc1,410.07898,[M+H]+,30.0,test,COc1ccc(OCC(=O)Nc2ccc3c(=O)c4cccc(Cl)c4oc3c2)cc1 +544355,COc1ccc(OCC(=O)Nc2ccc3c(=O)c4cccc(Cl)c4oc3c2)cc1,410.07898,[M+H]+,20.0,test,COc1ccc(OCC(=O)Nc2ccc3c(=O)c4cccc(Cl)c4oc3c2)cc1 +544356,Cc1c(C(=O)NCC(=O)NCC(F)(F)F)ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c1,590.02452,[M+Cl]-,20.0,test,Cc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)NCC(=O)NCC(F)(F)F +544357,Cc1c(C(=O)NCC(=O)NCC(F)(F)F)ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c1,590.02452,[M+Cl]-,20.0,test,Cc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)NCC(=O)NCC(F)(F)F +544358,Cc1c(C(=O)NCC(=O)NCC(F)(F)F)ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c1,590.02452,[M+Cl]-,60.0,test,Cc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)NCC(=O)NCC(F)(F)F +544359,Cc1c(C(=O)NCC(=O)NCC(F)(F)F)ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c1,590.02452,[M+Cl]-,15.0,test,Cc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)NCC(=O)NCC(F)(F)F +544360,Cc1c(C(=O)NCC(=O)NCC(F)(F)F)ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c1,590.02452,[M+Cl]-,20.0,test,Cc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)NCC(=O)NCC(F)(F)F +544361,Cc1c(C(=O)NCC(=O)NCC(F)(F)F)ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c1,600.05332,[M+FA]-,20.0,test,Cc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)NCC(=O)NCC(F)(F)F +544362,Cc1c(C(=O)NCC(=O)NCC(F)(F)F)ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c1,600.05332,[M+FA]-,20.0,test,Cc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)NCC(=O)NCC(F)(F)F +544363,Cc1c(C(=O)NCC(=O)NCC(F)(F)F)ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c1,600.05332,[M+FA]-,60.0,test,Cc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)NCC(=O)NCC(F)(F)F +544364,Cc1c(C(=O)NCC(=O)NCC(F)(F)F)ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c1,600.05332,[M+FA]-,15.0,test,Cc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)NCC(=O)NCC(F)(F)F +544365,Cc1c(C(=O)NCC(=O)NCC(F)(F)F)ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c1,600.05332,[M+FA]-,20.0,test,Cc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)NCC(=O)NCC(F)(F)F +544366,Cc1c(C(=O)NCC(=O)NCC(F)(F)F)ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c1,554.04784,[M-H]-,20.0,test,Cc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)NCC(=O)NCC(F)(F)F +544367,Cc1c(C(=O)NCC(=O)NCC(F)(F)F)ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c1,554.04784,[M-H]-,20.0,test,Cc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)NCC(=O)NCC(F)(F)F +544368,Cc1c(C(=O)NCC(=O)NCC(F)(F)F)ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c1,554.04784,[M-H]-,60.0,test,Cc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)NCC(=O)NCC(F)(F)F +544369,Cc1c(C(=O)NCC(=O)NCC(F)(F)F)ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c1,554.04784,[M-H]-,30.0,test,Cc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)NCC(=O)NCC(F)(F)F +544370,Cc1c(C(=O)NCC(=O)NCC(F)(F)F)ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c1,554.04784,[M-H]-,20.0,test,Cc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)NCC(=O)NCC(F)(F)F +544371,Cc1c(C(=O)NCC(=O)NCC(F)(F)F)ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c1,590.02452,[M+Cl]-,20.0,test,Cc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)NCC(=O)NCC(F)(F)F +544372,Cc1c(C(=O)NCC(=O)NCC(F)(F)F)ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c1,590.02452,[M+Cl]-,20.0,test,Cc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)NCC(=O)NCC(F)(F)F +544373,Cc1c(C(=O)NCC(=O)NCC(F)(F)F)ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c1,600.05332,[M+FA]-,20.0,test,Cc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)NCC(=O)NCC(F)(F)F +544374,Cc1c(C(=O)NCC(=O)NCC(F)(F)F)ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c1,600.05332,[M+FA]-,20.0,test,Cc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)NCC(=O)NCC(F)(F)F +544375,Cc1c(C(=O)NCC(=O)NCC(F)(F)F)ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c1,600.05332,[M+FA]-,60.0,test,Cc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)NCC(=O)NCC(F)(F)F +544376,Cc1c(C(=O)NCC(=O)NCC(F)(F)F)ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c1,600.05332,[M+FA]-,15.0,test,Cc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)NCC(=O)NCC(F)(F)F +544377,Cc1c(C(=O)NCC(=O)NCC(F)(F)F)ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c1,600.05332,[M+FA]-,20.0,test,Cc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)NCC(=O)NCC(F)(F)F +544378,Cc1c(C(=O)NCC(=O)NCC(F)(F)F)ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c1,600.05332,[M+FA]-,60.0,test,Cc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)NCC(=O)NCC(F)(F)F +544379,Cc1c(C(=O)NCC(=O)NCC(F)(F)F)ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c1,600.05332,[M+FA]-,15.0,test,Cc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)NCC(=O)NCC(F)(F)F +544380,Cc1c(C(=O)NCC(=O)NCC(F)(F)F)ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c1,600.05332,[M+FA]-,20.0,test,Cc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)NCC(=O)NCC(F)(F)F +544381,Cc1c(C(=O)NCC(=O)NCC(F)(F)F)ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c1,556.06239,[M+H]+,20.0,test,Cc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)NCC(=O)NCC(F)(F)F +544382,Cc1c(C(=O)NCC(=O)NCC(F)(F)F)ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c1,556.06239,[M+H]+,60.0,test,Cc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)NCC(=O)NCC(F)(F)F +544383,Cc1c(C(=O)NCC(=O)NCC(F)(F)F)ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c1,556.06239,[M+H]+,20.0,test,Cc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)NCC(=O)NCC(F)(F)F +544384,C[C@H](Nc1c2[nH]cnc2ncn1)c1cc2c(c(Cl)ccc2)c(=O)n1-c1ccccc1,415.10796,[M-H]-,20.0,test,C[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1 +544385,C[C@H](Nc1c2[nH]cnc2ncn1)c1cc2c(c(Cl)ccc2)c(=O)n1-c1ccccc1,415.10796,[M-H]-,20.0,test,C[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1 +544386,C[C@H](Nc1c2[nH]cnc2ncn1)c1cc2c(c(Cl)ccc2)c(=O)n1-c1ccccc1,415.10796,[M-H]-,60.0,test,C[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1 +544387,C[C@H](Nc1c2[nH]cnc2ncn1)c1cc2c(c(Cl)ccc2)c(=O)n1-c1ccccc1,415.10796,[M-H]-,30.0,test,C[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1 +544388,C[C@H](Nc1c2[nH]cnc2ncn1)c1cc2c(c(Cl)ccc2)c(=O)n1-c1ccccc1,415.10796,[M-H]-,20.0,test,C[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1 +544389,C[C@H](Nc1c2[nH]cnc2ncn1)c1cc2c(c(Cl)ccc2)c(=O)n1-c1ccccc1,451.08464,[M+Cl]-,20.0,test,C[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1 +544390,C[C@H](Nc1c2[nH]cnc2ncn1)c1cc2c(c(Cl)ccc2)c(=O)n1-c1ccccc1,451.08464,[M+Cl]-,20.0,test,C[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1 +544391,C[C@H](Nc1c2[nH]cnc2ncn1)c1cc2c(c(Cl)ccc2)c(=O)n1-c1ccccc1,451.08464,[M+Cl]-,60.0,test,C[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1 +544392,C[C@H](Nc1c2[nH]cnc2ncn1)c1cc2c(c(Cl)ccc2)c(=O)n1-c1ccccc1,451.08464,[M+Cl]-,15.0,test,C[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1 +544393,C[C@H](Nc1c2[nH]cnc2ncn1)c1cc2c(c(Cl)ccc2)c(=O)n1-c1ccccc1,451.08464,[M+Cl]-,20.0,test,C[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1 +544394,C[C@H](Nc1c2[nH]cnc2ncn1)c1cc2c(c(Cl)ccc2)c(=O)n1-c1ccccc1,461.11344,[M+FA]-,20.0,test,C[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1 +544395,C[C@H](Nc1c2[nH]cnc2ncn1)c1cc2c(c(Cl)ccc2)c(=O)n1-c1ccccc1,461.11344,[M+FA]-,20.0,test,C[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1 +544396,C[C@H](Nc1c2[nH]cnc2ncn1)c1cc2c(c(Cl)ccc2)c(=O)n1-c1ccccc1,461.11344,[M+FA]-,60.0,test,C[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1 +544397,C[C@H](Nc1c2[nH]cnc2ncn1)c1cc2c(c(Cl)ccc2)c(=O)n1-c1ccccc1,461.11344,[M+FA]-,15.0,test,C[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1 +544398,C[C@H](Nc1c2[nH]cnc2ncn1)c1cc2c(c(Cl)ccc2)c(=O)n1-c1ccccc1,461.11344,[M+FA]-,20.0,test,C[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1 +544399,C[C@@H](Nc1c2[nH]cnc2ncn1)c1cc2c(c(Cl)ccc2)c(=O)n1-c1ccccc1,415.10796,[M-H]-,20.0,test,C[C@@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1 +544400,C[C@@H](Nc1c2[nH]cnc2ncn1)c1cc2c(c(Cl)ccc2)c(=O)n1-c1ccccc1,415.10796,[M-H]-,20.0,test,C[C@@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1 +544401,C[C@@H](Nc1c2[nH]cnc2ncn1)c1cc2c(c(Cl)ccc2)c(=O)n1-c1ccccc1,415.10796,[M-H]-,60.0,test,C[C@@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1 +544402,C[C@@H](Nc1c2[nH]cnc2ncn1)c1cc2c(c(Cl)ccc2)c(=O)n1-c1ccccc1,415.10796,[M-H]-,20.0,test,C[C@@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1 +544403,C[C@@H](Nc1c2[nH]cnc2ncn1)c1cc2c(c(Cl)ccc2)c(=O)n1-c1ccccc1,415.10796,[M-H]-,45.0,test,C[C@@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1 +544404,C[C@@H](Nc1c2[nH]cnc2ncn1)c1cc2c(c(Cl)ccc2)c(=O)n1-c1ccccc1,417.12251,[M+H]+,20.0,test,C[C@@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1 +544405,C[C@@H](Nc1c2[nH]cnc2ncn1)c1cc2c(c(Cl)ccc2)c(=O)n1-c1ccccc1,417.12251,[M+H]+,20.0,test,C[C@@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1 +544406,C[C@@H](Nc1c2[nH]cnc2ncn1)c1cc2c(c(Cl)ccc2)c(=O)n1-c1ccccc1,417.12251,[M+H]+,60.0,test,C[C@@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1 +544407,C[C@@H](Nc1c2[nH]cnc2ncn1)c1cc2c(c(Cl)ccc2)c(=O)n1-c1ccccc1,417.12251,[M+H]+,30.0,test,C[C@@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1 +544408,C[C@@H](Nc1c2[nH]cnc2ncn1)c1cc2c(c(Cl)ccc2)c(=O)n1-c1ccccc1,417.12251,[M+H]+,20.0,test,C[C@@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1 +544409,C[C@H](Nc1c2[nH]cnc2ncn1)c1cc2c(c(Cl)ccc2)c(=O)n1-c1ccccc1,417.12251,[M+H]+,20.0,test,C[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1 +544410,C[C@H](Nc1c2[nH]cnc2ncn1)c1cc2c(c(Cl)ccc2)c(=O)n1-c1ccccc1,417.12251,[M+H]+,20.0,test,C[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1 +544411,C[C@H](Nc1c2[nH]cnc2ncn1)c1cc2c(c(Cl)ccc2)c(=O)n1-c1ccccc1,417.12251,[M+H]+,60.0,test,C[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1 +544412,C[C@H](Nc1c2[nH]cnc2ncn1)c1cc2c(c(Cl)ccc2)c(=O)n1-c1ccccc1,417.12251,[M+H]+,30.0,test,C[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1 +544413,C[C@H](Nc1c2[nH]cnc2ncn1)c1cc2c(c(Cl)ccc2)c(=O)n1-c1ccccc1,417.12251,[M+H]+,20.0,test,C[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1 +544414,C[C@H](Nc1c2[nH]cnc2ncn1)c1cc2c(c(Cl)ccc2)c(=O)n1-c1ccccc1,417.12251,[M+H]+,60.0,test,C[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1 +544415,C[C@H](Nc1c2[nH]cnc2ncn1)c1cc2c(c(Cl)ccc2)c(=O)n1-c1ccccc1,417.12251,[M+H]+,30.0,test,C[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1 +544416,C[C@H](Nc1c2[nH]cnc2ncn1)c1cc2c(c(Cl)ccc2)c(=O)n1-c1ccccc1,417.12251,[M+H]+,20.0,test,C[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1 +544417,C[C@H](Nc1c2[nH]cnc2ncn1)c1cc2c(c(Cl)ccc2)c(=O)n1-c1ccccc1,415.10796,[M-H]-,20.0,test,C[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1 +544418,C[C@H](Nc1c2[nH]cnc2ncn1)c1cc2c(c(Cl)ccc2)c(=O)n1-c1ccccc1,415.10796,[M-H]-,20.0,test,C[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1 +544419,C[C@H](Nc1c2[nH]cnc2ncn1)c1cc2c(c(Cl)ccc2)c(=O)n1-c1ccccc1,415.10796,[M-H]-,60.0,test,C[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1 +544420,C[C@H](Nc1c2[nH]cnc2ncn1)c1cc2c(c(Cl)ccc2)c(=O)n1-c1ccccc1,415.10796,[M-H]-,30.0,test,C[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1 +544421,C[C@H](Nc1c2[nH]cnc2ncn1)c1cc2c(c(Cl)ccc2)c(=O)n1-c1ccccc1,415.10796,[M-H]-,20.0,test,C[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1 +544422,C[C@H](Nc1c2[nH]cnc2ncn1)c1cc2c(c(Cl)ccc2)c(=O)n1-c1ccccc1,415.10796,[M-H]-,45.0,test,C[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1 +544423,C[C@H](Nc1c2[nH]cnc2ncn1)c1cc2c(c(Cl)ccc2)c(=O)n1-c1ccccc1,415.10796,[M-H]-,60.0,test,C[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1 +544424,C[C@H](Nc1c2[nH]cnc2ncn1)c1cc2c(c(Cl)ccc2)c(=O)n1-c1ccccc1,415.10796,[M-H]-,20.0,test,C[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1 +544425,C[C@H](Nc1c2[nH]cnc2ncn1)c1cc2c(c(Cl)ccc2)c(=O)n1-c1ccccc1,451.08464,[M+Cl]-,20.0,test,C[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1 +544426,C[C@H](Nc1c2[nH]cnc2ncn1)c1cc2c(c(Cl)ccc2)c(=O)n1-c1ccccc1,451.08464,[M+Cl]-,20.0,test,C[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1 +544427,C[C@H](Nc1c2[nH]cnc2ncn1)c1cc2c(c(Cl)ccc2)c(=O)n1-c1ccccc1,451.08464,[M+Cl]-,60.0,test,C[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1 +544428,C[C@H](Nc1c2[nH]cnc2ncn1)c1cc2c(c(Cl)ccc2)c(=O)n1-c1ccccc1,417.12251,[M+H]+,20.0,test,C[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1 +544429,C[C@H](Nc1c2[nH]cnc2ncn1)c1cc2c(c(Cl)ccc2)c(=O)n1-c1ccccc1,417.12251,[M+H]+,20.0,test,C[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1 +544430,C[C@H](Nc1c2[nH]cnc2ncn1)c1cc2c(c(Cl)ccc2)c(=O)n1-c1ccccc1,417.12251,[M+H]+,60.0,test,C[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1 +544431,C[C@H](Nc1c2[nH]cnc2ncn1)c1cc2c(c(Cl)ccc2)c(=O)n1-c1ccccc1,417.12251,[M+H]+,30.0,test,C[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1 +544432,C[C@H](Nc1c2[nH]cnc2ncn1)c1cc2c(c(Cl)ccc2)c(=O)n1-c1ccccc1,417.12251,[M+H]+,20.0,test,C[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1 +544433,C[C@H](Nc1c2[nH]cnc2ncn1)c1cc2c(c(Cl)ccc2)c(=O)n1-c1ccccc1,417.12251,[M+H]+,60.0,test,C[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1 +544434,C[C@H](Nc1c2[nH]cnc2ncn1)c1cc2c(c(Cl)ccc2)c(=O)n1-c1ccccc1,417.12251,[M+H]+,30.0,test,C[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1 +544435,C[C@H](Nc1c2[nH]cnc2ncn1)c1cc2c(c(Cl)ccc2)c(=O)n1-c1ccccc1,417.12251,[M+H]+,20.0,test,C[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1 +544436,CS(=O)(=O)c1cc(C(=O)Nc2ccc(-c3nc(-c4ccccc4)n[nH]3)cc2)c(F)cc1,435.09326,[M-H]-,20.0,test,CS(=O)(=O)c1ccc(F)c(C(=O)Nc2ccc(-c3nc(-c4ccccc4)n[nH]3)cc2)c1 +544437,CS(=O)(=O)c1cc(C(=O)Nc2ccc(-c3nc(-c4ccccc4)n[nH]3)cc2)c(F)cc1,435.09326,[M-H]-,20.0,test,CS(=O)(=O)c1ccc(F)c(C(=O)Nc2ccc(-c3nc(-c4ccccc4)n[nH]3)cc2)c1 +544438,CS(=O)(=O)c1cc(C(=O)Nc2ccc(-c3nc(-c4ccccc4)n[nH]3)cc2)c(F)cc1,435.09326,[M-H]-,60.0,test,CS(=O)(=O)c1ccc(F)c(C(=O)Nc2ccc(-c3nc(-c4ccccc4)n[nH]3)cc2)c1 +544439,CS(=O)(=O)c1cc(C(=O)Nc2ccc(-c3nc(-c4ccccc4)n[nH]3)cc2)c(F)cc1,435.09326,[M-H]-,20.0,test,CS(=O)(=O)c1ccc(F)c(C(=O)Nc2ccc(-c3nc(-c4ccccc4)n[nH]3)cc2)c1 +544440,CS(=O)(=O)c1cc(C(=O)Nc2ccc(-c3nc(-c4ccccc4)n[nH]3)cc2)c(F)cc1,435.09326,[M-H]-,45.0,test,CS(=O)(=O)c1ccc(F)c(C(=O)Nc2ccc(-c3nc(-c4ccccc4)n[nH]3)cc2)c1 +544441,CS(=O)(=O)c1cc(C(=O)Nc2ccc(-c3nc(-c4ccccc4)n[nH]3)cc2)c(F)cc1,435.09326,[M-H]-,60.0,test,CS(=O)(=O)c1ccc(F)c(C(=O)Nc2ccc(-c3nc(-c4ccccc4)n[nH]3)cc2)c1 +544442,CS(=O)(=O)c1cc(C(=O)Nc2ccc(-c3nc(-c4ccccc4)n[nH]3)cc2)c(F)cc1,435.09326,[M-H]-,20.0,test,CS(=O)(=O)c1ccc(F)c(C(=O)Nc2ccc(-c3nc(-c4ccccc4)n[nH]3)cc2)c1 +544443,CS(=O)(=O)c1cc(C(=O)Nc2ccc(-c3nc(-c4ccccc4)n[nH]3)cc2)c(F)cc1,435.09326,[M-H]-,45.0,test,CS(=O)(=O)c1ccc(F)c(C(=O)Nc2ccc(-c3nc(-c4ccccc4)n[nH]3)cc2)c1 +544444,CS(=O)(=O)c1cc(C(=O)Nc2ccc(-c3nc(-c4ccccc4)n[nH]3)cc2)c(F)cc1,437.10782,[M+H]+,20.0,test,CS(=O)(=O)c1ccc(F)c(C(=O)Nc2ccc(-c3nc(-c4ccccc4)n[nH]3)cc2)c1 +544445,CS(=O)(=O)c1cc(C(=O)Nc2ccc(-c3nc(-c4ccccc4)n[nH]3)cc2)c(F)cc1,437.10782,[M+H]+,20.0,test,CS(=O)(=O)c1ccc(F)c(C(=O)Nc2ccc(-c3nc(-c4ccccc4)n[nH]3)cc2)c1 +544446,CS(=O)(=O)c1cc(C(=O)Nc2ccc(-c3nc(-c4ccccc4)n[nH]3)cc2)c(F)cc1,437.10782,[M+H]+,60.0,test,CS(=O)(=O)c1ccc(F)c(C(=O)Nc2ccc(-c3nc(-c4ccccc4)n[nH]3)cc2)c1 +544447,CS(=O)(=O)c1cc(C(=O)Nc2ccc(-c3nc(-c4ccccc4)n[nH]3)cc2)c(F)cc1,437.10782,[M+H]+,20.0,test,CS(=O)(=O)c1ccc(F)c(C(=O)Nc2ccc(-c3nc(-c4ccccc4)n[nH]3)cc2)c1 +544448,CS(=O)(=O)c1cc(C(=O)Nc2ccc(-c3nc(-c4ccccc4)n[nH]3)cc2)c(F)cc1,437.10782,[M+H]+,60.0,test,CS(=O)(=O)c1ccc(F)c(C(=O)Nc2ccc(-c3nc(-c4ccccc4)n[nH]3)cc2)c1 +544449,CS(=O)(=O)c1cc(C(=O)Nc2ccc(-c3nc(-c4ccccc4)n[nH]3)cc2)c(F)cc1,437.10782,[M+H]+,20.0,test,CS(=O)(=O)c1ccc(F)c(C(=O)Nc2ccc(-c3nc(-c4ccccc4)n[nH]3)cc2)c1 +544450,O=C(NCc1ccc(Cl)cc1)c1ccccc1C(=O)NCc1ccc(Cl)cc1,411.06726,[M-H]-,20.0,test,O=C(NCc1ccc(Cl)cc1)c1ccccc1C(=O)NCc1ccc(Cl)cc1 +544451,O=C(NCc1ccc(Cl)cc1)c1ccccc1C(=O)NCc1ccc(Cl)cc1,411.06726,[M-H]-,20.0,test,O=C(NCc1ccc(Cl)cc1)c1ccccc1C(=O)NCc1ccc(Cl)cc1 +544452,O=C(NCc1ccc(Cl)cc1)c1ccccc1C(=O)NCc1ccc(Cl)cc1,411.06726,[M-H]-,60.0,test,O=C(NCc1ccc(Cl)cc1)c1ccccc1C(=O)NCc1ccc(Cl)cc1 +544453,O=C(NCc1ccc(Cl)cc1)c1ccccc1C(=O)NCc1ccc(Cl)cc1,411.06726,[M-H]-,30.0,test,O=C(NCc1ccc(Cl)cc1)c1ccccc1C(=O)NCc1ccc(Cl)cc1 +544454,O=C(NCc1ccc(Cl)cc1)c1ccccc1C(=O)NCc1ccc(Cl)cc1,411.06726,[M-H]-,20.0,test,O=C(NCc1ccc(Cl)cc1)c1ccccc1C(=O)NCc1ccc(Cl)cc1 +544455,O=C(NCc1ccc(Cl)cc1)c1ccccc1C(=O)NCc1ccc(Cl)cc1,411.06726,[M-H]-,60.0,test,O=C(NCc1ccc(Cl)cc1)c1ccccc1C(=O)NCc1ccc(Cl)cc1 +544456,O=C(NCc1ccc(Cl)cc1)c1ccccc1C(=O)NCc1ccc(Cl)cc1,411.06726,[M-H]-,30.0,test,O=C(NCc1ccc(Cl)cc1)c1ccccc1C(=O)NCc1ccc(Cl)cc1 +544457,O=C(NCc1ccc(Cl)cc1)c1ccccc1C(=O)NCc1ccc(Cl)cc1,411.06726,[M-H]-,20.0,test,O=C(NCc1ccc(Cl)cc1)c1ccccc1C(=O)NCc1ccc(Cl)cc1 +544458,O=C(NCc1ccc(Cl)cc1)c1ccccc1C(=O)NCc1ccc(Cl)cc1,447.04393,[M+Cl]-,20.0,test,O=C(NCc1ccc(Cl)cc1)c1ccccc1C(=O)NCc1ccc(Cl)cc1 +544459,O=C(NCc1ccc(Cl)cc1)c1ccccc1C(=O)NCc1ccc(Cl)cc1,447.04393,[M+Cl]-,20.0,test,O=C(NCc1ccc(Cl)cc1)c1ccccc1C(=O)NCc1ccc(Cl)cc1 +544460,O=C(NCc1ccc(Cl)cc1)c1ccccc1C(=O)NCc1ccc(Cl)cc1,447.04393,[M+Cl]-,60.0,test,O=C(NCc1ccc(Cl)cc1)c1ccccc1C(=O)NCc1ccc(Cl)cc1 +544461,O=C(NCc1ccc(Cl)cc1)c1ccccc1C(=O)NCc1ccc(Cl)cc1,447.04393,[M+Cl]-,15.0,test,O=C(NCc1ccc(Cl)cc1)c1ccccc1C(=O)NCc1ccc(Cl)cc1 +544462,O=C(NCc1ccc(Cl)cc1)c1ccccc1C(=O)NCc1ccc(Cl)cc1,447.04393,[M+Cl]-,20.0,test,O=C(NCc1ccc(Cl)cc1)c1ccccc1C(=O)NCc1ccc(Cl)cc1 +544463,O=C(NCc1ccc(Cl)cc1)c1ccccc1C(=O)NCc1ccc(Cl)cc1,457.07274,[M+FA]-,20.0,test,O=C(NCc1ccc(Cl)cc1)c1ccccc1C(=O)NCc1ccc(Cl)cc1 +544464,O=C(NCc1ccc(Cl)cc1)c1ccccc1C(=O)NCc1ccc(Cl)cc1,457.07274,[M+FA]-,20.0,test,O=C(NCc1ccc(Cl)cc1)c1ccccc1C(=O)NCc1ccc(Cl)cc1 +544465,O=C(NCc1ccc(Cl)cc1)c1ccccc1C(=O)NCc1ccc(Cl)cc1,457.07274,[M+FA]-,60.0,test,O=C(NCc1ccc(Cl)cc1)c1ccccc1C(=O)NCc1ccc(Cl)cc1 +544466,O=C(NCc1ccc(Cl)cc1)c1ccccc1C(=O)NCc1ccc(Cl)cc1,457.07274,[M+FA]-,15.0,test,O=C(NCc1ccc(Cl)cc1)c1ccccc1C(=O)NCc1ccc(Cl)cc1 +544467,O=C(NCc1ccc(Cl)cc1)c1ccccc1C(=O)NCc1ccc(Cl)cc1,457.07274,[M+FA]-,20.0,test,O=C(NCc1ccc(Cl)cc1)c1ccccc1C(=O)NCc1ccc(Cl)cc1 +544468,O=C(NCc1ccc(Cl)cc1)c1ccccc1C(=O)NCc1ccc(Cl)cc1,413.08181,[M+H]+,20.0,test,O=C(NCc1ccc(Cl)cc1)c1ccccc1C(=O)NCc1ccc(Cl)cc1 +544469,O=C(NCc1ccc(Cl)cc1)c1ccccc1C(=O)NCc1ccc(Cl)cc1,413.08181,[M+H]+,20.0,test,O=C(NCc1ccc(Cl)cc1)c1ccccc1C(=O)NCc1ccc(Cl)cc1 +544470,O=C(NCc1ccc(Cl)cc1)c1ccccc1C(=O)NCc1ccc(Cl)cc1,413.08181,[M+H]+,60.0,test,O=C(NCc1ccc(Cl)cc1)c1ccccc1C(=O)NCc1ccc(Cl)cc1 +544471,O=C(NCc1ccc(Cl)cc1)c1ccccc1C(=O)NCc1ccc(Cl)cc1,413.08181,[M+H]+,15.0,test,O=C(NCc1ccc(Cl)cc1)c1ccccc1C(=O)NCc1ccc(Cl)cc1 +544472,O=C(NCc1ccc(Cl)cc1)c1ccccc1C(=O)NCc1ccc(Cl)cc1,413.08181,[M+H]+,20.0,test,O=C(NCc1ccc(Cl)cc1)c1ccccc1C(=O)NCc1ccc(Cl)cc1 +544473,CN(Cc1cccc2ccccc12)C(=O)c1nn(-c2ccc(OC(F)F)cc2)cn1,453.13798,[M+FA]-,15.0,test,CN(Cc1cccc2ccccc12)C(=O)c1ncn(-c2ccc(OC(F)F)cc2)n1 +544474,CN(Cc1cccc2ccccc12)C(=O)c1nn(-c2ccc(OC(F)F)cc2)cn1,453.13798,[M+FA]-,20.0,test,CN(Cc1cccc2ccccc12)C(=O)c1ncn(-c2ccc(OC(F)F)cc2)n1 +544475,CN(Cc1cccc2ccccc12)C(=O)c1nn(-c2ccc(OC(F)F)cc2)cn1,409.14706,[M+H]+,20.0,test,CN(Cc1cccc2ccccc12)C(=O)c1ncn(-c2ccc(OC(F)F)cc2)n1 +544476,CN(Cc1cccc2ccccc12)C(=O)c1nn(-c2ccc(OC(F)F)cc2)cn1,409.14706,[M+H]+,20.0,test,CN(Cc1cccc2ccccc12)C(=O)c1ncn(-c2ccc(OC(F)F)cc2)n1 +544477,CN(Cc1cccc2ccccc12)C(=O)c1nn(-c2ccc(OC(F)F)cc2)cn1,409.14706,[M+H]+,30.0,test,CN(Cc1cccc2ccccc12)C(=O)c1ncn(-c2ccc(OC(F)F)cc2)n1 +544478,CN(Cc1cccc2ccccc12)C(=O)c1nn(-c2ccc(OC(F)F)cc2)cn1,409.14706,[M+H]+,60.0,test,CN(Cc1cccc2ccccc12)C(=O)c1ncn(-c2ccc(OC(F)F)cc2)n1 +544479,CN(Cc1cccc2ccccc12)C(=O)c1nn(-c2ccc(OC(F)F)cc2)cn1,409.14706,[M+H]+,15.0,test,CN(Cc1cccc2ccccc12)C(=O)c1ncn(-c2ccc(OC(F)F)cc2)n1 +544480,CN(Cc1cccc2ccccc12)C(=O)c1nn(-c2ccc(OC(F)F)cc2)cn1,409.14706,[M+H]+,20.0,test,CN(Cc1cccc2ccccc12)C(=O)c1ncn(-c2ccc(OC(F)F)cc2)n1 +544481,CN(Cc1cccc2ccccc12)C(=O)c1nn(-c2ccc(OC(F)F)cc2)cn1,409.14706,[M+H]+,60.0,test,CN(Cc1cccc2ccccc12)C(=O)c1ncn(-c2ccc(OC(F)F)cc2)n1 +544482,CN(Cc1cccc2ccccc12)C(=O)c1nn(-c2ccc(OC(F)F)cc2)cn1,409.14706,[M+H]+,20.0,test,CN(Cc1cccc2ccccc12)C(=O)c1ncn(-c2ccc(OC(F)F)cc2)n1 +544483,Cc1c(CCC(=O)Nc2ccccc2F)c(=O)n(-c2nc(-c3ccc(F)cc3)cs2)[nH]1,439.10458,[M-H]-,20.0,test,Cc1[nH]n(-c2nc(-c3ccc(F)cc3)cs2)c(=O)c1CCC(=O)Nc1ccccc1F +544484,Cc1c(CCC(=O)Nc2ccccc2F)c(=O)n(-c2nc(-c3ccc(F)cc3)cs2)[nH]1,439.10458,[M-H]-,20.0,test,Cc1[nH]n(-c2nc(-c3ccc(F)cc3)cs2)c(=O)c1CCC(=O)Nc1ccccc1F +544485,Cc1c(CCC(=O)Nc2ccccc2F)c(=O)n(-c2nc(-c3ccc(F)cc3)cs2)[nH]1,439.10458,[M-H]-,60.0,test,Cc1[nH]n(-c2nc(-c3ccc(F)cc3)cs2)c(=O)c1CCC(=O)Nc1ccccc1F +544486,Cc1c(CCC(=O)Nc2ccccc2F)c(=O)n(-c2nc(-c3ccc(F)cc3)cs2)[nH]1,439.10458,[M-H]-,30.0,test,Cc1[nH]n(-c2nc(-c3ccc(F)cc3)cs2)c(=O)c1CCC(=O)Nc1ccccc1F +544487,Cc1c(CCC(=O)Nc2ccccc2F)c(=O)n(-c2nc(-c3ccc(F)cc3)cs2)[nH]1,439.10458,[M-H]-,20.0,test,Cc1[nH]n(-c2nc(-c3ccc(F)cc3)cs2)c(=O)c1CCC(=O)Nc1ccccc1F +544488,Cc1c(CCC(=O)Nc2ccccc2F)c(=O)n(-c2nc(-c3ccc(F)cc3)cs2)[nH]1,439.10458,[M-H]-,60.0,test,Cc1[nH]n(-c2nc(-c3ccc(F)cc3)cs2)c(=O)c1CCC(=O)Nc1ccccc1F +544489,Cc1c(CCC(=O)Nc2ccccc2F)c(=O)n(-c2nc(-c3ccc(F)cc3)cs2)[nH]1,439.10458,[M-H]-,30.0,test,Cc1[nH]n(-c2nc(-c3ccc(F)cc3)cs2)c(=O)c1CCC(=O)Nc1ccccc1F +544490,Cc1c(CCC(=O)Nc2ccccc2F)c(=O)n(-c2nc(-c3ccc(F)cc3)cs2)[nH]1,439.10458,[M-H]-,20.0,test,Cc1[nH]n(-c2nc(-c3ccc(F)cc3)cs2)c(=O)c1CCC(=O)Nc1ccccc1F +544491,Cc1csc(NC(=O)c2cn(Cc3cc(F)ccc3)nc2OCc2cc(F)ccc2)n1,441.11913,[M+H]+,20.0,test,Cc1csc(NC(=O)c2cn(Cc3cccc(F)c3)nc2OCc2cccc(F)c2)n1 +544492,Cc1csc(NC(=O)c2cn(Cc3cc(F)ccc3)nc2OCc2cc(F)ccc2)n1,441.11913,[M+H]+,20.0,test,Cc1csc(NC(=O)c2cn(Cc3cccc(F)c3)nc2OCc2cccc(F)c2)n1 +544493,Cc1csc(NC(=O)c2cn(Cc3cc(F)ccc3)nc2OCc2cc(F)ccc2)n1,441.11913,[M+H]+,60.0,test,Cc1csc(NC(=O)c2cn(Cc3cccc(F)c3)nc2OCc2cccc(F)c2)n1 +544494,Cc1csc(NC(=O)c2cn(Cc3cc(F)ccc3)nc2OCc2cc(F)ccc2)n1,441.11913,[M+H]+,30.0,test,Cc1csc(NC(=O)c2cn(Cc3cccc(F)c3)nc2OCc2cccc(F)c2)n1 +544495,Cc1csc(NC(=O)c2cn(Cc3cc(F)ccc3)nc2OCc2cc(F)ccc2)n1,441.11913,[M+H]+,20.0,test,Cc1csc(NC(=O)c2cn(Cc3cccc(F)c3)nc2OCc2cccc(F)c2)n1 +544496,Cc1csc(NC(=O)c2cn(Cc3cc(F)ccc3)nc2OCc2cc(F)ccc2)n1,441.11913,[M+H]+,60.0,test,Cc1csc(NC(=O)c2cn(Cc3cccc(F)c3)nc2OCc2cccc(F)c2)n1 +544497,Cc1csc(NC(=O)c2cn(Cc3cc(F)ccc3)nc2OCc2cc(F)ccc2)n1,441.11913,[M+H]+,30.0,test,Cc1csc(NC(=O)c2cn(Cc3cccc(F)c3)nc2OCc2cccc(F)c2)n1 +544498,Cc1csc(NC(=O)c2cn(Cc3cc(F)ccc3)nc2OCc2cc(F)ccc2)n1,441.11913,[M+H]+,20.0,test,Cc1csc(NC(=O)c2cn(Cc3cccc(F)c3)nc2OCc2cccc(F)c2)n1 +544499,Cc1c(CCC(=O)Nc2ccccc2F)c(=O)n(-c2nc(-c3ccc(F)cc3)cs2)[nH]1,441.11913,[M+H]+,20.0,test,Cc1[nH]n(-c2nc(-c3ccc(F)cc3)cs2)c(=O)c1CCC(=O)Nc1ccccc1F +544500,Cc1c(CCC(=O)Nc2ccccc2F)c(=O)n(-c2nc(-c3ccc(F)cc3)cs2)[nH]1,441.11913,[M+H]+,20.0,test,Cc1[nH]n(-c2nc(-c3ccc(F)cc3)cs2)c(=O)c1CCC(=O)Nc1ccccc1F +544501,Cc1c(CCC(=O)Nc2ccccc2F)c(=O)n(-c2nc(-c3ccc(F)cc3)cs2)[nH]1,441.11913,[M+H]+,60.0,test,Cc1[nH]n(-c2nc(-c3ccc(F)cc3)cs2)c(=O)c1CCC(=O)Nc1ccccc1F +544502,Cc1c(CCC(=O)Nc2ccccc2F)c(=O)n(-c2nc(-c3ccc(F)cc3)cs2)[nH]1,441.11913,[M+H]+,30.0,test,Cc1[nH]n(-c2nc(-c3ccc(F)cc3)cs2)c(=O)c1CCC(=O)Nc1ccccc1F +544503,Cc1c(CCC(=O)Nc2ccccc2F)c(=O)n(-c2nc(-c3ccc(F)cc3)cs2)[nH]1,441.11913,[M+H]+,20.0,test,Cc1[nH]n(-c2nc(-c3ccc(F)cc3)cs2)c(=O)c1CCC(=O)Nc1ccccc1F +544504,Cc1c(CCC(=O)Nc2ccccc2F)c(=O)n(-c2nc(-c3ccc(F)cc3)cs2)[nH]1,441.11913,[M+H]+,60.0,test,Cc1[nH]n(-c2nc(-c3ccc(F)cc3)cs2)c(=O)c1CCC(=O)Nc1ccccc1F +544505,Cc1c(CCC(=O)Nc2ccccc2F)c(=O)n(-c2nc(-c3ccc(F)cc3)cs2)[nH]1,441.11913,[M+H]+,30.0,test,Cc1[nH]n(-c2nc(-c3ccc(F)cc3)cs2)c(=O)c1CCC(=O)Nc1ccccc1F +544506,Cc1c(CCC(=O)Nc2ccccc2F)c(=O)n(-c2nc(-c3ccc(F)cc3)cs2)[nH]1,441.11913,[M+H]+,20.0,test,Cc1[nH]n(-c2nc(-c3ccc(F)cc3)cs2)c(=O)c1CCC(=O)Nc1ccccc1F +544507,Cc1csc(NC(=O)c2cn(Cc3cccc(F)c3)nc2OCc2cccc(F)c2)n1,439.10458,[M-H]-,20.0,test,Cc1csc(NC(=O)c2cn(Cc3cccc(F)c3)nc2OCc2cccc(F)c2)n1 +544508,Cc1csc(NC(=O)c2cn(Cc3cccc(F)c3)nc2OCc2cccc(F)c2)n1,439.10458,[M-H]-,20.0,test,Cc1csc(NC(=O)c2cn(Cc3cccc(F)c3)nc2OCc2cccc(F)c2)n1 +544509,Cc1csc(NC(=O)c2cn(Cc3cccc(F)c3)nc2OCc2cccc(F)c2)n1,439.10458,[M-H]-,45.0,test,Cc1csc(NC(=O)c2cn(Cc3cccc(F)c3)nc2OCc2cccc(F)c2)n1 +544510,Cc1csc(NC(=O)c2cn(Cc3cccc(F)c3)nc2OCc2cccc(F)c2)n1,439.10458,[M-H]-,60.0,test,Cc1csc(NC(=O)c2cn(Cc3cccc(F)c3)nc2OCc2cccc(F)c2)n1 +544511,Cc1csc(NC(=O)c2cn(Cc3cccc(F)c3)nc2OCc2cccc(F)c2)n1,439.10458,[M-H]-,20.0,test,Cc1csc(NC(=O)c2cn(Cc3cccc(F)c3)nc2OCc2cccc(F)c2)n1 +544512,Cc1csc(NC(=O)c2cn(Cc3cccc(F)c3)nc2OCc2cccc(F)c2)n1,441.11913,[M+H]+,20.0,test,Cc1csc(NC(=O)c2cn(Cc3cccc(F)c3)nc2OCc2cccc(F)c2)n1 +544513,Cc1csc(NC(=O)c2cn(Cc3cccc(F)c3)nc2OCc2cccc(F)c2)n1,441.11913,[M+H]+,20.0,test,Cc1csc(NC(=O)c2cn(Cc3cccc(F)c3)nc2OCc2cccc(F)c2)n1 +544514,Cc1csc(NC(=O)c2cn(Cc3cccc(F)c3)nc2OCc2cccc(F)c2)n1,441.11913,[M+H]+,60.0,test,Cc1csc(NC(=O)c2cn(Cc3cccc(F)c3)nc2OCc2cccc(F)c2)n1 +544515,Cc1csc(NC(=O)c2cn(Cc3cccc(F)c3)nc2OCc2cccc(F)c2)n1,441.11913,[M+H]+,30.0,test,Cc1csc(NC(=O)c2cn(Cc3cccc(F)c3)nc2OCc2cccc(F)c2)n1 +544516,Cc1csc(NC(=O)c2cn(Cc3cccc(F)c3)nc2OCc2cccc(F)c2)n1,441.11913,[M+H]+,20.0,test,Cc1csc(NC(=O)c2cn(Cc3cccc(F)c3)nc2OCc2cccc(F)c2)n1 +544517,Cc1csc(NC(=O)c2cn(Cc3cccc(F)c3)nc2OCc2cccc(F)c2)n1,441.11913,[M+H]+,60.0,test,Cc1csc(NC(=O)c2cn(Cc3cccc(F)c3)nc2OCc2cccc(F)c2)n1 +544518,Cc1csc(NC(=O)c2cn(Cc3cccc(F)c3)nc2OCc2cccc(F)c2)n1,441.11913,[M+H]+,30.0,test,Cc1csc(NC(=O)c2cn(Cc3cccc(F)c3)nc2OCc2cccc(F)c2)n1 +544519,Cc1csc(NC(=O)c2cn(Cc3cccc(F)c3)nc2OCc2cccc(F)c2)n1,441.11913,[M+H]+,20.0,test,Cc1csc(NC(=O)c2cn(Cc3cccc(F)c3)nc2OCc2cccc(F)c2)n1 +544520,O=C(NCCn1ncc2c(=O)n(Cc3ccccc3)cnc21)c1ccccc1C(F)(F)F,486.13946,[M+FA]-,20.0,test,O=C(NCCn1ncc2c(=O)n(Cc3ccccc3)cnc21)c1ccccc1C(F)(F)F +544521,O=C(NCCn1ncc2c(=O)n(Cc3ccccc3)cnc21)c1ccccc1C(F)(F)F,486.13946,[M+FA]-,20.0,test,O=C(NCCn1ncc2c(=O)n(Cc3ccccc3)cnc21)c1ccccc1C(F)(F)F +544522,O=C(NCCn1ncc2c(=O)n(Cc3ccccc3)cnc21)c1ccccc1C(F)(F)F,486.13946,[M+FA]-,60.0,test,O=C(NCCn1ncc2c(=O)n(Cc3ccccc3)cnc21)c1ccccc1C(F)(F)F +544523,O=C(NCCn1ncc2c(=O)n(Cc3ccccc3)cnc21)c1ccccc1C(F)(F)F,486.13946,[M+FA]-,15.0,test,O=C(NCCn1ncc2c(=O)n(Cc3ccccc3)cnc21)c1ccccc1C(F)(F)F +544524,O=C(NCCn1ncc2c(=O)n(Cc3ccccc3)cnc21)c1ccccc1C(F)(F)F,486.13946,[M+FA]-,20.0,test,O=C(NCCn1ncc2c(=O)n(Cc3ccccc3)cnc21)c1ccccc1C(F)(F)F +544525,O=C(NCCn1ncc2c(=O)n(Cc3ccccc3)cnc21)c1ccccc1C(F)(F)F,486.13946,[M+FA]-,60.0,test,O=C(NCCn1ncc2c(=O)n(Cc3ccccc3)cnc21)c1ccccc1C(F)(F)F +544526,O=C(NCCn1ncc2c(=O)n(Cc3ccccc3)cnc21)c1ccccc1C(F)(F)F,486.13946,[M+FA]-,20.0,test,O=C(NCCn1ncc2c(=O)n(Cc3ccccc3)cnc21)c1ccccc1C(F)(F)F +544527,O=C(NCCn1ncc2c(=O)n(Cc3ccccc3)cnc21)c1ccccc1C(F)(F)F,486.13946,[M+FA]-,15.0,test,O=C(NCCn1ncc2c(=O)n(Cc3ccccc3)cnc21)c1ccccc1C(F)(F)F +544528,O=C(NCCn1ncc2c(=O)n(Cc3ccccc3)cnc21)c1ccccc1C(F)(F)F,442.14853,[M+H]+,20.0,test,O=C(NCCn1ncc2c(=O)n(Cc3ccccc3)cnc21)c1ccccc1C(F)(F)F +544529,O=C(NCCn1ncc2c(=O)n(Cc3ccccc3)cnc21)c1ccccc1C(F)(F)F,442.14853,[M+H]+,20.0,test,O=C(NCCn1ncc2c(=O)n(Cc3ccccc3)cnc21)c1ccccc1C(F)(F)F +544530,O=C(NCCn1ncc2c(=O)n(Cc3ccccc3)cnc21)c1ccccc1C(F)(F)F,442.14853,[M+H]+,60.0,test,O=C(NCCn1ncc2c(=O)n(Cc3ccccc3)cnc21)c1ccccc1C(F)(F)F +544531,O=C(NCCn1ncc2c(=O)n(Cc3ccccc3)cnc21)c1ccccc1C(F)(F)F,442.14853,[M+H]+,30.0,test,O=C(NCCn1ncc2c(=O)n(Cc3ccccc3)cnc21)c1ccccc1C(F)(F)F +544532,O=C(NCCn1ncc2c(=O)n(Cc3ccccc3)cnc21)c1ccccc1C(F)(F)F,442.14853,[M+H]+,20.0,test,O=C(NCCn1ncc2c(=O)n(Cc3ccccc3)cnc21)c1ccccc1C(F)(F)F +544533,O=C(NCCn1ncc2c(=O)n(Cc3ccccc3)cnc21)c1ccccc1C(F)(F)F,442.14853,[M+H]+,60.0,test,O=C(NCCn1ncc2c(=O)n(Cc3ccccc3)cnc21)c1ccccc1C(F)(F)F +544534,O=C(NCCn1ncc2c(=O)n(Cc3ccccc3)cnc21)c1ccccc1C(F)(F)F,442.14853,[M+H]+,30.0,test,O=C(NCCn1ncc2c(=O)n(Cc3ccccc3)cnc21)c1ccccc1C(F)(F)F +544535,O=C(NCCn1ncc2c(=O)n(Cc3ccccc3)cnc21)c1ccccc1C(F)(F)F,442.14853,[M+H]+,20.0,test,O=C(NCCn1ncc2c(=O)n(Cc3ccccc3)cnc21)c1ccccc1C(F)(F)F +544536,Cc1cc(F)c(Nc2c3ccc(OCc4ccccc4)cc3ncn2)cc1O,374.13103,[M-H]-,20.0,test,Cc1cc(F)c(Nc2ncnc3cc(OCc4ccccc4)ccc23)cc1O +544537,Cc1cc(F)c(Nc2c3ccc(OCc4ccccc4)cc3ncn2)cc1O,374.13103,[M-H]-,20.0,test,Cc1cc(F)c(Nc2ncnc3cc(OCc4ccccc4)ccc23)cc1O +544538,Cc1cc(F)c(Nc2c3ccc(OCc4ccccc4)cc3ncn2)cc1O,374.13103,[M-H]-,60.0,test,Cc1cc(F)c(Nc2ncnc3cc(OCc4ccccc4)ccc23)cc1O +544539,Cc1cc(F)c(Nc2c3ccc(OCc4ccccc4)cc3ncn2)cc1O,374.13103,[M-H]-,30.0,test,Cc1cc(F)c(Nc2ncnc3cc(OCc4ccccc4)ccc23)cc1O +544540,Cc1cc(F)c(Nc2c3ccc(OCc4ccccc4)cc3ncn2)cc1O,374.13103,[M-H]-,20.0,test,Cc1cc(F)c(Nc2ncnc3cc(OCc4ccccc4)ccc23)cc1O +544541,Cc1cc(F)c(Nc2c3ccc(OCc4ccccc4)cc3ncn2)cc1O,376.14558,[M+H]+,20.0,test,Cc1cc(F)c(Nc2ncnc3cc(OCc4ccccc4)ccc23)cc1O +544542,Cc1cc(F)c(Nc2c3ccc(OCc4ccccc4)cc3ncn2)cc1O,376.14558,[M+H]+,20.0,test,Cc1cc(F)c(Nc2ncnc3cc(OCc4ccccc4)ccc23)cc1O +544543,Cc1cc(F)c(Nc2c3ccc(OCc4ccccc4)cc3ncn2)cc1O,376.14558,[M+H]+,60.0,test,Cc1cc(F)c(Nc2ncnc3cc(OCc4ccccc4)ccc23)cc1O +544544,Cc1cc(F)c(Nc2c3ccc(OCc4ccccc4)cc3ncn2)cc1O,376.14558,[M+H]+,20.0,test,Cc1cc(F)c(Nc2ncnc3cc(OCc4ccccc4)ccc23)cc1O +544545,Cc1cc(F)c(Nc2c3ccc(OCc4ccccc4)cc3ncn2)cc1O,376.14558,[M+H]+,45.0,test,Cc1cc(F)c(Nc2ncnc3cc(OCc4ccccc4)ccc23)cc1O +544546,Cc1cc(F)c(Nc2c3ccc(OCc4ccccc4)cc3ncn2)cc1O,376.14558,[M+H]+,60.0,test,Cc1cc(F)c(Nc2ncnc3cc(OCc4ccccc4)ccc23)cc1O +544547,Cc1cc(F)c(Nc2c3ccc(OCc4ccccc4)cc3ncn2)cc1O,376.14558,[M+H]+,45.0,test,Cc1cc(F)c(Nc2ncnc3cc(OCc4ccccc4)ccc23)cc1O +544548,O=c1c2ncccc2n(Cc2ccccc2F)c(=O)n1CCc1ccccc1,376.14558,[M+H]+,20.0,test,O=c1c2ncccc2n(Cc2ccccc2F)c(=O)n1CCc1ccccc1 +544549,O=c1c2ncccc2n(Cc2ccccc2F)c(=O)n1CCc1ccccc1,376.14558,[M+H]+,20.0,test,O=c1c2ncccc2n(Cc2ccccc2F)c(=O)n1CCc1ccccc1 +544550,O=c1c2ncccc2n(Cc2ccccc2F)c(=O)n1CCc1ccccc1,376.14558,[M+H]+,45.0,test,O=c1c2ncccc2n(Cc2ccccc2F)c(=O)n1CCc1ccccc1 +544551,O=c1c2ncccc2n(Cc2ccccc2F)c(=O)n1CCc1ccccc1,376.14558,[M+H]+,60.0,test,O=c1c2ncccc2n(Cc2ccccc2F)c(=O)n1CCc1ccccc1 +544552,O=c1c2ncccc2n(Cc2ccccc2F)c(=O)n1CCc1ccccc1,376.14558,[M+H]+,20.0,test,O=c1c2ncccc2n(Cc2ccccc2F)c(=O)n1CCc1ccccc1 +544553,O=c1c2ncccc2n(Cc2ccccc2F)c(=O)n1CCc1ccccc1,376.14558,[M+H]+,45.0,test,O=c1c2ncccc2n(Cc2ccccc2F)c(=O)n1CCc1ccccc1 +544554,O=c1c2ncccc2n(Cc2ccccc2F)c(=O)n1CCc1ccccc1,376.14558,[M+H]+,60.0,test,O=c1c2ncccc2n(Cc2ccccc2F)c(=O)n1CCc1ccccc1 +544555,O=c1c2ncccc2n(Cc2ccccc2F)c(=O)n1CCc1ccccc1,376.14558,[M+H]+,20.0,test,O=c1c2ncccc2n(Cc2ccccc2F)c(=O)n1CCc1ccccc1 +544556,CCN1C(=O)c2cccnc2Sc2cc(C(=O)NCc3cccc(F)c3)ccc21,406.1031,[M-H]-,20.0,test,CCN1C(=O)c2cccnc2Sc2cc(C(=O)NCc3cccc(F)c3)ccc21 +544557,CCN1C(=O)c2cccnc2Sc2cc(C(=O)NCc3cccc(F)c3)ccc21,406.1031,[M-H]-,20.0,test,CCN1C(=O)c2cccnc2Sc2cc(C(=O)NCc3cccc(F)c3)ccc21 +544558,CCN1C(=O)c2cccnc2Sc2cc(C(=O)NCc3cccc(F)c3)ccc21,406.1031,[M-H]-,45.0,test,CCN1C(=O)c2cccnc2Sc2cc(C(=O)NCc3cccc(F)c3)ccc21 +544559,CCN1C(=O)c2cccnc2Sc2cc(C(=O)NCc3cccc(F)c3)ccc21,406.1031,[M-H]-,60.0,test,CCN1C(=O)c2cccnc2Sc2cc(C(=O)NCc3cccc(F)c3)ccc21 +544560,CCN1C(=O)c2cccnc2Sc2cc(C(=O)NCc3cccc(F)c3)ccc21,406.1031,[M-H]-,20.0,test,CCN1C(=O)c2cccnc2Sc2cc(C(=O)NCc3cccc(F)c3)ccc21 +544561,CCN1C(=O)c2cccnc2Sc2cc(C(=O)NCc3cccc(F)c3)ccc21,406.1031,[M-H]-,20.0,test,CCN1C(=O)c2cccnc2Sc2cc(C(=O)NCc3cccc(F)c3)ccc21 +544562,CCN1C(=O)c2cccnc2Sc2cc(C(=O)NCc3cccc(F)c3)ccc21,406.1031,[M-H]-,45.0,test,CCN1C(=O)c2cccnc2Sc2cc(C(=O)NCc3cccc(F)c3)ccc21 +544563,CCN1C(=O)c2cccnc2Sc2cc(C(=O)NCc3cccc(F)c3)ccc21,406.1031,[M-H]-,60.0,test,CCN1C(=O)c2cccnc2Sc2cc(C(=O)NCc3cccc(F)c3)ccc21 +544564,CCN1C(=O)c2cccnc2Sc2cc(C(=O)NCc3cccc(F)c3)ccc21,442.07978,[M+Cl]-,20.0,test,CCN1C(=O)c2cccnc2Sc2cc(C(=O)NCc3cccc(F)c3)ccc21 +544565,CCN1C(=O)c2cccnc2Sc2cc(C(=O)NCc3cccc(F)c3)ccc21,442.07978,[M+Cl]-,15.0,test,CCN1C(=O)c2cccnc2Sc2cc(C(=O)NCc3cccc(F)c3)ccc21 +544566,CCN1C(=O)c2cccnc2Sc2cc(C(=O)NCc3cccc(F)c3)ccc21,452.10858,[M+FA]-,20.0,test,CCN1C(=O)c2cccnc2Sc2cc(C(=O)NCc3cccc(F)c3)ccc21 +544567,CCN1C(=O)c2cccnc2Sc2cc(C(=O)NCc3cccc(F)c3)ccc21,452.10858,[M+FA]-,20.0,test,CCN1C(=O)c2cccnc2Sc2cc(C(=O)NCc3cccc(F)c3)ccc21 +544568,CCN1C(=O)c2cccnc2Sc2cc(C(=O)NCc3cccc(F)c3)ccc21,452.10858,[M+FA]-,60.0,test,CCN1C(=O)c2cccnc2Sc2cc(C(=O)NCc3cccc(F)c3)ccc21 +544569,CCN1C(=O)c2cccnc2Sc2cc(C(=O)NCc3cccc(F)c3)ccc21,452.10858,[M+FA]-,15.0,test,CCN1C(=O)c2cccnc2Sc2cc(C(=O)NCc3cccc(F)c3)ccc21 +544570,CCN1C(=O)c2cccnc2Sc2cc(C(=O)NCc3cccc(F)c3)ccc21,452.10858,[M+FA]-,20.0,test,CCN1C(=O)c2cccnc2Sc2cc(C(=O)NCc3cccc(F)c3)ccc21 +544571,CCN1C(=O)c2cccnc2Sc2cc(C(=O)NCc3cccc(F)c3)ccc21,452.10858,[M+FA]-,20.0,test,CCN1C(=O)c2cccnc2Sc2cc(C(=O)NCc3cccc(F)c3)ccc21 +544572,CCN1C(=O)c2cccnc2Sc2cc(C(=O)NCc3cccc(F)c3)ccc21,452.10858,[M+FA]-,15.0,test,CCN1C(=O)c2cccnc2Sc2cc(C(=O)NCc3cccc(F)c3)ccc21 +544573,CCN1C(=O)c2cccnc2Sc2cc(C(=O)NCc3cccc(F)c3)ccc21,452.10858,[M+FA]-,60.0,test,CCN1C(=O)c2cccnc2Sc2cc(C(=O)NCc3cccc(F)c3)ccc21 +544574,CCN1C(=O)c2cccnc2Sc2cc(C(=O)NCc3cccc(F)c3)ccc21,408.11765,[M+H]+,20.0,test,CCN1C(=O)c2cccnc2Sc2cc(C(=O)NCc3cccc(F)c3)ccc21 +544575,CCN1C(=O)c2cccnc2Sc2cc(C(=O)NCc3cccc(F)c3)ccc21,408.11765,[M+H]+,20.0,test,CCN1C(=O)c2cccnc2Sc2cc(C(=O)NCc3cccc(F)c3)ccc21 +544576,CCN1C(=O)c2cccnc2Sc2cc(C(=O)NCc3cccc(F)c3)ccc21,408.11765,[M+H]+,60.0,test,CCN1C(=O)c2cccnc2Sc2cc(C(=O)NCc3cccc(F)c3)ccc21 +544577,CCN1C(=O)c2cccnc2Sc2cc(C(=O)NCc3cccc(F)c3)ccc21,408.11765,[M+H]+,30.0,test,CCN1C(=O)c2cccnc2Sc2cc(C(=O)NCc3cccc(F)c3)ccc21 +544578,CCN1C(=O)c2cccnc2Sc2cc(C(=O)NCc3cccc(F)c3)ccc21,408.11765,[M+H]+,20.0,test,CCN1C(=O)c2cccnc2Sc2cc(C(=O)NCc3cccc(F)c3)ccc21 +544579,CCN1C(=O)c2cccnc2Sc2cc(C(=O)NCc3cccc(F)c3)ccc21,408.11765,[M+H]+,60.0,test,CCN1C(=O)c2cccnc2Sc2cc(C(=O)NCc3cccc(F)c3)ccc21 +544580,CCN1C(=O)c2cccnc2Sc2cc(C(=O)NCc3cccc(F)c3)ccc21,408.11765,[M+H]+,30.0,test,CCN1C(=O)c2cccnc2Sc2cc(C(=O)NCc3cccc(F)c3)ccc21 +544581,CCN1C(=O)c2cccnc2Sc2cc(C(=O)NCc3cccc(F)c3)ccc21,408.11765,[M+H]+,20.0,test,CCN1C(=O)c2cccnc2Sc2cc(C(=O)NCc3cccc(F)c3)ccc21 +544582,O=C(CCOc1ccccc1)N(Cc1ccccn1)c1nc2c(F)cccc2s1,408.11765,[M+H]+,20.0,test,O=C(CCOc1ccccc1)N(Cc1ccccn1)c1nc2c(F)cccc2s1 +544583,O=C(CCOc1ccccc1)N(Cc1ccccn1)c1nc2c(F)cccc2s1,408.11765,[M+H]+,20.0,test,O=C(CCOc1ccccc1)N(Cc1ccccn1)c1nc2c(F)cccc2s1 +544584,O=C(CCOc1ccccc1)N(Cc1ccccn1)c1nc2c(F)cccc2s1,408.11765,[M+H]+,60.0,test,O=C(CCOc1ccccc1)N(Cc1ccccn1)c1nc2c(F)cccc2s1 +544585,O=C(CCOc1ccccc1)N(Cc1ccccn1)c1nc2c(F)cccc2s1,408.11765,[M+H]+,30.0,test,O=C(CCOc1ccccc1)N(Cc1ccccn1)c1nc2c(F)cccc2s1 +544586,O=C(CCOc1ccccc1)N(Cc1ccccn1)c1nc2c(F)cccc2s1,408.11765,[M+H]+,20.0,test,O=C(CCOc1ccccc1)N(Cc1ccccn1)c1nc2c(F)cccc2s1 +544587,O=C(CC(c1ccccc1)c1ccccc1)Nc1nc2ccccc2s1,357.10671,[M-H]-,20.0,test,O=C(CC(c1ccccc1)c1ccccc1)Nc1nc2ccccc2s1 +544588,O=C(CC(c1ccccc1)c1ccccc1)Nc1nc2ccccc2s1,357.10671,[M-H]-,20.0,test,O=C(CC(c1ccccc1)c1ccccc1)Nc1nc2ccccc2s1 +544589,O=C(CC(c1ccccc1)c1ccccc1)Nc1nc2ccccc2s1,357.10671,[M-H]-,60.0,test,O=C(CC(c1ccccc1)c1ccccc1)Nc1nc2ccccc2s1 +544590,O=C(CC(c1ccccc1)c1ccccc1)Nc1nc2ccccc2s1,357.10671,[M-H]-,30.0,test,O=C(CC(c1ccccc1)c1ccccc1)Nc1nc2ccccc2s1 +544591,O=C(CC(c1ccccc1)c1ccccc1)Nc1nc2ccccc2s1,357.10671,[M-H]-,20.0,test,O=C(CC(c1ccccc1)c1ccccc1)Nc1nc2ccccc2s1 +544592,O=C(CC(c1ccccc1)c1ccccc1)Nc1nc2ccccc2s1,357.10671,[M-H]-,60.0,test,O=C(CC(c1ccccc1)c1ccccc1)Nc1nc2ccccc2s1 +544593,O=C(CC(c1ccccc1)c1ccccc1)Nc1nc2ccccc2s1,357.10671,[M-H]-,30.0,test,O=C(CC(c1ccccc1)c1ccccc1)Nc1nc2ccccc2s1 +544594,O=C(CC(c1ccccc1)c1ccccc1)Nc1nc2ccccc2s1,357.10671,[M-H]-,20.0,test,O=C(CC(c1ccccc1)c1ccccc1)Nc1nc2ccccc2s1 +544595,O=C(CC(c1ccccc1)c1ccccc1)Nc1nc2ccccc2s1,359.12126,[M+H]+,20.0,test,O=C(CC(c1ccccc1)c1ccccc1)Nc1nc2ccccc2s1 +544596,O=C(CC(c1ccccc1)c1ccccc1)Nc1nc2ccccc2s1,359.12126,[M+H]+,20.0,test,O=C(CC(c1ccccc1)c1ccccc1)Nc1nc2ccccc2s1 +544597,O=C(CC(c1ccccc1)c1ccccc1)Nc1nc2ccccc2s1,359.12126,[M+H]+,60.0,test,O=C(CC(c1ccccc1)c1ccccc1)Nc1nc2ccccc2s1 +544598,O=C(CC(c1ccccc1)c1ccccc1)Nc1nc2ccccc2s1,359.12126,[M+H]+,30.0,test,O=C(CC(c1ccccc1)c1ccccc1)Nc1nc2ccccc2s1 +544599,O=C(CC(c1ccccc1)c1ccccc1)Nc1nc2ccccc2s1,359.12126,[M+H]+,20.0,test,O=C(CC(c1ccccc1)c1ccccc1)Nc1nc2ccccc2s1 +544600,O=C(Cc1cccc2ccccc12)NCc1cncc(-c2ccsc2)c1,357.10671,[M-H]-,20.0,test,O=C(Cc1cccc2ccccc12)NCc1cncc(-c2ccsc2)c1 +544601,O=C(Cc1cccc2ccccc12)NCc1cncc(-c2ccsc2)c1,357.10671,[M-H]-,20.0,test,O=C(Cc1cccc2ccccc12)NCc1cncc(-c2ccsc2)c1 +544602,O=C(Cc1cccc2ccccc12)NCc1cncc(-c2ccsc2)c1,357.10671,[M-H]-,60.0,test,O=C(Cc1cccc2ccccc12)NCc1cncc(-c2ccsc2)c1 +544603,O=C(Cc1cccc2ccccc12)NCc1cncc(-c2ccsc2)c1,357.10671,[M-H]-,30.0,test,O=C(Cc1cccc2ccccc12)NCc1cncc(-c2ccsc2)c1 +544604,O=C(Cc1cccc2ccccc12)NCc1cncc(-c2ccsc2)c1,357.10671,[M-H]-,20.0,test,O=C(Cc1cccc2ccccc12)NCc1cncc(-c2ccsc2)c1 +544605,O=C(Cc1cccc2ccccc12)NCc1cncc(-c2ccsc2)c1,393.08339,[M+Cl]-,20.0,test,O=C(Cc1cccc2ccccc12)NCc1cncc(-c2ccsc2)c1 +544606,O=C(Cc1cccc2ccccc12)NCc1cncc(-c2ccsc2)c1,403.11219,[M+FA]-,20.0,test,O=C(Cc1cccc2ccccc12)NCc1cncc(-c2ccsc2)c1 +544607,O=C(Cc1cccc2ccccc12)NCc1cncc(-c2ccsc2)c1,403.11219,[M+FA]-,20.0,test,O=C(Cc1cccc2ccccc12)NCc1cncc(-c2ccsc2)c1 +544608,O=C(Cc1cccc2ccccc12)NCc1cncc(-c2ccsc2)c1,403.11219,[M+FA]-,60.0,test,O=C(Cc1cccc2ccccc12)NCc1cncc(-c2ccsc2)c1 +544609,O=C(Cc1cccc2ccccc12)NCc1cncc(-c2ccsc2)c1,403.11219,[M+FA]-,15.0,test,O=C(Cc1cccc2ccccc12)NCc1cncc(-c2ccsc2)c1 +544610,O=C(Cc1cccc2ccccc12)NCc1cncc(-c2ccsc2)c1,403.11219,[M+FA]-,20.0,test,O=C(Cc1cccc2ccccc12)NCc1cncc(-c2ccsc2)c1 +544611,O=C(Cc1cccc2ccccc12)NCc1cncc(-c2ccsc2)c1,359.12126,[M+H]+,20.0,test,O=C(Cc1cccc2ccccc12)NCc1cncc(-c2ccsc2)c1 +544612,O=C(Cc1cccc2ccccc12)NCc1cncc(-c2ccsc2)c1,359.12126,[M+H]+,20.0,test,O=C(Cc1cccc2ccccc12)NCc1cncc(-c2ccsc2)c1 +544613,O=C(Cc1cccc2ccccc12)NCc1cncc(-c2ccsc2)c1,359.12126,[M+H]+,60.0,test,O=C(Cc1cccc2ccccc12)NCc1cncc(-c2ccsc2)c1 +544614,O=C(Cc1cccc2ccccc12)NCc1cncc(-c2ccsc2)c1,359.12126,[M+H]+,15.0,test,O=C(Cc1cccc2ccccc12)NCc1cncc(-c2ccsc2)c1 +544615,O=C(Cc1cccc2ccccc12)NCc1cncc(-c2ccsc2)c1,359.12126,[M+H]+,20.0,test,O=C(Cc1cccc2ccccc12)NCc1cncc(-c2ccsc2)c1 +544616,O=C(Cc1cccc2ccccc12)NCc1cncc(-c2ccsc2)c1,359.12126,[M+H]+,45.0,test,O=C(Cc1cccc2ccccc12)NCc1cncc(-c2ccsc2)c1 +544617,O=C(Cc1cccc2ccccc12)NCc1cncc(-c2ccsc2)c1,359.12126,[M+H]+,60.0,test,O=C(Cc1cccc2ccccc12)NCc1cncc(-c2ccsc2)c1 +544618,O=C(Cc1cccc2ccccc12)NCc1cncc(-c2ccsc2)c1,359.12126,[M+H]+,20.0,test,O=C(Cc1cccc2ccccc12)NCc1cncc(-c2ccsc2)c1 +544619,CCn1c2ccccc2c2c1ccc(-n1nncc1-c1ccccc1)c2,339.16042,[M+H]+,20.0,test,CCn1c2ccccc2c2cc(-n3nncc3-c3ccccc3)ccc21 +544620,CCn1c2ccccc2c2c1ccc(-n1nncc1-c1ccccc1)c2,339.16042,[M+H]+,20.0,test,CCn1c2ccccc2c2cc(-n3nncc3-c3ccccc3)ccc21 +544621,CCn1c2ccccc2c2c1ccc(-n1nncc1-c1ccccc1)c2,339.16042,[M+H]+,60.0,test,CCn1c2ccccc2c2cc(-n3nncc3-c3ccccc3)ccc21 +544622,CCn1c2ccccc2c2c1ccc(-n1nncc1-c1ccccc1)c2,339.16042,[M+H]+,20.0,test,CCn1c2ccccc2c2cc(-n3nncc3-c3ccccc3)ccc21 +544623,CCn1c2ccccc2c2c1ccc(-n1nncc1-c1ccccc1)c2,339.16042,[M+H]+,45.0,test,CCn1c2ccccc2c2cc(-n3nncc3-c3ccccc3)ccc21 +544624,CCn1c2ccccc2c2c1ccc(-n1nncc1-c1ccccc1)c2,339.16042,[M+H]+,60.0,test,CCn1c2ccccc2c2cc(-n3nncc3-c3ccccc3)ccc21 +544625,CCn1c2ccccc2c2c1ccc(-n1nncc1-c1ccccc1)c2,339.16042,[M+H]+,20.0,test,CCn1c2ccccc2c2cc(-n3nncc3-c3ccccc3)ccc21 +544626,CN(C)c1ccc(NC(=O)c2cc(N3C(=O)c4c(nccc4)C3=O)ccc2)cc1,385.13061,[M-H]-,20.0,test,CN(C)c1ccc(NC(=O)c2cccc(N3C(=O)c4cccnc4C3=O)c2)cc1 +544627,CN(C)c1ccc(NC(=O)c2cc(N3C(=O)c4c(nccc4)C3=O)ccc2)cc1,385.13061,[M-H]-,20.0,test,CN(C)c1ccc(NC(=O)c2cccc(N3C(=O)c4cccnc4C3=O)c2)cc1 +544628,CN(C)c1ccc(NC(=O)c2cc(N3C(=O)c4c(nccc4)C3=O)ccc2)cc1,385.13061,[M-H]-,60.0,test,CN(C)c1ccc(NC(=O)c2cccc(N3C(=O)c4cccnc4C3=O)c2)cc1 +544629,CN(C)c1ccc(NC(=O)c2cc(N3C(=O)c4c(nccc4)C3=O)ccc2)cc1,385.13061,[M-H]-,20.0,test,CN(C)c1ccc(NC(=O)c2cccc(N3C(=O)c4cccnc4C3=O)c2)cc1 +544630,CN(C)c1ccc(NC(=O)c2cc(N3C(=O)c4c(nccc4)C3=O)ccc2)cc1,385.13061,[M-H]-,45.0,test,CN(C)c1ccc(NC(=O)c2cccc(N3C(=O)c4cccnc4C3=O)c2)cc1 +544631,COc1ccc(-c2ccc(=O)n(CCCC(=O)Nc3ccc(F)c(C(F)(F)F)c3)n2)cc1,448.12898,[M-H]-,20.0,test,COc1ccc(-c2ccc(=O)n(CCCC(=O)Nc3ccc(F)c(C(F)(F)F)c3)n2)cc1 +544632,COc1ccc(-c2ccc(=O)n(CCCC(=O)Nc3ccc(F)c(C(F)(F)F)c3)n2)cc1,448.12898,[M-H]-,20.0,test,COc1ccc(-c2ccc(=O)n(CCCC(=O)Nc3ccc(F)c(C(F)(F)F)c3)n2)cc1 +544633,COc1ccc(-c2ccc(=O)n(CCCC(=O)Nc3ccc(F)c(C(F)(F)F)c3)n2)cc1,448.12898,[M-H]-,60.0,test,COc1ccc(-c2ccc(=O)n(CCCC(=O)Nc3ccc(F)c(C(F)(F)F)c3)n2)cc1 +544634,COc1ccc(-c2ccc(=O)n(CCCC(=O)Nc3ccc(F)c(C(F)(F)F)c3)n2)cc1,448.12898,[M-H]-,30.0,test,COc1ccc(-c2ccc(=O)n(CCCC(=O)Nc3ccc(F)c(C(F)(F)F)c3)n2)cc1 +544635,COc1ccc(-c2ccc(=O)n(CCCC(=O)Nc3ccc(F)c(C(F)(F)F)c3)n2)cc1,448.12898,[M-H]-,20.0,test,COc1ccc(-c2ccc(=O)n(CCCC(=O)Nc3ccc(F)c(C(F)(F)F)c3)n2)cc1 +544636,COc1ccc(-c2ccc(=O)n(CCCC(=O)Nc3ccc(F)c(C(F)(F)F)c3)n2)cc1,448.12898,[M-H]-,60.0,test,COc1ccc(-c2ccc(=O)n(CCCC(=O)Nc3ccc(F)c(C(F)(F)F)c3)n2)cc1 +544637,COc1ccc(-c2ccc(=O)n(CCCC(=O)Nc3ccc(F)c(C(F)(F)F)c3)n2)cc1,448.12898,[M-H]-,30.0,test,COc1ccc(-c2ccc(=O)n(CCCC(=O)Nc3ccc(F)c(C(F)(F)F)c3)n2)cc1 +544638,COc1ccc(-c2ccc(=O)n(CCCC(=O)Nc3ccc(F)c(C(F)(F)F)c3)n2)cc1,448.12898,[M-H]-,20.0,test,COc1ccc(-c2ccc(=O)n(CCCC(=O)Nc3ccc(F)c(C(F)(F)F)c3)n2)cc1 +544639,COc1ccc(-c2ccc(=O)n(CCCC(=O)Nc3ccc(F)c(C(F)(F)F)c3)n2)cc1,484.10566,[M+Cl]-,20.0,test,COc1ccc(-c2ccc(=O)n(CCCC(=O)Nc3ccc(F)c(C(F)(F)F)c3)n2)cc1 +544640,COc1ccc(-c2ccc(=O)n(CCCC(=O)Nc3ccc(F)c(C(F)(F)F)c3)n2)cc1,484.10566,[M+Cl]-,20.0,test,COc1ccc(-c2ccc(=O)n(CCCC(=O)Nc3ccc(F)c(C(F)(F)F)c3)n2)cc1 +544641,COc1ccc(-c2ccc(=O)n(CCCC(=O)Nc3ccc(F)c(C(F)(F)F)c3)n2)cc1,484.10566,[M+Cl]-,60.0,test,COc1ccc(-c2ccc(=O)n(CCCC(=O)Nc3ccc(F)c(C(F)(F)F)c3)n2)cc1 +544642,COc1ccc(-c2ccc(=O)n(CCCC(=O)Nc3ccc(F)c(C(F)(F)F)c3)n2)cc1,484.10566,[M+Cl]-,15.0,test,COc1ccc(-c2ccc(=O)n(CCCC(=O)Nc3ccc(F)c(C(F)(F)F)c3)n2)cc1 +544643,COc1ccc(-c2ccc(=O)n(CCCC(=O)Nc3ccc(F)c(C(F)(F)F)c3)n2)cc1,484.10566,[M+Cl]-,20.0,test,COc1ccc(-c2ccc(=O)n(CCCC(=O)Nc3ccc(F)c(C(F)(F)F)c3)n2)cc1 +544644,COc1ccc(-c2ccc(=O)n(CCCC(=O)Nc3ccc(F)c(C(F)(F)F)c3)n2)cc1,494.13446,[M+FA]-,20.0,test,COc1ccc(-c2ccc(=O)n(CCCC(=O)Nc3ccc(F)c(C(F)(F)F)c3)n2)cc1 +544645,COc1ccc(-c2ccc(=O)n(CCCC(=O)Nc3ccc(F)c(C(F)(F)F)c3)n2)cc1,494.13446,[M+FA]-,20.0,test,COc1ccc(-c2ccc(=O)n(CCCC(=O)Nc3ccc(F)c(C(F)(F)F)c3)n2)cc1 +544646,COc1ccc(-c2ccc(=O)n(CCCC(=O)Nc3ccc(F)c(C(F)(F)F)c3)n2)cc1,494.13446,[M+FA]-,60.0,test,COc1ccc(-c2ccc(=O)n(CCCC(=O)Nc3ccc(F)c(C(F)(F)F)c3)n2)cc1 +544647,COc1ccc(-c2ccc(=O)n(CCCC(=O)Nc3ccc(F)c(C(F)(F)F)c3)n2)cc1,494.13446,[M+FA]-,15.0,test,COc1ccc(-c2ccc(=O)n(CCCC(=O)Nc3ccc(F)c(C(F)(F)F)c3)n2)cc1 +544648,COc1ccc(-c2ccc(=O)n(CCCC(=O)Nc3ccc(F)c(C(F)(F)F)c3)n2)cc1,494.13446,[M+FA]-,20.0,test,COc1ccc(-c2ccc(=O)n(CCCC(=O)Nc3ccc(F)c(C(F)(F)F)c3)n2)cc1 +544649,COc1ccc(-c2ccc(=O)n(CCCC(=O)Nc3ccc(F)c(C(F)(F)F)c3)n2)cc1,494.13446,[M+FA]-,60.0,test,COc1ccc(-c2ccc(=O)n(CCCC(=O)Nc3ccc(F)c(C(F)(F)F)c3)n2)cc1 +544650,COc1ccc(-c2ccc(=O)n(CCCC(=O)Nc3ccc(F)c(C(F)(F)F)c3)n2)cc1,494.13446,[M+FA]-,20.0,test,COc1ccc(-c2ccc(=O)n(CCCC(=O)Nc3ccc(F)c(C(F)(F)F)c3)n2)cc1 +544651,COc1ccc(-c2ccc(=O)n(CCCC(=O)Nc3ccc(F)c(C(F)(F)F)c3)n2)cc1,494.13446,[M+FA]-,15.0,test,COc1ccc(-c2ccc(=O)n(CCCC(=O)Nc3ccc(F)c(C(F)(F)F)c3)n2)cc1 +544652,COc1ccc(-c2ccc(=O)n(CCCC(=O)Nc3ccc(F)c(C(F)(F)F)c3)n2)cc1,450.14353,[M+H]+,30.0,test,COc1ccc(-c2ccc(=O)n(CCCC(=O)Nc3ccc(F)c(C(F)(F)F)c3)n2)cc1 +544653,COc1ccc(-c2ccc(=O)n(CCCC(=O)Nc3ccc(F)c(C(F)(F)F)c3)n2)cc1,450.14353,[M+H]+,30.0,test,COc1ccc(-c2ccc(=O)n(CCCC(=O)Nc3ccc(F)c(C(F)(F)F)c3)n2)cc1 +544654,COc1ccc(-c2ccc(=O)n(CCCC(=O)Nc3ccc(F)c(C(F)(F)F)c3)n2)cc1,450.14353,[M+H]+,20.0,test,COc1ccc(-c2ccc(=O)n(CCCC(=O)Nc3ccc(F)c(C(F)(F)F)c3)n2)cc1 +544655,COc1ccc(-c2ccc(=O)n(CCCC(=O)Nc3ccc(F)c(C(F)(F)F)c3)n2)cc1,450.14353,[M+H]+,60.0,test,COc1ccc(-c2ccc(=O)n(CCCC(=O)Nc3ccc(F)c(C(F)(F)F)c3)n2)cc1 +544656,COc1ccc(-c2ccc(=O)n(CCCC(=O)Nc3ccc(F)c(C(F)(F)F)c3)n2)cc1,450.14353,[M+H]+,30.0,test,COc1ccc(-c2ccc(=O)n(CCCC(=O)Nc3ccc(F)c(C(F)(F)F)c3)n2)cc1 +544657,COc1ccc(-c2ccc(=O)n(CCCC(=O)Nc3ccc(F)c(C(F)(F)F)c3)n2)cc1,450.14353,[M+H]+,20.0,test,COc1ccc(-c2ccc(=O)n(CCCC(=O)Nc3ccc(F)c(C(F)(F)F)c3)n2)cc1 +544658,COc1ccc(-c2ccc(=O)n(CCCC(=O)Nc3ccc(F)c(C(F)(F)F)c3)n2)cc1,450.14353,[M+H]+,60.0,test,COc1ccc(-c2ccc(=O)n(CCCC(=O)Nc3ccc(F)c(C(F)(F)F)c3)n2)cc1 +544659,COc1ccc(-c2ccc(=O)n(CCCC(=O)Nc3ccc(F)c(C(F)(F)F)c3)n2)cc1,450.14353,[M+H]+,30.0,test,COc1ccc(-c2ccc(=O)n(CCCC(=O)Nc3ccc(F)c(C(F)(F)F)c3)n2)cc1 +544660,Nc1c(NC(=O)c2ccc(CNC(=O)/C=C/c3cnccc3)cc2)ccc(F)c1,389.14193,[M-H]-,20.0,test,Nc1cc(F)ccc1NC(=O)c1ccc(CNC(=O)/C=C/c2cccnc2)cc1 +544661,Nc1c(NC(=O)c2ccc(CNC(=O)/C=C/c3cnccc3)cc2)ccc(F)c1,389.14193,[M-H]-,20.0,test,Nc1cc(F)ccc1NC(=O)c1ccc(CNC(=O)/C=C/c2cccnc2)cc1 +544662,Nc1c(NC(=O)c2ccc(CNC(=O)/C=C/c3cnccc3)cc2)ccc(F)c1,389.14193,[M-H]-,60.0,test,Nc1cc(F)ccc1NC(=O)c1ccc(CNC(=O)/C=C/c2cccnc2)cc1 +544663,Nc1c(NC(=O)c2ccc(CNC(=O)/C=C/c3cnccc3)cc2)ccc(F)c1,389.14193,[M-H]-,20.0,test,Nc1cc(F)ccc1NC(=O)c1ccc(CNC(=O)/C=C/c2cccnc2)cc1 +544664,Nc1c(NC(=O)c2ccc(CNC(=O)/C=C/c3cnccc3)cc2)ccc(F)c1,389.14193,[M-H]-,45.0,test,Nc1cc(F)ccc1NC(=O)c1ccc(CNC(=O)/C=C/c2cccnc2)cc1 +544665,Nc1c(NC(=O)c2ccc(CNC(=O)/C=C/c3cnccc3)cc2)ccc(F)c1,391.15648,[M+H]+,20.0,test,Nc1cc(F)ccc1NC(=O)c1ccc(CNC(=O)/C=C/c2cccnc2)cc1 +544666,Nc1c(NC(=O)c2ccc(CNC(=O)/C=C/c3cnccc3)cc2)ccc(F)c1,391.15648,[M+H]+,20.0,test,Nc1cc(F)ccc1NC(=O)c1ccc(CNC(=O)/C=C/c2cccnc2)cc1 +544667,Nc1c(NC(=O)c2ccc(CNC(=O)/C=C/c3cnccc3)cc2)ccc(F)c1,391.15648,[M+H]+,60.0,test,Nc1cc(F)ccc1NC(=O)c1ccc(CNC(=O)/C=C/c2cccnc2)cc1 +544668,Nc1c(NC(=O)c2ccc(CNC(=O)/C=C/c3cnccc3)cc2)ccc(F)c1,391.15648,[M+H]+,30.0,test,Nc1cc(F)ccc1NC(=O)c1ccc(CNC(=O)/C=C/c2cccnc2)cc1 +544669,Nc1c(NC(=O)c2ccc(CNC(=O)/C=C/c3cnccc3)cc2)ccc(F)c1,391.15648,[M+H]+,20.0,test,Nc1cc(F)ccc1NC(=O)c1ccc(CNC(=O)/C=C/c2cccnc2)cc1 +544670,Nc1c(NC(=O)c2ccc(CNC(=O)/C=C/c3cnccc3)cc2)ccc(F)c1,389.14193,[M-H]-,45.0,test,Nc1cc(F)ccc1NC(=O)c1ccc(CNC(=O)/C=C/c2cccnc2)cc1 +544671,Nc1c(NC(=O)c2ccc(CNC(=O)/C=C/c3cnccc3)cc2)ccc(F)c1,389.14193,[M-H]-,45.0,test,Nc1cc(F)ccc1NC(=O)c1ccc(CNC(=O)/C=C/c2cccnc2)cc1 +544672,Nc1c(NC(=O)c2ccc(CNC(=O)/C=C/c3cnccc3)cc2)ccc(F)c1,389.14193,[M-H]-,20.0,test,Nc1cc(F)ccc1NC(=O)c1ccc(CNC(=O)/C=C/c2cccnc2)cc1 +544673,Nc1c(NC(=O)c2ccc(CNC(=O)/C=C/c3cnccc3)cc2)ccc(F)c1,389.14193,[M-H]-,60.0,test,Nc1cc(F)ccc1NC(=O)c1ccc(CNC(=O)/C=C/c2cccnc2)cc1 +544674,Nc1c(NC(=O)c2ccc(CNC(=O)/C=C/c3cnccc3)cc2)ccc(F)c1,389.14193,[M-H]-,45.0,test,Nc1cc(F)ccc1NC(=O)c1ccc(CNC(=O)/C=C/c2cccnc2)cc1 +544675,Nc1c(NC(=O)c2ccc(CNC(=O)/C=C/c3cnccc3)cc2)ccc(F)c1,391.15648,[M+H]+,20.0,test,Nc1cc(F)ccc1NC(=O)c1ccc(CNC(=O)/C=C/c2cccnc2)cc1 +544676,Nc1c(NC(=O)c2ccc(CNC(=O)/C=C/c3cnccc3)cc2)ccc(F)c1,391.15648,[M+H]+,20.0,test,Nc1cc(F)ccc1NC(=O)c1ccc(CNC(=O)/C=C/c2cccnc2)cc1 +544677,Nc1c(NC(=O)c2ccc(CNC(=O)/C=C/c3cnccc3)cc2)ccc(F)c1,391.15648,[M+H]+,60.0,test,Nc1cc(F)ccc1NC(=O)c1ccc(CNC(=O)/C=C/c2cccnc2)cc1 +544678,Nc1c(NC(=O)c2ccc(CNC(=O)/C=C/c3cnccc3)cc2)ccc(F)c1,391.15648,[M+H]+,30.0,test,Nc1cc(F)ccc1NC(=O)c1ccc(CNC(=O)/C=C/c2cccnc2)cc1 +544679,Nc1c(NC(=O)c2ccc(CNC(=O)/C=C/c3cnccc3)cc2)ccc(F)c1,391.15648,[M+H]+,20.0,test,Nc1cc(F)ccc1NC(=O)c1ccc(CNC(=O)/C=C/c2cccnc2)cc1 +544680,Nc1c(NC(=O)c2ccc(CNC(=O)/C=C/c3cnccc3)cc2)ccc(F)c1,391.15648,[M+H]+,60.0,test,Nc1cc(F)ccc1NC(=O)c1ccc(CNC(=O)/C=C/c2cccnc2)cc1 +544681,Nc1c(NC(=O)c2ccc(CNC(=O)/C=C/c3cnccc3)cc2)ccc(F)c1,391.15648,[M+H]+,30.0,test,Nc1cc(F)ccc1NC(=O)c1ccc(CNC(=O)/C=C/c2cccnc2)cc1 +544682,Nc1c(NC(=O)c2ccc(CNC(=O)/C=C/c3cnccc3)cc2)ccc(F)c1,391.15648,[M+H]+,20.0,test,Nc1cc(F)ccc1NC(=O)c1ccc(CNC(=O)/C=C/c2cccnc2)cc1 +544683,O=C(Cn1cnc(-c2ccc(F)cc2)cc1=O)NCCc1c[nH]c2ccccc12,389.14193,[M-H]-,20.0,test,O=C(Cn1cnc(-c2ccc(F)cc2)cc1=O)NCCc1c[nH]c2ccccc12 +544684,O=C(Cn1cnc(-c2ccc(F)cc2)cc1=O)NCCc1c[nH]c2ccccc12,389.14193,[M-H]-,20.0,test,O=C(Cn1cnc(-c2ccc(F)cc2)cc1=O)NCCc1c[nH]c2ccccc12 +544685,O=C(Cn1cnc(-c2ccc(F)cc2)cc1=O)NCCc1c[nH]c2ccccc12,389.14193,[M-H]-,60.0,test,O=C(Cn1cnc(-c2ccc(F)cc2)cc1=O)NCCc1c[nH]c2ccccc12 +544686,O=C(Cn1cnc(-c2ccc(F)cc2)cc1=O)NCCc1c[nH]c2ccccc12,389.14193,[M-H]-,30.0,test,O=C(Cn1cnc(-c2ccc(F)cc2)cc1=O)NCCc1c[nH]c2ccccc12 +544687,O=C(Cn1cnc(-c2ccc(F)cc2)cc1=O)NCCc1c[nH]c2ccccc12,389.14193,[M-H]-,20.0,test,O=C(Cn1cnc(-c2ccc(F)cc2)cc1=O)NCCc1c[nH]c2ccccc12 +544688,O=C(Cn1cnc(-c2ccc(F)cc2)cc1=O)NCCc1c[nH]c2ccccc12,435.14741,[M+FA]-,20.0,test,O=C(Cn1cnc(-c2ccc(F)cc2)cc1=O)NCCc1c[nH]c2ccccc12 +544689,O=C(Cn1cnc(-c2ccc(F)cc2)cc1=O)NCCc1c[nH]c2ccccc12,435.14741,[M+FA]-,20.0,test,O=C(Cn1cnc(-c2ccc(F)cc2)cc1=O)NCCc1c[nH]c2ccccc12 +544690,O=C(Cn1cnc(-c2ccc(F)cc2)cc1=O)NCCc1c[nH]c2ccccc12,435.14741,[M+FA]-,60.0,test,O=C(Cn1cnc(-c2ccc(F)cc2)cc1=O)NCCc1c[nH]c2ccccc12 +544691,O=C(Cn1cnc(-c2ccc(F)cc2)cc1=O)NCCc1c[nH]c2ccccc12,435.14741,[M+FA]-,15.0,test,O=C(Cn1cnc(-c2ccc(F)cc2)cc1=O)NCCc1c[nH]c2ccccc12 +544692,O=C(Cn1cnc(-c2ccc(F)cc2)cc1=O)NCCc1c[nH]c2ccccc12,435.14741,[M+FA]-,20.0,test,O=C(Cn1cnc(-c2ccc(F)cc2)cc1=O)NCCc1c[nH]c2ccccc12 +544693,O=C(Cn1cnc(-c2ccc(F)cc2)cc1=O)NCCc1c[nH]c2ccccc12,435.14741,[M+FA]-,20.0,test,O=C(Cn1cnc(-c2ccc(F)cc2)cc1=O)NCCc1c[nH]c2ccccc12 +544694,O=C(Cn1cnc(-c2ccc(F)cc2)cc1=O)NCCc1c[nH]c2ccccc12,435.14741,[M+FA]-,15.0,test,O=C(Cn1cnc(-c2ccc(F)cc2)cc1=O)NCCc1c[nH]c2ccccc12 +544695,O=C(Cn1cnc(-c2ccc(F)cc2)cc1=O)NCCc1c[nH]c2ccccc12,435.14741,[M+FA]-,60.0,test,O=C(Cn1cnc(-c2ccc(F)cc2)cc1=O)NCCc1c[nH]c2ccccc12 +544696,O=C(Cn1cnc(-c2ccc(F)cc2)cc1=O)NCCc1c[nH]c2ccccc12,391.15648,[M+H]+,20.0,test,O=C(Cn1cnc(-c2ccc(F)cc2)cc1=O)NCCc1c[nH]c2ccccc12 +544697,O=C(Cn1cnc(-c2ccc(F)cc2)cc1=O)NCCc1c[nH]c2ccccc12,391.15648,[M+H]+,20.0,test,O=C(Cn1cnc(-c2ccc(F)cc2)cc1=O)NCCc1c[nH]c2ccccc12 +544698,O=C(Cn1cnc(-c2ccc(F)cc2)cc1=O)NCCc1c[nH]c2ccccc12,391.15648,[M+H]+,60.0,test,O=C(Cn1cnc(-c2ccc(F)cc2)cc1=O)NCCc1c[nH]c2ccccc12 +544699,O=C(Cn1cnc(-c2ccc(F)cc2)cc1=O)NCCc1c[nH]c2ccccc12,391.15648,[M+H]+,15.0,test,O=C(Cn1cnc(-c2ccc(F)cc2)cc1=O)NCCc1c[nH]c2ccccc12 +544700,O=C(Cn1cnc(-c2ccc(F)cc2)cc1=O)NCCc1c[nH]c2ccccc12,391.15648,[M+H]+,20.0,test,O=C(Cn1cnc(-c2ccc(F)cc2)cc1=O)NCCc1c[nH]c2ccccc12 +544701,Cc1ccc(-n2nc3c(=O)n(CC(=O)c4ccc(F)cc4)nc(C)c3c2C)cc1,391.15648,[M+H]+,20.0,test,Cc1ccc(-n2nc3c(=O)n(CC(=O)c4ccc(F)cc4)nc(C)c3c2C)cc1 +544702,Cc1ccc(-n2nc3c(=O)n(CC(=O)c4ccc(F)cc4)nc(C)c3c2C)cc1,391.15648,[M+H]+,20.0,test,Cc1ccc(-n2nc3c(=O)n(CC(=O)c4ccc(F)cc4)nc(C)c3c2C)cc1 +544703,Cc1ccc(-n2nc3c(=O)n(CC(=O)c4ccc(F)cc4)nc(C)c3c2C)cc1,391.15648,[M+H]+,45.0,test,Cc1ccc(-n2nc3c(=O)n(CC(=O)c4ccc(F)cc4)nc(C)c3c2C)cc1 +544704,Cc1ccc(-n2nc3c(=O)n(CC(=O)c4ccc(F)cc4)nc(C)c3c2C)cc1,391.15648,[M+H]+,60.0,test,Cc1ccc(-n2nc3c(=O)n(CC(=O)c4ccc(F)cc4)nc(C)c3c2C)cc1 +544705,Cc1ccc(-n2nc3c(=O)n(CC(=O)c4ccc(F)cc4)nc(C)c3c2C)cc1,391.15648,[M+H]+,20.0,test,Cc1ccc(-n2nc3c(=O)n(CC(=O)c4ccc(F)cc4)nc(C)c3c2C)cc1 +544706,Cc1ccc(-n2nc3c(=O)n(CC(=O)c4ccc(F)cc4)nc(C)c3c2C)cc1,391.15648,[M+H]+,45.0,test,Cc1ccc(-n2nc3c(=O)n(CC(=O)c4ccc(F)cc4)nc(C)c3c2C)cc1 +544707,Cc1ccc(-n2nc3c(=O)n(CC(=O)c4ccc(F)cc4)nc(C)c3c2C)cc1,391.15648,[M+H]+,60.0,test,Cc1ccc(-n2nc3c(=O)n(CC(=O)c4ccc(F)cc4)nc(C)c3c2C)cc1 +544708,Cc1ccc(-n2nc3c(=O)n(CC(=O)c4ccc(F)cc4)nc(C)c3c2C)cc1,391.15648,[M+H]+,20.0,test,Cc1ccc(-n2nc3c(=O)n(CC(=O)c4ccc(F)cc4)nc(C)c3c2C)cc1 +544709,Cc1ccccc1-c1cccc(COc2cc(F)c(OCC(=O)O)cc2)c1,365.11946,[M-H]-,20.0,test,Cc1ccccc1-c1cccc(COc2ccc(OCC(=O)O)c(F)c2)c1 +544710,Cc1ccccc1-c1cccc(COc2cc(F)c(OCC(=O)O)cc2)c1,365.11946,[M-H]-,20.0,test,Cc1ccccc1-c1cccc(COc2ccc(OCC(=O)O)c(F)c2)c1 +544711,Cc1ccccc1-c1cccc(COc2cc(F)c(OCC(=O)O)cc2)c1,365.11946,[M-H]-,60.0,test,Cc1ccccc1-c1cccc(COc2ccc(OCC(=O)O)c(F)c2)c1 +544712,Cc1ccccc1-c1cccc(COc2cc(F)c(OCC(=O)O)cc2)c1,365.11946,[M-H]-,15.0,test,Cc1ccccc1-c1cccc(COc2ccc(OCC(=O)O)c(F)c2)c1 +544713,Cc1ccccc1-c1cccc(COc2cc(F)c(OCC(=O)O)cc2)c1,365.11946,[M-H]-,20.0,test,Cc1ccccc1-c1cccc(COc2ccc(OCC(=O)O)c(F)c2)c1 +544714,O=C(CSc1nc2c(c(-c3cccs3)cs2)c(=O)n1-c1ccccc1)N1CCCC1,454.07122,[M+H]+,20.0,test,O=C(CSc1nc2scc(-c3cccs3)c2c(=O)n1-c1ccccc1)N1CCCC1 +544715,O=C(CSc1nc2c(c(-c3cccs3)cs2)c(=O)n1-c1ccccc1)N1CCCC1,454.07122,[M+H]+,20.0,test,O=C(CSc1nc2scc(-c3cccs3)c2c(=O)n1-c1ccccc1)N1CCCC1 +544716,O=C(CSc1nc2c(c(-c3cccs3)cs2)c(=O)n1-c1ccccc1)N1CCCC1,454.07122,[M+H]+,60.0,test,O=C(CSc1nc2scc(-c3cccs3)c2c(=O)n1-c1ccccc1)N1CCCC1 +544717,O=C(CSc1nc2c(c(-c3cccs3)cs2)c(=O)n1-c1ccccc1)N1CCCC1,454.07122,[M+H]+,15.0,test,O=C(CSc1nc2scc(-c3cccs3)c2c(=O)n1-c1ccccc1)N1CCCC1 +544718,O=C(CSc1nc2c(c(-c3cccs3)cs2)c(=O)n1-c1ccccc1)N1CCCC1,454.07122,[M+H]+,20.0,test,O=C(CSc1nc2scc(-c3cccs3)c2c(=O)n1-c1ccccc1)N1CCCC1 +544719,O=C(CSc1nc2c(c(-c3cccs3)cs2)c(=O)n1-c1ccccc1)N1CCCC1,454.07122,[M+H]+,60.0,test,O=C(CSc1nc2scc(-c3cccs3)c2c(=O)n1-c1ccccc1)N1CCCC1 +544720,O=C(CSc1nc2c(c(-c3cccs3)cs2)c(=O)n1-c1ccccc1)N1CCCC1,454.07122,[M+H]+,15.0,test,O=C(CSc1nc2scc(-c3cccs3)c2c(=O)n1-c1ccccc1)N1CCCC1 +544721,O=C(CSc1nc2c(c(-c3cccs3)cs2)c(=O)n1-c1ccccc1)N1CCCC1,454.07122,[M+H]+,20.0,test,O=C(CSc1nc2scc(-c3cccs3)c2c(=O)n1-c1ccccc1)N1CCCC1 +544722,COc1cccc(NCC(O)Cn2c3c(cc(Br)cc3)c3c2ccc(Br)c3)c1,502.99643,[M+H]+,30.0,test,COc1cccc(NCC(O)Cn2c3ccc(Br)cc3c3cc(Br)ccc32)c1 +544723,COc1cccc(NCC(O)Cn2c3c(cc(Br)cc3)c3c2ccc(Br)c3)c1,502.99643,[M+H]+,30.0,test,COc1cccc(NCC(O)Cn2c3ccc(Br)cc3c3cc(Br)ccc32)c1 +544724,COc1cccc(NCC(O)Cn2c3c(cc(Br)cc3)c3c2ccc(Br)c3)c1,502.99643,[M+H]+,20.0,test,COc1cccc(NCC(O)Cn2c3ccc(Br)cc3c3cc(Br)ccc32)c1 +544725,COc1cccc(NCC(O)Cn2c3c(cc(Br)cc3)c3c2ccc(Br)c3)c1,502.99643,[M+H]+,60.0,test,COc1cccc(NCC(O)Cn2c3ccc(Br)cc3c3cc(Br)ccc32)c1 +544726,COc1cccc(NCC(O)Cn2c3c(cc(Br)cc3)c3c2ccc(Br)c3)c1,502.99643,[M+H]+,30.0,test,COc1cccc(NCC(O)Cn2c3ccc(Br)cc3c3cc(Br)ccc32)c1 +544727,CCCn1c(-c2ccc(Br)cc2)nc2c1nc(NCc1ccc(F)cc1)cc2,439.09281,[M+H]+,20.0,test,CCCn1c(-c2ccc(Br)cc2)nc2ccc(NCc3ccc(F)cc3)nc21 +544728,CCCn1c(-c2ccc(Br)cc2)nc2c1nc(NCc1ccc(F)cc1)cc2,439.09281,[M+H]+,20.0,test,CCCn1c(-c2ccc(Br)cc2)nc2ccc(NCc3ccc(F)cc3)nc21 +544729,CCCn1c(-c2ccc(Br)cc2)nc2c1nc(NCc1ccc(F)cc1)cc2,439.09281,[M+H]+,60.0,test,CCCn1c(-c2ccc(Br)cc2)nc2ccc(NCc3ccc(F)cc3)nc21 +544730,CCCn1c(-c2ccc(Br)cc2)nc2c1nc(NCc1ccc(F)cc1)cc2,439.09281,[M+H]+,20.0,test,CCCn1c(-c2ccc(Br)cc2)nc2ccc(NCc3ccc(F)cc3)nc21 +544731,CCCn1c(-c2ccc(Br)cc2)nc2c1nc(NCc1ccc(F)cc1)cc2,439.09281,[M+H]+,45.0,test,CCCn1c(-c2ccc(Br)cc2)nc2ccc(NCc3ccc(F)cc3)nc21 +544732,O=C(Nc1ccc(Br)cc1)C1CCCN(c2ncc(-c3cc(F)ccc3)cn2)C1,455.08773,[M+H]+,20.0,test,O=C(Nc1ccc(Br)cc1)C1CCCN(c2ncc(-c3cccc(F)c3)cn2)C1 +544733,O=C(Nc1ccc(Br)cc1)C1CCCN(c2ncc(-c3cc(F)ccc3)cn2)C1,455.08773,[M+H]+,20.0,test,O=C(Nc1ccc(Br)cc1)C1CCCN(c2ncc(-c3cccc(F)c3)cn2)C1 +544734,O=C(Nc1ccc(Br)cc1)C1CCCN(c2ncc(-c3cc(F)ccc3)cn2)C1,455.08773,[M+H]+,60.0,test,O=C(Nc1ccc(Br)cc1)C1CCCN(c2ncc(-c3cccc(F)c3)cn2)C1 +544735,O=C(Nc1ccc(Br)cc1)C1CCCN(c2ncc(-c3cc(F)ccc3)cn2)C1,455.08773,[M+H]+,30.0,test,O=C(Nc1ccc(Br)cc1)C1CCCN(c2ncc(-c3cccc(F)c3)cn2)C1 +544736,O=C(Nc1ccc(Br)cc1)C1CCCN(c2ncc(-c3cc(F)ccc3)cn2)C1,455.08773,[M+H]+,20.0,test,O=C(Nc1ccc(Br)cc1)C1CCCN(c2ncc(-c3cccc(F)c3)cn2)C1 +544737,O=C(c1c[nH]c(=O)n(Cc2ccccc2F)c1=O)N1CCN(c2ccccc2Cl)CC1,441.11352,[M-H]-,20.0,test,O=C(c1c[nH]c(=O)n(Cc2ccccc2F)c1=O)N1CCN(c2ccccc2Cl)CC1 +544738,O=C(c1c[nH]c(=O)n(Cc2ccccc2F)c1=O)N1CCN(c2ccccc2Cl)CC1,441.11352,[M-H]-,20.0,test,O=C(c1c[nH]c(=O)n(Cc2ccccc2F)c1=O)N1CCN(c2ccccc2Cl)CC1 +544739,O=C(c1c[nH]c(=O)n(Cc2ccccc2F)c1=O)N1CCN(c2ccccc2Cl)CC1,441.11352,[M-H]-,60.0,test,O=C(c1c[nH]c(=O)n(Cc2ccccc2F)c1=O)N1CCN(c2ccccc2Cl)CC1 +544740,O=C(c1c[nH]c(=O)n(Cc2ccccc2F)c1=O)N1CCN(c2ccccc2Cl)CC1,441.11352,[M-H]-,20.0,test,O=C(c1c[nH]c(=O)n(Cc2ccccc2F)c1=O)N1CCN(c2ccccc2Cl)CC1 +544741,O=C(c1c[nH]c(=O)n(Cc2ccccc2F)c1=O)N1CCN(c2ccccc2Cl)CC1,441.11352,[M-H]-,45.0,test,O=C(c1c[nH]c(=O)n(Cc2ccccc2F)c1=O)N1CCN(c2ccccc2Cl)CC1 +544742,O=C(c1c[nH]c(=O)n(Cc2ccccc2F)c1=O)N1CCN(c2ccccc2Cl)CC1,441.11352,[M-H]-,60.0,test,O=C(c1c[nH]c(=O)n(Cc2ccccc2F)c1=O)N1CCN(c2ccccc2Cl)CC1 +544743,O=C(c1c[nH]c(=O)n(Cc2ccccc2F)c1=O)N1CCN(c2ccccc2Cl)CC1,441.11352,[M-H]-,20.0,test,O=C(c1c[nH]c(=O)n(Cc2ccccc2F)c1=O)N1CCN(c2ccccc2Cl)CC1 +544744,O=C(c1c[nH]c(=O)n(Cc2ccccc2F)c1=O)N1CCN(c2ccccc2Cl)CC1,441.11352,[M-H]-,45.0,test,O=C(c1c[nH]c(=O)n(Cc2ccccc2F)c1=O)N1CCN(c2ccccc2Cl)CC1 +544745,O=C(c1c[nH]c(=O)n(Cc2ccccc2F)c1=O)N1CCN(c2ccccc2Cl)CC1,443.12807,[M+H]+,20.0,test,O=C(c1c[nH]c(=O)n(Cc2ccccc2F)c1=O)N1CCN(c2ccccc2Cl)CC1 +544746,O=C(c1c[nH]c(=O)n(Cc2ccccc2F)c1=O)N1CCN(c2ccccc2Cl)CC1,443.12807,[M+H]+,20.0,test,O=C(c1c[nH]c(=O)n(Cc2ccccc2F)c1=O)N1CCN(c2ccccc2Cl)CC1 +544747,O=C(c1c[nH]c(=O)n(Cc2ccccc2F)c1=O)N1CCN(c2ccccc2Cl)CC1,443.12807,[M+H]+,60.0,test,O=C(c1c[nH]c(=O)n(Cc2ccccc2F)c1=O)N1CCN(c2ccccc2Cl)CC1 +544748,O=C(c1c[nH]c(=O)n(Cc2ccccc2F)c1=O)N1CCN(c2ccccc2Cl)CC1,443.12807,[M+H]+,30.0,test,O=C(c1c[nH]c(=O)n(Cc2ccccc2F)c1=O)N1CCN(c2ccccc2Cl)CC1 +544749,O=C(c1c[nH]c(=O)n(Cc2ccccc2F)c1=O)N1CCN(c2ccccc2Cl)CC1,443.12807,[M+H]+,20.0,test,O=C(c1c[nH]c(=O)n(Cc2ccccc2F)c1=O)N1CCN(c2ccccc2Cl)CC1 +544750,O=C(c1c[nH]c(=O)n(Cc2ccccc2F)c1=O)N1CCN(c2ccccc2Cl)CC1,443.12807,[M+H]+,60.0,test,O=C(c1c[nH]c(=O)n(Cc2ccccc2F)c1=O)N1CCN(c2ccccc2Cl)CC1 +544751,O=C(c1c[nH]c(=O)n(Cc2ccccc2F)c1=O)N1CCN(c2ccccc2Cl)CC1,443.12807,[M+H]+,30.0,test,O=C(c1c[nH]c(=O)n(Cc2ccccc2F)c1=O)N1CCN(c2ccccc2Cl)CC1 +544752,O=C(c1c[nH]c(=O)n(Cc2ccccc2F)c1=O)N1CCN(c2ccccc2Cl)CC1,443.12807,[M+H]+,20.0,test,O=C(c1c[nH]c(=O)n(Cc2ccccc2F)c1=O)N1CCN(c2ccccc2Cl)CC1 +544753,COc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)N1CCN(c2cccc(Cl)c2)CC1,487.119,[M+FA]-,15.0,test,COc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)N1CCN(c2cccc(Cl)c2)CC1 +544754,COc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)N1CCN(c2cccc(Cl)c2)CC1,487.119,[M+FA]-,15.0,test,COc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)N1CCN(c2cccc(Cl)c2)CC1 +544755,COc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)N1CCN(c2cccc(Cl)c2)CC1,487.119,[M+FA]-,20.0,test,COc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)N1CCN(c2cccc(Cl)c2)CC1 +544756,COc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)N1CCN(c2cccc(Cl)c2)CC1,487.119,[M+FA]-,60.0,test,COc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)N1CCN(c2cccc(Cl)c2)CC1 +544757,COc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)N1CCN(c2cccc(Cl)c2)CC1,487.119,[M+FA]-,15.0,test,COc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)N1CCN(c2cccc(Cl)c2)CC1 +544758,COc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)N1CCN(c2cccc(Cl)c2)CC1,443.12807,[M+H]+,20.0,test,COc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)N1CCN(c2cccc(Cl)c2)CC1 +544759,COc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)N1CCN(c2cccc(Cl)c2)CC1,443.12807,[M+H]+,20.0,test,COc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)N1CCN(c2cccc(Cl)c2)CC1 +544760,COc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)N1CCN(c2cccc(Cl)c2)CC1,443.12807,[M+H]+,60.0,test,COc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)N1CCN(c2cccc(Cl)c2)CC1 +544761,COc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)N1CCN(c2cccc(Cl)c2)CC1,443.12807,[M+H]+,30.0,test,COc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)N1CCN(c2cccc(Cl)c2)CC1 +544762,COc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)N1CCN(c2cccc(Cl)c2)CC1,443.12807,[M+H]+,20.0,test,COc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)N1CCN(c2cccc(Cl)c2)CC1 +544763,COc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)N1CCN(c2cccc(Cl)c2)CC1,443.12807,[M+H]+,60.0,test,COc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)N1CCN(c2cccc(Cl)c2)CC1 +544764,COc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)N1CCN(c2cccc(Cl)c2)CC1,443.12807,[M+H]+,30.0,test,COc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)N1CCN(c2cccc(Cl)c2)CC1 +544765,COc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)N1CCN(c2cccc(Cl)c2)CC1,443.12807,[M+H]+,20.0,test,COc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)N1CCN(c2cccc(Cl)c2)CC1 +544766,O=C(Cn1nc2CSCc2c1NC(=O)COc1ccc(Cl)cc1)NCc1ccc(F)cc1,473.08559,[M-H]-,20.0,test,O=C(Cn1nc2c(c1NC(=O)COc1ccc(Cl)cc1)CSC2)NCc1ccc(F)cc1 +544767,O=C(Cn1nc2CSCc2c1NC(=O)COc1ccc(Cl)cc1)NCc1ccc(F)cc1,473.08559,[M-H]-,20.0,test,O=C(Cn1nc2c(c1NC(=O)COc1ccc(Cl)cc1)CSC2)NCc1ccc(F)cc1 +544768,O=C(Cn1nc2CSCc2c1NC(=O)COc1ccc(Cl)cc1)NCc1ccc(F)cc1,473.08559,[M-H]-,60.0,test,O=C(Cn1nc2c(c1NC(=O)COc1ccc(Cl)cc1)CSC2)NCc1ccc(F)cc1 +544769,O=C(Cn1nc2CSCc2c1NC(=O)COc1ccc(Cl)cc1)NCc1ccc(F)cc1,473.08559,[M-H]-,20.0,test,O=C(Cn1nc2c(c1NC(=O)COc1ccc(Cl)cc1)CSC2)NCc1ccc(F)cc1 +544770,O=C(Cn1nc2CSCc2c1NC(=O)COc1ccc(Cl)cc1)NCc1ccc(F)cc1,473.08559,[M-H]-,45.0,test,O=C(Cn1nc2c(c1NC(=O)COc1ccc(Cl)cc1)CSC2)NCc1ccc(F)cc1 +544771,O=C(Cn1nc2CSCc2c1NC(=O)COc1ccc(Cl)cc1)NCc1ccc(F)cc1,475.10014,[M+H]+,20.0,test,O=C(Cn1nc2c(c1NC(=O)COc1ccc(Cl)cc1)CSC2)NCc1ccc(F)cc1 +544772,O=C(Cn1nc2CSCc2c1NC(=O)COc1ccc(Cl)cc1)NCc1ccc(F)cc1,475.10014,[M+H]+,20.0,test,O=C(Cn1nc2c(c1NC(=O)COc1ccc(Cl)cc1)CSC2)NCc1ccc(F)cc1 +544773,O=C(Cn1nc2CSCc2c1NC(=O)COc1ccc(Cl)cc1)NCc1ccc(F)cc1,475.10014,[M+H]+,60.0,test,O=C(Cn1nc2c(c1NC(=O)COc1ccc(Cl)cc1)CSC2)NCc1ccc(F)cc1 +544774,O=C(Cn1nc2CSCc2c1NC(=O)COc1ccc(Cl)cc1)NCc1ccc(F)cc1,475.10014,[M+H]+,30.0,test,O=C(Cn1nc2c(c1NC(=O)COc1ccc(Cl)cc1)CSC2)NCc1ccc(F)cc1 +544775,O=C(Cn1nc2CSCc2c1NC(=O)COc1ccc(Cl)cc1)NCc1ccc(F)cc1,475.10014,[M+H]+,20.0,test,O=C(Cn1nc2c(c1NC(=O)COc1ccc(Cl)cc1)CSC2)NCc1ccc(F)cc1 +544776,O=C(c1ccc(-n2nnc3c2nccc3)cc1)N(c1c(Cl)cccn1)[C@@H]1CCCNC1,434.14906,[M+H]+,20.0,test,O=C(c1ccc(-n2nnc3cccnc32)cc1)N(c1ncccc1Cl)[C@@H]1CCCNC1 +544777,O=C(c1ccc(-n2nnc3c2nccc3)cc1)N(c1c(Cl)cccn1)[C@@H]1CCCNC1,434.14906,[M+H]+,20.0,test,O=C(c1ccc(-n2nnc3cccnc32)cc1)N(c1ncccc1Cl)[C@@H]1CCCNC1 +544778,O=C(c1ccc(-n2nnc3c2nccc3)cc1)N(c1c(Cl)cccn1)[C@@H]1CCCNC1,434.14906,[M+H]+,60.0,test,O=C(c1ccc(-n2nnc3cccnc32)cc1)N(c1ncccc1Cl)[C@@H]1CCCNC1 +544779,O=C(c1ccc(-n2nnc3c2nccc3)cc1)N(c1c(Cl)cccn1)[C@@H]1CCCNC1,434.14906,[M+H]+,30.0,test,O=C(c1ccc(-n2nnc3cccnc32)cc1)N(c1ncccc1Cl)[C@@H]1CCCNC1 +544780,O=C(c1ccc(-n2nnc3c2nccc3)cc1)N(c1c(Cl)cccn1)[C@@H]1CCCNC1,434.14906,[M+H]+,20.0,test,O=C(c1ccc(-n2nnc3cccnc32)cc1)N(c1ncccc1Cl)[C@@H]1CCCNC1 +544781,O=C(c1ccc(-n2nnc3c2nccc3)cc1)N(c1c(Cl)cccn1)[C@@H]1CCCNC1,434.14906,[M+H]+,60.0,test,O=C(c1ccc(-n2nnc3cccnc32)cc1)N(c1ncccc1Cl)[C@@H]1CCCNC1 +544782,O=C(c1ccc(-n2nnc3c2nccc3)cc1)N(c1c(Cl)cccn1)[C@@H]1CCCNC1,434.14906,[M+H]+,30.0,test,O=C(c1ccc(-n2nnc3cccnc32)cc1)N(c1ncccc1Cl)[C@@H]1CCCNC1 +544783,O=C(c1ccc(-n2nnc3c2nccc3)cc1)N(c1c(Cl)cccn1)[C@@H]1CCCNC1,434.14906,[M+H]+,20.0,test,O=C(c1ccc(-n2nnc3cccnc32)cc1)N(c1ncccc1Cl)[C@@H]1CCCNC1 +544784,O=C1C(=O)N(CC2CCCO2)C(c2ccc(O)cc2)C1=C(O)c1ccc(Cl)cc1,412.09572,[M-H]-,20.0,test,O=C1C(=O)N(CC2CCCO2)C(c2ccc(O)cc2)C1=C(O)c1ccc(Cl)cc1 +544785,O=C1C(=O)N(CC2CCCO2)C(c2ccc(O)cc2)C1=C(O)c1ccc(Cl)cc1,412.09572,[M-H]-,20.0,test,O=C1C(=O)N(CC2CCCO2)C(c2ccc(O)cc2)C1=C(O)c1ccc(Cl)cc1 +544786,O=C1C(=O)N(CC2CCCO2)C(c2ccc(O)cc2)C1=C(O)c1ccc(Cl)cc1,412.09572,[M-H]-,45.0,test,O=C1C(=O)N(CC2CCCO2)C(c2ccc(O)cc2)C1=C(O)c1ccc(Cl)cc1 +544787,O=C1C(=O)N(CC2CCCO2)C(c2ccc(O)cc2)C1=C(O)c1ccc(Cl)cc1,412.09572,[M-H]-,60.0,test,O=C1C(=O)N(CC2CCCO2)C(c2ccc(O)cc2)C1=C(O)c1ccc(Cl)cc1 +544788,O=C1C(=O)N(CC2CCCO2)C(c2ccc(O)cc2)C1=C(O)c1ccc(Cl)cc1,412.09572,[M-H]-,20.0,test,O=C1C(=O)N(CC2CCCO2)C(c2ccc(O)cc2)C1=C(O)c1ccc(Cl)cc1 +544789,O=C1C(=O)N(CC2CCCO2)C(c2ccc(O)cc2)C1=C(O)c1ccc(Cl)cc1,412.09572,[M-H]-,45.0,test,O=C1C(=O)N(CC2CCCO2)C(c2ccc(O)cc2)C1=C(O)c1ccc(Cl)cc1 +544790,O=C1C(=O)N(CC2CCCO2)C(c2ccc(O)cc2)C1=C(O)c1ccc(Cl)cc1,412.09572,[M-H]-,60.0,test,O=C1C(=O)N(CC2CCCO2)C(c2ccc(O)cc2)C1=C(O)c1ccc(Cl)cc1 +544791,O=C1C(=O)N(CC2CCCO2)C(c2ccc(O)cc2)C1=C(O)c1ccc(Cl)cc1,412.09572,[M-H]-,20.0,test,O=C1C(=O)N(CC2CCCO2)C(c2ccc(O)cc2)C1=C(O)c1ccc(Cl)cc1 +544792,O=C1C(=O)N(CC2CCCO2)C(c2ccc(O)cc2)C1=C(O)c1ccc(Cl)cc1,414.11028,[M+H]+,20.0,test,O=C1C(=O)N(CC2CCCO2)C(c2ccc(O)cc2)C1=C(O)c1ccc(Cl)cc1 +544793,O=C1C(=O)N(CC2CCCO2)C(c2ccc(O)cc2)C1=C(O)c1ccc(Cl)cc1,414.11028,[M+H]+,20.0,test,O=C1C(=O)N(CC2CCCO2)C(c2ccc(O)cc2)C1=C(O)c1ccc(Cl)cc1 +544794,O=C1C(=O)N(CC2CCCO2)C(c2ccc(O)cc2)C1=C(O)c1ccc(Cl)cc1,414.11028,[M+H]+,60.0,test,O=C1C(=O)N(CC2CCCO2)C(c2ccc(O)cc2)C1=C(O)c1ccc(Cl)cc1 +544795,O=C1C(=O)N(CC2CCCO2)C(c2ccc(O)cc2)C1=C(O)c1ccc(Cl)cc1,414.11028,[M+H]+,30.0,test,O=C1C(=O)N(CC2CCCO2)C(c2ccc(O)cc2)C1=C(O)c1ccc(Cl)cc1 +544796,O=C1C(=O)N(CC2CCCO2)C(c2ccc(O)cc2)C1=C(O)c1ccc(Cl)cc1,414.11028,[M+H]+,20.0,test,O=C1C(=O)N(CC2CCCO2)C(c2ccc(O)cc2)C1=C(O)c1ccc(Cl)cc1 +544797,Cc1ncc(OC[C@@]2(c3cc(F)ccc3)C[C@H]2C(=O)Nc2ncc(F)cc2)c(C)n1,409.14816,[M-H]-,20.0,test,Cc1ncc(OC[C@@]2(c3cccc(F)c3)C[C@H]2C(=O)Nc2ccc(F)cn2)c(C)n1 +544798,Cc1ncc(OC[C@@]2(c3cc(F)ccc3)C[C@H]2C(=O)Nc2ncc(F)cc2)c(C)n1,409.14816,[M-H]-,20.0,test,Cc1ncc(OC[C@@]2(c3cccc(F)c3)C[C@H]2C(=O)Nc2ccc(F)cn2)c(C)n1 +544799,Cc1ncc(OC[C@@]2(c3cc(F)ccc3)C[C@H]2C(=O)Nc2ncc(F)cc2)c(C)n1,409.14816,[M-H]-,60.0,test,Cc1ncc(OC[C@@]2(c3cccc(F)c3)C[C@H]2C(=O)Nc2ccc(F)cn2)c(C)n1 +544800,Cc1ncc(OC[C@@]2(c3cc(F)ccc3)C[C@H]2C(=O)Nc2ncc(F)cc2)c(C)n1,409.14816,[M-H]-,15.0,test,Cc1ncc(OC[C@@]2(c3cccc(F)c3)C[C@H]2C(=O)Nc2ccc(F)cn2)c(C)n1 +544801,Cc1ncc(OC[C@@]2(c3cc(F)ccc3)C[C@H]2C(=O)Nc2ncc(F)cc2)c(C)n1,409.14816,[M-H]-,20.0,test,Cc1ncc(OC[C@@]2(c3cccc(F)c3)C[C@H]2C(=O)Nc2ccc(F)cn2)c(C)n1 +544802,Cc1ncc(OC[C@@]2(c3cc(F)ccc3)C[C@H]2C(=O)Nc2ncc(F)cc2)c(C)n1,445.12483,[M+Cl]-,20.0,test,Cc1ncc(OC[C@@]2(c3cccc(F)c3)C[C@H]2C(=O)Nc2ccc(F)cn2)c(C)n1 +544803,Cc1ncc(OC[C@@]2(c3cc(F)ccc3)C[C@H]2C(=O)Nc2ncc(F)cc2)c(C)n1,445.12483,[M+Cl]-,20.0,test,Cc1ncc(OC[C@@]2(c3cccc(F)c3)C[C@H]2C(=O)Nc2ccc(F)cn2)c(C)n1 +544804,Cc1ncc(OC[C@@]2(c3cc(F)ccc3)C[C@H]2C(=O)Nc2ncc(F)cc2)c(C)n1,445.12483,[M+Cl]-,15.0,test,Cc1ncc(OC[C@@]2(c3cccc(F)c3)C[C@H]2C(=O)Nc2ccc(F)cn2)c(C)n1 +544805,Cc1c(F)ccc(CNC(=O)c2cc(C(=O)NCc3cc(C)c(F)cc3)ncn2)c1,455.15363,[M+FA]-,20.0,test,Cc1cc(CNC(=O)c2cc(C(=O)NCc3ccc(F)c(C)c3)ncn2)ccc1F +544806,Cc1c(F)ccc(CNC(=O)c2cc(C(=O)NCc3cc(C)c(F)cc3)ncn2)c1,455.15363,[M+FA]-,20.0,test,Cc1cc(CNC(=O)c2cc(C(=O)NCc3ccc(F)c(C)c3)ncn2)ccc1F +544807,Cc1c(F)ccc(CNC(=O)c2cc(C(=O)NCc3cc(C)c(F)cc3)ncn2)c1,455.15363,[M+FA]-,60.0,test,Cc1cc(CNC(=O)c2cc(C(=O)NCc3ccc(F)c(C)c3)ncn2)ccc1F +544808,Cc1c(F)ccc(CNC(=O)c2cc(C(=O)NCc3cc(C)c(F)cc3)ncn2)c1,455.15363,[M+FA]-,15.0,test,Cc1cc(CNC(=O)c2cc(C(=O)NCc3ccc(F)c(C)c3)ncn2)ccc1F +544809,Cc1c(F)ccc(CNC(=O)c2cc(C(=O)NCc3cc(C)c(F)cc3)ncn2)c1,455.15363,[M+FA]-,20.0,test,Cc1cc(CNC(=O)c2cc(C(=O)NCc3ccc(F)c(C)c3)ncn2)ccc1F +544810,Cc1c(F)ccc(CNC(=O)c2cc(C(=O)NCc3cc(C)c(F)cc3)ncn2)c1,411.16271,[M+H]+,20.0,test,Cc1cc(CNC(=O)c2cc(C(=O)NCc3ccc(F)c(C)c3)ncn2)ccc1F +544811,Cc1c(F)ccc(CNC(=O)c2cc(C(=O)NCc3cc(C)c(F)cc3)ncn2)c1,411.16271,[M+H]+,20.0,test,Cc1cc(CNC(=O)c2cc(C(=O)NCc3ccc(F)c(C)c3)ncn2)ccc1F +544812,Cc1c(F)ccc(CNC(=O)c2cc(C(=O)NCc3cc(C)c(F)cc3)ncn2)c1,411.16271,[M+H]+,60.0,test,Cc1cc(CNC(=O)c2cc(C(=O)NCc3ccc(F)c(C)c3)ncn2)ccc1F +544813,Cc1c(F)ccc(CNC(=O)c2cc(C(=O)NCc3cc(C)c(F)cc3)ncn2)c1,411.16271,[M+H]+,15.0,test,Cc1cc(CNC(=O)c2cc(C(=O)NCc3ccc(F)c(C)c3)ncn2)ccc1F +544814,Cc1c(F)ccc(CNC(=O)c2cc(C(=O)NCc3cc(C)c(F)cc3)ncn2)c1,411.16271,[M+H]+,20.0,test,Cc1cc(CNC(=O)c2cc(C(=O)NCc3ccc(F)c(C)c3)ncn2)ccc1F +544815,Cc1ncc(OC[C@@]2(c3cc(F)ccc3)C[C@H]2C(=O)Nc2ncc(F)cc2)c(C)n1,411.16271,[M+H]+,20.0,test,Cc1ncc(OC[C@@]2(c3cccc(F)c3)C[C@H]2C(=O)Nc2ccc(F)cn2)c(C)n1 +544816,Cc1ncc(OC[C@@]2(c3cc(F)ccc3)C[C@H]2C(=O)Nc2ncc(F)cc2)c(C)n1,411.16271,[M+H]+,20.0,test,Cc1ncc(OC[C@@]2(c3cccc(F)c3)C[C@H]2C(=O)Nc2ccc(F)cn2)c(C)n1 +544817,Cc1ncc(OC[C@@]2(c3cc(F)ccc3)C[C@H]2C(=O)Nc2ncc(F)cc2)c(C)n1,411.16271,[M+H]+,60.0,test,Cc1ncc(OC[C@@]2(c3cccc(F)c3)C[C@H]2C(=O)Nc2ccc(F)cn2)c(C)n1 +544818,Cc1ncc(OC[C@@]2(c3cc(F)ccc3)C[C@H]2C(=O)Nc2ncc(F)cc2)c(C)n1,411.16271,[M+H]+,15.0,test,Cc1ncc(OC[C@@]2(c3cccc(F)c3)C[C@H]2C(=O)Nc2ccc(F)cn2)c(C)n1 +544819,Cc1ncc(OC[C@@]2(c3cc(F)ccc3)C[C@H]2C(=O)Nc2ncc(F)cc2)c(C)n1,411.16271,[M+H]+,20.0,test,Cc1ncc(OC[C@@]2(c3cccc(F)c3)C[C@H]2C(=O)Nc2ccc(F)cn2)c(C)n1 +544820,Cc1ncc(OC[C@@]2(c3cc(F)ccc3)C[C@H]2C(=O)Nc2ncc(F)cc2)c(C)n1,411.16271,[M+H]+,60.0,test,Cc1ncc(OC[C@@]2(c3cccc(F)c3)C[C@H]2C(=O)Nc2ccc(F)cn2)c(C)n1 +544821,Cc1ncc(OC[C@@]2(c3cc(F)ccc3)C[C@H]2C(=O)Nc2ncc(F)cc2)c(C)n1,411.16271,[M+H]+,15.0,test,Cc1ncc(OC[C@@]2(c3cccc(F)c3)C[C@H]2C(=O)Nc2ccc(F)cn2)c(C)n1 +544822,Cc1ncc(OC[C@@]2(c3cc(F)ccc3)C[C@H]2C(=O)Nc2ncc(F)cc2)c(C)n1,411.16271,[M+H]+,20.0,test,Cc1ncc(OC[C@@]2(c3cccc(F)c3)C[C@H]2C(=O)Nc2ccc(F)cn2)c(C)n1 +544823,Cc1ncc(OC[C@@]2(c3cc(F)ccc3)C[C@H]2C(=O)Nc2ncc(F)cc2)c(C)n1,409.14816,[M-H]-,20.0,test,Cc1ncc(OC[C@@]2(c3cccc(F)c3)C[C@H]2C(=O)Nc2ccc(F)cn2)c(C)n1 +544824,Cc1ncc(OC[C@@]2(c3cc(F)ccc3)C[C@H]2C(=O)Nc2ncc(F)cc2)c(C)n1,409.14816,[M-H]-,20.0,test,Cc1ncc(OC[C@@]2(c3cccc(F)c3)C[C@H]2C(=O)Nc2ccc(F)cn2)c(C)n1 +544825,Cc1ncc(OC[C@@]2(c3cc(F)ccc3)C[C@H]2C(=O)Nc2ncc(F)cc2)c(C)n1,409.14816,[M-H]-,60.0,test,Cc1ncc(OC[C@@]2(c3cccc(F)c3)C[C@H]2C(=O)Nc2ccc(F)cn2)c(C)n1 +544826,Cc1ncc(OC[C@@]2(c3cc(F)ccc3)C[C@H]2C(=O)Nc2ncc(F)cc2)c(C)n1,409.14816,[M-H]-,15.0,test,Cc1ncc(OC[C@@]2(c3cccc(F)c3)C[C@H]2C(=O)Nc2ccc(F)cn2)c(C)n1 +544827,Cc1ncc(OC[C@@]2(c3cc(F)ccc3)C[C@H]2C(=O)Nc2ncc(F)cc2)c(C)n1,409.14816,[M-H]-,20.0,test,Cc1ncc(OC[C@@]2(c3cccc(F)c3)C[C@H]2C(=O)Nc2ccc(F)cn2)c(C)n1 +544828,Cc1ncc(OC[C@@]2(c3cc(F)ccc3)C[C@H]2C(=O)Nc2ncc(F)cc2)c(C)n1,409.14816,[M-H]-,60.0,test,Cc1ncc(OC[C@@]2(c3cccc(F)c3)C[C@H]2C(=O)Nc2ccc(F)cn2)c(C)n1 +544829,Cc1ncc(OC[C@@]2(c3cc(F)ccc3)C[C@H]2C(=O)Nc2ncc(F)cc2)c(C)n1,409.14816,[M-H]-,15.0,test,Cc1ncc(OC[C@@]2(c3cccc(F)c3)C[C@H]2C(=O)Nc2ccc(F)cn2)c(C)n1 +544830,Cc1ncc(OC[C@@]2(c3cc(F)ccc3)C[C@H]2C(=O)Nc2ncc(F)cc2)c(C)n1,409.14816,[M-H]-,20.0,test,Cc1ncc(OC[C@@]2(c3cccc(F)c3)C[C@H]2C(=O)Nc2ccc(F)cn2)c(C)n1 +544831,Cc1ncc(OC[C@@]2(c3cc(F)ccc3)C[C@H]2C(=O)Nc2ncc(F)cc2)c(C)n1,445.12483,[M+Cl]-,20.0,test,Cc1ncc(OC[C@@]2(c3cccc(F)c3)C[C@H]2C(=O)Nc2ccc(F)cn2)c(C)n1 +544832,Cc1ncc(OC[C@@]2(c3cc(F)ccc3)C[C@H]2C(=O)Nc2ncc(F)cc2)c(C)n1,445.12483,[M+Cl]-,20.0,test,Cc1ncc(OC[C@@]2(c3cccc(F)c3)C[C@H]2C(=O)Nc2ccc(F)cn2)c(C)n1 +544833,Cc1ncc(OC[C@@]2(c3cc(F)ccc3)C[C@H]2C(=O)Nc2ncc(F)cc2)c(C)n1,445.12483,[M+Cl]-,60.0,test,Cc1ncc(OC[C@@]2(c3cccc(F)c3)C[C@H]2C(=O)Nc2ccc(F)cn2)c(C)n1 +544834,Cc1ncc(OC[C@@]2(c3cc(F)ccc3)C[C@H]2C(=O)Nc2ncc(F)cc2)c(C)n1,445.12483,[M+Cl]-,15.0,test,Cc1ncc(OC[C@@]2(c3cccc(F)c3)C[C@H]2C(=O)Nc2ccc(F)cn2)c(C)n1 +544835,Cc1ncc(OC[C@@]2(c3cc(F)ccc3)C[C@H]2C(=O)Nc2ncc(F)cc2)c(C)n1,411.16271,[M+H]+,20.0,test,Cc1ncc(OC[C@@]2(c3cccc(F)c3)C[C@H]2C(=O)Nc2ccc(F)cn2)c(C)n1 +544836,Cc1ncc(OC[C@@]2(c3cc(F)ccc3)C[C@H]2C(=O)Nc2ncc(F)cc2)c(C)n1,411.16271,[M+H]+,20.0,test,Cc1ncc(OC[C@@]2(c3cccc(F)c3)C[C@H]2C(=O)Nc2ccc(F)cn2)c(C)n1 +544837,Cc1ncc(OC[C@@]2(c3cc(F)ccc3)C[C@H]2C(=O)Nc2ncc(F)cc2)c(C)n1,411.16271,[M+H]+,15.0,test,Cc1ncc(OC[C@@]2(c3cccc(F)c3)C[C@H]2C(=O)Nc2ccc(F)cn2)c(C)n1 +544838,Cc1ncc(OC[C@@]2(c3cc(F)ccc3)C[C@H]2C(=O)Nc2ncc(F)cc2)c(C)n1,411.16271,[M+H]+,60.0,test,Cc1ncc(OC[C@@]2(c3cccc(F)c3)C[C@H]2C(=O)Nc2ccc(F)cn2)c(C)n1 +544839,Cc1ncc(OC[C@@]2(c3cc(F)ccc3)C[C@H]2C(=O)Nc2ncc(F)cc2)c(C)n1,411.16271,[M+H]+,30.0,test,Cc1ncc(OC[C@@]2(c3cccc(F)c3)C[C@H]2C(=O)Nc2ccc(F)cn2)c(C)n1 +544840,Cc1ncc(OC[C@@]2(c3cc(F)ccc3)C[C@H]2C(=O)Nc2ncc(F)cc2)c(C)n1,411.16271,[M+H]+,20.0,test,Cc1ncc(OC[C@@]2(c3cccc(F)c3)C[C@H]2C(=O)Nc2ccc(F)cn2)c(C)n1 +544841,Cc1ncc(OC[C@@]2(c3cc(F)ccc3)C[C@H]2C(=O)Nc2ncc(F)cc2)c(C)n1,411.16271,[M+H]+,60.0,test,Cc1ncc(OC[C@@]2(c3cccc(F)c3)C[C@H]2C(=O)Nc2ccc(F)cn2)c(C)n1 +544842,Cc1ncc(OC[C@@]2(c3cc(F)ccc3)C[C@H]2C(=O)Nc2ncc(F)cc2)c(C)n1,411.16271,[M+H]+,20.0,test,Cc1ncc(OC[C@@]2(c3cccc(F)c3)C[C@H]2C(=O)Nc2ccc(F)cn2)c(C)n1 +544843,CS(=O)(=O)c1cccc(CNc2nc(Nc3cc4c(cc3)NC(=O)CC4)ncc2C(F)(F)F)c1,490.11662,[M-H]-,20.0,test,CS(=O)(=O)c1cccc(CNc2nc(Nc3ccc4c(c3)CCC(=O)N4)ncc2C(F)(F)F)c1 +544844,CS(=O)(=O)c1cccc(CNc2nc(Nc3cc4c(cc3)NC(=O)CC4)ncc2C(F)(F)F)c1,490.11662,[M-H]-,20.0,test,CS(=O)(=O)c1cccc(CNc2nc(Nc3ccc4c(c3)CCC(=O)N4)ncc2C(F)(F)F)c1 +544845,CS(=O)(=O)c1cccc(CNc2nc(Nc3cc4c(cc3)NC(=O)CC4)ncc2C(F)(F)F)c1,490.11662,[M-H]-,60.0,test,CS(=O)(=O)c1cccc(CNc2nc(Nc3ccc4c(c3)CCC(=O)N4)ncc2C(F)(F)F)c1 +544846,CS(=O)(=O)c1cccc(CNc2nc(Nc3cc4c(cc3)NC(=O)CC4)ncc2C(F)(F)F)c1,490.11662,[M-H]-,20.0,test,CS(=O)(=O)c1cccc(CNc2nc(Nc3ccc4c(c3)CCC(=O)N4)ncc2C(F)(F)F)c1 +544847,CS(=O)(=O)c1cccc(CNc2nc(Nc3cc4c(cc3)NC(=O)CC4)ncc2C(F)(F)F)c1,490.11662,[M-H]-,45.0,test,CS(=O)(=O)c1cccc(CNc2nc(Nc3ccc4c(c3)CCC(=O)N4)ncc2C(F)(F)F)c1 +544848,CS(=O)(=O)c1cccc(CNc2nc(Nc3cc4c(cc3)NC(=O)CC4)ncc2C(F)(F)F)c1,490.11662,[M-H]-,60.0,test,CS(=O)(=O)c1cccc(CNc2nc(Nc3ccc4c(c3)CCC(=O)N4)ncc2C(F)(F)F)c1 +544849,CS(=O)(=O)c1cccc(CNc2nc(Nc3cc4c(cc3)NC(=O)CC4)ncc2C(F)(F)F)c1,490.11662,[M-H]-,20.0,test,CS(=O)(=O)c1cccc(CNc2nc(Nc3ccc4c(c3)CCC(=O)N4)ncc2C(F)(F)F)c1 +544850,CS(=O)(=O)c1cccc(CNc2nc(Nc3cc4c(cc3)NC(=O)CC4)ncc2C(F)(F)F)c1,490.11662,[M-H]-,45.0,test,CS(=O)(=O)c1cccc(CNc2nc(Nc3ccc4c(c3)CCC(=O)N4)ncc2C(F)(F)F)c1 +544851,CS(=O)(=O)c1cccc(CNc2nc(Nc3cc4c(cc3)NC(=O)CC4)ncc2C(F)(F)F)c1,492.13117,[M+H]+,20.0,test,CS(=O)(=O)c1cccc(CNc2nc(Nc3ccc4c(c3)CCC(=O)N4)ncc2C(F)(F)F)c1 +544852,CS(=O)(=O)c1cccc(CNc2nc(Nc3cc4c(cc3)NC(=O)CC4)ncc2C(F)(F)F)c1,492.13117,[M+H]+,20.0,test,CS(=O)(=O)c1cccc(CNc2nc(Nc3ccc4c(c3)CCC(=O)N4)ncc2C(F)(F)F)c1 +544853,CS(=O)(=O)c1cccc(CNc2nc(Nc3cc4c(cc3)NC(=O)CC4)ncc2C(F)(F)F)c1,492.13117,[M+H]+,60.0,test,CS(=O)(=O)c1cccc(CNc2nc(Nc3ccc4c(c3)CCC(=O)N4)ncc2C(F)(F)F)c1 +544854,CS(=O)(=O)c1cccc(CNc2nc(Nc3cc4c(cc3)NC(=O)CC4)ncc2C(F)(F)F)c1,492.13117,[M+H]+,20.0,test,CS(=O)(=O)c1cccc(CNc2nc(Nc3ccc4c(c3)CCC(=O)N4)ncc2C(F)(F)F)c1 +544855,CS(=O)(=O)c1cccc(CNc2nc(Nc3cc4c(cc3)NC(=O)CC4)ncc2C(F)(F)F)c1,492.13117,[M+H]+,60.0,test,CS(=O)(=O)c1cccc(CNc2nc(Nc3ccc4c(c3)CCC(=O)N4)ncc2C(F)(F)F)c1 +544856,CS(=O)(=O)c1cccc(CNc2nc(Nc3cc4c(cc3)NC(=O)CC4)ncc2C(F)(F)F)c1,492.13117,[M+H]+,20.0,test,CS(=O)(=O)c1cccc(CNc2nc(Nc3ccc4c(c3)CCC(=O)N4)ncc2C(F)(F)F)c1 +544857,COc1c(C)c(Cn2c(=O)n(Cc3ccc(F)cc3)c(=O)c3c2ccs3)ncc1C,426.12822,[M+H]+,20.0,test,COc1c(C)cnc(Cn2c(=O)n(Cc3ccc(F)cc3)c(=O)c3sccc32)c1C +544858,COc1c(C)c(Cn2c(=O)n(Cc3ccc(F)cc3)c(=O)c3c2ccs3)ncc1C,426.12822,[M+H]+,20.0,test,COc1c(C)cnc(Cn2c(=O)n(Cc3ccc(F)cc3)c(=O)c3sccc32)c1C +544859,COc1c(C)c(Cn2c(=O)n(Cc3ccc(F)cc3)c(=O)c3c2ccs3)ncc1C,426.12822,[M+H]+,60.0,test,COc1c(C)cnc(Cn2c(=O)n(Cc3ccc(F)cc3)c(=O)c3sccc32)c1C +544860,COc1c(C)c(Cn2c(=O)n(Cc3ccc(F)cc3)c(=O)c3c2ccs3)ncc1C,426.12822,[M+H]+,20.0,test,COc1c(C)cnc(Cn2c(=O)n(Cc3ccc(F)cc3)c(=O)c3sccc32)c1C +544861,COc1c(C)c(Cn2c(=O)n(Cc3ccc(F)cc3)c(=O)c3c2ccs3)ncc1C,426.12822,[M+H]+,45.0,test,COc1c(C)cnc(Cn2c(=O)n(Cc3ccc(F)cc3)c(=O)c3sccc32)c1C +544862,COc1c(C)c(Cn2c(=O)n(Cc3ccc(F)cc3)c(=O)c3c2ccs3)ncc1C,426.12822,[M+H]+,60.0,test,COc1c(C)cnc(Cn2c(=O)n(Cc3ccc(F)cc3)c(=O)c3sccc32)c1C +544863,COc1c(C)c(Cn2c(=O)n(Cc3ccc(F)cc3)c(=O)c3c2ccs3)ncc1C,426.12822,[M+H]+,20.0,test,COc1c(C)cnc(Cn2c(=O)n(Cc3ccc(F)cc3)c(=O)c3sccc32)c1C +544864,COc1c(C)c(Cn2c(=O)n(Cc3ccc(F)cc3)c(=O)c3c2ccs3)ncc1C,426.12822,[M+H]+,45.0,test,COc1c(C)cnc(Cn2c(=O)n(Cc3ccc(F)cc3)c(=O)c3sccc32)c1C +544865,Cc1cc2c(ccc(Nc3nc(Nc4cc5c(cc4)[nH]c(C)c5)ncc3)c2)[nH]1,367.16767,[M-H]-,45.0,test,Cc1cc2cc(Nc3ccnc(Nc4ccc5[nH]c(C)cc5c4)n3)ccc2[nH]1 +544866,Cc1cc2c(ccc(Nc3nc(Nc4cc5c(cc4)[nH]c(C)c5)ncc3)c2)[nH]1,367.16767,[M-H]-,45.0,test,Cc1cc2cc(Nc3ccnc(Nc4ccc5[nH]c(C)cc5c4)n3)ccc2[nH]1 +544867,Cc1cc2c(ccc(Nc3nc(Nc4cc5c(cc4)[nH]c(C)c5)ncc3)c2)[nH]1,413.17315,[M+FA]-,20.0,test,Cc1cc2cc(Nc3ccnc(Nc4ccc5[nH]c(C)cc5c4)n3)ccc2[nH]1 +544868,Cc1cc2c(ccc(Nc3nc(Nc4cc5c(cc4)[nH]c(C)c5)ncc3)c2)[nH]1,413.17315,[M+FA]-,20.0,test,Cc1cc2cc(Nc3ccnc(Nc4ccc5[nH]c(C)cc5c4)n3)ccc2[nH]1 +544869,Cc1cc2c(ccc(Nc3nc(Nc4cc5c(cc4)[nH]c(C)c5)ncc3)c2)[nH]1,413.17315,[M+FA]-,60.0,test,Cc1cc2cc(Nc3ccnc(Nc4ccc5[nH]c(C)cc5c4)n3)ccc2[nH]1 +544870,Cc1cc2c(ccc(Nc3nc(Nc4cc5c(cc4)[nH]c(C)c5)ncc3)c2)[nH]1,413.17315,[M+FA]-,15.0,test,Cc1cc2cc(Nc3ccnc(Nc4ccc5[nH]c(C)cc5c4)n3)ccc2[nH]1 +544871,Cc1cc2c(ccc(Nc3nc(Nc4cc5c(cc4)[nH]c(C)c5)ncc3)c2)[nH]1,413.17315,[M+FA]-,20.0,test,Cc1cc2cc(Nc3ccnc(Nc4ccc5[nH]c(C)cc5c4)n3)ccc2[nH]1 +544872,Cc1cc2c(ccc(Nc3nc(Nc4cc5c(cc4)[nH]c(C)c5)ncc3)c2)[nH]1,369.18222,[M+H]+,20.0,test,Cc1cc2cc(Nc3ccnc(Nc4ccc5[nH]c(C)cc5c4)n3)ccc2[nH]1 +544873,Cc1cc2c(ccc(Nc3nc(Nc4cc5c(cc4)[nH]c(C)c5)ncc3)c2)[nH]1,369.18222,[M+H]+,20.0,test,Cc1cc2cc(Nc3ccnc(Nc4ccc5[nH]c(C)cc5c4)n3)ccc2[nH]1 +544874,Cc1cc2c(ccc(Nc3nc(Nc4cc5c(cc4)[nH]c(C)c5)ncc3)c2)[nH]1,369.18222,[M+H]+,60.0,test,Cc1cc2cc(Nc3ccnc(Nc4ccc5[nH]c(C)cc5c4)n3)ccc2[nH]1 +544875,Cc1cc2c(ccc(Nc3nc(Nc4cc5c(cc4)[nH]c(C)c5)ncc3)c2)[nH]1,369.18222,[M+H]+,20.0,test,Cc1cc2cc(Nc3ccnc(Nc4ccc5[nH]c(C)cc5c4)n3)ccc2[nH]1 +544876,Cc1cc2c(ccc(Nc3nc(Nc4cc5c(cc4)[nH]c(C)c5)ncc3)c2)[nH]1,369.18222,[M+H]+,60.0,test,Cc1cc2cc(Nc3ccnc(Nc4ccc5[nH]c(C)cc5c4)n3)ccc2[nH]1 +544877,Cc1cc2c(ccc(Nc3nc(Nc4cc5c(cc4)[nH]c(C)c5)ncc3)c2)[nH]1,369.18222,[M+H]+,20.0,test,Cc1cc2cc(Nc3ccnc(Nc4ccc5[nH]c(C)cc5c4)n3)ccc2[nH]1 +544878,COc1c(O)cc(-c2cc(=O)c3c(O)cc(OC4OC(C(=O)O)C(O)C(O)C4O)cc3o2)cc1,475.0882,[M-H]-,20.0,test,COc1ccc(-c2cc(=O)c3c(O)cc(OC4OC(C(=O)O)C(O)C(O)C4O)cc3o2)cc1O +544879,COc1c(O)cc(-c2cc(=O)c3c(O)cc(OC4OC(C(=O)O)C(O)C(O)C4O)cc3o2)cc1,475.0882,[M-H]-,20.0,test,COc1ccc(-c2cc(=O)c3c(O)cc(OC4OC(C(=O)O)C(O)C(O)C4O)cc3o2)cc1O +544880,COc1c(O)cc(-c2cc(=O)c3c(O)cc(OC4OC(C(=O)O)C(O)C(O)C4O)cc3o2)cc1,475.0882,[M-H]-,60.0,test,COc1ccc(-c2cc(=O)c3c(O)cc(OC4OC(C(=O)O)C(O)C(O)C4O)cc3o2)cc1O +544881,COc1c(O)cc(-c2cc(=O)c3c(O)cc(OC4OC(C(=O)O)C(O)C(O)C4O)cc3o2)cc1,475.0882,[M-H]-,30.0,test,COc1ccc(-c2cc(=O)c3c(O)cc(OC4OC(C(=O)O)C(O)C(O)C4O)cc3o2)cc1O +544882,COc1c(O)cc(-c2cc(=O)c3c(O)cc(OC4OC(C(=O)O)C(O)C(O)C4O)cc3o2)cc1,475.0882,[M-H]-,20.0,test,COc1ccc(-c2cc(=O)c3c(O)cc(OC4OC(C(=O)O)C(O)C(O)C4O)cc3o2)cc1O +544883,COc1c(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccc(O)cc3)cc(=O)c2c1O,475.0882,[M-H]-,20.0,test,COc1c(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccc(O)cc3)cc(=O)c2c1O +544884,COc1c(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccc(O)cc3)cc(=O)c2c1O,475.0882,[M-H]-,20.0,test,COc1c(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccc(O)cc3)cc(=O)c2c1O +544885,COc1c(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccc(O)cc3)cc(=O)c2c1O,475.0882,[M-H]-,60.0,test,COc1c(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccc(O)cc3)cc(=O)c2c1O +544886,COc1c(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccc(O)cc3)cc(=O)c2c1O,475.0882,[M-H]-,30.0,test,COc1c(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccc(O)cc3)cc(=O)c2c1O +544887,COc1c(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccc(O)cc3)cc(=O)c2c1O,475.0882,[M-H]-,20.0,test,COc1c(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccc(O)cc3)cc(=O)c2c1O +544888,COc1c(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccccc3O)cc(=O)c2c1O,475.0882,[M-H]-,20.0,test,COc1c(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccccc3O)cc(=O)c2c1O +544889,COc1c(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccccc3O)cc(=O)c2c1O,475.0882,[M-H]-,20.0,test,COc1c(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccccc3O)cc(=O)c2c1O +544890,COc1c(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccccc3O)cc(=O)c2c1O,475.0882,[M-H]-,15.0,test,COc1c(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccccc3O)cc(=O)c2c1O +544891,COc1c(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccccc3O)cc(=O)c2c1O,475.0882,[M-H]-,60.0,test,COc1c(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccccc3O)cc(=O)c2c1O +544892,COc1c(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccccc3O)cc(=O)c2c1O,475.0882,[M-H]-,30.0,test,COc1c(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccccc3O)cc(=O)c2c1O +544893,COc1c(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccccc3O)cc(=O)c2c1O,475.0882,[M-H]-,20.0,test,COc1c(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccccc3O)cc(=O)c2c1O +544894,COc1c(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccccc3O)cc(=O)c2c1O,475.0882,[M-H]-,60.0,test,COc1c(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccccc3O)cc(=O)c2c1O +544895,COc1c(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccccc3O)cc(=O)c2c1O,475.0882,[M-H]-,20.0,test,COc1c(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccccc3O)cc(=O)c2c1O +544896,COc1c(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccc(O)cc3)cc(=O)c2c1O,477.10275,[M+H]+,20.0,test,COc1c(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccc(O)cc3)cc(=O)c2c1O +544897,COc1c(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccc(O)cc3)cc(=O)c2c1O,477.10275,[M+H]+,20.0,test,COc1c(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccc(O)cc3)cc(=O)c2c1O +544898,COc1c(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccc(O)cc3)cc(=O)c2c1O,477.10275,[M+H]+,60.0,test,COc1c(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccc(O)cc3)cc(=O)c2c1O +544899,COc1c(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccc(O)cc3)cc(=O)c2c1O,477.10275,[M+H]+,30.0,test,COc1c(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccc(O)cc3)cc(=O)c2c1O +544900,COc1c(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccc(O)cc3)cc(=O)c2c1O,477.10275,[M+H]+,20.0,test,COc1c(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccc(O)cc3)cc(=O)c2c1O +544901,COc1c(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccccc3O)cc(=O)c2c1O,477.10275,[M+H]+,20.0,test,COc1c(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccccc3O)cc(=O)c2c1O +544902,COc1c(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccccc3O)cc(=O)c2c1O,477.10275,[M+H]+,20.0,test,COc1c(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccccc3O)cc(=O)c2c1O +544903,COc1c(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccccc3O)cc(=O)c2c1O,477.10275,[M+H]+,60.0,test,COc1c(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccccc3O)cc(=O)c2c1O +544904,COc1c(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccccc3O)cc(=O)c2c1O,477.10275,[M+H]+,30.0,test,COc1c(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccccc3O)cc(=O)c2c1O +544905,COc1c(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccccc3O)cc(=O)c2c1O,477.10275,[M+H]+,20.0,test,COc1c(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccccc3O)cc(=O)c2c1O +544906,COc1c(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccccc3O)cc(=O)c2c1O,477.10275,[M+H]+,60.0,test,COc1c(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccccc3O)cc(=O)c2c1O +544907,COc1c(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccccc3O)cc(=O)c2c1O,477.10275,[M+H]+,30.0,test,COc1c(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccccc3O)cc(=O)c2c1O +544908,COc1c(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccccc3O)cc(=O)c2c1O,477.10275,[M+H]+,20.0,test,COc1c(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccccc3O)cc(=O)c2c1O +544909,COC(=O)[C@H]1O[C@@H](Oc2cc3oc(-c4ccc(O)cc4)cc(=O)c3c(O)c2O)[C@H](O)[C@@H](O)[C@@H]1O,475.0882,[M-H]-,20.0,test,COC(=O)[C@H]1O[C@@H](Oc2cc3oc(-c4ccc(O)cc4)cc(=O)c3c(O)c2O)[C@H](O)[C@@H](O)[C@@H]1O +544910,COC(=O)[C@H]1O[C@@H](Oc2cc3oc(-c4ccc(O)cc4)cc(=O)c3c(O)c2O)[C@H](O)[C@@H](O)[C@@H]1O,475.0882,[M-H]-,20.0,test,COC(=O)[C@H]1O[C@@H](Oc2cc3oc(-c4ccc(O)cc4)cc(=O)c3c(O)c2O)[C@H](O)[C@@H](O)[C@@H]1O +544911,COC(=O)[C@H]1O[C@@H](Oc2cc3oc(-c4ccc(O)cc4)cc(=O)c3c(O)c2O)[C@H](O)[C@@H](O)[C@@H]1O,475.0882,[M-H]-,45.0,test,COC(=O)[C@H]1O[C@@H](Oc2cc3oc(-c4ccc(O)cc4)cc(=O)c3c(O)c2O)[C@H](O)[C@@H](O)[C@@H]1O +544912,COC(=O)[C@H]1O[C@@H](Oc2cc3oc(-c4ccc(O)cc4)cc(=O)c3c(O)c2O)[C@H](O)[C@@H](O)[C@@H]1O,475.0882,[M-H]-,60.0,test,COC(=O)[C@H]1O[C@@H](Oc2cc3oc(-c4ccc(O)cc4)cc(=O)c3c(O)c2O)[C@H](O)[C@@H](O)[C@@H]1O +544913,COC(=O)[C@H]1O[C@@H](Oc2cc3oc(-c4ccc(O)cc4)cc(=O)c3c(O)c2O)[C@H](O)[C@@H](O)[C@@H]1O,475.0882,[M-H]-,20.0,test,COC(=O)[C@H]1O[C@@H](Oc2cc3oc(-c4ccc(O)cc4)cc(=O)c3c(O)c2O)[C@H](O)[C@@H](O)[C@@H]1O +544914,COC(=O)[C@H]1O[C@@H](Oc2cc3oc(-c4ccc(O)cc4)cc(=O)c3c(O)c2O)[C@H](O)[C@@H](O)[C@@H]1O,477.10275,[M+H]+,20.0,test,COC(=O)[C@H]1O[C@@H](Oc2cc3oc(-c4ccc(O)cc4)cc(=O)c3c(O)c2O)[C@H](O)[C@@H](O)[C@@H]1O +544915,COC(=O)[C@H]1O[C@@H](Oc2cc3oc(-c4ccc(O)cc4)cc(=O)c3c(O)c2O)[C@H](O)[C@@H](O)[C@@H]1O,477.10275,[M+H]+,20.0,test,COC(=O)[C@H]1O[C@@H](Oc2cc3oc(-c4ccc(O)cc4)cc(=O)c3c(O)c2O)[C@H](O)[C@@H](O)[C@@H]1O +544916,COC(=O)[C@H]1O[C@@H](Oc2cc3oc(-c4ccc(O)cc4)cc(=O)c3c(O)c2O)[C@H](O)[C@@H](O)[C@@H]1O,477.10275,[M+H]+,60.0,test,COC(=O)[C@H]1O[C@@H](Oc2cc3oc(-c4ccc(O)cc4)cc(=O)c3c(O)c2O)[C@H](O)[C@@H](O)[C@@H]1O +544917,COC(=O)[C@H]1O[C@@H](Oc2cc3oc(-c4ccc(O)cc4)cc(=O)c3c(O)c2O)[C@H](O)[C@@H](O)[C@@H]1O,477.10275,[M+H]+,30.0,test,COC(=O)[C@H]1O[C@@H](Oc2cc3oc(-c4ccc(O)cc4)cc(=O)c3c(O)c2O)[C@H](O)[C@@H](O)[C@@H]1O +544918,COC(=O)[C@H]1O[C@@H](Oc2cc3oc(-c4ccc(O)cc4)cc(=O)c3c(O)c2O)[C@H](O)[C@@H](O)[C@@H]1O,477.10275,[M+H]+,20.0,test,COC(=O)[C@H]1O[C@@H](Oc2cc3oc(-c4ccc(O)cc4)cc(=O)c3c(O)c2O)[C@H](O)[C@@H](O)[C@@H]1O +544919,COC(=O)[C@H]1O[C@@H](Oc2cc3oc(-c4ccc(O)cc4)cc(=O)c3c(O)c2O)[C@H](O)[C@@H](O)[C@@H]1O,477.10275,[M+H]+,20.0,test,COC(=O)[C@H]1O[C@@H](Oc2cc3oc(-c4ccc(O)cc4)cc(=O)c3c(O)c2O)[C@H](O)[C@@H](O)[C@@H]1O +544920,COC(=O)[C@H]1O[C@@H](Oc2cc3oc(-c4ccc(O)cc4)cc(=O)c3c(O)c2O)[C@H](O)[C@@H](O)[C@@H]1O,477.10275,[M+H]+,60.0,test,COC(=O)[C@H]1O[C@@H](Oc2cc3oc(-c4ccc(O)cc4)cc(=O)c3c(O)c2O)[C@H](O)[C@@H](O)[C@@H]1O +544921,COC(=O)[C@H]1O[C@@H](Oc2cc3oc(-c4ccc(O)cc4)cc(=O)c3c(O)c2O)[C@H](O)[C@@H](O)[C@@H]1O,477.10275,[M+H]+,30.0,test,COC(=O)[C@H]1O[C@@H](Oc2cc3oc(-c4ccc(O)cc4)cc(=O)c3c(O)c2O)[C@H](O)[C@@H](O)[C@@H]1O +544922,COc1cccc(C(=O)COc2ccc(Cc3ccccc3)cc2)c1,333.14852,[M+H]+,30.0,test,COc1cccc(C(=O)COc2ccc(Cc3ccccc3)cc2)c1 +544923,COc1cccc(C(=O)COc2ccc(Cc3ccccc3)cc2)c1,333.14852,[M+H]+,30.0,test,COc1cccc(C(=O)COc2ccc(Cc3ccccc3)cc2)c1 +544924,COc1cccc(C(=O)COc2ccc(Cc3ccccc3)cc2)c1,333.14852,[M+H]+,60.0,test,COc1cccc(C(=O)COc2ccc(Cc3ccccc3)cc2)c1 +544925,COc1cccc(C(=O)COc2ccc(Cc3ccccc3)cc2)c1,333.14852,[M+H]+,20.0,test,COc1cccc(C(=O)COc2ccc(Cc3ccccc3)cc2)c1 +544926,COc1cccc(C(=O)COc2ccc(Cc3ccccc3)cc2)c1,333.14852,[M+H]+,30.0,test,COc1cccc(C(=O)COc2ccc(Cc3ccccc3)cc2)c1 +544927,O=C(Nc1ccc(CN2CCOCC2)cc1)c1cccc2c(Br)cccc12,425.08592,[M+H]+,20.0,test,O=C(Nc1ccc(CN2CCOCC2)cc1)c1cccc2c(Br)cccc12 +544928,O=C(Nc1ccc(CN2CCOCC2)cc1)c1cccc2c(Br)cccc12,425.08592,[M+H]+,60.0,test,O=C(Nc1ccc(CN2CCOCC2)cc1)c1cccc2c(Br)cccc12 +544929,O=C(Nc1ccc(CN2CCOCC2)cc1)c1cccc2c(Br)cccc12,425.08592,[M+H]+,20.0,test,O=C(Nc1ccc(CN2CCOCC2)cc1)c1cccc2c(Br)cccc12 +544930,O=C(Nc1ccc(CN2CCOCC2)cc1)c1cccc2c(Br)cccc12,425.08592,[M+H]+,20.0,test,O=C(Nc1ccc(CN2CCOCC2)cc1)c1cccc2c(Br)cccc12 +544931,O=C(ON1C(=O)CCC1=O)N1CCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1,462.09819,[M+H]+,20.0,test,O=C(ON1C(=O)CCC1=O)N1CCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1 +544932,O=C(ON1C(=O)CCC1=O)N1CCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1,462.09819,[M+H]+,20.0,test,O=C(ON1C(=O)CCC1=O)N1CCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1 +544933,O=C(ON1C(=O)CCC1=O)N1CCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1,462.09819,[M+H]+,60.0,test,O=C(ON1C(=O)CCC1=O)N1CCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1 +544934,O=C(ON1C(=O)CCC1=O)N1CCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1,462.09819,[M+H]+,15.0,test,O=C(ON1C(=O)CCC1=O)N1CCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1 +544935,O=C(ON1C(=O)CCC1=O)N1CCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1,462.09819,[M+H]+,20.0,test,O=C(ON1C(=O)CCC1=O)N1CCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1 +544936,O=C(ON1C(=O)CCC1=O)N1CCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1,462.09819,[M+H]+,20.0,test,O=C(ON1C(=O)CCC1=O)N1CCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1 +544937,O=C(ON1C(=O)CCC1=O)N1CCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1,462.09819,[M+H]+,20.0,test,O=C(ON1C(=O)CCC1=O)N1CCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1 +544938,O=C(ON1C(=O)CCC1=O)N1CCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1,462.09819,[M+H]+,60.0,test,O=C(ON1C(=O)CCC1=O)N1CCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1 +544939,O=C(ON1C(=O)CCC1=O)N1CCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1,462.09819,[M+H]+,15.0,test,O=C(ON1C(=O)CCC1=O)N1CCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1 +544940,O=C(ON1C(=O)CCC1=O)N1CCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1,462.09819,[M+H]+,20.0,test,O=C(ON1C(=O)CCC1=O)N1CCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1 +544941,O=C(ON1C(=O)CCC1=O)N1CCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1,462.09819,[M+H]+,20.0,test,O=C(ON1C(=O)CCC1=O)N1CCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1 +544942,O=C(ON1C(=O)CCC1=O)N1CCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1,462.09819,[M+H]+,20.0,test,O=C(ON1C(=O)CCC1=O)N1CCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1 +544943,O=C(ON1C(=O)CCC1=O)N1CCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1,462.09819,[M+H]+,60.0,test,O=C(ON1C(=O)CCC1=O)N1CCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1 +544944,O=C(ON1C(=O)CCC1=O)N1CCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1,462.09819,[M+H]+,15.0,test,O=C(ON1C(=O)CCC1=O)N1CCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1 +544945,O=C(ON1C(=O)CCC1=O)N1CCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1,462.09819,[M+H]+,20.0,test,O=C(ON1C(=O)CCC1=O)N1CCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1 +544946,COc1c(OC)cc2c(c1)CC(C)(C)n1c-2cc2nc3ccccc3nc21,360.17065,[M+H]+,20.0,test,COc1cc2c(cc1OC)-c1cc3nc4ccccc4nc3n1C(C)(C)C2 +544947,COc1c(OC)cc2c(c1)CC(C)(C)n1c-2cc2nc3ccccc3nc21,360.17065,[M+H]+,20.0,test,COc1cc2c(cc1OC)-c1cc3nc4ccccc4nc3n1C(C)(C)C2 +544948,COc1c(OC)cc2c(c1)CC(C)(C)n1c-2cc2nc3ccccc3nc21,360.17065,[M+H]+,60.0,test,COc1cc2c(cc1OC)-c1cc3nc4ccccc4nc3n1C(C)(C)C2 +544949,COc1c(OC)cc2c(c1)CC(C)(C)n1c-2cc2nc3ccccc3nc21,360.17065,[M+H]+,20.0,test,COc1cc2c(cc1OC)-c1cc3nc4ccccc4nc3n1C(C)(C)C2 +544950,COc1c(OC)cc2c(c1)CC(C)(C)n1c-2cc2nc3ccccc3nc21,360.17065,[M+H]+,60.0,test,COc1cc2c(cc1OC)-c1cc3nc4ccccc4nc3n1C(C)(C)C2 +544951,COc1c(OC)cc2c(c1)CC(C)(C)n1c-2cc2nc3ccccc3nc21,360.17065,[M+H]+,20.0,test,COc1cc2c(cc1OC)-c1cc3nc4ccccc4nc3n1C(C)(C)C2 +544952,CC(C)n1ccc2c(NC(=O)c3cn(C)c(=O)c4ccccc34)cccc21,358.1561,[M-H]-,20.0,test,CC(C)n1ccc2c(NC(=O)c3cn(C)c(=O)c4ccccc34)cccc21 +544953,CC(C)n1ccc2c(NC(=O)c3cn(C)c(=O)c4ccccc34)cccc21,358.1561,[M-H]-,20.0,test,CC(C)n1ccc2c(NC(=O)c3cn(C)c(=O)c4ccccc34)cccc21 +544954,CC(C)n1ccc2c(NC(=O)c3cn(C)c(=O)c4ccccc34)cccc21,358.1561,[M-H]-,30.0,test,CC(C)n1ccc2c(NC(=O)c3cn(C)c(=O)c4ccccc34)cccc21 +544955,Cc1cc2c(cc1C)CN(c1cccc(C(=O)N/N=C/c3ccco3)c1)C2,360.17065,[M+H]+,20.0,test,Cc1cc2c(cc1C)CN(c1cccc(C(=O)N/N=C/c3ccco3)c1)C2 +544956,Cc1cc2c(cc1C)CN(c1cccc(C(=O)N/N=C/c3ccco3)c1)C2,360.17065,[M+H]+,20.0,test,Cc1cc2c(cc1C)CN(c1cccc(C(=O)N/N=C/c3ccco3)c1)C2 +544957,Cc1cc2c(cc1C)CN(c1cccc(C(=O)N/N=C/c3ccco3)c1)C2,360.17065,[M+H]+,60.0,test,Cc1cc2c(cc1C)CN(c1cccc(C(=O)N/N=C/c3ccco3)c1)C2 +544958,Cc1cc2c(cc1C)CN(c1cccc(C(=O)N/N=C/c3ccco3)c1)C2,360.17065,[M+H]+,30.0,test,Cc1cc2c(cc1C)CN(c1cccc(C(=O)N/N=C/c3ccco3)c1)C2 +544959,Cc1cc2c(cc1C)CN(c1cccc(C(=O)N/N=C/c3ccco3)c1)C2,360.17065,[M+H]+,20.0,test,Cc1cc2c(cc1C)CN(c1cccc(C(=O)N/N=C/c3ccco3)c1)C2 +544960,CC(C)n1ccc2c(NC(=O)c3cn(C)c(=O)c4ccccc34)cccc21,360.17065,[M+H]+,20.0,test,CC(C)n1ccc2c(NC(=O)c3cn(C)c(=O)c4ccccc34)cccc21 +544961,CC(C)n1ccc2c(NC(=O)c3cn(C)c(=O)c4ccccc34)cccc21,360.17065,[M+H]+,20.0,test,CC(C)n1ccc2c(NC(=O)c3cn(C)c(=O)c4ccccc34)cccc21 +544962,CC(C)n1ccc2c(NC(=O)c3cn(C)c(=O)c4ccccc34)cccc21,360.17065,[M+H]+,60.0,test,CC(C)n1ccc2c(NC(=O)c3cn(C)c(=O)c4ccccc34)cccc21 +544963,CC(C)n1ccc2c(NC(=O)c3cn(C)c(=O)c4ccccc34)cccc21,360.17065,[M+H]+,30.0,test,CC(C)n1ccc2c(NC(=O)c3cn(C)c(=O)c4ccccc34)cccc21 +544964,CC(C)n1ccc2c(NC(=O)c3cn(C)c(=O)c4ccccc34)cccc21,360.17065,[M+H]+,20.0,test,CC(C)n1ccc2c(NC(=O)c3cn(C)c(=O)c4ccccc34)cccc21 +544965,Cc1ccccc1CC(=O)N1CC(n2nc(-c3ccccc3)ccc2=O)C1,360.17065,[M+H]+,20.0,test,Cc1ccccc1CC(=O)N1CC(n2nc(-c3ccccc3)ccc2=O)C1 +544966,Cc1ccccc1CC(=O)N1CC(n2nc(-c3ccccc3)ccc2=O)C1,360.17065,[M+H]+,20.0,test,Cc1ccccc1CC(=O)N1CC(n2nc(-c3ccccc3)ccc2=O)C1 +544967,Cc1ccccc1CC(=O)N1CC(n2nc(-c3ccccc3)ccc2=O)C1,360.17065,[M+H]+,60.0,test,Cc1ccccc1CC(=O)N1CC(n2nc(-c3ccccc3)ccc2=O)C1 +544968,Cc1ccccc1CC(=O)N1CC(n2nc(-c3ccccc3)ccc2=O)C1,360.17065,[M+H]+,30.0,test,Cc1ccccc1CC(=O)N1CC(n2nc(-c3ccccc3)ccc2=O)C1 +544969,Cc1ccccc1CC(=O)N1CC(n2nc(-c3ccccc3)ccc2=O)C1,360.17065,[M+H]+,20.0,test,Cc1ccccc1CC(=O)N1CC(n2nc(-c3ccccc3)ccc2=O)C1 +544970,Cc1ccccc1CC(=O)N1CC(n2nc(-c3ccccc3)ccc2=O)C1,360.17065,[M+H]+,60.0,test,Cc1ccccc1CC(=O)N1CC(n2nc(-c3ccccc3)ccc2=O)C1 +544971,Cc1ccccc1CC(=O)N1CC(n2nc(-c3ccccc3)ccc2=O)C1,360.17065,[M+H]+,30.0,test,Cc1ccccc1CC(=O)N1CC(n2nc(-c3ccccc3)ccc2=O)C1 +544972,Cc1ccccc1CC(=O)N1CC(n2nc(-c3ccccc3)ccc2=O)C1,360.17065,[M+H]+,20.0,test,Cc1ccccc1CC(=O)N1CC(n2nc(-c3ccccc3)ccc2=O)C1 +544973,CCc1c(NC(=O)c2nn(-c3ccccc3)c(-c3ccccc3)c2)n(C)cn1,372.18189,[M+H]+,20.0,test,CCc1ncn(C)c1NC(=O)c1cc(-c2ccccc2)n(-c2ccccc2)n1 +544974,CCc1c(NC(=O)c2nn(-c3ccccc3)c(-c3ccccc3)c2)n(C)cn1,372.18189,[M+H]+,20.0,test,CCc1ncn(C)c1NC(=O)c1cc(-c2ccccc2)n(-c2ccccc2)n1 +544975,CCc1c(NC(=O)c2nn(-c3ccccc3)c(-c3ccccc3)c2)n(C)cn1,372.18189,[M+H]+,60.0,test,CCc1ncn(C)c1NC(=O)c1cc(-c2ccccc2)n(-c2ccccc2)n1 +544976,CCc1c(NC(=O)c2nn(-c3ccccc3)c(-c3ccccc3)c2)n(C)cn1,372.18189,[M+H]+,20.0,test,CCc1ncn(C)c1NC(=O)c1cc(-c2ccccc2)n(-c2ccccc2)n1 +544977,CCc1c(NC(=O)c2nn(-c3ccccc3)c(-c3ccccc3)c2)n(C)cn1,372.18189,[M+H]+,45.0,test,CCc1ncn(C)c1NC(=O)c1cc(-c2ccccc2)n(-c2ccccc2)n1 +544978,CCc1c(NC(=O)c2nn(-c3ccccc3)c(-c3ccccc3)c2)n(C)cn1,372.18189,[M+H]+,60.0,test,CCc1ncn(C)c1NC(=O)c1cc(-c2ccccc2)n(-c2ccccc2)n1 +544979,CCc1c(NC(=O)c2nn(-c3ccccc3)c(-c3ccccc3)c2)n(C)cn1,372.18189,[M+H]+,45.0,test,CCc1ncn(C)c1NC(=O)c1cc(-c2ccccc2)n(-c2ccccc2)n1 +544980,Nc1c2c(-c3ccc(Oc4ccccc4)cc3)nn(C3CCCC3)c2ncn1,372.18189,[M+H]+,20.0,test,Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCCC1 +544981,Nc1c2c(-c3ccc(Oc4ccccc4)cc3)nn(C3CCCC3)c2ncn1,372.18189,[M+H]+,20.0,test,Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCCC1 +544982,Nc1c2c(-c3ccc(Oc4ccccc4)cc3)nn(C3CCCC3)c2ncn1,372.18189,[M+H]+,60.0,test,Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCCC1 +544983,Nc1c2c(-c3ccc(Oc4ccccc4)cc3)nn(C3CCCC3)c2ncn1,372.18189,[M+H]+,20.0,test,Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCCC1 +544984,Nc1c2c(-c3ccc(Oc4ccccc4)cc3)nn(C3CCCC3)c2ncn1,372.18189,[M+H]+,45.0,test,Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCCC1 +544985,Nc1c2c(-c3ccc(Oc4ccccc4)cc3)nn(C3CCCC3)c2ncn1,372.18189,[M+H]+,60.0,test,Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCCC1 +544986,Nc1c2c(-c3ccc(Oc4ccccc4)cc3)nn(C3CCCC3)c2ncn1,372.18189,[M+H]+,20.0,test,Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCCC1 +544987,Nc1c2c(-c3ccc(Oc4ccccc4)cc3)nn(C3CCCC3)c2ncn1,372.18189,[M+H]+,45.0,test,Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCCC1 +544988,CC(C)(C)c1ccc(C(=O)Nc2cccc(-c3ccc4nncn4n3)c2)cc1,370.16733,[M-H]-,20.0,test,CC(C)(C)c1ccc(C(=O)Nc2cccc(-c3ccc4nncn4n3)c2)cc1 +544989,CC(C)(C)c1ccc(C(=O)Nc2cccc(-c3ccc4nncn4n3)c2)cc1,370.16733,[M-H]-,20.0,test,CC(C)(C)c1ccc(C(=O)Nc2cccc(-c3ccc4nncn4n3)c2)cc1 +544990,CC(C)(C)c1ccc(C(=O)Nc2cccc(-c3ccc4nncn4n3)c2)cc1,370.16733,[M-H]-,60.0,test,CC(C)(C)c1ccc(C(=O)Nc2cccc(-c3ccc4nncn4n3)c2)cc1 +544991,CC(C)(C)c1ccc(C(=O)Nc2cccc(-c3ccc4nncn4n3)c2)cc1,370.16733,[M-H]-,20.0,test,CC(C)(C)c1ccc(C(=O)Nc2cccc(-c3ccc4nncn4n3)c2)cc1 +544992,CC(C)(C)c1ccc(C(=O)Nc2cccc(-c3ccc4nncn4n3)c2)cc1,370.16733,[M-H]-,20.0,test,CC(C)(C)c1ccc(C(=O)Nc2cccc(-c3ccc4nncn4n3)c2)cc1 +544993,CC(C)(C)c1ccc(C(=O)Nc2cccc(-c3ccc4nncn4n3)c2)cc1,370.16733,[M-H]-,60.0,test,CC(C)(C)c1ccc(C(=O)Nc2cccc(-c3ccc4nncn4n3)c2)cc1 +544994,CC(C)(C)c1ccc(C(=O)Nc2cccc(-c3ccc4nncn4n3)c2)cc1,372.18189,[M+H]+,20.0,test,CC(C)(C)c1ccc(C(=O)Nc2cccc(-c3ccc4nncn4n3)c2)cc1 +544995,CC(C)(C)c1ccc(C(=O)Nc2cccc(-c3ccc4nncn4n3)c2)cc1,372.18189,[M+H]+,20.0,test,CC(C)(C)c1ccc(C(=O)Nc2cccc(-c3ccc4nncn4n3)c2)cc1 +544996,CC(C)(C)c1ccc(C(=O)Nc2cccc(-c3ccc4nncn4n3)c2)cc1,372.18189,[M+H]+,60.0,test,CC(C)(C)c1ccc(C(=O)Nc2cccc(-c3ccc4nncn4n3)c2)cc1 +544997,CC(C)(C)c1ccc(C(=O)Nc2cccc(-c3ccc4nncn4n3)c2)cc1,372.18189,[M+H]+,20.0,test,CC(C)(C)c1ccc(C(=O)Nc2cccc(-c3ccc4nncn4n3)c2)cc1 +544998,CC(C)(C)c1ccc(C(=O)Nc2cccc(-c3ccc4nncn4n3)c2)cc1,372.18189,[M+H]+,60.0,test,CC(C)(C)c1ccc(C(=O)Nc2cccc(-c3ccc4nncn4n3)c2)cc1 +544999,O=C(c1cn(-c2ncnc(Nc3ccccc3)c2)cn1)N1CCN(c2ncccn2)CC1,426.17963,[M-H]-,20.0,test,O=C(c1cn(-c2cc(Nc3ccccc3)ncn2)cn1)N1CCN(c2ncccn2)CC1 +545000,O=C(c1cn(-c2ncnc(Nc3ccccc3)c2)cn1)N1CCN(c2ncccn2)CC1,426.17963,[M-H]-,20.0,test,O=C(c1cn(-c2cc(Nc3ccccc3)ncn2)cn1)N1CCN(c2ncccn2)CC1 +545001,O=C(c1cn(-c2ncnc(Nc3ccccc3)c2)cn1)N1CCN(c2ncccn2)CC1,426.17963,[M-H]-,60.0,test,O=C(c1cn(-c2cc(Nc3ccccc3)ncn2)cn1)N1CCN(c2ncccn2)CC1 +545002,O=C(c1cn(-c2ncnc(Nc3ccccc3)c2)cn1)N1CCN(c2ncccn2)CC1,426.17963,[M-H]-,20.0,test,O=C(c1cn(-c2cc(Nc3ccccc3)ncn2)cn1)N1CCN(c2ncccn2)CC1 +545003,O=C(c1cn(-c2ncnc(Nc3ccccc3)c2)cn1)N1CCN(c2ncccn2)CC1,426.17963,[M-H]-,60.0,test,O=C(c1cn(-c2cc(Nc3ccccc3)ncn2)cn1)N1CCN(c2ncccn2)CC1 +545004,O=C(c1cn(-c2ncnc(Nc3ccccc3)c2)cn1)N1CCN(c2ncccn2)CC1,472.18511,[M+FA]-,20.0,test,O=C(c1cn(-c2cc(Nc3ccccc3)ncn2)cn1)N1CCN(c2ncccn2)CC1 +545005,O=C(c1cn(-c2ncnc(Nc3ccccc3)c2)cn1)N1CCN(c2ncccn2)CC1,472.18511,[M+FA]-,20.0,test,O=C(c1cn(-c2cc(Nc3ccccc3)ncn2)cn1)N1CCN(c2ncccn2)CC1 +545006,O=C(c1cn(-c2ncnc(Nc3ccccc3)c2)cn1)N1CCN(c2ncccn2)CC1,472.18511,[M+FA]-,60.0,test,O=C(c1cn(-c2cc(Nc3ccccc3)ncn2)cn1)N1CCN(c2ncccn2)CC1 +545007,O=C(c1cn(-c2ncnc(Nc3ccccc3)c2)cn1)N1CCN(c2ncccn2)CC1,472.18511,[M+FA]-,15.0,test,O=C(c1cn(-c2cc(Nc3ccccc3)ncn2)cn1)N1CCN(c2ncccn2)CC1 +545008,O=C(c1cn(-c2ncnc(Nc3ccccc3)c2)cn1)N1CCN(c2ncccn2)CC1,472.18511,[M+FA]-,20.0,test,O=C(c1cn(-c2cc(Nc3ccccc3)ncn2)cn1)N1CCN(c2ncccn2)CC1 +545009,O=C(c1cn(-c2ncnc(Nc3ccccc3)c2)cn1)N1CCN(c2ncccn2)CC1,428.19418,[M+H]+,20.0,test,O=C(c1cn(-c2cc(Nc3ccccc3)ncn2)cn1)N1CCN(c2ncccn2)CC1 +545010,O=C(c1cn(-c2ncnc(Nc3ccccc3)c2)cn1)N1CCN(c2ncccn2)CC1,428.19418,[M+H]+,20.0,test,O=C(c1cn(-c2cc(Nc3ccccc3)ncn2)cn1)N1CCN(c2ncccn2)CC1 +545011,O=C(c1cn(-c2ncnc(Nc3ccccc3)c2)cn1)N1CCN(c2ncccn2)CC1,428.19418,[M+H]+,60.0,test,O=C(c1cn(-c2cc(Nc3ccccc3)ncn2)cn1)N1CCN(c2ncccn2)CC1 +545012,O=C(c1cn(-c2ncnc(Nc3ccccc3)c2)cn1)N1CCN(c2ncccn2)CC1,428.19418,[M+H]+,30.0,test,O=C(c1cn(-c2cc(Nc3ccccc3)ncn2)cn1)N1CCN(c2ncccn2)CC1 +545013,O=C(c1cn(-c2ncnc(Nc3ccccc3)c2)cn1)N1CCN(c2ncccn2)CC1,428.19418,[M+H]+,20.0,test,O=C(c1cn(-c2cc(Nc3ccccc3)ncn2)cn1)N1CCN(c2ncccn2)CC1 +545014,O=C(c1cn(-c2ncnc(Nc3ccccc3)c2)cn1)N1CCN(c2ncccn2)CC1,428.19418,[M+H]+,60.0,test,O=C(c1cn(-c2cc(Nc3ccccc3)ncn2)cn1)N1CCN(c2ncccn2)CC1 +545015,O=C(c1cn(-c2ncnc(Nc3ccccc3)c2)cn1)N1CCN(c2ncccn2)CC1,428.19418,[M+H]+,30.0,test,O=C(c1cn(-c2cc(Nc3ccccc3)ncn2)cn1)N1CCN(c2ncccn2)CC1 +545016,O=C(c1cn(-c2ncnc(Nc3ccccc3)c2)cn1)N1CCN(c2ncccn2)CC1,428.19418,[M+H]+,20.0,test,O=C(c1cn(-c2cc(Nc3ccccc3)ncn2)cn1)N1CCN(c2ncccn2)CC1 +545017,O=C(Cc1nnc(-c2cnc(NC3Cc4ccccc4C3)nc2)o1)N1CCc2n[nH]nc2C1,442.17455,[M-H]-,20.0,test,O=C(Cc1nnc(-c2cnc(NC3Cc4ccccc4C3)nc2)o1)N1CCc2n[nH]nc2C1 +545018,O=C(Cc1nnc(-c2cnc(NC3Cc4ccccc4C3)nc2)o1)N1CCc2n[nH]nc2C1,442.17455,[M-H]-,20.0,test,O=C(Cc1nnc(-c2cnc(NC3Cc4ccccc4C3)nc2)o1)N1CCc2n[nH]nc2C1 +545019,O=C(Cc1nnc(-c2cnc(NC3Cc4ccccc4C3)nc2)o1)N1CCc2n[nH]nc2C1,442.17455,[M-H]-,60.0,test,O=C(Cc1nnc(-c2cnc(NC3Cc4ccccc4C3)nc2)o1)N1CCc2n[nH]nc2C1 +545020,O=C(Cc1nnc(-c2cnc(NC3Cc4ccccc4C3)nc2)o1)N1CCc2n[nH]nc2C1,442.17455,[M-H]-,30.0,test,O=C(Cc1nnc(-c2cnc(NC3Cc4ccccc4C3)nc2)o1)N1CCc2n[nH]nc2C1 +545021,O=C(Cc1nnc(-c2cnc(NC3Cc4ccccc4C3)nc2)o1)N1CCc2n[nH]nc2C1,442.17455,[M-H]-,20.0,test,O=C(Cc1nnc(-c2cnc(NC3Cc4ccccc4C3)nc2)o1)N1CCc2n[nH]nc2C1 +545022,O=C(Cc1nnc(-c2cnc(NC3Cc4ccccc4C3)nc2)o1)N1CCc2n[nH]nc2C1,442.17455,[M-H]-,60.0,test,O=C(Cc1nnc(-c2cnc(NC3Cc4ccccc4C3)nc2)o1)N1CCc2n[nH]nc2C1 +545023,O=C(Cc1nnc(-c2cnc(NC3Cc4ccccc4C3)nc2)o1)N1CCc2n[nH]nc2C1,442.17455,[M-H]-,30.0,test,O=C(Cc1nnc(-c2cnc(NC3Cc4ccccc4C3)nc2)o1)N1CCc2n[nH]nc2C1 +545024,O=C(Cc1nnc(-c2cnc(NC3Cc4ccccc4C3)nc2)o1)N1CCc2n[nH]nc2C1,442.17455,[M-H]-,20.0,test,O=C(Cc1nnc(-c2cnc(NC3Cc4ccccc4C3)nc2)o1)N1CCc2n[nH]nc2C1 +545025,O=C(Cc1nnc(-c2cnc(NC3Cc4ccccc4C3)nc2)o1)N1CCc2n[nH]nc2C1,478.15122,[M+Cl]-,20.0,test,O=C(Cc1nnc(-c2cnc(NC3Cc4ccccc4C3)nc2)o1)N1CCc2n[nH]nc2C1 +545026,O=C(Cc1nnc(-c2cnc(NC3Cc4ccccc4C3)nc2)o1)N1CCc2n[nH]nc2C1,478.15122,[M+Cl]-,60.0,test,O=C(Cc1nnc(-c2cnc(NC3Cc4ccccc4C3)nc2)o1)N1CCc2n[nH]nc2C1 +545027,O=C(Cc1nnc(-c2cnc(NC3Cc4ccccc4C3)nc2)o1)N1CCc2n[nH]nc2C1,478.15122,[M+Cl]-,20.0,test,O=C(Cc1nnc(-c2cnc(NC3Cc4ccccc4C3)nc2)o1)N1CCc2n[nH]nc2C1 +545028,O=C(Cc1nnc(-c2cnc(NC3Cc4ccccc4C3)nc2)o1)N1CCc2n[nH]nc2C1,478.15122,[M+Cl]-,20.0,test,O=C(Cc1nnc(-c2cnc(NC3Cc4ccccc4C3)nc2)o1)N1CCc2n[nH]nc2C1 +545029,O=C(Cc1nnc(-c2cnc(NC3Cc4ccccc4C3)nc2)o1)N1CCc2n[nH]nc2C1,444.1891,[M+H]+,20.0,test,O=C(Cc1nnc(-c2cnc(NC3Cc4ccccc4C3)nc2)o1)N1CCc2n[nH]nc2C1 +545030,O=C(Cc1nnc(-c2cnc(NC3Cc4ccccc4C3)nc2)o1)N1CCc2n[nH]nc2C1,444.1891,[M+H]+,20.0,test,O=C(Cc1nnc(-c2cnc(NC3Cc4ccccc4C3)nc2)o1)N1CCc2n[nH]nc2C1 +545031,O=C(Cc1nnc(-c2cnc(NC3Cc4ccccc4C3)nc2)o1)N1CCc2n[nH]nc2C1,444.1891,[M+H]+,60.0,test,O=C(Cc1nnc(-c2cnc(NC3Cc4ccccc4C3)nc2)o1)N1CCc2n[nH]nc2C1 +545032,O=C(Cc1nnc(-c2cnc(NC3Cc4ccccc4C3)nc2)o1)N1CCc2n[nH]nc2C1,444.1891,[M+H]+,30.0,test,O=C(Cc1nnc(-c2cnc(NC3Cc4ccccc4C3)nc2)o1)N1CCc2n[nH]nc2C1 +545033,O=C(Cc1nnc(-c2cnc(NC3Cc4ccccc4C3)nc2)o1)N1CCc2n[nH]nc2C1,444.1891,[M+H]+,20.0,test,O=C(Cc1nnc(-c2cnc(NC3Cc4ccccc4C3)nc2)o1)N1CCc2n[nH]nc2C1 +545034,CC(NC(=O)Cc1ccc(-c2ccccc2)cc1)c1ccccc1,316.16959,[M+H]+,20.0,test,CC(NC(=O)Cc1ccc(-c2ccccc2)cc1)c1ccccc1 +545035,CC(NC(=O)Cc1ccc(-c2ccccc2)cc1)c1ccccc1,316.16959,[M+H]+,20.0,test,CC(NC(=O)Cc1ccc(-c2ccccc2)cc1)c1ccccc1 +545036,CC(NC(=O)Cc1ccc(-c2ccccc2)cc1)c1ccccc1,316.16959,[M+H]+,60.0,test,CC(NC(=O)Cc1ccc(-c2ccccc2)cc1)c1ccccc1 +545037,CC(NC(=O)Cc1ccc(-c2ccccc2)cc1)c1ccccc1,316.16959,[M+H]+,30.0,test,CC(NC(=O)Cc1ccc(-c2ccccc2)cc1)c1ccccc1 +545038,CC(NC(=O)Cc1ccc(-c2ccccc2)cc1)c1ccccc1,316.16959,[M+H]+,20.0,test,CC(NC(=O)Cc1ccc(-c2ccccc2)cc1)c1ccccc1 +545039,CC(NC(=O)Cc1ccc(-c2ccccc2)cc1)c1ccccc1,316.16959,[M+H]+,60.0,test,CC(NC(=O)Cc1ccc(-c2ccccc2)cc1)c1ccccc1 +545040,CC(NC(=O)Cc1ccc(-c2ccccc2)cc1)c1ccccc1,316.16959,[M+H]+,20.0,test,CC(NC(=O)Cc1ccc(-c2ccccc2)cc1)c1ccccc1 +545041,CC(NC(=O)Cc1ccc(-c2ccccc2)cc1)c1ccccc1,316.16959,[M+H]+,30.0,test,CC(NC(=O)Cc1ccc(-c2ccccc2)cc1)c1ccccc1 +545042,CCN(C(=O)Cc1ccc(-c2ccccc2)cc1)c1ccccc1,316.16959,[M+H]+,20.0,test,CCN(C(=O)Cc1ccc(-c2ccccc2)cc1)c1ccccc1 +545043,CCN(C(=O)Cc1ccc(-c2ccccc2)cc1)c1ccccc1,316.16959,[M+H]+,20.0,test,CCN(C(=O)Cc1ccc(-c2ccccc2)cc1)c1ccccc1 +545044,CCN(C(=O)Cc1ccc(-c2ccccc2)cc1)c1ccccc1,316.16959,[M+H]+,45.0,test,CCN(C(=O)Cc1ccc(-c2ccccc2)cc1)c1ccccc1 +545045,CCN(C(=O)Cc1ccc(-c2ccccc2)cc1)c1ccccc1,316.16959,[M+H]+,60.0,test,CCN(C(=O)Cc1ccc(-c2ccccc2)cc1)c1ccccc1 +545046,CCN(C(=O)Cc1ccc(-c2ccccc2)cc1)c1ccccc1,316.16959,[M+H]+,20.0,test,CCN(C(=O)Cc1ccc(-c2ccccc2)cc1)c1ccccc1 +545047,CCN(C(=O)Cc1ccc(-c2ccccc2)cc1)c1ccccc1,316.16959,[M+H]+,60.0,test,CCN(C(=O)Cc1ccc(-c2ccccc2)cc1)c1ccccc1 +545048,CCN(C(=O)Cc1ccc(-c2ccccc2)cc1)c1ccccc1,316.16959,[M+H]+,45.0,test,CCN(C(=O)Cc1ccc(-c2ccccc2)cc1)c1ccccc1 +545049,CCN(C(=O)Cc1ccc(-c2ccccc2)cc1)c1ccccc1,316.16959,[M+H]+,20.0,test,CCN(C(=O)Cc1ccc(-c2ccccc2)cc1)c1ccccc1 +545050,Cc1cc(O)c2c(C)c(CC(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)c(=O)oc2c1,410.12453,[M-H]-,20.0,test,Cc1cc(O)c2c(C)c(CC(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)c(=O)oc2c1 +545051,Cc1cc(O)c2c(C)c(CC(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)c(=O)oc2c1,410.12453,[M-H]-,20.0,test,Cc1cc(O)c2c(C)c(CC(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)c(=O)oc2c1 +545052,Cc1cc(O)c2c(C)c(CC(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)c(=O)oc2c1,410.12453,[M-H]-,60.0,test,Cc1cc(O)c2c(C)c(CC(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)c(=O)oc2c1 +545053,Cc1cc(O)c2c(C)c(CC(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)c(=O)oc2c1,410.12453,[M-H]-,30.0,test,Cc1cc(O)c2c(C)c(CC(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)c(=O)oc2c1 +545054,Cc1cc(O)c2c(C)c(CC(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)c(=O)oc2c1,410.12453,[M-H]-,20.0,test,Cc1cc(O)c2c(C)c(CC(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)c(=O)oc2c1 +545055,Cc1cc(O)c2c(C)c(CC(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)c(=O)oc2c1,410.12453,[M-H]-,60.0,test,Cc1cc(O)c2c(C)c(CC(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)c(=O)oc2c1 +545056,Cc1cc(O)c2c(C)c(CC(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)c(=O)oc2c1,410.12453,[M-H]-,30.0,test,Cc1cc(O)c2c(C)c(CC(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)c(=O)oc2c1 +545057,Cc1cc(O)c2c(C)c(CC(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)c(=O)oc2c1,410.12453,[M-H]-,20.0,test,Cc1cc(O)c2c(C)c(CC(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)c(=O)oc2c1 +545058,Cc1cc(O)c2c(C)c(CC(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)c(=O)oc2c1,412.13908,[M+H]+,20.0,test,Cc1cc(O)c2c(C)c(CC(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)c(=O)oc2c1 +545059,Cc1cc(O)c2c(C)c(CC(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)c(=O)oc2c1,412.13908,[M+H]+,20.0,test,Cc1cc(O)c2c(C)c(CC(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)c(=O)oc2c1 +545060,Cc1cc(O)c2c(C)c(CC(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)c(=O)oc2c1,412.13908,[M+H]+,60.0,test,Cc1cc(O)c2c(C)c(CC(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)c(=O)oc2c1 +545061,Cc1cc(O)c2c(C)c(CC(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)c(=O)oc2c1,412.13908,[M+H]+,15.0,test,Cc1cc(O)c2c(C)c(CC(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)c(=O)oc2c1 +545062,Cc1cc(O)c2c(C)c(CC(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)c(=O)oc2c1,412.13908,[M+H]+,20.0,test,Cc1cc(O)c2c(C)c(CC(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)c(=O)oc2c1 +545063,COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1c(COc2ccccc2)occ1,412.13908,[M+H]+,20.0,test,COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1ccoc1COc1ccccc1 +545064,COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1c(COc2ccccc2)occ1,412.13908,[M+H]+,20.0,test,COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1ccoc1COc1ccccc1 +545065,COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1c(COc2ccccc2)occ1,412.13908,[M+H]+,15.0,test,COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1ccoc1COc1ccccc1 +545066,COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1c(COc2ccccc2)occ1,412.13908,[M+H]+,60.0,test,COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1ccoc1COc1ccccc1 +545067,COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1c(COc2ccccc2)occ1,412.13908,[M+H]+,20.0,test,COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1ccoc1COc1ccccc1 +545068,COc1cc(NC(=O)c2cc(=O)c(OCc3ccccc3)co2)cc(OC)c1OC,410.12453,[M-H]-,20.0,test,COc1cc(NC(=O)c2cc(=O)c(OCc3ccccc3)co2)cc(OC)c1OC +545069,COc1cc(NC(=O)c2cc(=O)c(OCc3ccccc3)co2)cc(OC)c1OC,410.12453,[M-H]-,20.0,test,COc1cc(NC(=O)c2cc(=O)c(OCc3ccccc3)co2)cc(OC)c1OC +545070,COc1cc(NC(=O)c2cc(=O)c(OCc3ccccc3)co2)cc(OC)c1OC,410.12453,[M-H]-,60.0,test,COc1cc(NC(=O)c2cc(=O)c(OCc3ccccc3)co2)cc(OC)c1OC +545071,COc1cc(NC(=O)c2cc(=O)c(OCc3ccccc3)co2)cc(OC)c1OC,410.12453,[M-H]-,30.0,test,COc1cc(NC(=O)c2cc(=O)c(OCc3ccccc3)co2)cc(OC)c1OC +545072,COc1cc(NC(=O)c2cc(=O)c(OCc3ccccc3)co2)cc(OC)c1OC,410.12453,[M-H]-,20.0,test,COc1cc(NC(=O)c2cc(=O)c(OCc3ccccc3)co2)cc(OC)c1OC +545073,COc1cc(NC(=O)c2cc(=O)c(OCc3ccccc3)co2)cc(OC)c1OC,410.12453,[M-H]-,30.0,test,COc1cc(NC(=O)c2cc(=O)c(OCc3ccccc3)co2)cc(OC)c1OC +545074,COc1cc(NC(=O)c2cc(=O)c(OCc3ccccc3)co2)cc(OC)c1OC,410.12453,[M-H]-,60.0,test,COc1cc(NC(=O)c2cc(=O)c(OCc3ccccc3)co2)cc(OC)c1OC +545075,COc1cc(NC(=O)c2cc(=O)c(OCc3ccccc3)co2)cc(OC)c1OC,410.12453,[M-H]-,20.0,test,COc1cc(NC(=O)c2cc(=O)c(OCc3ccccc3)co2)cc(OC)c1OC +545076,COc1cc(NC(=O)c2cc(=O)c(OCc3ccccc3)co2)cc(OC)c1OC,446.1012,[M+Cl]-,20.0,test,COc1cc(NC(=O)c2cc(=O)c(OCc3ccccc3)co2)cc(OC)c1OC +545077,COc1cc(NC(=O)c2cc(=O)c(OCc3ccccc3)co2)cc(OC)c1OC,446.1012,[M+Cl]-,20.0,test,COc1cc(NC(=O)c2cc(=O)c(OCc3ccccc3)co2)cc(OC)c1OC +545078,COc1cc(NC(=O)c2cc(=O)c(OCc3ccccc3)co2)cc(OC)c1OC,446.1012,[M+Cl]-,60.0,test,COc1cc(NC(=O)c2cc(=O)c(OCc3ccccc3)co2)cc(OC)c1OC +545079,COc1cc(NC(=O)c2cc(=O)c(OCc3ccccc3)co2)cc(OC)c1OC,446.1012,[M+Cl]-,15.0,test,COc1cc(NC(=O)c2cc(=O)c(OCc3ccccc3)co2)cc(OC)c1OC +545080,COc1cc(NC(=O)c2cc(=O)c(OCc3ccccc3)co2)cc(OC)c1OC,446.1012,[M+Cl]-,20.0,test,COc1cc(NC(=O)c2cc(=O)c(OCc3ccccc3)co2)cc(OC)c1OC +545081,COc1cc(NC(=O)c2cc(=O)c(OCc3ccccc3)co2)cc(OC)c1OC,456.13,[M+FA]-,20.0,test,COc1cc(NC(=O)c2cc(=O)c(OCc3ccccc3)co2)cc(OC)c1OC +545082,COc1cc(NC(=O)c2cc(=O)c(OCc3ccccc3)co2)cc(OC)c1OC,456.13,[M+FA]-,20.0,test,COc1cc(NC(=O)c2cc(=O)c(OCc3ccccc3)co2)cc(OC)c1OC +545083,COc1cc(NC(=O)c2cc(=O)c(OCc3ccccc3)co2)cc(OC)c1OC,456.13,[M+FA]-,60.0,test,COc1cc(NC(=O)c2cc(=O)c(OCc3ccccc3)co2)cc(OC)c1OC +545084,COc1cc(NC(=O)c2cc(=O)c(OCc3ccccc3)co2)cc(OC)c1OC,456.13,[M+FA]-,30.0,test,COc1cc(NC(=O)c2cc(=O)c(OCc3ccccc3)co2)cc(OC)c1OC +545085,COc1cc(NC(=O)c2cc(=O)c(OCc3ccccc3)co2)cc(OC)c1OC,456.13,[M+FA]-,20.0,test,COc1cc(NC(=O)c2cc(=O)c(OCc3ccccc3)co2)cc(OC)c1OC +545086,COc1cc(NC(=O)c2cc(=O)c(OCc3ccccc3)co2)cc(OC)c1OC,412.13908,[M+H]+,20.0,test,COc1cc(NC(=O)c2cc(=O)c(OCc3ccccc3)co2)cc(OC)c1OC +545087,COc1cc(NC(=O)c2cc(=O)c(OCc3ccccc3)co2)cc(OC)c1OC,412.13908,[M+H]+,20.0,test,COc1cc(NC(=O)c2cc(=O)c(OCc3ccccc3)co2)cc(OC)c1OC +545088,COc1cc(NC(=O)c2cc(=O)c(OCc3ccccc3)co2)cc(OC)c1OC,412.13908,[M+H]+,60.0,test,COc1cc(NC(=O)c2cc(=O)c(OCc3ccccc3)co2)cc(OC)c1OC +545089,COc1cc(NC(=O)c2cc(=O)c(OCc3ccccc3)co2)cc(OC)c1OC,412.13908,[M+H]+,15.0,test,COc1cc(NC(=O)c2cc(=O)c(OCc3ccccc3)co2)cc(OC)c1OC +545090,COc1cc(NC(=O)c2cc(=O)c(OCc3ccccc3)co2)cc(OC)c1OC,412.13908,[M+H]+,20.0,test,COc1cc(NC(=O)c2cc(=O)c(OCc3ccccc3)co2)cc(OC)c1OC +545091,COc1cc(NC(=O)c2cc(=O)c(OCc3ccccc3)co2)cc(OC)c1OC,412.13908,[M+H]+,20.0,test,COc1cc(NC(=O)c2cc(=O)c(OCc3ccccc3)co2)cc(OC)c1OC +545092,COc1cc(NC(=O)c2cc(=O)c(OCc3ccccc3)co2)cc(OC)c1OC,412.13908,[M+H]+,60.0,test,COc1cc(NC(=O)c2cc(=O)c(OCc3ccccc3)co2)cc(OC)c1OC +545093,O=C(CN1CCC2(CC1)N=C(c1ccc(Br)cc1)C(=O)N2)NCc1ccccc1Cl,487.05419,[M-H]-,20.0,test,O=C(CN1CCC2(CC1)N=C(c1ccc(Br)cc1)C(=O)N2)NCc1ccccc1Cl +545094,O=C(CN1CCC2(CC1)N=C(c1ccc(Br)cc1)C(=O)N2)NCc1ccccc1Cl,487.05419,[M-H]-,20.0,test,O=C(CN1CCC2(CC1)N=C(c1ccc(Br)cc1)C(=O)N2)NCc1ccccc1Cl +545095,O=C(CN1CCC2(CC1)N=C(c1ccc(Br)cc1)C(=O)N2)NCc1ccccc1Cl,487.05419,[M-H]-,60.0,test,O=C(CN1CCC2(CC1)N=C(c1ccc(Br)cc1)C(=O)N2)NCc1ccccc1Cl +545096,O=C(CN1CCC2(CC1)N=C(c1ccc(Br)cc1)C(=O)N2)NCc1ccccc1Cl,487.05419,[M-H]-,20.0,test,O=C(CN1CCC2(CC1)N=C(c1ccc(Br)cc1)C(=O)N2)NCc1ccccc1Cl +545097,O=C(CN1CCC2(CC1)N=C(c1ccc(Br)cc1)C(=O)N2)NCc1ccccc1Cl,487.05419,[M-H]-,45.0,test,O=C(CN1CCC2(CC1)N=C(c1ccc(Br)cc1)C(=O)N2)NCc1ccccc1Cl +545098,O=C(CN1CCC2(CC1)N=C(c1ccc(Br)cc1)C(=O)N2)NCc1ccccc1Cl,533.05967,[M+FA]-,20.0,test,O=C(CN1CCC2(CC1)N=C(c1ccc(Br)cc1)C(=O)N2)NCc1ccccc1Cl +545099,O=C(CN1CCC2(CC1)N=C(c1ccc(Br)cc1)C(=O)N2)NCc1ccccc1Cl,533.05967,[M+FA]-,20.0,test,O=C(CN1CCC2(CC1)N=C(c1ccc(Br)cc1)C(=O)N2)NCc1ccccc1Cl +545100,O=C(CN1CCC2(CC1)N=C(c1ccc(Br)cc1)C(=O)N2)NCc1ccccc1Cl,533.05967,[M+FA]-,60.0,test,O=C(CN1CCC2(CC1)N=C(c1ccc(Br)cc1)C(=O)N2)NCc1ccccc1Cl +545101,O=C(CN1CCC2(CC1)N=C(c1ccc(Br)cc1)C(=O)N2)NCc1ccccc1Cl,533.05967,[M+FA]-,15.0,test,O=C(CN1CCC2(CC1)N=C(c1ccc(Br)cc1)C(=O)N2)NCc1ccccc1Cl +545102,O=C(CN1CCC2(CC1)N=C(c1ccc(Br)cc1)C(=O)N2)NCc1ccccc1Cl,533.05967,[M+FA]-,20.0,test,O=C(CN1CCC2(CC1)N=C(c1ccc(Br)cc1)C(=O)N2)NCc1ccccc1Cl +545103,O=C(CN1CCC2(CC1)N=C(c1ccc(Br)cc1)C(=O)N2)NCc1ccccc1Cl,489.06874,[M+H]+,20.0,test,O=C(CN1CCC2(CC1)N=C(c1ccc(Br)cc1)C(=O)N2)NCc1ccccc1Cl +545104,O=C(CN1CCC2(CC1)N=C(c1ccc(Br)cc1)C(=O)N2)NCc1ccccc1Cl,489.06874,[M+H]+,20.0,test,O=C(CN1CCC2(CC1)N=C(c1ccc(Br)cc1)C(=O)N2)NCc1ccccc1Cl +545105,O=C(CN1CCC2(CC1)N=C(c1ccc(Br)cc1)C(=O)N2)NCc1ccccc1Cl,489.06874,[M+H]+,60.0,test,O=C(CN1CCC2(CC1)N=C(c1ccc(Br)cc1)C(=O)N2)NCc1ccccc1Cl +545106,O=C(CN1CCC2(CC1)N=C(c1ccc(Br)cc1)C(=O)N2)NCc1ccccc1Cl,489.06874,[M+H]+,30.0,test,O=C(CN1CCC2(CC1)N=C(c1ccc(Br)cc1)C(=O)N2)NCc1ccccc1Cl +545107,O=C(CN1CCC2(CC1)N=C(c1ccc(Br)cc1)C(=O)N2)NCc1ccccc1Cl,489.06874,[M+H]+,20.0,test,O=C(CN1CCC2(CC1)N=C(c1ccc(Br)cc1)C(=O)N2)NCc1ccccc1Cl +545108,Cc1cccc(-c2noc(C3CCCN3C(=O)COc3ccc(Cl)cc3C)n2)c1,412.14225,[M+H]+,30.0,test,Cc1cccc(-c2noc(C3CCCN3C(=O)COc3ccc(Cl)cc3C)n2)c1 +545109,Cc1cccc(-c2noc(C3CCCN3C(=O)COc3ccc(Cl)cc3C)n2)c1,412.14225,[M+H]+,30.0,test,Cc1cccc(-c2noc(C3CCCN3C(=O)COc3ccc(Cl)cc3C)n2)c1 +545110,Cc1cccc(-c2noc(C3CCCN3C(=O)COc3ccc(Cl)cc3C)n2)c1,412.14225,[M+H]+,20.0,test,Cc1cccc(-c2noc(C3CCCN3C(=O)COc3ccc(Cl)cc3C)n2)c1 +545111,Cc1cccc(-c2noc(C3CCCN3C(=O)COc3ccc(Cl)cc3C)n2)c1,412.14225,[M+H]+,60.0,test,Cc1cccc(-c2noc(C3CCCN3C(=O)COc3ccc(Cl)cc3C)n2)c1 +545112,Cc1cccc(-c2noc(C3CCCN3C(=O)COc3ccc(Cl)cc3C)n2)c1,412.14225,[M+H]+,30.0,test,Cc1cccc(-c2noc(C3CCCN3C(=O)COc3ccc(Cl)cc3C)n2)c1 +545113,Cc1cccc(-c2noc(C3CCCN3C(=O)COc3ccc(Cl)cc3C)n2)c1,412.14225,[M+H]+,20.0,test,Cc1cccc(-c2noc(C3CCCN3C(=O)COc3ccc(Cl)cc3C)n2)c1 +545114,Cc1cccc(-c2noc(C3CCCN3C(=O)COc3ccc(Cl)cc3C)n2)c1,412.14225,[M+H]+,60.0,test,Cc1cccc(-c2noc(C3CCCN3C(=O)COc3ccc(Cl)cc3C)n2)c1 +545115,Cc1cccc(-c2noc(C3CCCN3C(=O)COc3ccc(Cl)cc3C)n2)c1,412.14225,[M+H]+,30.0,test,Cc1cccc(-c2noc(C3CCCN3C(=O)COc3ccc(Cl)cc3C)n2)c1 +545116,COc1ccccc1CCC(=O)N1CCCC1c1nc(-c2cccc(Cl)c2)no1,412.14225,[M+H]+,20.0,test,COc1ccccc1CCC(=O)N1CCCC1c1nc(-c2cccc(Cl)c2)no1 +545117,COc1ccccc1CCC(=O)N1CCCC1c1nc(-c2cccc(Cl)c2)no1,412.14225,[M+H]+,20.0,test,COc1ccccc1CCC(=O)N1CCCC1c1nc(-c2cccc(Cl)c2)no1 +545118,COc1ccccc1CCC(=O)N1CCCC1c1nc(-c2cccc(Cl)c2)no1,412.14225,[M+H]+,60.0,test,COc1ccccc1CCC(=O)N1CCCC1c1nc(-c2cccc(Cl)c2)no1 +545119,COc1ccccc1CCC(=O)N1CCCC1c1nc(-c2cccc(Cl)c2)no1,412.14225,[M+H]+,30.0,test,COc1ccccc1CCC(=O)N1CCCC1c1nc(-c2cccc(Cl)c2)no1 +545120,COc1ccccc1CCC(=O)N1CCCC1c1nc(-c2cccc(Cl)c2)no1,412.14225,[M+H]+,20.0,test,COc1ccccc1CCC(=O)N1CCCC1c1nc(-c2cccc(Cl)c2)no1 +545121,Cn1cc(CC(=O)N2CC3CN(c4nccc(C(F)(F)F)n4)CC3C2)c2ccccc21,430.18492,[M+H]+,20.0,test,Cn1cc(CC(=O)N2CC3CN(c4nccc(C(F)(F)F)n4)CC3C2)c2ccccc21 +545122,Cn1cc(CC(=O)N2CC3CN(c4nccc(C(F)(F)F)n4)CC3C2)c2ccccc21,430.18492,[M+H]+,20.0,test,Cn1cc(CC(=O)N2CC3CN(c4nccc(C(F)(F)F)n4)CC3C2)c2ccccc21 +545123,Cn1cc(CC(=O)N2CC3CN(c4nccc(C(F)(F)F)n4)CC3C2)c2ccccc21,430.18492,[M+H]+,60.0,test,Cn1cc(CC(=O)N2CC3CN(c4nccc(C(F)(F)F)n4)CC3C2)c2ccccc21 +545124,Cn1cc(CC(=O)N2CC3CN(c4nccc(C(F)(F)F)n4)CC3C2)c2ccccc21,430.18492,[M+H]+,30.0,test,Cn1cc(CC(=O)N2CC3CN(c4nccc(C(F)(F)F)n4)CC3C2)c2ccccc21 +545125,Cn1cc(CC(=O)N2CC3CN(c4nccc(C(F)(F)F)n4)CC3C2)c2ccccc21,430.18492,[M+H]+,20.0,test,Cn1cc(CC(=O)N2CC3CN(c4nccc(C(F)(F)F)n4)CC3C2)c2ccccc21 +545126,Cn1cc(CC(=O)N2CC3CN(c4nccc(C(F)(F)F)n4)CC3C2)c2ccccc21,430.18492,[M+H]+,60.0,test,Cn1cc(CC(=O)N2CC3CN(c4nccc(C(F)(F)F)n4)CC3C2)c2ccccc21 +545127,Cn1cc(CC(=O)N2CC3CN(c4nccc(C(F)(F)F)n4)CC3C2)c2ccccc21,430.18492,[M+H]+,30.0,test,Cn1cc(CC(=O)N2CC3CN(c4nccc(C(F)(F)F)n4)CC3C2)c2ccccc21 +545128,Cn1cc(CC(=O)N2CC3CN(c4nccc(C(F)(F)F)n4)CC3C2)c2ccccc21,430.18492,[M+H]+,20.0,test,Cn1cc(CC(=O)N2CC3CN(c4nccc(C(F)(F)F)n4)CC3C2)c2ccccc21 +545129,O=C(CCCc1cc2c(cc1)[nH]c(=O)[nH]2)N1CC2(CCC2)c2c1cccc2F,378.16233,[M-H]-,20.0,test,O=C(CCCc1ccc2[nH]c(=O)[nH]c2c1)N1CC2(CCC2)c2c(F)cccc21 +545130,O=C(CCCc1cc2c(cc1)[nH]c(=O)[nH]2)N1CC2(CCC2)c2c1cccc2F,378.16233,[M-H]-,20.0,test,O=C(CCCc1ccc2[nH]c(=O)[nH]c2c1)N1CC2(CCC2)c2c(F)cccc21 +545131,O=C(CCCc1cc2c(cc1)[nH]c(=O)[nH]2)N1CC2(CCC2)c2c1cccc2F,378.16233,[M-H]-,60.0,test,O=C(CCCc1ccc2[nH]c(=O)[nH]c2c1)N1CC2(CCC2)c2c(F)cccc21 +545132,O=C(CCCc1cc2c(cc1)[nH]c(=O)[nH]2)N1CC2(CCC2)c2c1cccc2F,378.16233,[M-H]-,20.0,test,O=C(CCCc1ccc2[nH]c(=O)[nH]c2c1)N1CC2(CCC2)c2c(F)cccc21 +545133,O=C(CCCc1cc2c(cc1)[nH]c(=O)[nH]2)N1CC2(CCC2)c2c1cccc2F,378.16233,[M-H]-,45.0,test,O=C(CCCc1ccc2[nH]c(=O)[nH]c2c1)N1CC2(CCC2)c2c(F)cccc21 +545134,O=C(CCCc1cc2c(cc1)[nH]c(=O)[nH]2)N1CC2(CCC2)c2c1cccc2F,378.16233,[M-H]-,60.0,test,O=C(CCCc1ccc2[nH]c(=O)[nH]c2c1)N1CC2(CCC2)c2c(F)cccc21 +545135,O=C(CCCc1cc2c(cc1)[nH]c(=O)[nH]2)N1CC2(CCC2)c2c1cccc2F,378.16233,[M-H]-,20.0,test,O=C(CCCc1ccc2[nH]c(=O)[nH]c2c1)N1CC2(CCC2)c2c(F)cccc21 +545136,O=C(CCCc1cc2c(cc1)[nH]c(=O)[nH]2)N1CC2(CCC2)c2c1cccc2F,378.16233,[M-H]-,45.0,test,O=C(CCCc1ccc2[nH]c(=O)[nH]c2c1)N1CC2(CCC2)c2c(F)cccc21 +545137,O=C(CCCc1cc2c(cc1)[nH]c(=O)[nH]2)N1CC2(CCC2)c2c1cccc2F,424.16781,[M+FA]-,20.0,test,O=C(CCCc1ccc2[nH]c(=O)[nH]c2c1)N1CC2(CCC2)c2c(F)cccc21 +545138,O=C(CCCc1cc2c(cc1)[nH]c(=O)[nH]2)N1CC2(CCC2)c2c1cccc2F,424.16781,[M+FA]-,20.0,test,O=C(CCCc1ccc2[nH]c(=O)[nH]c2c1)N1CC2(CCC2)c2c(F)cccc21 +545139,O=C(CCCc1cc2c(cc1)[nH]c(=O)[nH]2)N1CC2(CCC2)c2c1cccc2F,424.16781,[M+FA]-,60.0,test,O=C(CCCc1ccc2[nH]c(=O)[nH]c2c1)N1CC2(CCC2)c2c(F)cccc21 +545140,O=C(CCCc1cc2c(cc1)[nH]c(=O)[nH]2)N1CC2(CCC2)c2c1cccc2F,424.16781,[M+FA]-,15.0,test,O=C(CCCc1ccc2[nH]c(=O)[nH]c2c1)N1CC2(CCC2)c2c(F)cccc21 +545141,O=C(CCCc1cc2c(cc1)[nH]c(=O)[nH]2)N1CC2(CCC2)c2c1cccc2F,424.16781,[M+FA]-,20.0,test,O=C(CCCc1ccc2[nH]c(=O)[nH]c2c1)N1CC2(CCC2)c2c(F)cccc21 +545142,O=C(NCc1c[nH]c(=O)c2ccccc12)N1CCCCC1c1ccc(F)cc1,378.16233,[M-H]-,20.0,test,O=C(NCc1c[nH]c(=O)c2ccccc12)N1CCCCC1c1ccc(F)cc1 +545143,O=C(NCc1c[nH]c(=O)c2ccccc12)N1CCCCC1c1ccc(F)cc1,378.16233,[M-H]-,20.0,test,O=C(NCc1c[nH]c(=O)c2ccccc12)N1CCCCC1c1ccc(F)cc1 +545144,O=C(NCc1c[nH]c(=O)c2ccccc12)N1CCCCC1c1ccc(F)cc1,378.16233,[M-H]-,60.0,test,O=C(NCc1c[nH]c(=O)c2ccccc12)N1CCCCC1c1ccc(F)cc1 +545145,O=C(NCc1c[nH]c(=O)c2ccccc12)N1CCCCC1c1ccc(F)cc1,378.16233,[M-H]-,30.0,test,O=C(NCc1c[nH]c(=O)c2ccccc12)N1CCCCC1c1ccc(F)cc1 +545146,O=C(NCc1c[nH]c(=O)c2ccccc12)N1CCCCC1c1ccc(F)cc1,378.16233,[M-H]-,20.0,test,O=C(NCc1c[nH]c(=O)c2ccccc12)N1CCCCC1c1ccc(F)cc1 +545147,O=C(NCc1c[nH]c(=O)c2ccccc12)N1CCCCC1c1ccc(F)cc1,424.16781,[M+FA]-,20.0,test,O=C(NCc1c[nH]c(=O)c2ccccc12)N1CCCCC1c1ccc(F)cc1 +545148,O=C(NCc1c[nH]c(=O)c2ccccc12)N1CCCCC1c1ccc(F)cc1,424.16781,[M+FA]-,20.0,test,O=C(NCc1c[nH]c(=O)c2ccccc12)N1CCCCC1c1ccc(F)cc1 +545149,O=C(NCc1c[nH]c(=O)c2ccccc12)N1CCCCC1c1ccc(F)cc1,424.16781,[M+FA]-,60.0,test,O=C(NCc1c[nH]c(=O)c2ccccc12)N1CCCCC1c1ccc(F)cc1 +545150,O=C(NCc1c[nH]c(=O)c2ccccc12)N1CCCCC1c1ccc(F)cc1,424.16781,[M+FA]-,15.0,test,O=C(NCc1c[nH]c(=O)c2ccccc12)N1CCCCC1c1ccc(F)cc1 +545151,O=C(NCc1c[nH]c(=O)c2ccccc12)N1CCCCC1c1ccc(F)cc1,424.16781,[M+FA]-,20.0,test,O=C(NCc1c[nH]c(=O)c2ccccc12)N1CCCCC1c1ccc(F)cc1 +545152,O=C(NCc1c[nH]c(=O)c2ccccc12)N1CCCCC1c1ccc(F)cc1,380.17688,[M+H]+,20.0,test,O=C(NCc1c[nH]c(=O)c2ccccc12)N1CCCCC1c1ccc(F)cc1 +545153,O=C(NCc1c[nH]c(=O)c2ccccc12)N1CCCCC1c1ccc(F)cc1,380.17688,[M+H]+,20.0,test,O=C(NCc1c[nH]c(=O)c2ccccc12)N1CCCCC1c1ccc(F)cc1 +545154,O=C(NCc1c[nH]c(=O)c2ccccc12)N1CCCCC1c1ccc(F)cc1,380.17688,[M+H]+,60.0,test,O=C(NCc1c[nH]c(=O)c2ccccc12)N1CCCCC1c1ccc(F)cc1 +545155,O=C(NCc1c[nH]c(=O)c2ccccc12)N1CCCCC1c1ccc(F)cc1,380.17688,[M+H]+,30.0,test,O=C(NCc1c[nH]c(=O)c2ccccc12)N1CCCCC1c1ccc(F)cc1 +545156,O=C(NCc1c[nH]c(=O)c2ccccc12)N1CCCCC1c1ccc(F)cc1,380.17688,[M+H]+,20.0,test,O=C(NCc1c[nH]c(=O)c2ccccc12)N1CCCCC1c1ccc(F)cc1 +545157,O=C(CCCc1cc2c(cc1)[nH]c(=O)[nH]2)N1CC2(CCC2)c2c1cccc2F,380.17688,[M+H]+,20.0,test,O=C(CCCc1ccc2[nH]c(=O)[nH]c2c1)N1CC2(CCC2)c2c(F)cccc21 +545158,O=C(CCCc1cc2c(cc1)[nH]c(=O)[nH]2)N1CC2(CCC2)c2c1cccc2F,380.17688,[M+H]+,20.0,test,O=C(CCCc1ccc2[nH]c(=O)[nH]c2c1)N1CC2(CCC2)c2c(F)cccc21 +545159,O=C(CCCc1cc2c(cc1)[nH]c(=O)[nH]2)N1CC2(CCC2)c2c1cccc2F,380.17688,[M+H]+,60.0,test,O=C(CCCc1ccc2[nH]c(=O)[nH]c2c1)N1CC2(CCC2)c2c(F)cccc21 +545160,O=C(CCCc1cc2c(cc1)[nH]c(=O)[nH]2)N1CC2(CCC2)c2c1cccc2F,380.17688,[M+H]+,30.0,test,O=C(CCCc1ccc2[nH]c(=O)[nH]c2c1)N1CC2(CCC2)c2c(F)cccc21 +545161,O=C(CCCc1cc2c(cc1)[nH]c(=O)[nH]2)N1CC2(CCC2)c2c1cccc2F,380.17688,[M+H]+,20.0,test,O=C(CCCc1ccc2[nH]c(=O)[nH]c2c1)N1CC2(CCC2)c2c(F)cccc21 +545162,O=C(CCCN1CC=C(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1,380.17688,[M+H]+,20.0,test,O=C(CCCN1CC=C(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1 +545163,O=C(CCCN1CC=C(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1,380.17688,[M+H]+,20.0,test,O=C(CCCN1CC=C(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1 +545164,O=C(CCCN1CC=C(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1,380.17688,[M+H]+,60.0,test,O=C(CCCN1CC=C(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1 +545165,O=C(CCCN1CC=C(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1,380.17688,[M+H]+,30.0,test,O=C(CCCN1CC=C(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1 +545166,O=C(CCCN1CC=C(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1,380.17688,[M+H]+,20.0,test,O=C(CCCN1CC=C(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1 +545167,O=C(CCCN1CC=C(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1,380.17688,[M+H]+,60.0,test,O=C(CCCN1CC=C(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1 +545168,O=C(CCCN1CC=C(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1,380.17688,[M+H]+,30.0,test,O=C(CCCN1CC=C(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1 +545169,O=C(CCCN1CC=C(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1,380.17688,[M+H]+,20.0,test,O=C(CCCN1CC=C(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1 +545170,O=C(CCCN1CC=C(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1,378.16233,[M-H]-,20.0,test,O=C(CCCN1CC=C(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1 +545171,O=C(CCCN1CC=C(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1,378.16233,[M-H]-,20.0,test,O=C(CCCN1CC=C(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1 +545172,O=C(CCCN1CC=C(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1,378.16233,[M-H]-,60.0,test,O=C(CCCN1CC=C(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1 +545173,O=C(CCCN1CC=C(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1,378.16233,[M-H]-,45.0,test,O=C(CCCN1CC=C(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1 +545174,O=C(CCCN1CC=C(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1,380.17688,[M+H]+,20.0,test,O=C(CCCN1CC=C(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1 +545175,O=C(CCCN1CC=C(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1,380.17688,[M+H]+,20.0,test,O=C(CCCN1CC=C(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1 +545176,O=C(CCCN1CC=C(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1,380.17688,[M+H]+,60.0,test,O=C(CCCN1CC=C(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1 +545177,O=C(CCCN1CC=C(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1,380.17688,[M+H]+,30.0,test,O=C(CCCN1CC=C(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1 +545178,O=C(CCCN1CC=C(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1,380.17688,[M+H]+,20.0,test,O=C(CCCN1CC=C(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1 +545179,O=C(CCCN1CC=C(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1,380.17688,[M+H]+,60.0,test,O=C(CCCN1CC=C(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1 +545180,O=C(CCCN1CC=C(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1,380.17688,[M+H]+,30.0,test,O=C(CCCN1CC=C(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1 +545181,O=C(CCCN1CC=C(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1,380.17688,[M+H]+,20.0,test,O=C(CCCN1CC=C(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1 +545182,COCCn1cc(C(=O)NCCc2c[nH]c3c2cc(F)cc3)c2ccccc21,378.16233,[M-H]-,20.0,test,COCCn1cc(C(=O)NCCc2c[nH]c3ccc(F)cc23)c2ccccc21 +545183,COCCn1cc(C(=O)NCCc2c[nH]c3c2cc(F)cc3)c2ccccc21,378.16233,[M-H]-,20.0,test,COCCn1cc(C(=O)NCCc2c[nH]c3ccc(F)cc23)c2ccccc21 +545184,COCCn1cc(C(=O)NCCc2c[nH]c3c2cc(F)cc3)c2ccccc21,378.16233,[M-H]-,60.0,test,COCCn1cc(C(=O)NCCc2c[nH]c3ccc(F)cc23)c2ccccc21 +545185,COCCn1cc(C(=O)NCCc2c[nH]c3c2cc(F)cc3)c2ccccc21,378.16233,[M-H]-,20.0,test,COCCn1cc(C(=O)NCCc2c[nH]c3ccc(F)cc23)c2ccccc21 +545186,COCCn1cc(C(=O)NCCc2c[nH]c3c2cc(F)cc3)c2ccccc21,378.16233,[M-H]-,45.0,test,COCCn1cc(C(=O)NCCc2c[nH]c3ccc(F)cc23)c2ccccc21 +545187,COCCn1cc(C(=O)NCCc2c[nH]c3c2cc(F)cc3)c2ccccc21,424.16781,[M+FA]-,20.0,test,COCCn1cc(C(=O)NCCc2c[nH]c3ccc(F)cc23)c2ccccc21 +545188,COCCn1cc(C(=O)NCCc2c[nH]c3c2cc(F)cc3)c2ccccc21,424.16781,[M+FA]-,20.0,test,COCCn1cc(C(=O)NCCc2c[nH]c3ccc(F)cc23)c2ccccc21 +545189,COCCn1cc(C(=O)NCCc2c[nH]c3c2cc(F)cc3)c2ccccc21,424.16781,[M+FA]-,60.0,test,COCCn1cc(C(=O)NCCc2c[nH]c3ccc(F)cc23)c2ccccc21 +545190,COCCn1cc(C(=O)NCCc2c[nH]c3c2cc(F)cc3)c2ccccc21,424.16781,[M+FA]-,15.0,test,COCCn1cc(C(=O)NCCc2c[nH]c3ccc(F)cc23)c2ccccc21 +545191,COCCn1cc(C(=O)NCCc2c[nH]c3c2cc(F)cc3)c2ccccc21,424.16781,[M+FA]-,20.0,test,COCCn1cc(C(=O)NCCc2c[nH]c3ccc(F)cc23)c2ccccc21 +545192,COCCn1cc(C(=O)NCCc2c[nH]c3c2cc(F)cc3)c2ccccc21,380.17688,[M+H]+,20.0,test,COCCn1cc(C(=O)NCCc2c[nH]c3ccc(F)cc23)c2ccccc21 +545193,COCCn1cc(C(=O)NCCc2c[nH]c3c2cc(F)cc3)c2ccccc21,380.17688,[M+H]+,20.0,test,COCCn1cc(C(=O)NCCc2c[nH]c3ccc(F)cc23)c2ccccc21 +545194,COCCn1cc(C(=O)NCCc2c[nH]c3c2cc(F)cc3)c2ccccc21,380.17688,[M+H]+,60.0,test,COCCn1cc(C(=O)NCCc2c[nH]c3ccc(F)cc23)c2ccccc21 +545195,COCCn1cc(C(=O)NCCc2c[nH]c3c2cc(F)cc3)c2ccccc21,380.17688,[M+H]+,15.0,test,COCCn1cc(C(=O)NCCc2c[nH]c3ccc(F)cc23)c2ccccc21 +545196,COCCn1cc(C(=O)NCCc2c[nH]c3c2cc(F)cc3)c2ccccc21,380.17688,[M+H]+,20.0,test,COCCn1cc(C(=O)NCCc2c[nH]c3ccc(F)cc23)c2ccccc21 +545197,Cc1ccc(S(=O)(=O)N(CC(O)COc2ccccc2)c2ccc(F)cc2)cc1,460.12356,[M+FA]-,15.0,test,Cc1ccc(S(=O)(=O)N(CC(O)COc2ccccc2)c2ccc(F)cc2)cc1 +545198,Cc1ccc(S(=O)(=O)N(CC(O)COc2ccccc2)c2ccc(F)cc2)cc1,460.12356,[M+FA]-,20.0,test,Cc1ccc(S(=O)(=O)N(CC(O)COc2ccccc2)c2ccc(F)cc2)cc1 +545199,Cc1ccc(S(=O)(=O)N(CC(O)COc2ccccc2)c2ccc(F)cc2)cc1,460.12356,[M+FA]-,60.0,test,Cc1ccc(S(=O)(=O)N(CC(O)COc2ccccc2)c2ccc(F)cc2)cc1 +545200,Cc1ccc(S(=O)(=O)N(CC(O)COc2ccccc2)c2ccc(F)cc2)cc1,416.13263,[M+H]+,20.0,test,Cc1ccc(S(=O)(=O)N(CC(O)COc2ccccc2)c2ccc(F)cc2)cc1 +545201,Cc1ccc(S(=O)(=O)N(CC(O)COc2ccccc2)c2ccc(F)cc2)cc1,416.13263,[M+H]+,20.0,test,Cc1ccc(S(=O)(=O)N(CC(O)COc2ccccc2)c2ccc(F)cc2)cc1 +545202,Cc1ccc(S(=O)(=O)N(CC(O)COc2ccccc2)c2ccc(F)cc2)cc1,416.13263,[M+H]+,60.0,test,Cc1ccc(S(=O)(=O)N(CC(O)COc2ccccc2)c2ccc(F)cc2)cc1 +545203,Cc1ccc(S(=O)(=O)N(CC(O)COc2ccccc2)c2ccc(F)cc2)cc1,416.13263,[M+H]+,15.0,test,Cc1ccc(S(=O)(=O)N(CC(O)COc2ccccc2)c2ccc(F)cc2)cc1 +545204,Cc1ccc(S(=O)(=O)N(CC(O)COc2ccccc2)c2ccc(F)cc2)cc1,416.13263,[M+H]+,20.0,test,Cc1ccc(S(=O)(=O)N(CC(O)COc2ccccc2)c2ccc(F)cc2)cc1 +545205,NS(=O)(=O)c1ccc(CCNC(=O)C(Sc2ccccc2)c2ccccc2)cc1,425.09991,[M-H]-,20.0,test,NS(=O)(=O)c1ccc(CCNC(=O)C(Sc2ccccc2)c2ccccc2)cc1 +545206,NS(=O)(=O)c1ccc(CCNC(=O)C(Sc2ccccc2)c2ccccc2)cc1,425.09991,[M-H]-,20.0,test,NS(=O)(=O)c1ccc(CCNC(=O)C(Sc2ccccc2)c2ccccc2)cc1 +545207,NS(=O)(=O)c1ccc(CCNC(=O)C(Sc2ccccc2)c2ccccc2)cc1,425.09991,[M-H]-,60.0,test,NS(=O)(=O)c1ccc(CCNC(=O)C(Sc2ccccc2)c2ccccc2)cc1 +545208,NS(=O)(=O)c1ccc(CCNC(=O)C(Sc2ccccc2)c2ccccc2)cc1,425.09991,[M-H]-,30.0,test,NS(=O)(=O)c1ccc(CCNC(=O)C(Sc2ccccc2)c2ccccc2)cc1 +545209,NS(=O)(=O)c1ccc(CCNC(=O)C(Sc2ccccc2)c2ccccc2)cc1,425.09991,[M-H]-,20.0,test,NS(=O)(=O)c1ccc(CCNC(=O)C(Sc2ccccc2)c2ccccc2)cc1 +545210,NS(=O)(=O)c1ccc(CCNC(=O)C(Sc2ccccc2)c2ccccc2)cc1,425.09991,[M-H]-,60.0,test,NS(=O)(=O)c1ccc(CCNC(=O)C(Sc2ccccc2)c2ccccc2)cc1 +545211,NS(=O)(=O)c1ccc(CCNC(=O)C(Sc2ccccc2)c2ccccc2)cc1,425.09991,[M-H]-,30.0,test,NS(=O)(=O)c1ccc(CCNC(=O)C(Sc2ccccc2)c2ccccc2)cc1 +545212,NS(=O)(=O)c1ccc(CCNC(=O)C(Sc2ccccc2)c2ccccc2)cc1,425.09991,[M-H]-,20.0,test,NS(=O)(=O)c1ccc(CCNC(=O)C(Sc2ccccc2)c2ccccc2)cc1 +545213,NS(=O)(=O)c1ccc(CCNC(=O)C(Sc2ccccc2)c2ccccc2)cc1,471.10539,[M+FA]-,20.0,test,NS(=O)(=O)c1ccc(CCNC(=O)C(Sc2ccccc2)c2ccccc2)cc1 +545214,NS(=O)(=O)c1ccc(CCNC(=O)C(Sc2ccccc2)c2ccccc2)cc1,471.10539,[M+FA]-,20.0,test,NS(=O)(=O)c1ccc(CCNC(=O)C(Sc2ccccc2)c2ccccc2)cc1 +545215,NS(=O)(=O)c1ccc(CCNC(=O)C(Sc2ccccc2)c2ccccc2)cc1,471.10539,[M+FA]-,60.0,test,NS(=O)(=O)c1ccc(CCNC(=O)C(Sc2ccccc2)c2ccccc2)cc1 +545216,NS(=O)(=O)c1ccc(CCNC(=O)C(Sc2ccccc2)c2ccccc2)cc1,471.10539,[M+FA]-,15.0,test,NS(=O)(=O)c1ccc(CCNC(=O)C(Sc2ccccc2)c2ccccc2)cc1 +545217,NS(=O)(=O)c1ccc(CCNC(=O)C(Sc2ccccc2)c2ccccc2)cc1,471.10539,[M+FA]-,20.0,test,NS(=O)(=O)c1ccc(CCNC(=O)C(Sc2ccccc2)c2ccccc2)cc1 +545218,NS(=O)(=O)c1ccc(CCNC(=O)C(Sc2ccccc2)c2ccccc2)cc1,427.11446,[M+H]+,20.0,test,NS(=O)(=O)c1ccc(CCNC(=O)C(Sc2ccccc2)c2ccccc2)cc1 +545219,NS(=O)(=O)c1ccc(CCNC(=O)C(Sc2ccccc2)c2ccccc2)cc1,427.11446,[M+H]+,20.0,test,NS(=O)(=O)c1ccc(CCNC(=O)C(Sc2ccccc2)c2ccccc2)cc1 +545220,NS(=O)(=O)c1ccc(CCNC(=O)C(Sc2ccccc2)c2ccccc2)cc1,427.11446,[M+H]+,60.0,test,NS(=O)(=O)c1ccc(CCNC(=O)C(Sc2ccccc2)c2ccccc2)cc1 +545221,NS(=O)(=O)c1ccc(CCNC(=O)C(Sc2ccccc2)c2ccccc2)cc1,427.11446,[M+H]+,30.0,test,NS(=O)(=O)c1ccc(CCNC(=O)C(Sc2ccccc2)c2ccccc2)cc1 +545222,NS(=O)(=O)c1ccc(CCNC(=O)C(Sc2ccccc2)c2ccccc2)cc1,427.11446,[M+H]+,20.0,test,NS(=O)(=O)c1ccc(CCNC(=O)C(Sc2ccccc2)c2ccccc2)cc1 +545223,COc1c2oc(-c3cc(O)c(O)cc3)c(O)c(=O)c2c(O)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,493.09877,[M-H]-,20.0,test,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c2c(=O)c(O)c(-c3ccc(O)c(O)c3)oc12 +545224,COc1c2oc(-c3cc(O)c(O)cc3)c(O)c(=O)c2c(O)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,493.09877,[M-H]-,20.0,test,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c2c(=O)c(O)c(-c3ccc(O)c(O)c3)oc12 +545225,COc1c2oc(-c3cc(O)c(O)cc3)c(O)c(=O)c2c(O)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,493.09877,[M-H]-,60.0,test,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c2c(=O)c(O)c(-c3ccc(O)c(O)c3)oc12 +545226,COc1c2oc(-c3cc(O)c(O)cc3)c(O)c(=O)c2c(O)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,493.09877,[M-H]-,30.0,test,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c2c(=O)c(O)c(-c3ccc(O)c(O)c3)oc12 +545227,COc1c2oc(-c3cc(O)c(O)cc3)c(O)c(=O)c2c(O)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,493.09877,[M-H]-,20.0,test,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c2c(=O)c(O)c(-c3ccc(O)c(O)c3)oc12 +545228,COc1c2oc(-c3cc(O)c(O)cc3)c(O)c(=O)c2c(O)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,495.11332,[M+H]+,20.0,test,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c2c(=O)c(O)c(-c3ccc(O)c(O)c3)oc12 +545229,COc1c2oc(-c3cc(O)c(O)cc3)c(O)c(=O)c2c(O)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,495.11332,[M+H]+,20.0,test,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c2c(=O)c(O)c(-c3ccc(O)c(O)c3)oc12 +545230,COc1c2oc(-c3cc(O)c(O)cc3)c(O)c(=O)c2c(O)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,495.11332,[M+H]+,60.0,test,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c2c(=O)c(O)c(-c3ccc(O)c(O)c3)oc12 +545231,COc1c2oc(-c3cc(O)c(O)cc3)c(O)c(=O)c2c(O)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,495.11332,[M+H]+,20.0,test,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c2c(=O)c(O)c(-c3ccc(O)c(O)c3)oc12 +545232,COc1c2oc(-c3cc(O)c(O)cc3)c(O)c(=O)c2c(O)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,495.11332,[M+H]+,45.0,test,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c2c(=O)c(O)c(-c3ccc(O)c(O)c3)oc12 +545233,O=C(COc1cccc2c1CCN(Cc1ccc(Br)cc1)C2=O)N1CCCC1,443.09648,[M+H]+,20.0,test,O=C(COc1cccc2c1CCN(Cc1ccc(Br)cc1)C2=O)N1CCCC1 +545234,O=C(COc1cccc2c1CCN(Cc1ccc(Br)cc1)C2=O)N1CCCC1,443.09648,[M+H]+,20.0,test,O=C(COc1cccc2c1CCN(Cc1ccc(Br)cc1)C2=O)N1CCCC1 +545235,O=C(COc1cccc2c1CCN(Cc1ccc(Br)cc1)C2=O)N1CCCC1,443.09648,[M+H]+,60.0,test,O=C(COc1cccc2c1CCN(Cc1ccc(Br)cc1)C2=O)N1CCCC1 +545236,O=C(COc1cccc2c1CCN(Cc1ccc(Br)cc1)C2=O)N1CCCC1,443.09648,[M+H]+,20.0,test,O=C(COc1cccc2c1CCN(Cc1ccc(Br)cc1)C2=O)N1CCCC1 +545237,O=C(COc1cccc2c1CCN(Cc1ccc(Br)cc1)C2=O)N1CCCC1,443.09648,[M+H]+,45.0,test,O=C(COc1cccc2c1CCN(Cc1ccc(Br)cc1)C2=O)N1CCCC1 +545238,CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCO)S(C)(=O)=O)c(C3CC3)cc12,491.12937,[M+FA]-,20.0,test,CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCO)S(C)(=O)=O)c(C3CC3)cc12 +545239,CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCO)S(C)(=O)=O)c(C3CC3)cc12,491.12937,[M+FA]-,20.0,test,CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCO)S(C)(=O)=O)c(C3CC3)cc12 +545240,CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCO)S(C)(=O)=O)c(C3CC3)cc12,491.12937,[M+FA]-,60.0,test,CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCO)S(C)(=O)=O)c(C3CC3)cc12 +545241,CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCO)S(C)(=O)=O)c(C3CC3)cc12,491.12937,[M+FA]-,15.0,test,CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCO)S(C)(=O)=O)c(C3CC3)cc12 +545242,CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCO)S(C)(=O)=O)c(C3CC3)cc12,491.12937,[M+FA]-,20.0,test,CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCO)S(C)(=O)=O)c(C3CC3)cc12 +545243,CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCO)S(C)(=O)=O)c(C3CC3)cc12,491.12937,[M+FA]-,60.0,test,CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCO)S(C)(=O)=O)c(C3CC3)cc12 +545244,CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCO)S(C)(=O)=O)c(C3CC3)cc12,491.12937,[M+FA]-,15.0,test,CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCO)S(C)(=O)=O)c(C3CC3)cc12 +545245,CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCO)S(C)(=O)=O)c(C3CC3)cc12,491.12937,[M+FA]-,20.0,test,CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCO)S(C)(=O)=O)c(C3CC3)cc12 +545246,CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCO)S(C)(=O)=O)c(C3CC3)cc12,447.13845,[M+H]+,20.0,test,CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCO)S(C)(=O)=O)c(C3CC3)cc12 +545247,CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCO)S(C)(=O)=O)c(C3CC3)cc12,447.13845,[M+H]+,20.0,test,CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCO)S(C)(=O)=O)c(C3CC3)cc12 +545248,CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCO)S(C)(=O)=O)c(C3CC3)cc12,447.13845,[M+H]+,60.0,test,CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCO)S(C)(=O)=O)c(C3CC3)cc12 +545249,CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCO)S(C)(=O)=O)c(C3CC3)cc12,447.13845,[M+H]+,30.0,test,CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCO)S(C)(=O)=O)c(C3CC3)cc12 +545250,CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCO)S(C)(=O)=O)c(C3CC3)cc12,447.13845,[M+H]+,20.0,test,CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCO)S(C)(=O)=O)c(C3CC3)cc12 +545251,Cc1cc(N2CCC(Cn3cnc4cc(F)ccc4c3=O)CC2)n2nc(C)cc2n1,451.18994,[M+FA]-,60.0,test,Cc1cc(N2CCC(Cn3cnc4cc(F)ccc4c3=O)CC2)n2nc(C)cc2n1 +545252,Cc1cc(N2CCC(Cn3cnc4cc(F)ccc4c3=O)CC2)n2nc(C)cc2n1,451.18994,[M+FA]-,15.0,test,Cc1cc(N2CCC(Cn3cnc4cc(F)ccc4c3=O)CC2)n2nc(C)cc2n1 +545253,Cc1cc(N2CCC(Cn3cnc4cc(F)ccc4c3=O)CC2)n2nc(C)cc2n1,451.18994,[M+FA]-,20.0,test,Cc1cc(N2CCC(Cn3cnc4cc(F)ccc4c3=O)CC2)n2nc(C)cc2n1 +545254,Cc1cc(N2CCC(Cn3cnc4cc(F)ccc4c3=O)CC2)n2nc(C)cc2n1,407.19901,[M+H]+,20.0,test,Cc1cc(N2CCC(Cn3cnc4cc(F)ccc4c3=O)CC2)n2nc(C)cc2n1 +545255,Cc1cc(N2CCC(Cn3cnc4cc(F)ccc4c3=O)CC2)n2nc(C)cc2n1,407.19901,[M+H]+,20.0,test,Cc1cc(N2CCC(Cn3cnc4cc(F)ccc4c3=O)CC2)n2nc(C)cc2n1 +545256,Cc1cc(N2CCC(Cn3cnc4cc(F)ccc4c3=O)CC2)n2nc(C)cc2n1,407.19901,[M+H]+,45.0,test,Cc1cc(N2CCC(Cn3cnc4cc(F)ccc4c3=O)CC2)n2nc(C)cc2n1 +545257,Cc1cc(N2CCC(Cn3cnc4cc(F)ccc4c3=O)CC2)n2nc(C)cc2n1,407.19901,[M+H]+,60.0,test,Cc1cc(N2CCC(Cn3cnc4cc(F)ccc4c3=O)CC2)n2nc(C)cc2n1 +545258,Cc1cc(N2CCC(Cn3cnc4cc(F)ccc4c3=O)CC2)n2nc(C)cc2n1,407.19901,[M+H]+,20.0,test,Cc1cc(N2CCC(Cn3cnc4cc(F)ccc4c3=O)CC2)n2nc(C)cc2n1 +545259,Cc1cc(N2CCC(Cn3cnc4cc(F)ccc4c3=O)CC2)n2nc(C)cc2n1,407.19901,[M+H]+,20.0,test,Cc1cc(N2CCC(Cn3cnc4cc(F)ccc4c3=O)CC2)n2nc(C)cc2n1 +545260,Cc1cc(N2CCC(Cn3cnc4cc(F)ccc4c3=O)CC2)n2nc(C)cc2n1,407.19901,[M+H]+,60.0,test,Cc1cc(N2CCC(Cn3cnc4cc(F)ccc4c3=O)CC2)n2nc(C)cc2n1 +545261,C[C@H](CSC(=O)c1ccccc1)C(=O)N1C[C@@H](Sc2ccccc2)C[C@H]1C(=O)O,428.09957,[M-H]-,20.0,test,C[C@H](CSC(=O)c1ccccc1)C(=O)N1C[C@@H](Sc2ccccc2)C[C@H]1C(=O)O +545262,C[C@H](CSC(=O)c1ccccc1)C(=O)N1C[C@@H](Sc2ccccc2)C[C@H]1C(=O)O,428.09957,[M-H]-,20.0,test,C[C@H](CSC(=O)c1ccccc1)C(=O)N1C[C@@H](Sc2ccccc2)C[C@H]1C(=O)O +545263,C[C@H](CSC(=O)c1ccccc1)C(=O)N1C[C@@H](Sc2ccccc2)C[C@H]1C(=O)O,428.09957,[M-H]-,60.0,test,C[C@H](CSC(=O)c1ccccc1)C(=O)N1C[C@@H](Sc2ccccc2)C[C@H]1C(=O)O +545264,C[C@H](CSC(=O)c1ccccc1)C(=O)N1C[C@@H](Sc2ccccc2)C[C@H]1C(=O)O,428.09957,[M-H]-,15.0,test,C[C@H](CSC(=O)c1ccccc1)C(=O)N1C[C@@H](Sc2ccccc2)C[C@H]1C(=O)O +545265,C[C@H](CSC(=O)c1ccccc1)C(=O)N1C[C@@H](Sc2ccccc2)C[C@H]1C(=O)O,428.09957,[M-H]-,20.0,test,C[C@H](CSC(=O)c1ccccc1)C(=O)N1C[C@@H](Sc2ccccc2)C[C@H]1C(=O)O +545266,C[C@H](CSC(=O)c1ccccc1)C(=O)N1C[C@@H](Sc2ccccc2)C[C@H]1C(=O)O,430.11413,[M+H]+,20.0,test,C[C@H](CSC(=O)c1ccccc1)C(=O)N1C[C@@H](Sc2ccccc2)C[C@H]1C(=O)O +545267,C[C@H](CSC(=O)c1ccccc1)C(=O)N1C[C@@H](Sc2ccccc2)C[C@H]1C(=O)O,430.11413,[M+H]+,20.0,test,C[C@H](CSC(=O)c1ccccc1)C(=O)N1C[C@@H](Sc2ccccc2)C[C@H]1C(=O)O +545268,C[C@H](CSC(=O)c1ccccc1)C(=O)N1C[C@@H](Sc2ccccc2)C[C@H]1C(=O)O,430.11413,[M+H]+,60.0,test,C[C@H](CSC(=O)c1ccccc1)C(=O)N1C[C@@H](Sc2ccccc2)C[C@H]1C(=O)O +545269,C[C@H](CSC(=O)c1ccccc1)C(=O)N1C[C@@H](Sc2ccccc2)C[C@H]1C(=O)O,430.11413,[M+H]+,15.0,test,C[C@H](CSC(=O)c1ccccc1)C(=O)N1C[C@@H](Sc2ccccc2)C[C@H]1C(=O)O +545270,C[C@H](CSC(=O)c1ccccc1)C(=O)N1C[C@@H](Sc2ccccc2)C[C@H]1C(=O)O,430.11413,[M+H]+,20.0,test,C[C@H](CSC(=O)c1ccccc1)C(=O)N1C[C@@H](Sc2ccccc2)C[C@H]1C(=O)O +545271,C[C@H](CSC(=O)c1ccccc1)C(=O)N1C[C@@H](Sc2ccccc2)C[C@H]1C(=O)O,428.09957,[M-H]-,20.0,test,C[C@H](CSC(=O)c1ccccc1)C(=O)N1C[C@@H](Sc2ccccc2)C[C@H]1C(=O)O +545272,C[C@H](CSC(=O)c1ccccc1)C(=O)N1C[C@@H](Sc2ccccc2)C[C@H]1C(=O)O,428.09957,[M-H]-,20.0,test,C[C@H](CSC(=O)c1ccccc1)C(=O)N1C[C@@H](Sc2ccccc2)C[C@H]1C(=O)O +545273,C[C@H](CSC(=O)c1ccccc1)C(=O)N1C[C@@H](Sc2ccccc2)C[C@H]1C(=O)O,428.09957,[M-H]-,60.0,test,C[C@H](CSC(=O)c1ccccc1)C(=O)N1C[C@@H](Sc2ccccc2)C[C@H]1C(=O)O +545274,C[C@H](CSC(=O)c1ccccc1)C(=O)N1C[C@@H](Sc2ccccc2)C[C@H]1C(=O)O,428.09957,[M-H]-,15.0,test,C[C@H](CSC(=O)c1ccccc1)C(=O)N1C[C@@H](Sc2ccccc2)C[C@H]1C(=O)O +545275,C[C@H](CSC(=O)c1ccccc1)C(=O)N1C[C@@H](Sc2ccccc2)C[C@H]1C(=O)O,428.09957,[M-H]-,20.0,test,C[C@H](CSC(=O)c1ccccc1)C(=O)N1C[C@@H](Sc2ccccc2)C[C@H]1C(=O)O +545276,C[C@H](CSC(=O)c1ccccc1)C(=O)N1C[C@@H](Sc2ccccc2)C[C@H]1C(=O)O,428.09957,[M-H]-,60.0,test,C[C@H](CSC(=O)c1ccccc1)C(=O)N1C[C@@H](Sc2ccccc2)C[C@H]1C(=O)O +545277,C[C@H](CSC(=O)c1ccccc1)C(=O)N1C[C@@H](Sc2ccccc2)C[C@H]1C(=O)O,428.09957,[M-H]-,15.0,test,C[C@H](CSC(=O)c1ccccc1)C(=O)N1C[C@@H](Sc2ccccc2)C[C@H]1C(=O)O +545278,C[C@H](CSC(=O)c1ccccc1)C(=O)N1C[C@@H](Sc2ccccc2)C[C@H]1C(=O)O,428.09957,[M-H]-,20.0,test,C[C@H](CSC(=O)c1ccccc1)C(=O)N1C[C@@H](Sc2ccccc2)C[C@H]1C(=O)O +545279,C[C@H](CSC(=O)c1ccccc1)C(=O)N1C[C@@H](Sc2ccccc2)C[C@H]1C(=O)O,430.11413,[M+H]+,20.0,test,C[C@H](CSC(=O)c1ccccc1)C(=O)N1C[C@@H](Sc2ccccc2)C[C@H]1C(=O)O +545280,C[C@H](CSC(=O)c1ccccc1)C(=O)N1C[C@@H](Sc2ccccc2)C[C@H]1C(=O)O,430.11413,[M+H]+,20.0,test,C[C@H](CSC(=O)c1ccccc1)C(=O)N1C[C@@H](Sc2ccccc2)C[C@H]1C(=O)O +545281,C[C@H](CSC(=O)c1ccccc1)C(=O)N1C[C@@H](Sc2ccccc2)C[C@H]1C(=O)O,430.11413,[M+H]+,60.0,test,C[C@H](CSC(=O)c1ccccc1)C(=O)N1C[C@@H](Sc2ccccc2)C[C@H]1C(=O)O +545282,C[C@H](CSC(=O)c1ccccc1)C(=O)N1C[C@@H](Sc2ccccc2)C[C@H]1C(=O)O,430.11413,[M+H]+,15.0,test,C[C@H](CSC(=O)c1ccccc1)C(=O)N1C[C@@H](Sc2ccccc2)C[C@H]1C(=O)O +545283,C[C@H](CSC(=O)c1ccccc1)C(=O)N1C[C@@H](Sc2ccccc2)C[C@H]1C(=O)O,430.11413,[M+H]+,20.0,test,C[C@H](CSC(=O)c1ccccc1)C(=O)N1C[C@@H](Sc2ccccc2)C[C@H]1C(=O)O +545284,C[C@H](CSC(=O)c1ccccc1)C(=O)N1C[C@@H](Sc2ccccc2)C[C@H]1C(=O)O,430.11413,[M+H]+,60.0,test,C[C@H](CSC(=O)c1ccccc1)C(=O)N1C[C@@H](Sc2ccccc2)C[C@H]1C(=O)O +545285,C[C@H](CSC(=O)c1ccccc1)C(=O)N1C[C@@H](Sc2ccccc2)C[C@H]1C(=O)O,430.11413,[M+H]+,15.0,test,C[C@H](CSC(=O)c1ccccc1)C(=O)N1C[C@@H](Sc2ccccc2)C[C@H]1C(=O)O +545286,C[C@H](CSC(=O)c1ccccc1)C(=O)N1C[C@@H](Sc2ccccc2)C[C@H]1C(=O)O,430.11413,[M+H]+,20.0,test,C[C@H](CSC(=O)c1ccccc1)C(=O)N1C[C@@H](Sc2ccccc2)C[C@H]1C(=O)O +545287,CN1Cc2c(ccc(Cl)c2)-n2c(nnc2C2CCC(Oc3ccccn3)CC2)C1,410.17421,[M+H]+,20.0,test,CN1Cc2cc(Cl)ccc2-n2c(nnc2C2CCC(Oc3ccccn3)CC2)C1 +545288,CN1Cc2c(ccc(Cl)c2)-n2c(nnc2C2CCC(Oc3ccccn3)CC2)C1,410.17421,[M+H]+,20.0,test,CN1Cc2cc(Cl)ccc2-n2c(nnc2C2CCC(Oc3ccccn3)CC2)C1 +545289,CN1Cc2c(ccc(Cl)c2)-n2c(nnc2C2CCC(Oc3ccccn3)CC2)C1,410.17421,[M+H]+,60.0,test,CN1Cc2cc(Cl)ccc2-n2c(nnc2C2CCC(Oc3ccccn3)CC2)C1 +545290,CN1Cc2c(ccc(Cl)c2)-n2c(nnc2C2CCC(Oc3ccccn3)CC2)C1,410.17421,[M+H]+,15.0,test,CN1Cc2cc(Cl)ccc2-n2c(nnc2C2CCC(Oc3ccccn3)CC2)C1 +545291,CN1Cc2c(ccc(Cl)c2)-n2c(nnc2C2CCC(Oc3ccccn3)CC2)C1,410.17421,[M+H]+,20.0,test,CN1Cc2cc(Cl)ccc2-n2c(nnc2C2CCC(Oc3ccccn3)CC2)C1 +545292,Clc1ccccc1CN1CCCN(c2c(-c3nc(C4CC4)no3)cccn2)CC1,410.17421,[M+H]+,20.0,test,Clc1ccccc1CN1CCCN(c2ncccc2-c2nc(C3CC3)no2)CC1 +545293,Clc1ccccc1CN1CCCN(c2c(-c3nc(C4CC4)no3)cccn2)CC1,410.17421,[M+H]+,20.0,test,Clc1ccccc1CN1CCCN(c2ncccc2-c2nc(C3CC3)no2)CC1 +545294,Clc1ccccc1CN1CCCN(c2c(-c3nc(C4CC4)no3)cccn2)CC1,410.17421,[M+H]+,60.0,test,Clc1ccccc1CN1CCCN(c2ncccc2-c2nc(C3CC3)no2)CC1 +545295,Clc1ccccc1CN1CCCN(c2c(-c3nc(C4CC4)no3)cccn2)CC1,410.17421,[M+H]+,20.0,test,Clc1ccccc1CN1CCCN(c2ncccc2-c2nc(C3CC3)no2)CC1 +545296,Clc1ccccc1CN1CCCN(c2c(-c3nc(C4CC4)no3)cccn2)CC1,410.17421,[M+H]+,45.0,test,Clc1ccccc1CN1CCCN(c2ncccc2-c2nc(C3CC3)no2)CC1 +545297,Clc1ccccc1CN1CCCN(c2c(-c3nc(C4CC4)no3)cccn2)CC1,410.17421,[M+H]+,60.0,test,Clc1ccccc1CN1CCCN(c2ncccc2-c2nc(C3CC3)no2)CC1 +545298,Clc1ccccc1CN1CCCN(c2c(-c3nc(C4CC4)no3)cccn2)CC1,410.17421,[M+H]+,20.0,test,Clc1ccccc1CN1CCCN(c2ncccc2-c2nc(C3CC3)no2)CC1 +545299,Clc1ccccc1CN1CCCN(c2c(-c3nc(C4CC4)no3)cccn2)CC1,410.17421,[M+H]+,45.0,test,Clc1ccccc1CN1CCCN(c2ncccc2-c2nc(C3CC3)no2)CC1 +545300,Cc1cc(-c2cc3c(cc2)nc(C2CCOCC2)n3CCOC(F)(F)F)cn(C)c1=O,470.14638,[M+Cl]-,20.0,test,Cc1cc(-c2ccc3nc(C4CCOCC4)n(CCOC(F)(F)F)c3c2)cn(C)c1=O +545301,Cc1cc(-c2cc3c(cc2)nc(C2CCOCC2)n3CCOC(F)(F)F)cn(C)c1=O,470.14638,[M+Cl]-,15.0,test,Cc1cc(-c2ccc3nc(C4CCOCC4)n(CCOC(F)(F)F)c3c2)cn(C)c1=O +545302,Cc1cc(-c2cc3c(cc2)nc(C2CCOCC2)n3CCOC(F)(F)F)cn(C)c1=O,480.17518,[M+FA]-,20.0,test,Cc1cc(-c2ccc3nc(C4CCOCC4)n(CCOC(F)(F)F)c3c2)cn(C)c1=O +545303,Cc1cc(-c2cc3c(cc2)nc(C2CCOCC2)n3CCOC(F)(F)F)cn(C)c1=O,480.17518,[M+FA]-,60.0,test,Cc1cc(-c2ccc3nc(C4CCOCC4)n(CCOC(F)(F)F)c3c2)cn(C)c1=O +545304,Cc1cc(-c2cc3c(cc2)nc(C2CCOCC2)n3CCOC(F)(F)F)cn(C)c1=O,480.17518,[M+FA]-,15.0,test,Cc1cc(-c2ccc3nc(C4CCOCC4)n(CCOC(F)(F)F)c3c2)cn(C)c1=O +545305,Cc1cc(-c2cc3c(cc2)nc(C2CCOCC2)n3CCOC(F)(F)F)cn(C)c1=O,480.17518,[M+FA]-,20.0,test,Cc1cc(-c2ccc3nc(C4CCOCC4)n(CCOC(F)(F)F)c3c2)cn(C)c1=O +545306,Cc1cc(-c2cc3c(cc2)nc(C2CCOCC2)n3CCOC(F)(F)F)cn(C)c1=O,480.17518,[M+FA]-,60.0,test,Cc1cc(-c2ccc3nc(C4CCOCC4)n(CCOC(F)(F)F)c3c2)cn(C)c1=O +545307,Cc1cc(-c2cc3c(cc2)nc(C2CCOCC2)n3CCOC(F)(F)F)cn(C)c1=O,480.17518,[M+FA]-,15.0,test,Cc1cc(-c2ccc3nc(C4CCOCC4)n(CCOC(F)(F)F)c3c2)cn(C)c1=O +545308,Cc1cc(-c2cc3c(cc2)nc(C2CCOCC2)n3CCOC(F)(F)F)cn(C)c1=O,480.17518,[M+FA]-,20.0,test,Cc1cc(-c2ccc3nc(C4CCOCC4)n(CCOC(F)(F)F)c3c2)cn(C)c1=O +545309,Cc1cc(-c2cc3c(cc2)nc(C2CCOCC2)n3CCOC(F)(F)F)cn(C)c1=O,436.18425,[M+H]+,20.0,test,Cc1cc(-c2ccc3nc(C4CCOCC4)n(CCOC(F)(F)F)c3c2)cn(C)c1=O +545310,Cc1cc(-c2cc3c(cc2)nc(C2CCOCC2)n3CCOC(F)(F)F)cn(C)c1=O,436.18425,[M+H]+,20.0,test,Cc1cc(-c2ccc3nc(C4CCOCC4)n(CCOC(F)(F)F)c3c2)cn(C)c1=O +545311,Cc1cc(-c2cc3c(cc2)nc(C2CCOCC2)n3CCOC(F)(F)F)cn(C)c1=O,436.18425,[M+H]+,60.0,test,Cc1cc(-c2ccc3nc(C4CCOCC4)n(CCOC(F)(F)F)c3c2)cn(C)c1=O +545312,Cc1cc(-c2cc3c(cc2)nc(C2CCOCC2)n3CCOC(F)(F)F)cn(C)c1=O,436.18425,[M+H]+,20.0,test,Cc1cc(-c2ccc3nc(C4CCOCC4)n(CCOC(F)(F)F)c3c2)cn(C)c1=O +545313,Cc1cc(-c2cc3c(cc2)nc(C2CCOCC2)n3CCOC(F)(F)F)cn(C)c1=O,436.18425,[M+H]+,60.0,test,Cc1cc(-c2ccc3nc(C4CCOCC4)n(CCOC(F)(F)F)c3c2)cn(C)c1=O +545314,Cc1cc(-c2cc3c(cc2)nc(C2CCOCC2)n3CCOC(F)(F)F)cn(C)c1=O,436.18425,[M+H]+,20.0,test,Cc1cc(-c2ccc3nc(C4CCOCC4)n(CCOC(F)(F)F)c3c2)cn(C)c1=O +545315,O=C(NC1CCN(C(=O)C2NCCOc3ccccc32)CC1)c1ccc(F)cc1,396.17289,[M-H]-,20.0,test,O=C(NC1CCN(C(=O)C2NCCOc3ccccc32)CC1)c1ccc(F)cc1 +545316,O=C(NC1CCN(C(=O)C2NCCOc3ccccc32)CC1)c1ccc(F)cc1,396.17289,[M-H]-,20.0,test,O=C(NC1CCN(C(=O)C2NCCOc3ccccc32)CC1)c1ccc(F)cc1 +545317,O=C(NC1CCN(C(=O)C2NCCOc3ccccc32)CC1)c1ccc(F)cc1,396.17289,[M-H]-,60.0,test,O=C(NC1CCN(C(=O)C2NCCOc3ccccc32)CC1)c1ccc(F)cc1 +545318,O=C(NC1CCN(C(=O)C2NCCOc3ccccc32)CC1)c1ccc(F)cc1,396.17289,[M-H]-,30.0,test,O=C(NC1CCN(C(=O)C2NCCOc3ccccc32)CC1)c1ccc(F)cc1 +545319,O=C(NC1CCN(C(=O)C2NCCOc3ccccc32)CC1)c1ccc(F)cc1,396.17289,[M-H]-,20.0,test,O=C(NC1CCN(C(=O)C2NCCOc3ccccc32)CC1)c1ccc(F)cc1 +545320,O=C(NC1CCN(C(=O)C2NCCOc3ccccc32)CC1)c1ccc(F)cc1,442.17837,[M+FA]-,20.0,test,O=C(NC1CCN(C(=O)C2NCCOc3ccccc32)CC1)c1ccc(F)cc1 +545321,O=C(NC1CCN(C(=O)C2NCCOc3ccccc32)CC1)c1ccc(F)cc1,442.17837,[M+FA]-,20.0,test,O=C(NC1CCN(C(=O)C2NCCOc3ccccc32)CC1)c1ccc(F)cc1 +545322,O=C(NC1CCN(C(=O)C2NCCOc3ccccc32)CC1)c1ccc(F)cc1,442.17837,[M+FA]-,60.0,test,O=C(NC1CCN(C(=O)C2NCCOc3ccccc32)CC1)c1ccc(F)cc1 +545323,O=C(NC1CCN(C(=O)C2NCCOc3ccccc32)CC1)c1ccc(F)cc1,442.17837,[M+FA]-,15.0,test,O=C(NC1CCN(C(=O)C2NCCOc3ccccc32)CC1)c1ccc(F)cc1 +545324,O=C(NC1CCN(C(=O)C2NCCOc3ccccc32)CC1)c1ccc(F)cc1,442.17837,[M+FA]-,20.0,test,O=C(NC1CCN(C(=O)C2NCCOc3ccccc32)CC1)c1ccc(F)cc1 +545325,O=C(NC1CCN(C(=O)C2NCCOc3ccccc32)CC1)c1ccc(F)cc1,442.17837,[M+FA]-,60.0,test,O=C(NC1CCN(C(=O)C2NCCOc3ccccc32)CC1)c1ccc(F)cc1 +545326,O=C(NC1CCN(C(=O)C2NCCOc3ccccc32)CC1)c1ccc(F)cc1,442.17837,[M+FA]-,15.0,test,O=C(NC1CCN(C(=O)C2NCCOc3ccccc32)CC1)c1ccc(F)cc1 +545327,O=C(NC1CCN(C(=O)C2NCCOc3ccccc32)CC1)c1ccc(F)cc1,442.17837,[M+FA]-,20.0,test,O=C(NC1CCN(C(=O)C2NCCOc3ccccc32)CC1)c1ccc(F)cc1 +545328,O=C(NC1CCN(C(=O)C2NCCOc3ccccc32)CC1)c1ccc(F)cc1,398.18745,[M+H]+,20.0,test,O=C(NC1CCN(C(=O)C2NCCOc3ccccc32)CC1)c1ccc(F)cc1 +545329,O=C(NC1CCN(C(=O)C2NCCOc3ccccc32)CC1)c1ccc(F)cc1,398.18745,[M+H]+,20.0,test,O=C(NC1CCN(C(=O)C2NCCOc3ccccc32)CC1)c1ccc(F)cc1 +545330,O=C(NC1CCN(C(=O)C2NCCOc3ccccc32)CC1)c1ccc(F)cc1,398.18745,[M+H]+,60.0,test,O=C(NC1CCN(C(=O)C2NCCOc3ccccc32)CC1)c1ccc(F)cc1 +545331,O=C(NC1CCN(C(=O)C2NCCOc3ccccc32)CC1)c1ccc(F)cc1,398.18745,[M+H]+,30.0,test,O=C(NC1CCN(C(=O)C2NCCOc3ccccc32)CC1)c1ccc(F)cc1 +545332,O=C(NC1CCN(C(=O)C2NCCOc3ccccc32)CC1)c1ccc(F)cc1,398.18745,[M+H]+,20.0,test,O=C(NC1CCN(C(=O)C2NCCOc3ccccc32)CC1)c1ccc(F)cc1 +545333,O=C(NC1CCN(C(=O)C2NCCOc3ccccc32)CC1)c1ccc(F)cc1,398.18745,[M+H]+,60.0,test,O=C(NC1CCN(C(=O)C2NCCOc3ccccc32)CC1)c1ccc(F)cc1 +545334,O=C(NC1CCN(C(=O)C2NCCOc3ccccc32)CC1)c1ccc(F)cc1,398.18745,[M+H]+,30.0,test,O=C(NC1CCN(C(=O)C2NCCOc3ccccc32)CC1)c1ccc(F)cc1 +545335,O=C(NC1CCN(C(=O)C2NCCOc3ccccc32)CC1)c1ccc(F)cc1,398.18745,[M+H]+,20.0,test,O=C(NC1CCN(C(=O)C2NCCOc3ccccc32)CC1)c1ccc(F)cc1 +545336,Cc1nc(C2CCN(C(=O)c3c4ncccc4cc(F)c3)CC2)c2CNCCn12,394.20376,[M+H]+,20.0,test,Cc1nc(C2CCN(C(=O)c3cc(F)cc4cccnc34)CC2)c2n1CCNC2 +545337,Cc1nc(C2CCN(C(=O)c3c4ncccc4cc(F)c3)CC2)c2CNCCn12,394.20376,[M+H]+,20.0,test,Cc1nc(C2CCN(C(=O)c3cc(F)cc4cccnc34)CC2)c2n1CCNC2 +545338,Cc1nc(C2CCN(C(=O)c3c4ncccc4cc(F)c3)CC2)c2CNCCn12,394.20376,[M+H]+,60.0,test,Cc1nc(C2CCN(C(=O)c3cc(F)cc4cccnc34)CC2)c2n1CCNC2 +545339,Cc1nc(C2CCN(C(=O)c3c4ncccc4cc(F)c3)CC2)c2CNCCn12,394.20376,[M+H]+,20.0,test,Cc1nc(C2CCN(C(=O)c3cc(F)cc4cccnc34)CC2)c2n1CCNC2 +545340,Cc1nc(C2CCN(C(=O)c3c4ncccc4cc(F)c3)CC2)c2CNCCn12,394.20376,[M+H]+,45.0,test,Cc1nc(C2CCN(C(=O)c3cc(F)cc4cccnc34)CC2)c2n1CCNC2 +545341,Cc1nc(C2CCN(C(=O)c3c4ncccc4cc(F)c3)CC2)c2CNCCn12,394.20376,[M+H]+,60.0,test,Cc1nc(C2CCN(C(=O)c3cc(F)cc4cccnc34)CC2)c2n1CCNC2 +545342,Cc1nc(C2CCN(C(=O)c3c4ncccc4cc(F)c3)CC2)c2CNCCn12,394.20376,[M+H]+,20.0,test,Cc1nc(C2CCN(C(=O)c3cc(F)cc4cccnc34)CC2)c2n1CCNC2 +545343,Cc1nc(C2CCN(C(=O)c3c4ncccc4cc(F)c3)CC2)c2CNCCn12,394.20376,[M+H]+,45.0,test,Cc1nc(C2CCN(C(=O)c3cc(F)cc4cccnc34)CC2)c2n1CCNC2 +545344,Cc1cc2c(ccc(Oc3ncnn4cc(OC[C@@H](C)OC(=O)[C@H](C)N)c(C)c34)c2F)[nH]1,440.17396,[M-H]-,20.0,test,Cc1cc2c(F)c(Oc3ncnn4cc(OC[C@@H](C)OC(=O)[C@H](C)N)c(C)c34)ccc2[nH]1 +545345,Cc1cc2c(ccc(Oc3ncnn4cc(OC[C@@H](C)OC(=O)[C@H](C)N)c(C)c34)c2F)[nH]1,440.17396,[M-H]-,20.0,test,Cc1cc2c(F)c(Oc3ncnn4cc(OC[C@@H](C)OC(=O)[C@H](C)N)c(C)c34)ccc2[nH]1 +545346,Cc1cc2c(ccc(Oc3ncnn4cc(OC[C@@H](C)OC(=O)[C@H](C)N)c(C)c34)c2F)[nH]1,440.17396,[M-H]-,60.0,test,Cc1cc2c(F)c(Oc3ncnn4cc(OC[C@@H](C)OC(=O)[C@H](C)N)c(C)c34)ccc2[nH]1 +545347,Cc1cc2c(ccc(Oc3ncnn4cc(OC[C@@H](C)OC(=O)[C@H](C)N)c(C)c34)c2F)[nH]1,440.17396,[M-H]-,30.0,test,Cc1cc2c(F)c(Oc3ncnn4cc(OC[C@@H](C)OC(=O)[C@H](C)N)c(C)c34)ccc2[nH]1 +545348,Cc1cc2c(ccc(Oc3ncnn4cc(OC[C@@H](C)OC(=O)[C@H](C)N)c(C)c34)c2F)[nH]1,440.17396,[M-H]-,20.0,test,Cc1cc2c(F)c(Oc3ncnn4cc(OC[C@@H](C)OC(=O)[C@H](C)N)c(C)c34)ccc2[nH]1 +545349,COc1cc(OC)cc(N2CCN(C(=O)Nc3c(OC)nc4ccc(F)cc4n3)CC2)c1,440.17396,[M-H]-,20.0,test,COc1cc(OC)cc(N2CCN(C(=O)Nc3nc4cc(F)ccc4nc3OC)CC2)c1 +545350,COc1cc(OC)cc(N2CCN(C(=O)Nc3c(OC)nc4ccc(F)cc4n3)CC2)c1,440.17396,[M-H]-,20.0,test,COc1cc(OC)cc(N2CCN(C(=O)Nc3nc4cc(F)ccc4nc3OC)CC2)c1 +545351,COc1cc(OC)cc(N2CCN(C(=O)Nc3c(OC)nc4ccc(F)cc4n3)CC2)c1,440.17396,[M-H]-,60.0,test,COc1cc(OC)cc(N2CCN(C(=O)Nc3nc4cc(F)ccc4nc3OC)CC2)c1 +545352,COc1cc(OC)cc(N2CCN(C(=O)Nc3c(OC)nc4ccc(F)cc4n3)CC2)c1,440.17396,[M-H]-,20.0,test,COc1cc(OC)cc(N2CCN(C(=O)Nc3nc4cc(F)ccc4nc3OC)CC2)c1 +545353,COc1cc(OC)cc(N2CCN(C(=O)Nc3c(OC)nc4ccc(F)cc4n3)CC2)c1,440.17396,[M-H]-,45.0,test,COc1cc(OC)cc(N2CCN(C(=O)Nc3nc4cc(F)ccc4nc3OC)CC2)c1 +545354,Cc1cc2c(ccc(Oc3ncnn4cc(OC[C@@H](C)OC(=O)[C@H](C)N)c(C)c34)c2F)[nH]1,442.18851,[M+H]+,20.0,test,Cc1cc2c(F)c(Oc3ncnn4cc(OC[C@@H](C)OC(=O)[C@H](C)N)c(C)c34)ccc2[nH]1 +545355,Cc1cc2c(ccc(Oc3ncnn4cc(OC[C@@H](C)OC(=O)[C@H](C)N)c(C)c34)c2F)[nH]1,442.18851,[M+H]+,20.0,test,Cc1cc2c(F)c(Oc3ncnn4cc(OC[C@@H](C)OC(=O)[C@H](C)N)c(C)c34)ccc2[nH]1 +545356,Cc1cc2c(ccc(Oc3ncnn4cc(OC[C@@H](C)OC(=O)[C@H](C)N)c(C)c34)c2F)[nH]1,442.18851,[M+H]+,60.0,test,Cc1cc2c(F)c(Oc3ncnn4cc(OC[C@@H](C)OC(=O)[C@H](C)N)c(C)c34)ccc2[nH]1 +545357,Cc1cc2c(ccc(Oc3ncnn4cc(OC[C@@H](C)OC(=O)[C@H](C)N)c(C)c34)c2F)[nH]1,442.18851,[M+H]+,30.0,test,Cc1cc2c(F)c(Oc3ncnn4cc(OC[C@@H](C)OC(=O)[C@H](C)N)c(C)c34)ccc2[nH]1 +545358,Cc1cc2c(ccc(Oc3ncnn4cc(OC[C@@H](C)OC(=O)[C@H](C)N)c(C)c34)c2F)[nH]1,442.18851,[M+H]+,20.0,test,Cc1cc2c(F)c(Oc3ncnn4cc(OC[C@@H](C)OC(=O)[C@H](C)N)c(C)c34)ccc2[nH]1 +545359,Cc1cc2c(ccc(Oc3ncnn4cc(OC[C@@H](C)OC(=O)[C@H](C)N)c(C)c34)c2F)[nH]1,442.18851,[M+H]+,60.0,test,Cc1cc2c(F)c(Oc3ncnn4cc(OC[C@@H](C)OC(=O)[C@H](C)N)c(C)c34)ccc2[nH]1 +545360,Cc1cc2c(ccc(Oc3ncnn4cc(OC[C@@H](C)OC(=O)[C@H](C)N)c(C)c34)c2F)[nH]1,442.18851,[M+H]+,30.0,test,Cc1cc2c(F)c(Oc3ncnn4cc(OC[C@@H](C)OC(=O)[C@H](C)N)c(C)c34)ccc2[nH]1 +545361,Cc1cc2c(ccc(Oc3ncnn4cc(OC[C@@H](C)OC(=O)[C@H](C)N)c(C)c34)c2F)[nH]1,442.18851,[M+H]+,20.0,test,Cc1cc2c(F)c(Oc3ncnn4cc(OC[C@@H](C)OC(=O)[C@H](C)N)c(C)c34)ccc2[nH]1 +545362,COc1cc(OC)cc(N2CCN(C(=O)Nc3c(OC)nc4ccc(F)cc4n3)CC2)c1,442.18851,[M+H]+,20.0,test,COc1cc(OC)cc(N2CCN(C(=O)Nc3nc4cc(F)ccc4nc3OC)CC2)c1 +545363,COc1cc(OC)cc(N2CCN(C(=O)Nc3c(OC)nc4ccc(F)cc4n3)CC2)c1,442.18851,[M+H]+,20.0,test,COc1cc(OC)cc(N2CCN(C(=O)Nc3nc4cc(F)ccc4nc3OC)CC2)c1 +545364,COc1cc(OC)cc(N2CCN(C(=O)Nc3c(OC)nc4ccc(F)cc4n3)CC2)c1,442.18851,[M+H]+,60.0,test,COc1cc(OC)cc(N2CCN(C(=O)Nc3nc4cc(F)ccc4nc3OC)CC2)c1 +545365,COc1cc(OC)cc(N2CCN(C(=O)Nc3c(OC)nc4ccc(F)cc4n3)CC2)c1,442.18851,[M+H]+,15.0,test,COc1cc(OC)cc(N2CCN(C(=O)Nc3nc4cc(F)ccc4nc3OC)CC2)c1 +545366,COc1cc(OC)cc(N2CCN(C(=O)Nc3c(OC)nc4ccc(F)cc4n3)CC2)c1,442.18851,[M+H]+,20.0,test,COc1cc(OC)cc(N2CCN(C(=O)Nc3nc4cc(F)ccc4nc3OC)CC2)c1 +545367,COc1cc(OC)cc(N2CCN(C(=O)Nc3c(OC)nc4ccc(F)cc4n3)CC2)c1,442.18851,[M+H]+,60.0,test,COc1cc(OC)cc(N2CCN(C(=O)Nc3nc4cc(F)ccc4nc3OC)CC2)c1 +545368,COc1cc(OC)cc(N2CCN(C(=O)Nc3c(OC)nc4ccc(F)cc4n3)CC2)c1,442.18851,[M+H]+,15.0,test,COc1cc(OC)cc(N2CCN(C(=O)Nc3nc4cc(F)ccc4nc3OC)CC2)c1 +545369,COc1cc(OC)cc(N2CCN(C(=O)Nc3c(OC)nc4ccc(F)cc4n3)CC2)c1,442.18851,[M+H]+,20.0,test,COc1cc(OC)cc(N2CCN(C(=O)Nc3nc4cc(F)ccc4nc3OC)CC2)c1 +545370,CCOC(=O)c1c(C)[nH]c(C(=O)CSc2cc(C)c3ccc(OC)cc3n2)c1C,411.1384,[M-H]-,20.0,test,CCOC(=O)c1c(C)[nH]c(C(=O)CSc2cc(C)c3ccc(OC)cc3n2)c1C +545371,CCOC(=O)c1c(C)[nH]c(C(=O)CSc2cc(C)c3ccc(OC)cc3n2)c1C,411.1384,[M-H]-,20.0,test,CCOC(=O)c1c(C)[nH]c(C(=O)CSc2cc(C)c3ccc(OC)cc3n2)c1C +545372,CCOC(=O)c1c(C)[nH]c(C(=O)CSc2cc(C)c3ccc(OC)cc3n2)c1C,411.1384,[M-H]-,60.0,test,CCOC(=O)c1c(C)[nH]c(C(=O)CSc2cc(C)c3ccc(OC)cc3n2)c1C +545373,CCOC(=O)c1c(C)[nH]c(C(=O)CSc2cc(C)c3ccc(OC)cc3n2)c1C,411.1384,[M-H]-,30.0,test,CCOC(=O)c1c(C)[nH]c(C(=O)CSc2cc(C)c3ccc(OC)cc3n2)c1C +545374,CCOC(=O)c1c(C)[nH]c(C(=O)CSc2cc(C)c3ccc(OC)cc3n2)c1C,411.1384,[M-H]-,20.0,test,CCOC(=O)c1c(C)[nH]c(C(=O)CSc2cc(C)c3ccc(OC)cc3n2)c1C +545375,CCOC(=O)c1c(C)[nH]c(C(=O)CSc2cc(C)c3ccc(OC)cc3n2)c1C,413.15295,[M+H]+,30.0,test,CCOC(=O)c1c(C)[nH]c(C(=O)CSc2cc(C)c3ccc(OC)cc3n2)c1C +545376,CCOC(=O)c1c(C)[nH]c(C(=O)CSc2cc(C)c3ccc(OC)cc3n2)c1C,413.15295,[M+H]+,30.0,test,CCOC(=O)c1c(C)[nH]c(C(=O)CSc2cc(C)c3ccc(OC)cc3n2)c1C +545377,CCOC(=O)c1c(C)[nH]c(C(=O)CSc2cc(C)c3ccc(OC)cc3n2)c1C,413.15295,[M+H]+,20.0,test,CCOC(=O)c1c(C)[nH]c(C(=O)CSc2cc(C)c3ccc(OC)cc3n2)c1C +545378,CCOC(=O)c1c(C)[nH]c(C(=O)CSc2cc(C)c3ccc(OC)cc3n2)c1C,413.15295,[M+H]+,60.0,test,CCOC(=O)c1c(C)[nH]c(C(=O)CSc2cc(C)c3ccc(OC)cc3n2)c1C +545379,CCOC(=O)c1c(C)[nH]c(C(=O)CSc2cc(C)c3ccc(OC)cc3n2)c1C,413.15295,[M+H]+,30.0,test,CCOC(=O)c1c(C)[nH]c(C(=O)CSc2cc(C)c3ccc(OC)cc3n2)c1C +545380,COc1cc(C(=O)OCCSc2nc(C)c3cc(C)c(C)cc3n2)cc(OC)c1,413.15295,[M+H]+,20.0,test,COc1cc(OC)cc(C(=O)OCCSc2nc(C)c3cc(C)c(C)cc3n2)c1 +545381,COc1cc(C(=O)OCCSc2nc(C)c3cc(C)c(C)cc3n2)cc(OC)c1,413.15295,[M+H]+,20.0,test,COc1cc(OC)cc(C(=O)OCCSc2nc(C)c3cc(C)c(C)cc3n2)c1 +545382,COc1cc(C(=O)OCCSc2nc(C)c3cc(C)c(C)cc3n2)cc(OC)c1,413.15295,[M+H]+,60.0,test,COc1cc(OC)cc(C(=O)OCCSc2nc(C)c3cc(C)c(C)cc3n2)c1 +545383,COc1cc(C(=O)OCCSc2nc(C)c3cc(C)c(C)cc3n2)cc(OC)c1,413.15295,[M+H]+,30.0,test,COc1cc(OC)cc(C(=O)OCCSc2nc(C)c3cc(C)c(C)cc3n2)c1 +545384,COc1cc(C(=O)OCCSc2nc(C)c3cc(C)c(C)cc3n2)cc(OC)c1,413.15295,[M+H]+,20.0,test,COc1cc(OC)cc(C(=O)OCCSc2nc(C)c3cc(C)c(C)cc3n2)c1 +545385,CSCC[C@H](NC(=O)Cn1ccc2c1ccc(OCc1ccccc1)c2)C(=O)O,411.1384,[M-H]-,20.0,test,CSCC[C@H](NC(=O)Cn1ccc2cc(OCc3ccccc3)ccc21)C(=O)O +545386,CSCC[C@H](NC(=O)Cn1ccc2c1ccc(OCc1ccccc1)c2)C(=O)O,411.1384,[M-H]-,20.0,test,CSCC[C@H](NC(=O)Cn1ccc2cc(OCc3ccccc3)ccc21)C(=O)O +545387,CSCC[C@H](NC(=O)Cn1ccc2c1ccc(OCc1ccccc1)c2)C(=O)O,411.1384,[M-H]-,60.0,test,CSCC[C@H](NC(=O)Cn1ccc2cc(OCc3ccccc3)ccc21)C(=O)O +545388,CSCC[C@H](NC(=O)Cn1ccc2c1ccc(OCc1ccccc1)c2)C(=O)O,411.1384,[M-H]-,30.0,test,CSCC[C@H](NC(=O)Cn1ccc2cc(OCc3ccccc3)ccc21)C(=O)O +545389,CSCC[C@H](NC(=O)Cn1ccc2c1ccc(OCc1ccccc1)c2)C(=O)O,411.1384,[M-H]-,20.0,test,CSCC[C@H](NC(=O)Cn1ccc2cc(OCc3ccccc3)ccc21)C(=O)O +545390,CSCC[C@H](NC(=O)Cn1ccc2c1ccc(OCc1ccccc1)c2)C(=O)O,411.1384,[M-H]-,60.0,test,CSCC[C@H](NC(=O)Cn1ccc2cc(OCc3ccccc3)ccc21)C(=O)O +545391,CSCC[C@H](NC(=O)Cn1ccc2c1ccc(OCc1ccccc1)c2)C(=O)O,411.1384,[M-H]-,30.0,test,CSCC[C@H](NC(=O)Cn1ccc2cc(OCc3ccccc3)ccc21)C(=O)O +545392,CSCC[C@H](NC(=O)Cn1ccc2c1ccc(OCc1ccccc1)c2)C(=O)O,411.1384,[M-H]-,20.0,test,CSCC[C@H](NC(=O)Cn1ccc2cc(OCc3ccccc3)ccc21)C(=O)O +545393,CSCC[C@H](NC(=O)Cn1ccc2c1cc(OCc1ccccc1)cc2)C(=O)O,411.1384,[M-H]-,20.0,test,CSCC[C@H](NC(=O)Cn1ccc2ccc(OCc3ccccc3)cc21)C(=O)O +545394,CSCC[C@H](NC(=O)Cn1ccc2c1cc(OCc1ccccc1)cc2)C(=O)O,411.1384,[M-H]-,20.0,test,CSCC[C@H](NC(=O)Cn1ccc2ccc(OCc3ccccc3)cc21)C(=O)O +545395,CSCC[C@H](NC(=O)Cn1ccc2c1cc(OCc1ccccc1)cc2)C(=O)O,411.1384,[M-H]-,60.0,test,CSCC[C@H](NC(=O)Cn1ccc2ccc(OCc3ccccc3)cc21)C(=O)O +545396,CSCC[C@H](NC(=O)Cn1ccc2c1cc(OCc1ccccc1)cc2)C(=O)O,411.1384,[M-H]-,30.0,test,CSCC[C@H](NC(=O)Cn1ccc2ccc(OCc3ccccc3)cc21)C(=O)O +545397,CSCC[C@H](NC(=O)Cn1ccc2c1cc(OCc1ccccc1)cc2)C(=O)O,411.1384,[M-H]-,20.0,test,CSCC[C@H](NC(=O)Cn1ccc2ccc(OCc3ccccc3)cc21)C(=O)O +545398,CSCC[C@H](NC(=O)Cn1ccc2c1cc(OCc1ccccc1)cc2)C(=O)O,411.1384,[M-H]-,60.0,test,CSCC[C@H](NC(=O)Cn1ccc2ccc(OCc3ccccc3)cc21)C(=O)O +545399,CSCC[C@H](NC(=O)Cn1ccc2c1cc(OCc1ccccc1)cc2)C(=O)O,411.1384,[M-H]-,30.0,test,CSCC[C@H](NC(=O)Cn1ccc2ccc(OCc3ccccc3)cc21)C(=O)O +545400,CSCC[C@H](NC(=O)Cn1ccc2c1cc(OCc1ccccc1)cc2)C(=O)O,411.1384,[M-H]-,20.0,test,CSCC[C@H](NC(=O)Cn1ccc2ccc(OCc3ccccc3)cc21)C(=O)O +545401,CSCC[C@H](NC(=O)Cn1ccc2c1cc(OCc1ccccc1)cc2)C(=O)O,413.15295,[M+H]+,20.0,test,CSCC[C@H](NC(=O)Cn1ccc2ccc(OCc3ccccc3)cc21)C(=O)O +545402,CSCC[C@H](NC(=O)Cn1ccc2c1cc(OCc1ccccc1)cc2)C(=O)O,413.15295,[M+H]+,20.0,test,CSCC[C@H](NC(=O)Cn1ccc2ccc(OCc3ccccc3)cc21)C(=O)O +545403,CSCC[C@H](NC(=O)Cn1ccc2c1cc(OCc1ccccc1)cc2)C(=O)O,413.15295,[M+H]+,60.0,test,CSCC[C@H](NC(=O)Cn1ccc2ccc(OCc3ccccc3)cc21)C(=O)O +545404,CSCC[C@H](NC(=O)Cn1ccc2c1cc(OCc1ccccc1)cc2)C(=O)O,413.15295,[M+H]+,30.0,test,CSCC[C@H](NC(=O)Cn1ccc2ccc(OCc3ccccc3)cc21)C(=O)O +545405,CSCC[C@H](NC(=O)Cn1ccc2c1cc(OCc1ccccc1)cc2)C(=O)O,413.15295,[M+H]+,20.0,test,CSCC[C@H](NC(=O)Cn1ccc2ccc(OCc3ccccc3)cc21)C(=O)O +545406,CSCC[C@H](NC(=O)Cn1ccc2c1cc(OCc1ccccc1)cc2)C(=O)O,413.15295,[M+H]+,60.0,test,CSCC[C@H](NC(=O)Cn1ccc2ccc(OCc3ccccc3)cc21)C(=O)O +545407,CSCC[C@H](NC(=O)Cn1ccc2c1cc(OCc1ccccc1)cc2)C(=O)O,413.15295,[M+H]+,30.0,test,CSCC[C@H](NC(=O)Cn1ccc2ccc(OCc3ccccc3)cc21)C(=O)O +545408,CSCC[C@H](NC(=O)Cn1ccc2c1cc(OCc1ccccc1)cc2)C(=O)O,413.15295,[M+H]+,20.0,test,CSCC[C@H](NC(=O)Cn1ccc2ccc(OCc3ccccc3)cc21)C(=O)O +545409,CSCC[C@H](NC(=O)Cn1ccc2c1ccc(OCc1ccccc1)c2)C(=O)O,413.15295,[M+H]+,20.0,test,CSCC[C@H](NC(=O)Cn1ccc2cc(OCc3ccccc3)ccc21)C(=O)O +545410,CSCC[C@H](NC(=O)Cn1ccc2c1ccc(OCc1ccccc1)c2)C(=O)O,413.15295,[M+H]+,20.0,test,CSCC[C@H](NC(=O)Cn1ccc2cc(OCc3ccccc3)ccc21)C(=O)O +545411,CSCC[C@H](NC(=O)Cn1ccc2c1ccc(OCc1ccccc1)c2)C(=O)O,413.15295,[M+H]+,60.0,test,CSCC[C@H](NC(=O)Cn1ccc2cc(OCc3ccccc3)ccc21)C(=O)O +545412,CSCC[C@H](NC(=O)Cn1ccc2c1ccc(OCc1ccccc1)c2)C(=O)O,413.15295,[M+H]+,30.0,test,CSCC[C@H](NC(=O)Cn1ccc2cc(OCc3ccccc3)ccc21)C(=O)O +545413,CSCC[C@H](NC(=O)Cn1ccc2c1ccc(OCc1ccccc1)c2)C(=O)O,413.15295,[M+H]+,20.0,test,CSCC[C@H](NC(=O)Cn1ccc2cc(OCc3ccccc3)ccc21)C(=O)O +545414,Cc1ccc(N(Cc2ccc(C(=O)NCc3ccco3)cc2)S(C)(=O)=O)cc1C,411.1384,[M-H]-,20.0,test,Cc1ccc(N(Cc2ccc(C(=O)NCc3ccco3)cc2)S(C)(=O)=O)cc1C +545415,Cc1ccc(N(Cc2ccc(C(=O)NCc3ccco3)cc2)S(C)(=O)=O)cc1C,411.1384,[M-H]-,20.0,test,Cc1ccc(N(Cc2ccc(C(=O)NCc3ccco3)cc2)S(C)(=O)=O)cc1C +545416,Cc1ccc(N(Cc2ccc(C(=O)NCc3ccco3)cc2)S(C)(=O)=O)cc1C,411.1384,[M-H]-,60.0,test,Cc1ccc(N(Cc2ccc(C(=O)NCc3ccco3)cc2)S(C)(=O)=O)cc1C +545417,Cc1ccc(N(Cc2ccc(C(=O)NCc3ccco3)cc2)S(C)(=O)=O)cc1C,411.1384,[M-H]-,30.0,test,Cc1ccc(N(Cc2ccc(C(=O)NCc3ccco3)cc2)S(C)(=O)=O)cc1C +545418,Cc1ccc(N(Cc2ccc(C(=O)NCc3ccco3)cc2)S(C)(=O)=O)cc1C,411.1384,[M-H]-,20.0,test,Cc1ccc(N(Cc2ccc(C(=O)NCc3ccco3)cc2)S(C)(=O)=O)cc1C +545419,Cc1ccc(N(Cc2ccc(C(=O)NCc3ccco3)cc2)S(C)(=O)=O)cc1C,457.14388,[M+FA]-,20.0,test,Cc1ccc(N(Cc2ccc(C(=O)NCc3ccco3)cc2)S(C)(=O)=O)cc1C +545420,Cc1ccc(N(Cc2ccc(C(=O)NCc3ccco3)cc2)S(C)(=O)=O)cc1C,457.14388,[M+FA]-,20.0,test,Cc1ccc(N(Cc2ccc(C(=O)NCc3ccco3)cc2)S(C)(=O)=O)cc1C +545421,Cc1ccc(N(Cc2ccc(C(=O)NCc3ccco3)cc2)S(C)(=O)=O)cc1C,457.14388,[M+FA]-,60.0,test,Cc1ccc(N(Cc2ccc(C(=O)NCc3ccco3)cc2)S(C)(=O)=O)cc1C +545422,Cc1ccc(N(Cc2ccc(C(=O)NCc3ccco3)cc2)S(C)(=O)=O)cc1C,457.14388,[M+FA]-,15.0,test,Cc1ccc(N(Cc2ccc(C(=O)NCc3ccco3)cc2)S(C)(=O)=O)cc1C +545423,Cc1ccc(N(Cc2ccc(C(=O)NCc3ccco3)cc2)S(C)(=O)=O)cc1C,457.14388,[M+FA]-,20.0,test,Cc1ccc(N(Cc2ccc(C(=O)NCc3ccco3)cc2)S(C)(=O)=O)cc1C +545424,Cc1ccc(N(Cc2ccc(C(=O)NCc3ccco3)cc2)S(C)(=O)=O)cc1C,457.14388,[M+FA]-,60.0,test,Cc1ccc(N(Cc2ccc(C(=O)NCc3ccco3)cc2)S(C)(=O)=O)cc1C +545425,Cc1ccc(N(Cc2ccc(C(=O)NCc3ccco3)cc2)S(C)(=O)=O)cc1C,457.14388,[M+FA]-,15.0,test,Cc1ccc(N(Cc2ccc(C(=O)NCc3ccco3)cc2)S(C)(=O)=O)cc1C +545426,Cc1ccc(N(Cc2ccc(C(=O)NCc3ccco3)cc2)S(C)(=O)=O)cc1C,457.14388,[M+FA]-,20.0,test,Cc1ccc(N(Cc2ccc(C(=O)NCc3ccco3)cc2)S(C)(=O)=O)cc1C +545427,COc1ccccc1OCC(=O)N1CCC(Oc2nc3c(C)cccc3s2)CC1,413.15295,[M+H]+,20.0,test,COc1ccccc1OCC(=O)N1CCC(Oc2nc3c(C)cccc3s2)CC1 +545428,COc1ccccc1OCC(=O)N1CCC(Oc2nc3c(C)cccc3s2)CC1,413.15295,[M+H]+,20.0,test,COc1ccccc1OCC(=O)N1CCC(Oc2nc3c(C)cccc3s2)CC1 +545429,COc1ccccc1OCC(=O)N1CCC(Oc2nc3c(C)cccc3s2)CC1,413.15295,[M+H]+,60.0,test,COc1ccccc1OCC(=O)N1CCC(Oc2nc3c(C)cccc3s2)CC1 +545430,COc1ccccc1OCC(=O)N1CCC(Oc2nc3c(C)cccc3s2)CC1,413.15295,[M+H]+,15.0,test,COc1ccccc1OCC(=O)N1CCC(Oc2nc3c(C)cccc3s2)CC1 +545431,COc1ccccc1OCC(=O)N1CCC(Oc2nc3c(C)cccc3s2)CC1,413.15295,[M+H]+,20.0,test,COc1ccccc1OCC(=O)N1CCC(Oc2nc3c(C)cccc3s2)CC1 +545432,COc1ccccc1OCC(=O)N1CCC(Oc2nc3c(C)cccc3s2)CC1,435.1349,[M+Na]+,30.0,test,COc1ccccc1OCC(=O)N1CCC(Oc2nc3c(C)cccc3s2)CC1 +545433,COc1ccccc1OCC(=O)N1CCC(Oc2nc3c(C)cccc3s2)CC1,435.1349,[M+Na]+,30.0,test,COc1ccccc1OCC(=O)N1CCC(Oc2nc3c(C)cccc3s2)CC1 +545434,COc1ccccc1OCC(=O)N1CCC(Oc2nc3c(C)cccc3s2)CC1,435.1349,[M+Na]+,20.0,test,COc1ccccc1OCC(=O)N1CCC(Oc2nc3c(C)cccc3s2)CC1 +545435,COc1ccccc1OCC(=O)N1CCC(Oc2nc3c(C)cccc3s2)CC1,435.1349,[M+Na]+,30.0,test,COc1ccccc1OCC(=O)N1CCC(Oc2nc3c(C)cccc3s2)CC1 +545436,COc1ccc(C2c3cccn3CCN2S(=O)(=O)c2ccc(OC)c(C)c2)cc1,413.15295,[M+H]+,20.0,test,COc1ccc(C2c3cccn3CCN2S(=O)(=O)c2ccc(OC)c(C)c2)cc1 +545437,COc1ccc(C2c3cccn3CCN2S(=O)(=O)c2ccc(OC)c(C)c2)cc1,413.15295,[M+H]+,20.0,test,COc1ccc(C2c3cccn3CCN2S(=O)(=O)c2ccc(OC)c(C)c2)cc1 +545438,COc1ccc(C2c3cccn3CCN2S(=O)(=O)c2ccc(OC)c(C)c2)cc1,413.15295,[M+H]+,60.0,test,COc1ccc(C2c3cccn3CCN2S(=O)(=O)c2ccc(OC)c(C)c2)cc1 +545439,COc1ccc(C2c3cccn3CCN2S(=O)(=O)c2ccc(OC)c(C)c2)cc1,413.15295,[M+H]+,30.0,test,COc1ccc(C2c3cccn3CCN2S(=O)(=O)c2ccc(OC)c(C)c2)cc1 +545440,COc1ccc(C2c3cccn3CCN2S(=O)(=O)c2ccc(OC)c(C)c2)cc1,413.15295,[M+H]+,20.0,test,COc1ccc(C2c3cccn3CCN2S(=O)(=O)c2ccc(OC)c(C)c2)cc1 +545441,Cc1ccc(N(Cc2ccc(C(=O)NCc3ccco3)cc2)S(C)(=O)=O)cc1C,413.15295,[M+H]+,20.0,test,Cc1ccc(N(Cc2ccc(C(=O)NCc3ccco3)cc2)S(C)(=O)=O)cc1C +545442,Cc1ccc(N(Cc2ccc(C(=O)NCc3ccco3)cc2)S(C)(=O)=O)cc1C,413.15295,[M+H]+,20.0,test,Cc1ccc(N(Cc2ccc(C(=O)NCc3ccco3)cc2)S(C)(=O)=O)cc1C +545443,Cc1ccc(N(Cc2ccc(C(=O)NCc3ccco3)cc2)S(C)(=O)=O)cc1C,413.15295,[M+H]+,60.0,test,Cc1ccc(N(Cc2ccc(C(=O)NCc3ccco3)cc2)S(C)(=O)=O)cc1C +545444,Cc1ccc(N(Cc2ccc(C(=O)NCc3ccco3)cc2)S(C)(=O)=O)cc1C,413.15295,[M+H]+,15.0,test,Cc1ccc(N(Cc2ccc(C(=O)NCc3ccco3)cc2)S(C)(=O)=O)cc1C +545445,Cc1ccc(N(Cc2ccc(C(=O)NCc3ccco3)cc2)S(C)(=O)=O)cc1C,413.15295,[M+H]+,20.0,test,Cc1ccc(N(Cc2ccc(C(=O)NCc3ccco3)cc2)S(C)(=O)=O)cc1C +545446,CCCc1cnc2c(c1SCC(=O)Nc1cc3c(cc1)OCCO3)c(=O)n(C)c(=O)n2C,455.13947,[M-H]-,20.0,test,CCCc1cnc2c(c1SCC(=O)Nc1ccc3c(c1)OCCO3)c(=O)n(C)c(=O)n2C +545447,CCCc1cnc2c(c1SCC(=O)Nc1cc3c(cc1)OCCO3)c(=O)n(C)c(=O)n2C,455.13947,[M-H]-,20.0,test,CCCc1cnc2c(c1SCC(=O)Nc1ccc3c(c1)OCCO3)c(=O)n(C)c(=O)n2C +545448,CCCc1cnc2c(c1SCC(=O)Nc1cc3c(cc1)OCCO3)c(=O)n(C)c(=O)n2C,455.13947,[M-H]-,60.0,test,CCCc1cnc2c(c1SCC(=O)Nc1ccc3c(c1)OCCO3)c(=O)n(C)c(=O)n2C +545449,CCCc1cnc2c(c1SCC(=O)Nc1cc3c(cc1)OCCO3)c(=O)n(C)c(=O)n2C,455.13947,[M-H]-,30.0,test,CCCc1cnc2c(c1SCC(=O)Nc1ccc3c(c1)OCCO3)c(=O)n(C)c(=O)n2C +545450,CCCc1cnc2c(c1SCC(=O)Nc1cc3c(cc1)OCCO3)c(=O)n(C)c(=O)n2C,455.13947,[M-H]-,20.0,test,CCCc1cnc2c(c1SCC(=O)Nc1ccc3c(c1)OCCO3)c(=O)n(C)c(=O)n2C +545451,CCCc1cnc2c(c1SCC(=O)Nc1cc3c(cc1)OCCO3)c(=O)n(C)c(=O)n2C,501.14494,[M+FA]-,30.0,test,CCCc1cnc2c(c1SCC(=O)Nc1ccc3c(c1)OCCO3)c(=O)n(C)c(=O)n2C +545452,CCCc1cnc2c(c1SCC(=O)Nc1cc3c(cc1)OCCO3)c(=O)n(C)c(=O)n2C,501.14494,[M+FA]-,30.0,test,CCCc1cnc2c(c1SCC(=O)Nc1ccc3c(c1)OCCO3)c(=O)n(C)c(=O)n2C +545453,CCCc1cnc2c(c1SCC(=O)Nc1cc3c(cc1)OCCO3)c(=O)n(C)c(=O)n2C,501.14494,[M+FA]-,20.0,test,CCCc1cnc2c(c1SCC(=O)Nc1ccc3c(c1)OCCO3)c(=O)n(C)c(=O)n2C +545454,CCCc1cnc2c(c1SCC(=O)Nc1cc3c(cc1)OCCO3)c(=O)n(C)c(=O)n2C,501.14494,[M+FA]-,60.0,test,CCCc1cnc2c(c1SCC(=O)Nc1ccc3c(c1)OCCO3)c(=O)n(C)c(=O)n2C +545455,CCCc1cnc2c(c1SCC(=O)Nc1cc3c(cc1)OCCO3)c(=O)n(C)c(=O)n2C,501.14494,[M+FA]-,30.0,test,CCCc1cnc2c(c1SCC(=O)Nc1ccc3c(c1)OCCO3)c(=O)n(C)c(=O)n2C +545456,CCCc1cnc2c(c1SCC(=O)Nc1cc3c(cc1)OCCO3)c(=O)n(C)c(=O)n2C,457.15402,[M+H]+,20.0,test,CCCc1cnc2c(c1SCC(=O)Nc1ccc3c(c1)OCCO3)c(=O)n(C)c(=O)n2C +545457,CCCc1cnc2c(c1SCC(=O)Nc1cc3c(cc1)OCCO3)c(=O)n(C)c(=O)n2C,457.15402,[M+H]+,20.0,test,CCCc1cnc2c(c1SCC(=O)Nc1ccc3c(c1)OCCO3)c(=O)n(C)c(=O)n2C +545458,CCCc1cnc2c(c1SCC(=O)Nc1cc3c(cc1)OCCO3)c(=O)n(C)c(=O)n2C,457.15402,[M+H]+,60.0,test,CCCc1cnc2c(c1SCC(=O)Nc1ccc3c(c1)OCCO3)c(=O)n(C)c(=O)n2C +545459,CCCc1cnc2c(c1SCC(=O)Nc1cc3c(cc1)OCCO3)c(=O)n(C)c(=O)n2C,457.15402,[M+H]+,30.0,test,CCCc1cnc2c(c1SCC(=O)Nc1ccc3c(c1)OCCO3)c(=O)n(C)c(=O)n2C +545460,CCCc1cnc2c(c1SCC(=O)Nc1cc3c(cc1)OCCO3)c(=O)n(C)c(=O)n2C,457.15402,[M+H]+,20.0,test,CCCc1cnc2c(c1SCC(=O)Nc1ccc3c(c1)OCCO3)c(=O)n(C)c(=O)n2C +545461,CCCc1cnc2c(c1SCC(=O)Nc1ccc3c(c1)OCCO3)c(=O)n(C)c(=O)n2C,455.13947,[M-H]-,20.0,test,CCCc1cnc2c(c1SCC(=O)Nc1ccc3c(c1)OCCO3)c(=O)n(C)c(=O)n2C +545462,CCCc1cnc2c(c1SCC(=O)Nc1ccc3c(c1)OCCO3)c(=O)n(C)c(=O)n2C,455.13947,[M-H]-,20.0,test,CCCc1cnc2c(c1SCC(=O)Nc1ccc3c(c1)OCCO3)c(=O)n(C)c(=O)n2C +545463,CCCc1cnc2c(c1SCC(=O)Nc1ccc3c(c1)OCCO3)c(=O)n(C)c(=O)n2C,455.13947,[M-H]-,60.0,test,CCCc1cnc2c(c1SCC(=O)Nc1ccc3c(c1)OCCO3)c(=O)n(C)c(=O)n2C +545464,CCCc1cnc2c(c1SCC(=O)Nc1ccc3c(c1)OCCO3)c(=O)n(C)c(=O)n2C,455.13947,[M-H]-,30.0,test,CCCc1cnc2c(c1SCC(=O)Nc1ccc3c(c1)OCCO3)c(=O)n(C)c(=O)n2C +545465,CCCc1cnc2c(c1SCC(=O)Nc1ccc3c(c1)OCCO3)c(=O)n(C)c(=O)n2C,455.13947,[M-H]-,20.0,test,CCCc1cnc2c(c1SCC(=O)Nc1ccc3c(c1)OCCO3)c(=O)n(C)c(=O)n2C +545466,CCCc1cnc2c(c1SCC(=O)Nc1ccc3c(c1)OCCO3)c(=O)n(C)c(=O)n2C,455.13947,[M-H]-,30.0,test,CCCc1cnc2c(c1SCC(=O)Nc1ccc3c(c1)OCCO3)c(=O)n(C)c(=O)n2C +545467,CCCc1cnc2c(c1SCC(=O)Nc1ccc3c(c1)OCCO3)c(=O)n(C)c(=O)n2C,455.13947,[M-H]-,60.0,test,CCCc1cnc2c(c1SCC(=O)Nc1ccc3c(c1)OCCO3)c(=O)n(C)c(=O)n2C +545468,CCCc1cnc2c(c1SCC(=O)Nc1ccc3c(c1)OCCO3)c(=O)n(C)c(=O)n2C,455.13947,[M-H]-,20.0,test,CCCc1cnc2c(c1SCC(=O)Nc1ccc3c(c1)OCCO3)c(=O)n(C)c(=O)n2C +545469,CCCc1cnc2c(c1SCC(=O)Nc1ccc3c(c1)OCCO3)c(=O)n(C)c(=O)n2C,457.15402,[M+H]+,20.0,test,CCCc1cnc2c(c1SCC(=O)Nc1ccc3c(c1)OCCO3)c(=O)n(C)c(=O)n2C +545470,CCCc1cnc2c(c1SCC(=O)Nc1ccc3c(c1)OCCO3)c(=O)n(C)c(=O)n2C,457.15402,[M+H]+,20.0,test,CCCc1cnc2c(c1SCC(=O)Nc1ccc3c(c1)OCCO3)c(=O)n(C)c(=O)n2C +545471,CCCc1cnc2c(c1SCC(=O)Nc1ccc3c(c1)OCCO3)c(=O)n(C)c(=O)n2C,457.15402,[M+H]+,60.0,test,CCCc1cnc2c(c1SCC(=O)Nc1ccc3c(c1)OCCO3)c(=O)n(C)c(=O)n2C +545472,CCCc1cnc2c(c1SCC(=O)Nc1ccc3c(c1)OCCO3)c(=O)n(C)c(=O)n2C,457.15402,[M+H]+,30.0,test,CCCc1cnc2c(c1SCC(=O)Nc1ccc3c(c1)OCCO3)c(=O)n(C)c(=O)n2C +545473,CCCc1cnc2c(c1SCC(=O)Nc1ccc3c(c1)OCCO3)c(=O)n(C)c(=O)n2C,457.15402,[M+H]+,20.0,test,CCCc1cnc2c(c1SCC(=O)Nc1ccc3c(c1)OCCO3)c(=O)n(C)c(=O)n2C +545474,CCCc1cnc2c(c1SCC(=O)Nc1ccc3c(c1)OCCO3)c(=O)n(C)c(=O)n2C,457.15402,[M+H]+,30.0,test,CCCc1cnc2c(c1SCC(=O)Nc1ccc3c(c1)OCCO3)c(=O)n(C)c(=O)n2C +545475,CCCc1cnc2c(c1SCC(=O)Nc1ccc3c(c1)OCCO3)c(=O)n(C)c(=O)n2C,457.15402,[M+H]+,60.0,test,CCCc1cnc2c(c1SCC(=O)Nc1ccc3c(c1)OCCO3)c(=O)n(C)c(=O)n2C +545476,CCCc1cnc2c(c1SCC(=O)Nc1ccc3c(c1)OCCO3)c(=O)n(C)c(=O)n2C,457.15402,[M+H]+,20.0,test,CCCc1cnc2c(c1SCC(=O)Nc1ccc3c(c1)OCCO3)c(=O)n(C)c(=O)n2C +545477,NC[C@@H]1CN(Cc2csc(-c3ccc(C(N)=O)cc3)n2)C[C@H]1c1ccccc1,393.17436,[M+H]+,20.0,test,NC[C@@H]1CN(Cc2csc(-c3ccc(C(N)=O)cc3)n2)C[C@H]1c1ccccc1 +545478,NC[C@@H]1CN(Cc2csc(-c3ccc(C(N)=O)cc3)n2)C[C@H]1c1ccccc1,393.17436,[M+H]+,20.0,test,NC[C@@H]1CN(Cc2csc(-c3ccc(C(N)=O)cc3)n2)C[C@H]1c1ccccc1 +545479,NC[C@@H]1CN(Cc2csc(-c3ccc(C(N)=O)cc3)n2)C[C@H]1c1ccccc1,393.17436,[M+H]+,60.0,test,NC[C@@H]1CN(Cc2csc(-c3ccc(C(N)=O)cc3)n2)C[C@H]1c1ccccc1 +545480,NC[C@@H]1CN(Cc2csc(-c3ccc(C(N)=O)cc3)n2)C[C@H]1c1ccccc1,393.17436,[M+H]+,20.0,test,NC[C@@H]1CN(Cc2csc(-c3ccc(C(N)=O)cc3)n2)C[C@H]1c1ccccc1 +545481,NC[C@@H]1CN(Cc2csc(-c3ccc(C(N)=O)cc3)n2)C[C@H]1c1ccccc1,393.17436,[M+H]+,45.0,test,NC[C@@H]1CN(Cc2csc(-c3ccc(C(N)=O)cc3)n2)C[C@H]1c1ccccc1 +545482,NC[C@@H]1CN(Cc2csc(-c3ccc(C(N)=O)cc3)n2)C[C@H]1c1ccccc1,393.17436,[M+H]+,60.0,test,NC[C@@H]1CN(Cc2csc(-c3ccc(C(N)=O)cc3)n2)C[C@H]1c1ccccc1 +545483,NC[C@@H]1CN(Cc2csc(-c3ccc(C(N)=O)cc3)n2)C[C@H]1c1ccccc1,393.17436,[M+H]+,20.0,test,NC[C@@H]1CN(Cc2csc(-c3ccc(C(N)=O)cc3)n2)C[C@H]1c1ccccc1 +545484,NC[C@@H]1CN(Cc2csc(-c3ccc(C(N)=O)cc3)n2)C[C@H]1c1ccccc1,393.17436,[M+H]+,45.0,test,NC[C@@H]1CN(Cc2csc(-c3ccc(C(N)=O)cc3)n2)C[C@H]1c1ccccc1 +545485,Cc1cc(N2CCCCC2)cc(C)c1-c1csc(NC(=O)c2ccncc2)n1,391.15981,[M-H]-,20.0,test,Cc1cc(N2CCCCC2)cc(C)c1-c1csc(NC(=O)c2ccncc2)n1 +545486,Cc1cc(N2CCCCC2)cc(C)c1-c1csc(NC(=O)c2ccncc2)n1,391.15981,[M-H]-,20.0,test,Cc1cc(N2CCCCC2)cc(C)c1-c1csc(NC(=O)c2ccncc2)n1 +545487,Cc1cc(N2CCCCC2)cc(C)c1-c1csc(NC(=O)c2ccncc2)n1,391.15981,[M-H]-,60.0,test,Cc1cc(N2CCCCC2)cc(C)c1-c1csc(NC(=O)c2ccncc2)n1 +545488,Cc1cc(N2CCCCC2)cc(C)c1-c1csc(NC(=O)c2ccncc2)n1,391.15981,[M-H]-,20.0,test,Cc1cc(N2CCCCC2)cc(C)c1-c1csc(NC(=O)c2ccncc2)n1 +545489,Cc1cc(N2CCCCC2)cc(C)c1-c1csc(NC(=O)c2ccncc2)n1,391.15981,[M-H]-,60.0,test,Cc1cc(N2CCCCC2)cc(C)c1-c1csc(NC(=O)c2ccncc2)n1 +545490,Cc1cc(N2CCCCC2)cc(C)c1-c1csc(NC(=O)c2ccncc2)n1,393.17436,[M+H]+,20.0,test,Cc1cc(N2CCCCC2)cc(C)c1-c1csc(NC(=O)c2ccncc2)n1 +545491,Cc1cc(N2CCCCC2)cc(C)c1-c1csc(NC(=O)c2ccncc2)n1,393.17436,[M+H]+,20.0,test,Cc1cc(N2CCCCC2)cc(C)c1-c1csc(NC(=O)c2ccncc2)n1 +545492,Cc1cc(N2CCCCC2)cc(C)c1-c1csc(NC(=O)c2ccncc2)n1,393.17436,[M+H]+,60.0,test,Cc1cc(N2CCCCC2)cc(C)c1-c1csc(NC(=O)c2ccncc2)n1 +545493,Cc1cc(N2CCCCC2)cc(C)c1-c1csc(NC(=O)c2ccncc2)n1,393.17436,[M+H]+,20.0,test,Cc1cc(N2CCCCC2)cc(C)c1-c1csc(NC(=O)c2ccncc2)n1 +545494,Cc1cc(N2CCCCC2)cc(C)c1-c1csc(NC(=O)c2ccncc2)n1,393.17436,[M+H]+,45.0,test,Cc1cc(N2CCCCC2)cc(C)c1-c1csc(NC(=O)c2ccncc2)n1 +545495,Cc1ccccc1CNC(=O)C1(C)CCCN(C(=O)c2ccccc2Br)C1,473.10814,[M+FA]-,20.0,test,Cc1ccccc1CNC(=O)C1(C)CCCN(C(=O)c2ccccc2Br)C1 +545496,Cc1ccccc1CNC(=O)C1(C)CCCN(C(=O)c2ccccc2Br)C1,473.10814,[M+FA]-,20.0,test,Cc1ccccc1CNC(=O)C1(C)CCCN(C(=O)c2ccccc2Br)C1 +545497,Cc1ccccc1CNC(=O)C1(C)CCCN(C(=O)c2ccccc2Br)C1,473.10814,[M+FA]-,60.0,test,Cc1ccccc1CNC(=O)C1(C)CCCN(C(=O)c2ccccc2Br)C1 +545498,Cc1ccccc1CNC(=O)C1(C)CCCN(C(=O)c2ccccc2Br)C1,473.10814,[M+FA]-,15.0,test,Cc1ccccc1CNC(=O)C1(C)CCCN(C(=O)c2ccccc2Br)C1 +545499,Cc1ccccc1CNC(=O)C1(C)CCCN(C(=O)c2ccccc2Br)C1,473.10814,[M+FA]-,20.0,test,Cc1ccccc1CNC(=O)C1(C)CCCN(C(=O)c2ccccc2Br)C1 +545500,Cc1ccccc1CNC(=O)C1(C)CCCN(C(=O)c2ccccc2Br)C1,429.11722,[M+H]+,20.0,test,Cc1ccccc1CNC(=O)C1(C)CCCN(C(=O)c2ccccc2Br)C1 +545501,Cc1ccccc1CNC(=O)C1(C)CCCN(C(=O)c2ccccc2Br)C1,429.11722,[M+H]+,20.0,test,Cc1ccccc1CNC(=O)C1(C)CCCN(C(=O)c2ccccc2Br)C1 +545502,Cc1ccccc1CNC(=O)C1(C)CCCN(C(=O)c2ccccc2Br)C1,429.11722,[M+H]+,30.0,test,Cc1ccccc1CNC(=O)C1(C)CCCN(C(=O)c2ccccc2Br)C1 +545503,Cc1ccccc1CNC(=O)C1(C)CCCN(C(=O)c2ccccc2Br)C1,429.11722,[M+H]+,60.0,test,Cc1ccccc1CNC(=O)C1(C)CCCN(C(=O)c2ccccc2Br)C1 +545504,Cc1ccccc1CNC(=O)C1(C)CCCN(C(=O)c2ccccc2Br)C1,429.11722,[M+H]+,15.0,test,Cc1ccccc1CNC(=O)C1(C)CCCN(C(=O)c2ccccc2Br)C1 +545505,Cc1ccccc1CNC(=O)C1(C)CCCN(C(=O)c2ccccc2Br)C1,429.11722,[M+H]+,20.0,test,Cc1ccccc1CNC(=O)C1(C)CCCN(C(=O)c2ccccc2Br)C1 +545506,Cc1ccccc1CNC(=O)C1(C)CCCN(C(=O)c2ccccc2Br)C1,429.11722,[M+H]+,60.0,test,Cc1ccccc1CNC(=O)C1(C)CCCN(C(=O)c2ccccc2Br)C1 +545507,Cc1ccccc1CNC(=O)C1(C)CCCN(C(=O)c2ccccc2Br)C1,429.11722,[M+H]+,20.0,test,Cc1ccccc1CNC(=O)C1(C)CCCN(C(=O)c2ccccc2Br)C1 +545508,Cc1ccc(CNC(=O)C2(C)CCCN(C(=O)c3cccc(Br)c3)C2)cc1,429.11722,[M+H]+,20.0,test,Cc1ccc(CNC(=O)C2(C)CCCN(C(=O)c3cccc(Br)c3)C2)cc1 +545509,Cc1ccc(CNC(=O)C2(C)CCCN(C(=O)c3cccc(Br)c3)C2)cc1,429.11722,[M+H]+,20.0,test,Cc1ccc(CNC(=O)C2(C)CCCN(C(=O)c3cccc(Br)c3)C2)cc1 +545510,Cc1ccc(CNC(=O)C2(C)CCCN(C(=O)c3cccc(Br)c3)C2)cc1,429.11722,[M+H]+,60.0,test,Cc1ccc(CNC(=O)C2(C)CCCN(C(=O)c3cccc(Br)c3)C2)cc1 +545511,Cc1ccc(CNC(=O)C2(C)CCCN(C(=O)c3cccc(Br)c3)C2)cc1,429.11722,[M+H]+,30.0,test,Cc1ccc(CNC(=O)C2(C)CCCN(C(=O)c3cccc(Br)c3)C2)cc1 +545512,Cc1ccc(CNC(=O)C2(C)CCCN(C(=O)c3cccc(Br)c3)C2)cc1,429.11722,[M+H]+,20.0,test,Cc1ccc(CNC(=O)C2(C)CCCN(C(=O)c3cccc(Br)c3)C2)cc1 +545513,Cc1ccc(CNC(=O)C2(C)CCCN(C(=O)c3cccc(Br)c3)C2)cc1,429.11722,[M+H]+,60.0,test,Cc1ccc(CNC(=O)C2(C)CCCN(C(=O)c3cccc(Br)c3)C2)cc1 +545514,Cc1ccc(CNC(=O)C2(C)CCCN(C(=O)c3cccc(Br)c3)C2)cc1,429.11722,[M+H]+,30.0,test,Cc1ccc(CNC(=O)C2(C)CCCN(C(=O)c3cccc(Br)c3)C2)cc1 +545515,Cc1ccc(CNC(=O)C2(C)CCCN(C(=O)c3cccc(Br)c3)C2)cc1,429.11722,[M+H]+,20.0,test,Cc1ccc(CNC(=O)C2(C)CCCN(C(=O)c3cccc(Br)c3)C2)cc1 +545516,CN(CC(=O)NC1CCN(Cc2ccccc2)CC1)c1nc2c(Cl)cccc2s1,429.15104,[M+H]+,20.0,test,CN(CC(=O)NC1CCN(Cc2ccccc2)CC1)c1nc2c(Cl)cccc2s1 +545517,CN(CC(=O)NC1CCN(Cc2ccccc2)CC1)c1nc2c(Cl)cccc2s1,429.15104,[M+H]+,20.0,test,CN(CC(=O)NC1CCN(Cc2ccccc2)CC1)c1nc2c(Cl)cccc2s1 +545518,CN(CC(=O)NC1CCN(Cc2ccccc2)CC1)c1nc2c(Cl)cccc2s1,429.15104,[M+H]+,45.0,test,CN(CC(=O)NC1CCN(Cc2ccccc2)CC1)c1nc2c(Cl)cccc2s1 +545519,CN(CC(=O)NC1CCN(Cc2ccccc2)CC1)c1nc2c(Cl)cccc2s1,429.15104,[M+H]+,60.0,test,CN(CC(=O)NC1CCN(Cc2ccccc2)CC1)c1nc2c(Cl)cccc2s1 +545520,CN(CC(=O)NC1CCN(Cc2ccccc2)CC1)c1nc2c(Cl)cccc2s1,429.15104,[M+H]+,20.0,test,CN(CC(=O)NC1CCN(Cc2ccccc2)CC1)c1nc2c(Cl)cccc2s1 +545521,CN(CC(=O)NC1CCN(Cc2ccccc2)CC1)c1nc2c(Cl)cccc2s1,429.15104,[M+H]+,60.0,test,CN(CC(=O)NC1CCN(Cc2ccccc2)CC1)c1nc2c(Cl)cccc2s1 +545522,CN(CC(=O)NC1CCN(Cc2ccccc2)CC1)c1nc2c(Cl)cccc2s1,429.15104,[M+H]+,45.0,test,CN(CC(=O)NC1CCN(Cc2ccccc2)CC1)c1nc2c(Cl)cccc2s1 +545523,CN(CC(=O)NC1CCN(Cc2ccccc2)CC1)c1nc2c(Cl)cccc2s1,429.15104,[M+H]+,20.0,test,CN(CC(=O)NC1CCN(Cc2ccccc2)CC1)c1nc2c(Cl)cccc2s1 +545524,COc1c(Nc2ncc(Cl)c(Nc3ccccc3NS(C)(=O)=O)n2)ccc(N2CCOCC2)c1,503.12738,[M-H]-,20.0,test,COc1cc(N2CCOCC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2NS(C)(=O)=O)n1 +545525,COc1c(Nc2ncc(Cl)c(Nc3ccccc3NS(C)(=O)=O)n2)ccc(N2CCOCC2)c1,503.12738,[M-H]-,20.0,test,COc1cc(N2CCOCC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2NS(C)(=O)=O)n1 +545526,COc1c(Nc2ncc(Cl)c(Nc3ccccc3NS(C)(=O)=O)n2)ccc(N2CCOCC2)c1,503.12738,[M-H]-,60.0,test,COc1cc(N2CCOCC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2NS(C)(=O)=O)n1 +545527,COc1c(Nc2ncc(Cl)c(Nc3ccccc3NS(C)(=O)=O)n2)ccc(N2CCOCC2)c1,503.12738,[M-H]-,20.0,test,COc1cc(N2CCOCC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2NS(C)(=O)=O)n1 +545528,COc1c(Nc2ncc(Cl)c(Nc3ccccc3NS(C)(=O)=O)n2)ccc(N2CCOCC2)c1,503.12738,[M-H]-,45.0,test,COc1cc(N2CCOCC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2NS(C)(=O)=O)n1 +545529,COc1c(Nc2ncc(Cl)c(Nc3ccccc3NS(C)(=O)=O)n2)ccc(N2CCOCC2)c1,503.12738,[M-H]-,60.0,test,COc1cc(N2CCOCC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2NS(C)(=O)=O)n1 +545530,COc1c(Nc2ncc(Cl)c(Nc3ccccc3NS(C)(=O)=O)n2)ccc(N2CCOCC2)c1,503.12738,[M-H]-,20.0,test,COc1cc(N2CCOCC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2NS(C)(=O)=O)n1 +545531,COc1c(Nc2ncc(Cl)c(Nc3ccccc3NS(C)(=O)=O)n2)ccc(N2CCOCC2)c1,503.12738,[M-H]-,45.0,test,COc1cc(N2CCOCC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2NS(C)(=O)=O)n1 +545532,COc1c(Nc2ncc(Cl)c(Nc3ccccc3NS(C)(=O)=O)n2)ccc(N2CCOCC2)c1,505.14193,[M+H]+,20.0,test,COc1cc(N2CCOCC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2NS(C)(=O)=O)n1 +545533,COc1c(Nc2ncc(Cl)c(Nc3ccccc3NS(C)(=O)=O)n2)ccc(N2CCOCC2)c1,505.14193,[M+H]+,20.0,test,COc1cc(N2CCOCC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2NS(C)(=O)=O)n1 +545534,COc1c(Nc2ncc(Cl)c(Nc3ccccc3NS(C)(=O)=O)n2)ccc(N2CCOCC2)c1,505.14193,[M+H]+,60.0,test,COc1cc(N2CCOCC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2NS(C)(=O)=O)n1 +545535,COc1c(Nc2ncc(Cl)c(Nc3ccccc3NS(C)(=O)=O)n2)ccc(N2CCOCC2)c1,505.14193,[M+H]+,20.0,test,COc1cc(N2CCOCC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2NS(C)(=O)=O)n1 +545536,COc1c(Nc2ncc(Cl)c(Nc3ccccc3NS(C)(=O)=O)n2)ccc(N2CCOCC2)c1,505.14193,[M+H]+,45.0,test,COc1cc(N2CCOCC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2NS(C)(=O)=O)n1 +545537,COc1c(Nc2ncc(Cl)c(Nc3ccccc3NS(C)(=O)=O)n2)ccc(N2CCOCC2)c1,505.14193,[M+H]+,60.0,test,COc1cc(N2CCOCC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2NS(C)(=O)=O)n1 +545538,COc1c(Nc2ncc(Cl)c(Nc3ccccc3NS(C)(=O)=O)n2)ccc(N2CCOCC2)c1,505.14193,[M+H]+,20.0,test,COc1cc(N2CCOCC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2NS(C)(=O)=O)n1 +545539,COc1c(Nc2ncc(Cl)c(Nc3ccccc3NS(C)(=O)=O)n2)ccc(N2CCOCC2)c1,505.14193,[M+H]+,45.0,test,COc1cc(N2CCOCC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2NS(C)(=O)=O)n1 +545540,CCOc1ccc(Cc2c(Cl)ccc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)c2)cc1,481.12708,[M+FA]-,20.0,test,CCOc1ccc(Cc2cc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1 +545541,CCOc1ccc(Cc2c(Cl)ccc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)c2)cc1,481.12708,[M+FA]-,20.0,test,CCOc1ccc(Cc2cc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1 +545542,CCOc1ccc(Cc2c(Cl)ccc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)c2)cc1,481.12708,[M+FA]-,60.0,test,CCOc1ccc(Cc2cc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1 +545543,CCOc1ccc(Cc2c(Cl)ccc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)c2)cc1,481.12708,[M+FA]-,15.0,test,CCOc1ccc(Cc2cc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1 +545544,CCOc1ccc(Cc2c(Cl)ccc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)c2)cc1,481.12708,[M+FA]-,20.0,test,CCOc1ccc(Cc2cc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1 +545545,CCOc1ccc(Cc2c(Cl)ccc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)c2)cc1,471.09828,[M+Cl]-,20.0,test,CCOc1ccc(Cc2cc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1 +545546,CCOc1ccc(Cc2c(Cl)ccc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)c2)cc1,471.09828,[M+Cl]-,15.0,test,CCOc1ccc(Cc2cc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1 +545547,CCOc1ccc(Cc2c(Cl)ccc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)c2)cc1,471.09828,[M+Cl]-,20.0,test,CCOc1ccc(Cc2cc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1 +545548,CCOc1ccc(Cc2c(Cl)ccc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)c2)cc1,481.12708,[M+FA]-,20.0,test,CCOc1ccc(Cc2cc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1 +545549,CCOc1ccc(Cc2c(Cl)ccc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)c2)cc1,481.12708,[M+FA]-,20.0,test,CCOc1ccc(Cc2cc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1 +545550,CCOc1ccc(Cc2c(Cl)ccc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)c2)cc1,481.12708,[M+FA]-,60.0,test,CCOc1ccc(Cc2cc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1 +545551,CCOc1ccc(Cc2c(Cl)ccc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)c2)cc1,481.12708,[M+FA]-,15.0,test,CCOc1ccc(Cc2cc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1 +545552,CCOc1ccc(Cc2c(Cl)ccc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)c2)cc1,481.12708,[M+FA]-,20.0,test,CCOc1ccc(Cc2cc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1 +545553,CCOc1ccc(Cc2c(Cl)ccc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)c2)cc1,481.12708,[M+FA]-,60.0,test,CCOc1ccc(Cc2cc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1 +545554,CCOc1ccc(Cc2c(Cl)ccc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)c2)cc1,481.12708,[M+FA]-,15.0,test,CCOc1ccc(Cc2cc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1 +545555,CCOc1ccc(Cc2c(Cl)ccc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)c2)cc1,481.12708,[M+FA]-,20.0,test,CCOc1ccc(Cc2cc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1 +545556,CCOc1ccc(Cc2c(Cl)ccc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)c2)cc1,437.13616,[M+H]+,20.0,test,CCOc1ccc(Cc2cc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1 +545557,CCOc1ccc(Cc2c(Cl)ccc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)c2)cc1,437.13616,[M+H]+,20.0,test,CCOc1ccc(Cc2cc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1 +545558,CCOc1ccc(Cc2c(Cl)ccc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)c2)cc1,437.13616,[M+H]+,60.0,test,CCOc1ccc(Cc2cc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1 +545559,CCOc1ccc(Cc2c(Cl)ccc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)c2)cc1,437.13616,[M+H]+,20.0,test,CCOc1ccc(Cc2cc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1 +545560,CCOc1ccc(Cc2c(Cl)ccc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)c2)cc1,437.13616,[M+H]+,45.0,test,CCOc1ccc(Cc2cc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1 +545561,CCOc1ccc(Cc2c(Cl)ccc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)c2)cc1,481.12708,[M+FA]-,20.0,test,CCOc1ccc(Cc2cc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1 +545562,CCOc1ccc(Cc2c(Cl)ccc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)c2)cc1,481.12708,[M+FA]-,20.0,test,CCOc1ccc(Cc2cc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1 +545563,CCOc1ccc(Cc2c(Cl)ccc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)c2)cc1,481.12708,[M+FA]-,60.0,test,CCOc1ccc(Cc2cc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1 +545564,CCOc1ccc(Cc2c(Cl)ccc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)c2)cc1,481.12708,[M+FA]-,15.0,test,CCOc1ccc(Cc2cc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1 +545565,CCOc1ccc(Cc2c(Cl)ccc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)c2)cc1,481.12708,[M+FA]-,20.0,test,CCOc1ccc(Cc2cc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1 +545566,CCOc1ccc(Cc2c(Cl)ccc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)c2)cc1,481.12708,[M+FA]-,60.0,test,CCOc1ccc(Cc2cc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1 +545567,CCOc1ccc(Cc2c(Cl)ccc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)c2)cc1,481.12708,[M+FA]-,15.0,test,CCOc1ccc(Cc2cc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1 +545568,CCOc1ccc(Cc2c(Cl)ccc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)c2)cc1,481.12708,[M+FA]-,20.0,test,CCOc1ccc(Cc2cc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1 +545569,CCOc1ccc(Cc2c(Cl)ccc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)c2)cc1,471.09828,[M+Cl]-,20.0,test,CCOc1ccc(Cc2cc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1 +545570,CCOc1ccc(Cc2c(Cl)ccc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)c2)cc1,471.09828,[M+Cl]-,20.0,test,CCOc1ccc(Cc2cc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1 +545571,CCOc1ccc(Cc2c(Cl)ccc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)c2)cc1,471.09828,[M+Cl]-,15.0,test,CCOc1ccc(Cc2cc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1 +545572,CCOc1ccc(Cc2c(Cl)ccc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)c2)cc1,471.09828,[M+Cl]-,20.0,test,CCOc1ccc(Cc2cc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1 +545573,CCOc1ccc(Cc2c(Cl)ccc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)c2)cc1,481.12708,[M+FA]-,20.0,test,CCOc1ccc(Cc2cc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1 +545574,CCOc1ccc(Cc2c(Cl)ccc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)c2)cc1,481.12708,[M+FA]-,20.0,test,CCOc1ccc(Cc2cc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1 +545575,CCOc1ccc(Cc2c(Cl)ccc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)c2)cc1,481.12708,[M+FA]-,60.0,test,CCOc1ccc(Cc2cc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1 +545576,CCOc1ccc(Cc2c(Cl)ccc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)c2)cc1,481.12708,[M+FA]-,15.0,test,CCOc1ccc(Cc2cc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1 +545577,CCOc1ccc(Cc2c(Cl)ccc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)c2)cc1,481.12708,[M+FA]-,20.0,test,CCOc1ccc(Cc2cc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1 +545578,CCOc1ccc(Cc2c(Cl)ccc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)c2)cc1,481.12708,[M+FA]-,60.0,test,CCOc1ccc(Cc2cc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1 +545579,CCOc1ccc(Cc2c(Cl)ccc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)c2)cc1,481.12708,[M+FA]-,15.0,test,CCOc1ccc(Cc2cc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1 +545580,CCOc1ccc(Cc2c(Cl)ccc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)c2)cc1,481.12708,[M+FA]-,20.0,test,CCOc1ccc(Cc2cc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1 +545581,CCOc1ccc(Cc2c(Cl)ccc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)c2)cc1,437.13616,[M+H]+,20.0,test,CCOc1ccc(Cc2cc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1 +545582,CCOc1ccc(Cc2c(Cl)ccc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)c2)cc1,437.13616,[M+H]+,20.0,test,CCOc1ccc(Cc2cc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1 +545583,CCOc1ccc(Cc2c(Cl)ccc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)c2)cc1,437.13616,[M+H]+,60.0,test,CCOc1ccc(Cc2cc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1 +545584,CCOc1ccc(Cc2c(Cl)ccc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)c2)cc1,437.13616,[M+H]+,30.0,test,CCOc1ccc(Cc2cc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1 +545585,CCOc1ccc(Cc2c(Cl)ccc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)c2)cc1,437.13616,[M+H]+,20.0,test,CCOc1ccc(Cc2cc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1 +545586,CCOc1ccc(Cc2c(Cl)ccc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)c2)cc1,454.1627,[M+NH4]+,20.0,test,CCOc1ccc(Cc2cc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1 +545587,CCOc1ccc(Cc2c(Cl)ccc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)c2)cc1,454.1627,[M+NH4]+,20.0,test,CCOc1ccc(Cc2cc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1 +545588,CCOc1ccc(Cc2c(Cl)ccc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)c2)cc1,454.1627,[M+NH4]+,60.0,test,CCOc1ccc(Cc2cc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1 +545589,CCOc1ccc(Cc2c(Cl)ccc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)c2)cc1,454.1627,[M+NH4]+,20.0,test,CCOc1ccc(Cc2cc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1 +545590,CCOc1ccc(Cc2c(Cl)ccc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)c2)cc1,454.1627,[M+NH4]+,45.0,test,CCOc1ccc(Cc2cc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1 +545591,COc1ccc(CCNC(=O)N2CCC3CN(c4ccc(C(F)(F)F)cn4)CC32)cc1,479.19116,[M+FA]-,15.0,test,COc1ccc(CCNC(=O)N2CCC3CN(c4ccc(C(F)(F)F)cn4)CC32)cc1 +545592,COc1ccc(CCNC(=O)N2CCC3CN(c4ccc(C(F)(F)F)cn4)CC32)cc1,479.19116,[M+FA]-,60.0,test,COc1ccc(CCNC(=O)N2CCC3CN(c4ccc(C(F)(F)F)cn4)CC32)cc1 +545593,COc1ccc(CCNC(=O)N2CCC3CN(c4ccc(C(F)(F)F)cn4)CC32)cc1,479.19116,[M+FA]-,20.0,test,COc1ccc(CCNC(=O)N2CCC3CN(c4ccc(C(F)(F)F)cn4)CC32)cc1 +545594,COc1ccc(CCNC(=O)N2CCC3CN(c4ccc(C(F)(F)F)cn4)CC32)cc1,435.20024,[M+H]+,20.0,test,COc1ccc(CCNC(=O)N2CCC3CN(c4ccc(C(F)(F)F)cn4)CC32)cc1 +545595,COc1ccc(CCNC(=O)N2CCC3CN(c4ccc(C(F)(F)F)cn4)CC32)cc1,435.20024,[M+H]+,20.0,test,COc1ccc(CCNC(=O)N2CCC3CN(c4ccc(C(F)(F)F)cn4)CC32)cc1 +545596,COc1ccc(CCNC(=O)N2CCC3CN(c4ccc(C(F)(F)F)cn4)CC32)cc1,435.20024,[M+H]+,60.0,test,COc1ccc(CCNC(=O)N2CCC3CN(c4ccc(C(F)(F)F)cn4)CC32)cc1 +545597,COc1ccc(CCNC(=O)N2CCC3CN(c4ccc(C(F)(F)F)cn4)CC32)cc1,435.20024,[M+H]+,30.0,test,COc1ccc(CCNC(=O)N2CCC3CN(c4ccc(C(F)(F)F)cn4)CC32)cc1 +545598,COc1ccc(CCNC(=O)N2CCC3CN(c4ccc(C(F)(F)F)cn4)CC32)cc1,435.20024,[M+H]+,20.0,test,COc1ccc(CCNC(=O)N2CCC3CN(c4ccc(C(F)(F)F)cn4)CC32)cc1 +545599,COc1ccc(CCNC(=O)N2CCC3CN(c4ccc(C(F)(F)F)cn4)CC32)cc1,435.20024,[M+H]+,30.0,test,COc1ccc(CCNC(=O)N2CCC3CN(c4ccc(C(F)(F)F)cn4)CC32)cc1 +545600,COc1ccc(CCNC(=O)N2CCC3CN(c4ccc(C(F)(F)F)cn4)CC32)cc1,435.20024,[M+H]+,60.0,test,COc1ccc(CCNC(=O)N2CCC3CN(c4ccc(C(F)(F)F)cn4)CC32)cc1 +545601,COc1ccc(CCNC(=O)N2CCC3CN(c4ccc(C(F)(F)F)cn4)CC32)cc1,435.20024,[M+H]+,20.0,test,COc1ccc(CCNC(=O)N2CCC3CN(c4ccc(C(F)(F)F)cn4)CC32)cc1 +545602,Cc1cc(N2CCN(CCc3nc4ccccc4cc3)CC2)ccc1,332.21212,[M+H]+,20.0,test,Cc1cccc(N2CCN(CCc3ccc4ccccc4n3)CC2)c1 +545603,Cc1cc(N2CCN(CCc3nc4ccccc4cc3)CC2)ccc1,332.21212,[M+H]+,20.0,test,Cc1cccc(N2CCN(CCc3ccc4ccccc4n3)CC2)c1 +545604,Cc1cc(N2CCN(CCc3nc4ccccc4cc3)CC2)ccc1,332.21212,[M+H]+,60.0,test,Cc1cccc(N2CCN(CCc3ccc4ccccc4n3)CC2)c1 +545605,Cc1cc(N2CCN(CCc3nc4ccccc4cc3)CC2)ccc1,332.21212,[M+H]+,30.0,test,Cc1cccc(N2CCN(CCc3ccc4ccccc4n3)CC2)c1 +545606,Cc1cc(N2CCN(CCc3nc4ccccc4cc3)CC2)ccc1,332.21212,[M+H]+,20.0,test,Cc1cccc(N2CCN(CCc3ccc4ccccc4n3)CC2)c1 +545607,Cc1cc(N2CCN(CCc3nc4ccccc4cc3)CC2)ccc1,332.21212,[M+H]+,60.0,test,Cc1cccc(N2CCN(CCc3ccc4ccccc4n3)CC2)c1 +545608,Cc1cc(N2CCN(CCc3nc4ccccc4cc3)CC2)ccc1,332.21212,[M+H]+,30.0,test,Cc1cccc(N2CCN(CCc3ccc4ccccc4n3)CC2)c1 +545609,Cc1cc(N2CCN(CCc3nc4ccccc4cc3)CC2)ccc1,332.21212,[M+H]+,20.0,test,Cc1cccc(N2CCN(CCc3ccc4ccccc4n3)CC2)c1 +545610,COCCOC(=O)c1c(C)oc2c1cc(NS(=O)(=O)c1c(C)cc(C)cc1C)cc2,430.13298,[M-H]-,20.0,test,COCCOC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3c(C)cc(C)cc3C)cc12 +545611,COCCOC(=O)c1c(C)oc2c1cc(NS(=O)(=O)c1c(C)cc(C)cc1C)cc2,430.13298,[M-H]-,20.0,test,COCCOC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3c(C)cc(C)cc3C)cc12 +545612,COCCOC(=O)c1c(C)oc2c1cc(NS(=O)(=O)c1c(C)cc(C)cc1C)cc2,430.13298,[M-H]-,60.0,test,COCCOC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3c(C)cc(C)cc3C)cc12 +545613,COCCOC(=O)c1c(C)oc2c1cc(NS(=O)(=O)c1c(C)cc(C)cc1C)cc2,430.13298,[M-H]-,20.0,test,COCCOC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3c(C)cc(C)cc3C)cc12 +545614,COCCOC(=O)c1c(C)oc2c1cc(NS(=O)(=O)c1c(C)cc(C)cc1C)cc2,430.13298,[M-H]-,45.0,test,COCCOC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3c(C)cc(C)cc3C)cc12 +545615,COCCOC(=O)c1c(C)oc2c1cc(NS(=O)(=O)c1c(C)cc(C)cc1C)cc2,432.14754,[M+H]+,20.0,test,COCCOC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3c(C)cc(C)cc3C)cc12 +545616,COCCOC(=O)c1c(C)oc2c1cc(NS(=O)(=O)c1c(C)cc(C)cc1C)cc2,432.14754,[M+H]+,20.0,test,COCCOC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3c(C)cc(C)cc3C)cc12 +545617,COCCOC(=O)c1c(C)oc2c1cc(NS(=O)(=O)c1c(C)cc(C)cc1C)cc2,432.14754,[M+H]+,60.0,test,COCCOC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3c(C)cc(C)cc3C)cc12 +545618,COCCOC(=O)c1c(C)oc2c1cc(NS(=O)(=O)c1c(C)cc(C)cc1C)cc2,432.14754,[M+H]+,15.0,test,COCCOC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3c(C)cc(C)cc3C)cc12 +545619,COCCOC(=O)c1c(C)oc2c1cc(NS(=O)(=O)c1c(C)cc(C)cc1C)cc2,432.14754,[M+H]+,20.0,test,COCCOC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3c(C)cc(C)cc3C)cc12 +545620,CC/C=C\[C@H](O)[C@H](O)C1=C(C)C(=O)[C@]2(O1)C(=O)N[C@@](OC)(C(=O)c1ccccc1)[C@@H]2O,430.15074,[M-H]-,20.0,test,CC/C=C\[C@H](O)[C@H](O)C1=C(C)C(=O)[C@]2(O1)C(=O)N[C@@](OC)(C(=O)c1ccccc1)[C@@H]2O +545621,CC/C=C\[C@H](O)[C@H](O)C1=C(C)C(=O)[C@]2(O1)C(=O)N[C@@](OC)(C(=O)c1ccccc1)[C@@H]2O,430.15074,[M-H]-,20.0,test,CC/C=C\[C@H](O)[C@H](O)C1=C(C)C(=O)[C@]2(O1)C(=O)N[C@@](OC)(C(=O)c1ccccc1)[C@@H]2O +545622,CC/C=C\[C@H](O)[C@H](O)C1=C(C)C(=O)[C@]2(O1)C(=O)N[C@@](OC)(C(=O)c1ccccc1)[C@@H]2O,430.15074,[M-H]-,60.0,test,CC/C=C\[C@H](O)[C@H](O)C1=C(C)C(=O)[C@]2(O1)C(=O)N[C@@](OC)(C(=O)c1ccccc1)[C@@H]2O +545623,CC/C=C\[C@H](O)[C@H](O)C1=C(C)C(=O)[C@]2(O1)C(=O)N[C@@](OC)(C(=O)c1ccccc1)[C@@H]2O,430.15074,[M-H]-,15.0,test,CC/C=C\[C@H](O)[C@H](O)C1=C(C)C(=O)[C@]2(O1)C(=O)N[C@@](OC)(C(=O)c1ccccc1)[C@@H]2O +545624,CC/C=C\[C@H](O)[C@H](O)C1=C(C)C(=O)[C@]2(O1)C(=O)N[C@@](OC)(C(=O)c1ccccc1)[C@@H]2O,430.15074,[M-H]-,20.0,test,CC/C=C\[C@H](O)[C@H](O)C1=C(C)C(=O)[C@]2(O1)C(=O)N[C@@](OC)(C(=O)c1ccccc1)[C@@H]2O +545625,CC/C=C/C(O)C(O)C1=C(C)C(=O)C2(O1)C(=O)NC(OC)(C(=O)c1ccccc1)C2O,430.15074,[M-H]-,20.0,test,CC/C=C/C(O)C(O)C1=C(C)C(=O)C2(O1)C(=O)NC(OC)(C(=O)c1ccccc1)C2O +545626,CC/C=C/C(O)C(O)C1=C(C)C(=O)C2(O1)C(=O)NC(OC)(C(=O)c1ccccc1)C2O,430.15074,[M-H]-,20.0,test,CC/C=C/C(O)C(O)C1=C(C)C(=O)C2(O1)C(=O)NC(OC)(C(=O)c1ccccc1)C2O +545627,CC/C=C/C(O)C(O)C1=C(C)C(=O)C2(O1)C(=O)NC(OC)(C(=O)c1ccccc1)C2O,430.15074,[M-H]-,20.0,test,CC/C=C/C(O)C(O)C1=C(C)C(=O)C2(O1)C(=O)NC(OC)(C(=O)c1ccccc1)C2O +545628,Cc1cc(OC(=O)c2c(O)c(C)c(O)c(C)c2C)cc(O)c1C(=O)NC(C(=O)O)C(C)O,446.14566,[M-H]-,20.0,test,Cc1cc(OC(=O)c2c(C)c(C)c(O)c(C)c2O)cc(O)c1C(=O)NC(C(=O)O)C(C)O +545629,Cc1cc(OC(=O)c2c(O)c(C)c(O)c(C)c2C)cc(O)c1C(=O)NC(C(=O)O)C(C)O,446.14566,[M-H]-,20.0,test,Cc1cc(OC(=O)c2c(C)c(C)c(O)c(C)c2O)cc(O)c1C(=O)NC(C(=O)O)C(C)O +545630,Cc1cc(OC(=O)c2c(O)c(C)c(O)c(C)c2C)cc(O)c1C(=O)NC(C(=O)O)C(C)O,446.14566,[M-H]-,15.0,test,Cc1cc(OC(=O)c2c(C)c(C)c(O)c(C)c2O)cc(O)c1C(=O)NC(C(=O)O)C(C)O +545631,Cc1cc(OC(=O)c2c(O)c(C)c(O)c(C)c2C)cc(O)c1C(=O)NC(C(=O)O)C(C)O,446.14566,[M-H]-,60.0,test,Cc1cc(OC(=O)c2c(C)c(C)c(O)c(C)c2O)cc(O)c1C(=O)NC(C(=O)O)C(C)O +545632,Cc1cc(OC(=O)c2c(O)c(C)c(O)c(C)c2C)cc(O)c1C(=O)NC(C(=O)O)C(C)O,446.14566,[M-H]-,30.0,test,Cc1cc(OC(=O)c2c(C)c(C)c(O)c(C)c2O)cc(O)c1C(=O)NC(C(=O)O)C(C)O +545633,Cc1cc(OC(=O)c2c(O)c(C)c(O)c(C)c2C)cc(O)c1C(=O)NC(C(=O)O)C(C)O,446.14566,[M-H]-,20.0,test,Cc1cc(OC(=O)c2c(C)c(C)c(O)c(C)c2O)cc(O)c1C(=O)NC(C(=O)O)C(C)O +545634,Cc1cc(OC(=O)c2c(O)c(C)c(O)c(C)c2C)cc(O)c1C(=O)NC(C(=O)O)C(C)O,446.14566,[M-H]-,60.0,test,Cc1cc(OC(=O)c2c(C)c(C)c(O)c(C)c2O)cc(O)c1C(=O)NC(C(=O)O)C(C)O +545635,Cc1cc(OC(=O)c2c(O)c(C)c(O)c(C)c2C)cc(O)c1C(=O)NC(C(=O)O)C(C)O,446.14566,[M-H]-,20.0,test,Cc1cc(OC(=O)c2c(C)c(C)c(O)c(C)c2O)cc(O)c1C(=O)NC(C(=O)O)C(C)O +545636,Cc1cc(OC(=O)c2c(O)c(C)c(O)c(C)c2C)cc(O)c1C(=O)NC(C(=O)O)C(C)O,448.16021,[M+H]+,20.0,test,Cc1cc(OC(=O)c2c(C)c(C)c(O)c(C)c2O)cc(O)c1C(=O)NC(C(=O)O)C(C)O +545637,Cc1cc(OC(=O)c2c(O)c(C)c(O)c(C)c2C)cc(O)c1C(=O)NC(C(=O)O)C(C)O,448.16021,[M+H]+,20.0,test,Cc1cc(OC(=O)c2c(C)c(C)c(O)c(C)c2O)cc(O)c1C(=O)NC(C(=O)O)C(C)O +545638,Cc1cc(OC(=O)c2c(O)c(C)c(O)c(C)c2C)cc(O)c1C(=O)NC(C(=O)O)C(C)O,448.16021,[M+H]+,60.0,test,Cc1cc(OC(=O)c2c(C)c(C)c(O)c(C)c2O)cc(O)c1C(=O)NC(C(=O)O)C(C)O +545639,Cc1cc(OC(=O)c2c(O)c(C)c(O)c(C)c2C)cc(O)c1C(=O)NC(C(=O)O)C(C)O,448.16021,[M+H]+,15.0,test,Cc1cc(OC(=O)c2c(C)c(C)c(O)c(C)c2O)cc(O)c1C(=O)NC(C(=O)O)C(C)O +545640,Cc1cc(OC(=O)c2c(O)c(C)c(O)c(C)c2C)cc(O)c1C(=O)NC(C(=O)O)C(C)O,448.16021,[M+H]+,20.0,test,Cc1cc(OC(=O)c2c(C)c(C)c(O)c(C)c2O)cc(O)c1C(=O)NC(C(=O)O)C(C)O +545641,Cc1cc(OC(=O)c2c(O)c(C)c(O)c(C)c2C)cc(O)c1C(=O)NC(C(=O)O)C(C)O,448.16021,[M+H]+,60.0,test,Cc1cc(OC(=O)c2c(C)c(C)c(O)c(C)c2O)cc(O)c1C(=O)NC(C(=O)O)C(C)O +545642,Cc1cc(OC(=O)c2c(O)c(C)c(O)c(C)c2C)cc(O)c1C(=O)NC(C(=O)O)C(C)O,448.16021,[M+H]+,15.0,test,Cc1cc(OC(=O)c2c(C)c(C)c(O)c(C)c2O)cc(O)c1C(=O)NC(C(=O)O)C(C)O +545643,Cc1cc(OC(=O)c2c(O)c(C)c(O)c(C)c2C)cc(O)c1C(=O)NC(C(=O)O)C(C)O,448.16021,[M+H]+,20.0,test,Cc1cc(OC(=O)c2c(C)c(C)c(O)c(C)c2O)cc(O)c1C(=O)NC(C(=O)O)C(C)O +545644,O=C([C@@H]1CCCN(c2nc3c(cc2)[nH]c(C2(n4cc(Cl)cn4)CC2)n3)C1)N1CCCC1,438.18146,[M-H]-,20.0,test,O=C([C@@H]1CCCN(c2ccc3[nH]c(C4(n5cc(Cl)cn5)CC4)nc3n2)C1)N1CCCC1 +545645,O=C([C@@H]1CCCN(c2nc3c(cc2)[nH]c(C2(n4cc(Cl)cn4)CC2)n3)C1)N1CCCC1,438.18146,[M-H]-,20.0,test,O=C([C@@H]1CCCN(c2ccc3[nH]c(C4(n5cc(Cl)cn5)CC4)nc3n2)C1)N1CCCC1 +545646,O=C([C@@H]1CCCN(c2nc3c(cc2)[nH]c(C2(n4cc(Cl)cn4)CC2)n3)C1)N1CCCC1,438.18146,[M-H]-,60.0,test,O=C([C@@H]1CCCN(c2ccc3[nH]c(C4(n5cc(Cl)cn5)CC4)nc3n2)C1)N1CCCC1 +545647,O=C([C@@H]1CCCN(c2nc3c(cc2)[nH]c(C2(n4cc(Cl)cn4)CC2)n3)C1)N1CCCC1,438.18146,[M-H]-,20.0,test,O=C([C@@H]1CCCN(c2ccc3[nH]c(C4(n5cc(Cl)cn5)CC4)nc3n2)C1)N1CCCC1 +545648,O=C([C@@H]1CCCN(c2nc3c(cc2)[nH]c(C2(n4cc(Cl)cn4)CC2)n3)C1)N1CCCC1,438.18146,[M-H]-,60.0,test,O=C([C@@H]1CCCN(c2ccc3[nH]c(C4(n5cc(Cl)cn5)CC4)nc3n2)C1)N1CCCC1 +545649,O=C([C@@H]1CCCN(c2nc3c(cc2)[nH]c(C2(n4cc(Cl)cn4)CC2)n3)C1)N1CCCC1,440.19601,[M+H]+,20.0,test,O=C([C@@H]1CCCN(c2ccc3[nH]c(C4(n5cc(Cl)cn5)CC4)nc3n2)C1)N1CCCC1 +545650,O=C([C@@H]1CCCN(c2nc3c(cc2)[nH]c(C2(n4cc(Cl)cn4)CC2)n3)C1)N1CCCC1,440.19601,[M+H]+,20.0,test,O=C([C@@H]1CCCN(c2ccc3[nH]c(C4(n5cc(Cl)cn5)CC4)nc3n2)C1)N1CCCC1 +545651,O=C([C@@H]1CCCN(c2nc3c(cc2)[nH]c(C2(n4cc(Cl)cn4)CC2)n3)C1)N1CCCC1,440.19601,[M+H]+,60.0,test,O=C([C@@H]1CCCN(c2ccc3[nH]c(C4(n5cc(Cl)cn5)CC4)nc3n2)C1)N1CCCC1 +545652,O=C([C@@H]1CCCN(c2nc3c(cc2)[nH]c(C2(n4cc(Cl)cn4)CC2)n3)C1)N1CCCC1,440.19601,[M+H]+,20.0,test,O=C([C@@H]1CCCN(c2ccc3[nH]c(C4(n5cc(Cl)cn5)CC4)nc3n2)C1)N1CCCC1 +545653,O=C([C@@H]1CCCN(c2nc3c(cc2)[nH]c(C2(n4cc(Cl)cn4)CC2)n3)C1)N1CCCC1,440.19601,[M+H]+,45.0,test,O=C([C@@H]1CCCN(c2ccc3[nH]c(C4(n5cc(Cl)cn5)CC4)nc3n2)C1)N1CCCC1 +545654,O=C([C@@H]1CCCN(c2nc3c(cc2)[nH]c(C2(n4cc(Cl)cn4)CC2)n3)C1)N1CCCC1,440.19601,[M+H]+,60.0,test,O=C([C@@H]1CCCN(c2ccc3[nH]c(C4(n5cc(Cl)cn5)CC4)nc3n2)C1)N1CCCC1 +545655,O=C([C@@H]1CCCN(c2nc3c(cc2)[nH]c(C2(n4cc(Cl)cn4)CC2)n3)C1)N1CCCC1,440.19601,[M+H]+,20.0,test,O=C([C@@H]1CCCN(c2ccc3[nH]c(C4(n5cc(Cl)cn5)CC4)nc3n2)C1)N1CCCC1 +545656,O=C([C@@H]1CCCN(c2nc3c(cc2)[nH]c(C2(n4cc(Cl)cn4)CC2)n3)C1)N1CCCC1,440.19601,[M+H]+,45.0,test,O=C([C@@H]1CCCN(c2ccc3[nH]c(C4(n5cc(Cl)cn5)CC4)nc3n2)C1)N1CCCC1 +545657,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1,486.14845,[M-H]-,20.0,test,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1 +545658,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1,486.14845,[M-H]-,20.0,test,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1 +545659,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1,486.14845,[M-H]-,60.0,test,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1 +545660,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1,486.14845,[M-H]-,20.0,test,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1 +545661,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1,486.14845,[M-H]-,45.0,test,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1 +545662,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1,488.163,[M+H]+,20.0,test,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1 +545663,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1,488.163,[M+H]+,20.0,test,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1 +545664,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1,488.163,[M+H]+,60.0,test,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1 +545665,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1,488.163,[M+H]+,20.0,test,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1 +545666,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1,488.163,[M+H]+,45.0,test,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1 +545667,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1,488.163,[M+H]+,20.0,test,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1 +545668,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1,488.163,[M+H]+,20.0,test,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1 +545669,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1,488.163,[M+H]+,60.0,test,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1 +545670,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1,488.163,[M+H]+,20.0,test,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1 +545671,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1,488.163,[M+H]+,45.0,test,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1 +545672,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1,486.14845,[M-H]-,20.0,test,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1 +545673,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1,486.14845,[M-H]-,20.0,test,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1 +545674,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1,486.14845,[M-H]-,60.0,test,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1 +545675,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1,486.14845,[M-H]-,20.0,test,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1 +545676,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1,486.14845,[M-H]-,45.0,test,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1 +545677,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1,486.14845,[M-H]-,60.0,test,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1 +545678,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1,486.14845,[M-H]-,20.0,test,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1 +545679,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1,486.14845,[M-H]-,45.0,test,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1 +545680,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1,486.14845,[M-H]-,20.0,test,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1 +545681,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1,486.14845,[M-H]-,20.0,test,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1 +545682,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1,486.14845,[M-H]-,60.0,test,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1 +545683,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1,486.14845,[M-H]-,20.0,test,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1 +545684,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1,486.14845,[M-H]-,45.0,test,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1 +545685,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1,488.163,[M+H]+,20.0,test,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1 +545686,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1,488.163,[M+H]+,20.0,test,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1 +545687,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1,488.163,[M+H]+,60.0,test,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1 +545688,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1,488.163,[M+H]+,20.0,test,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1 +545689,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1,488.163,[M+H]+,45.0,test,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1 +545690,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1,488.163,[M+H]+,60.0,test,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1 +545691,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1,488.163,[M+H]+,20.0,test,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1 +545692,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1,488.163,[M+H]+,45.0,test,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1 +545693,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1,488.163,[M+H]+,20.0,test,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1 +545694,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1,488.163,[M+H]+,20.0,test,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1 +545695,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1,488.163,[M+H]+,60.0,test,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1 +545696,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1,488.163,[M+H]+,20.0,test,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1 +545697,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1,488.163,[M+H]+,45.0,test,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1 +545698,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1,488.163,[M+H]+,60.0,test,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1 +545699,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1,488.163,[M+H]+,20.0,test,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1 +545700,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1,488.163,[M+H]+,45.0,test,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1 +545701,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1,486.14845,[M-H]-,20.0,test,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1 +545702,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1,486.14845,[M-H]-,20.0,test,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1 +545703,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1,486.14845,[M-H]-,60.0,test,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1 +545704,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1,486.14845,[M-H]-,20.0,test,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1 +545705,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1,486.14845,[M-H]-,45.0,test,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1 +545706,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1,488.163,[M+H]+,20.0,test,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1 +545707,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1,488.163,[M+H]+,20.0,test,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1 +545708,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1,488.163,[M+H]+,60.0,test,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1 +545709,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1,488.163,[M+H]+,20.0,test,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1 +545710,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1,488.163,[M+H]+,45.0,test,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1 +545711,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1,488.163,[M+H]+,60.0,test,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1 +545712,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1,488.163,[M+H]+,20.0,test,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1 +545713,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1,488.163,[M+H]+,45.0,test,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1 +545714,O=C(NCCN1CCN(c2c3OC[C@H](CO)Oc3ccc2)CC1)c1ccc(F)cc1,460.18894,[M+FA]-,20.0,test,O=C(NCCN1CCN(c2cccc3c2OC[C@H](CO)O3)CC1)c1ccc(F)cc1 +545715,O=C(NCCN1CCN(c2c3OC[C@H](CO)Oc3ccc2)CC1)c1ccc(F)cc1,460.18894,[M+FA]-,15.0,test,O=C(NCCN1CCN(c2cccc3c2OC[C@H](CO)O3)CC1)c1ccc(F)cc1 +545716,O=C(NCCN1CCN(c2c3OC[C@H](CO)Oc3ccc2)CC1)c1ccc(F)cc1,460.18894,[M+FA]-,20.0,test,O=C(NCCN1CCN(c2cccc3c2OC[C@H](CO)O3)CC1)c1ccc(F)cc1 +545717,O=C(NCCN1CCN(c2c3OC[C@H](CO)Oc3ccc2)CC1)c1ccc(F)cc1,460.18894,[M+FA]-,15.0,test,O=C(NCCN1CCN(c2cccc3c2OC[C@H](CO)O3)CC1)c1ccc(F)cc1 +545718,O=C(NCCN1CCN(c2c3OC[C@H](CO)Oc3ccc2)CC1)c1ccc(F)cc1,460.18894,[M+FA]-,20.0,test,O=C(NCCN1CCN(c2cccc3c2OC[C@H](CO)O3)CC1)c1ccc(F)cc1 +545719,O=C(NCCN1CCN(c2c3OC[C@H](CO)Oc3ccc2)CC1)c1ccc(F)cc1,416.19801,[M+H]+,20.0,test,O=C(NCCN1CCN(c2cccc3c2OC[C@H](CO)O3)CC1)c1ccc(F)cc1 +545720,O=C(NCCN1CCN(c2c3OC[C@H](CO)Oc3ccc2)CC1)c1ccc(F)cc1,416.19801,[M+H]+,20.0,test,O=C(NCCN1CCN(c2cccc3c2OC[C@H](CO)O3)CC1)c1ccc(F)cc1 +545721,O=C(NCCN1CCN(c2c3OC[C@H](CO)Oc3ccc2)CC1)c1ccc(F)cc1,416.19801,[M+H]+,60.0,test,O=C(NCCN1CCN(c2cccc3c2OC[C@H](CO)O3)CC1)c1ccc(F)cc1 +545722,O=C(NCCN1CCN(c2c3OC[C@H](CO)Oc3ccc2)CC1)c1ccc(F)cc1,416.19801,[M+H]+,20.0,test,O=C(NCCN1CCN(c2cccc3c2OC[C@H](CO)O3)CC1)c1ccc(F)cc1 +545723,O=C(NCCN1CCN(c2c3OC[C@H](CO)Oc3ccc2)CC1)c1ccc(F)cc1,416.19801,[M+H]+,45.0,test,O=C(NCCN1CCN(c2cccc3c2OC[C@H](CO)O3)CC1)c1ccc(F)cc1 +545724,O=C(NCCN1CCN(c2c3OC[C@H](CO)Oc3ccc2)CC1)c1ccc(F)cc1,416.19801,[M+H]+,60.0,test,O=C(NCCN1CCN(c2cccc3c2OC[C@H](CO)O3)CC1)c1ccc(F)cc1 +545725,O=C(NCCN1CCN(c2c3OC[C@H](CO)Oc3ccc2)CC1)c1ccc(F)cc1,416.19801,[M+H]+,20.0,test,O=C(NCCN1CCN(c2cccc3c2OC[C@H](CO)O3)CC1)c1ccc(F)cc1 +545726,O=C(NCCN1CCN(c2c3OC[C@H](CO)Oc3ccc2)CC1)c1ccc(F)cc1,416.19801,[M+H]+,45.0,test,O=C(NCCN1CCN(c2cccc3c2OC[C@H](CO)O3)CC1)c1ccc(F)cc1 +545727,CCOc1ccccc1C(=O)N1CCCC1C(=O)NCCc1ccc(O)cc1,381.18198,[M-H]-,20.0,test,CCOc1ccccc1C(=O)N1CCCC1C(=O)NCCc1ccc(O)cc1 +545728,CCOc1ccccc1C(=O)N1CCCC1C(=O)NCCc1ccc(O)cc1,381.18198,[M-H]-,20.0,test,CCOc1ccccc1C(=O)N1CCCC1C(=O)NCCc1ccc(O)cc1 +545729,CCOc1ccccc1C(=O)N1CCCC1C(=O)NCCc1ccc(O)cc1,381.18198,[M-H]-,60.0,test,CCOc1ccccc1C(=O)N1CCCC1C(=O)NCCc1ccc(O)cc1 +545730,CCOc1ccccc1C(=O)N1CCCC1C(=O)NCCc1ccc(O)cc1,381.18198,[M-H]-,30.0,test,CCOc1ccccc1C(=O)N1CCCC1C(=O)NCCc1ccc(O)cc1 +545731,CCOc1ccccc1C(=O)N1CCCC1C(=O)NCCc1ccc(O)cc1,381.18198,[M-H]-,20.0,test,CCOc1ccccc1C(=O)N1CCCC1C(=O)NCCc1ccc(O)cc1 +545732,CCOc1ccccc1C(=O)N1CCCC1C(=O)NCCc1ccc(O)cc1,427.18746,[M+FA]-,20.0,test,CCOc1ccccc1C(=O)N1CCCC1C(=O)NCCc1ccc(O)cc1 +545733,CCOc1ccccc1C(=O)N1CCCC1C(=O)NCCc1ccc(O)cc1,427.18746,[M+FA]-,20.0,test,CCOc1ccccc1C(=O)N1CCCC1C(=O)NCCc1ccc(O)cc1 +545734,CCOc1ccccc1C(=O)N1CCCC1C(=O)NCCc1ccc(O)cc1,427.18746,[M+FA]-,60.0,test,CCOc1ccccc1C(=O)N1CCCC1C(=O)NCCc1ccc(O)cc1 +545735,CCOc1ccccc1C(=O)N1CCCC1C(=O)NCCc1ccc(O)cc1,427.18746,[M+FA]-,15.0,test,CCOc1ccccc1C(=O)N1CCCC1C(=O)NCCc1ccc(O)cc1 +545736,CCOc1ccccc1C(=O)N1CCCC1C(=O)NCCc1ccc(O)cc1,427.18746,[M+FA]-,20.0,test,CCOc1ccccc1C(=O)N1CCCC1C(=O)NCCc1ccc(O)cc1 +545737,CCOc1ccccc1C(=O)N1CCCC1C(=O)NCCc1ccc(O)cc1,383.19653,[M+H]+,20.0,test,CCOc1ccccc1C(=O)N1CCCC1C(=O)NCCc1ccc(O)cc1 +545738,CCOc1ccccc1C(=O)N1CCCC1C(=O)NCCc1ccc(O)cc1,383.19653,[M+H]+,20.0,test,CCOc1ccccc1C(=O)N1CCCC1C(=O)NCCc1ccc(O)cc1 +545739,CCOc1ccccc1C(=O)N1CCCC1C(=O)NCCc1ccc(O)cc1,383.19653,[M+H]+,60.0,test,CCOc1ccccc1C(=O)N1CCCC1C(=O)NCCc1ccc(O)cc1 +545740,CCOc1ccccc1C(=O)N1CCCC1C(=O)NCCc1ccc(O)cc1,383.19653,[M+H]+,15.0,test,CCOc1ccccc1C(=O)N1CCCC1C(=O)NCCc1ccc(O)cc1 +545741,CCOc1ccccc1C(=O)N1CCCC1C(=O)NCCc1ccc(O)cc1,383.19653,[M+H]+,20.0,test,CCOc1ccccc1C(=O)N1CCCC1C(=O)NCCc1ccc(O)cc1 +545742,CCOc1ccccc1C(=O)N1CCCC1C(=O)NCCc1ccc(O)cc1,383.19653,[M+H]+,60.0,test,CCOc1ccccc1C(=O)N1CCCC1C(=O)NCCc1ccc(O)cc1 +545743,CCOc1ccccc1C(=O)N1CCCC1C(=O)NCCc1ccc(O)cc1,383.19653,[M+H]+,20.0,test,CCOc1ccccc1C(=O)N1CCCC1C(=O)NCCc1ccc(O)cc1 +545744,COc1cccc(CCC(=O)N2CCNC(=O)CC2c2ccccc2)c1OC,383.19653,[M+H]+,30.0,test,COc1cccc(CCC(=O)N2CCNC(=O)CC2c2ccccc2)c1OC +545745,COc1cccc(CCC(=O)N2CCNC(=O)CC2c2ccccc2)c1OC,383.19653,[M+H]+,30.0,test,COc1cccc(CCC(=O)N2CCNC(=O)CC2c2ccccc2)c1OC +545746,COc1cccc(CCC(=O)N2CCNC(=O)CC2c2ccccc2)c1OC,383.19653,[M+H]+,20.0,test,COc1cccc(CCC(=O)N2CCNC(=O)CC2c2ccccc2)c1OC +545747,COc1cccc(CCC(=O)N2CCNC(=O)CC2c2ccccc2)c1OC,383.19653,[M+H]+,60.0,test,COc1cccc(CCC(=O)N2CCNC(=O)CC2c2ccccc2)c1OC +545748,COc1cccc(CCC(=O)N2CCNC(=O)CC2c2ccccc2)c1OC,383.19653,[M+H]+,30.0,test,COc1cccc(CCC(=O)N2CCNC(=O)CC2c2ccccc2)c1OC +545749,CCN(Cc1cc(OC)c(OC)cc1)C(=O)c1cc2c(cc1)NC(=O)CCC2,383.19653,[M+H]+,20.0,test,CCN(Cc1ccc(OC)c(OC)c1)C(=O)c1ccc2c(c1)CCCC(=O)N2 +545750,CCN(Cc1cc(OC)c(OC)cc1)C(=O)c1cc2c(cc1)NC(=O)CCC2,383.19653,[M+H]+,20.0,test,CCN(Cc1ccc(OC)c(OC)c1)C(=O)c1ccc2c(c1)CCCC(=O)N2 +545751,CCN(Cc1cc(OC)c(OC)cc1)C(=O)c1cc2c(cc1)NC(=O)CCC2,383.19653,[M+H]+,60.0,test,CCN(Cc1ccc(OC)c(OC)c1)C(=O)c1ccc2c(c1)CCCC(=O)N2 +545752,CCN(Cc1cc(OC)c(OC)cc1)C(=O)c1cc2c(cc1)NC(=O)CCC2,383.19653,[M+H]+,15.0,test,CCN(Cc1ccc(OC)c(OC)c1)C(=O)c1ccc2c(c1)CCCC(=O)N2 +545753,CCN(Cc1cc(OC)c(OC)cc1)C(=O)c1cc2c(cc1)NC(=O)CCC2,383.19653,[M+H]+,20.0,test,CCN(Cc1ccc(OC)c(OC)c1)C(=O)c1ccc2c(c1)CCCC(=O)N2 +545754,CCN(Cc1cc(OC)c(OC)cc1)C(=O)c1cc2c(cc1)NC(=O)CCC2,383.19653,[M+H]+,60.0,test,CCN(Cc1ccc(OC)c(OC)c1)C(=O)c1ccc2c(c1)CCCC(=O)N2 +545755,CCN(Cc1cc(OC)c(OC)cc1)C(=O)c1cc2c(cc1)NC(=O)CCC2,383.19653,[M+H]+,15.0,test,CCN(Cc1ccc(OC)c(OC)c1)C(=O)c1ccc2c(c1)CCCC(=O)N2 +545756,CCN(Cc1cc(OC)c(OC)cc1)C(=O)c1cc2c(cc1)NC(=O)CCC2,383.19653,[M+H]+,20.0,test,CCN(Cc1ccc(OC)c(OC)c1)C(=O)c1ccc2c(c1)CCCC(=O)N2 +545757,C=C[C@H]1CN2CC[C@]3(C(=O)Nc4ccccc43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC,383.19653,[M+H]+,20.0,test,C=C[C@H]1CN2CC[C@]3(C(=O)Nc4ccccc43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC +545758,C=C[C@H]1CN2CC[C@]3(C(=O)Nc4ccccc43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC,383.19653,[M+H]+,20.0,test,C=C[C@H]1CN2CC[C@]3(C(=O)Nc4ccccc43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC +545759,C=C[C@H]1CN2CC[C@]3(C(=O)Nc4ccccc43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC,383.19653,[M+H]+,60.0,test,C=C[C@H]1CN2CC[C@]3(C(=O)Nc4ccccc43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC +545760,C=C[C@H]1CN2CC[C@]3(C(=O)Nc4ccccc43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC,383.19653,[M+H]+,20.0,test,C=C[C@H]1CN2CC[C@]3(C(=O)Nc4ccccc43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC +545761,C=C[C@H]1CN2CC[C@]3(C(=O)Nc4ccccc43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC,383.19653,[M+H]+,45.0,test,C=C[C@H]1CN2CC[C@]3(C(=O)Nc4ccccc43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC +545762,C=C[C@H]1CN2CC[C@]3(C(=O)Nc4ccccc43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC,383.19653,[M+H]+,60.0,test,C=C[C@H]1CN2CC[C@]3(C(=O)Nc4ccccc43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC +545763,C=C[C@H]1CN2CC[C@]3(C(=O)Nc4ccccc43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC,383.19653,[M+H]+,20.0,test,C=C[C@H]1CN2CC[C@]3(C(=O)Nc4ccccc43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC +545764,C=C[C@H]1CN2CC[C@]3(C(=O)Nc4ccccc43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC,383.19653,[M+H]+,45.0,test,C=C[C@H]1CN2CC[C@]3(C(=O)Nc4ccccc43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC +545765,CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C=O)Cc1ccccc1,383.19653,[M+H]+,20.0,test,CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C=O)Cc1ccccc1 +545766,CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C=O)Cc1ccccc1,383.19653,[M+H]+,20.0,test,CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C=O)Cc1ccccc1 +545767,CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C=O)Cc1ccccc1,383.19653,[M+H]+,60.0,test,CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C=O)Cc1ccccc1 +545768,CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C=O)Cc1ccccc1,383.19653,[M+H]+,15.0,test,CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C=O)Cc1ccccc1 +545769,CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C=O)Cc1ccccc1,383.19653,[M+H]+,20.0,test,CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C=O)Cc1ccccc1 +545770,C=C[C@H]1CN2CC[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC,383.19653,[M+H]+,20.0,test,C=C[C@H]1CN2CC[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC +545771,C=C[C@H]1CN2CC[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC,383.19653,[M+H]+,20.0,test,C=C[C@H]1CN2CC[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC +545772,C=C[C@H]1CN2CC[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC,383.19653,[M+H]+,60.0,test,C=C[C@H]1CN2CC[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC +545773,C=C[C@H]1CN2CC[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC,383.19653,[M+H]+,20.0,test,C=C[C@H]1CN2CC[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC +545774,C=C[C@H]1CN2CC[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC,383.19653,[M+H]+,45.0,test,C=C[C@H]1CN2CC[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC +545775,O=C(Oc1c2cccc(OC(=O)N3CCCCC3)c2ccc1)N1CCCCC1,383.19653,[M+H]+,20.0,test,O=C(Oc1cccc2c(OC(=O)N3CCCCC3)cccc12)N1CCCCC1 +545776,O=C(Oc1c2cccc(OC(=O)N3CCCCC3)c2ccc1)N1CCCCC1,383.19653,[M+H]+,20.0,test,O=C(Oc1cccc2c(OC(=O)N3CCCCC3)cccc12)N1CCCCC1 +545777,O=C(Oc1c2cccc(OC(=O)N3CCCCC3)c2ccc1)N1CCCCC1,383.19653,[M+H]+,60.0,test,O=C(Oc1cccc2c(OC(=O)N3CCCCC3)cccc12)N1CCCCC1 +545778,O=C(Oc1c2cccc(OC(=O)N3CCCCC3)c2ccc1)N1CCCCC1,383.19653,[M+H]+,30.0,test,O=C(Oc1cccc2c(OC(=O)N3CCCCC3)cccc12)N1CCCCC1 +545779,O=C(Oc1c2cccc(OC(=O)N3CCCCC3)c2ccc1)N1CCCCC1,383.19653,[M+H]+,20.0,test,O=C(Oc1cccc2c(OC(=O)N3CCCCC3)cccc12)N1CCCCC1 +545780,C/C=C1/CN2CC[C@]34C(=Nc5c3cc(OC)cc5)C2C[C@@H]1C4(CO)C(=O)OC,383.19653,[M+H]+,20.0,test,C/C=C1/CN2CC[C@]34C(=Nc5ccc(OC)cc53)C2C[C@@H]1C4(CO)C(=O)OC +545781,C/C=C1/CN2CC[C@]34C(=Nc5c3cc(OC)cc5)C2C[C@@H]1C4(CO)C(=O)OC,383.19653,[M+H]+,20.0,test,C/C=C1/CN2CC[C@]34C(=Nc5ccc(OC)cc53)C2C[C@@H]1C4(CO)C(=O)OC +545782,C/C=C1/CN2CC[C@]34C(=Nc5c3cc(OC)cc5)C2C[C@@H]1C4(CO)C(=O)OC,383.19653,[M+H]+,60.0,test,C/C=C1/CN2CC[C@]34C(=Nc5ccc(OC)cc53)C2C[C@@H]1C4(CO)C(=O)OC +545783,C/C=C1/CN2CC[C@]34C(=Nc5c3cc(OC)cc5)C2C[C@@H]1C4(CO)C(=O)OC,383.19653,[M+H]+,20.0,test,C/C=C1/CN2CC[C@]34C(=Nc5ccc(OC)cc53)C2C[C@@H]1C4(CO)C(=O)OC +545784,C/C=C1/CN2CC[C@]34C(=Nc5c3cc(OC)cc5)C2C[C@@H]1C4(CO)C(=O)OC,383.19653,[M+H]+,45.0,test,C/C=C1/CN2CC[C@]34C(=Nc5ccc(OC)cc53)C2C[C@@H]1C4(CO)C(=O)OC +545785,C/C=C1/CN2CC[C@]34C(=Nc5c3cc(OC)cc5)C2C[C@@H]1C4(CO)C(=O)OC,383.19653,[M+H]+,60.0,test,C/C=C1/CN2CC[C@]34C(=Nc5ccc(OC)cc53)C2C[C@@H]1C4(CO)C(=O)OC +545786,C/C=C1/CN2CC[C@]34C(=Nc5c3cc(OC)cc5)C2C[C@@H]1C4(CO)C(=O)OC,383.19653,[M+H]+,20.0,test,C/C=C1/CN2CC[C@]34C(=Nc5ccc(OC)cc53)C2C[C@@H]1C4(CO)C(=O)OC +545787,C/C=C1/CN2CC[C@]34C(=Nc5c3cc(OC)cc5)C2C[C@@H]1C4(CO)C(=O)OC,383.19653,[M+H]+,45.0,test,C/C=C1/CN2CC[C@]34C(=Nc5ccc(OC)cc53)C2C[C@@H]1C4(CO)C(=O)OC +545788,COC(=O)CCCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C)cc1,381.18198,[M-H]-,20.0,test,COC(=O)CCCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C)cc1 +545789,COC(=O)CCCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C)cc1,381.18198,[M-H]-,20.0,test,COC(=O)CCCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C)cc1 +545790,COC(=O)CCCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C)cc1,381.18198,[M-H]-,60.0,test,COC(=O)CCCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C)cc1 +545791,COC(=O)CCCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C)cc1,381.18198,[M-H]-,15.0,test,COC(=O)CCCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C)cc1 +545792,COC(=O)CCCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C)cc1,381.18198,[M-H]-,20.0,test,COC(=O)CCCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C)cc1 +545793,COC(=O)CCCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C)cc1,427.18746,[M+FA]-,20.0,test,COC(=O)CCCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C)cc1 +545794,COC(=O)CCCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C)cc1,427.18746,[M+FA]-,20.0,test,COC(=O)CCCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C)cc1 +545795,COC(=O)CCCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C)cc1,427.18746,[M+FA]-,15.0,test,COC(=O)CCCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C)cc1 +545796,COC(=O)CCCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C)cc1,427.18746,[M+FA]-,20.0,test,COC(=O)CCCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C)cc1 +545797,COC(=O)CCCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C)cc1,383.19653,[M+H]+,20.0,test,COC(=O)CCCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C)cc1 +545798,COC(=O)CCCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C)cc1,383.19653,[M+H]+,20.0,test,COC(=O)CCCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C)cc1 +545799,COC(=O)CCCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C)cc1,383.19653,[M+H]+,60.0,test,COC(=O)CCCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C)cc1 +545800,COC(=O)CCCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C)cc1,383.19653,[M+H]+,15.0,test,COC(=O)CCCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C)cc1 +545801,COC(=O)CCCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C)cc1,383.19653,[M+H]+,20.0,test,COC(=O)CCCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C)cc1 +545802,COc1ccc(CCC(=O)Nc2ccc(OC)c(N3CCCCC3=O)c2)cc1,427.18746,[M+FA]-,20.0,test,COc1ccc(CCC(=O)Nc2ccc(OC)c(N3CCCCC3=O)c2)cc1 +545803,COc1ccc(CCC(=O)Nc2ccc(OC)c(N3CCCCC3=O)c2)cc1,427.18746,[M+FA]-,20.0,test,COc1ccc(CCC(=O)Nc2ccc(OC)c(N3CCCCC3=O)c2)cc1 +545804,COc1ccc(CCC(=O)Nc2ccc(OC)c(N3CCCCC3=O)c2)cc1,427.18746,[M+FA]-,60.0,test,COc1ccc(CCC(=O)Nc2ccc(OC)c(N3CCCCC3=O)c2)cc1 +545805,COc1ccc(CCC(=O)Nc2ccc(OC)c(N3CCCCC3=O)c2)cc1,427.18746,[M+FA]-,15.0,test,COc1ccc(CCC(=O)Nc2ccc(OC)c(N3CCCCC3=O)c2)cc1 +545806,COc1ccc(CCC(=O)Nc2ccc(OC)c(N3CCCCC3=O)c2)cc1,427.18746,[M+FA]-,20.0,test,COc1ccc(CCC(=O)Nc2ccc(OC)c(N3CCCCC3=O)c2)cc1 +545807,CCOc1ccc(CC(=O)Nc2ccc(N3CCCCC3=O)c(OC)c2)cc1,381.18198,[M-H]-,20.0,test,CCOc1ccc(CC(=O)Nc2ccc(N3CCCCC3=O)c(OC)c2)cc1 +545808,CCOc1ccc(CC(=O)Nc2ccc(N3CCCCC3=O)c(OC)c2)cc1,381.18198,[M-H]-,20.0,test,CCOc1ccc(CC(=O)Nc2ccc(N3CCCCC3=O)c(OC)c2)cc1 +545809,CCOc1ccc(CC(=O)Nc2ccc(N3CCCCC3=O)c(OC)c2)cc1,381.18198,[M-H]-,20.0,test,CCOc1ccc(CC(=O)Nc2ccc(N3CCCCC3=O)c(OC)c2)cc1 +545810,CCOc1ccc(CC(=O)Nc2ccc(N3CCCCC3=O)c(OC)c2)cc1,427.18746,[M+FA]-,20.0,test,CCOc1ccc(CC(=O)Nc2ccc(N3CCCCC3=O)c(OC)c2)cc1 +545811,CCOc1ccc(CC(=O)Nc2ccc(N3CCCCC3=O)c(OC)c2)cc1,427.18746,[M+FA]-,20.0,test,CCOc1ccc(CC(=O)Nc2ccc(N3CCCCC3=O)c(OC)c2)cc1 +545812,CCOc1ccc(CC(=O)Nc2ccc(N3CCCCC3=O)c(OC)c2)cc1,427.18746,[M+FA]-,60.0,test,CCOc1ccc(CC(=O)Nc2ccc(N3CCCCC3=O)c(OC)c2)cc1 +545813,CCOc1ccc(CC(=O)Nc2ccc(N3CCCCC3=O)c(OC)c2)cc1,427.18746,[M+FA]-,15.0,test,CCOc1ccc(CC(=O)Nc2ccc(N3CCCCC3=O)c(OC)c2)cc1 +545814,CCOc1ccc(CC(=O)Nc2ccc(N3CCCCC3=O)c(OC)c2)cc1,427.18746,[M+FA]-,20.0,test,CCOc1ccc(CC(=O)Nc2ccc(N3CCCCC3=O)c(OC)c2)cc1 +545815,CCCOc1ccc(CNC(=O)C2CC(=O)N(c3ccc(OC)cc3)C2)cc1,381.18198,[M-H]-,15.0,test,CCCOc1ccc(CNC(=O)C2CC(=O)N(c3ccc(OC)cc3)C2)cc1 +545816,CCCOc1ccc(CNC(=O)C2CC(=O)N(c3ccc(OC)cc3)C2)cc1,381.18198,[M-H]-,15.0,test,CCCOc1ccc(CNC(=O)C2CC(=O)N(c3ccc(OC)cc3)C2)cc1 +545817,CCCOc1ccc(CNC(=O)C2CC(=O)N(c3ccc(OC)cc3)C2)cc1,381.18198,[M-H]-,60.0,test,CCCOc1ccc(CNC(=O)C2CC(=O)N(c3ccc(OC)cc3)C2)cc1 +545818,CCCOc1ccc(CNC(=O)C2CC(=O)N(c3ccc(OC)cc3)C2)cc1,427.18746,[M+FA]-,20.0,test,CCCOc1ccc(CNC(=O)C2CC(=O)N(c3ccc(OC)cc3)C2)cc1 +545819,CCCOc1ccc(CNC(=O)C2CC(=O)N(c3ccc(OC)cc3)C2)cc1,427.18746,[M+FA]-,20.0,test,CCCOc1ccc(CNC(=O)C2CC(=O)N(c3ccc(OC)cc3)C2)cc1 +545820,CCCOc1ccc(CNC(=O)C2CC(=O)N(c3ccc(OC)cc3)C2)cc1,427.18746,[M+FA]-,60.0,test,CCCOc1ccc(CNC(=O)C2CC(=O)N(c3ccc(OC)cc3)C2)cc1 +545821,CCCOc1ccc(CNC(=O)C2CC(=O)N(c3ccc(OC)cc3)C2)cc1,427.18746,[M+FA]-,15.0,test,CCCOc1ccc(CNC(=O)C2CC(=O)N(c3ccc(OC)cc3)C2)cc1 +545822,CCCOc1ccc(CNC(=O)C2CC(=O)N(c3ccc(OC)cc3)C2)cc1,427.18746,[M+FA]-,20.0,test,CCCOc1ccc(CNC(=O)C2CC(=O)N(c3ccc(OC)cc3)C2)cc1 +545823,CCCOc1ccc(CNC(=O)C2CC(=O)N(c3ccc(OC)cc3)C2)cc1,427.18746,[M+FA]-,15.0,test,CCCOc1ccc(CNC(=O)C2CC(=O)N(c3ccc(OC)cc3)C2)cc1 +545824,CCCOc1ccc(CNC(=O)C2CC(=O)N(c3ccc(OC)cc3)C2)cc1,427.18746,[M+FA]-,20.0,test,CCCOc1ccc(CNC(=O)C2CC(=O)N(c3ccc(OC)cc3)C2)cc1 +545825,CCCOc1ccc(CNC(=O)C2CC(=O)N(c3ccc(OC)cc3)C2)cc1,427.18746,[M+FA]-,60.0,test,CCCOc1ccc(CNC(=O)C2CC(=O)N(c3ccc(OC)cc3)C2)cc1 +545826,CCOc1ccc(N2CC(CNC(=O)c3ccccc3OCC)CC2=O)cc1,383.19653,[M+H]+,20.0,test,CCOc1ccc(N2CC(CNC(=O)c3ccccc3OCC)CC2=O)cc1 +545827,CCOc1ccc(N2CC(CNC(=O)c3ccccc3OCC)CC2=O)cc1,383.19653,[M+H]+,20.0,test,CCOc1ccc(N2CC(CNC(=O)c3ccccc3OCC)CC2=O)cc1 +545828,CCOc1ccc(N2CC(CNC(=O)c3ccccc3OCC)CC2=O)cc1,383.19653,[M+H]+,60.0,test,CCOc1ccc(N2CC(CNC(=O)c3ccccc3OCC)CC2=O)cc1 +545829,CCOc1ccc(N2CC(CNC(=O)c3ccccc3OCC)CC2=O)cc1,383.19653,[M+H]+,30.0,test,CCOc1ccc(N2CC(CNC(=O)c3ccccc3OCC)CC2=O)cc1 +545830,CCOc1ccc(N2CC(CNC(=O)c3ccccc3OCC)CC2=O)cc1,383.19653,[M+H]+,20.0,test,CCOc1ccc(N2CC(CNC(=O)c3ccccc3OCC)CC2=O)cc1 +545831,CCOc1ccc(N2CC(CNC(=O)c3ccccc3OCC)CC2=O)cc1,383.19653,[M+H]+,30.0,test,CCOc1ccc(N2CC(CNC(=O)c3ccccc3OCC)CC2=O)cc1 +545832,CCOc1ccc(N2CC(CNC(=O)c3ccccc3OCC)CC2=O)cc1,383.19653,[M+H]+,60.0,test,CCOc1ccc(N2CC(CNC(=O)c3ccccc3OCC)CC2=O)cc1 +545833,CCOc1ccc(N2CC(CNC(=O)c3ccccc3OCC)CC2=O)cc1,383.19653,[M+H]+,20.0,test,CCOc1ccc(N2CC(CNC(=O)c3ccccc3OCC)CC2=O)cc1 +545834,COc1ccc(CCC(=O)Nc2ccc(OC)c(N3CCCCC3=O)c2)cc1,383.19653,[M+H]+,20.0,test,COc1ccc(CCC(=O)Nc2ccc(OC)c(N3CCCCC3=O)c2)cc1 +545835,COc1ccc(CCC(=O)Nc2ccc(OC)c(N3CCCCC3=O)c2)cc1,383.19653,[M+H]+,20.0,test,COc1ccc(CCC(=O)Nc2ccc(OC)c(N3CCCCC3=O)c2)cc1 +545836,COc1ccc(CCC(=O)Nc2ccc(OC)c(N3CCCCC3=O)c2)cc1,383.19653,[M+H]+,45.0,test,COc1ccc(CCC(=O)Nc2ccc(OC)c(N3CCCCC3=O)c2)cc1 +545837,COc1ccc(CCC(=O)Nc2ccc(OC)c(N3CCCCC3=O)c2)cc1,383.19653,[M+H]+,60.0,test,COc1ccc(CCC(=O)Nc2ccc(OC)c(N3CCCCC3=O)c2)cc1 +545838,COc1ccc(CCC(=O)Nc2ccc(OC)c(N3CCCCC3=O)c2)cc1,383.19653,[M+H]+,20.0,test,COc1ccc(CCC(=O)Nc2ccc(OC)c(N3CCCCC3=O)c2)cc1 +545839,COc1ccc(CCC(=O)Nc2ccc(OC)c(N3CCCCC3=O)c2)cc1,383.19653,[M+H]+,60.0,test,COc1ccc(CCC(=O)Nc2ccc(OC)c(N3CCCCC3=O)c2)cc1 +545840,COc1ccc(CCC(=O)Nc2ccc(OC)c(N3CCCCC3=O)c2)cc1,383.19653,[M+H]+,45.0,test,COc1ccc(CCC(=O)Nc2ccc(OC)c(N3CCCCC3=O)c2)cc1 +545841,COc1ccc(CCC(=O)Nc2ccc(OC)c(N3CCCCC3=O)c2)cc1,383.19653,[M+H]+,20.0,test,COc1ccc(CCC(=O)Nc2ccc(OC)c(N3CCCCC3=O)c2)cc1 +545842,CCOc1ccc(CC(=O)Nc2ccc(N3CCCCC3=O)c(OC)c2)cc1,383.19653,[M+H]+,20.0,test,CCOc1ccc(CC(=O)Nc2ccc(N3CCCCC3=O)c(OC)c2)cc1 +545843,CCOc1ccc(CC(=O)Nc2ccc(N3CCCCC3=O)c(OC)c2)cc1,383.19653,[M+H]+,20.0,test,CCOc1ccc(CC(=O)Nc2ccc(N3CCCCC3=O)c(OC)c2)cc1 +545844,CCOc1ccc(CC(=O)Nc2ccc(N3CCCCC3=O)c(OC)c2)cc1,383.19653,[M+H]+,45.0,test,CCOc1ccc(CC(=O)Nc2ccc(N3CCCCC3=O)c(OC)c2)cc1 +545845,CCOc1ccc(CC(=O)Nc2ccc(N3CCCCC3=O)c(OC)c2)cc1,383.19653,[M+H]+,60.0,test,CCOc1ccc(CC(=O)Nc2ccc(N3CCCCC3=O)c(OC)c2)cc1 +545846,CCOc1ccc(CC(=O)Nc2ccc(N3CCCCC3=O)c(OC)c2)cc1,383.19653,[M+H]+,20.0,test,CCOc1ccc(CC(=O)Nc2ccc(N3CCCCC3=O)c(OC)c2)cc1 +545847,CCOc1ccc(CC(=O)Nc2ccc(N3CCCCC3=O)c(OC)c2)cc1,383.19653,[M+H]+,20.0,test,CCOc1ccc(CC(=O)Nc2ccc(N3CCCCC3=O)c(OC)c2)cc1 +545848,CCOc1ccc(CC(=O)Nc2ccc(N3CCCCC3=O)c(OC)c2)cc1,383.19653,[M+H]+,60.0,test,CCOc1ccc(CC(=O)Nc2ccc(N3CCCCC3=O)c(OC)c2)cc1 +545849,CCOc1ccc(CC(=O)Nc2ccc(N3CCCCC3=O)c(OC)c2)cc1,383.19653,[M+H]+,45.0,test,CCOc1ccc(CC(=O)Nc2ccc(N3CCCCC3=O)c(OC)c2)cc1 +545850,CCCOc1ccc(CNC(=O)C2CC(=O)N(c3ccc(OC)cc3)C2)cc1,383.19653,[M+H]+,20.0,test,CCCOc1ccc(CNC(=O)C2CC(=O)N(c3ccc(OC)cc3)C2)cc1 +545851,CCCOc1ccc(CNC(=O)C2CC(=O)N(c3ccc(OC)cc3)C2)cc1,383.19653,[M+H]+,20.0,test,CCCOc1ccc(CNC(=O)C2CC(=O)N(c3ccc(OC)cc3)C2)cc1 +545852,CCCOc1ccc(CNC(=O)C2CC(=O)N(c3ccc(OC)cc3)C2)cc1,383.19653,[M+H]+,60.0,test,CCCOc1ccc(CNC(=O)C2CC(=O)N(c3ccc(OC)cc3)C2)cc1 +545853,CCCOc1ccc(CNC(=O)C2CC(=O)N(c3ccc(OC)cc3)C2)cc1,383.19653,[M+H]+,15.0,test,CCCOc1ccc(CNC(=O)C2CC(=O)N(c3ccc(OC)cc3)C2)cc1 +545854,CCCOc1ccc(CNC(=O)C2CC(=O)N(c3ccc(OC)cc3)C2)cc1,383.19653,[M+H]+,20.0,test,CCCOc1ccc(CNC(=O)C2CC(=O)N(c3ccc(OC)cc3)C2)cc1 +545855,CCCOc1ccc(CNC(=O)C2CC(=O)N(c3ccc(OC)cc3)C2)cc1,383.19653,[M+H]+,15.0,test,CCCOc1ccc(CNC(=O)C2CC(=O)N(c3ccc(OC)cc3)C2)cc1 +545856,CCCOc1ccc(CNC(=O)C2CC(=O)N(c3ccc(OC)cc3)C2)cc1,383.19653,[M+H]+,60.0,test,CCCOc1ccc(CNC(=O)C2CC(=O)N(c3ccc(OC)cc3)C2)cc1 +545857,CCCOc1ccc(CNC(=O)C2CC(=O)N(c3ccc(OC)cc3)C2)cc1,383.19653,[M+H]+,20.0,test,CCCOc1ccc(CNC(=O)C2CC(=O)N(c3ccc(OC)cc3)C2)cc1 +545858,CCOc1c(OCc2ccccc2)ccc(/C=N/NC(=O)CC2(C)OCCO2)c1,397.1769,[M-H]-,20.0,test,CCOc1cc(/C=N/NC(=O)CC2(C)OCCO2)ccc1OCc1ccccc1 +545859,CCOc1c(OCc2ccccc2)ccc(/C=N/NC(=O)CC2(C)OCCO2)c1,397.1769,[M-H]-,30.0,test,CCOc1cc(/C=N/NC(=O)CC2(C)OCCO2)ccc1OCc1ccccc1 +545860,CCOc1c(OCc2ccccc2)ccc(/C=N/NC(=O)CC2(C)OCCO2)c1,443.18237,[M+FA]-,20.0,test,CCOc1cc(/C=N/NC(=O)CC2(C)OCCO2)ccc1OCc1ccccc1 +545861,CCOc1c(OCc2ccccc2)ccc(/C=N/NC(=O)CC2(C)OCCO2)c1,443.18237,[M+FA]-,20.0,test,CCOc1cc(/C=N/NC(=O)CC2(C)OCCO2)ccc1OCc1ccccc1 +545862,CCOc1c(OCc2ccccc2)ccc(/C=N/NC(=O)CC2(C)OCCO2)c1,443.18237,[M+FA]-,15.0,test,CCOc1cc(/C=N/NC(=O)CC2(C)OCCO2)ccc1OCc1ccccc1 +545863,CCOc1c(OCc2ccccc2)ccc(/C=N/NC(=O)CC2(C)OCCO2)c1,443.18237,[M+FA]-,20.0,test,CCOc1cc(/C=N/NC(=O)CC2(C)OCCO2)ccc1OCc1ccccc1 +545864,CCOc1c(OCc2ccccc2)ccc(/C=N/NC(=O)CC2(C)OCCO2)c1,443.18237,[M+FA]-,20.0,test,CCOc1cc(/C=N/NC(=O)CC2(C)OCCO2)ccc1OCc1ccccc1 +545865,CCOc1c(OCc2ccccc2)ccc(/C=N/NC(=O)CC2(C)OCCO2)c1,399.19145,[M+H]+,20.0,test,CCOc1cc(/C=N/NC(=O)CC2(C)OCCO2)ccc1OCc1ccccc1 +545866,CCOc1c(OCc2ccccc2)ccc(/C=N/NC(=O)CC2(C)OCCO2)c1,399.19145,[M+H]+,20.0,test,CCOc1cc(/C=N/NC(=O)CC2(C)OCCO2)ccc1OCc1ccccc1 +545867,CCOc1c(OCc2ccccc2)ccc(/C=N/NC(=O)CC2(C)OCCO2)c1,399.19145,[M+H]+,60.0,test,CCOc1cc(/C=N/NC(=O)CC2(C)OCCO2)ccc1OCc1ccccc1 +545868,CCOc1c(OCc2ccccc2)ccc(/C=N/NC(=O)CC2(C)OCCO2)c1,399.19145,[M+H]+,30.0,test,CCOc1cc(/C=N/NC(=O)CC2(C)OCCO2)ccc1OCc1ccccc1 +545869,CCOc1c(OCc2ccccc2)ccc(/C=N/NC(=O)CC2(C)OCCO2)c1,399.19145,[M+H]+,20.0,test,CCOc1cc(/C=N/NC(=O)CC2(C)OCCO2)ccc1OCc1ccccc1 +545870,COCCCn1c(C2CCCCC2)nc2c(c(=O)c3c(cc(OC)cc3)o2)c1=O,399.19145,[M+H]+,20.0,test,COCCCn1c(C2CCCCC2)nc2oc3cc(OC)ccc3c(=O)c2c1=O +545871,COCCCn1c(C2CCCCC2)nc2c(c(=O)c3c(cc(OC)cc3)o2)c1=O,399.19145,[M+H]+,20.0,test,COCCCn1c(C2CCCCC2)nc2oc3cc(OC)ccc3c(=O)c2c1=O +545872,COCCCn1c(C2CCCCC2)nc2c(c(=O)c3c(cc(OC)cc3)o2)c1=O,399.19145,[M+H]+,60.0,test,COCCCn1c(C2CCCCC2)nc2oc3cc(OC)ccc3c(=O)c2c1=O +545873,COCCCn1c(C2CCCCC2)nc2c(c(=O)c3c(cc(OC)cc3)o2)c1=O,399.19145,[M+H]+,20.0,test,COCCCn1c(C2CCCCC2)nc2oc3cc(OC)ccc3c(=O)c2c1=O +545874,COCCCn1c(C2CCCCC2)nc2c(c(=O)c3c(cc(OC)cc3)o2)c1=O,399.19145,[M+H]+,45.0,test,COCCCn1c(C2CCCCC2)nc2oc3cc(OC)ccc3c(=O)c2c1=O +545875,COCCCn1c(C2CCCCC2)nc2c(c(=O)c3c(cc(OC)cc3)o2)c1=O,399.19145,[M+H]+,60.0,test,COCCCn1c(C2CCCCC2)nc2oc3cc(OC)ccc3c(=O)c2c1=O +545876,COCCCn1c(C2CCCCC2)nc2c(c(=O)c3c(cc(OC)cc3)o2)c1=O,399.19145,[M+H]+,20.0,test,COCCCn1c(C2CCCCC2)nc2oc3cc(OC)ccc3c(=O)c2c1=O +545877,COCCCn1c(C2CCCCC2)nc2c(c(=O)c3c(cc(OC)cc3)o2)c1=O,399.19145,[M+H]+,45.0,test,COCCCn1c(C2CCCCC2)nc2oc3cc(OC)ccc3c(=O)c2c1=O +545878,COCCCn1c(C2CCCCC2)nc2c(c(=O)c3c(cc(OC)cc3)o2)c1=O,421.17339,[M+Na]+,20.0,test,COCCCn1c(C2CCCCC2)nc2oc3cc(OC)ccc3c(=O)c2c1=O +545879,COCCCn1c(C2CCCCC2)nc2c(c(=O)c3c(cc(OC)cc3)o2)c1=O,421.17339,[M+Na]+,20.0,test,COCCCn1c(C2CCCCC2)nc2oc3cc(OC)ccc3c(=O)c2c1=O +545880,COCCCn1c(C2CCCCC2)nc2c(c(=O)c3c(cc(OC)cc3)o2)c1=O,421.17339,[M+Na]+,60.0,test,COCCCn1c(C2CCCCC2)nc2oc3cc(OC)ccc3c(=O)c2c1=O +545881,COCCCn1c(C2CCCCC2)nc2c(c(=O)c3c(cc(OC)cc3)o2)c1=O,421.17339,[M+Na]+,20.0,test,COCCCn1c(C2CCCCC2)nc2oc3cc(OC)ccc3c(=O)c2c1=O +545882,COCCCn1c(C2CCCCC2)nc2c(c(=O)c3c(cc(OC)cc3)o2)c1=O,421.17339,[M+Na]+,60.0,test,COCCCn1c(C2CCCCC2)nc2oc3cc(OC)ccc3c(=O)c2c1=O +545883,COC(=O)C(Cc1ccccc1)NC(=O)CCCNC(=O)c1cc(OC)ccc1,397.1769,[M-H]-,20.0,test,COC(=O)C(Cc1ccccc1)NC(=O)CCCNC(=O)c1cccc(OC)c1 +545884,COC(=O)C(Cc1ccccc1)NC(=O)CCCNC(=O)c1cc(OC)ccc1,397.1769,[M-H]-,20.0,test,COC(=O)C(Cc1ccccc1)NC(=O)CCCNC(=O)c1cccc(OC)c1 +545885,COC(=O)C(Cc1ccccc1)NC(=O)CCCNC(=O)c1cc(OC)ccc1,397.1769,[M-H]-,60.0,test,COC(=O)C(Cc1ccccc1)NC(=O)CCCNC(=O)c1cccc(OC)c1 +545886,COC(=O)C(Cc1ccccc1)NC(=O)CCCNC(=O)c1cc(OC)ccc1,397.1769,[M-H]-,15.0,test,COC(=O)C(Cc1ccccc1)NC(=O)CCCNC(=O)c1cccc(OC)c1 +545887,COC(=O)C(Cc1ccccc1)NC(=O)CCCNC(=O)c1cc(OC)ccc1,397.1769,[M-H]-,20.0,test,COC(=O)C(Cc1ccccc1)NC(=O)CCCNC(=O)c1cccc(OC)c1 +545888,COC(=O)C(Cc1ccccc1)NC(=O)CCCNC(=O)c1cc(OC)ccc1,443.18237,[M+FA]-,20.0,test,COC(=O)C(Cc1ccccc1)NC(=O)CCCNC(=O)c1cccc(OC)c1 +545889,COC(=O)C(Cc1ccccc1)NC(=O)CCCNC(=O)c1cc(OC)ccc1,443.18237,[M+FA]-,20.0,test,COC(=O)C(Cc1ccccc1)NC(=O)CCCNC(=O)c1cccc(OC)c1 +545890,COC(=O)C(Cc1ccccc1)NC(=O)CCCNC(=O)c1cc(OC)ccc1,443.18237,[M+FA]-,60.0,test,COC(=O)C(Cc1ccccc1)NC(=O)CCCNC(=O)c1cccc(OC)c1 +545891,COC(=O)C(Cc1ccccc1)NC(=O)CCCNC(=O)c1cc(OC)ccc1,443.18237,[M+FA]-,15.0,test,COC(=O)C(Cc1ccccc1)NC(=O)CCCNC(=O)c1cccc(OC)c1 +545892,COC(=O)C(Cc1ccccc1)NC(=O)CCCNC(=O)c1cc(OC)ccc1,443.18237,[M+FA]-,20.0,test,COC(=O)C(Cc1ccccc1)NC(=O)CCCNC(=O)c1cccc(OC)c1 +545893,COC(=O)C(Cc1ccccc1)NC(=O)CCCNC(=O)c1cc(OC)ccc1,399.19145,[M+H]+,20.0,test,COC(=O)C(Cc1ccccc1)NC(=O)CCCNC(=O)c1cccc(OC)c1 +545894,COC(=O)C(Cc1ccccc1)NC(=O)CCCNC(=O)c1cc(OC)ccc1,399.19145,[M+H]+,20.0,test,COC(=O)C(Cc1ccccc1)NC(=O)CCCNC(=O)c1cccc(OC)c1 +545895,COC(=O)C(Cc1ccccc1)NC(=O)CCCNC(=O)c1cc(OC)ccc1,399.19145,[M+H]+,60.0,test,COC(=O)C(Cc1ccccc1)NC(=O)CCCNC(=O)c1cccc(OC)c1 +545896,COC(=O)C(Cc1ccccc1)NC(=O)CCCNC(=O)c1cc(OC)ccc1,399.19145,[M+H]+,30.0,test,COC(=O)C(Cc1ccccc1)NC(=O)CCCNC(=O)c1cccc(OC)c1 +545897,COC(=O)C(Cc1ccccc1)NC(=O)CCCNC(=O)c1cc(OC)ccc1,399.19145,[M+H]+,20.0,test,COC(=O)C(Cc1ccccc1)NC(=O)CCCNC(=O)c1cccc(OC)c1 +545898,COC(=O)C(Cc1ccccc1)NC(=O)CCCNC(=O)c1cc(OC)ccc1,399.19145,[M+H]+,60.0,test,COC(=O)C(Cc1ccccc1)NC(=O)CCCNC(=O)c1cccc(OC)c1 +545899,COC(=O)C(Cc1ccccc1)NC(=O)CCCNC(=O)c1cc(OC)ccc1,399.19145,[M+H]+,30.0,test,COC(=O)C(Cc1ccccc1)NC(=O)CCCNC(=O)c1cccc(OC)c1 +545900,COC(=O)C(Cc1ccccc1)NC(=O)CCCNC(=O)c1cc(OC)ccc1,399.19145,[M+H]+,20.0,test,COC(=O)C(Cc1ccccc1)NC(=O)CCCNC(=O)c1cccc(OC)c1 +545901,COc1cccc(C(=O)NC2CCCC(OC(=O)Nc3ccccc3)C2)c1OC,399.19145,[M+H]+,20.0,test,COc1cccc(C(=O)NC2CCCC(OC(=O)Nc3ccccc3)C2)c1OC +545902,COc1cccc(C(=O)NC2CCCC(OC(=O)Nc3ccccc3)C2)c1OC,399.19145,[M+H]+,20.0,test,COc1cccc(C(=O)NC2CCCC(OC(=O)Nc3ccccc3)C2)c1OC +545903,COc1cccc(C(=O)NC2CCCC(OC(=O)Nc3ccccc3)C2)c1OC,399.19145,[M+H]+,60.0,test,COc1cccc(C(=O)NC2CCCC(OC(=O)Nc3ccccc3)C2)c1OC +545904,COc1cccc(C(=O)NC2CCCC(OC(=O)Nc3ccccc3)C2)c1OC,399.19145,[M+H]+,15.0,test,COc1cccc(C(=O)NC2CCCC(OC(=O)Nc3ccccc3)C2)c1OC +545905,COc1cccc(C(=O)NC2CCCC(OC(=O)Nc3ccccc3)C2)c1OC,399.19145,[M+H]+,20.0,test,COc1cccc(C(=O)NC2CCCC(OC(=O)Nc3ccccc3)C2)c1OC +545906,COc1cccc(C(=O)NC2CCCC(OC(=O)Nc3ccccc3)C2)c1OC,399.19145,[M+H]+,60.0,test,COc1cccc(C(=O)NC2CCCC(OC(=O)Nc3ccccc3)C2)c1OC +545907,COc1cccc(C(=O)NC2CCCC(OC(=O)Nc3ccccc3)C2)c1OC,399.19145,[M+H]+,20.0,test,COc1cccc(C(=O)NC2CCCC(OC(=O)Nc3ccccc3)C2)c1OC +545908,COc1cccc(C(=O)NC2CCCC(OC(=O)Nc3ccccc3)C2)c1OC,399.19145,[M+H]+,15.0,test,COc1cccc(C(=O)NC2CCCC(OC(=O)Nc3ccccc3)C2)c1OC +545909,O=C(c1ccnn1C1CCCC1)N1CCC(c2c[nH]c3ccccc23)CC1,361.20339,[M-H]-,20.0,test,O=C(c1ccnn1C1CCCC1)N1CCC(c2c[nH]c3ccccc23)CC1 +545910,O=C(c1ccnn1C1CCCC1)N1CCC(c2c[nH]c3ccccc23)CC1,361.20339,[M-H]-,20.0,test,O=C(c1ccnn1C1CCCC1)N1CCC(c2c[nH]c3ccccc23)CC1 +545911,O=C(c1ccnn1C1CCCC1)N1CCC(c2c[nH]c3ccccc23)CC1,361.20339,[M-H]-,60.0,test,O=C(c1ccnn1C1CCCC1)N1CCC(c2c[nH]c3ccccc23)CC1 +545912,O=C(c1ccnn1C1CCCC1)N1CCC(c2c[nH]c3ccccc23)CC1,361.20339,[M-H]-,20.0,test,O=C(c1ccnn1C1CCCC1)N1CCC(c2c[nH]c3ccccc23)CC1 +545913,O=C(c1ccnn1C1CCCC1)N1CCC(c2c[nH]c3ccccc23)CC1,361.20339,[M-H]-,60.0,test,O=C(c1ccnn1C1CCCC1)N1CCC(c2c[nH]c3ccccc23)CC1 +545914,O=C(c1ccnn1C1CCCC1)N1CCC(c2c[nH]c3ccccc23)CC1,407.20886,[M+FA]-,15.0,test,O=C(c1ccnn1C1CCCC1)N1CCC(c2c[nH]c3ccccc23)CC1 +545915,O=C(c1ccnn1C1CCCC1)N1CCC(c2c[nH]c3ccccc23)CC1,407.20886,[M+FA]-,15.0,test,O=C(c1ccnn1C1CCCC1)N1CCC(c2c[nH]c3ccccc23)CC1 +545916,O=C(c1ccnn1C1CCCC1)N1CCC(c2c[nH]c3ccccc23)CC1,407.20886,[M+FA]-,20.0,test,O=C(c1ccnn1C1CCCC1)N1CCC(c2c[nH]c3ccccc23)CC1 +545917,O=C(c1ccnn1C1CCCC1)N1CCC(c2c[nH]c3ccccc23)CC1,407.20886,[M+FA]-,60.0,test,O=C(c1ccnn1C1CCCC1)N1CCC(c2c[nH]c3ccccc23)CC1 +545918,O=C(c1ccnn1C1CCCC1)N1CCC(c2c[nH]c3ccccc23)CC1,407.20886,[M+FA]-,15.0,test,O=C(c1ccnn1C1CCCC1)N1CCC(c2c[nH]c3ccccc23)CC1 +545919,O=C(c1ccnn1C1CCCC1)N1CCC(c2c[nH]c3ccccc23)CC1,363.21794,[M+H]+,20.0,test,O=C(c1ccnn1C1CCCC1)N1CCC(c2c[nH]c3ccccc23)CC1 +545920,O=C(c1ccnn1C1CCCC1)N1CCC(c2c[nH]c3ccccc23)CC1,363.21794,[M+H]+,20.0,test,O=C(c1ccnn1C1CCCC1)N1CCC(c2c[nH]c3ccccc23)CC1 +545921,O=C(c1ccnn1C1CCCC1)N1CCC(c2c[nH]c3ccccc23)CC1,363.21794,[M+H]+,60.0,test,O=C(c1ccnn1C1CCCC1)N1CCC(c2c[nH]c3ccccc23)CC1 +545922,O=C(c1ccnn1C1CCCC1)N1CCC(c2c[nH]c3ccccc23)CC1,363.21794,[M+H]+,30.0,test,O=C(c1ccnn1C1CCCC1)N1CCC(c2c[nH]c3ccccc23)CC1 +545923,O=C(c1ccnn1C1CCCC1)N1CCC(c2c[nH]c3ccccc23)CC1,363.21794,[M+H]+,20.0,test,O=C(c1ccnn1C1CCCC1)N1CCC(c2c[nH]c3ccccc23)CC1 +545924,COc1ccc(-c2c(CN3C[C@@H](CN)[C@H](c4ccccc4)C3)cn[nH]2)cc1,363.21794,[M+H]+,20.0,test,COc1ccc(-c2[nH]ncc2CN2C[C@@H](CN)[C@H](c3ccccc3)C2)cc1 +545925,COc1ccc(-c2c(CN3C[C@@H](CN)[C@H](c4ccccc4)C3)cn[nH]2)cc1,363.21794,[M+H]+,20.0,test,COc1ccc(-c2[nH]ncc2CN2C[C@@H](CN)[C@H](c3ccccc3)C2)cc1 +545926,COc1ccc(-c2c(CN3C[C@@H](CN)[C@H](c4ccccc4)C3)cn[nH]2)cc1,363.21794,[M+H]+,60.0,test,COc1ccc(-c2[nH]ncc2CN2C[C@@H](CN)[C@H](c3ccccc3)C2)cc1 +545927,COc1ccc(-c2c(CN3C[C@@H](CN)[C@H](c4ccccc4)C3)cn[nH]2)cc1,363.21794,[M+H]+,30.0,test,COc1ccc(-c2[nH]ncc2CN2C[C@@H](CN)[C@H](c3ccccc3)C2)cc1 +545928,COc1ccc(-c2c(CN3C[C@@H](CN)[C@H](c4ccccc4)C3)cn[nH]2)cc1,363.21794,[M+H]+,20.0,test,COc1ccc(-c2[nH]ncc2CN2C[C@@H](CN)[C@H](c3ccccc3)C2)cc1 +545929,COc1ccc(-c2c(CN3C[C@@H](CN)[C@H](c4ccccc4)C3)cn[nH]2)cc1,363.21794,[M+H]+,60.0,test,COc1ccc(-c2[nH]ncc2CN2C[C@@H](CN)[C@H](c3ccccc3)C2)cc1 +545930,COc1ccc(-c2c(CN3C[C@@H](CN)[C@H](c4ccccc4)C3)cn[nH]2)cc1,363.21794,[M+H]+,30.0,test,COc1ccc(-c2[nH]ncc2CN2C[C@@H](CN)[C@H](c3ccccc3)C2)cc1 +545931,COc1ccc(-c2c(CN3C[C@@H](CN)[C@H](c4ccccc4)C3)cn[nH]2)cc1,363.21794,[M+H]+,20.0,test,COc1ccc(-c2[nH]ncc2CN2C[C@@H](CN)[C@H](c3ccccc3)C2)cc1 +545932,CCc1ccc(-c2cn3cc(C(=O)N4CCCN(C)CC4)ccc3n2)cc1,362.21011,[M]+,20.0,test,CCc1ccc(-c2cn3cc(C(=O)N4CCCN(C)CC4)ccc3n2)cc1 +545933,CCc1ccc(-c2cn3cc(C(=O)N4CCCN(C)CC4)ccc3n2)cc1,362.21011,[M]+,20.0,test,CCc1ccc(-c2cn3cc(C(=O)N4CCCN(C)CC4)ccc3n2)cc1 +545934,CCc1ccc(-c2cn3cc(C(=O)N4CCCN(C)CC4)ccc3n2)cc1,362.21011,[M]+,45.0,test,CCc1ccc(-c2cn3cc(C(=O)N4CCCN(C)CC4)ccc3n2)cc1 +545935,CCc1ccc(-c2cn3cc(C(=O)N4CCCN(C)CC4)ccc3n2)cc1,362.21011,[M]+,60.0,test,CCc1ccc(-c2cn3cc(C(=O)N4CCCN(C)CC4)ccc3n2)cc1 +545936,CCc1ccc(-c2cn3cc(C(=O)N4CCCN(C)CC4)ccc3n2)cc1,362.21011,[M]+,20.0,test,CCc1ccc(-c2cn3cc(C(=O)N4CCCN(C)CC4)ccc3n2)cc1 +545937,CCc1ccc(-c2cn3cc(C(=O)N4CCCN(C)CC4)ccc3n2)cc1,363.21794,[M+H]+,20.0,test,CCc1ccc(-c2cn3cc(C(=O)N4CCCN(C)CC4)ccc3n2)cc1 +545938,CCc1ccc(-c2cn3cc(C(=O)N4CCCN(C)CC4)ccc3n2)cc1,363.21794,[M+H]+,20.0,test,CCc1ccc(-c2cn3cc(C(=O)N4CCCN(C)CC4)ccc3n2)cc1 +545939,CCc1ccc(-c2cn3cc(C(=O)N4CCCN(C)CC4)ccc3n2)cc1,363.21794,[M+H]+,60.0,test,CCc1ccc(-c2cn3cc(C(=O)N4CCCN(C)CC4)ccc3n2)cc1 +545940,CCc1ccc(-c2cn3cc(C(=O)N4CCCN(C)CC4)ccc3n2)cc1,363.21794,[M+H]+,15.0,test,CCc1ccc(-c2cn3cc(C(=O)N4CCCN(C)CC4)ccc3n2)cc1 +545941,CCc1ccc(-c2cn3cc(C(=O)N4CCCN(C)CC4)ccc3n2)cc1,363.21794,[M+H]+,20.0,test,CCc1ccc(-c2cn3cc(C(=O)N4CCCN(C)CC4)ccc3n2)cc1 +545942,CCc1ccc(-c2cn3cc(C(=O)N4CCCN(C)CC4)ccc3n2)cc1,363.21794,[M+H]+,20.0,test,CCc1ccc(-c2cn3cc(C(=O)N4CCCN(C)CC4)ccc3n2)cc1 +545943,CCc1ccc(-c2cn3cc(C(=O)N4CCCN(C)CC4)ccc3n2)cc1,363.21794,[M+H]+,20.0,test,CCc1ccc(-c2cn3cc(C(=O)N4CCCN(C)CC4)ccc3n2)cc1 +545944,CCc1ccc(-c2cn3cc(C(=O)N4CCCN(C)CC4)ccc3n2)cc1,363.21794,[M+H]+,45.0,test,CCc1ccc(-c2cn3cc(C(=O)N4CCCN(C)CC4)ccc3n2)cc1 +545945,CCc1ccc(-c2cn3cc(C(=O)N4CCCN(C)CC4)ccc3n2)cc1,363.21794,[M+H]+,60.0,test,CCc1ccc(-c2cn3cc(C(=O)N4CCCN(C)CC4)ccc3n2)cc1 +545946,CCc1ccc(-c2cn3cc(C(=O)N4CCCN(C)CC4)ccc3n2)cc1,363.21794,[M+H]+,20.0,test,CCc1ccc(-c2cn3cc(C(=O)N4CCCN(C)CC4)ccc3n2)cc1 +545947,CCn1c(C2CCN(C(=O)CCCc3ccccc3)C2)nc2cccnc21,363.21794,[M+H]+,20.0,test,CCn1c(C2CCN(C(=O)CCCc3ccccc3)C2)nc2cccnc21 +545948,CCn1c(C2CCN(C(=O)CCCc3ccccc3)C2)nc2cccnc21,363.21794,[M+H]+,20.0,test,CCn1c(C2CCN(C(=O)CCCc3ccccc3)C2)nc2cccnc21 +545949,CCn1c(C2CCN(C(=O)CCCc3ccccc3)C2)nc2cccnc21,363.21794,[M+H]+,45.0,test,CCn1c(C2CCN(C(=O)CCCc3ccccc3)C2)nc2cccnc21 +545950,CCn1c(C2CCN(C(=O)CCCc3ccccc3)C2)nc2cccnc21,363.21794,[M+H]+,60.0,test,CCn1c(C2CCN(C(=O)CCCc3ccccc3)C2)nc2cccnc21 +545951,CCn1c(C2CCN(C(=O)CCCc3ccccc3)C2)nc2cccnc21,363.21794,[M+H]+,20.0,test,CCn1c(C2CCN(C(=O)CCCc3ccccc3)C2)nc2cccnc21 +545952,CCn1c(C2CCN(C(=O)CCCc3ccccc3)C2)nc2cccnc21,363.21794,[M+H]+,45.0,test,CCn1c(C2CCN(C(=O)CCCc3ccccc3)C2)nc2cccnc21 +545953,CCn1c(C2CCN(C(=O)CCCc3ccccc3)C2)nc2cccnc21,363.21794,[M+H]+,60.0,test,CCn1c(C2CCN(C(=O)CCCc3ccccc3)C2)nc2cccnc21 +545954,CCn1c(C2CCN(C(=O)CCCc3ccccc3)C2)nc2cccnc21,363.21794,[M+H]+,20.0,test,CCn1c(C2CCN(C(=O)CCCc3ccccc3)C2)nc2cccnc21 +545955,Cc1ccc(S(=O)(=O)N2CCN(c3c4c5c(CCCC5)sc4nc(C)n3)CC2)cc1,443.15699,[M+H]+,20.0,test,Cc1ccc(S(=O)(=O)N2CCN(c3nc(C)nc4sc5c(c34)CCCC5)CC2)cc1 +545956,Cc1ccc(S(=O)(=O)N2CCN(c3c4c5c(CCCC5)sc4nc(C)n3)CC2)cc1,443.15699,[M+H]+,20.0,test,Cc1ccc(S(=O)(=O)N2CCN(c3nc(C)nc4sc5c(c34)CCCC5)CC2)cc1 +545957,Cc1ccc(S(=O)(=O)N2CCN(c3c4c5c(CCCC5)sc4nc(C)n3)CC2)cc1,443.15699,[M+H]+,60.0,test,Cc1ccc(S(=O)(=O)N2CCN(c3nc(C)nc4sc5c(c34)CCCC5)CC2)cc1 +545958,Cc1ccc(S(=O)(=O)N2CCN(c3c4c5c(CCCC5)sc4nc(C)n3)CC2)cc1,443.15699,[M+H]+,20.0,test,Cc1ccc(S(=O)(=O)N2CCN(c3nc(C)nc4sc5c(c34)CCCC5)CC2)cc1 +545959,Cc1ccc(S(=O)(=O)N2CCN(c3c4c5c(CCCC5)sc4nc(C)n3)CC2)cc1,443.15699,[M+H]+,60.0,test,Cc1ccc(S(=O)(=O)N2CCN(c3nc(C)nc4sc5c(c34)CCCC5)CC2)cc1 +545960,Cc1ccc(S(=O)(=O)N2CCN(c3c4c5c(CCCC5)sc4nc(C)n3)CC2)cc1,443.15699,[M+H]+,20.0,test,Cc1ccc(S(=O)(=O)N2CCN(c3nc(C)nc4sc5c(c34)CCCC5)CC2)cc1 +545961,Cc1ccc(N(C)S(=O)(=O)c2cc(-c3[nH]ncc3C(=O)N3CCCCC3)oc2C)cc1,441.1602,[M-H]-,20.0,test,Cc1ccc(N(C)S(=O)(=O)c2cc(-c3[nH]ncc3C(=O)N3CCCCC3)oc2C)cc1 +545962,Cc1ccc(N(C)S(=O)(=O)c2cc(-c3[nH]ncc3C(=O)N3CCCCC3)oc2C)cc1,441.1602,[M-H]-,20.0,test,Cc1ccc(N(C)S(=O)(=O)c2cc(-c3[nH]ncc3C(=O)N3CCCCC3)oc2C)cc1 +545963,Cc1ccc(N(C)S(=O)(=O)c2cc(-c3[nH]ncc3C(=O)N3CCCCC3)oc2C)cc1,441.1602,[M-H]-,45.0,test,Cc1ccc(N(C)S(=O)(=O)c2cc(-c3[nH]ncc3C(=O)N3CCCCC3)oc2C)cc1 +545964,Cc1ccc(N(C)S(=O)(=O)c2cc(-c3[nH]ncc3C(=O)N3CCCCC3)oc2C)cc1,441.1602,[M-H]-,60.0,test,Cc1ccc(N(C)S(=O)(=O)c2cc(-c3[nH]ncc3C(=O)N3CCCCC3)oc2C)cc1 +545965,Cc1ccc(N(C)S(=O)(=O)c2cc(-c3[nH]ncc3C(=O)N3CCCCC3)oc2C)cc1,441.1602,[M-H]-,20.0,test,Cc1ccc(N(C)S(=O)(=O)c2cc(-c3[nH]ncc3C(=O)N3CCCCC3)oc2C)cc1 +545966,Cc1ccc(N(C)S(=O)(=O)c2cc(-c3[nH]ncc3C(=O)N3CCCCC3)oc2C)cc1,441.1602,[M-H]-,45.0,test,Cc1ccc(N(C)S(=O)(=O)c2cc(-c3[nH]ncc3C(=O)N3CCCCC3)oc2C)cc1 +545967,Cc1ccc(N(C)S(=O)(=O)c2cc(-c3[nH]ncc3C(=O)N3CCCCC3)oc2C)cc1,441.1602,[M-H]-,60.0,test,Cc1ccc(N(C)S(=O)(=O)c2cc(-c3[nH]ncc3C(=O)N3CCCCC3)oc2C)cc1 +545968,Cc1ccc(N(C)S(=O)(=O)c2cc(-c3[nH]ncc3C(=O)N3CCCCC3)oc2C)cc1,441.1602,[M-H]-,20.0,test,Cc1ccc(N(C)S(=O)(=O)c2cc(-c3[nH]ncc3C(=O)N3CCCCC3)oc2C)cc1 +545969,Cc1ccc(N(C)S(=O)(=O)c2cc(-c3[nH]ncc3C(=O)N3CCCCC3)oc2C)cc1,477.13688,[M+Cl]-,20.0,test,Cc1ccc(N(C)S(=O)(=O)c2cc(-c3[nH]ncc3C(=O)N3CCCCC3)oc2C)cc1 +545970,Cc1ccc(N(C)S(=O)(=O)c2cc(-c3[nH]ncc3C(=O)N3CCCCC3)oc2C)cc1,477.13688,[M+Cl]-,20.0,test,Cc1ccc(N(C)S(=O)(=O)c2cc(-c3[nH]ncc3C(=O)N3CCCCC3)oc2C)cc1 +545971,Cc1ccc(N(C)S(=O)(=O)c2cc(-c3[nH]ncc3C(=O)N3CCCCC3)oc2C)cc1,477.13688,[M+Cl]-,60.0,test,Cc1ccc(N(C)S(=O)(=O)c2cc(-c3[nH]ncc3C(=O)N3CCCCC3)oc2C)cc1 +545972,Cc1ccc(N(C)S(=O)(=O)c2cc(-c3[nH]ncc3C(=O)N3CCCCC3)oc2C)cc1,477.13688,[M+Cl]-,15.0,test,Cc1ccc(N(C)S(=O)(=O)c2cc(-c3[nH]ncc3C(=O)N3CCCCC3)oc2C)cc1 +545973,Cc1ccc(N(C)S(=O)(=O)c2cc(-c3[nH]ncc3C(=O)N3CCCCC3)oc2C)cc1,487.16568,[M+FA]-,20.0,test,Cc1ccc(N(C)S(=O)(=O)c2cc(-c3[nH]ncc3C(=O)N3CCCCC3)oc2C)cc1 +545974,Cc1ccc(N(C)S(=O)(=O)c2cc(-c3[nH]ncc3C(=O)N3CCCCC3)oc2C)cc1,487.16568,[M+FA]-,20.0,test,Cc1ccc(N(C)S(=O)(=O)c2cc(-c3[nH]ncc3C(=O)N3CCCCC3)oc2C)cc1 +545975,Cc1ccc(N(C)S(=O)(=O)c2cc(-c3[nH]ncc3C(=O)N3CCCCC3)oc2C)cc1,487.16568,[M+FA]-,60.0,test,Cc1ccc(N(C)S(=O)(=O)c2cc(-c3[nH]ncc3C(=O)N3CCCCC3)oc2C)cc1 +545976,Cc1ccc(N(C)S(=O)(=O)c2cc(-c3[nH]ncc3C(=O)N3CCCCC3)oc2C)cc1,487.16568,[M+FA]-,30.0,test,Cc1ccc(N(C)S(=O)(=O)c2cc(-c3[nH]ncc3C(=O)N3CCCCC3)oc2C)cc1 +545977,Cc1ccc(N(C)S(=O)(=O)c2cc(-c3[nH]ncc3C(=O)N3CCCCC3)oc2C)cc1,487.16568,[M+FA]-,20.0,test,Cc1ccc(N(C)S(=O)(=O)c2cc(-c3[nH]ncc3C(=O)N3CCCCC3)oc2C)cc1 +545978,Cc1oc(-c2[nH]ncc2C(=O)N2CCCC2)cc1S(=O)(=O)NCCCc1ccccc1,441.1602,[M-H]-,20.0,test,Cc1oc(-c2[nH]ncc2C(=O)N2CCCC2)cc1S(=O)(=O)NCCCc1ccccc1 +545979,Cc1oc(-c2[nH]ncc2C(=O)N2CCCC2)cc1S(=O)(=O)NCCCc1ccccc1,441.1602,[M-H]-,20.0,test,Cc1oc(-c2[nH]ncc2C(=O)N2CCCC2)cc1S(=O)(=O)NCCCc1ccccc1 +545980,Cc1oc(-c2[nH]ncc2C(=O)N2CCCC2)cc1S(=O)(=O)NCCCc1ccccc1,441.1602,[M-H]-,45.0,test,Cc1oc(-c2[nH]ncc2C(=O)N2CCCC2)cc1S(=O)(=O)NCCCc1ccccc1 +545981,Cc1oc(-c2[nH]ncc2C(=O)N2CCCC2)cc1S(=O)(=O)NCCCc1ccccc1,441.1602,[M-H]-,60.0,test,Cc1oc(-c2[nH]ncc2C(=O)N2CCCC2)cc1S(=O)(=O)NCCCc1ccccc1 +545982,Cc1oc(-c2[nH]ncc2C(=O)N2CCCC2)cc1S(=O)(=O)NCCCc1ccccc1,441.1602,[M-H]-,20.0,test,Cc1oc(-c2[nH]ncc2C(=O)N2CCCC2)cc1S(=O)(=O)NCCCc1ccccc1 +545983,Cc1oc(-c2[nH]ncc2C(=O)N2CCCC2)cc1S(=O)(=O)NCCCc1ccccc1,441.1602,[M-H]-,45.0,test,Cc1oc(-c2[nH]ncc2C(=O)N2CCCC2)cc1S(=O)(=O)NCCCc1ccccc1 +545984,Cc1oc(-c2[nH]ncc2C(=O)N2CCCC2)cc1S(=O)(=O)NCCCc1ccccc1,441.1602,[M-H]-,60.0,test,Cc1oc(-c2[nH]ncc2C(=O)N2CCCC2)cc1S(=O)(=O)NCCCc1ccccc1 +545985,Cc1oc(-c2[nH]ncc2C(=O)N2CCCC2)cc1S(=O)(=O)NCCCc1ccccc1,441.1602,[M-H]-,20.0,test,Cc1oc(-c2[nH]ncc2C(=O)N2CCCC2)cc1S(=O)(=O)NCCCc1ccccc1 +545986,Cc1oc(-c2[nH]ncc2C(=O)N2CCCC2)cc1S(=O)(=O)NCCCc1ccccc1,487.16568,[M+FA]-,20.0,test,Cc1oc(-c2[nH]ncc2C(=O)N2CCCC2)cc1S(=O)(=O)NCCCc1ccccc1 +545987,Cc1oc(-c2[nH]ncc2C(=O)N2CCCC2)cc1S(=O)(=O)NCCCc1ccccc1,487.16568,[M+FA]-,20.0,test,Cc1oc(-c2[nH]ncc2C(=O)N2CCCC2)cc1S(=O)(=O)NCCCc1ccccc1 +545988,Cc1oc(-c2[nH]ncc2C(=O)N2CCCC2)cc1S(=O)(=O)NCCCc1ccccc1,487.16568,[M+FA]-,60.0,test,Cc1oc(-c2[nH]ncc2C(=O)N2CCCC2)cc1S(=O)(=O)NCCCc1ccccc1 +545989,Cc1oc(-c2[nH]ncc2C(=O)N2CCCC2)cc1S(=O)(=O)NCCCc1ccccc1,487.16568,[M+FA]-,15.0,test,Cc1oc(-c2[nH]ncc2C(=O)N2CCCC2)cc1S(=O)(=O)NCCCc1ccccc1 +545990,Cc1oc(-c2[nH]ncc2C(=O)N2CCCC2)cc1S(=O)(=O)NCCCc1ccccc1,487.16568,[M+FA]-,20.0,test,Cc1oc(-c2[nH]ncc2C(=O)N2CCCC2)cc1S(=O)(=O)NCCCc1ccccc1 +545991,Cc1cccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc(-c4cc(C)[nH]n4)o3)CC2)c1,441.1602,[M-H]-,20.0,test,Cc1cccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc(-c4cc(C)[nH]n4)o3)CC2)c1 +545992,Cc1cccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc(-c4cc(C)[nH]n4)o3)CC2)c1,441.1602,[M-H]-,20.0,test,Cc1cccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc(-c4cc(C)[nH]n4)o3)CC2)c1 +545993,Cc1cccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc(-c4cc(C)[nH]n4)o3)CC2)c1,441.1602,[M-H]-,45.0,test,Cc1cccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc(-c4cc(C)[nH]n4)o3)CC2)c1 +545994,Cc1cccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc(-c4cc(C)[nH]n4)o3)CC2)c1,441.1602,[M-H]-,60.0,test,Cc1cccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc(-c4cc(C)[nH]n4)o3)CC2)c1 +545995,Cc1cccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc(-c4cc(C)[nH]n4)o3)CC2)c1,441.1602,[M-H]-,20.0,test,Cc1cccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc(-c4cc(C)[nH]n4)o3)CC2)c1 +545996,Cc1cccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc(-c4cc(C)[nH]n4)o3)CC2)c1,441.1602,[M-H]-,45.0,test,Cc1cccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc(-c4cc(C)[nH]n4)o3)CC2)c1 +545997,Cc1cccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc(-c4cc(C)[nH]n4)o3)CC2)c1,441.1602,[M-H]-,60.0,test,Cc1cccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc(-c4cc(C)[nH]n4)o3)CC2)c1 +545998,Cc1cccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc(-c4cc(C)[nH]n4)o3)CC2)c1,441.1602,[M-H]-,20.0,test,Cc1cccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc(-c4cc(C)[nH]n4)o3)CC2)c1 +545999,O=C(NCCN1c2ccccc2N(C2CC2)S1(=O)=O)c1ccc(N2CCOCC2)cc1,443.17475,[M+H]+,20.0,test,O=C(NCCN1c2ccccc2N(C2CC2)S1(=O)=O)c1ccc(N2CCOCC2)cc1 +546000,O=C(NCCN1c2ccccc2N(C2CC2)S1(=O)=O)c1ccc(N2CCOCC2)cc1,443.17475,[M+H]+,20.0,test,O=C(NCCN1c2ccccc2N(C2CC2)S1(=O)=O)c1ccc(N2CCOCC2)cc1 +546001,O=C(NCCN1c2ccccc2N(C2CC2)S1(=O)=O)c1ccc(N2CCOCC2)cc1,443.17475,[M+H]+,60.0,test,O=C(NCCN1c2ccccc2N(C2CC2)S1(=O)=O)c1ccc(N2CCOCC2)cc1 +546002,O=C(NCCN1c2ccccc2N(C2CC2)S1(=O)=O)c1ccc(N2CCOCC2)cc1,443.17475,[M+H]+,20.0,test,O=C(NCCN1c2ccccc2N(C2CC2)S1(=O)=O)c1ccc(N2CCOCC2)cc1 +546003,O=C(NCCN1c2ccccc2N(C2CC2)S1(=O)=O)c1ccc(N2CCOCC2)cc1,443.17475,[M+H]+,45.0,test,O=C(NCCN1c2ccccc2N(C2CC2)S1(=O)=O)c1ccc(N2CCOCC2)cc1 +546004,O=C(NCCN1c2ccccc2N(C2CC2)S1(=O)=O)c1ccc(N2CCOCC2)cc1,443.17475,[M+H]+,20.0,test,O=C(NCCN1c2ccccc2N(C2CC2)S1(=O)=O)c1ccc(N2CCOCC2)cc1 +546005,O=C(NCCN1c2ccccc2N(C2CC2)S1(=O)=O)c1ccc(N2CCOCC2)cc1,443.17475,[M+H]+,60.0,test,O=C(NCCN1c2ccccc2N(C2CC2)S1(=O)=O)c1ccc(N2CCOCC2)cc1 +546006,COc1ccc(CNC(=O)N2CCN(Cc3nc(-c4ccco4)cs3)CC2)cc1OC,443.17475,[M+H]+,20.0,test,COc1ccc(CNC(=O)N2CCN(Cc3nc(-c4ccco4)cs3)CC2)cc1OC +546007,COc1ccc(CNC(=O)N2CCN(Cc3nc(-c4ccco4)cs3)CC2)cc1OC,443.17475,[M+H]+,20.0,test,COc1ccc(CNC(=O)N2CCN(Cc3nc(-c4ccco4)cs3)CC2)cc1OC +546008,COc1ccc(CNC(=O)N2CCN(Cc3nc(-c4ccco4)cs3)CC2)cc1OC,443.17475,[M+H]+,15.0,test,COc1ccc(CNC(=O)N2CCN(Cc3nc(-c4ccco4)cs3)CC2)cc1OC +546009,COc1ccc(CNC(=O)N2CCN(Cc3nc(-c4ccco4)cs3)CC2)cc1OC,443.17475,[M+H]+,60.0,test,COc1ccc(CNC(=O)N2CCN(Cc3nc(-c4ccco4)cs3)CC2)cc1OC +546010,COc1ccc(CNC(=O)N2CCN(Cc3nc(-c4ccco4)cs3)CC2)cc1OC,443.17475,[M+H]+,30.0,test,COc1ccc(CNC(=O)N2CCN(Cc3nc(-c4ccco4)cs3)CC2)cc1OC +546011,COc1ccc(CNC(=O)N2CCN(Cc3nc(-c4ccco4)cs3)CC2)cc1OC,443.17475,[M+H]+,20.0,test,COc1ccc(CNC(=O)N2CCN(Cc3nc(-c4ccco4)cs3)CC2)cc1OC +546012,COc1ccc(CNC(=O)N2CCN(Cc3nc(-c4ccco4)cs3)CC2)cc1OC,443.17475,[M+H]+,20.0,test,COc1ccc(CNC(=O)N2CCN(Cc3nc(-c4ccco4)cs3)CC2)cc1OC +546013,COc1ccc(CNC(=O)N2CCN(Cc3nc(-c4ccco4)cs3)CC2)cc1OC,443.17475,[M+H]+,60.0,test,COc1ccc(CNC(=O)N2CCN(Cc3nc(-c4ccco4)cs3)CC2)cc1OC +546014,COc1ccc(-n2c(N(C)C)nc3cc(C(=O)N4CCC5(CC4)OCCO5)sc32)cc1,442.16693,[M]+,20.0,test,COc1ccc(-n2c(N(C)C)nc3cc(C(=O)N4CCC5(CC4)OCCO5)sc32)cc1 +546015,COc1ccc(-n2c(N(C)C)nc3cc(C(=O)N4CCC5(CC4)OCCO5)sc32)cc1,442.16693,[M]+,20.0,test,COc1ccc(-n2c(N(C)C)nc3cc(C(=O)N4CCC5(CC4)OCCO5)sc32)cc1 +546016,COc1ccc(-n2c(N(C)C)nc3cc(C(=O)N4CCC5(CC4)OCCO5)sc32)cc1,442.16693,[M]+,60.0,test,COc1ccc(-n2c(N(C)C)nc3cc(C(=O)N4CCC5(CC4)OCCO5)sc32)cc1 +546017,COc1ccc(-n2c(N(C)C)nc3cc(C(=O)N4CCC5(CC4)OCCO5)sc32)cc1,442.16693,[M]+,20.0,test,COc1ccc(-n2c(N(C)C)nc3cc(C(=O)N4CCC5(CC4)OCCO5)sc32)cc1 +546018,COc1ccc(-n2c(N(C)C)nc3cc(C(=O)N4CCC5(CC4)OCCO5)sc32)cc1,442.16693,[M]+,60.0,test,COc1ccc(-n2c(N(C)C)nc3cc(C(=O)N4CCC5(CC4)OCCO5)sc32)cc1 +546019,COc1ccc(-n2c(N(C)C)nc3cc(C(=O)N4CCC5(CC4)OCCO5)sc32)cc1,443.17475,[M+H]+,20.0,test,COc1ccc(-n2c(N(C)C)nc3cc(C(=O)N4CCC5(CC4)OCCO5)sc32)cc1 +546020,COc1ccc(-n2c(N(C)C)nc3cc(C(=O)N4CCC5(CC4)OCCO5)sc32)cc1,443.17475,[M+H]+,20.0,test,COc1ccc(-n2c(N(C)C)nc3cc(C(=O)N4CCC5(CC4)OCCO5)sc32)cc1 +546021,COc1ccc(-n2c(N(C)C)nc3cc(C(=O)N4CCC5(CC4)OCCO5)sc32)cc1,443.17475,[M+H]+,60.0,test,COc1ccc(-n2c(N(C)C)nc3cc(C(=O)N4CCC5(CC4)OCCO5)sc32)cc1 +546022,COc1ccc(-n2c(N(C)C)nc3cc(C(=O)N4CCC5(CC4)OCCO5)sc32)cc1,443.17475,[M+H]+,20.0,test,COc1ccc(-n2c(N(C)C)nc3cc(C(=O)N4CCC5(CC4)OCCO5)sc32)cc1 +546023,COc1ccc(-n2c(N(C)C)nc3cc(C(=O)N4CCC5(CC4)OCCO5)sc32)cc1,443.17475,[M+H]+,60.0,test,COc1ccc(-n2c(N(C)C)nc3cc(C(=O)N4CCC5(CC4)OCCO5)sc32)cc1 +546024,COc1ccc(-n2c(N(C)C)nc3cc(C(=O)N4CCC5(CC4)OCCO5)sc32)cc1,443.17475,[M+H]+,20.0,test,COc1ccc(-n2c(N(C)C)nc3cc(C(=O)N4CCC5(CC4)OCCO5)sc32)cc1 +546025,Cc1ccc(N(C)S(=O)(=O)c2cc(-c3[nH]ncc3C(=O)N3CCCCC3)oc2C)cc1,443.17475,[M+H]+,20.0,test,Cc1ccc(N(C)S(=O)(=O)c2cc(-c3[nH]ncc3C(=O)N3CCCCC3)oc2C)cc1 +546026,Cc1ccc(N(C)S(=O)(=O)c2cc(-c3[nH]ncc3C(=O)N3CCCCC3)oc2C)cc1,443.17475,[M+H]+,20.0,test,Cc1ccc(N(C)S(=O)(=O)c2cc(-c3[nH]ncc3C(=O)N3CCCCC3)oc2C)cc1 +546027,Cc1ccc(N(C)S(=O)(=O)c2cc(-c3[nH]ncc3C(=O)N3CCCCC3)oc2C)cc1,443.17475,[M+H]+,60.0,test,Cc1ccc(N(C)S(=O)(=O)c2cc(-c3[nH]ncc3C(=O)N3CCCCC3)oc2C)cc1 +546028,Cc1ccc(N(C)S(=O)(=O)c2cc(-c3[nH]ncc3C(=O)N3CCCCC3)oc2C)cc1,443.17475,[M+H]+,30.0,test,Cc1ccc(N(C)S(=O)(=O)c2cc(-c3[nH]ncc3C(=O)N3CCCCC3)oc2C)cc1 +546029,Cc1ccc(N(C)S(=O)(=O)c2cc(-c3[nH]ncc3C(=O)N3CCCCC3)oc2C)cc1,443.17475,[M+H]+,20.0,test,Cc1ccc(N(C)S(=O)(=O)c2cc(-c3[nH]ncc3C(=O)N3CCCCC3)oc2C)cc1 +546030,Cc1ccc(N(C)S(=O)(=O)c2cc(-c3[nH]ncc3C(=O)N3CCCCC3)oc2C)cc1,443.17475,[M+H]+,60.0,test,Cc1ccc(N(C)S(=O)(=O)c2cc(-c3[nH]ncc3C(=O)N3CCCCC3)oc2C)cc1 +546031,Cc1ccc(N(C)S(=O)(=O)c2cc(-c3[nH]ncc3C(=O)N3CCCCC3)oc2C)cc1,443.17475,[M+H]+,30.0,test,Cc1ccc(N(C)S(=O)(=O)c2cc(-c3[nH]ncc3C(=O)N3CCCCC3)oc2C)cc1 +546032,Cc1ccc(N(C)S(=O)(=O)c2cc(-c3[nH]ncc3C(=O)N3CCCCC3)oc2C)cc1,443.17475,[M+H]+,20.0,test,Cc1ccc(N(C)S(=O)(=O)c2cc(-c3[nH]ncc3C(=O)N3CCCCC3)oc2C)cc1 +546033,Cc1cccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc(-c4cc(C)[nH]n4)o3)CC2)c1,443.17475,[M+H]+,20.0,test,Cc1cccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc(-c4cc(C)[nH]n4)o3)CC2)c1 +546034,Cc1cccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc(-c4cc(C)[nH]n4)o3)CC2)c1,443.17475,[M+H]+,20.0,test,Cc1cccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc(-c4cc(C)[nH]n4)o3)CC2)c1 +546035,Cc1cccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc(-c4cc(C)[nH]n4)o3)CC2)c1,443.17475,[M+H]+,60.0,test,Cc1cccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc(-c4cc(C)[nH]n4)o3)CC2)c1 +546036,Cc1cccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc(-c4cc(C)[nH]n4)o3)CC2)c1,443.17475,[M+H]+,30.0,test,Cc1cccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc(-c4cc(C)[nH]n4)o3)CC2)c1 +546037,Cc1cccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc(-c4cc(C)[nH]n4)o3)CC2)c1,443.17475,[M+H]+,20.0,test,Cc1cccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc(-c4cc(C)[nH]n4)o3)CC2)c1 +546038,Cc1cccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc(-c4cc(C)[nH]n4)o3)CC2)c1,443.17475,[M+H]+,60.0,test,Cc1cccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc(-c4cc(C)[nH]n4)o3)CC2)c1 +546039,Cc1cccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc(-c4cc(C)[nH]n4)o3)CC2)c1,443.17475,[M+H]+,30.0,test,Cc1cccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc(-c4cc(C)[nH]n4)o3)CC2)c1 +546040,Cc1cccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc(-c4cc(C)[nH]n4)o3)CC2)c1,443.17475,[M+H]+,20.0,test,Cc1cccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc(-c4cc(C)[nH]n4)o3)CC2)c1 +546041,Cc1oc(-c2[nH]ncc2C(=O)N2CCCC2)cc1S(=O)(=O)NCCCc1ccccc1,443.17475,[M+H]+,20.0,test,Cc1oc(-c2[nH]ncc2C(=O)N2CCCC2)cc1S(=O)(=O)NCCCc1ccccc1 +546042,Cc1oc(-c2[nH]ncc2C(=O)N2CCCC2)cc1S(=O)(=O)NCCCc1ccccc1,443.17475,[M+H]+,20.0,test,Cc1oc(-c2[nH]ncc2C(=O)N2CCCC2)cc1S(=O)(=O)NCCCc1ccccc1 +546043,Cc1oc(-c2[nH]ncc2C(=O)N2CCCC2)cc1S(=O)(=O)NCCCc1ccccc1,443.17475,[M+H]+,45.0,test,Cc1oc(-c2[nH]ncc2C(=O)N2CCCC2)cc1S(=O)(=O)NCCCc1ccccc1 +546044,Cc1oc(-c2[nH]ncc2C(=O)N2CCCC2)cc1S(=O)(=O)NCCCc1ccccc1,443.17475,[M+H]+,60.0,test,Cc1oc(-c2[nH]ncc2C(=O)N2CCCC2)cc1S(=O)(=O)NCCCc1ccccc1 +546045,Cc1oc(-c2[nH]ncc2C(=O)N2CCCC2)cc1S(=O)(=O)NCCCc1ccccc1,443.17475,[M+H]+,20.0,test,Cc1oc(-c2[nH]ncc2C(=O)N2CCCC2)cc1S(=O)(=O)NCCCc1ccccc1 +546046,Cc1oc(-c2[nH]ncc2C(=O)N2CCCC2)cc1S(=O)(=O)NCCCc1ccccc1,443.17475,[M+H]+,45.0,test,Cc1oc(-c2[nH]ncc2C(=O)N2CCCC2)cc1S(=O)(=O)NCCCc1ccccc1 +546047,Cc1oc(-c2[nH]ncc2C(=O)N2CCCC2)cc1S(=O)(=O)NCCCc1ccccc1,443.17475,[M+H]+,60.0,test,Cc1oc(-c2[nH]ncc2C(=O)N2CCCC2)cc1S(=O)(=O)NCCCc1ccccc1 +546048,Cc1oc(-c2[nH]ncc2C(=O)N2CCCC2)cc1S(=O)(=O)NCCCc1ccccc1,443.17475,[M+H]+,20.0,test,Cc1oc(-c2[nH]ncc2C(=O)N2CCCC2)cc1S(=O)(=O)NCCCc1ccccc1 +546049,COc1c(OC)c2c(cc1)cnn(CC(=O)Nc1ccc(OCCN(C)C)cc1)c2=O,427.1976,[M+H]+,20.0,test,COc1ccc2cnn(CC(=O)Nc3ccc(OCCN(C)C)cc3)c(=O)c2c1OC +546050,COc1c(OC)c2c(cc1)cnn(CC(=O)Nc1ccc(OCCN(C)C)cc1)c2=O,427.1976,[M+H]+,20.0,test,COc1ccc2cnn(CC(=O)Nc3ccc(OCCN(C)C)cc3)c(=O)c2c1OC +546051,COc1c(OC)c2c(cc1)cnn(CC(=O)Nc1ccc(OCCN(C)C)cc1)c2=O,427.1976,[M+H]+,60.0,test,COc1ccc2cnn(CC(=O)Nc3ccc(OCCN(C)C)cc3)c(=O)c2c1OC +546052,COc1c(OC)c2c(cc1)cnn(CC(=O)Nc1ccc(OCCN(C)C)cc1)c2=O,427.1976,[M+H]+,15.0,test,COc1ccc2cnn(CC(=O)Nc3ccc(OCCN(C)C)cc3)c(=O)c2c1OC +546053,COc1c(OC)c2c(cc1)cnn(CC(=O)Nc1ccc(OCCN(C)C)cc1)c2=O,427.1976,[M+H]+,20.0,test,COc1ccc2cnn(CC(=O)Nc3ccc(OCCN(C)C)cc3)c(=O)c2c1OC +546054,COc1c(OC)c2c(cc1)cnn(CC(=O)Nc1ccc(OCCN(C)C)cc1)c2=O,427.1976,[M+H]+,60.0,test,COc1ccc2cnn(CC(=O)Nc3ccc(OCCN(C)C)cc3)c(=O)c2c1OC +546055,COc1c(OC)c2c(cc1)cnn(CC(=O)Nc1ccc(OCCN(C)C)cc1)c2=O,427.1976,[M+H]+,15.0,test,COc1ccc2cnn(CC(=O)Nc3ccc(OCCN(C)C)cc3)c(=O)c2c1OC +546056,COc1c(OC)c2c(cc1)cnn(CC(=O)Nc1ccc(OCCN(C)C)cc1)c2=O,427.1976,[M+H]+,20.0,test,COc1ccc2cnn(CC(=O)Nc3ccc(OCCN(C)C)cc3)c(=O)c2c1OC +546057,COc1cc(C(=O)OCc2cc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)cc(OC)c1O,481.13515,[M-H]-,20.0,test,COc1cc(C(=O)OCc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c2)cc(OC)c1O +546058,COc1cc(C(=O)OCc2cc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)cc(OC)c1O,481.13515,[M-H]-,20.0,test,COc1cc(C(=O)OCc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c2)cc(OC)c1O +546059,COc1cc(C(=O)OCc2cc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)cc(OC)c1O,481.13515,[M-H]-,60.0,test,COc1cc(C(=O)OCc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c2)cc(OC)c1O +546060,COc1cc(C(=O)OCc2cc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)cc(OC)c1O,481.13515,[M-H]-,30.0,test,COc1cc(C(=O)OCc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c2)cc(OC)c1O +546061,COc1cc(C(=O)OCc2cc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)cc(OC)c1O,481.13515,[M-H]-,20.0,test,COc1cc(C(=O)OCc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c2)cc(OC)c1O +546062,O=C(OC1C=C(CO)C2C(OC3OC(CO)C(O)C(O)C3O)OC=CC12O)c1ccc(O)cc1,481.13515,[M-H]-,20.0,test,O=C(OC1C=C(CO)C2C(OC3OC(CO)C(O)C(O)C3O)OC=CC12O)c1ccc(O)cc1 +546063,O=C(OC1C=C(CO)C2C(OC3OC(CO)C(O)C(O)C3O)OC=CC12O)c1ccc(O)cc1,481.13515,[M-H]-,20.0,test,O=C(OC1C=C(CO)C2C(OC3OC(CO)C(O)C(O)C3O)OC=CC12O)c1ccc(O)cc1 +546064,O=C(OC1C=C(CO)C2C(OC3OC(CO)C(O)C(O)C3O)OC=CC12O)c1ccc(O)cc1,481.13515,[M-H]-,60.0,test,O=C(OC1C=C(CO)C2C(OC3OC(CO)C(O)C(O)C3O)OC=CC12O)c1ccc(O)cc1 +546065,O=C(OC1C=C(CO)C2C(OC3OC(CO)C(O)C(O)C3O)OC=CC12O)c1ccc(O)cc1,481.13515,[M-H]-,30.0,test,O=C(OC1C=C(CO)C2C(OC3OC(CO)C(O)C(O)C3O)OC=CC12O)c1ccc(O)cc1 +546066,O=C(OC1C=C(CO)C2C(OC3OC(CO)C(O)C(O)C3O)OC=CC12O)c1ccc(O)cc1,481.13515,[M-H]-,20.0,test,O=C(OC1C=C(CO)C2C(OC3OC(CO)C(O)C(O)C3O)OC=CC12O)c1ccc(O)cc1 +546067,O=C(O[C@H]1[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@@]2(CO)O[C@@H]12)c1ccc(O)cc1,481.13515,[M-H]-,20.0,test,O=C(O[C@H]1[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@@]2(CO)O[C@@H]12)c1ccc(O)cc1 +546068,O=C(O[C@H]1[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@@]2(CO)O[C@@H]12)c1ccc(O)cc1,481.13515,[M-H]-,20.0,test,O=C(O[C@H]1[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@@]2(CO)O[C@@H]12)c1ccc(O)cc1 +546069,O=C(O[C@H]1[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@@]2(CO)O[C@@H]12)c1ccc(O)cc1,481.13515,[M-H]-,60.0,test,O=C(O[C@H]1[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@@]2(CO)O[C@@H]12)c1ccc(O)cc1 +546070,O=C(O[C@H]1[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@@]2(CO)O[C@@H]12)c1ccc(O)cc1,481.13515,[M-H]-,30.0,test,O=C(O[C@H]1[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@@]2(CO)O[C@@H]12)c1ccc(O)cc1 +546071,O=C(O[C@H]1[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@@]2(CO)O[C@@H]12)c1ccc(O)cc1,481.13515,[M-H]-,20.0,test,O=C(O[C@H]1[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@@]2(CO)O[C@@H]12)c1ccc(O)cc1 +546072,COc1cc(C(=O)OCc2cc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)cc(OC)c1O,500.17625,[M+NH4]+,20.0,test,COc1cc(C(=O)OCc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c2)cc(OC)c1O +546073,COc1cc(C(=O)OCc2cc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)cc(OC)c1O,500.17625,[M+NH4]+,20.0,test,COc1cc(C(=O)OCc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c2)cc(OC)c1O +546074,COc1cc(C(=O)OCc2cc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)cc(OC)c1O,500.17625,[M+NH4]+,60.0,test,COc1cc(C(=O)OCc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c2)cc(OC)c1O +546075,COc1cc(C(=O)OCc2cc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)cc(OC)c1O,500.17625,[M+NH4]+,15.0,test,COc1cc(C(=O)OCc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c2)cc(OC)c1O +546076,COc1cc(C(=O)OCc2cc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)cc(OC)c1O,500.17625,[M+NH4]+,20.0,test,COc1cc(C(=O)OCc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c2)cc(OC)c1O +546077,COc1cc(C(=O)OCc2cc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)cc(OC)c1O,500.17625,[M+NH4]+,60.0,test,COc1cc(C(=O)OCc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c2)cc(OC)c1O +546078,COc1cc(C(=O)OCc2cc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)cc(OC)c1O,500.17625,[M+NH4]+,20.0,test,COc1cc(C(=O)OCc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c2)cc(OC)c1O +546079,O=C(O[C@H]1[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@@]2(CO)O[C@@H]12)c1ccc(O)cc1,500.17625,[M+NH4]+,20.0,test,O=C(O[C@H]1[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@@]2(CO)O[C@@H]12)c1ccc(O)cc1 +546080,O=C(O[C@H]1[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@@]2(CO)O[C@@H]12)c1ccc(O)cc1,500.17625,[M+NH4]+,20.0,test,O=C(O[C@H]1[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@@]2(CO)O[C@@H]12)c1ccc(O)cc1 +546081,O=C(O[C@H]1[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@@]2(CO)O[C@@H]12)c1ccc(O)cc1,500.17625,[M+NH4]+,60.0,test,O=C(O[C@H]1[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@@]2(CO)O[C@@H]12)c1ccc(O)cc1 +546082,O=C(O[C@H]1[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@@]2(CO)O[C@@H]12)c1ccc(O)cc1,500.17625,[M+NH4]+,15.0,test,O=C(O[C@H]1[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@@]2(CO)O[C@@H]12)c1ccc(O)cc1 +546083,O=C(O[C@H]1[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@@]2(CO)O[C@@H]12)c1ccc(O)cc1,500.17625,[M+NH4]+,20.0,test,O=C(O[C@H]1[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@@]2(CO)O[C@@H]12)c1ccc(O)cc1 +546084,O=C(O[C@H]1[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@@]2(CO)O[C@@H]12)c1ccc(O)cc1,500.17625,[M+NH4]+,60.0,test,O=C(O[C@H]1[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@@]2(CO)O[C@@H]12)c1ccc(O)cc1 +546085,O=C(O[C@H]1[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@@]2(CO)O[C@@H]12)c1ccc(O)cc1,500.17625,[M+NH4]+,15.0,test,O=C(O[C@H]1[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@@]2(CO)O[C@@H]12)c1ccc(O)cc1 +546086,O=C(O[C@H]1[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@@]2(CO)O[C@@H]12)c1ccc(O)cc1,500.17625,[M+NH4]+,20.0,test,O=C(O[C@H]1[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@@]2(CO)O[C@@H]12)c1ccc(O)cc1 +546087,CCN1CCN(CCNC(=O)Cn2c(=O)n(-c3ccc(F)cc3)c3ncccc32)CC1,461.18735,[M+Cl]-,20.0,test,CCN1CCN(CCNC(=O)Cn2c(=O)n(-c3ccc(F)cc3)c3ncccc32)CC1 +546088,CCN1CCN(CCNC(=O)Cn2c(=O)n(-c3ccc(F)cc3)c3ncccc32)CC1,471.21615,[M+FA]-,20.0,test,CCN1CCN(CCNC(=O)Cn2c(=O)n(-c3ccc(F)cc3)c3ncccc32)CC1 +546089,CCN1CCN(CCNC(=O)Cn2c(=O)n(-c3ccc(F)cc3)c3ncccc32)CC1,471.21615,[M+FA]-,20.0,test,CCN1CCN(CCNC(=O)Cn2c(=O)n(-c3ccc(F)cc3)c3ncccc32)CC1 +546090,CCN1CCN(CCNC(=O)Cn2c(=O)n(-c3ccc(F)cc3)c3ncccc32)CC1,471.21615,[M+FA]-,60.0,test,CCN1CCN(CCNC(=O)Cn2c(=O)n(-c3ccc(F)cc3)c3ncccc32)CC1 +546091,CCN1CCN(CCNC(=O)Cn2c(=O)n(-c3ccc(F)cc3)c3ncccc32)CC1,471.21615,[M+FA]-,15.0,test,CCN1CCN(CCNC(=O)Cn2c(=O)n(-c3ccc(F)cc3)c3ncccc32)CC1 +546092,CCN1CCN(CCNC(=O)Cn2c(=O)n(-c3ccc(F)cc3)c3ncccc32)CC1,471.21615,[M+FA]-,20.0,test,CCN1CCN(CCNC(=O)Cn2c(=O)n(-c3ccc(F)cc3)c3ncccc32)CC1 +546093,CCN1CCN(CCNC(=O)Cn2c(=O)n(-c3ccc(F)cc3)c3ncccc32)CC1,427.22523,[M+H]+,20.0,test,CCN1CCN(CCNC(=O)Cn2c(=O)n(-c3ccc(F)cc3)c3ncccc32)CC1 +546094,CCN1CCN(CCNC(=O)Cn2c(=O)n(-c3ccc(F)cc3)c3ncccc32)CC1,427.22523,[M+H]+,20.0,test,CCN1CCN(CCNC(=O)Cn2c(=O)n(-c3ccc(F)cc3)c3ncccc32)CC1 +546095,CCN1CCN(CCNC(=O)Cn2c(=O)n(-c3ccc(F)cc3)c3ncccc32)CC1,427.22523,[M+H]+,45.0,test,CCN1CCN(CCNC(=O)Cn2c(=O)n(-c3ccc(F)cc3)c3ncccc32)CC1 +546096,CCN1CCN(CCNC(=O)Cn2c(=O)n(-c3ccc(F)cc3)c3ncccc32)CC1,427.22523,[M+H]+,60.0,test,CCN1CCN(CCNC(=O)Cn2c(=O)n(-c3ccc(F)cc3)c3ncccc32)CC1 +546097,CCN1CCN(CCNC(=O)Cn2c(=O)n(-c3ccc(F)cc3)c3ncccc32)CC1,427.22523,[M+H]+,20.0,test,CCN1CCN(CCNC(=O)Cn2c(=O)n(-c3ccc(F)cc3)c3ncccc32)CC1 +546098,CCN1CCN(CCNC(=O)Cn2c(=O)n(-c3ccc(F)cc3)c3ncccc32)CC1,427.22523,[M+H]+,60.0,test,CCN1CCN(CCNC(=O)Cn2c(=O)n(-c3ccc(F)cc3)c3ncccc32)CC1 +546099,CCN1CCN(CCNC(=O)Cn2c(=O)n(-c3ccc(F)cc3)c3ncccc32)CC1,427.22523,[M+H]+,45.0,test,CCN1CCN(CCNC(=O)Cn2c(=O)n(-c3ccc(F)cc3)c3ncccc32)CC1 +546100,CCN1CCN(CCNC(=O)Cn2c(=O)n(-c3ccc(F)cc3)c3ncccc32)CC1,427.22523,[M+H]+,20.0,test,CCN1CCN(CCNC(=O)Cn2c(=O)n(-c3ccc(F)cc3)c3ncccc32)CC1 +546101,CC(C)CN(C(=O)c1cc(=O)[nH]c(C2CC2)c1)C1CCCc2c1nccc2,366.2176,[M+H]+,20.0,test,CC(C)CN(C(=O)c1cc(C2CC2)[nH]c(=O)c1)C1CCCc2cccnc21 +546102,CC(C)CN(C(=O)c1cc(=O)[nH]c(C2CC2)c1)C1CCCc2c1nccc2,366.2176,[M+H]+,20.0,test,CC(C)CN(C(=O)c1cc(C2CC2)[nH]c(=O)c1)C1CCCc2cccnc21 +546103,CC(C)CN(C(=O)c1cc(=O)[nH]c(C2CC2)c1)C1CCCc2c1nccc2,366.2176,[M+H]+,60.0,test,CC(C)CN(C(=O)c1cc(C2CC2)[nH]c(=O)c1)C1CCCc2cccnc21 +546104,CC(C)CN(C(=O)c1cc(=O)[nH]c(C2CC2)c1)C1CCCc2c1nccc2,366.2176,[M+H]+,30.0,test,CC(C)CN(C(=O)c1cc(C2CC2)[nH]c(=O)c1)C1CCCc2cccnc21 +546105,CC(C)CN(C(=O)c1cc(=O)[nH]c(C2CC2)c1)C1CCCc2c1nccc2,366.2176,[M+H]+,20.0,test,CC(C)CN(C(=O)c1cc(C2CC2)[nH]c(=O)c1)C1CCCc2cccnc21 +546106,CC(C)CN(C(=O)c1cc(=O)[nH]c(C2CC2)c1)C1CCCc2c1nccc2,366.2176,[M+H]+,60.0,test,CC(C)CN(C(=O)c1cc(C2CC2)[nH]c(=O)c1)C1CCCc2cccnc21 +546107,CC(C)CN(C(=O)c1cc(=O)[nH]c(C2CC2)c1)C1CCCc2c1nccc2,366.2176,[M+H]+,30.0,test,CC(C)CN(C(=O)c1cc(C2CC2)[nH]c(=O)c1)C1CCCc2cccnc21 +546108,CC(C)CN(C(=O)c1cc(=O)[nH]c(C2CC2)c1)C1CCCc2c1nccc2,366.2176,[M+H]+,20.0,test,CC(C)CN(C(=O)c1cc(C2CC2)[nH]c(=O)c1)C1CCCc2cccnc21 +546109,CCN(CC)CCn1c(=O)c(Cc2ccc(OC)cc2)nc2ccccc21,366.2176,[M+H]+,20.0,test,CCN(CC)CCn1c(=O)c(Cc2ccc(OC)cc2)nc2ccccc21 +546110,CCN(CC)CCn1c(=O)c(Cc2ccc(OC)cc2)nc2ccccc21,366.2176,[M+H]+,20.0,test,CCN(CC)CCn1c(=O)c(Cc2ccc(OC)cc2)nc2ccccc21 +546111,CCN(CC)CCn1c(=O)c(Cc2ccc(OC)cc2)nc2ccccc21,366.2176,[M+H]+,60.0,test,CCN(CC)CCn1c(=O)c(Cc2ccc(OC)cc2)nc2ccccc21 +546112,CCN(CC)CCn1c(=O)c(Cc2ccc(OC)cc2)nc2ccccc21,366.2176,[M+H]+,30.0,test,CCN(CC)CCn1c(=O)c(Cc2ccc(OC)cc2)nc2ccccc21 +546113,CCN(CC)CCn1c(=O)c(Cc2ccc(OC)cc2)nc2ccccc21,366.2176,[M+H]+,20.0,test,CCN(CC)CCn1c(=O)c(Cc2ccc(OC)cc2)nc2ccccc21 +546114,CCN(CC)CCn1c(=O)c(Cc2ccc(OC)cc2)nc2ccccc21,366.2176,[M+H]+,60.0,test,CCN(CC)CCn1c(=O)c(Cc2ccc(OC)cc2)nc2ccccc21 +546115,CCN(CC)CCn1c(=O)c(Cc2ccc(OC)cc2)nc2ccccc21,366.2176,[M+H]+,30.0,test,CCN(CC)CCn1c(=O)c(Cc2ccc(OC)cc2)nc2ccccc21 +546116,CCN(CC)CCn1c(=O)c(Cc2ccc(OC)cc2)nc2ccccc21,366.2176,[M+H]+,20.0,test,CCN(CC)CCn1c(=O)c(Cc2ccc(OC)cc2)nc2ccccc21 +546117,CC(C)(C)c1ccc(NC(=O)NCC2CC(=O)N(c3ccccc3)C2)cc1,364.20305,[M-H]-,20.0,test,CC(C)(C)c1ccc(NC(=O)NCC2CC(=O)N(c3ccccc3)C2)cc1 +546118,CC(C)(C)c1ccc(NC(=O)NCC2CC(=O)N(c3ccccc3)C2)cc1,364.20305,[M-H]-,20.0,test,CC(C)(C)c1ccc(NC(=O)NCC2CC(=O)N(c3ccccc3)C2)cc1 +546119,CC(C)(C)c1ccc(NC(=O)NCC2CC(=O)N(c3ccccc3)C2)cc1,364.20305,[M-H]-,60.0,test,CC(C)(C)c1ccc(NC(=O)NCC2CC(=O)N(c3ccccc3)C2)cc1 +546120,CC(C)(C)c1ccc(NC(=O)NCC2CC(=O)N(c3ccccc3)C2)cc1,364.20305,[M-H]-,15.0,test,CC(C)(C)c1ccc(NC(=O)NCC2CC(=O)N(c3ccccc3)C2)cc1 +546121,CC(C)(C)c1ccc(NC(=O)NCC2CC(=O)N(c3ccccc3)C2)cc1,364.20305,[M-H]-,20.0,test,CC(C)(C)c1ccc(NC(=O)NCC2CC(=O)N(c3ccccc3)C2)cc1 +546122,CC(C)(C)c1ccc(NC(=O)NCC2CC(=O)N(c3ccccc3)C2)cc1,400.17973,[M+Cl]-,20.0,test,CC(C)(C)c1ccc(NC(=O)NCC2CC(=O)N(c3ccccc3)C2)cc1 +546123,CC(C)(C)c1ccc(NC(=O)NCC2CC(=O)N(c3ccccc3)C2)cc1,400.17973,[M+Cl]-,20.0,test,CC(C)(C)c1ccc(NC(=O)NCC2CC(=O)N(c3ccccc3)C2)cc1 +546124,CC(C)(C)c1ccc(NC(=O)NCC2CC(=O)N(c3ccccc3)C2)cc1,400.17973,[M+Cl]-,20.0,test,CC(C)(C)c1ccc(NC(=O)NCC2CC(=O)N(c3ccccc3)C2)cc1 +546125,CC(C)(C)c1ccc(NC(=O)NCC2CC(=O)N(c3ccccc3)C2)cc1,410.20853,[M+FA]-,20.0,test,CC(C)(C)c1ccc(NC(=O)NCC2CC(=O)N(c3ccccc3)C2)cc1 +546126,CC(C)(C)c1ccc(NC(=O)NCC2CC(=O)N(c3ccccc3)C2)cc1,410.20853,[M+FA]-,20.0,test,CC(C)(C)c1ccc(NC(=O)NCC2CC(=O)N(c3ccccc3)C2)cc1 +546127,CC(C)(C)c1ccc(NC(=O)NCC2CC(=O)N(c3ccccc3)C2)cc1,410.20853,[M+FA]-,60.0,test,CC(C)(C)c1ccc(NC(=O)NCC2CC(=O)N(c3ccccc3)C2)cc1 +546128,CC(C)(C)c1ccc(NC(=O)NCC2CC(=O)N(c3ccccc3)C2)cc1,410.20853,[M+FA]-,15.0,test,CC(C)(C)c1ccc(NC(=O)NCC2CC(=O)N(c3ccccc3)C2)cc1 +546129,CC(C)(C)c1ccc(NC(=O)NCC2CC(=O)N(c3ccccc3)C2)cc1,410.20853,[M+FA]-,20.0,test,CC(C)(C)c1ccc(NC(=O)NCC2CC(=O)N(c3ccccc3)C2)cc1 +546130,CC(C)(C)c1ccc(NC(=O)NCC2CC(=O)N(c3ccccc3)C2)cc1,410.20853,[M+FA]-,20.0,test,CC(C)(C)c1ccc(NC(=O)NCC2CC(=O)N(c3ccccc3)C2)cc1 +546131,CC(C)(C)c1ccc(NC(=O)NCC2CC(=O)N(c3ccccc3)C2)cc1,410.20853,[M+FA]-,15.0,test,CC(C)(C)c1ccc(NC(=O)NCC2CC(=O)N(c3ccccc3)C2)cc1 +546132,CC(C)(C)c1ccc(NC(=O)NCC2CC(=O)N(c3ccccc3)C2)cc1,410.20853,[M+FA]-,60.0,test,CC(C)(C)c1ccc(NC(=O)NCC2CC(=O)N(c3ccccc3)C2)cc1 +546133,Cc1ccc2c(C(=O)N3CCCCCC3)cc(NC(=O)C3CCC3)cc2n1,364.20305,[M-H]-,20.0,test,Cc1ccc2c(C(=O)N3CCCCCC3)cc(NC(=O)C3CCC3)cc2n1 +546134,Cc1ccc2c(C(=O)N3CCCCCC3)cc(NC(=O)C3CCC3)cc2n1,364.20305,[M-H]-,20.0,test,Cc1ccc2c(C(=O)N3CCCCCC3)cc(NC(=O)C3CCC3)cc2n1 +546135,Cc1ccc2c(C(=O)N3CCCCCC3)cc(NC(=O)C3CCC3)cc2n1,364.20305,[M-H]-,60.0,test,Cc1ccc2c(C(=O)N3CCCCCC3)cc(NC(=O)C3CCC3)cc2n1 +546136,Cc1ccc2c(C(=O)N3CCCCCC3)cc(NC(=O)C3CCC3)cc2n1,364.20305,[M-H]-,20.0,test,Cc1ccc2c(C(=O)N3CCCCCC3)cc(NC(=O)C3CCC3)cc2n1 +546137,Cc1ccc2c(C(=O)N3CCCCCC3)cc(NC(=O)C3CCC3)cc2n1,364.20305,[M-H]-,20.0,test,Cc1ccc2c(C(=O)N3CCCCCC3)cc(NC(=O)C3CCC3)cc2n1 +546138,Cc1ccc2c(C(=O)N3CCCCCC3)cc(NC(=O)C3CCC3)cc2n1,364.20305,[M-H]-,60.0,test,Cc1ccc2c(C(=O)N3CCCCCC3)cc(NC(=O)C3CCC3)cc2n1 +546139,Cc1ccc2c(C(=O)N3CCCCCC3)cc(NC(=O)C3CCC3)cc2n1,410.20853,[M+FA]-,20.0,test,Cc1ccc2c(C(=O)N3CCCCCC3)cc(NC(=O)C3CCC3)cc2n1 +546140,Cc1ccc2c(C(=O)N3CCCCCC3)cc(NC(=O)C3CCC3)cc2n1,410.20853,[M+FA]-,20.0,test,Cc1ccc2c(C(=O)N3CCCCCC3)cc(NC(=O)C3CCC3)cc2n1 +546141,Cc1ccc2c(C(=O)N3CCCCCC3)cc(NC(=O)C3CCC3)cc2n1,410.20853,[M+FA]-,60.0,test,Cc1ccc2c(C(=O)N3CCCCCC3)cc(NC(=O)C3CCC3)cc2n1 +546142,Cc1ccc2c(C(=O)N3CCCCCC3)cc(NC(=O)C3CCC3)cc2n1,410.20853,[M+FA]-,15.0,test,Cc1ccc2c(C(=O)N3CCCCCC3)cc(NC(=O)C3CCC3)cc2n1 +546143,Cc1ccc2c(C(=O)N3CCCCCC3)cc(NC(=O)C3CCC3)cc2n1,410.20853,[M+FA]-,20.0,test,Cc1ccc2c(C(=O)N3CCCCCC3)cc(NC(=O)C3CCC3)cc2n1 +546144,Cc1ccc2c(C(=O)N3CCCCCC3)cc(NC(=O)C3CCC3)cc2n1,366.2176,[M+H]+,20.0,test,Cc1ccc2c(C(=O)N3CCCCCC3)cc(NC(=O)C3CCC3)cc2n1 +546145,Cc1ccc2c(C(=O)N3CCCCCC3)cc(NC(=O)C3CCC3)cc2n1,366.2176,[M+H]+,20.0,test,Cc1ccc2c(C(=O)N3CCCCCC3)cc(NC(=O)C3CCC3)cc2n1 +546146,Cc1ccc2c(C(=O)N3CCCCCC3)cc(NC(=O)C3CCC3)cc2n1,366.2176,[M+H]+,60.0,test,Cc1ccc2c(C(=O)N3CCCCCC3)cc(NC(=O)C3CCC3)cc2n1 +546147,Cc1ccc2c(C(=O)N3CCCCCC3)cc(NC(=O)C3CCC3)cc2n1,366.2176,[M+H]+,20.0,test,Cc1ccc2c(C(=O)N3CCCCCC3)cc(NC(=O)C3CCC3)cc2n1 +546148,Cc1ccc2c(C(=O)N3CCCCCC3)cc(NC(=O)C3CCC3)cc2n1,366.2176,[M+H]+,60.0,test,Cc1ccc2c(C(=O)N3CCCCCC3)cc(NC(=O)C3CCC3)cc2n1 +546149,Cc1ccc2c(C(=O)N3CCCCCC3)cc(NC(=O)C3CCC3)cc2n1,366.2176,[M+H]+,20.0,test,Cc1ccc2c(C(=O)N3CCCCCC3)cc(NC(=O)C3CCC3)cc2n1 +546150,CC(C)(C)c1ccc(NC(=O)NCC2CC(=O)N(c3ccccc3)C2)cc1,366.2176,[M+H]+,20.0,test,CC(C)(C)c1ccc(NC(=O)NCC2CC(=O)N(c3ccccc3)C2)cc1 +546151,CC(C)(C)c1ccc(NC(=O)NCC2CC(=O)N(c3ccccc3)C2)cc1,366.2176,[M+H]+,20.0,test,CC(C)(C)c1ccc(NC(=O)NCC2CC(=O)N(c3ccccc3)C2)cc1 +546152,CC(C)(C)c1ccc(NC(=O)NCC2CC(=O)N(c3ccccc3)C2)cc1,366.2176,[M+H]+,60.0,test,CC(C)(C)c1ccc(NC(=O)NCC2CC(=O)N(c3ccccc3)C2)cc1 +546153,CC(C)(C)c1ccc(NC(=O)NCC2CC(=O)N(c3ccccc3)C2)cc1,366.2176,[M+H]+,30.0,test,CC(C)(C)c1ccc(NC(=O)NCC2CC(=O)N(c3ccccc3)C2)cc1 +546154,CC(C)(C)c1ccc(NC(=O)NCC2CC(=O)N(c3ccccc3)C2)cc1,366.2176,[M+H]+,20.0,test,CC(C)(C)c1ccc(NC(=O)NCC2CC(=O)N(c3ccccc3)C2)cc1 +546155,CC(C)(C)c1ccc(NC(=O)NCC2CC(=O)N(c3ccccc3)C2)cc1,366.2176,[M+H]+,30.0,test,CC(C)(C)c1ccc(NC(=O)NCC2CC(=O)N(c3ccccc3)C2)cc1 +546156,CC(C)(C)c1ccc(NC(=O)NCC2CC(=O)N(c3ccccc3)C2)cc1,366.2176,[M+H]+,60.0,test,CC(C)(C)c1ccc(NC(=O)NCC2CC(=O)N(c3ccccc3)C2)cc1 +546157,CC(C)(C)c1ccc(NC(=O)NCC2CC(=O)N(c3ccccc3)C2)cc1,366.2176,[M+H]+,20.0,test,CC(C)(C)c1ccc(NC(=O)NCC2CC(=O)N(c3ccccc3)C2)cc1 +546158,NC(=O)c1ccccc1Oc1ccc(NC(=O)NC(CCO)C2CCOCC2)cc1,412.18779,[M-H]-,20.0,test,NC(=O)c1ccccc1Oc1ccc(NC(=O)NC(CCO)C2CCOCC2)cc1 +546159,NC(=O)c1ccccc1Oc1ccc(NC(=O)NC(CCO)C2CCOCC2)cc1,412.18779,[M-H]-,20.0,test,NC(=O)c1ccccc1Oc1ccc(NC(=O)NC(CCO)C2CCOCC2)cc1 +546160,NC(=O)c1ccccc1Oc1ccc(NC(=O)NC(CCO)C2CCOCC2)cc1,412.18779,[M-H]-,60.0,test,NC(=O)c1ccccc1Oc1ccc(NC(=O)NC(CCO)C2CCOCC2)cc1 +546161,NC(=O)c1ccccc1Oc1ccc(NC(=O)NC(CCO)C2CCOCC2)cc1,412.18779,[M-H]-,30.0,test,NC(=O)c1ccccc1Oc1ccc(NC(=O)NC(CCO)C2CCOCC2)cc1 +546162,NC(=O)c1ccccc1Oc1ccc(NC(=O)NC(CCO)C2CCOCC2)cc1,412.18779,[M-H]-,20.0,test,NC(=O)c1ccccc1Oc1ccc(NC(=O)NC(CCO)C2CCOCC2)cc1 +546163,NC(=O)c1ccccc1Oc1ccc(NC(=O)NC(CCO)C2CCOCC2)cc1,448.16447,[M+Cl]-,20.0,test,NC(=O)c1ccccc1Oc1ccc(NC(=O)NC(CCO)C2CCOCC2)cc1 +546164,NC(=O)c1ccccc1Oc1ccc(NC(=O)NC(CCO)C2CCOCC2)cc1,448.16447,[M+Cl]-,20.0,test,NC(=O)c1ccccc1Oc1ccc(NC(=O)NC(CCO)C2CCOCC2)cc1 +546165,NC(=O)c1ccccc1Oc1ccc(NC(=O)NC(CCO)C2CCOCC2)cc1,448.16447,[M+Cl]-,60.0,test,NC(=O)c1ccccc1Oc1ccc(NC(=O)NC(CCO)C2CCOCC2)cc1 +546166,NC(=O)c1ccccc1Oc1ccc(NC(=O)NC(CCO)C2CCOCC2)cc1,448.16447,[M+Cl]-,30.0,test,NC(=O)c1ccccc1Oc1ccc(NC(=O)NC(CCO)C2CCOCC2)cc1 +546167,NC(=O)c1ccccc1Oc1ccc(NC(=O)NC(CCO)C2CCOCC2)cc1,448.16447,[M+Cl]-,20.0,test,NC(=O)c1ccccc1Oc1ccc(NC(=O)NC(CCO)C2CCOCC2)cc1 +546168,NC(=O)c1ccccc1Oc1ccc(NC(=O)NC(CCO)C2CCOCC2)cc1,458.19327,[M+FA]-,20.0,test,NC(=O)c1ccccc1Oc1ccc(NC(=O)NC(CCO)C2CCOCC2)cc1 +546169,NC(=O)c1ccccc1Oc1ccc(NC(=O)NC(CCO)C2CCOCC2)cc1,458.19327,[M+FA]-,20.0,test,NC(=O)c1ccccc1Oc1ccc(NC(=O)NC(CCO)C2CCOCC2)cc1 +546170,NC(=O)c1ccccc1Oc1ccc(NC(=O)NC(CCO)C2CCOCC2)cc1,458.19327,[M+FA]-,60.0,test,NC(=O)c1ccccc1Oc1ccc(NC(=O)NC(CCO)C2CCOCC2)cc1 +546171,NC(=O)c1ccccc1Oc1ccc(NC(=O)NC(CCO)C2CCOCC2)cc1,458.19327,[M+FA]-,15.0,test,NC(=O)c1ccccc1Oc1ccc(NC(=O)NC(CCO)C2CCOCC2)cc1 +546172,NC(=O)c1ccccc1Oc1ccc(NC(=O)NC(CCO)C2CCOCC2)cc1,458.19327,[M+FA]-,20.0,test,NC(=O)c1ccccc1Oc1ccc(NC(=O)NC(CCO)C2CCOCC2)cc1 +546173,NC(=O)c1ccccc1Oc1ccc(NC(=O)NC(CCO)C2CCOCC2)cc1,458.19327,[M+FA]-,60.0,test,NC(=O)c1ccccc1Oc1ccc(NC(=O)NC(CCO)C2CCOCC2)cc1 +546174,NC(=O)c1ccccc1Oc1ccc(NC(=O)NC(CCO)C2CCOCC2)cc1,458.19327,[M+FA]-,15.0,test,NC(=O)c1ccccc1Oc1ccc(NC(=O)NC(CCO)C2CCOCC2)cc1 +546175,NC(=O)c1ccccc1Oc1ccc(NC(=O)NC(CCO)C2CCOCC2)cc1,458.19327,[M+FA]-,20.0,test,NC(=O)c1ccccc1Oc1ccc(NC(=O)NC(CCO)C2CCOCC2)cc1 +546176,NC(=O)c1ccccc1Oc1ccc(NC(=O)NC(CCO)C2CCOCC2)cc1,414.20235,[M+H]+,20.0,test,NC(=O)c1ccccc1Oc1ccc(NC(=O)NC(CCO)C2CCOCC2)cc1 +546177,NC(=O)c1ccccc1Oc1ccc(NC(=O)NC(CCO)C2CCOCC2)cc1,414.20235,[M+H]+,20.0,test,NC(=O)c1ccccc1Oc1ccc(NC(=O)NC(CCO)C2CCOCC2)cc1 +546178,NC(=O)c1ccccc1Oc1ccc(NC(=O)NC(CCO)C2CCOCC2)cc1,414.20235,[M+H]+,60.0,test,NC(=O)c1ccccc1Oc1ccc(NC(=O)NC(CCO)C2CCOCC2)cc1 +546179,NC(=O)c1ccccc1Oc1ccc(NC(=O)NC(CCO)C2CCOCC2)cc1,414.20235,[M+H]+,30.0,test,NC(=O)c1ccccc1Oc1ccc(NC(=O)NC(CCO)C2CCOCC2)cc1 +546180,NC(=O)c1ccccc1Oc1ccc(NC(=O)NC(CCO)C2CCOCC2)cc1,414.20235,[M+H]+,20.0,test,NC(=O)c1ccccc1Oc1ccc(NC(=O)NC(CCO)C2CCOCC2)cc1 +546181,CC(=O)N1CCc2cc(N3CC(C(=O)N4CCC5(CC4)OCCO5)CC3=O)ccc21,414.20235,[M+H]+,20.0,test,CC(=O)N1CCc2cc(N3CC(C(=O)N4CCC5(CC4)OCCO5)CC3=O)ccc21 +546182,CC(=O)N1CCc2cc(N3CC(C(=O)N4CCC5(CC4)OCCO5)CC3=O)ccc21,414.20235,[M+H]+,20.0,test,CC(=O)N1CCc2cc(N3CC(C(=O)N4CCC5(CC4)OCCO5)CC3=O)ccc21 +546183,CC(=O)N1CCc2cc(N3CC(C(=O)N4CCC5(CC4)OCCO5)CC3=O)ccc21,414.20235,[M+H]+,60.0,test,CC(=O)N1CCc2cc(N3CC(C(=O)N4CCC5(CC4)OCCO5)CC3=O)ccc21 +546184,CC(=O)N1CCc2cc(N3CC(C(=O)N4CCC5(CC4)OCCO5)CC3=O)ccc21,414.20235,[M+H]+,30.0,test,CC(=O)N1CCc2cc(N3CC(C(=O)N4CCC5(CC4)OCCO5)CC3=O)ccc21 +546185,CC(=O)N1CCc2cc(N3CC(C(=O)N4CCC5(CC4)OCCO5)CC3=O)ccc21,414.20235,[M+H]+,20.0,test,CC(=O)N1CCc2cc(N3CC(C(=O)N4CCC5(CC4)OCCO5)CC3=O)ccc21 +546186,CC(CNCC1(c2cc3c(cc2)OCO3)CCOCC1)c1ccccc1,354.20637,[M+H]+,20.0,test,CC(CNCC1(c2ccc3c(c2)OCO3)CCOCC1)c1ccccc1 +546187,CC(CNCC1(c2cc3c(cc2)OCO3)CCOCC1)c1ccccc1,354.20637,[M+H]+,20.0,test,CC(CNCC1(c2ccc3c(c2)OCO3)CCOCC1)c1ccccc1 +546188,CC(CNCC1(c2cc3c(cc2)OCO3)CCOCC1)c1ccccc1,354.20637,[M+H]+,60.0,test,CC(CNCC1(c2ccc3c(c2)OCO3)CCOCC1)c1ccccc1 +546189,CC(CNCC1(c2cc3c(cc2)OCO3)CCOCC1)c1ccccc1,354.20637,[M+H]+,30.0,test,CC(CNCC1(c2ccc3c(c2)OCO3)CCOCC1)c1ccccc1 +546190,CC(CNCC1(c2cc3c(cc2)OCO3)CCOCC1)c1ccccc1,354.20637,[M+H]+,20.0,test,CC(CNCC1(c2ccc3c(c2)OCO3)CCOCC1)c1ccccc1 +546191,CC(CNCC1(c2cc3c(cc2)OCO3)CCOCC1)c1ccccc1,354.20637,[M+H]+,60.0,test,CC(CNCC1(c2ccc3c(c2)OCO3)CCOCC1)c1ccccc1 +546192,CC(CNCC1(c2cc3c(cc2)OCO3)CCOCC1)c1ccccc1,354.20637,[M+H]+,30.0,test,CC(CNCC1(c2ccc3c(c2)OCO3)CCOCC1)c1ccccc1 +546193,CC(CNCC1(c2cc3c(cc2)OCO3)CCOCC1)c1ccccc1,354.20637,[M+H]+,20.0,test,CC(CNCC1(c2ccc3c(c2)OCO3)CCOCC1)c1ccccc1 +546194,COC(=O)C(CC(C)C)NC(=O)CC(c1ccccc1)c1ccccc1,354.20637,[M+H]+,20.0,test,COC(=O)C(CC(C)C)NC(=O)CC(c1ccccc1)c1ccccc1 +546195,COC(=O)C(CC(C)C)NC(=O)CC(c1ccccc1)c1ccccc1,354.20637,[M+H]+,20.0,test,COC(=O)C(CC(C)C)NC(=O)CC(c1ccccc1)c1ccccc1 +546196,COC(=O)C(CC(C)C)NC(=O)CC(c1ccccc1)c1ccccc1,354.20637,[M+H]+,60.0,test,COC(=O)C(CC(C)C)NC(=O)CC(c1ccccc1)c1ccccc1 +546197,COC(=O)C(CC(C)C)NC(=O)CC(c1ccccc1)c1ccccc1,354.20637,[M+H]+,15.0,test,COC(=O)C(CC(C)C)NC(=O)CC(c1ccccc1)c1ccccc1 +546198,COC(=O)C(CC(C)C)NC(=O)CC(c1ccccc1)c1ccccc1,354.20637,[M+H]+,20.0,test,COC(=O)C(CC(C)C)NC(=O)CC(c1ccccc1)c1ccccc1 +546199,Cc1ccccc1OCC(=O)N1CCCC(COCc2ccccc2)C1,354.20637,[M+H]+,20.0,test,Cc1ccccc1OCC(=O)N1CCCC(COCc2ccccc2)C1 +546200,Cc1ccccc1OCC(=O)N1CCCC(COCc2ccccc2)C1,354.20637,[M+H]+,20.0,test,Cc1ccccc1OCC(=O)N1CCCC(COCc2ccccc2)C1 +546201,Cc1ccccc1OCC(=O)N1CCCC(COCc2ccccc2)C1,354.20637,[M+H]+,60.0,test,Cc1ccccc1OCC(=O)N1CCCC(COCc2ccccc2)C1 +546202,Cc1ccccc1OCC(=O)N1CCCC(COCc2ccccc2)C1,354.20637,[M+H]+,30.0,test,Cc1ccccc1OCC(=O)N1CCCC(COCc2ccccc2)C1 +546203,Cc1ccccc1OCC(=O)N1CCCC(COCc2ccccc2)C1,354.20637,[M+H]+,20.0,test,Cc1ccccc1OCC(=O)N1CCCC(COCc2ccccc2)C1 +546204,CCCOC(=O)c1c(NC(=O)CCc2ccc(OC)cc2)sc2c1CCCC2,402.17336,[M+H]+,20.0,test,CCCOC(=O)c1c(NC(=O)CCc2ccc(OC)cc2)sc2c1CCCC2 +546205,CCCOC(=O)c1c(NC(=O)CCc2ccc(OC)cc2)sc2c1CCCC2,402.17336,[M+H]+,20.0,test,CCCOC(=O)c1c(NC(=O)CCc2ccc(OC)cc2)sc2c1CCCC2 +546206,CCCOC(=O)c1c(NC(=O)CCc2ccc(OC)cc2)sc2c1CCCC2,402.17336,[M+H]+,60.0,test,CCCOC(=O)c1c(NC(=O)CCc2ccc(OC)cc2)sc2c1CCCC2 +546207,CCCOC(=O)c1c(NC(=O)CCc2ccc(OC)cc2)sc2c1CCCC2,402.17336,[M+H]+,15.0,test,CCCOC(=O)c1c(NC(=O)CCc2ccc(OC)cc2)sc2c1CCCC2 +546208,CCCOC(=O)c1c(NC(=O)CCc2ccc(OC)cc2)sc2c1CCCC2,402.17336,[M+H]+,20.0,test,CCCOC(=O)c1c(NC(=O)CCc2ccc(OC)cc2)sc2c1CCCC2 +546209,CCCOC(=O)c1c(NC(=O)CCc2ccc(OC)cc2)sc2c1CCCC2,402.17336,[M+H]+,60.0,test,CCCOC(=O)c1c(NC(=O)CCc2ccc(OC)cc2)sc2c1CCCC2 +546210,CCCOC(=O)c1c(NC(=O)CCc2ccc(OC)cc2)sc2c1CCCC2,402.17336,[M+H]+,15.0,test,CCCOC(=O)c1c(NC(=O)CCc2ccc(OC)cc2)sc2c1CCCC2 +546211,CCCOC(=O)c1c(NC(=O)CCc2ccc(OC)cc2)sc2c1CCCC2,402.17336,[M+H]+,20.0,test,CCCOC(=O)c1c(NC(=O)CCc2ccc(OC)cc2)sc2c1CCCC2 +546212,CCCCc1cc(=O)oc2c1ccc(OC(C)C(=O)N[C@@H](CCC(=O)O)C(=O)O)c2C,432.16639,[M-H]-,20.0,test,CCCCc1cc(=O)oc2c(C)c(OC(C)C(=O)N[C@@H](CCC(=O)O)C(=O)O)ccc12 +546213,CCCCc1cc(=O)oc2c1ccc(OC(C)C(=O)N[C@@H](CCC(=O)O)C(=O)O)c2C,432.16639,[M-H]-,20.0,test,CCCCc1cc(=O)oc2c(C)c(OC(C)C(=O)N[C@@H](CCC(=O)O)C(=O)O)ccc12 +546214,CCCCc1cc(=O)oc2c1ccc(OC(C)C(=O)N[C@@H](CCC(=O)O)C(=O)O)c2C,432.16639,[M-H]-,60.0,test,CCCCc1cc(=O)oc2c(C)c(OC(C)C(=O)N[C@@H](CCC(=O)O)C(=O)O)ccc12 +546215,CCCCc1cc(=O)oc2c1ccc(OC(C)C(=O)N[C@@H](CCC(=O)O)C(=O)O)c2C,432.16639,[M-H]-,30.0,test,CCCCc1cc(=O)oc2c(C)c(OC(C)C(=O)N[C@@H](CCC(=O)O)C(=O)O)ccc12 +546216,CCCCc1cc(=O)oc2c1ccc(OC(C)C(=O)N[C@@H](CCC(=O)O)C(=O)O)c2C,432.16639,[M-H]-,20.0,test,CCCCc1cc(=O)oc2c(C)c(OC(C)C(=O)N[C@@H](CCC(=O)O)C(=O)O)ccc12 +546217,CCCCc1cc(=O)oc2c1ccc(OC(C)C(=O)N[C@@H](CCC(=O)O)C(=O)O)c2C,432.16639,[M-H]-,60.0,test,CCCCc1cc(=O)oc2c(C)c(OC(C)C(=O)N[C@@H](CCC(=O)O)C(=O)O)ccc12 +546218,CCCCc1cc(=O)oc2c1ccc(OC(C)C(=O)N[C@@H](CCC(=O)O)C(=O)O)c2C,432.16639,[M-H]-,30.0,test,CCCCc1cc(=O)oc2c(C)c(OC(C)C(=O)N[C@@H](CCC(=O)O)C(=O)O)ccc12 +546219,CCCCc1cc(=O)oc2c1ccc(OC(C)C(=O)N[C@@H](CCC(=O)O)C(=O)O)c2C,432.16639,[M-H]-,20.0,test,CCCCc1cc(=O)oc2c(C)c(OC(C)C(=O)N[C@@H](CCC(=O)O)C(=O)O)ccc12 +546220,CCCCc1cc(=O)oc2c1ccc(OC(C)C(=O)N[C@@H](CCC(=O)O)C(=O)O)c2C,434.18094,[M+H]+,20.0,test,CCCCc1cc(=O)oc2c(C)c(OC(C)C(=O)N[C@@H](CCC(=O)O)C(=O)O)ccc12 +546221,CCCCc1cc(=O)oc2c1ccc(OC(C)C(=O)N[C@@H](CCC(=O)O)C(=O)O)c2C,434.18094,[M+H]+,20.0,test,CCCCc1cc(=O)oc2c(C)c(OC(C)C(=O)N[C@@H](CCC(=O)O)C(=O)O)ccc12 +546222,CCCCc1cc(=O)oc2c1ccc(OC(C)C(=O)N[C@@H](CCC(=O)O)C(=O)O)c2C,434.18094,[M+H]+,60.0,test,CCCCc1cc(=O)oc2c(C)c(OC(C)C(=O)N[C@@H](CCC(=O)O)C(=O)O)ccc12 +546223,CCCCc1cc(=O)oc2c1ccc(OC(C)C(=O)N[C@@H](CCC(=O)O)C(=O)O)c2C,434.18094,[M+H]+,30.0,test,CCCCc1cc(=O)oc2c(C)c(OC(C)C(=O)N[C@@H](CCC(=O)O)C(=O)O)ccc12 +546224,CCCCc1cc(=O)oc2c1ccc(OC(C)C(=O)N[C@@H](CCC(=O)O)C(=O)O)c2C,434.18094,[M+H]+,20.0,test,CCCCc1cc(=O)oc2c(C)c(OC(C)C(=O)N[C@@H](CCC(=O)O)C(=O)O)ccc12 +546225,Cc1cc(N2CCC(CNC(=O)C(C)(C)Oc3ccc(Cl)cc3)CC2)ccn1,446.18521,[M+FA]-,20.0,test,Cc1cc(N2CCC(CNC(=O)C(C)(C)Oc3ccc(Cl)cc3)CC2)ccn1 +546226,Cc1cc(N2CCC(CNC(=O)C(C)(C)Oc3ccc(Cl)cc3)CC2)ccn1,446.18521,[M+FA]-,20.0,test,Cc1cc(N2CCC(CNC(=O)C(C)(C)Oc3ccc(Cl)cc3)CC2)ccn1 +546227,Cc1cc(N2CCC(CNC(=O)C(C)(C)Oc3ccc(Cl)cc3)CC2)ccn1,446.18521,[M+FA]-,60.0,test,Cc1cc(N2CCC(CNC(=O)C(C)(C)Oc3ccc(Cl)cc3)CC2)ccn1 +546228,Cc1cc(N2CCC(CNC(=O)C(C)(C)Oc3ccc(Cl)cc3)CC2)ccn1,446.18521,[M+FA]-,15.0,test,Cc1cc(N2CCC(CNC(=O)C(C)(C)Oc3ccc(Cl)cc3)CC2)ccn1 +546229,Cc1cc(N2CCC(CNC(=O)C(C)(C)Oc3ccc(Cl)cc3)CC2)ccn1,446.18521,[M+FA]-,20.0,test,Cc1cc(N2CCC(CNC(=O)C(C)(C)Oc3ccc(Cl)cc3)CC2)ccn1 +546230,Cc1cc(N2CCC(CNC(=O)C(C)(C)Oc3ccc(Cl)cc3)CC2)ccn1,402.19428,[M+H]+,20.0,test,Cc1cc(N2CCC(CNC(=O)C(C)(C)Oc3ccc(Cl)cc3)CC2)ccn1 +546231,Cc1cc(N2CCC(CNC(=O)C(C)(C)Oc3ccc(Cl)cc3)CC2)ccn1,402.19428,[M+H]+,20.0,test,Cc1cc(N2CCC(CNC(=O)C(C)(C)Oc3ccc(Cl)cc3)CC2)ccn1 +546232,Cc1cc(N2CCC(CNC(=O)C(C)(C)Oc3ccc(Cl)cc3)CC2)ccn1,402.19428,[M+H]+,60.0,test,Cc1cc(N2CCC(CNC(=O)C(C)(C)Oc3ccc(Cl)cc3)CC2)ccn1 +546233,Cc1cc(N2CCC(CNC(=O)C(C)(C)Oc3ccc(Cl)cc3)CC2)ccn1,402.19428,[M+H]+,15.0,test,Cc1cc(N2CCC(CNC(=O)C(C)(C)Oc3ccc(Cl)cc3)CC2)ccn1 +546234,Cc1cc(N2CCC(CNC(=O)C(C)(C)Oc3ccc(Cl)cc3)CC2)ccn1,402.19428,[M+H]+,20.0,test,Cc1cc(N2CCC(CNC(=O)C(C)(C)Oc3ccc(Cl)cc3)CC2)ccn1 +546235,Cc1cc(N2CCC(CNC(=O)C(C)(C)Oc3ccc(Cl)cc3)CC2)ccn1,402.19428,[M+H]+,45.0,test,Cc1cc(N2CCC(CNC(=O)C(C)(C)Oc3ccc(Cl)cc3)CC2)ccn1 +546236,Cc1cc(N2CCC(CNC(=O)C(C)(C)Oc3ccc(Cl)cc3)CC2)ccn1,402.19428,[M+H]+,60.0,test,Cc1cc(N2CCC(CNC(=O)C(C)(C)Oc3ccc(Cl)cc3)CC2)ccn1 +546237,Cc1cc(N2CCC(CNC(=O)C(C)(C)Oc3ccc(Cl)cc3)CC2)ccn1,402.19428,[M+H]+,20.0,test,Cc1cc(N2CCC(CNC(=O)C(C)(C)Oc3ccc(Cl)cc3)CC2)ccn1 +546238,CC(C1CC1)n1cnc2c(NCc3cc(C(F)(F)F)ccc3)nc(NCCN(C)C)nc21,448.24311,[M+H]+,20.0,test,CC(C1CC1)n1cnc2c(NCc3cccc(C(F)(F)F)c3)nc(NCCN(C)C)nc21 +546239,CC(C1CC1)n1cnc2c(NCc3cc(C(F)(F)F)ccc3)nc(NCCN(C)C)nc21,448.24311,[M+H]+,20.0,test,CC(C1CC1)n1cnc2c(NCc3cccc(C(F)(F)F)c3)nc(NCCN(C)C)nc21 +546240,CC(C1CC1)n1cnc2c(NCc3cc(C(F)(F)F)ccc3)nc(NCCN(C)C)nc21,448.24311,[M+H]+,60.0,test,CC(C1CC1)n1cnc2c(NCc3cccc(C(F)(F)F)c3)nc(NCCN(C)C)nc21 +546241,CC(C1CC1)n1cnc2c(NCc3cc(C(F)(F)F)ccc3)nc(NCCN(C)C)nc21,448.24311,[M+H]+,30.0,test,CC(C1CC1)n1cnc2c(NCc3cccc(C(F)(F)F)c3)nc(NCCN(C)C)nc21 +546242,CC(C1CC1)n1cnc2c(NCc3cc(C(F)(F)F)ccc3)nc(NCCN(C)C)nc21,448.24311,[M+H]+,20.0,test,CC(C1CC1)n1cnc2c(NCc3cccc(C(F)(F)F)c3)nc(NCCN(C)C)nc21 +546243,CC(C1CC1)n1cnc2c(NCc3cc(C(F)(F)F)ccc3)nc(NCCN(C)C)nc21,448.24311,[M+H]+,60.0,test,CC(C1CC1)n1cnc2c(NCc3cccc(C(F)(F)F)c3)nc(NCCN(C)C)nc21 +546244,CC(C1CC1)n1cnc2c(NCc3cc(C(F)(F)F)ccc3)nc(NCCN(C)C)nc21,448.24311,[M+H]+,30.0,test,CC(C1CC1)n1cnc2c(NCc3cccc(C(F)(F)F)c3)nc(NCCN(C)C)nc21 +546245,CC(C1CC1)n1cnc2c(NCc3cc(C(F)(F)F)ccc3)nc(NCCN(C)C)nc21,448.24311,[M+H]+,20.0,test,CC(C1CC1)n1cnc2c(NCc3cccc(C(F)(F)F)c3)nc(NCCN(C)C)nc21 +546246,CCc1ccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)cc1,351.2078,[M-H]-,20.0,test,CCc1ccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)cc1 +546247,CCc1ccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)cc1,351.2078,[M-H]-,20.0,test,CCc1ccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)cc1 +546248,CCc1ccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)cc1,351.2078,[M-H]-,60.0,test,CCc1ccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)cc1 +546249,CCc1ccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)cc1,351.2078,[M-H]-,30.0,test,CCc1ccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)cc1 +546250,CCc1ccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)cc1,351.2078,[M-H]-,20.0,test,CCc1ccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)cc1 +546251,CCc1ccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)cc1,351.2078,[M-H]-,60.0,test,CCc1ccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)cc1 +546252,CCc1ccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)cc1,351.2078,[M-H]-,30.0,test,CCc1ccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)cc1 +546253,CCc1ccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)cc1,351.2078,[M-H]-,20.0,test,CCc1ccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)cc1 +546254,CCc1ccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)cc1,387.18448,[M+Cl]-,20.0,test,CCc1ccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)cc1 +546255,CCc1ccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)cc1,387.18448,[M+Cl]-,20.0,test,CCc1ccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)cc1 +546256,CCc1ccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)cc1,387.18448,[M+Cl]-,60.0,test,CCc1ccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)cc1 +546257,CCc1ccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)cc1,387.18448,[M+Cl]-,15.0,test,CCc1ccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)cc1 +546258,CCc1ccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)cc1,387.18448,[M+Cl]-,20.0,test,CCc1ccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)cc1 +546259,CCc1ccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)cc1,397.21328,[M+FA]-,20.0,test,CCc1ccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)cc1 +546260,CCc1ccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)cc1,397.21328,[M+FA]-,20.0,test,CCc1ccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)cc1 +546261,CCc1ccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)cc1,397.21328,[M+FA]-,60.0,test,CCc1ccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)cc1 +546262,CCc1ccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)cc1,397.21328,[M+FA]-,15.0,test,CCc1ccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)cc1 +546263,CCc1ccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)cc1,397.21328,[M+FA]-,20.0,test,CCc1ccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)cc1 +546264,CCc1ccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)cc1,353.22235,[M+H]+,20.0,test,CCc1ccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)cc1 +546265,CCc1ccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)cc1,353.22235,[M+H]+,20.0,test,CCc1ccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)cc1 +546266,CCc1ccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)cc1,353.22235,[M+H]+,60.0,test,CCc1ccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)cc1 +546267,CCc1ccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)cc1,353.22235,[M+H]+,15.0,test,CCc1ccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)cc1 +546268,CCc1ccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)cc1,353.22235,[M+H]+,20.0,test,CCc1ccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)cc1 +546269,CC(C)c1ccc(-c2cc(C(N)=O)c(NC3CCC(O)CC3)cc2)cc1,353.22235,[M+H]+,20.0,test,CC(C)c1ccc(-c2ccc(NC3CCC(O)CC3)c(C(N)=O)c2)cc1 +546270,CC(C)c1ccc(-c2cc(C(N)=O)c(NC3CCC(O)CC3)cc2)cc1,353.22235,[M+H]+,20.0,test,CC(C)c1ccc(-c2ccc(NC3CCC(O)CC3)c(C(N)=O)c2)cc1 +546271,CC(C)c1ccc(-c2cc(C(N)=O)c(NC3CCC(O)CC3)cc2)cc1,353.22235,[M+H]+,60.0,test,CC(C)c1ccc(-c2ccc(NC3CCC(O)CC3)c(C(N)=O)c2)cc1 +546272,CC(C)c1ccc(-c2cc(C(N)=O)c(NC3CCC(O)CC3)cc2)cc1,353.22235,[M+H]+,30.0,test,CC(C)c1ccc(-c2ccc(NC3CCC(O)CC3)c(C(N)=O)c2)cc1 +546273,CC(C)c1ccc(-c2cc(C(N)=O)c(NC3CCC(O)CC3)cc2)cc1,353.22235,[M+H]+,20.0,test,CC(C)c1ccc(-c2ccc(NC3CCC(O)CC3)c(C(N)=O)c2)cc1 +546274,Cc1ccc(C(O)(C(=O)NNC2CCCCC2)c2ccc(C)cc2)cc1,335.21179,[M+H-H2O]+,20.0,test,Cc1ccc(C(O)(C(=O)NNC2CCCCC2)c2ccc(C)cc2)cc1 +546275,Cc1ccc(C(O)(C(=O)NNC2CCCCC2)c2ccc(C)cc2)cc1,335.21179,[M+H-H2O]+,20.0,test,Cc1ccc(C(O)(C(=O)NNC2CCCCC2)c2ccc(C)cc2)cc1 +546276,Cc1ccc(C(O)(C(=O)NNC2CCCCC2)c2ccc(C)cc2)cc1,335.21179,[M+H-H2O]+,60.0,test,Cc1ccc(C(O)(C(=O)NNC2CCCCC2)c2ccc(C)cc2)cc1 +546277,Cc1ccc(C(O)(C(=O)NNC2CCCCC2)c2ccc(C)cc2)cc1,335.21179,[M+H-H2O]+,30.0,test,Cc1ccc(C(O)(C(=O)NNC2CCCCC2)c2ccc(C)cc2)cc1 +546278,Cc1ccc(C(O)(C(=O)NNC2CCCCC2)c2ccc(C)cc2)cc1,335.21179,[M+H-H2O]+,20.0,test,Cc1ccc(C(O)(C(=O)NNC2CCCCC2)c2ccc(C)cc2)cc1 +546279,Cc1ccc(C(O)(C(=O)NNC2CCCCC2)c2ccc(C)cc2)cc1,335.21179,[M+H-H2O]+,30.0,test,Cc1ccc(C(O)(C(=O)NNC2CCCCC2)c2ccc(C)cc2)cc1 +546280,Cc1ccc(C(O)(C(=O)NNC2CCCCC2)c2ccc(C)cc2)cc1,335.21179,[M+H-H2O]+,20.0,test,Cc1ccc(C(O)(C(=O)NNC2CCCCC2)c2ccc(C)cc2)cc1 +546281,Cc1ccc(C(O)(C(=O)NNC2CCCCC2)c2ccc(C)cc2)cc1,335.21179,[M+H-H2O]+,60.0,test,Cc1ccc(C(O)(C(=O)NNC2CCCCC2)c2ccc(C)cc2)cc1 +546282,Cc1ccc(C(O)(C(=O)NNC2CCCCC2)c2ccc(C)cc2)cc1,353.22235,[M+H]+,20.0,test,Cc1ccc(C(O)(C(=O)NNC2CCCCC2)c2ccc(C)cc2)cc1 +546283,Cc1ccc(C(O)(C(=O)NNC2CCCCC2)c2ccc(C)cc2)cc1,353.22235,[M+H]+,20.0,test,Cc1ccc(C(O)(C(=O)NNC2CCCCC2)c2ccc(C)cc2)cc1 +546284,Cc1ccc(C(O)(C(=O)NNC2CCCCC2)c2ccc(C)cc2)cc1,353.22235,[M+H]+,60.0,test,Cc1ccc(C(O)(C(=O)NNC2CCCCC2)c2ccc(C)cc2)cc1 +546285,Cc1ccc(C(O)(C(=O)NNC2CCCCC2)c2ccc(C)cc2)cc1,353.22235,[M+H]+,15.0,test,Cc1ccc(C(O)(C(=O)NNC2CCCCC2)c2ccc(C)cc2)cc1 +546286,Cc1ccc(C(O)(C(=O)NNC2CCCCC2)c2ccc(C)cc2)cc1,353.22235,[M+H]+,20.0,test,Cc1ccc(C(O)(C(=O)NNC2CCCCC2)c2ccc(C)cc2)cc1 +546287,Cc1cc(N2CCC(CNC(=O)CCCc3ccccc3)CC2)ccn1,396.22927,[M+FA]-,20.0,test,Cc1cc(N2CCC(CNC(=O)CCCc3ccccc3)CC2)ccn1 +546288,Cc1cc(N2CCC(CNC(=O)CCCc3ccccc3)CC2)ccn1,396.22927,[M+FA]-,60.0,test,Cc1cc(N2CCC(CNC(=O)CCCc3ccccc3)CC2)ccn1 +546289,Cc1cc(N2CCC(CNC(=O)CCCc3ccccc3)CC2)ccn1,396.22927,[M+FA]-,15.0,test,Cc1cc(N2CCC(CNC(=O)CCCc3ccccc3)CC2)ccn1 +546290,Cc1cc(N2CCC(CNC(=O)CCCc3ccccc3)CC2)ccn1,396.22927,[M+FA]-,20.0,test,Cc1cc(N2CCC(CNC(=O)CCCc3ccccc3)CC2)ccn1 +546291,Cc1cc(N2CCC(CNC(=O)CCCc3ccccc3)CC2)ccn1,352.23834,[M+H]+,20.0,test,Cc1cc(N2CCC(CNC(=O)CCCc3ccccc3)CC2)ccn1 +546292,Cc1cc(N2CCC(CNC(=O)CCCc3ccccc3)CC2)ccn1,352.23834,[M+H]+,20.0,test,Cc1cc(N2CCC(CNC(=O)CCCc3ccccc3)CC2)ccn1 +546293,Cc1cc(N2CCC(CNC(=O)CCCc3ccccc3)CC2)ccn1,352.23834,[M+H]+,60.0,test,Cc1cc(N2CCC(CNC(=O)CCCc3ccccc3)CC2)ccn1 +546294,Cc1cc(N2CCC(CNC(=O)CCCc3ccccc3)CC2)ccn1,352.23834,[M+H]+,20.0,test,Cc1cc(N2CCC(CNC(=O)CCCc3ccccc3)CC2)ccn1 +546295,Cc1cc(N2CCC(CNC(=O)CCCc3ccccc3)CC2)ccn1,352.23834,[M+H]+,60.0,test,Cc1cc(N2CCC(CNC(=O)CCCc3ccccc3)CC2)ccn1 +546296,Cc1cc(N2CCC(CNC(=O)CCCc3ccccc3)CC2)ccn1,352.23834,[M+H]+,20.0,test,Cc1cc(N2CCC(CNC(=O)CCCc3ccccc3)CC2)ccn1 +546297,CCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C,388.21185,[M+H]+,20.0,test,CCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C +546298,CCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C,388.21185,[M+H]+,20.0,test,CCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C +546299,CCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C,388.21185,[M+H]+,60.0,test,CCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C +546300,CCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C,388.21185,[M+H]+,15.0,test,CCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C +546301,CCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C,388.21185,[M+H]+,20.0,test,CCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C +546302,CCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C,388.21185,[M+H]+,60.0,test,CCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C +546303,CCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C,388.21185,[M+H]+,15.0,test,CCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C +546304,CCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C,388.21185,[M+H]+,20.0,test,CCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C +546305,CCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C,388.21185,[M+H]+,20.0,test,CCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C +546306,CCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C,388.21185,[M+H]+,20.0,test,CCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C +546307,CCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C,388.21185,[M+H]+,60.0,test,CCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C +546308,CCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C,388.21185,[M+H]+,15.0,test,CCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C +546309,CCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C,388.21185,[M+H]+,20.0,test,CCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C +546310,CCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C,388.21185,[M+H]+,60.0,test,CCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C +546311,CCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C,388.21185,[M+H]+,15.0,test,CCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C +546312,CCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C,388.21185,[M+H]+,20.0,test,CCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C +546313,CCCCC(NC(=O)C(C)Oc1c(C)c2c(cc1)c(CCC)cc(=O)o2)C(=O)O,402.19221,[M-H]-,20.0,test,CCCCC(NC(=O)C(C)Oc1ccc2c(CCC)cc(=O)oc2c1C)C(=O)O +546314,CCCCC(NC(=O)C(C)Oc1c(C)c2c(cc1)c(CCC)cc(=O)o2)C(=O)O,402.19221,[M-H]-,20.0,test,CCCCC(NC(=O)C(C)Oc1ccc2c(CCC)cc(=O)oc2c1C)C(=O)O +546315,CCCCC(NC(=O)C(C)Oc1c(C)c2c(cc1)c(CCC)cc(=O)o2)C(=O)O,402.19221,[M-H]-,60.0,test,CCCCC(NC(=O)C(C)Oc1ccc2c(CCC)cc(=O)oc2c1C)C(=O)O +546316,CCCCC(NC(=O)C(C)Oc1c(C)c2c(cc1)c(CCC)cc(=O)o2)C(=O)O,402.19221,[M-H]-,20.0,test,CCCCC(NC(=O)C(C)Oc1ccc2c(CCC)cc(=O)oc2c1C)C(=O)O +546317,CCCCC(NC(=O)C(C)Oc1c(C)c2c(cc1)c(CCC)cc(=O)o2)C(=O)O,402.19221,[M-H]-,60.0,test,CCCCC(NC(=O)C(C)Oc1ccc2c(CCC)cc(=O)oc2c1C)C(=O)O +546318,CCCCC(NC(=O)C(C)Oc1c(C)c2c(cc1)c(CCC)cc(=O)o2)C(=O)O,402.19221,[M-H]-,20.0,test,CCCCC(NC(=O)C(C)Oc1ccc2c(CCC)cc(=O)oc2c1C)C(=O)O +546319,CCCc1cc(=O)oc2c1ccc(OC(C)C(=O)N[C@H](C(=O)O)[C@H](C)CC)c2C,402.19221,[M-H]-,20.0,test,CCCc1cc(=O)oc2c(C)c(OC(C)C(=O)N[C@H](C(=O)O)[C@H](C)CC)ccc12 +546320,CCCc1cc(=O)oc2c1ccc(OC(C)C(=O)N[C@H](C(=O)O)[C@H](C)CC)c2C,402.19221,[M-H]-,20.0,test,CCCc1cc(=O)oc2c(C)c(OC(C)C(=O)N[C@H](C(=O)O)[C@H](C)CC)ccc12 +546321,CCCc1cc(=O)oc2c1ccc(OC(C)C(=O)N[C@H](C(=O)O)[C@H](C)CC)c2C,402.19221,[M-H]-,60.0,test,CCCc1cc(=O)oc2c(C)c(OC(C)C(=O)N[C@H](C(=O)O)[C@H](C)CC)ccc12 +546322,CCCc1cc(=O)oc2c1ccc(OC(C)C(=O)N[C@H](C(=O)O)[C@H](C)CC)c2C,402.19221,[M-H]-,20.0,test,CCCc1cc(=O)oc2c(C)c(OC(C)C(=O)N[C@H](C(=O)O)[C@H](C)CC)ccc12 +546323,CCCc1cc(=O)oc2c1ccc(OC(C)C(=O)N[C@H](C(=O)O)[C@H](C)CC)c2C,404.20676,[M+H]+,20.0,test,CCCc1cc(=O)oc2c(C)c(OC(C)C(=O)N[C@H](C(=O)O)[C@H](C)CC)ccc12 +546324,CCCc1cc(=O)oc2c1ccc(OC(C)C(=O)N[C@H](C(=O)O)[C@H](C)CC)c2C,404.20676,[M+H]+,20.0,test,CCCc1cc(=O)oc2c(C)c(OC(C)C(=O)N[C@H](C(=O)O)[C@H](C)CC)ccc12 +546325,CCCc1cc(=O)oc2c1ccc(OC(C)C(=O)N[C@H](C(=O)O)[C@H](C)CC)c2C,404.20676,[M+H]+,60.0,test,CCCc1cc(=O)oc2c(C)c(OC(C)C(=O)N[C@H](C(=O)O)[C@H](C)CC)ccc12 +546326,CCCc1cc(=O)oc2c1ccc(OC(C)C(=O)N[C@H](C(=O)O)[C@H](C)CC)c2C,404.20676,[M+H]+,30.0,test,CCCc1cc(=O)oc2c(C)c(OC(C)C(=O)N[C@H](C(=O)O)[C@H](C)CC)ccc12 +546327,CCCc1cc(=O)oc2c1ccc(OC(C)C(=O)N[C@H](C(=O)O)[C@H](C)CC)c2C,404.20676,[M+H]+,20.0,test,CCCc1cc(=O)oc2c(C)c(OC(C)C(=O)N[C@H](C(=O)O)[C@H](C)CC)ccc12 +546328,CCCCC(NC(=O)C(C)Oc1c(C)c2c(cc1)c(CCC)cc(=O)o2)C(=O)O,404.20676,[M+H]+,20.0,test,CCCCC(NC(=O)C(C)Oc1ccc2c(CCC)cc(=O)oc2c1C)C(=O)O +546329,CCCCC(NC(=O)C(C)Oc1c(C)c2c(cc1)c(CCC)cc(=O)o2)C(=O)O,404.20676,[M+H]+,20.0,test,CCCCC(NC(=O)C(C)Oc1ccc2c(CCC)cc(=O)oc2c1C)C(=O)O +546330,CCCCC(NC(=O)C(C)Oc1c(C)c2c(cc1)c(CCC)cc(=O)o2)C(=O)O,404.20676,[M+H]+,60.0,test,CCCCC(NC(=O)C(C)Oc1ccc2c(CCC)cc(=O)oc2c1C)C(=O)O +546331,CCCCC(NC(=O)C(C)Oc1c(C)c2c(cc1)c(CCC)cc(=O)o2)C(=O)O,404.20676,[M+H]+,30.0,test,CCCCC(NC(=O)C(C)Oc1ccc2c(CCC)cc(=O)oc2c1C)C(=O)O +546332,CCCCC(NC(=O)C(C)Oc1c(C)c2c(cc1)c(CCC)cc(=O)o2)C(=O)O,404.20676,[M+H]+,20.0,test,CCCCC(NC(=O)C(C)Oc1ccc2c(CCC)cc(=O)oc2c1C)C(=O)O +546333,CCCCC(NC(=O)C(C)Oc1c(C)c2c(cc1)c(CCC)cc(=O)o2)C(=O)O,404.20676,[M+H]+,60.0,test,CCCCC(NC(=O)C(C)Oc1ccc2c(CCC)cc(=O)oc2c1C)C(=O)O +546334,CCCCC(NC(=O)C(C)Oc1c(C)c2c(cc1)c(CCC)cc(=O)o2)C(=O)O,404.20676,[M+H]+,30.0,test,CCCCC(NC(=O)C(C)Oc1ccc2c(CCC)cc(=O)oc2c1C)C(=O)O +546335,CCCCC(NC(=O)C(C)Oc1c(C)c2c(cc1)c(CCC)cc(=O)o2)C(=O)O,404.20676,[M+H]+,20.0,test,CCCCC(NC(=O)C(C)Oc1ccc2c(CCC)cc(=O)oc2c1C)C(=O)O +546336,NC(=NCCCCCCN=C(N)N=C(N)Nc1ccc(Cl)cc1)N=C(N)Nc1ccc(Cl)cc1,549.2014,[M+FA]-,20.0,test,NC(=NCCCCCCN=C(N)N=C(N)Nc1ccc(Cl)cc1)N=C(N)Nc1ccc(Cl)cc1 +546337,NC(=NCCCCCCN=C(N)N=C(N)Nc1ccc(Cl)cc1)N=C(N)Nc1ccc(Cl)cc1,549.2014,[M+FA]-,20.0,test,NC(=NCCCCCCN=C(N)N=C(N)Nc1ccc(Cl)cc1)N=C(N)Nc1ccc(Cl)cc1 +546338,NC(=NCCCCCCN=C(N)N=C(N)Nc1ccc(Cl)cc1)N=C(N)Nc1ccc(Cl)cc1,549.2014,[M+FA]-,15.0,test,NC(=NCCCCCCN=C(N)N=C(N)Nc1ccc(Cl)cc1)N=C(N)Nc1ccc(Cl)cc1 +546339,NC(=NCCCCCCN=C(N)N=C(N)Nc1ccc(Cl)cc1)N=C(N)Nc1ccc(Cl)cc1,549.2014,[M+FA]-,60.0,test,NC(=NCCCCCCN=C(N)N=C(N)Nc1ccc(Cl)cc1)N=C(N)Nc1ccc(Cl)cc1 +546340,NC(=NCCCCCCN=C(N)N=C(N)Nc1ccc(Cl)cc1)N=C(N)Nc1ccc(Cl)cc1,549.2014,[M+FA]-,20.0,test,NC(=NCCCCCCN=C(N)N=C(N)Nc1ccc(Cl)cc1)N=C(N)Nc1ccc(Cl)cc1 +546341,NC(=NCCCCCCN=C(N)/N=C(\N)Nc1ccc(Cl)cc1)/N=C(\N)Nc1ccc(Cl)cc1,539.1726,[M+Cl]-,20.0,test,NC(=NCCCCCCN=C(N)/N=C(\N)Nc1ccc(Cl)cc1)/N=C(\N)Nc1ccc(Cl)cc1 +546342,NC(=NCCCCCCN=C(N)/N=C(\N)Nc1ccc(Cl)cc1)/N=C(\N)Nc1ccc(Cl)cc1,539.1726,[M+Cl]-,20.0,test,NC(=NCCCCCCN=C(N)/N=C(\N)Nc1ccc(Cl)cc1)/N=C(\N)Nc1ccc(Cl)cc1 +546343,NC(=NCCCCCCN=C(N)/N=C(\N)Nc1ccc(Cl)cc1)/N=C(\N)Nc1ccc(Cl)cc1,539.1726,[M+Cl]-,60.0,test,NC(=NCCCCCCN=C(N)/N=C(\N)Nc1ccc(Cl)cc1)/N=C(\N)Nc1ccc(Cl)cc1 +546344,NC(=NCCCCCCN=C(N)/N=C(\N)Nc1ccc(Cl)cc1)/N=C(\N)Nc1ccc(Cl)cc1,539.1726,[M+Cl]-,30.0,test,NC(=NCCCCCCN=C(N)/N=C(\N)Nc1ccc(Cl)cc1)/N=C(\N)Nc1ccc(Cl)cc1 +546345,NC(=NCCCCCCN=C(N)/N=C(\N)Nc1ccc(Cl)cc1)/N=C(\N)Nc1ccc(Cl)cc1,539.1726,[M+Cl]-,20.0,test,NC(=NCCCCCCN=C(N)/N=C(\N)Nc1ccc(Cl)cc1)/N=C(\N)Nc1ccc(Cl)cc1 +546346,NC(=NCCCCCCN=C(N)/N=C(\N)Nc1ccc(Cl)cc1)/N=C(\N)Nc1ccc(Cl)cc1,549.2014,[M+FA]-,20.0,test,NC(=NCCCCCCN=C(N)/N=C(\N)Nc1ccc(Cl)cc1)/N=C(\N)Nc1ccc(Cl)cc1 +546347,NC(=NCCCCCCN=C(N)/N=C(\N)Nc1ccc(Cl)cc1)/N=C(\N)Nc1ccc(Cl)cc1,549.2014,[M+FA]-,20.0,test,NC(=NCCCCCCN=C(N)/N=C(\N)Nc1ccc(Cl)cc1)/N=C(\N)Nc1ccc(Cl)cc1 +546348,NC(=NCCCCCCN=C(N)/N=C(\N)Nc1ccc(Cl)cc1)/N=C(\N)Nc1ccc(Cl)cc1,549.2014,[M+FA]-,60.0,test,NC(=NCCCCCCN=C(N)/N=C(\N)Nc1ccc(Cl)cc1)/N=C(\N)Nc1ccc(Cl)cc1 +546349,NC(=NCCCCCCN=C(N)/N=C(\N)Nc1ccc(Cl)cc1)/N=C(\N)Nc1ccc(Cl)cc1,549.2014,[M+FA]-,15.0,test,NC(=NCCCCCCN=C(N)/N=C(\N)Nc1ccc(Cl)cc1)/N=C(\N)Nc1ccc(Cl)cc1 +546350,NC(=NCCCCCCN=C(N)/N=C(\N)Nc1ccc(Cl)cc1)/N=C(\N)Nc1ccc(Cl)cc1,549.2014,[M+FA]-,20.0,test,NC(=NCCCCCCN=C(N)/N=C(\N)Nc1ccc(Cl)cc1)/N=C(\N)Nc1ccc(Cl)cc1 +546351,NC(=NCCCCCCN=C(N)/N=C(\N)Nc1ccc(Cl)cc1)/N=C(\N)Nc1ccc(Cl)cc1,503.19592,[M-H]-,30.0,test,NC(=NCCCCCCN=C(N)/N=C(\N)Nc1ccc(Cl)cc1)/N=C(\N)Nc1ccc(Cl)cc1 +546352,NC(=NCCCCCCN=C(N)/N=C(\N)Nc1ccc(Cl)cc1)/N=C(\N)Nc1ccc(Cl)cc1,503.19592,[M-H]-,30.0,test,NC(=NCCCCCCN=C(N)/N=C(\N)Nc1ccc(Cl)cc1)/N=C(\N)Nc1ccc(Cl)cc1 +546353,NC(=NCCCCCCN=C(N)/N=C(\N)Nc1ccc(Cl)cc1)/N=C(\N)Nc1ccc(Cl)cc1,503.19592,[M-H]-,20.0,test,NC(=NCCCCCCN=C(N)/N=C(\N)Nc1ccc(Cl)cc1)/N=C(\N)Nc1ccc(Cl)cc1 +546354,NC(=NCCCCCCN=C(N)/N=C(\N)Nc1ccc(Cl)cc1)/N=C(\N)Nc1ccc(Cl)cc1,503.19592,[M-H]-,60.0,test,NC(=NCCCCCCN=C(N)/N=C(\N)Nc1ccc(Cl)cc1)/N=C(\N)Nc1ccc(Cl)cc1 +546355,NC(=NCCCCCCN=C(N)/N=C(\N)Nc1ccc(Cl)cc1)/N=C(\N)Nc1ccc(Cl)cc1,503.19592,[M-H]-,30.0,test,NC(=NCCCCCCN=C(N)/N=C(\N)Nc1ccc(Cl)cc1)/N=C(\N)Nc1ccc(Cl)cc1 +546356,NC(=NCCCCCCN=C(N)/N=C(\N)Nc1ccc(Cl)cc1)/N=C(\N)Nc1ccc(Cl)cc1,539.1726,[M+Cl]-,20.0,test,NC(=NCCCCCCN=C(N)/N=C(\N)Nc1ccc(Cl)cc1)/N=C(\N)Nc1ccc(Cl)cc1 +546357,NC(=NCCCCCCN=C(N)/N=C(\N)Nc1ccc(Cl)cc1)/N=C(\N)Nc1ccc(Cl)cc1,539.1726,[M+Cl]-,20.0,test,NC(=NCCCCCCN=C(N)/N=C(\N)Nc1ccc(Cl)cc1)/N=C(\N)Nc1ccc(Cl)cc1 +546358,NC(=NCCCCCCN=C(N)/N=C(\N)Nc1ccc(Cl)cc1)/N=C(\N)Nc1ccc(Cl)cc1,539.1726,[M+Cl]-,30.0,test,NC(=NCCCCCCN=C(N)/N=C(\N)Nc1ccc(Cl)cc1)/N=C(\N)Nc1ccc(Cl)cc1 +546359,NC(=NCCCCCCN=C(N)/N=C(\N)Nc1ccc(Cl)cc1)/N=C(\N)Nc1ccc(Cl)cc1,539.1726,[M+Cl]-,60.0,test,NC(=NCCCCCCN=C(N)/N=C(\N)Nc1ccc(Cl)cc1)/N=C(\N)Nc1ccc(Cl)cc1 +546360,NC(=NCCCCCCN=C(N)/N=C(\N)Nc1ccc(Cl)cc1)/N=C(\N)Nc1ccc(Cl)cc1,539.1726,[M+Cl]-,20.0,test,NC(=NCCCCCCN=C(N)/N=C(\N)Nc1ccc(Cl)cc1)/N=C(\N)Nc1ccc(Cl)cc1 +546361,NC(=NCCCCCCN=C(N)/N=C(\N)Nc1ccc(Cl)cc1)/N=C(\N)Nc1ccc(Cl)cc1,549.2014,[M+FA]-,20.0,test,NC(=NCCCCCCN=C(N)/N=C(\N)Nc1ccc(Cl)cc1)/N=C(\N)Nc1ccc(Cl)cc1 +546362,NC(=NCCCCCCN=C(N)/N=C(\N)Nc1ccc(Cl)cc1)/N=C(\N)Nc1ccc(Cl)cc1,549.2014,[M+FA]-,20.0,test,NC(=NCCCCCCN=C(N)/N=C(\N)Nc1ccc(Cl)cc1)/N=C(\N)Nc1ccc(Cl)cc1 +546363,NC(=NCCCCCCN=C(N)/N=C(\N)Nc1ccc(Cl)cc1)/N=C(\N)Nc1ccc(Cl)cc1,549.2014,[M+FA]-,60.0,test,NC(=NCCCCCCN=C(N)/N=C(\N)Nc1ccc(Cl)cc1)/N=C(\N)Nc1ccc(Cl)cc1 +546364,NC(=NCCCCCCN=C(N)/N=C(\N)Nc1ccc(Cl)cc1)/N=C(\N)Nc1ccc(Cl)cc1,549.2014,[M+FA]-,15.0,test,NC(=NCCCCCCN=C(N)/N=C(\N)Nc1ccc(Cl)cc1)/N=C(\N)Nc1ccc(Cl)cc1 +546365,NC(=NCCCCCCN=C(N)/N=C(\N)Nc1ccc(Cl)cc1)/N=C(\N)Nc1ccc(Cl)cc1,549.2014,[M+FA]-,20.0,test,NC(=NCCCCCCN=C(N)/N=C(\N)Nc1ccc(Cl)cc1)/N=C(\N)Nc1ccc(Cl)cc1 +546366,NC(=NCCCCCCN=C(N)/N=C(\N)Nc1ccc(Cl)cc1)/N=C(\N)Nc1ccc(Cl)cc1,549.2014,[M+FA]-,60.0,test,NC(=NCCCCCCN=C(N)/N=C(\N)Nc1ccc(Cl)cc1)/N=C(\N)Nc1ccc(Cl)cc1 +546367,NC(=NCCCCCCN=C(N)/N=C(\N)Nc1ccc(Cl)cc1)/N=C(\N)Nc1ccc(Cl)cc1,549.2014,[M+FA]-,15.0,test,NC(=NCCCCCCN=C(N)/N=C(\N)Nc1ccc(Cl)cc1)/N=C(\N)Nc1ccc(Cl)cc1 +546368,NC(=NCCCCCCN=C(N)/N=C(\N)Nc1ccc(Cl)cc1)/N=C(\N)Nc1ccc(Cl)cc1,549.2014,[M+FA]-,20.0,test,NC(=NCCCCCCN=C(N)/N=C(\N)Nc1ccc(Cl)cc1)/N=C(\N)Nc1ccc(Cl)cc1 +546369,NC(=NCCCCCCN=C(N)/N=C(\N)Nc1ccc(Cl)cc1)/N=C(\N)Nc1ccc(Cl)cc1,505.21047,[M+H]+,20.0,test,NC(=NCCCCCCN=C(N)/N=C(\N)Nc1ccc(Cl)cc1)/N=C(\N)Nc1ccc(Cl)cc1 +546370,NC(=NCCCCCCN=C(N)/N=C(\N)Nc1ccc(Cl)cc1)/N=C(\N)Nc1ccc(Cl)cc1,505.21047,[M+H]+,20.0,test,NC(=NCCCCCCN=C(N)/N=C(\N)Nc1ccc(Cl)cc1)/N=C(\N)Nc1ccc(Cl)cc1 +546371,NC(=NCCCCCCN=C(N)/N=C(\N)Nc1ccc(Cl)cc1)/N=C(\N)Nc1ccc(Cl)cc1,505.21047,[M+H]+,60.0,test,NC(=NCCCCCCN=C(N)/N=C(\N)Nc1ccc(Cl)cc1)/N=C(\N)Nc1ccc(Cl)cc1 +546372,NC(=NCCCCCCN=C(N)/N=C(\N)Nc1ccc(Cl)cc1)/N=C(\N)Nc1ccc(Cl)cc1,505.21047,[M+H]+,30.0,test,NC(=NCCCCCCN=C(N)/N=C(\N)Nc1ccc(Cl)cc1)/N=C(\N)Nc1ccc(Cl)cc1 +546373,NC(=NCCCCCCN=C(N)/N=C(\N)Nc1ccc(Cl)cc1)/N=C(\N)Nc1ccc(Cl)cc1,505.21047,[M+H]+,20.0,test,NC(=NCCCCCCN=C(N)/N=C(\N)Nc1ccc(Cl)cc1)/N=C(\N)Nc1ccc(Cl)cc1 +546374,NC(=NCCCCCCN=C(N)/N=C(\N)Nc1ccc(Cl)cc1)/N=C(\N)Nc1ccc(Cl)cc1,505.21047,[M+H]+,30.0,test,NC(=NCCCCCCN=C(N)/N=C(\N)Nc1ccc(Cl)cc1)/N=C(\N)Nc1ccc(Cl)cc1 +546375,NC(=NCCCCCCN=C(N)/N=C(\N)Nc1ccc(Cl)cc1)/N=C(\N)Nc1ccc(Cl)cc1,505.21047,[M+H]+,30.0,test,NC(=NCCCCCCN=C(N)/N=C(\N)Nc1ccc(Cl)cc1)/N=C(\N)Nc1ccc(Cl)cc1 +546376,NC(=NCCCCCCN=C(N)/N=C(\N)Nc1ccc(Cl)cc1)/N=C(\N)Nc1ccc(Cl)cc1,505.21047,[M+H]+,20.0,test,NC(=NCCCCCCN=C(N)/N=C(\N)Nc1ccc(Cl)cc1)/N=C(\N)Nc1ccc(Cl)cc1 +546377,NC(=NCCCCCCN=C(N)/N=C(\N)Nc1ccc(Cl)cc1)/N=C(\N)Nc1ccc(Cl)cc1,505.21047,[M+H]+,60.0,test,NC(=NCCCCCCN=C(N)/N=C(\N)Nc1ccc(Cl)cc1)/N=C(\N)Nc1ccc(Cl)cc1 +546378,NC(=NCCCCCCN=C(N)/N=C(\N)Nc1ccc(Cl)cc1)/N=C(\N)Nc1ccc(Cl)cc1,505.21047,[M+H]+,30.0,test,NC(=NCCCCCCN=C(N)/N=C(\N)Nc1ccc(Cl)cc1)/N=C(\N)Nc1ccc(Cl)cc1 +546379,CC1(C)CC(=O)C=C(NCCN2CCN(C(=O)Cc3ccc(Cl)cc3)CC2)C1,402.19538,[M-H]-,20.0,test,CC1(C)CC(=O)C=C(NCCN2CCN(C(=O)Cc3ccc(Cl)cc3)CC2)C1 +546380,CC1(C)CC(=O)C=C(NCCN2CCN(C(=O)Cc3ccc(Cl)cc3)CC2)C1,402.19538,[M-H]-,20.0,test,CC1(C)CC(=O)C=C(NCCN2CCN(C(=O)Cc3ccc(Cl)cc3)CC2)C1 +546381,CC1(C)CC(=O)C=C(NCCN2CCN(C(=O)Cc3ccc(Cl)cc3)CC2)C1,402.19538,[M-H]-,60.0,test,CC1(C)CC(=O)C=C(NCCN2CCN(C(=O)Cc3ccc(Cl)cc3)CC2)C1 +546382,CC1(C)CC(=O)C=C(NCCN2CCN(C(=O)Cc3ccc(Cl)cc3)CC2)C1,402.19538,[M-H]-,30.0,test,CC1(C)CC(=O)C=C(NCCN2CCN(C(=O)Cc3ccc(Cl)cc3)CC2)C1 +546383,CC1(C)CC(=O)C=C(NCCN2CCN(C(=O)Cc3ccc(Cl)cc3)CC2)C1,402.19538,[M-H]-,20.0,test,CC1(C)CC(=O)C=C(NCCN2CCN(C(=O)Cc3ccc(Cl)cc3)CC2)C1 +546384,CC1(C)CC(=O)C=C(NCCN2CCN(C(=O)Cc3ccc(Cl)cc3)CC2)C1,448.20086,[M+FA]-,20.0,test,CC1(C)CC(=O)C=C(NCCN2CCN(C(=O)Cc3ccc(Cl)cc3)CC2)C1 +546385,CC1(C)CC(=O)C=C(NCCN2CCN(C(=O)Cc3ccc(Cl)cc3)CC2)C1,448.20086,[M+FA]-,20.0,test,CC1(C)CC(=O)C=C(NCCN2CCN(C(=O)Cc3ccc(Cl)cc3)CC2)C1 +546386,CC1(C)CC(=O)C=C(NCCN2CCN(C(=O)Cc3ccc(Cl)cc3)CC2)C1,448.20086,[M+FA]-,60.0,test,CC1(C)CC(=O)C=C(NCCN2CCN(C(=O)Cc3ccc(Cl)cc3)CC2)C1 +546387,CC1(C)CC(=O)C=C(NCCN2CCN(C(=O)Cc3ccc(Cl)cc3)CC2)C1,448.20086,[M+FA]-,15.0,test,CC1(C)CC(=O)C=C(NCCN2CCN(C(=O)Cc3ccc(Cl)cc3)CC2)C1 +546388,CC1(C)CC(=O)C=C(NCCN2CCN(C(=O)Cc3ccc(Cl)cc3)CC2)C1,448.20086,[M+FA]-,20.0,test,CC1(C)CC(=O)C=C(NCCN2CCN(C(=O)Cc3ccc(Cl)cc3)CC2)C1 +546389,CC1(C)CC(=O)C=C(NCCN2CCN(C(=O)Cc3ccc(Cl)cc3)CC2)C1,404.20993,[M+H]+,20.0,test,CC1(C)CC(=O)C=C(NCCN2CCN(C(=O)Cc3ccc(Cl)cc3)CC2)C1 +546390,CC1(C)CC(=O)C=C(NCCN2CCN(C(=O)Cc3ccc(Cl)cc3)CC2)C1,404.20993,[M+H]+,20.0,test,CC1(C)CC(=O)C=C(NCCN2CCN(C(=O)Cc3ccc(Cl)cc3)CC2)C1 +546391,CC1(C)CC(=O)C=C(NCCN2CCN(C(=O)Cc3ccc(Cl)cc3)CC2)C1,404.20993,[M+H]+,60.0,test,CC1(C)CC(=O)C=C(NCCN2CCN(C(=O)Cc3ccc(Cl)cc3)CC2)C1 +546392,CC1(C)CC(=O)C=C(NCCN2CCN(C(=O)Cc3ccc(Cl)cc3)CC2)C1,404.20993,[M+H]+,20.0,test,CC1(C)CC(=O)C=C(NCCN2CCN(C(=O)Cc3ccc(Cl)cc3)CC2)C1 +546393,CC1(C)CC(=O)C=C(NCCN2CCN(C(=O)Cc3ccc(Cl)cc3)CC2)C1,404.20993,[M+H]+,45.0,test,CC1(C)CC(=O)C=C(NCCN2CCN(C(=O)Cc3ccc(Cl)cc3)CC2)C1 +546394,CC(C)n1cnc(S(=O)(=O)N2CCC(C(=O)N3CCN(c4cccc(Cl)c4)CC3)CC2)c1,524.17399,[M+FA]-,15.0,test,CC(C)n1cnc(S(=O)(=O)N2CCC(C(=O)N3CCN(c4cccc(Cl)c4)CC3)CC2)c1 +546395,CC(C)n1cnc(S(=O)(=O)N2CCC(C(=O)N3CCN(c4cccc(Cl)c4)CC3)CC2)c1,524.17399,[M+FA]-,20.0,test,CC(C)n1cnc(S(=O)(=O)N2CCC(C(=O)N3CCN(c4cccc(Cl)c4)CC3)CC2)c1 +546396,CC(C)n1cnc(S(=O)(=O)N2CCC(C(=O)N3CCN(c4cccc(Cl)c4)CC3)CC2)c1,524.17399,[M+FA]-,60.0,test,CC(C)n1cnc(S(=O)(=O)N2CCC(C(=O)N3CCN(c4cccc(Cl)c4)CC3)CC2)c1 +546397,CC(C)n1cnc(S(=O)(=O)N2CCC(C(=O)N3CCN(c4cccc(Cl)c4)CC3)CC2)c1,480.18306,[M+H]+,20.0,test,CC(C)n1cnc(S(=O)(=O)N2CCC(C(=O)N3CCN(c4cccc(Cl)c4)CC3)CC2)c1 +546398,CC(C)n1cnc(S(=O)(=O)N2CCC(C(=O)N3CCN(c4cccc(Cl)c4)CC3)CC2)c1,480.18306,[M+H]+,20.0,test,CC(C)n1cnc(S(=O)(=O)N2CCC(C(=O)N3CCN(c4cccc(Cl)c4)CC3)CC2)c1 +546399,CC(C)n1cnc(S(=O)(=O)N2CCC(C(=O)N3CCN(c4cccc(Cl)c4)CC3)CC2)c1,480.18306,[M+H]+,45.0,test,CC(C)n1cnc(S(=O)(=O)N2CCC(C(=O)N3CCN(c4cccc(Cl)c4)CC3)CC2)c1 +546400,CC(C)n1cnc(S(=O)(=O)N2CCC(C(=O)N3CCN(c4cccc(Cl)c4)CC3)CC2)c1,480.18306,[M+H]+,60.0,test,CC(C)n1cnc(S(=O)(=O)N2CCC(C(=O)N3CCN(c4cccc(Cl)c4)CC3)CC2)c1 +546401,CC(C)n1cnc(S(=O)(=O)N2CCC(C(=O)N3CCN(c4cccc(Cl)c4)CC3)CC2)c1,480.18306,[M+H]+,20.0,test,CC(C)n1cnc(S(=O)(=O)N2CCC(C(=O)N3CCN(c4cccc(Cl)c4)CC3)CC2)c1 +546402,CC(C)n1cnc(S(=O)(=O)N2CCC(C(=O)N3CCN(c4cccc(Cl)c4)CC3)CC2)c1,480.18306,[M+H]+,20.0,test,CC(C)n1cnc(S(=O)(=O)N2CCC(C(=O)N3CCN(c4cccc(Cl)c4)CC3)CC2)c1 +546403,CC(C)n1cnc(S(=O)(=O)N2CCC(C(=O)N3CCN(c4cccc(Cl)c4)CC3)CC2)c1,480.18306,[M+H]+,45.0,test,CC(C)n1cnc(S(=O)(=O)N2CCC(C(=O)N3CCN(c4cccc(Cl)c4)CC3)CC2)c1 +546404,CC(C)n1cnc(S(=O)(=O)N2CCC(C(=O)N3CCN(c4cccc(Cl)c4)CC3)CC2)c1,480.18306,[M+H]+,60.0,test,CC(C)n1cnc(S(=O)(=O)N2CCC(C(=O)N3CCN(c4cccc(Cl)c4)CC3)CC2)c1 +546405,CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C,343.22677,[M+H]+,20.0,test,CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C +546406,CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C,343.22677,[M+H]+,20.0,test,CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C +546407,CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C,343.22677,[M+H]+,60.0,test,CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C +546408,CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C,343.22677,[M+H]+,30.0,test,CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C +546409,CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C,343.22677,[M+H]+,20.0,test,CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C +546410,CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C,343.22677,[M+H]+,20.0,test,CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C +546411,CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C,343.22677,[M+H]+,20.0,test,CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C +546412,CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C,343.22677,[M+H]+,60.0,test,CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C +546413,CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C,343.22677,[M+H]+,30.0,test,CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C +546414,CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C,343.22677,[M+H]+,20.0,test,CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C +546415,CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C,343.22677,[M+H]+,60.0,test,CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C +546416,CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C,343.22677,[M+H]+,30.0,test,CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C +546417,CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C,343.22677,[M+H]+,20.0,test,CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C +546418,C=CC/C=C\C/C=C\CCCCCCCc1c(C(=O)O)c(O)ccc1,341.21222,[M-H]-,20.0,test,C=CC/C=C\C/C=C\CCCCCCCc1cccc(O)c1C(=O)O +546419,C=CC/C=C\C/C=C\CCCCCCCc1c(C(=O)O)c(O)ccc1,341.21222,[M-H]-,20.0,test,C=CC/C=C\C/C=C\CCCCCCCc1cccc(O)c1C(=O)O +546420,C=CC/C=C\C/C=C\CCCCCCCc1c(C(=O)O)c(O)ccc1,341.21222,[M-H]-,60.0,test,C=CC/C=C\C/C=C\CCCCCCCc1cccc(O)c1C(=O)O +546421,C=CC/C=C\C/C=C\CCCCCCCc1c(C(=O)O)c(O)ccc1,341.21222,[M-H]-,20.0,test,C=CC/C=C\C/C=C\CCCCCCCc1cccc(O)c1C(=O)O +546422,C=CC/C=C\C/C=C\CCCCCCCc1c(C(=O)O)c(O)ccc1,341.21222,[M-H]-,45.0,test,C=CC/C=C\C/C=C\CCCCCCCc1cccc(O)c1C(=O)O +546423,C=CC/C=C\C/C=C\CCCCCCCc1c(C(=O)O)c(O)ccc1,341.21222,[M-H]-,60.0,test,C=CC/C=C\C/C=C\CCCCCCCc1cccc(O)c1C(=O)O +546424,C=CC/C=C\C/C=C\CCCCCCCc1c(C(=O)O)c(O)ccc1,341.21222,[M-H]-,20.0,test,C=CC/C=C\C/C=C\CCCCCCCc1cccc(O)c1C(=O)O +546425,C=CC/C=C\C/C=C\CCCCCCCc1c(C(=O)O)c(O)ccc1,341.21222,[M-H]-,45.0,test,C=CC/C=C\C/C=C\CCCCCCCc1cccc(O)c1C(=O)O +546426,CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCCN2CCC[C@@H](C(=O)O)N2C1=O,416.21909,[M-H]-,20.0,test,CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCCN2CCC[C@@H](C(=O)O)N2C1=O +546427,CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCCN2CCC[C@@H](C(=O)O)N2C1=O,416.21909,[M-H]-,20.0,test,CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCCN2CCC[C@@H](C(=O)O)N2C1=O +546428,CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCCN2CCC[C@@H](C(=O)O)N2C1=O,416.21909,[M-H]-,60.0,test,CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCCN2CCC[C@@H](C(=O)O)N2C1=O +546429,CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCCN2CCC[C@@H](C(=O)O)N2C1=O,416.21909,[M-H]-,30.0,test,CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCCN2CCC[C@@H](C(=O)O)N2C1=O +546430,CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCCN2CCC[C@@H](C(=O)O)N2C1=O,416.21909,[M-H]-,20.0,test,CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCCN2CCC[C@@H](C(=O)O)N2C1=O +546431,COc1cc(/C=C/C(=O)N2CCN(CC(=O)N3CCCC3)CC2)cc(OC)c1OC,418.23365,[M+H]+,20.0,test,COc1cc(/C=C/C(=O)N2CCN(CC(=O)N3CCCC3)CC2)cc(OC)c1OC +546432,COc1cc(/C=C/C(=O)N2CCN(CC(=O)N3CCCC3)CC2)cc(OC)c1OC,418.23365,[M+H]+,20.0,test,COc1cc(/C=C/C(=O)N2CCN(CC(=O)N3CCCC3)CC2)cc(OC)c1OC +546433,COc1cc(/C=C/C(=O)N2CCN(CC(=O)N3CCCC3)CC2)cc(OC)c1OC,418.23365,[M+H]+,60.0,test,COc1cc(/C=C/C(=O)N2CCN(CC(=O)N3CCCC3)CC2)cc(OC)c1OC +546434,COc1cc(/C=C/C(=O)N2CCN(CC(=O)N3CCCC3)CC2)cc(OC)c1OC,418.23365,[M+H]+,30.0,test,COc1cc(/C=C/C(=O)N2CCN(CC(=O)N3CCCC3)CC2)cc(OC)c1OC +546435,COc1cc(/C=C/C(=O)N2CCN(CC(=O)N3CCCC3)CC2)cc(OC)c1OC,418.23365,[M+H]+,20.0,test,COc1cc(/C=C/C(=O)N2CCN(CC(=O)N3CCCC3)CC2)cc(OC)c1OC +546436,COc1cc(/C=C/C(=O)N2CCN(CC(=O)N3CCCC3)CC2)cc(OC)c1OC,418.23365,[M+H]+,60.0,test,COc1cc(/C=C/C(=O)N2CCN(CC(=O)N3CCCC3)CC2)cc(OC)c1OC +546437,COc1cc(/C=C/C(=O)N2CCN(CC(=O)N3CCCC3)CC2)cc(OC)c1OC,418.23365,[M+H]+,30.0,test,COc1cc(/C=C/C(=O)N2CCN(CC(=O)N3CCCC3)CC2)cc(OC)c1OC +546438,COc1cc(/C=C/C(=O)N2CCN(CC(=O)N3CCCC3)CC2)cc(OC)c1OC,418.23365,[M+H]+,20.0,test,COc1cc(/C=C/C(=O)N2CCN(CC(=O)N3CCCC3)CC2)cc(OC)c1OC +546439,CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCCN2CCC[C@@H](C(=O)O)N2C1=O,418.23365,[M+H]+,20.0,test,CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCCN2CCC[C@@H](C(=O)O)N2C1=O +546440,CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCCN2CCC[C@@H](C(=O)O)N2C1=O,418.23365,[M+H]+,20.0,test,CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCCN2CCC[C@@H](C(=O)O)N2C1=O +546441,CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCCN2CCC[C@@H](C(=O)O)N2C1=O,418.23365,[M+H]+,60.0,test,CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCCN2CCC[C@@H](C(=O)O)N2C1=O +546442,CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCCN2CCC[C@@H](C(=O)O)N2C1=O,418.23365,[M+H]+,15.0,test,CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCCN2CCC[C@@H](C(=O)O)N2C1=O +546443,CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCCN2CCC[C@@H](C(=O)O)N2C1=O,418.23365,[M+H]+,20.0,test,CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCCN2CCC[C@@H](C(=O)O)N2C1=O +546444,CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCCN2CCC[C@@H](C(=O)O)N2C1=O,416.21909,[M-H]-,20.0,test,CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCCN2CCC[C@@H](C(=O)O)N2C1=O +546445,CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCCN2CCC[C@@H](C(=O)O)N2C1=O,416.21909,[M-H]-,20.0,test,CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCCN2CCC[C@@H](C(=O)O)N2C1=O +546446,CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCCN2CCC[C@@H](C(=O)O)N2C1=O,416.21909,[M-H]-,60.0,test,CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCCN2CCC[C@@H](C(=O)O)N2C1=O +546447,CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCCN2CCC[C@@H](C(=O)O)N2C1=O,416.21909,[M-H]-,30.0,test,CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCCN2CCC[C@@H](C(=O)O)N2C1=O +546448,CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCCN2CCC[C@@H](C(=O)O)N2C1=O,416.21909,[M-H]-,20.0,test,CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCCN2CCC[C@@H](C(=O)O)N2C1=O +546449,CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCCN2CCC[C@@H](C(=O)O)N2C1=O,416.21909,[M-H]-,60.0,test,CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCCN2CCC[C@@H](C(=O)O)N2C1=O +546450,CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCCN2CCC[C@@H](C(=O)O)N2C1=O,416.21909,[M-H]-,30.0,test,CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCCN2CCC[C@@H](C(=O)O)N2C1=O +546451,CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCCN2CCC[C@@H](C(=O)O)N2C1=O,416.21909,[M-H]-,20.0,test,CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCCN2CCC[C@@H](C(=O)O)N2C1=O +546452,COc1cc(/C=C/C(=O)N2CCN(CC(=O)N3CCCC3)CC2)cc(OC)c1OC,418.23365,[M+H]+,20.0,test,COc1cc(/C=C/C(=O)N2CCN(CC(=O)N3CCCC3)CC2)cc(OC)c1OC +546453,COc1cc(/C=C/C(=O)N2CCN(CC(=O)N3CCCC3)CC2)cc(OC)c1OC,418.23365,[M+H]+,20.0,test,COc1cc(/C=C/C(=O)N2CCN(CC(=O)N3CCCC3)CC2)cc(OC)c1OC +546454,COc1cc(/C=C/C(=O)N2CCN(CC(=O)N3CCCC3)CC2)cc(OC)c1OC,418.23365,[M+H]+,60.0,test,COc1cc(/C=C/C(=O)N2CCN(CC(=O)N3CCCC3)CC2)cc(OC)c1OC +546455,COc1cc(/C=C/C(=O)N2CCN(CC(=O)N3CCCC3)CC2)cc(OC)c1OC,418.23365,[M+H]+,30.0,test,COc1cc(/C=C/C(=O)N2CCN(CC(=O)N3CCCC3)CC2)cc(OC)c1OC +546456,COc1cc(/C=C/C(=O)N2CCN(CC(=O)N3CCCC3)CC2)cc(OC)c1OC,418.23365,[M+H]+,20.0,test,COc1cc(/C=C/C(=O)N2CCN(CC(=O)N3CCCC3)CC2)cc(OC)c1OC +546457,COc1cc(/C=C/C(=O)N2CCN(CC(=O)N3CCCC3)CC2)cc(OC)c1OC,418.23365,[M+H]+,60.0,test,COc1cc(/C=C/C(=O)N2CCN(CC(=O)N3CCCC3)CC2)cc(OC)c1OC +546458,COc1cc(/C=C/C(=O)N2CCN(CC(=O)N3CCCC3)CC2)cc(OC)c1OC,418.23365,[M+H]+,30.0,test,COc1cc(/C=C/C(=O)N2CCN(CC(=O)N3CCCC3)CC2)cc(OC)c1OC +546459,COc1cc(/C=C/C(=O)N2CCN(CC(=O)N3CCCC3)CC2)cc(OC)c1OC,418.23365,[M+H]+,20.0,test,COc1cc(/C=C/C(=O)N2CCN(CC(=O)N3CCCC3)CC2)cc(OC)c1OC +546460,CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCCN2CCC[C@@H](C(=O)O)N2C1=O,418.23365,[M+H]+,20.0,test,CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCCN2CCC[C@@H](C(=O)O)N2C1=O +546461,CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCCN2CCC[C@@H](C(=O)O)N2C1=O,418.23365,[M+H]+,20.0,test,CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCCN2CCC[C@@H](C(=O)O)N2C1=O +546462,CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCCN2CCC[C@@H](C(=O)O)N2C1=O,418.23365,[M+H]+,60.0,test,CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCCN2CCC[C@@H](C(=O)O)N2C1=O +546463,CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCCN2CCC[C@@H](C(=O)O)N2C1=O,418.23365,[M+H]+,30.0,test,CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCCN2CCC[C@@H](C(=O)O)N2C1=O +546464,CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCCN2CCC[C@@H](C(=O)O)N2C1=O,418.23365,[M+H]+,20.0,test,CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCCN2CCC[C@@H](C(=O)O)N2C1=O +546465,CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCCN2CCC[C@@H](C(=O)O)N2C1=O,418.23365,[M+H]+,60.0,test,CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCCN2CCC[C@@H](C(=O)O)N2C1=O +546466,CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCCN2CCC[C@@H](C(=O)O)N2C1=O,418.23365,[M+H]+,30.0,test,CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCCN2CCC[C@@H](C(=O)O)N2C1=O +546467,CCn1c(=O)[nH]c2c(ccc(C(=O)N(C)C3CCN(C4CCN(C)CC4)C3)c2)c1=O,412.23541,[M-H]-,20.0,test,CCn1c(=O)[nH]c2cc(C(=O)N(C)C3CCN(C4CCN(C)CC4)C3)ccc2c1=O +546468,CCn1c(=O)[nH]c2c(ccc(C(=O)N(C)C3CCN(C4CCN(C)CC4)C3)c2)c1=O,412.23541,[M-H]-,20.0,test,CCn1c(=O)[nH]c2cc(C(=O)N(C)C3CCN(C4CCN(C)CC4)C3)ccc2c1=O +546469,CCn1c(=O)[nH]c2c(ccc(C(=O)N(C)C3CCN(C4CCN(C)CC4)C3)c2)c1=O,412.23541,[M-H]-,60.0,test,CCn1c(=O)[nH]c2cc(C(=O)N(C)C3CCN(C4CCN(C)CC4)C3)ccc2c1=O +546470,CCn1c(=O)[nH]c2c(ccc(C(=O)N(C)C3CCN(C4CCN(C)CC4)C3)c2)c1=O,412.23541,[M-H]-,20.0,test,CCn1c(=O)[nH]c2cc(C(=O)N(C)C3CCN(C4CCN(C)CC4)C3)ccc2c1=O +546471,CCn1c(=O)[nH]c2c(ccc(C(=O)N(C)C3CCN(C4CCN(C)CC4)C3)c2)c1=O,412.23541,[M-H]-,60.0,test,CCn1c(=O)[nH]c2cc(C(=O)N(C)C3CCN(C4CCN(C)CC4)C3)ccc2c1=O +546472,CCn1c(=O)[nH]c2c(ccc(C(=O)N(C)C3CCN(C4CCN(C)CC4)C3)c2)c1=O,412.23541,[M-H]-,20.0,test,CCn1c(=O)[nH]c2cc(C(=O)N(C)C3CCN(C4CCN(C)CC4)C3)ccc2c1=O +546473,CCn1c(=O)[nH]c2c(ccc(C(=O)N(C)C3CCN(C4CCN(C)CC4)C3)c2)c1=O,414.24997,[M+H]+,20.0,test,CCn1c(=O)[nH]c2cc(C(=O)N(C)C3CCN(C4CCN(C)CC4)C3)ccc2c1=O +546474,CCn1c(=O)[nH]c2c(ccc(C(=O)N(C)C3CCN(C4CCN(C)CC4)C3)c2)c1=O,414.24997,[M+H]+,20.0,test,CCn1c(=O)[nH]c2cc(C(=O)N(C)C3CCN(C4CCN(C)CC4)C3)ccc2c1=O +546475,CCn1c(=O)[nH]c2c(ccc(C(=O)N(C)C3CCN(C4CCN(C)CC4)C3)c2)c1=O,414.24997,[M+H]+,60.0,test,CCn1c(=O)[nH]c2cc(C(=O)N(C)C3CCN(C4CCN(C)CC4)C3)ccc2c1=O +546476,CCn1c(=O)[nH]c2c(ccc(C(=O)N(C)C3CCN(C4CCN(C)CC4)C3)c2)c1=O,414.24997,[M+H]+,15.0,test,CCn1c(=O)[nH]c2cc(C(=O)N(C)C3CCN(C4CCN(C)CC4)C3)ccc2c1=O +546477,CCn1c(=O)[nH]c2c(ccc(C(=O)N(C)C3CCN(C4CCN(C)CC4)C3)c2)c1=O,414.24997,[M+H]+,20.0,test,CCn1c(=O)[nH]c2cc(C(=O)N(C)C3CCN(C4CCN(C)CC4)C3)ccc2c1=O +546478,CCn1c(=O)[nH]c2c(ccc(C(=O)N(C)C3CCN(C4CCN(C)CC4)C3)c2)c1=O,414.24997,[M+H]+,45.0,test,CCn1c(=O)[nH]c2cc(C(=O)N(C)C3CCN(C4CCN(C)CC4)C3)ccc2c1=O +546479,CCn1c(=O)[nH]c2c(ccc(C(=O)N(C)C3CCN(C4CCN(C)CC4)C3)c2)c1=O,414.24997,[M+H]+,60.0,test,CCn1c(=O)[nH]c2cc(C(=O)N(C)C3CCN(C4CCN(C)CC4)C3)ccc2c1=O +546480,CCn1c(=O)[nH]c2c(ccc(C(=O)N(C)C3CCN(C4CCN(C)CC4)C3)c2)c1=O,414.24997,[M+H]+,20.0,test,CCn1c(=O)[nH]c2cc(C(=O)N(C)C3CCN(C4CCN(C)CC4)C3)ccc2c1=O +546481,CC1CCN(C2CCC(NC(=O)CC3COc4ccccc4O3)CC2)CC1,373.24857,[M+H]+,20.0,test,CC1CCN(C2CCC(NC(=O)CC3COc4ccccc4O3)CC2)CC1 +546482,CC1CCN(C2CCC(NC(=O)CC3COc4ccccc4O3)CC2)CC1,373.24857,[M+H]+,20.0,test,CC1CCN(C2CCC(NC(=O)CC3COc4ccccc4O3)CC2)CC1 +546483,CC1CCN(C2CCC(NC(=O)CC3COc4ccccc4O3)CC2)CC1,373.24857,[M+H]+,60.0,test,CC1CCN(C2CCC(NC(=O)CC3COc4ccccc4O3)CC2)CC1 +546484,CC1CCN(C2CCC(NC(=O)CC3COc4ccccc4O3)CC2)CC1,373.24857,[M+H]+,20.0,test,CC1CCN(C2CCC(NC(=O)CC3COc4ccccc4O3)CC2)CC1 +546485,CC1CCN(C2CCC(NC(=O)CC3COc4ccccc4O3)CC2)CC1,373.24857,[M+H]+,45.0,test,CC1CCN(C2CCC(NC(=O)CC3COc4ccccc4O3)CC2)CC1 +546486,CC1CCN(C2CCC(NC(=O)CC3COc4ccccc4O3)CC2)CC1,373.24857,[M+H]+,60.0,test,CC1CCN(C2CCC(NC(=O)CC3COc4ccccc4O3)CC2)CC1 +546487,CC1CCN(C2CCC(NC(=O)CC3COc4ccccc4O3)CC2)CC1,373.24857,[M+H]+,20.0,test,CC1CCN(C2CCC(NC(=O)CC3COc4ccccc4O3)CC2)CC1 +546488,CC1CCN(C2CCC(NC(=O)CC3COc4ccccc4O3)CC2)CC1,373.24857,[M+H]+,45.0,test,CC1CCN(C2CCC(NC(=O)CC3COc4ccccc4O3)CC2)CC1 +546489,OC(CNCc1cc2ccccc2nc1N1CCCCC1)CN1CCCC1,369.26489,[M+H]+,20.0,test,OC(CNCc1cc2ccccc2nc1N1CCCCC1)CN1CCCC1 +546490,OC(CNCc1cc2ccccc2nc1N1CCCCC1)CN1CCCC1,369.26489,[M+H]+,20.0,test,OC(CNCc1cc2ccccc2nc1N1CCCCC1)CN1CCCC1 +546491,OC(CNCc1cc2ccccc2nc1N1CCCCC1)CN1CCCC1,369.26489,[M+H]+,60.0,test,OC(CNCc1cc2ccccc2nc1N1CCCCC1)CN1CCCC1 +546492,OC(CNCc1cc2ccccc2nc1N1CCCCC1)CN1CCCC1,369.26489,[M+H]+,30.0,test,OC(CNCc1cc2ccccc2nc1N1CCCCC1)CN1CCCC1 +546493,OC(CNCc1cc2ccccc2nc1N1CCCCC1)CN1CCCC1,369.26489,[M+H]+,20.0,test,OC(CNCc1cc2ccccc2nc1N1CCCCC1)CN1CCCC1 +546494,OC(CNCc1cc2ccccc2nc1N1CCCCC1)CN1CCCC1,369.26489,[M+H]+,60.0,test,OC(CNCc1cc2ccccc2nc1N1CCCCC1)CN1CCCC1 +546495,OC(CNCc1cc2ccccc2nc1N1CCCCC1)CN1CCCC1,369.26489,[M+H]+,30.0,test,OC(CNCc1cc2ccccc2nc1N1CCCCC1)CN1CCCC1 +546496,OC(CNCc1cc2ccccc2nc1N1CCCCC1)CN1CCCC1,369.26489,[M+H]+,20.0,test,OC(CNCc1cc2ccccc2nc1N1CCCCC1)CN1CCCC1 +546497,Cc1ncc(COP(=O)(O)O)c(CN(CCN(CC(=O)O)Cc2c(O)c(C)ncc2COP(=O)(O)O)CC(=O)O)c1O,637.13175,[M-H]-,20.0,test,Cc1ncc(COP(=O)(O)O)c(CN(CCN(CC(=O)O)Cc2c(COP(=O)(O)O)cnc(C)c2O)CC(=O)O)c1O +546498,Cc1ncc(COP(=O)(O)O)c(CN(CCN(CC(=O)O)Cc2c(O)c(C)ncc2COP(=O)(O)O)CC(=O)O)c1O,637.13175,[M-H]-,20.0,test,Cc1ncc(COP(=O)(O)O)c(CN(CCN(CC(=O)O)Cc2c(COP(=O)(O)O)cnc(C)c2O)CC(=O)O)c1O +546499,Cc1ncc(COP(=O)(O)O)c(CN(CCN(CC(=O)O)Cc2c(O)c(C)ncc2COP(=O)(O)O)CC(=O)O)c1O,637.13175,[M-H]-,60.0,test,Cc1ncc(COP(=O)(O)O)c(CN(CCN(CC(=O)O)Cc2c(COP(=O)(O)O)cnc(C)c2O)CC(=O)O)c1O +546500,Cc1ncc(COP(=O)(O)O)c(CN(CCN(CC(=O)O)Cc2c(O)c(C)ncc2COP(=O)(O)O)CC(=O)O)c1O,637.13175,[M-H]-,30.0,test,Cc1ncc(COP(=O)(O)O)c(CN(CCN(CC(=O)O)Cc2c(COP(=O)(O)O)cnc(C)c2O)CC(=O)O)c1O +546501,Cc1ncc(COP(=O)(O)O)c(CN(CCN(CC(=O)O)Cc2c(O)c(C)ncc2COP(=O)(O)O)CC(=O)O)c1O,637.13175,[M-H]-,20.0,test,Cc1ncc(COP(=O)(O)O)c(CN(CCN(CC(=O)O)Cc2c(COP(=O)(O)O)cnc(C)c2O)CC(=O)O)c1O +546502,Cc1ncc(COP(=O)(O)O)c(CN(CCN(CC(=O)O)Cc2c(O)c(C)ncc2COP(=O)(O)O)CC(=O)O)c1O,637.13175,[M-H]-,60.0,test,Cc1ncc(COP(=O)(O)O)c(CN(CCN(CC(=O)O)Cc2c(COP(=O)(O)O)cnc(C)c2O)CC(=O)O)c1O +546503,Cc1ncc(COP(=O)(O)O)c(CN(CCN(CC(=O)O)Cc2c(O)c(C)ncc2COP(=O)(O)O)CC(=O)O)c1O,637.13175,[M-H]-,30.0,test,Cc1ncc(COP(=O)(O)O)c(CN(CCN(CC(=O)O)Cc2c(COP(=O)(O)O)cnc(C)c2O)CC(=O)O)c1O +546504,Cc1ncc(COP(=O)(O)O)c(CN(CCN(CC(=O)O)Cc2c(O)c(C)ncc2COP(=O)(O)O)CC(=O)O)c1O,637.13175,[M-H]-,20.0,test,Cc1ncc(COP(=O)(O)O)c(CN(CCN(CC(=O)O)Cc2c(COP(=O)(O)O)cnc(C)c2O)CC(=O)O)c1O +546505,Cc1ncc(COP(=O)(O)O)c(CN(CCN(CC(=O)O)Cc2c(O)c(C)ncc2COP(=O)(O)O)CC(=O)O)c1O,639.1463,[M+H]+,30.0,test,Cc1ncc(COP(=O)(O)O)c(CN(CCN(CC(=O)O)Cc2c(COP(=O)(O)O)cnc(C)c2O)CC(=O)O)c1O +546506,Cc1ncc(COP(=O)(O)O)c(CN(CCN(CC(=O)O)Cc2c(O)c(C)ncc2COP(=O)(O)O)CC(=O)O)c1O,639.1463,[M+H]+,30.0,test,Cc1ncc(COP(=O)(O)O)c(CN(CCN(CC(=O)O)Cc2c(COP(=O)(O)O)cnc(C)c2O)CC(=O)O)c1O +546507,Cc1ncc(COP(=O)(O)O)c(CN(CCN(CC(=O)O)Cc2c(O)c(C)ncc2COP(=O)(O)O)CC(=O)O)c1O,639.1463,[M+H]+,20.0,test,Cc1ncc(COP(=O)(O)O)c(CN(CCN(CC(=O)O)Cc2c(COP(=O)(O)O)cnc(C)c2O)CC(=O)O)c1O +546508,Cc1ncc(COP(=O)(O)O)c(CN(CCN(CC(=O)O)Cc2c(O)c(C)ncc2COP(=O)(O)O)CC(=O)O)c1O,639.1463,[M+H]+,60.0,test,Cc1ncc(COP(=O)(O)O)c(CN(CCN(CC(=O)O)Cc2c(COP(=O)(O)O)cnc(C)c2O)CC(=O)O)c1O +546509,Cc1ncc(COP(=O)(O)O)c(CN(CCN(CC(=O)O)Cc2c(O)c(C)ncc2COP(=O)(O)O)CC(=O)O)c1O,639.1463,[M+H]+,30.0,test,Cc1ncc(COP(=O)(O)O)c(CN(CCN(CC(=O)O)Cc2c(COP(=O)(O)O)cnc(C)c2O)CC(=O)O)c1O +546510,Cc1ncc(COP(=O)(O)O)c(CN(CCN(CC(=O)O)Cc2c(O)c(C)ncc2COP(=O)(O)O)CC(=O)O)c1O,637.13175,[M-H]-,20.0,test,Cc1ncc(COP(=O)(O)O)c(CN(CCN(CC(=O)O)Cc2c(COP(=O)(O)O)cnc(C)c2O)CC(=O)O)c1O +546511,Cc1ncc(COP(=O)(O)O)c(CN(CCN(CC(=O)O)Cc2c(O)c(C)ncc2COP(=O)(O)O)CC(=O)O)c1O,637.13175,[M-H]-,20.0,test,Cc1ncc(COP(=O)(O)O)c(CN(CCN(CC(=O)O)Cc2c(COP(=O)(O)O)cnc(C)c2O)CC(=O)O)c1O +546512,Cc1ncc(COP(=O)(O)O)c(CN(CCN(CC(=O)O)Cc2c(O)c(C)ncc2COP(=O)(O)O)CC(=O)O)c1O,637.13175,[M-H]-,60.0,test,Cc1ncc(COP(=O)(O)O)c(CN(CCN(CC(=O)O)Cc2c(COP(=O)(O)O)cnc(C)c2O)CC(=O)O)c1O +546513,Cc1ncc(COP(=O)(O)O)c(CN(CCN(CC(=O)O)Cc2c(O)c(C)ncc2COP(=O)(O)O)CC(=O)O)c1O,637.13175,[M-H]-,30.0,test,Cc1ncc(COP(=O)(O)O)c(CN(CCN(CC(=O)O)Cc2c(COP(=O)(O)O)cnc(C)c2O)CC(=O)O)c1O +546514,Cc1ncc(COP(=O)(O)O)c(CN(CCN(CC(=O)O)Cc2c(O)c(C)ncc2COP(=O)(O)O)CC(=O)O)c1O,637.13175,[M-H]-,20.0,test,Cc1ncc(COP(=O)(O)O)c(CN(CCN(CC(=O)O)Cc2c(COP(=O)(O)O)cnc(C)c2O)CC(=O)O)c1O +546515,CC(C)c1c2nc(NCCCCCCN)cc(NCc3ccccc3)n2nc1,381.27612,[M+H]+,45.0,test,CC(C)c1cnn2c(NCc3ccccc3)cc(NCCCCCCN)nc12 +546516,CC(C)c1c2nc(NCCCCCCN)cc(NCc3ccccc3)n2nc1,381.27612,[M+H]+,45.0,test,CC(C)c1cnn2c(NCc3ccccc3)cc(NCCCCCCN)nc12 +546517,CC(C)c1c2nc(NCCCCCCN)cc(NCc3ccccc3)n2nc1,381.27612,[M+H]+,20.0,test,CC(C)c1cnn2c(NCc3ccccc3)cc(NCCCCCCN)nc12 +546518,CC(C)c1c2nc(NCCCCCCN)cc(NCc3ccccc3)n2nc1,381.27612,[M+H]+,60.0,test,CC(C)c1cnn2c(NCc3ccccc3)cc(NCCCCCCN)nc12 +546519,CC(C)c1c2nc(NCCCCCCN)cc(NCc3ccccc3)n2nc1,381.27612,[M+H]+,45.0,test,CC(C)c1cnn2c(NCc3ccccc3)cc(NCCCCCCN)nc12 +546520,CCCN(CCC)c1cc(C)nc2c(-c3cnc(N(C)C)cc3C)c(C)nn12,381.27612,[M+H]+,20.0,test,CCCN(CCC)c1cc(C)nc2c(-c3cnc(N(C)C)cc3C)c(C)nn12 +546521,CCCN(CCC)c1cc(C)nc2c(-c3cnc(N(C)C)cc3C)c(C)nn12,381.27612,[M+H]+,20.0,test,CCCN(CCC)c1cc(C)nc2c(-c3cnc(N(C)C)cc3C)c(C)nn12 +546522,CCCN(CCC)c1cc(C)nc2c(-c3cnc(N(C)C)cc3C)c(C)nn12,381.27612,[M+H]+,60.0,test,CCCN(CCC)c1cc(C)nc2c(-c3cnc(N(C)C)cc3C)c(C)nn12 +546523,CCCN(CCC)c1cc(C)nc2c(-c3cnc(N(C)C)cc3C)c(C)nn12,381.27612,[M+H]+,20.0,test,CCCN(CCC)c1cc(C)nc2c(-c3cnc(N(C)C)cc3C)c(C)nn12 +546524,CCCN(CCC)c1cc(C)nc2c(-c3cnc(N(C)C)cc3C)c(C)nn12,381.27612,[M+H]+,60.0,test,CCCN(CCC)c1cc(C)nc2c(-c3cnc(N(C)C)cc3C)c(C)nn12 +546525,CCCN(CCC)c1cc(C)nc2c(-c3cnc(N(C)C)cc3C)c(C)nn12,381.27612,[M+H]+,20.0,test,CCCN(CCC)c1cc(C)nc2c(-c3cnc(N(C)C)cc3C)c(C)nn12 +546526,CCCSc1c(C(=O)NC2CCCCC2)ccc(N2CCC[C@@H](CC(=O)O)C2)n1,418.21699,[M-H]-,20.0,test,CCCSc1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)NC1CCCCC1 +546527,CCCSc1c(C(=O)NC2CCCCC2)ccc(N2CCC[C@@H](CC(=O)O)C2)n1,418.21699,[M-H]-,20.0,test,CCCSc1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)NC1CCCCC1 +546528,CCCSc1c(C(=O)NC2CCCCC2)ccc(N2CCC[C@@H](CC(=O)O)C2)n1,418.21699,[M-H]-,60.0,test,CCCSc1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)NC1CCCCC1 +546529,CCCSc1c(C(=O)NC2CCCCC2)ccc(N2CCC[C@@H](CC(=O)O)C2)n1,418.21699,[M-H]-,20.0,test,CCCSc1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)NC1CCCCC1 +546530,CCCSc1c(C(=O)NC2CCCCC2)ccc(N2CCC[C@@H](CC(=O)O)C2)n1,418.21699,[M-H]-,45.0,test,CCCSc1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)NC1CCCCC1 +546531,CCCSc1c(C(=O)NC2CCCCC2)ccc(N2CCC[C@@H](CC(=O)O)C2)n1,418.21699,[M-H]-,60.0,test,CCCSc1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)NC1CCCCC1 +546532,CCCSc1c(C(=O)NC2CCCCC2)ccc(N2CCC[C@@H](CC(=O)O)C2)n1,418.21699,[M-H]-,20.0,test,CCCSc1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)NC1CCCCC1 +546533,CCCSc1c(C(=O)NC2CCCCC2)ccc(N2CCC[C@@H](CC(=O)O)C2)n1,418.21699,[M-H]-,45.0,test,CCCSc1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)NC1CCCCC1 +546534,CCCSc1c(C(=O)NC2CCCCC2)ccc(N2CCC[C@@H](CC(=O)O)C2)n1,454.19366,[M+Cl]-,20.0,test,CCCSc1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)NC1CCCCC1 +546535,CCCSc1c(C(=O)NC2CCCCC2)ccc(N2CCC[C@@H](CC(=O)O)C2)n1,454.19366,[M+Cl]-,20.0,test,CCCSc1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)NC1CCCCC1 +546536,CCCSc1c(C(=O)NC2CCCCC2)ccc(N2CCC[C@@H](CC(=O)O)C2)n1,420.23154,[M+H]+,20.0,test,CCCSc1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)NC1CCCCC1 +546537,CCCSc1c(C(=O)NC2CCCCC2)ccc(N2CCC[C@@H](CC(=O)O)C2)n1,420.23154,[M+H]+,20.0,test,CCCSc1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)NC1CCCCC1 +546538,CCCSc1c(C(=O)NC2CCCCC2)ccc(N2CCC[C@@H](CC(=O)O)C2)n1,420.23154,[M+H]+,60.0,test,CCCSc1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)NC1CCCCC1 +546539,CCCSc1c(C(=O)NC2CCCCC2)ccc(N2CCC[C@@H](CC(=O)O)C2)n1,420.23154,[M+H]+,15.0,test,CCCSc1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)NC1CCCCC1 +546540,CCCSc1c(C(=O)NC2CCCCC2)ccc(N2CCC[C@@H](CC(=O)O)C2)n1,420.23154,[M+H]+,20.0,test,CCCSc1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)NC1CCCCC1 +546541,CCCc1ccc(S(=O)(=O)N2CCCN(C3CCN(CC4CC4)C3=O)CC2)cc1,420.23154,[M+H]+,20.0,test,CCCc1ccc(S(=O)(=O)N2CCCN(C3CCN(CC4CC4)C3=O)CC2)cc1 +546542,CCCc1ccc(S(=O)(=O)N2CCCN(C3CCN(CC4CC4)C3=O)CC2)cc1,420.23154,[M+H]+,20.0,test,CCCc1ccc(S(=O)(=O)N2CCCN(C3CCN(CC4CC4)C3=O)CC2)cc1 +546543,CCCc1ccc(S(=O)(=O)N2CCCN(C3CCN(CC4CC4)C3=O)CC2)cc1,420.23154,[M+H]+,45.0,test,CCCc1ccc(S(=O)(=O)N2CCCN(C3CCN(CC4CC4)C3=O)CC2)cc1 +546544,CCCc1ccc(S(=O)(=O)N2CCCN(C3CCN(CC4CC4)C3=O)CC2)cc1,420.23154,[M+H]+,60.0,test,CCCc1ccc(S(=O)(=O)N2CCCN(C3CCN(CC4CC4)C3=O)CC2)cc1 +546545,CCCc1ccc(S(=O)(=O)N2CCCN(C3CCN(CC4CC4)C3=O)CC2)cc1,420.23154,[M+H]+,20.0,test,CCCc1ccc(S(=O)(=O)N2CCCN(C3CCN(CC4CC4)C3=O)CC2)cc1 +546546,CCCc1ccc(S(=O)(=O)N2CCCN(C3CCN(CC4CC4)C3=O)CC2)cc1,420.23154,[M+H]+,20.0,test,CCCc1ccc(S(=O)(=O)N2CCCN(C3CCN(CC4CC4)C3=O)CC2)cc1 +546547,CCCc1ccc(S(=O)(=O)N2CCCN(C3CCN(CC4CC4)C3=O)CC2)cc1,420.23154,[M+H]+,45.0,test,CCCc1ccc(S(=O)(=O)N2CCCN(C3CCN(CC4CC4)C3=O)CC2)cc1 +546548,CCCc1ccc(S(=O)(=O)N2CCCN(C3CCN(CC4CC4)C3=O)CC2)cc1,420.23154,[M+H]+,60.0,test,CCCc1ccc(S(=O)(=O)N2CCCN(C3CCN(CC4CC4)C3=O)CC2)cc1 +546549,CC(C)c1c(CN2CCN(c3nc(C(C)(C)C)nc4c3CCC4)CC2)nco1,384.27579,[M+H]+,20.0,test,CC(C)c1ocnc1CN1CCN(c2nc(C(C)(C)C)nc3c2CCC3)CC1 +546550,CC(C)c1c(CN2CCN(c3nc(C(C)(C)C)nc4c3CCC4)CC2)nco1,384.27579,[M+H]+,20.0,test,CC(C)c1ocnc1CN1CCN(c2nc(C(C)(C)C)nc3c2CCC3)CC1 +546551,CC(C)c1c(CN2CCN(c3nc(C(C)(C)C)nc4c3CCC4)CC2)nco1,384.27579,[M+H]+,60.0,test,CC(C)c1ocnc1CN1CCN(c2nc(C(C)(C)C)nc3c2CCC3)CC1 +546552,CC(C)c1c(CN2CCN(c3nc(C(C)(C)C)nc4c3CCC4)CC2)nco1,384.27579,[M+H]+,20.0,test,CC(C)c1ocnc1CN1CCN(c2nc(C(C)(C)C)nc3c2CCC3)CC1 +546553,CC(C)c1c(CN2CCN(c3nc(C(C)(C)C)nc4c3CCC4)CC2)nco1,384.27579,[M+H]+,45.0,test,CC(C)c1ocnc1CN1CCN(c2nc(C(C)(C)C)nc3c2CCC3)CC1 +546554,CC(C)c1c(CN2CCN(c3nc(C(C)(C)C)nc4c3CCC4)CC2)nco1,384.27579,[M+H]+,60.0,test,CC(C)c1ocnc1CN1CCN(c2nc(C(C)(C)C)nc3c2CCC3)CC1 +546555,CC(C)c1c(CN2CCN(c3nc(C(C)(C)C)nc4c3CCC4)CC2)nco1,384.27579,[M+H]+,20.0,test,CC(C)c1ocnc1CN1CCN(c2nc(C(C)(C)C)nc3c2CCC3)CC1 +546556,CC(C)c1c(CN2CCN(c3nc(C(C)(C)C)nc4c3CCC4)CC2)nco1,384.27579,[M+H]+,45.0,test,CC(C)c1ocnc1CN1CCN(c2nc(C(C)(C)C)nc3c2CCC3)CC1 +546557,COC(=O)CCCNC(=O)C(CC(C)C)NC(=O)c1ccc(C(C)(C)C)cc1,389.24458,[M-H]-,20.0,test,COC(=O)CCCNC(=O)C(CC(C)C)NC(=O)c1ccc(C(C)(C)C)cc1 +546558,COC(=O)CCCNC(=O)C(CC(C)C)NC(=O)c1ccc(C(C)(C)C)cc1,389.24458,[M-H]-,20.0,test,COC(=O)CCCNC(=O)C(CC(C)C)NC(=O)c1ccc(C(C)(C)C)cc1 +546559,COC(=O)CCCNC(=O)C(CC(C)C)NC(=O)c1ccc(C(C)(C)C)cc1,389.24458,[M-H]-,60.0,test,COC(=O)CCCNC(=O)C(CC(C)C)NC(=O)c1ccc(C(C)(C)C)cc1 +546560,COC(=O)CCCNC(=O)C(CC(C)C)NC(=O)c1ccc(C(C)(C)C)cc1,435.25006,[M+FA]-,20.0,test,COC(=O)CCCNC(=O)C(CC(C)C)NC(=O)c1ccc(C(C)(C)C)cc1 +546561,COC(=O)CCCNC(=O)C(CC(C)C)NC(=O)c1ccc(C(C)(C)C)cc1,435.25006,[M+FA]-,20.0,test,COC(=O)CCCNC(=O)C(CC(C)C)NC(=O)c1ccc(C(C)(C)C)cc1 +546562,COC(=O)CCCNC(=O)C(CC(C)C)NC(=O)c1ccc(C(C)(C)C)cc1,435.25006,[M+FA]-,60.0,test,COC(=O)CCCNC(=O)C(CC(C)C)NC(=O)c1ccc(C(C)(C)C)cc1 +546563,COC(=O)CCCNC(=O)C(CC(C)C)NC(=O)c1ccc(C(C)(C)C)cc1,435.25006,[M+FA]-,15.0,test,COC(=O)CCCNC(=O)C(CC(C)C)NC(=O)c1ccc(C(C)(C)C)cc1 +546564,COC(=O)CCCNC(=O)C(CC(C)C)NC(=O)c1ccc(C(C)(C)C)cc1,435.25006,[M+FA]-,20.0,test,COC(=O)CCCNC(=O)C(CC(C)C)NC(=O)c1ccc(C(C)(C)C)cc1 +546565,COC(=O)C(CC(C)C)NC(=O)CCCNC(=O)c1ccc(C(C)(C)C)cc1,389.24458,[M-H]-,20.0,test,COC(=O)C(CC(C)C)NC(=O)CCCNC(=O)c1ccc(C(C)(C)C)cc1 +546566,COC(=O)C(CC(C)C)NC(=O)CCCNC(=O)c1ccc(C(C)(C)C)cc1,389.24458,[M-H]-,20.0,test,COC(=O)C(CC(C)C)NC(=O)CCCNC(=O)c1ccc(C(C)(C)C)cc1 +546567,COC(=O)C(CC(C)C)NC(=O)CCCNC(=O)c1ccc(C(C)(C)C)cc1,389.24458,[M-H]-,20.0,test,COC(=O)C(CC(C)C)NC(=O)CCCNC(=O)c1ccc(C(C)(C)C)cc1 +546568,COC(=O)C(CC(C)C)NC(=O)CCCNC(=O)c1ccc(C(C)(C)C)cc1,435.25006,[M+FA]-,20.0,test,COC(=O)C(CC(C)C)NC(=O)CCCNC(=O)c1ccc(C(C)(C)C)cc1 +546569,COC(=O)C(CC(C)C)NC(=O)CCCNC(=O)c1ccc(C(C)(C)C)cc1,435.25006,[M+FA]-,20.0,test,COC(=O)C(CC(C)C)NC(=O)CCCNC(=O)c1ccc(C(C)(C)C)cc1 +546570,COC(=O)C(CC(C)C)NC(=O)CCCNC(=O)c1ccc(C(C)(C)C)cc1,435.25006,[M+FA]-,60.0,test,COC(=O)C(CC(C)C)NC(=O)CCCNC(=O)c1ccc(C(C)(C)C)cc1 +546571,COC(=O)C(CC(C)C)NC(=O)CCCNC(=O)c1ccc(C(C)(C)C)cc1,435.25006,[M+FA]-,15.0,test,COC(=O)C(CC(C)C)NC(=O)CCCNC(=O)c1ccc(C(C)(C)C)cc1 +546572,COC(=O)C(CC(C)C)NC(=O)CCCNC(=O)c1ccc(C(C)(C)C)cc1,435.25006,[M+FA]-,20.0,test,COC(=O)C(CC(C)C)NC(=O)CCCNC(=O)c1ccc(C(C)(C)C)cc1 +546573,COC(=O)CCCNC(=O)C(CC(C)C)NC(=O)c1ccc(C(C)(C)C)cc1,391.25913,[M+H]+,20.0,test,COC(=O)CCCNC(=O)C(CC(C)C)NC(=O)c1ccc(C(C)(C)C)cc1 +546574,COC(=O)CCCNC(=O)C(CC(C)C)NC(=O)c1ccc(C(C)(C)C)cc1,391.25913,[M+H]+,20.0,test,COC(=O)CCCNC(=O)C(CC(C)C)NC(=O)c1ccc(C(C)(C)C)cc1 +546575,COC(=O)CCCNC(=O)C(CC(C)C)NC(=O)c1ccc(C(C)(C)C)cc1,391.25913,[M+H]+,60.0,test,COC(=O)CCCNC(=O)C(CC(C)C)NC(=O)c1ccc(C(C)(C)C)cc1 +546576,COC(=O)CCCNC(=O)C(CC(C)C)NC(=O)c1ccc(C(C)(C)C)cc1,391.25913,[M+H]+,15.0,test,COC(=O)CCCNC(=O)C(CC(C)C)NC(=O)c1ccc(C(C)(C)C)cc1 +546577,COC(=O)CCCNC(=O)C(CC(C)C)NC(=O)c1ccc(C(C)(C)C)cc1,391.25913,[M+H]+,20.0,test,COC(=O)CCCNC(=O)C(CC(C)C)NC(=O)c1ccc(C(C)(C)C)cc1 +546578,COC(=O)CCCNC(=O)C(CC(C)C)NC(=O)c1ccc(C(C)(C)C)cc1,391.25913,[M+H]+,60.0,test,COC(=O)CCCNC(=O)C(CC(C)C)NC(=O)c1ccc(C(C)(C)C)cc1 +546579,COC(=O)CCCNC(=O)C(CC(C)C)NC(=O)c1ccc(C(C)(C)C)cc1,391.25913,[M+H]+,15.0,test,COC(=O)CCCNC(=O)C(CC(C)C)NC(=O)c1ccc(C(C)(C)C)cc1 +546580,COC(=O)CCCNC(=O)C(CC(C)C)NC(=O)c1ccc(C(C)(C)C)cc1,391.25913,[M+H]+,20.0,test,COC(=O)CCCNC(=O)C(CC(C)C)NC(=O)c1ccc(C(C)(C)C)cc1 +546581,COC(=O)C(CC(C)C)NC(=O)CCCNC(=O)c1ccc(C(C)(C)C)cc1,391.25913,[M+H]+,20.0,test,COC(=O)C(CC(C)C)NC(=O)CCCNC(=O)c1ccc(C(C)(C)C)cc1 +546582,COC(=O)C(CC(C)C)NC(=O)CCCNC(=O)c1ccc(C(C)(C)C)cc1,391.25913,[M+H]+,20.0,test,COC(=O)C(CC(C)C)NC(=O)CCCNC(=O)c1ccc(C(C)(C)C)cc1 +546583,COC(=O)C(CC(C)C)NC(=O)CCCNC(=O)c1ccc(C(C)(C)C)cc1,391.25913,[M+H]+,60.0,test,COC(=O)C(CC(C)C)NC(=O)CCCNC(=O)c1ccc(C(C)(C)C)cc1 +546584,COC(=O)C(CC(C)C)NC(=O)CCCNC(=O)c1ccc(C(C)(C)C)cc1,391.25913,[M+H]+,30.0,test,COC(=O)C(CC(C)C)NC(=O)CCCNC(=O)c1ccc(C(C)(C)C)cc1 +546585,COC(=O)C(CC(C)C)NC(=O)CCCNC(=O)c1ccc(C(C)(C)C)cc1,391.25913,[M+H]+,20.0,test,COC(=O)C(CC(C)C)NC(=O)CCCNC(=O)c1ccc(C(C)(C)C)cc1 +546586,COC(=O)C(CC(C)C)NC(=O)CCCNC(=O)c1ccc(C(C)(C)C)cc1,391.25913,[M+H]+,60.0,test,COC(=O)C(CC(C)C)NC(=O)CCCNC(=O)c1ccc(C(C)(C)C)cc1 +546587,COC(=O)C(CC(C)C)NC(=O)CCCNC(=O)c1ccc(C(C)(C)C)cc1,391.25913,[M+H]+,30.0,test,COC(=O)C(CC(C)C)NC(=O)CCCNC(=O)c1ccc(C(C)(C)C)cc1 +546588,COC(=O)C(CC(C)C)NC(=O)CCCNC(=O)c1ccc(C(C)(C)C)cc1,391.25913,[M+H]+,20.0,test,COC(=O)C(CC(C)C)NC(=O)CCCNC(=O)c1ccc(C(C)(C)C)cc1 +546589,CCCCCC/C=C\CCCCCCCc1c(C(=O)O)c(O)ccc1,345.24352,[M-H]-,20.0,test,CCCCCC/C=C\CCCCCCCc1cccc(O)c1C(=O)O +546590,CCCCCC/C=C\CCCCCCCc1c(C(=O)O)c(O)ccc1,345.24352,[M-H]-,20.0,test,CCCCCC/C=C\CCCCCCCc1cccc(O)c1C(=O)O +546591,CCCCCC/C=C\CCCCCCCc1c(C(=O)O)c(O)ccc1,345.24352,[M-H]-,60.0,test,CCCCCC/C=C\CCCCCCCc1cccc(O)c1C(=O)O +546592,CCCCCC/C=C\CCCCCCCc1c(C(=O)O)c(O)ccc1,345.24352,[M-H]-,20.0,test,CCCCCC/C=C\CCCCCCCc1cccc(O)c1C(=O)O +546593,CCCCCC/C=C\CCCCCCCc1c(C(=O)O)c(O)ccc1,345.24352,[M-H]-,45.0,test,CCCCCC/C=C\CCCCCCCc1cccc(O)c1C(=O)O +546594,CCCCCC/C=C\CCCCCCCc1c(C(=O)O)c(O)ccc1,345.24352,[M-H]-,60.0,test,CCCCCC/C=C\CCCCCCCc1cccc(O)c1C(=O)O +546595,CCCCCC/C=C\CCCCCCCc1c(C(=O)O)c(O)ccc1,345.24352,[M-H]-,20.0,test,CCCCCC/C=C\CCCCCCCc1cccc(O)c1C(=O)O +546596,CCCCCC/C=C\CCCCCCCc1c(C(=O)O)c(O)ccc1,345.24352,[M-H]-,45.0,test,CCCCCC/C=C\CCCCCCCc1cccc(O)c1C(=O)O +546597,CCOC(=O)c1ccc2c(c1)nc(N)n2C1CCC(O[Si](C)(C)C(C)(C)C)CC1,462.24297,[M+FA]-,20.0,test,CCOC(=O)c1ccc2c(c1)nc(N)n2C1CCC(O[Si](C)(C)C(C)(C)C)CC1 +546598,CCOC(=O)c1ccc2c(c1)nc(N)n2C1CCC(O[Si](C)(C)C(C)(C)C)CC1,462.24297,[M+FA]-,20.0,test,CCOC(=O)c1ccc2c(c1)nc(N)n2C1CCC(O[Si](C)(C)C(C)(C)C)CC1 +546599,CCOC(=O)c1ccc2c(c1)nc(N)n2C1CCC(O[Si](C)(C)C(C)(C)C)CC1,462.24297,[M+FA]-,60.0,test,CCOC(=O)c1ccc2c(c1)nc(N)n2C1CCC(O[Si](C)(C)C(C)(C)C)CC1 +546600,CCOC(=O)c1ccc2c(c1)nc(N)n2C1CCC(O[Si](C)(C)C(C)(C)C)CC1,462.24297,[M+FA]-,15.0,test,CCOC(=O)c1ccc2c(c1)nc(N)n2C1CCC(O[Si](C)(C)C(C)(C)C)CC1 +546601,CCOC(=O)c1ccc2c(c1)nc(N)n2C1CCC(O[Si](C)(C)C(C)(C)C)CC1,462.24297,[M+FA]-,20.0,test,CCOC(=O)c1ccc2c(c1)nc(N)n2C1CCC(O[Si](C)(C)C(C)(C)C)CC1 +546602,CCOC(=O)c1ccc2c(c1)nc(N)n2C1CCC(O[Si](C)(C)C(C)(C)C)CC1,418.25205,[M+H]+,20.0,test,CCOC(=O)c1ccc2c(c1)nc(N)n2C1CCC(O[Si](C)(C)C(C)(C)C)CC1 +546603,CCOC(=O)c1ccc2c(c1)nc(N)n2C1CCC(O[Si](C)(C)C(C)(C)C)CC1,418.25205,[M+H]+,20.0,test,CCOC(=O)c1ccc2c(c1)nc(N)n2C1CCC(O[Si](C)(C)C(C)(C)C)CC1 +546604,CCOC(=O)c1ccc2c(c1)nc(N)n2C1CCC(O[Si](C)(C)C(C)(C)C)CC1,418.25205,[M+H]+,60.0,test,CCOC(=O)c1ccc2c(c1)nc(N)n2C1CCC(O[Si](C)(C)C(C)(C)C)CC1 +546605,CCOC(=O)c1ccc2c(c1)nc(N)n2C1CCC(O[Si](C)(C)C(C)(C)C)CC1,418.25205,[M+H]+,30.0,test,CCOC(=O)c1ccc2c(c1)nc(N)n2C1CCC(O[Si](C)(C)C(C)(C)C)CC1 +546606,CCOC(=O)c1ccc2c(c1)nc(N)n2C1CCC(O[Si](C)(C)C(C)(C)C)CC1,418.25205,[M+H]+,20.0,test,CCOC(=O)c1ccc2c(c1)nc(N)n2C1CCC(O[Si](C)(C)C(C)(C)C)CC1 +546607,C/C(=C\CCC(C)(C)O)CCO[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,525.25526,[M+FA]-,20.0,test,C/C(=C\CCC(C)(C)O)CCO[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +546608,C/C(=C\CCC(C)(C)O)CCO[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,525.25526,[M+FA]-,20.0,test,C/C(=C\CCC(C)(C)O)CCO[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +546609,C/C(=C\CCC(C)(C)O)CCO[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,525.25526,[M+FA]-,60.0,test,C/C(=C\CCC(C)(C)O)CCO[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +546610,C/C(=C\CCC(C)(C)O)CCO[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,525.25526,[M+FA]-,30.0,test,C/C(=C\CCC(C)(C)O)CCO[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +546611,C/C(=C\CCC(C)(C)O)CCO[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,525.25526,[M+FA]-,20.0,test,C/C(=C\CCC(C)(C)O)CCO[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +546612,C/C(=C\CCC(C)(C)O)CCO[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,525.25526,[M+FA]-,60.0,test,C/C(=C\CCC(C)(C)O)CCO[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +546613,C/C(=C\CCC(C)(C)O)CCO[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,525.25526,[M+FA]-,30.0,test,C/C(=C\CCC(C)(C)O)CCO[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +546614,C/C(=C\CCC(C)(C)O)CCO[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,525.25526,[M+FA]-,20.0,test,C/C(=C\CCC(C)(C)O)CCO[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +546615,CCCCCCCCCCCCCCCCC(C(=O)O)C(O)(CC(=O)O)C(=O)O,415.27013,[M-H]-,20.0,test,CCCCCCCCCCCCCCCCC(C(=O)O)C(O)(CC(=O)O)C(=O)O +546616,CCCCCCCCCCCCCCCCC(C(=O)O)C(O)(CC(=O)O)C(=O)O,415.27013,[M-H]-,20.0,test,CCCCCCCCCCCCCCCCC(C(=O)O)C(O)(CC(=O)O)C(=O)O +546617,CCCCCCCCCCCCCCCCC(C(=O)O)C(O)(CC(=O)O)C(=O)O,415.27013,[M-H]-,60.0,test,CCCCCCCCCCCCCCCCC(C(=O)O)C(O)(CC(=O)O)C(=O)O +546618,CCCCCCCCCCCCCCCCC(C(=O)O)C(O)(CC(=O)O)C(=O)O,415.27013,[M-H]-,30.0,test,CCCCCCCCCCCCCCCCC(C(=O)O)C(O)(CC(=O)O)C(=O)O +546619,CCCCCCCCCCCCCCCCC(C(=O)O)C(O)(CC(=O)O)C(=O)O,415.27013,[M-H]-,20.0,test,CCCCCCCCCCCCCCCCC(C(=O)O)C(O)(CC(=O)O)C(=O)O +546620,CCCCCCCCCCCCCCCCC(C(=O)O)C(O)(CC(=O)O)C(=O)O,415.27013,[M-H]-,30.0,test,CCCCCCCCCCCCCCCCC(C(=O)O)C(O)(CC(=O)O)C(=O)O +546621,CCCCCCCCCCCCCCCCC(C(=O)O)C(O)(CC(=O)O)C(=O)O,415.27013,[M-H]-,20.0,test,CCCCCCCCCCCCCCCCC(C(=O)O)C(O)(CC(=O)O)C(=O)O +546622,CCCCCCCCCCCCCCCCC(C(=O)O)C(O)(CC(=O)O)C(=O)O,415.27013,[M-H]-,60.0,test,CCCCCCCCCCCCCCCCC(C(=O)O)C(O)(CC(=O)O)C(=O)O +546623,CCCCCCCCCCCCCCCCCCN(CCO)CCO,358.36796,[M+H]+,20.0,test,CCCCCCCCCCCCCCCCCCN(CCO)CCO +546624,CCCCCCCCCCCCCCCCCCN(CCO)CCO,358.36796,[M+H]+,20.0,test,CCCCCCCCCCCCCCCCCCN(CCO)CCO +546625,CCCCCCCCCCCCCCCCCCN(CCO)CCO,358.36796,[M+H]+,60.0,test,CCCCCCCCCCCCCCCCCCN(CCO)CCO +546626,CCCCCCCCCCCCCCCCCCN(CCO)CCO,358.36796,[M+H]+,60.0,test,CCCCCCCCCCCCCCCCCCN(CCO)CCO +546627,N#Cc1c(C2CC2)c2c(-c3cc(C(F)(F)F)c(Cl)cc3)[nH]nc2nc1-c1ccccc1,437.07863,[M-H]-,20.0,test,N#Cc1c(-c2ccccc2)nc2n[nH]c(-c3ccc(Cl)c(C(F)(F)F)c3)c2c1C1CC1 +546628,N#Cc1c(C2CC2)c2c(-c3cc(C(F)(F)F)c(Cl)cc3)[nH]nc2nc1-c1ccccc1,437.07863,[M-H]-,20.0,test,N#Cc1c(-c2ccccc2)nc2n[nH]c(-c3ccc(Cl)c(C(F)(F)F)c3)c2c1C1CC1 +546629,N#Cc1c(C2CC2)c2c(-c3cc(C(F)(F)F)c(Cl)cc3)[nH]nc2nc1-c1ccccc1,437.07863,[M-H]-,60.0,test,N#Cc1c(-c2ccccc2)nc2n[nH]c(-c3ccc(Cl)c(C(F)(F)F)c3)c2c1C1CC1 +546630,N#Cc1c(C2CC2)c2c(-c3cc(C(F)(F)F)c(Cl)cc3)[nH]nc2nc1-c1ccccc1,437.07863,[M-H]-,20.0,test,N#Cc1c(-c2ccccc2)nc2n[nH]c(-c3ccc(Cl)c(C(F)(F)F)c3)c2c1C1CC1 +546631,N#Cc1c(C2CC2)c2c(-c3cc(C(F)(F)F)c(Cl)cc3)[nH]nc2nc1-c1ccccc1,437.07863,[M-H]-,60.0,test,N#Cc1c(-c2ccccc2)nc2n[nH]c(-c3ccc(Cl)c(C(F)(F)F)c3)c2c1C1CC1 +546632,N#Cc1c(C2CC2)c2c(-c3cc(C(F)(F)F)c(Cl)cc3)[nH]nc2nc1-c1ccccc1,437.07863,[M-H]-,20.0,test,N#Cc1c(-c2ccccc2)nc2n[nH]c(-c3ccc(Cl)c(C(F)(F)F)c3)c2c1C1CC1 +546633,N#Cc1c(C2CC2)c2c(-c3cc(C(F)(F)F)c(Cl)cc3)[nH]nc2nc1-c1ccccc1,439.09319,[M+H]+,20.0,test,N#Cc1c(-c2ccccc2)nc2n[nH]c(-c3ccc(Cl)c(C(F)(F)F)c3)c2c1C1CC1 +546634,N#Cc1c(C2CC2)c2c(-c3cc(C(F)(F)F)c(Cl)cc3)[nH]nc2nc1-c1ccccc1,439.09319,[M+H]+,20.0,test,N#Cc1c(-c2ccccc2)nc2n[nH]c(-c3ccc(Cl)c(C(F)(F)F)c3)c2c1C1CC1 +546635,N#Cc1c(C2CC2)c2c(-c3cc(C(F)(F)F)c(Cl)cc3)[nH]nc2nc1-c1ccccc1,439.09319,[M+H]+,60.0,test,N#Cc1c(-c2ccccc2)nc2n[nH]c(-c3ccc(Cl)c(C(F)(F)F)c3)c2c1C1CC1 +546636,N#Cc1c(C2CC2)c2c(-c3cc(C(F)(F)F)c(Cl)cc3)[nH]nc2nc1-c1ccccc1,439.09319,[M+H]+,60.0,test,N#Cc1c(-c2ccccc2)nc2n[nH]c(-c3ccc(Cl)c(C(F)(F)F)c3)c2c1C1CC1 +546637,O=C(/C=C/c1cc(F)cnc1)c1c(-c2ccccc2)c2c(ccc(Cl)c2)[nH]c1=O,403.06551,[M-H]-,20.0,test,O=C(/C=C/c1cncc(F)c1)c1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O +546638,O=C(/C=C/c1cc(F)cnc1)c1c(-c2ccccc2)c2c(ccc(Cl)c2)[nH]c1=O,403.06551,[M-H]-,20.0,test,O=C(/C=C/c1cncc(F)c1)c1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O +546639,O=C(/C=C/c1cc(F)cnc1)c1c(-c2ccccc2)c2c(ccc(Cl)c2)[nH]c1=O,403.06551,[M-H]-,60.0,test,O=C(/C=C/c1cncc(F)c1)c1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O +546640,O=C(/C=C/c1cc(F)cnc1)c1c(-c2ccccc2)c2c(ccc(Cl)c2)[nH]c1=O,403.06551,[M-H]-,20.0,test,O=C(/C=C/c1cncc(F)c1)c1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O +546641,O=C(/C=C/c1cc(F)cnc1)c1c(-c2ccccc2)c2c(ccc(Cl)c2)[nH]c1=O,403.06551,[M-H]-,45.0,test,O=C(/C=C/c1cncc(F)c1)c1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O +546642,O=C(/C=C/c1cc(F)cnc1)c1c(-c2ccccc2)c2c(ccc(Cl)c2)[nH]c1=O,403.06551,[M-H]-,60.0,test,O=C(/C=C/c1cncc(F)c1)c1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O +546643,O=C(/C=C/c1cc(F)cnc1)c1c(-c2ccccc2)c2c(ccc(Cl)c2)[nH]c1=O,403.06551,[M-H]-,20.0,test,O=C(/C=C/c1cncc(F)c1)c1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O +546644,O=C(/C=C/c1cc(F)cnc1)c1c(-c2ccccc2)c2c(ccc(Cl)c2)[nH]c1=O,403.06551,[M-H]-,45.0,test,O=C(/C=C/c1cncc(F)c1)c1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O +546645,O=C(/C=C/c1cc(F)cnc1)c1c(-c2ccccc2)c2c(ccc(Cl)c2)[nH]c1=O,405.08006,[M+H]+,20.0,test,O=C(/C=C/c1cncc(F)c1)c1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O +546646,O=C(/C=C/c1cc(F)cnc1)c1c(-c2ccccc2)c2c(ccc(Cl)c2)[nH]c1=O,405.08006,[M+H]+,20.0,test,O=C(/C=C/c1cncc(F)c1)c1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O +546647,O=C(/C=C/c1cc(F)cnc1)c1c(-c2ccccc2)c2c(ccc(Cl)c2)[nH]c1=O,405.08006,[M+H]+,15.0,test,O=C(/C=C/c1cncc(F)c1)c1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O +546648,O=C(/C=C/c1cc(F)cnc1)c1c(-c2ccccc2)c2c(ccc(Cl)c2)[nH]c1=O,405.08006,[M+H]+,60.0,test,O=C(/C=C/c1cncc(F)c1)c1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O +546649,O=C(/C=C/c1cc(F)cnc1)c1c(-c2ccccc2)c2c(ccc(Cl)c2)[nH]c1=O,405.08006,[M+H]+,30.0,test,O=C(/C=C/c1cncc(F)c1)c1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O +546650,O=C(/C=C/c1cc(F)cnc1)c1c(-c2ccccc2)c2c(ccc(Cl)c2)[nH]c1=O,405.08006,[M+H]+,20.0,test,O=C(/C=C/c1cncc(F)c1)c1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O +546651,O=C(/C=C/c1cc(F)cnc1)c1c(-c2ccccc2)c2c(ccc(Cl)c2)[nH]c1=O,405.08006,[M+H]+,60.0,test,O=C(/C=C/c1cncc(F)c1)c1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O +546652,O=C(/C=C/c1cc(F)cnc1)c1c(-c2ccccc2)c2c(ccc(Cl)c2)[nH]c1=O,405.08006,[M+H]+,20.0,test,O=C(/C=C/c1cncc(F)c1)c1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O +546653,Nc1nccc(Oc2c(F)cc(NC(=O)c3c[nH]cc(-c4ccc(F)cc4)c3=O)cc2)c1Cl,467.0728,[M-H]-,20.0,test,Nc1nccc(Oc2ccc(NC(=O)c3c[nH]cc(-c4ccc(F)cc4)c3=O)cc2F)c1Cl +546654,Nc1nccc(Oc2c(F)cc(NC(=O)c3c[nH]cc(-c4ccc(F)cc4)c3=O)cc2)c1Cl,467.0728,[M-H]-,20.0,test,Nc1nccc(Oc2ccc(NC(=O)c3c[nH]cc(-c4ccc(F)cc4)c3=O)cc2F)c1Cl +546655,Nc1nccc(Oc2c(F)cc(NC(=O)c3c[nH]cc(-c4ccc(F)cc4)c3=O)cc2)c1Cl,467.0728,[M-H]-,60.0,test,Nc1nccc(Oc2ccc(NC(=O)c3c[nH]cc(-c4ccc(F)cc4)c3=O)cc2F)c1Cl +546656,Nc1nccc(Oc2c(F)cc(NC(=O)c3c[nH]cc(-c4ccc(F)cc4)c3=O)cc2)c1Cl,467.0728,[M-H]-,20.0,test,Nc1nccc(Oc2ccc(NC(=O)c3c[nH]cc(-c4ccc(F)cc4)c3=O)cc2F)c1Cl +546657,Nc1nccc(Oc2c(F)cc(NC(=O)c3c[nH]cc(-c4ccc(F)cc4)c3=O)cc2)c1Cl,467.0728,[M-H]-,60.0,test,Nc1nccc(Oc2ccc(NC(=O)c3c[nH]cc(-c4ccc(F)cc4)c3=O)cc2F)c1Cl +546658,Nc1nccc(Oc2c(F)cc(NC(=O)c3c[nH]cc(-c4ccc(F)cc4)c3=O)cc2)c1Cl,467.0728,[M-H]-,20.0,test,Nc1nccc(Oc2ccc(NC(=O)c3c[nH]cc(-c4ccc(F)cc4)c3=O)cc2F)c1Cl +546659,Nc1nccc(Oc2c(F)cc(NC(=O)c3c[nH]cc(-c4ccc(F)cc4)c3=O)cc2)c1Cl,469.08735,[M+H]+,20.0,test,Nc1nccc(Oc2ccc(NC(=O)c3c[nH]cc(-c4ccc(F)cc4)c3=O)cc2F)c1Cl +546660,Nc1nccc(Oc2c(F)cc(NC(=O)c3c[nH]cc(-c4ccc(F)cc4)c3=O)cc2)c1Cl,469.08735,[M+H]+,20.0,test,Nc1nccc(Oc2ccc(NC(=O)c3c[nH]cc(-c4ccc(F)cc4)c3=O)cc2F)c1Cl +546661,Nc1nccc(Oc2c(F)cc(NC(=O)c3c[nH]cc(-c4ccc(F)cc4)c3=O)cc2)c1Cl,469.08735,[M+H]+,60.0,test,Nc1nccc(Oc2ccc(NC(=O)c3c[nH]cc(-c4ccc(F)cc4)c3=O)cc2F)c1Cl +546662,Nc1nccc(Oc2c(F)cc(NC(=O)c3c[nH]cc(-c4ccc(F)cc4)c3=O)cc2)c1Cl,469.08735,[M+H]+,20.0,test,Nc1nccc(Oc2ccc(NC(=O)c3c[nH]cc(-c4ccc(F)cc4)c3=O)cc2F)c1Cl +546663,Nc1nccc(Oc2c(F)cc(NC(=O)c3c[nH]cc(-c4ccc(F)cc4)c3=O)cc2)c1Cl,469.08735,[M+H]+,45.0,test,Nc1nccc(Oc2ccc(NC(=O)c3c[nH]cc(-c4ccc(F)cc4)c3=O)cc2F)c1Cl +546664,Nc1nccc(Oc2c(F)cc(NC(=O)c3c[nH]cc(-c4ccc(F)cc4)c3=O)cc2)c1Cl,469.08735,[M+H]+,60.0,test,Nc1nccc(Oc2ccc(NC(=O)c3c[nH]cc(-c4ccc(F)cc4)c3=O)cc2F)c1Cl +546665,Nc1nccc(Oc2c(F)cc(NC(=O)c3c[nH]cc(-c4ccc(F)cc4)c3=O)cc2)c1Cl,469.08735,[M+H]+,20.0,test,Nc1nccc(Oc2ccc(NC(=O)c3c[nH]cc(-c4ccc(F)cc4)c3=O)cc2F)c1Cl +546666,Nc1nccc(Oc2c(F)cc(NC(=O)c3c[nH]cc(-c4ccc(F)cc4)c3=O)cc2)c1Cl,469.08735,[M+H]+,45.0,test,Nc1nccc(Oc2ccc(NC(=O)c3c[nH]cc(-c4ccc(F)cc4)c3=O)cc2F)c1Cl +546667,CNC(=O)c1nccc(Oc2ccc(NC(=O)Nc3c(F)ccc(C(F)(C(F)(F)F)C(F)(F)F)c3)cc2)c1,547.10219,[M-H]-,20.0,test,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(F)(C(F)(F)F)C(F)(F)F)ccc3F)cc2)ccn1 +546668,CNC(=O)c1nccc(Oc2ccc(NC(=O)Nc3c(F)ccc(C(F)(C(F)(F)F)C(F)(F)F)c3)cc2)c1,547.10219,[M-H]-,20.0,test,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(F)(C(F)(F)F)C(F)(F)F)ccc3F)cc2)ccn1 +546669,CNC(=O)c1nccc(Oc2ccc(NC(=O)Nc3c(F)ccc(C(F)(C(F)(F)F)C(F)(F)F)c3)cc2)c1,547.10219,[M-H]-,60.0,test,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(F)(C(F)(F)F)C(F)(F)F)ccc3F)cc2)ccn1 +546670,CNC(=O)c1nccc(Oc2ccc(NC(=O)Nc3c(F)ccc(C(F)(C(F)(F)F)C(F)(F)F)c3)cc2)c1,547.10219,[M-H]-,15.0,test,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(F)(C(F)(F)F)C(F)(F)F)ccc3F)cc2)ccn1 +546671,CNC(=O)c1nccc(Oc2ccc(NC(=O)Nc3c(F)ccc(C(F)(C(F)(F)F)C(F)(F)F)c3)cc2)c1,547.10219,[M-H]-,20.0,test,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(F)(C(F)(F)F)C(F)(F)F)ccc3F)cc2)ccn1 +546672,CNC(=O)c1nccc(Oc2ccc(NC(=O)Nc3c(F)ccc(C(F)(C(F)(F)F)C(F)(F)F)c3)cc2)c1,547.10219,[M-H]-,60.0,test,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(F)(C(F)(F)F)C(F)(F)F)ccc3F)cc2)ccn1 +546673,CNC(=O)c1nccc(Oc2ccc(NC(=O)Nc3c(F)ccc(C(F)(C(F)(F)F)C(F)(F)F)c3)cc2)c1,547.10219,[M-H]-,15.0,test,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(F)(C(F)(F)F)C(F)(F)F)ccc3F)cc2)ccn1 +546674,CNC(=O)c1nccc(Oc2ccc(NC(=O)Nc3c(F)ccc(C(F)(C(F)(F)F)C(F)(F)F)c3)cc2)c1,547.10219,[M-H]-,20.0,test,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(F)(C(F)(F)F)C(F)(F)F)ccc3F)cc2)ccn1 +546675,CNC(=O)c1nccc(Oc2ccc(NC(=O)Nc3c(F)ccc(C(F)(C(F)(F)F)C(F)(F)F)c3)cc2)c1,583.07887,[M+Cl]-,20.0,test,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(F)(C(F)(F)F)C(F)(F)F)ccc3F)cc2)ccn1 +546676,CNC(=O)c1nccc(Oc2ccc(NC(=O)Nc3c(F)ccc(C(F)(C(F)(F)F)C(F)(F)F)c3)cc2)c1,583.07887,[M+Cl]-,20.0,test,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(F)(C(F)(F)F)C(F)(F)F)ccc3F)cc2)ccn1 +546677,CNC(=O)c1nccc(Oc2ccc(NC(=O)Nc3c(F)ccc(C(F)(C(F)(F)F)C(F)(F)F)c3)cc2)c1,583.07887,[M+Cl]-,60.0,test,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(F)(C(F)(F)F)C(F)(F)F)ccc3F)cc2)ccn1 +546678,CNC(=O)c1nccc(Oc2ccc(NC(=O)Nc3c(F)ccc(C(F)(C(F)(F)F)C(F)(F)F)c3)cc2)c1,583.07887,[M+Cl]-,30.0,test,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(F)(C(F)(F)F)C(F)(F)F)ccc3F)cc2)ccn1 +546679,CNC(=O)c1nccc(Oc2ccc(NC(=O)Nc3c(F)ccc(C(F)(C(F)(F)F)C(F)(F)F)c3)cc2)c1,583.07887,[M+Cl]-,20.0,test,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(F)(C(F)(F)F)C(F)(F)F)ccc3F)cc2)ccn1 +546680,CNC(=O)c1nccc(Oc2ccc(NC(=O)Nc3c(F)ccc(C(F)(C(F)(F)F)C(F)(F)F)c3)cc2)c1,593.10767,[M+FA]-,20.0,test,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(F)(C(F)(F)F)C(F)(F)F)ccc3F)cc2)ccn1 +546681,CNC(=O)c1nccc(Oc2ccc(NC(=O)Nc3c(F)ccc(C(F)(C(F)(F)F)C(F)(F)F)c3)cc2)c1,593.10767,[M+FA]-,20.0,test,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(F)(C(F)(F)F)C(F)(F)F)ccc3F)cc2)ccn1 +546682,CNC(=O)c1nccc(Oc2ccc(NC(=O)Nc3c(F)ccc(C(F)(C(F)(F)F)C(F)(F)F)c3)cc2)c1,593.10767,[M+FA]-,60.0,test,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(F)(C(F)(F)F)C(F)(F)F)ccc3F)cc2)ccn1 +546683,CNC(=O)c1nccc(Oc2ccc(NC(=O)Nc3c(F)ccc(C(F)(C(F)(F)F)C(F)(F)F)c3)cc2)c1,593.10767,[M+FA]-,15.0,test,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(F)(C(F)(F)F)C(F)(F)F)ccc3F)cc2)ccn1 +546684,CNC(=O)c1nccc(Oc2ccc(NC(=O)Nc3c(F)ccc(C(F)(C(F)(F)F)C(F)(F)F)c3)cc2)c1,593.10767,[M+FA]-,20.0,test,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(F)(C(F)(F)F)C(F)(F)F)ccc3F)cc2)ccn1 +546685,CNC(=O)c1nccc(Oc2ccc(NC(=O)Nc3c(F)ccc(C(F)(C(F)(F)F)C(F)(F)F)c3)cc2)c1,549.11674,[M+H]+,20.0,test,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(F)(C(F)(F)F)C(F)(F)F)ccc3F)cc2)ccn1 +546686,CNC(=O)c1nccc(Oc2ccc(NC(=O)Nc3c(F)ccc(C(F)(C(F)(F)F)C(F)(F)F)c3)cc2)c1,549.11674,[M+H]+,20.0,test,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(F)(C(F)(F)F)C(F)(F)F)ccc3F)cc2)ccn1 +546687,CNC(=O)c1nccc(Oc2ccc(NC(=O)Nc3c(F)ccc(C(F)(C(F)(F)F)C(F)(F)F)c3)cc2)c1,549.11674,[M+H]+,60.0,test,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(F)(C(F)(F)F)C(F)(F)F)ccc3F)cc2)ccn1 +546688,CNC(=O)c1nccc(Oc2ccc(NC(=O)Nc3c(F)ccc(C(F)(C(F)(F)F)C(F)(F)F)c3)cc2)c1,549.11674,[M+H]+,20.0,test,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(F)(C(F)(F)F)C(F)(F)F)ccc3F)cc2)ccn1 +546689,CNC(=O)c1nccc(Oc2ccc(NC(=O)Nc3c(F)ccc(C(F)(C(F)(F)F)C(F)(F)F)c3)cc2)c1,549.11674,[M+H]+,45.0,test,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(F)(C(F)(F)F)C(F)(F)F)ccc3F)cc2)ccn1 +546690,COC(=O)Nc1c(F)ccc(NC(=O)c2cc3c(cc2)c(=O)n(-c2ccccc2)c(=O)[nH]3)c1,447.11102,[M-H]-,30.0,test,COC(=O)Nc1cc(NC(=O)c2ccc3c(=O)n(-c4ccccc4)c(=O)[nH]c3c2)ccc1F +546691,COC(=O)Nc1c(F)ccc(NC(=O)c2cc3c(cc2)c(=O)n(-c2ccccc2)c(=O)[nH]3)c1,447.11102,[M-H]-,30.0,test,COC(=O)Nc1cc(NC(=O)c2ccc3c(=O)n(-c4ccccc4)c(=O)[nH]c3c2)ccc1F +546692,COC(=O)Nc1c(F)ccc(NC(=O)c2cc3c(cc2)c(=O)n(-c2ccccc2)c(=O)[nH]3)c1,447.11102,[M-H]-,20.0,test,COC(=O)Nc1cc(NC(=O)c2ccc3c(=O)n(-c4ccccc4)c(=O)[nH]c3c2)ccc1F +546693,COC(=O)Nc1c(F)ccc(NC(=O)c2cc3c(cc2)c(=O)n(-c2ccccc2)c(=O)[nH]3)c1,447.11102,[M-H]-,60.0,test,COC(=O)Nc1cc(NC(=O)c2ccc3c(=O)n(-c4ccccc4)c(=O)[nH]c3c2)ccc1F +546694,COC(=O)Nc1c(F)ccc(NC(=O)c2cc3c(cc2)c(=O)n(-c2ccccc2)c(=O)[nH]3)c1,447.11102,[M-H]-,30.0,test,COC(=O)Nc1cc(NC(=O)c2ccc3c(=O)n(-c4ccccc4)c(=O)[nH]c3c2)ccc1F +546695,COc1cn(-c2c(F)cc(-n3cccn3)cc2)nc(-c2ccnn2-c2ccccc2)c1=O,429.14698,[M+H]+,20.0,test,COc1cn(-c2ccc(-n3cccn3)cc2F)nc(-c2ccnn2-c2ccccc2)c1=O +546696,COc1cn(-c2c(F)cc(-n3cccn3)cc2)nc(-c2ccnn2-c2ccccc2)c1=O,429.14698,[M+H]+,20.0,test,COc1cn(-c2ccc(-n3cccn3)cc2F)nc(-c2ccnn2-c2ccccc2)c1=O +546697,COc1cn(-c2c(F)cc(-n3cccn3)cc2)nc(-c2ccnn2-c2ccccc2)c1=O,429.14698,[M+H]+,60.0,test,COc1cn(-c2ccc(-n3cccn3)cc2F)nc(-c2ccnn2-c2ccccc2)c1=O +546698,COc1cn(-c2c(F)cc(-n3cccn3)cc2)nc(-c2ccnn2-c2ccccc2)c1=O,429.14698,[M+H]+,20.0,test,COc1cn(-c2ccc(-n3cccn3)cc2F)nc(-c2ccnn2-c2ccccc2)c1=O +546699,COc1cn(-c2c(F)cc(-n3cccn3)cc2)nc(-c2ccnn2-c2ccccc2)c1=O,429.14698,[M+H]+,60.0,test,COc1cn(-c2ccc(-n3cccn3)cc2F)nc(-c2ccnn2-c2ccccc2)c1=O +546700,COc1cccc(C(=O)Nc2oc3ccccc3c(=O)c2-c2ccccc2)c1,370.10848,[M-H]-,20.0,test,COc1cccc(C(=O)Nc2oc3ccccc3c(=O)c2-c2ccccc2)c1 +546701,COc1cccc(C(=O)Nc2oc3ccccc3c(=O)c2-c2ccccc2)c1,370.10848,[M-H]-,20.0,test,COc1cccc(C(=O)Nc2oc3ccccc3c(=O)c2-c2ccccc2)c1 +546702,COc1cccc(C(=O)Nc2oc3ccccc3c(=O)c2-c2ccccc2)c1,370.10848,[M-H]-,45.0,test,COc1cccc(C(=O)Nc2oc3ccccc3c(=O)c2-c2ccccc2)c1 +546703,COc1cccc(C(=O)Nc2oc3ccccc3c(=O)c2-c2ccccc2)c1,370.10848,[M-H]-,60.0,test,COc1cccc(C(=O)Nc2oc3ccccc3c(=O)c2-c2ccccc2)c1 +546704,COc1cccc(C(=O)Nc2oc3ccccc3c(=O)c2-c2ccccc2)c1,370.10848,[M-H]-,20.0,test,COc1cccc(C(=O)Nc2oc3ccccc3c(=O)c2-c2ccccc2)c1 +546705,COc1cccc(C(=O)Nc2oc3ccccc3c(=O)c2-c2ccccc2)c1,370.10848,[M-H]-,45.0,test,COc1cccc(C(=O)Nc2oc3ccccc3c(=O)c2-c2ccccc2)c1 +546706,COc1cccc(C(=O)Nc2oc3ccccc3c(=O)c2-c2ccccc2)c1,370.10848,[M-H]-,60.0,test,COc1cccc(C(=O)Nc2oc3ccccc3c(=O)c2-c2ccccc2)c1 +546707,COc1cccc(C(=O)Nc2oc3ccccc3c(=O)c2-c2ccccc2)c1,370.10848,[M-H]-,20.0,test,COc1cccc(C(=O)Nc2oc3ccccc3c(=O)c2-c2ccccc2)c1 +546708,COc1cccc(C(=O)Nc2oc3ccccc3c(=O)c2-c2ccccc2)c1,372.12303,[M+H]+,20.0,test,COc1cccc(C(=O)Nc2oc3ccccc3c(=O)c2-c2ccccc2)c1 +546709,COc1cccc(C(=O)Nc2oc3ccccc3c(=O)c2-c2ccccc2)c1,372.12303,[M+H]+,20.0,test,COc1cccc(C(=O)Nc2oc3ccccc3c(=O)c2-c2ccccc2)c1 +546710,COc1cccc(C(=O)Nc2oc3ccccc3c(=O)c2-c2ccccc2)c1,372.12303,[M+H]+,60.0,test,COc1cccc(C(=O)Nc2oc3ccccc3c(=O)c2-c2ccccc2)c1 +546711,COc1cccc(C(=O)Nc2oc3ccccc3c(=O)c2-c2ccccc2)c1,372.12303,[M+H]+,30.0,test,COc1cccc(C(=O)Nc2oc3ccccc3c(=O)c2-c2ccccc2)c1 +546712,COc1cccc(C(=O)Nc2oc3ccccc3c(=O)c2-c2ccccc2)c1,372.12303,[M+H]+,20.0,test,COc1cccc(C(=O)Nc2oc3ccccc3c(=O)c2-c2ccccc2)c1 +546713,CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(Cl)c(-c3ccccc3OC(F)(F)F)c(Cl)c2)cc1,530.02129,[M-H]-,20.0,test,CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(Cl)c(-c3ccccc3OC(F)(F)F)c(Cl)c2)cc1 +546714,CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(Cl)c(-c3ccccc3OC(F)(F)F)c(Cl)c2)cc1,530.02129,[M-H]-,20.0,test,CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(Cl)c(-c3ccccc3OC(F)(F)F)c(Cl)c2)cc1 +546715,CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(Cl)c(-c3ccccc3OC(F)(F)F)c(Cl)c2)cc1,530.02129,[M-H]-,60.0,test,CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(Cl)c(-c3ccccc3OC(F)(F)F)c(Cl)c2)cc1 +546716,CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(Cl)c(-c3ccccc3OC(F)(F)F)c(Cl)c2)cc1,530.02129,[M-H]-,30.0,test,CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(Cl)c(-c3ccccc3OC(F)(F)F)c(Cl)c2)cc1 +546717,CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(Cl)c(-c3ccccc3OC(F)(F)F)c(Cl)c2)cc1,530.02129,[M-H]-,20.0,test,CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(Cl)c(-c3ccccc3OC(F)(F)F)c(Cl)c2)cc1 +546718,CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(Cl)c(-c3ccccc3OC(F)(F)F)c(Cl)c2)cc1,530.02129,[M-H]-,60.0,test,CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(Cl)c(-c3ccccc3OC(F)(F)F)c(Cl)c2)cc1 +546719,CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(Cl)c(-c3ccccc3OC(F)(F)F)c(Cl)c2)cc1,530.02129,[M-H]-,30.0,test,CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(Cl)c(-c3ccccc3OC(F)(F)F)c(Cl)c2)cc1 +546720,CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(Cl)c(-c3ccccc3OC(F)(F)F)c(Cl)c2)cc1,530.02129,[M-H]-,20.0,test,CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(Cl)c(-c3ccccc3OC(F)(F)F)c(Cl)c2)cc1 +546721,CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(Cl)c(-c3ccccc3OC(F)(F)F)c(Cl)c2)cc1,565.99797,[M+Cl]-,15.0,test,CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(Cl)c(-c3ccccc3OC(F)(F)F)c(Cl)c2)cc1 +546722,CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(Cl)c(-c3ccccc3OC(F)(F)F)c(Cl)c2)cc1,565.99797,[M+Cl]-,15.0,test,CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(Cl)c(-c3ccccc3OC(F)(F)F)c(Cl)c2)cc1 +546723,CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(Cl)c(-c3ccccc3OC(F)(F)F)c(Cl)c2)cc1,565.99797,[M+Cl]-,60.0,test,CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(Cl)c(-c3ccccc3OC(F)(F)F)c(Cl)c2)cc1 +546724,CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(Cl)c(-c3ccccc3OC(F)(F)F)c(Cl)c2)cc1,565.99797,[M+Cl]-,20.0,test,CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(Cl)c(-c3ccccc3OC(F)(F)F)c(Cl)c2)cc1 +546725,CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(Cl)c(-c3ccccc3OC(F)(F)F)c(Cl)c2)cc1,565.99797,[M+Cl]-,15.0,test,CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(Cl)c(-c3ccccc3OC(F)(F)F)c(Cl)c2)cc1 +546726,CS(=O)(=O)CC(=O)N1CC2(C1)OCc1c2ccc(C2=NO[C@@](c3cc(Cl)c(F)c(Cl)c3)(C(F)(F)F)C2)c1,579.01768,[M-H]-,20.0,test,CS(=O)(=O)CC(=O)N1CC2(C1)OCc1cc(C3=NO[C@@](c4cc(Cl)c(F)c(Cl)c4)(C(F)(F)F)C3)ccc12 +546727,CS(=O)(=O)CC(=O)N1CC2(C1)OCc1c2ccc(C2=NO[C@@](c3cc(Cl)c(F)c(Cl)c3)(C(F)(F)F)C2)c1,579.01768,[M-H]-,20.0,test,CS(=O)(=O)CC(=O)N1CC2(C1)OCc1cc(C3=NO[C@@](c4cc(Cl)c(F)c(Cl)c4)(C(F)(F)F)C3)ccc12 +546728,CS(=O)(=O)CC(=O)N1CC2(C1)OCc1c2ccc(C2=NO[C@@](c3cc(Cl)c(F)c(Cl)c3)(C(F)(F)F)C2)c1,579.01768,[M-H]-,30.0,test,CS(=O)(=O)CC(=O)N1CC2(C1)OCc1cc(C3=NO[C@@](c4cc(Cl)c(F)c(Cl)c4)(C(F)(F)F)C3)ccc12 +546729,CS(=O)(=O)CC(=O)N1CC2(C1)OCc1c2ccc(C2=NO[C@@](c3cc(Cl)c(F)c(Cl)c3)(C(F)(F)F)C2)c1,579.01768,[M-H]-,20.0,test,CS(=O)(=O)CC(=O)N1CC2(C1)OCc1cc(C3=NO[C@@](c4cc(Cl)c(F)c(Cl)c4)(C(F)(F)F)C3)ccc12 +546730,CS(=O)(=O)CC(=O)N1CC2(C1)OCc1c2ccc(C2=NO[C@@](c3cc(Cl)c(F)c(Cl)c3)(C(F)(F)F)C2)c1,614.99436,[M+Cl]-,20.0,test,CS(=O)(=O)CC(=O)N1CC2(C1)OCc1cc(C3=NO[C@@](c4cc(Cl)c(F)c(Cl)c4)(C(F)(F)F)C3)ccc12 +546731,CS(=O)(=O)CC(=O)N1CC2(C1)OCc1c2ccc(C2=NO[C@@](c3cc(Cl)c(F)c(Cl)c3)(C(F)(F)F)C2)c1,614.99436,[M+Cl]-,20.0,test,CS(=O)(=O)CC(=O)N1CC2(C1)OCc1cc(C3=NO[C@@](c4cc(Cl)c(F)c(Cl)c4)(C(F)(F)F)C3)ccc12 +546732,CS(=O)(=O)CC(=O)N1CC2(C1)OCc1c2ccc(C2=NO[C@@](c3cc(Cl)c(F)c(Cl)c3)(C(F)(F)F)C2)c1,614.99436,[M+Cl]-,15.0,test,CS(=O)(=O)CC(=O)N1CC2(C1)OCc1cc(C3=NO[C@@](c4cc(Cl)c(F)c(Cl)c4)(C(F)(F)F)C3)ccc12 +546733,CS(=O)(=O)CC(=O)N1CC2(C1)OCc1c2ccc(C2=NO[C@@](c3cc(Cl)c(F)c(Cl)c3)(C(F)(F)F)C2)c1,614.99436,[M+Cl]-,20.0,test,CS(=O)(=O)CC(=O)N1CC2(C1)OCc1cc(C3=NO[C@@](c4cc(Cl)c(F)c(Cl)c4)(C(F)(F)F)C3)ccc12 +546734,CS(=O)(=O)CC(=O)N1CC2(C1)OCc1c2ccc(C2=NO[C@@](c3cc(Cl)c(F)c(Cl)c3)(C(F)(F)F)C2)c1,625.02316,[M+FA]-,20.0,test,CS(=O)(=O)CC(=O)N1CC2(C1)OCc1cc(C3=NO[C@@](c4cc(Cl)c(F)c(Cl)c4)(C(F)(F)F)C3)ccc12 +546735,CS(=O)(=O)CC(=O)N1CC2(C1)OCc1c2ccc(C2=NO[C@@](c3cc(Cl)c(F)c(Cl)c3)(C(F)(F)F)C2)c1,625.02316,[M+FA]-,20.0,test,CS(=O)(=O)CC(=O)N1CC2(C1)OCc1cc(C3=NO[C@@](c4cc(Cl)c(F)c(Cl)c4)(C(F)(F)F)C3)ccc12 +546736,CS(=O)(=O)CC(=O)N1CC2(C1)OCc1c2ccc(C2=NO[C@@](c3cc(Cl)c(F)c(Cl)c3)(C(F)(F)F)C2)c1,625.02316,[M+FA]-,60.0,test,CS(=O)(=O)CC(=O)N1CC2(C1)OCc1cc(C3=NO[C@@](c4cc(Cl)c(F)c(Cl)c4)(C(F)(F)F)C3)ccc12 +546737,CS(=O)(=O)CC(=O)N1CC2(C1)OCc1c2ccc(C2=NO[C@@](c3cc(Cl)c(F)c(Cl)c3)(C(F)(F)F)C2)c1,625.02316,[M+FA]-,20.0,test,CS(=O)(=O)CC(=O)N1CC2(C1)OCc1cc(C3=NO[C@@](c4cc(Cl)c(F)c(Cl)c4)(C(F)(F)F)C3)ccc12 +546738,CS(=O)(=O)CC(=O)N1CC2(C1)OCc1c2ccc(C2=NO[C@@](c3cc(Cl)c(F)c(Cl)c3)(C(F)(F)F)C2)c1,625.02316,[M+FA]-,60.0,test,CS(=O)(=O)CC(=O)N1CC2(C1)OCc1cc(C3=NO[C@@](c4cc(Cl)c(F)c(Cl)c4)(C(F)(F)F)C3)ccc12 +546739,CS(=O)(=O)CC(=O)N1CC2(C1)OCc1c2ccc(C2=NO[C@@](c3cc(Cl)c(F)c(Cl)c3)(C(F)(F)F)C2)c1,625.02316,[M+FA]-,20.0,test,CS(=O)(=O)CC(=O)N1CC2(C1)OCc1cc(C3=NO[C@@](c4cc(Cl)c(F)c(Cl)c4)(C(F)(F)F)C3)ccc12 +546740,CCCS(=O)(=O)Nc1c(F)c(C(=O)c2c[nH]c3c2cc(-c2ccc(Cl)cc2)cn3)c(F)cc1,488.06527,[M-H]-,20.0,test,CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F +546741,CCCS(=O)(=O)Nc1c(F)c(C(=O)c2c[nH]c3c2cc(-c2ccc(Cl)cc2)cn3)c(F)cc1,488.06527,[M-H]-,20.0,test,CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F +546742,CCCS(=O)(=O)Nc1c(F)c(C(=O)c2c[nH]c3c2cc(-c2ccc(Cl)cc2)cn3)c(F)cc1,488.06527,[M-H]-,60.0,test,CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F +546743,CCCS(=O)(=O)Nc1c(F)c(C(=O)c2c[nH]c3c2cc(-c2ccc(Cl)cc2)cn3)c(F)cc1,488.06527,[M-H]-,20.0,test,CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F +546744,CCCS(=O)(=O)Nc1c(F)c(C(=O)c2c[nH]c3c2cc(-c2ccc(Cl)cc2)cn3)c(F)cc1,488.06527,[M-H]-,45.0,test,CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F +546745,CCCS(=O)(=O)Nc1c(F)c(C(=O)c2c[nH]c3c2cc(-c2ccc(Cl)cc2)cn3)c(F)cc1,488.06527,[M-H]-,60.0,test,CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F +546746,CCCS(=O)(=O)Nc1c(F)c(C(=O)c2c[nH]c3c2cc(-c2ccc(Cl)cc2)cn3)c(F)cc1,488.06527,[M-H]-,20.0,test,CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F +546747,CCCS(=O)(=O)Nc1c(F)c(C(=O)c2c[nH]c3c2cc(-c2ccc(Cl)cc2)cn3)c(F)cc1,488.06527,[M-H]-,45.0,test,CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F +546748,CCCS(=O)(=O)Nc1c(F)c(C(=O)c2c[nH]c3c2cc(-c2ccc(Cl)cc2)cn3)c(F)cc1,490.07982,[M+H]+,20.0,test,CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F +546749,CCCS(=O)(=O)Nc1c(F)c(C(=O)c2c[nH]c3c2cc(-c2ccc(Cl)cc2)cn3)c(F)cc1,490.07982,[M+H]+,20.0,test,CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F +546750,CCCS(=O)(=O)Nc1c(F)c(C(=O)c2c[nH]c3c2cc(-c2ccc(Cl)cc2)cn3)c(F)cc1,490.07982,[M+H]+,60.0,test,CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F +546751,CCCS(=O)(=O)Nc1c(F)c(C(=O)c2c[nH]c3c2cc(-c2ccc(Cl)cc2)cn3)c(F)cc1,490.07982,[M+H]+,20.0,test,CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F +546752,CCCS(=O)(=O)Nc1c(F)c(C(=O)c2c[nH]c3c2cc(-c2ccc(Cl)cc2)cn3)c(F)cc1,490.07982,[M+H]+,45.0,test,CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F +546753,CCCS(=O)(=O)Nc1c(F)c(C(=O)c2c[nH]c3c2cc(-c2ccc(Cl)cc2)cn3)c(F)cc1,490.07982,[M+H]+,60.0,test,CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F +546754,CCCS(=O)(=O)Nc1c(F)c(C(=O)c2c[nH]c3c2cc(-c2ccc(Cl)cc2)cn3)c(F)cc1,490.07982,[M+H]+,20.0,test,CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F +546755,CCCS(=O)(=O)Nc1c(F)c(C(=O)c2c[nH]c3c2cc(-c2ccc(Cl)cc2)cn3)c(F)cc1,490.07982,[M+H]+,45.0,test,CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F +546756,CCCS(=O)(=O)Nc1c(F)c(C(=O)c2c[nH]c3c2cc(-c2ccc(Cl)cc2)cn3)c(F)cc1,488.06527,[M-H]-,20.0,test,CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F +546757,CCCS(=O)(=O)Nc1c(F)c(C(=O)c2c[nH]c3c2cc(-c2ccc(Cl)cc2)cn3)c(F)cc1,488.06527,[M-H]-,20.0,test,CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F +546758,CCCS(=O)(=O)Nc1c(F)c(C(=O)c2c[nH]c3c2cc(-c2ccc(Cl)cc2)cn3)c(F)cc1,488.06527,[M-H]-,60.0,test,CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F +546759,CCCS(=O)(=O)Nc1c(F)c(C(=O)c2c[nH]c3c2cc(-c2ccc(Cl)cc2)cn3)c(F)cc1,488.06527,[M-H]-,20.0,test,CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F +546760,CCCS(=O)(=O)Nc1c(F)c(C(=O)c2c[nH]c3c2cc(-c2ccc(Cl)cc2)cn3)c(F)cc1,488.06527,[M-H]-,45.0,test,CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F +546761,CCCS(=O)(=O)Nc1c(F)c(C(=O)c2c[nH]c3c2cc(-c2ccc(Cl)cc2)cn3)c(F)cc1,488.06527,[M-H]-,60.0,test,CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F +546762,CCCS(=O)(=O)Nc1c(F)c(C(=O)c2c[nH]c3c2cc(-c2ccc(Cl)cc2)cn3)c(F)cc1,488.06527,[M-H]-,20.0,test,CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F +546763,CCCS(=O)(=O)Nc1c(F)c(C(=O)c2c[nH]c3c2cc(-c2ccc(Cl)cc2)cn3)c(F)cc1,488.06527,[M-H]-,45.0,test,CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F +546764,CCCS(=O)(=O)Nc1c(F)c(C(=O)c2c[nH]c3c2cc(-c2ccc(Cl)cc2)cn3)c(F)cc1,490.07982,[M+H]+,20.0,test,CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F +546765,CCCS(=O)(=O)Nc1c(F)c(C(=O)c2c[nH]c3c2cc(-c2ccc(Cl)cc2)cn3)c(F)cc1,490.07982,[M+H]+,20.0,test,CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F +546766,CCCS(=O)(=O)Nc1c(F)c(C(=O)c2c[nH]c3c2cc(-c2ccc(Cl)cc2)cn3)c(F)cc1,490.07982,[M+H]+,60.0,test,CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F +546767,CCCS(=O)(=O)Nc1c(F)c(C(=O)c2c[nH]c3c2cc(-c2ccc(Cl)cc2)cn3)c(F)cc1,490.07982,[M+H]+,20.0,test,CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F +546768,CCCS(=O)(=O)Nc1c(F)c(C(=O)c2c[nH]c3c2cc(-c2ccc(Cl)cc2)cn3)c(F)cc1,490.07982,[M+H]+,45.0,test,CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F +546769,CCCS(=O)(=O)Nc1c(F)c(C(=O)c2c[nH]c3c2cc(-c2ccc(Cl)cc2)cn3)c(F)cc1,490.07982,[M+H]+,60.0,test,CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F +546770,CCCS(=O)(=O)Nc1c(F)c(C(=O)c2c[nH]c3c2cc(-c2ccc(Cl)cc2)cn3)c(F)cc1,490.07982,[M+H]+,20.0,test,CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F +546771,CCCS(=O)(=O)Nc1c(F)c(C(=O)c2c[nH]c3c2cc(-c2ccc(Cl)cc2)cn3)c(F)cc1,490.07982,[M+H]+,45.0,test,CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F +546772,O=C(O)COc1ccccc1C(Nc1ccccn1)c1cc(Cl)c2cccnc2c1O,434.09131,[M-H]-,20.0,test,O=C(O)COc1ccccc1C(Nc1ccccn1)c1cc(Cl)c2cccnc2c1O +546773,O=C(O)COc1ccccc1C(Nc1ccccn1)c1cc(Cl)c2cccnc2c1O,434.09131,[M-H]-,20.0,test,O=C(O)COc1ccccc1C(Nc1ccccn1)c1cc(Cl)c2cccnc2c1O +546774,O=C(O)COc1ccccc1C(Nc1ccccn1)c1cc(Cl)c2cccnc2c1O,434.09131,[M-H]-,60.0,test,O=C(O)COc1ccccc1C(Nc1ccccn1)c1cc(Cl)c2cccnc2c1O +546775,O=C(O)COc1ccccc1C(Nc1ccccn1)c1cc(Cl)c2cccnc2c1O,434.09131,[M-H]-,15.0,test,O=C(O)COc1ccccc1C(Nc1ccccn1)c1cc(Cl)c2cccnc2c1O +546776,O=C(O)COc1ccccc1C(Nc1ccccn1)c1cc(Cl)c2cccnc2c1O,434.09131,[M-H]-,20.0,test,O=C(O)COc1ccccc1C(Nc1ccccn1)c1cc(Cl)c2cccnc2c1O +546777,O=C(O)COc1ccccc1C(Nc1ccccn1)c1cc(Cl)c2cccnc2c1O,436.10586,[M+H]+,20.0,test,O=C(O)COc1ccccc1C(Nc1ccccn1)c1cc(Cl)c2cccnc2c1O +546778,O=C(O)COc1ccccc1C(Nc1ccccn1)c1cc(Cl)c2cccnc2c1O,436.10586,[M+H]+,20.0,test,O=C(O)COc1ccccc1C(Nc1ccccn1)c1cc(Cl)c2cccnc2c1O +546779,O=C(O)COc1ccccc1C(Nc1ccccn1)c1cc(Cl)c2cccnc2c1O,436.10586,[M+H]+,60.0,test,O=C(O)COc1ccccc1C(Nc1ccccn1)c1cc(Cl)c2cccnc2c1O +546780,O=C(O)COc1ccccc1C(Nc1ccccn1)c1cc(Cl)c2cccnc2c1O,436.10586,[M+H]+,15.0,test,O=C(O)COc1ccccc1C(Nc1ccccn1)c1cc(Cl)c2cccnc2c1O +546781,O=C(O)COc1ccccc1C(Nc1ccccn1)c1cc(Cl)c2cccnc2c1O,436.10586,[M+H]+,20.0,test,O=C(O)COc1ccccc1C(Nc1ccccn1)c1cc(Cl)c2cccnc2c1O +546782,Cc1cc(-n2c(=O)c3ccccc3n(Cc3nc(-c4cccs4)no3)c2=O)c(C)cc1,431.11724,[M+H]+,20.0,test,Cc1ccc(C)c(-n2c(=O)c3ccccc3n(Cc3nc(-c4cccs4)no3)c2=O)c1 +546783,Cc1cc(-n2c(=O)c3ccccc3n(Cc3nc(-c4cccs4)no3)c2=O)c(C)cc1,431.11724,[M+H]+,20.0,test,Cc1ccc(C)c(-n2c(=O)c3ccccc3n(Cc3nc(-c4cccs4)no3)c2=O)c1 +546784,Cc1cc(-n2c(=O)c3ccccc3n(Cc3nc(-c4cccs4)no3)c2=O)c(C)cc1,431.11724,[M+H]+,60.0,test,Cc1ccc(C)c(-n2c(=O)c3ccccc3n(Cc3nc(-c4cccs4)no3)c2=O)c1 +546785,Cc1cc(-n2c(=O)c3ccccc3n(Cc3nc(-c4cccs4)no3)c2=O)c(C)cc1,431.11724,[M+H]+,30.0,test,Cc1ccc(C)c(-n2c(=O)c3ccccc3n(Cc3nc(-c4cccs4)no3)c2=O)c1 +546786,Cc1cc(-n2c(=O)c3ccccc3n(Cc3nc(-c4cccs4)no3)c2=O)c(C)cc1,431.11724,[M+H]+,20.0,test,Cc1ccc(C)c(-n2c(=O)c3ccccc3n(Cc3nc(-c4cccs4)no3)c2=O)c1 +546787,O=C(Nc1cc2c(cc1)OCCO2)c1ccc(CNS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1,491.0894,[M-H]-,20.0,test,O=C(Nc1ccc2c(c1)OCCO2)c1ccc(CNS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1 +546788,O=C(Nc1cc2c(cc1)OCCO2)c1ccc(CNS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1,491.0894,[M-H]-,20.0,test,O=C(Nc1ccc2c(c1)OCCO2)c1ccc(CNS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1 +546789,O=C(Nc1cc2c(cc1)OCCO2)c1ccc(CNS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1,491.0894,[M-H]-,60.0,test,O=C(Nc1ccc2c(c1)OCCO2)c1ccc(CNS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1 +546790,O=C(Nc1cc2c(cc1)OCCO2)c1ccc(CNS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1,491.0894,[M-H]-,20.0,test,O=C(Nc1ccc2c(c1)OCCO2)c1ccc(CNS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1 +546791,O=C(Nc1cc2c(cc1)OCCO2)c1ccc(CNS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1,491.0894,[M-H]-,45.0,test,O=C(Nc1ccc2c(c1)OCCO2)c1ccc(CNS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1 +546792,O=C(Nc1cc2c(cc1)OCCO2)c1ccc(CNS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1,493.10395,[M+H]+,20.0,test,O=C(Nc1ccc2c(c1)OCCO2)c1ccc(CNS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1 +546793,O=C(Nc1cc2c(cc1)OCCO2)c1ccc(CNS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1,493.10395,[M+H]+,20.0,test,O=C(Nc1ccc2c(c1)OCCO2)c1ccc(CNS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1 +546794,O=C(Nc1cc2c(cc1)OCCO2)c1ccc(CNS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1,493.10395,[M+H]+,60.0,test,O=C(Nc1ccc2c(c1)OCCO2)c1ccc(CNS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1 +546795,O=C(Nc1cc2c(cc1)OCCO2)c1ccc(CNS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1,493.10395,[M+H]+,20.0,test,O=C(Nc1ccc2c(c1)OCCO2)c1ccc(CNS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1 +546796,O=C(Nc1cc2c(cc1)OCCO2)c1ccc(CNS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1,493.10395,[M+H]+,45.0,test,O=C(Nc1ccc2c(c1)OCCO2)c1ccc(CNS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1 +546797,O=C(Nc1cc2c(cc1)OCCO2)c1ccc(CNS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1,493.10395,[M+H]+,60.0,test,O=C(Nc1ccc2c(c1)OCCO2)c1ccc(CNS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1 +546798,O=C(Nc1cc2c(cc1)OCCO2)c1ccc(CNS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1,493.10395,[M+H]+,20.0,test,O=C(Nc1ccc2c(c1)OCCO2)c1ccc(CNS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1 +546799,O=C(Nc1cc2c(cc1)OCCO2)c1ccc(CNS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1,493.10395,[M+H]+,45.0,test,O=C(Nc1ccc2c(c1)OCCO2)c1ccc(CNS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1 +546800,Cc1c(NC(=O)c2c3ncccn3nc2)ccc(NC(=O)c2nn(C)c3ccccc23)c1,426.1673,[M+H]+,20.0,test,Cc1cc(NC(=O)c2nn(C)c3ccccc23)ccc1NC(=O)c1cnn2cccnc12 +546801,Cc1c(NC(=O)c2c3ncccn3nc2)ccc(NC(=O)c2nn(C)c3ccccc23)c1,426.1673,[M+H]+,20.0,test,Cc1cc(NC(=O)c2nn(C)c3ccccc23)ccc1NC(=O)c1cnn2cccnc12 +546802,Cc1c(NC(=O)c2c3ncccn3nc2)ccc(NC(=O)c2nn(C)c3ccccc23)c1,426.1673,[M+H]+,60.0,test,Cc1cc(NC(=O)c2nn(C)c3ccccc23)ccc1NC(=O)c1cnn2cccnc12 +546803,Cc1c(NC(=O)c2c3ncccn3nc2)ccc(NC(=O)c2nn(C)c3ccccc23)c1,426.1673,[M+H]+,30.0,test,Cc1cc(NC(=O)c2nn(C)c3ccccc23)ccc1NC(=O)c1cnn2cccnc12 +546804,Cc1c(NC(=O)c2c3ncccn3nc2)ccc(NC(=O)c2nn(C)c3ccccc23)c1,426.1673,[M+H]+,20.0,test,Cc1cc(NC(=O)c2nn(C)c3ccccc23)ccc1NC(=O)c1cnn2cccnc12 +546805,Cc1nn(-c2nnc(Nc3ccc(NC(=O)c4c(F)cccc4F)cc3)cc2)c(C)c1C,433.15939,[M-H]-,20.0,test,Cc1nn(-c2ccc(Nc3ccc(NC(=O)c4c(F)cccc4F)cc3)nn2)c(C)c1C +546806,Cc1nn(-c2nnc(Nc3ccc(NC(=O)c4c(F)cccc4F)cc3)cc2)c(C)c1C,433.15939,[M-H]-,20.0,test,Cc1nn(-c2ccc(Nc3ccc(NC(=O)c4c(F)cccc4F)cc3)nn2)c(C)c1C +546807,Cc1nn(-c2nnc(Nc3ccc(NC(=O)c4c(F)cccc4F)cc3)cc2)c(C)c1C,433.15939,[M-H]-,60.0,test,Cc1nn(-c2ccc(Nc3ccc(NC(=O)c4c(F)cccc4F)cc3)nn2)c(C)c1C +546808,Cc1nn(-c2nnc(Nc3ccc(NC(=O)c4c(F)cccc4F)cc3)cc2)c(C)c1C,433.15939,[M-H]-,30.0,test,Cc1nn(-c2ccc(Nc3ccc(NC(=O)c4c(F)cccc4F)cc3)nn2)c(C)c1C +546809,Cc1nn(-c2nnc(Nc3ccc(NC(=O)c4c(F)cccc4F)cc3)cc2)c(C)c1C,433.15939,[M-H]-,20.0,test,Cc1nn(-c2ccc(Nc3ccc(NC(=O)c4c(F)cccc4F)cc3)nn2)c(C)c1C +546810,Cc1nn(-c2nnc(Nc3ccc(NC(=O)c4c(F)cccc4F)cc3)cc2)c(C)c1C,433.15939,[M-H]-,60.0,test,Cc1nn(-c2ccc(Nc3ccc(NC(=O)c4c(F)cccc4F)cc3)nn2)c(C)c1C +546811,Cc1nn(-c2nnc(Nc3ccc(NC(=O)c4c(F)cccc4F)cc3)cc2)c(C)c1C,433.15939,[M-H]-,30.0,test,Cc1nn(-c2ccc(Nc3ccc(NC(=O)c4c(F)cccc4F)cc3)nn2)c(C)c1C +546812,Cc1nn(-c2nnc(Nc3ccc(NC(=O)c4c(F)cccc4F)cc3)cc2)c(C)c1C,433.15939,[M-H]-,20.0,test,Cc1nn(-c2ccc(Nc3ccc(NC(=O)c4c(F)cccc4F)cc3)nn2)c(C)c1C +546813,Cc1nn(-c2nnc(Nc3ccc(NC(=O)c4c(F)cccc4F)cc3)cc2)c(C)c1C,469.13607,[M+Cl]-,20.0,test,Cc1nn(-c2ccc(Nc3ccc(NC(=O)c4c(F)cccc4F)cc3)nn2)c(C)c1C +546814,Cc1nn(-c2nnc(Nc3ccc(NC(=O)c4c(F)cccc4F)cc3)cc2)c(C)c1C,469.13607,[M+Cl]-,20.0,test,Cc1nn(-c2ccc(Nc3ccc(NC(=O)c4c(F)cccc4F)cc3)nn2)c(C)c1C +546815,Cc1nn(-c2nnc(Nc3ccc(NC(=O)c4c(F)cccc4F)cc3)cc2)c(C)c1C,469.13607,[M+Cl]-,60.0,test,Cc1nn(-c2ccc(Nc3ccc(NC(=O)c4c(F)cccc4F)cc3)nn2)c(C)c1C +546816,Cc1nn(-c2nnc(Nc3ccc(NC(=O)c4c(F)cccc4F)cc3)cc2)c(C)c1C,469.13607,[M+Cl]-,15.0,test,Cc1nn(-c2ccc(Nc3ccc(NC(=O)c4c(F)cccc4F)cc3)nn2)c(C)c1C +546817,Cc1nn(-c2nnc(Nc3ccc(NC(=O)c4c(F)cccc4F)cc3)cc2)c(C)c1C,469.13607,[M+Cl]-,20.0,test,Cc1nn(-c2ccc(Nc3ccc(NC(=O)c4c(F)cccc4F)cc3)nn2)c(C)c1C +546818,Cc1nn(-c2nnc(Nc3ccc(NC(=O)c4c(F)cccc4F)cc3)cc2)c(C)c1C,435.17394,[M+H]+,20.0,test,Cc1nn(-c2ccc(Nc3ccc(NC(=O)c4c(F)cccc4F)cc3)nn2)c(C)c1C +546819,Cc1nn(-c2nnc(Nc3ccc(NC(=O)c4c(F)cccc4F)cc3)cc2)c(C)c1C,435.17394,[M+H]+,20.0,test,Cc1nn(-c2ccc(Nc3ccc(NC(=O)c4c(F)cccc4F)cc3)nn2)c(C)c1C +546820,Cc1nn(-c2nnc(Nc3ccc(NC(=O)c4c(F)cccc4F)cc3)cc2)c(C)c1C,435.17394,[M+H]+,60.0,test,Cc1nn(-c2ccc(Nc3ccc(NC(=O)c4c(F)cccc4F)cc3)nn2)c(C)c1C +546821,Cc1nn(-c2nnc(Nc3ccc(NC(=O)c4c(F)cccc4F)cc3)cc2)c(C)c1C,435.17394,[M+H]+,60.0,test,Cc1nn(-c2ccc(Nc3ccc(NC(=O)c4c(F)cccc4F)cc3)nn2)c(C)c1C +546822,Cc1nn(-c2ccc(Nc3ccc(NC(=O)c4c(F)cccc4F)cc3)nn2)c(C)c1C,433.15939,[M-H]-,20.0,test,Cc1nn(-c2ccc(Nc3ccc(NC(=O)c4c(F)cccc4F)cc3)nn2)c(C)c1C +546823,Cc1nn(-c2ccc(Nc3ccc(NC(=O)c4c(F)cccc4F)cc3)nn2)c(C)c1C,433.15939,[M-H]-,20.0,test,Cc1nn(-c2ccc(Nc3ccc(NC(=O)c4c(F)cccc4F)cc3)nn2)c(C)c1C +546824,Cc1nn(-c2ccc(Nc3ccc(NC(=O)c4c(F)cccc4F)cc3)nn2)c(C)c1C,433.15939,[M-H]-,60.0,test,Cc1nn(-c2ccc(Nc3ccc(NC(=O)c4c(F)cccc4F)cc3)nn2)c(C)c1C +546825,Cc1nn(-c2ccc(Nc3ccc(NC(=O)c4c(F)cccc4F)cc3)nn2)c(C)c1C,433.15939,[M-H]-,30.0,test,Cc1nn(-c2ccc(Nc3ccc(NC(=O)c4c(F)cccc4F)cc3)nn2)c(C)c1C +546826,Cc1nn(-c2ccc(Nc3ccc(NC(=O)c4c(F)cccc4F)cc3)nn2)c(C)c1C,433.15939,[M-H]-,20.0,test,Cc1nn(-c2ccc(Nc3ccc(NC(=O)c4c(F)cccc4F)cc3)nn2)c(C)c1C +546827,Cc1nn(-c2ccc(Nc3ccc(NC(=O)c4c(F)cccc4F)cc3)nn2)c(C)c1C,469.13607,[M+Cl]-,20.0,test,Cc1nn(-c2ccc(Nc3ccc(NC(=O)c4c(F)cccc4F)cc3)nn2)c(C)c1C +546828,Cc1nn(-c2ccc(Nc3ccc(NC(=O)c4c(F)cccc4F)cc3)nn2)c(C)c1C,469.13607,[M+Cl]-,20.0,test,Cc1nn(-c2ccc(Nc3ccc(NC(=O)c4c(F)cccc4F)cc3)nn2)c(C)c1C +546829,Cc1nn(-c2ccc(Nc3ccc(NC(=O)c4c(F)cccc4F)cc3)nn2)c(C)c1C,469.13607,[M+Cl]-,60.0,test,Cc1nn(-c2ccc(Nc3ccc(NC(=O)c4c(F)cccc4F)cc3)nn2)c(C)c1C +546830,Cc1nn(-c2ccc(Nc3ccc(NC(=O)c4c(F)cccc4F)cc3)nn2)c(C)c1C,469.13607,[M+Cl]-,15.0,test,Cc1nn(-c2ccc(Nc3ccc(NC(=O)c4c(F)cccc4F)cc3)nn2)c(C)c1C +546831,Cc1nn(-c2ccc(Nc3ccc(NC(=O)c4c(F)cccc4F)cc3)nn2)c(C)c1C,469.13607,[M+Cl]-,20.0,test,Cc1nn(-c2ccc(Nc3ccc(NC(=O)c4c(F)cccc4F)cc3)nn2)c(C)c1C +546832,Cc1nn(-c2ccc(Nc3ccc(NC(=O)c4c(F)cccc4F)cc3)nn2)c(C)c1C,435.17394,[M+H]+,20.0,test,Cc1nn(-c2ccc(Nc3ccc(NC(=O)c4c(F)cccc4F)cc3)nn2)c(C)c1C +546833,Cc1nn(-c2ccc(Nc3ccc(NC(=O)c4c(F)cccc4F)cc3)nn2)c(C)c1C,435.17394,[M+H]+,20.0,test,Cc1nn(-c2ccc(Nc3ccc(NC(=O)c4c(F)cccc4F)cc3)nn2)c(C)c1C +546834,Cc1nn(-c2ccc(Nc3ccc(NC(=O)c4c(F)cccc4F)cc3)nn2)c(C)c1C,435.17394,[M+H]+,60.0,test,Cc1nn(-c2ccc(Nc3ccc(NC(=O)c4c(F)cccc4F)cc3)nn2)c(C)c1C +546835,Cc1nn(-c2ccc(Nc3ccc(NC(=O)c4c(F)cccc4F)cc3)nn2)c(C)c1C,435.17394,[M+H]+,20.0,test,Cc1nn(-c2ccc(Nc3ccc(NC(=O)c4c(F)cccc4F)cc3)nn2)c(C)c1C +546836,Cc1nn(-c2ccc(Nc3ccc(NC(=O)c4c(F)cccc4F)cc3)nn2)c(C)c1C,435.17394,[M+H]+,60.0,test,Cc1nn(-c2ccc(Nc3ccc(NC(=O)c4c(F)cccc4F)cc3)nn2)c(C)c1C +546837,Cc1nn(-c2ccc(Nc3ccc(NC(=O)c4c(F)cccc4F)cc3)nn2)c(C)c1C,435.17394,[M+H]+,20.0,test,Cc1nn(-c2ccc(Nc3ccc(NC(=O)c4c(F)cccc4F)cc3)nn2)c(C)c1C +546838,O=C(Nc1nnccc1)N1CCC(=Cc2cc(Oc3ncc(C(F)(F)F)cc3)ccc2)CC1,456.16419,[M+H]+,20.0,test,O=C(Nc1cccnn1)N1CCC(=Cc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)CC1 +546839,O=C(Nc1nnccc1)N1CCC(=Cc2cc(Oc3ncc(C(F)(F)F)cc3)ccc2)CC1,456.16419,[M+H]+,20.0,test,O=C(Nc1cccnn1)N1CCC(=Cc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)CC1 +546840,O=C(Nc1nnccc1)N1CCC(=Cc2cc(Oc3ncc(C(F)(F)F)cc3)ccc2)CC1,456.16419,[M+H]+,60.0,test,O=C(Nc1cccnn1)N1CCC(=Cc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)CC1 +546841,O=C(Nc1nnccc1)N1CCC(=Cc2cc(Oc3ncc(C(F)(F)F)cc3)ccc2)CC1,456.16419,[M+H]+,30.0,test,O=C(Nc1cccnn1)N1CCC(=Cc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)CC1 +546842,O=C(Nc1nnccc1)N1CCC(=Cc2cc(Oc3ncc(C(F)(F)F)cc3)ccc2)CC1,456.16419,[M+H]+,20.0,test,O=C(Nc1cccnn1)N1CCC(=Cc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)CC1 +546843,O=C(Nc1nnccc1)N1CCC(=Cc2cc(Oc3ncc(C(F)(F)F)cc3)ccc2)CC1,456.16419,[M+H]+,60.0,test,O=C(Nc1cccnn1)N1CCC(=Cc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)CC1 +546844,O=C(Nc1nnccc1)N1CCC(=Cc2cc(Oc3ncc(C(F)(F)F)cc3)ccc2)CC1,456.16419,[M+H]+,30.0,test,O=C(Nc1cccnn1)N1CCC(=Cc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)CC1 +546845,O=C(Nc1nnccc1)N1CCC(=Cc2cc(Oc3ncc(C(F)(F)F)cc3)ccc2)CC1,456.16419,[M+H]+,20.0,test,O=C(Nc1cccnn1)N1CCC(=Cc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)CC1 +546846,O=C(NCCCn1nc(-c2ccncc2)ccc1=O)c1ccc2ccccc2c1,429.15683,[M+FA]-,20.0,test,O=C(NCCCn1nc(-c2ccncc2)ccc1=O)c1ccc2ccccc2c1 +546847,O=C(NCCCn1nc(-c2ccncc2)ccc1=O)c1ccc2ccccc2c1,429.15683,[M+FA]-,20.0,test,O=C(NCCCn1nc(-c2ccncc2)ccc1=O)c1ccc2ccccc2c1 +546848,O=C(NCCCn1nc(-c2ccncc2)ccc1=O)c1ccc2ccccc2c1,429.15683,[M+FA]-,60.0,test,O=C(NCCCn1nc(-c2ccncc2)ccc1=O)c1ccc2ccccc2c1 +546849,O=C(NCCCn1nc(-c2ccncc2)ccc1=O)c1ccc2ccccc2c1,429.15683,[M+FA]-,15.0,test,O=C(NCCCn1nc(-c2ccncc2)ccc1=O)c1ccc2ccccc2c1 +546850,O=C(NCCCn1nc(-c2ccncc2)ccc1=O)c1ccc2ccccc2c1,429.15683,[M+FA]-,20.0,test,O=C(NCCCn1nc(-c2ccncc2)ccc1=O)c1ccc2ccccc2c1 +546851,O=C(NCCCn1nc(-c2ccncc2)ccc1=O)c1ccc2ccccc2c1,385.1659,[M+H]+,20.0,test,O=C(NCCCn1nc(-c2ccncc2)ccc1=O)c1ccc2ccccc2c1 +546852,O=C(NCCCn1nc(-c2ccncc2)ccc1=O)c1ccc2ccccc2c1,385.1659,[M+H]+,20.0,test,O=C(NCCCn1nc(-c2ccncc2)ccc1=O)c1ccc2ccccc2c1 +546853,O=C(NCCCn1nc(-c2ccncc2)ccc1=O)c1ccc2ccccc2c1,385.1659,[M+H]+,60.0,test,O=C(NCCCn1nc(-c2ccncc2)ccc1=O)c1ccc2ccccc2c1 +546854,O=C(NCCCn1nc(-c2ccncc2)ccc1=O)c1ccc2ccccc2c1,385.1659,[M+H]+,30.0,test,O=C(NCCCn1nc(-c2ccncc2)ccc1=O)c1ccc2ccccc2c1 +546855,O=C(NCCCn1nc(-c2ccncc2)ccc1=O)c1ccc2ccccc2c1,385.1659,[M+H]+,20.0,test,O=C(NCCCn1nc(-c2ccncc2)ccc1=O)c1ccc2ccccc2c1 +546856,O=C(NCCCn1nc(-c2ccncc2)ccc1=O)c1ccc2ccccc2c1,385.1659,[M+H]+,30.0,test,O=C(NCCCn1nc(-c2ccncc2)ccc1=O)c1ccc2ccccc2c1 +546857,O=C(NCCCn1nc(-c2ccncc2)ccc1=O)c1ccc2ccccc2c1,385.1659,[M+H]+,20.0,test,O=C(NCCCn1nc(-c2ccncc2)ccc1=O)c1ccc2ccccc2c1 +546858,O=C(NCCCn1nc(-c2ccncc2)ccc1=O)c1ccc2ccccc2c1,385.1659,[M+H]+,60.0,test,O=C(NCCCn1nc(-c2ccncc2)ccc1=O)c1ccc2ccccc2c1 +546859,CCCCOc1ccc(-c2ccc(=O)n(Cc3nc(-c4ccccc4Br)no3)n2)cc1,481.08698,[M+H]+,20.0,test,CCCCOc1ccc(-c2ccc(=O)n(Cc3nc(-c4ccccc4Br)no3)n2)cc1 +546860,CCCCOc1ccc(-c2ccc(=O)n(Cc3nc(-c4ccccc4Br)no3)n2)cc1,481.08698,[M+H]+,20.0,test,CCCCOc1ccc(-c2ccc(=O)n(Cc3nc(-c4ccccc4Br)no3)n2)cc1 +546861,CCCCOc1ccc(-c2ccc(=O)n(Cc3nc(-c4ccccc4Br)no3)n2)cc1,481.08698,[M+H]+,60.0,test,CCCCOc1ccc(-c2ccc(=O)n(Cc3nc(-c4ccccc4Br)no3)n2)cc1 +546862,CCCCOc1ccc(-c2ccc(=O)n(Cc3nc(-c4ccccc4Br)no3)n2)cc1,481.08698,[M+H]+,30.0,test,CCCCOc1ccc(-c2ccc(=O)n(Cc3nc(-c4ccccc4Br)no3)n2)cc1 +546863,CCCCOc1ccc(-c2ccc(=O)n(Cc3nc(-c4ccccc4Br)no3)n2)cc1,481.08698,[M+H]+,20.0,test,CCCCOc1ccc(-c2ccc(=O)n(Cc3nc(-c4ccccc4Br)no3)n2)cc1 +546864,CCCCOc1ccc(-c2ccc(=O)n(Cc3nc(-c4ccccc4Br)no3)n2)cc1,481.08698,[M+H]+,30.0,test,CCCCOc1ccc(-c2ccc(=O)n(Cc3nc(-c4ccccc4Br)no3)n2)cc1 +546865,CCCCOc1ccc(-c2ccc(=O)n(Cc3nc(-c4ccccc4Br)no3)n2)cc1,481.08698,[M+H]+,20.0,test,CCCCOc1ccc(-c2ccc(=O)n(Cc3nc(-c4ccccc4Br)no3)n2)cc1 +546866,CCCCOc1ccc(-c2ccc(=O)n(Cc3nc(-c4ccccc4Br)no3)n2)cc1,481.08698,[M+H]+,60.0,test,CCCCOc1ccc(-c2ccc(=O)n(Cc3nc(-c4ccccc4Br)no3)n2)cc1 +546867,O=C(C(c1ccccc1)c1ccccc1)N1CCC(Oc2ccncc2Cl)C1,437.12736,[M+FA]-,20.0,test,O=C(C(c1ccccc1)c1ccccc1)N1CCC(Oc2ccncc2Cl)C1 +546868,O=C(C(c1ccccc1)c1ccccc1)N1CCC(Oc2ccncc2Cl)C1,437.12736,[M+FA]-,15.0,test,O=C(C(c1ccccc1)c1ccccc1)N1CCC(Oc2ccncc2Cl)C1 +546869,O=C(C(c1ccccc1)c1ccccc1)N1CCC(Oc2ccncc2Cl)C1,437.12736,[M+FA]-,60.0,test,O=C(C(c1ccccc1)c1ccccc1)N1CCC(Oc2ccncc2Cl)C1 +546870,O=C(C(c1ccccc1)c1ccccc1)N1CCC(Oc2ccncc2Cl)C1,393.13643,[M+H]+,20.0,test,O=C(C(c1ccccc1)c1ccccc1)N1CCC(Oc2ccncc2Cl)C1 +546871,O=C(C(c1ccccc1)c1ccccc1)N1CCC(Oc2ccncc2Cl)C1,393.13643,[M+H]+,20.0,test,O=C(C(c1ccccc1)c1ccccc1)N1CCC(Oc2ccncc2Cl)C1 +546872,O=C(C(c1ccccc1)c1ccccc1)N1CCC(Oc2ccncc2Cl)C1,393.13643,[M+H]+,30.0,test,O=C(C(c1ccccc1)c1ccccc1)N1CCC(Oc2ccncc2Cl)C1 +546873,O=C(C(c1ccccc1)c1ccccc1)N1CCC(Oc2ccncc2Cl)C1,393.13643,[M+H]+,60.0,test,O=C(C(c1ccccc1)c1ccccc1)N1CCC(Oc2ccncc2Cl)C1 +546874,O=C(C(c1ccccc1)c1ccccc1)N1CCC(Oc2ccncc2Cl)C1,393.13643,[M+H]+,15.0,test,O=C(C(c1ccccc1)c1ccccc1)N1CCC(Oc2ccncc2Cl)C1 +546875,O=C(C(c1ccccc1)c1ccccc1)N1CCC(Oc2ccncc2Cl)C1,393.13643,[M+H]+,20.0,test,O=C(C(c1ccccc1)c1ccccc1)N1CCC(Oc2ccncc2Cl)C1 +546876,O=C(C(c1ccccc1)c1ccccc1)N1CCC(Oc2ccncc2Cl)C1,393.13643,[M+H]+,60.0,test,O=C(C(c1ccccc1)c1ccccc1)N1CCC(Oc2ccncc2Cl)C1 +546877,O=C(C(c1ccccc1)c1ccccc1)N1CCC(Oc2ccncc2Cl)C1,393.13643,[M+H]+,20.0,test,O=C(C(c1ccccc1)c1ccccc1)N1CCC(Oc2ccncc2Cl)C1 +546878,COc1cccc(C=NNC(=O)COc2ccc(Cl)cc2)c1OCc1ccccc1,423.11171,[M-H]-,20.0,test,COc1cccc(C=NNC(=O)COc2ccc(Cl)cc2)c1OCc1ccccc1 +546879,COc1cccc(C=NNC(=O)COc2ccc(Cl)cc2)c1OCc1ccccc1,423.11171,[M-H]-,20.0,test,COc1cccc(C=NNC(=O)COc2ccc(Cl)cc2)c1OCc1ccccc1 +546880,COc1cccc(C=NNC(=O)COc2ccc(Cl)cc2)c1OCc1ccccc1,423.11171,[M-H]-,60.0,test,COc1cccc(C=NNC(=O)COc2ccc(Cl)cc2)c1OCc1ccccc1 +546881,COc1cccc(C=NNC(=O)COc2ccc(Cl)cc2)c1OCc1ccccc1,423.11171,[M-H]-,30.0,test,COc1cccc(C=NNC(=O)COc2ccc(Cl)cc2)c1OCc1ccccc1 +546882,COc1cccc(C=NNC(=O)COc2ccc(Cl)cc2)c1OCc1ccccc1,423.11171,[M-H]-,20.0,test,COc1cccc(C=NNC(=O)COc2ccc(Cl)cc2)c1OCc1ccccc1 +546883,COc1cccc(C=NNC(=O)COc2ccc(Cl)cc2)c1OCc1ccccc1,423.11171,[M-H]-,30.0,test,COc1cccc(C=NNC(=O)COc2ccc(Cl)cc2)c1OCc1ccccc1 +546884,COc1cccc(C=NNC(=O)COc2ccc(Cl)cc2)c1OCc1ccccc1,423.11171,[M-H]-,20.0,test,COc1cccc(C=NNC(=O)COc2ccc(Cl)cc2)c1OCc1ccccc1 +546885,COc1cccc(C=NNC(=O)COc2ccc(Cl)cc2)c1OCc1ccccc1,425.12626,[M+H]+,20.0,test,COc1cccc(C=NNC(=O)COc2ccc(Cl)cc2)c1OCc1ccccc1 +546886,COc1cccc(C=NNC(=O)COc2ccc(Cl)cc2)c1OCc1ccccc1,425.12626,[M+H]+,20.0,test,COc1cccc(C=NNC(=O)COc2ccc(Cl)cc2)c1OCc1ccccc1 +546887,COc1cccc(C=NNC(=O)COc2ccc(Cl)cc2)c1OCc1ccccc1,425.12626,[M+H]+,60.0,test,COc1cccc(C=NNC(=O)COc2ccc(Cl)cc2)c1OCc1ccccc1 +546888,COc1cccc(C=NNC(=O)COc2ccc(Cl)cc2)c1OCc1ccccc1,425.12626,[M+H]+,30.0,test,COc1cccc(C=NNC(=O)COc2ccc(Cl)cc2)c1OCc1ccccc1 +546889,COc1cccc(C=NNC(=O)COc2ccc(Cl)cc2)c1OCc1ccccc1,425.12626,[M+H]+,20.0,test,COc1cccc(C=NNC(=O)COc2ccc(Cl)cc2)c1OCc1ccccc1 +546890,COc1cccc(C=NNC(=O)COc2ccc(Cl)cc2)c1OCc1ccccc1,425.12626,[M+H]+,60.0,test,COc1cccc(C=NNC(=O)COc2ccc(Cl)cc2)c1OCc1ccccc1 +546891,COc1cccc(C=NNC(=O)COc2ccc(Cl)cc2)c1OCc1ccccc1,425.12626,[M+H]+,30.0,test,COc1cccc(C=NNC(=O)COc2ccc(Cl)cc2)c1OCc1ccccc1 +546892,COc1cccc(C=NNC(=O)COc2ccc(Cl)cc2)c1OCc1ccccc1,425.12626,[M+H]+,20.0,test,COc1cccc(C=NNC(=O)COc2ccc(Cl)cc2)c1OCc1ccccc1 +546893,O=C(c1cc(=O)c(OCc2ccccc2)co1)N1CCN(c2cccc(Cl)c2)CC1,425.12626,[M+H]+,20.0,test,O=C(c1cc(=O)c(OCc2ccccc2)co1)N1CCN(c2cccc(Cl)c2)CC1 +546894,O=C(c1cc(=O)c(OCc2ccccc2)co1)N1CCN(c2cccc(Cl)c2)CC1,425.12626,[M+H]+,20.0,test,O=C(c1cc(=O)c(OCc2ccccc2)co1)N1CCN(c2cccc(Cl)c2)CC1 +546895,O=C(c1cc(=O)c(OCc2ccccc2)co1)N1CCN(c2cccc(Cl)c2)CC1,425.12626,[M+H]+,30.0,test,O=C(c1cc(=O)c(OCc2ccccc2)co1)N1CCN(c2cccc(Cl)c2)CC1 +546896,O=C(c1cc(=O)c(OCc2ccccc2)co1)N1CCN(c2cccc(Cl)c2)CC1,425.12626,[M+H]+,60.0,test,O=C(c1cc(=O)c(OCc2ccccc2)co1)N1CCN(c2cccc(Cl)c2)CC1 +546897,O=C(c1cc(=O)c(OCc2ccccc2)co1)N1CCN(c2cccc(Cl)c2)CC1,425.12626,[M+H]+,15.0,test,O=C(c1cc(=O)c(OCc2ccccc2)co1)N1CCN(c2cccc(Cl)c2)CC1 +546898,O=C(c1cc(=O)c(OCc2ccccc2)co1)N1CCN(c2cccc(Cl)c2)CC1,425.12626,[M+H]+,20.0,test,O=C(c1cc(=O)c(OCc2ccccc2)co1)N1CCN(c2cccc(Cl)c2)CC1 +546899,O=C(c1cc(=O)c(OCc2ccccc2)co1)N1CCN(c2cccc(Cl)c2)CC1,425.12626,[M+H]+,60.0,test,O=C(c1cc(=O)c(OCc2ccccc2)co1)N1CCN(c2cccc(Cl)c2)CC1 +546900,O=C(c1cc(=O)c(OCc2ccccc2)co1)N1CCN(c2cccc(Cl)c2)CC1,425.12626,[M+H]+,20.0,test,O=C(c1cc(=O)c(OCc2ccccc2)co1)N1CCN(c2cccc(Cl)c2)CC1 +546901,COCCOc1nc(-c2cnc(Cl)cc2)nc2c1CN(C(=O)c1c3ccccn3cn1)CC2,465.14364,[M+H]+,20.0,test,COCCOc1nc(-c2ccc(Cl)nc2)nc2c1CN(C(=O)c1ncn3ccccc13)CC2 +546902,COCCOc1nc(-c2cnc(Cl)cc2)nc2c1CN(C(=O)c1c3ccccn3cn1)CC2,465.14364,[M+H]+,20.0,test,COCCOc1nc(-c2ccc(Cl)nc2)nc2c1CN(C(=O)c1ncn3ccccc13)CC2 +546903,COCCOc1nc(-c2cnc(Cl)cc2)nc2c1CN(C(=O)c1c3ccccn3cn1)CC2,465.14364,[M+H]+,60.0,test,COCCOc1nc(-c2ccc(Cl)nc2)nc2c1CN(C(=O)c1ncn3ccccc13)CC2 +546904,COCCOc1nc(-c2cnc(Cl)cc2)nc2c1CN(C(=O)c1c3ccccn3cn1)CC2,465.14364,[M+H]+,30.0,test,COCCOc1nc(-c2ccc(Cl)nc2)nc2c1CN(C(=O)c1ncn3ccccc13)CC2 +546905,COCCOc1nc(-c2cnc(Cl)cc2)nc2c1CN(C(=O)c1c3ccccn3cn1)CC2,465.14364,[M+H]+,20.0,test,COCCOc1nc(-c2ccc(Cl)nc2)nc2c1CN(C(=O)c1ncn3ccccc13)CC2 +546906,COCCOc1nc(-c2cnc(Cl)cc2)nc2c1CN(C(=O)c1c3ccccn3cn1)CC2,465.14364,[M+H]+,30.0,test,COCCOc1nc(-c2ccc(Cl)nc2)nc2c1CN(C(=O)c1ncn3ccccc13)CC2 +546907,COCCOc1nc(-c2cnc(Cl)cc2)nc2c1CN(C(=O)c1c3ccccn3cn1)CC2,465.14364,[M+H]+,30.0,test,COCCOc1nc(-c2ccc(Cl)nc2)nc2c1CN(C(=O)c1ncn3ccccc13)CC2 +546908,COCCOc1nc(-c2cnc(Cl)cc2)nc2c1CN(C(=O)c1c3ccccn3cn1)CC2,465.14364,[M+H]+,20.0,test,COCCOc1nc(-c2ccc(Cl)nc2)nc2c1CN(C(=O)c1ncn3ccccc13)CC2 +546909,COCCOc1nc(-c2cnc(Cl)cc2)nc2c1CN(C(=O)c1c3ccccn3cn1)CC2,465.14364,[M+H]+,60.0,test,COCCOc1nc(-c2ccc(Cl)nc2)nc2c1CN(C(=O)c1ncn3ccccc13)CC2 +546910,COCCOc1nc(-c2cnc(Cl)cc2)nc2c1CN(C(=O)c1c3ccccn3cn1)CC2,465.14364,[M+H]+,30.0,test,COCCOc1nc(-c2ccc(Cl)nc2)nc2c1CN(C(=O)c1ncn3ccccc13)CC2 +546911,COCCOc1nc(-c2cnc(Cl)cc2)nc2c1CN(C(=O)c1c3ccccn3cn1)CC2,465.14364,[M+H]+,20.0,test,COCCOc1nc(-c2ccc(Cl)nc2)nc2c1CN(C(=O)c1ncn3ccccc13)CC2 +546912,COCCOc1nc(-c2cnc(Cl)cc2)nc2c1CN(C(=O)c1c3ccccn3cn1)CC2,465.14364,[M+H]+,20.0,test,COCCOc1nc(-c2ccc(Cl)nc2)nc2c1CN(C(=O)c1ncn3ccccc13)CC2 +546913,COCCOc1nc(-c2cnc(Cl)cc2)nc2c1CN(C(=O)c1c3ccccn3cn1)CC2,465.14364,[M+H]+,60.0,test,COCCOc1nc(-c2ccc(Cl)nc2)nc2c1CN(C(=O)c1ncn3ccccc13)CC2 +546914,COCCOc1nc(-c2cnc(Cl)cc2)nc2c1CN(C(=O)c1c3ccccn3cn1)CC2,465.14364,[M+H]+,30.0,test,COCCOc1nc(-c2ccc(Cl)nc2)nc2c1CN(C(=O)c1ncn3ccccc13)CC2 +546915,COCCOc1nc(-c2cnc(Cl)cc2)nc2c1CN(C(=O)c1c3ccccn3cn1)CC2,465.14364,[M+H]+,20.0,test,COCCOc1nc(-c2ccc(Cl)nc2)nc2c1CN(C(=O)c1ncn3ccccc13)CC2 +546916,Cc1ccc(-c2c(COc3ccc(CCC(=O)O)cc3)cc(F)cc2)cc1,363.1402,[M-H]-,20.0,test,Cc1ccc(-c2ccc(F)cc2COc2ccc(CCC(=O)O)cc2)cc1 +546917,Cc1ccc(-c2c(COc3ccc(CCC(=O)O)cc3)cc(F)cc2)cc1,363.1402,[M-H]-,20.0,test,Cc1ccc(-c2ccc(F)cc2COc2ccc(CCC(=O)O)cc2)cc1 +546918,Cc1ccc(-c2c(COc3ccc(CCC(=O)O)cc3)cc(F)cc2)cc1,363.1402,[M-H]-,60.0,test,Cc1ccc(-c2ccc(F)cc2COc2ccc(CCC(=O)O)cc2)cc1 +546919,Cc1ccc(-c2c(COc3ccc(CCC(=O)O)cc3)cc(F)cc2)cc1,363.1402,[M-H]-,30.0,test,Cc1ccc(-c2ccc(F)cc2COc2ccc(CCC(=O)O)cc2)cc1 +546920,Cc1ccc(-c2c(COc3ccc(CCC(=O)O)cc3)cc(F)cc2)cc1,363.1402,[M-H]-,20.0,test,Cc1ccc(-c2ccc(F)cc2COc2ccc(CCC(=O)O)cc2)cc1 +546921,O=C(O)C[C@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21,406.11185,[M-H]-,20.0,test,O=C(O)C[C@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 +546922,O=C(O)C[C@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21,406.11185,[M-H]-,20.0,test,O=C(O)C[C@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 +546923,O=C(O)C[C@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21,406.11185,[M-H]-,60.0,test,O=C(O)C[C@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 +546924,O=C(O)C[C@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21,406.11185,[M-H]-,30.0,test,O=C(O)C[C@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 +546925,O=C(O)C[C@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21,406.11185,[M-H]-,20.0,test,O=C(O)C[C@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 +546926,Cc1cc(C)cc(Oc2ccc(NC(=O)C3C4CC5C(OC(=O)C53)C4Br)cc2)c1,500.07142,[M+FA]-,20.0,test,Cc1cc(C)cc(Oc2ccc(NC(=O)C3C4CC5C(OC(=O)C53)C4Br)cc2)c1 +546927,Cc1cc(C)cc(Oc2ccc(NC(=O)C3C4CC5C(OC(=O)C53)C4Br)cc2)c1,500.07142,[M+FA]-,60.0,test,Cc1cc(C)cc(Oc2ccc(NC(=O)C3C4CC5C(OC(=O)C53)C4Br)cc2)c1 +546928,Cc1cc(C)cc(Oc2ccc(NC(=O)C3C4CC5C(OC(=O)C53)C4Br)cc2)c1,500.07142,[M+FA]-,15.0,test,Cc1cc(C)cc(Oc2ccc(NC(=O)C3C4CC5C(OC(=O)C53)C4Br)cc2)c1 +546929,Cc1cc(C)cc(Oc2ccc(NC(=O)C3C4CC5C(OC(=O)C53)C4Br)cc2)c1,500.07142,[M+FA]-,20.0,test,Cc1cc(C)cc(Oc2ccc(NC(=O)C3C4CC5C(OC(=O)C53)C4Br)cc2)c1 +546930,Cc1cc(C)cc(Oc2ccc(NC(=O)C3C4CC5C(OC(=O)C53)C4Br)cc2)c1,456.0805,[M+H]+,20.0,test,Cc1cc(C)cc(Oc2ccc(NC(=O)C3C4CC5C(OC(=O)C53)C4Br)cc2)c1 +546931,Cc1cc(C)cc(Oc2ccc(NC(=O)C3C4CC5C(OC(=O)C53)C4Br)cc2)c1,456.0805,[M+H]+,20.0,test,Cc1cc(C)cc(Oc2ccc(NC(=O)C3C4CC5C(OC(=O)C53)C4Br)cc2)c1 +546932,Cc1cc(C)cc(Oc2ccc(NC(=O)C3C4CC5C(OC(=O)C53)C4Br)cc2)c1,456.0805,[M+H]+,60.0,test,Cc1cc(C)cc(Oc2ccc(NC(=O)C3C4CC5C(OC(=O)C53)C4Br)cc2)c1 +546933,Cc1cc(C)cc(Oc2ccc(NC(=O)C3C4CC5C(OC(=O)C53)C4Br)cc2)c1,456.0805,[M+H]+,20.0,test,Cc1cc(C)cc(Oc2ccc(NC(=O)C3C4CC5C(OC(=O)C53)C4Br)cc2)c1 +546934,Cc1cc(C)cc(Oc2ccc(NC(=O)C3C4CC5C(OC(=O)C53)C4Br)cc2)c1,456.0805,[M+H]+,45.0,test,Cc1cc(C)cc(Oc2ccc(NC(=O)C3C4CC5C(OC(=O)C53)C4Br)cc2)c1 +546935,C/C(CC(=O)Nc1cccc(Cl)c1C)=N\NC(=O)COc1ccc2ccccc2c1,422.12769,[M-H]-,20.0,test,C/C(CC(=O)Nc1cccc(Cl)c1C)=N\NC(=O)COc1ccc2ccccc2c1 +546936,C/C(CC(=O)Nc1cccc(Cl)c1C)=N\NC(=O)COc1ccc2ccccc2c1,422.12769,[M-H]-,20.0,test,C/C(CC(=O)Nc1cccc(Cl)c1C)=N\NC(=O)COc1ccc2ccccc2c1 +546937,C/C(CC(=O)Nc1cccc(Cl)c1C)=N\NC(=O)COc1ccc2ccccc2c1,422.12769,[M-H]-,60.0,test,C/C(CC(=O)Nc1cccc(Cl)c1C)=N\NC(=O)COc1ccc2ccccc2c1 +546938,C/C(CC(=O)Nc1cccc(Cl)c1C)=N\NC(=O)COc1ccc2ccccc2c1,422.12769,[M-H]-,15.0,test,C/C(CC(=O)Nc1cccc(Cl)c1C)=N\NC(=O)COc1ccc2ccccc2c1 +546939,C/C(CC(=O)Nc1cccc(Cl)c1C)=N\NC(=O)COc1ccc2ccccc2c1,422.12769,[M-H]-,20.0,test,C/C(CC(=O)Nc1cccc(Cl)c1C)=N\NC(=O)COc1ccc2ccccc2c1 +546940,C/C(CC(=O)Nc1cccc(Cl)c1C)=N\NC(=O)COc1ccc2ccccc2c1,424.14225,[M+H]+,20.0,test,C/C(CC(=O)Nc1cccc(Cl)c1C)=N\NC(=O)COc1ccc2ccccc2c1 +546941,C/C(CC(=O)Nc1cccc(Cl)c1C)=N\NC(=O)COc1ccc2ccccc2c1,424.14225,[M+H]+,20.0,test,C/C(CC(=O)Nc1cccc(Cl)c1C)=N\NC(=O)COc1ccc2ccccc2c1 +546942,C/C(CC(=O)Nc1cccc(Cl)c1C)=N\NC(=O)COc1ccc2ccccc2c1,424.14225,[M+H]+,60.0,test,C/C(CC(=O)Nc1cccc(Cl)c1C)=N\NC(=O)COc1ccc2ccccc2c1 +546943,C/C(CC(=O)Nc1cccc(Cl)c1C)=N\NC(=O)COc1ccc2ccccc2c1,424.14225,[M+H]+,15.0,test,C/C(CC(=O)Nc1cccc(Cl)c1C)=N\NC(=O)COc1ccc2ccccc2c1 +546944,C/C(CC(=O)Nc1cccc(Cl)c1C)=N\NC(=O)COc1ccc2ccccc2c1,424.14225,[M+H]+,20.0,test,C/C(CC(=O)Nc1cccc(Cl)c1C)=N\NC(=O)COc1ccc2ccccc2c1 +546945,O=C(O)CC1CCC(c2ccc(NC(=O)c3nnc(Nc4cc(F)c(F)cc4)o3)cc2)CC1,455.15364,[M-H]-,20.0,test,O=C(O)CC1CCC(c2ccc(NC(=O)c3nnc(Nc4ccc(F)c(F)c4)o3)cc2)CC1 +546946,O=C(O)CC1CCC(c2ccc(NC(=O)c3nnc(Nc4cc(F)c(F)cc4)o3)cc2)CC1,455.15364,[M-H]-,20.0,test,O=C(O)CC1CCC(c2ccc(NC(=O)c3nnc(Nc4ccc(F)c(F)c4)o3)cc2)CC1 +546947,O=C(O)CC1CCC(c2ccc(NC(=O)c3nnc(Nc4cc(F)c(F)cc4)o3)cc2)CC1,455.15364,[M-H]-,60.0,test,O=C(O)CC1CCC(c2ccc(NC(=O)c3nnc(Nc4ccc(F)c(F)c4)o3)cc2)CC1 +546948,O=C(O)CC1CCC(c2ccc(NC(=O)c3nnc(Nc4cc(F)c(F)cc4)o3)cc2)CC1,455.15364,[M-H]-,30.0,test,O=C(O)CC1CCC(c2ccc(NC(=O)c3nnc(Nc4ccc(F)c(F)c4)o3)cc2)CC1 +546949,O=C(O)CC1CCC(c2ccc(NC(=O)c3nnc(Nc4cc(F)c(F)cc4)o3)cc2)CC1,455.15364,[M-H]-,20.0,test,O=C(O)CC1CCC(c2ccc(NC(=O)c3nnc(Nc4ccc(F)c(F)c4)o3)cc2)CC1 +546950,O=C(O)CC1CCC(c2ccc(NC(=O)c3nnc(Nc4cc(F)c(F)cc4)o3)cc2)CC1,455.15364,[M-H]-,60.0,test,O=C(O)CC1CCC(c2ccc(NC(=O)c3nnc(Nc4ccc(F)c(F)c4)o3)cc2)CC1 +546951,O=C(O)CC1CCC(c2ccc(NC(=O)c3nnc(Nc4cc(F)c(F)cc4)o3)cc2)CC1,455.15364,[M-H]-,30.0,test,O=C(O)CC1CCC(c2ccc(NC(=O)c3nnc(Nc4ccc(F)c(F)c4)o3)cc2)CC1 +546952,O=C(O)CC1CCC(c2ccc(NC(=O)c3nnc(Nc4cc(F)c(F)cc4)o3)cc2)CC1,455.15364,[M-H]-,20.0,test,O=C(O)CC1CCC(c2ccc(NC(=O)c3nnc(Nc4ccc(F)c(F)c4)o3)cc2)CC1 +546953,O=C(O)CC1CCC(c2ccc(NC(=O)c3nnc(Nc4cc(F)c(F)cc4)o3)cc2)CC1,457.16819,[M+H]+,20.0,test,O=C(O)CC1CCC(c2ccc(NC(=O)c3nnc(Nc4ccc(F)c(F)c4)o3)cc2)CC1 +546954,O=C(O)CC1CCC(c2ccc(NC(=O)c3nnc(Nc4cc(F)c(F)cc4)o3)cc2)CC1,457.16819,[M+H]+,20.0,test,O=C(O)CC1CCC(c2ccc(NC(=O)c3nnc(Nc4ccc(F)c(F)c4)o3)cc2)CC1 +546955,O=C(O)CC1CCC(c2ccc(NC(=O)c3nnc(Nc4cc(F)c(F)cc4)o3)cc2)CC1,457.16819,[M+H]+,60.0,test,O=C(O)CC1CCC(c2ccc(NC(=O)c3nnc(Nc4ccc(F)c(F)c4)o3)cc2)CC1 +546956,O=C(O)CC1CCC(c2ccc(NC(=O)c3nnc(Nc4cc(F)c(F)cc4)o3)cc2)CC1,457.16819,[M+H]+,30.0,test,O=C(O)CC1CCC(c2ccc(NC(=O)c3nnc(Nc4ccc(F)c(F)c4)o3)cc2)CC1 +546957,NCc1cc2c(cc1)n(CCCC(F)(F)F)c(CN1C(=O)C3(CC3)c3c1cc(F)cc3)n2,447.18025,[M+H]+,20.0,test,NCc1ccc2c(c1)nc(CN1C(=O)C3(CC3)c3ccc(F)cc31)n2CCCC(F)(F)F +546958,NCc1cc2c(cc1)n(CCCC(F)(F)F)c(CN1C(=O)C3(CC3)c3c1cc(F)cc3)n2,447.18025,[M+H]+,20.0,test,NCc1ccc2c(c1)nc(CN1C(=O)C3(CC3)c3ccc(F)cc31)n2CCCC(F)(F)F +546959,NCc1cc2c(cc1)n(CCCC(F)(F)F)c(CN1C(=O)C3(CC3)c3c1cc(F)cc3)n2,447.18025,[M+H]+,60.0,test,NCc1ccc2c(c1)nc(CN1C(=O)C3(CC3)c3ccc(F)cc31)n2CCCC(F)(F)F +546960,NCc1cc2c(cc1)n(CCCC(F)(F)F)c(CN1C(=O)C3(CC3)c3c1cc(F)cc3)n2,447.18025,[M+H]+,20.0,test,NCc1ccc2c(c1)nc(CN1C(=O)C3(CC3)c3ccc(F)cc31)n2CCCC(F)(F)F +546961,NCc1cc2c(cc1)n(CCCC(F)(F)F)c(CN1C(=O)C3(CC3)c3c1cc(F)cc3)n2,447.18025,[M+H]+,45.0,test,NCc1ccc2c(c1)nc(CN1C(=O)C3(CC3)c3ccc(F)cc31)n2CCCC(F)(F)F +546962,Cc1ccc(C(=O)c2cn(CC3CCCOC3)c3c(cc(F)cc3)c2=O)cc1,380.16565,[M+H]+,20.0,test,Cc1ccc(C(=O)c2cn(CC3CCCOC3)c3ccc(F)cc3c2=O)cc1 +546963,Cc1ccc(C(=O)c2cn(CC3CCCOC3)c3c(cc(F)cc3)c2=O)cc1,380.16565,[M+H]+,20.0,test,Cc1ccc(C(=O)c2cn(CC3CCCOC3)c3ccc(F)cc3c2=O)cc1 +546964,Cc1ccc(C(=O)c2cn(CC3CCCOC3)c3c(cc(F)cc3)c2=O)cc1,380.16565,[M+H]+,60.0,test,Cc1ccc(C(=O)c2cn(CC3CCCOC3)c3ccc(F)cc3c2=O)cc1 +546965,Cc1ccc(C(=O)c2cn(CC3CCCOC3)c3c(cc(F)cc3)c2=O)cc1,380.16565,[M+H]+,20.0,test,Cc1ccc(C(=O)c2cn(CC3CCCOC3)c3ccc(F)cc3c2=O)cc1 +546966,Cc1ccc(C(=O)c2cn(CC3CCCOC3)c3c(cc(F)cc3)c2=O)cc1,380.16565,[M+H]+,45.0,test,Cc1ccc(C(=O)c2cn(CC3CCCOC3)c3ccc(F)cc3c2=O)cc1 +546967,Cc1ccc(CSCCNC(=O)CN2C(=O)c3cccc4cccc2c34)cc1,391.14747,[M+H]+,20.0,test,Cc1ccc(CSCCNC(=O)CN2C(=O)c3cccc4cccc2c34)cc1 +546968,Cc1ccc(CSCCNC(=O)CN2C(=O)c3cccc4cccc2c34)cc1,391.14747,[M+H]+,20.0,test,Cc1ccc(CSCCNC(=O)CN2C(=O)c3cccc4cccc2c34)cc1 +546969,Cc1ccc(CSCCNC(=O)CN2C(=O)c3cccc4cccc2c34)cc1,391.14747,[M+H]+,60.0,test,Cc1ccc(CSCCNC(=O)CN2C(=O)c3cccc4cccc2c34)cc1 +546970,Cc1ccc(CSCCNC(=O)CN2C(=O)c3cccc4cccc2c34)cc1,391.14747,[M+H]+,15.0,test,Cc1ccc(CSCCNC(=O)CN2C(=O)c3cccc4cccc2c34)cc1 +546971,Cc1ccc(CSCCNC(=O)CN2C(=O)c3cccc4cccc2c34)cc1,391.14747,[M+H]+,20.0,test,Cc1ccc(CSCCNC(=O)CN2C(=O)c3cccc4cccc2c34)cc1 +546972,O=C(c1cccc2ccccc12)N1CCN(C(=O)C2CC2c2cccs2)CC1,391.14747,[M+H]+,20.0,test,O=C(c1cccc2ccccc12)N1CCN(C(=O)C2CC2c2cccs2)CC1 +546973,O=C(c1cccc2ccccc12)N1CCN(C(=O)C2CC2c2cccs2)CC1,391.14747,[M+H]+,20.0,test,O=C(c1cccc2ccccc12)N1CCN(C(=O)C2CC2c2cccs2)CC1 +546974,O=C(c1cccc2ccccc12)N1CCN(C(=O)C2CC2c2cccs2)CC1,391.14747,[M+H]+,60.0,test,O=C(c1cccc2ccccc12)N1CCN(C(=O)C2CC2c2cccs2)CC1 +546975,O=C(c1cccc2ccccc12)N1CCN(C(=O)C2CC2c2cccs2)CC1,391.14747,[M+H]+,15.0,test,O=C(c1cccc2ccccc12)N1CCN(C(=O)C2CC2c2cccs2)CC1 +546976,O=C(c1cccc2ccccc12)N1CCN(C(=O)C2CC2c2cccs2)CC1,391.14747,[M+H]+,20.0,test,O=C(c1cccc2ccccc12)N1CCN(C(=O)C2CC2c2cccs2)CC1 +546977,COc1cc(CNCC(O)c2ccccc2)ccc1OCc1c(F)cccc1Cl,416.14232,[M+H]+,20.0,test,COc1cc(CNCC(O)c2ccccc2)ccc1OCc1c(F)cccc1Cl +546978,COc1cc(CNCC(O)c2ccccc2)ccc1OCc1c(F)cccc1Cl,416.14232,[M+H]+,20.0,test,COc1cc(CNCC(O)c2ccccc2)ccc1OCc1c(F)cccc1Cl +546979,COc1cc(CNCC(O)c2ccccc2)ccc1OCc1c(F)cccc1Cl,416.14232,[M+H]+,60.0,test,COc1cc(CNCC(O)c2ccccc2)ccc1OCc1c(F)cccc1Cl +546980,COc1cc(CNCC(O)c2ccccc2)ccc1OCc1c(F)cccc1Cl,416.14232,[M+H]+,15.0,test,COc1cc(CNCC(O)c2ccccc2)ccc1OCc1c(F)cccc1Cl +546981,COc1cc(CNCC(O)c2ccccc2)ccc1OCc1c(F)cccc1Cl,416.14232,[M+H]+,20.0,test,COc1cc(CNCC(O)c2ccccc2)ccc1OCc1c(F)cccc1Cl +546982,COc1cc(CNCC(O)c2ccccc2)ccc1OCc1c(F)cccc1Cl,416.14232,[M+H]+,60.0,test,COc1cc(CNCC(O)c2ccccc2)ccc1OCc1c(F)cccc1Cl +546983,COc1cc(CNCC(O)c2ccccc2)ccc1OCc1c(F)cccc1Cl,416.14232,[M+H]+,20.0,test,COc1cc(CNCC(O)c2ccccc2)ccc1OCc1c(F)cccc1Cl +546984,COc1cc(CNCC(O)c2ccccc2)ccc1OCc1c(F)cccc1Cl,416.14232,[M+H]+,15.0,test,COc1cc(CNCC(O)c2ccccc2)ccc1OCc1c(F)cccc1Cl +546985,CCc1ccc(C(=O)Nc2nc(NC(=O)c3ccc(CC)cc3)ccc2)cc1,372.17175,[M-H]-,20.0,test,CCc1ccc(C(=O)Nc2cccc(NC(=O)c3ccc(CC)cc3)n2)cc1 +546986,CCc1ccc(C(=O)Nc2nc(NC(=O)c3ccc(CC)cc3)ccc2)cc1,372.17175,[M-H]-,20.0,test,CCc1ccc(C(=O)Nc2cccc(NC(=O)c3ccc(CC)cc3)n2)cc1 +546987,CCc1ccc(C(=O)Nc2nc(NC(=O)c3ccc(CC)cc3)ccc2)cc1,372.17175,[M-H]-,60.0,test,CCc1ccc(C(=O)Nc2cccc(NC(=O)c3ccc(CC)cc3)n2)cc1 +546988,CCc1ccc(C(=O)Nc2nc(NC(=O)c3ccc(CC)cc3)ccc2)cc1,372.17175,[M-H]-,45.0,test,CCc1ccc(C(=O)Nc2cccc(NC(=O)c3ccc(CC)cc3)n2)cc1 +546989,O=C(CN1C(=O)C2CCCC2=Nc2ccccc21)NC1CCc2ccccc21,374.1863,[M+H]+,20.0,test,O=C(CN1C(=O)C2CCCC2=Nc2ccccc21)NC1CCc2ccccc21 +546990,O=C(CN1C(=O)C2CCCC2=Nc2ccccc21)NC1CCc2ccccc21,374.1863,[M+H]+,20.0,test,O=C(CN1C(=O)C2CCCC2=Nc2ccccc21)NC1CCc2ccccc21 +546991,O=C(CN1C(=O)C2CCCC2=Nc2ccccc21)NC1CCc2ccccc21,374.1863,[M+H]+,60.0,test,O=C(CN1C(=O)C2CCCC2=Nc2ccccc21)NC1CCc2ccccc21 +546992,O=C(CN1C(=O)C2CCCC2=Nc2ccccc21)NC1CCc2ccccc21,374.1863,[M+H]+,15.0,test,O=C(CN1C(=O)C2CCCC2=Nc2ccccc21)NC1CCc2ccccc21 +546993,O=C(CN1C(=O)C2CCCC2=Nc2ccccc21)NC1CCc2ccccc21,374.1863,[M+H]+,20.0,test,O=C(CN1C(=O)C2CCCC2=Nc2ccccc21)NC1CCc2ccccc21 +546994,CCc1ccc(C(=O)Nc2nc(NC(=O)c3ccc(CC)cc3)ccc2)cc1,374.1863,[M+H]+,20.0,test,CCc1ccc(C(=O)Nc2cccc(NC(=O)c3ccc(CC)cc3)n2)cc1 +546995,CCc1ccc(C(=O)Nc2nc(NC(=O)c3ccc(CC)cc3)ccc2)cc1,374.1863,[M+H]+,20.0,test,CCc1ccc(C(=O)Nc2cccc(NC(=O)c3ccc(CC)cc3)n2)cc1 +546996,CCc1ccc(C(=O)Nc2nc(NC(=O)c3ccc(CC)cc3)ccc2)cc1,374.1863,[M+H]+,60.0,test,CCc1ccc(C(=O)Nc2cccc(NC(=O)c3ccc(CC)cc3)n2)cc1 +546997,CCc1ccc(C(=O)Nc2nc(NC(=O)c3ccc(CC)cc3)ccc2)cc1,374.1863,[M+H]+,20.0,test,CCc1ccc(C(=O)Nc2cccc(NC(=O)c3ccc(CC)cc3)n2)cc1 +546998,CCc1ccc(C(=O)Nc2nc(NC(=O)c3ccc(CC)cc3)ccc2)cc1,374.1863,[M+H]+,45.0,test,CCc1ccc(C(=O)Nc2cccc(NC(=O)c3ccc(CC)cc3)n2)cc1 +546999,COc1ccc(-n2nc(-c3cc4c(cc3)OC(C)(C)CC4)cc2CC#N)cc1,374.1863,[M+H]+,20.0,test,COc1ccc(-n2nc(-c3ccc4c(c3)CCC(C)(C)O4)cc2CC#N)cc1 +547000,COc1ccc(-n2nc(-c3cc4c(cc3)OC(C)(C)CC4)cc2CC#N)cc1,374.1863,[M+H]+,20.0,test,COc1ccc(-n2nc(-c3ccc4c(c3)CCC(C)(C)O4)cc2CC#N)cc1 +547001,COc1ccc(-n2nc(-c3cc4c(cc3)OC(C)(C)CC4)cc2CC#N)cc1,374.1863,[M+H]+,60.0,test,COc1ccc(-n2nc(-c3ccc4c(c3)CCC(C)(C)O4)cc2CC#N)cc1 +547002,COc1ccc(-n2nc(-c3cc4c(cc3)OC(C)(C)CC4)cc2CC#N)cc1,374.1863,[M+H]+,20.0,test,COc1ccc(-n2nc(-c3ccc4c(c3)CCC(C)(C)O4)cc2CC#N)cc1 +547003,COc1ccc(-n2nc(-c3cc4c(cc3)OC(C)(C)CC4)cc2CC#N)cc1,374.1863,[M+H]+,45.0,test,COc1ccc(-n2nc(-c3ccc4c(c3)CCC(C)(C)O4)cc2CC#N)cc1 +547004,COc1ccc(-n2nc(-c3cc4c(cc3)OC(C)(C)CC4)cc2CC#N)cc1,374.1863,[M+H]+,60.0,test,COc1ccc(-n2nc(-c3ccc4c(c3)CCC(C)(C)O4)cc2CC#N)cc1 +547005,COc1ccc(-n2nc(-c3cc4c(cc3)OC(C)(C)CC4)cc2CC#N)cc1,374.1863,[M+H]+,20.0,test,COc1ccc(-n2nc(-c3ccc4c(c3)CCC(C)(C)O4)cc2CC#N)cc1 +547006,COc1ccc(-n2nc(-c3cc4c(cc3)OC(C)(C)CC4)cc2CC#N)cc1,374.1863,[M+H]+,45.0,test,COc1ccc(-n2nc(-c3ccc4c(c3)CCC(C)(C)O4)cc2CC#N)cc1 +547007,CC(C)n1cc(C(=O)NCCc2c[nH]c3ccccc23)c2ccccc2c1=O,372.17175,[M-H]-,20.0,test,CC(C)n1cc(C(=O)NCCc2c[nH]c3ccccc23)c2ccccc2c1=O +547008,CC(C)n1cc(C(=O)NCCc2c[nH]c3ccccc23)c2ccccc2c1=O,372.17175,[M-H]-,20.0,test,CC(C)n1cc(C(=O)NCCc2c[nH]c3ccccc23)c2ccccc2c1=O +547009,CC(C)n1cc(C(=O)NCCc2c[nH]c3ccccc23)c2ccccc2c1=O,372.17175,[M-H]-,60.0,test,CC(C)n1cc(C(=O)NCCc2c[nH]c3ccccc23)c2ccccc2c1=O +547010,CC(C)n1cc(C(=O)NCCc2c[nH]c3ccccc23)c2ccccc2c1=O,372.17175,[M-H]-,20.0,test,CC(C)n1cc(C(=O)NCCc2c[nH]c3ccccc23)c2ccccc2c1=O +547011,CC(C)n1cc(C(=O)NCCc2c[nH]c3ccccc23)c2ccccc2c1=O,372.17175,[M-H]-,45.0,test,CC(C)n1cc(C(=O)NCCc2c[nH]c3ccccc23)c2ccccc2c1=O +547012,CC(C)n1cc(C(=O)NCCc2c[nH]c3ccccc23)c2ccccc2c1=O,374.1863,[M+H]+,20.0,test,CC(C)n1cc(C(=O)NCCc2c[nH]c3ccccc23)c2ccccc2c1=O +547013,CC(C)n1cc(C(=O)NCCc2c[nH]c3ccccc23)c2ccccc2c1=O,374.1863,[M+H]+,20.0,test,CC(C)n1cc(C(=O)NCCc2c[nH]c3ccccc23)c2ccccc2c1=O +547014,CC(C)n1cc(C(=O)NCCc2c[nH]c3ccccc23)c2ccccc2c1=O,374.1863,[M+H]+,60.0,test,CC(C)n1cc(C(=O)NCCc2c[nH]c3ccccc23)c2ccccc2c1=O +547015,CC(C)n1cc(C(=O)NCCc2c[nH]c3ccccc23)c2ccccc2c1=O,374.1863,[M+H]+,30.0,test,CC(C)n1cc(C(=O)NCCc2c[nH]c3ccccc23)c2ccccc2c1=O +547016,CC(C)n1cc(C(=O)NCCc2c[nH]c3ccccc23)c2ccccc2c1=O,374.1863,[M+H]+,20.0,test,CC(C)n1cc(C(=O)NCCc2c[nH]c3ccccc23)c2ccccc2c1=O +547017,O=C(C1OCCc2ccccc21)N1CCC(c2ccc3cccnc3n2)CC1,374.1863,[M+H]+,20.0,test,O=C(C1OCCc2ccccc21)N1CCC(c2ccc3cccnc3n2)CC1 +547018,O=C(C1OCCc2ccccc21)N1CCC(c2ccc3cccnc3n2)CC1,374.1863,[M+H]+,20.0,test,O=C(C1OCCc2ccccc21)N1CCC(c2ccc3cccnc3n2)CC1 +547019,O=C(C1OCCc2ccccc21)N1CCC(c2ccc3cccnc3n2)CC1,374.1863,[M+H]+,60.0,test,O=C(C1OCCc2ccccc21)N1CCC(c2ccc3cccnc3n2)CC1 +547020,O=C(C1OCCc2ccccc21)N1CCC(c2ccc3cccnc3n2)CC1,374.1863,[M+H]+,15.0,test,O=C(C1OCCc2ccccc21)N1CCC(c2ccc3cccnc3n2)CC1 +547021,O=C(C1OCCc2ccccc21)N1CCC(c2ccc3cccnc3n2)CC1,374.1863,[M+H]+,20.0,test,O=C(C1OCCc2ccccc21)N1CCC(c2ccc3cccnc3n2)CC1 +547022,O=C(CCC(=O)c1ccccc1)Nc1ccccc1-c1cn2c(n1)CCCC2,356.17574,[M+H-H2O]+,20.0,test,O=C(CCC(=O)c1ccccc1)Nc1ccccc1-c1cn2c(n1)CCCC2 +547023,O=C(CCC(=O)c1ccccc1)Nc1ccccc1-c1cn2c(n1)CCCC2,356.17574,[M+H-H2O]+,20.0,test,O=C(CCC(=O)c1ccccc1)Nc1ccccc1-c1cn2c(n1)CCCC2 +547024,O=C(CCC(=O)c1ccccc1)Nc1ccccc1-c1cn2c(n1)CCCC2,356.17574,[M+H-H2O]+,60.0,test,O=C(CCC(=O)c1ccccc1)Nc1ccccc1-c1cn2c(n1)CCCC2 +547025,O=C(CCC(=O)c1ccccc1)Nc1ccccc1-c1cn2c(n1)CCCC2,356.17574,[M+H-H2O]+,20.0,test,O=C(CCC(=O)c1ccccc1)Nc1ccccc1-c1cn2c(n1)CCCC2 +547026,O=C(CCC(=O)c1ccccc1)Nc1ccccc1-c1cn2c(n1)CCCC2,356.17574,[M+H-H2O]+,60.0,test,O=C(CCC(=O)c1ccccc1)Nc1ccccc1-c1cn2c(n1)CCCC2 +547027,O=C(CCC(=O)c1ccccc1)Nc1ccccc1-c1cn2c(n1)CCCC2,374.1863,[M+H]+,20.0,test,O=C(CCC(=O)c1ccccc1)Nc1ccccc1-c1cn2c(n1)CCCC2 +547028,O=C(CCC(=O)c1ccccc1)Nc1ccccc1-c1cn2c(n1)CCCC2,374.1863,[M+H]+,20.0,test,O=C(CCC(=O)c1ccccc1)Nc1ccccc1-c1cn2c(n1)CCCC2 +547029,O=C(CCC(=O)c1ccccc1)Nc1ccccc1-c1cn2c(n1)CCCC2,374.1863,[M+H]+,60.0,test,O=C(CCC(=O)c1ccccc1)Nc1ccccc1-c1cn2c(n1)CCCC2 +547030,O=C(CCC(=O)c1ccccc1)Nc1ccccc1-c1cn2c(n1)CCCC2,374.1863,[M+H]+,15.0,test,O=C(CCC(=O)c1ccccc1)Nc1ccccc1-c1cn2c(n1)CCCC2 +547031,O=C(CCC(=O)c1ccccc1)Nc1ccccc1-c1cn2c(n1)CCCC2,374.1863,[M+H]+,20.0,test,O=C(CCC(=O)c1ccccc1)Nc1ccccc1-c1cn2c(n1)CCCC2 +547032,O=C(CCC(=O)c1ccccc1)Nc1ccccc1-c1cn2c(n1)CCCC2,374.1863,[M+H]+,60.0,test,O=C(CCC(=O)c1ccccc1)Nc1ccccc1-c1cn2c(n1)CCCC2 +547033,O=C(CCC(=O)c1ccccc1)Nc1ccccc1-c1cn2c(n1)CCCC2,374.1863,[M+H]+,20.0,test,O=C(CCC(=O)c1ccccc1)Nc1ccccc1-c1cn2c(n1)CCCC2 +547034,O=C(CCC(=O)c1ccccc1)Nc1ccccc1-c1cn2c(n1)CCCC2,374.1863,[M+H]+,15.0,test,O=C(CCC(=O)c1ccccc1)Nc1ccccc1-c1cn2c(n1)CCCC2 +547035,CCc1ccc(-c2csc(Nc3ccc(S(=O)(=O)Nc4cc(OC)nc(OC)n4)cc3)n2)cc1,496.11187,[M-H]-,20.0,test,CCc1ccc(-c2csc(Nc3ccc(S(=O)(=O)Nc4cc(OC)nc(OC)n4)cc3)n2)cc1 +547036,CCc1ccc(-c2csc(Nc3ccc(S(=O)(=O)Nc4cc(OC)nc(OC)n4)cc3)n2)cc1,496.11187,[M-H]-,20.0,test,CCc1ccc(-c2csc(Nc3ccc(S(=O)(=O)Nc4cc(OC)nc(OC)n4)cc3)n2)cc1 +547037,CCc1ccc(-c2csc(Nc3ccc(S(=O)(=O)Nc4cc(OC)nc(OC)n4)cc3)n2)cc1,496.11187,[M-H]-,45.0,test,CCc1ccc(-c2csc(Nc3ccc(S(=O)(=O)Nc4cc(OC)nc(OC)n4)cc3)n2)cc1 +547038,CCc1ccc(-c2csc(Nc3ccc(S(=O)(=O)Nc4cc(OC)nc(OC)n4)cc3)n2)cc1,496.11187,[M-H]-,60.0,test,CCc1ccc(-c2csc(Nc3ccc(S(=O)(=O)Nc4cc(OC)nc(OC)n4)cc3)n2)cc1 +547039,CCc1ccc(-c2csc(Nc3ccc(S(=O)(=O)Nc4cc(OC)nc(OC)n4)cc3)n2)cc1,496.11187,[M-H]-,20.0,test,CCc1ccc(-c2csc(Nc3ccc(S(=O)(=O)Nc4cc(OC)nc(OC)n4)cc3)n2)cc1 +547040,CCc1ccc(-c2csc(Nc3ccc(S(=O)(=O)Nc4cc(OC)nc(OC)n4)cc3)n2)cc1,496.11187,[M-H]-,60.0,test,CCc1ccc(-c2csc(Nc3ccc(S(=O)(=O)Nc4cc(OC)nc(OC)n4)cc3)n2)cc1 +547041,CCc1ccc(-c2csc(Nc3ccc(S(=O)(=O)Nc4cc(OC)nc(OC)n4)cc3)n2)cc1,496.11187,[M-H]-,20.0,test,CCc1ccc(-c2csc(Nc3ccc(S(=O)(=O)Nc4cc(OC)nc(OC)n4)cc3)n2)cc1 +547042,CCc1ccc(-c2csc(Nc3ccc(S(=O)(=O)Nc4cc(OC)nc(OC)n4)cc3)n2)cc1,498.12642,[M+H]+,20.0,test,CCc1ccc(-c2csc(Nc3ccc(S(=O)(=O)Nc4cc(OC)nc(OC)n4)cc3)n2)cc1 +547043,CCc1ccc(-c2csc(Nc3ccc(S(=O)(=O)Nc4cc(OC)nc(OC)n4)cc3)n2)cc1,498.12642,[M+H]+,20.0,test,CCc1ccc(-c2csc(Nc3ccc(S(=O)(=O)Nc4cc(OC)nc(OC)n4)cc3)n2)cc1 +547044,CCc1ccc(-c2csc(Nc3ccc(S(=O)(=O)Nc4cc(OC)nc(OC)n4)cc3)n2)cc1,498.12642,[M+H]+,45.0,test,CCc1ccc(-c2csc(Nc3ccc(S(=O)(=O)Nc4cc(OC)nc(OC)n4)cc3)n2)cc1 +547045,CCc1ccc(-c2csc(Nc3ccc(S(=O)(=O)Nc4cc(OC)nc(OC)n4)cc3)n2)cc1,498.12642,[M+H]+,60.0,test,CCc1ccc(-c2csc(Nc3ccc(S(=O)(=O)Nc4cc(OC)nc(OC)n4)cc3)n2)cc1 +547046,CCc1ccc(-c2csc(Nc3ccc(S(=O)(=O)Nc4cc(OC)nc(OC)n4)cc3)n2)cc1,498.12642,[M+H]+,20.0,test,CCc1ccc(-c2csc(Nc3ccc(S(=O)(=O)Nc4cc(OC)nc(OC)n4)cc3)n2)cc1 +547047,O=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1cc2c(ccc(F)c2)[nH]1,420.18413,[M-H]-,20.0,test,O=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1cc2cc(F)ccc2[nH]1 +547048,O=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1cc2c(ccc(F)c2)[nH]1,420.18413,[M-H]-,20.0,test,O=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1cc2cc(F)ccc2[nH]1 +547049,O=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1cc2c(ccc(F)c2)[nH]1,420.18413,[M-H]-,60.0,test,O=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1cc2cc(F)ccc2[nH]1 +547050,O=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1cc2c(ccc(F)c2)[nH]1,420.18413,[M-H]-,20.0,test,O=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1cc2cc(F)ccc2[nH]1 +547051,O=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1cc2c(ccc(F)c2)[nH]1,420.18413,[M-H]-,45.0,test,O=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1cc2cc(F)ccc2[nH]1 +547052,O=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1cc2c(ccc(F)c2)[nH]1,420.18413,[M-H]-,60.0,test,O=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1cc2cc(F)ccc2[nH]1 +547053,O=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1cc2c(ccc(F)c2)[nH]1,420.18413,[M-H]-,20.0,test,O=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1cc2cc(F)ccc2[nH]1 +547054,O=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1cc2c(ccc(F)c2)[nH]1,420.18413,[M-H]-,45.0,test,O=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1cc2cc(F)ccc2[nH]1 +547055,O=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1cc2c(ccc(F)c2)[nH]1,456.1608,[M+Cl]-,20.0,test,O=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1cc2cc(F)ccc2[nH]1 +547056,O=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1cc2c(ccc(F)c2)[nH]1,456.1608,[M+Cl]-,20.0,test,O=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1cc2cc(F)ccc2[nH]1 +547057,O=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1cc2c(ccc(F)c2)[nH]1,456.1608,[M+Cl]-,60.0,test,O=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1cc2cc(F)ccc2[nH]1 +547058,O=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1cc2c(ccc(F)c2)[nH]1,456.1608,[M+Cl]-,15.0,test,O=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1cc2cc(F)ccc2[nH]1 +547059,O=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1cc2c(ccc(F)c2)[nH]1,456.1608,[M+Cl]-,20.0,test,O=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1cc2cc(F)ccc2[nH]1 +547060,O=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1cc2c(ccc(F)c2)[nH]1,422.19868,[M+H]+,20.0,test,O=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1cc2cc(F)ccc2[nH]1 +547061,O=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1cc2c(ccc(F)c2)[nH]1,422.19868,[M+H]+,20.0,test,O=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1cc2cc(F)ccc2[nH]1 +547062,O=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1cc2c(ccc(F)c2)[nH]1,422.19868,[M+H]+,60.0,test,O=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1cc2cc(F)ccc2[nH]1 +547063,O=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1cc2c(ccc(F)c2)[nH]1,422.19868,[M+H]+,20.0,test,O=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1cc2cc(F)ccc2[nH]1 +547064,O=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1cc2c(ccc(F)c2)[nH]1,422.19868,[M+H]+,45.0,test,O=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1cc2cc(F)ccc2[nH]1 +547065,O=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1cc2c(ccc(F)c2)[nH]1,422.19868,[M+H]+,60.0,test,O=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1cc2cc(F)ccc2[nH]1 +547066,O=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1cc2c(ccc(F)c2)[nH]1,422.19868,[M+H]+,20.0,test,O=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1cc2cc(F)ccc2[nH]1 +547067,O=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1cc2c(ccc(F)c2)[nH]1,422.19868,[M+H]+,45.0,test,O=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1cc2cc(F)ccc2[nH]1 +547068,O=C(Cc1ccc(F)cc1)N1CCCN(c2ncccc2-c2nc(C3CC3)no2)CC1,422.19868,[M+H]+,20.0,test,O=C(Cc1ccc(F)cc1)N1CCCN(c2ncccc2-c2nc(C3CC3)no2)CC1 +547069,O=C(Cc1ccc(F)cc1)N1CCCN(c2ncccc2-c2nc(C3CC3)no2)CC1,422.19868,[M+H]+,20.0,test,O=C(Cc1ccc(F)cc1)N1CCCN(c2ncccc2-c2nc(C3CC3)no2)CC1 +547070,O=C(Cc1ccc(F)cc1)N1CCCN(c2ncccc2-c2nc(C3CC3)no2)CC1,422.19868,[M+H]+,60.0,test,O=C(Cc1ccc(F)cc1)N1CCCN(c2ncccc2-c2nc(C3CC3)no2)CC1 +547071,O=C(Cc1ccc(F)cc1)N1CCCN(c2ncccc2-c2nc(C3CC3)no2)CC1,422.19868,[M+H]+,30.0,test,O=C(Cc1ccc(F)cc1)N1CCCN(c2ncccc2-c2nc(C3CC3)no2)CC1 +547072,O=C(Cc1ccc(F)cc1)N1CCCN(c2ncccc2-c2nc(C3CC3)no2)CC1,422.19868,[M+H]+,20.0,test,O=C(Cc1ccc(F)cc1)N1CCCN(c2ncccc2-c2nc(C3CC3)no2)CC1 +547073,O=C(Cc1ccc(F)cc1)N1CCCN(c2ncccc2-c2nc(C3CC3)no2)CC1,422.19868,[M+H]+,30.0,test,O=C(Cc1ccc(F)cc1)N1CCCN(c2ncccc2-c2nc(C3CC3)no2)CC1 +547074,O=C(Cc1ccc(F)cc1)N1CCCN(c2ncccc2-c2nc(C3CC3)no2)CC1,422.19868,[M+H]+,60.0,test,O=C(Cc1ccc(F)cc1)N1CCCN(c2ncccc2-c2nc(C3CC3)no2)CC1 +547075,O=C(Cc1ccc(F)cc1)N1CCCN(c2ncccc2-c2nc(C3CC3)no2)CC1,422.19868,[M+H]+,20.0,test,O=C(Cc1ccc(F)cc1)N1CCCN(c2ncccc2-c2nc(C3CC3)no2)CC1 +547076,C[C@@]1(C(=O)Nc2cnc(F)cc2)CCCN1c1nn2cccc2c(Nc2n[nH]c(C3CC3)c2)n1,462.21606,[M+H]+,20.0,test,C[C@@]1(C(=O)Nc2ccc(F)nc2)CCCN1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2n1 +547077,C[C@@]1(C(=O)Nc2cnc(F)cc2)CCCN1c1nn2cccc2c(Nc2n[nH]c(C3CC3)c2)n1,462.21606,[M+H]+,20.0,test,C[C@@]1(C(=O)Nc2ccc(F)nc2)CCCN1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2n1 +547078,C[C@@]1(C(=O)Nc2cnc(F)cc2)CCCN1c1nn2cccc2c(Nc2n[nH]c(C3CC3)c2)n1,462.21606,[M+H]+,60.0,test,C[C@@]1(C(=O)Nc2ccc(F)nc2)CCCN1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2n1 +547079,C[C@@]1(C(=O)Nc2cnc(F)cc2)CCCN1c1nn2cccc2c(Nc2n[nH]c(C3CC3)c2)n1,462.21606,[M+H]+,15.0,test,C[C@@]1(C(=O)Nc2ccc(F)nc2)CCCN1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2n1 +547080,C[C@@]1(C(=O)Nc2cnc(F)cc2)CCCN1c1nn2cccc2c(Nc2n[nH]c(C3CC3)c2)n1,462.21606,[M+H]+,20.0,test,C[C@@]1(C(=O)Nc2ccc(F)nc2)CCCN1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2n1 +547081,C[C@@]1(C(=O)Nc2cnc(F)cc2)CCCN1c1nn2cccc2c(Nc2n[nH]c(C3CC3)c2)n1,462.21606,[M+H]+,60.0,test,C[C@@]1(C(=O)Nc2ccc(F)nc2)CCCN1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2n1 +547082,C[C@@]1(C(=O)Nc2cnc(F)cc2)CCCN1c1nn2cccc2c(Nc2n[nH]c(C3CC3)c2)n1,462.21606,[M+H]+,20.0,test,C[C@@]1(C(=O)Nc2ccc(F)nc2)CCCN1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2n1 +547083,NC(=O)c1cc(C(=O)N2Cc3cc4c(cc3C3(CCCC3)C2)OCCO4)ccc1,437.17181,[M+FA]-,15.0,test,NC(=O)c1cccc(C(=O)N2Cc3cc4c(cc3C3(CCCC3)C2)OCCO4)c1 +547084,NC(=O)c1cc(C(=O)N2Cc3cc4c(cc3C3(CCCC3)C2)OCCO4)ccc1,437.17181,[M+FA]-,20.0,test,NC(=O)c1cccc(C(=O)N2Cc3cc4c(cc3C3(CCCC3)C2)OCCO4)c1 +547085,NC(=O)c1cc(C(=O)N2Cc3cc4c(cc3C3(CCCC3)C2)OCCO4)ccc1,437.17181,[M+FA]-,60.0,test,NC(=O)c1cccc(C(=O)N2Cc3cc4c(cc3C3(CCCC3)C2)OCCO4)c1 +547086,NC(=O)c1cc(C(=O)N2Cc3cc4c(cc3C3(CCCC3)C2)OCCO4)ccc1,393.18088,[M+H]+,20.0,test,NC(=O)c1cccc(C(=O)N2Cc3cc4c(cc3C3(CCCC3)C2)OCCO4)c1 +547087,NC(=O)c1cc(C(=O)N2Cc3cc4c(cc3C3(CCCC3)C2)OCCO4)ccc1,393.18088,[M+H]+,20.0,test,NC(=O)c1cccc(C(=O)N2Cc3cc4c(cc3C3(CCCC3)C2)OCCO4)c1 +547088,NC(=O)c1cc(C(=O)N2Cc3cc4c(cc3C3(CCCC3)C2)OCCO4)ccc1,393.18088,[M+H]+,60.0,test,NC(=O)c1cccc(C(=O)N2Cc3cc4c(cc3C3(CCCC3)C2)OCCO4)c1 +547089,NC(=O)c1cc(C(=O)N2Cc3cc4c(cc3C3(CCCC3)C2)OCCO4)ccc1,393.18088,[M+H]+,15.0,test,NC(=O)c1cccc(C(=O)N2Cc3cc4c(cc3C3(CCCC3)C2)OCCO4)c1 +547090,NC(=O)c1cc(C(=O)N2Cc3cc4c(cc3C3(CCCC3)C2)OCCO4)ccc1,393.18088,[M+H]+,20.0,test,NC(=O)c1cccc(C(=O)N2Cc3cc4c(cc3C3(CCCC3)C2)OCCO4)c1 +547091,CCOC(=O)c1nn(-c2ccccc2C)c(=O)cc1OCc1cc(C)ccc1C,393.18088,[M+H]+,20.0,test,CCOC(=O)c1nn(-c2ccccc2C)c(=O)cc1OCc1cc(C)ccc1C +547092,CCOC(=O)c1nn(-c2ccccc2C)c(=O)cc1OCc1cc(C)ccc1C,393.18088,[M+H]+,20.0,test,CCOC(=O)c1nn(-c2ccccc2C)c(=O)cc1OCc1cc(C)ccc1C +547093,CCOC(=O)c1nn(-c2ccccc2C)c(=O)cc1OCc1cc(C)ccc1C,393.18088,[M+H]+,60.0,test,CCOC(=O)c1nn(-c2ccccc2C)c(=O)cc1OCc1cc(C)ccc1C +547094,CCOC(=O)c1nn(-c2ccccc2C)c(=O)cc1OCc1cc(C)ccc1C,393.18088,[M+H]+,15.0,test,CCOC(=O)c1nn(-c2ccccc2C)c(=O)cc1OCc1cc(C)ccc1C +547095,CCOC(=O)c1nn(-c2ccccc2C)c(=O)cc1OCc1cc(C)ccc1C,393.18088,[M+H]+,20.0,test,CCOC(=O)c1nn(-c2ccccc2C)c(=O)cc1OCc1cc(C)ccc1C +547096,COc1c(OC)c(O)c2c(=O)cc(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)oc2c1,521.13006,[M+FA]-,20.0,test,COc1cc2oc(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)cc(=O)c2c(O)c1OC +547097,COc1c(OC)c(O)c2c(=O)cc(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)oc2c1,521.13006,[M+FA]-,20.0,test,COc1cc2oc(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)cc(=O)c2c(O)c1OC +547098,COc1c(OC)c(O)c2c(=O)cc(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)oc2c1,521.13006,[M+FA]-,60.0,test,COc1cc2oc(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)cc(=O)c2c(O)c1OC +547099,COc1c(OC)c(O)c2c(=O)cc(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)oc2c1,521.13006,[M+FA]-,15.0,test,COc1cc2oc(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)cc(=O)c2c(O)c1OC +547100,COc1c(OC)c(O)c2c(=O)cc(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)oc2c1,521.13006,[M+FA]-,20.0,test,COc1cc2oc(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)cc(=O)c2c(O)c1OC +547101,COc1c(OC)c(O)c2c(=O)cc(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)oc2c1,477.13914,[M+H]+,20.0,test,COc1cc2oc(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)cc(=O)c2c(O)c1OC +547102,COc1c(OC)c(O)c2c(=O)cc(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)oc2c1,477.13914,[M+H]+,20.0,test,COc1cc2oc(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)cc(=O)c2c(O)c1OC +547103,COc1c(OC)c(O)c2c(=O)cc(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)oc2c1,477.13914,[M+H]+,60.0,test,COc1cc2oc(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)cc(=O)c2c(O)c1OC +547104,COc1c(OC)c(O)c2c(=O)cc(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)oc2c1,477.13914,[M+H]+,30.0,test,COc1cc2oc(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)cc(=O)c2c(O)c1OC +547105,COc1c(OC)c(O)c2c(=O)cc(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)oc2c1,477.13914,[M+H]+,20.0,test,COc1cc2oc(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)cc(=O)c2c(O)c1OC +547106,COc1c(OC)c(O)c2c(=O)cc(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)oc2c1,477.13914,[M+H]+,60.0,test,COc1cc2oc(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)cc(=O)c2c(O)c1OC +547107,COc1c(OC)c(O)c2c(=O)cc(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)oc2c1,477.13914,[M+H]+,30.0,test,COc1cc2oc(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)cc(=O)c2c(O)c1OC +547108,COc1c(OC)c(O)c2c(=O)cc(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)oc2c1,477.13914,[M+H]+,20.0,test,COc1cc2oc(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)cc(=O)c2c(O)c1OC +547109,COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1,475.12459,[M-H]-,20.0,test,COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1 +547110,COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1,475.12459,[M-H]-,20.0,test,COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1 +547111,COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1,475.12459,[M-H]-,60.0,test,COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1 +547112,COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1,475.12459,[M-H]-,30.0,test,COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1 +547113,COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1,475.12459,[M-H]-,20.0,test,COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1 +547114,COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1,521.13006,[M+FA]-,20.0,test,COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1 +547115,COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1,521.13006,[M+FA]-,20.0,test,COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1 +547116,COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1,521.13006,[M+FA]-,60.0,test,COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1 +547117,COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1,521.13006,[M+FA]-,15.0,test,COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1 +547118,COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1,521.13006,[M+FA]-,20.0,test,COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1 +547119,COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1,521.13006,[M+FA]-,60.0,test,COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1 +547120,COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1,521.13006,[M+FA]-,15.0,test,COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1 +547121,COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1,521.13006,[M+FA]-,20.0,test,COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1 +547122,COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1,477.13914,[M+H]+,20.0,test,COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1 +547123,COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1,477.13914,[M+H]+,20.0,test,COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1 +547124,COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1,477.13914,[M+H]+,60.0,test,COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1 +547125,COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1,477.13914,[M+H]+,15.0,test,COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1 +547126,COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1,477.13914,[M+H]+,20.0,test,COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1 +547127,COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1,477.13914,[M+H]+,60.0,test,COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1 +547128,COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1,477.13914,[M+H]+,20.0,test,COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1 +547129,COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1,477.13914,[M+H]+,15.0,test,COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1 +547130,COc1c(OC)cc2c(c1)OCC1Oc3c(CC=C(C)C)c(O)cc(O)c3C(=O)C21O,427.13984,[M-H]-,20.0,test,COc1cc2c(cc1OC)C1(O)C(=O)c3c(O)cc(O)c(CC=C(C)C)c3OC1CO2 +547131,COc1c(OC)cc2c(c1)OCC1Oc3c(CC=C(C)C)c(O)cc(O)c3C(=O)C21O,427.13984,[M-H]-,20.0,test,COc1cc2c(cc1OC)C1(O)C(=O)c3c(O)cc(O)c(CC=C(C)C)c3OC1CO2 +547132,COc1c(OC)cc2c(c1)OCC1Oc3c(CC=C(C)C)c(O)cc(O)c3C(=O)C21O,427.13984,[M-H]-,60.0,test,COc1cc2c(cc1OC)C1(O)C(=O)c3c(O)cc(O)c(CC=C(C)C)c3OC1CO2 +547133,COc1c(OC)cc2c(c1)OCC1Oc3c(CC=C(C)C)c(O)cc(O)c3C(=O)C21O,427.13984,[M-H]-,20.0,test,COc1cc2c(cc1OC)C1(O)C(=O)c3c(O)cc(O)c(CC=C(C)C)c3OC1CO2 +547134,COc1c(OC)cc2c(c1)OCC1Oc3c(CC=C(C)C)c(O)cc(O)c3C(=O)C21O,427.13984,[M-H]-,45.0,test,COc1cc2c(cc1OC)C1(O)C(=O)c3c(O)cc(O)c(CC=C(C)C)c3OC1CO2 +547135,COc1c(OC)cc2c(c1)OC[C@H]1Oc3c(ccc4c3C[C@H](C(C)(C)O)O4)C(=O)[C@@]21O,411.14383,[M+H-H2O]+,20.0,test,COc1cc2c(cc1OC)[C@]1(O)C(=O)c3ccc4c(c3O[C@@H]1CO2)C[C@H](C(C)(C)O)O4 +547136,COc1c(OC)cc2c(c1)OC[C@H]1Oc3c(ccc4c3C[C@H](C(C)(C)O)O4)C(=O)[C@@]21O,411.14383,[M+H-H2O]+,20.0,test,COc1cc2c(cc1OC)[C@]1(O)C(=O)c3ccc4c(c3O[C@@H]1CO2)C[C@H](C(C)(C)O)O4 +547137,COc1c(OC)cc2c(c1)OC[C@H]1Oc3c(ccc4c3C[C@H](C(C)(C)O)O4)C(=O)[C@@]21O,411.14383,[M+H-H2O]+,60.0,test,COc1cc2c(cc1OC)[C@]1(O)C(=O)c3ccc4c(c3O[C@@H]1CO2)C[C@H](C(C)(C)O)O4 +547138,COc1c(OC)cc2c(c1)OC[C@H]1Oc3c(ccc4c3C[C@H](C(C)(C)O)O4)C(=O)[C@@]21O,411.14383,[M+H-H2O]+,20.0,test,COc1cc2c(cc1OC)[C@]1(O)C(=O)c3ccc4c(c3O[C@@H]1CO2)C[C@H](C(C)(C)O)O4 +547139,COc1c(OC)cc2c(c1)OC[C@H]1Oc3c(ccc4c3C[C@H](C(C)(C)O)O4)C(=O)[C@@]21O,411.14383,[M+H-H2O]+,45.0,test,COc1cc2c(cc1OC)[C@]1(O)C(=O)c3ccc4c(c3O[C@@H]1CO2)C[C@H](C(C)(C)O)O4 +547140,Cc1ccc(C)c2sc(N(CCCN3CCOCC3)C(=O)c3ccc(F)cc3F)nc12,446.17083,[M+H]+,20.0,test,Cc1ccc(C)c2sc(N(CCCN3CCOCC3)C(=O)c3ccc(F)cc3F)nc12 +547141,Cc1ccc(C)c2sc(N(CCCN3CCOCC3)C(=O)c3ccc(F)cc3F)nc12,446.17083,[M+H]+,20.0,test,Cc1ccc(C)c2sc(N(CCCN3CCOCC3)C(=O)c3ccc(F)cc3F)nc12 +547142,Cc1ccc(C)c2sc(N(CCCN3CCOCC3)C(=O)c3ccc(F)cc3F)nc12,446.17083,[M+H]+,60.0,test,Cc1ccc(C)c2sc(N(CCCN3CCOCC3)C(=O)c3ccc(F)cc3F)nc12 +547143,Cc1ccc(C)c2sc(N(CCCN3CCOCC3)C(=O)c3ccc(F)cc3F)nc12,446.17083,[M+H]+,30.0,test,Cc1ccc(C)c2sc(N(CCCN3CCOCC3)C(=O)c3ccc(F)cc3F)nc12 +547144,Cc1ccc(C)c2sc(N(CCCN3CCOCC3)C(=O)c3ccc(F)cc3F)nc12,446.17083,[M+H]+,20.0,test,Cc1ccc(C)c2sc(N(CCCN3CCOCC3)C(=O)c3ccc(F)cc3F)nc12 +547145,Cc1ccc(C)c2sc(N(CCCN3CCOCC3)C(=O)c3ccc(F)cc3F)nc12,446.17083,[M+H]+,60.0,test,Cc1ccc(C)c2sc(N(CCCN3CCOCC3)C(=O)c3ccc(F)cc3F)nc12 +547146,Cc1ccc(C)c2sc(N(CCCN3CCOCC3)C(=O)c3ccc(F)cc3F)nc12,446.17083,[M+H]+,30.0,test,Cc1ccc(C)c2sc(N(CCCN3CCOCC3)C(=O)c3ccc(F)cc3F)nc12 +547147,Cc1ccc(C)c2sc(N(CCCN3CCOCC3)C(=O)c3ccc(F)cc3F)nc12,446.17083,[M+H]+,20.0,test,Cc1ccc(C)c2sc(N(CCCN3CCOCC3)C(=O)c3ccc(F)cc3F)nc12 +547148,FC(F)(F)c1c(CN2CCC(c3ccccc3)CC2)ccn2c(CC3CC3)nnc12,415.21041,[M+H]+,20.0,test,FC(F)(F)c1c(CN2CCC(c3ccccc3)CC2)ccn2c(CC3CC3)nnc12 +547149,FC(F)(F)c1c(CN2CCC(c3ccccc3)CC2)ccn2c(CC3CC3)nnc12,415.21041,[M+H]+,20.0,test,FC(F)(F)c1c(CN2CCC(c3ccccc3)CC2)ccn2c(CC3CC3)nnc12 +547150,FC(F)(F)c1c(CN2CCC(c3ccccc3)CC2)ccn2c(CC3CC3)nnc12,415.21041,[M+H]+,60.0,test,FC(F)(F)c1c(CN2CCC(c3ccccc3)CC2)ccn2c(CC3CC3)nnc12 +547151,FC(F)(F)c1c(CN2CCC(c3ccccc3)CC2)ccn2c(CC3CC3)nnc12,415.21041,[M+H]+,20.0,test,FC(F)(F)c1c(CN2CCC(c3ccccc3)CC2)ccn2c(CC3CC3)nnc12 +547152,FC(F)(F)c1c(CN2CCC(c3ccccc3)CC2)ccn2c(CC3CC3)nnc12,415.21041,[M+H]+,45.0,test,FC(F)(F)c1c(CN2CCC(c3ccccc3)CC2)ccn2c(CC3CC3)nnc12 +547153,FC(F)(F)c1c(CN2CCC(c3ccccc3)CC2)ccn2c(CC3CC3)nnc12,415.21041,[M+H]+,60.0,test,FC(F)(F)c1c(CN2CCC(c3ccccc3)CC2)ccn2c(CC3CC3)nnc12 +547154,FC(F)(F)c1c(CN2CCC(c3ccccc3)CC2)ccn2c(CC3CC3)nnc12,415.21041,[M+H]+,20.0,test,FC(F)(F)c1c(CN2CCC(c3ccccc3)CC2)ccn2c(CC3CC3)nnc12 +547155,FC(F)(F)c1c(CN2CCC(c3ccccc3)CC2)ccn2c(CC3CC3)nnc12,415.21041,[M+H]+,45.0,test,FC(F)(F)c1c(CN2CCC(c3ccccc3)CC2)ccn2c(CC3CC3)nnc12 +547156,O=C(NC(Cc1ccccc1)C(=O)N1CCCC1)C(O)C(O)c1nc2ccccc2s1,438.1493,[M-H]-,20.0,test,O=C(NC(Cc1ccccc1)C(=O)N1CCCC1)C(O)C(O)c1nc2ccccc2s1 +547157,O=C(NC(Cc1ccccc1)C(=O)N1CCCC1)C(O)C(O)c1nc2ccccc2s1,438.1493,[M-H]-,20.0,test,O=C(NC(Cc1ccccc1)C(=O)N1CCCC1)C(O)C(O)c1nc2ccccc2s1 +547158,O=C(NC(Cc1ccccc1)C(=O)N1CCCC1)C(O)C(O)c1nc2ccccc2s1,438.1493,[M-H]-,60.0,test,O=C(NC(Cc1ccccc1)C(=O)N1CCCC1)C(O)C(O)c1nc2ccccc2s1 +547159,O=C(NC(Cc1ccccc1)C(=O)N1CCCC1)C(O)C(O)c1nc2ccccc2s1,438.1493,[M-H]-,15.0,test,O=C(NC(Cc1ccccc1)C(=O)N1CCCC1)C(O)C(O)c1nc2ccccc2s1 +547160,O=C(NC(Cc1ccccc1)C(=O)N1CCCC1)C(O)C(O)c1nc2ccccc2s1,438.1493,[M-H]-,20.0,test,O=C(NC(Cc1ccccc1)C(=O)N1CCCC1)C(O)C(O)c1nc2ccccc2s1 +547161,O=C(NC(Cc1ccccc1)C(=O)N1CCCC1)C(O)C(O)c1nc2ccccc2s1,484.15478,[M+FA]-,15.0,test,O=C(NC(Cc1ccccc1)C(=O)N1CCCC1)C(O)C(O)c1nc2ccccc2s1 +547162,O=C(NC(Cc1ccccc1)C(=O)N1CCCC1)C(O)C(O)c1nc2ccccc2s1,484.15478,[M+FA]-,15.0,test,O=C(NC(Cc1ccccc1)C(=O)N1CCCC1)C(O)C(O)c1nc2ccccc2s1 +547163,O=C(NC(Cc1ccccc1)C(=O)N1CCCC1)C(O)C(O)c1nc2ccccc2s1,484.15478,[M+FA]-,20.0,test,O=C(NC(Cc1ccccc1)C(=O)N1CCCC1)C(O)C(O)c1nc2ccccc2s1 +547164,O=C(NC(Cc1ccccc1)C(=O)N1CCCC1)C(O)C(O)c1nc2ccccc2s1,484.15478,[M+FA]-,60.0,test,O=C(NC(Cc1ccccc1)C(=O)N1CCCC1)C(O)C(O)c1nc2ccccc2s1 +547165,O=C(NC(Cc1ccccc1)C(=O)N1CCCC1)C(O)C(O)c1nc2ccccc2s1,484.15478,[M+FA]-,15.0,test,O=C(NC(Cc1ccccc1)C(=O)N1CCCC1)C(O)C(O)c1nc2ccccc2s1 +547166,O=C(NC(Cc1ccccc1)C(=O)N1CCCC1)C(O)C(O)c1nc2ccccc2s1,440.16385,[M+H]+,20.0,test,O=C(NC(Cc1ccccc1)C(=O)N1CCCC1)C(O)C(O)c1nc2ccccc2s1 +547167,O=C(NC(Cc1ccccc1)C(=O)N1CCCC1)C(O)C(O)c1nc2ccccc2s1,440.16385,[M+H]+,20.0,test,O=C(NC(Cc1ccccc1)C(=O)N1CCCC1)C(O)C(O)c1nc2ccccc2s1 +547168,O=C(NC(Cc1ccccc1)C(=O)N1CCCC1)C(O)C(O)c1nc2ccccc2s1,440.16385,[M+H]+,60.0,test,O=C(NC(Cc1ccccc1)C(=O)N1CCCC1)C(O)C(O)c1nc2ccccc2s1 +547169,O=C(NC(Cc1ccccc1)C(=O)N1CCCC1)C(O)C(O)c1nc2ccccc2s1,440.16385,[M+H]+,30.0,test,O=C(NC(Cc1ccccc1)C(=O)N1CCCC1)C(O)C(O)c1nc2ccccc2s1 +547170,O=C(NC(Cc1ccccc1)C(=O)N1CCCC1)C(O)C(O)c1nc2ccccc2s1,440.16385,[M+H]+,20.0,test,O=C(NC(Cc1ccccc1)C(=O)N1CCCC1)C(O)C(O)c1nc2ccccc2s1 +547171,O=C(NC(Cc1ccccc1)C(=O)N1CCCC1)C(O)C(O)c1nc2ccccc2s1,440.16385,[M+H]+,60.0,test,O=C(NC(Cc1ccccc1)C(=O)N1CCCC1)C(O)C(O)c1nc2ccccc2s1 +547172,O=C(NC(Cc1ccccc1)C(=O)N1CCCC1)C(O)C(O)c1nc2ccccc2s1,440.16385,[M+H]+,30.0,test,O=C(NC(Cc1ccccc1)C(=O)N1CCCC1)C(O)C(O)c1nc2ccccc2s1 +547173,O=C(NC(Cc1ccccc1)C(=O)N1CCCC1)C(O)C(O)c1nc2ccccc2s1,440.16385,[M+H]+,20.0,test,O=C(NC(Cc1ccccc1)C(=O)N1CCCC1)C(O)C(O)c1nc2ccccc2s1 +547174,O=c1[nH]c2c(Cc3c-2ccc(S(=O)(=O)NCCCN2CCOCC2)c3)c2ccccc12,438.1493,[M-H]-,20.0,test,O=c1[nH]c2c(c3ccccc13)Cc1cc(S(=O)(=O)NCCCN3CCOCC3)ccc1-2 +547175,O=c1[nH]c2c(Cc3c-2ccc(S(=O)(=O)NCCCN2CCOCC2)c3)c2ccccc12,438.1493,[M-H]-,20.0,test,O=c1[nH]c2c(c3ccccc13)Cc1cc(S(=O)(=O)NCCCN3CCOCC3)ccc1-2 +547176,O=c1[nH]c2c(Cc3c-2ccc(S(=O)(=O)NCCCN2CCOCC2)c3)c2ccccc12,438.1493,[M-H]-,60.0,test,O=c1[nH]c2c(c3ccccc13)Cc1cc(S(=O)(=O)NCCCN3CCOCC3)ccc1-2 +547177,O=c1[nH]c2c(Cc3c-2ccc(S(=O)(=O)NCCCN2CCOCC2)c3)c2ccccc12,438.1493,[M-H]-,20.0,test,O=c1[nH]c2c(c3ccccc13)Cc1cc(S(=O)(=O)NCCCN3CCOCC3)ccc1-2 +547178,O=c1[nH]c2c(Cc3c-2ccc(S(=O)(=O)NCCCN2CCOCC2)c3)c2ccccc12,438.1493,[M-H]-,45.0,test,O=c1[nH]c2c(c3ccccc13)Cc1cc(S(=O)(=O)NCCCN3CCOCC3)ccc1-2 +547179,O=c1[nH]c2c(Cc3c-2ccc(S(=O)(=O)NCCCN2CCOCC2)c3)c2ccccc12,438.1493,[M-H]-,60.0,test,O=c1[nH]c2c(c3ccccc13)Cc1cc(S(=O)(=O)NCCCN3CCOCC3)ccc1-2 +547180,O=c1[nH]c2c(Cc3c-2ccc(S(=O)(=O)NCCCN2CCOCC2)c3)c2ccccc12,438.1493,[M-H]-,20.0,test,O=c1[nH]c2c(c3ccccc13)Cc1cc(S(=O)(=O)NCCCN3CCOCC3)ccc1-2 +547181,O=c1[nH]c2c(Cc3c-2ccc(S(=O)(=O)NCCCN2CCOCC2)c3)c2ccccc12,474.12598,[M+Cl]-,20.0,test,O=c1[nH]c2c(c3ccccc13)Cc1cc(S(=O)(=O)NCCCN3CCOCC3)ccc1-2 +547182,O=c1[nH]c2c(Cc3c-2ccc(S(=O)(=O)NCCCN2CCOCC2)c3)c2ccccc12,474.12598,[M+Cl]-,20.0,test,O=c1[nH]c2c(c3ccccc13)Cc1cc(S(=O)(=O)NCCCN3CCOCC3)ccc1-2 +547183,O=c1[nH]c2c(Cc3c-2ccc(S(=O)(=O)NCCCN2CCOCC2)c3)c2ccccc12,474.12598,[M+Cl]-,60.0,test,O=c1[nH]c2c(c3ccccc13)Cc1cc(S(=O)(=O)NCCCN3CCOCC3)ccc1-2 +547184,O=c1[nH]c2c(Cc3c-2ccc(S(=O)(=O)NCCCN2CCOCC2)c3)c2ccccc12,474.12598,[M+Cl]-,20.0,test,O=c1[nH]c2c(c3ccccc13)Cc1cc(S(=O)(=O)NCCCN3CCOCC3)ccc1-2 +547185,O=c1[nH]c2c(Cc3c-2ccc(S(=O)(=O)NCCCN2CCOCC2)c3)c2ccccc12,440.16385,[M+H]+,20.0,test,O=c1[nH]c2c(c3ccccc13)Cc1cc(S(=O)(=O)NCCCN3CCOCC3)ccc1-2 +547186,O=c1[nH]c2c(Cc3c-2ccc(S(=O)(=O)NCCCN2CCOCC2)c3)c2ccccc12,440.16385,[M+H]+,20.0,test,O=c1[nH]c2c(c3ccccc13)Cc1cc(S(=O)(=O)NCCCN3CCOCC3)ccc1-2 +547187,O=c1[nH]c2c(Cc3c-2ccc(S(=O)(=O)NCCCN2CCOCC2)c3)c2ccccc12,440.16385,[M+H]+,60.0,test,O=c1[nH]c2c(c3ccccc13)Cc1cc(S(=O)(=O)NCCCN3CCOCC3)ccc1-2 +547188,O=c1[nH]c2c(Cc3c-2ccc(S(=O)(=O)NCCCN2CCOCC2)c3)c2ccccc12,440.16385,[M+H]+,20.0,test,O=c1[nH]c2c(c3ccccc13)Cc1cc(S(=O)(=O)NCCCN3CCOCC3)ccc1-2 +547189,O=c1[nH]c2c(Cc3c-2ccc(S(=O)(=O)NCCCN2CCOCC2)c3)c2ccccc12,440.16385,[M+H]+,45.0,test,O=c1[nH]c2c(c3ccccc13)Cc1cc(S(=O)(=O)NCCCN3CCOCC3)ccc1-2 +547190,Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1,438.1493,[M-H]-,20.0,test,Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1 +547191,Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1,438.1493,[M-H]-,20.0,test,Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1 +547192,Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1,438.1493,[M-H]-,45.0,test,Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1 +547193,Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1,438.1493,[M-H]-,60.0,test,Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1 +547194,Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1,438.1493,[M-H]-,20.0,test,Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1 +547195,Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1,438.1493,[M-H]-,60.0,test,Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1 +547196,Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1,438.1493,[M-H]-,45.0,test,Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1 +547197,Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1,438.1493,[M-H]-,20.0,test,Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1 +547198,Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1,474.12598,[M+Cl]-,20.0,test,Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1 +547199,Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1,474.12598,[M+Cl]-,20.0,test,Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1 +547200,Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1,474.12598,[M+Cl]-,60.0,test,Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1 +547201,Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1,474.12598,[M+Cl]-,15.0,test,Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1 +547202,Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1,474.12598,[M+Cl]-,20.0,test,Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1 +547203,CCc1noc(NC(C)=O)c1-c1ccc(C)c(S(=O)(=O)N2CCCc3ccccc32)c1,438.1493,[M-H]-,20.0,test,CCc1noc(NC(C)=O)c1-c1ccc(C)c(S(=O)(=O)N2CCCc3ccccc32)c1 +547204,CCc1noc(NC(C)=O)c1-c1ccc(C)c(S(=O)(=O)N2CCCc3ccccc32)c1,438.1493,[M-H]-,20.0,test,CCc1noc(NC(C)=O)c1-c1ccc(C)c(S(=O)(=O)N2CCCc3ccccc32)c1 +547205,CCc1noc(NC(C)=O)c1-c1ccc(C)c(S(=O)(=O)N2CCCc3ccccc32)c1,438.1493,[M-H]-,45.0,test,CCc1noc(NC(C)=O)c1-c1ccc(C)c(S(=O)(=O)N2CCCc3ccccc32)c1 +547206,CCc1noc(NC(C)=O)c1-c1ccc(C)c(S(=O)(=O)N2CCCc3ccccc32)c1,438.1493,[M-H]-,60.0,test,CCc1noc(NC(C)=O)c1-c1ccc(C)c(S(=O)(=O)N2CCCc3ccccc32)c1 +547207,CCc1noc(NC(C)=O)c1-c1ccc(C)c(S(=O)(=O)N2CCCc3ccccc32)c1,438.1493,[M-H]-,20.0,test,CCc1noc(NC(C)=O)c1-c1ccc(C)c(S(=O)(=O)N2CCCc3ccccc32)c1 +547208,CCc1noc(NC(C)=O)c1-c1ccc(C)c(S(=O)(=O)N2CCCc3ccccc32)c1,438.1493,[M-H]-,45.0,test,CCc1noc(NC(C)=O)c1-c1ccc(C)c(S(=O)(=O)N2CCCc3ccccc32)c1 +547209,CCc1noc(NC(C)=O)c1-c1ccc(C)c(S(=O)(=O)N2CCCc3ccccc32)c1,438.1493,[M-H]-,60.0,test,CCc1noc(NC(C)=O)c1-c1ccc(C)c(S(=O)(=O)N2CCCc3ccccc32)c1 +547210,CCc1noc(NC(C)=O)c1-c1ccc(C)c(S(=O)(=O)N2CCCc3ccccc32)c1,438.1493,[M-H]-,20.0,test,CCc1noc(NC(C)=O)c1-c1ccc(C)c(S(=O)(=O)N2CCCc3ccccc32)c1 +547211,CCc1noc(NC(C)=O)c1-c1ccc(C)c(S(=O)(=O)N2CCCc3ccccc32)c1,474.12598,[M+Cl]-,20.0,test,CCc1noc(NC(C)=O)c1-c1ccc(C)c(S(=O)(=O)N2CCCc3ccccc32)c1 +547212,CCc1noc(NC(C)=O)c1-c1ccc(C)c(S(=O)(=O)N2CCCc3ccccc32)c1,474.12598,[M+Cl]-,20.0,test,CCc1noc(NC(C)=O)c1-c1ccc(C)c(S(=O)(=O)N2CCCc3ccccc32)c1 +547213,CCc1noc(NC(C)=O)c1-c1ccc(C)c(S(=O)(=O)N2CCCc3ccccc32)c1,474.12598,[M+Cl]-,60.0,test,CCc1noc(NC(C)=O)c1-c1ccc(C)c(S(=O)(=O)N2CCCc3ccccc32)c1 +547214,CCc1noc(NC(C)=O)c1-c1ccc(C)c(S(=O)(=O)N2CCCc3ccccc32)c1,474.12598,[M+Cl]-,15.0,test,CCc1noc(NC(C)=O)c1-c1ccc(C)c(S(=O)(=O)N2CCCc3ccccc32)c1 +547215,CCc1noc(NC(C)=O)c1-c1ccc(C)c(S(=O)(=O)N2CCCc3ccccc32)c1,474.12598,[M+Cl]-,20.0,test,CCc1noc(NC(C)=O)c1-c1ccc(C)c(S(=O)(=O)N2CCCc3ccccc32)c1 +547216,CC(C)N1CCCn2cc(S(=O)(=O)Nc3ccc(Oc4ccccc4)cc3)cc2C1=O,438.1493,[M-H]-,20.0,test,CC(C)N1CCCn2cc(S(=O)(=O)Nc3ccc(Oc4ccccc4)cc3)cc2C1=O +547217,CC(C)N1CCCn2cc(S(=O)(=O)Nc3ccc(Oc4ccccc4)cc3)cc2C1=O,438.1493,[M-H]-,20.0,test,CC(C)N1CCCn2cc(S(=O)(=O)Nc3ccc(Oc4ccccc4)cc3)cc2C1=O +547218,CC(C)N1CCCn2cc(S(=O)(=O)Nc3ccc(Oc4ccccc4)cc3)cc2C1=O,438.1493,[M-H]-,60.0,test,CC(C)N1CCCn2cc(S(=O)(=O)Nc3ccc(Oc4ccccc4)cc3)cc2C1=O +547219,CC(C)N1CCCn2cc(S(=O)(=O)Nc3ccc(Oc4ccccc4)cc3)cc2C1=O,438.1493,[M-H]-,20.0,test,CC(C)N1CCCn2cc(S(=O)(=O)Nc3ccc(Oc4ccccc4)cc3)cc2C1=O +547220,CC(C)N1CCCn2cc(S(=O)(=O)Nc3ccc(Oc4ccccc4)cc3)cc2C1=O,438.1493,[M-H]-,60.0,test,CC(C)N1CCCn2cc(S(=O)(=O)Nc3ccc(Oc4ccccc4)cc3)cc2C1=O +547221,CC(C)N1CCCn2cc(S(=O)(=O)Nc3ccc(Oc4ccccc4)cc3)cc2C1=O,438.1493,[M-H]-,20.0,test,CC(C)N1CCCn2cc(S(=O)(=O)Nc3ccc(Oc4ccccc4)cc3)cc2C1=O +547222,CC(C)N1CCCn2cc(S(=O)(=O)Nc3ccc(Oc4ccccc4)cc3)cc2C1=O,474.12598,[M+Cl]-,20.0,test,CC(C)N1CCCn2cc(S(=O)(=O)Nc3ccc(Oc4ccccc4)cc3)cc2C1=O +547223,CC(C)N1CCCn2cc(S(=O)(=O)Nc3ccc(Oc4ccccc4)cc3)cc2C1=O,474.12598,[M+Cl]-,20.0,test,CC(C)N1CCCn2cc(S(=O)(=O)Nc3ccc(Oc4ccccc4)cc3)cc2C1=O +547224,CC(C)N1CCCn2cc(S(=O)(=O)Nc3ccc(Oc4ccccc4)cc3)cc2C1=O,474.12598,[M+Cl]-,60.0,test,CC(C)N1CCCn2cc(S(=O)(=O)Nc3ccc(Oc4ccccc4)cc3)cc2C1=O +547225,CC(C)N1CCCn2cc(S(=O)(=O)Nc3ccc(Oc4ccccc4)cc3)cc2C1=O,484.15478,[M+FA]-,20.0,test,CC(C)N1CCCn2cc(S(=O)(=O)Nc3ccc(Oc4ccccc4)cc3)cc2C1=O +547226,CC(C)N1CCCn2cc(S(=O)(=O)Nc3ccc(Oc4ccccc4)cc3)cc2C1=O,484.15478,[M+FA]-,20.0,test,CC(C)N1CCCn2cc(S(=O)(=O)Nc3ccc(Oc4ccccc4)cc3)cc2C1=O +547227,CC(C)N1CCCn2cc(S(=O)(=O)Nc3ccc(Oc4ccccc4)cc3)cc2C1=O,484.15478,[M+FA]-,15.0,test,CC(C)N1CCCn2cc(S(=O)(=O)Nc3ccc(Oc4ccccc4)cc3)cc2C1=O +547228,CC(C)N1CCCn2cc(S(=O)(=O)Nc3ccc(Oc4ccccc4)cc3)cc2C1=O,484.15478,[M+FA]-,60.0,test,CC(C)N1CCCn2cc(S(=O)(=O)Nc3ccc(Oc4ccccc4)cc3)cc2C1=O +547229,CC(C)N1CCCn2cc(S(=O)(=O)Nc3ccc(Oc4ccccc4)cc3)cc2C1=O,484.15478,[M+FA]-,20.0,test,CC(C)N1CCCn2cc(S(=O)(=O)Nc3ccc(Oc4ccccc4)cc3)cc2C1=O +547230,COc1ccc(CCNC(=O)c2cc(-c3ccccc3)n(C3CCS(=O)(=O)C3)n2)cc1,484.15478,[M+FA]-,20.0,test,COc1ccc(CCNC(=O)c2cc(-c3ccccc3)n(C3CCS(=O)(=O)C3)n2)cc1 +547231,COc1ccc(CCNC(=O)c2cc(-c3ccccc3)n(C3CCS(=O)(=O)C3)n2)cc1,484.15478,[M+FA]-,20.0,test,COc1ccc(CCNC(=O)c2cc(-c3ccccc3)n(C3CCS(=O)(=O)C3)n2)cc1 +547232,COc1ccc(CCNC(=O)c2cc(-c3ccccc3)n(C3CCS(=O)(=O)C3)n2)cc1,484.15478,[M+FA]-,60.0,test,COc1ccc(CCNC(=O)c2cc(-c3ccccc3)n(C3CCS(=O)(=O)C3)n2)cc1 +547233,COc1ccc(CCNC(=O)c2cc(-c3ccccc3)n(C3CCS(=O)(=O)C3)n2)cc1,484.15478,[M+FA]-,15.0,test,COc1ccc(CCNC(=O)c2cc(-c3ccccc3)n(C3CCS(=O)(=O)C3)n2)cc1 +547234,COc1ccc(CCNC(=O)c2cc(-c3ccccc3)n(C3CCS(=O)(=O)C3)n2)cc1,484.15478,[M+FA]-,20.0,test,COc1ccc(CCNC(=O)c2cc(-c3ccccc3)n(C3CCS(=O)(=O)C3)n2)cc1 +547235,CC(=O)N1CCN(c2oc(-c3ccccc3C)nc2S(=O)(=O)c2ccc(C)cc2)CC1,440.16385,[M+H]+,20.0,test,CC(=O)N1CCN(c2oc(-c3ccccc3C)nc2S(=O)(=O)c2ccc(C)cc2)CC1 +547236,CC(=O)N1CCN(c2oc(-c3ccccc3C)nc2S(=O)(=O)c2ccc(C)cc2)CC1,440.16385,[M+H]+,20.0,test,CC(=O)N1CCN(c2oc(-c3ccccc3C)nc2S(=O)(=O)c2ccc(C)cc2)CC1 +547237,CC(=O)N1CCN(c2oc(-c3ccccc3C)nc2S(=O)(=O)c2ccc(C)cc2)CC1,440.16385,[M+H]+,60.0,test,CC(=O)N1CCN(c2oc(-c3ccccc3C)nc2S(=O)(=O)c2ccc(C)cc2)CC1 +547238,CC(=O)N1CCN(c2oc(-c3ccccc3C)nc2S(=O)(=O)c2ccc(C)cc2)CC1,440.16385,[M+H]+,15.0,test,CC(=O)N1CCN(c2oc(-c3ccccc3C)nc2S(=O)(=O)c2ccc(C)cc2)CC1 +547239,CC(=O)N1CCN(c2oc(-c3ccccc3C)nc2S(=O)(=O)c2ccc(C)cc2)CC1,440.16385,[M+H]+,20.0,test,CC(=O)N1CCN(c2oc(-c3ccccc3C)nc2S(=O)(=O)c2ccc(C)cc2)CC1 +547240,CCc1noc(NC(C)=O)c1-c1ccc(C)c(S(=O)(=O)N2CCCc3ccccc32)c1,440.16385,[M+H]+,20.0,test,CCc1noc(NC(C)=O)c1-c1ccc(C)c(S(=O)(=O)N2CCCc3ccccc32)c1 +547241,CCc1noc(NC(C)=O)c1-c1ccc(C)c(S(=O)(=O)N2CCCc3ccccc32)c1,440.16385,[M+H]+,20.0,test,CCc1noc(NC(C)=O)c1-c1ccc(C)c(S(=O)(=O)N2CCCc3ccccc32)c1 +547242,CCc1noc(NC(C)=O)c1-c1ccc(C)c(S(=O)(=O)N2CCCc3ccccc32)c1,440.16385,[M+H]+,30.0,test,CCc1noc(NC(C)=O)c1-c1ccc(C)c(S(=O)(=O)N2CCCc3ccccc32)c1 +547243,CCc1noc(NC(C)=O)c1-c1ccc(C)c(S(=O)(=O)N2CCCc3ccccc32)c1,440.16385,[M+H]+,60.0,test,CCc1noc(NC(C)=O)c1-c1ccc(C)c(S(=O)(=O)N2CCCc3ccccc32)c1 +547244,CCc1noc(NC(C)=O)c1-c1ccc(C)c(S(=O)(=O)N2CCCc3ccccc32)c1,440.16385,[M+H]+,15.0,test,CCc1noc(NC(C)=O)c1-c1ccc(C)c(S(=O)(=O)N2CCCc3ccccc32)c1 +547245,CCc1noc(NC(C)=O)c1-c1ccc(C)c(S(=O)(=O)N2CCCc3ccccc32)c1,440.16385,[M+H]+,20.0,test,CCc1noc(NC(C)=O)c1-c1ccc(C)c(S(=O)(=O)N2CCCc3ccccc32)c1 +547246,CCc1noc(NC(C)=O)c1-c1ccc(C)c(S(=O)(=O)N2CCCc3ccccc32)c1,440.16385,[M+H]+,60.0,test,CCc1noc(NC(C)=O)c1-c1ccc(C)c(S(=O)(=O)N2CCCc3ccccc32)c1 +547247,CCc1noc(NC(C)=O)c1-c1ccc(C)c(S(=O)(=O)N2CCCc3ccccc32)c1,440.16385,[M+H]+,20.0,test,CCc1noc(NC(C)=O)c1-c1ccc(C)c(S(=O)(=O)N2CCCc3ccccc32)c1 +547248,Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1,440.16385,[M+H]+,30.0,test,Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1 +547249,Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1,440.16385,[M+H]+,30.0,test,Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1 +547250,Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1,440.16385,[M+H]+,20.0,test,Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1 +547251,Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1,440.16385,[M+H]+,60.0,test,Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1 +547252,Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1,440.16385,[M+H]+,30.0,test,Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1 +547253,CC(C)N1CCCn2cc(S(=O)(=O)Nc3ccc(Oc4ccccc4)cc3)cc2C1=O,440.16385,[M+H]+,20.0,test,CC(C)N1CCCn2cc(S(=O)(=O)Nc3ccc(Oc4ccccc4)cc3)cc2C1=O +547254,CC(C)N1CCCn2cc(S(=O)(=O)Nc3ccc(Oc4ccccc4)cc3)cc2C1=O,440.16385,[M+H]+,20.0,test,CC(C)N1CCCn2cc(S(=O)(=O)Nc3ccc(Oc4ccccc4)cc3)cc2C1=O +547255,CC(C)N1CCCn2cc(S(=O)(=O)Nc3ccc(Oc4ccccc4)cc3)cc2C1=O,440.16385,[M+H]+,45.0,test,CC(C)N1CCCn2cc(S(=O)(=O)Nc3ccc(Oc4ccccc4)cc3)cc2C1=O +547256,CC(C)N1CCCn2cc(S(=O)(=O)Nc3ccc(Oc4ccccc4)cc3)cc2C1=O,440.16385,[M+H]+,60.0,test,CC(C)N1CCCn2cc(S(=O)(=O)Nc3ccc(Oc4ccccc4)cc3)cc2C1=O +547257,CC(C)N1CCCn2cc(S(=O)(=O)Nc3ccc(Oc4ccccc4)cc3)cc2C1=O,440.16385,[M+H]+,20.0,test,CC(C)N1CCCn2cc(S(=O)(=O)Nc3ccc(Oc4ccccc4)cc3)cc2C1=O +547258,CC(C)N1CCCn2cc(S(=O)(=O)Nc3ccc(Oc4ccccc4)cc3)cc2C1=O,440.16385,[M+H]+,45.0,test,CC(C)N1CCCn2cc(S(=O)(=O)Nc3ccc(Oc4ccccc4)cc3)cc2C1=O +547259,CC(C)N1CCCn2cc(S(=O)(=O)Nc3ccc(Oc4ccccc4)cc3)cc2C1=O,440.16385,[M+H]+,60.0,test,CC(C)N1CCCn2cc(S(=O)(=O)Nc3ccc(Oc4ccccc4)cc3)cc2C1=O +547260,CC(C)N1CCCn2cc(S(=O)(=O)Nc3ccc(Oc4ccccc4)cc3)cc2C1=O,440.16385,[M+H]+,20.0,test,CC(C)N1CCCn2cc(S(=O)(=O)Nc3ccc(Oc4ccccc4)cc3)cc2C1=O +547261,COc1ccc(CCNC(=O)c2cc(-c3ccccc3)n(C3CCS(=O)(=O)C3)n2)cc1,440.16385,[M+H]+,20.0,test,COc1ccc(CCNC(=O)c2cc(-c3ccccc3)n(C3CCS(=O)(=O)C3)n2)cc1 +547262,COc1ccc(CCNC(=O)c2cc(-c3ccccc3)n(C3CCS(=O)(=O)C3)n2)cc1,440.16385,[M+H]+,20.0,test,COc1ccc(CCNC(=O)c2cc(-c3ccccc3)n(C3CCS(=O)(=O)C3)n2)cc1 +547263,COc1ccc(CCNC(=O)c2cc(-c3ccccc3)n(C3CCS(=O)(=O)C3)n2)cc1,440.16385,[M+H]+,60.0,test,COc1ccc(CCNC(=O)c2cc(-c3ccccc3)n(C3CCS(=O)(=O)C3)n2)cc1 +547264,COc1ccc(CCNC(=O)c2cc(-c3ccccc3)n(C3CCS(=O)(=O)C3)n2)cc1,440.16385,[M+H]+,30.0,test,COc1ccc(CCNC(=O)c2cc(-c3ccccc3)n(C3CCS(=O)(=O)C3)n2)cc1 +547265,COc1ccc(CCNC(=O)c2cc(-c3ccccc3)n(C3CCS(=O)(=O)C3)n2)cc1,440.16385,[M+H]+,20.0,test,COc1ccc(CCNC(=O)c2cc(-c3ccccc3)n(C3CCS(=O)(=O)C3)n2)cc1 +547266,CC(C)N(CCC(=O)c1cc2ccccc2cc1)Cc1ccccc1,332.20089,[M+H]+,20.0,test,CC(C)N(CCC(=O)c1ccc2ccccc2c1)Cc1ccccc1 +547267,CC(C)N(CCC(=O)c1cc2ccccc2cc1)Cc1ccccc1,332.20089,[M+H]+,20.0,test,CC(C)N(CCC(=O)c1ccc2ccccc2c1)Cc1ccccc1 +547268,CC(C)N(CCC(=O)c1cc2ccccc2cc1)Cc1ccccc1,332.20089,[M+H]+,15.0,test,CC(C)N(CCC(=O)c1ccc2ccccc2c1)Cc1ccccc1 +547269,CC(C)N(CCC(=O)c1cc2ccccc2cc1)Cc1ccccc1,332.20089,[M+H]+,60.0,test,CC(C)N(CCC(=O)c1ccc2ccccc2c1)Cc1ccccc1 +547270,CC(C)N(CCC(=O)c1cc2ccccc2cc1)Cc1ccccc1,332.20089,[M+H]+,30.0,test,CC(C)N(CCC(=O)c1ccc2ccccc2c1)Cc1ccccc1 +547271,CC(C)N(CCC(=O)c1cc2ccccc2cc1)Cc1ccccc1,332.20089,[M+H]+,20.0,test,CC(C)N(CCC(=O)c1ccc2ccccc2c1)Cc1ccccc1 +547272,CC(C)N(CCC(=O)c1cc2ccccc2cc1)Cc1ccccc1,332.20089,[M+H]+,60.0,test,CC(C)N(CCC(=O)c1ccc2ccccc2c1)Cc1ccccc1 +547273,CC(C)N(CCC(=O)c1cc2ccccc2cc1)Cc1ccccc1,332.20089,[M+H]+,20.0,test,CC(C)N(CCC(=O)c1ccc2ccccc2c1)Cc1ccccc1 +547274,CC(C)=CCCC1(C)C=Cc2c(O1)c(C)cc1c2[nH]c2ccccc21,330.18634,[M-H]-,20.0,test,CC(C)=CCCC1(C)C=Cc2c(c(C)cc3c2[nH]c2ccccc23)O1 +547275,CC(C)=CCCC1(C)C=Cc2c(O1)c(C)cc1c2[nH]c2ccccc21,330.18634,[M-H]-,20.0,test,CC(C)=CCCC1(C)C=Cc2c(c(C)cc3c2[nH]c2ccccc23)O1 +547276,CC(C)=CCCC1(C)C=Cc2c(O1)c(C)cc1c2[nH]c2ccccc21,330.18634,[M-H]-,60.0,test,CC(C)=CCCC1(C)C=Cc2c(c(C)cc3c2[nH]c2ccccc23)O1 +547277,CC(C)=CCCC1(C)C=Cc2c(O1)c(C)cc1c2[nH]c2ccccc21,330.18634,[M-H]-,20.0,test,CC(C)=CCCC1(C)C=Cc2c(c(C)cc3c2[nH]c2ccccc23)O1 +547278,CC(C)=CCCC1(C)C=Cc2c(O1)c(C)cc1c2[nH]c2ccccc21,330.18634,[M-H]-,45.0,test,CC(C)=CCCC1(C)C=Cc2c(c(C)cc3c2[nH]c2ccccc23)O1 +547279,O=C(c1ccccc1Cl)N1CCC2(CC1)Nc1cccnc1N=C2NC1CCCC1,422.17531,[M-H]-,20.0,test,O=C(c1ccccc1Cl)N1CCC2(CC1)Nc1cccnc1N=C2NC1CCCC1 +547280,O=C(c1ccccc1Cl)N1CCC2(CC1)Nc1cccnc1N=C2NC1CCCC1,422.17531,[M-H]-,20.0,test,O=C(c1ccccc1Cl)N1CCC2(CC1)Nc1cccnc1N=C2NC1CCCC1 +547281,O=C(c1ccccc1Cl)N1CCC2(CC1)Nc1cccnc1N=C2NC1CCCC1,422.17531,[M-H]-,45.0,test,O=C(c1ccccc1Cl)N1CCC2(CC1)Nc1cccnc1N=C2NC1CCCC1 +547282,O=C(c1ccccc1Cl)N1CCC2(CC1)Nc1cccnc1N=C2NC1CCCC1,422.17531,[M-H]-,60.0,test,O=C(c1ccccc1Cl)N1CCC2(CC1)Nc1cccnc1N=C2NC1CCCC1 +547283,O=C(c1ccccc1Cl)N1CCC2(CC1)Nc1cccnc1N=C2NC1CCCC1,422.17531,[M-H]-,20.0,test,O=C(c1ccccc1Cl)N1CCC2(CC1)Nc1cccnc1N=C2NC1CCCC1 +547284,O=C(c1ccccc1Cl)N1CCC2(CC1)Nc1cccnc1N=C2NC1CCCC1,468.18079,[M+FA]-,20.0,test,O=C(c1ccccc1Cl)N1CCC2(CC1)Nc1cccnc1N=C2NC1CCCC1 +547285,O=C(c1ccccc1Cl)N1CCC2(CC1)Nc1cccnc1N=C2NC1CCCC1,468.18079,[M+FA]-,20.0,test,O=C(c1ccccc1Cl)N1CCC2(CC1)Nc1cccnc1N=C2NC1CCCC1 +547286,O=C(c1ccccc1Cl)N1CCC2(CC1)Nc1cccnc1N=C2NC1CCCC1,468.18079,[M+FA]-,60.0,test,O=C(c1ccccc1Cl)N1CCC2(CC1)Nc1cccnc1N=C2NC1CCCC1 +547287,O=C(c1ccccc1Cl)N1CCC2(CC1)Nc1cccnc1N=C2NC1CCCC1,468.18079,[M+FA]-,15.0,test,O=C(c1ccccc1Cl)N1CCC2(CC1)Nc1cccnc1N=C2NC1CCCC1 +547288,O=C(c1ccccc1Cl)N1CCC2(CC1)Nc1cccnc1N=C2NC1CCCC1,468.18079,[M+FA]-,20.0,test,O=C(c1ccccc1Cl)N1CCC2(CC1)Nc1cccnc1N=C2NC1CCCC1 +547289,O=C(c1ccccc1Cl)N1CCC2(CC1)Nc1cccnc1N=C2NC1CCCC1,424.18986,[M+H]+,20.0,test,O=C(c1ccccc1Cl)N1CCC2(CC1)Nc1cccnc1N=C2NC1CCCC1 +547290,O=C(c1ccccc1Cl)N1CCC2(CC1)Nc1cccnc1N=C2NC1CCCC1,424.18986,[M+H]+,20.0,test,O=C(c1ccccc1Cl)N1CCC2(CC1)Nc1cccnc1N=C2NC1CCCC1 +547291,O=C(c1ccccc1Cl)N1CCC2(CC1)Nc1cccnc1N=C2NC1CCCC1,424.18986,[M+H]+,45.0,test,O=C(c1ccccc1Cl)N1CCC2(CC1)Nc1cccnc1N=C2NC1CCCC1 +547292,O=C(c1ccccc1Cl)N1CCC2(CC1)Nc1cccnc1N=C2NC1CCCC1,424.18986,[M+H]+,60.0,test,O=C(c1ccccc1Cl)N1CCC2(CC1)Nc1cccnc1N=C2NC1CCCC1 +547293,O=C(c1ccccc1Cl)N1CCC2(CC1)Nc1cccnc1N=C2NC1CCCC1,424.18986,[M+H]+,20.0,test,O=C(c1ccccc1Cl)N1CCC2(CC1)Nc1cccnc1N=C2NC1CCCC1 +547294,O=C(c1ccccc1Cl)N1CCC2(CC1)Nc1cccnc1N=C2NC1CCCC1,424.18986,[M+H]+,60.0,test,O=C(c1ccccc1Cl)N1CCC2(CC1)Nc1cccnc1N=C2NC1CCCC1 +547295,O=C(c1ccccc1Cl)N1CCC2(CC1)Nc1cccnc1N=C2NC1CCCC1,424.18986,[M+H]+,20.0,test,O=C(c1ccccc1Cl)N1CCC2(CC1)Nc1cccnc1N=C2NC1CCCC1 +547296,O=C(c1ccccc1Cl)N1CCC2(CC1)Nc1cccnc1N=C2NC1CCCC1,424.18986,[M+H]+,45.0,test,O=C(c1ccccc1Cl)N1CCC2(CC1)Nc1cccnc1N=C2NC1CCCC1 +547297,C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1,431.17879,[M-H]-,20.0,test,C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1 +547298,C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1,431.17879,[M-H]-,20.0,test,C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1 +547299,C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1,431.17879,[M-H]-,60.0,test,C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1 +547300,C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1,431.17879,[M-H]-,30.0,test,C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1 +547301,C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1,431.17879,[M-H]-,20.0,test,C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1 +547302,C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1,467.15546,[M+Cl]-,20.0,test,C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1 +547303,C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1,467.15546,[M+Cl]-,20.0,test,C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1 +547304,C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1,467.15546,[M+Cl]-,60.0,test,C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1 +547305,C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1,467.15546,[M+Cl]-,15.0,test,C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1 +547306,C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1,467.15546,[M+Cl]-,20.0,test,C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1 +547307,C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1,477.18427,[M+FA]-,20.0,test,C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1 +547308,C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1,477.18427,[M+FA]-,20.0,test,C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1 +547309,C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1,477.18427,[M+FA]-,60.0,test,C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1 +547310,C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1,477.18427,[M+FA]-,15.0,test,C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1 +547311,C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1,477.18427,[M+FA]-,20.0,test,C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1 +547312,C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1,477.18427,[M+FA]-,60.0,test,C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1 +547313,C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1,477.18427,[M+FA]-,15.0,test,C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1 +547314,C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1,477.18427,[M+FA]-,20.0,test,C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1 +547315,C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1,433.19334,[M+H]+,20.0,test,C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1 +547316,C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1,433.19334,[M+H]+,20.0,test,C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1 +547317,C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1,433.19334,[M+H]+,60.0,test,C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1 +547318,C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1,433.19334,[M+H]+,15.0,test,C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1 +547319,C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1,433.19334,[M+H]+,20.0,test,C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1 +547320,CCOc1ccc2ccccc2c1C(=O)NCC(c1cccs1)N1CCOCC1,411.17369,[M+H]+,20.0,test,CCOc1ccc2ccccc2c1C(=O)NCC(c1cccs1)N1CCOCC1 +547321,CCOc1ccc2ccccc2c1C(=O)NCC(c1cccs1)N1CCOCC1,411.17369,[M+H]+,20.0,test,CCOc1ccc2ccccc2c1C(=O)NCC(c1cccs1)N1CCOCC1 +547322,CCOc1ccc2ccccc2c1C(=O)NCC(c1cccs1)N1CCOCC1,411.17369,[M+H]+,15.0,test,CCOc1ccc2ccccc2c1C(=O)NCC(c1cccs1)N1CCOCC1 +547323,CCOc1ccc2ccccc2c1C(=O)NCC(c1cccs1)N1CCOCC1,411.17369,[M+H]+,60.0,test,CCOc1ccc2ccccc2c1C(=O)NCC(c1cccs1)N1CCOCC1 +547324,CCOc1ccc2ccccc2c1C(=O)NCC(c1cccs1)N1CCOCC1,411.17369,[M+H]+,30.0,test,CCOc1ccc2ccccc2c1C(=O)NCC(c1cccs1)N1CCOCC1 +547325,CCOc1ccc2ccccc2c1C(=O)NCC(c1cccs1)N1CCOCC1,411.17369,[M+H]+,20.0,test,CCOc1ccc2ccccc2c1C(=O)NCC(c1cccs1)N1CCOCC1 +547326,CCOc1ccc2ccccc2c1C(=O)NCC(c1cccs1)N1CCOCC1,411.17369,[M+H]+,20.0,test,CCOc1ccc2ccccc2c1C(=O)NCC(c1cccs1)N1CCOCC1 +547327,CCOc1ccc2ccccc2c1C(=O)NCC(c1cccs1)N1CCOCC1,411.17369,[M+H]+,60.0,test,CCOc1ccc2ccccc2c1C(=O)NCC(c1cccs1)N1CCOCC1 +547328,CSCC[C@H](NC(=O)CCn1ccc2c1cc(OCc1ccccc1)cc2)C(=O)O,425.15405,[M-H]-,20.0,test,CSCC[C@H](NC(=O)CCn1ccc2ccc(OCc3ccccc3)cc21)C(=O)O +547329,CSCC[C@H](NC(=O)CCn1ccc2c1cc(OCc1ccccc1)cc2)C(=O)O,425.15405,[M-H]-,20.0,test,CSCC[C@H](NC(=O)CCn1ccc2ccc(OCc3ccccc3)cc21)C(=O)O +547330,CSCC[C@H](NC(=O)CCn1ccc2c1cc(OCc1ccccc1)cc2)C(=O)O,425.15405,[M-H]-,60.0,test,CSCC[C@H](NC(=O)CCn1ccc2ccc(OCc3ccccc3)cc21)C(=O)O +547331,CSCC[C@H](NC(=O)CCn1ccc2c1cc(OCc1ccccc1)cc2)C(=O)O,425.15405,[M-H]-,30.0,test,CSCC[C@H](NC(=O)CCn1ccc2ccc(OCc3ccccc3)cc21)C(=O)O +547332,CSCC[C@H](NC(=O)CCn1ccc2c1cc(OCc1ccccc1)cc2)C(=O)O,425.15405,[M-H]-,20.0,test,CSCC[C@H](NC(=O)CCn1ccc2ccc(OCc3ccccc3)cc21)C(=O)O +547333,CSCC[C@H](NC(=O)CCn1ccc2c1cc(OCc1ccccc1)cc2)C(=O)O,425.15405,[M-H]-,60.0,test,CSCC[C@H](NC(=O)CCn1ccc2ccc(OCc3ccccc3)cc21)C(=O)O +547334,CSCC[C@H](NC(=O)CCn1ccc2c1cc(OCc1ccccc1)cc2)C(=O)O,425.15405,[M-H]-,30.0,test,CSCC[C@H](NC(=O)CCn1ccc2ccc(OCc3ccccc3)cc21)C(=O)O +547335,CSCC[C@H](NC(=O)CCn1ccc2c1cc(OCc1ccccc1)cc2)C(=O)O,425.15405,[M-H]-,20.0,test,CSCC[C@H](NC(=O)CCn1ccc2ccc(OCc3ccccc3)cc21)C(=O)O +547336,CSCC[C@H](NC(=O)CCn1ccc2c1cc(OCc1ccccc1)cc2)C(=O)O,427.1686,[M+H]+,20.0,test,CSCC[C@H](NC(=O)CCn1ccc2ccc(OCc3ccccc3)cc21)C(=O)O +547337,CSCC[C@H](NC(=O)CCn1ccc2c1cc(OCc1ccccc1)cc2)C(=O)O,427.1686,[M+H]+,20.0,test,CSCC[C@H](NC(=O)CCn1ccc2ccc(OCc3ccccc3)cc21)C(=O)O +547338,CSCC[C@H](NC(=O)CCn1ccc2c1cc(OCc1ccccc1)cc2)C(=O)O,427.1686,[M+H]+,60.0,test,CSCC[C@H](NC(=O)CCn1ccc2ccc(OCc3ccccc3)cc21)C(=O)O +547339,CSCC[C@H](NC(=O)CCn1ccc2c1cc(OCc1ccccc1)cc2)C(=O)O,427.1686,[M+H]+,30.0,test,CSCC[C@H](NC(=O)CCn1ccc2ccc(OCc3ccccc3)cc21)C(=O)O +547340,CSCC[C@H](NC(=O)CCn1ccc2c1cc(OCc1ccccc1)cc2)C(=O)O,427.1686,[M+H]+,20.0,test,CSCC[C@H](NC(=O)CCn1ccc2ccc(OCc3ccccc3)cc21)C(=O)O +547341,CSCC[C@H](NC(=O)CCn1ccc2c1cc(OCc1ccccc1)cc2)C(=O)O,427.1686,[M+H]+,60.0,test,CSCC[C@H](NC(=O)CCn1ccc2ccc(OCc3ccccc3)cc21)C(=O)O +547342,CSCC[C@H](NC(=O)CCn1ccc2c1cc(OCc1ccccc1)cc2)C(=O)O,427.1686,[M+H]+,30.0,test,CSCC[C@H](NC(=O)CCn1ccc2ccc(OCc3ccccc3)cc21)C(=O)O +547343,CSCC[C@H](NC(=O)CCn1ccc2c1cc(OCc1ccccc1)cc2)C(=O)O,427.1686,[M+H]+,20.0,test,CSCC[C@H](NC(=O)CCn1ccc2ccc(OCc3ccccc3)cc21)C(=O)O +547344,COC(=O)[C@H](CCSC)NC(=O)Cn1ccc2c1ccc(OCc1ccccc1)c2,427.1686,[M+H]+,30.0,test,COC(=O)[C@H](CCSC)NC(=O)Cn1ccc2cc(OCc3ccccc3)ccc21 +547345,COC(=O)[C@H](CCSC)NC(=O)Cn1ccc2c1ccc(OCc1ccccc1)c2,427.1686,[M+H]+,30.0,test,COC(=O)[C@H](CCSC)NC(=O)Cn1ccc2cc(OCc3ccccc3)ccc21 +547346,COC(=O)[C@H](CCSC)NC(=O)Cn1ccc2c1ccc(OCc1ccccc1)c2,427.1686,[M+H]+,20.0,test,COC(=O)[C@H](CCSC)NC(=O)Cn1ccc2cc(OCc3ccccc3)ccc21 +547347,COC(=O)[C@H](CCSC)NC(=O)Cn1ccc2c1ccc(OCc1ccccc1)c2,427.1686,[M+H]+,60.0,test,COC(=O)[C@H](CCSC)NC(=O)Cn1ccc2cc(OCc3ccccc3)ccc21 +547348,COC(=O)[C@H](CCSC)NC(=O)Cn1ccc2c1ccc(OCc1ccccc1)c2,427.1686,[M+H]+,30.0,test,COC(=O)[C@H](CCSC)NC(=O)Cn1ccc2cc(OCc3ccccc3)ccc21 +547349,COc1cccc(C(CNS(=O)(=O)c2cccc3ccccc23)N2CCOCC2)c1,425.15405,[M-H]-,20.0,test,COc1cccc(C(CNS(=O)(=O)c2cccc3ccccc23)N2CCOCC2)c1 +547350,COc1cccc(C(CNS(=O)(=O)c2cccc3ccccc23)N2CCOCC2)c1,425.15405,[M-H]-,20.0,test,COc1cccc(C(CNS(=O)(=O)c2cccc3ccccc23)N2CCOCC2)c1 +547351,COc1cccc(C(CNS(=O)(=O)c2cccc3ccccc23)N2CCOCC2)c1,425.15405,[M-H]-,45.0,test,COc1cccc(C(CNS(=O)(=O)c2cccc3ccccc23)N2CCOCC2)c1 +547352,COc1cccc(C(CNS(=O)(=O)c2cccc3ccccc23)N2CCOCC2)c1,425.15405,[M-H]-,60.0,test,COc1cccc(C(CNS(=O)(=O)c2cccc3ccccc23)N2CCOCC2)c1 +547353,COc1cccc(C(CNS(=O)(=O)c2cccc3ccccc23)N2CCOCC2)c1,425.15405,[M-H]-,20.0,test,COc1cccc(C(CNS(=O)(=O)c2cccc3ccccc23)N2CCOCC2)c1 +547354,CCOc1cc(C(=O)NCc2cncc(-c3ccsc3)c2)cc(OCC)c1OCC,471.15953,[M+FA]-,20.0,test,CCOc1cc(C(=O)NCc2cncc(-c3ccsc3)c2)cc(OCC)c1OCC +547355,CCOc1cc(C(=O)NCc2cncc(-c3ccsc3)c2)cc(OCC)c1OCC,471.15953,[M+FA]-,20.0,test,CCOc1cc(C(=O)NCc2cncc(-c3ccsc3)c2)cc(OCC)c1OCC +547356,CCOc1cc(C(=O)NCc2cncc(-c3ccsc3)c2)cc(OCC)c1OCC,471.15953,[M+FA]-,60.0,test,CCOc1cc(C(=O)NCc2cncc(-c3ccsc3)c2)cc(OCC)c1OCC +547357,CCOc1cc(C(=O)NCc2cncc(-c3ccsc3)c2)cc(OCC)c1OCC,471.15953,[M+FA]-,15.0,test,CCOc1cc(C(=O)NCc2cncc(-c3ccsc3)c2)cc(OCC)c1OCC +547358,CCOc1cc(C(=O)NCc2cncc(-c3ccsc3)c2)cc(OCC)c1OCC,471.15953,[M+FA]-,20.0,test,CCOc1cc(C(=O)NCc2cncc(-c3ccsc3)c2)cc(OCC)c1OCC +547359,CCOc1cc(C(=O)NCc2cncc(-c3ccsc3)c2)cc(OCC)c1OCC,471.15953,[M+FA]-,60.0,test,CCOc1cc(C(=O)NCc2cncc(-c3ccsc3)c2)cc(OCC)c1OCC +547360,CCOc1cc(C(=O)NCc2cncc(-c3ccsc3)c2)cc(OCC)c1OCC,471.15953,[M+FA]-,15.0,test,CCOc1cc(C(=O)NCc2cncc(-c3ccsc3)c2)cc(OCC)c1OCC +547361,CCOc1cc(C(=O)NCc2cncc(-c3ccsc3)c2)cc(OCC)c1OCC,471.15953,[M+FA]-,20.0,test,CCOc1cc(C(=O)NCc2cncc(-c3ccsc3)c2)cc(OCC)c1OCC +547362,COc1cccc(C(CNS(=O)(=O)c2cccc3ccccc23)N2CCOCC2)c1,427.1686,[M+H]+,20.0,test,COc1cccc(C(CNS(=O)(=O)c2cccc3ccccc23)N2CCOCC2)c1 +547363,COc1cccc(C(CNS(=O)(=O)c2cccc3ccccc23)N2CCOCC2)c1,427.1686,[M+H]+,20.0,test,COc1cccc(C(CNS(=O)(=O)c2cccc3ccccc23)N2CCOCC2)c1 +547364,COc1cccc(C(CNS(=O)(=O)c2cccc3ccccc23)N2CCOCC2)c1,427.1686,[M+H]+,60.0,test,COc1cccc(C(CNS(=O)(=O)c2cccc3ccccc23)N2CCOCC2)c1 +547365,COc1cccc(C(CNS(=O)(=O)c2cccc3ccccc23)N2CCOCC2)c1,427.1686,[M+H]+,30.0,test,COc1cccc(C(CNS(=O)(=O)c2cccc3ccccc23)N2CCOCC2)c1 +547366,COc1cccc(C(CNS(=O)(=O)c2cccc3ccccc23)N2CCOCC2)c1,427.1686,[M+H]+,20.0,test,COc1cccc(C(CNS(=O)(=O)c2cccc3ccccc23)N2CCOCC2)c1 +547367,COc1cccc(C(CNS(=O)(=O)c2cccc3ccccc23)N2CCOCC2)c1,427.1686,[M+H]+,30.0,test,COc1cccc(C(CNS(=O)(=O)c2cccc3ccccc23)N2CCOCC2)c1 +547368,COc1cccc(C(CNS(=O)(=O)c2cccc3ccccc23)N2CCOCC2)c1,427.1686,[M+H]+,20.0,test,COc1cccc(C(CNS(=O)(=O)c2cccc3ccccc23)N2CCOCC2)c1 +547369,COc1cccc(C(CNS(=O)(=O)c2cccc3ccccc23)N2CCOCC2)c1,427.1686,[M+H]+,60.0,test,COc1cccc(C(CNS(=O)(=O)c2cccc3ccccc23)N2CCOCC2)c1 +547370,CCOc1cc(C(=O)NCc2cncc(-c3ccsc3)c2)cc(OCC)c1OCC,427.1686,[M+H]+,20.0,test,CCOc1cc(C(=O)NCc2cncc(-c3ccsc3)c2)cc(OCC)c1OCC +547371,CCOc1cc(C(=O)NCc2cncc(-c3ccsc3)c2)cc(OCC)c1OCC,427.1686,[M+H]+,20.0,test,CCOc1cc(C(=O)NCc2cncc(-c3ccsc3)c2)cc(OCC)c1OCC +547372,CCOc1cc(C(=O)NCc2cncc(-c3ccsc3)c2)cc(OCC)c1OCC,427.1686,[M+H]+,60.0,test,CCOc1cc(C(=O)NCc2cncc(-c3ccsc3)c2)cc(OCC)c1OCC +547373,CCOc1cc(C(=O)NCc2cncc(-c3ccsc3)c2)cc(OCC)c1OCC,427.1686,[M+H]+,30.0,test,CCOc1cc(C(=O)NCc2cncc(-c3ccsc3)c2)cc(OCC)c1OCC +547374,CCOc1cc(C(=O)NCc2cncc(-c3ccsc3)c2)cc(OCC)c1OCC,427.1686,[M+H]+,20.0,test,CCOc1cc(C(=O)NCc2cncc(-c3ccsc3)c2)cc(OCC)c1OCC +547375,CCOc1cc(C(=O)NCc2cncc(-c3ccsc3)c2)cc(OCC)c1OCC,427.1686,[M+H]+,45.0,test,CCOc1cc(C(=O)NCc2cncc(-c3ccsc3)c2)cc(OCC)c1OCC +547376,CCOc1cc(C(=O)NCc2cncc(-c3ccsc3)c2)cc(OCC)c1OCC,427.1686,[M+H]+,60.0,test,CCOc1cc(C(=O)NCc2cncc(-c3ccsc3)c2)cc(OCC)c1OCC +547377,CCOc1cc(C(=O)NCc2cncc(-c3ccsc3)c2)cc(OCC)c1OCC,427.1686,[M+H]+,45.0,test,CCOc1cc(C(=O)NCc2cncc(-c3ccsc3)c2)cc(OCC)c1OCC +547378,CCOc1cc(C(=O)NCc2cncc(-c3ccsc3)c2)cc(OCC)c1OCC,427.1686,[M+H]+,20.0,test,CCOc1cc(C(=O)NCc2cncc(-c3ccsc3)c2)cc(OCC)c1OCC +547379,CCOC(=O)c1c(C)nc(N2CCC(C(=O)NS(=O)(=O)Cc3ccccc3)CC2)c(C#N)c1,469.15512,[M-H]-,20.0,test,CCOC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccccc3)CC2)nc1C +547380,CCOC(=O)c1c(C)nc(N2CCC(C(=O)NS(=O)(=O)Cc3ccccc3)CC2)c(C#N)c1,469.15512,[M-H]-,20.0,test,CCOC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccccc3)CC2)nc1C +547381,CCOC(=O)c1c(C)nc(N2CCC(C(=O)NS(=O)(=O)Cc3ccccc3)CC2)c(C#N)c1,469.15512,[M-H]-,60.0,test,CCOC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccccc3)CC2)nc1C +547382,CCOC(=O)c1c(C)nc(N2CCC(C(=O)NS(=O)(=O)Cc3ccccc3)CC2)c(C#N)c1,469.15512,[M-H]-,20.0,test,CCOC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccccc3)CC2)nc1C +547383,CCOC(=O)c1c(C)nc(N2CCC(C(=O)NS(=O)(=O)Cc3ccccc3)CC2)c(C#N)c1,469.15512,[M-H]-,45.0,test,CCOC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccccc3)CC2)nc1C +547384,CCOC(=O)c1c(C)nc(N2CCC(C(=O)NS(=O)(=O)Cc3ccccc3)CC2)c(C#N)c1,469.15512,[M-H]-,60.0,test,CCOC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccccc3)CC2)nc1C +547385,CCOC(=O)c1c(C)nc(N2CCC(C(=O)NS(=O)(=O)Cc3ccccc3)CC2)c(C#N)c1,469.15512,[M-H]-,20.0,test,CCOC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccccc3)CC2)nc1C +547386,CCOC(=O)c1c(C)nc(N2CCC(C(=O)NS(=O)(=O)Cc3ccccc3)CC2)c(C#N)c1,469.15512,[M-H]-,45.0,test,CCOC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccccc3)CC2)nc1C +547387,CCOC(=O)c1c(C)nc(N2CCC(C(=O)NS(=O)(=O)Cc3ccccc3)CC2)c(C#N)c1,471.16967,[M+H]+,20.0,test,CCOC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccccc3)CC2)nc1C +547388,CCOC(=O)c1c(C)nc(N2CCC(C(=O)NS(=O)(=O)Cc3ccccc3)CC2)c(C#N)c1,471.16967,[M+H]+,20.0,test,CCOC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccccc3)CC2)nc1C +547389,CCOC(=O)c1c(C)nc(N2CCC(C(=O)NS(=O)(=O)Cc3ccccc3)CC2)c(C#N)c1,471.16967,[M+H]+,60.0,test,CCOC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccccc3)CC2)nc1C +547390,CCOC(=O)c1c(C)nc(N2CCC(C(=O)NS(=O)(=O)Cc3ccccc3)CC2)c(C#N)c1,471.16967,[M+H]+,30.0,test,CCOC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccccc3)CC2)nc1C +547391,CCOC(=O)c1c(C)nc(N2CCC(C(=O)NS(=O)(=O)Cc3ccccc3)CC2)c(C#N)c1,471.16967,[M+H]+,20.0,test,CCOC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccccc3)CC2)nc1C +547392,COc1ccc(-c2nc3c(c(C(=O)N4CCOCC4)c2)c(C)nn3C2CCS(=O)(=O)C2)cc1,471.16967,[M+H]+,20.0,test,COc1ccc(-c2cc(C(=O)N3CCOCC3)c3c(C)nn(C4CCS(=O)(=O)C4)c3n2)cc1 +547393,COc1ccc(-c2nc3c(c(C(=O)N4CCOCC4)c2)c(C)nn3C2CCS(=O)(=O)C2)cc1,471.16967,[M+H]+,20.0,test,COc1ccc(-c2cc(C(=O)N3CCOCC3)c3c(C)nn(C4CCS(=O)(=O)C4)c3n2)cc1 +547394,COc1ccc(-c2nc3c(c(C(=O)N4CCOCC4)c2)c(C)nn3C2CCS(=O)(=O)C2)cc1,471.16967,[M+H]+,60.0,test,COc1ccc(-c2cc(C(=O)N3CCOCC3)c3c(C)nn(C4CCS(=O)(=O)C4)c3n2)cc1 +547395,COc1ccc(-c2nc3c(c(C(=O)N4CCOCC4)c2)c(C)nn3C2CCS(=O)(=O)C2)cc1,471.16967,[M+H]+,20.0,test,COc1ccc(-c2cc(C(=O)N3CCOCC3)c3c(C)nn(C4CCS(=O)(=O)C4)c3n2)cc1 +547396,COc1ccc(-c2nc3c(c(C(=O)N4CCOCC4)c2)c(C)nn3C2CCS(=O)(=O)C2)cc1,471.16967,[M+H]+,45.0,test,COc1ccc(-c2cc(C(=O)N3CCOCC3)c3c(C)nn(C4CCS(=O)(=O)C4)c3n2)cc1 +547397,Cc1cc2c(cc1C(=O)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C,349.18092,[M-H]-,20.0,test,Cc1cc2c(cc1C(=O)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C +547398,Cc1cc2c(cc1C(=O)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C,349.18092,[M-H]-,20.0,test,Cc1cc2c(cc1C(=O)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C +547399,Cc1cc2c(cc1C(=O)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C,349.18092,[M-H]-,30.0,test,Cc1cc2c(cc1C(=O)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C +547400,Cc1cc2c(cc1C(=O)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C,349.18092,[M-H]-,20.0,test,Cc1cc2c(cc1C(=O)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C +547401,Cc1ccc(C2CC(C(F)(F)F)n3nc(C(=O)N(C)Cc4c(C)n(C)nc4C)cc3N2)cc1,461.22712,[M+H]+,20.0,test,Cc1ccc(C2CC(C(F)(F)F)n3nc(C(=O)N(C)Cc4c(C)nn(C)c4C)cc3N2)cc1 +547402,Cc1ccc(C2CC(C(F)(F)F)n3nc(C(=O)N(C)Cc4c(C)n(C)nc4C)cc3N2)cc1,461.22712,[M+H]+,20.0,test,Cc1ccc(C2CC(C(F)(F)F)n3nc(C(=O)N(C)Cc4c(C)nn(C)c4C)cc3N2)cc1 +547403,Cc1ccc(C2CC(C(F)(F)F)n3nc(C(=O)N(C)Cc4c(C)n(C)nc4C)cc3N2)cc1,461.22712,[M+H]+,60.0,test,Cc1ccc(C2CC(C(F)(F)F)n3nc(C(=O)N(C)Cc4c(C)nn(C)c4C)cc3N2)cc1 +547404,Cc1ccc(C2CC(C(F)(F)F)n3nc(C(=O)N(C)Cc4c(C)n(C)nc4C)cc3N2)cc1,461.22712,[M+H]+,15.0,test,Cc1ccc(C2CC(C(F)(F)F)n3nc(C(=O)N(C)Cc4c(C)nn(C)c4C)cc3N2)cc1 +547405,Cc1ccc(C2CC(C(F)(F)F)n3nc(C(=O)N(C)Cc4c(C)n(C)nc4C)cc3N2)cc1,461.22712,[M+H]+,20.0,test,Cc1ccc(C2CC(C(F)(F)F)n3nc(C(=O)N(C)Cc4c(C)nn(C)c4C)cc3N2)cc1 +547406,Cc1ccc(C2CC(C(F)(F)F)n3nc(C(=O)N(C)Cc4c(C)n(C)nc4C)cc3N2)cc1,461.22712,[M+H]+,60.0,test,Cc1ccc(C2CC(C(F)(F)F)n3nc(C(=O)N(C)Cc4c(C)nn(C)c4C)cc3N2)cc1 +547407,Cc1ccc(C2CC(C(F)(F)F)n3nc(C(=O)N(C)Cc4c(C)n(C)nc4C)cc3N2)cc1,461.22712,[M+H]+,15.0,test,Cc1ccc(C2CC(C(F)(F)F)n3nc(C(=O)N(C)Cc4c(C)nn(C)c4C)cc3N2)cc1 +547408,Cc1ccc(C2CC(C(F)(F)F)n3nc(C(=O)N(C)Cc4c(C)n(C)nc4C)cc3N2)cc1,461.22712,[M+H]+,20.0,test,Cc1ccc(C2CC(C(F)(F)F)n3nc(C(=O)N(C)Cc4c(C)nn(C)c4C)cc3N2)cc1 +547409,CN(Cc1ccc(C(C)(C)C)cc1)Cc1cccc2ccccc12,318.22163,[M+H]+,20.0,test,CN(Cc1ccc(C(C)(C)C)cc1)Cc1cccc2ccccc12 +547410,CN(Cc1ccc(C(C)(C)C)cc1)Cc1cccc2ccccc12,318.22163,[M+H]+,20.0,test,CN(Cc1ccc(C(C)(C)C)cc1)Cc1cccc2ccccc12 +547411,CN(Cc1ccc(C(C)(C)C)cc1)Cc1cccc2ccccc12,318.22163,[M+H]+,60.0,test,CN(Cc1ccc(C(C)(C)C)cc1)Cc1cccc2ccccc12 +547412,CN(Cc1ccc(C(C)(C)C)cc1)Cc1cccc2ccccc12,318.22163,[M+H]+,30.0,test,CN(Cc1ccc(C(C)(C)C)cc1)Cc1cccc2ccccc12 +547413,CN(Cc1ccc(C(C)(C)C)cc1)Cc1cccc2ccccc12,318.22163,[M+H]+,20.0,test,CN(Cc1ccc(C(C)(C)C)cc1)Cc1cccc2ccccc12 +547414,CN(Cc1ccc(C(C)(C)C)cc1)Cc1cccc2ccccc12,318.22163,[M+H]+,60.0,test,CN(Cc1ccc(C(C)(C)C)cc1)Cc1cccc2ccccc12 +547415,CN(Cc1ccc(C(C)(C)C)cc1)Cc1cccc2ccccc12,318.22163,[M+H]+,30.0,test,CN(Cc1ccc(C(C)(C)C)cc1)Cc1cccc2ccccc12 +547416,CN(Cc1ccc(C(C)(C)C)cc1)Cc1cccc2ccccc12,318.22163,[M+H]+,20.0,test,CN(Cc1ccc(C(C)(C)C)cc1)Cc1cccc2ccccc12 +547417,CN(Cc1ccc(C(C)(C)C)cc1)Cc1cccc2ccccc12,318.22163,[M+H]+,20.0,test,CN(Cc1ccc(C(C)(C)C)cc1)Cc1cccc2ccccc12 +547418,CN(Cc1ccc(C(C)(C)C)cc1)Cc1cccc2ccccc12,318.22163,[M+H]+,20.0,test,CN(Cc1ccc(C(C)(C)C)cc1)Cc1cccc2ccccc12 +547419,CN(Cc1ccc(C(C)(C)C)cc1)Cc1cccc2ccccc12,318.22163,[M+H]+,60.0,test,CN(Cc1ccc(C(C)(C)C)cc1)Cc1cccc2ccccc12 +547420,CN(Cc1ccc(C(C)(C)C)cc1)Cc1cccc2ccccc12,318.22163,[M+H]+,30.0,test,CN(Cc1ccc(C(C)(C)C)cc1)Cc1cccc2ccccc12 +547421,CN(Cc1ccc(C(C)(C)C)cc1)Cc1cccc2ccccc12,318.22163,[M+H]+,20.0,test,CN(Cc1ccc(C(C)(C)C)cc1)Cc1cccc2ccccc12 +547422,CN(Cc1ccc(C(C)(C)C)cc1)Cc1cccc2ccccc12,318.22163,[M+H]+,60.0,test,CN(Cc1ccc(C(C)(C)C)cc1)Cc1cccc2ccccc12 +547423,CN(Cc1ccc(C(C)(C)C)cc1)Cc1cccc2ccccc12,318.22163,[M+H]+,30.0,test,CN(Cc1ccc(C(C)(C)C)cc1)Cc1cccc2ccccc12 +547424,CN(Cc1ccc(C(C)(C)C)cc1)Cc1cccc2ccccc12,318.22163,[M+H]+,20.0,test,CN(Cc1ccc(C(C)(C)C)cc1)Cc1cccc2ccccc12 +547425,O=C(CCc1ccccc1)N(CCCN1CCOCC1)c1nc2ccccc2s1,410.18967,[M+H]+,20.0,test,O=C(CCc1ccccc1)N(CCCN1CCOCC1)c1nc2ccccc2s1 +547426,O=C(CCc1ccccc1)N(CCCN1CCOCC1)c1nc2ccccc2s1,410.18967,[M+H]+,20.0,test,O=C(CCc1ccccc1)N(CCCN1CCOCC1)c1nc2ccccc2s1 +547427,O=C(CCc1ccccc1)N(CCCN1CCOCC1)c1nc2ccccc2s1,410.18967,[M+H]+,60.0,test,O=C(CCc1ccccc1)N(CCCN1CCOCC1)c1nc2ccccc2s1 +547428,O=C(CCc1ccccc1)N(CCCN1CCOCC1)c1nc2ccccc2s1,410.18967,[M+H]+,30.0,test,O=C(CCc1ccccc1)N(CCCN1CCOCC1)c1nc2ccccc2s1 +547429,O=C(CCc1ccccc1)N(CCCN1CCOCC1)c1nc2ccccc2s1,410.18967,[M+H]+,20.0,test,O=C(CCc1ccccc1)N(CCCN1CCOCC1)c1nc2ccccc2s1 +547430,O=C(CCc1ccccc1)N(CCCN1CCOCC1)c1nc2ccccc2s1,410.18967,[M+H]+,60.0,test,O=C(CCc1ccccc1)N(CCCN1CCOCC1)c1nc2ccccc2s1 +547431,O=C(CCc1ccccc1)N(CCCN1CCOCC1)c1nc2ccccc2s1,410.18967,[M+H]+,30.0,test,O=C(CCc1ccccc1)N(CCCN1CCOCC1)c1nc2ccccc2s1 +547432,O=C(CCc1ccccc1)N(CCCN1CCOCC1)c1nc2ccccc2s1,410.18967,[M+H]+,20.0,test,O=C(CCc1ccccc1)N(CCCN1CCOCC1)c1nc2ccccc2s1 +547433,O=C(NC1CCN(C(=O)CCc2ccccc2)CC1)c1cc(=O)[nH]c(C2CC2)c1,392.19797,[M-H]-,20.0,test,O=C(NC1CCN(C(=O)CCc2ccccc2)CC1)c1cc(C2CC2)[nH]c(=O)c1 +547434,O=C(NC1CCN(C(=O)CCc2ccccc2)CC1)c1cc(=O)[nH]c(C2CC2)c1,392.19797,[M-H]-,20.0,test,O=C(NC1CCN(C(=O)CCc2ccccc2)CC1)c1cc(C2CC2)[nH]c(=O)c1 +547435,O=C(NC1CCN(C(=O)CCc2ccccc2)CC1)c1cc(=O)[nH]c(C2CC2)c1,392.19797,[M-H]-,60.0,test,O=C(NC1CCN(C(=O)CCc2ccccc2)CC1)c1cc(C2CC2)[nH]c(=O)c1 +547436,O=C(NC1CCN(C(=O)CCc2ccccc2)CC1)c1cc(=O)[nH]c(C2CC2)c1,392.19797,[M-H]-,20.0,test,O=C(NC1CCN(C(=O)CCc2ccccc2)CC1)c1cc(C2CC2)[nH]c(=O)c1 +547437,O=C(NC1CCN(C(=O)CCc2ccccc2)CC1)c1cc(=O)[nH]c(C2CC2)c1,392.19797,[M-H]-,45.0,test,O=C(NC1CCN(C(=O)CCc2ccccc2)CC1)c1cc(C2CC2)[nH]c(=O)c1 +547438,O=C(NC1CCN(C(=O)CCc2ccccc2)CC1)c1cc(=O)[nH]c(C2CC2)c1,392.19797,[M-H]-,60.0,test,O=C(NC1CCN(C(=O)CCc2ccccc2)CC1)c1cc(C2CC2)[nH]c(=O)c1 +547439,O=C(NC1CCN(C(=O)CCc2ccccc2)CC1)c1cc(=O)[nH]c(C2CC2)c1,392.19797,[M-H]-,20.0,test,O=C(NC1CCN(C(=O)CCc2ccccc2)CC1)c1cc(C2CC2)[nH]c(=O)c1 +547440,O=C(NC1CCN(C(=O)CCc2ccccc2)CC1)c1cc(=O)[nH]c(C2CC2)c1,392.19797,[M-H]-,45.0,test,O=C(NC1CCN(C(=O)CCc2ccccc2)CC1)c1cc(C2CC2)[nH]c(=O)c1 +547441,O=C(NC1CCN(C(=O)CCc2ccccc2)CC1)c1cc(=O)[nH]c(C2CC2)c1,438.20344,[M+FA]-,20.0,test,O=C(NC1CCN(C(=O)CCc2ccccc2)CC1)c1cc(C2CC2)[nH]c(=O)c1 +547442,O=C(NC1CCN(C(=O)CCc2ccccc2)CC1)c1cc(=O)[nH]c(C2CC2)c1,438.20344,[M+FA]-,20.0,test,O=C(NC1CCN(C(=O)CCc2ccccc2)CC1)c1cc(C2CC2)[nH]c(=O)c1 +547443,O=C(NC1CCN(C(=O)CCc2ccccc2)CC1)c1cc(=O)[nH]c(C2CC2)c1,438.20344,[M+FA]-,60.0,test,O=C(NC1CCN(C(=O)CCc2ccccc2)CC1)c1cc(C2CC2)[nH]c(=O)c1 +547444,O=C(NC1CCN(C(=O)CCc2ccccc2)CC1)c1cc(=O)[nH]c(C2CC2)c1,438.20344,[M+FA]-,15.0,test,O=C(NC1CCN(C(=O)CCc2ccccc2)CC1)c1cc(C2CC2)[nH]c(=O)c1 +547445,O=C(NC1CCN(C(=O)CCc2ccccc2)CC1)c1cc(=O)[nH]c(C2CC2)c1,438.20344,[M+FA]-,20.0,test,O=C(NC1CCN(C(=O)CCc2ccccc2)CC1)c1cc(C2CC2)[nH]c(=O)c1 +547446,O=C(NC1CCN(C(=O)CCc2ccccc2)CC1)c1cc(=O)[nH]c(C2CC2)c1,438.20344,[M+FA]-,60.0,test,O=C(NC1CCN(C(=O)CCc2ccccc2)CC1)c1cc(C2CC2)[nH]c(=O)c1 +547447,O=C(NC1CCN(C(=O)CCc2ccccc2)CC1)c1cc(=O)[nH]c(C2CC2)c1,438.20344,[M+FA]-,15.0,test,O=C(NC1CCN(C(=O)CCc2ccccc2)CC1)c1cc(C2CC2)[nH]c(=O)c1 +547448,O=C(NC1CCN(C(=O)CCc2ccccc2)CC1)c1cc(=O)[nH]c(C2CC2)c1,438.20344,[M+FA]-,20.0,test,O=C(NC1CCN(C(=O)CCc2ccccc2)CC1)c1cc(C2CC2)[nH]c(=O)c1 +547449,CC(C(=O)NCc1ccc(C(=O)N2CCOCC2)cc1)N1CCc2ccccc21,428.17464,[M+Cl]-,15.0,test,CC(C(=O)NCc1ccc(C(=O)N2CCOCC2)cc1)N1CCc2ccccc21 +547450,CC(C(=O)NCc1ccc(C(=O)N2CCOCC2)cc1)N1CCc2ccccc21,428.17464,[M+Cl]-,15.0,test,CC(C(=O)NCc1ccc(C(=O)N2CCOCC2)cc1)N1CCc2ccccc21 +547451,CC(C(=O)NCc1ccc(C(=O)N2CCOCC2)cc1)N1CCc2ccccc21,438.20344,[M+FA]-,20.0,test,CC(C(=O)NCc1ccc(C(=O)N2CCOCC2)cc1)N1CCc2ccccc21 +547452,CC(C(=O)NCc1ccc(C(=O)N2CCOCC2)cc1)N1CCc2ccccc21,438.20344,[M+FA]-,20.0,test,CC(C(=O)NCc1ccc(C(=O)N2CCOCC2)cc1)N1CCc2ccccc21 +547453,CC(C(=O)NCc1ccc(C(=O)N2CCOCC2)cc1)N1CCc2ccccc21,438.20344,[M+FA]-,60.0,test,CC(C(=O)NCc1ccc(C(=O)N2CCOCC2)cc1)N1CCc2ccccc21 +547454,CC(C(=O)NCc1ccc(C(=O)N2CCOCC2)cc1)N1CCc2ccccc21,438.20344,[M+FA]-,15.0,test,CC(C(=O)NCc1ccc(C(=O)N2CCOCC2)cc1)N1CCc2ccccc21 +547455,CC(C(=O)NCc1ccc(C(=O)N2CCOCC2)cc1)N1CCc2ccccc21,438.20344,[M+FA]-,20.0,test,CC(C(=O)NCc1ccc(C(=O)N2CCOCC2)cc1)N1CCc2ccccc21 +547456,CCc1ccccc1N1CC(C(=O)Nc2ccc(CC(=O)N(C)C)cc2)CC1=O,392.19797,[M-H]-,20.0,test,CCc1ccccc1N1CC(C(=O)Nc2ccc(CC(=O)N(C)C)cc2)CC1=O +547457,CCc1ccccc1N1CC(C(=O)Nc2ccc(CC(=O)N(C)C)cc2)CC1=O,392.19797,[M-H]-,20.0,test,CCc1ccccc1N1CC(C(=O)Nc2ccc(CC(=O)N(C)C)cc2)CC1=O +547458,CCc1ccccc1N1CC(C(=O)Nc2ccc(CC(=O)N(C)C)cc2)CC1=O,392.19797,[M-H]-,60.0,test,CCc1ccccc1N1CC(C(=O)Nc2ccc(CC(=O)N(C)C)cc2)CC1=O +547459,CCc1ccccc1N1CC(C(=O)Nc2ccc(CC(=O)N(C)C)cc2)CC1=O,392.19797,[M-H]-,30.0,test,CCc1ccccc1N1CC(C(=O)Nc2ccc(CC(=O)N(C)C)cc2)CC1=O +547460,CCc1ccccc1N1CC(C(=O)Nc2ccc(CC(=O)N(C)C)cc2)CC1=O,392.19797,[M-H]-,20.0,test,CCc1ccccc1N1CC(C(=O)Nc2ccc(CC(=O)N(C)C)cc2)CC1=O +547461,CCc1ccccc1N1CC(C(=O)Nc2ccc(CC(=O)N(C)C)cc2)CC1=O,392.19797,[M-H]-,60.0,test,CCc1ccccc1N1CC(C(=O)Nc2ccc(CC(=O)N(C)C)cc2)CC1=O +547462,CCc1ccccc1N1CC(C(=O)Nc2ccc(CC(=O)N(C)C)cc2)CC1=O,392.19797,[M-H]-,30.0,test,CCc1ccccc1N1CC(C(=O)Nc2ccc(CC(=O)N(C)C)cc2)CC1=O +547463,CCc1ccccc1N1CC(C(=O)Nc2ccc(CC(=O)N(C)C)cc2)CC1=O,392.19797,[M-H]-,20.0,test,CCc1ccccc1N1CC(C(=O)Nc2ccc(CC(=O)N(C)C)cc2)CC1=O +547464,CCc1ccccc1N1CC(C(=O)Nc2ccc(CC(=O)N(C)C)cc2)CC1=O,428.17464,[M+Cl]-,20.0,test,CCc1ccccc1N1CC(C(=O)Nc2ccc(CC(=O)N(C)C)cc2)CC1=O +547465,CCc1ccccc1N1CC(C(=O)Nc2ccc(CC(=O)N(C)C)cc2)CC1=O,428.17464,[M+Cl]-,20.0,test,CCc1ccccc1N1CC(C(=O)Nc2ccc(CC(=O)N(C)C)cc2)CC1=O +547466,CCc1ccccc1N1CC(C(=O)Nc2ccc(CC(=O)N(C)C)cc2)CC1=O,428.17464,[M+Cl]-,60.0,test,CCc1ccccc1N1CC(C(=O)Nc2ccc(CC(=O)N(C)C)cc2)CC1=O +547467,CCc1ccccc1N1CC(C(=O)Nc2ccc(CC(=O)N(C)C)cc2)CC1=O,428.17464,[M+Cl]-,15.0,test,CCc1ccccc1N1CC(C(=O)Nc2ccc(CC(=O)N(C)C)cc2)CC1=O +547468,CCc1ccccc1N1CC(C(=O)Nc2ccc(CC(=O)N(C)C)cc2)CC1=O,428.17464,[M+Cl]-,20.0,test,CCc1ccccc1N1CC(C(=O)Nc2ccc(CC(=O)N(C)C)cc2)CC1=O +547469,CCc1ccccc1N1CC(C(=O)Nc2ccc(CC(=O)N(C)C)cc2)CC1=O,438.20344,[M+FA]-,20.0,test,CCc1ccccc1N1CC(C(=O)Nc2ccc(CC(=O)N(C)C)cc2)CC1=O +547470,CCc1ccccc1N1CC(C(=O)Nc2ccc(CC(=O)N(C)C)cc2)CC1=O,438.20344,[M+FA]-,20.0,test,CCc1ccccc1N1CC(C(=O)Nc2ccc(CC(=O)N(C)C)cc2)CC1=O +547471,CCc1ccccc1N1CC(C(=O)Nc2ccc(CC(=O)N(C)C)cc2)CC1=O,438.20344,[M+FA]-,60.0,test,CCc1ccccc1N1CC(C(=O)Nc2ccc(CC(=O)N(C)C)cc2)CC1=O +547472,CCc1ccccc1N1CC(C(=O)Nc2ccc(CC(=O)N(C)C)cc2)CC1=O,438.20344,[M+FA]-,15.0,test,CCc1ccccc1N1CC(C(=O)Nc2ccc(CC(=O)N(C)C)cc2)CC1=O +547473,CCc1ccccc1N1CC(C(=O)Nc2ccc(CC(=O)N(C)C)cc2)CC1=O,438.20344,[M+FA]-,20.0,test,CCc1ccccc1N1CC(C(=O)Nc2ccc(CC(=O)N(C)C)cc2)CC1=O +547474,COc1ccccc1Oc1ccc(CN[C@@H]2CC(Cn3ccnc3)C[C@H]2O)cc1,438.20344,[M+FA]-,20.0,test,COc1ccccc1Oc1ccc(CN[C@@H]2CC(Cn3ccnc3)C[C@H]2O)cc1 +547475,COc1ccccc1Oc1ccc(CN[C@@H]2CC(Cn3ccnc3)C[C@H]2O)cc1,438.20344,[M+FA]-,15.0,test,COc1ccccc1Oc1ccc(CN[C@@H]2CC(Cn3ccnc3)C[C@H]2O)cc1 +547476,O=C(NC1CCN(C(=O)CCc2ccccc2)CC1)c1cc(=O)[nH]c(C2CC2)c1,394.21252,[M+H]+,20.0,test,O=C(NC1CCN(C(=O)CCc2ccccc2)CC1)c1cc(C2CC2)[nH]c(=O)c1 +547477,O=C(NC1CCN(C(=O)CCc2ccccc2)CC1)c1cc(=O)[nH]c(C2CC2)c1,394.21252,[M+H]+,20.0,test,O=C(NC1CCN(C(=O)CCc2ccccc2)CC1)c1cc(C2CC2)[nH]c(=O)c1 +547478,O=C(NC1CCN(C(=O)CCc2ccccc2)CC1)c1cc(=O)[nH]c(C2CC2)c1,394.21252,[M+H]+,60.0,test,O=C(NC1CCN(C(=O)CCc2ccccc2)CC1)c1cc(C2CC2)[nH]c(=O)c1 +547479,O=C(NC1CCN(C(=O)CCc2ccccc2)CC1)c1cc(=O)[nH]c(C2CC2)c1,394.21252,[M+H]+,30.0,test,O=C(NC1CCN(C(=O)CCc2ccccc2)CC1)c1cc(C2CC2)[nH]c(=O)c1 +547480,O=C(NC1CCN(C(=O)CCc2ccccc2)CC1)c1cc(=O)[nH]c(C2CC2)c1,394.21252,[M+H]+,20.0,test,O=C(NC1CCN(C(=O)CCc2ccccc2)CC1)c1cc(C2CC2)[nH]c(=O)c1 +547481,O=C(NC1CCN(C(=O)CCc2ccccc2)CC1)c1cc(=O)[nH]c(C2CC2)c1,394.21252,[M+H]+,60.0,test,O=C(NC1CCN(C(=O)CCc2ccccc2)CC1)c1cc(C2CC2)[nH]c(=O)c1 +547482,O=C(NC1CCN(C(=O)CCc2ccccc2)CC1)c1cc(=O)[nH]c(C2CC2)c1,394.21252,[M+H]+,30.0,test,O=C(NC1CCN(C(=O)CCc2ccccc2)CC1)c1cc(C2CC2)[nH]c(=O)c1 +547483,O=C(NC1CCN(C(=O)CCc2ccccc2)CC1)c1cc(=O)[nH]c(C2CC2)c1,394.21252,[M+H]+,20.0,test,O=C(NC1CCN(C(=O)CCc2ccccc2)CC1)c1cc(C2CC2)[nH]c(=O)c1 +547484,COc1ccccc1Oc1ccc(CN[C@@H]2CC(Cn3ccnc3)C[C@H]2O)cc1,394.21252,[M+H]+,20.0,test,COc1ccccc1Oc1ccc(CN[C@@H]2CC(Cn3ccnc3)C[C@H]2O)cc1 +547485,COc1ccccc1Oc1ccc(CN[C@@H]2CC(Cn3ccnc3)C[C@H]2O)cc1,394.21252,[M+H]+,20.0,test,COc1ccccc1Oc1ccc(CN[C@@H]2CC(Cn3ccnc3)C[C@H]2O)cc1 +547486,COc1ccccc1Oc1ccc(CN[C@@H]2CC(Cn3ccnc3)C[C@H]2O)cc1,394.21252,[M+H]+,60.0,test,COc1ccccc1Oc1ccc(CN[C@@H]2CC(Cn3ccnc3)C[C@H]2O)cc1 +547487,COc1ccccc1Oc1ccc(CN[C@@H]2CC(Cn3ccnc3)C[C@H]2O)cc1,394.21252,[M+H]+,20.0,test,COc1ccccc1Oc1ccc(CN[C@@H]2CC(Cn3ccnc3)C[C@H]2O)cc1 +547488,COc1ccccc1Oc1ccc(CN[C@@H]2CC(Cn3ccnc3)C[C@H]2O)cc1,394.21252,[M+H]+,45.0,test,COc1ccccc1Oc1ccc(CN[C@@H]2CC(Cn3ccnc3)C[C@H]2O)cc1 +547489,COc1ccccc1Oc1ccc(CN[C@@H]2CC(Cn3ccnc3)C[C@H]2O)cc1,394.21252,[M+H]+,60.0,test,COc1ccccc1Oc1ccc(CN[C@@H]2CC(Cn3ccnc3)C[C@H]2O)cc1 +547490,COc1ccccc1Oc1ccc(CN[C@@H]2CC(Cn3ccnc3)C[C@H]2O)cc1,394.21252,[M+H]+,20.0,test,COc1ccccc1Oc1ccc(CN[C@@H]2CC(Cn3ccnc3)C[C@H]2O)cc1 +547491,COc1ccccc1Oc1ccc(CN[C@@H]2CC(Cn3ccnc3)C[C@H]2O)cc1,394.21252,[M+H]+,45.0,test,COc1ccccc1Oc1ccc(CN[C@@H]2CC(Cn3ccnc3)C[C@H]2O)cc1 +547492,COc1ccccc1Oc1ccc(CN[C@@H]2CC(Cn3ccnc3)C[C@H]2O)cc1,416.19446,[M+Na]+,20.0,test,COc1ccccc1Oc1ccc(CN[C@@H]2CC(Cn3ccnc3)C[C@H]2O)cc1 +547493,CCc1ccccc1N1CC(C(=O)Nc2ccc(CC(=O)N(C)C)cc2)CC1=O,394.21252,[M+H]+,20.0,test,CCc1ccccc1N1CC(C(=O)Nc2ccc(CC(=O)N(C)C)cc2)CC1=O +547494,CCc1ccccc1N1CC(C(=O)Nc2ccc(CC(=O)N(C)C)cc2)CC1=O,394.21252,[M+H]+,20.0,test,CCc1ccccc1N1CC(C(=O)Nc2ccc(CC(=O)N(C)C)cc2)CC1=O +547495,CCc1ccccc1N1CC(C(=O)Nc2ccc(CC(=O)N(C)C)cc2)CC1=O,394.21252,[M+H]+,60.0,test,CCc1ccccc1N1CC(C(=O)Nc2ccc(CC(=O)N(C)C)cc2)CC1=O +547496,CCc1ccccc1N1CC(C(=O)Nc2ccc(CC(=O)N(C)C)cc2)CC1=O,394.21252,[M+H]+,30.0,test,CCc1ccccc1N1CC(C(=O)Nc2ccc(CC(=O)N(C)C)cc2)CC1=O +547497,CCc1ccccc1N1CC(C(=O)Nc2ccc(CC(=O)N(C)C)cc2)CC1=O,394.21252,[M+H]+,20.0,test,CCc1ccccc1N1CC(C(=O)Nc2ccc(CC(=O)N(C)C)cc2)CC1=O +547498,CCc1ccccc1N1CC(C(=O)Nc2ccc(CC(=O)N(C)C)cc2)CC1=O,394.21252,[M+H]+,60.0,test,CCc1ccccc1N1CC(C(=O)Nc2ccc(CC(=O)N(C)C)cc2)CC1=O +547499,CCc1ccccc1N1CC(C(=O)Nc2ccc(CC(=O)N(C)C)cc2)CC1=O,394.21252,[M+H]+,30.0,test,CCc1ccccc1N1CC(C(=O)Nc2ccc(CC(=O)N(C)C)cc2)CC1=O +547500,CCc1ccccc1N1CC(C(=O)Nc2ccc(CC(=O)N(C)C)cc2)CC1=O,394.21252,[M+H]+,20.0,test,CCc1ccccc1N1CC(C(=O)Nc2ccc(CC(=O)N(C)C)cc2)CC1=O +547501,CC(C(=O)NCc1ccc(C(=O)N2CCOCC2)cc1)N1CCc2ccccc21,393.20469,[M]+,20.0,test,CC(C(=O)NCc1ccc(C(=O)N2CCOCC2)cc1)N1CCc2ccccc21 +547502,CC(C(=O)NCc1ccc(C(=O)N2CCOCC2)cc1)N1CCc2ccccc21,393.20469,[M]+,20.0,test,CC(C(=O)NCc1ccc(C(=O)N2CCOCC2)cc1)N1CCc2ccccc21 +547503,CC(C(=O)NCc1ccc(C(=O)N2CCOCC2)cc1)N1CCc2ccccc21,393.20469,[M]+,60.0,test,CC(C(=O)NCc1ccc(C(=O)N2CCOCC2)cc1)N1CCc2ccccc21 +547504,CC(C(=O)NCc1ccc(C(=O)N2CCOCC2)cc1)N1CCc2ccccc21,393.20469,[M]+,30.0,test,CC(C(=O)NCc1ccc(C(=O)N2CCOCC2)cc1)N1CCc2ccccc21 +547505,CC(C(=O)NCc1ccc(C(=O)N2CCOCC2)cc1)N1CCc2ccccc21,393.20469,[M]+,20.0,test,CC(C(=O)NCc1ccc(C(=O)N2CCOCC2)cc1)N1CCc2ccccc21 +547506,CC(C(=O)NCc1ccc(C(=O)N2CCOCC2)cc1)N1CCc2ccccc21,394.21252,[M+H]+,20.0,test,CC(C(=O)NCc1ccc(C(=O)N2CCOCC2)cc1)N1CCc2ccccc21 +547507,CC(C(=O)NCc1ccc(C(=O)N2CCOCC2)cc1)N1CCc2ccccc21,394.21252,[M+H]+,20.0,test,CC(C(=O)NCc1ccc(C(=O)N2CCOCC2)cc1)N1CCc2ccccc21 +547508,CC(C(=O)NCc1ccc(C(=O)N2CCOCC2)cc1)N1CCc2ccccc21,394.21252,[M+H]+,60.0,test,CC(C(=O)NCc1ccc(C(=O)N2CCOCC2)cc1)N1CCc2ccccc21 +547509,CC(C(=O)NCc1ccc(C(=O)N2CCOCC2)cc1)N1CCc2ccccc21,394.21252,[M+H]+,30.0,test,CC(C(=O)NCc1ccc(C(=O)N2CCOCC2)cc1)N1CCc2ccccc21 +547510,CC(C(=O)NCc1ccc(C(=O)N2CCOCC2)cc1)N1CCc2ccccc21,394.21252,[M+H]+,20.0,test,CC(C(=O)NCc1ccc(C(=O)N2CCOCC2)cc1)N1CCc2ccccc21 +547511,CC(C(=O)NCc1ccc(C(=O)N2CCOCC2)cc1)N1CCc2ccccc21,394.21252,[M+H]+,60.0,test,CC(C(=O)NCc1ccc(C(=O)N2CCOCC2)cc1)N1CCc2ccccc21 +547512,CC(C(=O)NCc1ccc(C(=O)N2CCOCC2)cc1)N1CCc2ccccc21,394.21252,[M+H]+,30.0,test,CC(C(=O)NCc1ccc(C(=O)N2CCOCC2)cc1)N1CCc2ccccc21 +547513,CC(C(=O)NCc1ccc(C(=O)N2CCOCC2)cc1)N1CCc2ccccc21,394.21252,[M+H]+,20.0,test,CC(C(=O)NCc1ccc(C(=O)N2CCOCC2)cc1)N1CCc2ccccc21 +547514,O=C1NCCCN(CCC(=O)N2CCOc3ccccc32)C1Cc1ccccc1,394.21252,[M+H]+,20.0,test,O=C1NCCCN(CCC(=O)N2CCOc3ccccc32)C1Cc1ccccc1 +547515,O=C1NCCCN(CCC(=O)N2CCOc3ccccc32)C1Cc1ccccc1,394.21252,[M+H]+,20.0,test,O=C1NCCCN(CCC(=O)N2CCOc3ccccc32)C1Cc1ccccc1 +547516,O=C1NCCCN(CCC(=O)N2CCOc3ccccc32)C1Cc1ccccc1,394.21252,[M+H]+,30.0,test,O=C1NCCCN(CCC(=O)N2CCOc3ccccc32)C1Cc1ccccc1 +547517,O=C1NCCCN(CCC(=O)N2CCOc3ccccc32)C1Cc1ccccc1,394.21252,[M+H]+,60.0,test,O=C1NCCCN(CCC(=O)N2CCOc3ccccc32)C1Cc1ccccc1 +547518,O=C1NCCCN(CCC(=O)N2CCOc3ccccc32)C1Cc1ccccc1,394.21252,[M+H]+,15.0,test,O=C1NCCCN(CCC(=O)N2CCOc3ccccc32)C1Cc1ccccc1 +547519,O=C1NCCCN(CCC(=O)N2CCOc3ccccc32)C1Cc1ccccc1,394.21252,[M+H]+,20.0,test,O=C1NCCCN(CCC(=O)N2CCOc3ccccc32)C1Cc1ccccc1 +547520,O=C1NCCCN(CCC(=O)N2CCOc3ccccc32)C1Cc1ccccc1,394.21252,[M+H]+,60.0,test,O=C1NCCCN(CCC(=O)N2CCOc3ccccc32)C1Cc1ccccc1 +547521,O=C1NCCCN(CCC(=O)N2CCOc3ccccc32)C1Cc1ccccc1,394.21252,[M+H]+,20.0,test,O=C1NCCCN(CCC(=O)N2CCOc3ccccc32)C1Cc1ccccc1 +547522,COc1ccccc1N1CCN(CCCCN2C(=O)c3ccccc3C2=O)CC1,394.21252,[M+H]+,20.0,test,COc1ccccc1N1CCN(CCCCN2C(=O)c3ccccc3C2=O)CC1 +547523,COc1ccccc1N1CCN(CCCCN2C(=O)c3ccccc3C2=O)CC1,394.21252,[M+H]+,20.0,test,COc1ccccc1N1CCN(CCCCN2C(=O)c3ccccc3C2=O)CC1 +547524,COc1ccccc1N1CCN(CCCCN2C(=O)c3ccccc3C2=O)CC1,394.21252,[M+H]+,60.0,test,COc1ccccc1N1CCN(CCCCN2C(=O)c3ccccc3C2=O)CC1 +547525,COc1ccccc1N1CCN(CCCCN2C(=O)c3ccccc3C2=O)CC1,394.21252,[M+H]+,45.0,test,COc1ccccc1N1CCN(CCCCN2C(=O)c3ccccc3C2=O)CC1 +547526,COc1ccccc1N1CCN(CCCCN2C(=O)c3ccccc3C2=O)CC1,394.21252,[M+H]+,60.0,test,COc1ccccc1N1CCN(CCCCN2C(=O)c3ccccc3C2=O)CC1 +547527,COc1ccccc1N1CCN(CCCCN2C(=O)c3ccccc3C2=O)CC1,394.21252,[M+H]+,45.0,test,COc1ccccc1N1CCN(CCCCN2C(=O)c3ccccc3C2=O)CC1 +547528,O=C(C1CCc2ccccc2O1)N1CCC(COc2nnc(C3CC3)cc2)CC1,394.21252,[M+H]+,20.0,test,O=C(C1CCc2ccccc2O1)N1CCC(COc2ccc(C3CC3)nn2)CC1 +547529,O=C(C1CCc2ccccc2O1)N1CCC(COc2nnc(C3CC3)cc2)CC1,394.21252,[M+H]+,20.0,test,O=C(C1CCc2ccccc2O1)N1CCC(COc2ccc(C3CC3)nn2)CC1 +547530,O=C(C1CCc2ccccc2O1)N1CCC(COc2nnc(C3CC3)cc2)CC1,394.21252,[M+H]+,30.0,test,O=C(C1CCc2ccccc2O1)N1CCC(COc2ccc(C3CC3)nn2)CC1 +547531,O=C(C1CCc2ccccc2O1)N1CCC(COc2nnc(C3CC3)cc2)CC1,394.21252,[M+H]+,60.0,test,O=C(C1CCc2ccccc2O1)N1CCC(COc2ccc(C3CC3)nn2)CC1 +547532,O=C(C1CCc2ccccc2O1)N1CCC(COc2nnc(C3CC3)cc2)CC1,394.21252,[M+H]+,15.0,test,O=C(C1CCc2ccccc2O1)N1CCC(COc2ccc(C3CC3)nn2)CC1 +547533,O=C(C1CCc2ccccc2O1)N1CCC(COc2nnc(C3CC3)cc2)CC1,394.21252,[M+H]+,20.0,test,O=C(C1CCc2ccccc2O1)N1CCC(COc2ccc(C3CC3)nn2)CC1 +547534,O=C(C1CCc2ccccc2O1)N1CCC(COc2nnc(C3CC3)cc2)CC1,394.21252,[M+H]+,60.0,test,O=C(C1CCc2ccccc2O1)N1CCC(COc2ccc(C3CC3)nn2)CC1 +547535,O=C(C1CCc2ccccc2O1)N1CCC(COc2nnc(C3CC3)cc2)CC1,394.21252,[M+H]+,20.0,test,O=C(C1CCc2ccccc2O1)N1CCC(COc2ccc(C3CC3)nn2)CC1 +547536,COc1ccc(CCNC(=O)[C@H](NC(=O)c2cc3ccccc3[nH]2)C(C)C)cc1,392.19797,[M-H]-,20.0,test,COc1ccc(CCNC(=O)[C@H](NC(=O)c2cc3ccccc3[nH]2)C(C)C)cc1 +547537,COc1ccc(CCNC(=O)[C@H](NC(=O)c2cc3ccccc3[nH]2)C(C)C)cc1,392.19797,[M-H]-,20.0,test,COc1ccc(CCNC(=O)[C@H](NC(=O)c2cc3ccccc3[nH]2)C(C)C)cc1 +547538,COc1ccc(CCNC(=O)[C@H](NC(=O)c2cc3ccccc3[nH]2)C(C)C)cc1,392.19797,[M-H]-,60.0,test,COc1ccc(CCNC(=O)[C@H](NC(=O)c2cc3ccccc3[nH]2)C(C)C)cc1 +547539,COc1ccc(CCNC(=O)[C@H](NC(=O)c2cc3ccccc3[nH]2)C(C)C)cc1,392.19797,[M-H]-,20.0,test,COc1ccc(CCNC(=O)[C@H](NC(=O)c2cc3ccccc3[nH]2)C(C)C)cc1 +547540,COc1ccc(CCNC(=O)[C@H](NC(=O)c2cc3ccccc3[nH]2)C(C)C)cc1,392.19797,[M-H]-,45.0,test,COc1ccc(CCNC(=O)[C@H](NC(=O)c2cc3ccccc3[nH]2)C(C)C)cc1 +547541,COc1ccc(CCNC(=O)[C@H](NC(=O)c2cc3ccccc3[nH]2)C(C)C)cc1,428.17464,[M+Cl]-,15.0,test,COc1ccc(CCNC(=O)[C@H](NC(=O)c2cc3ccccc3[nH]2)C(C)C)cc1 +547542,COc1ccc(CCNC(=O)[C@H](NC(=O)c2cc3ccccc3[nH]2)C(C)C)cc1,394.21252,[M+H]+,20.0,test,COc1ccc(CCNC(=O)[C@H](NC(=O)c2cc3ccccc3[nH]2)C(C)C)cc1 +547543,COc1ccc(CCNC(=O)[C@H](NC(=O)c2cc3ccccc3[nH]2)C(C)C)cc1,394.21252,[M+H]+,20.0,test,COc1ccc(CCNC(=O)[C@H](NC(=O)c2cc3ccccc3[nH]2)C(C)C)cc1 +547544,COc1ccc(CCNC(=O)[C@H](NC(=O)c2cc3ccccc3[nH]2)C(C)C)cc1,394.21252,[M+H]+,60.0,test,COc1ccc(CCNC(=O)[C@H](NC(=O)c2cc3ccccc3[nH]2)C(C)C)cc1 +547545,COc1ccc(CCNC(=O)[C@H](NC(=O)c2cc3ccccc3[nH]2)C(C)C)cc1,394.21252,[M+H]+,30.0,test,COc1ccc(CCNC(=O)[C@H](NC(=O)c2cc3ccccc3[nH]2)C(C)C)cc1 +547546,COc1ccc(CCNC(=O)[C@H](NC(=O)c2cc3ccccc3[nH]2)C(C)C)cc1,394.21252,[M+H]+,20.0,test,COc1ccc(CCNC(=O)[C@H](NC(=O)c2cc3ccccc3[nH]2)C(C)C)cc1 +547547,CCC(=O)N1CCc2c(C(=O)N3CCN(c4ccccc4OC)CC3)cccc21,394.21252,[M+H]+,20.0,test,CCC(=O)N1CCc2c(C(=O)N3CCN(c4ccccc4OC)CC3)cccc21 +547548,CCC(=O)N1CCc2c(C(=O)N3CCN(c4ccccc4OC)CC3)cccc21,394.21252,[M+H]+,20.0,test,CCC(=O)N1CCc2c(C(=O)N3CCN(c4ccccc4OC)CC3)cccc21 +547549,CCC(=O)N1CCc2c(C(=O)N3CCN(c4ccccc4OC)CC3)cccc21,394.21252,[M+H]+,60.0,test,CCC(=O)N1CCc2c(C(=O)N3CCN(c4ccccc4OC)CC3)cccc21 +547550,CCC(=O)N1CCc2c(C(=O)N3CCN(c4ccccc4OC)CC3)cccc21,394.21252,[M+H]+,30.0,test,CCC(=O)N1CCc2c(C(=O)N3CCN(c4ccccc4OC)CC3)cccc21 +547551,CCC(=O)N1CCc2c(C(=O)N3CCN(c4ccccc4OC)CC3)cccc21,394.21252,[M+H]+,20.0,test,CCC(=O)N1CCc2c(C(=O)N3CCN(c4ccccc4OC)CC3)cccc21 +547552,CC(=O)c1ccc(N2CCN(C(=O)c3ccnc(OC4CCCC4)c3)CC2)cc1,394.21252,[M+H]+,20.0,test,CC(=O)c1ccc(N2CCN(C(=O)c3ccnc(OC4CCCC4)c3)CC2)cc1 +547553,CC(=O)c1ccc(N2CCN(C(=O)c3ccnc(OC4CCCC4)c3)CC2)cc1,394.21252,[M+H]+,20.0,test,CC(=O)c1ccc(N2CCN(C(=O)c3ccnc(OC4CCCC4)c3)CC2)cc1 +547554,CC(=O)c1ccc(N2CCN(C(=O)c3ccnc(OC4CCCC4)c3)CC2)cc1,394.21252,[M+H]+,60.0,test,CC(=O)c1ccc(N2CCN(C(=O)c3ccnc(OC4CCCC4)c3)CC2)cc1 +547555,CC(=O)c1ccc(N2CCN(C(=O)c3ccnc(OC4CCCC4)c3)CC2)cc1,394.21252,[M+H]+,15.0,test,CC(=O)c1ccc(N2CCN(C(=O)c3ccnc(OC4CCCC4)c3)CC2)cc1 +547556,CC(=O)c1ccc(N2CCN(C(=O)c3ccnc(OC4CCCC4)c3)CC2)cc1,394.21252,[M+H]+,20.0,test,CC(=O)c1ccc(N2CCN(C(=O)c3ccnc(OC4CCCC4)c3)CC2)cc1 +547557,CC1(C)Cc2cccc(OCC(=O)N3CCC4CN(c5ccccn5)CC43)c2O1,394.21252,[M+H]+,20.0,test,CC1(C)Cc2cccc(OCC(=O)N3CCC4CN(c5ccccn5)CC43)c2O1 +547558,CC1(C)Cc2cccc(OCC(=O)N3CCC4CN(c5ccccn5)CC43)c2O1,394.21252,[M+H]+,20.0,test,CC1(C)Cc2cccc(OCC(=O)N3CCC4CN(c5ccccn5)CC43)c2O1 +547559,CC1(C)Cc2cccc(OCC(=O)N3CCC4CN(c5ccccn5)CC43)c2O1,394.21252,[M+H]+,45.0,test,CC1(C)Cc2cccc(OCC(=O)N3CCC4CN(c5ccccn5)CC43)c2O1 +547560,CC1(C)Cc2cccc(OCC(=O)N3CCC4CN(c5ccccn5)CC43)c2O1,394.21252,[M+H]+,60.0,test,CC1(C)Cc2cccc(OCC(=O)N3CCC4CN(c5ccccn5)CC43)c2O1 +547561,CC1(C)Cc2cccc(OCC(=O)N3CCC4CN(c5ccccn5)CC43)c2O1,394.21252,[M+H]+,20.0,test,CC1(C)Cc2cccc(OCC(=O)N3CCC4CN(c5ccccn5)CC43)c2O1 +547562,CC1(C)Cc2cccc(OCC(=O)N3CCC4CN(c5ccccn5)CC43)c2O1,394.21252,[M+H]+,45.0,test,CC1(C)Cc2cccc(OCC(=O)N3CCC4CN(c5ccccn5)CC43)c2O1 +547563,CC1(C)Cc2cccc(OCC(=O)N3CCC4CN(c5ccccn5)CC43)c2O1,394.21252,[M+H]+,60.0,test,CC1(C)Cc2cccc(OCC(=O)N3CCC4CN(c5ccccn5)CC43)c2O1 +547564,CC1(C)Cc2cccc(OCC(=O)N3CCC4CN(c5ccccn5)CC43)c2O1,394.21252,[M+H]+,20.0,test,CC1(C)Cc2cccc(OCC(=O)N3CCC4CN(c5ccccn5)CC43)c2O1 +547565,CC(=O)N1CCCc2c1cc(S(=O)(=O)N(Cc1ccc(C#N)cc1)CC(C)C)cc2,470.17552,[M+FA]-,15.0,test,CC(=O)N1CCCc2ccc(S(=O)(=O)N(Cc3ccc(C#N)cc3)CC(C)C)cc21 +547566,CC(=O)N1CCCc2c1cc(S(=O)(=O)N(Cc1ccc(C#N)cc1)CC(C)C)cc2,470.17552,[M+FA]-,15.0,test,CC(=O)N1CCCc2ccc(S(=O)(=O)N(Cc3ccc(C#N)cc3)CC(C)C)cc21 +547567,CC(=O)N1CCCc2c1cc(S(=O)(=O)N(Cc1ccc(C#N)cc1)CC(C)C)cc2,470.17552,[M+FA]-,20.0,test,CC(=O)N1CCCc2ccc(S(=O)(=O)N(Cc3ccc(C#N)cc3)CC(C)C)cc21 +547568,CC(=O)N1CCCc2c1cc(S(=O)(=O)N(Cc1ccc(C#N)cc1)CC(C)C)cc2,470.17552,[M+FA]-,60.0,test,CC(=O)N1CCCc2ccc(S(=O)(=O)N(Cc3ccc(C#N)cc3)CC(C)C)cc21 +547569,CC(=O)N1CCCc2c1cc(S(=O)(=O)N(Cc1ccc(C#N)cc1)CC(C)C)cc2,470.17552,[M+FA]-,15.0,test,CC(=O)N1CCCc2ccc(S(=O)(=O)N(Cc3ccc(C#N)cc3)CC(C)C)cc21 +547570,CC(=O)N1CCCc2c1cc(S(=O)(=O)N(Cc1ccc(C#N)cc1)CC(C)C)cc2,426.18459,[M+H]+,30.0,test,CC(=O)N1CCCc2ccc(S(=O)(=O)N(Cc3ccc(C#N)cc3)CC(C)C)cc21 +547571,CC(=O)N1CCCc2c1cc(S(=O)(=O)N(Cc1ccc(C#N)cc1)CC(C)C)cc2,426.18459,[M+H]+,30.0,test,CC(=O)N1CCCc2ccc(S(=O)(=O)N(Cc3ccc(C#N)cc3)CC(C)C)cc21 +547572,CC(=O)N1CCCc2c1cc(S(=O)(=O)N(Cc1ccc(C#N)cc1)CC(C)C)cc2,426.18459,[M+H]+,20.0,test,CC(=O)N1CCCc2ccc(S(=O)(=O)N(Cc3ccc(C#N)cc3)CC(C)C)cc21 +547573,CC(=O)N1CCCc2c1cc(S(=O)(=O)N(Cc1ccc(C#N)cc1)CC(C)C)cc2,426.18459,[M+H]+,60.0,test,CC(=O)N1CCCc2ccc(S(=O)(=O)N(Cc3ccc(C#N)cc3)CC(C)C)cc21 +547574,CC(=O)N1CCCc2c1cc(S(=O)(=O)N(Cc1ccc(C#N)cc1)CC(C)C)cc2,426.18459,[M+H]+,30.0,test,CC(=O)N1CCCc2ccc(S(=O)(=O)N(Cc3ccc(C#N)cc3)CC(C)C)cc21 +547575,CC(C)(C)c1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)N2CCOCC2)cc1,424.17004,[M-H]-,20.0,test,CC(C)(C)c1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)N2CCOCC2)cc1 +547576,CC(C)(C)c1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)N2CCOCC2)cc1,424.17004,[M-H]-,20.0,test,CC(C)(C)c1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)N2CCOCC2)cc1 +547577,CC(C)(C)c1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)N2CCOCC2)cc1,424.17004,[M-H]-,60.0,test,CC(C)(C)c1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)N2CCOCC2)cc1 +547578,CC(C)(C)c1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)N2CCOCC2)cc1,424.17004,[M-H]-,30.0,test,CC(C)(C)c1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)N2CCOCC2)cc1 +547579,CC(C)(C)c1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)N2CCOCC2)cc1,424.17004,[M-H]-,20.0,test,CC(C)(C)c1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)N2CCOCC2)cc1 +547580,CC(C)(C)c1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)N2CCOCC2)cc1,426.18459,[M+H]+,15.0,test,CC(C)(C)c1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)N2CCOCC2)cc1 +547581,CC(C)(C)c1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)N2CCOCC2)cc1,426.18459,[M+H]+,15.0,test,CC(C)(C)c1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)N2CCOCC2)cc1 +547582,CC(C)(C)c1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)N2CCOCC2)cc1,426.18459,[M+H]+,60.0,test,CC(C)(C)c1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)N2CCOCC2)cc1 +547583,CC(C)(C)c1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)N2CCOCC2)cc1,426.18459,[M+H]+,20.0,test,CC(C)(C)c1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)N2CCOCC2)cc1 +547584,CC(C)(C)c1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)N2CCOCC2)cc1,426.18459,[M+H]+,15.0,test,CC(C)(C)c1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)N2CCOCC2)cc1 +547585,CCCc1ccc(S(=O)(=O)N2CCC(n3cnc4c(C)cccc4c3=O)CC2)cc1,426.18459,[M+H]+,20.0,test,CCCc1ccc(S(=O)(=O)N2CCC(n3cnc4c(C)cccc4c3=O)CC2)cc1 +547586,CCCc1ccc(S(=O)(=O)N2CCC(n3cnc4c(C)cccc4c3=O)CC2)cc1,426.18459,[M+H]+,20.0,test,CCCc1ccc(S(=O)(=O)N2CCC(n3cnc4c(C)cccc4c3=O)CC2)cc1 +547587,CCCc1ccc(S(=O)(=O)N2CCC(n3cnc4c(C)cccc4c3=O)CC2)cc1,426.18459,[M+H]+,60.0,test,CCCc1ccc(S(=O)(=O)N2CCC(n3cnc4c(C)cccc4c3=O)CC2)cc1 +547588,CCCc1ccc(S(=O)(=O)N2CCC(n3cnc4c(C)cccc4c3=O)CC2)cc1,426.18459,[M+H]+,30.0,test,CCCc1ccc(S(=O)(=O)N2CCC(n3cnc4c(C)cccc4c3=O)CC2)cc1 +547589,CCCc1ccc(S(=O)(=O)N2CCC(n3cnc4c(C)cccc4c3=O)CC2)cc1,426.18459,[M+H]+,20.0,test,CCCc1ccc(S(=O)(=O)N2CCC(n3cnc4c(C)cccc4c3=O)CC2)cc1 +547590,CN(C)c1cccc2c(S(=O)(=O)Nc3ccc(NC(=O)C(C)(C)CO)cc3)cccc12,440.16495,[M-H]-,20.0,test,CN(C)c1cccc2c(S(=O)(=O)Nc3ccc(NC(=O)C(C)(C)CO)cc3)cccc12 +547591,CN(C)c1cccc2c(S(=O)(=O)Nc3ccc(NC(=O)C(C)(C)CO)cc3)cccc12,440.16495,[M-H]-,20.0,test,CN(C)c1cccc2c(S(=O)(=O)Nc3ccc(NC(=O)C(C)(C)CO)cc3)cccc12 +547592,CN(C)c1cccc2c(S(=O)(=O)Nc3ccc(NC(=O)C(C)(C)CO)cc3)cccc12,440.16495,[M-H]-,60.0,test,CN(C)c1cccc2c(S(=O)(=O)Nc3ccc(NC(=O)C(C)(C)CO)cc3)cccc12 +547593,CN(C)c1cccc2c(S(=O)(=O)Nc3ccc(NC(=O)C(C)(C)CO)cc3)cccc12,440.16495,[M-H]-,20.0,test,CN(C)c1cccc2c(S(=O)(=O)Nc3ccc(NC(=O)C(C)(C)CO)cc3)cccc12 +547594,CN(C)c1cccc2c(S(=O)(=O)Nc3ccc(NC(=O)C(C)(C)CO)cc3)cccc12,440.16495,[M-H]-,45.0,test,CN(C)c1cccc2c(S(=O)(=O)Nc3ccc(NC(=O)C(C)(C)CO)cc3)cccc12 +547595,CN(C)c1cccc2c(S(=O)(=O)Nc3ccc(NC(=O)C(C)(C)CO)cc3)cccc12,442.1795,[M+H]+,20.0,test,CN(C)c1cccc2c(S(=O)(=O)Nc3ccc(NC(=O)C(C)(C)CO)cc3)cccc12 +547596,CN(C)c1cccc2c(S(=O)(=O)Nc3ccc(NC(=O)C(C)(C)CO)cc3)cccc12,442.1795,[M+H]+,20.0,test,CN(C)c1cccc2c(S(=O)(=O)Nc3ccc(NC(=O)C(C)(C)CO)cc3)cccc12 +547597,CN(C)c1cccc2c(S(=O)(=O)Nc3ccc(NC(=O)C(C)(C)CO)cc3)cccc12,442.1795,[M+H]+,60.0,test,CN(C)c1cccc2c(S(=O)(=O)Nc3ccc(NC(=O)C(C)(C)CO)cc3)cccc12 +547598,CN(C)c1cccc2c(S(=O)(=O)Nc3ccc(NC(=O)C(C)(C)CO)cc3)cccc12,442.1795,[M+H]+,30.0,test,CN(C)c1cccc2c(S(=O)(=O)Nc3ccc(NC(=O)C(C)(C)CO)cc3)cccc12 +547599,CN(C)c1cccc2c(S(=O)(=O)Nc3ccc(NC(=O)C(C)(C)CO)cc3)cccc12,442.1795,[M+H]+,20.0,test,CN(C)c1cccc2c(S(=O)(=O)Nc3ccc(NC(=O)C(C)(C)CO)cc3)cccc12 +547600,CN(C)c1cccc2c(S(=O)(=O)Nc3ccc(NC(=O)C(C)(C)CO)cc3)cccc12,442.1795,[M+H]+,60.0,test,CN(C)c1cccc2c(S(=O)(=O)Nc3ccc(NC(=O)C(C)(C)CO)cc3)cccc12 +547601,CN(C)c1cccc2c(S(=O)(=O)Nc3ccc(NC(=O)C(C)(C)CO)cc3)cccc12,442.1795,[M+H]+,30.0,test,CN(C)c1cccc2c(S(=O)(=O)Nc3ccc(NC(=O)C(C)(C)CO)cc3)cccc12 +547602,CN(C)c1cccc2c(S(=O)(=O)Nc3ccc(NC(=O)C(C)(C)CO)cc3)cccc12,442.1795,[M+H]+,20.0,test,CN(C)c1cccc2c(S(=O)(=O)Nc3ccc(NC(=O)C(C)(C)CO)cc3)cccc12 +547603,CC1CC(C)CN(C(=O)C2CCCc3c2nc(NC(=O)c2cc4c(cc2)OCO4)s3)C1,440.16495,[M-H]-,20.0,test,CC1CC(C)CN(C(=O)C2CCCc3sc(NC(=O)c4ccc5c(c4)OCO5)nc32)C1 +547604,CC1CC(C)CN(C(=O)C2CCCc3c2nc(NC(=O)c2cc4c(cc2)OCO4)s3)C1,440.16495,[M-H]-,20.0,test,CC1CC(C)CN(C(=O)C2CCCc3sc(NC(=O)c4ccc5c(c4)OCO5)nc32)C1 +547605,CC1CC(C)CN(C(=O)C2CCCc3c2nc(NC(=O)c2cc4c(cc2)OCO4)s3)C1,440.16495,[M-H]-,60.0,test,CC1CC(C)CN(C(=O)C2CCCc3sc(NC(=O)c4ccc5c(c4)OCO5)nc32)C1 +547606,CC1CC(C)CN(C(=O)C2CCCc3c2nc(NC(=O)c2cc4c(cc2)OCO4)s3)C1,440.16495,[M-H]-,20.0,test,CC1CC(C)CN(C(=O)C2CCCc3sc(NC(=O)c4ccc5c(c4)OCO5)nc32)C1 +547607,CC1CC(C)CN(C(=O)C2CCCc3c2nc(NC(=O)c2cc4c(cc2)OCO4)s3)C1,440.16495,[M-H]-,60.0,test,CC1CC(C)CN(C(=O)C2CCCc3sc(NC(=O)c4ccc5c(c4)OCO5)nc32)C1 +547608,CC1CC(C)CN(C(=O)C2CCCc3c2nc(NC(=O)c2cc4c(cc2)OCO4)s3)C1,440.16495,[M-H]-,20.0,test,CC1CC(C)CN(C(=O)C2CCCc3sc(NC(=O)c4ccc5c(c4)OCO5)nc32)C1 +547609,CC1CC(C)CN(C(=O)C2CCCc3c2nc(NC(=O)c2cc4c(cc2)OCO4)s3)C1,442.1795,[M+H]+,20.0,test,CC1CC(C)CN(C(=O)C2CCCc3sc(NC(=O)c4ccc5c(c4)OCO5)nc32)C1 +547610,CC1CC(C)CN(C(=O)C2CCCc3c2nc(NC(=O)c2cc4c(cc2)OCO4)s3)C1,442.1795,[M+H]+,20.0,test,CC1CC(C)CN(C(=O)C2CCCc3sc(NC(=O)c4ccc5c(c4)OCO5)nc32)C1 +547611,CC1CC(C)CN(C(=O)C2CCCc3c2nc(NC(=O)c2cc4c(cc2)OCO4)s3)C1,442.1795,[M+H]+,60.0,test,CC1CC(C)CN(C(=O)C2CCCc3sc(NC(=O)c4ccc5c(c4)OCO5)nc32)C1 +547612,CC1CC(C)CN(C(=O)C2CCCc3c2nc(NC(=O)c2cc4c(cc2)OCO4)s3)C1,442.1795,[M+H]+,20.0,test,CC1CC(C)CN(C(=O)C2CCCc3sc(NC(=O)c4ccc5c(c4)OCO5)nc32)C1 +547613,CC1CC(C)CN(C(=O)C2CCCc3c2nc(NC(=O)c2cc4c(cc2)OCO4)s3)C1,442.1795,[M+H]+,45.0,test,CC1CC(C)CN(C(=O)C2CCCc3sc(NC(=O)c4ccc5c(c4)OCO5)nc32)C1 +547614,CC1CC(C)CN(C(=O)C2CCCc3c2nc(NC(=O)c2cc4c(cc2)OCO4)s3)C1,442.1795,[M+H]+,60.0,test,CC1CC(C)CN(C(=O)C2CCCc3sc(NC(=O)c4ccc5c(c4)OCO5)nc32)C1 +547615,CC1CC(C)CN(C(=O)C2CCCc3c2nc(NC(=O)c2cc4c(cc2)OCO4)s3)C1,442.1795,[M+H]+,20.0,test,CC1CC(C)CN(C(=O)C2CCCc3sc(NC(=O)c4ccc5c(c4)OCO5)nc32)C1 +547616,CC1CC(C)CN(C(=O)C2CCCc3c2nc(NC(=O)c2cc4c(cc2)OCO4)s3)C1,442.1795,[M+H]+,45.0,test,CC1CC(C)CN(C(=O)C2CCCc3sc(NC(=O)c4ccc5c(c4)OCO5)nc32)C1 +547617,CCc1noc(NC(C)=O)c1-c1ccc(C)c(S(=O)(=O)Nc2c(C)cc(C)cc2C)c1,440.16495,[M-H]-,20.0,test,CCc1noc(NC(C)=O)c1-c1ccc(C)c(S(=O)(=O)Nc2c(C)cc(C)cc2C)c1 +547618,CCc1noc(NC(C)=O)c1-c1ccc(C)c(S(=O)(=O)Nc2c(C)cc(C)cc2C)c1,440.16495,[M-H]-,20.0,test,CCc1noc(NC(C)=O)c1-c1ccc(C)c(S(=O)(=O)Nc2c(C)cc(C)cc2C)c1 +547619,CCc1noc(NC(C)=O)c1-c1ccc(C)c(S(=O)(=O)Nc2c(C)cc(C)cc2C)c1,440.16495,[M-H]-,60.0,test,CCc1noc(NC(C)=O)c1-c1ccc(C)c(S(=O)(=O)Nc2c(C)cc(C)cc2C)c1 +547620,CCc1noc(NC(C)=O)c1-c1ccc(C)c(S(=O)(=O)Nc2c(C)cc(C)cc2C)c1,440.16495,[M-H]-,30.0,test,CCc1noc(NC(C)=O)c1-c1ccc(C)c(S(=O)(=O)Nc2c(C)cc(C)cc2C)c1 +547621,CCc1noc(NC(C)=O)c1-c1ccc(C)c(S(=O)(=O)Nc2c(C)cc(C)cc2C)c1,440.16495,[M-H]-,20.0,test,CCc1noc(NC(C)=O)c1-c1ccc(C)c(S(=O)(=O)Nc2c(C)cc(C)cc2C)c1 +547622,CCc1noc(NC(C)=O)c1-c1ccc(C)c(S(=O)(=O)Nc2c(C)cc(C)cc2C)c1,440.16495,[M-H]-,60.0,test,CCc1noc(NC(C)=O)c1-c1ccc(C)c(S(=O)(=O)Nc2c(C)cc(C)cc2C)c1 +547623,CCc1noc(NC(C)=O)c1-c1ccc(C)c(S(=O)(=O)Nc2c(C)cc(C)cc2C)c1,440.16495,[M-H]-,30.0,test,CCc1noc(NC(C)=O)c1-c1ccc(C)c(S(=O)(=O)Nc2c(C)cc(C)cc2C)c1 +547624,CCc1noc(NC(C)=O)c1-c1ccc(C)c(S(=O)(=O)Nc2c(C)cc(C)cc2C)c1,440.16495,[M-H]-,20.0,test,CCc1noc(NC(C)=O)c1-c1ccc(C)c(S(=O)(=O)Nc2c(C)cc(C)cc2C)c1 +547625,CCc1noc(NC(C)=O)c1-c1ccc(C)c(S(=O)(=O)Nc2c(C)cc(C)cc2C)c1,476.14163,[M+Cl]-,20.0,test,CCc1noc(NC(C)=O)c1-c1ccc(C)c(S(=O)(=O)Nc2c(C)cc(C)cc2C)c1 +547626,CCc1noc(NC(C)=O)c1-c1ccc(C)c(S(=O)(=O)Nc2c(C)cc(C)cc2C)c1,476.14163,[M+Cl]-,20.0,test,CCc1noc(NC(C)=O)c1-c1ccc(C)c(S(=O)(=O)Nc2c(C)cc(C)cc2C)c1 +547627,CCc1noc(NC(C)=O)c1-c1ccc(C)c(S(=O)(=O)Nc2c(C)cc(C)cc2C)c1,476.14163,[M+Cl]-,60.0,test,CCc1noc(NC(C)=O)c1-c1ccc(C)c(S(=O)(=O)Nc2c(C)cc(C)cc2C)c1 +547628,CCc1noc(NC(C)=O)c1-c1ccc(C)c(S(=O)(=O)Nc2c(C)cc(C)cc2C)c1,476.14163,[M+Cl]-,15.0,test,CCc1noc(NC(C)=O)c1-c1ccc(C)c(S(=O)(=O)Nc2c(C)cc(C)cc2C)c1 +547629,CCc1noc(NC(C)=O)c1-c1ccc(C)c(S(=O)(=O)Nc2c(C)cc(C)cc2C)c1,476.14163,[M+Cl]-,20.0,test,CCc1noc(NC(C)=O)c1-c1ccc(C)c(S(=O)(=O)Nc2c(C)cc(C)cc2C)c1 +547630,CCNC(=O)C1Cc2ccccc2N1C(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1,440.16495,[M-H]-,20.0,test,CCNC(=O)C1Cc2ccccc2N1C(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1 +547631,CCNC(=O)C1Cc2ccccc2N1C(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1,440.16495,[M-H]-,20.0,test,CCNC(=O)C1Cc2ccccc2N1C(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1 +547632,CCNC(=O)C1Cc2ccccc2N1C(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1,440.16495,[M-H]-,45.0,test,CCNC(=O)C1Cc2ccccc2N1C(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1 +547633,CCNC(=O)C1Cc2ccccc2N1C(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1,440.16495,[M-H]-,60.0,test,CCNC(=O)C1Cc2ccccc2N1C(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1 +547634,CCNC(=O)C1Cc2ccccc2N1C(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1,440.16495,[M-H]-,20.0,test,CCNC(=O)C1Cc2ccccc2N1C(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1 +547635,CCNC(=O)C1Cc2ccccc2N1C(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1,476.14163,[M+Cl]-,20.0,test,CCNC(=O)C1Cc2ccccc2N1C(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1 +547636,CCNC(=O)C1Cc2ccccc2N1C(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1,476.14163,[M+Cl]-,15.0,test,CCNC(=O)C1Cc2ccccc2N1C(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1 +547637,CCNC(=O)C1Cc2ccccc2N1C(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1,476.14163,[M+Cl]-,20.0,test,CCNC(=O)C1Cc2ccccc2N1C(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1 +547638,CCNC(=O)C1Cc2ccccc2N1C(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1,476.14163,[M+Cl]-,15.0,test,CCNC(=O)C1Cc2ccccc2N1C(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1 +547639,CCNC(=O)C1Cc2ccccc2N1C(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1,476.14163,[M+Cl]-,20.0,test,CCNC(=O)C1Cc2ccccc2N1C(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1 +547640,CCNC(=O)C1Cc2ccccc2N1C(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1,486.17043,[M+FA]-,20.0,test,CCNC(=O)C1Cc2ccccc2N1C(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1 +547641,CCNC(=O)C1Cc2ccccc2N1C(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1,486.17043,[M+FA]-,20.0,test,CCNC(=O)C1Cc2ccccc2N1C(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1 +547642,CCNC(=O)C1Cc2ccccc2N1C(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1,486.17043,[M+FA]-,60.0,test,CCNC(=O)C1Cc2ccccc2N1C(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1 +547643,CCNC(=O)C1Cc2ccccc2N1C(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1,486.17043,[M+FA]-,15.0,test,CCNC(=O)C1Cc2ccccc2N1C(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1 +547644,CCNC(=O)C1Cc2ccccc2N1C(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1,486.17043,[M+FA]-,20.0,test,CCNC(=O)C1Cc2ccccc2N1C(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1 +547645,CCNC(=O)C1Cc2ccccc2N1C(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1,486.17043,[M+FA]-,60.0,test,CCNC(=O)C1Cc2ccccc2N1C(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1 +547646,CCNC(=O)C1Cc2ccccc2N1C(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1,486.17043,[M+FA]-,15.0,test,CCNC(=O)C1Cc2ccccc2N1C(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1 +547647,CCNC(=O)C1Cc2ccccc2N1C(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1,486.17043,[M+FA]-,20.0,test,CCNC(=O)C1Cc2ccccc2N1C(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1 +547648,CCNC(=O)C1Cc2ccccc2N1C(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1,442.1795,[M+H]+,20.0,test,CCNC(=O)C1Cc2ccccc2N1C(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1 +547649,CCNC(=O)C1Cc2ccccc2N1C(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1,442.1795,[M+H]+,20.0,test,CCNC(=O)C1Cc2ccccc2N1C(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1 +547650,CCNC(=O)C1Cc2ccccc2N1C(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1,442.1795,[M+H]+,60.0,test,CCNC(=O)C1Cc2ccccc2N1C(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1 +547651,CCNC(=O)C1Cc2ccccc2N1C(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1,442.1795,[M+H]+,15.0,test,CCNC(=O)C1Cc2ccccc2N1C(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1 +547652,CCNC(=O)C1Cc2ccccc2N1C(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1,442.1795,[M+H]+,20.0,test,CCNC(=O)C1Cc2ccccc2N1C(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1 +547653,CCNC(=O)C1Cc2ccccc2N1C(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1,442.1795,[M+H]+,60.0,test,CCNC(=O)C1Cc2ccccc2N1C(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1 +547654,CCNC(=O)C1Cc2ccccc2N1C(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1,442.1795,[M+H]+,20.0,test,CCNC(=O)C1Cc2ccccc2N1C(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1 +547655,CCNC(=O)C1Cc2ccccc2N1C(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1,442.1795,[M+H]+,15.0,test,CCNC(=O)C1Cc2ccccc2N1C(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1 +547656,CCc1noc(NC(C)=O)c1-c1ccc(C)c(S(=O)(=O)Nc2c(C)cc(C)cc2C)c1,442.1795,[M+H]+,20.0,test,CCc1noc(NC(C)=O)c1-c1ccc(C)c(S(=O)(=O)Nc2c(C)cc(C)cc2C)c1 +547657,CCc1noc(NC(C)=O)c1-c1ccc(C)c(S(=O)(=O)Nc2c(C)cc(C)cc2C)c1,442.1795,[M+H]+,20.0,test,CCc1noc(NC(C)=O)c1-c1ccc(C)c(S(=O)(=O)Nc2c(C)cc(C)cc2C)c1 +547658,CCc1noc(NC(C)=O)c1-c1ccc(C)c(S(=O)(=O)Nc2c(C)cc(C)cc2C)c1,442.1795,[M+H]+,60.0,test,CCc1noc(NC(C)=O)c1-c1ccc(C)c(S(=O)(=O)Nc2c(C)cc(C)cc2C)c1 +547659,CCc1noc(NC(C)=O)c1-c1ccc(C)c(S(=O)(=O)Nc2c(C)cc(C)cc2C)c1,442.1795,[M+H]+,30.0,test,CCc1noc(NC(C)=O)c1-c1ccc(C)c(S(=O)(=O)Nc2c(C)cc(C)cc2C)c1 +547660,CCc1noc(NC(C)=O)c1-c1ccc(C)c(S(=O)(=O)Nc2c(C)cc(C)cc2C)c1,442.1795,[M+H]+,20.0,test,CCc1noc(NC(C)=O)c1-c1ccc(C)c(S(=O)(=O)Nc2c(C)cc(C)cc2C)c1 +547661,CCc1noc(NC(C)=O)c1-c1ccc(C)c(S(=O)(=O)Nc2c(C)cc(C)cc2C)c1,442.1795,[M+H]+,30.0,test,CCc1noc(NC(C)=O)c1-c1ccc(C)c(S(=O)(=O)Nc2c(C)cc(C)cc2C)c1 +547662,CCc1noc(NC(C)=O)c1-c1ccc(C)c(S(=O)(=O)Nc2c(C)cc(C)cc2C)c1,442.1795,[M+H]+,60.0,test,CCc1noc(NC(C)=O)c1-c1ccc(C)c(S(=O)(=O)Nc2c(C)cc(C)cc2C)c1 +547663,CCc1noc(NC(C)=O)c1-c1ccc(C)c(S(=O)(=O)Nc2c(C)cc(C)cc2C)c1,442.1795,[M+H]+,20.0,test,CCc1noc(NC(C)=O)c1-c1ccc(C)c(S(=O)(=O)Nc2c(C)cc(C)cc2C)c1 +547664,CCCS(=O)(=O)c1c(C(=O)N/N=C/c2ccccc2)n2cccc(C)c2c1S(=O)(=O)CCC,488.13194,[M-H]-,20.0,test,CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2c(C)cccn2c1C(=O)N/N=C/c1ccccc1 +547665,CCCS(=O)(=O)c1c(C(=O)N/N=C/c2ccccc2)n2cccc(C)c2c1S(=O)(=O)CCC,488.13194,[M-H]-,20.0,test,CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2c(C)cccn2c1C(=O)N/N=C/c1ccccc1 +547666,CCCS(=O)(=O)c1c(C(=O)N/N=C/c2ccccc2)n2cccc(C)c2c1S(=O)(=O)CCC,488.13194,[M-H]-,60.0,test,CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2c(C)cccn2c1C(=O)N/N=C/c1ccccc1 +547667,CCCS(=O)(=O)c1c(C(=O)N/N=C/c2ccccc2)n2cccc(C)c2c1S(=O)(=O)CCC,488.13194,[M-H]-,30.0,test,CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2c(C)cccn2c1C(=O)N/N=C/c1ccccc1 +547668,CCCS(=O)(=O)c1c(C(=O)N/N=C/c2ccccc2)n2cccc(C)c2c1S(=O)(=O)CCC,488.13194,[M-H]-,20.0,test,CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2c(C)cccn2c1C(=O)N/N=C/c1ccccc1 +547669,CCCS(=O)(=O)c1c(C(=O)N/N=C/c2ccccc2)n2cccc(C)c2c1S(=O)(=O)CCC,490.14649,[M+H]+,20.0,test,CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2c(C)cccn2c1C(=O)N/N=C/c1ccccc1 +547670,CCCS(=O)(=O)c1c(C(=O)N/N=C/c2ccccc2)n2cccc(C)c2c1S(=O)(=O)CCC,490.14649,[M+H]+,20.0,test,CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2c(C)cccn2c1C(=O)N/N=C/c1ccccc1 +547671,CCCS(=O)(=O)c1c(C(=O)N/N=C/c2ccccc2)n2cccc(C)c2c1S(=O)(=O)CCC,490.14649,[M+H]+,60.0,test,CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2c(C)cccn2c1C(=O)N/N=C/c1ccccc1 +547672,CCCS(=O)(=O)c1c(C(=O)N/N=C/c2ccccc2)n2cccc(C)c2c1S(=O)(=O)CCC,490.14649,[M+H]+,15.0,test,CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2c(C)cccn2c1C(=O)N/N=C/c1ccccc1 +547673,CCCS(=O)(=O)c1c(C(=O)N/N=C/c2ccccc2)n2cccc(C)c2c1S(=O)(=O)CCC,490.14649,[M+H]+,20.0,test,CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2c(C)cccn2c1C(=O)N/N=C/c1ccccc1 +547674,CCC(=O)NNC(=O)c1ccc(-n2nnnc2C2(Nc3ccccc3)CCCCC2)cc1,432.21535,[M-H]-,20.0,test,CCC(=O)NNC(=O)c1ccc(-n2nnnc2C2(Nc3ccccc3)CCCCC2)cc1 +547675,CCC(=O)NNC(=O)c1ccc(-n2nnnc2C2(Nc3ccccc3)CCCCC2)cc1,432.21535,[M-H]-,20.0,test,CCC(=O)NNC(=O)c1ccc(-n2nnnc2C2(Nc3ccccc3)CCCCC2)cc1 +547676,CCC(=O)NNC(=O)c1ccc(-n2nnnc2C2(Nc3ccccc3)CCCCC2)cc1,432.21535,[M-H]-,60.0,test,CCC(=O)NNC(=O)c1ccc(-n2nnnc2C2(Nc3ccccc3)CCCCC2)cc1 +547677,CCC(=O)NNC(=O)c1ccc(-n2nnnc2C2(Nc3ccccc3)CCCCC2)cc1,432.21535,[M-H]-,30.0,test,CCC(=O)NNC(=O)c1ccc(-n2nnnc2C2(Nc3ccccc3)CCCCC2)cc1 +547678,CCC(=O)NNC(=O)c1ccc(-n2nnnc2C2(Nc3ccccc3)CCCCC2)cc1,432.21535,[M-H]-,20.0,test,CCC(=O)NNC(=O)c1ccc(-n2nnnc2C2(Nc3ccccc3)CCCCC2)cc1 +547679,CCC(=O)NNC(=O)c1ccc(-n2nnnc2C2(Nc3ccccc3)CCCCC2)cc1,432.21535,[M-H]-,60.0,test,CCC(=O)NNC(=O)c1ccc(-n2nnnc2C2(Nc3ccccc3)CCCCC2)cc1 +547680,CCC(=O)NNC(=O)c1ccc(-n2nnnc2C2(Nc3ccccc3)CCCCC2)cc1,432.21535,[M-H]-,30.0,test,CCC(=O)NNC(=O)c1ccc(-n2nnnc2C2(Nc3ccccc3)CCCCC2)cc1 +547681,CCC(=O)NNC(=O)c1ccc(-n2nnnc2C2(Nc3ccccc3)CCCCC2)cc1,432.21535,[M-H]-,20.0,test,CCC(=O)NNC(=O)c1ccc(-n2nnnc2C2(Nc3ccccc3)CCCCC2)cc1 +547682,CCC(=O)NNC(=O)c1ccc(-n2nnnc2C2(Nc3ccccc3)CCCCC2)cc1,468.19202,[M+Cl]-,20.0,test,CCC(=O)NNC(=O)c1ccc(-n2nnnc2C2(Nc3ccccc3)CCCCC2)cc1 +547683,CCC(=O)NNC(=O)c1ccc(-n2nnnc2C2(Nc3ccccc3)CCCCC2)cc1,468.19202,[M+Cl]-,20.0,test,CCC(=O)NNC(=O)c1ccc(-n2nnnc2C2(Nc3ccccc3)CCCCC2)cc1 +547684,CCC(=O)NNC(=O)c1ccc(-n2nnnc2C2(Nc3ccccc3)CCCCC2)cc1,468.19202,[M+Cl]-,60.0,test,CCC(=O)NNC(=O)c1ccc(-n2nnnc2C2(Nc3ccccc3)CCCCC2)cc1 +547685,CCC(=O)NNC(=O)c1ccc(-n2nnnc2C2(Nc3ccccc3)CCCCC2)cc1,468.19202,[M+Cl]-,15.0,test,CCC(=O)NNC(=O)c1ccc(-n2nnnc2C2(Nc3ccccc3)CCCCC2)cc1 +547686,CCC(=O)NNC(=O)c1ccc(-n2nnnc2C2(Nc3ccccc3)CCCCC2)cc1,468.19202,[M+Cl]-,20.0,test,CCC(=O)NNC(=O)c1ccc(-n2nnnc2C2(Nc3ccccc3)CCCCC2)cc1 +547687,Cc1cc(C)n(-c2cc(N3CC(C(=O)N4CCN(c5ccc(O)cc5)CC4)C3)ncn2)n1,433.22207,[M]+,20.0,test,Cc1cc(C)n(-c2cc(N3CC(C(=O)N4CCN(c5ccc(O)cc5)CC4)C3)ncn2)n1 +547688,Cc1cc(C)n(-c2cc(N3CC(C(=O)N4CCN(c5ccc(O)cc5)CC4)C3)ncn2)n1,433.22207,[M]+,20.0,test,Cc1cc(C)n(-c2cc(N3CC(C(=O)N4CCN(c5ccc(O)cc5)CC4)C3)ncn2)n1 +547689,Cc1cc(C)n(-c2cc(N3CC(C(=O)N4CCN(c5ccc(O)cc5)CC4)C3)ncn2)n1,433.22207,[M]+,45.0,test,Cc1cc(C)n(-c2cc(N3CC(C(=O)N4CCN(c5ccc(O)cc5)CC4)C3)ncn2)n1 +547690,Cc1cc(C)n(-c2cc(N3CC(C(=O)N4CCN(c5ccc(O)cc5)CC4)C3)ncn2)n1,433.22207,[M]+,60.0,test,Cc1cc(C)n(-c2cc(N3CC(C(=O)N4CCN(c5ccc(O)cc5)CC4)C3)ncn2)n1 +547691,Cc1cc(C)n(-c2cc(N3CC(C(=O)N4CCN(c5ccc(O)cc5)CC4)C3)ncn2)n1,433.22207,[M]+,20.0,test,Cc1cc(C)n(-c2cc(N3CC(C(=O)N4CCN(c5ccc(O)cc5)CC4)C3)ncn2)n1 +547692,Cc1cc(C)n(-c2cc(N3CC(C(=O)N4CCN(c5ccc(O)cc5)CC4)C3)ncn2)n1,434.2299,[M+H]+,20.0,test,Cc1cc(C)n(-c2cc(N3CC(C(=O)N4CCN(c5ccc(O)cc5)CC4)C3)ncn2)n1 +547693,Cc1cc(C)n(-c2cc(N3CC(C(=O)N4CCN(c5ccc(O)cc5)CC4)C3)ncn2)n1,434.2299,[M+H]+,20.0,test,Cc1cc(C)n(-c2cc(N3CC(C(=O)N4CCN(c5ccc(O)cc5)CC4)C3)ncn2)n1 +547694,Cc1cc(C)n(-c2cc(N3CC(C(=O)N4CCN(c5ccc(O)cc5)CC4)C3)ncn2)n1,434.2299,[M+H]+,45.0,test,Cc1cc(C)n(-c2cc(N3CC(C(=O)N4CCN(c5ccc(O)cc5)CC4)C3)ncn2)n1 +547695,Cc1cc(C)n(-c2cc(N3CC(C(=O)N4CCN(c5ccc(O)cc5)CC4)C3)ncn2)n1,434.2299,[M+H]+,60.0,test,Cc1cc(C)n(-c2cc(N3CC(C(=O)N4CCN(c5ccc(O)cc5)CC4)C3)ncn2)n1 +547696,Cc1cc(C)n(-c2cc(N3CC(C(=O)N4CCN(c5ccc(O)cc5)CC4)C3)ncn2)n1,434.2299,[M+H]+,20.0,test,Cc1cc(C)n(-c2cc(N3CC(C(=O)N4CCN(c5ccc(O)cc5)CC4)C3)ncn2)n1 +547697,Cc1cc(C)n(-c2cc(N3CC(C(=O)N4CCN(c5ccc(O)cc5)CC4)C3)ncn2)n1,434.2299,[M+H]+,45.0,test,Cc1cc(C)n(-c2cc(N3CC(C(=O)N4CCN(c5ccc(O)cc5)CC4)C3)ncn2)n1 +547698,Cc1cc(C)n(-c2cc(N3CC(C(=O)N4CCN(c5ccc(O)cc5)CC4)C3)ncn2)n1,434.2299,[M+H]+,60.0,test,Cc1cc(C)n(-c2cc(N3CC(C(=O)N4CCN(c5ccc(O)cc5)CC4)C3)ncn2)n1 +547699,Cc1cc(C)n(-c2cc(N3CC(C(=O)N4CCN(c5ccc(O)cc5)CC4)C3)ncn2)n1,434.2299,[M+H]+,20.0,test,Cc1cc(C)n(-c2cc(N3CC(C(=O)N4CCN(c5ccc(O)cc5)CC4)C3)ncn2)n1 +547700,Cc1cnc(OCC23CCCC2CN(C(=O)c2ccc(-n4nc(C)cc4C)nn2)C3)nc1,434.2299,[M+H]+,20.0,test,Cc1cnc(OCC23CCCC2CN(C(=O)c2ccc(-n4nc(C)cc4C)nn2)C3)nc1 +547701,Cc1cnc(OCC23CCCC2CN(C(=O)c2ccc(-n4nc(C)cc4C)nn2)C3)nc1,434.2299,[M+H]+,20.0,test,Cc1cnc(OCC23CCCC2CN(C(=O)c2ccc(-n4nc(C)cc4C)nn2)C3)nc1 +547702,Cc1cnc(OCC23CCCC2CN(C(=O)c2ccc(-n4nc(C)cc4C)nn2)C3)nc1,434.2299,[M+H]+,60.0,test,Cc1cnc(OCC23CCCC2CN(C(=O)c2ccc(-n4nc(C)cc4C)nn2)C3)nc1 +547703,Cc1cnc(OCC23CCCC2CN(C(=O)c2ccc(-n4nc(C)cc4C)nn2)C3)nc1,434.2299,[M+H]+,30.0,test,Cc1cnc(OCC23CCCC2CN(C(=O)c2ccc(-n4nc(C)cc4C)nn2)C3)nc1 +547704,Cc1cnc(OCC23CCCC2CN(C(=O)c2ccc(-n4nc(C)cc4C)nn2)C3)nc1,434.2299,[M+H]+,20.0,test,Cc1cnc(OCC23CCCC2CN(C(=O)c2ccc(-n4nc(C)cc4C)nn2)C3)nc1 +547705,CN1CCCCC1COC(=O)C1(O)c2ccccc2CCc2ccccc21,366.20637,[M+H]+,20.0,test,CN1CCCCC1COC(=O)C1(O)c2ccccc2CCc2ccccc21 +547706,CN1CCCCC1COC(=O)C1(O)c2ccccc2CCc2ccccc21,366.20637,[M+H]+,20.0,test,CN1CCCCC1COC(=O)C1(O)c2ccccc2CCc2ccccc21 +547707,CN1CCCCC1COC(=O)C1(O)c2ccccc2CCc2ccccc21,366.20637,[M+H]+,60.0,test,CN1CCCCC1COC(=O)C1(O)c2ccccc2CCc2ccccc21 +547708,CN1CCCCC1COC(=O)C1(O)c2ccccc2CCc2ccccc21,366.20637,[M+H]+,30.0,test,CN1CCCCC1COC(=O)C1(O)c2ccccc2CCc2ccccc21 +547709,CN1CCCCC1COC(=O)C1(O)c2ccccc2CCc2ccccc21,366.20637,[M+H]+,20.0,test,CN1CCCCC1COC(=O)C1(O)c2ccccc2CCc2ccccc21 +547710,CN1CCCCC1COC(=O)C1(O)c2ccccc2CCc2ccccc21,366.20637,[M+H]+,60.0,test,CN1CCCCC1COC(=O)C1(O)c2ccccc2CCc2ccccc21 +547711,CN1CCCCC1COC(=O)C1(O)c2ccccc2CCc2ccccc21,366.20637,[M+H]+,30.0,test,CN1CCCCC1COC(=O)C1(O)c2ccccc2CCc2ccccc21 +547712,CN1CCCCC1COC(=O)C1(O)c2ccccc2CCc2ccccc21,366.20637,[M+H]+,20.0,test,CN1CCCCC1COC(=O)C1(O)c2ccccc2CCc2ccccc21 +547713,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](Cl)C[C@@]21C,499.12958,[M+FA]-,20.0,test,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](Cl)C[C@@]21C +547714,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](Cl)C[C@@]21C,499.12958,[M+FA]-,20.0,test,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](Cl)C[C@@]21C +547715,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](Cl)C[C@@]21C,499.12958,[M+FA]-,15.0,test,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](Cl)C[C@@]21C +547716,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](Cl)C[C@@]21C,499.12958,[M+FA]-,20.0,test,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](Cl)C[C@@]21C +547717,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](Cl)C[C@@]21C,455.13865,[M+H]+,20.0,test,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](Cl)C[C@@]21C +547718,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](Cl)C[C@@]21C,455.13865,[M+H]+,20.0,test,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](Cl)C[C@@]21C +547719,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](Cl)C[C@@]21C,455.13865,[M+H]+,60.0,test,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](Cl)C[C@@]21C +547720,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](Cl)C[C@@]21C,455.13865,[M+H]+,15.0,test,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](Cl)C[C@@]21C +547721,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](Cl)C[C@@]21C,455.13865,[M+H]+,20.0,test,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](Cl)C[C@@]21C +547722,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](Cl)C[C@@]21C,499.12958,[M+FA]-,20.0,test,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](Cl)C[C@@]21C +547723,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](Cl)C[C@@]21C,499.12958,[M+FA]-,20.0,test,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](Cl)C[C@@]21C +547724,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](Cl)C[C@@]21C,499.12958,[M+FA]-,60.0,test,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](Cl)C[C@@]21C +547725,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](Cl)C[C@@]21C,499.12958,[M+FA]-,15.0,test,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](Cl)C[C@@]21C +547726,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](Cl)C[C@@]21C,499.12958,[M+FA]-,20.0,test,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](Cl)C[C@@]21C +547727,COc1cccc2c1CCC(=O)N2CCCN1CCN(c2cc(Cl)ccc2)CC1,414.19428,[M+H]+,20.0,test,COc1cccc2c1CCC(=O)N2CCCN1CCN(c2cccc(Cl)c2)CC1 +547728,COc1cccc2c1CCC(=O)N2CCCN1CCN(c2cc(Cl)ccc2)CC1,414.19428,[M+H]+,20.0,test,COc1cccc2c1CCC(=O)N2CCCN1CCN(c2cccc(Cl)c2)CC1 +547729,COc1cccc2c1CCC(=O)N2CCCN1CCN(c2cc(Cl)ccc2)CC1,414.19428,[M+H]+,60.0,test,COc1cccc2c1CCC(=O)N2CCCN1CCN(c2cccc(Cl)c2)CC1 +547730,COc1cccc2c1CCC(=O)N2CCCN1CCN(c2cc(Cl)ccc2)CC1,414.19428,[M+H]+,20.0,test,COc1cccc2c1CCC(=O)N2CCCN1CCN(c2cccc(Cl)c2)CC1 +547731,COc1cccc2c1CCC(=O)N2CCCN1CCN(c2cc(Cl)ccc2)CC1,414.19428,[M+H]+,45.0,test,COc1cccc2c1CCC(=O)N2CCCN1CCN(c2cccc(Cl)c2)CC1 +547732,CN(CCCNC(=O)C1CCCN(C(=O)c2cc(Cl)ccc2)C1)c1ccccc1,448.15641,[M+Cl]-,20.0,test,CN(CCCNC(=O)C1CCCN(C(=O)c2cccc(Cl)c2)C1)c1ccccc1 +547733,CN(CCCNC(=O)C1CCCN(C(=O)c2cc(Cl)ccc2)C1)c1ccccc1,448.15641,[M+Cl]-,20.0,test,CN(CCCNC(=O)C1CCCN(C(=O)c2cccc(Cl)c2)C1)c1ccccc1 +547734,CN(CCCNC(=O)C1CCCN(C(=O)c2cc(Cl)ccc2)C1)c1ccccc1,448.15641,[M+Cl]-,60.0,test,CN(CCCNC(=O)C1CCCN(C(=O)c2cccc(Cl)c2)C1)c1ccccc1 +547735,CN(CCCNC(=O)C1CCCN(C(=O)c2cc(Cl)ccc2)C1)c1ccccc1,448.15641,[M+Cl]-,20.0,test,CN(CCCNC(=O)C1CCCN(C(=O)c2cccc(Cl)c2)C1)c1ccccc1 +547736,CN(CCCNC(=O)C1CCCN(C(=O)c2cc(Cl)ccc2)C1)c1ccccc1,458.18521,[M+FA]-,20.0,test,CN(CCCNC(=O)C1CCCN(C(=O)c2cccc(Cl)c2)C1)c1ccccc1 +547737,CN(CCCNC(=O)C1CCCN(C(=O)c2cc(Cl)ccc2)C1)c1ccccc1,458.18521,[M+FA]-,20.0,test,CN(CCCNC(=O)C1CCCN(C(=O)c2cccc(Cl)c2)C1)c1ccccc1 +547738,CN(CCCNC(=O)C1CCCN(C(=O)c2cc(Cl)ccc2)C1)c1ccccc1,458.18521,[M+FA]-,60.0,test,CN(CCCNC(=O)C1CCCN(C(=O)c2cccc(Cl)c2)C1)c1ccccc1 +547739,CN(CCCNC(=O)C1CCCN(C(=O)c2cc(Cl)ccc2)C1)c1ccccc1,458.18521,[M+FA]-,15.0,test,CN(CCCNC(=O)C1CCCN(C(=O)c2cccc(Cl)c2)C1)c1ccccc1 +547740,CN(CCCNC(=O)C1CCCN(C(=O)c2cc(Cl)ccc2)C1)c1ccccc1,458.18521,[M+FA]-,20.0,test,CN(CCCNC(=O)C1CCCN(C(=O)c2cccc(Cl)c2)C1)c1ccccc1 +547741,CN(CCCNC(=O)C1CCCN(C(=O)c2cc(Cl)ccc2)C1)c1ccccc1,414.19428,[M+H]+,20.0,test,CN(CCCNC(=O)C1CCCN(C(=O)c2cccc(Cl)c2)C1)c1ccccc1 +547742,CN(CCCNC(=O)C1CCCN(C(=O)c2cc(Cl)ccc2)C1)c1ccccc1,414.19428,[M+H]+,20.0,test,CN(CCCNC(=O)C1CCCN(C(=O)c2cccc(Cl)c2)C1)c1ccccc1 +547743,CN(CCCNC(=O)C1CCCN(C(=O)c2cc(Cl)ccc2)C1)c1ccccc1,414.19428,[M+H]+,60.0,test,CN(CCCNC(=O)C1CCCN(C(=O)c2cccc(Cl)c2)C1)c1ccccc1 +547744,CN(CCCNC(=O)C1CCCN(C(=O)c2cc(Cl)ccc2)C1)c1ccccc1,414.19428,[M+H]+,30.0,test,CN(CCCNC(=O)C1CCCN(C(=O)c2cccc(Cl)c2)C1)c1ccccc1 +547745,CN(CCCNC(=O)C1CCCN(C(=O)c2cc(Cl)ccc2)C1)c1ccccc1,414.19428,[M+H]+,20.0,test,CN(CCCNC(=O)C1CCCN(C(=O)c2cccc(Cl)c2)C1)c1ccccc1 +547746,CN(CCCNC(=O)C1CCCN(C(=O)c2cc(Cl)ccc2)C1)c1ccccc1,414.19428,[M+H]+,60.0,test,CN(CCCNC(=O)C1CCCN(C(=O)c2cccc(Cl)c2)C1)c1ccccc1 +547747,CN(CCCNC(=O)C1CCCN(C(=O)c2cc(Cl)ccc2)C1)c1ccccc1,414.19428,[M+H]+,30.0,test,CN(CCCNC(=O)C1CCCN(C(=O)c2cccc(Cl)c2)C1)c1ccccc1 +547748,CN(CCCNC(=O)C1CCCN(C(=O)c2cc(Cl)ccc2)C1)c1ccccc1,414.19428,[M+H]+,20.0,test,CN(CCCNC(=O)C1CCCN(C(=O)c2cccc(Cl)c2)C1)c1ccccc1 +547749,CC(C)n1cnc2c(NCc3nc4c(ccc(F)c4F)[nH]3)nc(N3CCCC[C@H]3CCO)nc21,469.22814,[M-H]-,20.0,test,CC(C)n1cnc2c(NCc3nc4c(F)c(F)ccc4[nH]3)nc(N3CCCC[C@H]3CCO)nc21 +547750,CC(C)n1cnc2c(NCc3nc4c(ccc(F)c4F)[nH]3)nc(N3CCCC[C@H]3CCO)nc21,469.22814,[M-H]-,20.0,test,CC(C)n1cnc2c(NCc3nc4c(F)c(F)ccc4[nH]3)nc(N3CCCC[C@H]3CCO)nc21 +547751,CC(C)n1cnc2c(NCc3nc4c(ccc(F)c4F)[nH]3)nc(N3CCCC[C@H]3CCO)nc21,469.22814,[M-H]-,60.0,test,CC(C)n1cnc2c(NCc3nc4c(F)c(F)ccc4[nH]3)nc(N3CCCC[C@H]3CCO)nc21 +547752,CC(C)n1cnc2c(NCc3nc4c(ccc(F)c4F)[nH]3)nc(N3CCCC[C@H]3CCO)nc21,469.22814,[M-H]-,20.0,test,CC(C)n1cnc2c(NCc3nc4c(F)c(F)ccc4[nH]3)nc(N3CCCC[C@H]3CCO)nc21 +547753,CC(C)n1cnc2c(NCc3nc4c(ccc(F)c4F)[nH]3)nc(N3CCCC[C@H]3CCO)nc21,469.22814,[M-H]-,60.0,test,CC(C)n1cnc2c(NCc3nc4c(F)c(F)ccc4[nH]3)nc(N3CCCC[C@H]3CCO)nc21 +547754,CC(C)n1cnc2c(NCc3nc4c(ccc(F)c4F)[nH]3)nc(N3CCCC[C@H]3CCO)nc21,471.24269,[M+H]+,20.0,test,CC(C)n1cnc2c(NCc3nc4c(F)c(F)ccc4[nH]3)nc(N3CCCC[C@H]3CCO)nc21 +547755,CC(C)n1cnc2c(NCc3nc4c(ccc(F)c4F)[nH]3)nc(N3CCCC[C@H]3CCO)nc21,471.24269,[M+H]+,20.0,test,CC(C)n1cnc2c(NCc3nc4c(F)c(F)ccc4[nH]3)nc(N3CCCC[C@H]3CCO)nc21 +547756,CC(C)n1cnc2c(NCc3nc4c(ccc(F)c4F)[nH]3)nc(N3CCCC[C@H]3CCO)nc21,471.24269,[M+H]+,60.0,test,CC(C)n1cnc2c(NCc3nc4c(F)c(F)ccc4[nH]3)nc(N3CCCC[C@H]3CCO)nc21 +547757,CC(C)n1cnc2c(NCc3nc4c(ccc(F)c4F)[nH]3)nc(N3CCCC[C@H]3CCO)nc21,471.24269,[M+H]+,20.0,test,CC(C)n1cnc2c(NCc3nc4c(F)c(F)ccc4[nH]3)nc(N3CCCC[C@H]3CCO)nc21 +547758,CC(C)n1cnc2c(NCc3nc4c(ccc(F)c4F)[nH]3)nc(N3CCCC[C@H]3CCO)nc21,471.24269,[M+H]+,45.0,test,CC(C)n1cnc2c(NCc3nc4c(F)c(F)ccc4[nH]3)nc(N3CCCC[C@H]3CCO)nc21 +547759,CC(C)n1cnc2c(NCc3nc4c(ccc(F)c4F)[nH]3)nc(N3CCCC[C@H]3CCO)nc21,471.24269,[M+H]+,60.0,test,CC(C)n1cnc2c(NCc3nc4c(F)c(F)ccc4[nH]3)nc(N3CCCC[C@H]3CCO)nc21 +547760,CC(C)n1cnc2c(NCc3nc4c(ccc(F)c4F)[nH]3)nc(N3CCCC[C@H]3CCO)nc21,471.24269,[M+H]+,20.0,test,CC(C)n1cnc2c(NCc3nc4c(F)c(F)ccc4[nH]3)nc(N3CCCC[C@H]3CCO)nc21 +547761,O=C(NCc1ccccc1CS(=O)(=O)N1CCOCC1)N1CCCC1c1ccc(F)cc1,506.17666,[M+FA]-,20.0,test,O=C(NCc1ccccc1CS(=O)(=O)N1CCOCC1)N1CCCC1c1ccc(F)cc1 +547762,O=C(NCc1ccccc1CS(=O)(=O)N1CCOCC1)N1CCCC1c1ccc(F)cc1,506.17666,[M+FA]-,20.0,test,O=C(NCc1ccccc1CS(=O)(=O)N1CCOCC1)N1CCCC1c1ccc(F)cc1 +547763,O=C(NCc1ccccc1CS(=O)(=O)N1CCOCC1)N1CCCC1c1ccc(F)cc1,506.17666,[M+FA]-,60.0,test,O=C(NCc1ccccc1CS(=O)(=O)N1CCOCC1)N1CCCC1c1ccc(F)cc1 +547764,O=C(NCc1ccccc1CS(=O)(=O)N1CCOCC1)N1CCCC1c1ccc(F)cc1,506.17666,[M+FA]-,15.0,test,O=C(NCc1ccccc1CS(=O)(=O)N1CCOCC1)N1CCCC1c1ccc(F)cc1 +547765,O=C(NCc1ccccc1CS(=O)(=O)N1CCOCC1)N1CCCC1c1ccc(F)cc1,506.17666,[M+FA]-,20.0,test,O=C(NCc1ccccc1CS(=O)(=O)N1CCOCC1)N1CCCC1c1ccc(F)cc1 +547766,O=C(NCc1ccccc1CS(=O)(=O)N1CCOCC1)N1CCCC1c1ccc(F)cc1,506.17666,[M+FA]-,60.0,test,O=C(NCc1ccccc1CS(=O)(=O)N1CCOCC1)N1CCCC1c1ccc(F)cc1 +547767,O=C(NCc1ccccc1CS(=O)(=O)N1CCOCC1)N1CCCC1c1ccc(F)cc1,506.17666,[M+FA]-,15.0,test,O=C(NCc1ccccc1CS(=O)(=O)N1CCOCC1)N1CCCC1c1ccc(F)cc1 +547768,O=C(NCc1ccccc1CS(=O)(=O)N1CCOCC1)N1CCCC1c1ccc(F)cc1,506.17666,[M+FA]-,20.0,test,O=C(NCc1ccccc1CS(=O)(=O)N1CCOCC1)N1CCCC1c1ccc(F)cc1 +547769,O=C(NCc1ccccc1CS(=O)(=O)N1CCOCC1)N1CCCC1c1ccc(F)cc1,462.18573,[M+H]+,20.0,test,O=C(NCc1ccccc1CS(=O)(=O)N1CCOCC1)N1CCCC1c1ccc(F)cc1 +547770,O=C(NCc1ccccc1CS(=O)(=O)N1CCOCC1)N1CCCC1c1ccc(F)cc1,462.18573,[M+H]+,20.0,test,O=C(NCc1ccccc1CS(=O)(=O)N1CCOCC1)N1CCCC1c1ccc(F)cc1 +547771,O=C(NCc1ccccc1CS(=O)(=O)N1CCOCC1)N1CCCC1c1ccc(F)cc1,462.18573,[M+H]+,60.0,test,O=C(NCc1ccccc1CS(=O)(=O)N1CCOCC1)N1CCCC1c1ccc(F)cc1 +547772,O=C(NCc1ccccc1CS(=O)(=O)N1CCOCC1)N1CCCC1c1ccc(F)cc1,462.18573,[M+H]+,30.0,test,O=C(NCc1ccccc1CS(=O)(=O)N1CCOCC1)N1CCCC1c1ccc(F)cc1 +547773,O=C(NCc1ccccc1CS(=O)(=O)N1CCOCC1)N1CCCC1c1ccc(F)cc1,462.18573,[M+H]+,20.0,test,O=C(NCc1ccccc1CS(=O)(=O)N1CCOCC1)N1CCCC1c1ccc(F)cc1 +547774,O=C(NCc1ccccc1CS(=O)(=O)N1CCOCC1)N1CCCC1c1ccc(F)cc1,462.18573,[M+H]+,60.0,test,O=C(NCc1ccccc1CS(=O)(=O)N1CCOCC1)N1CCCC1c1ccc(F)cc1 +547775,O=C(NCc1ccccc1CS(=O)(=O)N1CCOCC1)N1CCCC1c1ccc(F)cc1,462.18573,[M+H]+,30.0,test,O=C(NCc1ccccc1CS(=O)(=O)N1CCOCC1)N1CCCC1c1ccc(F)cc1 +547776,O=C(NCc1ccccc1CS(=O)(=O)N1CCOCC1)N1CCCC1c1ccc(F)cc1,462.18573,[M+H]+,20.0,test,O=C(NCc1ccccc1CS(=O)(=O)N1CCOCC1)N1CCCC1c1ccc(F)cc1 +547777,CC(C)c1noc(N2CCC(COc3cnc(-c4ccc(S(C)(=O)=O)cc4)cc3)CC2)n1,501.18133,[M+FA]-,20.0,test,CC(C)c1noc(N2CCC(COc3ccc(-c4ccc(S(C)(=O)=O)cc4)nc3)CC2)n1 +547778,CC(C)c1noc(N2CCC(COc3cnc(-c4ccc(S(C)(=O)=O)cc4)cc3)CC2)n1,501.18133,[M+FA]-,20.0,test,CC(C)c1noc(N2CCC(COc3ccc(-c4ccc(S(C)(=O)=O)cc4)nc3)CC2)n1 +547779,CC(C)c1noc(N2CCC(COc3cnc(-c4ccc(S(C)(=O)=O)cc4)cc3)CC2)n1,501.18133,[M+FA]-,60.0,test,CC(C)c1noc(N2CCC(COc3ccc(-c4ccc(S(C)(=O)=O)cc4)nc3)CC2)n1 +547780,CC(C)c1noc(N2CCC(COc3cnc(-c4ccc(S(C)(=O)=O)cc4)cc3)CC2)n1,501.18133,[M+FA]-,15.0,test,CC(C)c1noc(N2CCC(COc3ccc(-c4ccc(S(C)(=O)=O)cc4)nc3)CC2)n1 +547781,CC(C)c1noc(N2CCC(COc3cnc(-c4ccc(S(C)(=O)=O)cc4)cc3)CC2)n1,501.18133,[M+FA]-,20.0,test,CC(C)c1noc(N2CCC(COc3ccc(-c4ccc(S(C)(=O)=O)cc4)nc3)CC2)n1 +547782,CC(C)c1noc(N2CCC(COc3cnc(-c4ccc(S(C)(=O)=O)cc4)cc3)CC2)n1,457.1904,[M+H]+,20.0,test,CC(C)c1noc(N2CCC(COc3ccc(-c4ccc(S(C)(=O)=O)cc4)nc3)CC2)n1 +547783,CC(C)c1noc(N2CCC(COc3cnc(-c4ccc(S(C)(=O)=O)cc4)cc3)CC2)n1,457.1904,[M+H]+,20.0,test,CC(C)c1noc(N2CCC(COc3ccc(-c4ccc(S(C)(=O)=O)cc4)nc3)CC2)n1 +547784,CC(C)c1noc(N2CCC(COc3cnc(-c4ccc(S(C)(=O)=O)cc4)cc3)CC2)n1,457.1904,[M+H]+,60.0,test,CC(C)c1noc(N2CCC(COc3ccc(-c4ccc(S(C)(=O)=O)cc4)nc3)CC2)n1 +547785,CC(C)c1noc(N2CCC(COc3cnc(-c4ccc(S(C)(=O)=O)cc4)cc3)CC2)n1,457.1904,[M+H]+,30.0,test,CC(C)c1noc(N2CCC(COc3ccc(-c4ccc(S(C)(=O)=O)cc4)nc3)CC2)n1 +547786,CC(C)c1noc(N2CCC(COc3cnc(-c4ccc(S(C)(=O)=O)cc4)cc3)CC2)n1,457.1904,[M+H]+,20.0,test,CC(C)c1noc(N2CCC(COc3ccc(-c4ccc(S(C)(=O)=O)cc4)nc3)CC2)n1 +547787,CC(C)c1noc(N2CCC(COc3cnc(-c4ccc(S(C)(=O)=O)cc4)cc3)CC2)n1,457.1904,[M+H]+,60.0,test,CC(C)c1noc(N2CCC(COc3ccc(-c4ccc(S(C)(=O)=O)cc4)nc3)CC2)n1 +547788,CC(C)c1noc(N2CCC(COc3cnc(-c4ccc(S(C)(=O)=O)cc4)cc3)CC2)n1,457.1904,[M+H]+,30.0,test,CC(C)c1noc(N2CCC(COc3ccc(-c4ccc(S(C)(=O)=O)cc4)nc3)CC2)n1 +547789,CC(C)c1noc(N2CCC(COc3cnc(-c4ccc(S(C)(=O)=O)cc4)cc3)CC2)n1,457.1904,[M+H]+,20.0,test,CC(C)c1noc(N2CCC(COc3ccc(-c4ccc(S(C)(=O)=O)cc4)nc3)CC2)n1 +547790,CN(C)c1ccc(/C=N/NC(=O)C2CC2C(=O)N/N=C/c2ccc(N(C)C)cc2)cc1,419.2201,[M-H]-,20.0,test,CN(C)c1ccc(/C=N/NC(=O)C2CC2C(=O)N/N=C/c2ccc(N(C)C)cc2)cc1 +547791,CN(C)c1ccc(/C=N/NC(=O)C2CC2C(=O)N/N=C/c2ccc(N(C)C)cc2)cc1,419.2201,[M-H]-,20.0,test,CN(C)c1ccc(/C=N/NC(=O)C2CC2C(=O)N/N=C/c2ccc(N(C)C)cc2)cc1 +547792,CN(C)c1ccc(/C=N/NC(=O)C2CC2C(=O)N/N=C/c2ccc(N(C)C)cc2)cc1,419.2201,[M-H]-,60.0,test,CN(C)c1ccc(/C=N/NC(=O)C2CC2C(=O)N/N=C/c2ccc(N(C)C)cc2)cc1 +547793,CN(C)c1ccc(/C=N/NC(=O)C2CC2C(=O)N/N=C/c2ccc(N(C)C)cc2)cc1,419.2201,[M-H]-,30.0,test,CN(C)c1ccc(/C=N/NC(=O)C2CC2C(=O)N/N=C/c2ccc(N(C)C)cc2)cc1 +547794,CN(C)c1ccc(/C=N/NC(=O)C2CC2C(=O)N/N=C/c2ccc(N(C)C)cc2)cc1,419.2201,[M-H]-,20.0,test,CN(C)c1ccc(/C=N/NC(=O)C2CC2C(=O)N/N=C/c2ccc(N(C)C)cc2)cc1 +547795,CN(C)c1ccc(/C=N/NC(=O)C2CC2C(=O)N/N=C/c2ccc(N(C)C)cc2)cc1,419.2201,[M-H]-,60.0,test,CN(C)c1ccc(/C=N/NC(=O)C2CC2C(=O)N/N=C/c2ccc(N(C)C)cc2)cc1 +547796,CN(C)c1ccc(/C=N/NC(=O)C2CC2C(=O)N/N=C/c2ccc(N(C)C)cc2)cc1,419.2201,[M-H]-,30.0,test,CN(C)c1ccc(/C=N/NC(=O)C2CC2C(=O)N/N=C/c2ccc(N(C)C)cc2)cc1 +547797,CN(C)c1ccc(/C=N/NC(=O)C2CC2C(=O)N/N=C/c2ccc(N(C)C)cc2)cc1,419.2201,[M-H]-,20.0,test,CN(C)c1ccc(/C=N/NC(=O)C2CC2C(=O)N/N=C/c2ccc(N(C)C)cc2)cc1 +547798,CN(C)c1ccc(/C=N/NC(=O)C2CC2C(=O)N/N=C/c2ccc(N(C)C)cc2)cc1,465.22558,[M+FA]-,20.0,test,CN(C)c1ccc(/C=N/NC(=O)C2CC2C(=O)N/N=C/c2ccc(N(C)C)cc2)cc1 +547799,CN(C)c1ccc(/C=N/NC(=O)C2CC2C(=O)N/N=C/c2ccc(N(C)C)cc2)cc1,465.22558,[M+FA]-,20.0,test,CN(C)c1ccc(/C=N/NC(=O)C2CC2C(=O)N/N=C/c2ccc(N(C)C)cc2)cc1 +547800,CN(C)c1ccc(/C=N/NC(=O)C2CC2C(=O)N/N=C/c2ccc(N(C)C)cc2)cc1,465.22558,[M+FA]-,60.0,test,CN(C)c1ccc(/C=N/NC(=O)C2CC2C(=O)N/N=C/c2ccc(N(C)C)cc2)cc1 +547801,CN(C)c1ccc(/C=N/NC(=O)C2CC2C(=O)N/N=C/c2ccc(N(C)C)cc2)cc1,465.22558,[M+FA]-,15.0,test,CN(C)c1ccc(/C=N/NC(=O)C2CC2C(=O)N/N=C/c2ccc(N(C)C)cc2)cc1 +547802,CN(C)c1ccc(/C=N/NC(=O)C2CC2C(=O)N/N=C/c2ccc(N(C)C)cc2)cc1,465.22558,[M+FA]-,20.0,test,CN(C)c1ccc(/C=N/NC(=O)C2CC2C(=O)N/N=C/c2ccc(N(C)C)cc2)cc1 +547803,COc1ccc(CCC(=O)Nc2cn(-c3ncncc3N3CCC(C)CC3)nc2)cc1,419.2201,[M-H]-,20.0,test,COc1ccc(CCC(=O)Nc2cnn(-c3ncncc3N3CCC(C)CC3)c2)cc1 +547804,COc1ccc(CCC(=O)Nc2cn(-c3ncncc3N3CCC(C)CC3)nc2)cc1,419.2201,[M-H]-,20.0,test,COc1ccc(CCC(=O)Nc2cnn(-c3ncncc3N3CCC(C)CC3)c2)cc1 +547805,COc1ccc(CCC(=O)Nc2cn(-c3ncncc3N3CCC(C)CC3)nc2)cc1,419.2201,[M-H]-,30.0,test,COc1ccc(CCC(=O)Nc2cnn(-c3ncncc3N3CCC(C)CC3)c2)cc1 +547806,COc1ccc(CCC(=O)Nc2cn(-c3ncncc3N3CCC(C)CC3)nc2)cc1,419.2201,[M-H]-,20.0,test,COc1ccc(CCC(=O)Nc2cnn(-c3ncncc3N3CCC(C)CC3)c2)cc1 +547807,COc1ccc(CCC(=O)Nc2cn(-c3ncncc3N3CCC(C)CC3)nc2)cc1,419.2201,[M-H]-,30.0,test,COc1ccc(CCC(=O)Nc2cnn(-c3ncncc3N3CCC(C)CC3)c2)cc1 +547808,COc1ccc(CCC(=O)Nc2cn(-c3ncncc3N3CCC(C)CC3)nc2)cc1,419.2201,[M-H]-,20.0,test,COc1ccc(CCC(=O)Nc2cnn(-c3ncncc3N3CCC(C)CC3)c2)cc1 +547809,COc1ccc(CCC(=O)Nc2cn(-c3ncncc3N3CCC(C)CC3)nc2)cc1,465.22558,[M+FA]-,20.0,test,COc1ccc(CCC(=O)Nc2cnn(-c3ncncc3N3CCC(C)CC3)c2)cc1 +547810,COc1ccc(CCC(=O)Nc2cn(-c3ncncc3N3CCC(C)CC3)nc2)cc1,465.22558,[M+FA]-,20.0,test,COc1ccc(CCC(=O)Nc2cnn(-c3ncncc3N3CCC(C)CC3)c2)cc1 +547811,COc1ccc(CCC(=O)Nc2cn(-c3ncncc3N3CCC(C)CC3)nc2)cc1,465.22558,[M+FA]-,60.0,test,COc1ccc(CCC(=O)Nc2cnn(-c3ncncc3N3CCC(C)CC3)c2)cc1 +547812,COc1ccc(CCC(=O)Nc2cn(-c3ncncc3N3CCC(C)CC3)nc2)cc1,465.22558,[M+FA]-,15.0,test,COc1ccc(CCC(=O)Nc2cnn(-c3ncncc3N3CCC(C)CC3)c2)cc1 +547813,COc1ccc(CCC(=O)Nc2cn(-c3ncncc3N3CCC(C)CC3)nc2)cc1,465.22558,[M+FA]-,20.0,test,COc1ccc(CCC(=O)Nc2cnn(-c3ncncc3N3CCC(C)CC3)c2)cc1 +547814,COc1ccc(CCC(=O)Nc2cn(-c3ncncc3N3CCC(C)CC3)nc2)cc1,421.23465,[M+H]+,20.0,test,COc1ccc(CCC(=O)Nc2cnn(-c3ncncc3N3CCC(C)CC3)c2)cc1 +547815,COc1ccc(CCC(=O)Nc2cn(-c3ncncc3N3CCC(C)CC3)nc2)cc1,421.23465,[M+H]+,20.0,test,COc1ccc(CCC(=O)Nc2cnn(-c3ncncc3N3CCC(C)CC3)c2)cc1 +547816,COc1ccc(CCC(=O)Nc2cn(-c3ncncc3N3CCC(C)CC3)nc2)cc1,421.23465,[M+H]+,60.0,test,COc1ccc(CCC(=O)Nc2cnn(-c3ncncc3N3CCC(C)CC3)c2)cc1 +547817,COc1ccc(CCC(=O)Nc2cn(-c3ncncc3N3CCC(C)CC3)nc2)cc1,421.23465,[M+H]+,20.0,test,COc1ccc(CCC(=O)Nc2cnn(-c3ncncc3N3CCC(C)CC3)c2)cc1 +547818,COc1ccc(CCC(=O)Nc2cn(-c3ncncc3N3CCC(C)CC3)nc2)cc1,421.23465,[M+H]+,45.0,test,COc1ccc(CCC(=O)Nc2cnn(-c3ncncc3N3CCC(C)CC3)c2)cc1 +547819,CN(C)c1ccc(/C=N/NC(=O)C2CC2C(=O)N/N=C/c2ccc(N(C)C)cc2)cc1,421.23465,[M+H]+,20.0,test,CN(C)c1ccc(/C=N/NC(=O)C2CC2C(=O)N/N=C/c2ccc(N(C)C)cc2)cc1 +547820,CN(C)c1ccc(/C=N/NC(=O)C2CC2C(=O)N/N=C/c2ccc(N(C)C)cc2)cc1,421.23465,[M+H]+,20.0,test,CN(C)c1ccc(/C=N/NC(=O)C2CC2C(=O)N/N=C/c2ccc(N(C)C)cc2)cc1 +547821,CN(C)c1ccc(/C=N/NC(=O)C2CC2C(=O)N/N=C/c2ccc(N(C)C)cc2)cc1,421.23465,[M+H]+,60.0,test,CN(C)c1ccc(/C=N/NC(=O)C2CC2C(=O)N/N=C/c2ccc(N(C)C)cc2)cc1 +547822,CN(C)c1ccc(/C=N/NC(=O)C2CC2C(=O)N/N=C/c2ccc(N(C)C)cc2)cc1,421.23465,[M+H]+,30.0,test,CN(C)c1ccc(/C=N/NC(=O)C2CC2C(=O)N/N=C/c2ccc(N(C)C)cc2)cc1 +547823,CN(C)c1ccc(/C=N/NC(=O)C2CC2C(=O)N/N=C/c2ccc(N(C)C)cc2)cc1,421.23465,[M+H]+,20.0,test,CN(C)c1ccc(/C=N/NC(=O)C2CC2C(=O)N/N=C/c2ccc(N(C)C)cc2)cc1 +547824,CC(C)c1noc(-c2cccnc2N2CCCN(C(=O)NCc3ccccc3)CC2)n1,421.23465,[M+H]+,20.0,test,CC(C)c1noc(-c2cccnc2N2CCCN(C(=O)NCc3ccccc3)CC2)n1 +547825,CC(C)c1noc(-c2cccnc2N2CCCN(C(=O)NCc3ccccc3)CC2)n1,421.23465,[M+H]+,20.0,test,CC(C)c1noc(-c2cccnc2N2CCCN(C(=O)NCc3ccccc3)CC2)n1 +547826,CC(C)c1noc(-c2cccnc2N2CCCN(C(=O)NCc3ccccc3)CC2)n1,421.23465,[M+H]+,60.0,test,CC(C)c1noc(-c2cccnc2N2CCCN(C(=O)NCc3ccccc3)CC2)n1 +547827,CC(C)c1noc(-c2cccnc2N2CCCN(C(=O)NCc3ccccc3)CC2)n1,421.23465,[M+H]+,30.0,test,CC(C)c1noc(-c2cccnc2N2CCCN(C(=O)NCc3ccccc3)CC2)n1 +547828,CC(C)c1noc(-c2cccnc2N2CCCN(C(=O)NCc3ccccc3)CC2)n1,421.23465,[M+H]+,20.0,test,CC(C)c1noc(-c2cccnc2N2CCCN(C(=O)NCc3ccccc3)CC2)n1 +547829,CC(C)c1noc(-c2cccnc2N2CCCN(C(=O)NCc3ccccc3)CC2)n1,421.23465,[M+H]+,30.0,test,CC(C)c1noc(-c2cccnc2N2CCCN(C(=O)NCc3ccccc3)CC2)n1 +547830,CC(C)c1noc(-c2cccnc2N2CCCN(C(=O)NCc3ccccc3)CC2)n1,421.23465,[M+H]+,20.0,test,CC(C)c1noc(-c2cccnc2N2CCCN(C(=O)NCc3ccccc3)CC2)n1 +547831,CC(C)c1noc(-c2cccnc2N2CCCN(C(=O)NCc3ccccc3)CC2)n1,421.23465,[M+H]+,60.0,test,CC(C)c1noc(-c2cccnc2N2CCCN(C(=O)NCc3ccccc3)CC2)n1 +547832,Cc1cn2c3c(=O)[nH]c(=O)n(C)c3nc2n1CCN1CCC(Cc2ccccc2)CC1,421.23465,[M+H]+,20.0,test,Cc1cn2c3c(=O)[nH]c(=O)n(C)c3nc2n1CCN1CCC(Cc2ccccc2)CC1 +547833,Cc1cn2c3c(=O)[nH]c(=O)n(C)c3nc2n1CCN1CCC(Cc2ccccc2)CC1,421.23465,[M+H]+,20.0,test,Cc1cn2c3c(=O)[nH]c(=O)n(C)c3nc2n1CCN1CCC(Cc2ccccc2)CC1 +547834,Cc1cn2c3c(=O)[nH]c(=O)n(C)c3nc2n1CCN1CCC(Cc2ccccc2)CC1,421.23465,[M+H]+,45.0,test,Cc1cn2c3c(=O)[nH]c(=O)n(C)c3nc2n1CCN1CCC(Cc2ccccc2)CC1 +547835,Cc1cn2c3c(=O)[nH]c(=O)n(C)c3nc2n1CCN1CCC(Cc2ccccc2)CC1,421.23465,[M+H]+,60.0,test,Cc1cn2c3c(=O)[nH]c(=O)n(C)c3nc2n1CCN1CCC(Cc2ccccc2)CC1 +547836,Cc1cn2c3c(=O)[nH]c(=O)n(C)c3nc2n1CCN1CCC(Cc2ccccc2)CC1,421.23465,[M+H]+,20.0,test,Cc1cn2c3c(=O)[nH]c(=O)n(C)c3nc2n1CCN1CCC(Cc2ccccc2)CC1 +547837,CCOC(=O)N1CCN(C(=O)CSc2c3c(c(C)nn2)cnn3-c2cc(C)c(C)cc2)CC1,469.20164,[M+H]+,20.0,test,CCOC(=O)N1CCN(C(=O)CSc2nnc(C)c3cnn(-c4ccc(C)c(C)c4)c23)CC1 +547838,CCOC(=O)N1CCN(C(=O)CSc2c3c(c(C)nn2)cnn3-c2cc(C)c(C)cc2)CC1,469.20164,[M+H]+,20.0,test,CCOC(=O)N1CCN(C(=O)CSc2nnc(C)c3cnn(-c4ccc(C)c(C)c4)c23)CC1 +547839,CCOC(=O)N1CCN(C(=O)CSc2c3c(c(C)nn2)cnn3-c2cc(C)c(C)cc2)CC1,469.20164,[M+H]+,60.0,test,CCOC(=O)N1CCN(C(=O)CSc2nnc(C)c3cnn(-c4ccc(C)c(C)c4)c23)CC1 +547840,CCOC(=O)N1CCN(C(=O)CSc2c3c(c(C)nn2)cnn3-c2cc(C)c(C)cc2)CC1,469.20164,[M+H]+,15.0,test,CCOC(=O)N1CCN(C(=O)CSc2nnc(C)c3cnn(-c4ccc(C)c(C)c4)c23)CC1 +547841,CCOC(=O)N1CCN(C(=O)CSc2c3c(c(C)nn2)cnn3-c2cc(C)c(C)cc2)CC1,469.20164,[M+H]+,20.0,test,CCOC(=O)N1CCN(C(=O)CSc2nnc(C)c3cnn(-c4ccc(C)c(C)c4)c23)CC1 +547842,CCOC(=O)N1CCN(C(=O)CSc2c3c(c(C)nn2)cnn3-c2cc(C)c(C)cc2)CC1,469.20164,[M+H]+,60.0,test,CCOC(=O)N1CCN(C(=O)CSc2nnc(C)c3cnn(-c4ccc(C)c(C)c4)c23)CC1 +547843,CCOC(=O)N1CCN(C(=O)CSc2c3c(c(C)nn2)cnn3-c2cc(C)c(C)cc2)CC1,469.20164,[M+H]+,15.0,test,CCOC(=O)N1CCN(C(=O)CSc2nnc(C)c3cnn(-c4ccc(C)c(C)c4)c23)CC1 +547844,CCOC(=O)N1CCN(C(=O)CSc2c3c(c(C)nn2)cnn3-c2cc(C)c(C)cc2)CC1,469.20164,[M+H]+,20.0,test,CCOC(=O)N1CCN(C(=O)CSc2nnc(C)c3cnn(-c4ccc(C)c(C)c4)c23)CC1 +547845,CCC(C)n1nnc2cc(S(=O)(=O)N(C)CC(=O)NCCc3c[nH]c4ccccc34)ccc21,467.18708,[M-H]-,20.0,test,CCC(C)n1nnc2cc(S(=O)(=O)N(C)CC(=O)NCCc3c[nH]c4ccccc34)ccc21 +547846,CCC(C)n1nnc2cc(S(=O)(=O)N(C)CC(=O)NCCc3c[nH]c4ccccc34)ccc21,467.18708,[M-H]-,20.0,test,CCC(C)n1nnc2cc(S(=O)(=O)N(C)CC(=O)NCCc3c[nH]c4ccccc34)ccc21 +547847,CCC(C)n1nnc2cc(S(=O)(=O)N(C)CC(=O)NCCc3c[nH]c4ccccc34)ccc21,467.18708,[M-H]-,45.0,test,CCC(C)n1nnc2cc(S(=O)(=O)N(C)CC(=O)NCCc3c[nH]c4ccccc34)ccc21 +547848,CCC(C)n1nnc2cc(S(=O)(=O)N(C)CC(=O)NCCc3c[nH]c4ccccc34)ccc21,467.18708,[M-H]-,60.0,test,CCC(C)n1nnc2cc(S(=O)(=O)N(C)CC(=O)NCCc3c[nH]c4ccccc34)ccc21 +547849,CCC(C)n1nnc2cc(S(=O)(=O)N(C)CC(=O)NCCc3c[nH]c4ccccc34)ccc21,467.18708,[M-H]-,20.0,test,CCC(C)n1nnc2cc(S(=O)(=O)N(C)CC(=O)NCCc3c[nH]c4ccccc34)ccc21 +547850,CCC(C)n1nnc2cc(S(=O)(=O)N(C)CC(=O)NCCc3c[nH]c4ccccc34)ccc21,513.19256,[M+FA]-,20.0,test,CCC(C)n1nnc2cc(S(=O)(=O)N(C)CC(=O)NCCc3c[nH]c4ccccc34)ccc21 +547851,CCC(C)n1nnc2cc(S(=O)(=O)N(C)CC(=O)NCCc3c[nH]c4ccccc34)ccc21,513.19256,[M+FA]-,20.0,test,CCC(C)n1nnc2cc(S(=O)(=O)N(C)CC(=O)NCCc3c[nH]c4ccccc34)ccc21 +547852,CCC(C)n1nnc2cc(S(=O)(=O)N(C)CC(=O)NCCc3c[nH]c4ccccc34)ccc21,513.19256,[M+FA]-,60.0,test,CCC(C)n1nnc2cc(S(=O)(=O)N(C)CC(=O)NCCc3c[nH]c4ccccc34)ccc21 +547853,CCC(C)n1nnc2cc(S(=O)(=O)N(C)CC(=O)NCCc3c[nH]c4ccccc34)ccc21,513.19256,[M+FA]-,15.0,test,CCC(C)n1nnc2cc(S(=O)(=O)N(C)CC(=O)NCCc3c[nH]c4ccccc34)ccc21 +547854,CCC(C)n1nnc2cc(S(=O)(=O)N(C)CC(=O)NCCc3c[nH]c4ccccc34)ccc21,513.19256,[M+FA]-,20.0,test,CCC(C)n1nnc2cc(S(=O)(=O)N(C)CC(=O)NCCc3c[nH]c4ccccc34)ccc21 +547855,CCC(C)n1nnc2cc(S(=O)(=O)N(C)CC(=O)NCCc3c[nH]c4ccccc34)ccc21,469.20164,[M+H]+,20.0,test,CCC(C)n1nnc2cc(S(=O)(=O)N(C)CC(=O)NCCc3c[nH]c4ccccc34)ccc21 +547856,CCC(C)n1nnc2cc(S(=O)(=O)N(C)CC(=O)NCCc3c[nH]c4ccccc34)ccc21,469.20164,[M+H]+,20.0,test,CCC(C)n1nnc2cc(S(=O)(=O)N(C)CC(=O)NCCc3c[nH]c4ccccc34)ccc21 +547857,CCC(C)n1nnc2cc(S(=O)(=O)N(C)CC(=O)NCCc3c[nH]c4ccccc34)ccc21,469.20164,[M+H]+,60.0,test,CCC(C)n1nnc2cc(S(=O)(=O)N(C)CC(=O)NCCc3c[nH]c4ccccc34)ccc21 +547858,CCC(C)n1nnc2cc(S(=O)(=O)N(C)CC(=O)NCCc3c[nH]c4ccccc34)ccc21,469.20164,[M+H]+,30.0,test,CCC(C)n1nnc2cc(S(=O)(=O)N(C)CC(=O)NCCc3c[nH]c4ccccc34)ccc21 +547859,CCC(C)n1nnc2cc(S(=O)(=O)N(C)CC(=O)NCCc3c[nH]c4ccccc34)ccc21,469.20164,[M+H]+,20.0,test,CCC(C)n1nnc2cc(S(=O)(=O)N(C)CC(=O)NCCc3c[nH]c4ccccc34)ccc21 +547860,CCC(C)n1nnc2cc(S(=O)(=O)N(C)CC(=O)NCCc3c[nH]c4ccccc34)ccc21,469.20164,[M+H]+,30.0,test,CCC(C)n1nnc2cc(S(=O)(=O)N(C)CC(=O)NCCc3c[nH]c4ccccc34)ccc21 +547861,CCC(C)n1nnc2cc(S(=O)(=O)N(C)CC(=O)NCCc3c[nH]c4ccccc34)ccc21,469.20164,[M+H]+,60.0,test,CCC(C)n1nnc2cc(S(=O)(=O)N(C)CC(=O)NCCc3c[nH]c4ccccc34)ccc21 +547862,CCC(C)n1nnc2cc(S(=O)(=O)N(C)CC(=O)NCCc3c[nH]c4ccccc34)ccc21,469.20164,[M+H]+,20.0,test,CCC(C)n1nnc2cc(S(=O)(=O)N(C)CC(=O)NCCc3c[nH]c4ccccc34)ccc21 +547863,O=C(NCCCNC(=O)Nc1cccc(C2=NCCN2)c1)Nc1cccc(C2=NCCN2)c1,483.20292,[M+Cl]-,30.0,test,O=C(NCCCNC(=O)Nc1cccc(C2=NCCN2)c1)Nc1cccc(C2=NCCN2)c1 +547864,O=C(NCCCNC(=O)Nc1cccc(C2=NCCN2)c1)Nc1cccc(C2=NCCN2)c1,483.20292,[M+Cl]-,30.0,test,O=C(NCCCNC(=O)Nc1cccc(C2=NCCN2)c1)Nc1cccc(C2=NCCN2)c1 +547865,O=C(NCCCNC(=O)Nc1cccc(C2=NCCN2)c1)Nc1cccc(C2=NCCN2)c1,493.23172,[M+FA]-,15.0,test,O=C(NCCCNC(=O)Nc1cccc(C2=NCCN2)c1)Nc1cccc(C2=NCCN2)c1 +547866,O=C(NCCCNC(=O)Nc1cccc(C2=NCCN2)c1)Nc1cccc(C2=NCCN2)c1,493.23172,[M+FA]-,15.0,test,O=C(NCCCNC(=O)Nc1cccc(C2=NCCN2)c1)Nc1cccc(C2=NCCN2)c1 +547867,O=C(NCCCNC(=O)Nc1cccc(C2=NCCN2)c1)Nc1cccc(C2=NCCN2)c1,493.23172,[M+FA]-,20.0,test,O=C(NCCCNC(=O)Nc1cccc(C2=NCCN2)c1)Nc1cccc(C2=NCCN2)c1 +547868,O=C(NCCCNC(=O)Nc1cccc(C2=NCCN2)c1)Nc1cccc(C2=NCCN2)c1,493.23172,[M+FA]-,15.0,test,O=C(NCCCNC(=O)Nc1cccc(C2=NCCN2)c1)Nc1cccc(C2=NCCN2)c1 +547869,O=C(NCCCNC(=O)Nc1cccc(C2=NCCN2)c1)Nc1cccc(C2=NCCN2)c1,449.2408,[M+H]+,20.0,test,O=C(NCCCNC(=O)Nc1cccc(C2=NCCN2)c1)Nc1cccc(C2=NCCN2)c1 +547870,O=C(NCCCNC(=O)Nc1cccc(C2=NCCN2)c1)Nc1cccc(C2=NCCN2)c1,449.2408,[M+H]+,20.0,test,O=C(NCCCNC(=O)Nc1cccc(C2=NCCN2)c1)Nc1cccc(C2=NCCN2)c1 +547871,O=C(NCCCNC(=O)Nc1cccc(C2=NCCN2)c1)Nc1cccc(C2=NCCN2)c1,449.2408,[M+H]+,60.0,test,O=C(NCCCNC(=O)Nc1cccc(C2=NCCN2)c1)Nc1cccc(C2=NCCN2)c1 +547872,O=C(NCCCNC(=O)Nc1cccc(C2=NCCN2)c1)Nc1cccc(C2=NCCN2)c1,449.2408,[M+H]+,30.0,test,O=C(NCCCNC(=O)Nc1cccc(C2=NCCN2)c1)Nc1cccc(C2=NCCN2)c1 +547873,O=C(NCCCNC(=O)Nc1cccc(C2=NCCN2)c1)Nc1cccc(C2=NCCN2)c1,449.2408,[M+H]+,20.0,test,O=C(NCCCNC(=O)Nc1cccc(C2=NCCN2)c1)Nc1cccc(C2=NCCN2)c1 +547874,CCCCN1CCC(N(Cc2ccccc2)C(=O)Nc2cc(Cl)c(Cl)cc2)CC1,432.16149,[M-H]-,20.0,test,CCCCN1CCC(N(Cc2ccccc2)C(=O)Nc2ccc(Cl)c(Cl)c2)CC1 +547875,CCCCN1CCC(N(Cc2ccccc2)C(=O)Nc2cc(Cl)c(Cl)cc2)CC1,432.16149,[M-H]-,20.0,test,CCCCN1CCC(N(Cc2ccccc2)C(=O)Nc2ccc(Cl)c(Cl)c2)CC1 +547876,CCCCN1CCC(N(Cc2ccccc2)C(=O)Nc2cc(Cl)c(Cl)cc2)CC1,432.16149,[M-H]-,60.0,test,CCCCN1CCC(N(Cc2ccccc2)C(=O)Nc2ccc(Cl)c(Cl)c2)CC1 +547877,CCCCN1CCC(N(Cc2ccccc2)C(=O)Nc2cc(Cl)c(Cl)cc2)CC1,432.16149,[M-H]-,30.0,test,CCCCN1CCC(N(Cc2ccccc2)C(=O)Nc2ccc(Cl)c(Cl)c2)CC1 +547878,CCCCN1CCC(N(Cc2ccccc2)C(=O)Nc2cc(Cl)c(Cl)cc2)CC1,432.16149,[M-H]-,20.0,test,CCCCN1CCC(N(Cc2ccccc2)C(=O)Nc2ccc(Cl)c(Cl)c2)CC1 +547879,CCCCN1CCC(N(Cc2ccccc2)C(=O)Nc2cc(Cl)c(Cl)cc2)CC1,432.16149,[M-H]-,60.0,test,CCCCN1CCC(N(Cc2ccccc2)C(=O)Nc2ccc(Cl)c(Cl)c2)CC1 +547880,CCCCN1CCC(N(Cc2ccccc2)C(=O)Nc2cc(Cl)c(Cl)cc2)CC1,432.16149,[M-H]-,30.0,test,CCCCN1CCC(N(Cc2ccccc2)C(=O)Nc2ccc(Cl)c(Cl)c2)CC1 +547881,CCCCN1CCC(N(Cc2ccccc2)C(=O)Nc2cc(Cl)c(Cl)cc2)CC1,432.16149,[M-H]-,20.0,test,CCCCN1CCC(N(Cc2ccccc2)C(=O)Nc2ccc(Cl)c(Cl)c2)CC1 +547882,CCCCN1CCC(N(Cc2ccccc2)C(=O)Nc2cc(Cl)c(Cl)cc2)CC1,468.13817,[M+Cl]-,20.0,test,CCCCN1CCC(N(Cc2ccccc2)C(=O)Nc2ccc(Cl)c(Cl)c2)CC1 +547883,CCCCN1CCC(N(Cc2ccccc2)C(=O)Nc2cc(Cl)c(Cl)cc2)CC1,468.13817,[M+Cl]-,20.0,test,CCCCN1CCC(N(Cc2ccccc2)C(=O)Nc2ccc(Cl)c(Cl)c2)CC1 +547884,CCCCN1CCC(N(Cc2ccccc2)C(=O)Nc2cc(Cl)c(Cl)cc2)CC1,468.13817,[M+Cl]-,60.0,test,CCCCN1CCC(N(Cc2ccccc2)C(=O)Nc2ccc(Cl)c(Cl)c2)CC1 +547885,CCCCN1CCC(N(Cc2ccccc2)C(=O)Nc2cc(Cl)c(Cl)cc2)CC1,468.13817,[M+Cl]-,15.0,test,CCCCN1CCC(N(Cc2ccccc2)C(=O)Nc2ccc(Cl)c(Cl)c2)CC1 +547886,CCCCN1CCC(N(Cc2ccccc2)C(=O)Nc2cc(Cl)c(Cl)cc2)CC1,468.13817,[M+Cl]-,20.0,test,CCCCN1CCC(N(Cc2ccccc2)C(=O)Nc2ccc(Cl)c(Cl)c2)CC1 +547887,CCCCN1CCC(N(Cc2ccccc2)C(=O)Nc2cc(Cl)c(Cl)cc2)CC1,434.17604,[M+H]+,20.0,test,CCCCN1CCC(N(Cc2ccccc2)C(=O)Nc2ccc(Cl)c(Cl)c2)CC1 +547888,CCCCN1CCC(N(Cc2ccccc2)C(=O)Nc2cc(Cl)c(Cl)cc2)CC1,434.17604,[M+H]+,20.0,test,CCCCN1CCC(N(Cc2ccccc2)C(=O)Nc2ccc(Cl)c(Cl)c2)CC1 +547889,CCCCN1CCC(N(Cc2ccccc2)C(=O)Nc2cc(Cl)c(Cl)cc2)CC1,434.17604,[M+H]+,60.0,test,CCCCN1CCC(N(Cc2ccccc2)C(=O)Nc2ccc(Cl)c(Cl)c2)CC1 +547890,CCCCN1CCC(N(Cc2ccccc2)C(=O)Nc2cc(Cl)c(Cl)cc2)CC1,434.17604,[M+H]+,30.0,test,CCCCN1CCC(N(Cc2ccccc2)C(=O)Nc2ccc(Cl)c(Cl)c2)CC1 +547891,CCCCN1CCC(N(Cc2ccccc2)C(=O)Nc2cc(Cl)c(Cl)cc2)CC1,434.17604,[M+H]+,20.0,test,CCCCN1CCC(N(Cc2ccccc2)C(=O)Nc2ccc(Cl)c(Cl)c2)CC1 +547892,CCCCN1CCC(N(Cc2ccccc2)C(=O)Nc2cc(Cl)c(Cl)cc2)CC1,434.17604,[M+H]+,60.0,test,CCCCN1CCC(N(Cc2ccccc2)C(=O)Nc2ccc(Cl)c(Cl)c2)CC1 +547893,CCCCN1CCC(N(Cc2ccccc2)C(=O)Nc2cc(Cl)c(Cl)cc2)CC1,434.17604,[M+H]+,30.0,test,CCCCN1CCC(N(Cc2ccccc2)C(=O)Nc2ccc(Cl)c(Cl)c2)CC1 +547894,CCCCN1CCC(N(Cc2ccccc2)C(=O)Nc2cc(Cl)c(Cl)cc2)CC1,434.17604,[M+H]+,20.0,test,CCCCN1CCC(N(Cc2ccccc2)C(=O)Nc2ccc(Cl)c(Cl)c2)CC1 +547895,CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C,405.18271,[M+H]+,20.0,test,CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C +547896,CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C,405.18271,[M+H]+,20.0,test,CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C +547897,CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C,405.18271,[M+H]+,60.0,test,CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C +547898,CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C,405.18271,[M+H]+,30.0,test,CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C +547899,CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C,405.18271,[M+H]+,20.0,test,CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C +547900,CCOc1ccc(N2CC(CNC(=O)NCc3ccc(OC)c(OC)c3)CC2=O)cc1,472.20892,[M+FA]-,20.0,test,CCOc1ccc(N2CC(CNC(=O)NCc3ccc(OC)c(OC)c3)CC2=O)cc1 +547901,CCOc1ccc(N2CC(CNC(=O)NCc3ccc(OC)c(OC)c3)CC2=O)cc1,472.20892,[M+FA]-,20.0,test,CCOc1ccc(N2CC(CNC(=O)NCc3ccc(OC)c(OC)c3)CC2=O)cc1 +547902,CCOc1ccc(N2CC(CNC(=O)NCc3ccc(OC)c(OC)c3)CC2=O)cc1,472.20892,[M+FA]-,60.0,test,CCOc1ccc(N2CC(CNC(=O)NCc3ccc(OC)c(OC)c3)CC2=O)cc1 +547903,CCOc1ccc(N2CC(CNC(=O)NCc3ccc(OC)c(OC)c3)CC2=O)cc1,472.20892,[M+FA]-,15.0,test,CCOc1ccc(N2CC(CNC(=O)NCc3ccc(OC)c(OC)c3)CC2=O)cc1 +547904,CCOc1ccc(N2CC(CNC(=O)NCc3ccc(OC)c(OC)c3)CC2=O)cc1,472.20892,[M+FA]-,20.0,test,CCOc1ccc(N2CC(CNC(=O)NCc3ccc(OC)c(OC)c3)CC2=O)cc1 +547905,CCOc1ccc(N2CC(CNC(=O)NCc3ccc(OC)c(OC)c3)CC2=O)cc1,472.20892,[M+FA]-,20.0,test,CCOc1ccc(N2CC(CNC(=O)NCc3ccc(OC)c(OC)c3)CC2=O)cc1 +547906,CCOc1ccc(N2CC(CNC(=O)NCc3ccc(OC)c(OC)c3)CC2=O)cc1,472.20892,[M+FA]-,60.0,test,CCOc1ccc(N2CC(CNC(=O)NCc3ccc(OC)c(OC)c3)CC2=O)cc1 +547907,CCOc1ccc(N2CC(CNC(=O)NCc3ccc(OC)c(OC)c3)CC2=O)cc1,472.20892,[M+FA]-,15.0,test,CCOc1ccc(N2CC(CNC(=O)NCc3ccc(OC)c(OC)c3)CC2=O)cc1 +547908,CCOc1ccc(N2CC(CNC(=O)NCc3ccc(OC)c(OC)c3)CC2=O)cc1,428.218,[M+H]+,20.0,test,CCOc1ccc(N2CC(CNC(=O)NCc3ccc(OC)c(OC)c3)CC2=O)cc1 +547909,CCOc1ccc(N2CC(CNC(=O)NCc3ccc(OC)c(OC)c3)CC2=O)cc1,428.218,[M+H]+,20.0,test,CCOc1ccc(N2CC(CNC(=O)NCc3ccc(OC)c(OC)c3)CC2=O)cc1 +547910,CCOc1ccc(N2CC(CNC(=O)NCc3ccc(OC)c(OC)c3)CC2=O)cc1,428.218,[M+H]+,60.0,test,CCOc1ccc(N2CC(CNC(=O)NCc3ccc(OC)c(OC)c3)CC2=O)cc1 +547911,CCOc1ccc(N2CC(CNC(=O)NCc3ccc(OC)c(OC)c3)CC2=O)cc1,428.218,[M+H]+,15.0,test,CCOc1ccc(N2CC(CNC(=O)NCc3ccc(OC)c(OC)c3)CC2=O)cc1 +547912,CCOc1ccc(N2CC(CNC(=O)NCc3ccc(OC)c(OC)c3)CC2=O)cc1,428.218,[M+H]+,20.0,test,CCOc1ccc(N2CC(CNC(=O)NCc3ccc(OC)c(OC)c3)CC2=O)cc1 +547913,CCOc1ccc(N2CC(CNC(=O)NCc3ccc(OC)c(OC)c3)CC2=O)cc1,428.218,[M+H]+,20.0,test,CCOc1ccc(N2CC(CNC(=O)NCc3ccc(OC)c(OC)c3)CC2=O)cc1 +547914,CCOc1ccc(N2CC(CNC(=O)NCc3ccc(OC)c(OC)c3)CC2=O)cc1,428.218,[M+H]+,60.0,test,CCOc1ccc(N2CC(CNC(=O)NCc3ccc(OC)c(OC)c3)CC2=O)cc1 +547915,CCN(c1cc(Br)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1,476.15433,[M+H]+,20.0,test,CCN(c1cc(Br)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1 +547916,CCN(c1cc(Br)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1,476.15433,[M+H]+,20.0,test,CCN(c1cc(Br)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1 +547917,CCN(c1cc(Br)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1,476.15433,[M+H]+,60.0,test,CCN(c1cc(Br)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1 +547918,CCN(c1cc(Br)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1,476.15433,[M+H]+,30.0,test,CCN(c1cc(Br)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1 +547919,CCN(c1cc(Br)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1,476.15433,[M+H]+,20.0,test,CCN(c1cc(Br)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1 +547920,CN=S1(=O)CCCC2(CCCN2C(=O)CCCc2cc3ccccc3cc2)C1,399.21008,[M+H]+,20.0,test,CN=S1(=O)CCCC2(CCCN2C(=O)CCCc2ccc3ccccc3c2)C1 +547921,CN=S1(=O)CCCC2(CCCN2C(=O)CCCc2cc3ccccc3cc2)C1,399.21008,[M+H]+,20.0,test,CN=S1(=O)CCCC2(CCCN2C(=O)CCCc2ccc3ccccc3c2)C1 +547922,CN=S1(=O)CCCC2(CCCN2C(=O)CCCc2cc3ccccc3cc2)C1,399.21008,[M+H]+,60.0,test,CN=S1(=O)CCCC2(CCCN2C(=O)CCCc2ccc3ccccc3c2)C1 +547923,CN=S1(=O)CCCC2(CCCN2C(=O)CCCc2cc3ccccc3cc2)C1,399.21008,[M+H]+,30.0,test,CN=S1(=O)CCCC2(CCCN2C(=O)CCCc2ccc3ccccc3c2)C1 +547924,CN=S1(=O)CCCC2(CCCN2C(=O)CCCc2cc3ccccc3cc2)C1,399.21008,[M+H]+,20.0,test,CN=S1(=O)CCCC2(CCCN2C(=O)CCCc2ccc3ccccc3c2)C1 +547925,CN=S1(=O)CCCC2(CCCN2C(=O)CCCc2cc3ccccc3cc2)C1,399.21008,[M+H]+,60.0,test,CN=S1(=O)CCCC2(CCCN2C(=O)CCCc2ccc3ccccc3c2)C1 +547926,CN=S1(=O)CCCC2(CCCN2C(=O)CCCc2cc3ccccc3cc2)C1,399.21008,[M+H]+,30.0,test,CN=S1(=O)CCCC2(CCCN2C(=O)CCCc2ccc3ccccc3c2)C1 +547927,CN=S1(=O)CCCC2(CCCN2C(=O)CCCc2cc3ccccc3cc2)C1,399.21008,[M+H]+,20.0,test,CN=S1(=O)CCCC2(CCCN2C(=O)CCCc2ccc3ccccc3c2)C1 +547928,Cc1cc(=O)n(CC(=O)N2CCC(COc3ccc4nc(C(C)(C)C)cn4n3)CC2)cn1,439.24521,[M+H]+,20.0,test,Cc1cc(=O)n(CC(=O)N2CCC(COc3ccc4nc(C(C)(C)C)cn4n3)CC2)cn1 +547929,Cc1cc(=O)n(CC(=O)N2CCC(COc3ccc4nc(C(C)(C)C)cn4n3)CC2)cn1,439.24521,[M+H]+,20.0,test,Cc1cc(=O)n(CC(=O)N2CCC(COc3ccc4nc(C(C)(C)C)cn4n3)CC2)cn1 +547930,Cc1cc(=O)n(CC(=O)N2CCC(COc3ccc4nc(C(C)(C)C)cn4n3)CC2)cn1,439.24521,[M+H]+,45.0,test,Cc1cc(=O)n(CC(=O)N2CCC(COc3ccc4nc(C(C)(C)C)cn4n3)CC2)cn1 +547931,Cc1cc(=O)n(CC(=O)N2CCC(COc3ccc4nc(C(C)(C)C)cn4n3)CC2)cn1,439.24521,[M+H]+,60.0,test,Cc1cc(=O)n(CC(=O)N2CCC(COc3ccc4nc(C(C)(C)C)cn4n3)CC2)cn1 +547932,Cc1cc(=O)n(CC(=O)N2CCC(COc3ccc4nc(C(C)(C)C)cn4n3)CC2)cn1,439.24521,[M+H]+,20.0,test,Cc1cc(=O)n(CC(=O)N2CCC(COc3ccc4nc(C(C)(C)C)cn4n3)CC2)cn1 +547933,CN(C)C(=O)c1cc2cnc(Nc3ncc(N4CCNCC4)cc3)nc2n1C1CCCC1,435.26153,[M+H]+,20.0,test,CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1 +547934,CN(C)C(=O)c1cc2cnc(Nc3ncc(N4CCNCC4)cc3)nc2n1C1CCCC1,435.26153,[M+H]+,20.0,test,CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1 +547935,CN(C)C(=O)c1cc2cnc(Nc3ncc(N4CCNCC4)cc3)nc2n1C1CCCC1,435.26153,[M+H]+,60.0,test,CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1 +547936,CN(C)C(=O)c1cc2cnc(Nc3ncc(N4CCNCC4)cc3)nc2n1C1CCCC1,435.26153,[M+H]+,20.0,test,CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1 +547937,CN(C)C(=O)c1cc2cnc(Nc3ncc(N4CCNCC4)cc3)nc2n1C1CCCC1,435.26153,[M+H]+,45.0,test,CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1 +547938,CN(C)C(=O)c1cc2cnc(Nc3ncc(N4CCNCC4)cc3)nc2n1C1CCCC1,435.26153,[M+H]+,45.0,test,CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1 +547939,CN(C)C(=O)c1cc2cnc(Nc3ncc(N4CCNCC4)cc3)nc2n1C1CCCC1,435.26153,[M+H]+,45.0,test,CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1 +547940,CN(C)C(=O)c1cc2cnc(Nc3ncc(N4CCNCC4)cc3)nc2n1C1CCCC1,435.26153,[M+H]+,20.0,test,CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1 +547941,CN(C)C(=O)c1cc2cnc(Nc3ncc(N4CCNCC4)cc3)nc2n1C1CCCC1,435.26153,[M+H]+,60.0,test,CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1 +547942,CN(C)C(=O)c1cc2cnc(Nc3ncc(N4CCNCC4)cc3)nc2n1C1CCCC1,435.26153,[M+H]+,45.0,test,CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1 +547943,CN(C)C(=O)c1cc2cnc(Nc3ncc(N4CCNCC4)cc3)nc2n1C1CCCC1,435.26153,[M+H]+,20.0,test,CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1 +547944,CN(C)C(=O)c1cc2cnc(Nc3ncc(N4CCNCC4)cc3)nc2n1C1CCCC1,435.26153,[M+H]+,20.0,test,CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1 +547945,CN(C)C(=O)c1cc2cnc(Nc3ncc(N4CCNCC4)cc3)nc2n1C1CCCC1,435.26153,[M+H]+,60.0,test,CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1 +547946,CN(C)C(=O)c1cc2cnc(Nc3ncc(N4CCNCC4)cc3)nc2n1C1CCCC1,435.26153,[M+H]+,45.0,test,CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1 +547947,CN(C)C(=O)c1cc2cnc(Nc3ncc(N4CCNCC4)cc3)nc2n1C1CCCC1,435.26153,[M+H]+,20.0,test,CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1 +547948,CN(C)C(=O)c1cc2cnc(Nc3ncc(N4CCNCC4)cc3)nc2n1C1CCCC1,435.26153,[M+H]+,20.0,test,CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1 +547949,CN(C)C(=O)c1cc2cnc(Nc3ncc(N4CCNCC4)cc3)nc2n1C1CCCC1,435.26153,[M+H]+,60.0,test,CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1 +547950,CN(C)C(=O)c1cc2cnc(Nc3ncc(N4CCNCC4)cc3)nc2n1C1CCCC1,435.26153,[M+H]+,20.0,test,CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1 +547951,CN(C)C(=O)c1cc2cnc(Nc3ncc(N4CCNCC4)cc3)nc2n1C1CCCC1,435.26153,[M+H]+,45.0,test,CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1 +547952,CN(C)C(=O)c1cc2cnc(Nc3ncc(N4CCNCC4)cc3)nc2n1C1CCCC1,435.26153,[M+H]+,20.0,test,CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1 +547953,CN(C)C(=O)c1cc2cnc(Nc3ncc(N4CCNCC4)cc3)nc2n1C1CCCC1,435.26153,[M+H]+,20.0,test,CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1 +547954,CN(C)C(=O)c1cc2cnc(Nc3ncc(N4CCNCC4)cc3)nc2n1C1CCCC1,435.26153,[M+H]+,60.0,test,CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1 +547955,CN(C)C(=O)c1cc2cnc(Nc3ncc(N4CCNCC4)cc3)nc2n1C1CCCC1,435.26153,[M+H]+,20.0,test,CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1 +547956,CN(C)C(=O)c1cc2cnc(Nc3ncc(N4CCNCC4)cc3)nc2n1C1CCCC1,435.26153,[M+H]+,45.0,test,CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1 +547957,CN(C)C(=O)c1cc2cnc(Nc3ncc(N4CCNCC4)cc3)nc2n1C1CCCC1,435.26153,[M+H]+,60.0,test,CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1 +547958,CN(C)C(=O)c1cc2cnc(Nc3ncc(N4CCNCC4)cc3)nc2n1C1CCCC1,435.26153,[M+H]+,20.0,test,CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1 +547959,CN(C)C(=O)c1cc2cnc(Nc3ncc(N4CCNCC4)cc3)nc2n1C1CCCC1,435.26153,[M+H]+,45.0,test,CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1 +547960,CN(C)C(=O)c1cc2cnc(Nc3ncc(N4CCNCC4)cc3)nc2n1C1CCCC1,435.26153,[M+H]+,20.0,test,CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1 +547961,CN(C)C(=O)c1cc2cnc(Nc3ncc(N4CCNCC4)cc3)nc2n1C1CCCC1,435.26153,[M+H]+,20.0,test,CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1 +547962,CN(C)C(=O)c1cc2cnc(Nc3ncc(N4CCNCC4)cc3)nc2n1C1CCCC1,435.26153,[M+H]+,60.0,test,CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1 +547963,CN(C)C(=O)c1cc2cnc(Nc3ncc(N4CCNCC4)cc3)nc2n1C1CCCC1,435.26153,[M+H]+,20.0,test,CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1 +547964,CN(C)C(=O)c1cc2cnc(Nc3ncc(N4CCNCC4)cc3)nc2n1C1CCCC1,435.26153,[M+H]+,45.0,test,CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1 +547965,CN(C)C(=O)c1cc2cnc(Nc3ncc(N4CCNCC4)cc3)nc2n1C1CCCC1,435.26153,[M+H]+,60.0,test,CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1 +547966,CN(C)C(=O)c1cc2cnc(Nc3ncc(N4CCNCC4)cc3)nc2n1C1CCCC1,435.26153,[M+H]+,20.0,test,CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1 +547967,CN(C)C(=O)c1cc2cnc(Nc3ncc(N4CCNCC4)cc3)nc2n1C1CCCC1,435.26153,[M+H]+,45.0,test,CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1 +547968,CN(C)C(=O)c1cc2cnc(Nc3ncc(N4CCNCC4)cc3)nc2n1C1CCCC1,435.26153,[M+H]+,20.0,test,CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1 +547969,CN(C)C(=O)c1cc2cnc(Nc3ncc(N4CCNCC4)cc3)nc2n1C1CCCC1,435.26153,[M+H]+,20.0,test,CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1 +547970,CN(C)C(=O)c1cc2cnc(Nc3ncc(N4CCNCC4)cc3)nc2n1C1CCCC1,435.26153,[M+H]+,60.0,test,CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1 +547971,CN(C)C(=O)c1cc2cnc(Nc3ncc(N4CCNCC4)cc3)nc2n1C1CCCC1,435.26153,[M+H]+,20.0,test,CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1 +547972,CN(C)C(=O)c1cc2cnc(Nc3ncc(N4CCNCC4)cc3)nc2n1C1CCCC1,435.26153,[M+H]+,45.0,test,CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1 +547973,CN(C)C(=O)c1cc2cnc(Nc3ncc(N4CCNCC4)cc3)nc2n1C1CCCC1,435.26153,[M+H]+,60.0,test,CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1 +547974,CN(C)C(=O)c1cc2cnc(Nc3ncc(N4CCNCC4)cc3)nc2n1C1CCCC1,435.26153,[M+H]+,20.0,test,CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1 +547975,CN(C)C(=O)c1cc2cnc(Nc3ncc(N4CCNCC4)cc3)nc2n1C1CCCC1,435.26153,[M+H]+,45.0,test,CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1 +547976,CN(C)C(=O)c1cc2cnc(Nc3ncc(N4CCNCC4)cc3)nc2n1C1CCCC1,435.26153,[M+H]+,20.0,test,CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1 +547977,CN(C)C(=O)c1cc2cnc(Nc3ncc(N4CCNCC4)cc3)nc2n1C1CCCC1,435.26153,[M+H]+,20.0,test,CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1 +547978,CN(C)C(=O)c1cc2cnc(Nc3ncc(N4CCNCC4)cc3)nc2n1C1CCCC1,435.26153,[M+H]+,60.0,test,CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1 +547979,CN(C)C(=O)c1cc2cnc(Nc3ncc(N4CCNCC4)cc3)nc2n1C1CCCC1,435.26153,[M+H]+,20.0,test,CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1 +547980,CN(C)C(=O)c1cc2cnc(Nc3ncc(N4CCNCC4)cc3)nc2n1C1CCCC1,435.26153,[M+H]+,45.0,test,CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1 +547981,CN(C)C(=O)c1cc2cnc(Nc3ncc(N4CCNCC4)cc3)nc2n1C1CCCC1,435.26153,[M+H]+,60.0,test,CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1 +547982,CN(C)C(=O)c1cc2cnc(Nc3ncc(N4CCNCC4)cc3)nc2n1C1CCCC1,435.26153,[M+H]+,20.0,test,CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1 +547983,CN(C)C(=O)c1cc2cnc(Nc3ncc(N4CCNCC4)cc3)nc2n1C1CCCC1,435.26153,[M+H]+,45.0,test,CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1 +547984,COc1c(O)ccc(C(CO)C(OC2OC(CO)C(O)C(O)C2O)c2cc(OC)c(O)cc2)c1,527.17701,[M+FA]-,20.0,test,COc1cc(C(CO)C(OC2OC(CO)C(O)C(O)C2O)c2ccc(O)c(OC)c2)ccc1O +547985,COc1c(O)ccc(C(CO)C(OC2OC(CO)C(O)C(O)C2O)c2cc(OC)c(O)cc2)c1,527.17701,[M+FA]-,20.0,test,COc1cc(C(CO)C(OC2OC(CO)C(O)C(O)C2O)c2ccc(O)c(OC)c2)ccc1O +547986,COc1c(O)ccc(C(CO)C(OC2OC(CO)C(O)C(O)C2O)c2cc(OC)c(O)cc2)c1,527.17701,[M+FA]-,60.0,test,COc1cc(C(CO)C(OC2OC(CO)C(O)C(O)C2O)c2ccc(O)c(OC)c2)ccc1O +547987,COc1c(O)ccc(C(CO)C(OC2OC(CO)C(O)C(O)C2O)c2cc(OC)c(O)cc2)c1,527.17701,[M+FA]-,15.0,test,COc1cc(C(CO)C(OC2OC(CO)C(O)C(O)C2O)c2ccc(O)c(OC)c2)ccc1O +547988,COc1c(O)ccc(C(CO)C(OC2OC(CO)C(O)C(O)C2O)c2cc(OC)c(O)cc2)c1,527.17701,[M+FA]-,20.0,test,COc1cc(C(CO)C(OC2OC(CO)C(O)C(O)C2O)c2ccc(O)c(OC)c2)ccc1O +547989,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,401.19696,[M-H]-,20.0,test,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C +547990,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,401.19696,[M-H]-,15.0,test,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C +547991,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,401.19696,[M-H]-,20.0,test,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C +547992,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,437.17364,[M+Cl]-,20.0,test,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C +547993,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,437.17364,[M+Cl]-,15.0,test,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C +547994,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,437.17364,[M+Cl]-,20.0,test,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C +547995,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,447.20244,[M+FA]-,20.0,test,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C +547996,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,447.20244,[M+FA]-,20.0,test,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C +547997,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,447.20244,[M+FA]-,60.0,test,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C +547998,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,447.20244,[M+FA]-,15.0,test,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C +547999,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,447.20244,[M+FA]-,20.0,test,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C +548000,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,447.20244,[M+FA]-,60.0,test,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C +548001,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,447.20244,[M+FA]-,15.0,test,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C +548002,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,447.20244,[M+FA]-,20.0,test,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C +548003,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C,437.17364,[M+Cl]-,20.0,test,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C +548004,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C,437.17364,[M+Cl]-,15.0,test,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C +548005,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C,437.17364,[M+Cl]-,20.0,test,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C +548006,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C,447.20244,[M+FA]-,20.0,test,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C +548007,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C,447.20244,[M+FA]-,20.0,test,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C +548008,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C,447.20244,[M+FA]-,60.0,test,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C +548009,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C,447.20244,[M+FA]-,15.0,test,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C +548010,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C,447.20244,[M+FA]-,20.0,test,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C +548011,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C,447.20244,[M+FA]-,60.0,test,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C +548012,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C,447.20244,[M+FA]-,15.0,test,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C +548013,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C,447.20244,[M+FA]-,20.0,test,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C +548014,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C,403.21151,[M+H]+,20.0,test,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C +548015,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C,403.21151,[M+H]+,20.0,test,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C +548016,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C,403.21151,[M+H]+,60.0,test,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C +548017,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C,403.21151,[M+H]+,30.0,test,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C +548018,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C,403.21151,[M+H]+,20.0,test,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C +548019,COc1c(OC)c(O)c2c(c1)C[C@H](C)[C@H](C)Cc1cc(OC)c(OC)c(OC)c1-2,403.21151,[M+H]+,20.0,test,COc1cc2c(c(O)c1OC)-c1c(cc(OC)c(OC)c1OC)C[C@@H](C)[C@@H](C)C2 +548020,COc1c(OC)c(O)c2c(c1)C[C@H](C)[C@H](C)Cc1cc(OC)c(OC)c(OC)c1-2,403.21151,[M+H]+,20.0,test,COc1cc2c(c(O)c1OC)-c1c(cc(OC)c(OC)c1OC)C[C@@H](C)[C@@H](C)C2 +548021,COc1c(OC)c(O)c2c(c1)C[C@H](C)[C@H](C)Cc1cc(OC)c(OC)c(OC)c1-2,403.21151,[M+H]+,60.0,test,COc1cc2c(c(O)c1OC)-c1c(cc(OC)c(OC)c1OC)C[C@@H](C)[C@@H](C)C2 +548022,COc1c(OC)c(O)c2c(c1)C[C@H](C)[C@H](C)Cc1cc(OC)c(OC)c(OC)c1-2,403.21151,[M+H]+,30.0,test,COc1cc2c(c(O)c1OC)-c1c(cc(OC)c(OC)c1OC)C[C@@H](C)[C@@H](C)C2 +548023,COc1c(OC)c(O)c2c(c1)C[C@H](C)[C@H](C)Cc1cc(OC)c(OC)c(OC)c1-2,403.21151,[M+H]+,20.0,test,COc1cc2c(c(O)c1OC)-c1c(cc(OC)c(OC)c1OC)C[C@@H](C)[C@@H](C)C2 +548024,COc1c(OC)c(O)c2c(c1)C[C@H](C)[C@H](C)Cc1cc(OC)c(OC)c(OC)c1-2,403.21151,[M+H]+,60.0,test,COc1cc2c(c(O)c1OC)-c1c(cc(OC)c(OC)c1OC)C[C@@H](C)[C@@H](C)C2 +548025,COc1c(OC)c(O)c2c(c1)C[C@H](C)[C@H](C)Cc1cc(OC)c(OC)c(OC)c1-2,403.21151,[M+H]+,30.0,test,COc1cc2c(c(O)c1OC)-c1c(cc(OC)c(OC)c1OC)C[C@@H](C)[C@@H](C)C2 +548026,COc1c(OC)c(O)c2c(c1)C[C@H](C)[C@H](C)Cc1cc(OC)c(OC)c(OC)c1-2,403.21151,[M+H]+,20.0,test,COc1cc2c(c(O)c1OC)-c1c(cc(OC)c(OC)c1OC)C[C@@H](C)[C@@H](C)C2 +548027,COc1c(OC)c(O)c2c(c1)C[C@H](C)[C@H](C)Cc1cc(OC)c(OC)c(OC)c1-2,420.23806,[M+NH4]+,20.0,test,COc1cc2c(c(O)c1OC)-c1c(cc(OC)c(OC)c1OC)C[C@@H](C)[C@@H](C)C2 +548028,COc1c(OC)c(O)c2c(c1)C[C@H](C)[C@H](C)Cc1cc(OC)c(OC)c(OC)c1-2,420.23806,[M+NH4]+,20.0,test,COc1cc2c(c(O)c1OC)-c1c(cc(OC)c(OC)c1OC)C[C@@H](C)[C@@H](C)C2 +548029,COc1c(OC)c(O)c2c(c1)C[C@H](C)[C@H](C)Cc1cc(OC)c(OC)c(OC)c1-2,420.23806,[M+NH4]+,60.0,test,COc1cc2c(c(O)c1OC)-c1c(cc(OC)c(OC)c1OC)C[C@@H](C)[C@@H](C)C2 +548030,COc1c(OC)c(O)c2c(c1)C[C@H](C)[C@H](C)Cc1cc(OC)c(OC)c(OC)c1-2,420.23806,[M+NH4]+,15.0,test,COc1cc2c(c(O)c1OC)-c1c(cc(OC)c(OC)c1OC)C[C@@H](C)[C@@H](C)C2 +548031,COc1c(OC)c(O)c2c(c1)C[C@H](C)[C@H](C)Cc1cc(OC)c(OC)c(OC)c1-2,420.23806,[M+NH4]+,20.0,test,COc1cc2c(c(O)c1OC)-c1c(cc(OC)c(OC)c1OC)C[C@@H](C)[C@@H](C)C2 +548032,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,385.20095,[M+H-H2O]+,20.0,test,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C +548033,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,385.20095,[M+H-H2O]+,20.0,test,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C +548034,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,385.20095,[M+H-H2O]+,60.0,test,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C +548035,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,385.20095,[M+H-H2O]+,30.0,test,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C +548036,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,385.20095,[M+H-H2O]+,20.0,test,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C +548037,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,403.21151,[M+H]+,15.0,test,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C +548038,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,403.21151,[M+H]+,15.0,test,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C +548039,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,403.21151,[M+H]+,20.0,test,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C +548040,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,403.21151,[M+H]+,60.0,test,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C +548041,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,403.21151,[M+H]+,15.0,test,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C +548042,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C,447.20244,[M+FA]-,20.0,test,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C +548043,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C,447.20244,[M+FA]-,20.0,test,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C +548044,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C,447.20244,[M+FA]-,60.0,test,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C +548045,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C,447.20244,[M+FA]-,15.0,test,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C +548046,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C,447.20244,[M+FA]-,20.0,test,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C +548047,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,447.20244,[M+FA]-,20.0,test,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C +548048,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,447.20244,[M+FA]-,20.0,test,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C +548049,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,447.20244,[M+FA]-,60.0,test,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C +548050,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,447.20244,[M+FA]-,15.0,test,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C +548051,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,447.20244,[M+FA]-,20.0,test,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C +548052,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,447.20244,[M+FA]-,60.0,test,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C +548053,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,447.20244,[M+FA]-,15.0,test,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C +548054,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,447.20244,[M+FA]-,20.0,test,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C +548055,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,385.20095,[M+H-H2O]+,30.0,test,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C +548056,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,385.20095,[M+H-H2O]+,30.0,test,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C +548057,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,385.20095,[M+H-H2O]+,20.0,test,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C +548058,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,385.20095,[M+H-H2O]+,60.0,test,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C +548059,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,385.20095,[M+H-H2O]+,30.0,test,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C +548060,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,403.21151,[M+H]+,20.0,test,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C +548061,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,403.21151,[M+H]+,20.0,test,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C +548062,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,403.21151,[M+H]+,60.0,test,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C +548063,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,403.21151,[M+H]+,15.0,test,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C +548064,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,403.21151,[M+H]+,20.0,test,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C +548065,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,403.21151,[M+H]+,60.0,test,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C +548066,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,403.21151,[M+H]+,15.0,test,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C +548067,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,403.21151,[M+H]+,20.0,test,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C +548068,COc1c(OC)cc(CC[C@@H](O)c2cc(OCC(=O)OC(C)(C)C)ccc2)cc1,420.23806,[M+NH4]+,20.0,test,COc1ccc(CC[C@@H](O)c2cccc(OCC(=O)OC(C)(C)C)c2)cc1OC +548069,COc1c(OC)cc(CC[C@@H](O)c2cc(OCC(=O)OC(C)(C)C)ccc2)cc1,420.23806,[M+NH4]+,20.0,test,COc1ccc(CC[C@@H](O)c2cccc(OCC(=O)OC(C)(C)C)c2)cc1OC +548070,COc1c(OC)cc(CC[C@@H](O)c2cc(OCC(=O)OC(C)(C)C)ccc2)cc1,420.23806,[M+NH4]+,60.0,test,COc1ccc(CC[C@@H](O)c2cccc(OCC(=O)OC(C)(C)C)c2)cc1OC +548071,COc1c(OC)cc(CC[C@@H](O)c2cc(OCC(=O)OC(C)(C)C)ccc2)cc1,420.23806,[M+NH4]+,15.0,test,COc1ccc(CC[C@@H](O)c2cccc(OCC(=O)OC(C)(C)C)c2)cc1OC +548072,COc1c(OC)cc(CC[C@@H](O)c2cc(OCC(=O)OC(C)(C)C)ccc2)cc1,420.23806,[M+NH4]+,20.0,test,COc1ccc(CC[C@@H](O)c2cccc(OCC(=O)OC(C)(C)C)c2)cc1OC +548073,C/C=C/C=C/C=C/C(=O)OC1C=C(C=O)C(O)(C(=O)O)C2(C)CCCC(C)(C)C12,401.19696,[M-H]-,20.0,test,C/C=C/C=C/C=C/C(=O)OC1C=C(C=O)C(O)(C(=O)O)C2(C)CCCC(C)(C)C12 +548074,C/C=C/C=C/C=C/C(=O)OC1C=C(C=O)C(O)(C(=O)O)C2(C)CCCC(C)(C)C12,401.19696,[M-H]-,20.0,test,C/C=C/C=C/C=C/C(=O)OC1C=C(C=O)C(O)(C(=O)O)C2(C)CCCC(C)(C)C12 +548075,C/C=C/C=C/C=C/C(=O)OC1C=C(C=O)C(O)(C(=O)O)C2(C)CCCC(C)(C)C12,401.19696,[M-H]-,60.0,test,C/C=C/C=C/C=C/C(=O)OC1C=C(C=O)C(O)(C(=O)O)C2(C)CCCC(C)(C)C12 +548076,C/C=C/C=C/C=C/C(=O)OC1C=C(C=O)C(O)(C(=O)O)C2(C)CCCC(C)(C)C12,401.19696,[M-H]-,30.0,test,C/C=C/C=C/C=C/C(=O)OC1C=C(C=O)C(O)(C(=O)O)C2(C)CCCC(C)(C)C12 +548077,C/C=C/C=C/C=C/C(=O)OC1C=C(C=O)C(O)(C(=O)O)C2(C)CCCC(C)(C)C12,401.19696,[M-H]-,20.0,test,C/C=C/C=C/C=C/C(=O)OC1C=C(C=O)C(O)(C(=O)O)C2(C)CCCC(C)(C)C12 +548078,COc1c(C)c(=O)oc(/C=C/C=C/C=C/C(C)=C/[C@@]2(C)O[C@@H](C)[C@@](C)(O)[C@@H]2O)c1,403.21151,[M+H]+,20.0,test,COc1cc(/C=C/C=C/C=C/C(C)=C/[C@@]2(C)O[C@@H](C)[C@@](C)(O)[C@@H]2O)oc(=O)c1C +548079,COc1c(C)c(=O)oc(/C=C/C=C/C=C/C(C)=C/[C@@]2(C)O[C@@H](C)[C@@](C)(O)[C@@H]2O)c1,403.21151,[M+H]+,20.0,test,COc1cc(/C=C/C=C/C=C/C(C)=C/[C@@]2(C)O[C@@H](C)[C@@](C)(O)[C@@H]2O)oc(=O)c1C +548080,COc1c(C)c(=O)oc(/C=C/C=C/C=C/C(C)=C/[C@@]2(C)O[C@@H](C)[C@@](C)(O)[C@@H]2O)c1,403.21151,[M+H]+,60.0,test,COc1cc(/C=C/C=C/C=C/C(C)=C/[C@@]2(C)O[C@@H](C)[C@@](C)(O)[C@@H]2O)oc(=O)c1C +548081,COc1c(C)c(=O)oc(/C=C/C=C/C=C/C(C)=C/[C@@]2(C)O[C@@H](C)[C@@](C)(O)[C@@H]2O)c1,403.21151,[M+H]+,30.0,test,COc1cc(/C=C/C=C/C=C/C(C)=C/[C@@]2(C)O[C@@H](C)[C@@](C)(O)[C@@H]2O)oc(=O)c1C +548082,COc1c(C)c(=O)oc(/C=C/C=C/C=C/C(C)=C/[C@@]2(C)O[C@@H](C)[C@@](C)(O)[C@@H]2O)c1,403.21151,[M+H]+,20.0,test,COc1cc(/C=C/C=C/C=C/C(C)=C/[C@@]2(C)O[C@@H](C)[C@@](C)(O)[C@@H]2O)oc(=O)c1C +548083,COc1ccc(CC[C@@H](O)c2cccc(OCC(=O)OC(C)(C)C)c2)cc1OC,420.23806,[M+NH4]+,20.0,test,COc1ccc(CC[C@@H](O)c2cccc(OCC(=O)OC(C)(C)C)c2)cc1OC +548084,COc1ccc(CC[C@@H](O)c2cccc(OCC(=O)OC(C)(C)C)c2)cc1OC,420.23806,[M+NH4]+,20.0,test,COc1ccc(CC[C@@H](O)c2cccc(OCC(=O)OC(C)(C)C)c2)cc1OC +548085,COc1ccc(CC[C@@H](O)c2cccc(OCC(=O)OC(C)(C)C)c2)cc1OC,420.23806,[M+NH4]+,60.0,test,COc1ccc(CC[C@@H](O)c2cccc(OCC(=O)OC(C)(C)C)c2)cc1OC +548086,COc1ccc(CC[C@@H](O)c2cccc(OCC(=O)OC(C)(C)C)c2)cc1OC,420.23806,[M+NH4]+,15.0,test,COc1ccc(CC[C@@H](O)c2cccc(OCC(=O)OC(C)(C)C)c2)cc1OC +548087,COc1ccc(CC[C@@H](O)c2cccc(OCC(=O)OC(C)(C)C)c2)cc1OC,420.23806,[M+NH4]+,20.0,test,COc1ccc(CC[C@@H](O)c2cccc(OCC(=O)OC(C)(C)C)c2)cc1OC +548088,C/C(=C\Cc1c(O)c(C=O)c(C)c(Cl)c1O)C(O)CC1(C)C(C)CCC(=O)C1C,421.17873,[M-H]-,20.0,test,C/C(=C\Cc1c(O)c(Cl)c(C)c(C=O)c1O)C(O)CC1(C)C(C)CCC(=O)C1C +548089,C/C(=C\Cc1c(O)c(C=O)c(C)c(Cl)c1O)C(O)CC1(C)C(C)CCC(=O)C1C,421.17873,[M-H]-,20.0,test,C/C(=C\Cc1c(O)c(Cl)c(C)c(C=O)c1O)C(O)CC1(C)C(C)CCC(=O)C1C +548090,C/C(=C\Cc1c(O)c(C=O)c(C)c(Cl)c1O)C(O)CC1(C)C(C)CCC(=O)C1C,421.17873,[M-H]-,60.0,test,C/C(=C\Cc1c(O)c(Cl)c(C)c(C=O)c1O)C(O)CC1(C)C(C)CCC(=O)C1C +548091,C/C(=C\Cc1c(O)c(C=O)c(C)c(Cl)c1O)C(O)CC1(C)C(C)CCC(=O)C1C,421.17873,[M-H]-,20.0,test,C/C(=C\Cc1c(O)c(Cl)c(C)c(C=O)c1O)C(O)CC1(C)C(C)CCC(=O)C1C +548092,C/C(=C\Cc1c(O)c(C=O)c(C)c(Cl)c1O)C(O)CC1(C)C(C)CCC(=O)C1C,421.17873,[M-H]-,45.0,test,C/C(=C\Cc1c(O)c(Cl)c(C)c(C=O)c1O)C(O)CC1(C)C(C)CCC(=O)C1C +548093,C/C(=C\Cc1c(O)c(C=O)c(C)c(Cl)c1O)C(O)CC1(C)C(C)CCC(=O)C1C,421.17873,[M-H]-,60.0,test,C/C(=C\Cc1c(O)c(Cl)c(C)c(C=O)c1O)C(O)CC1(C)C(C)CCC(=O)C1C +548094,C/C(=C\Cc1c(O)c(C=O)c(C)c(Cl)c1O)C(O)CC1(C)C(C)CCC(=O)C1C,421.17873,[M-H]-,20.0,test,C/C(=C\Cc1c(O)c(Cl)c(C)c(C=O)c1O)C(O)CC1(C)C(C)CCC(=O)C1C +548095,C/C(=C\Cc1c(O)c(C=O)c(C)c(Cl)c1O)C(O)CC1(C)C(C)CCC(=O)C1C,421.17873,[M-H]-,45.0,test,C/C(=C\Cc1c(O)c(Cl)c(C)c(C=O)c1O)C(O)CC1(C)C(C)CCC(=O)C1C +548096,CCOC(=O)C1CCN(C(c2ccccn2)c2c(O)cc(C)n(CCOC)c2=O)CC1,430.23365,[M+H]+,30.0,test,CCOC(=O)C1CCN(C(c2ccccn2)c2c(O)cc(C)n(CCOC)c2=O)CC1 +548097,CCOC(=O)C1CCN(C(c2ccccn2)c2c(O)cc(C)n(CCOC)c2=O)CC1,430.23365,[M+H]+,30.0,test,CCOC(=O)C1CCN(C(c2ccccn2)c2c(O)cc(C)n(CCOC)c2=O)CC1 +548098,COc1ccccc1N1CCN(CCNC(=O)c2cc(OC)c(OC)c(OC)c2)CC1,474.22457,[M+FA]-,20.0,test,COc1ccccc1N1CCN(CCNC(=O)c2cc(OC)c(OC)c(OC)c2)CC1 +548099,COc1ccccc1N1CCN(CCNC(=O)c2cc(OC)c(OC)c(OC)c2)CC1,474.22457,[M+FA]-,60.0,test,COc1ccccc1N1CCN(CCNC(=O)c2cc(OC)c(OC)c(OC)c2)CC1 +548100,COc1ccccc1N1CCN(CCNC(=O)c2cc(OC)c(OC)c(OC)c2)CC1,430.23365,[M+H]+,20.0,test,COc1ccccc1N1CCN(CCNC(=O)c2cc(OC)c(OC)c(OC)c2)CC1 +548101,COc1ccccc1N1CCN(CCNC(=O)c2cc(OC)c(OC)c(OC)c2)CC1,430.23365,[M+H]+,20.0,test,COc1ccccc1N1CCN(CCNC(=O)c2cc(OC)c(OC)c(OC)c2)CC1 +548102,COc1ccccc1N1CCN(CCNC(=O)c2cc(OC)c(OC)c(OC)c2)CC1,430.23365,[M+H]+,45.0,test,COc1ccccc1N1CCN(CCNC(=O)c2cc(OC)c(OC)c(OC)c2)CC1 +548103,COc1ccccc1N1CCN(CCNC(=O)c2cc(OC)c(OC)c(OC)c2)CC1,430.23365,[M+H]+,60.0,test,COc1ccccc1N1CCN(CCNC(=O)c2cc(OC)c(OC)c(OC)c2)CC1 +548104,COc1ccccc1N1CCN(CCNC(=O)c2cc(OC)c(OC)c(OC)c2)CC1,430.23365,[M+H]+,20.0,test,COc1ccccc1N1CCN(CCNC(=O)c2cc(OC)c(OC)c(OC)c2)CC1 +548105,CCCN1CCN(C(=O)c2c(C)n(-c3nccc(-c4nc(C(C)(C)C)no4)c3)nc2)CC1,438.2612,[M+H]+,20.0,test,CCCN1CCN(C(=O)c2cnn(-c3cc(-c4nc(C(C)(C)C)no4)ccn3)c2C)CC1 +548106,CCCN1CCN(C(=O)c2c(C)n(-c3nccc(-c4nc(C(C)(C)C)no4)c3)nc2)CC1,438.2612,[M+H]+,20.0,test,CCCN1CCN(C(=O)c2cnn(-c3cc(-c4nc(C(C)(C)C)no4)ccn3)c2C)CC1 +548107,CCCN1CCN(C(=O)c2c(C)n(-c3nccc(-c4nc(C(C)(C)C)no4)c3)nc2)CC1,438.2612,[M+H]+,60.0,test,CCCN1CCN(C(=O)c2cnn(-c3cc(-c4nc(C(C)(C)C)no4)ccn3)c2C)CC1 +548108,CCCN1CCN(C(=O)c2c(C)n(-c3nccc(-c4nc(C(C)(C)C)no4)c3)nc2)CC1,438.2612,[M+H]+,30.0,test,CCCN1CCN(C(=O)c2cnn(-c3cc(-c4nc(C(C)(C)C)no4)ccn3)c2C)CC1 +548109,CCCN1CCN(C(=O)c2c(C)n(-c3nccc(-c4nc(C(C)(C)C)no4)c3)nc2)CC1,438.2612,[M+H]+,20.0,test,CCCN1CCN(C(=O)c2cnn(-c3cc(-c4nc(C(C)(C)C)no4)ccn3)c2C)CC1 +548110,CCCN1CCN(C(=O)c2c(C)n(-c3nccc(-c4nc(C(C)(C)C)no4)c3)nc2)CC1,438.2612,[M+H]+,60.0,test,CCCN1CCN(C(=O)c2cnn(-c3cc(-c4nc(C(C)(C)C)no4)ccn3)c2C)CC1 +548111,CCCN1CCN(C(=O)c2c(C)n(-c3nccc(-c4nc(C(C)(C)C)no4)c3)nc2)CC1,438.2612,[M+H]+,30.0,test,CCCN1CCN(C(=O)c2cnn(-c3cc(-c4nc(C(C)(C)C)no4)ccn3)c2C)CC1 +548112,CCCN1CCN(C(=O)c2c(C)n(-c3nccc(-c4nc(C(C)(C)C)no4)c3)nc2)CC1,438.2612,[M+H]+,20.0,test,CCCN1CCN(C(=O)c2cnn(-c3cc(-c4nc(C(C)(C)C)no4)ccn3)c2C)CC1 +548113,CN1CCN(C(=O)COc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)CC1,369.25365,[M+H]+,20.0,test,CN1CCN(C(=O)COc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)CC1 +548114,CN1CCN(C(=O)COc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)CC1,369.25365,[M+H]+,20.0,test,CN1CCN(C(=O)COc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)CC1 +548115,CN1CCN(C(=O)COc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)CC1,369.25365,[M+H]+,60.0,test,CN1CCN(C(=O)COc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)CC1 +548116,CN1CCN(C(=O)COc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)CC1,369.25365,[M+H]+,20.0,test,CN1CCN(C(=O)COc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)CC1 +548117,CN1CCN(C(=O)COc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)CC1,369.25365,[M+H]+,45.0,test,CN1CCN(C(=O)COc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)CC1 +548118,CN1CCN(C(=O)COc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)CC1,369.25365,[M+H]+,60.0,test,CN1CCN(C(=O)COc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)CC1 +548119,CN1CCN(C(=O)COc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)CC1,369.25365,[M+H]+,20.0,test,CN1CCN(C(=O)COc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)CC1 +548120,COc1c(OC)cc(CCN2CCN(CCCc3ccccc3)CC2)cc1,369.25365,[M+H]+,20.0,test,COc1ccc(CCN2CCN(CCCc3ccccc3)CC2)cc1OC +548121,COc1c(OC)cc(CCN2CCN(CCCc3ccccc3)CC2)cc1,369.25365,[M+H]+,20.0,test,COc1ccc(CCN2CCN(CCCc3ccccc3)CC2)cc1OC +548122,COc1c(OC)cc(CCN2CCN(CCCc3ccccc3)CC2)cc1,369.25365,[M+H]+,60.0,test,COc1ccc(CCN2CCN(CCCc3ccccc3)CC2)cc1OC +548123,COc1c(OC)cc(CCN2CCN(CCCc3ccccc3)CC2)cc1,369.25365,[M+H]+,20.0,test,COc1ccc(CCN2CCN(CCCc3ccccc3)CC2)cc1OC +548124,COc1c(OC)cc(CCN2CCN(CCCc3ccccc3)CC2)cc1,369.25365,[M+H]+,45.0,test,COc1ccc(CCN2CCN(CCCc3ccccc3)CC2)cc1OC +548125,COc1c(OC)cc(CCN2CCN(CCCc3ccccc3)CC2)cc1,369.25365,[M+H]+,60.0,test,COc1ccc(CCN2CCN(CCCc3ccccc3)CC2)cc1OC +548126,COc1c(OC)cc(CCN2CCN(CCCc3ccccc3)CC2)cc1,369.25365,[M+H]+,20.0,test,COc1ccc(CCN2CCN(CCCc3ccccc3)CC2)cc1OC +548127,COc1c(OC)cc(CCN2CCN(CCCc3ccccc3)CC2)cc1,369.25365,[M+H]+,45.0,test,COc1ccc(CCN2CCN(CCCc3ccccc3)CC2)cc1OC +548128,CC1CCC2C(C)(C)C(O)CCC2(C)C12Cc1c(O)cc3CN=C(N)c3c1O2,383.23402,[M-H]-,20.0,test,CC1CCC2C(C)(C)C(O)CCC2(C)C12Cc1c(O)cc3c(c1O2)C(N)=NC3 +548129,CC1CCC2C(C)(C)C(O)CCC2(C)C12Cc1c(O)cc3CN=C(N)c3c1O2,383.23402,[M-H]-,20.0,test,CC1CCC2C(C)(C)C(O)CCC2(C)C12Cc1c(O)cc3c(c1O2)C(N)=NC3 +548130,CC1CCC2C(C)(C)C(O)CCC2(C)C12Cc1c(O)cc3CN=C(N)c3c1O2,383.23402,[M-H]-,60.0,test,CC1CCC2C(C)(C)C(O)CCC2(C)C12Cc1c(O)cc3c(c1O2)C(N)=NC3 +548131,CC1CCC2C(C)(C)C(O)CCC2(C)C12Cc1c(O)cc3CN=C(N)c3c1O2,383.23402,[M-H]-,20.0,test,CC1CCC2C(C)(C)C(O)CCC2(C)C12Cc1c(O)cc3c(c1O2)C(N)=NC3 +548132,CC1CCC2C(C)(C)C(O)CCC2(C)C12Cc1c(O)cc3CN=C(N)c3c1O2,383.23402,[M-H]-,60.0,test,CC1CCC2C(C)(C)C(O)CCC2(C)C12Cc1c(O)cc3c(c1O2)C(N)=NC3 +548133,CC1CCC2C(C)(C)C(O)CCC2(C)C12Cc1c(O)cc3CN=C(N)c3c1O2,383.23402,[M-H]-,20.0,test,CC1CCC2C(C)(C)C(O)CCC2(C)C12Cc1c(O)cc3c(c1O2)C(N)=NC3 +548134,CC1CCC2C(C)(C)C(O)CCC2(C)C12Cc1c(O)cc3CN=C(N)c3c1O2,429.2395,[M+FA]-,20.0,test,CC1CCC2C(C)(C)C(O)CCC2(C)C12Cc1c(O)cc3c(c1O2)C(N)=NC3 +548135,CC1CCC2C(C)(C)C(O)CCC2(C)C12Cc1c(O)cc3CN=C(N)c3c1O2,429.2395,[M+FA]-,20.0,test,CC1CCC2C(C)(C)C(O)CCC2(C)C12Cc1c(O)cc3c(c1O2)C(N)=NC3 +548136,CC1CCC2C(C)(C)C(O)CCC2(C)C12Cc1c(O)cc3CN=C(N)c3c1O2,429.2395,[M+FA]-,60.0,test,CC1CCC2C(C)(C)C(O)CCC2(C)C12Cc1c(O)cc3c(c1O2)C(N)=NC3 +548137,CC1CCC2C(C)(C)C(O)CCC2(C)C12Cc1c(O)cc3CN=C(N)c3c1O2,429.2395,[M+FA]-,15.0,test,CC1CCC2C(C)(C)C(O)CCC2(C)C12Cc1c(O)cc3c(c1O2)C(N)=NC3 +548138,CC1CCC2C(C)(C)C(O)CCC2(C)C12Cc1c(O)cc3CN=C(N)c3c1O2,429.2395,[M+FA]-,20.0,test,CC1CCC2C(C)(C)C(O)CCC2(C)C12Cc1c(O)cc3c(c1O2)C(N)=NC3 +548139,CC1CCC2C(C)(C)C(O)CCC2(C)C12Cc1c(O)cc3CN=C(N)c3c1O2,385.24857,[M+H]+,20.0,test,CC1CCC2C(C)(C)C(O)CCC2(C)C12Cc1c(O)cc3c(c1O2)C(N)=NC3 +548140,CC1CCC2C(C)(C)C(O)CCC2(C)C12Cc1c(O)cc3CN=C(N)c3c1O2,385.24857,[M+H]+,20.0,test,CC1CCC2C(C)(C)C(O)CCC2(C)C12Cc1c(O)cc3c(c1O2)C(N)=NC3 +548141,CC1CCC2C(C)(C)C(O)CCC2(C)C12Cc1c(O)cc3CN=C(N)c3c1O2,385.24857,[M+H]+,60.0,test,CC1CCC2C(C)(C)C(O)CCC2(C)C12Cc1c(O)cc3c(c1O2)C(N)=NC3 +548142,CC1CCC2C(C)(C)C(O)CCC2(C)C12Cc1c(O)cc3CN=C(N)c3c1O2,385.24857,[M+H]+,20.0,test,CC1CCC2C(C)(C)C(O)CCC2(C)C12Cc1c(O)cc3c(c1O2)C(N)=NC3 +548143,CC1CCC2C(C)(C)C(O)CCC2(C)C12Cc1c(O)cc3CN=C(N)c3c1O2,385.24857,[M+H]+,45.0,test,CC1CCC2C(C)(C)C(O)CCC2(C)C12Cc1c(O)cc3c(c1O2)C(N)=NC3 +548144,CC1CCC2C(C)(C)C(O)CCC2(C)C12Cc1c(O)cc3CN=C(N)c3c1O2,385.24857,[M+H]+,60.0,test,CC1CCC2C(C)(C)C(O)CCC2(C)C12Cc1c(O)cc3c(c1O2)C(N)=NC3 +548145,CC1CCC2C(C)(C)C(O)CCC2(C)C12Cc1c(O)cc3CN=C(N)c3c1O2,385.24857,[M+H]+,20.0,test,CC1CCC2C(C)(C)C(O)CCC2(C)C12Cc1c(O)cc3c(c1O2)C(N)=NC3 +548146,CC1CCC2C(C)(C)C(O)CCC2(C)C12Cc1c(O)cc3CN=C(N)c3c1O2,385.24857,[M+H]+,45.0,test,CC1CCC2C(C)(C)C(O)CCC2(C)C12Cc1c(O)cc3c(c1O2)C(N)=NC3 +548147,CC(C)c1cc(Oc2ccccc2)cc(C(C)C)c1NC(S)=NC(C)(C)C,385.23081,[M+H]+,20.0,test,CC(C)c1cc(Oc2ccccc2)cc(C(C)C)c1NC(S)=NC(C)(C)C +548148,CC(C)c1cc(Oc2ccccc2)cc(C(C)C)c1NC(S)=NC(C)(C)C,385.23081,[M+H]+,20.0,test,CC(C)c1cc(Oc2ccccc2)cc(C(C)C)c1NC(S)=NC(C)(C)C +548149,CC(C)c1cc(Oc2ccccc2)cc(C(C)C)c1NC(S)=NC(C)(C)C,385.23081,[M+H]+,60.0,test,CC(C)c1cc(Oc2ccccc2)cc(C(C)C)c1NC(S)=NC(C)(C)C +548150,CC(C)c1cc(Oc2ccccc2)cc(C(C)C)c1NC(S)=NC(C)(C)C,385.23081,[M+H]+,30.0,test,CC(C)c1cc(Oc2ccccc2)cc(C(C)C)c1NC(S)=NC(C)(C)C +548151,CC(C)c1cc(Oc2ccccc2)cc(C(C)C)c1NC(S)=NC(C)(C)C,385.23081,[M+H]+,20.0,test,CC(C)c1cc(Oc2ccccc2)cc(C(C)C)c1NC(S)=NC(C)(C)C +548152,CC(C)c1cc(Oc2ccccc2)cc(C(C)C)c1NC(S)=NC(C)(C)C,385.23081,[M+H]+,60.0,test,CC(C)c1cc(Oc2ccccc2)cc(C(C)C)c1NC(S)=NC(C)(C)C +548153,CC(C)c1cc(Oc2ccccc2)cc(C(C)C)c1NC(S)=NC(C)(C)C,385.23081,[M+H]+,30.0,test,CC(C)c1cc(Oc2ccccc2)cc(C(C)C)c1NC(S)=NC(C)(C)C +548154,CC(C)c1cc(Oc2ccccc2)cc(C(C)C)c1NC(S)=NC(C)(C)C,385.23081,[M+H]+,20.0,test,CC(C)c1cc(Oc2ccccc2)cc(C(C)C)c1NC(S)=NC(C)(C)C +548155,COc1cc(/C=C/C(=O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@]2(CO)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,547.16684,[M-H]-,20.0,test,COc1cc(/C=C/C(=O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@]2(CO)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O +548156,COc1cc(/C=C/C(=O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@]2(CO)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,547.16684,[M-H]-,20.0,test,COc1cc(/C=C/C(=O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@]2(CO)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O +548157,COc1cc(/C=C/C(=O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@]2(CO)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,547.16684,[M-H]-,60.0,test,COc1cc(/C=C/C(=O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@]2(CO)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O +548158,COc1cc(/C=C/C(=O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@]2(CO)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,547.16684,[M-H]-,30.0,test,COc1cc(/C=C/C(=O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@]2(CO)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O +548159,COc1cc(/C=C/C(=O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@]2(CO)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,547.16684,[M-H]-,20.0,test,COc1cc(/C=C/C(=O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@]2(CO)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O +548160,COc1cc(/C=C/C(=O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@]2(CO)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,593.17232,[M+FA]-,20.0,test,COc1cc(/C=C/C(=O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@]2(CO)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O +548161,COc1cc(/C=C/C(=O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@]2(CO)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,593.17232,[M+FA]-,20.0,test,COc1cc(/C=C/C(=O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@]2(CO)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O +548162,COc1cc(/C=C/C(=O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@]2(CO)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,593.17232,[M+FA]-,60.0,test,COc1cc(/C=C/C(=O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@]2(CO)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O +548163,COc1cc(/C=C/C(=O)OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O,566.20794,[M+NH4]+,20.0,test,COc1cc(/C=C/C(=O)OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O +548164,COc1cc(/C=C/C(=O)OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O,566.20794,[M+NH4]+,20.0,test,COc1cc(/C=C/C(=O)OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O +548165,COc1cc(/C=C/C(=O)OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O,566.20794,[M+NH4]+,60.0,test,COc1cc(/C=C/C(=O)OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O +548166,COc1cc(/C=C/C(=O)OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O,566.20794,[M+NH4]+,15.0,test,COc1cc(/C=C/C(=O)OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O +548167,COc1cc(/C=C/C(=O)OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O,566.20794,[M+NH4]+,20.0,test,COc1cc(/C=C/C(=O)OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O +548168,COc1cc(/C=C/C(=O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@]2(CO)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,566.20794,[M+NH4]+,20.0,test,COc1cc(/C=C/C(=O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@]2(CO)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O +548169,COc1cc(/C=C/C(=O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@]2(CO)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,566.20794,[M+NH4]+,20.0,test,COc1cc(/C=C/C(=O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@]2(CO)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O +548170,COc1cc(/C=C/C(=O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@]2(CO)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,566.20794,[M+NH4]+,60.0,test,COc1cc(/C=C/C(=O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@]2(CO)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O +548171,COc1cc(/C=C/C(=O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@]2(CO)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,566.20794,[M+NH4]+,15.0,test,COc1cc(/C=C/C(=O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@]2(CO)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O +548172,COc1cc(/C=C/C(=O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@]2(CO)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,566.20794,[M+NH4]+,20.0,test,COc1cc(/C=C/C(=O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@]2(CO)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O +548173,COc1cc(/C=C/C(=O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@]2(CO)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,547.16684,[M-H]-,20.0,test,COc1cc(/C=C/C(=O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@]2(CO)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O +548174,COc1cc(/C=C/C(=O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@]2(CO)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,547.16684,[M-H]-,20.0,test,COc1cc(/C=C/C(=O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@]2(CO)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O +548175,COc1cc(/C=C/C(=O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@]2(CO)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,547.16684,[M-H]-,60.0,test,COc1cc(/C=C/C(=O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@]2(CO)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O +548176,COc1cc(/C=C/C(=O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@]2(CO)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,547.16684,[M-H]-,30.0,test,COc1cc(/C=C/C(=O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@]2(CO)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O +548177,COc1cc(/C=C/C(=O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@]2(CO)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,547.16684,[M-H]-,20.0,test,COc1cc(/C=C/C(=O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@]2(CO)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O +548178,COc1cc(/C=C/C(=O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@]2(CO)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,583.14352,[M+Cl]-,20.0,test,COc1cc(/C=C/C(=O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@]2(CO)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O +548179,COc1cc(/C=C/C(=O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@]2(CO)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,583.14352,[M+Cl]-,20.0,test,COc1cc(/C=C/C(=O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@]2(CO)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O +548180,COc1cc(/C=C/C(=O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@]2(CO)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,583.14352,[M+Cl]-,60.0,test,COc1cc(/C=C/C(=O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@]2(CO)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O +548181,COc1cc(/C=C/C(=O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@]2(CO)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,583.14352,[M+Cl]-,20.0,test,COc1cc(/C=C/C(=O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@]2(CO)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O +548182,COc1cc(/C=C/C(=O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@]2(CO)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,593.17232,[M+FA]-,20.0,test,COc1cc(/C=C/C(=O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@]2(CO)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O +548183,COc1cc(/C=C/C(=O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@]2(CO)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,593.17232,[M+FA]-,20.0,test,COc1cc(/C=C/C(=O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@]2(CO)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O +548184,COc1cc(/C=C/C(=O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@]2(CO)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,593.17232,[M+FA]-,60.0,test,COc1cc(/C=C/C(=O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@]2(CO)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O +548185,COc1cc(/C=C/C(=O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@]2(CO)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,593.17232,[M+FA]-,15.0,test,COc1cc(/C=C/C(=O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@]2(CO)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O +548186,COc1cc(/C=C/C(=O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@]2(CO)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,593.17232,[M+FA]-,20.0,test,COc1cc(/C=C/C(=O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@]2(CO)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O +548187,C=C1C(=O)OC2CC(COC(=O)C(C)C)=C(C(C)CCCOC(C)=O)[C@@H](OC(C)=O)C12,437.21699,[M+H]+,20.0,test,C=C1C(=O)OC2CC(COC(=O)C(C)C)=C(C(C)CCCOC(C)=O)[C@@H](OC(C)=O)C12 +548188,C=C1C(=O)OC2CC(COC(=O)C(C)C)=C(C(C)CCCOC(C)=O)[C@@H](OC(C)=O)C12,437.21699,[M+H]+,20.0,test,C=C1C(=O)OC2CC(COC(=O)C(C)C)=C(C(C)CCCOC(C)=O)[C@@H](OC(C)=O)C12 +548189,C=C1C(=O)OC2CC(COC(=O)C(C)C)=C(C(C)CCCOC(C)=O)[C@@H](OC(C)=O)C12,437.21699,[M+H]+,60.0,test,C=C1C(=O)OC2CC(COC(=O)C(C)C)=C(C(C)CCCOC(C)=O)[C@@H](OC(C)=O)C12 +548190,C=C1C(=O)OC2CC(COC(=O)C(C)C)=C(C(C)CCCOC(C)=O)[C@@H](OC(C)=O)C12,437.21699,[M+H]+,30.0,test,C=C1C(=O)OC2CC(COC(=O)C(C)C)=C(C(C)CCCOC(C)=O)[C@@H](OC(C)=O)C12 +548191,C=C1C(=O)OC2CC(COC(=O)C(C)C)=C(C(C)CCCOC(C)=O)[C@@H](OC(C)=O)C12,437.21699,[M+H]+,20.0,test,C=C1C(=O)OC2CC(COC(=O)C(C)C)=C(C(C)CCCOC(C)=O)[C@@H](OC(C)=O)C12 +548192,C=C1C(=O)OC2CC(COC(=O)C(C)C)=C(C(C)CCCOC(C)=O)[C@@H](OC(C)=O)C12,454.24354,[M+NH4]+,20.0,test,C=C1C(=O)OC2CC(COC(=O)C(C)C)=C(C(C)CCCOC(C)=O)[C@@H](OC(C)=O)C12 +548193,C=C1C(=O)OC2CC(COC(=O)C(C)C)=C(C(C)CCCOC(C)=O)[C@@H](OC(C)=O)C12,454.24354,[M+NH4]+,20.0,test,C=C1C(=O)OC2CC(COC(=O)C(C)C)=C(C(C)CCCOC(C)=O)[C@@H](OC(C)=O)C12 +548194,C=C1C(=O)OC2CC(COC(=O)C(C)C)=C(C(C)CCCOC(C)=O)[C@@H](OC(C)=O)C12,454.24354,[M+NH4]+,60.0,test,C=C1C(=O)OC2CC(COC(=O)C(C)C)=C(C(C)CCCOC(C)=O)[C@@H](OC(C)=O)C12 +548195,C=C1C(=O)OC2CC(COC(=O)C(C)C)=C(C(C)CCCOC(C)=O)[C@@H](OC(C)=O)C12,454.24354,[M+NH4]+,15.0,test,C=C1C(=O)OC2CC(COC(=O)C(C)C)=C(C(C)CCCOC(C)=O)[C@@H](OC(C)=O)C12 +548196,C=C1C(=O)OC2CC(COC(=O)C(C)C)=C(C(C)CCCOC(C)=O)[C@@H](OC(C)=O)C12,454.24354,[M+NH4]+,20.0,test,C=C1C(=O)OC2CC(COC(=O)C(C)C)=C(C(C)CCCOC(C)=O)[C@@H](OC(C)=O)C12 +548197,C=C1C(=O)OC2CC(COC(=O)C(C)C)=C(C(C)CCCOC(C)=O)[C@@H](OC(C)=O)C12,454.24354,[M+NH4]+,60.0,test,C=C1C(=O)OC2CC(COC(=O)C(C)C)=C(C(C)CCCOC(C)=O)[C@@H](OC(C)=O)C12 +548198,C=C1C(=O)OC2CC(COC(=O)C(C)C)=C(C(C)CCCOC(C)=O)[C@@H](OC(C)=O)C12,454.24354,[M+NH4]+,15.0,test,C=C1C(=O)OC2CC(COC(=O)C(C)C)=C(C(C)CCCOC(C)=O)[C@@H](OC(C)=O)C12 +548199,C=C1C(=O)OC2CC(COC(=O)C(C)C)=C(C(C)CCCOC(C)=O)[C@@H](OC(C)=O)C12,454.24354,[M+NH4]+,20.0,test,C=C1C(=O)OC2CC(COC(=O)C(C)C)=C(C(C)CCCOC(C)=O)[C@@H](OC(C)=O)C12 +548200,C=C1C(=O)OC2CC(COC(=O)C(C)C)=C(C(C)CCCOC(C)=O)[C@@H](OC(C)=O)C12,459.19894,[M+Na]+,20.0,test,C=C1C(=O)OC2CC(COC(=O)C(C)C)=C(C(C)CCCOC(C)=O)[C@@H](OC(C)=O)C12 +548201,C=C1C(=O)OC2CC(COC(=O)C(C)C)=C(C(C)CCCOC(C)=O)[C@@H](OC(C)=O)C12,459.19894,[M+Na]+,20.0,test,C=C1C(=O)OC2CC(COC(=O)C(C)C)=C(C(C)CCCOC(C)=O)[C@@H](OC(C)=O)C12 +548202,C=C1C(=O)OC2CC(COC(=O)C(C)C)=C(C(C)CCCOC(C)=O)[C@@H](OC(C)=O)C12,459.19894,[M+Na]+,60.0,test,C=C1C(=O)OC2CC(COC(=O)C(C)C)=C(C(C)CCCOC(C)=O)[C@@H](OC(C)=O)C12 +548203,C=C1C(=O)OC2CC(COC(=O)C(C)C)=C(C(C)CCCOC(C)=O)[C@@H](OC(C)=O)C12,459.19894,[M+Na]+,20.0,test,C=C1C(=O)OC2CC(COC(=O)C(C)C)=C(C(C)CCCOC(C)=O)[C@@H](OC(C)=O)C12 +548204,C=C1C(=O)OC2CC(COC(=O)C(C)C)=C(C(C)CCCOC(C)=O)[C@@H](OC(C)=O)C12,459.19894,[M+Na]+,45.0,test,C=C1C(=O)OC2CC(COC(=O)C(C)C)=C(C(C)CCCOC(C)=O)[C@@H](OC(C)=O)C12 +548205,O=C(C1CCC(OCC2CCCO2)CC1)N1CCC(c2ccccc2)CC1,372.25332,[M+H]+,20.0,test,O=C(C1CCC(OCC2CCCO2)CC1)N1CCC(c2ccccc2)CC1 +548206,O=C(C1CCC(OCC2CCCO2)CC1)N1CCC(c2ccccc2)CC1,372.25332,[M+H]+,20.0,test,O=C(C1CCC(OCC2CCCO2)CC1)N1CCC(c2ccccc2)CC1 +548207,O=C(C1CCC(OCC2CCCO2)CC1)N1CCC(c2ccccc2)CC1,372.25332,[M+H]+,60.0,test,O=C(C1CCC(OCC2CCCO2)CC1)N1CCC(c2ccccc2)CC1 +548208,O=C(C1CCC(OCC2CCCO2)CC1)N1CCC(c2ccccc2)CC1,372.25332,[M+H]+,30.0,test,O=C(C1CCC(OCC2CCCO2)CC1)N1CCC(c2ccccc2)CC1 +548209,O=C(C1CCC(OCC2CCCO2)CC1)N1CCC(c2ccccc2)CC1,372.25332,[M+H]+,20.0,test,O=C(C1CCC(OCC2CCCO2)CC1)N1CCC(c2ccccc2)CC1 +548210,O=C(C1CCC(OCC2CCCO2)CC1)N1CCC(c2ccccc2)CC1,372.25332,[M+H]+,60.0,test,O=C(C1CCC(OCC2CCCO2)CC1)N1CCC(c2ccccc2)CC1 +548211,O=C(C1CCC(OCC2CCCO2)CC1)N1CCC(c2ccccc2)CC1,372.25332,[M+H]+,30.0,test,O=C(C1CCC(OCC2CCCO2)CC1)N1CCC(c2ccccc2)CC1 +548212,O=C(C1CCC(OCC2CCCO2)CC1)N1CCC(c2ccccc2)CC1,372.25332,[M+H]+,20.0,test,O=C(C1CCC(OCC2CCCO2)CC1)N1CCC(c2ccccc2)CC1 +548213,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3c(C[C@H]2C[C@H]1O)c(OCC(=O)O)ccc3,389.23335,[M-H]-,20.0,test,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O +548214,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3c(C[C@H]2C[C@H]1O)c(OCC(=O)O)ccc3,389.23335,[M-H]-,20.0,test,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O +548215,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3c(C[C@H]2C[C@H]1O)c(OCC(=O)O)ccc3,389.23335,[M-H]-,30.0,test,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O +548216,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3c(C[C@H]2C[C@H]1O)c(OCC(=O)O)ccc3,389.23335,[M-H]-,60.0,test,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O +548217,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3c(C[C@H]2C[C@H]1O)c(OCC(=O)O)ccc3,389.23335,[M-H]-,20.0,test,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O +548218,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3c(C[C@H]2C[C@H]1O)c(OCC(=O)O)ccc3,389.23335,[M-H]-,45.0,test,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O +548219,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3c(C[C@H]2C[C@H]1O)c(OCC(=O)O)ccc3,389.23335,[M-H]-,60.0,test,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O +548220,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3c(C[C@H]2C[C@H]1O)c(OCC(=O)O)ccc3,389.23335,[M-H]-,20.0,test,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O +548221,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3c(C[C@H]2C[C@H]1O)c(OCC(=O)O)ccc3,389.23335,[M-H]-,20.0,test,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O +548222,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3c(C[C@H]2C[C@H]1O)c(OCC(=O)O)ccc3,389.23335,[M-H]-,20.0,test,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O +548223,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3c(C[C@H]2C[C@H]1O)c(OCC(=O)O)ccc3,389.23335,[M-H]-,60.0,test,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O +548224,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3c(C[C@H]2C[C@H]1O)c(OCC(=O)O)ccc3,389.23335,[M-H]-,20.0,test,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O +548225,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3c(C[C@H]2C[C@H]1O)c(OCC(=O)O)ccc3,389.23335,[M-H]-,45.0,test,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O +548226,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3c(C[C@H]2C[C@H]1O)c(OCC(=O)O)ccc3,389.23335,[M-H]-,60.0,test,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O +548227,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3c(C[C@H]2C[C@H]1O)c(OCC(=O)O)ccc3,389.23335,[M-H]-,20.0,test,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O +548228,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3c(C[C@H]2C[C@H]1O)c(OCC(=O)O)ccc3,389.23335,[M-H]-,45.0,test,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O +548229,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3c(C[C@H]2C[C@H]1O)c(OCC(=O)O)ccc3,425.21003,[M+Cl]-,20.0,test,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O +548230,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3c(C[C@H]2C[C@H]1O)c(OCC(=O)O)ccc3,425.21003,[M+Cl]-,20.0,test,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O +548231,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3c(C[C@H]2C[C@H]1O)c(OCC(=O)O)ccc3,425.21003,[M+Cl]-,60.0,test,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O +548232,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3c(C[C@H]2C[C@H]1O)c(OCC(=O)O)ccc3,425.21003,[M+Cl]-,15.0,test,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O +548233,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3c(C[C@H]2C[C@H]1O)c(OCC(=O)O)ccc3,425.21003,[M+Cl]-,20.0,test,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O +548234,C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2C[C@@H](O)[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O,425.21003,[M+Cl]-,20.0,test,C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2C[C@@H](O)[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O +548235,C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2C[C@@H](O)[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O,425.21003,[M+Cl]-,20.0,test,C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2C[C@@H](O)[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O +548236,C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2C[C@@H](O)[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O,425.21003,[M+Cl]-,60.0,test,C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2C[C@@H](O)[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O +548237,C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2C[C@@H](O)[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O,425.21003,[M+Cl]-,30.0,test,C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2C[C@@H](O)[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O +548238,C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2C[C@@H](O)[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O,425.21003,[M+Cl]-,20.0,test,C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2C[C@@H](O)[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O +548239,C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2C[C@@H](O)[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O,435.23883,[M+FA]-,20.0,test,C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2C[C@@H](O)[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O +548240,C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2C[C@@H](O)[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O,435.23883,[M+FA]-,20.0,test,C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2C[C@@H](O)[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O +548241,C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2C[C@@H](O)[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O,435.23883,[M+FA]-,60.0,test,C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2C[C@@H](O)[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O +548242,C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2C[C@@H](O)[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O,435.23883,[M+FA]-,15.0,test,C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2C[C@@H](O)[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O +548243,C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2C[C@@H](O)[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O,435.23883,[M+FA]-,20.0,test,C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2C[C@@H](O)[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O +548244,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3c(C[C@H]2C[C@H]1O)c(OCC(=O)O)ccc3,355.22678,[M+H-2H2O]+,20.0,test,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O +548245,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3c(C[C@H]2C[C@H]1O)c(OCC(=O)O)ccc3,355.22678,[M+H-2H2O]+,20.0,test,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O +548246,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3c(C[C@H]2C[C@H]1O)c(OCC(=O)O)ccc3,355.22678,[M+H-2H2O]+,60.0,test,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O +548247,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3c(C[C@H]2C[C@H]1O)c(OCC(=O)O)ccc3,355.22678,[M+H-2H2O]+,30.0,test,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O +548248,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3c(C[C@H]2C[C@H]1O)c(OCC(=O)O)ccc3,355.22678,[M+H-2H2O]+,20.0,test,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O +548249,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3c(C[C@H]2C[C@H]1O)c(OCC(=O)O)ccc3,373.23734,[M+H-H2O]+,20.0,test,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O +548250,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3c(C[C@H]2C[C@H]1O)c(OCC(=O)O)ccc3,373.23734,[M+H-H2O]+,20.0,test,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O +548251,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3c(C[C@H]2C[C@H]1O)c(OCC(=O)O)ccc3,373.23734,[M+H-H2O]+,60.0,test,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O +548252,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3c(C[C@H]2C[C@H]1O)c(OCC(=O)O)ccc3,373.23734,[M+H-H2O]+,15.0,test,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O +548253,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3c(C[C@H]2C[C@H]1O)c(OCC(=O)O)ccc3,373.23734,[M+H-H2O]+,20.0,test,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O +548254,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3c(C[C@H]2C[C@H]1O)c(OCC(=O)O)ccc3,391.2479,[M+H]+,20.0,test,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O +548255,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3c(C[C@H]2C[C@H]1O)c(OCC(=O)O)ccc3,391.2479,[M+H]+,20.0,test,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O +548256,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3c(C[C@H]2C[C@H]1O)c(OCC(=O)O)ccc3,391.2479,[M+H]+,60.0,test,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O +548257,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3c(C[C@H]2C[C@H]1O)c(OCC(=O)O)ccc3,391.2479,[M+H]+,15.0,test,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O +548258,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3c(C[C@H]2C[C@H]1O)c(OCC(=O)O)ccc3,391.2479,[M+H]+,20.0,test,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O +548259,CC[C@H](C)C(=O)O[C@H]1CCC=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21,391.2479,[M+H]+,15.0,test,CC[C@H](C)C(=O)O[C@H]1CCC=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21 +548260,CC[C@H](C)C(=O)O[C@H]1CCC=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21,391.2479,[M+H]+,15.0,test,CC[C@H](C)C(=O)O[C@H]1CCC=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21 +548261,CC[C@H](C)C(=O)O[C@H]1CCC=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21,391.2479,[M+H]+,20.0,test,CC[C@H](C)C(=O)O[C@H]1CCC=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21 +548262,CC[C@H](C)C(=O)O[C@H]1CCC=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21,391.2479,[M+H]+,60.0,test,CC[C@H](C)C(=O)O[C@H]1CCC=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21 +548263,CC[C@H](C)C(=O)O[C@H]1CCC=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21,391.2479,[M+H]+,15.0,test,CC[C@H](C)C(=O)O[C@H]1CCC=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21 +548264,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3c(C[C@H]2C[C@H]1O)c(OCC(=O)O)ccc3,355.22678,[M+H-2H2O]+,20.0,test,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O +548265,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3c(C[C@H]2C[C@H]1O)c(OCC(=O)O)ccc3,355.22678,[M+H-2H2O]+,20.0,test,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O +548266,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3c(C[C@H]2C[C@H]1O)c(OCC(=O)O)ccc3,355.22678,[M+H-2H2O]+,60.0,test,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O +548267,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3c(C[C@H]2C[C@H]1O)c(OCC(=O)O)ccc3,355.22678,[M+H-2H2O]+,30.0,test,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O +548268,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3c(C[C@H]2C[C@H]1O)c(OCC(=O)O)ccc3,355.22678,[M+H-2H2O]+,20.0,test,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O +548269,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3c(C[C@H]2C[C@H]1O)c(OCC(=O)O)ccc3,355.22678,[M+H-2H2O]+,60.0,test,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O +548270,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3c(C[C@H]2C[C@H]1O)c(OCC(=O)O)ccc3,355.22678,[M+H-2H2O]+,30.0,test,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O +548271,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3c(C[C@H]2C[C@H]1O)c(OCC(=O)O)ccc3,355.22678,[M+H-2H2O]+,20.0,test,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O +548272,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3c(C[C@H]2C[C@H]1O)c(OCC(=O)O)ccc3,373.23734,[M+H-H2O]+,20.0,test,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O +548273,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3c(C[C@H]2C[C@H]1O)c(OCC(=O)O)ccc3,373.23734,[M+H-H2O]+,20.0,test,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O +548274,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3c(C[C@H]2C[C@H]1O)c(OCC(=O)O)ccc3,373.23734,[M+H-H2O]+,60.0,test,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O +548275,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3c(C[C@H]2C[C@H]1O)c(OCC(=O)O)ccc3,373.23734,[M+H-H2O]+,15.0,test,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O +548276,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3c(C[C@H]2C[C@H]1O)c(OCC(=O)O)ccc3,373.23734,[M+H-H2O]+,20.0,test,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O +548277,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3c(C[C@H]2C[C@H]1O)c(OCC(=O)O)ccc3,373.23734,[M+H-H2O]+,60.0,test,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O +548278,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3c(C[C@H]2C[C@H]1O)c(OCC(=O)O)ccc3,373.23734,[M+H-H2O]+,15.0,test,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O +548279,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3c(C[C@H]2C[C@H]1O)c(OCC(=O)O)ccc3,373.23734,[M+H-H2O]+,20.0,test,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O +548280,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3c(C[C@H]2C[C@H]1O)c(OCC(=O)O)ccc3,391.2479,[M+H]+,20.0,test,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O +548281,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3c(C[C@H]2C[C@H]1O)c(OCC(=O)O)ccc3,391.2479,[M+H]+,20.0,test,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O +548282,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3c(C[C@H]2C[C@H]1O)c(OCC(=O)O)ccc3,391.2479,[M+H]+,60.0,test,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O +548283,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3c(C[C@H]2C[C@H]1O)c(OCC(=O)O)ccc3,391.2479,[M+H]+,30.0,test,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O +548284,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3c(C[C@H]2C[C@H]1O)c(OCC(=O)O)ccc3,391.2479,[M+H]+,20.0,test,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O +548285,C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2C[C@@H](O)[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O,391.2479,[M+H]+,20.0,test,C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2C[C@@H](O)[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O +548286,C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2C[C@@H](O)[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O,391.2479,[M+H]+,20.0,test,C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2C[C@@H](O)[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O +548287,C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2C[C@@H](O)[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O,391.2479,[M+H]+,60.0,test,C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2C[C@@H](O)[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O +548288,C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2C[C@@H](O)[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O,391.2479,[M+H]+,15.0,test,C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2C[C@@H](O)[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O +548289,C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2C[C@@H](O)[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O,391.2479,[M+H]+,20.0,test,C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2C[C@@H](O)[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O +548290,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3c(C[C@H]2C[C@H]1O)c(OCC(=O)O)ccc3,389.23335,[M-H]-,20.0,test,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O +548291,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3c(C[C@H]2C[C@H]1O)c(OCC(=O)O)ccc3,389.23335,[M-H]-,20.0,test,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O +548292,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3c(C[C@H]2C[C@H]1O)c(OCC(=O)O)ccc3,389.23335,[M-H]-,60.0,test,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O +548293,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3c(C[C@H]2C[C@H]1O)c(OCC(=O)O)ccc3,389.23335,[M-H]-,20.0,test,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O +548294,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3c(C[C@H]2C[C@H]1O)c(OCC(=O)O)ccc3,389.23335,[M-H]-,45.0,test,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O +548295,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3c(C[C@H]2C[C@H]1O)c(OCC(=O)O)ccc3,389.23335,[M-H]-,60.0,test,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O +548296,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3c(C[C@H]2C[C@H]1O)c(OCC(=O)O)ccc3,389.23335,[M-H]-,20.0,test,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O +548297,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3c(C[C@H]2C[C@H]1O)c(OCC(=O)O)ccc3,389.23335,[M-H]-,45.0,test,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O +548298,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3c(C[C@H]2C[C@H]1O)c(OCC(=O)O)ccc3,389.23335,[M-H]-,20.0,test,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O +548299,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3c(C[C@H]2C[C@H]1O)c(OCC(=O)O)ccc3,389.23335,[M-H]-,20.0,test,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O +548300,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3c(C[C@H]2C[C@H]1O)c(OCC(=O)O)ccc3,389.23335,[M-H]-,60.0,test,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O +548301,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3c(C[C@H]2C[C@H]1O)c(OCC(=O)O)ccc3,389.23335,[M-H]-,30.0,test,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O +548302,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3c(C[C@H]2C[C@H]1O)c(OCC(=O)O)ccc3,389.23335,[M-H]-,20.0,test,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O +548303,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3c(C[C@H]2C[C@H]1O)c(OCC(=O)O)ccc3,389.23335,[M-H]-,45.0,test,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O +548304,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3c(C[C@H]2C[C@H]1O)c(OCC(=O)O)ccc3,389.23335,[M-H]-,60.0,test,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O +548305,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3c(C[C@H]2C[C@H]1O)c(OCC(=O)O)ccc3,389.23335,[M-H]-,20.0,test,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O +548306,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3c(C[C@H]2C[C@H]1O)c(OCC(=O)O)ccc3,355.22678,[M+H-2H2O]+,20.0,test,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O +548307,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3c(C[C@H]2C[C@H]1O)c(OCC(=O)O)ccc3,355.22678,[M+H-2H2O]+,20.0,test,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O +548308,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3c(C[C@H]2C[C@H]1O)c(OCC(=O)O)ccc3,355.22678,[M+H-2H2O]+,60.0,test,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O +548309,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3c(C[C@H]2C[C@H]1O)c(OCC(=O)O)ccc3,355.22678,[M+H-2H2O]+,30.0,test,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O +548310,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3c(C[C@H]2C[C@H]1O)c(OCC(=O)O)ccc3,355.22678,[M+H-2H2O]+,20.0,test,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O +548311,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3c(C[C@H]2C[C@H]1O)c(OCC(=O)O)ccc3,355.22678,[M+H-2H2O]+,60.0,test,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O +548312,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3c(C[C@H]2C[C@H]1O)c(OCC(=O)O)ccc3,355.22678,[M+H-2H2O]+,30.0,test,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O +548313,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3c(C[C@H]2C[C@H]1O)c(OCC(=O)O)ccc3,355.22678,[M+H-2H2O]+,20.0,test,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O +548314,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3c(C[C@H]2C[C@H]1O)c(OCC(=O)O)ccc3,373.23734,[M+H-H2O]+,20.0,test,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O +548315,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3c(C[C@H]2C[C@H]1O)c(OCC(=O)O)ccc3,373.23734,[M+H-H2O]+,20.0,test,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O +548316,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3c(C[C@H]2C[C@H]1O)c(OCC(=O)O)ccc3,373.23734,[M+H-H2O]+,60.0,test,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O +548317,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3c(C[C@H]2C[C@H]1O)c(OCC(=O)O)ccc3,373.23734,[M+H-H2O]+,15.0,test,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O +548318,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3c(C[C@H]2C[C@H]1O)c(OCC(=O)O)ccc3,373.23734,[M+H-H2O]+,20.0,test,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O +548319,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3c(C[C@H]2C[C@H]1O)c(OCC(=O)O)ccc3,391.2479,[M+H]+,20.0,test,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O +548320,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3c(C[C@H]2C[C@H]1O)c(OCC(=O)O)ccc3,391.2479,[M+H]+,20.0,test,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O +548321,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3c(C[C@H]2C[C@H]1O)c(OCC(=O)O)ccc3,391.2479,[M+H]+,60.0,test,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O +548322,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3c(C[C@H]2C[C@H]1O)c(OCC(=O)O)ccc3,391.2479,[M+H]+,15.0,test,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O +548323,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3c(C[C@H]2C[C@H]1O)c(OCC(=O)O)ccc3,391.2479,[M+H]+,20.0,test,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O +548324,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3c(C[C@H]2C[C@H]1O)c(OCC(=O)O)ccc3,355.22678,[M+H-2H2O]+,20.0,test,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O +548325,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3c(C[C@H]2C[C@H]1O)c(OCC(=O)O)ccc3,355.22678,[M+H-2H2O]+,20.0,test,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O +548326,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3c(C[C@H]2C[C@H]1O)c(OCC(=O)O)ccc3,355.22678,[M+H-2H2O]+,60.0,test,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O +548327,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3c(C[C@H]2C[C@H]1O)c(OCC(=O)O)ccc3,355.22678,[M+H-2H2O]+,30.0,test,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O +548328,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3c(C[C@H]2C[C@H]1O)c(OCC(=O)O)ccc3,355.22678,[M+H-2H2O]+,20.0,test,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O +548329,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3c(C[C@H]2C[C@H]1O)c(OCC(=O)O)ccc3,373.23734,[M+H-H2O]+,20.0,test,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O +548330,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3c(C[C@H]2C[C@H]1O)c(OCC(=O)O)ccc3,373.23734,[M+H-H2O]+,20.0,test,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O +548331,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3c(C[C@H]2C[C@H]1O)c(OCC(=O)O)ccc3,373.23734,[M+H-H2O]+,60.0,test,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O +548332,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3c(C[C@H]2C[C@H]1O)c(OCC(=O)O)ccc3,373.23734,[M+H-H2O]+,15.0,test,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O +548333,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3c(C[C@H]2C[C@H]1O)c(OCC(=O)O)ccc3,373.23734,[M+H-H2O]+,20.0,test,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O +548334,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3c(C[C@H]2C[C@H]1O)c(OCC(=O)O)ccc3,391.2479,[M+H]+,20.0,test,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O +548335,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3c(C[C@H]2C[C@H]1O)c(OCC(=O)O)ccc3,391.2479,[M+H]+,20.0,test,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O +548336,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3c(C[C@H]2C[C@H]1O)c(OCC(=O)O)ccc3,391.2479,[M+H]+,60.0,test,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O +548337,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3c(C[C@H]2C[C@H]1O)c(OCC(=O)O)ccc3,391.2479,[M+H]+,15.0,test,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O +548338,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3c(C[C@H]2C[C@H]1O)c(OCC(=O)O)ccc3,391.2479,[M+H]+,20.0,test,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O +548339,C[C@]12CC[C@H](O)C[C@@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O,435.23883,[M+FA]-,20.0,test,C[C@]12CC[C@H](O)C[C@@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O +548340,C[C@]12CC[C@H](O)C[C@@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O,435.23883,[M+FA]-,20.0,test,C[C@]12CC[C@H](O)C[C@@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O +548341,C[C@]12CC[C@H](O)C[C@@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O,435.23883,[M+FA]-,60.0,test,C[C@]12CC[C@H](O)C[C@@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O +548342,C[C@]12CC[C@H](O)C[C@@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O,435.23883,[M+FA]-,30.0,test,C[C@]12CC[C@H](O)C[C@@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O +548343,C[C@]12CC[C@H](O)C[C@@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O,435.23883,[M+FA]-,20.0,test,C[C@]12CC[C@H](O)C[C@@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O +548344,C[C@]12CC[C@H](O)C[C@@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O,435.23883,[M+FA]-,20.0,test,C[C@]12CC[C@H](O)C[C@@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O +548345,C[C@]12CC[C@H](O)C[C@@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O,435.23883,[M+FA]-,30.0,test,C[C@]12CC[C@H](O)C[C@@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O +548346,C[C@]12CC[C@H](O)C[C@@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O,435.23883,[M+FA]-,60.0,test,C[C@]12CC[C@H](O)C[C@@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O +548347,C[C@]12CC[C@H](O)C[C@@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O,391.2479,[M+H]+,20.0,test,C[C@]12CC[C@H](O)C[C@@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O +548348,C[C@]12CC[C@H](O)C[C@@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O,391.2479,[M+H]+,20.0,test,C[C@]12CC[C@H](O)C[C@@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O +548349,C[C@]12CC[C@H](O)C[C@@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O,391.2479,[M+H]+,60.0,test,C[C@]12CC[C@H](O)C[C@@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O +548350,C[C@]12CC[C@H](O)C[C@@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O,391.2479,[M+H]+,15.0,test,C[C@]12CC[C@H](O)C[C@@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O +548351,C[C@]12CC[C@H](O)C[C@@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O,391.2479,[M+H]+,20.0,test,C[C@]12CC[C@H](O)C[C@@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O +548352,CCCCC1CCC(C(=O)N(Cc2ccc(OC)cc2)C2CCS(=O)(=O)C2)CC1,466.22688,[M+FA]-,15.0,test,CCCCC1CCC(C(=O)N(Cc2ccc(OC)cc2)C2CCS(=O)(=O)C2)CC1 +548353,CCCCC1CCC(C(=O)N(Cc2ccc(OC)cc2)C2CCS(=O)(=O)C2)CC1,466.22688,[M+FA]-,20.0,test,CCCCC1CCC(C(=O)N(Cc2ccc(OC)cc2)C2CCS(=O)(=O)C2)CC1 +548354,CCCCC1CCC(C(=O)N(Cc2ccc(OC)cc2)C2CCS(=O)(=O)C2)CC1,466.22688,[M+FA]-,60.0,test,CCCCC1CCC(C(=O)N(Cc2ccc(OC)cc2)C2CCS(=O)(=O)C2)CC1 +548355,CCCCC1CCC(C(=O)N(Cc2ccc(OC)cc2)C2CCS(=O)(=O)C2)CC1,466.22688,[M+FA]-,15.0,test,CCCCC1CCC(C(=O)N(Cc2ccc(OC)cc2)C2CCS(=O)(=O)C2)CC1 +548356,CCCCC1CCC(C(=O)N(Cc2ccc(OC)cc2)C2CCS(=O)(=O)C2)CC1,422.23596,[M+H]+,20.0,test,CCCCC1CCC(C(=O)N(Cc2ccc(OC)cc2)C2CCS(=O)(=O)C2)CC1 +548357,CCCCC1CCC(C(=O)N(Cc2ccc(OC)cc2)C2CCS(=O)(=O)C2)CC1,422.23596,[M+H]+,20.0,test,CCCCC1CCC(C(=O)N(Cc2ccc(OC)cc2)C2CCS(=O)(=O)C2)CC1 +548358,CCCCC1CCC(C(=O)N(Cc2ccc(OC)cc2)C2CCS(=O)(=O)C2)CC1,422.23596,[M+H]+,60.0,test,CCCCC1CCC(C(=O)N(Cc2ccc(OC)cc2)C2CCS(=O)(=O)C2)CC1 +548359,CCCCC1CCC(C(=O)N(Cc2ccc(OC)cc2)C2CCS(=O)(=O)C2)CC1,422.23596,[M+H]+,15.0,test,CCCCC1CCC(C(=O)N(Cc2ccc(OC)cc2)C2CCS(=O)(=O)C2)CC1 +548360,CCCCC1CCC(C(=O)N(Cc2ccc(OC)cc2)C2CCS(=O)(=O)C2)CC1,422.23596,[M+H]+,20.0,test,CCCCC1CCC(C(=O)N(Cc2ccc(OC)cc2)C2CCS(=O)(=O)C2)CC1 +548361,CC(C)(C)OC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C,487.2661,[M-H]-,20.0,test,CC(C)(C)OC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C +548362,CC(C)(C)OC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C,487.2661,[M-H]-,20.0,test,CC(C)(C)OC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C +548363,CC(C)(C)OC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C,487.2661,[M-H]-,60.0,test,CC(C)(C)OC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C +548364,CC(C)(C)OC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C,487.2661,[M-H]-,30.0,test,CC(C)(C)OC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C +548365,CC(C)(C)OC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C,487.2661,[M-H]-,20.0,test,CC(C)(C)OC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C +548366,CC(C)(C)OC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C,487.2661,[M-H]-,60.0,test,CC(C)(C)OC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C +548367,CC(C)(C)OC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C,487.2661,[M-H]-,30.0,test,CC(C)(C)OC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C +548368,CC(C)(C)OC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C,487.2661,[M-H]-,20.0,test,CC(C)(C)OC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C +548369,CC(C)(C)OC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C,523.24278,[M+Cl]-,20.0,test,CC(C)(C)OC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C +548370,CC(C)(C)OC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C,523.24278,[M+Cl]-,20.0,test,CC(C)(C)OC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C +548371,CC(C)(C)OC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C,523.24278,[M+Cl]-,60.0,test,CC(C)(C)OC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C +548372,CC(C)(C)OC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C,523.24278,[M+Cl]-,15.0,test,CC(C)(C)OC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C +548373,CC(C)(C)OC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C,523.24278,[M+Cl]-,20.0,test,CC(C)(C)OC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C +548374,CC(C)(C)OC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C,533.27158,[M+FA]-,20.0,test,CC(C)(C)OC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C +548375,CC(C)(C)OC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C,533.27158,[M+FA]-,20.0,test,CC(C)(C)OC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C +548376,CC(C)(C)OC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C,533.27158,[M+FA]-,60.0,test,CC(C)(C)OC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C +548377,CC(C)(C)OC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C,533.27158,[M+FA]-,15.0,test,CC(C)(C)OC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C +548378,CC(C)(C)OC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C,533.27158,[M+FA]-,20.0,test,CC(C)(C)OC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C +548379,CC(C)(C)OC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C,489.28066,[M+H]+,20.0,test,CC(C)(C)OC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C +548380,CC(C)(C)OC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C,489.28066,[M+H]+,20.0,test,CC(C)(C)OC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C +548381,CC(C)(C)OC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C,489.28066,[M+H]+,60.0,test,CC(C)(C)OC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C +548382,CC(C)(C)OC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C,489.28066,[M+H]+,15.0,test,CC(C)(C)OC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C +548383,CC(C)(C)OC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C,489.28066,[M+H]+,20.0,test,CC(C)(C)OC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C +548384,CCC(C)C(CC(O)CC(=O)O)OC(=O)CC(O)CC(OC1OC(CO)C(O)C1O)C(C)CC,493.26544,[M-H]-,20.0,test,CCC(C)C(CC(O)CC(=O)O)OC(=O)CC(O)CC(OC1OC(CO)C(O)C1O)C(C)CC +548385,CCC(C)C(CC(O)CC(=O)O)OC(=O)CC(O)CC(OC1OC(CO)C(O)C1O)C(C)CC,493.26544,[M-H]-,20.0,test,CCC(C)C(CC(O)CC(=O)O)OC(=O)CC(O)CC(OC1OC(CO)C(O)C1O)C(C)CC +548386,CCC(C)C(CC(O)CC(=O)O)OC(=O)CC(O)CC(OC1OC(CO)C(O)C1O)C(C)CC,493.26544,[M-H]-,60.0,test,CCC(C)C(CC(O)CC(=O)O)OC(=O)CC(O)CC(OC1OC(CO)C(O)C1O)C(C)CC +548387,CCC(C)C(CC(O)CC(=O)O)OC(=O)CC(O)CC(OC1OC(CO)C(O)C1O)C(C)CC,493.26544,[M-H]-,30.0,test,CCC(C)C(CC(O)CC(=O)O)OC(=O)CC(O)CC(OC1OC(CO)C(O)C1O)C(C)CC +548388,CCC(C)C(CC(O)CC(=O)O)OC(=O)CC(O)CC(OC1OC(CO)C(O)C1O)C(C)CC,493.26544,[M-H]-,20.0,test,CCC(C)C(CC(O)CC(=O)O)OC(=O)CC(O)CC(OC1OC(CO)C(O)C1O)C(C)CC +548389,CCC(C)C(CC(O)CC(=O)O)OC(=O)CC(O)CC(OC1OC(CO)C(O)C1O)C(C)CC,493.26544,[M-H]-,60.0,test,CCC(C)C(CC(O)CC(=O)O)OC(=O)CC(O)CC(OC1OC(CO)C(O)C1O)C(C)CC +548390,CCC(C)C(CC(O)CC(=O)O)OC(=O)CC(O)CC(OC1OC(CO)C(O)C1O)C(C)CC,493.26544,[M-H]-,30.0,test,CCC(C)C(CC(O)CC(=O)O)OC(=O)CC(O)CC(OC1OC(CO)C(O)C1O)C(C)CC +548391,CCC(C)C(CC(O)CC(=O)O)OC(=O)CC(O)CC(OC1OC(CO)C(O)C1O)C(C)CC,493.26544,[M-H]-,20.0,test,CCC(C)C(CC(O)CC(=O)O)OC(=O)CC(O)CC(OC1OC(CO)C(O)C1O)C(C)CC +548392,CCC(C)C(CC(O)CC(=O)O)OC(=O)CC(O)CC(OC1OC(CO)C(O)C1O)C(C)CC,477.26943,[M+H-H2O]+,20.0,test,CCC(C)C(CC(O)CC(=O)O)OC(=O)CC(O)CC(OC1OC(CO)C(O)C1O)C(C)CC +548393,CCC(C)C(CC(O)CC(=O)O)OC(=O)CC(O)CC(OC1OC(CO)C(O)C1O)C(C)CC,477.26943,[M+H-H2O]+,20.0,test,CCC(C)C(CC(O)CC(=O)O)OC(=O)CC(O)CC(OC1OC(CO)C(O)C1O)C(C)CC +548394,CCC(C)C(CC(O)CC(=O)O)OC(=O)CC(O)CC(OC1OC(CO)C(O)C1O)C(C)CC,477.26943,[M+H-H2O]+,60.0,test,CCC(C)C(CC(O)CC(=O)O)OC(=O)CC(O)CC(OC1OC(CO)C(O)C1O)C(C)CC +548395,CCC(C)C(CC(O)CC(=O)O)OC(=O)CC(O)CC(OC1OC(CO)C(O)C1O)C(C)CC,477.26943,[M+H-H2O]+,15.0,test,CCC(C)C(CC(O)CC(=O)O)OC(=O)CC(O)CC(OC1OC(CO)C(O)C1O)C(C)CC +548396,CCC(C)C(CC(O)CC(=O)O)OC(=O)CC(O)CC(OC1OC(CO)C(O)C1O)C(C)CC,477.26943,[M+H-H2O]+,20.0,test,CCC(C)C(CC(O)CC(=O)O)OC(=O)CC(O)CC(OC1OC(CO)C(O)C1O)C(C)CC +548397,CCC(C)C(CC(O)CC(=O)O)OC(=O)CC(O)CC(OC1OC(CO)C(O)C1O)C(C)CC,495.27999,[M+H]+,60.0,test,CCC(C)C(CC(O)CC(=O)O)OC(=O)CC(O)CC(OC1OC(CO)C(O)C1O)C(C)CC +548398,CCC(C)C(CC(O)CC(=O)O)OC(=O)CC(O)CC(OC1OC(CO)C(O)C1O)C(C)CC,495.27999,[M+H]+,60.0,test,CCC(C)C(CC(O)CC(=O)O)OC(=O)CC(O)CC(OC1OC(CO)C(O)C1O)C(C)CC +548399,CCC(C)C(CC(O)CC(=O)O)OC(=O)CC(O)CC(OC1OC(CO)C(O)C1O)C(C)CC,495.27999,[M+H]+,20.0,test,CCC(C)C(CC(O)CC(=O)O)OC(=O)CC(O)CC(OC1OC(CO)C(O)C1O)C(C)CC +548400,CCC(C)C(CC(O)CC(=O)O)OC(=O)CC(O)CC(OC1OC(CO)C(O)C1O)C(C)CC,495.27999,[M+H]+,60.0,test,CCC(C)C(CC(O)CC(=O)O)OC(=O)CC(O)CC(OC1OC(CO)C(O)C1O)C(C)CC +548401,CCC(C)C(CC(O)CC(=O)O)OC(=O)CC(O)CC(OC1OC(CO)C(O)C1O)C(C)CC,495.27999,[M+H]+,60.0,test,CCC(C)C(CC(O)CC(=O)O)OC(=O)CC(O)CC(OC1OC(CO)C(O)C1O)C(C)CC +548402,CC(=O)Oc1c(Cl)cc2c(c1)Oc1cc(OC(C)=O)c(Cl)cc1C2c1ccccc1C(=O)O,485.02003,[M-H]-,20.0,test,CC(=O)Oc1cc2c(cc1Cl)C(c1ccccc1C(=O)O)c1cc(Cl)c(OC(C)=O)cc1O2 +548403,CC(=O)Oc1c(Cl)cc2c(c1)Oc1cc(OC(C)=O)c(Cl)cc1C2c1ccccc1C(=O)O,485.02003,[M-H]-,20.0,test,CC(=O)Oc1cc2c(cc1Cl)C(c1ccccc1C(=O)O)c1cc(Cl)c(OC(C)=O)cc1O2 +548404,CC(=O)Oc1c(Cl)cc2c(c1)Oc1cc(OC(C)=O)c(Cl)cc1C2c1ccccc1C(=O)O,485.02003,[M-H]-,60.0,test,CC(=O)Oc1cc2c(cc1Cl)C(c1ccccc1C(=O)O)c1cc(Cl)c(OC(C)=O)cc1O2 +548405,CC(=O)Oc1c(Cl)cc2c(c1)Oc1cc(OC(C)=O)c(Cl)cc1C2c1ccccc1C(=O)O,485.02003,[M-H]-,30.0,test,CC(=O)Oc1cc2c(cc1Cl)C(c1ccccc1C(=O)O)c1cc(Cl)c(OC(C)=O)cc1O2 +548406,CC(=O)Oc1c(Cl)cc2c(c1)Oc1cc(OC(C)=O)c(Cl)cc1C2c1ccccc1C(=O)O,485.02003,[M-H]-,20.0,test,CC(=O)Oc1cc2c(cc1Cl)C(c1ccccc1C(=O)O)c1cc(Cl)c(OC(C)=O)cc1O2 +548407,CC(=O)Oc1c(Cl)cc2c(c1)Oc1cc(OC(C)=O)c(Cl)cc1C2c1ccccc1C(=O)O,469.02402,[M+H-H2O]+,20.0,test,CC(=O)Oc1cc2c(cc1Cl)C(c1ccccc1C(=O)O)c1cc(Cl)c(OC(C)=O)cc1O2 +548408,CC(=O)Oc1c(Cl)cc2c(c1)Oc1cc(OC(C)=O)c(Cl)cc1C2c1ccccc1C(=O)O,469.02402,[M+H-H2O]+,20.0,test,CC(=O)Oc1cc2c(cc1Cl)C(c1ccccc1C(=O)O)c1cc(Cl)c(OC(C)=O)cc1O2 +548409,CC(=O)Oc1c(Cl)cc2c(c1)Oc1cc(OC(C)=O)c(Cl)cc1C2c1ccccc1C(=O)O,469.02402,[M+H-H2O]+,60.0,test,CC(=O)Oc1cc2c(cc1Cl)C(c1ccccc1C(=O)O)c1cc(Cl)c(OC(C)=O)cc1O2 +548410,CC(=O)Oc1c(Cl)cc2c(c1)Oc1cc(OC(C)=O)c(Cl)cc1C2c1ccccc1C(=O)O,469.02402,[M+H-H2O]+,30.0,test,CC(=O)Oc1cc2c(cc1Cl)C(c1ccccc1C(=O)O)c1cc(Cl)c(OC(C)=O)cc1O2 +548411,CC(=O)Oc1c(Cl)cc2c(c1)Oc1cc(OC(C)=O)c(Cl)cc1C2c1ccccc1C(=O)O,504.06113,[M+NH4]+,20.0,test,CC(=O)Oc1cc2c(cc1Cl)C(c1ccccc1C(=O)O)c1cc(Cl)c(OC(C)=O)cc1O2 +548412,CC(=O)Oc1c(Cl)cc2c(c1)Oc1cc(OC(C)=O)c(Cl)cc1C2c1ccccc1C(=O)O,504.06113,[M+NH4]+,20.0,test,CC(=O)Oc1cc2c(cc1Cl)C(c1ccccc1C(=O)O)c1cc(Cl)c(OC(C)=O)cc1O2 +548413,CC(=O)Oc1c(Cl)cc2c(c1)Oc1cc(OC(C)=O)c(Cl)cc1C2c1ccccc1C(=O)O,504.06113,[M+NH4]+,15.0,test,CC(=O)Oc1cc2c(cc1Cl)C(c1ccccc1C(=O)O)c1cc(Cl)c(OC(C)=O)cc1O2 +548414,CC(=O)Oc1c(Cl)cc2c(c1)Oc1cc(OC(C)=O)c(Cl)cc1C2c1ccccc1C(=O)O,504.06113,[M+NH4]+,20.0,test,CC(=O)Oc1cc2c(cc1Cl)C(c1ccccc1C(=O)O)c1cc(Cl)c(OC(C)=O)cc1O2 +548415,NC1=N[C@@](c2cccc(-c3cncnc3)c2)(c2cc(C(F)F)ncc2)c2c1c(F)ccc2,432.14306,[M+H]+,20.0,test,NC1=N[C@@](c2cccc(-c3cncnc3)c2)(c2ccnc(C(F)F)c2)c2cccc(F)c21 +548416,NC1=N[C@@](c2cccc(-c3cncnc3)c2)(c2cc(C(F)F)ncc2)c2c1c(F)ccc2,432.14306,[M+H]+,20.0,test,NC1=N[C@@](c2cccc(-c3cncnc3)c2)(c2ccnc(C(F)F)c2)c2cccc(F)c21 +548417,NC1=N[C@@](c2cccc(-c3cncnc3)c2)(c2cc(C(F)F)ncc2)c2c1c(F)ccc2,432.14306,[M+H]+,60.0,test,NC1=N[C@@](c2cccc(-c3cncnc3)c2)(c2ccnc(C(F)F)c2)c2cccc(F)c21 +548418,NC1=N[C@@](c2cccc(-c3cncnc3)c2)(c2cc(C(F)F)ncc2)c2c1c(F)ccc2,432.14306,[M+H]+,20.0,test,NC1=N[C@@](c2cccc(-c3cncnc3)c2)(c2ccnc(C(F)F)c2)c2cccc(F)c21 +548419,NC1=N[C@@](c2cccc(-c3cncnc3)c2)(c2cc(C(F)F)ncc2)c2c1c(F)ccc2,432.14306,[M+H]+,60.0,test,NC1=N[C@@](c2cccc(-c3cncnc3)c2)(c2ccnc(C(F)F)c2)c2cccc(F)c21 +548420,COc1ccccc1-c1noc(-c2cn(-c3cc(F)ccc3)c(=O)c3ccccc23)n1,414.12485,[M+H]+,30.0,test,COc1ccccc1-c1noc(-c2cn(-c3cccc(F)c3)c(=O)c3ccccc23)n1 +548421,COc1ccccc1-c1noc(-c2cn(-c3cc(F)ccc3)c(=O)c3ccccc23)n1,414.12485,[M+H]+,30.0,test,COc1ccccc1-c1noc(-c2cn(-c3cccc(F)c3)c(=O)c3ccccc23)n1 +548422,COc1ccccc1-c1noc(-c2cn(-c3cc(F)ccc3)c(=O)c3ccccc23)n1,414.12485,[M+H]+,60.0,test,COc1ccccc1-c1noc(-c2cn(-c3cccc(F)c3)c(=O)c3ccccc23)n1 +548423,COc1ccccc1-c1noc(-c2cn(-c3cc(F)ccc3)c(=O)c3ccccc23)n1,414.12485,[M+H]+,30.0,test,COc1ccccc1-c1noc(-c2cn(-c3cccc(F)c3)c(=O)c3ccccc23)n1 +548424,CC(=O)Oc1cc2c(cc1)C1(OC(=O)c3ccccc31)c1c(cc(OC(C)=O)cc1)O2,417.09688,[M+H]+,20.0,test,CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2ccccc21 +548425,CC(=O)Oc1cc2c(cc1)C1(OC(=O)c3ccccc31)c1c(cc(OC(C)=O)cc1)O2,417.09688,[M+H]+,20.0,test,CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2ccccc21 +548426,CC(=O)Oc1cc2c(cc1)C1(OC(=O)c3ccccc31)c1c(cc(OC(C)=O)cc1)O2,417.09688,[M+H]+,60.0,test,CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2ccccc21 +548427,CC(=O)Oc1cc2c(cc1)C1(OC(=O)c3ccccc31)c1c(cc(OC(C)=O)cc1)O2,417.09688,[M+H]+,30.0,test,CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2ccccc21 +548428,CC(=O)Oc1cc2c(cc1)C1(OC(=O)c3ccccc31)c1c(cc(OC(C)=O)cc1)O2,417.09688,[M+H]+,20.0,test,CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2ccccc21 +548429,COc1c(Cl)cc2c(=O)c(-c3ccc(Oc4ccc(OC(F)(F)F)cc4)cc3)c(C)[nH]c2c1,474.07254,[M-H]-,20.0,test,COc1cc2[nH]c(C)c(-c3ccc(Oc4ccc(OC(F)(F)F)cc4)cc3)c(=O)c2cc1Cl +548430,COc1c(Cl)cc2c(=O)c(-c3ccc(Oc4ccc(OC(F)(F)F)cc4)cc3)c(C)[nH]c2c1,474.07254,[M-H]-,20.0,test,COc1cc2[nH]c(C)c(-c3ccc(Oc4ccc(OC(F)(F)F)cc4)cc3)c(=O)c2cc1Cl +548431,COc1c(Cl)cc2c(=O)c(-c3ccc(Oc4ccc(OC(F)(F)F)cc4)cc3)c(C)[nH]c2c1,474.07254,[M-H]-,60.0,test,COc1cc2[nH]c(C)c(-c3ccc(Oc4ccc(OC(F)(F)F)cc4)cc3)c(=O)c2cc1Cl +548432,COc1c(Cl)cc2c(=O)c(-c3ccc(Oc4ccc(OC(F)(F)F)cc4)cc3)c(C)[nH]c2c1,474.07254,[M-H]-,20.0,test,COc1cc2[nH]c(C)c(-c3ccc(Oc4ccc(OC(F)(F)F)cc4)cc3)c(=O)c2cc1Cl +548433,COc1c(Cl)cc2c(=O)c(-c3ccc(Oc4ccc(OC(F)(F)F)cc4)cc3)c(C)[nH]c2c1,474.07254,[M-H]-,45.0,test,COc1cc2[nH]c(C)c(-c3ccc(Oc4ccc(OC(F)(F)F)cc4)cc3)c(=O)c2cc1Cl +548434,COc1c(Cl)cc2c(=O)c(-c3ccc(Oc4ccc(OC(F)(F)F)cc4)cc3)c(C)[nH]c2c1,476.0871,[M+H]+,20.0,test,COc1cc2[nH]c(C)c(-c3ccc(Oc4ccc(OC(F)(F)F)cc4)cc3)c(=O)c2cc1Cl +548435,COc1c(Cl)cc2c(=O)c(-c3ccc(Oc4ccc(OC(F)(F)F)cc4)cc3)c(C)[nH]c2c1,476.0871,[M+H]+,20.0,test,COc1cc2[nH]c(C)c(-c3ccc(Oc4ccc(OC(F)(F)F)cc4)cc3)c(=O)c2cc1Cl +548436,COc1c(Cl)cc2c(=O)c(-c3ccc(Oc4ccc(OC(F)(F)F)cc4)cc3)c(C)[nH]c2c1,476.0871,[M+H]+,60.0,test,COc1cc2[nH]c(C)c(-c3ccc(Oc4ccc(OC(F)(F)F)cc4)cc3)c(=O)c2cc1Cl +548437,COc1c(Cl)cc2c(=O)c(-c3ccc(Oc4ccc(OC(F)(F)F)cc4)cc3)c(C)[nH]c2c1,476.0871,[M+H]+,60.0,test,COc1cc2[nH]c(C)c(-c3ccc(Oc4ccc(OC(F)(F)F)cc4)cc3)c(=O)c2cc1Cl +548438,COc1cc2nccc(Oc3cc(F)c(NC(=O)Nc4c(F)cc(F)cc4)cc3)c2cc1OC,468.11766,[M-H]-,20.0,test,COc1cc2nccc(Oc3ccc(NC(=O)Nc4ccc(F)cc4F)c(F)c3)c2cc1OC +548439,COc1cc2nccc(Oc3cc(F)c(NC(=O)Nc4c(F)cc(F)cc4)cc3)c2cc1OC,468.11766,[M-H]-,20.0,test,COc1cc2nccc(Oc3ccc(NC(=O)Nc4ccc(F)cc4F)c(F)c3)c2cc1OC +548440,COc1cc2nccc(Oc3cc(F)c(NC(=O)Nc4c(F)cc(F)cc4)cc3)c2cc1OC,468.11766,[M-H]-,60.0,test,COc1cc2nccc(Oc3ccc(NC(=O)Nc4ccc(F)cc4F)c(F)c3)c2cc1OC +548441,COc1cc2nccc(Oc3cc(F)c(NC(=O)Nc4c(F)cc(F)cc4)cc3)c2cc1OC,468.11766,[M-H]-,15.0,test,COc1cc2nccc(Oc3ccc(NC(=O)Nc4ccc(F)cc4F)c(F)c3)c2cc1OC +548442,COc1cc2nccc(Oc3cc(F)c(NC(=O)Nc4c(F)cc(F)cc4)cc3)c2cc1OC,468.11766,[M-H]-,20.0,test,COc1cc2nccc(Oc3ccc(NC(=O)Nc4ccc(F)cc4F)c(F)c3)c2cc1OC +548443,COc1cc2nccc(Oc3cc(F)c(NC(=O)Nc4c(F)cc(F)cc4)cc3)c2cc1OC,468.11766,[M-H]-,60.0,test,COc1cc2nccc(Oc3ccc(NC(=O)Nc4ccc(F)cc4F)c(F)c3)c2cc1OC +548444,COc1cc2nccc(Oc3cc(F)c(NC(=O)Nc4c(F)cc(F)cc4)cc3)c2cc1OC,468.11766,[M-H]-,15.0,test,COc1cc2nccc(Oc3ccc(NC(=O)Nc4ccc(F)cc4F)c(F)c3)c2cc1OC +548445,COc1cc2nccc(Oc3cc(F)c(NC(=O)Nc4c(F)cc(F)cc4)cc3)c2cc1OC,468.11766,[M-H]-,20.0,test,COc1cc2nccc(Oc3ccc(NC(=O)Nc4ccc(F)cc4F)c(F)c3)c2cc1OC +548446,COc1cc2nccc(Oc3cc(F)c(NC(=O)Nc4c(F)cc(F)cc4)cc3)c2cc1OC,504.09434,[M+Cl]-,20.0,test,COc1cc2nccc(Oc3ccc(NC(=O)Nc4ccc(F)cc4F)c(F)c3)c2cc1OC +548447,COc1cc2nccc(Oc3cc(F)c(NC(=O)Nc4c(F)cc(F)cc4)cc3)c2cc1OC,504.09434,[M+Cl]-,20.0,test,COc1cc2nccc(Oc3ccc(NC(=O)Nc4ccc(F)cc4F)c(F)c3)c2cc1OC +548448,COc1cc2nccc(Oc3cc(F)c(NC(=O)Nc4c(F)cc(F)cc4)cc3)c2cc1OC,504.09434,[M+Cl]-,60.0,test,COc1cc2nccc(Oc3ccc(NC(=O)Nc4ccc(F)cc4F)c(F)c3)c2cc1OC +548449,COc1cc2nccc(Oc3cc(F)c(NC(=O)Nc4c(F)cc(F)cc4)cc3)c2cc1OC,504.09434,[M+Cl]-,15.0,test,COc1cc2nccc(Oc3ccc(NC(=O)Nc4ccc(F)cc4F)c(F)c3)c2cc1OC +548450,COc1cc2nccc(Oc3cc(F)c(NC(=O)Nc4c(F)cc(F)cc4)cc3)c2cc1OC,504.09434,[M+Cl]-,20.0,test,COc1cc2nccc(Oc3ccc(NC(=O)Nc4ccc(F)cc4F)c(F)c3)c2cc1OC +548451,COc1cc2nccc(Oc3cc(F)c(NC(=O)Nc4c(F)cc(F)cc4)cc3)c2cc1OC,470.13222,[M+H]+,20.0,test,COc1cc2nccc(Oc3ccc(NC(=O)Nc4ccc(F)cc4F)c(F)c3)c2cc1OC +548452,COc1cc2nccc(Oc3cc(F)c(NC(=O)Nc4c(F)cc(F)cc4)cc3)c2cc1OC,470.13222,[M+H]+,20.0,test,COc1cc2nccc(Oc3ccc(NC(=O)Nc4ccc(F)cc4F)c(F)c3)c2cc1OC +548453,COc1cc2nccc(Oc3cc(F)c(NC(=O)Nc4c(F)cc(F)cc4)cc3)c2cc1OC,470.13222,[M+H]+,60.0,test,COc1cc2nccc(Oc3ccc(NC(=O)Nc4ccc(F)cc4F)c(F)c3)c2cc1OC +548454,COc1cc2nccc(Oc3cc(F)c(NC(=O)Nc4c(F)cc(F)cc4)cc3)c2cc1OC,470.13222,[M+H]+,20.0,test,COc1cc2nccc(Oc3ccc(NC(=O)Nc4ccc(F)cc4F)c(F)c3)c2cc1OC +548455,COc1cc2nccc(Oc3cc(F)c(NC(=O)Nc4c(F)cc(F)cc4)cc3)c2cc1OC,470.13222,[M+H]+,45.0,test,COc1cc2nccc(Oc3ccc(NC(=O)Nc4ccc(F)cc4F)c(F)c3)c2cc1OC +548456,COc1cc2nccc(Oc3cc(F)c(NC(=O)Nc4c(F)cc(F)cc4)cc3)c2cc1OC,470.13222,[M+H]+,60.0,test,COc1cc2nccc(Oc3ccc(NC(=O)Nc4ccc(F)cc4F)c(F)c3)c2cc1OC +548457,COc1cc2nccc(Oc3cc(F)c(NC(=O)Nc4c(F)cc(F)cc4)cc3)c2cc1OC,470.13222,[M+H]+,20.0,test,COc1cc2nccc(Oc3ccc(NC(=O)Nc4ccc(F)cc4F)c(F)c3)c2cc1OC +548458,COc1cc2nccc(Oc3cc(F)c(NC(=O)Nc4c(F)cc(F)cc4)cc3)c2cc1OC,470.13222,[M+H]+,45.0,test,COc1cc2nccc(Oc3ccc(NC(=O)Nc4ccc(F)cc4F)c(F)c3)c2cc1OC +548459,Cc1ccc2c(c1)c(=O)c(C(=O)c1ccccc1)cn2Cc1ccccc1F,372.13943,[M+H]+,20.0,test,Cc1ccc2c(c1)c(=O)c(C(=O)c1ccccc1)cn2Cc1ccccc1F +548460,Cc1ccc2c(c1)c(=O)c(C(=O)c1ccccc1)cn2Cc1ccccc1F,372.13943,[M+H]+,20.0,test,Cc1ccc2c(c1)c(=O)c(C(=O)c1ccccc1)cn2Cc1ccccc1F +548461,Cc1ccc2c(c1)c(=O)c(C(=O)c1ccccc1)cn2Cc1ccccc1F,372.13943,[M+H]+,45.0,test,Cc1ccc2c(c1)c(=O)c(C(=O)c1ccccc1)cn2Cc1ccccc1F +548462,Cc1ccc2c(c1)c(=O)c(C(=O)c1ccccc1)cn2Cc1ccccc1F,372.13943,[M+H]+,60.0,test,Cc1ccc2c(c1)c(=O)c(C(=O)c1ccccc1)cn2Cc1ccccc1F +548463,Cc1ccc2c(c1)c(=O)c(C(=O)c1ccccc1)cn2Cc1ccccc1F,372.13943,[M+H]+,20.0,test,Cc1ccc2c(c1)c(=O)c(C(=O)c1ccccc1)cn2Cc1ccccc1F +548464,Cc1ccc2c(c1)c(=O)c(C(=O)c1ccccc1)cn2Cc1ccccc1F,372.13943,[M+H]+,60.0,test,Cc1ccc2c(c1)c(=O)c(C(=O)c1ccccc1)cn2Cc1ccccc1F +548465,Cc1ccc2c(c1)c(=O)c(C(=O)c1ccccc1)cn2Cc1ccccc1F,372.13943,[M+H]+,45.0,test,Cc1ccc2c(c1)c(=O)c(C(=O)c1ccccc1)cn2Cc1ccccc1F +548466,Cc1ccc2c(c1)c(=O)c(C(=O)c1ccccc1)cn2Cc1ccccc1F,372.13943,[M+H]+,20.0,test,Cc1ccc2c(c1)c(=O)c(C(=O)c1ccccc1)cn2Cc1ccccc1F +548467,O=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3SCc3c2ccc(F)c3F)[C@@H]2COCCN12,482.09916,[M-H]-,20.0,test,O=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3SCc3c2ccc(F)c3F)[C@@H]2COCCN12 +548468,O=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3SCc3c2ccc(F)c3F)[C@@H]2COCCN12,482.09916,[M-H]-,20.0,test,O=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3SCc3c2ccc(F)c3F)[C@@H]2COCCN12 +548469,O=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3SCc3c2ccc(F)c3F)[C@@H]2COCCN12,482.09916,[M-H]-,60.0,test,O=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3SCc3c2ccc(F)c3F)[C@@H]2COCCN12 +548470,O=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3SCc3c2ccc(F)c3F)[C@@H]2COCCN12,482.09916,[M-H]-,15.0,test,O=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3SCc3c2ccc(F)c3F)[C@@H]2COCCN12 +548471,O=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3SCc3c2ccc(F)c3F)[C@@H]2COCCN12,482.09916,[M-H]-,20.0,test,O=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3SCc3c2ccc(F)c3F)[C@@H]2COCCN12 +548472,O=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3SCc3c2ccc(F)c3F)[C@@H]2COCCN12,482.09916,[M-H]-,60.0,test,O=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3SCc3c2ccc(F)c3F)[C@@H]2COCCN12 +548473,O=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3SCc3c2ccc(F)c3F)[C@@H]2COCCN12,482.09916,[M-H]-,15.0,test,O=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3SCc3c2ccc(F)c3F)[C@@H]2COCCN12 +548474,O=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3SCc3c2ccc(F)c3F)[C@@H]2COCCN12,482.09916,[M-H]-,20.0,test,O=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3SCc3c2ccc(F)c3F)[C@@H]2COCCN12 +548475,O=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3SCc3c2ccc(F)c3F)[C@@H]2COCCN12,518.07583,[M+Cl]-,20.0,test,O=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3SCc3c2ccc(F)c3F)[C@@H]2COCCN12 +548476,O=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3SCc3c2ccc(F)c3F)[C@@H]2COCCN12,518.07583,[M+Cl]-,20.0,test,O=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3SCc3c2ccc(F)c3F)[C@@H]2COCCN12 +548477,O=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3SCc3c2ccc(F)c3F)[C@@H]2COCCN12,518.07583,[M+Cl]-,60.0,test,O=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3SCc3c2ccc(F)c3F)[C@@H]2COCCN12 +548478,O=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3SCc3c2ccc(F)c3F)[C@@H]2COCCN12,518.07583,[M+Cl]-,15.0,test,O=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3SCc3c2ccc(F)c3F)[C@@H]2COCCN12 +548479,O=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3SCc3c2ccc(F)c3F)[C@@H]2COCCN12,518.07583,[M+Cl]-,20.0,test,O=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3SCc3c2ccc(F)c3F)[C@@H]2COCCN12 +548480,O=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3SCc3c2ccc(F)c3F)[C@@H]2COCCN12,528.10464,[M+FA]-,20.0,test,O=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3SCc3c2ccc(F)c3F)[C@@H]2COCCN12 +548481,O=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3SCc3c2ccc(F)c3F)[C@@H]2COCCN12,528.10464,[M+FA]-,20.0,test,O=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3SCc3c2ccc(F)c3F)[C@@H]2COCCN12 +548482,O=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3SCc3c2ccc(F)c3F)[C@@H]2COCCN12,528.10464,[M+FA]-,60.0,test,O=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3SCc3c2ccc(F)c3F)[C@@H]2COCCN12 +548483,O=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3SCc3c2ccc(F)c3F)[C@@H]2COCCN12,528.10464,[M+FA]-,15.0,test,O=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3SCc3c2ccc(F)c3F)[C@@H]2COCCN12 +548484,O=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3SCc3c2ccc(F)c3F)[C@@H]2COCCN12,528.10464,[M+FA]-,20.0,test,O=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3SCc3c2ccc(F)c3F)[C@@H]2COCCN12 +548485,O=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3SCc3c2ccc(F)c3F)[C@@H]2COCCN12,484.11371,[M+H]+,20.0,test,O=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3SCc3c2ccc(F)c3F)[C@@H]2COCCN12 +548486,O=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3SCc3c2ccc(F)c3F)[C@@H]2COCCN12,484.11371,[M+H]+,20.0,test,O=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3SCc3c2ccc(F)c3F)[C@@H]2COCCN12 +548487,O=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3SCc3c2ccc(F)c3F)[C@@H]2COCCN12,484.11371,[M+H]+,60.0,test,O=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3SCc3c2ccc(F)c3F)[C@@H]2COCCN12 +548488,O=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3SCc3c2ccc(F)c3F)[C@@H]2COCCN12,484.11371,[M+H]+,30.0,test,O=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3SCc3c2ccc(F)c3F)[C@@H]2COCCN12 +548489,O=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3SCc3c2ccc(F)c3F)[C@@H]2COCCN12,484.11371,[M+H]+,20.0,test,O=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3SCc3c2ccc(F)c3F)[C@@H]2COCCN12 +548490,O=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3SCc3c2ccc(F)c3F)[C@@H]2COCCN12,484.11371,[M+H]+,60.0,test,O=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3SCc3c2ccc(F)c3F)[C@@H]2COCCN12 +548491,O=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3SCc3c2ccc(F)c3F)[C@@H]2COCCN12,484.11371,[M+H]+,30.0,test,O=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3SCc3c2ccc(F)c3F)[C@@H]2COCCN12 +548492,O=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3SCc3c2ccc(F)c3F)[C@@H]2COCCN12,484.11371,[M+H]+,20.0,test,O=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3SCc3c2ccc(F)c3F)[C@@H]2COCCN12 +548493,Cn1ccc(-c2cncc(CNc3c(F)ccc(C(=O)Nc4cc(OC(F)(F)F)ccc4)c3)c2)n1,484.14021,[M-H]-,20.0,test,Cn1ccc(-c2cncc(CNc3cc(C(=O)Nc4cccc(OC(F)(F)F)c4)ccc3F)c2)n1 +548494,Cn1ccc(-c2cncc(CNc3c(F)ccc(C(=O)Nc4cc(OC(F)(F)F)ccc4)c3)c2)n1,484.14021,[M-H]-,20.0,test,Cn1ccc(-c2cncc(CNc3cc(C(=O)Nc4cccc(OC(F)(F)F)c4)ccc3F)c2)n1 +548495,Cn1ccc(-c2cncc(CNc3c(F)ccc(C(=O)Nc4cc(OC(F)(F)F)ccc4)c3)c2)n1,484.14021,[M-H]-,60.0,test,Cn1ccc(-c2cncc(CNc3cc(C(=O)Nc4cccc(OC(F)(F)F)c4)ccc3F)c2)n1 +548496,Cn1ccc(-c2cncc(CNc3c(F)ccc(C(=O)Nc4cc(OC(F)(F)F)ccc4)c3)c2)n1,484.14021,[M-H]-,45.0,test,Cn1ccc(-c2cncc(CNc3cc(C(=O)Nc4cccc(OC(F)(F)F)c4)ccc3F)c2)n1 +548497,Cn1ccc(-c2cncc(CNc3c(F)ccc(C(=O)Nc4cc(OC(F)(F)F)ccc4)c3)c2)n1,484.14021,[M-H]-,60.0,test,Cn1ccc(-c2cncc(CNc3cc(C(=O)Nc4cccc(OC(F)(F)F)c4)ccc3F)c2)n1 +548498,Cn1ccc(-c2cncc(CNc3c(F)ccc(C(=O)Nc4cc(OC(F)(F)F)ccc4)c3)c2)n1,484.14021,[M-H]-,45.0,test,Cn1ccc(-c2cncc(CNc3cc(C(=O)Nc4cccc(OC(F)(F)F)c4)ccc3F)c2)n1 +548499,Cn1ccc(-c2cncc(CNc3c(F)ccc(C(=O)Nc4cc(OC(F)(F)F)ccc4)c3)c2)n1,520.11689,[M+Cl]-,20.0,test,Cn1ccc(-c2cncc(CNc3cc(C(=O)Nc4cccc(OC(F)(F)F)c4)ccc3F)c2)n1 +548500,Cn1ccc(-c2cncc(CNc3c(F)ccc(C(=O)Nc4cc(OC(F)(F)F)ccc4)c3)c2)n1,520.11689,[M+Cl]-,20.0,test,Cn1ccc(-c2cncc(CNc3cc(C(=O)Nc4cccc(OC(F)(F)F)c4)ccc3F)c2)n1 +548501,Cn1ccc(-c2cncc(CNc3c(F)ccc(C(=O)Nc4cc(OC(F)(F)F)ccc4)c3)c2)n1,520.11689,[M+Cl]-,60.0,test,Cn1ccc(-c2cncc(CNc3cc(C(=O)Nc4cccc(OC(F)(F)F)c4)ccc3F)c2)n1 +548502,Cn1ccc(-c2cncc(CNc3c(F)ccc(C(=O)Nc4cc(OC(F)(F)F)ccc4)c3)c2)n1,520.11689,[M+Cl]-,15.0,test,Cn1ccc(-c2cncc(CNc3cc(C(=O)Nc4cccc(OC(F)(F)F)c4)ccc3F)c2)n1 +548503,Cn1ccc(-c2cncc(CNc3c(F)ccc(C(=O)Nc4cc(OC(F)(F)F)ccc4)c3)c2)n1,520.11689,[M+Cl]-,20.0,test,Cn1ccc(-c2cncc(CNc3cc(C(=O)Nc4cccc(OC(F)(F)F)c4)ccc3F)c2)n1 +548504,Cn1ccc(-c2cncc(CNc3c(F)ccc(C(=O)Nc4cc(OC(F)(F)F)ccc4)c3)c2)n1,530.14569,[M+FA]-,20.0,test,Cn1ccc(-c2cncc(CNc3cc(C(=O)Nc4cccc(OC(F)(F)F)c4)ccc3F)c2)n1 +548505,Cn1ccc(-c2cncc(CNc3c(F)ccc(C(=O)Nc4cc(OC(F)(F)F)ccc4)c3)c2)n1,530.14569,[M+FA]-,20.0,test,Cn1ccc(-c2cncc(CNc3cc(C(=O)Nc4cccc(OC(F)(F)F)c4)ccc3F)c2)n1 +548506,Cn1ccc(-c2cncc(CNc3c(F)ccc(C(=O)Nc4cc(OC(F)(F)F)ccc4)c3)c2)n1,530.14569,[M+FA]-,60.0,test,Cn1ccc(-c2cncc(CNc3cc(C(=O)Nc4cccc(OC(F)(F)F)c4)ccc3F)c2)n1 +548507,Cn1ccc(-c2cncc(CNc3c(F)ccc(C(=O)Nc4cc(OC(F)(F)F)ccc4)c3)c2)n1,530.14569,[M+FA]-,15.0,test,Cn1ccc(-c2cncc(CNc3cc(C(=O)Nc4cccc(OC(F)(F)F)c4)ccc3F)c2)n1 +548508,Cn1ccc(-c2cncc(CNc3c(F)ccc(C(=O)Nc4cc(OC(F)(F)F)ccc4)c3)c2)n1,530.14569,[M+FA]-,20.0,test,Cn1ccc(-c2cncc(CNc3cc(C(=O)Nc4cccc(OC(F)(F)F)c4)ccc3F)c2)n1 +548509,Cn1ccc(-c2cncc(CNc3c(F)ccc(C(=O)Nc4cc(OC(F)(F)F)ccc4)c3)c2)n1,486.15476,[M+H]+,20.0,test,Cn1ccc(-c2cncc(CNc3cc(C(=O)Nc4cccc(OC(F)(F)F)c4)ccc3F)c2)n1 +548510,Cn1ccc(-c2cncc(CNc3c(F)ccc(C(=O)Nc4cc(OC(F)(F)F)ccc4)c3)c2)n1,486.15476,[M+H]+,20.0,test,Cn1ccc(-c2cncc(CNc3cc(C(=O)Nc4cccc(OC(F)(F)F)c4)ccc3F)c2)n1 +548511,Cn1ccc(-c2cncc(CNc3c(F)ccc(C(=O)Nc4cc(OC(F)(F)F)ccc4)c3)c2)n1,486.15476,[M+H]+,60.0,test,Cn1ccc(-c2cncc(CNc3cc(C(=O)Nc4cccc(OC(F)(F)F)c4)ccc3F)c2)n1 +548512,Cn1ccc(-c2cncc(CNc3c(F)ccc(C(=O)Nc4cc(OC(F)(F)F)ccc4)c3)c2)n1,486.15476,[M+H]+,30.0,test,Cn1ccc(-c2cncc(CNc3cc(C(=O)Nc4cccc(OC(F)(F)F)c4)ccc3F)c2)n1 +548513,Cn1ccc(-c2cncc(CNc3c(F)ccc(C(=O)Nc4cc(OC(F)(F)F)ccc4)c3)c2)n1,486.15476,[M+H]+,20.0,test,Cn1ccc(-c2cncc(CNc3cc(C(=O)Nc4cccc(OC(F)(F)F)c4)ccc3F)c2)n1 +548514,O=C(NCc1ccco1)c1cccc(Nc2c(-c3ccccc3)nc3cnccn23)c1,408.1466,[M-H]-,20.0,test,O=C(NCc1ccco1)c1cccc(Nc2c(-c3ccccc3)nc3cnccn23)c1 +548515,O=C(NCc1ccco1)c1cccc(Nc2c(-c3ccccc3)nc3cnccn23)c1,408.1466,[M-H]-,20.0,test,O=C(NCc1ccco1)c1cccc(Nc2c(-c3ccccc3)nc3cnccn23)c1 +548516,O=C(NCc1ccco1)c1cccc(Nc2c(-c3ccccc3)nc3cnccn23)c1,408.1466,[M-H]-,60.0,test,O=C(NCc1ccco1)c1cccc(Nc2c(-c3ccccc3)nc3cnccn23)c1 +548517,O=C(NCc1ccco1)c1cccc(Nc2c(-c3ccccc3)nc3cnccn23)c1,408.1466,[M-H]-,20.0,test,O=C(NCc1ccco1)c1cccc(Nc2c(-c3ccccc3)nc3cnccn23)c1 +548518,O=C(NCc1ccco1)c1cccc(Nc2c(-c3ccccc3)nc3cnccn23)c1,408.1466,[M-H]-,20.0,test,O=C(NCc1ccco1)c1cccc(Nc2c(-c3ccccc3)nc3cnccn23)c1 +548519,O=C(NCc1ccco1)c1cccc(Nc2c(-c3ccccc3)nc3cnccn23)c1,408.1466,[M-H]-,60.0,test,O=C(NCc1ccco1)c1cccc(Nc2c(-c3ccccc3)nc3cnccn23)c1 +548520,O=C(NCc1ccco1)c1cccc(Nc2c(-c3ccccc3)nc3cnccn23)c1,444.12328,[M+Cl]-,20.0,test,O=C(NCc1ccco1)c1cccc(Nc2c(-c3ccccc3)nc3cnccn23)c1 +548521,O=C(NCc1ccco1)c1cccc(Nc2c(-c3ccccc3)nc3cnccn23)c1,444.12328,[M+Cl]-,20.0,test,O=C(NCc1ccco1)c1cccc(Nc2c(-c3ccccc3)nc3cnccn23)c1 +548522,O=C(NCc1ccco1)c1cccc(Nc2c(-c3ccccc3)nc3cnccn23)c1,444.12328,[M+Cl]-,60.0,test,O=C(NCc1ccco1)c1cccc(Nc2c(-c3ccccc3)nc3cnccn23)c1 +548523,O=C(NCc1ccco1)c1cccc(Nc2c(-c3ccccc3)nc3cnccn23)c1,454.15208,[M+FA]-,20.0,test,O=C(NCc1ccco1)c1cccc(Nc2c(-c3ccccc3)nc3cnccn23)c1 +548524,O=C(NCc1ccco1)c1cccc(Nc2c(-c3ccccc3)nc3cnccn23)c1,454.15208,[M+FA]-,20.0,test,O=C(NCc1ccco1)c1cccc(Nc2c(-c3ccccc3)nc3cnccn23)c1 +548525,O=C(NCc1ccco1)c1cccc(Nc2c(-c3ccccc3)nc3cnccn23)c1,454.15208,[M+FA]-,60.0,test,O=C(NCc1ccco1)c1cccc(Nc2c(-c3ccccc3)nc3cnccn23)c1 +548526,O=C(NCc1ccco1)c1cccc(Nc2c(-c3ccccc3)nc3cnccn23)c1,454.15208,[M+FA]-,15.0,test,O=C(NCc1ccco1)c1cccc(Nc2c(-c3ccccc3)nc3cnccn23)c1 +548527,O=C(NCc1ccco1)c1cccc(Nc2c(-c3ccccc3)nc3cnccn23)c1,454.15208,[M+FA]-,20.0,test,O=C(NCc1ccco1)c1cccc(Nc2c(-c3ccccc3)nc3cnccn23)c1 +548528,O=C(NCc1ccco1)c1cccc(Nc2c(-c3ccccc3)nc3cnccn23)c1,454.15208,[M+FA]-,15.0,test,O=C(NCc1ccco1)c1cccc(Nc2c(-c3ccccc3)nc3cnccn23)c1 +548529,O=C(NCc1ccco1)c1cccc(Nc2c(-c3ccccc3)nc3cnccn23)c1,454.15208,[M+FA]-,60.0,test,O=C(NCc1ccco1)c1cccc(Nc2c(-c3ccccc3)nc3cnccn23)c1 +548530,O=C(NCc1ccco1)c1cccc(Nc2c(-c3ccccc3)nc3cnccn23)c1,454.15208,[M+FA]-,20.0,test,O=C(NCc1ccco1)c1cccc(Nc2c(-c3ccccc3)nc3cnccn23)c1 +548531,O=C(NCc1ccco1)c1cccc(Nc2c(-c3ccccc3)nc3cnccn23)c1,410.16115,[M+H]+,20.0,test,O=C(NCc1ccco1)c1cccc(Nc2c(-c3ccccc3)nc3cnccn23)c1 +548532,O=C(NCc1ccco1)c1cccc(Nc2c(-c3ccccc3)nc3cnccn23)c1,410.16115,[M+H]+,20.0,test,O=C(NCc1ccco1)c1cccc(Nc2c(-c3ccccc3)nc3cnccn23)c1 +548533,O=C(NCc1ccco1)c1cccc(Nc2c(-c3ccccc3)nc3cnccn23)c1,410.16115,[M+H]+,45.0,test,O=C(NCc1ccco1)c1cccc(Nc2c(-c3ccccc3)nc3cnccn23)c1 +548534,O=C(NCc1ccco1)c1cccc(Nc2c(-c3ccccc3)nc3cnccn23)c1,410.16115,[M+H]+,60.0,test,O=C(NCc1ccco1)c1cccc(Nc2c(-c3ccccc3)nc3cnccn23)c1 +548535,O=C(NCc1ccco1)c1cccc(Nc2c(-c3ccccc3)nc3cnccn23)c1,410.16115,[M+H]+,20.0,test,O=C(NCc1ccco1)c1cccc(Nc2c(-c3ccccc3)nc3cnccn23)c1 +548536,O=C(NCc1ccco1)c1cccc(Nc2c(-c3ccccc3)nc3cnccn23)c1,410.16115,[M+H]+,45.0,test,O=C(NCc1ccco1)c1cccc(Nc2c(-c3ccccc3)nc3cnccn23)c1 +548537,O=C(NCc1ccco1)c1cccc(Nc2c(-c3ccccc3)nc3cnccn23)c1,410.16115,[M+H]+,60.0,test,O=C(NCc1ccco1)c1cccc(Nc2c(-c3ccccc3)nc3cnccn23)c1 +548538,O=C(NCc1ccco1)c1cccc(Nc2c(-c3ccccc3)nc3cnccn23)c1,410.16115,[M+H]+,20.0,test,O=C(NCc1ccco1)c1cccc(Nc2c(-c3ccccc3)nc3cnccn23)c1 +548539,Cn1cc(-c2cc3c(cc2)N(C(=O)Cc2cc(C(F)(F)F)ccc2)CC3)c2c(N)ncnc21,452.16927,[M+H]+,15.0,test,Cn1cc(-c2ccc3c(c2)CCN3C(=O)Cc2cccc(C(F)(F)F)c2)c2c(N)ncnc21 +548540,Cn1cc(-c2cc3c(cc2)N(C(=O)Cc2cc(C(F)(F)F)ccc2)CC3)c2c(N)ncnc21,452.16927,[M+H]+,15.0,test,Cn1cc(-c2ccc3c(c2)CCN3C(=O)Cc2cccc(C(F)(F)F)c2)c2c(N)ncnc21 +548541,Cn1cc(-c2cc3c(cc2)N(C(=O)Cc2cc(C(F)(F)F)ccc2)CC3)c2c(N)ncnc21,452.16927,[M+H]+,20.0,test,Cn1cc(-c2ccc3c(c2)CCN3C(=O)Cc2cccc(C(F)(F)F)c2)c2c(N)ncnc21 +548542,Cn1cc(-c2cc3c(cc2)N(C(=O)Cc2cc(C(F)(F)F)ccc2)CC3)c2c(N)ncnc21,452.16927,[M+H]+,60.0,test,Cn1cc(-c2ccc3c(c2)CCN3C(=O)Cc2cccc(C(F)(F)F)c2)c2c(N)ncnc21 +548543,Cn1cc(-c2cc3c(cc2)N(C(=O)Cc2cc(C(F)(F)F)ccc2)CC3)c2c(N)ncnc21,452.16927,[M+H]+,15.0,test,Cn1cc(-c2ccc3c(c2)CCN3C(=O)Cc2cccc(C(F)(F)F)c2)c2c(N)ncnc21 +548544,Cn1cc(-c2cc3c(cc2)N(C(=O)Cc2cc(C(F)(F)F)ccc2)CC3)c2c(N)ncnc21,452.16927,[M+H]+,20.0,test,Cn1cc(-c2ccc3c(c2)CCN3C(=O)Cc2cccc(C(F)(F)F)c2)c2c(N)ncnc21 +548545,Cn1cc(-c2cc3c(cc2)N(C(=O)Cc2cc(C(F)(F)F)ccc2)CC3)c2c(N)ncnc21,452.16927,[M+H]+,60.0,test,Cn1cc(-c2ccc3c(c2)CCN3C(=O)Cc2cccc(C(F)(F)F)c2)c2c(N)ncnc21 +548546,OC1c2c3c(cccc3ccc2)C1(Cc1cnccc1)Cc1cnccc1,397.15577,[M+FA]-,20.0,test,OC1c2cccc3cccc(c23)C1(Cc1cccnc1)Cc1cccnc1 +548547,OC1c2c3c(cccc3ccc2)C1(Cc1cnccc1)Cc1cnccc1,397.15577,[M+FA]-,60.0,test,OC1c2cccc3cccc(c23)C1(Cc1cccnc1)Cc1cccnc1 +548548,OC1c2c3c(cccc3ccc2)C1(Cc1cnccc1)Cc1cnccc1,397.15577,[M+FA]-,15.0,test,OC1c2cccc3cccc(c23)C1(Cc1cccnc1)Cc1cccnc1 +548549,OC1c2c3c(cccc3ccc2)C1(Cc1cnccc1)Cc1cnccc1,397.15577,[M+FA]-,20.0,test,OC1c2cccc3cccc(c23)C1(Cc1cccnc1)Cc1cccnc1 +548550,OC1c2c3c(cccc3ccc2)C1(Cc1cnccc1)Cc1cnccc1,353.16484,[M+H]+,45.0,test,OC1c2cccc3cccc(c23)C1(Cc1cccnc1)Cc1cccnc1 +548551,OC1c2c3c(cccc3ccc2)C1(Cc1cnccc1)Cc1cnccc1,353.16484,[M+H]+,45.0,test,OC1c2cccc3cccc(c23)C1(Cc1cccnc1)Cc1cccnc1 +548552,OC1c2c3c(cccc3ccc2)C1(Cc1cnccc1)Cc1cnccc1,353.16484,[M+H]+,60.0,test,OC1c2cccc3cccc(c23)C1(Cc1cccnc1)Cc1cccnc1 +548553,OC1c2c3c(cccc3ccc2)C1(Cc1cnccc1)Cc1cnccc1,353.16484,[M+H]+,20.0,test,OC1c2cccc3cccc(c23)C1(Cc1cccnc1)Cc1cccnc1 +548554,OC1c2c3c(cccc3ccc2)C1(Cc1cnccc1)Cc1cnccc1,353.16484,[M+H]+,45.0,test,OC1c2cccc3cccc(c23)C1(Cc1cccnc1)Cc1cccnc1 +548555,OC1c2c3c(cccc3ccc2)C1(Cc1cnccc1)Cc1cnccc1,353.16484,[M+H]+,60.0,test,OC1c2cccc3cccc(c23)C1(Cc1cccnc1)Cc1cccnc1 +548556,OC1c2c3c(cccc3ccc2)C1(Cc1cnccc1)Cc1cnccc1,353.16484,[M+H]+,20.0,test,OC1c2cccc3cccc(c23)C1(Cc1cccnc1)Cc1cccnc1 +548557,OC1c2c3c(cccc3ccc2)C1(Cc1cnccc1)Cc1cnccc1,353.16484,[M+H]+,45.0,test,OC1c2cccc3cccc(c23)C1(Cc1cccnc1)Cc1cccnc1 +548558,COc1nn(-c2ccc(NC(=O)CSc3ccccc3)cc2)c(-c2cc3c(cc2)OCO3)n1,459.11325,[M-H]-,20.0,test,COc1nc(-c2ccc3c(c2)OCO3)n(-c2ccc(NC(=O)CSc3ccccc3)cc2)n1 +548559,COc1nn(-c2ccc(NC(=O)CSc3ccccc3)cc2)c(-c2cc3c(cc2)OCO3)n1,459.11325,[M-H]-,20.0,test,COc1nc(-c2ccc3c(c2)OCO3)n(-c2ccc(NC(=O)CSc3ccccc3)cc2)n1 +548560,COc1nn(-c2ccc(NC(=O)CSc3ccccc3)cc2)c(-c2cc3c(cc2)OCO3)n1,459.11325,[M-H]-,60.0,test,COc1nc(-c2ccc3c(c2)OCO3)n(-c2ccc(NC(=O)CSc3ccccc3)cc2)n1 +548561,COc1nn(-c2ccc(NC(=O)CSc3ccccc3)cc2)c(-c2cc3c(cc2)OCO3)n1,459.11325,[M-H]-,30.0,test,COc1nc(-c2ccc3c(c2)OCO3)n(-c2ccc(NC(=O)CSc3ccccc3)cc2)n1 +548562,COc1nn(-c2ccc(NC(=O)CSc3ccccc3)cc2)c(-c2cc3c(cc2)OCO3)n1,459.11325,[M-H]-,20.0,test,COc1nc(-c2ccc3c(c2)OCO3)n(-c2ccc(NC(=O)CSc3ccccc3)cc2)n1 +548563,COc1nn(-c2ccc(NC(=O)CSc3ccccc3)cc2)c(-c2cc3c(cc2)OCO3)n1,459.11325,[M-H]-,60.0,test,COc1nc(-c2ccc3c(c2)OCO3)n(-c2ccc(NC(=O)CSc3ccccc3)cc2)n1 +548564,COc1nn(-c2ccc(NC(=O)CSc3ccccc3)cc2)c(-c2cc3c(cc2)OCO3)n1,459.11325,[M-H]-,30.0,test,COc1nc(-c2ccc3c(c2)OCO3)n(-c2ccc(NC(=O)CSc3ccccc3)cc2)n1 +548565,COc1nn(-c2ccc(NC(=O)CSc3ccccc3)cc2)c(-c2cc3c(cc2)OCO3)n1,459.11325,[M-H]-,20.0,test,COc1nc(-c2ccc3c(c2)OCO3)n(-c2ccc(NC(=O)CSc3ccccc3)cc2)n1 +548566,COc1nn(-c2ccc(NC(=O)CSc3ccccc3)cc2)c(-c2cc3c(cc2)OCO3)n1,505.11873,[M+FA]-,20.0,test,COc1nc(-c2ccc3c(c2)OCO3)n(-c2ccc(NC(=O)CSc3ccccc3)cc2)n1 +548567,COc1nn(-c2ccc(NC(=O)CSc3ccccc3)cc2)c(-c2cc3c(cc2)OCO3)n1,505.11873,[M+FA]-,20.0,test,COc1nc(-c2ccc3c(c2)OCO3)n(-c2ccc(NC(=O)CSc3ccccc3)cc2)n1 +548568,COc1nn(-c2ccc(NC(=O)CSc3ccccc3)cc2)c(-c2cc3c(cc2)OCO3)n1,505.11873,[M+FA]-,60.0,test,COc1nc(-c2ccc3c(c2)OCO3)n(-c2ccc(NC(=O)CSc3ccccc3)cc2)n1 +548569,COc1nn(-c2ccc(NC(=O)CSc3ccccc3)cc2)c(-c2cc3c(cc2)OCO3)n1,505.11873,[M+FA]-,15.0,test,COc1nc(-c2ccc3c(c2)OCO3)n(-c2ccc(NC(=O)CSc3ccccc3)cc2)n1 +548570,COc1nn(-c2ccc(NC(=O)CSc3ccccc3)cc2)c(-c2cc3c(cc2)OCO3)n1,505.11873,[M+FA]-,20.0,test,COc1nc(-c2ccc3c(c2)OCO3)n(-c2ccc(NC(=O)CSc3ccccc3)cc2)n1 +548571,COc1nn(-c2ccc(NC(=O)CSc3ccccc3)cc2)c(-c2cc3c(cc2)OCO3)n1,461.1278,[M+H]+,20.0,test,COc1nc(-c2ccc3c(c2)OCO3)n(-c2ccc(NC(=O)CSc3ccccc3)cc2)n1 +548572,COc1nn(-c2ccc(NC(=O)CSc3ccccc3)cc2)c(-c2cc3c(cc2)OCO3)n1,461.1278,[M+H]+,20.0,test,COc1nc(-c2ccc3c(c2)OCO3)n(-c2ccc(NC(=O)CSc3ccccc3)cc2)n1 +548573,COc1nn(-c2ccc(NC(=O)CSc3ccccc3)cc2)c(-c2cc3c(cc2)OCO3)n1,461.1278,[M+H]+,60.0,test,COc1nc(-c2ccc3c(c2)OCO3)n(-c2ccc(NC(=O)CSc3ccccc3)cc2)n1 +548574,COc1nn(-c2ccc(NC(=O)CSc3ccccc3)cc2)c(-c2cc3c(cc2)OCO3)n1,461.1278,[M+H]+,20.0,test,COc1nc(-c2ccc3c(c2)OCO3)n(-c2ccc(NC(=O)CSc3ccccc3)cc2)n1 +548575,COc1nn(-c2ccc(NC(=O)CSc3ccccc3)cc2)c(-c2cc3c(cc2)OCO3)n1,461.1278,[M+H]+,45.0,test,COc1nc(-c2ccc3c(c2)OCO3)n(-c2ccc(NC(=O)CSc3ccccc3)cc2)n1 +548576,COc1nn(-c2ccc(NC(=O)CSc3ccccc3)cc2)c(-c2cc3c(cc2)OCO3)n1,461.1278,[M+H]+,60.0,test,COc1nc(-c2ccc3c(c2)OCO3)n(-c2ccc(NC(=O)CSc3ccccc3)cc2)n1 +548577,COc1nn(-c2ccc(NC(=O)CSc3ccccc3)cc2)c(-c2cc3c(cc2)OCO3)n1,461.1278,[M+H]+,20.0,test,COc1nc(-c2ccc3c(c2)OCO3)n(-c2ccc(NC(=O)CSc3ccccc3)cc2)n1 +548578,COc1nn(-c2ccc(NC(=O)CSc3ccccc3)cc2)c(-c2cc3c(cc2)OCO3)n1,461.1278,[M+H]+,45.0,test,COc1nc(-c2ccc3c(c2)OCO3)n(-c2ccc(NC(=O)CSc3ccccc3)cc2)n1 +548579,Cc1cc2nc(C)c(C(=O)N/N=C/c3cn(-c4ccccc4)nc3-c3cccs3)n2cc1,439.13465,[M-H]-,20.0,test,Cc1ccn2c(C(=O)N/N=C/c3cn(-c4ccccc4)nc3-c3cccs3)c(C)nc2c1 +548580,Cc1cc2nc(C)c(C(=O)N/N=C/c3cn(-c4ccccc4)nc3-c3cccs3)n2cc1,439.13465,[M-H]-,20.0,test,Cc1ccn2c(C(=O)N/N=C/c3cn(-c4ccccc4)nc3-c3cccs3)c(C)nc2c1 +548581,Cc1cc2nc(C)c(C(=O)N/N=C/c3cn(-c4ccccc4)nc3-c3cccs3)n2cc1,439.13465,[M-H]-,60.0,test,Cc1ccn2c(C(=O)N/N=C/c3cn(-c4ccccc4)nc3-c3cccs3)c(C)nc2c1 +548582,Cc1cc2nc(C)c(C(=O)N/N=C/c3cn(-c4ccccc4)nc3-c3cccs3)n2cc1,439.13465,[M-H]-,30.0,test,Cc1ccn2c(C(=O)N/N=C/c3cn(-c4ccccc4)nc3-c3cccs3)c(C)nc2c1 +548583,Cc1cc2nc(C)c(C(=O)N/N=C/c3cn(-c4ccccc4)nc3-c3cccs3)n2cc1,439.13465,[M-H]-,20.0,test,Cc1ccn2c(C(=O)N/N=C/c3cn(-c4ccccc4)nc3-c3cccs3)c(C)nc2c1 +548584,Cc1cc2nc(C)c(C(=O)N/N=C/c3cn(-c4ccccc4)nc3-c3cccs3)n2cc1,441.14921,[M+H]+,20.0,test,Cc1ccn2c(C(=O)N/N=C/c3cn(-c4ccccc4)nc3-c3cccs3)c(C)nc2c1 +548585,Cc1cc2nc(C)c(C(=O)N/N=C/c3cn(-c4ccccc4)nc3-c3cccs3)n2cc1,441.14921,[M+H]+,20.0,test,Cc1ccn2c(C(=O)N/N=C/c3cn(-c4ccccc4)nc3-c3cccs3)c(C)nc2c1 +548586,Cc1cc2nc(C)c(C(=O)N/N=C/c3cn(-c4ccccc4)nc3-c3cccs3)n2cc1,441.14921,[M+H]+,60.0,test,Cc1ccn2c(C(=O)N/N=C/c3cn(-c4ccccc4)nc3-c3cccs3)c(C)nc2c1 +548587,Cc1cc2nc(C)c(C(=O)N/N=C/c3cn(-c4ccccc4)nc3-c3cccs3)n2cc1,441.14921,[M+H]+,20.0,test,Cc1ccn2c(C(=O)N/N=C/c3cn(-c4ccccc4)nc3-c3cccs3)c(C)nc2c1 +548588,Cc1cc2nc(C)c(C(=O)N/N=C/c3cn(-c4ccccc4)nc3-c3cccs3)n2cc1,441.14921,[M+H]+,45.0,test,Cc1ccn2c(C(=O)N/N=C/c3cn(-c4ccccc4)nc3-c3cccs3)c(C)nc2c1 +548589,Cc1cc2nc(C)c(C(=O)N/N=C/c3cn(-c4ccccc4)nc3-c3cccs3)n2cc1,441.14921,[M+H]+,60.0,test,Cc1ccn2c(C(=O)N/N=C/c3cn(-c4ccccc4)nc3-c3cccs3)c(C)nc2c1 +548590,Cc1cc2nc(C)c(C(=O)N/N=C/c3cn(-c4ccccc4)nc3-c3cccs3)n2cc1,441.14921,[M+H]+,20.0,test,Cc1ccn2c(C(=O)N/N=C/c3cn(-c4ccccc4)nc3-c3cccs3)c(C)nc2c1 +548591,Cc1cc2nc(C)c(C(=O)N/N=C/c3cn(-c4ccccc4)nc3-c3cccs3)n2cc1,441.14921,[M+H]+,45.0,test,Cc1ccn2c(C(=O)N/N=C/c3cn(-c4ccccc4)nc3-c3cccs3)c(C)nc2c1 +548592,COc1ccccc1CC(=O)N1CCc2c(nc3cc(-c4ccccc4Cl)[nH]n3c2=O)C1,447.12294,[M-H]-,20.0,test,COc1ccccc1CC(=O)N1CCc2c(nc3cc(-c4ccccc4Cl)[nH]n3c2=O)C1 +548593,COc1ccccc1CC(=O)N1CCc2c(nc3cc(-c4ccccc4Cl)[nH]n3c2=O)C1,447.12294,[M-H]-,20.0,test,COc1ccccc1CC(=O)N1CCc2c(nc3cc(-c4ccccc4Cl)[nH]n3c2=O)C1 +548594,COc1ccccc1CC(=O)N1CCc2c(nc3cc(-c4ccccc4Cl)[nH]n3c2=O)C1,447.12294,[M-H]-,60.0,test,COc1ccccc1CC(=O)N1CCc2c(nc3cc(-c4ccccc4Cl)[nH]n3c2=O)C1 +548595,COc1ccccc1CC(=O)N1CCc2c(nc3cc(-c4ccccc4Cl)[nH]n3c2=O)C1,447.12294,[M-H]-,20.0,test,COc1ccccc1CC(=O)N1CCc2c(nc3cc(-c4ccccc4Cl)[nH]n3c2=O)C1 +548596,COc1ccccc1CC(=O)N1CCc2c(nc3cc(-c4ccccc4Cl)[nH]n3c2=O)C1,447.12294,[M-H]-,60.0,test,COc1ccccc1CC(=O)N1CCc2c(nc3cc(-c4ccccc4Cl)[nH]n3c2=O)C1 +548597,COc1ccccc1CC(=O)N1CCc2c(nc3cc(-c4ccccc4Cl)[nH]n3c2=O)C1,447.12294,[M-H]-,20.0,test,COc1ccccc1CC(=O)N1CCc2c(nc3cc(-c4ccccc4Cl)[nH]n3c2=O)C1 +548598,COc1ccccc1CC(=O)N1CCc2c(nc3cc(-c4ccccc4Cl)[nH]n3c2=O)C1,449.13749,[M+H]+,20.0,test,COc1ccccc1CC(=O)N1CCc2c(nc3cc(-c4ccccc4Cl)[nH]n3c2=O)C1 +548599,COc1ccccc1CC(=O)N1CCc2c(nc3cc(-c4ccccc4Cl)[nH]n3c2=O)C1,449.13749,[M+H]+,20.0,test,COc1ccccc1CC(=O)N1CCc2c(nc3cc(-c4ccccc4Cl)[nH]n3c2=O)C1 +548600,COc1ccccc1CC(=O)N1CCc2c(nc3cc(-c4ccccc4Cl)[nH]n3c2=O)C1,449.13749,[M+H]+,45.0,test,COc1ccccc1CC(=O)N1CCc2c(nc3cc(-c4ccccc4Cl)[nH]n3c2=O)C1 +548601,COc1ccccc1CC(=O)N1CCc2c(nc3cc(-c4ccccc4Cl)[nH]n3c2=O)C1,449.13749,[M+H]+,60.0,test,COc1ccccc1CC(=O)N1CCc2c(nc3cc(-c4ccccc4Cl)[nH]n3c2=O)C1 +548602,COc1ccccc1CC(=O)N1CCc2c(nc3cc(-c4ccccc4Cl)[nH]n3c2=O)C1,449.13749,[M+H]+,20.0,test,COc1ccccc1CC(=O)N1CCc2c(nc3cc(-c4ccccc4Cl)[nH]n3c2=O)C1 +548603,COc1ccccc1CC(=O)N1CCc2c(nc3cc(-c4ccccc4Cl)[nH]n3c2=O)C1,449.13749,[M+H]+,45.0,test,COc1ccccc1CC(=O)N1CCc2c(nc3cc(-c4ccccc4Cl)[nH]n3c2=O)C1 +548604,COc1ccccc1CC(=O)N1CCc2c(nc3cc(-c4ccccc4Cl)[nH]n3c2=O)C1,449.13749,[M+H]+,60.0,test,COc1ccccc1CC(=O)N1CCc2c(nc3cc(-c4ccccc4Cl)[nH]n3c2=O)C1 +548605,COc1ccccc1CC(=O)N1CCc2c(nc3cc(-c4ccccc4Cl)[nH]n3c2=O)C1,449.13749,[M+H]+,20.0,test,COc1ccccc1CC(=O)N1CCc2c(nc3cc(-c4ccccc4Cl)[nH]n3c2=O)C1 +548606,COC(=O)C(Cc1ccccc1)NC(=O)c1cc2c(cco2)n1Cc1ccccc1F,421.15581,[M+H]+,20.0,test,COC(=O)C(Cc1ccccc1)NC(=O)c1cc2occc2n1Cc1ccccc1F +548607,COC(=O)C(Cc1ccccc1)NC(=O)c1cc2c(cco2)n1Cc1ccccc1F,421.15581,[M+H]+,20.0,test,COC(=O)C(Cc1ccccc1)NC(=O)c1cc2occc2n1Cc1ccccc1F +548608,COC(=O)C(Cc1ccccc1)NC(=O)c1cc2c(cco2)n1Cc1ccccc1F,421.15581,[M+H]+,60.0,test,COC(=O)C(Cc1ccccc1)NC(=O)c1cc2occc2n1Cc1ccccc1F +548609,COC(=O)C(Cc1ccccc1)NC(=O)c1cc2c(cco2)n1Cc1ccccc1F,421.15581,[M+H]+,15.0,test,COC(=O)C(Cc1ccccc1)NC(=O)c1cc2occc2n1Cc1ccccc1F +548610,COC(=O)C(Cc1ccccc1)NC(=O)c1cc2c(cco2)n1Cc1ccccc1F,421.15581,[M+H]+,20.0,test,COC(=O)C(Cc1ccccc1)NC(=O)c1cc2occc2n1Cc1ccccc1F +548611,O=C(O)c1cc2c(cc1)n(CCCc1ccccc1)c(NC(=O)c1ccccc1)n2,398.15102,[M-H]-,20.0,test,O=C(O)c1ccc2c(c1)nc(NC(=O)c1ccccc1)n2CCCc1ccccc1 +548612,O=C(O)c1cc2c(cc1)n(CCCc1ccccc1)c(NC(=O)c1ccccc1)n2,398.15102,[M-H]-,20.0,test,O=C(O)c1ccc2c(c1)nc(NC(=O)c1ccccc1)n2CCCc1ccccc1 +548613,O=C(O)c1cc2c(cc1)n(CCCc1ccccc1)c(NC(=O)c1ccccc1)n2,398.15102,[M-H]-,60.0,test,O=C(O)c1ccc2c(c1)nc(NC(=O)c1ccccc1)n2CCCc1ccccc1 +548614,O=C(O)c1cc2c(cc1)n(CCCc1ccccc1)c(NC(=O)c1ccccc1)n2,398.15102,[M-H]-,20.0,test,O=C(O)c1ccc2c(c1)nc(NC(=O)c1ccccc1)n2CCCc1ccccc1 +548615,O=C(O)c1cc2c(cc1)n(CCCc1ccccc1)c(NC(=O)c1ccccc1)n2,398.15102,[M-H]-,45.0,test,O=C(O)c1ccc2c(c1)nc(NC(=O)c1ccccc1)n2CCCc1ccccc1 +548616,O=C(O)c1cc2c(cc1)n(CCCc1ccccc1)c(NC(=O)c1ccccc1)n2,398.15102,[M-H]-,60.0,test,O=C(O)c1ccc2c(c1)nc(NC(=O)c1ccccc1)n2CCCc1ccccc1 +548617,O=C(O)c1cc2c(cc1)n(CCCc1ccccc1)c(NC(=O)c1ccccc1)n2,398.15102,[M-H]-,20.0,test,O=C(O)c1ccc2c(c1)nc(NC(=O)c1ccccc1)n2CCCc1ccccc1 +548618,O=C(O)c1cc2c(cc1)n(CCCc1ccccc1)c(NC(=O)c1ccccc1)n2,398.15102,[M-H]-,45.0,test,O=C(O)c1ccc2c(c1)nc(NC(=O)c1ccccc1)n2CCCc1ccccc1 +548619,O=C(O)c1cc2c(cc1)n(CCCc1ccccc1)c(NC(=O)c1ccccc1)n2,400.16557,[M+H]+,20.0,test,O=C(O)c1ccc2c(c1)nc(NC(=O)c1ccccc1)n2CCCc1ccccc1 +548620,O=C(O)c1cc2c(cc1)n(CCCc1ccccc1)c(NC(=O)c1ccccc1)n2,400.16557,[M+H]+,20.0,test,O=C(O)c1ccc2c(c1)nc(NC(=O)c1ccccc1)n2CCCc1ccccc1 +548621,O=C(O)c1cc2c(cc1)n(CCCc1ccccc1)c(NC(=O)c1ccccc1)n2,400.16557,[M+H]+,60.0,test,O=C(O)c1ccc2c(c1)nc(NC(=O)c1ccccc1)n2CCCc1ccccc1 +548622,O=C(O)c1cc2c(cc1)n(CCCc1ccccc1)c(NC(=O)c1ccccc1)n2,400.16557,[M+H]+,20.0,test,O=C(O)c1ccc2c(c1)nc(NC(=O)c1ccccc1)n2CCCc1ccccc1 +548623,O=C(O)c1cc2c(cc1)n(CCCc1ccccc1)c(NC(=O)c1ccccc1)n2,400.16557,[M+H]+,45.0,test,O=C(O)c1ccc2c(c1)nc(NC(=O)c1ccccc1)n2CCCc1ccccc1 +548624,CCOc1ccccc1C(=O)Nc1cccc(-n2c(C)nc3ccccc3c2=O)c1,400.16557,[M+H]+,20.0,test,CCOc1ccccc1C(=O)Nc1cccc(-n2c(C)nc3ccccc3c2=O)c1 +548625,CCOc1ccccc1C(=O)Nc1cccc(-n2c(C)nc3ccccc3c2=O)c1,400.16557,[M+H]+,20.0,test,CCOc1ccccc1C(=O)Nc1cccc(-n2c(C)nc3ccccc3c2=O)c1 +548626,CCOc1ccccc1C(=O)Nc1cccc(-n2c(C)nc3ccccc3c2=O)c1,400.16557,[M+H]+,45.0,test,CCOc1ccccc1C(=O)Nc1cccc(-n2c(C)nc3ccccc3c2=O)c1 +548627,CCOc1ccccc1C(=O)Nc1cccc(-n2c(C)nc3ccccc3c2=O)c1,400.16557,[M+H]+,60.0,test,CCOc1ccccc1C(=O)Nc1cccc(-n2c(C)nc3ccccc3c2=O)c1 +548628,CCOc1ccccc1C(=O)Nc1cccc(-n2c(C)nc3ccccc3c2=O)c1,400.16557,[M+H]+,20.0,test,CCOc1ccccc1C(=O)Nc1cccc(-n2c(C)nc3ccccc3c2=O)c1 +548629,CCOc1ccccc1C(=O)Nc1cccc(-n2c(C)nc3ccccc3c2=O)c1,400.16557,[M+H]+,60.0,test,CCOc1ccccc1C(=O)Nc1cccc(-n2c(C)nc3ccccc3c2=O)c1 +548630,CCOc1ccccc1C(=O)Nc1cccc(-n2c(C)nc3ccccc3c2=O)c1,400.16557,[M+H]+,20.0,test,CCOc1ccccc1C(=O)Nc1cccc(-n2c(C)nc3ccccc3c2=O)c1 +548631,Cn1cc(-c2ccco2)nc1CCNC(=O)C1c2ccccc2Oc2ccccc21,400.16557,[M+H]+,20.0,test,Cn1cc(-c2ccco2)nc1CCNC(=O)C1c2ccccc2Oc2ccccc21 +548632,Cn1cc(-c2ccco2)nc1CCNC(=O)C1c2ccccc2Oc2ccccc21,400.16557,[M+H]+,20.0,test,Cn1cc(-c2ccco2)nc1CCNC(=O)C1c2ccccc2Oc2ccccc21 +548633,Cn1cc(-c2ccco2)nc1CCNC(=O)C1c2ccccc2Oc2ccccc21,400.16557,[M+H]+,45.0,test,Cn1cc(-c2ccco2)nc1CCNC(=O)C1c2ccccc2Oc2ccccc21 +548634,Cn1cc(-c2ccco2)nc1CCNC(=O)C1c2ccccc2Oc2ccccc21,400.16557,[M+H]+,60.0,test,Cn1cc(-c2ccco2)nc1CCNC(=O)C1c2ccccc2Oc2ccccc21 +548635,Cn1cc(-c2ccco2)nc1CCNC(=O)C1c2ccccc2Oc2ccccc21,400.16557,[M+H]+,20.0,test,Cn1cc(-c2ccco2)nc1CCNC(=O)C1c2ccccc2Oc2ccccc21 +548636,Cn1cc(-c2ccco2)nc1CCNC(=O)C1c2ccccc2Oc2ccccc21,400.16557,[M+H]+,60.0,test,Cn1cc(-c2ccco2)nc1CCNC(=O)C1c2ccccc2Oc2ccccc21 +548637,Cn1cc(-c2ccco2)nc1CCNC(=O)C1c2ccccc2Oc2ccccc21,400.16557,[M+H]+,45.0,test,Cn1cc(-c2ccco2)nc1CCNC(=O)C1c2ccccc2Oc2ccccc21 +548638,Cn1cc(-c2ccco2)nc1CCNC(=O)C1c2ccccc2Oc2ccccc21,400.16557,[M+H]+,20.0,test,Cn1cc(-c2ccco2)nc1CCNC(=O)C1c2ccccc2Oc2ccccc21 +548639,COc1ccccc1Oc1c(NS(=O)(=O)/C=C/c2ccccc2)nc(-c2ncccn2)nc1OC,490.11906,[M-H]-,20.0,test,COc1ccccc1Oc1c(NS(=O)(=O)/C=C/c2ccccc2)nc(-c2ncccn2)nc1OC +548640,COc1ccccc1Oc1c(NS(=O)(=O)/C=C/c2ccccc2)nc(-c2ncccn2)nc1OC,490.11906,[M-H]-,20.0,test,COc1ccccc1Oc1c(NS(=O)(=O)/C=C/c2ccccc2)nc(-c2ncccn2)nc1OC +548641,COc1ccccc1Oc1c(NS(=O)(=O)/C=C/c2ccccc2)nc(-c2ncccn2)nc1OC,490.11906,[M-H]-,60.0,test,COc1ccccc1Oc1c(NS(=O)(=O)/C=C/c2ccccc2)nc(-c2ncccn2)nc1OC +548642,COc1ccccc1Oc1c(NS(=O)(=O)/C=C/c2ccccc2)nc(-c2ncccn2)nc1OC,490.11906,[M-H]-,30.0,test,COc1ccccc1Oc1c(NS(=O)(=O)/C=C/c2ccccc2)nc(-c2ncccn2)nc1OC +548643,COc1ccccc1Oc1c(NS(=O)(=O)/C=C/c2ccccc2)nc(-c2ncccn2)nc1OC,490.11906,[M-H]-,20.0,test,COc1ccccc1Oc1c(NS(=O)(=O)/C=C/c2ccccc2)nc(-c2ncccn2)nc1OC +548644,COc1ccccc1Oc1c(NS(=O)(=O)/C=C/c2ccccc2)nc(-c2ncccn2)nc1OC,490.11906,[M-H]-,20.0,test,COc1ccccc1Oc1c(NS(=O)(=O)/C=C/c2ccccc2)nc(-c2ncccn2)nc1OC +548645,COc1ccccc1Oc1c(NS(=O)(=O)/C=C/c2ccccc2)nc(-c2ncccn2)nc1OC,490.11906,[M-H]-,20.0,test,COc1ccccc1Oc1c(NS(=O)(=O)/C=C/c2ccccc2)nc(-c2ncccn2)nc1OC +548646,COc1ccccc1Oc1c(NS(=O)(=O)/C=C/c2ccccc2)nc(-c2ncccn2)nc1OC,490.11906,[M-H]-,60.0,test,COc1ccccc1Oc1c(NS(=O)(=O)/C=C/c2ccccc2)nc(-c2ncccn2)nc1OC +548647,COc1ccccc1Oc1c(NS(=O)(=O)/C=C/c2ccccc2)nc(-c2ncccn2)nc1OC,490.11906,[M-H]-,30.0,test,COc1ccccc1Oc1c(NS(=O)(=O)/C=C/c2ccccc2)nc(-c2ncccn2)nc1OC +548648,COc1ccccc1Oc1c(NS(=O)(=O)/C=C/c2ccccc2)nc(-c2ncccn2)nc1OC,490.11906,[M-H]-,20.0,test,COc1ccccc1Oc1c(NS(=O)(=O)/C=C/c2ccccc2)nc(-c2ncccn2)nc1OC +548649,COc1ccccc1Oc1c(NS(=O)(=O)/C=C/c2ccccc2)nc(-c2ncccn2)nc1OC,492.13362,[M+H]+,20.0,test,COc1ccccc1Oc1c(NS(=O)(=O)/C=C/c2ccccc2)nc(-c2ncccn2)nc1OC +548650,COc1ccccc1Oc1c(NS(=O)(=O)/C=C/c2ccccc2)nc(-c2ncccn2)nc1OC,492.13362,[M+H]+,20.0,test,COc1ccccc1Oc1c(NS(=O)(=O)/C=C/c2ccccc2)nc(-c2ncccn2)nc1OC +548651,COc1ccccc1Oc1c(NS(=O)(=O)/C=C/c2ccccc2)nc(-c2ncccn2)nc1OC,492.13362,[M+H]+,60.0,test,COc1ccccc1Oc1c(NS(=O)(=O)/C=C/c2ccccc2)nc(-c2ncccn2)nc1OC +548652,COc1ccccc1Oc1c(NS(=O)(=O)/C=C/c2ccccc2)nc(-c2ncccn2)nc1OC,492.13362,[M+H]+,20.0,test,COc1ccccc1Oc1c(NS(=O)(=O)/C=C/c2ccccc2)nc(-c2ncccn2)nc1OC +548653,COc1ccccc1Oc1c(NS(=O)(=O)/C=C/c2ccccc2)nc(-c2ncccn2)nc1OC,492.13362,[M+H]+,45.0,test,COc1ccccc1Oc1c(NS(=O)(=O)/C=C/c2ccccc2)nc(-c2ncccn2)nc1OC +548654,COc1ccccc1Oc1c(NS(=O)(=O)/C=C/c2ccccc2)nc(-c2ncccn2)nc1OC,492.13362,[M+H]+,60.0,test,COc1ccccc1Oc1c(NS(=O)(=O)/C=C/c2ccccc2)nc(-c2ncccn2)nc1OC +548655,COc1ccccc1Oc1c(NS(=O)(=O)/C=C/c2ccccc2)nc(-c2ncccn2)nc1OC,492.13362,[M+H]+,20.0,test,COc1ccccc1Oc1c(NS(=O)(=O)/C=C/c2ccccc2)nc(-c2ncccn2)nc1OC +548656,COc1ccccc1Oc1c(NS(=O)(=O)/C=C/c2ccccc2)nc(-c2ncccn2)nc1OC,492.13362,[M+H]+,45.0,test,COc1ccccc1Oc1c(NS(=O)(=O)/C=C/c2ccccc2)nc(-c2ncccn2)nc1OC +548657,COc1ccccc1Oc1c(NS(=O)(=O)/C=C/c2ccccc2)nc(-c2ncccn2)nc1OC,492.13362,[M+H]+,20.0,test,COc1ccccc1Oc1c(NS(=O)(=O)/C=C/c2ccccc2)nc(-c2ncccn2)nc1OC +548658,COc1ccccc1Oc1c(NS(=O)(=O)/C=C/c2ccccc2)nc(-c2ncccn2)nc1OC,492.13362,[M+H]+,20.0,test,COc1ccccc1Oc1c(NS(=O)(=O)/C=C/c2ccccc2)nc(-c2ncccn2)nc1OC +548659,COc1ccccc1Oc1c(NS(=O)(=O)/C=C/c2ccccc2)nc(-c2ncccn2)nc1OC,492.13362,[M+H]+,60.0,test,COc1ccccc1Oc1c(NS(=O)(=O)/C=C/c2ccccc2)nc(-c2ncccn2)nc1OC +548660,COc1ccccc1Oc1c(NS(=O)(=O)/C=C/c2ccccc2)nc(-c2ncccn2)nc1OC,492.13362,[M+H]+,20.0,test,COc1ccccc1Oc1c(NS(=O)(=O)/C=C/c2ccccc2)nc(-c2ncccn2)nc1OC +548661,COc1ccccc1Oc1c(NS(=O)(=O)/C=C/c2ccccc2)nc(-c2ncccn2)nc1OC,492.13362,[M+H]+,45.0,test,COc1ccccc1Oc1c(NS(=O)(=O)/C=C/c2ccccc2)nc(-c2ncccn2)nc1OC +548662,COc1ccccc1Oc1c(NS(=O)(=O)/C=C/c2ccccc2)nc(-c2ncccn2)nc1OC,492.13362,[M+H]+,60.0,test,COc1ccccc1Oc1c(NS(=O)(=O)/C=C/c2ccccc2)nc(-c2ncccn2)nc1OC +548663,COc1ccccc1Oc1c(NS(=O)(=O)/C=C/c2ccccc2)nc(-c2ncccn2)nc1OC,492.13362,[M+H]+,20.0,test,COc1ccccc1Oc1c(NS(=O)(=O)/C=C/c2ccccc2)nc(-c2ncccn2)nc1OC +548664,COc1ccccc1Oc1c(NS(=O)(=O)/C=C/c2ccccc2)nc(-c2ncccn2)nc1OC,492.13362,[M+H]+,45.0,test,COc1ccccc1Oc1c(NS(=O)(=O)/C=C/c2ccccc2)nc(-c2ncccn2)nc1OC +548665,O=C(C#Cc1ccccc1)NCCOc1ccccc1Cc1ccccc1,337.14612,[M-H2O]+,20.0,test,O=C(C#Cc1ccccc1)NCCOc1ccccc1Cc1ccccc1 +548666,O=C(C#Cc1ccccc1)NCCOc1ccccc1Cc1ccccc1,337.14612,[M-H2O]+,20.0,test,O=C(C#Cc1ccccc1)NCCOc1ccccc1Cc1ccccc1 +548667,O=C(C#Cc1ccccc1)NCCOc1ccccc1Cc1ccccc1,337.14612,[M-H2O]+,60.0,test,O=C(C#Cc1ccccc1)NCCOc1ccccc1Cc1ccccc1 +548668,O=C(C#Cc1ccccc1)NCCOc1ccccc1Cc1ccccc1,337.14612,[M-H2O]+,20.0,test,O=C(C#Cc1ccccc1)NCCOc1ccccc1Cc1ccccc1 +548669,O=C(C#Cc1ccccc1)NCCOc1ccccc1Cc1ccccc1,337.14612,[M-H2O]+,45.0,test,O=C(C#Cc1ccccc1)NCCOc1ccccc1Cc1ccccc1 +548670,O=C(C#Cc1ccccc1)NCCOc1ccccc1Cc1ccccc1,356.1645,[M+H]+,20.0,test,O=C(C#Cc1ccccc1)NCCOc1ccccc1Cc1ccccc1 +548671,O=C(C#Cc1ccccc1)NCCOc1ccccc1Cc1ccccc1,356.1645,[M+H]+,20.0,test,O=C(C#Cc1ccccc1)NCCOc1ccccc1Cc1ccccc1 +548672,O=C(C#Cc1ccccc1)NCCOc1ccccc1Cc1ccccc1,356.1645,[M+H]+,60.0,test,O=C(C#Cc1ccccc1)NCCOc1ccccc1Cc1ccccc1 +548673,O=C(C#Cc1ccccc1)NCCOc1ccccc1Cc1ccccc1,356.1645,[M+H]+,15.0,test,O=C(C#Cc1ccccc1)NCCOc1ccccc1Cc1ccccc1 +548674,O=C(C#Cc1ccccc1)NCCOc1ccccc1Cc1ccccc1,356.1645,[M+H]+,20.0,test,O=C(C#Cc1ccccc1)NCCOc1ccccc1Cc1ccccc1 +548675,COc1c(OC)cc2c(Oc3cccc(NC(=O)Nc4noc(C(C)(C)C(F)(F)F)c4)c3)ncnc2c1,516.15003,[M-H]-,20.0,test,COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C(F)(F)F)on4)c3)c2cc1OC +548676,COc1c(OC)cc2c(Oc3cccc(NC(=O)Nc4noc(C(C)(C)C(F)(F)F)c4)c3)ncnc2c1,516.15003,[M-H]-,20.0,test,COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C(F)(F)F)on4)c3)c2cc1OC +548677,COc1c(OC)cc2c(Oc3cccc(NC(=O)Nc4noc(C(C)(C)C(F)(F)F)c4)c3)ncnc2c1,516.15003,[M-H]-,60.0,test,COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C(F)(F)F)on4)c3)c2cc1OC +548678,COc1c(OC)cc2c(Oc3cccc(NC(=O)Nc4noc(C(C)(C)C(F)(F)F)c4)c3)ncnc2c1,516.15003,[M-H]-,20.0,test,COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C(F)(F)F)on4)c3)c2cc1OC +548679,COc1c(OC)cc2c(Oc3cccc(NC(=O)Nc4noc(C(C)(C)C(F)(F)F)c4)c3)ncnc2c1,516.15003,[M-H]-,45.0,test,COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C(F)(F)F)on4)c3)c2cc1OC +548680,COc1c(OC)cc2c(Oc3cccc(NC(=O)Nc4noc(C(C)(C)C(F)(F)F)c4)c3)ncnc2c1,516.15003,[M-H]-,60.0,test,COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C(F)(F)F)on4)c3)c2cc1OC +548681,COc1c(OC)cc2c(Oc3cccc(NC(=O)Nc4noc(C(C)(C)C(F)(F)F)c4)c3)ncnc2c1,516.15003,[M-H]-,20.0,test,COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C(F)(F)F)on4)c3)c2cc1OC +548682,COc1c(OC)cc2c(Oc3cccc(NC(=O)Nc4noc(C(C)(C)C(F)(F)F)c4)c3)ncnc2c1,516.15003,[M-H]-,45.0,test,COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C(F)(F)F)on4)c3)c2cc1OC +548683,COc1c(OC)cc2c(Oc3cccc(NC(=O)Nc4noc(C(C)(C)C(F)(F)F)c4)c3)ncnc2c1,552.1267,[M+Cl]-,20.0,test,COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C(F)(F)F)on4)c3)c2cc1OC +548684,COc1c(OC)cc2c(Oc3cccc(NC(=O)Nc4noc(C(C)(C)C(F)(F)F)c4)c3)ncnc2c1,552.1267,[M+Cl]-,20.0,test,COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C(F)(F)F)on4)c3)c2cc1OC +548685,COc1c(OC)cc2c(Oc3cccc(NC(=O)Nc4noc(C(C)(C)C(F)(F)F)c4)c3)ncnc2c1,552.1267,[M+Cl]-,60.0,test,COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C(F)(F)F)on4)c3)c2cc1OC +548686,COc1c(OC)cc2c(Oc3cccc(NC(=O)Nc4noc(C(C)(C)C(F)(F)F)c4)c3)ncnc2c1,552.1267,[M+Cl]-,15.0,test,COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C(F)(F)F)on4)c3)c2cc1OC +548687,COc1c(OC)cc2c(Oc3cccc(NC(=O)Nc4noc(C(C)(C)C(F)(F)F)c4)c3)ncnc2c1,552.1267,[M+Cl]-,20.0,test,COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C(F)(F)F)on4)c3)c2cc1OC +548688,COc1c(OC)cc2c(Oc3cccc(NC(=O)Nc4noc(C(C)(C)C(F)(F)F)c4)c3)ncnc2c1,562.15551,[M+FA]-,20.0,test,COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C(F)(F)F)on4)c3)c2cc1OC +548689,COc1c(OC)cc2c(Oc3cccc(NC(=O)Nc4noc(C(C)(C)C(F)(F)F)c4)c3)ncnc2c1,562.15551,[M+FA]-,20.0,test,COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C(F)(F)F)on4)c3)c2cc1OC +548690,COc1c(OC)cc2c(Oc3cccc(NC(=O)Nc4noc(C(C)(C)C(F)(F)F)c4)c3)ncnc2c1,562.15551,[M+FA]-,60.0,test,COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C(F)(F)F)on4)c3)c2cc1OC +548691,COc1c(OC)cc2c(Oc3cccc(NC(=O)Nc4noc(C(C)(C)C(F)(F)F)c4)c3)ncnc2c1,562.15551,[M+FA]-,15.0,test,COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C(F)(F)F)on4)c3)c2cc1OC +548692,COc1c(OC)cc2c(Oc3cccc(NC(=O)Nc4noc(C(C)(C)C(F)(F)F)c4)c3)ncnc2c1,562.15551,[M+FA]-,20.0,test,COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C(F)(F)F)on4)c3)c2cc1OC +548693,COc1c(OC)cc2c(Oc3cccc(NC(=O)Nc4noc(C(C)(C)C(F)(F)F)c4)c3)ncnc2c1,518.16458,[M+H]+,20.0,test,COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C(F)(F)F)on4)c3)c2cc1OC +548694,COc1c(OC)cc2c(Oc3cccc(NC(=O)Nc4noc(C(C)(C)C(F)(F)F)c4)c3)ncnc2c1,518.16458,[M+H]+,20.0,test,COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C(F)(F)F)on4)c3)c2cc1OC +548695,COc1c(OC)cc2c(Oc3cccc(NC(=O)Nc4noc(C(C)(C)C(F)(F)F)c4)c3)ncnc2c1,518.16458,[M+H]+,60.0,test,COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C(F)(F)F)on4)c3)c2cc1OC +548696,COc1c(OC)cc2c(Oc3cccc(NC(=O)Nc4noc(C(C)(C)C(F)(F)F)c4)c3)ncnc2c1,518.16458,[M+H]+,20.0,test,COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C(F)(F)F)on4)c3)c2cc1OC +548697,COc1c(OC)cc2c(Oc3cccc(NC(=O)Nc4noc(C(C)(C)C(F)(F)F)c4)c3)ncnc2c1,518.16458,[M+H]+,45.0,test,COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C(F)(F)F)on4)c3)c2cc1OC +548698,COc1c(OC)cc2c(Oc3cccc(NC(=O)Nc4noc(C(C)(C)C(F)(F)F)c4)c3)ncnc2c1,518.16458,[M+H]+,60.0,test,COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C(F)(F)F)on4)c3)c2cc1OC +548699,COc1c(OC)cc2c(Oc3cccc(NC(=O)Nc4noc(C(C)(C)C(F)(F)F)c4)c3)ncnc2c1,518.16458,[M+H]+,20.0,test,COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C(F)(F)F)on4)c3)c2cc1OC +548700,COc1c(OC)cc2c(Oc3cccc(NC(=O)Nc4noc(C(C)(C)C(F)(F)F)c4)c3)ncnc2c1,518.16458,[M+H]+,45.0,test,COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C(F)(F)F)on4)c3)c2cc1OC +548701,CCc1cc2c(cc1)nc(-c1cc(OC)ccc1)cc2C(=O)NCc1ccco1,385.15577,[M-H]-,20.0,test,CCc1ccc2nc(-c3cccc(OC)c3)cc(C(=O)NCc3ccco3)c2c1 +548702,CCc1cc2c(cc1)nc(-c1cc(OC)ccc1)cc2C(=O)NCc1ccco1,385.15577,[M-H]-,20.0,test,CCc1ccc2nc(-c3cccc(OC)c3)cc(C(=O)NCc3ccco3)c2c1 +548703,CCc1cc2c(cc1)nc(-c1cc(OC)ccc1)cc2C(=O)NCc1ccco1,385.15577,[M-H]-,60.0,test,CCc1ccc2nc(-c3cccc(OC)c3)cc(C(=O)NCc3ccco3)c2c1 +548704,CCc1cc2c(cc1)nc(-c1cc(OC)ccc1)cc2C(=O)NCc1ccco1,385.15577,[M-H]-,30.0,test,CCc1ccc2nc(-c3cccc(OC)c3)cc(C(=O)NCc3ccco3)c2c1 +548705,CCc1cc2c(cc1)nc(-c1cc(OC)ccc1)cc2C(=O)NCc1ccco1,385.15577,[M-H]-,20.0,test,CCc1ccc2nc(-c3cccc(OC)c3)cc(C(=O)NCc3ccco3)c2c1 +548706,CCc1cc2c(cc1)nc(-c1cc(OC)ccc1)cc2C(=O)NCc1ccco1,385.15577,[M-H]-,60.0,test,CCc1ccc2nc(-c3cccc(OC)c3)cc(C(=O)NCc3ccco3)c2c1 +548707,CCc1cc2c(cc1)nc(-c1cc(OC)ccc1)cc2C(=O)NCc1ccco1,385.15577,[M-H]-,30.0,test,CCc1ccc2nc(-c3cccc(OC)c3)cc(C(=O)NCc3ccco3)c2c1 +548708,CCc1cc2c(cc1)nc(-c1cc(OC)ccc1)cc2C(=O)NCc1ccco1,385.15577,[M-H]-,20.0,test,CCc1ccc2nc(-c3cccc(OC)c3)cc(C(=O)NCc3ccco3)c2c1 +548709,CCc1cc2c(cc1)nc(-c1cc(OC)ccc1)cc2C(=O)NCc1ccco1,421.13244,[M+Cl]-,20.0,test,CCc1ccc2nc(-c3cccc(OC)c3)cc(C(=O)NCc3ccco3)c2c1 +548710,CCc1cc2c(cc1)nc(-c1cc(OC)ccc1)cc2C(=O)NCc1ccco1,421.13244,[M+Cl]-,20.0,test,CCc1ccc2nc(-c3cccc(OC)c3)cc(C(=O)NCc3ccco3)c2c1 +548711,CCc1cc2c(cc1)nc(-c1cc(OC)ccc1)cc2C(=O)NCc1ccco1,421.13244,[M+Cl]-,20.0,test,CCc1ccc2nc(-c3cccc(OC)c3)cc(C(=O)NCc3ccco3)c2c1 +548712,CCc1cc2c(cc1)nc(-c1cc(OC)ccc1)cc2C(=O)NCc1ccco1,431.16125,[M+FA]-,20.0,test,CCc1ccc2nc(-c3cccc(OC)c3)cc(C(=O)NCc3ccco3)c2c1 +548713,CCc1cc2c(cc1)nc(-c1cc(OC)ccc1)cc2C(=O)NCc1ccco1,431.16125,[M+FA]-,20.0,test,CCc1ccc2nc(-c3cccc(OC)c3)cc(C(=O)NCc3ccco3)c2c1 +548714,CCc1cc2c(cc1)nc(-c1cc(OC)ccc1)cc2C(=O)NCc1ccco1,431.16125,[M+FA]-,60.0,test,CCc1ccc2nc(-c3cccc(OC)c3)cc(C(=O)NCc3ccco3)c2c1 +548715,CCc1cc2c(cc1)nc(-c1cc(OC)ccc1)cc2C(=O)NCc1ccco1,431.16125,[M+FA]-,15.0,test,CCc1ccc2nc(-c3cccc(OC)c3)cc(C(=O)NCc3ccco3)c2c1 +548716,CCc1cc2c(cc1)nc(-c1cc(OC)ccc1)cc2C(=O)NCc1ccco1,431.16125,[M+FA]-,20.0,test,CCc1ccc2nc(-c3cccc(OC)c3)cc(C(=O)NCc3ccco3)c2c1 +548717,CCc1cc2c(cc1)nc(-c1cc(OC)ccc1)cc2C(=O)NCc1ccco1,387.17032,[M+H]+,20.0,test,CCc1ccc2nc(-c3cccc(OC)c3)cc(C(=O)NCc3ccco3)c2c1 +548718,CCc1cc2c(cc1)nc(-c1cc(OC)ccc1)cc2C(=O)NCc1ccco1,387.17032,[M+H]+,20.0,test,CCc1ccc2nc(-c3cccc(OC)c3)cc(C(=O)NCc3ccco3)c2c1 +548719,CCc1cc2c(cc1)nc(-c1cc(OC)ccc1)cc2C(=O)NCc1ccco1,387.17032,[M+H]+,60.0,test,CCc1ccc2nc(-c3cccc(OC)c3)cc(C(=O)NCc3ccco3)c2c1 +548720,CCc1cc2c(cc1)nc(-c1cc(OC)ccc1)cc2C(=O)NCc1ccco1,387.17032,[M+H]+,20.0,test,CCc1ccc2nc(-c3cccc(OC)c3)cc(C(=O)NCc3ccco3)c2c1 +548721,CCc1cc2c(cc1)nc(-c1cc(OC)ccc1)cc2C(=O)NCc1ccco1,387.17032,[M+H]+,45.0,test,CCc1ccc2nc(-c3cccc(OC)c3)cc(C(=O)NCc3ccco3)c2c1 +548722,CCc1cc2c(cc1)nc(-c1cc(OC)ccc1)cc2C(=O)NCc1ccco1,387.17032,[M+H]+,60.0,test,CCc1ccc2nc(-c3cccc(OC)c3)cc(C(=O)NCc3ccco3)c2c1 +548723,CCc1cc2c(cc1)nc(-c1cc(OC)ccc1)cc2C(=O)NCc1ccco1,387.17032,[M+H]+,20.0,test,CCc1ccc2nc(-c3cccc(OC)c3)cc(C(=O)NCc3ccco3)c2c1 +548724,CC(C)CC(C(=O)Nc1ccc2ccccc2c1)N1C(=O)c2ccccc2C1=O,385.15577,[M-H]-,20.0,test,CC(C)CC(C(=O)Nc1ccc2ccccc2c1)N1C(=O)c2ccccc2C1=O +548725,CC(C)CC(C(=O)Nc1ccc2ccccc2c1)N1C(=O)c2ccccc2C1=O,385.15577,[M-H]-,20.0,test,CC(C)CC(C(=O)Nc1ccc2ccccc2c1)N1C(=O)c2ccccc2C1=O +548726,CC(C)CC(C(=O)Nc1ccc2ccccc2c1)N1C(=O)c2ccccc2C1=O,385.15577,[M-H]-,45.0,test,CC(C)CC(C(=O)Nc1ccc2ccccc2c1)N1C(=O)c2ccccc2C1=O +548727,CC(C)CC(C(=O)Nc1ccc2ccccc2c1)N1C(=O)c2ccccc2C1=O,385.15577,[M-H]-,60.0,test,CC(C)CC(C(=O)Nc1ccc2ccccc2c1)N1C(=O)c2ccccc2C1=O +548728,CC(C)CC(C(=O)Nc1ccc2ccccc2c1)N1C(=O)c2ccccc2C1=O,385.15577,[M-H]-,20.0,test,CC(C)CC(C(=O)Nc1ccc2ccccc2c1)N1C(=O)c2ccccc2C1=O +548729,CC(C)CC(C(=O)Nc1ccc2ccccc2c1)N1C(=O)c2ccccc2C1=O,385.15577,[M-H]-,45.0,test,CC(C)CC(C(=O)Nc1ccc2ccccc2c1)N1C(=O)c2ccccc2C1=O +548730,CC(C)CC(C(=O)Nc1ccc2ccccc2c1)N1C(=O)c2ccccc2C1=O,385.15577,[M-H]-,60.0,test,CC(C)CC(C(=O)Nc1ccc2ccccc2c1)N1C(=O)c2ccccc2C1=O +548731,CC(C)CC(C(=O)Nc1ccc2ccccc2c1)N1C(=O)c2ccccc2C1=O,385.15577,[M-H]-,20.0,test,CC(C)CC(C(=O)Nc1ccc2ccccc2c1)N1C(=O)c2ccccc2C1=O +548732,CC(C)CC(C(=O)Nc1ccc2ccccc2c1)N1C(=O)c2ccccc2C1=O,431.16125,[M+FA]-,20.0,test,CC(C)CC(C(=O)Nc1ccc2ccccc2c1)N1C(=O)c2ccccc2C1=O +548733,CC(C)CC(C(=O)Nc1ccc2ccccc2c1)N1C(=O)c2ccccc2C1=O,431.16125,[M+FA]-,20.0,test,CC(C)CC(C(=O)Nc1ccc2ccccc2c1)N1C(=O)c2ccccc2C1=O +548734,CC(C)CC(C(=O)Nc1ccc2ccccc2c1)N1C(=O)c2ccccc2C1=O,431.16125,[M+FA]-,60.0,test,CC(C)CC(C(=O)Nc1ccc2ccccc2c1)N1C(=O)c2ccccc2C1=O +548735,CC(C)CC(C(=O)Nc1ccc2ccccc2c1)N1C(=O)c2ccccc2C1=O,431.16125,[M+FA]-,30.0,test,CC(C)CC(C(=O)Nc1ccc2ccccc2c1)N1C(=O)c2ccccc2C1=O +548736,CC(C)CC(C(=O)Nc1ccc2ccccc2c1)N1C(=O)c2ccccc2C1=O,431.16125,[M+FA]-,20.0,test,CC(C)CC(C(=O)Nc1ccc2ccccc2c1)N1C(=O)c2ccccc2C1=O +548737,CC(C)CC(C(=O)Nc1ccc2ccccc2c1)N1C(=O)c2ccccc2C1=O,387.17032,[M+H]+,20.0,test,CC(C)CC(C(=O)Nc1ccc2ccccc2c1)N1C(=O)c2ccccc2C1=O +548738,CC(C)CC(C(=O)Nc1ccc2ccccc2c1)N1C(=O)c2ccccc2C1=O,387.17032,[M+H]+,20.0,test,CC(C)CC(C(=O)Nc1ccc2ccccc2c1)N1C(=O)c2ccccc2C1=O +548739,CC(C)CC(C(=O)Nc1ccc2ccccc2c1)N1C(=O)c2ccccc2C1=O,387.17032,[M+H]+,60.0,test,CC(C)CC(C(=O)Nc1ccc2ccccc2c1)N1C(=O)c2ccccc2C1=O +548740,CC(C)CC(C(=O)Nc1ccc2ccccc2c1)N1C(=O)c2ccccc2C1=O,387.17032,[M+H]+,15.0,test,CC(C)CC(C(=O)Nc1ccc2ccccc2c1)N1C(=O)c2ccccc2C1=O +548741,CC(C)CC(C(=O)Nc1ccc2ccccc2c1)N1C(=O)c2ccccc2C1=O,387.17032,[M+H]+,20.0,test,CC(C)CC(C(=O)Nc1ccc2ccccc2c1)N1C(=O)c2ccccc2C1=O +548742,CC(C)CC(C(=O)Nc1ccc2ccccc2c1)N1C(=O)c2ccccc2C1=O,387.17032,[M+H]+,60.0,test,CC(C)CC(C(=O)Nc1ccc2ccccc2c1)N1C(=O)c2ccccc2C1=O +548743,CC(C)CC(C(=O)Nc1ccc2ccccc2c1)N1C(=O)c2ccccc2C1=O,387.17032,[M+H]+,15.0,test,CC(C)CC(C(=O)Nc1ccc2ccccc2c1)N1C(=O)c2ccccc2C1=O +548744,CC(C)CC(C(=O)Nc1ccc2ccccc2c1)N1C(=O)c2ccccc2C1=O,387.17032,[M+H]+,20.0,test,CC(C)CC(C(=O)Nc1ccc2ccccc2c1)N1C(=O)c2ccccc2C1=O +548745,Cc1ccc(-c2cccc(CNC(=O)Nc3cc(N4C(=O)CNC4=O)ccc3)c2)cc1,413.16192,[M-H]-,20.0,test,Cc1ccc(-c2cccc(CNC(=O)Nc3cccc(N4C(=O)CNC4=O)c3)c2)cc1 +548746,Cc1ccc(-c2cccc(CNC(=O)Nc3cc(N4C(=O)CNC4=O)ccc3)c2)cc1,413.16192,[M-H]-,20.0,test,Cc1ccc(-c2cccc(CNC(=O)Nc3cccc(N4C(=O)CNC4=O)c3)c2)cc1 +548747,Cc1ccc(-c2cccc(CNC(=O)Nc3cc(N4C(=O)CNC4=O)ccc3)c2)cc1,413.16192,[M-H]-,60.0,test,Cc1ccc(-c2cccc(CNC(=O)Nc3cccc(N4C(=O)CNC4=O)c3)c2)cc1 +548748,Cc1ccc(-c2cccc(CNC(=O)Nc3cc(N4C(=O)CNC4=O)ccc3)c2)cc1,413.16192,[M-H]-,20.0,test,Cc1ccc(-c2cccc(CNC(=O)Nc3cccc(N4C(=O)CNC4=O)c3)c2)cc1 +548749,Cc1ccc(-c2cccc(CNC(=O)Nc3cc(N4C(=O)CNC4=O)ccc3)c2)cc1,413.16192,[M-H]-,45.0,test,Cc1ccc(-c2cccc(CNC(=O)Nc3cccc(N4C(=O)CNC4=O)c3)c2)cc1 +548750,Cc1ccc(-c2cccc(CNC(=O)Nc3cc(N4C(=O)CNC4=O)ccc3)c2)cc1,413.16192,[M-H]-,60.0,test,Cc1ccc(-c2cccc(CNC(=O)Nc3cccc(N4C(=O)CNC4=O)c3)c2)cc1 +548751,Cc1ccc(-c2cccc(CNC(=O)Nc3cc(N4C(=O)CNC4=O)ccc3)c2)cc1,413.16192,[M-H]-,20.0,test,Cc1ccc(-c2cccc(CNC(=O)Nc3cccc(N4C(=O)CNC4=O)c3)c2)cc1 +548752,Cc1ccc(-c2cccc(CNC(=O)Nc3cc(N4C(=O)CNC4=O)ccc3)c2)cc1,413.16192,[M-H]-,45.0,test,Cc1ccc(-c2cccc(CNC(=O)Nc3cccc(N4C(=O)CNC4=O)c3)c2)cc1 +548753,Cc1ccc(-c2cccc(CNC(=O)Nc3cc(N4C(=O)CNC4=O)ccc3)c2)cc1,415.17647,[M+H]+,20.0,test,Cc1ccc(-c2cccc(CNC(=O)Nc3cccc(N4C(=O)CNC4=O)c3)c2)cc1 +548754,Cc1ccc(-c2cccc(CNC(=O)Nc3cc(N4C(=O)CNC4=O)ccc3)c2)cc1,415.17647,[M+H]+,20.0,test,Cc1ccc(-c2cccc(CNC(=O)Nc3cccc(N4C(=O)CNC4=O)c3)c2)cc1 +548755,Cc1ccc(-c2cccc(CNC(=O)Nc3cc(N4C(=O)CNC4=O)ccc3)c2)cc1,415.17647,[M+H]+,60.0,test,Cc1ccc(-c2cccc(CNC(=O)Nc3cccc(N4C(=O)CNC4=O)c3)c2)cc1 +548756,Cc1ccc(-c2cccc(CNC(=O)Nc3cc(N4C(=O)CNC4=O)ccc3)c2)cc1,415.17647,[M+H]+,15.0,test,Cc1ccc(-c2cccc(CNC(=O)Nc3cccc(N4C(=O)CNC4=O)c3)c2)cc1 +548757,Cc1ccc(-c2cccc(CNC(=O)Nc3cc(N4C(=O)CNC4=O)ccc3)c2)cc1,415.17647,[M+H]+,20.0,test,Cc1ccc(-c2cccc(CNC(=O)Nc3cccc(N4C(=O)CNC4=O)c3)c2)cc1 +548758,Cc1c(-n2c(CCC(=O)O)ccc2-c2ccc(-n3ccnc3)cc2)ccc(C(N)=O)c1,415.17647,[M+H]+,20.0,test,Cc1cc(C(N)=O)ccc1-n1c(CCC(=O)O)ccc1-c1ccc(-n2ccnc2)cc1 +548759,Cc1c(-n2c(CCC(=O)O)ccc2-c2ccc(-n3ccnc3)cc2)ccc(C(N)=O)c1,415.17647,[M+H]+,20.0,test,Cc1cc(C(N)=O)ccc1-n1c(CCC(=O)O)ccc1-c1ccc(-n2ccnc2)cc1 +548760,Cc1c(-n2c(CCC(=O)O)ccc2-c2ccc(-n3ccnc3)cc2)ccc(C(N)=O)c1,415.17647,[M+H]+,60.0,test,Cc1cc(C(N)=O)ccc1-n1c(CCC(=O)O)ccc1-c1ccc(-n2ccnc2)cc1 +548761,Cc1c(-n2c(CCC(=O)O)ccc2-c2ccc(-n3ccnc3)cc2)ccc(C(N)=O)c1,415.17647,[M+H]+,20.0,test,Cc1cc(C(N)=O)ccc1-n1c(CCC(=O)O)ccc1-c1ccc(-n2ccnc2)cc1 +548762,Cc1c(-n2c(CCC(=O)O)ccc2-c2ccc(-n3ccnc3)cc2)ccc(C(N)=O)c1,415.17647,[M+H]+,45.0,test,Cc1cc(C(N)=O)ccc1-n1c(CCC(=O)O)ccc1-c1ccc(-n2ccnc2)cc1 +548763,Cc1c(-n2c(CCC(=O)O)ccc2-c2ccc(-n3ccnc3)cc2)ccc(C(N)=O)c1,415.17647,[M+H]+,60.0,test,Cc1cc(C(N)=O)ccc1-n1c(CCC(=O)O)ccc1-c1ccc(-n2ccnc2)cc1 +548764,Cc1c(-n2c(CCC(=O)O)ccc2-c2ccc(-n3ccnc3)cc2)ccc(C(N)=O)c1,415.17647,[M+H]+,20.0,test,Cc1cc(C(N)=O)ccc1-n1c(CCC(=O)O)ccc1-c1ccc(-n2ccnc2)cc1 +548765,Cc1c(-n2c(CCC(=O)O)ccc2-c2ccc(-n3ccnc3)cc2)ccc(C(N)=O)c1,415.17647,[M+H]+,45.0,test,Cc1cc(C(N)=O)ccc1-n1c(CCC(=O)O)ccc1-c1ccc(-n2ccnc2)cc1 +548766,C[C@@H](NC(=O)OCc1ccccc1)c1ccc(C(=O)Nc2c3cc[nH]c3ncc2)cc1,413.16192,[M-H]-,20.0,test,C[C@@H](NC(=O)OCc1ccccc1)c1ccc(C(=O)Nc2ccnc3[nH]ccc23)cc1 +548767,C[C@@H](NC(=O)OCc1ccccc1)c1ccc(C(=O)Nc2c3cc[nH]c3ncc2)cc1,413.16192,[M-H]-,20.0,test,C[C@@H](NC(=O)OCc1ccccc1)c1ccc(C(=O)Nc2ccnc3[nH]ccc23)cc1 +548768,C[C@@H](NC(=O)OCc1ccccc1)c1ccc(C(=O)Nc2c3cc[nH]c3ncc2)cc1,413.16192,[M-H]-,60.0,test,C[C@@H](NC(=O)OCc1ccccc1)c1ccc(C(=O)Nc2ccnc3[nH]ccc23)cc1 +548769,C[C@@H](NC(=O)OCc1ccccc1)c1ccc(C(=O)Nc2c3cc[nH]c3ncc2)cc1,413.16192,[M-H]-,20.0,test,C[C@@H](NC(=O)OCc1ccccc1)c1ccc(C(=O)Nc2ccnc3[nH]ccc23)cc1 +548770,C[C@@H](NC(=O)OCc1ccccc1)c1ccc(C(=O)Nc2c3cc[nH]c3ncc2)cc1,413.16192,[M-H]-,45.0,test,C[C@@H](NC(=O)OCc1ccccc1)c1ccc(C(=O)Nc2ccnc3[nH]ccc23)cc1 +548771,C[C@@H](NC(=O)OCc1ccccc1)c1ccc(C(=O)Nc2c3cc[nH]c3ncc2)cc1,413.16192,[M-H]-,60.0,test,C[C@@H](NC(=O)OCc1ccccc1)c1ccc(C(=O)Nc2ccnc3[nH]ccc23)cc1 +548772,C[C@@H](NC(=O)OCc1ccccc1)c1ccc(C(=O)Nc2c3cc[nH]c3ncc2)cc1,413.16192,[M-H]-,20.0,test,C[C@@H](NC(=O)OCc1ccccc1)c1ccc(C(=O)Nc2ccnc3[nH]ccc23)cc1 +548773,C[C@@H](NC(=O)OCc1ccccc1)c1ccc(C(=O)Nc2c3cc[nH]c3ncc2)cc1,413.16192,[M-H]-,45.0,test,C[C@@H](NC(=O)OCc1ccccc1)c1ccc(C(=O)Nc2ccnc3[nH]ccc23)cc1 +548774,C[C@@H](NC(=O)OCc1ccccc1)c1ccc(C(=O)Nc2c3cc[nH]c3ncc2)cc1,415.17647,[M+H]+,20.0,test,C[C@@H](NC(=O)OCc1ccccc1)c1ccc(C(=O)Nc2ccnc3[nH]ccc23)cc1 +548775,C[C@@H](NC(=O)OCc1ccccc1)c1ccc(C(=O)Nc2c3cc[nH]c3ncc2)cc1,415.17647,[M+H]+,20.0,test,C[C@@H](NC(=O)OCc1ccccc1)c1ccc(C(=O)Nc2ccnc3[nH]ccc23)cc1 +548776,C[C@@H](NC(=O)OCc1ccccc1)c1ccc(C(=O)Nc2c3cc[nH]c3ncc2)cc1,415.17647,[M+H]+,60.0,test,C[C@@H](NC(=O)OCc1ccccc1)c1ccc(C(=O)Nc2ccnc3[nH]ccc23)cc1 +548777,C[C@@H](NC(=O)OCc1ccccc1)c1ccc(C(=O)Nc2c3cc[nH]c3ncc2)cc1,415.17647,[M+H]+,30.0,test,C[C@@H](NC(=O)OCc1ccccc1)c1ccc(C(=O)Nc2ccnc3[nH]ccc23)cc1 +548778,C[C@@H](NC(=O)OCc1ccccc1)c1ccc(C(=O)Nc2c3cc[nH]c3ncc2)cc1,415.17647,[M+H]+,20.0,test,C[C@@H](NC(=O)OCc1ccccc1)c1ccc(C(=O)Nc2ccnc3[nH]ccc23)cc1 +548779,C[C@@H](NC(=O)OCc1ccccc1)c1ccc(C(=O)Nc2c3cc[nH]c3ncc2)cc1,415.17647,[M+H]+,60.0,test,C[C@@H](NC(=O)OCc1ccccc1)c1ccc(C(=O)Nc2ccnc3[nH]ccc23)cc1 +548780,C[C@@H](NC(=O)OCc1ccccc1)c1ccc(C(=O)Nc2c3cc[nH]c3ncc2)cc1,415.17647,[M+H]+,30.0,test,C[C@@H](NC(=O)OCc1ccccc1)c1ccc(C(=O)Nc2ccnc3[nH]ccc23)cc1 +548781,C[C@@H](NC(=O)OCc1ccccc1)c1ccc(C(=O)Nc2c3cc[nH]c3ncc2)cc1,415.17647,[M+H]+,20.0,test,C[C@@H](NC(=O)OCc1ccccc1)c1ccc(C(=O)Nc2ccnc3[nH]ccc23)cc1 +548782,CC(Oc1ccccc1)C(=O)N1CCc2c(nc3cc(-c4ccccc4)[nH]n3c2=O)C1,413.16192,[M-H]-,20.0,test,CC(Oc1ccccc1)C(=O)N1CCc2c(nc3cc(-c4ccccc4)[nH]n3c2=O)C1 +548783,CC(Oc1ccccc1)C(=O)N1CCc2c(nc3cc(-c4ccccc4)[nH]n3c2=O)C1,413.16192,[M-H]-,20.0,test,CC(Oc1ccccc1)C(=O)N1CCc2c(nc3cc(-c4ccccc4)[nH]n3c2=O)C1 +548784,CC(Oc1ccccc1)C(=O)N1CCc2c(nc3cc(-c4ccccc4)[nH]n3c2=O)C1,413.16192,[M-H]-,45.0,test,CC(Oc1ccccc1)C(=O)N1CCc2c(nc3cc(-c4ccccc4)[nH]n3c2=O)C1 +548785,CC(Oc1ccccc1)C(=O)N1CCc2c(nc3cc(-c4ccccc4)[nH]n3c2=O)C1,413.16192,[M-H]-,60.0,test,CC(Oc1ccccc1)C(=O)N1CCc2c(nc3cc(-c4ccccc4)[nH]n3c2=O)C1 +548786,CC(Oc1ccccc1)C(=O)N1CCc2c(nc3cc(-c4ccccc4)[nH]n3c2=O)C1,413.16192,[M-H]-,20.0,test,CC(Oc1ccccc1)C(=O)N1CCc2c(nc3cc(-c4ccccc4)[nH]n3c2=O)C1 +548787,CC(Oc1ccccc1)C(=O)N1CCc2c(nc3cc(-c4ccccc4)[nH]n3c2=O)C1,413.16192,[M-H]-,60.0,test,CC(Oc1ccccc1)C(=O)N1CCc2c(nc3cc(-c4ccccc4)[nH]n3c2=O)C1 +548788,CC(Oc1ccccc1)C(=O)N1CCc2c(nc3cc(-c4ccccc4)[nH]n3c2=O)C1,413.16192,[M-H]-,45.0,test,CC(Oc1ccccc1)C(=O)N1CCc2c(nc3cc(-c4ccccc4)[nH]n3c2=O)C1 +548789,CC(Oc1ccccc1)C(=O)N1CCc2c(nc3cc(-c4ccccc4)[nH]n3c2=O)C1,413.16192,[M-H]-,20.0,test,CC(Oc1ccccc1)C(=O)N1CCc2c(nc3cc(-c4ccccc4)[nH]n3c2=O)C1 +548790,C[C@@H](NC(=O)OCc1ccccc1)c1ccc(C(=O)Nc2ccnc3[nH]ccc23)cc1,413.16192,[M-H]-,20.0,test,C[C@@H](NC(=O)OCc1ccccc1)c1ccc(C(=O)Nc2ccnc3[nH]ccc23)cc1 +548791,C[C@@H](NC(=O)OCc1ccccc1)c1ccc(C(=O)Nc2ccnc3[nH]ccc23)cc1,413.16192,[M-H]-,20.0,test,C[C@@H](NC(=O)OCc1ccccc1)c1ccc(C(=O)Nc2ccnc3[nH]ccc23)cc1 +548792,C[C@@H](NC(=O)OCc1ccccc1)c1ccc(C(=O)Nc2ccnc3[nH]ccc23)cc1,413.16192,[M-H]-,45.0,test,C[C@@H](NC(=O)OCc1ccccc1)c1ccc(C(=O)Nc2ccnc3[nH]ccc23)cc1 +548793,C[C@@H](NC(=O)OCc1ccccc1)c1ccc(C(=O)Nc2ccnc3[nH]ccc23)cc1,413.16192,[M-H]-,60.0,test,C[C@@H](NC(=O)OCc1ccccc1)c1ccc(C(=O)Nc2ccnc3[nH]ccc23)cc1 +548794,C[C@@H](NC(=O)OCc1ccccc1)c1ccc(C(=O)Nc2ccnc3[nH]ccc23)cc1,413.16192,[M-H]-,20.0,test,C[C@@H](NC(=O)OCc1ccccc1)c1ccc(C(=O)Nc2ccnc3[nH]ccc23)cc1 +548795,C[C@@H](NC(=O)OCc1ccccc1)c1ccc(C(=O)Nc2ccnc3[nH]ccc23)cc1,413.16192,[M-H]-,45.0,test,C[C@@H](NC(=O)OCc1ccccc1)c1ccc(C(=O)Nc2ccnc3[nH]ccc23)cc1 +548796,C[C@@H](NC(=O)OCc1ccccc1)c1ccc(C(=O)Nc2ccnc3[nH]ccc23)cc1,413.16192,[M-H]-,60.0,test,C[C@@H](NC(=O)OCc1ccccc1)c1ccc(C(=O)Nc2ccnc3[nH]ccc23)cc1 +548797,C[C@@H](NC(=O)OCc1ccccc1)c1ccc(C(=O)Nc2ccnc3[nH]ccc23)cc1,413.16192,[M-H]-,20.0,test,C[C@@H](NC(=O)OCc1ccccc1)c1ccc(C(=O)Nc2ccnc3[nH]ccc23)cc1 +548798,C[C@@H](NC(=O)OCc1ccccc1)c1ccc(C(=O)Nc2ccnc3[nH]ccc23)cc1,459.16739,[M+FA]-,20.0,test,C[C@@H](NC(=O)OCc1ccccc1)c1ccc(C(=O)Nc2ccnc3[nH]ccc23)cc1 +548799,C[C@@H](NC(=O)OCc1ccccc1)c1ccc(C(=O)Nc2ccnc3[nH]ccc23)cc1,459.16739,[M+FA]-,20.0,test,C[C@@H](NC(=O)OCc1ccccc1)c1ccc(C(=O)Nc2ccnc3[nH]ccc23)cc1 +548800,Cc1ccc(-n2ccnc2N2CCN(C(=O)c3cc(=O)c4ccccc4o3)CC2)cc1,415.17647,[M+H]+,20.0,test,Cc1ccc(-n2ccnc2N2CCN(C(=O)c3cc(=O)c4ccccc4o3)CC2)cc1 +548801,Cc1ccc(-n2ccnc2N2CCN(C(=O)c3cc(=O)c4ccccc4o3)CC2)cc1,415.17647,[M+H]+,20.0,test,Cc1ccc(-n2ccnc2N2CCN(C(=O)c3cc(=O)c4ccccc4o3)CC2)cc1 +548802,Cc1ccc(-n2ccnc2N2CCN(C(=O)c3cc(=O)c4ccccc4o3)CC2)cc1,415.17647,[M+H]+,60.0,test,Cc1ccc(-n2ccnc2N2CCN(C(=O)c3cc(=O)c4ccccc4o3)CC2)cc1 +548803,Cc1ccc(-n2ccnc2N2CCN(C(=O)c3cc(=O)c4ccccc4o3)CC2)cc1,415.17647,[M+H]+,20.0,test,Cc1ccc(-n2ccnc2N2CCN(C(=O)c3cc(=O)c4ccccc4o3)CC2)cc1 +548804,Cc1ccc(-n2ccnc2N2CCN(C(=O)c3cc(=O)c4ccccc4o3)CC2)cc1,415.17647,[M+H]+,60.0,test,Cc1ccc(-n2ccnc2N2CCN(C(=O)c3cc(=O)c4ccccc4o3)CC2)cc1 +548805,Cc1ccc(-n2ccnc2N2CCN(C(=O)c3cc(=O)c4ccccc4o3)CC2)cc1,415.17647,[M+H]+,20.0,test,Cc1ccc(-n2ccnc2N2CCN(C(=O)c3cc(=O)c4ccccc4o3)CC2)cc1 +548806,C[C@@H](NC(=O)OCc1ccccc1)c1ccc(C(=O)Nc2ccnc3[nH]ccc23)cc1,415.17647,[M+H]+,20.0,test,C[C@@H](NC(=O)OCc1ccccc1)c1ccc(C(=O)Nc2ccnc3[nH]ccc23)cc1 +548807,C[C@@H](NC(=O)OCc1ccccc1)c1ccc(C(=O)Nc2ccnc3[nH]ccc23)cc1,415.17647,[M+H]+,20.0,test,C[C@@H](NC(=O)OCc1ccccc1)c1ccc(C(=O)Nc2ccnc3[nH]ccc23)cc1 +548808,C[C@@H](NC(=O)OCc1ccccc1)c1ccc(C(=O)Nc2ccnc3[nH]ccc23)cc1,415.17647,[M+H]+,30.0,test,C[C@@H](NC(=O)OCc1ccccc1)c1ccc(C(=O)Nc2ccnc3[nH]ccc23)cc1 +548809,C[C@@H](NC(=O)OCc1ccccc1)c1ccc(C(=O)Nc2ccnc3[nH]ccc23)cc1,415.17647,[M+H]+,60.0,test,C[C@@H](NC(=O)OCc1ccccc1)c1ccc(C(=O)Nc2ccnc3[nH]ccc23)cc1 +548810,C[C@@H](NC(=O)OCc1ccccc1)c1ccc(C(=O)Nc2ccnc3[nH]ccc23)cc1,415.17647,[M+H]+,20.0,test,C[C@@H](NC(=O)OCc1ccccc1)c1ccc(C(=O)Nc2ccnc3[nH]ccc23)cc1 +548811,C[C@@H](NC(=O)OCc1ccccc1)c1ccc(C(=O)Nc2ccnc3[nH]ccc23)cc1,415.17647,[M+H]+,45.0,test,C[C@@H](NC(=O)OCc1ccccc1)c1ccc(C(=O)Nc2ccnc3[nH]ccc23)cc1 +548812,C[C@@H](NC(=O)OCc1ccccc1)c1ccc(C(=O)Nc2ccnc3[nH]ccc23)cc1,415.17647,[M+H]+,60.0,test,C[C@@H](NC(=O)OCc1ccccc1)c1ccc(C(=O)Nc2ccnc3[nH]ccc23)cc1 +548813,C[C@@H](NC(=O)OCc1ccccc1)c1ccc(C(=O)Nc2ccnc3[nH]ccc23)cc1,415.17647,[M+H]+,20.0,test,C[C@@H](NC(=O)OCc1ccccc1)c1ccc(C(=O)Nc2ccnc3[nH]ccc23)cc1 +548814,CC(Oc1ccccc1)C(=O)N1CCc2c(nc3cc(-c4ccccc4)[nH]n3c2=O)C1,415.17647,[M+H]+,20.0,test,CC(Oc1ccccc1)C(=O)N1CCc2c(nc3cc(-c4ccccc4)[nH]n3c2=O)C1 +548815,CC(Oc1ccccc1)C(=O)N1CCc2c(nc3cc(-c4ccccc4)[nH]n3c2=O)C1,415.17647,[M+H]+,20.0,test,CC(Oc1ccccc1)C(=O)N1CCc2c(nc3cc(-c4ccccc4)[nH]n3c2=O)C1 +548816,CC(Oc1ccccc1)C(=O)N1CCc2c(nc3cc(-c4ccccc4)[nH]n3c2=O)C1,415.17647,[M+H]+,45.0,test,CC(Oc1ccccc1)C(=O)N1CCc2c(nc3cc(-c4ccccc4)[nH]n3c2=O)C1 +548817,CC(Oc1ccccc1)C(=O)N1CCc2c(nc3cc(-c4ccccc4)[nH]n3c2=O)C1,415.17647,[M+H]+,60.0,test,CC(Oc1ccccc1)C(=O)N1CCc2c(nc3cc(-c4ccccc4)[nH]n3c2=O)C1 +548818,CC(Oc1ccccc1)C(=O)N1CCc2c(nc3cc(-c4ccccc4)[nH]n3c2=O)C1,415.17647,[M+H]+,20.0,test,CC(Oc1ccccc1)C(=O)N1CCc2c(nc3cc(-c4ccccc4)[nH]n3c2=O)C1 +548819,Cc1ccc(NC(=O)c2ccc(S(=O)(=O)C(C)C)cc2)c(C(=O)c2ccccc2)c1,420.1275,[M-H]-,20.0,test,Cc1ccc(NC(=O)c2ccc(S(=O)(=O)C(C)C)cc2)c(C(=O)c2ccccc2)c1 +548820,Cc1ccc(NC(=O)c2ccc(S(=O)(=O)C(C)C)cc2)c(C(=O)c2ccccc2)c1,420.1275,[M-H]-,20.0,test,Cc1ccc(NC(=O)c2ccc(S(=O)(=O)C(C)C)cc2)c(C(=O)c2ccccc2)c1 +548821,Cc1ccc(NC(=O)c2ccc(S(=O)(=O)C(C)C)cc2)c(C(=O)c2ccccc2)c1,420.1275,[M-H]-,45.0,test,Cc1ccc(NC(=O)c2ccc(S(=O)(=O)C(C)C)cc2)c(C(=O)c2ccccc2)c1 +548822,Cc1ccc(NC(=O)c2ccc(S(=O)(=O)C(C)C)cc2)c(C(=O)c2ccccc2)c1,420.1275,[M-H]-,60.0,test,Cc1ccc(NC(=O)c2ccc(S(=O)(=O)C(C)C)cc2)c(C(=O)c2ccccc2)c1 +548823,Cc1ccc(NC(=O)c2ccc(S(=O)(=O)C(C)C)cc2)c(C(=O)c2ccccc2)c1,420.1275,[M-H]-,20.0,test,Cc1ccc(NC(=O)c2ccc(S(=O)(=O)C(C)C)cc2)c(C(=O)c2ccccc2)c1 +548824,Cc1ccc(NC(=O)c2ccc(S(=O)(=O)C(C)C)cc2)c(C(=O)c2ccccc2)c1,420.1275,[M-H]-,45.0,test,Cc1ccc(NC(=O)c2ccc(S(=O)(=O)C(C)C)cc2)c(C(=O)c2ccccc2)c1 +548825,Cc1ccc(NC(=O)c2ccc(S(=O)(=O)C(C)C)cc2)c(C(=O)c2ccccc2)c1,420.1275,[M-H]-,60.0,test,Cc1ccc(NC(=O)c2ccc(S(=O)(=O)C(C)C)cc2)c(C(=O)c2ccccc2)c1 +548826,Cc1ccc(NC(=O)c2ccc(S(=O)(=O)C(C)C)cc2)c(C(=O)c2ccccc2)c1,420.1275,[M-H]-,20.0,test,Cc1ccc(NC(=O)c2ccc(S(=O)(=O)C(C)C)cc2)c(C(=O)c2ccccc2)c1 +548827,Cc1ccc(NC(=O)c2ccc(S(=O)(=O)C(C)C)cc2)c(C(=O)c2ccccc2)c1,422.14205,[M+H]+,20.0,test,Cc1ccc(NC(=O)c2ccc(S(=O)(=O)C(C)C)cc2)c(C(=O)c2ccccc2)c1 +548828,Cc1ccc(NC(=O)c2ccc(S(=O)(=O)C(C)C)cc2)c(C(=O)c2ccccc2)c1,422.14205,[M+H]+,20.0,test,Cc1ccc(NC(=O)c2ccc(S(=O)(=O)C(C)C)cc2)c(C(=O)c2ccccc2)c1 +548829,Cc1ccc(NC(=O)c2ccc(S(=O)(=O)C(C)C)cc2)c(C(=O)c2ccccc2)c1,422.14205,[M+H]+,60.0,test,Cc1ccc(NC(=O)c2ccc(S(=O)(=O)C(C)C)cc2)c(C(=O)c2ccccc2)c1 +548830,Cc1ccc(NC(=O)c2ccc(S(=O)(=O)C(C)C)cc2)c(C(=O)c2ccccc2)c1,422.14205,[M+H]+,30.0,test,Cc1ccc(NC(=O)c2ccc(S(=O)(=O)C(C)C)cc2)c(C(=O)c2ccccc2)c1 +548831,Cc1ccc(NC(=O)c2ccc(S(=O)(=O)C(C)C)cc2)c(C(=O)c2ccccc2)c1,422.14205,[M+H]+,20.0,test,Cc1ccc(NC(=O)c2ccc(S(=O)(=O)C(C)C)cc2)c(C(=O)c2ccccc2)c1 +548832,CC(=O)Nc1ccc(NC(=O)C2CCCN(c3ccc(-c4ccc(Cl)cc4)nn3)C2)cc1,448.15458,[M-H]-,20.0,test,CC(=O)Nc1ccc(NC(=O)C2CCCN(c3ccc(-c4ccc(Cl)cc4)nn3)C2)cc1 +548833,CC(=O)Nc1ccc(NC(=O)C2CCCN(c3ccc(-c4ccc(Cl)cc4)nn3)C2)cc1,448.15458,[M-H]-,20.0,test,CC(=O)Nc1ccc(NC(=O)C2CCCN(c3ccc(-c4ccc(Cl)cc4)nn3)C2)cc1 +548834,CC(=O)Nc1ccc(NC(=O)C2CCCN(c3ccc(-c4ccc(Cl)cc4)nn3)C2)cc1,448.15458,[M-H]-,45.0,test,CC(=O)Nc1ccc(NC(=O)C2CCCN(c3ccc(-c4ccc(Cl)cc4)nn3)C2)cc1 +548835,CC(=O)Nc1ccc(NC(=O)C2CCCN(c3ccc(-c4ccc(Cl)cc4)nn3)C2)cc1,448.15458,[M-H]-,60.0,test,CC(=O)Nc1ccc(NC(=O)C2CCCN(c3ccc(-c4ccc(Cl)cc4)nn3)C2)cc1 +548836,CC(=O)Nc1ccc(NC(=O)C2CCCN(c3ccc(-c4ccc(Cl)cc4)nn3)C2)cc1,448.15458,[M-H]-,20.0,test,CC(=O)Nc1ccc(NC(=O)C2CCCN(c3ccc(-c4ccc(Cl)cc4)nn3)C2)cc1 +548837,CC(=O)Nc1ccc(NC(=O)C2CCCN(c3ccc(-c4ccc(Cl)cc4)nn3)C2)cc1,484.13125,[M+Cl]-,20.0,test,CC(=O)Nc1ccc(NC(=O)C2CCCN(c3ccc(-c4ccc(Cl)cc4)nn3)C2)cc1 +548838,CC(=O)Nc1ccc(NC(=O)C2CCCN(c3ccc(-c4ccc(Cl)cc4)nn3)C2)cc1,494.16006,[M+FA]-,20.0,test,CC(=O)Nc1ccc(NC(=O)C2CCCN(c3ccc(-c4ccc(Cl)cc4)nn3)C2)cc1 +548839,CC(=O)Nc1ccc(NC(=O)C2CCCN(c3ccc(-c4ccc(Cl)cc4)nn3)C2)cc1,494.16006,[M+FA]-,20.0,test,CC(=O)Nc1ccc(NC(=O)C2CCCN(c3ccc(-c4ccc(Cl)cc4)nn3)C2)cc1 +548840,CC(=O)Nc1ccc(NC(=O)C2CCCN(c3ccc(-c4ccc(Cl)cc4)nn3)C2)cc1,494.16006,[M+FA]-,60.0,test,CC(=O)Nc1ccc(NC(=O)C2CCCN(c3ccc(-c4ccc(Cl)cc4)nn3)C2)cc1 +548841,CC(=O)Nc1ccc(NC(=O)C2CCCN(c3ccc(-c4ccc(Cl)cc4)nn3)C2)cc1,494.16006,[M+FA]-,15.0,test,CC(=O)Nc1ccc(NC(=O)C2CCCN(c3ccc(-c4ccc(Cl)cc4)nn3)C2)cc1 +548842,CC(=O)Nc1ccc(NC(=O)C2CCCN(c3ccc(-c4ccc(Cl)cc4)nn3)C2)cc1,494.16006,[M+FA]-,20.0,test,CC(=O)Nc1ccc(NC(=O)C2CCCN(c3ccc(-c4ccc(Cl)cc4)nn3)C2)cc1 +548843,CC(=O)Nc1ccc(NC(=O)C2CCCN(c3ccc(-c4ccc(Cl)cc4)nn3)C2)cc1,450.16913,[M+H]+,20.0,test,CC(=O)Nc1ccc(NC(=O)C2CCCN(c3ccc(-c4ccc(Cl)cc4)nn3)C2)cc1 +548844,CC(=O)Nc1ccc(NC(=O)C2CCCN(c3ccc(-c4ccc(Cl)cc4)nn3)C2)cc1,450.16913,[M+H]+,20.0,test,CC(=O)Nc1ccc(NC(=O)C2CCCN(c3ccc(-c4ccc(Cl)cc4)nn3)C2)cc1 +548845,CC(=O)Nc1ccc(NC(=O)C2CCCN(c3ccc(-c4ccc(Cl)cc4)nn3)C2)cc1,450.16913,[M+H]+,60.0,test,CC(=O)Nc1ccc(NC(=O)C2CCCN(c3ccc(-c4ccc(Cl)cc4)nn3)C2)cc1 +548846,CC(=O)Nc1ccc(NC(=O)C2CCCN(c3ccc(-c4ccc(Cl)cc4)nn3)C2)cc1,450.16913,[M+H]+,30.0,test,CC(=O)Nc1ccc(NC(=O)C2CCCN(c3ccc(-c4ccc(Cl)cc4)nn3)C2)cc1 +548847,CC(=O)Nc1ccc(NC(=O)C2CCCN(c3ccc(-c4ccc(Cl)cc4)nn3)C2)cc1,450.16913,[M+H]+,20.0,test,CC(=O)Nc1ccc(NC(=O)C2CCCN(c3ccc(-c4ccc(Cl)cc4)nn3)C2)cc1 +548848,CC(=O)N1CCN(c2c(F)cc3c(=O)c(C(=O)Nc4cnccc4)cn(C4CC4)c3c2)CC1,494.18452,[M+FA]-,15.0,test,CC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)Nc2cccnc2)cn3C2CC2)CC1 +548849,CC(=O)N1CCN(c2c(F)cc3c(=O)c(C(=O)Nc4cnccc4)cn(C4CC4)c3c2)CC1,494.18452,[M+FA]-,20.0,test,CC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)Nc2cccnc2)cn3C2CC2)CC1 +548850,CC(=O)N1CCN(c2c(F)cc3c(=O)c(C(=O)Nc4cnccc4)cn(C4CC4)c3c2)CC1,494.18452,[M+FA]-,60.0,test,CC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)Nc2cccnc2)cn3C2CC2)CC1 +548851,CC(=O)N1CCN(c2c(F)cc3c(=O)c(C(=O)Nc4cnccc4)cn(C4CC4)c3c2)CC1,494.18452,[M+FA]-,15.0,test,CC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)Nc2cccnc2)cn3C2CC2)CC1 +548852,CC(=O)N1CCN(c2c(F)cc3c(=O)c(C(=O)Nc4cnccc4)cn(C4CC4)c3c2)CC1,450.19359,[M+H]+,20.0,test,CC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)Nc2cccnc2)cn3C2CC2)CC1 +548853,CC(=O)N1CCN(c2c(F)cc3c(=O)c(C(=O)Nc4cnccc4)cn(C4CC4)c3c2)CC1,450.19359,[M+H]+,20.0,test,CC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)Nc2cccnc2)cn3C2CC2)CC1 +548854,CC(=O)N1CCN(c2c(F)cc3c(=O)c(C(=O)Nc4cnccc4)cn(C4CC4)c3c2)CC1,450.19359,[M+H]+,60.0,test,CC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)Nc2cccnc2)cn3C2CC2)CC1 +548855,CC(=O)N1CCN(c2c(F)cc3c(=O)c(C(=O)Nc4cnccc4)cn(C4CC4)c3c2)CC1,450.19359,[M+H]+,20.0,test,CC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)Nc2cccnc2)cn3C2CC2)CC1 +548856,CC(=O)N1CCN(c2c(F)cc3c(=O)c(C(=O)Nc4cnccc4)cn(C4CC4)c3c2)CC1,450.19359,[M+H]+,45.0,test,CC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)Nc2cccnc2)cn3C2CC2)CC1 +548857,COc1ccc(CCC(=O)NCCn2ncc3c(=O)n(Cc4ccccc4F)cnc32)cc1,494.18452,[M+FA]-,60.0,test,COc1ccc(CCC(=O)NCCn2ncc3c(=O)n(Cc4ccccc4F)cnc32)cc1 +548858,COc1ccc(CCC(=O)NCCn2ncc3c(=O)n(Cc4ccccc4F)cnc32)cc1,494.18452,[M+FA]-,15.0,test,COc1ccc(CCC(=O)NCCn2ncc3c(=O)n(Cc4ccccc4F)cnc32)cc1 +548859,COc1ccc(CCC(=O)NCCn2ncc3c(=O)n(Cc4ccccc4F)cnc32)cc1,494.18452,[M+FA]-,20.0,test,COc1ccc(CCC(=O)NCCn2ncc3c(=O)n(Cc4ccccc4F)cnc32)cc1 +548860,COc1ccc(CCC(=O)NCCn2ncc3c(=O)n(Cc4ccccc4F)cnc32)cc1,450.19359,[M+H]+,20.0,test,COc1ccc(CCC(=O)NCCn2ncc3c(=O)n(Cc4ccccc4F)cnc32)cc1 +548861,COc1ccc(CCC(=O)NCCn2ncc3c(=O)n(Cc4ccccc4F)cnc32)cc1,450.19359,[M+H]+,20.0,test,COc1ccc(CCC(=O)NCCn2ncc3c(=O)n(Cc4ccccc4F)cnc32)cc1 +548862,COc1ccc(CCC(=O)NCCn2ncc3c(=O)n(Cc4ccccc4F)cnc32)cc1,450.19359,[M+H]+,60.0,test,COc1ccc(CCC(=O)NCCn2ncc3c(=O)n(Cc4ccccc4F)cnc32)cc1 +548863,COc1ccc(CCC(=O)NCCn2ncc3c(=O)n(Cc4ccccc4F)cnc32)cc1,450.19359,[M+H]+,30.0,test,COc1ccc(CCC(=O)NCCn2ncc3c(=O)n(Cc4ccccc4F)cnc32)cc1 +548864,COc1ccc(CCC(=O)NCCn2ncc3c(=O)n(Cc4ccccc4F)cnc32)cc1,450.19359,[M+H]+,20.0,test,COc1ccc(CCC(=O)NCCn2ncc3c(=O)n(Cc4ccccc4F)cnc32)cc1 +548865,COc1ccc(CCC(=O)NCCn2ncc3c(=O)n(Cc4ccccc4F)cnc32)cc1,450.19359,[M+H]+,60.0,test,COc1ccc(CCC(=O)NCCn2ncc3c(=O)n(Cc4ccccc4F)cnc32)cc1 +548866,COc1ccc(CCC(=O)NCCn2ncc3c(=O)n(Cc4ccccc4F)cnc32)cc1,450.19359,[M+H]+,30.0,test,COc1ccc(CCC(=O)NCCn2ncc3c(=O)n(Cc4ccccc4F)cnc32)cc1 +548867,COc1ccc(CCC(=O)NCCn2ncc3c(=O)n(Cc4ccccc4F)cnc32)cc1,450.19359,[M+H]+,20.0,test,COc1ccc(CCC(=O)NCCn2ncc3c(=O)n(Cc4ccccc4F)cnc32)cc1 +548868,COc1c(-n2cnc(C)c2)ccc(Nc2nc3c(CCCC3c3ccccc3)s2)c1,415.15981,[M-H]-,45.0,test,COc1cc(Nc2nc3c(s2)CCCC3c2ccccc2)ccc1-n1cnc(C)c1 +548869,COc1c(-n2cnc(C)c2)ccc(Nc2nc3c(CCCC3c3ccccc3)s2)c1,415.15981,[M-H]-,45.0,test,COc1cc(Nc2nc3c(s2)CCCC3c2ccccc2)ccc1-n1cnc(C)c1 +548870,COc1c(-n2cnc(C)c2)ccc(Nc2nc3c(CCCC3c3ccccc3)s2)c1,415.15981,[M-H]-,60.0,test,COc1cc(Nc2nc3c(s2)CCCC3c2ccccc2)ccc1-n1cnc(C)c1 +548871,COc1c(-n2cnc(C)c2)ccc(Nc2nc3c(CCCC3c3ccccc3)s2)c1,415.15981,[M-H]-,45.0,test,COc1cc(Nc2nc3c(s2)CCCC3c2ccccc2)ccc1-n1cnc(C)c1 +548872,COc1c(-n2cnc(C)c2)ccc(Nc2nc3c(CCCC3c3ccccc3)s2)c1,417.17436,[M+H]+,20.0,test,COc1cc(Nc2nc3c(s2)CCCC3c2ccccc2)ccc1-n1cnc(C)c1 +548873,COc1c(-n2cnc(C)c2)ccc(Nc2nc3c(CCCC3c3ccccc3)s2)c1,417.17436,[M+H]+,20.0,test,COc1cc(Nc2nc3c(s2)CCCC3c2ccccc2)ccc1-n1cnc(C)c1 +548874,COc1c(-n2cnc(C)c2)ccc(Nc2nc3c(CCCC3c3ccccc3)s2)c1,417.17436,[M+H]+,60.0,test,COc1cc(Nc2nc3c(s2)CCCC3c2ccccc2)ccc1-n1cnc(C)c1 +548875,COc1c(-n2cnc(C)c2)ccc(Nc2nc3c(CCCC3c3ccccc3)s2)c1,417.17436,[M+H]+,20.0,test,COc1cc(Nc2nc3c(s2)CCCC3c2ccccc2)ccc1-n1cnc(C)c1 +548876,COc1c(-n2cnc(C)c2)ccc(Nc2nc3c(CCCC3c3ccccc3)s2)c1,417.17436,[M+H]+,60.0,test,COc1cc(Nc2nc3c(s2)CCCC3c2ccccc2)ccc1-n1cnc(C)c1 +548877,Cc1nn(-c2cc(N3CCN(c4nc5ccccc5c(C#N)c4)CC3)nc(C)n2)c(C)c1,425.21967,[M+H]+,45.0,test,Cc1cc(C)n(-c2cc(N3CCN(c4cc(C#N)c5ccccc5n4)CC3)nc(C)n2)n1 +548878,Cc1nn(-c2cc(N3CCN(c4nc5ccccc5c(C#N)c4)CC3)nc(C)n2)c(C)c1,425.21967,[M+H]+,45.0,test,Cc1cc(C)n(-c2cc(N3CCN(c4cc(C#N)c5ccccc5n4)CC3)nc(C)n2)n1 +548879,Cc1nn(-c2cc(N3CCN(c4nc5ccccc5c(C#N)c4)CC3)nc(C)n2)c(C)c1,425.21967,[M+H]+,20.0,test,Cc1cc(C)n(-c2cc(N3CCN(c4cc(C#N)c5ccccc5n4)CC3)nc(C)n2)n1 +548880,Cc1nn(-c2cc(N3CCN(c4nc5ccccc5c(C#N)c4)CC3)nc(C)n2)c(C)c1,425.21967,[M+H]+,60.0,test,Cc1cc(C)n(-c2cc(N3CCN(c4cc(C#N)c5ccccc5n4)CC3)nc(C)n2)n1 +548881,Cc1nn(-c2cc(N3CCN(c4nc5ccccc5c(C#N)c4)CC3)nc(C)n2)c(C)c1,425.21967,[M+H]+,45.0,test,Cc1cc(C)n(-c2cc(N3CCN(c4cc(C#N)c5ccccc5n4)CC3)nc(C)n2)n1 +548882,CC(=O)N1CCN(c2ccccc2CNC(=O)c2c(C)onc2-c2ccccc2Cl)CC1,451.15424,[M-H]-,20.0,test,CC(=O)N1CCN(c2ccccc2CNC(=O)c2c(-c3ccccc3Cl)noc2C)CC1 +548883,CC(=O)N1CCN(c2ccccc2CNC(=O)c2c(C)onc2-c2ccccc2Cl)CC1,451.15424,[M-H]-,60.0,test,CC(=O)N1CCN(c2ccccc2CNC(=O)c2c(-c3ccccc3Cl)noc2C)CC1 +548884,CC(=O)N1CCN(c2ccccc2CNC(=O)c2c(C)onc2-c2ccccc2Cl)CC1,497.15972,[M+FA]-,20.0,test,CC(=O)N1CCN(c2ccccc2CNC(=O)c2c(-c3ccccc3Cl)noc2C)CC1 +548885,CC(=O)N1CCN(c2ccccc2CNC(=O)c2c(C)onc2-c2ccccc2Cl)CC1,497.15972,[M+FA]-,20.0,test,CC(=O)N1CCN(c2ccccc2CNC(=O)c2c(-c3ccccc3Cl)noc2C)CC1 +548886,CC(=O)N1CCN(c2ccccc2CNC(=O)c2c(C)onc2-c2ccccc2Cl)CC1,497.15972,[M+FA]-,60.0,test,CC(=O)N1CCN(c2ccccc2CNC(=O)c2c(-c3ccccc3Cl)noc2C)CC1 +548887,CC(=O)N1CCN(c2ccccc2CNC(=O)c2c(C)onc2-c2ccccc2Cl)CC1,497.15972,[M+FA]-,15.0,test,CC(=O)N1CCN(c2ccccc2CNC(=O)c2c(-c3ccccc3Cl)noc2C)CC1 +548888,CC(=O)N1CCN(c2ccccc2CNC(=O)c2c(C)onc2-c2ccccc2Cl)CC1,497.15972,[M+FA]-,20.0,test,CC(=O)N1CCN(c2ccccc2CNC(=O)c2c(-c3ccccc3Cl)noc2C)CC1 +548889,CC(=O)N1CCN(c2ccccc2CNC(=O)c2c(C)onc2-c2ccccc2Cl)CC1,453.16879,[M+H]+,20.0,test,CC(=O)N1CCN(c2ccccc2CNC(=O)c2c(-c3ccccc3Cl)noc2C)CC1 +548890,CC(=O)N1CCN(c2ccccc2CNC(=O)c2c(C)onc2-c2ccccc2Cl)CC1,453.16879,[M+H]+,20.0,test,CC(=O)N1CCN(c2ccccc2CNC(=O)c2c(-c3ccccc3Cl)noc2C)CC1 +548891,CC(=O)N1CCN(c2ccccc2CNC(=O)c2c(C)onc2-c2ccccc2Cl)CC1,453.16879,[M+H]+,60.0,test,CC(=O)N1CCN(c2ccccc2CNC(=O)c2c(-c3ccccc3Cl)noc2C)CC1 +548892,CC(=O)N1CCN(c2ccccc2CNC(=O)c2c(C)onc2-c2ccccc2Cl)CC1,453.16879,[M+H]+,30.0,test,CC(=O)N1CCN(c2ccccc2CNC(=O)c2c(-c3ccccc3Cl)noc2C)CC1 +548893,CC(=O)N1CCN(c2ccccc2CNC(=O)c2c(C)onc2-c2ccccc2Cl)CC1,453.16879,[M+H]+,20.0,test,CC(=O)N1CCN(c2ccccc2CNC(=O)c2c(-c3ccccc3Cl)noc2C)CC1 +548894,CC(=O)N1CCN(c2ccccc2CNC(=O)c2c(C)onc2-c2ccccc2Cl)CC1,453.16879,[M+H]+,60.0,test,CC(=O)N1CCN(c2ccccc2CNC(=O)c2c(-c3ccccc3Cl)noc2C)CC1 +548895,CC(=O)N1CCN(c2ccccc2CNC(=O)c2c(C)onc2-c2ccccc2Cl)CC1,453.16879,[M+H]+,30.0,test,CC(=O)N1CCN(c2ccccc2CNC(=O)c2c(-c3ccccc3Cl)noc2C)CC1 +548896,CC(=O)N1CCN(c2ccccc2CNC(=O)c2c(C)onc2-c2ccccc2Cl)CC1,453.16879,[M+H]+,20.0,test,CC(=O)N1CCN(c2ccccc2CNC(=O)c2c(-c3ccccc3Cl)noc2C)CC1 +548897,Cc1c(F)ccc(-c2noc(CCC(=O)N3CCCC3CC(O)c3ccc(F)cc3)n2)c1,486.1846,[M+FA]-,20.0,test,Cc1cc(-c2noc(CCC(=O)N3CCCC3CC(O)c3ccc(F)cc3)n2)ccc1F +548898,Cc1c(F)ccc(-c2noc(CCC(=O)N3CCCC3CC(O)c3ccc(F)cc3)n2)c1,486.1846,[M+FA]-,20.0,test,Cc1cc(-c2noc(CCC(=O)N3CCCC3CC(O)c3ccc(F)cc3)n2)ccc1F +548899,Cc1c(F)ccc(-c2noc(CCC(=O)N3CCCC3CC(O)c3ccc(F)cc3)n2)c1,486.1846,[M+FA]-,60.0,test,Cc1cc(-c2noc(CCC(=O)N3CCCC3CC(O)c3ccc(F)cc3)n2)ccc1F +548900,Cc1c(F)ccc(-c2noc(CCC(=O)N3CCCC3CC(O)c3ccc(F)cc3)n2)c1,486.1846,[M+FA]-,15.0,test,Cc1cc(-c2noc(CCC(=O)N3CCCC3CC(O)c3ccc(F)cc3)n2)ccc1F +548901,Cc1c(F)ccc(-c2noc(CCC(=O)N3CCCC3CC(O)c3ccc(F)cc3)n2)c1,486.1846,[M+FA]-,20.0,test,Cc1cc(-c2noc(CCC(=O)N3CCCC3CC(O)c3ccc(F)cc3)n2)ccc1F +548902,Cc1c(F)ccc(-c2noc(CCC(=O)N3CCCC3CC(O)c3ccc(F)cc3)n2)c1,424.18311,[M+H-H2O]+,20.0,test,Cc1cc(-c2noc(CCC(=O)N3CCCC3CC(O)c3ccc(F)cc3)n2)ccc1F +548903,Cc1c(F)ccc(-c2noc(CCC(=O)N3CCCC3CC(O)c3ccc(F)cc3)n2)c1,424.18311,[M+H-H2O]+,20.0,test,Cc1cc(-c2noc(CCC(=O)N3CCCC3CC(O)c3ccc(F)cc3)n2)ccc1F +548904,Cc1c(F)ccc(-c2noc(CCC(=O)N3CCCC3CC(O)c3ccc(F)cc3)n2)c1,424.18311,[M+H-H2O]+,15.0,test,Cc1cc(-c2noc(CCC(=O)N3CCCC3CC(O)c3ccc(F)cc3)n2)ccc1F +548905,Cc1c(F)ccc(-c2noc(CCC(=O)N3CCCC3CC(O)c3ccc(F)cc3)n2)c1,424.18311,[M+H-H2O]+,60.0,test,Cc1cc(-c2noc(CCC(=O)N3CCCC3CC(O)c3ccc(F)cc3)n2)ccc1F +548906,Cc1c(F)ccc(-c2noc(CCC(=O)N3CCCC3CC(O)c3ccc(F)cc3)n2)c1,424.18311,[M+H-H2O]+,30.0,test,Cc1cc(-c2noc(CCC(=O)N3CCCC3CC(O)c3ccc(F)cc3)n2)ccc1F +548907,Cc1c(F)ccc(-c2noc(CCC(=O)N3CCCC3CC(O)c3ccc(F)cc3)n2)c1,424.18311,[M+H-H2O]+,20.0,test,Cc1cc(-c2noc(CCC(=O)N3CCCC3CC(O)c3ccc(F)cc3)n2)ccc1F +548908,Cc1c(F)ccc(-c2noc(CCC(=O)N3CCCC3CC(O)c3ccc(F)cc3)n2)c1,424.18311,[M+H-H2O]+,60.0,test,Cc1cc(-c2noc(CCC(=O)N3CCCC3CC(O)c3ccc(F)cc3)n2)ccc1F +548909,Cc1c(F)ccc(-c2noc(CCC(=O)N3CCCC3CC(O)c3ccc(F)cc3)n2)c1,424.18311,[M+H-H2O]+,20.0,test,Cc1cc(-c2noc(CCC(=O)N3CCCC3CC(O)c3ccc(F)cc3)n2)ccc1F +548910,Cc1c(F)ccc(-c2noc(CCC(=O)N3CCCC3CC(O)c3ccc(F)cc3)n2)c1,442.19367,[M+H]+,20.0,test,Cc1cc(-c2noc(CCC(=O)N3CCCC3CC(O)c3ccc(F)cc3)n2)ccc1F +548911,Cc1c(F)ccc(-c2noc(CCC(=O)N3CCCC3CC(O)c3ccc(F)cc3)n2)c1,442.19367,[M+H]+,20.0,test,Cc1cc(-c2noc(CCC(=O)N3CCCC3CC(O)c3ccc(F)cc3)n2)ccc1F +548912,Cc1c(F)ccc(-c2noc(CCC(=O)N3CCCC3CC(O)c3ccc(F)cc3)n2)c1,442.19367,[M+H]+,60.0,test,Cc1cc(-c2noc(CCC(=O)N3CCCC3CC(O)c3ccc(F)cc3)n2)ccc1F +548913,Cc1c(F)ccc(-c2noc(CCC(=O)N3CCCC3CC(O)c3ccc(F)cc3)n2)c1,442.19367,[M+H]+,15.0,test,Cc1cc(-c2noc(CCC(=O)N3CCCC3CC(O)c3ccc(F)cc3)n2)ccc1F +548914,Cc1c(F)ccc(-c2noc(CCC(=O)N3CCCC3CC(O)c3ccc(F)cc3)n2)c1,442.19367,[M+H]+,20.0,test,Cc1cc(-c2noc(CCC(=O)N3CCCC3CC(O)c3ccc(F)cc3)n2)ccc1F +548915,COc1ccc(-n2cnc3c2ccc(NCc2ccc(C(C)C)cc2)c3)cc1,372.20704,[M+H]+,20.0,test,COc1ccc(-n2cnc3cc(NCc4ccc(C(C)C)cc4)ccc32)cc1 +548916,COc1ccc(-n2cnc3c2ccc(NCc2ccc(C(C)C)cc2)c3)cc1,372.20704,[M+H]+,20.0,test,COc1ccc(-n2cnc3cc(NCc4ccc(C(C)C)cc4)ccc32)cc1 +548917,COc1ccc(-n2cnc3c2ccc(NCc2ccc(C(C)C)cc2)c3)cc1,372.20704,[M+H]+,60.0,test,COc1ccc(-n2cnc3cc(NCc4ccc(C(C)C)cc4)ccc32)cc1 +548918,COc1ccc(-n2cnc3c2ccc(NCc2ccc(C(C)C)cc2)c3)cc1,372.20704,[M+H]+,20.0,test,COc1ccc(-n2cnc3cc(NCc4ccc(C(C)C)cc4)ccc32)cc1 +548919,COc1ccc(-n2cnc3c2ccc(NCc2ccc(C(C)C)cc2)c3)cc1,372.20704,[M+H]+,60.0,test,COc1ccc(-n2cnc3cc(NCc4ccc(C(C)C)cc4)ccc32)cc1 +548920,COc1ccc(-n2cnc3c2ccc(NCc2ccc(C(C)C)cc2)c3)cc1,372.20704,[M+H]+,20.0,test,COc1ccc(-n2cnc3cc(NCc4ccc(C(C)C)cc4)ccc32)cc1 +548921,COc1ccc(-n2cnc3c2ccc(NCc2ccc(C(C)C)cc2)c3)cc1,372.20704,[M+H]+,20.0,test,COc1ccc(-n2cnc3cc(NCc4ccc(C(C)C)cc4)ccc32)cc1 +548922,COc1ccc(-n2cnc3c2ccc(NCc2ccc(C(C)C)cc2)c3)cc1,372.20704,[M+H]+,20.0,test,COc1ccc(-n2cnc3cc(NCc4ccc(C(C)C)cc4)ccc32)cc1 +548923,COc1ccc(-n2cnc3c2ccc(NCc2ccc(C(C)C)cc2)c3)cc1,372.20704,[M+H]+,60.0,test,COc1ccc(-n2cnc3cc(NCc4ccc(C(C)C)cc4)ccc32)cc1 +548924,COc1ccc(-n2cnc3c2ccc(NCc2ccc(C(C)C)cc2)c3)cc1,372.20704,[M+H]+,20.0,test,COc1ccc(-n2cnc3cc(NCc4ccc(C(C)C)cc4)ccc32)cc1 +548925,COc1ccc(-n2cnc3c2ccc(NCc2ccc(C(C)C)cc2)c3)cc1,372.20704,[M+H]+,60.0,test,COc1ccc(-n2cnc3cc(NCc4ccc(C(C)C)cc4)ccc32)cc1 +548926,COc1ccc(-n2cnc3c2ccc(NCc2ccc(C(C)C)cc2)c3)cc1,372.20704,[M+H]+,20.0,test,COc1ccc(-n2cnc3cc(NCc4ccc(C(C)C)cc4)ccc32)cc1 +548927,CCc1ccc(-c2nc3ccccn3c2CNCc2ccc(OC)cc2)cc1,372.20704,[M+H]+,20.0,test,CCc1ccc(-c2nc3ccccn3c2CNCc2ccc(OC)cc2)cc1 +548928,CCc1ccc(-c2nc3ccccn3c2CNCc2ccc(OC)cc2)cc1,372.20704,[M+H]+,20.0,test,CCc1ccc(-c2nc3ccccn3c2CNCc2ccc(OC)cc2)cc1 +548929,CCc1ccc(-c2nc3ccccn3c2CNCc2ccc(OC)cc2)cc1,372.20704,[M+H]+,45.0,test,CCc1ccc(-c2nc3ccccn3c2CNCc2ccc(OC)cc2)cc1 +548930,CCc1ccc(-c2nc3ccccn3c2CNCc2ccc(OC)cc2)cc1,372.20704,[M+H]+,60.0,test,CCc1ccc(-c2nc3ccccn3c2CNCc2ccc(OC)cc2)cc1 +548931,CCc1ccc(-c2nc3ccccn3c2CNCc2ccc(OC)cc2)cc1,372.20704,[M+H]+,20.0,test,CCc1ccc(-c2nc3ccccn3c2CNCc2ccc(OC)cc2)cc1 +548932,CCc1ccc(-c2nc3ccccn3c2CNCc2ccc(OC)cc2)cc1,372.20704,[M+H]+,60.0,test,CCc1ccc(-c2nc3ccccn3c2CNCc2ccc(OC)cc2)cc1 +548933,CCc1ccc(-c2nc3ccccn3c2CNCc2ccc(OC)cc2)cc1,372.20704,[M+H]+,20.0,test,CCc1ccc(-c2nc3ccccn3c2CNCc2ccc(OC)cc2)cc1 +548934,CCc1ccc(-c2nc3ccccn3c2CNCc2ccc(OC)cc2)cc1,372.20704,[M+H]+,45.0,test,CCc1ccc(-c2nc3ccccn3c2CNCc2ccc(OC)cc2)cc1 +548935,CN(c1ccccc1)c1cc2c(cc1)[C@H](CNc1c(C(=O)O)ccnc1)CCC2,386.1874,[M-H]-,20.0,test,CN(c1ccccc1)c1ccc2c(c1)CCC[C@H]2CNc1cnccc1C(=O)O +548936,CN(c1ccccc1)c1cc2c(cc1)[C@H](CNc1c(C(=O)O)ccnc1)CCC2,386.1874,[M-H]-,20.0,test,CN(c1ccccc1)c1ccc2c(c1)CCC[C@H]2CNc1cnccc1C(=O)O +548937,CN(c1ccccc1)c1cc2c(cc1)[C@H](CNc1c(C(=O)O)ccnc1)CCC2,386.1874,[M-H]-,60.0,test,CN(c1ccccc1)c1ccc2c(c1)CCC[C@H]2CNc1cnccc1C(=O)O +548938,CN(c1ccccc1)c1cc2c(cc1)[C@H](CNc1c(C(=O)O)ccnc1)CCC2,386.1874,[M-H]-,30.0,test,CN(c1ccccc1)c1ccc2c(c1)CCC[C@H]2CNc1cnccc1C(=O)O +548939,CN(c1ccccc1)c1cc2c(cc1)[C@H](CNc1c(C(=O)O)ccnc1)CCC2,386.1874,[M-H]-,20.0,test,CN(c1ccccc1)c1ccc2c(c1)CCC[C@H]2CNc1cnccc1C(=O)O +548940,CN(c1ccccc1)c1cc2c(cc1)[C@H](CNc1c(C(=O)O)ccnc1)CCC2,370.19139,[M+H-H2O]+,30.0,test,CN(c1ccccc1)c1ccc2c(c1)CCC[C@H]2CNc1cnccc1C(=O)O +548941,CN(c1ccccc1)c1cc2c(cc1)[C@H](CNc1c(C(=O)O)ccnc1)CCC2,370.19139,[M+H-H2O]+,30.0,test,CN(c1ccccc1)c1ccc2c(c1)CCC[C@H]2CNc1cnccc1C(=O)O +548942,CN(c1ccccc1)c1cc2c(cc1)[C@H](CNc1c(C(=O)O)ccnc1)CCC2,370.19139,[M+H-H2O]+,20.0,test,CN(c1ccccc1)c1ccc2c(c1)CCC[C@H]2CNc1cnccc1C(=O)O +548943,CN(c1ccccc1)c1cc2c(cc1)[C@H](CNc1c(C(=O)O)ccnc1)CCC2,370.19139,[M+H-H2O]+,60.0,test,CN(c1ccccc1)c1ccc2c(c1)CCC[C@H]2CNc1cnccc1C(=O)O +548944,CN(c1ccccc1)c1cc2c(cc1)[C@H](CNc1c(C(=O)O)ccnc1)CCC2,370.19139,[M+H-H2O]+,30.0,test,CN(c1ccccc1)c1ccc2c(c1)CCC[C@H]2CNc1cnccc1C(=O)O +548945,CN(c1ccccc1)c1cc2c(cc1)[C@H](CNc1c(C(=O)O)ccnc1)CCC2,388.20195,[M+H]+,20.0,test,CN(c1ccccc1)c1ccc2c(c1)CCC[C@H]2CNc1cnccc1C(=O)O +548946,CN(c1ccccc1)c1cc2c(cc1)[C@H](CNc1c(C(=O)O)ccnc1)CCC2,388.20195,[M+H]+,20.0,test,CN(c1ccccc1)c1ccc2c(c1)CCC[C@H]2CNc1cnccc1C(=O)O +548947,CN(c1ccccc1)c1cc2c(cc1)[C@H](CNc1c(C(=O)O)ccnc1)CCC2,388.20195,[M+H]+,60.0,test,CN(c1ccccc1)c1ccc2c(c1)CCC[C@H]2CNc1cnccc1C(=O)O +548948,CN(c1ccccc1)c1cc2c(cc1)[C@H](CNc1c(C(=O)O)ccnc1)CCC2,388.20195,[M+H]+,15.0,test,CN(c1ccccc1)c1ccc2c(c1)CCC[C@H]2CNc1cnccc1C(=O)O +548949,CN(c1ccccc1)c1cc2c(cc1)[C@H](CNc1c(C(=O)O)ccnc1)CCC2,388.20195,[M+H]+,20.0,test,CN(c1ccccc1)c1ccc2c(c1)CCC[C@H]2CNc1cnccc1C(=O)O +548950,CCN(CC)CCCNC(=O)c1c2cccc3-c4ccccc4C(=O)c(c32)nc1,388.20195,[M+H]+,20.0,test,CCN(CC)CCCNC(=O)c1cnc2c3c(cccc13)-c1ccccc1C2=O +548951,CCN(CC)CCCNC(=O)c1c2cccc3-c4ccccc4C(=O)c(c32)nc1,388.20195,[M+H]+,20.0,test,CCN(CC)CCCNC(=O)c1cnc2c3c(cccc13)-c1ccccc1C2=O +548952,CCN(CC)CCCNC(=O)c1c2cccc3-c4ccccc4C(=O)c(c32)nc1,388.20195,[M+H]+,60.0,test,CCN(CC)CCCNC(=O)c1cnc2c3c(cccc13)-c1ccccc1C2=O +548953,CCN(CC)CCCNC(=O)c1c2cccc3-c4ccccc4C(=O)c(c32)nc1,388.20195,[M+H]+,20.0,test,CCN(CC)CCCNC(=O)c1cnc2c3c(cccc13)-c1ccccc1C2=O +548954,CCN(CC)CCCNC(=O)c1c2cccc3-c4ccccc4C(=O)c(c32)nc1,388.20195,[M+H]+,45.0,test,CCN(CC)CCCNC(=O)c1cnc2c3c(cccc13)-c1ccccc1C2=O +548955,CC(C)Cn1cc(C(=O)NCCc2c[nH]c3ccccc23)c2ccccc2c1=O,386.1874,[M-H]-,20.0,test,CC(C)Cn1cc(C(=O)NCCc2c[nH]c3ccccc23)c2ccccc2c1=O +548956,CC(C)Cn1cc(C(=O)NCCc2c[nH]c3ccccc23)c2ccccc2c1=O,386.1874,[M-H]-,20.0,test,CC(C)Cn1cc(C(=O)NCCc2c[nH]c3ccccc23)c2ccccc2c1=O +548957,CC(C)Cn1cc(C(=O)NCCc2c[nH]c3ccccc23)c2ccccc2c1=O,386.1874,[M-H]-,60.0,test,CC(C)Cn1cc(C(=O)NCCc2c[nH]c3ccccc23)c2ccccc2c1=O +548958,CC(C)Cn1cc(C(=O)NCCc2c[nH]c3ccccc23)c2ccccc2c1=O,386.1874,[M-H]-,20.0,test,CC(C)Cn1cc(C(=O)NCCc2c[nH]c3ccccc23)c2ccccc2c1=O +548959,CC(C)Cn1cc(C(=O)NCCc2c[nH]c3ccccc23)c2ccccc2c1=O,386.1874,[M-H]-,45.0,test,CC(C)Cn1cc(C(=O)NCCc2c[nH]c3ccccc23)c2ccccc2c1=O +548960,CC(C)Cn1cc(C(=O)NCCc2c[nH]c3ccccc23)c2ccccc2c1=O,388.20195,[M+H]+,20.0,test,CC(C)Cn1cc(C(=O)NCCc2c[nH]c3ccccc23)c2ccccc2c1=O +548961,CC(C)Cn1cc(C(=O)NCCc2c[nH]c3ccccc23)c2ccccc2c1=O,388.20195,[M+H]+,20.0,test,CC(C)Cn1cc(C(=O)NCCc2c[nH]c3ccccc23)c2ccccc2c1=O +548962,CC(C)Cn1cc(C(=O)NCCc2c[nH]c3ccccc23)c2ccccc2c1=O,388.20195,[M+H]+,60.0,test,CC(C)Cn1cc(C(=O)NCCc2c[nH]c3ccccc23)c2ccccc2c1=O +548963,CC(C)Cn1cc(C(=O)NCCc2c[nH]c3ccccc23)c2ccccc2c1=O,388.20195,[M+H]+,30.0,test,CC(C)Cn1cc(C(=O)NCCc2c[nH]c3ccccc23)c2ccccc2c1=O +548964,CC(C)Cn1cc(C(=O)NCCc2c[nH]c3ccccc23)c2ccccc2c1=O,388.20195,[M+H]+,20.0,test,CC(C)Cn1cc(C(=O)NCCc2c[nH]c3ccccc23)c2ccccc2c1=O +548965,CC(C)Cn1cc(C(=O)NCCc2c[nH]c3ccccc23)c2ccccc2c1=O,388.20195,[M+H]+,60.0,test,CC(C)Cn1cc(C(=O)NCCc2c[nH]c3ccccc23)c2ccccc2c1=O +548966,CC(C)Cn1cc(C(=O)NCCc2c[nH]c3ccccc23)c2ccccc2c1=O,388.20195,[M+H]+,30.0,test,CC(C)Cn1cc(C(=O)NCCc2c[nH]c3ccccc23)c2ccccc2c1=O +548967,CC(C)Cn1cc(C(=O)NCCc2c[nH]c3ccccc23)c2ccccc2c1=O,388.20195,[M+H]+,20.0,test,CC(C)Cn1cc(C(=O)NCCc2c[nH]c3ccccc23)c2ccccc2c1=O +548968,COc1ccccc1N1CCN(/N=C\c2cc(Oc3ccccc3)ccc2)CC1,388.20195,[M+H]+,20.0,test,COc1ccccc1N1CCN(/N=C\c2cccc(Oc3ccccc3)c2)CC1 +548969,COc1ccccc1N1CCN(/N=C\c2cc(Oc3ccccc3)ccc2)CC1,388.20195,[M+H]+,20.0,test,COc1ccccc1N1CCN(/N=C\c2cccc(Oc3ccccc3)c2)CC1 +548970,COc1ccccc1N1CCN(/N=C\c2cc(Oc3ccccc3)ccc2)CC1,388.20195,[M+H]+,60.0,test,COc1ccccc1N1CCN(/N=C\c2cccc(Oc3ccccc3)c2)CC1 +548971,COc1ccccc1N1CCN(/N=C\c2cc(Oc3ccccc3)ccc2)CC1,388.20195,[M+H]+,30.0,test,COc1ccccc1N1CCN(/N=C\c2cccc(Oc3ccccc3)c2)CC1 +548972,COc1ccccc1N1CCN(/N=C\c2cc(Oc3ccccc3)ccc2)CC1,388.20195,[M+H]+,20.0,test,COc1ccccc1N1CCN(/N=C\c2cccc(Oc3ccccc3)c2)CC1 +548973,COc1ccccc1N1CCN(/N=C\c2cc(Oc3ccccc3)ccc2)CC1,388.20195,[M+H]+,60.0,test,COc1ccccc1N1CCN(/N=C\c2cccc(Oc3ccccc3)c2)CC1 +548974,COc1ccccc1N1CCN(/N=C\c2cc(Oc3ccccc3)ccc2)CC1,388.20195,[M+H]+,30.0,test,COc1ccccc1N1CCN(/N=C\c2cccc(Oc3ccccc3)c2)CC1 +548975,COc1ccccc1N1CCN(/N=C\c2cc(Oc3ccccc3)ccc2)CC1,388.20195,[M+H]+,20.0,test,COc1ccccc1N1CCN(/N=C\c2cccc(Oc3ccccc3)c2)CC1 +548976,Cc1nnc(-c2cc3c(cc2)ccn3CC(=O)Nc2cccc(CN3CCCC3)c2)o1,414.19355,[M-H]-,20.0,test,Cc1nnc(-c2ccc3ccn(CC(=O)Nc4cccc(CN5CCCC5)c4)c3c2)o1 +548977,Cc1nnc(-c2cc3c(cc2)ccn3CC(=O)Nc2cccc(CN3CCCC3)c2)o1,414.19355,[M-H]-,20.0,test,Cc1nnc(-c2ccc3ccn(CC(=O)Nc4cccc(CN5CCCC5)c4)c3c2)o1 +548978,Cc1nnc(-c2cc3c(cc2)ccn3CC(=O)Nc2cccc(CN3CCCC3)c2)o1,414.19355,[M-H]-,60.0,test,Cc1nnc(-c2ccc3ccn(CC(=O)Nc4cccc(CN5CCCC5)c4)c3c2)o1 +548979,Cc1nnc(-c2cc3c(cc2)ccn3CC(=O)Nc2cccc(CN3CCCC3)c2)o1,414.19355,[M-H]-,20.0,test,Cc1nnc(-c2ccc3ccn(CC(=O)Nc4cccc(CN5CCCC5)c4)c3c2)o1 +548980,Cc1nnc(-c2cc3c(cc2)ccn3CC(=O)Nc2cccc(CN3CCCC3)c2)o1,414.19355,[M-H]-,45.0,test,Cc1nnc(-c2ccc3ccn(CC(=O)Nc4cccc(CN5CCCC5)c4)c3c2)o1 +548981,Cc1nnc(-c2cc3c(cc2)ccn3CC(=O)Nc2cccc(CN3CCCC3)c2)o1,450.17023,[M+Cl]-,20.0,test,Cc1nnc(-c2ccc3ccn(CC(=O)Nc4cccc(CN5CCCC5)c4)c3c2)o1 +548982,Cc1nnc(-c2cc3c(cc2)ccn3CC(=O)Nc2cccc(CN3CCCC3)c2)o1,450.17023,[M+Cl]-,20.0,test,Cc1nnc(-c2ccc3ccn(CC(=O)Nc4cccc(CN5CCCC5)c4)c3c2)o1 +548983,Cc1nnc(-c2cc3c(cc2)ccn3CC(=O)Nc2cccc(CN3CCCC3)c2)o1,450.17023,[M+Cl]-,30.0,test,Cc1nnc(-c2ccc3ccn(CC(=O)Nc4cccc(CN5CCCC5)c4)c3c2)o1 +548984,Cc1nnc(-c2cc3c(cc2)ccn3CC(=O)Nc2cccc(CN3CCCC3)c2)o1,450.17023,[M+Cl]-,20.0,test,Cc1nnc(-c2ccc3ccn(CC(=O)Nc4cccc(CN5CCCC5)c4)c3c2)o1 +548985,Cc1nnc(-c2cc3c(cc2)ccn3CC(=O)Nc2cccc(CN3CCCC3)c2)o1,416.2081,[M+H]+,20.0,test,Cc1nnc(-c2ccc3ccn(CC(=O)Nc4cccc(CN5CCCC5)c4)c3c2)o1 +548986,Cc1nnc(-c2cc3c(cc2)ccn3CC(=O)Nc2cccc(CN3CCCC3)c2)o1,416.2081,[M+H]+,20.0,test,Cc1nnc(-c2ccc3ccn(CC(=O)Nc4cccc(CN5CCCC5)c4)c3c2)o1 +548987,Cc1nnc(-c2cc3c(cc2)ccn3CC(=O)Nc2cccc(CN3CCCC3)c2)o1,416.2081,[M+H]+,60.0,test,Cc1nnc(-c2ccc3ccn(CC(=O)Nc4cccc(CN5CCCC5)c4)c3c2)o1 +548988,Cc1nnc(-c2cc3c(cc2)ccn3CC(=O)Nc2cccc(CN3CCCC3)c2)o1,416.2081,[M+H]+,20.0,test,Cc1nnc(-c2ccc3ccn(CC(=O)Nc4cccc(CN5CCCC5)c4)c3c2)o1 +548989,Cc1nnc(-c2cc3c(cc2)ccn3CC(=O)Nc2cccc(CN3CCCC3)c2)o1,416.2081,[M+H]+,45.0,test,Cc1nnc(-c2ccc3ccn(CC(=O)Nc4cccc(CN5CCCC5)c4)c3c2)o1 +548990,Cc1nnc(-c2cc3c(cc2)ccn3CC(=O)Nc2cccc(CN3CCCC3)c2)o1,416.2081,[M+H]+,60.0,test,Cc1nnc(-c2ccc3ccn(CC(=O)Nc4cccc(CN5CCCC5)c4)c3c2)o1 +548991,Cc1nnc(-c2cc3c(cc2)ccn3CC(=O)Nc2cccc(CN3CCCC3)c2)o1,416.2081,[M+H]+,20.0,test,Cc1nnc(-c2ccc3ccn(CC(=O)Nc4cccc(CN5CCCC5)c4)c3c2)o1 +548992,Cc1nnc(-c2cc3c(cc2)ccn3CC(=O)Nc2cccc(CN3CCCC3)c2)o1,416.2081,[M+H]+,45.0,test,Cc1nnc(-c2ccc3ccn(CC(=O)Nc4cccc(CN5CCCC5)c4)c3c2)o1 +548993,CC(=O)N1CC(C)(C)c2ccc(NC(=O)c3cccnc3NCc3ccncc3)cc21,414.19355,[M-H]-,20.0,test,CC(=O)N1CC(C)(C)c2ccc(NC(=O)c3cccnc3NCc3ccncc3)cc21 +548994,CC(=O)N1CC(C)(C)c2ccc(NC(=O)c3cccnc3NCc3ccncc3)cc21,414.19355,[M-H]-,20.0,test,CC(=O)N1CC(C)(C)c2ccc(NC(=O)c3cccnc3NCc3ccncc3)cc21 +548995,CC(=O)N1CC(C)(C)c2ccc(NC(=O)c3cccnc3NCc3ccncc3)cc21,414.19355,[M-H]-,45.0,test,CC(=O)N1CC(C)(C)c2ccc(NC(=O)c3cccnc3NCc3ccncc3)cc21 +548996,CC(=O)N1CC(C)(C)c2ccc(NC(=O)c3cccnc3NCc3ccncc3)cc21,414.19355,[M-H]-,60.0,test,CC(=O)N1CC(C)(C)c2ccc(NC(=O)c3cccnc3NCc3ccncc3)cc21 +548997,CC(=O)N1CC(C)(C)c2ccc(NC(=O)c3cccnc3NCc3ccncc3)cc21,414.19355,[M-H]-,20.0,test,CC(=O)N1CC(C)(C)c2ccc(NC(=O)c3cccnc3NCc3ccncc3)cc21 +548998,CC(=O)N1CC(C)(C)c2ccc(NC(=O)c3cccnc3NCc3ccncc3)cc21,414.19355,[M-H]-,45.0,test,CC(=O)N1CC(C)(C)c2ccc(NC(=O)c3cccnc3NCc3ccncc3)cc21 +548999,CC(=O)N1CC(C)(C)c2ccc(NC(=O)c3cccnc3NCc3ccncc3)cc21,414.19355,[M-H]-,60.0,test,CC(=O)N1CC(C)(C)c2ccc(NC(=O)c3cccnc3NCc3ccncc3)cc21 +549000,CC(=O)N1CC(C)(C)c2ccc(NC(=O)c3cccnc3NCc3ccncc3)cc21,414.19355,[M-H]-,20.0,test,CC(=O)N1CC(C)(C)c2ccc(NC(=O)c3cccnc3NCc3ccncc3)cc21 +549001,CC(=O)N1CC(C)(C)c2ccc(NC(=O)c3cccnc3NCc3ccncc3)cc21,450.17023,[M+Cl]-,20.0,test,CC(=O)N1CC(C)(C)c2ccc(NC(=O)c3cccnc3NCc3ccncc3)cc21 +549002,CC(=O)N1CC(C)(C)c2ccc(NC(=O)c3cccnc3NCc3ccncc3)cc21,450.17023,[M+Cl]-,20.0,test,CC(=O)N1CC(C)(C)c2ccc(NC(=O)c3cccnc3NCc3ccncc3)cc21 +549003,CC(=O)N1CC(C)(C)c2ccc(NC(=O)c3cccnc3NCc3ccncc3)cc21,450.17023,[M+Cl]-,60.0,test,CC(=O)N1CC(C)(C)c2ccc(NC(=O)c3cccnc3NCc3ccncc3)cc21 +549004,CC(=O)N1CC(C)(C)c2ccc(NC(=O)c3cccnc3NCc3ccncc3)cc21,450.17023,[M+Cl]-,20.0,test,CC(=O)N1CC(C)(C)c2ccc(NC(=O)c3cccnc3NCc3ccncc3)cc21 +549005,CC1Cc2ccccc2N1C(=O)C1CCN(C(=O)c2cc(-c3ccncc3)n[nH]2)CC1,414.19355,[M-H]-,20.0,test,CC1Cc2ccccc2N1C(=O)C1CCN(C(=O)c2cc(-c3ccncc3)n[nH]2)CC1 +549006,CC1Cc2ccccc2N1C(=O)C1CCN(C(=O)c2cc(-c3ccncc3)n[nH]2)CC1,414.19355,[M-H]-,20.0,test,CC1Cc2ccccc2N1C(=O)C1CCN(C(=O)c2cc(-c3ccncc3)n[nH]2)CC1 +549007,CC1Cc2ccccc2N1C(=O)C1CCN(C(=O)c2cc(-c3ccncc3)n[nH]2)CC1,414.19355,[M-H]-,45.0,test,CC1Cc2ccccc2N1C(=O)C1CCN(C(=O)c2cc(-c3ccncc3)n[nH]2)CC1 +549008,CC1Cc2ccccc2N1C(=O)C1CCN(C(=O)c2cc(-c3ccncc3)n[nH]2)CC1,414.19355,[M-H]-,60.0,test,CC1Cc2ccccc2N1C(=O)C1CCN(C(=O)c2cc(-c3ccncc3)n[nH]2)CC1 +549009,CC1Cc2ccccc2N1C(=O)C1CCN(C(=O)c2cc(-c3ccncc3)n[nH]2)CC1,414.19355,[M-H]-,20.0,test,CC1Cc2ccccc2N1C(=O)C1CCN(C(=O)c2cc(-c3ccncc3)n[nH]2)CC1 +549010,CC1Cc2ccccc2N1C(=O)C1CCN(C(=O)c2cc(-c3ccncc3)n[nH]2)CC1,414.19355,[M-H]-,60.0,test,CC1Cc2ccccc2N1C(=O)C1CCN(C(=O)c2cc(-c3ccncc3)n[nH]2)CC1 +549011,CC1Cc2ccccc2N1C(=O)C1CCN(C(=O)c2cc(-c3ccncc3)n[nH]2)CC1,414.19355,[M-H]-,20.0,test,CC1Cc2ccccc2N1C(=O)C1CCN(C(=O)c2cc(-c3ccncc3)n[nH]2)CC1 +549012,CC1Cc2ccccc2N1C(=O)C1CCN(C(=O)c2cc(-c3ccncc3)n[nH]2)CC1,450.17023,[M+Cl]-,20.0,test,CC1Cc2ccccc2N1C(=O)C1CCN(C(=O)c2cc(-c3ccncc3)n[nH]2)CC1 +549013,CC1Cc2ccccc2N1C(=O)C1CCN(C(=O)c2cc(-c3ccncc3)n[nH]2)CC1,450.17023,[M+Cl]-,20.0,test,CC1Cc2ccccc2N1C(=O)C1CCN(C(=O)c2cc(-c3ccncc3)n[nH]2)CC1 +549014,CC1Cc2ccccc2N1C(=O)C1CCN(C(=O)c2cc(-c3ccncc3)n[nH]2)CC1,450.17023,[M+Cl]-,60.0,test,CC1Cc2ccccc2N1C(=O)C1CCN(C(=O)c2cc(-c3ccncc3)n[nH]2)CC1 +549015,CC1Cc2ccccc2N1C(=O)C1CCN(C(=O)c2cc(-c3ccncc3)n[nH]2)CC1,450.17023,[M+Cl]-,15.0,test,CC1Cc2ccccc2N1C(=O)C1CCN(C(=O)c2cc(-c3ccncc3)n[nH]2)CC1 +549016,CC1Cc2ccccc2N1C(=O)C1CCN(C(=O)c2cc(-c3ccncc3)n[nH]2)CC1,450.17023,[M+Cl]-,20.0,test,CC1Cc2ccccc2N1C(=O)C1CCN(C(=O)c2cc(-c3ccncc3)n[nH]2)CC1 +549017,CC(=O)N1CC(C)(C)c2ccc(NC(=O)c3cccnc3NCc3ccncc3)cc21,416.2081,[M+H]+,20.0,test,CC(=O)N1CC(C)(C)c2ccc(NC(=O)c3cccnc3NCc3ccncc3)cc21 +549018,CC(=O)N1CC(C)(C)c2ccc(NC(=O)c3cccnc3NCc3ccncc3)cc21,416.2081,[M+H]+,20.0,test,CC(=O)N1CC(C)(C)c2ccc(NC(=O)c3cccnc3NCc3ccncc3)cc21 +549019,CC(=O)N1CC(C)(C)c2ccc(NC(=O)c3cccnc3NCc3ccncc3)cc21,416.2081,[M+H]+,60.0,test,CC(=O)N1CC(C)(C)c2ccc(NC(=O)c3cccnc3NCc3ccncc3)cc21 +549020,CC(=O)N1CC(C)(C)c2ccc(NC(=O)c3cccnc3NCc3ccncc3)cc21,416.2081,[M+H]+,30.0,test,CC(=O)N1CC(C)(C)c2ccc(NC(=O)c3cccnc3NCc3ccncc3)cc21 +549021,CC(=O)N1CC(C)(C)c2ccc(NC(=O)c3cccnc3NCc3ccncc3)cc21,416.2081,[M+H]+,20.0,test,CC(=O)N1CC(C)(C)c2ccc(NC(=O)c3cccnc3NCc3ccncc3)cc21 +549022,CC(=O)N1CC(C)(C)c2ccc(NC(=O)c3cccnc3NCc3ccncc3)cc21,416.2081,[M+H]+,60.0,test,CC(=O)N1CC(C)(C)c2ccc(NC(=O)c3cccnc3NCc3ccncc3)cc21 +549023,CC(=O)N1CC(C)(C)c2ccc(NC(=O)c3cccnc3NCc3ccncc3)cc21,416.2081,[M+H]+,30.0,test,CC(=O)N1CC(C)(C)c2ccc(NC(=O)c3cccnc3NCc3ccncc3)cc21 +549024,CC(=O)N1CC(C)(C)c2ccc(NC(=O)c3cccnc3NCc3ccncc3)cc21,416.2081,[M+H]+,20.0,test,CC(=O)N1CC(C)(C)c2ccc(NC(=O)c3cccnc3NCc3ccncc3)cc21 +549025,O=C(NCCCn1ccnc1)c1cn(Cc2ccccc2)nc1OCc1ccccc1,416.2081,[M+H]+,20.0,test,O=C(NCCCn1ccnc1)c1cn(Cc2ccccc2)nc1OCc1ccccc1 +549026,O=C(NCCCn1ccnc1)c1cn(Cc2ccccc2)nc1OCc1ccccc1,416.2081,[M+H]+,20.0,test,O=C(NCCCn1ccnc1)c1cn(Cc2ccccc2)nc1OCc1ccccc1 +549027,O=C(NCCCn1ccnc1)c1cn(Cc2ccccc2)nc1OCc1ccccc1,416.2081,[M+H]+,60.0,test,O=C(NCCCn1ccnc1)c1cn(Cc2ccccc2)nc1OCc1ccccc1 +549028,O=C(NCCCn1ccnc1)c1cn(Cc2ccccc2)nc1OCc1ccccc1,416.2081,[M+H]+,30.0,test,O=C(NCCCn1ccnc1)c1cn(Cc2ccccc2)nc1OCc1ccccc1 +549029,O=C(NCCCn1ccnc1)c1cn(Cc2ccccc2)nc1OCc1ccccc1,416.2081,[M+H]+,20.0,test,O=C(NCCCn1ccnc1)c1cn(Cc2ccccc2)nc1OCc1ccccc1 +549030,O=C(NCCCn1ccnc1)c1cn(Cc2ccccc2)nc1OCc1ccccc1,416.2081,[M+H]+,20.0,test,O=C(NCCCn1ccnc1)c1cn(Cc2ccccc2)nc1OCc1ccccc1 +549031,O=C(NCCCn1ccnc1)c1cn(Cc2ccccc2)nc1OCc1ccccc1,416.2081,[M+H]+,60.0,test,O=C(NCCCn1ccnc1)c1cn(Cc2ccccc2)nc1OCc1ccccc1 +549032,O=C(NCCCn1ccnc1)c1cn(Cc2ccccc2)nc1OCc1ccccc1,416.2081,[M+H]+,30.0,test,O=C(NCCCn1ccnc1)c1cn(Cc2ccccc2)nc1OCc1ccccc1 +549033,CC1Cc2ccccc2N1C(=O)C1CCN(C(=O)c2cc(-c3ccncc3)n[nH]2)CC1,416.2081,[M+H]+,20.0,test,CC1Cc2ccccc2N1C(=O)C1CCN(C(=O)c2cc(-c3ccncc3)n[nH]2)CC1 +549034,CC1Cc2ccccc2N1C(=O)C1CCN(C(=O)c2cc(-c3ccncc3)n[nH]2)CC1,416.2081,[M+H]+,20.0,test,CC1Cc2ccccc2N1C(=O)C1CCN(C(=O)c2cc(-c3ccncc3)n[nH]2)CC1 +549035,CC1Cc2ccccc2N1C(=O)C1CCN(C(=O)c2cc(-c3ccncc3)n[nH]2)CC1,416.2081,[M+H]+,45.0,test,CC1Cc2ccccc2N1C(=O)C1CCN(C(=O)c2cc(-c3ccncc3)n[nH]2)CC1 +549036,CC1Cc2ccccc2N1C(=O)C1CCN(C(=O)c2cc(-c3ccncc3)n[nH]2)CC1,416.2081,[M+H]+,60.0,test,CC1Cc2ccccc2N1C(=O)C1CCN(C(=O)c2cc(-c3ccncc3)n[nH]2)CC1 +549037,CC1Cc2ccccc2N1C(=O)C1CCN(C(=O)c2cc(-c3ccncc3)n[nH]2)CC1,416.2081,[M+H]+,20.0,test,CC1Cc2ccccc2N1C(=O)C1CCN(C(=O)c2cc(-c3ccncc3)n[nH]2)CC1 +549038,CC1Cc2ccccc2N1C(=O)C1CCN(C(=O)c2cc(-c3ccncc3)n[nH]2)CC1,416.2081,[M+H]+,60.0,test,CC1Cc2ccccc2N1C(=O)C1CCN(C(=O)c2cc(-c3ccncc3)n[nH]2)CC1 +549039,CC1Cc2ccccc2N1C(=O)C1CCN(C(=O)c2cc(-c3ccncc3)n[nH]2)CC1,416.2081,[M+H]+,45.0,test,CC1Cc2ccccc2N1C(=O)C1CCN(C(=O)c2cc(-c3ccncc3)n[nH]2)CC1 +549040,CC1Cc2ccccc2N1C(=O)C1CCN(C(=O)c2cc(-c3ccncc3)n[nH]2)CC1,416.2081,[M+H]+,20.0,test,CC1Cc2ccccc2N1C(=O)C1CCN(C(=O)c2cc(-c3ccncc3)n[nH]2)CC1 +549041,CCCc1cc(=O)oc2c1ccc(OC(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)c2,422.16091,[M-H]-,20.0,test,CCCc1cc(=O)oc2cc(OC(C)C(=O)N[C@@H](Cc3ccccc3)C(=O)O)ccc12 +549042,CCCc1cc(=O)oc2c1ccc(OC(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)c2,422.16091,[M-H]-,20.0,test,CCCc1cc(=O)oc2cc(OC(C)C(=O)N[C@@H](Cc3ccccc3)C(=O)O)ccc12 +549043,CCCc1cc(=O)oc2c1ccc(OC(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)c2,422.16091,[M-H]-,60.0,test,CCCc1cc(=O)oc2cc(OC(C)C(=O)N[C@@H](Cc3ccccc3)C(=O)O)ccc12 +549044,CCCc1cc(=O)oc2c1ccc(OC(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)c2,422.16091,[M-H]-,30.0,test,CCCc1cc(=O)oc2cc(OC(C)C(=O)N[C@@H](Cc3ccccc3)C(=O)O)ccc12 +549045,CCCc1cc(=O)oc2c1ccc(OC(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)c2,422.16091,[M-H]-,20.0,test,CCCc1cc(=O)oc2cc(OC(C)C(=O)N[C@@H](Cc3ccccc3)C(=O)O)ccc12 +549046,CCCc1cc(=O)oc2c1ccc(OC(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)c2,422.16091,[M-H]-,60.0,test,CCCc1cc(=O)oc2cc(OC(C)C(=O)N[C@@H](Cc3ccccc3)C(=O)O)ccc12 +549047,CCCc1cc(=O)oc2c1ccc(OC(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)c2,422.16091,[M-H]-,30.0,test,CCCc1cc(=O)oc2cc(OC(C)C(=O)N[C@@H](Cc3ccccc3)C(=O)O)ccc12 +549048,CCCc1cc(=O)oc2c1ccc(OC(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)c2,422.16091,[M-H]-,20.0,test,CCCc1cc(=O)oc2cc(OC(C)C(=O)N[C@@H](Cc3ccccc3)C(=O)O)ccc12 +549049,Cc1c(C)c2c(oc1=O)c(C)c(OC(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)cc2,422.16091,[M-H]-,20.0,test,Cc1c(C)c2ccc(OC(C)C(=O)N[C@@H](Cc3ccccc3)C(=O)O)c(C)c2oc1=O +549050,Cc1c(C)c2c(oc1=O)c(C)c(OC(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)cc2,422.16091,[M-H]-,20.0,test,Cc1c(C)c2ccc(OC(C)C(=O)N[C@@H](Cc3ccccc3)C(=O)O)c(C)c2oc1=O +549051,Cc1c(C)c2c(oc1=O)c(C)c(OC(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)cc2,422.16091,[M-H]-,60.0,test,Cc1c(C)c2ccc(OC(C)C(=O)N[C@@H](Cc3ccccc3)C(=O)O)c(C)c2oc1=O +549052,Cc1c(C)c2c(oc1=O)c(C)c(OC(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)cc2,422.16091,[M-H]-,30.0,test,Cc1c(C)c2ccc(OC(C)C(=O)N[C@@H](Cc3ccccc3)C(=O)O)c(C)c2oc1=O +549053,Cc1c(C)c2c(oc1=O)c(C)c(OC(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)cc2,422.16091,[M-H]-,20.0,test,Cc1c(C)c2ccc(OC(C)C(=O)N[C@@H](Cc3ccccc3)C(=O)O)c(C)c2oc1=O +549054,Cc1c(C)c2c(oc1=O)c(C)c(OC(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)cc2,422.16091,[M-H]-,60.0,test,Cc1c(C)c2ccc(OC(C)C(=O)N[C@@H](Cc3ccccc3)C(=O)O)c(C)c2oc1=O +549055,Cc1c(C)c2c(oc1=O)c(C)c(OC(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)cc2,422.16091,[M-H]-,30.0,test,Cc1c(C)c2ccc(OC(C)C(=O)N[C@@H](Cc3ccccc3)C(=O)O)c(C)c2oc1=O +549056,Cc1c(C)c2c(oc1=O)c(C)c(OC(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)cc2,422.16091,[M-H]-,20.0,test,Cc1c(C)c2ccc(OC(C)C(=O)N[C@@H](Cc3ccccc3)C(=O)O)c(C)c2oc1=O +549057,CCCc1cc(=O)oc2c1ccc(OCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)c2C,422.16091,[M-H]-,20.0,test,CCCc1cc(=O)oc2c(C)c(OCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)ccc12 +549058,CCCc1cc(=O)oc2c1ccc(OCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)c2C,422.16091,[M-H]-,20.0,test,CCCc1cc(=O)oc2c(C)c(OCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)ccc12 +549059,CCCc1cc(=O)oc2c1ccc(OCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)c2C,422.16091,[M-H]-,60.0,test,CCCc1cc(=O)oc2c(C)c(OCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)ccc12 +549060,CCCc1cc(=O)oc2c1ccc(OCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)c2C,422.16091,[M-H]-,30.0,test,CCCc1cc(=O)oc2c(C)c(OCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)ccc12 +549061,CCCc1cc(=O)oc2c1ccc(OCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)c2C,422.16091,[M-H]-,20.0,test,CCCc1cc(=O)oc2c(C)c(OCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)ccc12 +549062,CCCc1cc(=O)oc2c1ccc(OCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)c2C,422.16091,[M-H]-,60.0,test,CCCc1cc(=O)oc2c(C)c(OCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)ccc12 +549063,CCCc1cc(=O)oc2c1ccc(OCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)c2C,422.16091,[M-H]-,30.0,test,CCCc1cc(=O)oc2c(C)c(OCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)ccc12 +549064,CCCc1cc(=O)oc2c1ccc(OCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)c2C,422.16091,[M-H]-,20.0,test,CCCc1cc(=O)oc2c(C)c(OCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)ccc12 +549065,CCc1cc(=O)oc2c1ccc(OC(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)c2C,422.16091,[M-H]-,20.0,test,CCc1cc(=O)oc2c(C)c(OC(C)C(=O)N[C@@H](Cc3ccccc3)C(=O)O)ccc12 +549066,CCc1cc(=O)oc2c1ccc(OC(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)c2C,422.16091,[M-H]-,20.0,test,CCc1cc(=O)oc2c(C)c(OC(C)C(=O)N[C@@H](Cc3ccccc3)C(=O)O)ccc12 +549067,CCc1cc(=O)oc2c1ccc(OC(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)c2C,422.16091,[M-H]-,60.0,test,CCc1cc(=O)oc2c(C)c(OC(C)C(=O)N[C@@H](Cc3ccccc3)C(=O)O)ccc12 +549068,CCc1cc(=O)oc2c1ccc(OC(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)c2C,422.16091,[M-H]-,30.0,test,CCc1cc(=O)oc2c(C)c(OC(C)C(=O)N[C@@H](Cc3ccccc3)C(=O)O)ccc12 +549069,CCc1cc(=O)oc2c1ccc(OC(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)c2C,422.16091,[M-H]-,20.0,test,CCc1cc(=O)oc2c(C)c(OC(C)C(=O)N[C@@H](Cc3ccccc3)C(=O)O)ccc12 +549070,CCc1cc(=O)oc2c1ccc(OC(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)c2C,422.16091,[M-H]-,60.0,test,CCc1cc(=O)oc2c(C)c(OC(C)C(=O)N[C@@H](Cc3ccccc3)C(=O)O)ccc12 +549071,CCc1cc(=O)oc2c1ccc(OC(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)c2C,422.16091,[M-H]-,30.0,test,CCc1cc(=O)oc2c(C)c(OC(C)C(=O)N[C@@H](Cc3ccccc3)C(=O)O)ccc12 +549072,CCc1cc(=O)oc2c1ccc(OC(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)c2C,422.16091,[M-H]-,20.0,test,CCc1cc(=O)oc2c(C)c(OC(C)C(=O)N[C@@H](Cc3ccccc3)C(=O)O)ccc12 +549073,Cc1c(C)c2c(oc1=O)c(C)c(OC(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)cc2,424.17546,[M+H]+,20.0,test,Cc1c(C)c2ccc(OC(C)C(=O)N[C@@H](Cc3ccccc3)C(=O)O)c(C)c2oc1=O +549074,Cc1c(C)c2c(oc1=O)c(C)c(OC(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)cc2,424.17546,[M+H]+,20.0,test,Cc1c(C)c2ccc(OC(C)C(=O)N[C@@H](Cc3ccccc3)C(=O)O)c(C)c2oc1=O +549075,Cc1c(C)c2c(oc1=O)c(C)c(OC(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)cc2,424.17546,[M+H]+,60.0,test,Cc1c(C)c2ccc(OC(C)C(=O)N[C@@H](Cc3ccccc3)C(=O)O)c(C)c2oc1=O +549076,Cc1c(C)c2c(oc1=O)c(C)c(OC(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)cc2,424.17546,[M+H]+,30.0,test,Cc1c(C)c2ccc(OC(C)C(=O)N[C@@H](Cc3ccccc3)C(=O)O)c(C)c2oc1=O +549077,Cc1c(C)c2c(oc1=O)c(C)c(OC(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)cc2,424.17546,[M+H]+,20.0,test,Cc1c(C)c2ccc(OC(C)C(=O)N[C@@H](Cc3ccccc3)C(=O)O)c(C)c2oc1=O +549078,CCCc1cc(=O)oc2c1ccc(OCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)c2C,424.17546,[M+H]+,20.0,test,CCCc1cc(=O)oc2c(C)c(OCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)ccc12 +549079,CCCc1cc(=O)oc2c1ccc(OCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)c2C,424.17546,[M+H]+,20.0,test,CCCc1cc(=O)oc2c(C)c(OCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)ccc12 +549080,CCCc1cc(=O)oc2c1ccc(OCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)c2C,424.17546,[M+H]+,60.0,test,CCCc1cc(=O)oc2c(C)c(OCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)ccc12 +549081,CCCc1cc(=O)oc2c1ccc(OCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)c2C,424.17546,[M+H]+,30.0,test,CCCc1cc(=O)oc2c(C)c(OCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)ccc12 +549082,CCCc1cc(=O)oc2c1ccc(OCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)c2C,424.17546,[M+H]+,20.0,test,CCCc1cc(=O)oc2c(C)c(OCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)ccc12 +549083,CCCc1cc(=O)oc2c1ccc(OC(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)c2,424.17546,[M+H]+,20.0,test,CCCc1cc(=O)oc2cc(OC(C)C(=O)N[C@@H](Cc3ccccc3)C(=O)O)ccc12 +549084,CCCc1cc(=O)oc2c1ccc(OC(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)c2,424.17546,[M+H]+,20.0,test,CCCc1cc(=O)oc2cc(OC(C)C(=O)N[C@@H](Cc3ccccc3)C(=O)O)ccc12 +549085,CCCc1cc(=O)oc2c1ccc(OC(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)c2,424.17546,[M+H]+,60.0,test,CCCc1cc(=O)oc2cc(OC(C)C(=O)N[C@@H](Cc3ccccc3)C(=O)O)ccc12 +549086,CCCc1cc(=O)oc2c1ccc(OC(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)c2,424.17546,[M+H]+,30.0,test,CCCc1cc(=O)oc2cc(OC(C)C(=O)N[C@@H](Cc3ccccc3)C(=O)O)ccc12 +549087,CCCc1cc(=O)oc2c1ccc(OC(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)c2,424.17546,[M+H]+,20.0,test,CCCc1cc(=O)oc2cc(OC(C)C(=O)N[C@@H](Cc3ccccc3)C(=O)O)ccc12 +549088,CCCc1cc(=O)oc2c1ccc(OC(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)c2,424.17546,[M+H]+,60.0,test,CCCc1cc(=O)oc2cc(OC(C)C(=O)N[C@@H](Cc3ccccc3)C(=O)O)ccc12 +549089,CCCc1cc(=O)oc2c1ccc(OC(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)c2,424.17546,[M+H]+,30.0,test,CCCc1cc(=O)oc2cc(OC(C)C(=O)N[C@@H](Cc3ccccc3)C(=O)O)ccc12 +549090,CCCc1cc(=O)oc2c1ccc(OC(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)c2,424.17546,[M+H]+,20.0,test,CCCc1cc(=O)oc2cc(OC(C)C(=O)N[C@@H](Cc3ccccc3)C(=O)O)ccc12 +549091,CCc1cc(=O)oc2c1ccc(OC(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)c2C,424.17546,[M+H]+,20.0,test,CCc1cc(=O)oc2c(C)c(OC(C)C(=O)N[C@@H](Cc3ccccc3)C(=O)O)ccc12 +549092,CCc1cc(=O)oc2c1ccc(OC(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)c2C,424.17546,[M+H]+,20.0,test,CCc1cc(=O)oc2c(C)c(OC(C)C(=O)N[C@@H](Cc3ccccc3)C(=O)O)ccc12 +549093,CCc1cc(=O)oc2c1ccc(OC(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)c2C,424.17546,[M+H]+,60.0,test,CCc1cc(=O)oc2c(C)c(OC(C)C(=O)N[C@@H](Cc3ccccc3)C(=O)O)ccc12 +549094,CCc1cc(=O)oc2c1ccc(OC(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)c2C,424.17546,[M+H]+,30.0,test,CCc1cc(=O)oc2c(C)c(OC(C)C(=O)N[C@@H](Cc3ccccc3)C(=O)O)ccc12 +549095,CCc1cc(=O)oc2c1ccc(OC(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)c2C,424.17546,[M+H]+,20.0,test,CCc1cc(=O)oc2c(C)c(OC(C)C(=O)N[C@@H](Cc3ccccc3)C(=O)O)ccc12 +549096,CC1c2cc3c(cc2C2(CCCC2)CN1C(=O)Nc1cc(C(N)=O)c(F)cc1)OCCO3,438.18346,[M-H]-,20.0,test,CC1c2cc3c(cc2C2(CCCC2)CN1C(=O)Nc1ccc(F)c(C(N)=O)c1)OCCO3 +549097,CC1c2cc3c(cc2C2(CCCC2)CN1C(=O)Nc1cc(C(N)=O)c(F)cc1)OCCO3,438.18346,[M-H]-,20.0,test,CC1c2cc3c(cc2C2(CCCC2)CN1C(=O)Nc1ccc(F)c(C(N)=O)c1)OCCO3 +549098,CC1c2cc3c(cc2C2(CCCC2)CN1C(=O)Nc1cc(C(N)=O)c(F)cc1)OCCO3,438.18346,[M-H]-,60.0,test,CC1c2cc3c(cc2C2(CCCC2)CN1C(=O)Nc1ccc(F)c(C(N)=O)c1)OCCO3 +549099,CC1c2cc3c(cc2C2(CCCC2)CN1C(=O)Nc1cc(C(N)=O)c(F)cc1)OCCO3,438.18346,[M-H]-,20.0,test,CC1c2cc3c(cc2C2(CCCC2)CN1C(=O)Nc1ccc(F)c(C(N)=O)c1)OCCO3 +549100,CC1c2cc3c(cc2C2(CCCC2)CN1C(=O)Nc1cc(C(N)=O)c(F)cc1)OCCO3,438.18346,[M-H]-,45.0,test,CC1c2cc3c(cc2C2(CCCC2)CN1C(=O)Nc1ccc(F)c(C(N)=O)c1)OCCO3 +549101,CC1c2cc3c(cc2C2(CCCC2)CN1C(=O)Nc1cc(C(N)=O)c(F)cc1)OCCO3,484.18894,[M+FA]-,20.0,test,CC1c2cc3c(cc2C2(CCCC2)CN1C(=O)Nc1ccc(F)c(C(N)=O)c1)OCCO3 +549102,CC1c2cc3c(cc2C2(CCCC2)CN1C(=O)Nc1cc(C(N)=O)c(F)cc1)OCCO3,484.18894,[M+FA]-,20.0,test,CC1c2cc3c(cc2C2(CCCC2)CN1C(=O)Nc1ccc(F)c(C(N)=O)c1)OCCO3 +549103,CC1c2cc3c(cc2C2(CCCC2)CN1C(=O)Nc1cc(C(N)=O)c(F)cc1)OCCO3,484.18894,[M+FA]-,60.0,test,CC1c2cc3c(cc2C2(CCCC2)CN1C(=O)Nc1ccc(F)c(C(N)=O)c1)OCCO3 +549104,CC1c2cc3c(cc2C2(CCCC2)CN1C(=O)Nc1cc(C(N)=O)c(F)cc1)OCCO3,484.18894,[M+FA]-,15.0,test,CC1c2cc3c(cc2C2(CCCC2)CN1C(=O)Nc1ccc(F)c(C(N)=O)c1)OCCO3 +549105,CC1c2cc3c(cc2C2(CCCC2)CN1C(=O)Nc1cc(C(N)=O)c(F)cc1)OCCO3,484.18894,[M+FA]-,20.0,test,CC1c2cc3c(cc2C2(CCCC2)CN1C(=O)Nc1ccc(F)c(C(N)=O)c1)OCCO3 +549106,CC1c2cc3c(cc2C2(CCCC2)CN1C(=O)Nc1cc(C(N)=O)c(F)cc1)OCCO3,484.18894,[M+FA]-,60.0,test,CC1c2cc3c(cc2C2(CCCC2)CN1C(=O)Nc1ccc(F)c(C(N)=O)c1)OCCO3 +549107,CC1c2cc3c(cc2C2(CCCC2)CN1C(=O)Nc1cc(C(N)=O)c(F)cc1)OCCO3,484.18894,[M+FA]-,15.0,test,CC1c2cc3c(cc2C2(CCCC2)CN1C(=O)Nc1ccc(F)c(C(N)=O)c1)OCCO3 +549108,CC1c2cc3c(cc2C2(CCCC2)CN1C(=O)Nc1cc(C(N)=O)c(F)cc1)OCCO3,484.18894,[M+FA]-,20.0,test,CC1c2cc3c(cc2C2(CCCC2)CN1C(=O)Nc1ccc(F)c(C(N)=O)c1)OCCO3 +549109,CC1c2cc3c(cc2C2(CCCC2)CN1C(=O)Nc1cc(C(N)=O)c(F)cc1)OCCO3,440.19801,[M+H]+,20.0,test,CC1c2cc3c(cc2C2(CCCC2)CN1C(=O)Nc1ccc(F)c(C(N)=O)c1)OCCO3 +549110,CC1c2cc3c(cc2C2(CCCC2)CN1C(=O)Nc1cc(C(N)=O)c(F)cc1)OCCO3,440.19801,[M+H]+,20.0,test,CC1c2cc3c(cc2C2(CCCC2)CN1C(=O)Nc1ccc(F)c(C(N)=O)c1)OCCO3 +549111,CC1c2cc3c(cc2C2(CCCC2)CN1C(=O)Nc1cc(C(N)=O)c(F)cc1)OCCO3,440.19801,[M+H]+,30.0,test,CC1c2cc3c(cc2C2(CCCC2)CN1C(=O)Nc1ccc(F)c(C(N)=O)c1)OCCO3 +549112,CC1c2cc3c(cc2C2(CCCC2)CN1C(=O)Nc1cc(C(N)=O)c(F)cc1)OCCO3,440.19801,[M+H]+,60.0,test,CC1c2cc3c(cc2C2(CCCC2)CN1C(=O)Nc1ccc(F)c(C(N)=O)c1)OCCO3 +549113,CC1c2cc3c(cc2C2(CCCC2)CN1C(=O)Nc1cc(C(N)=O)c(F)cc1)OCCO3,440.19801,[M+H]+,15.0,test,CC1c2cc3c(cc2C2(CCCC2)CN1C(=O)Nc1ccc(F)c(C(N)=O)c1)OCCO3 +549114,CC1c2cc3c(cc2C2(CCCC2)CN1C(=O)Nc1cc(C(N)=O)c(F)cc1)OCCO3,440.19801,[M+H]+,20.0,test,CC1c2cc3c(cc2C2(CCCC2)CN1C(=O)Nc1ccc(F)c(C(N)=O)c1)OCCO3 +549115,CC1c2cc3c(cc2C2(CCCC2)CN1C(=O)Nc1cc(C(N)=O)c(F)cc1)OCCO3,440.19801,[M+H]+,60.0,test,CC1c2cc3c(cc2C2(CCCC2)CN1C(=O)Nc1ccc(F)c(C(N)=O)c1)OCCO3 +549116,CC1c2cc3c(cc2C2(CCCC2)CN1C(=O)Nc1cc(C(N)=O)c(F)cc1)OCCO3,440.19801,[M+H]+,20.0,test,CC1c2cc3c(cc2C2(CCCC2)CN1C(=O)Nc1ccc(F)c(C(N)=O)c1)OCCO3 +549117,CC1c2cc3c(cc2C2(CCCC2)CN1C(=O)Nc1cc(C(N)=O)c(F)cc1)OCCO3,457.22456,[M+NH4]+,20.0,test,CC1c2cc3c(cc2C2(CCCC2)CN1C(=O)Nc1ccc(F)c(C(N)=O)c1)OCCO3 +549118,CC1c2cc3c(cc2C2(CCCC2)CN1C(=O)Nc1cc(C(N)=O)c(F)cc1)OCCO3,457.22456,[M+NH4]+,20.0,test,CC1c2cc3c(cc2C2(CCCC2)CN1C(=O)Nc1ccc(F)c(C(N)=O)c1)OCCO3 +549119,CC1c2cc3c(cc2C2(CCCC2)CN1C(=O)Nc1cc(C(N)=O)c(F)cc1)OCCO3,457.22456,[M+NH4]+,60.0,test,CC1c2cc3c(cc2C2(CCCC2)CN1C(=O)Nc1ccc(F)c(C(N)=O)c1)OCCO3 +549120,CC1c2cc3c(cc2C2(CCCC2)CN1C(=O)Nc1cc(C(N)=O)c(F)cc1)OCCO3,457.22456,[M+NH4]+,30.0,test,CC1c2cc3c(cc2C2(CCCC2)CN1C(=O)Nc1ccc(F)c(C(N)=O)c1)OCCO3 +549121,CC1c2cc3c(cc2C2(CCCC2)CN1C(=O)Nc1cc(C(N)=O)c(F)cc1)OCCO3,457.22456,[M+NH4]+,20.0,test,CC1c2cc3c(cc2C2(CCCC2)CN1C(=O)Nc1ccc(F)c(C(N)=O)c1)OCCO3 +549122,CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21,412.19186,[M+H]+,20.0,test,CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21 +549123,CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21,412.19186,[M+H]+,20.0,test,CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21 +549124,CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21,412.19186,[M+H]+,60.0,test,CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21 +549125,CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21,412.19186,[M+H]+,30.0,test,CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21 +549126,CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21,412.19186,[M+H]+,20.0,test,CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21 +549127,CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21,410.17731,[M-H]-,20.0,test,CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21 +549128,CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21,410.17731,[M-H]-,20.0,test,CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21 +549129,CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21,410.17731,[M-H]-,60.0,test,CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21 +549130,CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21,410.17731,[M-H]-,30.0,test,CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21 +549131,CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21,410.17731,[M-H]-,20.0,test,CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21 +549132,CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21,410.17731,[M-H]-,60.0,test,CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21 +549133,CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21,410.17731,[M-H]-,30.0,test,CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21 +549134,CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21,410.17731,[M-H]-,20.0,test,CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21 +549135,CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21,446.15399,[M+Cl]-,20.0,test,CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21 +549136,CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21,446.15399,[M+Cl]-,20.0,test,CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21 +549137,CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21,446.15399,[M+Cl]-,60.0,test,CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21 +549138,CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21,446.15399,[M+Cl]-,15.0,test,CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21 +549139,CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21,446.15399,[M+Cl]-,20.0,test,CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21 +549140,CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21,394.1813,[M+H-H2O]+,20.0,test,CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21 +549141,CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21,394.1813,[M+H-H2O]+,20.0,test,CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21 +549142,CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21,394.1813,[M+H-H2O]+,60.0,test,CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21 +549143,CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21,394.1813,[M+H-H2O]+,30.0,test,CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21 +549144,CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21,394.1813,[M+H-H2O]+,20.0,test,CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21 +549145,CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21,411.18404,[M]+,20.0,test,CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21 +549146,CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21,411.18404,[M]+,20.0,test,CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21 +549147,CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21,411.18404,[M]+,60.0,test,CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21 +549148,CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21,411.18404,[M]+,30.0,test,CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21 +549149,CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21,411.18404,[M]+,20.0,test,CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21 +549150,CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21,412.19186,[M+H]+,20.0,test,CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21 +549151,CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21,412.19186,[M+H]+,20.0,test,CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21 +549152,CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21,412.19186,[M+H]+,60.0,test,CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21 +549153,CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21,412.19186,[M+H]+,30.0,test,CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21 +549154,CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21,412.19186,[M+H]+,20.0,test,CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21 +549155,CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21,412.19186,[M+H]+,60.0,test,CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21 +549156,CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21,412.19186,[M+H]+,30.0,test,CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21 +549157,CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21,412.19186,[M+H]+,20.0,test,CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21 +549158,O=C(c1cc2c(cc1)ncn2-c1ccc(Cl)cc1)N1CCCN(CC2CCCO2)CC1,439.18953,[M+H]+,20.0,test,O=C(c1ccc2ncn(-c3ccc(Cl)cc3)c2c1)N1CCCN(CC2CCCO2)CC1 +549159,O=C(c1cc2c(cc1)ncn2-c1ccc(Cl)cc1)N1CCCN(CC2CCCO2)CC1,439.18953,[M+H]+,20.0,test,O=C(c1ccc2ncn(-c3ccc(Cl)cc3)c2c1)N1CCCN(CC2CCCO2)CC1 +549160,O=C(c1cc2c(cc1)ncn2-c1ccc(Cl)cc1)N1CCCN(CC2CCCO2)CC1,439.18953,[M+H]+,30.0,test,O=C(c1ccc2ncn(-c3ccc(Cl)cc3)c2c1)N1CCCN(CC2CCCO2)CC1 +549161,O=C(c1cc2c(cc1)ncn2-c1ccc(Cl)cc1)N1CCCN(CC2CCCO2)CC1,439.18953,[M+H]+,60.0,test,O=C(c1ccc2ncn(-c3ccc(Cl)cc3)c2c1)N1CCCN(CC2CCCO2)CC1 +549162,O=C(c1cc2c(cc1)ncn2-c1ccc(Cl)cc1)N1CCCN(CC2CCCO2)CC1,439.18953,[M+H]+,20.0,test,O=C(c1ccc2ncn(-c3ccc(Cl)cc3)c2c1)N1CCCN(CC2CCCO2)CC1 +549163,O=C(c1cc2c(cc1)ncn2-c1ccc(Cl)cc1)N1CCCN(CC2CCCO2)CC1,439.18953,[M+H]+,45.0,test,O=C(c1ccc2ncn(-c3ccc(Cl)cc3)c2c1)N1CCCN(CC2CCCO2)CC1 +549164,O=C(c1cc2c(cc1)ncn2-c1ccc(Cl)cc1)N1CCCN(CC2CCCO2)CC1,439.18953,[M+H]+,60.0,test,O=C(c1ccc2ncn(-c3ccc(Cl)cc3)c2c1)N1CCCN(CC2CCCO2)CC1 +549165,O=C(c1cc2c(cc1)ncn2-c1ccc(Cl)cc1)N1CCCN(CC2CCCO2)CC1,439.18953,[M+H]+,20.0,test,O=C(c1ccc2ncn(-c3ccc(Cl)cc3)c2c1)N1CCCN(CC2CCCO2)CC1 +549166,O=C(CN1CCC2(CC1)NC(=O)N(Cc1ccc(F)cc1)C2=O)NCCc1ccccc1,437.19944,[M-H]-,20.0,test,O=C(CN1CCC2(CC1)NC(=O)N(Cc1ccc(F)cc1)C2=O)NCCc1ccccc1 +549167,O=C(CN1CCC2(CC1)NC(=O)N(Cc1ccc(F)cc1)C2=O)NCCc1ccccc1,437.19944,[M-H]-,20.0,test,O=C(CN1CCC2(CC1)NC(=O)N(Cc1ccc(F)cc1)C2=O)NCCc1ccccc1 +549168,O=C(CN1CCC2(CC1)NC(=O)N(Cc1ccc(F)cc1)C2=O)NCCc1ccccc1,437.19944,[M-H]-,45.0,test,O=C(CN1CCC2(CC1)NC(=O)N(Cc1ccc(F)cc1)C2=O)NCCc1ccccc1 +549169,O=C(CN1CCC2(CC1)NC(=O)N(Cc1ccc(F)cc1)C2=O)NCCc1ccccc1,437.19944,[M-H]-,60.0,test,O=C(CN1CCC2(CC1)NC(=O)N(Cc1ccc(F)cc1)C2=O)NCCc1ccccc1 +549170,O=C(CN1CCC2(CC1)NC(=O)N(Cc1ccc(F)cc1)C2=O)NCCc1ccccc1,437.19944,[M-H]-,20.0,test,O=C(CN1CCC2(CC1)NC(=O)N(Cc1ccc(F)cc1)C2=O)NCCc1ccccc1 +549171,O=C(CN1CCC2(CC1)NC(=O)N(Cc1ccc(F)cc1)C2=O)NCCc1ccccc1,437.19944,[M-H]-,45.0,test,O=C(CN1CCC2(CC1)NC(=O)N(Cc1ccc(F)cc1)C2=O)NCCc1ccccc1 +549172,O=C(CN1CCC2(CC1)NC(=O)N(Cc1ccc(F)cc1)C2=O)NCCc1ccccc1,437.19944,[M-H]-,60.0,test,O=C(CN1CCC2(CC1)NC(=O)N(Cc1ccc(F)cc1)C2=O)NCCc1ccccc1 +549173,O=C(CN1CCC2(CC1)NC(=O)N(Cc1ccc(F)cc1)C2=O)NCCc1ccccc1,437.19944,[M-H]-,20.0,test,O=C(CN1CCC2(CC1)NC(=O)N(Cc1ccc(F)cc1)C2=O)NCCc1ccccc1 +549174,O=C(CN1CCC2(CC1)NC(=O)N(Cc1ccc(F)cc1)C2=O)NCCc1ccccc1,473.17612,[M+Cl]-,20.0,test,O=C(CN1CCC2(CC1)NC(=O)N(Cc1ccc(F)cc1)C2=O)NCCc1ccccc1 +549175,O=C(CN1CCC2(CC1)NC(=O)N(Cc1ccc(F)cc1)C2=O)NCCc1ccccc1,473.17612,[M+Cl]-,20.0,test,O=C(CN1CCC2(CC1)NC(=O)N(Cc1ccc(F)cc1)C2=O)NCCc1ccccc1 +549176,O=C(CN1CCC2(CC1)NC(=O)N(Cc1ccc(F)cc1)C2=O)NCCc1ccccc1,473.17612,[M+Cl]-,60.0,test,O=C(CN1CCC2(CC1)NC(=O)N(Cc1ccc(F)cc1)C2=O)NCCc1ccccc1 +549177,O=C(CN1CCC2(CC1)NC(=O)N(Cc1ccc(F)cc1)C2=O)NCCc1ccccc1,473.17612,[M+Cl]-,15.0,test,O=C(CN1CCC2(CC1)NC(=O)N(Cc1ccc(F)cc1)C2=O)NCCc1ccccc1 +549178,O=C(CN1CCC2(CC1)NC(=O)N(Cc1ccc(F)cc1)C2=O)NCCc1ccccc1,483.20492,[M+FA]-,20.0,test,O=C(CN1CCC2(CC1)NC(=O)N(Cc1ccc(F)cc1)C2=O)NCCc1ccccc1 +549179,O=C(CN1CCC2(CC1)NC(=O)N(Cc1ccc(F)cc1)C2=O)NCCc1ccccc1,483.20492,[M+FA]-,20.0,test,O=C(CN1CCC2(CC1)NC(=O)N(Cc1ccc(F)cc1)C2=O)NCCc1ccccc1 +549180,O=C(CN1CCC2(CC1)NC(=O)N(Cc1ccc(F)cc1)C2=O)NCCc1ccccc1,483.20492,[M+FA]-,60.0,test,O=C(CN1CCC2(CC1)NC(=O)N(Cc1ccc(F)cc1)C2=O)NCCc1ccccc1 +549181,O=C(CN1CCC2(CC1)NC(=O)N(Cc1ccc(F)cc1)C2=O)NCCc1ccccc1,483.20492,[M+FA]-,15.0,test,O=C(CN1CCC2(CC1)NC(=O)N(Cc1ccc(F)cc1)C2=O)NCCc1ccccc1 +549182,O=C(CN1CCC2(CC1)NC(=O)N(Cc1ccc(F)cc1)C2=O)NCCc1ccccc1,483.20492,[M+FA]-,20.0,test,O=C(CN1CCC2(CC1)NC(=O)N(Cc1ccc(F)cc1)C2=O)NCCc1ccccc1 +549183,O=C(CN1CCC2(CC1)NC(=O)N(Cc1ccc(F)cc1)C2=O)NCCc1ccccc1,439.214,[M+H]+,20.0,test,O=C(CN1CCC2(CC1)NC(=O)N(Cc1ccc(F)cc1)C2=O)NCCc1ccccc1 +549184,O=C(CN1CCC2(CC1)NC(=O)N(Cc1ccc(F)cc1)C2=O)NCCc1ccccc1,439.214,[M+H]+,20.0,test,O=C(CN1CCC2(CC1)NC(=O)N(Cc1ccc(F)cc1)C2=O)NCCc1ccccc1 +549185,O=C(CN1CCC2(CC1)NC(=O)N(Cc1ccc(F)cc1)C2=O)NCCc1ccccc1,439.214,[M+H]+,45.0,test,O=C(CN1CCC2(CC1)NC(=O)N(Cc1ccc(F)cc1)C2=O)NCCc1ccccc1 +549186,O=C(CN1CCC2(CC1)NC(=O)N(Cc1ccc(F)cc1)C2=O)NCCc1ccccc1,439.214,[M+H]+,60.0,test,O=C(CN1CCC2(CC1)NC(=O)N(Cc1ccc(F)cc1)C2=O)NCCc1ccccc1 +549187,O=C(CN1CCC2(CC1)NC(=O)N(Cc1ccc(F)cc1)C2=O)NCCc1ccccc1,439.214,[M+H]+,20.0,test,O=C(CN1CCC2(CC1)NC(=O)N(Cc1ccc(F)cc1)C2=O)NCCc1ccccc1 +549188,O=C(CN1CCC2(CC1)NC(=O)N(Cc1ccc(F)cc1)C2=O)NCCc1ccccc1,439.214,[M+H]+,45.0,test,O=C(CN1CCC2(CC1)NC(=O)N(Cc1ccc(F)cc1)C2=O)NCCc1ccccc1 +549189,O=C(CN1CCC2(CC1)NC(=O)N(Cc1ccc(F)cc1)C2=O)NCCc1ccccc1,439.214,[M+H]+,60.0,test,O=C(CN1CCC2(CC1)NC(=O)N(Cc1ccc(F)cc1)C2=O)NCCc1ccccc1 +549190,O=C(CN1CCC2(CC1)NC(=O)N(Cc1ccc(F)cc1)C2=O)NCCc1ccccc1,439.214,[M+H]+,20.0,test,O=C(CN1CCC2(CC1)NC(=O)N(Cc1ccc(F)cc1)C2=O)NCCc1ccccc1 +549191,COc1ccc(-c2ccc(N3CCN(C(=O)Nc4cc(OC)cc(OC)c4)CC3)nn2)cc1,448.19903,[M-H]-,20.0,test,COc1ccc(-c2ccc(N3CCN(C(=O)Nc4cc(OC)cc(OC)c4)CC3)nn2)cc1 +549192,COc1ccc(-c2ccc(N3CCN(C(=O)Nc4cc(OC)cc(OC)c4)CC3)nn2)cc1,448.19903,[M-H]-,20.0,test,COc1ccc(-c2ccc(N3CCN(C(=O)Nc4cc(OC)cc(OC)c4)CC3)nn2)cc1 +549193,COc1ccc(-c2ccc(N3CCN(C(=O)Nc4cc(OC)cc(OC)c4)CC3)nn2)cc1,448.19903,[M-H]-,60.0,test,COc1ccc(-c2ccc(N3CCN(C(=O)Nc4cc(OC)cc(OC)c4)CC3)nn2)cc1 +549194,COc1ccc(-c2ccc(N3CCN(C(=O)Nc4cc(OC)cc(OC)c4)CC3)nn2)cc1,448.19903,[M-H]-,30.0,test,COc1ccc(-c2ccc(N3CCN(C(=O)Nc4cc(OC)cc(OC)c4)CC3)nn2)cc1 +549195,COc1ccc(-c2ccc(N3CCN(C(=O)Nc4cc(OC)cc(OC)c4)CC3)nn2)cc1,448.19903,[M-H]-,20.0,test,COc1ccc(-c2ccc(N3CCN(C(=O)Nc4cc(OC)cc(OC)c4)CC3)nn2)cc1 +549196,COc1ccc(-c2ccc(N3CCN(C(=O)Nc4cc(OC)cc(OC)c4)CC3)nn2)cc1,448.19903,[M-H]-,30.0,test,COc1ccc(-c2ccc(N3CCN(C(=O)Nc4cc(OC)cc(OC)c4)CC3)nn2)cc1 +549197,COc1ccc(-c2ccc(N3CCN(C(=O)Nc4cc(OC)cc(OC)c4)CC3)nn2)cc1,448.19903,[M-H]-,20.0,test,COc1ccc(-c2ccc(N3CCN(C(=O)Nc4cc(OC)cc(OC)c4)CC3)nn2)cc1 +549198,COc1ccc(-c2ccc(N3CCN(C(=O)Nc4cc(OC)cc(OC)c4)CC3)nn2)cc1,448.19903,[M-H]-,60.0,test,COc1ccc(-c2ccc(N3CCN(C(=O)Nc4cc(OC)cc(OC)c4)CC3)nn2)cc1 +549199,COc1ccc(-c2ccc(N3CCN(C(=O)Nc4cc(OC)cc(OC)c4)CC3)nn2)cc1,494.20451,[M+FA]-,20.0,test,COc1ccc(-c2ccc(N3CCN(C(=O)Nc4cc(OC)cc(OC)c4)CC3)nn2)cc1 +549200,COc1ccc(-c2ccc(N3CCN(C(=O)Nc4cc(OC)cc(OC)c4)CC3)nn2)cc1,494.20451,[M+FA]-,20.0,test,COc1ccc(-c2ccc(N3CCN(C(=O)Nc4cc(OC)cc(OC)c4)CC3)nn2)cc1 +549201,COc1ccc(-c2ccc(N3CCN(C(=O)Nc4cc(OC)cc(OC)c4)CC3)nn2)cc1,494.20451,[M+FA]-,60.0,test,COc1ccc(-c2ccc(N3CCN(C(=O)Nc4cc(OC)cc(OC)c4)CC3)nn2)cc1 +549202,COc1ccc(-c2ccc(N3CCN(C(=O)Nc4cc(OC)cc(OC)c4)CC3)nn2)cc1,494.20451,[M+FA]-,15.0,test,COc1ccc(-c2ccc(N3CCN(C(=O)Nc4cc(OC)cc(OC)c4)CC3)nn2)cc1 +549203,COc1ccc(-c2ccc(N3CCN(C(=O)Nc4cc(OC)cc(OC)c4)CC3)nn2)cc1,494.20451,[M+FA]-,20.0,test,COc1ccc(-c2ccc(N3CCN(C(=O)Nc4cc(OC)cc(OC)c4)CC3)nn2)cc1 +549204,COc1ccc(-c2ccc(N3CCN(C(=O)Nc4cc(OC)cc(OC)c4)CC3)nn2)cc1,494.20451,[M+FA]-,60.0,test,COc1ccc(-c2ccc(N3CCN(C(=O)Nc4cc(OC)cc(OC)c4)CC3)nn2)cc1 +549205,COc1ccc(-c2ccc(N3CCN(C(=O)Nc4cc(OC)cc(OC)c4)CC3)nn2)cc1,494.20451,[M+FA]-,20.0,test,COc1ccc(-c2ccc(N3CCN(C(=O)Nc4cc(OC)cc(OC)c4)CC3)nn2)cc1 +549206,COc1ccc(-c2ccc(N3CCN(C(=O)Nc4cc(OC)cc(OC)c4)CC3)nn2)cc1,494.20451,[M+FA]-,15.0,test,COc1ccc(-c2ccc(N3CCN(C(=O)Nc4cc(OC)cc(OC)c4)CC3)nn2)cc1 +549207,CCC(C)NC(=O)CCn1c(=O)c2ccccc2n2c(=O)n(Cc3cccc(OC)c3)nc12,494.20451,[M+FA]-,15.0,test,CCC(C)NC(=O)CCn1c(=O)c2ccccc2n2c(=O)n(Cc3cccc(OC)c3)nc12 +549208,CCC(C)NC(=O)CCn1c(=O)c2ccccc2n2c(=O)n(Cc3cccc(OC)c3)nc12,494.20451,[M+FA]-,20.0,test,CCC(C)NC(=O)CCn1c(=O)c2ccccc2n2c(=O)n(Cc3cccc(OC)c3)nc12 +549209,COc1ccc(C(=O)NC2CCN(C(=O)c3cn(-c4ccccc4C)nn3)CC2)cc1OC,494.20451,[M+FA]-,60.0,test,COc1ccc(C(=O)NC2CCN(C(=O)c3cn(-c4ccccc4C)nn3)CC2)cc1OC +549210,COc1ccc(C(=O)NC2CCN(C(=O)c3cn(-c4ccccc4C)nn3)CC2)cc1OC,450.21358,[M+H]+,20.0,test,COc1ccc(C(=O)NC2CCN(C(=O)c3cn(-c4ccccc4C)nn3)CC2)cc1OC +549211,COc1ccc(C(=O)NC2CCN(C(=O)c3cn(-c4ccccc4C)nn3)CC2)cc1OC,450.21358,[M+H]+,20.0,test,COc1ccc(C(=O)NC2CCN(C(=O)c3cn(-c4ccccc4C)nn3)CC2)cc1OC +549212,COc1ccc(C(=O)NC2CCN(C(=O)c3cn(-c4ccccc4C)nn3)CC2)cc1OC,450.21358,[M+H]+,60.0,test,COc1ccc(C(=O)NC2CCN(C(=O)c3cn(-c4ccccc4C)nn3)CC2)cc1OC +549213,COc1ccc(C(=O)NC2CCN(C(=O)c3cn(-c4ccccc4C)nn3)CC2)cc1OC,450.21358,[M+H]+,15.0,test,COc1ccc(C(=O)NC2CCN(C(=O)c3cn(-c4ccccc4C)nn3)CC2)cc1OC +549214,COc1ccc(C(=O)NC2CCN(C(=O)c3cn(-c4ccccc4C)nn3)CC2)cc1OC,450.21358,[M+H]+,20.0,test,COc1ccc(C(=O)NC2CCN(C(=O)c3cn(-c4ccccc4C)nn3)CC2)cc1OC +549215,CCC(C)NC(=O)CCn1c(=O)c2ccccc2n2c(=O)n(Cc3cccc(OC)c3)nc12,450.21358,[M+H]+,20.0,test,CCC(C)NC(=O)CCn1c(=O)c2ccccc2n2c(=O)n(Cc3cccc(OC)c3)nc12 +549216,CCC(C)NC(=O)CCn1c(=O)c2ccccc2n2c(=O)n(Cc3cccc(OC)c3)nc12,450.21358,[M+H]+,20.0,test,CCC(C)NC(=O)CCn1c(=O)c2ccccc2n2c(=O)n(Cc3cccc(OC)c3)nc12 +549217,CCC(C)NC(=O)CCn1c(=O)c2ccccc2n2c(=O)n(Cc3cccc(OC)c3)nc12,450.21358,[M+H]+,60.0,test,CCC(C)NC(=O)CCn1c(=O)c2ccccc2n2c(=O)n(Cc3cccc(OC)c3)nc12 +549218,CCC(C)NC(=O)CCn1c(=O)c2ccccc2n2c(=O)n(Cc3cccc(OC)c3)nc12,450.21358,[M+H]+,30.0,test,CCC(C)NC(=O)CCn1c(=O)c2ccccc2n2c(=O)n(Cc3cccc(OC)c3)nc12 +549219,CCC(C)NC(=O)CCn1c(=O)c2ccccc2n2c(=O)n(Cc3cccc(OC)c3)nc12,450.21358,[M+H]+,20.0,test,CCC(C)NC(=O)CCn1c(=O)c2ccccc2n2c(=O)n(Cc3cccc(OC)c3)nc12 +549220,COc1ccc(-c2ccc(N3CCN(C(=O)Nc4cc(OC)cc(OC)c4)CC3)nn2)cc1,450.21358,[M+H]+,20.0,test,COc1ccc(-c2ccc(N3CCN(C(=O)Nc4cc(OC)cc(OC)c4)CC3)nn2)cc1 +549221,COc1ccc(-c2ccc(N3CCN(C(=O)Nc4cc(OC)cc(OC)c4)CC3)nn2)cc1,450.21358,[M+H]+,20.0,test,COc1ccc(-c2ccc(N3CCN(C(=O)Nc4cc(OC)cc(OC)c4)CC3)nn2)cc1 +549222,COc1ccc(-c2ccc(N3CCN(C(=O)Nc4cc(OC)cc(OC)c4)CC3)nn2)cc1,450.21358,[M+H]+,60.0,test,COc1ccc(-c2ccc(N3CCN(C(=O)Nc4cc(OC)cc(OC)c4)CC3)nn2)cc1 +549223,COc1ccc(-c2ccc(N3CCN(C(=O)Nc4cc(OC)cc(OC)c4)CC3)nn2)cc1,450.21358,[M+H]+,30.0,test,COc1ccc(-c2ccc(N3CCN(C(=O)Nc4cc(OC)cc(OC)c4)CC3)nn2)cc1 +549224,COc1ccc(-c2ccc(N3CCN(C(=O)Nc4cc(OC)cc(OC)c4)CC3)nn2)cc1,450.21358,[M+H]+,20.0,test,COc1ccc(-c2ccc(N3CCN(C(=O)Nc4cc(OC)cc(OC)c4)CC3)nn2)cc1 +549225,COc1ccc(-c2ccc(N3CCN(C(=O)Nc4cc(OC)cc(OC)c4)CC3)nn2)cc1,450.21358,[M+H]+,30.0,test,COc1ccc(-c2ccc(N3CCN(C(=O)Nc4cc(OC)cc(OC)c4)CC3)nn2)cc1 +549226,COc1ccc(-c2ccc(N3CCN(C(=O)Nc4cc(OC)cc(OC)c4)CC3)nn2)cc1,450.21358,[M+H]+,20.0,test,COc1ccc(-c2ccc(N3CCN(C(=O)Nc4cc(OC)cc(OC)c4)CC3)nn2)cc1 +549227,COc1ccc(-c2ccc(N3CCN(C(=O)Nc4cc(OC)cc(OC)c4)CC3)nn2)cc1,450.21358,[M+H]+,60.0,test,COc1ccc(-c2ccc(N3CCN(C(=O)Nc4cc(OC)cc(OC)c4)CC3)nn2)cc1 +549228,COc1c(Nc2nccc(-c3cn(C)c4c3ccnc4)n2)ccc(N2CCN(C)CC2)c1,430.23498,[M+H]+,20.0,test,COc1cc(N2CCN(C)CC2)ccc1Nc1nccc(-c2cn(C)c3cnccc23)n1 +549229,COc1c(Nc2nccc(-c3cn(C)c4c3ccnc4)n2)ccc(N2CCN(C)CC2)c1,430.23498,[M+H]+,20.0,test,COc1cc(N2CCN(C)CC2)ccc1Nc1nccc(-c2cn(C)c3cnccc23)n1 +549230,COc1c(Nc2nccc(-c3cn(C)c4c3ccnc4)n2)ccc(N2CCN(C)CC2)c1,430.23498,[M+H]+,60.0,test,COc1cc(N2CCN(C)CC2)ccc1Nc1nccc(-c2cn(C)c3cnccc23)n1 +549231,COc1c(Nc2nccc(-c3cn(C)c4c3ccnc4)n2)ccc(N2CCN(C)CC2)c1,430.23498,[M+H]+,45.0,test,COc1cc(N2CCN(C)CC2)ccc1Nc1nccc(-c2cn(C)c3cnccc23)n1 +549232,COc1ccc(Nc2c3cnn(C)c3nc(N3CCN(Cc4ccccc4)CC3)n2)cc1,430.23498,[M+H]+,20.0,test,COc1ccc(Nc2nc(N3CCN(Cc4ccccc4)CC3)nc3c2cnn3C)cc1 +549233,COc1ccc(Nc2c3cnn(C)c3nc(N3CCN(Cc4ccccc4)CC3)n2)cc1,430.23498,[M+H]+,20.0,test,COc1ccc(Nc2nc(N3CCN(Cc4ccccc4)CC3)nc3c2cnn3C)cc1 +549234,COc1ccc(Nc2c3cnn(C)c3nc(N3CCN(Cc4ccccc4)CC3)n2)cc1,430.23498,[M+H]+,60.0,test,COc1ccc(Nc2nc(N3CCN(Cc4ccccc4)CC3)nc3c2cnn3C)cc1 +549235,COc1ccc(Nc2c3cnn(C)c3nc(N3CCN(Cc4ccccc4)CC3)n2)cc1,430.23498,[M+H]+,30.0,test,COc1ccc(Nc2nc(N3CCN(Cc4ccccc4)CC3)nc3c2cnn3C)cc1 +549236,COc1ccc(Nc2c3cnn(C)c3nc(N3CCN(Cc4ccccc4)CC3)n2)cc1,430.23498,[M+H]+,20.0,test,COc1ccc(Nc2nc(N3CCN(Cc4ccccc4)CC3)nc3c2cnn3C)cc1 +549237,COc1ccc(Nc2c3cnn(C)c3nc(N3CCN(Cc4ccccc4)CC3)n2)cc1,430.23498,[M+H]+,60.0,test,COc1ccc(Nc2nc(N3CCN(Cc4ccccc4)CC3)nc3c2cnn3C)cc1 +549238,COc1ccc(Nc2c3cnn(C)c3nc(N3CCN(Cc4ccccc4)CC3)n2)cc1,430.23498,[M+H]+,30.0,test,COc1ccc(Nc2nc(N3CCN(Cc4ccccc4)CC3)nc3c2cnn3C)cc1 +549239,COc1ccc(Nc2c3cnn(C)c3nc(N3CCN(Cc4ccccc4)CC3)n2)cc1,430.23498,[M+H]+,20.0,test,COc1ccc(Nc2nc(N3CCN(Cc4ccccc4)CC3)nc3c2cnn3C)cc1 +549240,Cc1c(C)c2c(CCC(C)(COc3ccc(CC4SC(=O)NC4=O)cc3)O2)c(C)c1O,440.15372,[M-H]-,20.0,test,Cc1c(C)c2c(c(C)c1O)CCC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)O2 +549241,Cc1c(C)c2c(CCC(C)(COc3ccc(CC4SC(=O)NC4=O)cc3)O2)c(C)c1O,440.15372,[M-H]-,20.0,test,Cc1c(C)c2c(c(C)c1O)CCC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)O2 +549242,Cc1c(C)c2c(CCC(C)(COc3ccc(CC4SC(=O)NC4=O)cc3)O2)c(C)c1O,440.15372,[M-H]-,60.0,test,Cc1c(C)c2c(c(C)c1O)CCC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)O2 +549243,Cc1c(C)c2c(CCC(C)(COc3ccc(CC4SC(=O)NC4=O)cc3)O2)c(C)c1O,440.15372,[M-H]-,20.0,test,Cc1c(C)c2c(c(C)c1O)CCC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)O2 +549244,Cc1c(C)c2c(CCC(C)(COc3ccc(CC4SC(=O)NC4=O)cc3)O2)c(C)c1O,440.15372,[M-H]-,45.0,test,Cc1c(C)c2c(c(C)c1O)CCC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)O2 +549245,Cc1c(C)c2c(CCC(C)(COc3ccc(CC4SC(=O)NC4=O)cc3)O2)c(C)c1O,440.15372,[M-H]-,60.0,test,Cc1c(C)c2c(c(C)c1O)CCC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)O2 +549246,Cc1c(C)c2c(CCC(C)(COc3ccc(CC4SC(=O)NC4=O)cc3)O2)c(C)c1O,440.15372,[M-H]-,20.0,test,Cc1c(C)c2c(c(C)c1O)CCC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)O2 +549247,Cc1c(C)c2c(CCC(C)(COc3ccc(CC4SC(=O)NC4=O)cc3)O2)c(C)c1O,440.15372,[M-H]-,45.0,test,Cc1c(C)c2c(c(C)c1O)CCC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)O2 +549248,COc1c(OC)c(OC)cc(-c2cc(OP(=O)(O)O)cc(-c3cc(OC)c(OC)c(OC)c3)c2)c1,505.12691,[M-H]-,20.0,test,COc1cc(-c2cc(OP(=O)(O)O)cc(-c3cc(OC)c(OC)c(OC)c3)c2)cc(OC)c1OC +549249,COc1c(OC)c(OC)cc(-c2cc(OP(=O)(O)O)cc(-c3cc(OC)c(OC)c(OC)c3)c2)c1,505.12691,[M-H]-,60.0,test,COc1cc(-c2cc(OP(=O)(O)O)cc(-c3cc(OC)c(OC)c(OC)c3)c2)cc(OC)c1OC +549250,COc1c(OC)c(OC)cc(-c2cc(OP(=O)(O)O)cc(-c3cc(OC)c(OC)c(OC)c3)c2)c1,505.12691,[M-H]-,30.0,test,COc1cc(-c2cc(OP(=O)(O)O)cc(-c3cc(OC)c(OC)c(OC)c3)c2)cc(OC)c1OC +549251,COc1c(OC)c(OC)cc(-c2cc(OP(=O)(O)O)cc(-c3cc(OC)c(OC)c(OC)c3)c2)c1,505.12691,[M-H]-,20.0,test,COc1cc(-c2cc(OP(=O)(O)O)cc(-c3cc(OC)c(OC)c(OC)c3)c2)cc(OC)c1OC +549252,COc1c(OC)c(OC)cc(-c2cc(OP(=O)(O)O)cc(-c3cc(OC)c(OC)c(OC)c3)c2)c1,505.12691,[M-H]-,60.0,test,COc1cc(-c2cc(OP(=O)(O)O)cc(-c3cc(OC)c(OC)c(OC)c3)c2)cc(OC)c1OC +549253,COc1c(OC)c(OC)cc(-c2cc(OP(=O)(O)O)cc(-c3cc(OC)c(OC)c(OC)c3)c2)c1,505.12691,[M-H]-,30.0,test,COc1cc(-c2cc(OP(=O)(O)O)cc(-c3cc(OC)c(OC)c(OC)c3)c2)cc(OC)c1OC +549254,COc1c(OC)c(OC)cc(-c2cc(OP(=O)(O)O)cc(-c3cc(OC)c(OC)c(OC)c3)c2)c1,505.12691,[M-H]-,20.0,test,COc1cc(-c2cc(OP(=O)(O)O)cc(-c3cc(OC)c(OC)c(OC)c3)c2)cc(OC)c1OC +549255,COc1c(O)c(Cl)cc(C2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CCC3)c1,444.15832,[M-H]-,20.0,test,COc1cc(C2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CCC3)cc(Cl)c1O +549256,COc1c(O)c(Cl)cc(C2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CCC3)c1,444.15832,[M-H]-,20.0,test,COc1cc(C2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CCC3)cc(Cl)c1O +549257,COc1c(O)c(Cl)cc(C2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CCC3)c1,444.15832,[M-H]-,60.0,test,COc1cc(C2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CCC3)cc(Cl)c1O +549258,COc1c(O)c(Cl)cc(C2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CCC3)c1,444.15832,[M-H]-,20.0,test,COc1cc(C2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CCC3)cc(Cl)c1O +549259,COc1c(O)c(Cl)cc(C2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CCC3)c1,444.15832,[M-H]-,45.0,test,COc1cc(C2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CCC3)cc(Cl)c1O +549260,COc1c(O)c(Cl)cc(C2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CCC3)c1,480.135,[M+Cl]-,20.0,test,COc1cc(C2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CCC3)cc(Cl)c1O +549261,COc1c(O)c(Cl)cc(C2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CCC3)c1,480.135,[M+Cl]-,20.0,test,COc1cc(C2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CCC3)cc(Cl)c1O +549262,COc1c(O)c(Cl)cc(C2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CCC3)c1,480.135,[M+Cl]-,60.0,test,COc1cc(C2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CCC3)cc(Cl)c1O +549263,COc1c(O)c(Cl)cc(C2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CCC3)c1,480.135,[M+Cl]-,15.0,test,COc1cc(C2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CCC3)cc(Cl)c1O +549264,COc1c(O)c(Cl)cc(C2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CCC3)c1,480.135,[M+Cl]-,20.0,test,COc1cc(C2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CCC3)cc(Cl)c1O +549265,COc1c(O)c(Cl)cc(C2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CCC3)c1,446.17288,[M+H]+,20.0,test,COc1cc(C2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CCC3)cc(Cl)c1O +549266,COc1c(O)c(Cl)cc(C2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CCC3)c1,446.17288,[M+H]+,20.0,test,COc1cc(C2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CCC3)cc(Cl)c1O +549267,COc1c(O)c(Cl)cc(C2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CCC3)c1,446.17288,[M+H]+,60.0,test,COc1cc(C2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CCC3)cc(Cl)c1O +549268,COc1c(O)c(Cl)cc(C2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CCC3)c1,446.17288,[M+H]+,15.0,test,COc1cc(C2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CCC3)cc(Cl)c1O +549269,COc1c(O)c(Cl)cc(C2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CCC3)c1,446.17288,[M+H]+,20.0,test,COc1cc(C2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CCC3)cc(Cl)c1O +549270,COc1c(OC)cc(CCN2C(=O)CC(N3CCN(c4ccc(F)cc4)CC3)C2=O)cc1,442.21366,[M+H]+,20.0,test,COc1ccc(CCN2C(=O)CC(N3CCN(c4ccc(F)cc4)CC3)C2=O)cc1OC +549271,COc1c(OC)cc(CCN2C(=O)CC(N3CCN(c4ccc(F)cc4)CC3)C2=O)cc1,442.21366,[M+H]+,20.0,test,COc1ccc(CCN2C(=O)CC(N3CCN(c4ccc(F)cc4)CC3)C2=O)cc1OC +549272,COc1c(OC)cc(CCN2C(=O)CC(N3CCN(c4ccc(F)cc4)CC3)C2=O)cc1,442.21366,[M+H]+,60.0,test,COc1ccc(CCN2C(=O)CC(N3CCN(c4ccc(F)cc4)CC3)C2=O)cc1OC +549273,COc1c(OC)cc(CCN2C(=O)CC(N3CCN(c4ccc(F)cc4)CC3)C2=O)cc1,442.21366,[M+H]+,20.0,test,COc1ccc(CCN2C(=O)CC(N3CCN(c4ccc(F)cc4)CC3)C2=O)cc1OC +549274,COc1c(OC)cc(CCN2C(=O)CC(N3CCN(c4ccc(F)cc4)CC3)C2=O)cc1,442.21366,[M+H]+,45.0,test,COc1ccc(CCN2C(=O)CC(N3CCN(c4ccc(F)cc4)CC3)C2=O)cc1OC +549275,COc1c(OC)cc(CCN2C(=O)CC(N3CCN(c4ccc(F)cc4)CC3)C2=O)cc1,442.21366,[M+H]+,60.0,test,COc1ccc(CCN2C(=O)CC(N3CCN(c4ccc(F)cc4)CC3)C2=O)cc1OC +549276,COc1c(OC)cc(CCN2C(=O)CC(N3CCN(c4ccc(F)cc4)CC3)C2=O)cc1,442.21366,[M+H]+,20.0,test,COc1ccc(CCN2C(=O)CC(N3CCN(c4ccc(F)cc4)CC3)C2=O)cc1OC +549277,COc1c(OC)cc(CCN2C(=O)CC(N3CCN(c4ccc(F)cc4)CC3)C2=O)cc1,442.21366,[M+H]+,45.0,test,COc1ccc(CCN2C(=O)CC(N3CCN(c4ccc(F)cc4)CC3)C2=O)cc1OC +549278,Cc1cc(C)c2c(=O)cc(C(=O)NCC(c3cccs3)N3CCCCCC3)oc2c1,423.17479,[M-H]-,20.0,test,Cc1cc(C)c2c(=O)cc(C(=O)NCC(c3cccs3)N3CCCCCC3)oc2c1 +549279,Cc1cc(C)c2c(=O)cc(C(=O)NCC(c3cccs3)N3CCCCCC3)oc2c1,423.17479,[M-H]-,20.0,test,Cc1cc(C)c2c(=O)cc(C(=O)NCC(c3cccs3)N3CCCCCC3)oc2c1 +549280,Cc1cc(C)c2c(=O)cc(C(=O)NCC(c3cccs3)N3CCCCCC3)oc2c1,423.17479,[M-H]-,60.0,test,Cc1cc(C)c2c(=O)cc(C(=O)NCC(c3cccs3)N3CCCCCC3)oc2c1 +549281,Cc1cc(C)c2c(=O)cc(C(=O)NCC(c3cccs3)N3CCCCCC3)oc2c1,423.17479,[M-H]-,30.0,test,Cc1cc(C)c2c(=O)cc(C(=O)NCC(c3cccs3)N3CCCCCC3)oc2c1 +549282,Cc1cc(C)c2c(=O)cc(C(=O)NCC(c3cccs3)N3CCCCCC3)oc2c1,423.17479,[M-H]-,20.0,test,Cc1cc(C)c2c(=O)cc(C(=O)NCC(c3cccs3)N3CCCCCC3)oc2c1 +549283,Cc1cc(C)c2c(=O)cc(C(=O)NCC(c3cccs3)N3CCCCCC3)oc2c1,469.18027,[M+FA]-,20.0,test,Cc1cc(C)c2c(=O)cc(C(=O)NCC(c3cccs3)N3CCCCCC3)oc2c1 +549284,Cc1cc(C)c2c(=O)cc(C(=O)NCC(c3cccs3)N3CCCCCC3)oc2c1,469.18027,[M+FA]-,20.0,test,Cc1cc(C)c2c(=O)cc(C(=O)NCC(c3cccs3)N3CCCCCC3)oc2c1 +549285,Cc1cc(C)c2c(=O)cc(C(=O)NCC(c3cccs3)N3CCCCCC3)oc2c1,469.18027,[M+FA]-,60.0,test,Cc1cc(C)c2c(=O)cc(C(=O)NCC(c3cccs3)N3CCCCCC3)oc2c1 +549286,Cc1cc(C)c2c(=O)cc(C(=O)NCC(c3cccs3)N3CCCCCC3)oc2c1,469.18027,[M+FA]-,15.0,test,Cc1cc(C)c2c(=O)cc(C(=O)NCC(c3cccs3)N3CCCCCC3)oc2c1 +549287,Cc1cc(C)c2c(=O)cc(C(=O)NCC(c3cccs3)N3CCCCCC3)oc2c1,469.18027,[M+FA]-,20.0,test,Cc1cc(C)c2c(=O)cc(C(=O)NCC(c3cccs3)N3CCCCCC3)oc2c1 +549288,Cc1cc(C)c2c(=O)cc(C(=O)NCC(c3cccs3)N3CCCCCC3)oc2c1,425.18934,[M+H]+,20.0,test,Cc1cc(C)c2c(=O)cc(C(=O)NCC(c3cccs3)N3CCCCCC3)oc2c1 +549289,Cc1cc(C)c2c(=O)cc(C(=O)NCC(c3cccs3)N3CCCCCC3)oc2c1,425.18934,[M+H]+,20.0,test,Cc1cc(C)c2c(=O)cc(C(=O)NCC(c3cccs3)N3CCCCCC3)oc2c1 +549290,Cc1cc(C)c2c(=O)cc(C(=O)NCC(c3cccs3)N3CCCCCC3)oc2c1,425.18934,[M+H]+,60.0,test,Cc1cc(C)c2c(=O)cc(C(=O)NCC(c3cccs3)N3CCCCCC3)oc2c1 +549291,Cc1cc(C)c2c(=O)cc(C(=O)NCC(c3cccs3)N3CCCCCC3)oc2c1,425.18934,[M+H]+,30.0,test,Cc1cc(C)c2c(=O)cc(C(=O)NCC(c3cccs3)N3CCCCCC3)oc2c1 +549292,Cc1cc(C)c2c(=O)cc(C(=O)NCC(c3cccs3)N3CCCCCC3)oc2c1,425.18934,[M+H]+,20.0,test,Cc1cc(C)c2c(=O)cc(C(=O)NCC(c3cccs3)N3CCCCCC3)oc2c1 +549293,Cc1cc(C)c2c(=O)cc(C(=O)NCC(c3cccs3)N3CCCCCC3)oc2c1,425.18934,[M+H]+,60.0,test,Cc1cc(C)c2c(=O)cc(C(=O)NCC(c3cccs3)N3CCCCCC3)oc2c1 +549294,Cc1cc(C)c2c(=O)cc(C(=O)NCC(c3cccs3)N3CCCCCC3)oc2c1,425.18934,[M+H]+,30.0,test,Cc1cc(C)c2c(=O)cc(C(=O)NCC(c3cccs3)N3CCCCCC3)oc2c1 +549295,Cc1cc(C)c2c(=O)cc(C(=O)NCC(c3cccs3)N3CCCCCC3)oc2c1,425.18934,[M+H]+,20.0,test,Cc1cc(C)c2c(=O)cc(C(=O)NCC(c3cccs3)N3CCCCCC3)oc2c1 +549296,Cc1ccc(S(=O)(=O)NCC(c2cccc3ccccc23)N2CCOCC2)cc1C,423.17479,[M-H]-,20.0,test,Cc1ccc(S(=O)(=O)NCC(c2cccc3ccccc23)N2CCOCC2)cc1C +549297,Cc1ccc(S(=O)(=O)NCC(c2cccc3ccccc23)N2CCOCC2)cc1C,423.17479,[M-H]-,20.0,test,Cc1ccc(S(=O)(=O)NCC(c2cccc3ccccc23)N2CCOCC2)cc1C +549298,Cc1ccc(S(=O)(=O)NCC(c2cccc3ccccc23)N2CCOCC2)cc1C,423.17479,[M-H]-,60.0,test,Cc1ccc(S(=O)(=O)NCC(c2cccc3ccccc23)N2CCOCC2)cc1C +549299,Cc1ccc(S(=O)(=O)NCC(c2cccc3ccccc23)N2CCOCC2)cc1C,423.17479,[M-H]-,30.0,test,Cc1ccc(S(=O)(=O)NCC(c2cccc3ccccc23)N2CCOCC2)cc1C +549300,Cc1ccc(S(=O)(=O)NCC(c2cccc3ccccc23)N2CCOCC2)cc1C,423.17479,[M-H]-,20.0,test,Cc1ccc(S(=O)(=O)NCC(c2cccc3ccccc23)N2CCOCC2)cc1C +549301,Cc1ccc(S(=O)(=O)NCC(c2cccc3ccccc23)N2CCOCC2)cc1C,425.18934,[M+H]+,20.0,test,Cc1ccc(S(=O)(=O)NCC(c2cccc3ccccc23)N2CCOCC2)cc1C +549302,Cc1ccc(S(=O)(=O)NCC(c2cccc3ccccc23)N2CCOCC2)cc1C,425.18934,[M+H]+,20.0,test,Cc1ccc(S(=O)(=O)NCC(c2cccc3ccccc23)N2CCOCC2)cc1C +549303,Cc1ccc(S(=O)(=O)NCC(c2cccc3ccccc23)N2CCOCC2)cc1C,425.18934,[M+H]+,60.0,test,Cc1ccc(S(=O)(=O)NCC(c2cccc3ccccc23)N2CCOCC2)cc1C +549304,Cc1ccc(S(=O)(=O)NCC(c2cccc3ccccc23)N2CCOCC2)cc1C,425.18934,[M+H]+,30.0,test,Cc1ccc(S(=O)(=O)NCC(c2cccc3ccccc23)N2CCOCC2)cc1C +549305,Cc1ccc(S(=O)(=O)NCC(c2cccc3ccccc23)N2CCOCC2)cc1C,425.18934,[M+H]+,20.0,test,Cc1ccc(S(=O)(=O)NCC(c2cccc3ccccc23)N2CCOCC2)cc1C +549306,Cc1ccc(S(=O)(=O)NCC(c2cccc3ccccc23)N2CCOCC2)cc1C,425.18934,[M+H]+,30.0,test,Cc1ccc(S(=O)(=O)NCC(c2cccc3ccccc23)N2CCOCC2)cc1C +549307,Cc1ccc(S(=O)(=O)NCC(c2cccc3ccccc23)N2CCOCC2)cc1C,425.18934,[M+H]+,60.0,test,Cc1ccc(S(=O)(=O)NCC(c2cccc3ccccc23)N2CCOCC2)cc1C +549308,Cc1ccc(S(=O)(=O)NCC(c2cccc3ccccc23)N2CCOCC2)cc1C,425.18934,[M+H]+,20.0,test,Cc1ccc(S(=O)(=O)NCC(c2cccc3ccccc23)N2CCOCC2)cc1C +549309,COCCn1c(NC(=O)C2(C)CCCN(C(=O)c3ccccc3)C2)nc2ccccc21,419.20887,[M-H]-,20.0,test,COCCn1c(NC(=O)C2(C)CCCN(C(=O)c3ccccc3)C2)nc2ccccc21 +549310,COCCn1c(NC(=O)C2(C)CCCN(C(=O)c3ccccc3)C2)nc2ccccc21,419.20887,[M-H]-,20.0,test,COCCn1c(NC(=O)C2(C)CCCN(C(=O)c3ccccc3)C2)nc2ccccc21 +549311,COCCn1c(NC(=O)C2(C)CCCN(C(=O)c3ccccc3)C2)nc2ccccc21,419.20887,[M-H]-,60.0,test,COCCn1c(NC(=O)C2(C)CCCN(C(=O)c3ccccc3)C2)nc2ccccc21 +549312,COCCn1c(NC(=O)C2(C)CCCN(C(=O)c3ccccc3)C2)nc2ccccc21,419.20887,[M-H]-,20.0,test,COCCn1c(NC(=O)C2(C)CCCN(C(=O)c3ccccc3)C2)nc2ccccc21 +549313,COCCn1c(NC(=O)C2(C)CCCN(C(=O)c3ccccc3)C2)nc2ccccc21,419.20887,[M-H]-,45.0,test,COCCn1c(NC(=O)C2(C)CCCN(C(=O)c3ccccc3)C2)nc2ccccc21 +549314,CCOc1ccccc1C(=O)N1CCCC1C(=O)NCc1nc2ccccc2n1CC,419.20887,[M-H]-,20.0,test,CCOc1ccccc1C(=O)N1CCCC1C(=O)NCc1nc2ccccc2n1CC +549315,CCOc1ccccc1C(=O)N1CCCC1C(=O)NCc1nc2ccccc2n1CC,419.20887,[M-H]-,20.0,test,CCOc1ccccc1C(=O)N1CCCC1C(=O)NCc1nc2ccccc2n1CC +549316,CCOc1ccccc1C(=O)N1CCCC1C(=O)NCc1nc2ccccc2n1CC,419.20887,[M-H]-,60.0,test,CCOc1ccccc1C(=O)N1CCCC1C(=O)NCc1nc2ccccc2n1CC +549317,CCOc1ccccc1C(=O)N1CCCC1C(=O)NCc1nc2ccccc2n1CC,419.20887,[M-H]-,30.0,test,CCOc1ccccc1C(=O)N1CCCC1C(=O)NCc1nc2ccccc2n1CC +549318,CCOc1ccccc1C(=O)N1CCCC1C(=O)NCc1nc2ccccc2n1CC,419.20887,[M-H]-,20.0,test,CCOc1ccccc1C(=O)N1CCCC1C(=O)NCc1nc2ccccc2n1CC +549319,CCOc1ccccc1C(=O)N1CCCC1C(=O)NCc1nc2ccccc2n1CC,465.21434,[M+FA]-,20.0,test,CCOc1ccccc1C(=O)N1CCCC1C(=O)NCc1nc2ccccc2n1CC +549320,CCOc1ccccc1C(=O)N1CCCC1C(=O)NCc1nc2ccccc2n1CC,465.21434,[M+FA]-,20.0,test,CCOc1ccccc1C(=O)N1CCCC1C(=O)NCc1nc2ccccc2n1CC +549321,CCOc1ccccc1C(=O)N1CCCC1C(=O)NCc1nc2ccccc2n1CC,465.21434,[M+FA]-,60.0,test,CCOc1ccccc1C(=O)N1CCCC1C(=O)NCc1nc2ccccc2n1CC +549322,CCOc1ccccc1C(=O)N1CCCC1C(=O)NCc1nc2ccccc2n1CC,465.21434,[M+FA]-,15.0,test,CCOc1ccccc1C(=O)N1CCCC1C(=O)NCc1nc2ccccc2n1CC +549323,CCOc1ccccc1C(=O)N1CCCC1C(=O)NCc1nc2ccccc2n1CC,465.21434,[M+FA]-,20.0,test,CCOc1ccccc1C(=O)N1CCCC1C(=O)NCc1nc2ccccc2n1CC +549324,CCOc1ccccc1C(=O)N1CCCC1C(=O)NCc1nc2ccccc2n1CC,421.22342,[M+H]+,20.0,test,CCOc1ccccc1C(=O)N1CCCC1C(=O)NCc1nc2ccccc2n1CC +549325,CCOc1ccccc1C(=O)N1CCCC1C(=O)NCc1nc2ccccc2n1CC,421.22342,[M+H]+,20.0,test,CCOc1ccccc1C(=O)N1CCCC1C(=O)NCc1nc2ccccc2n1CC +549326,CCOc1ccccc1C(=O)N1CCCC1C(=O)NCc1nc2ccccc2n1CC,421.22342,[M+H]+,60.0,test,CCOc1ccccc1C(=O)N1CCCC1C(=O)NCc1nc2ccccc2n1CC +549327,CCOc1ccccc1C(=O)N1CCCC1C(=O)NCc1nc2ccccc2n1CC,421.22342,[M+H]+,30.0,test,CCOc1ccccc1C(=O)N1CCCC1C(=O)NCc1nc2ccccc2n1CC +549328,CCOc1ccccc1C(=O)N1CCCC1C(=O)NCc1nc2ccccc2n1CC,421.22342,[M+H]+,20.0,test,CCOc1ccccc1C(=O)N1CCCC1C(=O)NCc1nc2ccccc2n1CC +549329,CCOc1ccccc1C(=O)N1CCCC1C(=O)NCc1nc2ccccc2n1CC,421.22342,[M+H]+,60.0,test,CCOc1ccccc1C(=O)N1CCCC1C(=O)NCc1nc2ccccc2n1CC +549330,CCOc1ccccc1C(=O)N1CCCC1C(=O)NCc1nc2ccccc2n1CC,421.22342,[M+H]+,30.0,test,CCOc1ccccc1C(=O)N1CCCC1C(=O)NCc1nc2ccccc2n1CC +549331,CCOc1ccccc1C(=O)N1CCCC1C(=O)NCc1nc2ccccc2n1CC,421.22342,[M+H]+,20.0,test,CCOc1ccccc1C(=O)N1CCCC1C(=O)NCc1nc2ccccc2n1CC +549332,COCCn1c(NC(=O)C2(C)CCCN(C(=O)c3ccccc3)C2)nc2ccccc21,421.22342,[M+H]+,20.0,test,COCCn1c(NC(=O)C2(C)CCCN(C(=O)c3ccccc3)C2)nc2ccccc21 +549333,COCCn1c(NC(=O)C2(C)CCCN(C(=O)c3ccccc3)C2)nc2ccccc21,421.22342,[M+H]+,20.0,test,COCCn1c(NC(=O)C2(C)CCCN(C(=O)c3ccccc3)C2)nc2ccccc21 +549334,COCCn1c(NC(=O)C2(C)CCCN(C(=O)c3ccccc3)C2)nc2ccccc21,421.22342,[M+H]+,60.0,test,COCCn1c(NC(=O)C2(C)CCCN(C(=O)c3ccccc3)C2)nc2ccccc21 +549335,COCCn1c(NC(=O)C2(C)CCCN(C(=O)c3ccccc3)C2)nc2ccccc21,421.22342,[M+H]+,20.0,test,COCCn1c(NC(=O)C2(C)CCCN(C(=O)c3ccccc3)C2)nc2ccccc21 +549336,COCCn1c(NC(=O)C2(C)CCCN(C(=O)c3ccccc3)C2)nc2ccccc21,421.22342,[M+H]+,45.0,test,COCCn1c(NC(=O)C2(C)CCCN(C(=O)c3ccccc3)C2)nc2ccccc21 +549337,COCCn1c(NC(=O)C2(C)CCCN(C(=O)c3ccccc3)C2)nc2ccccc21,421.22342,[M+H]+,60.0,test,COCCn1c(NC(=O)C2(C)CCCN(C(=O)c3ccccc3)C2)nc2ccccc21 +549338,COCCn1c(NC(=O)C2(C)CCCN(C(=O)c3ccccc3)C2)nc2ccccc21,421.22342,[M+H]+,20.0,test,COCCn1c(NC(=O)C2(C)CCCN(C(=O)c3ccccc3)C2)nc2ccccc21 +549339,COCCn1c(NC(=O)C2(C)CCCN(C(=O)c3ccccc3)C2)nc2ccccc21,421.22342,[M+H]+,45.0,test,COCCn1c(NC(=O)C2(C)CCCN(C(=O)c3ccccc3)C2)nc2ccccc21 +549340,CC1(C)Oc2ncnc(N)c2N=C1c1ccc(C23CCC(CC(=O)O)(CC2)CC3)cc1,419.20887,[M-H]-,20.0,test,CC1(C)Oc2ncnc(N)c2N=C1c1ccc(C23CCC(CC(=O)O)(CC2)CC3)cc1 +549341,CC1(C)Oc2ncnc(N)c2N=C1c1ccc(C23CCC(CC(=O)O)(CC2)CC3)cc1,419.20887,[M-H]-,20.0,test,CC1(C)Oc2ncnc(N)c2N=C1c1ccc(C23CCC(CC(=O)O)(CC2)CC3)cc1 +549342,CC1(C)Oc2ncnc(N)c2N=C1c1ccc(C23CCC(CC(=O)O)(CC2)CC3)cc1,419.20887,[M-H]-,60.0,test,CC1(C)Oc2ncnc(N)c2N=C1c1ccc(C23CCC(CC(=O)O)(CC2)CC3)cc1 +549343,CC1(C)Oc2ncnc(N)c2N=C1c1ccc(C23CCC(CC(=O)O)(CC2)CC3)cc1,419.20887,[M-H]-,45.0,test,CC1(C)Oc2ncnc(N)c2N=C1c1ccc(C23CCC(CC(=O)O)(CC2)CC3)cc1 +549344,CC1(C)Oc2ncnc(N)c2N=C1c1ccc(C23CCC(CC(=O)O)(CC2)CC3)cc1,402.20503,[M-H2O]+,20.0,test,CC1(C)Oc2ncnc(N)c2N=C1c1ccc(C23CCC(CC(=O)O)(CC2)CC3)cc1 +549345,CC1(C)Oc2ncnc(N)c2N=C1c1ccc(C23CCC(CC(=O)O)(CC2)CC3)cc1,402.20503,[M-H2O]+,20.0,test,CC1(C)Oc2ncnc(N)c2N=C1c1ccc(C23CCC(CC(=O)O)(CC2)CC3)cc1 +549346,CC1(C)Oc2ncnc(N)c2N=C1c1ccc(C23CCC(CC(=O)O)(CC2)CC3)cc1,402.20503,[M-H2O]+,60.0,test,CC1(C)Oc2ncnc(N)c2N=C1c1ccc(C23CCC(CC(=O)O)(CC2)CC3)cc1 +549347,CC1(C)Oc2ncnc(N)c2N=C1c1ccc(C23CCC(CC(=O)O)(CC2)CC3)cc1,402.20503,[M-H2O]+,15.0,test,CC1(C)Oc2ncnc(N)c2N=C1c1ccc(C23CCC(CC(=O)O)(CC2)CC3)cc1 +549348,CC1(C)Oc2ncnc(N)c2N=C1c1ccc(C23CCC(CC(=O)O)(CC2)CC3)cc1,402.20503,[M-H2O]+,20.0,test,CC1(C)Oc2ncnc(N)c2N=C1c1ccc(C23CCC(CC(=O)O)(CC2)CC3)cc1 +549349,CC1(C)Oc2ncnc(N)c2N=C1c1ccc(C23CCC(CC(=O)O)(CC2)CC3)cc1,421.22342,[M+H]+,20.0,test,CC1(C)Oc2ncnc(N)c2N=C1c1ccc(C23CCC(CC(=O)O)(CC2)CC3)cc1 +549350,CC1(C)Oc2ncnc(N)c2N=C1c1ccc(C23CCC(CC(=O)O)(CC2)CC3)cc1,421.22342,[M+H]+,20.0,test,CC1(C)Oc2ncnc(N)c2N=C1c1ccc(C23CCC(CC(=O)O)(CC2)CC3)cc1 +549351,CC1(C)Oc2ncnc(N)c2N=C1c1ccc(C23CCC(CC(=O)O)(CC2)CC3)cc1,421.22342,[M+H]+,60.0,test,CC1(C)Oc2ncnc(N)c2N=C1c1ccc(C23CCC(CC(=O)O)(CC2)CC3)cc1 +549352,CC1(C)Oc2ncnc(N)c2N=C1c1ccc(C23CCC(CC(=O)O)(CC2)CC3)cc1,421.22342,[M+H]+,20.0,test,CC1(C)Oc2ncnc(N)c2N=C1c1ccc(C23CCC(CC(=O)O)(CC2)CC3)cc1 +549353,CC1(C)Oc2ncnc(N)c2N=C1c1ccc(C23CCC(CC(=O)O)(CC2)CC3)cc1,421.22342,[M+H]+,45.0,test,CC1(C)Oc2ncnc(N)c2N=C1c1ccc(C23CCC(CC(=O)O)(CC2)CC3)cc1 +549354,CC1(C)Oc2ncnc(N)c2N=C1c1ccc(C23CCC(CC(=O)O)(CC2)CC3)cc1,421.22342,[M+H]+,60.0,test,CC1(C)Oc2ncnc(N)c2N=C1c1ccc(C23CCC(CC(=O)O)(CC2)CC3)cc1 +549355,CC1(C)Oc2ncnc(N)c2N=C1c1ccc(C23CCC(CC(=O)O)(CC2)CC3)cc1,421.22342,[M+H]+,20.0,test,CC1(C)Oc2ncnc(N)c2N=C1c1ccc(C23CCC(CC(=O)O)(CC2)CC3)cc1 +549356,COc1c(OC)cc2c(N3CCN(c4ccccc4OC)CC3)nc(C3CC3)nc2c1,421.22342,[M+H]+,20.0,test,COc1cc2nc(C3CC3)nc(N3CCN(c4ccccc4OC)CC3)c2cc1OC +549357,COc1c(OC)cc2c(N3CCN(c4ccccc4OC)CC3)nc(C3CC3)nc2c1,421.22342,[M+H]+,20.0,test,COc1cc2nc(C3CC3)nc(N3CCN(c4ccccc4OC)CC3)c2cc1OC +549358,COc1c(OC)cc2c(N3CCN(c4ccccc4OC)CC3)nc(C3CC3)nc2c1,421.22342,[M+H]+,60.0,test,COc1cc2nc(C3CC3)nc(N3CCN(c4ccccc4OC)CC3)c2cc1OC +549359,COc1c(OC)cc2c(N3CCN(c4ccccc4OC)CC3)nc(C3CC3)nc2c1,421.22342,[M+H]+,20.0,test,COc1cc2nc(C3CC3)nc(N3CCN(c4ccccc4OC)CC3)c2cc1OC +549360,COc1c(OC)cc2c(N3CCN(c4ccccc4OC)CC3)nc(C3CC3)nc2c1,421.22342,[M+H]+,60.0,test,COc1cc2nc(C3CC3)nc(N3CCN(c4ccccc4OC)CC3)c2cc1OC +549361,COc1c(OC)cc2c(N3CCN(c4ccccc4OC)CC3)nc(C3CC3)nc2c1,421.22342,[M+H]+,20.0,test,COc1cc2nc(C3CC3)nc(N3CCN(c4ccccc4OC)CC3)c2cc1OC +549362,CCOc1ccc(NC(=O)Cn2c(=O)nc(N3CCCC(C)C3)c3ccccc32)cc1,421.22342,[M+H]+,30.0,test,CCOc1ccc(NC(=O)Cn2c(=O)nc(N3CCCC(C)C3)c3ccccc32)cc1 +549363,CCOc1ccc(NC(=O)Cn2c(=O)nc(N3CCCC(C)C3)c3ccccc32)cc1,421.22342,[M+H]+,30.0,test,CCOc1ccc(NC(=O)Cn2c(=O)nc(N3CCCC(C)C3)c3ccccc32)cc1 +549364,CCOc1ccc(NC(=O)Cn2c(=O)nc(N3CCCC(C)C3)c3ccccc32)cc1,421.22342,[M+H]+,60.0,test,CCOc1ccc(NC(=O)Cn2c(=O)nc(N3CCCC(C)C3)c3ccccc32)cc1 +549365,CCOc1ccc(NC(=O)Cn2c(=O)nc(N3CCCC(C)C3)c3ccccc32)cc1,421.22342,[M+H]+,20.0,test,CCOc1ccc(NC(=O)Cn2c(=O)nc(N3CCCC(C)C3)c3ccccc32)cc1 +549366,CCOc1ccc(NC(=O)Cn2c(=O)nc(N3CCCC(C)C3)c3ccccc32)cc1,421.22342,[M+H]+,30.0,test,CCOc1ccc(NC(=O)Cn2c(=O)nc(N3CCCC(C)C3)c3ccccc32)cc1 +549367,CCc1nc(C)cn2nc(-c3cc(=O)n4cc(C5CCN(C)CC5)cc(C)c4n3)cc12,417.23974,[M+H]+,20.0,test,CCc1nc(C)cn2nc(-c3cc(=O)n4cc(C5CCN(C)CC5)cc(C)c4n3)cc12 +549368,CCc1nc(C)cn2nc(-c3cc(=O)n4cc(C5CCN(C)CC5)cc(C)c4n3)cc12,417.23974,[M+H]+,45.0,test,CCc1nc(C)cn2nc(-c3cc(=O)n4cc(C5CCN(C)CC5)cc(C)c4n3)cc12 +549369,CCc1nn2c(C)cc(C)nc2c1Cc1ccc(-c2nnc(C3CCNCC3)o2)cc1,417.23974,[M+H]+,20.0,test,CCc1nn2c(C)cc(C)nc2c1Cc1ccc(-c2nnc(C3CCNCC3)o2)cc1 +549370,CCc1nn2c(C)cc(C)nc2c1Cc1ccc(-c2nnc(C3CCNCC3)o2)cc1,417.23974,[M+H]+,20.0,test,CCc1nn2c(C)cc(C)nc2c1Cc1ccc(-c2nnc(C3CCNCC3)o2)cc1 +549371,CCc1nn2c(C)cc(C)nc2c1Cc1ccc(-c2nnc(C3CCNCC3)o2)cc1,417.23974,[M+H]+,60.0,test,CCc1nn2c(C)cc(C)nc2c1Cc1ccc(-c2nnc(C3CCNCC3)o2)cc1 +549372,CCc1nn2c(C)cc(C)nc2c1Cc1ccc(-c2nnc(C3CCNCC3)o2)cc1,417.23974,[M+H]+,20.0,test,CCc1nn2c(C)cc(C)nc2c1Cc1ccc(-c2nnc(C3CCNCC3)o2)cc1 +549373,CCc1nn2c(C)cc(C)nc2c1Cc1ccc(-c2nnc(C3CCNCC3)o2)cc1,417.23974,[M+H]+,45.0,test,CCc1nn2c(C)cc(C)nc2c1Cc1ccc(-c2nnc(C3CCNCC3)o2)cc1 +549374,CCc1nc(C)cn2nc(-c3cc(=O)n4cc(C5CCN(C)CC5)cc(C)c4n3)cc12,417.23974,[M+H]+,20.0,test,CCc1nc(C)cn2nc(-c3cc(=O)n4cc(C5CCN(C)CC5)cc(C)c4n3)cc12 +549375,CCc1nc(C)cn2nc(-c3cc(=O)n4cc(C5CCN(C)CC5)cc(C)c4n3)cc12,417.23974,[M+H]+,20.0,test,CCc1nc(C)cn2nc(-c3cc(=O)n4cc(C5CCN(C)CC5)cc(C)c4n3)cc12 +549376,CCc1nc(C)cn2nc(-c3cc(=O)n4cc(C5CCN(C)CC5)cc(C)c4n3)cc12,417.23974,[M+H]+,60.0,test,CCc1nc(C)cn2nc(-c3cc(=O)n4cc(C5CCN(C)CC5)cc(C)c4n3)cc12 +549377,CCc1nc(C)cn2nc(-c3cc(=O)n4cc(C5CCN(C)CC5)cc(C)c4n3)cc12,417.23974,[M+H]+,20.0,test,CCc1nc(C)cn2nc(-c3cc(=O)n4cc(C5CCN(C)CC5)cc(C)c4n3)cc12 +549378,CCc1nc(C)cn2nc(-c3cc(=O)n4cc(C5CCN(C)CC5)cc(C)c4n3)cc12,417.23974,[M+H]+,60.0,test,CCc1nc(C)cn2nc(-c3cc(=O)n4cc(C5CCN(C)CC5)cc(C)c4n3)cc12 +549379,Cc1cc(C)n(-c2ccnc(N3CCC(C(=O)N4CCc5ccccc5C4)CC3)n2)n1,417.23974,[M+H]+,20.0,test,Cc1cc(C)n(-c2ccnc(N3CCC(C(=O)N4CCc5ccccc5C4)CC3)n2)n1 +549380,Cc1cc(C)n(-c2ccnc(N3CCC(C(=O)N4CCc5ccccc5C4)CC3)n2)n1,417.23974,[M+H]+,20.0,test,Cc1cc(C)n(-c2ccnc(N3CCC(C(=O)N4CCc5ccccc5C4)CC3)n2)n1 +549381,Cc1cc(C)n(-c2ccnc(N3CCC(C(=O)N4CCc5ccccc5C4)CC3)n2)n1,417.23974,[M+H]+,45.0,test,Cc1cc(C)n(-c2ccnc(N3CCC(C(=O)N4CCc5ccccc5C4)CC3)n2)n1 +549382,Cc1cc(C)n(-c2ccnc(N3CCC(C(=O)N4CCc5ccccc5C4)CC3)n2)n1,417.23974,[M+H]+,60.0,test,Cc1cc(C)n(-c2ccnc(N3CCC(C(=O)N4CCc5ccccc5C4)CC3)n2)n1 +549383,Cc1cc(C)n(-c2ccnc(N3CCC(C(=O)N4CCc5ccccc5C4)CC3)n2)n1,417.23974,[M+H]+,20.0,test,Cc1cc(C)n(-c2ccnc(N3CCC(C(=O)N4CCc5ccccc5C4)CC3)n2)n1 +549384,Cc1cc(C)n(-c2ccnc(N3CCC(C(=O)N4CCc5ccccc5C4)CC3)n2)n1,417.23974,[M+H]+,45.0,test,Cc1cc(C)n(-c2ccnc(N3CCC(C(=O)N4CCc5ccccc5C4)CC3)n2)n1 +549385,Cc1cc(C)n(-c2ccnc(N3CCC(C(=O)N4CCc5ccccc5C4)CC3)n2)n1,417.23974,[M+H]+,20.0,test,Cc1cc(C)n(-c2ccnc(N3CCC(C(=O)N4CCc5ccccc5C4)CC3)n2)n1 +549386,Cc1cc(C)n(-c2ccnc(N3CCC(C(=O)N4CCc5ccccc5C4)CC3)n2)n1,417.23974,[M+H]+,60.0,test,Cc1cc(C)n(-c2ccnc(N3CCC(C(=O)N4CCc5ccccc5C4)CC3)n2)n1 +549387,O=C(OC[C@@]1(O)CO[C@@H](O[C@H]2[C@H](Oc3ccc(O)cc3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H]1O)c1ccc(O)cc1,523.14571,[M-H]-,20.0,test,O=C(OC[C@@]1(O)CO[C@@H](O[C@H]2[C@H](Oc3ccc(O)cc3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H]1O)c1ccc(O)cc1 +549388,O=C(OC[C@@]1(O)CO[C@@H](O[C@H]2[C@H](Oc3ccc(O)cc3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H]1O)c1ccc(O)cc1,523.14571,[M-H]-,20.0,test,O=C(OC[C@@]1(O)CO[C@@H](O[C@H]2[C@H](Oc3ccc(O)cc3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H]1O)c1ccc(O)cc1 +549389,O=C(OC[C@@]1(O)CO[C@@H](O[C@H]2[C@H](Oc3ccc(O)cc3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H]1O)c1ccc(O)cc1,523.14571,[M-H]-,60.0,test,O=C(OC[C@@]1(O)CO[C@@H](O[C@H]2[C@H](Oc3ccc(O)cc3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H]1O)c1ccc(O)cc1 +549390,O=C(OC[C@@]1(O)CO[C@@H](O[C@H]2[C@H](Oc3ccc(O)cc3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H]1O)c1ccc(O)cc1,523.14571,[M-H]-,30.0,test,O=C(OC[C@@]1(O)CO[C@@H](O[C@H]2[C@H](Oc3ccc(O)cc3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H]1O)c1ccc(O)cc1 +549391,O=C(OC[C@@]1(O)CO[C@@H](O[C@H]2[C@H](Oc3ccc(O)cc3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H]1O)c1ccc(O)cc1,523.14571,[M-H]-,20.0,test,O=C(OC[C@@]1(O)CO[C@@H](O[C@H]2[C@H](Oc3ccc(O)cc3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H]1O)c1ccc(O)cc1 +549392,O=C(OC[C@@]1(O)CO[C@@H](O[C@H]2[C@H](Oc3ccc(O)cc3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H]1O)c1ccc(O)cc1,523.14571,[M-H]-,60.0,test,O=C(OC[C@@]1(O)CO[C@@H](O[C@H]2[C@H](Oc3ccc(O)cc3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H]1O)c1ccc(O)cc1 +549393,O=C(OC[C@@]1(O)CO[C@@H](O[C@H]2[C@H](Oc3ccc(O)cc3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H]1O)c1ccc(O)cc1,523.14571,[M-H]-,30.0,test,O=C(OC[C@@]1(O)CO[C@@H](O[C@H]2[C@H](Oc3ccc(O)cc3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H]1O)c1ccc(O)cc1 +549394,O=C(OC[C@@]1(O)CO[C@@H](O[C@H]2[C@H](Oc3ccc(O)cc3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H]1O)c1ccc(O)cc1,523.14571,[M-H]-,20.0,test,O=C(OC[C@@]1(O)CO[C@@H](O[C@H]2[C@H](Oc3ccc(O)cc3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H]1O)c1ccc(O)cc1 +549395,O=C(/C=C/c1cc(O)c(O)cc1)O[C@H]1[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@@]2(CO)O[C@@H]12,523.14571,[M-H]-,20.0,test,O=C(/C=C/c1ccc(O)c(O)c1)O[C@H]1[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@@]2(CO)O[C@@H]12 +549396,O=C(/C=C/c1cc(O)c(O)cc1)O[C@H]1[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@@]2(CO)O[C@@H]12,523.14571,[M-H]-,20.0,test,O=C(/C=C/c1ccc(O)c(O)c1)O[C@H]1[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@@]2(CO)O[C@@H]12 +549397,O=C(/C=C/c1cc(O)c(O)cc1)O[C@H]1[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@@]2(CO)O[C@@H]12,523.14571,[M-H]-,60.0,test,O=C(/C=C/c1ccc(O)c(O)c1)O[C@H]1[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@@]2(CO)O[C@@H]12 +549398,O=C(/C=C/c1cc(O)c(O)cc1)O[C@H]1[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@@]2(CO)O[C@@H]12,523.14571,[M-H]-,45.0,test,O=C(/C=C/c1ccc(O)c(O)c1)O[C@H]1[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@@]2(CO)O[C@@H]12 +549399,COc1c(O)ccc(C(=O)OCC2=CCC3C(C(=O)O)=COC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C23)c1,523.14571,[M-H]-,20.0,test,COc1cc(C(=O)OCC2=CCC3C(C(=O)O)=COC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C23)ccc1O +549400,COc1c(O)ccc(C(=O)OCC2=CCC3C(C(=O)O)=COC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C23)c1,523.14571,[M-H]-,20.0,test,COc1cc(C(=O)OCC2=CCC3C(C(=O)O)=COC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C23)ccc1O +549401,COc1c(O)ccc(C(=O)OCC2=CCC3C(C(=O)O)=COC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C23)c1,523.14571,[M-H]-,60.0,test,COc1cc(C(=O)OCC2=CCC3C(C(=O)O)=COC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C23)ccc1O +549402,COc1c(O)ccc(C(=O)OCC2=CCC3C(C(=O)O)=COC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C23)c1,523.14571,[M-H]-,30.0,test,COc1cc(C(=O)OCC2=CCC3C(C(=O)O)=COC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C23)ccc1O +549403,COc1c(O)ccc(C(=O)OCC2=CCC3C(C(=O)O)=COC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C23)c1,523.14571,[M-H]-,20.0,test,COc1cc(C(=O)OCC2=CCC3C(C(=O)O)=COC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C23)ccc1O +549404,COc1c(O)ccc(C(=O)OCC2=CCC3C(C(=O)O)=COC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C23)c1,523.14571,[M-H]-,60.0,test,COc1cc(C(=O)OCC2=CCC3C(C(=O)O)=COC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C23)ccc1O +549405,COc1c(O)ccc(C(=O)OCC2=CCC3C(C(=O)O)=COC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C23)c1,523.14571,[M-H]-,30.0,test,COc1cc(C(=O)OCC2=CCC3C(C(=O)O)=COC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C23)ccc1O +549406,COc1c(O)ccc(C(=O)OCC2=CCC3C(C(=O)O)=COC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C23)c1,523.14571,[M-H]-,20.0,test,COc1cc(C(=O)OCC2=CCC3C(C(=O)O)=COC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C23)ccc1O +549407,O=C(/C=C/c1cc(O)c(O)cc1)O[C@H]1[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@@]2(CO)O[C@@H]12,542.18681,[M+NH4]+,20.0,test,O=C(/C=C/c1ccc(O)c(O)c1)O[C@H]1[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@@]2(CO)O[C@@H]12 +549408,O=C(/C=C/c1cc(O)c(O)cc1)O[C@H]1[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@@]2(CO)O[C@@H]12,542.18681,[M+NH4]+,20.0,test,O=C(/C=C/c1ccc(O)c(O)c1)O[C@H]1[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@@]2(CO)O[C@@H]12 +549409,O=C(/C=C/c1cc(O)c(O)cc1)O[C@H]1[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@@]2(CO)O[C@@H]12,542.18681,[M+NH4]+,60.0,test,O=C(/C=C/c1ccc(O)c(O)c1)O[C@H]1[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@@]2(CO)O[C@@H]12 +549410,O=C(/C=C/c1cc(O)c(O)cc1)O[C@H]1[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@@]2(CO)O[C@@H]12,542.18681,[M+NH4]+,15.0,test,O=C(/C=C/c1ccc(O)c(O)c1)O[C@H]1[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@@]2(CO)O[C@@H]12 +549411,O=C(/C=C/c1cc(O)c(O)cc1)O[C@H]1[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@@]2(CO)O[C@@H]12,542.18681,[M+NH4]+,20.0,test,O=C(/C=C/c1ccc(O)c(O)c1)O[C@H]1[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@@]2(CO)O[C@@H]12 +549412,O=C(OC[C@@]1(O)CO[C@@H](O[C@H]2[C@H](Oc3ccc(O)cc3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H]1O)c1ccc(O)cc1,542.18681,[M+NH4]+,20.0,test,O=C(OC[C@@]1(O)CO[C@@H](O[C@H]2[C@H](Oc3ccc(O)cc3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H]1O)c1ccc(O)cc1 +549413,O=C(OC[C@@]1(O)CO[C@@H](O[C@H]2[C@H](Oc3ccc(O)cc3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H]1O)c1ccc(O)cc1,542.18681,[M+NH4]+,20.0,test,O=C(OC[C@@]1(O)CO[C@@H](O[C@H]2[C@H](Oc3ccc(O)cc3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H]1O)c1ccc(O)cc1 +549414,O=C(OC[C@@]1(O)CO[C@@H](O[C@H]2[C@H](Oc3ccc(O)cc3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H]1O)c1ccc(O)cc1,542.18681,[M+NH4]+,60.0,test,O=C(OC[C@@]1(O)CO[C@@H](O[C@H]2[C@H](Oc3ccc(O)cc3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H]1O)c1ccc(O)cc1 +549415,O=C(OC[C@@]1(O)CO[C@@H](O[C@H]2[C@H](Oc3ccc(O)cc3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H]1O)c1ccc(O)cc1,542.18681,[M+NH4]+,15.0,test,O=C(OC[C@@]1(O)CO[C@@H](O[C@H]2[C@H](Oc3ccc(O)cc3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H]1O)c1ccc(O)cc1 +549416,O=C(OC[C@@]1(O)CO[C@@H](O[C@H]2[C@H](Oc3ccc(O)cc3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H]1O)c1ccc(O)cc1,542.18681,[M+NH4]+,20.0,test,O=C(OC[C@@]1(O)CO[C@@H](O[C@H]2[C@H](Oc3ccc(O)cc3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H]1O)c1ccc(O)cc1 +549417,COc1c(O)ccc(C(=O)OCC2=CCC3C(C(=O)O)=COC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C23)c1,542.18681,[M+NH4]+,20.0,test,COc1cc(C(=O)OCC2=CCC3C(C(=O)O)=COC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C23)ccc1O +549418,COc1c(O)ccc(C(=O)OCC2=CCC3C(C(=O)O)=COC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C23)c1,542.18681,[M+NH4]+,20.0,test,COc1cc(C(=O)OCC2=CCC3C(C(=O)O)=COC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C23)ccc1O +549419,COc1c(O)ccc(C(=O)OCC2=CCC3C(C(=O)O)=COC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C23)c1,542.18681,[M+NH4]+,60.0,test,COc1cc(C(=O)OCC2=CCC3C(C(=O)O)=COC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C23)ccc1O +549420,COc1c(O)ccc(C(=O)OCC2=CCC3C(C(=O)O)=COC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C23)c1,542.18681,[M+NH4]+,15.0,test,COc1cc(C(=O)OCC2=CCC3C(C(=O)O)=COC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C23)ccc1O +549421,COc1c(O)ccc(C(=O)OCC2=CCC3C(C(=O)O)=COC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C23)c1,542.18681,[M+NH4]+,20.0,test,COc1cc(C(=O)OCC2=CCC3C(C(=O)O)=COC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C23)ccc1O +549422,COc1c(CCC(C)(C)O)c2c(cc1O)oc1c(c(O)c(CC=C(C)C)c(O)c1)c2=O,427.17623,[M-H]-,20.0,test,COc1c(O)cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c1CCC(C)(C)O +549423,COc1c(CCC(C)(C)O)c2c(cc1O)oc1c(c(O)c(CC=C(C)C)c(O)c1)c2=O,427.17623,[M-H]-,20.0,test,COc1c(O)cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c1CCC(C)(C)O +549424,COc1c(CCC(C)(C)O)c2c(cc1O)oc1c(c(O)c(CC=C(C)C)c(O)c1)c2=O,427.17623,[M-H]-,60.0,test,COc1c(O)cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c1CCC(C)(C)O +549425,COc1c(CCC(C)(C)O)c2c(cc1O)oc1c(c(O)c(CC=C(C)C)c(O)c1)c2=O,427.17623,[M-H]-,20.0,test,COc1c(O)cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c1CCC(C)(C)O +549426,COc1c(CCC(C)(C)O)c2c(cc1O)oc1c(c(O)c(CC=C(C)C)c(O)c1)c2=O,427.17623,[M-H]-,45.0,test,COc1c(O)cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c1CCC(C)(C)O +549427,COc1c(CCC(C)(C)O)c2c(cc1O)oc1c(c(O)c(CC=C(C)C)c(O)c1)c2=O,427.17623,[M-H]-,60.0,test,COc1c(O)cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c1CCC(C)(C)O +549428,COc1c(CCC(C)(C)O)c2c(cc1O)oc1c(c(O)c(CC=C(C)C)c(O)c1)c2=O,427.17623,[M-H]-,20.0,test,COc1c(O)cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c1CCC(C)(C)O +549429,COc1c(CCC(C)(C)O)c2c(cc1O)oc1c(c(O)c(CC=C(C)C)c(O)c1)c2=O,427.17623,[M-H]-,45.0,test,COc1c(O)cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c1CCC(C)(C)O +549430,COc1c(CCC(C)(C)O)c2c(cc1O)oc1c(c(O)c(CC=C(C)C)c(O)c1)c2=O,411.18022,[M+H-H2O]+,20.0,test,COc1c(O)cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c1CCC(C)(C)O +549431,COc1c(CCC(C)(C)O)c2c(cc1O)oc1c(c(O)c(CC=C(C)C)c(O)c1)c2=O,411.18022,[M+H-H2O]+,20.0,test,COc1c(O)cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c1CCC(C)(C)O +549432,COc1c(CCC(C)(C)O)c2c(cc1O)oc1c(c(O)c(CC=C(C)C)c(O)c1)c2=O,411.18022,[M+H-H2O]+,60.0,test,COc1c(O)cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c1CCC(C)(C)O +549433,COc1c(CCC(C)(C)O)c2c(cc1O)oc1c(c(O)c(CC=C(C)C)c(O)c1)c2=O,411.18022,[M+H-H2O]+,30.0,test,COc1c(O)cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c1CCC(C)(C)O +549434,COc1c(CCC(C)(C)O)c2c(cc1O)oc1c(c(O)c(CC=C(C)C)c(O)c1)c2=O,411.18022,[M+H-H2O]+,20.0,test,COc1c(O)cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c1CCC(C)(C)O +549435,COc1c(CCC(C)(C)O)c2c(cc1O)oc1c(c(O)c(CC=C(C)C)c(O)c1)c2=O,411.18022,[M+H-H2O]+,60.0,test,COc1c(O)cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c1CCC(C)(C)O +549436,COc1c(CCC(C)(C)O)c2c(cc1O)oc1c(c(O)c(CC=C(C)C)c(O)c1)c2=O,411.18022,[M+H-H2O]+,30.0,test,COc1c(O)cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c1CCC(C)(C)O +549437,COc1c(CCC(C)(C)O)c2c(cc1O)oc1c(c(O)c(CC=C(C)C)c(O)c1)c2=O,411.18022,[M+H-H2O]+,20.0,test,COc1c(O)cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c1CCC(C)(C)O +549438,COc1c(CCC(C)(C)O)c2c(cc1O)oc1c(c(O)c(CC=C(C)C)c(O)c1)c2=O,429.19078,[M+H]+,20.0,test,COc1c(O)cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c1CCC(C)(C)O +549439,COc1c(CCC(C)(C)O)c2c(cc1O)oc1c(c(O)c(CC=C(C)C)c(O)c1)c2=O,429.19078,[M+H]+,20.0,test,COc1c(O)cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c1CCC(C)(C)O +549440,COc1c(CCC(C)(C)O)c2c(cc1O)oc1c(c(O)c(CC=C(C)C)c(O)c1)c2=O,429.19078,[M+H]+,60.0,test,COc1c(O)cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c1CCC(C)(C)O +549441,COc1c(CCC(C)(C)O)c2c(cc1O)oc1c(c(O)c(CC=C(C)C)c(O)c1)c2=O,429.19078,[M+H]+,15.0,test,COc1c(O)cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c1CCC(C)(C)O +549442,COc1c(CCC(C)(C)O)c2c(cc1O)oc1c(c(O)c(CC=C(C)C)c(O)c1)c2=O,429.19078,[M+H]+,20.0,test,COc1c(O)cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c1CCC(C)(C)O +549443,C/C=C(/C)C(=O)OC1c2c3oc(=O)ccc3ccc2OC1C(C)(C)OC(=O)CC(C)C,446.21733,[M+NH4]+,20.0,test,C/C=C(/C)C(=O)OC1c2c(ccc3ccc(=O)oc23)OC1C(C)(C)OC(=O)CC(C)C +549444,C/C=C(/C)C(=O)OC1c2c3oc(=O)ccc3ccc2OC1C(C)(C)OC(=O)CC(C)C,446.21733,[M+NH4]+,20.0,test,C/C=C(/C)C(=O)OC1c2c(ccc3ccc(=O)oc23)OC1C(C)(C)OC(=O)CC(C)C +549445,C/C=C(/C)C(=O)OC1c2c3oc(=O)ccc3ccc2OC1C(C)(C)OC(=O)CC(C)C,446.21733,[M+NH4]+,60.0,test,C/C=C(/C)C(=O)OC1c2c(ccc3ccc(=O)oc23)OC1C(C)(C)OC(=O)CC(C)C +549446,C/C=C(/C)C(=O)OC1c2c3oc(=O)ccc3ccc2OC1C(C)(C)OC(=O)CC(C)C,446.21733,[M+NH4]+,15.0,test,C/C=C(/C)C(=O)OC1c2c(ccc3ccc(=O)oc23)OC1C(C)(C)OC(=O)CC(C)C +549447,C/C=C(/C)C(=O)OC1c2c3oc(=O)ccc3ccc2OC1C(C)(C)OC(=O)CC(C)C,446.21733,[M+NH4]+,20.0,test,C/C=C(/C)C(=O)OC1c2c(ccc3ccc(=O)oc23)OC1C(C)(C)OC(=O)CC(C)C +549448,C/C=C(/C)C(=O)OC1c2c3oc(=O)ccc3ccc2OC1C(C)(C)OC(=O)CC(C)C,446.21733,[M+NH4]+,60.0,test,C/C=C(/C)C(=O)OC1c2c(ccc3ccc(=O)oc23)OC1C(C)(C)OC(=O)CC(C)C +549449,C/C=C(/C)C(=O)OC1c2c3oc(=O)ccc3ccc2OC1C(C)(C)OC(=O)CC(C)C,446.21733,[M+NH4]+,15.0,test,C/C=C(/C)C(=O)OC1c2c(ccc3ccc(=O)oc23)OC1C(C)(C)OC(=O)CC(C)C +549450,C/C=C(/C)C(=O)OC1c2c3oc(=O)ccc3ccc2OC1C(C)(C)OC(=O)CC(C)C,446.21733,[M+NH4]+,20.0,test,C/C=C(/C)C(=O)OC1c2c(ccc3ccc(=O)oc23)OC1C(C)(C)OC(=O)CC(C)C +549451,C/C=C(/C)C(=O)OC1c2c3oc(=O)ccc3ccc2OC1C(C)(C)OC(=O)CC(C)C,451.17272,[M+Na]+,20.0,test,C/C=C(/C)C(=O)OC1c2c(ccc3ccc(=O)oc23)OC1C(C)(C)OC(=O)CC(C)C +549452,C/C=C(/C)C(=O)OC1c2c3oc(=O)ccc3ccc2OC1C(C)(C)OC(=O)CC(C)C,451.17272,[M+Na]+,20.0,test,C/C=C(/C)C(=O)OC1c2c(ccc3ccc(=O)oc23)OC1C(C)(C)OC(=O)CC(C)C +549453,C/C=C(/C)C(=O)OC1c2c3oc(=O)ccc3ccc2OC1C(C)(C)OC(=O)CC(C)C,451.17272,[M+Na]+,60.0,test,C/C=C(/C)C(=O)OC1c2c(ccc3ccc(=O)oc23)OC1C(C)(C)OC(=O)CC(C)C +549454,C/C=C(/C)C(=O)OC1c2c3oc(=O)ccc3ccc2OC1C(C)(C)OC(=O)CC(C)C,451.17272,[M+Na]+,30.0,test,C/C=C(/C)C(=O)OC1c2c(ccc3ccc(=O)oc23)OC1C(C)(C)OC(=O)CC(C)C +549455,C/C=C(/C)C(=O)OC1c2c3oc(=O)ccc3ccc2OC1C(C)(C)OC(=O)CC(C)C,451.17272,[M+Na]+,20.0,test,C/C=C(/C)C(=O)OC1c2c(ccc3ccc(=O)oc23)OC1C(C)(C)OC(=O)CC(C)C +549456,CC(C)=CC(=O)OC1c2c3oc(=O)ccc3ccc2OC(C)(C)C1OC(=O)CC(C)C,446.21733,[M+NH4]+,20.0,test,CC(C)=CC(=O)OC1c2c(ccc3ccc(=O)oc23)OC(C)(C)C1OC(=O)CC(C)C +549457,CC(C)=CC(=O)OC1c2c3oc(=O)ccc3ccc2OC(C)(C)C1OC(=O)CC(C)C,446.21733,[M+NH4]+,20.0,test,CC(C)=CC(=O)OC1c2c(ccc3ccc(=O)oc23)OC(C)(C)C1OC(=O)CC(C)C +549458,CC(C)=CC(=O)OC1c2c3oc(=O)ccc3ccc2OC(C)(C)C1OC(=O)CC(C)C,446.21733,[M+NH4]+,30.0,test,CC(C)=CC(=O)OC1c2c(ccc3ccc(=O)oc23)OC(C)(C)C1OC(=O)CC(C)C +549459,CC(C)=CC(=O)OC1c2c3oc(=O)ccc3ccc2OC(C)(C)C1OC(=O)CC(C)C,446.21733,[M+NH4]+,60.0,test,CC(C)=CC(=O)OC1c2c(ccc3ccc(=O)oc23)OC(C)(C)C1OC(=O)CC(C)C +549460,CC(C)=CC(=O)OC1c2c3oc(=O)ccc3ccc2OC(C)(C)C1OC(=O)CC(C)C,446.21733,[M+NH4]+,15.0,test,CC(C)=CC(=O)OC1c2c(ccc3ccc(=O)oc23)OC(C)(C)C1OC(=O)CC(C)C +549461,CC(C)=CC(=O)OC1c2c3oc(=O)ccc3ccc2OC(C)(C)C1OC(=O)CC(C)C,446.21733,[M+NH4]+,20.0,test,CC(C)=CC(=O)OC1c2c(ccc3ccc(=O)oc23)OC(C)(C)C1OC(=O)CC(C)C +549462,CC(C)=CC(=O)OC1c2c3oc(=O)ccc3ccc2OC(C)(C)C1OC(=O)CC(C)C,446.21733,[M+NH4]+,60.0,test,CC(C)=CC(=O)OC1c2c(ccc3ccc(=O)oc23)OC(C)(C)C1OC(=O)CC(C)C +549463,CC(C)=CC(=O)OC1c2c3oc(=O)ccc3ccc2OC(C)(C)C1OC(=O)CC(C)C,446.21733,[M+NH4]+,20.0,test,CC(C)=CC(=O)OC1c2c(ccc3ccc(=O)oc23)OC(C)(C)C1OC(=O)CC(C)C +549464,CC(C)=CC(=O)OC1c2c3oc(=O)ccc3ccc2OC(C)(C)C1OC(=O)CC(C)C,451.17272,[M+Na]+,20.0,test,CC(C)=CC(=O)OC1c2c(ccc3ccc(=O)oc23)OC(C)(C)C1OC(=O)CC(C)C +549465,CC(C)=CC(=O)OC1c2c3oc(=O)ccc3ccc2OC(C)(C)C1OC(=O)CC(C)C,451.17272,[M+Na]+,20.0,test,CC(C)=CC(=O)OC1c2c(ccc3ccc(=O)oc23)OC(C)(C)C1OC(=O)CC(C)C +549466,CC(C)=CC(=O)OC1c2c3oc(=O)ccc3ccc2OC(C)(C)C1OC(=O)CC(C)C,451.17272,[M+Na]+,60.0,test,CC(C)=CC(=O)OC1c2c(ccc3ccc(=O)oc23)OC(C)(C)C1OC(=O)CC(C)C +549467,CC(C)=CC(=O)OC1c2c3oc(=O)ccc3ccc2OC(C)(C)C1OC(=O)CC(C)C,451.17272,[M+Na]+,30.0,test,CC(C)=CC(=O)OC1c2c(ccc3ccc(=O)oc23)OC(C)(C)C1OC(=O)CC(C)C +549468,CC(C)=CC(=O)OC1c2c3oc(=O)ccc3ccc2OC(C)(C)C1OC(=O)CC(C)C,451.17272,[M+Na]+,20.0,test,CC(C)=CC(=O)OC1c2c(ccc3ccc(=O)oc23)OC(C)(C)C1OC(=O)CC(C)C +549469,COc1c(O)cc2oc3cc(O)c(CCC(C)(C)O)c(O)c3c(=O)c2c1CC=C(C)C,427.17623,[M-H]-,20.0,test,COc1c(O)cc2oc3cc(O)c(CCC(C)(C)O)c(O)c3c(=O)c2c1CC=C(C)C +549470,COc1c(O)cc2oc3cc(O)c(CCC(C)(C)O)c(O)c3c(=O)c2c1CC=C(C)C,427.17623,[M-H]-,20.0,test,COc1c(O)cc2oc3cc(O)c(CCC(C)(C)O)c(O)c3c(=O)c2c1CC=C(C)C +549471,COc1c(O)cc2oc3cc(O)c(CCC(C)(C)O)c(O)c3c(=O)c2c1CC=C(C)C,427.17623,[M-H]-,45.0,test,COc1c(O)cc2oc3cc(O)c(CCC(C)(C)O)c(O)c3c(=O)c2c1CC=C(C)C +549472,COc1c(O)cc2oc3cc(O)c(CCC(C)(C)O)c(O)c3c(=O)c2c1CC=C(C)C,427.17623,[M-H]-,60.0,test,COc1c(O)cc2oc3cc(O)c(CCC(C)(C)O)c(O)c3c(=O)c2c1CC=C(C)C +549473,COc1c(O)cc2oc3cc(O)c(CCC(C)(C)O)c(O)c3c(=O)c2c1CC=C(C)C,427.17623,[M-H]-,20.0,test,COc1c(O)cc2oc3cc(O)c(CCC(C)(C)O)c(O)c3c(=O)c2c1CC=C(C)C +549474,COc1c(O)cc2oc3cc(O)c(CCC(C)(C)O)c(O)c3c(=O)c2c1CC=C(C)C,427.17623,[M-H]-,60.0,test,COc1c(O)cc2oc3cc(O)c(CCC(C)(C)O)c(O)c3c(=O)c2c1CC=C(C)C +549475,COc1c(O)cc2oc3cc(O)c(CCC(C)(C)O)c(O)c3c(=O)c2c1CC=C(C)C,427.17623,[M-H]-,45.0,test,COc1c(O)cc2oc3cc(O)c(CCC(C)(C)O)c(O)c3c(=O)c2c1CC=C(C)C +549476,COc1c(O)cc2oc3cc(O)c(CCC(C)(C)O)c(O)c3c(=O)c2c1CC=C(C)C,427.17623,[M-H]-,20.0,test,COc1c(O)cc2oc3cc(O)c(CCC(C)(C)O)c(O)c3c(=O)c2c1CC=C(C)C +549477,C/C=C(/C)C(=O)O[C@H]1[C@@H](OC(=O)CC(C)C)c2c(ccc3ccc(=O)oc23)OC1(C)C,446.21733,[M+NH4]+,20.0,test,C/C=C(/C)C(=O)O[C@H]1[C@@H](OC(=O)CC(C)C)c2c(ccc3ccc(=O)oc23)OC1(C)C +549478,C/C=C(/C)C(=O)O[C@H]1[C@@H](OC(=O)CC(C)C)c2c(ccc3ccc(=O)oc23)OC1(C)C,446.21733,[M+NH4]+,20.0,test,C/C=C(/C)C(=O)O[C@H]1[C@@H](OC(=O)CC(C)C)c2c(ccc3ccc(=O)oc23)OC1(C)C +549479,C/C=C(/C)C(=O)O[C@H]1[C@@H](OC(=O)CC(C)C)c2c(ccc3ccc(=O)oc23)OC1(C)C,446.21733,[M+NH4]+,60.0,test,C/C=C(/C)C(=O)O[C@H]1[C@@H](OC(=O)CC(C)C)c2c(ccc3ccc(=O)oc23)OC1(C)C +549480,C/C=C(/C)C(=O)O[C@H]1[C@@H](OC(=O)CC(C)C)c2c(ccc3ccc(=O)oc23)OC1(C)C,446.21733,[M+NH4]+,15.0,test,C/C=C(/C)C(=O)O[C@H]1[C@@H](OC(=O)CC(C)C)c2c(ccc3ccc(=O)oc23)OC1(C)C +549481,C/C=C(/C)C(=O)O[C@H]1[C@@H](OC(=O)CC(C)C)c2c(ccc3ccc(=O)oc23)OC1(C)C,446.21733,[M+NH4]+,20.0,test,C/C=C(/C)C(=O)O[C@H]1[C@@H](OC(=O)CC(C)C)c2c(ccc3ccc(=O)oc23)OC1(C)C +549482,C/C=C(/C)C(=O)O[C@H]1[C@@H](OC(=O)CC(C)C)c2c(ccc3ccc(=O)oc23)OC1(C)C,451.17272,[M+Na]+,20.0,test,C/C=C(/C)C(=O)O[C@H]1[C@@H](OC(=O)CC(C)C)c2c(ccc3ccc(=O)oc23)OC1(C)C +549483,C/C=C(/C)C(=O)O[C@H]1[C@@H](OC(=O)CC(C)C)c2c(ccc3ccc(=O)oc23)OC1(C)C,451.17272,[M+Na]+,20.0,test,C/C=C(/C)C(=O)O[C@H]1[C@@H](OC(=O)CC(C)C)c2c(ccc3ccc(=O)oc23)OC1(C)C +549484,C/C=C(/C)C(=O)O[C@H]1[C@@H](OC(=O)CC(C)C)c2c(ccc3ccc(=O)oc23)OC1(C)C,451.17272,[M+Na]+,45.0,test,C/C=C(/C)C(=O)O[C@H]1[C@@H](OC(=O)CC(C)C)c2c(ccc3ccc(=O)oc23)OC1(C)C +549485,C/C=C(/C)C(=O)O[C@H]1[C@@H](OC(=O)CC(C)C)c2c(ccc3ccc(=O)oc23)OC1(C)C,451.17272,[M+Na]+,60.0,test,C/C=C(/C)C(=O)O[C@H]1[C@@H](OC(=O)CC(C)C)c2c(ccc3ccc(=O)oc23)OC1(C)C +549486,C/C=C(/C)C(=O)O[C@H]1[C@@H](OC(=O)CC(C)C)c2c(ccc3ccc(=O)oc23)OC1(C)C,451.17272,[M+Na]+,20.0,test,C/C=C(/C)C(=O)O[C@H]1[C@@H](OC(=O)CC(C)C)c2c(ccc3ccc(=O)oc23)OC1(C)C +549487,COc1c(O)cc2oc3cc(O)c(CCC(C)(C)O)c(O)c3c(=O)c2c1CC=C(C)C,411.18022,[M+H-H2O]+,20.0,test,COc1c(O)cc2oc3cc(O)c(CCC(C)(C)O)c(O)c3c(=O)c2c1CC=C(C)C +549488,COc1c(O)cc2oc3cc(O)c(CCC(C)(C)O)c(O)c3c(=O)c2c1CC=C(C)C,411.18022,[M+H-H2O]+,20.0,test,COc1c(O)cc2oc3cc(O)c(CCC(C)(C)O)c(O)c3c(=O)c2c1CC=C(C)C +549489,COc1c(O)cc2oc3cc(O)c(CCC(C)(C)O)c(O)c3c(=O)c2c1CC=C(C)C,411.18022,[M+H-H2O]+,60.0,test,COc1c(O)cc2oc3cc(O)c(CCC(C)(C)O)c(O)c3c(=O)c2c1CC=C(C)C +549490,COc1c(O)cc2oc3cc(O)c(CCC(C)(C)O)c(O)c3c(=O)c2c1CC=C(C)C,411.18022,[M+H-H2O]+,30.0,test,COc1c(O)cc2oc3cc(O)c(CCC(C)(C)O)c(O)c3c(=O)c2c1CC=C(C)C +549491,COc1c(O)cc2oc3cc(O)c(CCC(C)(C)O)c(O)c3c(=O)c2c1CC=C(C)C,411.18022,[M+H-H2O]+,20.0,test,COc1c(O)cc2oc3cc(O)c(CCC(C)(C)O)c(O)c3c(=O)c2c1CC=C(C)C +549492,COc1c(O)cc2oc3cc(O)c(CCC(C)(C)O)c(O)c3c(=O)c2c1CC=C(C)C,429.19078,[M+H]+,20.0,test,COc1c(O)cc2oc3cc(O)c(CCC(C)(C)O)c(O)c3c(=O)c2c1CC=C(C)C +549493,COc1c(O)cc2oc3cc(O)c(CCC(C)(C)O)c(O)c3c(=O)c2c1CC=C(C)C,429.19078,[M+H]+,20.0,test,COc1c(O)cc2oc3cc(O)c(CCC(C)(C)O)c(O)c3c(=O)c2c1CC=C(C)C +549494,COc1c(O)cc2oc3cc(O)c(CCC(C)(C)O)c(O)c3c(=O)c2c1CC=C(C)C,429.19078,[M+H]+,60.0,test,COc1c(O)cc2oc3cc(O)c(CCC(C)(C)O)c(O)c3c(=O)c2c1CC=C(C)C +549495,COc1c(O)cc2oc3cc(O)c(CCC(C)(C)O)c(O)c3c(=O)c2c1CC=C(C)C,429.19078,[M+H]+,15.0,test,COc1c(O)cc2oc3cc(O)c(CCC(C)(C)O)c(O)c3c(=O)c2c1CC=C(C)C +549496,COc1c(O)cc2oc3cc(O)c(CCC(C)(C)O)c(O)c3c(=O)c2c1CC=C(C)C,429.19078,[M+H]+,20.0,test,COc1c(O)cc2oc3cc(O)c(CCC(C)(C)O)c(O)c3c(=O)c2c1CC=C(C)C +549497,COc1c(O)cc2oc3cc(O)c(CCC(C)(C)O)c(O)c3c(=O)c2c1CC=C(C)C,429.19078,[M+H]+,60.0,test,COc1c(O)cc2oc3cc(O)c(CCC(C)(C)O)c(O)c3c(=O)c2c1CC=C(C)C +549498,COc1c(O)cc2oc3cc(O)c(CCC(C)(C)O)c(O)c3c(=O)c2c1CC=C(C)C,429.19078,[M+H]+,20.0,test,COc1c(O)cc2oc3cc(O)c(CCC(C)(C)O)c(O)c3c(=O)c2c1CC=C(C)C +549499,COc1c(O)cc2oc3cc(O)c(CCC(C)(C)O)c(O)c3c(=O)c2c1CC=C(C)C,429.19078,[M+H]+,15.0,test,COc1c(O)cc2oc3cc(O)c(CCC(C)(C)O)c(O)c3c(=O)c2c1CC=C(C)C +549500,C[C@H]1c2cccc(CCC(C)(C)O)c2C[C@H](CO)N1C(=O)Cc1c(Cl)cccc1Cl,494.15065,[M+FA]-,20.0,test,C[C@H]1c2cccc(CCC(C)(C)O)c2C[C@H](CO)N1C(=O)Cc1c(Cl)cccc1Cl +549501,C[C@H]1c2cccc(CCC(C)(C)O)c2C[C@H](CO)N1C(=O)Cc1c(Cl)cccc1Cl,494.15065,[M+FA]-,15.0,test,C[C@H]1c2cccc(CCC(C)(C)O)c2C[C@H](CO)N1C(=O)Cc1c(Cl)cccc1Cl +549502,C[C@H]1c2cccc(CCC(C)(C)O)c2C[C@H](CO)N1C(=O)Cc1c(Cl)cccc1Cl,450.15972,[M+H]+,30.0,test,C[C@H]1c2cccc(CCC(C)(C)O)c2C[C@H](CO)N1C(=O)Cc1c(Cl)cccc1Cl +549503,C[C@H]1c2cccc(CCC(C)(C)O)c2C[C@H](CO)N1C(=O)Cc1c(Cl)cccc1Cl,450.15972,[M+H]+,30.0,test,C[C@H]1c2cccc(CCC(C)(C)O)c2C[C@H](CO)N1C(=O)Cc1c(Cl)cccc1Cl +549504,C[C@H]1c2cccc(CCC(C)(C)O)c2C[C@H](CO)N1C(=O)Cc1c(Cl)cccc1Cl,450.15972,[M+H]+,20.0,test,C[C@H]1c2cccc(CCC(C)(C)O)c2C[C@H](CO)N1C(=O)Cc1c(Cl)cccc1Cl +549505,C[C@H]1c2cccc(CCC(C)(C)O)c2C[C@H](CO)N1C(=O)Cc1c(Cl)cccc1Cl,450.15972,[M+H]+,60.0,test,C[C@H]1c2cccc(CCC(C)(C)O)c2C[C@H](CO)N1C(=O)Cc1c(Cl)cccc1Cl +549506,C[C@H]1c2cccc(CCC(C)(C)O)c2C[C@H](CO)N1C(=O)Cc1c(Cl)cccc1Cl,450.15972,[M+H]+,30.0,test,C[C@H]1c2cccc(CCC(C)(C)O)c2C[C@H](CO)N1C(=O)Cc1c(Cl)cccc1Cl +549507,COc1ccc(C(CNC(=O)C2CCCCN2C)c2c[nH]c3ccccc23)cc1,392.23325,[M+H]+,20.0,test,COc1ccc(C(CNC(=O)C2CCCCN2C)c2c[nH]c3ccccc23)cc1 +549508,COc1ccc(C(CNC(=O)C2CCCCN2C)c2c[nH]c3ccccc23)cc1,392.23325,[M+H]+,20.0,test,COc1ccc(C(CNC(=O)C2CCCCN2C)c2c[nH]c3ccccc23)cc1 +549509,COc1ccc(C(CNC(=O)C2CCCCN2C)c2c[nH]c3ccccc23)cc1,392.23325,[M+H]+,60.0,test,COc1ccc(C(CNC(=O)C2CCCCN2C)c2c[nH]c3ccccc23)cc1 +549510,COc1ccc(C(CNC(=O)C2CCCCN2C)c2c[nH]c3ccccc23)cc1,392.23325,[M+H]+,30.0,test,COc1ccc(C(CNC(=O)C2CCCCN2C)c2c[nH]c3ccccc23)cc1 +549511,COc1ccc(C(CNC(=O)C2CCCCN2C)c2c[nH]c3ccccc23)cc1,392.23325,[M+H]+,20.0,test,COc1ccc(C(CNC(=O)C2CCCCN2C)c2c[nH]c3ccccc23)cc1 +549512,COc1ccc(C(CNC(=O)C2CCCCN2C)c2c[nH]c3ccccc23)cc1,392.23325,[M+H]+,60.0,test,COc1ccc(C(CNC(=O)C2CCCCN2C)c2c[nH]c3ccccc23)cc1 +549513,COc1ccc(C(CNC(=O)C2CCCCN2C)c2c[nH]c3ccccc23)cc1,392.23325,[M+H]+,30.0,test,COc1ccc(C(CNC(=O)C2CCCCN2C)c2c[nH]c3ccccc23)cc1 +549514,COc1ccc(C(CNC(=O)C2CCCCN2C)c2c[nH]c3ccccc23)cc1,392.23325,[M+H]+,20.0,test,COc1ccc(C(CNC(=O)C2CCCCN2C)c2c[nH]c3ccccc23)cc1 +549515,O=C(/C=C/c1cnccc1)NCCCCC1CCN(C(=O)c2ccccc2)CC1,436.22418,[M+FA]-,20.0,test,O=C(/C=C/c1cccnc1)NCCCCC1CCN(C(=O)c2ccccc2)CC1 +549516,O=C(/C=C/c1cnccc1)NCCCCC1CCN(C(=O)c2ccccc2)CC1,436.22418,[M+FA]-,20.0,test,O=C(/C=C/c1cccnc1)NCCCCC1CCN(C(=O)c2ccccc2)CC1 +549517,O=C(/C=C/c1cnccc1)NCCCCC1CCN(C(=O)c2ccccc2)CC1,436.22418,[M+FA]-,60.0,test,O=C(/C=C/c1cccnc1)NCCCCC1CCN(C(=O)c2ccccc2)CC1 +549518,O=C(/C=C/c1cnccc1)NCCCCC1CCN(C(=O)c2ccccc2)CC1,436.22418,[M+FA]-,15.0,test,O=C(/C=C/c1cccnc1)NCCCCC1CCN(C(=O)c2ccccc2)CC1 +549519,O=C(/C=C/c1cnccc1)NCCCCC1CCN(C(=O)c2ccccc2)CC1,436.22418,[M+FA]-,20.0,test,O=C(/C=C/c1cccnc1)NCCCCC1CCN(C(=O)c2ccccc2)CC1 +549520,O=C(/C=C/c1cnccc1)NCCCCC1CCN(C(=O)c2ccccc2)CC1,392.23325,[M+H]+,20.0,test,O=C(/C=C/c1cccnc1)NCCCCC1CCN(C(=O)c2ccccc2)CC1 +549521,O=C(/C=C/c1cnccc1)NCCCCC1CCN(C(=O)c2ccccc2)CC1,392.23325,[M+H]+,20.0,test,O=C(/C=C/c1cccnc1)NCCCCC1CCN(C(=O)c2ccccc2)CC1 +549522,O=C(/C=C/c1cnccc1)NCCCCC1CCN(C(=O)c2ccccc2)CC1,392.23325,[M+H]+,60.0,test,O=C(/C=C/c1cccnc1)NCCCCC1CCN(C(=O)c2ccccc2)CC1 +549523,O=C(/C=C/c1cnccc1)NCCCCC1CCN(C(=O)c2ccccc2)CC1,392.23325,[M+H]+,30.0,test,O=C(/C=C/c1cccnc1)NCCCCC1CCN(C(=O)c2ccccc2)CC1 +549524,O=C(/C=C/c1cnccc1)NCCCCC1CCN(C(=O)c2ccccc2)CC1,392.23325,[M+H]+,20.0,test,O=C(/C=C/c1cccnc1)NCCCCC1CCN(C(=O)c2ccccc2)CC1 +549525,O=C(/C=C/c1cnccc1)NCCCCC1CCN(C(=O)c2ccccc2)CC1,392.23325,[M+H]+,60.0,test,O=C(/C=C/c1cccnc1)NCCCCC1CCN(C(=O)c2ccccc2)CC1 +549526,O=C(/C=C/c1cnccc1)NCCCCC1CCN(C(=O)c2ccccc2)CC1,392.23325,[M+H]+,30.0,test,O=C(/C=C/c1cccnc1)NCCCCC1CCN(C(=O)c2ccccc2)CC1 +549527,O=C(/C=C/c1cnccc1)NCCCCC1CCN(C(=O)c2ccccc2)CC1,392.23325,[M+H]+,20.0,test,O=C(/C=C/c1cccnc1)NCCCCC1CCN(C(=O)c2ccccc2)CC1 +549528,CN(C)CCCCCCNC(=O)c1cccc(-c2cc(O)c3ncccc3c2)c1,392.23325,[M+H]+,20.0,test,CN(C)CCCCCCNC(=O)c1cccc(-c2cc(O)c3ncccc3c2)c1 +549529,CN(C)CCCCCCNC(=O)c1cccc(-c2cc(O)c3ncccc3c2)c1,392.23325,[M+H]+,20.0,test,CN(C)CCCCCCNC(=O)c1cccc(-c2cc(O)c3ncccc3c2)c1 +549530,CN(C)CCCCCCNC(=O)c1cccc(-c2cc(O)c3ncccc3c2)c1,392.23325,[M+H]+,60.0,test,CN(C)CCCCCCNC(=O)c1cccc(-c2cc(O)c3ncccc3c2)c1 +549531,CN(C)CCCCCCNC(=O)c1cccc(-c2cc(O)c3ncccc3c2)c1,392.23325,[M+H]+,20.0,test,CN(C)CCCCCCNC(=O)c1cccc(-c2cc(O)c3ncccc3c2)c1 +549532,CN(C)CCCCCCNC(=O)c1cccc(-c2cc(O)c3ncccc3c2)c1,392.23325,[M+H]+,45.0,test,CN(C)CCCCCCNC(=O)c1cccc(-c2cc(O)c3ncccc3c2)c1 +549533,Cc1cc(C)cc(NC(=O)CN2CCC(C(=O)N3CCc4ccccc43)CC2)c1,392.23325,[M+H]+,20.0,test,Cc1cc(C)cc(NC(=O)CN2CCC(C(=O)N3CCc4ccccc43)CC2)c1 +549534,Cc1cc(C)cc(NC(=O)CN2CCC(C(=O)N3CCc4ccccc43)CC2)c1,392.23325,[M+H]+,20.0,test,Cc1cc(C)cc(NC(=O)CN2CCC(C(=O)N3CCc4ccccc43)CC2)c1 +549535,Cc1cc(C)cc(NC(=O)CN2CCC(C(=O)N3CCc4ccccc43)CC2)c1,392.23325,[M+H]+,60.0,test,Cc1cc(C)cc(NC(=O)CN2CCC(C(=O)N3CCc4ccccc43)CC2)c1 +549536,Cc1cc(C)cc(NC(=O)CN2CCC(C(=O)N3CCc4ccccc43)CC2)c1,392.23325,[M+H]+,30.0,test,Cc1cc(C)cc(NC(=O)CN2CCC(C(=O)N3CCc4ccccc43)CC2)c1 +549537,Cc1cc(C)cc(NC(=O)CN2CCC(C(=O)N3CCc4ccccc43)CC2)c1,392.23325,[M+H]+,20.0,test,Cc1cc(C)cc(NC(=O)CN2CCC(C(=O)N3CCc4ccccc43)CC2)c1 +549538,Cc1cc(C)cc(NC(=O)CN2CCC(C(=O)N3CCc4ccccc43)CC2)c1,392.23325,[M+H]+,60.0,test,Cc1cc(C)cc(NC(=O)CN2CCC(C(=O)N3CCc4ccccc43)CC2)c1 +549539,Cc1cc(C)cc(NC(=O)CN2CCC(C(=O)N3CCc4ccccc43)CC2)c1,392.23325,[M+H]+,30.0,test,Cc1cc(C)cc(NC(=O)CN2CCC(C(=O)N3CCc4ccccc43)CC2)c1 +549540,Cc1cc(C)cc(NC(=O)CN2CCC(C(=O)N3CCc4ccccc43)CC2)c1,392.23325,[M+H]+,20.0,test,Cc1cc(C)cc(NC(=O)CN2CCC(C(=O)N3CCc4ccccc43)CC2)c1 +549541,Cc1nn(C)c(C)c1CN(C(=O)c1ccc(OCC(C)C)cc1)c1ccccc1,392.23325,[M+H]+,20.0,test,Cc1nn(C)c(C)c1CN(C(=O)c1ccc(OCC(C)C)cc1)c1ccccc1 +549542,Cc1nn(C)c(C)c1CN(C(=O)c1ccc(OCC(C)C)cc1)c1ccccc1,392.23325,[M+H]+,20.0,test,Cc1nn(C)c(C)c1CN(C(=O)c1ccc(OCC(C)C)cc1)c1ccccc1 +549543,Cc1nn(C)c(C)c1CN(C(=O)c1ccc(OCC(C)C)cc1)c1ccccc1,392.23325,[M+H]+,60.0,test,Cc1nn(C)c(C)c1CN(C(=O)c1ccc(OCC(C)C)cc1)c1ccccc1 +549544,Cc1nn(C)c(C)c1CN(C(=O)c1ccc(OCC(C)C)cc1)c1ccccc1,392.23325,[M+H]+,30.0,test,Cc1nn(C)c(C)c1CN(C(=O)c1ccc(OCC(C)C)cc1)c1ccccc1 +549545,Cc1nn(C)c(C)c1CN(C(=O)c1ccc(OCC(C)C)cc1)c1ccccc1,392.23325,[M+H]+,20.0,test,Cc1nn(C)c(C)c1CN(C(=O)c1ccc(OCC(C)C)cc1)c1ccccc1 +549546,Cc1nn(C)c(C)c1CN(C(=O)c1ccc(OCC(C)C)cc1)c1ccccc1,392.23325,[M+H]+,60.0,test,Cc1nn(C)c(C)c1CN(C(=O)c1ccc(OCC(C)C)cc1)c1ccccc1 +549547,Cc1nn(C)c(C)c1CN(C(=O)c1ccc(OCC(C)C)cc1)c1ccccc1,392.23325,[M+H]+,30.0,test,Cc1nn(C)c(C)c1CN(C(=O)c1ccc(OCC(C)C)cc1)c1ccccc1 +549548,Cc1nn(C)c(C)c1CN(C(=O)c1ccc(OCC(C)C)cc1)c1ccccc1,392.23325,[M+H]+,20.0,test,Cc1nn(C)c(C)c1CN(C(=O)c1ccc(OCC(C)C)cc1)c1ccccc1 +549549,CCCC(NC(=O)Cc1ccc(-n2cnnn2)cc1)C(=O)Nc1cc(N2CCCC2)ccc1,446.231,[M-H]-,20.0,test,CCCC(NC(=O)Cc1ccc(-n2cnnn2)cc1)C(=O)Nc1cccc(N2CCCC2)c1 +549550,CCCC(NC(=O)Cc1ccc(-n2cnnn2)cc1)C(=O)Nc1cc(N2CCCC2)ccc1,446.231,[M-H]-,20.0,test,CCCC(NC(=O)Cc1ccc(-n2cnnn2)cc1)C(=O)Nc1cccc(N2CCCC2)c1 +549551,CCCC(NC(=O)Cc1ccc(-n2cnnn2)cc1)C(=O)Nc1cc(N2CCCC2)ccc1,446.231,[M-H]-,60.0,test,CCCC(NC(=O)Cc1ccc(-n2cnnn2)cc1)C(=O)Nc1cccc(N2CCCC2)c1 +549552,CCCC(NC(=O)Cc1ccc(-n2cnnn2)cc1)C(=O)Nc1cc(N2CCCC2)ccc1,446.231,[M-H]-,30.0,test,CCCC(NC(=O)Cc1ccc(-n2cnnn2)cc1)C(=O)Nc1cccc(N2CCCC2)c1 +549553,CCCC(NC(=O)Cc1ccc(-n2cnnn2)cc1)C(=O)Nc1cc(N2CCCC2)ccc1,446.231,[M-H]-,20.0,test,CCCC(NC(=O)Cc1ccc(-n2cnnn2)cc1)C(=O)Nc1cccc(N2CCCC2)c1 +549554,CCCC(NC(=O)Cc1ccc(-n2cnnn2)cc1)C(=O)Nc1cc(N2CCCC2)ccc1,482.20767,[M+Cl]-,20.0,test,CCCC(NC(=O)Cc1ccc(-n2cnnn2)cc1)C(=O)Nc1cccc(N2CCCC2)c1 +549555,CCCC(NC(=O)Cc1ccc(-n2cnnn2)cc1)C(=O)Nc1cc(N2CCCC2)ccc1,482.20767,[M+Cl]-,20.0,test,CCCC(NC(=O)Cc1ccc(-n2cnnn2)cc1)C(=O)Nc1cccc(N2CCCC2)c1 +549556,CCCC(NC(=O)Cc1ccc(-n2cnnn2)cc1)C(=O)Nc1cc(N2CCCC2)ccc1,482.20767,[M+Cl]-,60.0,test,CCCC(NC(=O)Cc1ccc(-n2cnnn2)cc1)C(=O)Nc1cccc(N2CCCC2)c1 +549557,CCCC(NC(=O)Cc1ccc(-n2cnnn2)cc1)C(=O)Nc1cc(N2CCCC2)ccc1,482.20767,[M+Cl]-,30.0,test,CCCC(NC(=O)Cc1ccc(-n2cnnn2)cc1)C(=O)Nc1cccc(N2CCCC2)c1 +549558,CCCC(NC(=O)Cc1ccc(-n2cnnn2)cc1)C(=O)Nc1cc(N2CCCC2)ccc1,482.20767,[M+Cl]-,20.0,test,CCCC(NC(=O)Cc1ccc(-n2cnnn2)cc1)C(=O)Nc1cccc(N2CCCC2)c1 +549559,CCCC(NC(=O)Cc1ccc(-n2cnnn2)cc1)C(=O)Nc1cc(N2CCCC2)ccc1,492.23648,[M+FA]-,20.0,test,CCCC(NC(=O)Cc1ccc(-n2cnnn2)cc1)C(=O)Nc1cccc(N2CCCC2)c1 +549560,CCCC(NC(=O)Cc1ccc(-n2cnnn2)cc1)C(=O)Nc1cc(N2CCCC2)ccc1,492.23648,[M+FA]-,20.0,test,CCCC(NC(=O)Cc1ccc(-n2cnnn2)cc1)C(=O)Nc1cccc(N2CCCC2)c1 +549561,CCCC(NC(=O)Cc1ccc(-n2cnnn2)cc1)C(=O)Nc1cc(N2CCCC2)ccc1,492.23648,[M+FA]-,60.0,test,CCCC(NC(=O)Cc1ccc(-n2cnnn2)cc1)C(=O)Nc1cccc(N2CCCC2)c1 +549562,CCCC(NC(=O)Cc1ccc(-n2cnnn2)cc1)C(=O)Nc1cc(N2CCCC2)ccc1,492.23648,[M+FA]-,15.0,test,CCCC(NC(=O)Cc1ccc(-n2cnnn2)cc1)C(=O)Nc1cccc(N2CCCC2)c1 +549563,CCCC(NC(=O)Cc1ccc(-n2cnnn2)cc1)C(=O)Nc1cc(N2CCCC2)ccc1,492.23648,[M+FA]-,20.0,test,CCCC(NC(=O)Cc1ccc(-n2cnnn2)cc1)C(=O)Nc1cccc(N2CCCC2)c1 +549564,CCCC(NC(=O)Cc1ccc(-n2cnnn2)cc1)C(=O)Nc1cc(N2CCCC2)ccc1,492.23648,[M+FA]-,60.0,test,CCCC(NC(=O)Cc1ccc(-n2cnnn2)cc1)C(=O)Nc1cccc(N2CCCC2)c1 +549565,CCCC(NC(=O)Cc1ccc(-n2cnnn2)cc1)C(=O)Nc1cc(N2CCCC2)ccc1,492.23648,[M+FA]-,15.0,test,CCCC(NC(=O)Cc1ccc(-n2cnnn2)cc1)C(=O)Nc1cccc(N2CCCC2)c1 +549566,CCCC(NC(=O)Cc1ccc(-n2cnnn2)cc1)C(=O)Nc1cc(N2CCCC2)ccc1,492.23648,[M+FA]-,20.0,test,CCCC(NC(=O)Cc1ccc(-n2cnnn2)cc1)C(=O)Nc1cccc(N2CCCC2)c1 +549567,CCCC(NC(=O)Cc1ccc(-n2cnnn2)cc1)C(=O)Nc1cc(N2CCCC2)ccc1,447.23772,[M]+,20.0,test,CCCC(NC(=O)Cc1ccc(-n2cnnn2)cc1)C(=O)Nc1cccc(N2CCCC2)c1 +549568,CCCC(NC(=O)Cc1ccc(-n2cnnn2)cc1)C(=O)Nc1cc(N2CCCC2)ccc1,447.23772,[M]+,20.0,test,CCCC(NC(=O)Cc1ccc(-n2cnnn2)cc1)C(=O)Nc1cccc(N2CCCC2)c1 +549569,CCCC(NC(=O)Cc1ccc(-n2cnnn2)cc1)C(=O)Nc1cc(N2CCCC2)ccc1,447.23772,[M]+,60.0,test,CCCC(NC(=O)Cc1ccc(-n2cnnn2)cc1)C(=O)Nc1cccc(N2CCCC2)c1 +549570,CCCC(NC(=O)Cc1ccc(-n2cnnn2)cc1)C(=O)Nc1cc(N2CCCC2)ccc1,447.23772,[M]+,30.0,test,CCCC(NC(=O)Cc1ccc(-n2cnnn2)cc1)C(=O)Nc1cccc(N2CCCC2)c1 +549571,CCCC(NC(=O)Cc1ccc(-n2cnnn2)cc1)C(=O)Nc1cc(N2CCCC2)ccc1,447.23772,[M]+,20.0,test,CCCC(NC(=O)Cc1ccc(-n2cnnn2)cc1)C(=O)Nc1cccc(N2CCCC2)c1 +549572,CCCC(NC(=O)Cc1ccc(-n2cnnn2)cc1)C(=O)Nc1cc(N2CCCC2)ccc1,448.24555,[M+H]+,20.0,test,CCCC(NC(=O)Cc1ccc(-n2cnnn2)cc1)C(=O)Nc1cccc(N2CCCC2)c1 +549573,CCCC(NC(=O)Cc1ccc(-n2cnnn2)cc1)C(=O)Nc1cc(N2CCCC2)ccc1,448.24555,[M+H]+,20.0,test,CCCC(NC(=O)Cc1ccc(-n2cnnn2)cc1)C(=O)Nc1cccc(N2CCCC2)c1 +549574,CCCC(NC(=O)Cc1ccc(-n2cnnn2)cc1)C(=O)Nc1cc(N2CCCC2)ccc1,448.24555,[M+H]+,60.0,test,CCCC(NC(=O)Cc1ccc(-n2cnnn2)cc1)C(=O)Nc1cccc(N2CCCC2)c1 +549575,CCCC(NC(=O)Cc1ccc(-n2cnnn2)cc1)C(=O)Nc1cc(N2CCCC2)ccc1,448.24555,[M+H]+,30.0,test,CCCC(NC(=O)Cc1ccc(-n2cnnn2)cc1)C(=O)Nc1cccc(N2CCCC2)c1 +549576,CCCC(NC(=O)Cc1ccc(-n2cnnn2)cc1)C(=O)Nc1cc(N2CCCC2)ccc1,448.24555,[M+H]+,20.0,test,CCCC(NC(=O)Cc1ccc(-n2cnnn2)cc1)C(=O)Nc1cccc(N2CCCC2)c1 +549577,CCCC(NC(=O)Cc1ccc(-n2cnnn2)cc1)C(=O)Nc1cc(N2CCCC2)ccc1,448.24555,[M+H]+,60.0,test,CCCC(NC(=O)Cc1ccc(-n2cnnn2)cc1)C(=O)Nc1cccc(N2CCCC2)c1 +549578,CCCC(NC(=O)Cc1ccc(-n2cnnn2)cc1)C(=O)Nc1cc(N2CCCC2)ccc1,448.24555,[M+H]+,30.0,test,CCCC(NC(=O)Cc1ccc(-n2cnnn2)cc1)C(=O)Nc1cccc(N2CCCC2)c1 +549579,CCCC(NC(=O)Cc1ccc(-n2cnnn2)cc1)C(=O)Nc1cc(N2CCCC2)ccc1,448.24555,[M+H]+,20.0,test,CCCC(NC(=O)Cc1ccc(-n2cnnn2)cc1)C(=O)Nc1cccc(N2CCCC2)c1 +549580,CC(=O)c1c(C)c2cnc(Nc3ncc(N4CCNCC4)cc3)nc2n(C2CCCC2)c1=O,448.24555,[M+H]+,20.0,test,CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O +549581,CC(=O)c1c(C)c2cnc(Nc3ncc(N4CCNCC4)cc3)nc2n(C2CCCC2)c1=O,448.24555,[M+H]+,20.0,test,CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O +549582,CC(=O)c1c(C)c2cnc(Nc3ncc(N4CCNCC4)cc3)nc2n(C2CCCC2)c1=O,448.24555,[M+H]+,60.0,test,CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O +549583,CC(=O)c1c(C)c2cnc(Nc3ncc(N4CCNCC4)cc3)nc2n(C2CCCC2)c1=O,448.24555,[M+H]+,20.0,test,CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O +549584,CC(=O)c1c(C)c2cnc(Nc3ncc(N4CCNCC4)cc3)nc2n(C2CCCC2)c1=O,448.24555,[M+H]+,45.0,test,CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O +549585,CC(=O)c1c(C)c2cnc(Nc3ncc(N4CCNCC4)cc3)nc2n(C2CCCC2)c1=O,448.24555,[M+H]+,60.0,test,CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O +549586,CC(=O)c1c(C)c2cnc(Nc3ncc(N4CCNCC4)cc3)nc2n(C2CCCC2)c1=O,448.24555,[M+H]+,20.0,test,CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O +549587,CC(=O)c1c(C)c2cnc(Nc3ncc(N4CCNCC4)cc3)nc2n(C2CCCC2)c1=O,448.24555,[M+H]+,45.0,test,CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O +549588,CC(=O)c1c(C)c2cnc(Nc3ncc(N4CCNCC4)cc3)nc2n(C2CCCC2)c1=O,448.24555,[M+H]+,20.0,test,CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O +549589,CC(=O)c1c(C)c2cnc(Nc3ncc(N4CCNCC4)cc3)nc2n(C2CCCC2)c1=O,448.24555,[M+H]+,20.0,test,CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O +549590,CC(=O)c1c(C)c2cnc(Nc3ncc(N4CCNCC4)cc3)nc2n(C2CCCC2)c1=O,448.24555,[M+H]+,60.0,test,CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O +549591,CC(=O)c1c(C)c2cnc(Nc3ncc(N4CCNCC4)cc3)nc2n(C2CCCC2)c1=O,448.24555,[M+H]+,20.0,test,CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O +549592,CC(=O)c1c(C)c2cnc(Nc3ncc(N4CCNCC4)cc3)nc2n(C2CCCC2)c1=O,448.24555,[M+H]+,45.0,test,CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O +549593,CC(=O)c1c(C)c2cnc(Nc3ncc(N4CCNCC4)cc3)nc2n(C2CCCC2)c1=O,448.24555,[M+H]+,60.0,test,CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O +549594,CC(=O)c1c(C)c2cnc(Nc3ncc(N4CCNCC4)cc3)nc2n(C2CCCC2)c1=O,448.24555,[M+H]+,20.0,test,CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O +549595,CC(=O)c1c(C)c2cnc(Nc3ncc(N4CCNCC4)cc3)nc2n(C2CCCC2)c1=O,448.24555,[M+H]+,45.0,test,CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O +549596,CC(=O)c1c(C)c2cnc(Nc3ncc(N4CCNCC4)cc3)nc2n(C2CCCC2)c1=O,448.24555,[M+H]+,20.0,test,CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O +549597,CC(=O)c1c(C)c2cnc(Nc3ncc(N4CCNCC4)cc3)nc2n(C2CCCC2)c1=O,448.24555,[M+H]+,20.0,test,CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O +549598,CC(=O)c1c(C)c2cnc(Nc3ncc(N4CCNCC4)cc3)nc2n(C2CCCC2)c1=O,448.24555,[M+H]+,60.0,test,CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O +549599,CC(=O)c1c(C)c2cnc(Nc3ncc(N4CCNCC4)cc3)nc2n(C2CCCC2)c1=O,448.24555,[M+H]+,20.0,test,CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O +549600,CC(=O)c1c(C)c2cnc(Nc3ncc(N4CCNCC4)cc3)nc2n(C2CCCC2)c1=O,448.24555,[M+H]+,45.0,test,CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O +549601,CC(=O)c1c(C)c2cnc(Nc3ncc(N4CCNCC4)cc3)nc2n(C2CCCC2)c1=O,448.24555,[M+H]+,60.0,test,CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O +549602,CC(=O)c1c(C)c2cnc(Nc3ncc(N4CCNCC4)cc3)nc2n(C2CCCC2)c1=O,448.24555,[M+H]+,20.0,test,CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O +549603,CC(=O)c1c(C)c2cnc(Nc3ncc(N4CCNCC4)cc3)nc2n(C2CCCC2)c1=O,448.24555,[M+H]+,45.0,test,CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O +549604,O=C(NCCn1ncc2c(N3CCCCCC3)ncnc21)C1CC(=O)N(c2ccccc2)C1,446.231,[M-H]-,20.0,test,O=C(NCCn1ncc2c(N3CCCCCC3)ncnc21)C1CC(=O)N(c2ccccc2)C1 +549605,O=C(NCCn1ncc2c(N3CCCCCC3)ncnc21)C1CC(=O)N(c2ccccc2)C1,446.231,[M-H]-,20.0,test,O=C(NCCn1ncc2c(N3CCCCCC3)ncnc21)C1CC(=O)N(c2ccccc2)C1 +549606,O=C(NCCn1ncc2c(N3CCCCCC3)ncnc21)C1CC(=O)N(c2ccccc2)C1,446.231,[M-H]-,30.0,test,O=C(NCCn1ncc2c(N3CCCCCC3)ncnc21)C1CC(=O)N(c2ccccc2)C1 +549607,O=C(NCCn1ncc2c(N3CCCCCC3)ncnc21)C1CC(=O)N(c2ccccc2)C1,446.231,[M-H]-,20.0,test,O=C(NCCn1ncc2c(N3CCCCCC3)ncnc21)C1CC(=O)N(c2ccccc2)C1 +549608,O=C(NCCn1ncc2c(N3CCCCCC3)ncnc21)C1CC(=O)N(c2ccccc2)C1,492.23648,[M+FA]-,20.0,test,O=C(NCCn1ncc2c(N3CCCCCC3)ncnc21)C1CC(=O)N(c2ccccc2)C1 +549609,O=C(NCCn1ncc2c(N3CCCCCC3)ncnc21)C1CC(=O)N(c2ccccc2)C1,492.23648,[M+FA]-,20.0,test,O=C(NCCn1ncc2c(N3CCCCCC3)ncnc21)C1CC(=O)N(c2ccccc2)C1 +549610,O=C(NCCn1ncc2c(N3CCCCCC3)ncnc21)C1CC(=O)N(c2ccccc2)C1,492.23648,[M+FA]-,60.0,test,O=C(NCCn1ncc2c(N3CCCCCC3)ncnc21)C1CC(=O)N(c2ccccc2)C1 +549611,O=C(NCCn1ncc2c(N3CCCCCC3)ncnc21)C1CC(=O)N(c2ccccc2)C1,492.23648,[M+FA]-,15.0,test,O=C(NCCn1ncc2c(N3CCCCCC3)ncnc21)C1CC(=O)N(c2ccccc2)C1 +549612,O=C(NCCn1ncc2c(N3CCCCCC3)ncnc21)C1CC(=O)N(c2ccccc2)C1,492.23648,[M+FA]-,20.0,test,O=C(NCCn1ncc2c(N3CCCCCC3)ncnc21)C1CC(=O)N(c2ccccc2)C1 +549613,O=C(NCCn1ncc2c(N3CCCCCC3)ncnc21)C1CC(=O)N(c2ccccc2)C1,492.23648,[M+FA]-,60.0,test,O=C(NCCn1ncc2c(N3CCCCCC3)ncnc21)C1CC(=O)N(c2ccccc2)C1 +549614,O=C(NCCn1ncc2c(N3CCCCCC3)ncnc21)C1CC(=O)N(c2ccccc2)C1,492.23648,[M+FA]-,15.0,test,O=C(NCCn1ncc2c(N3CCCCCC3)ncnc21)C1CC(=O)N(c2ccccc2)C1 +549615,O=C(NCCn1ncc2c(N3CCCCCC3)ncnc21)C1CC(=O)N(c2ccccc2)C1,492.23648,[M+FA]-,20.0,test,O=C(NCCn1ncc2c(N3CCCCCC3)ncnc21)C1CC(=O)N(c2ccccc2)C1 +549616,O=C(NCCn1ncc2c(N3CCCCCC3)ncnc21)C1CC(=O)N(c2ccccc2)C1,448.24555,[M+H]+,20.0,test,O=C(NCCn1ncc2c(N3CCCCCC3)ncnc21)C1CC(=O)N(c2ccccc2)C1 +549617,O=C(NCCn1ncc2c(N3CCCCCC3)ncnc21)C1CC(=O)N(c2ccccc2)C1,448.24555,[M+H]+,20.0,test,O=C(NCCn1ncc2c(N3CCCCCC3)ncnc21)C1CC(=O)N(c2ccccc2)C1 +549618,O=C(NCCn1ncc2c(N3CCCCCC3)ncnc21)C1CC(=O)N(c2ccccc2)C1,448.24555,[M+H]+,60.0,test,O=C(NCCn1ncc2c(N3CCCCCC3)ncnc21)C1CC(=O)N(c2ccccc2)C1 +549619,O=C(NCCn1ncc2c(N3CCCCCC3)ncnc21)C1CC(=O)N(c2ccccc2)C1,448.24555,[M+H]+,20.0,test,O=C(NCCn1ncc2c(N3CCCCCC3)ncnc21)C1CC(=O)N(c2ccccc2)C1 +549620,O=C(NCCn1ncc2c(N3CCCCCC3)ncnc21)C1CC(=O)N(c2ccccc2)C1,448.24555,[M+H]+,45.0,test,O=C(NCCn1ncc2c(N3CCCCCC3)ncnc21)C1CC(=O)N(c2ccccc2)C1 +549621,O=C(NCCn1ncc2c(N3CCCCCC3)ncnc21)C1CC(=O)N(c2ccccc2)C1,448.24555,[M+H]+,60.0,test,O=C(NCCn1ncc2c(N3CCCCCC3)ncnc21)C1CC(=O)N(c2ccccc2)C1 +549622,O=C(NCCn1ncc2c(N3CCCCCC3)ncnc21)C1CC(=O)N(c2ccccc2)C1,448.24555,[M+H]+,20.0,test,O=C(NCCn1ncc2c(N3CCCCCC3)ncnc21)C1CC(=O)N(c2ccccc2)C1 +549623,O=C(NCCn1ncc2c(N3CCCCCC3)ncnc21)C1CC(=O)N(c2ccccc2)C1,448.24555,[M+H]+,45.0,test,O=C(NCCn1ncc2c(N3CCCCCC3)ncnc21)C1CC(=O)N(c2ccccc2)C1 +549624,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC(CC(=O)NCc3ccccc3Cl)CC2)c1C,458.18521,[M-H]-,20.0,test,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC(CC(=O)NCc3ccccc3Cl)CC2)c1C +549625,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC(CC(=O)NCc3ccccc3Cl)CC2)c1C,458.18521,[M-H]-,20.0,test,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC(CC(=O)NCc3ccccc3Cl)CC2)c1C +549626,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC(CC(=O)NCc3ccccc3Cl)CC2)c1C,458.18521,[M-H]-,45.0,test,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC(CC(=O)NCc3ccccc3Cl)CC2)c1C +549627,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC(CC(=O)NCc3ccccc3Cl)CC2)c1C,458.18521,[M-H]-,60.0,test,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC(CC(=O)NCc3ccccc3Cl)CC2)c1C +549628,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC(CC(=O)NCc3ccccc3Cl)CC2)c1C,458.18521,[M-H]-,20.0,test,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC(CC(=O)NCc3ccccc3Cl)CC2)c1C +549629,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC(CC(=O)NCc3ccccc3Cl)CC2)c1C,458.18521,[M-H]-,60.0,test,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC(CC(=O)NCc3ccccc3Cl)CC2)c1C +549630,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC(CC(=O)NCc3ccccc3Cl)CC2)c1C,458.18521,[M-H]-,20.0,test,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC(CC(=O)NCc3ccccc3Cl)CC2)c1C +549631,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC(CC(=O)NCc3ccccc3Cl)CC2)c1C,504.19069,[M+FA]-,20.0,test,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC(CC(=O)NCc3ccccc3Cl)CC2)c1C +549632,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC(CC(=O)NCc3ccccc3Cl)CC2)c1C,504.19069,[M+FA]-,20.0,test,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC(CC(=O)NCc3ccccc3Cl)CC2)c1C +549633,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC(CC(=O)NCc3ccccc3Cl)CC2)c1C,504.19069,[M+FA]-,60.0,test,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC(CC(=O)NCc3ccccc3Cl)CC2)c1C +549634,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC(CC(=O)NCc3ccccc3Cl)CC2)c1C,504.19069,[M+FA]-,60.0,test,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC(CC(=O)NCc3ccccc3Cl)CC2)c1C +549635,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC(CC(=O)NCc3ccccc3Cl)CC2)c1C,460.19976,[M+H]+,20.0,test,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC(CC(=O)NCc3ccccc3Cl)CC2)c1C +549636,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC(CC(=O)NCc3ccccc3Cl)CC2)c1C,460.19976,[M+H]+,20.0,test,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC(CC(=O)NCc3ccccc3Cl)CC2)c1C +549637,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC(CC(=O)NCc3ccccc3Cl)CC2)c1C,460.19976,[M+H]+,60.0,test,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC(CC(=O)NCc3ccccc3Cl)CC2)c1C +549638,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC(CC(=O)NCc3ccccc3Cl)CC2)c1C,460.19976,[M+H]+,15.0,test,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC(CC(=O)NCc3ccccc3Cl)CC2)c1C +549639,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC(CC(=O)NCc3ccccc3Cl)CC2)c1C,460.19976,[M+H]+,20.0,test,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC(CC(=O)NCc3ccccc3Cl)CC2)c1C +549640,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC(CC(=O)NCc3ccccc3Cl)CC2)c1C,460.19976,[M+H]+,60.0,test,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC(CC(=O)NCc3ccccc3Cl)CC2)c1C +549641,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC(CC(=O)NCc3ccccc3Cl)CC2)c1C,460.19976,[M+H]+,20.0,test,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC(CC(=O)NCc3ccccc3Cl)CC2)c1C +549642,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC(CC(=O)NCc3ccccc3Cl)CC2)c1C,460.19976,[M+H]+,15.0,test,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC(CC(=O)NCc3ccccc3Cl)CC2)c1C +549643,CCCN1CCN(CCCNc2nc(-c3ccc(Cl)cc3)nc3ccccc23)CC1,424.22625,[M+H]+,20.0,test,CCCN1CCN(CCCNc2nc(-c3ccc(Cl)cc3)nc3ccccc23)CC1 +549644,CCCN1CCN(CCCNc2nc(-c3ccc(Cl)cc3)nc3ccccc23)CC1,424.22625,[M+H]+,20.0,test,CCCN1CCN(CCCNc2nc(-c3ccc(Cl)cc3)nc3ccccc23)CC1 +549645,CCCN1CCN(CCCNc2nc(-c3ccc(Cl)cc3)nc3ccccc23)CC1,424.22625,[M+H]+,45.0,test,CCCN1CCN(CCCNc2nc(-c3ccc(Cl)cc3)nc3ccccc23)CC1 +549646,CCCN1CCN(CCCNc2nc(-c3ccc(Cl)cc3)nc3ccccc23)CC1,424.22625,[M+H]+,60.0,test,CCCN1CCN(CCCNc2nc(-c3ccc(Cl)cc3)nc3ccccc23)CC1 +549647,CCCN1CCN(CCCNc2nc(-c3ccc(Cl)cc3)nc3ccccc23)CC1,424.22625,[M+H]+,20.0,test,CCCN1CCN(CCCNc2nc(-c3ccc(Cl)cc3)nc3ccccc23)CC1 +549648,Cc1cn2nc([C@@H]3CCCCN3C(=O)c3c(NS(C)(=O)=O)ccc(Cl)c3)cc2nc1N1CC[C@H](N)C1,532.18921,[M+H]+,20.0,test,Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1CC[C@H](N)C1 +549649,Cc1cn2nc([C@@H]3CCCCN3C(=O)c3c(NS(C)(=O)=O)ccc(Cl)c3)cc2nc1N1CC[C@H](N)C1,532.18921,[M+H]+,20.0,test,Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1CC[C@H](N)C1 +549650,Cc1cn2nc([C@@H]3CCCCN3C(=O)c3c(NS(C)(=O)=O)ccc(Cl)c3)cc2nc1N1CC[C@H](N)C1,532.18921,[M+H]+,60.0,test,Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1CC[C@H](N)C1 +549651,Cc1cn2nc([C@@H]3CCCCN3C(=O)c3c(NS(C)(=O)=O)ccc(Cl)c3)cc2nc1N1CC[C@H](N)C1,532.18921,[M+H]+,20.0,test,Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1CC[C@H](N)C1 +549652,Cc1cn2nc([C@@H]3CCCCN3C(=O)c3c(NS(C)(=O)=O)ccc(Cl)c3)cc2nc1N1CC[C@H](N)C1,532.18921,[M+H]+,45.0,test,Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1CC[C@H](N)C1 +549653,Cc1cn2nc([C@@H]3CCCCN3C(=O)c3c(NS(C)(=O)=O)ccc(Cl)c3)cc2nc1N1CC[C@H](N)C1,532.18921,[M+H]+,60.0,test,Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1CC[C@H](N)C1 +549654,Cc1cn2nc([C@@H]3CCCCN3C(=O)c3c(NS(C)(=O)=O)ccc(Cl)c3)cc2nc1N1CC[C@H](N)C1,532.18921,[M+H]+,20.0,test,Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1CC[C@H](N)C1 +549655,Cc1cn2nc([C@@H]3CCCCN3C(=O)c3c(NS(C)(=O)=O)ccc(Cl)c3)cc2nc1N1CC[C@H](N)C1,532.18921,[M+H]+,45.0,test,Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1CC[C@H](N)C1 +549656,CN1CCN(c2cnc(Nc3ncc4cc5C(=O)NCC6(CCCCC6)n5c4n3)cc2)CC1,447.26153,[M+H]+,20.0,test,CN1CCN(c2ccc(Nc3ncc4cc5n(c4n3)C3(CCCCC3)CNC5=O)nc2)CC1 +549657,CN1CCN(c2cnc(Nc3ncc4cc5C(=O)NCC6(CCCCC6)n5c4n3)cc2)CC1,447.26153,[M+H]+,20.0,test,CN1CCN(c2ccc(Nc3ncc4cc5n(c4n3)C3(CCCCC3)CNC5=O)nc2)CC1 +549658,CN1CCN(c2cnc(Nc3ncc4cc5C(=O)NCC6(CCCCC6)n5c4n3)cc2)CC1,447.26153,[M+H]+,60.0,test,CN1CCN(c2ccc(Nc3ncc4cc5n(c4n3)C3(CCCCC3)CNC5=O)nc2)CC1 +549659,CN1CCN(c2cnc(Nc3ncc4cc5C(=O)NCC6(CCCCC6)n5c4n3)cc2)CC1,447.26153,[M+H]+,20.0,test,CN1CCN(c2ccc(Nc3ncc4cc5n(c4n3)C3(CCCCC3)CNC5=O)nc2)CC1 +549660,CN1CCN(c2cnc(Nc3ncc4cc5C(=O)NCC6(CCCCC6)n5c4n3)cc2)CC1,447.26153,[M+H]+,60.0,test,CN1CCN(c2ccc(Nc3ncc4cc5n(c4n3)C3(CCCCC3)CNC5=O)nc2)CC1 +549661,CN1CCN(c2cnc(Nc3ncc4cc5C(=O)NCC6(CCCCC6)n5c4n3)cc2)CC1,447.26153,[M+H]+,60.0,test,CN1CCN(c2ccc(Nc3ncc4cc5n(c4n3)C3(CCCCC3)CNC5=O)nc2)CC1 +549662,CN1CCN(c2cnc(Nc3ncc4cc5C(=O)NCC6(CCCCC6)n5c4n3)cc2)CC1,447.26153,[M+H]+,60.0,test,CN1CCN(c2ccc(Nc3ncc4cc5n(c4n3)C3(CCCCC3)CNC5=O)nc2)CC1 +549663,CN1CCN(c2cnc(Nc3ncc4cc5C(=O)NCC6(CCCCC6)n5c4n3)cc2)CC1,447.26153,[M+H]+,20.0,test,CN1CCN(c2ccc(Nc3ncc4cc5n(c4n3)C3(CCCCC3)CNC5=O)nc2)CC1 +549664,CN1CCN(c2cnc(Nc3ncc4cc5C(=O)NCC6(CCCCC6)n5c4n3)cc2)CC1,447.26153,[M+H]+,60.0,test,CN1CCN(c2ccc(Nc3ncc4cc5n(c4n3)C3(CCCCC3)CNC5=O)nc2)CC1 +549665,CN1CCN(c2cnc(Nc3ncc4cc5C(=O)NCC6(CCCCC6)n5c4n3)cc2)CC1,447.26153,[M+H]+,20.0,test,CN1CCN(c2ccc(Nc3ncc4cc5n(c4n3)C3(CCCCC3)CNC5=O)nc2)CC1 +549666,CN1CCN(c2cnc(Nc3ncc4cc5C(=O)NCC6(CCCCC6)n5c4n3)cc2)CC1,447.26153,[M+H]+,60.0,test,CN1CCN(c2ccc(Nc3ncc4cc5n(c4n3)C3(CCCCC3)CNC5=O)nc2)CC1 +549667,Cc1cc(C)n(-c2ccnc(N3CCC(C(=O)N4CCN(c5ccccn5)CC4)CC3)n2)n1,447.26153,[M+H]+,20.0,test,Cc1cc(C)n(-c2ccnc(N3CCC(C(=O)N4CCN(c5ccccn5)CC4)CC3)n2)n1 +549668,Cc1cc(C)n(-c2ccnc(N3CCC(C(=O)N4CCN(c5ccccn5)CC4)CC3)n2)n1,447.26153,[M+H]+,20.0,test,Cc1cc(C)n(-c2ccnc(N3CCC(C(=O)N4CCN(c5ccccn5)CC4)CC3)n2)n1 +549669,Cc1cc(C)n(-c2ccnc(N3CCC(C(=O)N4CCN(c5ccccn5)CC4)CC3)n2)n1,447.26153,[M+H]+,45.0,test,Cc1cc(C)n(-c2ccnc(N3CCC(C(=O)N4CCN(c5ccccn5)CC4)CC3)n2)n1 +549670,Cc1cc(C)n(-c2ccnc(N3CCC(C(=O)N4CCN(c5ccccn5)CC4)CC3)n2)n1,447.26153,[M+H]+,60.0,test,Cc1cc(C)n(-c2ccnc(N3CCC(C(=O)N4CCN(c5ccccn5)CC4)CC3)n2)n1 +549671,Cc1cc(C)n(-c2ccnc(N3CCC(C(=O)N4CCN(c5ccccn5)CC4)CC3)n2)n1,447.26153,[M+H]+,20.0,test,Cc1cc(C)n(-c2ccnc(N3CCC(C(=O)N4CCN(c5ccccn5)CC4)CC3)n2)n1 +549672,O=C(CCc1nnc2ccc(N3CCC4(CC3)OCCO4)nn12)N1CCN(c2ccccn2)CC1,479.25136,[M+H]+,20.0,test,O=C(CCc1nnc2ccc(N3CCC4(CC3)OCCO4)nn12)N1CCN(c2ccccn2)CC1 +549673,O=C(CCc1nnc2ccc(N3CCC4(CC3)OCCO4)nn12)N1CCN(c2ccccn2)CC1,479.25136,[M+H]+,20.0,test,O=C(CCc1nnc2ccc(N3CCC4(CC3)OCCO4)nn12)N1CCN(c2ccccn2)CC1 +549674,O=C(CCc1nnc2ccc(N3CCC4(CC3)OCCO4)nn12)N1CCN(c2ccccn2)CC1,479.25136,[M+H]+,45.0,test,O=C(CCc1nnc2ccc(N3CCC4(CC3)OCCO4)nn12)N1CCN(c2ccccn2)CC1 +549675,O=C(CCc1nnc2ccc(N3CCC4(CC3)OCCO4)nn12)N1CCN(c2ccccn2)CC1,479.25136,[M+H]+,60.0,test,O=C(CCc1nnc2ccc(N3CCC4(CC3)OCCO4)nn12)N1CCN(c2ccccn2)CC1 +549676,O=C(CCc1nnc2ccc(N3CCC4(CC3)OCCO4)nn12)N1CCN(c2ccccn2)CC1,479.25136,[M+H]+,20.0,test,O=C(CCc1nnc2ccc(N3CCC4(CC3)OCCO4)nn12)N1CCN(c2ccccn2)CC1 +549677,CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,463.21375,[M+FA]-,20.0,test,CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C +549678,CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,463.21375,[M+FA]-,60.0,test,CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C +549679,CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,463.21375,[M+FA]-,15.0,test,CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C +549680,CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,463.21375,[M+FA]-,20.0,test,CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C +549681,CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,419.22283,[M+H]+,20.0,test,CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C +549682,CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,419.22283,[M+H]+,20.0,test,CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C +549683,CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,419.22283,[M+H]+,60.0,test,CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C +549684,CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,419.22283,[M+H]+,15.0,test,CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C +549685,CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,419.22283,[M+H]+,20.0,test,CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C +549686,CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,463.21375,[M+FA]-,20.0,test,CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C +549687,CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,463.21375,[M+FA]-,20.0,test,CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C +549688,CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,463.21375,[M+FA]-,60.0,test,CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C +549689,CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,463.21375,[M+FA]-,15.0,test,CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C +549690,CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,463.21375,[M+FA]-,20.0,test,CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C +549691,CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,463.21375,[M+FA]-,60.0,test,CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C +549692,CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,463.21375,[M+FA]-,15.0,test,CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C +549693,CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,463.21375,[M+FA]-,20.0,test,CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C +549694,CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,419.22283,[M+H]+,20.0,test,CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C +549695,CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,419.22283,[M+H]+,20.0,test,CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C +549696,CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,419.22283,[M+H]+,60.0,test,CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C +549697,CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,419.22283,[M+H]+,15.0,test,CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C +549698,CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,419.22283,[M+H]+,20.0,test,CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C +549699,CC(C)(C)Cc1c2c(n[nH]1)NC1=C(C(=O)CC(C)(C)C1)[C@]2(C)c1ccccc1,376.23944,[M-H]-,20.0,test,CC(C)(C)Cc1[nH]nc2c1[C@@](C)(c1ccccc1)C1=C(CC(C)(C)CC1=O)N2 +549700,CC(C)(C)Cc1c2c(n[nH]1)NC1=C(C(=O)CC(C)(C)C1)[C@]2(C)c1ccccc1,376.23944,[M-H]-,20.0,test,CC(C)(C)Cc1[nH]nc2c1[C@@](C)(c1ccccc1)C1=C(CC(C)(C)CC1=O)N2 +549701,CC(C)(C)Cc1c2c(n[nH]1)NC1=C(C(=O)CC(C)(C)C1)[C@]2(C)c1ccccc1,376.23944,[M-H]-,60.0,test,CC(C)(C)Cc1[nH]nc2c1[C@@](C)(c1ccccc1)C1=C(CC(C)(C)CC1=O)N2 +549702,CC(C)(C)Cc1c2c(n[nH]1)NC1=C(C(=O)CC(C)(C)C1)[C@]2(C)c1ccccc1,376.23944,[M-H]-,20.0,test,CC(C)(C)Cc1[nH]nc2c1[C@@](C)(c1ccccc1)C1=C(CC(C)(C)CC1=O)N2 +549703,CC(C)(C)Cc1c2c(n[nH]1)NC1=C(C(=O)CC(C)(C)C1)[C@]2(C)c1ccccc1,376.23944,[M-H]-,45.0,test,CC(C)(C)Cc1[nH]nc2c1[C@@](C)(c1ccccc1)C1=C(CC(C)(C)CC1=O)N2 +549704,CC(C)(C)Cc1c2c(n[nH]1)NC1=C(C(=O)CC(C)(C)C1)[C@]2(C)c1ccccc1,376.23944,[M-H]-,60.0,test,CC(C)(C)Cc1[nH]nc2c1[C@@](C)(c1ccccc1)C1=C(CC(C)(C)CC1=O)N2 +549705,CC(C)(C)Cc1c2c(n[nH]1)NC1=C(C(=O)CC(C)(C)C1)[C@]2(C)c1ccccc1,376.23944,[M-H]-,20.0,test,CC(C)(C)Cc1[nH]nc2c1[C@@](C)(c1ccccc1)C1=C(CC(C)(C)CC1=O)N2 +549706,CC(C)(C)Cc1c2c(n[nH]1)NC1=C(C(=O)CC(C)(C)C1)[C@]2(C)c1ccccc1,412.21611,[M+Cl]-,20.0,test,CC(C)(C)Cc1[nH]nc2c1[C@@](C)(c1ccccc1)C1=C(CC(C)(C)CC1=O)N2 +549707,CC(C)(C)Cc1c2c(n[nH]1)NC1=C(C(=O)CC(C)(C)C1)[C@]2(C)c1ccccc1,412.21611,[M+Cl]-,20.0,test,CC(C)(C)Cc1[nH]nc2c1[C@@](C)(c1ccccc1)C1=C(CC(C)(C)CC1=O)N2 +549708,CC(C)(C)Cc1c2c(n[nH]1)NC1=C(C(=O)CC(C)(C)C1)[C@]2(C)c1ccccc1,412.21611,[M+Cl]-,60.0,test,CC(C)(C)Cc1[nH]nc2c1[C@@](C)(c1ccccc1)C1=C(CC(C)(C)CC1=O)N2 +549709,CC(C)(C)Cc1c2c(n[nH]1)NC1=C(C(=O)CC(C)(C)C1)[C@]2(C)c1ccccc1,412.21611,[M+Cl]-,15.0,test,CC(C)(C)Cc1[nH]nc2c1[C@@](C)(c1ccccc1)C1=C(CC(C)(C)CC1=O)N2 +549710,CC(C)(C)Cc1c2c(n[nH]1)NC1=C(C(=O)CC(C)(C)C1)[C@]2(C)c1ccccc1,412.21611,[M+Cl]-,20.0,test,CC(C)(C)Cc1[nH]nc2c1[C@@](C)(c1ccccc1)C1=C(CC(C)(C)CC1=O)N2 +549711,CC(C)(C)Cc1c2c(n[nH]1)NC1=C(C(=O)CC(C)(C)C1)[C@]2(C)c1ccccc1,422.24492,[M+FA]-,20.0,test,CC(C)(C)Cc1[nH]nc2c1[C@@](C)(c1ccccc1)C1=C(CC(C)(C)CC1=O)N2 +549712,CC(C)(C)Cc1c2c(n[nH]1)NC1=C(C(=O)CC(C)(C)C1)[C@]2(C)c1ccccc1,422.24492,[M+FA]-,20.0,test,CC(C)(C)Cc1[nH]nc2c1[C@@](C)(c1ccccc1)C1=C(CC(C)(C)CC1=O)N2 +549713,CC(C)(C)Cc1c2c(n[nH]1)NC1=C(C(=O)CC(C)(C)C1)[C@]2(C)c1ccccc1,422.24492,[M+FA]-,60.0,test,CC(C)(C)Cc1[nH]nc2c1[C@@](C)(c1ccccc1)C1=C(CC(C)(C)CC1=O)N2 +549714,CC(C)(C)Cc1c2c(n[nH]1)NC1=C(C(=O)CC(C)(C)C1)[C@]2(C)c1ccccc1,422.24492,[M+FA]-,15.0,test,CC(C)(C)Cc1[nH]nc2c1[C@@](C)(c1ccccc1)C1=C(CC(C)(C)CC1=O)N2 +549715,CC(C)(C)Cc1c2c(n[nH]1)NC1=C(C(=O)CC(C)(C)C1)[C@]2(C)c1ccccc1,422.24492,[M+FA]-,20.0,test,CC(C)(C)Cc1[nH]nc2c1[C@@](C)(c1ccccc1)C1=C(CC(C)(C)CC1=O)N2 +549716,CC(C)(C)Cc1c2c(n[nH]1)NC1=C(C(=O)CC(C)(C)C1)[C@]2(C)c1ccccc1,422.24492,[M+FA]-,60.0,test,CC(C)(C)Cc1[nH]nc2c1[C@@](C)(c1ccccc1)C1=C(CC(C)(C)CC1=O)N2 +549717,CC(C)(C)Cc1c2c(n[nH]1)NC1=C(C(=O)CC(C)(C)C1)[C@]2(C)c1ccccc1,422.24492,[M+FA]-,15.0,test,CC(C)(C)Cc1[nH]nc2c1[C@@](C)(c1ccccc1)C1=C(CC(C)(C)CC1=O)N2 +549718,CC(C)(C)Cc1c2c(n[nH]1)NC1=C(C(=O)CC(C)(C)C1)[C@]2(C)c1ccccc1,422.24492,[M+FA]-,20.0,test,CC(C)(C)Cc1[nH]nc2c1[C@@](C)(c1ccccc1)C1=C(CC(C)(C)CC1=O)N2 +549719,CC(C)(C)CC1=C2C(=NC3=C(C(=O)CC(C)(C)C3)[C@@]2(C)c2ccccc2)NN1,376.23944,[M-H]-,20.0,test,CC(C)(C)CC1=C2C(=NC3=C(C(=O)CC(C)(C)C3)[C@@]2(C)c2ccccc2)NN1 +549720,CC(C)(C)CC1=C2C(=NC3=C(C(=O)CC(C)(C)C3)[C@@]2(C)c2ccccc2)NN1,376.23944,[M-H]-,20.0,test,CC(C)(C)CC1=C2C(=NC3=C(C(=O)CC(C)(C)C3)[C@@]2(C)c2ccccc2)NN1 +549721,CC(C)(C)CC1=C2C(=NC3=C(C(=O)CC(C)(C)C3)[C@@]2(C)c2ccccc2)NN1,376.23944,[M-H]-,60.0,test,CC(C)(C)CC1=C2C(=NC3=C(C(=O)CC(C)(C)C3)[C@@]2(C)c2ccccc2)NN1 +549722,CC(C)(C)CC1=C2C(=NC3=C(C(=O)CC(C)(C)C3)[C@@]2(C)c2ccccc2)NN1,376.23944,[M-H]-,20.0,test,CC(C)(C)CC1=C2C(=NC3=C(C(=O)CC(C)(C)C3)[C@@]2(C)c2ccccc2)NN1 +549723,CC(C)(C)CC1=C2C(=NC3=C(C(=O)CC(C)(C)C3)[C@@]2(C)c2ccccc2)NN1,376.23944,[M-H]-,45.0,test,CC(C)(C)CC1=C2C(=NC3=C(C(=O)CC(C)(C)C3)[C@@]2(C)c2ccccc2)NN1 +549724,CC(C)(C)CC1=C2C(=NC3=C(C(=O)CC(C)(C)C3)[C@@]2(C)c2ccccc2)NN1,378.25399,[M+H]+,20.0,test,CC(C)(C)CC1=C2C(=NC3=C(C(=O)CC(C)(C)C3)[C@@]2(C)c2ccccc2)NN1 +549725,CC(C)(C)CC1=C2C(=NC3=C(C(=O)CC(C)(C)C3)[C@@]2(C)c2ccccc2)NN1,378.25399,[M+H]+,20.0,test,CC(C)(C)CC1=C2C(=NC3=C(C(=O)CC(C)(C)C3)[C@@]2(C)c2ccccc2)NN1 +549726,CC(C)(C)CC1=C2C(=NC3=C(C(=O)CC(C)(C)C3)[C@@]2(C)c2ccccc2)NN1,378.25399,[M+H]+,60.0,test,CC(C)(C)CC1=C2C(=NC3=C(C(=O)CC(C)(C)C3)[C@@]2(C)c2ccccc2)NN1 +549727,CC(C)(C)CC1=C2C(=NC3=C(C(=O)CC(C)(C)C3)[C@@]2(C)c2ccccc2)NN1,378.25399,[M+H]+,20.0,test,CC(C)(C)CC1=C2C(=NC3=C(C(=O)CC(C)(C)C3)[C@@]2(C)c2ccccc2)NN1 +549728,CC(C)(C)CC1=C2C(=NC3=C(C(=O)CC(C)(C)C3)[C@@]2(C)c2ccccc2)NN1,378.25399,[M+H]+,60.0,test,CC(C)(C)CC1=C2C(=NC3=C(C(=O)CC(C)(C)C3)[C@@]2(C)c2ccccc2)NN1 +549729,CC(C)(C)Cc1c2c(n[nH]1)NC1=C(C(=O)CC(C)(C)C1)[C@]2(C)c1ccccc1,378.25399,[M+H]+,20.0,test,CC(C)(C)Cc1[nH]nc2c1[C@@](C)(c1ccccc1)C1=C(CC(C)(C)CC1=O)N2 +549730,CC(C)(C)Cc1c2c(n[nH]1)NC1=C(C(=O)CC(C)(C)C1)[C@]2(C)c1ccccc1,378.25399,[M+H]+,20.0,test,CC(C)(C)Cc1[nH]nc2c1[C@@](C)(c1ccccc1)C1=C(CC(C)(C)CC1=O)N2 +549731,CC(C)(C)Cc1c2c(n[nH]1)NC1=C(C(=O)CC(C)(C)C1)[C@]2(C)c1ccccc1,378.25399,[M+H]+,60.0,test,CC(C)(C)Cc1[nH]nc2c1[C@@](C)(c1ccccc1)C1=C(CC(C)(C)CC1=O)N2 +549732,CC(C)(C)Cc1c2c(n[nH]1)NC1=C(C(=O)CC(C)(C)C1)[C@]2(C)c1ccccc1,378.25399,[M+H]+,20.0,test,CC(C)(C)Cc1[nH]nc2c1[C@@](C)(c1ccccc1)C1=C(CC(C)(C)CC1=O)N2 +549733,CC(C)(C)Cc1c2c(n[nH]1)NC1=C(C(=O)CC(C)(C)C1)[C@]2(C)c1ccccc1,378.25399,[M+H]+,60.0,test,CC(C)(C)Cc1[nH]nc2c1[C@@](C)(c1ccccc1)C1=C(CC(C)(C)CC1=O)N2 +549734,CC(C)(C)Cc1c2c(n[nH]1)NC1=C(C(=O)CC(C)(C)C1)[C@]2(C)c1ccccc1,378.25399,[M+H]+,20.0,test,CC(C)(C)Cc1[nH]nc2c1[C@@](C)(c1ccccc1)C1=C(CC(C)(C)CC1=O)N2 +549735,CCN(CC)CC(=O)N1N=C(c2ccc(OC)cc2)CC1c1cccc(OC)c1OC,426.23873,[M+H]+,20.0,test,CCN(CC)CC(=O)N1N=C(c2ccc(OC)cc2)CC1c1cccc(OC)c1OC +549736,CCN(CC)CC(=O)N1N=C(c2ccc(OC)cc2)CC1c1cccc(OC)c1OC,426.23873,[M+H]+,20.0,test,CCN(CC)CC(=O)N1N=C(c2ccc(OC)cc2)CC1c1cccc(OC)c1OC +549737,CCN(CC)CC(=O)N1N=C(c2ccc(OC)cc2)CC1c1cccc(OC)c1OC,426.23873,[M+H]+,60.0,test,CCN(CC)CC(=O)N1N=C(c2ccc(OC)cc2)CC1c1cccc(OC)c1OC +549738,CCN(CC)CC(=O)N1N=C(c2ccc(OC)cc2)CC1c1cccc(OC)c1OC,426.23873,[M+H]+,30.0,test,CCN(CC)CC(=O)N1N=C(c2ccc(OC)cc2)CC1c1cccc(OC)c1OC +549739,CCN(CC)CC(=O)N1N=C(c2ccc(OC)cc2)CC1c1cccc(OC)c1OC,426.23873,[M+H]+,20.0,test,CCN(CC)CC(=O)N1N=C(c2ccc(OC)cc2)CC1c1cccc(OC)c1OC +549740,CCN(CC)CC(=O)N1N=C(c2ccc(OC)cc2)CC1c1cccc(OC)c1OC,426.23873,[M+H]+,30.0,test,CCN(CC)CC(=O)N1N=C(c2ccc(OC)cc2)CC1c1cccc(OC)c1OC +549741,CCN(CC)CC(=O)N1N=C(c2ccc(OC)cc2)CC1c1cccc(OC)c1OC,426.23873,[M+H]+,20.0,test,CCN(CC)CC(=O)N1N=C(c2ccc(OC)cc2)CC1c1cccc(OC)c1OC +549742,CCN(CC)CC(=O)N1N=C(c2ccc(OC)cc2)CC1c1cccc(OC)c1OC,426.23873,[M+H]+,60.0,test,CCN(CC)CC(=O)N1N=C(c2ccc(OC)cc2)CC1c1cccc(OC)c1OC +549743,CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CCl)O1,489.16163,[M+Cl]-,20.0,test,CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CCl)O1 +549744,CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CCl)O1,489.16163,[M+Cl]-,20.0,test,CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CCl)O1 +549745,CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CCl)O1,489.16163,[M+Cl]-,60.0,test,CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CCl)O1 +549746,CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CCl)O1,489.16163,[M+Cl]-,30.0,test,CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CCl)O1 +549747,CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CCl)O1,489.16163,[M+Cl]-,20.0,test,CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CCl)O1 +549748,CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CCl)O1,499.19043,[M+FA]-,20.0,test,CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CCl)O1 +549749,CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CCl)O1,499.19043,[M+FA]-,20.0,test,CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CCl)O1 +549750,CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CCl)O1,499.19043,[M+FA]-,60.0,test,CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CCl)O1 +549751,CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CCl)O1,499.19043,[M+FA]-,15.0,test,CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CCl)O1 +549752,CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CCl)O1,499.19043,[M+FA]-,20.0,test,CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CCl)O1 +549753,CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CCl)O1,489.16163,[M+Cl]-,20.0,test,CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CCl)O1 +549754,CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CCl)O1,499.19043,[M+FA]-,20.0,test,CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CCl)O1 +549755,CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CCl)O1,499.19043,[M+FA]-,20.0,test,CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CCl)O1 +549756,CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CCl)O1,499.19043,[M+FA]-,60.0,test,CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CCl)O1 +549757,CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CCl)O1,499.19043,[M+FA]-,15.0,test,CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CCl)O1 +549758,CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CCl)O1,499.19043,[M+FA]-,20.0,test,CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CCl)O1 +549759,CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CCl)O1,499.19043,[M+FA]-,60.0,test,CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CCl)O1 +549760,CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CCl)O1,499.19043,[M+FA]-,15.0,test,CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CCl)O1 +549761,CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CCl)O1,499.19043,[M+FA]-,20.0,test,CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CCl)O1 +549762,CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CCl)O1,455.19951,[M+H]+,20.0,test,CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CCl)O1 +549763,CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CCl)O1,455.19951,[M+H]+,60.0,test,CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CCl)O1 +549764,CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CCl)O1,455.19951,[M+H]+,45.0,test,CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CCl)O1 +549765,C=C(CO[C@@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C1Cc2c(ccc(C(C)=O)c2)O1,547.15878,[M+Cl]-,20.0,test,C=C(CO[C@@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C1Cc2cc(C(C)=O)ccc2O1 +549766,C=C(CO[C@@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C1Cc2c(ccc(C(C)=O)c2)O1,547.15878,[M+Cl]-,20.0,test,C=C(CO[C@@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C1Cc2cc(C(C)=O)ccc2O1 +549767,C=C(CO[C@@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C1Cc2c(ccc(C(C)=O)c2)O1,547.15878,[M+Cl]-,60.0,test,C=C(CO[C@@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C1Cc2cc(C(C)=O)ccc2O1 +549768,C=C(CO[C@@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C1Cc2c(ccc(C(C)=O)c2)O1,547.15878,[M+Cl]-,30.0,test,C=C(CO[C@@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C1Cc2cc(C(C)=O)ccc2O1 +549769,C=C(CO[C@@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C1Cc2c(ccc(C(C)=O)c2)O1,547.15878,[M+Cl]-,20.0,test,C=C(CO[C@@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C1Cc2cc(C(C)=O)ccc2O1 +549770,C=C(CO[C@@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C1Cc2c(ccc(C(C)=O)c2)O1,557.18758,[M+FA]-,20.0,test,C=C(CO[C@@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C1Cc2cc(C(C)=O)ccc2O1 +549771,C=C(CO[C@@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C1Cc2c(ccc(C(C)=O)c2)O1,557.18758,[M+FA]-,20.0,test,C=C(CO[C@@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C1Cc2cc(C(C)=O)ccc2O1 +549772,C=C(CO[C@@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C1Cc2c(ccc(C(C)=O)c2)O1,557.18758,[M+FA]-,60.0,test,C=C(CO[C@@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C1Cc2cc(C(C)=O)ccc2O1 +549773,C=C(CO[C@@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C1Cc2c(ccc(C(C)=O)c2)O1,557.18758,[M+FA]-,15.0,test,C=C(CO[C@@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C1Cc2cc(C(C)=O)ccc2O1 +549774,C=C(CO[C@@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C1Cc2c(ccc(C(C)=O)c2)O1,557.18758,[M+FA]-,20.0,test,C=C(CO[C@@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C1Cc2cc(C(C)=O)ccc2O1 +549775,C=C(CO[C@@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C1Cc2c(ccc(C(C)=O)c2)O1,557.18758,[M+FA]-,60.0,test,C=C(CO[C@@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C1Cc2cc(C(C)=O)ccc2O1 +549776,C=C(CO[C@@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C1Cc2c(ccc(C(C)=O)c2)O1,557.18758,[M+FA]-,15.0,test,C=C(CO[C@@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C1Cc2cc(C(C)=O)ccc2O1 +549777,C=C(CO[C@@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C1Cc2c(ccc(C(C)=O)c2)O1,557.18758,[M+FA]-,20.0,test,C=C(CO[C@@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C1Cc2cc(C(C)=O)ccc2O1 +549778,CC1C(O)C(O)C2C(C(=O)OCCc3ccc(O)cc3)=COC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C12,511.1821,[M-H]-,20.0,test,CC1C(O)C(O)C2C(C(=O)OCCc3ccc(O)cc3)=COC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C12 +549779,CC1C(O)C(O)C2C(C(=O)OCCc3ccc(O)cc3)=COC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C12,511.1821,[M-H]-,20.0,test,CC1C(O)C(O)C2C(C(=O)OCCc3ccc(O)cc3)=COC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C12 +549780,CC1C(O)C(O)C2C(C(=O)OCCc3ccc(O)cc3)=COC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C12,511.1821,[M-H]-,60.0,test,CC1C(O)C(O)C2C(C(=O)OCCc3ccc(O)cc3)=COC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C12 +549781,CC1C(O)C(O)C2C(C(=O)OCCc3ccc(O)cc3)=COC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C12,511.1821,[M-H]-,30.0,test,CC1C(O)C(O)C2C(C(=O)OCCc3ccc(O)cc3)=COC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C12 +549782,CC1C(O)C(O)C2C(C(=O)OCCc3ccc(O)cc3)=COC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C12,511.1821,[M-H]-,20.0,test,CC1C(O)C(O)C2C(C(=O)OCCc3ccc(O)cc3)=COC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C12 +549783,CC1C(O)C(O)C2C(C(=O)OCCc3ccc(O)cc3)=COC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C12,557.18758,[M+FA]-,20.0,test,CC1C(O)C(O)C2C(C(=O)OCCc3ccc(O)cc3)=COC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C12 +549784,CC1C(O)C(O)C2C(C(=O)OCCc3ccc(O)cc3)=COC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C12,557.18758,[M+FA]-,20.0,test,CC1C(O)C(O)C2C(C(=O)OCCc3ccc(O)cc3)=COC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C12 +549785,CC1C(O)C(O)C2C(C(=O)OCCc3ccc(O)cc3)=COC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C12,557.18758,[M+FA]-,60.0,test,CC1C(O)C(O)C2C(C(=O)OCCc3ccc(O)cc3)=COC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C12 +549786,CC1C(O)C(O)C2C(C(=O)OCCc3ccc(O)cc3)=COC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C12,557.18758,[M+FA]-,30.0,test,CC1C(O)C(O)C2C(C(=O)OCCc3ccc(O)cc3)=COC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C12 +549787,CC1C(O)C(O)C2C(C(=O)OCCc3ccc(O)cc3)=COC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C12,557.18758,[M+FA]-,20.0,test,CC1C(O)C(O)C2C(C(=O)OCCc3ccc(O)cc3)=COC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C12 +549788,CC1C(O)C(O)C2C(C(=O)OCCc3ccc(O)cc3)=COC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C12,513.19665,[M+H]+,20.0,test,CC1C(O)C(O)C2C(C(=O)OCCc3ccc(O)cc3)=COC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C12 +549789,CC1C(O)C(O)C2C(C(=O)OCCc3ccc(O)cc3)=COC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C12,513.19665,[M+H]+,20.0,test,CC1C(O)C(O)C2C(C(=O)OCCc3ccc(O)cc3)=COC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C12 +549790,CC1C(O)C(O)C2C(C(=O)OCCc3ccc(O)cc3)=COC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C12,513.19665,[M+H]+,60.0,test,CC1C(O)C(O)C2C(C(=O)OCCc3ccc(O)cc3)=COC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C12 +549791,CC1C(O)C(O)C2C(C(=O)OCCc3ccc(O)cc3)=COC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C12,513.19665,[M+H]+,15.0,test,CC1C(O)C(O)C2C(C(=O)OCCc3ccc(O)cc3)=COC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C12 +549792,CC1C(O)C(O)C2C(C(=O)OCCc3ccc(O)cc3)=COC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C12,513.19665,[M+H]+,20.0,test,CC1C(O)C(O)C2C(C(=O)OCCc3ccc(O)cc3)=COC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C12 +549793,CC1C(O)C(O)C2C(C(=O)OCCc3ccc(O)cc3)=COC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C12,513.19665,[M+H]+,60.0,test,CC1C(O)C(O)C2C(C(=O)OCCc3ccc(O)cc3)=COC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C12 +549794,CC1C(O)C(O)C2C(C(=O)OCCc3ccc(O)cc3)=COC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C12,513.19665,[M+H]+,15.0,test,CC1C(O)C(O)C2C(C(=O)OCCc3ccc(O)cc3)=COC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C12 +549795,CC1C(O)C(O)C2C(C(=O)OCCc3ccc(O)cc3)=COC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C12,513.19665,[M+H]+,20.0,test,CC1C(O)C(O)C2C(C(=O)OCCc3ccc(O)cc3)=COC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C12 +549796,CCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,445.22318,[M+FA]-,20.0,test,CCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C +549797,CCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,445.22318,[M+FA]-,60.0,test,CCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C +549798,CCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,445.22318,[M+FA]-,15.0,test,CCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C +549799,CCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,445.22318,[M+FA]-,20.0,test,CCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C +549800,CCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,401.23225,[M+H]+,20.0,test,CCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C +549801,CCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,401.23225,[M+H]+,20.0,test,CCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C +549802,CCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,401.23225,[M+H]+,60.0,test,CCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C +549803,CCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,401.23225,[M+H]+,30.0,test,CCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C +549804,CCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,401.23225,[M+H]+,20.0,test,CCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C +549805,CCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,435.19437,[M+Cl]-,20.0,test,CCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C +549806,CCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,435.19437,[M+Cl]-,15.0,test,CCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C +549807,CCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,435.19437,[M+Cl]-,20.0,test,CCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C +549808,CCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,445.22318,[M+FA]-,20.0,test,CCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C +549809,CCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,445.22318,[M+FA]-,60.0,test,CCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C +549810,CCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,445.22318,[M+FA]-,15.0,test,CCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C +549811,CCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,445.22318,[M+FA]-,20.0,test,CCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C +549812,CCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,445.22318,[M+FA]-,60.0,test,CCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C +549813,CCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,445.22318,[M+FA]-,15.0,test,CCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C +549814,CCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,445.22318,[M+FA]-,20.0,test,CCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C +549815,CCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,383.22169,[M+H-H2O]+,15.0,test,CCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C +549816,CCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,383.22169,[M+H-H2O]+,15.0,test,CCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C +549817,CCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,383.22169,[M+H-H2O]+,20.0,test,CCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C +549818,CCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,383.22169,[M+H-H2O]+,15.0,test,CCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C +549819,CCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,383.22169,[M+H-H2O]+,15.0,test,CCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C +549820,CCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,401.23225,[M+H]+,20.0,test,CCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C +549821,CCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,401.23225,[M+H]+,20.0,test,CCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C +549822,CCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,401.23225,[M+H]+,60.0,test,CCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C +549823,CCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,401.23225,[M+H]+,15.0,test,CCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C +549824,CCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,401.23225,[M+H]+,20.0,test,CCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C +549825,CC1(C)C(O)CC[C@@]2(C)C1CC[C@](C)(O)C2COc1ccc2ccc(=O)oc2c1,445.22318,[M+FA]-,20.0,test,CC1(C)C(O)CC[C@@]2(C)C1CC[C@](C)(O)C2COc1ccc2ccc(=O)oc2c1 +549826,CC1(C)C(O)CC[C@@]2(C)C1CC[C@](C)(O)C2COc1ccc2ccc(=O)oc2c1,445.22318,[M+FA]-,60.0,test,CC1(C)C(O)CC[C@@]2(C)C1CC[C@](C)(O)C2COc1ccc2ccc(=O)oc2c1 +549827,CC1(C)C(O)CC[C@@]2(C)C1CC[C@](C)(O)C2COc1ccc2ccc(=O)oc2c1,445.22318,[M+FA]-,15.0,test,CC1(C)C(O)CC[C@@]2(C)C1CC[C@](C)(O)C2COc1ccc2ccc(=O)oc2c1 +549828,CC1(C)C(O)CC[C@@]2(C)C1CC[C@](C)(O)C2COc1ccc2ccc(=O)oc2c1,445.22318,[M+FA]-,20.0,test,CC1(C)C(O)CC[C@@]2(C)C1CC[C@](C)(O)C2COc1ccc2ccc(=O)oc2c1 +549829,CC1(C)C(O)CC[C@@]2(C)C1CC[C@](C)(O)C2COc1ccc2ccc(=O)oc2c1,401.23225,[M+H]+,20.0,test,CC1(C)C(O)CC[C@@]2(C)C1CC[C@](C)(O)C2COc1ccc2ccc(=O)oc2c1 +549830,CC1(C)C(O)CC[C@@]2(C)C1CC[C@](C)(O)C2COc1ccc2ccc(=O)oc2c1,401.23225,[M+H]+,20.0,test,CC1(C)C(O)CC[C@@]2(C)C1CC[C@](C)(O)C2COc1ccc2ccc(=O)oc2c1 +549831,CC1(C)C(O)CC[C@@]2(C)C1CC[C@](C)(O)C2COc1ccc2ccc(=O)oc2c1,401.23225,[M+H]+,60.0,test,CC1(C)C(O)CC[C@@]2(C)C1CC[C@](C)(O)C2COc1ccc2ccc(=O)oc2c1 +549832,CC1(C)C(O)CC[C@@]2(C)C1CC[C@](C)(O)C2COc1ccc2ccc(=O)oc2c1,401.23225,[M+H]+,30.0,test,CC1(C)C(O)CC[C@@]2(C)C1CC[C@](C)(O)C2COc1ccc2ccc(=O)oc2c1 +549833,CC1(C)C(O)CC[C@@]2(C)C1CC[C@](C)(O)C2COc1ccc2ccc(=O)oc2c1,401.23225,[M+H]+,20.0,test,CC1(C)C(O)CC[C@@]2(C)C1CC[C@](C)(O)C2COc1ccc2ccc(=O)oc2c1 +549834,CC1(C)C(O)CC[C@@]2(C)C1CC[C@](C)(O)C2COc1ccc2ccc(=O)oc2c1,445.22318,[M+FA]-,20.0,test,CC1(C)C(O)CC[C@@]2(C)C1CC[C@](C)(O)C2COc1ccc2ccc(=O)oc2c1 +549835,CC1(C)C(O)CC[C@@]2(C)C1CC[C@](C)(O)C2COc1ccc2ccc(=O)oc2c1,445.22318,[M+FA]-,15.0,test,CC1(C)C(O)CC[C@@]2(C)C1CC[C@](C)(O)C2COc1ccc2ccc(=O)oc2c1 +549836,CC1(C)C(O)CC[C@@]2(C)C1CC[C@](C)(O)C2COc1ccc2ccc(=O)oc2c1,445.22318,[M+FA]-,20.0,test,CC1(C)C(O)CC[C@@]2(C)C1CC[C@](C)(O)C2COc1ccc2ccc(=O)oc2c1 +549837,CC1(C)C(O)CC[C@@]2(C)C1CC[C@](C)(O)C2COc1ccc2ccc(=O)oc2c1,445.22318,[M+FA]-,15.0,test,CC1(C)C(O)CC[C@@]2(C)C1CC[C@](C)(O)C2COc1ccc2ccc(=O)oc2c1 +549838,CC1(C)C(O)CC[C@@]2(C)C1CC[C@](C)(O)C2COc1ccc2ccc(=O)oc2c1,445.22318,[M+FA]-,20.0,test,CC1(C)C(O)CC[C@@]2(C)C1CC[C@](C)(O)C2COc1ccc2ccc(=O)oc2c1 +549839,CC1(C)C(O)CC[C@@]2(C)C1CC[C@](C)(O)C2COc1ccc2ccc(=O)oc2c1,445.22318,[M+FA]-,60.0,test,CC1(C)C(O)CC[C@@]2(C)C1CC[C@](C)(O)C2COc1ccc2ccc(=O)oc2c1 +549840,CC1(C)C(O)CC[C@@]2(C)C1CC[C@](C)(O)C2COc1ccc2ccc(=O)oc2c1,383.22169,[M+H-H2O]+,20.0,test,CC1(C)C(O)CC[C@@]2(C)C1CC[C@](C)(O)C2COc1ccc2ccc(=O)oc2c1 +549841,CC1(C)C(O)CC[C@@]2(C)C1CC[C@](C)(O)C2COc1ccc2ccc(=O)oc2c1,383.22169,[M+H-H2O]+,20.0,test,CC1(C)C(O)CC[C@@]2(C)C1CC[C@](C)(O)C2COc1ccc2ccc(=O)oc2c1 +549842,CC1(C)C(O)CC[C@@]2(C)C1CC[C@](C)(O)C2COc1ccc2ccc(=O)oc2c1,383.22169,[M+H-H2O]+,60.0,test,CC1(C)C(O)CC[C@@]2(C)C1CC[C@](C)(O)C2COc1ccc2ccc(=O)oc2c1 +549843,CC1(C)C(O)CC[C@@]2(C)C1CC[C@](C)(O)C2COc1ccc2ccc(=O)oc2c1,383.22169,[M+H-H2O]+,30.0,test,CC1(C)C(O)CC[C@@]2(C)C1CC[C@](C)(O)C2COc1ccc2ccc(=O)oc2c1 +549844,CC1(C)C(O)CC[C@@]2(C)C1CC[C@](C)(O)C2COc1ccc2ccc(=O)oc2c1,383.22169,[M+H-H2O]+,20.0,test,CC1(C)C(O)CC[C@@]2(C)C1CC[C@](C)(O)C2COc1ccc2ccc(=O)oc2c1 +549845,CC1(C)C(O)CC[C@@]2(C)C1CC[C@](C)(O)C2COc1ccc2ccc(=O)oc2c1,401.23225,[M+H]+,20.0,test,CC1(C)C(O)CC[C@@]2(C)C1CC[C@](C)(O)C2COc1ccc2ccc(=O)oc2c1 +549846,CC1(C)C(O)CC[C@@]2(C)C1CC[C@](C)(O)C2COc1ccc2ccc(=O)oc2c1,401.23225,[M+H]+,20.0,test,CC1(C)C(O)CC[C@@]2(C)C1CC[C@](C)(O)C2COc1ccc2ccc(=O)oc2c1 +549847,CC1(C)C(O)CC[C@@]2(C)C1CC[C@](C)(O)C2COc1ccc2ccc(=O)oc2c1,401.23225,[M+H]+,60.0,test,CC1(C)C(O)CC[C@@]2(C)C1CC[C@](C)(O)C2COc1ccc2ccc(=O)oc2c1 +549848,CC1(C)C(O)CC[C@@]2(C)C1CC[C@](C)(O)C2COc1ccc2ccc(=O)oc2c1,401.23225,[M+H]+,30.0,test,CC1(C)C(O)CC[C@@]2(C)C1CC[C@](C)(O)C2COc1ccc2ccc(=O)oc2c1 +549849,CC1(C)C(O)CC[C@@]2(C)C1CC[C@](C)(O)C2COc1ccc2ccc(=O)oc2c1,401.23225,[M+H]+,20.0,test,CC1(C)C(O)CC[C@@]2(C)C1CC[C@](C)(O)C2COc1ccc2ccc(=O)oc2c1 +549850,CC1(C)C(O)CC[C@@]2(C)C1CC[C@](C)(O)C2COc1ccc2ccc(=O)oc2c1,401.23225,[M+H]+,30.0,test,CC1(C)C(O)CC[C@@]2(C)C1CC[C@](C)(O)C2COc1ccc2ccc(=O)oc2c1 +549851,CC1(C)C(O)CC[C@@]2(C)C1CC[C@](C)(O)C2COc1ccc2ccc(=O)oc2c1,401.23225,[M+H]+,60.0,test,CC1(C)C(O)CC[C@@]2(C)C1CC[C@](C)(O)C2COc1ccc2ccc(=O)oc2c1 +549852,CC1(C)C(O)CC[C@@]2(C)C1CC[C@](C)(O)C2COc1ccc2ccc(=O)oc2c1,401.23225,[M+H]+,20.0,test,CC1(C)C(O)CC[C@@]2(C)C1CC[C@](C)(O)C2COc1ccc2ccc(=O)oc2c1 +549853,C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)[C@@H](O)[C@H]3O[C@]132,445.22318,[M+FA]-,20.0,test,C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)[C@@H](O)[C@H]3O[C@]132 +549854,C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)[C@@H](O)[C@H]3O[C@]132,445.22318,[M+FA]-,20.0,test,C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)[C@@H](O)[C@H]3O[C@]132 +549855,C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)[C@@H](O)[C@H]3O[C@]132,445.22318,[M+FA]-,60.0,test,C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)[C@@H](O)[C@H]3O[C@]132 +549856,C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)[C@@H](O)[C@H]3O[C@]132,445.22318,[M+FA]-,15.0,test,C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)[C@@H](O)[C@H]3O[C@]132 +549857,C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)[C@@H](O)[C@H]3O[C@]132,445.22318,[M+FA]-,20.0,test,C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)[C@@H](O)[C@H]3O[C@]132 +549858,C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)[C@@H](O)[C@H]3O[C@]132,445.22318,[M+FA]-,15.0,test,C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)[C@@H](O)[C@H]3O[C@]132 +549859,C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)[C@@H](O)[C@H]3O[C@]132,445.22318,[M+FA]-,20.0,test,C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)[C@@H](O)[C@H]3O[C@]132 +549860,C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)[C@@H](O)[C@H]3O[C@]132,445.22318,[M+FA]-,60.0,test,C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)[C@@H](O)[C@H]3O[C@]132 +549861,C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)[C@@H](O)[C@H]3O[C@]132,401.23225,[M+H]+,20.0,test,C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)[C@@H](O)[C@H]3O[C@]132 +549862,C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)[C@@H](O)[C@H]3O[C@]132,401.23225,[M+H]+,20.0,test,C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)[C@@H](O)[C@H]3O[C@]132 +549863,C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)[C@@H](O)[C@H]3O[C@]132,401.23225,[M+H]+,45.0,test,C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)[C@@H](O)[C@H]3O[C@]132 +549864,C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)[C@@H](O)[C@H]3O[C@]132,401.23225,[M+H]+,60.0,test,C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)[C@@H](O)[C@H]3O[C@]132 +549865,C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)[C@@H](O)[C@H]3O[C@]132,401.23225,[M+H]+,20.0,test,C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)[C@@H](O)[C@H]3O[C@]132 +549866,C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)[C@@H](O)[C@H]3O[C@]132,401.23225,[M+H]+,60.0,test,C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)[C@@H](O)[C@H]3O[C@]132 +549867,C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)[C@@H](O)[C@H]3O[C@]132,401.23225,[M+H]+,45.0,test,C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)[C@@H](O)[C@H]3O[C@]132 +549868,C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)[C@@H](O)[C@H]3O[C@]132,401.23225,[M+H]+,20.0,test,C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)[C@@H](O)[C@H]3O[C@]132 +549869,CCCOc1nc2ccccc2nc1N1CCCC(C(=O)NC2CCCCC2C)C1,411.27545,[M+H]+,20.0,test,CCCOc1nc2ccccc2nc1N1CCCC(C(=O)NC2CCCCC2C)C1 +549870,CCCOc1nc2ccccc2nc1N1CCCC(C(=O)NC2CCCCC2C)C1,411.27545,[M+H]+,20.0,test,CCCOc1nc2ccccc2nc1N1CCCC(C(=O)NC2CCCCC2C)C1 +549871,CCCOc1nc2ccccc2nc1N1CCCC(C(=O)NC2CCCCC2C)C1,411.27545,[M+H]+,45.0,test,CCCOc1nc2ccccc2nc1N1CCCC(C(=O)NC2CCCCC2C)C1 +549872,CCCOc1nc2ccccc2nc1N1CCCC(C(=O)NC2CCCCC2C)C1,411.27545,[M+H]+,60.0,test,CCCOc1nc2ccccc2nc1N1CCCC(C(=O)NC2CCCCC2C)C1 +549873,CCCOc1nc2ccccc2nc1N1CCCC(C(=O)NC2CCCCC2C)C1,411.27545,[M+H]+,20.0,test,CCCOc1nc2ccccc2nc1N1CCCC(C(=O)NC2CCCCC2C)C1 +549874,CCCOc1nc2ccccc2nc1N1CCCC(C(=O)NC2CCCCC2C)C1,411.27545,[M+H]+,60.0,test,CCCOc1nc2ccccc2nc1N1CCCC(C(=O)NC2CCCCC2C)C1 +549875,CCCOc1nc2ccccc2nc1N1CCCC(C(=O)NC2CCCCC2C)C1,411.27545,[M+H]+,45.0,test,CCCOc1nc2ccccc2nc1N1CCCC(C(=O)NC2CCCCC2C)C1 +549876,CCCOc1nc2ccccc2nc1N1CCCC(C(=O)NC2CCCCC2C)C1,411.27545,[M+H]+,20.0,test,CCCOc1nc2ccccc2nc1N1CCCC(C(=O)NC2CCCCC2C)C1 +549877,CC(C)N1CCC(N2CCCN(c3cccc(C(=O)Nc4ccncc4)n3)CC2)CC1,423.28669,[M+H]+,30.0,test,CC(C)N1CCC(N2CCCN(c3cccc(C(=O)Nc4ccncc4)n3)CC2)CC1 +549878,CC(C)N1CCC(N2CCCN(c3cccc(C(=O)Nc4ccncc4)n3)CC2)CC1,423.28669,[M+H]+,30.0,test,CC(C)N1CCC(N2CCCN(c3cccc(C(=O)Nc4ccncc4)n3)CC2)CC1 +549879,CC(C)N1CCC(N2CCCN(c3cccc(C(=O)Nc4ccncc4)n3)CC2)CC1,423.28669,[M+H]+,20.0,test,CC(C)N1CCC(N2CCCN(c3cccc(C(=O)Nc4ccncc4)n3)CC2)CC1 +549880,CC(C)N1CCC(N2CCCN(c3cccc(C(=O)Nc4ccncc4)n3)CC2)CC1,423.28669,[M+H]+,60.0,test,CC(C)N1CCC(N2CCCN(c3cccc(C(=O)Nc4ccncc4)n3)CC2)CC1 +549881,CC(C)N1CCC(N2CCCN(c3cccc(C(=O)Nc4ccncc4)n3)CC2)CC1,423.28669,[M+H]+,30.0,test,CC(C)N1CCC(N2CCCN(c3cccc(C(=O)Nc4ccncc4)n3)CC2)CC1 +549882,O=C(NCC12CC3CC(CC(C3)C1)C2)c1c(Cl)ccc(CCCNCCCO)c1,463.23691,[M+FA]-,20.0,test,O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(CCCNCCCO)ccc1Cl +549883,O=C(NCC12CC3CC(CC(C3)C1)C2)c1c(Cl)ccc(CCCNCCCO)c1,463.23691,[M+FA]-,20.0,test,O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(CCCNCCCO)ccc1Cl +549884,O=C(NCC12CC3CC(CC(C3)C1)C2)c1c(Cl)ccc(CCCNCCCO)c1,463.23691,[M+FA]-,60.0,test,O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(CCCNCCCO)ccc1Cl +549885,O=C(NCC12CC3CC(CC(C3)C1)C2)c1c(Cl)ccc(CCCNCCCO)c1,463.23691,[M+FA]-,15.0,test,O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(CCCNCCCO)ccc1Cl +549886,O=C(NCC12CC3CC(CC(C3)C1)C2)c1c(Cl)ccc(CCCNCCCO)c1,463.23691,[M+FA]-,20.0,test,O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(CCCNCCCO)ccc1Cl +549887,O=C(NCC12CC3CC(CC(C3)C1)C2)c1c(Cl)ccc(CCCNCCCO)c1,419.24598,[M+H]+,20.0,test,O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(CCCNCCCO)ccc1Cl +549888,O=C(NCC12CC3CC(CC(C3)C1)C2)c1c(Cl)ccc(CCCNCCCO)c1,419.24598,[M+H]+,20.0,test,O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(CCCNCCCO)ccc1Cl +549889,O=C(NCC12CC3CC(CC(C3)C1)C2)c1c(Cl)ccc(CCCNCCCO)c1,419.24598,[M+H]+,60.0,test,O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(CCCNCCCO)ccc1Cl +549890,O=C(NCC12CC3CC(CC(C3)C1)C2)c1c(Cl)ccc(CCCNCCCO)c1,419.24598,[M+H]+,20.0,test,O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(CCCNCCCO)ccc1Cl +549891,O=C(NCC12CC3CC(CC(C3)C1)C2)c1c(Cl)ccc(CCCNCCCO)c1,419.24598,[M+H]+,60.0,test,O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(CCCNCCCO)ccc1Cl +549892,CC1=CC2C=C(C)C(C)C3C(CC(C)C)NC(=O)C23OC(=O)C=CCC(O)CC1,384.25333,[M+H-H2O]+,20.0,test,CC1=CC2C=C(C)C(C)C3C(CC(C)C)NC(=O)C23OC(=O)C=CCC(O)CC1 +549893,CC1=CC2C=C(C)C(C)C3C(CC(C)C)NC(=O)C23OC(=O)C=CCC(O)CC1,384.25333,[M+H-H2O]+,20.0,test,CC1=CC2C=C(C)C(C)C3C(CC(C)C)NC(=O)C23OC(=O)C=CCC(O)CC1 +549894,CC1=CC2C=C(C)C(C)C3C(CC(C)C)NC(=O)C23OC(=O)C=CCC(O)CC1,384.25333,[M+H-H2O]+,60.0,test,CC1=CC2C=C(C)C(C)C3C(CC(C)C)NC(=O)C23OC(=O)C=CCC(O)CC1 +549895,CC1=CC2C=C(C)C(C)C3C(CC(C)C)NC(=O)C23OC(=O)C=CCC(O)CC1,384.25333,[M+H-H2O]+,30.0,test,CC1=CC2C=C(C)C(C)C3C(CC(C)C)NC(=O)C23OC(=O)C=CCC(O)CC1 +549896,CC1=CC2C=C(C)C(C)C3C(CC(C)C)NC(=O)C23OC(=O)C=CCC(O)CC1,384.25333,[M+H-H2O]+,20.0,test,CC1=CC2C=C(C)C(C)C3C(CC(C)C)NC(=O)C23OC(=O)C=CCC(O)CC1 +549897,CC1=CC2C=C(C)C(C)C3C(CC(C)C)NC(=O)C23OC(=O)C=CCC(O)CC1,402.26389,[M+H]+,20.0,test,CC1=CC2C=C(C)C(C)C3C(CC(C)C)NC(=O)C23OC(=O)C=CCC(O)CC1 +549898,CC1=CC2C=C(C)C(C)C3C(CC(C)C)NC(=O)C23OC(=O)C=CCC(O)CC1,402.26389,[M+H]+,20.0,test,CC1=CC2C=C(C)C(C)C3C(CC(C)C)NC(=O)C23OC(=O)C=CCC(O)CC1 +549899,CC1=CC2C=C(C)C(C)C3C(CC(C)C)NC(=O)C23OC(=O)C=CCC(O)CC1,402.26389,[M+H]+,60.0,test,CC1=CC2C=C(C)C(C)C3C(CC(C)C)NC(=O)C23OC(=O)C=CCC(O)CC1 +549900,CC1=CC2C=C(C)C(C)C3C(CC(C)C)NC(=O)C23OC(=O)C=CCC(O)CC1,402.26389,[M+H]+,30.0,test,CC1=CC2C=C(C)C(C)C3C(CC(C)C)NC(=O)C23OC(=O)C=CCC(O)CC1 +549901,CC1=CC2C=C(C)C(C)C3C(CC(C)C)NC(=O)C23OC(=O)C=CCC(O)CC1,402.26389,[M+H]+,20.0,test,CC1=CC2C=C(C)C(C)C3C(CC(C)C)NC(=O)C23OC(=O)C=CCC(O)CC1 +549902,CC1=CC2C=C(C)C(C)C3C(CC(C)C)NC(=O)C23OC(=O)C=CCC(O)CC1,402.26389,[M+H]+,60.0,test,CC1=CC2C=C(C)C(C)C3C(CC(C)C)NC(=O)C23OC(=O)C=CCC(O)CC1 +549903,CC1=CC2C=C(C)C(C)C3C(CC(C)C)NC(=O)C23OC(=O)C=CCC(O)CC1,402.26389,[M+H]+,30.0,test,CC1=CC2C=C(C)C(C)C3C(CC(C)C)NC(=O)C23OC(=O)C=CCC(O)CC1 +549904,CC1=CC2C=C(C)C(C)C3C(CC(C)C)NC(=O)C23OC(=O)C=CCC(O)CC1,402.26389,[M+H]+,20.0,test,CC1=CC2C=C(C)C(C)C3C(CC(C)C)NC(=O)C23OC(=O)C=CCC(O)CC1 +549905,CC1=CC2C=C(C)C(C)C3C(CC(C)C)NC(=O)C23C(=O)C=CC(O)C(O)CC1,384.25333,[M+H-H2O]+,20.0,test,CC1=CC2C=C(C)C(C)C3C(CC(C)C)NC(=O)C23C(=O)C=CC(O)C(O)CC1 +549906,CC1=CC2C=C(C)C(C)C3C(CC(C)C)NC(=O)C23C(=O)C=CC(O)C(O)CC1,384.25333,[M+H-H2O]+,20.0,test,CC1=CC2C=C(C)C(C)C3C(CC(C)C)NC(=O)C23C(=O)C=CC(O)C(O)CC1 +549907,CC1=CC2C=C(C)C(C)C3C(CC(C)C)NC(=O)C23C(=O)C=CC(O)C(O)CC1,384.25333,[M+H-H2O]+,60.0,test,CC1=CC2C=C(C)C(C)C3C(CC(C)C)NC(=O)C23C(=O)C=CC(O)C(O)CC1 +549908,CC1=CC2C=C(C)C(C)C3C(CC(C)C)NC(=O)C23C(=O)C=CC(O)C(O)CC1,384.25333,[M+H-H2O]+,30.0,test,CC1=CC2C=C(C)C(C)C3C(CC(C)C)NC(=O)C23C(=O)C=CC(O)C(O)CC1 +549909,CC1=CC2C=C(C)C(C)C3C(CC(C)C)NC(=O)C23C(=O)C=CC(O)C(O)CC1,384.25333,[M+H-H2O]+,20.0,test,CC1=CC2C=C(C)C(C)C3C(CC(C)C)NC(=O)C23C(=O)C=CC(O)C(O)CC1 +549910,CC1=CC2C=C(C)C(C)C3C(CC(C)C)NC(=O)C23C(=O)C=CC(O)C(O)CC1,402.26389,[M+H]+,20.0,test,CC1=CC2C=C(C)C(C)C3C(CC(C)C)NC(=O)C23C(=O)C=CC(O)C(O)CC1 +549911,CC1=CC2C=C(C)C(C)C3C(CC(C)C)NC(=O)C23C(=O)C=CC(O)C(O)CC1,402.26389,[M+H]+,20.0,test,CC1=CC2C=C(C)C(C)C3C(CC(C)C)NC(=O)C23C(=O)C=CC(O)C(O)CC1 +549912,CC1=CC2C=C(C)C(C)C3C(CC(C)C)NC(=O)C23C(=O)C=CC(O)C(O)CC1,402.26389,[M+H]+,60.0,test,CC1=CC2C=C(C)C(C)C3C(CC(C)C)NC(=O)C23C(=O)C=CC(O)C(O)CC1 +549913,CC1=CC2C=C(C)C(C)C3C(CC(C)C)NC(=O)C23C(=O)C=CC(O)C(O)CC1,402.26389,[M+H]+,30.0,test,CC1=CC2C=C(C)C(C)C3C(CC(C)C)NC(=O)C23C(=O)C=CC(O)C(O)CC1 +549914,CC1=CC2C=C(C)C(C)C3C(CC(C)C)NC(=O)C23C(=O)C=CC(O)C(O)CC1,402.26389,[M+H]+,20.0,test,CC1=CC2C=C(C)C(C)C3C(CC(C)C)NC(=O)C23C(=O)C=CC(O)C(O)CC1 +549915,CC1=C[C@@H]2[C@H]3[C@@H]4O[C@@](C)(CC[C@H]4O)[C@H]3CC(=O)[C@]23C(=O)N[C@@H](CC(C)C)[C@@H]3[C@@H]1C,402.26389,[M+H]+,20.0,test,CC1=C[C@@H]2[C@H]3[C@@H]4O[C@@](C)(CC[C@H]4O)[C@H]3CC(=O)[C@]23C(=O)N[C@@H](CC(C)C)[C@@H]3[C@@H]1C +549916,CC1=C[C@@H]2[C@H]3[C@@H]4O[C@@](C)(CC[C@H]4O)[C@H]3CC(=O)[C@]23C(=O)N[C@@H](CC(C)C)[C@@H]3[C@@H]1C,402.26389,[M+H]+,20.0,test,CC1=C[C@@H]2[C@H]3[C@@H]4O[C@@](C)(CC[C@H]4O)[C@H]3CC(=O)[C@]23C(=O)N[C@@H](CC(C)C)[C@@H]3[C@@H]1C +549917,CC1=C[C@@H]2[C@H]3[C@@H]4O[C@@](C)(CC[C@H]4O)[C@H]3CC(=O)[C@]23C(=O)N[C@@H](CC(C)C)[C@@H]3[C@@H]1C,402.26389,[M+H]+,60.0,test,CC1=C[C@@H]2[C@H]3[C@@H]4O[C@@](C)(CC[C@H]4O)[C@H]3CC(=O)[C@]23C(=O)N[C@@H](CC(C)C)[C@@H]3[C@@H]1C +549918,CC1=C[C@@H]2[C@H]3[C@@H]4O[C@@](C)(CC[C@H]4O)[C@H]3CC(=O)[C@]23C(=O)N[C@@H](CC(C)C)[C@@H]3[C@@H]1C,402.26389,[M+H]+,30.0,test,CC1=C[C@@H]2[C@H]3[C@@H]4O[C@@](C)(CC[C@H]4O)[C@H]3CC(=O)[C@]23C(=O)N[C@@H](CC(C)C)[C@@H]3[C@@H]1C +549919,CC1=C[C@@H]2[C@H]3[C@@H]4O[C@@](C)(CC[C@H]4O)[C@H]3CC(=O)[C@]23C(=O)N[C@@H](CC(C)C)[C@@H]3[C@@H]1C,402.26389,[M+H]+,20.0,test,CC1=C[C@@H]2[C@H]3[C@@H]4O[C@@](C)(CC[C@H]4O)[C@H]3CC(=O)[C@]23C(=O)N[C@@H](CC(C)C)[C@@H]3[C@@H]1C +549920,CC1=CC2/C=C(\C)CCC(O)C(O)/C=C/C(=O)OC23C(=O)NC(CC(C)C)C3C1C,418.2588,[M+H]+,20.0,test,CC1=CC2/C=C(\C)CCC(O)C(O)/C=C/C(=O)OC23C(=O)NC(CC(C)C)C3C1C +549921,CC1=CC2/C=C(\C)CCC(O)C(O)/C=C/C(=O)OC23C(=O)NC(CC(C)C)C3C1C,418.2588,[M+H]+,20.0,test,CC1=CC2/C=C(\C)CCC(O)C(O)/C=C/C(=O)OC23C(=O)NC(CC(C)C)C3C1C +549922,CC1=CC2/C=C(\C)CCC(O)C(O)/C=C/C(=O)OC23C(=O)NC(CC(C)C)C3C1C,418.2588,[M+H]+,60.0,test,CC1=CC2/C=C(\C)CCC(O)C(O)/C=C/C(=O)OC23C(=O)NC(CC(C)C)C3C1C +549923,CC1=CC2/C=C(\C)CCC(O)C(O)/C=C/C(=O)OC23C(=O)NC(CC(C)C)C3C1C,418.2588,[M+H]+,30.0,test,CC1=CC2/C=C(\C)CCC(O)C(O)/C=C/C(=O)OC23C(=O)NC(CC(C)C)C3C1C +549924,CC1=CC2/C=C(\C)CCC(O)C(O)/C=C/C(=O)OC23C(=O)NC(CC(C)C)C3C1C,418.2588,[M+H]+,20.0,test,CC1=CC2/C=C(\C)CCC(O)C(O)/C=C/C(=O)OC23C(=O)NC(CC(C)C)C3C1C +549925,CC1=CC2/C=C(\C)CCC(O)C(O)/C=C/C(=O)OC23C(=O)NC(CC(C)C)C3C1C,418.2588,[M+H]+,60.0,test,CC1=CC2/C=C(\C)CCC(O)C(O)/C=C/C(=O)OC23C(=O)NC(CC(C)C)C3C1C +549926,CC1=CC2/C=C(\C)CCC(O)C(O)/C=C/C(=O)OC23C(=O)NC(CC(C)C)C3C1C,418.2588,[M+H]+,30.0,test,CC1=CC2/C=C(\C)CCC(O)C(O)/C=C/C(=O)OC23C(=O)NC(CC(C)C)C3C1C +549927,CC1=CC2/C=C(\C)CCC(O)C(O)/C=C/C(=O)OC23C(=O)NC(CC(C)C)C3C1C,418.2588,[M+H]+,20.0,test,CC1=CC2/C=C(\C)CCC(O)C(O)/C=C/C(=O)OC23C(=O)NC(CC(C)C)C3C1C +549928,CC1=CC2/C=C(\C)CC[C@@H](O)[C@@H](O)[C@@H]3O[C@@H]3C(=O)[C@]23C(=O)N[C@@H](CC(C)C)[C@@H]3[C@@H]1C,418.2588,[M+H]+,20.0,test,CC1=CC2/C=C(\C)CC[C@@H](O)[C@@H](O)[C@@H]3O[C@@H]3C(=O)[C@]23C(=O)N[C@@H](CC(C)C)[C@@H]3[C@@H]1C +549929,CC1=CC2/C=C(\C)CC[C@@H](O)[C@@H](O)[C@@H]3O[C@@H]3C(=O)[C@]23C(=O)N[C@@H](CC(C)C)[C@@H]3[C@@H]1C,418.2588,[M+H]+,20.0,test,CC1=CC2/C=C(\C)CC[C@@H](O)[C@@H](O)[C@@H]3O[C@@H]3C(=O)[C@]23C(=O)N[C@@H](CC(C)C)[C@@H]3[C@@H]1C +549930,CC1=CC2/C=C(\C)CC[C@@H](O)[C@@H](O)[C@@H]3O[C@@H]3C(=O)[C@]23C(=O)N[C@@H](CC(C)C)[C@@H]3[C@@H]1C,418.2588,[M+H]+,60.0,test,CC1=CC2/C=C(\C)CC[C@@H](O)[C@@H](O)[C@@H]3O[C@@H]3C(=O)[C@]23C(=O)N[C@@H](CC(C)C)[C@@H]3[C@@H]1C +549931,CC1=CC2/C=C(\C)CC[C@@H](O)[C@@H](O)[C@@H]3O[C@@H]3C(=O)[C@]23C(=O)N[C@@H](CC(C)C)[C@@H]3[C@@H]1C,418.2588,[M+H]+,30.0,test,CC1=CC2/C=C(\C)CC[C@@H](O)[C@@H](O)[C@@H]3O[C@@H]3C(=O)[C@]23C(=O)N[C@@H](CC(C)C)[C@@H]3[C@@H]1C +549932,CC1=CC2/C=C(\C)CC[C@@H](O)[C@@H](O)[C@@H]3O[C@@H]3C(=O)[C@]23C(=O)N[C@@H](CC(C)C)[C@@H]3[C@@H]1C,418.2588,[M+H]+,20.0,test,CC1=CC2/C=C(\C)CC[C@@H](O)[C@@H](O)[C@@H]3O[C@@H]3C(=O)[C@]23C(=O)N[C@@H](CC(C)C)[C@@H]3[C@@H]1C +549933,CC1=CC2/C=C(\C)CC[C@@H](O)[C@@H](O)[C@@H]3O[C@@H]3C(=O)[C@]23C(=O)N[C@@H](CC(C)C)[C@@H]3[C@@H]1C,418.2588,[M+H]+,60.0,test,CC1=CC2/C=C(\C)CC[C@@H](O)[C@@H](O)[C@@H]3O[C@@H]3C(=O)[C@]23C(=O)N[C@@H](CC(C)C)[C@@H]3[C@@H]1C +549934,CC1=CC2/C=C(\C)CC[C@@H](O)[C@@H](O)[C@@H]3O[C@@H]3C(=O)[C@]23C(=O)N[C@@H](CC(C)C)[C@@H]3[C@@H]1C,418.2588,[M+H]+,30.0,test,CC1=CC2/C=C(\C)CC[C@@H](O)[C@@H](O)[C@@H]3O[C@@H]3C(=O)[C@]23C(=O)N[C@@H](CC(C)C)[C@@H]3[C@@H]1C +549935,CC1=CC2/C=C(\C)CC[C@@H](O)[C@@H](O)[C@@H]3O[C@@H]3C(=O)[C@]23C(=O)N[C@@H](CC(C)C)[C@@H]3[C@@H]1C,418.2588,[M+H]+,20.0,test,CC1=CC2/C=C(\C)CC[C@@H](O)[C@@H](O)[C@@H]3O[C@@H]3C(=O)[C@]23C(=O)N[C@@H](CC(C)C)[C@@H]3[C@@H]1C +549936,CCN1CCN(CCNC(=O)C2CCc3sc(C(=O)N4CCC(C)CC4)cc3C2)CC1,491.26975,[M+FA]-,20.0,test,CCN1CCN(CCNC(=O)C2CCc3sc(C(=O)N4CCC(C)CC4)cc3C2)CC1 +549937,CCN1CCN(CCNC(=O)C2CCc3sc(C(=O)N4CCC(C)CC4)cc3C2)CC1,491.26975,[M+FA]-,20.0,test,CCN1CCN(CCNC(=O)C2CCc3sc(C(=O)N4CCC(C)CC4)cc3C2)CC1 +549938,CCN1CCN(CCNC(=O)C2CCc3sc(C(=O)N4CCC(C)CC4)cc3C2)CC1,491.26975,[M+FA]-,60.0,test,CCN1CCN(CCNC(=O)C2CCc3sc(C(=O)N4CCC(C)CC4)cc3C2)CC1 +549939,CCN1CCN(CCNC(=O)C2CCc3sc(C(=O)N4CCC(C)CC4)cc3C2)CC1,491.26975,[M+FA]-,15.0,test,CCN1CCN(CCNC(=O)C2CCc3sc(C(=O)N4CCC(C)CC4)cc3C2)CC1 +549940,CCN1CCN(CCNC(=O)C2CCc3sc(C(=O)N4CCC(C)CC4)cc3C2)CC1,491.26975,[M+FA]-,20.0,test,CCN1CCN(CCNC(=O)C2CCc3sc(C(=O)N4CCC(C)CC4)cc3C2)CC1 +549941,CCN1CCN(CCNC(=O)C2CCc3sc(C(=O)N4CCC(C)CC4)cc3C2)CC1,447.27882,[M+H]+,20.0,test,CCN1CCN(CCNC(=O)C2CCc3sc(C(=O)N4CCC(C)CC4)cc3C2)CC1 +549942,CCN1CCN(CCNC(=O)C2CCc3sc(C(=O)N4CCC(C)CC4)cc3C2)CC1,447.27882,[M+H]+,20.0,test,CCN1CCN(CCNC(=O)C2CCc3sc(C(=O)N4CCC(C)CC4)cc3C2)CC1 +549943,CCN1CCN(CCNC(=O)C2CCc3sc(C(=O)N4CCC(C)CC4)cc3C2)CC1,447.27882,[M+H]+,45.0,test,CCN1CCN(CCNC(=O)C2CCc3sc(C(=O)N4CCC(C)CC4)cc3C2)CC1 +549944,CCN1CCN(CCNC(=O)C2CCc3sc(C(=O)N4CCC(C)CC4)cc3C2)CC1,447.27882,[M+H]+,60.0,test,CCN1CCN(CCNC(=O)C2CCc3sc(C(=O)N4CCC(C)CC4)cc3C2)CC1 +549945,CCN1CCN(CCNC(=O)C2CCc3sc(C(=O)N4CCC(C)CC4)cc3C2)CC1,447.27882,[M+H]+,20.0,test,CCN1CCN(CCNC(=O)C2CCc3sc(C(=O)N4CCC(C)CC4)cc3C2)CC1 +549946,CCN1CCN(CCNC(=O)C2CCc3sc(C(=O)N4CCC(C)CC4)cc3C2)CC1,447.27882,[M+H]+,60.0,test,CCN1CCN(CCNC(=O)C2CCc3sc(C(=O)N4CCC(C)CC4)cc3C2)CC1 +549947,CCN1CCN(CCNC(=O)C2CCc3sc(C(=O)N4CCC(C)CC4)cc3C2)CC1,447.27882,[M+H]+,20.0,test,CCN1CCN(CCNC(=O)C2CCc3sc(C(=O)N4CCC(C)CC4)cc3C2)CC1 +549948,c1ccc(CNCc2ccc(CN3CCCNCCNCCCNCC3)cc2)nc1,411.32307,[M+H]+,20.0,test,c1ccc(CNCc2ccc(CN3CCCNCCNCCCNCC3)cc2)nc1 +549949,c1ccc(CNCc2ccc(CN3CCCNCCNCCCNCC3)cc2)nc1,411.32307,[M+H]+,20.0,test,c1ccc(CNCc2ccc(CN3CCCNCCNCCCNCC3)cc2)nc1 +549950,c1ccc(CNCc2ccc(CN3CCCNCCNCCCNCC3)cc2)nc1,411.32307,[M+H]+,60.0,test,c1ccc(CNCc2ccc(CN3CCCNCCNCCCNCC3)cc2)nc1 +549951,c1ccc(CNCc2ccc(CN3CCCNCCNCCCNCC3)cc2)nc1,411.32307,[M+H]+,20.0,test,c1ccc(CNCc2ccc(CN3CCCNCCNCCCNCC3)cc2)nc1 +549952,c1ccc(CNCc2ccc(CN3CCCNCCNCCCNCC3)cc2)nc1,411.32307,[M+H]+,45.0,test,c1ccc(CNCc2ccc(CN3CCCNCCNCCCNCC3)cc2)nc1 +549953,c1ccc(CNCc2ccc(CN3CCCNCCNCCCNCC3)cc2)nc1,411.32307,[M+H]+,60.0,test,c1ccc(CNCc2ccc(CN3CCCNCCNCCCNCC3)cc2)nc1 +549954,c1ccc(CNCc2ccc(CN3CCCNCCNCCCNCC3)cc2)nc1,411.32307,[M+H]+,20.0,test,c1ccc(CNCc2ccc(CN3CCCNCCNCCCNCC3)cc2)nc1 +549955,c1ccc(CNCc2ccc(CN3CCCNCCNCCCNCC3)cc2)nc1,411.32307,[M+H]+,45.0,test,c1ccc(CNCc2ccc(CN3CCCNCCNCCCNCC3)cc2)nc1 +549956,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,389.26973,[M-H]-,20.0,test,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C +549957,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,389.26973,[M-H]-,60.0,test,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C +549958,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,389.26973,[M-H]-,20.0,test,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C +549959,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,389.26973,[M-H]-,60.0,test,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C +549960,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,435.27521,[M+FA]-,20.0,test,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C +549961,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,435.27521,[M+FA]-,20.0,test,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C +549962,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,435.27521,[M+FA]-,60.0,test,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C +549963,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,435.27521,[M+FA]-,15.0,test,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C +549964,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,435.27521,[M+FA]-,20.0,test,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C +549965,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,435.27521,[M+FA]-,60.0,test,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C +549966,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,435.27521,[M+FA]-,15.0,test,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C +549967,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,435.27521,[M+FA]-,20.0,test,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C +549968,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C,389.26973,[M-H]-,20.0,test,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C +549969,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C,389.26973,[M-H]-,20.0,test,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C +549970,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C,389.26973,[M-H]-,15.0,test,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C +549971,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C,389.26973,[M-H]-,60.0,test,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C +549972,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C,389.26973,[M-H]-,20.0,test,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C +549973,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C,389.26973,[M-H]-,60.0,test,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C +549974,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C,389.26973,[M-H]-,20.0,test,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C +549975,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C,435.27521,[M+FA]-,20.0,test,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C +549976,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C,435.27521,[M+FA]-,20.0,test,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C +549977,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C,435.27521,[M+FA]-,60.0,test,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C +549978,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C,435.27521,[M+FA]-,15.0,test,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C +549979,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C,435.27521,[M+FA]-,20.0,test,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C +549980,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C,435.27521,[M+FA]-,60.0,test,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C +549981,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C,435.27521,[M+FA]-,15.0,test,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C +549982,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C,435.27521,[M+FA]-,20.0,test,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C +549983,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C,355.26317,[M+H-2H2O]+,20.0,test,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C +549984,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C,355.26317,[M+H-2H2O]+,20.0,test,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C +549985,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C,355.26317,[M+H-2H2O]+,60.0,test,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C +549986,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C,355.26317,[M+H-2H2O]+,15.0,test,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C +549987,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C,355.26317,[M+H-2H2O]+,20.0,test,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C +549988,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C,373.27373,[M+H-H2O]+,20.0,test,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C +549989,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C,373.27373,[M+H-H2O]+,20.0,test,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C +549990,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C,373.27373,[M+H-H2O]+,60.0,test,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C +549991,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C,373.27373,[M+H-H2O]+,15.0,test,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C +549992,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C,373.27373,[M+H-H2O]+,20.0,test,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C +549993,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C,408.31083,[M+NH4]+,20.0,test,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C +549994,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C,408.31083,[M+NH4]+,20.0,test,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C +549995,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C,408.31083,[M+NH4]+,60.0,test,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C +549996,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C,408.31083,[M+NH4]+,15.0,test,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C +549997,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C,408.31083,[M+NH4]+,20.0,test,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C +549998,COC1=C(OC)[C@H](O)[C@H](C/C=C(\C)CC/C=C(\C)CCC=C(C)C)[C@@H](C)C1=O,373.27373,[M+H-H2O]+,20.0,test,COC1=C(OC)[C@H](O)[C@H](C/C=C(\C)CC/C=C(\C)CCC=C(C)C)[C@@H](C)C1=O +549999,COC1=C(OC)[C@H](O)[C@H](C/C=C(\C)CC/C=C(\C)CCC=C(C)C)[C@@H](C)C1=O,373.27373,[M+H-H2O]+,20.0,test,COC1=C(OC)[C@H](O)[C@H](C/C=C(\C)CC/C=C(\C)CCC=C(C)C)[C@@H](C)C1=O +550000,COC1=C(OC)[C@H](O)[C@H](C/C=C(\C)CC/C=C(\C)CCC=C(C)C)[C@@H](C)C1=O,373.27373,[M+H-H2O]+,60.0,test,COC1=C(OC)[C@H](O)[C@H](C/C=C(\C)CC/C=C(\C)CCC=C(C)C)[C@@H](C)C1=O +550001,COC1=C(OC)[C@H](O)[C@H](C/C=C(\C)CC/C=C(\C)CCC=C(C)C)[C@@H](C)C1=O,373.27373,[M+H-H2O]+,30.0,test,COC1=C(OC)[C@H](O)[C@H](C/C=C(\C)CC/C=C(\C)CCC=C(C)C)[C@@H](C)C1=O +550002,COC1=C(OC)[C@H](O)[C@H](C/C=C(\C)CC/C=C(\C)CCC=C(C)C)[C@@H](C)C1=O,373.27373,[M+H-H2O]+,20.0,test,COC1=C(OC)[C@H](O)[C@H](C/C=C(\C)CC/C=C(\C)CCC=C(C)C)[C@@H](C)C1=O +550003,COC1=C(OC)[C@H](O)[C@H](C/C=C(\C)CC/C=C(\C)CCC=C(C)C)[C@@H](C)C1=O,391.28429,[M+H]+,20.0,test,COC1=C(OC)[C@H](O)[C@H](C/C=C(\C)CC/C=C(\C)CCC=C(C)C)[C@@H](C)C1=O +550004,COC1=C(OC)[C@H](O)[C@H](C/C=C(\C)CC/C=C(\C)CCC=C(C)C)[C@@H](C)C1=O,391.28429,[M+H]+,20.0,test,COC1=C(OC)[C@H](O)[C@H](C/C=C(\C)CC/C=C(\C)CCC=C(C)C)[C@@H](C)C1=O +550005,COC1=C(OC)[C@H](O)[C@H](C/C=C(\C)CC/C=C(\C)CCC=C(C)C)[C@@H](C)C1=O,391.28429,[M+H]+,60.0,test,COC1=C(OC)[C@H](O)[C@H](C/C=C(\C)CC/C=C(\C)CCC=C(C)C)[C@@H](C)C1=O +550006,COC1=C(OC)[C@H](O)[C@H](C/C=C(\C)CC/C=C(\C)CCC=C(C)C)[C@@H](C)C1=O,391.28429,[M+H]+,15.0,test,COC1=C(OC)[C@H](O)[C@H](C/C=C(\C)CC/C=C(\C)CCC=C(C)C)[C@@H](C)C1=O +550007,COC1=C(OC)[C@H](O)[C@H](C/C=C(\C)CC/C=C(\C)CCC=C(C)C)[C@@H](C)C1=O,391.28429,[M+H]+,20.0,test,COC1=C(OC)[C@H](O)[C@H](C/C=C(\C)CC/C=C(\C)CCC=C(C)C)[C@@H](C)C1=O +550008,COC1=C(OC)[C@H](O)[C@H](C/C=C(\C)CC/C=C(\C)CCC=C(C)C)[C@@H](C)C1=O,391.28429,[M+H]+,20.0,test,COC1=C(OC)[C@H](O)[C@H](C/C=C(\C)CC/C=C(\C)CCC=C(C)C)[C@@H](C)C1=O +550009,COC1=C(OC)[C@H](O)[C@H](C/C=C(\C)CC/C=C(\C)CCC=C(C)C)[C@@H](C)C1=O,391.28429,[M+H]+,15.0,test,COC1=C(OC)[C@H](O)[C@H](C/C=C(\C)CC/C=C(\C)CCC=C(C)C)[C@@H](C)C1=O +550010,COC1=C(OC)[C@H](O)[C@H](C/C=C(\C)CC/C=C(\C)CCC=C(C)C)[C@@H](C)C1=O,391.28429,[M+H]+,60.0,test,COC1=C(OC)[C@H](O)[C@H](C/C=C(\C)CC/C=C(\C)CCC=C(C)C)[C@@H](C)C1=O +550011,CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC,391.28429,[M+H]+,20.0,test,CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC +550012,CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC,391.28429,[M+H]+,20.0,test,CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC +550013,CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC,391.28429,[M+H]+,60.0,test,CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC +550014,CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC,391.28429,[M+H]+,15.0,test,CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC +550015,CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC,391.28429,[M+H]+,20.0,test,CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC +550016,CCN1CC2(COC)CCC(O)C34C5CC6C(OC)CC(O)(C5C6O)C(C(OC)C23)C14,438.28501,[M+H]+,20.0,test,CCN1CC2(COC)CCC(O)C34C5CC6C(OC)CC(O)(C5C6O)C(C(OC)C23)C14 +550017,CCN1CC2(COC)CCC(O)C34C5CC6C(OC)CC(O)(C5C6O)C(C(OC)C23)C14,438.28501,[M+H]+,20.0,test,CCN1CC2(COC)CCC(O)C34C5CC6C(OC)CC(O)(C5C6O)C(C(OC)C23)C14 +550018,CCN1CC2(COC)CCC(O)C34C5CC6C(OC)CC(O)(C5C6O)C(C(OC)C23)C14,438.28501,[M+H]+,60.0,test,CCN1CC2(COC)CCC(O)C34C5CC6C(OC)CC(O)(C5C6O)C(C(OC)C23)C14 +550019,CCN1CC2(COC)CCC(O)C34C5CC6C(OC)CC(O)(C5C6O)C(C(OC)C23)C14,438.28501,[M+H]+,20.0,test,CCN1CC2(COC)CCC(O)C34C5CC6C(OC)CC(O)(C5C6O)C(C(OC)C23)C14 +550020,CCN1CC2(COC)CCC(O)C34C5CC6C(OC)CC(O)(C5C6O)C(C(OC)C23)C14,438.28501,[M+H]+,60.0,test,CCN1CC2(COC)CCC(O)C34C5CC6C(OC)CC(O)(C5C6O)C(C(OC)C23)C14 +550021,CCN1CC2(COC)CCC(O)C34C5CC6C(OC)CC(O)(C5C6O)C(C(OC)C23)C14,438.28501,[M+H]+,20.0,test,CCN1CC2(COC)CCC(O)C34C5CC6C(OC)CC(O)(C5C6O)C(C(OC)C23)C14 +550022,CCN1CC2(COC)CCC(O)C34C5CC6C(OC)CC(O)(C5C6O)C(C(OC)C23)C14,438.28501,[M+H]+,20.0,test,CCN1CC2(COC)CCC(O)C34C5CC6C(OC)CC(O)(C5C6O)C(C(OC)C23)C14 +550023,CCN1CC2(COC)CCC(O)C34C5CC6C(OC)CC(O)(C5C6O)C(C(OC)C23)C14,438.28501,[M+H]+,20.0,test,CCN1CC2(COC)CCC(O)C34C5CC6C(OC)CC(O)(C5C6O)C(C(OC)C23)C14 +550024,CCN1CC2(COC)CCC(O)C34C5CC6C(OC)CC(O)(C5C6O)C(C(OC)C23)C14,438.28501,[M+H]+,60.0,test,CCN1CC2(COC)CCC(O)C34C5CC6C(OC)CC(O)(C5C6O)C(C(OC)C23)C14 +550025,CCN1CC2(COC)CCC(O)C34C5CC6C(OC)CC(O)(C5C6O)C(C(OC)C23)C14,438.28501,[M+H]+,20.0,test,CCN1CC2(COC)CCC(O)C34C5CC6C(OC)CC(O)(C5C6O)C(C(OC)C23)C14 +550026,CCN1CC2(COC)CCC(O)C34C5CC6C(OC)CC(O)(C5C6O)C(C(OC)C23)C14,438.28501,[M+H]+,20.0,test,CCN1CC2(COC)CCC(O)C34C5CC6C(OC)CC(O)(C5C6O)C(C(OC)C23)C14 +550027,CCN1CC2(COC)CCC(O)C34C5CC6C(OC)CC(O)(C5C6O)C(C(OC)C23)C14,438.28501,[M+H]+,60.0,test,CCN1CC2(COC)CCC(O)C34C5CC6C(OC)CC(O)(C5C6O)C(C(OC)C23)C14 +550028,COC[C@@]12CC[C@H](OC)[C@]34C([C@H]([C@H](OC)[C@H]13)[C@]1(O)[C@H]3[C@@H](O)[C@](O)(C[C@H]34)[C@@H](OC)[C@@H]1O)N(C)C2,514.26577,[M+FA]-,20.0,test,COC[C@@]12CC[C@H](OC)[C@]34C([C@H]([C@H](OC)[C@H]13)[C@]1(O)[C@H]3[C@@H](O)[C@](O)(C[C@H]34)[C@@H](OC)[C@@H]1O)N(C)C2 +550029,COC[C@@]12CC[C@H](OC)[C@]34C([C@H]([C@H](OC)[C@H]13)[C@]1(O)[C@H]3[C@@H](O)[C@](O)(C[C@H]34)[C@@H](OC)[C@@H]1O)N(C)C2,514.26577,[M+FA]-,60.0,test,COC[C@@]12CC[C@H](OC)[C@]34C([C@H]([C@H](OC)[C@H]13)[C@]1(O)[C@H]3[C@@H](O)[C@](O)(C[C@H]34)[C@@H](OC)[C@@H]1O)N(C)C2 +550030,COC[C@@]12CC[C@H](OC)[C@]34C([C@H]([C@H](OC)[C@H]13)[C@]1(O)[C@H]3[C@@H](O)[C@](O)(C[C@H]34)[C@@H](OC)[C@@H]1O)N(C)C2,514.26577,[M+FA]-,30.0,test,COC[C@@]12CC[C@H](OC)[C@]34C([C@H]([C@H](OC)[C@H]13)[C@]1(O)[C@H]3[C@@H](O)[C@](O)(C[C@H]34)[C@@H](OC)[C@@H]1O)N(C)C2 +550031,COC[C@@]12CC[C@H](OC)[C@]34C([C@H]([C@H](OC)[C@H]13)[C@]1(O)[C@H]3[C@@H](O)[C@](O)(C[C@H]34)[C@@H](OC)[C@@H]1O)N(C)C2,514.26577,[M+FA]-,20.0,test,COC[C@@]12CC[C@H](OC)[C@]34C([C@H]([C@H](OC)[C@H]13)[C@]1(O)[C@H]3[C@@H](O)[C@](O)(C[C@H]34)[C@@H](OC)[C@@H]1O)N(C)C2 +550032,COC[C@@]12CC[C@H](OC)[C@]34C([C@H]([C@H](OC)[C@H]13)[C@]1(O)[C@H]3[C@@H](O)[C@](O)(C[C@H]34)[C@@H](OC)[C@@H]1O)N(C)C2,470.27484,[M+H]+,20.0,test,COC[C@@]12CC[C@H](OC)[C@]34C([C@H]([C@H](OC)[C@H]13)[C@]1(O)[C@H]3[C@@H](O)[C@](O)(C[C@H]34)[C@@H](OC)[C@@H]1O)N(C)C2 +550033,COC[C@@]12CC[C@H](OC)[C@]34C([C@H]([C@H](OC)[C@H]13)[C@]1(O)[C@H]3[C@@H](O)[C@](O)(C[C@H]34)[C@@H](OC)[C@@H]1O)N(C)C2,470.27484,[M+H]+,20.0,test,COC[C@@]12CC[C@H](OC)[C@]34C([C@H]([C@H](OC)[C@H]13)[C@]1(O)[C@H]3[C@@H](O)[C@](O)(C[C@H]34)[C@@H](OC)[C@@H]1O)N(C)C2 +550034,COC[C@@]12CC[C@H](OC)[C@]34C([C@H]([C@H](OC)[C@H]13)[C@]1(O)[C@H]3[C@@H](O)[C@](O)(C[C@H]34)[C@@H](OC)[C@@H]1O)N(C)C2,470.27484,[M+H]+,60.0,test,COC[C@@]12CC[C@H](OC)[C@]34C([C@H]([C@H](OC)[C@H]13)[C@]1(O)[C@H]3[C@@H](O)[C@](O)(C[C@H]34)[C@@H](OC)[C@@H]1O)N(C)C2 +550035,COC[C@@]12CC[C@H](OC)[C@]34C([C@H]([C@H](OC)[C@H]13)[C@]1(O)[C@H]3[C@@H](O)[C@](O)(C[C@H]34)[C@@H](OC)[C@@H]1O)N(C)C2,470.27484,[M+H]+,20.0,test,COC[C@@]12CC[C@H](OC)[C@]34C([C@H]([C@H](OC)[C@H]13)[C@]1(O)[C@H]3[C@@H](O)[C@](O)(C[C@H]34)[C@@H](OC)[C@@H]1O)N(C)C2 +550036,COC[C@@]12CC[C@H](OC)[C@]34C([C@H]([C@H](OC)[C@H]13)[C@]1(O)[C@H]3[C@@H](O)[C@](O)(C[C@H]34)[C@@H](OC)[C@@H]1O)N(C)C2,470.27484,[M+H]+,60.0,test,COC[C@@]12CC[C@H](OC)[C@]34C([C@H]([C@H](OC)[C@H]13)[C@]1(O)[C@H]3[C@@H](O)[C@](O)(C[C@H]34)[C@@H](OC)[C@@H]1O)N(C)C2 +550037,COC[C@@]12CC[C@H](OC)[C@]34C([C@H]([C@H](OC)[C@H]13)[C@]1(O)[C@H]3[C@@H](O)[C@](O)(C[C@H]34)[C@@H](OC)[C@@H]1O)N(C)C2,470.27484,[M+H]+,20.0,test,COC[C@@]12CC[C@H](OC)[C@]34C([C@H]([C@H](OC)[C@H]13)[C@]1(O)[C@H]3[C@@H](O)[C@](O)(C[C@H]34)[C@@H](OC)[C@@H]1O)N(C)C2 +550038,C[C@H](/C=C/[C@@]1(O)[C@H](C)CC(=O)CC1(C)C)O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,565.25018,[M+FA]-,20.0,test,C[C@H](/C=C/[C@@]1(O)[C@H](C)CC(=O)CC1(C)C)O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +550039,C[C@H](/C=C/[C@@]1(O)[C@H](C)CC(=O)CC1(C)C)O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,565.25018,[M+FA]-,20.0,test,C[C@H](/C=C/[C@@]1(O)[C@H](C)CC(=O)CC1(C)C)O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +550040,C[C@H](/C=C/[C@@]1(O)[C@H](C)CC(=O)CC1(C)C)O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,565.25018,[M+FA]-,60.0,test,C[C@H](/C=C/[C@@]1(O)[C@H](C)CC(=O)CC1(C)C)O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +550041,C[C@H](/C=C/[C@@]1(O)[C@H](C)CC(=O)CC1(C)C)O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,565.25018,[M+FA]-,20.0,test,C[C@H](/C=C/[C@@]1(O)[C@H](C)CC(=O)CC1(C)C)O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +550042,C[C@H](/C=C/[C@@]1(O)[C@H](C)CC(=O)CC1(C)C)O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,538.2858,[M+NH4]+,20.0,test,C[C@H](/C=C/[C@@]1(O)[C@H](C)CC(=O)CC1(C)C)O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +550043,C[C@H](/C=C/[C@@]1(O)[C@H](C)CC(=O)CC1(C)C)O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,538.2858,[M+NH4]+,20.0,test,C[C@H](/C=C/[C@@]1(O)[C@H](C)CC(=O)CC1(C)C)O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +550044,C[C@H](/C=C/[C@@]1(O)[C@H](C)CC(=O)CC1(C)C)O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,538.2858,[M+NH4]+,60.0,test,C[C@H](/C=C/[C@@]1(O)[C@H](C)CC(=O)CC1(C)C)O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +550045,C[C@H](/C=C/[C@@]1(O)[C@H](C)CC(=O)CC1(C)C)O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,538.2858,[M+NH4]+,15.0,test,C[C@H](/C=C/[C@@]1(O)[C@H](C)CC(=O)CC1(C)C)O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +550046,C[C@H](/C=C/[C@@]1(O)[C@H](C)CC(=O)CC1(C)C)O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,538.2858,[M+NH4]+,20.0,test,C[C@H](/C=C/[C@@]1(O)[C@H](C)CC(=O)CC1(C)C)O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +550047,Fc1ccccc1-c1nc2cn(Cc3nnc(-c4c(C(F)(F)F)cc(C(F)(F)F)cc4)cc3)ccc-2n1,516.10647,[M-H]-,20.0,test,Fc1ccccc1-c1nc2ccn(Cc3ccc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)nn3)cc-2n1 +550048,Fc1ccccc1-c1nc2cn(Cc3nnc(-c4c(C(F)(F)F)cc(C(F)(F)F)cc4)cc3)ccc-2n1,516.10647,[M-H]-,20.0,test,Fc1ccccc1-c1nc2ccn(Cc3ccc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)nn3)cc-2n1 +550049,Fc1ccccc1-c1nc2cn(Cc3nnc(-c4c(C(F)(F)F)cc(C(F)(F)F)cc4)cc3)ccc-2n1,516.10647,[M-H]-,60.0,test,Fc1ccccc1-c1nc2ccn(Cc3ccc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)nn3)cc-2n1 +550050,Fc1ccccc1-c1nc2cn(Cc3nnc(-c4c(C(F)(F)F)cc(C(F)(F)F)cc4)cc3)ccc-2n1,516.10647,[M-H]-,20.0,test,Fc1ccccc1-c1nc2ccn(Cc3ccc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)nn3)cc-2n1 +550051,Fc1ccccc1-c1nc2cn(Cc3nnc(-c4c(C(F)(F)F)cc(C(F)(F)F)cc4)cc3)ccc-2n1,516.10647,[M-H]-,60.0,test,Fc1ccccc1-c1nc2ccn(Cc3ccc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)nn3)cc-2n1 +550052,Fc1ccccc1-c1nc2cn(Cc3nnc(-c4c(C(F)(F)F)cc(C(F)(F)F)cc4)cc3)ccc-2n1,562.11195,[M+FA]-,20.0,test,Fc1ccccc1-c1nc2ccn(Cc3ccc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)nn3)cc-2n1 +550053,Fc1ccccc1-c1nc2cn(Cc3nnc(-c4c(C(F)(F)F)cc(C(F)(F)F)cc4)cc3)ccc-2n1,562.11195,[M+FA]-,20.0,test,Fc1ccccc1-c1nc2ccn(Cc3ccc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)nn3)cc-2n1 +550054,Fc1ccccc1-c1nc2cn(Cc3nnc(-c4c(C(F)(F)F)cc(C(F)(F)F)cc4)cc3)ccc-2n1,562.11195,[M+FA]-,60.0,test,Fc1ccccc1-c1nc2ccn(Cc3ccc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)nn3)cc-2n1 +550055,Fc1ccccc1-c1nc2cn(Cc3nnc(-c4c(C(F)(F)F)cc(C(F)(F)F)cc4)cc3)ccc-2n1,562.11195,[M+FA]-,20.0,test,Fc1ccccc1-c1nc2ccn(Cc3ccc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)nn3)cc-2n1 +550056,Fc1ccccc1-c1nc2cn(Cc3nnc(-c4c(C(F)(F)F)cc(C(F)(F)F)cc4)cc3)ccc-2n1,562.11195,[M+FA]-,60.0,test,Fc1ccccc1-c1nc2ccn(Cc3ccc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)nn3)cc-2n1 +550057,Fc1ccccc1-c1nc2cn(Cc3nnc(-c4c(C(F)(F)F)cc(C(F)(F)F)cc4)cc3)ccc-2n1,518.12102,[M+H]+,20.0,test,Fc1ccccc1-c1nc2ccn(Cc3ccc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)nn3)cc-2n1 +550058,Fc1ccccc1-c1nc2cn(Cc3nnc(-c4c(C(F)(F)F)cc(C(F)(F)F)cc4)cc3)ccc-2n1,518.12102,[M+H]+,20.0,test,Fc1ccccc1-c1nc2ccn(Cc3ccc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)nn3)cc-2n1 +550059,Fc1ccccc1-c1nc2cn(Cc3nnc(-c4c(C(F)(F)F)cc(C(F)(F)F)cc4)cc3)ccc-2n1,518.12102,[M+H]+,60.0,test,Fc1ccccc1-c1nc2ccn(Cc3ccc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)nn3)cc-2n1 +550060,Fc1ccccc1-c1nc2cn(Cc3nnc(-c4c(C(F)(F)F)cc(C(F)(F)F)cc4)cc3)ccc-2n1,518.12102,[M+H]+,20.0,test,Fc1ccccc1-c1nc2ccn(Cc3ccc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)nn3)cc-2n1 +550061,Fc1ccccc1-c1nc2cn(Cc3nnc(-c4c(C(F)(F)F)cc(C(F)(F)F)cc4)cc3)ccc-2n1,518.12102,[M+H]+,60.0,test,Fc1ccccc1-c1nc2ccn(Cc3ccc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)nn3)cc-2n1 +550062,Fc1ccccc1-c1nc2cn(Cc3nnc(-c4c(C(F)(F)F)cc(C(F)(F)F)cc4)cc3)ccc-2n1,518.12102,[M+H]+,20.0,test,Fc1ccccc1-c1nc2ccn(Cc3ccc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)nn3)cc-2n1 +550063,CC(F)(F)c1c(-c2c(Oc3ccc(/C=C/C(=O)O)cc3)c3c(cc(O)cc3)s2)ccc(F)c1,469.07269,[M-H]-,20.0,test,CC(F)(F)c1cc(F)ccc1-c1sc2cc(O)ccc2c1Oc1ccc(/C=C/C(=O)O)cc1 +550064,CC(F)(F)c1c(-c2c(Oc3ccc(/C=C/C(=O)O)cc3)c3c(cc(O)cc3)s2)ccc(F)c1,469.07269,[M-H]-,20.0,test,CC(F)(F)c1cc(F)ccc1-c1sc2cc(O)ccc2c1Oc1ccc(/C=C/C(=O)O)cc1 +550065,CC(F)(F)c1c(-c2c(Oc3ccc(/C=C/C(=O)O)cc3)c3c(cc(O)cc3)s2)ccc(F)c1,469.07269,[M-H]-,60.0,test,CC(F)(F)c1cc(F)ccc1-c1sc2cc(O)ccc2c1Oc1ccc(/C=C/C(=O)O)cc1 +550066,CC(F)(F)c1c(-c2c(Oc3ccc(/C=C/C(=O)O)cc3)c3c(cc(O)cc3)s2)ccc(F)c1,469.07269,[M-H]-,20.0,test,CC(F)(F)c1cc(F)ccc1-c1sc2cc(O)ccc2c1Oc1ccc(/C=C/C(=O)O)cc1 +550067,CC(F)(F)c1c(-c2c(Oc3ccc(/C=C/C(=O)O)cc3)c3c(cc(O)cc3)s2)ccc(F)c1,469.07269,[M-H]-,45.0,test,CC(F)(F)c1cc(F)ccc1-c1sc2cc(O)ccc2c1Oc1ccc(/C=C/C(=O)O)cc1 +550068,O=c1c2ccccc2oc2nc(-c3ccccc3F)n(CCc3ccccc3)c(=O)c12,413.1296,[M+H]+,20.0,test,O=c1c2ccccc2oc2nc(-c3ccccc3F)n(CCc3ccccc3)c(=O)c12 +550069,O=c1c2ccccc2oc2nc(-c3ccccc3F)n(CCc3ccccc3)c(=O)c12,413.1296,[M+H]+,20.0,test,O=c1c2ccccc2oc2nc(-c3ccccc3F)n(CCc3ccccc3)c(=O)c12 +550070,O=c1c2ccccc2oc2nc(-c3ccccc3F)n(CCc3ccccc3)c(=O)c12,413.1296,[M+H]+,30.0,test,O=c1c2ccccc2oc2nc(-c3ccccc3F)n(CCc3ccccc3)c(=O)c12 +550071,O=c1c2ccccc2oc2nc(-c3ccccc3F)n(CCc3ccccc3)c(=O)c12,413.1296,[M+H]+,60.0,test,O=c1c2ccccc2oc2nc(-c3ccccc3F)n(CCc3ccccc3)c(=O)c12 +550072,O=c1c2ccccc2oc2nc(-c3ccccc3F)n(CCc3ccccc3)c(=O)c12,413.1296,[M+H]+,15.0,test,O=c1c2ccccc2oc2nc(-c3ccccc3F)n(CCc3ccccc3)c(=O)c12 +550073,O=c1c2ccccc2oc2nc(-c3ccccc3F)n(CCc3ccccc3)c(=O)c12,413.1296,[M+H]+,20.0,test,O=c1c2ccccc2oc2nc(-c3ccccc3F)n(CCc3ccccc3)c(=O)c12 +550074,O=c1c2ccccc2oc2nc(-c3ccccc3F)n(CCc3ccccc3)c(=O)c12,413.1296,[M+H]+,60.0,test,O=c1c2ccccc2oc2nc(-c3ccccc3F)n(CCc3ccccc3)c(=O)c12 +550075,O=c1c2ccccc2oc2nc(-c3ccccc3F)n(CCc3ccccc3)c(=O)c12,413.1296,[M+H]+,20.0,test,O=c1c2ccccc2oc2nc(-c3ccccc3F)n(CCc3ccccc3)c(=O)c12 +550076,O=c1c2ccccc2oc2nc(-c3ccccc3F)n(CCc3ccccc3)c(=O)c12,435.11154,[M+Na]+,45.0,test,O=c1c2ccccc2oc2nc(-c3ccccc3F)n(CCc3ccccc3)c(=O)c12 +550077,Cc1ccc(-c2n[nH]c3c2C(c2cc(O)ccc2)N(c2ccc(C(=O)O)cc2)C3=O)cc1,424.13028,[M-H]-,20.0,test,Cc1ccc(-c2n[nH]c3c2C(c2cccc(O)c2)N(c2ccc(C(=O)O)cc2)C3=O)cc1 +550078,Cc1ccc(-c2n[nH]c3c2C(c2cc(O)ccc2)N(c2ccc(C(=O)O)cc2)C3=O)cc1,424.13028,[M-H]-,20.0,test,Cc1ccc(-c2n[nH]c3c2C(c2cccc(O)c2)N(c2ccc(C(=O)O)cc2)C3=O)cc1 +550079,Cc1ccc(-c2n[nH]c3c2C(c2cc(O)ccc2)N(c2ccc(C(=O)O)cc2)C3=O)cc1,424.13028,[M-H]-,60.0,test,Cc1ccc(-c2n[nH]c3c2C(c2cccc(O)c2)N(c2ccc(C(=O)O)cc2)C3=O)cc1 +550080,Cc1ccc(-c2n[nH]c3c2C(c2cc(O)ccc2)N(c2ccc(C(=O)O)cc2)C3=O)cc1,424.13028,[M-H]-,20.0,test,Cc1ccc(-c2n[nH]c3c2C(c2cccc(O)c2)N(c2ccc(C(=O)O)cc2)C3=O)cc1 +550081,Cc1ccc(-c2n[nH]c3c2C(c2cc(O)ccc2)N(c2ccc(C(=O)O)cc2)C3=O)cc1,424.13028,[M-H]-,45.0,test,Cc1ccc(-c2n[nH]c3c2C(c2cccc(O)c2)N(c2ccc(C(=O)O)cc2)C3=O)cc1 +550082,Cc1ccc(-c2n[nH]c3c2C(c2cc(O)ccc2)N(c2ccc(C(=O)O)cc2)C3=O)cc1,424.13028,[M-H]-,60.0,test,Cc1ccc(-c2n[nH]c3c2C(c2cccc(O)c2)N(c2ccc(C(=O)O)cc2)C3=O)cc1 +550083,Cc1ccc(-c2n[nH]c3c2C(c2cc(O)ccc2)N(c2ccc(C(=O)O)cc2)C3=O)cc1,424.13028,[M-H]-,20.0,test,Cc1ccc(-c2n[nH]c3c2C(c2cccc(O)c2)N(c2ccc(C(=O)O)cc2)C3=O)cc1 +550084,Cc1ccc(-c2n[nH]c3c2C(c2cc(O)ccc2)N(c2ccc(C(=O)O)cc2)C3=O)cc1,424.13028,[M-H]-,45.0,test,Cc1ccc(-c2n[nH]c3c2C(c2cccc(O)c2)N(c2ccc(C(=O)O)cc2)C3=O)cc1 +550085,Cc1ccc(-c2n[nH]c3c2C(c2cc(O)ccc2)N(c2ccc(C(=O)O)cc2)C3=O)cc1,426.14483,[M+H]+,20.0,test,Cc1ccc(-c2n[nH]c3c2C(c2cccc(O)c2)N(c2ccc(C(=O)O)cc2)C3=O)cc1 +550086,Cc1ccc(-c2n[nH]c3c2C(c2cc(O)ccc2)N(c2ccc(C(=O)O)cc2)C3=O)cc1,426.14483,[M+H]+,20.0,test,Cc1ccc(-c2n[nH]c3c2C(c2cccc(O)c2)N(c2ccc(C(=O)O)cc2)C3=O)cc1 +550087,Cc1ccc(-c2n[nH]c3c2C(c2cc(O)ccc2)N(c2ccc(C(=O)O)cc2)C3=O)cc1,426.14483,[M+H]+,60.0,test,Cc1ccc(-c2n[nH]c3c2C(c2cccc(O)c2)N(c2ccc(C(=O)O)cc2)C3=O)cc1 +550088,Cc1ccc(-c2n[nH]c3c2C(c2cc(O)ccc2)N(c2ccc(C(=O)O)cc2)C3=O)cc1,426.14483,[M+H]+,15.0,test,Cc1ccc(-c2n[nH]c3c2C(c2cccc(O)c2)N(c2ccc(C(=O)O)cc2)C3=O)cc1 +550089,Cc1ccc(-c2n[nH]c3c2C(c2cc(O)ccc2)N(c2ccc(C(=O)O)cc2)C3=O)cc1,426.14483,[M+H]+,20.0,test,Cc1ccc(-c2n[nH]c3c2C(c2cccc(O)c2)N(c2ccc(C(=O)O)cc2)C3=O)cc1 +550090,Cc1ccc(-c2n[nH]c3c2C(c2cc(O)ccc2)N(c2ccc(C(=O)O)cc2)C3=O)cc1,426.14483,[M+H]+,45.0,test,Cc1ccc(-c2n[nH]c3c2C(c2cccc(O)c2)N(c2ccc(C(=O)O)cc2)C3=O)cc1 +550091,Cc1ccc(-c2n[nH]c3c2C(c2cc(O)ccc2)N(c2ccc(C(=O)O)cc2)C3=O)cc1,426.14483,[M+H]+,60.0,test,Cc1ccc(-c2n[nH]c3c2C(c2cccc(O)c2)N(c2ccc(C(=O)O)cc2)C3=O)cc1 +550092,Cc1ccc(-c2n[nH]c3c2C(c2cc(O)ccc2)N(c2ccc(C(=O)O)cc2)C3=O)cc1,426.14483,[M+H]+,20.0,test,Cc1ccc(-c2n[nH]c3c2C(c2cccc(O)c2)N(c2ccc(C(=O)O)cc2)C3=O)cc1 +550093,CC(C(=O)c1ccc(Cl)cc1)C1(O)C(=O)N(Cc2ccc3c(c2)OCO3)c2ccccc21,494.1012,[M+FA]-,20.0,test,CC(C(=O)c1ccc(Cl)cc1)C1(O)C(=O)N(Cc2ccc3c(c2)OCO3)c2ccccc21 +550094,CC(C(=O)c1ccc(Cl)cc1)C1(O)C(=O)N(Cc2ccc3c(c2)OCO3)c2ccccc21,494.1012,[M+FA]-,20.0,test,CC(C(=O)c1ccc(Cl)cc1)C1(O)C(=O)N(Cc2ccc3c(c2)OCO3)c2ccccc21 +550095,CC(C(=O)c1ccc(Cl)cc1)C1(O)C(=O)N(Cc2ccc3c(c2)OCO3)c2ccccc21,494.1012,[M+FA]-,60.0,test,CC(C(=O)c1ccc(Cl)cc1)C1(O)C(=O)N(Cc2ccc3c(c2)OCO3)c2ccccc21 +550096,CC(C(=O)c1ccc(Cl)cc1)C1(O)C(=O)N(Cc2ccc3c(c2)OCO3)c2ccccc21,494.1012,[M+FA]-,15.0,test,CC(C(=O)c1ccc(Cl)cc1)C1(O)C(=O)N(Cc2ccc3c(c2)OCO3)c2ccccc21 +550097,CC(C(=O)c1ccc(Cl)cc1)C1(O)C(=O)N(Cc2ccc3c(c2)OCO3)c2ccccc21,494.1012,[M+FA]-,20.0,test,CC(C(=O)c1ccc(Cl)cc1)C1(O)C(=O)N(Cc2ccc3c(c2)OCO3)c2ccccc21 +550098,CC(C(=O)c1ccc(Cl)cc1)C1(O)C(=O)N(Cc2ccc3c(c2)OCO3)c2ccccc21,432.09972,[M+H-H2O]+,15.0,test,CC(C(=O)c1ccc(Cl)cc1)C1(O)C(=O)N(Cc2ccc3c(c2)OCO3)c2ccccc21 +550099,CC(C(=O)c1ccc(Cl)cc1)C1(O)C(=O)N(Cc2ccc3c(c2)OCO3)c2ccccc21,432.09972,[M+H-H2O]+,15.0,test,CC(C(=O)c1ccc(Cl)cc1)C1(O)C(=O)N(Cc2ccc3c(c2)OCO3)c2ccccc21 +550100,CC(C(=O)c1ccc(Cl)cc1)C1(O)C(=O)N(Cc2ccc3c(c2)OCO3)c2ccccc21,432.09972,[M+H-H2O]+,20.0,test,CC(C(=O)c1ccc(Cl)cc1)C1(O)C(=O)N(Cc2ccc3c(c2)OCO3)c2ccccc21 +550101,CC(C(=O)c1ccc(Cl)cc1)C1(O)C(=O)N(Cc2ccc3c(c2)OCO3)c2ccccc21,432.09972,[M+H-H2O]+,15.0,test,CC(C(=O)c1ccc(Cl)cc1)C1(O)C(=O)N(Cc2ccc3c(c2)OCO3)c2ccccc21 +550102,CC(C(=O)c1ccc(Cl)cc1)C1(O)C(=O)N(Cc2ccc3c(c2)OCO3)c2ccccc21,450.11028,[M+H]+,20.0,test,CC(C(=O)c1ccc(Cl)cc1)C1(O)C(=O)N(Cc2ccc3c(c2)OCO3)c2ccccc21 +550103,CC(C(=O)c1ccc(Cl)cc1)C1(O)C(=O)N(Cc2ccc3c(c2)OCO3)c2ccccc21,450.11028,[M+H]+,20.0,test,CC(C(=O)c1ccc(Cl)cc1)C1(O)C(=O)N(Cc2ccc3c(c2)OCO3)c2ccccc21 +550104,CC(C(=O)c1ccc(Cl)cc1)C1(O)C(=O)N(Cc2ccc3c(c2)OCO3)c2ccccc21,450.11028,[M+H]+,60.0,test,CC(C(=O)c1ccc(Cl)cc1)C1(O)C(=O)N(Cc2ccc3c(c2)OCO3)c2ccccc21 +550105,CC(C(=O)c1ccc(Cl)cc1)C1(O)C(=O)N(Cc2ccc3c(c2)OCO3)c2ccccc21,450.11028,[M+H]+,15.0,test,CC(C(=O)c1ccc(Cl)cc1)C1(O)C(=O)N(Cc2ccc3c(c2)OCO3)c2ccccc21 +550106,CC(C(=O)c1ccc(Cl)cc1)C1(O)C(=O)N(Cc2ccc3c(c2)OCO3)c2ccccc21,450.11028,[M+H]+,20.0,test,CC(C(=O)c1ccc(Cl)cc1)C1(O)C(=O)N(Cc2ccc3c(c2)OCO3)c2ccccc21 +550107,CN1C(=O)[C@@H](NC(=O)c2cc3ccccc3[nH]2)N=C(c2ccccc2)c2ccccc21,409.1659,[M+H]+,20.0,test,CN1C(=O)[C@@H](NC(=O)c2cc3ccccc3[nH]2)N=C(c2ccccc2)c2ccccc21 +550108,CN1C(=O)[C@@H](NC(=O)c2cc3ccccc3[nH]2)N=C(c2ccccc2)c2ccccc21,409.1659,[M+H]+,20.0,test,CN1C(=O)[C@@H](NC(=O)c2cc3ccccc3[nH]2)N=C(c2ccccc2)c2ccccc21 +550109,CN1C(=O)[C@@H](NC(=O)c2cc3ccccc3[nH]2)N=C(c2ccccc2)c2ccccc21,409.1659,[M+H]+,60.0,test,CN1C(=O)[C@@H](NC(=O)c2cc3ccccc3[nH]2)N=C(c2ccccc2)c2ccccc21 +550110,CN1C(=O)[C@@H](NC(=O)c2cc3ccccc3[nH]2)N=C(c2ccccc2)c2ccccc21,409.1659,[M+H]+,30.0,test,CN1C(=O)[C@@H](NC(=O)c2cc3ccccc3[nH]2)N=C(c2ccccc2)c2ccccc21 +550111,CN1C(=O)[C@@H](NC(=O)c2cc3ccccc3[nH]2)N=C(c2ccccc2)c2ccccc21,409.1659,[M+H]+,20.0,test,CN1C(=O)[C@@H](NC(=O)c2cc3ccccc3[nH]2)N=C(c2ccccc2)c2ccccc21 +550112,N#Cc1ccc(-c2cnc3ccc(-c4ccc(C(=O)N5CCOCC5)cc4)cn23)cc1,409.1659,[M+H]+,20.0,test,N#Cc1ccc(-c2cnc3ccc(-c4ccc(C(=O)N5CCOCC5)cc4)cn23)cc1 +550113,N#Cc1ccc(-c2cnc3ccc(-c4ccc(C(=O)N5CCOCC5)cc4)cn23)cc1,409.1659,[M+H]+,20.0,test,N#Cc1ccc(-c2cnc3ccc(-c4ccc(C(=O)N5CCOCC5)cc4)cn23)cc1 +550114,N#Cc1ccc(-c2cnc3ccc(-c4ccc(C(=O)N5CCOCC5)cc4)cn23)cc1,409.1659,[M+H]+,60.0,test,N#Cc1ccc(-c2cnc3ccc(-c4ccc(C(=O)N5CCOCC5)cc4)cn23)cc1 +550115,N#Cc1ccc(-c2cnc3ccc(-c4ccc(C(=O)N5CCOCC5)cc4)cn23)cc1,409.1659,[M+H]+,20.0,test,N#Cc1ccc(-c2cnc3ccc(-c4ccc(C(=O)N5CCOCC5)cc4)cn23)cc1 +550116,N#Cc1ccc(-c2cnc3ccc(-c4ccc(C(=O)N5CCOCC5)cc4)cn23)cc1,409.1659,[M+H]+,75.0,test,N#Cc1ccc(-c2cnc3ccc(-c4ccc(C(=O)N5CCOCC5)cc4)cn23)cc1 +550117,N#Cc1ccc(-c2cnc3ccc(-c4ccc(C(=O)N5CCOCC5)cc4)cn23)cc1,409.1659,[M+H]+,60.0,test,N#Cc1ccc(-c2cnc3ccc(-c4ccc(C(=O)N5CCOCC5)cc4)cn23)cc1 +550118,N#Cc1ccc(-c2cnc3ccc(-c4ccc(C(=O)N5CCOCC5)cc4)cn23)cc1,409.1659,[M+H]+,20.0,test,N#Cc1ccc(-c2cnc3ccc(-c4ccc(C(=O)N5CCOCC5)cc4)cn23)cc1 +550119,N#Cc1ccc(-c2cnc3ccc(-c4ccc(C(=O)N5CCOCC5)cc4)cn23)cc1,409.1659,[M+H]+,75.0,test,N#Cc1ccc(-c2cnc3ccc(-c4ccc(C(=O)N5CCOCC5)cc4)cn23)cc1 +550120,Cn1cc(C2C(=O)N=C(c3ccccc3)NN2C(=O)c2ccccc2)c2ccccc21,407.15135,[M-H]-,20.0,test,Cn1cc(C2C(=O)N=C(c3ccccc3)NN2C(=O)c2ccccc2)c2ccccc21 +550121,Cn1cc(C2C(=O)N=C(c3ccccc3)NN2C(=O)c2ccccc2)c2ccccc21,407.15135,[M-H]-,20.0,test,Cn1cc(C2C(=O)N=C(c3ccccc3)NN2C(=O)c2ccccc2)c2ccccc21 +550122,Cn1cc(C2C(=O)N=C(c3ccccc3)NN2C(=O)c2ccccc2)c2ccccc21,407.15135,[M-H]-,60.0,test,Cn1cc(C2C(=O)N=C(c3ccccc3)NN2C(=O)c2ccccc2)c2ccccc21 +550123,Cn1cc(C2C(=O)N=C(c3ccccc3)NN2C(=O)c2ccccc2)c2ccccc21,407.15135,[M-H]-,20.0,test,Cn1cc(C2C(=O)N=C(c3ccccc3)NN2C(=O)c2ccccc2)c2ccccc21 +550124,Cn1cc(C2C(=O)N=C(c3ccccc3)NN2C(=O)c2ccccc2)c2ccccc21,407.15135,[M-H]-,45.0,test,Cn1cc(C2C(=O)N=C(c3ccccc3)NN2C(=O)c2ccccc2)c2ccccc21 +550125,Cn1cc(C2C(=O)N=C(c3ccccc3)NN2C(=O)c2ccccc2)c2ccccc21,407.15135,[M-H]-,60.0,test,Cn1cc(C2C(=O)N=C(c3ccccc3)NN2C(=O)c2ccccc2)c2ccccc21 +550126,Cn1cc(C2C(=O)N=C(c3ccccc3)NN2C(=O)c2ccccc2)c2ccccc21,407.15135,[M-H]-,20.0,test,Cn1cc(C2C(=O)N=C(c3ccccc3)NN2C(=O)c2ccccc2)c2ccccc21 +550127,Cn1cc(C2C(=O)N=C(c3ccccc3)NN2C(=O)c2ccccc2)c2ccccc21,407.15135,[M-H]-,45.0,test,Cn1cc(C2C(=O)N=C(c3ccccc3)NN2C(=O)c2ccccc2)c2ccccc21 +550128,Cn1cc(C2C(=O)N=C(c3ccccc3)NN2C(=O)c2ccccc2)c2ccccc21,409.1659,[M+H]+,20.0,test,Cn1cc(C2C(=O)N=C(c3ccccc3)NN2C(=O)c2ccccc2)c2ccccc21 +550129,Cn1cc(C2C(=O)N=C(c3ccccc3)NN2C(=O)c2ccccc2)c2ccccc21,409.1659,[M+H]+,20.0,test,Cn1cc(C2C(=O)N=C(c3ccccc3)NN2C(=O)c2ccccc2)c2ccccc21 +550130,Cn1cc(C2C(=O)N=C(c3ccccc3)NN2C(=O)c2ccccc2)c2ccccc21,409.1659,[M+H]+,60.0,test,Cn1cc(C2C(=O)N=C(c3ccccc3)NN2C(=O)c2ccccc2)c2ccccc21 +550131,Cn1cc(C2C(=O)N=C(c3ccccc3)NN2C(=O)c2ccccc2)c2ccccc21,409.1659,[M+H]+,15.0,test,Cn1cc(C2C(=O)N=C(c3ccccc3)NN2C(=O)c2ccccc2)c2ccccc21 +550132,Cn1cc(C2C(=O)N=C(c3ccccc3)NN2C(=O)c2ccccc2)c2ccccc21,409.1659,[M+H]+,20.0,test,Cn1cc(C2C(=O)N=C(c3ccccc3)NN2C(=O)c2ccccc2)c2ccccc21 +550133,Cn1cc(C2C(=O)N=C(c3ccccc3)NN2C(=O)c2ccccc2)c2ccccc21,409.1659,[M+H]+,60.0,test,Cn1cc(C2C(=O)N=C(c3ccccc3)NN2C(=O)c2ccccc2)c2ccccc21 +550134,Cn1cc(C2C(=O)N=C(c3ccccc3)NN2C(=O)c2ccccc2)c2ccccc21,409.1659,[M+H]+,15.0,test,Cn1cc(C2C(=O)N=C(c3ccccc3)NN2C(=O)c2ccccc2)c2ccccc21 +550135,Cn1cc(C2C(=O)N=C(c3ccccc3)NN2C(=O)c2ccccc2)c2ccccc21,409.1659,[M+H]+,20.0,test,Cn1cc(C2C(=O)N=C(c3ccccc3)NN2C(=O)c2ccccc2)c2ccccc21 +550136,CCOc1ccc(-n2nc3c(=O)[nH]nc(-c4ccccc4)c3c2-c2ccccc2)cc1,409.1659,[M+H]+,20.0,test,CCOc1ccc(-n2nc3c(=O)[nH]nc(-c4ccccc4)c3c2-c2ccccc2)cc1 +550137,CCOc1ccc(-n2nc3c(=O)[nH]nc(-c4ccccc4)c3c2-c2ccccc2)cc1,409.1659,[M+H]+,20.0,test,CCOc1ccc(-n2nc3c(=O)[nH]nc(-c4ccccc4)c3c2-c2ccccc2)cc1 +550138,CCOc1ccc(-n2nc3c(=O)[nH]nc(-c4ccccc4)c3c2-c2ccccc2)cc1,409.1659,[M+H]+,60.0,test,CCOc1ccc(-n2nc3c(=O)[nH]nc(-c4ccccc4)c3c2-c2ccccc2)cc1 +550139,CCOc1ccc(-n2nc3c(=O)[nH]nc(-c4ccccc4)c3c2-c2ccccc2)cc1,409.1659,[M+H]+,20.0,test,CCOc1ccc(-n2nc3c(=O)[nH]nc(-c4ccccc4)c3c2-c2ccccc2)cc1 +550140,CCOc1ccc(-n2nc3c(=O)[nH]nc(-c4ccccc4)c3c2-c2ccccc2)cc1,409.1659,[M+H]+,60.0,test,CCOc1ccc(-n2nc3c(=O)[nH]nc(-c4ccccc4)c3c2-c2ccccc2)cc1 +550141,CCOc1ccc(-n2nc3c(=O)[nH]nc(-c4ccccc4)c3c2-c2ccccc2)cc1,409.1659,[M+H]+,20.0,test,CCOc1ccc(-n2nc3c(=O)[nH]nc(-c4ccccc4)c3c2-c2ccccc2)cc1 +550142,CN1CC(c2ccc(Cl)cc2)[C@H](C(=O)c2ccccc2)[C@]12C(=O)Nc1ccccc12,415.12188,[M-H]-,20.0,test,CN1CC(c2ccc(Cl)cc2)[C@H](C(=O)c2ccccc2)[C@]12C(=O)Nc1ccccc12 +550143,CN1CC(c2ccc(Cl)cc2)[C@H](C(=O)c2ccccc2)[C@]12C(=O)Nc1ccccc12,415.12188,[M-H]-,20.0,test,CN1CC(c2ccc(Cl)cc2)[C@H](C(=O)c2ccccc2)[C@]12C(=O)Nc1ccccc12 +550144,CN1CC(c2ccc(Cl)cc2)[C@H](C(=O)c2ccccc2)[C@]12C(=O)Nc1ccccc12,415.12188,[M-H]-,60.0,test,CN1CC(c2ccc(Cl)cc2)[C@H](C(=O)c2ccccc2)[C@]12C(=O)Nc1ccccc12 +550145,CN1CC(c2ccc(Cl)cc2)[C@H](C(=O)c2ccccc2)[C@]12C(=O)Nc1ccccc12,415.12188,[M-H]-,30.0,test,CN1CC(c2ccc(Cl)cc2)[C@H](C(=O)c2ccccc2)[C@]12C(=O)Nc1ccccc12 +550146,CN1CC(c2ccc(Cl)cc2)[C@H](C(=O)c2ccccc2)[C@]12C(=O)Nc1ccccc12,415.12188,[M-H]-,20.0,test,CN1CC(c2ccc(Cl)cc2)[C@H](C(=O)c2ccccc2)[C@]12C(=O)Nc1ccccc12 +550147,CN1CC(c2ccc(Cl)cc2)[C@H](C(=O)c2ccccc2)[C@]12C(=O)Nc1ccccc12,417.13643,[M+H]+,20.0,test,CN1CC(c2ccc(Cl)cc2)[C@H](C(=O)c2ccccc2)[C@]12C(=O)Nc1ccccc12 +550148,CN1CC(c2ccc(Cl)cc2)[C@H](C(=O)c2ccccc2)[C@]12C(=O)Nc1ccccc12,417.13643,[M+H]+,20.0,test,CN1CC(c2ccc(Cl)cc2)[C@H](C(=O)c2ccccc2)[C@]12C(=O)Nc1ccccc12 +550149,CN1CC(c2ccc(Cl)cc2)[C@H](C(=O)c2ccccc2)[C@]12C(=O)Nc1ccccc12,417.13643,[M+H]+,60.0,test,CN1CC(c2ccc(Cl)cc2)[C@H](C(=O)c2ccccc2)[C@]12C(=O)Nc1ccccc12 +550150,CN1CC(c2ccc(Cl)cc2)[C@H](C(=O)c2ccccc2)[C@]12C(=O)Nc1ccccc12,417.13643,[M+H]+,30.0,test,CN1CC(c2ccc(Cl)cc2)[C@H](C(=O)c2ccccc2)[C@]12C(=O)Nc1ccccc12 +550151,CN1CC(c2ccc(Cl)cc2)[C@H](C(=O)c2ccccc2)[C@]12C(=O)Nc1ccccc12,417.13643,[M+H]+,20.0,test,CN1CC(c2ccc(Cl)cc2)[C@H](C(=O)c2ccccc2)[C@]12C(=O)Nc1ccccc12 +550152,CN1CC(c2ccc(Cl)cc2)[C@H](C(=O)c2ccccc2)[C@]12C(=O)Nc1ccccc12,417.13643,[M+H]+,60.0,test,CN1CC(c2ccc(Cl)cc2)[C@H](C(=O)c2ccccc2)[C@]12C(=O)Nc1ccccc12 +550153,CN1CC(c2ccc(Cl)cc2)[C@H](C(=O)c2ccccc2)[C@]12C(=O)Nc1ccccc12,417.13643,[M+H]+,30.0,test,CN1CC(c2ccc(Cl)cc2)[C@H](C(=O)c2ccccc2)[C@]12C(=O)Nc1ccccc12 +550154,CN1CC(c2ccc(Cl)cc2)[C@H](C(=O)c2ccccc2)[C@]12C(=O)Nc1ccccc12,417.13643,[M+H]+,20.0,test,CN1CC(c2ccc(Cl)cc2)[C@H](C(=O)c2ccccc2)[C@]12C(=O)Nc1ccccc12 +550155,CCn1c(=O)[nH]c2c(ccc(C(=O)Nc3ccc(C(=O)NCc4ccc(F)cc4)cc3)c2)c1=O,459.14741,[M-H]-,20.0,test,CCn1c(=O)[nH]c2cc(C(=O)Nc3ccc(C(=O)NCc4ccc(F)cc4)cc3)ccc2c1=O +550156,CCn1c(=O)[nH]c2c(ccc(C(=O)Nc3ccc(C(=O)NCc4ccc(F)cc4)cc3)c2)c1=O,459.14741,[M-H]-,20.0,test,CCn1c(=O)[nH]c2cc(C(=O)Nc3ccc(C(=O)NCc4ccc(F)cc4)cc3)ccc2c1=O +550157,CCn1c(=O)[nH]c2c(ccc(C(=O)Nc3ccc(C(=O)NCc4ccc(F)cc4)cc3)c2)c1=O,459.14741,[M-H]-,60.0,test,CCn1c(=O)[nH]c2cc(C(=O)Nc3ccc(C(=O)NCc4ccc(F)cc4)cc3)ccc2c1=O +550158,CCn1c(=O)[nH]c2c(ccc(C(=O)Nc3ccc(C(=O)NCc4ccc(F)cc4)cc3)c2)c1=O,459.14741,[M-H]-,20.0,test,CCn1c(=O)[nH]c2cc(C(=O)Nc3ccc(C(=O)NCc4ccc(F)cc4)cc3)ccc2c1=O +550159,CCn1c(=O)[nH]c2c(ccc(C(=O)Nc3ccc(C(=O)NCc4ccc(F)cc4)cc3)c2)c1=O,459.14741,[M-H]-,45.0,test,CCn1c(=O)[nH]c2cc(C(=O)Nc3ccc(C(=O)NCc4ccc(F)cc4)cc3)ccc2c1=O +550160,CCn1c(=O)[nH]c2c(ccc(C(=O)Nc3ccc(C(=O)NCc4ccc(F)cc4)cc3)c2)c1=O,461.16196,[M+H]+,20.0,test,CCn1c(=O)[nH]c2cc(C(=O)Nc3ccc(C(=O)NCc4ccc(F)cc4)cc3)ccc2c1=O +550161,Cc1c(Cc2ccc(C(F)(F)F)cc2)c(C(=O)NC2(c3ccc(C(=O)O)cc3)CC2)c(C)s1,472.11997,[M-H]-,20.0,test,Cc1sc(C)c(C(=O)NC2(c3ccc(C(=O)O)cc3)CC2)c1Cc1ccc(C(F)(F)F)cc1 +550162,Cc1c(Cc2ccc(C(F)(F)F)cc2)c(C(=O)NC2(c3ccc(C(=O)O)cc3)CC2)c(C)s1,472.11997,[M-H]-,20.0,test,Cc1sc(C)c(C(=O)NC2(c3ccc(C(=O)O)cc3)CC2)c1Cc1ccc(C(F)(F)F)cc1 +550163,Cc1c(Cc2ccc(C(F)(F)F)cc2)c(C(=O)NC2(c3ccc(C(=O)O)cc3)CC2)c(C)s1,472.11997,[M-H]-,60.0,test,Cc1sc(C)c(C(=O)NC2(c3ccc(C(=O)O)cc3)CC2)c1Cc1ccc(C(F)(F)F)cc1 +550164,Cc1c(Cc2ccc(C(F)(F)F)cc2)c(C(=O)NC2(c3ccc(C(=O)O)cc3)CC2)c(C)s1,472.11997,[M-H]-,30.0,test,Cc1sc(C)c(C(=O)NC2(c3ccc(C(=O)O)cc3)CC2)c1Cc1ccc(C(F)(F)F)cc1 +550165,Cc1c(Cc2ccc(C(F)(F)F)cc2)c(C(=O)NC2(c3ccc(C(=O)O)cc3)CC2)c(C)s1,472.11997,[M-H]-,20.0,test,Cc1sc(C)c(C(=O)NC2(c3ccc(C(=O)O)cc3)CC2)c1Cc1ccc(C(F)(F)F)cc1 +550166,Cc1c(Cc2ccc(C(F)(F)F)cc2)c(C(=O)NC2(c3ccc(C(=O)O)cc3)CC2)c(C)s1,474.13452,[M+H]+,20.0,test,Cc1sc(C)c(C(=O)NC2(c3ccc(C(=O)O)cc3)CC2)c1Cc1ccc(C(F)(F)F)cc1 +550167,Cc1c(Cc2ccc(C(F)(F)F)cc2)c(C(=O)NC2(c3ccc(C(=O)O)cc3)CC2)c(C)s1,474.13452,[M+H]+,20.0,test,Cc1sc(C)c(C(=O)NC2(c3ccc(C(=O)O)cc3)CC2)c1Cc1ccc(C(F)(F)F)cc1 +550168,Cc1c(Cc2ccc(C(F)(F)F)cc2)c(C(=O)NC2(c3ccc(C(=O)O)cc3)CC2)c(C)s1,474.13452,[M+H]+,60.0,test,Cc1sc(C)c(C(=O)NC2(c3ccc(C(=O)O)cc3)CC2)c1Cc1ccc(C(F)(F)F)cc1 +550169,Cc1c(Cc2ccc(C(F)(F)F)cc2)c(C(=O)NC2(c3ccc(C(=O)O)cc3)CC2)c(C)s1,474.13452,[M+H]+,15.0,test,Cc1sc(C)c(C(=O)NC2(c3ccc(C(=O)O)cc3)CC2)c1Cc1ccc(C(F)(F)F)cc1 +550170,Cc1c(Cc2ccc(C(F)(F)F)cc2)c(C(=O)NC2(c3ccc(C(=O)O)cc3)CC2)c(C)s1,474.13452,[M+H]+,20.0,test,Cc1sc(C)c(C(=O)NC2(c3ccc(C(=O)O)cc3)CC2)c1Cc1ccc(C(F)(F)F)cc1 +550171,Cc1c(Cc2ccc(C(F)(F)F)cc2)c(C(=O)NC2(c3ccc(C(=O)O)cc3)CC2)c(C)s1,474.13452,[M+H]+,60.0,test,Cc1sc(C)c(C(=O)NC2(c3ccc(C(=O)O)cc3)CC2)c1Cc1ccc(C(F)(F)F)cc1 +550172,Cc1c(Cc2ccc(C(F)(F)F)cc2)c(C(=O)NC2(c3ccc(C(=O)O)cc3)CC2)c(C)s1,474.13452,[M+H]+,15.0,test,Cc1sc(C)c(C(=O)NC2(c3ccc(C(=O)O)cc3)CC2)c1Cc1ccc(C(F)(F)F)cc1 +550173,Cc1c(Cc2ccc(C(F)(F)F)cc2)c(C(=O)NC2(c3ccc(C(=O)O)cc3)CC2)c(C)s1,474.13452,[M+H]+,20.0,test,Cc1sc(C)c(C(=O)NC2(c3ccc(C(=O)O)cc3)CC2)c1Cc1ccc(C(F)(F)F)cc1 +550174,COc1c(-n2cnc(C)c2)ccc(-c2cn(C3CCc4c(cccc4F)N(CC(F)(F)F)C3=O)nn2)c1,515.18131,[M+H]+,20.0,test,COc1cc(-c2cn(C3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)c1 +550175,COc1c(-n2cnc(C)c2)ccc(-c2cn(C3CCc4c(cccc4F)N(CC(F)(F)F)C3=O)nn2)c1,515.18131,[M+H]+,20.0,test,COc1cc(-c2cn(C3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)c1 +550176,COc1c(-n2cnc(C)c2)ccc(-c2cn(C3CCc4c(cccc4F)N(CC(F)(F)F)C3=O)nn2)c1,515.18131,[M+H]+,60.0,test,COc1cc(-c2cn(C3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)c1 +550177,COc1c(-n2cnc(C)c2)ccc(-c2cn(C3CCc4c(cccc4F)N(CC(F)(F)F)C3=O)nn2)c1,515.18131,[M+H]+,20.0,test,COc1cc(-c2cn(C3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)c1 +550178,COc1c(-n2cnc(C)c2)ccc(-c2cn(C3CCc4c(cccc4F)N(CC(F)(F)F)C3=O)nn2)c1,515.18131,[M+H]+,45.0,test,COc1cc(-c2cn(C3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)c1 +550179,COc1ccc(OC)c(NC(=O)c2nn(-c3ccc(F)cc3)cc2OCc2ccccc2)c1,448.16671,[M+H]+,30.0,test,COc1ccc(OC)c(NC(=O)c2nn(-c3ccc(F)cc3)cc2OCc2ccccc2)c1 +550180,COc1ccc(OC)c(NC(=O)c2nn(-c3ccc(F)cc3)cc2OCc2ccccc2)c1,448.16671,[M+H]+,30.0,test,COc1ccc(OC)c(NC(=O)c2nn(-c3ccc(F)cc3)cc2OCc2ccccc2)c1 +550181,COc1ccc(OC)c(NC(=O)c2nn(-c3ccc(F)cc3)cc2OCc2ccccc2)c1,448.16671,[M+H]+,60.0,test,COc1ccc(OC)c(NC(=O)c2nn(-c3ccc(F)cc3)cc2OCc2ccccc2)c1 +550182,COc1ccc(OC)c(NC(=O)c2nn(-c3ccc(F)cc3)cc2OCc2ccccc2)c1,448.16671,[M+H]+,20.0,test,COc1ccc(OC)c(NC(=O)c2nn(-c3ccc(F)cc3)cc2OCc2ccccc2)c1 +550183,COc1ccc(OC)c(NC(=O)c2nn(-c3ccc(F)cc3)cc2OCc2ccccc2)c1,448.16671,[M+H]+,30.0,test,COc1ccc(OC)c(NC(=O)c2nn(-c3ccc(F)cc3)cc2OCc2ccccc2)c1 +550184,O=C(NCCc1ccccc1)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O,399.17032,[M+H]+,20.0,test,O=C(NCCc1ccccc1)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O +550185,O=C(NCCc1ccccc1)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O,399.17032,[M+H]+,20.0,test,O=C(NCCc1ccccc1)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O +550186,O=C(NCCc1ccccc1)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O,399.17032,[M+H]+,60.0,test,O=C(NCCc1ccccc1)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O +550187,O=C(NCCc1ccccc1)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O,399.17032,[M+H]+,30.0,test,O=C(NCCc1ccccc1)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O +550188,O=C(NCCc1ccccc1)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O,399.17032,[M+H]+,20.0,test,O=C(NCCc1ccccc1)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O +550189,O=C(NCCc1ccccc1)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O,399.17032,[M+H]+,60.0,test,O=C(NCCc1ccccc1)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O +550190,O=C(NCCc1ccccc1)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O,399.17032,[M+H]+,30.0,test,O=C(NCCc1ccccc1)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O +550191,O=C(NCCc1ccccc1)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O,399.17032,[M+H]+,20.0,test,O=C(NCCc1ccccc1)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O +550192,COc1cccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2cc3ccccc3o2)c1,413.15068,[M-H]-,20.0,test,COc1cccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2cc3ccccc3o2)c1 +550193,COc1cccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2cc3ccccc3o2)c1,413.15068,[M-H]-,20.0,test,COc1cccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2cc3ccccc3o2)c1 +550194,COc1cccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2cc3ccccc3o2)c1,413.15068,[M-H]-,60.0,test,COc1cccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2cc3ccccc3o2)c1 +550195,COc1cccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2cc3ccccc3o2)c1,413.15068,[M-H]-,30.0,test,COc1cccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2cc3ccccc3o2)c1 +550196,COc1cccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2cc3ccccc3o2)c1,413.15068,[M-H]-,20.0,test,COc1cccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2cc3ccccc3o2)c1 +550197,COc1cccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2cc3ccccc3o2)c1,413.15068,[M-H]-,60.0,test,COc1cccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2cc3ccccc3o2)c1 +550198,COc1cccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2cc3ccccc3o2)c1,413.15068,[M-H]-,30.0,test,COc1cccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2cc3ccccc3o2)c1 +550199,COc1cccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2cc3ccccc3o2)c1,413.15068,[M-H]-,20.0,test,COc1cccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2cc3ccccc3o2)c1 +550200,COc1cccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2cc3ccccc3o2)c1,449.12736,[M+Cl]-,20.0,test,COc1cccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2cc3ccccc3o2)c1 +550201,COc1cccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2cc3ccccc3o2)c1,449.12736,[M+Cl]-,20.0,test,COc1cccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2cc3ccccc3o2)c1 +550202,COc1cccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2cc3ccccc3o2)c1,449.12736,[M+Cl]-,60.0,test,COc1cccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2cc3ccccc3o2)c1 +550203,COc1cccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2cc3ccccc3o2)c1,449.12736,[M+Cl]-,15.0,test,COc1cccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2cc3ccccc3o2)c1 +550204,COc1cccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2cc3ccccc3o2)c1,449.12736,[M+Cl]-,20.0,test,COc1cccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2cc3ccccc3o2)c1 +550205,COc1cccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2cc3ccccc3o2)c1,415.16523,[M+H]+,20.0,test,COc1cccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2cc3ccccc3o2)c1 +550206,COc1cccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2cc3ccccc3o2)c1,415.16523,[M+H]+,20.0,test,COc1cccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2cc3ccccc3o2)c1 +550207,COc1cccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2cc3ccccc3o2)c1,415.16523,[M+H]+,60.0,test,COc1cccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2cc3ccccc3o2)c1 +550208,COc1cccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2cc3ccccc3o2)c1,415.16523,[M+H]+,15.0,test,COc1cccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2cc3ccccc3o2)c1 +550209,COc1cccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2cc3ccccc3o2)c1,415.16523,[M+H]+,20.0,test,COc1cccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2cc3ccccc3o2)c1 +550210,CN1CCc2c(sc(NC(=O)c3cc(-c4ccccc4)nc4ccccc34)c2C(N)=O)C1,441.13907,[M-H]-,20.0,test,CN1CCc2c(sc(NC(=O)c3cc(-c4ccccc4)nc4ccccc34)c2C(N)=O)C1 +550211,CN1CCc2c(sc(NC(=O)c3cc(-c4ccccc4)nc4ccccc34)c2C(N)=O)C1,441.13907,[M-H]-,20.0,test,CN1CCc2c(sc(NC(=O)c3cc(-c4ccccc4)nc4ccccc34)c2C(N)=O)C1 +550212,CN1CCc2c(sc(NC(=O)c3cc(-c4ccccc4)nc4ccccc34)c2C(N)=O)C1,441.13907,[M-H]-,45.0,test,CN1CCc2c(sc(NC(=O)c3cc(-c4ccccc4)nc4ccccc34)c2C(N)=O)C1 +550213,CN1CCc2c(sc(NC(=O)c3cc(-c4ccccc4)nc4ccccc34)c2C(N)=O)C1,441.13907,[M-H]-,60.0,test,CN1CCc2c(sc(NC(=O)c3cc(-c4ccccc4)nc4ccccc34)c2C(N)=O)C1 +550214,CN1CCc2c(sc(NC(=O)c3cc(-c4ccccc4)nc4ccccc34)c2C(N)=O)C1,441.13907,[M-H]-,20.0,test,CN1CCc2c(sc(NC(=O)c3cc(-c4ccccc4)nc4ccccc34)c2C(N)=O)C1 +550215,CN1CCc2c(sc(NC(=O)c3cc(-c4ccccc4)nc4ccccc34)c2C(N)=O)C1,441.13907,[M-H]-,45.0,test,CN1CCc2c(sc(NC(=O)c3cc(-c4ccccc4)nc4ccccc34)c2C(N)=O)C1 +550216,CN1CCc2c(sc(NC(=O)c3cc(-c4ccccc4)nc4ccccc34)c2C(N)=O)C1,441.13907,[M-H]-,60.0,test,CN1CCc2c(sc(NC(=O)c3cc(-c4ccccc4)nc4ccccc34)c2C(N)=O)C1 +550217,CN1CCc2c(sc(NC(=O)c3cc(-c4ccccc4)nc4ccccc34)c2C(N)=O)C1,441.13907,[M-H]-,20.0,test,CN1CCc2c(sc(NC(=O)c3cc(-c4ccccc4)nc4ccccc34)c2C(N)=O)C1 +550218,CN1CCc2c(sc(NC(=O)c3cc(-c4ccccc4)nc4ccccc34)c2C(N)=O)C1,443.15362,[M+H]+,20.0,test,CN1CCc2c(sc(NC(=O)c3cc(-c4ccccc4)nc4ccccc34)c2C(N)=O)C1 +550219,CN1CCc2c(sc(NC(=O)c3cc(-c4ccccc4)nc4ccccc34)c2C(N)=O)C1,443.15362,[M+H]+,20.0,test,CN1CCc2c(sc(NC(=O)c3cc(-c4ccccc4)nc4ccccc34)c2C(N)=O)C1 +550220,CN1CCc2c(sc(NC(=O)c3cc(-c4ccccc4)nc4ccccc34)c2C(N)=O)C1,443.15362,[M+H]+,30.0,test,CN1CCc2c(sc(NC(=O)c3cc(-c4ccccc4)nc4ccccc34)c2C(N)=O)C1 +550221,CN1CCc2c(sc(NC(=O)c3cc(-c4ccccc4)nc4ccccc34)c2C(N)=O)C1,443.15362,[M+H]+,60.0,test,CN1CCc2c(sc(NC(=O)c3cc(-c4ccccc4)nc4ccccc34)c2C(N)=O)C1 +550222,CN1CCc2c(sc(NC(=O)c3cc(-c4ccccc4)nc4ccccc34)c2C(N)=O)C1,443.15362,[M+H]+,20.0,test,CN1CCc2c(sc(NC(=O)c3cc(-c4ccccc4)nc4ccccc34)c2C(N)=O)C1 +550223,CN1CCc2c(sc(NC(=O)c3cc(-c4ccccc4)nc4ccccc34)c2C(N)=O)C1,443.15362,[M+H]+,60.0,test,CN1CCc2c(sc(NC(=O)c3cc(-c4ccccc4)nc4ccccc34)c2C(N)=O)C1 +550224,CN1CCc2c(sc(NC(=O)c3cc(-c4ccccc4)nc4ccccc34)c2C(N)=O)C1,443.15362,[M+H]+,30.0,test,CN1CCc2c(sc(NC(=O)c3cc(-c4ccccc4)nc4ccccc34)c2C(N)=O)C1 +550225,CN1CCc2c(sc(NC(=O)c3cc(-c4ccccc4)nc4ccccc34)c2C(N)=O)C1,443.15362,[M+H]+,20.0,test,CN1CCc2c(sc(NC(=O)c3cc(-c4ccccc4)nc4ccccc34)c2C(N)=O)C1 +550226,O=S(=O)(N[C@H]1CCC[C@@H](N2c3ccccc3Oc3ccccc32)[C@@H]1O)c1ccc(OC(F)(F)F)cc1,519.1207,[M-H]-,20.0,test,O=S(=O)(N[C@H]1CCC[C@@H](N2c3ccccc3Oc3ccccc32)[C@@H]1O)c1ccc(OC(F)(F)F)cc1 +550227,O=S(=O)(N[C@H]1CCC[C@@H](N2c3ccccc3Oc3ccccc32)[C@@H]1O)c1ccc(OC(F)(F)F)cc1,519.1207,[M-H]-,20.0,test,O=S(=O)(N[C@H]1CCC[C@@H](N2c3ccccc3Oc3ccccc32)[C@@H]1O)c1ccc(OC(F)(F)F)cc1 +550228,O=S(=O)(N[C@H]1CCC[C@@H](N2c3ccccc3Oc3ccccc32)[C@@H]1O)c1ccc(OC(F)(F)F)cc1,519.1207,[M-H]-,60.0,test,O=S(=O)(N[C@H]1CCC[C@@H](N2c3ccccc3Oc3ccccc32)[C@@H]1O)c1ccc(OC(F)(F)F)cc1 +550229,O=S(=O)(N[C@H]1CCC[C@@H](N2c3ccccc3Oc3ccccc32)[C@@H]1O)c1ccc(OC(F)(F)F)cc1,519.1207,[M-H]-,20.0,test,O=S(=O)(N[C@H]1CCC[C@@H](N2c3ccccc3Oc3ccccc32)[C@@H]1O)c1ccc(OC(F)(F)F)cc1 +550230,O=S(=O)(N[C@H]1CCC[C@@H](N2c3ccccc3Oc3ccccc32)[C@@H]1O)c1ccc(OC(F)(F)F)cc1,519.1207,[M-H]-,45.0,test,O=S(=O)(N[C@H]1CCC[C@@H](N2c3ccccc3Oc3ccccc32)[C@@H]1O)c1ccc(OC(F)(F)F)cc1 +550231,O=S(=O)(N[C@H]1CCC[C@@H](N2c3ccccc3Oc3ccccc32)[C@@H]1O)c1ccc(OC(F)(F)F)cc1,519.1207,[M-H]-,60.0,test,O=S(=O)(N[C@H]1CCC[C@@H](N2c3ccccc3Oc3ccccc32)[C@@H]1O)c1ccc(OC(F)(F)F)cc1 +550232,O=S(=O)(N[C@H]1CCC[C@@H](N2c3ccccc3Oc3ccccc32)[C@@H]1O)c1ccc(OC(F)(F)F)cc1,519.1207,[M-H]-,20.0,test,O=S(=O)(N[C@H]1CCC[C@@H](N2c3ccccc3Oc3ccccc32)[C@@H]1O)c1ccc(OC(F)(F)F)cc1 +550233,O=S(=O)(N[C@H]1CCC[C@@H](N2c3ccccc3Oc3ccccc32)[C@@H]1O)c1ccc(OC(F)(F)F)cc1,519.1207,[M-H]-,45.0,test,O=S(=O)(N[C@H]1CCC[C@@H](N2c3ccccc3Oc3ccccc32)[C@@H]1O)c1ccc(OC(F)(F)F)cc1 +550234,O=S(=O)(N[C@H]1CCC[C@@H](N2c3ccccc3Oc3ccccc32)[C@@H]1O)c1ccc(OC(F)(F)F)cc1,555.09738,[M+Cl]-,20.0,test,O=S(=O)(N[C@H]1CCC[C@@H](N2c3ccccc3Oc3ccccc32)[C@@H]1O)c1ccc(OC(F)(F)F)cc1 +550235,O=S(=O)(N[C@H]1CCC[C@@H](N2c3ccccc3Oc3ccccc32)[C@@H]1O)c1ccc(OC(F)(F)F)cc1,555.09738,[M+Cl]-,20.0,test,O=S(=O)(N[C@H]1CCC[C@@H](N2c3ccccc3Oc3ccccc32)[C@@H]1O)c1ccc(OC(F)(F)F)cc1 +550236,O=S(=O)(N[C@H]1CCC[C@@H](N2c3ccccc3Oc3ccccc32)[C@@H]1O)c1ccc(OC(F)(F)F)cc1,555.09738,[M+Cl]-,60.0,test,O=S(=O)(N[C@H]1CCC[C@@H](N2c3ccccc3Oc3ccccc32)[C@@H]1O)c1ccc(OC(F)(F)F)cc1 +550237,O=S(=O)(N[C@H]1CCC[C@@H](N2c3ccccc3Oc3ccccc32)[C@@H]1O)c1ccc(OC(F)(F)F)cc1,555.09738,[M+Cl]-,15.0,test,O=S(=O)(N[C@H]1CCC[C@@H](N2c3ccccc3Oc3ccccc32)[C@@H]1O)c1ccc(OC(F)(F)F)cc1 +550238,O=S(=O)(N[C@H]1CCC[C@@H](N2c3ccccc3Oc3ccccc32)[C@@H]1O)c1ccc(OC(F)(F)F)cc1,555.09738,[M+Cl]-,20.0,test,O=S(=O)(N[C@H]1CCC[C@@H](N2c3ccccc3Oc3ccccc32)[C@@H]1O)c1ccc(OC(F)(F)F)cc1 +550239,O=S(=O)(N[C@@H]1CCC[C@H](N2c3ccccc3Oc3ccccc32)[C@H]1O)c1ccc(OC(F)(F)F)cc1,519.1207,[M-H]-,20.0,test,O=S(=O)(N[C@@H]1CCC[C@H](N2c3ccccc3Oc3ccccc32)[C@H]1O)c1ccc(OC(F)(F)F)cc1 +550240,O=S(=O)(N[C@@H]1CCC[C@H](N2c3ccccc3Oc3ccccc32)[C@H]1O)c1ccc(OC(F)(F)F)cc1,519.1207,[M-H]-,20.0,test,O=S(=O)(N[C@@H]1CCC[C@H](N2c3ccccc3Oc3ccccc32)[C@H]1O)c1ccc(OC(F)(F)F)cc1 +550241,O=S(=O)(N[C@@H]1CCC[C@H](N2c3ccccc3Oc3ccccc32)[C@H]1O)c1ccc(OC(F)(F)F)cc1,519.1207,[M-H]-,60.0,test,O=S(=O)(N[C@@H]1CCC[C@H](N2c3ccccc3Oc3ccccc32)[C@H]1O)c1ccc(OC(F)(F)F)cc1 +550242,O=S(=O)(N[C@@H]1CCC[C@H](N2c3ccccc3Oc3ccccc32)[C@H]1O)c1ccc(OC(F)(F)F)cc1,519.1207,[M-H]-,45.0,test,O=S(=O)(N[C@@H]1CCC[C@H](N2c3ccccc3Oc3ccccc32)[C@H]1O)c1ccc(OC(F)(F)F)cc1 +550243,O=S(=O)(N[C@@H]1CCC[C@H](N2c3ccccc3Oc3ccccc32)[C@H]1O)c1ccc(OC(F)(F)F)cc1,521.13525,[M+H]+,20.0,test,O=S(=O)(N[C@@H]1CCC[C@H](N2c3ccccc3Oc3ccccc32)[C@H]1O)c1ccc(OC(F)(F)F)cc1 +550244,O=S(=O)(N[C@@H]1CCC[C@H](N2c3ccccc3Oc3ccccc32)[C@H]1O)c1ccc(OC(F)(F)F)cc1,521.13525,[M+H]+,20.0,test,O=S(=O)(N[C@@H]1CCC[C@H](N2c3ccccc3Oc3ccccc32)[C@H]1O)c1ccc(OC(F)(F)F)cc1 +550245,O=S(=O)(N[C@@H]1CCC[C@H](N2c3ccccc3Oc3ccccc32)[C@H]1O)c1ccc(OC(F)(F)F)cc1,521.13525,[M+H]+,60.0,test,O=S(=O)(N[C@@H]1CCC[C@H](N2c3ccccc3Oc3ccccc32)[C@H]1O)c1ccc(OC(F)(F)F)cc1 +550246,O=S(=O)(N[C@@H]1CCC[C@H](N2c3ccccc3Oc3ccccc32)[C@H]1O)c1ccc(OC(F)(F)F)cc1,521.13525,[M+H]+,30.0,test,O=S(=O)(N[C@@H]1CCC[C@H](N2c3ccccc3Oc3ccccc32)[C@H]1O)c1ccc(OC(F)(F)F)cc1 +550247,O=S(=O)(N[C@@H]1CCC[C@H](N2c3ccccc3Oc3ccccc32)[C@H]1O)c1ccc(OC(F)(F)F)cc1,521.13525,[M+H]+,20.0,test,O=S(=O)(N[C@@H]1CCC[C@H](N2c3ccccc3Oc3ccccc32)[C@H]1O)c1ccc(OC(F)(F)F)cc1 +550248,O=S(=O)(N[C@@H]1CCC[C@H](N2c3ccccc3Oc3ccccc32)[C@H]1O)c1ccc(OC(F)(F)F)cc1,521.13525,[M+H]+,20.0,test,O=S(=O)(N[C@@H]1CCC[C@H](N2c3ccccc3Oc3ccccc32)[C@H]1O)c1ccc(OC(F)(F)F)cc1 +550249,O=S(=O)(N[C@@H]1CCC[C@H](N2c3ccccc3Oc3ccccc32)[C@H]1O)c1ccc(OC(F)(F)F)cc1,521.13525,[M+H]+,20.0,test,O=S(=O)(N[C@@H]1CCC[C@H](N2c3ccccc3Oc3ccccc32)[C@H]1O)c1ccc(OC(F)(F)F)cc1 +550250,O=S(=O)(N[C@@H]1CCC[C@H](N2c3ccccc3Oc3ccccc32)[C@H]1O)c1ccc(OC(F)(F)F)cc1,521.13525,[M+H]+,60.0,test,O=S(=O)(N[C@@H]1CCC[C@H](N2c3ccccc3Oc3ccccc32)[C@H]1O)c1ccc(OC(F)(F)F)cc1 +550251,O=S(=O)(N[C@@H]1CCC[C@H](N2c3ccccc3Oc3ccccc32)[C@H]1O)c1ccc(OC(F)(F)F)cc1,521.13525,[M+H]+,30.0,test,O=S(=O)(N[C@@H]1CCC[C@H](N2c3ccccc3Oc3ccccc32)[C@H]1O)c1ccc(OC(F)(F)F)cc1 +550252,O=S(=O)(N[C@@H]1CCC[C@H](N2c3ccccc3Oc3ccccc32)[C@H]1O)c1ccc(OC(F)(F)F)cc1,521.13525,[M+H]+,20.0,test,O=S(=O)(N[C@@H]1CCC[C@H](N2c3ccccc3Oc3ccccc32)[C@H]1O)c1ccc(OC(F)(F)F)cc1 +550253,O=S(=O)(N[C@H]1CCC[C@@H](N2c3ccccc3Oc3ccccc32)[C@@H]1O)c1ccc(OC(F)(F)F)cc1,521.13525,[M+H]+,20.0,test,O=S(=O)(N[C@H]1CCC[C@@H](N2c3ccccc3Oc3ccccc32)[C@@H]1O)c1ccc(OC(F)(F)F)cc1 +550254,O=S(=O)(N[C@H]1CCC[C@@H](N2c3ccccc3Oc3ccccc32)[C@@H]1O)c1ccc(OC(F)(F)F)cc1,521.13525,[M+H]+,20.0,test,O=S(=O)(N[C@H]1CCC[C@@H](N2c3ccccc3Oc3ccccc32)[C@@H]1O)c1ccc(OC(F)(F)F)cc1 +550255,O=S(=O)(N[C@H]1CCC[C@@H](N2c3ccccc3Oc3ccccc32)[C@@H]1O)c1ccc(OC(F)(F)F)cc1,521.13525,[M+H]+,60.0,test,O=S(=O)(N[C@H]1CCC[C@@H](N2c3ccccc3Oc3ccccc32)[C@@H]1O)c1ccc(OC(F)(F)F)cc1 +550256,O=S(=O)(N[C@H]1CCC[C@@H](N2c3ccccc3Oc3ccccc32)[C@@H]1O)c1ccc(OC(F)(F)F)cc1,521.13525,[M+H]+,15.0,test,O=S(=O)(N[C@H]1CCC[C@@H](N2c3ccccc3Oc3ccccc32)[C@@H]1O)c1ccc(OC(F)(F)F)cc1 +550257,O=S(=O)(N[C@H]1CCC[C@@H](N2c3ccccc3Oc3ccccc32)[C@@H]1O)c1ccc(OC(F)(F)F)cc1,521.13525,[M+H]+,20.0,test,O=S(=O)(N[C@H]1CCC[C@@H](N2c3ccccc3Oc3ccccc32)[C@@H]1O)c1ccc(OC(F)(F)F)cc1 +550258,O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2ccccc2)cc1,531.13193,[M-H]-,20.0,test,O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2ccccc2)cc1 +550259,O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2ccccc2)cc1,531.13193,[M-H]-,20.0,test,O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2ccccc2)cc1 +550260,O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2ccccc2)cc1,531.13193,[M-H]-,60.0,test,O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2ccccc2)cc1 +550261,O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2ccccc2)cc1,531.13193,[M-H]-,15.0,test,O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2ccccc2)cc1 +550262,O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2ccccc2)cc1,531.13193,[M-H]-,20.0,test,O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2ccccc2)cc1 +550263,O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2ccccc2)cc1,531.13193,[M-H]-,60.0,test,O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2ccccc2)cc1 +550264,O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2ccccc2)cc1,531.13193,[M-H]-,15.0,test,O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2ccccc2)cc1 +550265,O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2ccccc2)cc1,531.13193,[M-H]-,20.0,test,O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2ccccc2)cc1 +550266,O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2ccccc2)cc1,567.10861,[M+Cl]-,20.0,test,O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2ccccc2)cc1 +550267,O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2ccccc2)cc1,567.10861,[M+Cl]-,20.0,test,O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2ccccc2)cc1 +550268,O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2ccccc2)cc1,567.10861,[M+Cl]-,60.0,test,O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2ccccc2)cc1 +550269,O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2ccccc2)cc1,567.10861,[M+Cl]-,15.0,test,O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2ccccc2)cc1 +550270,O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2ccccc2)cc1,567.10861,[M+Cl]-,20.0,test,O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2ccccc2)cc1 +550271,O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2ccccc2)cc1,577.13741,[M+FA]-,20.0,test,O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2ccccc2)cc1 +550272,O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2ccccc2)cc1,577.13741,[M+FA]-,20.0,test,O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2ccccc2)cc1 +550273,O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2ccccc2)cc1,577.13741,[M+FA]-,60.0,test,O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2ccccc2)cc1 +550274,O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2ccccc2)cc1,577.13741,[M+FA]-,15.0,test,O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2ccccc2)cc1 +550275,O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2ccccc2)cc1,577.13741,[M+FA]-,20.0,test,O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2ccccc2)cc1 +550276,O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2ccccc2)cc1,577.13741,[M+FA]-,60.0,test,O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2ccccc2)cc1 +550277,O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2ccccc2)cc1,577.13741,[M+FA]-,15.0,test,O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2ccccc2)cc1 +550278,O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2ccccc2)cc1,577.13741,[M+FA]-,20.0,test,O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2ccccc2)cc1 +550279,O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2ccccc2)cc1,533.14649,[M+H]+,20.0,test,O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2ccccc2)cc1 +550280,O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2ccccc2)cc1,533.14649,[M+H]+,20.0,test,O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2ccccc2)cc1 +550281,O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2ccccc2)cc1,533.14649,[M+H]+,60.0,test,O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2ccccc2)cc1 +550282,O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2ccccc2)cc1,533.14649,[M+H]+,30.0,test,O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2ccccc2)cc1 +550283,O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2ccccc2)cc1,533.14649,[M+H]+,20.0,test,O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2ccccc2)cc1 +550284,O=C(N1CC(n2nc(-c3cccc(F)c3)ccc2=O)C1)C1(c2ccccc2)CCOCC1,434.18745,[M+H]+,20.0,test,O=C(N1CC(n2nc(-c3cccc(F)c3)ccc2=O)C1)C1(c2ccccc2)CCOCC1 +550285,O=C(N1CC(n2nc(-c3cccc(F)c3)ccc2=O)C1)C1(c2ccccc2)CCOCC1,434.18745,[M+H]+,20.0,test,O=C(N1CC(n2nc(-c3cccc(F)c3)ccc2=O)C1)C1(c2ccccc2)CCOCC1 +550286,O=C(N1CC(n2nc(-c3cccc(F)c3)ccc2=O)C1)C1(c2ccccc2)CCOCC1,434.18745,[M+H]+,60.0,test,O=C(N1CC(n2nc(-c3cccc(F)c3)ccc2=O)C1)C1(c2ccccc2)CCOCC1 +550287,O=C(N1CC(n2nc(-c3cccc(F)c3)ccc2=O)C1)C1(c2ccccc2)CCOCC1,434.18745,[M+H]+,30.0,test,O=C(N1CC(n2nc(-c3cccc(F)c3)ccc2=O)C1)C1(c2ccccc2)CCOCC1 +550288,O=C(N1CC(n2nc(-c3cccc(F)c3)ccc2=O)C1)C1(c2ccccc2)CCOCC1,434.18745,[M+H]+,20.0,test,O=C(N1CC(n2nc(-c3cccc(F)c3)ccc2=O)C1)C1(c2ccccc2)CCOCC1 +550289,O=C(N1CC(n2nc(-c3cccc(F)c3)ccc2=O)C1)C1(c2ccccc2)CCOCC1,434.18745,[M+H]+,60.0,test,O=C(N1CC(n2nc(-c3cccc(F)c3)ccc2=O)C1)C1(c2ccccc2)CCOCC1 +550290,O=C(N1CC(n2nc(-c3cccc(F)c3)ccc2=O)C1)C1(c2ccccc2)CCOCC1,434.18745,[M+H]+,30.0,test,O=C(N1CC(n2nc(-c3cccc(F)c3)ccc2=O)C1)C1(c2ccccc2)CCOCC1 +550291,O=C(N1CC(n2nc(-c3cccc(F)c3)ccc2=O)C1)C1(c2ccccc2)CCOCC1,434.18745,[M+H]+,20.0,test,O=C(N1CC(n2nc(-c3cccc(F)c3)ccc2=O)C1)C1(c2ccccc2)CCOCC1 +550292,CNc1ncc2cc(-c3c(Cl)cc(-c4cccc(C)n4)cc3)c(=O)n(CC3OCC(N)CO3)c2n1,493.17494,[M+H]+,20.0,test,CNc1ncc2cc(-c3ccc(-c4cccc(C)n4)cc3Cl)c(=O)n(CC3OCC(N)CO3)c2n1 +550293,CNc1ncc2cc(-c3c(Cl)cc(-c4cccc(C)n4)cc3)c(=O)n(CC3OCC(N)CO3)c2n1,493.17494,[M+H]+,20.0,test,CNc1ncc2cc(-c3ccc(-c4cccc(C)n4)cc3Cl)c(=O)n(CC3OCC(N)CO3)c2n1 +550294,CNc1ncc2cc(-c3c(Cl)cc(-c4cccc(C)n4)cc3)c(=O)n(CC3OCC(N)CO3)c2n1,493.17494,[M+H]+,60.0,test,CNc1ncc2cc(-c3ccc(-c4cccc(C)n4)cc3Cl)c(=O)n(CC3OCC(N)CO3)c2n1 +550295,CNc1ncc2cc(-c3c(Cl)cc(-c4cccc(C)n4)cc3)c(=O)n(CC3OCC(N)CO3)c2n1,493.17494,[M+H]+,15.0,test,CNc1ncc2cc(-c3ccc(-c4cccc(C)n4)cc3Cl)c(=O)n(CC3OCC(N)CO3)c2n1 +550296,CNc1ncc2cc(-c3c(Cl)cc(-c4cccc(C)n4)cc3)c(=O)n(CC3OCC(N)CO3)c2n1,493.17494,[M+H]+,20.0,test,CNc1ncc2cc(-c3ccc(-c4cccc(C)n4)cc3Cl)c(=O)n(CC3OCC(N)CO3)c2n1 +550297,CNc1ncc2cc(-c3c(Cl)cc(-c4cccc(C)n4)cc3)c(=O)n(CC3OCC(N)CO3)c2n1,493.17494,[M+H]+,20.0,test,CNc1ncc2cc(-c3ccc(-c4cccc(C)n4)cc3Cl)c(=O)n(CC3OCC(N)CO3)c2n1 +550298,CNc1ncc2cc(-c3c(Cl)cc(-c4cccc(C)n4)cc3)c(=O)n(CC3OCC(N)CO3)c2n1,493.17494,[M+H]+,20.0,test,CNc1ncc2cc(-c3ccc(-c4cccc(C)n4)cc3Cl)c(=O)n(CC3OCC(N)CO3)c2n1 +550299,CNc1ncc2cc(-c3c(Cl)cc(-c4cccc(C)n4)cc3)c(=O)n(CC3OCC(N)CO3)c2n1,493.17494,[M+H]+,60.0,test,CNc1ncc2cc(-c3ccc(-c4cccc(C)n4)cc3Cl)c(=O)n(CC3OCC(N)CO3)c2n1 +550300,CNc1ncc2cc(-c3c(Cl)cc(-c4cccc(C)n4)cc3)c(=O)n(CC3OCC(N)CO3)c2n1,493.17494,[M+H]+,30.0,test,CNc1ncc2cc(-c3ccc(-c4cccc(C)n4)cc3Cl)c(=O)n(CC3OCC(N)CO3)c2n1 +550301,CNc1ncc2cc(-c3c(Cl)cc(-c4cccc(C)n4)cc3)c(=O)n(CC3OCC(N)CO3)c2n1,493.17494,[M+H]+,20.0,test,CNc1ncc2cc(-c3ccc(-c4cccc(C)n4)cc3Cl)c(=O)n(CC3OCC(N)CO3)c2n1 +550302,Cc1nc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1cc(N2CCC(S(C)(=O)=O)CC2)ccc1,607.15921,[M+FA]-,20.0,test,Cc1nc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1cccc(N2CCC(S(C)(=O)=O)CC2)c1 +550303,Cc1nc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1cc(N2CCC(S(C)(=O)=O)CC2)ccc1,607.15921,[M+FA]-,15.0,test,Cc1nc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1cccc(N2CCC(S(C)(=O)=O)CC2)c1 +550304,Cc1nc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1cc(N2CCC(S(C)(=O)=O)CC2)ccc1,607.15921,[M+FA]-,15.0,test,Cc1nc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1cccc(N2CCC(S(C)(=O)=O)CC2)c1 +550305,Cc1nc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1cc(N2CCC(S(C)(=O)=O)CC2)ccc1,563.16829,[M+H]+,20.0,test,Cc1nc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1cccc(N2CCC(S(C)(=O)=O)CC2)c1 +550306,Cc1nc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1cc(N2CCC(S(C)(=O)=O)CC2)ccc1,563.16829,[M+H]+,20.0,test,Cc1nc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1cccc(N2CCC(S(C)(=O)=O)CC2)c1 +550307,Cc1nc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1cc(N2CCC(S(C)(=O)=O)CC2)ccc1,563.16829,[M+H]+,60.0,test,Cc1nc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1cccc(N2CCC(S(C)(=O)=O)CC2)c1 +550308,Cc1nc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1cc(N2CCC(S(C)(=O)=O)CC2)ccc1,563.16829,[M+H]+,30.0,test,Cc1nc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1cccc(N2CCC(S(C)(=O)=O)CC2)c1 +550309,Cc1nc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1cc(N2CCC(S(C)(=O)=O)CC2)ccc1,563.16829,[M+H]+,20.0,test,Cc1nc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1cccc(N2CCC(S(C)(=O)=O)CC2)c1 +550310,Cc1nc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1cc(N2CCC(S(C)(=O)=O)CC2)ccc1,563.16829,[M+H]+,60.0,test,Cc1nc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1cccc(N2CCC(S(C)(=O)=O)CC2)c1 +550311,Cc1nc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1cc(N2CCC(S(C)(=O)=O)CC2)ccc1,563.16829,[M+H]+,30.0,test,Cc1nc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1cccc(N2CCC(S(C)(=O)=O)CC2)c1 +550312,Cc1nc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1cc(N2CCC(S(C)(=O)=O)CC2)ccc1,563.16829,[M+H]+,20.0,test,Cc1nc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1cccc(N2CCC(S(C)(=O)=O)CC2)c1 +550313,Cc1ccc(C(=O)N2CCCn3nc(-c4ccc(F)cc4)cc3C2)cc1N1CCCC1=O,433.20343,[M+H]+,20.0,test,Cc1ccc(C(=O)N2CCCn3nc(-c4ccc(F)cc4)cc3C2)cc1N1CCCC1=O +550314,Cc1ccc(C(=O)N2CCCn3nc(-c4ccc(F)cc4)cc3C2)cc1N1CCCC1=O,433.20343,[M+H]+,20.0,test,Cc1ccc(C(=O)N2CCCn3nc(-c4ccc(F)cc4)cc3C2)cc1N1CCCC1=O +550315,Cc1ccc(C(=O)N2CCCn3nc(-c4ccc(F)cc4)cc3C2)cc1N1CCCC1=O,433.20343,[M+H]+,45.0,test,Cc1ccc(C(=O)N2CCCn3nc(-c4ccc(F)cc4)cc3C2)cc1N1CCCC1=O +550316,Cc1ccc(C(=O)N2CCCn3nc(-c4ccc(F)cc4)cc3C2)cc1N1CCCC1=O,433.20343,[M+H]+,60.0,test,Cc1ccc(C(=O)N2CCCn3nc(-c4ccc(F)cc4)cc3C2)cc1N1CCCC1=O +550317,Cc1ccc(C(=O)N2CCCn3nc(-c4ccc(F)cc4)cc3C2)cc1N1CCCC1=O,433.20343,[M+H]+,20.0,test,Cc1ccc(C(=O)N2CCCn3nc(-c4ccc(F)cc4)cc3C2)cc1N1CCCC1=O +550318,Cc1ccc(C(=O)N2CCCn3nc(-c4ccc(F)cc4)cc3C2)cc1N1CCCC1=O,433.20343,[M+H]+,45.0,test,Cc1ccc(C(=O)N2CCCn3nc(-c4ccc(F)cc4)cc3C2)cc1N1CCCC1=O +550319,Cc1ccc(C(=O)N2CCCn3nc(-c4ccc(F)cc4)cc3C2)cc1N1CCCC1=O,433.20343,[M+H]+,60.0,test,Cc1ccc(C(=O)N2CCCn3nc(-c4ccc(F)cc4)cc3C2)cc1N1CCCC1=O +550320,Cc1ccc(C(=O)N2CCCn3nc(-c4ccc(F)cc4)cc3C2)cc1N1CCCC1=O,433.20343,[M+H]+,20.0,test,Cc1ccc(C(=O)N2CCCn3nc(-c4ccc(F)cc4)cc3C2)cc1N1CCCC1=O +550321,CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4ccccc4c(/C=N/OC(C)(C)C)c3Cn1c2=O,448.1867,[M+H]+,20.0,test,CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2/C=N/OC(C)(C)C +550322,CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4ccccc4c(/C=N/OC(C)(C)C)c3Cn1c2=O,448.1867,[M+H]+,20.0,test,CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2/C=N/OC(C)(C)C +550323,CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4ccccc4c(/C=N/OC(C)(C)C)c3Cn1c2=O,448.1867,[M+H]+,60.0,test,CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2/C=N/OC(C)(C)C +550324,CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4ccccc4c(/C=N/OC(C)(C)C)c3Cn1c2=O,448.1867,[M+H]+,30.0,test,CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2/C=N/OC(C)(C)C +550325,CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4ccccc4c(/C=N/OC(C)(C)C)c3Cn1c2=O,448.1867,[M+H]+,20.0,test,CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2/C=N/OC(C)(C)C +550326,CCN1C(=O)c2cc(NC(=O)NCc3ccc(OC)c(OC)c3)ccc2Oc2ccccc21,446.17215,[M-H]-,20.0,test,CCN1C(=O)c2cc(NC(=O)NCc3ccc(OC)c(OC)c3)ccc2Oc2ccccc21 +550327,CCN1C(=O)c2cc(NC(=O)NCc3ccc(OC)c(OC)c3)ccc2Oc2ccccc21,446.17215,[M-H]-,20.0,test,CCN1C(=O)c2cc(NC(=O)NCc3ccc(OC)c(OC)c3)ccc2Oc2ccccc21 +550328,CCN1C(=O)c2cc(NC(=O)NCc3ccc(OC)c(OC)c3)ccc2Oc2ccccc21,446.17215,[M-H]-,60.0,test,CCN1C(=O)c2cc(NC(=O)NCc3ccc(OC)c(OC)c3)ccc2Oc2ccccc21 +550329,CCN1C(=O)c2cc(NC(=O)NCc3ccc(OC)c(OC)c3)ccc2Oc2ccccc21,446.17215,[M-H]-,30.0,test,CCN1C(=O)c2cc(NC(=O)NCc3ccc(OC)c(OC)c3)ccc2Oc2ccccc21 +550330,CCN1C(=O)c2cc(NC(=O)NCc3ccc(OC)c(OC)c3)ccc2Oc2ccccc21,446.17215,[M-H]-,20.0,test,CCN1C(=O)c2cc(NC(=O)NCc3ccc(OC)c(OC)c3)ccc2Oc2ccccc21 +550331,CCN1C(=O)c2cc(NC(=O)NCc3ccc(OC)c(OC)c3)ccc2Oc2ccccc21,492.17762,[M+FA]-,20.0,test,CCN1C(=O)c2cc(NC(=O)NCc3ccc(OC)c(OC)c3)ccc2Oc2ccccc21 +550332,CCN1C(=O)c2cc(NC(=O)NCc3ccc(OC)c(OC)c3)ccc2Oc2ccccc21,492.17762,[M+FA]-,20.0,test,CCN1C(=O)c2cc(NC(=O)NCc3ccc(OC)c(OC)c3)ccc2Oc2ccccc21 +550333,CCN1C(=O)c2cc(NC(=O)NCc3ccc(OC)c(OC)c3)ccc2Oc2ccccc21,492.17762,[M+FA]-,60.0,test,CCN1C(=O)c2cc(NC(=O)NCc3ccc(OC)c(OC)c3)ccc2Oc2ccccc21 +550334,CCN1C(=O)c2cc(NC(=O)NCc3ccc(OC)c(OC)c3)ccc2Oc2ccccc21,492.17762,[M+FA]-,15.0,test,CCN1C(=O)c2cc(NC(=O)NCc3ccc(OC)c(OC)c3)ccc2Oc2ccccc21 +550335,CCN1C(=O)c2cc(NC(=O)NCc3ccc(OC)c(OC)c3)ccc2Oc2ccccc21,492.17762,[M+FA]-,20.0,test,CCN1C(=O)c2cc(NC(=O)NCc3ccc(OC)c(OC)c3)ccc2Oc2ccccc21 +550336,CCN1C(=O)c2cc(NC(=O)NCc3ccc(OC)c(OC)c3)ccc2Oc2ccccc21,492.17762,[M+FA]-,20.0,test,CCN1C(=O)c2cc(NC(=O)NCc3ccc(OC)c(OC)c3)ccc2Oc2ccccc21 +550337,CCN1C(=O)c2cc(NC(=O)NCc3ccc(OC)c(OC)c3)ccc2Oc2ccccc21,492.17762,[M+FA]-,15.0,test,CCN1C(=O)c2cc(NC(=O)NCc3ccc(OC)c(OC)c3)ccc2Oc2ccccc21 +550338,CCN1C(=O)c2cc(NC(=O)NCc3ccc(OC)c(OC)c3)ccc2Oc2ccccc21,492.17762,[M+FA]-,60.0,test,CCN1C(=O)c2cc(NC(=O)NCc3ccc(OC)c(OC)c3)ccc2Oc2ccccc21 +550339,CCOC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(NC(=O)c2ccco2)c1,446.17215,[M-H]-,20.0,test,CCOC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(NC(=O)c2ccco2)c1 +550340,CCOC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(NC(=O)c2ccco2)c1,446.17215,[M-H]-,20.0,test,CCOC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(NC(=O)c2ccco2)c1 +550341,CCOC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(NC(=O)c2ccco2)c1,446.17215,[M-H]-,45.0,test,CCOC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(NC(=O)c2ccco2)c1 +550342,CCOC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(NC(=O)c2ccco2)c1,446.17215,[M-H]-,60.0,test,CCOC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(NC(=O)c2ccco2)c1 +550343,COc1ccc(OC)c(-c2cc(C(=O)N3CCC4(CC3)OC(=O)c3ccccc34)n(C)n2)c1,492.17762,[M+FA]-,20.0,test,COc1ccc(OC)c(-c2cc(C(=O)N3CCC4(CC3)OC(=O)c3ccccc34)n(C)n2)c1 +550344,COc1ccc(OC)c(-c2cc(C(=O)N3CCC4(CC3)OC(=O)c3ccccc34)n(C)n2)c1,492.17762,[M+FA]-,20.0,test,COc1ccc(OC)c(-c2cc(C(=O)N3CCC4(CC3)OC(=O)c3ccccc34)n(C)n2)c1 +550345,COc1ccc(OC)c(-c2cc(C(=O)N3CCC4(CC3)OC(=O)c3ccccc34)n(C)n2)c1,492.17762,[M+FA]-,60.0,test,COc1ccc(OC)c(-c2cc(C(=O)N3CCC4(CC3)OC(=O)c3ccccc34)n(C)n2)c1 +550346,COc1ccc(OC)c(-c2cc(C(=O)N3CCC4(CC3)OC(=O)c3ccccc34)n(C)n2)c1,448.1867,[M+H]+,20.0,test,COc1ccc(OC)c(-c2cc(C(=O)N3CCC4(CC3)OC(=O)c3ccccc34)n(C)n2)c1 +550347,COc1ccc(OC)c(-c2cc(C(=O)N3CCC4(CC3)OC(=O)c3ccccc34)n(C)n2)c1,448.1867,[M+H]+,20.0,test,COc1ccc(OC)c(-c2cc(C(=O)N3CCC4(CC3)OC(=O)c3ccccc34)n(C)n2)c1 +550348,COc1ccc(OC)c(-c2cc(C(=O)N3CCC4(CC3)OC(=O)c3ccccc34)n(C)n2)c1,448.1867,[M+H]+,45.0,test,COc1ccc(OC)c(-c2cc(C(=O)N3CCC4(CC3)OC(=O)c3ccccc34)n(C)n2)c1 +550349,COc1ccc(OC)c(-c2cc(C(=O)N3CCC4(CC3)OC(=O)c3ccccc34)n(C)n2)c1,448.1867,[M+H]+,60.0,test,COc1ccc(OC)c(-c2cc(C(=O)N3CCC4(CC3)OC(=O)c3ccccc34)n(C)n2)c1 +550350,COc1ccc(OC)c(-c2cc(C(=O)N3CCC4(CC3)OC(=O)c3ccccc34)n(C)n2)c1,448.1867,[M+H]+,20.0,test,COc1ccc(OC)c(-c2cc(C(=O)N3CCC4(CC3)OC(=O)c3ccccc34)n(C)n2)c1 +550351,CCN1C(=O)c2cc(NC(=O)NCc3ccc(OC)c(OC)c3)ccc2Oc2ccccc21,448.1867,[M+H]+,20.0,test,CCN1C(=O)c2cc(NC(=O)NCc3ccc(OC)c(OC)c3)ccc2Oc2ccccc21 +550352,CCN1C(=O)c2cc(NC(=O)NCc3ccc(OC)c(OC)c3)ccc2Oc2ccccc21,448.1867,[M+H]+,20.0,test,CCN1C(=O)c2cc(NC(=O)NCc3ccc(OC)c(OC)c3)ccc2Oc2ccccc21 +550353,CCN1C(=O)c2cc(NC(=O)NCc3ccc(OC)c(OC)c3)ccc2Oc2ccccc21,448.1867,[M+H]+,60.0,test,CCN1C(=O)c2cc(NC(=O)NCc3ccc(OC)c(OC)c3)ccc2Oc2ccccc21 +550354,CCN1C(=O)c2cc(NC(=O)NCc3ccc(OC)c(OC)c3)ccc2Oc2ccccc21,448.1867,[M+H]+,15.0,test,CCN1C(=O)c2cc(NC(=O)NCc3ccc(OC)c(OC)c3)ccc2Oc2ccccc21 +550355,CCN1C(=O)c2cc(NC(=O)NCc3ccc(OC)c(OC)c3)ccc2Oc2ccccc21,448.1867,[M+H]+,20.0,test,CCN1C(=O)c2cc(NC(=O)NCc3ccc(OC)c(OC)c3)ccc2Oc2ccccc21 +550356,CCOC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(NC(=O)c2ccco2)c1,448.1867,[M+H]+,20.0,test,CCOC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(NC(=O)c2ccco2)c1 +550357,CCOC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(NC(=O)c2ccco2)c1,448.1867,[M+H]+,20.0,test,CCOC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(NC(=O)c2ccco2)c1 +550358,CCOC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(NC(=O)c2ccco2)c1,448.1867,[M+H]+,45.0,test,CCOC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(NC(=O)c2ccco2)c1 +550359,CCOC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(NC(=O)c2ccco2)c1,448.1867,[M+H]+,60.0,test,CCOC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(NC(=O)c2ccco2)c1 +550360,CCOC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(NC(=O)c2ccco2)c1,448.1867,[M+H]+,20.0,test,CCOC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(NC(=O)c2ccco2)c1 +550361,CCOC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(NC(=O)c2ccco2)c1,448.1867,[M+H]+,45.0,test,CCOC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(NC(=O)c2ccco2)c1 +550362,CCOC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(NC(=O)c2ccco2)c1,448.1867,[M+H]+,60.0,test,CCOC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(NC(=O)c2ccco2)c1 +550363,CCOC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(NC(=O)c2ccco2)c1,448.1867,[M+H]+,20.0,test,CCOC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(NC(=O)c2ccco2)c1 +550364,CCOc1nc2ccccc2n1Cc1ccc(NC(=O)N2CC(c3cnccc3)C2)cc1,426.19355,[M-H]-,20.0,test,CCOc1nc2ccccc2n1Cc1ccc(NC(=O)N2CC(c3cccnc3)C2)cc1 +550365,CCOc1nc2ccccc2n1Cc1ccc(NC(=O)N2CC(c3cnccc3)C2)cc1,426.19355,[M-H]-,20.0,test,CCOc1nc2ccccc2n1Cc1ccc(NC(=O)N2CC(c3cccnc3)C2)cc1 +550366,CCOc1nc2ccccc2n1Cc1ccc(NC(=O)N2CC(c3cnccc3)C2)cc1,426.19355,[M-H]-,60.0,test,CCOc1nc2ccccc2n1Cc1ccc(NC(=O)N2CC(c3cccnc3)C2)cc1 +550367,CCOc1nc2ccccc2n1Cc1ccc(NC(=O)N2CC(c3cnccc3)C2)cc1,428.2081,[M+H]+,20.0,test,CCOc1nc2ccccc2n1Cc1ccc(NC(=O)N2CC(c3cccnc3)C2)cc1 +550368,CCOc1nc2ccccc2n1Cc1ccc(NC(=O)N2CC(c3cnccc3)C2)cc1,428.2081,[M+H]+,20.0,test,CCOc1nc2ccccc2n1Cc1ccc(NC(=O)N2CC(c3cccnc3)C2)cc1 +550369,CCOc1nc2ccccc2n1Cc1ccc(NC(=O)N2CC(c3cnccc3)C2)cc1,428.2081,[M+H]+,60.0,test,CCOc1nc2ccccc2n1Cc1ccc(NC(=O)N2CC(c3cccnc3)C2)cc1 +550370,CCOc1nc2ccccc2n1Cc1ccc(NC(=O)N2CC(c3cnccc3)C2)cc1,428.2081,[M+H]+,30.0,test,CCOc1nc2ccccc2n1Cc1ccc(NC(=O)N2CC(c3cccnc3)C2)cc1 +550371,CCOc1nc2ccccc2n1Cc1ccc(NC(=O)N2CC(c3cnccc3)C2)cc1,428.2081,[M+H]+,20.0,test,CCOc1nc2ccccc2n1Cc1ccc(NC(=O)N2CC(c3cccnc3)C2)cc1 +550372,CCCC12CN(C(=O)c3ccccc3Cl)CC(C)(CN(C(=O)c3ccccc3Cl)C1)C2=O,473.13932,[M+H]+,20.0,test,CCCC12CN(C(=O)c3ccccc3Cl)CC(C)(CN(C(=O)c3ccccc3Cl)C1)C2=O +550373,CCCC12CN(C(=O)c3ccccc3Cl)CC(C)(CN(C(=O)c3ccccc3Cl)C1)C2=O,473.13932,[M+H]+,20.0,test,CCCC12CN(C(=O)c3ccccc3Cl)CC(C)(CN(C(=O)c3ccccc3Cl)C1)C2=O +550374,CCCC12CN(C(=O)c3ccccc3Cl)CC(C)(CN(C(=O)c3ccccc3Cl)C1)C2=O,473.13932,[M+H]+,60.0,test,CCCC12CN(C(=O)c3ccccc3Cl)CC(C)(CN(C(=O)c3ccccc3Cl)C1)C2=O +550375,CCCC12CN(C(=O)c3ccccc3Cl)CC(C)(CN(C(=O)c3ccccc3Cl)C1)C2=O,473.13932,[M+H]+,30.0,test,CCCC12CN(C(=O)c3ccccc3Cl)CC(C)(CN(C(=O)c3ccccc3Cl)C1)C2=O +550376,CCCC12CN(C(=O)c3ccccc3Cl)CC(C)(CN(C(=O)c3ccccc3Cl)C1)C2=O,473.13932,[M+H]+,20.0,test,CCCC12CN(C(=O)c3ccccc3Cl)CC(C)(CN(C(=O)c3ccccc3Cl)C1)C2=O +550377,C[C@@H](OC[C@@]1(c2ccccc2)CC[C@]2(CCC(=O)N2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,545.18805,[M+FA]-,20.0,test,C[C@@H](OC[C@@]1(c2ccccc2)CC[C@]2(CCC(=O)N2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 +550378,C[C@@H](OC[C@@]1(c2ccccc2)CC[C@]2(CCC(=O)N2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,545.18805,[M+FA]-,60.0,test,C[C@@H](OC[C@@]1(c2ccccc2)CC[C@]2(CCC(=O)N2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 +550379,C[C@@H](OC[C@@]1(c2ccccc2)CC[C@]2(CCC(=O)N2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,545.18805,[M+FA]-,15.0,test,C[C@@H](OC[C@@]1(c2ccccc2)CC[C@]2(CCC(=O)N2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 +550380,C[C@@H](OC[C@@]1(c2ccccc2)CC[C@]2(CCC(=O)N2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,545.18805,[M+FA]-,20.0,test,C[C@@H](OC[C@@]1(c2ccccc2)CC[C@]2(CCC(=O)N2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 +550381,C[C@@H](OC[C@@]1(c2ccccc2)CC[C@]2(CCC(=O)N2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,545.18805,[M+FA]-,60.0,test,C[C@@H](OC[C@@]1(c2ccccc2)CC[C@]2(CCC(=O)N2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 +550382,C[C@@H](OC[C@@]1(c2ccccc2)CC[C@]2(CCC(=O)N2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,545.18805,[M+FA]-,15.0,test,C[C@@H](OC[C@@]1(c2ccccc2)CC[C@]2(CCC(=O)N2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 +550383,C[C@@H](OC[C@@]1(c2ccccc2)CC[C@]2(CCC(=O)N2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,545.18805,[M+FA]-,20.0,test,C[C@@H](OC[C@@]1(c2ccccc2)CC[C@]2(CCC(=O)N2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 +550384,C[C@@H](OC[C@@]1(c2ccccc2)CC[C@]2(CCC(=O)N2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,501.19712,[M+H]+,20.0,test,C[C@@H](OC[C@@]1(c2ccccc2)CC[C@]2(CCC(=O)N2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 +550385,C[C@@H](OC[C@@]1(c2ccccc2)CC[C@]2(CCC(=O)N2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,501.19712,[M+H]+,20.0,test,C[C@@H](OC[C@@]1(c2ccccc2)CC[C@]2(CCC(=O)N2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 +550386,C[C@@H](OC[C@@]1(c2ccccc2)CC[C@]2(CCC(=O)N2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,501.19712,[M+H]+,60.0,test,C[C@@H](OC[C@@]1(c2ccccc2)CC[C@]2(CCC(=O)N2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 +550387,C[C@@H](OC[C@@]1(c2ccccc2)CC[C@]2(CCC(=O)N2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,501.19712,[M+H]+,30.0,test,C[C@@H](OC[C@@]1(c2ccccc2)CC[C@]2(CCC(=O)N2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 +550388,C[C@@H](OC[C@@]1(c2ccccc2)CC[C@]2(CCC(=O)N2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,501.19712,[M+H]+,20.0,test,C[C@@H](OC[C@@]1(c2ccccc2)CC[C@]2(CCC(=O)N2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 +550389,C[C@@H](OC[C@@]1(c2ccccc2)CC[C@]2(CCC(=O)N2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,501.19712,[M+H]+,60.0,test,C[C@@H](OC[C@@]1(c2ccccc2)CC[C@]2(CCC(=O)N2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 +550390,C[C@@H](OC[C@@]1(c2ccccc2)CC[C@]2(CCC(=O)N2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,501.19712,[M+H]+,30.0,test,C[C@@H](OC[C@@]1(c2ccccc2)CC[C@]2(CCC(=O)N2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 +550391,C[C@@H](OC[C@@]1(c2ccccc2)CC[C@]2(CCC(=O)N2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,501.19712,[M+H]+,20.0,test,C[C@@H](OC[C@@]1(c2ccccc2)CC[C@]2(CCC(=O)N2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 +550392,C[C@@H](OC[C@@]1(c2ccccc2)CC[C@]2(CCC(=O)N2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,545.18805,[M+FA]-,20.0,test,C[C@@H](OC[C@@]1(c2ccccc2)CC[C@]2(CCC(=O)N2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 +550393,C[C@@H](OC[C@@]1(c2ccccc2)CC[C@]2(CCC(=O)N2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,545.18805,[M+FA]-,60.0,test,C[C@@H](OC[C@@]1(c2ccccc2)CC[C@]2(CCC(=O)N2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 +550394,C[C@@H](OC[C@@]1(c2ccccc2)CC[C@]2(CCC(=O)N2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,545.18805,[M+FA]-,15.0,test,C[C@@H](OC[C@@]1(c2ccccc2)CC[C@]2(CCC(=O)N2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 +550395,C[C@@H](OC[C@@]1(c2ccccc2)CC[C@]2(CCC(=O)N2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,545.18805,[M+FA]-,20.0,test,C[C@@H](OC[C@@]1(c2ccccc2)CC[C@]2(CCC(=O)N2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 +550396,C[C@@H](OC[C@@]1(c2ccccc2)CC[C@]2(CCC(=O)N2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,545.18805,[M+FA]-,60.0,test,C[C@@H](OC[C@@]1(c2ccccc2)CC[C@]2(CCC(=O)N2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 +550397,C[C@@H](OC[C@@]1(c2ccccc2)CC[C@]2(CCC(=O)N2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,545.18805,[M+FA]-,15.0,test,C[C@@H](OC[C@@]1(c2ccccc2)CC[C@]2(CCC(=O)N2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 +550398,C[C@@H](OC[C@@]1(c2ccccc2)CC[C@]2(CCC(=O)N2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,545.18805,[M+FA]-,20.0,test,C[C@@H](OC[C@@]1(c2ccccc2)CC[C@]2(CCC(=O)N2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 +550399,C[C@@H](OC[C@@]1(c2ccccc2)CC[C@]2(CCC(=O)N2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,501.19712,[M+H]+,20.0,test,C[C@@H](OC[C@@]1(c2ccccc2)CC[C@]2(CCC(=O)N2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 +550400,C[C@@H](OC[C@@]1(c2ccccc2)CC[C@]2(CCC(=O)N2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,501.19712,[M+H]+,20.0,test,C[C@@H](OC[C@@]1(c2ccccc2)CC[C@]2(CCC(=O)N2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 +550401,C[C@@H](OC[C@@]1(c2ccccc2)CC[C@]2(CCC(=O)N2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,501.19712,[M+H]+,60.0,test,C[C@@H](OC[C@@]1(c2ccccc2)CC[C@]2(CCC(=O)N2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 +550402,C[C@@H](OC[C@@]1(c2ccccc2)CC[C@]2(CCC(=O)N2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,501.19712,[M+H]+,30.0,test,C[C@@H](OC[C@@]1(c2ccccc2)CC[C@]2(CCC(=O)N2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 +550403,C[C@@H](OC[C@@]1(c2ccccc2)CC[C@]2(CCC(=O)N2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,501.19712,[M+H]+,20.0,test,C[C@@H](OC[C@@]1(c2ccccc2)CC[C@]2(CCC(=O)N2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 +550404,C[C@@H](OC[C@@]1(c2ccccc2)CC[C@]2(CCC(=O)N2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,501.19712,[M+H]+,60.0,test,C[C@@H](OC[C@@]1(c2ccccc2)CC[C@]2(CCC(=O)N2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 +550405,C[C@@H](OC[C@@]1(c2ccccc2)CC[C@]2(CCC(=O)N2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,501.19712,[M+H]+,30.0,test,C[C@@H](OC[C@@]1(c2ccccc2)CC[C@]2(CCC(=O)N2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 +550406,C[C@@H](OC[C@@]1(c2ccccc2)CC[C@]2(CCC(=O)N2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,501.19712,[M+H]+,20.0,test,C[C@@H](OC[C@@]1(c2ccccc2)CC[C@]2(CCC(=O)N2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 +550407,O=C(CC1(n2cccc2)CCSCC1)NC(c1ccccc1)c1nc2ccccc2[nH]1,429.17546,[M-H]-,20.0,test,O=C(CC1(n2cccc2)CCSCC1)NC(c1ccccc1)c1nc2ccccc2[nH]1 +550408,O=C(CC1(n2cccc2)CCSCC1)NC(c1ccccc1)c1nc2ccccc2[nH]1,429.17546,[M-H]-,20.0,test,O=C(CC1(n2cccc2)CCSCC1)NC(c1ccccc1)c1nc2ccccc2[nH]1 +550409,O=C(CC1(n2cccc2)CCSCC1)NC(c1ccccc1)c1nc2ccccc2[nH]1,429.17546,[M-H]-,60.0,test,O=C(CC1(n2cccc2)CCSCC1)NC(c1ccccc1)c1nc2ccccc2[nH]1 +550410,O=C(CC1(n2cccc2)CCSCC1)NC(c1ccccc1)c1nc2ccccc2[nH]1,429.17546,[M-H]-,30.0,test,O=C(CC1(n2cccc2)CCSCC1)NC(c1ccccc1)c1nc2ccccc2[nH]1 +550411,O=C(CC1(n2cccc2)CCSCC1)NC(c1ccccc1)c1nc2ccccc2[nH]1,429.17546,[M-H]-,20.0,test,O=C(CC1(n2cccc2)CCSCC1)NC(c1ccccc1)c1nc2ccccc2[nH]1 +550412,O=C(CC1(n2cccc2)CCSCC1)NC(c1ccccc1)c1nc2ccccc2[nH]1,465.15213,[M+Cl]-,20.0,test,O=C(CC1(n2cccc2)CCSCC1)NC(c1ccccc1)c1nc2ccccc2[nH]1 +550413,O=C(CC1(n2cccc2)CCSCC1)NC(c1ccccc1)c1nc2ccccc2[nH]1,465.15213,[M+Cl]-,20.0,test,O=C(CC1(n2cccc2)CCSCC1)NC(c1ccccc1)c1nc2ccccc2[nH]1 +550414,O=C(CC1(n2cccc2)CCSCC1)NC(c1ccccc1)c1nc2ccccc2[nH]1,465.15213,[M+Cl]-,60.0,test,O=C(CC1(n2cccc2)CCSCC1)NC(c1ccccc1)c1nc2ccccc2[nH]1 +550415,O=C(CC1(n2cccc2)CCSCC1)NC(c1ccccc1)c1nc2ccccc2[nH]1,465.15213,[M+Cl]-,15.0,test,O=C(CC1(n2cccc2)CCSCC1)NC(c1ccccc1)c1nc2ccccc2[nH]1 +550416,O=C(CC1(n2cccc2)CCSCC1)NC(c1ccccc1)c1nc2ccccc2[nH]1,465.15213,[M+Cl]-,20.0,test,O=C(CC1(n2cccc2)CCSCC1)NC(c1ccccc1)c1nc2ccccc2[nH]1 +550417,O=C(CC1(n2cccc2)CCSCC1)NC(c1ccccc1)c1nc2ccccc2[nH]1,475.18093,[M+FA]-,20.0,test,O=C(CC1(n2cccc2)CCSCC1)NC(c1ccccc1)c1nc2ccccc2[nH]1 +550418,O=C(CC1(n2cccc2)CCSCC1)NC(c1ccccc1)c1nc2ccccc2[nH]1,475.18093,[M+FA]-,20.0,test,O=C(CC1(n2cccc2)CCSCC1)NC(c1ccccc1)c1nc2ccccc2[nH]1 +550419,O=C(CC1(n2cccc2)CCSCC1)NC(c1ccccc1)c1nc2ccccc2[nH]1,475.18093,[M+FA]-,60.0,test,O=C(CC1(n2cccc2)CCSCC1)NC(c1ccccc1)c1nc2ccccc2[nH]1 +550420,O=C(CC1(n2cccc2)CCSCC1)NC(c1ccccc1)c1nc2ccccc2[nH]1,475.18093,[M+FA]-,30.0,test,O=C(CC1(n2cccc2)CCSCC1)NC(c1ccccc1)c1nc2ccccc2[nH]1 +550421,O=C(CC1(n2cccc2)CCSCC1)NC(c1ccccc1)c1nc2ccccc2[nH]1,475.18093,[M+FA]-,20.0,test,O=C(CC1(n2cccc2)CCSCC1)NC(c1ccccc1)c1nc2ccccc2[nH]1 +550422,O=C(CC1(n2cccc2)CCSCC1)NC(c1ccccc1)c1nc2ccccc2[nH]1,431.19001,[M+H]+,20.0,test,O=C(CC1(n2cccc2)CCSCC1)NC(c1ccccc1)c1nc2ccccc2[nH]1 +550423,O=C(CC1(n2cccc2)CCSCC1)NC(c1ccccc1)c1nc2ccccc2[nH]1,431.19001,[M+H]+,20.0,test,O=C(CC1(n2cccc2)CCSCC1)NC(c1ccccc1)c1nc2ccccc2[nH]1 +550424,O=C(CC1(n2cccc2)CCSCC1)NC(c1ccccc1)c1nc2ccccc2[nH]1,431.19001,[M+H]+,30.0,test,O=C(CC1(n2cccc2)CCSCC1)NC(c1ccccc1)c1nc2ccccc2[nH]1 +550425,O=C(CC1(n2cccc2)CCSCC1)NC(c1ccccc1)c1nc2ccccc2[nH]1,431.19001,[M+H]+,60.0,test,O=C(CC1(n2cccc2)CCSCC1)NC(c1ccccc1)c1nc2ccccc2[nH]1 +550426,O=C(CC1(n2cccc2)CCSCC1)NC(c1ccccc1)c1nc2ccccc2[nH]1,431.19001,[M+H]+,20.0,test,O=C(CC1(n2cccc2)CCSCC1)NC(c1ccccc1)c1nc2ccccc2[nH]1 +550427,O=C(CC1(n2cccc2)CCSCC1)NC(c1ccccc1)c1nc2ccccc2[nH]1,431.19001,[M+H]+,45.0,test,O=C(CC1(n2cccc2)CCSCC1)NC(c1ccccc1)c1nc2ccccc2[nH]1 +550428,O=C(CC1(n2cccc2)CCSCC1)NC(c1ccccc1)c1nc2ccccc2[nH]1,431.19001,[M+H]+,60.0,test,O=C(CC1(n2cccc2)CCSCC1)NC(c1ccccc1)c1nc2ccccc2[nH]1 +550429,O=C(CC1(n2cccc2)CCSCC1)NC(c1ccccc1)c1nc2ccccc2[nH]1,431.19001,[M+H]+,20.0,test,O=C(CC1(n2cccc2)CCSCC1)NC(c1ccccc1)c1nc2ccccc2[nH]1 +550430,Cc1cnc(-c2ccc(OC(F)(F)F)cc2)n1Cc1ccccc1OCCC[C@@H](C)CC(=O)O,475.18502,[M-H]-,20.0,test,Cc1cnc(-c2ccc(OC(F)(F)F)cc2)n1Cc1ccccc1OCCC[C@@H](C)CC(=O)O +550431,Cc1cnc(-c2ccc(OC(F)(F)F)cc2)n1Cc1ccccc1OCCC[C@@H](C)CC(=O)O,475.18502,[M-H]-,20.0,test,Cc1cnc(-c2ccc(OC(F)(F)F)cc2)n1Cc1ccccc1OCCC[C@@H](C)CC(=O)O +550432,Cc1cnc(-c2ccc(OC(F)(F)F)cc2)n1Cc1ccccc1OCCC[C@@H](C)CC(=O)O,475.18502,[M-H]-,60.0,test,Cc1cnc(-c2ccc(OC(F)(F)F)cc2)n1Cc1ccccc1OCCC[C@@H](C)CC(=O)O +550433,Cc1cnc(-c2ccc(OC(F)(F)F)cc2)n1Cc1ccccc1OCCC[C@@H](C)CC(=O)O,475.18502,[M-H]-,15.0,test,Cc1cnc(-c2ccc(OC(F)(F)F)cc2)n1Cc1ccccc1OCCC[C@@H](C)CC(=O)O +550434,Cc1cnc(-c2ccc(OC(F)(F)F)cc2)n1Cc1ccccc1OCCC[C@@H](C)CC(=O)O,475.18502,[M-H]-,20.0,test,Cc1cnc(-c2ccc(OC(F)(F)F)cc2)n1Cc1ccccc1OCCC[C@@H](C)CC(=O)O +550435,Cc1cnc(-c2ccc(OC(F)(F)F)cc2)n1Cc1ccccc1OCCC[C@@H](C)CC(=O)O,475.18502,[M-H]-,60.0,test,Cc1cnc(-c2ccc(OC(F)(F)F)cc2)n1Cc1ccccc1OCCC[C@@H](C)CC(=O)O +550436,Cc1cnc(-c2ccc(OC(F)(F)F)cc2)n1Cc1ccccc1OCCC[C@@H](C)CC(=O)O,475.18502,[M-H]-,15.0,test,Cc1cnc(-c2ccc(OC(F)(F)F)cc2)n1Cc1ccccc1OCCC[C@@H](C)CC(=O)O +550437,Cc1cnc(-c2ccc(OC(F)(F)F)cc2)n1Cc1ccccc1OCCC[C@@H](C)CC(=O)O,475.18502,[M-H]-,20.0,test,Cc1cnc(-c2ccc(OC(F)(F)F)cc2)n1Cc1ccccc1OCCC[C@@H](C)CC(=O)O +550438,Cc1cnc(-c2ccc(OC(F)(F)F)cc2)n1Cc1ccccc1OCCC[C@@H](C)CC(=O)O,511.16169,[M+Cl]-,20.0,test,Cc1cnc(-c2ccc(OC(F)(F)F)cc2)n1Cc1ccccc1OCCC[C@@H](C)CC(=O)O +550439,Cc1cnc(-c2ccc(OC(F)(F)F)cc2)n1Cc1ccccc1OCCC[C@@H](C)CC(=O)O,511.16169,[M+Cl]-,20.0,test,Cc1cnc(-c2ccc(OC(F)(F)F)cc2)n1Cc1ccccc1OCCC[C@@H](C)CC(=O)O +550440,Cc1cnc(-c2ccc(OC(F)(F)F)cc2)n1Cc1ccccc1OCCC[C@@H](C)CC(=O)O,511.16169,[M+Cl]-,60.0,test,Cc1cnc(-c2ccc(OC(F)(F)F)cc2)n1Cc1ccccc1OCCC[C@@H](C)CC(=O)O +550441,Cc1cnc(-c2ccc(OC(F)(F)F)cc2)n1Cc1ccccc1OCCC[C@@H](C)CC(=O)O,511.16169,[M+Cl]-,15.0,test,Cc1cnc(-c2ccc(OC(F)(F)F)cc2)n1Cc1ccccc1OCCC[C@@H](C)CC(=O)O +550442,Cc1cnc(-c2ccc(OC(F)(F)F)cc2)n1Cc1ccccc1OCCC[C@@H](C)CC(=O)O,511.16169,[M+Cl]-,20.0,test,Cc1cnc(-c2ccc(OC(F)(F)F)cc2)n1Cc1ccccc1OCCC[C@@H](C)CC(=O)O +550443,Cc1cnc(-c2ccc(OC(F)(F)F)cc2)n1Cc1ccccc1OCCC[C@@H](C)CC(=O)O,477.19957,[M+H]+,20.0,test,Cc1cnc(-c2ccc(OC(F)(F)F)cc2)n1Cc1ccccc1OCCC[C@@H](C)CC(=O)O +550444,Cc1cnc(-c2ccc(OC(F)(F)F)cc2)n1Cc1ccccc1OCCC[C@@H](C)CC(=O)O,477.19957,[M+H]+,20.0,test,Cc1cnc(-c2ccc(OC(F)(F)F)cc2)n1Cc1ccccc1OCCC[C@@H](C)CC(=O)O +550445,Cc1cnc(-c2ccc(OC(F)(F)F)cc2)n1Cc1ccccc1OCCC[C@@H](C)CC(=O)O,477.19957,[M+H]+,60.0,test,Cc1cnc(-c2ccc(OC(F)(F)F)cc2)n1Cc1ccccc1OCCC[C@@H](C)CC(=O)O +550446,Cc1cnc(-c2ccc(OC(F)(F)F)cc2)n1Cc1ccccc1OCCC[C@@H](C)CC(=O)O,477.19957,[M+H]+,30.0,test,Cc1cnc(-c2ccc(OC(F)(F)F)cc2)n1Cc1ccccc1OCCC[C@@H](C)CC(=O)O +550447,Cc1cnc(-c2ccc(OC(F)(F)F)cc2)n1Cc1ccccc1OCCC[C@@H](C)CC(=O)O,477.19957,[M+H]+,20.0,test,Cc1cnc(-c2ccc(OC(F)(F)F)cc2)n1Cc1ccccc1OCCC[C@@H](C)CC(=O)O +550448,Cc1cnc(-c2ccc(OC(F)(F)F)cc2)n1Cc1ccccc1OCCC[C@@H](C)CC(=O)O,477.19957,[M+H]+,60.0,test,Cc1cnc(-c2ccc(OC(F)(F)F)cc2)n1Cc1ccccc1OCCC[C@@H](C)CC(=O)O +550449,Cc1cnc(-c2ccc(OC(F)(F)F)cc2)n1Cc1ccccc1OCCC[C@@H](C)CC(=O)O,477.19957,[M+H]+,30.0,test,Cc1cnc(-c2ccc(OC(F)(F)F)cc2)n1Cc1ccccc1OCCC[C@@H](C)CC(=O)O +550450,Cc1cnc(-c2ccc(OC(F)(F)F)cc2)n1Cc1ccccc1OCCC[C@@H](C)CC(=O)O,477.19957,[M+H]+,20.0,test,Cc1cnc(-c2ccc(OC(F)(F)F)cc2)n1Cc1ccccc1OCCC[C@@H](C)CC(=O)O +550451,CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCNC)cc1)c1ccccc1,374.21146,[M+H]+,20.0,test,CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCNC)cc1)c1ccccc1 +550452,CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCNC)cc1)c1ccccc1,374.21146,[M+H]+,20.0,test,CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCNC)cc1)c1ccccc1 +550453,CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCNC)cc1)c1ccccc1,374.21146,[M+H]+,60.0,test,CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCNC)cc1)c1ccccc1 +550454,CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCNC)cc1)c1ccccc1,374.21146,[M+H]+,30.0,test,CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCNC)cc1)c1ccccc1 +550455,CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCNC)cc1)c1ccccc1,374.21146,[M+H]+,20.0,test,CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCNC)cc1)c1ccccc1 +550456,CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCNC)cc1)c1ccccc1,374.21146,[M+H]+,30.0,test,CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCNC)cc1)c1ccccc1 +550457,CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCNC)cc1)c1ccccc1,374.21146,[M+H]+,20.0,test,CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCNC)cc1)c1ccccc1 +550458,CC/C(=C(/c1ccc(O)cc1)c1ccc(OCCNC)cc1)c1ccccc1,374.21146,[M+H]+,20.0,test,CC/C(=C(/c1ccc(O)cc1)c1ccc(OCCNC)cc1)c1ccccc1 +550459,CC/C(=C(/c1ccc(O)cc1)c1ccc(OCCNC)cc1)c1ccccc1,374.21146,[M+H]+,20.0,test,CC/C(=C(/c1ccc(O)cc1)c1ccc(OCCNC)cc1)c1ccccc1 +550460,CC/C(=C(/c1ccc(O)cc1)c1ccc(OCCNC)cc1)c1ccccc1,374.21146,[M+H]+,60.0,test,CC/C(=C(/c1ccc(O)cc1)c1ccc(OCCNC)cc1)c1ccccc1 +550461,CC/C(=C(/c1ccc(O)cc1)c1ccc(OCCNC)cc1)c1ccccc1,374.21146,[M+H]+,30.0,test,CC/C(=C(/c1ccc(O)cc1)c1ccc(OCCNC)cc1)c1ccccc1 +550462,CC/C(=C(/c1ccc(O)cc1)c1ccc(OCCNC)cc1)c1ccccc1,374.21146,[M+H]+,20.0,test,CC/C(=C(/c1ccc(O)cc1)c1ccc(OCCNC)cc1)c1ccccc1 +550463,CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCNC)cc1)c1ccccc1,374.21146,[M+H]+,20.0,test,CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCNC)cc1)c1ccccc1 +550464,CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCNC)cc1)c1ccccc1,374.21146,[M+H]+,20.0,test,CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCNC)cc1)c1ccccc1 +550465,CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCNC)cc1)c1ccccc1,374.21146,[M+H]+,60.0,test,CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCNC)cc1)c1ccccc1 +550466,CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCNC)cc1)c1ccccc1,374.21146,[M+H]+,30.0,test,CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCNC)cc1)c1ccccc1 +550467,CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCNC)cc1)c1ccccc1,374.21146,[M+H]+,20.0,test,CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCNC)cc1)c1ccccc1 +550468,CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCNC)cc1)c1ccccc1,374.21146,[M+H]+,60.0,test,CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCNC)cc1)c1ccccc1 +550469,CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCNC)cc1)c1ccccc1,374.21146,[M+H]+,30.0,test,CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCNC)cc1)c1ccccc1 +550470,CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCNC)cc1)c1ccccc1,374.21146,[M+H]+,20.0,test,CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCNC)cc1)c1ccccc1 +550471,CCCC(NC(=O)/C(C#N)=C/c1c(Cl)ccc(Cl)n1)c1ccc(OCCN2CCOCC2)cc1,501.14657,[M-H]-,20.0,test,CCCC(NC(=O)/C(C#N)=C/c1nc(Cl)ccc1Cl)c1ccc(OCCN2CCOCC2)cc1 +550472,CCCC(NC(=O)/C(C#N)=C/c1c(Cl)ccc(Cl)n1)c1ccc(OCCN2CCOCC2)cc1,501.14657,[M-H]-,20.0,test,CCCC(NC(=O)/C(C#N)=C/c1nc(Cl)ccc1Cl)c1ccc(OCCN2CCOCC2)cc1 +550473,CCCC(NC(=O)/C(C#N)=C/c1c(Cl)ccc(Cl)n1)c1ccc(OCCN2CCOCC2)cc1,501.14657,[M-H]-,15.0,test,CCCC(NC(=O)/C(C#N)=C/c1nc(Cl)ccc1Cl)c1ccc(OCCN2CCOCC2)cc1 +550474,CCCC(NC(=O)/C(C#N)=C/c1c(Cl)ccc(Cl)n1)c1ccc(OCCN2CCOCC2)cc1,503.16112,[M+H]+,20.0,test,CCCC(NC(=O)/C(C#N)=C/c1nc(Cl)ccc1Cl)c1ccc(OCCN2CCOCC2)cc1 +550475,CCCC(NC(=O)/C(C#N)=C/c1c(Cl)ccc(Cl)n1)c1ccc(OCCN2CCOCC2)cc1,503.16112,[M+H]+,20.0,test,CCCC(NC(=O)/C(C#N)=C/c1nc(Cl)ccc1Cl)c1ccc(OCCN2CCOCC2)cc1 +550476,CCCC(NC(=O)/C(C#N)=C/c1c(Cl)ccc(Cl)n1)c1ccc(OCCN2CCOCC2)cc1,503.16112,[M+H]+,60.0,test,CCCC(NC(=O)/C(C#N)=C/c1nc(Cl)ccc1Cl)c1ccc(OCCN2CCOCC2)cc1 +550477,CCCC(NC(=O)/C(C#N)=C/c1c(Cl)ccc(Cl)n1)c1ccc(OCCN2CCOCC2)cc1,503.16112,[M+H]+,30.0,test,CCCC(NC(=O)/C(C#N)=C/c1nc(Cl)ccc1Cl)c1ccc(OCCN2CCOCC2)cc1 +550478,CCCC(NC(=O)/C(C#N)=C/c1c(Cl)ccc(Cl)n1)c1ccc(OCCN2CCOCC2)cc1,503.16112,[M+H]+,20.0,test,CCCC(NC(=O)/C(C#N)=C/c1nc(Cl)ccc1Cl)c1ccc(OCCN2CCOCC2)cc1 +550479,CN(CCCNC(=O)c1cc2c(cc1)nc1CCCCc1c2Cl)Cc1ccccc1,422.19937,[M+H]+,20.0,test,CN(CCCNC(=O)c1ccc2nc3c(c(Cl)c2c1)CCCC3)Cc1ccccc1 +550480,CN(CCCNC(=O)c1cc2c(cc1)nc1CCCCc1c2Cl)Cc1ccccc1,422.19937,[M+H]+,20.0,test,CN(CCCNC(=O)c1ccc2nc3c(c(Cl)c2c1)CCCC3)Cc1ccccc1 +550481,CN(CCCNC(=O)c1cc2c(cc1)nc1CCCCc1c2Cl)Cc1ccccc1,422.19937,[M+H]+,60.0,test,CN(CCCNC(=O)c1ccc2nc3c(c(Cl)c2c1)CCCC3)Cc1ccccc1 +550482,CN(CCCNC(=O)c1cc2c(cc1)nc1CCCCc1c2Cl)Cc1ccccc1,422.19937,[M+H]+,20.0,test,CN(CCCNC(=O)c1ccc2nc3c(c(Cl)c2c1)CCCC3)Cc1ccccc1 +550483,CN(CCCNC(=O)c1cc2c(cc1)nc1CCCCc1c2Cl)Cc1ccccc1,422.19937,[M+H]+,45.0,test,CN(CCCNC(=O)c1ccc2nc3c(c(Cl)c2c1)CCCC3)Cc1ccccc1 +550484,CN(CCCNC(=O)c1cc2c(cc1)nc1CCCCc1c2Cl)Cc1ccccc1,422.19937,[M+H]+,60.0,test,CN(CCCNC(=O)c1ccc2nc3c(c(Cl)c2c1)CCCC3)Cc1ccccc1 +550485,CN(CCCNC(=O)c1cc2c(cc1)nc1CCCCc1c2Cl)Cc1ccccc1,422.19937,[M+H]+,20.0,test,CN(CCCNC(=O)c1ccc2nc3c(c(Cl)c2c1)CCCC3)Cc1ccccc1 +550486,CN(CCCNC(=O)c1cc2c(cc1)nc1CCCCc1c2Cl)Cc1ccccc1,422.19937,[M+H]+,45.0,test,CN(CCCNC(=O)c1ccc2nc3c(c(Cl)c2c1)CCCC3)Cc1ccccc1 +550487,O=C(NC1CC1)C1CCN(Cc2cc3ccccc3n2Cc2cc(Cl)ccc2)CC1,422.19937,[M+H]+,20.0,test,O=C(NC1CC1)C1CCN(Cc2cc3ccccc3n2Cc2cccc(Cl)c2)CC1 +550488,O=C(NC1CC1)C1CCN(Cc2cc3ccccc3n2Cc2cc(Cl)ccc2)CC1,422.19937,[M+H]+,20.0,test,O=C(NC1CC1)C1CCN(Cc2cc3ccccc3n2Cc2cccc(Cl)c2)CC1 +550489,O=C(NC1CC1)C1CCN(Cc2cc3ccccc3n2Cc2cc(Cl)ccc2)CC1,422.19937,[M+H]+,60.0,test,O=C(NC1CC1)C1CCN(Cc2cc3ccccc3n2Cc2cccc(Cl)c2)CC1 +550490,O=C(NC1CC1)C1CCN(Cc2cc3ccccc3n2Cc2cc(Cl)ccc2)CC1,422.19937,[M+H]+,30.0,test,O=C(NC1CC1)C1CCN(Cc2cc3ccccc3n2Cc2cccc(Cl)c2)CC1 +550491,O=C(NC1CC1)C1CCN(Cc2cc3ccccc3n2Cc2cc(Cl)ccc2)CC1,422.19937,[M+H]+,20.0,test,O=C(NC1CC1)C1CCN(Cc2cc3ccccc3n2Cc2cccc(Cl)c2)CC1 +550492,O=C(NC1CC1)C1CCN(Cc2cc3ccccc3n2Cc2cc(Cl)ccc2)CC1,422.19937,[M+H]+,60.0,test,O=C(NC1CC1)C1CCN(Cc2cc3ccccc3n2Cc2cccc(Cl)c2)CC1 +550493,O=C(NC1CC1)C1CCN(Cc2cc3ccccc3n2Cc2cc(Cl)ccc2)CC1,422.19937,[M+H]+,30.0,test,O=C(NC1CC1)C1CCN(Cc2cc3ccccc3n2Cc2cccc(Cl)c2)CC1 +550494,O=C(NC1CC1)C1CCN(Cc2cc3ccccc3n2Cc2cc(Cl)ccc2)CC1,422.19937,[M+H]+,20.0,test,O=C(NC1CC1)C1CCN(Cc2cc3ccccc3n2Cc2cccc(Cl)c2)CC1 +550495,CN(C)CCn1cc(C(=O)N2CCC3(CC2)OCc2ccccc23)c2c1cc(Cl)cc2,438.19428,[M+H]+,20.0,test,CN(C)CCn1cc(C(=O)N2CCC3(CC2)OCc2ccccc23)c2ccc(Cl)cc21 +550496,CN(C)CCn1cc(C(=O)N2CCC3(CC2)OCc2ccccc23)c2c1cc(Cl)cc2,438.19428,[M+H]+,20.0,test,CN(C)CCn1cc(C(=O)N2CCC3(CC2)OCc2ccccc23)c2ccc(Cl)cc21 +550497,CN(C)CCn1cc(C(=O)N2CCC3(CC2)OCc2ccccc23)c2c1cc(Cl)cc2,438.19428,[M+H]+,60.0,test,CN(C)CCn1cc(C(=O)N2CCC3(CC2)OCc2ccccc23)c2ccc(Cl)cc21 +550498,CN(C)CCn1cc(C(=O)N2CCC3(CC2)OCc2ccccc23)c2c1cc(Cl)cc2,438.19428,[M+H]+,30.0,test,CN(C)CCn1cc(C(=O)N2CCC3(CC2)OCc2ccccc23)c2ccc(Cl)cc21 +550499,CN(C)CCn1cc(C(=O)N2CCC3(CC2)OCc2ccccc23)c2c1cc(Cl)cc2,438.19428,[M+H]+,20.0,test,CN(C)CCn1cc(C(=O)N2CCC3(CC2)OCc2ccccc23)c2ccc(Cl)cc21 +550500,CN(C)CCn1cc(C(=O)N2CCC3(CC2)OCc2ccccc23)c2c1cc(Cl)cc2,438.19428,[M+H]+,60.0,test,CN(C)CCn1cc(C(=O)N2CCC3(CC2)OCc2ccccc23)c2ccc(Cl)cc21 +550501,CN(C)CCn1cc(C(=O)N2CCC3(CC2)OCc2ccccc23)c2c1cc(Cl)cc2,438.19428,[M+H]+,30.0,test,CN(C)CCn1cc(C(=O)N2CCC3(CC2)OCc2ccccc23)c2ccc(Cl)cc21 +550502,CN(C)CCn1cc(C(=O)N2CCC3(CC2)OCc2ccccc23)c2c1cc(Cl)cc2,438.19428,[M+H]+,20.0,test,CN(C)CCn1cc(C(=O)N2CCC3(CC2)OCc2ccccc23)c2ccc(Cl)cc21 +550503,CCCc1nn2c(c1-c1ccc(OC)c(S(=O)(=O)Nc3ccc(CC)cc3)c1)NC(=O)CCC2=O,495.17077,[M-H]-,20.0,test,CCCc1nn2c(c1-c1ccc(OC)c(S(=O)(=O)Nc3ccc(CC)cc3)c1)NC(=O)CCC2=O +550504,CCCc1nn2c(c1-c1ccc(OC)c(S(=O)(=O)Nc3ccc(CC)cc3)c1)NC(=O)CCC2=O,495.17077,[M-H]-,20.0,test,CCCc1nn2c(c1-c1ccc(OC)c(S(=O)(=O)Nc3ccc(CC)cc3)c1)NC(=O)CCC2=O +550505,CCCc1nn2c(c1-c1ccc(OC)c(S(=O)(=O)Nc3ccc(CC)cc3)c1)NC(=O)CCC2=O,495.17077,[M-H]-,60.0,test,CCCc1nn2c(c1-c1ccc(OC)c(S(=O)(=O)Nc3ccc(CC)cc3)c1)NC(=O)CCC2=O +550506,CCCc1nn2c(c1-c1ccc(OC)c(S(=O)(=O)Nc3ccc(CC)cc3)c1)NC(=O)CCC2=O,495.17077,[M-H]-,60.0,test,CCCc1nn2c(c1-c1ccc(OC)c(S(=O)(=O)Nc3ccc(CC)cc3)c1)NC(=O)CCC2=O +550507,CCCc1nn2c(c1-c1ccc(OC)c(S(=O)(=O)Nc3ccc(CC)cc3)c1)NC(=O)CCC2=O,497.18532,[M+H]+,20.0,test,CCCc1nn2c(c1-c1ccc(OC)c(S(=O)(=O)Nc3ccc(CC)cc3)c1)NC(=O)CCC2=O +550508,CCCc1nn2c(c1-c1ccc(OC)c(S(=O)(=O)Nc3ccc(CC)cc3)c1)NC(=O)CCC2=O,497.18532,[M+H]+,20.0,test,CCCc1nn2c(c1-c1ccc(OC)c(S(=O)(=O)Nc3ccc(CC)cc3)c1)NC(=O)CCC2=O +550509,CCCc1nn2c(c1-c1ccc(OC)c(S(=O)(=O)Nc3ccc(CC)cc3)c1)NC(=O)CCC2=O,497.18532,[M+H]+,60.0,test,CCCc1nn2c(c1-c1ccc(OC)c(S(=O)(=O)Nc3ccc(CC)cc3)c1)NC(=O)CCC2=O +550510,CCCc1nn2c(c1-c1ccc(OC)c(S(=O)(=O)Nc3ccc(CC)cc3)c1)NC(=O)CCC2=O,497.18532,[M+H]+,30.0,test,CCCc1nn2c(c1-c1ccc(OC)c(S(=O)(=O)Nc3ccc(CC)cc3)c1)NC(=O)CCC2=O +550511,CCCc1nn2c(c1-c1ccc(OC)c(S(=O)(=O)Nc3ccc(CC)cc3)c1)NC(=O)CCC2=O,497.18532,[M+H]+,20.0,test,CCCc1nn2c(c1-c1ccc(OC)c(S(=O)(=O)Nc3ccc(CC)cc3)c1)NC(=O)CCC2=O +550512,CCCc1nn2c(c1-c1ccc(OC)c(S(=O)(=O)Nc3ccc(CC)cc3)c1)NC(=O)CCC2=O,497.18532,[M+H]+,30.0,test,CCCc1nn2c(c1-c1ccc(OC)c(S(=O)(=O)Nc3ccc(CC)cc3)c1)NC(=O)CCC2=O +550513,CCCc1nn2c(c1-c1ccc(OC)c(S(=O)(=O)Nc3ccc(CC)cc3)c1)NC(=O)CCC2=O,497.18532,[M+H]+,60.0,test,CCCc1nn2c(c1-c1ccc(OC)c(S(=O)(=O)Nc3ccc(CC)cc3)c1)NC(=O)CCC2=O +550514,CCCc1nn2c(c1-c1ccc(OC)c(S(=O)(=O)Nc3ccc(CC)cc3)c1)NC(=O)CCC2=O,497.18532,[M+H]+,20.0,test,CCCc1nn2c(c1-c1ccc(OC)c(S(=O)(=O)Nc3ccc(CC)cc3)c1)NC(=O)CCC2=O +550515,CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1nc3ccccc3c(C)n1)c(=O)n2C,473.2408,[M+H]+,20.0,test,CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C +550516,CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1nc3ccccc3c(C)n1)c(=O)n2C,473.2408,[M+H]+,20.0,test,CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C +550517,CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1nc3ccccc3c(C)n1)c(=O)n2C,473.2408,[M+H]+,60.0,test,CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C +550518,CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1nc3ccccc3c(C)n1)c(=O)n2C,473.2408,[M+H]+,20.0,test,CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C +550519,CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1nc3ccccc3c(C)n1)c(=O)n2C,473.2408,[M+H]+,45.0,test,CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C +550520,CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1nc3ccccc3c(C)n1)c(=O)n2C,495.22274,[M+Na]+,20.0,test,CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C +550521,CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1nc3ccccc3c(C)n1)c(=O)n2C,495.22274,[M+Na]+,20.0,test,CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C +550522,CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1nc3ccccc3c(C)n1)c(=O)n2C,495.22274,[M+Na]+,60.0,test,CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C +550523,CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1nc3ccccc3c(C)n1)c(=O)n2C,495.22274,[M+Na]+,15.0,test,CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C +550524,CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1nc3ccccc3c(C)n1)c(=O)n2C,495.22274,[M+Na]+,20.0,test,CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C +550525,CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1nc3ccccc3c(C)n1)c(=O)n2C,495.22274,[M+Na]+,60.0,test,CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C +550526,CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1nc3ccccc3c(C)n1)c(=O)n2C,495.22274,[M+Na]+,15.0,test,CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C +550527,CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1nc3ccccc3c(C)n1)c(=O)n2C,495.22274,[M+Na]+,20.0,test,CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C +550528,CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1nc3ccccc3c(C)n1)c(=O)n2C,473.2408,[M+H]+,20.0,test,CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C +550529,CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1nc3ccccc3c(C)n1)c(=O)n2C,473.2408,[M+H]+,20.0,test,CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C +550530,CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1nc3ccccc3c(C)n1)c(=O)n2C,473.2408,[M+H]+,60.0,test,CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C +550531,CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1nc3ccccc3c(C)n1)c(=O)n2C,473.2408,[M+H]+,20.0,test,CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C +550532,CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1nc3ccccc3c(C)n1)c(=O)n2C,473.2408,[M+H]+,45.0,test,CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C +550533,CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1nc3ccccc3c(C)n1)c(=O)n2C,473.2408,[M+H]+,60.0,test,CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C +550534,CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1nc3ccccc3c(C)n1)c(=O)n2C,473.2408,[M+H]+,20.0,test,CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C +550535,CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1nc3ccccc3c(C)n1)c(=O)n2C,473.2408,[M+H]+,45.0,test,CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C +550536,COc1c(CC(=O)c2c(O)cc3OC(C)(C)C(O)Cc3c2)ccc2c1C=CC(C)(C)O2,423.18131,[M-H]-,20.0,test,COc1c(CC(=O)c2cc3c(cc2O)OC(C)(C)C(O)C3)ccc2c1C=CC(C)(C)O2 +550537,COc1c(CC(=O)c2c(O)cc3OC(C)(C)C(O)Cc3c2)ccc2c1C=CC(C)(C)O2,423.18131,[M-H]-,20.0,test,COc1c(CC(=O)c2cc3c(cc2O)OC(C)(C)C(O)C3)ccc2c1C=CC(C)(C)O2 +550538,COc1c(CC(=O)c2c(O)cc3OC(C)(C)C(O)Cc3c2)ccc2c1C=CC(C)(C)O2,423.18131,[M-H]-,60.0,test,COc1c(CC(=O)c2cc3c(cc2O)OC(C)(C)C(O)C3)ccc2c1C=CC(C)(C)O2 +550539,COc1c(CC(=O)c2c(O)cc3OC(C)(C)C(O)Cc3c2)ccc2c1C=CC(C)(C)O2,423.18131,[M-H]-,20.0,test,COc1c(CC(=O)c2cc3c(cc2O)OC(C)(C)C(O)C3)ccc2c1C=CC(C)(C)O2 +550540,COc1c(CC(=O)c2c(O)cc3OC(C)(C)C(O)Cc3c2)ccc2c1C=CC(C)(C)O2,423.18131,[M-H]-,45.0,test,COc1c(CC(=O)c2cc3c(cc2O)OC(C)(C)C(O)C3)ccc2c1C=CC(C)(C)O2 +550541,COc1c(CC=C(C)C)c(O)c2c(=O)c3c(cc(O)c(OC)c3CC=C(C)C)oc2c1,423.18131,[M-H]-,20.0,test,COc1cc2oc3cc(O)c(OC)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C +550542,COc1c(CC=C(C)C)c(O)c2c(=O)c3c(cc(O)c(OC)c3CC=C(C)C)oc2c1,423.18131,[M-H]-,20.0,test,COc1cc2oc3cc(O)c(OC)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C +550543,COc1c(CC=C(C)C)c(O)c2c(=O)c3c(cc(O)c(OC)c3CC=C(C)C)oc2c1,423.18131,[M-H]-,60.0,test,COc1cc2oc3cc(O)c(OC)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C +550544,COc1c(CC=C(C)C)c(O)c2c(=O)c3c(cc(O)c(OC)c3CC=C(C)C)oc2c1,423.18131,[M-H]-,20.0,test,COc1cc2oc3cc(O)c(OC)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C +550545,COc1c(CC=C(C)C)c(O)c2c(=O)c3c(cc(O)c(OC)c3CC=C(C)C)oc2c1,423.18131,[M-H]-,45.0,test,COc1cc2oc3cc(O)c(OC)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C +550546,COc1c(CC(=O)c2c(O)cc3OC(C)(C)C(O)Cc3c2)ccc2c1C=CC(C)(C)O2,425.19586,[M+H]+,20.0,test,COc1c(CC(=O)c2cc3c(cc2O)OC(C)(C)C(O)C3)ccc2c1C=CC(C)(C)O2 +550547,COc1c(CC(=O)c2c(O)cc3OC(C)(C)C(O)Cc3c2)ccc2c1C=CC(C)(C)O2,425.19586,[M+H]+,20.0,test,COc1c(CC(=O)c2cc3c(cc2O)OC(C)(C)C(O)C3)ccc2c1C=CC(C)(C)O2 +550548,COc1c(CC(=O)c2c(O)cc3OC(C)(C)C(O)Cc3c2)ccc2c1C=CC(C)(C)O2,425.19586,[M+H]+,60.0,test,COc1c(CC(=O)c2cc3c(cc2O)OC(C)(C)C(O)C3)ccc2c1C=CC(C)(C)O2 +550549,COc1c(CC(=O)c2c(O)cc3OC(C)(C)C(O)Cc3c2)ccc2c1C=CC(C)(C)O2,425.19586,[M+H]+,30.0,test,COc1c(CC(=O)c2cc3c(cc2O)OC(C)(C)C(O)C3)ccc2c1C=CC(C)(C)O2 +550550,COc1c(CC(=O)c2c(O)cc3OC(C)(C)C(O)Cc3c2)ccc2c1C=CC(C)(C)O2,425.19586,[M+H]+,20.0,test,COc1c(CC(=O)c2cc3c(cc2O)OC(C)(C)C(O)C3)ccc2c1C=CC(C)(C)O2 +550551,COc1c(CC(=O)c2c(O)cc3OC(C)(C)C(O)Cc3c2)ccc2c1C=CC(C)(C)O2,425.19586,[M+H]+,60.0,test,COc1c(CC(=O)c2cc3c(cc2O)OC(C)(C)C(O)C3)ccc2c1C=CC(C)(C)O2 +550552,COc1c(CC(=O)c2c(O)cc3OC(C)(C)C(O)Cc3c2)ccc2c1C=CC(C)(C)O2,425.19586,[M+H]+,30.0,test,COc1c(CC(=O)c2cc3c(cc2O)OC(C)(C)C(O)C3)ccc2c1C=CC(C)(C)O2 +550553,COc1c(CC(=O)c2c(O)cc3OC(C)(C)C(O)Cc3c2)ccc2c1C=CC(C)(C)O2,425.19586,[M+H]+,20.0,test,COc1c(CC(=O)c2cc3c(cc2O)OC(C)(C)C(O)C3)ccc2c1C=CC(C)(C)O2 +550554,CC(C)=CCc1c(O)c(CC=C(C)C)c2OCC(c3c(O)cc(O)cc3)C(=O)c2c1O,423.18131,[M-H]-,20.0,test,CC(C)=CCc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)C(c1ccc(O)cc1O)CO2 +550555,CC(C)=CCc1c(O)c(CC=C(C)C)c2OCC(c3c(O)cc(O)cc3)C(=O)c2c1O,423.18131,[M-H]-,20.0,test,CC(C)=CCc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)C(c1ccc(O)cc1O)CO2 +550556,CC(C)=CCc1c(O)c(CC=C(C)C)c2OCC(c3c(O)cc(O)cc3)C(=O)c2c1O,423.18131,[M-H]-,60.0,test,CC(C)=CCc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)C(c1ccc(O)cc1O)CO2 +550557,CC(C)=CCc1c(O)c(CC=C(C)C)c2OCC(c3c(O)cc(O)cc3)C(=O)c2c1O,423.18131,[M-H]-,30.0,test,CC(C)=CCc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)C(c1ccc(O)cc1O)CO2 +550558,CC(C)=CCc1c(O)c(CC=C(C)C)c2OCC(c3c(O)cc(O)cc3)C(=O)c2c1O,423.18131,[M-H]-,20.0,test,CC(C)=CCc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)C(c1ccc(O)cc1O)CO2 +550559,CC(C)=CCc1c(O)c(CC=C(C)C)c2OCC(c3c(O)cc(O)cc3)C(=O)c2c1O,423.18131,[M-H]-,45.0,test,CC(C)=CCc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)C(c1ccc(O)cc1O)CO2 +550560,CC(C)=CCc1c(O)c(CC=C(C)C)c2OCC(c3c(O)cc(O)cc3)C(=O)c2c1O,423.18131,[M-H]-,60.0,test,CC(C)=CCc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)C(c1ccc(O)cc1O)CO2 +550561,CC(C)=CCc1c(O)c(CC=C(C)C)c2OCC(c3c(O)cc(O)cc3)C(=O)c2c1O,423.18131,[M-H]-,20.0,test,CC(C)=CCc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)C(c1ccc(O)cc1O)CO2 +550562,CC(C)=CCC/C(C)=C/Cc1c(O)c2c(cc1O)O[C@H](c1ccc(O)cc1)[C@@H](O)C2=O,423.18131,[M-H]-,20.0,test,CC(C)=CCC/C(C)=C/Cc1c(O)cc2c(c1O)C(=O)[C@H](O)[C@@H](c1ccc(O)cc1)O2 +550563,CC(C)=CCC/C(C)=C/Cc1c(O)c2c(cc1O)O[C@H](c1ccc(O)cc1)[C@@H](O)C2=O,423.18131,[M-H]-,20.0,test,CC(C)=CCC/C(C)=C/Cc1c(O)cc2c(c1O)C(=O)[C@H](O)[C@@H](c1ccc(O)cc1)O2 +550564,CC(C)=CCC/C(C)=C/Cc1c(O)c2c(cc1O)O[C@H](c1ccc(O)cc1)[C@@H](O)C2=O,423.18131,[M-H]-,60.0,test,CC(C)=CCC/C(C)=C/Cc1c(O)cc2c(c1O)C(=O)[C@H](O)[C@@H](c1ccc(O)cc1)O2 +550565,CC(C)=CCC/C(C)=C/Cc1c(O)c2c(cc1O)O[C@H](c1ccc(O)cc1)[C@@H](O)C2=O,423.18131,[M-H]-,30.0,test,CC(C)=CCC/C(C)=C/Cc1c(O)cc2c(c1O)C(=O)[C@H](O)[C@@H](c1ccc(O)cc1)O2 +550566,CC(C)=CCC/C(C)=C/Cc1c(O)c2c(cc1O)O[C@H](c1ccc(O)cc1)[C@@H](O)C2=O,423.18131,[M-H]-,20.0,test,CC(C)=CCC/C(C)=C/Cc1c(O)cc2c(c1O)C(=O)[C@H](O)[C@@H](c1ccc(O)cc1)O2 +550567,CC(C)=CCc1c(O)c(CC=C(C)C)c2OC(c3cc(O)cc(O)c3)CC(=O)c2c1O,423.18131,[M-H]-,20.0,test,CC(C)=CCc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)CC(c1cc(O)cc(O)c1)O2 +550568,CC(C)=CCc1c(O)c(CC=C(C)C)c2OC(c3cc(O)cc(O)c3)CC(=O)c2c1O,423.18131,[M-H]-,20.0,test,CC(C)=CCc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)CC(c1cc(O)cc(O)c1)O2 +550569,CC(C)=CCc1c(O)c(CC=C(C)C)c2OC(c3cc(O)cc(O)c3)CC(=O)c2c1O,423.18131,[M-H]-,60.0,test,CC(C)=CCc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)CC(c1cc(O)cc(O)c1)O2 +550570,CC(C)=CCc1c(O)c(CC=C(C)C)c2OC(c3cc(O)cc(O)c3)CC(=O)c2c1O,423.18131,[M-H]-,30.0,test,CC(C)=CCc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)CC(c1cc(O)cc(O)c1)O2 +550571,CC(C)=CCc1c(O)c(CC=C(C)C)c2OC(c3cc(O)cc(O)c3)CC(=O)c2c1O,423.18131,[M-H]-,20.0,test,CC(C)=CCc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)CC(c1cc(O)cc(O)c1)O2 +550572,CC(C)=CCC/C(C)=C/Cc1c(O)c2c(cc1O)OC(c1cc(O)c(O)cc1)CC2=O,423.18131,[M-H]-,20.0,test,CC(C)=CCC/C(C)=C/Cc1c(O)cc2c(c1O)C(=O)CC(c1ccc(O)c(O)c1)O2 +550573,CC(C)=CCC/C(C)=C/Cc1c(O)c2c(cc1O)OC(c1cc(O)c(O)cc1)CC2=O,423.18131,[M-H]-,20.0,test,CC(C)=CCC/C(C)=C/Cc1c(O)cc2c(c1O)C(=O)CC(c1ccc(O)c(O)c1)O2 +550574,CC(C)=CCC/C(C)=C/Cc1c(O)c2c(cc1O)OC(c1cc(O)c(O)cc1)CC2=O,423.18131,[M-H]-,60.0,test,CC(C)=CCC/C(C)=C/Cc1c(O)cc2c(c1O)C(=O)CC(c1ccc(O)c(O)c1)O2 +550575,CC(C)=CCC/C(C)=C/Cc1c(O)c2c(cc1O)OC(c1cc(O)c(O)cc1)CC2=O,423.18131,[M-H]-,30.0,test,CC(C)=CCC/C(C)=C/Cc1c(O)cc2c(c1O)C(=O)CC(c1ccc(O)c(O)c1)O2 +550576,CC(C)=CCC/C(C)=C/Cc1c(O)c2c(cc1O)OC(c1cc(O)c(O)cc1)CC2=O,423.18131,[M-H]-,20.0,test,CC(C)=CCC/C(C)=C/Cc1c(O)cc2c(c1O)C(=O)CC(c1ccc(O)c(O)c1)O2 +550577,COc1cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c(CC=C(C)C)c1OC,423.18131,[M-H]-,20.0,test,COc1cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c(CC=C(C)C)c1OC +550578,COc1cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c(CC=C(C)C)c1OC,423.18131,[M-H]-,20.0,test,COc1cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c(CC=C(C)C)c1OC +550579,COc1cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c(CC=C(C)C)c1OC,423.18131,[M-H]-,45.0,test,COc1cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c(CC=C(C)C)c1OC +550580,COc1cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c(CC=C(C)C)c1OC,423.18131,[M-H]-,60.0,test,COc1cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c(CC=C(C)C)c1OC +550581,COc1cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c(CC=C(C)C)c1OC,423.18131,[M-H]-,20.0,test,COc1cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c(CC=C(C)C)c1OC +550582,COc1ccc(/C=C/C(=O)C(C)(C)C(=O)/C=C/c2ccc(OC)c(OC)c2)cc1OC,425.19586,[M+H]+,20.0,test,COc1ccc(/C=C/C(=O)C(C)(C)C(=O)/C=C/c2ccc(OC)c(OC)c2)cc1OC +550583,COc1ccc(/C=C/C(=O)C(C)(C)C(=O)/C=C/c2ccc(OC)c(OC)c2)cc1OC,425.19586,[M+H]+,20.0,test,COc1ccc(/C=C/C(=O)C(C)(C)C(=O)/C=C/c2ccc(OC)c(OC)c2)cc1OC +550584,COc1ccc(/C=C/C(=O)C(C)(C)C(=O)/C=C/c2ccc(OC)c(OC)c2)cc1OC,425.19586,[M+H]+,60.0,test,COc1ccc(/C=C/C(=O)C(C)(C)C(=O)/C=C/c2ccc(OC)c(OC)c2)cc1OC +550585,COc1ccc(/C=C/C(=O)C(C)(C)C(=O)/C=C/c2ccc(OC)c(OC)c2)cc1OC,425.19586,[M+H]+,15.0,test,COc1ccc(/C=C/C(=O)C(C)(C)C(=O)/C=C/c2ccc(OC)c(OC)c2)cc1OC +550586,COc1ccc(/C=C/C(=O)C(C)(C)C(=O)/C=C/c2ccc(OC)c(OC)c2)cc1OC,425.19586,[M+H]+,20.0,test,COc1ccc(/C=C/C(=O)C(C)(C)C(=O)/C=C/c2ccc(OC)c(OC)c2)cc1OC +550587,COc1cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c(CC=C(C)C)c1OC,425.19586,[M+H]+,20.0,test,COc1cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c(CC=C(C)C)c1OC +550588,COc1cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c(CC=C(C)C)c1OC,425.19586,[M+H]+,20.0,test,COc1cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c(CC=C(C)C)c1OC +550589,COc1cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c(CC=C(C)C)c1OC,425.19586,[M+H]+,60.0,test,COc1cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c(CC=C(C)C)c1OC +550590,COc1cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c(CC=C(C)C)c1OC,425.19586,[M+H]+,30.0,test,COc1cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c(CC=C(C)C)c1OC +550591,COc1cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c(CC=C(C)C)c1OC,425.19586,[M+H]+,20.0,test,COc1cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c(CC=C(C)C)c1OC +550592,COc1cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c(CC=C(C)C)c1OC,425.19586,[M+H]+,30.0,test,COc1cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c(CC=C(C)C)c1OC +550593,COc1cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c(CC=C(C)C)c1OC,425.19586,[M+H]+,60.0,test,COc1cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c(CC=C(C)C)c1OC +550594,COc1cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c(CC=C(C)C)c1OC,425.19586,[M+H]+,20.0,test,COc1cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c(CC=C(C)C)c1OC +550595,C=C1[C@@]23C(=O)O[C@H](C)[C@]24O[C@@]2(C(=C)[C@]5(C=CC(=O)OC5(C)C)CC[C@]32C)[C@H](O)[C@@]1(C)OC4=O,501.17662,[M+FA]-,20.0,test,C=C1[C@@]23C(=O)O[C@H](C)[C@]24O[C@@]2(C(=C)[C@]5(C=CC(=O)OC5(C)C)CC[C@]32C)[C@H](O)[C@@]1(C)OC4=O +550596,C=C1[C@@]23C(=O)O[C@H](C)[C@]24O[C@@]2(C(=C)[C@]5(C=CC(=O)OC5(C)C)CC[C@]32C)[C@H](O)[C@@]1(C)OC4=O,501.17662,[M+FA]-,20.0,test,C=C1[C@@]23C(=O)O[C@H](C)[C@]24O[C@@]2(C(=C)[C@]5(C=CC(=O)OC5(C)C)CC[C@]32C)[C@H](O)[C@@]1(C)OC4=O +550597,C=C1[C@@]23C(=O)O[C@H](C)[C@]24O[C@@]2(C(=C)[C@]5(C=CC(=O)OC5(C)C)CC[C@]32C)[C@H](O)[C@@]1(C)OC4=O,501.17662,[M+FA]-,60.0,test,C=C1[C@@]23C(=O)O[C@H](C)[C@]24O[C@@]2(C(=C)[C@]5(C=CC(=O)OC5(C)C)CC[C@]32C)[C@H](O)[C@@]1(C)OC4=O +550598,C=C1[C@@]23C(=O)O[C@H](C)[C@]24O[C@@]2(C(=C)[C@]5(C=CC(=O)OC5(C)C)CC[C@]32C)[C@H](O)[C@@]1(C)OC4=O,501.17662,[M+FA]-,30.0,test,C=C1[C@@]23C(=O)O[C@H](C)[C@]24O[C@@]2(C(=C)[C@]5(C=CC(=O)OC5(C)C)CC[C@]32C)[C@H](O)[C@@]1(C)OC4=O +550599,C=C1[C@@]23C(=O)O[C@H](C)[C@]24O[C@@]2(C(=C)[C@]5(C=CC(=O)OC5(C)C)CC[C@]32C)[C@H](O)[C@@]1(C)OC4=O,501.17662,[M+FA]-,20.0,test,C=C1[C@@]23C(=O)O[C@H](C)[C@]24O[C@@]2(C(=C)[C@]5(C=CC(=O)OC5(C)C)CC[C@]32C)[C@H](O)[C@@]1(C)OC4=O +550600,C=C1C2(C)CC3C4(C)OC(C5OC56C4=CC(=O)OC6(C)C)C3(C)C13C(=O)OC(C)C3(O)C2=O,457.18569,[M+H]+,20.0,test,C=C1C2(C)CC3C4(C)OC(C5OC56C4=CC(=O)OC6(C)C)C3(C)C13C(=O)OC(C)C3(O)C2=O +550601,C=C1C2(C)CC3C4(C)OC(C5OC56C4=CC(=O)OC6(C)C)C3(C)C13C(=O)OC(C)C3(O)C2=O,457.18569,[M+H]+,20.0,test,C=C1C2(C)CC3C4(C)OC(C5OC56C4=CC(=O)OC6(C)C)C3(C)C13C(=O)OC(C)C3(O)C2=O +550602,C=C1C2(C)CC3C4(C)OC(C5OC56C4=CC(=O)OC6(C)C)C3(C)C13C(=O)OC(C)C3(O)C2=O,457.18569,[M+H]+,60.0,test,C=C1C2(C)CC3C4(C)OC(C5OC56C4=CC(=O)OC6(C)C)C3(C)C13C(=O)OC(C)C3(O)C2=O +550603,C=C1C2(C)CC3C4(C)OC(C5OC56C4=CC(=O)OC6(C)C)C3(C)C13C(=O)OC(C)C3(O)C2=O,457.18569,[M+H]+,30.0,test,C=C1C2(C)CC3C4(C)OC(C5OC56C4=CC(=O)OC6(C)C)C3(C)C13C(=O)OC(C)C3(O)C2=O +550604,C=C1C2(C)CC3C4(C)OC(C5OC56C4=CC(=O)OC6(C)C)C3(C)C13C(=O)OC(C)C3(O)C2=O,457.18569,[M+H]+,20.0,test,C=C1C2(C)CC3C4(C)OC(C5OC56C4=CC(=O)OC6(C)C)C3(C)C13C(=O)OC(C)C3(O)C2=O +550605,Nc1nn2cc(F)cnc2c1C(=O)Nc1cncc(F)c1N1CCC(C(=O)N2CCN(C3COC3)CC2)CC1,542.24342,[M+H]+,20.0,test,Nc1nn2cc(F)cnc2c1C(=O)Nc1cncc(F)c1N1CCC(C(=O)N2CCN(C3COC3)CC2)CC1 +550606,Nc1nn2cc(F)cnc2c1C(=O)Nc1cncc(F)c1N1CCC(C(=O)N2CCN(C3COC3)CC2)CC1,542.24342,[M+H]+,20.0,test,Nc1nn2cc(F)cnc2c1C(=O)Nc1cncc(F)c1N1CCC(C(=O)N2CCN(C3COC3)CC2)CC1 +550607,Nc1nn2cc(F)cnc2c1C(=O)Nc1cncc(F)c1N1CCC(C(=O)N2CCN(C3COC3)CC2)CC1,542.24342,[M+H]+,60.0,test,Nc1nn2cc(F)cnc2c1C(=O)Nc1cncc(F)c1N1CCC(C(=O)N2CCN(C3COC3)CC2)CC1 +550608,Nc1nn2cc(F)cnc2c1C(=O)Nc1cncc(F)c1N1CCC(C(=O)N2CCN(C3COC3)CC2)CC1,542.24342,[M+H]+,20.0,test,Nc1nn2cc(F)cnc2c1C(=O)Nc1cncc(F)c1N1CCC(C(=O)N2CCN(C3COC3)CC2)CC1 +550609,Nc1nn2cc(F)cnc2c1C(=O)Nc1cncc(F)c1N1CCC(C(=O)N2CCN(C3COC3)CC2)CC1,542.24342,[M+H]+,45.0,test,Nc1nn2cc(F)cnc2c1C(=O)Nc1cncc(F)c1N1CCC(C(=O)N2CCN(C3COC3)CC2)CC1 +550610,Nc1nn2cc(F)cnc2c1C(=O)Nc1cncc(F)c1N1CCC(C(=O)N2CCN(C3COC3)CC2)CC1,542.24342,[M+H]+,60.0,test,Nc1nn2cc(F)cnc2c1C(=O)Nc1cncc(F)c1N1CCC(C(=O)N2CCN(C3COC3)CC2)CC1 +550611,Nc1nn2cc(F)cnc2c1C(=O)Nc1cncc(F)c1N1CCC(C(=O)N2CCN(C3COC3)CC2)CC1,542.24342,[M+H]+,20.0,test,Nc1nn2cc(F)cnc2c1C(=O)Nc1cncc(F)c1N1CCC(C(=O)N2CCN(C3COC3)CC2)CC1 +550612,Nc1nn2cc(F)cnc2c1C(=O)Nc1cncc(F)c1N1CCC(C(=O)N2CCN(C3COC3)CC2)CC1,542.24342,[M+H]+,45.0,test,Nc1nn2cc(F)cnc2c1C(=O)Nc1cncc(F)c1N1CCC(C(=O)N2CCN(C3COC3)CC2)CC1 +550613,CNC(=O)O[C@H]1COc2c(cc(N3CCN(C4COC4)CC3)cc2)[C@@H]1NC(=O)c1ccc(F)cc1,483.20492,[M-H]-,20.0,test,CNC(=O)O[C@H]1COc2ccc(N3CCN(C4COC4)CC3)cc2[C@@H]1NC(=O)c1ccc(F)cc1 +550614,CNC(=O)O[C@H]1COc2c(cc(N3CCN(C4COC4)CC3)cc2)[C@@H]1NC(=O)c1ccc(F)cc1,483.20492,[M-H]-,20.0,test,CNC(=O)O[C@H]1COc2ccc(N3CCN(C4COC4)CC3)cc2[C@@H]1NC(=O)c1ccc(F)cc1 +550615,CNC(=O)O[C@H]1COc2c(cc(N3CCN(C4COC4)CC3)cc2)[C@@H]1NC(=O)c1ccc(F)cc1,483.20492,[M-H]-,60.0,test,CNC(=O)O[C@H]1COc2ccc(N3CCN(C4COC4)CC3)cc2[C@@H]1NC(=O)c1ccc(F)cc1 +550616,CNC(=O)O[C@H]1COc2c(cc(N3CCN(C4COC4)CC3)cc2)[C@@H]1NC(=O)c1ccc(F)cc1,483.20492,[M-H]-,15.0,test,CNC(=O)O[C@H]1COc2ccc(N3CCN(C4COC4)CC3)cc2[C@@H]1NC(=O)c1ccc(F)cc1 +550617,CNC(=O)O[C@H]1COc2c(cc(N3CCN(C4COC4)CC3)cc2)[C@@H]1NC(=O)c1ccc(F)cc1,483.20492,[M-H]-,20.0,test,CNC(=O)O[C@H]1COc2ccc(N3CCN(C4COC4)CC3)cc2[C@@H]1NC(=O)c1ccc(F)cc1 +550618,CNC(=O)O[C@H]1COc2c(cc(N3CCN(C4COC4)CC3)cc2)[C@@H]1NC(=O)c1ccc(F)cc1,519.1816,[M+Cl]-,20.0,test,CNC(=O)O[C@H]1COc2ccc(N3CCN(C4COC4)CC3)cc2[C@@H]1NC(=O)c1ccc(F)cc1 +550619,CNC(=O)O[C@H]1COc2c(cc(N3CCN(C4COC4)CC3)cc2)[C@@H]1NC(=O)c1ccc(F)cc1,519.1816,[M+Cl]-,20.0,test,CNC(=O)O[C@H]1COc2ccc(N3CCN(C4COC4)CC3)cc2[C@@H]1NC(=O)c1ccc(F)cc1 +550620,CNC(=O)O[C@H]1COc2c(cc(N3CCN(C4COC4)CC3)cc2)[C@@H]1NC(=O)c1ccc(F)cc1,519.1816,[M+Cl]-,60.0,test,CNC(=O)O[C@H]1COc2ccc(N3CCN(C4COC4)CC3)cc2[C@@H]1NC(=O)c1ccc(F)cc1 +550621,CNC(=O)O[C@H]1COc2c(cc(N3CCN(C4COC4)CC3)cc2)[C@@H]1NC(=O)c1ccc(F)cc1,519.1816,[M+Cl]-,15.0,test,CNC(=O)O[C@H]1COc2ccc(N3CCN(C4COC4)CC3)cc2[C@@H]1NC(=O)c1ccc(F)cc1 +550622,CNC(=O)O[C@H]1COc2c(cc(N3CCN(C4COC4)CC3)cc2)[C@@H]1NC(=O)c1ccc(F)cc1,519.1816,[M+Cl]-,20.0,test,CNC(=O)O[C@H]1COc2ccc(N3CCN(C4COC4)CC3)cc2[C@@H]1NC(=O)c1ccc(F)cc1 +550623,CNC(=O)O[C@H]1COc2c(cc(N3CCN(C4COC4)CC3)cc2)[C@@H]1NC(=O)c1ccc(F)cc1,529.2104,[M+FA]-,20.0,test,CNC(=O)O[C@H]1COc2ccc(N3CCN(C4COC4)CC3)cc2[C@@H]1NC(=O)c1ccc(F)cc1 +550624,CNC(=O)O[C@H]1COc2c(cc(N3CCN(C4COC4)CC3)cc2)[C@@H]1NC(=O)c1ccc(F)cc1,529.2104,[M+FA]-,20.0,test,CNC(=O)O[C@H]1COc2ccc(N3CCN(C4COC4)CC3)cc2[C@@H]1NC(=O)c1ccc(F)cc1 +550625,CNC(=O)O[C@H]1COc2c(cc(N3CCN(C4COC4)CC3)cc2)[C@@H]1NC(=O)c1ccc(F)cc1,529.2104,[M+FA]-,60.0,test,CNC(=O)O[C@H]1COc2ccc(N3CCN(C4COC4)CC3)cc2[C@@H]1NC(=O)c1ccc(F)cc1 +550626,CNC(=O)O[C@H]1COc2c(cc(N3CCN(C4COC4)CC3)cc2)[C@@H]1NC(=O)c1ccc(F)cc1,529.2104,[M+FA]-,15.0,test,CNC(=O)O[C@H]1COc2ccc(N3CCN(C4COC4)CC3)cc2[C@@H]1NC(=O)c1ccc(F)cc1 +550627,CNC(=O)O[C@H]1COc2c(cc(N3CCN(C4COC4)CC3)cc2)[C@@H]1NC(=O)c1ccc(F)cc1,529.2104,[M+FA]-,20.0,test,CNC(=O)O[C@H]1COc2ccc(N3CCN(C4COC4)CC3)cc2[C@@H]1NC(=O)c1ccc(F)cc1 +550628,CNC(=O)O[C@H]1COc2c(cc(N3CCN(C4COC4)CC3)cc2)[C@@H]1NC(=O)c1ccc(F)cc1,485.21947,[M+H]+,20.0,test,CNC(=O)O[C@H]1COc2ccc(N3CCN(C4COC4)CC3)cc2[C@@H]1NC(=O)c1ccc(F)cc1 +550629,CNC(=O)O[C@H]1COc2c(cc(N3CCN(C4COC4)CC3)cc2)[C@@H]1NC(=O)c1ccc(F)cc1,485.21947,[M+H]+,20.0,test,CNC(=O)O[C@H]1COc2ccc(N3CCN(C4COC4)CC3)cc2[C@@H]1NC(=O)c1ccc(F)cc1 +550630,CNC(=O)O[C@H]1COc2c(cc(N3CCN(C4COC4)CC3)cc2)[C@@H]1NC(=O)c1ccc(F)cc1,485.21947,[M+H]+,60.0,test,CNC(=O)O[C@H]1COc2ccc(N3CCN(C4COC4)CC3)cc2[C@@H]1NC(=O)c1ccc(F)cc1 +550631,CNC(=O)O[C@H]1COc2c(cc(N3CCN(C4COC4)CC3)cc2)[C@@H]1NC(=O)c1ccc(F)cc1,485.21947,[M+H]+,30.0,test,CNC(=O)O[C@H]1COc2ccc(N3CCN(C4COC4)CC3)cc2[C@@H]1NC(=O)c1ccc(F)cc1 +550632,CNC(=O)O[C@H]1COc2c(cc(N3CCN(C4COC4)CC3)cc2)[C@@H]1NC(=O)c1ccc(F)cc1,485.21947,[M+H]+,20.0,test,CNC(=O)O[C@H]1COc2ccc(N3CCN(C4COC4)CC3)cc2[C@@H]1NC(=O)c1ccc(F)cc1 +550633,CNC(=O)O[C@H]1COc2c(cc(N3CCN(C4COC4)CC3)cc2)[C@@H]1NC(=O)c1ccc(F)cc1,485.21947,[M+H]+,60.0,test,CNC(=O)O[C@H]1COc2ccc(N3CCN(C4COC4)CC3)cc2[C@@H]1NC(=O)c1ccc(F)cc1 +550634,CNC(=O)O[C@H]1COc2c(cc(N3CCN(C4COC4)CC3)cc2)[C@@H]1NC(=O)c1ccc(F)cc1,485.21947,[M+H]+,30.0,test,CNC(=O)O[C@H]1COc2ccc(N3CCN(C4COC4)CC3)cc2[C@@H]1NC(=O)c1ccc(F)cc1 +550635,CNC(=O)O[C@H]1COc2c(cc(N3CCN(C4COC4)CC3)cc2)[C@@H]1NC(=O)c1ccc(F)cc1,485.21947,[M+H]+,20.0,test,CNC(=O)O[C@H]1COc2ccc(N3CCN(C4COC4)CC3)cc2[C@@H]1NC(=O)c1ccc(F)cc1 +550636,CNC(=O)O[C@H]1COc2c(cc(N3CCN(C4COC4)CC3)cc2)[C@@H]1NC(=O)c1ccc(F)cc1,484.21165,[M]+,20.0,test,CNC(=O)O[C@H]1COc2ccc(N3CCN(C4COC4)CC3)cc2[C@@H]1NC(=O)c1ccc(F)cc1 +550637,CNC(=O)O[C@H]1COc2c(cc(N3CCN(C4COC4)CC3)cc2)[C@@H]1NC(=O)c1ccc(F)cc1,484.21165,[M]+,20.0,test,CNC(=O)O[C@H]1COc2ccc(N3CCN(C4COC4)CC3)cc2[C@@H]1NC(=O)c1ccc(F)cc1 +550638,CNC(=O)O[C@H]1COc2c(cc(N3CCN(C4COC4)CC3)cc2)[C@@H]1NC(=O)c1ccc(F)cc1,484.21165,[M]+,30.0,test,CNC(=O)O[C@H]1COc2ccc(N3CCN(C4COC4)CC3)cc2[C@@H]1NC(=O)c1ccc(F)cc1 +550639,CNC(=O)O[C@H]1COc2c(cc(N3CCN(C4COC4)CC3)cc2)[C@@H]1NC(=O)c1ccc(F)cc1,484.21165,[M]+,60.0,test,CNC(=O)O[C@H]1COc2ccc(N3CCN(C4COC4)CC3)cc2[C@@H]1NC(=O)c1ccc(F)cc1 +550640,CNC(=O)O[C@H]1COc2c(cc(N3CCN(C4COC4)CC3)cc2)[C@@H]1NC(=O)c1ccc(F)cc1,484.21165,[M]+,20.0,test,CNC(=O)O[C@H]1COc2ccc(N3CCN(C4COC4)CC3)cc2[C@@H]1NC(=O)c1ccc(F)cc1 +550641,CNC(=O)O[C@H]1COc2c(cc(N3CCN(C4COC4)CC3)cc2)[C@@H]1NC(=O)c1ccc(F)cc1,485.21947,[M+H]+,20.0,test,CNC(=O)O[C@H]1COc2ccc(N3CCN(C4COC4)CC3)cc2[C@@H]1NC(=O)c1ccc(F)cc1 +550642,CNC(=O)O[C@H]1COc2c(cc(N3CCN(C4COC4)CC3)cc2)[C@@H]1NC(=O)c1ccc(F)cc1,485.21947,[M+H]+,20.0,test,CNC(=O)O[C@H]1COc2ccc(N3CCN(C4COC4)CC3)cc2[C@@H]1NC(=O)c1ccc(F)cc1 +550643,CNC(=O)O[C@H]1COc2c(cc(N3CCN(C4COC4)CC3)cc2)[C@@H]1NC(=O)c1ccc(F)cc1,485.21947,[M+H]+,60.0,test,CNC(=O)O[C@H]1COc2ccc(N3CCN(C4COC4)CC3)cc2[C@@H]1NC(=O)c1ccc(F)cc1 +550644,CNC(=O)O[C@H]1COc2c(cc(N3CCN(C4COC4)CC3)cc2)[C@@H]1NC(=O)c1ccc(F)cc1,485.21947,[M+H]+,30.0,test,CNC(=O)O[C@H]1COc2ccc(N3CCN(C4COC4)CC3)cc2[C@@H]1NC(=O)c1ccc(F)cc1 +550645,CNC(=O)O[C@H]1COc2c(cc(N3CCN(C4COC4)CC3)cc2)[C@@H]1NC(=O)c1ccc(F)cc1,485.21947,[M+H]+,20.0,test,CNC(=O)O[C@H]1COc2ccc(N3CCN(C4COC4)CC3)cc2[C@@H]1NC(=O)c1ccc(F)cc1 +550646,CNC(=O)O[C@H]1COc2c(cc(N3CCN(C4COC4)CC3)cc2)[C@@H]1NC(=O)c1ccc(F)cc1,485.21947,[M+H]+,60.0,test,CNC(=O)O[C@H]1COc2ccc(N3CCN(C4COC4)CC3)cc2[C@@H]1NC(=O)c1ccc(F)cc1 +550647,CNC(=O)O[C@H]1COc2c(cc(N3CCN(C4COC4)CC3)cc2)[C@@H]1NC(=O)c1ccc(F)cc1,485.21947,[M+H]+,30.0,test,CNC(=O)O[C@H]1COc2ccc(N3CCN(C4COC4)CC3)cc2[C@@H]1NC(=O)c1ccc(F)cc1 +550648,CNC(=O)O[C@H]1COc2c(cc(N3CCN(C4COC4)CC3)cc2)[C@@H]1NC(=O)c1ccc(F)cc1,485.21947,[M+H]+,20.0,test,CNC(=O)O[C@H]1COc2ccc(N3CCN(C4COC4)CC3)cc2[C@@H]1NC(=O)c1ccc(F)cc1 +550649,CNC(=O)O[C@H]1COc2c(cc(N3CCN(C4COC4)CC3)cc2)[C@@H]1NC(=O)c1ccc(F)cc1,485.21947,[M+H]+,20.0,test,CNC(=O)O[C@H]1COc2ccc(N3CCN(C4COC4)CC3)cc2[C@@H]1NC(=O)c1ccc(F)cc1 +550650,CNC(=O)O[C@H]1COc2c(cc(N3CCN(C4COC4)CC3)cc2)[C@@H]1NC(=O)c1ccc(F)cc1,485.21947,[M+H]+,20.0,test,CNC(=O)O[C@H]1COc2ccc(N3CCN(C4COC4)CC3)cc2[C@@H]1NC(=O)c1ccc(F)cc1 +550651,CNC(=O)O[C@H]1COc2c(cc(N3CCN(C4COC4)CC3)cc2)[C@@H]1NC(=O)c1ccc(F)cc1,485.21947,[M+H]+,60.0,test,CNC(=O)O[C@H]1COc2ccc(N3CCN(C4COC4)CC3)cc2[C@@H]1NC(=O)c1ccc(F)cc1 +550652,CNC(=O)O[C@H]1COc2c(cc(N3CCN(C4COC4)CC3)cc2)[C@@H]1NC(=O)c1ccc(F)cc1,485.21947,[M+H]+,30.0,test,CNC(=O)O[C@H]1COc2ccc(N3CCN(C4COC4)CC3)cc2[C@@H]1NC(=O)c1ccc(F)cc1 +550653,CNC(=O)O[C@H]1COc2c(cc(N3CCN(C4COC4)CC3)cc2)[C@@H]1NC(=O)c1ccc(F)cc1,485.21947,[M+H]+,20.0,test,CNC(=O)O[C@H]1COc2ccc(N3CCN(C4COC4)CC3)cc2[C@@H]1NC(=O)c1ccc(F)cc1 +550654,CNC(=O)O[C@H]1COc2c(cc(N3CCN(C4COC4)CC3)cc2)[C@@H]1NC(=O)c1ccc(F)cc1,485.21947,[M+H]+,60.0,test,CNC(=O)O[C@H]1COc2ccc(N3CCN(C4COC4)CC3)cc2[C@@H]1NC(=O)c1ccc(F)cc1 +550655,CNC(=O)O[C@H]1COc2c(cc(N3CCN(C4COC4)CC3)cc2)[C@@H]1NC(=O)c1ccc(F)cc1,485.21947,[M+H]+,30.0,test,CNC(=O)O[C@H]1COc2ccc(N3CCN(C4COC4)CC3)cc2[C@@H]1NC(=O)c1ccc(F)cc1 +550656,CNC(=O)O[C@H]1COc2c(cc(N3CCN(C4COC4)CC3)cc2)[C@@H]1NC(=O)c1ccc(F)cc1,485.21947,[M+H]+,20.0,test,CNC(=O)O[C@H]1COc2ccc(N3CCN(C4COC4)CC3)cc2[C@@H]1NC(=O)c1ccc(F)cc1 +550657,CC(C)OCCCN1CC2=C(C1=O)C(c1ccc(OCc3ccccc3)cc1)NC(=O)N2,434.20853,[M-H]-,20.0,test,CC(C)OCCCN1CC2=C(C1=O)C(c1ccc(OCc3ccccc3)cc1)NC(=O)N2 +550658,CC(C)OCCCN1CC2=C(C1=O)C(c1ccc(OCc3ccccc3)cc1)NC(=O)N2,434.20853,[M-H]-,20.0,test,CC(C)OCCCN1CC2=C(C1=O)C(c1ccc(OCc3ccccc3)cc1)NC(=O)N2 +550659,CC(C)OCCCN1CC2=C(C1=O)C(c1ccc(OCc3ccccc3)cc1)NC(=O)N2,434.20853,[M-H]-,60.0,test,CC(C)OCCCN1CC2=C(C1=O)C(c1ccc(OCc3ccccc3)cc1)NC(=O)N2 +550660,CC(C)OCCCN1CC2=C(C1=O)C(c1ccc(OCc3ccccc3)cc1)NC(=O)N2,434.20853,[M-H]-,30.0,test,CC(C)OCCCN1CC2=C(C1=O)C(c1ccc(OCc3ccccc3)cc1)NC(=O)N2 +550661,CC(C)OCCCN1CC2=C(C1=O)C(c1ccc(OCc3ccccc3)cc1)NC(=O)N2,434.20853,[M-H]-,20.0,test,CC(C)OCCCN1CC2=C(C1=O)C(c1ccc(OCc3ccccc3)cc1)NC(=O)N2 +550662,CC(C)OCCCN1CC2=C(C1=O)C(c1ccc(OCc3ccccc3)cc1)NC(=O)N2,434.20853,[M-H]-,60.0,test,CC(C)OCCCN1CC2=C(C1=O)C(c1ccc(OCc3ccccc3)cc1)NC(=O)N2 +550663,CC(C)OCCCN1CC2=C(C1=O)C(c1ccc(OCc3ccccc3)cc1)NC(=O)N2,434.20853,[M-H]-,30.0,test,CC(C)OCCCN1CC2=C(C1=O)C(c1ccc(OCc3ccccc3)cc1)NC(=O)N2 +550664,CC(C)OCCCN1CC2=C(C1=O)C(c1ccc(OCc3ccccc3)cc1)NC(=O)N2,434.20853,[M-H]-,20.0,test,CC(C)OCCCN1CC2=C(C1=O)C(c1ccc(OCc3ccccc3)cc1)NC(=O)N2 +550665,CC(C)OCCCN1CC2=C(C1=O)C(c1ccc(OCc3ccccc3)cc1)NC(=O)N2,436.22308,[M+H]+,20.0,test,CC(C)OCCCN1CC2=C(C1=O)C(c1ccc(OCc3ccccc3)cc1)NC(=O)N2 +550666,CC(C)OCCCN1CC2=C(C1=O)C(c1ccc(OCc3ccccc3)cc1)NC(=O)N2,436.22308,[M+H]+,20.0,test,CC(C)OCCCN1CC2=C(C1=O)C(c1ccc(OCc3ccccc3)cc1)NC(=O)N2 +550667,CC(C)OCCCN1CC2=C(C1=O)C(c1ccc(OCc3ccccc3)cc1)NC(=O)N2,436.22308,[M+H]+,30.0,test,CC(C)OCCCN1CC2=C(C1=O)C(c1ccc(OCc3ccccc3)cc1)NC(=O)N2 +550668,CC(C)OCCCN1CC2=C(C1=O)C(c1ccc(OCc3ccccc3)cc1)NC(=O)N2,436.22308,[M+H]+,60.0,test,CC(C)OCCCN1CC2=C(C1=O)C(c1ccc(OCc3ccccc3)cc1)NC(=O)N2 +550669,CC(C)OCCCN1CC2=C(C1=O)C(c1ccc(OCc3ccccc3)cc1)NC(=O)N2,436.22308,[M+H]+,15.0,test,CC(C)OCCCN1CC2=C(C1=O)C(c1ccc(OCc3ccccc3)cc1)NC(=O)N2 +550670,CC(C)OCCCN1CC2=C(C1=O)C(c1ccc(OCc3ccccc3)cc1)NC(=O)N2,436.22308,[M+H]+,20.0,test,CC(C)OCCCN1CC2=C(C1=O)C(c1ccc(OCc3ccccc3)cc1)NC(=O)N2 +550671,CC(C)OCCCN1CC2=C(C1=O)C(c1ccc(OCc3ccccc3)cc1)NC(=O)N2,436.22308,[M+H]+,60.0,test,CC(C)OCCCN1CC2=C(C1=O)C(c1ccc(OCc3ccccc3)cc1)NC(=O)N2 +550672,CC(C)OCCCN1CC2=C(C1=O)C(c1ccc(OCc3ccccc3)cc1)NC(=O)N2,436.22308,[M+H]+,20.0,test,CC(C)OCCCN1CC2=C(C1=O)C(c1ccc(OCc3ccccc3)cc1)NC(=O)N2 +550673,COc1ccc(Nc2cc(C(=O)N3CCCC(C)C3)nc3cc(OC)c(OC)cc23)cc1,434.20853,[M-H]-,20.0,test,COc1ccc(Nc2cc(C(=O)N3CCCC(C)C3)nc3cc(OC)c(OC)cc23)cc1 +550674,COc1ccc(Nc2cc(C(=O)N3CCCC(C)C3)nc3cc(OC)c(OC)cc23)cc1,434.20853,[M-H]-,20.0,test,COc1ccc(Nc2cc(C(=O)N3CCCC(C)C3)nc3cc(OC)c(OC)cc23)cc1 +550675,COc1ccc(Nc2cc(C(=O)N3CCCC(C)C3)nc3cc(OC)c(OC)cc23)cc1,434.20853,[M-H]-,45.0,test,COc1ccc(Nc2cc(C(=O)N3CCCC(C)C3)nc3cc(OC)c(OC)cc23)cc1 +550676,COc1ccc(Nc2cc(C(=O)N3CCCC(C)C3)nc3cc(OC)c(OC)cc23)cc1,434.20853,[M-H]-,60.0,test,COc1ccc(Nc2cc(C(=O)N3CCCC(C)C3)nc3cc(OC)c(OC)cc23)cc1 +550677,COc1ccc(Nc2cc(C(=O)N3CCCC(C)C3)nc3cc(OC)c(OC)cc23)cc1,434.20853,[M-H]-,20.0,test,COc1ccc(Nc2cc(C(=O)N3CCCC(C)C3)nc3cc(OC)c(OC)cc23)cc1 +550678,CCOc1ccc(CC(=O)N2CCCC2c2nc(-c3ccccc3C)no2)cc1OCC,436.22308,[M+H]+,20.0,test,CCOc1ccc(CC(=O)N2CCCC2c2nc(-c3ccccc3C)no2)cc1OCC +550679,CCOc1ccc(CC(=O)N2CCCC2c2nc(-c3ccccc3C)no2)cc1OCC,436.22308,[M+H]+,20.0,test,CCOc1ccc(CC(=O)N2CCCC2c2nc(-c3ccccc3C)no2)cc1OCC +550680,CCOc1ccc(CC(=O)N2CCCC2c2nc(-c3ccccc3C)no2)cc1OCC,436.22308,[M+H]+,60.0,test,CCOc1ccc(CC(=O)N2CCCC2c2nc(-c3ccccc3C)no2)cc1OCC +550681,CCOc1ccc(CC(=O)N2CCCC2c2nc(-c3ccccc3C)no2)cc1OCC,436.22308,[M+H]+,15.0,test,CCOc1ccc(CC(=O)N2CCCC2c2nc(-c3ccccc3C)no2)cc1OCC +550682,CCOc1ccc(CC(=O)N2CCCC2c2nc(-c3ccccc3C)no2)cc1OCC,436.22308,[M+H]+,20.0,test,CCOc1ccc(CC(=O)N2CCCC2c2nc(-c3ccccc3C)no2)cc1OCC +550683,COc1ccc(Nc2cc(C(=O)N3CCCC(C)C3)nc3cc(OC)c(OC)cc23)cc1,436.22308,[M+H]+,20.0,test,COc1ccc(Nc2cc(C(=O)N3CCCC(C)C3)nc3cc(OC)c(OC)cc23)cc1 +550684,COc1ccc(Nc2cc(C(=O)N3CCCC(C)C3)nc3cc(OC)c(OC)cc23)cc1,436.22308,[M+H]+,20.0,test,COc1ccc(Nc2cc(C(=O)N3CCCC(C)C3)nc3cc(OC)c(OC)cc23)cc1 +550685,COc1ccc(Nc2cc(C(=O)N3CCCC(C)C3)nc3cc(OC)c(OC)cc23)cc1,436.22308,[M+H]+,45.0,test,COc1ccc(Nc2cc(C(=O)N3CCCC(C)C3)nc3cc(OC)c(OC)cc23)cc1 +550686,COc1ccc(Nc2cc(C(=O)N3CCCC(C)C3)nc3cc(OC)c(OC)cc23)cc1,436.22308,[M+H]+,60.0,test,COc1ccc(Nc2cc(C(=O)N3CCCC(C)C3)nc3cc(OC)c(OC)cc23)cc1 +550687,COc1ccc(Nc2cc(C(=O)N3CCCC(C)C3)nc3cc(OC)c(OC)cc23)cc1,436.22308,[M+H]+,20.0,test,COc1ccc(Nc2cc(C(=O)N3CCCC(C)C3)nc3cc(OC)c(OC)cc23)cc1 +550688,COc1ccc(Nc2cc(C(=O)N3CCCC(C)C3)nc3cc(OC)c(OC)cc23)cc1,436.22308,[M+H]+,60.0,test,COc1ccc(Nc2cc(C(=O)N3CCCC(C)C3)nc3cc(OC)c(OC)cc23)cc1 +550689,COc1ccc(Nc2cc(C(=O)N3CCCC(C)C3)nc3cc(OC)c(OC)cc23)cc1,436.22308,[M+H]+,45.0,test,COc1ccc(Nc2cc(C(=O)N3CCCC(C)C3)nc3cc(OC)c(OC)cc23)cc1 +550690,COc1ccc(Nc2cc(C(=O)N3CCCC(C)C3)nc3cc(OC)c(OC)cc23)cc1,436.22308,[M+H]+,20.0,test,COc1ccc(Nc2cc(C(=O)N3CCCC(C)C3)nc3cc(OC)c(OC)cc23)cc1 +550691,CCOC(=O)CC1=CC(=O)N(CC(=O)NCc2ccc(OC)cc2)c2c(cc(C)c(C)c2)N1,450.20344,[M-H]-,20.0,test,CCOC(=O)CC1=CC(=O)N(CC(=O)NCc2ccc(OC)cc2)c2cc(C)c(C)cc2N1 +550692,CCOC(=O)CC1=CC(=O)N(CC(=O)NCc2ccc(OC)cc2)c2c(cc(C)c(C)c2)N1,450.20344,[M-H]-,20.0,test,CCOC(=O)CC1=CC(=O)N(CC(=O)NCc2ccc(OC)cc2)c2cc(C)c(C)cc2N1 +550693,CCOC(=O)CC1=CC(=O)N(CC(=O)NCc2ccc(OC)cc2)c2c(cc(C)c(C)c2)N1,450.20344,[M-H]-,60.0,test,CCOC(=O)CC1=CC(=O)N(CC(=O)NCc2ccc(OC)cc2)c2cc(C)c(C)cc2N1 +550694,CCOC(=O)CC1=CC(=O)N(CC(=O)NCc2ccc(OC)cc2)c2c(cc(C)c(C)c2)N1,450.20344,[M-H]-,30.0,test,CCOC(=O)CC1=CC(=O)N(CC(=O)NCc2ccc(OC)cc2)c2cc(C)c(C)cc2N1 +550695,CCOC(=O)CC1=CC(=O)N(CC(=O)NCc2ccc(OC)cc2)c2c(cc(C)c(C)c2)N1,450.20344,[M-H]-,20.0,test,CCOC(=O)CC1=CC(=O)N(CC(=O)NCc2ccc(OC)cc2)c2cc(C)c(C)cc2N1 +550696,CCOC(=O)CC1=CC(=O)N(CC(=O)NCc2ccc(OC)cc2)c2c(cc(C)c(C)c2)N1,452.218,[M+H]+,20.0,test,CCOC(=O)CC1=CC(=O)N(CC(=O)NCc2ccc(OC)cc2)c2cc(C)c(C)cc2N1 +550697,CCOC(=O)CC1=CC(=O)N(CC(=O)NCc2ccc(OC)cc2)c2c(cc(C)c(C)c2)N1,452.218,[M+H]+,20.0,test,CCOC(=O)CC1=CC(=O)N(CC(=O)NCc2ccc(OC)cc2)c2cc(C)c(C)cc2N1 +550698,CCOC(=O)CC1=CC(=O)N(CC(=O)NCc2ccc(OC)cc2)c2c(cc(C)c(C)c2)N1,452.218,[M+H]+,60.0,test,CCOC(=O)CC1=CC(=O)N(CC(=O)NCc2ccc(OC)cc2)c2cc(C)c(C)cc2N1 +550699,CCOC(=O)CC1=CC(=O)N(CC(=O)NCc2ccc(OC)cc2)c2c(cc(C)c(C)c2)N1,452.218,[M+H]+,15.0,test,CCOC(=O)CC1=CC(=O)N(CC(=O)NCc2ccc(OC)cc2)c2cc(C)c(C)cc2N1 +550700,CCOC(=O)CC1=CC(=O)N(CC(=O)NCc2ccc(OC)cc2)c2c(cc(C)c(C)c2)N1,452.218,[M+H]+,20.0,test,CCOC(=O)CC1=CC(=O)N(CC(=O)NCc2ccc(OC)cc2)c2cc(C)c(C)cc2N1 +550701,COc1c(CC=C(C)C)c(O)c2c(=O)c3c(c(O)ccc3)n(C)c2c1CC=C(C)C,406.20238,[M-H]-,20.0,test,COc1c(CC=C(C)C)c(O)c2c(=O)c3cccc(O)c3n(C)c2c1CC=C(C)C +550702,COc1c(CC=C(C)C)c(O)c2c(=O)c3c(c(O)ccc3)n(C)c2c1CC=C(C)C,406.20238,[M-H]-,20.0,test,COc1c(CC=C(C)C)c(O)c2c(=O)c3cccc(O)c3n(C)c2c1CC=C(C)C +550703,COc1c(CC=C(C)C)c(O)c2c(=O)c3c(c(O)ccc3)n(C)c2c1CC=C(C)C,406.20238,[M-H]-,60.0,test,COc1c(CC=C(C)C)c(O)c2c(=O)c3cccc(O)c3n(C)c2c1CC=C(C)C +550704,COc1c(CC=C(C)C)c(O)c2c(=O)c3c(c(O)ccc3)n(C)c2c1CC=C(C)C,406.20238,[M-H]-,30.0,test,COc1c(CC=C(C)C)c(O)c2c(=O)c3cccc(O)c3n(C)c2c1CC=C(C)C +550705,COc1c(CC=C(C)C)c(O)c2c(=O)c3c(c(O)ccc3)n(C)c2c1CC=C(C)C,406.20238,[M-H]-,20.0,test,COc1c(CC=C(C)C)c(O)c2c(=O)c3cccc(O)c3n(C)c2c1CC=C(C)C +550706,COc1c(CC=C(C)C)c(O)c2c(=O)c3c(c(O)ccc3)n(C)c2c1CC=C(C)C,406.20238,[M-H]-,45.0,test,COc1c(CC=C(C)C)c(O)c2c(=O)c3cccc(O)c3n(C)c2c1CC=C(C)C +550707,COc1c(CC=C(C)C)c(O)c2c(=O)c3c(c(O)ccc3)n(C)c2c1CC=C(C)C,406.20238,[M-H]-,60.0,test,COc1c(CC=C(C)C)c(O)c2c(=O)c3cccc(O)c3n(C)c2c1CC=C(C)C +550708,COc1c(CC=C(C)C)c(O)c2c(=O)c3c(c(O)ccc3)n(C)c2c1CC=C(C)C,406.20238,[M-H]-,20.0,test,COc1c(CC=C(C)C)c(O)c2c(=O)c3cccc(O)c3n(C)c2c1CC=C(C)C +550709,COc1c(CC=C(C)C)c(O)c2c(=O)c3c(c(O)ccc3)n(C)c2c1CC=C(C)C,408.21693,[M+H]+,20.0,test,COc1c(CC=C(C)C)c(O)c2c(=O)c3cccc(O)c3n(C)c2c1CC=C(C)C +550710,COc1c(CC=C(C)C)c(O)c2c(=O)c3c(c(O)ccc3)n(C)c2c1CC=C(C)C,408.21693,[M+H]+,20.0,test,COc1c(CC=C(C)C)c(O)c2c(=O)c3cccc(O)c3n(C)c2c1CC=C(C)C +550711,COc1c(CC=C(C)C)c(O)c2c(=O)c3c(c(O)ccc3)n(C)c2c1CC=C(C)C,408.21693,[M+H]+,60.0,test,COc1c(CC=C(C)C)c(O)c2c(=O)c3cccc(O)c3n(C)c2c1CC=C(C)C +550712,COc1c(CC=C(C)C)c(O)c2c(=O)c3c(c(O)ccc3)n(C)c2c1CC=C(C)C,408.21693,[M+H]+,30.0,test,COc1c(CC=C(C)C)c(O)c2c(=O)c3cccc(O)c3n(C)c2c1CC=C(C)C +550713,COc1c(CC=C(C)C)c(O)c2c(=O)c3c(c(O)ccc3)n(C)c2c1CC=C(C)C,408.21693,[M+H]+,20.0,test,COc1c(CC=C(C)C)c(O)c2c(=O)c3cccc(O)c3n(C)c2c1CC=C(C)C +550714,COc1c(CC=C(C)C)c(O)c2c(=O)c3c(c(O)ccc3)n(C)c2c1CC=C(C)C,408.21693,[M+H]+,60.0,test,COc1c(CC=C(C)C)c(O)c2c(=O)c3cccc(O)c3n(C)c2c1CC=C(C)C +550715,COc1c(CC=C(C)C)c(O)c2c(=O)c3c(c(O)ccc3)n(C)c2c1CC=C(C)C,408.21693,[M+H]+,30.0,test,COc1c(CC=C(C)C)c(O)c2c(=O)c3cccc(O)c3n(C)c2c1CC=C(C)C +550716,COc1c(CC=C(C)C)c(O)c2c(=O)c3c(c(O)ccc3)n(C)c2c1CC=C(C)C,408.21693,[M+H]+,20.0,test,COc1c(CC=C(C)C)c(O)c2c(=O)c3cccc(O)c3n(C)c2c1CC=C(C)C +550717,OC(c1c2cc(Cl)cc(Cl)c2nc(C23CC4CC(CC(C4)C2)C3)c1)C1CCCCN1,445.18079,[M+H]+,20.0,test,OC(c1cc(C23CC4CC(CC(C4)C2)C3)nc2c(Cl)cc(Cl)cc12)C1CCCCN1 +550718,OC(c1c2cc(Cl)cc(Cl)c2nc(C23CC4CC(CC(C4)C2)C3)c1)C1CCCCN1,445.18079,[M+H]+,20.0,test,OC(c1cc(C23CC4CC(CC(C4)C2)C3)nc2c(Cl)cc(Cl)cc12)C1CCCCN1 +550719,OC(c1c2cc(Cl)cc(Cl)c2nc(C23CC4CC(CC(C4)C2)C3)c1)C1CCCCN1,445.18079,[M+H]+,60.0,test,OC(c1cc(C23CC4CC(CC(C4)C2)C3)nc2c(Cl)cc(Cl)cc12)C1CCCCN1 +550720,OC(c1c2cc(Cl)cc(Cl)c2nc(C23CC4CC(CC(C4)C2)C3)c1)C1CCCCN1,445.18079,[M+H]+,30.0,test,OC(c1cc(C23CC4CC(CC(C4)C2)C3)nc2c(Cl)cc(Cl)cc12)C1CCCCN1 +550721,OC(c1c2cc(Cl)cc(Cl)c2nc(C23CC4CC(CC(C4)C2)C3)c1)C1CCCCN1,445.18079,[M+H]+,20.0,test,OC(c1cc(C23CC4CC(CC(C4)C2)C3)nc2c(Cl)cc(Cl)cc12)C1CCCCN1 +550722,OC(c1c2cc(Cl)cc(Cl)c2nc(C23CC4CC(CC(C4)C2)C3)c1)C1CCCCN1,445.18079,[M+H]+,20.0,test,OC(c1cc(C23CC4CC(CC(C4)C2)C3)nc2c(Cl)cc(Cl)cc12)C1CCCCN1 +550723,OC(c1c2cc(Cl)cc(Cl)c2nc(C23CC4CC(CC(C4)C2)C3)c1)C1CCCCN1,445.18079,[M+H]+,20.0,test,OC(c1cc(C23CC4CC(CC(C4)C2)C3)nc2c(Cl)cc(Cl)cc12)C1CCCCN1 +550724,OC(c1c2cc(Cl)cc(Cl)c2nc(C23CC4CC(CC(C4)C2)C3)c1)C1CCCCN1,445.18079,[M+H]+,60.0,test,OC(c1cc(C23CC4CC(CC(C4)C2)C3)nc2c(Cl)cc(Cl)cc12)C1CCCCN1 +550725,OC(c1c2cc(Cl)cc(Cl)c2nc(C23CC4CC(CC(C4)C2)C3)c1)C1CCCCN1,445.18079,[M+H]+,20.0,test,OC(c1cc(C23CC4CC(CC(C4)C2)C3)nc2c(Cl)cc(Cl)cc12)C1CCCCN1 +550726,OC(c1c2cc(Cl)cc(Cl)c2nc(C23CC4CC(CC(C4)C2)C3)c1)C1CCCCN1,445.18079,[M+H]+,45.0,test,OC(c1cc(C23CC4CC(CC(C4)C2)C3)nc2c(Cl)cc(Cl)cc12)C1CCCCN1 +550727,OC(c1c2cc(Cl)cc(Cl)c2nc(C23CC4CC(CC(C4)C2)C3)c1)C1CCCCN1,445.18079,[M+H]+,60.0,test,OC(c1cc(C23CC4CC(CC(C4)C2)C3)nc2c(Cl)cc(Cl)cc12)C1CCCCN1 +550728,OC(c1c2cc(Cl)cc(Cl)c2nc(C23CC4CC(CC(C4)C2)C3)c1)C1CCCCN1,445.18079,[M+H]+,20.0,test,OC(c1cc(C23CC4CC(CC(C4)C2)C3)nc2c(Cl)cc(Cl)cc12)C1CCCCN1 +550729,OC(c1c2cc(Cl)cc(Cl)c2nc(C23CC4CC(CC(C4)C2)C3)c1)C1CCCCN1,445.18079,[M+H]+,45.0,test,OC(c1cc(C23CC4CC(CC(C4)C2)C3)nc2c(Cl)cc(Cl)cc12)C1CCCCN1 +550730,CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2=CN1CCCC(=O)O,474.16889,[M-H]-,20.0,test,CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2=CN1CCCC(=O)O +550731,CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2=CN1CCCC(=O)O,474.16889,[M-H]-,20.0,test,CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2=CN1CCCC(=O)O +550732,CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2=CN1CCCC(=O)O,474.16889,[M-H]-,60.0,test,CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2=CN1CCCC(=O)O +550733,CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2=CN1CCCC(=O)O,474.16889,[M-H]-,15.0,test,CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2=CN1CCCC(=O)O +550734,CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2=CN1CCCC(=O)O,474.16889,[M-H]-,20.0,test,CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2=CN1CCCC(=O)O +550735,CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2=CN1CCCC(=O)O,476.18344,[M+H]+,20.0,test,CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2=CN1CCCC(=O)O +550736,CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2=CN1CCCC(=O)O,476.18344,[M+H]+,20.0,test,CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2=CN1CCCC(=O)O +550737,CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2=CN1CCCC(=O)O,476.18344,[M+H]+,60.0,test,CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2=CN1CCCC(=O)O +550738,CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2=CN1CCCC(=O)O,476.18344,[M+H]+,30.0,test,CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2=CN1CCCC(=O)O +550739,CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2=CN1CCCC(=O)O,476.18344,[M+H]+,20.0,test,CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2=CN1CCCC(=O)O +550740,CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2=CN1CCCC(=O)O,476.18344,[M+H]+,60.0,test,CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2=CN1CCCC(=O)O +550741,CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2=CN1CCCC(=O)O,476.18344,[M+H]+,30.0,test,CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2=CN1CCCC(=O)O +550742,CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2=CN1CCCC(=O)O,476.18344,[M+H]+,20.0,test,CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2=CN1CCCC(=O)O +550743,CCCCCc1cc2cc(O)cc(Oc3c(CCCCC)cc(O)cc3O)c2c(=O)o1,425.19696,[M-H]-,20.0,test,CCCCCc1cc2cc(O)cc(Oc3c(O)cc(O)cc3CCCCC)c2c(=O)o1 +550744,CCCCCc1cc2cc(O)cc(Oc3c(CCCCC)cc(O)cc3O)c2c(=O)o1,425.19696,[M-H]-,20.0,test,CCCCCc1cc2cc(O)cc(Oc3c(O)cc(O)cc3CCCCC)c2c(=O)o1 +550745,CCCCCc1cc2cc(O)cc(Oc3c(CCCCC)cc(O)cc3O)c2c(=O)o1,425.19696,[M-H]-,60.0,test,CCCCCc1cc2cc(O)cc(Oc3c(O)cc(O)cc3CCCCC)c2c(=O)o1 +550746,CCCCCc1cc2cc(O)cc(Oc3c(CCCCC)cc(O)cc3O)c2c(=O)o1,425.19696,[M-H]-,20.0,test,CCCCCc1cc2cc(O)cc(Oc3c(O)cc(O)cc3CCCCC)c2c(=O)o1 +550747,CCCCCc1cc2cc(O)cc(Oc3c(CCCCC)cc(O)cc3O)c2c(=O)o1,425.19696,[M-H]-,45.0,test,CCCCCc1cc2cc(O)cc(Oc3c(O)cc(O)cc3CCCCC)c2c(=O)o1 +550748,CCCCCc1cc2cc(O)cc(Oc3c(CCCCC)cc(O)cc3O)c2c(=O)o1,425.19696,[M-H]-,60.0,test,CCCCCc1cc2cc(O)cc(Oc3c(O)cc(O)cc3CCCCC)c2c(=O)o1 +550749,CCCCCc1cc2cc(O)cc(Oc3c(CCCCC)cc(O)cc3O)c2c(=O)o1,425.19696,[M-H]-,20.0,test,CCCCCc1cc2cc(O)cc(Oc3c(O)cc(O)cc3CCCCC)c2c(=O)o1 +550750,CCCCCc1cc2cc(O)cc(Oc3c(CCCCC)cc(O)cc3O)c2c(=O)o1,425.19696,[M-H]-,45.0,test,CCCCCc1cc2cc(O)cc(Oc3c(O)cc(O)cc3CCCCC)c2c(=O)o1 +550751,CCCCCc1cc2cc(O)cc(Oc3c(CCCCC)cc(O)cc3O)c2c(=O)o1,427.21151,[M+H]+,20.0,test,CCCCCc1cc2cc(O)cc(Oc3c(O)cc(O)cc3CCCCC)c2c(=O)o1 +550752,CCCCCc1cc2cc(O)cc(Oc3c(CCCCC)cc(O)cc3O)c2c(=O)o1,427.21151,[M+H]+,20.0,test,CCCCCc1cc2cc(O)cc(Oc3c(O)cc(O)cc3CCCCC)c2c(=O)o1 +550753,CCCCCc1cc2cc(O)cc(Oc3c(CCCCC)cc(O)cc3O)c2c(=O)o1,427.21151,[M+H]+,30.0,test,CCCCCc1cc2cc(O)cc(Oc3c(O)cc(O)cc3CCCCC)c2c(=O)o1 +550754,CCCCCc1cc2cc(O)cc(Oc3c(CCCCC)cc(O)cc3O)c2c(=O)o1,427.21151,[M+H]+,60.0,test,CCCCCc1cc2cc(O)cc(Oc3c(O)cc(O)cc3CCCCC)c2c(=O)o1 +550755,CCCCCc1cc2cc(O)cc(Oc3c(CCCCC)cc(O)cc3O)c2c(=O)o1,427.21151,[M+H]+,20.0,test,CCCCCc1cc2cc(O)cc(Oc3c(O)cc(O)cc3CCCCC)c2c(=O)o1 +550756,CCCCCc1cc2cc(O)cc(Oc3c(CCCCC)cc(O)cc3O)c2c(=O)o1,427.21151,[M+H]+,45.0,test,CCCCCc1cc2cc(O)cc(Oc3c(O)cc(O)cc3CCCCC)c2c(=O)o1 +550757,CCCCCc1cc2cc(O)cc(Oc3c(CCCCC)cc(O)cc3O)c2c(=O)o1,427.21151,[M+H]+,60.0,test,CCCCCc1cc2cc(O)cc(Oc3c(O)cc(O)cc3CCCCC)c2c(=O)o1 +550758,CCCCCc1cc2cc(O)cc(Oc3c(CCCCC)cc(O)cc3O)c2c(=O)o1,427.21151,[M+H]+,20.0,test,CCCCCc1cc2cc(O)cc(Oc3c(O)cc(O)cc3CCCCC)c2c(=O)o1 +550759,O=C(NC1CCCCCC1)C1CCCN(C(=O)Cc2cccc3ccccc23)C1,393.25365,[M+H]+,45.0,test,O=C(NC1CCCCCC1)C1CCCN(C(=O)Cc2cccc3ccccc23)C1 +550760,O=C(NC1CCCCCC1)C1CCCN(C(=O)Cc2cccc3ccccc23)C1,393.25365,[M+H]+,45.0,test,O=C(NC1CCCCCC1)C1CCCN(C(=O)Cc2cccc3ccccc23)C1 +550761,O=C(NC1CCCCCC1)C1CCCN(C(=O)Cc2cccc3ccccc23)C1,393.25365,[M+H]+,45.0,test,O=C(NC1CCCCCC1)C1CCCN(C(=O)Cc2cccc3ccccc23)C1 +550762,O=C(NC1CCCCCC1)C1CCCN(C(=O)Cc2cccc3ccccc23)C1,393.25365,[M+H]+,60.0,test,O=C(NC1CCCCCC1)C1CCCN(C(=O)Cc2cccc3ccccc23)C1 +550763,O=C(NC1CCCCCC1)C1CCCN(C(=O)Cc2cccc3ccccc23)C1,393.25365,[M+H]+,20.0,test,O=C(NC1CCCCCC1)C1CCCN(C(=O)Cc2cccc3ccccc23)C1 +550764,COc1ccc(CCC(=O)N2CCCC(C)(C(=O)NCc3ccccc3C)C2)cc1,453.2395,[M+FA]-,20.0,test,COc1ccc(CCC(=O)N2CCCC(C)(C(=O)NCc3ccccc3C)C2)cc1 +550765,COc1ccc(CCC(=O)N2CCCC(C)(C(=O)NCc3ccccc3C)C2)cc1,453.2395,[M+FA]-,20.0,test,COc1ccc(CCC(=O)N2CCCC(C)(C(=O)NCc3ccccc3C)C2)cc1 +550766,COc1ccc(CCC(=O)N2CCCC(C)(C(=O)NCc3ccccc3C)C2)cc1,453.2395,[M+FA]-,60.0,test,COc1ccc(CCC(=O)N2CCCC(C)(C(=O)NCc3ccccc3C)C2)cc1 +550767,COc1ccc(CCC(=O)N2CCCC(C)(C(=O)NCc3ccccc3C)C2)cc1,453.2395,[M+FA]-,15.0,test,COc1ccc(CCC(=O)N2CCCC(C)(C(=O)NCc3ccccc3C)C2)cc1 +550768,COc1ccc(CCC(=O)N2CCCC(C)(C(=O)NCc3ccccc3C)C2)cc1,453.2395,[M+FA]-,20.0,test,COc1ccc(CCC(=O)N2CCCC(C)(C(=O)NCc3ccccc3C)C2)cc1 +550769,COc1ccc(CCC(=O)N2CCCC(C)(C(=O)NCc3ccccc3C)C2)cc1,409.24857,[M+H]+,20.0,test,COc1ccc(CCC(=O)N2CCCC(C)(C(=O)NCc3ccccc3C)C2)cc1 +550770,COc1ccc(CCC(=O)N2CCCC(C)(C(=O)NCc3ccccc3C)C2)cc1,409.24857,[M+H]+,20.0,test,COc1ccc(CCC(=O)N2CCCC(C)(C(=O)NCc3ccccc3C)C2)cc1 +550771,COc1ccc(CCC(=O)N2CCCC(C)(C(=O)NCc3ccccc3C)C2)cc1,409.24857,[M+H]+,30.0,test,COc1ccc(CCC(=O)N2CCCC(C)(C(=O)NCc3ccccc3C)C2)cc1 +550772,COc1ccc(CCC(=O)N2CCCC(C)(C(=O)NCc3ccccc3C)C2)cc1,409.24857,[M+H]+,60.0,test,COc1ccc(CCC(=O)N2CCCC(C)(C(=O)NCc3ccccc3C)C2)cc1 +550773,COc1ccc(CCC(=O)N2CCCC(C)(C(=O)NCc3ccccc3C)C2)cc1,409.24857,[M+H]+,15.0,test,COc1ccc(CCC(=O)N2CCCC(C)(C(=O)NCc3ccccc3C)C2)cc1 +550774,COc1ccc(CCC(=O)N2CCCC(C)(C(=O)NCc3ccccc3C)C2)cc1,409.24857,[M+H]+,20.0,test,COc1ccc(CCC(=O)N2CCCC(C)(C(=O)NCc3ccccc3C)C2)cc1 +550775,COc1ccc(CCC(=O)N2CCCC(C)(C(=O)NCc3ccccc3C)C2)cc1,409.24857,[M+H]+,60.0,test,COc1ccc(CCC(=O)N2CCCC(C)(C(=O)NCc3ccccc3C)C2)cc1 +550776,COc1ccc(CCC(=O)N2CCCC(C)(C(=O)NCc3ccccc3C)C2)cc1,409.24857,[M+H]+,20.0,test,COc1ccc(CCC(=O)N2CCCC(C)(C(=O)NCc3ccccc3C)C2)cc1 +550777,O=C(CCc1ccc(O)cc1)CC(CCc1ccc(O)cc1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,475.19736,[M-H]-,20.0,test,O=C(CCc1ccc(O)cc1)CC(CCc1ccc(O)cc1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +550778,O=C(CCc1ccc(O)cc1)CC(CCc1ccc(O)cc1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,475.19736,[M-H]-,20.0,test,O=C(CCc1ccc(O)cc1)CC(CCc1ccc(O)cc1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +550779,O=C(CCc1ccc(O)cc1)CC(CCc1ccc(O)cc1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,475.19736,[M-H]-,60.0,test,O=C(CCc1ccc(O)cc1)CC(CCc1ccc(O)cc1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +550780,O=C(CCc1ccc(O)cc1)CC(CCc1ccc(O)cc1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,475.19736,[M-H]-,15.0,test,O=C(CCc1ccc(O)cc1)CC(CCc1ccc(O)cc1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +550781,O=C(CCc1ccc(O)cc1)CC(CCc1ccc(O)cc1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,475.19736,[M-H]-,20.0,test,O=C(CCc1ccc(O)cc1)CC(CCc1ccc(O)cc1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +550782,O=C(CCc1ccc(O)cc1)CC(CCc1ccc(O)cc1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,511.17403,[M+Cl]-,20.0,test,O=C(CCc1ccc(O)cc1)CC(CCc1ccc(O)cc1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +550783,O=C(CCc1ccc(O)cc1)CC(CCc1ccc(O)cc1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,511.17403,[M+Cl]-,20.0,test,O=C(CCc1ccc(O)cc1)CC(CCc1ccc(O)cc1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +550784,O=C(CCc1ccc(O)cc1)CC(CCc1ccc(O)cc1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,511.17403,[M+Cl]-,60.0,test,O=C(CCc1ccc(O)cc1)CC(CCc1ccc(O)cc1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +550785,O=C(CCc1ccc(O)cc1)CC(CCc1ccc(O)cc1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,511.17403,[M+Cl]-,30.0,test,O=C(CCc1ccc(O)cc1)CC(CCc1ccc(O)cc1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +550786,O=C(CCc1ccc(O)cc1)CC(CCc1ccc(O)cc1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,511.17403,[M+Cl]-,20.0,test,O=C(CCc1ccc(O)cc1)CC(CCc1ccc(O)cc1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +550787,O=C(CCc1ccc(O)cc1)CC(CCc1ccc(O)cc1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,521.20284,[M+FA]-,20.0,test,O=C(CCc1ccc(O)cc1)CC(CCc1ccc(O)cc1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +550788,O=C(CCc1ccc(O)cc1)CC(CCc1ccc(O)cc1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,521.20284,[M+FA]-,20.0,test,O=C(CCc1ccc(O)cc1)CC(CCc1ccc(O)cc1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +550789,O=C(CCc1ccc(O)cc1)CC(CCc1ccc(O)cc1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,521.20284,[M+FA]-,60.0,test,O=C(CCc1ccc(O)cc1)CC(CCc1ccc(O)cc1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +550790,O=C(CCc1ccc(O)cc1)CC(CCc1ccc(O)cc1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,521.20284,[M+FA]-,15.0,test,O=C(CCc1ccc(O)cc1)CC(CCc1ccc(O)cc1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +550791,O=C(CCc1ccc(O)cc1)CC(CCc1ccc(O)cc1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,521.20284,[M+FA]-,20.0,test,O=C(CCc1ccc(O)cc1)CC(CCc1ccc(O)cc1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +550792,O=C(CCc1ccc(O)cc1)CC(CCc1ccc(O)cc1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,521.20284,[M+FA]-,60.0,test,O=C(CCc1ccc(O)cc1)CC(CCc1ccc(O)cc1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +550793,O=C(CCc1ccc(O)cc1)CC(CCc1ccc(O)cc1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,521.20284,[M+FA]-,20.0,test,O=C(CCc1ccc(O)cc1)CC(CCc1ccc(O)cc1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +550794,O=C(CCc1ccc(O)cc1)CC(CCc1ccc(O)cc1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,494.23846,[M+NH4]+,20.0,test,O=C(CCc1ccc(O)cc1)CC(CCc1ccc(O)cc1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +550795,O=C(CCc1ccc(O)cc1)CC(CCc1ccc(O)cc1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,494.23846,[M+NH4]+,20.0,test,O=C(CCc1ccc(O)cc1)CC(CCc1ccc(O)cc1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +550796,O=C(CCc1ccc(O)cc1)CC(CCc1ccc(O)cc1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,494.23846,[M+NH4]+,60.0,test,O=C(CCc1ccc(O)cc1)CC(CCc1ccc(O)cc1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +550797,O=C(CCc1ccc(O)cc1)CC(CCc1ccc(O)cc1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,494.23846,[M+NH4]+,15.0,test,O=C(CCc1ccc(O)cc1)CC(CCc1ccc(O)cc1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +550798,O=C(CCc1ccc(O)cc1)CC(CCc1ccc(O)cc1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,494.23846,[M+NH4]+,20.0,test,O=C(CCc1ccc(O)cc1)CC(CCc1ccc(O)cc1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +550799,C[C@H]1CN(Cc2ccc(CC(=O)N3CCC(Nc4cc(F)ccc4)CC3)cc2)CCN1,425.27112,[M+H]+,20.0,test,C[C@H]1CN(Cc2ccc(CC(=O)N3CCC(Nc4cccc(F)c4)CC3)cc2)CCN1 +550800,C[C@H]1CN(Cc2ccc(CC(=O)N3CCC(Nc4cc(F)ccc4)CC3)cc2)CCN1,425.27112,[M+H]+,20.0,test,C[C@H]1CN(Cc2ccc(CC(=O)N3CCC(Nc4cccc(F)c4)CC3)cc2)CCN1 +550801,C[C@H]1CN(Cc2ccc(CC(=O)N3CCC(Nc4cc(F)ccc4)CC3)cc2)CCN1,425.27112,[M+H]+,60.0,test,C[C@H]1CN(Cc2ccc(CC(=O)N3CCC(Nc4cccc(F)c4)CC3)cc2)CCN1 +550802,C[C@H]1CN(Cc2ccc(CC(=O)N3CCC(Nc4cc(F)ccc4)CC3)cc2)CCN1,425.27112,[M+H]+,20.0,test,C[C@H]1CN(Cc2ccc(CC(=O)N3CCC(Nc4cccc(F)c4)CC3)cc2)CCN1 +550803,C[C@H]1CN(Cc2ccc(CC(=O)N3CCC(Nc4cc(F)ccc4)CC3)cc2)CCN1,425.27112,[M+H]+,45.0,test,C[C@H]1CN(Cc2ccc(CC(=O)N3CCC(Nc4cccc(F)c4)CC3)cc2)CCN1 +550804,C[C@H]1CN(Cc2ccc(CC(=O)N3CCC(Nc4cc(F)ccc4)CC3)cc2)CCN1,425.27112,[M+H]+,60.0,test,C[C@H]1CN(Cc2ccc(CC(=O)N3CCC(Nc4cccc(F)c4)CC3)cc2)CCN1 +550805,C[C@H]1CN(Cc2ccc(CC(=O)N3CCC(Nc4cc(F)ccc4)CC3)cc2)CCN1,425.27112,[M+H]+,20.0,test,C[C@H]1CN(Cc2ccc(CC(=O)N3CCC(Nc4cccc(F)c4)CC3)cc2)CCN1 +550806,C[C@H]1CN(Cc2ccc(CC(=O)N3CCC(Nc4cc(F)ccc4)CC3)cc2)CCN1,425.27112,[M+H]+,45.0,test,C[C@H]1CN(Cc2ccc(CC(=O)N3CCC(Nc4cccc(F)c4)CC3)cc2)CCN1 +550807,CCc1ccc(N(CC(C)C)S(=O)(=O)c2cc(CO)c(OCC3CCOCC3)cc2)cc1,496.19299,[M+Cl]-,20.0,test,CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc(OCC3CCOCC3)c(CO)c2)cc1 +550808,CCc1ccc(N(CC(C)C)S(=O)(=O)c2cc(CO)c(OCC3CCOCC3)cc2)cc1,496.19299,[M+Cl]-,20.0,test,CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc(OCC3CCOCC3)c(CO)c2)cc1 +550809,CCc1ccc(N(CC(C)C)S(=O)(=O)c2cc(CO)c(OCC3CCOCC3)cc2)cc1,496.19299,[M+Cl]-,60.0,test,CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc(OCC3CCOCC3)c(CO)c2)cc1 +550810,CCc1ccc(N(CC(C)C)S(=O)(=O)c2cc(CO)c(OCC3CCOCC3)cc2)cc1,496.19299,[M+Cl]-,15.0,test,CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc(OCC3CCOCC3)c(CO)c2)cc1 +550811,CCc1ccc(N(CC(C)C)S(=O)(=O)c2cc(CO)c(OCC3CCOCC3)cc2)cc1,496.19299,[M+Cl]-,20.0,test,CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc(OCC3CCOCC3)c(CO)c2)cc1 +550812,CCc1ccc(N(CC(C)C)S(=O)(=O)c2cc(CO)c(OCC3CCOCC3)cc2)cc1,462.23087,[M+H]+,20.0,test,CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc(OCC3CCOCC3)c(CO)c2)cc1 +550813,CCc1ccc(N(CC(C)C)S(=O)(=O)c2cc(CO)c(OCC3CCOCC3)cc2)cc1,462.23087,[M+H]+,20.0,test,CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc(OCC3CCOCC3)c(CO)c2)cc1 +550814,CCc1ccc(N(CC(C)C)S(=O)(=O)c2cc(CO)c(OCC3CCOCC3)cc2)cc1,462.23087,[M+H]+,60.0,test,CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc(OCC3CCOCC3)c(CO)c2)cc1 +550815,CCc1ccc(N(CC(C)C)S(=O)(=O)c2cc(CO)c(OCC3CCOCC3)cc2)cc1,462.23087,[M+H]+,15.0,test,CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc(OCC3CCOCC3)c(CO)c2)cc1 +550816,CCc1ccc(N(CC(C)C)S(=O)(=O)c2cc(CO)c(OCC3CCOCC3)cc2)cc1,462.23087,[M+H]+,20.0,test,CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc(OCC3CCOCC3)c(CO)c2)cc1 +550817,CCc1ccc(N(CC(C)C)S(=O)(=O)c2cc(CO)c(OCC3CCOCC3)cc2)cc1,462.23087,[M+H]+,60.0,test,CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc(OCC3CCOCC3)c(CO)c2)cc1 +550818,CCc1ccc(N(CC(C)C)S(=O)(=O)c2cc(CO)c(OCC3CCOCC3)cc2)cc1,462.23087,[M+H]+,15.0,test,CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc(OCC3CCOCC3)c(CO)c2)cc1 +550819,CCc1ccc(N(CC(C)C)S(=O)(=O)c2cc(CO)c(OCC3CCOCC3)cc2)cc1,462.23087,[M+H]+,20.0,test,CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc(OCC3CCOCC3)c(CO)c2)cc1 +550820,CC(C)=CCCC1(C)/C=C/C(OC(=O)C=C(C)C)C(C)(O)/C=C/C(=O)/C(CO)=C\C1,461.25448,[M+FA]-,20.0,test,CC(C)=CCCC1(C)/C=C/C(OC(=O)C=C(C)C)C(C)(O)/C=C/C(=O)/C(CO)=C\C1 +550821,CC(C)=CCCC1(C)/C=C/C(OC(=O)C=C(C)C)C(C)(O)/C=C/C(=O)/C(CO)=C\C1,461.25448,[M+FA]-,20.0,test,CC(C)=CCCC1(C)/C=C/C(OC(=O)C=C(C)C)C(C)(O)/C=C/C(=O)/C(CO)=C\C1 +550822,CC(C)=CCCC1(C)/C=C/C(OC(=O)C=C(C)C)C(C)(O)/C=C/C(=O)/C(CO)=C\C1,461.25448,[M+FA]-,60.0,test,CC(C)=CCCC1(C)/C=C/C(OC(=O)C=C(C)C)C(C)(O)/C=C/C(=O)/C(CO)=C\C1 +550823,CC(C)=CCCC1(C)/C=C/C(OC(=O)C=C(C)C)C(C)(O)/C=C/C(=O)/C(CO)=C\C1,461.25448,[M+FA]-,15.0,test,CC(C)=CCCC1(C)/C=C/C(OC(=O)C=C(C)C)C(C)(O)/C=C/C(=O)/C(CO)=C\C1 +550824,CC(C)=CCCC1(C)/C=C/C(OC(=O)C=C(C)C)C(C)(O)/C=C/C(=O)/C(CO)=C\C1,461.25448,[M+FA]-,20.0,test,CC(C)=CCCC1(C)/C=C/C(OC(=O)C=C(C)C)C(C)(O)/C=C/C(=O)/C(CO)=C\C1 +550825,CC(C)=CCCC1(C)/C=C/C(OC(=O)C=C(C)C)C(C)(O)/C=C/C(=O)/C(CO)=C\C1,399.25299,[M+H-H2O]+,20.0,test,CC(C)=CCCC1(C)/C=C/C(OC(=O)C=C(C)C)C(C)(O)/C=C/C(=O)/C(CO)=C\C1 +550826,CC(C)=CCCC1(C)/C=C/C(OC(=O)C=C(C)C)C(C)(O)/C=C/C(=O)/C(CO)=C\C1,399.25299,[M+H-H2O]+,20.0,test,CC(C)=CCCC1(C)/C=C/C(OC(=O)C=C(C)C)C(C)(O)/C=C/C(=O)/C(CO)=C\C1 +550827,CC(C)=CCCC1(C)/C=C/C(OC(=O)C=C(C)C)C(C)(O)/C=C/C(=O)/C(CO)=C\C1,399.25299,[M+H-H2O]+,60.0,test,CC(C)=CCCC1(C)/C=C/C(OC(=O)C=C(C)C)C(C)(O)/C=C/C(=O)/C(CO)=C\C1 +550828,CC(C)=CCCC1(C)/C=C/C(OC(=O)C=C(C)C)C(C)(O)/C=C/C(=O)/C(CO)=C\C1,399.25299,[M+H-H2O]+,15.0,test,CC(C)=CCCC1(C)/C=C/C(OC(=O)C=C(C)C)C(C)(O)/C=C/C(=O)/C(CO)=C\C1 +550829,CC(C)=CCCC1(C)/C=C/C(OC(=O)C=C(C)C)C(C)(O)/C=C/C(=O)/C(CO)=C\C1,399.25299,[M+H-H2O]+,20.0,test,CC(C)=CCCC1(C)/C=C/C(OC(=O)C=C(C)C)C(C)(O)/C=C/C(=O)/C(CO)=C\C1 +550830,CC(C)=CCCC1(C)/C=C/C(OC(=O)C=C(C)C)C(C)(O)/C=C/C(=O)/C(CO)=C\C1,399.25299,[M+H-H2O]+,60.0,test,CC(C)=CCCC1(C)/C=C/C(OC(=O)C=C(C)C)C(C)(O)/C=C/C(=O)/C(CO)=C\C1 +550831,CC(C)=CCCC1(C)/C=C/C(OC(=O)C=C(C)C)C(C)(O)/C=C/C(=O)/C(CO)=C\C1,399.25299,[M+H-H2O]+,15.0,test,CC(C)=CCCC1(C)/C=C/C(OC(=O)C=C(C)C)C(C)(O)/C=C/C(=O)/C(CO)=C\C1 +550832,CC(C)=CCCC1(C)/C=C/C(OC(=O)C=C(C)C)C(C)(O)/C=C/C(=O)/C(CO)=C\C1,399.25299,[M+H-H2O]+,20.0,test,CC(C)=CCCC1(C)/C=C/C(OC(=O)C=C(C)C)C(C)(O)/C=C/C(=O)/C(CO)=C\C1 +550833,CC(C)=CCCC1(C)/C=C/C(OC(=O)C=C(C)C)C(C)(O)/C=C/C(=O)/C(CO)=C\C1,439.24549,[M+Na]+,20.0,test,CC(C)=CCCC1(C)/C=C/C(OC(=O)C=C(C)C)C(C)(O)/C=C/C(=O)/C(CO)=C\C1 +550834,CC(C)=CCCC1(C)/C=C/C(OC(=O)C=C(C)C)C(C)(O)/C=C/C(=O)/C(CO)=C\C1,439.24549,[M+Na]+,20.0,test,CC(C)=CCCC1(C)/C=C/C(OC(=O)C=C(C)C)C(C)(O)/C=C/C(=O)/C(CO)=C\C1 +550835,CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1cc2c(cc1)[nH]nc2)c1c(Cl)cc(F)cc1,445.11246,[M-H]-,20.0,test,CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2[nH]ncc2c1)c1ccc(F)cc1Cl +550836,CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1cc2c(cc1)[nH]nc2)c1c(Cl)cc(F)cc1,445.11246,[M-H]-,20.0,test,CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2[nH]ncc2c1)c1ccc(F)cc1Cl +550837,CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1cc2c(cc1)[nH]nc2)c1c(Cl)cc(F)cc1,445.11246,[M-H]-,30.0,test,CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2[nH]ncc2c1)c1ccc(F)cc1Cl +550838,CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1cc2c(cc1)[nH]nc2)c1c(Cl)cc(F)cc1,445.11246,[M-H]-,20.0,test,CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2[nH]ncc2c1)c1ccc(F)cc1Cl +550839,CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1cc2c(cc1)[nH]nc2)c1c(Cl)cc(F)cc1,447.12701,[M+H]+,20.0,test,CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2[nH]ncc2c1)c1ccc(F)cc1Cl +550840,CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1cc2c(cc1)[nH]nc2)c1c(Cl)cc(F)cc1,447.12701,[M+H]+,20.0,test,CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2[nH]ncc2c1)c1ccc(F)cc1Cl +550841,CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1cc2c(cc1)[nH]nc2)c1c(Cl)cc(F)cc1,447.12701,[M+H]+,60.0,test,CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2[nH]ncc2c1)c1ccc(F)cc1Cl +550842,CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1cc2c(cc1)[nH]nc2)c1c(Cl)cc(F)cc1,447.12701,[M+H]+,20.0,test,CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2[nH]ncc2c1)c1ccc(F)cc1Cl +550843,CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1cc2c(cc1)[nH]nc2)c1c(Cl)cc(F)cc1,447.12701,[M+H]+,45.0,test,CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2[nH]ncc2c1)c1ccc(F)cc1Cl +550844,CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1cc2c(cc1)[nH]nc2)c1c(Cl)cc(F)cc1,447.12701,[M+H]+,60.0,test,CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2[nH]ncc2c1)c1ccc(F)cc1Cl +550845,CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1cc2c(cc1)[nH]nc2)c1c(Cl)cc(F)cc1,447.12701,[M+H]+,20.0,test,CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2[nH]ncc2c1)c1ccc(F)cc1Cl +550846,CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1cc2c(cc1)[nH]nc2)c1c(Cl)cc(F)cc1,447.12701,[M+H]+,45.0,test,CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2[nH]ncc2c1)c1ccc(F)cc1Cl +550847,Cn1cnc(-c2cc3nccc(Oc4c(F)cc(NC(=S)NC(=O)Cc5ccccc5)cc4)c3s2)c1,516.09697,[M-H]-,20.0,test,Cn1cnc(-c2cc3nccc(Oc4ccc(NC(=S)NC(=O)Cc5ccccc5)cc4F)c3s2)c1 +550848,Cn1cnc(-c2cc3nccc(Oc4c(F)cc(NC(=S)NC(=O)Cc5ccccc5)cc4)c3s2)c1,516.09697,[M-H]-,20.0,test,Cn1cnc(-c2cc3nccc(Oc4ccc(NC(=S)NC(=O)Cc5ccccc5)cc4F)c3s2)c1 +550849,Cn1cnc(-c2cc3nccc(Oc4c(F)cc(NC(=S)NC(=O)Cc5ccccc5)cc4)c3s2)c1,516.09697,[M-H]-,60.0,test,Cn1cnc(-c2cc3nccc(Oc4ccc(NC(=S)NC(=O)Cc5ccccc5)cc4F)c3s2)c1 +550850,Cn1cnc(-c2cc3nccc(Oc4c(F)cc(NC(=S)NC(=O)Cc5ccccc5)cc4)c3s2)c1,516.09697,[M-H]-,15.0,test,Cn1cnc(-c2cc3nccc(Oc4ccc(NC(=S)NC(=O)Cc5ccccc5)cc4F)c3s2)c1 +550851,Cn1cnc(-c2cc3nccc(Oc4c(F)cc(NC(=S)NC(=O)Cc5ccccc5)cc4)c3s2)c1,516.09697,[M-H]-,20.0,test,Cn1cnc(-c2cc3nccc(Oc4ccc(NC(=S)NC(=O)Cc5ccccc5)cc4F)c3s2)c1 +550852,Cn1cnc(-c2cc3nccc(Oc4c(F)cc(NC(=S)NC(=O)Cc5ccccc5)cc4)c3s2)c1,516.09697,[M-H]-,60.0,test,Cn1cnc(-c2cc3nccc(Oc4ccc(NC(=S)NC(=O)Cc5ccccc5)cc4F)c3s2)c1 +550853,Cn1cnc(-c2cc3nccc(Oc4c(F)cc(NC(=S)NC(=O)Cc5ccccc5)cc4)c3s2)c1,516.09697,[M-H]-,15.0,test,Cn1cnc(-c2cc3nccc(Oc4ccc(NC(=S)NC(=O)Cc5ccccc5)cc4F)c3s2)c1 +550854,Cn1cnc(-c2cc3nccc(Oc4c(F)cc(NC(=S)NC(=O)Cc5ccccc5)cc4)c3s2)c1,516.09697,[M-H]-,20.0,test,Cn1cnc(-c2cc3nccc(Oc4ccc(NC(=S)NC(=O)Cc5ccccc5)cc4F)c3s2)c1 +550855,Cn1cnc(-c2cc3nccc(Oc4c(F)cc(NC(=S)NC(=O)Cc5ccccc5)cc4)c3s2)c1,518.11152,[M+H]+,20.0,test,Cn1cnc(-c2cc3nccc(Oc4ccc(NC(=S)NC(=O)Cc5ccccc5)cc4F)c3s2)c1 +550856,Cn1cnc(-c2cc3nccc(Oc4c(F)cc(NC(=S)NC(=O)Cc5ccccc5)cc4)c3s2)c1,518.11152,[M+H]+,20.0,test,Cn1cnc(-c2cc3nccc(Oc4ccc(NC(=S)NC(=O)Cc5ccccc5)cc4F)c3s2)c1 +550857,Cn1cnc(-c2cc3nccc(Oc4c(F)cc(NC(=S)NC(=O)Cc5ccccc5)cc4)c3s2)c1,518.11152,[M+H]+,60.0,test,Cn1cnc(-c2cc3nccc(Oc4ccc(NC(=S)NC(=O)Cc5ccccc5)cc4F)c3s2)c1 +550858,Cn1cnc(-c2cc3nccc(Oc4c(F)cc(NC(=S)NC(=O)Cc5ccccc5)cc4)c3s2)c1,518.11152,[M+H]+,30.0,test,Cn1cnc(-c2cc3nccc(Oc4ccc(NC(=S)NC(=O)Cc5ccccc5)cc4F)c3s2)c1 +550859,Cn1cnc(-c2cc3nccc(Oc4c(F)cc(NC(=S)NC(=O)Cc5ccccc5)cc4)c3s2)c1,518.11152,[M+H]+,20.0,test,Cn1cnc(-c2cc3nccc(Oc4ccc(NC(=S)NC(=O)Cc5ccccc5)cc4F)c3s2)c1 +550860,C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21,462.16347,[M-H]-,20.0,test,C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21 +550861,C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21,462.16347,[M-H]-,20.0,test,C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21 +550862,C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21,462.16347,[M-H]-,60.0,test,C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21 +550863,C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21,462.16347,[M-H]-,15.0,test,C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21 +550864,C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21,462.16347,[M-H]-,20.0,test,C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21 +550865,C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21,508.16895,[M+FA]-,20.0,test,C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21 +550866,C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21,508.16895,[M+FA]-,20.0,test,C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21 +550867,C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21,508.16895,[M+FA]-,60.0,test,C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21 +550868,C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21,508.16895,[M+FA]-,15.0,test,C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21 +550869,C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21,508.16895,[M+FA]-,20.0,test,C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21 +550870,C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21,508.16895,[M+FA]-,60.0,test,C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21 +550871,C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21,508.16895,[M+FA]-,15.0,test,C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21 +550872,C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21,508.16895,[M+FA]-,20.0,test,C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21 +550873,C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21,464.17802,[M+H]+,15.0,test,C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21 +550874,C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21,464.17802,[M+H]+,15.0,test,C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21 +550875,C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21,464.17802,[M+H]+,20.0,test,C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21 +550876,C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21,464.17802,[M+H]+,60.0,test,C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21 +550877,C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21,464.17802,[M+H]+,15.0,test,C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21 +550878,O=C(CCn1ccc2ccccc21)NC(Cc1ccccc1)c1nc2ccccc2[nH]1,407.18774,[M-H]-,20.0,test,O=C(CCn1ccc2ccccc21)NC(Cc1ccccc1)c1nc2ccccc2[nH]1 +550879,O=C(CCn1ccc2ccccc21)NC(Cc1ccccc1)c1nc2ccccc2[nH]1,407.18774,[M-H]-,20.0,test,O=C(CCn1ccc2ccccc21)NC(Cc1ccccc1)c1nc2ccccc2[nH]1 +550880,O=C(CCn1ccc2ccccc21)NC(Cc1ccccc1)c1nc2ccccc2[nH]1,407.18774,[M-H]-,60.0,test,O=C(CCn1ccc2ccccc21)NC(Cc1ccccc1)c1nc2ccccc2[nH]1 +550881,O=C(CCn1ccc2ccccc21)NC(Cc1ccccc1)c1nc2ccccc2[nH]1,407.18774,[M-H]-,30.0,test,O=C(CCn1ccc2ccccc21)NC(Cc1ccccc1)c1nc2ccccc2[nH]1 +550882,O=C(CCn1ccc2ccccc21)NC(Cc1ccccc1)c1nc2ccccc2[nH]1,407.18774,[M-H]-,20.0,test,O=C(CCn1ccc2ccccc21)NC(Cc1ccccc1)c1nc2ccccc2[nH]1 +550883,O=C(CCn1ccc2ccccc21)NC(Cc1ccccc1)c1nc2ccccc2[nH]1,443.16441,[M+Cl]-,15.0,test,O=C(CCn1ccc2ccccc21)NC(Cc1ccccc1)c1nc2ccccc2[nH]1 +550884,O=C(CCn1ccc2ccccc21)NC(Cc1ccccc1)c1nc2ccccc2[nH]1,443.16441,[M+Cl]-,15.0,test,O=C(CCn1ccc2ccccc21)NC(Cc1ccccc1)c1nc2ccccc2[nH]1 +550885,O=C(CCn1ccc2ccccc21)NC(Cc1ccccc1)c1nc2ccccc2[nH]1,443.16441,[M+Cl]-,20.0,test,O=C(CCn1ccc2ccccc21)NC(Cc1ccccc1)c1nc2ccccc2[nH]1 +550886,O=C(CCn1ccc2ccccc21)NC(Cc1ccccc1)c1nc2ccccc2[nH]1,443.16441,[M+Cl]-,60.0,test,O=C(CCn1ccc2ccccc21)NC(Cc1ccccc1)c1nc2ccccc2[nH]1 +550887,O=C(CCn1ccc2ccccc21)NC(Cc1ccccc1)c1nc2ccccc2[nH]1,443.16441,[M+Cl]-,15.0,test,O=C(CCn1ccc2ccccc21)NC(Cc1ccccc1)c1nc2ccccc2[nH]1 +550888,O=C(CCn1ccc2ccccc21)NC(Cc1ccccc1)c1nc2ccccc2[nH]1,409.20229,[M+H]+,20.0,test,O=C(CCn1ccc2ccccc21)NC(Cc1ccccc1)c1nc2ccccc2[nH]1 +550889,O=C(CCn1ccc2ccccc21)NC(Cc1ccccc1)c1nc2ccccc2[nH]1,409.20229,[M+H]+,20.0,test,O=C(CCn1ccc2ccccc21)NC(Cc1ccccc1)c1nc2ccccc2[nH]1 +550890,O=C(CCn1ccc2ccccc21)NC(Cc1ccccc1)c1nc2ccccc2[nH]1,409.20229,[M+H]+,30.0,test,O=C(CCn1ccc2ccccc21)NC(Cc1ccccc1)c1nc2ccccc2[nH]1 +550891,O=C(CCn1ccc2ccccc21)NC(Cc1ccccc1)c1nc2ccccc2[nH]1,409.20229,[M+H]+,60.0,test,O=C(CCn1ccc2ccccc21)NC(Cc1ccccc1)c1nc2ccccc2[nH]1 +550892,O=C(CCn1ccc2ccccc21)NC(Cc1ccccc1)c1nc2ccccc2[nH]1,409.20229,[M+H]+,20.0,test,O=C(CCn1ccc2ccccc21)NC(Cc1ccccc1)c1nc2ccccc2[nH]1 +550893,O=C(CCn1ccc2ccccc21)NC(Cc1ccccc1)c1nc2ccccc2[nH]1,409.20229,[M+H]+,45.0,test,O=C(CCn1ccc2ccccc21)NC(Cc1ccccc1)c1nc2ccccc2[nH]1 +550894,O=C(CCn1ccc2ccccc21)NC(Cc1ccccc1)c1nc2ccccc2[nH]1,409.20229,[M+H]+,60.0,test,O=C(CCn1ccc2ccccc21)NC(Cc1ccccc1)c1nc2ccccc2[nH]1 +550895,O=C(CCn1ccc2ccccc21)NC(Cc1ccccc1)c1nc2ccccc2[nH]1,409.20229,[M+H]+,20.0,test,O=C(CCn1ccc2ccccc21)NC(Cc1ccccc1)c1nc2ccccc2[nH]1 +550896,Cc1ccccc1-n1c(SCC(=O)Nc2ccccc2)nc2c(cc3CCCCc3n2)c1=O,457.16927,[M+H]+,20.0,test,Cc1ccccc1-n1c(SCC(=O)Nc2ccccc2)nc2nc3c(cc2c1=O)CCCC3 +550897,Cc1ccccc1-n1c(SCC(=O)Nc2ccccc2)nc2c(cc3CCCCc3n2)c1=O,457.16927,[M+H]+,20.0,test,Cc1ccccc1-n1c(SCC(=O)Nc2ccccc2)nc2nc3c(cc2c1=O)CCCC3 +550898,Cc1ccccc1-n1c(SCC(=O)Nc2ccccc2)nc2c(cc3CCCCc3n2)c1=O,457.16927,[M+H]+,60.0,test,Cc1ccccc1-n1c(SCC(=O)Nc2ccccc2)nc2nc3c(cc2c1=O)CCCC3 +550899,Cc1ccccc1-n1c(SCC(=O)Nc2ccccc2)nc2c(cc3CCCCc3n2)c1=O,457.16927,[M+H]+,15.0,test,Cc1ccccc1-n1c(SCC(=O)Nc2ccccc2)nc2nc3c(cc2c1=O)CCCC3 +550900,Cc1ccccc1-n1c(SCC(=O)Nc2ccccc2)nc2c(cc3CCCCc3n2)c1=O,457.16927,[M+H]+,20.0,test,Cc1ccccc1-n1c(SCC(=O)Nc2ccccc2)nc2nc3c(cc2c1=O)CCCC3 +550901,Cc1ccccc1-n1c(SCC(=O)Nc2ccccc2)nc2c(cc3CCCCc3n2)c1=O,457.16927,[M+H]+,60.0,test,Cc1ccccc1-n1c(SCC(=O)Nc2ccccc2)nc2nc3c(cc2c1=O)CCCC3 +550902,Cc1ccccc1-n1c(SCC(=O)Nc2ccccc2)nc2c(cc3CCCCc3n2)c1=O,457.16927,[M+H]+,15.0,test,Cc1ccccc1-n1c(SCC(=O)Nc2ccccc2)nc2nc3c(cc2c1=O)CCCC3 +550903,Cc1ccccc1-n1c(SCC(=O)Nc2ccccc2)nc2c(cc3CCCCc3n2)c1=O,457.16927,[M+H]+,20.0,test,Cc1ccccc1-n1c(SCC(=O)Nc2ccccc2)nc2nc3c(cc2c1=O)CCCC3 +550904,Cc1cc(C)c(CSC2=Nc3ccccc3C3=NC(CC(=O)NCc4cccs4)C(=O)N23)cc1,487.12679,[M-H]-,20.0,test,Cc1ccc(CSC2=Nc3ccccc3C3=NC(CC(=O)NCc4cccs4)C(=O)N23)c(C)c1 +550905,Cc1cc(C)c(CSC2=Nc3ccccc3C3=NC(CC(=O)NCc4cccs4)C(=O)N23)cc1,487.12679,[M-H]-,20.0,test,Cc1ccc(CSC2=Nc3ccccc3C3=NC(CC(=O)NCc4cccs4)C(=O)N23)c(C)c1 +550906,Cc1cc(C)c(CSC2=Nc3ccccc3C3=NC(CC(=O)NCc4cccs4)C(=O)N23)cc1,487.12679,[M-H]-,60.0,test,Cc1ccc(CSC2=Nc3ccccc3C3=NC(CC(=O)NCc4cccs4)C(=O)N23)c(C)c1 +550907,Cc1cc(C)c(CSC2=Nc3ccccc3C3=NC(CC(=O)NCc4cccs4)C(=O)N23)cc1,487.12679,[M-H]-,30.0,test,Cc1ccc(CSC2=Nc3ccccc3C3=NC(CC(=O)NCc4cccs4)C(=O)N23)c(C)c1 +550908,Cc1cc(C)c(CSC2=Nc3ccccc3C3=NC(CC(=O)NCc4cccs4)C(=O)N23)cc1,487.12679,[M-H]-,20.0,test,Cc1ccc(CSC2=Nc3ccccc3C3=NC(CC(=O)NCc4cccs4)C(=O)N23)c(C)c1 +550909,Cc1cc(C)c(CSC2=Nc3ccccc3C3=NC(CC(=O)NCc4cccs4)C(=O)N23)cc1,489.14134,[M+H]+,20.0,test,Cc1ccc(CSC2=Nc3ccccc3C3=NC(CC(=O)NCc4cccs4)C(=O)N23)c(C)c1 +550910,Cc1cc(C)c(CSC2=Nc3ccccc3C3=NC(CC(=O)NCc4cccs4)C(=O)N23)cc1,489.14134,[M+H]+,20.0,test,Cc1ccc(CSC2=Nc3ccccc3C3=NC(CC(=O)NCc4cccs4)C(=O)N23)c(C)c1 +550911,Cc1cc(C)c(CSC2=Nc3ccccc3C3=NC(CC(=O)NCc4cccs4)C(=O)N23)cc1,489.14134,[M+H]+,30.0,test,Cc1ccc(CSC2=Nc3ccccc3C3=NC(CC(=O)NCc4cccs4)C(=O)N23)c(C)c1 +550912,Cc1cc(C)c(CSC2=Nc3ccccc3C3=NC(CC(=O)NCc4cccs4)C(=O)N23)cc1,489.14134,[M+H]+,60.0,test,Cc1ccc(CSC2=Nc3ccccc3C3=NC(CC(=O)NCc4cccs4)C(=O)N23)c(C)c1 +550913,Cc1cc(C)c(CSC2=Nc3ccccc3C3=NC(CC(=O)NCc4cccs4)C(=O)N23)cc1,489.14134,[M+H]+,15.0,test,Cc1ccc(CSC2=Nc3ccccc3C3=NC(CC(=O)NCc4cccs4)C(=O)N23)c(C)c1 +550914,Cc1cc(C)c(CSC2=Nc3ccccc3C3=NC(CC(=O)NCc4cccs4)C(=O)N23)cc1,489.14134,[M+H]+,20.0,test,Cc1ccc(CSC2=Nc3ccccc3C3=NC(CC(=O)NCc4cccs4)C(=O)N23)c(C)c1 +550915,Cc1cc(C)c(CSC2=Nc3ccccc3C3=NC(CC(=O)NCc4cccs4)C(=O)N23)cc1,489.14134,[M+H]+,60.0,test,Cc1ccc(CSC2=Nc3ccccc3C3=NC(CC(=O)NCc4cccs4)C(=O)N23)c(C)c1 +550916,Cc1cc(C)c(CSC2=Nc3ccccc3C3=NC(CC(=O)NCc4cccs4)C(=O)N23)cc1,489.14134,[M+H]+,20.0,test,Cc1ccc(CSC2=Nc3ccccc3C3=NC(CC(=O)NCc4cccs4)C(=O)N23)c(C)c1 +550917,Cc1c(CCOC(=O)C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)scn1,446.13381,[M]+,20.0,test,Cc1ncsc1CCOC(=O)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1 +550918,Cc1c(CCOC(=O)C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)scn1,446.13381,[M]+,20.0,test,Cc1ncsc1CCOC(=O)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1 +550919,Cc1c(CCOC(=O)C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)scn1,446.13381,[M]+,60.0,test,Cc1ncsc1CCOC(=O)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1 +550920,Cc1c(CCOC(=O)C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)scn1,446.13381,[M]+,20.0,test,Cc1ncsc1CCOC(=O)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1 +550921,Cc1c(CCOC(=O)C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)scn1,446.13381,[M]+,45.0,test,Cc1ncsc1CCOC(=O)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1 +550922,Cc1c(CCOC(=O)C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)scn1,446.13381,[M]+,60.0,test,Cc1ncsc1CCOC(=O)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1 +550923,Cc1c(CCOC(=O)C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)scn1,446.13381,[M]+,20.0,test,Cc1ncsc1CCOC(=O)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1 +550924,Cc1c(CCOC(=O)C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)scn1,446.13381,[M]+,45.0,test,Cc1ncsc1CCOC(=O)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1 +550925,Cc1cc(O)cc(C)c1C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O,430.166,[M-H]-,20.0,test,Cc1cc(O)cc(C)c1C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O +550926,Cc1cc(O)cc(C)c1C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O,430.166,[M-H]-,20.0,test,Cc1cc(O)cc(C)c1C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O +550927,Cc1cc(O)cc(C)c1C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O,430.166,[M-H]-,60.0,test,Cc1cc(O)cc(C)c1C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O +550928,Cc1cc(O)cc(C)c1C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O,430.166,[M-H]-,15.0,test,Cc1cc(O)cc(C)c1C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O +550929,Cc1cc(O)cc(C)c1C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O,430.166,[M-H]-,20.0,test,Cc1cc(O)cc(C)c1C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O +550930,Cc1cc(O)cc(C)c1C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O,432.18055,[M+H]+,20.0,test,Cc1cc(O)cc(C)c1C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O +550931,Cc1cc(O)cc(C)c1C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O,432.18055,[M+H]+,20.0,test,Cc1cc(O)cc(C)c1C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O +550932,Cc1cc(O)cc(C)c1C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O,432.18055,[M+H]+,60.0,test,Cc1cc(O)cc(C)c1C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O +550933,Cc1cc(O)cc(C)c1C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O,432.18055,[M+H]+,15.0,test,Cc1cc(O)cc(C)c1C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O +550934,Cc1cc(O)cc(C)c1C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O,432.18055,[M+H]+,20.0,test,Cc1cc(O)cc(C)c1C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O +550935,Cc1cc(O)cc(C)c1C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O,432.18055,[M+H]+,45.0,test,Cc1cc(O)cc(C)c1C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O +550936,Cc1cc(O)cc(C)c1C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O,432.18055,[M+H]+,20.0,test,Cc1cc(O)cc(C)c1C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O +550937,Cc1cc(O)cc(C)c1C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O,432.18055,[M+H]+,60.0,test,Cc1cc(O)cc(C)c1C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O +550938,Cc1cc(CN2CCC(=C3c4c(cc(Cl)cc4)CCc4c3nccc4)CC2)cnc1,416.1888,[M+H]+,20.0,test,Cc1cncc(CN2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)c1 +550939,Cc1cc(CN2CCC(=C3c4c(cc(Cl)cc4)CCc4c3nccc4)CC2)cnc1,416.1888,[M+H]+,20.0,test,Cc1cncc(CN2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)c1 +550940,Cc1cc(CN2CCC(=C3c4c(cc(Cl)cc4)CCc4c3nccc4)CC2)cnc1,416.1888,[M+H]+,60.0,test,Cc1cncc(CN2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)c1 +550941,Cc1cc(CN2CCC(=C3c4c(cc(Cl)cc4)CCc4c3nccc4)CC2)cnc1,416.1888,[M+H]+,30.0,test,Cc1cncc(CN2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)c1 +550942,Cc1cc(CN2CCC(=C3c4c(cc(Cl)cc4)CCc4c3nccc4)CC2)cnc1,416.1888,[M+H]+,20.0,test,Cc1cncc(CN2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)c1 +550943,Cc1cc(CN2CCC(=C3c4c(cc(Cl)cc4)CCc4c3nccc4)CC2)cnc1,416.1888,[M+H]+,60.0,test,Cc1cncc(CN2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)c1 +550944,Cc1cc(CN2CCC(=C3c4c(cc(Cl)cc4)CCc4c3nccc4)CC2)cnc1,416.1888,[M+H]+,30.0,test,Cc1cncc(CN2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)c1 +550945,Cc1cc(CN2CCC(=C3c4c(cc(Cl)cc4)CCc4c3nccc4)CC2)cnc1,416.1888,[M+H]+,20.0,test,Cc1cncc(CN2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)c1 +550946,O=C(O)C[C@H]1CCc2c1[nH]c1c2cc(OCc2cc(C(F)(F)F)c(C3CCCC3)cc2)cc1,458.19375,[M+H]+,20.0,test,O=C(O)C[C@H]1CCc2c1[nH]c1ccc(OCc3ccc(C4CCCC4)c(C(F)(F)F)c3)cc21 +550947,O=C(O)C[C@H]1CCc2c1[nH]c1c2cc(OCc2cc(C(F)(F)F)c(C3CCCC3)cc2)cc1,458.19375,[M+H]+,20.0,test,O=C(O)C[C@H]1CCc2c1[nH]c1ccc(OCc3ccc(C4CCCC4)c(C(F)(F)F)c3)cc21 +550948,O=C(O)C[C@H]1CCc2c1[nH]c1c2cc(OCc2cc(C(F)(F)F)c(C3CCCC3)cc2)cc1,458.19375,[M+H]+,60.0,test,O=C(O)C[C@H]1CCc2c1[nH]c1ccc(OCc3ccc(C4CCCC4)c(C(F)(F)F)c3)cc21 +550949,O=C(O)C[C@H]1CCc2c1[nH]c1c2cc(OCc2cc(C(F)(F)F)c(C3CCCC3)cc2)cc1,458.19375,[M+H]+,30.0,test,O=C(O)C[C@H]1CCc2c1[nH]c1ccc(OCc3ccc(C4CCCC4)c(C(F)(F)F)c3)cc21 +550950,O=C(O)C[C@H]1CCc2c1[nH]c1c2cc(OCc2cc(C(F)(F)F)c(C3CCCC3)cc2)cc1,458.19375,[M+H]+,20.0,test,O=C(O)C[C@H]1CCc2c1[nH]c1ccc(OCc3ccc(C4CCCC4)c(C(F)(F)F)c3)cc21 +550951,CC(NC(=O)C(Cc1ccccc1)Cc1ccccc1)c1cc2c(cc1)NC(=O)C2,397.19215,[M-H]-,20.0,test,CC(NC(=O)C(Cc1ccccc1)Cc1ccccc1)c1ccc2c(c1)CC(=O)N2 +550952,CC(NC(=O)C(Cc1ccccc1)Cc1ccccc1)c1cc2c(cc1)NC(=O)C2,397.19215,[M-H]-,20.0,test,CC(NC(=O)C(Cc1ccccc1)Cc1ccccc1)c1ccc2c(c1)CC(=O)N2 +550953,CC(NC(=O)C(Cc1ccccc1)Cc1ccccc1)c1cc2c(cc1)NC(=O)C2,397.19215,[M-H]-,60.0,test,CC(NC(=O)C(Cc1ccccc1)Cc1ccccc1)c1ccc2c(c1)CC(=O)N2 +550954,CC(NC(=O)C(Cc1ccccc1)Cc1ccccc1)c1cc2c(cc1)NC(=O)C2,397.19215,[M-H]-,30.0,test,CC(NC(=O)C(Cc1ccccc1)Cc1ccccc1)c1ccc2c(c1)CC(=O)N2 +550955,CC(NC(=O)C(Cc1ccccc1)Cc1ccccc1)c1cc2c(cc1)NC(=O)C2,397.19215,[M-H]-,20.0,test,CC(NC(=O)C(Cc1ccccc1)Cc1ccccc1)c1ccc2c(c1)CC(=O)N2 +550956,CC(NC(=O)C(Cc1ccccc1)Cc1ccccc1)c1cc2c(cc1)NC(=O)C2,443.19763,[M+FA]-,20.0,test,CC(NC(=O)C(Cc1ccccc1)Cc1ccccc1)c1ccc2c(c1)CC(=O)N2 +550957,CC(NC(=O)C(Cc1ccccc1)Cc1ccccc1)c1cc2c(cc1)NC(=O)C2,443.19763,[M+FA]-,20.0,test,CC(NC(=O)C(Cc1ccccc1)Cc1ccccc1)c1ccc2c(c1)CC(=O)N2 +550958,CC(NC(=O)C(Cc1ccccc1)Cc1ccccc1)c1cc2c(cc1)NC(=O)C2,443.19763,[M+FA]-,60.0,test,CC(NC(=O)C(Cc1ccccc1)Cc1ccccc1)c1ccc2c(c1)CC(=O)N2 +550959,CC(NC(=O)C(Cc1ccccc1)Cc1ccccc1)c1cc2c(cc1)NC(=O)C2,443.19763,[M+FA]-,15.0,test,CC(NC(=O)C(Cc1ccccc1)Cc1ccccc1)c1ccc2c(c1)CC(=O)N2 +550960,CC(NC(=O)C(Cc1ccccc1)Cc1ccccc1)c1cc2c(cc1)NC(=O)C2,443.19763,[M+FA]-,20.0,test,CC(NC(=O)C(Cc1ccccc1)Cc1ccccc1)c1ccc2c(c1)CC(=O)N2 +550961,CC(NC(=O)C(Cc1ccccc1)Cc1ccccc1)c1cc2c(cc1)NC(=O)C2,399.2067,[M+H]+,20.0,test,CC(NC(=O)C(Cc1ccccc1)Cc1ccccc1)c1ccc2c(c1)CC(=O)N2 +550962,CC(NC(=O)C(Cc1ccccc1)Cc1ccccc1)c1cc2c(cc1)NC(=O)C2,399.2067,[M+H]+,20.0,test,CC(NC(=O)C(Cc1ccccc1)Cc1ccccc1)c1ccc2c(c1)CC(=O)N2 +550963,CC(NC(=O)C(Cc1ccccc1)Cc1ccccc1)c1cc2c(cc1)NC(=O)C2,399.2067,[M+H]+,60.0,test,CC(NC(=O)C(Cc1ccccc1)Cc1ccccc1)c1ccc2c(c1)CC(=O)N2 +550964,CC(NC(=O)C(Cc1ccccc1)Cc1ccccc1)c1cc2c(cc1)NC(=O)C2,399.2067,[M+H]+,15.0,test,CC(NC(=O)C(Cc1ccccc1)Cc1ccccc1)c1ccc2c(c1)CC(=O)N2 +550965,CC(NC(=O)C(Cc1ccccc1)Cc1ccccc1)c1cc2c(cc1)NC(=O)C2,399.2067,[M+H]+,20.0,test,CC(NC(=O)C(Cc1ccccc1)Cc1ccccc1)c1ccc2c(c1)CC(=O)N2 +550966,COC(=O)[C@H](Cc1c[nH]c2ccccc12)N(Cc1ccccc1)Cc1ccccc1,399.2067,[M+H]+,20.0,test,COC(=O)[C@H](Cc1c[nH]c2ccccc12)N(Cc1ccccc1)Cc1ccccc1 +550967,COC(=O)[C@H](Cc1c[nH]c2ccccc12)N(Cc1ccccc1)Cc1ccccc1,399.2067,[M+H]+,20.0,test,COC(=O)[C@H](Cc1c[nH]c2ccccc12)N(Cc1ccccc1)Cc1ccccc1 +550968,COC(=O)[C@H](Cc1c[nH]c2ccccc12)N(Cc1ccccc1)Cc1ccccc1,399.2067,[M+H]+,60.0,test,COC(=O)[C@H](Cc1c[nH]c2ccccc12)N(Cc1ccccc1)Cc1ccccc1 +550969,COC(=O)[C@H](Cc1c[nH]c2ccccc12)N(Cc1ccccc1)Cc1ccccc1,399.2067,[M+H]+,30.0,test,COC(=O)[C@H](Cc1c[nH]c2ccccc12)N(Cc1ccccc1)Cc1ccccc1 +550970,COC(=O)[C@H](Cc1c[nH]c2ccccc12)N(Cc1ccccc1)Cc1ccccc1,399.2067,[M+H]+,20.0,test,COC(=O)[C@H](Cc1c[nH]c2ccccc12)N(Cc1ccccc1)Cc1ccccc1 +550971,COC(=O)[C@H](Cc1c[nH]c2ccccc12)N(Cc1ccccc1)Cc1ccccc1,399.2067,[M+H]+,60.0,test,COC(=O)[C@H](Cc1c[nH]c2ccccc12)N(Cc1ccccc1)Cc1ccccc1 +550972,COC(=O)[C@H](Cc1c[nH]c2ccccc12)N(Cc1ccccc1)Cc1ccccc1,399.2067,[M+H]+,30.0,test,COC(=O)[C@H](Cc1c[nH]c2ccccc12)N(Cc1ccccc1)Cc1ccccc1 +550973,COC(=O)[C@H](Cc1c[nH]c2ccccc12)N(Cc1ccccc1)Cc1ccccc1,399.2067,[M+H]+,20.0,test,COC(=O)[C@H](Cc1c[nH]c2ccccc12)N(Cc1ccccc1)Cc1ccccc1 +550974,CCCn1c(=O)c2c(nc(-c3ccc(OCC(=O)Nc4ccc(C#N)cc4)cc3)[nH]2)n(CCC)c1=O,485.19428,[M-H]-,20.0,test,CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(C#N)cc4)cc3)nc2n(CCC)c1=O +550975,CCCn1c(=O)c2c(nc(-c3ccc(OCC(=O)Nc4ccc(C#N)cc4)cc3)[nH]2)n(CCC)c1=O,485.19428,[M-H]-,20.0,test,CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(C#N)cc4)cc3)nc2n(CCC)c1=O +550976,CCCn1c(=O)c2c(nc(-c3ccc(OCC(=O)Nc4ccc(C#N)cc4)cc3)[nH]2)n(CCC)c1=O,485.19428,[M-H]-,60.0,test,CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(C#N)cc4)cc3)nc2n(CCC)c1=O +550977,CCCn1c(=O)c2c(nc(-c3ccc(OCC(=O)Nc4ccc(C#N)cc4)cc3)[nH]2)n(CCC)c1=O,485.19428,[M-H]-,30.0,test,CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(C#N)cc4)cc3)nc2n(CCC)c1=O +550978,CCCn1c(=O)c2c(nc(-c3ccc(OCC(=O)Nc4ccc(C#N)cc4)cc3)[nH]2)n(CCC)c1=O,485.19428,[M-H]-,20.0,test,CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(C#N)cc4)cc3)nc2n(CCC)c1=O +550979,COc1c(O)cc(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O)(C(=O)O)C[C@H]2OC(=O)/C=C/c2cc(O)c(O)cc2)cc1,529.13515,[M-H]-,20.0,test,COc1ccc(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O)(C(=O)O)C[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)cc1O +550980,COc1c(O)cc(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O)(C(=O)O)C[C@H]2OC(=O)/C=C/c2cc(O)c(O)cc2)cc1,529.13515,[M-H]-,20.0,test,COc1ccc(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O)(C(=O)O)C[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)cc1O +550981,COc1c(O)cc(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O)(C(=O)O)C[C@H]2OC(=O)/C=C/c2cc(O)c(O)cc2)cc1,529.13515,[M-H]-,60.0,test,COc1ccc(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O)(C(=O)O)C[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)cc1O +550982,COc1c(O)cc(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O)(C(=O)O)C[C@H]2OC(=O)/C=C/c2cc(O)c(O)cc2)cc1,529.13515,[M-H]-,30.0,test,COc1ccc(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O)(C(=O)O)C[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)cc1O +550983,COc1c(O)cc(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O)(C(=O)O)C[C@H]2OC(=O)/C=C/c2cc(O)c(O)cc2)cc1,529.13515,[M-H]-,20.0,test,COc1ccc(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O)(C(=O)O)C[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)cc1O +550984,COc1c(O)cc(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O)(C(=O)O)C[C@H]2OC(=O)/C=C/c2cc(O)c(O)cc2)cc1,529.13515,[M-H]-,60.0,test,COc1ccc(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O)(C(=O)O)C[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)cc1O +550985,COc1c(O)cc(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O)(C(=O)O)C[C@H]2OC(=O)/C=C/c2cc(O)c(O)cc2)cc1,529.13515,[M-H]-,30.0,test,COc1ccc(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O)(C(=O)O)C[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)cc1O +550986,COc1c(O)cc(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O)(C(=O)O)C[C@H]2OC(=O)/C=C/c2cc(O)c(O)cc2)cc1,529.13515,[M-H]-,20.0,test,COc1ccc(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O)(C(=O)O)C[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)cc1O +550987,COc1c(O)cc(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O)(C(=O)O)C[C@H]2OC(=O)/C=C/c2cc(O)c(O)cc2)cc1,531.1497,[M+H]+,20.0,test,COc1ccc(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O)(C(=O)O)C[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)cc1O +550988,COc1c(O)cc(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O)(C(=O)O)C[C@H]2OC(=O)/C=C/c2cc(O)c(O)cc2)cc1,531.1497,[M+H]+,20.0,test,COc1ccc(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O)(C(=O)O)C[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)cc1O +550989,COc1c(O)cc(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O)(C(=O)O)C[C@H]2OC(=O)/C=C/c2cc(O)c(O)cc2)cc1,531.1497,[M+H]+,60.0,test,COc1ccc(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O)(C(=O)O)C[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)cc1O +550990,COc1c(O)cc(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O)(C(=O)O)C[C@H]2OC(=O)/C=C/c2cc(O)c(O)cc2)cc1,531.1497,[M+H]+,15.0,test,COc1ccc(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O)(C(=O)O)C[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)cc1O +550991,COc1c(O)cc(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O)(C(=O)O)C[C@H]2OC(=O)/C=C/c2cc(O)c(O)cc2)cc1,531.1497,[M+H]+,20.0,test,COc1ccc(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O)(C(=O)O)C[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)cc1O +550992,COc1c(O)cc(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O)(C(=O)O)C[C@H]2OC(=O)/C=C/c2cc(O)c(O)cc2)cc1,531.1497,[M+H]+,60.0,test,COc1ccc(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O)(C(=O)O)C[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)cc1O +550993,COc1c(O)cc(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O)(C(=O)O)C[C@H]2OC(=O)/C=C/c2cc(O)c(O)cc2)cc1,531.1497,[M+H]+,15.0,test,COc1ccc(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O)(C(=O)O)C[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)cc1O +550994,COc1c(O)cc(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O)(C(=O)O)C[C@H]2OC(=O)/C=C/c2cc(O)c(O)cc2)cc1,531.1497,[M+H]+,20.0,test,COc1ccc(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O)(C(=O)O)C[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)cc1O +550995,COc1cc(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)ccc1O,529.13515,[M-H]-,20.0,test,COc1cc(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)ccc1O +550996,COc1cc(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)ccc1O,529.13515,[M-H]-,20.0,test,COc1cc(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)ccc1O +550997,COc1cc(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)ccc1O,529.13515,[M-H]-,60.0,test,COc1cc(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)ccc1O +550998,COc1cc(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)ccc1O,529.13515,[M-H]-,30.0,test,COc1cc(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)ccc1O +550999,COc1cc(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)ccc1O,529.13515,[M-H]-,20.0,test,COc1cc(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)ccc1O +551000,COc1cc(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)ccc1O,529.13515,[M-H]-,60.0,test,COc1cc(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)ccc1O +551001,COc1cc(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)ccc1O,529.13515,[M-H]-,30.0,test,COc1cc(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)ccc1O +551002,COc1cc(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)ccc1O,529.13515,[M-H]-,20.0,test,COc1cc(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)ccc1O +551003,COc1cc(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)ccc1O,513.13914,[M+H-H2O]+,20.0,test,COc1cc(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)ccc1O +551004,COc1cc(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)ccc1O,513.13914,[M+H-H2O]+,20.0,test,COc1cc(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)ccc1O +551005,COc1cc(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)ccc1O,513.13914,[M+H-H2O]+,60.0,test,COc1cc(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)ccc1O +551006,COc1cc(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)ccc1O,513.13914,[M+H-H2O]+,30.0,test,COc1cc(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)ccc1O +551007,COc1cc(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)ccc1O,513.13914,[M+H-H2O]+,20.0,test,COc1cc(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)ccc1O +551008,COc1cc(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)ccc1O,513.13914,[M+H-H2O]+,30.0,test,COc1cc(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)ccc1O +551009,COc1cc(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)ccc1O,513.13914,[M+H-H2O]+,60.0,test,COc1cc(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)ccc1O +551010,COc1cc(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)ccc1O,513.13914,[M+H-H2O]+,20.0,test,COc1cc(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)ccc1O +551011,COc1cc(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)ccc1O,531.1497,[M+H]+,20.0,test,COc1cc(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)ccc1O +551012,COc1cc(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)ccc1O,531.1497,[M+H]+,20.0,test,COc1cc(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)ccc1O +551013,COc1cc(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)ccc1O,531.1497,[M+H]+,60.0,test,COc1cc(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)ccc1O +551014,COc1cc(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)ccc1O,531.1497,[M+H]+,15.0,test,COc1cc(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)ccc1O +551015,COc1cc(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)ccc1O,531.1497,[M+H]+,20.0,test,COc1cc(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)ccc1O +551016,COc1cc(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)ccc1O,531.1497,[M+H]+,60.0,test,COc1cc(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)ccc1O +551017,COc1cc(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)ccc1O,531.1497,[M+H]+,20.0,test,COc1cc(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)ccc1O +551018,COc1cc(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)ccc1O,531.1497,[M+H]+,15.0,test,COc1cc(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)ccc1O +551019,Cc1ccc(C(=O)c2cn(CC3CCCCC3)c3cc4c(cc3c2=O)OCCO4)cc1,418.20128,[M+H]+,20.0,test,Cc1ccc(C(=O)c2cn(CC3CCCCC3)c3cc4c(cc3c2=O)OCCO4)cc1 +551020,Cc1ccc(C(=O)c2cn(CC3CCCCC3)c3cc4c(cc3c2=O)OCCO4)cc1,418.20128,[M+H]+,20.0,test,Cc1ccc(C(=O)c2cn(CC3CCCCC3)c3cc4c(cc3c2=O)OCCO4)cc1 +551021,Cc1ccc(C(=O)c2cn(CC3CCCCC3)c3cc4c(cc3c2=O)OCCO4)cc1,418.20128,[M+H]+,60.0,test,Cc1ccc(C(=O)c2cn(CC3CCCCC3)c3cc4c(cc3c2=O)OCCO4)cc1 +551022,Cc1ccc(C(=O)c2cn(CC3CCCCC3)c3cc4c(cc3c2=O)OCCO4)cc1,418.20128,[M+H]+,20.0,test,Cc1ccc(C(=O)c2cn(CC3CCCCC3)c3cc4c(cc3c2=O)OCCO4)cc1 +551023,Cc1ccc(C(=O)c2cn(CC3CCCCC3)c3cc4c(cc3c2=O)OCCO4)cc1,418.20128,[M+H]+,60.0,test,Cc1ccc(C(=O)c2cn(CC3CCCCC3)c3cc4c(cc3c2=O)OCCO4)cc1 +551024,CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1cc2ccccc2[nH]c1=O,418.20128,[M+H]+,30.0,test,CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1cc2ccccc2[nH]c1=O +551025,CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1cc2ccccc2[nH]c1=O,418.20128,[M+H]+,30.0,test,CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1cc2ccccc2[nH]c1=O +551026,CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1cc2ccccc2[nH]c1=O,418.20128,[M+H]+,20.0,test,CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1cc2ccccc2[nH]c1=O +551027,CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1cc2ccccc2[nH]c1=O,418.20128,[M+H]+,60.0,test,CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1cc2ccccc2[nH]c1=O +551028,CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1cc2ccccc2[nH]c1=O,418.20128,[M+H]+,30.0,test,CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1cc2ccccc2[nH]c1=O +551029,CC(=O)N1CCN(c2ccc(OC[C@@H]3CO[C@@](Cn4ccnc4)(c4c(Cl)cc(Cl)cc4)O3)cc2)CC1,531.15604,[M+H]+,20.0,test,CC(=O)N1CCN(c2ccc(OC[C@@H]3CO[C@@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1 +551030,CC(=O)N1CCN(c2ccc(OC[C@@H]3CO[C@@](Cn4ccnc4)(c4c(Cl)cc(Cl)cc4)O3)cc2)CC1,531.15604,[M+H]+,20.0,test,CC(=O)N1CCN(c2ccc(OC[C@@H]3CO[C@@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1 +551031,CC(=O)N1CCN(c2ccc(OC[C@@H]3CO[C@@](Cn4ccnc4)(c4c(Cl)cc(Cl)cc4)O3)cc2)CC1,531.15604,[M+H]+,60.0,test,CC(=O)N1CCN(c2ccc(OC[C@@H]3CO[C@@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1 +551032,CC(=O)N1CCN(c2ccc(OC[C@@H]3CO[C@@](Cn4ccnc4)(c4c(Cl)cc(Cl)cc4)O3)cc2)CC1,531.15604,[M+H]+,20.0,test,CC(=O)N1CCN(c2ccc(OC[C@@H]3CO[C@@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1 +551033,CC(=O)N1CCN(c2ccc(OC[C@@H]3CO[C@@](Cn4ccnc4)(c4c(Cl)cc(Cl)cc4)O3)cc2)CC1,531.15604,[M+H]+,45.0,test,CC(=O)N1CCN(c2ccc(OC[C@@H]3CO[C@@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1 +551034,CC(=O)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4ccnc4)(c4c(Cl)cc(Cl)cc4)O3)cc2)CC1,531.15604,[M+H]+,20.0,test,CC(=O)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1 +551035,CC(=O)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4ccnc4)(c4c(Cl)cc(Cl)cc4)O3)cc2)CC1,531.15604,[M+H]+,20.0,test,CC(=O)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1 +551036,CC(=O)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4ccnc4)(c4c(Cl)cc(Cl)cc4)O3)cc2)CC1,531.15604,[M+H]+,60.0,test,CC(=O)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1 +551037,CC(=O)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4ccnc4)(c4c(Cl)cc(Cl)cc4)O3)cc2)CC1,531.15604,[M+H]+,20.0,test,CC(=O)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1 +551038,CC(=O)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4ccnc4)(c4c(Cl)cc(Cl)cc4)O3)cc2)CC1,531.15604,[M+H]+,45.0,test,CC(=O)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1 +551039,CC(=O)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4ccnc4)(c4c(Cl)cc(Cl)cc4)O3)cc2)CC1,531.15604,[M+H]+,20.0,test,CC(=O)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1 +551040,CC(=O)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4ccnc4)(c4c(Cl)cc(Cl)cc4)O3)cc2)CC1,531.15604,[M+H]+,20.0,test,CC(=O)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1 +551041,CC(=O)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4ccnc4)(c4c(Cl)cc(Cl)cc4)O3)cc2)CC1,531.15604,[M+H]+,60.0,test,CC(=O)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1 +551042,CC(=O)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4ccnc4)(c4c(Cl)cc(Cl)cc4)O3)cc2)CC1,531.15604,[M+H]+,45.0,test,CC(=O)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1 +551043,CC(=O)N1CCN(c2ccc(OC[C@@H]3CO[C@@](Cn4ccnc4)(c4c(Cl)cc(Cl)cc4)O3)cc2)CC1,531.15604,[M+H]+,20.0,test,CC(=O)N1CCN(c2ccc(OC[C@@H]3CO[C@@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1 +551044,CC(=O)N1CCN(c2ccc(OC[C@@H]3CO[C@@](Cn4ccnc4)(c4c(Cl)cc(Cl)cc4)O3)cc2)CC1,531.15604,[M+H]+,20.0,test,CC(=O)N1CCN(c2ccc(OC[C@@H]3CO[C@@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1 +551045,CC(=O)N1CCN(c2ccc(OC[C@@H]3CO[C@@](Cn4ccnc4)(c4c(Cl)cc(Cl)cc4)O3)cc2)CC1,531.15604,[M+H]+,60.0,test,CC(=O)N1CCN(c2ccc(OC[C@@H]3CO[C@@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1 +551046,CC(=O)N1CCN(c2ccc(OC[C@@H]3CO[C@@](Cn4ccnc4)(c4c(Cl)cc(Cl)cc4)O3)cc2)CC1,531.15604,[M+H]+,20.0,test,CC(=O)N1CCN(c2ccc(OC[C@@H]3CO[C@@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1 +551047,CC(=O)N1CCN(c2ccc(OC[C@@H]3CO[C@@](Cn4ccnc4)(c4c(Cl)cc(Cl)cc4)O3)cc2)CC1,531.15604,[M+H]+,45.0,test,CC(=O)N1CCN(c2ccc(OC[C@@H]3CO[C@@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1 +551048,CC(=O)N1CCN(c2ccc(OC[C@@H]3CO[C@@](Cn4ccnc4)(c4c(Cl)cc(Cl)cc4)O3)cc2)CC1,531.15604,[M+H]+,60.0,test,CC(=O)N1CCN(c2ccc(OC[C@@H]3CO[C@@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1 +551049,CC(=O)N1CCN(c2ccc(OC[C@@H]3CO[C@@](Cn4ccnc4)(c4c(Cl)cc(Cl)cc4)O3)cc2)CC1,531.15604,[M+H]+,20.0,test,CC(=O)N1CCN(c2ccc(OC[C@@H]3CO[C@@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1 +551050,CC(=O)N1CCN(c2ccc(OC[C@@H]3CO[C@@](Cn4ccnc4)(c4c(Cl)cc(Cl)cc4)O3)cc2)CC1,531.15604,[M+H]+,45.0,test,CC(=O)N1CCN(c2ccc(OC[C@@H]3CO[C@@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1 +551051,CC(=O)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4ccnc4)(c4c(Cl)cc(Cl)cc4)O3)cc2)CC1,531.15604,[M+H]+,20.0,test,CC(=O)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1 +551052,CC(=O)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4ccnc4)(c4c(Cl)cc(Cl)cc4)O3)cc2)CC1,531.15604,[M+H]+,20.0,test,CC(=O)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1 +551053,CC(=O)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4ccnc4)(c4c(Cl)cc(Cl)cc4)O3)cc2)CC1,531.15604,[M+H]+,60.0,test,CC(=O)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1 +551054,CC(=O)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4ccnc4)(c4c(Cl)cc(Cl)cc4)O3)cc2)CC1,531.15604,[M+H]+,20.0,test,CC(=O)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1 +551055,CC(=O)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4ccnc4)(c4c(Cl)cc(Cl)cc4)O3)cc2)CC1,531.15604,[M+H]+,45.0,test,CC(=O)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1 +551056,CC(=O)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4ccnc4)(c4c(Cl)cc(Cl)cc4)O3)cc2)CC1,531.15604,[M+H]+,60.0,test,CC(=O)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1 +551057,CC(=O)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4ccnc4)(c4c(Cl)cc(Cl)cc4)O3)cc2)CC1,531.15604,[M+H]+,20.0,test,CC(=O)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1 +551058,CC(=O)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4ccnc4)(c4c(Cl)cc(Cl)cc4)O3)cc2)CC1,531.15604,[M+H]+,45.0,test,CC(=O)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1 +551059,CC(=O)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4ccnc4)(c4c(Cl)cc(Cl)cc4)O3)cc2)CC1,531.15604,[M+H]+,20.0,test,CC(=O)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1 +551060,CC(=O)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4ccnc4)(c4c(Cl)cc(Cl)cc4)O3)cc2)CC1,531.15604,[M+H]+,20.0,test,CC(=O)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1 +551061,CC(=O)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4ccnc4)(c4c(Cl)cc(Cl)cc4)O3)cc2)CC1,531.15604,[M+H]+,60.0,test,CC(=O)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1 +551062,CC(=O)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4ccnc4)(c4c(Cl)cc(Cl)cc4)O3)cc2)CC1,531.15604,[M+H]+,20.0,test,CC(=O)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1 +551063,CC(=O)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4ccnc4)(c4c(Cl)cc(Cl)cc4)O3)cc2)CC1,531.15604,[M+H]+,45.0,test,CC(=O)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1 +551064,CC(=O)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4ccnc4)(c4c(Cl)cc(Cl)cc4)O3)cc2)CC1,531.15604,[M+H]+,60.0,test,CC(=O)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1 +551065,CC(=O)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4ccnc4)(c4c(Cl)cc(Cl)cc4)O3)cc2)CC1,531.15604,[M+H]+,20.0,test,CC(=O)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1 +551066,CC(=O)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4ccnc4)(c4c(Cl)cc(Cl)cc4)O3)cc2)CC1,531.15604,[M+H]+,45.0,test,CC(=O)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1 +551067,COc1c(Nc2ncc3c(n2)N(C)c2ccccc2C(=O)N3CC(F)(F)F)ccc(N2CCN(C)CC2)c1,528.23293,[M+H]+,20.0,test,COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2CC(F)(F)F +551068,COc1c(Nc2ncc3c(n2)N(C)c2ccccc2C(=O)N3CC(F)(F)F)ccc(N2CCN(C)CC2)c1,528.23293,[M+H]+,20.0,test,COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2CC(F)(F)F +551069,COc1c(Nc2ncc3c(n2)N(C)c2ccccc2C(=O)N3CC(F)(F)F)ccc(N2CCN(C)CC2)c1,528.23293,[M+H]+,60.0,test,COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2CC(F)(F)F +551070,COc1c(Nc2ncc3c(n2)N(C)c2ccccc2C(=O)N3CC(F)(F)F)ccc(N2CCN(C)CC2)c1,528.23293,[M+H]+,20.0,test,COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2CC(F)(F)F +551071,COc1c(Nc2ncc3c(n2)N(C)c2ccccc2C(=O)N3CC(F)(F)F)ccc(N2CCN(C)CC2)c1,528.23293,[M+H]+,45.0,test,COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2CC(F)(F)F +551072,O=C(OCc1ccccc1)[C@H]1CN(Cc2ccccc2)CCN1Cc1ccccc1,401.22235,[M+H]+,20.0,test,O=C(OCc1ccccc1)[C@H]1CN(Cc2ccccc2)CCN1Cc1ccccc1 +551073,O=C(OCc1ccccc1)[C@H]1CN(Cc2ccccc2)CCN1Cc1ccccc1,401.22235,[M+H]+,20.0,test,O=C(OCc1ccccc1)[C@H]1CN(Cc2ccccc2)CCN1Cc1ccccc1 +551074,O=C(OCc1ccccc1)[C@H]1CN(Cc2ccccc2)CCN1Cc1ccccc1,401.22235,[M+H]+,45.0,test,O=C(OCc1ccccc1)[C@H]1CN(Cc2ccccc2)CCN1Cc1ccccc1 +551075,O=C(OCc1ccccc1)[C@H]1CN(Cc2ccccc2)CCN1Cc1ccccc1,401.22235,[M+H]+,60.0,test,O=C(OCc1ccccc1)[C@H]1CN(Cc2ccccc2)CCN1Cc1ccccc1 +551076,O=C(OCc1ccccc1)[C@H]1CN(Cc2ccccc2)CCN1Cc1ccccc1,401.22235,[M+H]+,20.0,test,O=C(OCc1ccccc1)[C@H]1CN(Cc2ccccc2)CCN1Cc1ccccc1 +551077,O=C(OCc1ccccc1)[C@H]1CN(Cc2ccccc2)CCN1Cc1ccccc1,401.22235,[M+H]+,45.0,test,O=C(OCc1ccccc1)[C@H]1CN(Cc2ccccc2)CCN1Cc1ccccc1 +551078,O=C(OCc1ccccc1)[C@H]1CN(Cc2ccccc2)CCN1Cc1ccccc1,401.22235,[M+H]+,60.0,test,O=C(OCc1ccccc1)[C@H]1CN(Cc2ccccc2)CCN1Cc1ccccc1 +551079,O=C(OCc1ccccc1)[C@H]1CN(Cc2ccccc2)CCN1Cc1ccccc1,401.22235,[M+H]+,20.0,test,O=C(OCc1ccccc1)[C@H]1CN(Cc2ccccc2)CCN1Cc1ccccc1 +551080,COc1ccc(C(=O)CC(c2ccccc2)N2CCN(c3ccccc3)CC2)cc1,401.22235,[M+H]+,20.0,test,COc1ccc(C(=O)CC(c2ccccc2)N2CCN(c3ccccc3)CC2)cc1 +551081,COc1ccc(C(=O)CC(c2ccccc2)N2CCN(c3ccccc3)CC2)cc1,401.22235,[M+H]+,20.0,test,COc1ccc(C(=O)CC(c2ccccc2)N2CCN(c3ccccc3)CC2)cc1 +551082,COc1ccc(C(=O)CC(c2ccccc2)N2CCN(c3ccccc3)CC2)cc1,401.22235,[M+H]+,60.0,test,COc1ccc(C(=O)CC(c2ccccc2)N2CCN(c3ccccc3)CC2)cc1 +551083,COc1ccc(C(=O)CC(c2ccccc2)N2CCN(c3ccccc3)CC2)cc1,401.22235,[M+H]+,30.0,test,COc1ccc(C(=O)CC(c2ccccc2)N2CCN(c3ccccc3)CC2)cc1 +551084,COc1ccc(C(=O)CC(c2ccccc2)N2CCN(c3ccccc3)CC2)cc1,401.22235,[M+H]+,20.0,test,COc1ccc(C(=O)CC(c2ccccc2)N2CCN(c3ccccc3)CC2)cc1 +551085,COc1ccc(C(=O)CC(c2ccccc2)N2CCN(c3ccccc3)CC2)cc1,401.22235,[M+H]+,60.0,test,COc1ccc(C(=O)CC(c2ccccc2)N2CCN(c3ccccc3)CC2)cc1 +551086,COc1ccc(C(=O)CC(c2ccccc2)N2CCN(c3ccccc3)CC2)cc1,401.22235,[M+H]+,20.0,test,COc1ccc(C(=O)CC(c2ccccc2)N2CCN(c3ccccc3)CC2)cc1 +551087,COc1ccc(C(=O)CC(c2ccccc2)N2CCN(c3ccccc3)CC2)cc1,401.22235,[M+H]+,30.0,test,COc1ccc(C(=O)CC(c2ccccc2)N2CCN(c3ccccc3)CC2)cc1 +551088,O=C(CC(c1ccccc1)c1ccccc1)NCCS(=O)(=O)N1CCc2ccccc2C1,447.17479,[M-H]-,20.0,test,O=C(CC(c1ccccc1)c1ccccc1)NCCS(=O)(=O)N1CCc2ccccc2C1 +551089,O=C(CC(c1ccccc1)c1ccccc1)NCCS(=O)(=O)N1CCc2ccccc2C1,447.17479,[M-H]-,20.0,test,O=C(CC(c1ccccc1)c1ccccc1)NCCS(=O)(=O)N1CCc2ccccc2C1 +551090,O=C(CC(c1ccccc1)c1ccccc1)NCCS(=O)(=O)N1CCc2ccccc2C1,447.17479,[M-H]-,60.0,test,O=C(CC(c1ccccc1)c1ccccc1)NCCS(=O)(=O)N1CCc2ccccc2C1 +551091,O=C(CC(c1ccccc1)c1ccccc1)NCCS(=O)(=O)N1CCc2ccccc2C1,447.17479,[M-H]-,30.0,test,O=C(CC(c1ccccc1)c1ccccc1)NCCS(=O)(=O)N1CCc2ccccc2C1 +551092,O=C(CC(c1ccccc1)c1ccccc1)NCCS(=O)(=O)N1CCc2ccccc2C1,447.17479,[M-H]-,20.0,test,O=C(CC(c1ccccc1)c1ccccc1)NCCS(=O)(=O)N1CCc2ccccc2C1 +551093,O=C(CC(c1ccccc1)c1ccccc1)NCCS(=O)(=O)N1CCc2ccccc2C1,493.18027,[M+FA]-,20.0,test,O=C(CC(c1ccccc1)c1ccccc1)NCCS(=O)(=O)N1CCc2ccccc2C1 +551094,O=C(CC(c1ccccc1)c1ccccc1)NCCS(=O)(=O)N1CCc2ccccc2C1,493.18027,[M+FA]-,20.0,test,O=C(CC(c1ccccc1)c1ccccc1)NCCS(=O)(=O)N1CCc2ccccc2C1 +551095,O=C(CC(c1ccccc1)c1ccccc1)NCCS(=O)(=O)N1CCc2ccccc2C1,493.18027,[M+FA]-,60.0,test,O=C(CC(c1ccccc1)c1ccccc1)NCCS(=O)(=O)N1CCc2ccccc2C1 +551096,O=C(CC(c1ccccc1)c1ccccc1)NCCS(=O)(=O)N1CCc2ccccc2C1,493.18027,[M+FA]-,15.0,test,O=C(CC(c1ccccc1)c1ccccc1)NCCS(=O)(=O)N1CCc2ccccc2C1 +551097,O=C(CC(c1ccccc1)c1ccccc1)NCCS(=O)(=O)N1CCc2ccccc2C1,493.18027,[M+FA]-,20.0,test,O=C(CC(c1ccccc1)c1ccccc1)NCCS(=O)(=O)N1CCc2ccccc2C1 +551098,O=C(CC(c1ccccc1)c1ccccc1)NCCS(=O)(=O)N1CCc2ccccc2C1,493.18027,[M+FA]-,15.0,test,O=C(CC(c1ccccc1)c1ccccc1)NCCS(=O)(=O)N1CCc2ccccc2C1 +551099,O=C(CC(c1ccccc1)c1ccccc1)NCCS(=O)(=O)N1CCc2ccccc2C1,493.18027,[M+FA]-,20.0,test,O=C(CC(c1ccccc1)c1ccccc1)NCCS(=O)(=O)N1CCc2ccccc2C1 +551100,O=C(CC(c1ccccc1)c1ccccc1)NCCS(=O)(=O)N1CCc2ccccc2C1,493.18027,[M+FA]-,60.0,test,O=C(CC(c1ccccc1)c1ccccc1)NCCS(=O)(=O)N1CCc2ccccc2C1 +551101,O=C(CC(c1ccccc1)c1ccccc1)NCCS(=O)(=O)N1CCc2ccccc2C1,449.18934,[M+H]+,20.0,test,O=C(CC(c1ccccc1)c1ccccc1)NCCS(=O)(=O)N1CCc2ccccc2C1 +551102,O=C(CC(c1ccccc1)c1ccccc1)NCCS(=O)(=O)N1CCc2ccccc2C1,449.18934,[M+H]+,20.0,test,O=C(CC(c1ccccc1)c1ccccc1)NCCS(=O)(=O)N1CCc2ccccc2C1 +551103,O=C(CC(c1ccccc1)c1ccccc1)NCCS(=O)(=O)N1CCc2ccccc2C1,449.18934,[M+H]+,60.0,test,O=C(CC(c1ccccc1)c1ccccc1)NCCS(=O)(=O)N1CCc2ccccc2C1 +551104,O=C(CC(c1ccccc1)c1ccccc1)NCCS(=O)(=O)N1CCc2ccccc2C1,449.18934,[M+H]+,15.0,test,O=C(CC(c1ccccc1)c1ccccc1)NCCS(=O)(=O)N1CCc2ccccc2C1 +551105,O=C(CC(c1ccccc1)c1ccccc1)NCCS(=O)(=O)N1CCc2ccccc2C1,449.18934,[M+H]+,20.0,test,O=C(CC(c1ccccc1)c1ccccc1)NCCS(=O)(=O)N1CCc2ccccc2C1 +551106,O=C(CC(c1ccccc1)c1ccccc1)NCCS(=O)(=O)N1CCc2ccccc2C1,449.18934,[M+H]+,15.0,test,O=C(CC(c1ccccc1)c1ccccc1)NCCS(=O)(=O)N1CCc2ccccc2C1 +551107,O=C(CC(c1ccccc1)c1ccccc1)NCCS(=O)(=O)N1CCc2ccccc2C1,449.18934,[M+H]+,60.0,test,O=C(CC(c1ccccc1)c1ccccc1)NCCS(=O)(=O)N1CCc2ccccc2C1 +551108,O=C(CC(c1ccccc1)c1ccccc1)NCCS(=O)(=O)N1CCc2ccccc2C1,449.18934,[M+H]+,20.0,test,O=C(CC(c1ccccc1)c1ccccc1)NCCS(=O)(=O)N1CCc2ccccc2C1 +551109,CC(=O)N1CCC2(CC1)CC(=O)c1c(cc(OCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)cc1)O2,479.18238,[M-H]-,20.0,test,CC(=O)N1CCC2(CC1)CC(=O)c1ccc(OCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)cc1O2 +551110,CC(=O)N1CCC2(CC1)CC(=O)c1c(cc(OCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)cc1)O2,479.18238,[M-H]-,20.0,test,CC(=O)N1CCC2(CC1)CC(=O)c1ccc(OCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)cc1O2 +551111,CC(=O)N1CCC2(CC1)CC(=O)c1c(cc(OCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)cc1)O2,479.18238,[M-H]-,60.0,test,CC(=O)N1CCC2(CC1)CC(=O)c1ccc(OCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)cc1O2 +551112,CC(=O)N1CCC2(CC1)CC(=O)c1c(cc(OCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)cc1)O2,479.18238,[M-H]-,20.0,test,CC(=O)N1CCC2(CC1)CC(=O)c1ccc(OCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)cc1O2 +551113,CC(=O)N1CCC2(CC1)CC(=O)c1c(cc(OCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)cc1)O2,479.18238,[M-H]-,60.0,test,CC(=O)N1CCC2(CC1)CC(=O)c1ccc(OCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)cc1O2 +551114,CC(=O)N1CCC2(CC1)CC(=O)c1c(cc(OCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)cc1)O2,479.18238,[M-H]-,20.0,test,CC(=O)N1CCC2(CC1)CC(=O)c1ccc(OCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)cc1O2 +551115,CC(=O)N1CCC2(CC1)CC(=O)c1c(cc(OCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)cc1)O2,481.19693,[M+H]+,20.0,test,CC(=O)N1CCC2(CC1)CC(=O)c1ccc(OCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)cc1O2 +551116,CC(=O)N1CCC2(CC1)CC(=O)c1c(cc(OCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)cc1)O2,481.19693,[M+H]+,20.0,test,CC(=O)N1CCC2(CC1)CC(=O)c1ccc(OCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)cc1O2 +551117,CC(=O)N1CCC2(CC1)CC(=O)c1c(cc(OCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)cc1)O2,481.19693,[M+H]+,60.0,test,CC(=O)N1CCC2(CC1)CC(=O)c1ccc(OCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)cc1O2 +551118,CC(=O)N1CCC2(CC1)CC(=O)c1c(cc(OCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)cc1)O2,481.19693,[M+H]+,30.0,test,CC(=O)N1CCC2(CC1)CC(=O)c1ccc(OCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)cc1O2 +551119,CC(=O)N1CCC2(CC1)CC(=O)c1c(cc(OCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)cc1)O2,481.19693,[M+H]+,20.0,test,CC(=O)N1CCC2(CC1)CC(=O)c1ccc(OCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)cc1O2 +551120,CC(=O)N1CCC2(CC1)CC(=O)c1c(cc(OCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)cc1)O2,481.19693,[M+H]+,60.0,test,CC(=O)N1CCC2(CC1)CC(=O)c1ccc(OCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)cc1O2 +551121,CC(=O)N1CCC2(CC1)CC(=O)c1c(cc(OCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)cc1)O2,481.19693,[M+H]+,30.0,test,CC(=O)N1CCC2(CC1)CC(=O)c1ccc(OCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)cc1O2 +551122,CC(=O)N1CCC2(CC1)CC(=O)c1c(cc(OCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)cc1)O2,481.19693,[M+H]+,20.0,test,CC(=O)N1CCC2(CC1)CC(=O)c1ccc(OCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)cc1O2 +551123,CCOC(=O)Nc1cc(NCCN(C)C)c2nc(-c3ccccc3)c(-c3ccccc3)nc2n1,457.23465,[M+H]+,20.0,test,CCOC(=O)Nc1cc(NCCN(C)C)c2nc(-c3ccccc3)c(-c3ccccc3)nc2n1 +551124,CCOC(=O)Nc1cc(NCCN(C)C)c2nc(-c3ccccc3)c(-c3ccccc3)nc2n1,457.23465,[M+H]+,20.0,test,CCOC(=O)Nc1cc(NCCN(C)C)c2nc(-c3ccccc3)c(-c3ccccc3)nc2n1 +551125,CCOC(=O)Nc1cc(NCCN(C)C)c2nc(-c3ccccc3)c(-c3ccccc3)nc2n1,457.23465,[M+H]+,60.0,test,CCOC(=O)Nc1cc(NCCN(C)C)c2nc(-c3ccccc3)c(-c3ccccc3)nc2n1 +551126,CCOC(=O)Nc1cc(NCCN(C)C)c2nc(-c3ccccc3)c(-c3ccccc3)nc2n1,457.23465,[M+H]+,30.0,test,CCOC(=O)Nc1cc(NCCN(C)C)c2nc(-c3ccccc3)c(-c3ccccc3)nc2n1 +551127,CCOC(=O)Nc1cc(NCCN(C)C)c2nc(-c3ccccc3)c(-c3ccccc3)nc2n1,457.23465,[M+H]+,20.0,test,CCOC(=O)Nc1cc(NCCN(C)C)c2nc(-c3ccccc3)c(-c3ccccc3)nc2n1 +551128,O=C(CCCCCNC(=O)c1nccnc1)NC(Cc1ccccc1)c1nc2ccccc2[nH]1,455.2201,[M-H]-,20.0,test,O=C(CCCCCNC(=O)c1cnccn1)NC(Cc1ccccc1)c1nc2ccccc2[nH]1 +551129,O=C(CCCCCNC(=O)c1nccnc1)NC(Cc1ccccc1)c1nc2ccccc2[nH]1,455.2201,[M-H]-,20.0,test,O=C(CCCCCNC(=O)c1cnccn1)NC(Cc1ccccc1)c1nc2ccccc2[nH]1 +551130,O=C(CCCCCNC(=O)c1nccnc1)NC(Cc1ccccc1)c1nc2ccccc2[nH]1,455.2201,[M-H]-,60.0,test,O=C(CCCCCNC(=O)c1cnccn1)NC(Cc1ccccc1)c1nc2ccccc2[nH]1 +551131,O=C(CCCCCNC(=O)c1nccnc1)NC(Cc1ccccc1)c1nc2ccccc2[nH]1,455.2201,[M-H]-,20.0,test,O=C(CCCCCNC(=O)c1cnccn1)NC(Cc1ccccc1)c1nc2ccccc2[nH]1 +551132,O=C(CCCCCNC(=O)c1nccnc1)NC(Cc1ccccc1)c1nc2ccccc2[nH]1,455.2201,[M-H]-,45.0,test,O=C(CCCCCNC(=O)c1cnccn1)NC(Cc1ccccc1)c1nc2ccccc2[nH]1 +551133,O=C(CCCCCNC(=O)c1nccnc1)NC(Cc1ccccc1)c1nc2ccccc2[nH]1,457.23465,[M+H]+,20.0,test,O=C(CCCCCNC(=O)c1cnccn1)NC(Cc1ccccc1)c1nc2ccccc2[nH]1 +551134,O=C(CCCCCNC(=O)c1nccnc1)NC(Cc1ccccc1)c1nc2ccccc2[nH]1,457.23465,[M+H]+,20.0,test,O=C(CCCCCNC(=O)c1cnccn1)NC(Cc1ccccc1)c1nc2ccccc2[nH]1 +551135,O=C(CCCCCNC(=O)c1nccnc1)NC(Cc1ccccc1)c1nc2ccccc2[nH]1,457.23465,[M+H]+,30.0,test,O=C(CCCCCNC(=O)c1cnccn1)NC(Cc1ccccc1)c1nc2ccccc2[nH]1 +551136,O=C(CCCCCNC(=O)c1nccnc1)NC(Cc1ccccc1)c1nc2ccccc2[nH]1,457.23465,[M+H]+,60.0,test,O=C(CCCCCNC(=O)c1cnccn1)NC(Cc1ccccc1)c1nc2ccccc2[nH]1 +551137,O=C(CCCCCNC(=O)c1nccnc1)NC(Cc1ccccc1)c1nc2ccccc2[nH]1,457.23465,[M+H]+,20.0,test,O=C(CCCCCNC(=O)c1cnccn1)NC(Cc1ccccc1)c1nc2ccccc2[nH]1 +551138,O=C(CCCCCNC(=O)c1nccnc1)NC(Cc1ccccc1)c1nc2ccccc2[nH]1,457.23465,[M+H]+,45.0,test,O=C(CCCCCNC(=O)c1cnccn1)NC(Cc1ccccc1)c1nc2ccccc2[nH]1 +551139,O=C(CCCCCNC(=O)c1nccnc1)NC(Cc1ccccc1)c1nc2ccccc2[nH]1,457.23465,[M+H]+,60.0,test,O=C(CCCCCNC(=O)c1cnccn1)NC(Cc1ccccc1)c1nc2ccccc2[nH]1 +551140,O=C(CCCCCNC(=O)c1nccnc1)NC(Cc1ccccc1)c1nc2ccccc2[nH]1,457.23465,[M+H]+,20.0,test,O=C(CCCCCNC(=O)c1cnccn1)NC(Cc1ccccc1)c1nc2ccccc2[nH]1 +551141,O=c1cc(-c2ccccc2)oc2c(C3OCC(O)C(O)C3O)c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12,547.14571,[M-H]-,20.0,test,O=c1cc(-c2ccccc2)oc2c(C3OCC(O)C(O)C3O)c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12 +551142,O=c1cc(-c2ccccc2)oc2c(C3OCC(O)C(O)C3O)c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12,547.14571,[M-H]-,20.0,test,O=c1cc(-c2ccccc2)oc2c(C3OCC(O)C(O)C3O)c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12 +551143,O=c1cc(-c2ccccc2)oc2c(C3OCC(O)C(O)C3O)c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12,547.14571,[M-H]-,60.0,test,O=c1cc(-c2ccccc2)oc2c(C3OCC(O)C(O)C3O)c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12 +551144,O=c1cc(-c2ccccc2)oc2c(C3OCC(O)C(O)C3O)c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12,547.14571,[M-H]-,45.0,test,O=c1cc(-c2ccccc2)oc2c(C3OCC(O)C(O)C3O)c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12 +551145,O=c1cc(-c2ccccc2)oc2c(C3OCC(O)C(O)C3O)c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12,547.14571,[M-H]-,60.0,test,O=c1cc(-c2ccccc2)oc2c(C3OCC(O)C(O)C3O)c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12 +551146,O=c1cc(-c2ccccc2)oc2c(C3OCC(O)C(O)C3O)c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12,547.14571,[M-H]-,45.0,test,O=c1cc(-c2ccccc2)oc2c(C3OCC(O)C(O)C3O)c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12 +551147,O=c1cc(-c2ccccc2)oc2c(C3OCC(O)C(O)C3O)c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12,549.16027,[M+H]+,20.0,test,O=c1cc(-c2ccccc2)oc2c(C3OCC(O)C(O)C3O)c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12 +551148,O=c1cc(-c2ccccc2)oc2c(C3OCC(O)C(O)C3O)c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12,549.16027,[M+H]+,20.0,test,O=c1cc(-c2ccccc2)oc2c(C3OCC(O)C(O)C3O)c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12 +551149,O=c1cc(-c2ccccc2)oc2c(C3OCC(O)C(O)C3O)c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12,549.16027,[M+H]+,60.0,test,O=c1cc(-c2ccccc2)oc2c(C3OCC(O)C(O)C3O)c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12 +551150,O=c1cc(-c2ccccc2)oc2c(C3OCC(O)C(O)C3O)c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12,549.16027,[M+H]+,30.0,test,O=c1cc(-c2ccccc2)oc2c(C3OCC(O)C(O)C3O)c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12 +551151,O=c1cc(-c2ccccc2)oc2c(C3OCC(O)C(O)C3O)c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12,549.16027,[M+H]+,20.0,test,O=c1cc(-c2ccccc2)oc2c(C3OCC(O)C(O)C3O)c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12 +551152,O=c1cc(-c2ccccc2)oc2c(C3OCC(O)C(O)C3O)c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12,549.16027,[M+H]+,60.0,test,O=c1cc(-c2ccccc2)oc2c(C3OCC(O)C(O)C3O)c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12 +551153,O=c1cc(-c2ccccc2)oc2c(C3OCC(O)C(O)C3O)c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12,549.16027,[M+H]+,30.0,test,O=c1cc(-c2ccccc2)oc2c(C3OCC(O)C(O)C3O)c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12 +551154,O=c1cc(-c2ccccc2)oc2c(C3OCC(O)C(O)C3O)c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12,549.16027,[M+H]+,20.0,test,O=c1cc(-c2ccccc2)oc2c(C3OCC(O)C(O)C3O)c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12 +551155,O=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@H](CO[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12,547.14571,[M-H]-,20.0,test,O=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@H](CO[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12 +551156,O=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@H](CO[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12,547.14571,[M-H]-,20.0,test,O=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@H](CO[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12 +551157,O=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@H](CO[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12,547.14571,[M-H]-,45.0,test,O=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@H](CO[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12 +551158,O=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@H](CO[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12,547.14571,[M-H]-,60.0,test,O=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@H](CO[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12 +551159,O=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@H](CO[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12,547.14571,[M-H]-,20.0,test,O=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@H](CO[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12 +551160,O=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@H](CO[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12,547.14571,[M-H]-,45.0,test,O=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@H](CO[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12 +551161,O=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@H](CO[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12,547.14571,[M-H]-,60.0,test,O=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@H](CO[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12 +551162,O=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@H](CO[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12,547.14571,[M-H]-,20.0,test,O=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@H](CO[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12 +551163,O=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@H](CO[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12,583.12239,[M+Cl]-,20.0,test,O=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@H](CO[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12 +551164,O=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@H](CO[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12,583.12239,[M+Cl]-,20.0,test,O=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@H](CO[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12 +551165,O=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@H](CO[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12,583.12239,[M+Cl]-,60.0,test,O=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@H](CO[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12 +551166,O=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@H](CO[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12,583.12239,[M+Cl]-,15.0,test,O=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@H](CO[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12 +551167,O=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@H](CO[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12,583.12239,[M+Cl]-,20.0,test,O=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@H](CO[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12 +551168,O=c1cc(-c2ccccc2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c12,547.14571,[M-H]-,20.0,test,O=c1cc(-c2ccccc2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c12 +551169,O=c1cc(-c2ccccc2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c12,547.14571,[M-H]-,20.0,test,O=c1cc(-c2ccccc2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c12 +551170,O=c1cc(-c2ccccc2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c12,547.14571,[M-H]-,45.0,test,O=c1cc(-c2ccccc2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c12 +551171,O=c1cc(-c2ccccc2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c12,547.14571,[M-H]-,60.0,test,O=c1cc(-c2ccccc2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c12 +551172,O=c1cc(-c2ccccc2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c12,547.14571,[M-H]-,20.0,test,O=c1cc(-c2ccccc2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c12 +551173,O=c1cc(-c2ccccc2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c12,547.14571,[M-H]-,60.0,test,O=c1cc(-c2ccccc2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c12 +551174,O=c1cc(-c2ccccc2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c12,547.14571,[M-H]-,45.0,test,O=c1cc(-c2ccccc2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c12 +551175,O=c1cc(-c2ccccc2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c12,547.14571,[M-H]-,20.0,test,O=c1cc(-c2ccccc2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c12 +551176,O=c1cc(-c2ccccc2)oc2c([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12,547.14571,[M-H]-,20.0,test,O=c1cc(-c2ccccc2)oc2c([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12 +551177,O=c1cc(-c2ccccc2)oc2c([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12,547.14571,[M-H]-,20.0,test,O=c1cc(-c2ccccc2)oc2c([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12 +551178,O=c1cc(-c2ccccc2)oc2c([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12,547.14571,[M-H]-,45.0,test,O=c1cc(-c2ccccc2)oc2c([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12 +551179,O=c1cc(-c2ccccc2)oc2c([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12,547.14571,[M-H]-,60.0,test,O=c1cc(-c2ccccc2)oc2c([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12 +551180,O=c1cc(-c2ccccc2)oc2c([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12,547.14571,[M-H]-,20.0,test,O=c1cc(-c2ccccc2)oc2c([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12 +551181,O=c1cc(-c2ccccc2)oc2c([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12,547.14571,[M-H]-,60.0,test,O=c1cc(-c2ccccc2)oc2c([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12 +551182,O=c1cc(-c2ccccc2)oc2c([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12,547.14571,[M-H]-,45.0,test,O=c1cc(-c2ccccc2)oc2c([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12 +551183,O=c1cc(-c2ccccc2)oc2c([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12,547.14571,[M-H]-,20.0,test,O=c1cc(-c2ccccc2)oc2c([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12 +551184,O=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@H](CO[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12,547.14571,[M-H]-,20.0,test,O=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@H](CO[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12 +551185,O=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@H](CO[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12,547.14571,[M-H]-,20.0,test,O=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@H](CO[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12 +551186,O=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@H](CO[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12,547.14571,[M-H]-,45.0,test,O=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@H](CO[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12 +551187,O=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@H](CO[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12,547.14571,[M-H]-,60.0,test,O=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@H](CO[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12 +551188,O=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@H](CO[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12,547.14571,[M-H]-,20.0,test,O=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@H](CO[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12 +551189,O=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@H](CO[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12,547.14571,[M-H]-,60.0,test,O=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@H](CO[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12 +551190,O=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@H](CO[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12,547.14571,[M-H]-,45.0,test,O=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@H](CO[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12 +551191,O=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@H](CO[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12,547.14571,[M-H]-,20.0,test,O=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@H](CO[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12 +551192,O=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@H](CO[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12,583.12239,[M+Cl]-,20.0,test,O=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@H](CO[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12 +551193,O=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@H](CO[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12,583.12239,[M+Cl]-,20.0,test,O=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@H](CO[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12 +551194,O=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@H](CO[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12,583.12239,[M+Cl]-,60.0,test,O=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@H](CO[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12 +551195,O=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@H](CO[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12,583.12239,[M+Cl]-,15.0,test,O=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@H](CO[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12 +551196,O=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@H](CO[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12,583.12239,[M+Cl]-,20.0,test,O=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@H](CO[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12 +551197,O=c1cc(-c2ccccc2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c12,549.16027,[M+H]+,20.0,test,O=c1cc(-c2ccccc2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c12 +551198,O=c1cc(-c2ccccc2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c12,549.16027,[M+H]+,20.0,test,O=c1cc(-c2ccccc2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c12 +551199,O=c1cc(-c2ccccc2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c12,549.16027,[M+H]+,60.0,test,O=c1cc(-c2ccccc2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c12 +551200,O=c1cc(-c2ccccc2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c12,549.16027,[M+H]+,30.0,test,O=c1cc(-c2ccccc2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c12 +551201,O=c1cc(-c2ccccc2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c12,549.16027,[M+H]+,20.0,test,O=c1cc(-c2ccccc2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c12 +551202,O=c1cc(-c2ccccc2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c12,549.16027,[M+H]+,60.0,test,O=c1cc(-c2ccccc2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c12 +551203,O=c1cc(-c2ccccc2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c12,549.16027,[M+H]+,30.0,test,O=c1cc(-c2ccccc2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c12 +551204,O=c1cc(-c2ccccc2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c12,549.16027,[M+H]+,20.0,test,O=c1cc(-c2ccccc2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c12 +551205,O=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@H](CO[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12,549.16027,[M+H]+,20.0,test,O=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@H](CO[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12 +551206,O=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@H](CO[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12,549.16027,[M+H]+,20.0,test,O=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@H](CO[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12 +551207,O=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@H](CO[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12,549.16027,[M+H]+,60.0,test,O=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@H](CO[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12 +551208,O=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@H](CO[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12,549.16027,[M+H]+,30.0,test,O=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@H](CO[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12 +551209,O=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@H](CO[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12,549.16027,[M+H]+,20.0,test,O=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@H](CO[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12 +551210,O=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@H](CO[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12,549.16027,[M+H]+,60.0,test,O=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@H](CO[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12 +551211,O=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@H](CO[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12,549.16027,[M+H]+,30.0,test,O=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@H](CO[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12 +551212,O=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@H](CO[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12,549.16027,[M+H]+,20.0,test,O=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@H](CO[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12 +551213,O=c1cc(-c2ccccc2)oc2c([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12,549.16027,[M+H]+,20.0,test,O=c1cc(-c2ccccc2)oc2c([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12 +551214,O=c1cc(-c2ccccc2)oc2c([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12,549.16027,[M+H]+,20.0,test,O=c1cc(-c2ccccc2)oc2c([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12 +551215,O=c1cc(-c2ccccc2)oc2c([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12,549.16027,[M+H]+,60.0,test,O=c1cc(-c2ccccc2)oc2c([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12 +551216,O=c1cc(-c2ccccc2)oc2c([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12,549.16027,[M+H]+,15.0,test,O=c1cc(-c2ccccc2)oc2c([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12 +551217,O=c1cc(-c2ccccc2)oc2c([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12,549.16027,[M+H]+,20.0,test,O=c1cc(-c2ccccc2)oc2c([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12 +551218,O=c1cc(-c2ccccc2)oc2c([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12,549.16027,[M+H]+,60.0,test,O=c1cc(-c2ccccc2)oc2c([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12 +551219,O=c1cc(-c2ccccc2)oc2c([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12,549.16027,[M+H]+,20.0,test,O=c1cc(-c2ccccc2)oc2c([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12 +551220,O=c1cc(-c2ccccc2)oc2c([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12,549.16027,[M+H]+,15.0,test,O=c1cc(-c2ccccc2)oc2c([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12 +551221,O=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@H](CO[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12,549.16027,[M+H]+,20.0,test,O=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@H](CO[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12 +551222,O=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@H](CO[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12,549.16027,[M+H]+,20.0,test,O=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@H](CO[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12 +551223,O=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@H](CO[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12,549.16027,[M+H]+,60.0,test,O=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@H](CO[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12 +551224,O=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@H](CO[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12,549.16027,[M+H]+,30.0,test,O=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@H](CO[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12 +551225,O=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@H](CO[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12,549.16027,[M+H]+,20.0,test,O=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@H](CO[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12 +551226,O=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@H](CO[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12,549.16027,[M+H]+,60.0,test,O=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@H](CO[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12 +551227,O=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@H](CO[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12,549.16027,[M+H]+,30.0,test,O=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@H](CO[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12 +551228,O=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@H](CO[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12,549.16027,[M+H]+,20.0,test,O=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@H](CO[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12 +551229,O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12,563.14063,[M-H]-,20.0,test,O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12 +551230,O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12,563.14063,[M-H]-,20.0,test,O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12 +551231,O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12,563.14063,[M-H]-,60.0,test,O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12 +551232,O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12,563.14063,[M-H]-,45.0,test,O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12 +551233,O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12,563.14063,[M-H]-,60.0,test,O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12 +551234,O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12,563.14063,[M-H]-,45.0,test,O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12 +551235,O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c12,563.14063,[M-H]-,20.0,test,O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c12 +551236,O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c12,563.14063,[M-H]-,20.0,test,O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c12 +551237,O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c12,563.14063,[M-H]-,60.0,test,O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c12 +551238,O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c12,563.14063,[M-H]-,45.0,test,O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c12 +551239,O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12,565.15518,[M+H]+,20.0,test,O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12 +551240,O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12,565.15518,[M+H]+,60.0,test,O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12 +551241,O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12,565.15518,[M+H]+,15.0,test,O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12 +551242,O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12,565.15518,[M+H]+,20.0,test,O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12 +551243,O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c12,565.15518,[M+H]+,20.0,test,O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c12 +551244,O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c12,565.15518,[M+H]+,60.0,test,O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c12 +551245,O=c1cc(-c2ccc(O)cc2)oc2c(C3OC(CO)C(O)C(O)C3O)c(O)c(C3OCC(O)C(O)C3O)c(O)c12,563.14063,[M-H]-,20.0,test,O=c1cc(-c2ccc(O)cc2)oc2c(C3OC(CO)C(O)C(O)C3O)c(O)c(C3OCC(O)C(O)C3O)c(O)c12 +551246,O=c1cc(-c2ccc(O)cc2)oc2c(C3OC(CO)C(O)C(O)C3O)c(O)c(C3OCC(O)C(O)C3O)c(O)c12,563.14063,[M-H]-,20.0,test,O=c1cc(-c2ccc(O)cc2)oc2c(C3OC(CO)C(O)C(O)C3O)c(O)c(C3OCC(O)C(O)C3O)c(O)c12 +551247,O=c1cc(-c2ccc(O)cc2)oc2c(C3OC(CO)C(O)C(O)C3O)c(O)c(C3OCC(O)C(O)C3O)c(O)c12,563.14063,[M-H]-,60.0,test,O=c1cc(-c2ccc(O)cc2)oc2c(C3OC(CO)C(O)C(O)C3O)c(O)c(C3OCC(O)C(O)C3O)c(O)c12 +551248,O=c1cc(-c2ccc(O)cc2)oc2c(C3OC(CO)C(O)C(O)C3O)c(O)c(C3OCC(O)C(O)C3O)c(O)c12,563.14063,[M-H]-,20.0,test,O=c1cc(-c2ccc(O)cc2)oc2c(C3OC(CO)C(O)C(O)C3O)c(O)c(C3OCC(O)C(O)C3O)c(O)c12 +551249,O=c1cc(-c2ccc(O)cc2)oc2c(C3OC(CO)C(O)C(O)C3O)c(O)c(C3OCC(O)C(O)C3O)c(O)c12,563.14063,[M-H]-,45.0,test,O=c1cc(-c2ccc(O)cc2)oc2c(C3OC(CO)C(O)C(O)C3O)c(O)c(C3OCC(O)C(O)C3O)c(O)c12 +551250,O=c1cc(-c2ccc(O)cc2)oc2cc(OC3OC(CO)C(O)C(O)C3OC3OCC(O)(CO)C3O)cc(O)c12,563.14063,[M-H]-,20.0,test,O=c1cc(-c2ccc(O)cc2)oc2cc(OC3OC(CO)C(O)C(O)C3OC3OCC(O)(CO)C3O)cc(O)c12 +551251,O=c1cc(-c2ccc(O)cc2)oc2cc(OC3OC(CO)C(O)C(O)C3OC3OCC(O)(CO)C3O)cc(O)c12,563.14063,[M-H]-,20.0,test,O=c1cc(-c2ccc(O)cc2)oc2cc(OC3OC(CO)C(O)C(O)C3OC3OCC(O)(CO)C3O)cc(O)c12 +551252,O=c1cc(-c2ccc(O)cc2)oc2cc(OC3OC(CO)C(O)C(O)C3OC3OCC(O)(CO)C3O)cc(O)c12,563.14063,[M-H]-,60.0,test,O=c1cc(-c2ccc(O)cc2)oc2cc(OC3OC(CO)C(O)C(O)C3OC3OCC(O)(CO)C3O)cc(O)c12 +551253,O=c1cc(-c2ccc(O)cc2)oc2cc(OC3OC(CO)C(O)C(O)C3OC3OCC(O)(CO)C3O)cc(O)c12,563.14063,[M-H]-,20.0,test,O=c1cc(-c2ccc(O)cc2)oc2cc(OC3OC(CO)C(O)C(O)C3OC3OCC(O)(CO)C3O)cc(O)c12 +551254,O=c1cc(-c2ccc(O)cc2)oc2cc(OC3OC(CO)C(O)C(O)C3OC3OCC(O)(CO)C3O)cc(O)c12,563.14063,[M-H]-,45.0,test,O=c1cc(-c2ccc(O)cc2)oc2cc(OC3OC(CO)C(O)C(O)C3OC3OCC(O)(CO)C3O)cc(O)c12 +551255,O=c1cc(-c2ccc(O)cc2)oc2cc(OC3OC(CO)C(O)C(O)C3OC3OCC(O)(CO)C3O)cc(O)c12,609.14611,[M+FA]-,20.0,test,O=c1cc(-c2ccc(O)cc2)oc2cc(OC3OC(CO)C(O)C(O)C3OC3OCC(O)(CO)C3O)cc(O)c12 +551256,O=c1cc(-c2ccc(O)cc2)oc2cc(OC3OC(CO)C(O)C(O)C3OC3OCC(O)(CO)C3O)cc(O)c12,609.14611,[M+FA]-,20.0,test,O=c1cc(-c2ccc(O)cc2)oc2cc(OC3OC(CO)C(O)C(O)C3OC3OCC(O)(CO)C3O)cc(O)c12 +551257,O=c1cc(-c2ccc(O)cc2)oc2cc(OC3OC(CO)C(O)C(O)C3OC3OCC(O)(CO)C3O)cc(O)c12,609.14611,[M+FA]-,60.0,test,O=c1cc(-c2ccc(O)cc2)oc2cc(OC3OC(CO)C(O)C(O)C3OC3OCC(O)(CO)C3O)cc(O)c12 +551258,O=c1cc(-c2ccc(O)cc2)oc2cc(OC3OC(CO)C(O)C(O)C3OC3OCC(O)(CO)C3O)cc(O)c12,609.14611,[M+FA]-,15.0,test,O=c1cc(-c2ccc(O)cc2)oc2cc(OC3OC(CO)C(O)C(O)C3OC3OCC(O)(CO)C3O)cc(O)c12 +551259,O=c1cc(-c2ccc(O)cc2)oc2cc(OC3OC(CO)C(O)C(O)C3OC3OCC(O)(CO)C3O)cc(O)c12,609.14611,[M+FA]-,20.0,test,O=c1cc(-c2ccc(O)cc2)oc2cc(OC3OC(CO)C(O)C(O)C3OC3OCC(O)(CO)C3O)cc(O)c12 +551260,O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,609.14611,[M+FA]-,20.0,test,O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12 +551261,O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,609.14611,[M+FA]-,20.0,test,O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12 +551262,O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,609.14611,[M+FA]-,60.0,test,O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12 +551263,O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,609.14611,[M+FA]-,15.0,test,O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12 +551264,O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,609.14611,[M+FA]-,20.0,test,O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12 +551265,O=C1c2ccccc2C(=O)c2c(O)c(CO)c(O[C@@H]3O[C@H](CO[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc12,563.14063,[M-H]-,20.0,test,O=C1c2ccccc2C(=O)c2c1cc(O[C@@H]1O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]1O)c(CO)c2O +551266,O=C1c2ccccc2C(=O)c2c(O)c(CO)c(O[C@@H]3O[C@H](CO[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc12,563.14063,[M-H]-,20.0,test,O=C1c2ccccc2C(=O)c2c1cc(O[C@@H]1O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]1O)c(CO)c2O +551267,O=C1c2ccccc2C(=O)c2c(O)c(CO)c(O[C@@H]3O[C@H](CO[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc12,563.14063,[M-H]-,60.0,test,O=C1c2ccccc2C(=O)c2c1cc(O[C@@H]1O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]1O)c(CO)c2O +551268,O=C1c2ccccc2C(=O)c2c(O)c(CO)c(O[C@@H]3O[C@H](CO[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc12,563.14063,[M-H]-,15.0,test,O=C1c2ccccc2C(=O)c2c1cc(O[C@@H]1O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]1O)c(CO)c2O +551269,O=C1c2ccccc2C(=O)c2c(O)c(CO)c(O[C@@H]3O[C@H](CO[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc12,563.14063,[M-H]-,20.0,test,O=C1c2ccccc2C(=O)c2c1cc(O[C@@H]1O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]1O)c(CO)c2O +551270,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,563.14063,[M-H]-,20.0,test,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O +551271,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,563.14063,[M-H]-,20.0,test,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O +551272,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,563.14063,[M-H]-,60.0,test,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O +551273,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,563.14063,[M-H]-,30.0,test,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O +551274,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,563.14063,[M-H]-,20.0,test,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O +551275,O=c1cc(-c2ccc(O)cc2)oc2c(C3OCC(O)C(O)C3O)c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12,563.14063,[M-H]-,20.0,test,O=c1cc(-c2ccc(O)cc2)oc2c(C3OCC(O)C(O)C3O)c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12 +551276,O=c1cc(-c2ccc(O)cc2)oc2c(C3OCC(O)C(O)C3O)c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12,563.14063,[M-H]-,20.0,test,O=c1cc(-c2ccc(O)cc2)oc2c(C3OCC(O)C(O)C3O)c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12 +551277,O=c1cc(-c2ccc(O)cc2)oc2c(C3OCC(O)C(O)C3O)c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12,563.14063,[M-H]-,60.0,test,O=c1cc(-c2ccc(O)cc2)oc2c(C3OCC(O)C(O)C3O)c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12 +551278,O=c1cc(-c2ccc(O)cc2)oc2c(C3OCC(O)C(O)C3O)c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12,563.14063,[M-H]-,20.0,test,O=c1cc(-c2ccc(O)cc2)oc2c(C3OCC(O)C(O)C3O)c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12 +551279,O=c1cc(-c2ccc(O)cc2)oc2c(C3OCC(O)C(O)C3O)c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12,563.14063,[M-H]-,45.0,test,O=c1cc(-c2ccc(O)cc2)oc2c(C3OCC(O)C(O)C3O)c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12 +551280,CC1OC(Oc2cc(O)c3c(=O)c(OC4OCC(O)C(O)C4O)c(-c4ccc(O)cc4)oc3c2)C(O)C(O)C1O,563.14063,[M-H]-,20.0,test,CC1OC(Oc2cc(O)c3c(=O)c(OC4OCC(O)C(O)C4O)c(-c4ccc(O)cc4)oc3c2)C(O)C(O)C1O +551281,CC1OC(Oc2cc(O)c3c(=O)c(OC4OCC(O)C(O)C4O)c(-c4ccc(O)cc4)oc3c2)C(O)C(O)C1O,563.14063,[M-H]-,20.0,test,CC1OC(Oc2cc(O)c3c(=O)c(OC4OCC(O)C(O)C4O)c(-c4ccc(O)cc4)oc3c2)C(O)C(O)C1O +551282,CC1OC(Oc2cc(O)c3c(=O)c(OC4OCC(O)C(O)C4O)c(-c4ccc(O)cc4)oc3c2)C(O)C(O)C1O,563.14063,[M-H]-,60.0,test,CC1OC(Oc2cc(O)c3c(=O)c(OC4OCC(O)C(O)C4O)c(-c4ccc(O)cc4)oc3c2)C(O)C(O)C1O +551283,CC1OC(Oc2cc(O)c3c(=O)c(OC4OCC(O)C(O)C4O)c(-c4ccc(O)cc4)oc3c2)C(O)C(O)C1O,563.14063,[M-H]-,20.0,test,CC1OC(Oc2cc(O)c3c(=O)c(OC4OCC(O)C(O)C4O)c(-c4ccc(O)cc4)oc3c2)C(O)C(O)C1O +551284,CC1OC(Oc2cc(O)c3c(=O)c(OC4OCC(O)C(O)C4O)c(-c4ccc(O)cc4)oc3c2)C(O)C(O)C1O,563.14063,[M-H]-,45.0,test,CC1OC(Oc2cc(O)c3c(=O)c(OC4OCC(O)C(O)C4O)c(-c4ccc(O)cc4)oc3c2)C(O)C(O)C1O +551285,O=c1cc(-c2ccc(O)cc2)oc2c1c(O)c([C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O)c(O)c2,563.14063,[M-H]-,20.0,test,O=c1cc(-c2ccc(O)cc2)oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c12 +551286,O=c1cc(-c2ccc(O)cc2)oc2c1c(O)c([C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O)c(O)c2,563.14063,[M-H]-,20.0,test,O=c1cc(-c2ccc(O)cc2)oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c12 +551287,O=c1cc(-c2ccc(O)cc2)oc2c1c(O)c([C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O)c(O)c2,563.14063,[M-H]-,60.0,test,O=c1cc(-c2ccc(O)cc2)oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c12 +551288,O=c1cc(-c2ccc(O)cc2)oc2c1c(O)c([C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O)c(O)c2,563.14063,[M-H]-,30.0,test,O=c1cc(-c2ccc(O)cc2)oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c12 +551289,O=c1cc(-c2ccc(O)cc2)oc2c1c(O)c([C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O)c(O)c2,563.14063,[M-H]-,20.0,test,O=c1cc(-c2ccc(O)cc2)oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c12 +551290,O=c1c(-c2ccc(O)cc2)coc2c(C3OC(CO)C(O)C(OC4OCC(O)C(O)C4O)C3O)c(O)cc(O)c12,563.14063,[M-H]-,20.0,test,O=c1c(-c2ccc(O)cc2)coc2c(C3OC(CO)C(O)C(OC4OCC(O)C(O)C4O)C3O)c(O)cc(O)c12 +551291,O=c1c(-c2ccc(O)cc2)coc2c(C3OC(CO)C(O)C(OC4OCC(O)C(O)C4O)C3O)c(O)cc(O)c12,563.14063,[M-H]-,20.0,test,O=c1c(-c2ccc(O)cc2)coc2c(C3OC(CO)C(O)C(OC4OCC(O)C(O)C4O)C3O)c(O)cc(O)c12 +551292,O=c1c(-c2ccc(O)cc2)coc2c(C3OC(CO)C(O)C(OC4OCC(O)C(O)C4O)C3O)c(O)cc(O)c12,563.14063,[M-H]-,60.0,test,O=c1c(-c2ccc(O)cc2)coc2c(C3OC(CO)C(O)C(OC4OCC(O)C(O)C4O)C3O)c(O)cc(O)c12 +551293,O=c1c(-c2ccc(O)cc2)coc2c(C3OC(CO)C(O)C(OC4OCC(O)C(O)C4O)C3O)c(O)cc(O)c12,563.14063,[M-H]-,20.0,test,O=c1c(-c2ccc(O)cc2)coc2c(C3OC(CO)C(O)C(OC4OCC(O)C(O)C4O)C3O)c(O)cc(O)c12 +551294,O=c1c(-c2ccc(O)cc2)coc2c(C3OC(CO)C(O)C(OC4OCC(O)C(O)C4O)C3O)c(O)cc(O)c12,563.14063,[M-H]-,45.0,test,O=c1c(-c2ccc(O)cc2)coc2c(C3OC(CO)C(O)C(OC4OCC(O)C(O)C4O)C3O)c(O)cc(O)c12 +551295,O=C1c2ccccc2C(=O)c2c(O)c(CO)c(O[C@@H]3O[C@H](CO[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc12,565.15518,[M+H]+,20.0,test,O=C1c2ccccc2C(=O)c2c1cc(O[C@@H]1O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]1O)c(CO)c2O +551296,O=C1c2ccccc2C(=O)c2c(O)c(CO)c(O[C@@H]3O[C@H](CO[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc12,565.15518,[M+H]+,20.0,test,O=C1c2ccccc2C(=O)c2c1cc(O[C@@H]1O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]1O)c(CO)c2O +551297,O=C1c2ccccc2C(=O)c2c(O)c(CO)c(O[C@@H]3O[C@H](CO[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc12,565.15518,[M+H]+,60.0,test,O=C1c2ccccc2C(=O)c2c1cc(O[C@@H]1O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]1O)c(CO)c2O +551298,O=C1c2ccccc2C(=O)c2c(O)c(CO)c(O[C@@H]3O[C@H](CO[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc12,565.15518,[M+H]+,15.0,test,O=C1c2ccccc2C(=O)c2c1cc(O[C@@H]1O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]1O)c(CO)c2O +551299,O=C1c2ccccc2C(=O)c2c(O)c(CO)c(O[C@@H]3O[C@H](CO[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc12,565.15518,[M+H]+,20.0,test,O=C1c2ccccc2C(=O)c2c1cc(O[C@@H]1O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]1O)c(CO)c2O +551300,O=C1c2ccccc2C(=O)c2c(O)c(CO)c(O[C@@H]3O[C@H](CO[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc12,565.15518,[M+H]+,60.0,test,O=C1c2ccccc2C(=O)c2c1cc(O[C@@H]1O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]1O)c(CO)c2O +551301,O=C1c2ccccc2C(=O)c2c(O)c(CO)c(O[C@@H]3O[C@H](CO[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc12,565.15518,[M+H]+,15.0,test,O=C1c2ccccc2C(=O)c2c1cc(O[C@@H]1O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]1O)c(CO)c2O +551302,O=C1c2ccccc2C(=O)c2c(O)c(CO)c(O[C@@H]3O[C@H](CO[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc12,565.15518,[M+H]+,20.0,test,O=C1c2ccccc2C(=O)c2c1cc(O[C@@H]1O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]1O)c(CO)c2O +551303,O=c1cc(-c2ccc(O)cc2)oc2c1c(O)c([C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O)c(O)c2,565.15518,[M+H]+,20.0,test,O=c1cc(-c2ccc(O)cc2)oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c12 +551304,O=c1cc(-c2ccc(O)cc2)oc2c1c(O)c([C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O)c(O)c2,565.15518,[M+H]+,20.0,test,O=c1cc(-c2ccc(O)cc2)oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c12 +551305,O=c1cc(-c2ccc(O)cc2)oc2c1c(O)c([C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O)c(O)c2,565.15518,[M+H]+,60.0,test,O=c1cc(-c2ccc(O)cc2)oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c12 +551306,O=c1cc(-c2ccc(O)cc2)oc2c1c(O)c([C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O)c(O)c2,565.15518,[M+H]+,30.0,test,O=c1cc(-c2ccc(O)cc2)oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c12 +551307,O=c1cc(-c2ccc(O)cc2)oc2c1c(O)c([C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O)c(O)c2,565.15518,[M+H]+,20.0,test,O=c1cc(-c2ccc(O)cc2)oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c12 +551308,O=c1cc(-c2ccc(O)cc2)oc2c1c(O)c([C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O)c(O)c2,565.15518,[M+H]+,60.0,test,O=c1cc(-c2ccc(O)cc2)oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c12 +551309,O=c1cc(-c2ccc(O)cc2)oc2c1c(O)c([C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O)c(O)c2,565.15518,[M+H]+,30.0,test,O=c1cc(-c2ccc(O)cc2)oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c12 +551310,O=c1cc(-c2ccc(O)cc2)oc2c1c(O)c([C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O)c(O)c2,565.15518,[M+H]+,20.0,test,O=c1cc(-c2ccc(O)cc2)oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c12 +551311,O=c1cc(-c2ccc(O)cc2)oc2c(C3OC(CO)C(O)C(O)C3O)c(O)c(C3OCC(O)C(O)C3O)c(O)c12,565.15518,[M+H]+,20.0,test,O=c1cc(-c2ccc(O)cc2)oc2c(C3OC(CO)C(O)C(O)C3O)c(O)c(C3OCC(O)C(O)C3O)c(O)c12 +551312,O=c1cc(-c2ccc(O)cc2)oc2c(C3OC(CO)C(O)C(O)C3O)c(O)c(C3OCC(O)C(O)C3O)c(O)c12,565.15518,[M+H]+,20.0,test,O=c1cc(-c2ccc(O)cc2)oc2c(C3OC(CO)C(O)C(O)C3O)c(O)c(C3OCC(O)C(O)C3O)c(O)c12 +551313,O=c1cc(-c2ccc(O)cc2)oc2c(C3OC(CO)C(O)C(O)C3O)c(O)c(C3OCC(O)C(O)C3O)c(O)c12,565.15518,[M+H]+,60.0,test,O=c1cc(-c2ccc(O)cc2)oc2c(C3OC(CO)C(O)C(O)C3O)c(O)c(C3OCC(O)C(O)C3O)c(O)c12 +551314,O=c1cc(-c2ccc(O)cc2)oc2c(C3OC(CO)C(O)C(O)C3O)c(O)c(C3OCC(O)C(O)C3O)c(O)c12,565.15518,[M+H]+,30.0,test,O=c1cc(-c2ccc(O)cc2)oc2c(C3OC(CO)C(O)C(O)C3O)c(O)c(C3OCC(O)C(O)C3O)c(O)c12 +551315,O=c1cc(-c2ccc(O)cc2)oc2c(C3OC(CO)C(O)C(O)C3O)c(O)c(C3OCC(O)C(O)C3O)c(O)c12,565.15518,[M+H]+,20.0,test,O=c1cc(-c2ccc(O)cc2)oc2c(C3OC(CO)C(O)C(O)C3O)c(O)c(C3OCC(O)C(O)C3O)c(O)c12 +551316,O=c1cc(-c2ccc(O)cc2)oc2c(C3OC(CO)C(O)C(O)C3O)c(O)c(C3OCC(O)C(O)C3O)c(O)c12,565.15518,[M+H]+,60.0,test,O=c1cc(-c2ccc(O)cc2)oc2c(C3OC(CO)C(O)C(O)C3O)c(O)c(C3OCC(O)C(O)C3O)c(O)c12 +551317,O=c1cc(-c2ccc(O)cc2)oc2c(C3OC(CO)C(O)C(O)C3O)c(O)c(C3OCC(O)C(O)C3O)c(O)c12,565.15518,[M+H]+,30.0,test,O=c1cc(-c2ccc(O)cc2)oc2c(C3OC(CO)C(O)C(O)C3O)c(O)c(C3OCC(O)C(O)C3O)c(O)c12 +551318,O=c1cc(-c2ccc(O)cc2)oc2c(C3OC(CO)C(O)C(O)C3O)c(O)c(C3OCC(O)C(O)C3O)c(O)c12,565.15518,[M+H]+,20.0,test,O=c1cc(-c2ccc(O)cc2)oc2c(C3OC(CO)C(O)C(O)C3O)c(O)c(C3OCC(O)C(O)C3O)c(O)c12 +551319,O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,565.15518,[M+H]+,20.0,test,O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12 +551320,O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,565.15518,[M+H]+,20.0,test,O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12 +551321,O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,565.15518,[M+H]+,60.0,test,O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12 +551322,O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,565.15518,[M+H]+,15.0,test,O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12 +551323,O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,565.15518,[M+H]+,20.0,test,O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12 +551324,O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,565.15518,[M+H]+,60.0,test,O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12 +551325,O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,565.15518,[M+H]+,15.0,test,O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12 +551326,O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,565.15518,[M+H]+,20.0,test,O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12 +551327,O=c1cc(-c2ccc(O)cc2)oc2cc(OC3OC(CO)C(O)C(O)C3OC3OCC(O)(CO)C3O)cc(O)c12,565.15518,[M+H]+,20.0,test,O=c1cc(-c2ccc(O)cc2)oc2cc(OC3OC(CO)C(O)C(O)C3OC3OCC(O)(CO)C3O)cc(O)c12 +551328,O=c1cc(-c2ccc(O)cc2)oc2cc(OC3OC(CO)C(O)C(O)C3OC3OCC(O)(CO)C3O)cc(O)c12,565.15518,[M+H]+,20.0,test,O=c1cc(-c2ccc(O)cc2)oc2cc(OC3OC(CO)C(O)C(O)C3OC3OCC(O)(CO)C3O)cc(O)c12 +551329,O=c1cc(-c2ccc(O)cc2)oc2cc(OC3OC(CO)C(O)C(O)C3OC3OCC(O)(CO)C3O)cc(O)c12,565.15518,[M+H]+,60.0,test,O=c1cc(-c2ccc(O)cc2)oc2cc(OC3OC(CO)C(O)C(O)C3OC3OCC(O)(CO)C3O)cc(O)c12 +551330,O=c1cc(-c2ccc(O)cc2)oc2cc(OC3OC(CO)C(O)C(O)C3OC3OCC(O)(CO)C3O)cc(O)c12,565.15518,[M+H]+,30.0,test,O=c1cc(-c2ccc(O)cc2)oc2cc(OC3OC(CO)C(O)C(O)C3OC3OCC(O)(CO)C3O)cc(O)c12 +551331,O=c1cc(-c2ccc(O)cc2)oc2cc(OC3OC(CO)C(O)C(O)C3OC3OCC(O)(CO)C3O)cc(O)c12,565.15518,[M+H]+,20.0,test,O=c1cc(-c2ccc(O)cc2)oc2cc(OC3OC(CO)C(O)C(O)C3OC3OCC(O)(CO)C3O)cc(O)c12 +551332,O=c1cc(-c2ccc(O)cc2)oc2cc(OC3OC(CO)C(O)C(O)C3OC3OCC(O)(CO)C3O)cc(O)c12,565.15518,[M+H]+,60.0,test,O=c1cc(-c2ccc(O)cc2)oc2cc(OC3OC(CO)C(O)C(O)C3OC3OCC(O)(CO)C3O)cc(O)c12 +551333,O=c1cc(-c2ccc(O)cc2)oc2cc(OC3OC(CO)C(O)C(O)C3OC3OCC(O)(CO)C3O)cc(O)c12,565.15518,[M+H]+,30.0,test,O=c1cc(-c2ccc(O)cc2)oc2cc(OC3OC(CO)C(O)C(O)C3OC3OCC(O)(CO)C3O)cc(O)c12 +551334,O=c1cc(-c2ccc(O)cc2)oc2cc(OC3OC(CO)C(O)C(O)C3OC3OCC(O)(CO)C3O)cc(O)c12,565.15518,[M+H]+,20.0,test,O=c1cc(-c2ccc(O)cc2)oc2cc(OC3OC(CO)C(O)C(O)C3OC3OCC(O)(CO)C3O)cc(O)c12 +551335,O=c1c(-c2ccc(O)cc2)coc2c(C3OC(CO)C(O)C(OC4OCC(O)C(O)C4O)C3O)c(O)cc(O)c12,565.15518,[M+H]+,20.0,test,O=c1c(-c2ccc(O)cc2)coc2c(C3OC(CO)C(O)C(OC4OCC(O)C(O)C4O)C3O)c(O)cc(O)c12 +551336,O=c1c(-c2ccc(O)cc2)coc2c(C3OC(CO)C(O)C(OC4OCC(O)C(O)C4O)C3O)c(O)cc(O)c12,565.15518,[M+H]+,20.0,test,O=c1c(-c2ccc(O)cc2)coc2c(C3OC(CO)C(O)C(OC4OCC(O)C(O)C4O)C3O)c(O)cc(O)c12 +551337,O=c1c(-c2ccc(O)cc2)coc2c(C3OC(CO)C(O)C(OC4OCC(O)C(O)C4O)C3O)c(O)cc(O)c12,565.15518,[M+H]+,60.0,test,O=c1c(-c2ccc(O)cc2)coc2c(C3OC(CO)C(O)C(OC4OCC(O)C(O)C4O)C3O)c(O)cc(O)c12 +551338,O=c1c(-c2ccc(O)cc2)coc2c(C3OC(CO)C(O)C(OC4OCC(O)C(O)C4O)C3O)c(O)cc(O)c12,565.15518,[M+H]+,30.0,test,O=c1c(-c2ccc(O)cc2)coc2c(C3OC(CO)C(O)C(OC4OCC(O)C(O)C4O)C3O)c(O)cc(O)c12 +551339,O=c1c(-c2ccc(O)cc2)coc2c(C3OC(CO)C(O)C(OC4OCC(O)C(O)C4O)C3O)c(O)cc(O)c12,565.15518,[M+H]+,20.0,test,O=c1c(-c2ccc(O)cc2)coc2c(C3OC(CO)C(O)C(OC4OCC(O)C(O)C4O)C3O)c(O)cc(O)c12 +551340,O=c1c(-c2ccc(O)cc2)coc2c(C3OC(CO)C(O)C(OC4OCC(O)C(O)C4O)C3O)c(O)cc(O)c12,565.15518,[M+H]+,60.0,test,O=c1c(-c2ccc(O)cc2)coc2c(C3OC(CO)C(O)C(OC4OCC(O)C(O)C4O)C3O)c(O)cc(O)c12 +551341,O=c1c(-c2ccc(O)cc2)coc2c(C3OC(CO)C(O)C(OC4OCC(O)C(O)C4O)C3O)c(O)cc(O)c12,565.15518,[M+H]+,30.0,test,O=c1c(-c2ccc(O)cc2)coc2c(C3OC(CO)C(O)C(OC4OCC(O)C(O)C4O)C3O)c(O)cc(O)c12 +551342,O=c1c(-c2ccc(O)cc2)coc2c(C3OC(CO)C(O)C(OC4OCC(O)C(O)C4O)C3O)c(O)cc(O)c12,565.15518,[M+H]+,20.0,test,O=c1c(-c2ccc(O)cc2)coc2c(C3OC(CO)C(O)C(OC4OCC(O)C(O)C4O)C3O)c(O)cc(O)c12 +551343,CC1OC(Oc2cc(O)c3c(=O)c(OC4OCC(O)C(O)C4O)c(-c4ccc(O)cc4)oc3c2)C(O)C(O)C1O,565.15518,[M+H]+,15.0,test,CC1OC(Oc2cc(O)c3c(=O)c(OC4OCC(O)C(O)C4O)c(-c4ccc(O)cc4)oc3c2)C(O)C(O)C1O +551344,CC1OC(Oc2cc(O)c3c(=O)c(OC4OCC(O)C(O)C4O)c(-c4ccc(O)cc4)oc3c2)C(O)C(O)C1O,565.15518,[M+H]+,15.0,test,CC1OC(Oc2cc(O)c3c(=O)c(OC4OCC(O)C(O)C4O)c(-c4ccc(O)cc4)oc3c2)C(O)C(O)C1O +551345,CC1OC(Oc2cc(O)c3c(=O)c(OC4OCC(O)C(O)C4O)c(-c4ccc(O)cc4)oc3c2)C(O)C(O)C1O,565.15518,[M+H]+,20.0,test,CC1OC(Oc2cc(O)c3c(=O)c(OC4OCC(O)C(O)C4O)c(-c4ccc(O)cc4)oc3c2)C(O)C(O)C1O +551346,CC1OC(Oc2cc(O)c3c(=O)c(OC4OCC(O)C(O)C4O)c(-c4ccc(O)cc4)oc3c2)C(O)C(O)C1O,565.15518,[M+H]+,60.0,test,CC1OC(Oc2cc(O)c3c(=O)c(OC4OCC(O)C(O)C4O)c(-c4ccc(O)cc4)oc3c2)C(O)C(O)C1O +551347,CC1OC(Oc2cc(O)c3c(=O)c(OC4OCC(O)C(O)C4O)c(-c4ccc(O)cc4)oc3c2)C(O)C(O)C1O,565.15518,[M+H]+,15.0,test,CC1OC(Oc2cc(O)c3c(=O)c(OC4OCC(O)C(O)C4O)c(-c4ccc(O)cc4)oc3c2)C(O)C(O)C1O +551348,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,565.15518,[M+H]+,20.0,test,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O +551349,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,565.15518,[M+H]+,20.0,test,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O +551350,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,565.15518,[M+H]+,60.0,test,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O +551351,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,565.15518,[M+H]+,15.0,test,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O +551352,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,565.15518,[M+H]+,20.0,test,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O +551353,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,565.15518,[M+H]+,60.0,test,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O +551354,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,565.15518,[M+H]+,15.0,test,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O +551355,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,565.15518,[M+H]+,20.0,test,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O +551356,O=c1cc(-c2ccc(O)cc2)oc2c(C3OCC(O)C(O)C3O)c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12,565.15518,[M+H]+,20.0,test,O=c1cc(-c2ccc(O)cc2)oc2c(C3OCC(O)C(O)C3O)c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12 +551357,O=c1cc(-c2ccc(O)cc2)oc2c(C3OCC(O)C(O)C3O)c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12,565.15518,[M+H]+,20.0,test,O=c1cc(-c2ccc(O)cc2)oc2c(C3OCC(O)C(O)C3O)c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12 +551358,O=c1cc(-c2ccc(O)cc2)oc2c(C3OCC(O)C(O)C3O)c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12,565.15518,[M+H]+,60.0,test,O=c1cc(-c2ccc(O)cc2)oc2c(C3OCC(O)C(O)C3O)c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12 +551359,O=c1cc(-c2ccc(O)cc2)oc2c(C3OCC(O)C(O)C3O)c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12,565.15518,[M+H]+,30.0,test,O=c1cc(-c2ccc(O)cc2)oc2c(C3OCC(O)C(O)C3O)c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12 +551360,O=c1cc(-c2ccc(O)cc2)oc2c(C3OCC(O)C(O)C3O)c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12,565.15518,[M+H]+,20.0,test,O=c1cc(-c2ccc(O)cc2)oc2c(C3OCC(O)C(O)C3O)c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12 +551361,O=c1cc(-c2ccc(O)cc2)oc2c(C3OCC(O)C(O)C3O)c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12,565.15518,[M+H]+,60.0,test,O=c1cc(-c2ccc(O)cc2)oc2c(C3OCC(O)C(O)C3O)c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12 +551362,O=c1cc(-c2ccc(O)cc2)oc2c(C3OCC(O)C(O)C3O)c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12,565.15518,[M+H]+,30.0,test,O=c1cc(-c2ccc(O)cc2)oc2c(C3OCC(O)C(O)C3O)c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12 +551363,O=c1cc(-c2ccc(O)cc2)oc2c(C3OCC(O)C(O)C3O)c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12,565.15518,[M+H]+,20.0,test,O=c1cc(-c2ccc(O)cc2)oc2c(C3OCC(O)C(O)C3O)c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12 +551364,O=c1cc(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)cc(O)c12,563.14063,[M-H]-,20.0,test,O=c1cc(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)cc(O)c12 +551365,O=c1cc(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)cc(O)c12,563.14063,[M-H]-,20.0,test,O=c1cc(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)cc(O)c12 +551366,O=c1cc(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)cc(O)c12,563.14063,[M-H]-,45.0,test,O=c1cc(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)cc(O)c12 +551367,O=c1cc(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)cc(O)c12,563.14063,[M-H]-,60.0,test,O=c1cc(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)cc(O)c12 +551368,O=c1cc(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)cc(O)c12,563.14063,[M-H]-,20.0,test,O=c1cc(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)cc(O)c12 +551369,O=c1cc(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)cc(O)c12,563.14063,[M-H]-,45.0,test,O=c1cc(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)cc(O)c12 +551370,O=c1cc(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)cc(O)c12,563.14063,[M-H]-,60.0,test,O=c1cc(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)cc(O)c12 +551371,O=c1cc(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)cc(O)c12,563.14063,[M-H]-,20.0,test,O=c1cc(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)cc(O)c12 +551372,O=c1cc(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)cc(O)c12,609.14611,[M+FA]-,20.0,test,O=c1cc(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)cc(O)c12 +551373,O=c1cc(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)cc(O)c12,609.14611,[M+FA]-,20.0,test,O=c1cc(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)cc(O)c12 +551374,O=c1cc(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)cc(O)c12,609.14611,[M+FA]-,60.0,test,O=c1cc(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)cc(O)c12 +551375,O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c(O)c12,563.14063,[M-H]-,20.0,test,O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c(O)c12 +551376,O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c(O)c12,563.14063,[M-H]-,20.0,test,O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c(O)c12 +551377,O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c(O)c12,563.14063,[M-H]-,45.0,test,O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c(O)c12 +551378,O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c(O)c12,563.14063,[M-H]-,60.0,test,O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c(O)c12 +551379,O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c(O)c12,563.14063,[M-H]-,20.0,test,O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c(O)c12 +551380,O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c(O)c12,563.14063,[M-H]-,60.0,test,O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c(O)c12 +551381,O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c(O)c12,563.14063,[M-H]-,45.0,test,O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c(O)c12 +551382,O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c(O)c12,563.14063,[M-H]-,20.0,test,O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c(O)c12 +551383,O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12,563.14063,[M-H]-,20.0,test,O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12 +551384,O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12,563.14063,[M-H]-,20.0,test,O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12 +551385,O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12,563.14063,[M-H]-,45.0,test,O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12 +551386,O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12,563.14063,[M-H]-,60.0,test,O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12 +551387,O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12,563.14063,[M-H]-,20.0,test,O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12 +551388,O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12,563.14063,[M-H]-,60.0,test,O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12 +551389,O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12,563.14063,[M-H]-,45.0,test,O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12 +551390,O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12,563.14063,[M-H]-,20.0,test,O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12 +551391,O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12,565.15518,[M+H]+,20.0,test,O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12 +551392,O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12,565.15518,[M+H]+,20.0,test,O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12 +551393,O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12,565.15518,[M+H]+,30.0,test,O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12 +551394,O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12,565.15518,[M+H]+,60.0,test,O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12 +551395,O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12,565.15518,[M+H]+,15.0,test,O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12 +551396,O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12,565.15518,[M+H]+,20.0,test,O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12 +551397,O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12,565.15518,[M+H]+,60.0,test,O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12 +551398,O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12,565.15518,[M+H]+,20.0,test,O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12 +551399,O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c(O)c12,565.15518,[M+H]+,20.0,test,O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c(O)c12 +551400,O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c(O)c12,565.15518,[M+H]+,20.0,test,O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c(O)c12 +551401,O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c(O)c12,565.15518,[M+H]+,60.0,test,O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c(O)c12 +551402,O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c(O)c12,565.15518,[M+H]+,30.0,test,O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c(O)c12 +551403,O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c(O)c12,565.15518,[M+H]+,20.0,test,O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c(O)c12 +551404,O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c(O)c12,565.15518,[M+H]+,60.0,test,O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c(O)c12 +551405,O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c(O)c12,565.15518,[M+H]+,30.0,test,O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c(O)c12 +551406,O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c(O)c12,565.15518,[M+H]+,20.0,test,O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c(O)c12 +551407,O=c1cc(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)cc(O)c12,565.15518,[M+H]+,20.0,test,O=c1cc(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)cc(O)c12 +551408,O=c1cc(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)cc(O)c12,565.15518,[M+H]+,20.0,test,O=c1cc(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)cc(O)c12 +551409,O=c1cc(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)cc(O)c12,565.15518,[M+H]+,15.0,test,O=c1cc(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)cc(O)c12 +551410,O=c1cc(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)cc(O)c12,565.15518,[M+H]+,60.0,test,O=c1cc(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)cc(O)c12 +551411,O=c1cc(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)cc(O)c12,565.15518,[M+H]+,30.0,test,O=c1cc(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)cc(O)c12 +551412,O=c1cc(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)cc(O)c12,565.15518,[M+H]+,20.0,test,O=c1cc(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)cc(O)c12 +551413,O=c1cc(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)cc(O)c12,565.15518,[M+H]+,60.0,test,O=c1cc(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)cc(O)c12 +551414,O=c1cc(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)cc(O)c12,565.15518,[M+H]+,20.0,test,O=c1cc(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)cc(O)c12 +551415,O=C(NC(CN1CCCC1=O)c1ccccc1)C1CCCN(C(=O)Cc2ccc(F)cc2)C1,450.21984,[M-H]-,20.0,test,O=C(NC(CN1CCCC1=O)c1ccccc1)C1CCCN(C(=O)Cc2ccc(F)cc2)C1 +551416,O=C(NC(CN1CCCC1=O)c1ccccc1)C1CCCN(C(=O)Cc2ccc(F)cc2)C1,450.21984,[M-H]-,20.0,test,O=C(NC(CN1CCCC1=O)c1ccccc1)C1CCCN(C(=O)Cc2ccc(F)cc2)C1 +551417,O=C(NC(CN1CCCC1=O)c1ccccc1)C1CCCN(C(=O)Cc2ccc(F)cc2)C1,450.21984,[M-H]-,60.0,test,O=C(NC(CN1CCCC1=O)c1ccccc1)C1CCCN(C(=O)Cc2ccc(F)cc2)C1 +551418,O=C(NC(CN1CCCC1=O)c1ccccc1)C1CCCN(C(=O)Cc2ccc(F)cc2)C1,450.21984,[M-H]-,30.0,test,O=C(NC(CN1CCCC1=O)c1ccccc1)C1CCCN(C(=O)Cc2ccc(F)cc2)C1 +551419,O=C(NC(CN1CCCC1=O)c1ccccc1)C1CCCN(C(=O)Cc2ccc(F)cc2)C1,450.21984,[M-H]-,20.0,test,O=C(NC(CN1CCCC1=O)c1ccccc1)C1CCCN(C(=O)Cc2ccc(F)cc2)C1 +551420,O=C(NC(CN1CCCC1=O)c1ccccc1)C1CCCN(C(=O)Cc2ccc(F)cc2)C1,496.22532,[M+FA]-,20.0,test,O=C(NC(CN1CCCC1=O)c1ccccc1)C1CCCN(C(=O)Cc2ccc(F)cc2)C1 +551421,O=C(NC(CN1CCCC1=O)c1ccccc1)C1CCCN(C(=O)Cc2ccc(F)cc2)C1,496.22532,[M+FA]-,20.0,test,O=C(NC(CN1CCCC1=O)c1ccccc1)C1CCCN(C(=O)Cc2ccc(F)cc2)C1 +551422,O=C(NC(CN1CCCC1=O)c1ccccc1)C1CCCN(C(=O)Cc2ccc(F)cc2)C1,496.22532,[M+FA]-,60.0,test,O=C(NC(CN1CCCC1=O)c1ccccc1)C1CCCN(C(=O)Cc2ccc(F)cc2)C1 +551423,O=C(NC(CN1CCCC1=O)c1ccccc1)C1CCCN(C(=O)Cc2ccc(F)cc2)C1,496.22532,[M+FA]-,15.0,test,O=C(NC(CN1CCCC1=O)c1ccccc1)C1CCCN(C(=O)Cc2ccc(F)cc2)C1 +551424,O=C(NC(CN1CCCC1=O)c1ccccc1)C1CCCN(C(=O)Cc2ccc(F)cc2)C1,496.22532,[M+FA]-,20.0,test,O=C(NC(CN1CCCC1=O)c1ccccc1)C1CCCN(C(=O)Cc2ccc(F)cc2)C1 +551425,O=C(NC(CN1CCCC1=O)c1ccccc1)C1CCCN(C(=O)Cc2ccc(F)cc2)C1,496.22532,[M+FA]-,60.0,test,O=C(NC(CN1CCCC1=O)c1ccccc1)C1CCCN(C(=O)Cc2ccc(F)cc2)C1 +551426,O=C(NC(CN1CCCC1=O)c1ccccc1)C1CCCN(C(=O)Cc2ccc(F)cc2)C1,496.22532,[M+FA]-,15.0,test,O=C(NC(CN1CCCC1=O)c1ccccc1)C1CCCN(C(=O)Cc2ccc(F)cc2)C1 +551427,O=C(NC(CN1CCCC1=O)c1ccccc1)C1CCCN(C(=O)Cc2ccc(F)cc2)C1,496.22532,[M+FA]-,20.0,test,O=C(NC(CN1CCCC1=O)c1ccccc1)C1CCCN(C(=O)Cc2ccc(F)cc2)C1 +551428,O=C(NC(CN1CCCC1=O)c1ccccc1)C1CCCN(C(=O)Cc2ccc(F)cc2)C1,452.2344,[M+H]+,20.0,test,O=C(NC(CN1CCCC1=O)c1ccccc1)C1CCCN(C(=O)Cc2ccc(F)cc2)C1 +551429,O=C(NC(CN1CCCC1=O)c1ccccc1)C1CCCN(C(=O)Cc2ccc(F)cc2)C1,452.2344,[M+H]+,20.0,test,O=C(NC(CN1CCCC1=O)c1ccccc1)C1CCCN(C(=O)Cc2ccc(F)cc2)C1 +551430,O=C(NC(CN1CCCC1=O)c1ccccc1)C1CCCN(C(=O)Cc2ccc(F)cc2)C1,452.2344,[M+H]+,60.0,test,O=C(NC(CN1CCCC1=O)c1ccccc1)C1CCCN(C(=O)Cc2ccc(F)cc2)C1 +551431,O=C(NC(CN1CCCC1=O)c1ccccc1)C1CCCN(C(=O)Cc2ccc(F)cc2)C1,452.2344,[M+H]+,30.0,test,O=C(NC(CN1CCCC1=O)c1ccccc1)C1CCCN(C(=O)Cc2ccc(F)cc2)C1 +551432,O=C(NC(CN1CCCC1=O)c1ccccc1)C1CCCN(C(=O)Cc2ccc(F)cc2)C1,452.2344,[M+H]+,20.0,test,O=C(NC(CN1CCCC1=O)c1ccccc1)C1CCCN(C(=O)Cc2ccc(F)cc2)C1 +551433,O=C(NC(CN1CCCC1=O)c1ccccc1)C1CCCN(C(=O)Cc2ccc(F)cc2)C1,452.2344,[M+H]+,60.0,test,O=C(NC(CN1CCCC1=O)c1ccccc1)C1CCCN(C(=O)Cc2ccc(F)cc2)C1 +551434,O=C(NC(CN1CCCC1=O)c1ccccc1)C1CCCN(C(=O)Cc2ccc(F)cc2)C1,452.2344,[M+H]+,30.0,test,O=C(NC(CN1CCCC1=O)c1ccccc1)C1CCCN(C(=O)Cc2ccc(F)cc2)C1 +551435,O=C(NC(CN1CCCC1=O)c1ccccc1)C1CCCN(C(=O)Cc2ccc(F)cc2)C1,452.2344,[M+H]+,20.0,test,O=C(NC(CN1CCCC1=O)c1ccccc1)C1CCCN(C(=O)Cc2ccc(F)cc2)C1 +551436,NCc1ccc(-c2cc3c(OCC3)c(S(=O)(=O)Nc3c(C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)scc3)c2)cc1,587.1741,[M+H]+,20.0,test,NCc1ccc(-c2cc3c(c(S(=O)(=O)Nc4ccsc4C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)c2)OCC3)cc1 +551437,NCc1ccc(-c2cc3c(OCC3)c(S(=O)(=O)Nc3c(C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)scc3)c2)cc1,587.1741,[M+H]+,20.0,test,NCc1ccc(-c2cc3c(c(S(=O)(=O)Nc4ccsc4C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)c2)OCC3)cc1 +551438,NCc1ccc(-c2cc3c(OCC3)c(S(=O)(=O)Nc3c(C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)scc3)c2)cc1,587.1741,[M+H]+,20.0,test,NCc1ccc(-c2cc3c(c(S(=O)(=O)Nc4ccsc4C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)c2)OCC3)cc1 +551439,NCc1ccc(-c2cc3c(OCC3)c(S(=O)(=O)Nc3c(C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)scc3)c2)cc1,587.1741,[M+H]+,45.0,test,NCc1ccc(-c2cc3c(c(S(=O)(=O)Nc4ccsc4C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)c2)OCC3)cc1 +551440,NCc1ccc(-c2cc3c(OCC3)c(S(=O)(=O)Nc3c(C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)scc3)c2)cc1,587.1741,[M+H]+,20.0,test,NCc1ccc(-c2cc3c(c(S(=O)(=O)Nc4ccsc4C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)c2)OCC3)cc1 +551441,CC(C)=CCc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c2c1O[C@H](c1ccc(O)cc1)[C@@H](O)C2=O,517.17154,[M-H]-,20.0,test,CC(C)=CCc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c2c1O[C@H](c1ccc(O)cc1)[C@@H](O)C2=O +551442,CC(C)=CCc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c2c1O[C@H](c1ccc(O)cc1)[C@@H](O)C2=O,517.17154,[M-H]-,20.0,test,CC(C)=CCc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c2c1O[C@H](c1ccc(O)cc1)[C@@H](O)C2=O +551443,CC(C)=CCc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c2c1O[C@H](c1ccc(O)cc1)[C@@H](O)C2=O,517.17154,[M-H]-,60.0,test,CC(C)=CCc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c2c1O[C@H](c1ccc(O)cc1)[C@@H](O)C2=O +551444,CC(C)=CCc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c2c1O[C@H](c1ccc(O)cc1)[C@@H](O)C2=O,517.17154,[M-H]-,30.0,test,CC(C)=CCc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c2c1O[C@H](c1ccc(O)cc1)[C@@H](O)C2=O +551445,CC(C)=CCc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c2c1O[C@H](c1ccc(O)cc1)[C@@H](O)C2=O,517.17154,[M-H]-,20.0,test,CC(C)=CCc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c2c1O[C@H](c1ccc(O)cc1)[C@@H](O)C2=O +551446,CC(C)=CCc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c2c1O[C@H](c1ccc(O)cc1)[C@@H](O)C2=O,563.17701,[M+FA]-,20.0,test,CC(C)=CCc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c2c1O[C@H](c1ccc(O)cc1)[C@@H](O)C2=O +551447,CC(C)=CCc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c2c1O[C@H](c1ccc(O)cc1)[C@@H](O)C2=O,563.17701,[M+FA]-,20.0,test,CC(C)=CCc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c2c1O[C@H](c1ccc(O)cc1)[C@@H](O)C2=O +551448,CC(C)=CCc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c2c1O[C@H](c1ccc(O)cc1)[C@@H](O)C2=O,563.17701,[M+FA]-,60.0,test,CC(C)=CCc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c2c1O[C@H](c1ccc(O)cc1)[C@@H](O)C2=O +551449,CC(C)=CCc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c2c1O[C@H](c1ccc(O)cc1)[C@@H](O)C2=O,563.17701,[M+FA]-,15.0,test,CC(C)=CCc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c2c1O[C@H](c1ccc(O)cc1)[C@@H](O)C2=O +551450,CC(C)=CCc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c2c1O[C@H](c1ccc(O)cc1)[C@@H](O)C2=O,563.17701,[M+FA]-,20.0,test,CC(C)=CCc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c2c1O[C@H](c1ccc(O)cc1)[C@@H](O)C2=O +551451,CC(C)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4cncn4)(c4c(Cl)cc(Cl)cc4)O3)cc2)CC1,532.18767,[M+H]+,20.0,test,CC(C)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4cncn4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1 +551452,CC(C)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4cncn4)(c4c(Cl)cc(Cl)cc4)O3)cc2)CC1,532.18767,[M+H]+,20.0,test,CC(C)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4cncn4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1 +551453,CC(C)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4cncn4)(c4c(Cl)cc(Cl)cc4)O3)cc2)CC1,532.18767,[M+H]+,60.0,test,CC(C)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4cncn4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1 +551454,CC(C)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4cncn4)(c4c(Cl)cc(Cl)cc4)O3)cc2)CC1,532.18767,[M+H]+,20.0,test,CC(C)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4cncn4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1 +551455,CC(C)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4cncn4)(c4c(Cl)cc(Cl)cc4)O3)cc2)CC1,532.18767,[M+H]+,45.0,test,CC(C)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4cncn4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1 +551456,CC(C)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4cncn4)(c4c(Cl)cc(Cl)cc4)O3)cc2)CC1,532.18767,[M+H]+,60.0,test,CC(C)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4cncn4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1 +551457,CC(C)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4cncn4)(c4c(Cl)cc(Cl)cc4)O3)cc2)CC1,532.18767,[M+H]+,20.0,test,CC(C)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4cncn4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1 +551458,CC(C)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4cncn4)(c4c(Cl)cc(Cl)cc4)O3)cc2)CC1,532.18767,[M+H]+,45.0,test,CC(C)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4cncn4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1 +551459,CC(C)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4cncn4)(c4c(Cl)cc(Cl)cc4)O3)cc2)CC1,532.18767,[M+H]+,20.0,test,CC(C)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4cncn4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1 +551460,CC(C)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4cncn4)(c4c(Cl)cc(Cl)cc4)O3)cc2)CC1,532.18767,[M+H]+,20.0,test,CC(C)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4cncn4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1 +551461,CC(C)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4cncn4)(c4c(Cl)cc(Cl)cc4)O3)cc2)CC1,532.18767,[M+H]+,60.0,test,CC(C)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4cncn4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1 +551462,CC(C)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4cncn4)(c4c(Cl)cc(Cl)cc4)O3)cc2)CC1,532.18767,[M+H]+,20.0,test,CC(C)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4cncn4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1 +551463,CC(C)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4cncn4)(c4c(Cl)cc(Cl)cc4)O3)cc2)CC1,532.18767,[M+H]+,45.0,test,CC(C)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4cncn4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1 +551464,O=C(Cc1csc(Cc2ccc(F)cc2)n1)NCCCCN1CCN(c2ccccc2)CC1,467.22754,[M+H]+,20.0,test,O=C(Cc1csc(Cc2ccc(F)cc2)n1)NCCCCN1CCN(c2ccccc2)CC1 +551465,O=C(Cc1csc(Cc2ccc(F)cc2)n1)NCCCCN1CCN(c2ccccc2)CC1,467.22754,[M+H]+,20.0,test,O=C(Cc1csc(Cc2ccc(F)cc2)n1)NCCCCN1CCN(c2ccccc2)CC1 +551466,O=C(Cc1csc(Cc2ccc(F)cc2)n1)NCCCCN1CCN(c2ccccc2)CC1,467.22754,[M+H]+,60.0,test,O=C(Cc1csc(Cc2ccc(F)cc2)n1)NCCCCN1CCN(c2ccccc2)CC1 +551467,O=C(Cc1csc(Cc2ccc(F)cc2)n1)NCCCCN1CCN(c2ccccc2)CC1,467.22754,[M+H]+,20.0,test,O=C(Cc1csc(Cc2ccc(F)cc2)n1)NCCCCN1CCN(c2ccccc2)CC1 +551468,O=C(Cc1csc(Cc2ccc(F)cc2)n1)NCCCCN1CCN(c2ccccc2)CC1,467.22754,[M+H]+,45.0,test,O=C(Cc1csc(Cc2ccc(F)cc2)n1)NCCCCN1CCN(c2ccccc2)CC1 +551469,NC(=O)CN1CCCN(C(=O)C2CCC(=O)N(Cc3ccccc3)C2c2ccccc2)CC1,483.21684,[M+Cl]-,20.0,test,NC(=O)CN1CCCN(C(=O)C2CCC(=O)N(Cc3ccccc3)C2c2ccccc2)CC1 +551470,NC(=O)CN1CCCN(C(=O)C2CCC(=O)N(Cc3ccccc3)C2c2ccccc2)CC1,493.24564,[M+FA]-,20.0,test,NC(=O)CN1CCCN(C(=O)C2CCC(=O)N(Cc3ccccc3)C2c2ccccc2)CC1 +551471,NC(=O)CN1CCCN(C(=O)C2CCC(=O)N(Cc3ccccc3)C2c2ccccc2)CC1,493.24564,[M+FA]-,60.0,test,NC(=O)CN1CCCN(C(=O)C2CCC(=O)N(Cc3ccccc3)C2c2ccccc2)CC1 +551472,NC(=O)CN1CCCN(C(=O)C2CCC(=O)N(Cc3ccccc3)C2c2ccccc2)CC1,493.24564,[M+FA]-,15.0,test,NC(=O)CN1CCCN(C(=O)C2CCC(=O)N(Cc3ccccc3)C2c2ccccc2)CC1 +551473,NC(=O)CN1CCCN(C(=O)C2CCC(=O)N(Cc3ccccc3)C2c2ccccc2)CC1,493.24564,[M+FA]-,20.0,test,NC(=O)CN1CCCN(C(=O)C2CCC(=O)N(Cc3ccccc3)C2c2ccccc2)CC1 +551474,NC(=O)CN1CCCN(C(=O)C2CCC(=O)N(Cc3ccccc3)C2c2ccccc2)CC1,493.24564,[M+FA]-,60.0,test,NC(=O)CN1CCCN(C(=O)C2CCC(=O)N(Cc3ccccc3)C2c2ccccc2)CC1 +551475,NC(=O)CN1CCCN(C(=O)C2CCC(=O)N(Cc3ccccc3)C2c2ccccc2)CC1,493.24564,[M+FA]-,15.0,test,NC(=O)CN1CCCN(C(=O)C2CCC(=O)N(Cc3ccccc3)C2c2ccccc2)CC1 +551476,NC(=O)CN1CCCN(C(=O)C2CCC(=O)N(Cc3ccccc3)C2c2ccccc2)CC1,493.24564,[M+FA]-,20.0,test,NC(=O)CN1CCCN(C(=O)C2CCC(=O)N(Cc3ccccc3)C2c2ccccc2)CC1 +551477,CC(NC(=O)N1CC(c2ccccc2)C2COCCC21)c1ccc(NC(=O)NC2CC2)cc1,447.24016,[M-H]-,20.0,test,CC(NC(=O)N1CC(c2ccccc2)C2COCCC21)c1ccc(NC(=O)NC2CC2)cc1 +551478,CC(NC(=O)N1CC(c2ccccc2)C2COCCC21)c1ccc(NC(=O)NC2CC2)cc1,447.24016,[M-H]-,20.0,test,CC(NC(=O)N1CC(c2ccccc2)C2COCCC21)c1ccc(NC(=O)NC2CC2)cc1 +551479,CC(NC(=O)N1CC(c2ccccc2)C2COCCC21)c1ccc(NC(=O)NC2CC2)cc1,447.24016,[M-H]-,60.0,test,CC(NC(=O)N1CC(c2ccccc2)C2COCCC21)c1ccc(NC(=O)NC2CC2)cc1 +551480,CC(NC(=O)N1CC(c2ccccc2)C2COCCC21)c1ccc(NC(=O)NC2CC2)cc1,447.24016,[M-H]-,30.0,test,CC(NC(=O)N1CC(c2ccccc2)C2COCCC21)c1ccc(NC(=O)NC2CC2)cc1 +551481,CC(NC(=O)N1CC(c2ccccc2)C2COCCC21)c1ccc(NC(=O)NC2CC2)cc1,447.24016,[M-H]-,20.0,test,CC(NC(=O)N1CC(c2ccccc2)C2COCCC21)c1ccc(NC(=O)NC2CC2)cc1 +551482,CC(NC(=O)N1CC(c2ccccc2)C2COCCC21)c1ccc(NC(=O)NC2CC2)cc1,483.21684,[M+Cl]-,20.0,test,CC(NC(=O)N1CC(c2ccccc2)C2COCCC21)c1ccc(NC(=O)NC2CC2)cc1 +551483,CC(NC(=O)N1CC(c2ccccc2)C2COCCC21)c1ccc(NC(=O)NC2CC2)cc1,493.24564,[M+FA]-,20.0,test,CC(NC(=O)N1CC(c2ccccc2)C2COCCC21)c1ccc(NC(=O)NC2CC2)cc1 +551484,CC(NC(=O)N1CC(c2ccccc2)C2COCCC21)c1ccc(NC(=O)NC2CC2)cc1,493.24564,[M+FA]-,20.0,test,CC(NC(=O)N1CC(c2ccccc2)C2COCCC21)c1ccc(NC(=O)NC2CC2)cc1 +551485,CC(NC(=O)N1CC(c2ccccc2)C2COCCC21)c1ccc(NC(=O)NC2CC2)cc1,493.24564,[M+FA]-,60.0,test,CC(NC(=O)N1CC(c2ccccc2)C2COCCC21)c1ccc(NC(=O)NC2CC2)cc1 +551486,CC(NC(=O)N1CC(c2ccccc2)C2COCCC21)c1ccc(NC(=O)NC2CC2)cc1,493.24564,[M+FA]-,15.0,test,CC(NC(=O)N1CC(c2ccccc2)C2COCCC21)c1ccc(NC(=O)NC2CC2)cc1 +551487,CC(NC(=O)N1CC(c2ccccc2)C2COCCC21)c1ccc(NC(=O)NC2CC2)cc1,493.24564,[M+FA]-,20.0,test,CC(NC(=O)N1CC(c2ccccc2)C2COCCC21)c1ccc(NC(=O)NC2CC2)cc1 +551488,CC(NC(=O)N1CC(c2ccccc2)C2COCCC21)c1ccc(NC(=O)NC2CC2)cc1,493.24564,[M+FA]-,60.0,test,CC(NC(=O)N1CC(c2ccccc2)C2COCCC21)c1ccc(NC(=O)NC2CC2)cc1 +551489,CC(NC(=O)N1CC(c2ccccc2)C2COCCC21)c1ccc(NC(=O)NC2CC2)cc1,493.24564,[M+FA]-,15.0,test,CC(NC(=O)N1CC(c2ccccc2)C2COCCC21)c1ccc(NC(=O)NC2CC2)cc1 +551490,CC(NC(=O)N1CC(c2ccccc2)C2COCCC21)c1ccc(NC(=O)NC2CC2)cc1,493.24564,[M+FA]-,20.0,test,CC(NC(=O)N1CC(c2ccccc2)C2COCCC21)c1ccc(NC(=O)NC2CC2)cc1 +551491,NC(=O)CN1CCCN(C(=O)C2CCC(=O)N(Cc3ccccc3)C2c2ccccc2)CC1,449.25472,[M+H]+,20.0,test,NC(=O)CN1CCCN(C(=O)C2CCC(=O)N(Cc3ccccc3)C2c2ccccc2)CC1 +551492,NC(=O)CN1CCCN(C(=O)C2CCC(=O)N(Cc3ccccc3)C2c2ccccc2)CC1,449.25472,[M+H]+,20.0,test,NC(=O)CN1CCCN(C(=O)C2CCC(=O)N(Cc3ccccc3)C2c2ccccc2)CC1 +551493,NC(=O)CN1CCCN(C(=O)C2CCC(=O)N(Cc3ccccc3)C2c2ccccc2)CC1,449.25472,[M+H]+,60.0,test,NC(=O)CN1CCCN(C(=O)C2CCC(=O)N(Cc3ccccc3)C2c2ccccc2)CC1 +551494,NC(=O)CN1CCCN(C(=O)C2CCC(=O)N(Cc3ccccc3)C2c2ccccc2)CC1,449.25472,[M+H]+,30.0,test,NC(=O)CN1CCCN(C(=O)C2CCC(=O)N(Cc3ccccc3)C2c2ccccc2)CC1 +551495,NC(=O)CN1CCCN(C(=O)C2CCC(=O)N(Cc3ccccc3)C2c2ccccc2)CC1,449.25472,[M+H]+,20.0,test,NC(=O)CN1CCCN(C(=O)C2CCC(=O)N(Cc3ccccc3)C2c2ccccc2)CC1 +551496,NC(=O)CN1CCCN(C(=O)C2CCC(=O)N(Cc3ccccc3)C2c2ccccc2)CC1,449.25472,[M+H]+,60.0,test,NC(=O)CN1CCCN(C(=O)C2CCC(=O)N(Cc3ccccc3)C2c2ccccc2)CC1 +551497,NC(=O)CN1CCCN(C(=O)C2CCC(=O)N(Cc3ccccc3)C2c2ccccc2)CC1,449.25472,[M+H]+,30.0,test,NC(=O)CN1CCCN(C(=O)C2CCC(=O)N(Cc3ccccc3)C2c2ccccc2)CC1 +551498,NC(=O)CN1CCCN(C(=O)C2CCC(=O)N(Cc3ccccc3)C2c2ccccc2)CC1,449.25472,[M+H]+,20.0,test,NC(=O)CN1CCCN(C(=O)C2CCC(=O)N(Cc3ccccc3)C2c2ccccc2)CC1 +551499,CC(NC(=O)N1CC(c2ccccc2)C2COCCC21)c1ccc(NC(=O)NC2CC2)cc1,449.25472,[M+H]+,20.0,test,CC(NC(=O)N1CC(c2ccccc2)C2COCCC21)c1ccc(NC(=O)NC2CC2)cc1 +551500,CC(NC(=O)N1CC(c2ccccc2)C2COCCC21)c1ccc(NC(=O)NC2CC2)cc1,449.25472,[M+H]+,20.0,test,CC(NC(=O)N1CC(c2ccccc2)C2COCCC21)c1ccc(NC(=O)NC2CC2)cc1 +551501,CC(NC(=O)N1CC(c2ccccc2)C2COCCC21)c1ccc(NC(=O)NC2CC2)cc1,449.25472,[M+H]+,60.0,test,CC(NC(=O)N1CC(c2ccccc2)C2COCCC21)c1ccc(NC(=O)NC2CC2)cc1 +551502,CC(NC(=O)N1CC(c2ccccc2)C2COCCC21)c1ccc(NC(=O)NC2CC2)cc1,449.25472,[M+H]+,15.0,test,CC(NC(=O)N1CC(c2ccccc2)C2COCCC21)c1ccc(NC(=O)NC2CC2)cc1 +551503,CC(NC(=O)N1CC(c2ccccc2)C2COCCC21)c1ccc(NC(=O)NC2CC2)cc1,449.25472,[M+H]+,20.0,test,CC(NC(=O)N1CC(c2ccccc2)C2COCCC21)c1ccc(NC(=O)NC2CC2)cc1 +551504,CC(NC(=O)N1CC(c2ccccc2)C2COCCC21)c1ccc(NC(=O)NC2CC2)cc1,449.25472,[M+H]+,60.0,test,CC(NC(=O)N1CC(c2ccccc2)C2COCCC21)c1ccc(NC(=O)NC2CC2)cc1 +551505,CC(NC(=O)N1CC(c2ccccc2)C2COCCC21)c1ccc(NC(=O)NC2CC2)cc1,449.25472,[M+H]+,15.0,test,CC(NC(=O)N1CC(c2ccccc2)C2COCCC21)c1ccc(NC(=O)NC2CC2)cc1 +551506,CC(NC(=O)N1CC(c2ccccc2)C2COCCC21)c1ccc(NC(=O)NC2CC2)cc1,449.25472,[M+H]+,20.0,test,CC(NC(=O)N1CC(c2ccccc2)C2COCCC21)c1ccc(NC(=O)NC2CC2)cc1 +551507,COc1c(Cn2nc(C)cc2C)cc(/C=N/NC(=O)COc2ccc(C(C)(C)C)cc2)cc1,449.25472,[M+H]+,20.0,test,COc1ccc(/C=N/NC(=O)COc2ccc(C(C)(C)C)cc2)cc1Cn1nc(C)cc1C +551508,COc1c(Cn2nc(C)cc2C)cc(/C=N/NC(=O)COc2ccc(C(C)(C)C)cc2)cc1,449.25472,[M+H]+,20.0,test,COc1ccc(/C=N/NC(=O)COc2ccc(C(C)(C)C)cc2)cc1Cn1nc(C)cc1C +551509,COc1c(Cn2nc(C)cc2C)cc(/C=N/NC(=O)COc2ccc(C(C)(C)C)cc2)cc1,449.25472,[M+H]+,60.0,test,COc1ccc(/C=N/NC(=O)COc2ccc(C(C)(C)C)cc2)cc1Cn1nc(C)cc1C +551510,COc1c(Cn2nc(C)cc2C)cc(/C=N/NC(=O)COc2ccc(C(C)(C)C)cc2)cc1,449.25472,[M+H]+,30.0,test,COc1ccc(/C=N/NC(=O)COc2ccc(C(C)(C)C)cc2)cc1Cn1nc(C)cc1C +551511,COc1c(Cn2nc(C)cc2C)cc(/C=N/NC(=O)COc2ccc(C(C)(C)C)cc2)cc1,449.25472,[M+H]+,20.0,test,COc1ccc(/C=N/NC(=O)COc2ccc(C(C)(C)C)cc2)cc1Cn1nc(C)cc1C +551512,COc1c(Cn2nc(C)cc2C)cc(/C=N/NC(=O)COc2ccc(C(C)(C)C)cc2)cc1,449.25472,[M+H]+,60.0,test,COc1ccc(/C=N/NC(=O)COc2ccc(C(C)(C)C)cc2)cc1Cn1nc(C)cc1C +551513,COc1c(Cn2nc(C)cc2C)cc(/C=N/NC(=O)COc2ccc(C(C)(C)C)cc2)cc1,449.25472,[M+H]+,30.0,test,COc1ccc(/C=N/NC(=O)COc2ccc(C(C)(C)C)cc2)cc1Cn1nc(C)cc1C +551514,COc1c(Cn2nc(C)cc2C)cc(/C=N/NC(=O)COc2ccc(C(C)(C)C)cc2)cc1,449.25472,[M+H]+,20.0,test,COc1ccc(/C=N/NC(=O)COc2ccc(C(C)(C)C)cc2)cc1Cn1nc(C)cc1C +551515,Cc1cccc(N2CCN(C(=O)C3CC(=O)N(c4cccc(NC(=O)C(C)C)c4)C3)CC2)c1,447.24016,[M-H]-,20.0,test,Cc1cccc(N2CCN(C(=O)C3CC(=O)N(c4cccc(NC(=O)C(C)C)c4)C3)CC2)c1 +551516,Cc1cccc(N2CCN(C(=O)C3CC(=O)N(c4cccc(NC(=O)C(C)C)c4)C3)CC2)c1,447.24016,[M-H]-,20.0,test,Cc1cccc(N2CCN(C(=O)C3CC(=O)N(c4cccc(NC(=O)C(C)C)c4)C3)CC2)c1 +551517,Cc1cccc(N2CCN(C(=O)C3CC(=O)N(c4cccc(NC(=O)C(C)C)c4)C3)CC2)c1,447.24016,[M-H]-,60.0,test,Cc1cccc(N2CCN(C(=O)C3CC(=O)N(c4cccc(NC(=O)C(C)C)c4)C3)CC2)c1 +551518,Cc1cccc(N2CCN(C(=O)C3CC(=O)N(c4cccc(NC(=O)C(C)C)c4)C3)CC2)c1,447.24016,[M-H]-,20.0,test,Cc1cccc(N2CCN(C(=O)C3CC(=O)N(c4cccc(NC(=O)C(C)C)c4)C3)CC2)c1 +551519,Cc1cccc(N2CCN(C(=O)C3CC(=O)N(c4cccc(NC(=O)C(C)C)c4)C3)CC2)c1,447.24016,[M-H]-,60.0,test,Cc1cccc(N2CCN(C(=O)C3CC(=O)N(c4cccc(NC(=O)C(C)C)c4)C3)CC2)c1 +551520,Cc1cccc(N2CCN(C(=O)C3CC(=O)N(c4cccc(NC(=O)C(C)C)c4)C3)CC2)c1,483.21684,[M+Cl]-,20.0,test,Cc1cccc(N2CCN(C(=O)C3CC(=O)N(c4cccc(NC(=O)C(C)C)c4)C3)CC2)c1 +551521,Cc1cccc(N2CCN(C(=O)C3CC(=O)N(c4cccc(NC(=O)C(C)C)c4)C3)CC2)c1,483.21684,[M+Cl]-,15.0,test,Cc1cccc(N2CCN(C(=O)C3CC(=O)N(c4cccc(NC(=O)C(C)C)c4)C3)CC2)c1 +551522,Cc1cccc(N2CCN(C(=O)C3CC(=O)N(c4cccc(NC(=O)C(C)C)c4)C3)CC2)c1,493.24564,[M+FA]-,20.0,test,Cc1cccc(N2CCN(C(=O)C3CC(=O)N(c4cccc(NC(=O)C(C)C)c4)C3)CC2)c1 +551523,Cc1cccc(N2CCN(C(=O)C3CC(=O)N(c4cccc(NC(=O)C(C)C)c4)C3)CC2)c1,493.24564,[M+FA]-,20.0,test,Cc1cccc(N2CCN(C(=O)C3CC(=O)N(c4cccc(NC(=O)C(C)C)c4)C3)CC2)c1 +551524,Cc1cccc(N2CCN(C(=O)C3CC(=O)N(c4cccc(NC(=O)C(C)C)c4)C3)CC2)c1,493.24564,[M+FA]-,60.0,test,Cc1cccc(N2CCN(C(=O)C3CC(=O)N(c4cccc(NC(=O)C(C)C)c4)C3)CC2)c1 +551525,Cc1cccc(N2CCN(C(=O)C3CC(=O)N(c4cccc(NC(=O)C(C)C)c4)C3)CC2)c1,493.24564,[M+FA]-,15.0,test,Cc1cccc(N2CCN(C(=O)C3CC(=O)N(c4cccc(NC(=O)C(C)C)c4)C3)CC2)c1 +551526,Cc1cccc(N2CCN(C(=O)C3CC(=O)N(c4cccc(NC(=O)C(C)C)c4)C3)CC2)c1,493.24564,[M+FA]-,20.0,test,Cc1cccc(N2CCN(C(=O)C3CC(=O)N(c4cccc(NC(=O)C(C)C)c4)C3)CC2)c1 +551527,Cc1cccc(N2CCN(C(=O)C3CC(=O)N(c4cccc(NC(=O)C(C)C)c4)C3)CC2)c1,493.24564,[M+FA]-,20.0,test,Cc1cccc(N2CCN(C(=O)C3CC(=O)N(c4cccc(NC(=O)C(C)C)c4)C3)CC2)c1 +551528,Cc1cccc(N2CCN(C(=O)C3CC(=O)N(c4cccc(NC(=O)C(C)C)c4)C3)CC2)c1,493.24564,[M+FA]-,60.0,test,Cc1cccc(N2CCN(C(=O)C3CC(=O)N(c4cccc(NC(=O)C(C)C)c4)C3)CC2)c1 +551529,Cc1cccc(N2CCN(C(=O)C3CC(=O)N(c4cccc(NC(=O)C(C)C)c4)C3)CC2)c1,493.24564,[M+FA]-,15.0,test,Cc1cccc(N2CCN(C(=O)C3CC(=O)N(c4cccc(NC(=O)C(C)C)c4)C3)CC2)c1 +551530,Cc1cccc(N2CCN(C(=O)C3CC(=O)N(c4cccc(NC(=O)C(C)C)c4)C3)CC2)c1,449.25472,[M+H]+,20.0,test,Cc1cccc(N2CCN(C(=O)C3CC(=O)N(c4cccc(NC(=O)C(C)C)c4)C3)CC2)c1 +551531,Cc1cccc(N2CCN(C(=O)C3CC(=O)N(c4cccc(NC(=O)C(C)C)c4)C3)CC2)c1,449.25472,[M+H]+,20.0,test,Cc1cccc(N2CCN(C(=O)C3CC(=O)N(c4cccc(NC(=O)C(C)C)c4)C3)CC2)c1 +551532,Cc1cccc(N2CCN(C(=O)C3CC(=O)N(c4cccc(NC(=O)C(C)C)c4)C3)CC2)c1,449.25472,[M+H]+,60.0,test,Cc1cccc(N2CCN(C(=O)C3CC(=O)N(c4cccc(NC(=O)C(C)C)c4)C3)CC2)c1 +551533,Cc1cccc(N2CCN(C(=O)C3CC(=O)N(c4cccc(NC(=O)C(C)C)c4)C3)CC2)c1,449.25472,[M+H]+,30.0,test,Cc1cccc(N2CCN(C(=O)C3CC(=O)N(c4cccc(NC(=O)C(C)C)c4)C3)CC2)c1 +551534,Cc1cccc(N2CCN(C(=O)C3CC(=O)N(c4cccc(NC(=O)C(C)C)c4)C3)CC2)c1,449.25472,[M+H]+,20.0,test,Cc1cccc(N2CCN(C(=O)C3CC(=O)N(c4cccc(NC(=O)C(C)C)c4)C3)CC2)c1 +551535,Cc1cccc(N2CCN(C(=O)C3CC(=O)N(c4cccc(NC(=O)C(C)C)c4)C3)CC2)c1,449.25472,[M+H]+,20.0,test,Cc1cccc(N2CCN(C(=O)C3CC(=O)N(c4cccc(NC(=O)C(C)C)c4)C3)CC2)c1 +551536,Cc1cccc(N2CCN(C(=O)C3CC(=O)N(c4cccc(NC(=O)C(C)C)c4)C3)CC2)c1,449.25472,[M+H]+,30.0,test,Cc1cccc(N2CCN(C(=O)C3CC(=O)N(c4cccc(NC(=O)C(C)C)c4)C3)CC2)c1 +551537,Cc1cccc(N2CCN(C(=O)C3CC(=O)N(c4cccc(NC(=O)C(C)C)c4)C3)CC2)c1,449.25472,[M+H]+,60.0,test,Cc1cccc(N2CCN(C(=O)C3CC(=O)N(c4cccc(NC(=O)C(C)C)c4)C3)CC2)c1 +551538,CC(C)N(CCCCOCC(=O)NS(C)(=O)=O)c1cnc(-c2ccccc2)c(-c2ccccc2)n1,495.20715,[M-H]-,20.0,test,CC(C)N(CCCCOCC(=O)NS(C)(=O)=O)c1cnc(-c2ccccc2)c(-c2ccccc2)n1 +551539,CC(C)N(CCCCOCC(=O)NS(C)(=O)=O)c1cnc(-c2ccccc2)c(-c2ccccc2)n1,495.20715,[M-H]-,20.0,test,CC(C)N(CCCCOCC(=O)NS(C)(=O)=O)c1cnc(-c2ccccc2)c(-c2ccccc2)n1 +551540,CC(C)N(CCCCOCC(=O)NS(C)(=O)=O)c1cnc(-c2ccccc2)c(-c2ccccc2)n1,495.20715,[M-H]-,60.0,test,CC(C)N(CCCCOCC(=O)NS(C)(=O)=O)c1cnc(-c2ccccc2)c(-c2ccccc2)n1 +551541,CC(C)N(CCCCOCC(=O)NS(C)(=O)=O)c1cnc(-c2ccccc2)c(-c2ccccc2)n1,495.20715,[M-H]-,20.0,test,CC(C)N(CCCCOCC(=O)NS(C)(=O)=O)c1cnc(-c2ccccc2)c(-c2ccccc2)n1 +551542,CC(C)N(CCCCOCC(=O)NS(C)(=O)=O)c1cnc(-c2ccccc2)c(-c2ccccc2)n1,495.20715,[M-H]-,60.0,test,CC(C)N(CCCCOCC(=O)NS(C)(=O)=O)c1cnc(-c2ccccc2)c(-c2ccccc2)n1 +551543,CC(C)N(CCCCOCC(=O)NS(C)(=O)=O)c1cnc(-c2ccccc2)c(-c2ccccc2)n1,495.20715,[M-H]-,20.0,test,CC(C)N(CCCCOCC(=O)NS(C)(=O)=O)c1cnc(-c2ccccc2)c(-c2ccccc2)n1 +551544,CC(C)N(CCCCOCC(=O)NS(C)(=O)=O)c1cnc(-c2ccccc2)c(-c2ccccc2)n1,497.2217,[M+H]+,20.0,test,CC(C)N(CCCCOCC(=O)NS(C)(=O)=O)c1cnc(-c2ccccc2)c(-c2ccccc2)n1 +551545,CC(C)N(CCCCOCC(=O)NS(C)(=O)=O)c1cnc(-c2ccccc2)c(-c2ccccc2)n1,497.2217,[M+H]+,20.0,test,CC(C)N(CCCCOCC(=O)NS(C)(=O)=O)c1cnc(-c2ccccc2)c(-c2ccccc2)n1 +551546,CC(C)N(CCCCOCC(=O)NS(C)(=O)=O)c1cnc(-c2ccccc2)c(-c2ccccc2)n1,497.2217,[M+H]+,60.0,test,CC(C)N(CCCCOCC(=O)NS(C)(=O)=O)c1cnc(-c2ccccc2)c(-c2ccccc2)n1 +551547,CC(C)N(CCCCOCC(=O)NS(C)(=O)=O)c1cnc(-c2ccccc2)c(-c2ccccc2)n1,497.2217,[M+H]+,20.0,test,CC(C)N(CCCCOCC(=O)NS(C)(=O)=O)c1cnc(-c2ccccc2)c(-c2ccccc2)n1 +551548,CC(C)N(CCCCOCC(=O)NS(C)(=O)=O)c1cnc(-c2ccccc2)c(-c2ccccc2)n1,497.2217,[M+H]+,45.0,test,CC(C)N(CCCCOCC(=O)NS(C)(=O)=O)c1cnc(-c2ccccc2)c(-c2ccccc2)n1 +551549,CC(C)N(CCCCOCC(=O)NS(C)(=O)=O)c1cnc(-c2ccccc2)c(-c2ccccc2)n1,497.2217,[M+H]+,60.0,test,CC(C)N(CCCCOCC(=O)NS(C)(=O)=O)c1cnc(-c2ccccc2)c(-c2ccccc2)n1 +551550,CC(C)N(CCCCOCC(=O)NS(C)(=O)=O)c1cnc(-c2ccccc2)c(-c2ccccc2)n1,497.2217,[M+H]+,20.0,test,CC(C)N(CCCCOCC(=O)NS(C)(=O)=O)c1cnc(-c2ccccc2)c(-c2ccccc2)n1 +551551,CC(C)N(CCCCOCC(=O)NS(C)(=O)=O)c1cnc(-c2ccccc2)c(-c2ccccc2)n1,497.2217,[M+H]+,45.0,test,CC(C)N(CCCCOCC(=O)NS(C)(=O)=O)c1cnc(-c2ccccc2)c(-c2ccccc2)n1 +551552,C=CC(=O)N1CCC[C@@H](n2nc(C(=O)Nc3c(C)c(C)c(CC(=O)N(C)C)cc3)c3c(N)ncnc32)C1,503.25246,[M-H]-,20.0,test,C=CC(=O)N1CCC[C@@H](n2nc(C(=O)Nc3ccc(CC(=O)N(C)C)c(C)c3C)c3c(N)ncnc32)C1 +551553,C=CC(=O)N1CCC[C@@H](n2nc(C(=O)Nc3c(C)c(C)c(CC(=O)N(C)C)cc3)c3c(N)ncnc32)C1,503.25246,[M-H]-,20.0,test,C=CC(=O)N1CCC[C@@H](n2nc(C(=O)Nc3ccc(CC(=O)N(C)C)c(C)c3C)c3c(N)ncnc32)C1 +551554,C=CC(=O)N1CCC[C@@H](n2nc(C(=O)Nc3c(C)c(C)c(CC(=O)N(C)C)cc3)c3c(N)ncnc32)C1,503.25246,[M-H]-,60.0,test,C=CC(=O)N1CCC[C@@H](n2nc(C(=O)Nc3ccc(CC(=O)N(C)C)c(C)c3C)c3c(N)ncnc32)C1 +551555,C=CC(=O)N1CCC[C@@H](n2nc(C(=O)Nc3c(C)c(C)c(CC(=O)N(C)C)cc3)c3c(N)ncnc32)C1,503.25246,[M-H]-,20.0,test,C=CC(=O)N1CCC[C@@H](n2nc(C(=O)Nc3ccc(CC(=O)N(C)C)c(C)c3C)c3c(N)ncnc32)C1 +551556,C=CC(=O)N1CCC[C@@H](n2nc(C(=O)Nc3c(C)c(C)c(CC(=O)N(C)C)cc3)c3c(N)ncnc32)C1,503.25246,[M-H]-,45.0,test,C=CC(=O)N1CCC[C@@H](n2nc(C(=O)Nc3ccc(CC(=O)N(C)C)c(C)c3C)c3c(N)ncnc32)C1 +551557,C=CC(=O)N1CCC[C@@H](n2nc(C(=O)Nc3c(C)c(C)c(CC(=O)N(C)C)cc3)c3c(N)ncnc32)C1,505.26701,[M+H]+,20.0,test,C=CC(=O)N1CCC[C@@H](n2nc(C(=O)Nc3ccc(CC(=O)N(C)C)c(C)c3C)c3c(N)ncnc32)C1 +551558,C=CC(=O)N1CCC[C@@H](n2nc(C(=O)Nc3c(C)c(C)c(CC(=O)N(C)C)cc3)c3c(N)ncnc32)C1,505.26701,[M+H]+,20.0,test,C=CC(=O)N1CCC[C@@H](n2nc(C(=O)Nc3ccc(CC(=O)N(C)C)c(C)c3C)c3c(N)ncnc32)C1 +551559,C=CC(=O)N1CCC[C@@H](n2nc(C(=O)Nc3c(C)c(C)c(CC(=O)N(C)C)cc3)c3c(N)ncnc32)C1,505.26701,[M+H]+,60.0,test,C=CC(=O)N1CCC[C@@H](n2nc(C(=O)Nc3ccc(CC(=O)N(C)C)c(C)c3C)c3c(N)ncnc32)C1 +551560,C=CC(=O)N1CCC[C@@H](n2nc(C(=O)Nc3c(C)c(C)c(CC(=O)N(C)C)cc3)c3c(N)ncnc32)C1,505.26701,[M+H]+,20.0,test,C=CC(=O)N1CCC[C@@H](n2nc(C(=O)Nc3ccc(CC(=O)N(C)C)c(C)c3C)c3c(N)ncnc32)C1 +551561,C=CC(=O)N1CCC[C@@H](n2nc(C(=O)Nc3c(C)c(C)c(CC(=O)N(C)C)cc3)c3c(N)ncnc32)C1,505.26701,[M+H]+,45.0,test,C=CC(=O)N1CCC[C@@H](n2nc(C(=O)Nc3ccc(CC(=O)N(C)C)c(C)c3C)c3c(N)ncnc32)C1 +551562,C=CC(=O)N1CCC[C@@H](n2nc(C(=O)Nc3c(C)c(C)c(CC(=O)N(C)C)cc3)c3c(N)ncnc32)C1,505.26701,[M+H]+,60.0,test,C=CC(=O)N1CCC[C@@H](n2nc(C(=O)Nc3ccc(CC(=O)N(C)C)c(C)c3C)c3c(N)ncnc32)C1 +551563,C=CC(=O)N1CCC[C@@H](n2nc(C(=O)Nc3c(C)c(C)c(CC(=O)N(C)C)cc3)c3c(N)ncnc32)C1,505.26701,[M+H]+,20.0,test,C=CC(=O)N1CCC[C@@H](n2nc(C(=O)Nc3ccc(CC(=O)N(C)C)c(C)c3C)c3c(N)ncnc32)C1 +551564,C=CC(=O)N1CCC[C@@H](n2nc(C(=O)Nc3c(C)c(C)c(CC(=O)N(C)C)cc3)c3c(N)ncnc32)C1,505.26701,[M+H]+,45.0,test,C=CC(=O)N1CCC[C@@H](n2nc(C(=O)Nc3ccc(CC(=O)N(C)C)c(C)c3C)c3c(N)ncnc32)C1 +551565,COc1ccc(C(=O)NCC2(C)CC(NC(=O)c3ccc(OC)cc3)CC(C)(C)C2)cc1,437.24458,[M-H]-,45.0,test,COc1ccc(C(=O)NCC2(C)CC(NC(=O)c3ccc(OC)cc3)CC(C)(C)C2)cc1 +551566,COc1ccc(C(=O)NCC2(C)CC(NC(=O)c3ccc(OC)cc3)CC(C)(C)C2)cc1,437.24458,[M-H]-,45.0,test,COc1ccc(C(=O)NCC2(C)CC(NC(=O)c3ccc(OC)cc3)CC(C)(C)C2)cc1 +551567,COc1ccc(C(=O)NCC2(C)CC(NC(=O)c3ccc(OC)cc3)CC(C)(C)C2)cc1,437.24458,[M-H]-,20.0,test,COc1ccc(C(=O)NCC2(C)CC(NC(=O)c3ccc(OC)cc3)CC(C)(C)C2)cc1 +551568,COc1ccc(C(=O)NCC2(C)CC(NC(=O)c3ccc(OC)cc3)CC(C)(C)C2)cc1,437.24458,[M-H]-,60.0,test,COc1ccc(C(=O)NCC2(C)CC(NC(=O)c3ccc(OC)cc3)CC(C)(C)C2)cc1 +551569,COc1ccc(C(=O)NCC2(C)CC(NC(=O)c3ccc(OC)cc3)CC(C)(C)C2)cc1,437.24458,[M-H]-,45.0,test,COc1ccc(C(=O)NCC2(C)CC(NC(=O)c3ccc(OC)cc3)CC(C)(C)C2)cc1 +551570,COc1ccc(C(=O)NCC2(C)CC(NC(=O)c3ccc(OC)cc3)CC(C)(C)C2)cc1,483.25006,[M+FA]-,20.0,test,COc1ccc(C(=O)NCC2(C)CC(NC(=O)c3ccc(OC)cc3)CC(C)(C)C2)cc1 +551571,COc1ccc(C(=O)NCC2(C)CC(NC(=O)c3ccc(OC)cc3)CC(C)(C)C2)cc1,483.25006,[M+FA]-,20.0,test,COc1ccc(C(=O)NCC2(C)CC(NC(=O)c3ccc(OC)cc3)CC(C)(C)C2)cc1 +551572,COc1ccc(C(=O)NCC2(C)CC(NC(=O)c3ccc(OC)cc3)CC(C)(C)C2)cc1,483.25006,[M+FA]-,60.0,test,COc1ccc(C(=O)NCC2(C)CC(NC(=O)c3ccc(OC)cc3)CC(C)(C)C2)cc1 +551573,COc1ccc(C(=O)NCC2(C)CC(NC(=O)c3ccc(OC)cc3)CC(C)(C)C2)cc1,483.25006,[M+FA]-,15.0,test,COc1ccc(C(=O)NCC2(C)CC(NC(=O)c3ccc(OC)cc3)CC(C)(C)C2)cc1 +551574,COc1ccc(C(=O)NCC2(C)CC(NC(=O)c3ccc(OC)cc3)CC(C)(C)C2)cc1,483.25006,[M+FA]-,20.0,test,COc1ccc(C(=O)NCC2(C)CC(NC(=O)c3ccc(OC)cc3)CC(C)(C)C2)cc1 +551575,COc1ccc(C(=O)NCC2(C)CC(NC(=O)c3ccc(OC)cc3)CC(C)(C)C2)cc1,483.25006,[M+FA]-,60.0,test,COc1ccc(C(=O)NCC2(C)CC(NC(=O)c3ccc(OC)cc3)CC(C)(C)C2)cc1 +551576,COc1ccc(C(=O)NCC2(C)CC(NC(=O)c3ccc(OC)cc3)CC(C)(C)C2)cc1,483.25006,[M+FA]-,15.0,test,COc1ccc(C(=O)NCC2(C)CC(NC(=O)c3ccc(OC)cc3)CC(C)(C)C2)cc1 +551577,COc1ccc(C(=O)NCC2(C)CC(NC(=O)c3ccc(OC)cc3)CC(C)(C)C2)cc1,483.25006,[M+FA]-,20.0,test,COc1ccc(C(=O)NCC2(C)CC(NC(=O)c3ccc(OC)cc3)CC(C)(C)C2)cc1 +551578,Cc1cc(OCC(=O)NC2CCCCC2NC(=O)COc2c(C)ccc(C)c2)c(C)cc1,437.24458,[M-H]-,20.0,test,Cc1ccc(C)c(OCC(=O)NC2CCCCC2NC(=O)COc2cc(C)ccc2C)c1 +551579,Cc1cc(OCC(=O)NC2CCCCC2NC(=O)COc2c(C)ccc(C)c2)c(C)cc1,437.24458,[M-H]-,20.0,test,Cc1ccc(C)c(OCC(=O)NC2CCCCC2NC(=O)COc2cc(C)ccc2C)c1 +551580,Cc1cc(OCC(=O)NC2CCCCC2NC(=O)COc2c(C)ccc(C)c2)c(C)cc1,437.24458,[M-H]-,60.0,test,Cc1ccc(C)c(OCC(=O)NC2CCCCC2NC(=O)COc2cc(C)ccc2C)c1 +551581,Cc1cc(OCC(=O)NC2CCCCC2NC(=O)COc2c(C)ccc(C)c2)c(C)cc1,437.24458,[M-H]-,30.0,test,Cc1ccc(C)c(OCC(=O)NC2CCCCC2NC(=O)COc2cc(C)ccc2C)c1 +551582,Cc1cc(OCC(=O)NC2CCCCC2NC(=O)COc2c(C)ccc(C)c2)c(C)cc1,437.24458,[M-H]-,20.0,test,Cc1ccc(C)c(OCC(=O)NC2CCCCC2NC(=O)COc2cc(C)ccc2C)c1 +551583,Cc1cc(OCC(=O)NC2CCCCC2NC(=O)COc2c(C)ccc(C)c2)c(C)cc1,473.22126,[M+Cl]-,20.0,test,Cc1ccc(C)c(OCC(=O)NC2CCCCC2NC(=O)COc2cc(C)ccc2C)c1 +551584,Cc1cc(OCC(=O)NC2CCCCC2NC(=O)COc2c(C)ccc(C)c2)c(C)cc1,473.22126,[M+Cl]-,20.0,test,Cc1ccc(C)c(OCC(=O)NC2CCCCC2NC(=O)COc2cc(C)ccc2C)c1 +551585,Cc1cc(OCC(=O)NC2CCCCC2NC(=O)COc2c(C)ccc(C)c2)c(C)cc1,473.22126,[M+Cl]-,60.0,test,Cc1ccc(C)c(OCC(=O)NC2CCCCC2NC(=O)COc2cc(C)ccc2C)c1 +551586,Cc1cc(OCC(=O)NC2CCCCC2NC(=O)COc2c(C)ccc(C)c2)c(C)cc1,473.22126,[M+Cl]-,15.0,test,Cc1ccc(C)c(OCC(=O)NC2CCCCC2NC(=O)COc2cc(C)ccc2C)c1 +551587,Cc1cc(OCC(=O)NC2CCCCC2NC(=O)COc2c(C)ccc(C)c2)c(C)cc1,473.22126,[M+Cl]-,20.0,test,Cc1ccc(C)c(OCC(=O)NC2CCCCC2NC(=O)COc2cc(C)ccc2C)c1 +551588,Cc1cc(OCC(=O)NC2CCCCC2NC(=O)COc2c(C)ccc(C)c2)c(C)cc1,483.25006,[M+FA]-,20.0,test,Cc1ccc(C)c(OCC(=O)NC2CCCCC2NC(=O)COc2cc(C)ccc2C)c1 +551589,Cc1cc(OCC(=O)NC2CCCCC2NC(=O)COc2c(C)ccc(C)c2)c(C)cc1,483.25006,[M+FA]-,20.0,test,Cc1ccc(C)c(OCC(=O)NC2CCCCC2NC(=O)COc2cc(C)ccc2C)c1 +551590,Cc1cc(OCC(=O)NC2CCCCC2NC(=O)COc2c(C)ccc(C)c2)c(C)cc1,483.25006,[M+FA]-,60.0,test,Cc1ccc(C)c(OCC(=O)NC2CCCCC2NC(=O)COc2cc(C)ccc2C)c1 +551591,Cc1cc(OCC(=O)NC2CCCCC2NC(=O)COc2c(C)ccc(C)c2)c(C)cc1,483.25006,[M+FA]-,15.0,test,Cc1ccc(C)c(OCC(=O)NC2CCCCC2NC(=O)COc2cc(C)ccc2C)c1 +551592,Cc1cc(OCC(=O)NC2CCCCC2NC(=O)COc2c(C)ccc(C)c2)c(C)cc1,483.25006,[M+FA]-,20.0,test,Cc1ccc(C)c(OCC(=O)NC2CCCCC2NC(=O)COc2cc(C)ccc2C)c1 +551593,COc1ccc(C(=O)NCC2(C)CC(NC(=O)c3ccc(OC)cc3)CC(C)(C)C2)cc1,439.25913,[M+H]+,20.0,test,COc1ccc(C(=O)NCC2(C)CC(NC(=O)c3ccc(OC)cc3)CC(C)(C)C2)cc1 +551594,COc1ccc(C(=O)NCC2(C)CC(NC(=O)c3ccc(OC)cc3)CC(C)(C)C2)cc1,439.25913,[M+H]+,20.0,test,COc1ccc(C(=O)NCC2(C)CC(NC(=O)c3ccc(OC)cc3)CC(C)(C)C2)cc1 +551595,COc1ccc(C(=O)NCC2(C)CC(NC(=O)c3ccc(OC)cc3)CC(C)(C)C2)cc1,439.25913,[M+H]+,60.0,test,COc1ccc(C(=O)NCC2(C)CC(NC(=O)c3ccc(OC)cc3)CC(C)(C)C2)cc1 +551596,COc1ccc(C(=O)NCC2(C)CC(NC(=O)c3ccc(OC)cc3)CC(C)(C)C2)cc1,439.25913,[M+H]+,30.0,test,COc1ccc(C(=O)NCC2(C)CC(NC(=O)c3ccc(OC)cc3)CC(C)(C)C2)cc1 +551597,COc1ccc(C(=O)NCC2(C)CC(NC(=O)c3ccc(OC)cc3)CC(C)(C)C2)cc1,439.25913,[M+H]+,20.0,test,COc1ccc(C(=O)NCC2(C)CC(NC(=O)c3ccc(OC)cc3)CC(C)(C)C2)cc1 +551598,COc1ccc(C(=O)NCC2(C)CC(NC(=O)c3ccc(OC)cc3)CC(C)(C)C2)cc1,439.25913,[M+H]+,60.0,test,COc1ccc(C(=O)NCC2(C)CC(NC(=O)c3ccc(OC)cc3)CC(C)(C)C2)cc1 +551599,COc1ccc(C(=O)NCC2(C)CC(NC(=O)c3ccc(OC)cc3)CC(C)(C)C2)cc1,439.25913,[M+H]+,30.0,test,COc1ccc(C(=O)NCC2(C)CC(NC(=O)c3ccc(OC)cc3)CC(C)(C)C2)cc1 +551600,COc1ccc(C(=O)NCC2(C)CC(NC(=O)c3ccc(OC)cc3)CC(C)(C)C2)cc1,439.25913,[M+H]+,20.0,test,COc1ccc(C(=O)NCC2(C)CC(NC(=O)c3ccc(OC)cc3)CC(C)(C)C2)cc1 +551601,Cc1cc(OCC(=O)NC2CCCCC2NC(=O)COc2c(C)ccc(C)c2)c(C)cc1,439.25913,[M+H]+,20.0,test,Cc1ccc(C)c(OCC(=O)NC2CCCCC2NC(=O)COc2cc(C)ccc2C)c1 +551602,Cc1cc(OCC(=O)NC2CCCCC2NC(=O)COc2c(C)ccc(C)c2)c(C)cc1,439.25913,[M+H]+,20.0,test,Cc1ccc(C)c(OCC(=O)NC2CCCCC2NC(=O)COc2cc(C)ccc2C)c1 +551603,Cc1cc(OCC(=O)NC2CCCCC2NC(=O)COc2c(C)ccc(C)c2)c(C)cc1,439.25913,[M+H]+,60.0,test,Cc1ccc(C)c(OCC(=O)NC2CCCCC2NC(=O)COc2cc(C)ccc2C)c1 +551604,Cc1cc(OCC(=O)NC2CCCCC2NC(=O)COc2c(C)ccc(C)c2)c(C)cc1,439.25913,[M+H]+,30.0,test,Cc1ccc(C)c(OCC(=O)NC2CCCCC2NC(=O)COc2cc(C)ccc2C)c1 +551605,Cc1cc(OCC(=O)NC2CCCCC2NC(=O)COc2c(C)ccc(C)c2)c(C)cc1,439.25913,[M+H]+,20.0,test,Cc1ccc(C)c(OCC(=O)NC2CCCCC2NC(=O)COc2cc(C)ccc2C)c1 +551606,COc1c(O)ccc(C(O)C2COC(c3cc(OC)c(OC4OC(CO)C(O)C(O)C4O)cc3)C2CO)c1,537.19775,[M-H]-,20.0,test,COc1cc(C(O)C2COC(c3ccc(OC4OC(CO)C(O)C(O)C4O)c(OC)c3)C2CO)ccc1O +551607,COc1c(O)ccc(C(O)C2COC(c3cc(OC)c(OC4OC(CO)C(O)C(O)C4O)cc3)C2CO)c1,537.19775,[M-H]-,20.0,test,COc1cc(C(O)C2COC(c3ccc(OC4OC(CO)C(O)C(O)C4O)c(OC)c3)C2CO)ccc1O +551608,COc1c(O)ccc(C(O)C2COC(c3cc(OC)c(OC4OC(CO)C(O)C(O)C4O)cc3)C2CO)c1,537.19775,[M-H]-,60.0,test,COc1cc(C(O)C2COC(c3ccc(OC4OC(CO)C(O)C(O)C4O)c(OC)c3)C2CO)ccc1O +551609,COc1c(O)ccc(C(O)C2COC(c3cc(OC)c(OC4OC(CO)C(O)C(O)C4O)cc3)C2CO)c1,537.19775,[M-H]-,15.0,test,COc1cc(C(O)C2COC(c3ccc(OC4OC(CO)C(O)C(O)C4O)c(OC)c3)C2CO)ccc1O +551610,COc1c(O)ccc(C(O)C2COC(c3cc(OC)c(OC4OC(CO)C(O)C(O)C4O)cc3)C2CO)c1,537.19775,[M-H]-,20.0,test,COc1cc(C(O)C2COC(c3ccc(OC4OC(CO)C(O)C(O)C4O)c(OC)c3)C2CO)ccc1O +551611,COc1c(O)ccc(C(O)C2COC(c3cc(OC)c(OC4OC(CO)C(O)C(O)C4O)cc3)C2CO)c1,583.20323,[M+FA]-,20.0,test,COc1cc(C(O)C2COC(c3ccc(OC4OC(CO)C(O)C(O)C4O)c(OC)c3)C2CO)ccc1O +551612,COc1c(O)ccc(C(O)C2COC(c3cc(OC)c(OC4OC(CO)C(O)C(O)C4O)cc3)C2CO)c1,583.20323,[M+FA]-,20.0,test,COc1cc(C(O)C2COC(c3ccc(OC4OC(CO)C(O)C(O)C4O)c(OC)c3)C2CO)ccc1O +551613,COc1c(O)ccc(C(O)C2COC(c3cc(OC)c(OC4OC(CO)C(O)C(O)C4O)cc3)C2CO)c1,583.20323,[M+FA]-,60.0,test,COc1cc(C(O)C2COC(c3ccc(OC4OC(CO)C(O)C(O)C4O)c(OC)c3)C2CO)ccc1O +551614,COc1c(O)ccc(C(O)C2COC(c3cc(OC)c(OC4OC(CO)C(O)C(O)C4O)cc3)C2CO)c1,583.20323,[M+FA]-,15.0,test,COc1cc(C(O)C2COC(c3ccc(OC4OC(CO)C(O)C(O)C4O)c(OC)c3)C2CO)ccc1O +551615,COc1c(O)ccc(C(O)C2COC(c3cc(OC)c(OC4OC(CO)C(O)C(O)C4O)cc3)C2CO)c1,583.20323,[M+FA]-,20.0,test,COc1cc(C(O)C2COC(c3ccc(OC4OC(CO)C(O)C(O)C4O)c(OC)c3)C2CO)ccc1O +551616,COc1c(O)cc(C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(CO)Oc2c(OC)cc(/C=C/CO)cc2)cc1,583.20323,[M+FA]-,20.0,test,COc1ccc(C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(CO)Oc2ccc(/C=C/CO)cc2OC)cc1O +551617,COc1c(O)cc(C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(CO)Oc2c(OC)cc(/C=C/CO)cc2)cc1,583.20323,[M+FA]-,20.0,test,COc1ccc(C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(CO)Oc2ccc(/C=C/CO)cc2OC)cc1O +551618,COc1c(O)cc(C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(CO)Oc2c(OC)cc(/C=C/CO)cc2)cc1,583.20323,[M+FA]-,60.0,test,COc1ccc(C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(CO)Oc2ccc(/C=C/CO)cc2OC)cc1O +551619,COc1c(O)cc(C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(CO)Oc2c(OC)cc(/C=C/CO)cc2)cc1,583.20323,[M+FA]-,15.0,test,COc1ccc(C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(CO)Oc2ccc(/C=C/CO)cc2OC)cc1O +551620,COc1c(O)cc(C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(CO)Oc2c(OC)cc(/C=C/CO)cc2)cc1,583.20323,[M+FA]-,20.0,test,COc1ccc(C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(CO)Oc2ccc(/C=C/CO)cc2OC)cc1O +551621,COc1c(O)cc2c(c1)C[C@@](O)(CO)[C@H](CO)[C@H]2c1cc(OC)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,537.19775,[M-H]-,20.0,test,COc1cc2c(cc1O)[C@H](c1ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c1)[C@@H](CO)[C@](O)(CO)C2 +551622,COc1c(O)cc2c(c1)C[C@@](O)(CO)[C@H](CO)[C@H]2c1cc(OC)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,537.19775,[M-H]-,20.0,test,COc1cc2c(cc1O)[C@H](c1ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c1)[C@@H](CO)[C@](O)(CO)C2 +551623,COc1c(O)cc2c(c1)C[C@@](O)(CO)[C@H](CO)[C@H]2c1cc(OC)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,537.19775,[M-H]-,60.0,test,COc1cc2c(cc1O)[C@H](c1ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c1)[C@@H](CO)[C@](O)(CO)C2 +551624,COc1c(O)cc2c(c1)C[C@@](O)(CO)[C@H](CO)[C@H]2c1cc(OC)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,537.19775,[M-H]-,30.0,test,COc1cc2c(cc1O)[C@H](c1ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c1)[C@@H](CO)[C@](O)(CO)C2 +551625,COc1c(O)cc2c(c1)C[C@@](O)(CO)[C@H](CO)[C@H]2c1cc(OC)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,583.20323,[M+FA]-,20.0,test,COc1cc2c(cc1O)[C@H](c1ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c1)[C@@H](CO)[C@](O)(CO)C2 +551626,COc1c(O)cc2c(c1)C[C@@](O)(CO)[C@H](CO)[C@H]2c1cc(OC)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,583.20323,[M+FA]-,20.0,test,COc1cc2c(cc1O)[C@H](c1ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c1)[C@@H](CO)[C@](O)(CO)C2 +551627,COc1c(O)cc2c(c1)C[C@@](O)(CO)[C@H](CO)[C@H]2c1cc(OC)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,583.20323,[M+FA]-,60.0,test,COc1cc2c(cc1O)[C@H](c1ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c1)[C@@H](CO)[C@](O)(CO)C2 +551628,COc1c(O)cc2c(c1)C[C@@](O)(CO)[C@H](CO)[C@H]2c1cc(OC)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,583.20323,[M+FA]-,15.0,test,COc1cc2c(cc1O)[C@H](c1ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c1)[C@@H](CO)[C@](O)(CO)C2 +551629,COc1c(O)cc2c(c1)C[C@@](O)(CO)[C@H](CO)[C@H]2c1cc(OC)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,583.20323,[M+FA]-,20.0,test,COc1cc2c(cc1O)[C@H](c1ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c1)[C@@H](CO)[C@](O)(CO)C2 +551630,COc1c(O)cc2c(c1)C[C@@](O)(CO)[C@H](CO)[C@H]2c1cc(OC)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,583.20323,[M+FA]-,60.0,test,COc1cc2c(cc1O)[C@H](c1ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c1)[C@@H](CO)[C@](O)(CO)C2 +551631,COc1c(O)cc2c(c1)C[C@@](O)(CO)[C@H](CO)[C@H]2c1cc(OC)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,583.20323,[M+FA]-,15.0,test,COc1cc2c(cc1O)[C@H](c1ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c1)[C@@H](CO)[C@](O)(CO)C2 +551632,COc1c(O)cc2c(c1)C[C@@](O)(CO)[C@H](CO)[C@H]2c1cc(OC)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,583.20323,[M+FA]-,20.0,test,COc1cc2c(cc1O)[C@H](c1ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c1)[C@@H](CO)[C@](O)(CO)C2 +551633,COc1c(O)ccc(C[C@@]2(O)CO[C@@H](c3cc(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)[C@H]2CO)c1,583.20323,[M+FA]-,20.0,test,COc1cc(C[C@@]2(O)CO[C@@H](c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c3)[C@H]2CO)ccc1O +551634,COc1c(O)ccc(C[C@@]2(O)CO[C@@H](c3cc(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)[C@H]2CO)c1,583.20323,[M+FA]-,20.0,test,COc1cc(C[C@@]2(O)CO[C@@H](c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c3)[C@H]2CO)ccc1O +551635,COc1c(O)ccc(C[C@@]2(O)CO[C@@H](c3cc(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)[C@H]2CO)c1,583.20323,[M+FA]-,60.0,test,COc1cc(C[C@@]2(O)CO[C@@H](c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c3)[C@H]2CO)ccc1O +551636,COc1c(O)ccc(C[C@@]2(O)CO[C@@H](c3cc(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)[C@H]2CO)c1,583.20323,[M+FA]-,15.0,test,COc1cc(C[C@@]2(O)CO[C@@H](c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c3)[C@H]2CO)ccc1O +551637,COc1c(O)ccc(C[C@@]2(O)CO[C@@H](c3cc(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)[C@H]2CO)c1,583.20323,[M+FA]-,20.0,test,COc1cc(C[C@@]2(O)CO[C@@H](c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c3)[C@H]2CO)ccc1O +551638,COc1c(O)ccc(C[C@@]2(O)CO[C@@H](c3cc(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)[C@H]2CO)c1,583.20323,[M+FA]-,60.0,test,COc1cc(C[C@@]2(O)CO[C@@H](c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c3)[C@H]2CO)ccc1O +551639,COc1c(O)ccc(C[C@@]2(O)CO[C@@H](c3cc(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)[C@H]2CO)c1,583.20323,[M+FA]-,15.0,test,COc1cc(C[C@@]2(O)CO[C@@H](c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c3)[C@H]2CO)ccc1O +551640,COc1c(O)ccc(C[C@@]2(O)CO[C@@H](c3cc(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)[C@H]2CO)c1,583.20323,[M+FA]-,20.0,test,COc1cc(C[C@@]2(O)CO[C@@H](c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c3)[C@H]2CO)ccc1O +551641,COc1c(O)ccc([C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2CO[C@H](c3cc(OC)c(O)cc3)[C@H]2CO)c1,583.20323,[M+FA]-,20.0,test,COc1cc([C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2CO[C@H](c3ccc(O)c(OC)c3)[C@H]2CO)ccc1O +551642,COc1c(O)ccc([C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2CO[C@H](c3cc(OC)c(O)cc3)[C@H]2CO)c1,583.20323,[M+FA]-,20.0,test,COc1cc([C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2CO[C@H](c3ccc(O)c(OC)c3)[C@H]2CO)ccc1O +551643,COc1c(O)ccc([C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2CO[C@H](c3cc(OC)c(O)cc3)[C@H]2CO)c1,583.20323,[M+FA]-,60.0,test,COc1cc([C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2CO[C@H](c3ccc(O)c(OC)c3)[C@H]2CO)ccc1O +551644,COc1c(O)ccc([C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2CO[C@H](c3cc(OC)c(O)cc3)[C@H]2CO)c1,583.20323,[M+FA]-,15.0,test,COc1cc([C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2CO[C@H](c3ccc(O)c(OC)c3)[C@H]2CO)ccc1O +551645,COc1c(O)ccc([C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2CO[C@H](c3cc(OC)c(O)cc3)[C@H]2CO)c1,583.20323,[M+FA]-,20.0,test,COc1cc([C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2CO[C@H](c3ccc(O)c(OC)c3)[C@H]2CO)ccc1O +551646,COc1c(O)cc2CC(O)(CO)C(CO)C(c3cc(OC)c(OC4OC(CO)C(O)C(O)C4O)cc3)c2c1,537.19775,[M-H]-,20.0,test,COc1cc2c(cc1O)CC(O)(CO)C(CO)C2c1ccc(OC2OC(CO)C(O)C(O)C2O)c(OC)c1 +551647,COc1c(O)cc2CC(O)(CO)C(CO)C(c3cc(OC)c(OC4OC(CO)C(O)C(O)C4O)cc3)c2c1,537.19775,[M-H]-,20.0,test,COc1cc2c(cc1O)CC(O)(CO)C(CO)C2c1ccc(OC2OC(CO)C(O)C(O)C2O)c(OC)c1 +551648,COc1c(O)cc2CC(O)(CO)C(CO)C(c3cc(OC)c(OC4OC(CO)C(O)C(O)C4O)cc3)c2c1,537.19775,[M-H]-,60.0,test,COc1cc2c(cc1O)CC(O)(CO)C(CO)C2c1ccc(OC2OC(CO)C(O)C(O)C2O)c(OC)c1 +551649,COc1c(O)cc2CC(O)(CO)C(CO)C(c3cc(OC)c(OC4OC(CO)C(O)C(O)C4O)cc3)c2c1,537.19775,[M-H]-,30.0,test,COc1cc2c(cc1O)CC(O)(CO)C(CO)C2c1ccc(OC2OC(CO)C(O)C(O)C2O)c(OC)c1 +551650,COc1c(O)cc2CC(O)(CO)C(CO)C(c3cc(OC)c(OC4OC(CO)C(O)C(O)C4O)cc3)c2c1,537.19775,[M-H]-,20.0,test,COc1cc2c(cc1O)CC(O)(CO)C(CO)C2c1ccc(OC2OC(CO)C(O)C(O)C2O)c(OC)c1 +551651,COc1c(O)ccc([C@H]2OC[C@](O)(Cc3cc(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)[C@@H]2CO)c1,537.19775,[M-H]-,20.0,test,COc1cc([C@H]2OC[C@](O)(Cc3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c3)[C@@H]2CO)ccc1O +551652,COc1c(O)ccc([C@H]2OC[C@](O)(Cc3cc(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)[C@@H]2CO)c1,537.19775,[M-H]-,20.0,test,COc1cc([C@H]2OC[C@](O)(Cc3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c3)[C@@H]2CO)ccc1O +551653,COc1c(O)ccc([C@H]2OC[C@](O)(Cc3cc(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)[C@@H]2CO)c1,537.19775,[M-H]-,60.0,test,COc1cc([C@H]2OC[C@](O)(Cc3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c3)[C@@H]2CO)ccc1O +551654,COc1c(O)ccc([C@H]2OC[C@](O)(Cc3cc(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)[C@@H]2CO)c1,537.19775,[M-H]-,30.0,test,COc1cc([C@H]2OC[C@](O)(Cc3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c3)[C@@H]2CO)ccc1O +551655,COc1c(O)ccc([C@H]2OC[C@](O)(Cc3cc(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)[C@@H]2CO)c1,537.19775,[M-H]-,20.0,test,COc1cc([C@H]2OC[C@](O)(Cc3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c3)[C@@H]2CO)ccc1O +551656,COc1c(O)cc2CC(O)(CO)C(CO)C(c3cc(OC)c(OC4OC(CO)C(O)C(O)C4O)cc3)c2c1,583.20323,[M+FA]-,20.0,test,COc1cc2c(cc1O)CC(O)(CO)C(CO)C2c1ccc(OC2OC(CO)C(O)C(O)C2O)c(OC)c1 +551657,COc1c(O)cc2CC(O)(CO)C(CO)C(c3cc(OC)c(OC4OC(CO)C(O)C(O)C4O)cc3)c2c1,583.20323,[M+FA]-,20.0,test,COc1cc2c(cc1O)CC(O)(CO)C(CO)C2c1ccc(OC2OC(CO)C(O)C(O)C2O)c(OC)c1 +551658,COc1c(O)cc2CC(O)(CO)C(CO)C(c3cc(OC)c(OC4OC(CO)C(O)C(O)C4O)cc3)c2c1,583.20323,[M+FA]-,60.0,test,COc1cc2c(cc1O)CC(O)(CO)C(CO)C2c1ccc(OC2OC(CO)C(O)C(O)C2O)c(OC)c1 +551659,COc1c(O)cc2CC(O)(CO)C(CO)C(c3cc(OC)c(OC4OC(CO)C(O)C(O)C4O)cc3)c2c1,583.20323,[M+FA]-,15.0,test,COc1cc2c(cc1O)CC(O)(CO)C(CO)C2c1ccc(OC2OC(CO)C(O)C(O)C2O)c(OC)c1 +551660,COc1c(O)cc2CC(O)(CO)C(CO)C(c3cc(OC)c(OC4OC(CO)C(O)C(O)C4O)cc3)c2c1,583.20323,[M+FA]-,20.0,test,COc1cc2c(cc1O)CC(O)(CO)C(CO)C2c1ccc(OC2OC(CO)C(O)C(O)C2O)c(OC)c1 +551661,COc1c(O)cc2CC(O)(CO)C(CO)C(c3cc(OC)c(OC4OC(CO)C(O)C(O)C4O)cc3)c2c1,583.20323,[M+FA]-,60.0,test,COc1cc2c(cc1O)CC(O)(CO)C(CO)C2c1ccc(OC2OC(CO)C(O)C(O)C2O)c(OC)c1 +551662,COc1c(O)cc2CC(O)(CO)C(CO)C(c3cc(OC)c(OC4OC(CO)C(O)C(O)C4O)cc3)c2c1,583.20323,[M+FA]-,15.0,test,COc1cc2c(cc1O)CC(O)(CO)C(CO)C2c1ccc(OC2OC(CO)C(O)C(O)C2O)c(OC)c1 +551663,COc1c(O)cc2CC(O)(CO)C(CO)C(c3cc(OC)c(OC4OC(CO)C(O)C(O)C4O)cc3)c2c1,583.20323,[M+FA]-,20.0,test,COc1cc2c(cc1O)CC(O)(CO)C(CO)C2c1ccc(OC2OC(CO)C(O)C(O)C2O)c(OC)c1 +551664,COc1c(O)ccc([C@H]2OC[C@](O)(Cc3cc(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)[C@@H]2CO)c1,583.20323,[M+FA]-,20.0,test,COc1cc([C@H]2OC[C@](O)(Cc3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c3)[C@@H]2CO)ccc1O +551665,COc1c(O)ccc([C@H]2OC[C@](O)(Cc3cc(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)[C@@H]2CO)c1,583.20323,[M+FA]-,20.0,test,COc1cc([C@H]2OC[C@](O)(Cc3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c3)[C@@H]2CO)ccc1O +551666,COc1c(O)ccc([C@H]2OC[C@](O)(Cc3cc(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)[C@@H]2CO)c1,583.20323,[M+FA]-,60.0,test,COc1cc([C@H]2OC[C@](O)(Cc3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c3)[C@@H]2CO)ccc1O +551667,COc1c(O)ccc([C@H]2OC[C@](O)(Cc3cc(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)[C@@H]2CO)c1,583.20323,[M+FA]-,15.0,test,COc1cc([C@H]2OC[C@](O)(Cc3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c3)[C@@H]2CO)ccc1O +551668,COc1c(O)ccc([C@H]2OC[C@](O)(Cc3cc(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)[C@@H]2CO)c1,583.20323,[M+FA]-,20.0,test,COc1cc([C@H]2OC[C@](O)(Cc3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c3)[C@@H]2CO)ccc1O +551669,COc1c(O)ccc([C@H]2OC[C@](O)(Cc3cc(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)[C@@H]2CO)c1,583.20323,[M+FA]-,60.0,test,COc1cc([C@H]2OC[C@](O)(Cc3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c3)[C@@H]2CO)ccc1O +551670,COc1c(O)ccc([C@H]2OC[C@](O)(Cc3cc(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)[C@@H]2CO)c1,583.20323,[M+FA]-,15.0,test,COc1cc([C@H]2OC[C@](O)(Cc3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c3)[C@@H]2CO)ccc1O +551671,COc1c(O)ccc([C@H]2OC[C@](O)(Cc3cc(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)[C@@H]2CO)c1,583.20323,[M+FA]-,20.0,test,COc1cc([C@H]2OC[C@](O)(Cc3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c3)[C@@H]2CO)ccc1O +551672,COc1c(O)ccc(C(O)C2COC(c3cc(OC)c(OC4OC(CO)C(O)C(O)C4O)cc3)C2CO)c1,556.23885,[M+NH4]+,20.0,test,COc1cc(C(O)C2COC(c3ccc(OC4OC(CO)C(O)C(O)C4O)c(OC)c3)C2CO)ccc1O +551673,COc1c(O)ccc(C(O)C2COC(c3cc(OC)c(OC4OC(CO)C(O)C(O)C4O)cc3)C2CO)c1,556.23885,[M+NH4]+,20.0,test,COc1cc(C(O)C2COC(c3ccc(OC4OC(CO)C(O)C(O)C4O)c(OC)c3)C2CO)ccc1O +551674,COc1c(O)ccc(C(O)C2COC(c3cc(OC)c(OC4OC(CO)C(O)C(O)C4O)cc3)C2CO)c1,556.23885,[M+NH4]+,60.0,test,COc1cc(C(O)C2COC(c3ccc(OC4OC(CO)C(O)C(O)C4O)c(OC)c3)C2CO)ccc1O +551675,COc1c(O)ccc(C(O)C2COC(c3cc(OC)c(OC4OC(CO)C(O)C(O)C4O)cc3)C2CO)c1,556.23885,[M+NH4]+,15.0,test,COc1cc(C(O)C2COC(c3ccc(OC4OC(CO)C(O)C(O)C4O)c(OC)c3)C2CO)ccc1O +551676,COc1c(O)ccc(C(O)C2COC(c3cc(OC)c(OC4OC(CO)C(O)C(O)C4O)cc3)C2CO)c1,556.23885,[M+NH4]+,20.0,test,COc1cc(C(O)C2COC(c3ccc(OC4OC(CO)C(O)C(O)C4O)c(OC)c3)C2CO)ccc1O +551677,COc1c(O)ccc(C(O)C2COC(c3cc(OC)c(OC4OC(CO)C(O)C(O)C4O)cc3)C2CO)c1,556.23885,[M+NH4]+,60.0,test,COc1cc(C(O)C2COC(c3ccc(OC4OC(CO)C(O)C(O)C4O)c(OC)c3)C2CO)ccc1O +551678,COc1c(O)ccc(C(O)C2COC(c3cc(OC)c(OC4OC(CO)C(O)C(O)C4O)cc3)C2CO)c1,556.23885,[M+NH4]+,15.0,test,COc1cc(C(O)C2COC(c3ccc(OC4OC(CO)C(O)C(O)C4O)c(OC)c3)C2CO)ccc1O +551679,COc1c(O)ccc(C(O)C2COC(c3cc(OC)c(OC4OC(CO)C(O)C(O)C4O)cc3)C2CO)c1,556.23885,[M+NH4]+,20.0,test,COc1cc(C(O)C2COC(c3ccc(OC4OC(CO)C(O)C(O)C4O)c(OC)c3)C2CO)ccc1O +551680,COc1c(O)ccc(C[C@@]2(O)CO[C@@H](c3cc(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)[C@H]2CO)c1,556.23885,[M+NH4]+,20.0,test,COc1cc(C[C@@]2(O)CO[C@@H](c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c3)[C@H]2CO)ccc1O +551681,COc1c(O)ccc(C[C@@]2(O)CO[C@@H](c3cc(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)[C@H]2CO)c1,556.23885,[M+NH4]+,20.0,test,COc1cc(C[C@@]2(O)CO[C@@H](c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c3)[C@H]2CO)ccc1O +551682,COc1c(O)ccc(C[C@@]2(O)CO[C@@H](c3cc(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)[C@H]2CO)c1,556.23885,[M+NH4]+,60.0,test,COc1cc(C[C@@]2(O)CO[C@@H](c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c3)[C@H]2CO)ccc1O +551683,COc1c(O)ccc(C[C@@]2(O)CO[C@@H](c3cc(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)[C@H]2CO)c1,556.23885,[M+NH4]+,15.0,test,COc1cc(C[C@@]2(O)CO[C@@H](c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c3)[C@H]2CO)ccc1O +551684,COc1c(O)ccc(C[C@@]2(O)CO[C@@H](c3cc(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)[C@H]2CO)c1,556.23885,[M+NH4]+,20.0,test,COc1cc(C[C@@]2(O)CO[C@@H](c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c3)[C@H]2CO)ccc1O +551685,COc1c(O)ccc(C[C@@]2(O)CO[C@@H](c3cc(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)[C@H]2CO)c1,556.23885,[M+NH4]+,60.0,test,COc1cc(C[C@@]2(O)CO[C@@H](c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c3)[C@H]2CO)ccc1O +551686,COc1c(O)ccc(C[C@@]2(O)CO[C@@H](c3cc(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)[C@H]2CO)c1,556.23885,[M+NH4]+,15.0,test,COc1cc(C[C@@]2(O)CO[C@@H](c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c3)[C@H]2CO)ccc1O +551687,COc1c(O)ccc(C[C@@]2(O)CO[C@@H](c3cc(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)[C@H]2CO)c1,556.23885,[M+NH4]+,20.0,test,COc1cc(C[C@@]2(O)CO[C@@H](c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c3)[C@H]2CO)ccc1O +551688,COc1c(O)cc2c(c1)C[C@@](O)(CO)[C@H](CO)[C@H]2c1cc(OC)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,556.23885,[M+NH4]+,20.0,test,COc1cc2c(cc1O)[C@H](c1ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c1)[C@@H](CO)[C@](O)(CO)C2 +551689,COc1c(O)cc2c(c1)C[C@@](O)(CO)[C@H](CO)[C@H]2c1cc(OC)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,556.23885,[M+NH4]+,20.0,test,COc1cc2c(cc1O)[C@H](c1ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c1)[C@@H](CO)[C@](O)(CO)C2 +551690,COc1c(O)cc2c(c1)C[C@@](O)(CO)[C@H](CO)[C@H]2c1cc(OC)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,556.23885,[M+NH4]+,60.0,test,COc1cc2c(cc1O)[C@H](c1ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c1)[C@@H](CO)[C@](O)(CO)C2 +551691,COc1c(O)cc2c(c1)C[C@@](O)(CO)[C@H](CO)[C@H]2c1cc(OC)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,556.23885,[M+NH4]+,15.0,test,COc1cc2c(cc1O)[C@H](c1ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c1)[C@@H](CO)[C@](O)(CO)C2 +551692,COc1c(O)cc2c(c1)C[C@@](O)(CO)[C@H](CO)[C@H]2c1cc(OC)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,556.23885,[M+NH4]+,20.0,test,COc1cc2c(cc1O)[C@H](c1ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c1)[C@@H](CO)[C@](O)(CO)C2 +551693,COc1c(O)cc2CC(O)(CO)C(CO)C(c3cc(OC)c(OC4OC(CO)C(O)C(O)C4O)cc3)c2c1,556.23885,[M+NH4]+,20.0,test,COc1cc2c(cc1O)CC(O)(CO)C(CO)C2c1ccc(OC2OC(CO)C(O)C(O)C2O)c(OC)c1 +551694,COc1c(O)cc2CC(O)(CO)C(CO)C(c3cc(OC)c(OC4OC(CO)C(O)C(O)C4O)cc3)c2c1,556.23885,[M+NH4]+,20.0,test,COc1cc2c(cc1O)CC(O)(CO)C(CO)C2c1ccc(OC2OC(CO)C(O)C(O)C2O)c(OC)c1 +551695,COc1c(O)cc2CC(O)(CO)C(CO)C(c3cc(OC)c(OC4OC(CO)C(O)C(O)C4O)cc3)c2c1,556.23885,[M+NH4]+,60.0,test,COc1cc2c(cc1O)CC(O)(CO)C(CO)C2c1ccc(OC2OC(CO)C(O)C(O)C2O)c(OC)c1 +551696,COc1c(O)cc2CC(O)(CO)C(CO)C(c3cc(OC)c(OC4OC(CO)C(O)C(O)C4O)cc3)c2c1,556.23885,[M+NH4]+,15.0,test,COc1cc2c(cc1O)CC(O)(CO)C(CO)C2c1ccc(OC2OC(CO)C(O)C(O)C2O)c(OC)c1 +551697,COc1c(O)cc2CC(O)(CO)C(CO)C(c3cc(OC)c(OC4OC(CO)C(O)C(O)C4O)cc3)c2c1,556.23885,[M+NH4]+,20.0,test,COc1cc2c(cc1O)CC(O)(CO)C(CO)C2c1ccc(OC2OC(CO)C(O)C(O)C2O)c(OC)c1 +551698,COc1c(O)cc2CC(O)(CO)C(CO)C(c3cc(OC)c(OC4OC(CO)C(O)C(O)C4O)cc3)c2c1,556.23885,[M+NH4]+,60.0,test,COc1cc2c(cc1O)CC(O)(CO)C(CO)C2c1ccc(OC2OC(CO)C(O)C(O)C2O)c(OC)c1 +551699,COc1c(O)cc2CC(O)(CO)C(CO)C(c3cc(OC)c(OC4OC(CO)C(O)C(O)C4O)cc3)c2c1,556.23885,[M+NH4]+,15.0,test,COc1cc2c(cc1O)CC(O)(CO)C(CO)C2c1ccc(OC2OC(CO)C(O)C(O)C2O)c(OC)c1 +551700,COc1c(O)cc2CC(O)(CO)C(CO)C(c3cc(OC)c(OC4OC(CO)C(O)C(O)C4O)cc3)c2c1,556.23885,[M+NH4]+,20.0,test,COc1cc2c(cc1O)CC(O)(CO)C(CO)C2c1ccc(OC2OC(CO)C(O)C(O)C2O)c(OC)c1 +551701,COc1c(O)ccc([C@H]2OC[C@](O)(Cc3cc(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)[C@@H]2CO)c1,556.23885,[M+NH4]+,20.0,test,COc1cc([C@H]2OC[C@](O)(Cc3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c3)[C@@H]2CO)ccc1O +551702,COc1c(O)ccc([C@H]2OC[C@](O)(Cc3cc(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)[C@@H]2CO)c1,556.23885,[M+NH4]+,20.0,test,COc1cc([C@H]2OC[C@](O)(Cc3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c3)[C@@H]2CO)ccc1O +551703,COc1c(O)ccc([C@H]2OC[C@](O)(Cc3cc(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)[C@@H]2CO)c1,556.23885,[M+NH4]+,60.0,test,COc1cc([C@H]2OC[C@](O)(Cc3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c3)[C@@H]2CO)ccc1O +551704,COc1c(O)ccc([C@H]2OC[C@](O)(Cc3cc(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)[C@@H]2CO)c1,556.23885,[M+NH4]+,15.0,test,COc1cc([C@H]2OC[C@](O)(Cc3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c3)[C@@H]2CO)ccc1O +551705,COc1c(O)ccc([C@H]2OC[C@](O)(Cc3cc(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)[C@@H]2CO)c1,556.23885,[M+NH4]+,20.0,test,COc1cc([C@H]2OC[C@](O)(Cc3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c3)[C@@H]2CO)ccc1O +551706,COc1c(O)ccc([C@H]2OC[C@](O)(Cc3cc(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)[C@@H]2CO)c1,556.23885,[M+NH4]+,60.0,test,COc1cc([C@H]2OC[C@](O)(Cc3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c3)[C@@H]2CO)ccc1O +551707,COc1c(O)ccc([C@H]2OC[C@](O)(Cc3cc(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)[C@@H]2CO)c1,556.23885,[M+NH4]+,15.0,test,COc1cc([C@H]2OC[C@](O)(Cc3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c3)[C@@H]2CO)ccc1O +551708,COc1c(O)ccc([C@H]2OC[C@](O)(Cc3cc(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)[C@@H]2CO)c1,556.23885,[M+NH4]+,20.0,test,COc1cc([C@H]2OC[C@](O)(Cc3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c3)[C@@H]2CO)ccc1O +551709,COc1c(O)cc(C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(CO)Oc2c(OC)cc(/C=C/CO)cc2)cc1,556.23885,[M+NH4]+,20.0,test,COc1ccc(C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(CO)Oc2ccc(/C=C/CO)cc2OC)cc1O +551710,COc1c(O)cc(C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(CO)Oc2c(OC)cc(/C=C/CO)cc2)cc1,556.23885,[M+NH4]+,20.0,test,COc1ccc(C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(CO)Oc2ccc(/C=C/CO)cc2OC)cc1O +551711,COc1c(O)cc(C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(CO)Oc2c(OC)cc(/C=C/CO)cc2)cc1,556.23885,[M+NH4]+,60.0,test,COc1ccc(C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(CO)Oc2ccc(/C=C/CO)cc2OC)cc1O +551712,COc1c(O)cc(C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(CO)Oc2c(OC)cc(/C=C/CO)cc2)cc1,556.23885,[M+NH4]+,15.0,test,COc1ccc(C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(CO)Oc2ccc(/C=C/CO)cc2OC)cc1O +551713,COc1c(O)cc(C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(CO)Oc2c(OC)cc(/C=C/CO)cc2)cc1,556.23885,[M+NH4]+,20.0,test,COc1ccc(C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(CO)Oc2ccc(/C=C/CO)cc2OC)cc1O +551714,Oc1cc2c(c(O)c1)-c1c(O)cc(cc1O)CCCC=CCCCCCCCCC2,409.23843,[M-H]-,20.0,test,Oc1cc(O)c2c(c1)CCCCCCCCCC=CCCCc1cc(O)c-2c(O)c1 +551715,Oc1cc2c(c(O)c1)-c1c(O)cc(cc1O)CCCC=CCCCCCCCCC2,409.23843,[M-H]-,20.0,test,Oc1cc(O)c2c(c1)CCCCCCCCCC=CCCCc1cc(O)c-2c(O)c1 +551716,Oc1cc2c(c(O)c1)-c1c(O)cc(cc1O)CCCC=CCCCCCCCCC2,409.23843,[M-H]-,60.0,test,Oc1cc(O)c2c(c1)CCCCCCCCCC=CCCCc1cc(O)c-2c(O)c1 +551717,Oc1cc2c(c(O)c1)-c1c(O)cc(cc1O)CCCC=CCCCCCCCCC2,409.23843,[M-H]-,20.0,test,Oc1cc(O)c2c(c1)CCCCCCCCCC=CCCCc1cc(O)c-2c(O)c1 +551718,Oc1cc2c(c(O)c1)-c1c(O)cc(cc1O)CCCC=CCCCCCCCCC2,409.23843,[M-H]-,45.0,test,Oc1cc(O)c2c(c1)CCCCCCCCCC=CCCCc1cc(O)c-2c(O)c1 +551719,Oc1cc2c(c(O)c1)-c1c(O)cc(cc1O)CCCC=CCCCCCCCCC2,409.23843,[M-H]-,60.0,test,Oc1cc(O)c2c(c1)CCCCCCCCCC=CCCCc1cc(O)c-2c(O)c1 +551720,Oc1cc2c(c(O)c1)-c1c(O)cc(cc1O)CCCC=CCCCCCCCCC2,409.23843,[M-H]-,20.0,test,Oc1cc(O)c2c(c1)CCCCCCCCCC=CCCCc1cc(O)c-2c(O)c1 +551721,COc1c(OC)cc(CCN(C)CCCN2CCc3cc(OC)c(OC)cc3CC2=O)cc1,457.2697,[M+H]+,20.0,test,COc1ccc(CCN(C)CCCN2CCc3cc(OC)c(OC)cc3CC2=O)cc1OC +551722,COc1c(OC)cc(CCN(C)CCCN2CCc3cc(OC)c(OC)cc3CC2=O)cc1,457.2697,[M+H]+,20.0,test,COc1ccc(CCN(C)CCCN2CCc3cc(OC)c(OC)cc3CC2=O)cc1OC +551723,COc1c(OC)cc(CCN(C)CCCN2CCc3cc(OC)c(OC)cc3CC2=O)cc1,457.2697,[M+H]+,15.0,test,COc1ccc(CCN(C)CCCN2CCc3cc(OC)c(OC)cc3CC2=O)cc1OC +551724,COc1c(OC)cc(CCN(C)CCCN2CCc3cc(OC)c(OC)cc3CC2=O)cc1,457.2697,[M+H]+,60.0,test,COc1ccc(CCN(C)CCCN2CCc3cc(OC)c(OC)cc3CC2=O)cc1OC +551725,COc1c(OC)cc(CCN(C)CCCN2CCc3cc(OC)c(OC)cc3CC2=O)cc1,457.2697,[M+H]+,30.0,test,COc1ccc(CCN(C)CCCN2CCc3cc(OC)c(OC)cc3CC2=O)cc1OC +551726,COc1c(OC)cc(CCN(C)CCCN2CCc3cc(OC)c(OC)cc3CC2=O)cc1,457.2697,[M+H]+,20.0,test,COc1ccc(CCN(C)CCCN2CCc3cc(OC)c(OC)cc3CC2=O)cc1OC +551727,COc1c(OC)cc(CCN(C)CCCN2CCc3cc(OC)c(OC)cc3CC2=O)cc1,457.2697,[M+H]+,60.0,test,COc1ccc(CCN(C)CCCN2CCc3cc(OC)c(OC)cc3CC2=O)cc1OC +551728,COc1c(OC)cc(CCN(C)CCCN2CCc3cc(OC)c(OC)cc3CC2=O)cc1,457.2697,[M+H]+,20.0,test,COc1ccc(CCN(C)CCCN2CCc3cc(OC)c(OC)cc3CC2=O)cc1OC +551729,COc1c(OC)cc(CCN(C)CCCN2CCc3cc(OC)c(OC)cc3CC2=O)cc1,457.2697,[M+H]+,20.0,test,COc1ccc(CCN(C)CCCN2CCc3cc(OC)c(OC)cc3CC2=O)cc1OC +551730,COc1c(OC)cc(CCN(C)CCCN2CCc3cc(OC)c(OC)cc3CC2=O)cc1,457.2697,[M+H]+,20.0,test,COc1ccc(CCN(C)CCCN2CCc3cc(OC)c(OC)cc3CC2=O)cc1OC +551731,COc1c(OC)cc(CCN(C)CCCN2CCc3cc(OC)c(OC)cc3CC2=O)cc1,457.2697,[M+H]+,60.0,test,COc1ccc(CCN(C)CCCN2CCc3cc(OC)c(OC)cc3CC2=O)cc1OC +551732,COc1c(OC)cc(CCN(C)CCCN2CCc3cc(OC)c(OC)cc3CC2=O)cc1,457.2697,[M+H]+,30.0,test,COc1ccc(CCN(C)CCCN2CCc3cc(OC)c(OC)cc3CC2=O)cc1OC +551733,COc1c(OC)cc(CCN(C)CCCN2CCc3cc(OC)c(OC)cc3CC2=O)cc1,457.2697,[M+H]+,20.0,test,COc1ccc(CCN(C)CCCN2CCc3cc(OC)c(OC)cc3CC2=O)cc1OC +551734,COc1c(OC)cc(CCN(C)CCCN2CCc3cc(OC)c(OC)cc3CC2=O)cc1,457.2697,[M+H]+,60.0,test,COc1ccc(CCN(C)CCCN2CCc3cc(OC)c(OC)cc3CC2=O)cc1OC +551735,COc1c(OC)cc(CCN(C)CCCN2CCc3cc(OC)c(OC)cc3CC2=O)cc1,457.2697,[M+H]+,30.0,test,COc1ccc(CCN(C)CCCN2CCc3cc(OC)c(OC)cc3CC2=O)cc1OC +551736,COc1c(OC)cc(CCN(C)CCCN2CCc3cc(OC)c(OC)cc3CC2=O)cc1,457.2697,[M+H]+,20.0,test,COc1ccc(CCN(C)CCCN2CCc3cc(OC)c(OC)cc3CC2=O)cc1OC +551737,CC(=O)OC1C(O)CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C2CCC3C(=O)OC(c4cocc4)CC3(C)C21,585.21888,[M+FA]-,20.0,test,CC(=O)OC1C(O)CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C2CCC3C(=O)OC(c4ccoc4)CC3(C)C21 +551738,CC(=O)OC1C(O)CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C2CCC3C(=O)OC(c4cocc4)CC3(C)C21,585.21888,[M+FA]-,20.0,test,CC(=O)OC1C(O)CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C2CCC3C(=O)OC(c4ccoc4)CC3(C)C21 +551739,CC(=O)OC1C(O)CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C2CCC3C(=O)OC(c4cocc4)CC3(C)C21,585.21888,[M+FA]-,60.0,test,CC(=O)OC1C(O)CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C2CCC3C(=O)OC(c4ccoc4)CC3(C)C21 +551740,CC(=O)OC1C(O)CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C2CCC3C(=O)OC(c4cocc4)CC3(C)C21,585.21888,[M+FA]-,15.0,test,CC(=O)OC1C(O)CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C2CCC3C(=O)OC(c4ccoc4)CC3(C)C21 +551741,CC(=O)OC1C(O)CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C2CCC3C(=O)OC(c4cocc4)CC3(C)C21,585.21888,[M+FA]-,20.0,test,CC(=O)OC1C(O)CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C2CCC3C(=O)OC(c4ccoc4)CC3(C)C21 +551742,COc1c(O)ccc(C(O)C(CO)Oc2c(OC)cc(CCCOC3OC(CO)C(O)C(O)C3O)cc2)c1,539.2134,[M-H]-,20.0,test,COc1cc(C(O)C(CO)Oc2ccc(CCCOC3OC(CO)C(O)C(O)C3O)cc2OC)ccc1O +551743,COc1c(O)ccc(C(O)C(CO)Oc2c(OC)cc(CCCOC3OC(CO)C(O)C(O)C3O)cc2)c1,539.2134,[M-H]-,20.0,test,COc1cc(C(O)C(CO)Oc2ccc(CCCOC3OC(CO)C(O)C(O)C3O)cc2OC)ccc1O +551744,COc1c(O)ccc(C(O)C(CO)Oc2c(OC)cc(CCCOC3OC(CO)C(O)C(O)C3O)cc2)c1,539.2134,[M-H]-,60.0,test,COc1cc(C(O)C(CO)Oc2ccc(CCCOC3OC(CO)C(O)C(O)C3O)cc2OC)ccc1O +551745,COc1c(O)ccc(C(O)C(CO)Oc2c(OC)cc(CCCOC3OC(CO)C(O)C(O)C3O)cc2)c1,539.2134,[M-H]-,30.0,test,COc1cc(C(O)C(CO)Oc2ccc(CCCOC3OC(CO)C(O)C(O)C3O)cc2OC)ccc1O +551746,COc1c(O)ccc(C(O)C(CO)Oc2c(OC)cc(CCCOC3OC(CO)C(O)C(O)C3O)cc2)c1,539.2134,[M-H]-,20.0,test,COc1cc(C(O)C(CO)Oc2ccc(CCCOC3OC(CO)C(O)C(O)C3O)cc2OC)ccc1O +551747,COc1c(O)ccc(C(O)C(CO)Oc2c(OC)cc(CCCOC3OC(CO)C(O)C(O)C3O)cc2)c1,558.2545,[M+NH4]+,20.0,test,COc1cc(C(O)C(CO)Oc2ccc(CCCOC3OC(CO)C(O)C(O)C3O)cc2OC)ccc1O +551748,COc1c(O)ccc(C(O)C(CO)Oc2c(OC)cc(CCCOC3OC(CO)C(O)C(O)C3O)cc2)c1,558.2545,[M+NH4]+,20.0,test,COc1cc(C(O)C(CO)Oc2ccc(CCCOC3OC(CO)C(O)C(O)C3O)cc2OC)ccc1O +551749,COc1c(O)ccc(C(O)C(CO)Oc2c(OC)cc(CCCOC3OC(CO)C(O)C(O)C3O)cc2)c1,558.2545,[M+NH4]+,60.0,test,COc1cc(C(O)C(CO)Oc2ccc(CCCOC3OC(CO)C(O)C(O)C3O)cc2OC)ccc1O +551750,COc1c(O)ccc(C(O)C(CO)Oc2c(OC)cc(CCCOC3OC(CO)C(O)C(O)C3O)cc2)c1,558.2545,[M+NH4]+,15.0,test,COc1cc(C(O)C(CO)Oc2ccc(CCCOC3OC(CO)C(O)C(O)C3O)cc2OC)ccc1O +551751,COc1c(O)ccc(C(O)C(CO)Oc2c(OC)cc(CCCOC3OC(CO)C(O)C(O)C3O)cc2)c1,558.2545,[M+NH4]+,20.0,test,COc1cc(C(O)C(CO)Oc2ccc(CCCOC3OC(CO)C(O)C(O)C3O)cc2OC)ccc1O +551752,CC(=O)OC1C(O)CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C2CCC3C(=O)OC(c4cocc4)CC3(C)C21,558.2545,[M+NH4]+,20.0,test,CC(=O)OC1C(O)CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C2CCC3C(=O)OC(c4ccoc4)CC3(C)C21 +551753,CC(=O)OC1C(O)CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C2CCC3C(=O)OC(c4cocc4)CC3(C)C21,558.2545,[M+NH4]+,20.0,test,CC(=O)OC1C(O)CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C2CCC3C(=O)OC(c4ccoc4)CC3(C)C21 +551754,CC(=O)OC1C(O)CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C2CCC3C(=O)OC(c4cocc4)CC3(C)C21,558.2545,[M+NH4]+,60.0,test,CC(=O)OC1C(O)CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C2CCC3C(=O)OC(c4ccoc4)CC3(C)C21 +551755,CC(=O)OC1C(O)CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C2CCC3C(=O)OC(c4cocc4)CC3(C)C21,558.2545,[M+NH4]+,15.0,test,CC(=O)OC1C(O)CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C2CCC3C(=O)OC(c4ccoc4)CC3(C)C21 +551756,CC(=O)OC1C(O)CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C2CCC3C(=O)OC(c4cocc4)CC3(C)C21,558.2545,[M+NH4]+,20.0,test,CC(=O)OC1C(O)CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C2CCC3C(=O)OC(c4ccoc4)CC3(C)C21 +551757,C=C1[C@@H](O)[C@]2(O)OC[C@]34[C@H]2[C@@]2(C)[C@H](O)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C=C(C)[C@@H]2C[C@H]3OC(=O)[C@H](O)[C@@]14O,571.20323,[M-H]-,20.0,test,C=C1[C@@H](O)[C@]2(O)OC[C@]34[C@H]2[C@@]2(C)[C@H](O)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C=C(C)[C@@H]2C[C@H]3OC(=O)[C@H](O)[C@@]14O +551758,C=C1[C@@H](O)[C@]2(O)OC[C@]34[C@H]2[C@@]2(C)[C@H](O)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C=C(C)[C@@H]2C[C@H]3OC(=O)[C@H](O)[C@@]14O,571.20323,[M-H]-,20.0,test,C=C1[C@@H](O)[C@]2(O)OC[C@]34[C@H]2[C@@]2(C)[C@H](O)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C=C(C)[C@@H]2C[C@H]3OC(=O)[C@H](O)[C@@]14O +551759,C=C1[C@@H](O)[C@]2(O)OC[C@]34[C@H]2[C@@]2(C)[C@H](O)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C=C(C)[C@@H]2C[C@H]3OC(=O)[C@H](O)[C@@]14O,571.20323,[M-H]-,15.0,test,C=C1[C@@H](O)[C@]2(O)OC[C@]34[C@H]2[C@@]2(C)[C@H](O)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C=C(C)[C@@H]2C[C@H]3OC(=O)[C@H](O)[C@@]14O +551760,C=C1[C@@H](O)[C@]2(O)OC[C@]34[C@H]2[C@@]2(C)[C@H](O)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C=C(C)[C@@H]2C[C@H]3OC(=O)[C@H](O)[C@@]14O,571.20323,[M-H]-,60.0,test,C=C1[C@@H](O)[C@]2(O)OC[C@]34[C@H]2[C@@]2(C)[C@H](O)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C=C(C)[C@@H]2C[C@H]3OC(=O)[C@H](O)[C@@]14O +551761,C=C1[C@@H](O)[C@]2(O)OC[C@]34[C@H]2[C@@]2(C)[C@H](O)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C=C(C)[C@@H]2C[C@H]3OC(=O)[C@H](O)[C@@]14O,571.20323,[M-H]-,30.0,test,C=C1[C@@H](O)[C@]2(O)OC[C@]34[C@H]2[C@@]2(C)[C@H](O)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C=C(C)[C@@H]2C[C@H]3OC(=O)[C@H](O)[C@@]14O +551762,C=C1[C@@H](O)[C@]2(O)OC[C@]34[C@H]2[C@@]2(C)[C@H](O)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C=C(C)[C@@H]2C[C@H]3OC(=O)[C@H](O)[C@@]14O,571.20323,[M-H]-,20.0,test,C=C1[C@@H](O)[C@]2(O)OC[C@]34[C@H]2[C@@]2(C)[C@H](O)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C=C(C)[C@@H]2C[C@H]3OC(=O)[C@H](O)[C@@]14O +551763,C=C1[C@@H](O)[C@]2(O)OC[C@]34[C@H]2[C@@]2(C)[C@H](O)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C=C(C)[C@@H]2C[C@H]3OC(=O)[C@H](O)[C@@]14O,571.20323,[M-H]-,60.0,test,C=C1[C@@H](O)[C@]2(O)OC[C@]34[C@H]2[C@@]2(C)[C@H](O)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C=C(C)[C@@H]2C[C@H]3OC(=O)[C@H](O)[C@@]14O +551764,C=C1[C@@H](O)[C@]2(O)OC[C@]34[C@H]2[C@@]2(C)[C@H](O)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C=C(C)[C@@H]2C[C@H]3OC(=O)[C@H](O)[C@@]14O,571.20323,[M-H]-,30.0,test,C=C1[C@@H](O)[C@]2(O)OC[C@]34[C@H]2[C@@]2(C)[C@H](O)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C=C(C)[C@@H]2C[C@H]3OC(=O)[C@H](O)[C@@]14O +551765,C=C1[C@@H](O)[C@]2(O)OC[C@]34[C@H]2[C@@]2(C)[C@H](O)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C=C(C)[C@@H]2C[C@H]3OC(=O)[C@H](O)[C@@]14O,571.20323,[M-H]-,20.0,test,C=C1[C@@H](O)[C@]2(O)OC[C@]34[C@H]2[C@@]2(C)[C@H](O)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C=C(C)[C@@H]2C[C@H]3OC(=O)[C@H](O)[C@@]14O +551766,C=C1[C@@H](O)[C@]2(O)OC[C@]34[C@H]2[C@@]2(C)[C@H](O)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C=C(C)[C@@H]2C[C@H]3OC(=O)[C@H](O)[C@@]14O,607.17991,[M+Cl]-,20.0,test,C=C1[C@@H](O)[C@]2(O)OC[C@]34[C@H]2[C@@]2(C)[C@H](O)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C=C(C)[C@@H]2C[C@H]3OC(=O)[C@H](O)[C@@]14O +551767,C=C1[C@@H](O)[C@]2(O)OC[C@]34[C@H]2[C@@]2(C)[C@H](O)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C=C(C)[C@@H]2C[C@H]3OC(=O)[C@H](O)[C@@]14O,607.17991,[M+Cl]-,20.0,test,C=C1[C@@H](O)[C@]2(O)OC[C@]34[C@H]2[C@@]2(C)[C@H](O)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C=C(C)[C@@H]2C[C@H]3OC(=O)[C@H](O)[C@@]14O +551768,C=C1[C@@H](O)[C@]2(O)OC[C@]34[C@H]2[C@@]2(C)[C@H](O)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C=C(C)[C@@H]2C[C@H]3OC(=O)[C@H](O)[C@@]14O,607.17991,[M+Cl]-,60.0,test,C=C1[C@@H](O)[C@]2(O)OC[C@]34[C@H]2[C@@]2(C)[C@H](O)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C=C(C)[C@@H]2C[C@H]3OC(=O)[C@H](O)[C@@]14O +551769,C=C1[C@@H](O)[C@]2(O)OC[C@]34[C@H]2[C@@]2(C)[C@H](O)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C=C(C)[C@@H]2C[C@H]3OC(=O)[C@H](O)[C@@]14O,607.17991,[M+Cl]-,15.0,test,C=C1[C@@H](O)[C@]2(O)OC[C@]34[C@H]2[C@@]2(C)[C@H](O)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C=C(C)[C@@H]2C[C@H]3OC(=O)[C@H](O)[C@@]14O +551770,C=C1[C@@H](O)[C@]2(O)OC[C@]34[C@H]2[C@@]2(C)[C@H](O)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C=C(C)[C@@H]2C[C@H]3OC(=O)[C@H](O)[C@@]14O,607.17991,[M+Cl]-,20.0,test,C=C1[C@@H](O)[C@]2(O)OC[C@]34[C@H]2[C@@]2(C)[C@H](O)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C=C(C)[C@@H]2C[C@H]3OC(=O)[C@H](O)[C@@]14O +551771,C=C1[C@@H](O)[C@]2(O)OC[C@]34[C@H]2[C@@]2(C)[C@H](O)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C=C(C)[C@@H]2C[C@H]3OC(=O)[C@H](O)[C@@]14O,617.20871,[M+FA]-,20.0,test,C=C1[C@@H](O)[C@]2(O)OC[C@]34[C@H]2[C@@]2(C)[C@H](O)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C=C(C)[C@@H]2C[C@H]3OC(=O)[C@H](O)[C@@]14O +551772,C=C1[C@@H](O)[C@]2(O)OC[C@]34[C@H]2[C@@]2(C)[C@H](O)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C=C(C)[C@@H]2C[C@H]3OC(=O)[C@H](O)[C@@]14O,617.20871,[M+FA]-,20.0,test,C=C1[C@@H](O)[C@]2(O)OC[C@]34[C@H]2[C@@]2(C)[C@H](O)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C=C(C)[C@@H]2C[C@H]3OC(=O)[C@H](O)[C@@]14O +551773,C=C1[C@@H](O)[C@]2(O)OC[C@]34[C@H]2[C@@]2(C)[C@H](O)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C=C(C)[C@@H]2C[C@H]3OC(=O)[C@H](O)[C@@]14O,617.20871,[M+FA]-,60.0,test,C=C1[C@@H](O)[C@]2(O)OC[C@]34[C@H]2[C@@]2(C)[C@H](O)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C=C(C)[C@@H]2C[C@H]3OC(=O)[C@H](O)[C@@]14O +551774,C=C1[C@@H](O)[C@]2(O)OC[C@]34[C@H]2[C@@]2(C)[C@H](O)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C=C(C)[C@@H]2C[C@H]3OC(=O)[C@H](O)[C@@]14O,617.20871,[M+FA]-,15.0,test,C=C1[C@@H](O)[C@]2(O)OC[C@]34[C@H]2[C@@]2(C)[C@H](O)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C=C(C)[C@@H]2C[C@H]3OC(=O)[C@H](O)[C@@]14O +551775,C=C1[C@@H](O)[C@]2(O)OC[C@]34[C@H]2[C@@]2(C)[C@H](O)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C=C(C)[C@@H]2C[C@H]3OC(=O)[C@H](O)[C@@]14O,617.20871,[M+FA]-,20.0,test,C=C1[C@@H](O)[C@]2(O)OC[C@]34[C@H]2[C@@]2(C)[C@H](O)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C=C(C)[C@@H]2C[C@H]3OC(=O)[C@H](O)[C@@]14O +551776,COc1cc2c(c(OC)c1)c(C)c(CC(=O)NCC1(N3CCN(C)CC3)CCCCC1)c(=O)o2,472.2806,[M+H]+,20.0,test,COc1cc(OC)c2c(C)c(CC(=O)NCC3(N4CCN(C)CC4)CCCCC3)c(=O)oc2c1 +551777,COc1cc2c(c(OC)c1)c(C)c(CC(=O)NCC1(N3CCN(C)CC3)CCCCC1)c(=O)o2,472.2806,[M+H]+,20.0,test,COc1cc(OC)c2c(C)c(CC(=O)NCC3(N4CCN(C)CC4)CCCCC3)c(=O)oc2c1 +551778,COc1cc2c(c(OC)c1)c(C)c(CC(=O)NCC1(N3CCN(C)CC3)CCCCC1)c(=O)o2,472.2806,[M+H]+,60.0,test,COc1cc(OC)c2c(C)c(CC(=O)NCC3(N4CCN(C)CC4)CCCCC3)c(=O)oc2c1 +551779,COc1cc2c(c(OC)c1)c(C)c(CC(=O)NCC1(N3CCN(C)CC3)CCCCC1)c(=O)o2,472.2806,[M+H]+,30.0,test,COc1cc(OC)c2c(C)c(CC(=O)NCC3(N4CCN(C)CC4)CCCCC3)c(=O)oc2c1 +551780,COc1cc2c(c(OC)c1)c(C)c(CC(=O)NCC1(N3CCN(C)CC3)CCCCC1)c(=O)o2,472.2806,[M+H]+,20.0,test,COc1cc(OC)c2c(C)c(CC(=O)NCC3(N4CCN(C)CC4)CCCCC3)c(=O)oc2c1 +551781,COc1cc2c(c(OC)c1)c(C)c(CC(=O)NCC1(N3CCN(C)CC3)CCCCC1)c(=O)o2,472.2806,[M+H]+,60.0,test,COc1cc(OC)c2c(C)c(CC(=O)NCC3(N4CCN(C)CC4)CCCCC3)c(=O)oc2c1 +551782,COc1cc2c(c(OC)c1)c(C)c(CC(=O)NCC1(N3CCN(C)CC3)CCCCC1)c(=O)o2,472.2806,[M+H]+,30.0,test,COc1cc(OC)c2c(C)c(CC(=O)NCC3(N4CCN(C)CC4)CCCCC3)c(=O)oc2c1 +551783,COc1cc2c(c(OC)c1)c(C)c(CC(=O)NCC1(N3CCN(C)CC3)CCCCC1)c(=O)o2,472.2806,[M+H]+,20.0,test,COc1cc(OC)c2c(C)c(CC(=O)NCC3(N4CCN(C)CC4)CCCCC3)c(=O)oc2c1 +551784,CCCCCCCCC[n+]1c2cc(N(C)C)ccc2cc2ccc(N(C)C)cc21,392.30602,[M]+,20.0,test,CCCCCCCCC[n+]1c2cc(N(C)C)ccc2cc2ccc(N(C)C)cc21 +551785,CCCCCCCCC[n+]1c2cc(N(C)C)ccc2cc2ccc(N(C)C)cc21,392.30602,[M]+,20.0,test,CCCCCCCCC[n+]1c2cc(N(C)C)ccc2cc2ccc(N(C)C)cc21 +551786,CCCCCCCCC[n+]1c2cc(N(C)C)ccc2cc2ccc(N(C)C)cc21,392.30602,[M]+,60.0,test,CCCCCCCCC[n+]1c2cc(N(C)C)ccc2cc2ccc(N(C)C)cc21 +551787,CCCCCCCCC[n+]1c2cc(N(C)C)ccc2cc2ccc(N(C)C)cc21,392.30602,[M]+,20.0,test,CCCCCCCCC[n+]1c2cc(N(C)C)ccc2cc2ccc(N(C)C)cc21 +551788,CCCCCCCCC[n+]1c2cc(N(C)C)ccc2cc2ccc(N(C)C)cc21,392.30602,[M]+,60.0,test,CCCCCCCCC[n+]1c2cc(N(C)C)ccc2cc2ccc(N(C)C)cc21 +551789,CCCNc1cc(N2CCC(CCC(=O)NCCN3CCc4ccccc4C3)CC2)ncn1,495.30891,[M+FA]-,20.0,test,CCCNc1cc(N2CCC(CCC(=O)NCCN3CCc4ccccc4C3)CC2)ncn1 +551790,CCCNc1cc(N2CCC(CCC(=O)NCCN3CCc4ccccc4C3)CC2)ncn1,495.30891,[M+FA]-,15.0,test,CCCNc1cc(N2CCC(CCC(=O)NCCN3CCc4ccccc4C3)CC2)ncn1 +551791,CCCNc1cc(N2CCC(CCC(=O)NCCN3CCc4ccccc4C3)CC2)ncn1,495.30891,[M+FA]-,15.0,test,CCCNc1cc(N2CCC(CCC(=O)NCCN3CCc4ccccc4C3)CC2)ncn1 +551792,CCCNc1cc(N2CCC(CCC(=O)NCCN3CCc4ccccc4C3)CC2)ncn1,495.30891,[M+FA]-,20.0,test,CCCNc1cc(N2CCC(CCC(=O)NCCN3CCc4ccccc4C3)CC2)ncn1 +551793,CCCNc1cc(N2CCC(CCC(=O)NCCN3CCc4ccccc4C3)CC2)ncn1,495.30891,[M+FA]-,60.0,test,CCCNc1cc(N2CCC(CCC(=O)NCCN3CCc4ccccc4C3)CC2)ncn1 +551794,CCCNc1cc(N2CCC(CCC(=O)NCCN3CCc4ccccc4C3)CC2)ncn1,451.31799,[M+H]+,20.0,test,CCCNc1cc(N2CCC(CCC(=O)NCCN3CCc4ccccc4C3)CC2)ncn1 +551795,CCCNc1cc(N2CCC(CCC(=O)NCCN3CCc4ccccc4C3)CC2)ncn1,451.31799,[M+H]+,20.0,test,CCCNc1cc(N2CCC(CCC(=O)NCCN3CCc4ccccc4C3)CC2)ncn1 +551796,CCCNc1cc(N2CCC(CCC(=O)NCCN3CCc4ccccc4C3)CC2)ncn1,451.31799,[M+H]+,45.0,test,CCCNc1cc(N2CCC(CCC(=O)NCCN3CCc4ccccc4C3)CC2)ncn1 +551797,CCCNc1cc(N2CCC(CCC(=O)NCCN3CCc4ccccc4C3)CC2)ncn1,451.31799,[M+H]+,60.0,test,CCCNc1cc(N2CCC(CCC(=O)NCCN3CCc4ccccc4C3)CC2)ncn1 +551798,CCCNc1cc(N2CCC(CCC(=O)NCCN3CCc4ccccc4C3)CC2)ncn1,451.31799,[M+H]+,20.0,test,CCCNc1cc(N2CCC(CCC(=O)NCCN3CCc4ccccc4C3)CC2)ncn1 +551799,CCCNc1cc(N2CCC(CCC(=O)NCCN3CCc4ccccc4C3)CC2)ncn1,451.31799,[M+H]+,60.0,test,CCCNc1cc(N2CCC(CCC(=O)NCCN3CCc4ccccc4C3)CC2)ncn1 +551800,CCCNc1cc(N2CCC(CCC(=O)NCCN3CCc4ccccc4C3)CC2)ncn1,451.31799,[M+H]+,45.0,test,CCCNc1cc(N2CCC(CCC(=O)NCCN3CCc4ccccc4C3)CC2)ncn1 +551801,CCCNc1cc(N2CCC(CCC(=O)NCCN3CCc4ccccc4C3)CC2)ncn1,451.31799,[M+H]+,20.0,test,CCCNc1cc(N2CCC(CCC(=O)NCCN3CCc4ccccc4C3)CC2)ncn1 +551802,C/C=C1/[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)O[C@@H]3C[C@@H](C(C)CO)[C@H](COC(=O)C[C@H]21)[C@H]3C,587.23453,[M+FA]-,20.0,test,C/C=C1/[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)O[C@@H]3C[C@@H](C(C)CO)[C@H](COC(=O)C[C@H]21)[C@H]3C +551803,C/C=C1/[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)O[C@@H]3C[C@@H](C(C)CO)[C@H](COC(=O)C[C@H]21)[C@H]3C,587.23453,[M+FA]-,20.0,test,C/C=C1/[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)O[C@@H]3C[C@@H](C(C)CO)[C@H](COC(=O)C[C@H]21)[C@H]3C +551804,C/C=C1/[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)O[C@@H]3C[C@@H](C(C)CO)[C@H](COC(=O)C[C@H]21)[C@H]3C,587.23453,[M+FA]-,60.0,test,C/C=C1/[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)O[C@@H]3C[C@@H](C(C)CO)[C@H](COC(=O)C[C@H]21)[C@H]3C +551805,C/C=C1/[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)O[C@@H]3C[C@@H](C(C)CO)[C@H](COC(=O)C[C@H]21)[C@H]3C,587.23453,[M+FA]-,30.0,test,C/C=C1/[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)O[C@@H]3C[C@@H](C(C)CO)[C@H](COC(=O)C[C@H]21)[C@H]3C +551806,C/C=C1/[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)O[C@@H]3C[C@@H](C(C)CO)[C@H](COC(=O)C[C@H]21)[C@H]3C,587.23453,[M+FA]-,20.0,test,C/C=C1/[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)O[C@@H]3C[C@@H](C(C)CO)[C@H](COC(=O)C[C@H]21)[C@H]3C +551807,C/C=C1/[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)O[C@@H]3C[C@@H](C(C)CO)[C@H](COC(=O)C[C@H]21)[C@H]3C,587.23453,[M+FA]-,60.0,test,C/C=C1/[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)O[C@@H]3C[C@@H](C(C)CO)[C@H](COC(=O)C[C@H]21)[C@H]3C +551808,C/C=C1/[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)O[C@@H]3C[C@@H](C(C)CO)[C@H](COC(=O)C[C@H]21)[C@H]3C,587.23453,[M+FA]-,30.0,test,C/C=C1/[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)O[C@@H]3C[C@@H](C(C)CO)[C@H](COC(=O)C[C@H]21)[C@H]3C +551809,C/C=C1/[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)O[C@@H]3C[C@@H](C(C)CO)[C@H](COC(=O)C[C@H]21)[C@H]3C,587.23453,[M+FA]-,20.0,test,C/C=C1/[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)O[C@@H]3C[C@@H](C(C)CO)[C@H](COC(=O)C[C@H]21)[C@H]3C +551810,C/C(=C\CO)CC/C=C(\C)C(=O)O[C@H]1[C@H](OC2OC=C(C(=O)O)C3CCC(C)(O)C23)O[C@H](CO)[C@@H](O)[C@@H]1O,541.22905,[M-H]-,20.0,test,C/C(=C\CO)CC/C=C(\C)C(=O)O[C@H]1[C@H](OC2OC=C(C(=O)O)C3CCC(C)(O)C23)O[C@H](CO)[C@@H](O)[C@@H]1O +551811,C/C(=C\CO)CC/C=C(\C)C(=O)O[C@H]1[C@H](OC2OC=C(C(=O)O)C3CCC(C)(O)C23)O[C@H](CO)[C@@H](O)[C@@H]1O,541.22905,[M-H]-,20.0,test,C/C(=C\CO)CC/C=C(\C)C(=O)O[C@H]1[C@H](OC2OC=C(C(=O)O)C3CCC(C)(O)C23)O[C@H](CO)[C@@H](O)[C@@H]1O +551812,C/C(=C\CO)CC/C=C(\C)C(=O)O[C@H]1[C@H](OC2OC=C(C(=O)O)C3CCC(C)(O)C23)O[C@H](CO)[C@@H](O)[C@@H]1O,541.22905,[M-H]-,60.0,test,C/C(=C\CO)CC/C=C(\C)C(=O)O[C@H]1[C@H](OC2OC=C(C(=O)O)C3CCC(C)(O)C23)O[C@H](CO)[C@@H](O)[C@@H]1O +551813,C/C(=C\CO)CC/C=C(\C)C(=O)O[C@H]1[C@H](OC2OC=C(C(=O)O)C3CCC(C)(O)C23)O[C@H](CO)[C@@H](O)[C@@H]1O,541.22905,[M-H]-,30.0,test,C/C(=C\CO)CC/C=C(\C)C(=O)O[C@H]1[C@H](OC2OC=C(C(=O)O)C3CCC(C)(O)C23)O[C@H](CO)[C@@H](O)[C@@H]1O +551814,C/C(=C\CO)CC/C=C(\C)C(=O)O[C@H]1[C@H](OC2OC=C(C(=O)O)C3CCC(C)(O)C23)O[C@H](CO)[C@@H](O)[C@@H]1O,541.22905,[M-H]-,20.0,test,C/C(=C\CO)CC/C=C(\C)C(=O)O[C@H]1[C@H](OC2OC=C(C(=O)O)C3CCC(C)(O)C23)O[C@H](CO)[C@@H](O)[C@@H]1O +551815,C/C(=C\CO)CC/C=C(\C)C(=O)O[C@H]1[C@H](OC2OC=C(C(=O)O)C3CCC(C)(O)C23)O[C@H](CO)[C@@H](O)[C@@H]1O,541.22905,[M-H]-,60.0,test,C/C(=C\CO)CC/C=C(\C)C(=O)O[C@H]1[C@H](OC2OC=C(C(=O)O)C3CCC(C)(O)C23)O[C@H](CO)[C@@H](O)[C@@H]1O +551816,C/C(=C\CO)CC/C=C(\C)C(=O)O[C@H]1[C@H](OC2OC=C(C(=O)O)C3CCC(C)(O)C23)O[C@H](CO)[C@@H](O)[C@@H]1O,541.22905,[M-H]-,30.0,test,C/C(=C\CO)CC/C=C(\C)C(=O)O[C@H]1[C@H](OC2OC=C(C(=O)O)C3CCC(C)(O)C23)O[C@H](CO)[C@@H](O)[C@@H]1O +551817,C/C(=C\CO)CC/C=C(\C)C(=O)O[C@H]1[C@H](OC2OC=C(C(=O)O)C3CCC(C)(O)C23)O[C@H](CO)[C@@H](O)[C@@H]1O,541.22905,[M-H]-,20.0,test,C/C(=C\CO)CC/C=C(\C)C(=O)O[C@H]1[C@H](OC2OC=C(C(=O)O)C3CCC(C)(O)C23)O[C@H](CO)[C@@H](O)[C@@H]1O +551818,C/C=C1/[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)O[C@@H]3C[C@@H](C(C)CO)[C@H](COC(=O)C[C@H]21)[C@H]3C,560.27015,[M+NH4]+,20.0,test,C/C=C1/[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)O[C@@H]3C[C@@H](C(C)CO)[C@H](COC(=O)C[C@H]21)[C@H]3C +551819,C/C=C1/[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)O[C@@H]3C[C@@H](C(C)CO)[C@H](COC(=O)C[C@H]21)[C@H]3C,560.27015,[M+NH4]+,20.0,test,C/C=C1/[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)O[C@@H]3C[C@@H](C(C)CO)[C@H](COC(=O)C[C@H]21)[C@H]3C +551820,C/C=C1/[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)O[C@@H]3C[C@@H](C(C)CO)[C@H](COC(=O)C[C@H]21)[C@H]3C,560.27015,[M+NH4]+,60.0,test,C/C=C1/[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)O[C@@H]3C[C@@H](C(C)CO)[C@H](COC(=O)C[C@H]21)[C@H]3C +551821,C/C=C1/[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)O[C@@H]3C[C@@H](C(C)CO)[C@H](COC(=O)C[C@H]21)[C@H]3C,560.27015,[M+NH4]+,15.0,test,C/C=C1/[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)O[C@@H]3C[C@@H](C(C)CO)[C@H](COC(=O)C[C@H]21)[C@H]3C +551822,C/C=C1/[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)O[C@@H]3C[C@@H](C(C)CO)[C@H](COC(=O)C[C@H]21)[C@H]3C,560.27015,[M+NH4]+,20.0,test,C/C=C1/[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)O[C@@H]3C[C@@H](C(C)CO)[C@H](COC(=O)C[C@H]21)[C@H]3C +551823,C/C(=C\CO)CC/C=C(\C)C(=O)O[C@H]1[C@H](OC2OC=C(C(=O)O)C3CCC(C)(O)C23)O[C@H](CO)[C@@H](O)[C@@H]1O,543.2436,[M+H]+,20.0,test,C/C(=C\CO)CC/C=C(\C)C(=O)O[C@H]1[C@H](OC2OC=C(C(=O)O)C3CCC(C)(O)C23)O[C@H](CO)[C@@H](O)[C@@H]1O +551824,C/C(=C\CO)CC/C=C(\C)C(=O)O[C@H]1[C@H](OC2OC=C(C(=O)O)C3CCC(C)(O)C23)O[C@H](CO)[C@@H](O)[C@@H]1O,543.2436,[M+H]+,20.0,test,C/C(=C\CO)CC/C=C(\C)C(=O)O[C@H]1[C@H](OC2OC=C(C(=O)O)C3CCC(C)(O)C23)O[C@H](CO)[C@@H](O)[C@@H]1O +551825,C/C(=C\CO)CC/C=C(\C)C(=O)O[C@H]1[C@H](OC2OC=C(C(=O)O)C3CCC(C)(O)C23)O[C@H](CO)[C@@H](O)[C@@H]1O,543.2436,[M+H]+,60.0,test,C/C(=C\CO)CC/C=C(\C)C(=O)O[C@H]1[C@H](OC2OC=C(C(=O)O)C3CCC(C)(O)C23)O[C@H](CO)[C@@H](O)[C@@H]1O +551826,C/C(=C\CO)CC/C=C(\C)C(=O)O[C@H]1[C@H](OC2OC=C(C(=O)O)C3CCC(C)(O)C23)O[C@H](CO)[C@@H](O)[C@@H]1O,543.2436,[M+H]+,30.0,test,C/C(=C\CO)CC/C=C(\C)C(=O)O[C@H]1[C@H](OC2OC=C(C(=O)O)C3CCC(C)(O)C23)O[C@H](CO)[C@@H](O)[C@@H]1O +551827,C/C(=C\CO)CC/C=C(\C)C(=O)O[C@H]1[C@H](OC2OC=C(C(=O)O)C3CCC(C)(O)C23)O[C@H](CO)[C@@H](O)[C@@H]1O,543.2436,[M+H]+,20.0,test,C/C(=C\CO)CC/C=C(\C)C(=O)O[C@H]1[C@H](OC2OC=C(C(=O)O)C3CCC(C)(O)C23)O[C@H](CO)[C@@H](O)[C@@H]1O +551828,C/C(=C\CO)CC/C=C(\C)C(=O)O[C@H]1[C@H](OC2OC=C(C(=O)O)C3CCC(C)(O)C23)O[C@H](CO)[C@@H](O)[C@@H]1O,560.27015,[M+NH4]+,20.0,test,C/C(=C\CO)CC/C=C(\C)C(=O)O[C@H]1[C@H](OC2OC=C(C(=O)O)C3CCC(C)(O)C23)O[C@H](CO)[C@@H](O)[C@@H]1O +551829,C/C(=C\CO)CC/C=C(\C)C(=O)O[C@H]1[C@H](OC2OC=C(C(=O)O)C3CCC(C)(O)C23)O[C@H](CO)[C@@H](O)[C@@H]1O,560.27015,[M+NH4]+,20.0,test,C/C(=C\CO)CC/C=C(\C)C(=O)O[C@H]1[C@H](OC2OC=C(C(=O)O)C3CCC(C)(O)C23)O[C@H](CO)[C@@H](O)[C@@H]1O +551830,C/C(=C\CO)CC/C=C(\C)C(=O)O[C@H]1[C@H](OC2OC=C(C(=O)O)C3CCC(C)(O)C23)O[C@H](CO)[C@@H](O)[C@@H]1O,560.27015,[M+NH4]+,60.0,test,C/C(=C\CO)CC/C=C(\C)C(=O)O[C@H]1[C@H](OC2OC=C(C(=O)O)C3CCC(C)(O)C23)O[C@H](CO)[C@@H](O)[C@@H]1O +551831,C/C(=C\CO)CC/C=C(\C)C(=O)O[C@H]1[C@H](OC2OC=C(C(=O)O)C3CCC(C)(O)C23)O[C@H](CO)[C@@H](O)[C@@H]1O,560.27015,[M+NH4]+,15.0,test,C/C(=C\CO)CC/C=C(\C)C(=O)O[C@H]1[C@H](OC2OC=C(C(=O)O)C3CCC(C)(O)C23)O[C@H](CO)[C@@H](O)[C@@H]1O +551832,C/C(=C\CO)CC/C=C(\C)C(=O)O[C@H]1[C@H](OC2OC=C(C(=O)O)C3CCC(C)(O)C23)O[C@H](CO)[C@@H](O)[C@@H]1O,560.27015,[M+NH4]+,20.0,test,C/C(=C\CO)CC/C=C(\C)C(=O)O[C@H]1[C@H](OC2OC=C(C(=O)O)C3CCC(C)(O)C23)O[C@H](CO)[C@@H](O)[C@@H]1O +551833,C/C(=C\CO)CC/C=C(\C)C(=O)O[C@H]1[C@H](OC2OC=C(C(=O)O)C3CCC(C)(O)C23)O[C@H](CO)[C@@H](O)[C@@H]1O,560.27015,[M+NH4]+,60.0,test,C/C(=C\CO)CC/C=C(\C)C(=O)O[C@H]1[C@H](OC2OC=C(C(=O)O)C3CCC(C)(O)C23)O[C@H](CO)[C@@H](O)[C@@H]1O +551834,C/C(=C\CO)CC/C=C(\C)C(=O)O[C@H]1[C@H](OC2OC=C(C(=O)O)C3CCC(C)(O)C23)O[C@H](CO)[C@@H](O)[C@@H]1O,560.27015,[M+NH4]+,15.0,test,C/C(=C\CO)CC/C=C(\C)C(=O)O[C@H]1[C@H](OC2OC=C(C(=O)O)C3CCC(C)(O)C23)O[C@H](CO)[C@@H](O)[C@@H]1O +551835,C/C(=C\CO)CC/C=C(\C)C(=O)O[C@H]1[C@H](OC2OC=C(C(=O)O)C3CCC(C)(O)C23)O[C@H](CO)[C@@H](O)[C@@H]1O,560.27015,[M+NH4]+,20.0,test,C/C(=C\CO)CC/C=C(\C)C(=O)O[C@H]1[C@H](OC2OC=C(C(=O)O)C3CCC(C)(O)C23)O[C@H](CO)[C@@H](O)[C@@H]1O +551836,CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O,397.27373,[M+H-2H2O]+,20.0,test,CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O +551837,CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O,397.27373,[M+H-2H2O]+,20.0,test,CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O +551838,CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O,397.27373,[M+H-2H2O]+,60.0,test,CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O +551839,CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O,397.27373,[M+H-2H2O]+,15.0,test,CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O +551840,CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O,397.27373,[M+H-2H2O]+,20.0,test,CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O +551841,CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O,415.28429,[M+H-H2O]+,15.0,test,CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O +551842,CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O,415.28429,[M+H-H2O]+,15.0,test,CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O +551843,CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O,415.28429,[M+H-H2O]+,60.0,test,CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O +551844,CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O,415.28429,[M+H-H2O]+,20.0,test,CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O +551845,CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O,415.28429,[M+H-H2O]+,15.0,test,CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O +551846,CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O,433.29485,[M+H]+,20.0,test,CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O +551847,CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O,433.29485,[M+H]+,20.0,test,CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O +551848,CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O,433.29485,[M+H]+,60.0,test,CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O +551849,CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O,433.29485,[M+H]+,15.0,test,CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O +551850,CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O,433.29485,[M+H]+,20.0,test,CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O +551851,CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O,433.29485,[M+H]+,60.0,test,CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O +551852,CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O,433.29485,[M+H]+,15.0,test,CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O +551853,CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O,433.29485,[M+H]+,20.0,test,CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O +551854,CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O,477.28578,[M+FA]-,20.0,test,CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O +551855,CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O,477.28578,[M+FA]-,60.0,test,CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O +551856,CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O,477.28578,[M+FA]-,15.0,test,CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O +551857,CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O,477.28578,[M+FA]-,20.0,test,CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O +551858,CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O,477.28578,[M+FA]-,60.0,test,CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O +551859,CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O,477.28578,[M+FA]-,15.0,test,CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O +551860,CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O,477.28578,[M+FA]-,20.0,test,CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O +551861,CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O,397.27373,[M+H-2H2O]+,20.0,test,CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O +551862,CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O,397.27373,[M+H-2H2O]+,20.0,test,CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O +551863,CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O,397.27373,[M+H-2H2O]+,60.0,test,CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O +551864,CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O,397.27373,[M+H-2H2O]+,15.0,test,CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O +551865,CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O,397.27373,[M+H-2H2O]+,20.0,test,CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O +551866,CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O,415.28429,[M+H-H2O]+,20.0,test,CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O +551867,CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O,415.28429,[M+H-H2O]+,20.0,test,CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O +551868,CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O,415.28429,[M+H-H2O]+,60.0,test,CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O +551869,CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O,415.28429,[M+H-H2O]+,15.0,test,CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O +551870,CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O,415.28429,[M+H-H2O]+,20.0,test,CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O +551871,CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O,433.29485,[M+H]+,20.0,test,CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O +551872,CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O,433.29485,[M+H]+,20.0,test,CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O +551873,CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O,433.29485,[M+H]+,60.0,test,CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O +551874,CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O,433.29485,[M+H]+,15.0,test,CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O +551875,CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O,433.29485,[M+H]+,20.0,test,CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O +551876,CC(C)c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c2CC3(O)CCC(O)C(C)(C)C3CCc2c1,495.25996,[M-H]-,20.0,test,CC(C)c1cc2c(c(O)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC1(O)CCC(O)C(C)(C)C1CC2 +551877,CC(C)c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c2CC3(O)CCC(O)C(C)(C)C3CCc2c1,495.25996,[M-H]-,20.0,test,CC(C)c1cc2c(c(O)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC1(O)CCC(O)C(C)(C)C1CC2 +551878,CC(C)c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c2CC3(O)CCC(O)C(C)(C)C3CCc2c1,495.25996,[M-H]-,60.0,test,CC(C)c1cc2c(c(O)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC1(O)CCC(O)C(C)(C)C1CC2 +551879,CC(C)c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c2CC3(O)CCC(O)C(C)(C)C3CCc2c1,495.25996,[M-H]-,20.0,test,CC(C)c1cc2c(c(O)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC1(O)CCC(O)C(C)(C)C1CC2 +551880,CC(C)c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c2CC3(O)CCC(O)C(C)(C)C3CCc2c1,495.25996,[M-H]-,45.0,test,CC(C)c1cc2c(c(O)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC1(O)CCC(O)C(C)(C)C1CC2 +551881,CC(C)c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c2CC3(O)CCC(O)C(C)(C)C3CCc2c1,514.30106,[M+NH4]+,20.0,test,CC(C)c1cc2c(c(O)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC1(O)CCC(O)C(C)(C)C1CC2 +551882,CC(C)c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c2CC3(O)CCC(O)C(C)(C)C3CCc2c1,514.30106,[M+NH4]+,20.0,test,CC(C)c1cc2c(c(O)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC1(O)CCC(O)C(C)(C)C1CC2 +551883,CC(C)c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c2CC3(O)CCC(O)C(C)(C)C3CCc2c1,514.30106,[M+NH4]+,60.0,test,CC(C)c1cc2c(c(O)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC1(O)CCC(O)C(C)(C)C1CC2 +551884,CC(C)c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c2CC3(O)CCC(O)C(C)(C)C3CCc2c1,514.30106,[M+NH4]+,15.0,test,CC(C)c1cc2c(c(O)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC1(O)CCC(O)C(C)(C)C1CC2 +551885,CC(C)c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c2CC3(O)CCC(O)C(C)(C)C3CCc2c1,514.30106,[M+NH4]+,20.0,test,CC(C)c1cc2c(c(O)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC1(O)CCC(O)C(C)(C)C1CC2 +551886,COc1c(OC)cc(C[N+]2(CCOCCC3CCC4CC3C4(C)C)CCOCC2)c(Br)c1,510.22135,[M]+,20.0,test,COc1cc(Br)c(C[N+]2(CCOCCC3CCC4CC3C4(C)C)CCOCC2)cc1OC +551887,COc1c(OC)cc(C[N+]2(CCOCCC3CCC4CC3C4(C)C)CCOCC2)c(Br)c1,510.22135,[M]+,20.0,test,COc1cc(Br)c(C[N+]2(CCOCCC3CCC4CC3C4(C)C)CCOCC2)cc1OC +551888,COc1c(OC)cc(C[N+]2(CCOCCC3CCC4CC3C4(C)C)CCOCC2)c(Br)c1,510.22135,[M]+,60.0,test,COc1cc(Br)c(C[N+]2(CCOCCC3CCC4CC3C4(C)C)CCOCC2)cc1OC +551889,COc1c(OC)cc(C[N+]2(CCOCCC3CCC4CC3C4(C)C)CCOCC2)c(Br)c1,510.22135,[M]+,30.0,test,COc1cc(Br)c(C[N+]2(CCOCCC3CCC4CC3C4(C)C)CCOCC2)cc1OC +551890,COc1c(OC)cc(C[N+]2(CCOCCC3CCC4CC3C4(C)C)CCOCC2)c(Br)c1,510.22135,[M]+,20.0,test,COc1cc(Br)c(C[N+]2(CCOCCC3CCC4CC3C4(C)C)CCOCC2)cc1OC +551891,COc1c(OC)cc(C[N+]2(CCOCCC3CCC4CC3C4(C)C)CCOCC2)c(Br)c1,510.22135,[M]+,60.0,test,COc1cc(Br)c(C[N+]2(CCOCCC3CCC4CC3C4(C)C)CCOCC2)cc1OC +551892,COc1c(OC)cc(C[N+]2(CCOCCC3CCC4CC3C4(C)C)CCOCC2)c(Br)c1,510.22135,[M]+,30.0,test,COc1cc(Br)c(C[N+]2(CCOCCC3CCC4CC3C4(C)C)CCOCC2)cc1OC +551893,COc1c(OC)cc(C[N+]2(CCOCCC3CCC4CC3C4(C)C)CCOCC2)c(Br)c1,510.22135,[M]+,20.0,test,COc1cc(Br)c(C[N+]2(CCOCCC3CCC4CC3C4(C)C)CCOCC2)cc1OC +551894,COc1c(OC)cc(C[N+]2(CCOCCC3CCC4CC3C4(C)C)CCOCC2)c(Br)c1,510.22135,[M]+,20.0,test,COc1cc(Br)c(C[N+]2(CCOCCC3CCC4CC3C4(C)C)CCOCC2)cc1OC +551895,COc1c(OC)cc(C[N+]2(CCOCCC3CCC4CC3C4(C)C)CCOCC2)c(Br)c1,510.22135,[M]+,20.0,test,COc1cc(Br)c(C[N+]2(CCOCCC3CCC4CC3C4(C)C)CCOCC2)cc1OC +551896,COc1c(OC)cc(C[N+]2(CCOCCC3CCC4CC3C4(C)C)CCOCC2)c(Br)c1,510.22135,[M]+,60.0,test,COc1cc(Br)c(C[N+]2(CCOCCC3CCC4CC3C4(C)C)CCOCC2)cc1OC +551897,COc1c(OC)cc(C[N+]2(CCOCCC3CCC4CC3C4(C)C)CCOCC2)c(Br)c1,510.22135,[M]+,30.0,test,COc1cc(Br)c(C[N+]2(CCOCCC3CCC4CC3C4(C)C)CCOCC2)cc1OC +551898,COc1c(OC)cc(C[N+]2(CCOCCC3CCC4CC3C4(C)C)CCOCC2)c(Br)c1,510.22135,[M]+,20.0,test,COc1cc(Br)c(C[N+]2(CCOCCC3CCC4CC3C4(C)C)CCOCC2)cc1OC +551899,COc1c(OC)cc(C[N+]2(CCOCCC3CCC4CC3C4(C)C)CCOCC2)c(Br)c1,510.22135,[M]+,60.0,test,COc1cc(Br)c(C[N+]2(CCOCCC3CCC4CC3C4(C)C)CCOCC2)cc1OC +551900,COc1c(OC)cc(C[N+]2(CCOCCC3CCC4CC3C4(C)C)CCOCC2)c(Br)c1,510.22135,[M]+,30.0,test,COc1cc(Br)c(C[N+]2(CCOCCC3CCC4CC3C4(C)C)CCOCC2)cc1OC +551901,COc1c(OC)cc(C[N+]2(CCOCCC3CCC4CC3C4(C)C)CCOCC2)c(Br)c1,510.22135,[M]+,20.0,test,COc1cc(Br)c(C[N+]2(CCOCCC3CCC4CC3C4(C)C)CCOCC2)cc1OC +551902,CC1(CCOC2OC(CO)C(O)C(O)C2O)CCC23OC2(C1)C(O)CC1C(C)(C(=O)O)CCCC13C,559.276,[M+FA]-,20.0,test,CC1(CCOC2OC(CO)C(O)C(O)C2O)CCC23OC2(C1)C(O)CC1C(C)(C(=O)O)CCCC13C +551903,CC1(CCOC2OC(CO)C(O)C(O)C2O)CCC23OC2(C1)C(O)CC1C(C)(C(=O)O)CCCC13C,559.276,[M+FA]-,20.0,test,CC1(CCOC2OC(CO)C(O)C(O)C2O)CCC23OC2(C1)C(O)CC1C(C)(C(=O)O)CCCC13C +551904,CC1(CCOC2OC(CO)C(O)C(O)C2O)CCC23OC2(C1)C(O)CC1C(C)(C(=O)O)CCCC13C,559.276,[M+FA]-,60.0,test,CC1(CCOC2OC(CO)C(O)C(O)C2O)CCC23OC2(C1)C(O)CC1C(C)(C(=O)O)CCCC13C +551905,CC1(CCOC2OC(CO)C(O)C(O)C2O)CCC23OC2(C1)C(O)CC1C(C)(C(=O)O)CCCC13C,559.276,[M+FA]-,15.0,test,CC1(CCOC2OC(CO)C(O)C(O)C2O)CCC23OC2(C1)C(O)CC1C(C)(C(=O)O)CCCC13C +551906,CC1(CCOC2OC(CO)C(O)C(O)C2O)CCC23OC2(C1)C(O)CC1C(C)(C(=O)O)CCCC13C,559.276,[M+FA]-,20.0,test,CC1(CCOC2OC(CO)C(O)C(O)C2O)CCC23OC2(C1)C(O)CC1C(C)(C(=O)O)CCCC13C +551907,CC1(CCOC2OC(CO)C(O)C(O)C2O)CCC23OC2(C1)C(O)CC1C(C)(C(=O)O)CCCC13C,532.31162,[M+NH4]+,20.0,test,CC1(CCOC2OC(CO)C(O)C(O)C2O)CCC23OC2(C1)C(O)CC1C(C)(C(=O)O)CCCC13C +551908,CC1(CCOC2OC(CO)C(O)C(O)C2O)CCC23OC2(C1)C(O)CC1C(C)(C(=O)O)CCCC13C,532.31162,[M+NH4]+,20.0,test,CC1(CCOC2OC(CO)C(O)C(O)C2O)CCC23OC2(C1)C(O)CC1C(C)(C(=O)O)CCCC13C +551909,CC1(CCOC2OC(CO)C(O)C(O)C2O)CCC23OC2(C1)C(O)CC1C(C)(C(=O)O)CCCC13C,532.31162,[M+NH4]+,60.0,test,CC1(CCOC2OC(CO)C(O)C(O)C2O)CCC23OC2(C1)C(O)CC1C(C)(C(=O)O)CCCC13C +551910,CC1(CCOC2OC(CO)C(O)C(O)C2O)CCC23OC2(C1)C(O)CC1C(C)(C(=O)O)CCCC13C,532.31162,[M+NH4]+,15.0,test,CC1(CCOC2OC(CO)C(O)C(O)C2O)CCC23OC2(C1)C(O)CC1C(C)(C(=O)O)CCCC13C +551911,CC1(CCOC2OC(CO)C(O)C(O)C2O)CCC23OC2(C1)C(O)CC1C(C)(C(=O)O)CCCC13C,532.31162,[M+NH4]+,20.0,test,CC1(CCOC2OC(CO)C(O)C(O)C2O)CCC23OC2(C1)C(O)CC1C(C)(C(=O)O)CCCC13C +551912,C=C1C2CCC3CC2(CC(O)C2(O)C1CC(OC1OC(CO)C(O)C(O)C1O)C2(C)C)CC3(C)O,543.28109,[M+FA]-,20.0,test,C=C1C2CCC3CC2(CC(O)C2(O)C1CC(OC1OC(CO)C(O)C(O)C1O)C2(C)C)CC3(C)O +551913,C=C1C2CCC3CC2(CC(O)C2(O)C1CC(OC1OC(CO)C(O)C(O)C1O)C2(C)C)CC3(C)O,543.28109,[M+FA]-,20.0,test,C=C1C2CCC3CC2(CC(O)C2(O)C1CC(OC1OC(CO)C(O)C(O)C1O)C2(C)C)CC3(C)O +551914,C=C1C2CCC3CC2(CC(O)C2(O)C1CC(OC1OC(CO)C(O)C(O)C1O)C2(C)C)CC3(C)O,543.28109,[M+FA]-,60.0,test,C=C1C2CCC3CC2(CC(O)C2(O)C1CC(OC1OC(CO)C(O)C(O)C1O)C2(C)C)CC3(C)O +551915,C=C1C2CCC3CC2(CC(O)C2(O)C1CC(OC1OC(CO)C(O)C(O)C1O)C2(C)C)CC3(C)O,543.28109,[M+FA]-,30.0,test,C=C1C2CCC3CC2(CC(O)C2(O)C1CC(OC1OC(CO)C(O)C(O)C1O)C2(C)C)CC3(C)O +551916,C=C1C2CCC3CC2(CC(O)C2(O)C1CC(OC1OC(CO)C(O)C(O)C1O)C2(C)C)CC3(C)O,543.28109,[M+FA]-,20.0,test,C=C1C2CCC3CC2(CC(O)C2(O)C1CC(OC1OC(CO)C(O)C(O)C1O)C2(C)C)CC3(C)O +551917,C=C1C2CCC3CC2(CC(O)C2(O)C1CC(OC1OC(CO)C(O)C(O)C1O)C2(C)C)CC3(C)O,516.31671,[M+NH4]+,20.0,test,C=C1C2CCC3CC2(CC(O)C2(O)C1CC(OC1OC(CO)C(O)C(O)C1O)C2(C)C)CC3(C)O +551918,C=C1C2CCC3CC2(CC(O)C2(O)C1CC(OC1OC(CO)C(O)C(O)C1O)C2(C)C)CC3(C)O,516.31671,[M+NH4]+,20.0,test,C=C1C2CCC3CC2(CC(O)C2(O)C1CC(OC1OC(CO)C(O)C(O)C1O)C2(C)C)CC3(C)O +551919,C=C1C2CCC3CC2(CC(O)C2(O)C1CC(OC1OC(CO)C(O)C(O)C1O)C2(C)C)CC3(C)O,516.31671,[M+NH4]+,60.0,test,C=C1C2CCC3CC2(CC(O)C2(O)C1CC(OC1OC(CO)C(O)C(O)C1O)C2(C)C)CC3(C)O +551920,C=C1C2CCC3CC2(CC(O)C2(O)C1CC(OC1OC(CO)C(O)C(O)C1O)C2(C)C)CC3(C)O,516.31671,[M+NH4]+,15.0,test,C=C1C2CCC3CC2(CC(O)C2(O)C1CC(OC1OC(CO)C(O)C(O)C1O)C2(C)C)CC3(C)O +551921,C=C1C2CCC3CC2(CC(O)C2(O)C1CC(OC1OC(CO)C(O)C(O)C1O)C2(C)C)CC3(C)O,516.31671,[M+NH4]+,20.0,test,C=C1C2CCC3CC2(CC(O)C2(O)C1CC(OC1OC(CO)C(O)C(O)C1O)C2(C)C)CC3(C)O +551922,C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,464.30176,[M-H]-,20.0,test,C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C +551923,C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,464.30176,[M-H]-,20.0,test,C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C +551924,C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,464.30176,[M-H]-,60.0,test,C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C +551925,C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,464.30176,[M-H]-,20.0,test,C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C +551926,C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,464.30176,[M-H]-,60.0,test,C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C +551927,C[C@H](CCC(=O)NCC(=O)O)C1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1[C@H](O)[C@@H]3O,464.30176,[M-H]-,20.0,test,C[C@H](CCC(=O)NCC(=O)O)C1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1[C@H](O)[C@@H]3O +551928,C[C@H](CCC(=O)NCC(=O)O)C1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1[C@H](O)[C@@H]3O,464.30176,[M-H]-,20.0,test,C[C@H](CCC(=O)NCC(=O)O)C1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1[C@H](O)[C@@H]3O +551929,C[C@H](CCC(=O)NCC(=O)O)C1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1[C@H](O)[C@@H]3O,464.30176,[M-H]-,60.0,test,C[C@H](CCC(=O)NCC(=O)O)C1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1[C@H](O)[C@@H]3O +551930,C[C@H](CCC(=O)NCC(=O)O)C1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1[C@H](O)[C@@H]3O,464.30176,[M-H]-,20.0,test,C[C@H](CCC(=O)NCC(=O)O)C1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1[C@H](O)[C@@H]3O +551931,C[C@H](CCC(=O)NCC(=O)O)C1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1[C@H](O)[C@@H]3O,464.30176,[M-H]-,60.0,test,C[C@H](CCC(=O)NCC(=O)O)C1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1[C@H](O)[C@@H]3O +551932,C[C@H](CCC(=O)NCC(=O)O)C1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1[C@H](O)[C@@H]3O,464.30176,[M-H]-,20.0,test,C[C@H](CCC(=O)NCC(=O)O)C1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1[C@H](O)[C@@H]3O +551933,C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,430.29519,[M+H-2H2O]+,20.0,test,C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C +551934,C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,430.29519,[M+H-2H2O]+,20.0,test,C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C +551935,C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,430.29519,[M+H-2H2O]+,60.0,test,C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C +551936,C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,430.29519,[M+H-2H2O]+,20.0,test,C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C +551937,C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,430.29519,[M+H-2H2O]+,60.0,test,C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C +551938,C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,448.30575,[M+H-H2O]+,20.0,test,C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C +551939,C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,448.30575,[M+H-H2O]+,20.0,test,C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C +551940,C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,448.30575,[M+H-H2O]+,60.0,test,C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C +551941,C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,448.30575,[M+H-H2O]+,20.0,test,C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C +551942,C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,448.30575,[M+H-H2O]+,60.0,test,C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C +551943,C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,466.31631,[M+H]+,20.0,test,C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C +551944,C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,466.31631,[M+H]+,20.0,test,C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C +551945,C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,466.31631,[M+H]+,60.0,test,C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C +551946,C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,466.31631,[M+H]+,15.0,test,C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C +551947,C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,466.31631,[M+H]+,20.0,test,C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C +551948,C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,466.31631,[M+H]+,60.0,test,C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C +551949,C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,466.31631,[M+H]+,15.0,test,C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C +551950,C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,466.31631,[M+H]+,20.0,test,C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C +551951,C[C@H](CCC(=O)NCC(=O)O)C1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1[C@H](O)[C@@H]3O,466.31631,[M+H]+,20.0,test,C[C@H](CCC(=O)NCC(=O)O)C1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1[C@H](O)[C@@H]3O +551952,C[C@H](CCC(=O)NCC(=O)O)C1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1[C@H](O)[C@@H]3O,466.31631,[M+H]+,20.0,test,C[C@H](CCC(=O)NCC(=O)O)C1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1[C@H](O)[C@@H]3O +551953,C[C@H](CCC(=O)NCC(=O)O)C1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1[C@H](O)[C@@H]3O,466.31631,[M+H]+,60.0,test,C[C@H](CCC(=O)NCC(=O)O)C1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1[C@H](O)[C@@H]3O +551954,C[C@H](CCC(=O)NCC(=O)O)C1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1[C@H](O)[C@@H]3O,466.31631,[M+H]+,15.0,test,C[C@H](CCC(=O)NCC(=O)O)C1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1[C@H](O)[C@@H]3O +551955,C[C@H](CCC(=O)NCC(=O)O)C1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1[C@H](O)[C@@H]3O,466.31631,[M+H]+,20.0,test,C[C@H](CCC(=O)NCC(=O)O)C1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1[C@H](O)[C@@H]3O +551956,CCOc1cc2c(cc1)c(-c1cc(F)ccc1)nn(CC(=O)N(C)c1cc3c(cc1)nc(C)o3)c2=O,487.17761,[M+H]+,20.0,test,CCOc1ccc2c(-c3cccc(F)c3)nn(CC(=O)N(C)c3ccc4nc(C)oc4c3)c(=O)c2c1 +551957,CCOc1cc2c(cc1)c(-c1cc(F)ccc1)nn(CC(=O)N(C)c1cc3c(cc1)nc(C)o3)c2=O,487.17761,[M+H]+,20.0,test,CCOc1ccc2c(-c3cccc(F)c3)nn(CC(=O)N(C)c3ccc4nc(C)oc4c3)c(=O)c2c1 +551958,CCOc1cc2c(cc1)c(-c1cc(F)ccc1)nn(CC(=O)N(C)c1cc3c(cc1)nc(C)o3)c2=O,487.17761,[M+H]+,60.0,test,CCOc1ccc2c(-c3cccc(F)c3)nn(CC(=O)N(C)c3ccc4nc(C)oc4c3)c(=O)c2c1 +551959,CCOc1cc2c(cc1)c(-c1cc(F)ccc1)nn(CC(=O)N(C)c1cc3c(cc1)nc(C)o3)c2=O,487.17761,[M+H]+,30.0,test,CCOc1ccc2c(-c3cccc(F)c3)nn(CC(=O)N(C)c3ccc4nc(C)oc4c3)c(=O)c2c1 +551960,CCOc1cc2c(cc1)c(-c1cc(F)ccc1)nn(CC(=O)N(C)c1cc3c(cc1)nc(C)o3)c2=O,487.17761,[M+H]+,20.0,test,CCOc1ccc2c(-c3cccc(F)c3)nn(CC(=O)N(C)c3ccc4nc(C)oc4c3)c(=O)c2c1 +551961,COc1c(OC)c2c[n+]3c(-c4cc5c(cc4CC3)OCO5)c(Cc3ccccc3F)c2cc1,444.16056,[M]+,20.0,test,COc1ccc2c(Cc3ccccc3F)c3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2 +551962,COc1c(OC)c2c[n+]3c(-c4cc5c(cc4CC3)OCO5)c(Cc3ccccc3F)c2cc1,444.16056,[M]+,20.0,test,COc1ccc2c(Cc3ccccc3F)c3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2 +551963,COc1c(OC)c2c[n+]3c(-c4cc5c(cc4CC3)OCO5)c(Cc3ccccc3F)c2cc1,444.16056,[M]+,60.0,test,COc1ccc2c(Cc3ccccc3F)c3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2 +551964,COc1c(OC)c2c[n+]3c(-c4cc5c(cc4CC3)OCO5)c(Cc3ccccc3F)c2cc1,444.16056,[M]+,45.0,test,COc1ccc2c(Cc3ccccc3F)c3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2 +551965,COc1c(OC)c2c[n+]3c(-c4cc5c(cc4CC3)OCO5)c(Cc3ccccc3F)c2cc1,444.16056,[M]+,60.0,test,COc1ccc2c(Cc3ccccc3F)c3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2 +551966,COc1c(F)c(F)c(Oc2nn3c(-c4cc(C)c(C(=O)NC5CC5)cc4)cnc3c(NCCC(F)(F)F)c2)cc1,560.17265,[M-H]-,20.0,test,COc1ccc(Oc2cc(NCCC(F)(F)F)c3ncc(-c4ccc(C(=O)NC5CC5)c(C)c4)n3n2)c(F)c1F +551967,COc1c(F)c(F)c(Oc2nn3c(-c4cc(C)c(C(=O)NC5CC5)cc4)cnc3c(NCCC(F)(F)F)c2)cc1,560.17265,[M-H]-,20.0,test,COc1ccc(Oc2cc(NCCC(F)(F)F)c3ncc(-c4ccc(C(=O)NC5CC5)c(C)c4)n3n2)c(F)c1F +551968,COc1c(F)c(F)c(Oc2nn3c(-c4cc(C)c(C(=O)NC5CC5)cc4)cnc3c(NCCC(F)(F)F)c2)cc1,560.17265,[M-H]-,60.0,test,COc1ccc(Oc2cc(NCCC(F)(F)F)c3ncc(-c4ccc(C(=O)NC5CC5)c(C)c4)n3n2)c(F)c1F +551969,COc1c(F)c(F)c(Oc2nn3c(-c4cc(C)c(C(=O)NC5CC5)cc4)cnc3c(NCCC(F)(F)F)c2)cc1,560.17265,[M-H]-,20.0,test,COc1ccc(Oc2cc(NCCC(F)(F)F)c3ncc(-c4ccc(C(=O)NC5CC5)c(C)c4)n3n2)c(F)c1F +551970,COc1c(F)c(F)c(Oc2nn3c(-c4cc(C)c(C(=O)NC5CC5)cc4)cnc3c(NCCC(F)(F)F)c2)cc1,560.17265,[M-H]-,45.0,test,COc1ccc(Oc2cc(NCCC(F)(F)F)c3ncc(-c4ccc(C(=O)NC5CC5)c(C)c4)n3n2)c(F)c1F +551971,COc1c(F)c(F)c(Oc2nn3c(-c4cc(C)c(C(=O)NC5CC5)cc4)cnc3c(NCCC(F)(F)F)c2)cc1,560.17265,[M-H]-,60.0,test,COc1ccc(Oc2cc(NCCC(F)(F)F)c3ncc(-c4ccc(C(=O)NC5CC5)c(C)c4)n3n2)c(F)c1F +551972,COc1c(F)c(F)c(Oc2nn3c(-c4cc(C)c(C(=O)NC5CC5)cc4)cnc3c(NCCC(F)(F)F)c2)cc1,560.17265,[M-H]-,20.0,test,COc1ccc(Oc2cc(NCCC(F)(F)F)c3ncc(-c4ccc(C(=O)NC5CC5)c(C)c4)n3n2)c(F)c1F +551973,COc1c(F)c(F)c(Oc2nn3c(-c4cc(C)c(C(=O)NC5CC5)cc4)cnc3c(NCCC(F)(F)F)c2)cc1,560.17265,[M-H]-,45.0,test,COc1ccc(Oc2cc(NCCC(F)(F)F)c3ncc(-c4ccc(C(=O)NC5CC5)c(C)c4)n3n2)c(F)c1F +551974,COc1c(F)c(F)c(Oc2nn3c(-c4cc(C)c(C(=O)NC5CC5)cc4)cnc3c(NCCC(F)(F)F)c2)cc1,596.14933,[M+Cl]-,20.0,test,COc1ccc(Oc2cc(NCCC(F)(F)F)c3ncc(-c4ccc(C(=O)NC5CC5)c(C)c4)n3n2)c(F)c1F +551975,COc1c(F)c(F)c(Oc2nn3c(-c4cc(C)c(C(=O)NC5CC5)cc4)cnc3c(NCCC(F)(F)F)c2)cc1,596.14933,[M+Cl]-,20.0,test,COc1ccc(Oc2cc(NCCC(F)(F)F)c3ncc(-c4ccc(C(=O)NC5CC5)c(C)c4)n3n2)c(F)c1F +551976,COc1c(F)c(F)c(Oc2nn3c(-c4cc(C)c(C(=O)NC5CC5)cc4)cnc3c(NCCC(F)(F)F)c2)cc1,596.14933,[M+Cl]-,60.0,test,COc1ccc(Oc2cc(NCCC(F)(F)F)c3ncc(-c4ccc(C(=O)NC5CC5)c(C)c4)n3n2)c(F)c1F +551977,COc1c(F)c(F)c(Oc2nn3c(-c4cc(C)c(C(=O)NC5CC5)cc4)cnc3c(NCCC(F)(F)F)c2)cc1,596.14933,[M+Cl]-,15.0,test,COc1ccc(Oc2cc(NCCC(F)(F)F)c3ncc(-c4ccc(C(=O)NC5CC5)c(C)c4)n3n2)c(F)c1F +551978,COc1c(F)c(F)c(Oc2nn3c(-c4cc(C)c(C(=O)NC5CC5)cc4)cnc3c(NCCC(F)(F)F)c2)cc1,596.14933,[M+Cl]-,20.0,test,COc1ccc(Oc2cc(NCCC(F)(F)F)c3ncc(-c4ccc(C(=O)NC5CC5)c(C)c4)n3n2)c(F)c1F +551979,COc1c(F)c(F)c(Oc2nn3c(-c4cc(C)c(C(=O)NC5CC5)cc4)cnc3c(NCCC(F)(F)F)c2)cc1,606.17813,[M+FA]-,20.0,test,COc1ccc(Oc2cc(NCCC(F)(F)F)c3ncc(-c4ccc(C(=O)NC5CC5)c(C)c4)n3n2)c(F)c1F +551980,COc1c(F)c(F)c(Oc2nn3c(-c4cc(C)c(C(=O)NC5CC5)cc4)cnc3c(NCCC(F)(F)F)c2)cc1,606.17813,[M+FA]-,20.0,test,COc1ccc(Oc2cc(NCCC(F)(F)F)c3ncc(-c4ccc(C(=O)NC5CC5)c(C)c4)n3n2)c(F)c1F +551981,COc1c(F)c(F)c(Oc2nn3c(-c4cc(C)c(C(=O)NC5CC5)cc4)cnc3c(NCCC(F)(F)F)c2)cc1,606.17813,[M+FA]-,60.0,test,COc1ccc(Oc2cc(NCCC(F)(F)F)c3ncc(-c4ccc(C(=O)NC5CC5)c(C)c4)n3n2)c(F)c1F +551982,COc1c(F)c(F)c(Oc2nn3c(-c4cc(C)c(C(=O)NC5CC5)cc4)cnc3c(NCCC(F)(F)F)c2)cc1,606.17813,[M+FA]-,15.0,test,COc1ccc(Oc2cc(NCCC(F)(F)F)c3ncc(-c4ccc(C(=O)NC5CC5)c(C)c4)n3n2)c(F)c1F +551983,COc1c(F)c(F)c(Oc2nn3c(-c4cc(C)c(C(=O)NC5CC5)cc4)cnc3c(NCCC(F)(F)F)c2)cc1,606.17813,[M+FA]-,20.0,test,COc1ccc(Oc2cc(NCCC(F)(F)F)c3ncc(-c4ccc(C(=O)NC5CC5)c(C)c4)n3n2)c(F)c1F +551984,COc1c(F)c(F)c(Oc2nn3c(-c4cc(C)c(C(=O)NC5CC5)cc4)cnc3c(NCCC(F)(F)F)c2)cc1,562.18721,[M+H]+,20.0,test,COc1ccc(Oc2cc(NCCC(F)(F)F)c3ncc(-c4ccc(C(=O)NC5CC5)c(C)c4)n3n2)c(F)c1F +551985,COc1c(F)c(F)c(Oc2nn3c(-c4cc(C)c(C(=O)NC5CC5)cc4)cnc3c(NCCC(F)(F)F)c2)cc1,562.18721,[M+H]+,20.0,test,COc1ccc(Oc2cc(NCCC(F)(F)F)c3ncc(-c4ccc(C(=O)NC5CC5)c(C)c4)n3n2)c(F)c1F +551986,COc1c(F)c(F)c(Oc2nn3c(-c4cc(C)c(C(=O)NC5CC5)cc4)cnc3c(NCCC(F)(F)F)c2)cc1,562.18721,[M+H]+,60.0,test,COc1ccc(Oc2cc(NCCC(F)(F)F)c3ncc(-c4ccc(C(=O)NC5CC5)c(C)c4)n3n2)c(F)c1F +551987,COc1c(F)c(F)c(Oc2nn3c(-c4cc(C)c(C(=O)NC5CC5)cc4)cnc3c(NCCC(F)(F)F)c2)cc1,562.18721,[M+H]+,60.0,test,COc1ccc(Oc2cc(NCCC(F)(F)F)c3ncc(-c4ccc(C(=O)NC5CC5)c(C)c4)n3n2)c(F)c1F +551988,COc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)NCCC(c1ccccc1)c1ccccc1,456.17289,[M-H]-,20.0,test,COc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)NCCC(c1ccccc1)c1ccccc1 +551989,COc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)NCCC(c1ccccc1)c1ccccc1,456.17289,[M-H]-,20.0,test,COc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)NCCC(c1ccccc1)c1ccccc1 +551990,COc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)NCCC(c1ccccc1)c1ccccc1,456.17289,[M-H]-,60.0,test,COc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)NCCC(c1ccccc1)c1ccccc1 +551991,COc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)NCCC(c1ccccc1)c1ccccc1,456.17289,[M-H]-,15.0,test,COc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)NCCC(c1ccccc1)c1ccccc1 +551992,COc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)NCCC(c1ccccc1)c1ccccc1,456.17289,[M-H]-,20.0,test,COc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)NCCC(c1ccccc1)c1ccccc1 +551993,COc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)NCCC(c1ccccc1)c1ccccc1,492.14957,[M+Cl]-,20.0,test,COc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)NCCC(c1ccccc1)c1ccccc1 +551994,COc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)NCCC(c1ccccc1)c1ccccc1,492.14957,[M+Cl]-,20.0,test,COc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)NCCC(c1ccccc1)c1ccccc1 +551995,COc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)NCCC(c1ccccc1)c1ccccc1,492.14957,[M+Cl]-,60.0,test,COc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)NCCC(c1ccccc1)c1ccccc1 +551996,COc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)NCCC(c1ccccc1)c1ccccc1,492.14957,[M+Cl]-,15.0,test,COc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)NCCC(c1ccccc1)c1ccccc1 +551997,COc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)NCCC(c1ccccc1)c1ccccc1,492.14957,[M+Cl]-,20.0,test,COc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)NCCC(c1ccccc1)c1ccccc1 +551998,COc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)NCCC(c1ccccc1)c1ccccc1,502.17837,[M+FA]-,20.0,test,COc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)NCCC(c1ccccc1)c1ccccc1 +551999,COc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)NCCC(c1ccccc1)c1ccccc1,502.17837,[M+FA]-,20.0,test,COc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)NCCC(c1ccccc1)c1ccccc1 +552000,COc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)NCCC(c1ccccc1)c1ccccc1,502.17837,[M+FA]-,60.0,test,COc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)NCCC(c1ccccc1)c1ccccc1 +552001,COc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)NCCC(c1ccccc1)c1ccccc1,502.17837,[M+FA]-,15.0,test,COc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)NCCC(c1ccccc1)c1ccccc1 +552002,COc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)NCCC(c1ccccc1)c1ccccc1,502.17837,[M+FA]-,20.0,test,COc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)NCCC(c1ccccc1)c1ccccc1 +552003,COc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)NCCC(c1ccccc1)c1ccccc1,502.17837,[M+FA]-,20.0,test,COc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)NCCC(c1ccccc1)c1ccccc1 +552004,COc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)NCCC(c1ccccc1)c1ccccc1,502.17837,[M+FA]-,15.0,test,COc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)NCCC(c1ccccc1)c1ccccc1 +552005,COc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)NCCC(c1ccccc1)c1ccccc1,502.17837,[M+FA]-,60.0,test,COc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)NCCC(c1ccccc1)c1ccccc1 +552006,COc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)NCCC(c1ccccc1)c1ccccc1,458.18745,[M+H]+,20.0,test,COc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)NCCC(c1ccccc1)c1ccccc1 +552007,COc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)NCCC(c1ccccc1)c1ccccc1,458.18745,[M+H]+,20.0,test,COc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)NCCC(c1ccccc1)c1ccccc1 +552008,COc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)NCCC(c1ccccc1)c1ccccc1,458.18745,[M+H]+,45.0,test,COc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)NCCC(c1ccccc1)c1ccccc1 +552009,COc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)NCCC(c1ccccc1)c1ccccc1,458.18745,[M+H]+,60.0,test,COc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)NCCC(c1ccccc1)c1ccccc1 +552010,COc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)NCCC(c1ccccc1)c1ccccc1,458.18745,[M+H]+,20.0,test,COc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)NCCC(c1ccccc1)c1ccccc1 +552011,COc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)NCCC(c1ccccc1)c1ccccc1,458.18745,[M+H]+,45.0,test,COc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)NCCC(c1ccccc1)c1ccccc1 +552012,COc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)NCCC(c1ccccc1)c1ccccc1,458.18745,[M+H]+,60.0,test,COc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)NCCC(c1ccccc1)c1ccccc1 +552013,COc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)NCCC(c1ccccc1)c1ccccc1,458.18745,[M+H]+,20.0,test,COc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)NCCC(c1ccccc1)c1ccccc1 +552014,Cc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1,455.16125,[M-H]-,20.0,test,Cc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1 +552015,Cc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1,455.16125,[M-H]-,20.0,test,Cc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1 +552016,Cc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1,455.16125,[M-H]-,60.0,test,Cc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1 +552017,Cc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1,455.16125,[M-H]-,30.0,test,Cc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1 +552018,Cc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1,455.16125,[M-H]-,20.0,test,Cc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1 +552019,Cc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1,455.16125,[M-H]-,20.0,test,Cc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1 +552020,Cc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1,455.16125,[M-H]-,20.0,test,Cc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1 +552021,Cc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1,455.16125,[M-H]-,60.0,test,Cc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1 +552022,Cc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1,455.16125,[M-H]-,30.0,test,Cc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1 +552023,Cc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1,455.16125,[M-H]-,20.0,test,Cc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1 +552024,Cc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1,455.16125,[M-H]-,60.0,test,Cc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1 +552025,Cc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1,455.16125,[M-H]-,30.0,test,Cc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1 +552026,Cc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1,455.16125,[M-H]-,20.0,test,Cc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1 +552027,Cc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1,457.1758,[M+H]+,20.0,test,Cc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1 +552028,Cc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1,457.1758,[M+H]+,20.0,test,Cc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1 +552029,Cc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1,457.1758,[M+H]+,60.0,test,Cc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1 +552030,Cc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1,457.1758,[M+H]+,15.0,test,Cc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1 +552031,Cc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1,457.1758,[M+H]+,20.0,test,Cc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1 +552032,Cc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1,457.1758,[M+H]+,60.0,test,Cc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1 +552033,Cc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1,457.1758,[M+H]+,15.0,test,Cc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1 +552034,Cc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1,457.1758,[M+H]+,20.0,test,Cc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1 +552035,Cc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1,457.1758,[M+H]+,20.0,test,Cc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1 +552036,Cc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1,457.1758,[M+H]+,20.0,test,Cc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1 +552037,Cc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1,457.1758,[M+H]+,60.0,test,Cc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1 +552038,Cc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1,457.1758,[M+H]+,15.0,test,Cc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1 +552039,Cc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1,457.1758,[M+H]+,20.0,test,Cc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1 +552040,Cc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1,457.1758,[M+H]+,60.0,test,Cc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1 +552041,Cc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1,457.1758,[M+H]+,15.0,test,Cc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1 +552042,Cc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1,457.1758,[M+H]+,20.0,test,Cc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1 +552043,Cc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1,457.1758,[M+H]+,20.0,test,Cc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1 +552044,Cc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1,457.1758,[M+H]+,20.0,test,Cc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1 +552045,Cc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1,457.1758,[M+H]+,60.0,test,Cc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1 +552046,Cc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1,457.1758,[M+H]+,15.0,test,Cc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1 +552047,Cc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1,457.1758,[M+H]+,20.0,test,Cc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1 +552048,Cc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1,457.1758,[M+H]+,60.0,test,Cc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1 +552049,Cc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1,457.1758,[M+H]+,15.0,test,Cc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1 +552050,Cc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1,457.1758,[M+H]+,20.0,test,Cc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1 +552051,Cc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1,457.1758,[M+H]+,20.0,test,Cc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1 +552052,Cc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1,457.1758,[M+H]+,20.0,test,Cc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1 +552053,Cc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1,457.1758,[M+H]+,60.0,test,Cc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1 +552054,Cc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1,457.1758,[M+H]+,15.0,test,Cc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1 +552055,Cc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1,457.1758,[M+H]+,20.0,test,Cc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1 +552056,Cc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1,457.1758,[M+H]+,60.0,test,Cc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1 +552057,Cc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1,457.1758,[M+H]+,15.0,test,Cc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1 +552058,Cc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1,457.1758,[M+H]+,20.0,test,Cc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1 +552059,O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCC(C(O)(c2cc3c(cc2)OCO3)c2cc3c(cc2)OCO3)CC1,565.14638,[M+FA]-,20.0,test,O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCC(C(O)(c2ccc3c(c2)OCO3)c2ccc3c(c2)OCO3)CC1 +552060,O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCC(C(O)(c2cc3c(cc2)OCO3)c2cc3c(cc2)OCO3)CC1,565.14638,[M+FA]-,20.0,test,O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCC(C(O)(c2ccc3c(c2)OCO3)c2ccc3c(c2)OCO3)CC1 +552061,O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCC(C(O)(c2cc3c(cc2)OCO3)c2cc3c(cc2)OCO3)CC1,565.14638,[M+FA]-,60.0,test,O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCC(C(O)(c2ccc3c(c2)OCO3)c2ccc3c(c2)OCO3)CC1 +552062,O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCC(C(O)(c2cc3c(cc2)OCO3)c2cc3c(cc2)OCO3)CC1,565.14638,[M+FA]-,15.0,test,O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCC(C(O)(c2ccc3c(c2)OCO3)c2ccc3c(c2)OCO3)CC1 +552063,O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCC(C(O)(c2cc3c(cc2)OCO3)c2cc3c(cc2)OCO3)CC1,565.14638,[M+FA]-,20.0,test,O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCC(C(O)(c2ccc3c(c2)OCO3)c2ccc3c(c2)OCO3)CC1 +552064,O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCC(C(O)(c2cc3c(cc2)OCO3)c2cc3c(cc2)OCO3)CC1,503.1449,[M+H-H2O]+,20.0,test,O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCC(C(O)(c2ccc3c(c2)OCO3)c2ccc3c(c2)OCO3)CC1 +552065,O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCC(C(O)(c2cc3c(cc2)OCO3)c2cc3c(cc2)OCO3)CC1,503.1449,[M+H-H2O]+,20.0,test,O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCC(C(O)(c2ccc3c(c2)OCO3)c2ccc3c(c2)OCO3)CC1 +552066,O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCC(C(O)(c2cc3c(cc2)OCO3)c2cc3c(cc2)OCO3)CC1,503.1449,[M+H-H2O]+,60.0,test,O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCC(C(O)(c2ccc3c(c2)OCO3)c2ccc3c(c2)OCO3)CC1 +552067,O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCC(C(O)(c2cc3c(cc2)OCO3)c2cc3c(cc2)OCO3)CC1,503.1449,[M+H-H2O]+,30.0,test,O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCC(C(O)(c2ccc3c(c2)OCO3)c2ccc3c(c2)OCO3)CC1 +552068,O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCC(C(O)(c2cc3c(cc2)OCO3)c2cc3c(cc2)OCO3)CC1,503.1449,[M+H-H2O]+,20.0,test,O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCC(C(O)(c2ccc3c(c2)OCO3)c2ccc3c(c2)OCO3)CC1 +552069,Cc1cc(CSc2nc3ccccc3c(=O)n2Cc2ccc(C(=O)NC3CC3)cc2)ccc1,456.17402,[M+H]+,20.0,test,Cc1cccc(CSc2nc3ccccc3c(=O)n2Cc2ccc(C(=O)NC3CC3)cc2)c1 +552070,Cc1cc(CSc2nc3ccccc3c(=O)n2Cc2ccc(C(=O)NC3CC3)cc2)ccc1,456.17402,[M+H]+,20.0,test,Cc1cccc(CSc2nc3ccccc3c(=O)n2Cc2ccc(C(=O)NC3CC3)cc2)c1 +552071,Cc1cc(CSc2nc3ccccc3c(=O)n2Cc2ccc(C(=O)NC3CC3)cc2)ccc1,456.17402,[M+H]+,60.0,test,Cc1cccc(CSc2nc3ccccc3c(=O)n2Cc2ccc(C(=O)NC3CC3)cc2)c1 +552072,Cc1cc(CSc2nc3ccccc3c(=O)n2Cc2ccc(C(=O)NC3CC3)cc2)ccc1,456.17402,[M+H]+,30.0,test,Cc1cccc(CSc2nc3ccccc3c(=O)n2Cc2ccc(C(=O)NC3CC3)cc2)c1 +552073,Cc1cc(CSc2nc3ccccc3c(=O)n2Cc2ccc(C(=O)NC3CC3)cc2)ccc1,456.17402,[M+H]+,20.0,test,Cc1cccc(CSc2nc3ccccc3c(=O)n2Cc2ccc(C(=O)NC3CC3)cc2)c1 +552074,Cc1cc(CSc2nc3ccccc3c(=O)n2Cc2ccc(C(=O)NC3CC3)cc2)ccc1,456.17402,[M+H]+,60.0,test,Cc1cccc(CSc2nc3ccccc3c(=O)n2Cc2ccc(C(=O)NC3CC3)cc2)c1 +552075,Cc1cc(CSc2nc3ccccc3c(=O)n2Cc2ccc(C(=O)NC3CC3)cc2)ccc1,456.17402,[M+H]+,30.0,test,Cc1cccc(CSc2nc3ccccc3c(=O)n2Cc2ccc(C(=O)NC3CC3)cc2)c1 +552076,Cc1cc(CSc2nc3ccccc3c(=O)n2Cc2ccc(C(=O)NC3CC3)cc2)ccc1,456.17402,[M+H]+,20.0,test,Cc1cccc(CSc2nc3ccccc3c(=O)n2Cc2ccc(C(=O)NC3CC3)cc2)c1 +552077,COc1ccc(NC(C)=O)cc1NC(=O)c1cn(Cc2ccccc2)nc1OCc1ccccc1,471.20268,[M+H]+,20.0,test,COc1ccc(NC(C)=O)cc1NC(=O)c1cn(Cc2ccccc2)nc1OCc1ccccc1 +552078,COc1ccc(NC(C)=O)cc1NC(=O)c1cn(Cc2ccccc2)nc1OCc1ccccc1,471.20268,[M+H]+,20.0,test,COc1ccc(NC(C)=O)cc1NC(=O)c1cn(Cc2ccccc2)nc1OCc1ccccc1 +552079,COc1ccc(NC(C)=O)cc1NC(=O)c1cn(Cc2ccccc2)nc1OCc1ccccc1,471.20268,[M+H]+,60.0,test,COc1ccc(NC(C)=O)cc1NC(=O)c1cn(Cc2ccccc2)nc1OCc1ccccc1 +552080,COc1ccc(NC(C)=O)cc1NC(=O)c1cn(Cc2ccccc2)nc1OCc1ccccc1,471.20268,[M+H]+,30.0,test,COc1ccc(NC(C)=O)cc1NC(=O)c1cn(Cc2ccccc2)nc1OCc1ccccc1 +552081,COc1ccc(NC(C)=O)cc1NC(=O)c1cn(Cc2ccccc2)nc1OCc1ccccc1,471.20268,[M+H]+,20.0,test,COc1ccc(NC(C)=O)cc1NC(=O)c1cn(Cc2ccccc2)nc1OCc1ccccc1 +552082,CCOCc1cc(OC)c(-c2ccc(C[C@H](NC(=O)c3c(F)cccc3F)C(=O)O)cc2)c(OC)c1,498.17337,[M-H]-,20.0,test,CCOCc1cc(OC)c(-c2ccc(C[C@H](NC(=O)c3c(F)cccc3F)C(=O)O)cc2)c(OC)c1 +552083,CCOCc1cc(OC)c(-c2ccc(C[C@H](NC(=O)c3c(F)cccc3F)C(=O)O)cc2)c(OC)c1,498.17337,[M-H]-,20.0,test,CCOCc1cc(OC)c(-c2ccc(C[C@H](NC(=O)c3c(F)cccc3F)C(=O)O)cc2)c(OC)c1 +552084,CCOCc1cc(OC)c(-c2ccc(C[C@H](NC(=O)c3c(F)cccc3F)C(=O)O)cc2)c(OC)c1,498.17337,[M-H]-,60.0,test,CCOCc1cc(OC)c(-c2ccc(C[C@H](NC(=O)c3c(F)cccc3F)C(=O)O)cc2)c(OC)c1 +552085,CCOCc1cc(OC)c(-c2ccc(C[C@H](NC(=O)c3c(F)cccc3F)C(=O)O)cc2)c(OC)c1,498.17337,[M-H]-,30.0,test,CCOCc1cc(OC)c(-c2ccc(C[C@H](NC(=O)c3c(F)cccc3F)C(=O)O)cc2)c(OC)c1 +552086,CCOCc1cc(OC)c(-c2ccc(C[C@H](NC(=O)c3c(F)cccc3F)C(=O)O)cc2)c(OC)c1,498.17337,[M-H]-,20.0,test,CCOCc1cc(OC)c(-c2ccc(C[C@H](NC(=O)c3c(F)cccc3F)C(=O)O)cc2)c(OC)c1 +552087,CCOCc1cc(OC)c(-c2ccc(C[C@H](NC(=O)c3c(F)cccc3F)C(=O)O)cc2)c(OC)c1,498.17337,[M-H]-,60.0,test,CCOCc1cc(OC)c(-c2ccc(C[C@H](NC(=O)c3c(F)cccc3F)C(=O)O)cc2)c(OC)c1 +552088,CCOCc1cc(OC)c(-c2ccc(C[C@H](NC(=O)c3c(F)cccc3F)C(=O)O)cc2)c(OC)c1,498.17337,[M-H]-,30.0,test,CCOCc1cc(OC)c(-c2ccc(C[C@H](NC(=O)c3c(F)cccc3F)C(=O)O)cc2)c(OC)c1 +552089,CCOCc1cc(OC)c(-c2ccc(C[C@H](NC(=O)c3c(F)cccc3F)C(=O)O)cc2)c(OC)c1,498.17337,[M-H]-,20.0,test,CCOCc1cc(OC)c(-c2ccc(C[C@H](NC(=O)c3c(F)cccc3F)C(=O)O)cc2)c(OC)c1 +552090,CCOCc1cc(OC)c(-c2ccc(C[C@H](NC(=O)c3c(F)cccc3F)C(=O)O)cc2)c(OC)c1,500.18792,[M+H]+,20.0,test,CCOCc1cc(OC)c(-c2ccc(C[C@H](NC(=O)c3c(F)cccc3F)C(=O)O)cc2)c(OC)c1 +552091,CCOCc1cc(OC)c(-c2ccc(C[C@H](NC(=O)c3c(F)cccc3F)C(=O)O)cc2)c(OC)c1,500.18792,[M+H]+,20.0,test,CCOCc1cc(OC)c(-c2ccc(C[C@H](NC(=O)c3c(F)cccc3F)C(=O)O)cc2)c(OC)c1 +552092,CCOCc1cc(OC)c(-c2ccc(C[C@H](NC(=O)c3c(F)cccc3F)C(=O)O)cc2)c(OC)c1,500.18792,[M+H]+,60.0,test,CCOCc1cc(OC)c(-c2ccc(C[C@H](NC(=O)c3c(F)cccc3F)C(=O)O)cc2)c(OC)c1 +552093,CCOCc1cc(OC)c(-c2ccc(C[C@H](NC(=O)c3c(F)cccc3F)C(=O)O)cc2)c(OC)c1,500.18792,[M+H]+,30.0,test,CCOCc1cc(OC)c(-c2ccc(C[C@H](NC(=O)c3c(F)cccc3F)C(=O)O)cc2)c(OC)c1 +552094,CCOCc1cc(OC)c(-c2ccc(C[C@H](NC(=O)c3c(F)cccc3F)C(=O)O)cc2)c(OC)c1,500.18792,[M+H]+,20.0,test,CCOCc1cc(OC)c(-c2ccc(C[C@H](NC(=O)c3c(F)cccc3F)C(=O)O)cc2)c(OC)c1 +552095,CC(C)Oc1ccc(-n2cnc3c2ccc(/C=C\c2ccc(C(C)(C)O)cc2)c3)cc1,413.22235,[M+H]+,20.0,test,CC(C)Oc1ccc(-n2cnc3cc(/C=C\c4ccc(C(C)(C)O)cc4)ccc32)cc1 +552096,CC(C)Oc1ccc(-n2cnc3c2ccc(/C=C\c2ccc(C(C)(C)O)cc2)c3)cc1,413.22235,[M+H]+,20.0,test,CC(C)Oc1ccc(-n2cnc3cc(/C=C\c4ccc(C(C)(C)O)cc4)ccc32)cc1 +552097,CC(C)Oc1ccc(-n2cnc3c2ccc(/C=C\c2ccc(C(C)(C)O)cc2)c3)cc1,413.22235,[M+H]+,60.0,test,CC(C)Oc1ccc(-n2cnc3cc(/C=C\c4ccc(C(C)(C)O)cc4)ccc32)cc1 +552098,CC(C)Oc1ccc(-n2cnc3c2ccc(/C=C\c2ccc(C(C)(C)O)cc2)c3)cc1,413.22235,[M+H]+,15.0,test,CC(C)Oc1ccc(-n2cnc3cc(/C=C\c4ccc(C(C)(C)O)cc4)ccc32)cc1 +552099,CC(C)Oc1ccc(-n2cnc3c2ccc(/C=C\c2ccc(C(C)(C)O)cc2)c3)cc1,413.22235,[M+H]+,20.0,test,CC(C)Oc1ccc(-n2cnc3cc(/C=C\c4ccc(C(C)(C)O)cc4)ccc32)cc1 +552100,CC(C)Oc1ccc(-n2cnc3c2ccc(/C=C\c2ccc(C(C)(C)O)cc2)c3)cc1,413.22235,[M+H]+,60.0,test,CC(C)Oc1ccc(-n2cnc3cc(/C=C\c4ccc(C(C)(C)O)cc4)ccc32)cc1 +552101,CC(C)Oc1ccc(-n2cnc3c2ccc(/C=C\c2ccc(C(C)(C)O)cc2)c3)cc1,413.22235,[M+H]+,15.0,test,CC(C)Oc1ccc(-n2cnc3cc(/C=C\c4ccc(C(C)(C)O)cc4)ccc32)cc1 +552102,CC(C)Oc1ccc(-n2cnc3c2ccc(/C=C\c2ccc(C(C)(C)O)cc2)c3)cc1,413.22235,[M+H]+,20.0,test,CC(C)Oc1ccc(-n2cnc3cc(/C=C\c4ccc(C(C)(C)O)cc4)ccc32)cc1 +552103,CC(C)Oc1ccc(-n2cnc3c2ccc(/C=C/c2ccc(C(C)(C)O)cc2)c3)cc1,413.22235,[M+H]+,20.0,test,CC(C)Oc1ccc(-n2cnc3cc(/C=C/c4ccc(C(C)(C)O)cc4)ccc32)cc1 +552104,CC(C)Oc1ccc(-n2cnc3c2ccc(/C=C/c2ccc(C(C)(C)O)cc2)c3)cc1,413.22235,[M+H]+,20.0,test,CC(C)Oc1ccc(-n2cnc3cc(/C=C/c4ccc(C(C)(C)O)cc4)ccc32)cc1 +552105,CC(C)Oc1ccc(-n2cnc3c2ccc(/C=C/c2ccc(C(C)(C)O)cc2)c3)cc1,413.22235,[M+H]+,60.0,test,CC(C)Oc1ccc(-n2cnc3cc(/C=C/c4ccc(C(C)(C)O)cc4)ccc32)cc1 +552106,CC(C)Oc1ccc(-n2cnc3c2ccc(/C=C/c2ccc(C(C)(C)O)cc2)c3)cc1,413.22235,[M+H]+,20.0,test,CC(C)Oc1ccc(-n2cnc3cc(/C=C/c4ccc(C(C)(C)O)cc4)ccc32)cc1 +552107,CC(C)Oc1ccc(-n2cnc3c2ccc(/C=C/c2ccc(C(C)(C)O)cc2)c3)cc1,413.22235,[M+H]+,45.0,test,CC(C)Oc1ccc(-n2cnc3cc(/C=C/c4ccc(C(C)(C)O)cc4)ccc32)cc1 +552108,CC(C)Oc1ccc(-n2cnc3c2ccc(/C=C/c2ccc(C(C)(C)O)cc2)c3)cc1,413.22235,[M+H]+,60.0,test,CC(C)Oc1ccc(-n2cnc3cc(/C=C/c4ccc(C(C)(C)O)cc4)ccc32)cc1 +552109,CC(C)Oc1ccc(-n2cnc3c2ccc(/C=C/c2ccc(C(C)(C)O)cc2)c3)cc1,413.22235,[M+H]+,20.0,test,CC(C)Oc1ccc(-n2cnc3cc(/C=C/c4ccc(C(C)(C)O)cc4)ccc32)cc1 +552110,CC(C)Oc1ccc(-n2cnc3c2ccc(/C=C/c2ccc(C(C)(C)O)cc2)c3)cc1,413.22235,[M+H]+,45.0,test,CC(C)Oc1ccc(-n2cnc3cc(/C=C/c4ccc(C(C)(C)O)cc4)ccc32)cc1 +552111,CN(C)Cc1cc(N=C(c2ccccc2)c2c(O)[nH]c3c2ccc(C(=O)N(C)C)c3)ccc1,441.2285,[M+H]+,20.0,test,CN(C)Cc1cccc(N=C(c2ccccc2)c2c(O)[nH]c3cc(C(=O)N(C)C)ccc23)c1 +552112,CN(C)Cc1cc(N=C(c2ccccc2)c2c(O)[nH]c3c2ccc(C(=O)N(C)C)c3)ccc1,441.2285,[M+H]+,20.0,test,CN(C)Cc1cccc(N=C(c2ccccc2)c2c(O)[nH]c3cc(C(=O)N(C)C)ccc23)c1 +552113,CN(C)Cc1cc(N=C(c2ccccc2)c2c(O)[nH]c3c2ccc(C(=O)N(C)C)c3)ccc1,441.2285,[M+H]+,60.0,test,CN(C)Cc1cccc(N=C(c2ccccc2)c2c(O)[nH]c3cc(C(=O)N(C)C)ccc23)c1 +552114,CN(C)Cc1cc(N=C(c2ccccc2)c2c(O)[nH]c3c2ccc(C(=O)N(C)C)c3)ccc1,441.2285,[M+H]+,30.0,test,CN(C)Cc1cccc(N=C(c2ccccc2)c2c(O)[nH]c3cc(C(=O)N(C)C)ccc23)c1 +552115,CN(C)Cc1cc(N=C(c2ccccc2)c2c(O)[nH]c3c2ccc(C(=O)N(C)C)c3)ccc1,441.2285,[M+H]+,20.0,test,CN(C)Cc1cccc(N=C(c2ccccc2)c2c(O)[nH]c3cc(C(=O)N(C)C)ccc23)c1 +552116,CN(C)Cc1cc(N=C(c2ccccc2)c2c(O)[nH]c3c2ccc(C(=O)N(C)C)c3)ccc1,441.2285,[M+H]+,30.0,test,CN(C)Cc1cccc(N=C(c2ccccc2)c2c(O)[nH]c3cc(C(=O)N(C)C)ccc23)c1 +552117,CN(C)Cc1cc(N=C(c2ccccc2)c2c(O)[nH]c3c2ccc(C(=O)N(C)C)c3)ccc1,441.2285,[M+H]+,20.0,test,CN(C)Cc1cccc(N=C(c2ccccc2)c2c(O)[nH]c3cc(C(=O)N(C)C)ccc23)c1 +552118,C=CC(C)(C)c1c(C[C@@H]2NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC2=O)c2ccccc2[nH]1,439.21395,[M-H]-,30.0,test,C=CC(C)(C)c1[nH]c2ccccc2c1C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O +552119,C=CC(C)(C)c1c(C[C@@H]2NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC2=O)c2ccccc2[nH]1,439.21395,[M-H]-,30.0,test,C=CC(C)(C)c1[nH]c2ccccc2c1C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O +552120,C=CC(C)(C)c1c(C[C@@H]2NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC2=O)c2ccccc2[nH]1,439.21395,[M-H]-,20.0,test,C=CC(C)(C)c1[nH]c2ccccc2c1C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O +552121,C=CC(C)(C)c1c(C[C@@H]2NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC2=O)c2ccccc2[nH]1,439.21395,[M-H]-,60.0,test,C=CC(C)(C)c1[nH]c2ccccc2c1C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O +552122,C=CC(C)(C)c1c(C[C@@H]2NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC2=O)c2ccccc2[nH]1,439.21395,[M-H]-,30.0,test,C=CC(C)(C)c1[nH]c2ccccc2c1C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O +552123,C=CC(C)(C)c1c(C[C@@H]2NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC2=O)c2ccccc2[nH]1,485.21943,[M+FA]-,20.0,test,C=CC(C)(C)c1[nH]c2ccccc2c1C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O +552124,C=CC(C)(C)c1c(C[C@@H]2NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC2=O)c2ccccc2[nH]1,485.21943,[M+FA]-,20.0,test,C=CC(C)(C)c1[nH]c2ccccc2c1C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O +552125,C=CC(C)(C)c1c(C[C@@H]2NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC2=O)c2ccccc2[nH]1,485.21943,[M+FA]-,60.0,test,C=CC(C)(C)c1[nH]c2ccccc2c1C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O +552126,C=CC(C)(C)c1c(C[C@@H]2NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC2=O)c2ccccc2[nH]1,485.21943,[M+FA]-,15.0,test,C=CC(C)(C)c1[nH]c2ccccc2c1C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O +552127,C=CC(C)(C)c1c(C[C@@H]2NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC2=O)c2ccccc2[nH]1,485.21943,[M+FA]-,20.0,test,C=CC(C)(C)c1[nH]c2ccccc2c1C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O +552128,C=CC(C)(C)c1c(C[C@@H]2NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC2=O)c2ccccc2[nH]1,485.21943,[M+FA]-,60.0,test,C=CC(C)(C)c1[nH]c2ccccc2c1C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O +552129,C=CC(C)(C)c1c(C[C@@H]2NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC2=O)c2ccccc2[nH]1,485.21943,[M+FA]-,15.0,test,C=CC(C)(C)c1[nH]c2ccccc2c1C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O +552130,C=CC(C)(C)c1c(C[C@@H]2NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC2=O)c2ccccc2[nH]1,485.21943,[M+FA]-,20.0,test,C=CC(C)(C)c1[nH]c2ccccc2c1C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O +552131,C=CC(C)(C)c1c(C[C@@H]2NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC2=O)c2ccccc2[nH]1,441.2285,[M+H]+,20.0,test,C=CC(C)(C)c1[nH]c2ccccc2c1C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O +552132,C=CC(C)(C)c1c(C[C@@H]2NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC2=O)c2ccccc2[nH]1,441.2285,[M+H]+,20.0,test,C=CC(C)(C)c1[nH]c2ccccc2c1C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O +552133,C=CC(C)(C)c1c(C[C@@H]2NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC2=O)c2ccccc2[nH]1,441.2285,[M+H]+,60.0,test,C=CC(C)(C)c1[nH]c2ccccc2c1C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O +552134,C=CC(C)(C)c1c(C[C@@H]2NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC2=O)c2ccccc2[nH]1,441.2285,[M+H]+,15.0,test,C=CC(C)(C)c1[nH]c2ccccc2c1C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O +552135,C=CC(C)(C)c1c(C[C@@H]2NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC2=O)c2ccccc2[nH]1,441.2285,[M+H]+,20.0,test,C=CC(C)(C)c1[nH]c2ccccc2c1C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O +552136,O=C(NCCc1ccccc1)N1CCN(Cc2nc3cc(-c4ccccc4)ccc3o2)CC1,441.2285,[M+H]+,20.0,test,O=C(NCCc1ccccc1)N1CCN(Cc2nc3cc(-c4ccccc4)ccc3o2)CC1 +552137,O=C(NCCc1ccccc1)N1CCN(Cc2nc3cc(-c4ccccc4)ccc3o2)CC1,441.2285,[M+H]+,20.0,test,O=C(NCCc1ccccc1)N1CCN(Cc2nc3cc(-c4ccccc4)ccc3o2)CC1 +552138,O=C(NCCc1ccccc1)N1CCN(Cc2nc3cc(-c4ccccc4)ccc3o2)CC1,441.2285,[M+H]+,30.0,test,O=C(NCCc1ccccc1)N1CCN(Cc2nc3cc(-c4ccccc4)ccc3o2)CC1 +552139,O=C(NCCc1ccccc1)N1CCN(Cc2nc3cc(-c4ccccc4)ccc3o2)CC1,441.2285,[M+H]+,60.0,test,O=C(NCCc1ccccc1)N1CCN(Cc2nc3cc(-c4ccccc4)ccc3o2)CC1 +552140,O=C(NCCc1ccccc1)N1CCN(Cc2nc3cc(-c4ccccc4)ccc3o2)CC1,441.2285,[M+H]+,15.0,test,O=C(NCCc1ccccc1)N1CCN(Cc2nc3cc(-c4ccccc4)ccc3o2)CC1 +552141,O=C(NCCc1ccccc1)N1CCN(Cc2nc3cc(-c4ccccc4)ccc3o2)CC1,441.2285,[M+H]+,20.0,test,O=C(NCCc1ccccc1)N1CCN(Cc2nc3cc(-c4ccccc4)ccc3o2)CC1 +552142,O=C(NCCc1ccccc1)N1CCN(Cc2nc3cc(-c4ccccc4)ccc3o2)CC1,441.2285,[M+H]+,20.0,test,O=C(NCCc1ccccc1)N1CCN(Cc2nc3cc(-c4ccccc4)ccc3o2)CC1 +552143,O=C(NCCc1ccccc1)N1CCN(Cc2nc3cc(-c4ccccc4)ccc3o2)CC1,441.2285,[M+H]+,60.0,test,O=C(NCCc1ccccc1)N1CCN(Cc2nc3cc(-c4ccccc4)ccc3o2)CC1 +552144,CC(C)OC(=O)COc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2cnccc2)c1,521.18532,[M+H]+,20.0,test,CC(C)OC(=O)COc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2cccnc2)c1 +552145,CC(C)OC(=O)COc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2cnccc2)c1,521.18532,[M+H]+,20.0,test,CC(C)OC(=O)COc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2cccnc2)c1 +552146,CC(C)OC(=O)COc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2cnccc2)c1,521.18532,[M+H]+,60.0,test,CC(C)OC(=O)COc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2cccnc2)c1 +552147,CC(C)OC(=O)COc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2cnccc2)c1,521.18532,[M+H]+,30.0,test,CC(C)OC(=O)COc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2cccnc2)c1 +552148,CC(C)OC(=O)COc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2cnccc2)c1,521.18532,[M+H]+,20.0,test,CC(C)OC(=O)COc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2cccnc2)c1 +552149,CC(C)OC(=O)COc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2cnccc2)c1,521.18532,[M+H]+,60.0,test,CC(C)OC(=O)COc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2cccnc2)c1 +552150,CC(C)OC(=O)COc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2cnccc2)c1,521.18532,[M+H]+,30.0,test,CC(C)OC(=O)COc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2cccnc2)c1 +552151,CC(C)OC(=O)COc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2cnccc2)c1,521.18532,[M+H]+,20.0,test,CC(C)OC(=O)COc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2cccnc2)c1 +552152,COc1c2c(O)ccc(C3OC(C)C(O)C(C)(O)C3O)c2c2oc(=O)c3c(c(OC)cc(C)c3)c2c1,497.18061,[M+H]+,20.0,test,COc1cc2c(oc(=O)c3cc(C)cc(OC)c32)c2c(C3OC(C)C(O)C(C)(O)C3O)ccc(O)c12 +552153,COc1c2c(O)ccc(C3OC(C)C(O)C(C)(O)C3O)c2c2oc(=O)c3c(c(OC)cc(C)c3)c2c1,497.18061,[M+H]+,20.0,test,COc1cc2c(oc(=O)c3cc(C)cc(OC)c32)c2c(C3OC(C)C(O)C(C)(O)C3O)ccc(O)c12 +552154,COc1c2c(O)ccc(C3OC(C)C(O)C(C)(O)C3O)c2c2oc(=O)c3c(c(OC)cc(C)c3)c2c1,497.18061,[M+H]+,60.0,test,COc1cc2c(oc(=O)c3cc(C)cc(OC)c32)c2c(C3OC(C)C(O)C(C)(O)C3O)ccc(O)c12 +552155,COc1c2c(O)ccc(C3OC(C)C(O)C(C)(O)C3O)c2c2oc(=O)c3c(c(OC)cc(C)c3)c2c1,497.18061,[M+H]+,15.0,test,COc1cc2c(oc(=O)c3cc(C)cc(OC)c32)c2c(C3OC(C)C(O)C(C)(O)C3O)ccc(O)c12 +552156,COc1c2c(O)ccc(C3OC(C)C(O)C(C)(O)C3O)c2c2oc(=O)c3c(c(OC)cc(C)c3)c2c1,497.18061,[M+H]+,20.0,test,COc1cc2c(oc(=O)c3cc(C)cc(OC)c32)c2c(C3OC(C)C(O)C(C)(O)C3O)ccc(O)c12 +552157,C[C@]12C=CC(=O)N[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)Nc3c(C(F)(F)F)ccc(C(F)(F)F)c3)CC[C@@H]12,527.21387,[M-H]-,20.0,test,C[C@]12C=CC(=O)N[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)Nc3cc(C(F)(F)F)ccc3C(F)(F)F)CC[C@@H]12 +552158,C[C@]12C=CC(=O)N[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)Nc3c(C(F)(F)F)ccc(C(F)(F)F)c3)CC[C@@H]12,527.21387,[M-H]-,20.0,test,C[C@]12C=CC(=O)N[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)Nc3cc(C(F)(F)F)ccc3C(F)(F)F)CC[C@@H]12 +552159,C[C@]12C=CC(=O)N[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)Nc3c(C(F)(F)F)ccc(C(F)(F)F)c3)CC[C@@H]12,527.21387,[M-H]-,60.0,test,C[C@]12C=CC(=O)N[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)Nc3cc(C(F)(F)F)ccc3C(F)(F)F)CC[C@@H]12 +552160,C[C@]12C=CC(=O)N[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)Nc3c(C(F)(F)F)ccc(C(F)(F)F)c3)CC[C@@H]12,527.21387,[M-H]-,20.0,test,C[C@]12C=CC(=O)N[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)Nc3cc(C(F)(F)F)ccc3C(F)(F)F)CC[C@@H]12 +552161,C[C@]12C=CC(=O)N[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)Nc3c(C(F)(F)F)ccc(C(F)(F)F)c3)CC[C@@H]12,527.21387,[M-H]-,75.0,test,C[C@]12C=CC(=O)N[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)Nc3cc(C(F)(F)F)ccc3C(F)(F)F)CC[C@@H]12 +552162,C[C@]12C=CC(=O)N[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)Nc3c(C(F)(F)F)ccc(C(F)(F)F)c3)CC[C@@H]12,527.21387,[M-H]-,60.0,test,C[C@]12C=CC(=O)N[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)Nc3cc(C(F)(F)F)ccc3C(F)(F)F)CC[C@@H]12 +552163,C[C@]12C=CC(=O)N[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)Nc3c(C(F)(F)F)ccc(C(F)(F)F)c3)CC[C@@H]12,527.21387,[M-H]-,20.0,test,C[C@]12C=CC(=O)N[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)Nc3cc(C(F)(F)F)ccc3C(F)(F)F)CC[C@@H]12 +552164,C[C@]12C=CC(=O)N[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)Nc3c(C(F)(F)F)ccc(C(F)(F)F)c3)CC[C@@H]12,527.21387,[M-H]-,75.0,test,C[C@]12C=CC(=O)N[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)Nc3cc(C(F)(F)F)ccc3C(F)(F)F)CC[C@@H]12 +552165,C[C@]12C=CC(=O)N[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)Nc3c(C(F)(F)F)ccc(C(F)(F)F)c3)CC[C@@H]12,563.19055,[M+Cl]-,20.0,test,C[C@]12C=CC(=O)N[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)Nc3cc(C(F)(F)F)ccc3C(F)(F)F)CC[C@@H]12 +552166,C[C@]12C=CC(=O)N[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)Nc3c(C(F)(F)F)ccc(C(F)(F)F)c3)CC[C@@H]12,563.19055,[M+Cl]-,20.0,test,C[C@]12C=CC(=O)N[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)Nc3cc(C(F)(F)F)ccc3C(F)(F)F)CC[C@@H]12 +552167,C[C@]12C=CC(=O)N[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)Nc3c(C(F)(F)F)ccc(C(F)(F)F)c3)CC[C@@H]12,563.19055,[M+Cl]-,60.0,test,C[C@]12C=CC(=O)N[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)Nc3cc(C(F)(F)F)ccc3C(F)(F)F)CC[C@@H]12 +552168,C[C@]12C=CC(=O)N[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)Nc3c(C(F)(F)F)ccc(C(F)(F)F)c3)CC[C@@H]12,529.22842,[M+H]+,20.0,test,C[C@]12C=CC(=O)N[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)Nc3cc(C(F)(F)F)ccc3C(F)(F)F)CC[C@@H]12 +552169,C[C@]12C=CC(=O)N[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)Nc3c(C(F)(F)F)ccc(C(F)(F)F)c3)CC[C@@H]12,529.22842,[M+H]+,20.0,test,C[C@]12C=CC(=O)N[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)Nc3cc(C(F)(F)F)ccc3C(F)(F)F)CC[C@@H]12 +552170,C[C@]12C=CC(=O)N[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)Nc3c(C(F)(F)F)ccc(C(F)(F)F)c3)CC[C@@H]12,529.22842,[M+H]+,60.0,test,C[C@]12C=CC(=O)N[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)Nc3cc(C(F)(F)F)ccc3C(F)(F)F)CC[C@@H]12 +552171,C[C@]12C=CC(=O)N[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)Nc3c(C(F)(F)F)ccc(C(F)(F)F)c3)CC[C@@H]12,529.22842,[M+H]+,60.0,test,C[C@]12C=CC(=O)N[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)Nc3cc(C(F)(F)F)ccc3C(F)(F)F)CC[C@@H]12 +552172,C[C@]12C=CC(=O)N[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)Nc3c(C(F)(F)F)ccc(C(F)(F)F)c3)CC[C@@H]12,527.21387,[M-H]-,75.0,test,C[C@]12C=CC(=O)N[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)Nc3cc(C(F)(F)F)ccc3C(F)(F)F)CC[C@@H]12 +552173,C[C@]12C=CC(=O)N[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)Nc3c(C(F)(F)F)ccc(C(F)(F)F)c3)CC[C@@H]12,527.21387,[M-H]-,75.0,test,C[C@]12C=CC(=O)N[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)Nc3cc(C(F)(F)F)ccc3C(F)(F)F)CC[C@@H]12 +552174,C[C@]12C=CC(=O)N[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)Nc3c(C(F)(F)F)ccc(C(F)(F)F)c3)CC[C@@H]12,527.21387,[M-H]-,20.0,test,C[C@]12C=CC(=O)N[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)Nc3cc(C(F)(F)F)ccc3C(F)(F)F)CC[C@@H]12 +552175,C[C@]12C=CC(=O)N[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)Nc3c(C(F)(F)F)ccc(C(F)(F)F)c3)CC[C@@H]12,527.21387,[M-H]-,60.0,test,C[C@]12C=CC(=O)N[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)Nc3cc(C(F)(F)F)ccc3C(F)(F)F)CC[C@@H]12 +552176,C[C@]12C=CC(=O)N[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)Nc3c(C(F)(F)F)ccc(C(F)(F)F)c3)CC[C@@H]12,527.21387,[M-H]-,75.0,test,C[C@]12C=CC(=O)N[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)Nc3cc(C(F)(F)F)ccc3C(F)(F)F)CC[C@@H]12 +552177,C[C@]12C=CC(=O)N[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)Nc3c(C(F)(F)F)ccc(C(F)(F)F)c3)CC[C@@H]12,529.22842,[M+H]+,20.0,test,C[C@]12C=CC(=O)N[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)Nc3cc(C(F)(F)F)ccc3C(F)(F)F)CC[C@@H]12 +552178,C[C@]12C=CC(=O)N[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)Nc3c(C(F)(F)F)ccc(C(F)(F)F)c3)CC[C@@H]12,529.22842,[M+H]+,20.0,test,C[C@]12C=CC(=O)N[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)Nc3cc(C(F)(F)F)ccc3C(F)(F)F)CC[C@@H]12 +552179,C[C@]12C=CC(=O)N[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)Nc3c(C(F)(F)F)ccc(C(F)(F)F)c3)CC[C@@H]12,529.22842,[M+H]+,60.0,test,C[C@]12C=CC(=O)N[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)Nc3cc(C(F)(F)F)ccc3C(F)(F)F)CC[C@@H]12 +552180,C[C@]12C=CC(=O)N[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)Nc3c(C(F)(F)F)ccc(C(F)(F)F)c3)CC[C@@H]12,529.22842,[M+H]+,60.0,test,C[C@]12C=CC(=O)N[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)Nc3cc(C(F)(F)F)ccc3C(F)(F)F)CC[C@@H]12 +552181,CC1(C)CCC(C)(C)c2c1cc(/C=C/c1ccc(C(=O)O)cc1)c(Cn1cccn1)c2,415.238,[M+H]+,20.0,test,CC1(C)CCC(C)(C)c2cc(Cn3cccn3)c(/C=C/c3ccc(C(=O)O)cc3)cc21 +552182,CC1(C)CCC(C)(C)c2c1cc(/C=C/c1ccc(C(=O)O)cc1)c(Cn1cccn1)c2,415.238,[M+H]+,20.0,test,CC1(C)CCC(C)(C)c2cc(Cn3cccn3)c(/C=C/c3ccc(C(=O)O)cc3)cc21 +552183,CC1(C)CCC(C)(C)c2c1cc(/C=C/c1ccc(C(=O)O)cc1)c(Cn1cccn1)c2,415.238,[M+H]+,60.0,test,CC1(C)CCC(C)(C)c2cc(Cn3cccn3)c(/C=C/c3ccc(C(=O)O)cc3)cc21 +552184,CC1(C)CCC(C)(C)c2c1cc(/C=C/c1ccc(C(=O)O)cc1)c(Cn1cccn1)c2,415.238,[M+H]+,15.0,test,CC1(C)CCC(C)(C)c2cc(Cn3cccn3)c(/C=C/c3ccc(C(=O)O)cc3)cc21 +552185,CC1(C)CCC(C)(C)c2c1cc(/C=C/c1ccc(C(=O)O)cc1)c(Cn1cccn1)c2,415.238,[M+H]+,20.0,test,CC1(C)CCC(C)(C)c2cc(Cn3cccn3)c(/C=C/c3ccc(C(=O)O)cc3)cc21 +552186,CC1(C)CCC(C)(C)c2c1cc(/C=C/c1ccc(C(=O)O)cc1)c(Cn1cccn1)c2,415.238,[M+H]+,60.0,test,CC1(C)CCC(C)(C)c2cc(Cn3cccn3)c(/C=C/c3ccc(C(=O)O)cc3)cc21 +552187,CC1(C)CCC(C)(C)c2c1cc(/C=C/c1ccc(C(=O)O)cc1)c(Cn1cccn1)c2,415.238,[M+H]+,15.0,test,CC1(C)CCC(C)(C)c2cc(Cn3cccn3)c(/C=C/c3ccc(C(=O)O)cc3)cc21 +552188,CC1(C)CCC(C)(C)c2c1cc(/C=C/c1ccc(C(=O)O)cc1)c(Cn1cccn1)c2,415.238,[M+H]+,20.0,test,CC1(C)CCC(C)(C)c2cc(Cn3cccn3)c(/C=C/c3ccc(C(=O)O)cc3)cc21 +552189,CN(C(=O)C(c1ccccc1)c1ccccc1)[C@H](CN1CC[C@H](O)C1)c1ccccc1,415.238,[M+H]+,20.0,test,CN(C(=O)C(c1ccccc1)c1ccccc1)[C@H](CN1CC[C@H](O)C1)c1ccccc1 +552190,CN(C(=O)C(c1ccccc1)c1ccccc1)[C@H](CN1CC[C@H](O)C1)c1ccccc1,415.238,[M+H]+,20.0,test,CN(C(=O)C(c1ccccc1)c1ccccc1)[C@H](CN1CC[C@H](O)C1)c1ccccc1 +552191,CN(C(=O)C(c1ccccc1)c1ccccc1)[C@H](CN1CC[C@H](O)C1)c1ccccc1,415.238,[M+H]+,60.0,test,CN(C(=O)C(c1ccccc1)c1ccccc1)[C@H](CN1CC[C@H](O)C1)c1ccccc1 +552192,CN(C(=O)C(c1ccccc1)c1ccccc1)[C@H](CN1CC[C@H](O)C1)c1ccccc1,415.238,[M+H]+,30.0,test,CN(C(=O)C(c1ccccc1)c1ccccc1)[C@H](CN1CC[C@H](O)C1)c1ccccc1 +552193,CN(C(=O)C(c1ccccc1)c1ccccc1)[C@H](CN1CC[C@H](O)C1)c1ccccc1,415.238,[M+H]+,20.0,test,CN(C(=O)C(c1ccccc1)c1ccccc1)[C@H](CN1CC[C@H](O)C1)c1ccccc1 +552194,O=C(c1cc(C2CCOCC2)ncn1)N1CCN(C(c2ccccc2)c2ccccc2)CC1,443.24415,[M+H]+,20.0,test,O=C(c1cc(C2CCOCC2)ncn1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 +552195,O=C(c1cc(C2CCOCC2)ncn1)N1CCN(C(c2ccccc2)c2ccccc2)CC1,443.24415,[M+H]+,20.0,test,O=C(c1cc(C2CCOCC2)ncn1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 +552196,O=C(c1cc(C2CCOCC2)ncn1)N1CCN(C(c2ccccc2)c2ccccc2)CC1,443.24415,[M+H]+,60.0,test,O=C(c1cc(C2CCOCC2)ncn1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 +552197,O=C(c1cc(C2CCOCC2)ncn1)N1CCN(C(c2ccccc2)c2ccccc2)CC1,443.24415,[M+H]+,15.0,test,O=C(c1cc(C2CCOCC2)ncn1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 +552198,O=C(c1cc(C2CCOCC2)ncn1)N1CCN(C(c2ccccc2)c2ccccc2)CC1,443.24415,[M+H]+,20.0,test,O=C(c1cc(C2CCOCC2)ncn1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 +552199,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc4c3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,577.15628,[M-H]-,20.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc4c3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +552200,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc4c3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,577.15628,[M-H]-,20.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc4c3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +552201,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc4c3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,577.15628,[M-H]-,60.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc4c3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +552202,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc4c3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,577.15628,[M-H]-,20.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc4c3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +552203,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc4c3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,577.15628,[M-H]-,45.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc4c3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +552204,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc4c3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,623.16176,[M+FA]-,15.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc4c3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +552205,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc4c3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,623.16176,[M+FA]-,15.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc4c3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +552206,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc4c3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,623.16176,[M+FA]-,60.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc4c3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +552207,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,577.15628,[M-H]-,20.0,test,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O +552208,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,577.15628,[M-H]-,20.0,test,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O +552209,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,577.15628,[M-H]-,60.0,test,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O +552210,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,577.15628,[M-H]-,30.0,test,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O +552211,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,577.15628,[M-H]-,20.0,test,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O +552212,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,577.15628,[M-H]-,60.0,test,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O +552213,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,577.15628,[M-H]-,30.0,test,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O +552214,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,577.15628,[M-H]-,20.0,test,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O +552215,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,613.13296,[M+Cl]-,15.0,test,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O +552216,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,613.13296,[M+Cl]-,15.0,test,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O +552217,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,613.13296,[M+Cl]-,20.0,test,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O +552218,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,613.13296,[M+Cl]-,60.0,test,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O +552219,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,613.13296,[M+Cl]-,15.0,test,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O +552220,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,623.16176,[M+FA]-,20.0,test,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O +552221,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,623.16176,[M+FA]-,20.0,test,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O +552222,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,623.16176,[M+FA]-,60.0,test,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O +552223,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,623.16176,[M+FA]-,15.0,test,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O +552224,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,623.16176,[M+FA]-,20.0,test,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O +552225,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,579.17083,[M+H]+,20.0,test,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O +552226,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,579.17083,[M+H]+,20.0,test,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O +552227,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,579.17083,[M+H]+,60.0,test,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O +552228,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,579.17083,[M+H]+,15.0,test,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O +552229,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,579.17083,[M+H]+,20.0,test,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O +552230,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc4c3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,579.17083,[M+H]+,20.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc4c3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +552231,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc4c3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,579.17083,[M+H]+,20.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc4c3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +552232,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc4c3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,579.17083,[M+H]+,60.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc4c3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +552233,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc4c3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,579.17083,[M+H]+,30.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc4c3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +552234,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc4c3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,579.17083,[M+H]+,20.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc4c3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +552235,O=c1cc(-c2ccccc2)oc2c(C3OC(CO)C(O)C(O)C3O)c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12,577.15628,[M-H]-,20.0,test,O=c1cc(-c2ccccc2)oc2c(C3OC(CO)C(O)C(O)C3O)c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12 +552236,O=c1cc(-c2ccccc2)oc2c(C3OC(CO)C(O)C(O)C3O)c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12,577.15628,[M-H]-,20.0,test,O=c1cc(-c2ccccc2)oc2c(C3OC(CO)C(O)C(O)C3O)c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12 +552237,O=c1cc(-c2ccccc2)oc2c(C3OC(CO)C(O)C(O)C3O)c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12,577.15628,[M-H]-,60.0,test,O=c1cc(-c2ccccc2)oc2c(C3OC(CO)C(O)C(O)C3O)c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12 +552238,O=c1cc(-c2ccccc2)oc2c(C3OC(CO)C(O)C(O)C3O)c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12,577.15628,[M-H]-,20.0,test,O=c1cc(-c2ccccc2)oc2c(C3OC(CO)C(O)C(O)C3O)c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12 +552239,O=c1cc(-c2ccccc2)oc2c(C3OC(CO)C(O)C(O)C3O)c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12,577.15628,[M-H]-,45.0,test,O=c1cc(-c2ccccc2)oc2c(C3OC(CO)C(O)C(O)C3O)c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12 +552240,C[C@@H]1O[C@@H](c2c3oc(-c4ccc(O)cc4)cc(=O)c3c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2O)[C@H](O)[C@H](O)[C@H]1O,577.15628,[M-H]-,20.0,test,C[C@@H]1O[C@@H](c2c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)[C@H](O)[C@H](O)[C@H]1O +552241,C[C@@H]1O[C@@H](c2c3oc(-c4ccc(O)cc4)cc(=O)c3c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2O)[C@H](O)[C@H](O)[C@H]1O,577.15628,[M-H]-,20.0,test,C[C@@H]1O[C@@H](c2c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)[C@H](O)[C@H](O)[C@H]1O +552242,C[C@@H]1O[C@@H](c2c3oc(-c4ccc(O)cc4)cc(=O)c3c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2O)[C@H](O)[C@H](O)[C@H]1O,577.15628,[M-H]-,60.0,test,C[C@@H]1O[C@@H](c2c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)[C@H](O)[C@H](O)[C@H]1O +552243,C[C@@H]1O[C@@H](c2c3oc(-c4ccc(O)cc4)cc(=O)c3c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2O)[C@H](O)[C@H](O)[C@H]1O,577.15628,[M-H]-,20.0,test,C[C@@H]1O[C@@H](c2c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)[C@H](O)[C@H](O)[C@H]1O +552244,C[C@@H]1O[C@@H](c2c3oc(-c4ccc(O)cc4)cc(=O)c3c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2O)[C@H](O)[C@H](O)[C@H]1O,577.15628,[M-H]-,45.0,test,C[C@@H]1O[C@@H](c2c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)[C@H](O)[C@H](O)[C@H]1O +552245,C[C@@H]1O[C@@H](c2c3oc(-c4ccc(O)cc4)cc(=O)c3c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2O)[C@H](O)[C@H](O)[C@H]1O,577.15628,[M-H]-,60.0,test,C[C@@H]1O[C@@H](c2c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)[C@H](O)[C@H](O)[C@H]1O +552246,C[C@@H]1O[C@@H](c2c3oc(-c4ccc(O)cc4)cc(=O)c3c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2O)[C@H](O)[C@H](O)[C@H]1O,577.15628,[M-H]-,20.0,test,C[C@@H]1O[C@@H](c2c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)[C@H](O)[C@H](O)[C@H]1O +552247,C[C@@H]1O[C@@H](c2c3oc(-c4ccc(O)cc4)cc(=O)c3c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2O)[C@H](O)[C@H](O)[C@H]1O,577.15628,[M-H]-,45.0,test,C[C@@H]1O[C@@H](c2c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)[C@H](O)[C@H](O)[C@H]1O +552248,CC1OC(Oc2c(C3OC(CO)C(O)C(O)C3O)c3c(c(O)c2)c(=O)cc(-c2ccc(O)cc2)o3)C(O)C(O)C1O,577.15628,[M-H]-,20.0,test,CC1OC(Oc2cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc3c2C2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O +552249,CC1OC(Oc2c(C3OC(CO)C(O)C(O)C3O)c3c(c(O)c2)c(=O)cc(-c2ccc(O)cc2)o3)C(O)C(O)C1O,577.15628,[M-H]-,20.0,test,CC1OC(Oc2cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc3c2C2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O +552250,CC1OC(Oc2c(C3OC(CO)C(O)C(O)C3O)c3c(c(O)c2)c(=O)cc(-c2ccc(O)cc2)o3)C(O)C(O)C1O,577.15628,[M-H]-,60.0,test,CC1OC(Oc2cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc3c2C2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O +552251,CC1OC(Oc2c(C3OC(CO)C(O)C(O)C3O)c3c(c(O)c2)c(=O)cc(-c2ccc(O)cc2)o3)C(O)C(O)C1O,577.15628,[M-H]-,20.0,test,CC1OC(Oc2cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc3c2C2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O +552252,CC1OC(Oc2c(C3OC(CO)C(O)C(O)C3O)c3c(c(O)c2)c(=O)cc(-c2ccc(O)cc2)o3)C(O)C(O)C1O,577.15628,[M-H]-,45.0,test,CC1OC(Oc2cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc3c2C2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O +552253,CC1OC(Oc2c(C3OC(CO)C(O)C(O)C3O)c3c(c(O)c2)c(=O)cc(-c2ccc(O)cc2)o3)C(O)C(O)C1O,577.15628,[M-H]-,60.0,test,CC1OC(Oc2cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc3c2C2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O +552254,CC1OC(Oc2c(C3OC(CO)C(O)C(O)C3O)c3c(c(O)c2)c(=O)cc(-c2ccc(O)cc2)o3)C(O)C(O)C1O,577.15628,[M-H]-,20.0,test,CC1OC(Oc2cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc3c2C2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O +552255,CC1OC(Oc2c(C3OC(CO)C(O)C(O)C3O)c3c(c(O)c2)c(=O)cc(-c2ccc(O)cc2)o3)C(O)C(O)C1O,577.15628,[M-H]-,45.0,test,CC1OC(Oc2cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc3c2C2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O +552256,CC1OC(Oc2ccc(-c3cc(=O)c4c(O)cc(OC5OC(CO)C(O)C(O)C5O)cc4o3)cc2)C(O)C(O)C1O,577.15628,[M-H]-,20.0,test,CC1OC(Oc2ccc(-c3cc(=O)c4c(O)cc(OC5OC(CO)C(O)C(O)C5O)cc4o3)cc2)C(O)C(O)C1O +552257,CC1OC(Oc2ccc(-c3cc(=O)c4c(O)cc(OC5OC(CO)C(O)C(O)C5O)cc4o3)cc2)C(O)C(O)C1O,577.15628,[M-H]-,20.0,test,CC1OC(Oc2ccc(-c3cc(=O)c4c(O)cc(OC5OC(CO)C(O)C(O)C5O)cc4o3)cc2)C(O)C(O)C1O +552258,CC1OC(Oc2ccc(-c3cc(=O)c4c(O)cc(OC5OC(CO)C(O)C(O)C5O)cc4o3)cc2)C(O)C(O)C1O,577.15628,[M-H]-,60.0,test,CC1OC(Oc2ccc(-c3cc(=O)c4c(O)cc(OC5OC(CO)C(O)C(O)C5O)cc4o3)cc2)C(O)C(O)C1O +552259,CC1OC(Oc2ccc(-c3cc(=O)c4c(O)cc(OC5OC(CO)C(O)C(O)C5O)cc4o3)cc2)C(O)C(O)C1O,577.15628,[M-H]-,20.0,test,CC1OC(Oc2ccc(-c3cc(=O)c4c(O)cc(OC5OC(CO)C(O)C(O)C5O)cc4o3)cc2)C(O)C(O)C1O +552260,CC1OC(Oc2ccc(-c3cc(=O)c4c(O)cc(OC5OC(CO)C(O)C(O)C5O)cc4o3)cc2)C(O)C(O)C1O,577.15628,[M-H]-,45.0,test,CC1OC(Oc2ccc(-c3cc(=O)c4c(O)cc(OC5OC(CO)C(O)C(O)C5O)cc4o3)cc2)C(O)C(O)C1O +552261,CC1OC(Oc2ccc(-c3cc(=O)c4c(O)cc(OC5OC(CO)C(O)C(O)C5O)cc4o3)cc2)C(O)C(O)C1O,623.16176,[M+FA]-,20.0,test,CC1OC(Oc2ccc(-c3cc(=O)c4c(O)cc(OC5OC(CO)C(O)C(O)C5O)cc4o3)cc2)C(O)C(O)C1O +552262,CC1OC(Oc2ccc(-c3cc(=O)c4c(O)cc(OC5OC(CO)C(O)C(O)C5O)cc4o3)cc2)C(O)C(O)C1O,623.16176,[M+FA]-,20.0,test,CC1OC(Oc2ccc(-c3cc(=O)c4c(O)cc(OC5OC(CO)C(O)C(O)C5O)cc4o3)cc2)C(O)C(O)C1O +552263,CC1OC(Oc2ccc(-c3cc(=O)c4c(O)cc(OC5OC(CO)C(O)C(O)C5O)cc4o3)cc2)C(O)C(O)C1O,623.16176,[M+FA]-,60.0,test,CC1OC(Oc2ccc(-c3cc(=O)c4c(O)cc(OC5OC(CO)C(O)C(O)C5O)cc4o3)cc2)C(O)C(O)C1O +552264,CC1OC(Oc2ccc(-c3cc(=O)c4c(O)cc(OC5OC(CO)C(O)C(O)C5O)cc4o3)cc2)C(O)C(O)C1O,623.16176,[M+FA]-,20.0,test,CC1OC(Oc2ccc(-c3cc(=O)c4c(O)cc(OC5OC(CO)C(O)C(O)C5O)cc4o3)cc2)C(O)C(O)C1O +552265,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,577.15628,[M-H]-,20.0,test,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O +552266,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,577.15628,[M-H]-,20.0,test,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O +552267,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,577.15628,[M-H]-,60.0,test,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O +552268,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,577.15628,[M-H]-,30.0,test,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O +552269,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,577.15628,[M-H]-,20.0,test,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O +552270,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,623.16176,[M+FA]-,20.0,test,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O +552271,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,623.16176,[M+FA]-,60.0,test,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O +552272,COc1cc(O)c2c(=O)c(O[C@@H]3O[C@@H](CO)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(-c3ccc(O)cc3)oc2c1,577.15628,[M-H]-,20.0,test,COc1cc(O)c2c(=O)c(O[C@@H]3O[C@@H](CO)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(-c3ccc(O)cc3)oc2c1 +552273,COc1cc(O)c2c(=O)c(O[C@@H]3O[C@@H](CO)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(-c3ccc(O)cc3)oc2c1,577.15628,[M-H]-,20.0,test,COc1cc(O)c2c(=O)c(O[C@@H]3O[C@@H](CO)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(-c3ccc(O)cc3)oc2c1 +552274,COc1cc(O)c2c(=O)c(O[C@@H]3O[C@@H](CO)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(-c3ccc(O)cc3)oc2c1,577.15628,[M-H]-,60.0,test,COc1cc(O)c2c(=O)c(O[C@@H]3O[C@@H](CO)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(-c3ccc(O)cc3)oc2c1 +552275,COc1cc(O)c2c(=O)c(O[C@@H]3O[C@@H](CO)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(-c3ccc(O)cc3)oc2c1,577.15628,[M-H]-,20.0,test,COc1cc(O)c2c(=O)c(O[C@@H]3O[C@@H](CO)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(-c3ccc(O)cc3)oc2c1 +552276,COc1cc(O)c2c(=O)c(O[C@@H]3O[C@@H](CO)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(-c3ccc(O)cc3)oc2c1,577.15628,[M-H]-,45.0,test,COc1cc(O)c2c(=O)c(O[C@@H]3O[C@@H](CO)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(-c3ccc(O)cc3)oc2c1 +552277,COc1cc(O)c2c(=O)c(O[C@@H]3O[C@@H](CO)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(-c3ccc(O)cc3)oc2c1,577.15628,[M-H]-,60.0,test,COc1cc(O)c2c(=O)c(O[C@@H]3O[C@@H](CO)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(-c3ccc(O)cc3)oc2c1 +552278,COc1cc(O)c2c(=O)c(O[C@@H]3O[C@@H](CO)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(-c3ccc(O)cc3)oc2c1,577.15628,[M-H]-,20.0,test,COc1cc(O)c2c(=O)c(O[C@@H]3O[C@@H](CO)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(-c3ccc(O)cc3)oc2c1 +552279,COc1cc(O)c2c(=O)c(O[C@@H]3O[C@@H](CO)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(-c3ccc(O)cc3)oc2c1,577.15628,[M-H]-,45.0,test,COc1cc(O)c2c(=O)c(O[C@@H]3O[C@@H](CO)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(-c3ccc(O)cc3)oc2c1 +552280,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2c2c(O)c3c(cc2O)oc(-c2ccc(O)cc2)cc3=O)[C@H](O)[C@H](O)[C@H]1O,577.15628,[M-H]-,20.0,test,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2c2c(O)cc3oc(-c4ccc(O)cc4)cc(=O)c3c2O)[C@H](O)[C@H](O)[C@H]1O +552281,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2c2c(O)c3c(cc2O)oc(-c2ccc(O)cc2)cc3=O)[C@H](O)[C@H](O)[C@H]1O,577.15628,[M-H]-,20.0,test,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2c2c(O)cc3oc(-c4ccc(O)cc4)cc(=O)c3c2O)[C@H](O)[C@H](O)[C@H]1O +552282,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2c2c(O)c3c(cc2O)oc(-c2ccc(O)cc2)cc3=O)[C@H](O)[C@H](O)[C@H]1O,577.15628,[M-H]-,60.0,test,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2c2c(O)cc3oc(-c4ccc(O)cc4)cc(=O)c3c2O)[C@H](O)[C@H](O)[C@H]1O +552283,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2c2c(O)c3c(cc2O)oc(-c2ccc(O)cc2)cc3=O)[C@H](O)[C@H](O)[C@H]1O,577.15628,[M-H]-,20.0,test,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2c2c(O)cc3oc(-c4ccc(O)cc4)cc(=O)c3c2O)[C@H](O)[C@H](O)[C@H]1O +552284,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2c2c(O)c3c(cc2O)oc(-c2ccc(O)cc2)cc3=O)[C@H](O)[C@H](O)[C@H]1O,577.15628,[M-H]-,45.0,test,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2c2c(O)cc3oc(-c4ccc(O)cc4)cc(=O)c3c2O)[C@H](O)[C@H](O)[C@H]1O +552285,COc1c2C(=O)c3ccccc3C(=O)c2cc(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c1CO,623.16176,[M+FA]-,20.0,test,COc1c(CO)c(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc2c1C(=O)c1ccccc1C2=O +552286,COc1c2C(=O)c3ccccc3C(=O)c2cc(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c1CO,623.16176,[M+FA]-,20.0,test,COc1c(CO)c(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc2c1C(=O)c1ccccc1C2=O +552287,COc1c2C(=O)c3ccccc3C(=O)c2cc(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c1CO,623.16176,[M+FA]-,60.0,test,COc1c(CO)c(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc2c1C(=O)c1ccccc1C2=O +552288,COc1c2C(=O)c3ccccc3C(=O)c2cc(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c1CO,623.16176,[M+FA]-,15.0,test,COc1c(CO)c(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc2c1C(=O)c1ccccc1C2=O +552289,COc1c2C(=O)c3ccccc3C(=O)c2cc(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c1CO,623.16176,[M+FA]-,20.0,test,COc1c(CO)c(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc2c1C(=O)c1ccccc1C2=O +552290,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2c2c(O)c3c(cc2O)oc(-c2ccc(O)cc2)cc3=O)[C@H](O)[C@H](O)[C@H]1O,579.17083,[M+H]+,20.0,test,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2c2c(O)cc3oc(-c4ccc(O)cc4)cc(=O)c3c2O)[C@H](O)[C@H](O)[C@H]1O +552291,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2c2c(O)c3c(cc2O)oc(-c2ccc(O)cc2)cc3=O)[C@H](O)[C@H](O)[C@H]1O,579.17083,[M+H]+,20.0,test,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2c2c(O)cc3oc(-c4ccc(O)cc4)cc(=O)c3c2O)[C@H](O)[C@H](O)[C@H]1O +552292,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2c2c(O)c3c(cc2O)oc(-c2ccc(O)cc2)cc3=O)[C@H](O)[C@H](O)[C@H]1O,579.17083,[M+H]+,60.0,test,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2c2c(O)cc3oc(-c4ccc(O)cc4)cc(=O)c3c2O)[C@H](O)[C@H](O)[C@H]1O +552293,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2c2c(O)c3c(cc2O)oc(-c2ccc(O)cc2)cc3=O)[C@H](O)[C@H](O)[C@H]1O,579.17083,[M+H]+,15.0,test,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2c2c(O)cc3oc(-c4ccc(O)cc4)cc(=O)c3c2O)[C@H](O)[C@H](O)[C@H]1O +552294,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2c2c(O)c3c(cc2O)oc(-c2ccc(O)cc2)cc3=O)[C@H](O)[C@H](O)[C@H]1O,579.17083,[M+H]+,20.0,test,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2c2c(O)cc3oc(-c4ccc(O)cc4)cc(=O)c3c2O)[C@H](O)[C@H](O)[C@H]1O +552295,C[C@@H]1O[C@@H](c2c3oc(-c4ccc(O)cc4)cc(=O)c3c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2O)[C@H](O)[C@H](O)[C@H]1O,579.17083,[M+H]+,20.0,test,C[C@@H]1O[C@@H](c2c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)[C@H](O)[C@H](O)[C@H]1O +552296,C[C@@H]1O[C@@H](c2c3oc(-c4ccc(O)cc4)cc(=O)c3c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2O)[C@H](O)[C@H](O)[C@H]1O,579.17083,[M+H]+,20.0,test,C[C@@H]1O[C@@H](c2c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)[C@H](O)[C@H](O)[C@H]1O +552297,C[C@@H]1O[C@@H](c2c3oc(-c4ccc(O)cc4)cc(=O)c3c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2O)[C@H](O)[C@H](O)[C@H]1O,579.17083,[M+H]+,15.0,test,C[C@@H]1O[C@@H](c2c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)[C@H](O)[C@H](O)[C@H]1O +552298,C[C@@H]1O[C@@H](c2c3oc(-c4ccc(O)cc4)cc(=O)c3c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2O)[C@H](O)[C@H](O)[C@H]1O,579.17083,[M+H]+,60.0,test,C[C@@H]1O[C@@H](c2c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)[C@H](O)[C@H](O)[C@H]1O +552299,C[C@@H]1O[C@@H](c2c3oc(-c4ccc(O)cc4)cc(=O)c3c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2O)[C@H](O)[C@H](O)[C@H]1O,579.17083,[M+H]+,30.0,test,C[C@@H]1O[C@@H](c2c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)[C@H](O)[C@H](O)[C@H]1O +552300,C[C@@H]1O[C@@H](c2c3oc(-c4ccc(O)cc4)cc(=O)c3c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2O)[C@H](O)[C@H](O)[C@H]1O,579.17083,[M+H]+,20.0,test,C[C@@H]1O[C@@H](c2c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)[C@H](O)[C@H](O)[C@H]1O +552301,C[C@@H]1O[C@@H](c2c3oc(-c4ccc(O)cc4)cc(=O)c3c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2O)[C@H](O)[C@H](O)[C@H]1O,579.17083,[M+H]+,60.0,test,C[C@@H]1O[C@@H](c2c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)[C@H](O)[C@H](O)[C@H]1O +552302,C[C@@H]1O[C@@H](c2c3oc(-c4ccc(O)cc4)cc(=O)c3c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2O)[C@H](O)[C@H](O)[C@H]1O,579.17083,[M+H]+,20.0,test,C[C@@H]1O[C@@H](c2c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)[C@H](O)[C@H](O)[C@H]1O +552303,O=c1cc(-c2ccccc2)oc2c(C3OC(CO)C(O)C(O)C3O)c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12,579.17083,[M+H]+,20.0,test,O=c1cc(-c2ccccc2)oc2c(C3OC(CO)C(O)C(O)C3O)c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12 +552304,O=c1cc(-c2ccccc2)oc2c(C3OC(CO)C(O)C(O)C3O)c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12,579.17083,[M+H]+,20.0,test,O=c1cc(-c2ccccc2)oc2c(C3OC(CO)C(O)C(O)C3O)c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12 +552305,O=c1cc(-c2ccccc2)oc2c(C3OC(CO)C(O)C(O)C3O)c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12,579.17083,[M+H]+,60.0,test,O=c1cc(-c2ccccc2)oc2c(C3OC(CO)C(O)C(O)C3O)c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12 +552306,O=c1cc(-c2ccccc2)oc2c(C3OC(CO)C(O)C(O)C3O)c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12,579.17083,[M+H]+,15.0,test,O=c1cc(-c2ccccc2)oc2c(C3OC(CO)C(O)C(O)C3O)c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12 +552307,O=c1cc(-c2ccccc2)oc2c(C3OC(CO)C(O)C(O)C3O)c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12,579.17083,[M+H]+,20.0,test,O=c1cc(-c2ccccc2)oc2c(C3OC(CO)C(O)C(O)C3O)c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12 +552308,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,579.17083,[M+H]+,20.0,test,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O +552309,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,579.17083,[M+H]+,20.0,test,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O +552310,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,579.17083,[M+H]+,60.0,test,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O +552311,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,579.17083,[M+H]+,15.0,test,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O +552312,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,579.17083,[M+H]+,20.0,test,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O +552313,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,579.17083,[M+H]+,60.0,test,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O +552314,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,579.17083,[M+H]+,15.0,test,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O +552315,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,579.17083,[M+H]+,20.0,test,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O +552316,COc1cc(O)c2c(=O)c(O[C@@H]3O[C@@H](CO)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(-c3ccc(O)cc3)oc2c1,579.17083,[M+H]+,20.0,test,COc1cc(O)c2c(=O)c(O[C@@H]3O[C@@H](CO)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(-c3ccc(O)cc3)oc2c1 +552317,COc1cc(O)c2c(=O)c(O[C@@H]3O[C@@H](CO)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(-c3ccc(O)cc3)oc2c1,579.17083,[M+H]+,20.0,test,COc1cc(O)c2c(=O)c(O[C@@H]3O[C@@H](CO)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(-c3ccc(O)cc3)oc2c1 +552318,COc1cc(O)c2c(=O)c(O[C@@H]3O[C@@H](CO)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(-c3ccc(O)cc3)oc2c1,579.17083,[M+H]+,60.0,test,COc1cc(O)c2c(=O)c(O[C@@H]3O[C@@H](CO)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(-c3ccc(O)cc3)oc2c1 +552319,COc1cc(O)c2c(=O)c(O[C@@H]3O[C@@H](CO)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(-c3ccc(O)cc3)oc2c1,579.17083,[M+H]+,15.0,test,COc1cc(O)c2c(=O)c(O[C@@H]3O[C@@H](CO)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(-c3ccc(O)cc3)oc2c1 +552320,COc1cc(O)c2c(=O)c(O[C@@H]3O[C@@H](CO)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(-c3ccc(O)cc3)oc2c1,579.17083,[M+H]+,20.0,test,COc1cc(O)c2c(=O)c(O[C@@H]3O[C@@H](CO)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(-c3ccc(O)cc3)oc2c1 +552321,COc1cc(O)c2c(=O)c(O[C@@H]3O[C@@H](CO)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(-c3ccc(O)cc3)oc2c1,579.17083,[M+H]+,60.0,test,COc1cc(O)c2c(=O)c(O[C@@H]3O[C@@H](CO)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(-c3ccc(O)cc3)oc2c1 +552322,COc1cc(O)c2c(=O)c(O[C@@H]3O[C@@H](CO)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(-c3ccc(O)cc3)oc2c1,579.17083,[M+H]+,15.0,test,COc1cc(O)c2c(=O)c(O[C@@H]3O[C@@H](CO)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(-c3ccc(O)cc3)oc2c1 +552323,COc1cc(O)c2c(=O)c(O[C@@H]3O[C@@H](CO)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(-c3ccc(O)cc3)oc2c1,579.17083,[M+H]+,20.0,test,COc1cc(O)c2c(=O)c(O[C@@H]3O[C@@H](CO)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(-c3ccc(O)cc3)oc2c1 +552324,CC1OC(Oc2ccc(-c3cc(=O)c4c(O)cc(OC5OC(CO)C(O)C(O)C5O)cc4o3)cc2)C(O)C(O)C1O,579.17083,[M+H]+,20.0,test,CC1OC(Oc2ccc(-c3cc(=O)c4c(O)cc(OC5OC(CO)C(O)C(O)C5O)cc4o3)cc2)C(O)C(O)C1O +552325,CC1OC(Oc2ccc(-c3cc(=O)c4c(O)cc(OC5OC(CO)C(O)C(O)C5O)cc4o3)cc2)C(O)C(O)C1O,579.17083,[M+H]+,20.0,test,CC1OC(Oc2ccc(-c3cc(=O)c4c(O)cc(OC5OC(CO)C(O)C(O)C5O)cc4o3)cc2)C(O)C(O)C1O +552326,CC1OC(Oc2ccc(-c3cc(=O)c4c(O)cc(OC5OC(CO)C(O)C(O)C5O)cc4o3)cc2)C(O)C(O)C1O,579.17083,[M+H]+,60.0,test,CC1OC(Oc2ccc(-c3cc(=O)c4c(O)cc(OC5OC(CO)C(O)C(O)C5O)cc4o3)cc2)C(O)C(O)C1O +552327,CC1OC(Oc2ccc(-c3cc(=O)c4c(O)cc(OC5OC(CO)C(O)C(O)C5O)cc4o3)cc2)C(O)C(O)C1O,579.17083,[M+H]+,30.0,test,CC1OC(Oc2ccc(-c3cc(=O)c4c(O)cc(OC5OC(CO)C(O)C(O)C5O)cc4o3)cc2)C(O)C(O)C1O +552328,CC1OC(Oc2ccc(-c3cc(=O)c4c(O)cc(OC5OC(CO)C(O)C(O)C5O)cc4o3)cc2)C(O)C(O)C1O,579.17083,[M+H]+,20.0,test,CC1OC(Oc2ccc(-c3cc(=O)c4c(O)cc(OC5OC(CO)C(O)C(O)C5O)cc4o3)cc2)C(O)C(O)C1O +552329,CC1OC(Oc2ccc(-c3cc(=O)c4c(O)cc(OC5OC(CO)C(O)C(O)C5O)cc4o3)cc2)C(O)C(O)C1O,579.17083,[M+H]+,60.0,test,CC1OC(Oc2ccc(-c3cc(=O)c4c(O)cc(OC5OC(CO)C(O)C(O)C5O)cc4o3)cc2)C(O)C(O)C1O +552330,CC1OC(Oc2ccc(-c3cc(=O)c4c(O)cc(OC5OC(CO)C(O)C(O)C5O)cc4o3)cc2)C(O)C(O)C1O,579.17083,[M+H]+,30.0,test,CC1OC(Oc2ccc(-c3cc(=O)c4c(O)cc(OC5OC(CO)C(O)C(O)C5O)cc4o3)cc2)C(O)C(O)C1O +552331,CC1OC(Oc2ccc(-c3cc(=O)c4c(O)cc(OC5OC(CO)C(O)C(O)C5O)cc4o3)cc2)C(O)C(O)C1O,579.17083,[M+H]+,20.0,test,CC1OC(Oc2ccc(-c3cc(=O)c4c(O)cc(OC5OC(CO)C(O)C(O)C5O)cc4o3)cc2)C(O)C(O)C1O +552332,COc1c2C(=O)c3ccccc3C(=O)c2cc(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c1CO,579.17083,[M+H]+,20.0,test,COc1c(CO)c(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc2c1C(=O)c1ccccc1C2=O +552333,COc1c2C(=O)c3ccccc3C(=O)c2cc(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c1CO,579.17083,[M+H]+,20.0,test,COc1c(CO)c(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc2c1C(=O)c1ccccc1C2=O +552334,COc1c2C(=O)c3ccccc3C(=O)c2cc(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c1CO,579.17083,[M+H]+,60.0,test,COc1c(CO)c(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc2c1C(=O)c1ccccc1C2=O +552335,COc1c2C(=O)c3ccccc3C(=O)c2cc(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c1CO,579.17083,[M+H]+,15.0,test,COc1c(CO)c(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc2c1C(=O)c1ccccc1C2=O +552336,COc1c2C(=O)c3ccccc3C(=O)c2cc(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c1CO,579.17083,[M+H]+,20.0,test,COc1c(CO)c(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc2c1C(=O)c1ccccc1C2=O +552337,COc1c2C(=O)c3ccccc3C(=O)c2cc(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c1CO,596.19738,[M+NH4]+,20.0,test,COc1c(CO)c(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc2c1C(=O)c1ccccc1C2=O +552338,COc1c2C(=O)c3ccccc3C(=O)c2cc(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c1CO,596.19738,[M+NH4]+,20.0,test,COc1c(CO)c(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc2c1C(=O)c1ccccc1C2=O +552339,COc1c2C(=O)c3ccccc3C(=O)c2cc(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c1CO,596.19738,[M+NH4]+,60.0,test,COc1c(CO)c(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc2c1C(=O)c1ccccc1C2=O +552340,COc1c2C(=O)c3ccccc3C(=O)c2cc(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c1CO,596.19738,[M+NH4]+,15.0,test,COc1c(CO)c(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc2c1C(=O)c1ccccc1C2=O +552341,COc1c2C(=O)c3ccccc3C(=O)c2cc(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c1CO,596.19738,[M+NH4]+,20.0,test,COc1c(CO)c(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc2c1C(=O)c1ccccc1C2=O +552342,CC1OC(Oc2c(C3OC(CO)C(O)C(O)C3O)c3c(c(O)c2)c(=O)cc(-c2ccc(O)cc2)o3)C(O)C(O)C1O,579.17083,[M+H]+,20.0,test,CC1OC(Oc2cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc3c2C2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O +552343,CC1OC(Oc2c(C3OC(CO)C(O)C(O)C3O)c3c(c(O)c2)c(=O)cc(-c2ccc(O)cc2)o3)C(O)C(O)C1O,579.17083,[M+H]+,20.0,test,CC1OC(Oc2cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc3c2C2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O +552344,CC1OC(Oc2c(C3OC(CO)C(O)C(O)C3O)c3c(c(O)c2)c(=O)cc(-c2ccc(O)cc2)o3)C(O)C(O)C1O,579.17083,[M+H]+,60.0,test,CC1OC(Oc2cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc3c2C2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O +552345,CC1OC(Oc2c(C3OC(CO)C(O)C(O)C3O)c3c(c(O)c2)c(=O)cc(-c2ccc(O)cc2)o3)C(O)C(O)C1O,579.17083,[M+H]+,30.0,test,CC1OC(Oc2cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc3c2C2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O +552346,CC1OC(Oc2c(C3OC(CO)C(O)C(O)C3O)c3c(c(O)c2)c(=O)cc(-c2ccc(O)cc2)o3)C(O)C(O)C1O,579.17083,[M+H]+,20.0,test,CC1OC(Oc2cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc3c2C2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O +552347,CC1OC(Oc2c(C3OC(CO)C(O)C(O)C3O)c3c(c(O)c2)c(=O)cc(-c2ccc(O)cc2)o3)C(O)C(O)C1O,579.17083,[M+H]+,60.0,test,CC1OC(Oc2cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc3c2C2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O +552348,CC1OC(Oc2c(C3OC(CO)C(O)C(O)C3O)c3c(c(O)c2)c(=O)cc(-c2ccc(O)cc2)o3)C(O)C(O)C1O,579.17083,[M+H]+,30.0,test,CC1OC(Oc2cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc3c2C2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O +552349,CC1OC(Oc2c(C3OC(CO)C(O)C(O)C3O)c3c(c(O)c2)c(=O)cc(-c2ccc(O)cc2)o3)C(O)C(O)C1O,579.17083,[M+H]+,20.0,test,CC1OC(Oc2cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc3c2C2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O +552350,O=c1c(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)coc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12,577.15628,[M-H]-,20.0,test,O=c1c(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)coc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12 +552351,O=c1c(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)coc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12,577.15628,[M-H]-,20.0,test,O=c1c(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)coc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12 +552352,O=c1c(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)coc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12,577.15628,[M-H]-,45.0,test,O=c1c(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)coc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12 +552353,O=c1c(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)coc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12,577.15628,[M-H]-,60.0,test,O=c1c(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)coc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12 +552354,O=c1c(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)coc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12,577.15628,[M-H]-,20.0,test,O=c1c(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)coc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12 +552355,O=c1c(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)coc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12,577.15628,[M-H]-,60.0,test,O=c1c(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)coc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12 +552356,O=c1c(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)coc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12,577.15628,[M-H]-,45.0,test,O=c1c(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)coc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12 +552357,O=c1c(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)coc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12,577.15628,[M-H]-,20.0,test,O=c1c(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)coc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12 +552358,O=c1cc(-c2ccccc2)oc2cc(O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,623.16176,[M+FA]-,20.0,test,O=c1cc(-c2ccccc2)oc2cc(O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12 +552359,O=c1cc(-c2ccccc2)oc2cc(O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,623.16176,[M+FA]-,20.0,test,O=c1cc(-c2ccccc2)oc2cc(O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12 +552360,O=c1cc(-c2ccccc2)oc2cc(O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,623.16176,[M+FA]-,60.0,test,O=c1cc(-c2ccccc2)oc2cc(O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12 +552361,O=c1cc(-c2ccccc2)oc2cc(O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,623.16176,[M+FA]-,15.0,test,O=c1cc(-c2ccccc2)oc2cc(O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12 +552362,O=c1cc(-c2ccccc2)oc2cc(O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,623.16176,[M+FA]-,20.0,test,O=c1cc(-c2ccccc2)oc2cc(O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12 +552363,O=c1cc(-c2ccccc2)oc2cc(O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,623.16176,[M+FA]-,60.0,test,O=c1cc(-c2ccccc2)oc2cc(O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12 +552364,O=c1cc(-c2ccccc2)oc2cc(O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,623.16176,[M+FA]-,20.0,test,O=c1cc(-c2ccccc2)oc2cc(O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12 +552365,O=c1cc(-c2ccccc2)oc2cc(O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,623.16176,[M+FA]-,15.0,test,O=c1cc(-c2ccccc2)oc2cc(O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12 +552366,COc1cc2c(=O)c(-c3ccc(O)cc3)coc2cc1O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,613.13296,[M+Cl]-,20.0,test,COc1cc2c(=O)c(-c3ccc(O)cc3)coc2cc1O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +552367,COc1cc2c(=O)c(-c3ccc(O)cc3)coc2cc1O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,613.13296,[M+Cl]-,20.0,test,COc1cc2c(=O)c(-c3ccc(O)cc3)coc2cc1O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +552368,COc1cc2c(=O)c(-c3ccc(O)cc3)coc2cc1O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,613.13296,[M+Cl]-,60.0,test,COc1cc2c(=O)c(-c3ccc(O)cc3)coc2cc1O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +552369,COc1cc2c(=O)c(-c3ccc(O)cc3)coc2cc1O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,623.16176,[M+FA]-,20.0,test,COc1cc2c(=O)c(-c3ccc(O)cc3)coc2cc1O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +552370,COc1cc2c(=O)c(-c3ccc(O)cc3)coc2cc1O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,623.16176,[M+FA]-,20.0,test,COc1cc2c(=O)c(-c3ccc(O)cc3)coc2cc1O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +552371,COc1cc2c(=O)c(-c3ccc(O)cc3)coc2cc1O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,623.16176,[M+FA]-,60.0,test,COc1cc2c(=O)c(-c3ccc(O)cc3)coc2cc1O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +552372,COc1cc2c(=O)c(-c3ccc(O)cc3)coc2cc1O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,623.16176,[M+FA]-,60.0,test,COc1cc2c(=O)c(-c3ccc(O)cc3)coc2cc1O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +552373,C[C@@H]1O[C@@H](c2c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3oc(-c4ccc(O)cc4)cc(=O)c3c2O)[C@H](O)[C@H](O)[C@H]1O,577.15628,[M-H]-,20.0,test,C[C@@H]1O[C@@H](c2c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3oc(-c4ccc(O)cc4)cc(=O)c3c2O)[C@H](O)[C@H](O)[C@H]1O +552374,C[C@@H]1O[C@@H](c2c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3oc(-c4ccc(O)cc4)cc(=O)c3c2O)[C@H](O)[C@H](O)[C@H]1O,577.15628,[M-H]-,20.0,test,C[C@@H]1O[C@@H](c2c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3oc(-c4ccc(O)cc4)cc(=O)c3c2O)[C@H](O)[C@H](O)[C@H]1O +552375,C[C@@H]1O[C@@H](c2c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3oc(-c4ccc(O)cc4)cc(=O)c3c2O)[C@H](O)[C@H](O)[C@H]1O,577.15628,[M-H]-,45.0,test,C[C@@H]1O[C@@H](c2c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3oc(-c4ccc(O)cc4)cc(=O)c3c2O)[C@H](O)[C@H](O)[C@H]1O +552376,C[C@@H]1O[C@@H](c2c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3oc(-c4ccc(O)cc4)cc(=O)c3c2O)[C@H](O)[C@H](O)[C@H]1O,577.15628,[M-H]-,60.0,test,C[C@@H]1O[C@@H](c2c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3oc(-c4ccc(O)cc4)cc(=O)c3c2O)[C@H](O)[C@H](O)[C@H]1O +552377,C[C@@H]1O[C@@H](c2c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3oc(-c4ccc(O)cc4)cc(=O)c3c2O)[C@H](O)[C@H](O)[C@H]1O,577.15628,[M-H]-,60.0,test,C[C@@H]1O[C@@H](c2c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3oc(-c4ccc(O)cc4)cc(=O)c3c2O)[C@H](O)[C@H](O)[C@H]1O +552378,C[C@@H]1O[C@@H](c2c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3oc(-c4ccc(O)cc4)cc(=O)c3c2O)[C@H](O)[C@H](O)[C@H]1O,577.15628,[M-H]-,45.0,test,C[C@@H]1O[C@@H](c2c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3oc(-c4ccc(O)cc4)cc(=O)c3c2O)[C@H](O)[C@H](O)[C@H]1O +552379,COc1cc(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1,577.15628,[M-H]-,20.0,test,COc1cc(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1 +552380,COc1cc(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1,577.15628,[M-H]-,20.0,test,COc1cc(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1 +552381,COc1cc(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1,577.15628,[M-H]-,45.0,test,COc1cc(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1 +552382,COc1cc(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1,577.15628,[M-H]-,60.0,test,COc1cc(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1 +552383,COc1cc(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1,577.15628,[M-H]-,20.0,test,COc1cc(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1 +552384,COc1cc(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1,577.15628,[M-H]-,60.0,test,COc1cc(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1 +552385,COc1cc(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1,577.15628,[M-H]-,45.0,test,COc1cc(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1 +552386,COc1cc(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1,577.15628,[M-H]-,20.0,test,COc1cc(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1 +552387,COc1cc2c(=O)c(-c3ccc(O)cc3)coc2cc1O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,579.17083,[M+H]+,20.0,test,COc1cc2c(=O)c(-c3ccc(O)cc3)coc2cc1O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +552388,COc1cc2c(=O)c(-c3ccc(O)cc3)coc2cc1O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,579.17083,[M+H]+,20.0,test,COc1cc2c(=O)c(-c3ccc(O)cc3)coc2cc1O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +552389,COc1cc2c(=O)c(-c3ccc(O)cc3)coc2cc1O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,579.17083,[M+H]+,60.0,test,COc1cc2c(=O)c(-c3ccc(O)cc3)coc2cc1O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +552390,COc1cc2c(=O)c(-c3ccc(O)cc3)coc2cc1O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,579.17083,[M+H]+,15.0,test,COc1cc2c(=O)c(-c3ccc(O)cc3)coc2cc1O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +552391,COc1cc2c(=O)c(-c3ccc(O)cc3)coc2cc1O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,579.17083,[M+H]+,20.0,test,COc1cc2c(=O)c(-c3ccc(O)cc3)coc2cc1O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +552392,COc1cc2c(=O)c(-c3ccc(O)cc3)coc2cc1O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,579.17083,[M+H]+,15.0,test,COc1cc2c(=O)c(-c3ccc(O)cc3)coc2cc1O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +552393,COc1cc2c(=O)c(-c3ccc(O)cc3)coc2cc1O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,579.17083,[M+H]+,20.0,test,COc1cc2c(=O)c(-c3ccc(O)cc3)coc2cc1O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +552394,COc1cc2c(=O)c(-c3ccc(O)cc3)coc2cc1O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,579.17083,[M+H]+,60.0,test,COc1cc2c(=O)c(-c3ccc(O)cc3)coc2cc1O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +552395,COc1cc(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1,579.17083,[M+H]+,20.0,test,COc1cc(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1 +552396,COc1cc(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1,579.17083,[M+H]+,20.0,test,COc1cc(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1 +552397,COc1cc(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1,579.17083,[M+H]+,60.0,test,COc1cc(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1 +552398,COc1cc(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1,579.17083,[M+H]+,15.0,test,COc1cc(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1 +552399,COc1cc(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1,579.17083,[M+H]+,20.0,test,COc1cc(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1 +552400,COc1cc(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1,579.17083,[M+H]+,20.0,test,COc1cc(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1 +552401,COc1cc(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1,579.17083,[M+H]+,15.0,test,COc1cc(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1 +552402,COc1cc(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1,579.17083,[M+H]+,60.0,test,COc1cc(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1 +552403,O=c1c(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)coc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12,579.17083,[M+H]+,20.0,test,O=c1c(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)coc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12 +552404,O=c1c(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)coc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12,579.17083,[M+H]+,20.0,test,O=c1c(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)coc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12 +552405,O=c1c(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)coc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12,579.17083,[M+H]+,60.0,test,O=c1c(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)coc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12 +552406,O=c1c(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)coc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12,579.17083,[M+H]+,30.0,test,O=c1c(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)coc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12 +552407,O=c1c(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)coc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12,579.17083,[M+H]+,20.0,test,O=c1c(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)coc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12 +552408,O=c1c(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)coc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12,579.17083,[M+H]+,60.0,test,O=c1c(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)coc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12 +552409,O=c1c(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)coc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12,579.17083,[M+H]+,30.0,test,O=c1c(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)coc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12 +552410,O=c1c(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)coc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12,579.17083,[M+H]+,20.0,test,O=c1c(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)coc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12 +552411,O=c1cc(-c2ccccc2)oc2cc(O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,579.17083,[M+H]+,20.0,test,O=c1cc(-c2ccccc2)oc2cc(O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12 +552412,O=c1cc(-c2ccccc2)oc2cc(O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,579.17083,[M+H]+,20.0,test,O=c1cc(-c2ccccc2)oc2cc(O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12 +552413,O=c1cc(-c2ccccc2)oc2cc(O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,579.17083,[M+H]+,60.0,test,O=c1cc(-c2ccccc2)oc2cc(O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12 +552414,O=c1cc(-c2ccccc2)oc2cc(O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,579.17083,[M+H]+,15.0,test,O=c1cc(-c2ccccc2)oc2cc(O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12 +552415,O=c1cc(-c2ccccc2)oc2cc(O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,579.17083,[M+H]+,20.0,test,O=c1cc(-c2ccccc2)oc2cc(O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12 +552416,O=c1cc(-c2ccccc2)oc2cc(O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,579.17083,[M+H]+,60.0,test,O=c1cc(-c2ccccc2)oc2cc(O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12 +552417,O=c1cc(-c2ccccc2)oc2cc(O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,579.17083,[M+H]+,20.0,test,O=c1cc(-c2ccccc2)oc2cc(O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12 +552418,O=c1cc(-c2ccccc2)oc2cc(O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,579.17083,[M+H]+,15.0,test,O=c1cc(-c2ccccc2)oc2cc(O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12 +552419,C[C@@H]1O[C@@H](c2c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3oc(-c4ccc(O)cc4)cc(=O)c3c2O)[C@H](O)[C@H](O)[C@H]1O,579.17083,[M+H]+,20.0,test,C[C@@H]1O[C@@H](c2c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3oc(-c4ccc(O)cc4)cc(=O)c3c2O)[C@H](O)[C@H](O)[C@H]1O +552420,C[C@@H]1O[C@@H](c2c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3oc(-c4ccc(O)cc4)cc(=O)c3c2O)[C@H](O)[C@H](O)[C@H]1O,579.17083,[M+H]+,20.0,test,C[C@@H]1O[C@@H](c2c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3oc(-c4ccc(O)cc4)cc(=O)c3c2O)[C@H](O)[C@H](O)[C@H]1O +552421,C[C@@H]1O[C@@H](c2c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3oc(-c4ccc(O)cc4)cc(=O)c3c2O)[C@H](O)[C@H](O)[C@H]1O,579.17083,[M+H]+,60.0,test,C[C@@H]1O[C@@H](c2c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3oc(-c4ccc(O)cc4)cc(=O)c3c2O)[C@H](O)[C@H](O)[C@H]1O +552422,C[C@@H]1O[C@@H](c2c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3oc(-c4ccc(O)cc4)cc(=O)c3c2O)[C@H](O)[C@H](O)[C@H]1O,579.17083,[M+H]+,30.0,test,C[C@@H]1O[C@@H](c2c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3oc(-c4ccc(O)cc4)cc(=O)c3c2O)[C@H](O)[C@H](O)[C@H]1O +552423,C[C@@H]1O[C@@H](c2c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3oc(-c4ccc(O)cc4)cc(=O)c3c2O)[C@H](O)[C@H](O)[C@H]1O,579.17083,[M+H]+,20.0,test,C[C@@H]1O[C@@H](c2c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3oc(-c4ccc(O)cc4)cc(=O)c3c2O)[C@H](O)[C@H](O)[C@H]1O +552424,C[C@@H]1O[C@@H](c2c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3oc(-c4ccc(O)cc4)cc(=O)c3c2O)[C@H](O)[C@H](O)[C@H]1O,579.17083,[M+H]+,60.0,test,C[C@@H]1O[C@@H](c2c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3oc(-c4ccc(O)cc4)cc(=O)c3c2O)[C@H](O)[C@H](O)[C@H]1O +552425,C[C@@H]1O[C@@H](c2c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3oc(-c4ccc(O)cc4)cc(=O)c3c2O)[C@H](O)[C@H](O)[C@H]1O,579.17083,[M+H]+,30.0,test,C[C@@H]1O[C@@H](c2c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3oc(-c4ccc(O)cc4)cc(=O)c3c2O)[C@H](O)[C@H](O)[C@H]1O +552426,C[C@@H]1O[C@@H](c2c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3oc(-c4ccc(O)cc4)cc(=O)c3c2O)[C@H](O)[C@H](O)[C@H]1O,579.17083,[M+H]+,20.0,test,C[C@@H]1O[C@@H](c2c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3oc(-c4ccc(O)cc4)cc(=O)c3c2O)[C@H](O)[C@H](O)[C@H]1O +552427,CCCCc1nc(C)c(CC(=S)N(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1,500.2238,[M-H]-,20.0,test,CCCCc1nc(C)c(CC(=S)N(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 +552428,CCCCc1nc(C)c(CC(=S)N(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1,500.2238,[M-H]-,20.0,test,CCCCc1nc(C)c(CC(=S)N(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 +552429,CCCCc1nc(C)c(CC(=S)N(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1,500.2238,[M-H]-,60.0,test,CCCCc1nc(C)c(CC(=S)N(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 +552430,CCCCc1nc(C)c(CC(=S)N(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1,500.2238,[M-H]-,30.0,test,CCCCc1nc(C)c(CC(=S)N(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 +552431,CCCCc1nc(C)c(CC(=S)N(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1,500.2238,[M-H]-,20.0,test,CCCCc1nc(C)c(CC(=S)N(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 +552432,CCCCc1nc(C)c(CC(=S)N(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1,502.23836,[M+H]+,20.0,test,CCCCc1nc(C)c(CC(=S)N(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 +552433,CCCCc1nc(C)c(CC(=S)N(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1,502.23836,[M+H]+,20.0,test,CCCCc1nc(C)c(CC(=S)N(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 +552434,CCCCc1nc(C)c(CC(=S)N(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1,502.23836,[M+H]+,60.0,test,CCCCc1nc(C)c(CC(=S)N(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 +552435,CCCCc1nc(C)c(CC(=S)N(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1,502.23836,[M+H]+,30.0,test,CCCCc1nc(C)c(CC(=S)N(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 +552436,CCCCc1nc(C)c(CC(=S)N(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1,502.23836,[M+H]+,20.0,test,CCCCc1nc(C)c(CC(=S)N(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 +552437,CCCCc1nc(C)c(CC(=S)N(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1,502.23836,[M+H]+,60.0,test,CCCCc1nc(C)c(CC(=S)N(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 +552438,CCCCc1nc(C)c(CC(=S)N(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1,502.23836,[M+H]+,30.0,test,CCCCc1nc(C)c(CC(=S)N(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 +552439,CCCCc1nc(C)c(CC(=S)N(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1,502.23836,[M+H]+,20.0,test,CCCCc1nc(C)c(CC(=S)N(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 +552440,CCCCc1nc(C)c(CC(=S)N(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1,500.2238,[M-H]-,20.0,test,CCCCc1nc(C)c(CC(=S)N(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 +552441,CCCCc1nc(C)c(CC(=S)N(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1,500.2238,[M-H]-,20.0,test,CCCCc1nc(C)c(CC(=S)N(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 +552442,CCCCc1nc(C)c(CC(=S)N(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1,500.2238,[M-H]-,60.0,test,CCCCc1nc(C)c(CC(=S)N(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 +552443,CCCCc1nc(C)c(CC(=S)N(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1,500.2238,[M-H]-,30.0,test,CCCCc1nc(C)c(CC(=S)N(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 +552444,CCCCc1nc(C)c(CC(=S)N(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1,500.2238,[M-H]-,20.0,test,CCCCc1nc(C)c(CC(=S)N(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 +552445,CCCCc1nc(C)c(CC(=S)N(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1,500.2238,[M-H]-,60.0,test,CCCCc1nc(C)c(CC(=S)N(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 +552446,CCCCc1nc(C)c(CC(=S)N(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1,500.2238,[M-H]-,30.0,test,CCCCc1nc(C)c(CC(=S)N(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 +552447,CCCCc1nc(C)c(CC(=S)N(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1,500.2238,[M-H]-,20.0,test,CCCCc1nc(C)c(CC(=S)N(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 +552448,CCCCc1nc(C)c(CC(=S)N(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1,502.23836,[M+H]+,20.0,test,CCCCc1nc(C)c(CC(=S)N(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 +552449,CCCCc1nc(C)c(CC(=S)N(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1,502.23836,[M+H]+,20.0,test,CCCCc1nc(C)c(CC(=S)N(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 +552450,CCCCc1nc(C)c(CC(=S)N(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1,502.23836,[M+H]+,60.0,test,CCCCc1nc(C)c(CC(=S)N(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 +552451,CCCCc1nc(C)c(CC(=S)N(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1,502.23836,[M+H]+,30.0,test,CCCCc1nc(C)c(CC(=S)N(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 +552452,CCCCc1nc(C)c(CC(=S)N(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1,502.23836,[M+H]+,20.0,test,CCCCc1nc(C)c(CC(=S)N(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 +552453,COc1ccccc1N1CCN(c2cc(SCC(=O)NC(C)CCc3ccccc3)ncn2)CC1,536.2337,[M+FA]-,20.0,test,COc1ccccc1N1CCN(c2cc(SCC(=O)NC(C)CCc3ccccc3)ncn2)CC1 +552454,COc1ccccc1N1CCN(c2cc(SCC(=O)NC(C)CCc3ccccc3)ncn2)CC1,536.2337,[M+FA]-,20.0,test,COc1ccccc1N1CCN(c2cc(SCC(=O)NC(C)CCc3ccccc3)ncn2)CC1 +552455,COc1ccccc1N1CCN(c2cc(SCC(=O)NC(C)CCc3ccccc3)ncn2)CC1,536.2337,[M+FA]-,60.0,test,COc1ccccc1N1CCN(c2cc(SCC(=O)NC(C)CCc3ccccc3)ncn2)CC1 +552456,COc1ccccc1N1CCN(c2cc(SCC(=O)NC(C)CCc3ccccc3)ncn2)CC1,536.2337,[M+FA]-,15.0,test,COc1ccccc1N1CCN(c2cc(SCC(=O)NC(C)CCc3ccccc3)ncn2)CC1 +552457,COc1ccccc1N1CCN(c2cc(SCC(=O)NC(C)CCc3ccccc3)ncn2)CC1,536.2337,[M+FA]-,20.0,test,COc1ccccc1N1CCN(c2cc(SCC(=O)NC(C)CCc3ccccc3)ncn2)CC1 +552458,COc1ccccc1N1CCN(c2cc(SCC(=O)NC(C)CCc3ccccc3)ncn2)CC1,536.2337,[M+FA]-,60.0,test,COc1ccccc1N1CCN(c2cc(SCC(=O)NC(C)CCc3ccccc3)ncn2)CC1 +552459,COc1ccccc1N1CCN(c2cc(SCC(=O)NC(C)CCc3ccccc3)ncn2)CC1,536.2337,[M+FA]-,15.0,test,COc1ccccc1N1CCN(c2cc(SCC(=O)NC(C)CCc3ccccc3)ncn2)CC1 +552460,COc1ccccc1N1CCN(c2cc(SCC(=O)NC(C)CCc3ccccc3)ncn2)CC1,536.2337,[M+FA]-,20.0,test,COc1ccccc1N1CCN(c2cc(SCC(=O)NC(C)CCc3ccccc3)ncn2)CC1 +552461,COc1ccccc1N1CCN(c2cc(SCC(=O)NC(C)CCc3ccccc3)ncn2)CC1,492.24277,[M+H]+,20.0,test,COc1ccccc1N1CCN(c2cc(SCC(=O)NC(C)CCc3ccccc3)ncn2)CC1 +552462,COc1ccccc1N1CCN(c2cc(SCC(=O)NC(C)CCc3ccccc3)ncn2)CC1,492.24277,[M+H]+,20.0,test,COc1ccccc1N1CCN(c2cc(SCC(=O)NC(C)CCc3ccccc3)ncn2)CC1 +552463,COc1ccccc1N1CCN(c2cc(SCC(=O)NC(C)CCc3ccccc3)ncn2)CC1,492.24277,[M+H]+,60.0,test,COc1ccccc1N1CCN(c2cc(SCC(=O)NC(C)CCc3ccccc3)ncn2)CC1 +552464,COc1ccccc1N1CCN(c2cc(SCC(=O)NC(C)CCc3ccccc3)ncn2)CC1,492.24277,[M+H]+,30.0,test,COc1ccccc1N1CCN(c2cc(SCC(=O)NC(C)CCc3ccccc3)ncn2)CC1 +552465,COc1ccccc1N1CCN(c2cc(SCC(=O)NC(C)CCc3ccccc3)ncn2)CC1,492.24277,[M+H]+,20.0,test,COc1ccccc1N1CCN(c2cc(SCC(=O)NC(C)CCc3ccccc3)ncn2)CC1 +552466,COc1ccccc1N1CCN(c2cc(SCC(=O)NC(C)CCc3ccccc3)ncn2)CC1,492.24277,[M+H]+,30.0,test,COc1ccccc1N1CCN(c2cc(SCC(=O)NC(C)CCc3ccccc3)ncn2)CC1 +552467,COc1ccccc1N1CCN(c2cc(SCC(=O)NC(C)CCc3ccccc3)ncn2)CC1,492.24277,[M+H]+,20.0,test,COc1ccccc1N1CCN(c2cc(SCC(=O)NC(C)CCc3ccccc3)ncn2)CC1 +552468,COc1ccccc1N1CCN(c2cc(SCC(=O)NC(C)CCc3ccccc3)ncn2)CC1,492.24277,[M+H]+,60.0,test,COc1ccccc1N1CCN(c2cc(SCC(=O)NC(C)CCc3ccccc3)ncn2)CC1 +552469,O=C(CN1CCCCCC1)Nc1cc(NC(=O)C2CCN(c3nc4ccccc4o3)CC2)ccc1,474.25106,[M-H]-,20.0,test,O=C(CN1CCCCCC1)Nc1cccc(NC(=O)C2CCN(c3nc4ccccc4o3)CC2)c1 +552470,O=C(CN1CCCCCC1)Nc1cc(NC(=O)C2CCN(c3nc4ccccc4o3)CC2)ccc1,474.25106,[M-H]-,20.0,test,O=C(CN1CCCCCC1)Nc1cccc(NC(=O)C2CCN(c3nc4ccccc4o3)CC2)c1 +552471,O=C(CN1CCCCCC1)Nc1cc(NC(=O)C2CCN(c3nc4ccccc4o3)CC2)ccc1,474.25106,[M-H]-,60.0,test,O=C(CN1CCCCCC1)Nc1cccc(NC(=O)C2CCN(c3nc4ccccc4o3)CC2)c1 +552472,O=C(CN1CCCCCC1)Nc1cc(NC(=O)C2CCN(c3nc4ccccc4o3)CC2)ccc1,474.25106,[M-H]-,20.0,test,O=C(CN1CCCCCC1)Nc1cccc(NC(=O)C2CCN(c3nc4ccccc4o3)CC2)c1 +552473,O=C(CN1CCCCCC1)Nc1cc(NC(=O)C2CCN(c3nc4ccccc4o3)CC2)ccc1,474.25106,[M-H]-,45.0,test,O=C(CN1CCCCCC1)Nc1cccc(NC(=O)C2CCN(c3nc4ccccc4o3)CC2)c1 +552474,O=C(CN1CCCCCC1)Nc1cc(NC(=O)C2CCN(c3nc4ccccc4o3)CC2)ccc1,520.25654,[M+FA]-,20.0,test,O=C(CN1CCCCCC1)Nc1cccc(NC(=O)C2CCN(c3nc4ccccc4o3)CC2)c1 +552475,O=C(CN1CCCCCC1)Nc1cc(NC(=O)C2CCN(c3nc4ccccc4o3)CC2)ccc1,520.25654,[M+FA]-,20.0,test,O=C(CN1CCCCCC1)Nc1cccc(NC(=O)C2CCN(c3nc4ccccc4o3)CC2)c1 +552476,O=C(CN1CCCCCC1)Nc1cc(NC(=O)C2CCN(c3nc4ccccc4o3)CC2)ccc1,520.25654,[M+FA]-,60.0,test,O=C(CN1CCCCCC1)Nc1cccc(NC(=O)C2CCN(c3nc4ccccc4o3)CC2)c1 +552477,O=C(CN1CCCCCC1)Nc1cc(NC(=O)C2CCN(c3nc4ccccc4o3)CC2)ccc1,520.25654,[M+FA]-,15.0,test,O=C(CN1CCCCCC1)Nc1cccc(NC(=O)C2CCN(c3nc4ccccc4o3)CC2)c1 +552478,O=C(CN1CCCCCC1)Nc1cc(NC(=O)C2CCN(c3nc4ccccc4o3)CC2)ccc1,520.25654,[M+FA]-,20.0,test,O=C(CN1CCCCCC1)Nc1cccc(NC(=O)C2CCN(c3nc4ccccc4o3)CC2)c1 +552479,O=C(CN1CCCCCC1)Nc1cc(NC(=O)C2CCN(c3nc4ccccc4o3)CC2)ccc1,476.26562,[M+H]+,45.0,test,O=C(CN1CCCCCC1)Nc1cccc(NC(=O)C2CCN(c3nc4ccccc4o3)CC2)c1 +552480,O=C(CN1CCCCCC1)Nc1cc(NC(=O)C2CCN(c3nc4ccccc4o3)CC2)ccc1,476.26562,[M+H]+,45.0,test,O=C(CN1CCCCCC1)Nc1cccc(NC(=O)C2CCN(c3nc4ccccc4o3)CC2)c1 +552481,O=C(CN1CCCCCC1)Nc1cc(NC(=O)C2CCN(c3nc4ccccc4o3)CC2)ccc1,476.26562,[M+H]+,20.0,test,O=C(CN1CCCCCC1)Nc1cccc(NC(=O)C2CCN(c3nc4ccccc4o3)CC2)c1 +552482,O=C(CN1CCCCCC1)Nc1cc(NC(=O)C2CCN(c3nc4ccccc4o3)CC2)ccc1,476.26562,[M+H]+,60.0,test,O=C(CN1CCCCCC1)Nc1cccc(NC(=O)C2CCN(c3nc4ccccc4o3)CC2)c1 +552483,O=C(CN1CCCCCC1)Nc1cc(NC(=O)C2CCN(c3nc4ccccc4o3)CC2)ccc1,476.26562,[M+H]+,45.0,test,O=C(CN1CCCCCC1)Nc1cccc(NC(=O)C2CCN(c3nc4ccccc4o3)CC2)c1 +552484,CNCCOc1ccccc1C(C)(C)Nc1nccn(-c2c(C)ccc(C(=O)NC3CC3)c2)c1=O,476.26562,[M+H]+,20.0,test,CNCCOc1ccccc1C(C)(C)Nc1nccn(-c2cc(C(=O)NC3CC3)ccc2C)c1=O +552485,CNCCOc1ccccc1C(C)(C)Nc1nccn(-c2c(C)ccc(C(=O)NC3CC3)c2)c1=O,476.26562,[M+H]+,20.0,test,CNCCOc1ccccc1C(C)(C)Nc1nccn(-c2cc(C(=O)NC3CC3)ccc2C)c1=O +552486,CNCCOc1ccccc1C(C)(C)Nc1nccn(-c2c(C)ccc(C(=O)NC3CC3)c2)c1=O,476.26562,[M+H]+,60.0,test,CNCCOc1ccccc1C(C)(C)Nc1nccn(-c2cc(C(=O)NC3CC3)ccc2C)c1=O +552487,CNCCOc1ccccc1C(C)(C)Nc1nccn(-c2c(C)ccc(C(=O)NC3CC3)c2)c1=O,476.26562,[M+H]+,15.0,test,CNCCOc1ccccc1C(C)(C)Nc1nccn(-c2cc(C(=O)NC3CC3)ccc2C)c1=O +552488,CNCCOc1ccccc1C(C)(C)Nc1nccn(-c2c(C)ccc(C(=O)NC3CC3)c2)c1=O,476.26562,[M+H]+,20.0,test,CNCCOc1ccccc1C(C)(C)Nc1nccn(-c2cc(C(=O)NC3CC3)ccc2C)c1=O +552489,CC(C)c1cc2c(cc1)n(Cc1ccc(Cl)cc1)c(CC(C)(C)C(=O)O)c2SC(C)(C)C,470.1926,[M-H]-,20.0,test,CC(C)c1ccc2c(c1)c(SC(C)(C)C)c(CC(C)(C)C(=O)O)n2Cc1ccc(Cl)cc1 +552490,CC(C)c1cc2c(cc1)n(Cc1ccc(Cl)cc1)c(CC(C)(C)C(=O)O)c2SC(C)(C)C,470.1926,[M-H]-,20.0,test,CC(C)c1ccc2c(c1)c(SC(C)(C)C)c(CC(C)(C)C(=O)O)n2Cc1ccc(Cl)cc1 +552491,CC(C)c1cc2c(cc1)n(Cc1ccc(Cl)cc1)c(CC(C)(C)C(=O)O)c2SC(C)(C)C,470.1926,[M-H]-,60.0,test,CC(C)c1ccc2c(c1)c(SC(C)(C)C)c(CC(C)(C)C(=O)O)n2Cc1ccc(Cl)cc1 +552492,CC(C)c1cc2c(cc1)n(Cc1ccc(Cl)cc1)c(CC(C)(C)C(=O)O)c2SC(C)(C)C,470.1926,[M-H]-,30.0,test,CC(C)c1ccc2c(c1)c(SC(C)(C)C)c(CC(C)(C)C(=O)O)n2Cc1ccc(Cl)cc1 +552493,CC(C)c1cc2c(cc1)n(Cc1ccc(Cl)cc1)c(CC(C)(C)C(=O)O)c2SC(C)(C)C,470.1926,[M-H]-,20.0,test,CC(C)c1ccc2c(c1)c(SC(C)(C)C)c(CC(C)(C)C(=O)O)n2Cc1ccc(Cl)cc1 +552494,CC(C)c1cc2c(cc1)n(Cc1ccc(Cl)cc1)c(CC(C)(C)C(=O)O)c2SC(C)(C)C,470.1926,[M-H]-,60.0,test,CC(C)c1ccc2c(c1)c(SC(C)(C)C)c(CC(C)(C)C(=O)O)n2Cc1ccc(Cl)cc1 +552495,CC(C)c1cc2c(cc1)n(Cc1ccc(Cl)cc1)c(CC(C)(C)C(=O)O)c2SC(C)(C)C,470.1926,[M-H]-,30.0,test,CC(C)c1ccc2c(c1)c(SC(C)(C)C)c(CC(C)(C)C(=O)O)n2Cc1ccc(Cl)cc1 +552496,CC(C)c1cc2c(cc1)n(Cc1ccc(Cl)cc1)c(CC(C)(C)C(=O)O)c2SC(C)(C)C,470.1926,[M-H]-,20.0,test,CC(C)c1ccc2c(c1)c(SC(C)(C)C)c(CC(C)(C)C(=O)O)n2Cc1ccc(Cl)cc1 +552497,CC(C)c1cc2c(cc1)n(Cc1ccc(Cl)cc1)c(CC(C)(C)C(=O)O)c2SC(C)(C)C,472.20715,[M+H]+,20.0,test,CC(C)c1ccc2c(c1)c(SC(C)(C)C)c(CC(C)(C)C(=O)O)n2Cc1ccc(Cl)cc1 +552498,CC(C)c1cc2c(cc1)n(Cc1ccc(Cl)cc1)c(CC(C)(C)C(=O)O)c2SC(C)(C)C,472.20715,[M+H]+,20.0,test,CC(C)c1ccc2c(c1)c(SC(C)(C)C)c(CC(C)(C)C(=O)O)n2Cc1ccc(Cl)cc1 +552499,CC(C)c1cc2c(cc1)n(Cc1ccc(Cl)cc1)c(CC(C)(C)C(=O)O)c2SC(C)(C)C,472.20715,[M+H]+,60.0,test,CC(C)c1ccc2c(c1)c(SC(C)(C)C)c(CC(C)(C)C(=O)O)n2Cc1ccc(Cl)cc1 +552500,CC(C)c1cc2c(cc1)n(Cc1ccc(Cl)cc1)c(CC(C)(C)C(=O)O)c2SC(C)(C)C,472.20715,[M+H]+,15.0,test,CC(C)c1ccc2c(c1)c(SC(C)(C)C)c(CC(C)(C)C(=O)O)n2Cc1ccc(Cl)cc1 +552501,CC(C)c1cc2c(cc1)n(Cc1ccc(Cl)cc1)c(CC(C)(C)C(=O)O)c2SC(C)(C)C,472.20715,[M+H]+,20.0,test,CC(C)c1ccc2c(c1)c(SC(C)(C)C)c(CC(C)(C)C(=O)O)n2Cc1ccc(Cl)cc1 +552502,COc1c(Nc2ncc3c(n2)N(C2CCCC2)CC(F)(F)C(=O)N3C)cc(F)c(C(=O)NC2CCN(C)CC2)c1,562.2748,[M+H]+,20.0,test,COc1cc(C(=O)NC2CCN(C)CC2)c(F)cc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2C +552503,COc1c(Nc2ncc3c(n2)N(C2CCCC2)CC(F)(F)C(=O)N3C)cc(F)c(C(=O)NC2CCN(C)CC2)c1,562.2748,[M+H]+,20.0,test,COc1cc(C(=O)NC2CCN(C)CC2)c(F)cc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2C +552504,COc1c(Nc2ncc3c(n2)N(C2CCCC2)CC(F)(F)C(=O)N3C)cc(F)c(C(=O)NC2CCN(C)CC2)c1,562.2748,[M+H]+,60.0,test,COc1cc(C(=O)NC2CCN(C)CC2)c(F)cc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2C +552505,COc1c(Nc2ncc3c(n2)N(C2CCCC2)CC(F)(F)C(=O)N3C)cc(F)c(C(=O)NC2CCN(C)CC2)c1,562.2748,[M+H]+,20.0,test,COc1cc(C(=O)NC2CCN(C)CC2)c(F)cc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2C +552506,COc1c(Nc2ncc3c(n2)N(C2CCCC2)CC(F)(F)C(=O)N3C)cc(F)c(C(=O)NC2CCN(C)CC2)c1,562.2748,[M+H]+,45.0,test,COc1cc(C(=O)NC2CCN(C)CC2)c(F)cc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2C +552507,COc1c(Nc2ncc3c(n2)N(C2CCCC2)CC(F)(F)C(=O)N3C)cc(F)c(C(=O)NC2CCN(C)CC2)c1,562.2748,[M+H]+,20.0,test,COc1cc(C(=O)NC2CCN(C)CC2)c(F)cc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2C +552508,COc1c(Nc2ncc3c(n2)N(C2CCCC2)CC(F)(F)C(=O)N3C)cc(F)c(C(=O)NC2CCN(C)CC2)c1,562.2748,[M+H]+,20.0,test,COc1cc(C(=O)NC2CCN(C)CC2)c(F)cc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2C +552509,COc1c(Nc2ncc3c(n2)N(C2CCCC2)CC(F)(F)C(=O)N3C)cc(F)c(C(=O)NC2CCN(C)CC2)c1,562.2748,[M+H]+,60.0,test,COc1cc(C(=O)NC2CCN(C)CC2)c(F)cc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2C +552510,COc1c(Nc2ncc3c(n2)N(C2CCCC2)CC(F)(F)C(=O)N3C)cc(F)c(C(=O)NC2CCN(C)CC2)c1,562.2748,[M+H]+,20.0,test,COc1cc(C(=O)NC2CCN(C)CC2)c(F)cc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2C +552511,COc1c(Nc2ncc3c(n2)N(C2CCCC2)CC(F)(F)C(=O)N3C)cc(F)c(C(=O)NC2CCN(C)CC2)c1,562.2748,[M+H]+,45.0,test,COc1cc(C(=O)NC2CCN(C)CC2)c(F)cc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2C +552512,COc1c(Nc2ncc3c(n2)N(C2CCCC2)CC(F)(F)C(=O)N3C)cc(F)c(C(=O)NC2CCN(C)CC2)c1,562.2748,[M+H]+,60.0,test,COc1cc(C(=O)NC2CCN(C)CC2)c(F)cc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2C +552513,COc1c(Nc2ncc3c(n2)N(C2CCCC2)CC(F)(F)C(=O)N3C)cc(F)c(C(=O)NC2CCN(C)CC2)c1,562.2748,[M+H]+,20.0,test,COc1cc(C(=O)NC2CCN(C)CC2)c(F)cc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2C +552514,COc1c(Nc2ncc3c(n2)N(C2CCCC2)CC(F)(F)C(=O)N3C)cc(F)c(C(=O)NC2CCN(C)CC2)c1,562.2748,[M+H]+,45.0,test,COc1cc(C(=O)NC2CCN(C)CC2)c(F)cc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2C +552515,CC(C)CN1C(=O)c2ccccc2C(C(=O)NCCc2ccccc2)C12CCCCC2,463.26023,[M+FA]-,15.0,test,CC(C)CN1C(=O)c2ccccc2C(C(=O)NCCc2ccccc2)C12CCCCC2 +552516,CC(C)CN1C(=O)c2ccccc2C(C(=O)NCCc2ccccc2)C12CCCCC2,463.26023,[M+FA]-,20.0,test,CC(C)CN1C(=O)c2ccccc2C(C(=O)NCCc2ccccc2)C12CCCCC2 +552517,CC(C)CN1C(=O)c2ccccc2C(C(=O)NCCc2ccccc2)C12CCCCC2,419.2693,[M+H]+,20.0,test,CC(C)CN1C(=O)c2ccccc2C(C(=O)NCCc2ccccc2)C12CCCCC2 +552518,CC(C)CN1C(=O)c2ccccc2C(C(=O)NCCc2ccccc2)C12CCCCC2,419.2693,[M+H]+,20.0,test,CC(C)CN1C(=O)c2ccccc2C(C(=O)NCCc2ccccc2)C12CCCCC2 +552519,CC(C)CN1C(=O)c2ccccc2C(C(=O)NCCc2ccccc2)C12CCCCC2,419.2693,[M+H]+,60.0,test,CC(C)CN1C(=O)c2ccccc2C(C(=O)NCCc2ccccc2)C12CCCCC2 +552520,CC(C)CN1C(=O)c2ccccc2C(C(=O)NCCc2ccccc2)C12CCCCC2,419.2693,[M+H]+,15.0,test,CC(C)CN1C(=O)c2ccccc2C(C(=O)NCCc2ccccc2)C12CCCCC2 +552521,CC(C)CN1C(=O)c2ccccc2C(C(=O)NCCc2ccccc2)C12CCCCC2,419.2693,[M+H]+,20.0,test,CC(C)CN1C(=O)c2ccccc2C(C(=O)NCCc2ccccc2)C12CCCCC2 +552522,CC(C)CN1C(=O)c2ccccc2C(C(=O)NCCc2ccccc2)C12CCCCC2,419.2693,[M+H]+,60.0,test,CC(C)CN1C(=O)c2ccccc2C(C(=O)NCCc2ccccc2)C12CCCCC2 +552523,CC(C)CN1C(=O)c2ccccc2C(C(=O)NCCc2ccccc2)C12CCCCC2,419.2693,[M+H]+,15.0,test,CC(C)CN1C(=O)c2ccccc2C(C(=O)NCCc2ccccc2)C12CCCCC2 +552524,CC(C)CN1C(=O)c2ccccc2C(C(=O)NCCc2ccccc2)C12CCCCC2,419.2693,[M+H]+,20.0,test,CC(C)CN1C(=O)c2ccccc2C(C(=O)NCCc2ccccc2)C12CCCCC2 +552525,COC(=O)c1cc(CN2CCN(C(=N)N)CC2)cc(C(=O)N2CCN(C(=O)c3ccc(C(=N)N)cc3)CC2)c1,579.2685,[M+FA]-,20.0,test,COC(=O)c1cc(CN2CCN(C(=N)N)CC2)cc(C(=O)N2CCN(C(=O)c3ccc(C(=N)N)cc3)CC2)c1 +552526,COC(=O)c1cc(CN2CCN(C(=N)N)CC2)cc(C(=O)N2CCN(C(=O)c3ccc(C(=N)N)cc3)CC2)c1,579.2685,[M+FA]-,20.0,test,COC(=O)c1cc(CN2CCN(C(=N)N)CC2)cc(C(=O)N2CCN(C(=O)c3ccc(C(=N)N)cc3)CC2)c1 +552527,COC(=O)c1cc(CN2CCN(C(=N)N)CC2)cc(C(=O)N2CCN(C(=O)c3ccc(C(=N)N)cc3)CC2)c1,579.2685,[M+FA]-,15.0,test,COC(=O)c1cc(CN2CCN(C(=N)N)CC2)cc(C(=O)N2CCN(C(=O)c3ccc(C(=N)N)cc3)CC2)c1 +552528,COC(=O)c1cc(CN2CCN(C(=N)N)CC2)cc(C(=O)N2CCN(C(=O)c3ccc(C(=N)N)cc3)CC2)c1,579.2685,[M+FA]-,20.0,test,COC(=O)c1cc(CN2CCN(C(=N)N)CC2)cc(C(=O)N2CCN(C(=O)c3ccc(C(=N)N)cc3)CC2)c1 +552529,COC(=O)c1cc(CN2CCN(C(=N)N)CC2)cc(C(=O)N2CCN(C(=O)c3ccc(C(=N)N)cc3)CC2)c1,535.27758,[M+H]+,20.0,test,COC(=O)c1cc(CN2CCN(C(=N)N)CC2)cc(C(=O)N2CCN(C(=O)c3ccc(C(=N)N)cc3)CC2)c1 +552530,COC(=O)c1cc(CN2CCN(C(=N)N)CC2)cc(C(=O)N2CCN(C(=O)c3ccc(C(=N)N)cc3)CC2)c1,535.27758,[M+H]+,20.0,test,COC(=O)c1cc(CN2CCN(C(=N)N)CC2)cc(C(=O)N2CCN(C(=O)c3ccc(C(=N)N)cc3)CC2)c1 +552531,COC(=O)c1cc(CN2CCN(C(=N)N)CC2)cc(C(=O)N2CCN(C(=O)c3ccc(C(=N)N)cc3)CC2)c1,535.27758,[M+H]+,60.0,test,COC(=O)c1cc(CN2CCN(C(=N)N)CC2)cc(C(=O)N2CCN(C(=O)c3ccc(C(=N)N)cc3)CC2)c1 +552532,COC(=O)c1cc(CN2CCN(C(=N)N)CC2)cc(C(=O)N2CCN(C(=O)c3ccc(C(=N)N)cc3)CC2)c1,535.27758,[M+H]+,45.0,test,COC(=O)c1cc(CN2CCN(C(=N)N)CC2)cc(C(=O)N2CCN(C(=O)c3ccc(C(=N)N)cc3)CC2)c1 +552533,COc1c(OC)cc([C@@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)cc1,579.20831,[M+FA]-,20.0,test,COc1ccc([C@@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc1OC +552534,COc1c(OC)cc([C@@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)cc1,579.20831,[M+FA]-,20.0,test,COc1ccc([C@@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc1OC +552535,COc1c(OC)cc([C@@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)cc1,579.20831,[M+FA]-,60.0,test,COc1ccc([C@@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc1OC +552536,COc1c(OC)cc([C@@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)cc1,579.20831,[M+FA]-,15.0,test,COc1ccc([C@@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc1OC +552537,COc1c(OC)cc([C@@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)cc1,579.20831,[M+FA]-,20.0,test,COc1ccc([C@@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc1OC +552538,COc1c(OC)cc([C@@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)cc1,579.20831,[M+FA]-,60.0,test,COc1ccc([C@@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc1OC +552539,COc1c(OC)cc([C@@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)cc1,579.20831,[M+FA]-,15.0,test,COc1ccc([C@@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc1OC +552540,COc1c(OC)cc([C@@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)cc1,579.20831,[M+FA]-,20.0,test,COc1ccc([C@@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc1OC +552541,COc1c(OC)cc(C[C@H]2COC(=O)[C@@H]2Cc2cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)cc1,569.17951,[M+Cl]-,20.0,test,COc1ccc(C[C@H]2COC(=O)[C@@H]2Cc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc1OC +552542,COc1c(OC)cc(C[C@H]2COC(=O)[C@@H]2Cc2cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)cc1,569.17951,[M+Cl]-,20.0,test,COc1ccc(C[C@H]2COC(=O)[C@@H]2Cc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc1OC +552543,COc1c(OC)cc(C[C@H]2COC(=O)[C@@H]2Cc2cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)cc1,579.20831,[M+FA]-,20.0,test,COc1ccc(C[C@H]2COC(=O)[C@@H]2Cc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc1OC +552544,COc1c(OC)cc(C[C@H]2COC(=O)[C@@H]2Cc2cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)cc1,579.20831,[M+FA]-,20.0,test,COc1ccc(C[C@H]2COC(=O)[C@@H]2Cc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc1OC +552545,COc1c(OC)cc(C[C@H]2COC(=O)[C@@H]2Cc2cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)cc1,579.20831,[M+FA]-,60.0,test,COc1ccc(C[C@H]2COC(=O)[C@@H]2Cc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc1OC +552546,COc1c(OC)cc(C[C@H]2COC(=O)[C@@H]2Cc2cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)cc1,579.20831,[M+FA]-,15.0,test,COc1ccc(C[C@H]2COC(=O)[C@@H]2Cc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc1OC +552547,COc1c(OC)cc(C[C@H]2COC(=O)[C@@H]2Cc2cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)cc1,579.20831,[M+FA]-,20.0,test,COc1ccc(C[C@H]2COC(=O)[C@@H]2Cc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc1OC +552548,COc1c(OC)cc(C[C@H]2COC(=O)[C@@H]2Cc2cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)cc1,579.20831,[M+FA]-,60.0,test,COc1ccc(C[C@H]2COC(=O)[C@@H]2Cc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc1OC +552549,COc1c(OC)cc(C[C@H]2COC(=O)[C@@H]2Cc2cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)cc1,579.20831,[M+FA]-,15.0,test,COc1ccc(C[C@H]2COC(=O)[C@@H]2Cc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc1OC +552550,COc1c(OC)cc(C[C@H]2COC(=O)[C@@H]2Cc2cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)cc1,579.20831,[M+FA]-,20.0,test,COc1ccc(C[C@H]2COC(=O)[C@@H]2Cc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc1OC +552551,COc1c(OC)cc(C[C@H]2COC(=O)[C@@H]2Cc2cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)cc1,552.24393,[M+NH4]+,20.0,test,COc1ccc(C[C@H]2COC(=O)[C@@H]2Cc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc1OC +552552,COc1c(OC)cc(C[C@H]2COC(=O)[C@@H]2Cc2cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)cc1,552.24393,[M+NH4]+,20.0,test,COc1ccc(C[C@H]2COC(=O)[C@@H]2Cc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc1OC +552553,COc1c(OC)cc(C[C@H]2COC(=O)[C@@H]2Cc2cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)cc1,552.24393,[M+NH4]+,60.0,test,COc1ccc(C[C@H]2COC(=O)[C@@H]2Cc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc1OC +552554,COc1c(OC)cc(C[C@H]2COC(=O)[C@@H]2Cc2cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)cc1,552.24393,[M+NH4]+,15.0,test,COc1ccc(C[C@H]2COC(=O)[C@@H]2Cc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc1OC +552555,COc1c(OC)cc(C[C@H]2COC(=O)[C@@H]2Cc2cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)cc1,552.24393,[M+NH4]+,20.0,test,COc1ccc(C[C@H]2COC(=O)[C@@H]2Cc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc1OC +552556,COc1c(OC)cc([C@@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)cc1,569.17951,[M+Cl]-,20.0,test,COc1ccc([C@@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc1OC +552557,COc1c(OC)cc([C@@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)cc1,579.20831,[M+FA]-,20.0,test,COc1ccc([C@@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc1OC +552558,COc1c(OC)cc([C@@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)cc1,579.20831,[M+FA]-,20.0,test,COc1ccc([C@@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc1OC +552559,COc1c(OC)cc([C@@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)cc1,579.20831,[M+FA]-,60.0,test,COc1ccc([C@@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc1OC +552560,COc1c(OC)cc([C@@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)cc1,579.20831,[M+FA]-,15.0,test,COc1ccc([C@@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc1OC +552561,COc1c(OC)cc([C@@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)cc1,579.20831,[M+FA]-,20.0,test,COc1ccc([C@@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc1OC +552562,COc1c(OC)cc([C@@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)cc1,579.20831,[M+FA]-,60.0,test,COc1ccc([C@@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc1OC +552563,COc1c(OC)cc([C@@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)cc1,579.20831,[M+FA]-,15.0,test,COc1ccc([C@@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc1OC +552564,COc1c(OC)cc([C@@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)cc1,579.20831,[M+FA]-,20.0,test,COc1ccc([C@@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc1OC +552565,COc1c(OC)cc([C@@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)cc1,552.24393,[M+NH4]+,20.0,test,COc1ccc([C@@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc1OC +552566,COc1c(OC)cc([C@@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)cc1,552.24393,[M+NH4]+,20.0,test,COc1ccc([C@@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc1OC +552567,COc1c(OC)cc([C@@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)cc1,552.24393,[M+NH4]+,60.0,test,COc1ccc([C@@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc1OC +552568,COc1c(OC)cc([C@@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)cc1,552.24393,[M+NH4]+,15.0,test,COc1ccc([C@@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc1OC +552569,COc1c(OC)cc([C@@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)cc1,552.24393,[M+NH4]+,20.0,test,COc1ccc([C@@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc1OC +552570,COc1c(OC)cc(C[C@H]2COC(=O)[C@@H]2Cc2cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)cc1,579.20831,[M+FA]-,20.0,test,COc1ccc(C[C@H]2COC(=O)[C@@H]2Cc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc1OC +552571,COc1c(OC)cc(C[C@H]2COC(=O)[C@@H]2Cc2cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)cc1,579.20831,[M+FA]-,20.0,test,COc1ccc(C[C@H]2COC(=O)[C@@H]2Cc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc1OC +552572,COc1c(OC)cc(C[C@H]2COC(=O)[C@@H]2Cc2cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)cc1,579.20831,[M+FA]-,60.0,test,COc1ccc(C[C@H]2COC(=O)[C@@H]2Cc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc1OC +552573,COc1c(OC)cc(C[C@H]2COC(=O)[C@@H]2Cc2cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)cc1,579.20831,[M+FA]-,15.0,test,COc1ccc(C[C@H]2COC(=O)[C@@H]2Cc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc1OC +552574,COc1c(OC)cc(C[C@H]2COC(=O)[C@@H]2Cc2cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)cc1,579.20831,[M+FA]-,20.0,test,COc1ccc(C[C@H]2COC(=O)[C@@H]2Cc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc1OC +552575,COc1c(OC)cc([C@@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2cc(OC)c(OC3OC(CO)C(O)C(O)C3O)cc2)cc1,579.20831,[M+FA]-,20.0,test,COc1ccc([C@@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2ccc(OC3OC(CO)C(O)C(O)C3O)c(OC)c2)cc1OC +552576,COc1c(OC)cc([C@@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2cc(OC)c(OC3OC(CO)C(O)C(O)C3O)cc2)cc1,579.20831,[M+FA]-,20.0,test,COc1ccc([C@@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2ccc(OC3OC(CO)C(O)C(O)C3O)c(OC)c2)cc1OC +552577,COc1c(OC)cc([C@@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2cc(OC)c(OC3OC(CO)C(O)C(O)C3O)cc2)cc1,579.20831,[M+FA]-,60.0,test,COc1ccc([C@@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2ccc(OC3OC(CO)C(O)C(O)C3O)c(OC)c2)cc1OC +552578,COc1c(OC)cc([C@@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2cc(OC)c(OC3OC(CO)C(O)C(O)C3O)cc2)cc1,579.20831,[M+FA]-,15.0,test,COc1ccc([C@@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2ccc(OC3OC(CO)C(O)C(O)C3O)c(OC)c2)cc1OC +552579,COc1c(OC)cc([C@@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2cc(OC)c(OC3OC(CO)C(O)C(O)C3O)cc2)cc1,579.20831,[M+FA]-,20.0,test,COc1ccc([C@@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2ccc(OC3OC(CO)C(O)C(O)C3O)c(OC)c2)cc1OC +552580,COc1c(OC)cc([C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2cc(OC)c(O[C@@H]3O[C@H](CO)C(O)[C@H](O)[C@H]3O)cc2)cc1,579.20831,[M+FA]-,20.0,test,COc1ccc([C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2ccc(O[C@@H]3O[C@H](CO)C(O)[C@H](O)[C@H]3O)c(OC)c2)cc1OC +552581,COc1c(OC)cc([C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2cc(OC)c(O[C@@H]3O[C@H](CO)C(O)[C@H](O)[C@H]3O)cc2)cc1,579.20831,[M+FA]-,20.0,test,COc1ccc([C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2ccc(O[C@@H]3O[C@H](CO)C(O)[C@H](O)[C@H]3O)c(OC)c2)cc1OC +552582,COc1c(OC)cc([C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2cc(OC)c(O[C@@H]3O[C@H](CO)C(O)[C@H](O)[C@H]3O)cc2)cc1,579.20831,[M+FA]-,60.0,test,COc1ccc([C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2ccc(O[C@@H]3O[C@H](CO)C(O)[C@H](O)[C@H]3O)c(OC)c2)cc1OC +552583,COc1c(OC)cc([C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2cc(OC)c(O[C@@H]3O[C@H](CO)C(O)[C@H](O)[C@H]3O)cc2)cc1,579.20831,[M+FA]-,15.0,test,COc1ccc([C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2ccc(O[C@@H]3O[C@H](CO)C(O)[C@H](O)[C@H]3O)c(OC)c2)cc1OC +552584,COc1c(OC)cc([C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2cc(OC)c(O[C@@H]3O[C@H](CO)C(O)[C@H](O)[C@H]3O)cc2)cc1,579.20831,[M+FA]-,20.0,test,COc1ccc([C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2ccc(O[C@@H]3O[C@H](CO)C(O)[C@H](O)[C@H]3O)c(OC)c2)cc1OC +552585,COc1c(OC)cc([C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2cc(OC)c(O[C@@H]3O[C@H](CO)C(O)[C@H](O)[C@H]3O)cc2)cc1,579.20831,[M+FA]-,60.0,test,COc1ccc([C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2ccc(O[C@@H]3O[C@H](CO)C(O)[C@H](O)[C@H]3O)c(OC)c2)cc1OC +552586,COc1c(OC)cc([C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2cc(OC)c(O[C@@H]3O[C@H](CO)C(O)[C@H](O)[C@H]3O)cc2)cc1,579.20831,[M+FA]-,15.0,test,COc1ccc([C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2ccc(O[C@@H]3O[C@H](CO)C(O)[C@H](O)[C@H]3O)c(OC)c2)cc1OC +552587,COc1c(OC)cc([C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2cc(OC)c(O[C@@H]3O[C@H](CO)C(O)[C@H](O)[C@H]3O)cc2)cc1,579.20831,[M+FA]-,20.0,test,COc1ccc([C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2ccc(O[C@@H]3O[C@H](CO)C(O)[C@H](O)[C@H]3O)c(OC)c2)cc1OC +552588,COc1c(OC)cc([C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2cc(OC)c(O[C@@H]3O[C@H](CO)C(O)[C@H](O)[C@H]3O)cc2)cc1,552.24393,[M+NH4]+,20.0,test,COc1ccc([C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2ccc(O[C@@H]3O[C@H](CO)C(O)[C@H](O)[C@H]3O)c(OC)c2)cc1OC +552589,COc1c(OC)cc([C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2cc(OC)c(O[C@@H]3O[C@H](CO)C(O)[C@H](O)[C@H]3O)cc2)cc1,552.24393,[M+NH4]+,20.0,test,COc1ccc([C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2ccc(O[C@@H]3O[C@H](CO)C(O)[C@H](O)[C@H]3O)c(OC)c2)cc1OC +552590,COc1c(OC)cc([C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2cc(OC)c(O[C@@H]3O[C@H](CO)C(O)[C@H](O)[C@H]3O)cc2)cc1,552.24393,[M+NH4]+,60.0,test,COc1ccc([C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2ccc(O[C@@H]3O[C@H](CO)C(O)[C@H](O)[C@H]3O)c(OC)c2)cc1OC +552591,COc1c(OC)cc([C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2cc(OC)c(O[C@@H]3O[C@H](CO)C(O)[C@H](O)[C@H]3O)cc2)cc1,552.24393,[M+NH4]+,15.0,test,COc1ccc([C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2ccc(O[C@@H]3O[C@H](CO)C(O)[C@H](O)[C@H]3O)c(OC)c2)cc1OC +552592,COc1c(OC)cc([C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2cc(OC)c(O[C@@H]3O[C@H](CO)C(O)[C@H](O)[C@H]3O)cc2)cc1,552.24393,[M+NH4]+,20.0,test,COc1ccc([C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2ccc(O[C@@H]3O[C@H](CO)C(O)[C@H](O)[C@H]3O)c(OC)c2)cc1OC +552593,COc1c(OC)cc([C@@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2cc(OC)c(OC3OC(CO)C(O)C(O)C3O)cc2)cc1,552.24393,[M+NH4]+,20.0,test,COc1ccc([C@@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2ccc(OC3OC(CO)C(O)C(O)C3O)c(OC)c2)cc1OC +552594,COc1c(OC)cc([C@@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2cc(OC)c(OC3OC(CO)C(O)C(O)C3O)cc2)cc1,552.24393,[M+NH4]+,20.0,test,COc1ccc([C@@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2ccc(OC3OC(CO)C(O)C(O)C3O)c(OC)c2)cc1OC +552595,COc1c(OC)cc([C@@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2cc(OC)c(OC3OC(CO)C(O)C(O)C3O)cc2)cc1,552.24393,[M+NH4]+,60.0,test,COc1ccc([C@@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2ccc(OC3OC(CO)C(O)C(O)C3O)c(OC)c2)cc1OC +552596,COc1c(OC)cc([C@@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2cc(OC)c(OC3OC(CO)C(O)C(O)C3O)cc2)cc1,552.24393,[M+NH4]+,15.0,test,COc1ccc([C@@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2ccc(OC3OC(CO)C(O)C(O)C3O)c(OC)c2)cc1OC +552597,COc1c(OC)cc([C@@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2cc(OC)c(OC3OC(CO)C(O)C(O)C3O)cc2)cc1,552.24393,[M+NH4]+,20.0,test,COc1ccc([C@@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2ccc(OC3OC(CO)C(O)C(O)C3O)c(OC)c2)cc1OC +552598,COc1c(OC)cc([C@@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2cc(OC)c(OC3OC(CO)C(O)C(O)C3O)cc2)cc1,552.24393,[M+NH4]+,60.0,test,COc1ccc([C@@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2ccc(OC3OC(CO)C(O)C(O)C3O)c(OC)c2)cc1OC +552599,COc1c(OC)cc([C@@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2cc(OC)c(OC3OC(CO)C(O)C(O)C3O)cc2)cc1,552.24393,[M+NH4]+,15.0,test,COc1ccc([C@@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2ccc(OC3OC(CO)C(O)C(O)C3O)c(OC)c2)cc1OC +552600,COc1c(OC)cc([C@@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2cc(OC)c(OC3OC(CO)C(O)C(O)C3O)cc2)cc1,552.24393,[M+NH4]+,20.0,test,COc1ccc([C@@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2ccc(OC3OC(CO)C(O)C(O)C3O)c(OC)c2)cc1OC +552601,COc1c(OC)cc(C[C@H]2COC(=O)[C@@H]2Cc2cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)cc1,552.24393,[M+NH4]+,20.0,test,COc1ccc(C[C@H]2COC(=O)[C@@H]2Cc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc1OC +552602,COc1c(OC)cc(C[C@H]2COC(=O)[C@@H]2Cc2cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)cc1,552.24393,[M+NH4]+,20.0,test,COc1ccc(C[C@H]2COC(=O)[C@@H]2Cc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc1OC +552603,COc1c(OC)cc(C[C@H]2COC(=O)[C@@H]2Cc2cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)cc1,552.24393,[M+NH4]+,60.0,test,COc1ccc(C[C@H]2COC(=O)[C@@H]2Cc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc1OC +552604,COc1c(OC)cc(C[C@H]2COC(=O)[C@@H]2Cc2cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)cc1,552.24393,[M+NH4]+,15.0,test,COc1ccc(C[C@H]2COC(=O)[C@@H]2Cc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc1OC +552605,COc1c(OC)cc(C[C@H]2COC(=O)[C@@H]2Cc2cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)cc1,552.24393,[M+NH4]+,20.0,test,COc1ccc(C[C@H]2COC(=O)[C@@H]2Cc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc1OC +552606,COc1ccc(C[C@@H]2C(=O)OC[C@H]2Cc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc1OC,579.20831,[M+FA]-,20.0,test,COc1ccc(C[C@@H]2C(=O)OC[C@H]2Cc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc1OC +552607,COc1ccc(C[C@@H]2C(=O)OC[C@H]2Cc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc1OC,579.20831,[M+FA]-,20.0,test,COc1ccc(C[C@@H]2C(=O)OC[C@H]2Cc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc1OC +552608,COc1ccc(C[C@@H]2C(=O)OC[C@H]2Cc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc1OC,579.20831,[M+FA]-,15.0,test,COc1ccc(C[C@@H]2C(=O)OC[C@H]2Cc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc1OC +552609,COc1ccc(C[C@@H]2C(=O)OC[C@H]2Cc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc1OC,579.20831,[M+FA]-,60.0,test,COc1ccc(C[C@@H]2C(=O)OC[C@H]2Cc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc1OC +552610,COc1ccc(C[C@@H]2C(=O)OC[C@H]2Cc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc1OC,579.20831,[M+FA]-,30.0,test,COc1ccc(C[C@@H]2C(=O)OC[C@H]2Cc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc1OC +552611,COc1ccc(C[C@@H]2C(=O)OC[C@H]2Cc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc1OC,579.20831,[M+FA]-,20.0,test,COc1ccc(C[C@@H]2C(=O)OC[C@H]2Cc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc1OC +552612,COc1ccc(C[C@@H]2C(=O)OC[C@H]2Cc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc1OC,579.20831,[M+FA]-,60.0,test,COc1ccc(C[C@@H]2C(=O)OC[C@H]2Cc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc1OC +552613,COc1ccc(C[C@@H]2C(=O)OC[C@H]2Cc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc1OC,579.20831,[M+FA]-,20.0,test,COc1ccc(C[C@@H]2C(=O)OC[C@H]2Cc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc1OC +552614,COc1ccc(C[C@@H]2C(=O)OC[C@H]2Cc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc1OC,552.24393,[M+NH4]+,20.0,test,COc1ccc(C[C@@H]2C(=O)OC[C@H]2Cc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc1OC +552615,COc1ccc(C[C@@H]2C(=O)OC[C@H]2Cc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc1OC,552.24393,[M+NH4]+,20.0,test,COc1ccc(C[C@@H]2C(=O)OC[C@H]2Cc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc1OC +552616,COc1ccc(C[C@@H]2C(=O)OC[C@H]2Cc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc1OC,552.24393,[M+NH4]+,60.0,test,COc1ccc(C[C@@H]2C(=O)OC[C@H]2Cc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc1OC +552617,COc1ccc(C[C@@H]2C(=O)OC[C@H]2Cc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc1OC,552.24393,[M+NH4]+,15.0,test,COc1ccc(C[C@@H]2C(=O)OC[C@H]2Cc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc1OC +552618,COc1ccc(C[C@@H]2C(=O)OC[C@H]2Cc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc1OC,552.24393,[M+NH4]+,20.0,test,COc1ccc(C[C@@H]2C(=O)OC[C@H]2Cc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc1OC +552619,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c(C(=O)CCc4ccc(O)cc4)c(O)c3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,581.18758,[M-H]-,20.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c(C(=O)CCc4ccc(O)cc4)c(O)c3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +552620,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c(C(=O)CCc4ccc(O)cc4)c(O)c3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,581.18758,[M-H]-,20.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c(C(=O)CCc4ccc(O)cc4)c(O)c3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +552621,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c(C(=O)CCc4ccc(O)cc4)c(O)c3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,581.18758,[M-H]-,60.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c(C(=O)CCc4ccc(O)cc4)c(O)c3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +552622,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c(C(=O)CCc4ccc(O)cc4)c(O)c3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,581.18758,[M-H]-,45.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c(C(=O)CCc4ccc(O)cc4)c(O)c3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +552623,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c(C(=O)CCc4ccc(O)cc4)c(O)c3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,617.16426,[M+Cl]-,20.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c(C(=O)CCc4ccc(O)cc4)c(O)c3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +552624,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c(C(=O)CCc4ccc(O)cc4)c(O)c3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,617.16426,[M+Cl]-,20.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c(C(=O)CCc4ccc(O)cc4)c(O)c3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +552625,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c(C(=O)CCc4ccc(O)cc4)c(O)c3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,617.16426,[M+Cl]-,60.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c(C(=O)CCc4ccc(O)cc4)c(O)c3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +552626,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c(C(=O)CCc4ccc(O)cc4)c(O)c3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,617.16426,[M+Cl]-,15.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c(C(=O)CCc4ccc(O)cc4)c(O)c3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +552627,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c(C(=O)CCc4ccc(O)cc4)c(O)c3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,617.16426,[M+Cl]-,20.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c(C(=O)CCc4ccc(O)cc4)c(O)c3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +552628,O=C(CCc1ccccc1)c1c(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O,581.18758,[M-H]-,20.0,test,O=C(CCc1ccccc1)c1c(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O +552629,O=C(CCc1ccccc1)c1c(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O,581.18758,[M-H]-,20.0,test,O=C(CCc1ccccc1)c1c(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O +552630,O=C(CCc1ccccc1)c1c(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O,581.18758,[M-H]-,60.0,test,O=C(CCc1ccccc1)c1c(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O +552631,O=C(CCc1ccccc1)c1c(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O,581.18758,[M-H]-,30.0,test,O=C(CCc1ccccc1)c1c(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O +552632,O=C(CCc1ccccc1)c1c(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O,581.18758,[M-H]-,20.0,test,O=C(CCc1ccccc1)c1c(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O +552633,O=C(CCc1ccccc1)c1c(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O,581.18758,[M-H]-,60.0,test,O=C(CCc1ccccc1)c1c(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O +552634,O=C(CCc1ccccc1)c1c(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O,581.18758,[M-H]-,30.0,test,O=C(CCc1ccccc1)c1c(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O +552635,O=C(CCc1ccccc1)c1c(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O,581.18758,[M-H]-,20.0,test,O=C(CCc1ccccc1)c1c(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O +552636,O=C(CCc1ccccc1)c1c(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O,583.20213,[M+H]+,20.0,test,O=C(CCc1ccccc1)c1c(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O +552637,O=C(CCc1ccccc1)c1c(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O,583.20213,[M+H]+,20.0,test,O=C(CCc1ccccc1)c1c(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O +552638,O=C(CCc1ccccc1)c1c(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O,583.20213,[M+H]+,60.0,test,O=C(CCc1ccccc1)c1c(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O +552639,O=C(CCc1ccccc1)c1c(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O,583.20213,[M+H]+,15.0,test,O=C(CCc1ccccc1)c1c(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O +552640,O=C(CCc1ccccc1)c1c(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O,583.20213,[M+H]+,20.0,test,O=C(CCc1ccccc1)c1c(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O +552641,O=C(CCc1ccccc1)c1c(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O,583.20213,[M+H]+,60.0,test,O=C(CCc1ccccc1)c1c(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O +552642,O=C(CCc1ccccc1)c1c(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O,583.20213,[M+H]+,15.0,test,O=C(CCc1ccccc1)c1c(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O +552643,O=C(CCc1ccccc1)c1c(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O,583.20213,[M+H]+,20.0,test,O=C(CCc1ccccc1)c1c(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O +552644,COc1cc(/C=C/c2cc(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,627.19306,[M+FA]-,20.0,test,COc1cc(/C=C/c2cc(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +552645,COc1cc(/C=C/c2cc(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,627.19306,[M+FA]-,20.0,test,COc1cc(/C=C/c2cc(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +552646,COc1cc(/C=C/c2cc(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,627.19306,[M+FA]-,60.0,test,COc1cc(/C=C/c2cc(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +552647,COc1cc(/C=C/c2cc(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,627.19306,[M+FA]-,15.0,test,COc1cc(/C=C/c2cc(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +552648,COc1cc(/C=C/c2cc(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,627.19306,[M+FA]-,20.0,test,COc1cc(/C=C/c2cc(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +552649,COc1cc(/C=C/c2cc(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,627.19306,[M+FA]-,60.0,test,COc1cc(/C=C/c2cc(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +552650,COc1cc(/C=C/c2cc(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,627.19306,[M+FA]-,20.0,test,COc1cc(/C=C/c2cc(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +552651,COc1cc(/C=C/c2cc(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,627.19306,[M+FA]-,15.0,test,COc1cc(/C=C/c2cc(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +552652,COc1cc(/C=C/c2cc(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,600.22868,[M+NH4]+,20.0,test,COc1cc(/C=C/c2cc(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +552653,COc1cc(/C=C/c2cc(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,600.22868,[M+NH4]+,20.0,test,COc1cc(/C=C/c2cc(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +552654,COc1cc(/C=C/c2cc(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,600.22868,[M+NH4]+,60.0,test,COc1cc(/C=C/c2cc(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +552655,COc1cc(/C=C/c2cc(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,600.22868,[M+NH4]+,15.0,test,COc1cc(/C=C/c2cc(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +552656,COc1cc(/C=C/c2cc(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,600.22868,[M+NH4]+,20.0,test,COc1cc(/C=C/c2cc(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +552657,O=C(NCCCN1CCC2(CC1)OCc1ccccc12)[C@H]1CCCN1Cc1ccccc1,434.2802,[M+H]+,20.0,test,O=C(NCCCN1CCC2(CC1)OCc1ccccc12)[C@H]1CCCN1Cc1ccccc1 +552658,O=C(NCCCN1CCC2(CC1)OCc1ccccc12)[C@H]1CCCN1Cc1ccccc1,434.2802,[M+H]+,20.0,test,O=C(NCCCN1CCC2(CC1)OCc1ccccc12)[C@H]1CCCN1Cc1ccccc1 +552659,O=C(NCCCN1CCC2(CC1)OCc1ccccc12)[C@H]1CCCN1Cc1ccccc1,434.2802,[M+H]+,60.0,test,O=C(NCCCN1CCC2(CC1)OCc1ccccc12)[C@H]1CCCN1Cc1ccccc1 +552660,O=C(NCCCN1CCC2(CC1)OCc1ccccc12)[C@H]1CCCN1Cc1ccccc1,434.2802,[M+H]+,20.0,test,O=C(NCCCN1CCC2(CC1)OCc1ccccc12)[C@H]1CCCN1Cc1ccccc1 +552661,O=C(NCCCN1CCC2(CC1)OCc1ccccc12)[C@H]1CCCN1Cc1ccccc1,434.2802,[M+H]+,45.0,test,O=C(NCCCN1CCC2(CC1)OCc1ccccc12)[C@H]1CCCN1Cc1ccccc1 +552662,O=C(NCCCN1CCC2(CC1)OCc1ccccc12)[C@H]1CCCN1Cc1ccccc1,434.2802,[M+H]+,60.0,test,O=C(NCCCN1CCC2(CC1)OCc1ccccc12)[C@H]1CCCN1Cc1ccccc1 +552663,O=C(NCCCN1CCC2(CC1)OCc1ccccc12)[C@H]1CCCN1Cc1ccccc1,434.2802,[M+H]+,20.0,test,O=C(NCCCN1CCC2(CC1)OCc1ccccc12)[C@H]1CCCN1Cc1ccccc1 +552664,O=C(NCCCN1CCC2(CC1)OCc1ccccc12)[C@H]1CCCN1Cc1ccccc1,434.2802,[M+H]+,45.0,test,O=C(NCCCN1CCC2(CC1)OCc1ccccc12)[C@H]1CCCN1Cc1ccccc1 +552665,CC(C)=CC1(O)C(=O)C(C)(C)C(=O)C(C)(C)C1O[C@@H]1O[C@H](COC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O,567.20831,[M-H]-,20.0,test,CC(C)=CC1(O)C(=O)C(C)(C)C(=O)C(C)(C)C1O[C@@H]1O[C@H](COC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O +552666,CC(C)=CC1(O)C(=O)C(C)(C)C(=O)C(C)(C)C1O[C@@H]1O[C@H](COC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O,567.20831,[M-H]-,20.0,test,CC(C)=CC1(O)C(=O)C(C)(C)C(=O)C(C)(C)C1O[C@@H]1O[C@H](COC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O +552667,CC(C)=CC1(O)C(=O)C(C)(C)C(=O)C(C)(C)C1O[C@@H]1O[C@H](COC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O,567.20831,[M-H]-,60.0,test,CC(C)=CC1(O)C(=O)C(C)(C)C(=O)C(C)(C)C1O[C@@H]1O[C@H](COC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O +552668,CC(C)=CC1(O)C(=O)C(C)(C)C(=O)C(C)(C)C1O[C@@H]1O[C@H](COC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O,567.20831,[M-H]-,20.0,test,CC(C)=CC1(O)C(=O)C(C)(C)C(=O)C(C)(C)C1O[C@@H]1O[C@H](COC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O +552669,CC(C)=CC1(O)C(=O)C(C)(C)C(=O)C(C)(C)C1O[C@@H]1O[C@H](COC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O,567.20831,[M-H]-,45.0,test,CC(C)=CC1(O)C(=O)C(C)(C)C(=O)C(C)(C)C1O[C@@H]1O[C@H](COC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O +552670,CC(C)=CC1(O)C(=O)C(C)(C)C(=O)C(C)(C)C1O[C@@H]1O[C@H](COC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O,586.24941,[M+NH4]+,20.0,test,CC(C)=CC1(O)C(=O)C(C)(C)C(=O)C(C)(C)C1O[C@@H]1O[C@H](COC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O +552671,CC(C)=CC1(O)C(=O)C(C)(C)C(=O)C(C)(C)C1O[C@@H]1O[C@H](COC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O,586.24941,[M+NH4]+,20.0,test,CC(C)=CC1(O)C(=O)C(C)(C)C(=O)C(C)(C)C1O[C@@H]1O[C@H](COC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O +552672,CC(C)=CC1(O)C(=O)C(C)(C)C(=O)C(C)(C)C1O[C@@H]1O[C@H](COC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O,586.24941,[M+NH4]+,60.0,test,CC(C)=CC1(O)C(=O)C(C)(C)C(=O)C(C)(C)C1O[C@@H]1O[C@H](COC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O +552673,CC(C)=CC1(O)C(=O)C(C)(C)C(=O)C(C)(C)C1O[C@@H]1O[C@H](COC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O,586.24941,[M+NH4]+,15.0,test,CC(C)=CC1(O)C(=O)C(C)(C)C(=O)C(C)(C)C1O[C@@H]1O[C@H](COC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O +552674,CC(C)=CC1(O)C(=O)C(C)(C)C(=O)C(C)(C)C1O[C@@H]1O[C@H](COC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O,586.24941,[M+NH4]+,20.0,test,CC(C)=CC1(O)C(=O)C(C)(C)C(=O)C(C)(C)C1O[C@@H]1O[C@H](COC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O +552675,CC(C)=CC1(O)C(=O)C(C)(C)C(=O)C(C)(C)C1O[C@@H]1O[C@H](COC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O,586.24941,[M+NH4]+,60.0,test,CC(C)=CC1(O)C(=O)C(C)(C)C(=O)C(C)(C)C1O[C@@H]1O[C@H](COC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O +552676,CC(C)=CC1(O)C(=O)C(C)(C)C(=O)C(C)(C)C1O[C@@H]1O[C@H](COC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O,586.24941,[M+NH4]+,15.0,test,CC(C)=CC1(O)C(=O)C(C)(C)C(=O)C(C)(C)C1O[C@@H]1O[C@H](COC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O +552677,CC(C)=CC1(O)C(=O)C(C)(C)C(=O)C(C)(C)C1O[C@@H]1O[C@H](COC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O,586.24941,[M+NH4]+,20.0,test,CC(C)=CC1(O)C(=O)C(C)(C)C(=O)C(C)(C)C1O[C@@H]1O[C@H](COC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O +552678,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1,592.23342,[M+FA]-,20.0,test,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1 +552679,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1,592.23342,[M+FA]-,20.0,test,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1 +552680,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1,592.23342,[M+FA]-,60.0,test,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1 +552681,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1,592.23342,[M+FA]-,15.0,test,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1 +552682,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1,592.23342,[M+FA]-,20.0,test,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1 +552683,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1,592.23342,[M+FA]-,60.0,test,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1 +552684,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1,592.23342,[M+FA]-,15.0,test,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1 +552685,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1,592.23342,[M+FA]-,20.0,test,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1 +552686,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1,582.20462,[M+Cl]-,20.0,test,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1 +552687,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1,582.20462,[M+Cl]-,20.0,test,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1 +552688,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1,592.23342,[M+FA]-,20.0,test,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1 +552689,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1,592.23342,[M+FA]-,20.0,test,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1 +552690,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1,592.23342,[M+FA]-,60.0,test,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1 +552691,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1,592.23342,[M+FA]-,15.0,test,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1 +552692,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1,592.23342,[M+FA]-,20.0,test,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1 +552693,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1,592.23342,[M+FA]-,60.0,test,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1 +552694,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1,592.23342,[M+FA]-,15.0,test,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1 +552695,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1,592.23342,[M+FA]-,20.0,test,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1 +552696,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1,548.2425,[M+H]+,20.0,test,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1 +552697,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1,548.2425,[M+H]+,20.0,test,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1 +552698,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1,548.2425,[M+H]+,60.0,test,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1 +552699,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1,548.2425,[M+H]+,15.0,test,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1 +552700,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1,548.2425,[M+H]+,20.0,test,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1 +552701,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1,548.2425,[M+H]+,60.0,test,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1 +552702,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1,548.2425,[M+H]+,15.0,test,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1 +552703,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1,548.2425,[M+H]+,20.0,test,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1 +552704,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1,548.2425,[M+H]+,20.0,test,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1 +552705,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1,548.2425,[M+H]+,20.0,test,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1 +552706,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1,548.2425,[M+H]+,60.0,test,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1 +552707,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1,548.2425,[M+H]+,15.0,test,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1 +552708,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1,548.2425,[M+H]+,20.0,test,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1 +552709,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1,548.2425,[M+H]+,60.0,test,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1 +552710,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1,548.2425,[M+H]+,15.0,test,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1 +552711,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1,548.2425,[M+H]+,20.0,test,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1 +552712,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1,582.20462,[M+Cl]-,20.0,test,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1 +552713,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1,582.20462,[M+Cl]-,20.0,test,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1 +552714,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1,582.20462,[M+Cl]-,60.0,test,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1 +552715,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1,582.20462,[M+Cl]-,30.0,test,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1 +552716,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1,582.20462,[M+Cl]-,20.0,test,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1 +552717,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1,592.23342,[M+FA]-,20.0,test,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1 +552718,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1,592.23342,[M+FA]-,20.0,test,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1 +552719,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1,592.23342,[M+FA]-,60.0,test,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1 +552720,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1,592.23342,[M+FA]-,15.0,test,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1 +552721,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1,592.23342,[M+FA]-,20.0,test,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1 +552722,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1,592.23342,[M+FA]-,60.0,test,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1 +552723,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1,592.23342,[M+FA]-,15.0,test,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1 +552724,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1,592.23342,[M+FA]-,20.0,test,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1 +552725,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1,582.20462,[M+Cl]-,20.0,test,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1 +552726,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1,582.20462,[M+Cl]-,20.0,test,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1 +552727,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1,582.20462,[M+Cl]-,30.0,test,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1 +552728,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1,582.20462,[M+Cl]-,20.0,test,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1 +552729,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1,592.23342,[M+FA]-,20.0,test,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1 +552730,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1,592.23342,[M+FA]-,20.0,test,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1 +552731,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1,592.23342,[M+FA]-,60.0,test,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1 +552732,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1,592.23342,[M+FA]-,15.0,test,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1 +552733,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1,592.23342,[M+FA]-,20.0,test,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1 +552734,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1,548.2425,[M+H]+,20.0,test,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1 +552735,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1,548.2425,[M+H]+,20.0,test,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1 +552736,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1,548.2425,[M+H]+,60.0,test,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1 +552737,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1,548.2425,[M+H]+,15.0,test,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1 +552738,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1,548.2425,[M+H]+,20.0,test,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1 +552739,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1,548.2425,[M+H]+,60.0,test,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1 +552740,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1,548.2425,[M+H]+,15.0,test,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1 +552741,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1,548.2425,[M+H]+,20.0,test,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1 +552742,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1,548.2425,[M+H]+,20.0,test,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1 +552743,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1,548.2425,[M+H]+,20.0,test,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1 +552744,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1,548.2425,[M+H]+,15.0,test,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1 +552745,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1,548.2425,[M+H]+,60.0,test,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1 +552746,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1,548.2425,[M+H]+,30.0,test,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1 +552747,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1,548.2425,[M+H]+,20.0,test,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1 +552748,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1,548.2425,[M+H]+,60.0,test,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1 +552749,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1,548.2425,[M+H]+,20.0,test,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1 +552750,CO[C@H]1/C=C/CC/C=C/C(=O)O[C@H]([C@H](C)C(=O)CCCC2CC(=O)NC(=O)C2)C(C)=C[C@@H](C)[C@@H]1O,488.26538,[M-H]-,20.0,test,CO[C@H]1/C=C/CC/C=C/C(=O)O[C@H]([C@H](C)C(=O)CCCC2CC(=O)NC(=O)C2)C(C)=C[C@@H](C)[C@@H]1O +552751,CO[C@H]1/C=C/CC/C=C/C(=O)O[C@H]([C@H](C)C(=O)CCCC2CC(=O)NC(=O)C2)C(C)=C[C@@H](C)[C@@H]1O,488.26538,[M-H]-,20.0,test,CO[C@H]1/C=C/CC/C=C/C(=O)O[C@H]([C@H](C)C(=O)CCCC2CC(=O)NC(=O)C2)C(C)=C[C@@H](C)[C@@H]1O +552752,CO[C@H]1/C=C/CC/C=C/C(=O)O[C@H]([C@H](C)C(=O)CCCC2CC(=O)NC(=O)C2)C(C)=C[C@@H](C)[C@@H]1O,488.26538,[M-H]-,60.0,test,CO[C@H]1/C=C/CC/C=C/C(=O)O[C@H]([C@H](C)C(=O)CCCC2CC(=O)NC(=O)C2)C(C)=C[C@@H](C)[C@@H]1O +552753,CO[C@H]1/C=C/CC/C=C/C(=O)O[C@H]([C@H](C)C(=O)CCCC2CC(=O)NC(=O)C2)C(C)=C[C@@H](C)[C@@H]1O,488.26538,[M-H]-,30.0,test,CO[C@H]1/C=C/CC/C=C/C(=O)O[C@H]([C@H](C)C(=O)CCCC2CC(=O)NC(=O)C2)C(C)=C[C@@H](C)[C@@H]1O +552754,CO[C@H]1/C=C/CC/C=C/C(=O)O[C@H]([C@H](C)C(=O)CCCC2CC(=O)NC(=O)C2)C(C)=C[C@@H](C)[C@@H]1O,488.26538,[M-H]-,20.0,test,CO[C@H]1/C=C/CC/C=C/C(=O)O[C@H]([C@H](C)C(=O)CCCC2CC(=O)NC(=O)C2)C(C)=C[C@@H](C)[C@@H]1O +552755,CO[C@H]1/C=C/CC/C=C/C(=O)O[C@H]([C@H](C)C(=O)CCCC2CC(=O)NC(=O)C2)C(C)=C[C@@H](C)[C@@H]1O,488.26538,[M-H]-,60.0,test,CO[C@H]1/C=C/CC/C=C/C(=O)O[C@H]([C@H](C)C(=O)CCCC2CC(=O)NC(=O)C2)C(C)=C[C@@H](C)[C@@H]1O +552756,CO[C@H]1/C=C/CC/C=C/C(=O)O[C@H]([C@H](C)C(=O)CCCC2CC(=O)NC(=O)C2)C(C)=C[C@@H](C)[C@@H]1O,488.26538,[M-H]-,30.0,test,CO[C@H]1/C=C/CC/C=C/C(=O)O[C@H]([C@H](C)C(=O)CCCC2CC(=O)NC(=O)C2)C(C)=C[C@@H](C)[C@@H]1O +552757,CO[C@H]1/C=C/CC/C=C/C(=O)O[C@H]([C@H](C)C(=O)CCCC2CC(=O)NC(=O)C2)C(C)=C[C@@H](C)[C@@H]1O,488.26538,[M-H]-,20.0,test,CO[C@H]1/C=C/CC/C=C/C(=O)O[C@H]([C@H](C)C(=O)CCCC2CC(=O)NC(=O)C2)C(C)=C[C@@H](C)[C@@H]1O +552758,CO[C@H]1/C=C/CC/C=C/C(=O)O[C@H]([C@H](C)C(=O)CCCC2CC(=O)NC(=O)C2)C(C)=C[C@@H](C)[C@@H]1O,490.27993,[M+H]+,15.0,test,CO[C@H]1/C=C/CC/C=C/C(=O)O[C@H]([C@H](C)C(=O)CCCC2CC(=O)NC(=O)C2)C(C)=C[C@@H](C)[C@@H]1O +552759,CO[C@H]1/C=C/CC/C=C/C(=O)O[C@H]([C@H](C)C(=O)CCCC2CC(=O)NC(=O)C2)C(C)=C[C@@H](C)[C@@H]1O,490.27993,[M+H]+,15.0,test,CO[C@H]1/C=C/CC/C=C/C(=O)O[C@H]([C@H](C)C(=O)CCCC2CC(=O)NC(=O)C2)C(C)=C[C@@H](C)[C@@H]1O +552760,CO[C@H]1/C=C/CC/C=C/C(=O)O[C@H]([C@H](C)C(=O)CCCC2CC(=O)NC(=O)C2)C(C)=C[C@@H](C)[C@@H]1O,490.27993,[M+H]+,20.0,test,CO[C@H]1/C=C/CC/C=C/C(=O)O[C@H]([C@H](C)C(=O)CCCC2CC(=O)NC(=O)C2)C(C)=C[C@@H](C)[C@@H]1O +552761,CO[C@H]1/C=C/CC/C=C/C(=O)O[C@H]([C@H](C)C(=O)CCCC2CC(=O)NC(=O)C2)C(C)=C[C@@H](C)[C@@H]1O,490.27993,[M+H]+,60.0,test,CO[C@H]1/C=C/CC/C=C/C(=O)O[C@H]([C@H](C)C(=O)CCCC2CC(=O)NC(=O)C2)C(C)=C[C@@H](C)[C@@H]1O +552762,CO[C@H]1/C=C/CC/C=C/C(=O)O[C@H]([C@H](C)C(=O)CCCC2CC(=O)NC(=O)C2)C(C)=C[C@@H](C)[C@@H]1O,490.27993,[M+H]+,15.0,test,CO[C@H]1/C=C/CC/C=C/C(=O)O[C@H]([C@H](C)C(=O)CCCC2CC(=O)NC(=O)C2)C(C)=C[C@@H](C)[C@@H]1O +552763,CO[C@H]1/C=C/CC/C=C/C(=O)O[C@H]([C@H](C)C(=O)CCCC2CC(=O)NC(=O)C2)C(C)=C[C@@H](C)[C@@H]1O,507.30648,[M+NH4]+,20.0,test,CO[C@H]1/C=C/CC/C=C/C(=O)O[C@H]([C@H](C)C(=O)CCCC2CC(=O)NC(=O)C2)C(C)=C[C@@H](C)[C@@H]1O +552764,CO[C@H]1/C=C/CC/C=C/C(=O)O[C@H]([C@H](C)C(=O)CCCC2CC(=O)NC(=O)C2)C(C)=C[C@@H](C)[C@@H]1O,507.30648,[M+NH4]+,20.0,test,CO[C@H]1/C=C/CC/C=C/C(=O)O[C@H]([C@H](C)C(=O)CCCC2CC(=O)NC(=O)C2)C(C)=C[C@@H](C)[C@@H]1O +552765,CO[C@H]1/C=C/CC/C=C/C(=O)O[C@H]([C@H](C)C(=O)CCCC2CC(=O)NC(=O)C2)C(C)=C[C@@H](C)[C@@H]1O,507.30648,[M+NH4]+,60.0,test,CO[C@H]1/C=C/CC/C=C/C(=O)O[C@H]([C@H](C)C(=O)CCCC2CC(=O)NC(=O)C2)C(C)=C[C@@H](C)[C@@H]1O +552766,CO[C@H]1/C=C/CC/C=C/C(=O)O[C@H]([C@H](C)C(=O)CCCC2CC(=O)NC(=O)C2)C(C)=C[C@@H](C)[C@@H]1O,507.30648,[M+NH4]+,15.0,test,CO[C@H]1/C=C/CC/C=C/C(=O)O[C@H]([C@H](C)C(=O)CCCC2CC(=O)NC(=O)C2)C(C)=C[C@@H](C)[C@@H]1O +552767,CO[C@H]1/C=C/CC/C=C/C(=O)O[C@H]([C@H](C)C(=O)CCCC2CC(=O)NC(=O)C2)C(C)=C[C@@H](C)[C@@H]1O,507.30648,[M+NH4]+,20.0,test,CO[C@H]1/C=C/CC/C=C/C(=O)O[C@H]([C@H](C)C(=O)CCCC2CC(=O)NC(=O)C2)C(C)=C[C@@H](C)[C@@H]1O +552768,CO[C@H]1/C=C/CC/C=C/C(=O)O[C@H]([C@H](C)C(=O)CCCC2CC(=O)NC(=O)C2)C(C)=C[C@@H](C)[C@@H]1O,507.30648,[M+NH4]+,60.0,test,CO[C@H]1/C=C/CC/C=C/C(=O)O[C@H]([C@H](C)C(=O)CCCC2CC(=O)NC(=O)C2)C(C)=C[C@@H](C)[C@@H]1O +552769,CO[C@H]1/C=C/CC/C=C/C(=O)O[C@H]([C@H](C)C(=O)CCCC2CC(=O)NC(=O)C2)C(C)=C[C@@H](C)[C@@H]1O,507.30648,[M+NH4]+,15.0,test,CO[C@H]1/C=C/CC/C=C/C(=O)O[C@H]([C@H](C)C(=O)CCCC2CC(=O)NC(=O)C2)C(C)=C[C@@H](C)[C@@H]1O +552770,CO[C@H]1/C=C/CC/C=C/C(=O)O[C@H]([C@H](C)C(=O)CCCC2CC(=O)NC(=O)C2)C(C)=C[C@@H](C)[C@@H]1O,507.30648,[M+NH4]+,20.0,test,CO[C@H]1/C=C/CC/C=C/C(=O)O[C@H]([C@H](C)C(=O)CCCC2CC(=O)NC(=O)C2)C(C)=C[C@@H](C)[C@@H]1O +552771,CCCNc1cc(N2CCC(CCC(=O)NC3CCN(Cc4ccccc4)CC3)CC2)ncn1,499.29576,[M+Cl]-,20.0,test,CCCNc1cc(N2CCC(CCC(=O)NC3CCN(Cc4ccccc4)CC3)CC2)ncn1 +552772,CCCNc1cc(N2CCC(CCC(=O)NC3CCN(Cc4ccccc4)CC3)CC2)ncn1,499.29576,[M+Cl]-,15.0,test,CCCNc1cc(N2CCC(CCC(=O)NC3CCN(Cc4ccccc4)CC3)CC2)ncn1 +552773,CCCNc1cc(N2CCC(CCC(=O)NC3CCN(Cc4ccccc4)CC3)CC2)ncn1,509.32456,[M+FA]-,20.0,test,CCCNc1cc(N2CCC(CCC(=O)NC3CCN(Cc4ccccc4)CC3)CC2)ncn1 +552774,CCCNc1cc(N2CCC(CCC(=O)NC3CCN(Cc4ccccc4)CC3)CC2)ncn1,509.32456,[M+FA]-,60.0,test,CCCNc1cc(N2CCC(CCC(=O)NC3CCN(Cc4ccccc4)CC3)CC2)ncn1 +552775,CCCNc1cc(N2CCC(CCC(=O)NC3CCN(Cc4ccccc4)CC3)CC2)ncn1,509.32456,[M+FA]-,15.0,test,CCCNc1cc(N2CCC(CCC(=O)NC3CCN(Cc4ccccc4)CC3)CC2)ncn1 +552776,CCCNc1cc(N2CCC(CCC(=O)NC3CCN(Cc4ccccc4)CC3)CC2)ncn1,509.32456,[M+FA]-,15.0,test,CCCNc1cc(N2CCC(CCC(=O)NC3CCN(Cc4ccccc4)CC3)CC2)ncn1 +552777,CCCNc1cc(N2CCC(CCC(=O)NC3CCN(Cc4ccccc4)CC3)CC2)ncn1,509.32456,[M+FA]-,60.0,test,CCCNc1cc(N2CCC(CCC(=O)NC3CCN(Cc4ccccc4)CC3)CC2)ncn1 +552778,CCCNc1cc(N2CCC(CCC(=O)NC3CCN(Cc4ccccc4)CC3)CC2)ncn1,509.32456,[M+FA]-,20.0,test,CCCNc1cc(N2CCC(CCC(=O)NC3CCN(Cc4ccccc4)CC3)CC2)ncn1 +552779,CCCNc1cc(N2CCC(CCC(=O)NC3CCN(Cc4ccccc4)CC3)CC2)ncn1,465.33364,[M+H]+,20.0,test,CCCNc1cc(N2CCC(CCC(=O)NC3CCN(Cc4ccccc4)CC3)CC2)ncn1 +552780,CCCNc1cc(N2CCC(CCC(=O)NC3CCN(Cc4ccccc4)CC3)CC2)ncn1,465.33364,[M+H]+,20.0,test,CCCNc1cc(N2CCC(CCC(=O)NC3CCN(Cc4ccccc4)CC3)CC2)ncn1 +552781,CCCNc1cc(N2CCC(CCC(=O)NC3CCN(Cc4ccccc4)CC3)CC2)ncn1,465.33364,[M+H]+,60.0,test,CCCNc1cc(N2CCC(CCC(=O)NC3CCN(Cc4ccccc4)CC3)CC2)ncn1 +552782,CCCNc1cc(N2CCC(CCC(=O)NC3CCN(Cc4ccccc4)CC3)CC2)ncn1,465.33364,[M+H]+,15.0,test,CCCNc1cc(N2CCC(CCC(=O)NC3CCN(Cc4ccccc4)CC3)CC2)ncn1 +552783,CCCNc1cc(N2CCC(CCC(=O)NC3CCN(Cc4ccccc4)CC3)CC2)ncn1,465.33364,[M+H]+,20.0,test,CCCNc1cc(N2CCC(CCC(=O)NC3CCN(Cc4ccccc4)CC3)CC2)ncn1 +552784,CCCNc1cc(N2CCC(CCC(=O)NC3CCN(Cc4ccccc4)CC3)CC2)ncn1,465.33364,[M+H]+,60.0,test,CCCNc1cc(N2CCC(CCC(=O)NC3CCN(Cc4ccccc4)CC3)CC2)ncn1 +552785,CCCNc1cc(N2CCC(CCC(=O)NC3CCN(Cc4ccccc4)CC3)CC2)ncn1,465.33364,[M+H]+,20.0,test,CCCNc1cc(N2CCC(CCC(=O)NC3CCN(Cc4ccccc4)CC3)CC2)ncn1 +552786,C[C@H](/C=C/[C@@H](O)C1CC1)[C@H]1CC[C@@H]2[C@]1(C)CCC[C@@]21[C@@H]2CC3=C(C[C@@H](O)C[C@@H]3O)[C@@H]21,377.2839,[M+H-2H2O]+,20.0,test,C[C@H](/C=C/[C@@H](O)C1CC1)[C@H]1CC[C@@H]2[C@]1(C)CCC[C@@]21[C@@H]2CC3=C(C[C@@H](O)C[C@@H]3O)[C@@H]21 +552787,C[C@H](/C=C/[C@@H](O)C1CC1)[C@H]1CC[C@@H]2[C@]1(C)CCC[C@@]21[C@@H]2CC3=C(C[C@@H](O)C[C@@H]3O)[C@@H]21,377.2839,[M+H-2H2O]+,20.0,test,C[C@H](/C=C/[C@@H](O)C1CC1)[C@H]1CC[C@@H]2[C@]1(C)CCC[C@@]21[C@@H]2CC3=C(C[C@@H](O)C[C@@H]3O)[C@@H]21 +552788,C[C@H](/C=C/[C@@H](O)C1CC1)[C@H]1CC[C@@H]2[C@]1(C)CCC[C@@]21[C@@H]2CC3=C(C[C@@H](O)C[C@@H]3O)[C@@H]21,377.2839,[M+H-2H2O]+,60.0,test,C[C@H](/C=C/[C@@H](O)C1CC1)[C@H]1CC[C@@H]2[C@]1(C)CCC[C@@]21[C@@H]2CC3=C(C[C@@H](O)C[C@@H]3O)[C@@H]21 +552789,C[C@H](/C=C/[C@@H](O)C1CC1)[C@H]1CC[C@@H]2[C@]1(C)CCC[C@@]21[C@@H]2CC3=C(C[C@@H](O)C[C@@H]3O)[C@@H]21,377.2839,[M+H-2H2O]+,30.0,test,C[C@H](/C=C/[C@@H](O)C1CC1)[C@H]1CC[C@@H]2[C@]1(C)CCC[C@@]21[C@@H]2CC3=C(C[C@@H](O)C[C@@H]3O)[C@@H]21 +552790,C[C@H](/C=C/[C@@H](O)C1CC1)[C@H]1CC[C@@H]2[C@]1(C)CCC[C@@]21[C@@H]2CC3=C(C[C@@H](O)C[C@@H]3O)[C@@H]21,377.2839,[M+H-2H2O]+,20.0,test,C[C@H](/C=C/[C@@H](O)C1CC1)[C@H]1CC[C@@H]2[C@]1(C)CCC[C@@]21[C@@H]2CC3=C(C[C@@H](O)C[C@@H]3O)[C@@H]21 +552791,CC1=C2C[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]2CC[C@]12O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C,412.32101,[M+H]+,20.0,test,CC1=C2C[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]2CC[C@]12O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C +552792,CC1=C2C[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]2CC[C@]12O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C,412.32101,[M+H]+,20.0,test,CC1=C2C[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]2CC[C@]12O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C +552793,CC1=C2C[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]2CC[C@]12O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C,412.32101,[M+H]+,45.0,test,CC1=C2C[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]2CC[C@]12O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C +552794,CC1=C2C[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]2CC[C@]12O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C,412.32101,[M+H]+,60.0,test,CC1=C2C[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]2CC[C@]12O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C +552795,CC1=C2C[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]2CC[C@]12O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C,412.32101,[M+H]+,20.0,test,CC1=C2C[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]2CC[C@]12O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C +552796,CC1=C2C[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]2CC[C@]12O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C,412.32101,[M+H]+,20.0,test,CC1=C2C[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]2CC[C@]12O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C +552797,CC1=C2C[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]2CC[C@]12O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C,412.32101,[M+H]+,60.0,test,CC1=C2C[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]2CC[C@]12O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C +552798,C[C@H]1CC[C@@H]2N(C1)C[C@@H]1[C@H]([C@@H](O)[C@H](O)[C@]3(O)[C@H]1C[C@@]14OC5(O)[C@@H](C[C@@H](O)[C@@H]31)[C@]4(C)CC[C@@H]5O)[C@]2(C)O,554.29707,[M+FA]-,20.0,test,C[C@H]1CC[C@@H]2N(C1)C[C@@H]1[C@H]([C@@H](O)[C@H](O)[C@]3(O)[C@H]1C[C@@]14OC5(O)[C@@H](C[C@@H](O)[C@@H]31)[C@]4(C)CC[C@@H]5O)[C@]2(C)O +552799,C[C@H]1CC[C@@H]2N(C1)C[C@@H]1[C@H]([C@@H](O)[C@H](O)[C@]3(O)[C@H]1C[C@@]14OC5(O)[C@@H](C[C@@H](O)[C@@H]31)[C@]4(C)CC[C@@H]5O)[C@]2(C)O,554.29707,[M+FA]-,20.0,test,C[C@H]1CC[C@@H]2N(C1)C[C@@H]1[C@H]([C@@H](O)[C@H](O)[C@]3(O)[C@H]1C[C@@]14OC5(O)[C@@H](C[C@@H](O)[C@@H]31)[C@]4(C)CC[C@@H]5O)[C@]2(C)O +552800,C[C@H]1CC[C@@H]2N(C1)C[C@@H]1[C@H]([C@@H](O)[C@H](O)[C@]3(O)[C@H]1C[C@@]14OC5(O)[C@@H](C[C@@H](O)[C@@H]31)[C@]4(C)CC[C@@H]5O)[C@]2(C)O,554.29707,[M+FA]-,60.0,test,C[C@H]1CC[C@@H]2N(C1)C[C@@H]1[C@H]([C@@H](O)[C@H](O)[C@]3(O)[C@H]1C[C@@]14OC5(O)[C@@H](C[C@@H](O)[C@@H]31)[C@]4(C)CC[C@@H]5O)[C@]2(C)O +552801,C[C@H]1CC[C@@H]2N(C1)C[C@@H]1[C@H]([C@@H](O)[C@H](O)[C@]3(O)[C@H]1C[C@@]14OC5(O)[C@@H](C[C@@H](O)[C@@H]31)[C@]4(C)CC[C@@H]5O)[C@]2(C)O,554.29707,[M+FA]-,15.0,test,C[C@H]1CC[C@@H]2N(C1)C[C@@H]1[C@H]([C@@H](O)[C@H](O)[C@]3(O)[C@H]1C[C@@]14OC5(O)[C@@H](C[C@@H](O)[C@@H]31)[C@]4(C)CC[C@@H]5O)[C@]2(C)O +552802,C[C@H]1CC[C@@H]2N(C1)C[C@@H]1[C@H]([C@@H](O)[C@H](O)[C@]3(O)[C@H]1C[C@@]14OC5(O)[C@@H](C[C@@H](O)[C@@H]31)[C@]4(C)CC[C@@H]5O)[C@]2(C)O,554.29707,[M+FA]-,20.0,test,C[C@H]1CC[C@@H]2N(C1)C[C@@H]1[C@H]([C@@H](O)[C@H](O)[C@]3(O)[C@H]1C[C@@]14OC5(O)[C@@H](C[C@@H](O)[C@@H]31)[C@]4(C)CC[C@@H]5O)[C@]2(C)O +552803,C[C@H]1CC[C@@H]2N(C1)C[C@@H]1[C@H]([C@@H](O)[C@H](O)[C@]3(O)[C@H]1C[C@@]14OC5(O)[C@@H](C[C@@H](O)[C@@H]31)[C@]4(C)CC[C@@H]5O)[C@]2(C)O,510.30614,[M+H]+,20.0,test,C[C@H]1CC[C@@H]2N(C1)C[C@@H]1[C@H]([C@@H](O)[C@H](O)[C@]3(O)[C@H]1C[C@@]14OC5(O)[C@@H](C[C@@H](O)[C@@H]31)[C@]4(C)CC[C@@H]5O)[C@]2(C)O +552804,C[C@H]1CC[C@@H]2N(C1)C[C@@H]1[C@H]([C@@H](O)[C@H](O)[C@]3(O)[C@H]1C[C@@]14OC5(O)[C@@H](C[C@@H](O)[C@@H]31)[C@]4(C)CC[C@@H]5O)[C@]2(C)O,510.30614,[M+H]+,20.0,test,C[C@H]1CC[C@@H]2N(C1)C[C@@H]1[C@H]([C@@H](O)[C@H](O)[C@]3(O)[C@H]1C[C@@]14OC5(O)[C@@H](C[C@@H](O)[C@@H]31)[C@]4(C)CC[C@@H]5O)[C@]2(C)O +552805,C[C@H]1CC[C@@H]2N(C1)C[C@@H]1[C@H]([C@@H](O)[C@H](O)[C@]3(O)[C@H]1C[C@@]14OC5(O)[C@@H](C[C@@H](O)[C@@H]31)[C@]4(C)CC[C@@H]5O)[C@]2(C)O,510.30614,[M+H]+,60.0,test,C[C@H]1CC[C@@H]2N(C1)C[C@@H]1[C@H]([C@@H](O)[C@H](O)[C@]3(O)[C@H]1C[C@@]14OC5(O)[C@@H](C[C@@H](O)[C@@H]31)[C@]4(C)CC[C@@H]5O)[C@]2(C)O +552806,C[C@H]1CC[C@@H]2N(C1)C[C@@H]1[C@H]([C@@H](O)[C@H](O)[C@]3(O)[C@H]1C[C@@]14OC5(O)[C@@H](C[C@@H](O)[C@@H]31)[C@]4(C)CC[C@@H]5O)[C@]2(C)O,510.30614,[M+H]+,20.0,test,C[C@H]1CC[C@@H]2N(C1)C[C@@H]1[C@H]([C@@H](O)[C@H](O)[C@]3(O)[C@H]1C[C@@]14OC5(O)[C@@H](C[C@@H](O)[C@@H]31)[C@]4(C)CC[C@@H]5O)[C@]2(C)O +552807,C[C@H]1CC[C@@H]2N(C1)C[C@@H]1[C@H]([C@@H](O)[C@H](O)[C@]3(O)[C@H]1C[C@@]14OC5(O)[C@@H](C[C@@H](O)[C@@H]31)[C@]4(C)CC[C@@H]5O)[C@]2(C)O,510.30614,[M+H]+,60.0,test,C[C@H]1CC[C@@H]2N(C1)C[C@@H]1[C@H]([C@@H](O)[C@H](O)[C@]3(O)[C@H]1C[C@@]14OC5(O)[C@@H](C[C@@H](O)[C@@H]31)[C@]4(C)CC[C@@H]5O)[C@]2(C)O +552808,C[C@H]1CC[C@@H]2N(C1)C[C@@H]1[C@H]([C@@H](O)[C@H](O)[C@]3(O)[C@H]1C[C@@]14OC5(O)[C@@H](C[C@@H](O)[C@@H]31)[C@]4(C)CC[C@@H]5O)[C@]2(C)O,510.30614,[M+H]+,20.0,test,C[C@H]1CC[C@@H]2N(C1)C[C@@H]1[C@H]([C@@H](O)[C@H](O)[C@]3(O)[C@H]1C[C@@]14OC5(O)[C@@H](C[C@@H](O)[C@@H]31)[C@]4(C)CC[C@@H]5O)[C@]2(C)O +552809,COc1c(OCCOCCN(C)C)cc2nc(N3CCCN(C)CC3)nc(NC3CCN(C)CC3)c2c1,516.36566,[M+H]+,20.0,test,COc1cc2c(NC3CCN(C)CC3)nc(N3CCCN(C)CC3)nc2cc1OCCOCCN(C)C +552810,COc1c(OCCOCCN(C)C)cc2nc(N3CCCN(C)CC3)nc(NC3CCN(C)CC3)c2c1,516.36566,[M+H]+,20.0,test,COc1cc2c(NC3CCN(C)CC3)nc(N3CCCN(C)CC3)nc2cc1OCCOCCN(C)C +552811,COc1c(OCCOCCN(C)C)cc2nc(N3CCCN(C)CC3)nc(NC3CCN(C)CC3)c2c1,516.36566,[M+H]+,60.0,test,COc1cc2c(NC3CCN(C)CC3)nc(N3CCCN(C)CC3)nc2cc1OCCOCCN(C)C +552812,COc1c(OCCOCCN(C)C)cc2nc(N3CCCN(C)CC3)nc(NC3CCN(C)CC3)c2c1,516.36566,[M+H]+,20.0,test,COc1cc2c(NC3CCN(C)CC3)nc(N3CCCN(C)CC3)nc2cc1OCCOCCN(C)C +552813,COc1c(OCCOCCN(C)C)cc2nc(N3CCCN(C)CC3)nc(NC3CCN(C)CC3)c2c1,516.36566,[M+H]+,45.0,test,COc1cc2c(NC3CCN(C)CC3)nc(N3CCCN(C)CC3)nc2cc1OCCOCCN(C)C +552814,COc1c(OCCOCCN(C)C)cc2nc(N3CCCN(C)CC3)nc(NC3CCN(C)CC3)c2c1,516.36566,[M+H]+,60.0,test,COc1cc2c(NC3CCN(C)CC3)nc(N3CCCN(C)CC3)nc2cc1OCCOCCN(C)C +552815,COc1c(OCCOCCN(C)C)cc2nc(N3CCCN(C)CC3)nc(NC3CCN(C)CC3)c2c1,516.36566,[M+H]+,20.0,test,COc1cc2c(NC3CCN(C)CC3)nc(N3CCCN(C)CC3)nc2cc1OCCOCCN(C)C +552816,COc1c(OCCOCCN(C)C)cc2nc(N3CCCN(C)CC3)nc(NC3CCN(C)CC3)c2c1,516.36566,[M+H]+,45.0,test,COc1cc2c(NC3CCN(C)CC3)nc(N3CCCN(C)CC3)nc2cc1OCCOCCN(C)C +552817,CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,367.33594,[M+H-2H2O]+,20.0,test,CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C +552818,CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,367.33594,[M+H-2H2O]+,20.0,test,CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C +552819,CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,367.33594,[M+H-2H2O]+,60.0,test,CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C +552820,CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,367.33594,[M+H-2H2O]+,30.0,test,CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C +552821,CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,367.33594,[M+H-2H2O]+,20.0,test,CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C +552822,CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC(O)COC1OC(CO)C(O)C(O)C1O,559.31239,[M+FA]-,20.0,test,CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC(O)COC1OC(CO)C(O)C(O)C1O +552823,CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC(O)COC1OC(CO)C(O)C(O)C1O,559.31239,[M+FA]-,20.0,test,CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC(O)COC1OC(CO)C(O)C(O)C1O +552824,CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC(O)COC1OC(CO)C(O)C(O)C1O,559.31239,[M+FA]-,60.0,test,CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC(O)COC1OC(CO)C(O)C(O)C1O +552825,CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC(O)COC1OC(CO)C(O)C(O)C1O,559.31239,[M+FA]-,15.0,test,CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC(O)COC1OC(CO)C(O)C(O)C1O +552826,CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC(O)COC1OC(CO)C(O)C(O)C1O,559.31239,[M+FA]-,20.0,test,CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC(O)COC1OC(CO)C(O)C(O)C1O +552827,CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC(O)COC1OC(CO)C(O)C(O)C1O,532.34801,[M+NH4]+,20.0,test,CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC(O)COC1OC(CO)C(O)C(O)C1O +552828,CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC(O)COC1OC(CO)C(O)C(O)C1O,532.34801,[M+NH4]+,20.0,test,CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC(O)COC1OC(CO)C(O)C(O)C1O +552829,CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC(O)COC1OC(CO)C(O)C(O)C1O,532.34801,[M+NH4]+,60.0,test,CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC(O)COC1OC(CO)C(O)C(O)C1O +552830,CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC(O)COC1OC(CO)C(O)C(O)C1O,532.34801,[M+NH4]+,15.0,test,CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC(O)COC1OC(CO)C(O)C(O)C1O +552831,CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC(O)COC1OC(CO)C(O)C(O)C1O,532.34801,[M+NH4]+,20.0,test,CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC(O)COC1OC(CO)C(O)C(O)C1O +552832,O=C(COc1cc2c(cc1)c(-c1ccccc1)cc(=O)o2)NC(Cc1c[nH]c2ccccc12)C(=O)O,481.14051,[M-H]-,20.0,test,O=C(COc1ccc2c(-c3ccccc3)cc(=O)oc2c1)NC(Cc1c[nH]c2ccccc12)C(=O)O +552833,O=C(COc1cc2c(cc1)c(-c1ccccc1)cc(=O)o2)NC(Cc1c[nH]c2ccccc12)C(=O)O,481.14051,[M-H]-,20.0,test,O=C(COc1ccc2c(-c3ccccc3)cc(=O)oc2c1)NC(Cc1c[nH]c2ccccc12)C(=O)O +552834,O=C(COc1cc2c(cc1)c(-c1ccccc1)cc(=O)o2)NC(Cc1c[nH]c2ccccc12)C(=O)O,481.14051,[M-H]-,60.0,test,O=C(COc1ccc2c(-c3ccccc3)cc(=O)oc2c1)NC(Cc1c[nH]c2ccccc12)C(=O)O +552835,O=C(COc1cc2c(cc1)c(-c1ccccc1)cc(=O)o2)NC(Cc1c[nH]c2ccccc12)C(=O)O,481.14051,[M-H]-,30.0,test,O=C(COc1ccc2c(-c3ccccc3)cc(=O)oc2c1)NC(Cc1c[nH]c2ccccc12)C(=O)O +552836,O=C(COc1cc2c(cc1)c(-c1ccccc1)cc(=O)o2)NC(Cc1c[nH]c2ccccc12)C(=O)O,481.14051,[M-H]-,20.0,test,O=C(COc1ccc2c(-c3ccccc3)cc(=O)oc2c1)NC(Cc1c[nH]c2ccccc12)C(=O)O +552837,O=C(COc1cc2c(cc1)c(-c1ccccc1)cc(=O)o2)NC(Cc1c[nH]c2ccccc12)C(=O)O,483.15506,[M+H]+,20.0,test,O=C(COc1ccc2c(-c3ccccc3)cc(=O)oc2c1)NC(Cc1c[nH]c2ccccc12)C(=O)O +552838,O=C(COc1cc2c(cc1)c(-c1ccccc1)cc(=O)o2)NC(Cc1c[nH]c2ccccc12)C(=O)O,483.15506,[M+H]+,20.0,test,O=C(COc1ccc2c(-c3ccccc3)cc(=O)oc2c1)NC(Cc1c[nH]c2ccccc12)C(=O)O +552839,O=C(COc1cc2c(cc1)c(-c1ccccc1)cc(=O)o2)NC(Cc1c[nH]c2ccccc12)C(=O)O,483.15506,[M+H]+,60.0,test,O=C(COc1ccc2c(-c3ccccc3)cc(=O)oc2c1)NC(Cc1c[nH]c2ccccc12)C(=O)O +552840,O=C(COc1cc2c(cc1)c(-c1ccccc1)cc(=O)o2)NC(Cc1c[nH]c2ccccc12)C(=O)O,483.15506,[M+H]+,30.0,test,O=C(COc1ccc2c(-c3ccccc3)cc(=O)oc2c1)NC(Cc1c[nH]c2ccccc12)C(=O)O +552841,O=C(COc1cc2c(cc1)c(-c1ccccc1)cc(=O)o2)NC(Cc1c[nH]c2ccccc12)C(=O)O,483.15506,[M+H]+,20.0,test,O=C(COc1ccc2c(-c3ccccc3)cc(=O)oc2c1)NC(Cc1c[nH]c2ccccc12)C(=O)O +552842,COC(=O)C1c2c(/C=C/C(=O)OC(Cc3cc(O)c(O)cc3)C(=O)O)ccc(O)c2OC1c1cc(O)c(O)cc1,551.1195,[M-H]-,20.0,test,COC(=O)C1c2c(/C=C/C(=O)OC(Cc3ccc(O)c(O)c3)C(=O)O)ccc(O)c2OC1c1ccc(O)c(O)c1 +552843,COC(=O)C1c2c(/C=C/C(=O)OC(Cc3cc(O)c(O)cc3)C(=O)O)ccc(O)c2OC1c1cc(O)c(O)cc1,551.1195,[M-H]-,20.0,test,COC(=O)C1c2c(/C=C/C(=O)OC(Cc3ccc(O)c(O)c3)C(=O)O)ccc(O)c2OC1c1ccc(O)c(O)c1 +552844,COC(=O)C1c2c(/C=C/C(=O)OC(Cc3cc(O)c(O)cc3)C(=O)O)ccc(O)c2OC1c1cc(O)c(O)cc1,551.1195,[M-H]-,60.0,test,COC(=O)C1c2c(/C=C/C(=O)OC(Cc3ccc(O)c(O)c3)C(=O)O)ccc(O)c2OC1c1ccc(O)c(O)c1 +552845,COC(=O)C1c2c(/C=C/C(=O)OC(Cc3cc(O)c(O)cc3)C(=O)O)ccc(O)c2OC1c1cc(O)c(O)cc1,551.1195,[M-H]-,30.0,test,COC(=O)C1c2c(/C=C/C(=O)OC(Cc3ccc(O)c(O)c3)C(=O)O)ccc(O)c2OC1c1ccc(O)c(O)c1 +552846,COC(=O)C1c2c(/C=C/C(=O)OC(Cc3cc(O)c(O)cc3)C(=O)O)ccc(O)c2OC1c1cc(O)c(O)cc1,551.1195,[M-H]-,20.0,test,COC(=O)C1c2c(/C=C/C(=O)OC(Cc3ccc(O)c(O)c3)C(=O)O)ccc(O)c2OC1c1ccc(O)c(O)c1 +552847,COC(=O)C1c2c(/C=C/C(=O)OC(Cc3cc(O)c(O)cc3)C(=O)O)ccc(O)c2OC1c1cc(O)c(O)cc1,570.1606,[M+NH4]+,20.0,test,COC(=O)C1c2c(/C=C/C(=O)OC(Cc3ccc(O)c(O)c3)C(=O)O)ccc(O)c2OC1c1ccc(O)c(O)c1 +552848,COC(=O)C1c2c(/C=C/C(=O)OC(Cc3cc(O)c(O)cc3)C(=O)O)ccc(O)c2OC1c1cc(O)c(O)cc1,570.1606,[M+NH4]+,20.0,test,COC(=O)C1c2c(/C=C/C(=O)OC(Cc3ccc(O)c(O)c3)C(=O)O)ccc(O)c2OC1c1ccc(O)c(O)c1 +552849,COC(=O)C1c2c(/C=C/C(=O)OC(Cc3cc(O)c(O)cc3)C(=O)O)ccc(O)c2OC1c1cc(O)c(O)cc1,570.1606,[M+NH4]+,60.0,test,COC(=O)C1c2c(/C=C/C(=O)OC(Cc3ccc(O)c(O)c3)C(=O)O)ccc(O)c2OC1c1ccc(O)c(O)c1 +552850,COC(=O)C1c2c(/C=C/C(=O)OC(Cc3cc(O)c(O)cc3)C(=O)O)ccc(O)c2OC1c1cc(O)c(O)cc1,570.1606,[M+NH4]+,15.0,test,COC(=O)C1c2c(/C=C/C(=O)OC(Cc3ccc(O)c(O)c3)C(=O)O)ccc(O)c2OC1c1ccc(O)c(O)c1 +552851,COC(=O)C1c2c(/C=C/C(=O)OC(Cc3cc(O)c(O)cc3)C(=O)O)ccc(O)c2OC1c1cc(O)c(O)cc1,570.1606,[M+NH4]+,20.0,test,COC(=O)C1c2c(/C=C/C(=O)OC(Cc3ccc(O)c(O)c3)C(=O)O)ccc(O)c2OC1c1ccc(O)c(O)c1 +552852,O=C(O)c1ccc(CSc2nc(-c3ccccc3)cc(N3CCN(c4ccccc4Cl)CC3)n2)cc1,515.1314,[M-H]-,20.0,test,O=C(O)c1ccc(CSc2nc(-c3ccccc3)cc(N3CCN(c4ccccc4Cl)CC3)n2)cc1 +552853,O=C(O)c1ccc(CSc2nc(-c3ccccc3)cc(N3CCN(c4ccccc4Cl)CC3)n2)cc1,515.1314,[M-H]-,20.0,test,O=C(O)c1ccc(CSc2nc(-c3ccccc3)cc(N3CCN(c4ccccc4Cl)CC3)n2)cc1 +552854,O=C(O)c1ccc(CSc2nc(-c3ccccc3)cc(N3CCN(c4ccccc4Cl)CC3)n2)cc1,515.1314,[M-H]-,60.0,test,O=C(O)c1ccc(CSc2nc(-c3ccccc3)cc(N3CCN(c4ccccc4Cl)CC3)n2)cc1 +552855,O=C(O)c1ccc(CSc2nc(-c3ccccc3)cc(N3CCN(c4ccccc4Cl)CC3)n2)cc1,515.1314,[M-H]-,20.0,test,O=C(O)c1ccc(CSc2nc(-c3ccccc3)cc(N3CCN(c4ccccc4Cl)CC3)n2)cc1 +552856,O=C(O)c1ccc(CSc2nc(-c3ccccc3)cc(N3CCN(c4ccccc4Cl)CC3)n2)cc1,515.1314,[M-H]-,45.0,test,O=C(O)c1ccc(CSc2nc(-c3ccccc3)cc(N3CCN(c4ccccc4Cl)CC3)n2)cc1 +552857,O=C(O)c1ccc(CSc2nc(-c3ccccc3)cc(N3CCN(c4ccccc4Cl)CC3)n2)cc1,517.14595,[M+H]+,20.0,test,O=C(O)c1ccc(CSc2nc(-c3ccccc3)cc(N3CCN(c4ccccc4Cl)CC3)n2)cc1 +552858,O=C(O)c1ccc(CSc2nc(-c3ccccc3)cc(N3CCN(c4ccccc4Cl)CC3)n2)cc1,517.14595,[M+H]+,20.0,test,O=C(O)c1ccc(CSc2nc(-c3ccccc3)cc(N3CCN(c4ccccc4Cl)CC3)n2)cc1 +552859,O=C(O)c1ccc(CSc2nc(-c3ccccc3)cc(N3CCN(c4ccccc4Cl)CC3)n2)cc1,517.14595,[M+H]+,60.0,test,O=C(O)c1ccc(CSc2nc(-c3ccccc3)cc(N3CCN(c4ccccc4Cl)CC3)n2)cc1 +552860,O=C(O)c1ccc(CSc2nc(-c3ccccc3)cc(N3CCN(c4ccccc4Cl)CC3)n2)cc1,517.14595,[M+H]+,15.0,test,O=C(O)c1ccc(CSc2nc(-c3ccccc3)cc(N3CCN(c4ccccc4Cl)CC3)n2)cc1 +552861,O=C(O)c1ccc(CSc2nc(-c3ccccc3)cc(N3CCN(c4ccccc4Cl)CC3)n2)cc1,517.14595,[M+H]+,20.0,test,O=C(O)c1ccc(CSc2nc(-c3ccccc3)cc(N3CCN(c4ccccc4Cl)CC3)n2)cc1 +552862,O=C(O)c1ccc(CSc2nc(-c3ccccc3)cc(N3CCN(c4ccccc4Cl)CC3)n2)cc1,517.14595,[M+H]+,60.0,test,O=C(O)c1ccc(CSc2nc(-c3ccccc3)cc(N3CCN(c4ccccc4Cl)CC3)n2)cc1 +552863,O=C(O)c1ccc(CSc2nc(-c3ccccc3)cc(N3CCN(c4ccccc4Cl)CC3)n2)cc1,517.14595,[M+H]+,20.0,test,O=C(O)c1ccc(CSc2nc(-c3ccccc3)cc(N3CCN(c4ccccc4Cl)CC3)n2)cc1 +552864,CC(C)C(=O)c1cn(CC(=O)COc2ccc(Oc3ccccc3)cc2)c2c1cc(C(=O)O)cc2,470.16091,[M-H]-,20.0,test,CC(C)C(=O)c1cn(CC(=O)COc2ccc(Oc3ccccc3)cc2)c2ccc(C(=O)O)cc12 +552865,CC(C)C(=O)c1cn(CC(=O)COc2ccc(Oc3ccccc3)cc2)c2c1cc(C(=O)O)cc2,470.16091,[M-H]-,20.0,test,CC(C)C(=O)c1cn(CC(=O)COc2ccc(Oc3ccccc3)cc2)c2ccc(C(=O)O)cc12 +552866,CC(C)C(=O)c1cn(CC(=O)COc2ccc(Oc3ccccc3)cc2)c2c1cc(C(=O)O)cc2,470.16091,[M-H]-,60.0,test,CC(C)C(=O)c1cn(CC(=O)COc2ccc(Oc3ccccc3)cc2)c2ccc(C(=O)O)cc12 +552867,CC(C)C(=O)c1cn(CC(=O)COc2ccc(Oc3ccccc3)cc2)c2c1cc(C(=O)O)cc2,470.16091,[M-H]-,30.0,test,CC(C)C(=O)c1cn(CC(=O)COc2ccc(Oc3ccccc3)cc2)c2ccc(C(=O)O)cc12 +552868,CC(C)C(=O)c1cn(CC(=O)COc2ccc(Oc3ccccc3)cc2)c2c1cc(C(=O)O)cc2,470.16091,[M-H]-,20.0,test,CC(C)C(=O)c1cn(CC(=O)COc2ccc(Oc3ccccc3)cc2)c2ccc(C(=O)O)cc12 +552869,Cc1c(Cc2ccccc2)c(=O)oc2c1ccc(OCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)c2,470.16091,[M-H]-,20.0,test,Cc1c(Cc2ccccc2)c(=O)oc2cc(OCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)ccc12 +552870,Cc1c(Cc2ccccc2)c(=O)oc2c1ccc(OCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)c2,470.16091,[M-H]-,20.0,test,Cc1c(Cc2ccccc2)c(=O)oc2cc(OCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)ccc12 +552871,Cc1c(Cc2ccccc2)c(=O)oc2c1ccc(OCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)c2,470.16091,[M-H]-,60.0,test,Cc1c(Cc2ccccc2)c(=O)oc2cc(OCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)ccc12 +552872,Cc1c(Cc2ccccc2)c(=O)oc2c1ccc(OCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)c2,470.16091,[M-H]-,20.0,test,Cc1c(Cc2ccccc2)c(=O)oc2cc(OCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)ccc12 +552873,Cc1c(Cc2ccccc2)c(=O)oc2c1ccc(OCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)c2,470.16091,[M-H]-,60.0,test,Cc1c(Cc2ccccc2)c(=O)oc2cc(OCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)ccc12 +552874,Cc1c(Cc2ccccc2)c(=O)oc2c1ccc(OCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)c2,470.16091,[M-H]-,20.0,test,Cc1c(Cc2ccccc2)c(=O)oc2cc(OCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)ccc12 +552875,COC(=O)[C@H](Cc1ccccc1)NC(=O)C(C)Oc1cc2c(cc1)c(-c1ccccc1)cc(=O)o2,470.16091,[M-H]-,20.0,test,COC(=O)[C@H](Cc1ccccc1)NC(=O)C(C)Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1 +552876,COC(=O)[C@H](Cc1ccccc1)NC(=O)C(C)Oc1cc2c(cc1)c(-c1ccccc1)cc(=O)o2,470.16091,[M-H]-,20.0,test,COC(=O)[C@H](Cc1ccccc1)NC(=O)C(C)Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1 +552877,COC(=O)[C@H](Cc1ccccc1)NC(=O)C(C)Oc1cc2c(cc1)c(-c1ccccc1)cc(=O)o2,470.16091,[M-H]-,60.0,test,COC(=O)[C@H](Cc1ccccc1)NC(=O)C(C)Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1 +552878,COC(=O)[C@H](Cc1ccccc1)NC(=O)C(C)Oc1cc2c(cc1)c(-c1ccccc1)cc(=O)o2,470.16091,[M-H]-,15.0,test,COC(=O)[C@H](Cc1ccccc1)NC(=O)C(C)Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1 +552879,COC(=O)[C@H](Cc1ccccc1)NC(=O)C(C)Oc1cc2c(cc1)c(-c1ccccc1)cc(=O)o2,470.16091,[M-H]-,20.0,test,COC(=O)[C@H](Cc1ccccc1)NC(=O)C(C)Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1 +552880,COC(=O)[C@H](Cc1ccccc1)NC(=O)C(C)Oc1cc2c(cc1)c(-c1ccccc1)cc(=O)o2,516.16639,[M+FA]-,20.0,test,COC(=O)[C@H](Cc1ccccc1)NC(=O)C(C)Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1 +552881,COC(=O)[C@H](Cc1ccccc1)NC(=O)C(C)Oc1cc2c(cc1)c(-c1ccccc1)cc(=O)o2,516.16639,[M+FA]-,20.0,test,COC(=O)[C@H](Cc1ccccc1)NC(=O)C(C)Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1 +552882,COC(=O)[C@H](Cc1ccccc1)NC(=O)C(C)Oc1cc2c(cc1)c(-c1ccccc1)cc(=O)o2,516.16639,[M+FA]-,60.0,test,COC(=O)[C@H](Cc1ccccc1)NC(=O)C(C)Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1 +552883,COC(=O)[C@H](Cc1ccccc1)NC(=O)C(C)Oc1cc2c(cc1)c(-c1ccccc1)cc(=O)o2,516.16639,[M+FA]-,15.0,test,COC(=O)[C@H](Cc1ccccc1)NC(=O)C(C)Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1 +552884,COC(=O)[C@H](Cc1ccccc1)NC(=O)C(C)Oc1cc2c(cc1)c(-c1ccccc1)cc(=O)o2,516.16639,[M+FA]-,20.0,test,COC(=O)[C@H](Cc1ccccc1)NC(=O)C(C)Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1 +552885,Cc1c(Cc2ccccc2)c(=O)oc2c1ccc(OCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)c2,472.17546,[M+H]+,20.0,test,Cc1c(Cc2ccccc2)c(=O)oc2cc(OCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)ccc12 +552886,Cc1c(Cc2ccccc2)c(=O)oc2c1ccc(OCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)c2,472.17546,[M+H]+,20.0,test,Cc1c(Cc2ccccc2)c(=O)oc2cc(OCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)ccc12 +552887,Cc1c(Cc2ccccc2)c(=O)oc2c1ccc(OCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)c2,472.17546,[M+H]+,60.0,test,Cc1c(Cc2ccccc2)c(=O)oc2cc(OCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)ccc12 +552888,Cc1c(Cc2ccccc2)c(=O)oc2c1ccc(OCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)c2,472.17546,[M+H]+,30.0,test,Cc1c(Cc2ccccc2)c(=O)oc2cc(OCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)ccc12 +552889,Cc1c(Cc2ccccc2)c(=O)oc2c1ccc(OCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)c2,472.17546,[M+H]+,20.0,test,Cc1c(Cc2ccccc2)c(=O)oc2cc(OCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)ccc12 +552890,Cc1c(Cc2ccccc2)c(=O)oc2c1ccc(OCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)c2,472.17546,[M+H]+,60.0,test,Cc1c(Cc2ccccc2)c(=O)oc2cc(OCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)ccc12 +552891,Cc1c(Cc2ccccc2)c(=O)oc2c1ccc(OCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)c2,472.17546,[M+H]+,30.0,test,Cc1c(Cc2ccccc2)c(=O)oc2cc(OCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)ccc12 +552892,Cc1c(Cc2ccccc2)c(=O)oc2c1ccc(OCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)c2,472.17546,[M+H]+,20.0,test,Cc1c(Cc2ccccc2)c(=O)oc2cc(OCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)ccc12 +552893,COC(=O)[C@H](Cc1ccccc1)NC(=O)C(C)Oc1cc2c(cc1)c(-c1ccccc1)cc(=O)o2,472.17546,[M+H]+,20.0,test,COC(=O)[C@H](Cc1ccccc1)NC(=O)C(C)Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1 +552894,COC(=O)[C@H](Cc1ccccc1)NC(=O)C(C)Oc1cc2c(cc1)c(-c1ccccc1)cc(=O)o2,472.17546,[M+H]+,20.0,test,COC(=O)[C@H](Cc1ccccc1)NC(=O)C(C)Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1 +552895,COC(=O)[C@H](Cc1ccccc1)NC(=O)C(C)Oc1cc2c(cc1)c(-c1ccccc1)cc(=O)o2,472.17546,[M+H]+,60.0,test,COC(=O)[C@H](Cc1ccccc1)NC(=O)C(C)Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1 +552896,COC(=O)[C@H](Cc1ccccc1)NC(=O)C(C)Oc1cc2c(cc1)c(-c1ccccc1)cc(=O)o2,472.17546,[M+H]+,30.0,test,COC(=O)[C@H](Cc1ccccc1)NC(=O)C(C)Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1 +552897,COC(=O)[C@H](Cc1ccccc1)NC(=O)C(C)Oc1cc2c(cc1)c(-c1ccccc1)cc(=O)o2,472.17546,[M+H]+,20.0,test,COC(=O)[C@H](Cc1ccccc1)NC(=O)C(C)Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1 +552898,Cc1ncc(-c2nn(-c3ccc(Nc4nccc(-c5cc(N6CCOCC6)ccc5)n4)cc3)cn2)cc1,491.23023,[M+H]+,20.0,test,Cc1ccc(-c2ncn(-c3ccc(Nc4nccc(-c5cccc(N6CCOCC6)c5)n4)cc3)n2)cn1 +552899,Cc1ncc(-c2nn(-c3ccc(Nc4nccc(-c5cc(N6CCOCC6)ccc5)n4)cc3)cn2)cc1,491.23023,[M+H]+,20.0,test,Cc1ccc(-c2ncn(-c3ccc(Nc4nccc(-c5cccc(N6CCOCC6)c5)n4)cc3)n2)cn1 +552900,Cc1ncc(-c2nn(-c3ccc(Nc4nccc(-c5cc(N6CCOCC6)ccc5)n4)cc3)cn2)cc1,491.23023,[M+H]+,60.0,test,Cc1ccc(-c2ncn(-c3ccc(Nc4nccc(-c5cccc(N6CCOCC6)c5)n4)cc3)n2)cn1 +552901,Cc1ncc(-c2nn(-c3ccc(Nc4nccc(-c5cc(N6CCOCC6)ccc5)n4)cc3)cn2)cc1,491.23023,[M+H]+,20.0,test,Cc1ccc(-c2ncn(-c3ccc(Nc4nccc(-c5cccc(N6CCOCC6)c5)n4)cc3)n2)cn1 +552902,Cc1ncc(-c2nn(-c3ccc(Nc4nccc(-c5cc(N6CCOCC6)ccc5)n4)cc3)cn2)cc1,491.23023,[M+H]+,60.0,test,Cc1ccc(-c2ncn(-c3ccc(Nc4nccc(-c5cccc(N6CCOCC6)c5)n4)cc3)n2)cn1 +552903,COc1c(OC)cc2CN(C(=O)/C=C/c3c(-c4ccccc4)n(C)c4c3cccn4)CCc2c1,454.21252,[M+H]+,20.0,test,COc1cc2c(cc1OC)CN(C(=O)/C=C/c1c(-c3ccccc3)n(C)c3ncccc13)CC2 +552904,COc1c(OC)cc2CN(C(=O)/C=C/c3c(-c4ccccc4)n(C)c4c3cccn4)CCc2c1,454.21252,[M+H]+,20.0,test,COc1cc2c(cc1OC)CN(C(=O)/C=C/c1c(-c3ccccc3)n(C)c3ncccc13)CC2 +552905,COc1c(OC)cc2CN(C(=O)/C=C/c3c(-c4ccccc4)n(C)c4c3cccn4)CCc2c1,454.21252,[M+H]+,60.0,test,COc1cc2c(cc1OC)CN(C(=O)/C=C/c1c(-c3ccccc3)n(C)c3ncccc13)CC2 +552906,COc1c(OC)cc2CN(C(=O)/C=C/c3c(-c4ccccc4)n(C)c4c3cccn4)CCc2c1,454.21252,[M+H]+,20.0,test,COc1cc2c(cc1OC)CN(C(=O)/C=C/c1c(-c3ccccc3)n(C)c3ncccc13)CC2 +552907,COc1c(OC)cc2CN(C(=O)/C=C/c3c(-c4ccccc4)n(C)c4c3cccn4)CCc2c1,454.21252,[M+H]+,45.0,test,COc1cc2c(cc1OC)CN(C(=O)/C=C/c1c(-c3ccccc3)n(C)c3ncccc13)CC2 +552908,COc1c(OC)cc2CN(C(=O)/C=C/c3c(-c4ccccc4)n(C)c4c3cccn4)CCc2c1,454.21252,[M+H]+,60.0,test,COc1cc2c(cc1OC)CN(C(=O)/C=C/c1c(-c3ccccc3)n(C)c3ncccc13)CC2 +552909,COc1c(OC)cc2CN(C(=O)/C=C/c3c(-c4ccccc4)n(C)c4c3cccn4)CCc2c1,454.21252,[M+H]+,20.0,test,COc1cc2c(cc1OC)CN(C(=O)/C=C/c1c(-c3ccccc3)n(C)c3ncccc13)CC2 +552910,COc1c(OC)cc2CN(C(=O)/C=C/c3c(-c4ccccc4)n(C)c4c3cccn4)CCc2c1,454.21252,[M+H]+,45.0,test,COc1cc2c(cc1OC)CN(C(=O)/C=C/c1c(-c3ccccc3)n(C)c3ncccc13)CC2 +552911,CCOc1ccc(N2C(=O)C3C(c4ccccc4)N4CCCN4C3(c3ccccc3)C2=O)cc1,453.20524,[M]+,20.0,test,CCOc1ccc(N2C(=O)C3C(c4ccccc4)N4CCCN4C3(c3ccccc3)C2=O)cc1 +552912,CCOc1ccc(N2C(=O)C3C(c4ccccc4)N4CCCN4C3(c3ccccc3)C2=O)cc1,454.21252,[M+H]+,20.0,test,CCOc1ccc(N2C(=O)C3C(c4ccccc4)N4CCCN4C3(c3ccccc3)C2=O)cc1 +552913,CCOc1ccc(N2C(=O)C3C(c4ccccc4)N4CCCN4C3(c3ccccc3)C2=O)cc1,454.21252,[M+H]+,20.0,test,CCOc1ccc(N2C(=O)C3C(c4ccccc4)N4CCCN4C3(c3ccccc3)C2=O)cc1 +552914,CCOc1ccc(N2C(=O)C3C(c4ccccc4)N4CCCN4C3(c3ccccc3)C2=O)cc1,454.21252,[M+H]+,60.0,test,CCOc1ccc(N2C(=O)C3C(c4ccccc4)N4CCCN4C3(c3ccccc3)C2=O)cc1 +552915,CCOc1ccc(N2C(=O)C3C(c4ccccc4)N4CCCN4C3(c3ccccc3)C2=O)cc1,454.21252,[M+H]+,30.0,test,CCOc1ccc(N2C(=O)C3C(c4ccccc4)N4CCCN4C3(c3ccccc3)C2=O)cc1 +552916,CCOc1ccc(N2C(=O)C3C(c4ccccc4)N4CCCN4C3(c3ccccc3)C2=O)cc1,454.21252,[M+H]+,20.0,test,CCOc1ccc(N2C(=O)C3C(c4ccccc4)N4CCCN4C3(c3ccccc3)C2=O)cc1 +552917,CCOc1ccc(N2C(=O)C3C(c4ccccc4)N4CCCN4C3(c3ccccc3)C2=O)cc1,454.21252,[M+H]+,60.0,test,CCOc1ccc(N2C(=O)C3C(c4ccccc4)N4CCCN4C3(c3ccccc3)C2=O)cc1 +552918,CCOc1ccc(N2C(=O)C3C(c4ccccc4)N4CCCN4C3(c3ccccc3)C2=O)cc1,454.21252,[M+H]+,30.0,test,CCOc1ccc(N2C(=O)C3C(c4ccccc4)N4CCCN4C3(c3ccccc3)C2=O)cc1 +552919,CCOc1ccc(N2C(=O)C3C(c4ccccc4)N4CCCN4C3(c3ccccc3)C2=O)cc1,454.21252,[M+H]+,20.0,test,CCOc1ccc(N2C(=O)C3C(c4ccccc4)N4CCCN4C3(c3ccccc3)C2=O)cc1 +552920,CC(c1ccc(-c2cn3ncc(-c4ccc(S(N)(=O)=O)c5ccccc45)c3nc2)cc1)N1CCCC1,498.19582,[M+H]+,20.0,test,CC(c1ccc(-c2cnc3c(-c4ccc(S(N)(=O)=O)c5ccccc45)cnn3c2)cc1)N1CCCC1 +552921,CC(c1ccc(-c2cn3ncc(-c4ccc(S(N)(=O)=O)c5ccccc45)c3nc2)cc1)N1CCCC1,498.19582,[M+H]+,20.0,test,CC(c1ccc(-c2cnc3c(-c4ccc(S(N)(=O)=O)c5ccccc45)cnn3c2)cc1)N1CCCC1 +552922,CC(c1ccc(-c2cn3ncc(-c4ccc(S(N)(=O)=O)c5ccccc45)c3nc2)cc1)N1CCCC1,498.19582,[M+H]+,60.0,test,CC(c1ccc(-c2cnc3c(-c4ccc(S(N)(=O)=O)c5ccccc45)cnn3c2)cc1)N1CCCC1 +552923,CC(c1ccc(-c2cn3ncc(-c4ccc(S(N)(=O)=O)c5ccccc45)c3nc2)cc1)N1CCCC1,498.19582,[M+H]+,30.0,test,CC(c1ccc(-c2cnc3c(-c4ccc(S(N)(=O)=O)c5ccccc45)cnn3c2)cc1)N1CCCC1 +552924,CC(c1ccc(-c2cn3ncc(-c4ccc(S(N)(=O)=O)c5ccccc45)c3nc2)cc1)N1CCCC1,498.19582,[M+H]+,20.0,test,CC(c1ccc(-c2cnc3c(-c4ccc(S(N)(=O)=O)c5ccccc45)cnn3c2)cc1)N1CCCC1 +552925,O=C(COCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)Nc1c(C(=O)O)cc(Cl)cc1,520.16447,[M-H]-,20.0,test,O=C(COCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)Nc1ccc(Cl)cc1C(=O)O +552926,O=C(COCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)Nc1c(C(=O)O)cc(Cl)cc1,520.16447,[M-H]-,20.0,test,O=C(COCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)Nc1ccc(Cl)cc1C(=O)O +552927,O=C(COCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)Nc1c(C(=O)O)cc(Cl)cc1,520.16447,[M-H]-,30.0,test,O=C(COCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)Nc1ccc(Cl)cc1C(=O)O +552928,O=C(COCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)Nc1c(C(=O)O)cc(Cl)cc1,520.16447,[M-H]-,60.0,test,O=C(COCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)Nc1ccc(Cl)cc1C(=O)O +552929,O=C(COCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)Nc1c(C(=O)O)cc(Cl)cc1,520.16447,[M-H]-,20.0,test,O=C(COCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)Nc1ccc(Cl)cc1C(=O)O +552930,O=C(COCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)Nc1c(C(=O)O)cc(Cl)cc1,520.16447,[M-H]-,45.0,test,O=C(COCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)Nc1ccc(Cl)cc1C(=O)O +552931,O=C(COCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)Nc1c(C(=O)O)cc(Cl)cc1,520.16447,[M-H]-,60.0,test,O=C(COCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)Nc1ccc(Cl)cc1C(=O)O +552932,O=C(COCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)Nc1c(C(=O)O)cc(Cl)cc1,520.16447,[M-H]-,20.0,test,O=C(COCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)Nc1ccc(Cl)cc1C(=O)O +552933,O=C(COCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)Nc1c(C(=O)O)cc(Cl)cc1,522.17903,[M+H]+,20.0,test,O=C(COCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)Nc1ccc(Cl)cc1C(=O)O +552934,O=C(COCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)Nc1c(C(=O)O)cc(Cl)cc1,522.17903,[M+H]+,20.0,test,O=C(COCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)Nc1ccc(Cl)cc1C(=O)O +552935,O=C(COCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)Nc1c(C(=O)O)cc(Cl)cc1,522.17903,[M+H]+,60.0,test,O=C(COCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)Nc1ccc(Cl)cc1C(=O)O +552936,O=C(COCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)Nc1c(C(=O)O)cc(Cl)cc1,522.17903,[M+H]+,15.0,test,O=C(COCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)Nc1ccc(Cl)cc1C(=O)O +552937,O=C(COCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)Nc1c(C(=O)O)cc(Cl)cc1,522.17903,[M+H]+,20.0,test,O=C(COCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)Nc1ccc(Cl)cc1C(=O)O +552938,O=C(COCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)Nc1c(C(=O)O)cc(Cl)cc1,522.17903,[M+H]+,60.0,test,O=C(COCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)Nc1ccc(Cl)cc1C(=O)O +552939,O=C(COCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)Nc1c(C(=O)O)cc(Cl)cc1,522.17903,[M+H]+,15.0,test,O=C(COCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)Nc1ccc(Cl)cc1C(=O)O +552940,O=C(COCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)Nc1c(C(=O)O)cc(Cl)cc1,522.17903,[M+H]+,20.0,test,O=C(COCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)Nc1ccc(Cl)cc1C(=O)O +552941,N[C@@H]1c2c(nccc2)[C@H](OC(=O)N2CCC(n3c(=O)[nH]c4c3cccn4)CC2)CC[C@H]1c1c(F)c(F)ccc1,535.22637,[M+H]+,20.0,test,N[C@@H]1c2cccnc2[C@H](OC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)CC[C@H]1c1cccc(F)c1F +552942,N[C@@H]1c2c(nccc2)[C@H](OC(=O)N2CCC(n3c(=O)[nH]c4c3cccn4)CC2)CC[C@H]1c1c(F)c(F)ccc1,535.22637,[M+H]+,20.0,test,N[C@@H]1c2cccnc2[C@H](OC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)CC[C@H]1c1cccc(F)c1F +552943,N[C@@H]1c2c(nccc2)[C@H](OC(=O)N2CCC(n3c(=O)[nH]c4c3cccn4)CC2)CC[C@H]1c1c(F)c(F)ccc1,535.22637,[M+H]+,60.0,test,N[C@@H]1c2cccnc2[C@H](OC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)CC[C@H]1c1cccc(F)c1F +552944,N[C@@H]1c2c(nccc2)[C@H](OC(=O)N2CCC(n3c(=O)[nH]c4c3cccn4)CC2)CC[C@H]1c1c(F)c(F)ccc1,535.22637,[M+H]+,30.0,test,N[C@@H]1c2cccnc2[C@H](OC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)CC[C@H]1c1cccc(F)c1F +552945,N[C@@H]1c2c(nccc2)[C@H](OC(=O)N2CCC(n3c(=O)[nH]c4c3cccn4)CC2)CC[C@H]1c1c(F)c(F)ccc1,535.22637,[M+H]+,20.0,test,N[C@@H]1c2cccnc2[C@H](OC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)CC[C@H]1c1cccc(F)c1F +552946,N[C@@H]1c2c(nccc2)[C@H](OC(=O)N2CCC(n3c(=O)[nH]c4c3cccn4)CC2)CC[C@H]1c1c(F)c(F)ccc1,535.22637,[M+H]+,60.0,test,N[C@@H]1c2cccnc2[C@H](OC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)CC[C@H]1c1cccc(F)c1F +552947,N[C@@H]1c2c(nccc2)[C@H](OC(=O)N2CCC(n3c(=O)[nH]c4c3cccn4)CC2)CC[C@H]1c1c(F)c(F)ccc1,535.22637,[M+H]+,30.0,test,N[C@@H]1c2cccnc2[C@H](OC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)CC[C@H]1c1cccc(F)c1F +552948,N[C@@H]1c2c(nccc2)[C@H](OC(=O)N2CCC(n3c(=O)[nH]c4c3cccn4)CC2)CC[C@H]1c1c(F)c(F)ccc1,535.22637,[M+H]+,20.0,test,N[C@@H]1c2cccnc2[C@H](OC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)CC[C@H]1c1cccc(F)c1F +552949,N[C@@H]1c2c(nccc2)[C@H](OC(=O)N2CCC(n3c(=O)[nH]c4c3cccn4)CC2)CC[C@H]1c1c(F)c(F)ccc1,533.21182,[M-H]-,20.0,test,N[C@@H]1c2cccnc2[C@H](OC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)CC[C@H]1c1cccc(F)c1F +552950,N[C@@H]1c2c(nccc2)[C@H](OC(=O)N2CCC(n3c(=O)[nH]c4c3cccn4)CC2)CC[C@H]1c1c(F)c(F)ccc1,533.21182,[M-H]-,20.0,test,N[C@@H]1c2cccnc2[C@H](OC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)CC[C@H]1c1cccc(F)c1F +552951,N[C@@H]1c2c(nccc2)[C@H](OC(=O)N2CCC(n3c(=O)[nH]c4c3cccn4)CC2)CC[C@H]1c1c(F)c(F)ccc1,533.21182,[M-H]-,60.0,test,N[C@@H]1c2cccnc2[C@H](OC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)CC[C@H]1c1cccc(F)c1F +552952,N[C@@H]1c2c(nccc2)[C@H](OC(=O)N2CCC(n3c(=O)[nH]c4c3cccn4)CC2)CC[C@H]1c1c(F)c(F)ccc1,533.21182,[M-H]-,45.0,test,N[C@@H]1c2cccnc2[C@H](OC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)CC[C@H]1c1cccc(F)c1F +552953,N[C@@H]1c2c(nccc2)[C@H](OC(=O)N2CCC(n3c(=O)[nH]c4c3cccn4)CC2)CC[C@H]1c1c(F)c(F)ccc1,569.1885,[M+Cl]-,20.0,test,N[C@@H]1c2cccnc2[C@H](OC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)CC[C@H]1c1cccc(F)c1F +552954,N[C@@H]1c2c(nccc2)[C@H](OC(=O)N2CCC(n3c(=O)[nH]c4c3cccn4)CC2)CC[C@H]1c1c(F)c(F)ccc1,569.1885,[M+Cl]-,60.0,test,N[C@@H]1c2cccnc2[C@H](OC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)CC[C@H]1c1cccc(F)c1F +552955,N[C@@H]1c2c(nccc2)[C@H](OC(=O)N2CCC(n3c(=O)[nH]c4c3cccn4)CC2)CC[C@H]1c1c(F)c(F)ccc1,535.22637,[M+H]+,20.0,test,N[C@@H]1c2cccnc2[C@H](OC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)CC[C@H]1c1cccc(F)c1F +552956,N[C@@H]1c2c(nccc2)[C@H](OC(=O)N2CCC(n3c(=O)[nH]c4c3cccn4)CC2)CC[C@H]1c1c(F)c(F)ccc1,535.22637,[M+H]+,20.0,test,N[C@@H]1c2cccnc2[C@H](OC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)CC[C@H]1c1cccc(F)c1F +552957,N[C@@H]1c2c(nccc2)[C@H](OC(=O)N2CCC(n3c(=O)[nH]c4c3cccn4)CC2)CC[C@H]1c1c(F)c(F)ccc1,535.22637,[M+H]+,60.0,test,N[C@@H]1c2cccnc2[C@H](OC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)CC[C@H]1c1cccc(F)c1F +552958,N[C@@H]1c2c(nccc2)[C@H](OC(=O)N2CCC(n3c(=O)[nH]c4c3cccn4)CC2)CC[C@H]1c1c(F)c(F)ccc1,535.22637,[M+H]+,30.0,test,N[C@@H]1c2cccnc2[C@H](OC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)CC[C@H]1c1cccc(F)c1F +552959,N[C@@H]1c2c(nccc2)[C@H](OC(=O)N2CCC(n3c(=O)[nH]c4c3cccn4)CC2)CC[C@H]1c1c(F)c(F)ccc1,535.22637,[M+H]+,20.0,test,N[C@@H]1c2cccnc2[C@H](OC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)CC[C@H]1c1cccc(F)c1F +552960,N[C@@H]1c2c(nccc2)[C@H](OC(=O)N2CCC(n3c(=O)[nH]c4c3cccn4)CC2)CC[C@H]1c1c(F)c(F)ccc1,535.22637,[M+H]+,60.0,test,N[C@@H]1c2cccnc2[C@H](OC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)CC[C@H]1c1cccc(F)c1F +552961,N[C@@H]1c2c(nccc2)[C@H](OC(=O)N2CCC(n3c(=O)[nH]c4c3cccn4)CC2)CC[C@H]1c1c(F)c(F)ccc1,535.22637,[M+H]+,30.0,test,N[C@@H]1c2cccnc2[C@H](OC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)CC[C@H]1c1cccc(F)c1F +552962,N[C@@H]1c2c(nccc2)[C@H](OC(=O)N2CCC(n3c(=O)[nH]c4c3cccn4)CC2)CC[C@H]1c1c(F)c(F)ccc1,535.22637,[M+H]+,20.0,test,N[C@@H]1c2cccnc2[C@H](OC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)CC[C@H]1c1cccc(F)c1F +552963,COC(=O)c1c(C)c(C(O)=C2C(=O)C(=O)N(Cc3cnccc3)C2c2ccc(C(C)C)cc2)c(C)[nH]1,486.20344,[M-H]-,20.0,test,COC(=O)c1[nH]c(C)c(C(O)=C2C(=O)C(=O)N(Cc3cccnc3)C2c2ccc(C(C)C)cc2)c1C +552964,COC(=O)c1c(C)c(C(O)=C2C(=O)C(=O)N(Cc3cnccc3)C2c2ccc(C(C)C)cc2)c(C)[nH]1,486.20344,[M-H]-,20.0,test,COC(=O)c1[nH]c(C)c(C(O)=C2C(=O)C(=O)N(Cc3cccnc3)C2c2ccc(C(C)C)cc2)c1C +552965,COC(=O)c1c(C)c(C(O)=C2C(=O)C(=O)N(Cc3cnccc3)C2c2ccc(C(C)C)cc2)c(C)[nH]1,486.20344,[M-H]-,60.0,test,COC(=O)c1[nH]c(C)c(C(O)=C2C(=O)C(=O)N(Cc3cccnc3)C2c2ccc(C(C)C)cc2)c1C +552966,COC(=O)c1c(C)c(C(O)=C2C(=O)C(=O)N(Cc3cnccc3)C2c2ccc(C(C)C)cc2)c(C)[nH]1,486.20344,[M-H]-,30.0,test,COC(=O)c1[nH]c(C)c(C(O)=C2C(=O)C(=O)N(Cc3cccnc3)C2c2ccc(C(C)C)cc2)c1C +552967,COC(=O)c1c(C)c(C(O)=C2C(=O)C(=O)N(Cc3cnccc3)C2c2ccc(C(C)C)cc2)c(C)[nH]1,486.20344,[M-H]-,20.0,test,COC(=O)c1[nH]c(C)c(C(O)=C2C(=O)C(=O)N(Cc3cccnc3)C2c2ccc(C(C)C)cc2)c1C +552968,COC(=O)c1c(C)c(C(O)=C2C(=O)C(=O)N(Cc3cnccc3)C2c2ccc(C(C)C)cc2)c(C)[nH]1,486.20344,[M-H]-,60.0,test,COC(=O)c1[nH]c(C)c(C(O)=C2C(=O)C(=O)N(Cc3cccnc3)C2c2ccc(C(C)C)cc2)c1C +552969,COC(=O)c1c(C)c(C(O)=C2C(=O)C(=O)N(Cc3cnccc3)C2c2ccc(C(C)C)cc2)c(C)[nH]1,486.20344,[M-H]-,30.0,test,COC(=O)c1[nH]c(C)c(C(O)=C2C(=O)C(=O)N(Cc3cccnc3)C2c2ccc(C(C)C)cc2)c1C +552970,COC(=O)c1c(C)c(C(O)=C2C(=O)C(=O)N(Cc3cnccc3)C2c2ccc(C(C)C)cc2)c(C)[nH]1,486.20344,[M-H]-,20.0,test,COC(=O)c1[nH]c(C)c(C(O)=C2C(=O)C(=O)N(Cc3cccnc3)C2c2ccc(C(C)C)cc2)c1C +552971,COC(=O)c1c(C)c(C(O)=C2C(=O)C(=O)N(Cc3cnccc3)C2c2ccc(C(C)C)cc2)c(C)[nH]1,488.218,[M+H]+,20.0,test,COC(=O)c1[nH]c(C)c(C(O)=C2C(=O)C(=O)N(Cc3cccnc3)C2c2ccc(C(C)C)cc2)c1C +552972,COC(=O)c1c(C)c(C(O)=C2C(=O)C(=O)N(Cc3cnccc3)C2c2ccc(C(C)C)cc2)c(C)[nH]1,488.218,[M+H]+,20.0,test,COC(=O)c1[nH]c(C)c(C(O)=C2C(=O)C(=O)N(Cc3cccnc3)C2c2ccc(C(C)C)cc2)c1C +552973,COC(=O)c1c(C)c(C(O)=C2C(=O)C(=O)N(Cc3cnccc3)C2c2ccc(C(C)C)cc2)c(C)[nH]1,488.218,[M+H]+,60.0,test,COC(=O)c1[nH]c(C)c(C(O)=C2C(=O)C(=O)N(Cc3cccnc3)C2c2ccc(C(C)C)cc2)c1C +552974,COC(=O)c1c(C)c(C(O)=C2C(=O)C(=O)N(Cc3cnccc3)C2c2ccc(C(C)C)cc2)c(C)[nH]1,488.218,[M+H]+,30.0,test,COC(=O)c1[nH]c(C)c(C(O)=C2C(=O)C(=O)N(Cc3cccnc3)C2c2ccc(C(C)C)cc2)c1C +552975,COC(=O)c1c(C)c(C(O)=C2C(=O)C(=O)N(Cc3cnccc3)C2c2ccc(C(C)C)cc2)c(C)[nH]1,488.218,[M+H]+,20.0,test,COC(=O)c1[nH]c(C)c(C(O)=C2C(=O)C(=O)N(Cc3cccnc3)C2c2ccc(C(C)C)cc2)c1C +552976,COC(=O)c1c(C)c(C(O)=C2C(=O)C(=O)N(Cc3cnccc3)C2c2ccc(C(C)C)cc2)c(C)[nH]1,488.218,[M+H]+,60.0,test,COC(=O)c1[nH]c(C)c(C(O)=C2C(=O)C(=O)N(Cc3cccnc3)C2c2ccc(C(C)C)cc2)c1C +552977,COC(=O)c1c(C)c(C(O)=C2C(=O)C(=O)N(Cc3cnccc3)C2c2ccc(C(C)C)cc2)c(C)[nH]1,488.218,[M+H]+,30.0,test,COC(=O)c1[nH]c(C)c(C(O)=C2C(=O)C(=O)N(Cc3cccnc3)C2c2ccc(C(C)C)cc2)c1C +552978,COC(=O)c1c(C)c(C(O)=C2C(=O)C(=O)N(Cc3cnccc3)C2c2ccc(C(C)C)cc2)c(C)[nH]1,488.218,[M+H]+,20.0,test,COC(=O)c1[nH]c(C)c(C(O)=C2C(=O)C(=O)N(Cc3cccnc3)C2c2ccc(C(C)C)cc2)c1C +552979,O=C(c1ccc(Nc2nccc(-c3cc4ccccc4s3)n2)cc1)N1CCC(N2CCCC2)CC1,484.21656,[M+H]+,20.0,test,O=C(c1ccc(Nc2nccc(-c3cc4ccccc4s3)n2)cc1)N1CCC(N2CCCC2)CC1 +552980,O=C(c1ccc(Nc2nccc(-c3cc4ccccc4s3)n2)cc1)N1CCC(N2CCCC2)CC1,484.21656,[M+H]+,20.0,test,O=C(c1ccc(Nc2nccc(-c3cc4ccccc4s3)n2)cc1)N1CCC(N2CCCC2)CC1 +552981,O=C(c1ccc(Nc2nccc(-c3cc4ccccc4s3)n2)cc1)N1CCC(N2CCCC2)CC1,484.21656,[M+H]+,60.0,test,O=C(c1ccc(Nc2nccc(-c3cc4ccccc4s3)n2)cc1)N1CCC(N2CCCC2)CC1 +552982,O=C(c1ccc(Nc2nccc(-c3cc4ccccc4s3)n2)cc1)N1CCC(N2CCCC2)CC1,484.21656,[M+H]+,30.0,test,O=C(c1ccc(Nc2nccc(-c3cc4ccccc4s3)n2)cc1)N1CCC(N2CCCC2)CC1 +552983,O=C(c1ccc(Nc2nccc(-c3cc4ccccc4s3)n2)cc1)N1CCC(N2CCCC2)CC1,484.21656,[M+H]+,20.0,test,O=C(c1ccc(Nc2nccc(-c3cc4ccccc4s3)n2)cc1)N1CCC(N2CCCC2)CC1 +552984,Cc1c(Nc2nccc(-c3cnccc3)n2)cc(NC(=O)c2ccc(CN3CCNCC3)cc2)cc1,480.25063,[M+H]+,20.0,test,Cc1ccc(NC(=O)c2ccc(CN3CCNCC3)cc2)cc1Nc1nccc(-c2cccnc2)n1 +552985,Cc1c(Nc2nccc(-c3cnccc3)n2)cc(NC(=O)c2ccc(CN3CCNCC3)cc2)cc1,480.25063,[M+H]+,20.0,test,Cc1ccc(NC(=O)c2ccc(CN3CCNCC3)cc2)cc1Nc1nccc(-c2cccnc2)n1 +552986,Cc1c(Nc2nccc(-c3cnccc3)n2)cc(NC(=O)c2ccc(CN3CCNCC3)cc2)cc1,480.25063,[M+H]+,60.0,test,Cc1ccc(NC(=O)c2ccc(CN3CCNCC3)cc2)cc1Nc1nccc(-c2cccnc2)n1 +552987,Cc1c(Nc2nccc(-c3cnccc3)n2)cc(NC(=O)c2ccc(CN3CCNCC3)cc2)cc1,480.25063,[M+H]+,20.0,test,Cc1ccc(NC(=O)c2ccc(CN3CCNCC3)cc2)cc1Nc1nccc(-c2cccnc2)n1 +552988,Cc1c(Nc2nccc(-c3cnccc3)n2)cc(NC(=O)c2ccc(CN3CCNCC3)cc2)cc1,480.25063,[M+H]+,45.0,test,Cc1ccc(NC(=O)c2ccc(CN3CCNCC3)cc2)cc1Nc1nccc(-c2cccnc2)n1 +552989,Cc1c(Nc2nccc(-c3cnccc3)n2)cc(NC(=O)c2ccc(CN3CCNCC3)cc2)cc1,478.23608,[M-H]-,20.0,test,Cc1ccc(NC(=O)c2ccc(CN3CCNCC3)cc2)cc1Nc1nccc(-c2cccnc2)n1 +552990,Cc1c(Nc2nccc(-c3cnccc3)n2)cc(NC(=O)c2ccc(CN3CCNCC3)cc2)cc1,478.23608,[M-H]-,20.0,test,Cc1ccc(NC(=O)c2ccc(CN3CCNCC3)cc2)cc1Nc1nccc(-c2cccnc2)n1 +552991,Cc1c(Nc2nccc(-c3cnccc3)n2)cc(NC(=O)c2ccc(CN3CCNCC3)cc2)cc1,478.23608,[M-H]-,60.0,test,Cc1ccc(NC(=O)c2ccc(CN3CCNCC3)cc2)cc1Nc1nccc(-c2cccnc2)n1 +552992,Cc1c(Nc2nccc(-c3cnccc3)n2)cc(NC(=O)c2ccc(CN3CCNCC3)cc2)cc1,478.23608,[M-H]-,20.0,test,Cc1ccc(NC(=O)c2ccc(CN3CCNCC3)cc2)cc1Nc1nccc(-c2cccnc2)n1 +552993,Cc1c(Nc2nccc(-c3cnccc3)n2)cc(NC(=O)c2ccc(CN3CCNCC3)cc2)cc1,478.23608,[M-H]-,60.0,test,Cc1ccc(NC(=O)c2ccc(CN3CCNCC3)cc2)cc1Nc1nccc(-c2cccnc2)n1 +552994,Cc1c(Nc2nccc(-c3cnccc3)n2)cc(NC(=O)c2ccc(CN3CCNCC3)cc2)cc1,480.25063,[M+H]+,20.0,test,Cc1ccc(NC(=O)c2ccc(CN3CCNCC3)cc2)cc1Nc1nccc(-c2cccnc2)n1 +552995,Cc1c(Nc2nccc(-c3cnccc3)n2)cc(NC(=O)c2ccc(CN3CCNCC3)cc2)cc1,480.25063,[M+H]+,20.0,test,Cc1ccc(NC(=O)c2ccc(CN3CCNCC3)cc2)cc1Nc1nccc(-c2cccnc2)n1 +552996,Cc1c(Nc2nccc(-c3cnccc3)n2)cc(NC(=O)c2ccc(CN3CCNCC3)cc2)cc1,480.25063,[M+H]+,60.0,test,Cc1ccc(NC(=O)c2ccc(CN3CCNCC3)cc2)cc1Nc1nccc(-c2cccnc2)n1 +552997,Cc1c(Nc2nccc(-c3cnccc3)n2)cc(NC(=O)c2ccc(CN3CCNCC3)cc2)cc1,480.25063,[M+H]+,20.0,test,Cc1ccc(NC(=O)c2ccc(CN3CCNCC3)cc2)cc1Nc1nccc(-c2cccnc2)n1 +552998,Cc1c(Nc2nccc(-c3cnccc3)n2)cc(NC(=O)c2ccc(CN3CCNCC3)cc2)cc1,480.25063,[M+H]+,45.0,test,Cc1ccc(NC(=O)c2ccc(CN3CCNCC3)cc2)cc1Nc1nccc(-c2cccnc2)n1 +552999,CCN=c1cc2oc3c(cc(C)c(NCC)c3)c(-c3ccccc3C(=O)OCC)c-2cc1C,443.23292,[M+H]+,20.0,test,CCN=c1cc2oc3cc(NCC)c(C)cc3c(-c3ccccc3C(=O)OCC)c-2cc1C +553000,CCN=c1cc2oc3c(cc(C)c(NCC)c3)c(-c3ccccc3C(=O)OCC)c-2cc1C,443.23292,[M+H]+,20.0,test,CCN=c1cc2oc3cc(NCC)c(C)cc3c(-c3ccccc3C(=O)OCC)c-2cc1C +553001,CCN=c1cc2oc3c(cc(C)c(NCC)c3)c(-c3ccccc3C(=O)OCC)c-2cc1C,443.23292,[M+H]+,60.0,test,CCN=c1cc2oc3cc(NCC)c(C)cc3c(-c3ccccc3C(=O)OCC)c-2cc1C +553002,CCN=c1cc2oc3c(cc(C)c(NCC)c3)c(-c3ccccc3C(=O)OCC)c-2cc1C,443.23292,[M+H]+,60.0,test,CCN=c1cc2oc3cc(NCC)c(C)cc3c(-c3ccccc3C(=O)OCC)c-2cc1C +553003,C[C@@]12C[C@H]3OC(=O)[C@@H]1CO[C@]14O[C@@]5([C@H]2C1=O)[C@@]3(C)OC(=O)[C@@]5(O)CC[C@H]1[C@H]4C[C@H]2O[C@]23CC=CC(=O)[C@]13C,525.17662,[M-H]-,20.0,test,C[C@@]12C[C@H]3OC(=O)[C@@H]1CO[C@]14O[C@@]5([C@H]2C1=O)[C@@]3(C)OC(=O)[C@@]5(O)CC[C@H]1[C@H]4C[C@H]2O[C@]23CC=CC(=O)[C@]13C +553004,C[C@@]12C[C@H]3OC(=O)[C@@H]1CO[C@]14O[C@@]5([C@H]2C1=O)[C@@]3(C)OC(=O)[C@@]5(O)CC[C@H]1[C@H]4C[C@H]2O[C@]23CC=CC(=O)[C@]13C,525.17662,[M-H]-,20.0,test,C[C@@]12C[C@H]3OC(=O)[C@@H]1CO[C@]14O[C@@]5([C@H]2C1=O)[C@@]3(C)OC(=O)[C@@]5(O)CC[C@H]1[C@H]4C[C@H]2O[C@]23CC=CC(=O)[C@]13C +553005,C[C@@]12C[C@H]3OC(=O)[C@@H]1CO[C@]14O[C@@]5([C@H]2C1=O)[C@@]3(C)OC(=O)[C@@]5(O)CC[C@H]1[C@H]4C[C@H]2O[C@]23CC=CC(=O)[C@]13C,525.17662,[M-H]-,60.0,test,C[C@@]12C[C@H]3OC(=O)[C@@H]1CO[C@]14O[C@@]5([C@H]2C1=O)[C@@]3(C)OC(=O)[C@@]5(O)CC[C@H]1[C@H]4C[C@H]2O[C@]23CC=CC(=O)[C@]13C +553006,C[C@@]12C[C@H]3OC(=O)[C@@H]1CO[C@]14O[C@@]5([C@H]2C1=O)[C@@]3(C)OC(=O)[C@@]5(O)CC[C@H]1[C@H]4C[C@H]2O[C@]23CC=CC(=O)[C@]13C,525.17662,[M-H]-,30.0,test,C[C@@]12C[C@H]3OC(=O)[C@@H]1CO[C@]14O[C@@]5([C@H]2C1=O)[C@@]3(C)OC(=O)[C@@]5(O)CC[C@H]1[C@H]4C[C@H]2O[C@]23CC=CC(=O)[C@]13C +553007,C[C@@]12C[C@H]3OC(=O)[C@@H]1CO[C@]14O[C@@]5([C@H]2C1=O)[C@@]3(C)OC(=O)[C@@]5(O)CC[C@H]1[C@H]4C[C@H]2O[C@]23CC=CC(=O)[C@]13C,525.17662,[M-H]-,20.0,test,C[C@@]12C[C@H]3OC(=O)[C@@H]1CO[C@]14O[C@@]5([C@H]2C1=O)[C@@]3(C)OC(=O)[C@@]5(O)CC[C@H]1[C@H]4C[C@H]2O[C@]23CC=CC(=O)[C@]13C +553008,Cc1c2oc(=O)c3c(CCN(C(=O)c4cc(OC(F)(F)F)c(NS(C)(=O)=O)cc4)C3)c2ccc1N1CCN(C)[C@@H](C)C1,607.18436,[M-H]-,20.0,test,Cc1c(N2CCN(C)[C@@H](C)C2)ccc2c3c(c(=O)oc12)CN(C(=O)c1ccc(NS(C)(=O)=O)c(OC(F)(F)F)c1)CC3 +553009,Cc1c2oc(=O)c3c(CCN(C(=O)c4cc(OC(F)(F)F)c(NS(C)(=O)=O)cc4)C3)c2ccc1N1CCN(C)[C@@H](C)C1,607.18436,[M-H]-,20.0,test,Cc1c(N2CCN(C)[C@@H](C)C2)ccc2c3c(c(=O)oc12)CN(C(=O)c1ccc(NS(C)(=O)=O)c(OC(F)(F)F)c1)CC3 +553010,Cc1c2oc(=O)c3c(CCN(C(=O)c4cc(OC(F)(F)F)c(NS(C)(=O)=O)cc4)C3)c2ccc1N1CCN(C)[C@@H](C)C1,607.18436,[M-H]-,60.0,test,Cc1c(N2CCN(C)[C@@H](C)C2)ccc2c3c(c(=O)oc12)CN(C(=O)c1ccc(NS(C)(=O)=O)c(OC(F)(F)F)c1)CC3 +553011,Cc1c2oc(=O)c3c(CCN(C(=O)c4cc(OC(F)(F)F)c(NS(C)(=O)=O)cc4)C3)c2ccc1N1CCN(C)[C@@H](C)C1,607.18436,[M-H]-,20.0,test,Cc1c(N2CCN(C)[C@@H](C)C2)ccc2c3c(c(=O)oc12)CN(C(=O)c1ccc(NS(C)(=O)=O)c(OC(F)(F)F)c1)CC3 +553012,Cc1c2oc(=O)c3c(CCN(C(=O)c4cc(OC(F)(F)F)c(NS(C)(=O)=O)cc4)C3)c2ccc1N1CCN(C)[C@@H](C)C1,607.18436,[M-H]-,60.0,test,Cc1c(N2CCN(C)[C@@H](C)C2)ccc2c3c(c(=O)oc12)CN(C(=O)c1ccc(NS(C)(=O)=O)c(OC(F)(F)F)c1)CC3 +553013,Cc1c2oc(=O)c3c(CCN(C(=O)c4cc(OC(F)(F)F)c(NS(C)(=O)=O)cc4)C3)c2ccc1N1CCN(C)[C@@H](C)C1,607.18436,[M-H]-,20.0,test,Cc1c(N2CCN(C)[C@@H](C)C2)ccc2c3c(c(=O)oc12)CN(C(=O)c1ccc(NS(C)(=O)=O)c(OC(F)(F)F)c1)CC3 +553014,Cc1c2oc(=O)c3c(CCN(C(=O)c4cc(OC(F)(F)F)c(NS(C)(=O)=O)cc4)C3)c2ccc1N1CCN(C)[C@@H](C)C1,609.19892,[M+H]+,20.0,test,Cc1c(N2CCN(C)[C@@H](C)C2)ccc2c3c(c(=O)oc12)CN(C(=O)c1ccc(NS(C)(=O)=O)c(OC(F)(F)F)c1)CC3 +553015,Cc1c2oc(=O)c3c(CCN(C(=O)c4cc(OC(F)(F)F)c(NS(C)(=O)=O)cc4)C3)c2ccc1N1CCN(C)[C@@H](C)C1,609.19892,[M+H]+,20.0,test,Cc1c(N2CCN(C)[C@@H](C)C2)ccc2c3c(c(=O)oc12)CN(C(=O)c1ccc(NS(C)(=O)=O)c(OC(F)(F)F)c1)CC3 +553016,Cc1c2oc(=O)c3c(CCN(C(=O)c4cc(OC(F)(F)F)c(NS(C)(=O)=O)cc4)C3)c2ccc1N1CCN(C)[C@@H](C)C1,609.19892,[M+H]+,60.0,test,Cc1c(N2CCN(C)[C@@H](C)C2)ccc2c3c(c(=O)oc12)CN(C(=O)c1ccc(NS(C)(=O)=O)c(OC(F)(F)F)c1)CC3 +553017,Cc1c2oc(=O)c3c(CCN(C(=O)c4cc(OC(F)(F)F)c(NS(C)(=O)=O)cc4)C3)c2ccc1N1CCN(C)[C@@H](C)C1,609.19892,[M+H]+,20.0,test,Cc1c(N2CCN(C)[C@@H](C)C2)ccc2c3c(c(=O)oc12)CN(C(=O)c1ccc(NS(C)(=O)=O)c(OC(F)(F)F)c1)CC3 +553018,Cc1c2oc(=O)c3c(CCN(C(=O)c4cc(OC(F)(F)F)c(NS(C)(=O)=O)cc4)C3)c2ccc1N1CCN(C)[C@@H](C)C1,609.19892,[M+H]+,45.0,test,Cc1c(N2CCN(C)[C@@H](C)C2)ccc2c3c(c(=O)oc12)CN(C(=O)c1ccc(NS(C)(=O)=O)c(OC(F)(F)F)c1)CC3 +553019,Cc1c2oc(=O)c3c(CCN(C(=O)c4cc(OC(F)(F)F)c(NS(C)(=O)=O)cc4)C3)c2ccc1N1CCN(C)[C@@H](C)C1,609.19892,[M+H]+,60.0,test,Cc1c(N2CCN(C)[C@@H](C)C2)ccc2c3c(c(=O)oc12)CN(C(=O)c1ccc(NS(C)(=O)=O)c(OC(F)(F)F)c1)CC3 +553020,Cc1c2oc(=O)c3c(CCN(C(=O)c4cc(OC(F)(F)F)c(NS(C)(=O)=O)cc4)C3)c2ccc1N1CCN(C)[C@@H](C)C1,609.19892,[M+H]+,20.0,test,Cc1c(N2CCN(C)[C@@H](C)C2)ccc2c3c(c(=O)oc12)CN(C(=O)c1ccc(NS(C)(=O)=O)c(OC(F)(F)F)c1)CC3 +553021,Cc1c2oc(=O)c3c(CCN(C(=O)c4cc(OC(F)(F)F)c(NS(C)(=O)=O)cc4)C3)c2ccc1N1CCN(C)[C@@H](C)C1,609.19892,[M+H]+,45.0,test,Cc1c(N2CCN(C)[C@@H](C)C2)ccc2c3c(c(=O)oc12)CN(C(=O)c1ccc(NS(C)(=O)=O)c(OC(F)(F)F)c1)CC3 +553022,COC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1,458.24382,[M+H]+,20.0,test,COC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 +553023,COC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1,458.24382,[M+H]+,20.0,test,COC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 +553024,COC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1,458.24382,[M+H]+,60.0,test,COC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 +553025,COC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1,458.24382,[M+H]+,15.0,test,COC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 +553026,COC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1,458.24382,[M+H]+,20.0,test,COC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 +553027,COC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1,458.24382,[M+H]+,60.0,test,COC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 +553028,COC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1,458.24382,[M+H]+,15.0,test,COC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 +553029,COC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1,458.24382,[M+H]+,20.0,test,COC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 +553030,Oc1cc2c(cc1)[C@@H](c1ccc(OCCN3CCCC3)cc1)[C@@H](c1ccccc1)CC2,414.24275,[M+H]+,20.0,test,Oc1ccc2c(c1)CC[C@H](c1ccccc1)[C@@H]2c1ccc(OCCN2CCCC2)cc1 +553031,Oc1cc2c(cc1)[C@@H](c1ccc(OCCN3CCCC3)cc1)[C@@H](c1ccccc1)CC2,414.24275,[M+H]+,20.0,test,Oc1ccc2c(c1)CC[C@H](c1ccccc1)[C@@H]2c1ccc(OCCN2CCCC2)cc1 +553032,Oc1cc2c(cc1)[C@@H](c1ccc(OCCN3CCCC3)cc1)[C@@H](c1ccccc1)CC2,414.24275,[M+H]+,60.0,test,Oc1ccc2c(c1)CC[C@H](c1ccccc1)[C@@H]2c1ccc(OCCN2CCCC2)cc1 +553033,Oc1cc2c(cc1)[C@@H](c1ccc(OCCN3CCCC3)cc1)[C@@H](c1ccccc1)CC2,414.24275,[M+H]+,20.0,test,Oc1ccc2c(c1)CC[C@H](c1ccccc1)[C@@H]2c1ccc(OCCN2CCCC2)cc1 +553034,Oc1cc2c(cc1)[C@@H](c1ccc(OCCN3CCCC3)cc1)[C@@H](c1ccccc1)CC2,414.24275,[M+H]+,45.0,test,Oc1ccc2c(c1)CC[C@H](c1ccccc1)[C@@H]2c1ccc(OCCN2CCCC2)cc1 +553035,Oc1cc2c(cc1)[C@@H](c1ccc(OCCN3CCCC3)cc1)[C@@H](c1ccccc1)CC2,414.24275,[M+H]+,60.0,test,Oc1ccc2c(c1)CC[C@H](c1ccccc1)[C@@H]2c1ccc(OCCN2CCCC2)cc1 +553036,Oc1cc2c(cc1)[C@@H](c1ccc(OCCN3CCCC3)cc1)[C@@H](c1ccccc1)CC2,414.24275,[M+H]+,20.0,test,Oc1ccc2c(c1)CC[C@H](c1ccccc1)[C@@H]2c1ccc(OCCN2CCCC2)cc1 +553037,Oc1cc2c(cc1)[C@@H](c1ccc(OCCN3CCCC3)cc1)[C@@H](c1ccccc1)CC2,414.24275,[M+H]+,45.0,test,Oc1ccc2c(c1)CC[C@H](c1ccccc1)[C@@H]2c1ccc(OCCN2CCCC2)cc1 +553038,Oc1cc2c(cc1)[C@@H](c1ccc(OCCN3CCCC3)cc1)[C@@H](c1ccccc1)CC2,458.23368,[M+FA]-,20.0,test,Oc1ccc2c(c1)CC[C@H](c1ccccc1)[C@@H]2c1ccc(OCCN2CCCC2)cc1 +553039,Oc1cc2c(cc1)[C@@H](c1ccc(OCCN3CCCC3)cc1)[C@@H](c1ccccc1)CC2,458.23368,[M+FA]-,60.0,test,Oc1ccc2c(c1)CC[C@H](c1ccccc1)[C@@H]2c1ccc(OCCN2CCCC2)cc1 +553040,Oc1cc2c(cc1)[C@@H](c1ccc(OCCN3CCCC3)cc1)[C@@H](c1ccccc1)CC2,414.24275,[M+H]+,20.0,test,Oc1ccc2c(c1)CC[C@H](c1ccccc1)[C@@H]2c1ccc(OCCN2CCCC2)cc1 +553041,Oc1cc2c(cc1)[C@@H](c1ccc(OCCN3CCCC3)cc1)[C@@H](c1ccccc1)CC2,414.24275,[M+H]+,20.0,test,Oc1ccc2c(c1)CC[C@H](c1ccccc1)[C@@H]2c1ccc(OCCN2CCCC2)cc1 +553042,Oc1cc2c(cc1)[C@@H](c1ccc(OCCN3CCCC3)cc1)[C@@H](c1ccccc1)CC2,414.24275,[M+H]+,60.0,test,Oc1ccc2c(c1)CC[C@H](c1ccccc1)[C@@H]2c1ccc(OCCN2CCCC2)cc1 +553043,Oc1cc2c(cc1)[C@@H](c1ccc(OCCN3CCCC3)cc1)[C@@H](c1ccccc1)CC2,414.24275,[M+H]+,20.0,test,Oc1ccc2c(c1)CC[C@H](c1ccccc1)[C@@H]2c1ccc(OCCN2CCCC2)cc1 +553044,Oc1cc2c(cc1)[C@@H](c1ccc(OCCN3CCCC3)cc1)[C@@H](c1ccccc1)CC2,414.24275,[M+H]+,45.0,test,Oc1ccc2c(c1)CC[C@H](c1ccccc1)[C@@H]2c1ccc(OCCN2CCCC2)cc1 +553045,COc1ccc(C2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1O,476.20786,[M-H]-,20.0,test,COc1ccc(C2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1O +553046,COc1ccc(C2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1O,476.20786,[M-H]-,20.0,test,COc1ccc(C2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1O +553047,COc1ccc(C2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1O,476.20786,[M-H]-,45.0,test,COc1ccc(C2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1O +553048,COc1ccc(C2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1O,476.20786,[M-H]-,60.0,test,COc1ccc(C2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1O +553049,COc1ccc(C2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1O,476.20786,[M-H]-,20.0,test,COc1ccc(C2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1O +553050,COc1ccc(C2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1O,476.20786,[M-H]-,45.0,test,COc1ccc(C2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1O +553051,COc1ccc(C2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1O,476.20786,[M-H]-,60.0,test,COc1ccc(C2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1O +553052,COc1ccc(C2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1O,476.20786,[M-H]-,20.0,test,COc1ccc(C2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1O +553053,COc1ccc(C2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1O,512.18454,[M+Cl]-,20.0,test,COc1ccc(C2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1O +553054,COc1ccc(C2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1O,522.21334,[M+FA]-,20.0,test,COc1ccc(C2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1O +553055,COc1ccc(C2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1O,522.21334,[M+FA]-,20.0,test,COc1ccc(C2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1O +553056,COc1ccc(C2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1O,522.21334,[M+FA]-,60.0,test,COc1ccc(C2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1O +553057,COc1ccc(C2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1O,522.21334,[M+FA]-,15.0,test,COc1ccc(C2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1O +553058,COc1ccc(C2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1O,522.21334,[M+FA]-,20.0,test,COc1ccc(C2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1O +553059,COc1ccc(C2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1O,478.22241,[M+H]+,20.0,test,COc1ccc(C2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1O +553060,COc1ccc(C2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1O,478.22241,[M+H]+,20.0,test,COc1ccc(C2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1O +553061,COc1ccc(C2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1O,478.22241,[M+H]+,60.0,test,COc1ccc(C2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1O +553062,COc1ccc(C2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1O,478.22241,[M+H]+,15.0,test,COc1ccc(C2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1O +553063,COc1ccc(C2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1O,478.22241,[M+H]+,20.0,test,COc1ccc(C2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1O +553064,COc1ccc(C2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1O,478.22241,[M+H]+,60.0,test,COc1ccc(C2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1O +553065,COc1ccc(C2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1O,478.22241,[M+H]+,15.0,test,COc1ccc(C2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1O +553066,COc1ccc(C2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1O,478.22241,[M+H]+,20.0,test,COc1ccc(C2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1O +553067,CN(C(=O)/C=C/c1cocc1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4c5c(c(O)cc4)O[C@@H]1[C@]52CCN3CC1CC1,477.2384,[M+H]+,20.0,test,CN(C(=O)/C=C/c1ccoc1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5 +553068,CN(C(=O)/C=C/c1cocc1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4c5c(c(O)cc4)O[C@@H]1[C@]52CCN3CC1CC1,477.2384,[M+H]+,20.0,test,CN(C(=O)/C=C/c1ccoc1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5 +553069,CN(C(=O)/C=C/c1cocc1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4c5c(c(O)cc4)O[C@@H]1[C@]52CCN3CC1CC1,477.2384,[M+H]+,60.0,test,CN(C(=O)/C=C/c1ccoc1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5 +553070,CN(C(=O)/C=C/c1cocc1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4c5c(c(O)cc4)O[C@@H]1[C@]52CCN3CC1CC1,477.2384,[M+H]+,20.0,test,CN(C(=O)/C=C/c1ccoc1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5 +553071,CN(C(=O)/C=C/c1cocc1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4c5c(c(O)cc4)O[C@@H]1[C@]52CCN3CC1CC1,477.2384,[M+H]+,45.0,test,CN(C(=O)/C=C/c1ccoc1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5 +553072,CN(C(=O)/C=C/c1cocc1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4c5c(c(O)cc4)O[C@@H]1[C@]52CCN3CC1CC1,477.2384,[M+H]+,60.0,test,CN(C(=O)/C=C/c1ccoc1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5 +553073,CN(C(=O)/C=C/c1cocc1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4c5c(c(O)cc4)O[C@@H]1[C@]52CCN3CC1CC1,477.2384,[M+H]+,20.0,test,CN(C(=O)/C=C/c1ccoc1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5 +553074,CN(C(=O)/C=C/c1cocc1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4c5c(c(O)cc4)O[C@@H]1[C@]52CCN3CC1CC1,477.2384,[M+H]+,45.0,test,CN(C(=O)/C=C/c1ccoc1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5 +553075,CN(C(=O)/C=C/c1cocc1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4c5c(c(O)cc4)O[C@@H]1[C@]52CCN3CC1CC1,477.2384,[M+H]+,20.0,test,CN(C(=O)/C=C/c1ccoc1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5 +553076,CN(C(=O)/C=C/c1cocc1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4c5c(c(O)cc4)O[C@@H]1[C@]52CCN3CC1CC1,477.2384,[M+H]+,20.0,test,CN(C(=O)/C=C/c1ccoc1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5 +553077,CN(C(=O)/C=C/c1cocc1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4c5c(c(O)cc4)O[C@@H]1[C@]52CCN3CC1CC1,477.2384,[M+H]+,60.0,test,CN(C(=O)/C=C/c1ccoc1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5 +553078,CN(C(=O)/C=C/c1cocc1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4c5c(c(O)cc4)O[C@@H]1[C@]52CCN3CC1CC1,477.2384,[M+H]+,20.0,test,CN(C(=O)/C=C/c1ccoc1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5 +553079,CN(C(=O)/C=C/c1cocc1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4c5c(c(O)cc4)O[C@@H]1[C@]52CCN3CC1CC1,477.2384,[M+H]+,45.0,test,CN(C(=O)/C=C/c1ccoc1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5 +553080,CN(C(=O)/C=C/c1cocc1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4c5c(c(O)cc4)O[C@@H]1[C@]52CCN3CC1CC1,477.2384,[M+H]+,60.0,test,CN(C(=O)/C=C/c1ccoc1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5 +553081,CN(C(=O)/C=C/c1cocc1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4c5c(c(O)cc4)O[C@@H]1[C@]52CCN3CC1CC1,477.2384,[M+H]+,20.0,test,CN(C(=O)/C=C/c1ccoc1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5 +553082,CN(C(=O)/C=C/c1cocc1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4c5c(c(O)cc4)O[C@@H]1[C@]52CCN3CC1CC1,477.2384,[M+H]+,45.0,test,CN(C(=O)/C=C/c1ccoc1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5 +553083,COc1c(Cl)cc(CCc2nc3c(ccc(-c4c(C)onc4C)c3)n2C[C@H](C)N2CCOCC2)cc1,509.23139,[M+H]+,20.0,test,COc1ccc(CCc2nc3cc(-c4c(C)noc4C)ccc3n2C[C@H](C)N2CCOCC2)cc1Cl +553084,COc1c(Cl)cc(CCc2nc3c(ccc(-c4c(C)onc4C)c3)n2C[C@H](C)N2CCOCC2)cc1,509.23139,[M+H]+,20.0,test,COc1ccc(CCc2nc3cc(-c4c(C)noc4C)ccc3n2C[C@H](C)N2CCOCC2)cc1Cl +553085,COc1c(Cl)cc(CCc2nc3c(ccc(-c4c(C)onc4C)c3)n2C[C@H](C)N2CCOCC2)cc1,509.23139,[M+H]+,60.0,test,COc1ccc(CCc2nc3cc(-c4c(C)noc4C)ccc3n2C[C@H](C)N2CCOCC2)cc1Cl +553086,COc1c(Cl)cc(CCc2nc3c(ccc(-c4c(C)onc4C)c3)n2C[C@H](C)N2CCOCC2)cc1,509.23139,[M+H]+,30.0,test,COc1ccc(CCc2nc3cc(-c4c(C)noc4C)ccc3n2C[C@H](C)N2CCOCC2)cc1Cl +553087,COc1c(Cl)cc(CCc2nc3c(ccc(-c4c(C)onc4C)c3)n2C[C@H](C)N2CCOCC2)cc1,509.23139,[M+H]+,20.0,test,COc1ccc(CCc2nc3cc(-c4c(C)noc4C)ccc3n2C[C@H](C)N2CCOCC2)cc1Cl +553088,COc1c(Cl)cc(CCc2nc3c(ccc(-c4c(C)onc4C)c3)n2C[C@H](C)N2CCOCC2)cc1,509.23139,[M+H]+,60.0,test,COc1ccc(CCc2nc3cc(-c4c(C)noc4C)ccc3n2C[C@H](C)N2CCOCC2)cc1Cl +553089,COc1c(Cl)cc(CCc2nc3c(ccc(-c4c(C)onc4C)c3)n2C[C@H](C)N2CCOCC2)cc1,509.23139,[M+H]+,30.0,test,COc1ccc(CCc2nc3cc(-c4c(C)noc4C)ccc3n2C[C@H](C)N2CCOCC2)cc1Cl +553090,COc1c(Cl)cc(CCc2nc3c(ccc(-c4c(C)onc4C)c3)n2C[C@H](C)N2CCOCC2)cc1,509.23139,[M+H]+,20.0,test,COc1ccc(CCc2nc3cc(-c4c(C)noc4C)ccc3n2C[C@H](C)N2CCOCC2)cc1Cl +553091,COc1c(Nc2cc(Nc3ccccc3S(=O)(=O)C(C)C)c3cc[nH]c3n2)ccc(N2CCC(O)CC2)c1,536.2326,[M+H]+,20.0,test,COc1cc(N2CCC(O)CC2)ccc1Nc1cc(Nc2ccccc2S(=O)(=O)C(C)C)c2cc[nH]c2n1 +553092,COc1c(Nc2cc(Nc3ccccc3S(=O)(=O)C(C)C)c3cc[nH]c3n2)ccc(N2CCC(O)CC2)c1,536.2326,[M+H]+,20.0,test,COc1cc(N2CCC(O)CC2)ccc1Nc1cc(Nc2ccccc2S(=O)(=O)C(C)C)c2cc[nH]c2n1 +553093,COc1c(Nc2cc(Nc3ccccc3S(=O)(=O)C(C)C)c3cc[nH]c3n2)ccc(N2CCC(O)CC2)c1,536.2326,[M+H]+,60.0,test,COc1cc(N2CCC(O)CC2)ccc1Nc1cc(Nc2ccccc2S(=O)(=O)C(C)C)c2cc[nH]c2n1 +553094,COc1c(Nc2cc(Nc3ccccc3S(=O)(=O)C(C)C)c3cc[nH]c3n2)ccc(N2CCC(O)CC2)c1,536.2326,[M+H]+,20.0,test,COc1cc(N2CCC(O)CC2)ccc1Nc1cc(Nc2ccccc2S(=O)(=O)C(C)C)c2cc[nH]c2n1 +553095,COc1c(Nc2cc(Nc3ccccc3S(=O)(=O)C(C)C)c3cc[nH]c3n2)ccc(N2CCC(O)CC2)c1,536.2326,[M+H]+,45.0,test,COc1cc(N2CCC(O)CC2)ccc1Nc1cc(Nc2ccccc2S(=O)(=O)C(C)C)c2cc[nH]c2n1 +553096,C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C,500.27685,[M+H]+,20.0,test,C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C +553097,C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C,500.27685,[M+H]+,20.0,test,C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C +553098,C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C,500.27685,[M+H]+,60.0,test,C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C +553099,C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C,500.27685,[M+H]+,30.0,test,C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C +553100,C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C,500.27685,[M+H]+,20.0,test,C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C +553101,C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C,500.27685,[M+H]+,60.0,test,C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C +553102,C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C,500.27685,[M+H]+,30.0,test,C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C +553103,C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C,500.27685,[M+H]+,20.0,test,C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C +553104,C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C,500.27685,[M+H]+,20.0,test,C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C +553105,C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C,500.27685,[M+H]+,60.0,test,C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C +553106,C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C,500.27685,[M+H]+,30.0,test,C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C +553107,C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C,500.27685,[M+H]+,20.0,test,C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C +553108,C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C,500.27685,[M+H]+,60.0,test,C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C +553109,C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C,500.27685,[M+H]+,30.0,test,C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C +553110,C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C,500.27685,[M+H]+,20.0,test,C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C +553111,C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C,500.27685,[M+H]+,20.0,test,C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C +553112,C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C,500.27685,[M+H]+,20.0,test,C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C +553113,C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C,500.27685,[M+H]+,60.0,test,C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C +553114,C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C,500.27685,[M+H]+,30.0,test,C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C +553115,C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C,500.27685,[M+H]+,20.0,test,C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C +553116,C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C,500.27685,[M+H]+,20.0,test,C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C +553117,C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C,500.27685,[M+H]+,20.0,test,C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C +553118,C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C,500.27685,[M+H]+,60.0,test,C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C +553119,C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C,500.27685,[M+H]+,30.0,test,C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C +553120,C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C,500.27685,[M+H]+,20.0,test,C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C +553121,C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C,500.27685,[M+H]+,60.0,test,C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C +553122,C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C,500.27685,[M+H]+,30.0,test,C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C +553123,C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C,500.27685,[M+H]+,20.0,test,C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C +553124,C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C,500.27685,[M+H]+,20.0,test,C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C +553125,C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C,500.27685,[M+H]+,20.0,test,C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C +553126,C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C,500.27685,[M+H]+,60.0,test,C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C +553127,C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C,500.27685,[M+H]+,30.0,test,C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C +553128,C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C,500.27685,[M+H]+,20.0,test,C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C +553129,C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C,500.27685,[M+H]+,60.0,test,C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C +553130,C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C,500.27685,[M+H]+,30.0,test,C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C +553131,C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C,500.27685,[M+H]+,20.0,test,C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C +553132,C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C,500.27685,[M+H]+,20.0,test,C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C +553133,C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C,500.27685,[M+H]+,20.0,test,C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C +553134,C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C,500.27685,[M+H]+,60.0,test,C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C +553135,C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C,500.27685,[M+H]+,30.0,test,C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C +553136,C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C,500.27685,[M+H]+,20.0,test,C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C +553137,C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C,500.27685,[M+H]+,60.0,test,C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C +553138,C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C,500.27685,[M+H]+,30.0,test,C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C +553139,C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C,500.27685,[M+H]+,20.0,test,C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C +553140,C[C@H]1CC=C[C@H]2[C@@H]3O[C@]3(C)[C@@H](C)[C@H]3[C@H](Cc4ccccc4)NC(=O)[C@]32OC(=O)OC=C[C@@](C)(O)C1=O,478.22242,[M+H-H2O]+,20.0,test,C[C@H]1CC=C[C@H]2[C@@H]3O[C@]3(C)[C@@H](C)[C@H]3[C@H](Cc4ccccc4)NC(=O)[C@]32OC(=O)OC=C[C@@](C)(O)C1=O +553141,C[C@H]1CC=C[C@H]2[C@@H]3O[C@]3(C)[C@@H](C)[C@H]3[C@H](Cc4ccccc4)NC(=O)[C@]32OC(=O)OC=C[C@@](C)(O)C1=O,478.22242,[M+H-H2O]+,20.0,test,C[C@H]1CC=C[C@H]2[C@@H]3O[C@]3(C)[C@@H](C)[C@H]3[C@H](Cc4ccccc4)NC(=O)[C@]32OC(=O)OC=C[C@@](C)(O)C1=O +553142,C[C@H]1CC=C[C@H]2[C@@H]3O[C@]3(C)[C@@H](C)[C@H]3[C@H](Cc4ccccc4)NC(=O)[C@]32OC(=O)OC=C[C@@](C)(O)C1=O,478.22242,[M+H-H2O]+,60.0,test,C[C@H]1CC=C[C@H]2[C@@H]3O[C@]3(C)[C@@H](C)[C@H]3[C@H](Cc4ccccc4)NC(=O)[C@]32OC(=O)OC=C[C@@](C)(O)C1=O +553143,C[C@H]1CC=C[C@H]2[C@@H]3O[C@]3(C)[C@@H](C)[C@H]3[C@H](Cc4ccccc4)NC(=O)[C@]32OC(=O)OC=C[C@@](C)(O)C1=O,478.22242,[M+H-H2O]+,30.0,test,C[C@H]1CC=C[C@H]2[C@@H]3O[C@]3(C)[C@@H](C)[C@H]3[C@H](Cc4ccccc4)NC(=O)[C@]32OC(=O)OC=C[C@@](C)(O)C1=O +553144,C[C@H]1CC=C[C@H]2[C@@H]3O[C@]3(C)[C@@H](C)[C@H]3[C@H](Cc4ccccc4)NC(=O)[C@]32OC(=O)OC=C[C@@](C)(O)C1=O,478.22242,[M+H-H2O]+,20.0,test,C[C@H]1CC=C[C@H]2[C@@H]3O[C@]3(C)[C@@H](C)[C@H]3[C@H](Cc4ccccc4)NC(=O)[C@]32OC(=O)OC=C[C@@](C)(O)C1=O +553145,C[C@H]1CC=C[C@H]2[C@@H]3O[C@]3(C)[C@@H](C)[C@H]3[C@H](Cc4ccccc4)NC(=O)[C@]32OC(=O)OC=C[C@@](C)(O)C1=O,496.23298,[M+H]+,20.0,test,C[C@H]1CC=C[C@H]2[C@@H]3O[C@]3(C)[C@@H](C)[C@H]3[C@H](Cc4ccccc4)NC(=O)[C@]32OC(=O)OC=C[C@@](C)(O)C1=O +553146,C[C@H]1CC=C[C@H]2[C@@H]3O[C@]3(C)[C@@H](C)[C@H]3[C@H](Cc4ccccc4)NC(=O)[C@]32OC(=O)OC=C[C@@](C)(O)C1=O,496.23298,[M+H]+,20.0,test,C[C@H]1CC=C[C@H]2[C@@H]3O[C@]3(C)[C@@H](C)[C@H]3[C@H](Cc4ccccc4)NC(=O)[C@]32OC(=O)OC=C[C@@](C)(O)C1=O +553147,C[C@H]1CC=C[C@H]2[C@@H]3O[C@]3(C)[C@@H](C)[C@H]3[C@H](Cc4ccccc4)NC(=O)[C@]32OC(=O)OC=C[C@@](C)(O)C1=O,496.23298,[M+H]+,30.0,test,C[C@H]1CC=C[C@H]2[C@@H]3O[C@]3(C)[C@@H](C)[C@H]3[C@H](Cc4ccccc4)NC(=O)[C@]32OC(=O)OC=C[C@@](C)(O)C1=O +553148,C[C@H]1CC=C[C@H]2[C@@H]3O[C@]3(C)[C@@H](C)[C@H]3[C@H](Cc4ccccc4)NC(=O)[C@]32OC(=O)OC=C[C@@](C)(O)C1=O,496.23298,[M+H]+,60.0,test,C[C@H]1CC=C[C@H]2[C@@H]3O[C@]3(C)[C@@H](C)[C@H]3[C@H](Cc4ccccc4)NC(=O)[C@]32OC(=O)OC=C[C@@](C)(O)C1=O +553149,C[C@H]1CC=C[C@H]2[C@@H]3O[C@]3(C)[C@@H](C)[C@H]3[C@H](Cc4ccccc4)NC(=O)[C@]32OC(=O)OC=C[C@@](C)(O)C1=O,496.23298,[M+H]+,20.0,test,C[C@H]1CC=C[C@H]2[C@@H]3O[C@]3(C)[C@@H](C)[C@H]3[C@H](Cc4ccccc4)NC(=O)[C@]32OC(=O)OC=C[C@@](C)(O)C1=O +553150,C[C@H]1CC=C[C@H]2[C@@H]3O[C@]3(C)[C@@H](C)[C@H]3[C@H](Cc4ccccc4)NC(=O)[C@]32OC(=O)OC=C[C@@](C)(O)C1=O,513.25953,[M+NH4]+,20.0,test,C[C@H]1CC=C[C@H]2[C@@H]3O[C@]3(C)[C@@H](C)[C@H]3[C@H](Cc4ccccc4)NC(=O)[C@]32OC(=O)OC=C[C@@](C)(O)C1=O +553151,C[C@H]1CC=C[C@H]2[C@@H]3O[C@]3(C)[C@@H](C)[C@H]3[C@H](Cc4ccccc4)NC(=O)[C@]32OC(=O)OC=C[C@@](C)(O)C1=O,513.25953,[M+NH4]+,20.0,test,C[C@H]1CC=C[C@H]2[C@@H]3O[C@]3(C)[C@@H](C)[C@H]3[C@H](Cc4ccccc4)NC(=O)[C@]32OC(=O)OC=C[C@@](C)(O)C1=O +553152,C[C@H]1CC=C[C@H]2[C@@H]3O[C@]3(C)[C@@H](C)[C@H]3[C@H](Cc4ccccc4)NC(=O)[C@]32OC(=O)OC=C[C@@](C)(O)C1=O,513.25953,[M+NH4]+,60.0,test,C[C@H]1CC=C[C@H]2[C@@H]3O[C@]3(C)[C@@H](C)[C@H]3[C@H](Cc4ccccc4)NC(=O)[C@]32OC(=O)OC=C[C@@](C)(O)C1=O +553153,C[C@H]1CC=C[C@H]2[C@@H]3O[C@]3(C)[C@@H](C)[C@H]3[C@H](Cc4ccccc4)NC(=O)[C@]32OC(=O)OC=C[C@@](C)(O)C1=O,513.25953,[M+NH4]+,15.0,test,C[C@H]1CC=C[C@H]2[C@@H]3O[C@]3(C)[C@@H](C)[C@H]3[C@H](Cc4ccccc4)NC(=O)[C@]32OC(=O)OC=C[C@@](C)(O)C1=O +553154,C[C@H]1CC=C[C@H]2[C@@H]3O[C@]3(C)[C@@H](C)[C@H]3[C@H](Cc4ccccc4)NC(=O)[C@]32OC(=O)OC=C[C@@](C)(O)C1=O,513.25953,[M+NH4]+,20.0,test,C[C@H]1CC=C[C@H]2[C@@H]3O[C@]3(C)[C@@H](C)[C@H]3[C@H](Cc4ccccc4)NC(=O)[C@]32OC(=O)OC=C[C@@](C)(O)C1=O +553155,C[C@H]1CC=C[C@H]2[C@@H]3O[C@]3(C)[C@@H](C)[C@H]3[C@H](Cc4ccccc4)NC(=O)[C@]32OC(=O)OC=C[C@@](C)(O)C1=O,513.25953,[M+NH4]+,60.0,test,C[C@H]1CC=C[C@H]2[C@@H]3O[C@]3(C)[C@@H](C)[C@H]3[C@H](Cc4ccccc4)NC(=O)[C@]32OC(=O)OC=C[C@@](C)(O)C1=O +553156,C[C@H]1CC=C[C@H]2[C@@H]3O[C@]3(C)[C@@H](C)[C@H]3[C@H](Cc4ccccc4)NC(=O)[C@]32OC(=O)OC=C[C@@](C)(O)C1=O,513.25953,[M+NH4]+,15.0,test,C[C@H]1CC=C[C@H]2[C@@H]3O[C@]3(C)[C@@H](C)[C@H]3[C@H](Cc4ccccc4)NC(=O)[C@]32OC(=O)OC=C[C@@](C)(O)C1=O +553157,C[C@H]1CC=C[C@H]2[C@@H]3O[C@]3(C)[C@@H](C)[C@H]3[C@H](Cc4ccccc4)NC(=O)[C@]32OC(=O)OC=C[C@@](C)(O)C1=O,513.25953,[M+NH4]+,20.0,test,C[C@H]1CC=C[C@H]2[C@@H]3O[C@]3(C)[C@@H](C)[C@H]3[C@H](Cc4ccccc4)NC(=O)[C@]32OC(=O)OC=C[C@@](C)(O)C1=O +553158,Cc1ccc(-c2cc3c4nnc(CCC(=O)N5CCN(C6CCCCC6)CC5)n4ccn3n2)cc1C,486.29758,[M+H]+,20.0,test,Cc1ccc(-c2cc3c4nnc(CCC(=O)N5CCN(C6CCCCC6)CC5)n4ccn3n2)cc1C +553159,Cc1ccc(-c2cc3c4nnc(CCC(=O)N5CCN(C6CCCCC6)CC5)n4ccn3n2)cc1C,486.29758,[M+H]+,20.0,test,Cc1ccc(-c2cc3c4nnc(CCC(=O)N5CCN(C6CCCCC6)CC5)n4ccn3n2)cc1C +553160,Cc1ccc(-c2cc3c4nnc(CCC(=O)N5CCN(C6CCCCC6)CC5)n4ccn3n2)cc1C,486.29758,[M+H]+,45.0,test,Cc1ccc(-c2cc3c4nnc(CCC(=O)N5CCN(C6CCCCC6)CC5)n4ccn3n2)cc1C +553161,Cc1ccc(-c2cc3c4nnc(CCC(=O)N5CCN(C6CCCCC6)CC5)n4ccn3n2)cc1C,486.29758,[M+H]+,60.0,test,Cc1ccc(-c2cc3c4nnc(CCC(=O)N5CCN(C6CCCCC6)CC5)n4ccn3n2)cc1C +553162,Cc1ccc(-c2cc3c4nnc(CCC(=O)N5CCN(C6CCCCC6)CC5)n4ccn3n2)cc1C,486.29758,[M+H]+,20.0,test,Cc1ccc(-c2cc3c4nnc(CCC(=O)N5CCN(C6CCCCC6)CC5)n4ccn3n2)cc1C +553163,CCc1c(NC(=O)N2Cc3c(C2)c(NC(=O)c2ccc(N4CCN(C)CC4)cc2)n[nH]3)c(CC)ccc1,500.27795,[M-H]-,20.0,test,CCc1cccc(CC)c1NC(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2C1 +553164,CCc1c(NC(=O)N2Cc3c(C2)c(NC(=O)c2ccc(N4CCN(C)CC4)cc2)n[nH]3)c(CC)ccc1,500.27795,[M-H]-,20.0,test,CCc1cccc(CC)c1NC(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2C1 +553165,CCc1c(NC(=O)N2Cc3c(C2)c(NC(=O)c2ccc(N4CCN(C)CC4)cc2)n[nH]3)c(CC)ccc1,500.27795,[M-H]-,60.0,test,CCc1cccc(CC)c1NC(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2C1 +553166,CCc1c(NC(=O)N2Cc3c(C2)c(NC(=O)c2ccc(N4CCN(C)CC4)cc2)n[nH]3)c(CC)ccc1,500.27795,[M-H]-,20.0,test,CCc1cccc(CC)c1NC(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2C1 +553167,CCc1c(NC(=O)N2Cc3c(C2)c(NC(=O)c2ccc(N4CCN(C)CC4)cc2)n[nH]3)c(CC)ccc1,500.27795,[M-H]-,45.0,test,CCc1cccc(CC)c1NC(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2C1 +553168,CCc1c(NC(=O)N2Cc3c(C2)c(NC(=O)c2ccc(N4CCN(C)CC4)cc2)n[nH]3)c(CC)ccc1,500.27795,[M-H]-,60.0,test,CCc1cccc(CC)c1NC(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2C1 +553169,CCc1c(NC(=O)N2Cc3c(C2)c(NC(=O)c2ccc(N4CCN(C)CC4)cc2)n[nH]3)c(CC)ccc1,500.27795,[M-H]-,20.0,test,CCc1cccc(CC)c1NC(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2C1 +553170,CCc1c(NC(=O)N2Cc3c(C2)c(NC(=O)c2ccc(N4CCN(C)CC4)cc2)n[nH]3)c(CC)ccc1,500.27795,[M-H]-,45.0,test,CCc1cccc(CC)c1NC(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2C1 +553171,CCc1c(NC(=O)N2Cc3c(C2)c(NC(=O)c2ccc(N4CCN(C)CC4)cc2)n[nH]3)c(CC)ccc1,536.25462,[M+Cl]-,20.0,test,CCc1cccc(CC)c1NC(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2C1 +553172,CCc1c(NC(=O)N2Cc3c(C2)c(NC(=O)c2ccc(N4CCN(C)CC4)cc2)n[nH]3)c(CC)ccc1,536.25462,[M+Cl]-,20.0,test,CCc1cccc(CC)c1NC(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2C1 +553173,CCc1c(NC(=O)N2Cc3c(C2)c(NC(=O)c2ccc(N4CCN(C)CC4)cc2)n[nH]3)c(CC)ccc1,536.25462,[M+Cl]-,60.0,test,CCc1cccc(CC)c1NC(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2C1 +553174,CCc1c(NC(=O)N2Cc3c(C2)c(NC(=O)c2ccc(N4CCN(C)CC4)cc2)n[nH]3)c(CC)ccc1,536.25462,[M+Cl]-,15.0,test,CCc1cccc(CC)c1NC(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2C1 +553175,CCc1c(NC(=O)N2Cc3c(C2)c(NC(=O)c2ccc(N4CCN(C)CC4)cc2)n[nH]3)c(CC)ccc1,536.25462,[M+Cl]-,20.0,test,CCc1cccc(CC)c1NC(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2C1 +553176,CCc1c(NC(=O)N2Cc3c(C2)c(NC(=O)c2ccc(N4CCN(C)CC4)cc2)n[nH]3)c(CC)ccc1,502.2925,[M+H]+,20.0,test,CCc1cccc(CC)c1NC(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2C1 +553177,CCc1c(NC(=O)N2Cc3c(C2)c(NC(=O)c2ccc(N4CCN(C)CC4)cc2)n[nH]3)c(CC)ccc1,502.2925,[M+H]+,20.0,test,CCc1cccc(CC)c1NC(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2C1 +553178,CCc1c(NC(=O)N2Cc3c(C2)c(NC(=O)c2ccc(N4CCN(C)CC4)cc2)n[nH]3)c(CC)ccc1,502.2925,[M+H]+,60.0,test,CCc1cccc(CC)c1NC(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2C1 +553179,CCc1c(NC(=O)N2Cc3c(C2)c(NC(=O)c2ccc(N4CCN(C)CC4)cc2)n[nH]3)c(CC)ccc1,502.2925,[M+H]+,30.0,test,CCc1cccc(CC)c1NC(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2C1 +553180,CCc1c(NC(=O)N2Cc3c(C2)c(NC(=O)c2ccc(N4CCN(C)CC4)cc2)n[nH]3)c(CC)ccc1,502.2925,[M+H]+,20.0,test,CCc1cccc(CC)c1NC(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2C1 +553181,CC1(C)C(C(=O)Nc2ccc(S(=O)(=O)c3ccc(NC(=O)C4C(C)(C)C4(C)C)cc3)cc2)C1(C)C,495.2323,[M-H]-,20.0,test,CC1(C)C(C(=O)Nc2ccc(S(=O)(=O)c3ccc(NC(=O)C4C(C)(C)C4(C)C)cc3)cc2)C1(C)C +553182,CC1(C)C(C(=O)Nc2ccc(S(=O)(=O)c3ccc(NC(=O)C4C(C)(C)C4(C)C)cc3)cc2)C1(C)C,495.2323,[M-H]-,20.0,test,CC1(C)C(C(=O)Nc2ccc(S(=O)(=O)c3ccc(NC(=O)C4C(C)(C)C4(C)C)cc3)cc2)C1(C)C +553183,CC1(C)C(C(=O)Nc2ccc(S(=O)(=O)c3ccc(NC(=O)C4C(C)(C)C4(C)C)cc3)cc2)C1(C)C,495.2323,[M-H]-,60.0,test,CC1(C)C(C(=O)Nc2ccc(S(=O)(=O)c3ccc(NC(=O)C4C(C)(C)C4(C)C)cc3)cc2)C1(C)C +553184,CC1(C)C(C(=O)Nc2ccc(S(=O)(=O)c3ccc(NC(=O)C4C(C)(C)C4(C)C)cc3)cc2)C1(C)C,495.2323,[M-H]-,20.0,test,CC1(C)C(C(=O)Nc2ccc(S(=O)(=O)c3ccc(NC(=O)C4C(C)(C)C4(C)C)cc3)cc2)C1(C)C +553185,CC1(C)C(C(=O)Nc2ccc(S(=O)(=O)c3ccc(NC(=O)C4C(C)(C)C4(C)C)cc3)cc2)C1(C)C,495.2323,[M-H]-,45.0,test,CC1(C)C(C(=O)Nc2ccc(S(=O)(=O)c3ccc(NC(=O)C4C(C)(C)C4(C)C)cc3)cc2)C1(C)C +553186,CC1(C)C(C(=O)Nc2ccc(S(=O)(=O)c3ccc(NC(=O)C4C(C)(C)C4(C)C)cc3)cc2)C1(C)C,495.2323,[M-H]-,60.0,test,CC1(C)C(C(=O)Nc2ccc(S(=O)(=O)c3ccc(NC(=O)C4C(C)(C)C4(C)C)cc3)cc2)C1(C)C +553187,CC1(C)C(C(=O)Nc2ccc(S(=O)(=O)c3ccc(NC(=O)C4C(C)(C)C4(C)C)cc3)cc2)C1(C)C,495.2323,[M-H]-,20.0,test,CC1(C)C(C(=O)Nc2ccc(S(=O)(=O)c3ccc(NC(=O)C4C(C)(C)C4(C)C)cc3)cc2)C1(C)C +553188,CC1(C)C(C(=O)Nc2ccc(S(=O)(=O)c3ccc(NC(=O)C4C(C)(C)C4(C)C)cc3)cc2)C1(C)C,495.2323,[M-H]-,45.0,test,CC1(C)C(C(=O)Nc2ccc(S(=O)(=O)c3ccc(NC(=O)C4C(C)(C)C4(C)C)cc3)cc2)C1(C)C +553189,CC1(C)C(C(=O)Nc2ccc(S(=O)(=O)c3ccc(NC(=O)C4C(C)(C)C4(C)C)cc3)cc2)C1(C)C,531.20898,[M+Cl]-,20.0,test,CC1(C)C(C(=O)Nc2ccc(S(=O)(=O)c3ccc(NC(=O)C4C(C)(C)C4(C)C)cc3)cc2)C1(C)C +553190,CC1(C)C(C(=O)Nc2ccc(S(=O)(=O)c3ccc(NC(=O)C4C(C)(C)C4(C)C)cc3)cc2)C1(C)C,531.20898,[M+Cl]-,20.0,test,CC1(C)C(C(=O)Nc2ccc(S(=O)(=O)c3ccc(NC(=O)C4C(C)(C)C4(C)C)cc3)cc2)C1(C)C +553191,CC1(C)C(C(=O)Nc2ccc(S(=O)(=O)c3ccc(NC(=O)C4C(C)(C)C4(C)C)cc3)cc2)C1(C)C,531.20898,[M+Cl]-,60.0,test,CC1(C)C(C(=O)Nc2ccc(S(=O)(=O)c3ccc(NC(=O)C4C(C)(C)C4(C)C)cc3)cc2)C1(C)C +553192,CC1(C)C(C(=O)Nc2ccc(S(=O)(=O)c3ccc(NC(=O)C4C(C)(C)C4(C)C)cc3)cc2)C1(C)C,531.20898,[M+Cl]-,15.0,test,CC1(C)C(C(=O)Nc2ccc(S(=O)(=O)c3ccc(NC(=O)C4C(C)(C)C4(C)C)cc3)cc2)C1(C)C +553193,CC1(C)C(C(=O)Nc2ccc(S(=O)(=O)c3ccc(NC(=O)C4C(C)(C)C4(C)C)cc3)cc2)C1(C)C,531.20898,[M+Cl]-,20.0,test,CC1(C)C(C(=O)Nc2ccc(S(=O)(=O)c3ccc(NC(=O)C4C(C)(C)C4(C)C)cc3)cc2)C1(C)C +553194,CC1(C)C(C(=O)Nc2ccc(S(=O)(=O)c3ccc(NC(=O)C4C(C)(C)C4(C)C)cc3)cc2)C1(C)C,541.23778,[M+FA]-,20.0,test,CC1(C)C(C(=O)Nc2ccc(S(=O)(=O)c3ccc(NC(=O)C4C(C)(C)C4(C)C)cc3)cc2)C1(C)C +553195,CC1(C)C(C(=O)Nc2ccc(S(=O)(=O)c3ccc(NC(=O)C4C(C)(C)C4(C)C)cc3)cc2)C1(C)C,541.23778,[M+FA]-,20.0,test,CC1(C)C(C(=O)Nc2ccc(S(=O)(=O)c3ccc(NC(=O)C4C(C)(C)C4(C)C)cc3)cc2)C1(C)C +553196,CC1(C)C(C(=O)Nc2ccc(S(=O)(=O)c3ccc(NC(=O)C4C(C)(C)C4(C)C)cc3)cc2)C1(C)C,541.23778,[M+FA]-,60.0,test,CC1(C)C(C(=O)Nc2ccc(S(=O)(=O)c3ccc(NC(=O)C4C(C)(C)C4(C)C)cc3)cc2)C1(C)C +553197,CC1(C)C(C(=O)Nc2ccc(S(=O)(=O)c3ccc(NC(=O)C4C(C)(C)C4(C)C)cc3)cc2)C1(C)C,541.23778,[M+FA]-,15.0,test,CC1(C)C(C(=O)Nc2ccc(S(=O)(=O)c3ccc(NC(=O)C4C(C)(C)C4(C)C)cc3)cc2)C1(C)C +553198,CC1(C)C(C(=O)Nc2ccc(S(=O)(=O)c3ccc(NC(=O)C4C(C)(C)C4(C)C)cc3)cc2)C1(C)C,541.23778,[M+FA]-,20.0,test,CC1(C)C(C(=O)Nc2ccc(S(=O)(=O)c3ccc(NC(=O)C4C(C)(C)C4(C)C)cc3)cc2)C1(C)C +553199,CC1(C)C(C(=O)Nc2ccc(S(=O)(=O)c3ccc(NC(=O)C4C(C)(C)C4(C)C)cc3)cc2)C1(C)C,541.23778,[M+FA]-,60.0,test,CC1(C)C(C(=O)Nc2ccc(S(=O)(=O)c3ccc(NC(=O)C4C(C)(C)C4(C)C)cc3)cc2)C1(C)C +553200,CC1(C)C(C(=O)Nc2ccc(S(=O)(=O)c3ccc(NC(=O)C4C(C)(C)C4(C)C)cc3)cc2)C1(C)C,541.23778,[M+FA]-,15.0,test,CC1(C)C(C(=O)Nc2ccc(S(=O)(=O)c3ccc(NC(=O)C4C(C)(C)C4(C)C)cc3)cc2)C1(C)C +553201,CC1(C)C(C(=O)Nc2ccc(S(=O)(=O)c3ccc(NC(=O)C4C(C)(C)C4(C)C)cc3)cc2)C1(C)C,541.23778,[M+FA]-,20.0,test,CC1(C)C(C(=O)Nc2ccc(S(=O)(=O)c3ccc(NC(=O)C4C(C)(C)C4(C)C)cc3)cc2)C1(C)C +553202,CC1(C)C(C(=O)Nc2ccc(S(=O)(=O)c3ccc(NC(=O)C4C(C)(C)C4(C)C)cc3)cc2)C1(C)C,497.24685,[M+H]+,30.0,test,CC1(C)C(C(=O)Nc2ccc(S(=O)(=O)c3ccc(NC(=O)C4C(C)(C)C4(C)C)cc3)cc2)C1(C)C +553203,CC1(C)C(C(=O)Nc2ccc(S(=O)(=O)c3ccc(NC(=O)C4C(C)(C)C4(C)C)cc3)cc2)C1(C)C,497.24685,[M+H]+,30.0,test,CC1(C)C(C(=O)Nc2ccc(S(=O)(=O)c3ccc(NC(=O)C4C(C)(C)C4(C)C)cc3)cc2)C1(C)C +553204,CC1(C)C(C(=O)Nc2ccc(S(=O)(=O)c3ccc(NC(=O)C4C(C)(C)C4(C)C)cc3)cc2)C1(C)C,497.24685,[M+H]+,60.0,test,CC1(C)C(C(=O)Nc2ccc(S(=O)(=O)c3ccc(NC(=O)C4C(C)(C)C4(C)C)cc3)cc2)C1(C)C +553205,CC1(C)C(C(=O)Nc2ccc(S(=O)(=O)c3ccc(NC(=O)C4C(C)(C)C4(C)C)cc3)cc2)C1(C)C,497.24685,[M+H]+,30.0,test,CC1(C)C(C(=O)Nc2ccc(S(=O)(=O)c3ccc(NC(=O)C4C(C)(C)C4(C)C)cc3)cc2)C1(C)C +553206,COc1c(O)cc(CCC(=O)c2c(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc2O)cc1,611.19814,[M-H]-,20.0,test,COc1ccc(CCC(=O)c2c(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc2O)cc1O +553207,COc1c(O)cc(CCC(=O)c2c(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc2O)cc1,611.19814,[M-H]-,20.0,test,COc1ccc(CCC(=O)c2c(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc2O)cc1O +553208,COc1c(O)cc(CCC(=O)c2c(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc2O)cc1,611.19814,[M-H]-,60.0,test,COc1ccc(CCC(=O)c2c(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc2O)cc1O +553209,COc1c(O)cc(CCC(=O)c2c(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc2O)cc1,611.19814,[M-H]-,20.0,test,COc1ccc(CCC(=O)c2c(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc2O)cc1O +553210,COc1c(O)cc(CCC(=O)c2c(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc2O)cc1,611.19814,[M-H]-,45.0,test,COc1ccc(CCC(=O)c2c(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc2O)cc1O +553211,CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2cc(O)c(OC)cc21,467.29043,[M+H]+,20.0,test,CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2cc(O)c(OC)cc21 +553212,CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2cc(O)c(OC)cc21,467.29043,[M+H]+,20.0,test,CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2cc(O)c(OC)cc21 +553213,CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2cc(O)c(OC)cc21,467.29043,[M+H]+,45.0,test,CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2cc(O)c(OC)cc21 +553214,CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2cc(O)c(OC)cc21,467.29043,[M+H]+,60.0,test,CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2cc(O)c(OC)cc21 +553215,CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2cc(O)c(OC)cc21,467.29043,[M+H]+,20.0,test,CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2cc(O)c(OC)cc21 +553216,CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2cc(O)c(OC)cc21,467.29043,[M+H]+,60.0,test,CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2cc(O)c(OC)cc21 +553217,CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2cc(O)c(OC)cc21,467.29043,[M+H]+,45.0,test,CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2cc(O)c(OC)cc21 +553218,CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2cc(O)c(OC)cc21,467.29043,[M+H]+,20.0,test,CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2cc(O)c(OC)cc21 +553219,CCOc1cc(CNC(=O)C2CCCN(C(=O)c3cc(C)cc(C)c3)C2)cc(OCC)c1OCC,517.24747,[M+Cl]-,15.0,test,CCOc1cc(CNC(=O)C2CCCN(C(=O)c3cc(C)cc(C)c3)C2)cc(OCC)c1OCC +553220,CCOc1cc(CNC(=O)C2CCCN(C(=O)c3cc(C)cc(C)c3)C2)cc(OCC)c1OCC,517.24747,[M+Cl]-,60.0,test,CCOc1cc(CNC(=O)C2CCCN(C(=O)c3cc(C)cc(C)c3)C2)cc(OCC)c1OCC +553221,CCOc1cc(CNC(=O)C2CCCN(C(=O)c3cc(C)cc(C)c3)C2)cc(OCC)c1OCC,527.27627,[M+FA]-,20.0,test,CCOc1cc(CNC(=O)C2CCCN(C(=O)c3cc(C)cc(C)c3)C2)cc(OCC)c1OCC +553222,CCOc1cc(CNC(=O)C2CCCN(C(=O)c3cc(C)cc(C)c3)C2)cc(OCC)c1OCC,527.27627,[M+FA]-,20.0,test,CCOc1cc(CNC(=O)C2CCCN(C(=O)c3cc(C)cc(C)c3)C2)cc(OCC)c1OCC +553223,CCOc1cc(CNC(=O)C2CCCN(C(=O)c3cc(C)cc(C)c3)C2)cc(OCC)c1OCC,527.27627,[M+FA]-,60.0,test,CCOc1cc(CNC(=O)C2CCCN(C(=O)c3cc(C)cc(C)c3)C2)cc(OCC)c1OCC +553224,CCOc1cc(CNC(=O)C2CCCN(C(=O)c3cc(C)cc(C)c3)C2)cc(OCC)c1OCC,527.27627,[M+FA]-,15.0,test,CCOc1cc(CNC(=O)C2CCCN(C(=O)c3cc(C)cc(C)c3)C2)cc(OCC)c1OCC +553225,CCOc1cc(CNC(=O)C2CCCN(C(=O)c3cc(C)cc(C)c3)C2)cc(OCC)c1OCC,527.27627,[M+FA]-,20.0,test,CCOc1cc(CNC(=O)C2CCCN(C(=O)c3cc(C)cc(C)c3)C2)cc(OCC)c1OCC +553226,CCOc1cc(CNC(=O)C2CCCN(C(=O)c3cc(C)cc(C)c3)C2)cc(OCC)c1OCC,527.27627,[M+FA]-,60.0,test,CCOc1cc(CNC(=O)C2CCCN(C(=O)c3cc(C)cc(C)c3)C2)cc(OCC)c1OCC +553227,CCOc1cc(CNC(=O)C2CCCN(C(=O)c3cc(C)cc(C)c3)C2)cc(OCC)c1OCC,527.27627,[M+FA]-,15.0,test,CCOc1cc(CNC(=O)C2CCCN(C(=O)c3cc(C)cc(C)c3)C2)cc(OCC)c1OCC +553228,CCOc1cc(CNC(=O)C2CCCN(C(=O)c3cc(C)cc(C)c3)C2)cc(OCC)c1OCC,527.27627,[M+FA]-,20.0,test,CCOc1cc(CNC(=O)C2CCCN(C(=O)c3cc(C)cc(C)c3)C2)cc(OCC)c1OCC +553229,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC(C(C)C(=O)N3CCN(c4ccccc4)CC3)CC2)c1C,493.28203,[M-H]-,20.0,test,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC(C(C)C(=O)N3CCN(c4ccccc4)CC3)CC2)c1C +553230,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC(C(C)C(=O)N3CCN(c4ccccc4)CC3)CC2)c1C,493.28203,[M-H]-,20.0,test,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC(C(C)C(=O)N3CCN(c4ccccc4)CC3)CC2)c1C +553231,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC(C(C)C(=O)N3CCN(c4ccccc4)CC3)CC2)c1C,493.28203,[M-H]-,60.0,test,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC(C(C)C(=O)N3CCN(c4ccccc4)CC3)CC2)c1C +553232,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC(C(C)C(=O)N3CCN(c4ccccc4)CC3)CC2)c1C,493.28203,[M-H]-,20.0,test,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC(C(C)C(=O)N3CCN(c4ccccc4)CC3)CC2)c1C +553233,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC(C(C)C(=O)N3CCN(c4ccccc4)CC3)CC2)c1C,493.28203,[M-H]-,60.0,test,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC(C(C)C(=O)N3CCN(c4ccccc4)CC3)CC2)c1C +553234,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC(C(C)C(=O)N3CCN(c4ccccc4)CC3)CC2)c1C,493.28203,[M-H]-,20.0,test,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC(C(C)C(=O)N3CCN(c4ccccc4)CC3)CC2)c1C +553235,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC(C(C)C(=O)N3CCN(c4ccccc4)CC3)CC2)c1C,529.25871,[M+Cl]-,20.0,test,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC(C(C)C(=O)N3CCN(c4ccccc4)CC3)CC2)c1C +553236,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC(C(C)C(=O)N3CCN(c4ccccc4)CC3)CC2)c1C,529.25871,[M+Cl]-,20.0,test,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC(C(C)C(=O)N3CCN(c4ccccc4)CC3)CC2)c1C +553237,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC(C(C)C(=O)N3CCN(c4ccccc4)CC3)CC2)c1C,529.25871,[M+Cl]-,60.0,test,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC(C(C)C(=O)N3CCN(c4ccccc4)CC3)CC2)c1C +553238,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC(C(C)C(=O)N3CCN(c4ccccc4)CC3)CC2)c1C,529.25871,[M+Cl]-,15.0,test,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC(C(C)C(=O)N3CCN(c4ccccc4)CC3)CC2)c1C +553239,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC(C(C)C(=O)N3CCN(c4ccccc4)CC3)CC2)c1C,539.28751,[M+FA]-,20.0,test,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC(C(C)C(=O)N3CCN(c4ccccc4)CC3)CC2)c1C +553240,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC(C(C)C(=O)N3CCN(c4ccccc4)CC3)CC2)c1C,539.28751,[M+FA]-,20.0,test,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC(C(C)C(=O)N3CCN(c4ccccc4)CC3)CC2)c1C +553241,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC(C(C)C(=O)N3CCN(c4ccccc4)CC3)CC2)c1C,539.28751,[M+FA]-,60.0,test,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC(C(C)C(=O)N3CCN(c4ccccc4)CC3)CC2)c1C +553242,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC(C(C)C(=O)N3CCN(c4ccccc4)CC3)CC2)c1C,539.28751,[M+FA]-,15.0,test,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC(C(C)C(=O)N3CCN(c4ccccc4)CC3)CC2)c1C +553243,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC(C(C)C(=O)N3CCN(c4ccccc4)CC3)CC2)c1C,539.28751,[M+FA]-,20.0,test,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC(C(C)C(=O)N3CCN(c4ccccc4)CC3)CC2)c1C +553244,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC(C(C)C(=O)N3CCN(c4ccccc4)CC3)CC2)c1C,539.28751,[M+FA]-,60.0,test,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC(C(C)C(=O)N3CCN(c4ccccc4)CC3)CC2)c1C +553245,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC(C(C)C(=O)N3CCN(c4ccccc4)CC3)CC2)c1C,539.28751,[M+FA]-,15.0,test,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC(C(C)C(=O)N3CCN(c4ccccc4)CC3)CC2)c1C +553246,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC(C(C)C(=O)N3CCN(c4ccccc4)CC3)CC2)c1C,539.28751,[M+FA]-,20.0,test,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC(C(C)C(=O)N3CCN(c4ccccc4)CC3)CC2)c1C +553247,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC(C(C)C(=O)N3CCN(c4ccccc4)CC3)CC2)c1C,495.29658,[M+H]+,20.0,test,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC(C(C)C(=O)N3CCN(c4ccccc4)CC3)CC2)c1C +553248,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC(C(C)C(=O)N3CCN(c4ccccc4)CC3)CC2)c1C,495.29658,[M+H]+,20.0,test,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC(C(C)C(=O)N3CCN(c4ccccc4)CC3)CC2)c1C +553249,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC(C(C)C(=O)N3CCN(c4ccccc4)CC3)CC2)c1C,495.29658,[M+H]+,15.0,test,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC(C(C)C(=O)N3CCN(c4ccccc4)CC3)CC2)c1C +553250,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC(C(C)C(=O)N3CCN(c4ccccc4)CC3)CC2)c1C,495.29658,[M+H]+,60.0,test,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC(C(C)C(=O)N3CCN(c4ccccc4)CC3)CC2)c1C +553251,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC(C(C)C(=O)N3CCN(c4ccccc4)CC3)CC2)c1C,495.29658,[M+H]+,30.0,test,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC(C(C)C(=O)N3CCN(c4ccccc4)CC3)CC2)c1C +553252,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC(C(C)C(=O)N3CCN(c4ccccc4)CC3)CC2)c1C,495.29658,[M+H]+,20.0,test,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC(C(C)C(=O)N3CCN(c4ccccc4)CC3)CC2)c1C +553253,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC(C(C)C(=O)N3CCN(c4ccccc4)CC3)CC2)c1C,495.29658,[M+H]+,20.0,test,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC(C(C)C(=O)N3CCN(c4ccccc4)CC3)CC2)c1C +553254,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC(C(C)C(=O)N3CCN(c4ccccc4)CC3)CC2)c1C,495.29658,[M+H]+,60.0,test,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC(C(C)C(=O)N3CCN(c4ccccc4)CC3)CC2)c1C +553255,CC(=O)O[C@]12CCC(C)=CC[C@]13CC[C@H]2[C@@](C)(/C=C/C=C(\C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC3=O,595.23961,[M+FA]-,20.0,test,CC(=O)O[C@]12CCC(C)=CC[C@]13CC[C@H]2[C@@](C)(/C=C/C=C(\C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC3=O +553256,CC(=O)O[C@]12CCC(C)=CC[C@]13CC[C@H]2[C@@](C)(/C=C/C=C(\C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC3=O,595.23961,[M+FA]-,20.0,test,CC(=O)O[C@]12CCC(C)=CC[C@]13CC[C@H]2[C@@](C)(/C=C/C=C(\C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC3=O +553257,CC(=O)O[C@]12CCC(C)=CC[C@]13CC[C@H]2[C@@](C)(/C=C/C=C(\C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC3=O,595.23961,[M+FA]-,60.0,test,CC(=O)O[C@]12CCC(C)=CC[C@]13CC[C@H]2[C@@](C)(/C=C/C=C(\C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC3=O +553258,CC(=O)O[C@]12CCC(C)=CC[C@]13CC[C@H]2[C@@](C)(/C=C/C=C(\C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC3=O,595.23961,[M+FA]-,30.0,test,CC(=O)O[C@]12CCC(C)=CC[C@]13CC[C@H]2[C@@](C)(/C=C/C=C(\C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC3=O +553259,CC(=O)O[C@]12CCC(C)=CC[C@]13CC[C@H]2[C@@](C)(/C=C/C=C(\C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC3=O,595.23961,[M+FA]-,20.0,test,CC(=O)O[C@]12CCC(C)=CC[C@]13CC[C@H]2[C@@](C)(/C=C/C=C(\C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC3=O +553260,CC(=O)O[C@]12CCC(C)=CC[C@]13CC[C@H]2[C@@](C)(/C=C/C=C(\C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC3=O,595.23961,[M+FA]-,20.0,test,CC(=O)O[C@]12CCC(C)=CC[C@]13CC[C@H]2[C@@](C)(/C=C/C=C(\C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC3=O +553261,CC(=O)O[C@]12CCC(C)=CC[C@]13CC[C@H]2[C@@](C)(/C=C/C=C(\C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC3=O,595.23961,[M+FA]-,30.0,test,CC(=O)O[C@]12CCC(C)=CC[C@]13CC[C@H]2[C@@](C)(/C=C/C=C(\C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC3=O +553262,CC(=O)O[C@]12CCC(C)=CC[C@]13CC[C@H]2[C@@](C)(/C=C/C=C(\C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC3=O,595.23961,[M+FA]-,60.0,test,CC(=O)O[C@]12CCC(C)=CC[C@]13CC[C@H]2[C@@](C)(/C=C/C=C(\C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC3=O +553263,COc1c(OC)cc(CCN(C)CCCC(C#N)(c2cc(OC)c(OC)c(OC)c2)C(C)C)cc1,485.301,[M+H]+,20.0,test,COc1ccc(CCN(C)CCCC(C#N)(c2cc(OC)c(OC)c(OC)c2)C(C)C)cc1OC +553264,COc1c(OC)cc(CCN(C)CCCC(C#N)(c2cc(OC)c(OC)c(OC)c2)C(C)C)cc1,485.301,[M+H]+,20.0,test,COc1ccc(CCN(C)CCCC(C#N)(c2cc(OC)c(OC)c(OC)c2)C(C)C)cc1OC +553265,COc1c(OC)cc(CCN(C)CCCC(C#N)(c2cc(OC)c(OC)c(OC)c2)C(C)C)cc1,485.301,[M+H]+,60.0,test,COc1ccc(CCN(C)CCCC(C#N)(c2cc(OC)c(OC)c(OC)c2)C(C)C)cc1OC +553266,COc1c(OC)cc(CCN(C)CCCC(C#N)(c2cc(OC)c(OC)c(OC)c2)C(C)C)cc1,485.301,[M+H]+,20.0,test,COc1ccc(CCN(C)CCCC(C#N)(c2cc(OC)c(OC)c(OC)c2)C(C)C)cc1OC +553267,COc1c(OC)cc(CCN(C)CCCC(C#N)(c2cc(OC)c(OC)c(OC)c2)C(C)C)cc1,485.301,[M+H]+,45.0,test,COc1ccc(CCN(C)CCCC(C#N)(c2cc(OC)c(OC)c(OC)c2)C(C)C)cc1OC +553268,COc1c(OC)cc(CCN(C)CCCC(C#N)(c2cc(OC)c(OC)c(OC)c2)C(C)C)cc1,485.301,[M+H]+,60.0,test,COc1ccc(CCN(C)CCCC(C#N)(c2cc(OC)c(OC)c(OC)c2)C(C)C)cc1OC +553269,COc1c(OC)cc(CCN(C)CCCC(C#N)(c2cc(OC)c(OC)c(OC)c2)C(C)C)cc1,485.301,[M+H]+,20.0,test,COc1ccc(CCN(C)CCCC(C#N)(c2cc(OC)c(OC)c(OC)c2)C(C)C)cc1OC +553270,COc1c(OC)cc(CCN(C)CCCC(C#N)(c2cc(OC)c(OC)c(OC)c2)C(C)C)cc1,485.301,[M+H]+,45.0,test,COc1ccc(CCN(C)CCCC(C#N)(c2cc(OC)c(OC)c(OC)c2)C(C)C)cc1OC +553271,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)[C@@H](N)CC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C,490.31741,[M-H]-,20.0,test,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)[C@@H](N)CC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C +553272,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)[C@@H](N)CC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C,490.31741,[M-H]-,20.0,test,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)[C@@H](N)CC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C +553273,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)[C@@H](N)CC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C,490.31741,[M-H]-,60.0,test,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)[C@@H](N)CC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C +553274,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)[C@@H](N)CC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C,490.31741,[M-H]-,20.0,test,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)[C@@H](N)CC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C +553275,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)[C@@H](N)CC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C,490.31741,[M-H]-,45.0,test,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)[C@@H](N)CC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C +553276,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)[C@@H](N)CC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C,492.33196,[M+H]+,20.0,test,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)[C@@H](N)CC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C +553277,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)[C@@H](N)CC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C,492.33196,[M+H]+,20.0,test,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)[C@@H](N)CC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C +553278,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)[C@@H](N)CC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C,492.33196,[M+H]+,60.0,test,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)[C@@H](N)CC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C +553279,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)[C@@H](N)CC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C,492.33196,[M+H]+,15.0,test,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)[C@@H](N)CC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C +553280,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)[C@@H](N)CC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C,492.33196,[M+H]+,20.0,test,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)[C@@H](N)CC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C +553281,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)[C@H](N)CC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C,492.33196,[M+H]+,20.0,test,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)[C@H](N)CC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C +553282,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)[C@H](N)CC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C,492.33196,[M+H]+,20.0,test,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)[C@H](N)CC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C +553283,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)[C@H](N)CC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C,492.33196,[M+H]+,60.0,test,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)[C@H](N)CC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C +553284,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)[C@H](N)CC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C,492.33196,[M+H]+,15.0,test,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)[C@H](N)CC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C +553285,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)[C@H](N)CC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C,492.33196,[M+H]+,20.0,test,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)[C@H](N)CC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C +553286,C=C[C@]1(C)C[C@@H](OC(=O)CSCCN(CC)CC)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O,494.32986,[M+H]+,20.0,test,C=C[C@]1(C)C[C@@H](OC(=O)CSCCN(CC)CC)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O +553287,C=C[C@]1(C)C[C@@H](OC(=O)CSCCN(CC)CC)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O,494.32986,[M+H]+,20.0,test,C=C[C@]1(C)C[C@@H](OC(=O)CSCCN(CC)CC)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O +553288,C=C[C@]1(C)C[C@@H](OC(=O)CSCCN(CC)CC)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O,494.32986,[M+H]+,60.0,test,C=C[C@]1(C)C[C@@H](OC(=O)CSCCN(CC)CC)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O +553289,C=C[C@]1(C)C[C@@H](OC(=O)CSCCN(CC)CC)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O,494.32986,[M+H]+,30.0,test,C=C[C@]1(C)C[C@@H](OC(=O)CSCCN(CC)CC)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O +553290,C=C[C@]1(C)C[C@@H](OC(=O)CSCCN(CC)CC)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O,494.32986,[M+H]+,20.0,test,C=C[C@]1(C)C[C@@H](OC(=O)CSCCN(CC)CC)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O +553291,C=C[C@]1(C)C[C@@H](OC(=O)CSCCN(CC)CC)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O,494.32986,[M+H]+,60.0,test,C=C[C@]1(C)C[C@@H](OC(=O)CSCCN(CC)CC)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O +553292,C=C[C@]1(C)C[C@@H](OC(=O)CSCCN(CC)CC)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O,494.32986,[M+H]+,30.0,test,C=C[C@]1(C)C[C@@H](OC(=O)CSCCN(CC)CC)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O +553293,C=C[C@]1(C)C[C@@H](OC(=O)CSCCN(CC)CC)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O,494.32986,[M+H]+,20.0,test,C=C[C@]1(C)C[C@@H](OC(=O)CSCCN(CC)CC)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O +553294,O=C(O)CCc1c(OCc2cc3c(cc2)c(=O)[nH]o3)ccc(C(=O)c2c(O)cc(OC3CCCC3)cc2)c1,516.16639,[M-H]-,20.0,test,O=C(O)CCc1cc(C(=O)c2ccc(OC3CCCC3)cc2O)ccc1OCc1ccc2c(=O)[nH]oc2c1 +553295,O=C(O)CCc1c(OCc2cc3c(cc2)c(=O)[nH]o3)ccc(C(=O)c2c(O)cc(OC3CCCC3)cc2)c1,516.16639,[M-H]-,20.0,test,O=C(O)CCc1cc(C(=O)c2ccc(OC3CCCC3)cc2O)ccc1OCc1ccc2c(=O)[nH]oc2c1 +553296,O=C(O)CCc1c(OCc2cc3c(cc2)c(=O)[nH]o3)ccc(C(=O)c2c(O)cc(OC3CCCC3)cc2)c1,516.16639,[M-H]-,60.0,test,O=C(O)CCc1cc(C(=O)c2ccc(OC3CCCC3)cc2O)ccc1OCc1ccc2c(=O)[nH]oc2c1 +553297,O=C(O)CCc1c(OCc2cc3c(cc2)c(=O)[nH]o3)ccc(C(=O)c2c(O)cc(OC3CCCC3)cc2)c1,516.16639,[M-H]-,30.0,test,O=C(O)CCc1cc(C(=O)c2ccc(OC3CCCC3)cc2O)ccc1OCc1ccc2c(=O)[nH]oc2c1 +553298,O=C(O)CCc1c(OCc2cc3c(cc2)c(=O)[nH]o3)ccc(C(=O)c2c(O)cc(OC3CCCC3)cc2)c1,516.16639,[M-H]-,20.0,test,O=C(O)CCc1cc(C(=O)c2ccc(OC3CCCC3)cc2O)ccc1OCc1ccc2c(=O)[nH]oc2c1 +553299,O=C(O)CCc1c(OCc2cc3c(cc2)c(=O)[nH]o3)ccc(C(=O)c2c(O)cc(OC3CCCC3)cc2)c1,518.18094,[M+H]+,20.0,test,O=C(O)CCc1cc(C(=O)c2ccc(OC3CCCC3)cc2O)ccc1OCc1ccc2c(=O)[nH]oc2c1 +553300,O=C(O)CCc1c(OCc2cc3c(cc2)c(=O)[nH]o3)ccc(C(=O)c2c(O)cc(OC3CCCC3)cc2)c1,518.18094,[M+H]+,20.0,test,O=C(O)CCc1cc(C(=O)c2ccc(OC3CCCC3)cc2O)ccc1OCc1ccc2c(=O)[nH]oc2c1 +553301,O=C(O)CCc1c(OCc2cc3c(cc2)c(=O)[nH]o3)ccc(C(=O)c2c(O)cc(OC3CCCC3)cc2)c1,518.18094,[M+H]+,60.0,test,O=C(O)CCc1cc(C(=O)c2ccc(OC3CCCC3)cc2O)ccc1OCc1ccc2c(=O)[nH]oc2c1 +553302,O=C(O)CCc1c(OCc2cc3c(cc2)c(=O)[nH]o3)ccc(C(=O)c2c(O)cc(OC3CCCC3)cc2)c1,518.18094,[M+H]+,30.0,test,O=C(O)CCc1cc(C(=O)c2ccc(OC3CCCC3)cc2O)ccc1OCc1ccc2c(=O)[nH]oc2c1 +553303,O=C(O)CCc1c(OCc2cc3c(cc2)c(=O)[nH]o3)ccc(C(=O)c2c(O)cc(OC3CCCC3)cc2)c1,518.18094,[M+H]+,20.0,test,O=C(O)CCc1cc(C(=O)c2ccc(OC3CCCC3)cc2O)ccc1OCc1ccc2c(=O)[nH]oc2c1 +553304,O=C(O)CCc1c(OCc2cc3c(cc2)c(=O)[nH]o3)ccc(C(=O)c2c(O)cc(OC3CCCC3)cc2)c1,518.18094,[M+H]+,60.0,test,O=C(O)CCc1cc(C(=O)c2ccc(OC3CCCC3)cc2O)ccc1OCc1ccc2c(=O)[nH]oc2c1 +553305,O=C(O)CCc1c(OCc2cc3c(cc2)c(=O)[nH]o3)ccc(C(=O)c2c(O)cc(OC3CCCC3)cc2)c1,518.18094,[M+H]+,30.0,test,O=C(O)CCc1cc(C(=O)c2ccc(OC3CCCC3)cc2O)ccc1OCc1ccc2c(=O)[nH]oc2c1 +553306,O=C(O)CCc1c(OCc2cc3c(cc2)c(=O)[nH]o3)ccc(C(=O)c2c(O)cc(OC3CCCC3)cc2)c1,518.18094,[M+H]+,20.0,test,O=C(O)CCc1cc(C(=O)c2ccc(OC3CCCC3)cc2O)ccc1OCc1ccc2c(=O)[nH]oc2c1 +553307,Cc1c(-c2cc3cnc(NCCN4CCOCC4)nc3cc2)cc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1,534.21223,[M-H]-,20.0,test,Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1ccc2nc(NCCN3CCOCC3)ncc2c1 +553308,Cc1c(-c2cc3cnc(NCCN4CCOCC4)nc3cc2)cc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1,534.21223,[M-H]-,20.0,test,Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1ccc2nc(NCCN3CCOCC3)ncc2c1 +553309,Cc1c(-c2cc3cnc(NCCN4CCOCC4)nc3cc2)cc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1,534.21223,[M-H]-,60.0,test,Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1ccc2nc(NCCN3CCOCC3)ncc2c1 +553310,Cc1c(-c2cc3cnc(NCCN4CCOCC4)nc3cc2)cc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1,534.21223,[M-H]-,20.0,test,Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1ccc2nc(NCCN3CCOCC3)ncc2c1 +553311,Cc1c(-c2cc3cnc(NCCN4CCOCC4)nc3cc2)cc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1,534.21223,[M-H]-,60.0,test,Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1ccc2nc(NCCN3CCOCC3)ncc2c1 +553312,Cc1c(-c2cc3cnc(NCCN4CCOCC4)nc3cc2)cc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1,580.21771,[M+FA]-,20.0,test,Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1ccc2nc(NCCN3CCOCC3)ncc2c1 +553313,Cc1c(-c2cc3cnc(NCCN4CCOCC4)nc3cc2)cc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1,580.21771,[M+FA]-,20.0,test,Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1ccc2nc(NCCN3CCOCC3)ncc2c1 +553314,Cc1c(-c2cc3cnc(NCCN4CCOCC4)nc3cc2)cc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1,580.21771,[M+FA]-,60.0,test,Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1ccc2nc(NCCN3CCOCC3)ncc2c1 +553315,Cc1c(-c2cc3cnc(NCCN4CCOCC4)nc3cc2)cc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1,536.22679,[M+H]+,20.0,test,Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1ccc2nc(NCCN3CCOCC3)ncc2c1 +553316,Cc1c(-c2cc3cnc(NCCN4CCOCC4)nc3cc2)cc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1,536.22679,[M+H]+,20.0,test,Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1ccc2nc(NCCN3CCOCC3)ncc2c1 +553317,Cc1c(-c2cc3cnc(NCCN4CCOCC4)nc3cc2)cc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1,536.22679,[M+H]+,60.0,test,Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1ccc2nc(NCCN3CCOCC3)ncc2c1 +553318,Cc1c(-c2cc3cnc(NCCN4CCOCC4)nc3cc2)cc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1,536.22679,[M+H]+,20.0,test,Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1ccc2nc(NCCN3CCOCC3)ncc2c1 +553319,Cc1c(-c2cc3cnc(NCCN4CCOCC4)nc3cc2)cc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1,536.22679,[M+H]+,45.0,test,Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1ccc2nc(NCCN3CCOCC3)ncc2c1 +553320,Cc1c(-c2cc3cnc(NCCN4CCOCC4)nc3cc2)cc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1,536.22679,[M+H]+,60.0,test,Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1ccc2nc(NCCN3CCOCC3)ncc2c1 +553321,Cc1c(-c2cc3cnc(NCCN4CCOCC4)nc3cc2)cc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1,536.22679,[M+H]+,20.0,test,Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1ccc2nc(NCCN3CCOCC3)ncc2c1 +553322,Cc1c(-c2cc3cnc(NCCN4CCOCC4)nc3cc2)cc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1,536.22679,[M+H]+,45.0,test,Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1ccc2nc(NCCN3CCOCC3)ncc2c1 +553323,COc1cccc(N2CCN(C3=Nc4c(cccc4F)[C@H](CC(=O)O)N3c3c(OC)ccc(C(F)(F)F)c3)CC2)c1,571.19739,[M-H]-,20.0,test,COc1cccc(N2CCN(C3=Nc4c(F)cccc4[C@H](CC(=O)O)N3c3cc(C(F)(F)F)ccc3OC)CC2)c1 +553324,COc1cccc(N2CCN(C3=Nc4c(cccc4F)[C@H](CC(=O)O)N3c3c(OC)ccc(C(F)(F)F)c3)CC2)c1,571.19739,[M-H]-,20.0,test,COc1cccc(N2CCN(C3=Nc4c(F)cccc4[C@H](CC(=O)O)N3c3cc(C(F)(F)F)ccc3OC)CC2)c1 +553325,COc1cccc(N2CCN(C3=Nc4c(cccc4F)[C@H](CC(=O)O)N3c3c(OC)ccc(C(F)(F)F)c3)CC2)c1,571.19739,[M-H]-,60.0,test,COc1cccc(N2CCN(C3=Nc4c(F)cccc4[C@H](CC(=O)O)N3c3cc(C(F)(F)F)ccc3OC)CC2)c1 +553326,COc1cccc(N2CCN(C3=Nc4c(cccc4F)[C@H](CC(=O)O)N3c3c(OC)ccc(C(F)(F)F)c3)CC2)c1,571.19739,[M-H]-,30.0,test,COc1cccc(N2CCN(C3=Nc4c(F)cccc4[C@H](CC(=O)O)N3c3cc(C(F)(F)F)ccc3OC)CC2)c1 +553327,COc1cccc(N2CCN(C3=Nc4c(cccc4F)[C@H](CC(=O)O)N3c3c(OC)ccc(C(F)(F)F)c3)CC2)c1,571.19739,[M-H]-,20.0,test,COc1cccc(N2CCN(C3=Nc4c(F)cccc4[C@H](CC(=O)O)N3c3cc(C(F)(F)F)ccc3OC)CC2)c1 +553328,COc1cccc(N2CCN(C3=Nc4c(cccc4F)[C@H](CC(=O)O)N3c3c(OC)ccc(C(F)(F)F)c3)CC2)c1,571.19739,[M-H]-,60.0,test,COc1cccc(N2CCN(C3=Nc4c(F)cccc4[C@H](CC(=O)O)N3c3cc(C(F)(F)F)ccc3OC)CC2)c1 +553329,COc1cccc(N2CCN(C3=Nc4c(cccc4F)[C@H](CC(=O)O)N3c3c(OC)ccc(C(F)(F)F)c3)CC2)c1,571.19739,[M-H]-,20.0,test,COc1cccc(N2CCN(C3=Nc4c(F)cccc4[C@H](CC(=O)O)N3c3cc(C(F)(F)F)ccc3OC)CC2)c1 +553330,COc1cccc(N2CCN(C3=Nc4c(cccc4F)[C@H](CC(=O)O)N3c3c(OC)ccc(C(F)(F)F)c3)CC2)c1,573.21194,[M+H]+,20.0,test,COc1cccc(N2CCN(C3=Nc4c(F)cccc4[C@H](CC(=O)O)N3c3cc(C(F)(F)F)ccc3OC)CC2)c1 +553331,COc1cccc(N2CCN(C3=Nc4c(cccc4F)[C@H](CC(=O)O)N3c3c(OC)ccc(C(F)(F)F)c3)CC2)c1,573.21194,[M+H]+,20.0,test,COc1cccc(N2CCN(C3=Nc4c(F)cccc4[C@H](CC(=O)O)N3c3cc(C(F)(F)F)ccc3OC)CC2)c1 +553332,COc1cccc(N2CCN(C3=Nc4c(cccc4F)[C@H](CC(=O)O)N3c3c(OC)ccc(C(F)(F)F)c3)CC2)c1,573.21194,[M+H]+,60.0,test,COc1cccc(N2CCN(C3=Nc4c(F)cccc4[C@H](CC(=O)O)N3c3cc(C(F)(F)F)ccc3OC)CC2)c1 +553333,COc1cccc(N2CCN(C3=Nc4c(cccc4F)[C@H](CC(=O)O)N3c3c(OC)ccc(C(F)(F)F)c3)CC2)c1,573.21194,[M+H]+,45.0,test,COc1cccc(N2CCN(C3=Nc4c(F)cccc4[C@H](CC(=O)O)N3c3cc(C(F)(F)F)ccc3OC)CC2)c1 +553334,COc1cccc(N2CCN(C3=Nc4c(cccc4F)[C@H](CC(=O)O)N3c3c(OC)ccc(C(F)(F)F)c3)CC2)c1,573.21194,[M+H]+,60.0,test,COc1cccc(N2CCN(C3=Nc4c(F)cccc4[C@H](CC(=O)O)N3c3cc(C(F)(F)F)ccc3OC)CC2)c1 +553335,COc1cccc(N2CCN(C3=Nc4c(cccc4F)[C@H](CC(=O)O)N3c3c(OC)ccc(C(F)(F)F)c3)CC2)c1,573.21194,[M+H]+,45.0,test,COc1cccc(N2CCN(C3=Nc4c(F)cccc4[C@H](CC(=O)O)N3c3cc(C(F)(F)F)ccc3OC)CC2)c1 +553336,COc1cccc(N2CCN(C3=Nc4c(cccc4F)[C@H](CC(=O)O)N3c3c(OC)ccc(C(F)(F)F)c3)CC2)c1,571.19739,[M-H]-,20.0,test,COc1cccc(N2CCN(C3=Nc4c(F)cccc4[C@H](CC(=O)O)N3c3cc(C(F)(F)F)ccc3OC)CC2)c1 +553337,COc1cccc(N2CCN(C3=Nc4c(cccc4F)[C@H](CC(=O)O)N3c3c(OC)ccc(C(F)(F)F)c3)CC2)c1,571.19739,[M-H]-,20.0,test,COc1cccc(N2CCN(C3=Nc4c(F)cccc4[C@H](CC(=O)O)N3c3cc(C(F)(F)F)ccc3OC)CC2)c1 +553338,COc1cccc(N2CCN(C3=Nc4c(cccc4F)[C@H](CC(=O)O)N3c3c(OC)ccc(C(F)(F)F)c3)CC2)c1,571.19739,[M-H]-,60.0,test,COc1cccc(N2CCN(C3=Nc4c(F)cccc4[C@H](CC(=O)O)N3c3cc(C(F)(F)F)ccc3OC)CC2)c1 +553339,COc1cccc(N2CCN(C3=Nc4c(cccc4F)[C@H](CC(=O)O)N3c3c(OC)ccc(C(F)(F)F)c3)CC2)c1,571.19739,[M-H]-,30.0,test,COc1cccc(N2CCN(C3=Nc4c(F)cccc4[C@H](CC(=O)O)N3c3cc(C(F)(F)F)ccc3OC)CC2)c1 +553340,COc1cccc(N2CCN(C3=Nc4c(cccc4F)[C@H](CC(=O)O)N3c3c(OC)ccc(C(F)(F)F)c3)CC2)c1,571.19739,[M-H]-,20.0,test,COc1cccc(N2CCN(C3=Nc4c(F)cccc4[C@H](CC(=O)O)N3c3cc(C(F)(F)F)ccc3OC)CC2)c1 +553341,COc1cccc(N2CCN(C3=Nc4c(cccc4F)[C@H](CC(=O)O)N3c3c(OC)ccc(C(F)(F)F)c3)CC2)c1,571.19739,[M-H]-,60.0,test,COc1cccc(N2CCN(C3=Nc4c(F)cccc4[C@H](CC(=O)O)N3c3cc(C(F)(F)F)ccc3OC)CC2)c1 +553342,COc1cccc(N2CCN(C3=Nc4c(cccc4F)[C@H](CC(=O)O)N3c3c(OC)ccc(C(F)(F)F)c3)CC2)c1,571.19739,[M-H]-,30.0,test,COc1cccc(N2CCN(C3=Nc4c(F)cccc4[C@H](CC(=O)O)N3c3cc(C(F)(F)F)ccc3OC)CC2)c1 +553343,COc1cccc(N2CCN(C3=Nc4c(cccc4F)[C@H](CC(=O)O)N3c3c(OC)ccc(C(F)(F)F)c3)CC2)c1,571.19739,[M-H]-,20.0,test,COc1cccc(N2CCN(C3=Nc4c(F)cccc4[C@H](CC(=O)O)N3c3cc(C(F)(F)F)ccc3OC)CC2)c1 +553344,COc1cccc(N2CCN(C3=Nc4c(cccc4F)[C@H](CC(=O)O)N3c3c(OC)ccc(C(F)(F)F)c3)CC2)c1,607.17407,[M+Cl]-,20.0,test,COc1cccc(N2CCN(C3=Nc4c(F)cccc4[C@H](CC(=O)O)N3c3cc(C(F)(F)F)ccc3OC)CC2)c1 +553345,COc1cccc(N2CCN(C3=Nc4c(cccc4F)[C@H](CC(=O)O)N3c3c(OC)ccc(C(F)(F)F)c3)CC2)c1,607.17407,[M+Cl]-,20.0,test,COc1cccc(N2CCN(C3=Nc4c(F)cccc4[C@H](CC(=O)O)N3c3cc(C(F)(F)F)ccc3OC)CC2)c1 +553346,COc1cccc(N2CCN(C3=Nc4c(cccc4F)[C@H](CC(=O)O)N3c3c(OC)ccc(C(F)(F)F)c3)CC2)c1,607.17407,[M+Cl]-,60.0,test,COc1cccc(N2CCN(C3=Nc4c(F)cccc4[C@H](CC(=O)O)N3c3cc(C(F)(F)F)ccc3OC)CC2)c1 +553347,COc1cccc(N2CCN(C3=Nc4c(cccc4F)[C@H](CC(=O)O)N3c3c(OC)ccc(C(F)(F)F)c3)CC2)c1,607.17407,[M+Cl]-,15.0,test,COc1cccc(N2CCN(C3=Nc4c(F)cccc4[C@H](CC(=O)O)N3c3cc(C(F)(F)F)ccc3OC)CC2)c1 +553348,COc1cccc(N2CCN(C3=Nc4c(cccc4F)[C@H](CC(=O)O)N3c3c(OC)ccc(C(F)(F)F)c3)CC2)c1,607.17407,[M+Cl]-,20.0,test,COc1cccc(N2CCN(C3=Nc4c(F)cccc4[C@H](CC(=O)O)N3c3cc(C(F)(F)F)ccc3OC)CC2)c1 +553349,COc1cccc(N2CCN(C3=Nc4c(cccc4F)[C@H](CC(=O)O)N3c3c(OC)ccc(C(F)(F)F)c3)CC2)c1,617.20287,[M+FA]-,20.0,test,COc1cccc(N2CCN(C3=Nc4c(F)cccc4[C@H](CC(=O)O)N3c3cc(C(F)(F)F)ccc3OC)CC2)c1 +553350,COc1cccc(N2CCN(C3=Nc4c(cccc4F)[C@H](CC(=O)O)N3c3c(OC)ccc(C(F)(F)F)c3)CC2)c1,617.20287,[M+FA]-,20.0,test,COc1cccc(N2CCN(C3=Nc4c(F)cccc4[C@H](CC(=O)O)N3c3cc(C(F)(F)F)ccc3OC)CC2)c1 +553351,COc1cccc(N2CCN(C3=Nc4c(cccc4F)[C@H](CC(=O)O)N3c3c(OC)ccc(C(F)(F)F)c3)CC2)c1,617.20287,[M+FA]-,60.0,test,COc1cccc(N2CCN(C3=Nc4c(F)cccc4[C@H](CC(=O)O)N3c3cc(C(F)(F)F)ccc3OC)CC2)c1 +553352,COc1cccc(N2CCN(C3=Nc4c(cccc4F)[C@H](CC(=O)O)N3c3c(OC)ccc(C(F)(F)F)c3)CC2)c1,617.20287,[M+FA]-,15.0,test,COc1cccc(N2CCN(C3=Nc4c(F)cccc4[C@H](CC(=O)O)N3c3cc(C(F)(F)F)ccc3OC)CC2)c1 +553353,COc1cccc(N2CCN(C3=Nc4c(cccc4F)[C@H](CC(=O)O)N3c3c(OC)ccc(C(F)(F)F)c3)CC2)c1,617.20287,[M+FA]-,20.0,test,COc1cccc(N2CCN(C3=Nc4c(F)cccc4[C@H](CC(=O)O)N3c3cc(C(F)(F)F)ccc3OC)CC2)c1 +553354,COc1cccc(N2CCN(C3=Nc4c(cccc4F)[C@H](CC(=O)O)N3c3c(OC)ccc(C(F)(F)F)c3)CC2)c1,573.21194,[M+H]+,20.0,test,COc1cccc(N2CCN(C3=Nc4c(F)cccc4[C@H](CC(=O)O)N3c3cc(C(F)(F)F)ccc3OC)CC2)c1 +553355,COc1cccc(N2CCN(C3=Nc4c(cccc4F)[C@H](CC(=O)O)N3c3c(OC)ccc(C(F)(F)F)c3)CC2)c1,573.21194,[M+H]+,20.0,test,COc1cccc(N2CCN(C3=Nc4c(F)cccc4[C@H](CC(=O)O)N3c3cc(C(F)(F)F)ccc3OC)CC2)c1 +553356,COc1cccc(N2CCN(C3=Nc4c(cccc4F)[C@H](CC(=O)O)N3c3c(OC)ccc(C(F)(F)F)c3)CC2)c1,573.21194,[M+H]+,60.0,test,COc1cccc(N2CCN(C3=Nc4c(F)cccc4[C@H](CC(=O)O)N3c3cc(C(F)(F)F)ccc3OC)CC2)c1 +553357,COc1cccc(N2CCN(C3=Nc4c(cccc4F)[C@H](CC(=O)O)N3c3c(OC)ccc(C(F)(F)F)c3)CC2)c1,573.21194,[M+H]+,20.0,test,COc1cccc(N2CCN(C3=Nc4c(F)cccc4[C@H](CC(=O)O)N3c3cc(C(F)(F)F)ccc3OC)CC2)c1 +553358,COc1cccc(N2CCN(C3=Nc4c(cccc4F)[C@H](CC(=O)O)N3c3c(OC)ccc(C(F)(F)F)c3)CC2)c1,573.21194,[M+H]+,45.0,test,COc1cccc(N2CCN(C3=Nc4c(F)cccc4[C@H](CC(=O)O)N3c3cc(C(F)(F)F)ccc3OC)CC2)c1 +553359,COc1cccc(N2CCN(C3=Nc4c(cccc4F)[C@H](CC(=O)O)N3c3c(OC)ccc(C(F)(F)F)c3)CC2)c1,573.21194,[M+H]+,60.0,test,COc1cccc(N2CCN(C3=Nc4c(F)cccc4[C@H](CC(=O)O)N3c3cc(C(F)(F)F)ccc3OC)CC2)c1 +553360,COc1cccc(N2CCN(C3=Nc4c(cccc4F)[C@H](CC(=O)O)N3c3c(OC)ccc(C(F)(F)F)c3)CC2)c1,573.21194,[M+H]+,20.0,test,COc1cccc(N2CCN(C3=Nc4c(F)cccc4[C@H](CC(=O)O)N3c3cc(C(F)(F)F)ccc3OC)CC2)c1 +553361,COc1cccc(N2CCN(C3=Nc4c(cccc4F)[C@H](CC(=O)O)N3c3c(OC)ccc(C(F)(F)F)c3)CC2)c1,573.21194,[M+H]+,45.0,test,COc1cccc(N2CCN(C3=Nc4c(F)cccc4[C@H](CC(=O)O)N3c3cc(C(F)(F)F)ccc3OC)CC2)c1 +553362,CN(CC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)NO)cc1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F,660.13638,[M+Cl]-,20.0,test,CN(CC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)NO)cc1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F +553363,CN(CC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)NO)cc1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F,660.13638,[M+Cl]-,20.0,test,CN(CC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)NO)cc1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F +553364,CN(CC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)NO)cc1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F,660.13638,[M+Cl]-,60.0,test,CN(CC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)NO)cc1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F +553365,CN(CC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)NO)cc1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F,660.13638,[M+Cl]-,15.0,test,CN(CC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)NO)cc1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F +553366,CN(CC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)NO)cc1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F,660.13638,[M+Cl]-,20.0,test,CN(CC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)NO)cc1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F +553367,CN(CC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)NO)cc1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F,626.17426,[M+H]+,20.0,test,CN(CC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)NO)cc1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F +553368,CN(CC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)NO)cc1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F,626.17426,[M+H]+,20.0,test,CN(CC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)NO)cc1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F +553369,CN(CC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)NO)cc1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F,626.17426,[M+H]+,60.0,test,CN(CC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)NO)cc1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F +553370,CN(CC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)NO)cc1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F,626.17426,[M+H]+,30.0,test,CN(CC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)NO)cc1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F +553371,CN(CC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)NO)cc1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F,626.17426,[M+H]+,20.0,test,CN(CC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)NO)cc1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F +553372,CN(CC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)NO)cc1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F,626.17426,[M+H]+,60.0,test,CN(CC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)NO)cc1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F +553373,CN(CC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)NO)cc1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F,626.17426,[M+H]+,30.0,test,CN(CC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)NO)cc1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F +553374,CN(CC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)NO)cc1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F,626.17426,[M+H]+,20.0,test,CN(CC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)NO)cc1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F +553375,CCOc1ccc2c(c1)c(=O)c(C(=O)c1ccc(CC)cc1)cn2CC(=O)Nc1ccccc1OC,483.19255,[M-H]-,20.0,test,CCOc1ccc2c(c1)c(=O)c(C(=O)c1ccc(CC)cc1)cn2CC(=O)Nc1ccccc1OC +553376,CCOc1ccc2c(c1)c(=O)c(C(=O)c1ccc(CC)cc1)cn2CC(=O)Nc1ccccc1OC,483.19255,[M-H]-,20.0,test,CCOc1ccc2c(c1)c(=O)c(C(=O)c1ccc(CC)cc1)cn2CC(=O)Nc1ccccc1OC +553377,CCOc1ccc2c(c1)c(=O)c(C(=O)c1ccc(CC)cc1)cn2CC(=O)Nc1ccccc1OC,483.19255,[M-H]-,60.0,test,CCOc1ccc2c(c1)c(=O)c(C(=O)c1ccc(CC)cc1)cn2CC(=O)Nc1ccccc1OC +553378,CCOc1ccc2c(c1)c(=O)c(C(=O)c1ccc(CC)cc1)cn2CC(=O)Nc1ccccc1OC,483.19255,[M-H]-,30.0,test,CCOc1ccc2c(c1)c(=O)c(C(=O)c1ccc(CC)cc1)cn2CC(=O)Nc1ccccc1OC +553379,CCOc1ccc2c(c1)c(=O)c(C(=O)c1ccc(CC)cc1)cn2CC(=O)Nc1ccccc1OC,483.19255,[M-H]-,20.0,test,CCOc1ccc2c(c1)c(=O)c(C(=O)c1ccc(CC)cc1)cn2CC(=O)Nc1ccccc1OC +553380,CCOc1ccc2c(c1)c(=O)c(C(=O)c1ccc(CC)cc1)cn2CC(=O)Nc1ccccc1OC,483.19255,[M-H]-,60.0,test,CCOc1ccc2c(c1)c(=O)c(C(=O)c1ccc(CC)cc1)cn2CC(=O)Nc1ccccc1OC +553381,CCOc1ccc2c(c1)c(=O)c(C(=O)c1ccc(CC)cc1)cn2CC(=O)Nc1ccccc1OC,483.19255,[M-H]-,30.0,test,CCOc1ccc2c(c1)c(=O)c(C(=O)c1ccc(CC)cc1)cn2CC(=O)Nc1ccccc1OC +553382,CCOc1ccc2c(c1)c(=O)c(C(=O)c1ccc(CC)cc1)cn2CC(=O)Nc1ccccc1OC,483.19255,[M-H]-,20.0,test,CCOc1ccc2c(c1)c(=O)c(C(=O)c1ccc(CC)cc1)cn2CC(=O)Nc1ccccc1OC +553383,CCOc1ccc2c(c1)c(=O)c(C(=O)c1ccc(CC)cc1)cn2CC(=O)Nc1ccccc1OC,485.2071,[M+H]+,20.0,test,CCOc1ccc2c(c1)c(=O)c(C(=O)c1ccc(CC)cc1)cn2CC(=O)Nc1ccccc1OC +553384,CCOc1ccc2c(c1)c(=O)c(C(=O)c1ccc(CC)cc1)cn2CC(=O)Nc1ccccc1OC,485.2071,[M+H]+,20.0,test,CCOc1ccc2c(c1)c(=O)c(C(=O)c1ccc(CC)cc1)cn2CC(=O)Nc1ccccc1OC +553385,CCOc1ccc2c(c1)c(=O)c(C(=O)c1ccc(CC)cc1)cn2CC(=O)Nc1ccccc1OC,485.2071,[M+H]+,45.0,test,CCOc1ccc2c(c1)c(=O)c(C(=O)c1ccc(CC)cc1)cn2CC(=O)Nc1ccccc1OC +553386,CCOc1ccc2c(c1)c(=O)c(C(=O)c1ccc(CC)cc1)cn2CC(=O)Nc1ccccc1OC,485.2071,[M+H]+,60.0,test,CCOc1ccc2c(c1)c(=O)c(C(=O)c1ccc(CC)cc1)cn2CC(=O)Nc1ccccc1OC +553387,CCOc1ccc2c(c1)c(=O)c(C(=O)c1ccc(CC)cc1)cn2CC(=O)Nc1ccccc1OC,485.2071,[M+H]+,20.0,test,CCOc1ccc2c(c1)c(=O)c(C(=O)c1ccc(CC)cc1)cn2CC(=O)Nc1ccccc1OC +553388,CCOc1ccc2c(c1)c(=O)c(C(=O)c1ccc(CC)cc1)cn2CC(=O)Nc1ccccc1OC,485.2071,[M+H]+,60.0,test,CCOc1ccc2c(c1)c(=O)c(C(=O)c1ccc(CC)cc1)cn2CC(=O)Nc1ccccc1OC +553389,CCOc1ccc2c(c1)c(=O)c(C(=O)c1ccc(CC)cc1)cn2CC(=O)Nc1ccccc1OC,485.2071,[M+H]+,45.0,test,CCOc1ccc2c(c1)c(=O)c(C(=O)c1ccc(CC)cc1)cn2CC(=O)Nc1ccccc1OC +553390,CCOc1ccc2c(c1)c(=O)c(C(=O)c1ccc(CC)cc1)cn2CC(=O)Nc1ccccc1OC,485.2071,[M+H]+,20.0,test,CCOc1ccc2c(c1)c(=O)c(C(=O)c1ccc(CC)cc1)cn2CC(=O)Nc1ccccc1OC +553391,COc1c(OC)cc(C2C(C(=O)NCCc3c[nH]c4ccccc34)c3ccccc3C(=O)N2C)cc1,482.20853,[M-H]-,20.0,test,COc1ccc(C2C(C(=O)NCCc3c[nH]c4ccccc34)c3ccccc3C(=O)N2C)cc1OC +553392,COc1c(OC)cc(C2C(C(=O)NCCc3c[nH]c4ccccc34)c3ccccc3C(=O)N2C)cc1,482.20853,[M-H]-,20.0,test,COc1ccc(C2C(C(=O)NCCc3c[nH]c4ccccc34)c3ccccc3C(=O)N2C)cc1OC +553393,COc1c(OC)cc(C2C(C(=O)NCCc3c[nH]c4ccccc34)c3ccccc3C(=O)N2C)cc1,482.20853,[M-H]-,60.0,test,COc1ccc(C2C(C(=O)NCCc3c[nH]c4ccccc34)c3ccccc3C(=O)N2C)cc1OC +553394,COc1c(OC)cc(C2C(C(=O)NCCc3c[nH]c4ccccc34)c3ccccc3C(=O)N2C)cc1,482.20853,[M-H]-,30.0,test,COc1ccc(C2C(C(=O)NCCc3c[nH]c4ccccc34)c3ccccc3C(=O)N2C)cc1OC +553395,COc1c(OC)cc(C2C(C(=O)NCCc3c[nH]c4ccccc34)c3ccccc3C(=O)N2C)cc1,482.20853,[M-H]-,20.0,test,COc1ccc(C2C(C(=O)NCCc3c[nH]c4ccccc34)c3ccccc3C(=O)N2C)cc1OC +553396,COc1c(OC)cc(C2C(C(=O)NCCc3c[nH]c4ccccc34)c3ccccc3C(=O)N2C)cc1,528.21401,[M+FA]-,20.0,test,COc1ccc(C2C(C(=O)NCCc3c[nH]c4ccccc34)c3ccccc3C(=O)N2C)cc1OC +553397,COc1c(OC)cc(C2C(C(=O)NCCc3c[nH]c4ccccc34)c3ccccc3C(=O)N2C)cc1,528.21401,[M+FA]-,20.0,test,COc1ccc(C2C(C(=O)NCCc3c[nH]c4ccccc34)c3ccccc3C(=O)N2C)cc1OC +553398,COc1c(OC)cc(C2C(C(=O)NCCc3c[nH]c4ccccc34)c3ccccc3C(=O)N2C)cc1,528.21401,[M+FA]-,60.0,test,COc1ccc(C2C(C(=O)NCCc3c[nH]c4ccccc34)c3ccccc3C(=O)N2C)cc1OC +553399,COc1c(OC)cc(C2C(C(=O)NCCc3c[nH]c4ccccc34)c3ccccc3C(=O)N2C)cc1,528.21401,[M+FA]-,15.0,test,COc1ccc(C2C(C(=O)NCCc3c[nH]c4ccccc34)c3ccccc3C(=O)N2C)cc1OC +553400,COc1c(OC)cc(C2C(C(=O)NCCc3c[nH]c4ccccc34)c3ccccc3C(=O)N2C)cc1,528.21401,[M+FA]-,20.0,test,COc1ccc(C2C(C(=O)NCCc3c[nH]c4ccccc34)c3ccccc3C(=O)N2C)cc1OC +553401,COc1c(OC)cc(C2C(C(=O)NCCc3c[nH]c4ccccc34)c3ccccc3C(=O)N2C)cc1,484.22308,[M+H]+,20.0,test,COc1ccc(C2C(C(=O)NCCc3c[nH]c4ccccc34)c3ccccc3C(=O)N2C)cc1OC +553402,COc1c(OC)cc(C2C(C(=O)NCCc3c[nH]c4ccccc34)c3ccccc3C(=O)N2C)cc1,484.22308,[M+H]+,20.0,test,COc1ccc(C2C(C(=O)NCCc3c[nH]c4ccccc34)c3ccccc3C(=O)N2C)cc1OC +553403,COc1c(OC)cc(C2C(C(=O)NCCc3c[nH]c4ccccc34)c3ccccc3C(=O)N2C)cc1,484.22308,[M+H]+,60.0,test,COc1ccc(C2C(C(=O)NCCc3c[nH]c4ccccc34)c3ccccc3C(=O)N2C)cc1OC +553404,COc1c(OC)cc(C2C(C(=O)NCCc3c[nH]c4ccccc34)c3ccccc3C(=O)N2C)cc1,484.22308,[M+H]+,30.0,test,COc1ccc(C2C(C(=O)NCCc3c[nH]c4ccccc34)c3ccccc3C(=O)N2C)cc1OC +553405,COc1c(OC)cc(C2C(C(=O)NCCc3c[nH]c4ccccc34)c3ccccc3C(=O)N2C)cc1,484.22308,[M+H]+,20.0,test,COc1ccc(C2C(C(=O)NCCc3c[nH]c4ccccc34)c3ccccc3C(=O)N2C)cc1OC +553406,COc1c(OC)cc(C2C(C(=O)NCCc3c[nH]c4ccccc34)c3ccccc3C(=O)N2C)cc1,484.22308,[M+H]+,60.0,test,COc1ccc(C2C(C(=O)NCCc3c[nH]c4ccccc34)c3ccccc3C(=O)N2C)cc1OC +553407,COc1c(OC)cc(C2C(C(=O)NCCc3c[nH]c4ccccc34)c3ccccc3C(=O)N2C)cc1,484.22308,[M+H]+,30.0,test,COc1ccc(C2C(C(=O)NCCc3c[nH]c4ccccc34)c3ccccc3C(=O)N2C)cc1OC +553408,COc1c(OC)cc(C2C(C(=O)NCCc3c[nH]c4ccccc34)c3ccccc3C(=O)N2C)cc1,484.22308,[M+H]+,20.0,test,COc1ccc(C2C(C(=O)NCCc3c[nH]c4ccccc34)c3ccccc3C(=O)N2C)cc1OC +553409,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)c2c(-c3cc(O)ccc3)cc(O)cc2O)OC=C2C(=O)OCC[C@H]21,585.16136,[M-H]-,20.0,test,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)c2c(O)cc(O)cc2-c2cccc(O)c2)OC=C2C(=O)OCC[C@H]21 +553410,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)c2c(-c3cc(O)ccc3)cc(O)cc2O)OC=C2C(=O)OCC[C@H]21,585.16136,[M-H]-,20.0,test,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)c2c(O)cc(O)cc2-c2cccc(O)c2)OC=C2C(=O)OCC[C@H]21 +553411,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)c2c(-c3cc(O)ccc3)cc(O)cc2O)OC=C2C(=O)OCC[C@H]21,585.16136,[M-H]-,60.0,test,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)c2c(O)cc(O)cc2-c2cccc(O)c2)OC=C2C(=O)OCC[C@H]21 +553412,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)c2c(-c3cc(O)ccc3)cc(O)cc2O)OC=C2C(=O)OCC[C@H]21,585.16136,[M-H]-,30.0,test,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)c2c(O)cc(O)cc2-c2cccc(O)c2)OC=C2C(=O)OCC[C@H]21 +553413,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)c2c(-c3cc(O)ccc3)cc(O)cc2O)OC=C2C(=O)OCC[C@H]21,585.16136,[M-H]-,20.0,test,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)c2c(O)cc(O)cc2-c2cccc(O)c2)OC=C2C(=O)OCC[C@H]21 +553414,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)c2c(-c3cc(O)ccc3)cc(O)cc2O)OC=C2C(=O)OCC[C@H]21,585.16136,[M-H]-,60.0,test,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)c2c(O)cc(O)cc2-c2cccc(O)c2)OC=C2C(=O)OCC[C@H]21 +553415,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)c2c(-c3cc(O)ccc3)cc(O)cc2O)OC=C2C(=O)OCC[C@H]21,585.16136,[M-H]-,30.0,test,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)c2c(O)cc(O)cc2-c2cccc(O)c2)OC=C2C(=O)OCC[C@H]21 +553416,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)c2c(-c3cc(O)ccc3)cc(O)cc2O)OC=C2C(=O)OCC[C@H]21,585.16136,[M-H]-,20.0,test,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)c2c(O)cc(O)cc2-c2cccc(O)c2)OC=C2C(=O)OCC[C@H]21 +553417,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)c2c(-c3cc(O)ccc3)cc(O)cc2O)OC=C2C(=O)OCC[C@H]21,621.13804,[M+Cl]-,20.0,test,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)c2c(O)cc(O)cc2-c2cccc(O)c2)OC=C2C(=O)OCC[C@H]21 +553418,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)c2c(-c3cc(O)ccc3)cc(O)cc2O)OC=C2C(=O)OCC[C@H]21,621.13804,[M+Cl]-,20.0,test,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)c2c(O)cc(O)cc2-c2cccc(O)c2)OC=C2C(=O)OCC[C@H]21 +553419,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)c2c(-c3cc(O)ccc3)cc(O)cc2O)OC=C2C(=O)OCC[C@H]21,621.13804,[M+Cl]-,60.0,test,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)c2c(O)cc(O)cc2-c2cccc(O)c2)OC=C2C(=O)OCC[C@H]21 +553420,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)c2c(-c3cc(O)ccc3)cc(O)cc2O)OC=C2C(=O)OCC[C@H]21,621.13804,[M+Cl]-,15.0,test,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)c2c(O)cc(O)cc2-c2cccc(O)c2)OC=C2C(=O)OCC[C@H]21 +553421,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)c2c(-c3cc(O)ccc3)cc(O)cc2O)OC=C2C(=O)OCC[C@H]21,621.13804,[M+Cl]-,20.0,test,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)c2c(O)cc(O)cc2-c2cccc(O)c2)OC=C2C(=O)OCC[C@H]21 +553422,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)c2c(-c3cc(O)ccc3)cc(O)cc2O)OC=C2C(=O)OCC[C@H]21,631.16684,[M+FA]-,20.0,test,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)c2c(O)cc(O)cc2-c2cccc(O)c2)OC=C2C(=O)OCC[C@H]21 +553423,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)c2c(-c3cc(O)ccc3)cc(O)cc2O)OC=C2C(=O)OCC[C@H]21,631.16684,[M+FA]-,20.0,test,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)c2c(O)cc(O)cc2-c2cccc(O)c2)OC=C2C(=O)OCC[C@H]21 +553424,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)c2c(-c3cc(O)ccc3)cc(O)cc2O)OC=C2C(=O)OCC[C@H]21,631.16684,[M+FA]-,60.0,test,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)c2c(O)cc(O)cc2-c2cccc(O)c2)OC=C2C(=O)OCC[C@H]21 +553425,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)c2c(-c3cc(O)ccc3)cc(O)cc2O)OC=C2C(=O)OCC[C@H]21,631.16684,[M+FA]-,15.0,test,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)c2c(O)cc(O)cc2-c2cccc(O)c2)OC=C2C(=O)OCC[C@H]21 +553426,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)c2c(-c3cc(O)ccc3)cc(O)cc2O)OC=C2C(=O)OCC[C@H]21,631.16684,[M+FA]-,20.0,test,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)c2c(O)cc(O)cc2-c2cccc(O)c2)OC=C2C(=O)OCC[C@H]21 +553427,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)c2c(-c3cc(O)ccc3)cc(O)cc2O)OC=C2C(=O)OCC[C@H]21,587.17592,[M+H]+,20.0,test,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)c2c(O)cc(O)cc2-c2cccc(O)c2)OC=C2C(=O)OCC[C@H]21 +553428,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)c2c(-c3cc(O)ccc3)cc(O)cc2O)OC=C2C(=O)OCC[C@H]21,587.17592,[M+H]+,20.0,test,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)c2c(O)cc(O)cc2-c2cccc(O)c2)OC=C2C(=O)OCC[C@H]21 +553429,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)c2c(-c3cc(O)ccc3)cc(O)cc2O)OC=C2C(=O)OCC[C@H]21,587.17592,[M+H]+,60.0,test,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)c2c(O)cc(O)cc2-c2cccc(O)c2)OC=C2C(=O)OCC[C@H]21 +553430,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)c2c(-c3cc(O)ccc3)cc(O)cc2O)OC=C2C(=O)OCC[C@H]21,587.17592,[M+H]+,15.0,test,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)c2c(O)cc(O)cc2-c2cccc(O)c2)OC=C2C(=O)OCC[C@H]21 +553431,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)c2c(-c3cc(O)ccc3)cc(O)cc2O)OC=C2C(=O)OCC[C@H]21,587.17592,[M+H]+,20.0,test,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)c2c(O)cc(O)cc2-c2cccc(O)c2)OC=C2C(=O)OCC[C@H]21 +553432,CCN1CCN(Cc2c(C(F)(F)F)cc(NC(=O)c3cc(Oc4c5cc(C)[nH]c5ncn4)c(C)cc3)cc2)CC1,551.23878,[M-H]-,20.0,test,CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(Oc4ncnc5[nH]c(C)cc45)c3)cc2C(F)(F)F)CC1 +553433,CCN1CCN(Cc2c(C(F)(F)F)cc(NC(=O)c3cc(Oc4c5cc(C)[nH]c5ncn4)c(C)cc3)cc2)CC1,551.23878,[M-H]-,20.0,test,CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(Oc4ncnc5[nH]c(C)cc45)c3)cc2C(F)(F)F)CC1 +553434,CCN1CCN(Cc2c(C(F)(F)F)cc(NC(=O)c3cc(Oc4c5cc(C)[nH]c5ncn4)c(C)cc3)cc2)CC1,551.23878,[M-H]-,60.0,test,CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(Oc4ncnc5[nH]c(C)cc45)c3)cc2C(F)(F)F)CC1 +553435,CCN1CCN(Cc2c(C(F)(F)F)cc(NC(=O)c3cc(Oc4c5cc(C)[nH]c5ncn4)c(C)cc3)cc2)CC1,551.23878,[M-H]-,20.0,test,CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(Oc4ncnc5[nH]c(C)cc45)c3)cc2C(F)(F)F)CC1 +553436,CCN1CCN(Cc2c(C(F)(F)F)cc(NC(=O)c3cc(Oc4c5cc(C)[nH]c5ncn4)c(C)cc3)cc2)CC1,551.23878,[M-H]-,45.0,test,CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(Oc4ncnc5[nH]c(C)cc45)c3)cc2C(F)(F)F)CC1 +553437,CCN1CCN(Cc2c(C(F)(F)F)cc(NC(=O)c3cc(Oc4c5cc(C)[nH]c5ncn4)c(C)cc3)cc2)CC1,553.25333,[M+H]+,20.0,test,CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(Oc4ncnc5[nH]c(C)cc45)c3)cc2C(F)(F)F)CC1 +553438,CCN1CCN(Cc2c(C(F)(F)F)cc(NC(=O)c3cc(Oc4c5cc(C)[nH]c5ncn4)c(C)cc3)cc2)CC1,553.25333,[M+H]+,20.0,test,CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(Oc4ncnc5[nH]c(C)cc45)c3)cc2C(F)(F)F)CC1 +553439,CCN1CCN(Cc2c(C(F)(F)F)cc(NC(=O)c3cc(Oc4c5cc(C)[nH]c5ncn4)c(C)cc3)cc2)CC1,553.25333,[M+H]+,60.0,test,CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(Oc4ncnc5[nH]c(C)cc45)c3)cc2C(F)(F)F)CC1 +553440,CCN1CCN(Cc2c(C(F)(F)F)cc(NC(=O)c3cc(Oc4c5cc(C)[nH]c5ncn4)c(C)cc3)cc2)CC1,553.25333,[M+H]+,30.0,test,CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(Oc4ncnc5[nH]c(C)cc45)c3)cc2C(F)(F)F)CC1 +553441,CCN1CCN(Cc2c(C(F)(F)F)cc(NC(=O)c3cc(Oc4c5cc(C)[nH]c5ncn4)c(C)cc3)cc2)CC1,553.25333,[M+H]+,20.0,test,CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(Oc4ncnc5[nH]c(C)cc45)c3)cc2C(F)(F)F)CC1 +553442,COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O,633.18249,[M+FA]-,20.0,test,COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O +553443,COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O,633.18249,[M+FA]-,20.0,test,COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O +553444,COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O,633.18249,[M+FA]-,60.0,test,COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O +553445,COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O,633.18249,[M+FA]-,15.0,test,COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O +553446,COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O,633.18249,[M+FA]-,20.0,test,COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O +553447,COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O,623.15369,[M+Cl]-,20.0,test,COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O +553448,COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O,623.15369,[M+Cl]-,15.0,test,COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O +553449,COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O,633.18249,[M+FA]-,20.0,test,COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O +553450,COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O,633.18249,[M+FA]-,20.0,test,COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O +553451,COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O,633.18249,[M+FA]-,60.0,test,COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O +553452,COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O,633.18249,[M+FA]-,15.0,test,COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O +553453,COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O,633.18249,[M+FA]-,20.0,test,COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O +553454,COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O,633.18249,[M+FA]-,60.0,test,COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O +553455,COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O,633.18249,[M+FA]-,15.0,test,COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O +553456,COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O,633.18249,[M+FA]-,20.0,test,COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O +553457,COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O,606.21811,[M+NH4]+,20.0,test,COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O +553458,COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O,606.21811,[M+NH4]+,20.0,test,COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O +553459,COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O,606.21811,[M+NH4]+,15.0,test,COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O +553460,COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O,606.21811,[M+NH4]+,60.0,test,COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O +553461,COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O,606.21811,[M+NH4]+,20.0,test,COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O +553462,CCn1nnc2c1nc(-c1ccc(NC(=O)Nc3ccc(C(=O)N4CCN(C)CC4)cc3)cc1)nc2N1CCOCC1,615.27974,[M+FA]-,20.0,test,CCn1nnc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccc(C(=O)N5CCN(C)CC5)cc4)cc3)nc21 +553463,CCn1nnc2c1nc(-c1ccc(NC(=O)Nc3ccc(C(=O)N4CCN(C)CC4)cc3)cc1)nc2N1CCOCC1,615.27974,[M+FA]-,20.0,test,CCn1nnc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccc(C(=O)N5CCN(C)CC5)cc4)cc3)nc21 +553464,CCn1nnc2c1nc(-c1ccc(NC(=O)Nc3ccc(C(=O)N4CCN(C)CC4)cc3)cc1)nc2N1CCOCC1,615.27974,[M+FA]-,60.0,test,CCn1nnc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccc(C(=O)N5CCN(C)CC5)cc4)cc3)nc21 +553465,CCn1nnc2c1nc(-c1ccc(NC(=O)Nc3ccc(C(=O)N4CCN(C)CC4)cc3)cc1)nc2N1CCOCC1,615.27974,[M+FA]-,15.0,test,CCn1nnc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccc(C(=O)N5CCN(C)CC5)cc4)cc3)nc21 +553466,CCn1nnc2c1nc(-c1ccc(NC(=O)Nc3ccc(C(=O)N4CCN(C)CC4)cc3)cc1)nc2N1CCOCC1,615.27974,[M+FA]-,20.0,test,CCn1nnc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccc(C(=O)N5CCN(C)CC5)cc4)cc3)nc21 +553467,CCn1nnc2c1nc(-c1ccc(NC(=O)Nc3ccc(C(=O)N4CCN(C)CC4)cc3)cc1)nc2N1CCOCC1,571.28881,[M+H]+,20.0,test,CCn1nnc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccc(C(=O)N5CCN(C)CC5)cc4)cc3)nc21 +553468,CCn1nnc2c1nc(-c1ccc(NC(=O)Nc3ccc(C(=O)N4CCN(C)CC4)cc3)cc1)nc2N1CCOCC1,571.28881,[M+H]+,20.0,test,CCn1nnc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccc(C(=O)N5CCN(C)CC5)cc4)cc3)nc21 +553469,CCn1nnc2c1nc(-c1ccc(NC(=O)Nc3ccc(C(=O)N4CCN(C)CC4)cc3)cc1)nc2N1CCOCC1,571.28881,[M+H]+,60.0,test,CCn1nnc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccc(C(=O)N5CCN(C)CC5)cc4)cc3)nc21 +553470,CCn1nnc2c1nc(-c1ccc(NC(=O)Nc3ccc(C(=O)N4CCN(C)CC4)cc3)cc1)nc2N1CCOCC1,571.28881,[M+H]+,20.0,test,CCn1nnc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccc(C(=O)N5CCN(C)CC5)cc4)cc3)nc21 +553471,CCn1nnc2c1nc(-c1ccc(NC(=O)Nc3ccc(C(=O)N4CCN(C)CC4)cc3)cc1)nc2N1CCOCC1,571.28881,[M+H]+,45.0,test,CCn1nnc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccc(C(=O)N5CCN(C)CC5)cc4)cc3)nc21 +553472,COCCN1CCN(Cc2ccc(-c3n[nH]c4c3C(=O)c3c-4cccc3NC(=O)NN3CCOCC3)cc2)CC1,544.26778,[M-H]-,20.0,test,COCCN1CCN(Cc2ccc(-c3n[nH]c4c3C(=O)c3c(NC(=O)NN5CCOCC5)cccc3-4)cc2)CC1 +553473,COCCN1CCN(Cc2ccc(-c3n[nH]c4c3C(=O)c3c-4cccc3NC(=O)NN3CCOCC3)cc2)CC1,544.26778,[M-H]-,20.0,test,COCCN1CCN(Cc2ccc(-c3n[nH]c4c3C(=O)c3c(NC(=O)NN5CCOCC5)cccc3-4)cc2)CC1 +553474,COCCN1CCN(Cc2ccc(-c3n[nH]c4c3C(=O)c3c-4cccc3NC(=O)NN3CCOCC3)cc2)CC1,544.26778,[M-H]-,60.0,test,COCCN1CCN(Cc2ccc(-c3n[nH]c4c3C(=O)c3c(NC(=O)NN5CCOCC5)cccc3-4)cc2)CC1 +553475,COCCN1CCN(Cc2ccc(-c3n[nH]c4c3C(=O)c3c-4cccc3NC(=O)NN3CCOCC3)cc2)CC1,544.26778,[M-H]-,20.0,test,COCCN1CCN(Cc2ccc(-c3n[nH]c4c3C(=O)c3c(NC(=O)NN5CCOCC5)cccc3-4)cc2)CC1 +553476,COCCN1CCN(Cc2ccc(-c3n[nH]c4c3C(=O)c3c-4cccc3NC(=O)NN3CCOCC3)cc2)CC1,544.26778,[M-H]-,45.0,test,COCCN1CCN(Cc2ccc(-c3n[nH]c4c3C(=O)c3c(NC(=O)NN5CCOCC5)cccc3-4)cc2)CC1 +553477,COCCN1CCN(Cc2ccc(-c3n[nH]c4c3C(=O)c3c-4cccc3NC(=O)NN3CCOCC3)cc2)CC1,544.26778,[M-H]-,20.0,test,COCCN1CCN(Cc2ccc(-c3n[nH]c4c3C(=O)c3c(NC(=O)NN5CCOCC5)cccc3-4)cc2)CC1 +553478,COCCN1CCN(Cc2ccc(-c3n[nH]c4c3C(=O)c3c-4cccc3NC(=O)NN3CCOCC3)cc2)CC1,544.26778,[M-H]-,20.0,test,COCCN1CCN(Cc2ccc(-c3n[nH]c4c3C(=O)c3c(NC(=O)NN5CCOCC5)cccc3-4)cc2)CC1 +553479,COCCN1CCN(Cc2ccc(-c3n[nH]c4c3C(=O)c3c-4cccc3NC(=O)NN3CCOCC3)cc2)CC1,544.26778,[M-H]-,60.0,test,COCCN1CCN(Cc2ccc(-c3n[nH]c4c3C(=O)c3c(NC(=O)NN5CCOCC5)cccc3-4)cc2)CC1 +553480,COCCN1CCN(Cc2ccc(-c3n[nH]c4c3C(=O)c3c-4cccc3NC(=O)NN3CCOCC3)cc2)CC1,544.26778,[M-H]-,20.0,test,COCCN1CCN(Cc2ccc(-c3n[nH]c4c3C(=O)c3c(NC(=O)NN5CCOCC5)cccc3-4)cc2)CC1 +553481,COCCN1CCN(Cc2ccc(-c3n[nH]c4c3C(=O)c3c-4cccc3NC(=O)NN3CCOCC3)cc2)CC1,544.26778,[M-H]-,45.0,test,COCCN1CCN(Cc2ccc(-c3n[nH]c4c3C(=O)c3c(NC(=O)NN5CCOCC5)cccc3-4)cc2)CC1 +553482,COCCN1CCN(Cc2ccc(-c3n[nH]c4c3C(=O)c3c-4cccc3NC(=O)NN3CCOCC3)cc2)CC1,546.28233,[M+H]+,20.0,test,COCCN1CCN(Cc2ccc(-c3n[nH]c4c3C(=O)c3c(NC(=O)NN5CCOCC5)cccc3-4)cc2)CC1 +553483,COCCN1CCN(Cc2ccc(-c3n[nH]c4c3C(=O)c3c-4cccc3NC(=O)NN3CCOCC3)cc2)CC1,546.28233,[M+H]+,20.0,test,COCCN1CCN(Cc2ccc(-c3n[nH]c4c3C(=O)c3c(NC(=O)NN5CCOCC5)cccc3-4)cc2)CC1 +553484,COCCN1CCN(Cc2ccc(-c3n[nH]c4c3C(=O)c3c-4cccc3NC(=O)NN3CCOCC3)cc2)CC1,546.28233,[M+H]+,60.0,test,COCCN1CCN(Cc2ccc(-c3n[nH]c4c3C(=O)c3c(NC(=O)NN5CCOCC5)cccc3-4)cc2)CC1 +553485,COCCN1CCN(Cc2ccc(-c3n[nH]c4c3C(=O)c3c-4cccc3NC(=O)NN3CCOCC3)cc2)CC1,546.28233,[M+H]+,30.0,test,COCCN1CCN(Cc2ccc(-c3n[nH]c4c3C(=O)c3c(NC(=O)NN5CCOCC5)cccc3-4)cc2)CC1 +553486,COCCN1CCN(Cc2ccc(-c3n[nH]c4c3C(=O)c3c-4cccc3NC(=O)NN3CCOCC3)cc2)CC1,546.28233,[M+H]+,20.0,test,COCCN1CCN(Cc2ccc(-c3n[nH]c4c3C(=O)c3c(NC(=O)NN5CCOCC5)cccc3-4)cc2)CC1 +553487,COCCN1CCN(Cc2ccc(-c3n[nH]c4c3C(=O)c3c-4cccc3NC(=O)NN3CCOCC3)cc2)CC1,546.28233,[M+H]+,60.0,test,COCCN1CCN(Cc2ccc(-c3n[nH]c4c3C(=O)c3c(NC(=O)NN5CCOCC5)cccc3-4)cc2)CC1 +553488,COCCN1CCN(Cc2ccc(-c3n[nH]c4c3C(=O)c3c-4cccc3NC(=O)NN3CCOCC3)cc2)CC1,546.28233,[M+H]+,30.0,test,COCCN1CCN(Cc2ccc(-c3n[nH]c4c3C(=O)c3c(NC(=O)NN5CCOCC5)cccc3-4)cc2)CC1 +553489,COCCN1CCN(Cc2ccc(-c3n[nH]c4c3C(=O)c3c-4cccc3NC(=O)NN3CCOCC3)cc2)CC1,546.28233,[M+H]+,20.0,test,COCCN1CCN(Cc2ccc(-c3n[nH]c4c3C(=O)c3c(NC(=O)NN5CCOCC5)cccc3-4)cc2)CC1 +553490,COCCN1CCN(Cc2ccc(-c3n[nH]c4c3C(=O)c3c-4cccc3NC(=O)NN3CCOCC3)cc2)CC1,546.28233,[M+H]+,20.0,test,COCCN1CCN(Cc2ccc(-c3n[nH]c4c3C(=O)c3c(NC(=O)NN5CCOCC5)cccc3-4)cc2)CC1 +553491,COCCN1CCN(Cc2ccc(-c3n[nH]c4c3C(=O)c3c-4cccc3NC(=O)NN3CCOCC3)cc2)CC1,546.28233,[M+H]+,20.0,test,COCCN1CCN(Cc2ccc(-c3n[nH]c4c3C(=O)c3c(NC(=O)NN5CCOCC5)cccc3-4)cc2)CC1 +553492,COCCN1CCN(Cc2ccc(-c3n[nH]c4c3C(=O)c3c-4cccc3NC(=O)NN3CCOCC3)cc2)CC1,546.28233,[M+H]+,60.0,test,COCCN1CCN(Cc2ccc(-c3n[nH]c4c3C(=O)c3c(NC(=O)NN5CCOCC5)cccc3-4)cc2)CC1 +553493,COCCN1CCN(Cc2ccc(-c3n[nH]c4c3C(=O)c3c-4cccc3NC(=O)NN3CCOCC3)cc2)CC1,546.28233,[M+H]+,30.0,test,COCCN1CCN(Cc2ccc(-c3n[nH]c4c3C(=O)c3c(NC(=O)NN5CCOCC5)cccc3-4)cc2)CC1 +553494,COCCN1CCN(Cc2ccc(-c3n[nH]c4c3C(=O)c3c-4cccc3NC(=O)NN3CCOCC3)cc2)CC1,546.28233,[M+H]+,20.0,test,COCCN1CCN(Cc2ccc(-c3n[nH]c4c3C(=O)c3c(NC(=O)NN5CCOCC5)cccc3-4)cc2)CC1 +553495,C=CCN(/C=C1/C(=O)O[C@H](COC)[C@@]2(C)C1=C(O)C(=O)C1=C2[C@H](OC(C)=O)C[C@]2(C)C(=O)CC[C@@H]12)CC=C,526.24354,[M+H]+,20.0,test,C=CCN(/C=C1/C(=O)O[C@H](COC)[C@@]2(C)C1=C(O)C(=O)C1=C2[C@H](OC(C)=O)C[C@]2(C)C(=O)CC[C@@H]12)CC=C +553496,C=CCN(/C=C1/C(=O)O[C@H](COC)[C@@]2(C)C1=C(O)C(=O)C1=C2[C@H](OC(C)=O)C[C@]2(C)C(=O)CC[C@@H]12)CC=C,526.24354,[M+H]+,20.0,test,C=CCN(/C=C1/C(=O)O[C@H](COC)[C@@]2(C)C1=C(O)C(=O)C1=C2[C@H](OC(C)=O)C[C@]2(C)C(=O)CC[C@@H]12)CC=C +553497,C=CCN(/C=C1/C(=O)O[C@H](COC)[C@@]2(C)C1=C(O)C(=O)C1=C2[C@H](OC(C)=O)C[C@]2(C)C(=O)CC[C@@H]12)CC=C,526.24354,[M+H]+,60.0,test,C=CCN(/C=C1/C(=O)O[C@H](COC)[C@@]2(C)C1=C(O)C(=O)C1=C2[C@H](OC(C)=O)C[C@]2(C)C(=O)CC[C@@H]12)CC=C +553498,C=CCN(/C=C1/C(=O)O[C@H](COC)[C@@]2(C)C1=C(O)C(=O)C1=C2[C@H](OC(C)=O)C[C@]2(C)C(=O)CC[C@@H]12)CC=C,526.24354,[M+H]+,30.0,test,C=CCN(/C=C1/C(=O)O[C@H](COC)[C@@]2(C)C1=C(O)C(=O)C1=C2[C@H](OC(C)=O)C[C@]2(C)C(=O)CC[C@@H]12)CC=C +553499,C=CCN(/C=C1/C(=O)O[C@H](COC)[C@@]2(C)C1=C(O)C(=O)C1=C2[C@H](OC(C)=O)C[C@]2(C)C(=O)CC[C@@H]12)CC=C,526.24354,[M+H]+,20.0,test,C=CCN(/C=C1/C(=O)O[C@H](COC)[C@@]2(C)C1=C(O)C(=O)C1=C2[C@H](OC(C)=O)C[C@]2(C)C(=O)CC[C@@H]12)CC=C +553500,CCCOc1ccc(CCc2nc3c(ccc(-c4c(C)onc4C)c3)n2CCN2CCOCC2)cc1,489.28602,[M+H]+,20.0,test,CCCOc1ccc(CCc2nc3cc(-c4c(C)noc4C)ccc3n2CCN2CCOCC2)cc1 +553501,CCCOc1ccc(CCc2nc3c(ccc(-c4c(C)onc4C)c3)n2CCN2CCOCC2)cc1,489.28602,[M+H]+,20.0,test,CCCOc1ccc(CCc2nc3cc(-c4c(C)noc4C)ccc3n2CCN2CCOCC2)cc1 +553502,CCCOc1ccc(CCc2nc3c(ccc(-c4c(C)onc4C)c3)n2CCN2CCOCC2)cc1,489.28602,[M+H]+,60.0,test,CCCOc1ccc(CCc2nc3cc(-c4c(C)noc4C)ccc3n2CCN2CCOCC2)cc1 +553503,CCCOc1ccc(CCc2nc3c(ccc(-c4c(C)onc4C)c3)n2CCN2CCOCC2)cc1,489.28602,[M+H]+,20.0,test,CCCOc1ccc(CCc2nc3cc(-c4c(C)noc4C)ccc3n2CCN2CCOCC2)cc1 +553504,CCCOc1ccc(CCc2nc3c(ccc(-c4c(C)onc4C)c3)n2CCN2CCOCC2)cc1,489.28602,[M+H]+,45.0,test,CCCOc1ccc(CCc2nc3cc(-c4c(C)noc4C)ccc3n2CCN2CCOCC2)cc1 +553505,CC1CCCN(CCCNC(=O)c2cccc(CN3C(=O)C4CCCN4C(=O)c4ccccc43)c2)C1,489.28602,[M+H]+,20.0,test,CC1CCCN(CCCNC(=O)c2cccc(CN3C(=O)C4CCCN4C(=O)c4ccccc43)c2)C1 +553506,CC1CCCN(CCCNC(=O)c2cccc(CN3C(=O)C4CCCN4C(=O)c4ccccc43)c2)C1,489.28602,[M+H]+,20.0,test,CC1CCCN(CCCNC(=O)c2cccc(CN3C(=O)C4CCCN4C(=O)c4ccccc43)c2)C1 +553507,CC1CCCN(CCCNC(=O)c2cccc(CN3C(=O)C4CCCN4C(=O)c4ccccc43)c2)C1,489.28602,[M+H]+,60.0,test,CC1CCCN(CCCNC(=O)c2cccc(CN3C(=O)C4CCCN4C(=O)c4ccccc43)c2)C1 +553508,CC1CCCN(CCCNC(=O)c2cccc(CN3C(=O)C4CCCN4C(=O)c4ccccc43)c2)C1,489.28602,[M+H]+,20.0,test,CC1CCCN(CCCNC(=O)c2cccc(CN3C(=O)C4CCCN4C(=O)c4ccccc43)c2)C1 +553509,CC1CCCN(CCCNC(=O)c2cccc(CN3C(=O)C4CCCN4C(=O)c4ccccc43)c2)C1,489.28602,[M+H]+,45.0,test,CC1CCCN(CCCNC(=O)c2cccc(CN3C(=O)C4CCCN4C(=O)c4ccccc43)c2)C1 +553510,CC1CCCN(CCCNC(=O)c2cccc(CN3C(=O)C4CCCN4C(=O)c4ccccc43)c2)C1,489.28602,[M+H]+,60.0,test,CC1CCCN(CCCNC(=O)c2cccc(CN3C(=O)C4CCCN4C(=O)c4ccccc43)c2)C1 +553511,CC1CCCN(CCCNC(=O)c2cccc(CN3C(=O)C4CCCN4C(=O)c4ccccc43)c2)C1,489.28602,[M+H]+,20.0,test,CC1CCCN(CCCNC(=O)c2cccc(CN3C(=O)C4CCCN4C(=O)c4ccccc43)c2)C1 +553512,CC1CCCN(CCCNC(=O)c2cccc(CN3C(=O)C4CCCN4C(=O)c4ccccc43)c2)C1,489.28602,[M+H]+,45.0,test,CC1CCCN(CCCNC(=O)c2cccc(CN3C(=O)C4CCCN4C(=O)c4ccccc43)c2)C1 +553513,C[C@@]1(C(=O)O)CC[C@]2(C)CC[C@]3(C)C4=CC(=O)c5c(C=O)c(O)c(O)cc5[C@]4(C)CC[C@@]3(C)[C@@H]2C1,479.24391,[M-H]-,20.0,test,C[C@@]1(C(=O)O)CC[C@]2(C)CC[C@]3(C)C4=CC(=O)c5c(cc(O)c(O)c5C=O)[C@]4(C)CC[C@@]3(C)[C@@H]2C1 +553514,C[C@@]1(C(=O)O)CC[C@]2(C)CC[C@]3(C)C4=CC(=O)c5c(C=O)c(O)c(O)cc5[C@]4(C)CC[C@@]3(C)[C@@H]2C1,479.24391,[M-H]-,20.0,test,C[C@@]1(C(=O)O)CC[C@]2(C)CC[C@]3(C)C4=CC(=O)c5c(cc(O)c(O)c5C=O)[C@]4(C)CC[C@@]3(C)[C@@H]2C1 +553515,C[C@@]1(C(=O)O)CC[C@]2(C)CC[C@]3(C)C4=CC(=O)c5c(C=O)c(O)c(O)cc5[C@]4(C)CC[C@@]3(C)[C@@H]2C1,479.24391,[M-H]-,60.0,test,C[C@@]1(C(=O)O)CC[C@]2(C)CC[C@]3(C)C4=CC(=O)c5c(cc(O)c(O)c5C=O)[C@]4(C)CC[C@@]3(C)[C@@H]2C1 +553516,C[C@@]1(C(=O)O)CC[C@]2(C)CC[C@]3(C)C4=CC(=O)c5c(C=O)c(O)c(O)cc5[C@]4(C)CC[C@@]3(C)[C@@H]2C1,479.24391,[M-H]-,20.0,test,C[C@@]1(C(=O)O)CC[C@]2(C)CC[C@]3(C)C4=CC(=O)c5c(cc(O)c(O)c5C=O)[C@]4(C)CC[C@@]3(C)[C@@H]2C1 +553517,C[C@@]1(C(=O)O)CC[C@]2(C)CC[C@]3(C)C4=CC(=O)c5c(C=O)c(O)c(O)cc5[C@]4(C)CC[C@@]3(C)[C@@H]2C1,479.24391,[M-H]-,60.0,test,C[C@@]1(C(=O)O)CC[C@]2(C)CC[C@]3(C)C4=CC(=O)c5c(cc(O)c(O)c5C=O)[C@]4(C)CC[C@@]3(C)[C@@H]2C1 +553518,C[C@@]1(C(=O)O)CC[C@]2(C)CC[C@]3(C)C4=CC(=O)c5c(C=O)c(O)c(O)cc5[C@]4(C)CC[C@@]3(C)[C@@H]2C1,481.25847,[M+H]+,20.0,test,C[C@@]1(C(=O)O)CC[C@]2(C)CC[C@]3(C)C4=CC(=O)c5c(cc(O)c(O)c5C=O)[C@]4(C)CC[C@@]3(C)[C@@H]2C1 +553519,C[C@@]1(C(=O)O)CC[C@]2(C)CC[C@]3(C)C4=CC(=O)c5c(C=O)c(O)c(O)cc5[C@]4(C)CC[C@@]3(C)[C@@H]2C1,481.25847,[M+H]+,20.0,test,C[C@@]1(C(=O)O)CC[C@]2(C)CC[C@]3(C)C4=CC(=O)c5c(cc(O)c(O)c5C=O)[C@]4(C)CC[C@@]3(C)[C@@H]2C1 +553520,C[C@@]1(C(=O)O)CC[C@]2(C)CC[C@]3(C)C4=CC(=O)c5c(C=O)c(O)c(O)cc5[C@]4(C)CC[C@@]3(C)[C@@H]2C1,481.25847,[M+H]+,60.0,test,C[C@@]1(C(=O)O)CC[C@]2(C)CC[C@]3(C)C4=CC(=O)c5c(cc(O)c(O)c5C=O)[C@]4(C)CC[C@@]3(C)[C@@H]2C1 +553521,C[C@@]1(C(=O)O)CC[C@]2(C)CC[C@]3(C)C4=CC(=O)c5c(C=O)c(O)c(O)cc5[C@]4(C)CC[C@@]3(C)[C@@H]2C1,481.25847,[M+H]+,30.0,test,C[C@@]1(C(=O)O)CC[C@]2(C)CC[C@]3(C)C4=CC(=O)c5c(cc(O)c(O)c5C=O)[C@]4(C)CC[C@@]3(C)[C@@H]2C1 +553522,C[C@@]1(C(=O)O)CC[C@]2(C)CC[C@]3(C)C4=CC(=O)c5c(C=O)c(O)c(O)cc5[C@]4(C)CC[C@@]3(C)[C@@H]2C1,481.25847,[M+H]+,20.0,test,C[C@@]1(C(=O)O)CC[C@]2(C)CC[C@]3(C)C4=CC(=O)c5c(cc(O)c(O)c5C=O)[C@]4(C)CC[C@@]3(C)[C@@H]2C1 +553523,CC(=O)O[C@@H]1CC2C(/C=C(\C)C(=O)[C@@]3(O)C[C@@H](C)[C@H](OC(=O)c4ccccc4)C3/C=C/1C)C2(C)C,525.24939,[M+FA]-,20.0,test,CC(=O)O[C@@H]1CC2C(/C=C(\C)C(=O)[C@@]3(O)C[C@@H](C)[C@H](OC(=O)c4ccccc4)C3/C=C/1C)C2(C)C +553524,CC(=O)O[C@@H]1CC2C(/C=C(\C)C(=O)[C@@]3(O)C[C@@H](C)[C@H](OC(=O)c4ccccc4)C3/C=C/1C)C2(C)C,525.24939,[M+FA]-,20.0,test,CC(=O)O[C@@H]1CC2C(/C=C(\C)C(=O)[C@@]3(O)C[C@@H](C)[C@H](OC(=O)c4ccccc4)C3/C=C/1C)C2(C)C +553525,CC(=O)O[C@@H]1CC2C(/C=C(\C)C(=O)[C@@]3(O)C[C@@H](C)[C@H](OC(=O)c4ccccc4)C3/C=C/1C)C2(C)C,481.25847,[M+H]+,20.0,test,CC(=O)O[C@@H]1CC2C(/C=C(\C)C(=O)[C@@]3(O)C[C@@H](C)[C@H](OC(=O)c4ccccc4)C3/C=C/1C)C2(C)C +553526,CC(=O)O[C@@H]1CC2C(/C=C(\C)C(=O)[C@@]3(O)C[C@@H](C)[C@H](OC(=O)c4ccccc4)C3/C=C/1C)C2(C)C,481.25847,[M+H]+,20.0,test,CC(=O)O[C@@H]1CC2C(/C=C(\C)C(=O)[C@@]3(O)C[C@@H](C)[C@H](OC(=O)c4ccccc4)C3/C=C/1C)C2(C)C +553527,CC(=O)O[C@@H]1CC2C(/C=C(\C)C(=O)[C@@]3(O)C[C@@H](C)[C@H](OC(=O)c4ccccc4)C3/C=C/1C)C2(C)C,481.25847,[M+H]+,60.0,test,CC(=O)O[C@@H]1CC2C(/C=C(\C)C(=O)[C@@]3(O)C[C@@H](C)[C@H](OC(=O)c4ccccc4)C3/C=C/1C)C2(C)C +553528,CC(=O)O[C@@H]1CC2C(/C=C(\C)C(=O)[C@@]3(O)C[C@@H](C)[C@H](OC(=O)c4ccccc4)C3/C=C/1C)C2(C)C,481.25847,[M+H]+,15.0,test,CC(=O)O[C@@H]1CC2C(/C=C(\C)C(=O)[C@@]3(O)C[C@@H](C)[C@H](OC(=O)c4ccccc4)C3/C=C/1C)C2(C)C +553529,CC(=O)O[C@@H]1CC2C(/C=C(\C)C(=O)[C@@]3(O)C[C@@H](C)[C@H](OC(=O)c4ccccc4)C3/C=C/1C)C2(C)C,481.25847,[M+H]+,20.0,test,CC(=O)O[C@@H]1CC2C(/C=C(\C)C(=O)[C@@]3(O)C[C@@H](C)[C@H](OC(=O)c4ccccc4)C3/C=C/1C)C2(C)C +553530,CC(=O)O[C@@H]1CC2C(/C=C(\C)C(=O)[C@@]3(O)C[C@@H](C)[C@H](OC(=O)c4ccccc4)C3/C=C/1C)C2(C)C,498.28501,[M+NH4]+,20.0,test,CC(=O)O[C@@H]1CC2C(/C=C(\C)C(=O)[C@@]3(O)C[C@@H](C)[C@H](OC(=O)c4ccccc4)C3/C=C/1C)C2(C)C +553531,CC(=O)O[C@@H]1CC2C(/C=C(\C)C(=O)[C@@]3(O)C[C@@H](C)[C@H](OC(=O)c4ccccc4)C3/C=C/1C)C2(C)C,498.28501,[M+NH4]+,20.0,test,CC(=O)O[C@@H]1CC2C(/C=C(\C)C(=O)[C@@]3(O)C[C@@H](C)[C@H](OC(=O)c4ccccc4)C3/C=C/1C)C2(C)C +553532,CC(=O)O[C@@H]1CC2C(/C=C(\C)C(=O)[C@@]3(O)C[C@@H](C)[C@H](OC(=O)c4ccccc4)C3/C=C/1C)C2(C)C,498.28501,[M+NH4]+,60.0,test,CC(=O)O[C@@H]1CC2C(/C=C(\C)C(=O)[C@@]3(O)C[C@@H](C)[C@H](OC(=O)c4ccccc4)C3/C=C/1C)C2(C)C +553533,CC(=O)O[C@@H]1CC2C(/C=C(\C)C(=O)[C@@]3(O)C[C@@H](C)[C@H](OC(=O)c4ccccc4)C3/C=C/1C)C2(C)C,498.28501,[M+NH4]+,15.0,test,CC(=O)O[C@@H]1CC2C(/C=C(\C)C(=O)[C@@]3(O)C[C@@H](C)[C@H](OC(=O)c4ccccc4)C3/C=C/1C)C2(C)C +553534,CC(=O)O[C@@H]1CC2C(/C=C(\C)C(=O)[C@@]3(O)C[C@@H](C)[C@H](OC(=O)c4ccccc4)C3/C=C/1C)C2(C)C,498.28501,[M+NH4]+,20.0,test,CC(=O)O[C@@H]1CC2C(/C=C(\C)C(=O)[C@@]3(O)C[C@@H](C)[C@H](OC(=O)c4ccccc4)C3/C=C/1C)C2(C)C +553535,CC(=O)O[C@@H]1CC2C(/C=C(\C)C(=O)[C@@]3(O)C[C@@H](C)[C@H](OC(=O)c4ccccc4)C3/C=C/1C)C2(C)C,503.24041,[M+Na]+,20.0,test,CC(=O)O[C@@H]1CC2C(/C=C(\C)C(=O)[C@@]3(O)C[C@@H](C)[C@H](OC(=O)c4ccccc4)C3/C=C/1C)C2(C)C +553536,CC(=O)O[C@@H]1CC2C(/C=C(\C)C(=O)[C@@]3(O)C[C@@H](C)[C@H](OC(=O)c4ccccc4)C3/C=C/1C)C2(C)C,503.24041,[M+Na]+,20.0,test,CC(=O)O[C@@H]1CC2C(/C=C(\C)C(=O)[C@@]3(O)C[C@@H](C)[C@H](OC(=O)c4ccccc4)C3/C=C/1C)C2(C)C +553537,CC(=O)O[C@@H]1CC2C(/C=C(\C)C(=O)[C@@]3(O)C[C@@H](C)[C@H](OC(=O)c4ccccc4)C3/C=C/1C)C2(C)C,503.24041,[M+Na]+,60.0,test,CC(=O)O[C@@H]1CC2C(/C=C(\C)C(=O)[C@@]3(O)C[C@@H](C)[C@H](OC(=O)c4ccccc4)C3/C=C/1C)C2(C)C +553538,CC(=O)O[C@@H]1CC2C(/C=C(\C)C(=O)[C@@]3(O)C[C@@H](C)[C@H](OC(=O)c4ccccc4)C3/C=C/1C)C2(C)C,503.24041,[M+Na]+,30.0,test,CC(=O)O[C@@H]1CC2C(/C=C(\C)C(=O)[C@@]3(O)C[C@@H](C)[C@H](OC(=O)c4ccccc4)C3/C=C/1C)C2(C)C +553539,CC(=O)O[C@@H]1CC2C(/C=C(\C)C(=O)[C@@]3(O)C[C@@H](C)[C@H](OC(=O)c4ccccc4)C3/C=C/1C)C2(C)C,503.24041,[M+Na]+,20.0,test,CC(=O)O[C@@H]1CC2C(/C=C(\C)C(=O)[C@@]3(O)C[C@@H](C)[C@H](OC(=O)c4ccccc4)C3/C=C/1C)C2(C)C +553540,C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OC)C1CC1CC(=O)CC(CCc2ccc(O)cc2)O1,623.23453,[M+FA]-,20.0,test,C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OC)C1CC1CC(=O)CC(CCc2ccc(O)cc2)O1 +553541,C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OC)C1CC1CC(=O)CC(CCc2ccc(O)cc2)O1,623.23453,[M+FA]-,20.0,test,C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OC)C1CC1CC(=O)CC(CCc2ccc(O)cc2)O1 +553542,C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OC)C1CC1CC(=O)CC(CCc2ccc(O)cc2)O1,623.23453,[M+FA]-,15.0,test,C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OC)C1CC1CC(=O)CC(CCc2ccc(O)cc2)O1 +553543,C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OC)C1CC1CC(=O)CC(CCc2ccc(O)cc2)O1,623.23453,[M+FA]-,60.0,test,C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OC)C1CC1CC(=O)CC(CCc2ccc(O)cc2)O1 +553544,C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OC)C1CC1CC(=O)CC(CCc2ccc(O)cc2)O1,623.23453,[M+FA]-,20.0,test,C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OC)C1CC1CC(=O)CC(CCc2ccc(O)cc2)O1 +553545,C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OC)C1CC1CC(=O)CC(CCc2ccc(O)cc2)O1,596.27015,[M+NH4]+,20.0,test,C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OC)C1CC1CC(=O)CC(CCc2ccc(O)cc2)O1 +553546,C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OC)C1CC1CC(=O)CC(CCc2ccc(O)cc2)O1,596.27015,[M+NH4]+,20.0,test,C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OC)C1CC1CC(=O)CC(CCc2ccc(O)cc2)O1 +553547,C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OC)C1CC1CC(=O)CC(CCc2ccc(O)cc2)O1,596.27015,[M+NH4]+,60.0,test,C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OC)C1CC1CC(=O)CC(CCc2ccc(O)cc2)O1 +553548,C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OC)C1CC1CC(=O)CC(CCc2ccc(O)cc2)O1,596.27015,[M+NH4]+,15.0,test,C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OC)C1CC1CC(=O)CC(CCc2ccc(O)cc2)O1 +553549,C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OC)C1CC1CC(=O)CC(CCc2ccc(O)cc2)O1,596.27015,[M+NH4]+,20.0,test,C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OC)C1CC1CC(=O)CC(CCc2ccc(O)cc2)O1 +553550,C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OC)C1CC1CC(=O)CC(CCc2ccc(O)cc2)O1,596.27015,[M+NH4]+,60.0,test,C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OC)C1CC1CC(=O)CC(CCc2ccc(O)cc2)O1 +553551,C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OC)C1CC1CC(=O)CC(CCc2ccc(O)cc2)O1,596.27015,[M+NH4]+,15.0,test,C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OC)C1CC1CC(=O)CC(CCc2ccc(O)cc2)O1 +553552,C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OC)C1CC1CC(=O)CC(CCc2ccc(O)cc2)O1,596.27015,[M+NH4]+,20.0,test,C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OC)C1CC1CC(=O)CC(CCc2ccc(O)cc2)O1 +553553,CN(C)c1c2C[C@H]3C[C@H]4[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C3=C(O)c2c(O)c(NC(=O)CNC(C)(C)C)c1,584.27259,[M-H]-,20.0,test,CN(C)c1cc(NC(=O)CNC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O +553554,CN(C)c1c2C[C@H]3C[C@H]4[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C3=C(O)c2c(O)c(NC(=O)CNC(C)(C)C)c1,584.27259,[M-H]-,20.0,test,CN(C)c1cc(NC(=O)CNC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O +553555,CN(C)c1c2C[C@H]3C[C@H]4[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C3=C(O)c2c(O)c(NC(=O)CNC(C)(C)C)c1,584.27259,[M-H]-,60.0,test,CN(C)c1cc(NC(=O)CNC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O +553556,CN(C)c1c2C[C@H]3C[C@H]4[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C3=C(O)c2c(O)c(NC(=O)CNC(C)(C)C)c1,584.27259,[M-H]-,30.0,test,CN(C)c1cc(NC(=O)CNC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O +553557,CN(C)c1c2C[C@H]3C[C@H]4[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C3=C(O)c2c(O)c(NC(=O)CNC(C)(C)C)c1,584.27259,[M-H]-,20.0,test,CN(C)c1cc(NC(=O)CNC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O +553558,CN(C)c1c2C[C@H]3C[C@H]4[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C3=C(O)c2c(O)c(NC(=O)CNC(C)(C)C)c1,586.28714,[M+H]+,20.0,test,CN(C)c1cc(NC(=O)CNC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O +553559,CN(C)c1c2C[C@H]3C[C@H]4[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C3=C(O)c2c(O)c(NC(=O)CNC(C)(C)C)c1,586.28714,[M+H]+,20.0,test,CN(C)c1cc(NC(=O)CNC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O +553560,CN(C)c1c2C[C@H]3C[C@H]4[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C3=C(O)c2c(O)c(NC(=O)CNC(C)(C)C)c1,586.28714,[M+H]+,60.0,test,CN(C)c1cc(NC(=O)CNC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O +553561,CN(C)c1c2C[C@H]3C[C@H]4[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C3=C(O)c2c(O)c(NC(=O)CNC(C)(C)C)c1,586.28714,[M+H]+,30.0,test,CN(C)c1cc(NC(=O)CNC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O +553562,CN(C)c1c2C[C@H]3C[C@H]4[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C3=C(O)c2c(O)c(NC(=O)CNC(C)(C)C)c1,586.28714,[M+H]+,20.0,test,CN(C)c1cc(NC(=O)CNC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O +553563,CN(C)c1c2C[C@H]3C[C@H]4[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C3=C(O)c2c(O)c(NC(=O)CNC(C)(C)C)c1,584.27259,[M-H]-,20.0,test,CN(C)c1cc(NC(=O)CNC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O +553564,CN(C)c1c2C[C@H]3C[C@H]4[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C3=C(O)c2c(O)c(NC(=O)CNC(C)(C)C)c1,584.27259,[M-H]-,20.0,test,CN(C)c1cc(NC(=O)CNC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O +553565,CN(C)c1c2C[C@H]3C[C@H]4[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C3=C(O)c2c(O)c(NC(=O)CNC(C)(C)C)c1,584.27259,[M-H]-,60.0,test,CN(C)c1cc(NC(=O)CNC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O +553566,CN(C)c1c2C[C@H]3C[C@H]4[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C3=C(O)c2c(O)c(NC(=O)CNC(C)(C)C)c1,584.27259,[M-H]-,30.0,test,CN(C)c1cc(NC(=O)CNC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O +553567,CN(C)c1c2C[C@H]3C[C@H]4[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C3=C(O)c2c(O)c(NC(=O)CNC(C)(C)C)c1,584.27259,[M-H]-,20.0,test,CN(C)c1cc(NC(=O)CNC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O +553568,CN(C)c1c2C[C@H]3C[C@H]4[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C3=C(O)c2c(O)c(NC(=O)CNC(C)(C)C)c1,586.28714,[M+H]+,20.0,test,CN(C)c1cc(NC(=O)CNC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O +553569,CN(C)c1c2C[C@H]3C[C@H]4[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C3=C(O)c2c(O)c(NC(=O)CNC(C)(C)C)c1,586.28714,[M+H]+,20.0,test,CN(C)c1cc(NC(=O)CNC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O +553570,CN(C)c1c2C[C@H]3C[C@H]4[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C3=C(O)c2c(O)c(NC(=O)CNC(C)(C)C)c1,586.28714,[M+H]+,60.0,test,CN(C)c1cc(NC(=O)CNC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O +553571,CN(C)c1c2C[C@H]3C[C@H]4[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C3=C(O)c2c(O)c(NC(=O)CNC(C)(C)C)c1,586.28714,[M+H]+,30.0,test,CN(C)c1cc(NC(=O)CNC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O +553572,CN(C)c1c2C[C@H]3C[C@H]4[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C3=C(O)c2c(O)c(NC(=O)CNC(C)(C)C)c1,586.28714,[M+H]+,20.0,test,CN(C)c1cc(NC(=O)CNC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O +553573,C=C(C(=O)OC)[C@]12O[C@@](C)(CC[C@@]3(O)/C(=C\C)C(=O)O[C@]3(C)C[C@@H]1OC(=O)C(CO)CN1CCCC1C(=O)O)CC2=O,592.23995,[M-H]-,20.0,test,C=C(C(=O)OC)[C@]12O[C@@](C)(CC[C@@]3(O)/C(=C\C)C(=O)O[C@]3(C)C[C@@H]1OC(=O)C(CO)CN1CCCC1C(=O)O)CC2=O +553574,C=C(C(=O)OC)[C@]12O[C@@](C)(CC[C@@]3(O)/C(=C\C)C(=O)O[C@]3(C)C[C@@H]1OC(=O)C(CO)CN1CCCC1C(=O)O)CC2=O,592.23995,[M-H]-,20.0,test,C=C(C(=O)OC)[C@]12O[C@@](C)(CC[C@@]3(O)/C(=C\C)C(=O)O[C@]3(C)C[C@@H]1OC(=O)C(CO)CN1CCCC1C(=O)O)CC2=O +553575,C=C(C(=O)OC)[C@]12O[C@@](C)(CC[C@@]3(O)/C(=C\C)C(=O)O[C@]3(C)C[C@@H]1OC(=O)C(CO)CN1CCCC1C(=O)O)CC2=O,592.23995,[M-H]-,60.0,test,C=C(C(=O)OC)[C@]12O[C@@](C)(CC[C@@]3(O)/C(=C\C)C(=O)O[C@]3(C)C[C@@H]1OC(=O)C(CO)CN1CCCC1C(=O)O)CC2=O +553576,C=C(C(=O)OC)[C@]12O[C@@](C)(CC[C@@]3(O)/C(=C\C)C(=O)O[C@]3(C)C[C@@H]1OC(=O)C(CO)CN1CCCC1C(=O)O)CC2=O,592.23995,[M-H]-,15.0,test,C=C(C(=O)OC)[C@]12O[C@@](C)(CC[C@@]3(O)/C(=C\C)C(=O)O[C@]3(C)C[C@@H]1OC(=O)C(CO)CN1CCCC1C(=O)O)CC2=O +553577,C=C(C(=O)OC)[C@]12O[C@@](C)(CC[C@@]3(O)/C(=C\C)C(=O)O[C@]3(C)C[C@@H]1OC(=O)C(CO)CN1CCCC1C(=O)O)CC2=O,592.23995,[M-H]-,20.0,test,C=C(C(=O)OC)[C@]12O[C@@](C)(CC[C@@]3(O)/C(=C\C)C(=O)O[C@]3(C)C[C@@H]1OC(=O)C(CO)CN1CCCC1C(=O)O)CC2=O +553578,C=C(C(=O)OC)[C@]12O[C@@](C)(CC[C@@]3(O)/C(=C\C)C(=O)O[C@]3(C)C[C@@H]1OC(=O)C(CO)CN1CCCC1C(=O)O)CC2=O,638.24543,[M+FA]-,20.0,test,C=C(C(=O)OC)[C@]12O[C@@](C)(CC[C@@]3(O)/C(=C\C)C(=O)O[C@]3(C)C[C@@H]1OC(=O)C(CO)CN1CCCC1C(=O)O)CC2=O +553579,C=C(C(=O)OC)[C@]12O[C@@](C)(CC[C@@]3(O)/C(=C\C)C(=O)O[C@]3(C)C[C@@H]1OC(=O)C(CO)CN1CCCC1C(=O)O)CC2=O,638.24543,[M+FA]-,20.0,test,C=C(C(=O)OC)[C@]12O[C@@](C)(CC[C@@]3(O)/C(=C\C)C(=O)O[C@]3(C)C[C@@H]1OC(=O)C(CO)CN1CCCC1C(=O)O)CC2=O +553580,C=C(C(=O)OC)[C@]12O[C@@](C)(CC[C@@]3(O)/C(=C\C)C(=O)O[C@]3(C)C[C@@H]1OC(=O)C(CO)CN1CCCC1C(=O)O)CC2=O,638.24543,[M+FA]-,60.0,test,C=C(C(=O)OC)[C@]12O[C@@](C)(CC[C@@]3(O)/C(=C\C)C(=O)O[C@]3(C)C[C@@H]1OC(=O)C(CO)CN1CCCC1C(=O)O)CC2=O +553581,C=C(C(=O)OC)[C@]12O[C@@](C)(CC[C@@]3(O)/C(=C\C)C(=O)O[C@]3(C)C[C@@H]1OC(=O)C(CO)CN1CCCC1C(=O)O)CC2=O,638.24543,[M+FA]-,30.0,test,C=C(C(=O)OC)[C@]12O[C@@](C)(CC[C@@]3(O)/C(=C\C)C(=O)O[C@]3(C)C[C@@H]1OC(=O)C(CO)CN1CCCC1C(=O)O)CC2=O +553582,C=C(C(=O)OC)[C@]12O[C@@](C)(CC[C@@]3(O)/C(=C\C)C(=O)O[C@]3(C)C[C@@H]1OC(=O)C(CO)CN1CCCC1C(=O)O)CC2=O,638.24543,[M+FA]-,20.0,test,C=C(C(=O)OC)[C@]12O[C@@](C)(CC[C@@]3(O)/C(=C\C)C(=O)O[C@]3(C)C[C@@H]1OC(=O)C(CO)CN1CCCC1C(=O)O)CC2=O +553583,C=C(C(=O)OC)[C@]12O[C@@](C)(CC[C@@]3(O)/C(=C\C)C(=O)O[C@]3(C)C[C@@H]1OC(=O)C(CO)CN1CCCC1C(=O)O)CC2=O,576.24394,[M+H-H2O]+,20.0,test,C=C(C(=O)OC)[C@]12O[C@@](C)(CC[C@@]3(O)/C(=C\C)C(=O)O[C@]3(C)C[C@@H]1OC(=O)C(CO)CN1CCCC1C(=O)O)CC2=O +553584,C=C(C(=O)OC)[C@]12O[C@@](C)(CC[C@@]3(O)/C(=C\C)C(=O)O[C@]3(C)C[C@@H]1OC(=O)C(CO)CN1CCCC1C(=O)O)CC2=O,576.24394,[M+H-H2O]+,20.0,test,C=C(C(=O)OC)[C@]12O[C@@](C)(CC[C@@]3(O)/C(=C\C)C(=O)O[C@]3(C)C[C@@H]1OC(=O)C(CO)CN1CCCC1C(=O)O)CC2=O +553585,C=C(C(=O)OC)[C@]12O[C@@](C)(CC[C@@]3(O)/C(=C\C)C(=O)O[C@]3(C)C[C@@H]1OC(=O)C(CO)CN1CCCC1C(=O)O)CC2=O,576.24394,[M+H-H2O]+,60.0,test,C=C(C(=O)OC)[C@]12O[C@@](C)(CC[C@@]3(O)/C(=C\C)C(=O)O[C@]3(C)C[C@@H]1OC(=O)C(CO)CN1CCCC1C(=O)O)CC2=O +553586,C=C(C(=O)OC)[C@]12O[C@@](C)(CC[C@@]3(O)/C(=C\C)C(=O)O[C@]3(C)C[C@@H]1OC(=O)C(CO)CN1CCCC1C(=O)O)CC2=O,576.24394,[M+H-H2O]+,20.0,test,C=C(C(=O)OC)[C@]12O[C@@](C)(CC[C@@]3(O)/C(=C\C)C(=O)O[C@]3(C)C[C@@H]1OC(=O)C(CO)CN1CCCC1C(=O)O)CC2=O +553587,C=C(C(=O)OC)[C@]12O[C@@](C)(CC[C@@]3(O)/C(=C\C)C(=O)O[C@]3(C)C[C@@H]1OC(=O)C(CO)CN1CCCC1C(=O)O)CC2=O,576.24394,[M+H-H2O]+,45.0,test,C=C(C(=O)OC)[C@]12O[C@@](C)(CC[C@@]3(O)/C(=C\C)C(=O)O[C@]3(C)C[C@@H]1OC(=O)C(CO)CN1CCCC1C(=O)O)CC2=O +553588,C=C(C(=O)OC)[C@]12O[C@@](C)(CC[C@@]3(O)/C(=C\C)C(=O)O[C@]3(C)C[C@@H]1OC(=O)C(CO)CN1CCCC1C(=O)O)CC2=O,594.2545,[M+H]+,20.0,test,C=C(C(=O)OC)[C@]12O[C@@](C)(CC[C@@]3(O)/C(=C\C)C(=O)O[C@]3(C)C[C@@H]1OC(=O)C(CO)CN1CCCC1C(=O)O)CC2=O +553589,C=C(C(=O)OC)[C@]12O[C@@](C)(CC[C@@]3(O)/C(=C\C)C(=O)O[C@]3(C)C[C@@H]1OC(=O)C(CO)CN1CCCC1C(=O)O)CC2=O,594.2545,[M+H]+,20.0,test,C=C(C(=O)OC)[C@]12O[C@@](C)(CC[C@@]3(O)/C(=C\C)C(=O)O[C@]3(C)C[C@@H]1OC(=O)C(CO)CN1CCCC1C(=O)O)CC2=O +553590,C=C(C(=O)OC)[C@]12O[C@@](C)(CC[C@@]3(O)/C(=C\C)C(=O)O[C@]3(C)C[C@@H]1OC(=O)C(CO)CN1CCCC1C(=O)O)CC2=O,594.2545,[M+H]+,60.0,test,C=C(C(=O)OC)[C@]12O[C@@](C)(CC[C@@]3(O)/C(=C\C)C(=O)O[C@]3(C)C[C@@H]1OC(=O)C(CO)CN1CCCC1C(=O)O)CC2=O +553591,C=C(C(=O)OC)[C@]12O[C@@](C)(CC[C@@]3(O)/C(=C\C)C(=O)O[C@]3(C)C[C@@H]1OC(=O)C(CO)CN1CCCC1C(=O)O)CC2=O,594.2545,[M+H]+,20.0,test,C=C(C(=O)OC)[C@]12O[C@@](C)(CC[C@@]3(O)/C(=C\C)C(=O)O[C@]3(C)C[C@@H]1OC(=O)C(CO)CN1CCCC1C(=O)O)CC2=O +553592,C=C(C(=O)OC)[C@]12O[C@@](C)(CC[C@@]3(O)/C(=C\C)C(=O)O[C@]3(C)C[C@@H]1OC(=O)C(CO)CN1CCCC1C(=O)O)CC2=O,594.2545,[M+H]+,45.0,test,C=C(C(=O)OC)[C@]12O[C@@](C)(CC[C@@]3(O)/C(=C\C)C(=O)O[C@]3(C)C[C@@H]1OC(=O)C(CO)CN1CCCC1C(=O)O)CC2=O +553593,C=C(C(=O)OC)[C@]12O[C@@](C)(CC[C@@]3(O)/C(=C\C)C(=O)O[C@]3(C)C[C@@H]1OC(=O)C(CO)CN1CCCC1C(=O)O)CC2=O,594.2545,[M+H]+,60.0,test,C=C(C(=O)OC)[C@]12O[C@@](C)(CC[C@@]3(O)/C(=C\C)C(=O)O[C@]3(C)C[C@@H]1OC(=O)C(CO)CN1CCCC1C(=O)O)CC2=O +553594,C=C(C(=O)OC)[C@]12O[C@@](C)(CC[C@@]3(O)/C(=C\C)C(=O)O[C@]3(C)C[C@@H]1OC(=O)C(CO)CN1CCCC1C(=O)O)CC2=O,594.2545,[M+H]+,45.0,test,C=C(C(=O)OC)[C@]12O[C@@](C)(CC[C@@]3(O)/C(=C\C)C(=O)O[C@]3(C)C[C@@H]1OC(=O)C(CO)CN1CCCC1C(=O)O)CC2=O +553595,COc1c(OC/C=C(\C)CC/C=C(/C)CCC=C(C)C)c(O)c2CN(C(CCC(=O)O)C(=O)O)C(=O)c2c1,528.26029,[M-H]-,20.0,test,COc1cc2c(c(O)c1OC/C=C(\C)CC/C=C(/C)CCC=C(C)C)CN(C(CCC(=O)O)C(=O)O)C2=O +553596,COc1c(OC/C=C(\C)CC/C=C(/C)CCC=C(C)C)c(O)c2CN(C(CCC(=O)O)C(=O)O)C(=O)c2c1,528.26029,[M-H]-,20.0,test,COc1cc2c(c(O)c1OC/C=C(\C)CC/C=C(/C)CCC=C(C)C)CN(C(CCC(=O)O)C(=O)O)C2=O +553597,COc1c(OC/C=C(\C)CC/C=C(/C)CCC=C(C)C)c(O)c2CN(C(CCC(=O)O)C(=O)O)C(=O)c2c1,528.26029,[M-H]-,60.0,test,COc1cc2c(c(O)c1OC/C=C(\C)CC/C=C(/C)CCC=C(C)C)CN(C(CCC(=O)O)C(=O)O)C2=O +553598,COc1c(OC/C=C(\C)CC/C=C(/C)CCC=C(C)C)c(O)c2CN(C(CCC(=O)O)C(=O)O)C(=O)c2c1,528.26029,[M-H]-,30.0,test,COc1cc2c(c(O)c1OC/C=C(\C)CC/C=C(/C)CCC=C(C)C)CN(C(CCC(=O)O)C(=O)O)C2=O +553599,COc1c(OC/C=C(\C)CC/C=C(/C)CCC=C(C)C)c(O)c2CN(C(CCC(=O)O)C(=O)O)C(=O)c2c1,528.26029,[M-H]-,20.0,test,COc1cc2c(c(O)c1OC/C=C(\C)CC/C=C(/C)CCC=C(C)C)CN(C(CCC(=O)O)C(=O)O)C2=O +553600,COc1c(OC/C=C(\C)CC/C=C(/C)CCC=C(C)C)c(O)c2CN(C(CCC(=O)O)C(=O)O)C(=O)c2c1,528.26029,[M-H]-,60.0,test,COc1cc2c(c(O)c1OC/C=C(\C)CC/C=C(/C)CCC=C(C)C)CN(C(CCC(=O)O)C(=O)O)C2=O +553601,COc1c(OC/C=C(\C)CC/C=C(/C)CCC=C(C)C)c(O)c2CN(C(CCC(=O)O)C(=O)O)C(=O)c2c1,528.26029,[M-H]-,30.0,test,COc1cc2c(c(O)c1OC/C=C(\C)CC/C=C(/C)CCC=C(C)C)CN(C(CCC(=O)O)C(=O)O)C2=O +553602,COc1c(OC/C=C(\C)CC/C=C(/C)CCC=C(C)C)c(O)c2CN(C(CCC(=O)O)C(=O)O)C(=O)c2c1,528.26029,[M-H]-,20.0,test,COc1cc2c(c(O)c1OC/C=C(\C)CC/C=C(/C)CCC=C(C)C)CN(C(CCC(=O)O)C(=O)O)C2=O +553603,C/C=C/C=C/C=C/C(=O)O[C@@H]1[C@@H](OC)C2=C(C(=O)N(C(CCC(=O)O)C(=O)O)C2)[C@@]2(C)CCCC(C)(C)[C@H]12,528.26029,[M-H]-,20.0,test,C/C=C/C=C/C=C/C(=O)O[C@@H]1[C@@H](OC)C2=C(C(=O)N(C(CCC(=O)O)C(=O)O)C2)[C@@]2(C)CCCC(C)(C)[C@H]12 +553604,C/C=C/C=C/C=C/C(=O)O[C@@H]1[C@@H](OC)C2=C(C(=O)N(C(CCC(=O)O)C(=O)O)C2)[C@@]2(C)CCCC(C)(C)[C@H]12,528.26029,[M-H]-,20.0,test,C/C=C/C=C/C=C/C(=O)O[C@@H]1[C@@H](OC)C2=C(C(=O)N(C(CCC(=O)O)C(=O)O)C2)[C@@]2(C)CCCC(C)(C)[C@H]12 +553605,C/C=C/C=C/C=C/C(=O)O[C@@H]1[C@@H](OC)C2=C(C(=O)N(C(CCC(=O)O)C(=O)O)C2)[C@@]2(C)CCCC(C)(C)[C@H]12,528.26029,[M-H]-,60.0,test,C/C=C/C=C/C=C/C(=O)O[C@@H]1[C@@H](OC)C2=C(C(=O)N(C(CCC(=O)O)C(=O)O)C2)[C@@]2(C)CCCC(C)(C)[C@H]12 +553606,C/C=C/C=C/C=C/C(=O)O[C@@H]1[C@@H](OC)C2=C(C(=O)N(C(CCC(=O)O)C(=O)O)C2)[C@@]2(C)CCCC(C)(C)[C@H]12,528.26029,[M-H]-,20.0,test,C/C=C/C=C/C=C/C(=O)O[C@@H]1[C@@H](OC)C2=C(C(=O)N(C(CCC(=O)O)C(=O)O)C2)[C@@]2(C)CCCC(C)(C)[C@H]12 +553607,C/C=C/C=C/C=C/C(=O)O[C@@H]1[C@@H](OC)C2=C(C(=O)N(C(CCC(=O)O)C(=O)O)C2)[C@@]2(C)CCCC(C)(C)[C@H]12,528.26029,[M-H]-,45.0,test,C/C=C/C=C/C=C/C(=O)O[C@@H]1[C@@H](OC)C2=C(C(=O)N(C(CCC(=O)O)C(=O)O)C2)[C@@]2(C)CCCC(C)(C)[C@H]12 +553608,COc1c(OC/C=C(\C)CC/C=C(/C)CCC=C(C)C)c(O)c2CN(C(CCC(=O)O)C(=O)O)C(=O)c2c1,530.27484,[M+H]+,20.0,test,COc1cc2c(c(O)c1OC/C=C(\C)CC/C=C(/C)CCC=C(C)C)CN(C(CCC(=O)O)C(=O)O)C2=O +553609,COc1c(OC/C=C(\C)CC/C=C(/C)CCC=C(C)C)c(O)c2CN(C(CCC(=O)O)C(=O)O)C(=O)c2c1,530.27484,[M+H]+,20.0,test,COc1cc2c(c(O)c1OC/C=C(\C)CC/C=C(/C)CCC=C(C)C)CN(C(CCC(=O)O)C(=O)O)C2=O +553610,COc1c(OC/C=C(\C)CC/C=C(/C)CCC=C(C)C)c(O)c2CN(C(CCC(=O)O)C(=O)O)C(=O)c2c1,530.27484,[M+H]+,60.0,test,COc1cc2c(c(O)c1OC/C=C(\C)CC/C=C(/C)CCC=C(C)C)CN(C(CCC(=O)O)C(=O)O)C2=O +553611,COc1c(OC/C=C(\C)CC/C=C(/C)CCC=C(C)C)c(O)c2CN(C(CCC(=O)O)C(=O)O)C(=O)c2c1,530.27484,[M+H]+,15.0,test,COc1cc2c(c(O)c1OC/C=C(\C)CC/C=C(/C)CCC=C(C)C)CN(C(CCC(=O)O)C(=O)O)C2=O +553612,COc1c(OC/C=C(\C)CC/C=C(/C)CCC=C(C)C)c(O)c2CN(C(CCC(=O)O)C(=O)O)C(=O)c2c1,530.27484,[M+H]+,20.0,test,COc1cc2c(c(O)c1OC/C=C(\C)CC/C=C(/C)CCC=C(C)C)CN(C(CCC(=O)O)C(=O)O)C2=O +553613,COc1c(OC/C=C(\C)CC/C=C(/C)CCC=C(C)C)c(O)c2CN(C(CCC(=O)O)C(=O)O)C(=O)c2c1,530.27484,[M+H]+,60.0,test,COc1cc2c(c(O)c1OC/C=C(\C)CC/C=C(/C)CCC=C(C)C)CN(C(CCC(=O)O)C(=O)O)C2=O +553614,COc1c(OC/C=C(\C)CC/C=C(/C)CCC=C(C)C)c(O)c2CN(C(CCC(=O)O)C(=O)O)C(=O)c2c1,530.27484,[M+H]+,15.0,test,COc1cc2c(c(O)c1OC/C=C(\C)CC/C=C(/C)CCC=C(C)C)CN(C(CCC(=O)O)C(=O)O)C2=O +553615,COc1c(OC/C=C(\C)CC/C=C(/C)CCC=C(C)C)c(O)c2CN(C(CCC(=O)O)C(=O)O)C(=O)c2c1,530.27484,[M+H]+,20.0,test,COc1cc2c(c(O)c1OC/C=C(\C)CC/C=C(/C)CCC=C(C)C)CN(C(CCC(=O)O)C(=O)O)C2=O +553616,C/C=C/C=C/C=C/C(=O)O[C@@H]1[C@@H](OC)C2=C(C(=O)N(C(CCC(=O)O)C(=O)O)C2)[C@@]2(C)CCCC(C)(C)[C@H]12,530.27484,[M+H]+,20.0,test,C/C=C/C=C/C=C/C(=O)O[C@@H]1[C@@H](OC)C2=C(C(=O)N(C(CCC(=O)O)C(=O)O)C2)[C@@]2(C)CCCC(C)(C)[C@H]12 +553617,C/C=C/C=C/C=C/C(=O)O[C@@H]1[C@@H](OC)C2=C(C(=O)N(C(CCC(=O)O)C(=O)O)C2)[C@@]2(C)CCCC(C)(C)[C@H]12,530.27484,[M+H]+,20.0,test,C/C=C/C=C/C=C/C(=O)O[C@@H]1[C@@H](OC)C2=C(C(=O)N(C(CCC(=O)O)C(=O)O)C2)[C@@]2(C)CCCC(C)(C)[C@H]12 +553618,C/C=C/C=C/C=C/C(=O)O[C@@H]1[C@@H](OC)C2=C(C(=O)N(C(CCC(=O)O)C(=O)O)C2)[C@@]2(C)CCCC(C)(C)[C@H]12,530.27484,[M+H]+,60.0,test,C/C=C/C=C/C=C/C(=O)O[C@@H]1[C@@H](OC)C2=C(C(=O)N(C(CCC(=O)O)C(=O)O)C2)[C@@]2(C)CCCC(C)(C)[C@H]12 +553619,C/C=C/C=C/C=C/C(=O)O[C@@H]1[C@@H](OC)C2=C(C(=O)N(C(CCC(=O)O)C(=O)O)C2)[C@@]2(C)CCCC(C)(C)[C@H]12,530.27484,[M+H]+,15.0,test,C/C=C/C=C/C=C/C(=O)O[C@@H]1[C@@H](OC)C2=C(C(=O)N(C(CCC(=O)O)C(=O)O)C2)[C@@]2(C)CCCC(C)(C)[C@H]12 +553620,C/C=C/C=C/C=C/C(=O)O[C@@H]1[C@@H](OC)C2=C(C(=O)N(C(CCC(=O)O)C(=O)O)C2)[C@@]2(C)CCCC(C)(C)[C@H]12,530.27484,[M+H]+,20.0,test,C/C=C/C=C/C=C/C(=O)O[C@@H]1[C@@H](OC)C2=C(C(=O)N(C(CCC(=O)O)C(=O)O)C2)[C@@]2(C)CCCC(C)(C)[C@H]12 +553621,C/C=C/C=C/C=C/C(=O)O[C@@H]1[C@@H](OC)C2=C(C(=O)N(C(CCC(=O)O)C(=O)O)C2)[C@@]2(C)CCCC(C)(C)[C@H]12,530.27484,[M+H]+,60.0,test,C/C=C/C=C/C=C/C(=O)O[C@@H]1[C@@H](OC)C2=C(C(=O)N(C(CCC(=O)O)C(=O)O)C2)[C@@]2(C)CCCC(C)(C)[C@H]12 +553622,C/C=C/C=C/C=C/C(=O)O[C@@H]1[C@@H](OC)C2=C(C(=O)N(C(CCC(=O)O)C(=O)O)C2)[C@@]2(C)CCCC(C)(C)[C@H]12,530.27484,[M+H]+,15.0,test,C/C=C/C=C/C=C/C(=O)O[C@@H]1[C@@H](OC)C2=C(C(=O)N(C(CCC(=O)O)C(=O)O)C2)[C@@]2(C)CCCC(C)(C)[C@H]12 +553623,C/C=C/C=C/C=C/C(=O)O[C@@H]1[C@@H](OC)C2=C(C(=O)N(C(CCC(=O)O)C(=O)O)C2)[C@@]2(C)CCCC(C)(C)[C@H]12,530.27484,[M+H]+,20.0,test,C/C=C/C=C/C=C/C(=O)O[C@@H]1[C@@H](OC)C2=C(C(=O)N(C(CCC(=O)O)C(=O)O)C2)[C@@]2(C)CCCC(C)(C)[C@H]12 +553624,COc1c(OCCCN2CCCC2)cc2nc(-c3ccc(C)o3)cc(NCC3CCN(C)CC3)c2c1,493.31732,[M+H]+,20.0,test,COc1cc2c(NCC3CCN(C)CC3)cc(-c3ccc(C)o3)nc2cc1OCCCN1CCCC1 +553625,COc1c(OCCCN2CCCC2)cc2nc(-c3ccc(C)o3)cc(NCC3CCN(C)CC3)c2c1,493.31732,[M+H]+,20.0,test,COc1cc2c(NCC3CCN(C)CC3)cc(-c3ccc(C)o3)nc2cc1OCCCN1CCCC1 +553626,COc1c(OCCCN2CCCC2)cc2nc(-c3ccc(C)o3)cc(NCC3CCN(C)CC3)c2c1,493.31732,[M+H]+,60.0,test,COc1cc2c(NCC3CCN(C)CC3)cc(-c3ccc(C)o3)nc2cc1OCCCN1CCCC1 +553627,COc1c(OCCCN2CCCC2)cc2nc(-c3ccc(C)o3)cc(NCC3CCN(C)CC3)c2c1,493.31732,[M+H]+,30.0,test,COc1cc2c(NCC3CCN(C)CC3)cc(-c3ccc(C)o3)nc2cc1OCCCN1CCCC1 +553628,COc1c(OCCCN2CCCC2)cc2nc(-c3ccc(C)o3)cc(NCC3CCN(C)CC3)c2c1,493.31732,[M+H]+,20.0,test,COc1cc2c(NCC3CCN(C)CC3)cc(-c3ccc(C)o3)nc2cc1OCCCN1CCCC1 +553629,C[C@@H]1C[C@@H](O)[C@]2(O)O[C@@H]3C[C@@]4(C=O)C(CC[C@@H]5C4CC[C@]4(C)[C@@](O)(C6=CC(=O)OC6)CC[C@]54O)C[C@H]3OC2O1,593.26035,[M+FA]-,20.0,test,C[C@@H]1C[C@@H](O)[C@]2(O)O[C@@H]3C[C@@]4(C=O)C(CC[C@@H]5C4CC[C@]4(C)[C@@](O)(C6=CC(=O)OC6)CC[C@]54O)C[C@H]3OC2O1 +553630,C[C@@H]1C[C@@H](O)[C@]2(O)O[C@@H]3C[C@@]4(C=O)C(CC[C@@H]5C4CC[C@]4(C)[C@@](O)(C6=CC(=O)OC6)CC[C@]54O)C[C@H]3OC2O1,593.26035,[M+FA]-,20.0,test,C[C@@H]1C[C@@H](O)[C@]2(O)O[C@@H]3C[C@@]4(C=O)C(CC[C@@H]5C4CC[C@]4(C)[C@@](O)(C6=CC(=O)OC6)CC[C@]54O)C[C@H]3OC2O1 +553631,C[C@@H]1C[C@@H](O)[C@]2(O)O[C@@H]3C[C@@]4(C=O)C(CC[C@@H]5C4CC[C@]4(C)[C@@](O)(C6=CC(=O)OC6)CC[C@]54O)C[C@H]3OC2O1,593.26035,[M+FA]-,60.0,test,C[C@@H]1C[C@@H](O)[C@]2(O)O[C@@H]3C[C@@]4(C=O)C(CC[C@@H]5C4CC[C@]4(C)[C@@](O)(C6=CC(=O)OC6)CC[C@]54O)C[C@H]3OC2O1 +553632,C[C@@H]1C[C@@H](O)[C@]2(O)O[C@@H]3C[C@@]4(C=O)C(CC[C@@H]5C4CC[C@]4(C)[C@@](O)(C6=CC(=O)OC6)CC[C@]54O)C[C@H]3OC2O1,593.26035,[M+FA]-,30.0,test,C[C@@H]1C[C@@H](O)[C@]2(O)O[C@@H]3C[C@@]4(C=O)C(CC[C@@H]5C4CC[C@]4(C)[C@@](O)(C6=CC(=O)OC6)CC[C@]54O)C[C@H]3OC2O1 +553633,C[C@@H]1C[C@@H](O)[C@]2(O)O[C@@H]3C[C@@]4(C=O)C(CC[C@@H]5C4CC[C@]4(C)[C@@](O)(C6=CC(=O)OC6)CC[C@]54O)C[C@H]3OC2O1,593.26035,[M+FA]-,20.0,test,C[C@@H]1C[C@@H](O)[C@]2(O)O[C@@H]3C[C@@]4(C=O)C(CC[C@@H]5C4CC[C@]4(C)[C@@](O)(C6=CC(=O)OC6)CC[C@]54O)C[C@H]3OC2O1 +553634,C[C@@H]1C[C@@H](O)[C@]2(O)O[C@@H]3C[C@@]4(C=O)C(CC[C@@H]5C4CC[C@]4(C)[C@@](O)(C6=CC(=O)OC6)CC[C@]54O)C[C@H]3OC2O1,593.26035,[M+FA]-,60.0,test,C[C@@H]1C[C@@H](O)[C@]2(O)O[C@@H]3C[C@@]4(C=O)C(CC[C@@H]5C4CC[C@]4(C)[C@@](O)(C6=CC(=O)OC6)CC[C@]54O)C[C@H]3OC2O1 +553635,C[C@@H]1C[C@@H](O)[C@]2(O)O[C@@H]3C[C@@]4(C=O)C(CC[C@@H]5C4CC[C@]4(C)[C@@](O)(C6=CC(=O)OC6)CC[C@]54O)C[C@H]3OC2O1,593.26035,[M+FA]-,30.0,test,C[C@@H]1C[C@@H](O)[C@]2(O)O[C@@H]3C[C@@]4(C=O)C(CC[C@@H]5C4CC[C@]4(C)[C@@](O)(C6=CC(=O)OC6)CC[C@]54O)C[C@H]3OC2O1 +553636,C[C@@H]1C[C@@H](O)[C@]2(O)O[C@@H]3C[C@@]4(C=O)C(CC[C@@H]5C4CC[C@]4(C)[C@@](O)(C6=CC(=O)OC6)CC[C@]54O)C[C@H]3OC2O1,593.26035,[M+FA]-,20.0,test,C[C@@H]1C[C@@H](O)[C@]2(O)O[C@@H]3C[C@@]4(C=O)C(CC[C@@H]5C4CC[C@]4(C)[C@@](O)(C6=CC(=O)OC6)CC[C@]54O)C[C@H]3OC2O1 +553637,C/C=C(\C)C(=O)OC1C(C)C2(O)C(C=C(CO)CC3(O)C(=O)C(C)=CC32)C2C(C)(C)C12OC(=O)C(C)C,561.27052,[M+FA]-,20.0,test,C/C=C(\C)C(=O)OC1C(C)C2(O)C(C=C(CO)CC3(O)C(=O)C(C)=CC32)C2C(C)(C)C12OC(=O)C(C)C +553638,C/C=C(\C)C(=O)OC1C(C)C2(O)C(C=C(CO)CC3(O)C(=O)C(C)=CC32)C2C(C)(C)C12OC(=O)C(C)C,561.27052,[M+FA]-,15.0,test,C/C=C(\C)C(=O)OC1C(C)C2(O)C(C=C(CO)CC3(O)C(=O)C(C)=CC32)C2C(C)(C)C12OC(=O)C(C)C +553639,C/C=C(\C)C(=O)OC1C(C)C2(O)C(C=C(CO)CC3(O)C(=O)C(C)=CC32)C2C(C)(C)C12OC(=O)C(C)C,561.27052,[M+FA]-,20.0,test,C/C=C(\C)C(=O)OC1C(C)C2(O)C(C=C(CO)CC3(O)C(=O)C(C)=CC32)C2C(C)(C)C12OC(=O)C(C)C +553640,C/C=C(\C)C(=O)OC1C(C)C2(O)C(C=C(CO)CC3(O)C(=O)C(C)=CC32)C2C(C)(C)C12OC(=O)C(C)C,499.26903,[M+H-H2O]+,20.0,test,C/C=C(\C)C(=O)OC1C(C)C2(O)C(C=C(CO)CC3(O)C(=O)C(C)=CC32)C2C(C)(C)C12OC(=O)C(C)C +553641,C/C=C(\C)C(=O)OC1C(C)C2(O)C(C=C(CO)CC3(O)C(=O)C(C)=CC32)C2C(C)(C)C12OC(=O)C(C)C,499.26903,[M+H-H2O]+,20.0,test,C/C=C(\C)C(=O)OC1C(C)C2(O)C(C=C(CO)CC3(O)C(=O)C(C)=CC32)C2C(C)(C)C12OC(=O)C(C)C +553642,C/C=C(\C)C(=O)OC1C(C)C2(O)C(C=C(CO)CC3(O)C(=O)C(C)=CC32)C2C(C)(C)C12OC(=O)C(C)C,499.26903,[M+H-H2O]+,60.0,test,C/C=C(\C)C(=O)OC1C(C)C2(O)C(C=C(CO)CC3(O)C(=O)C(C)=CC32)C2C(C)(C)C12OC(=O)C(C)C +553643,C/C=C(\C)C(=O)OC1C(C)C2(O)C(C=C(CO)CC3(O)C(=O)C(C)=CC32)C2C(C)(C)C12OC(=O)C(C)C,499.26903,[M+H-H2O]+,15.0,test,C/C=C(\C)C(=O)OC1C(C)C2(O)C(C=C(CO)CC3(O)C(=O)C(C)=CC32)C2C(C)(C)C12OC(=O)C(C)C +553644,C/C=C(\C)C(=O)OC1C(C)C2(O)C(C=C(CO)CC3(O)C(=O)C(C)=CC32)C2C(C)(C)C12OC(=O)C(C)C,499.26903,[M+H-H2O]+,20.0,test,C/C=C(\C)C(=O)OC1C(C)C2(O)C(C=C(CO)CC3(O)C(=O)C(C)=CC32)C2C(C)(C)C12OC(=O)C(C)C +553645,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC1CCCC1,531.29634,[M+FA]-,20.0,test,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC1CCCC1 +553646,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC1CCCC1,531.29634,[M+FA]-,20.0,test,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC1CCCC1 +553647,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC1CCCC1,531.29634,[M+FA]-,60.0,test,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC1CCCC1 +553648,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC1CCCC1,531.29634,[M+FA]-,15.0,test,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC1CCCC1 +553649,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC1CCCC1,531.29634,[M+FA]-,20.0,test,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC1CCCC1 +553650,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC1CCCC1,531.29634,[M+FA]-,60.0,test,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC1CCCC1 +553651,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC1CCCC1,531.29634,[M+FA]-,15.0,test,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC1CCCC1 +553652,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC1CCCC1,531.29634,[M+FA]-,20.0,test,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC1CCCC1 +553653,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC1CCCC1,487.30541,[M+H]+,20.0,test,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC1CCCC1 +553654,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC1CCCC1,487.30541,[M+H]+,20.0,test,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC1CCCC1 +553655,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC1CCCC1,487.30541,[M+H]+,60.0,test,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC1CCCC1 +553656,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC1CCCC1,487.30541,[M+H]+,30.0,test,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC1CCCC1 +553657,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC1CCCC1,487.30541,[M+H]+,20.0,test,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC1CCCC1 +553658,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC1CCCC1,521.26754,[M+Cl]-,20.0,test,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC1CCCC1 +553659,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC1CCCC1,521.26754,[M+Cl]-,20.0,test,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC1CCCC1 +553660,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC1CCCC1,521.26754,[M+Cl]-,60.0,test,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC1CCCC1 +553661,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC1CCCC1,521.26754,[M+Cl]-,30.0,test,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC1CCCC1 +553662,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC1CCCC1,521.26754,[M+Cl]-,20.0,test,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC1CCCC1 +553663,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC1CCCC1,531.29634,[M+FA]-,20.0,test,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC1CCCC1 +553664,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC1CCCC1,531.29634,[M+FA]-,20.0,test,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC1CCCC1 +553665,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC1CCCC1,531.29634,[M+FA]-,60.0,test,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC1CCCC1 +553666,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC1CCCC1,531.29634,[M+FA]-,15.0,test,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC1CCCC1 +553667,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC1CCCC1,531.29634,[M+FA]-,20.0,test,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC1CCCC1 +553668,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC1CCCC1,531.29634,[M+FA]-,60.0,test,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC1CCCC1 +553669,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC1CCCC1,531.29634,[M+FA]-,15.0,test,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC1CCCC1 +553670,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC1CCCC1,531.29634,[M+FA]-,20.0,test,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC1CCCC1 +553671,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC1CCCC1,487.30541,[M+H]+,20.0,test,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC1CCCC1 +553672,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC1CCCC1,487.30541,[M+H]+,20.0,test,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC1CCCC1 +553673,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC1CCCC1,487.30541,[M+H]+,60.0,test,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC1CCCC1 +553674,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC1CCCC1,487.30541,[M+H]+,30.0,test,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC1CCCC1 +553675,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC1CCCC1,487.30541,[M+H]+,20.0,test,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC1CCCC1 +553676,O=C1c2c(O)cc(O)cc2O[C@@H](c2ccc(O)cc2)[C@@H]1c1c2oc(-c3ccc(O)cc3)cc(=O)c2c(O)cc1O,539.09837,[M-H]-,20.0,test,O=C1c2c(O)cc(O)cc2O[C@@H](c2ccc(O)cc2)[C@@H]1c1c(O)cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc12 +553677,O=C1c2c(O)cc(O)cc2O[C@@H](c2ccc(O)cc2)[C@@H]1c1c2oc(-c3ccc(O)cc3)cc(=O)c2c(O)cc1O,539.09837,[M-H]-,20.0,test,O=C1c2c(O)cc(O)cc2O[C@@H](c2ccc(O)cc2)[C@@H]1c1c(O)cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc12 +553678,O=C1c2c(O)cc(O)cc2O[C@@H](c2ccc(O)cc2)[C@@H]1c1c2oc(-c3ccc(O)cc3)cc(=O)c2c(O)cc1O,539.09837,[M-H]-,60.0,test,O=C1c2c(O)cc(O)cc2O[C@@H](c2ccc(O)cc2)[C@@H]1c1c(O)cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc12 +553679,O=C1c2c(O)cc(O)cc2O[C@@H](c2ccc(O)cc2)[C@@H]1c1c2oc(-c3ccc(O)cc3)cc(=O)c2c(O)cc1O,539.09837,[M-H]-,30.0,test,O=C1c2c(O)cc(O)cc2O[C@@H](c2ccc(O)cc2)[C@@H]1c1c(O)cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc12 +553680,O=C1c2c(O)cc(O)cc2O[C@@H](c2ccc(O)cc2)[C@@H]1c1c2oc(-c3ccc(O)cc3)cc(=O)c2c(O)cc1O,539.09837,[M-H]-,20.0,test,O=C1c2c(O)cc(O)cc2O[C@@H](c2ccc(O)cc2)[C@@H]1c1c(O)cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc12 +553681,O=C1c2c(O)cc(O)cc2O[C@@H](c2ccc(O)cc2)[C@@H]1c1c2oc(-c3ccc(O)cc3)cc(=O)c2c(O)cc1O,539.09837,[M-H]-,60.0,test,O=C1c2c(O)cc(O)cc2O[C@@H](c2ccc(O)cc2)[C@@H]1c1c(O)cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc12 +553682,O=C1c2c(O)cc(O)cc2O[C@@H](c2ccc(O)cc2)[C@@H]1c1c2oc(-c3ccc(O)cc3)cc(=O)c2c(O)cc1O,539.09837,[M-H]-,30.0,test,O=C1c2c(O)cc(O)cc2O[C@@H](c2ccc(O)cc2)[C@@H]1c1c(O)cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc12 +553683,O=C1c2c(O)cc(O)cc2O[C@@H](c2ccc(O)cc2)[C@@H]1c1c2oc(-c3ccc(O)cc3)cc(=O)c2c(O)cc1O,539.09837,[M-H]-,20.0,test,O=C1c2c(O)cc(O)cc2O[C@@H](c2ccc(O)cc2)[C@@H]1c1c(O)cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc12 +553684,O=C1CC(c2cc(-c3c4oc(-c5ccc(O)cc5)cc(=O)c4c(O)cc3O)c(O)cc2)Oc2cc(O)cc(O)c12,539.09837,[M-H]-,20.0,test,O=C1CC(c2ccc(O)c(-c3c(O)cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc34)c2)Oc2cc(O)cc(O)c21 +553685,O=C1CC(c2cc(-c3c4oc(-c5ccc(O)cc5)cc(=O)c4c(O)cc3O)c(O)cc2)Oc2cc(O)cc(O)c12,539.09837,[M-H]-,20.0,test,O=C1CC(c2ccc(O)c(-c3c(O)cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc34)c2)Oc2cc(O)cc(O)c21 +553686,O=C1CC(c2cc(-c3c4oc(-c5ccc(O)cc5)cc(=O)c4c(O)cc3O)c(O)cc2)Oc2cc(O)cc(O)c12,539.09837,[M-H]-,60.0,test,O=C1CC(c2ccc(O)c(-c3c(O)cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc34)c2)Oc2cc(O)cc(O)c21 +553687,O=C1CC(c2cc(-c3c4oc(-c5ccc(O)cc5)cc(=O)c4c(O)cc3O)c(O)cc2)Oc2cc(O)cc(O)c12,539.09837,[M-H]-,30.0,test,O=C1CC(c2ccc(O)c(-c3c(O)cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc34)c2)Oc2cc(O)cc(O)c21 +553688,O=C1CC(c2cc(-c3c4oc(-c5ccc(O)cc5)cc(=O)c4c(O)cc3O)c(O)cc2)Oc2cc(O)cc(O)c12,539.09837,[M-H]-,20.0,test,O=C1CC(c2ccc(O)c(-c3c(O)cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc34)c2)Oc2cc(O)cc(O)c21 +553689,O=C1CC(c2cc(-c3c4oc(-c5ccc(O)cc5)cc(=O)c4c(O)cc3O)c(O)cc2)Oc2cc(O)cc(O)c12,539.09837,[M-H]-,60.0,test,O=C1CC(c2ccc(O)c(-c3c(O)cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc34)c2)Oc2cc(O)cc(O)c21 +553690,O=C1CC(c2cc(-c3c4oc(-c5ccc(O)cc5)cc(=O)c4c(O)cc3O)c(O)cc2)Oc2cc(O)cc(O)c12,539.09837,[M-H]-,30.0,test,O=C1CC(c2ccc(O)c(-c3c(O)cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc34)c2)Oc2cc(O)cc(O)c21 +553691,O=C1CC(c2cc(-c3c4oc(-c5ccc(O)cc5)cc(=O)c4c(O)cc3O)c(O)cc2)Oc2cc(O)cc(O)c12,539.09837,[M-H]-,20.0,test,O=C1CC(c2ccc(O)c(-c3c(O)cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc34)c2)Oc2cc(O)cc(O)c21 +553692,O=C1CC(c2cc(-c3c4oc(-c5ccc(O)cc5)cc(=O)c4c(O)cc3O)c(O)cc2)Oc2cc(O)cc(O)c12,575.07505,[M+Cl]-,20.0,test,O=C1CC(c2ccc(O)c(-c3c(O)cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc34)c2)Oc2cc(O)cc(O)c21 +553693,O=C1CC(c2cc(-c3c4oc(-c5ccc(O)cc5)cc(=O)c4c(O)cc3O)c(O)cc2)Oc2cc(O)cc(O)c12,575.07505,[M+Cl]-,20.0,test,O=C1CC(c2ccc(O)c(-c3c(O)cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc34)c2)Oc2cc(O)cc(O)c21 +553694,O=C1CC(c2cc(-c3c4oc(-c5ccc(O)cc5)cc(=O)c4c(O)cc3O)c(O)cc2)Oc2cc(O)cc(O)c12,575.07505,[M+Cl]-,60.0,test,O=C1CC(c2ccc(O)c(-c3c(O)cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc34)c2)Oc2cc(O)cc(O)c21 +553695,O=C1CC(c2cc(-c3c4oc(-c5ccc(O)cc5)cc(=O)c4c(O)cc3O)c(O)cc2)Oc2cc(O)cc(O)c12,575.07505,[M+Cl]-,20.0,test,O=C1CC(c2ccc(O)c(-c3c(O)cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc34)c2)Oc2cc(O)cc(O)c21 +553696,O=C1CC(c2cc(-c3c4oc(-c5ccc(O)cc5)cc(=O)c4c(O)cc3O)c(O)cc2)Oc2cc(O)cc(O)c12,541.11292,[M+H]+,20.0,test,O=C1CC(c2ccc(O)c(-c3c(O)cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc34)c2)Oc2cc(O)cc(O)c21 +553697,O=C1CC(c2cc(-c3c4oc(-c5ccc(O)cc5)cc(=O)c4c(O)cc3O)c(O)cc2)Oc2cc(O)cc(O)c12,541.11292,[M+H]+,20.0,test,O=C1CC(c2ccc(O)c(-c3c(O)cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc34)c2)Oc2cc(O)cc(O)c21 +553698,O=C1CC(c2cc(-c3c4oc(-c5ccc(O)cc5)cc(=O)c4c(O)cc3O)c(O)cc2)Oc2cc(O)cc(O)c12,541.11292,[M+H]+,60.0,test,O=C1CC(c2ccc(O)c(-c3c(O)cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc34)c2)Oc2cc(O)cc(O)c21 +553699,O=C1CC(c2cc(-c3c4oc(-c5ccc(O)cc5)cc(=O)c4c(O)cc3O)c(O)cc2)Oc2cc(O)cc(O)c12,541.11292,[M+H]+,20.0,test,O=C1CC(c2ccc(O)c(-c3c(O)cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc34)c2)Oc2cc(O)cc(O)c21 +553700,O=C1CC(c2cc(-c3c4oc(-c5ccc(O)cc5)cc(=O)c4c(O)cc3O)c(O)cc2)Oc2cc(O)cc(O)c12,541.11292,[M+H]+,45.0,test,O=C1CC(c2ccc(O)c(-c3c(O)cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc34)c2)Oc2cc(O)cc(O)c21 +553701,O=C1CC(c2cc(-c3c4oc(-c5ccc(O)cc5)cc(=O)c4c(O)cc3O)c(O)cc2)Oc2cc(O)cc(O)c12,541.11292,[M+H]+,60.0,test,O=C1CC(c2ccc(O)c(-c3c(O)cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc34)c2)Oc2cc(O)cc(O)c21 +553702,O=C1CC(c2cc(-c3c4oc(-c5ccc(O)cc5)cc(=O)c4c(O)cc3O)c(O)cc2)Oc2cc(O)cc(O)c12,541.11292,[M+H]+,45.0,test,O=C1CC(c2ccc(O)c(-c3c(O)cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc34)c2)Oc2cc(O)cc(O)c21 +553703,O=C1c2c(O)cc(O)cc2O[C@@H](c2ccc(O)cc2)[C@@H]1c1c2oc(-c3ccc(O)cc3)cc(=O)c2c(O)cc1O,541.11292,[M+H]+,20.0,test,O=C1c2c(O)cc(O)cc2O[C@@H](c2ccc(O)cc2)[C@@H]1c1c(O)cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc12 +553704,O=C1c2c(O)cc(O)cc2O[C@@H](c2ccc(O)cc2)[C@@H]1c1c2oc(-c3ccc(O)cc3)cc(=O)c2c(O)cc1O,541.11292,[M+H]+,20.0,test,O=C1c2c(O)cc(O)cc2O[C@@H](c2ccc(O)cc2)[C@@H]1c1c(O)cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc12 +553705,O=C1c2c(O)cc(O)cc2O[C@@H](c2ccc(O)cc2)[C@@H]1c1c2oc(-c3ccc(O)cc3)cc(=O)c2c(O)cc1O,541.11292,[M+H]+,30.0,test,O=C1c2c(O)cc(O)cc2O[C@@H](c2ccc(O)cc2)[C@@H]1c1c(O)cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc12 +553706,O=C1c2c(O)cc(O)cc2O[C@@H](c2ccc(O)cc2)[C@@H]1c1c2oc(-c3ccc(O)cc3)cc(=O)c2c(O)cc1O,541.11292,[M+H]+,60.0,test,O=C1c2c(O)cc(O)cc2O[C@@H](c2ccc(O)cc2)[C@@H]1c1c(O)cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc12 +553707,O=C1c2c(O)cc(O)cc2O[C@@H](c2ccc(O)cc2)[C@@H]1c1c2oc(-c3ccc(O)cc3)cc(=O)c2c(O)cc1O,541.11292,[M+H]+,15.0,test,O=C1c2c(O)cc(O)cc2O[C@@H](c2ccc(O)cc2)[C@@H]1c1c(O)cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc12 +553708,O=C1c2c(O)cc(O)cc2O[C@@H](c2ccc(O)cc2)[C@@H]1c1c2oc(-c3ccc(O)cc3)cc(=O)c2c(O)cc1O,541.11292,[M+H]+,20.0,test,O=C1c2c(O)cc(O)cc2O[C@@H](c2ccc(O)cc2)[C@@H]1c1c(O)cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc12 +553709,O=C1c2c(O)cc(O)cc2O[C@@H](c2ccc(O)cc2)[C@@H]1c1c2oc(-c3ccc(O)cc3)cc(=O)c2c(O)cc1O,541.11292,[M+H]+,60.0,test,O=C1c2c(O)cc(O)cc2O[C@@H](c2ccc(O)cc2)[C@@H]1c1c(O)cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc12 +553710,O=C1c2c(O)cc(O)cc2O[C@@H](c2ccc(O)cc2)[C@@H]1c1c2oc(-c3ccc(O)cc3)cc(=O)c2c(O)cc1O,541.11292,[M+H]+,20.0,test,O=C1c2c(O)cc(O)cc2O[C@@H](c2ccc(O)cc2)[C@@H]1c1c(O)cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc12 +553711,C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1,559.22747,[M-H]-,15.0,test,C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1 +553712,C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1,559.22747,[M-H]-,15.0,test,C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1 +553713,C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1,559.22747,[M-H]-,20.0,test,C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1 +553714,C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1,559.22747,[M-H]-,60.0,test,C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1 +553715,C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1,559.22747,[M-H]-,15.0,test,C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1 +553716,C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1,595.20415,[M+Cl]-,20.0,test,C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1 +553717,C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1,595.20415,[M+Cl]-,20.0,test,C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1 +553718,C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1,595.20415,[M+Cl]-,60.0,test,C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1 +553719,C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1,595.20415,[M+Cl]-,15.0,test,C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1 +553720,C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1,595.20415,[M+Cl]-,20.0,test,C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1 +553721,C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1,605.23295,[M+FA]-,20.0,test,C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1 +553722,C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1,605.23295,[M+FA]-,20.0,test,C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1 +553723,C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1,605.23295,[M+FA]-,60.0,test,C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1 +553724,C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1,605.23295,[M+FA]-,15.0,test,C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1 +553725,C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1,605.23295,[M+FA]-,20.0,test,C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1 +553726,C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1,561.24202,[M+H]+,20.0,test,C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1 +553727,C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1,561.24202,[M+H]+,20.0,test,C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1 +553728,C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1,561.24202,[M+H]+,60.0,test,C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1 +553729,C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1,561.24202,[M+H]+,20.0,test,C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1 +553730,C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1,561.24202,[M+H]+,45.0,test,C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1 +553731,C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1,559.22747,[M-H]-,20.0,test,C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1 +553732,C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1,559.22747,[M-H]-,20.0,test,C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1 +553733,C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1,559.22747,[M-H]-,60.0,test,C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1 +553734,C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1,559.22747,[M-H]-,15.0,test,C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1 +553735,C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1,559.22747,[M-H]-,20.0,test,C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1 +553736,C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1,559.22747,[M-H]-,60.0,test,C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1 +553737,C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1,559.22747,[M-H]-,15.0,test,C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1 +553738,C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1,559.22747,[M-H]-,20.0,test,C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1 +553739,C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1,595.20415,[M+Cl]-,20.0,test,C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1 +553740,C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1,595.20415,[M+Cl]-,20.0,test,C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1 +553741,C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1,595.20415,[M+Cl]-,60.0,test,C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1 +553742,C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1,595.20415,[M+Cl]-,15.0,test,C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1 +553743,C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1,595.20415,[M+Cl]-,20.0,test,C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1 +553744,C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1,605.23295,[M+FA]-,20.0,test,C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1 +553745,C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1,605.23295,[M+FA]-,20.0,test,C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1 +553746,C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1,605.23295,[M+FA]-,60.0,test,C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1 +553747,C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1,605.23295,[M+FA]-,15.0,test,C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1 +553748,C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1,605.23295,[M+FA]-,20.0,test,C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1 +553749,C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1,605.23295,[M+FA]-,60.0,test,C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1 +553750,C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1,605.23295,[M+FA]-,15.0,test,C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1 +553751,C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1,605.23295,[M+FA]-,20.0,test,C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1 +553752,C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1,595.20415,[M+Cl]-,20.0,test,C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1 +553753,C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1,595.20415,[M+Cl]-,20.0,test,C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1 +553754,C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1,595.20415,[M+Cl]-,60.0,test,C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1 +553755,C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1,595.20415,[M+Cl]-,15.0,test,C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1 +553756,C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1,595.20415,[M+Cl]-,20.0,test,C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1 +553757,C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1,605.23295,[M+FA]-,20.0,test,C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1 +553758,C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1,605.23295,[M+FA]-,20.0,test,C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1 +553759,C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1,605.23295,[M+FA]-,60.0,test,C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1 +553760,C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1,605.23295,[M+FA]-,15.0,test,C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1 +553761,C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1,605.23295,[M+FA]-,20.0,test,C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1 +553762,C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1,561.24202,[M+H]+,20.0,test,C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1 +553763,C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1,561.24202,[M+H]+,20.0,test,C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1 +553764,C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1,561.24202,[M+H]+,60.0,test,C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1 +553765,C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1,561.24202,[M+H]+,20.0,test,C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1 +553766,C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1,561.24202,[M+H]+,45.0,test,C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1 +553767,C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1,561.24202,[M+H]+,60.0,test,C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1 +553768,C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1,561.24202,[M+H]+,20.0,test,C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1 +553769,C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1,561.24202,[M+H]+,45.0,test,C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1 +553770,C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1,561.24202,[M+H]+,20.0,test,C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1 +553771,C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1,561.24202,[M+H]+,20.0,test,C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1 +553772,C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1,561.24202,[M+H]+,60.0,test,C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1 +553773,C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1,561.24202,[M+H]+,20.0,test,C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1 +553774,C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1,561.24202,[M+H]+,45.0,test,C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1 +553775,C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1,561.24202,[M+H]+,60.0,test,C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1 +553776,C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1,561.24202,[M+H]+,20.0,test,C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1 +553777,C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1,561.24202,[M+H]+,45.0,test,C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1 +553778,C[C@H]1CN(c2nc(OCc3c(F)cc(Cl)cc3)ccc2)CCN1Cc1nc2c(cc(C(=O)O)cc2)n1C[C@@H]1CCO1,580.21214,[M+H]+,20.0,test,C[C@H]1CN(c2cccc(OCc3ccc(Cl)cc3F)n2)CCN1Cc1nc2ccc(C(=O)O)cc2n1C[C@@H]1CCO1 +553779,C[C@H]1CN(c2nc(OCc3c(F)cc(Cl)cc3)ccc2)CCN1Cc1nc2c(cc(C(=O)O)cc2)n1C[C@@H]1CCO1,580.21214,[M+H]+,20.0,test,C[C@H]1CN(c2cccc(OCc3ccc(Cl)cc3F)n2)CCN1Cc1nc2ccc(C(=O)O)cc2n1C[C@@H]1CCO1 +553780,C[C@H]1CN(c2nc(OCc3c(F)cc(Cl)cc3)ccc2)CCN1Cc1nc2c(cc(C(=O)O)cc2)n1C[C@@H]1CCO1,580.21214,[M+H]+,30.0,test,C[C@H]1CN(c2cccc(OCc3ccc(Cl)cc3F)n2)CCN1Cc1nc2ccc(C(=O)O)cc2n1C[C@@H]1CCO1 +553781,C[C@H]1CN(c2nc(OCc3c(F)cc(Cl)cc3)ccc2)CCN1Cc1nc2c(cc(C(=O)O)cc2)n1C[C@@H]1CCO1,580.21214,[M+H]+,60.0,test,C[C@H]1CN(c2cccc(OCc3ccc(Cl)cc3F)n2)CCN1Cc1nc2ccc(C(=O)O)cc2n1C[C@@H]1CCO1 +553782,C[C@H]1CN(c2nc(OCc3c(F)cc(Cl)cc3)ccc2)CCN1Cc1nc2c(cc(C(=O)O)cc2)n1C[C@@H]1CCO1,580.21214,[M+H]+,20.0,test,C[C@H]1CN(c2cccc(OCc3ccc(Cl)cc3F)n2)CCN1Cc1nc2ccc(C(=O)O)cc2n1C[C@@H]1CCO1 +553783,C[C@H]1CN(c2nc(OCc3c(F)cc(Cl)cc3)ccc2)CCN1Cc1nc2c(cc(C(=O)O)cc2)n1C[C@@H]1CCO1,580.21214,[M+H]+,45.0,test,C[C@H]1CN(c2cccc(OCc3ccc(Cl)cc3F)n2)CCN1Cc1nc2ccc(C(=O)O)cc2n1C[C@@H]1CCO1 +553784,C[C@H]1CN(c2nc(OCc3c(F)cc(Cl)cc3)ccc2)CCN1Cc1nc2c(cc(C(=O)O)cc2)n1C[C@@H]1CCO1,580.21214,[M+H]+,60.0,test,C[C@H]1CN(c2cccc(OCc3ccc(Cl)cc3F)n2)CCN1Cc1nc2ccc(C(=O)O)cc2n1C[C@@H]1CCO1 +553785,C[C@H]1CN(c2nc(OCc3c(F)cc(Cl)cc3)ccc2)CCN1Cc1nc2c(cc(C(=O)O)cc2)n1C[C@@H]1CCO1,580.21214,[M+H]+,20.0,test,C[C@H]1CN(c2cccc(OCc3ccc(Cl)cc3F)n2)CCN1Cc1nc2ccc(C(=O)O)cc2n1C[C@@H]1CCO1 +553786,Fc1ccc(-n2cc(CCCCN3CCC4(CC3)OCc3ccccc34)c3ccccc32)cc1,455.24932,[M+H]+,20.0,test,Fc1ccc(-n2cc(CCCCN3CCC4(CC3)OCc3ccccc34)c3ccccc32)cc1 +553787,Fc1ccc(-n2cc(CCCCN3CCC4(CC3)OCc3ccccc34)c3ccccc32)cc1,455.24932,[M+H]+,20.0,test,Fc1ccc(-n2cc(CCCCN3CCC4(CC3)OCc3ccccc34)c3ccccc32)cc1 +553788,Fc1ccc(-n2cc(CCCCN3CCC4(CC3)OCc3ccccc34)c3ccccc32)cc1,455.24932,[M+H]+,60.0,test,Fc1ccc(-n2cc(CCCCN3CCC4(CC3)OCc3ccccc34)c3ccccc32)cc1 +553789,Fc1ccc(-n2cc(CCCCN3CCC4(CC3)OCc3ccccc34)c3ccccc32)cc1,455.24932,[M+H]+,20.0,test,Fc1ccc(-n2cc(CCCCN3CCC4(CC3)OCc3ccccc34)c3ccccc32)cc1 +553790,Fc1ccc(-n2cc(CCCCN3CCC4(CC3)OCc3ccccc34)c3ccccc32)cc1,455.24932,[M+H]+,45.0,test,Fc1ccc(-n2cc(CCCCN3CCC4(CC3)OCc3ccccc34)c3ccccc32)cc1 +553791,Fc1ccc(-n2cc(CCCCN3CCC4(CC3)OCc3ccccc34)c3ccccc32)cc1,455.24932,[M+H]+,60.0,test,Fc1ccc(-n2cc(CCCCN3CCC4(CC3)OCc3ccccc34)c3ccccc32)cc1 +553792,Fc1ccc(-n2cc(CCCCN3CCC4(CC3)OCc3ccccc34)c3ccccc32)cc1,455.24932,[M+H]+,20.0,test,Fc1ccc(-n2cc(CCCCN3CCC4(CC3)OCc3ccccc34)c3ccccc32)cc1 +553793,Fc1ccc(-n2cc(CCCCN3CCC4(CC3)OCc3ccccc34)c3ccccc32)cc1,455.24932,[M+H]+,45.0,test,Fc1ccc(-n2cc(CCCCN3CCC4(CC3)OCc3ccccc34)c3ccccc32)cc1 +553794,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1C=C[C@]21C=C([C@H](C)OC(=O)/C=C/c2ccc(O)cc2)C(=O)O1,617.18648,[M+H]+,20.0,test,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1C=C[C@]21C=C([C@H](C)OC(=O)/C=C/c2ccc(O)cc2)C(=O)O1 +553795,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1C=C[C@]21C=C([C@H](C)OC(=O)/C=C/c2ccc(O)cc2)C(=O)O1,617.18648,[M+H]+,20.0,test,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1C=C[C@]21C=C([C@H](C)OC(=O)/C=C/c2ccc(O)cc2)C(=O)O1 +553796,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1C=C[C@]21C=C([C@H](C)OC(=O)/C=C/c2ccc(O)cc2)C(=O)O1,617.18648,[M+H]+,60.0,test,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1C=C[C@]21C=C([C@H](C)OC(=O)/C=C/c2ccc(O)cc2)C(=O)O1 +553797,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1C=C[C@]21C=C([C@H](C)OC(=O)/C=C/c2ccc(O)cc2)C(=O)O1,617.18648,[M+H]+,15.0,test,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1C=C[C@]21C=C([C@H](C)OC(=O)/C=C/c2ccc(O)cc2)C(=O)O1 +553798,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1C=C[C@]21C=C([C@H](C)OC(=O)/C=C/c2ccc(O)cc2)C(=O)O1,617.18648,[M+H]+,20.0,test,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1C=C[C@]21C=C([C@H](C)OC(=O)/C=C/c2ccc(O)cc2)C(=O)O1 +553799,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1C=C[C@]21C=C([C@H](C)OC(=O)/C=C/c2ccc(O)cc2)C(=O)O1,634.21303,[M+NH4]+,20.0,test,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1C=C[C@]21C=C([C@H](C)OC(=O)/C=C/c2ccc(O)cc2)C(=O)O1 +553800,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1C=C[C@]21C=C([C@H](C)OC(=O)/C=C/c2ccc(O)cc2)C(=O)O1,634.21303,[M+NH4]+,20.0,test,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1C=C[C@]21C=C([C@H](C)OC(=O)/C=C/c2ccc(O)cc2)C(=O)O1 +553801,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1C=C[C@]21C=C([C@H](C)OC(=O)/C=C/c2ccc(O)cc2)C(=O)O1,634.21303,[M+NH4]+,60.0,test,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1C=C[C@]21C=C([C@H](C)OC(=O)/C=C/c2ccc(O)cc2)C(=O)O1 +553802,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1C=C[C@]21C=C([C@H](C)OC(=O)/C=C/c2ccc(O)cc2)C(=O)O1,634.21303,[M+NH4]+,15.0,test,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1C=C[C@]21C=C([C@H](C)OC(=O)/C=C/c2ccc(O)cc2)C(=O)O1 +553803,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1C=C[C@]21C=C([C@H](C)OC(=O)/C=C/c2ccc(O)cc2)C(=O)O1,634.21303,[M+NH4]+,20.0,test,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1C=C[C@]21C=C([C@H](C)OC(=O)/C=C/c2ccc(O)cc2)C(=O)O1 +553804,COc1c(OC)c(OC)c2c(c1)[C@H](OC(=O)c1ccccc1)[C@@](C)(O)[C@@H](C)Cc1cc3c(OCO3)c(OC)c1-2,554.23846,[M+NH4]+,20.0,test,COc1cc2c(c(OC)c1OC)-c1c(cc3c(c1OC)OCO3)C[C@H](C)[C@](C)(O)[C@H]2OC(=O)c1ccccc1 +553805,COc1c(OC)c(OC)c2c(c1)[C@H](OC(=O)c1ccccc1)[C@@](C)(O)[C@@H](C)Cc1cc3c(OCO3)c(OC)c1-2,554.23846,[M+NH4]+,20.0,test,COc1cc2c(c(OC)c1OC)-c1c(cc3c(c1OC)OCO3)C[C@H](C)[C@](C)(O)[C@H]2OC(=O)c1ccccc1 +553806,COc1c(OC)c(OC)c2c(c1)[C@H](OC(=O)c1ccccc1)[C@@](C)(O)[C@@H](C)Cc1cc3c(OCO3)c(OC)c1-2,554.23846,[M+NH4]+,60.0,test,COc1cc2c(c(OC)c1OC)-c1c(cc3c(c1OC)OCO3)C[C@H](C)[C@](C)(O)[C@H]2OC(=O)c1ccccc1 +553807,COc1c(OC)c(OC)c2c(c1)[C@H](OC(=O)c1ccccc1)[C@@](C)(O)[C@@H](C)Cc1cc3c(OCO3)c(OC)c1-2,554.23846,[M+NH4]+,15.0,test,COc1cc2c(c(OC)c1OC)-c1c(cc3c(c1OC)OCO3)C[C@H](C)[C@](C)(O)[C@H]2OC(=O)c1ccccc1 +553808,COc1c(OC)c(OC)c2c(c1)[C@H](OC(=O)c1ccccc1)[C@@](C)(O)[C@@H](C)Cc1cc3c(OCO3)c(OC)c1-2,554.23846,[M+NH4]+,20.0,test,COc1cc2c(c(OC)c1OC)-c1c(cc3c(c1OC)OCO3)C[C@H](C)[C@](C)(O)[C@H]2OC(=O)c1ccccc1 +553809,COc1c(OC)c(OC)c2c(c1)C[C@H](C)[C@](C)(O)[C@@H](OC(=O)c1ccccc1)c1cc3c(OCO3)c(OC)c1-2,554.23846,[M+NH4]+,20.0,test,COc1cc2c(c(OC)c1OC)-c1c(cc3c(c1OC)OCO3)[C@H](OC(=O)c1ccccc1)[C@@](C)(O)[C@@H](C)C2 +553810,COc1c(OC)c(OC)c2c(c1)C[C@H](C)[C@](C)(O)[C@@H](OC(=O)c1ccccc1)c1cc3c(OCO3)c(OC)c1-2,554.23846,[M+NH4]+,20.0,test,COc1cc2c(c(OC)c1OC)-c1c(cc3c(c1OC)OCO3)[C@H](OC(=O)c1ccccc1)[C@@](C)(O)[C@@H](C)C2 +553811,COc1c(OC)c(OC)c2c(c1)C[C@H](C)[C@](C)(O)[C@@H](OC(=O)c1ccccc1)c1cc3c(OCO3)c(OC)c1-2,554.23846,[M+NH4]+,60.0,test,COc1cc2c(c(OC)c1OC)-c1c(cc3c(c1OC)OCO3)[C@H](OC(=O)c1ccccc1)[C@@](C)(O)[C@@H](C)C2 +553812,COc1c(OC)c(OC)c2c(c1)C[C@H](C)[C@](C)(O)[C@@H](OC(=O)c1ccccc1)c1cc3c(OCO3)c(OC)c1-2,554.23846,[M+NH4]+,15.0,test,COc1cc2c(c(OC)c1OC)-c1c(cc3c(c1OC)OCO3)[C@H](OC(=O)c1ccccc1)[C@@](C)(O)[C@@H](C)C2 +553813,COc1c(OC)c(OC)c2c(c1)C[C@H](C)[C@](C)(O)[C@@H](OC(=O)c1ccccc1)c1cc3c(OCO3)c(OC)c1-2,554.23846,[M+NH4]+,20.0,test,COc1cc2c(c(OC)c1OC)-c1c(cc3c(c1OC)OCO3)[C@H](OC(=O)c1ccccc1)[C@@](C)(O)[C@@H](C)C2 +553814,Cc1c(-c2cnc3c4c(cc(C(C)(C)O)cc4)n([C@H](c4ccccc4)C4CCOCC4)c3c2)n(C)nn1,540.26163,[M+FA]-,20.0,test,Cc1nnn(C)c1-c1cnc2c3ccc(C(C)(C)O)cc3n([C@H](c3ccccc3)C3CCOCC3)c2c1 +553815,Cc1c(-c2cnc3c4c(cc(C(C)(C)O)cc4)n([C@H](c4ccccc4)C4CCOCC4)c3c2)n(C)nn1,540.26163,[M+FA]-,15.0,test,Cc1nnn(C)c1-c1cnc2c3ccc(C(C)(C)O)cc3n([C@H](c3ccccc3)C3CCOCC3)c2c1 +553816,Cc1c(-c2cnc3c4c(cc(C(C)(C)O)cc4)n([C@H](c4ccccc4)C4CCOCC4)c3c2)n(C)nn1,540.26163,[M+FA]-,20.0,test,Cc1nnn(C)c1-c1cnc2c3ccc(C(C)(C)O)cc3n([C@H](c3ccccc3)C3CCOCC3)c2c1 +553817,Cc1c(-c2cnc3c4c(cc(C(C)(C)O)cc4)n([C@H](c4ccccc4)C4CCOCC4)c3c2)n(C)nn1,540.26163,[M+FA]-,20.0,test,Cc1nnn(C)c1-c1cnc2c3ccc(C(C)(C)O)cc3n([C@H](c3ccccc3)C3CCOCC3)c2c1 +553818,Cc1c(-c2cnc3c4c(cc(C(C)(C)O)cc4)n([C@H](c4ccccc4)C4CCOCC4)c3c2)n(C)nn1,496.2707,[M+H]+,20.0,test,Cc1nnn(C)c1-c1cnc2c3ccc(C(C)(C)O)cc3n([C@H](c3ccccc3)C3CCOCC3)c2c1 +553819,Cc1c(-c2cnc3c4c(cc(C(C)(C)O)cc4)n([C@H](c4ccccc4)C4CCOCC4)c3c2)n(C)nn1,496.2707,[M+H]+,20.0,test,Cc1nnn(C)c1-c1cnc2c3ccc(C(C)(C)O)cc3n([C@H](c3ccccc3)C3CCOCC3)c2c1 +553820,Cc1c(-c2cnc3c4c(cc(C(C)(C)O)cc4)n([C@H](c4ccccc4)C4CCOCC4)c3c2)n(C)nn1,496.2707,[M+H]+,60.0,test,Cc1nnn(C)c1-c1cnc2c3ccc(C(C)(C)O)cc3n([C@H](c3ccccc3)C3CCOCC3)c2c1 +553821,Cc1c(-c2cnc3c4c(cc(C(C)(C)O)cc4)n([C@H](c4ccccc4)C4CCOCC4)c3c2)n(C)nn1,496.2707,[M+H]+,20.0,test,Cc1nnn(C)c1-c1cnc2c3ccc(C(C)(C)O)cc3n([C@H](c3ccccc3)C3CCOCC3)c2c1 +553822,Cc1c(-c2cnc3c4c(cc(C(C)(C)O)cc4)n([C@H](c4ccccc4)C4CCOCC4)c3c2)n(C)nn1,496.2707,[M+H]+,45.0,test,Cc1nnn(C)c1-c1cnc2c3ccc(C(C)(C)O)cc3n([C@H](c3ccccc3)C3CCOCC3)c2c1 +553823,COC(OC)C1CCN(c2ccc([C@@H]3c4ccc(O)cc4CC[C@@H]3c3ccccc3)cc2)CC1,458.26897,[M+H]+,20.0,test,COC(OC)C1CCN(c2ccc([C@@H]3c4ccc(O)cc4CC[C@@H]3c3ccccc3)cc2)CC1 +553824,COC(OC)C1CCN(c2ccc([C@@H]3c4ccc(O)cc4CC[C@@H]3c3ccccc3)cc2)CC1,458.26897,[M+H]+,20.0,test,COC(OC)C1CCN(c2ccc([C@@H]3c4ccc(O)cc4CC[C@@H]3c3ccccc3)cc2)CC1 +553825,COC(OC)C1CCN(c2ccc([C@@H]3c4ccc(O)cc4CC[C@@H]3c3ccccc3)cc2)CC1,458.26897,[M+H]+,60.0,test,COC(OC)C1CCN(c2ccc([C@@H]3c4ccc(O)cc4CC[C@@H]3c3ccccc3)cc2)CC1 +553826,COC(OC)C1CCN(c2ccc([C@@H]3c4ccc(O)cc4CC[C@@H]3c3ccccc3)cc2)CC1,458.26897,[M+H]+,30.0,test,COC(OC)C1CCN(c2ccc([C@@H]3c4ccc(O)cc4CC[C@@H]3c3ccccc3)cc2)CC1 +553827,COC(OC)C1CCN(c2ccc([C@@H]3c4ccc(O)cc4CC[C@@H]3c3ccccc3)cc2)CC1,458.26897,[M+H]+,20.0,test,COC(OC)C1CCN(c2ccc([C@@H]3c4ccc(O)cc4CC[C@@H]3c3ccccc3)cc2)CC1 +553828,COC(OC)C1CCN(c2ccc([C@@H]3c4ccc(O)cc4CC[C@@H]3c3ccccc3)cc2)CC1,458.26897,[M+H]+,60.0,test,COC(OC)C1CCN(c2ccc([C@@H]3c4ccc(O)cc4CC[C@@H]3c3ccccc3)cc2)CC1 +553829,COC(OC)C1CCN(c2ccc([C@@H]3c4ccc(O)cc4CC[C@@H]3c3ccccc3)cc2)CC1,458.26897,[M+H]+,20.0,test,COC(OC)C1CCN(c2ccc([C@@H]3c4ccc(O)cc4CC[C@@H]3c3ccccc3)cc2)CC1 +553830,COC(OC)C1CCN(c2ccc([C@@H]3c4ccc(O)cc4CC[C@@H]3c3ccccc3)cc2)CC1,458.26897,[M+H]+,30.0,test,COC(OC)C1CCN(c2ccc([C@@H]3c4ccc(O)cc4CC[C@@H]3c3ccccc3)cc2)CC1 +553831,CCOC(=O)c1cc(NC(=O)CCCCCCCSc2nnc(Cc3nn(C)c(=O)c4ccccc34)n2C)ccc1,575.2446,[M-H]-,20.0,test,CCOC(=O)c1cccc(NC(=O)CCCCCCCSc2nnc(Cc3nn(C)c(=O)c4ccccc34)n2C)c1 +553832,CCOC(=O)c1cc(NC(=O)CCCCCCCSc2nnc(Cc3nn(C)c(=O)c4ccccc34)n2C)ccc1,575.2446,[M-H]-,20.0,test,CCOC(=O)c1cccc(NC(=O)CCCCCCCSc2nnc(Cc3nn(C)c(=O)c4ccccc34)n2C)c1 +553833,CCOC(=O)c1cc(NC(=O)CCCCCCCSc2nnc(Cc3nn(C)c(=O)c4ccccc34)n2C)ccc1,575.2446,[M-H]-,60.0,test,CCOC(=O)c1cccc(NC(=O)CCCCCCCSc2nnc(Cc3nn(C)c(=O)c4ccccc34)n2C)c1 +553834,CCOC(=O)c1cc(NC(=O)CCCCCCCSc2nnc(Cc3nn(C)c(=O)c4ccccc34)n2C)ccc1,575.2446,[M-H]-,30.0,test,CCOC(=O)c1cccc(NC(=O)CCCCCCCSc2nnc(Cc3nn(C)c(=O)c4ccccc34)n2C)c1 +553835,CCOC(=O)c1cc(NC(=O)CCCCCCCSc2nnc(Cc3nn(C)c(=O)c4ccccc34)n2C)ccc1,575.2446,[M-H]-,20.0,test,CCOC(=O)c1cccc(NC(=O)CCCCCCCSc2nnc(Cc3nn(C)c(=O)c4ccccc34)n2C)c1 +553836,CCOC(=O)c1cc(NC(=O)CCCCCCCSc2nnc(Cc3nn(C)c(=O)c4ccccc34)n2C)ccc1,611.22128,[M+Cl]-,20.0,test,CCOC(=O)c1cccc(NC(=O)CCCCCCCSc2nnc(Cc3nn(C)c(=O)c4ccccc34)n2C)c1 +553837,CCOC(=O)c1cc(NC(=O)CCCCCCCSc2nnc(Cc3nn(C)c(=O)c4ccccc34)n2C)ccc1,611.22128,[M+Cl]-,20.0,test,CCOC(=O)c1cccc(NC(=O)CCCCCCCSc2nnc(Cc3nn(C)c(=O)c4ccccc34)n2C)c1 +553838,CCOC(=O)c1cc(NC(=O)CCCCCCCSc2nnc(Cc3nn(C)c(=O)c4ccccc34)n2C)ccc1,611.22128,[M+Cl]-,60.0,test,CCOC(=O)c1cccc(NC(=O)CCCCCCCSc2nnc(Cc3nn(C)c(=O)c4ccccc34)n2C)c1 +553839,CCOC(=O)c1cc(NC(=O)CCCCCCCSc2nnc(Cc3nn(C)c(=O)c4ccccc34)n2C)ccc1,611.22128,[M+Cl]-,30.0,test,CCOC(=O)c1cccc(NC(=O)CCCCCCCSc2nnc(Cc3nn(C)c(=O)c4ccccc34)n2C)c1 +553840,CCOC(=O)c1cc(NC(=O)CCCCCCCSc2nnc(Cc3nn(C)c(=O)c4ccccc34)n2C)ccc1,611.22128,[M+Cl]-,20.0,test,CCOC(=O)c1cccc(NC(=O)CCCCCCCSc2nnc(Cc3nn(C)c(=O)c4ccccc34)n2C)c1 +553841,CCOC(=O)c1cc(NC(=O)CCCCCCCSc2nnc(Cc3nn(C)c(=O)c4ccccc34)n2C)ccc1,621.25008,[M+FA]-,20.0,test,CCOC(=O)c1cccc(NC(=O)CCCCCCCSc2nnc(Cc3nn(C)c(=O)c4ccccc34)n2C)c1 +553842,CCOC(=O)c1cc(NC(=O)CCCCCCCSc2nnc(Cc3nn(C)c(=O)c4ccccc34)n2C)ccc1,621.25008,[M+FA]-,20.0,test,CCOC(=O)c1cccc(NC(=O)CCCCCCCSc2nnc(Cc3nn(C)c(=O)c4ccccc34)n2C)c1 +553843,CCOC(=O)c1cc(NC(=O)CCCCCCCSc2nnc(Cc3nn(C)c(=O)c4ccccc34)n2C)ccc1,621.25008,[M+FA]-,60.0,test,CCOC(=O)c1cccc(NC(=O)CCCCCCCSc2nnc(Cc3nn(C)c(=O)c4ccccc34)n2C)c1 +553844,CCOC(=O)c1cc(NC(=O)CCCCCCCSc2nnc(Cc3nn(C)c(=O)c4ccccc34)n2C)ccc1,621.25008,[M+FA]-,15.0,test,CCOC(=O)c1cccc(NC(=O)CCCCCCCSc2nnc(Cc3nn(C)c(=O)c4ccccc34)n2C)c1 +553845,CCOC(=O)c1cc(NC(=O)CCCCCCCSc2nnc(Cc3nn(C)c(=O)c4ccccc34)n2C)ccc1,621.25008,[M+FA]-,20.0,test,CCOC(=O)c1cccc(NC(=O)CCCCCCCSc2nnc(Cc3nn(C)c(=O)c4ccccc34)n2C)c1 +553846,CCOC(=O)c1cc(NC(=O)CCCCCCCSc2nnc(Cc3nn(C)c(=O)c4ccccc34)n2C)ccc1,621.25008,[M+FA]-,60.0,test,CCOC(=O)c1cccc(NC(=O)CCCCCCCSc2nnc(Cc3nn(C)c(=O)c4ccccc34)n2C)c1 +553847,CCOC(=O)c1cc(NC(=O)CCCCCCCSc2nnc(Cc3nn(C)c(=O)c4ccccc34)n2C)ccc1,621.25008,[M+FA]-,20.0,test,CCOC(=O)c1cccc(NC(=O)CCCCCCCSc2nnc(Cc3nn(C)c(=O)c4ccccc34)n2C)c1 +553848,CCOC(=O)c1cc(NC(=O)CCCCCCCSc2nnc(Cc3nn(C)c(=O)c4ccccc34)n2C)ccc1,577.25915,[M+H]+,20.0,test,CCOC(=O)c1cccc(NC(=O)CCCCCCCSc2nnc(Cc3nn(C)c(=O)c4ccccc34)n2C)c1 +553849,CCOC(=O)c1cc(NC(=O)CCCCCCCSc2nnc(Cc3nn(C)c(=O)c4ccccc34)n2C)ccc1,577.25915,[M+H]+,20.0,test,CCOC(=O)c1cccc(NC(=O)CCCCCCCSc2nnc(Cc3nn(C)c(=O)c4ccccc34)n2C)c1 +553850,CCOC(=O)c1cc(NC(=O)CCCCCCCSc2nnc(Cc3nn(C)c(=O)c4ccccc34)n2C)ccc1,577.25915,[M+H]+,60.0,test,CCOC(=O)c1cccc(NC(=O)CCCCCCCSc2nnc(Cc3nn(C)c(=O)c4ccccc34)n2C)c1 +553851,CCOC(=O)c1cc(NC(=O)CCCCCCCSc2nnc(Cc3nn(C)c(=O)c4ccccc34)n2C)ccc1,577.25915,[M+H]+,20.0,test,CCOC(=O)c1cccc(NC(=O)CCCCCCCSc2nnc(Cc3nn(C)c(=O)c4ccccc34)n2C)c1 +553852,CCOC(=O)c1cc(NC(=O)CCCCCCCSc2nnc(Cc3nn(C)c(=O)c4ccccc34)n2C)ccc1,577.25915,[M+H]+,45.0,test,CCOC(=O)c1cccc(NC(=O)CCCCCCCSc2nnc(Cc3nn(C)c(=O)c4ccccc34)n2C)c1 +553853,CCOC(=O)c1cc(NC(=O)CCCCCCCSc2nnc(Cc3nn(C)c(=O)c4ccccc34)n2C)ccc1,577.25915,[M+H]+,60.0,test,CCOC(=O)c1cccc(NC(=O)CCCCCCCSc2nnc(Cc3nn(C)c(=O)c4ccccc34)n2C)c1 +553854,CCOC(=O)c1cc(NC(=O)CCCCCCCSc2nnc(Cc3nn(C)c(=O)c4ccccc34)n2C)ccc1,577.25915,[M+H]+,20.0,test,CCOC(=O)c1cccc(NC(=O)CCCCCCCSc2nnc(Cc3nn(C)c(=O)c4ccccc34)n2C)c1 +553855,CCOC(=O)c1cc(NC(=O)CCCCCCCSc2nnc(Cc3nn(C)c(=O)c4ccccc34)n2C)ccc1,577.25915,[M+H]+,45.0,test,CCOC(=O)c1cccc(NC(=O)CCCCCCCSc2nnc(Cc3nn(C)c(=O)c4ccccc34)n2C)c1 +553856,CC[N+]1(C/C2=C/CCCCCC2)CCC(NC(=O)C2c3c(ccc(Cl)c3)Oc3c2cc(Cl)cc3)CC1,527.22266,[M]+,20.0,test,CC[N+]1(C/C2=C/CCCCCC2)CCC(NC(=O)C2c3cc(Cl)ccc3Oc3ccc(Cl)cc32)CC1 +553857,CC[N+]1(C/C2=C/CCCCCC2)CCC(NC(=O)C2c3c(ccc(Cl)c3)Oc3c2cc(Cl)cc3)CC1,527.22266,[M]+,20.0,test,CC[N+]1(C/C2=C/CCCCCC2)CCC(NC(=O)C2c3cc(Cl)ccc3Oc3ccc(Cl)cc32)CC1 +553858,CC[N+]1(C/C2=C/CCCCCC2)CCC(NC(=O)C2c3c(ccc(Cl)c3)Oc3c2cc(Cl)cc3)CC1,527.22266,[M]+,60.0,test,CC[N+]1(C/C2=C/CCCCCC2)CCC(NC(=O)C2c3cc(Cl)ccc3Oc3ccc(Cl)cc32)CC1 +553859,CC[N+]1(C/C2=C/CCCCCC2)CCC(NC(=O)C2c3c(ccc(Cl)c3)Oc3c2cc(Cl)cc3)CC1,527.22266,[M]+,30.0,test,CC[N+]1(C/C2=C/CCCCCC2)CCC(NC(=O)C2c3cc(Cl)ccc3Oc3ccc(Cl)cc32)CC1 +553860,CC[N+]1(C/C2=C/CCCCCC2)CCC(NC(=O)C2c3c(ccc(Cl)c3)Oc3c2cc(Cl)cc3)CC1,527.22266,[M]+,20.0,test,CC[N+]1(C/C2=C/CCCCCC2)CCC(NC(=O)C2c3cc(Cl)ccc3Oc3ccc(Cl)cc32)CC1 +553861,CNc1nccc(CN(C2CCC(N)CC2)S(=O)(=O)c2ccc(S(=O)(=O)N(Cc3ccc(Cl)cc3)C3CCCC3)cc2)n1,691.21448,[M+FA]-,20.0,test,CNc1nccc(CN(C2CCC(N)CC2)S(=O)(=O)c2ccc(S(=O)(=O)N(Cc3ccc(Cl)cc3)C3CCCC3)cc2)n1 +553862,CNc1nccc(CN(C2CCC(N)CC2)S(=O)(=O)c2ccc(S(=O)(=O)N(Cc3ccc(Cl)cc3)C3CCCC3)cc2)n1,691.21448,[M+FA]-,20.0,test,CNc1nccc(CN(C2CCC(N)CC2)S(=O)(=O)c2ccc(S(=O)(=O)N(Cc3ccc(Cl)cc3)C3CCCC3)cc2)n1 +553863,CNc1nccc(CN(C2CCC(N)CC2)S(=O)(=O)c2ccc(S(=O)(=O)N(Cc3ccc(Cl)cc3)C3CCCC3)cc2)n1,691.21448,[M+FA]-,60.0,test,CNc1nccc(CN(C2CCC(N)CC2)S(=O)(=O)c2ccc(S(=O)(=O)N(Cc3ccc(Cl)cc3)C3CCCC3)cc2)n1 +553864,CNc1nccc(CN(C2CCC(N)CC2)S(=O)(=O)c2ccc(S(=O)(=O)N(Cc3ccc(Cl)cc3)C3CCCC3)cc2)n1,691.21448,[M+FA]-,15.0,test,CNc1nccc(CN(C2CCC(N)CC2)S(=O)(=O)c2ccc(S(=O)(=O)N(Cc3ccc(Cl)cc3)C3CCCC3)cc2)n1 +553865,CNc1nccc(CN(C2CCC(N)CC2)S(=O)(=O)c2ccc(S(=O)(=O)N(Cc3ccc(Cl)cc3)C3CCCC3)cc2)n1,691.21448,[M+FA]-,20.0,test,CNc1nccc(CN(C2CCC(N)CC2)S(=O)(=O)c2ccc(S(=O)(=O)N(Cc3ccc(Cl)cc3)C3CCCC3)cc2)n1 +553866,CNc1nccc(CN(C2CCC(N)CC2)S(=O)(=O)c2ccc(S(=O)(=O)N(Cc3ccc(Cl)cc3)C3CCCC3)cc2)n1,691.21448,[M+FA]-,20.0,test,CNc1nccc(CN(C2CCC(N)CC2)S(=O)(=O)c2ccc(S(=O)(=O)N(Cc3ccc(Cl)cc3)C3CCCC3)cc2)n1 +553867,CNc1nccc(CN(C2CCC(N)CC2)S(=O)(=O)c2ccc(S(=O)(=O)N(Cc3ccc(Cl)cc3)C3CCCC3)cc2)n1,691.21448,[M+FA]-,20.0,test,CNc1nccc(CN(C2CCC(N)CC2)S(=O)(=O)c2ccc(S(=O)(=O)N(Cc3ccc(Cl)cc3)C3CCCC3)cc2)n1 +553868,CNc1nccc(CN(C2CCC(N)CC2)S(=O)(=O)c2ccc(S(=O)(=O)N(Cc3ccc(Cl)cc3)C3CCCC3)cc2)n1,691.21448,[M+FA]-,60.0,test,CNc1nccc(CN(C2CCC(N)CC2)S(=O)(=O)c2ccc(S(=O)(=O)N(Cc3ccc(Cl)cc3)C3CCCC3)cc2)n1 +553869,CNc1nccc(CN(C2CCC(N)CC2)S(=O)(=O)c2ccc(S(=O)(=O)N(Cc3ccc(Cl)cc3)C3CCCC3)cc2)n1,691.21448,[M+FA]-,15.0,test,CNc1nccc(CN(C2CCC(N)CC2)S(=O)(=O)c2ccc(S(=O)(=O)N(Cc3ccc(Cl)cc3)C3CCCC3)cc2)n1 +553870,CNc1nccc(CN(C2CCC(N)CC2)S(=O)(=O)c2ccc(S(=O)(=O)N(Cc3ccc(Cl)cc3)C3CCCC3)cc2)n1,691.21448,[M+FA]-,20.0,test,CNc1nccc(CN(C2CCC(N)CC2)S(=O)(=O)c2ccc(S(=O)(=O)N(Cc3ccc(Cl)cc3)C3CCCC3)cc2)n1 +553871,CNc1nccc(CN(C2CCC(N)CC2)S(=O)(=O)c2ccc(S(=O)(=O)N(Cc3ccc(Cl)cc3)C3CCCC3)cc2)n1,647.22355,[M+H]+,20.0,test,CNc1nccc(CN(C2CCC(N)CC2)S(=O)(=O)c2ccc(S(=O)(=O)N(Cc3ccc(Cl)cc3)C3CCCC3)cc2)n1 +553872,CNc1nccc(CN(C2CCC(N)CC2)S(=O)(=O)c2ccc(S(=O)(=O)N(Cc3ccc(Cl)cc3)C3CCCC3)cc2)n1,647.22355,[M+H]+,20.0,test,CNc1nccc(CN(C2CCC(N)CC2)S(=O)(=O)c2ccc(S(=O)(=O)N(Cc3ccc(Cl)cc3)C3CCCC3)cc2)n1 +553873,CNc1nccc(CN(C2CCC(N)CC2)S(=O)(=O)c2ccc(S(=O)(=O)N(Cc3ccc(Cl)cc3)C3CCCC3)cc2)n1,647.22355,[M+H]+,60.0,test,CNc1nccc(CN(C2CCC(N)CC2)S(=O)(=O)c2ccc(S(=O)(=O)N(Cc3ccc(Cl)cc3)C3CCCC3)cc2)n1 +553874,CNc1nccc(CN(C2CCC(N)CC2)S(=O)(=O)c2ccc(S(=O)(=O)N(Cc3ccc(Cl)cc3)C3CCCC3)cc2)n1,647.22355,[M+H]+,30.0,test,CNc1nccc(CN(C2CCC(N)CC2)S(=O)(=O)c2ccc(S(=O)(=O)N(Cc3ccc(Cl)cc3)C3CCCC3)cc2)n1 +553875,CNc1nccc(CN(C2CCC(N)CC2)S(=O)(=O)c2ccc(S(=O)(=O)N(Cc3ccc(Cl)cc3)C3CCCC3)cc2)n1,647.22355,[M+H]+,20.0,test,CNc1nccc(CN(C2CCC(N)CC2)S(=O)(=O)c2ccc(S(=O)(=O)N(Cc3ccc(Cl)cc3)C3CCCC3)cc2)n1 +553876,CNc1nccc(CN(C2CCC(N)CC2)S(=O)(=O)c2ccc(S(=O)(=O)N(Cc3ccc(Cl)cc3)C3CCCC3)cc2)n1,647.22355,[M+H]+,20.0,test,CNc1nccc(CN(C2CCC(N)CC2)S(=O)(=O)c2ccc(S(=O)(=O)N(Cc3ccc(Cl)cc3)C3CCCC3)cc2)n1 +553877,CNc1nccc(CN(C2CCC(N)CC2)S(=O)(=O)c2ccc(S(=O)(=O)N(Cc3ccc(Cl)cc3)C3CCCC3)cc2)n1,647.22355,[M+H]+,20.0,test,CNc1nccc(CN(C2CCC(N)CC2)S(=O)(=O)c2ccc(S(=O)(=O)N(Cc3ccc(Cl)cc3)C3CCCC3)cc2)n1 +553878,CNc1nccc(CN(C2CCC(N)CC2)S(=O)(=O)c2ccc(S(=O)(=O)N(Cc3ccc(Cl)cc3)C3CCCC3)cc2)n1,647.22355,[M+H]+,60.0,test,CNc1nccc(CN(C2CCC(N)CC2)S(=O)(=O)c2ccc(S(=O)(=O)N(Cc3ccc(Cl)cc3)C3CCCC3)cc2)n1 +553879,CNc1nccc(CN(C2CCC(N)CC2)S(=O)(=O)c2ccc(S(=O)(=O)N(Cc3ccc(Cl)cc3)C3CCCC3)cc2)n1,647.22355,[M+H]+,30.0,test,CNc1nccc(CN(C2CCC(N)CC2)S(=O)(=O)c2ccc(S(=O)(=O)N(Cc3ccc(Cl)cc3)C3CCCC3)cc2)n1 +553880,CNc1nccc(CN(C2CCC(N)CC2)S(=O)(=O)c2ccc(S(=O)(=O)N(Cc3ccc(Cl)cc3)C3CCCC3)cc2)n1,647.22355,[M+H]+,20.0,test,CNc1nccc(CN(C2CCC(N)CC2)S(=O)(=O)c2ccc(S(=O)(=O)N(Cc3ccc(Cl)cc3)C3CCCC3)cc2)n1 +553881,CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1cc(OC)c(OC)cc1)c1cc(N)ccc1,559.25804,[M+Cl]-,20.0,test,CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(N)c1 +553882,CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1cc(OC)c(OC)cc1)c1cc(N)ccc1,525.29591,[M+H]+,20.0,test,CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(N)c1 +553883,CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1cc(OC)c(OC)cc1)c1cc(N)ccc1,525.29591,[M+H]+,20.0,test,CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(N)c1 +553884,CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1cc(OC)c(OC)cc1)c1cc(N)ccc1,525.29591,[M+H]+,30.0,test,CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(N)c1 +553885,CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1cc(OC)c(OC)cc1)c1cc(N)ccc1,525.29591,[M+H]+,60.0,test,CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(N)c1 +553886,CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1cc(OC)c(OC)cc1)c1cc(N)ccc1,525.29591,[M+H]+,15.0,test,CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(N)c1 +553887,CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1cc(OC)c(OC)cc1)c1cc(N)ccc1,525.29591,[M+H]+,20.0,test,CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(N)c1 +553888,CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1cc(OC)c(OC)cc1)c1cc(N)ccc1,525.29591,[M+H]+,60.0,test,CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(N)c1 +553889,CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1cc(OC)c(OC)cc1)c1cc(N)ccc1,525.29591,[M+H]+,20.0,test,CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(N)c1 +553890,OC[C@H]1O[C@@H](OC(CCCCc2ccc(O)cc2)CCc2ccc(O)cc2)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@@H]1O,593.26035,[M-H]-,20.0,test,OC[C@H]1O[C@@H](OC(CCCCc2ccc(O)cc2)CCc2ccc(O)cc2)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@@H]1O +553891,OC[C@H]1O[C@@H](OC(CCCCc2ccc(O)cc2)CCc2ccc(O)cc2)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@@H]1O,593.26035,[M-H]-,20.0,test,OC[C@H]1O[C@@H](OC(CCCCc2ccc(O)cc2)CCc2ccc(O)cc2)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@@H]1O +553892,OC[C@H]1O[C@@H](OC(CCCCc2ccc(O)cc2)CCc2ccc(O)cc2)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@@H]1O,593.26035,[M-H]-,60.0,test,OC[C@H]1O[C@@H](OC(CCCCc2ccc(O)cc2)CCc2ccc(O)cc2)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@@H]1O +553893,OC[C@H]1O[C@@H](OC(CCCCc2ccc(O)cc2)CCc2ccc(O)cc2)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@@H]1O,593.26035,[M-H]-,20.0,test,OC[C@H]1O[C@@H](OC(CCCCc2ccc(O)cc2)CCc2ccc(O)cc2)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@@H]1O +553894,OC[C@H]1O[C@@H](OC(CCCCc2ccc(O)cc2)CCc2ccc(O)cc2)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@@H]1O,593.26035,[M-H]-,45.0,test,OC[C@H]1O[C@@H](OC(CCCCc2ccc(O)cc2)CCc2ccc(O)cc2)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@@H]1O +553895,OC[C@H]1O[C@@H](OC(CCCCc2ccc(O)cc2)CCc2ccc(O)cc2)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@@H]1O,639.26583,[M+FA]-,20.0,test,OC[C@H]1O[C@@H](OC(CCCCc2ccc(O)cc2)CCc2ccc(O)cc2)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@@H]1O +553896,OC[C@H]1O[C@@H](OC(CCCCc2ccc(O)cc2)CCc2ccc(O)cc2)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@@H]1O,639.26583,[M+FA]-,20.0,test,OC[C@H]1O[C@@H](OC(CCCCc2ccc(O)cc2)CCc2ccc(O)cc2)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@@H]1O +553897,OC[C@H]1O[C@@H](OC(CCCCc2ccc(O)cc2)CCc2ccc(O)cc2)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@@H]1O,639.26583,[M+FA]-,60.0,test,OC[C@H]1O[C@@H](OC(CCCCc2ccc(O)cc2)CCc2ccc(O)cc2)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@@H]1O +553898,OC[C@H]1O[C@@H](OC(CCCCc2ccc(O)cc2)CCc2ccc(O)cc2)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@@H]1O,639.26583,[M+FA]-,60.0,test,OC[C@H]1O[C@@H](OC(CCCCc2ccc(O)cc2)CCc2ccc(O)cc2)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@@H]1O +553899,OC[C@@]1(O)CO[C@H](OC[C@H]2O[C@@H](OC(CCCCc3ccc(O)cc3)CCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O,593.26035,[M-H]-,20.0,test,OC[C@@]1(O)CO[C@H](OC[C@H]2O[C@@H](OC(CCCCc3ccc(O)cc3)CCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O +553900,OC[C@@]1(O)CO[C@H](OC[C@H]2O[C@@H](OC(CCCCc3ccc(O)cc3)CCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O,593.26035,[M-H]-,20.0,test,OC[C@@]1(O)CO[C@H](OC[C@H]2O[C@@H](OC(CCCCc3ccc(O)cc3)CCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O +553901,OC[C@@]1(O)CO[C@H](OC[C@H]2O[C@@H](OC(CCCCc3ccc(O)cc3)CCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O,593.26035,[M-H]-,60.0,test,OC[C@@]1(O)CO[C@H](OC[C@H]2O[C@@H](OC(CCCCc3ccc(O)cc3)CCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O +553902,OC[C@@]1(O)CO[C@H](OC[C@H]2O[C@@H](OC(CCCCc3ccc(O)cc3)CCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O,593.26035,[M-H]-,45.0,test,OC[C@@]1(O)CO[C@H](OC[C@H]2O[C@@H](OC(CCCCc3ccc(O)cc3)CCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O +553903,OC[C@@]1(O)CO[C@H](OC[C@H]2O[C@@H](OC(CCCCc3ccc(O)cc3)CCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O,593.26035,[M-H]-,60.0,test,OC[C@@]1(O)CO[C@H](OC[C@H]2O[C@@H](OC(CCCCc3ccc(O)cc3)CCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O +553904,OC[C@@]1(O)CO[C@H](OC[C@H]2O[C@@H](OC(CCCCc3ccc(O)cc3)CCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O,593.26035,[M-H]-,45.0,test,OC[C@@]1(O)CO[C@H](OC[C@H]2O[C@@H](OC(CCCCc3ccc(O)cc3)CCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O +553905,OC[C@@]1(O)CO[C@H](OC[C@H]2O[C@@H](OC(CCCCc3ccc(O)cc3)CCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O,639.26583,[M+FA]-,20.0,test,OC[C@@]1(O)CO[C@H](OC[C@H]2O[C@@H](OC(CCCCc3ccc(O)cc3)CCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O +553906,OC[C@@]1(O)CO[C@H](OC[C@H]2O[C@@H](OC(CCCCc3ccc(O)cc3)CCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O,639.26583,[M+FA]-,20.0,test,OC[C@@]1(O)CO[C@H](OC[C@H]2O[C@@H](OC(CCCCc3ccc(O)cc3)CCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O +553907,OC[C@@]1(O)CO[C@H](OC[C@H]2O[C@@H](OC(CCCCc3ccc(O)cc3)CCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O,639.26583,[M+FA]-,60.0,test,OC[C@@]1(O)CO[C@H](OC[C@H]2O[C@@H](OC(CCCCc3ccc(O)cc3)CCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O +553908,OC[C@@]1(O)CO[C@H](OC[C@H]2O[C@@H](OC(CCCCc3ccc(O)cc3)CCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O,639.26583,[M+FA]-,60.0,test,OC[C@@]1(O)CO[C@H](OC[C@H]2O[C@@H](OC(CCCCc3ccc(O)cc3)CCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O +553909,OC[C@H]1O[C@@H](OC(CCCCc2ccc(O)cc2)CCc2ccc(O)cc2)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@@H]1O,612.30145,[M+NH4]+,20.0,test,OC[C@H]1O[C@@H](OC(CCCCc2ccc(O)cc2)CCc2ccc(O)cc2)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@@H]1O +553910,OC[C@H]1O[C@@H](OC(CCCCc2ccc(O)cc2)CCc2ccc(O)cc2)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@@H]1O,612.30145,[M+NH4]+,20.0,test,OC[C@H]1O[C@@H](OC(CCCCc2ccc(O)cc2)CCc2ccc(O)cc2)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@@H]1O +553911,OC[C@H]1O[C@@H](OC(CCCCc2ccc(O)cc2)CCc2ccc(O)cc2)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@@H]1O,612.30145,[M+NH4]+,60.0,test,OC[C@H]1O[C@@H](OC(CCCCc2ccc(O)cc2)CCc2ccc(O)cc2)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@@H]1O +553912,OC[C@H]1O[C@@H](OC(CCCCc2ccc(O)cc2)CCc2ccc(O)cc2)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@@H]1O,612.30145,[M+NH4]+,15.0,test,OC[C@H]1O[C@@H](OC(CCCCc2ccc(O)cc2)CCc2ccc(O)cc2)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@@H]1O +553913,OC[C@H]1O[C@@H](OC(CCCCc2ccc(O)cc2)CCc2ccc(O)cc2)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@@H]1O,612.30145,[M+NH4]+,20.0,test,OC[C@H]1O[C@@H](OC(CCCCc2ccc(O)cc2)CCc2ccc(O)cc2)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@@H]1O +553914,OC[C@H]1O[C@@H](OC(CCCCc2ccc(O)cc2)CCc2ccc(O)cc2)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@@H]1O,612.30145,[M+NH4]+,60.0,test,OC[C@H]1O[C@@H](OC(CCCCc2ccc(O)cc2)CCc2ccc(O)cc2)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@@H]1O +553915,OC[C@H]1O[C@@H](OC(CCCCc2ccc(O)cc2)CCc2ccc(O)cc2)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@@H]1O,612.30145,[M+NH4]+,15.0,test,OC[C@H]1O[C@@H](OC(CCCCc2ccc(O)cc2)CCc2ccc(O)cc2)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@@H]1O +553916,OC[C@H]1O[C@@H](OC(CCCCc2ccc(O)cc2)CCc2ccc(O)cc2)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@@H]1O,612.30145,[M+NH4]+,20.0,test,OC[C@H]1O[C@@H](OC(CCCCc2ccc(O)cc2)CCc2ccc(O)cc2)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@@H]1O +553917,OC[C@@]1(O)CO[C@H](OC[C@H]2O[C@@H](OC(CCCCc3ccc(O)cc3)CCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O,612.30145,[M+NH4]+,20.0,test,OC[C@@]1(O)CO[C@H](OC[C@H]2O[C@@H](OC(CCCCc3ccc(O)cc3)CCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O +553918,OC[C@@]1(O)CO[C@H](OC[C@H]2O[C@@H](OC(CCCCc3ccc(O)cc3)CCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O,612.30145,[M+NH4]+,20.0,test,OC[C@@]1(O)CO[C@H](OC[C@H]2O[C@@H](OC(CCCCc3ccc(O)cc3)CCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O +553919,OC[C@@]1(O)CO[C@H](OC[C@H]2O[C@@H](OC(CCCCc3ccc(O)cc3)CCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O,612.30145,[M+NH4]+,60.0,test,OC[C@@]1(O)CO[C@H](OC[C@H]2O[C@@H](OC(CCCCc3ccc(O)cc3)CCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O +553920,OC[C@@]1(O)CO[C@H](OC[C@H]2O[C@@H](OC(CCCCc3ccc(O)cc3)CCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O,612.30145,[M+NH4]+,15.0,test,OC[C@@]1(O)CO[C@H](OC[C@H]2O[C@@H](OC(CCCCc3ccc(O)cc3)CCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O +553921,OC[C@@]1(O)CO[C@H](OC[C@H]2O[C@@H](OC(CCCCc3ccc(O)cc3)CCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O,612.30145,[M+NH4]+,20.0,test,OC[C@@]1(O)CO[C@H](OC[C@H]2O[C@@H](OC(CCCCc3ccc(O)cc3)CCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O +553922,OC[C@@]1(O)CO[C@H](OC[C@H]2O[C@@H](OC(CCCCc3ccc(O)cc3)CCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O,612.30145,[M+NH4]+,60.0,test,OC[C@@]1(O)CO[C@H](OC[C@H]2O[C@@H](OC(CCCCc3ccc(O)cc3)CCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O +553923,OC[C@@]1(O)CO[C@H](OC[C@H]2O[C@@H](OC(CCCCc3ccc(O)cc3)CCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O,612.30145,[M+NH4]+,15.0,test,OC[C@@]1(O)CO[C@H](OC[C@H]2O[C@@H](OC(CCCCc3ccc(O)cc3)CCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O +553924,OC[C@@]1(O)CO[C@H](OC[C@H]2O[C@@H](OC(CCCCc3ccc(O)cc3)CCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O,612.30145,[M+NH4]+,20.0,test,OC[C@@]1(O)CO[C@H](OC[C@H]2O[C@@H](OC(CCCCc3ccc(O)cc3)CCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O +553925,C[C@H](CC(=O)C[C@@H](C)[C@H]1C[C@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O,515.30143,[M-H]-,20.0,test,C[C@H](CC(=O)C[C@@H](C)[C@H]1C[C@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O +553926,C[C@H](CC(=O)C[C@@H](C)[C@H]1C[C@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O,515.30143,[M-H]-,20.0,test,C[C@H](CC(=O)C[C@@H](C)[C@H]1C[C@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O +553927,C[C@H](CC(=O)C[C@@H](C)[C@H]1C[C@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O,515.30143,[M-H]-,60.0,test,C[C@H](CC(=O)C[C@@H](C)[C@H]1C[C@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O +553928,C[C@H](CC(=O)C[C@@H](C)[C@H]1C[C@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O,515.30143,[M-H]-,20.0,test,C[C@H](CC(=O)C[C@@H](C)[C@H]1C[C@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O +553929,C[C@H](CC(=O)C[C@@H](C)[C@H]1C[C@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O,515.30143,[M-H]-,45.0,test,C[C@H](CC(=O)C[C@@H](C)[C@H]1C[C@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O +553930,C[C@H](CC(=O)C[C@@H](C)[C@H]1C[C@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O,515.30143,[M-H]-,60.0,test,C[C@H](CC(=O)C[C@@H](C)[C@H]1C[C@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O +553931,C[C@H](CC(=O)C[C@@H](C)[C@H]1C[C@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O,515.30143,[M-H]-,20.0,test,C[C@H](CC(=O)C[C@@H](C)[C@H]1C[C@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O +553932,C[C@H](CC(=O)C[C@@H](C)[C@H]1C[C@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O,515.30143,[M-H]-,45.0,test,C[C@H](CC(=O)C[C@@H](C)[C@H]1C[C@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O +553933,C[C@H](CC(=O)C[C@@H](C)[C@H]1C[C@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O,551.2781,[M+Cl]-,20.0,test,C[C@H](CC(=O)C[C@@H](C)[C@H]1C[C@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O +553934,C[C@H](CC(=O)C[C@@H](C)[C@H]1C[C@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O,551.2781,[M+Cl]-,20.0,test,C[C@H](CC(=O)C[C@@H](C)[C@H]1C[C@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O +553935,C[C@H](CC(=O)C[C@@H](C)[C@H]1C[C@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O,551.2781,[M+Cl]-,60.0,test,C[C@H](CC(=O)C[C@@H](C)[C@H]1C[C@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O +553936,C[C@H](CC(=O)C[C@@H](C)[C@H]1C[C@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O,551.2781,[M+Cl]-,15.0,test,C[C@H](CC(=O)C[C@@H](C)[C@H]1C[C@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O +553937,C[C@H](CC(=O)C[C@@H](C)[C@H]1C[C@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O,551.2781,[M+Cl]-,20.0,test,C[C@H](CC(=O)C[C@@H](C)[C@H]1C[C@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O +553938,C[C@H](CC(=O)C[C@@H](C)[C@H]1C[C@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O,561.30691,[M+FA]-,20.0,test,C[C@H](CC(=O)C[C@@H](C)[C@H]1C[C@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O +553939,C[C@H](CC(=O)C[C@@H](C)[C@H]1C[C@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O,561.30691,[M+FA]-,20.0,test,C[C@H](CC(=O)C[C@@H](C)[C@H]1C[C@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O +553940,C[C@H](CC(=O)C[C@@H](C)[C@H]1C[C@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O,561.30691,[M+FA]-,60.0,test,C[C@H](CC(=O)C[C@@H](C)[C@H]1C[C@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O +553941,C[C@H](CC(=O)C[C@@H](C)[C@H]1C[C@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O,561.30691,[M+FA]-,15.0,test,C[C@H](CC(=O)C[C@@H](C)[C@H]1C[C@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O +553942,C[C@H](CC(=O)C[C@@H](C)[C@H]1C[C@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O,561.30691,[M+FA]-,20.0,test,C[C@H](CC(=O)C[C@@H](C)[C@H]1C[C@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O +553943,C[C@H](CC(=O)C[C@@H](C)[C@H]1C[C@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O,499.30542,[M+H-H2O]+,20.0,test,C[C@H](CC(=O)C[C@@H](C)[C@H]1C[C@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O +553944,C[C@H](CC(=O)C[C@@H](C)[C@H]1C[C@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O,499.30542,[M+H-H2O]+,60.0,test,C[C@H](CC(=O)C[C@@H](C)[C@H]1C[C@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O +553945,C[C@H](CC(=O)C[C@@H](C)[C@H]1C[C@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O,499.30542,[M+H-H2O]+,30.0,test,C[C@H](CC(=O)C[C@@H](C)[C@H]1C[C@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O +553946,C=C(C)C1CCC2(C(=O)O)CCC3(C(=O)O)C(CCC4C5(C)CCC(O)C(C)(C(=O)O)C5CCC43C)C12,561.30691,[M+FA]-,20.0,test,C=C(C)C1CCC2(C(=O)O)CCC3(C(=O)O)C(CCC4C5(C)CCC(O)C(C)(C(=O)O)C5CCC43C)C12 +553947,C=C(C)C1CCC2(C(=O)O)CCC3(C(=O)O)C(CCC4C5(C)CCC(O)C(C)(C(=O)O)C5CCC43C)C12,561.30691,[M+FA]-,20.0,test,C=C(C)C1CCC2(C(=O)O)CCC3(C(=O)O)C(CCC4C5(C)CCC(O)C(C)(C(=O)O)C5CCC43C)C12 +553948,C=C(C)C1CCC2(C(=O)O)CCC3(C(=O)O)C(CCC4C5(C)CCC(O)C(C)(C(=O)O)C5CCC43C)C12,561.30691,[M+FA]-,60.0,test,C=C(C)C1CCC2(C(=O)O)CCC3(C(=O)O)C(CCC4C5(C)CCC(O)C(C)(C(=O)O)C5CCC43C)C12 +553949,C=C(C)C1CCC2(C(=O)O)CCC3(C(=O)O)C(CCC4C5(C)CCC(O)C(C)(C(=O)O)C5CCC43C)C12,561.30691,[M+FA]-,60.0,test,C=C(C)C1CCC2(C(=O)O)CCC3(C(=O)O)C(CCC4C5(C)CCC(O)C(C)(C(=O)O)C5CCC43C)C12 +553950,CC(C)(O)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C,561.30691,[M+FA]-,20.0,test,CC(C)(O)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C +553951,CC(C)(O)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C,561.30691,[M+FA]-,20.0,test,CC(C)(O)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C +553952,CC(C)(O)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C,561.30691,[M+FA]-,60.0,test,CC(C)(O)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C +553953,CC(C)(O)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C,561.30691,[M+FA]-,30.0,test,CC(C)(O)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C +553954,CC(C)(O)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C,561.30691,[M+FA]-,20.0,test,CC(C)(O)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C +553955,C[C@H](CC(=O)C[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O,515.30143,[M-H]-,20.0,test,C[C@H](CC(=O)C[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O +553956,C[C@H](CC(=O)C[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O,515.30143,[M-H]-,20.0,test,C[C@H](CC(=O)C[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O +553957,C[C@H](CC(=O)C[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O,515.30143,[M-H]-,60.0,test,C[C@H](CC(=O)C[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O +553958,C[C@H](CC(=O)C[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O,515.30143,[M-H]-,15.0,test,C[C@H](CC(=O)C[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O +553959,C[C@H](CC(=O)C[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O,515.30143,[M-H]-,20.0,test,C[C@H](CC(=O)C[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O +553960,C[C@H](CC(=O)C[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O,515.30143,[M-H]-,60.0,test,C[C@H](CC(=O)C[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O +553961,C[C@H](CC(=O)C[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O,515.30143,[M-H]-,15.0,test,C[C@H](CC(=O)C[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O +553962,C[C@H](CC(=O)C[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O,515.30143,[M-H]-,20.0,test,C[C@H](CC(=O)C[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O +553963,C[C@H](CC(=O)C[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O,551.2781,[M+Cl]-,20.0,test,C[C@H](CC(=O)C[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O +553964,C[C@H](CC(=O)C[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O,551.2781,[M+Cl]-,20.0,test,C[C@H](CC(=O)C[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O +553965,C[C@H](CC(=O)C[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O,551.2781,[M+Cl]-,60.0,test,C[C@H](CC(=O)C[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O +553966,C[C@H](CC(=O)C[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O,551.2781,[M+Cl]-,15.0,test,C[C@H](CC(=O)C[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O +553967,C[C@H](CC(=O)C[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O,551.2781,[M+Cl]-,20.0,test,C[C@H](CC(=O)C[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O +553968,C[C@H](CC(=O)C[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O,561.30691,[M+FA]-,20.0,test,C[C@H](CC(=O)C[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O +553969,C[C@H](CC(=O)C[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O,561.30691,[M+FA]-,20.0,test,C[C@H](CC(=O)C[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O +553970,C[C@H](CC(=O)C[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O,561.30691,[M+FA]-,60.0,test,C[C@H](CC(=O)C[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O +553971,C[C@H](CC(=O)C[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O,561.30691,[M+FA]-,15.0,test,C[C@H](CC(=O)C[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O +553972,C[C@H](CC(=O)C[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O,561.30691,[M+FA]-,20.0,test,C[C@H](CC(=O)C[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O +553973,C[C@H](CC(=O)C[C@@H](C)[C@H]1C[C@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O,515.30143,[M-H]-,20.0,test,C[C@H](CC(=O)C[C@@H](C)[C@H]1C[C@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O +553974,C[C@H](CC(=O)C[C@@H](C)[C@H]1C[C@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O,515.30143,[M-H]-,20.0,test,C[C@H](CC(=O)C[C@@H](C)[C@H]1C[C@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O +553975,C[C@H](CC(=O)C[C@@H](C)[C@H]1C[C@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O,515.30143,[M-H]-,45.0,test,C[C@H](CC(=O)C[C@@H](C)[C@H]1C[C@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O +553976,C[C@H](CC(=O)C[C@@H](C)[C@H]1C[C@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O,515.30143,[M-H]-,60.0,test,C[C@H](CC(=O)C[C@@H](C)[C@H]1C[C@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O +553977,C[C@H](CC(=O)C[C@@H](C)[C@H]1C[C@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O,515.30143,[M-H]-,60.0,test,C[C@H](CC(=O)C[C@@H](C)[C@H]1C[C@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O +553978,C[C@H](CC(=O)C[C@@H](C)[C@H]1C[C@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O,515.30143,[M-H]-,45.0,test,C[C@H](CC(=O)C[C@@H](C)[C@H]1C[C@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O +553979,C[C@H](CC(=O)C[C@@H](C)[C@H]1C[C@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O,561.30691,[M+FA]-,20.0,test,C[C@H](CC(=O)C[C@@H](C)[C@H]1C[C@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O +553980,C[C@H](CC(=O)C[C@@H](C)[C@H]1C[C@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O,561.30691,[M+FA]-,20.0,test,C[C@H](CC(=O)C[C@@H](C)[C@H]1C[C@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O +553981,C[C@H](CC(=O)C[C@@H](C)[C@H]1C[C@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O,561.30691,[M+FA]-,60.0,test,C[C@H](CC(=O)C[C@@H](C)[C@H]1C[C@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O +553982,C[C@H](CC(=O)C[C@@H](C)[C@H]1C[C@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O,561.30691,[M+FA]-,15.0,test,C[C@H](CC(=O)C[C@@H](C)[C@H]1C[C@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O +553983,C[C@H](CC(=O)C[C@@H](C)[C@H]1C[C@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O,561.30691,[M+FA]-,20.0,test,C[C@H](CC(=O)C[C@@H](C)[C@H]1C[C@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O +553984,CO[C@@H]1C[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@]45O[C@@]46CC[C@H](C4=CC(=O)OC4)[C@@]6(C)CC[C@H]35)C2)O[C@H](C)[C@@H]1O,561.30691,[M+FA]-,20.0,test,CO[C@@H]1C[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@]45O[C@@]46CC[C@H](C4=CC(=O)OC4)[C@@]6(C)CC[C@H]35)C2)O[C@H](C)[C@@H]1O +553985,CO[C@@H]1C[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@]45O[C@@]46CC[C@H](C4=CC(=O)OC4)[C@@]6(C)CC[C@H]35)C2)O[C@H](C)[C@@H]1O,561.30691,[M+FA]-,60.0,test,CO[C@@H]1C[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@]45O[C@@]46CC[C@H](C4=CC(=O)OC4)[C@@]6(C)CC[C@H]35)C2)O[C@H](C)[C@@H]1O +553986,CO[C@@H]1C[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@]45O[C@@]46CC[C@H](C4=CC(=O)OC4)[C@@]6(C)CC[C@H]35)C2)O[C@H](C)[C@@H]1O,561.30691,[M+FA]-,15.0,test,CO[C@@H]1C[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@]45O[C@@]46CC[C@H](C4=CC(=O)OC4)[C@@]6(C)CC[C@H]35)C2)O[C@H](C)[C@@H]1O +553987,CO[C@@H]1C[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@]45O[C@@]46CC[C@H](C4=CC(=O)OC4)[C@@]6(C)CC[C@H]35)C2)O[C@H](C)[C@@H]1O,561.30691,[M+FA]-,20.0,test,CO[C@@H]1C[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@]45O[C@@]46CC[C@H](C4=CC(=O)OC4)[C@@]6(C)CC[C@H]35)C2)O[C@H](C)[C@@H]1O +553988,C[C@H](CC(=O)C[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O,499.30542,[M+H-H2O]+,20.0,test,C[C@H](CC(=O)C[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O +553989,C[C@H](CC(=O)C[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O,499.30542,[M+H-H2O]+,20.0,test,C[C@H](CC(=O)C[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O +553990,C[C@H](CC(=O)C[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O,499.30542,[M+H-H2O]+,60.0,test,C[C@H](CC(=O)C[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O +553991,C[C@H](CC(=O)C[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O,499.30542,[M+H-H2O]+,30.0,test,C[C@H](CC(=O)C[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O +553992,C[C@H](CC(=O)C[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O,499.30542,[M+H-H2O]+,20.0,test,C[C@H](CC(=O)C[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O +553993,C[C@H](CC(=O)C[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O,499.30542,[M+H-H2O]+,60.0,test,C[C@H](CC(=O)C[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O +553994,C[C@H](CC(=O)C[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O,499.30542,[M+H-H2O]+,30.0,test,C[C@H](CC(=O)C[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O +553995,C[C@H](CC(=O)C[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O,499.30542,[M+H-H2O]+,20.0,test,C[C@H](CC(=O)C[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O +553996,C[C@H](CC(=O)C[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O,517.31598,[M+H]+,20.0,test,C[C@H](CC(=O)C[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O +553997,C[C@H](CC(=O)C[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O,517.31598,[M+H]+,20.0,test,C[C@H](CC(=O)C[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O +553998,C[C@H](CC(=O)C[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O,517.31598,[M+H]+,60.0,test,C[C@H](CC(=O)C[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O +553999,C[C@H](CC(=O)C[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O,517.31598,[M+H]+,15.0,test,C[C@H](CC(=O)C[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O +554000,C[C@H](CC(=O)C[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O,517.31598,[M+H]+,20.0,test,C[C@H](CC(=O)C[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O +554001,C[C@H](CC(=O)C[C@@H](C)[C@H]1C[C@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O,499.30542,[M+H-H2O]+,20.0,test,C[C@H](CC(=O)C[C@@H](C)[C@H]1C[C@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O +554002,C[C@H](CC(=O)C[C@@H](C)[C@H]1C[C@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O,499.30542,[M+H-H2O]+,20.0,test,C[C@H](CC(=O)C[C@@H](C)[C@H]1C[C@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O +554003,C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5[C@H](O)C[C@]43C)[C@H]12,539.31449,[M+Cl]-,20.0,test,C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5[C@H](O)C[C@]43C)[C@H]12 +554004,C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5[C@H](O)C[C@]43C)[C@H]12,539.31449,[M+Cl]-,20.0,test,C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5[C@H](O)C[C@]43C)[C@H]12 +554005,C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5[C@H](O)C[C@]43C)[C@H]12,539.31449,[M+Cl]-,20.0,test,C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5[C@H](O)C[C@]43C)[C@H]12 +554006,C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5[C@H](O)C[C@]43C)[C@H]12,549.34329,[M+FA]-,20.0,test,C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5[C@H](O)C[C@]43C)[C@H]12 +554007,C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5[C@H](O)C[C@]43C)[C@H]12,549.34329,[M+FA]-,20.0,test,C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5[C@H](O)C[C@]43C)[C@H]12 +554008,C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5[C@H](O)C[C@]43C)[C@H]12,549.34329,[M+FA]-,60.0,test,C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5[C@H](O)C[C@]43C)[C@H]12 +554009,C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5[C@H](O)C[C@]43C)[C@H]12,549.34329,[M+FA]-,15.0,test,C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5[C@H](O)C[C@]43C)[C@H]12 +554010,C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5[C@H](O)C[C@]43C)[C@H]12,549.34329,[M+FA]-,20.0,test,C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5[C@H](O)C[C@]43C)[C@H]12 +554011,C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5[C@H](O)C[C@]43C)[C@H]12,549.34329,[M+FA]-,60.0,test,C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5[C@H](O)C[C@]43C)[C@H]12 +554012,C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5[C@H](O)C[C@]43C)[C@H]12,549.34329,[M+FA]-,15.0,test,C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5[C@H](O)C[C@]43C)[C@H]12 +554013,C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5[C@H](O)C[C@]43C)[C@H]12,549.34329,[M+FA]-,20.0,test,C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5[C@H](O)C[C@]43C)[C@H]12 +554014,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@](C)(CO)C5CC[C@]43C)[C@@H]2[C@@H]1O,503.33781,[M-H]-,20.0,test,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@](C)(CO)C5CC[C@]43C)[C@@H]2[C@@H]1O +554015,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@](C)(CO)C5CC[C@]43C)[C@@H]2[C@@H]1O,503.33781,[M-H]-,20.0,test,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@](C)(CO)C5CC[C@]43C)[C@@H]2[C@@H]1O +554016,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@](C)(CO)C5CC[C@]43C)[C@@H]2[C@@H]1O,503.33781,[M-H]-,45.0,test,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@](C)(CO)C5CC[C@]43C)[C@@H]2[C@@H]1O +554017,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@](C)(CO)C5CC[C@]43C)[C@@H]2[C@@H]1O,503.33781,[M-H]-,45.0,test,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@](C)(CO)C5CC[C@]43C)[C@@H]2[C@@H]1O +554018,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@](C)(CO)C5CC[C@]43C)[C@@H]2[C@@H]1O,549.34329,[M+FA]-,15.0,test,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@](C)(CO)C5CC[C@]43C)[C@@H]2[C@@H]1O +554019,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@](C)(CO)C5CC[C@]43C)[C@@H]2[C@@H]1O,549.34329,[M+FA]-,15.0,test,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@](C)(CO)C5CC[C@]43C)[C@@H]2[C@@H]1O +554020,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@](C)(CO)C5CC[C@]43C)[C@@H]2[C@@H]1O,549.34329,[M+FA]-,20.0,test,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@](C)(CO)C5CC[C@]43C)[C@@H]2[C@@H]1O +554021,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@](C)(CO)C5CC[C@]43C)[C@@H]2[C@@H]1O,549.34329,[M+FA]-,60.0,test,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@](C)(CO)C5CC[C@]43C)[C@@H]2[C@@H]1O +554022,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@](C)(CO)C5CC[C@]43C)[C@@H]2[C@@H]1O,549.34329,[M+FA]-,15.0,test,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@](C)(CO)C5CC[C@]43C)[C@@H]2[C@@H]1O +554023,C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5CC[C@]43C)C2[C@]1(C)O,503.33781,[M-H]-,20.0,test,C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5CC[C@]43C)C2[C@]1(C)O +554024,C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5CC[C@]43C)C2[C@]1(C)O,503.33781,[M-H]-,20.0,test,C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5CC[C@]43C)C2[C@]1(C)O +554025,C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5CC[C@]43C)C2[C@]1(C)O,503.33781,[M-H]-,20.0,test,C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5CC[C@]43C)C2[C@]1(C)O +554026,C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5CC[C@]43C)C2[C@]1(C)O,503.33781,[M-H]-,45.0,test,C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5CC[C@]43C)C2[C@]1(C)O +554027,C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5CC[C@]43C)C2[C@]1(C)O,549.34329,[M+FA]-,20.0,test,C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5CC[C@]43C)C2[C@]1(C)O +554028,C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5CC[C@]43C)C2[C@]1(C)O,549.34329,[M+FA]-,20.0,test,C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5CC[C@]43C)C2[C@]1(C)O +554029,C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5CC[C@]43C)C2[C@]1(C)O,549.34329,[M+FA]-,60.0,test,C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5CC[C@]43C)C2[C@]1(C)O +554030,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5[C@H](O)C[C@]43C)[C@@H]2C1,549.34329,[M+FA]-,20.0,test,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5[C@H](O)C[C@]43C)[C@@H]2C1 +554031,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5[C@H](O)C[C@]43C)[C@@H]2C1,549.34329,[M+FA]-,20.0,test,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5[C@H](O)C[C@]43C)[C@@H]2C1 +554032,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5[C@H](O)C[C@]43C)[C@@H]2C1,549.34329,[M+FA]-,60.0,test,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5[C@H](O)C[C@]43C)[C@@H]2C1 +554033,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5[C@H](O)C[C@]43C)[C@@H]2C1,549.34329,[M+FA]-,15.0,test,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5[C@H](O)C[C@]43C)[C@@H]2C1 +554034,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5[C@H](O)C[C@]43C)[C@@H]2C1,549.34329,[M+FA]-,20.0,test,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5[C@H](O)C[C@]43C)[C@@H]2C1 +554035,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5CC[C@]43C)[C@@H]2[C@@H]1O,503.33781,[M-H]-,20.0,test,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5CC[C@]43C)[C@@H]2[C@@H]1O +554036,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5CC[C@]43C)[C@@H]2[C@@H]1O,503.33781,[M-H]-,20.0,test,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5CC[C@]43C)[C@@H]2[C@@H]1O +554037,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5CC[C@]43C)[C@@H]2[C@@H]1O,503.33781,[M-H]-,60.0,test,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5CC[C@]43C)[C@@H]2[C@@H]1O +554038,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5CC[C@]43C)[C@@H]2[C@@H]1O,503.33781,[M-H]-,45.0,test,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5CC[C@]43C)[C@@H]2[C@@H]1O +554039,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5CC[C@]43C)[C@@H]2[C@@H]1O,549.34329,[M+FA]-,20.0,test,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5CC[C@]43C)[C@@H]2[C@@H]1O +554040,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5CC[C@]43C)[C@@H]2[C@@H]1O,549.34329,[M+FA]-,20.0,test,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5CC[C@]43C)[C@@H]2[C@@H]1O +554041,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5CC[C@]43C)[C@@H]2[C@@H]1O,549.34329,[M+FA]-,60.0,test,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5CC[C@]43C)[C@@H]2[C@@H]1O +554042,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5CC[C@]43C)[C@@H]2[C@@H]1O,549.34329,[M+FA]-,15.0,test,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5CC[C@]43C)[C@@H]2[C@@H]1O +554043,CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)C[C@@H](O)[C@@H](O)C(C)(CO)C5CCC43C)C2C1(C)O,503.33781,[M-H]-,45.0,test,CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)C[C@@H](O)[C@@H](O)C(C)(CO)C5CCC43C)C2C1(C)O +554044,CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)C[C@@H](O)[C@@H](O)C(C)(CO)C5CCC43C)C2C1(C)O,503.33781,[M-H]-,45.0,test,CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)C[C@@H](O)[C@@H](O)C(C)(CO)C5CCC43C)C2C1(C)O +554045,CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)C[C@@H](O)[C@@H](O)C(C)(CO)C5CCC43C)C2C1(C)O,503.33781,[M-H]-,20.0,test,CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)C[C@@H](O)[C@@H](O)C(C)(CO)C5CCC43C)C2C1(C)O +554046,CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)C[C@@H](O)[C@@H](O)C(C)(CO)C5CCC43C)C2C1(C)O,503.33781,[M-H]-,60.0,test,CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)C[C@@H](O)[C@@H](O)C(C)(CO)C5CCC43C)C2C1(C)O +554047,CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)C[C@@H](O)[C@@H](O)C(C)(CO)C5CCC43C)C2C1(C)O,503.33781,[M-H]-,45.0,test,CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)C[C@@H](O)[C@@H](O)C(C)(CO)C5CCC43C)C2C1(C)O +554048,CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)C[C@@H](O)[C@@H](O)C(C)(CO)C5CCC43C)C2C1(C)O,549.34329,[M+FA]-,20.0,test,CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)C[C@@H](O)[C@@H](O)C(C)(CO)C5CCC43C)C2C1(C)O +554049,CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)C[C@@H](O)[C@@H](O)C(C)(CO)C5CCC43C)C2C1(C)O,549.34329,[M+FA]-,20.0,test,CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)C[C@@H](O)[C@@H](O)C(C)(CO)C5CCC43C)C2C1(C)O +554050,CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)C[C@@H](O)[C@@H](O)C(C)(CO)C5CCC43C)C2C1(C)O,549.34329,[M+FA]-,60.0,test,CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)C[C@@H](O)[C@@H](O)C(C)(CO)C5CCC43C)C2C1(C)O +554051,CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)C[C@@H](O)[C@@H](O)C(C)(CO)C5CCC43C)C2C1(C)O,549.34329,[M+FA]-,15.0,test,CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)C[C@@H](O)[C@@H](O)C(C)(CO)C5CCC43C)C2C1(C)O +554052,CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)C[C@@H](O)[C@@H](O)C(C)(CO)C5CCC43C)C2C1(C)O,549.34329,[M+FA]-,20.0,test,CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)C[C@@H](O)[C@@H](O)C(C)(CO)C5CCC43C)C2C1(C)O +554053,C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@]5(C)C(CC[C@]43C)C(C)(C)[C@@H](O)[C@H](O)[C@@H]5O)C2[C@]1(C)O,503.33781,[M-H]-,20.0,test,C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@]5(C)C(CC[C@]43C)C(C)(C)[C@@H](O)[C@H](O)[C@@H]5O)C2[C@]1(C)O +554054,C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@]5(C)C(CC[C@]43C)C(C)(C)[C@@H](O)[C@H](O)[C@@H]5O)C2[C@]1(C)O,503.33781,[M-H]-,20.0,test,C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@]5(C)C(CC[C@]43C)C(C)(C)[C@@H](O)[C@H](O)[C@@H]5O)C2[C@]1(C)O +554055,C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@]5(C)C(CC[C@]43C)C(C)(C)[C@@H](O)[C@H](O)[C@@H]5O)C2[C@]1(C)O,503.33781,[M-H]-,60.0,test,C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@]5(C)C(CC[C@]43C)C(C)(C)[C@@H](O)[C@H](O)[C@@H]5O)C2[C@]1(C)O +554056,C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@]5(C)C(CC[C@]43C)C(C)(C)[C@@H](O)[C@H](O)[C@@H]5O)C2[C@]1(C)O,503.33781,[M-H]-,60.0,test,C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@]5(C)C(CC[C@]43C)C(C)(C)[C@@H](O)[C@H](O)[C@@H]5O)C2[C@]1(C)O +554057,C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@]5(C)C(CC[C@]43C)C(C)(C)[C@@H](O)[C@H](O)[C@@H]5O)C2[C@]1(C)O,549.34329,[M+FA]-,20.0,test,C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@]5(C)C(CC[C@]43C)C(C)(C)[C@@H](O)[C@H](O)[C@@H]5O)C2[C@]1(C)O +554058,C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@]5(C)C(CC[C@]43C)C(C)(C)[C@@H](O)[C@H](O)[C@@H]5O)C2[C@]1(C)O,549.34329,[M+FA]-,20.0,test,C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@]5(C)C(CC[C@]43C)C(C)(C)[C@@H](O)[C@H](O)[C@@H]5O)C2[C@]1(C)O +554059,C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@]5(C)C(CC[C@]43C)C(C)(C)[C@@H](O)[C@H](O)[C@@H]5O)C2[C@]1(C)O,549.34329,[M+FA]-,60.0,test,C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@]5(C)C(CC[C@]43C)C(C)(C)[C@@H](O)[C@H](O)[C@@H]5O)C2[C@]1(C)O +554060,C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@]5(C)C(CC[C@]43C)C(C)(C)[C@@H](O)[C@H](O)[C@@H]5O)C2[C@]1(C)O,549.34329,[M+FA]-,15.0,test,C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@]5(C)C(CC[C@]43C)C(C)(C)[C@@H](O)[C@H](O)[C@@H]5O)C2[C@]1(C)O +554061,C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@]5(C)C(CC[C@]43C)C(C)(C)[C@@H](O)[C@H](O)[C@@H]5O)C2[C@]1(C)O,549.34329,[M+FA]-,20.0,test,C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@]5(C)C(CC[C@]43C)C(C)(C)[C@@H](O)[C@H](O)[C@@H]5O)C2[C@]1(C)O +554062,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5[C@H](O)C[C@]43C)[C@@H]2C1,503.33781,[M-H]-,75.0,test,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5[C@H](O)C[C@]43C)[C@@H]2C1 +554063,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5[C@H](O)C[C@]43C)[C@@H]2C1,503.33781,[M-H]-,75.0,test,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5[C@H](O)C[C@]43C)[C@@H]2C1 +554064,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5[C@H](O)C[C@]43C)[C@@H]2C1,503.33781,[M-H]-,60.0,test,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5[C@H](O)C[C@]43C)[C@@H]2C1 +554065,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5[C@H](O)C[C@]43C)[C@@H]2C1,549.34329,[M+FA]-,20.0,test,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5[C@H](O)C[C@]43C)[C@@H]2C1 +554066,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5[C@H](O)C[C@]43C)[C@@H]2C1,549.34329,[M+FA]-,20.0,test,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5[C@H](O)C[C@]43C)[C@@H]2C1 +554067,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5[C@H](O)C[C@]43C)[C@@H]2C1,549.34329,[M+FA]-,60.0,test,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5[C@H](O)C[C@]43C)[C@@H]2C1 +554068,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5[C@H](O)C[C@]43C)[C@@H]2C1,549.34329,[M+FA]-,15.0,test,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5[C@H](O)C[C@]43C)[C@@H]2C1 +554069,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5[C@H](O)C[C@]43C)[C@@H]2C1,549.34329,[M+FA]-,20.0,test,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5[C@H](O)C[C@]43C)[C@@H]2C1 +554070,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5[C@H](O)C[C@]43C)[C@@H]2C1,549.34329,[M+FA]-,15.0,test,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5[C@H](O)C[C@]43C)[C@@H]2C1 +554071,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5[C@H](O)C[C@]43C)[C@@H]2C1,549.34329,[M+FA]-,20.0,test,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5[C@H](O)C[C@]43C)[C@@H]2C1 +554072,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5[C@H](O)C[C@]43C)[C@@H]2C1,549.34329,[M+FA]-,60.0,test,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5[C@H](O)C[C@]43C)[C@@H]2C1 +554073,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2[C@@H]1O,503.33781,[M-H]-,20.0,test,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2[C@@H]1O +554074,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2[C@@H]1O,503.33781,[M-H]-,20.0,test,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2[C@@H]1O +554075,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2[C@@H]1O,503.33781,[M-H]-,45.0,test,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2[C@@H]1O +554076,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2[C@@H]1O,503.33781,[M-H]-,60.0,test,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2[C@@H]1O +554077,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2[C@@H]1O,503.33781,[M-H]-,20.0,test,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2[C@@H]1O +554078,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2[C@@H]1O,549.34329,[M+FA]-,20.0,test,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2[C@@H]1O +554079,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2[C@@H]1O,549.34329,[M+FA]-,20.0,test,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2[C@@H]1O +554080,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2[C@@H]1O,549.34329,[M+FA]-,60.0,test,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2[C@@H]1O +554081,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2[C@@H]1O,549.34329,[M+FA]-,15.0,test,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2[C@@H]1O +554082,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2[C@@H]1O,549.34329,[M+FA]-,20.0,test,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2[C@@H]1O +554083,CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C,425.3778,[M+H-2H2O]+,30.0,test,CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C +554084,CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C,425.3778,[M+H-2H2O]+,30.0,test,CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C +554085,CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C,425.3778,[M+H-2H2O]+,30.0,test,CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C +554086,CC(C)=CCC[C@@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C,425.3778,[M+H-2H2O]+,20.0,test,CC(C)=CCC[C@@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C +554087,CC(C)=CCC[C@@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C,425.3778,[M+H-2H2O]+,20.0,test,CC(C)=CCC[C@@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C +554088,CC(C)=CCC[C@@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C,425.3778,[M+H-2H2O]+,60.0,test,CC(C)=CCC[C@@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C +554089,CC(C)=CCC[C@@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C,425.3778,[M+H-2H2O]+,30.0,test,CC(C)=CCC[C@@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C +554090,CC(C)=CCC[C@@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C,425.3778,[M+H-2H2O]+,20.0,test,CC(C)=CCC[C@@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C +554091,CC(C)=CCC[C@@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C,425.3778,[M+H-2H2O]+,30.0,test,CC(C)=CCC[C@@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C +554092,CC(C)=CCC[C@@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C,425.3778,[M+H-2H2O]+,60.0,test,CC(C)=CCC[C@@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C +554093,CC(C)=CCC[C@@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C,425.3778,[M+H-2H2O]+,20.0,test,CC(C)=CCC[C@@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C +554094,CC(C)=CCC[C@@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C,443.38836,[M+H-H2O]+,20.0,test,CC(C)=CCC[C@@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C +554095,CC(C)=CCC[C@@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C,443.38836,[M+H-H2O]+,20.0,test,CC(C)=CCC[C@@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C +554096,CC(C)=CCC[C@@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C,443.38836,[M+H-H2O]+,60.0,test,CC(C)=CCC[C@@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C +554097,CC(C)=CCC[C@@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C,443.38836,[M+H-H2O]+,30.0,test,CC(C)=CCC[C@@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C +554098,CC(C)=CCC[C@@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C,443.38836,[M+H-H2O]+,20.0,test,CC(C)=CCC[C@@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C +554099,CC(C)(O)C(O)CCC(CO)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(O)C(O)C(C)(C)C1CC3,543.34579,[M+Cl]-,20.0,test,CC(C)(O)C(O)CCC(CO)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(O)C(O)C(C)(C)C1CC3 +554100,CC(C)(O)C(O)CCC(CO)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(O)C(O)C(C)(C)C1CC3,553.37459,[M+FA]-,20.0,test,CC(C)(O)C(O)CCC(CO)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(O)C(O)C(C)(C)C1CC3 +554101,CC(C)(O)C(O)CCC(CO)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(O)C(O)C(C)(C)C1CC3,553.37459,[M+FA]-,20.0,test,CC(C)(O)C(O)CCC(CO)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(O)C(O)C(C)(C)C1CC3 +554102,CC(C)(O)C(O)CCC(CO)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(O)C(O)C(C)(C)C1CC3,553.37459,[M+FA]-,60.0,test,CC(C)(O)C(O)CCC(CO)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(O)C(O)C(C)(C)C1CC3 +554103,CC(C)(O)C(O)CCC(CO)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(O)C(O)C(C)(C)C1CC3,553.37459,[M+FA]-,30.0,test,CC(C)(O)C(O)CCC(CO)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(O)C(O)C(C)(C)C1CC3 +554104,CC(C)(O)C(O)CCC(CO)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(O)C(O)C(C)(C)C1CC3,553.37459,[M+FA]-,20.0,test,CC(C)(O)C(O)CCC(CO)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(O)C(O)C(C)(C)C1CC3 +554105,CC(C)(O)C(O)CCC(CO)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(O)C(O)C(C)(C)C1CC3,553.37459,[M+FA]-,60.0,test,CC(C)(O)C(O)CCC(CO)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(O)C(O)C(C)(C)C1CC3 +554106,CC(C)(O)C(O)CCC(CO)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(O)C(O)C(C)(C)C1CC3,553.37459,[M+FA]-,30.0,test,CC(C)(O)C(O)CCC(CO)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(O)C(O)C(C)(C)C1CC3 +554107,CC(C)(O)C(O)CCC(CO)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(O)C(O)C(C)(C)C1CC3,553.37459,[M+FA]-,20.0,test,CC(C)(O)C(O)CCC(CO)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(O)C(O)C(C)(C)C1CC3 +554108,CC(C)(O)C(O)CCC(CO)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(O)C(O)C(C)(C)C1CC3,473.36255,[M+H-2H2O]+,20.0,test,CC(C)(O)C(O)CCC(CO)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(O)C(O)C(C)(C)C1CC3 +554109,CC(C)(O)C(O)CCC(CO)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(O)C(O)C(C)(C)C1CC3,473.36255,[M+H-2H2O]+,20.0,test,CC(C)(O)C(O)CCC(CO)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(O)C(O)C(C)(C)C1CC3 +554110,CC(C)(O)C(O)CCC(CO)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(O)C(O)C(C)(C)C1CC3,473.36255,[M+H-2H2O]+,60.0,test,CC(C)(O)C(O)CCC(CO)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(O)C(O)C(C)(C)C1CC3 +554111,CC(C)(O)C(O)CCC(CO)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(O)C(O)C(C)(C)C1CC3,473.36255,[M+H-2H2O]+,30.0,test,CC(C)(O)C(O)CCC(CO)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(O)C(O)C(C)(C)C1CC3 +554112,CC(C)(O)C(O)CCC(CO)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(O)C(O)C(C)(C)C1CC3,473.36255,[M+H-2H2O]+,20.0,test,CC(C)(O)C(O)CCC(CO)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(O)C(O)C(C)(C)C1CC3 +554113,CC(C)(O)C(O)CCC(CO)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(O)C(O)C(C)(C)C1CC3,491.37311,[M+H-H2O]+,20.0,test,CC(C)(O)C(O)CCC(CO)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(O)C(O)C(C)(C)C1CC3 +554114,CC(C)(O)C(O)CCC(CO)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(O)C(O)C(C)(C)C1CC3,491.37311,[M+H-H2O]+,20.0,test,CC(C)(O)C(O)CCC(CO)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(O)C(O)C(C)(C)C1CC3 +554115,CC(C)(O)C(O)CCC(CO)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(O)C(O)C(C)(C)C1CC3,491.37311,[M+H-H2O]+,60.0,test,CC(C)(O)C(O)CCC(CO)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(O)C(O)C(C)(C)C1CC3 +554116,CC(C)(O)C(O)CCC(CO)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(O)C(O)C(C)(C)C1CC3,491.37311,[M+H-H2O]+,15.0,test,CC(C)(O)C(O)CCC(CO)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(O)C(O)C(C)(C)C1CC3 +554117,CC(C)(O)C(O)CCC(CO)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(O)C(O)C(C)(C)C1CC3,491.37311,[M+H-H2O]+,20.0,test,CC(C)(O)C(O)CCC(CO)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(O)C(O)C(C)(C)C1CC3 +554118,CC(C)(O)C(O)CCC(CO)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(O)C(O)C(C)(C)C1CC3,509.38367,[M+H]+,20.0,test,CC(C)(O)C(O)CCC(CO)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(O)C(O)C(C)(C)C1CC3 +554119,CC(C)(O)C(O)CCC(CO)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(O)C(O)C(C)(C)C1CC3,509.38367,[M+H]+,20.0,test,CC(C)(O)C(O)CCC(CO)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(O)C(O)C(C)(C)C1CC3 +554120,CC(C)(O)C(O)CCC(CO)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(O)C(O)C(C)(C)C1CC3,509.38367,[M+H]+,60.0,test,CC(C)(O)C(O)CCC(CO)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(O)C(O)C(C)(C)C1CC3 +554121,CC(C)(O)C(O)CCC(CO)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(O)C(O)C(C)(C)C1CC3,509.38367,[M+H]+,15.0,test,CC(C)(O)C(O)CCC(CO)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(O)C(O)C(C)(C)C1CC3 +554122,CC(C)(O)C(O)CCC(CO)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(O)C(O)C(C)(C)C1CC3,509.38367,[M+H]+,20.0,test,CC(C)(O)C(O)CCC(CO)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(O)C(O)C(C)(C)C1CC3 +554123,CC(C)(O)C(O)CCC(CO)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(O)C(O)C(C)(C)C1CC3,509.38367,[M+H]+,60.0,test,CC(C)(O)C(O)CCC(CO)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(O)C(O)C(C)(C)C1CC3 +554124,CC(C)(O)C(O)CCC(CO)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(O)C(O)C(C)(C)C1CC3,509.38367,[M+H]+,15.0,test,CC(C)(O)C(O)CCC(CO)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(O)C(O)C(C)(C)C1CC3 +554125,CC(C)(O)C(O)CCC(CO)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(O)C(O)C(C)(C)C1CC3,509.38367,[M+H]+,20.0,test,CC(C)(O)C(O)CCC(CO)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(O)C(O)C(C)(C)C1CC3 +554126,CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO,600.46812,[M+NH4]+,20.0,test,CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO +554127,CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO,600.46812,[M+NH4]+,20.0,test,CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO +554128,CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO,600.46812,[M+NH4]+,60.0,test,CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO +554129,CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO,600.46812,[M+NH4]+,30.0,test,CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO +554130,CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO,600.46812,[M+NH4]+,20.0,test,CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO +554131,COc1c(COc2c(C)cc(NC(C)=O)cc2C)cc(C2Nc3ccccc3C(=O)N2Cc2ccco2)cc1,524.21909,[M-H]-,20.0,test,COc1ccc(C2Nc3ccccc3C(=O)N2Cc2ccco2)cc1COc1c(C)cc(NC(C)=O)cc1C +554132,COc1c(COc2c(C)cc(NC(C)=O)cc2C)cc(C2Nc3ccccc3C(=O)N2Cc2ccco2)cc1,524.21909,[M-H]-,20.0,test,COc1ccc(C2Nc3ccccc3C(=O)N2Cc2ccco2)cc1COc1c(C)cc(NC(C)=O)cc1C +554133,COc1c(COc2c(C)cc(NC(C)=O)cc2C)cc(C2Nc3ccccc3C(=O)N2Cc2ccco2)cc1,524.21909,[M-H]-,60.0,test,COc1ccc(C2Nc3ccccc3C(=O)N2Cc2ccco2)cc1COc1c(C)cc(NC(C)=O)cc1C +554134,COc1c(COc2c(C)cc(NC(C)=O)cc2C)cc(C2Nc3ccccc3C(=O)N2Cc2ccco2)cc1,524.21909,[M-H]-,30.0,test,COc1ccc(C2Nc3ccccc3C(=O)N2Cc2ccco2)cc1COc1c(C)cc(NC(C)=O)cc1C +554135,COc1c(COc2c(C)cc(NC(C)=O)cc2C)cc(C2Nc3ccccc3C(=O)N2Cc2ccco2)cc1,524.21909,[M-H]-,20.0,test,COc1ccc(C2Nc3ccccc3C(=O)N2Cc2ccco2)cc1COc1c(C)cc(NC(C)=O)cc1C +554136,COc1c(COc2c(C)cc(NC(C)=O)cc2C)cc(C2Nc3ccccc3C(=O)N2Cc2ccco2)cc1,570.22457,[M+FA]-,20.0,test,COc1ccc(C2Nc3ccccc3C(=O)N2Cc2ccco2)cc1COc1c(C)cc(NC(C)=O)cc1C +554137,COc1c(COc2c(C)cc(NC(C)=O)cc2C)cc(C2Nc3ccccc3C(=O)N2Cc2ccco2)cc1,570.22457,[M+FA]-,20.0,test,COc1ccc(C2Nc3ccccc3C(=O)N2Cc2ccco2)cc1COc1c(C)cc(NC(C)=O)cc1C +554138,COc1c(COc2c(C)cc(NC(C)=O)cc2C)cc(C2Nc3ccccc3C(=O)N2Cc2ccco2)cc1,570.22457,[M+FA]-,60.0,test,COc1ccc(C2Nc3ccccc3C(=O)N2Cc2ccco2)cc1COc1c(C)cc(NC(C)=O)cc1C +554139,COc1c(COc2c(C)cc(NC(C)=O)cc2C)cc(C2Nc3ccccc3C(=O)N2Cc2ccco2)cc1,570.22457,[M+FA]-,15.0,test,COc1ccc(C2Nc3ccccc3C(=O)N2Cc2ccco2)cc1COc1c(C)cc(NC(C)=O)cc1C +554140,COc1c(COc2c(C)cc(NC(C)=O)cc2C)cc(C2Nc3ccccc3C(=O)N2Cc2ccco2)cc1,570.22457,[M+FA]-,20.0,test,COc1ccc(C2Nc3ccccc3C(=O)N2Cc2ccco2)cc1COc1c(C)cc(NC(C)=O)cc1C +554141,COc1c(COc2c(C)cc(NC(C)=O)cc2C)cc(C2Nc3ccccc3C(=O)N2Cc2ccco2)cc1,570.22457,[M+FA]-,60.0,test,COc1ccc(C2Nc3ccccc3C(=O)N2Cc2ccco2)cc1COc1c(C)cc(NC(C)=O)cc1C +554142,COc1c(COc2c(C)cc(NC(C)=O)cc2C)cc(C2Nc3ccccc3C(=O)N2Cc2ccco2)cc1,570.22457,[M+FA]-,15.0,test,COc1ccc(C2Nc3ccccc3C(=O)N2Cc2ccco2)cc1COc1c(C)cc(NC(C)=O)cc1C +554143,COc1c(COc2c(C)cc(NC(C)=O)cc2C)cc(C2Nc3ccccc3C(=O)N2Cc2ccco2)cc1,570.22457,[M+FA]-,20.0,test,COc1ccc(C2Nc3ccccc3C(=O)N2Cc2ccco2)cc1COc1c(C)cc(NC(C)=O)cc1C +554144,COc1c(COc2c(C)cc(NC(C)=O)cc2C)cc(C2Nc3ccccc3C(=O)N2Cc2ccco2)cc1,526.23365,[M+H]+,20.0,test,COc1ccc(C2Nc3ccccc3C(=O)N2Cc2ccco2)cc1COc1c(C)cc(NC(C)=O)cc1C +554145,COc1c(COc2c(C)cc(NC(C)=O)cc2C)cc(C2Nc3ccccc3C(=O)N2Cc2ccco2)cc1,526.23365,[M+H]+,20.0,test,COc1ccc(C2Nc3ccccc3C(=O)N2Cc2ccco2)cc1COc1c(C)cc(NC(C)=O)cc1C +554146,COc1c(COc2c(C)cc(NC(C)=O)cc2C)cc(C2Nc3ccccc3C(=O)N2Cc2ccco2)cc1,526.23365,[M+H]+,60.0,test,COc1ccc(C2Nc3ccccc3C(=O)N2Cc2ccco2)cc1COc1c(C)cc(NC(C)=O)cc1C +554147,COc1c(COc2c(C)cc(NC(C)=O)cc2C)cc(C2Nc3ccccc3C(=O)N2Cc2ccco2)cc1,526.23365,[M+H]+,30.0,test,COc1ccc(C2Nc3ccccc3C(=O)N2Cc2ccco2)cc1COc1c(C)cc(NC(C)=O)cc1C +554148,COc1c(COc2c(C)cc(NC(C)=O)cc2C)cc(C2Nc3ccccc3C(=O)N2Cc2ccco2)cc1,526.23365,[M+H]+,20.0,test,COc1ccc(C2Nc3ccccc3C(=O)N2Cc2ccco2)cc1COc1c(C)cc(NC(C)=O)cc1C +554149,COc1c(COc2c(C)cc(NC(C)=O)cc2C)cc(C2Nc3ccccc3C(=O)N2Cc2ccco2)cc1,526.23365,[M+H]+,60.0,test,COc1ccc(C2Nc3ccccc3C(=O)N2Cc2ccco2)cc1COc1c(C)cc(NC(C)=O)cc1C +554150,COc1c(COc2c(C)cc(NC(C)=O)cc2C)cc(C2Nc3ccccc3C(=O)N2Cc2ccco2)cc1,526.23365,[M+H]+,30.0,test,COc1ccc(C2Nc3ccccc3C(=O)N2Cc2ccco2)cc1COc1c(C)cc(NC(C)=O)cc1C +554151,COc1c(COc2c(C)cc(NC(C)=O)cc2C)cc(C2Nc3ccccc3C(=O)N2Cc2ccco2)cc1,526.23365,[M+H]+,20.0,test,COc1ccc(C2Nc3ccccc3C(=O)N2Cc2ccco2)cc1COc1c(C)cc(NC(C)=O)cc1C +554152,COc1c(COc2c(C)cc(NC(C)=O)cc2C)cc(C2Nc3ccccc3C(=O)N2Cc2ccco2)cc1,548.21559,[M+Na]+,20.0,test,COc1ccc(C2Nc3ccccc3C(=O)N2Cc2ccco2)cc1COc1c(C)cc(NC(C)=O)cc1C +554153,COc1c(COc2c(C)cc(NC(C)=O)cc2C)cc(C2Nc3ccccc3C(=O)N2Cc2ccco2)cc1,548.21559,[M+Na]+,20.0,test,COc1ccc(C2Nc3ccccc3C(=O)N2Cc2ccco2)cc1COc1c(C)cc(NC(C)=O)cc1C +554154,COc1c(COc2c(C)cc(NC(C)=O)cc2C)cc(C2Nc3ccccc3C(=O)N2Cc2ccco2)cc1,548.21559,[M+Na]+,45.0,test,COc1ccc(C2Nc3ccccc3C(=O)N2Cc2ccco2)cc1COc1c(C)cc(NC(C)=O)cc1C +554155,COCCCc1c(C(=O)Nc2ccccc2-c2nc3c(ncc(CN4CCCC4)c3)s2)nc(-c2ccccc2)s1,570.19919,[M+H]+,20.0,test,COCCCc1sc(-c2ccccc2)nc1C(=O)Nc1ccccc1-c1nc2cc(CN3CCCC3)cnc2s1 +554156,COCCCc1c(C(=O)Nc2ccccc2-c2nc3c(ncc(CN4CCCC4)c3)s2)nc(-c2ccccc2)s1,570.19919,[M+H]+,20.0,test,COCCCc1sc(-c2ccccc2)nc1C(=O)Nc1ccccc1-c1nc2cc(CN3CCCC3)cnc2s1 +554157,COCCCc1c(C(=O)Nc2ccccc2-c2nc3c(ncc(CN4CCCC4)c3)s2)nc(-c2ccccc2)s1,570.19919,[M+H]+,60.0,test,COCCCc1sc(-c2ccccc2)nc1C(=O)Nc1ccccc1-c1nc2cc(CN3CCCC3)cnc2s1 +554158,COCCCc1c(C(=O)Nc2ccccc2-c2nc3c(ncc(CN4CCCC4)c3)s2)nc(-c2ccccc2)s1,570.19919,[M+H]+,30.0,test,COCCCc1sc(-c2ccccc2)nc1C(=O)Nc1ccccc1-c1nc2cc(CN3CCCC3)cnc2s1 +554159,COCCCc1c(C(=O)Nc2ccccc2-c2nc3c(ncc(CN4CCCC4)c3)s2)nc(-c2ccccc2)s1,570.19919,[M+H]+,20.0,test,COCCCc1sc(-c2ccccc2)nc1C(=O)Nc1ccccc1-c1nc2cc(CN3CCCC3)cnc2s1 +554160,COCCCc1c(C(=O)Nc2ccccc2-c2nc3c(ncc(CN4CCCC4)c3)s2)nc(-c2ccccc2)s1,570.19919,[M+H]+,60.0,test,COCCCc1sc(-c2ccccc2)nc1C(=O)Nc1ccccc1-c1nc2cc(CN3CCCC3)cnc2s1 +554161,COCCCc1c(C(=O)Nc2ccccc2-c2nc3c(ncc(CN4CCCC4)c3)s2)nc(-c2ccccc2)s1,570.19919,[M+H]+,30.0,test,COCCCc1sc(-c2ccccc2)nc1C(=O)Nc1ccccc1-c1nc2cc(CN3CCCC3)cnc2s1 +554162,COCCCc1c(C(=O)Nc2ccccc2-c2nc3c(ncc(CN4CCCC4)c3)s2)nc(-c2ccccc2)s1,570.19919,[M+H]+,20.0,test,COCCCc1sc(-c2ccccc2)nc1C(=O)Nc1ccccc1-c1nc2cc(CN3CCCC3)cnc2s1 +554163,Cc1c(N(C)C)ccc(Cn2cnc3c2C[C@@H](C(=O)O)N(C(=O)C(c2ccccc2)c2ccccc2)C3)c1,507.24016,[M-H]-,20.0,test,Cc1cc(Cn2cnc3c2C[C@@H](C(=O)O)N(C(=O)C(c2ccccc2)c2ccccc2)C3)ccc1N(C)C +554164,Cc1c(N(C)C)ccc(Cn2cnc3c2C[C@@H](C(=O)O)N(C(=O)C(c2ccccc2)c2ccccc2)C3)c1,507.24016,[M-H]-,20.0,test,Cc1cc(Cn2cnc3c2C[C@@H](C(=O)O)N(C(=O)C(c2ccccc2)c2ccccc2)C3)ccc1N(C)C +554165,Cc1c(N(C)C)ccc(Cn2cnc3c2C[C@@H](C(=O)O)N(C(=O)C(c2ccccc2)c2ccccc2)C3)c1,507.24016,[M-H]-,60.0,test,Cc1cc(Cn2cnc3c2C[C@@H](C(=O)O)N(C(=O)C(c2ccccc2)c2ccccc2)C3)ccc1N(C)C +554166,Cc1c(N(C)C)ccc(Cn2cnc3c2C[C@@H](C(=O)O)N(C(=O)C(c2ccccc2)c2ccccc2)C3)c1,507.24016,[M-H]-,30.0,test,Cc1cc(Cn2cnc3c2C[C@@H](C(=O)O)N(C(=O)C(c2ccccc2)c2ccccc2)C3)ccc1N(C)C +554167,Cc1c(N(C)C)ccc(Cn2cnc3c2C[C@@H](C(=O)O)N(C(=O)C(c2ccccc2)c2ccccc2)C3)c1,507.24016,[M-H]-,20.0,test,Cc1cc(Cn2cnc3c2C[C@@H](C(=O)O)N(C(=O)C(c2ccccc2)c2ccccc2)C3)ccc1N(C)C +554168,C[C@@H]1O[C@H]2O[C@@H]3[C@@H](C)OC(c4c(O)c5c(cc4)C(=O)c4c(ccc(C[C@@](C)(O)CC(=O)O)c4O)C5=O)C[C@H]3O[C@H]2CC1=O,595.1821,[M-H]-,20.0,test,C[C@@H]1O[C@H]2O[C@@H]3[C@@H](C)OC(c4ccc5c(c4O)C(=O)c4ccc(C[C@@](C)(O)CC(=O)O)c(O)c4C5=O)C[C@H]3O[C@H]2CC1=O +554169,C[C@@H]1O[C@H]2O[C@@H]3[C@@H](C)OC(c4c(O)c5c(cc4)C(=O)c4c(ccc(C[C@@](C)(O)CC(=O)O)c4O)C5=O)C[C@H]3O[C@H]2CC1=O,595.1821,[M-H]-,20.0,test,C[C@@H]1O[C@H]2O[C@@H]3[C@@H](C)OC(c4ccc5c(c4O)C(=O)c4ccc(C[C@@](C)(O)CC(=O)O)c(O)c4C5=O)C[C@H]3O[C@H]2CC1=O +554170,C[C@@H]1O[C@H]2O[C@@H]3[C@@H](C)OC(c4c(O)c5c(cc4)C(=O)c4c(ccc(C[C@@](C)(O)CC(=O)O)c4O)C5=O)C[C@H]3O[C@H]2CC1=O,595.1821,[M-H]-,60.0,test,C[C@@H]1O[C@H]2O[C@@H]3[C@@H](C)OC(c4ccc5c(c4O)C(=O)c4ccc(C[C@@](C)(O)CC(=O)O)c(O)c4C5=O)C[C@H]3O[C@H]2CC1=O +554171,C[C@@H]1O[C@H]2O[C@@H]3[C@@H](C)OC(c4c(O)c5c(cc4)C(=O)c4c(ccc(C[C@@](C)(O)CC(=O)O)c4O)C5=O)C[C@H]3O[C@H]2CC1=O,595.1821,[M-H]-,60.0,test,C[C@@H]1O[C@H]2O[C@@H]3[C@@H](C)OC(c4ccc5c(c4O)C(=O)c4ccc(C[C@@](C)(O)CC(=O)O)c(O)c4C5=O)C[C@H]3O[C@H]2CC1=O +554172,CN(C)C/C=C/C(=O)Nc1cnc(C(=O)N[C@@]2(C)CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1,585.24987,[M-H]-,20.0,test,CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N[C@@]2(C)CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)nc1 +554173,CN(C)C/C=C/C(=O)Nc1cnc(C(=O)N[C@@]2(C)CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1,585.24987,[M-H]-,20.0,test,CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N[C@@]2(C)CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)nc1 +554174,CN(C)C/C=C/C(=O)Nc1cnc(C(=O)N[C@@]2(C)CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1,585.24987,[M-H]-,60.0,test,CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N[C@@]2(C)CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)nc1 +554175,CN(C)C/C=C/C(=O)Nc1cnc(C(=O)N[C@@]2(C)CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1,585.24987,[M-H]-,30.0,test,CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N[C@@]2(C)CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)nc1 +554176,CN(C)C/C=C/C(=O)Nc1cnc(C(=O)N[C@@]2(C)CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1,585.24987,[M-H]-,20.0,test,CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N[C@@]2(C)CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)nc1 +554177,CN(C)C/C=C/C(=O)Nc1cnc(C(=O)N[C@@]2(C)CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1,621.22655,[M+Cl]-,20.0,test,CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N[C@@]2(C)CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)nc1 +554178,CN(C)C/C=C/C(=O)Nc1cnc(C(=O)N[C@@]2(C)CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1,621.22655,[M+Cl]-,20.0,test,CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N[C@@]2(C)CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)nc1 +554179,CN(C)C/C=C/C(=O)Nc1cnc(C(=O)N[C@@]2(C)CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1,621.22655,[M+Cl]-,60.0,test,CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N[C@@]2(C)CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)nc1 +554180,CN(C)C/C=C/C(=O)Nc1cnc(C(=O)N[C@@]2(C)CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1,621.22655,[M+Cl]-,15.0,test,CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N[C@@]2(C)CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)nc1 +554181,CN(C)C/C=C/C(=O)Nc1cnc(C(=O)N[C@@]2(C)CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1,621.22655,[M+Cl]-,20.0,test,CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N[C@@]2(C)CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)nc1 +554182,CN(C)C/C=C/C(=O)Nc1cnc(C(=O)N[C@@]2(C)CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1,631.25535,[M+FA]-,20.0,test,CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N[C@@]2(C)CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)nc1 +554183,CN(C)C/C=C/C(=O)Nc1cnc(C(=O)N[C@@]2(C)CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1,631.25535,[M+FA]-,20.0,test,CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N[C@@]2(C)CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)nc1 +554184,CN(C)C/C=C/C(=O)Nc1cnc(C(=O)N[C@@]2(C)CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1,631.25535,[M+FA]-,60.0,test,CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N[C@@]2(C)CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)nc1 +554185,CN(C)C/C=C/C(=O)Nc1cnc(C(=O)N[C@@]2(C)CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1,631.25535,[M+FA]-,15.0,test,CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N[C@@]2(C)CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)nc1 +554186,CN(C)C/C=C/C(=O)Nc1cnc(C(=O)N[C@@]2(C)CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1,631.25535,[M+FA]-,20.0,test,CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N[C@@]2(C)CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)nc1 +554187,CN(C)C/C=C/C(=O)Nc1cnc(C(=O)N[C@@]2(C)CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1,587.26443,[M+H]+,20.0,test,CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N[C@@]2(C)CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)nc1 +554188,CN(C)C/C=C/C(=O)Nc1cnc(C(=O)N[C@@]2(C)CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1,587.26443,[M+H]+,20.0,test,CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N[C@@]2(C)CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)nc1 +554189,CN(C)C/C=C/C(=O)Nc1cnc(C(=O)N[C@@]2(C)CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1,587.26443,[M+H]+,60.0,test,CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N[C@@]2(C)CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)nc1 +554190,CN(C)C/C=C/C(=O)Nc1cnc(C(=O)N[C@@]2(C)CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1,587.26443,[M+H]+,30.0,test,CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N[C@@]2(C)CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)nc1 +554191,CN(C)C/C=C/C(=O)Nc1cnc(C(=O)N[C@@]2(C)CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1,587.26443,[M+H]+,20.0,test,CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N[C@@]2(C)CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)nc1 +554192,CN(C)C/C=C/C(=O)Nc1cnc(C(=O)N[C@@]2(C)CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1,587.26443,[M+H]+,20.0,test,CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N[C@@]2(C)CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)nc1 +554193,CN(C)C/C=C/C(=O)Nc1cnc(C(=O)N[C@@]2(C)CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1,587.26443,[M+H]+,20.0,test,CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N[C@@]2(C)CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)nc1 +554194,CN(C)C/C=C/C(=O)Nc1cnc(C(=O)N[C@@]2(C)CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1,587.26443,[M+H]+,60.0,test,CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N[C@@]2(C)CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)nc1 +554195,CN(C)C/C=C/C(=O)Nc1cnc(C(=O)N[C@@]2(C)CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1,587.26443,[M+H]+,30.0,test,CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N[C@@]2(C)CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)nc1 +554196,CN(C)C/C=C/C(=O)Nc1cnc(C(=O)N[C@@]2(C)CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1,587.26443,[M+H]+,20.0,test,CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N[C@@]2(C)CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)nc1 +554197,CN(C)C/C=C/C(=O)Nc1cnc(C(=O)N[C@@]2(C)CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1,587.26443,[M+H]+,20.0,test,CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N[C@@]2(C)CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)nc1 +554198,CN(C)C/C=C/C(=O)Nc1cnc(C(=O)N[C@@]2(C)CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1,587.26443,[M+H]+,20.0,test,CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N[C@@]2(C)CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)nc1 +554199,CN(C)C/C=C/C(=O)Nc1cnc(C(=O)N[C@@]2(C)CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1,587.26443,[M+H]+,60.0,test,CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N[C@@]2(C)CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)nc1 +554200,CN(C)C/C=C/C(=O)Nc1cnc(C(=O)N[C@@]2(C)CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1,587.26443,[M+H]+,30.0,test,CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N[C@@]2(C)CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)nc1 +554201,CN(C)C/C=C/C(=O)Nc1cnc(C(=O)N[C@@]2(C)CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1,587.26443,[M+H]+,20.0,test,CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N[C@@]2(C)CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)nc1 +554202,COc1c(OC)cc(CCN(C)CCCOc2ccc(S(=O)(=O)c3c4ccccn4cc3C(C)C)cc2)cc1,551.25742,[M+H]+,20.0,test,COc1ccc(CCN(C)CCCOc2ccc(S(=O)(=O)c3c(C(C)C)cn4ccccc34)cc2)cc1OC +554203,COc1c(OC)cc(CCN(C)CCCOc2ccc(S(=O)(=O)c3c4ccccn4cc3C(C)C)cc2)cc1,551.25742,[M+H]+,20.0,test,COc1ccc(CCN(C)CCCOc2ccc(S(=O)(=O)c3c(C(C)C)cn4ccccc34)cc2)cc1OC +554204,COc1c(OC)cc(CCN(C)CCCOc2ccc(S(=O)(=O)c3c4ccccn4cc3C(C)C)cc2)cc1,551.25742,[M+H]+,60.0,test,COc1ccc(CCN(C)CCCOc2ccc(S(=O)(=O)c3c(C(C)C)cn4ccccc34)cc2)cc1OC +554205,COc1c(OC)cc(CCN(C)CCCOc2ccc(S(=O)(=O)c3c4ccccn4cc3C(C)C)cc2)cc1,551.25742,[M+H]+,20.0,test,COc1ccc(CCN(C)CCCOc2ccc(S(=O)(=O)c3c(C(C)C)cn4ccccc34)cc2)cc1OC +554206,COc1c(OC)cc(CCN(C)CCCOc2ccc(S(=O)(=O)c3c4ccccn4cc3C(C)C)cc2)cc1,551.25742,[M+H]+,45.0,test,COc1ccc(CCN(C)CCCOc2ccc(S(=O)(=O)c3c(C(C)C)cn4ccccc34)cc2)cc1OC +554207,COc1c(OC)cc(CCN(C)CCCOc2ccc(S(=O)(=O)c3c4ccccn4cc3C(C)C)cc2)cc1,551.25742,[M+H]+,60.0,test,COc1ccc(CCN(C)CCCOc2ccc(S(=O)(=O)c3c(C(C)C)cn4ccccc34)cc2)cc1OC +554208,COc1c(OC)cc(CCN(C)CCCOc2ccc(S(=O)(=O)c3c4ccccn4cc3C(C)C)cc2)cc1,551.25742,[M+H]+,20.0,test,COc1ccc(CCN(C)CCCOc2ccc(S(=O)(=O)c3c(C(C)C)cn4ccccc34)cc2)cc1OC +554209,COc1c(OC)cc(CCN(C)CCCOc2ccc(S(=O)(=O)c3c4ccccn4cc3C(C)C)cc2)cc1,551.25742,[M+H]+,45.0,test,COc1ccc(CCN(C)CCCOc2ccc(S(=O)(=O)c3c(C(C)C)cn4ccccc34)cc2)cc1OC +554210,CN(CCCCCCNc1c2ccc(Cl)cc2ncc1)CCCCCCNc1c2ccc(Cl)cc2ncc1,550.25098,[M-H]-,60.0,test,CN(CCCCCCNc1ccnc2cc(Cl)ccc12)CCCCCCNc1ccnc2cc(Cl)ccc12 +554211,CN(CCCCCCNc1c2ccc(Cl)cc2ncc1)CCCCCCNc1c2ccc(Cl)cc2ncc1,550.25098,[M-H]-,60.0,test,CN(CCCCCCNc1ccnc2cc(Cl)ccc12)CCCCCCNc1ccnc2cc(Cl)ccc12 +554212,CN(CCCCCCNc1c2ccc(Cl)cc2ncc1)CCCCCCNc1c2ccc(Cl)cc2ncc1,586.22765,[M+Cl]-,20.0,test,CN(CCCCCCNc1ccnc2cc(Cl)ccc12)CCCCCCNc1ccnc2cc(Cl)ccc12 +554213,CN(CCCCCCNc1c2ccc(Cl)cc2ncc1)CCCCCCNc1c2ccc(Cl)cc2ncc1,586.22765,[M+Cl]-,20.0,test,CN(CCCCCCNc1ccnc2cc(Cl)ccc12)CCCCCCNc1ccnc2cc(Cl)ccc12 +554214,CN(CCCCCCNc1c2ccc(Cl)cc2ncc1)CCCCCCNc1c2ccc(Cl)cc2ncc1,586.22765,[M+Cl]-,30.0,test,CN(CCCCCCNc1ccnc2cc(Cl)ccc12)CCCCCCNc1ccnc2cc(Cl)ccc12 +554215,CN(CCCCCCNc1c2ccc(Cl)cc2ncc1)CCCCCCNc1c2ccc(Cl)cc2ncc1,586.22765,[M+Cl]-,20.0,test,CN(CCCCCCNc1ccnc2cc(Cl)ccc12)CCCCCCNc1ccnc2cc(Cl)ccc12 +554216,CN(CCCCCCNc1c2ccc(Cl)cc2ncc1)CCCCCCNc1c2ccc(Cl)cc2ncc1,596.25645,[M+FA]-,20.0,test,CN(CCCCCCNc1ccnc2cc(Cl)ccc12)CCCCCCNc1ccnc2cc(Cl)ccc12 +554217,CN(CCCCCCNc1c2ccc(Cl)cc2ncc1)CCCCCCNc1c2ccc(Cl)cc2ncc1,596.25645,[M+FA]-,20.0,test,CN(CCCCCCNc1ccnc2cc(Cl)ccc12)CCCCCCNc1ccnc2cc(Cl)ccc12 +554218,CN(CCCCCCNc1c2ccc(Cl)cc2ncc1)CCCCCCNc1c2ccc(Cl)cc2ncc1,596.25645,[M+FA]-,60.0,test,CN(CCCCCCNc1ccnc2cc(Cl)ccc12)CCCCCCNc1ccnc2cc(Cl)ccc12 +554219,CN(CCCCCCNc1c2ccc(Cl)cc2ncc1)CCCCCCNc1c2ccc(Cl)cc2ncc1,596.25645,[M+FA]-,15.0,test,CN(CCCCCCNc1ccnc2cc(Cl)ccc12)CCCCCCNc1ccnc2cc(Cl)ccc12 +554220,CN(CCCCCCNc1c2ccc(Cl)cc2ncc1)CCCCCCNc1c2ccc(Cl)cc2ncc1,596.25645,[M+FA]-,20.0,test,CN(CCCCCCNc1ccnc2cc(Cl)ccc12)CCCCCCNc1ccnc2cc(Cl)ccc12 +554221,CN(CCCCCCNc1c2ccc(Cl)cc2ncc1)CCCCCCNc1c2ccc(Cl)cc2ncc1,552.26553,[M+H]+,20.0,test,CN(CCCCCCNc1ccnc2cc(Cl)ccc12)CCCCCCNc1ccnc2cc(Cl)ccc12 +554222,CN(CCCCCCNc1c2ccc(Cl)cc2ncc1)CCCCCCNc1c2ccc(Cl)cc2ncc1,552.26553,[M+H]+,20.0,test,CN(CCCCCCNc1ccnc2cc(Cl)ccc12)CCCCCCNc1ccnc2cc(Cl)ccc12 +554223,CN(CCCCCCNc1c2ccc(Cl)cc2ncc1)CCCCCCNc1c2ccc(Cl)cc2ncc1,552.26553,[M+H]+,60.0,test,CN(CCCCCCNc1ccnc2cc(Cl)ccc12)CCCCCCNc1ccnc2cc(Cl)ccc12 +554224,CN(CCCCCCNc1c2ccc(Cl)cc2ncc1)CCCCCCNc1c2ccc(Cl)cc2ncc1,552.26553,[M+H]+,20.0,test,CN(CCCCCCNc1ccnc2cc(Cl)ccc12)CCCCCCNc1ccnc2cc(Cl)ccc12 +554225,CN(CCCCCCNc1c2ccc(Cl)cc2ncc1)CCCCCCNc1c2ccc(Cl)cc2ncc1,552.26553,[M+H]+,60.0,test,CN(CCCCCCNc1ccnc2cc(Cl)ccc12)CCCCCCNc1ccnc2cc(Cl)ccc12 +554226,CCCCc1c(C(=O)c2ccc(OCCCN(CCCC)CCCC)cc2)c2c(ccc(NS(C)(=O)=O)c2)o1,555.28982,[M-H]-,20.0,test,CCCCc1oc2ccc(NS(C)(=O)=O)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1 +554227,CCCCc1c(C(=O)c2ccc(OCCCN(CCCC)CCCC)cc2)c2c(ccc(NS(C)(=O)=O)c2)o1,555.28982,[M-H]-,20.0,test,CCCCc1oc2ccc(NS(C)(=O)=O)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1 +554228,CCCCc1c(C(=O)c2ccc(OCCCN(CCCC)CCCC)cc2)c2c(ccc(NS(C)(=O)=O)c2)o1,555.28982,[M-H]-,60.0,test,CCCCc1oc2ccc(NS(C)(=O)=O)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1 +554229,CCCCc1c(C(=O)c2ccc(OCCCN(CCCC)CCCC)cc2)c2c(ccc(NS(C)(=O)=O)c2)o1,555.28982,[M-H]-,20.0,test,CCCCc1oc2ccc(NS(C)(=O)=O)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1 +554230,CCCCc1c(C(=O)c2ccc(OCCCN(CCCC)CCCC)cc2)c2c(ccc(NS(C)(=O)=O)c2)o1,555.28982,[M-H]-,60.0,test,CCCCc1oc2ccc(NS(C)(=O)=O)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1 +554231,CCCCc1c(C(=O)c2ccc(OCCCN(CCCC)CCCC)cc2)c2c(ccc(NS(C)(=O)=O)c2)o1,555.28982,[M-H]-,20.0,test,CCCCc1oc2ccc(NS(C)(=O)=O)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1 +554232,CCCCc1c(C(=O)c2ccc(OCCCN(CCCC)CCCC)cc2)c2c(ccc(NS(C)(=O)=O)c2)o1,591.26649,[M+Cl]-,20.0,test,CCCCc1oc2ccc(NS(C)(=O)=O)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1 +554233,CCCCc1c(C(=O)c2ccc(OCCCN(CCCC)CCCC)cc2)c2c(ccc(NS(C)(=O)=O)c2)o1,591.26649,[M+Cl]-,20.0,test,CCCCc1oc2ccc(NS(C)(=O)=O)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1 +554234,CCCCc1c(C(=O)c2ccc(OCCCN(CCCC)CCCC)cc2)c2c(ccc(NS(C)(=O)=O)c2)o1,591.26649,[M+Cl]-,60.0,test,CCCCc1oc2ccc(NS(C)(=O)=O)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1 +554235,CCCCc1c(C(=O)c2ccc(OCCCN(CCCC)CCCC)cc2)c2c(ccc(NS(C)(=O)=O)c2)o1,591.26649,[M+Cl]-,15.0,test,CCCCc1oc2ccc(NS(C)(=O)=O)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1 +554236,CCCCc1c(C(=O)c2ccc(OCCCN(CCCC)CCCC)cc2)c2c(ccc(NS(C)(=O)=O)c2)o1,591.26649,[M+Cl]-,20.0,test,CCCCc1oc2ccc(NS(C)(=O)=O)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1 +554237,CCCCc1c(C(=O)c2ccc(OCCCN(CCCC)CCCC)cc2)c2c(ccc(NS(C)(=O)=O)c2)o1,555.28982,[M-H]-,20.0,test,CCCCc1oc2ccc(NS(C)(=O)=O)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1 +554238,CCCCc1c(C(=O)c2ccc(OCCCN(CCCC)CCCC)cc2)c2c(ccc(NS(C)(=O)=O)c2)o1,555.28982,[M-H]-,20.0,test,CCCCc1oc2ccc(NS(C)(=O)=O)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1 +554239,CCCCc1c(C(=O)c2ccc(OCCCN(CCCC)CCCC)cc2)c2c(ccc(NS(C)(=O)=O)c2)o1,555.28982,[M-H]-,60.0,test,CCCCc1oc2ccc(NS(C)(=O)=O)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1 +554240,CCCCc1c(C(=O)c2ccc(OCCCN(CCCC)CCCC)cc2)c2c(ccc(NS(C)(=O)=O)c2)o1,555.28982,[M-H]-,60.0,test,CCCCc1oc2ccc(NS(C)(=O)=O)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1 +554241,CCCCc1c(C(=O)c2ccc(OCCCN(CCCC)CCCC)cc2)c2c(ccc(NS(C)(=O)=O)c2)o1,557.30437,[M+H]+,20.0,test,CCCCc1oc2ccc(NS(C)(=O)=O)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1 +554242,CCCCc1c(C(=O)c2ccc(OCCCN(CCCC)CCCC)cc2)c2c(ccc(NS(C)(=O)=O)c2)o1,557.30437,[M+H]+,20.0,test,CCCCc1oc2ccc(NS(C)(=O)=O)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1 +554243,CCCCc1c(C(=O)c2ccc(OCCCN(CCCC)CCCC)cc2)c2c(ccc(NS(C)(=O)=O)c2)o1,557.30437,[M+H]+,60.0,test,CCCCc1oc2ccc(NS(C)(=O)=O)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1 +554244,CCCCc1c(C(=O)c2ccc(OCCCN(CCCC)CCCC)cc2)c2c(ccc(NS(C)(=O)=O)c2)o1,557.30437,[M+H]+,45.0,test,CCCCc1oc2ccc(NS(C)(=O)=O)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1 +554245,CCCCc1c(C(=O)c2ccc(OCCCN(CCCC)CCCC)cc2)c2c(ccc(NS(C)(=O)=O)c2)o1,557.30437,[M+H]+,60.0,test,CCCCc1oc2ccc(NS(C)(=O)=O)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1 +554246,CCCCc1c(C(=O)c2ccc(OCCCN(CCCC)CCCC)cc2)c2c(ccc(NS(C)(=O)=O)c2)o1,557.30437,[M+H]+,45.0,test,CCCCc1oc2ccc(NS(C)(=O)=O)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1 +554247,CCCCc1c(C(=O)c2ccc(OCCCN(CCCC)CCCC)cc2)c2c(ccc(NS(C)(=O)=O)c2)o1,557.30437,[M+H]+,20.0,test,CCCCc1oc2ccc(NS(C)(=O)=O)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1 +554248,CCCCc1c(C(=O)c2ccc(OCCCN(CCCC)CCCC)cc2)c2c(ccc(NS(C)(=O)=O)c2)o1,557.30437,[M+H]+,20.0,test,CCCCc1oc2ccc(NS(C)(=O)=O)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1 +554249,CCCCc1c(C(=O)c2ccc(OCCCN(CCCC)CCCC)cc2)c2c(ccc(NS(C)(=O)=O)c2)o1,557.30437,[M+H]+,60.0,test,CCCCc1oc2ccc(NS(C)(=O)=O)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1 +554250,CCCCc1c(C(=O)c2ccc(OCCCN(CCCC)CCCC)cc2)c2c(ccc(NS(C)(=O)=O)c2)o1,557.30437,[M+H]+,45.0,test,CCCCc1oc2ccc(NS(C)(=O)=O)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1 +554251,CCCCc1c(C(=O)c2ccc(OCCCN(CCCC)CCCC)cc2)c2c(ccc(NS(C)(=O)=O)c2)o1,557.30437,[M+H]+,60.0,test,CCCCc1oc2ccc(NS(C)(=O)=O)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1 +554252,CCCCc1c(C(=O)c2ccc(OCCCN(CCCC)CCCC)cc2)c2c(ccc(NS(C)(=O)=O)c2)o1,557.30437,[M+H]+,45.0,test,CCCCc1oc2ccc(NS(C)(=O)=O)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1 +554253,CCCCc1c(C(=O)c2ccc(OCCCN(CCCC)CCCC)cc2)c2c(ccc(NS(C)(=O)=O)c2)o1,555.28982,[M-H]-,20.0,test,CCCCc1oc2ccc(NS(C)(=O)=O)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1 +554254,CCCCc1c(C(=O)c2ccc(OCCCN(CCCC)CCCC)cc2)c2c(ccc(NS(C)(=O)=O)c2)o1,555.28982,[M-H]-,20.0,test,CCCCc1oc2ccc(NS(C)(=O)=O)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1 +554255,CCCCc1c(C(=O)c2ccc(OCCCN(CCCC)CCCC)cc2)c2c(ccc(NS(C)(=O)=O)c2)o1,555.28982,[M-H]-,60.0,test,CCCCc1oc2ccc(NS(C)(=O)=O)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1 +554256,CCCCc1c(C(=O)c2ccc(OCCCN(CCCC)CCCC)cc2)c2c(ccc(NS(C)(=O)=O)c2)o1,555.28982,[M-H]-,20.0,test,CCCCc1oc2ccc(NS(C)(=O)=O)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1 +554257,CCCCc1c(C(=O)c2ccc(OCCCN(CCCC)CCCC)cc2)c2c(ccc(NS(C)(=O)=O)c2)o1,555.28982,[M-H]-,60.0,test,CCCCc1oc2ccc(NS(C)(=O)=O)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1 +554258,CCCCc1c(C(=O)c2ccc(OCCCN(CCCC)CCCC)cc2)c2c(ccc(NS(C)(=O)=O)c2)o1,555.28982,[M-H]-,20.0,test,CCCCc1oc2ccc(NS(C)(=O)=O)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1 +554259,CCCCc1c(C(=O)c2ccc(OCCCN(CCCC)CCCC)cc2)c2c(ccc(NS(C)(=O)=O)c2)o1,591.26649,[M+Cl]-,20.0,test,CCCCc1oc2ccc(NS(C)(=O)=O)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1 +554260,CCCCc1c(C(=O)c2ccc(OCCCN(CCCC)CCCC)cc2)c2c(ccc(NS(C)(=O)=O)c2)o1,591.26649,[M+Cl]-,20.0,test,CCCCc1oc2ccc(NS(C)(=O)=O)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1 +554261,CCCCc1c(C(=O)c2ccc(OCCCN(CCCC)CCCC)cc2)c2c(ccc(NS(C)(=O)=O)c2)o1,591.26649,[M+Cl]-,15.0,test,CCCCc1oc2ccc(NS(C)(=O)=O)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1 +554262,CCCCc1c(C(=O)c2ccc(OCCCN(CCCC)CCCC)cc2)c2c(ccc(NS(C)(=O)=O)c2)o1,591.26649,[M+Cl]-,60.0,test,CCCCc1oc2ccc(NS(C)(=O)=O)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1 +554263,CCCCc1c(C(=O)c2ccc(OCCCN(CCCC)CCCC)cc2)c2c(ccc(NS(C)(=O)=O)c2)o1,555.28982,[M-H]-,20.0,test,CCCCc1oc2ccc(NS(C)(=O)=O)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1 +554264,CCCCc1c(C(=O)c2ccc(OCCCN(CCCC)CCCC)cc2)c2c(ccc(NS(C)(=O)=O)c2)o1,555.28982,[M-H]-,20.0,test,CCCCc1oc2ccc(NS(C)(=O)=O)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1 +554265,CCCCc1c(C(=O)c2ccc(OCCCN(CCCC)CCCC)cc2)c2c(ccc(NS(C)(=O)=O)c2)o1,555.28982,[M-H]-,60.0,test,CCCCc1oc2ccc(NS(C)(=O)=O)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1 +554266,CCCCc1c(C(=O)c2ccc(OCCCN(CCCC)CCCC)cc2)c2c(ccc(NS(C)(=O)=O)c2)o1,555.28982,[M-H]-,60.0,test,CCCCc1oc2ccc(NS(C)(=O)=O)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1 +554267,CCCCc1c(C(=O)c2ccc(OCCCN(CCCC)CCCC)cc2)c2c(ccc(NS(C)(=O)=O)c2)o1,591.26649,[M+Cl]-,20.0,test,CCCCc1oc2ccc(NS(C)(=O)=O)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1 +554268,CCCCc1c(C(=O)c2ccc(OCCCN(CCCC)CCCC)cc2)c2c(ccc(NS(C)(=O)=O)c2)o1,591.26649,[M+Cl]-,20.0,test,CCCCc1oc2ccc(NS(C)(=O)=O)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1 +554269,CCCCc1c(C(=O)c2ccc(OCCCN(CCCC)CCCC)cc2)c2c(ccc(NS(C)(=O)=O)c2)o1,591.26649,[M+Cl]-,60.0,test,CCCCc1oc2ccc(NS(C)(=O)=O)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1 +554270,CCCCc1c(C(=O)c2ccc(OCCCN(CCCC)CCCC)cc2)c2c(ccc(NS(C)(=O)=O)c2)o1,557.30437,[M+H]+,20.0,test,CCCCc1oc2ccc(NS(C)(=O)=O)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1 +554271,CCCCc1c(C(=O)c2ccc(OCCCN(CCCC)CCCC)cc2)c2c(ccc(NS(C)(=O)=O)c2)o1,557.30437,[M+H]+,20.0,test,CCCCc1oc2ccc(NS(C)(=O)=O)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1 +554272,CCCCc1c(C(=O)c2ccc(OCCCN(CCCC)CCCC)cc2)c2c(ccc(NS(C)(=O)=O)c2)o1,557.30437,[M+H]+,60.0,test,CCCCc1oc2ccc(NS(C)(=O)=O)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1 +554273,CCCCc1c(C(=O)c2ccc(OCCCN(CCCC)CCCC)cc2)c2c(ccc(NS(C)(=O)=O)c2)o1,557.30437,[M+H]+,45.0,test,CCCCc1oc2ccc(NS(C)(=O)=O)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1 +554274,CCCCc1c(C(=O)c2ccc(OCCCN(CCCC)CCCC)cc2)c2c(ccc(NS(C)(=O)=O)c2)o1,557.30437,[M+H]+,60.0,test,CCCCc1oc2ccc(NS(C)(=O)=O)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1 +554275,CCCCc1c(C(=O)c2ccc(OCCCN(CCCC)CCCC)cc2)c2c(ccc(NS(C)(=O)=O)c2)o1,557.30437,[M+H]+,45.0,test,CCCCc1oc2ccc(NS(C)(=O)=O)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1 +554276,CCCCc1c(C(=O)c2ccc(OCCCN(CCCC)CCCC)cc2)c2c(ccc(NS(C)(=O)=O)c2)o1,557.30437,[M+H]+,20.0,test,CCCCc1oc2ccc(NS(C)(=O)=O)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1 +554277,CCCCc1c(C(=O)c2ccc(OCCCN(CCCC)CCCC)cc2)c2c(ccc(NS(C)(=O)=O)c2)o1,557.30437,[M+H]+,20.0,test,CCCCc1oc2ccc(NS(C)(=O)=O)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1 +554278,CCCCc1c(C(=O)c2ccc(OCCCN(CCCC)CCCC)cc2)c2c(ccc(NS(C)(=O)=O)c2)o1,557.30437,[M+H]+,60.0,test,CCCCc1oc2ccc(NS(C)(=O)=O)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1 +554279,CCCCc1c(C(=O)c2ccc(OCCCN(CCCC)CCCC)cc2)c2c(ccc(NS(C)(=O)=O)c2)o1,557.30437,[M+H]+,45.0,test,CCCCc1oc2ccc(NS(C)(=O)=O)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1 +554280,CCCCc1c(C(=O)c2ccc(OCCCN(CCCC)CCCC)cc2)c2c(ccc(NS(C)(=O)=O)c2)o1,557.30437,[M+H]+,60.0,test,CCCCc1oc2ccc(NS(C)(=O)=O)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1 +554281,CCCCc1c(C(=O)c2ccc(OCCCN(CCCC)CCCC)cc2)c2c(ccc(NS(C)(=O)=O)c2)o1,557.30437,[M+H]+,45.0,test,CCCCc1oc2ccc(NS(C)(=O)=O)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1 +554282,CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)C(CCCCCC(=O)C2CO2)NC(=O)[C@@H]2CCCCN2C1=O,567.31881,[M-H]-,20.0,test,CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)C(CCCCCC(=O)C2CO2)NC(=O)[C@@H]2CCCCN2C1=O +554283,CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)C(CCCCCC(=O)C2CO2)NC(=O)[C@@H]2CCCCN2C1=O,567.31881,[M-H]-,20.0,test,CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)C(CCCCCC(=O)C2CO2)NC(=O)[C@@H]2CCCCN2C1=O +554284,CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)C(CCCCCC(=O)C2CO2)NC(=O)[C@@H]2CCCCN2C1=O,567.31881,[M-H]-,60.0,test,CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)C(CCCCCC(=O)C2CO2)NC(=O)[C@@H]2CCCCN2C1=O +554285,CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)C(CCCCCC(=O)C2CO2)NC(=O)[C@@H]2CCCCN2C1=O,567.31881,[M-H]-,20.0,test,CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)C(CCCCCC(=O)C2CO2)NC(=O)[C@@H]2CCCCN2C1=O +554286,CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)C(CCCCCC(=O)C2CO2)NC(=O)[C@@H]2CCCCN2C1=O,567.31881,[M-H]-,45.0,test,CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)C(CCCCCC(=O)C2CO2)NC(=O)[C@@H]2CCCCN2C1=O +554287,CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)C(CCCCCC(=O)C2CO2)NC(=O)[C@@H]2CCCCN2C1=O,567.31881,[M-H]-,60.0,test,CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)C(CCCCCC(=O)C2CO2)NC(=O)[C@@H]2CCCCN2C1=O +554288,CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)C(CCCCCC(=O)C2CO2)NC(=O)[C@@H]2CCCCN2C1=O,567.31881,[M-H]-,45.0,test,CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)C(CCCCCC(=O)C2CO2)NC(=O)[C@@H]2CCCCN2C1=O +554289,CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)C(CCCCCC(=O)C2CO2)NC(=O)[C@@H]2CCCCN2C1=O,613.32429,[M+FA]-,20.0,test,CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)C(CCCCCC(=O)C2CO2)NC(=O)[C@@H]2CCCCN2C1=O +554290,CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)C(CCCCCC(=O)C2CO2)NC(=O)[C@@H]2CCCCN2C1=O,613.32429,[M+FA]-,20.0,test,CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)C(CCCCCC(=O)C2CO2)NC(=O)[C@@H]2CCCCN2C1=O +554291,CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)C(CCCCCC(=O)C2CO2)NC(=O)[C@@H]2CCCCN2C1=O,613.32429,[M+FA]-,60.0,test,CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)C(CCCCCC(=O)C2CO2)NC(=O)[C@@H]2CCCCN2C1=O +554292,CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)C(CCCCCC(=O)C2CO2)NC(=O)[C@@H]2CCCCN2C1=O,613.32429,[M+FA]-,15.0,test,CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)C(CCCCCC(=O)C2CO2)NC(=O)[C@@H]2CCCCN2C1=O +554293,CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)C(CCCCCC(=O)C2CO2)NC(=O)[C@@H]2CCCCN2C1=O,613.32429,[M+FA]-,20.0,test,CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)C(CCCCCC(=O)C2CO2)NC(=O)[C@@H]2CCCCN2C1=O +554294,CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)C(CCCCCC(=O)C2CO2)NC(=O)[C@@H]2CCCCN2C1=O,613.32429,[M+FA]-,60.0,test,CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)C(CCCCCC(=O)C2CO2)NC(=O)[C@@H]2CCCCN2C1=O +554295,CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)C(CCCCCC(=O)C2CO2)NC(=O)[C@@H]2CCCCN2C1=O,613.32429,[M+FA]-,15.0,test,CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)C(CCCCCC(=O)C2CO2)NC(=O)[C@@H]2CCCCN2C1=O +554296,CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)C(CCCCCC(=O)C2CO2)NC(=O)[C@@H]2CCCCN2C1=O,613.32429,[M+FA]-,20.0,test,CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)C(CCCCCC(=O)C2CO2)NC(=O)[C@@H]2CCCCN2C1=O +554297,CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)C(CCCCCC(=O)C2CO2)NC(=O)[C@@H]2CCCCN2C1=O,569.33336,[M+H]+,20.0,test,CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)C(CCCCCC(=O)C2CO2)NC(=O)[C@@H]2CCCCN2C1=O +554298,CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)C(CCCCCC(=O)C2CO2)NC(=O)[C@@H]2CCCCN2C1=O,569.33336,[M+H]+,20.0,test,CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)C(CCCCCC(=O)C2CO2)NC(=O)[C@@H]2CCCCN2C1=O +554299,CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)C(CCCCCC(=O)C2CO2)NC(=O)[C@@H]2CCCCN2C1=O,569.33336,[M+H]+,60.0,test,CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)C(CCCCCC(=O)C2CO2)NC(=O)[C@@H]2CCCCN2C1=O +554300,CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)C(CCCCCC(=O)C2CO2)NC(=O)[C@@H]2CCCCN2C1=O,569.33336,[M+H]+,30.0,test,CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)C(CCCCCC(=O)C2CO2)NC(=O)[C@@H]2CCCCN2C1=O +554301,CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)C(CCCCCC(=O)C2CO2)NC(=O)[C@@H]2CCCCN2C1=O,569.33336,[M+H]+,20.0,test,CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)C(CCCCCC(=O)C2CO2)NC(=O)[C@@H]2CCCCN2C1=O +554302,CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)C(CCCCCC(=O)C2CO2)NC(=O)[C@@H]2CCCCN2C1=O,569.33336,[M+H]+,60.0,test,CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)C(CCCCCC(=O)C2CO2)NC(=O)[C@@H]2CCCCN2C1=O +554303,CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)C(CCCCCC(=O)C2CO2)NC(=O)[C@@H]2CCCCN2C1=O,569.33336,[M+H]+,30.0,test,CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)C(CCCCCC(=O)C2CO2)NC(=O)[C@@H]2CCCCN2C1=O +554304,CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)C(CCCCCC(=O)C2CO2)NC(=O)[C@@H]2CCCCN2C1=O,569.33336,[M+H]+,20.0,test,CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)C(CCCCCC(=O)C2CO2)NC(=O)[C@@H]2CCCCN2C1=O +554305,CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)C(CCCCCC(=O)C2CO2)NC(=O)[C@@H]2CCCCN2C1=O,586.35991,[M+NH4]+,20.0,test,CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)C(CCCCCC(=O)C2CO2)NC(=O)[C@@H]2CCCCN2C1=O +554306,CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)C(CCCCCC(=O)C2CO2)NC(=O)[C@@H]2CCCCN2C1=O,586.35991,[M+NH4]+,20.0,test,CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)C(CCCCCC(=O)C2CO2)NC(=O)[C@@H]2CCCCN2C1=O +554307,CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)C(CCCCCC(=O)C2CO2)NC(=O)[C@@H]2CCCCN2C1=O,586.35991,[M+NH4]+,60.0,test,CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)C(CCCCCC(=O)C2CO2)NC(=O)[C@@H]2CCCCN2C1=O +554308,CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)C(CCCCCC(=O)C2CO2)NC(=O)[C@@H]2CCCCN2C1=O,586.35991,[M+NH4]+,15.0,test,CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)C(CCCCCC(=O)C2CO2)NC(=O)[C@@H]2CCCCN2C1=O +554309,CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)C(CCCCCC(=O)C2CO2)NC(=O)[C@@H]2CCCCN2C1=O,586.35991,[M+NH4]+,20.0,test,CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)C(CCCCCC(=O)C2CO2)NC(=O)[C@@H]2CCCCN2C1=O +554310,CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)C(CCCCCC(=O)C2CO2)NC(=O)[C@@H]2CCCCN2C1=O,586.35991,[M+NH4]+,60.0,test,CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)C(CCCCCC(=O)C2CO2)NC(=O)[C@@H]2CCCCN2C1=O +554311,CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)C(CCCCCC(=O)C2CO2)NC(=O)[C@@H]2CCCCN2C1=O,586.35991,[M+NH4]+,15.0,test,CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)C(CCCCCC(=O)C2CO2)NC(=O)[C@@H]2CCCCN2C1=O +554312,CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)C(CCCCCC(=O)C2CO2)NC(=O)[C@@H]2CCCCN2C1=O,586.35991,[M+NH4]+,20.0,test,CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)C(CCCCCC(=O)C2CO2)NC(=O)[C@@H]2CCCCN2C1=O +554313,CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)C(CCCCCC(=O)C2CO2)NC(=O)[C@@H]2CCCCN2C1=O,591.3153,[M+Na]+,60.0,test,CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)C(CCCCCC(=O)C2CO2)NC(=O)[C@@H]2CCCCN2C1=O +554314,CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)CN)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)O,710.38426,[M-H]-,20.0,test,CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)CN)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)O +554315,CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)CN)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)O,710.38426,[M-H]-,20.0,test,CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)CN)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)O +554316,CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)CN)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)O,710.38426,[M-H]-,60.0,test,CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)CN)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)O +554317,CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)CN)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)O,710.38426,[M-H]-,20.0,test,CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)CN)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)O +554318,CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)CN)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)O,710.38426,[M-H]-,45.0,test,CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)CN)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)O +554319,CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)CN)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)O,710.38426,[M-H]-,60.0,test,CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)CN)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)O +554320,CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)CN)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)O,710.38426,[M-H]-,20.0,test,CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)CN)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)O +554321,CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)CN)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)O,710.38426,[M-H]-,45.0,test,CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)CN)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)O +554322,CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)CN)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)O,746.36094,[M+Cl]-,20.0,test,CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)CN)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)O +554323,CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)CN)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)O,746.36094,[M+Cl]-,20.0,test,CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)CN)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)O +554324,CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)CN)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)O,712.39882,[M+H]+,20.0,test,CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)CN)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)O +554325,CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)CN)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)O,712.39882,[M+H]+,20.0,test,CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)CN)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)O +554326,CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)CN)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)O,712.39882,[M+H]+,60.0,test,CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)CN)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)O +554327,CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)CN)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)O,712.39882,[M+H]+,30.0,test,CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)CN)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)O +554328,CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)CN)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)O,712.39882,[M+H]+,20.0,test,CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)CN)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)O +554329,CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)CN)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)O,712.39882,[M+H]+,60.0,test,CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)CN)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)O +554330,CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)CN)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)O,712.39882,[M+H]+,30.0,test,CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)CN)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)O +554331,CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)CN)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)O,712.39882,[M+H]+,20.0,test,CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)CN)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)O +554332,COc1ccc(C2Oc3cc(O)cc(O)c3C(=O)C2C2C(=O)c3c(O)cc(O)cc3OC2c2ccc(OC)cc2)cc1,569.14532,[M-H]-,30.0,test,COc1ccc(C2Oc3cc(O)cc(O)c3C(=O)C2C2C(=O)c3c(O)cc(O)cc3OC2c2ccc(OC)cc2)cc1 +554333,COc1ccc(C2Oc3cc(O)cc(O)c3C(=O)C2C2C(=O)c3c(O)cc(O)cc3OC2c2ccc(OC)cc2)cc1,569.14532,[M-H]-,30.0,test,COc1ccc(C2Oc3cc(O)cc(O)c3C(=O)C2C2C(=O)c3c(O)cc(O)cc3OC2c2ccc(OC)cc2)cc1 +554334,COc1ccc(C2Oc3cc(O)cc(O)c3C(=O)C2C2C(=O)c3c(O)cc(O)cc3OC2c2ccc(OC)cc2)cc1,569.14532,[M-H]-,20.0,test,COc1ccc(C2Oc3cc(O)cc(O)c3C(=O)C2C2C(=O)c3c(O)cc(O)cc3OC2c2ccc(OC)cc2)cc1 +554335,COc1ccc(C2Oc3cc(O)cc(O)c3C(=O)C2C2C(=O)c3c(O)cc(O)cc3OC2c2ccc(OC)cc2)cc1,569.14532,[M-H]-,60.0,test,COc1ccc(C2Oc3cc(O)cc(O)c3C(=O)C2C2C(=O)c3c(O)cc(O)cc3OC2c2ccc(OC)cc2)cc1 +554336,COc1ccc(C2Oc3cc(O)cc(O)c3C(=O)C2C2C(=O)c3c(O)cc(O)cc3OC2c2ccc(OC)cc2)cc1,569.14532,[M-H]-,30.0,test,COc1ccc(C2Oc3cc(O)cc(O)c3C(=O)C2C2C(=O)c3c(O)cc(O)cc3OC2c2ccc(OC)cc2)cc1 +554337,COc1ccc(C2Oc3cc(O)cc(O)c3C(=O)C2C2C(=O)c3c(O)cc(O)cc3OC2c2ccc(OC)cc2)cc1,569.14532,[M-H]-,20.0,test,COc1ccc(C2Oc3cc(O)cc(O)c3C(=O)C2C2C(=O)c3c(O)cc(O)cc3OC2c2ccc(OC)cc2)cc1 +554338,COc1ccc(C2Oc3cc(O)cc(O)c3C(=O)C2C2C(=O)c3c(O)cc(O)cc3OC2c2ccc(OC)cc2)cc1,569.14532,[M-H]-,20.0,test,COc1ccc(C2Oc3cc(O)cc(O)c3C(=O)C2C2C(=O)c3c(O)cc(O)cc3OC2c2ccc(OC)cc2)cc1 +554339,COc1ccc(C2Oc3cc(O)cc(O)c3C(=O)C2C2C(=O)c3c(O)cc(O)cc3OC2c2ccc(OC)cc2)cc1,569.14532,[M-H]-,60.0,test,COc1ccc(C2Oc3cc(O)cc(O)c3C(=O)C2C2C(=O)c3c(O)cc(O)cc3OC2c2ccc(OC)cc2)cc1 +554340,COc1ccc(C2Oc3cc(O)cc(O)c3C(=O)C2C2C(=O)c3c(O)cc(O)cc3OC2c2ccc(OC)cc2)cc1,569.14532,[M-H]-,30.0,test,COc1ccc(C2Oc3cc(O)cc(O)c3C(=O)C2C2C(=O)c3c(O)cc(O)cc3OC2c2ccc(OC)cc2)cc1 +554341,COc1ccc(C2Oc3cc(O)cc(O)c3C(=O)C2C2C(=O)c3c(O)cc(O)cc3OC2c2ccc(OC)cc2)cc1,569.14532,[M-H]-,20.0,test,COc1ccc(C2Oc3cc(O)cc(O)c3C(=O)C2C2C(=O)c3c(O)cc(O)cc3OC2c2ccc(OC)cc2)cc1 +554342,COc1ccc(C2Oc3cc(O)cc(O)c3C(=O)C2C2C(=O)c3c(O)cc(O)cc3OC2c2ccc(OC)cc2)cc1,571.15987,[M+H]+,20.0,test,COc1ccc(C2Oc3cc(O)cc(O)c3C(=O)C2C2C(=O)c3c(O)cc(O)cc3OC2c2ccc(OC)cc2)cc1 +554343,COc1ccc(C2Oc3cc(O)cc(O)c3C(=O)C2C2C(=O)c3c(O)cc(O)cc3OC2c2ccc(OC)cc2)cc1,571.15987,[M+H]+,20.0,test,COc1ccc(C2Oc3cc(O)cc(O)c3C(=O)C2C2C(=O)c3c(O)cc(O)cc3OC2c2ccc(OC)cc2)cc1 +554344,COc1ccc(C2Oc3cc(O)cc(O)c3C(=O)C2C2C(=O)c3c(O)cc(O)cc3OC2c2ccc(OC)cc2)cc1,571.15987,[M+H]+,60.0,test,COc1ccc(C2Oc3cc(O)cc(O)c3C(=O)C2C2C(=O)c3c(O)cc(O)cc3OC2c2ccc(OC)cc2)cc1 +554345,COc1ccc(C2Oc3cc(O)cc(O)c3C(=O)C2C2C(=O)c3c(O)cc(O)cc3OC2c2ccc(OC)cc2)cc1,571.15987,[M+H]+,15.0,test,COc1ccc(C2Oc3cc(O)cc(O)c3C(=O)C2C2C(=O)c3c(O)cc(O)cc3OC2c2ccc(OC)cc2)cc1 +554346,COc1ccc(C2Oc3cc(O)cc(O)c3C(=O)C2C2C(=O)c3c(O)cc(O)cc3OC2c2ccc(OC)cc2)cc1,571.15987,[M+H]+,20.0,test,COc1ccc(C2Oc3cc(O)cc(O)c3C(=O)C2C2C(=O)c3c(O)cc(O)cc3OC2c2ccc(OC)cc2)cc1 +554347,COc1ccc([C@H]2Oc3cc(O)cc(O)c3C(=O)[C@H]2[C@@H]2C(=O)c3c(O)cc(O)cc3O[C@@H]2c2ccc(OC)cc2)cc1,569.14532,[M-H]-,20.0,test,COc1ccc([C@H]2Oc3cc(O)cc(O)c3C(=O)[C@H]2[C@@H]2C(=O)c3c(O)cc(O)cc3O[C@@H]2c2ccc(OC)cc2)cc1 +554348,COc1ccc([C@H]2Oc3cc(O)cc(O)c3C(=O)[C@H]2[C@@H]2C(=O)c3c(O)cc(O)cc3O[C@@H]2c2ccc(OC)cc2)cc1,569.14532,[M-H]-,20.0,test,COc1ccc([C@H]2Oc3cc(O)cc(O)c3C(=O)[C@H]2[C@@H]2C(=O)c3c(O)cc(O)cc3O[C@@H]2c2ccc(OC)cc2)cc1 +554349,COc1ccc([C@H]2Oc3cc(O)cc(O)c3C(=O)[C@H]2[C@@H]2C(=O)c3c(O)cc(O)cc3O[C@@H]2c2ccc(OC)cc2)cc1,569.14532,[M-H]-,60.0,test,COc1ccc([C@H]2Oc3cc(O)cc(O)c3C(=O)[C@H]2[C@@H]2C(=O)c3c(O)cc(O)cc3O[C@@H]2c2ccc(OC)cc2)cc1 +554350,COc1ccc([C@H]2Oc3cc(O)cc(O)c3C(=O)[C@H]2[C@@H]2C(=O)c3c(O)cc(O)cc3O[C@@H]2c2ccc(OC)cc2)cc1,569.14532,[M-H]-,30.0,test,COc1ccc([C@H]2Oc3cc(O)cc(O)c3C(=O)[C@H]2[C@@H]2C(=O)c3c(O)cc(O)cc3O[C@@H]2c2ccc(OC)cc2)cc1 +554351,COc1ccc([C@H]2Oc3cc(O)cc(O)c3C(=O)[C@H]2[C@@H]2C(=O)c3c(O)cc(O)cc3O[C@@H]2c2ccc(OC)cc2)cc1,569.14532,[M-H]-,20.0,test,COc1ccc([C@H]2Oc3cc(O)cc(O)c3C(=O)[C@H]2[C@@H]2C(=O)c3c(O)cc(O)cc3O[C@@H]2c2ccc(OC)cc2)cc1 +554352,COc1ccc([C@H]2Oc3cc(O)cc(O)c3C(=O)[C@H]2[C@@H]2C(=O)c3c(O)cc(O)cc3O[C@@H]2c2ccc(OC)cc2)cc1,569.14532,[M-H]-,60.0,test,COc1ccc([C@H]2Oc3cc(O)cc(O)c3C(=O)[C@H]2[C@@H]2C(=O)c3c(O)cc(O)cc3O[C@@H]2c2ccc(OC)cc2)cc1 +554353,COc1ccc([C@H]2Oc3cc(O)cc(O)c3C(=O)[C@H]2[C@@H]2C(=O)c3c(O)cc(O)cc3O[C@@H]2c2ccc(OC)cc2)cc1,569.14532,[M-H]-,30.0,test,COc1ccc([C@H]2Oc3cc(O)cc(O)c3C(=O)[C@H]2[C@@H]2C(=O)c3c(O)cc(O)cc3O[C@@H]2c2ccc(OC)cc2)cc1 +554354,COc1ccc([C@H]2Oc3cc(O)cc(O)c3C(=O)[C@H]2[C@@H]2C(=O)c3c(O)cc(O)cc3O[C@@H]2c2ccc(OC)cc2)cc1,569.14532,[M-H]-,20.0,test,COc1ccc([C@H]2Oc3cc(O)cc(O)c3C(=O)[C@H]2[C@@H]2C(=O)c3c(O)cc(O)cc3O[C@@H]2c2ccc(OC)cc2)cc1 +554355,COc1ccc([C@H]2Oc3cc(O)cc(O)c3C(=O)[C@H]2[C@@H]2C(=O)c3c(O)cc(O)cc3O[C@@H]2c2ccc(OC)cc2)cc1,571.15987,[M+H]+,20.0,test,COc1ccc([C@H]2Oc3cc(O)cc(O)c3C(=O)[C@H]2[C@@H]2C(=O)c3c(O)cc(O)cc3O[C@@H]2c2ccc(OC)cc2)cc1 +554356,COc1ccc([C@H]2Oc3cc(O)cc(O)c3C(=O)[C@H]2[C@@H]2C(=O)c3c(O)cc(O)cc3O[C@@H]2c2ccc(OC)cc2)cc1,571.15987,[M+H]+,20.0,test,COc1ccc([C@H]2Oc3cc(O)cc(O)c3C(=O)[C@H]2[C@@H]2C(=O)c3c(O)cc(O)cc3O[C@@H]2c2ccc(OC)cc2)cc1 +554357,COc1ccc([C@H]2Oc3cc(O)cc(O)c3C(=O)[C@H]2[C@@H]2C(=O)c3c(O)cc(O)cc3O[C@@H]2c2ccc(OC)cc2)cc1,571.15987,[M+H]+,60.0,test,COc1ccc([C@H]2Oc3cc(O)cc(O)c3C(=O)[C@H]2[C@@H]2C(=O)c3c(O)cc(O)cc3O[C@@H]2c2ccc(OC)cc2)cc1 +554358,COc1ccc([C@H]2Oc3cc(O)cc(O)c3C(=O)[C@H]2[C@@H]2C(=O)c3c(O)cc(O)cc3O[C@@H]2c2ccc(OC)cc2)cc1,571.15987,[M+H]+,15.0,test,COc1ccc([C@H]2Oc3cc(O)cc(O)c3C(=O)[C@H]2[C@@H]2C(=O)c3c(O)cc(O)cc3O[C@@H]2c2ccc(OC)cc2)cc1 +554359,COc1ccc([C@H]2Oc3cc(O)cc(O)c3C(=O)[C@H]2[C@@H]2C(=O)c3c(O)cc(O)cc3O[C@@H]2c2ccc(OC)cc2)cc1,571.15987,[M+H]+,20.0,test,COc1ccc([C@H]2Oc3cc(O)cc(O)c3C(=O)[C@H]2[C@@H]2C(=O)c3c(O)cc(O)cc3O[C@@H]2c2ccc(OC)cc2)cc1 +554360,CNc1nc(NC2CCN(Cc3ccc4c(c3C)cc(C#N)n4CC34CC(NC=O)(C3)C4)CC2)c2cc(CC(F)(F)F)sc2n1,637.26794,[M+H]+,20.0,test,CNc1nc(NC2CCN(Cc3ccc4c(cc(C#N)n4CC45CC(NC=O)(C4)C5)c3C)CC2)c2cc(CC(F)(F)F)sc2n1 +554361,CNc1nc(NC2CCN(Cc3ccc4c(c3C)cc(C#N)n4CC34CC(NC=O)(C3)C4)CC2)c2cc(CC(F)(F)F)sc2n1,637.26794,[M+H]+,20.0,test,CNc1nc(NC2CCN(Cc3ccc4c(cc(C#N)n4CC45CC(NC=O)(C4)C5)c3C)CC2)c2cc(CC(F)(F)F)sc2n1 +554362,CNc1nc(NC2CCN(Cc3ccc4c(c3C)cc(C#N)n4CC34CC(NC=O)(C3)C4)CC2)c2cc(CC(F)(F)F)sc2n1,637.26794,[M+H]+,60.0,test,CNc1nc(NC2CCN(Cc3ccc4c(cc(C#N)n4CC45CC(NC=O)(C4)C5)c3C)CC2)c2cc(CC(F)(F)F)sc2n1 +554363,CNc1nc(NC2CCN(Cc3ccc4c(c3C)cc(C#N)n4CC34CC(NC=O)(C3)C4)CC2)c2cc(CC(F)(F)F)sc2n1,637.26794,[M+H]+,30.0,test,CNc1nc(NC2CCN(Cc3ccc4c(cc(C#N)n4CC45CC(NC=O)(C4)C5)c3C)CC2)c2cc(CC(F)(F)F)sc2n1 +554364,CC(=O)N[C@H]1[C@@H](OC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O,655.21446,[M-H]-,20.0,test,CC(=O)N[C@H]1[C@@H](OC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O +554365,CC(=O)N[C@H]1[C@@H](OC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O,655.21446,[M-H]-,20.0,test,CC(=O)N[C@H]1[C@@H](OC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O +554366,CC(=O)N[C@H]1[C@@H](OC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O,655.21446,[M-H]-,60.0,test,CC(=O)N[C@H]1[C@@H](OC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O +554367,CC(=O)N[C@H]1[C@@H](OC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O,655.21446,[M-H]-,15.0,test,CC(=O)N[C@H]1[C@@H](OC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O +554368,CC(=O)N[C@H]1[C@@H](OC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O,655.21446,[M-H]-,20.0,test,CC(=O)N[C@H]1[C@@H](OC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O +554369,CC(=O)N[C@H]1[C@@H](OC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O,655.21446,[M-H]-,60.0,test,CC(=O)N[C@H]1[C@@H](OC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O +554370,CC(=O)N[C@H]1[C@@H](OC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O,655.21446,[M-H]-,15.0,test,CC(=O)N[C@H]1[C@@H](OC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O +554371,CC(=O)N[C@H]1[C@@H](OC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O,655.21446,[M-H]-,20.0,test,CC(=O)N[C@H]1[C@@H](OC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O +554372,CC(=O)N[C@H]1[C@@H](OC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O,657.22902,[M+H]+,20.0,test,CC(=O)N[C@H]1[C@@H](OC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O +554373,CC(=O)N[C@H]1[C@@H](OC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O,657.22902,[M+H]+,20.0,test,CC(=O)N[C@H]1[C@@H](OC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O +554374,CC(=O)N[C@H]1[C@@H](OC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O,657.22902,[M+H]+,60.0,test,CC(=O)N[C@H]1[C@@H](OC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O +554375,CC(=O)N[C@H]1[C@@H](OC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O,657.22902,[M+H]+,15.0,test,CC(=O)N[C@H]1[C@@H](OC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O +554376,CC(=O)N[C@H]1[C@@H](OC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O,657.22902,[M+H]+,20.0,test,CC(=O)N[C@H]1[C@@H](OC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O +554377,CC(=O)N[C@H]1[C@@H](OC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O,657.22902,[M+H]+,60.0,test,CC(=O)N[C@H]1[C@@H](OC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O +554378,CC(=O)N[C@H]1[C@@H](OC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O,657.22902,[M+H]+,15.0,test,CC(=O)N[C@H]1[C@@H](OC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O +554379,CC(=O)N[C@H]1[C@@H](OC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O,657.22902,[M+H]+,20.0,test,CC(=O)N[C@H]1[C@@H](OC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O +554380,C/C=C/C=C/C(=O)N1CC[C@]23c4ccccc4N[C@H]4N(C)c5cccc6c5[C@]42CCN([C@H]6C2OC2(C)C)[C@H]13,509.2911,[M+H]+,20.0,test,C/C=C/C=C/C(=O)N1CC[C@]23c4ccccc4N[C@H]4N(C)c5cccc6c5[C@]42CCN([C@H]6C2OC2(C)C)[C@H]13 +554381,C/C=C/C=C/C(=O)N1CC[C@]23c4ccccc4N[C@H]4N(C)c5cccc6c5[C@]42CCN([C@H]6C2OC2(C)C)[C@H]13,509.2911,[M+H]+,20.0,test,C/C=C/C=C/C(=O)N1CC[C@]23c4ccccc4N[C@H]4N(C)c5cccc6c5[C@]42CCN([C@H]6C2OC2(C)C)[C@H]13 +554382,C/C=C/C=C/C(=O)N1CC[C@]23c4ccccc4N[C@H]4N(C)c5cccc6c5[C@]42CCN([C@H]6C2OC2(C)C)[C@H]13,509.2911,[M+H]+,60.0,test,C/C=C/C=C/C(=O)N1CC[C@]23c4ccccc4N[C@H]4N(C)c5cccc6c5[C@]42CCN([C@H]6C2OC2(C)C)[C@H]13 +554383,C/C=C/C=C/C(=O)N1CC[C@]23c4ccccc4N[C@H]4N(C)c5cccc6c5[C@]42CCN([C@H]6C2OC2(C)C)[C@H]13,509.2911,[M+H]+,30.0,test,C/C=C/C=C/C(=O)N1CC[C@]23c4ccccc4N[C@H]4N(C)c5cccc6c5[C@]42CCN([C@H]6C2OC2(C)C)[C@H]13 +554384,C/C=C/C=C/C(=O)N1CC[C@]23c4ccccc4N[C@H]4N(C)c5cccc6c5[C@]42CCN([C@H]6C2OC2(C)C)[C@H]13,509.2911,[M+H]+,20.0,test,C/C=C/C=C/C(=O)N1CC[C@]23c4ccccc4N[C@H]4N(C)c5cccc6c5[C@]42CCN([C@H]6C2OC2(C)C)[C@H]13 +554385,C/C=C/C=C/C(=O)N1CC[C@]23c4ccccc4N[C@H]4N(C)c5cccc6c5[C@]42CCN([C@H]6C2OC2(C)C)[C@H]13,509.2911,[M+H]+,60.0,test,C/C=C/C=C/C(=O)N1CC[C@]23c4ccccc4N[C@H]4N(C)c5cccc6c5[C@]42CCN([C@H]6C2OC2(C)C)[C@H]13 +554386,C/C=C/C=C/C(=O)N1CC[C@]23c4ccccc4N[C@H]4N(C)c5cccc6c5[C@]42CCN([C@H]6C2OC2(C)C)[C@H]13,509.2911,[M+H]+,30.0,test,C/C=C/C=C/C(=O)N1CC[C@]23c4ccccc4N[C@H]4N(C)c5cccc6c5[C@]42CCN([C@H]6C2OC2(C)C)[C@H]13 +554387,C/C=C/C=C/C(=O)N1CC[C@]23c4ccccc4N[C@H]4N(C)c5cccc6c5[C@]42CCN([C@H]6C2OC2(C)C)[C@H]13,509.2911,[M+H]+,20.0,test,C/C=C/C=C/C(=O)N1CC[C@]23c4ccccc4N[C@H]4N(C)c5cccc6c5[C@]42CCN([C@H]6C2OC2(C)C)[C@H]13 +554388,C/C=C/C=C/C(=O)N1CC[C@]23c4ccccc4N[C@H]4N(C)c5cccc6c5[C@]42CCN([C@H]6C2OC2(C)C)[C@H]13,531.27304,[M+Na]+,20.0,test,C/C=C/C=C/C(=O)N1CC[C@]23c4ccccc4N[C@H]4N(C)c5cccc6c5[C@]42CCN([C@H]6C2OC2(C)C)[C@H]13 +554389,C/C=C/C=C/C(=O)N1CC[C@]23c4ccccc4N[C@H]4N(C)c5cccc6c5[C@]42CCN([C@H]6C2OC2(C)C)[C@H]13,531.27304,[M+Na]+,20.0,test,C/C=C/C=C/C(=O)N1CC[C@]23c4ccccc4N[C@H]4N(C)c5cccc6c5[C@]42CCN([C@H]6C2OC2(C)C)[C@H]13 +554390,C/C=C/C=C/C(=O)N1CC[C@]23c4ccccc4N[C@H]4N(C)c5cccc6c5[C@]42CCN([C@H]6C2OC2(C)C)[C@H]13,531.27304,[M+Na]+,60.0,test,C/C=C/C=C/C(=O)N1CC[C@]23c4ccccc4N[C@H]4N(C)c5cccc6c5[C@]42CCN([C@H]6C2OC2(C)C)[C@H]13 +554391,C/C=C/C=C/C(=O)N1CC[C@]23c4ccccc4N[C@H]4N(C)c5cccc6c5[C@]42CCN([C@H]6C2OC2(C)C)[C@H]13,531.27304,[M+Na]+,20.0,test,C/C=C/C=C/C(=O)N1CC[C@]23c4ccccc4N[C@H]4N(C)c5cccc6c5[C@]42CCN([C@H]6C2OC2(C)C)[C@H]13 +554392,C/C=C/C=C/C(=O)N1CC[C@]23c4ccccc4N[C@H]4N(C)c5cccc6c5[C@]42CCN([C@H]6C2OC2(C)C)[C@H]13,531.27304,[M+Na]+,45.0,test,C/C=C/C=C/C(=O)N1CC[C@]23c4ccccc4N[C@H]4N(C)c5cccc6c5[C@]42CCN([C@H]6C2OC2(C)C)[C@H]13 +554393,C=CC(C)(C)C12CC3C(=O)N4C(CC5(C(C)(C)C=C)c6ccccc6NC45)C(=O)N3C1Nc1ccccc12,509.2911,[M+H]+,20.0,test,C=CC(C)(C)C12CC3C(=O)N4C(CC5(C(C)(C)C=C)c6ccccc6NC45)C(=O)N3C1Nc1ccccc12 +554394,C=CC(C)(C)C12CC3C(=O)N4C(CC5(C(C)(C)C=C)c6ccccc6NC45)C(=O)N3C1Nc1ccccc12,509.2911,[M+H]+,20.0,test,C=CC(C)(C)C12CC3C(=O)N4C(CC5(C(C)(C)C=C)c6ccccc6NC45)C(=O)N3C1Nc1ccccc12 +554395,C=CC(C)(C)C12CC3C(=O)N4C(CC5(C(C)(C)C=C)c6ccccc6NC45)C(=O)N3C1Nc1ccccc12,509.2911,[M+H]+,60.0,test,C=CC(C)(C)C12CC3C(=O)N4C(CC5(C(C)(C)C=C)c6ccccc6NC45)C(=O)N3C1Nc1ccccc12 +554396,C=CC(C)(C)C12CC3C(=O)N4C(CC5(C(C)(C)C=C)c6ccccc6NC45)C(=O)N3C1Nc1ccccc12,509.2911,[M+H]+,30.0,test,C=CC(C)(C)C12CC3C(=O)N4C(CC5(C(C)(C)C=C)c6ccccc6NC45)C(=O)N3C1Nc1ccccc12 +554397,C=CC(C)(C)C12CC3C(=O)N4C(CC5(C(C)(C)C=C)c6ccccc6NC45)C(=O)N3C1Nc1ccccc12,509.2911,[M+H]+,20.0,test,C=CC(C)(C)C12CC3C(=O)N4C(CC5(C(C)(C)C=C)c6ccccc6NC45)C(=O)N3C1Nc1ccccc12 +554398,C=CC(C)(C)C12CC3C(=O)N4C(CC5(C(C)(C)C=C)c6ccccc6NC45)C(=O)N3C1Nc1ccccc12,509.2911,[M+H]+,60.0,test,C=CC(C)(C)C12CC3C(=O)N4C(CC5(C(C)(C)C=C)c6ccccc6NC45)C(=O)N3C1Nc1ccccc12 +554399,C=CC(C)(C)C12CC3C(=O)N4C(CC5(C(C)(C)C=C)c6ccccc6NC45)C(=O)N3C1Nc1ccccc12,509.2911,[M+H]+,30.0,test,C=CC(C)(C)C12CC3C(=O)N4C(CC5(C(C)(C)C=C)c6ccccc6NC45)C(=O)N3C1Nc1ccccc12 +554400,C=CC(C)(C)C12CC3C(=O)N4C(CC5(C(C)(C)C=C)c6ccccc6NC45)C(=O)N3C1Nc1ccccc12,509.2911,[M+H]+,20.0,test,C=CC(C)(C)C12CC3C(=O)N4C(CC5(C(C)(C)C=C)c6ccccc6NC45)C(=O)N3C1Nc1ccccc12 +554401,COc1cccc2c1C(=O)c1c(O)c3c(C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]3C[C@H](N)[C@H](O[C@@H]4CCCCO4)[C@H](C)O3)c(O)c1C2=O,628.23885,[M+H]+,20.0,test,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O[C@@H]2CCCCO2)[C@H](C)O1 +554402,COc1cccc2c1C(=O)c1c(O)c3c(C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]3C[C@H](N)[C@H](O[C@@H]4CCCCO4)[C@H](C)O3)c(O)c1C2=O,628.23885,[M+H]+,20.0,test,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O[C@@H]2CCCCO2)[C@H](C)O1 +554403,COc1cccc2c1C(=O)c1c(O)c3c(C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]3C[C@H](N)[C@H](O[C@@H]4CCCCO4)[C@H](C)O3)c(O)c1C2=O,628.23885,[M+H]+,60.0,test,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O[C@@H]2CCCCO2)[C@H](C)O1 +554404,COc1cccc2c1C(=O)c1c(O)c3c(C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]3C[C@H](N)[C@H](O[C@@H]4CCCCO4)[C@H](C)O3)c(O)c1C2=O,628.23885,[M+H]+,15.0,test,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O[C@@H]2CCCCO2)[C@H](C)O1 +554405,COc1cccc2c1C(=O)c1c(O)c3c(C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]3C[C@H](N)[C@H](O[C@@H]4CCCCO4)[C@H](C)O3)c(O)c1C2=O,628.23885,[M+H]+,20.0,test,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O[C@@H]2CCCCO2)[C@H](C)O1 +554406,COc1cccc2c1C(=O)c1c(O)c3c(C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]3C[C@H](N)[C@H](O[C@@H]4CCCCO4)[C@H](C)O3)c(O)c1C2=O,628.23885,[M+H]+,20.0,test,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O[C@@H]2CCCCO2)[C@H](C)O1 +554407,COc1cccc2c1C(=O)c1c(O)c3c(C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]3C[C@H](N)[C@H](O[C@@H]4CCCCO4)[C@H](C)O3)c(O)c1C2=O,628.23885,[M+H]+,20.0,test,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O[C@@H]2CCCCO2)[C@H](C)O1 +554408,COc1cccc2c1C(=O)c1c(O)c3c(C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]3C[C@H](N)[C@H](O[C@@H]4CCCCO4)[C@H](C)O3)c(O)c1C2=O,628.23885,[M+H]+,60.0,test,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O[C@@H]2CCCCO2)[C@H](C)O1 +554409,COc1cccc2c1C(=O)c1c(O)c3c(C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]3C[C@H](N)[C@H](O[C@@H]4CCCCO4)[C@H](C)O3)c(O)c1C2=O,628.23885,[M+H]+,15.0,test,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O[C@@H]2CCCCO2)[C@H](C)O1 +554410,COc1cccc2c1C(=O)c1c(O)c3c(C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]3C[C@H](N)[C@H](O[C@@H]4CCCCO4)[C@H](C)O3)c(O)c1C2=O,628.23885,[M+H]+,20.0,test,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O[C@@H]2CCCCO2)[C@H](C)O1 +554411,CC(C)CCN(CCC(C)C)C(=O)c1cn2c(CCCN3CCCC3)c(-c3ccc(C#N)cc3)nc2cc1,514.35404,[M+H]+,20.0,test,CC(C)CCN(CCC(C)C)C(=O)c1ccc2nc(-c3ccc(C#N)cc3)c(CCCN3CCCC3)n2c1 +554412,CC(C)CCN(CCC(C)C)C(=O)c1cn2c(CCCN3CCCC3)c(-c3ccc(C#N)cc3)nc2cc1,514.35404,[M+H]+,20.0,test,CC(C)CCN(CCC(C)C)C(=O)c1ccc2nc(-c3ccc(C#N)cc3)c(CCCN3CCCC3)n2c1 +554413,CC(C)CCN(CCC(C)C)C(=O)c1cn2c(CCCN3CCCC3)c(-c3ccc(C#N)cc3)nc2cc1,514.35404,[M+H]+,60.0,test,CC(C)CCN(CCC(C)C)C(=O)c1ccc2nc(-c3ccc(C#N)cc3)c(CCCN3CCCC3)n2c1 +554414,CC(C)CCN(CCC(C)C)C(=O)c1cn2c(CCCN3CCCC3)c(-c3ccc(C#N)cc3)nc2cc1,514.35404,[M+H]+,20.0,test,CC(C)CCN(CCC(C)C)C(=O)c1ccc2nc(-c3ccc(C#N)cc3)c(CCCN3CCCC3)n2c1 +554415,CC(C)CCN(CCC(C)C)C(=O)c1cn2c(CCCN3CCCC3)c(-c3ccc(C#N)cc3)nc2cc1,514.35404,[M+H]+,45.0,test,CC(C)CCN(CCC(C)C)C(=O)c1ccc2nc(-c3ccc(C#N)cc3)c(CCCN3CCCC3)n2c1 +554416,COc1c(O)ccc(C[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Cc2cc(OC)c(O)cc2)c1,721.24799,[M+Cl]-,20.0,test,COc1cc(C[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Cc2ccc(O)c(OC)c2)ccc1O +554417,COc1c(O)ccc(C[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Cc2cc(OC)c(O)cc2)c1,721.24799,[M+Cl]-,60.0,test,COc1cc(C[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Cc2ccc(O)c(OC)c2)ccc1O +554418,COc1c(O)ccc(C[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Cc2cc(OC)c(O)cc2)c1,721.24799,[M+Cl]-,20.0,test,COc1cc(C[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Cc2ccc(O)c(OC)c2)ccc1O +554419,COc1c(O)ccc(C[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Cc2cc(OC)c(O)cc2)c1,721.24799,[M+Cl]-,20.0,test,COc1cc(C[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Cc2ccc(O)c(OC)c2)ccc1O +554420,COc1c(O)ccc(C[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Cc2cc(OC)c(O)cc2)c1,731.27679,[M+FA]-,20.0,test,COc1cc(C[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Cc2ccc(O)c(OC)c2)ccc1O +554421,COc1c(O)ccc(C[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Cc2cc(OC)c(O)cc2)c1,731.27679,[M+FA]-,20.0,test,COc1cc(C[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Cc2ccc(O)c(OC)c2)ccc1O +554422,COc1c(O)ccc(C[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Cc2cc(OC)c(O)cc2)c1,731.27679,[M+FA]-,30.0,test,COc1cc(C[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Cc2ccc(O)c(OC)c2)ccc1O +554423,COc1c(O)ccc(C[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Cc2cc(OC)c(O)cc2)c1,731.27679,[M+FA]-,60.0,test,COc1cc(C[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Cc2ccc(O)c(OC)c2)ccc1O +554424,COc1c(O)ccc(C[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Cc2cc(OC)c(O)cc2)c1,731.27679,[M+FA]-,20.0,test,COc1cc(C[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Cc2ccc(O)c(OC)c2)ccc1O +554425,COc1c(O)ccc(C[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Cc2cc(OC)c(O)cc2)c1,731.27679,[M+FA]-,60.0,test,COc1cc(C[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Cc2ccc(O)c(OC)c2)ccc1O +554426,COc1c(O)ccc(C[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Cc2cc(OC)c(O)cc2)c1,731.27679,[M+FA]-,20.0,test,COc1cc(C[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Cc2ccc(O)c(OC)c2)ccc1O +554427,COc1c(O)ccc(C[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Cc2cc(OC)c(O)cc2)c1,721.24799,[M+Cl]-,20.0,test,COc1cc(C[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Cc2ccc(O)c(OC)c2)ccc1O +554428,COc1c(O)ccc(C[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Cc2cc(OC)c(O)cc2)c1,721.24799,[M+Cl]-,20.0,test,COc1cc(C[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Cc2ccc(O)c(OC)c2)ccc1O +554429,COc1c(O)ccc(C[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Cc2cc(OC)c(O)cc2)c1,721.24799,[M+Cl]-,60.0,test,COc1cc(C[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Cc2ccc(O)c(OC)c2)ccc1O +554430,COc1c(O)ccc(C[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Cc2cc(OC)c(O)cc2)c1,721.24799,[M+Cl]-,30.0,test,COc1cc(C[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Cc2ccc(O)c(OC)c2)ccc1O +554431,COc1c(O)ccc(C[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Cc2cc(OC)c(O)cc2)c1,721.24799,[M+Cl]-,20.0,test,COc1cc(C[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Cc2ccc(O)c(OC)c2)ccc1O +554432,COc1c(O)ccc(C[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Cc2cc(OC)c(O)cc2)c1,731.27679,[M+FA]-,20.0,test,COc1cc(C[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Cc2ccc(O)c(OC)c2)ccc1O +554433,COc1c(O)ccc(C[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Cc2cc(OC)c(O)cc2)c1,731.27679,[M+FA]-,20.0,test,COc1cc(C[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Cc2ccc(O)c(OC)c2)ccc1O +554434,COc1c(O)ccc(C[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Cc2cc(OC)c(O)cc2)c1,731.27679,[M+FA]-,60.0,test,COc1cc(C[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Cc2ccc(O)c(OC)c2)ccc1O +554435,COc1c(O)ccc(C[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Cc2cc(OC)c(O)cc2)c1,731.27679,[M+FA]-,20.0,test,COc1cc(C[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Cc2ccc(O)c(OC)c2)ccc1O +554436,COc1c(O)ccc(C[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Cc2cc(OC)c(O)cc2)c1,731.27679,[M+FA]-,60.0,test,COc1cc(C[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Cc2ccc(O)c(OC)c2)ccc1O +554437,COc1c(O)ccc(C[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Cc2cc(OC)c(O)cc2)c1,704.31241,[M+NH4]+,20.0,test,COc1cc(C[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Cc2ccc(O)c(OC)c2)ccc1O +554438,COc1c(O)ccc(C[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Cc2cc(OC)c(O)cc2)c1,704.31241,[M+NH4]+,20.0,test,COc1cc(C[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Cc2ccc(O)c(OC)c2)ccc1O +554439,COc1c(O)ccc(C[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Cc2cc(OC)c(O)cc2)c1,704.31241,[M+NH4]+,60.0,test,COc1cc(C[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Cc2ccc(O)c(OC)c2)ccc1O +554440,COc1c(O)ccc(C[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Cc2cc(OC)c(O)cc2)c1,704.31241,[M+NH4]+,15.0,test,COc1cc(C[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Cc2ccc(O)c(OC)c2)ccc1O +554441,COc1c(O)ccc(C[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Cc2cc(OC)c(O)cc2)c1,704.31241,[M+NH4]+,20.0,test,COc1cc(C[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Cc2ccc(O)c(OC)c2)ccc1O +554442,COc1c(O)ccc(C[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Cc2cc(OC)c(O)cc2)c1,687.28586,[M+H]+,15.0,test,COc1cc(C[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Cc2ccc(O)c(OC)c2)ccc1O +554443,COc1c(O)ccc(C[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Cc2cc(OC)c(O)cc2)c1,687.28586,[M+H]+,15.0,test,COc1cc(C[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Cc2ccc(O)c(OC)c2)ccc1O +554444,COc1c(O)ccc(C[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Cc2cc(OC)c(O)cc2)c1,687.28586,[M+H]+,60.0,test,COc1cc(C[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Cc2ccc(O)c(OC)c2)ccc1O +554445,COc1c(O)ccc(C[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Cc2cc(OC)c(O)cc2)c1,687.28586,[M+H]+,20.0,test,COc1cc(C[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Cc2ccc(O)c(OC)c2)ccc1O +554446,COc1c(O)ccc(C[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Cc2cc(OC)c(O)cc2)c1,687.28586,[M+H]+,15.0,test,COc1cc(C[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Cc2ccc(O)c(OC)c2)ccc1O +554447,COc1c(O)ccc(C[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Cc2cc(OC)c(O)cc2)c1,704.31241,[M+NH4]+,15.0,test,COc1cc(C[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Cc2ccc(O)c(OC)c2)ccc1O +554448,COc1c(O)ccc(C[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Cc2cc(OC)c(O)cc2)c1,704.31241,[M+NH4]+,15.0,test,COc1cc(C[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Cc2ccc(O)c(OC)c2)ccc1O +554449,COc1c(O)ccc(C[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Cc2cc(OC)c(O)cc2)c1,704.31241,[M+NH4]+,20.0,test,COc1cc(C[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Cc2ccc(O)c(OC)c2)ccc1O +554450,COc1c(O)ccc(C[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Cc2cc(OC)c(O)cc2)c1,704.31241,[M+NH4]+,60.0,test,COc1cc(C[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Cc2ccc(O)c(OC)c2)ccc1O +554451,COc1c(O)ccc(C[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Cc2cc(OC)c(O)cc2)c1,704.31241,[M+NH4]+,15.0,test,COc1cc(C[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Cc2ccc(O)c(OC)c2)ccc1O +554452,CC(C)N(C(=O)c1c(Oc2cncnc2N2CC3(CCN(CC4CCC(NS(C)(=O)=O)CC4)CC3)C2)ccc(F)c1)C(C)C,675.33456,[M+FA]-,20.0,test,CC(C)N(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CCN(CC3CCC(NS(C)(=O)=O)CC3)CC2)C1)C(C)C +554453,CC(C)N(C(=O)c1c(Oc2cncnc2N2CC3(CCN(CC4CCC(NS(C)(=O)=O)CC4)CC3)C2)ccc(F)c1)C(C)C,675.33456,[M+FA]-,20.0,test,CC(C)N(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CCN(CC3CCC(NS(C)(=O)=O)CC3)CC2)C1)C(C)C +554454,CC(C)N(C(=O)c1c(Oc2cncnc2N2CC3(CCN(CC4CCC(NS(C)(=O)=O)CC4)CC3)C2)ccc(F)c1)C(C)C,675.33456,[M+FA]-,60.0,test,CC(C)N(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CCN(CC3CCC(NS(C)(=O)=O)CC3)CC2)C1)C(C)C +554455,CC(C)N(C(=O)c1c(Oc2cncnc2N2CC3(CCN(CC4CCC(NS(C)(=O)=O)CC4)CC3)C2)ccc(F)c1)C(C)C,675.33456,[M+FA]-,15.0,test,CC(C)N(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CCN(CC3CCC(NS(C)(=O)=O)CC3)CC2)C1)C(C)C +554456,CC(C)N(C(=O)c1c(Oc2cncnc2N2CC3(CCN(CC4CCC(NS(C)(=O)=O)CC4)CC3)C2)ccc(F)c1)C(C)C,675.33456,[M+FA]-,20.0,test,CC(C)N(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CCN(CC3CCC(NS(C)(=O)=O)CC3)CC2)C1)C(C)C +554457,CCN(C(=O)c1c(Oc2cncnc2N2CC3(CCN(CC4CCC(NS(=O)(=O)CC)CC4)CC3)C2)ccc(F)c1)C(C)C,675.33456,[M+FA]-,20.0,test,CCN(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CCN(CC3CCC(NS(=O)(=O)CC)CC3)CC2)C1)C(C)C +554458,CCN(C(=O)c1c(Oc2cncnc2N2CC3(CCN(CC4CCC(NS(=O)(=O)CC)CC4)CC3)C2)ccc(F)c1)C(C)C,675.33456,[M+FA]-,20.0,test,CCN(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CCN(CC3CCC(NS(=O)(=O)CC)CC3)CC2)C1)C(C)C +554459,CCN(C(=O)c1c(Oc2cncnc2N2CC3(CCN(CC4CCC(NS(=O)(=O)CC)CC4)CC3)C2)ccc(F)c1)C(C)C,675.33456,[M+FA]-,60.0,test,CCN(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CCN(CC3CCC(NS(=O)(=O)CC)CC3)CC2)C1)C(C)C +554460,CCN(C(=O)c1c(Oc2cncnc2N2CC3(CCN(CC4CCC(NS(=O)(=O)CC)CC4)CC3)C2)ccc(F)c1)C(C)C,631.34363,[M+H]+,20.0,test,CCN(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CCN(CC3CCC(NS(=O)(=O)CC)CC3)CC2)C1)C(C)C +554461,CCN(C(=O)c1c(Oc2cncnc2N2CC3(CCN(CC4CCC(NS(=O)(=O)CC)CC4)CC3)C2)ccc(F)c1)C(C)C,631.34363,[M+H]+,20.0,test,CCN(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CCN(CC3CCC(NS(=O)(=O)CC)CC3)CC2)C1)C(C)C +554462,CCN(C(=O)c1c(Oc2cncnc2N2CC3(CCN(CC4CCC(NS(=O)(=O)CC)CC4)CC3)C2)ccc(F)c1)C(C)C,631.34363,[M+H]+,60.0,test,CCN(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CCN(CC3CCC(NS(=O)(=O)CC)CC3)CC2)C1)C(C)C +554463,CCN(C(=O)c1c(Oc2cncnc2N2CC3(CCN(CC4CCC(NS(=O)(=O)CC)CC4)CC3)C2)ccc(F)c1)C(C)C,631.34363,[M+H]+,45.0,test,CCN(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CCN(CC3CCC(NS(=O)(=O)CC)CC3)CC2)C1)C(C)C +554464,CC(C)N(C(=O)c1c(Oc2cncnc2N2CC3(CCN(CC4CCC(NS(C)(=O)=O)CC4)CC3)C2)ccc(F)c1)C(C)C,631.34363,[M+H]+,20.0,test,CC(C)N(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CCN(CC3CCC(NS(C)(=O)=O)CC3)CC2)C1)C(C)C +554465,CC(C)N(C(=O)c1c(Oc2cncnc2N2CC3(CCN(CC4CCC(NS(C)(=O)=O)CC4)CC3)C2)ccc(F)c1)C(C)C,631.34363,[M+H]+,20.0,test,CC(C)N(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CCN(CC3CCC(NS(C)(=O)=O)CC3)CC2)C1)C(C)C +554466,CC(C)N(C(=O)c1c(Oc2cncnc2N2CC3(CCN(CC4CCC(NS(C)(=O)=O)CC4)CC3)C2)ccc(F)c1)C(C)C,631.34363,[M+H]+,60.0,test,CC(C)N(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CCN(CC3CCC(NS(C)(=O)=O)CC3)CC2)C1)C(C)C +554467,CC(C)N(C(=O)c1c(Oc2cncnc2N2CC3(CCN(CC4CCC(NS(C)(=O)=O)CC4)CC3)C2)ccc(F)c1)C(C)C,631.34363,[M+H]+,60.0,test,CC(C)N(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CCN(CC3CCC(NS(C)(=O)=O)CC3)CC2)C1)C(C)C +554468,CCOC(=O)N1CCN(C(=O)[C@H](Cc2cc(/C(N)=N/O)ccc2)NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)CC1,628.31743,[M-H]-,20.0,test,CCOC(=O)N1CCN(C(=O)[C@H](Cc2cccc(/C(N)=N/O)c2)NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)CC1 +554469,CCOC(=O)N1CCN(C(=O)[C@H](Cc2cc(/C(N)=N/O)ccc2)NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)CC1,628.31743,[M-H]-,20.0,test,CCOC(=O)N1CCN(C(=O)[C@H](Cc2cccc(/C(N)=N/O)c2)NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)CC1 +554470,CCOC(=O)N1CCN(C(=O)[C@H](Cc2cc(/C(N)=N/O)ccc2)NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)CC1,628.31743,[M-H]-,60.0,test,CCOC(=O)N1CCN(C(=O)[C@H](Cc2cccc(/C(N)=N/O)c2)NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)CC1 +554471,CCOC(=O)N1CCN(C(=O)[C@H](Cc2cc(/C(N)=N/O)ccc2)NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)CC1,628.31743,[M-H]-,20.0,test,CCOC(=O)N1CCN(C(=O)[C@H](Cc2cccc(/C(N)=N/O)c2)NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)CC1 +554472,CCOC(=O)N1CCN(C(=O)[C@H](Cc2cc(/C(N)=N/O)ccc2)NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)CC1,628.31743,[M-H]-,45.0,test,CCOC(=O)N1CCN(C(=O)[C@H](Cc2cccc(/C(N)=N/O)c2)NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)CC1 +554473,CCOC(=O)N1CCN(C(=O)[C@H](Cc2cc(/C(N)=N/O)ccc2)NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)CC1,628.31743,[M-H]-,60.0,test,CCOC(=O)N1CCN(C(=O)[C@H](Cc2cccc(/C(N)=N/O)c2)NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)CC1 +554474,CCOC(=O)N1CCN(C(=O)[C@H](Cc2cc(/C(N)=N/O)ccc2)NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)CC1,628.31743,[M-H]-,20.0,test,CCOC(=O)N1CCN(C(=O)[C@H](Cc2cccc(/C(N)=N/O)c2)NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)CC1 +554475,CCOC(=O)N1CCN(C(=O)[C@H](Cc2cc(/C(N)=N/O)ccc2)NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)CC1,628.31743,[M-H]-,45.0,test,CCOC(=O)N1CCN(C(=O)[C@H](Cc2cccc(/C(N)=N/O)c2)NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)CC1 +554476,CCOC(=O)N1CCN(C(=O)[C@H](Cc2cc(/C(N)=N/O)ccc2)NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)CC1,630.33198,[M+H]+,20.0,test,CCOC(=O)N1CCN(C(=O)[C@H](Cc2cccc(/C(N)=N/O)c2)NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)CC1 +554477,CCOC(=O)N1CCN(C(=O)[C@H](Cc2cc(/C(N)=N/O)ccc2)NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)CC1,630.33198,[M+H]+,20.0,test,CCOC(=O)N1CCN(C(=O)[C@H](Cc2cccc(/C(N)=N/O)c2)NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)CC1 +554478,CCOC(=O)N1CCN(C(=O)[C@H](Cc2cc(/C(N)=N/O)ccc2)NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)CC1,630.33198,[M+H]+,60.0,test,CCOC(=O)N1CCN(C(=O)[C@H](Cc2cccc(/C(N)=N/O)c2)NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)CC1 +554479,CCOC(=O)N1CCN(C(=O)[C@H](Cc2cc(/C(N)=N/O)ccc2)NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)CC1,630.33198,[M+H]+,30.0,test,CCOC(=O)N1CCN(C(=O)[C@H](Cc2cccc(/C(N)=N/O)c2)NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)CC1 +554480,CCOC(=O)N1CCN(C(=O)[C@H](Cc2cc(/C(N)=N/O)ccc2)NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)CC1,630.33198,[M+H]+,20.0,test,CCOC(=O)N1CCN(C(=O)[C@H](Cc2cccc(/C(N)=N/O)c2)NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)CC1 +554481,CCOC(=O)N1CCN(C(=O)[C@H](Cc2cc(/C(N)=N/O)ccc2)NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)CC1,630.33198,[M+H]+,60.0,test,CCOC(=O)N1CCN(C(=O)[C@H](Cc2cccc(/C(N)=N/O)c2)NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)CC1 +554482,CCOC(=O)N1CCN(C(=O)[C@H](Cc2cc(/C(N)=N/O)ccc2)NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)CC1,630.33198,[M+H]+,30.0,test,CCOC(=O)N1CCN(C(=O)[C@H](Cc2cccc(/C(N)=N/O)c2)NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)CC1 +554483,CCOC(=O)N1CCN(C(=O)[C@H](Cc2cc(/C(N)=N/O)ccc2)NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)CC1,630.33198,[M+H]+,20.0,test,CCOC(=O)N1CCN(C(=O)[C@H](Cc2cccc(/C(N)=N/O)c2)NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)CC1 +554484,C=C(C)[C@]12C[C@@H](C)[C@@]34OC(CCCCCCCCCCC)(O[C@@H]1C3C1O[C@]1(CO)[C@@H](O)[C@]1(O)C(=O)C(C)=CC41)O2,605.33312,[M+FA]-,20.0,test,C=C(C)[C@]12C[C@@H](C)[C@@]34OC(CCCCCCCCCCC)(O[C@@H]1C3C1O[C@]1(CO)[C@@H](O)[C@]1(O)C(=O)C(C)=CC41)O2 +554485,C=C(C)[C@]12C[C@@H](C)[C@@]34OC(CCCCCCCCCCC)(O[C@@H]1C3C1O[C@]1(CO)[C@@H](O)[C@]1(O)C(=O)C(C)=CC41)O2,605.33312,[M+FA]-,20.0,test,C=C(C)[C@]12C[C@@H](C)[C@@]34OC(CCCCCCCCCCC)(O[C@@H]1C3C1O[C@]1(CO)[C@@H](O)[C@]1(O)C(=O)C(C)=CC41)O2 +554486,C=C(C)[C@]12C[C@@H](C)[C@@]34OC(CCCCCCCCCCC)(O[C@@H]1C3C1O[C@]1(CO)[C@@H](O)[C@]1(O)C(=O)C(C)=CC41)O2,605.33312,[M+FA]-,60.0,test,C=C(C)[C@]12C[C@@H](C)[C@@]34OC(CCCCCCCCCCC)(O[C@@H]1C3C1O[C@]1(CO)[C@@H](O)[C@]1(O)C(=O)C(C)=CC41)O2 +554487,C=C(C)[C@]12C[C@@H](C)[C@@]34OC(CCCCCCCCCCC)(O[C@@H]1C3C1O[C@]1(CO)[C@@H](O)[C@]1(O)C(=O)C(C)=CC41)O2,605.33312,[M+FA]-,15.0,test,C=C(C)[C@]12C[C@@H](C)[C@@]34OC(CCCCCCCCCCC)(O[C@@H]1C3C1O[C@]1(CO)[C@@H](O)[C@]1(O)C(=O)C(C)=CC41)O2 +554488,C=C(C)[C@]12C[C@@H](C)[C@@]34OC(CCCCCCCCCCC)(O[C@@H]1C3C1O[C@]1(CO)[C@@H](O)[C@]1(O)C(=O)C(C)=CC41)O2,605.33312,[M+FA]-,20.0,test,C=C(C)[C@]12C[C@@H](C)[C@@]34OC(CCCCCCCCCCC)(O[C@@H]1C3C1O[C@]1(CO)[C@@H](O)[C@]1(O)C(=O)C(C)=CC41)O2 +554489,CC(=O)OC1CC2C3(C)CCC(OC(=O)CC(=O)O)C(C)(C)C3CCC2(C)C2(C)CCC(C3(C)CCC(=O)O3)C12,561.34219,[M+H]+,20.0,test,CC(=O)OC1CC2C3(C)CCC(OC(=O)CC(=O)O)C(C)(C)C3CCC2(C)C2(C)CCC(C3(C)CCC(=O)O3)C12 +554490,CC(=O)OC1CC2C3(C)CCC(OC(=O)CC(=O)O)C(C)(C)C3CCC2(C)C2(C)CCC(C3(C)CCC(=O)O3)C12,561.34219,[M+H]+,20.0,test,CC(=O)OC1CC2C3(C)CCC(OC(=O)CC(=O)O)C(C)(C)C3CCC2(C)C2(C)CCC(C3(C)CCC(=O)O3)C12 +554491,CC(=O)OC1CC2C3(C)CCC(OC(=O)CC(=O)O)C(C)(C)C3CCC2(C)C2(C)CCC(C3(C)CCC(=O)O3)C12,561.34219,[M+H]+,60.0,test,CC(=O)OC1CC2C3(C)CCC(OC(=O)CC(=O)O)C(C)(C)C3CCC2(C)C2(C)CCC(C3(C)CCC(=O)O3)C12 +554492,CC(=O)OC1CC2C3(C)CCC(OC(=O)CC(=O)O)C(C)(C)C3CCC2(C)C2(C)CCC(C3(C)CCC(=O)O3)C12,561.34219,[M+H]+,15.0,test,CC(=O)OC1CC2C3(C)CCC(OC(=O)CC(=O)O)C(C)(C)C3CCC2(C)C2(C)CCC(C3(C)CCC(=O)O3)C12 +554493,CC(=O)OC1CC2C3(C)CCC(OC(=O)CC(=O)O)C(C)(C)C3CCC2(C)C2(C)CCC(C3(C)CCC(=O)O3)C12,561.34219,[M+H]+,20.0,test,CC(=O)OC1CC2C3(C)CCC(OC(=O)CC(=O)O)C(C)(C)C3CCC2(C)C2(C)CCC(C3(C)CCC(=O)O3)C12 +554494,CC(=O)OC1CC2C3(C)CCC(OC(=O)CC(=O)O)C(C)(C)C3CCC2(C)C2(C)CCC(C3(C)CCC(=O)O3)C12,578.36874,[M+NH4]+,15.0,test,CC(=O)OC1CC2C3(C)CCC(OC(=O)CC(=O)O)C(C)(C)C3CCC2(C)C2(C)CCC(C3(C)CCC(=O)O3)C12 +554495,CC(=O)OC1CC2C3(C)CCC(OC(=O)CC(=O)O)C(C)(C)C3CCC2(C)C2(C)CCC(C3(C)CCC(=O)O3)C12,578.36874,[M+NH4]+,15.0,test,CC(=O)OC1CC2C3(C)CCC(OC(=O)CC(=O)O)C(C)(C)C3CCC2(C)C2(C)CCC(C3(C)CCC(=O)O3)C12 +554496,CC(=O)OC1CC2C3(C)CCC(OC(=O)CC(=O)O)C(C)(C)C3CCC2(C)C2(C)CCC(C3(C)CCC(=O)O3)C12,578.36874,[M+NH4]+,20.0,test,CC(=O)OC1CC2C3(C)CCC(OC(=O)CC(=O)O)C(C)(C)C3CCC2(C)C2(C)CCC(C3(C)CCC(=O)O3)C12 +554497,CC(=O)OC1CC2C3(C)CCC(OC(=O)CC(=O)O)C(C)(C)C3CCC2(C)C2(C)CCC(C3(C)CCC(=O)O3)C12,578.36874,[M+NH4]+,60.0,test,CC(=O)OC1CC2C3(C)CCC(OC(=O)CC(=O)O)C(C)(C)C3CCC2(C)C2(C)CCC(C3(C)CCC(=O)O3)C12 +554498,CC(=O)OC1CC2C3(C)CCC(OC(=O)CC(=O)O)C(C)(C)C3CCC2(C)C2(C)CCC(C3(C)CCC(=O)O3)C12,578.36874,[M+NH4]+,15.0,test,CC(=O)OC1CC2C3(C)CCC(OC(=O)CC(=O)O)C(C)(C)C3CCC2(C)C2(C)CCC(C3(C)CCC(=O)O3)C12 +554499,C=C(C)[C@]12C[C@@H](C)[C@@]34OC(CCCCCCCCCCC)(O[C@@H]1C3C1O[C@]1(CO)[C@@H](O)[C@]1(O)C(=O)C(C)=CC41)O2,561.34219,[M+H]+,20.0,test,C=C(C)[C@]12C[C@@H](C)[C@@]34OC(CCCCCCCCCCC)(O[C@@H]1C3C1O[C@]1(CO)[C@@H](O)[C@]1(O)C(=O)C(C)=CC41)O2 +554500,C=C(C)[C@]12C[C@@H](C)[C@@]34OC(CCCCCCCCCCC)(O[C@@H]1C3C1O[C@]1(CO)[C@@H](O)[C@]1(O)C(=O)C(C)=CC41)O2,561.34219,[M+H]+,20.0,test,C=C(C)[C@]12C[C@@H](C)[C@@]34OC(CCCCCCCCCCC)(O[C@@H]1C3C1O[C@]1(CO)[C@@H](O)[C@]1(O)C(=O)C(C)=CC41)O2 +554501,C=C(C)[C@]12C[C@@H](C)[C@@]34OC(CCCCCCCCCCC)(O[C@@H]1C3C1O[C@]1(CO)[C@@H](O)[C@]1(O)C(=O)C(C)=CC41)O2,561.34219,[M+H]+,60.0,test,C=C(C)[C@]12C[C@@H](C)[C@@]34OC(CCCCCCCCCCC)(O[C@@H]1C3C1O[C@]1(CO)[C@@H](O)[C@]1(O)C(=O)C(C)=CC41)O2 +554502,C=C(C)[C@]12C[C@@H](C)[C@@]34OC(CCCCCCCCCCC)(O[C@@H]1C3C1O[C@]1(CO)[C@@H](O)[C@]1(O)C(=O)C(C)=CC41)O2,561.34219,[M+H]+,15.0,test,C=C(C)[C@]12C[C@@H](C)[C@@]34OC(CCCCCCCCCCC)(O[C@@H]1C3C1O[C@]1(CO)[C@@H](O)[C@]1(O)C(=O)C(C)=CC41)O2 +554503,C=C(C)[C@]12C[C@@H](C)[C@@]34OC(CCCCCCCCCCC)(O[C@@H]1C3C1O[C@]1(CO)[C@@H](O)[C@]1(O)C(=O)C(C)=CC41)O2,561.34219,[M+H]+,20.0,test,C=C(C)[C@]12C[C@@H](C)[C@@]34OC(CCCCCCCCCCC)(O[C@@H]1C3C1O[C@]1(CO)[C@@H](O)[C@]1(O)C(=O)C(C)=CC41)O2 +554504,C=C(C)[C@]12C[C@@H](C)[C@@]34OC(CCCCCCCCCCC)(O[C@@H]1C3C1O[C@]1(CO)[C@@H](O)[C@]1(O)C(=O)C(C)=CC41)O2,561.34219,[M+H]+,60.0,test,C=C(C)[C@]12C[C@@H](C)[C@@]34OC(CCCCCCCCCCC)(O[C@@H]1C3C1O[C@]1(CO)[C@@H](O)[C@]1(O)C(=O)C(C)=CC41)O2 +554505,C=C(C)[C@]12C[C@@H](C)[C@@]34OC(CCCCCCCCCCC)(O[C@@H]1C3C1O[C@]1(CO)[C@@H](O)[C@]1(O)C(=O)C(C)=CC41)O2,561.34219,[M+H]+,15.0,test,C=C(C)[C@]12C[C@@H](C)[C@@]34OC(CCCCCCCCCCC)(O[C@@H]1C3C1O[C@]1(CO)[C@@H](O)[C@]1(O)C(=O)C(C)=CC41)O2 +554506,C=C(C)[C@]12C[C@@H](C)[C@@]34OC(CCCCCCCCCCC)(O[C@@H]1C3C1O[C@]1(CO)[C@@H](O)[C@]1(O)C(=O)C(C)=CC41)O2,561.34219,[M+H]+,20.0,test,C=C(C)[C@]12C[C@@H](C)[C@@]34OC(CCCCCCCCCCC)(O[C@@H]1C3C1O[C@]1(CO)[C@@H](O)[C@]1(O)C(=O)C(C)=CC41)O2 +554507,CC(=O)OC(C)(C)CCC(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C,605.33312,[M+FA]-,20.0,test,CC(=O)OC(C)(C)CCC(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C +554508,CC(=O)OC(C)(C)CCC(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C,605.33312,[M+FA]-,20.0,test,CC(=O)OC(C)(C)CCC(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C +554509,CC(=O)OC(C)(C)CCC(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C,605.33312,[M+FA]-,60.0,test,CC(=O)OC(C)(C)CCC(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C +554510,CC(=O)OC(C)(C)CCC(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C,605.33312,[M+FA]-,15.0,test,CC(=O)OC(C)(C)CCC(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C +554511,CC(=O)OC(C)(C)CCC(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C,605.33312,[M+FA]-,20.0,test,CC(=O)OC(C)(C)CCC(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C +554512,CC(=O)OC(C)(C)CCC(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C,605.33312,[M+FA]-,60.0,test,CC(=O)OC(C)(C)CCC(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C +554513,CC(=O)OC(C)(C)CCC(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C,605.33312,[M+FA]-,20.0,test,CC(=O)OC(C)(C)CCC(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C +554514,CC(=O)OC(C)(C)CCC(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C,605.33312,[M+FA]-,15.0,test,CC(=O)OC(C)(C)CCC(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C +554515,CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)[C@@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C,605.33312,[M+FA]-,20.0,test,CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)[C@@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C +554516,CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)[C@@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C,605.33312,[M+FA]-,20.0,test,CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)[C@@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C +554517,CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)[C@@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C,605.33312,[M+FA]-,60.0,test,CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)[C@@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C +554518,CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)[C@@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C,605.33312,[M+FA]-,30.0,test,CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)[C@@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C +554519,CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)[C@@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C,605.33312,[M+FA]-,20.0,test,CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)[C@@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C +554520,CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)[C@@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C,605.33312,[M+FA]-,20.0,test,CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)[C@@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C +554521,CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)[C@@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C,605.33312,[M+FA]-,30.0,test,CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)[C@@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C +554522,CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)[C@@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C,605.33312,[M+FA]-,60.0,test,CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)[C@@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C +554523,CC(=O)OC(C)(C)CCC(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C,578.36874,[M+NH4]+,20.0,test,CC(=O)OC(C)(C)CCC(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C +554524,CC(=O)OC(C)(C)CCC(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C,578.36874,[M+NH4]+,20.0,test,CC(=O)OC(C)(C)CCC(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C +554525,CC(=O)OC(C)(C)CCC(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C,578.36874,[M+NH4]+,60.0,test,CC(=O)OC(C)(C)CCC(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C +554526,CC(=O)OC(C)(C)CCC(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C,578.36874,[M+NH4]+,15.0,test,CC(=O)OC(C)(C)CCC(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C +554527,CC(=O)OC(C)(C)CCC(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C,578.36874,[M+NH4]+,20.0,test,CC(=O)OC(C)(C)CCC(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C +554528,CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)[C@@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C,561.34219,[M+H]+,30.0,test,CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)[C@@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C +554529,CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)[C@@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C,561.34219,[M+H]+,30.0,test,CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)[C@@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C +554530,CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)[C@@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C,561.34219,[M+H]+,20.0,test,CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)[C@@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C +554531,CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)[C@@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C,561.34219,[M+H]+,60.0,test,CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)[C@@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C +554532,CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)[C@@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C,561.34219,[M+H]+,30.0,test,CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)[C@@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C +554533,CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)[C@@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C,578.36874,[M+NH4]+,20.0,test,CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)[C@@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C +554534,CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)[C@@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C,578.36874,[M+NH4]+,20.0,test,CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)[C@@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C +554535,CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)[C@@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C,578.36874,[M+NH4]+,60.0,test,CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)[C@@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C +554536,CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)[C@@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C,578.36874,[M+NH4]+,15.0,test,CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)[C@@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C +554537,CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)[C@@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C,578.36874,[M+NH4]+,20.0,test,CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)[C@@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C +554538,CC(=O)OC1CCC2(C)C(CCC3(C)C2CC=C2C4CC(C)(C)CCC4(C)CCC23C)C1(C)C(=O)O,497.36363,[M-H]-,20.0,test,CC(=O)OC1CCC2(C)C(CCC3(C)C2CC=C2C4CC(C)(C)CCC4(C)CCC23C)C1(C)C(=O)O +554539,CC(=O)OC1CCC2(C)C(CCC3(C)C2CC=C2C4CC(C)(C)CCC4(C)CCC23C)C1(C)C(=O)O,497.36363,[M-H]-,60.0,test,CC(=O)OC1CCC2(C)C(CCC3(C)C2CC=C2C4CC(C)(C)CCC4(C)CCC23C)C1(C)C(=O)O +554540,CC(=O)OC1CCC2(C)C(CCC3(C)C2CC=C2C4CC(C)(C)CCC4(C)CCC23C)C1(C)C(=O)O,497.36363,[M-H]-,15.0,test,CC(=O)OC1CCC2(C)C(CCC3(C)C2CC=C2C4CC(C)(C)CCC4(C)CCC23C)C1(C)C(=O)O +554541,CC(=O)OC1CCC2(C)C(CCC3(C)C2CC=C2C4CC(C)(C)CCC4(C)CCC23C)C1(C)C(=O)O,497.36363,[M-H]-,20.0,test,CC(=O)OC1CCC2(C)C(CCC3(C)C2CC=C2C4CC(C)(C)CCC4(C)CCC23C)C1(C)C(=O)O +554542,CC(=O)OC1CCC2(C)C(CCC3(C)C2CC=C2C4C(C)C(C)CCC4(C)CCC23C)C1(C)C(=O)O,497.36363,[M-H]-,20.0,test,CC(=O)OC1CCC2(C)C(CCC3(C)C2CC=C2C4C(C)C(C)CCC4(C)CCC23C)C1(C)C(=O)O +554543,CC(=O)OC1CCC2(C)C(CCC3(C)C2CC=C2C4C(C)C(C)CCC4(C)CCC23C)C1(C)C(=O)O,497.36363,[M-H]-,60.0,test,CC(=O)OC1CCC2(C)C(CCC3(C)C2CC=C2C4C(C)C(C)CCC4(C)CCC23C)C1(C)C(=O)O +554544,CC(=O)OC1CCC2(C)C(CCC3(C)C2CC=C2C4C(C)C(C)CCC4(C)CCC23C)C1(C)C(=O)O,497.36363,[M-H]-,15.0,test,CC(=O)OC1CCC2(C)C(CCC3(C)C2CC=C2C4C(C)C(C)CCC4(C)CCC23C)C1(C)C(=O)O +554545,CC(=O)OC1CCC2(C)C(CCC3(C)C2CC=C2C4C(C)C(C)CCC4(C)CCC23C)C1(C)C(=O)O,497.36363,[M-H]-,20.0,test,CC(=O)OC1CCC2(C)C(CCC3(C)C2CC=C2C4C(C)C(C)CCC4(C)CCC23C)C1(C)C(=O)O +554546,CC(=O)OC1CCC2(C)C(CCC3(C)C2CC=C2C4C(C)C(C)CCC4(C)CCC23C)C1(C)C(=O)O,497.36363,[M-H]-,60.0,test,CC(=O)OC1CCC2(C)C(CCC3(C)C2CC=C2C4C(C)C(C)CCC4(C)CCC23C)C1(C)C(=O)O +554547,CC(=O)OC1CCC2(C)C(CCC3(C)C2CC=C2C4C(C)C(C)CCC4(C)CCC23C)C1(C)C(=O)O,497.36363,[M-H]-,15.0,test,CC(=O)OC1CCC2(C)C(CCC3(C)C2CC=C2C4C(C)C(C)CCC4(C)CCC23C)C1(C)C(=O)O +554548,CC(=O)OC1CCC2(C)C(CCC3(C)C2CC=C2C4C(C)C(C)CCC4(C)CCC23C)C1(C)C(=O)O,497.36363,[M-H]-,20.0,test,CC(=O)OC1CCC2(C)C(CCC3(C)C2CC=C2C4C(C)C(C)CCC4(C)CCC23C)C1(C)C(=O)O +554549,C=C1CC[C@@H]2[C@@](C)(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)CC[C@@]2(C)[C@@H]1CC/C(C)=C/CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,691.35464,[M+FA]-,20.0,test,C=C1CC[C@@H]2[C@@](C)(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)CC[C@@]2(C)[C@@H]1CC/C(C)=C/CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +554550,C=C1CC[C@@H]2[C@@](C)(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)CC[C@@]2(C)[C@@H]1CC/C(C)=C/CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,691.35464,[M+FA]-,20.0,test,C=C1CC[C@@H]2[C@@](C)(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)CC[C@@]2(C)[C@@H]1CC/C(C)=C/CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +554551,C=C1CC[C@@H]2[C@@](C)(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)CC[C@@]2(C)[C@@H]1CC/C(C)=C/CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,691.35464,[M+FA]-,60.0,test,C=C1CC[C@@H]2[C@@](C)(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)CC[C@@]2(C)[C@@H]1CC/C(C)=C/CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +554552,C=C1CC[C@@H]2[C@@](C)(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)CC[C@@]2(C)[C@@H]1CC/C(C)=C/CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,691.35464,[M+FA]-,20.0,test,C=C1CC[C@@H]2[C@@](C)(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)CC[C@@]2(C)[C@@H]1CC/C(C)=C/CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +554553,C=C1CC[C@@H]2[C@@](C)(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)CC[C@@]2(C)[C@@H]1CC/C(C)=C/CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,691.35464,[M+FA]-,60.0,test,C=C1CC[C@@H]2[C@@](C)(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)CC[C@@]2(C)[C@@H]1CC/C(C)=C/CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +554554,C=C1CC[C@@H]2[C@@](C)(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)CC[C@@]2(C)[C@@H]1CC/C(C)=C/CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,647.36372,[M+H]+,20.0,test,C=C1CC[C@@H]2[C@@](C)(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)CC[C@@]2(C)[C@@H]1CC/C(C)=C/CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +554555,C=C1CC[C@@H]2[C@@](C)(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)CC[C@@]2(C)[C@@H]1CC/C(C)=C/CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,647.36372,[M+H]+,20.0,test,C=C1CC[C@@H]2[C@@](C)(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)CC[C@@]2(C)[C@@H]1CC/C(C)=C/CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +554556,C=C1CC[C@@H]2[C@@](C)(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)CC[C@@]2(C)[C@@H]1CC/C(C)=C/CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,647.36372,[M+H]+,60.0,test,C=C1CC[C@@H]2[C@@](C)(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)CC[C@@]2(C)[C@@H]1CC/C(C)=C/CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +554557,C=C1CC[C@@H]2[C@@](C)(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)CC[C@@]2(C)[C@@H]1CC/C(C)=C/CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,647.36372,[M+H]+,15.0,test,C=C1CC[C@@H]2[C@@](C)(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)CC[C@@]2(C)[C@@H]1CC/C(C)=C/CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +554558,C=C1CC[C@@H]2[C@@](C)(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)CC[C@@]2(C)[C@@H]1CC/C(C)=C/CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,647.36372,[M+H]+,20.0,test,C=C1CC[C@@H]2[C@@](C)(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)CC[C@@]2(C)[C@@H]1CC/C(C)=C/CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +554559,C=C1CC[C@@H]2[C@@](C)(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)CC[C@@]2(C)[C@@H]1CC/C(C)=C/CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,647.36372,[M+H]+,60.0,test,C=C1CC[C@@H]2[C@@](C)(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)CC[C@@]2(C)[C@@H]1CC/C(C)=C/CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +554560,C=C1CC[C@@H]2[C@@](C)(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)CC[C@@]2(C)[C@@H]1CC/C(C)=C/CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,647.36372,[M+H]+,15.0,test,C=C1CC[C@@H]2[C@@](C)(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)CC[C@@]2(C)[C@@H]1CC/C(C)=C/CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +554561,C=C1CC[C@@H]2[C@@](C)(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)CC[C@@]2(C)[C@@H]1CC/C(C)=C/CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,647.36372,[M+H]+,20.0,test,C=C1CC[C@@H]2[C@@](C)(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)CC[C@@]2(C)[C@@H]1CC/C(C)=C/CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +554562,C=C1CC[C@@H]2[C@@](C)(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)CC[C@@]2(C)[C@@H]1CC/C(C)=C/CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,664.39026,[M+NH4]+,20.0,test,C=C1CC[C@@H]2[C@@](C)(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)CC[C@@]2(C)[C@@H]1CC/C(C)=C/CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +554563,C=C1CC[C@@H]2[C@@](C)(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)CC[C@@]2(C)[C@@H]1CC/C(C)=C/CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,664.39026,[M+NH4]+,20.0,test,C=C1CC[C@@H]2[C@@](C)(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)CC[C@@]2(C)[C@@H]1CC/C(C)=C/CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +554564,C=C1CC[C@@H]2[C@@](C)(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)CC[C@@]2(C)[C@@H]1CC/C(C)=C/CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,664.39026,[M+NH4]+,60.0,test,C=C1CC[C@@H]2[C@@](C)(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)CC[C@@]2(C)[C@@H]1CC/C(C)=C/CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +554565,C=C1CC[C@@H]2[C@@](C)(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)CC[C@@]2(C)[C@@H]1CC/C(C)=C/CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,664.39026,[M+NH4]+,15.0,test,C=C1CC[C@@H]2[C@@](C)(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)CC[C@@]2(C)[C@@H]1CC/C(C)=C/CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +554566,C=C1CC[C@@H]2[C@@](C)(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)CC[C@@]2(C)[C@@H]1CC/C(C)=C/CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,664.39026,[M+NH4]+,20.0,test,C=C1CC[C@@H]2[C@@](C)(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)CC[C@@]2(C)[C@@H]1CC/C(C)=C/CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +554567,C=C1CC[C@@H]2[C@@](C)(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)CC[C@@]2(C)[C@@H]1CC/C(C)=C/CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,664.39026,[M+NH4]+,60.0,test,C=C1CC[C@@H]2[C@@](C)(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)CC[C@@]2(C)[C@@H]1CC/C(C)=C/CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +554568,C=C1CC[C@@H]2[C@@](C)(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)CC[C@@]2(C)[C@@H]1CC/C(C)=C/CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,664.39026,[M+NH4]+,15.0,test,C=C1CC[C@@H]2[C@@](C)(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)CC[C@@]2(C)[C@@H]1CC/C(C)=C/CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +554569,C=C1CC[C@@H]2[C@@](C)(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)CC[C@@]2(C)[C@@H]1CC/C(C)=C/CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,664.39026,[M+NH4]+,20.0,test,C=C1CC[C@@H]2[C@@](C)(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)CC[C@@]2(C)[C@@H]1CC/C(C)=C/CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +554570,CCCCCCCCCCCCCCCC[N+](C)(C)CCN(Cc1ccc(OC)cc1)c1ncccn1,511.43704,[M]+,20.0,test,CCCCCCCCCCCCCCCC[N+](C)(C)CCN(Cc1ccc(OC)cc1)c1ncccn1 +554571,CCCCCCCCCCCCCCCC[N+](C)(C)CCN(Cc1ccc(OC)cc1)c1ncccn1,511.43704,[M]+,20.0,test,CCCCCCCCCCCCCCCC[N+](C)(C)CCN(Cc1ccc(OC)cc1)c1ncccn1 +554572,CCCCCCCCCCCCCCCC[N+](C)(C)CCN(Cc1ccc(OC)cc1)c1ncccn1,511.43704,[M]+,60.0,test,CCCCCCCCCCCCCCCC[N+](C)(C)CCN(Cc1ccc(OC)cc1)c1ncccn1 +554573,CCCCCCCCCCCCCCCC[N+](C)(C)CCN(Cc1ccc(OC)cc1)c1ncccn1,511.43704,[M]+,30.0,test,CCCCCCCCCCCCCCCC[N+](C)(C)CCN(Cc1ccc(OC)cc1)c1ncccn1 +554574,CCCCCCCCCCCCCCCC[N+](C)(C)CCN(Cc1ccc(OC)cc1)c1ncccn1,511.43704,[M]+,20.0,test,CCCCCCCCCCCCCCCC[N+](C)(C)CCN(Cc1ccc(OC)cc1)c1ncccn1 +554575,CCCCCCCCCCCCCCCC[N+](C)(C)CCN(Cc1ccc(OC)cc1)c1ncccn1,511.43704,[M]+,60.0,test,CCCCCCCCCCCCCCCC[N+](C)(C)CCN(Cc1ccc(OC)cc1)c1ncccn1 +554576,CCCCCCCCCCCCCCCC[N+](C)(C)CCN(Cc1ccc(OC)cc1)c1ncccn1,511.43704,[M]+,30.0,test,CCCCCCCCCCCCCCCC[N+](C)(C)CCN(Cc1ccc(OC)cc1)c1ncccn1 +554577,CCCCCCCCCCCCCCCC[N+](C)(C)CCN(Cc1ccc(OC)cc1)c1ncccn1,511.43704,[M]+,20.0,test,CCCCCCCCCCCCCCCC[N+](C)(C)CCN(Cc1ccc(OC)cc1)c1ncccn1 +554578,CCCCCCCCCCCCCCCC[N+](C)(C)CCN(Cc1ccc(OC)cc1)c1ncccn1,511.43704,[M]+,20.0,test,CCCCCCCCCCCCCCCC[N+](C)(C)CCN(Cc1ccc(OC)cc1)c1ncccn1 +554579,CCCCCCCCCCCCCCCC[N+](C)(C)CCN(Cc1ccc(OC)cc1)c1ncccn1,511.43704,[M]+,20.0,test,CCCCCCCCCCCCCCCC[N+](C)(C)CCN(Cc1ccc(OC)cc1)c1ncccn1 +554580,CCCCCCCCCCCCCCCC[N+](C)(C)CCN(Cc1ccc(OC)cc1)c1ncccn1,511.43704,[M]+,60.0,test,CCCCCCCCCCCCCCCC[N+](C)(C)CCN(Cc1ccc(OC)cc1)c1ncccn1 +554581,CCCCCCCCCCCCCCCC[N+](C)(C)CCN(Cc1ccc(OC)cc1)c1ncccn1,511.43704,[M]+,30.0,test,CCCCCCCCCCCCCCCC[N+](C)(C)CCN(Cc1ccc(OC)cc1)c1ncccn1 +554582,CCCCCCCCCCCCCCCC[N+](C)(C)CCN(Cc1ccc(OC)cc1)c1ncccn1,511.43704,[M]+,20.0,test,CCCCCCCCCCCCCCCC[N+](C)(C)CCN(Cc1ccc(OC)cc1)c1ncccn1 +554583,CCCCCCCCCCCCCCCC[N+](C)(C)CCN(Cc1ccc(OC)cc1)c1ncccn1,511.43704,[M]+,60.0,test,CCCCCCCCCCCCCCCC[N+](C)(C)CCN(Cc1ccc(OC)cc1)c1ncccn1 +554584,CCCCCCCCCCCCCCCC[N+](C)(C)CCN(Cc1ccc(OC)cc1)c1ncccn1,511.43704,[M]+,30.0,test,CCCCCCCCCCCCCCCC[N+](C)(C)CCN(Cc1ccc(OC)cc1)c1ncccn1 +554585,CCCCCCCCCCCCCCCC[N+](C)(C)CCN(Cc1ccc(OC)cc1)c1ncccn1,511.43704,[M]+,20.0,test,CCCCCCCCCCCCCCCC[N+](C)(C)CCN(Cc1ccc(OC)cc1)c1ncccn1 +554586,O=c1[nH]ccc2nc(-c3ccc(CN4CCC(c5nc(-c6ccccn6)n[nH]5)CC4)cc3)c(-c3ccccc3)cc12,540.25064,[M+H]+,20.0,test,O=c1[nH]ccc2nc(-c3ccc(CN4CCC(c5nc(-c6ccccn6)n[nH]5)CC4)cc3)c(-c3ccccc3)cc12 +554587,O=c1[nH]ccc2nc(-c3ccc(CN4CCC(c5nc(-c6ccccn6)n[nH]5)CC4)cc3)c(-c3ccccc3)cc12,540.25064,[M+H]+,20.0,test,O=c1[nH]ccc2nc(-c3ccc(CN4CCC(c5nc(-c6ccccn6)n[nH]5)CC4)cc3)c(-c3ccccc3)cc12 +554588,O=c1[nH]ccc2nc(-c3ccc(CN4CCC(c5nc(-c6ccccn6)n[nH]5)CC4)cc3)c(-c3ccccc3)cc12,540.25064,[M+H]+,60.0,test,O=c1[nH]ccc2nc(-c3ccc(CN4CCC(c5nc(-c6ccccn6)n[nH]5)CC4)cc3)c(-c3ccccc3)cc12 +554589,O=c1[nH]ccc2nc(-c3ccc(CN4CCC(c5nc(-c6ccccn6)n[nH]5)CC4)cc3)c(-c3ccccc3)cc12,540.25064,[M+H]+,20.0,test,O=c1[nH]ccc2nc(-c3ccc(CN4CCC(c5nc(-c6ccccn6)n[nH]5)CC4)cc3)c(-c3ccccc3)cc12 +554590,O=c1[nH]ccc2nc(-c3ccc(CN4CCC(c5nc(-c6ccccn6)n[nH]5)CC4)cc3)c(-c3ccccc3)cc12,540.25064,[M+H]+,45.0,test,O=c1[nH]ccc2nc(-c3ccc(CN4CCC(c5nc(-c6ccccn6)n[nH]5)CC4)cc3)c(-c3ccccc3)cc12 +554591,COc1c2c(C)cn(C3CC3)c2cc(C(=O)N2CCC3(CC2)CC(=O)c2c(ccc(-c4cc(C(=O)O)cnc4)c2)O3)c1,564.21401,[M-H]-,20.0,test,COc1cc(C(=O)N2CCC3(CC2)CC(=O)c2cc(-c4cncc(C(=O)O)c4)ccc2O3)cc2c1c(C)cn2C1CC1 +554592,COc1c2c(C)cn(C3CC3)c2cc(C(=O)N2CCC3(CC2)CC(=O)c2c(ccc(-c4cc(C(=O)O)cnc4)c2)O3)c1,564.21401,[M-H]-,20.0,test,COc1cc(C(=O)N2CCC3(CC2)CC(=O)c2cc(-c4cncc(C(=O)O)c4)ccc2O3)cc2c1c(C)cn2C1CC1 +554593,COc1c2c(C)cn(C3CC3)c2cc(C(=O)N2CCC3(CC2)CC(=O)c2c(ccc(-c4cc(C(=O)O)cnc4)c2)O3)c1,564.21401,[M-H]-,60.0,test,COc1cc(C(=O)N2CCC3(CC2)CC(=O)c2cc(-c4cncc(C(=O)O)c4)ccc2O3)cc2c1c(C)cn2C1CC1 +554594,COc1c2c(C)cn(C3CC3)c2cc(C(=O)N2CCC3(CC2)CC(=O)c2c(ccc(-c4cc(C(=O)O)cnc4)c2)O3)c1,564.21401,[M-H]-,30.0,test,COc1cc(C(=O)N2CCC3(CC2)CC(=O)c2cc(-c4cncc(C(=O)O)c4)ccc2O3)cc2c1c(C)cn2C1CC1 +554595,COc1c2c(C)cn(C3CC3)c2cc(C(=O)N2CCC3(CC2)CC(=O)c2c(ccc(-c4cc(C(=O)O)cnc4)c2)O3)c1,564.21401,[M-H]-,20.0,test,COc1cc(C(=O)N2CCC3(CC2)CC(=O)c2cc(-c4cncc(C(=O)O)c4)ccc2O3)cc2c1c(C)cn2C1CC1 +554596,COc1c2c(C)cn(C3CC3)c2cc(C(=O)N2CCC3(CC2)CC(=O)c2c(ccc(-c4cc(C(=O)O)cnc4)c2)O3)c1,566.22856,[M+H]+,20.0,test,COc1cc(C(=O)N2CCC3(CC2)CC(=O)c2cc(-c4cncc(C(=O)O)c4)ccc2O3)cc2c1c(C)cn2C1CC1 +554597,COc1c2c(C)cn(C3CC3)c2cc(C(=O)N2CCC3(CC2)CC(=O)c2c(ccc(-c4cc(C(=O)O)cnc4)c2)O3)c1,566.22856,[M+H]+,20.0,test,COc1cc(C(=O)N2CCC3(CC2)CC(=O)c2cc(-c4cncc(C(=O)O)c4)ccc2O3)cc2c1c(C)cn2C1CC1 +554598,COc1c2c(C)cn(C3CC3)c2cc(C(=O)N2CCC3(CC2)CC(=O)c2c(ccc(-c4cc(C(=O)O)cnc4)c2)O3)c1,566.22856,[M+H]+,60.0,test,COc1cc(C(=O)N2CCC3(CC2)CC(=O)c2cc(-c4cncc(C(=O)O)c4)ccc2O3)cc2c1c(C)cn2C1CC1 +554599,COc1c2c(C)cn(C3CC3)c2cc(C(=O)N2CCC3(CC2)CC(=O)c2c(ccc(-c4cc(C(=O)O)cnc4)c2)O3)c1,566.22856,[M+H]+,20.0,test,COc1cc(C(=O)N2CCC3(CC2)CC(=O)c2cc(-c4cncc(C(=O)O)c4)ccc2O3)cc2c1c(C)cn2C1CC1 +554600,COc1c2c(C)cn(C3CC3)c2cc(C(=O)N2CCC3(CC2)CC(=O)c2c(ccc(-c4cc(C(=O)O)cnc4)c2)O3)c1,566.22856,[M+H]+,45.0,test,COc1cc(C(=O)N2CCC3(CC2)CC(=O)c2cc(-c4cncc(C(=O)O)c4)ccc2O3)cc2c1c(C)cn2C1CC1 +554601,COc1c2c(C)cn(C3CC3)c2cc(C(=O)N2CCC3(CC2)CC(=O)c2c(ccc(-c4cc(C(=O)O)cnc4)c2)O3)c1,566.22856,[M+H]+,60.0,test,COc1cc(C(=O)N2CCC3(CC2)CC(=O)c2cc(-c4cncc(C(=O)O)c4)ccc2O3)cc2c1c(C)cn2C1CC1 +554602,COc1c2c(C)cn(C3CC3)c2cc(C(=O)N2CCC3(CC2)CC(=O)c2c(ccc(-c4cc(C(=O)O)cnc4)c2)O3)c1,566.22856,[M+H]+,20.0,test,COc1cc(C(=O)N2CCC3(CC2)CC(=O)c2cc(-c4cncc(C(=O)O)c4)ccc2O3)cc2c1c(C)cn2C1CC1 +554603,COc1c2c(C)cn(C3CC3)c2cc(C(=O)N2CCC3(CC2)CC(=O)c2c(ccc(-c4cc(C(=O)O)cnc4)c2)O3)c1,566.22856,[M+H]+,45.0,test,COc1cc(C(=O)N2CCC3(CC2)CC(=O)c2cc(-c4cncc(C(=O)O)c4)ccc2O3)cc2c1c(C)cn2C1CC1 +554604,CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1,609.24671,[M-H]-,20.0,test,CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 +554605,CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1,609.24671,[M-H]-,20.0,test,CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 +554606,CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1,609.24671,[M-H]-,60.0,test,CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 +554607,CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1,609.24671,[M-H]-,30.0,test,CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 +554608,CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1,609.24671,[M-H]-,20.0,test,CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 +554609,CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1,609.24671,[M-H]-,60.0,test,CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 +554610,CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1,609.24671,[M-H]-,30.0,test,CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 +554611,CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1,609.24671,[M-H]-,20.0,test,CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 +554612,CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1,611.26126,[M+H]+,20.0,test,CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 +554613,CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1,611.26126,[M+H]+,20.0,test,CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 +554614,CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1,611.26126,[M+H]+,60.0,test,CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 +554615,CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1,611.26126,[M+H]+,15.0,test,CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 +554616,CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1,611.26126,[M+H]+,20.0,test,CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 +554617,CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1,611.26126,[M+H]+,60.0,test,CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 +554618,CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1,611.26126,[M+H]+,15.0,test,CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 +554619,CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1,611.26126,[M+H]+,20.0,test,CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 +554620,CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1,609.24671,[M-H]-,20.0,test,CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 +554621,CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1,609.24671,[M-H]-,20.0,test,CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 +554622,CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1,609.24671,[M-H]-,60.0,test,CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 +554623,CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1,609.24671,[M-H]-,30.0,test,CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 +554624,CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1,609.24671,[M-H]-,20.0,test,CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 +554625,CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1,609.24671,[M-H]-,60.0,test,CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 +554626,CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1,609.24671,[M-H]-,30.0,test,CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 +554627,CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1,609.24671,[M-H]-,20.0,test,CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 +554628,CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1,611.26126,[M+H]+,20.0,test,CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 +554629,CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1,611.26126,[M+H]+,20.0,test,CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 +554630,CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1,611.26126,[M+H]+,60.0,test,CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 +554631,CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1,611.26126,[M+H]+,15.0,test,CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 +554632,CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1,611.26126,[M+H]+,20.0,test,CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 +554633,CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1,611.26126,[M+H]+,60.0,test,CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 +554634,CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1,611.26126,[M+H]+,15.0,test,CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 +554635,CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1,611.26126,[M+H]+,20.0,test,CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 +554636,CC(C)=CCc1c2c(c(O)c3c1O[C@]14C(=C[C@@H]5C[C@H]1C(C)(C)O[C@@]4(C/C=C(/C)C(=O)O)C5=O)C3=O)C=CC(C)(C)O2,559.23374,[M-H]-,20.0,test,CC(C)=CCc1c2c(c(O)c3c1O[C@]14C(=C[C@@H]5C[C@H]1C(C)(C)O[C@@]4(C/C=C(/C)C(=O)O)C5=O)C3=O)C=CC(C)(C)O2 +554637,CC(C)=CCc1c2c(c(O)c3c1O[C@]14C(=C[C@@H]5C[C@H]1C(C)(C)O[C@@]4(C/C=C(/C)C(=O)O)C5=O)C3=O)C=CC(C)(C)O2,559.23374,[M-H]-,20.0,test,CC(C)=CCc1c2c(c(O)c3c1O[C@]14C(=C[C@@H]5C[C@H]1C(C)(C)O[C@@]4(C/C=C(/C)C(=O)O)C5=O)C3=O)C=CC(C)(C)O2 +554638,CC(C)=CCc1c2c(c(O)c3c1O[C@]14C(=C[C@@H]5C[C@H]1C(C)(C)O[C@@]4(C/C=C(/C)C(=O)O)C5=O)C3=O)C=CC(C)(C)O2,559.23374,[M-H]-,60.0,test,CC(C)=CCc1c2c(c(O)c3c1O[C@]14C(=C[C@@H]5C[C@H]1C(C)(C)O[C@@]4(C/C=C(/C)C(=O)O)C5=O)C3=O)C=CC(C)(C)O2 +554639,CC(C)=CCc1c2c(c(O)c3c1O[C@]14C(=C[C@@H]5C[C@H]1C(C)(C)O[C@@]4(C/C=C(/C)C(=O)O)C5=O)C3=O)C=CC(C)(C)O2,559.23374,[M-H]-,15.0,test,CC(C)=CCc1c2c(c(O)c3c1O[C@]14C(=C[C@@H]5C[C@H]1C(C)(C)O[C@@]4(C/C=C(/C)C(=O)O)C5=O)C3=O)C=CC(C)(C)O2 +554640,CC(C)=CCc1c2c(c(O)c3c1O[C@]14C(=C[C@@H]5C[C@H]1C(C)(C)O[C@@]4(C/C=C(/C)C(=O)O)C5=O)C3=O)C=CC(C)(C)O2,559.23374,[M-H]-,20.0,test,CC(C)=CCc1c2c(c(O)c3c1O[C@]14C(=C[C@@H]5C[C@H]1C(C)(C)O[C@@]4(C/C=C(/C)C(=O)O)C5=O)C3=O)C=CC(C)(C)O2 +554641,CC(C)=CCc1c2c(c(O)c3c1O[C@]14C(=C[C@@H]5C[C@H]1C(C)(C)O[C@@]4(C/C=C(/C)C(=O)O)C5=O)C3=O)C=CC(C)(C)O2,561.24829,[M+H]+,20.0,test,CC(C)=CCc1c2c(c(O)c3c1O[C@]14C(=C[C@@H]5C[C@H]1C(C)(C)O[C@@]4(C/C=C(/C)C(=O)O)C5=O)C3=O)C=CC(C)(C)O2 +554642,CC(C)=CCc1c2c(c(O)c3c1O[C@]14C(=C[C@@H]5C[C@H]1C(C)(C)O[C@@]4(C/C=C(/C)C(=O)O)C5=O)C3=O)C=CC(C)(C)O2,561.24829,[M+H]+,20.0,test,CC(C)=CCc1c2c(c(O)c3c1O[C@]14C(=C[C@@H]5C[C@H]1C(C)(C)O[C@@]4(C/C=C(/C)C(=O)O)C5=O)C3=O)C=CC(C)(C)O2 +554643,CC(C)=CCc1c2c(c(O)c3c1O[C@]14C(=C[C@@H]5C[C@H]1C(C)(C)O[C@@]4(C/C=C(/C)C(=O)O)C5=O)C3=O)C=CC(C)(C)O2,561.24829,[M+H]+,60.0,test,CC(C)=CCc1c2c(c(O)c3c1O[C@]14C(=C[C@@H]5C[C@H]1C(C)(C)O[C@@]4(C/C=C(/C)C(=O)O)C5=O)C3=O)C=CC(C)(C)O2 +554644,CC(C)=CCc1c2c(c(O)c3c1O[C@]14C(=C[C@@H]5C[C@H]1C(C)(C)O[C@@]4(C/C=C(/C)C(=O)O)C5=O)C3=O)C=CC(C)(C)O2,561.24829,[M+H]+,30.0,test,CC(C)=CCc1c2c(c(O)c3c1O[C@]14C(=C[C@@H]5C[C@H]1C(C)(C)O[C@@]4(C/C=C(/C)C(=O)O)C5=O)C3=O)C=CC(C)(C)O2 +554645,CC(C)=CCc1c2c(c(O)c3c1O[C@]14C(=C[C@@H]5C[C@H]1C(C)(C)O[C@@]4(C/C=C(/C)C(=O)O)C5=O)C3=O)C=CC(C)(C)O2,561.24829,[M+H]+,20.0,test,CC(C)=CCc1c2c(c(O)c3c1O[C@]14C(=C[C@@H]5C[C@H]1C(C)(C)O[C@@]4(C/C=C(/C)C(=O)O)C5=O)C3=O)C=CC(C)(C)O2 +554646,CC(C)=CCc1c2c(c(O)c3c1O[C@]14C(=C[C@@H]5C[C@H]1C(C)(C)O[C@@]4(C/C=C(/C)C(=O)O)C5=O)C3=O)C=CC(C)(C)O2,561.24829,[M+H]+,60.0,test,CC(C)=CCc1c2c(c(O)c3c1O[C@]14C(=C[C@@H]5C[C@H]1C(C)(C)O[C@@]4(C/C=C(/C)C(=O)O)C5=O)C3=O)C=CC(C)(C)O2 +554647,CC(C)=CCc1c2c(c(O)c3c1O[C@]14C(=C[C@@H]5C[C@H]1C(C)(C)O[C@@]4(C/C=C(/C)C(=O)O)C5=O)C3=O)C=CC(C)(C)O2,561.24829,[M+H]+,30.0,test,CC(C)=CCc1c2c(c(O)c3c1O[C@]14C(=C[C@@H]5C[C@H]1C(C)(C)O[C@@]4(C/C=C(/C)C(=O)O)C5=O)C3=O)C=CC(C)(C)O2 +554648,CC(C)=CCc1c2c(c(O)c3c1O[C@]14C(=C[C@@H]5C[C@H]1C(C)(C)O[C@@]4(C/C=C(/C)C(=O)O)C5=O)C3=O)C=CC(C)(C)O2,561.24829,[M+H]+,20.0,test,CC(C)=CCc1c2c(c(O)c3c1O[C@]14C(=C[C@@H]5C[C@H]1C(C)(C)O[C@@]4(C/C=C(/C)C(=O)O)C5=O)C3=O)C=CC(C)(C)O2 +554649,CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3c4c(c[nH]c4ccc3)C[C@H]21,582.27219,[M-H]-,20.0,test,CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21 +554650,CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3c4c(c[nH]c4ccc3)C[C@H]21,582.27219,[M-H]-,20.0,test,CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21 +554651,CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3c4c(c[nH]c4ccc3)C[C@H]21,582.27219,[M-H]-,60.0,test,CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21 +554652,CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3c4c(c[nH]c4ccc3)C[C@H]21,582.27219,[M-H]-,30.0,test,CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21 +554653,CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3c4c(c[nH]c4ccc3)C[C@H]21,582.27219,[M-H]-,20.0,test,CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21 +554654,CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3c4c(c[nH]c4ccc3)C[C@H]21,618.24887,[M+Cl]-,15.0,test,CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21 +554655,CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3c4c(c[nH]c4ccc3)C[C@H]21,628.27767,[M+FA]-,20.0,test,CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21 +554656,CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3c4c(c[nH]c4ccc3)C[C@H]21,628.27767,[M+FA]-,20.0,test,CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21 +554657,CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3c4c(c[nH]c4ccc3)C[C@H]21,628.27767,[M+FA]-,60.0,test,CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21 +554658,CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3c4c(c[nH]c4ccc3)C[C@H]21,628.27767,[M+FA]-,15.0,test,CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21 +554659,CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3c4c(c[nH]c4ccc3)C[C@H]21,628.27767,[M+FA]-,20.0,test,CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21 +554660,CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3c4c(c[nH]c4ccc3)C[C@H]21,584.28674,[M+H]+,20.0,test,CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21 +554661,CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3c4c(c[nH]c4ccc3)C[C@H]21,584.28674,[M+H]+,20.0,test,CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21 +554662,CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3c4c(c[nH]c4ccc3)C[C@H]21,584.28674,[M+H]+,60.0,test,CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21 +554663,CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3c4c(c[nH]c4ccc3)C[C@H]21,584.28674,[M+H]+,30.0,test,CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21 +554664,CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3c4c(c[nH]c4ccc3)C[C@H]21,584.28674,[M+H]+,20.0,test,CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21 +554665,CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3c4c(c[nH]c4ccc3)C[C@H]21,584.28674,[M+H]+,60.0,test,CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21 +554666,CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3c4c(c[nH]c4ccc3)C[C@H]21,584.28674,[M+H]+,30.0,test,CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21 +554667,CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3c4c(c[nH]c4ccc3)C[C@H]21,584.28674,[M+H]+,20.0,test,CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21 +554668,CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3c4c(c[nH]c4ccc3)C[C@H]21,582.27219,[M-H]-,20.0,test,CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21 +554669,CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3c4c(c[nH]c4ccc3)C[C@H]21,582.27219,[M-H]-,20.0,test,CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21 +554670,CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3c4c(c[nH]c4ccc3)C[C@H]21,582.27219,[M-H]-,60.0,test,CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21 +554671,CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3c4c(c[nH]c4ccc3)C[C@H]21,582.27219,[M-H]-,30.0,test,CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21 +554672,CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3c4c(c[nH]c4ccc3)C[C@H]21,582.27219,[M-H]-,20.0,test,CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21 +554673,CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3c4c(c[nH]c4ccc3)C[C@H]21,582.27219,[M-H]-,60.0,test,CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21 +554674,CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3c4c(c[nH]c4ccc3)C[C@H]21,582.27219,[M-H]-,30.0,test,CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21 +554675,CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3c4c(c[nH]c4ccc3)C[C@H]21,582.27219,[M-H]-,20.0,test,CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21 +554676,CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3c4c(c[nH]c4ccc3)C[C@H]21,618.24887,[M+Cl]-,20.0,test,CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21 +554677,CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3c4c(c[nH]c4ccc3)C[C@H]21,618.24887,[M+Cl]-,20.0,test,CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21 +554678,CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3c4c(c[nH]c4ccc3)C[C@H]21,618.24887,[M+Cl]-,60.0,test,CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21 +554679,CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3c4c(c[nH]c4ccc3)C[C@H]21,618.24887,[M+Cl]-,15.0,test,CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21 +554680,CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3c4c(c[nH]c4ccc3)C[C@H]21,618.24887,[M+Cl]-,20.0,test,CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21 +554681,CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3c4c(c[nH]c4ccc3)C[C@H]21,628.27767,[M+FA]-,20.0,test,CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21 +554682,CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3c4c(c[nH]c4ccc3)C[C@H]21,628.27767,[M+FA]-,20.0,test,CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21 +554683,CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3c4c(c[nH]c4ccc3)C[C@H]21,628.27767,[M+FA]-,60.0,test,CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21 +554684,CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3c4c(c[nH]c4ccc3)C[C@H]21,628.27767,[M+FA]-,15.0,test,CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21 +554685,CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3c4c(c[nH]c4ccc3)C[C@H]21,628.27767,[M+FA]-,20.0,test,CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21 +554686,CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3c4c(c[nH]c4ccc3)C[C@H]21,584.28674,[M+H]+,20.0,test,CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21 +554687,CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3c4c(c[nH]c4ccc3)C[C@H]21,584.28674,[M+H]+,20.0,test,CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21 +554688,CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3c4c(c[nH]c4ccc3)C[C@H]21,584.28674,[M+H]+,60.0,test,CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21 +554689,CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3c4c(c[nH]c4ccc3)C[C@H]21,584.28674,[M+H]+,30.0,test,CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21 +554690,CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3c4c(c[nH]c4ccc3)C[C@H]21,584.28674,[M+H]+,20.0,test,CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21 +554691,CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3c4c(c[nH]c4ccc3)C[C@H]21,584.28674,[M+H]+,60.0,test,CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21 +554692,CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3c4c(c[nH]c4ccc3)C[C@H]21,584.28674,[M+H]+,30.0,test,CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21 +554693,CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3c4c(c[nH]c4ccc3)C[C@H]21,584.28674,[M+H]+,20.0,test,CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21 +554694,COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](OC(C)=O)[C@H]5OC(C)=O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1,751.2091,[M+FA]-,20.0,test,COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](OC(C)=O)[C@H]5OC(C)=O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1 +554695,COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](OC(C)=O)[C@H]5OC(C)=O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1,751.2091,[M+FA]-,20.0,test,COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](OC(C)=O)[C@H]5OC(C)=O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1 +554696,COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](OC(C)=O)[C@H]5OC(C)=O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1,751.2091,[M+FA]-,60.0,test,COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](OC(C)=O)[C@H]5OC(C)=O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1 +554697,COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](OC(C)=O)[C@H]5OC(C)=O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1,751.2091,[M+FA]-,30.0,test,COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](OC(C)=O)[C@H]5OC(C)=O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1 +554698,COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](OC(C)=O)[C@H]5OC(C)=O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1,751.2091,[M+FA]-,20.0,test,COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](OC(C)=O)[C@H]5OC(C)=O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1 +554699,COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](OC(C)=O)[C@H]5OC(C)=O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1,707.21818,[M+H]+,20.0,test,COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](OC(C)=O)[C@H]5OC(C)=O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1 +554700,COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](OC(C)=O)[C@H]5OC(C)=O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1,707.21818,[M+H]+,20.0,test,COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](OC(C)=O)[C@H]5OC(C)=O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1 +554701,COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](OC(C)=O)[C@H]5OC(C)=O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1,707.21818,[M+H]+,60.0,test,COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](OC(C)=O)[C@H]5OC(C)=O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1 +554702,COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](OC(C)=O)[C@H]5OC(C)=O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1,707.21818,[M+H]+,30.0,test,COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](OC(C)=O)[C@H]5OC(C)=O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1 +554703,COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](OC(C)=O)[C@H]5OC(C)=O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1,707.21818,[M+H]+,20.0,test,COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](OC(C)=O)[C@H]5OC(C)=O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1 +554704,COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](OC(C)=O)[C@H]5OC(C)=O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1,707.21818,[M+H]+,60.0,test,COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](OC(C)=O)[C@H]5OC(C)=O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1 +554705,COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](OC(C)=O)[C@H]5OC(C)=O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1,707.21818,[M+H]+,30.0,test,COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](OC(C)=O)[C@H]5OC(C)=O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1 +554706,COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](OC(C)=O)[C@H]5OC(C)=O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1,707.21818,[M+H]+,20.0,test,COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](OC(C)=O)[C@H]5OC(C)=O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1 +554707,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4cc(O)c(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,755.20402,[M-H]-,20.0,test,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +554708,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4cc(O)c(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,755.20402,[M-H]-,20.0,test,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +554709,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4cc(O)c(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,755.20402,[M-H]-,60.0,test,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +554710,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4cc(O)c(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,755.20402,[M-H]-,20.0,test,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +554711,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4cc(O)c(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,755.20402,[M-H]-,45.0,test,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +554712,C[C@@H]1O[C@@H](OC2C(Oc3c(-c4ccc(O)cc4)oc4cc(OC5OC(CO)C(O)C(O)C5O)cc(O)c4c3=O)OC(CO)C(O)C2O)[C@H](O)[C@H](O)[C@H]1O,755.20402,[M-H]-,20.0,test,C[C@@H]1O[C@@H](OC2C(Oc3c(-c4ccc(O)cc4)oc4cc(OC5OC(CO)C(O)C(O)C5O)cc(O)c4c3=O)OC(CO)C(O)C2O)[C@H](O)[C@H](O)[C@H]1O +554713,C[C@@H]1O[C@@H](OC2C(Oc3c(-c4ccc(O)cc4)oc4cc(OC5OC(CO)C(O)C(O)C5O)cc(O)c4c3=O)OC(CO)C(O)C2O)[C@H](O)[C@H](O)[C@H]1O,755.20402,[M-H]-,20.0,test,C[C@@H]1O[C@@H](OC2C(Oc3c(-c4ccc(O)cc4)oc4cc(OC5OC(CO)C(O)C(O)C5O)cc(O)c4c3=O)OC(CO)C(O)C2O)[C@H](O)[C@H](O)[C@H]1O +554714,C[C@@H]1O[C@@H](OC2C(Oc3c(-c4ccc(O)cc4)oc4cc(OC5OC(CO)C(O)C(O)C5O)cc(O)c4c3=O)OC(CO)C(O)C2O)[C@H](O)[C@H](O)[C@H]1O,755.20402,[M-H]-,60.0,test,C[C@@H]1O[C@@H](OC2C(Oc3c(-c4ccc(O)cc4)oc4cc(OC5OC(CO)C(O)C(O)C5O)cc(O)c4c3=O)OC(CO)C(O)C2O)[C@H](O)[C@H](O)[C@H]1O +554715,C[C@@H]1O[C@@H](OC2C(Oc3c(-c4ccc(O)cc4)oc4cc(OC5OC(CO)C(O)C(O)C5O)cc(O)c4c3=O)OC(CO)C(O)C2O)[C@H](O)[C@H](O)[C@H]1O,755.20402,[M-H]-,30.0,test,C[C@@H]1O[C@@H](OC2C(Oc3c(-c4ccc(O)cc4)oc4cc(OC5OC(CO)C(O)C(O)C5O)cc(O)c4c3=O)OC(CO)C(O)C2O)[C@H](O)[C@H](O)[C@H]1O +554716,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)C(O)[C@@H](O)C2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O,755.20402,[M-H]-,45.0,test,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)C(O)[C@@H](O)C2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O +554717,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)C(O)[C@@H](O)C2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O,755.20402,[M-H]-,45.0,test,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)C(O)[C@@H](O)C2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O +554718,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)C(O)[C@@H](O)C2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O,755.20402,[M-H]-,20.0,test,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)C(O)[C@@H](O)C2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O +554719,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)C(O)[C@@H](O)C2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O,755.20402,[M-H]-,60.0,test,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)C(O)[C@@H](O)C2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O +554720,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)C(O)[C@@H](O)C2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O,755.20402,[M-H]-,45.0,test,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)C(O)[C@@H](O)C2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O +554721,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4cc(O)c(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,755.20402,[M-H]-,20.0,test,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O +554722,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4cc(O)c(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,755.20402,[M-H]-,20.0,test,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O +554723,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4cc(O)c(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,755.20402,[M-H]-,60.0,test,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O +554724,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4cc(O)c(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,755.20402,[M-H]-,20.0,test,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O +554725,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4cc(O)c(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,755.20402,[M-H]-,45.0,test,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O +554726,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)C(O)[C@@H](O)C2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O,757.21857,[M+H]+,20.0,test,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)C(O)[C@@H](O)C2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O +554727,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)C(O)[C@@H](O)C2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O,757.21857,[M+H]+,20.0,test,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)C(O)[C@@H](O)C2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O +554728,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)C(O)[C@@H](O)C2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O,757.21857,[M+H]+,60.0,test,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)C(O)[C@@H](O)C2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O +554729,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)C(O)[C@@H](O)C2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O,757.21857,[M+H]+,15.0,test,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)C(O)[C@@H](O)C2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O +554730,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)C(O)[C@@H](O)C2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O,757.21857,[M+H]+,20.0,test,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)C(O)[C@@H](O)C2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O +554731,C[C@@H]1O[C@@H](OC2C(Oc3c(-c4ccc(O)cc4)oc4cc(OC5OC(CO)C(O)C(O)C5O)cc(O)c4c3=O)OC(CO)C(O)C2O)[C@H](O)[C@H](O)[C@H]1O,757.21857,[M+H]+,20.0,test,C[C@@H]1O[C@@H](OC2C(Oc3c(-c4ccc(O)cc4)oc4cc(OC5OC(CO)C(O)C(O)C5O)cc(O)c4c3=O)OC(CO)C(O)C2O)[C@H](O)[C@H](O)[C@H]1O +554732,C[C@@H]1O[C@@H](OC2C(Oc3c(-c4ccc(O)cc4)oc4cc(OC5OC(CO)C(O)C(O)C5O)cc(O)c4c3=O)OC(CO)C(O)C2O)[C@H](O)[C@H](O)[C@H]1O,757.21857,[M+H]+,20.0,test,C[C@@H]1O[C@@H](OC2C(Oc3c(-c4ccc(O)cc4)oc4cc(OC5OC(CO)C(O)C(O)C5O)cc(O)c4c3=O)OC(CO)C(O)C2O)[C@H](O)[C@H](O)[C@H]1O +554733,C[C@@H]1O[C@@H](OC2C(Oc3c(-c4ccc(O)cc4)oc4cc(OC5OC(CO)C(O)C(O)C5O)cc(O)c4c3=O)OC(CO)C(O)C2O)[C@H](O)[C@H](O)[C@H]1O,757.21857,[M+H]+,60.0,test,C[C@@H]1O[C@@H](OC2C(Oc3c(-c4ccc(O)cc4)oc4cc(OC5OC(CO)C(O)C(O)C5O)cc(O)c4c3=O)OC(CO)C(O)C2O)[C@H](O)[C@H](O)[C@H]1O +554734,C[C@@H]1O[C@@H](OC2C(Oc3c(-c4ccc(O)cc4)oc4cc(OC5OC(CO)C(O)C(O)C5O)cc(O)c4c3=O)OC(CO)C(O)C2O)[C@H](O)[C@H](O)[C@H]1O,757.21857,[M+H]+,15.0,test,C[C@@H]1O[C@@H](OC2C(Oc3c(-c4ccc(O)cc4)oc4cc(OC5OC(CO)C(O)C(O)C5O)cc(O)c4c3=O)OC(CO)C(O)C2O)[C@H](O)[C@H](O)[C@H]1O +554735,C[C@@H]1O[C@@H](OC2C(Oc3c(-c4ccc(O)cc4)oc4cc(OC5OC(CO)C(O)C(O)C5O)cc(O)c4c3=O)OC(CO)C(O)C2O)[C@H](O)[C@H](O)[C@H]1O,757.21857,[M+H]+,20.0,test,C[C@@H]1O[C@@H](OC2C(Oc3c(-c4ccc(O)cc4)oc4cc(OC5OC(CO)C(O)C(O)C5O)cc(O)c4c3=O)OC(CO)C(O)C2O)[C@H](O)[C@H](O)[C@H]1O +554736,C[C@@H]1O[C@@H](OC2C(Oc3c(-c4ccc(O)cc4)oc4cc(OC5OC(CO)C(O)C(O)C5O)cc(O)c4c3=O)OC(CO)C(O)C2O)[C@H](O)[C@H](O)[C@H]1O,757.21857,[M+H]+,60.0,test,C[C@@H]1O[C@@H](OC2C(Oc3c(-c4ccc(O)cc4)oc4cc(OC5OC(CO)C(O)C(O)C5O)cc(O)c4c3=O)OC(CO)C(O)C2O)[C@H](O)[C@H](O)[C@H]1O +554737,C[C@@H]1O[C@@H](OC2C(Oc3c(-c4ccc(O)cc4)oc4cc(OC5OC(CO)C(O)C(O)C5O)cc(O)c4c3=O)OC(CO)C(O)C2O)[C@H](O)[C@H](O)[C@H]1O,757.21857,[M+H]+,15.0,test,C[C@@H]1O[C@@H](OC2C(Oc3c(-c4ccc(O)cc4)oc4cc(OC5OC(CO)C(O)C(O)C5O)cc(O)c4c3=O)OC(CO)C(O)C2O)[C@H](O)[C@H](O)[C@H]1O +554738,C[C@@H]1O[C@@H](OC2C(Oc3c(-c4ccc(O)cc4)oc4cc(OC5OC(CO)C(O)C(O)C5O)cc(O)c4c3=O)OC(CO)C(O)C2O)[C@H](O)[C@H](O)[C@H]1O,757.21857,[M+H]+,20.0,test,C[C@@H]1O[C@@H](OC2C(Oc3c(-c4ccc(O)cc4)oc4cc(OC5OC(CO)C(O)C(O)C5O)cc(O)c4c3=O)OC(CO)C(O)C2O)[C@H](O)[C@H](O)[C@H]1O +554739,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4cc(O)c(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,757.21857,[M+H]+,20.0,test,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +554740,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4cc(O)c(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,757.21857,[M+H]+,20.0,test,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +554741,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4cc(O)c(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,757.21857,[M+H]+,60.0,test,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +554742,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4cc(O)c(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,757.21857,[M+H]+,15.0,test,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +554743,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4cc(O)c(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,757.21857,[M+H]+,20.0,test,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +554744,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4cc(O)c(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,757.21857,[M+H]+,20.0,test,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O +554745,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4cc(O)c(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,757.21857,[M+H]+,20.0,test,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O +554746,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4cc(O)c(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,757.21857,[M+H]+,60.0,test,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O +554747,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4cc(O)c(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,757.21857,[M+H]+,15.0,test,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O +554748,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4cc(O)c(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,757.21857,[M+H]+,20.0,test,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O +554749,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4cc(O)c(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,757.21857,[M+H]+,60.0,test,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O +554750,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4cc(O)c(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,757.21857,[M+H]+,15.0,test,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O +554751,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4cc(O)c(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,757.21857,[M+H]+,20.0,test,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O +554752,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,757.21857,[M+H]+,20.0,test,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +554753,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,757.21857,[M+H]+,20.0,test,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +554754,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,757.21857,[M+H]+,60.0,test,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +554755,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,757.21857,[M+H]+,15.0,test,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +554756,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,757.21857,[M+H]+,20.0,test,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +554757,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,757.21857,[M+H]+,60.0,test,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +554758,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,757.21857,[M+H]+,15.0,test,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +554759,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,757.21857,[M+H]+,20.0,test,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +554760,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,755.20402,[M-H]-,20.0,test,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +554761,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,755.20402,[M-H]-,20.0,test,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +554762,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,755.20402,[M-H]-,45.0,test,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +554763,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,755.20402,[M-H]-,60.0,test,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +554764,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,755.20402,[M-H]-,60.0,test,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +554765,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,755.20402,[M-H]-,45.0,test,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +554766,COc1cc(O)c2c(=O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)c(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)oc2c1,755.20402,[M-H]-,20.0,test,COc1cc(O)c2c(=O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)c(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)oc2c1 +554767,COc1cc(O)c2c(=O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)c(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)oc2c1,755.20402,[M-H]-,20.0,test,COc1cc(O)c2c(=O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)c(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)oc2c1 +554768,COc1cc(O)c2c(=O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)c(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)oc2c1,755.20402,[M-H]-,60.0,test,COc1cc(O)c2c(=O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)c(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)oc2c1 +554769,COc1cc(O)c2c(=O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)c(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)oc2c1,755.20402,[M-H]-,60.0,test,COc1cc(O)c2c(=O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)c(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)oc2c1 +554770,COc1cc(O)c2c(=O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)c(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)oc2c1,791.18069,[M+Cl]-,20.0,test,COc1cc(O)c2c(=O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)c(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)oc2c1 +554771,COc1cc(O)c2c(=O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)c(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)oc2c1,791.18069,[M+Cl]-,20.0,test,COc1cc(O)c2c(=O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)c(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)oc2c1 +554772,COc1cc(O)c2c(=O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)c(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)oc2c1,791.18069,[M+Cl]-,60.0,test,COc1cc(O)c2c(=O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)c(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)oc2c1 +554773,COc1cc(O)c2c(=O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)c(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)oc2c1,791.18069,[M+Cl]-,30.0,test,COc1cc(O)c2c(=O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)c(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)oc2c1 +554774,COc1cc(O)c2c(=O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)c(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)oc2c1,801.2095,[M+FA]-,20.0,test,COc1cc(O)c2c(=O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)c(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)oc2c1 +554775,COc1cc(O)c2c(=O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)c(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)oc2c1,801.2095,[M+FA]-,20.0,test,COc1cc(O)c2c(=O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)c(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)oc2c1 +554776,COc1cc(O)c2c(=O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)c(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)oc2c1,801.2095,[M+FA]-,60.0,test,COc1cc(O)c2c(=O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)c(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)oc2c1 +554777,COc1cc(O)c2c(=O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)c(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)oc2c1,801.2095,[M+FA]-,60.0,test,COc1cc(O)c2c(=O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)c(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)oc2c1 +554778,COc1cc(O)c2c(=O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)c(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)oc2c1,757.21857,[M+H]+,20.0,test,COc1cc(O)c2c(=O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)c(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)oc2c1 +554779,COc1cc(O)c2c(=O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)c(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)oc2c1,757.21857,[M+H]+,20.0,test,COc1cc(O)c2c(=O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)c(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)oc2c1 +554780,COc1cc(O)c2c(=O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)c(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)oc2c1,757.21857,[M+H]+,60.0,test,COc1cc(O)c2c(=O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)c(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)oc2c1 +554781,COc1cc(O)c2c(=O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)c(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)oc2c1,757.21857,[M+H]+,15.0,test,COc1cc(O)c2c(=O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)c(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)oc2c1 +554782,COc1cc(O)c2c(=O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)c(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)oc2c1,757.21857,[M+H]+,20.0,test,COc1cc(O)c2c(=O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)c(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)oc2c1 +554783,COc1cc(O)c2c(=O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)c(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)oc2c1,757.21857,[M+H]+,60.0,test,COc1cc(O)c2c(=O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)c(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)oc2c1 +554784,COc1cc(O)c2c(=O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)c(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)oc2c1,757.21857,[M+H]+,20.0,test,COc1cc(O)c2c(=O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)c(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)oc2c1 +554785,COc1cc(O)c2c(=O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)c(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)oc2c1,757.21857,[M+H]+,15.0,test,COc1cc(O)c2c(=O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)c(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)oc2c1 +554786,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,757.21857,[M+H]+,20.0,test,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +554787,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,757.21857,[M+H]+,20.0,test,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +554788,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,757.21857,[M+H]+,60.0,test,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +554789,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,757.21857,[M+H]+,15.0,test,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +554790,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,757.21857,[M+H]+,20.0,test,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +554791,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,757.21857,[M+H]+,15.0,test,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +554792,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,757.21857,[M+H]+,20.0,test,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +554793,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,757.21857,[M+H]+,60.0,test,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +554794,O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1)[C@H]1Cc2ccccc2CN1,587.29068,[M-H]-,20.0,test,O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1)[C@H]1Cc2ccccc2CN1 +554795,O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1)[C@H]1Cc2ccccc2CN1,587.29068,[M-H]-,20.0,test,O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1)[C@H]1Cc2ccccc2CN1 +554796,O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1)[C@H]1Cc2ccccc2CN1,587.29068,[M-H]-,60.0,test,O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1)[C@H]1Cc2ccccc2CN1 +554797,O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1)[C@H]1Cc2ccccc2CN1,587.29068,[M-H]-,20.0,test,O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1)[C@H]1Cc2ccccc2CN1 +554798,O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1)[C@H]1Cc2ccccc2CN1,587.29068,[M-H]-,45.0,test,O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1)[C@H]1Cc2ccccc2CN1 +554799,O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1)[C@H]1Cc2ccccc2CN1,633.29615,[M+FA]-,20.0,test,O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1)[C@H]1Cc2ccccc2CN1 +554800,O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1)[C@H]1Cc2ccccc2CN1,633.29615,[M+FA]-,20.0,test,O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1)[C@H]1Cc2ccccc2CN1 +554801,O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1)[C@H]1Cc2ccccc2CN1,633.29615,[M+FA]-,60.0,test,O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1)[C@H]1Cc2ccccc2CN1 +554802,O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1)[C@H]1Cc2ccccc2CN1,633.29615,[M+FA]-,15.0,test,O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1)[C@H]1Cc2ccccc2CN1 +554803,O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1)[C@H]1Cc2ccccc2CN1,633.29615,[M+FA]-,20.0,test,O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1)[C@H]1Cc2ccccc2CN1 +554804,O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1)[C@H]1Cc2ccccc2CN1,589.30523,[M+H]+,20.0,test,O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1)[C@H]1Cc2ccccc2CN1 +554805,O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1)[C@H]1Cc2ccccc2CN1,589.30523,[M+H]+,20.0,test,O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1)[C@H]1Cc2ccccc2CN1 +554806,O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1)[C@H]1Cc2ccccc2CN1,589.30523,[M+H]+,60.0,test,O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1)[C@H]1Cc2ccccc2CN1 +554807,O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1)[C@H]1Cc2ccccc2CN1,589.30523,[M+H]+,30.0,test,O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1)[C@H]1Cc2ccccc2CN1 +554808,O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1)[C@H]1Cc2ccccc2CN1,589.30523,[M+H]+,20.0,test,O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1)[C@H]1Cc2ccccc2CN1 +554809,O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1)[C@H]1Cc2ccccc2CN1,589.30523,[M+H]+,60.0,test,O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1)[C@H]1Cc2ccccc2CN1 +554810,O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1)[C@H]1Cc2ccccc2CN1,589.30523,[M+H]+,30.0,test,O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1)[C@H]1Cc2ccccc2CN1 +554811,O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1)[C@H]1Cc2ccccc2CN1,589.30523,[M+H]+,20.0,test,O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1)[C@H]1Cc2ccccc2CN1 +554812,NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](N)Cc1ccc(F)cc1,693.32783,[M-H]-,20.0,test,NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](N)Cc1ccc(F)cc1 +554813,NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](N)Cc1ccc(F)cc1,693.32783,[M-H]-,20.0,test,NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](N)Cc1ccc(F)cc1 +554814,NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](N)Cc1ccc(F)cc1,693.32783,[M-H]-,60.0,test,NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](N)Cc1ccc(F)cc1 +554815,NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](N)Cc1ccc(F)cc1,693.32783,[M-H]-,30.0,test,NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](N)Cc1ccc(F)cc1 +554816,NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](N)Cc1ccc(F)cc1,693.32783,[M-H]-,20.0,test,NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](N)Cc1ccc(F)cc1 +554817,NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](N)Cc1ccc(F)cc1,739.33331,[M+FA]-,20.0,test,NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](N)Cc1ccc(F)cc1 +554818,NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](N)Cc1ccc(F)cc1,739.33331,[M+FA]-,20.0,test,NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](N)Cc1ccc(F)cc1 +554819,NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](N)Cc1ccc(F)cc1,739.33331,[M+FA]-,60.0,test,NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](N)Cc1ccc(F)cc1 +554820,NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](N)Cc1ccc(F)cc1,739.33331,[M+FA]-,15.0,test,NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](N)Cc1ccc(F)cc1 +554821,NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](N)Cc1ccc(F)cc1,739.33331,[M+FA]-,20.0,test,NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](N)Cc1ccc(F)cc1 +554822,NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](N)Cc1ccc(F)cc1,695.34238,[M+H]+,20.0,test,NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](N)Cc1ccc(F)cc1 +554823,NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](N)Cc1ccc(F)cc1,695.34238,[M+H]+,20.0,test,NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](N)Cc1ccc(F)cc1 +554824,NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](N)Cc1ccc(F)cc1,695.34238,[M+H]+,60.0,test,NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](N)Cc1ccc(F)cc1 +554825,NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](N)Cc1ccc(F)cc1,695.34238,[M+H]+,45.0,test,NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](N)Cc1ccc(F)cc1 +554826,CCCC(=O)OC[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2c1cc(C)c(C)c2)OC(=O)CCC,655.29847,[M-H]-,20.0,test,CCCC(=O)OC[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C)cc21)OC(=O)CCC +554827,CCCC(=O)OC[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2c1cc(C)c(C)c2)OC(=O)CCC,655.29847,[M-H]-,20.0,test,CCCC(=O)OC[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C)cc21)OC(=O)CCC +554828,CCCC(=O)OC[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2c1cc(C)c(C)c2)OC(=O)CCC,655.29847,[M-H]-,60.0,test,CCCC(=O)OC[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C)cc21)OC(=O)CCC +554829,CCCC(=O)OC[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2c1cc(C)c(C)c2)OC(=O)CCC,655.29847,[M-H]-,30.0,test,CCCC(=O)OC[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C)cc21)OC(=O)CCC +554830,CCCC(=O)OC[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2c1cc(C)c(C)c2)OC(=O)CCC,655.29847,[M-H]-,20.0,test,CCCC(=O)OC[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C)cc21)OC(=O)CCC +554831,CCCC(=O)OC[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2c1cc(C)c(C)c2)OC(=O)CCC,655.29847,[M-H]-,60.0,test,CCCC(=O)OC[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C)cc21)OC(=O)CCC +554832,CCCC(=O)OC[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2c1cc(C)c(C)c2)OC(=O)CCC,655.29847,[M-H]-,30.0,test,CCCC(=O)OC[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C)cc21)OC(=O)CCC +554833,CCCC(=O)OC[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2c1cc(C)c(C)c2)OC(=O)CCC,655.29847,[M-H]-,20.0,test,CCCC(=O)OC[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C)cc21)OC(=O)CCC +554834,CCCC(=O)OC[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2c1cc(C)c(C)c2)OC(=O)CCC,657.31302,[M+H]+,20.0,test,CCCC(=O)OC[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C)cc21)OC(=O)CCC +554835,CCCC(=O)OC[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2c1cc(C)c(C)c2)OC(=O)CCC,657.31302,[M+H]+,20.0,test,CCCC(=O)OC[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C)cc21)OC(=O)CCC +554836,CCCC(=O)OC[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2c1cc(C)c(C)c2)OC(=O)CCC,657.31302,[M+H]+,60.0,test,CCCC(=O)OC[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C)cc21)OC(=O)CCC +554837,CCCC(=O)OC[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2c1cc(C)c(C)c2)OC(=O)CCC,657.31302,[M+H]+,30.0,test,CCCC(=O)OC[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C)cc21)OC(=O)CCC +554838,CCCC(=O)OC[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2c1cc(C)c(C)c2)OC(=O)CCC,657.31302,[M+H]+,20.0,test,CCCC(=O)OC[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C)cc21)OC(=O)CCC +554839,CCCC(=O)OC[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2c1cc(C)c(C)c2)OC(=O)CCC,655.29847,[M-H]-,20.0,test,CCCC(=O)OC[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C)cc21)OC(=O)CCC +554840,CCCC(=O)OC[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2c1cc(C)c(C)c2)OC(=O)CCC,655.29847,[M-H]-,20.0,test,CCCC(=O)OC[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C)cc21)OC(=O)CCC +554841,CCCC(=O)OC[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2c1cc(C)c(C)c2)OC(=O)CCC,655.29847,[M-H]-,60.0,test,CCCC(=O)OC[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C)cc21)OC(=O)CCC +554842,CCCC(=O)OC[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2c1cc(C)c(C)c2)OC(=O)CCC,655.29847,[M-H]-,30.0,test,CCCC(=O)OC[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C)cc21)OC(=O)CCC +554843,CCCC(=O)OC[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2c1cc(C)c(C)c2)OC(=O)CCC,655.29847,[M-H]-,20.0,test,CCCC(=O)OC[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C)cc21)OC(=O)CCC +554844,CCCC(=O)OC[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2c1cc(C)c(C)c2)OC(=O)CCC,655.29847,[M-H]-,60.0,test,CCCC(=O)OC[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C)cc21)OC(=O)CCC +554845,CCCC(=O)OC[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2c1cc(C)c(C)c2)OC(=O)CCC,655.29847,[M-H]-,30.0,test,CCCC(=O)OC[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C)cc21)OC(=O)CCC +554846,CCCC(=O)OC[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2c1cc(C)c(C)c2)OC(=O)CCC,655.29847,[M-H]-,20.0,test,CCCC(=O)OC[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C)cc21)OC(=O)CCC +554847,CCCC(=O)OC[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2c1cc(C)c(C)c2)OC(=O)CCC,691.27514,[M+Cl]-,20.0,test,CCCC(=O)OC[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C)cc21)OC(=O)CCC +554848,CCCC(=O)OC[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2c1cc(C)c(C)c2)OC(=O)CCC,691.27514,[M+Cl]-,20.0,test,CCCC(=O)OC[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C)cc21)OC(=O)CCC +554849,CCCC(=O)OC[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2c1cc(C)c(C)c2)OC(=O)CCC,691.27514,[M+Cl]-,60.0,test,CCCC(=O)OC[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C)cc21)OC(=O)CCC +554850,CCCC(=O)OC[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2c1cc(C)c(C)c2)OC(=O)CCC,691.27514,[M+Cl]-,15.0,test,CCCC(=O)OC[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C)cc21)OC(=O)CCC +554851,CCCC(=O)OC[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2c1cc(C)c(C)c2)OC(=O)CCC,691.27514,[M+Cl]-,20.0,test,CCCC(=O)OC[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C)cc21)OC(=O)CCC +554852,CCCC(=O)OC[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2c1cc(C)c(C)c2)OC(=O)CCC,657.31302,[M+H]+,20.0,test,CCCC(=O)OC[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C)cc21)OC(=O)CCC +554853,CCCC(=O)OC[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2c1cc(C)c(C)c2)OC(=O)CCC,657.31302,[M+H]+,20.0,test,CCCC(=O)OC[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C)cc21)OC(=O)CCC +554854,CCCC(=O)OC[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2c1cc(C)c(C)c2)OC(=O)CCC,657.31302,[M+H]+,15.0,test,CCCC(=O)OC[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C)cc21)OC(=O)CCC +554855,CCCC(=O)OC[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2c1cc(C)c(C)c2)OC(=O)CCC,657.31302,[M+H]+,60.0,test,CCCC(=O)OC[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C)cc21)OC(=O)CCC +554856,CCCC(=O)OC[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2c1cc(C)c(C)c2)OC(=O)CCC,657.31302,[M+H]+,30.0,test,CCCC(=O)OC[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C)cc21)OC(=O)CCC +554857,CCCC(=O)OC[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2c1cc(C)c(C)c2)OC(=O)CCC,657.31302,[M+H]+,20.0,test,CCCC(=O)OC[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C)cc21)OC(=O)CCC +554858,CCCC(=O)OC[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2c1cc(C)c(C)c2)OC(=O)CCC,657.31302,[M+H]+,60.0,test,CCCC(=O)OC[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C)cc21)OC(=O)CCC +554859,CCCC(=O)OC[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2c1cc(C)c(C)c2)OC(=O)CCC,657.31302,[M+H]+,20.0,test,CCCC(=O)OC[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C)cc21)OC(=O)CCC +554860,CCCC(=O)OC[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C)cc21)OC(=O)CCC,655.29847,[M-H]-,20.0,test,CCCC(=O)OC[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C)cc21)OC(=O)CCC +554861,CCCC(=O)OC[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C)cc21)OC(=O)CCC,655.29847,[M-H]-,20.0,test,CCCC(=O)OC[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C)cc21)OC(=O)CCC +554862,CCCC(=O)OC[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C)cc21)OC(=O)CCC,655.29847,[M-H]-,60.0,test,CCCC(=O)OC[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C)cc21)OC(=O)CCC +554863,CCCC(=O)OC[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C)cc21)OC(=O)CCC,655.29847,[M-H]-,30.0,test,CCCC(=O)OC[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C)cc21)OC(=O)CCC +554864,CCCC(=O)OC[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C)cc21)OC(=O)CCC,655.29847,[M-H]-,20.0,test,CCCC(=O)OC[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C)cc21)OC(=O)CCC +554865,CCCC(=O)OC[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C)cc21)OC(=O)CCC,655.29847,[M-H]-,30.0,test,CCCC(=O)OC[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C)cc21)OC(=O)CCC +554866,CCCC(=O)OC[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C)cc21)OC(=O)CCC,655.29847,[M-H]-,60.0,test,CCCC(=O)OC[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C)cc21)OC(=O)CCC +554867,CCCC(=O)OC[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C)cc21)OC(=O)CCC,655.29847,[M-H]-,20.0,test,CCCC(=O)OC[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C)cc21)OC(=O)CCC +554868,CCCC(=O)OC[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C)cc21)OC(=O)CCC,691.27514,[M+Cl]-,20.0,test,CCCC(=O)OC[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C)cc21)OC(=O)CCC +554869,CCCC(=O)OC[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C)cc21)OC(=O)CCC,691.27514,[M+Cl]-,20.0,test,CCCC(=O)OC[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C)cc21)OC(=O)CCC +554870,CCCC(=O)OC[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C)cc21)OC(=O)CCC,691.27514,[M+Cl]-,60.0,test,CCCC(=O)OC[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C)cc21)OC(=O)CCC +554871,CCCC(=O)OC[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C)cc21)OC(=O)CCC,691.27514,[M+Cl]-,15.0,test,CCCC(=O)OC[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C)cc21)OC(=O)CCC +554872,CCCC(=O)OC[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C)cc21)OC(=O)CCC,691.27514,[M+Cl]-,20.0,test,CCCC(=O)OC[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C)cc21)OC(=O)CCC +554873,CCCC(=O)OC[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C)cc21)OC(=O)CCC,657.31302,[M+H]+,20.0,test,CCCC(=O)OC[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C)cc21)OC(=O)CCC +554874,CCCC(=O)OC[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C)cc21)OC(=O)CCC,657.31302,[M+H]+,20.0,test,CCCC(=O)OC[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C)cc21)OC(=O)CCC +554875,CCCC(=O)OC[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C)cc21)OC(=O)CCC,657.31302,[M+H]+,60.0,test,CCCC(=O)OC[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C)cc21)OC(=O)CCC +554876,CCCC(=O)OC[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C)cc21)OC(=O)CCC,657.31302,[M+H]+,30.0,test,CCCC(=O)OC[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C)cc21)OC(=O)CCC +554877,CCCC(=O)OC[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C)cc21)OC(=O)CCC,657.31302,[M+H]+,20.0,test,CCCC(=O)OC[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C)cc21)OC(=O)CCC +554878,CCCC(=O)OC[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C)cc21)OC(=O)CCC,657.31302,[M+H]+,60.0,test,CCCC(=O)OC[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C)cc21)OC(=O)CCC +554879,CCCC(=O)OC[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C)cc21)OC(=O)CCC,657.31302,[M+H]+,30.0,test,CCCC(=O)OC[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C)cc21)OC(=O)CCC +554880,CCCC(=O)OC[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C)cc21)OC(=O)CCC,657.31302,[M+H]+,20.0,test,CCCC(=O)OC[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C)cc21)OC(=O)CCC +554881,CCCC(=O)OC[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C)cc21)OC(=O)CCC,679.29496,[M+Na]+,20.0,test,CCCC(=O)OC[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C)cc21)OC(=O)CCC +554882,CCCC(=O)OC[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C)cc21)OC(=O)CCC,679.29496,[M+Na]+,20.0,test,CCCC(=O)OC[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C)cc21)OC(=O)CCC +554883,CCCC(=O)OC[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C)cc21)OC(=O)CCC,679.29496,[M+Na]+,45.0,test,CCCC(=O)OC[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C)cc21)OC(=O)CCC +554884,CCCC(=O)OC[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C)cc21)OC(=O)CCC,679.29496,[M+Na]+,60.0,test,CCCC(=O)OC[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C)cc21)OC(=O)CCC +554885,CCCC(=O)OC[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C)cc21)OC(=O)CCC,679.29496,[M+Na]+,20.0,test,CCCC(=O)OC[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C)cc21)OC(=O)CCC +554886,CC(=O)O[C@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@@]4(C)C=CC(=O)[C@@H](C)[C@@H]4[C@H](OC(C)=O)C(=O)[C@@]32C)/C1=C(\CCC=C(C)C)C(=O)O,567.29634,[M-H]-,20.0,test,CC(=O)O[C@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@@]4(C)C=CC(=O)[C@@H](C)[C@@H]4[C@H](OC(C)=O)C(=O)[C@@]32C)/C1=C(\CCC=C(C)C)C(=O)O +554887,CC(=O)O[C@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@@]4(C)C=CC(=O)[C@@H](C)[C@@H]4[C@H](OC(C)=O)C(=O)[C@@]32C)/C1=C(\CCC=C(C)C)C(=O)O,567.29634,[M-H]-,20.0,test,CC(=O)O[C@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@@]4(C)C=CC(=O)[C@@H](C)[C@@H]4[C@H](OC(C)=O)C(=O)[C@@]32C)/C1=C(\CCC=C(C)C)C(=O)O +554888,CC(=O)O[C@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@@]4(C)C=CC(=O)[C@@H](C)[C@@H]4[C@H](OC(C)=O)C(=O)[C@@]32C)/C1=C(\CCC=C(C)C)C(=O)O,567.29634,[M-H]-,60.0,test,CC(=O)O[C@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@@]4(C)C=CC(=O)[C@@H](C)[C@@H]4[C@H](OC(C)=O)C(=O)[C@@]32C)/C1=C(\CCC=C(C)C)C(=O)O +554889,CC(=O)O[C@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@@]4(C)C=CC(=O)[C@@H](C)[C@@H]4[C@H](OC(C)=O)C(=O)[C@@]32C)/C1=C(\CCC=C(C)C)C(=O)O,567.29634,[M-H]-,30.0,test,CC(=O)O[C@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@@]4(C)C=CC(=O)[C@@H](C)[C@@H]4[C@H](OC(C)=O)C(=O)[C@@]32C)/C1=C(\CCC=C(C)C)C(=O)O +554890,CC(=O)O[C@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@@]4(C)C=CC(=O)[C@@H](C)[C@@H]4[C@H](OC(C)=O)C(=O)[C@@]32C)/C1=C(\CCC=C(C)C)C(=O)O,567.29634,[M-H]-,20.0,test,CC(=O)O[C@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@@]4(C)C=CC(=O)[C@@H](C)[C@@H]4[C@H](OC(C)=O)C(=O)[C@@]32C)/C1=C(\CCC=C(C)C)C(=O)O +554891,CC(=O)O[C@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@@]4(C)C=CC(=O)[C@@H](C)[C@@H]4[C@H](OC(C)=O)C(=O)[C@@]32C)/C1=C(\CCC=C(C)C)C(=O)O,567.29634,[M-H]-,60.0,test,CC(=O)O[C@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@@]4(C)C=CC(=O)[C@@H](C)[C@@H]4[C@H](OC(C)=O)C(=O)[C@@]32C)/C1=C(\CCC=C(C)C)C(=O)O +554892,CC(=O)O[C@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@@]4(C)C=CC(=O)[C@@H](C)[C@@H]4[C@H](OC(C)=O)C(=O)[C@@]32C)/C1=C(\CCC=C(C)C)C(=O)O,567.29634,[M-H]-,30.0,test,CC(=O)O[C@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@@]4(C)C=CC(=O)[C@@H](C)[C@@H]4[C@H](OC(C)=O)C(=O)[C@@]32C)/C1=C(\CCC=C(C)C)C(=O)O +554893,CC(=O)O[C@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@@]4(C)C=CC(=O)[C@@H](C)[C@@H]4[C@H](OC(C)=O)C(=O)[C@@]32C)/C1=C(\CCC=C(C)C)C(=O)O,567.29634,[M-H]-,20.0,test,CC(=O)O[C@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@@]4(C)C=CC(=O)[C@@H](C)[C@@H]4[C@H](OC(C)=O)C(=O)[C@@]32C)/C1=C(\CCC=C(C)C)C(=O)O +554894,CC(=O)O[C@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@@]4(C)C=CC(=O)[C@@H](C)[C@@H]4[C@H](OC(C)=O)C(=O)[C@@]32C)/C1=C(\CCC=C(C)C)C(=O)O,613.30182,[M+FA]-,20.0,test,CC(=O)O[C@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@@]4(C)C=CC(=O)[C@@H](C)[C@@H]4[C@H](OC(C)=O)C(=O)[C@@]32C)/C1=C(\CCC=C(C)C)C(=O)O +554895,CC(=O)O[C@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@@]4(C)C=CC(=O)[C@@H](C)[C@@H]4[C@H](OC(C)=O)C(=O)[C@@]32C)/C1=C(\CCC=C(C)C)C(=O)O,613.30182,[M+FA]-,20.0,test,CC(=O)O[C@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@@]4(C)C=CC(=O)[C@@H](C)[C@@H]4[C@H](OC(C)=O)C(=O)[C@@]32C)/C1=C(\CCC=C(C)C)C(=O)O +554896,CC(=O)O[C@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@@]4(C)C=CC(=O)[C@@H](C)[C@@H]4[C@H](OC(C)=O)C(=O)[C@@]32C)/C1=C(\CCC=C(C)C)C(=O)O,613.30182,[M+FA]-,15.0,test,CC(=O)O[C@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@@]4(C)C=CC(=O)[C@@H](C)[C@@H]4[C@H](OC(C)=O)C(=O)[C@@]32C)/C1=C(\CCC=C(C)C)C(=O)O +554897,CC(=O)O[C@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@@]4(C)C=CC(=O)[C@@H](C)[C@@H]4[C@H](OC(C)=O)C(=O)[C@@]32C)/C1=C(\CCC=C(C)C)C(=O)O,613.30182,[M+FA]-,60.0,test,CC(=O)O[C@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@@]4(C)C=CC(=O)[C@@H](C)[C@@H]4[C@H](OC(C)=O)C(=O)[C@@]32C)/C1=C(\CCC=C(C)C)C(=O)O +554898,CC(=O)O[C@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@@]4(C)C=CC(=O)[C@@H](C)[C@@H]4[C@H](OC(C)=O)C(=O)[C@@]32C)/C1=C(\CCC=C(C)C)C(=O)O,613.30182,[M+FA]-,20.0,test,CC(=O)O[C@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@@]4(C)C=CC(=O)[C@@H](C)[C@@H]4[C@H](OC(C)=O)C(=O)[C@@]32C)/C1=C(\CCC=C(C)C)C(=O)O +554899,CCNC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2,563.34905,[M+FA]-,20.0,test,CCNC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2 +554900,CCNC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2,563.34905,[M+FA]-,20.0,test,CCNC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2 +554901,CCNC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2,563.34905,[M+FA]-,60.0,test,CCNC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2 +554902,CCNC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2,563.34905,[M+FA]-,15.0,test,CCNC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2 +554903,CCNC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2,563.34905,[M+FA]-,20.0,test,CCNC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2 +554904,CCNC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2,563.34905,[M+FA]-,60.0,test,CCNC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2 +554905,CCNC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2,563.34905,[M+FA]-,15.0,test,CCNC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2 +554906,CCNC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2,563.34905,[M+FA]-,20.0,test,CCNC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2 +554907,CCNC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2,519.35812,[M+H]+,20.0,test,CCNC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2 +554908,CCNC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2,519.35812,[M+H]+,20.0,test,CCNC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2 +554909,CCNC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2,519.35812,[M+H]+,60.0,test,CCNC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2 +554910,CCNC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2,519.35812,[M+H]+,30.0,test,CCNC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2 +554911,CCNC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2,519.35812,[M+H]+,20.0,test,CCNC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2 +554912,CCNC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2,519.35812,[M+H]+,60.0,test,CCNC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2 +554913,CCNC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2,519.35812,[M+H]+,30.0,test,CCNC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2 +554914,CCNC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2,519.35812,[M+H]+,20.0,test,CCNC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2 +554915,CCNC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2,536.38467,[M+NH4]+,20.0,test,CCNC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2 +554916,CCNC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2,536.38467,[M+NH4]+,20.0,test,CCNC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2 +554917,CCNC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2,536.38467,[M+NH4]+,60.0,test,CCNC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2 +554918,CCNC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2,536.38467,[M+NH4]+,20.0,test,CCNC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2 +554919,C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C,623.38007,[M+FA]-,20.0,test,C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C +554920,C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C,623.38007,[M+FA]-,60.0,test,C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C +554921,C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C,623.38007,[M+FA]-,30.0,test,C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C +554922,C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C,623.38007,[M+FA]-,20.0,test,C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C +554923,C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C,579.38915,[M+H]+,20.0,test,C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C +554924,C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C,579.38915,[M+H]+,20.0,test,C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C +554925,C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C,579.38915,[M+H]+,60.0,test,C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C +554926,C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C,579.38915,[M+H]+,30.0,test,C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C +554927,C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C,579.38915,[M+H]+,20.0,test,C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C +554928,CC(C)[C@H]1C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N1C,640.41676,[M+H]+,20.0,test,CC(C)[C@H]1C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N1C +554929,CC(C)[C@H]1C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N1C,640.41676,[M+H]+,20.0,test,CC(C)[C@H]1C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N1C +554930,CC(C)[C@H]1C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N1C,640.41676,[M+H]+,60.0,test,CC(C)[C@H]1C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N1C +554931,CC(C)[C@H]1C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N1C,640.41676,[M+H]+,30.0,test,CC(C)[C@H]1C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N1C +554932,CC(C)[C@H]1C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N1C,640.41676,[M+H]+,20.0,test,CC(C)[C@H]1C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N1C +554933,CC(C)[C@H]1C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N1C,640.41676,[M+H]+,60.0,test,CC(C)[C@H]1C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N1C +554934,CC(C)[C@H]1C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N1C,640.41676,[M+H]+,30.0,test,CC(C)[C@H]1C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N1C +554935,CC(C)[C@H]1C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N1C,640.41676,[M+H]+,20.0,test,CC(C)[C@H]1C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N1C +554936,CC(C)[C@H]1C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N1C,657.4433,[M+NH4]+,20.0,test,CC(C)[C@H]1C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N1C +554937,CC(C)[C@H]1C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N1C,657.4433,[M+NH4]+,20.0,test,CC(C)[C@H]1C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N1C +554938,CC(C)[C@H]1C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N1C,657.4433,[M+NH4]+,60.0,test,CC(C)[C@H]1C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N1C +554939,CC(C)[C@H]1C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N1C,657.4433,[M+NH4]+,15.0,test,CC(C)[C@H]1C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N1C +554940,CC(C)[C@H]1C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N1C,657.4433,[M+NH4]+,20.0,test,CC(C)[C@H]1C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N1C +554941,CC(C)[C@H]1C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N1C,657.4433,[M+NH4]+,60.0,test,CC(C)[C@H]1C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N1C +554942,CC(C)[C@H]1C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N1C,657.4433,[M+NH4]+,15.0,test,CC(C)[C@H]1C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N1C +554943,CC(C)[C@H]1C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N1C,657.4433,[M+NH4]+,20.0,test,CC(C)[C@H]1C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N1C +554944,CC(C)[C@H]1C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N1C,662.3987,[M+Na]+,20.0,test,CC(C)[C@H]1C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N1C +554945,CC(C)[C@H]1C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N1C,662.3987,[M+Na]+,20.0,test,CC(C)[C@H]1C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N1C +554946,CC(C)[C@H]1C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N1C,662.3987,[M+Na]+,60.0,test,CC(C)[C@H]1C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N1C +554947,CC(C)[C@H]1C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N1C,662.3987,[M+Na]+,20.0,test,CC(C)[C@H]1C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N1C +554948,CC(C)[C@H]1C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N1C,662.3987,[M+Na]+,60.0,test,CC(C)[C@H]1C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N1C +554949,CC(C)[C@H]1C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N1C,662.3987,[M+Na]+,20.0,test,CC(C)[C@H]1C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N1C +554950,O=C(O[C@@H]1O[C@H](CO)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1,787.09995,[M-H]-,20.0,test,O=C(O[C@@H]1O[C@H](CO)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1 +554951,O=C(O[C@@H]1O[C@H](CO)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1,787.09995,[M-H]-,20.0,test,O=C(O[C@@H]1O[C@H](CO)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1 +554952,O=C(O[C@@H]1O[C@H](CO)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1,787.09995,[M-H]-,60.0,test,O=C(O[C@@H]1O[C@H](CO)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1 +554953,O=C(O[C@@H]1O[C@H](CO)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1,787.09995,[M-H]-,30.0,test,O=C(O[C@@H]1O[C@H](CO)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1 +554954,O=C(O[C@@H]1O[C@H](CO)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1,787.09995,[M-H]-,20.0,test,O=C(O[C@@H]1O[C@H](CO)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1 +554955,O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1,787.09995,[M-H]-,20.0,test,O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1 +554956,O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1,787.09995,[M-H]-,20.0,test,O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1 +554957,O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1,787.09995,[M-H]-,60.0,test,O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1 +554958,O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1,787.09995,[M-H]-,30.0,test,O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1 +554959,O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1O)c1cc(O)c(O)c(O)c1,787.09995,[M-H]-,20.0,test,O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1O)c1cc(O)c(O)c(O)c1 +554960,O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1O)c1cc(O)c(O)c(O)c1,787.09995,[M-H]-,20.0,test,O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1O)c1cc(O)c(O)c(O)c1 +554961,O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1O)c1cc(O)c(O)c(O)c1,787.09995,[M-H]-,60.0,test,O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1O)c1cc(O)c(O)c(O)c1 +554962,O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1O)c1cc(O)c(O)c(O)c1,787.09995,[M-H]-,30.0,test,O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1O)c1cc(O)c(O)c(O)c1 +554963,O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1O)c1cc(O)c(O)c(O)c1,787.09995,[M-H]-,20.0,test,O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1O)c1cc(O)c(O)c(O)c1 +554964,O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1,787.09995,[M-H]-,20.0,test,O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1 +554965,O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1,787.09995,[M-H]-,20.0,test,O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1 +554966,O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1,787.09995,[M-H]-,30.0,test,O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1 +554967,O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1,787.09995,[M-H]-,60.0,test,O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1 +554968,O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1,787.09995,[M-H]-,20.0,test,O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1 +554969,O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1,787.09995,[M-H]-,45.0,test,O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1 +554970,O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1,787.09995,[M-H]-,60.0,test,O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1 +554971,O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1,787.09995,[M-H]-,20.0,test,O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1 +554972,O=C(O[C@@H]1O[C@H](CO)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1,806.14105,[M+NH4]+,20.0,test,O=C(O[C@@H]1O[C@H](CO)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1 +554973,O=C(O[C@@H]1O[C@H](CO)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1,806.14105,[M+NH4]+,20.0,test,O=C(O[C@@H]1O[C@H](CO)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1 +554974,O=C(O[C@@H]1O[C@H](CO)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1,806.14105,[M+NH4]+,60.0,test,O=C(O[C@@H]1O[C@H](CO)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1 +554975,O=C(O[C@@H]1O[C@H](CO)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1,806.14105,[M+NH4]+,15.0,test,O=C(O[C@@H]1O[C@H](CO)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1 +554976,O=C(O[C@@H]1O[C@H](CO)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1,806.14105,[M+NH4]+,20.0,test,O=C(O[C@@H]1O[C@H](CO)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1 +554977,O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1,806.14105,[M+NH4]+,20.0,test,O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1 +554978,O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1,806.14105,[M+NH4]+,20.0,test,O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1 +554979,O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1,806.14105,[M+NH4]+,60.0,test,O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1 +554980,O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1,806.14105,[M+NH4]+,15.0,test,O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1 +554981,O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1,806.14105,[M+NH4]+,20.0,test,O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1 +554982,O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1,806.14105,[M+NH4]+,20.0,test,O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1 +554983,O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1,806.14105,[M+NH4]+,20.0,test,O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1 +554984,O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1,806.14105,[M+NH4]+,60.0,test,O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1 +554985,O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1,806.14105,[M+NH4]+,15.0,test,O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1 +554986,O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1,806.14105,[M+NH4]+,20.0,test,O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1 +554987,O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1O)c1cc(O)c(O)c(O)c1,806.14105,[M+NH4]+,20.0,test,O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1O)c1cc(O)c(O)c(O)c1 +554988,O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1O)c1cc(O)c(O)c(O)c1,806.14105,[M+NH4]+,20.0,test,O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1O)c1cc(O)c(O)c(O)c1 +554989,O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1O)c1cc(O)c(O)c(O)c1,806.14105,[M+NH4]+,60.0,test,O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1O)c1cc(O)c(O)c(O)c1 +554990,O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1O)c1cc(O)c(O)c(O)c1,806.14105,[M+NH4]+,15.0,test,O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1O)c1cc(O)c(O)c(O)c1 +554991,O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1O)c1cc(O)c(O)c(O)c1,806.14105,[M+NH4]+,20.0,test,O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1O)c1cc(O)c(O)c(O)c1 +554992,C=Cc1c(C)c2cc3nc(c(CC(=O)O)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4C(=O)O)[C@@H](CCC(=O)O)[C@@H]3C,595.25621,[M-H]-,20.0,test,C=Cc1c(C)c2cc3nc(c(CC(=O)O)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4C(=O)O)[C@@H](CCC(=O)O)[C@@H]3C +554993,C=Cc1c(C)c2cc3nc(c(CC(=O)O)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4C(=O)O)[C@@H](CCC(=O)O)[C@@H]3C,595.25621,[M-H]-,20.0,test,C=Cc1c(C)c2cc3nc(c(CC(=O)O)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4C(=O)O)[C@@H](CCC(=O)O)[C@@H]3C +554994,C=Cc1c(C)c2cc3nc(c(CC(=O)O)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4C(=O)O)[C@@H](CCC(=O)O)[C@@H]3C,595.25621,[M-H]-,60.0,test,C=Cc1c(C)c2cc3nc(c(CC(=O)O)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4C(=O)O)[C@@H](CCC(=O)O)[C@@H]3C +554995,C=Cc1c(C)c2cc3nc(c(CC(=O)O)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4C(=O)O)[C@@H](CCC(=O)O)[C@@H]3C,595.25621,[M-H]-,15.0,test,C=Cc1c(C)c2cc3nc(c(CC(=O)O)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4C(=O)O)[C@@H](CCC(=O)O)[C@@H]3C +554996,C=Cc1c(C)c2cc3nc(c(CC(=O)O)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4C(=O)O)[C@@H](CCC(=O)O)[C@@H]3C,595.25621,[M-H]-,20.0,test,C=Cc1c(C)c2cc3nc(c(CC(=O)O)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4C(=O)O)[C@@H](CCC(=O)O)[C@@H]3C +554997,C=Cc1c(C)c2cc3nc(c(CC(=O)O)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4C(=O)O)[C@@H](CCC(=O)O)[C@@H]3C,595.25621,[M-H]-,60.0,test,C=Cc1c(C)c2cc3nc(c(CC(=O)O)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4C(=O)O)[C@@H](CCC(=O)O)[C@@H]3C +554998,C=Cc1c(C)c2cc3nc(c(CC(=O)O)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4C(=O)O)[C@@H](CCC(=O)O)[C@@H]3C,595.25621,[M-H]-,15.0,test,C=Cc1c(C)c2cc3nc(c(CC(=O)O)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4C(=O)O)[C@@H](CCC(=O)O)[C@@H]3C +554999,C=Cc1c(C)c2cc3nc(c(CC(=O)O)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4C(=O)O)[C@@H](CCC(=O)O)[C@@H]3C,595.25621,[M-H]-,20.0,test,C=Cc1c(C)c2cc3nc(c(CC(=O)O)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4C(=O)O)[C@@H](CCC(=O)O)[C@@H]3C +555000,C=Cc1c(C)c2cc3nc(c(CC(=O)O)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4C(=O)O)[C@@H](CCC(=O)O)[C@@H]3C,597.27076,[M+H]+,20.0,test,C=Cc1c(C)c2cc3nc(c(CC(=O)O)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4C(=O)O)[C@@H](CCC(=O)O)[C@@H]3C +555001,C=Cc1c(C)c2cc3nc(c(CC(=O)O)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4C(=O)O)[C@@H](CCC(=O)O)[C@@H]3C,597.27076,[M+H]+,20.0,test,C=Cc1c(C)c2cc3nc(c(CC(=O)O)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4C(=O)O)[C@@H](CCC(=O)O)[C@@H]3C +555002,C=Cc1c(C)c2cc3nc(c(CC(=O)O)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4C(=O)O)[C@@H](CCC(=O)O)[C@@H]3C,597.27076,[M+H]+,45.0,test,C=Cc1c(C)c2cc3nc(c(CC(=O)O)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4C(=O)O)[C@@H](CCC(=O)O)[C@@H]3C +555003,C=Cc1c(C)c2cc3nc(c(CC(=O)O)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4C(=O)O)[C@@H](CCC(=O)O)[C@@H]3C,597.27076,[M+H]+,60.0,test,C=Cc1c(C)c2cc3nc(c(CC(=O)O)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4C(=O)O)[C@@H](CCC(=O)O)[C@@H]3C +555004,C=Cc1c(C)c2cc3nc(c(CC(=O)O)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4C(=O)O)[C@@H](CCC(=O)O)[C@@H]3C,597.27076,[M+H]+,20.0,test,C=Cc1c(C)c2cc3nc(c(CC(=O)O)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4C(=O)O)[C@@H](CCC(=O)O)[C@@H]3C +555005,C=Cc1c(C)c2cc3nc(c(CC(=O)O)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4C(=O)O)[C@@H](CCC(=O)O)[C@@H]3C,597.27076,[M+H]+,45.0,test,C=Cc1c(C)c2cc3nc(c(CC(=O)O)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4C(=O)O)[C@@H](CCC(=O)O)[C@@H]3C +555006,C=Cc1c(C)c2cc3nc(c(CC(=O)O)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4C(=O)O)[C@@H](CCC(=O)O)[C@@H]3C,597.27076,[M+H]+,60.0,test,C=Cc1c(C)c2cc3nc(c(CC(=O)O)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4C(=O)O)[C@@H](CCC(=O)O)[C@@H]3C +555007,C=Cc1c(C)c2cc3nc(c(CC(=O)O)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4C(=O)O)[C@@H](CCC(=O)O)[C@@H]3C,597.27076,[M+H]+,20.0,test,C=Cc1c(C)c2cc3nc(c(CC(=O)O)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4C(=O)O)[C@@H](CCC(=O)O)[C@@H]3C +555008,Cc1cc(COc2ccccc2CN(CC[C@H](N)C(=O)O)Cc2ccccc2OCc2cccc(C)c2)ccc1,539.29043,[M+H]+,20.0,test,Cc1cccc(COc2ccccc2CN(CC[C@H](N)C(=O)O)Cc2ccccc2OCc2cccc(C)c2)c1 +555009,Cc1cc(COc2ccccc2CN(CC[C@H](N)C(=O)O)Cc2ccccc2OCc2cccc(C)c2)ccc1,539.29043,[M+H]+,20.0,test,Cc1cccc(COc2ccccc2CN(CC[C@H](N)C(=O)O)Cc2ccccc2OCc2cccc(C)c2)c1 +555010,Cc1cc(COc2ccccc2CN(CC[C@H](N)C(=O)O)Cc2ccccc2OCc2cccc(C)c2)ccc1,539.29043,[M+H]+,60.0,test,Cc1cccc(COc2ccccc2CN(CC[C@H](N)C(=O)O)Cc2ccccc2OCc2cccc(C)c2)c1 +555011,Cc1cc(COc2ccccc2CN(CC[C@H](N)C(=O)O)Cc2ccccc2OCc2cccc(C)c2)ccc1,539.29043,[M+H]+,30.0,test,Cc1cccc(COc2ccccc2CN(CC[C@H](N)C(=O)O)Cc2ccccc2OCc2cccc(C)c2)c1 +555012,Cc1cc(COc2ccccc2CN(CC[C@H](N)C(=O)O)Cc2ccccc2OCc2cccc(C)c2)ccc1,539.29043,[M+H]+,20.0,test,Cc1cccc(COc2ccccc2CN(CC[C@H](N)C(=O)O)Cc2ccccc2OCc2cccc(C)c2)c1 +555013,Cc1cc(COc2ccccc2CN(CC[C@H](N)C(=O)O)Cc2ccccc2OCc2cccc(C)c2)ccc1,539.29043,[M+H]+,60.0,test,Cc1cccc(COc2ccccc2CN(CC[C@H](N)C(=O)O)Cc2ccccc2OCc2cccc(C)c2)c1 +555014,Cc1cc(COc2ccccc2CN(CC[C@H](N)C(=O)O)Cc2ccccc2OCc2cccc(C)c2)ccc1,539.29043,[M+H]+,30.0,test,Cc1cccc(COc2ccccc2CN(CC[C@H](N)C(=O)O)Cc2ccccc2OCc2cccc(C)c2)c1 +555015,Cc1cc(COc2ccccc2CN(CC[C@H](N)C(=O)O)Cc2ccccc2OCc2cccc(C)c2)ccc1,539.29043,[M+H]+,20.0,test,Cc1cccc(COc2ccccc2CN(CC[C@H](N)C(=O)O)Cc2ccccc2OCc2cccc(C)c2)c1 +555016,Cc1cc(COc2ccccc2CN(CC[C@H](N)C(=O)O)Cc2ccccc2OCc2cccc(C)c2)ccc1,539.29043,[M+H]+,20.0,test,Cc1cccc(COc2ccccc2CN(CC[C@H](N)C(=O)O)Cc2ccccc2OCc2cccc(C)c2)c1 +555017,Cc1cc(COc2ccccc2CN(CC[C@H](N)C(=O)O)Cc2ccccc2OCc2cccc(C)c2)ccc1,539.29043,[M+H]+,20.0,test,Cc1cccc(COc2ccccc2CN(CC[C@H](N)C(=O)O)Cc2ccccc2OCc2cccc(C)c2)c1 +555018,Cc1cc(COc2ccccc2CN(CC[C@H](N)C(=O)O)Cc2ccccc2OCc2cccc(C)c2)ccc1,539.29043,[M+H]+,60.0,test,Cc1cccc(COc2ccccc2CN(CC[C@H](N)C(=O)O)Cc2ccccc2OCc2cccc(C)c2)c1 +555019,Cc1cc(COc2ccccc2CN(CC[C@H](N)C(=O)O)Cc2ccccc2OCc2cccc(C)c2)ccc1,539.29043,[M+H]+,30.0,test,Cc1cccc(COc2ccccc2CN(CC[C@H](N)C(=O)O)Cc2ccccc2OCc2cccc(C)c2)c1 +555020,Cc1cc(COc2ccccc2CN(CC[C@H](N)C(=O)O)Cc2ccccc2OCc2cccc(C)c2)ccc1,539.29043,[M+H]+,20.0,test,Cc1cccc(COc2ccccc2CN(CC[C@H](N)C(=O)O)Cc2ccccc2OCc2cccc(C)c2)c1 +555021,COC(=O)C[C@H]1C(C)(C)[C@H](OC(=O)c2ccccc2)C2CC3=C4CC(=O)O[C@@H](c5cocc5)[C@]4(C)CCC3[C@@]1(C)C2=O,575.26394,[M+H]+,20.0,test,COC(=O)C[C@H]1C(C)(C)[C@H](OC(=O)c2ccccc2)C2CC3=C4CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CCC3[C@@]1(C)C2=O +555022,COC(=O)C[C@H]1C(C)(C)[C@H](OC(=O)c2ccccc2)C2CC3=C4CC(=O)O[C@@H](c5cocc5)[C@]4(C)CCC3[C@@]1(C)C2=O,575.26394,[M+H]+,20.0,test,COC(=O)C[C@H]1C(C)(C)[C@H](OC(=O)c2ccccc2)C2CC3=C4CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CCC3[C@@]1(C)C2=O +555023,COC(=O)C[C@H]1C(C)(C)[C@H](OC(=O)c2ccccc2)C2CC3=C4CC(=O)O[C@@H](c5cocc5)[C@]4(C)CCC3[C@@]1(C)C2=O,575.26394,[M+H]+,60.0,test,COC(=O)C[C@H]1C(C)(C)[C@H](OC(=O)c2ccccc2)C2CC3=C4CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CCC3[C@@]1(C)C2=O +555024,COC(=O)C[C@H]1C(C)(C)[C@H](OC(=O)c2ccccc2)C2CC3=C4CC(=O)O[C@@H](c5cocc5)[C@]4(C)CCC3[C@@]1(C)C2=O,575.26394,[M+H]+,20.0,test,COC(=O)C[C@H]1C(C)(C)[C@H](OC(=O)c2ccccc2)C2CC3=C4CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CCC3[C@@]1(C)C2=O +555025,COC(=O)C[C@H]1C(C)(C)[C@H](OC(=O)c2ccccc2)C2CC3=C4CC(=O)O[C@@H](c5cocc5)[C@]4(C)CCC3[C@@]1(C)C2=O,575.26394,[M+H]+,45.0,test,COC(=O)C[C@H]1C(C)(C)[C@H](OC(=O)c2ccccc2)C2CC3=C4CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CCC3[C@@]1(C)C2=O +555026,COc1cc2c(c(OC)c1)c(=O)c(OCCCCN1CCN(C(=O)c3ccncc3)CC1)c(-c1cc(OC)c(OC)c(OC)c1)o2,634.27591,[M+H]+,20.0,test,COc1cc(OC)c2c(=O)c(OCCCCN3CCN(C(=O)c4ccncc4)CC3)c(-c3cc(OC)c(OC)c(OC)c3)oc2c1 +555027,COc1cc2c(c(OC)c1)c(=O)c(OCCCCN1CCN(C(=O)c3ccncc3)CC1)c(-c1cc(OC)c(OC)c(OC)c1)o2,634.27591,[M+H]+,20.0,test,COc1cc(OC)c2c(=O)c(OCCCCN3CCN(C(=O)c4ccncc4)CC3)c(-c3cc(OC)c(OC)c(OC)c3)oc2c1 +555028,COc1cc2c(c(OC)c1)c(=O)c(OCCCCN1CCN(C(=O)c3ccncc3)CC1)c(-c1cc(OC)c(OC)c(OC)c1)o2,634.27591,[M+H]+,60.0,test,COc1cc(OC)c2c(=O)c(OCCCCN3CCN(C(=O)c4ccncc4)CC3)c(-c3cc(OC)c(OC)c(OC)c3)oc2c1 +555029,COc1cc2c(c(OC)c1)c(=O)c(OCCCCN1CCN(C(=O)c3ccncc3)CC1)c(-c1cc(OC)c(OC)c(OC)c1)o2,634.27591,[M+H]+,30.0,test,COc1cc(OC)c2c(=O)c(OCCCCN3CCN(C(=O)c4ccncc4)CC3)c(-c3cc(OC)c(OC)c(OC)c3)oc2c1 +555030,COc1cc2c(c(OC)c1)c(=O)c(OCCCCN1CCN(C(=O)c3ccncc3)CC1)c(-c1cc(OC)c(OC)c(OC)c1)o2,634.27591,[M+H]+,20.0,test,COc1cc(OC)c2c(=O)c(OCCCCN3CCN(C(=O)c4ccncc4)CC3)c(-c3cc(OC)c(OC)c(OC)c3)oc2c1 +555031,COc1cc2c(c(OC)c1)c(=O)c(OCCCCN1CCN(C(=O)c3ccncc3)CC1)c(-c1cc(OC)c(OC)c(OC)c1)o2,634.27591,[M+H]+,60.0,test,COc1cc(OC)c2c(=O)c(OCCCCN3CCN(C(=O)c4ccncc4)CC3)c(-c3cc(OC)c(OC)c(OC)c3)oc2c1 +555032,COc1cc2c(c(OC)c1)c(=O)c(OCCCCN1CCN(C(=O)c3ccncc3)CC1)c(-c1cc(OC)c(OC)c(OC)c1)o2,634.27591,[M+H]+,30.0,test,COc1cc(OC)c2c(=O)c(OCCCCN3CCN(C(=O)c4ccncc4)CC3)c(-c3cc(OC)c(OC)c(OC)c3)oc2c1 +555033,COc1cc2c(c(OC)c1)c(=O)c(OCCCCN1CCN(C(=O)c3ccncc3)CC1)c(-c1cc(OC)c(OC)c(OC)c1)o2,634.27591,[M+H]+,20.0,test,COc1cc(OC)c2c(=O)c(OCCCCN3CCN(C(=O)c4ccncc4)CC3)c(-c3cc(OC)c(OC)c(OC)c3)oc2c1 +555034,CC(=O)OCOC(=O)CN(CC(=O)OCOC(C)=O)c1ccccc1OCCOc1ccccc1N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O,765.23489,[M+H]+,20.0,test,CC(=O)OCOC(=O)CN(CC(=O)OCOC(C)=O)c1ccccc1OCCOc1ccccc1N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O +555035,CC(=O)OCOC(=O)CN(CC(=O)OCOC(C)=O)c1ccccc1OCCOc1ccccc1N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O,765.23489,[M+H]+,20.0,test,CC(=O)OCOC(=O)CN(CC(=O)OCOC(C)=O)c1ccccc1OCCOc1ccccc1N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O +555036,CC(=O)OCOC(=O)CN(CC(=O)OCOC(C)=O)c1ccccc1OCCOc1ccccc1N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O,765.23489,[M+H]+,60.0,test,CC(=O)OCOC(=O)CN(CC(=O)OCOC(C)=O)c1ccccc1OCCOc1ccccc1N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O +555037,CC(=O)OCOC(=O)CN(CC(=O)OCOC(C)=O)c1ccccc1OCCOc1ccccc1N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O,765.23489,[M+H]+,30.0,test,CC(=O)OCOC(=O)CN(CC(=O)OCOC(C)=O)c1ccccc1OCCOc1ccccc1N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O +555038,CC(=O)OCOC(=O)CN(CC(=O)OCOC(C)=O)c1ccccc1OCCOc1ccccc1N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O,765.23489,[M+H]+,20.0,test,CC(=O)OCOC(=O)CN(CC(=O)OCOC(C)=O)c1ccccc1OCCOc1ccccc1N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O +555039,CC(=O)OCOC(=O)CN(CC(=O)OCOC(C)=O)c1ccccc1OCCOc1ccccc1N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O,765.23489,[M+H]+,60.0,test,CC(=O)OCOC(=O)CN(CC(=O)OCOC(C)=O)c1ccccc1OCCOc1ccccc1N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O +555040,CC(=O)OCOC(=O)CN(CC(=O)OCOC(C)=O)c1ccccc1OCCOc1ccccc1N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O,765.23489,[M+H]+,20.0,test,CC(=O)OCOC(=O)CN(CC(=O)OCOC(C)=O)c1ccccc1OCCOc1ccccc1N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O +555041,CC(=O)OCOC(=O)CN(CC(=O)OCOC(C)=O)c1ccccc1OCCOc1ccccc1N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O,782.26144,[M+NH4]+,20.0,test,CC(=O)OCOC(=O)CN(CC(=O)OCOC(C)=O)c1ccccc1OCCOc1ccccc1N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O +555042,CC(=O)OCOC(=O)CN(CC(=O)OCOC(C)=O)c1ccccc1OCCOc1ccccc1N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O,782.26144,[M+NH4]+,20.0,test,CC(=O)OCOC(=O)CN(CC(=O)OCOC(C)=O)c1ccccc1OCCOc1ccccc1N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O +555043,CC(=O)OCOC(=O)CN(CC(=O)OCOC(C)=O)c1ccccc1OCCOc1ccccc1N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O,782.26144,[M+NH4]+,60.0,test,CC(=O)OCOC(=O)CN(CC(=O)OCOC(C)=O)c1ccccc1OCCOc1ccccc1N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O +555044,CC(=O)OCOC(=O)CN(CC(=O)OCOC(C)=O)c1ccccc1OCCOc1ccccc1N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O,787.21683,[M+Na]+,20.0,test,CC(=O)OCOC(=O)CN(CC(=O)OCOC(C)=O)c1ccccc1OCCOc1ccccc1N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O +555045,CC(=O)OCOC(=O)CN(CC(=O)OCOC(C)=O)c1ccccc1OCCOc1ccccc1N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O,787.21683,[M+Na]+,20.0,test,CC(=O)OCOC(=O)CN(CC(=O)OCOC(C)=O)c1ccccc1OCCOc1ccccc1N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O +555046,CC(=O)OCOC(=O)CN(CC(=O)OCOC(C)=O)c1ccccc1OCCOc1ccccc1N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O,787.21683,[M+Na]+,60.0,test,CC(=O)OCOC(=O)CN(CC(=O)OCOC(C)=O)c1ccccc1OCCOc1ccccc1N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O +555047,CC(=O)OCOC(=O)CN(CC(=O)OCOC(C)=O)c1ccccc1OCCOc1ccccc1N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O,787.21683,[M+Na]+,60.0,test,CC(=O)OCOC(=O)CN(CC(=O)OCOC(C)=O)c1ccccc1OCCOc1ccccc1N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O +555048,CC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1c(nccc1)[C@@H](C)[C@H](C)C(=O)O[C@@H]([C@H](O)[C@@H]2OC(C)=O)[C@]4(C)O,718.23526,[M-H]-,20.0,test,CC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1[C@@H](C)[C@H](C)C(=O)O[C@@H]([C@H](O)[C@@H]2OC(C)=O)[C@]4(C)O +555049,CC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1c(nccc1)[C@@H](C)[C@H](C)C(=O)O[C@@H]([C@H](O)[C@@H]2OC(C)=O)[C@]4(C)O,718.23526,[M-H]-,20.0,test,CC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1[C@@H](C)[C@H](C)C(=O)O[C@@H]([C@H](O)[C@@H]2OC(C)=O)[C@]4(C)O +555050,CC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1c(nccc1)[C@@H](C)[C@H](C)C(=O)O[C@@H]([C@H](O)[C@@H]2OC(C)=O)[C@]4(C)O,718.23526,[M-H]-,60.0,test,CC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1[C@@H](C)[C@H](C)C(=O)O[C@@H]([C@H](O)[C@@H]2OC(C)=O)[C@]4(C)O +555051,CC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1c(nccc1)[C@@H](C)[C@H](C)C(=O)O[C@@H]([C@H](O)[C@@H]2OC(C)=O)[C@]4(C)O,718.23526,[M-H]-,30.0,test,CC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1[C@@H](C)[C@H](C)C(=O)O[C@@H]([C@H](O)[C@@H]2OC(C)=O)[C@]4(C)O +555052,CC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1c(nccc1)[C@@H](C)[C@H](C)C(=O)O[C@@H]([C@H](O)[C@@H]2OC(C)=O)[C@]4(C)O,718.23526,[M-H]-,20.0,test,CC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1[C@@H](C)[C@H](C)C(=O)O[C@@H]([C@H](O)[C@@H]2OC(C)=O)[C@]4(C)O +555053,CC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)[C@@H]3[C@@H](O)[C@@]14O[C@@]3(C)COC(=O)c1c(nccc1)[C@@H](C)[C@H](C)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@]4(C)O,718.23526,[M-H]-,20.0,test,CC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)[C@@H]3[C@@H](O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1[C@@H](C)[C@H](C)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@]4(C)O +555054,CC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)[C@@H]3[C@@H](O)[C@@]14O[C@@]3(C)COC(=O)c1c(nccc1)[C@@H](C)[C@H](C)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@]4(C)O,718.23526,[M-H]-,20.0,test,CC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)[C@@H]3[C@@H](O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1[C@@H](C)[C@H](C)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@]4(C)O +555055,CC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)[C@@H]3[C@@H](O)[C@@]14O[C@@]3(C)COC(=O)c1c(nccc1)[C@@H](C)[C@H](C)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@]4(C)O,718.23526,[M-H]-,60.0,test,CC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)[C@@H]3[C@@H](O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1[C@@H](C)[C@H](C)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@]4(C)O +555056,CC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)[C@@H]3[C@@H](O)[C@@]14O[C@@]3(C)COC(=O)c1c(nccc1)[C@@H](C)[C@H](C)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@]4(C)O,718.23526,[M-H]-,30.0,test,CC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)[C@@H]3[C@@H](O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1[C@@H](C)[C@H](C)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@]4(C)O +555057,CC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)[C@@H]3[C@@H](O)[C@@]14O[C@@]3(C)COC(=O)c1c(nccc1)[C@@H](C)[C@H](C)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@]4(C)O,718.23526,[M-H]-,20.0,test,CC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)[C@@H]3[C@@H](O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1[C@@H](C)[C@H](C)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@]4(C)O +555058,CC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1c(nccc1)[C@@H](C)[C@H](C)C(=O)O[C@@H]([C@H](O)[C@@H]2OC(C)=O)[C@]4(C)O,764.24074,[M+FA]-,20.0,test,CC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1[C@@H](C)[C@H](C)C(=O)O[C@@H]([C@H](O)[C@@H]2OC(C)=O)[C@]4(C)O +555059,CC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1c(nccc1)[C@@H](C)[C@H](C)C(=O)O[C@@H]([C@H](O)[C@@H]2OC(C)=O)[C@]4(C)O,764.24074,[M+FA]-,20.0,test,CC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1[C@@H](C)[C@H](C)C(=O)O[C@@H]([C@H](O)[C@@H]2OC(C)=O)[C@]4(C)O +555060,CC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1c(nccc1)[C@@H](C)[C@H](C)C(=O)O[C@@H]([C@H](O)[C@@H]2OC(C)=O)[C@]4(C)O,764.24074,[M+FA]-,60.0,test,CC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1[C@@H](C)[C@H](C)C(=O)O[C@@H]([C@H](O)[C@@H]2OC(C)=O)[C@]4(C)O +555061,CC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1c(nccc1)[C@@H](C)[C@H](C)C(=O)O[C@@H]([C@H](O)[C@@H]2OC(C)=O)[C@]4(C)O,764.24074,[M+FA]-,15.0,test,CC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1[C@@H](C)[C@H](C)C(=O)O[C@@H]([C@H](O)[C@@H]2OC(C)=O)[C@]4(C)O +555062,CC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1c(nccc1)[C@@H](C)[C@H](C)C(=O)O[C@@H]([C@H](O)[C@@H]2OC(C)=O)[C@]4(C)O,764.24074,[M+FA]-,20.0,test,CC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1[C@@H](C)[C@H](C)C(=O)O[C@@H]([C@H](O)[C@@H]2OC(C)=O)[C@]4(C)O +555063,CC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1c(nccc1)[C@@H](C)[C@H](C)C(=O)O[C@@H]([C@H](O)[C@@H]2OC(C)=O)[C@]4(C)O,764.24074,[M+FA]-,60.0,test,CC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1[C@@H](C)[C@H](C)C(=O)O[C@@H]([C@H](O)[C@@H]2OC(C)=O)[C@]4(C)O +555064,CC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1c(nccc1)[C@@H](C)[C@H](C)C(=O)O[C@@H]([C@H](O)[C@@H]2OC(C)=O)[C@]4(C)O,764.24074,[M+FA]-,15.0,test,CC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1[C@@H](C)[C@H](C)C(=O)O[C@@H]([C@H](O)[C@@H]2OC(C)=O)[C@]4(C)O +555065,CC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1c(nccc1)[C@@H](C)[C@H](C)C(=O)O[C@@H]([C@H](O)[C@@H]2OC(C)=O)[C@]4(C)O,764.24074,[M+FA]-,20.0,test,CC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1[C@@H](C)[C@H](C)C(=O)O[C@@H]([C@H](O)[C@@H]2OC(C)=O)[C@]4(C)O +555066,CC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)[C@@H]3[C@@H](O)[C@@]14O[C@@]3(C)COC(=O)c1c(nccc1)[C@@H](C)[C@H](C)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@]4(C)O,764.24074,[M+FA]-,20.0,test,CC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)[C@@H]3[C@@H](O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1[C@@H](C)[C@H](C)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@]4(C)O +555067,CC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)[C@@H]3[C@@H](O)[C@@]14O[C@@]3(C)COC(=O)c1c(nccc1)[C@@H](C)[C@H](C)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@]4(C)O,764.24074,[M+FA]-,20.0,test,CC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)[C@@H]3[C@@H](O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1[C@@H](C)[C@H](C)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@]4(C)O +555068,CC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)[C@@H]3[C@@H](O)[C@@]14O[C@@]3(C)COC(=O)c1c(nccc1)[C@@H](C)[C@H](C)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@]4(C)O,764.24074,[M+FA]-,60.0,test,CC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)[C@@H]3[C@@H](O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1[C@@H](C)[C@H](C)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@]4(C)O +555069,CC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)[C@@H]3[C@@H](O)[C@@]14O[C@@]3(C)COC(=O)c1c(nccc1)[C@@H](C)[C@H](C)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@]4(C)O,764.24074,[M+FA]-,15.0,test,CC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)[C@@H]3[C@@H](O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1[C@@H](C)[C@H](C)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@]4(C)O +555070,CC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)[C@@H]3[C@@H](O)[C@@]14O[C@@]3(C)COC(=O)c1c(nccc1)[C@@H](C)[C@H](C)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@]4(C)O,764.24074,[M+FA]-,20.0,test,CC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)[C@@H]3[C@@H](O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1[C@@H](C)[C@H](C)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@]4(C)O +555071,CC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)[C@@H]3[C@@H](O)[C@@]14O[C@@]3(C)COC(=O)c1c(nccc1)[C@@H](C)[C@H](C)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@]4(C)O,764.24074,[M+FA]-,60.0,test,CC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)[C@@H]3[C@@H](O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1[C@@H](C)[C@H](C)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@]4(C)O +555072,CC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)[C@@H]3[C@@H](O)[C@@]14O[C@@]3(C)COC(=O)c1c(nccc1)[C@@H](C)[C@H](C)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@]4(C)O,764.24074,[M+FA]-,15.0,test,CC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)[C@@H]3[C@@H](O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1[C@@H](C)[C@H](C)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@]4(C)O +555073,CC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)[C@@H]3[C@@H](O)[C@@]14O[C@@]3(C)COC(=O)c1c(nccc1)[C@@H](C)[C@H](C)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@]4(C)O,764.24074,[M+FA]-,20.0,test,CC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)[C@@H]3[C@@H](O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1[C@@H](C)[C@H](C)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@]4(C)O +555074,CC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1c(nccc1)[C@@H](C)[C@H](C)C(=O)O[C@@H]([C@H](O)[C@@H]2OC(C)=O)[C@]4(C)O,720.24981,[M+H]+,20.0,test,CC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1[C@@H](C)[C@H](C)C(=O)O[C@@H]([C@H](O)[C@@H]2OC(C)=O)[C@]4(C)O +555075,CC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1c(nccc1)[C@@H](C)[C@H](C)C(=O)O[C@@H]([C@H](O)[C@@H]2OC(C)=O)[C@]4(C)O,720.24981,[M+H]+,20.0,test,CC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1[C@@H](C)[C@H](C)C(=O)O[C@@H]([C@H](O)[C@@H]2OC(C)=O)[C@]4(C)O +555076,CC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1c(nccc1)[C@@H](C)[C@H](C)C(=O)O[C@@H]([C@H](O)[C@@H]2OC(C)=O)[C@]4(C)O,720.24981,[M+H]+,60.0,test,CC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1[C@@H](C)[C@H](C)C(=O)O[C@@H]([C@H](O)[C@@H]2OC(C)=O)[C@]4(C)O +555077,CC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1c(nccc1)[C@@H](C)[C@H](C)C(=O)O[C@@H]([C@H](O)[C@@H]2OC(C)=O)[C@]4(C)O,720.24981,[M+H]+,30.0,test,CC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1[C@@H](C)[C@H](C)C(=O)O[C@@H]([C@H](O)[C@@H]2OC(C)=O)[C@]4(C)O +555078,CC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1c(nccc1)[C@@H](C)[C@H](C)C(=O)O[C@@H]([C@H](O)[C@@H]2OC(C)=O)[C@]4(C)O,720.24981,[M+H]+,20.0,test,CC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1[C@@H](C)[C@H](C)C(=O)O[C@@H]([C@H](O)[C@@H]2OC(C)=O)[C@]4(C)O +555079,CC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1c(nccc1)[C@@H](C)[C@H](C)C(=O)O[C@@H]([C@H](O)[C@@H]2OC(C)=O)[C@]4(C)O,720.24981,[M+H]+,60.0,test,CC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1[C@@H](C)[C@H](C)C(=O)O[C@@H]([C@H](O)[C@@H]2OC(C)=O)[C@]4(C)O +555080,CC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1c(nccc1)[C@@H](C)[C@H](C)C(=O)O[C@@H]([C@H](O)[C@@H]2OC(C)=O)[C@]4(C)O,720.24981,[M+H]+,30.0,test,CC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1[C@@H](C)[C@H](C)C(=O)O[C@@H]([C@H](O)[C@@H]2OC(C)=O)[C@]4(C)O +555081,CC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1c(nccc1)[C@@H](C)[C@H](C)C(=O)O[C@@H]([C@H](O)[C@@H]2OC(C)=O)[C@]4(C)O,720.24981,[M+H]+,20.0,test,CC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1[C@@H](C)[C@H](C)C(=O)O[C@@H]([C@H](O)[C@@H]2OC(C)=O)[C@]4(C)O +555082,CC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)[C@@H]3[C@@H](O)[C@@]14O[C@@]3(C)COC(=O)c1c(nccc1)[C@@H](C)[C@H](C)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@]4(C)O,720.24981,[M+H]+,20.0,test,CC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)[C@@H]3[C@@H](O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1[C@@H](C)[C@H](C)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@]4(C)O +555083,CC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)[C@@H]3[C@@H](O)[C@@]14O[C@@]3(C)COC(=O)c1c(nccc1)[C@@H](C)[C@H](C)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@]4(C)O,720.24981,[M+H]+,20.0,test,CC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)[C@@H]3[C@@H](O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1[C@@H](C)[C@H](C)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@]4(C)O +555084,CC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)[C@@H]3[C@@H](O)[C@@]14O[C@@]3(C)COC(=O)c1c(nccc1)[C@@H](C)[C@H](C)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@]4(C)O,720.24981,[M+H]+,60.0,test,CC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)[C@@H]3[C@@H](O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1[C@@H](C)[C@H](C)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@]4(C)O +555085,CC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)[C@@H]3[C@@H](O)[C@@]14O[C@@]3(C)COC(=O)c1c(nccc1)[C@@H](C)[C@H](C)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@]4(C)O,720.24981,[M+H]+,30.0,test,CC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)[C@@H]3[C@@H](O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1[C@@H](C)[C@H](C)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@]4(C)O +555086,CC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)[C@@H]3[C@@H](O)[C@@]14O[C@@]3(C)COC(=O)c1c(nccc1)[C@@H](C)[C@H](C)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@]4(C)O,720.24981,[M+H]+,20.0,test,CC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)[C@@H]3[C@@H](O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1[C@@H](C)[C@H](C)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@]4(C)O +555087,CC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)[C@@H]3[C@@H](O)[C@@]14O[C@@]3(C)COC(=O)c1c(nccc1)[C@@H](C)[C@H](C)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@]4(C)O,720.24981,[M+H]+,60.0,test,CC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)[C@@H]3[C@@H](O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1[C@@H](C)[C@H](C)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@]4(C)O +555088,CC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)[C@@H]3[C@@H](O)[C@@]14O[C@@]3(C)COC(=O)c1c(nccc1)[C@@H](C)[C@H](C)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@]4(C)O,720.24981,[M+H]+,30.0,test,CC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)[C@@H]3[C@@H](O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1[C@@H](C)[C@H](C)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@]4(C)O +555089,CC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)[C@@H]3[C@@H](O)[C@@]14O[C@@]3(C)COC(=O)c1c(nccc1)[C@@H](C)[C@H](C)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@]4(C)O,720.24981,[M+H]+,20.0,test,CC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)[C@@H]3[C@@H](O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1[C@@H](C)[C@H](C)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@]4(C)O +555090,CC1(C)CC[C@]2(C(=O)n3ccnc3)CC[C@]3(C)[C@H](C(=O)C=C4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,542.33772,[M+H]+,20.0,test,CC1(C)CC[C@]2(C(=O)n3ccnc3)CC[C@]3(C)[C@H](C(=O)C=C4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 +555091,CC1(C)CC[C@]2(C(=O)n3ccnc3)CC[C@]3(C)[C@H](C(=O)C=C4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,542.33772,[M+H]+,20.0,test,CC1(C)CC[C@]2(C(=O)n3ccnc3)CC[C@]3(C)[C@H](C(=O)C=C4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 +555092,CC1(C)CC[C@]2(C(=O)n3ccnc3)CC[C@]3(C)[C@H](C(=O)C=C4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,542.33772,[M+H]+,60.0,test,CC1(C)CC[C@]2(C(=O)n3ccnc3)CC[C@]3(C)[C@H](C(=O)C=C4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 +555093,CC1(C)CC[C@]2(C(=O)n3ccnc3)CC[C@]3(C)[C@H](C(=O)C=C4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,542.33772,[M+H]+,15.0,test,CC1(C)CC[C@]2(C(=O)n3ccnc3)CC[C@]3(C)[C@H](C(=O)C=C4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 +555094,CC1(C)CC[C@]2(C(=O)n3ccnc3)CC[C@]3(C)[C@H](C(=O)C=C4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,542.33772,[M+H]+,20.0,test,CC1(C)CC[C@]2(C(=O)n3ccnc3)CC[C@]3(C)[C@H](C(=O)C=C4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 +555095,CC1(C)CC[C@]2(C(=O)n3ccnc3)CC[C@]3(C)[C@H](C(=O)C=C4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,542.33772,[M+H]+,60.0,test,CC1(C)CC[C@]2(C(=O)n3ccnc3)CC[C@]3(C)[C@H](C(=O)C=C4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 +555096,CC1(C)CC[C@]2(C(=O)n3ccnc3)CC[C@]3(C)[C@H](C(=O)C=C4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,542.33772,[M+H]+,15.0,test,CC1(C)CC[C@]2(C(=O)n3ccnc3)CC[C@]3(C)[C@H](C(=O)C=C4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 +555097,CC1(C)CC[C@]2(C(=O)n3ccnc3)CC[C@]3(C)[C@H](C(=O)C=C4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,542.33772,[M+H]+,20.0,test,CC1(C)CC[C@]2(C(=O)n3ccnc3)CC[C@]3(C)[C@H](C(=O)C=C4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 +555098,CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1,571.32898,[M-H]-,20.0,test,CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1 +555099,CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1,571.32898,[M-H]-,20.0,test,CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1 +555100,CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1,571.32898,[M-H]-,30.0,test,CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1 +555101,CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1,571.32898,[M-H]-,20.0,test,CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1 +555102,CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1,571.32898,[M-H]-,30.0,test,CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1 +555103,CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1,571.32898,[M-H]-,20.0,test,CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1 +555104,CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1,573.34353,[M+H]+,20.0,test,CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1 +555105,CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1,573.34353,[M+H]+,20.0,test,CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1 +555106,CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1,573.34353,[M+H]+,60.0,test,CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1 +555107,CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1,573.34353,[M+H]+,30.0,test,CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1 +555108,CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1,573.34353,[M+H]+,20.0,test,CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1 +555109,CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1,571.32898,[M-H]-,20.0,test,CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1 +555110,CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1,571.32898,[M-H]-,20.0,test,CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1 +555111,CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1,571.32898,[M-H]-,60.0,test,CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1 +555112,CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1,571.32898,[M-H]-,30.0,test,CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1 +555113,CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1,571.32898,[M-H]-,20.0,test,CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1 +555114,CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1,571.32898,[M-H]-,60.0,test,CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1 +555115,CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1,571.32898,[M-H]-,30.0,test,CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1 +555116,CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1,571.32898,[M-H]-,20.0,test,CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1 +555117,CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1,617.33446,[M+FA]-,20.0,test,CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1 +555118,CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1,617.33446,[M+FA]-,20.0,test,CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1 +555119,CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1,617.33446,[M+FA]-,60.0,test,CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1 +555120,CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1,617.33446,[M+FA]-,20.0,test,CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1 +555121,CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1,571.32898,[M-H]-,20.0,test,CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1 +555122,CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1,571.32898,[M-H]-,20.0,test,CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1 +555123,CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1,571.32898,[M-H]-,60.0,test,CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1 +555124,CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1,571.32898,[M-H]-,30.0,test,CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1 +555125,CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1,571.32898,[M-H]-,20.0,test,CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1 +555126,CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1,571.32898,[M-H]-,60.0,test,CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1 +555127,CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1,571.32898,[M-H]-,30.0,test,CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1 +555128,CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1,571.32898,[M-H]-,20.0,test,CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1 +555129,CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1,617.33446,[M+FA]-,20.0,test,CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1 +555130,CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1,617.33446,[M+FA]-,20.0,test,CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1 +555131,CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1,617.33446,[M+FA]-,60.0,test,CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1 +555132,CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1,617.33446,[M+FA]-,20.0,test,CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1 +555133,CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1,573.34353,[M+H]+,20.0,test,CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1 +555134,CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1,573.34353,[M+H]+,20.0,test,CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1 +555135,CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1,573.34353,[M+H]+,60.0,test,CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1 +555136,CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1,573.34353,[M+H]+,30.0,test,CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1 +555137,CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1,573.34353,[M+H]+,20.0,test,CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1 +555138,CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1,573.34353,[M+H]+,60.0,test,CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1 +555139,CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1,573.34353,[M+H]+,30.0,test,CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1 +555140,CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1,573.34353,[M+H]+,20.0,test,CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1 +555141,CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1,573.34353,[M+H]+,20.0,test,CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1 +555142,CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1,573.34353,[M+H]+,20.0,test,CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1 +555143,CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1,573.34353,[M+H]+,60.0,test,CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1 +555144,CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1,573.34353,[M+H]+,30.0,test,CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1 +555145,CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1,573.34353,[M+H]+,20.0,test,CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1 +555146,COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(C)=O)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2,736.28537,[M+FA]-,20.0,test,COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(C)=O)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2 +555147,COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(C)=O)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2,736.28537,[M+FA]-,20.0,test,COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(C)=O)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2 +555148,COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(C)=O)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2,736.28537,[M+FA]-,60.0,test,COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(C)=O)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2 +555149,COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(C)=O)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2,736.28537,[M+FA]-,15.0,test,COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(C)=O)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2 +555150,COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(C)=O)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2,736.28537,[M+FA]-,20.0,test,COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(C)=O)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2 +555151,COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(C)=O)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2,736.28537,[M+FA]-,60.0,test,COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(C)=O)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2 +555152,COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(C)=O)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2,736.28537,[M+FA]-,15.0,test,COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(C)=O)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2 +555153,COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(C)=O)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2,736.28537,[M+FA]-,20.0,test,COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(C)=O)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2 +555154,COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(C)=O)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2,674.28389,[M+H-H2O]+,20.0,test,COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(C)=O)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2 +555155,COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(C)=O)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2,674.28389,[M+H-H2O]+,20.0,test,COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(C)=O)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2 +555156,COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(C)=O)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2,674.28389,[M+H-H2O]+,60.0,test,COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(C)=O)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2 +555157,COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(C)=O)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2,674.28389,[M+H-H2O]+,15.0,test,COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(C)=O)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2 +555158,COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(C)=O)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2,674.28389,[M+H-H2O]+,20.0,test,COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(C)=O)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2 +555159,COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(C)=O)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2,674.28389,[M+H-H2O]+,15.0,test,COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(C)=O)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2 +555160,COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(C)=O)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2,674.28389,[M+H-H2O]+,20.0,test,COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(C)=O)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2 +555161,COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(C)=O)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2,692.29445,[M+H]+,20.0,test,COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(C)=O)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2 +555162,COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(C)=O)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2,692.29445,[M+H]+,20.0,test,COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(C)=O)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2 +555163,COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(C)=O)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2,692.29445,[M+H]+,60.0,test,COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(C)=O)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2 +555164,COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(C)=O)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2,692.29445,[M+H]+,30.0,test,COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(C)=O)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2 +555165,COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(C)=O)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2,692.29445,[M+H]+,20.0,test,COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(C)=O)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2 +555166,COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(C)=O)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2,736.28537,[M+FA]-,20.0,test,COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(C)=O)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2 +555167,COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(C)=O)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2,736.28537,[M+FA]-,20.0,test,COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(C)=O)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2 +555168,COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(C)=O)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2,736.28537,[M+FA]-,60.0,test,COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(C)=O)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2 +555169,COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(C)=O)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2,736.28537,[M+FA]-,15.0,test,COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(C)=O)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2 +555170,COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(C)=O)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2,736.28537,[M+FA]-,20.0,test,COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(C)=O)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2 +555171,COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(C)=O)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2,736.28537,[M+FA]-,20.0,test,COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(C)=O)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2 +555172,COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(C)=O)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2,736.28537,[M+FA]-,15.0,test,COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(C)=O)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2 +555173,COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(C)=O)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2,736.28537,[M+FA]-,60.0,test,COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(C)=O)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2 +555174,COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(C)=O)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2,674.28389,[M+H-H2O]+,20.0,test,COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(C)=O)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2 +555175,COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(C)=O)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2,674.28389,[M+H-H2O]+,20.0,test,COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(C)=O)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2 +555176,COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(C)=O)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2,674.28389,[M+H-H2O]+,60.0,test,COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(C)=O)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2 +555177,COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(C)=O)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2,674.28389,[M+H-H2O]+,15.0,test,COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(C)=O)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2 +555178,COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(C)=O)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2,674.28389,[M+H-H2O]+,20.0,test,COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(C)=O)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2 +555179,COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(C)=O)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2,692.29445,[M+H]+,20.0,test,COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(C)=O)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2 +555180,COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(C)=O)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2,692.29445,[M+H]+,20.0,test,COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(C)=O)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2 +555181,COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(C)=O)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2,692.29445,[M+H]+,60.0,test,COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(C)=O)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2 +555182,COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(C)=O)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2,692.29445,[M+H]+,30.0,test,COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(C)=O)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2 +555183,COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(C)=O)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2,692.29445,[M+H]+,20.0,test,COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(C)=O)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2 +555184,COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(C)=O)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2,692.29445,[M+H]+,30.0,test,COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(C)=O)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2 +555185,COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(C)=O)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2,692.29445,[M+H]+,60.0,test,COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(C)=O)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2 +555186,COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(C)=O)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2,692.29445,[M+H]+,20.0,test,COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(C)=O)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2 +555187,C=C(CC[C@@H](C)[C@H]1CCC2(C)C3=C(C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](OC(=O)CC(=O)O)C(C)(C)C1CC3)[C@@H](C)C(=O)O,571.36403,[M-H]-,20.0,test,C=C(CC[C@@H](C)[C@H]1CCC2(C)C3=C(C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](OC(=O)CC(=O)O)C(C)(C)C1CC3)[C@@H](C)C(=O)O +555188,C=C(CC[C@@H](C)[C@H]1CCC2(C)C3=C(C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](OC(=O)CC(=O)O)C(C)(C)C1CC3)[C@@H](C)C(=O)O,571.36403,[M-H]-,20.0,test,C=C(CC[C@@H](C)[C@H]1CCC2(C)C3=C(C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](OC(=O)CC(=O)O)C(C)(C)C1CC3)[C@@H](C)C(=O)O +555189,C=C(CC[C@@H](C)[C@H]1CCC2(C)C3=C(C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](OC(=O)CC(=O)O)C(C)(C)C1CC3)[C@@H](C)C(=O)O,571.36403,[M-H]-,60.0,test,C=C(CC[C@@H](C)[C@H]1CCC2(C)C3=C(C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](OC(=O)CC(=O)O)C(C)(C)C1CC3)[C@@H](C)C(=O)O +555190,C=C(CC[C@@H](C)[C@H]1CCC2(C)C3=C(C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](OC(=O)CC(=O)O)C(C)(C)C1CC3)[C@@H](C)C(=O)O,571.36403,[M-H]-,30.0,test,C=C(CC[C@@H](C)[C@H]1CCC2(C)C3=C(C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](OC(=O)CC(=O)O)C(C)(C)C1CC3)[C@@H](C)C(=O)O +555191,C=C(CC[C@@H](C)[C@H]1CCC2(C)C3=C(C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](OC(=O)CC(=O)O)C(C)(C)C1CC3)[C@@H](C)C(=O)O,571.36403,[M-H]-,20.0,test,C=C(CC[C@@H](C)[C@H]1CCC2(C)C3=C(C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](OC(=O)CC(=O)O)C(C)(C)C1CC3)[C@@H](C)C(=O)O +555192,C=C(CC[C@@H](C)[C@H]1CCC2(C)C3=C(C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](OC(=O)CC(=O)O)C(C)(C)C1CC3)[C@@H](C)C(=O)O,571.36403,[M-H]-,60.0,test,C=C(CC[C@@H](C)[C@H]1CCC2(C)C3=C(C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](OC(=O)CC(=O)O)C(C)(C)C1CC3)[C@@H](C)C(=O)O +555193,C=C(CC[C@@H](C)[C@H]1CCC2(C)C3=C(C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](OC(=O)CC(=O)O)C(C)(C)C1CC3)[C@@H](C)C(=O)O,571.36403,[M-H]-,30.0,test,C=C(CC[C@@H](C)[C@H]1CCC2(C)C3=C(C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](OC(=O)CC(=O)O)C(C)(C)C1CC3)[C@@H](C)C(=O)O +555194,C=C(CC[C@@H](C)[C@H]1CCC2(C)C3=C(C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](OC(=O)CC(=O)O)C(C)(C)C1CC3)[C@@H](C)C(=O)O,571.36403,[M-H]-,20.0,test,C=C(CC[C@@H](C)[C@H]1CCC2(C)C3=C(C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](OC(=O)CC(=O)O)C(C)(C)C1CC3)[C@@H](C)C(=O)O +555195,C=C(CC[C@@H](C)[C@H]1CCC2(C)C3=C(C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](OC(=O)CC(=O)O)C(C)(C)C1CC3)[C@@H](C)C(=O)O,590.40513,[M+NH4]+,20.0,test,C=C(CC[C@@H](C)[C@H]1CCC2(C)C3=C(C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](OC(=O)CC(=O)O)C(C)(C)C1CC3)[C@@H](C)C(=O)O +555196,C=C(CC[C@@H](C)[C@H]1CCC2(C)C3=C(C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](OC(=O)CC(=O)O)C(C)(C)C1CC3)[C@@H](C)C(=O)O,590.40513,[M+NH4]+,20.0,test,C=C(CC[C@@H](C)[C@H]1CCC2(C)C3=C(C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](OC(=O)CC(=O)O)C(C)(C)C1CC3)[C@@H](C)C(=O)O +555197,C=C(CC[C@@H](C)[C@H]1CCC2(C)C3=C(C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](OC(=O)CC(=O)O)C(C)(C)C1CC3)[C@@H](C)C(=O)O,590.40513,[M+NH4]+,60.0,test,C=C(CC[C@@H](C)[C@H]1CCC2(C)C3=C(C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](OC(=O)CC(=O)O)C(C)(C)C1CC3)[C@@H](C)C(=O)O +555198,C=C(CC[C@@H](C)[C@H]1CCC2(C)C3=C(C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](OC(=O)CC(=O)O)C(C)(C)C1CC3)[C@@H](C)C(=O)O,590.40513,[M+NH4]+,15.0,test,C=C(CC[C@@H](C)[C@H]1CCC2(C)C3=C(C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](OC(=O)CC(=O)O)C(C)(C)C1CC3)[C@@H](C)C(=O)O +555199,C=C(CC[C@@H](C)[C@H]1CCC2(C)C3=C(C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](OC(=O)CC(=O)O)C(C)(C)C1CC3)[C@@H](C)C(=O)O,590.40513,[M+NH4]+,20.0,test,C=C(CC[C@@H](C)[C@H]1CCC2(C)C3=C(C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](OC(=O)CC(=O)O)C(C)(C)C1CC3)[C@@H](C)C(=O)O +555200,C=C(CC[C@@H](C)[C@H]1CCC2(C)C3=C(C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](OC(=O)CC(=O)O)C(C)(C)C1CC3)[C@@H](C)C(=O)O,590.40513,[M+NH4]+,60.0,test,C=C(CC[C@@H](C)[C@H]1CCC2(C)C3=C(C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](OC(=O)CC(=O)O)C(C)(C)C1CC3)[C@@H](C)C(=O)O +555201,C=C(CC[C@@H](C)[C@H]1CCC2(C)C3=C(C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](OC(=O)CC(=O)O)C(C)(C)C1CC3)[C@@H](C)C(=O)O,590.40513,[M+NH4]+,15.0,test,C=C(CC[C@@H](C)[C@H]1CCC2(C)C3=C(C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](OC(=O)CC(=O)O)C(C)(C)C1CC3)[C@@H](C)C(=O)O +555202,C=C(CC[C@@H](C)[C@H]1CCC2(C)C3=C(C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](OC(=O)CC(=O)O)C(C)(C)C1CC3)[C@@H](C)C(=O)O,590.40513,[M+NH4]+,20.0,test,C=C(CC[C@@H](C)[C@H]1CCC2(C)C3=C(C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](OC(=O)CC(=O)O)C(C)(C)C1CC3)[C@@H](C)C(=O)O +555203,C/C=C(\C)C(=O)OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@H](COC(=O)/C(C)=C/C)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,875.30379,[M+FA]-,20.0,test,C/C=C(\C)C(=O)OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@H](COC(=O)/C(C)=C/C)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O +555204,C/C=C(\C)C(=O)OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@H](COC(=O)/C(C)=C/C)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,875.30379,[M+FA]-,60.0,test,C/C=C(\C)C(=O)OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@H](COC(=O)/C(C)=C/C)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O +555205,C/C=C(\C)C(=O)OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@H](COC(=O)/C(C)=C/C)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,875.30379,[M+FA]-,60.0,test,C/C=C(\C)C(=O)OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@H](COC(=O)/C(C)=C/C)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O +555206,C/C=C(\C)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](OC(=O)/C(C)=C/C)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,875.30379,[M+FA]-,20.0,test,C/C=C(\C)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](OC(=O)/C(C)=C/C)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O +555207,C/C=C(\C)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](OC(=O)/C(C)=C/C)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,875.30379,[M+FA]-,60.0,test,C/C=C(\C)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](OC(=O)/C(C)=C/C)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O +555208,C/C=C(\C)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](OC(=O)/C(C)=C/C)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,875.30379,[M+FA]-,15.0,test,C/C=C(\C)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](OC(=O)/C(C)=C/C)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O +555209,C/C=C(\C)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](OC(=O)/C(C)=C/C)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,875.30379,[M+FA]-,20.0,test,C/C=C(\C)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](OC(=O)/C(C)=C/C)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O +555210,C/C=C(\C)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](OC(=O)/C(C)=C/C)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,875.30379,[M+FA]-,60.0,test,C/C=C(\C)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](OC(=O)/C(C)=C/C)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O +555211,C/C=C(\C)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](OC(=O)/C(C)=C/C)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,875.30379,[M+FA]-,15.0,test,C/C=C(\C)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](OC(=O)/C(C)=C/C)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O +555212,C/C=C(\C)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](OC(=O)/C(C)=C/C)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,875.30379,[M+FA]-,20.0,test,C/C=C(\C)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](OC(=O)/C(C)=C/C)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O +555213,C/C=C(\C)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](OC(=O)/C(C)=C/C)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,848.33941,[M+NH4]+,20.0,test,C/C=C(\C)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](OC(=O)/C(C)=C/C)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O +555214,C/C=C(\C)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](OC(=O)/C(C)=C/C)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,848.33941,[M+NH4]+,20.0,test,C/C=C(\C)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](OC(=O)/C(C)=C/C)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O +555215,C/C=C(\C)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](OC(=O)/C(C)=C/C)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,848.33941,[M+NH4]+,60.0,test,C/C=C(\C)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](OC(=O)/C(C)=C/C)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O +555216,C/C=C(\C)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](OC(=O)/C(C)=C/C)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,848.33941,[M+NH4]+,15.0,test,C/C=C(\C)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](OC(=O)/C(C)=C/C)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O +555217,C/C=C(\C)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](OC(=O)/C(C)=C/C)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,848.33941,[M+NH4]+,20.0,test,C/C=C(\C)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](OC(=O)/C(C)=C/C)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O +555218,C/C=C(\C)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](OC(=O)/C(C)=C/C)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,848.33941,[M+NH4]+,60.0,test,C/C=C(\C)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](OC(=O)/C(C)=C/C)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O +555219,C/C=C(\C)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](OC(=O)/C(C)=C/C)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,848.33941,[M+NH4]+,15.0,test,C/C=C(\C)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](OC(=O)/C(C)=C/C)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O +555220,C/C=C(\C)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](OC(=O)/C(C)=C/C)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,848.33941,[M+NH4]+,20.0,test,C/C=C(\C)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](OC(=O)/C(C)=C/C)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O +555221,C/C=C(\C)C(=O)OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@H](COC(=O)/C(C)=C/C)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,848.33941,[M+NH4]+,20.0,test,C/C=C(\C)C(=O)OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@H](COC(=O)/C(C)=C/C)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O +555222,C/C=C(\C)C(=O)OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@H](COC(=O)/C(C)=C/C)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,848.33941,[M+NH4]+,20.0,test,C/C=C(\C)C(=O)OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@H](COC(=O)/C(C)=C/C)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O +555223,C/C=C(\C)C(=O)OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@H](COC(=O)/C(C)=C/C)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,848.33941,[M+NH4]+,60.0,test,C/C=C(\C)C(=O)OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@H](COC(=O)/C(C)=C/C)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O +555224,C/C=C(\C)C(=O)OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@H](COC(=O)/C(C)=C/C)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,848.33941,[M+NH4]+,15.0,test,C/C=C(\C)C(=O)OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@H](COC(=O)/C(C)=C/C)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O +555225,C/C=C(\C)C(=O)OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@H](COC(=O)/C(C)=C/C)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,848.33941,[M+NH4]+,20.0,test,C/C=C(\C)C(=O)OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@H](COC(=O)/C(C)=C/C)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O +555226,C/C=C(\C)C(=O)OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@H](COC(=O)/C(C)=C/C)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,848.33941,[M+NH4]+,60.0,test,C/C=C(\C)C(=O)OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@H](COC(=O)/C(C)=C/C)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O +555227,C/C=C(\C)C(=O)OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@H](COC(=O)/C(C)=C/C)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,848.33941,[M+NH4]+,15.0,test,C/C=C(\C)C(=O)OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@H](COC(=O)/C(C)=C/C)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O +555228,C/C=C(\C)C(=O)OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@H](COC(=O)/C(C)=C/C)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,848.33941,[M+NH4]+,20.0,test,C/C=C(\C)C(=O)OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@H](COC(=O)/C(C)=C/C)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O +555229,CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1,584.20317,[M-H]-,20.0,test,CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1 +555230,CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1,584.20317,[M-H]-,20.0,test,CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1 +555231,CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1,584.20317,[M-H]-,60.0,test,CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1 +555232,CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1,584.20317,[M-H]-,30.0,test,CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1 +555233,CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1,584.20317,[M-H]-,20.0,test,CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1 +555234,CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1,584.20317,[M-H]-,60.0,test,CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1 +555235,CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1,584.20317,[M-H]-,30.0,test,CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1 +555236,CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1,584.20317,[M-H]-,20.0,test,CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1 +555237,CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1,586.21772,[M+H]+,20.0,test,CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1 +555238,CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1,586.21772,[M+H]+,20.0,test,CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1 +555239,CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1,586.21772,[M+H]+,15.0,test,CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1 +555240,CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1,586.21772,[M+H]+,60.0,test,CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1 +555241,CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1,586.21772,[M+H]+,30.0,test,CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1 +555242,CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1,586.21772,[M+H]+,20.0,test,CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1 +555243,CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1,586.21772,[M+H]+,60.0,test,CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1 +555244,CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1,586.21772,[M+H]+,30.0,test,CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1 +555245,CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1,586.21772,[M+H]+,20.0,test,CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1 +555246,CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1,584.20317,[M-H]-,20.0,test,CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1 +555247,CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1,584.20317,[M-H]-,30.0,test,CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1 +555248,CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1,584.20317,[M-H]-,60.0,test,CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1 +555249,CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1,584.20317,[M-H]-,20.0,test,CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1 +555250,CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1,586.21772,[M+H]+,20.0,test,CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1 +555251,CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1,586.21772,[M+H]+,20.0,test,CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1 +555252,CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1,586.21772,[M+H]+,60.0,test,CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1 +555253,CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1,586.21772,[M+H]+,30.0,test,CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1 +555254,CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1,586.21772,[M+H]+,20.0,test,CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1 +555255,CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1,586.21772,[M+H]+,60.0,test,CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1 +555256,CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1,586.21772,[M+H]+,30.0,test,CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1 +555257,CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1,586.21772,[M+H]+,20.0,test,CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1 +555258,CCc1c(NC(=O)c2nn(C)c3c2CCc2cnc(Nc4c(OC(F)(F)F)cc(C(=O)NC5CCN(C)CC5)cc4)nc2-3)c(CC)ccc1,675.30245,[M-H]-,20.0,test,CCc1cccc(CC)c1NC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC(F)(F)F)nc1-2 +555259,CCc1c(NC(=O)c2nn(C)c3c2CCc2cnc(Nc4c(OC(F)(F)F)cc(C(=O)NC5CCN(C)CC5)cc4)nc2-3)c(CC)ccc1,675.30245,[M-H]-,60.0,test,CCc1cccc(CC)c1NC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC(F)(F)F)nc1-2 +555260,CCc1c(NC(=O)c2nn(C)c3c2CCc2cnc(Nc4c(OC(F)(F)F)cc(C(=O)NC5CCN(C)CC5)cc4)nc2-3)c(CC)ccc1,721.30792,[M+FA]-,20.0,test,CCc1cccc(CC)c1NC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC(F)(F)F)nc1-2 +555261,CCc1c(NC(=O)c2nn(C)c3c2CCc2cnc(Nc4c(OC(F)(F)F)cc(C(=O)NC5CCN(C)CC5)cc4)nc2-3)c(CC)ccc1,721.30792,[M+FA]-,20.0,test,CCc1cccc(CC)c1NC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC(F)(F)F)nc1-2 +555262,CCc1c(NC(=O)c2nn(C)c3c2CCc2cnc(Nc4c(OC(F)(F)F)cc(C(=O)NC5CCN(C)CC5)cc4)nc2-3)c(CC)ccc1,721.30792,[M+FA]-,60.0,test,CCc1cccc(CC)c1NC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC(F)(F)F)nc1-2 +555263,CCc1c(NC(=O)c2nn(C)c3c2CCc2cnc(Nc4c(OC(F)(F)F)cc(C(=O)NC5CCN(C)CC5)cc4)nc2-3)c(CC)ccc1,721.30792,[M+FA]-,20.0,test,CCc1cccc(CC)c1NC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC(F)(F)F)nc1-2 +555264,CCc1c(NC(=O)c2nn(C)c3c2CCc2cnc(Nc4c(OC(F)(F)F)cc(C(=O)NC5CCN(C)CC5)cc4)nc2-3)c(CC)ccc1,677.317,[M+H]+,20.0,test,CCc1cccc(CC)c1NC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC(F)(F)F)nc1-2 +555265,CCc1c(NC(=O)c2nn(C)c3c2CCc2cnc(Nc4c(OC(F)(F)F)cc(C(=O)NC5CCN(C)CC5)cc4)nc2-3)c(CC)ccc1,677.317,[M+H]+,20.0,test,CCc1cccc(CC)c1NC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC(F)(F)F)nc1-2 +555266,CCc1c(NC(=O)c2nn(C)c3c2CCc2cnc(Nc4c(OC(F)(F)F)cc(C(=O)NC5CCN(C)CC5)cc4)nc2-3)c(CC)ccc1,677.317,[M+H]+,60.0,test,CCc1cccc(CC)c1NC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC(F)(F)F)nc1-2 +555267,CCc1c(NC(=O)c2nn(C)c3c2CCc2cnc(Nc4c(OC(F)(F)F)cc(C(=O)NC5CCN(C)CC5)cc4)nc2-3)c(CC)ccc1,677.317,[M+H]+,20.0,test,CCc1cccc(CC)c1NC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC(F)(F)F)nc1-2 +555268,CCc1c(NC(=O)c2nn(C)c3c2CCc2cnc(Nc4c(OC(F)(F)F)cc(C(=O)NC5CCN(C)CC5)cc4)nc2-3)c(CC)ccc1,677.317,[M+H]+,45.0,test,CCc1cccc(CC)c1NC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC(F)(F)F)nc1-2 +555269,COc1ccc(/C=C/C(=O)O[C@@H]2[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](O[C@H]3[C@@H]4C=CO[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4[C@@]4(CO)O[C@@H]34)O[C@H]2C)cc1,797.25097,[M+FA]-,20.0,test,COc1ccc(/C=C/C(=O)O[C@@H]2[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](O[C@H]3[C@@H]4C=CO[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4[C@@]4(CO)O[C@@H]34)O[C@H]2C)cc1 +555270,COc1ccc(/C=C/C(=O)O[C@@H]2[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](O[C@H]3[C@@H]4C=CO[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4[C@@]4(CO)O[C@@H]34)O[C@H]2C)cc1,797.25097,[M+FA]-,20.0,test,COc1ccc(/C=C/C(=O)O[C@@H]2[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](O[C@H]3[C@@H]4C=CO[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4[C@@]4(CO)O[C@@H]34)O[C@H]2C)cc1 +555271,COc1ccc(/C=C/C(=O)O[C@@H]2[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](O[C@H]3[C@@H]4C=CO[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4[C@@]4(CO)O[C@@H]34)O[C@H]2C)cc1,797.25097,[M+FA]-,60.0,test,COc1ccc(/C=C/C(=O)O[C@@H]2[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](O[C@H]3[C@@H]4C=CO[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4[C@@]4(CO)O[C@@H]34)O[C@H]2C)cc1 +555272,COc1ccc(/C=C/C(=O)O[C@@H]2[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](O[C@H]3[C@@H]4C=CO[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4[C@@]4(CO)O[C@@H]34)O[C@H]2C)cc1,797.25097,[M+FA]-,15.0,test,COc1ccc(/C=C/C(=O)O[C@@H]2[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](O[C@H]3[C@@H]4C=CO[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4[C@@]4(CO)O[C@@H]34)O[C@H]2C)cc1 +555273,COc1ccc(/C=C/C(=O)O[C@@H]2[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](O[C@H]3[C@@H]4C=CO[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4[C@@]4(CO)O[C@@H]34)O[C@H]2C)cc1,797.25097,[M+FA]-,20.0,test,COc1ccc(/C=C/C(=O)O[C@@H]2[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](O[C@H]3[C@@H]4C=CO[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4[C@@]4(CO)O[C@@H]34)O[C@H]2C)cc1 +555274,COc1ccc(/C=C/C(=O)O[C@@H]2[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](O[C@H]3[C@@H]4C=CO[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4[C@@]4(CO)O[C@@H]34)O[C@H]2C)cc1,770.28659,[M+NH4]+,20.0,test,COc1ccc(/C=C/C(=O)O[C@@H]2[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](O[C@H]3[C@@H]4C=CO[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4[C@@]4(CO)O[C@@H]34)O[C@H]2C)cc1 +555275,COc1ccc(/C=C/C(=O)O[C@@H]2[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](O[C@H]3[C@@H]4C=CO[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4[C@@]4(CO)O[C@@H]34)O[C@H]2C)cc1,770.28659,[M+NH4]+,20.0,test,COc1ccc(/C=C/C(=O)O[C@@H]2[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](O[C@H]3[C@@H]4C=CO[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4[C@@]4(CO)O[C@@H]34)O[C@H]2C)cc1 +555276,COc1ccc(/C=C/C(=O)O[C@@H]2[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](O[C@H]3[C@@H]4C=CO[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4[C@@]4(CO)O[C@@H]34)O[C@H]2C)cc1,770.28659,[M+NH4]+,60.0,test,COc1ccc(/C=C/C(=O)O[C@@H]2[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](O[C@H]3[C@@H]4C=CO[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4[C@@]4(CO)O[C@@H]34)O[C@H]2C)cc1 +555277,COc1ccc(/C=C/C(=O)O[C@@H]2[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](O[C@H]3[C@@H]4C=CO[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4[C@@]4(CO)O[C@@H]34)O[C@H]2C)cc1,770.28659,[M+NH4]+,15.0,test,COc1ccc(/C=C/C(=O)O[C@@H]2[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](O[C@H]3[C@@H]4C=CO[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4[C@@]4(CO)O[C@@H]34)O[C@H]2C)cc1 +555278,COc1ccc(/C=C/C(=O)O[C@@H]2[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](O[C@H]3[C@@H]4C=CO[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4[C@@]4(CO)O[C@@H]34)O[C@H]2C)cc1,770.28659,[M+NH4]+,20.0,test,COc1ccc(/C=C/C(=O)O[C@@H]2[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](O[C@H]3[C@@H]4C=CO[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4[C@@]4(CO)O[C@@H]34)O[C@H]2C)cc1 +555279,COc1ccc(/C=C/C(=O)O[C@@H]2[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](O[C@H]3[C@@H]4C=CO[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4[C@@]4(CO)O[C@@H]34)O[C@H]2C)cc1,770.28659,[M+NH4]+,60.0,test,COc1ccc(/C=C/C(=O)O[C@@H]2[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](O[C@H]3[C@@H]4C=CO[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4[C@@]4(CO)O[C@@H]34)O[C@H]2C)cc1 +555280,COc1ccc(/C=C/C(=O)O[C@@H]2[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](O[C@H]3[C@@H]4C=CO[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4[C@@]4(CO)O[C@@H]34)O[C@H]2C)cc1,770.28659,[M+NH4]+,15.0,test,COc1ccc(/C=C/C(=O)O[C@@H]2[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](O[C@H]3[C@@H]4C=CO[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4[C@@]4(CO)O[C@@H]34)O[C@H]2C)cc1 +555281,COc1ccc(/C=C/C(=O)O[C@@H]2[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](O[C@H]3[C@@H]4C=CO[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4[C@@]4(CO)O[C@@H]34)O[C@H]2C)cc1,770.28659,[M+NH4]+,20.0,test,COc1ccc(/C=C/C(=O)O[C@@H]2[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](O[C@H]3[C@@H]4C=CO[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4[C@@]4(CO)O[C@@H]34)O[C@H]2C)cc1 +555282,COc1c(O)cc(/C=C/C(=O)O[C@@H]2[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](O[C@H]3[C@@H]4C=CO[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4[C@@]4(CO)O[C@@H]34)O[C@H]2C)cc1,767.2404,[M-H]-,20.0,test,COc1ccc(/C=C/C(=O)O[C@@H]2[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](O[C@H]3[C@@H]4C=CO[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4[C@@]4(CO)O[C@@H]34)O[C@H]2C)cc1O +555283,COc1c(O)cc(/C=C/C(=O)O[C@@H]2[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](O[C@H]3[C@@H]4C=CO[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4[C@@]4(CO)O[C@@H]34)O[C@H]2C)cc1,767.2404,[M-H]-,20.0,test,COc1ccc(/C=C/C(=O)O[C@@H]2[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](O[C@H]3[C@@H]4C=CO[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4[C@@]4(CO)O[C@@H]34)O[C@H]2C)cc1O +555284,COc1c(O)cc(/C=C/C(=O)O[C@@H]2[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](O[C@H]3[C@@H]4C=CO[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4[C@@]4(CO)O[C@@H]34)O[C@H]2C)cc1,767.2404,[M-H]-,60.0,test,COc1ccc(/C=C/C(=O)O[C@@H]2[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](O[C@H]3[C@@H]4C=CO[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4[C@@]4(CO)O[C@@H]34)O[C@H]2C)cc1O +555285,COc1c(O)cc(/C=C/C(=O)O[C@@H]2[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](O[C@H]3[C@@H]4C=CO[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4[C@@]4(CO)O[C@@H]34)O[C@H]2C)cc1,767.2404,[M-H]-,30.0,test,COc1ccc(/C=C/C(=O)O[C@@H]2[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](O[C@H]3[C@@H]4C=CO[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4[C@@]4(CO)O[C@@H]34)O[C@H]2C)cc1O +555286,COc1c(O)cc(/C=C/C(=O)O[C@@H]2[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](O[C@H]3[C@@H]4C=CO[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4[C@@]4(CO)O[C@@H]34)O[C@H]2C)cc1,767.2404,[M-H]-,20.0,test,COc1ccc(/C=C/C(=O)O[C@@H]2[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](O[C@H]3[C@@H]4C=CO[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4[C@@]4(CO)O[C@@H]34)O[C@H]2C)cc1O +555287,COc1c(O)cc(/C=C/C(=O)O[C@@H]2[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](O[C@H]3[C@@H]4C=CO[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4[C@@]4(CO)O[C@@H]34)O[C@H]2C)cc1,767.2404,[M-H]-,60.0,test,COc1ccc(/C=C/C(=O)O[C@@H]2[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](O[C@H]3[C@@H]4C=CO[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4[C@@]4(CO)O[C@@H]34)O[C@H]2C)cc1O +555288,COc1c(O)cc(/C=C/C(=O)O[C@@H]2[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](O[C@H]3[C@@H]4C=CO[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4[C@@]4(CO)O[C@@H]34)O[C@H]2C)cc1,767.2404,[M-H]-,30.0,test,COc1ccc(/C=C/C(=O)O[C@@H]2[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](O[C@H]3[C@@H]4C=CO[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4[C@@]4(CO)O[C@@H]34)O[C@H]2C)cc1O +555289,COc1c(O)cc(/C=C/C(=O)O[C@@H]2[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](O[C@H]3[C@@H]4C=CO[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4[C@@]4(CO)O[C@@H]34)O[C@H]2C)cc1,767.2404,[M-H]-,20.0,test,COc1ccc(/C=C/C(=O)O[C@@H]2[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](O[C@H]3[C@@H]4C=CO[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4[C@@]4(CO)O[C@@H]34)O[C@H]2C)cc1O +555290,COc1c(O)cc(/C=C/C(=O)O[C@@H]2[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](O[C@H]3[C@@H]4C=CO[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4[C@@]4(CO)O[C@@H]34)O[C@H]2C)cc1,786.2815,[M+NH4]+,20.0,test,COc1ccc(/C=C/C(=O)O[C@@H]2[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](O[C@H]3[C@@H]4C=CO[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4[C@@]4(CO)O[C@@H]34)O[C@H]2C)cc1O +555291,COc1c(O)cc(/C=C/C(=O)O[C@@H]2[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](O[C@H]3[C@@H]4C=CO[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4[C@@]4(CO)O[C@@H]34)O[C@H]2C)cc1,786.2815,[M+NH4]+,20.0,test,COc1ccc(/C=C/C(=O)O[C@@H]2[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](O[C@H]3[C@@H]4C=CO[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4[C@@]4(CO)O[C@@H]34)O[C@H]2C)cc1O +555292,COc1c(O)cc(/C=C/C(=O)O[C@@H]2[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](O[C@H]3[C@@H]4C=CO[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4[C@@]4(CO)O[C@@H]34)O[C@H]2C)cc1,786.2815,[M+NH4]+,60.0,test,COc1ccc(/C=C/C(=O)O[C@@H]2[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](O[C@H]3[C@@H]4C=CO[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4[C@@]4(CO)O[C@@H]34)O[C@H]2C)cc1O +555293,COc1c(O)cc(/C=C/C(=O)O[C@@H]2[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](O[C@H]3[C@@H]4C=CO[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4[C@@]4(CO)O[C@@H]34)O[C@H]2C)cc1,786.2815,[M+NH4]+,15.0,test,COc1ccc(/C=C/C(=O)O[C@@H]2[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](O[C@H]3[C@@H]4C=CO[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4[C@@]4(CO)O[C@@H]34)O[C@H]2C)cc1O +555294,COc1c(O)cc(/C=C/C(=O)O[C@@H]2[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](O[C@H]3[C@@H]4C=CO[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4[C@@]4(CO)O[C@@H]34)O[C@H]2C)cc1,786.2815,[M+NH4]+,20.0,test,COc1ccc(/C=C/C(=O)O[C@@H]2[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](O[C@H]3[C@@H]4C=CO[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4[C@@]4(CO)O[C@@H]34)O[C@H]2C)cc1O +555295,COc1c(O)cc(/C=C/C(=O)O[C@@H]2[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](O[C@H]3[C@@H]4C=CO[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4[C@@]4(CO)O[C@@H]34)O[C@H]2C)cc1,786.2815,[M+NH4]+,60.0,test,COc1ccc(/C=C/C(=O)O[C@@H]2[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](O[C@H]3[C@@H]4C=CO[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4[C@@]4(CO)O[C@@H]34)O[C@H]2C)cc1O +555296,COc1c(O)cc(/C=C/C(=O)O[C@@H]2[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](O[C@H]3[C@@H]4C=CO[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4[C@@]4(CO)O[C@@H]34)O[C@H]2C)cc1,786.2815,[M+NH4]+,15.0,test,COc1ccc(/C=C/C(=O)O[C@@H]2[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](O[C@H]3[C@@H]4C=CO[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4[C@@]4(CO)O[C@@H]34)O[C@H]2C)cc1O +555297,COc1c(O)cc(/C=C/C(=O)O[C@@H]2[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](O[C@H]3[C@@H]4C=CO[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4[C@@]4(CO)O[C@@H]34)O[C@H]2C)cc1,786.2815,[M+NH4]+,20.0,test,COc1ccc(/C=C/C(=O)O[C@@H]2[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](O[C@H]3[C@@H]4C=CO[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4[C@@]4(CO)O[C@@H]34)O[C@H]2C)cc1O +555298,COc1cc(/C=C/C(=O)OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3OC(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O,767.2404,[M-H]-,20.0,test,COc1cc(/C=C/C(=O)OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3OC(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O +555299,COc1cc(/C=C/C(=O)OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3OC(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O,767.2404,[M-H]-,20.0,test,COc1cc(/C=C/C(=O)OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3OC(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O +555300,COc1cc(/C=C/C(=O)OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3OC(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O,767.2404,[M-H]-,60.0,test,COc1cc(/C=C/C(=O)OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3OC(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O +555301,COc1cc(/C=C/C(=O)OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3OC(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O,767.2404,[M-H]-,30.0,test,COc1cc(/C=C/C(=O)OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3OC(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O +555302,COc1cc(/C=C/C(=O)OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3OC(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O,767.2404,[M-H]-,20.0,test,COc1cc(/C=C/C(=O)OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3OC(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O +555303,COc1cc(/C=C/C(=O)OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3OC(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O,767.2404,[M-H]-,60.0,test,COc1cc(/C=C/C(=O)OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3OC(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O +555304,COc1cc(/C=C/C(=O)OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3OC(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O,767.2404,[M-H]-,30.0,test,COc1cc(/C=C/C(=O)OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3OC(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O +555305,COc1cc(/C=C/C(=O)OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3OC(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O,767.2404,[M-H]-,20.0,test,COc1cc(/C=C/C(=O)OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3OC(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O +555306,COc1cc(/C=C/C(=O)OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3OC(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O,813.24588,[M+FA]-,20.0,test,COc1cc(/C=C/C(=O)OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3OC(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O +555307,COc1cc(/C=C/C(=O)OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3OC(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O,813.24588,[M+FA]-,20.0,test,COc1cc(/C=C/C(=O)OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3OC(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O +555308,COc1cc(/C=C/C(=O)OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3OC(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O,813.24588,[M+FA]-,60.0,test,COc1cc(/C=C/C(=O)OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3OC(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O +555309,COc1cc(/C=C/C(=O)OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3OC(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O,813.24588,[M+FA]-,15.0,test,COc1cc(/C=C/C(=O)OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3OC(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O +555310,COc1cc(/C=C/C(=O)OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3OC(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O,813.24588,[M+FA]-,20.0,test,COc1cc(/C=C/C(=O)OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3OC(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O +555311,COc1cc(/C=C/C(=O)OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3OC(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O,769.25495,[M+H]+,15.0,test,COc1cc(/C=C/C(=O)OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3OC(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O +555312,COc1cc(/C=C/C(=O)OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3OC(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O,769.25495,[M+H]+,15.0,test,COc1cc(/C=C/C(=O)OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3OC(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O +555313,COc1cc(/C=C/C(=O)OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3OC(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O,769.25495,[M+H]+,20.0,test,COc1cc(/C=C/C(=O)OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3OC(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O +555314,COc1cc(/C=C/C(=O)OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3OC(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O,769.25495,[M+H]+,60.0,test,COc1cc(/C=C/C(=O)OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3OC(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O +555315,COc1cc(/C=C/C(=O)OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3OC(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O,769.25495,[M+H]+,15.0,test,COc1cc(/C=C/C(=O)OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3OC(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O +555316,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3cc(O)c(O)cc3)O[C@H](CO)[C@H]2OC(=O)/C=C/c2cc(O)c(O)cc2)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O,785.25097,[M-H]-,20.0,test,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O +555317,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3cc(O)c(O)cc3)O[C@H](CO)[C@H]2OC(=O)/C=C/c2cc(O)c(O)cc2)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O,785.25097,[M-H]-,20.0,test,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O +555318,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3cc(O)c(O)cc3)O[C@H](CO)[C@H]2OC(=O)/C=C/c2cc(O)c(O)cc2)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O,785.25097,[M-H]-,60.0,test,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O +555319,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3cc(O)c(O)cc3)O[C@H](CO)[C@H]2OC(=O)/C=C/c2cc(O)c(O)cc2)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O,785.25097,[M-H]-,20.0,test,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O +555320,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3cc(O)c(O)cc3)O[C@H](CO)[C@H]2OC(=O)/C=C/c2cc(O)c(O)cc2)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O,785.25097,[M-H]-,45.0,test,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O +555321,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3cc(O)c(O)cc3)O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2OC(=O)/C=C/c2cc(O)c(O)cc2)[C@H](O)[C@H](O)[C@H]1O,785.25097,[M-H]-,20.0,test,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O +555322,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3cc(O)c(O)cc3)O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2OC(=O)/C=C/c2cc(O)c(O)cc2)[C@H](O)[C@H](O)[C@H]1O,785.25097,[M-H]-,20.0,test,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O +555323,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3cc(O)c(O)cc3)O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2OC(=O)/C=C/c2cc(O)c(O)cc2)[C@H](O)[C@H](O)[C@H]1O,785.25097,[M-H]-,60.0,test,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O +555324,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3cc(O)c(O)cc3)O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2OC(=O)/C=C/c2cc(O)c(O)cc2)[C@H](O)[C@H](O)[C@H]1O,785.25097,[M-H]-,45.0,test,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O +555325,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3cc(O)c(O)cc3)O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2OC(=O)/C=C/c2cc(O)c(O)cc2)[C@H](O)[C@H](O)[C@H]1O,785.25097,[M-H]-,60.0,test,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O +555326,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3cc(O)c(O)cc3)O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2OC(=O)/C=C/c2cc(O)c(O)cc2)[C@H](O)[C@H](O)[C@H]1O,785.25097,[M-H]-,45.0,test,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O +555327,CC1OC(OC2C(O)C(COC(=O)/C=C/c3cc(O)c(O)cc3)OC(OCCc3cc(O)c(O)cc3)C2O)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O,785.25097,[M-H]-,20.0,test,CC1OC(OC2C(O)C(COC(=O)/C=C/c3ccc(O)c(O)c3)OC(OCCc3ccc(O)c(O)c3)C2O)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O +555328,CC1OC(OC2C(O)C(COC(=O)/C=C/c3cc(O)c(O)cc3)OC(OCCc3cc(O)c(O)cc3)C2O)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O,785.25097,[M-H]-,20.0,test,CC1OC(OC2C(O)C(COC(=O)/C=C/c3ccc(O)c(O)c3)OC(OCCc3ccc(O)c(O)c3)C2O)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O +555329,CC1OC(OC2C(O)C(COC(=O)/C=C/c3cc(O)c(O)cc3)OC(OCCc3cc(O)c(O)cc3)C2O)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O,785.25097,[M-H]-,60.0,test,CC1OC(OC2C(O)C(COC(=O)/C=C/c3ccc(O)c(O)c3)OC(OCCc3ccc(O)c(O)c3)C2O)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O +555330,CC1OC(OC2C(O)C(COC(=O)/C=C/c3cc(O)c(O)cc3)OC(OCCc3cc(O)c(O)cc3)C2O)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O,785.25097,[M-H]-,20.0,test,CC1OC(OC2C(O)C(COC(=O)/C=C/c3ccc(O)c(O)c3)OC(OCCc3ccc(O)c(O)c3)C2O)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O +555331,CC1OC(OC2C(O)C(COC(=O)/C=C/c3cc(O)c(O)cc3)OC(OCCc3cc(O)c(O)cc3)C2O)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O,785.25097,[M-H]-,45.0,test,CC1OC(OC2C(O)C(COC(=O)/C=C/c3ccc(O)c(O)c3)OC(OCCc3ccc(O)c(O)c3)C2O)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O +555332,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3cc(O)c(O)cc3)O[C@H](CO)[C@H]2OC(=O)/C=C/c2cc(O)c(O)cc2)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O,804.29207,[M+NH4]+,20.0,test,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O +555333,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3cc(O)c(O)cc3)O[C@H](CO)[C@H]2OC(=O)/C=C/c2cc(O)c(O)cc2)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O,804.29207,[M+NH4]+,20.0,test,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O +555334,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3cc(O)c(O)cc3)O[C@H](CO)[C@H]2OC(=O)/C=C/c2cc(O)c(O)cc2)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O,804.29207,[M+NH4]+,60.0,test,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O +555335,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3cc(O)c(O)cc3)O[C@H](CO)[C@H]2OC(=O)/C=C/c2cc(O)c(O)cc2)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O,804.29207,[M+NH4]+,15.0,test,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O +555336,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3cc(O)c(O)cc3)O[C@H](CO)[C@H]2OC(=O)/C=C/c2cc(O)c(O)cc2)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O,804.29207,[M+NH4]+,20.0,test,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O +555337,CC1OC(OC2C(O)C(COC(=O)/C=C/c3cc(O)c(O)cc3)OC(OCCc3cc(O)c(O)cc3)C2O)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O,804.29207,[M+NH4]+,20.0,test,CC1OC(OC2C(O)C(COC(=O)/C=C/c3ccc(O)c(O)c3)OC(OCCc3ccc(O)c(O)c3)C2O)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O +555338,CC1OC(OC2C(O)C(COC(=O)/C=C/c3cc(O)c(O)cc3)OC(OCCc3cc(O)c(O)cc3)C2O)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O,804.29207,[M+NH4]+,20.0,test,CC1OC(OC2C(O)C(COC(=O)/C=C/c3ccc(O)c(O)c3)OC(OCCc3ccc(O)c(O)c3)C2O)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O +555339,CC1OC(OC2C(O)C(COC(=O)/C=C/c3cc(O)c(O)cc3)OC(OCCc3cc(O)c(O)cc3)C2O)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O,804.29207,[M+NH4]+,60.0,test,CC1OC(OC2C(O)C(COC(=O)/C=C/c3ccc(O)c(O)c3)OC(OCCc3ccc(O)c(O)c3)C2O)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O +555340,CC1OC(OC2C(O)C(COC(=O)/C=C/c3cc(O)c(O)cc3)OC(OCCc3cc(O)c(O)cc3)C2O)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O,804.29207,[M+NH4]+,15.0,test,CC1OC(OC2C(O)C(COC(=O)/C=C/c3ccc(O)c(O)c3)OC(OCCc3ccc(O)c(O)c3)C2O)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O +555341,CC1OC(OC2C(O)C(COC(=O)/C=C/c3cc(O)c(O)cc3)OC(OCCc3cc(O)c(O)cc3)C2O)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O,804.29207,[M+NH4]+,20.0,test,CC1OC(OC2C(O)C(COC(=O)/C=C/c3ccc(O)c(O)c3)OC(OCCc3ccc(O)c(O)c3)C2O)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O +555342,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3cc(O)c(O)cc3)O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2OC(=O)/C=C/c2cc(O)c(O)cc2)[C@H](O)[C@H](O)[C@H]1O,804.29207,[M+NH4]+,20.0,test,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O +555343,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3cc(O)c(O)cc3)O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2OC(=O)/C=C/c2cc(O)c(O)cc2)[C@H](O)[C@H](O)[C@H]1O,804.29207,[M+NH4]+,20.0,test,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O +555344,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3cc(O)c(O)cc3)O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2OC(=O)/C=C/c2cc(O)c(O)cc2)[C@H](O)[C@H](O)[C@H]1O,804.29207,[M+NH4]+,60.0,test,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O +555345,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3cc(O)c(O)cc3)O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2OC(=O)/C=C/c2cc(O)c(O)cc2)[C@H](O)[C@H](O)[C@H]1O,804.29207,[M+NH4]+,15.0,test,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O +555346,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3cc(O)c(O)cc3)O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2OC(=O)/C=C/c2cc(O)c(O)cc2)[C@H](O)[C@H](O)[C@H]1O,804.29207,[M+NH4]+,20.0,test,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O +555347,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3cc(O)c(O)cc3)O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2OC(=O)/C=C/c2cc(O)c(O)cc2)[C@H](O)[C@H](O)[C@H]1O,804.29207,[M+NH4]+,60.0,test,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O +555348,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3cc(O)c(O)cc3)O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2OC(=O)/C=C/c2cc(O)c(O)cc2)[C@H](O)[C@H](O)[C@H]1O,804.29207,[M+NH4]+,15.0,test,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O +555349,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3cc(O)c(O)cc3)O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2OC(=O)/C=C/c2cc(O)c(O)cc2)[C@H](O)[C@H](O)[C@H]1O,804.29207,[M+NH4]+,20.0,test,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O +555350,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O,785.25097,[M-H]-,20.0,test,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O +555351,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O,785.25097,[M-H]-,20.0,test,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O +555352,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O,785.25097,[M-H]-,45.0,test,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O +555353,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O,785.25097,[M-H]-,60.0,test,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O +555354,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O,785.25097,[M-H]-,20.0,test,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O +555355,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O,785.25097,[M-H]-,45.0,test,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O +555356,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O,785.25097,[M-H]-,60.0,test,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O +555357,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O,785.25097,[M-H]-,20.0,test,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O +555358,C[C@@H]1O[C@@H](O[C@H]2[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](OC(=O)/C=C/c3ccc(O)c(O)c3)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,785.25097,[M-H]-,20.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](OC(=O)/C=C/c3ccc(O)c(O)c3)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O +555359,C[C@@H]1O[C@@H](O[C@H]2[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](OC(=O)/C=C/c3ccc(O)c(O)c3)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,785.25097,[M-H]-,20.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](OC(=O)/C=C/c3ccc(O)c(O)c3)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O +555360,C[C@@H]1O[C@@H](O[C@H]2[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](OC(=O)/C=C/c3ccc(O)c(O)c3)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,785.25097,[M-H]-,45.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](OC(=O)/C=C/c3ccc(O)c(O)c3)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O +555361,C[C@@H]1O[C@@H](O[C@H]2[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](OC(=O)/C=C/c3ccc(O)c(O)c3)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,785.25097,[M-H]-,60.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](OC(=O)/C=C/c3ccc(O)c(O)c3)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O +555362,C[C@@H]1O[C@@H](O[C@H]2[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](OC(=O)/C=C/c3ccc(O)c(O)c3)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,785.25097,[M-H]-,60.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](OC(=O)/C=C/c3ccc(O)c(O)c3)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O +555363,C[C@@H]1O[C@@H](O[C@H]2[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](OC(=O)/C=C/c3ccc(O)c(O)c3)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,785.25097,[M-H]-,45.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](OC(=O)/C=C/c3ccc(O)c(O)c3)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O +555364,C[C@@H]1O[C@@H](O[C@H]2[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](OC(=O)/C=C/c3ccc(O)c(O)c3)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,821.22764,[M+Cl]-,20.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](OC(=O)/C=C/c3ccc(O)c(O)c3)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O +555365,C[C@@H]1O[C@@H](O[C@H]2[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](OC(=O)/C=C/c3ccc(O)c(O)c3)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,821.22764,[M+Cl]-,60.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](OC(=O)/C=C/c3ccc(O)c(O)c3)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O +555366,C[C@@H]1O[C@@H](O[C@H]2[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](OC(=O)/C=C/c3ccc(O)c(O)c3)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,787.26552,[M+H]+,20.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](OC(=O)/C=C/c3ccc(O)c(O)c3)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O +555367,C[C@@H]1O[C@@H](O[C@H]2[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](OC(=O)/C=C/c3ccc(O)c(O)c3)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,787.26552,[M+H]+,20.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](OC(=O)/C=C/c3ccc(O)c(O)c3)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O +555368,C[C@@H]1O[C@@H](O[C@H]2[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](OC(=O)/C=C/c3ccc(O)c(O)c3)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,787.26552,[M+H]+,60.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](OC(=O)/C=C/c3ccc(O)c(O)c3)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O +555369,C[C@@H]1O[C@@H](O[C@H]2[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](OC(=O)/C=C/c3ccc(O)c(O)c3)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,787.26552,[M+H]+,15.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](OC(=O)/C=C/c3ccc(O)c(O)c3)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O +555370,C[C@@H]1O[C@@H](O[C@H]2[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](OC(=O)/C=C/c3ccc(O)c(O)c3)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,787.26552,[M+H]+,20.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](OC(=O)/C=C/c3ccc(O)c(O)c3)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O +555371,C[C@@H]1O[C@@H](O[C@H]2[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](OC(=O)/C=C/c3ccc(O)c(O)c3)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,804.29207,[M+NH4]+,20.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](OC(=O)/C=C/c3ccc(O)c(O)c3)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O +555372,C[C@@H]1O[C@@H](O[C@H]2[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](OC(=O)/C=C/c3ccc(O)c(O)c3)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,804.29207,[M+NH4]+,20.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](OC(=O)/C=C/c3ccc(O)c(O)c3)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O +555373,C[C@@H]1O[C@@H](O[C@H]2[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](OC(=O)/C=C/c3ccc(O)c(O)c3)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,804.29207,[M+NH4]+,60.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](OC(=O)/C=C/c3ccc(O)c(O)c3)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O +555374,C[C@@H]1O[C@@H](O[C@H]2[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](OC(=O)/C=C/c3ccc(O)c(O)c3)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,804.29207,[M+NH4]+,15.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](OC(=O)/C=C/c3ccc(O)c(O)c3)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O +555375,C[C@@H]1O[C@@H](O[C@H]2[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](OC(=O)/C=C/c3ccc(O)c(O)c3)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,804.29207,[M+NH4]+,20.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](OC(=O)/C=C/c3ccc(O)c(O)c3)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O +555376,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O,787.26552,[M+H]+,20.0,test,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O +555377,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O,787.26552,[M+H]+,20.0,test,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O +555378,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O,787.26552,[M+H]+,60.0,test,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O +555379,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O,787.26552,[M+H]+,15.0,test,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O +555380,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O,787.26552,[M+H]+,20.0,test,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O +555381,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O,804.29207,[M+NH4]+,20.0,test,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O +555382,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O,804.29207,[M+NH4]+,20.0,test,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O +555383,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O,804.29207,[M+NH4]+,60.0,test,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O +555384,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O,804.29207,[M+NH4]+,15.0,test,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O +555385,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O,804.29207,[M+NH4]+,20.0,test,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O +555386,C[C@@H]1O[C@@H](OC2CCC3(C=O)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)C(O)CC43O)C2)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,757.32882,[M+FA]-,20.0,test,C[C@@H]1O[C@@H](OC2CCC3(C=O)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)C(O)CC43O)C2)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +555387,C[C@@H]1O[C@@H](OC2CCC3(C=O)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)C(O)CC43O)C2)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,757.32882,[M+FA]-,20.0,test,C[C@@H]1O[C@@H](OC2CCC3(C=O)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)C(O)CC43O)C2)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +555388,C[C@@H]1O[C@@H](OC2CCC3(C=O)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)C(O)CC43O)C2)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,757.32882,[M+FA]-,60.0,test,C[C@@H]1O[C@@H](OC2CCC3(C=O)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)C(O)CC43O)C2)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +555389,C[C@@H]1O[C@@H](OC2CCC3(C=O)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)C(O)CC43O)C2)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,757.32882,[M+FA]-,15.0,test,C[C@@H]1O[C@@H](OC2CCC3(C=O)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)C(O)CC43O)C2)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +555390,C[C@@H]1O[C@@H](OC2CCC3(C=O)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)C(O)CC43O)C2)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,757.32882,[M+FA]-,20.0,test,C[C@@H]1O[C@@H](OC2CCC3(C=O)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)C(O)CC43O)C2)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +555391,C[C@@H]1O[C@@H](OC2CCC3(C=O)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)C(O)CC43O)C2)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,730.36444,[M+NH4]+,20.0,test,C[C@@H]1O[C@@H](OC2CCC3(C=O)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)C(O)CC43O)C2)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +555392,C[C@@H]1O[C@@H](OC2CCC3(C=O)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)C(O)CC43O)C2)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,730.36444,[M+NH4]+,20.0,test,C[C@@H]1O[C@@H](OC2CCC3(C=O)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)C(O)CC43O)C2)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +555393,C[C@@H]1O[C@@H](OC2CCC3(C=O)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)C(O)CC43O)C2)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,730.36444,[M+NH4]+,20.0,test,C[C@@H]1O[C@@H](OC2CCC3(C=O)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)C(O)CC43O)C2)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +555394,C[C@@H]1O[C@@H](OC2CCC3(C=O)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)C(O)CC43O)C2)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,730.36444,[M+NH4]+,20.0,test,C[C@@H]1O[C@@H](OC2CCC3(C=O)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)C(O)CC43O)C2)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +555395,CC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(OC(=O)CCC(=O)O)c(C(C)(C)C)c1,615.31834,[M-H]-,20.0,test,CC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(OC(=O)CCC(=O)O)c(C(C)(C)C)c1 +555396,CC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(OC(=O)CCC(=O)O)c(C(C)(C)C)c1,615.31834,[M-H]-,20.0,test,CC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(OC(=O)CCC(=O)O)c(C(C)(C)C)c1 +555397,CC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(OC(=O)CCC(=O)O)c(C(C)(C)C)c1,615.31834,[M-H]-,60.0,test,CC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(OC(=O)CCC(=O)O)c(C(C)(C)C)c1 +555398,CC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(OC(=O)CCC(=O)O)c(C(C)(C)C)c1,615.31834,[M-H]-,15.0,test,CC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(OC(=O)CCC(=O)O)c(C(C)(C)C)c1 +555399,CC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(OC(=O)CCC(=O)O)c(C(C)(C)C)c1,615.31834,[M-H]-,20.0,test,CC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(OC(=O)CCC(=O)O)c(C(C)(C)C)c1 +555400,CC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(OC(=O)CCC(=O)O)c(C(C)(C)C)c1,634.35944,[M+NH4]+,15.0,test,CC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(OC(=O)CCC(=O)O)c(C(C)(C)C)c1 +555401,CC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(OC(=O)CCC(=O)O)c(C(C)(C)C)c1,634.35944,[M+NH4]+,15.0,test,CC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(OC(=O)CCC(=O)O)c(C(C)(C)C)c1 +555402,CC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(OC(=O)CCC(=O)O)c(C(C)(C)C)c1,634.35944,[M+NH4]+,20.0,test,CC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(OC(=O)CCC(=O)O)c(C(C)(C)C)c1 +555403,CC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(OC(=O)CCC(=O)O)c(C(C)(C)C)c1,634.35944,[M+NH4]+,60.0,test,CC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(OC(=O)CCC(=O)O)c(C(C)(C)C)c1 +555404,CC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(OC(=O)CCC(=O)O)c(C(C)(C)C)c1,634.35944,[M+NH4]+,15.0,test,CC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(OC(=O)CCC(=O)O)c(C(C)(C)C)c1 +555405,CC1(C)CC[C@]2(C(=O)O)CCC3=C(CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(C(=O)O)[C@@H]5CC[C@@]34C)[C@@H]2C1,649.35934,[M-H]-,20.0,test,CC1(C)CC[C@]2(C(=O)O)CCC3=C(CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(C(=O)O)[C@@H]5CC[C@@]34C)[C@@H]2C1 +555406,CC1(C)CC[C@]2(C(=O)O)CCC3=C(CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(C(=O)O)[C@@H]5CC[C@@]34C)[C@@H]2C1,649.35934,[M-H]-,20.0,test,CC1(C)CC[C@]2(C(=O)O)CCC3=C(CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(C(=O)O)[C@@H]5CC[C@@]34C)[C@@H]2C1 +555407,CC1(C)CC[C@]2(C(=O)O)CCC3=C(CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(C(=O)O)[C@@H]5CC[C@@]34C)[C@@H]2C1,649.35934,[M-H]-,60.0,test,CC1(C)CC[C@]2(C(=O)O)CCC3=C(CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(C(=O)O)[C@@H]5CC[C@@]34C)[C@@H]2C1 +555408,CC1(C)CC[C@]2(C(=O)O)CCC3=C(CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(C(=O)O)[C@@H]5CC[C@@]34C)[C@@H]2C1,649.35934,[M-H]-,30.0,test,CC1(C)CC[C@]2(C(=O)O)CCC3=C(CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(C(=O)O)[C@@H]5CC[C@@]34C)[C@@H]2C1 +555409,CC1(C)CC[C@]2(C(=O)O)CCC3=C(CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(C(=O)O)[C@@H]5CC[C@@]34C)[C@@H]2C1,649.35934,[M-H]-,20.0,test,CC1(C)CC[C@]2(C(=O)O)CCC3=C(CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(C(=O)O)[C@@H]5CC[C@@]34C)[C@@H]2C1 +555410,CC1(C)CC[C@]2(C(=O)O)CCC3=C(CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(C(=O)O)[C@@H]5CC[C@@]34C)[C@@H]2C1,649.35934,[M-H]-,30.0,test,CC1(C)CC[C@]2(C(=O)O)CCC3=C(CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(C(=O)O)[C@@H]5CC[C@@]34C)[C@@H]2C1 +555411,CC1(C)CC[C@]2(C(=O)O)CCC3=C(CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(C(=O)O)[C@@H]5CC[C@@]34C)[C@@H]2C1,649.35934,[M-H]-,60.0,test,CC1(C)CC[C@]2(C(=O)O)CCC3=C(CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(C(=O)O)[C@@H]5CC[C@@]34C)[C@@H]2C1 +555412,CC1(C)CC[C@]2(C(=O)O)CCC3=C(CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(C(=O)O)[C@@H]5CC[C@@]34C)[C@@H]2C1,649.35934,[M-H]-,20.0,test,CC1(C)CC[C@]2(C(=O)O)CCC3=C(CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(C(=O)O)[C@@H]5CC[C@@]34C)[C@@H]2C1 +555413,C=CC(=O)Nc1cc2c(cc1)[nH]c(=O)n2C1CCN(Cc2ccc(-c3c(-c4ccccc4)cc4c(=O)[nH]ccc4n3)cc2)CC1,595.24631,[M-H]-,20.0,test,C=CC(=O)Nc1ccc2[nH]c(=O)n(C3CCN(Cc4ccc(-c5nc6cc[nH]c(=O)c6cc5-c5ccccc5)cc4)CC3)c2c1 +555414,C=CC(=O)Nc1cc2c(cc1)[nH]c(=O)n2C1CCN(Cc2ccc(-c3c(-c4ccccc4)cc4c(=O)[nH]ccc4n3)cc2)CC1,595.24631,[M-H]-,20.0,test,C=CC(=O)Nc1ccc2[nH]c(=O)n(C3CCN(Cc4ccc(-c5nc6cc[nH]c(=O)c6cc5-c5ccccc5)cc4)CC3)c2c1 +555415,C=CC(=O)Nc1cc2c(cc1)[nH]c(=O)n2C1CCN(Cc2ccc(-c3c(-c4ccccc4)cc4c(=O)[nH]ccc4n3)cc2)CC1,595.24631,[M-H]-,60.0,test,C=CC(=O)Nc1ccc2[nH]c(=O)n(C3CCN(Cc4ccc(-c5nc6cc[nH]c(=O)c6cc5-c5ccccc5)cc4)CC3)c2c1 +555416,C=CC(=O)Nc1cc2c(cc1)[nH]c(=O)n2C1CCN(Cc2ccc(-c3c(-c4ccccc4)cc4c(=O)[nH]ccc4n3)cc2)CC1,595.24631,[M-H]-,20.0,test,C=CC(=O)Nc1ccc2[nH]c(=O)n(C3CCN(Cc4ccc(-c5nc6cc[nH]c(=O)c6cc5-c5ccccc5)cc4)CC3)c2c1 +555417,C=CC(=O)Nc1cc2c(cc1)[nH]c(=O)n2C1CCN(Cc2ccc(-c3c(-c4ccccc4)cc4c(=O)[nH]ccc4n3)cc2)CC1,595.24631,[M-H]-,60.0,test,C=CC(=O)Nc1ccc2[nH]c(=O)n(C3CCN(Cc4ccc(-c5nc6cc[nH]c(=O)c6cc5-c5ccccc5)cc4)CC3)c2c1 +555418,C=CC(=O)Nc1cc2c(cc1)[nH]c(=O)n2C1CCN(Cc2ccc(-c3c(-c4ccccc4)cc4c(=O)[nH]ccc4n3)cc2)CC1,641.25179,[M+FA]-,20.0,test,C=CC(=O)Nc1ccc2[nH]c(=O)n(C3CCN(Cc4ccc(-c5nc6cc[nH]c(=O)c6cc5-c5ccccc5)cc4)CC3)c2c1 +555419,C=CC(=O)Nc1cc2c(cc1)[nH]c(=O)n2C1CCN(Cc2ccc(-c3c(-c4ccccc4)cc4c(=O)[nH]ccc4n3)cc2)CC1,641.25179,[M+FA]-,20.0,test,C=CC(=O)Nc1ccc2[nH]c(=O)n(C3CCN(Cc4ccc(-c5nc6cc[nH]c(=O)c6cc5-c5ccccc5)cc4)CC3)c2c1 +555420,C=CC(=O)Nc1cc2c(cc1)[nH]c(=O)n2C1CCN(Cc2ccc(-c3c(-c4ccccc4)cc4c(=O)[nH]ccc4n3)cc2)CC1,641.25179,[M+FA]-,60.0,test,C=CC(=O)Nc1ccc2[nH]c(=O)n(C3CCN(Cc4ccc(-c5nc6cc[nH]c(=O)c6cc5-c5ccccc5)cc4)CC3)c2c1 +555421,C=CC(=O)Nc1cc2c(cc1)[nH]c(=O)n2C1CCN(Cc2ccc(-c3c(-c4ccccc4)cc4c(=O)[nH]ccc4n3)cc2)CC1,641.25179,[M+FA]-,15.0,test,C=CC(=O)Nc1ccc2[nH]c(=O)n(C3CCN(Cc4ccc(-c5nc6cc[nH]c(=O)c6cc5-c5ccccc5)cc4)CC3)c2c1 +555422,C=CC(=O)Nc1cc2c(cc1)[nH]c(=O)n2C1CCN(Cc2ccc(-c3c(-c4ccccc4)cc4c(=O)[nH]ccc4n3)cc2)CC1,641.25179,[M+FA]-,20.0,test,C=CC(=O)Nc1ccc2[nH]c(=O)n(C3CCN(Cc4ccc(-c5nc6cc[nH]c(=O)c6cc5-c5ccccc5)cc4)CC3)c2c1 +555423,C=CC(=O)Nc1cc2c(cc1)[nH]c(=O)n2C1CCN(Cc2ccc(-c3c(-c4ccccc4)cc4c(=O)[nH]ccc4n3)cc2)CC1,597.26087,[M+H]+,20.0,test,C=CC(=O)Nc1ccc2[nH]c(=O)n(C3CCN(Cc4ccc(-c5nc6cc[nH]c(=O)c6cc5-c5ccccc5)cc4)CC3)c2c1 +555424,C=CC(=O)Nc1cc2c(cc1)[nH]c(=O)n2C1CCN(Cc2ccc(-c3c(-c4ccccc4)cc4c(=O)[nH]ccc4n3)cc2)CC1,597.26087,[M+H]+,20.0,test,C=CC(=O)Nc1ccc2[nH]c(=O)n(C3CCN(Cc4ccc(-c5nc6cc[nH]c(=O)c6cc5-c5ccccc5)cc4)CC3)c2c1 +555425,C=CC(=O)Nc1cc2c(cc1)[nH]c(=O)n2C1CCN(Cc2ccc(-c3c(-c4ccccc4)cc4c(=O)[nH]ccc4n3)cc2)CC1,597.26087,[M+H]+,60.0,test,C=CC(=O)Nc1ccc2[nH]c(=O)n(C3CCN(Cc4ccc(-c5nc6cc[nH]c(=O)c6cc5-c5ccccc5)cc4)CC3)c2c1 +555426,C=CC(=O)Nc1cc2c(cc1)[nH]c(=O)n2C1CCN(Cc2ccc(-c3c(-c4ccccc4)cc4c(=O)[nH]ccc4n3)cc2)CC1,597.26087,[M+H]+,20.0,test,C=CC(=O)Nc1ccc2[nH]c(=O)n(C3CCN(Cc4ccc(-c5nc6cc[nH]c(=O)c6cc5-c5ccccc5)cc4)CC3)c2c1 +555427,C=CC(=O)Nc1cc2c(cc1)[nH]c(=O)n2C1CCN(Cc2ccc(-c3c(-c4ccccc4)cc4c(=O)[nH]ccc4n3)cc2)CC1,597.26087,[M+H]+,45.0,test,C=CC(=O)Nc1ccc2[nH]c(=O)n(C3CCN(Cc4ccc(-c5nc6cc[nH]c(=O)c6cc5-c5ccccc5)cc4)CC3)c2c1 +555428,C#CC(F)(F)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(-c4c(C)cc(C)cc4C)cc3)C[C@@]21C,585.28219,[M+FA]-,20.0,test,C#CC(F)(F)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(-c4c(C)cc(C)cc4C)cc3)C[C@@]21C +555429,C#CC(F)(F)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(-c4c(C)cc(C)cc4C)cc3)C[C@@]21C,585.28219,[M+FA]-,15.0,test,C#CC(F)(F)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(-c4c(C)cc(C)cc4C)cc3)C[C@@]21C +555430,C#CC(F)(F)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(-c4c(C)cc(C)cc4C)cc3)C[C@@]21C,585.28219,[M+FA]-,20.0,test,C#CC(F)(F)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(-c4c(C)cc(C)cc4C)cc3)C[C@@]21C +555431,C#CC(F)(F)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(-c4c(C)cc(C)cc4C)cc3)C[C@@]21C,541.29126,[M+H]+,30.0,test,C#CC(F)(F)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(-c4c(C)cc(C)cc4C)cc3)C[C@@]21C +555432,C#CC(F)(F)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(-c4c(C)cc(C)cc4C)cc3)C[C@@]21C,541.29126,[M+H]+,30.0,test,C#CC(F)(F)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(-c4c(C)cc(C)cc4C)cc3)C[C@@]21C +555433,C#CC(F)(F)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(-c4c(C)cc(C)cc4C)cc3)C[C@@]21C,541.29126,[M+H]+,20.0,test,C#CC(F)(F)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(-c4c(C)cc(C)cc4C)cc3)C[C@@]21C +555434,C#CC(F)(F)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(-c4c(C)cc(C)cc4C)cc3)C[C@@]21C,541.29126,[M+H]+,60.0,test,C#CC(F)(F)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(-c4c(C)cc(C)cc4C)cc3)C[C@@]21C +555435,C#CC(F)(F)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(-c4c(C)cc(C)cc4C)cc3)C[C@@]21C,541.29126,[M+H]+,30.0,test,C#CC(F)(F)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(-c4c(C)cc(C)cc4C)cc3)C[C@@]21C +555436,COc1cc(O)c(C(=O)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(C)=O)c(C(=O)Oc3cc(O)c(C(=O)NC(C)C(=O)O)c(C)c3)c(C)c2)c(C)c1,756.21452,[M-H]-,20.0,test,COc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)Oc3cc(C)c(C(=O)NC(C)C(=O)O)c(O)c3)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(C)=O)c2)c(O)c1 +555437,COc1cc(O)c(C(=O)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(C)=O)c(C(=O)Oc3cc(O)c(C(=O)NC(C)C(=O)O)c(C)c3)c(C)c2)c(C)c1,756.21452,[M-H]-,20.0,test,COc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)Oc3cc(C)c(C(=O)NC(C)C(=O)O)c(O)c3)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(C)=O)c2)c(O)c1 +555438,COc1cc(O)c(C(=O)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(C)=O)c(C(=O)Oc3cc(O)c(C(=O)NC(C)C(=O)O)c(C)c3)c(C)c2)c(C)c1,756.21452,[M-H]-,60.0,test,COc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)Oc3cc(C)c(C(=O)NC(C)C(=O)O)c(O)c3)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(C)=O)c2)c(O)c1 +555439,COc1cc(O)c(C(=O)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(C)=O)c(C(=O)Oc3cc(O)c(C(=O)NC(C)C(=O)O)c(C)c3)c(C)c2)c(C)c1,756.21452,[M-H]-,30.0,test,COc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)Oc3cc(C)c(C(=O)NC(C)C(=O)O)c(O)c3)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(C)=O)c2)c(O)c1 +555440,COc1cc(O)c(C(=O)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(C)=O)c(C(=O)Oc3cc(O)c(C(=O)NC(C)C(=O)O)c(C)c3)c(C)c2)c(C)c1,756.21452,[M-H]-,20.0,test,COc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)Oc3cc(C)c(C(=O)NC(C)C(=O)O)c(O)c3)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(C)=O)c2)c(O)c1 +555441,COc1cc(O)c(C(=O)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(C)=O)c(C(=O)Oc3cc(O)c(C(=O)NC(C)C(=O)O)c(C)c3)c(C)c2)c(C)c1,756.21452,[M-H]-,60.0,test,COc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)Oc3cc(C)c(C(=O)NC(C)C(=O)O)c(O)c3)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(C)=O)c2)c(O)c1 +555442,COc1cc(O)c(C(=O)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(C)=O)c(C(=O)Oc3cc(O)c(C(=O)NC(C)C(=O)O)c(C)c3)c(C)c2)c(C)c1,756.21452,[M-H]-,30.0,test,COc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)Oc3cc(C)c(C(=O)NC(C)C(=O)O)c(O)c3)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(C)=O)c2)c(O)c1 +555443,COc1cc(O)c(C(=O)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(C)=O)c(C(=O)Oc3cc(O)c(C(=O)NC(C)C(=O)O)c(C)c3)c(C)c2)c(C)c1,756.21452,[M-H]-,20.0,test,COc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)Oc3cc(C)c(C(=O)NC(C)C(=O)O)c(O)c3)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(C)=O)c2)c(O)c1 +555444,COc1cc(O)c(C(=O)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(C)=O)c(C(=O)Oc3cc(O)c(C(=O)NC(C)C(=O)O)c(C)c3)c(C)c2)c(C)c1,758.22908,[M+H]+,20.0,test,COc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)Oc3cc(C)c(C(=O)NC(C)C(=O)O)c(O)c3)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(C)=O)c2)c(O)c1 +555445,COc1cc(O)c(C(=O)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(C)=O)c(C(=O)Oc3cc(O)c(C(=O)NC(C)C(=O)O)c(C)c3)c(C)c2)c(C)c1,758.22908,[M+H]+,20.0,test,COc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)Oc3cc(C)c(C(=O)NC(C)C(=O)O)c(O)c3)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(C)=O)c2)c(O)c1 +555446,COc1cc(O)c(C(=O)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(C)=O)c(C(=O)Oc3cc(O)c(C(=O)NC(C)C(=O)O)c(C)c3)c(C)c2)c(C)c1,758.22908,[M+H]+,60.0,test,COc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)Oc3cc(C)c(C(=O)NC(C)C(=O)O)c(O)c3)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(C)=O)c2)c(O)c1 +555447,COc1cc(O)c(C(=O)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(C)=O)c(C(=O)Oc3cc(O)c(C(=O)NC(C)C(=O)O)c(C)c3)c(C)c2)c(C)c1,758.22908,[M+H]+,15.0,test,COc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)Oc3cc(C)c(C(=O)NC(C)C(=O)O)c(O)c3)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(C)=O)c2)c(O)c1 +555448,COc1cc(O)c(C(=O)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(C)=O)c(C(=O)Oc3cc(O)c(C(=O)NC(C)C(=O)O)c(C)c3)c(C)c2)c(C)c1,758.22908,[M+H]+,20.0,test,COc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)Oc3cc(C)c(C(=O)NC(C)C(=O)O)c(O)c3)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(C)=O)c2)c(O)c1 +555449,COc1cc(O)c(C(=O)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(C)=O)c(C(=O)Oc3cc(O)c(C(=O)NC(C)C(=O)O)c(C)c3)c(C)c2)c(C)c1,758.22908,[M+H]+,60.0,test,COc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)Oc3cc(C)c(C(=O)NC(C)C(=O)O)c(O)c3)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(C)=O)c2)c(O)c1 +555450,COc1cc(O)c(C(=O)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(C)=O)c(C(=O)Oc3cc(O)c(C(=O)NC(C)C(=O)O)c(C)c3)c(C)c2)c(C)c1,758.22908,[M+H]+,15.0,test,COc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)Oc3cc(C)c(C(=O)NC(C)C(=O)O)c(O)c3)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(C)=O)c2)c(O)c1 +555451,COc1cc(O)c(C(=O)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(C)=O)c(C(=O)Oc3cc(O)c(C(=O)NC(C)C(=O)O)c(C)c3)c(C)c2)c(C)c1,758.22908,[M+H]+,20.0,test,COc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)Oc3cc(C)c(C(=O)NC(C)C(=O)O)c(O)c3)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(C)=O)c2)c(O)c1 +555452,CC(C)(/C=C(\C#N)C(=O)N1CCC[C@@H](n2nc(-c3c(F)cc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1)N1CCN(C2COC2)CC1,664.31654,[M-H]-,20.0,test,CC(C)(/C=C(\C#N)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3F)c3c(N)ncnc32)C1)N1CCN(C2COC2)CC1 +555453,CC(C)(/C=C(\C#N)C(=O)N1CCC[C@@H](n2nc(-c3c(F)cc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1)N1CCN(C2COC2)CC1,664.31654,[M-H]-,20.0,test,CC(C)(/C=C(\C#N)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3F)c3c(N)ncnc32)C1)N1CCN(C2COC2)CC1 +555454,CC(C)(/C=C(\C#N)C(=O)N1CCC[C@@H](n2nc(-c3c(F)cc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1)N1CCN(C2COC2)CC1,664.31654,[M-H]-,60.0,test,CC(C)(/C=C(\C#N)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3F)c3c(N)ncnc32)C1)N1CCN(C2COC2)CC1 +555455,CC(C)(/C=C(\C#N)C(=O)N1CCC[C@@H](n2nc(-c3c(F)cc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1)N1CCN(C2COC2)CC1,664.31654,[M-H]-,30.0,test,CC(C)(/C=C(\C#N)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3F)c3c(N)ncnc32)C1)N1CCN(C2COC2)CC1 +555456,CC(C)(/C=C(\C#N)C(=O)N1CCC[C@@H](n2nc(-c3c(F)cc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1)N1CCN(C2COC2)CC1,664.31654,[M-H]-,20.0,test,CC(C)(/C=C(\C#N)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3F)c3c(N)ncnc32)C1)N1CCN(C2COC2)CC1 +555457,CC(C)(/C=C(\C#N)C(=O)N1CCC[C@@H](n2nc(-c3c(F)cc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1)N1CCN(C2COC2)CC1,666.33109,[M+H]+,20.0,test,CC(C)(/C=C(\C#N)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3F)c3c(N)ncnc32)C1)N1CCN(C2COC2)CC1 +555458,CC(C)(/C=C(\C#N)C(=O)N1CCC[C@@H](n2nc(-c3c(F)cc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1)N1CCN(C2COC2)CC1,666.33109,[M+H]+,20.0,test,CC(C)(/C=C(\C#N)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3F)c3c(N)ncnc32)C1)N1CCN(C2COC2)CC1 +555459,CC(C)(/C=C(\C#N)C(=O)N1CCC[C@@H](n2nc(-c3c(F)cc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1)N1CCN(C2COC2)CC1,666.33109,[M+H]+,60.0,test,CC(C)(/C=C(\C#N)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3F)c3c(N)ncnc32)C1)N1CCN(C2COC2)CC1 +555460,CC(C)(/C=C(\C#N)C(=O)N1CCC[C@@H](n2nc(-c3c(F)cc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1)N1CCN(C2COC2)CC1,666.33109,[M+H]+,30.0,test,CC(C)(/C=C(\C#N)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3F)c3c(N)ncnc32)C1)N1CCN(C2COC2)CC1 +555461,CC(C)(/C=C(\C#N)C(=O)N1CCC[C@@H](n2nc(-c3c(F)cc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1)N1CCN(C2COC2)CC1,666.33109,[M+H]+,20.0,test,CC(C)(/C=C(\C#N)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3F)c3c(N)ncnc32)C1)N1CCN(C2COC2)CC1 +555462,COc1c(O)cc(CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)[C@@H](OC(=O)/C=C/c3cc(OC)c(O)cc3)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2O)cc1,783.2717,[M-H]-,20.0,test,COc1ccc(CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)[C@@H](OC(=O)/C=C/c3ccc(O)c(OC)c3)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2O)cc1O +555463,COc1c(O)cc(CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)[C@@H](OC(=O)/C=C/c3cc(OC)c(O)cc3)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2O)cc1,783.2717,[M-H]-,20.0,test,COc1ccc(CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)[C@@H](OC(=O)/C=C/c3ccc(O)c(OC)c3)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2O)cc1O +555464,COc1c(O)cc(CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)[C@@H](OC(=O)/C=C/c3cc(OC)c(O)cc3)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2O)cc1,783.2717,[M-H]-,60.0,test,COc1ccc(CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)[C@@H](OC(=O)/C=C/c3ccc(O)c(OC)c3)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2O)cc1O +555465,COc1c(O)cc(CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)[C@@H](OC(=O)/C=C/c3cc(OC)c(O)cc3)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2O)cc1,783.2717,[M-H]-,30.0,test,COc1ccc(CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)[C@@H](OC(=O)/C=C/c3ccc(O)c(OC)c3)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2O)cc1O +555466,COc1c(O)cc(CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)[C@@H](OC(=O)/C=C/c3cc(OC)c(O)cc3)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2O)cc1,783.2717,[M-H]-,20.0,test,COc1ccc(CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)[C@@H](OC(=O)/C=C/c3ccc(O)c(OC)c3)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2O)cc1O +555467,COc1c(O)cc(CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)[C@@H](OC(=O)/C=C/c3cc(OC)c(O)cc3)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2O)cc1,783.2717,[M-H]-,60.0,test,COc1ccc(CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)[C@@H](OC(=O)/C=C/c3ccc(O)c(OC)c3)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2O)cc1O +555468,COc1c(O)cc(CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)[C@@H](OC(=O)/C=C/c3cc(OC)c(O)cc3)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2O)cc1,783.2717,[M-H]-,30.0,test,COc1ccc(CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)[C@@H](OC(=O)/C=C/c3ccc(O)c(OC)c3)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2O)cc1O +555469,COc1c(O)cc(CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)[C@@H](OC(=O)/C=C/c3cc(OC)c(O)cc3)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2O)cc1,783.2717,[M-H]-,20.0,test,COc1ccc(CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)[C@@H](OC(=O)/C=C/c3ccc(O)c(OC)c3)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2O)cc1O +555470,COc1c(O)cc(CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)[C@@H](OC(=O)/C=C/c3cc(OC)c(O)cc3)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2O)cc1,819.24838,[M+Cl]-,20.0,test,COc1ccc(CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)[C@@H](OC(=O)/C=C/c3ccc(O)c(OC)c3)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2O)cc1O +555471,COc1c(O)cc(CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)[C@@H](OC(=O)/C=C/c3cc(OC)c(O)cc3)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2O)cc1,819.24838,[M+Cl]-,20.0,test,COc1ccc(CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)[C@@H](OC(=O)/C=C/c3ccc(O)c(OC)c3)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2O)cc1O +555472,COc1c(O)cc(CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)[C@@H](OC(=O)/C=C/c3cc(OC)c(O)cc3)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2O)cc1,819.24838,[M+Cl]-,60.0,test,COc1ccc(CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)[C@@H](OC(=O)/C=C/c3ccc(O)c(OC)c3)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2O)cc1O +555473,COc1c(O)cc(CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)[C@@H](OC(=O)/C=C/c3cc(OC)c(O)cc3)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2O)cc1,819.24838,[M+Cl]-,15.0,test,COc1ccc(CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)[C@@H](OC(=O)/C=C/c3ccc(O)c(OC)c3)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2O)cc1O +555474,COc1c(O)cc(CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)[C@@H](OC(=O)/C=C/c3cc(OC)c(O)cc3)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2O)cc1,819.24838,[M+Cl]-,20.0,test,COc1ccc(CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)[C@@H](OC(=O)/C=C/c3ccc(O)c(OC)c3)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2O)cc1O +555475,COc1c(O)cc(CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)[C@@H](OC(=O)/C=C/c3cc(OC)c(O)cc3)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2O)cc1,829.27718,[M+FA]-,20.0,test,COc1ccc(CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)[C@@H](OC(=O)/C=C/c3ccc(O)c(OC)c3)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2O)cc1O +555476,COc1c(O)cc(CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)[C@@H](OC(=O)/C=C/c3cc(OC)c(O)cc3)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2O)cc1,829.27718,[M+FA]-,20.0,test,COc1ccc(CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)[C@@H](OC(=O)/C=C/c3ccc(O)c(OC)c3)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2O)cc1O +555477,COc1c(O)cc(CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)[C@@H](OC(=O)/C=C/c3cc(OC)c(O)cc3)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2O)cc1,829.27718,[M+FA]-,60.0,test,COc1ccc(CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)[C@@H](OC(=O)/C=C/c3ccc(O)c(OC)c3)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2O)cc1O +555478,COc1c(O)cc(CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)[C@@H](OC(=O)/C=C/c3cc(OC)c(O)cc3)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2O)cc1,829.27718,[M+FA]-,15.0,test,COc1ccc(CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)[C@@H](OC(=O)/C=C/c3ccc(O)c(OC)c3)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2O)cc1O +555479,COc1c(O)cc(CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)[C@@H](OC(=O)/C=C/c3cc(OC)c(O)cc3)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2O)cc1,829.27718,[M+FA]-,20.0,test,COc1ccc(CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)[C@@H](OC(=O)/C=C/c3ccc(O)c(OC)c3)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2O)cc1O +555480,COc1c(OC)cc(CCO[C@@H]2O[C@H](CO[C@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](OC(=O)/C=C/c3cc(O)c(O)cc3)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2O)cc1,783.2717,[M-H]-,20.0,test,COc1ccc(CCO[C@@H]2O[C@H](CO[C@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](OC(=O)/C=C/c3ccc(O)c(O)c3)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2O)cc1OC +555481,COc1c(OC)cc(CCO[C@@H]2O[C@H](CO[C@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](OC(=O)/C=C/c3cc(O)c(O)cc3)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2O)cc1,783.2717,[M-H]-,20.0,test,COc1ccc(CCO[C@@H]2O[C@H](CO[C@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](OC(=O)/C=C/c3ccc(O)c(O)c3)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2O)cc1OC +555482,COc1c(OC)cc(CCO[C@@H]2O[C@H](CO[C@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](OC(=O)/C=C/c3cc(O)c(O)cc3)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2O)cc1,783.2717,[M-H]-,60.0,test,COc1ccc(CCO[C@@H]2O[C@H](CO[C@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](OC(=O)/C=C/c3ccc(O)c(O)c3)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2O)cc1OC +555483,COc1c(OC)cc(CCO[C@@H]2O[C@H](CO[C@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](OC(=O)/C=C/c3cc(O)c(O)cc3)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2O)cc1,783.2717,[M-H]-,30.0,test,COc1ccc(CCO[C@@H]2O[C@H](CO[C@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](OC(=O)/C=C/c3ccc(O)c(O)c3)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2O)cc1OC +555484,COc1c(OC)cc(CCO[C@@H]2O[C@H](CO[C@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](OC(=O)/C=C/c3cc(O)c(O)cc3)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2O)cc1,783.2717,[M-H]-,20.0,test,COc1ccc(CCO[C@@H]2O[C@H](CO[C@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](OC(=O)/C=C/c3ccc(O)c(O)c3)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2O)cc1OC +555485,COc1c(OC)cc(CCO[C@@H]2O[C@H](CO[C@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](OC(=O)/C=C/c3cc(O)c(O)cc3)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2O)cc1,802.3128,[M+NH4]+,20.0,test,COc1ccc(CCO[C@@H]2O[C@H](CO[C@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](OC(=O)/C=C/c3ccc(O)c(O)c3)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2O)cc1OC +555486,COc1c(OC)cc(CCO[C@@H]2O[C@H](CO[C@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](OC(=O)/C=C/c3cc(O)c(O)cc3)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2O)cc1,802.3128,[M+NH4]+,20.0,test,COc1ccc(CCO[C@@H]2O[C@H](CO[C@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](OC(=O)/C=C/c3ccc(O)c(O)c3)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2O)cc1OC +555487,COc1c(OC)cc(CCO[C@@H]2O[C@H](CO[C@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](OC(=O)/C=C/c3cc(O)c(O)cc3)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2O)cc1,802.3128,[M+NH4]+,60.0,test,COc1ccc(CCO[C@@H]2O[C@H](CO[C@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](OC(=O)/C=C/c3ccc(O)c(O)c3)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2O)cc1OC +555488,COc1c(OC)cc(CCO[C@@H]2O[C@H](CO[C@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](OC(=O)/C=C/c3cc(O)c(O)cc3)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2O)cc1,802.3128,[M+NH4]+,15.0,test,COc1ccc(CCO[C@@H]2O[C@H](CO[C@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](OC(=O)/C=C/c3ccc(O)c(O)c3)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2O)cc1OC +555489,COc1c(OC)cc(CCO[C@@H]2O[C@H](CO[C@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](OC(=O)/C=C/c3cc(O)c(O)cc3)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2O)cc1,802.3128,[M+NH4]+,20.0,test,COc1ccc(CCO[C@@H]2O[C@H](CO[C@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](OC(=O)/C=C/c3ccc(O)c(O)c3)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2O)cc1OC +555490,COc1c(OC)cc(CCO[C@@H]2O[C@H](CO[C@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](OC(=O)/C=C/c3cc(O)c(O)cc3)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2O)cc1,802.3128,[M+NH4]+,60.0,test,COc1ccc(CCO[C@@H]2O[C@H](CO[C@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](OC(=O)/C=C/c3ccc(O)c(O)c3)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2O)cc1OC +555491,COc1c(OC)cc(CCO[C@@H]2O[C@H](CO[C@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](OC(=O)/C=C/c3cc(O)c(O)cc3)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2O)cc1,802.3128,[M+NH4]+,15.0,test,COc1ccc(CCO[C@@H]2O[C@H](CO[C@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](OC(=O)/C=C/c3ccc(O)c(O)c3)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2O)cc1OC +555492,COc1c(OC)cc(CCO[C@@H]2O[C@H](CO[C@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](OC(=O)/C=C/c3cc(O)c(O)cc3)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2O)cc1,802.3128,[M+NH4]+,20.0,test,COc1ccc(CCO[C@@H]2O[C@H](CO[C@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](OC(=O)/C=C/c3ccc(O)c(O)c3)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2O)cc1OC +555493,CC(C)(O)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C,721.34408,[M+FA]-,20.0,test,CC(C)(O)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C +555494,CC(C)(O)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C,721.34408,[M+FA]-,20.0,test,CC(C)(O)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C +555495,CC(C)(O)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C,721.34408,[M+FA]-,60.0,test,CC(C)(O)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C +555496,CC(C)(O)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C,721.34408,[M+FA]-,30.0,test,CC(C)(O)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C +555497,CC(C)(O)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C,694.3797,[M+NH4]+,20.0,test,CC(C)(O)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C +555498,CC(C)(O)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C,694.3797,[M+NH4]+,20.0,test,CC(C)(O)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C +555499,CC(C)(O)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C,694.3797,[M+NH4]+,60.0,test,CC(C)(O)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C +555500,CC(C)(O)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C,694.3797,[M+NH4]+,15.0,test,CC(C)(O)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C +555501,CC(C)(O)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C,694.3797,[M+NH4]+,20.0,test,CC(C)(O)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C +555502,CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O)CC1,680.41301,[M+H]+,20.0,test,CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O)CC1 +555503,CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O)CC1,680.41301,[M+H]+,20.0,test,CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O)CC1 +555504,CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O)CC1,680.41301,[M+H]+,60.0,test,CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O)CC1 +555505,CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O)CC1,680.41301,[M+H]+,30.0,test,CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O)CC1 +555506,CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O)CC1,680.41301,[M+H]+,20.0,test,CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O)CC1 +555507,CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1nccnc1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1,678.39846,[M-H]-,20.0,test,CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1 +555508,CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1nccnc1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1,678.39846,[M-H]-,20.0,test,CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1 +555509,CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1nccnc1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1,678.39846,[M-H]-,60.0,test,CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1 +555510,CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1nccnc1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1,678.39846,[M-H]-,30.0,test,CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1 +555511,CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1nccnc1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1,678.39846,[M-H]-,20.0,test,CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1 +555512,CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1nccnc1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1,678.39846,[M-H]-,60.0,test,CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1 +555513,CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1nccnc1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1,678.39846,[M-H]-,30.0,test,CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1 +555514,CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1nccnc1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1,678.39846,[M-H]-,20.0,test,CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1 +555515,CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1nccnc1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1,724.40393,[M+FA]-,20.0,test,CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1 +555516,CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1nccnc1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1,724.40393,[M+FA]-,20.0,test,CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1 +555517,CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1nccnc1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1,724.40393,[M+FA]-,60.0,test,CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1 +555518,CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1nccnc1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1,724.40393,[M+FA]-,15.0,test,CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1 +555519,CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1nccnc1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1,724.40393,[M+FA]-,20.0,test,CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1 +555520,CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1nccnc1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1,724.40393,[M+FA]-,60.0,test,CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1 +555521,CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1nccnc1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1,724.40393,[M+FA]-,15.0,test,CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1 +555522,CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1nccnc1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1,724.40393,[M+FA]-,20.0,test,CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1 +555523,CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O)CC1,678.39846,[M-H]-,20.0,test,CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O)CC1 +555524,CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O)CC1,678.39846,[M-H]-,20.0,test,CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O)CC1 +555525,CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O)CC1,678.39846,[M-H]-,60.0,test,CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O)CC1 +555526,CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O)CC1,678.39846,[M-H]-,20.0,test,CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O)CC1 +555527,CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O)CC1,678.39846,[M-H]-,45.0,test,CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O)CC1 +555528,CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O)CC1,678.39846,[M-H]-,60.0,test,CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O)CC1 +555529,CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O)CC1,678.39846,[M-H]-,20.0,test,CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O)CC1 +555530,CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O)CC1,678.39846,[M-H]-,45.0,test,CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O)CC1 +555531,CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O)CC1,680.41301,[M+H]+,20.0,test,CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O)CC1 +555532,CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O)CC1,680.41301,[M+H]+,20.0,test,CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O)CC1 +555533,CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O)CC1,680.41301,[M+H]+,60.0,test,CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O)CC1 +555534,CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O)CC1,680.41301,[M+H]+,30.0,test,CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O)CC1 +555535,CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O)CC1,680.41301,[M+H]+,20.0,test,CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O)CC1 +555536,CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O)CC1,680.41301,[M+H]+,60.0,test,CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O)CC1 +555537,CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O)CC1,680.41301,[M+H]+,30.0,test,CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O)CC1 +555538,CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O)CC1,680.41301,[M+H]+,20.0,test,CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O)CC1 +555539,CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1nccnc1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1,680.41301,[M+H]+,20.0,test,CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1 +555540,CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1nccnc1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1,680.41301,[M+H]+,20.0,test,CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1 +555541,CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1nccnc1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1,680.41301,[M+H]+,60.0,test,CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1 +555542,CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1nccnc1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1,680.41301,[M+H]+,15.0,test,CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1 +555543,CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1nccnc1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1,680.41301,[M+H]+,20.0,test,CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1 +555544,CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1nccnc1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1,680.41301,[M+H]+,60.0,test,CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1 +555545,CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1nccnc1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1,680.41301,[M+H]+,15.0,test,CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1 +555546,CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1nccnc1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1,680.41301,[M+H]+,20.0,test,CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1 +555547,CC(CC(O)C(O)C(C)(C)O)C1CCC2(C)C3CCC4C(C)(C(=O)OC5OC(CO)C(O)C(O)C5O)C(O)CC(O)C45CC35CCC12C,729.40668,[M+FA]-,20.0,test,CC(CC(O)C(O)C(C)(C)O)C1CCC2(C)C3CCC4C(C)(C(=O)OC5OC(CO)C(O)C(O)C5O)C(O)CC(O)C45CC35CCC12C +555548,CC(CC(O)C(O)C(C)(C)O)C1CCC2(C)C3CCC4C(C)(C(=O)OC5OC(CO)C(O)C(O)C5O)C(O)CC(O)C45CC35CCC12C,729.40668,[M+FA]-,20.0,test,CC(CC(O)C(O)C(C)(C)O)C1CCC2(C)C3CCC4C(C)(C(=O)OC5OC(CO)C(O)C(O)C5O)C(O)CC(O)C45CC35CCC12C +555549,CC(CC(O)C(O)C(C)(C)O)C1CCC2(C)C3CCC4C(C)(C(=O)OC5OC(CO)C(O)C(O)C5O)C(O)CC(O)C45CC35CCC12C,729.40668,[M+FA]-,60.0,test,CC(CC(O)C(O)C(C)(C)O)C1CCC2(C)C3CCC4C(C)(C(=O)OC5OC(CO)C(O)C(O)C5O)C(O)CC(O)C45CC35CCC12C +555550,CC(CC(O)C(O)C(C)(C)O)C1CCC2(C)C3CCC4C(C)(C(=O)OC5OC(CO)C(O)C(O)C5O)C(O)CC(O)C45CC35CCC12C,729.40668,[M+FA]-,30.0,test,CC(CC(O)C(O)C(C)(C)O)C1CCC2(C)C3CCC4C(C)(C(=O)OC5OC(CO)C(O)C(O)C5O)C(O)CC(O)C45CC35CCC12C +555551,CC(CC(O)C(O)C(C)(C)O)C1CCC2(C)C3CCC4C(C)(C(=O)OC5OC(CO)C(O)C(O)C5O)C(O)CC(O)C45CC35CCC12C,729.40668,[M+FA]-,20.0,test,CC(CC(O)C(O)C(C)(C)O)C1CCC2(C)C3CCC4C(C)(C(=O)OC5OC(CO)C(O)C(O)C5O)C(O)CC(O)C45CC35CCC12C +555552,CC(CC(O)C(O)C(C)(C)O)C1CCC2(C)C3CCC4C(C)(C(=O)OC5OC(CO)C(O)C(O)C5O)C(O)CC(O)C45CC35CCC12C,729.40668,[M+FA]-,60.0,test,CC(CC(O)C(O)C(C)(C)O)C1CCC2(C)C3CCC4C(C)(C(=O)OC5OC(CO)C(O)C(O)C5O)C(O)CC(O)C45CC35CCC12C +555553,CC(CC(O)C(O)C(C)(C)O)C1CCC2(C)C3CCC4C(C)(C(=O)OC5OC(CO)C(O)C(O)C5O)C(O)CC(O)C45CC35CCC12C,729.40668,[M+FA]-,30.0,test,CC(CC(O)C(O)C(C)(C)O)C1CCC2(C)C3CCC4C(C)(C(=O)OC5OC(CO)C(O)C(O)C5O)C(O)CC(O)C45CC35CCC12C +555554,CC(CC(O)C(O)C(C)(C)O)C1CCC2(C)C3CCC4C(C)(C(=O)OC5OC(CO)C(O)C(O)C5O)C(O)CC(O)C45CC35CCC12C,729.40668,[M+FA]-,20.0,test,CC(CC(O)C(O)C(C)(C)O)C1CCC2(C)C3CCC4C(C)(C(=O)OC5OC(CO)C(O)C(O)C5O)C(O)CC(O)C45CC35CCC12C +555555,CC(CC(O)C(O)C(C)(C)O)C1CCC2(C)C3CCC4C(C)(C(=O)OC5OC(CO)C(O)C(O)C5O)C(O)CC(O)C45CC35CCC12C,702.4423,[M+NH4]+,20.0,test,CC(CC(O)C(O)C(C)(C)O)C1CCC2(C)C3CCC4C(C)(C(=O)OC5OC(CO)C(O)C(O)C5O)C(O)CC(O)C45CC35CCC12C +555556,CC(CC(O)C(O)C(C)(C)O)C1CCC2(C)C3CCC4C(C)(C(=O)OC5OC(CO)C(O)C(O)C5O)C(O)CC(O)C45CC35CCC12C,702.4423,[M+NH4]+,20.0,test,CC(CC(O)C(O)C(C)(C)O)C1CCC2(C)C3CCC4C(C)(C(=O)OC5OC(CO)C(O)C(O)C5O)C(O)CC(O)C45CC35CCC12C +555557,CC(CC(O)C(O)C(C)(C)O)C1CCC2(C)C3CCC4C(C)(C(=O)OC5OC(CO)C(O)C(O)C5O)C(O)CC(O)C45CC35CCC12C,702.4423,[M+NH4]+,60.0,test,CC(CC(O)C(O)C(C)(C)O)C1CCC2(C)C3CCC4C(C)(C(=O)OC5OC(CO)C(O)C(O)C5O)C(O)CC(O)C45CC35CCC12C +555558,CC(CC(O)C(O)C(C)(C)O)C1CCC2(C)C3CCC4C(C)(C(=O)OC5OC(CO)C(O)C(O)C5O)C(O)CC(O)C45CC35CCC12C,702.4423,[M+NH4]+,15.0,test,CC(CC(O)C(O)C(C)(C)O)C1CCC2(C)C3CCC4C(C)(C(=O)OC5OC(CO)C(O)C(O)C5O)C(O)CC(O)C45CC35CCC12C +555559,CC(CC(O)C(O)C(C)(C)O)C1CCC2(C)C3CCC4C(C)(C(=O)OC5OC(CO)C(O)C(O)C5O)C(O)CC(O)C45CC35CCC12C,702.4423,[M+NH4]+,20.0,test,CC(CC(O)C(O)C(C)(C)O)C1CCC2(C)C3CCC4C(C)(C(=O)OC5OC(CO)C(O)C(O)C5O)C(O)CC(O)C45CC35CCC12C +555560,CC(CC(O)C(O)C(C)(C)O)C1CCC2(C)C3CCC4C(C)(C(=O)OC5OC(CO)C(O)C(O)C5O)C(O)CC(O)C45CC35CCC12C,702.4423,[M+NH4]+,60.0,test,CC(CC(O)C(O)C(C)(C)O)C1CCC2(C)C3CCC4C(C)(C(=O)OC5OC(CO)C(O)C(O)C5O)C(O)CC(O)C45CC35CCC12C +555561,CC(CC(O)C(O)C(C)(C)O)C1CCC2(C)C3CCC4C(C)(C(=O)OC5OC(CO)C(O)C(O)C5O)C(O)CC(O)C45CC35CCC12C,702.4423,[M+NH4]+,15.0,test,CC(CC(O)C(O)C(C)(C)O)C1CCC2(C)C3CCC4C(C)(C(=O)OC5OC(CO)C(O)C(O)C5O)C(O)CC(O)C45CC35CCC12C +555562,CC(CC(O)C(O)C(C)(C)O)C1CCC2(C)C3CCC4C(C)(C(=O)OC5OC(CO)C(O)C(O)C5O)C(O)CC(O)C45CC35CCC12C,702.4423,[M+NH4]+,20.0,test,CC(CC(O)C(O)C(C)(C)O)C1CCC2(C)C3CCC4C(C)(C(=O)OC5OC(CO)C(O)C(O)C5O)C(O)CC(O)C45CC35CCC12C +555563,C=C(CCC=C(C)C)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C,655.39822,[M+Cl]-,20.0,test,C=C(CCC=C(C)C)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C +555564,C=C(CCC=C(C)C)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C,655.39822,[M+Cl]-,20.0,test,C=C(CCC=C(C)C)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C +555565,C=C(CCC=C(C)C)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C,665.42702,[M+FA]-,20.0,test,C=C(CCC=C(C)C)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C +555566,C=C(CCC=C(C)C)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C,665.42702,[M+FA]-,20.0,test,C=C(CCC=C(C)C)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C +555567,C=C(CCC=C(C)C)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C,665.42702,[M+FA]-,30.0,test,C=C(CCC=C(C)C)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C +555568,C=C(CCC=C(C)C)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C,665.42702,[M+FA]-,20.0,test,C=C(CCC=C(C)C)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C +555569,CCCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NC1CC1,706.42189,[M-H]-,20.0,test,CCCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NC1CC1 +555570,CCCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NC1CC1,706.42189,[M-H]-,20.0,test,CCCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NC1CC1 +555571,CCCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NC1CC1,706.42189,[M-H]-,60.0,test,CCCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NC1CC1 +555572,CCCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NC1CC1,706.42189,[M-H]-,30.0,test,CCCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NC1CC1 +555573,CCCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NC1CC1,706.42189,[M-H]-,20.0,test,CCCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NC1CC1 +555574,CCCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NC1CC1,752.42737,[M+FA]-,20.0,test,CCCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NC1CC1 +555575,CCCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NC1CC1,752.42737,[M+FA]-,20.0,test,CCCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NC1CC1 +555576,CCCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NC1CC1,752.42737,[M+FA]-,60.0,test,CCCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NC1CC1 +555577,CCCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NC1CC1,752.42737,[M+FA]-,15.0,test,CCCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NC1CC1 +555578,CCCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NC1CC1,752.42737,[M+FA]-,20.0,test,CCCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NC1CC1 +555579,CCCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NC1CC1,708.43645,[M+H]+,20.0,test,CCCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NC1CC1 +555580,CCCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NC1CC1,708.43645,[M+H]+,20.0,test,CCCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NC1CC1 +555581,CCCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NC1CC1,708.43645,[M+H]+,60.0,test,CCCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NC1CC1 +555582,CCCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NC1CC1,708.43645,[M+H]+,15.0,test,CCCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NC1CC1 +555583,CCCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NC1CC1,708.43645,[M+H]+,20.0,test,CCCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NC1CC1 +555584,CCCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NC1CC1,708.43645,[M+H]+,60.0,test,CCCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NC1CC1 +555585,CCCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NC1CC1,708.43645,[M+H]+,15.0,test,CCCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NC1CC1 +555586,CCCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NC1CC1,708.43645,[M+H]+,20.0,test,CCCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NC1CC1 +555587,CCCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NC1CC1,706.42189,[M-H]-,20.0,test,CCCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NC1CC1 +555588,CCCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NC1CC1,706.42189,[M-H]-,20.0,test,CCCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NC1CC1 +555589,CCCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NC1CC1,706.42189,[M-H]-,60.0,test,CCCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NC1CC1 +555590,CCCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NC1CC1,706.42189,[M-H]-,30.0,test,CCCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NC1CC1 +555591,CCCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NC1CC1,706.42189,[M-H]-,20.0,test,CCCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NC1CC1 +555592,CCCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NC1CC1,706.42189,[M-H]-,60.0,test,CCCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NC1CC1 +555593,CCCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NC1CC1,706.42189,[M-H]-,30.0,test,CCCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NC1CC1 +555594,CCCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NC1CC1,706.42189,[M-H]-,20.0,test,CCCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NC1CC1 +555595,CCCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NC1CC1,742.39857,[M+Cl]-,20.0,test,CCCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NC1CC1 +555596,CCCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NC1CC1,742.39857,[M+Cl]-,20.0,test,CCCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NC1CC1 +555597,CCCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NC1CC1,742.39857,[M+Cl]-,60.0,test,CCCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NC1CC1 +555598,CCCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NC1CC1,742.39857,[M+Cl]-,30.0,test,CCCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NC1CC1 +555599,CCCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NC1CC1,742.39857,[M+Cl]-,20.0,test,CCCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NC1CC1 +555600,CCCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NC1CC1,752.42737,[M+FA]-,20.0,test,CCCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NC1CC1 +555601,CCCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NC1CC1,752.42737,[M+FA]-,20.0,test,CCCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NC1CC1 +555602,CCCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NC1CC1,752.42737,[M+FA]-,60.0,test,CCCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NC1CC1 +555603,CCCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NC1CC1,752.42737,[M+FA]-,15.0,test,CCCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NC1CC1 +555604,CCCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NC1CC1,752.42737,[M+FA]-,20.0,test,CCCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NC1CC1 +555605,CCCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NC1CC1,752.42737,[M+FA]-,60.0,test,CCCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NC1CC1 +555606,CCCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NC1CC1,752.42737,[M+FA]-,15.0,test,CCCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NC1CC1 +555607,CCCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NC1CC1,752.42737,[M+FA]-,20.0,test,CCCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NC1CC1 +555608,CCCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NC1CC1,708.43645,[M+H]+,20.0,test,CCCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NC1CC1 +555609,CCCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NC1CC1,708.43645,[M+H]+,20.0,test,CCCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NC1CC1 +555610,CCCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NC1CC1,708.43645,[M+H]+,15.0,test,CCCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NC1CC1 +555611,CCCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NC1CC1,708.43645,[M+H]+,60.0,test,CCCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NC1CC1 +555612,CCCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NC1CC1,708.43645,[M+H]+,30.0,test,CCCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NC1CC1 +555613,CCCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NC1CC1,708.43645,[M+H]+,20.0,test,CCCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NC1CC1 +555614,CCCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NC1CC1,708.43645,[M+H]+,60.0,test,CCCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NC1CC1 +555615,CCCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NC1CC1,708.43645,[M+H]+,20.0,test,CCCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NC1CC1 +555616,COc1c(OC)cc2c(c1)CCN(C)[C@@H]2Cc1cc(Oc2c(OC)cc3CCN(C)[C@H](Cc4ccc(O)cc4)c3c2)c(O)cc1,609.29701,[M-H]-,45.0,test,COc1cc2c(cc1OC)[C@@H](Cc1ccc(O)c(Oc3cc4c(cc3OC)CCN(C)[C@@H]4Cc3ccc(O)cc3)c1)N(C)CC2 +555617,COc1c(OC)cc2c(c1)CCN(C)[C@@H]2Cc1cc(Oc2c(OC)cc3CCN(C)[C@H](Cc4ccc(O)cc4)c3c2)c(O)cc1,655.30249,[M+FA]-,20.0,test,COc1cc2c(cc1OC)[C@@H](Cc1ccc(O)c(Oc3cc4c(cc3OC)CCN(C)[C@@H]4Cc3ccc(O)cc3)c1)N(C)CC2 +555618,COc1c(OC)cc2c(c1)CCN(C)[C@@H]2Cc1cc(Oc2c(OC)cc3CCN(C)[C@H](Cc4ccc(O)cc4)c3c2)c(O)cc1,609.29701,[M-H]-,20.0,test,COc1cc2c(cc1OC)[C@@H](Cc1ccc(O)c(Oc3cc4c(cc3OC)CCN(C)[C@@H]4Cc3ccc(O)cc3)c1)N(C)CC2 +555619,COc1c(OC)cc2c(c1)CCN(C)[C@@H]2Cc1cc(Oc2c(OC)cc3CCN(C)[C@H](Cc4ccc(O)cc4)c3c2)c(O)cc1,609.29701,[M-H]-,20.0,test,COc1cc2c(cc1OC)[C@@H](Cc1ccc(O)c(Oc3cc4c(cc3OC)CCN(C)[C@@H]4Cc3ccc(O)cc3)c1)N(C)CC2 +555620,COc1c(OC)cc2c(c1)CCN(C)[C@@H]2Cc1cc(Oc2c(OC)cc3CCN(C)[C@H](Cc4ccc(O)cc4)c3c2)c(O)cc1,609.29701,[M-H]-,60.0,test,COc1cc2c(cc1OC)[C@@H](Cc1ccc(O)c(Oc3cc4c(cc3OC)CCN(C)[C@@H]4Cc3ccc(O)cc3)c1)N(C)CC2 +555621,COc1c(OC)cc2c(c1)CCN(C)[C@@H]2Cc1cc(Oc2c(OC)cc3CCN(C)[C@H](Cc4ccc(O)cc4)c3c2)c(O)cc1,609.29701,[M-H]-,20.0,test,COc1cc2c(cc1OC)[C@@H](Cc1ccc(O)c(Oc3cc4c(cc3OC)CCN(C)[C@@H]4Cc3ccc(O)cc3)c1)N(C)CC2 +555622,COc1c(OC)cc2c(c1)CCN(C)[C@@H]2Cc1cc(Oc2c(OC)cc3CCN(C)[C@H](Cc4ccc(O)cc4)c3c2)c(O)cc1,609.29701,[M-H]-,45.0,test,COc1cc2c(cc1OC)[C@@H](Cc1ccc(O)c(Oc3cc4c(cc3OC)CCN(C)[C@@H]4Cc3ccc(O)cc3)c1)N(C)CC2 +555623,COc1c(OC)cc2c(c1)CCN(C)[C@@H]2Cc1cc(Oc2c(OC)cc3CCN(C)[C@H](Cc4ccc(O)cc4)c3c2)c(O)cc1,655.30249,[M+FA]-,20.0,test,COc1cc2c(cc1OC)[C@@H](Cc1ccc(O)c(Oc3cc4c(cc3OC)CCN(C)[C@@H]4Cc3ccc(O)cc3)c1)N(C)CC2 +555624,COc1c(OC)cc2c(c1)CCN(C)[C@@H]2Cc1cc(Oc2c(OC)cc3CCN(C)[C@H](Cc4ccc(O)cc4)c3c2)c(O)cc1,655.30249,[M+FA]-,20.0,test,COc1cc2c(cc1OC)[C@@H](Cc1ccc(O)c(Oc3cc4c(cc3OC)CCN(C)[C@@H]4Cc3ccc(O)cc3)c1)N(C)CC2 +555625,COc1c(OC)cc2c(c1)CCN(C)[C@@H]2Cc1cc(Oc2c(OC)cc3CCN(C)[C@H](Cc4ccc(O)cc4)c3c2)c(O)cc1,655.30249,[M+FA]-,60.0,test,COc1cc2c(cc1OC)[C@@H](Cc1ccc(O)c(Oc3cc4c(cc3OC)CCN(C)[C@@H]4Cc3ccc(O)cc3)c1)N(C)CC2 +555626,COc1c(OC)cc2c(c1)CCN(C)[C@@H]2Cc1cc(Oc2c(OC)cc3CCN(C)[C@H](Cc4ccc(O)cc4)c3c2)c(O)cc1,655.30249,[M+FA]-,15.0,test,COc1cc2c(cc1OC)[C@@H](Cc1ccc(O)c(Oc3cc4c(cc3OC)CCN(C)[C@@H]4Cc3ccc(O)cc3)c1)N(C)CC2 +555627,COc1c(OC)cc2c(c1)CCN(C)[C@@H]2Cc1cc(Oc2c(OC)cc3CCN(C)[C@H](Cc4ccc(O)cc4)c3c2)c(O)cc1,655.30249,[M+FA]-,20.0,test,COc1cc2c(cc1OC)[C@@H](Cc1ccc(O)c(Oc3cc4c(cc3OC)CCN(C)[C@@H]4Cc3ccc(O)cc3)c1)N(C)CC2 +555628,COc1c(OC)cc2c(c1)CCN(C)[C@@H]2Cc1cc(Oc2c(OC)cc3CCN(C)[C@H](Cc4ccc(O)cc4)c3c2)c(O)cc1,611.31156,[M+H]+,20.0,test,COc1cc2c(cc1OC)[C@@H](Cc1ccc(O)c(Oc3cc4c(cc3OC)CCN(C)[C@@H]4Cc3ccc(O)cc3)c1)N(C)CC2 +555629,COc1c(OC)cc2c(c1)CCN(C)[C@@H]2Cc1cc(Oc2c(OC)cc3CCN(C)[C@H](Cc4ccc(O)cc4)c3c2)c(O)cc1,611.31156,[M+H]+,20.0,test,COc1cc2c(cc1OC)[C@@H](Cc1ccc(O)c(Oc3cc4c(cc3OC)CCN(C)[C@@H]4Cc3ccc(O)cc3)c1)N(C)CC2 +555630,COc1c(OC)cc2c(c1)CCN(C)[C@@H]2Cc1cc(Oc2c(OC)cc3CCN(C)[C@H](Cc4ccc(O)cc4)c3c2)c(O)cc1,611.31156,[M+H]+,60.0,test,COc1cc2c(cc1OC)[C@@H](Cc1ccc(O)c(Oc3cc4c(cc3OC)CCN(C)[C@@H]4Cc3ccc(O)cc3)c1)N(C)CC2 +555631,COc1c(OC)cc2c(c1)CCN(C)[C@@H]2Cc1cc(Oc2c(OC)cc3CCN(C)[C@H](Cc4ccc(O)cc4)c3c2)c(O)cc1,611.31156,[M+H]+,20.0,test,COc1cc2c(cc1OC)[C@@H](Cc1ccc(O)c(Oc3cc4c(cc3OC)CCN(C)[C@@H]4Cc3ccc(O)cc3)c1)N(C)CC2 +555632,COc1c(OC)cc2c(c1)CCN(C)[C@@H]2Cc1cc(Oc2c(OC)cc3CCN(C)[C@H](Cc4ccc(O)cc4)c3c2)c(O)cc1,611.31156,[M+H]+,45.0,test,COc1cc2c(cc1OC)[C@@H](Cc1ccc(O)c(Oc3cc4c(cc3OC)CCN(C)[C@@H]4Cc3ccc(O)cc3)c1)N(C)CC2 +555633,COc1c(O)cc2c(c1)CCN(C)[C@@H]2Cc1cc(Oc2ccc(C[C@@H]3c4cc(OC)c(OC)cc4CCN3C)cc2)c(O)cc1,611.31156,[M+H]+,20.0,test,COc1cc2c(cc1O)[C@@H](Cc1ccc(O)c(Oc3ccc(C[C@@H]4c5cc(OC)c(OC)cc5CCN4C)cc3)c1)N(C)CC2 +555634,COc1c(O)cc2c(c1)CCN(C)[C@@H]2Cc1cc(Oc2ccc(C[C@@H]3c4cc(OC)c(OC)cc4CCN3C)cc2)c(O)cc1,611.31156,[M+H]+,20.0,test,COc1cc2c(cc1O)[C@@H](Cc1ccc(O)c(Oc3ccc(C[C@@H]4c5cc(OC)c(OC)cc5CCN4C)cc3)c1)N(C)CC2 +555635,COc1c(O)cc2c(c1)CCN(C)[C@@H]2Cc1cc(Oc2ccc(C[C@@H]3c4cc(OC)c(OC)cc4CCN3C)cc2)c(O)cc1,611.31156,[M+H]+,60.0,test,COc1cc2c(cc1O)[C@@H](Cc1ccc(O)c(Oc3ccc(C[C@@H]4c5cc(OC)c(OC)cc5CCN4C)cc3)c1)N(C)CC2 +555636,COc1c(O)cc2c(c1)CCN(C)[C@@H]2Cc1cc(Oc2ccc(C[C@@H]3c4cc(OC)c(OC)cc4CCN3C)cc2)c(O)cc1,611.31156,[M+H]+,20.0,test,COc1cc2c(cc1O)[C@@H](Cc1ccc(O)c(Oc3ccc(C[C@@H]4c5cc(OC)c(OC)cc5CCN4C)cc3)c1)N(C)CC2 +555637,COc1c(O)cc2c(c1)CCN(C)[C@@H]2Cc1cc(Oc2ccc(C[C@@H]3c4cc(OC)c(OC)cc4CCN3C)cc2)c(O)cc1,611.31156,[M+H]+,45.0,test,COc1cc2c(cc1O)[C@@H](Cc1ccc(O)c(Oc3ccc(C[C@@H]4c5cc(OC)c(OC)cc5CCN4C)cc3)c1)N(C)CC2 +555638,COc1c(OC)cc2c(c1)CCN(C)[C@@H]2Cc1cc(Oc2c(OC)cc3CCN(C)[C@H](Cc4ccc(O)cc4)c3c2)c(O)cc1,611.31156,[M+H]+,20.0,test,COc1cc2c(cc1OC)[C@@H](Cc1ccc(O)c(Oc3cc4c(cc3OC)CCN(C)[C@@H]4Cc3ccc(O)cc3)c1)N(C)CC2 +555639,COc1c(OC)cc2c(c1)CCN(C)[C@@H]2Cc1cc(Oc2c(OC)cc3CCN(C)[C@H](Cc4ccc(O)cc4)c3c2)c(O)cc1,611.31156,[M+H]+,20.0,test,COc1cc2c(cc1OC)[C@@H](Cc1ccc(O)c(Oc3cc4c(cc3OC)CCN(C)[C@@H]4Cc3ccc(O)cc3)c1)N(C)CC2 +555640,COc1c(OC)cc2c(c1)CCN(C)[C@@H]2Cc1cc(Oc2c(OC)cc3CCN(C)[C@H](Cc4ccc(O)cc4)c3c2)c(O)cc1,611.31156,[M+H]+,60.0,test,COc1cc2c(cc1OC)[C@@H](Cc1ccc(O)c(Oc3cc4c(cc3OC)CCN(C)[C@@H]4Cc3ccc(O)cc3)c1)N(C)CC2 +555641,COc1c(OC)cc2c(c1)CCN(C)[C@@H]2Cc1cc(Oc2c(OC)cc3CCN(C)[C@H](Cc4ccc(O)cc4)c3c2)c(O)cc1,611.31156,[M+H]+,20.0,test,COc1cc2c(cc1OC)[C@@H](Cc1ccc(O)c(Oc3cc4c(cc3OC)CCN(C)[C@@H]4Cc3ccc(O)cc3)c1)N(C)CC2 +555642,COc1c(OC)cc2c(c1)CCN(C)[C@@H]2Cc1cc(Oc2c(OC)cc3CCN(C)[C@H](Cc4ccc(O)cc4)c3c2)c(O)cc1,611.31156,[M+H]+,45.0,test,COc1cc2c(cc1OC)[C@@H](Cc1ccc(O)c(Oc3cc4c(cc3OC)CCN(C)[C@@H]4Cc3ccc(O)cc3)c1)N(C)CC2 +555643,COc1ccc(C[C@@H]2c3cc(Oc4c(O)ccc(C[C@@H]5c6cc(O)c(OC)cc6CCN5C)c4)c(OC)cc3CCN2C)cc1,611.31156,[M+H]+,20.0,test,COc1ccc(C[C@@H]2c3cc(Oc4cc(C[C@@H]5c6cc(O)c(OC)cc6CCN5C)ccc4O)c(OC)cc3CCN2C)cc1 +555644,COc1ccc(C[C@@H]2c3cc(Oc4c(O)ccc(C[C@@H]5c6cc(O)c(OC)cc6CCN5C)c4)c(OC)cc3CCN2C)cc1,611.31156,[M+H]+,20.0,test,COc1ccc(C[C@@H]2c3cc(Oc4cc(C[C@@H]5c6cc(O)c(OC)cc6CCN5C)ccc4O)c(OC)cc3CCN2C)cc1 +555645,COc1ccc(C[C@@H]2c3cc(Oc4c(O)ccc(C[C@@H]5c6cc(O)c(OC)cc6CCN5C)c4)c(OC)cc3CCN2C)cc1,611.31156,[M+H]+,60.0,test,COc1ccc(C[C@@H]2c3cc(Oc4cc(C[C@@H]5c6cc(O)c(OC)cc6CCN5C)ccc4O)c(OC)cc3CCN2C)cc1 +555646,COc1ccc(C[C@@H]2c3cc(Oc4c(O)ccc(C[C@@H]5c6cc(O)c(OC)cc6CCN5C)c4)c(OC)cc3CCN2C)cc1,611.31156,[M+H]+,20.0,test,COc1ccc(C[C@@H]2c3cc(Oc4cc(C[C@@H]5c6cc(O)c(OC)cc6CCN5C)ccc4O)c(OC)cc3CCN2C)cc1 +555647,COc1ccc(C[C@@H]2c3cc(Oc4c(O)ccc(C[C@@H]5c6cc(O)c(OC)cc6CCN5C)c4)c(OC)cc3CCN2C)cc1,611.31156,[M+H]+,45.0,test,COc1ccc(C[C@@H]2c3cc(Oc4cc(C[C@@H]5c6cc(O)c(OC)cc6CCN5C)ccc4O)c(OC)cc3CCN2C)cc1 +555648,COc1cc2c(cc1OC)[C@@H](Cc1ccc(O)c(Oc3cc4c(cc3OC)CCN(C)[C@@H]4Cc3ccc(O)cc3)c1)N(C)CC2,609.29701,[M-H]-,20.0,test,COc1cc2c(cc1OC)[C@@H](Cc1ccc(O)c(Oc3cc4c(cc3OC)CCN(C)[C@@H]4Cc3ccc(O)cc3)c1)N(C)CC2 +555649,COc1cc2c(cc1OC)[C@@H](Cc1ccc(O)c(Oc3cc4c(cc3OC)CCN(C)[C@@H]4Cc3ccc(O)cc3)c1)N(C)CC2,609.29701,[M-H]-,20.0,test,COc1cc2c(cc1OC)[C@@H](Cc1ccc(O)c(Oc3cc4c(cc3OC)CCN(C)[C@@H]4Cc3ccc(O)cc3)c1)N(C)CC2 +555650,COc1cc2c(cc1OC)[C@@H](Cc1ccc(O)c(Oc3cc4c(cc3OC)CCN(C)[C@@H]4Cc3ccc(O)cc3)c1)N(C)CC2,609.29701,[M-H]-,45.0,test,COc1cc2c(cc1OC)[C@@H](Cc1ccc(O)c(Oc3cc4c(cc3OC)CCN(C)[C@@H]4Cc3ccc(O)cc3)c1)N(C)CC2 +555651,COc1cc2c(cc1OC)[C@@H](Cc1ccc(O)c(Oc3cc4c(cc3OC)CCN(C)[C@@H]4Cc3ccc(O)cc3)c1)N(C)CC2,609.29701,[M-H]-,60.0,test,COc1cc2c(cc1OC)[C@@H](Cc1ccc(O)c(Oc3cc4c(cc3OC)CCN(C)[C@@H]4Cc3ccc(O)cc3)c1)N(C)CC2 +555652,COc1cc2c(cc1OC)[C@@H](Cc1ccc(O)c(Oc3cc4c(cc3OC)CCN(C)[C@@H]4Cc3ccc(O)cc3)c1)N(C)CC2,609.29701,[M-H]-,45.0,test,COc1cc2c(cc1OC)[C@@H](Cc1ccc(O)c(Oc3cc4c(cc3OC)CCN(C)[C@@H]4Cc3ccc(O)cc3)c1)N(C)CC2 +555653,COc1cc2c(cc1OC)[C@@H](Cc1ccc(O)c(Oc3cc4c(cc3OC)CCN(C)[C@@H]4Cc3ccc(O)cc3)c1)N(C)CC2,609.29701,[M-H]-,60.0,test,COc1cc2c(cc1OC)[C@@H](Cc1ccc(O)c(Oc3cc4c(cc3OC)CCN(C)[C@@H]4Cc3ccc(O)cc3)c1)N(C)CC2 +555654,COc1cc2c(cc1OC)[C@@H](Cc1ccc(O)c(Oc3cc4c(cc3OC)CCN(C)[C@@H]4Cc3ccc(O)cc3)c1)N(C)CC2,655.30249,[M+FA]-,20.0,test,COc1cc2c(cc1OC)[C@@H](Cc1ccc(O)c(Oc3cc4c(cc3OC)CCN(C)[C@@H]4Cc3ccc(O)cc3)c1)N(C)CC2 +555655,COc1cc2c(cc1OC)[C@@H](Cc1ccc(O)c(Oc3cc4c(cc3OC)CCN(C)[C@@H]4Cc3ccc(O)cc3)c1)N(C)CC2,655.30249,[M+FA]-,20.0,test,COc1cc2c(cc1OC)[C@@H](Cc1ccc(O)c(Oc3cc4c(cc3OC)CCN(C)[C@@H]4Cc3ccc(O)cc3)c1)N(C)CC2 +555656,COc1cc2c(cc1OC)[C@@H](Cc1ccc(O)c(Oc3cc4c(cc3OC)CCN(C)[C@@H]4Cc3ccc(O)cc3)c1)N(C)CC2,655.30249,[M+FA]-,60.0,test,COc1cc2c(cc1OC)[C@@H](Cc1ccc(O)c(Oc3cc4c(cc3OC)CCN(C)[C@@H]4Cc3ccc(O)cc3)c1)N(C)CC2 +555657,COc1cc2c(cc1OC)[C@@H](Cc1ccc(O)c(Oc3cc4c(cc3OC)CCN(C)[C@@H]4Cc3ccc(O)cc3)c1)N(C)CC2,655.30249,[M+FA]-,60.0,test,COc1cc2c(cc1OC)[C@@H](Cc1ccc(O)c(Oc3cc4c(cc3OC)CCN(C)[C@@H]4Cc3ccc(O)cc3)c1)N(C)CC2 +555658,COc1cc2c(cc1OC)[C@@H](Cc1ccc(O)c(Oc3cc4c(cc3OC)CCN(C)[C@@H]4Cc3ccc(O)cc3)c1)N(C)CC2,611.31156,[M+H]+,20.0,test,COc1cc2c(cc1OC)[C@@H](Cc1ccc(O)c(Oc3cc4c(cc3OC)CCN(C)[C@@H]4Cc3ccc(O)cc3)c1)N(C)CC2 +555659,COc1cc2c(cc1OC)[C@@H](Cc1ccc(O)c(Oc3cc4c(cc3OC)CCN(C)[C@@H]4Cc3ccc(O)cc3)c1)N(C)CC2,611.31156,[M+H]+,20.0,test,COc1cc2c(cc1OC)[C@@H](Cc1ccc(O)c(Oc3cc4c(cc3OC)CCN(C)[C@@H]4Cc3ccc(O)cc3)c1)N(C)CC2 +555660,COc1cc2c(cc1OC)[C@@H](Cc1ccc(O)c(Oc3cc4c(cc3OC)CCN(C)[C@@H]4Cc3ccc(O)cc3)c1)N(C)CC2,611.31156,[M+H]+,45.0,test,COc1cc2c(cc1OC)[C@@H](Cc1ccc(O)c(Oc3cc4c(cc3OC)CCN(C)[C@@H]4Cc3ccc(O)cc3)c1)N(C)CC2 +555661,COc1cc2c(cc1OC)[C@@H](Cc1ccc(O)c(Oc3cc4c(cc3OC)CCN(C)[C@@H]4Cc3ccc(O)cc3)c1)N(C)CC2,611.31156,[M+H]+,60.0,test,COc1cc2c(cc1OC)[C@@H](Cc1ccc(O)c(Oc3cc4c(cc3OC)CCN(C)[C@@H]4Cc3ccc(O)cc3)c1)N(C)CC2 +555662,COc1cc2c(cc1OC)[C@@H](Cc1ccc(O)c(Oc3cc4c(cc3OC)CCN(C)[C@@H]4Cc3ccc(O)cc3)c1)N(C)CC2,611.31156,[M+H]+,20.0,test,COc1cc2c(cc1OC)[C@@H](Cc1ccc(O)c(Oc3cc4c(cc3OC)CCN(C)[C@@H]4Cc3ccc(O)cc3)c1)N(C)CC2 +555663,COc1cc2c(cc1OC)[C@@H](Cc1ccc(O)c(Oc3cc4c(cc3OC)CCN(C)[C@@H]4Cc3ccc(O)cc3)c1)N(C)CC2,611.31156,[M+H]+,45.0,test,COc1cc2c(cc1OC)[C@@H](Cc1ccc(O)c(Oc3cc4c(cc3OC)CCN(C)[C@@H]4Cc3ccc(O)cc3)c1)N(C)CC2 +555664,COc1cc2c(cc1OC)[C@@H](Cc1ccc(O)c(Oc3cc4c(cc3OC)CCN(C)[C@@H]4Cc3ccc(O)cc3)c1)N(C)CC2,611.31156,[M+H]+,60.0,test,COc1cc2c(cc1OC)[C@@H](Cc1ccc(O)c(Oc3cc4c(cc3OC)CCN(C)[C@@H]4Cc3ccc(O)cc3)c1)N(C)CC2 +555665,COc1cc2c(cc1OC)[C@@H](Cc1ccc(O)c(Oc3cc4c(cc3OC)CCN(C)[C@@H]4Cc3ccc(O)cc3)c1)N(C)CC2,611.31156,[M+H]+,20.0,test,COc1cc2c(cc1OC)[C@@H](Cc1ccc(O)c(Oc3cc4c(cc3OC)CCN(C)[C@@H]4Cc3ccc(O)cc3)c1)N(C)CC2 +555666,C[C@H]1CN(C2COC2)CCN1c1cnc(Nc2cc(-c3c(CO)c(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)ncc3)cn(C)c2=O)cc1,665.35583,[M+H]+,20.0,test,C[C@H]1CN(C2COC2)CCN1c1ccc(Nc2cc(-c3ccnc(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)c3CO)cn(C)c2=O)nc1 +555667,C[C@H]1CN(C2COC2)CCN1c1cnc(Nc2cc(-c3c(CO)c(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)ncc3)cn(C)c2=O)cc1,665.35583,[M+H]+,20.0,test,C[C@H]1CN(C2COC2)CCN1c1ccc(Nc2cc(-c3ccnc(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)c3CO)cn(C)c2=O)nc1 +555668,C[C@H]1CN(C2COC2)CCN1c1cnc(Nc2cc(-c3c(CO)c(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)ncc3)cn(C)c2=O)cc1,665.35583,[M+H]+,60.0,test,C[C@H]1CN(C2COC2)CCN1c1ccc(Nc2cc(-c3ccnc(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)c3CO)cn(C)c2=O)nc1 +555669,C[C@H]1CN(C2COC2)CCN1c1cnc(Nc2cc(-c3c(CO)c(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)ncc3)cn(C)c2=O)cc1,665.35583,[M+H]+,30.0,test,C[C@H]1CN(C2COC2)CCN1c1ccc(Nc2cc(-c3ccnc(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)c3CO)cn(C)c2=O)nc1 +555670,C[C@H]1CN(C2COC2)CCN1c1cnc(Nc2cc(-c3c(CO)c(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)ncc3)cn(C)c2=O)cc1,665.35583,[M+H]+,20.0,test,C[C@H]1CN(C2COC2)CCN1c1ccc(Nc2cc(-c3ccnc(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)c3CO)cn(C)c2=O)nc1 +555671,C[C@H]1CN(C2COC2)CCN1c1cnc(Nc2cc(-c3c(CO)c(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)ncc3)cn(C)c2=O)cc1,665.35583,[M+H]+,60.0,test,C[C@H]1CN(C2COC2)CCN1c1ccc(Nc2cc(-c3ccnc(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)c3CO)cn(C)c2=O)nc1 +555672,C[C@H]1CN(C2COC2)CCN1c1cnc(Nc2cc(-c3c(CO)c(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)ncc3)cn(C)c2=O)cc1,665.35583,[M+H]+,30.0,test,C[C@H]1CN(C2COC2)CCN1c1ccc(Nc2cc(-c3ccnc(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)c3CO)cn(C)c2=O)nc1 +555673,C[C@H]1CN(C2COC2)CCN1c1cnc(Nc2cc(-c3c(CO)c(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)ncc3)cn(C)c2=O)cc1,665.35583,[M+H]+,20.0,test,C[C@H]1CN(C2COC2)CCN1c1ccc(Nc2cc(-c3ccnc(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)c3CO)cn(C)c2=O)nc1 +555674,COc1c(O)ccc(C(=O)OCCCCCCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c1,583.29717,[M]+,20.0,test,COc1cc(C(=O)OCCCCCCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)ccc1O +555675,COc1c(O)ccc(C(=O)OCCCCCCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c1,583.29717,[M]+,20.0,test,COc1cc(C(=O)OCCCCCCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)ccc1O +555676,COc1c(O)ccc(C(=O)OCCCCCCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c1,583.29717,[M]+,60.0,test,COc1cc(C(=O)OCCCCCCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)ccc1O +555677,COc1c(O)ccc(C(=O)OCCCCCCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c1,583.29717,[M]+,60.0,test,COc1cc(C(=O)OCCCCCCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)ccc1O +555678,COC1=C(OC)C(=O)C(CCCCCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)=C(C)C1=O,583.29717,[M]+,20.0,test,COC1=C(OC)C(=O)C(CCCCCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)=C(C)C1=O +555679,COC1=C(OC)C(=O)C(CCCCCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)=C(C)C1=O,583.29717,[M]+,20.0,test,COC1=C(OC)C(=O)C(CCCCCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)=C(C)C1=O +555680,COC1=C(OC)C(=O)C(CCCCCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)=C(C)C1=O,583.29717,[M]+,60.0,test,COC1=C(OC)C(=O)C(CCCCCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)=C(C)C1=O +555681,COC1=C(OC)C(=O)C(CCCCCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)=C(C)C1=O,583.29717,[M]+,60.0,test,COC1=C(OC)C(=O)C(CCCCCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)=C(C)C1=O +555682,C/C=C(\C)C(=O)OC1CC2C(C)(C)OC(=O)CC(OC(C)=O)C2(C)C2CC(OC(=O)C(C)C)C3(C)C(c4cocc4)CC4OC43C12C,655.34767,[M+H]+,20.0,test,C/C=C(\C)C(=O)OC1CC2C(C)(C)OC(=O)CC(OC(C)=O)C2(C)C2CC(OC(=O)C(C)C)C3(C)C(c4ccoc4)CC4OC43C12C +555683,C/C=C(\C)C(=O)OC1CC2C(C)(C)OC(=O)CC(OC(C)=O)C2(C)C2CC(OC(=O)C(C)C)C3(C)C(c4cocc4)CC4OC43C12C,655.34767,[M+H]+,20.0,test,C/C=C(\C)C(=O)OC1CC2C(C)(C)OC(=O)CC(OC(C)=O)C2(C)C2CC(OC(=O)C(C)C)C3(C)C(c4ccoc4)CC4OC43C12C +555684,C/C=C(\C)C(=O)OC1CC2C(C)(C)OC(=O)CC(OC(C)=O)C2(C)C2CC(OC(=O)C(C)C)C3(C)C(c4cocc4)CC4OC43C12C,655.34767,[M+H]+,60.0,test,C/C=C(\C)C(=O)OC1CC2C(C)(C)OC(=O)CC(OC(C)=O)C2(C)C2CC(OC(=O)C(C)C)C3(C)C(c4ccoc4)CC4OC43C12C +555685,C/C=C(\C)C(=O)OC1CC2C(C)(C)OC(=O)CC(OC(C)=O)C2(C)C2CC(OC(=O)C(C)C)C3(C)C(c4cocc4)CC4OC43C12C,655.34767,[M+H]+,15.0,test,C/C=C(\C)C(=O)OC1CC2C(C)(C)OC(=O)CC(OC(C)=O)C2(C)C2CC(OC(=O)C(C)C)C3(C)C(c4ccoc4)CC4OC43C12C +555686,C/C=C(\C)C(=O)OC1CC2C(C)(C)OC(=O)CC(OC(C)=O)C2(C)C2CC(OC(=O)C(C)C)C3(C)C(c4cocc4)CC4OC43C12C,655.34767,[M+H]+,20.0,test,C/C=C(\C)C(=O)OC1CC2C(C)(C)OC(=O)CC(OC(C)=O)C2(C)C2CC(OC(=O)C(C)C)C3(C)C(c4ccoc4)CC4OC43C12C +555687,C/C=C(\C)C(=O)OC1CC2C(C)(C)OC(=O)CC(OC(C)=O)C2(C)C2CC(OC(=O)C(C)C)C3(C)C(c4cocc4)CC4OC43C12C,655.34767,[M+H]+,60.0,test,C/C=C(\C)C(=O)OC1CC2C(C)(C)OC(=O)CC(OC(C)=O)C2(C)C2CC(OC(=O)C(C)C)C3(C)C(c4ccoc4)CC4OC43C12C +555688,C/C=C(\C)C(=O)OC1CC2C(C)(C)OC(=O)CC(OC(C)=O)C2(C)C2CC(OC(=O)C(C)C)C3(C)C(c4cocc4)CC4OC43C12C,655.34767,[M+H]+,15.0,test,C/C=C(\C)C(=O)OC1CC2C(C)(C)OC(=O)CC(OC(C)=O)C2(C)C2CC(OC(=O)C(C)C)C3(C)C(c4ccoc4)CC4OC43C12C +555689,C/C=C(\C)C(=O)OC1CC2C(C)(C)OC(=O)CC(OC(C)=O)C2(C)C2CC(OC(=O)C(C)C)C3(C)C(c4cocc4)CC4OC43C12C,655.34767,[M+H]+,20.0,test,C/C=C(\C)C(=O)OC1CC2C(C)(C)OC(=O)CC(OC(C)=O)C2(C)C2CC(OC(=O)C(C)C)C3(C)C(c4ccoc4)CC4OC43C12C +555690,C=C(C)C(O)CCC(C)(O)C1CCC2(C)C1C(OC1OC(COC(C)=O)C(O)C1O)CC1C(C)(CCC(=O)O)C(C(=C)C)CCC12C,663.41137,[M-H]-,20.0,test,C=C(C)C(O)CCC(C)(O)C1CCC2(C)C1C(OC1OC(COC(C)=O)C(O)C1O)CC1C(C)(CCC(=O)O)C(C(=C)C)CCC12C +555691,C=C(C)C(O)CCC(C)(O)C1CCC2(C)C1C(OC1OC(COC(C)=O)C(O)C1O)CC1C(C)(CCC(=O)O)C(C(=C)C)CCC12C,663.41137,[M-H]-,20.0,test,C=C(C)C(O)CCC(C)(O)C1CCC2(C)C1C(OC1OC(COC(C)=O)C(O)C1O)CC1C(C)(CCC(=O)O)C(C(=C)C)CCC12C +555692,C=C(C)C(O)CCC(C)(O)C1CCC2(C)C1C(OC1OC(COC(C)=O)C(O)C1O)CC1C(C)(CCC(=O)O)C(C(=C)C)CCC12C,663.41137,[M-H]-,60.0,test,C=C(C)C(O)CCC(C)(O)C1CCC2(C)C1C(OC1OC(COC(C)=O)C(O)C1O)CC1C(C)(CCC(=O)O)C(C(=C)C)CCC12C +555693,C=C(C)C(O)CCC(C)(O)C1CCC2(C)C1C(OC1OC(COC(C)=O)C(O)C1O)CC1C(C)(CCC(=O)O)C(C(=C)C)CCC12C,663.41137,[M-H]-,20.0,test,C=C(C)C(O)CCC(C)(O)C1CCC2(C)C1C(OC1OC(COC(C)=O)C(O)C1O)CC1C(C)(CCC(=O)O)C(C(=C)C)CCC12C +555694,C=C(C)C(O)CCC(C)(O)C1CCC2(C)C1C(OC1OC(COC(C)=O)C(O)C1O)CC1C(C)(CCC(=O)O)C(C(=C)C)CCC12C,663.41137,[M-H]-,45.0,test,C=C(C)C(O)CCC(C)(O)C1CCC2(C)C1C(OC1OC(COC(C)=O)C(O)C1O)CC1C(C)(CCC(=O)O)C(C(=C)C)CCC12C +555695,C=C(C)C(O)CCC(C)(O)C1CCC2(C)C1C(OC1OC(COC(C)=O)C(O)C1O)CC1C(C)(CCC(=O)O)C(C(=C)C)CCC12C,663.41137,[M-H]-,60.0,test,C=C(C)C(O)CCC(C)(O)C1CCC2(C)C1C(OC1OC(COC(C)=O)C(O)C1O)CC1C(C)(CCC(=O)O)C(C(=C)C)CCC12C +555696,C=C(C)C(O)CCC(C)(O)C1CCC2(C)C1C(OC1OC(COC(C)=O)C(O)C1O)CC1C(C)(CCC(=O)O)C(C(=C)C)CCC12C,663.41137,[M-H]-,20.0,test,C=C(C)C(O)CCC(C)(O)C1CCC2(C)C1C(OC1OC(COC(C)=O)C(O)C1O)CC1C(C)(CCC(=O)O)C(C(=C)C)CCC12C +555697,C=C(C)C(O)CCC(C)(O)C1CCC2(C)C1C(OC1OC(COC(C)=O)C(O)C1O)CC1C(C)(CCC(=O)O)C(C(=C)C)CCC12C,663.41137,[M-H]-,45.0,test,C=C(C)C(O)CCC(C)(O)C1CCC2(C)C1C(OC1OC(COC(C)=O)C(O)C1O)CC1C(C)(CCC(=O)O)C(C(=C)C)CCC12C +555698,C=C(C)C(O)CCC(C)(O)C1CCC2(C)C1C(OC1OC(COC(C)=O)C(O)C1O)CC1C(C)(CCC(=O)O)C(C(=C)C)CCC12C,709.41685,[M+FA]-,15.0,test,C=C(C)C(O)CCC(C)(O)C1CCC2(C)C1C(OC1OC(COC(C)=O)C(O)C1O)CC1C(C)(CCC(=O)O)C(C(=C)C)CCC12C +555699,C=C(C)C(O)CCC(C)(O)C1CCC2(C)C1C(OC1OC(COC(C)=O)C(O)C1O)CC1C(C)(CCC(=O)O)C(C(=C)C)CCC12C,709.41685,[M+FA]-,15.0,test,C=C(C)C(O)CCC(C)(O)C1CCC2(C)C1C(OC1OC(COC(C)=O)C(O)C1O)CC1C(C)(CCC(=O)O)C(C(=C)C)CCC12C +555700,C=C(C)C(O)CCC(C)(O)C1CCC2(C)C1C(OC1OC(COC(C)=O)C(O)C1O)CC1C(C)(CCC(=O)O)C(C(=C)C)CCC12C,709.41685,[M+FA]-,20.0,test,C=C(C)C(O)CCC(C)(O)C1CCC2(C)C1C(OC1OC(COC(C)=O)C(O)C1O)CC1C(C)(CCC(=O)O)C(C(=C)C)CCC12C +555701,C=C(C)C(O)CCC(C)(O)C1CCC2(C)C1C(OC1OC(COC(C)=O)C(O)C1O)CC1C(C)(CCC(=O)O)C(C(=C)C)CCC12C,709.41685,[M+FA]-,60.0,test,C=C(C)C(O)CCC(C)(O)C1CCC2(C)C1C(OC1OC(COC(C)=O)C(O)C1O)CC1C(C)(CCC(=O)O)C(C(=C)C)CCC12C +555702,C=C(C)C(O)CCC(C)(O)C1CCC2(C)C1C(OC1OC(COC(C)=O)C(O)C1O)CC1C(C)(CCC(=O)O)C(C(=C)C)CCC12C,709.41685,[M+FA]-,15.0,test,C=C(C)C(O)CCC(C)(O)C1CCC2(C)C1C(OC1OC(COC(C)=O)C(O)C1O)CC1C(C)(CCC(=O)O)C(C(=C)C)CCC12C +555703,C=C(C)C(O)CCC(C)(O)C1CCC2(C)C1C(OC1OC(COC(C)=O)C(O)C1O)CC1C(C)(CCC(=O)O)C(C(=C)C)CCC12C,665.42592,[M+H]+,20.0,test,C=C(C)C(O)CCC(C)(O)C1CCC2(C)C1C(OC1OC(COC(C)=O)C(O)C1O)CC1C(C)(CCC(=O)O)C(C(=C)C)CCC12C +555704,C=C(C)C(O)CCC(C)(O)C1CCC2(C)C1C(OC1OC(COC(C)=O)C(O)C1O)CC1C(C)(CCC(=O)O)C(C(=C)C)CCC12C,665.42592,[M+H]+,20.0,test,C=C(C)C(O)CCC(C)(O)C1CCC2(C)C1C(OC1OC(COC(C)=O)C(O)C1O)CC1C(C)(CCC(=O)O)C(C(=C)C)CCC12C +555705,C=C(C)C(O)CCC(C)(O)C1CCC2(C)C1C(OC1OC(COC(C)=O)C(O)C1O)CC1C(C)(CCC(=O)O)C(C(=C)C)CCC12C,665.42592,[M+H]+,60.0,test,C=C(C)C(O)CCC(C)(O)C1CCC2(C)C1C(OC1OC(COC(C)=O)C(O)C1O)CC1C(C)(CCC(=O)O)C(C(=C)C)CCC12C +555706,C=C(C)C(O)CCC(C)(O)C1CCC2(C)C1C(OC1OC(COC(C)=O)C(O)C1O)CC1C(C)(CCC(=O)O)C(C(=C)C)CCC12C,665.42592,[M+H]+,15.0,test,C=C(C)C(O)CCC(C)(O)C1CCC2(C)C1C(OC1OC(COC(C)=O)C(O)C1O)CC1C(C)(CCC(=O)O)C(C(=C)C)CCC12C +555707,C=C(C)C(O)CCC(C)(O)C1CCC2(C)C1C(OC1OC(COC(C)=O)C(O)C1O)CC1C(C)(CCC(=O)O)C(C(=C)C)CCC12C,665.42592,[M+H]+,20.0,test,C=C(C)C(O)CCC(C)(O)C1CCC2(C)C1C(OC1OC(COC(C)=O)C(O)C1O)CC1C(C)(CCC(=O)O)C(C(=C)C)CCC12C +555708,C=C(C)C(O)CCC(C)(O)C1CCC2(C)C1C(OC1OC(COC(C)=O)C(O)C1O)CC1C(C)(CCC(=O)O)C(C(=C)C)CCC12C,665.42592,[M+H]+,60.0,test,C=C(C)C(O)CCC(C)(O)C1CCC2(C)C1C(OC1OC(COC(C)=O)C(O)C1O)CC1C(C)(CCC(=O)O)C(C(=C)C)CCC12C +555709,C=C(C)C(O)CCC(C)(O)C1CCC2(C)C1C(OC1OC(COC(C)=O)C(O)C1O)CC1C(C)(CCC(=O)O)C(C(=C)C)CCC12C,665.42592,[M+H]+,15.0,test,C=C(C)C(O)CCC(C)(O)C1CCC2(C)C1C(OC1OC(COC(C)=O)C(O)C1O)CC1C(C)(CCC(=O)O)C(C(=C)C)CCC12C +555710,C=C(C)C(O)CCC(C)(O)C1CCC2(C)C1C(OC1OC(COC(C)=O)C(O)C1O)CC1C(C)(CCC(=O)O)C(C(=C)C)CCC12C,665.42592,[M+H]+,20.0,test,C=C(C)C(O)CCC(C)(O)C1CCC2(C)C1C(OC1OC(COC(C)=O)C(O)C1O)CC1C(C)(CCC(=O)O)C(C(=C)C)CCC12C +555711,C=C(C)C(O)CCC(C)(O)C1CCC2(C)C1C(OC1OC(COC(C)=O)C(O)C1O)CC1C(C)(CCC(=O)O)C(C(=C)C)CCC12C,682.45247,[M+NH4]+,20.0,test,C=C(C)C(O)CCC(C)(O)C1CCC2(C)C1C(OC1OC(COC(C)=O)C(O)C1O)CC1C(C)(CCC(=O)O)C(C(=C)C)CCC12C +555712,C=C(C)C(O)CCC(C)(O)C1CCC2(C)C1C(OC1OC(COC(C)=O)C(O)C1O)CC1C(C)(CCC(=O)O)C(C(=C)C)CCC12C,682.45247,[M+NH4]+,20.0,test,C=C(C)C(O)CCC(C)(O)C1CCC2(C)C1C(OC1OC(COC(C)=O)C(O)C1O)CC1C(C)(CCC(=O)O)C(C(=C)C)CCC12C +555713,C=C(C)C(O)CCC(C)(O)C1CCC2(C)C1C(OC1OC(COC(C)=O)C(O)C1O)CC1C(C)(CCC(=O)O)C(C(=C)C)CCC12C,682.45247,[M+NH4]+,60.0,test,C=C(C)C(O)CCC(C)(O)C1CCC2(C)C1C(OC1OC(COC(C)=O)C(O)C1O)CC1C(C)(CCC(=O)O)C(C(=C)C)CCC12C +555714,C=C(C)C(O)CCC(C)(O)C1CCC2(C)C1C(OC1OC(COC(C)=O)C(O)C1O)CC1C(C)(CCC(=O)O)C(C(=C)C)CCC12C,682.45247,[M+NH4]+,30.0,test,C=C(C)C(O)CCC(C)(O)C1CCC2(C)C1C(OC1OC(COC(C)=O)C(O)C1O)CC1C(C)(CCC(=O)O)C(C(=C)C)CCC12C +555715,C=C(C)C(O)CCC(C)(O)C1CCC2(C)C1C(OC1OC(COC(C)=O)C(O)C1O)CC1C(C)(CCC(=O)O)C(C(=C)C)CCC12C,682.45247,[M+NH4]+,20.0,test,C=C(C)C(O)CCC(C)(O)C1CCC2(C)C1C(OC1OC(COC(C)=O)C(O)C1O)CC1C(C)(CCC(=O)O)C(C(=C)C)CCC12C +555716,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O,769.46228,[M+Cl]-,20.0,test,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O +555717,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O,769.46228,[M+Cl]-,20.0,test,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O +555718,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O,769.46228,[M+Cl]-,60.0,test,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O +555719,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O,769.46228,[M+Cl]-,30.0,test,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O +555720,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O,769.46228,[M+Cl]-,20.0,test,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O +555721,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O,779.49108,[M+FA]-,20.0,test,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O +555722,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O,779.49108,[M+FA]-,20.0,test,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O +555723,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O,779.49108,[M+FA]-,15.0,test,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O +555724,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O,779.49108,[M+FA]-,20.0,test,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O +555725,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O,779.49108,[M+FA]-,15.0,test,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O +555726,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O,779.49108,[M+FA]-,20.0,test,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O +555727,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O,735.50015,[M+H]+,20.0,test,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O +555728,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O,735.50015,[M+H]+,20.0,test,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O +555729,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O,735.50015,[M+H]+,60.0,test,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O +555730,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O,735.50015,[M+H]+,30.0,test,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O +555731,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O,735.50015,[M+H]+,20.0,test,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O +555732,CC(C)=CCC[C@]1(C)C=Cc2c(O)c3c(O[C@]45C(=C[C@@H]6C[C@H]4C(C)(C)O[C@@]5(C/C=C(/C)C(=O)O)C6=O)C3=O)c(CC=C(C)C)c2O1,627.29634,[M-H]-,20.0,test,CC(C)=CCC[C@]1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1)O[C@]12C(=C[C@@H]4C[C@H]1C(C)(C)O[C@@]2(C/C=C(/C)C(=O)O)C4=O)C3=O +555733,CC(C)=CCC[C@]1(C)C=Cc2c(O)c3c(O[C@]45C(=C[C@@H]6C[C@H]4C(C)(C)O[C@@]5(C/C=C(/C)C(=O)O)C6=O)C3=O)c(CC=C(C)C)c2O1,627.29634,[M-H]-,20.0,test,CC(C)=CCC[C@]1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1)O[C@]12C(=C[C@@H]4C[C@H]1C(C)(C)O[C@@]2(C/C=C(/C)C(=O)O)C4=O)C3=O +555734,CC(C)=CCC[C@]1(C)C=Cc2c(O)c3c(O[C@]45C(=C[C@@H]6C[C@H]4C(C)(C)O[C@@]5(C/C=C(/C)C(=O)O)C6=O)C3=O)c(CC=C(C)C)c2O1,627.29634,[M-H]-,15.0,test,CC(C)=CCC[C@]1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1)O[C@]12C(=C[C@@H]4C[C@H]1C(C)(C)O[C@@]2(C/C=C(/C)C(=O)O)C4=O)C3=O +555735,CC(C)=CCC[C@]1(C)C=Cc2c(O)c3c(O[C@]45C(=C[C@@H]6C[C@H]4C(C)(C)O[C@@]5(C/C=C(/C)C(=O)O)C6=O)C3=O)c(CC=C(C)C)c2O1,627.29634,[M-H]-,20.0,test,CC(C)=CCC[C@]1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1)O[C@]12C(=C[C@@H]4C[C@H]1C(C)(C)O[C@@]2(C/C=C(/C)C(=O)O)C4=O)C3=O +555736,CC(C)=CCC[C@]1(C)C=Cc2c(O)c3c(O[C@]45C(=C[C@@H]6C[C@H]4C(C)(C)O[C@@]5(C/C=C(/C)C(=O)O)C6=O)C3=O)c(CC=C(C)C)c2O1,629.31089,[M+H]+,20.0,test,CC(C)=CCC[C@]1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1)O[C@]12C(=C[C@@H]4C[C@H]1C(C)(C)O[C@@]2(C/C=C(/C)C(=O)O)C4=O)C3=O +555737,CC(C)=CCC[C@]1(C)C=Cc2c(O)c3c(O[C@]45C(=C[C@@H]6C[C@H]4C(C)(C)O[C@@]5(C/C=C(/C)C(=O)O)C6=O)C3=O)c(CC=C(C)C)c2O1,629.31089,[M+H]+,20.0,test,CC(C)=CCC[C@]1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1)O[C@]12C(=C[C@@H]4C[C@H]1C(C)(C)O[C@@]2(C/C=C(/C)C(=O)O)C4=O)C3=O +555738,CC(C)=CCC[C@]1(C)C=Cc2c(O)c3c(O[C@]45C(=C[C@@H]6C[C@H]4C(C)(C)O[C@@]5(C/C=C(/C)C(=O)O)C6=O)C3=O)c(CC=C(C)C)c2O1,629.31089,[M+H]+,60.0,test,CC(C)=CCC[C@]1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1)O[C@]12C(=C[C@@H]4C[C@H]1C(C)(C)O[C@@]2(C/C=C(/C)C(=O)O)C4=O)C3=O +555739,CC(C)=CCC[C@]1(C)C=Cc2c(O)c3c(O[C@]45C(=C[C@@H]6C[C@H]4C(C)(C)O[C@@]5(C/C=C(/C)C(=O)O)C6=O)C3=O)c(CC=C(C)C)c2O1,629.31089,[M+H]+,15.0,test,CC(C)=CCC[C@]1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1)O[C@]12C(=C[C@@H]4C[C@H]1C(C)(C)O[C@@]2(C/C=C(/C)C(=O)O)C4=O)C3=O +555740,CC(C)=CCC[C@]1(C)C=Cc2c(O)c3c(O[C@]45C(=C[C@@H]6C[C@H]4C(C)(C)O[C@@]5(C/C=C(/C)C(=O)O)C6=O)C3=O)c(CC=C(C)C)c2O1,629.31089,[M+H]+,20.0,test,CC(C)=CCC[C@]1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1)O[C@]12C(=C[C@@H]4C[C@H]1C(C)(C)O[C@@]2(C/C=C(/C)C(=O)O)C4=O)C3=O +555741,CC(C)=CCC[C@]1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1)O[C@@]12C(=C[C@H]4C[C@@H]1C(C)(C)O[C@]2(C/C=C(/C)C(=O)O)C4=O)C3=O,629.31089,[M+H]+,20.0,test,CC(C)=CCC[C@]1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1)O[C@@]12C(=C[C@H]4C[C@@H]1C(C)(C)O[C@]2(C/C=C(/C)C(=O)O)C4=O)C3=O +555742,CC(C)=CCC[C@]1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1)O[C@@]12C(=C[C@H]4C[C@@H]1C(C)(C)O[C@]2(C/C=C(/C)C(=O)O)C4=O)C3=O,629.31089,[M+H]+,20.0,test,CC(C)=CCC[C@]1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1)O[C@@]12C(=C[C@H]4C[C@@H]1C(C)(C)O[C@]2(C/C=C(/C)C(=O)O)C4=O)C3=O +555743,CC(C)=CCC[C@]1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1)O[C@@]12C(=C[C@H]4C[C@@H]1C(C)(C)O[C@]2(C/C=C(/C)C(=O)O)C4=O)C3=O,629.31089,[M+H]+,15.0,test,CC(C)=CCC[C@]1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1)O[C@@]12C(=C[C@H]4C[C@@H]1C(C)(C)O[C@]2(C/C=C(/C)C(=O)O)C4=O)C3=O +555744,CC(C)=CCC[C@]1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1)O[C@@]12C(=C[C@H]4C[C@@H]1C(C)(C)O[C@]2(C/C=C(/C)C(=O)O)C4=O)C3=O,629.31089,[M+H]+,60.0,test,CC(C)=CCC[C@]1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1)O[C@@]12C(=C[C@H]4C[C@@H]1C(C)(C)O[C@]2(C/C=C(/C)C(=O)O)C4=O)C3=O +555745,CC(C)=CCC[C@]1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1)O[C@@]12C(=C[C@H]4C[C@@H]1C(C)(C)O[C@]2(C/C=C(/C)C(=O)O)C4=O)C3=O,629.31089,[M+H]+,30.0,test,CC(C)=CCC[C@]1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1)O[C@@]12C(=C[C@H]4C[C@@H]1C(C)(C)O[C@]2(C/C=C(/C)C(=O)O)C4=O)C3=O +555746,CC(C)=CCC[C@]1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1)O[C@@]12C(=C[C@H]4C[C@@H]1C(C)(C)O[C@]2(C/C=C(/C)C(=O)O)C4=O)C3=O,629.31089,[M+H]+,20.0,test,CC(C)=CCC[C@]1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1)O[C@@]12C(=C[C@H]4C[C@@H]1C(C)(C)O[C@]2(C/C=C(/C)C(=O)O)C4=O)C3=O +555747,CC(C)=CCC[C@]1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1)O[C@@]12C(=C[C@H]4C[C@@H]1C(C)(C)O[C@]2(C/C=C(/C)C(=O)O)C4=O)C3=O,629.31089,[M+H]+,60.0,test,CC(C)=CCC[C@]1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1)O[C@@]12C(=C[C@H]4C[C@@H]1C(C)(C)O[C@]2(C/C=C(/C)C(=O)O)C4=O)C3=O +555748,CC(C)=CCC[C@]1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1)O[C@@]12C(=C[C@H]4C[C@@H]1C(C)(C)O[C@]2(C/C=C(/C)C(=O)O)C4=O)C3=O,629.31089,[M+H]+,20.0,test,CC(C)=CCC[C@]1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1)O[C@@]12C(=C[C@H]4C[C@@H]1C(C)(C)O[C@]2(C/C=C(/C)C(=O)O)C4=O)C3=O +555749,C=C(C)C1CCC2(C)CC1c1c(O)c3c(c(CC=C(C)C)c1O2)OC12C(=CC4CC1C(C)(C)OC2(CC=C(C)C(=O)O)C4=O)C3=O,629.31089,[M+H]+,20.0,test,C=C(C)C1CCC2(C)CC1c1c(O)c3c(c(CC=C(C)C)c1O2)OC12C(=CC4CC1C(C)(C)OC2(CC=C(C)C(=O)O)C4=O)C3=O +555750,C=C(C)C1CCC2(C)CC1c1c(O)c3c(c(CC=C(C)C)c1O2)OC12C(=CC4CC1C(C)(C)OC2(CC=C(C)C(=O)O)C4=O)C3=O,629.31089,[M+H]+,20.0,test,C=C(C)C1CCC2(C)CC1c1c(O)c3c(c(CC=C(C)C)c1O2)OC12C(=CC4CC1C(C)(C)OC2(CC=C(C)C(=O)O)C4=O)C3=O +555751,C=C(C)C1CCC2(C)CC1c1c(O)c3c(c(CC=C(C)C)c1O2)OC12C(=CC4CC1C(C)(C)OC2(CC=C(C)C(=O)O)C4=O)C3=O,629.31089,[M+H]+,60.0,test,C=C(C)C1CCC2(C)CC1c1c(O)c3c(c(CC=C(C)C)c1O2)OC12C(=CC4CC1C(C)(C)OC2(CC=C(C)C(=O)O)C4=O)C3=O +555752,C=C(C)C1CCC2(C)CC1c1c(O)c3c(c(CC=C(C)C)c1O2)OC12C(=CC4CC1C(C)(C)OC2(CC=C(C)C(=O)O)C4=O)C3=O,629.31089,[M+H]+,30.0,test,C=C(C)C1CCC2(C)CC1c1c(O)c3c(c(CC=C(C)C)c1O2)OC12C(=CC4CC1C(C)(C)OC2(CC=C(C)C(=O)O)C4=O)C3=O +555753,C=C(C)C1CCC2(C)CC1c1c(O)c3c(c(CC=C(C)C)c1O2)OC12C(=CC4CC1C(C)(C)OC2(CC=C(C)C(=O)O)C4=O)C3=O,629.31089,[M+H]+,20.0,test,C=C(C)C1CCC2(C)CC1c1c(O)c3c(c(CC=C(C)C)c1O2)OC12C(=CC4CC1C(C)(C)OC2(CC=C(C)C(=O)O)C4=O)C3=O +555754,C=C(C)C1CCC2(C)CC1c1c(O)c3c(c(CC=C(C)C)c1O2)OC12C(=CC4CC1C(C)(C)OC2(CC=C(C)C(=O)O)C4=O)C3=O,629.31089,[M+H]+,60.0,test,C=C(C)C1CCC2(C)CC1c1c(O)c3c(c(CC=C(C)C)c1O2)OC12C(=CC4CC1C(C)(C)OC2(CC=C(C)C(=O)O)C4=O)C3=O +555755,C=C(C)C1CCC2(C)CC1c1c(O)c3c(c(CC=C(C)C)c1O2)OC12C(=CC4CC1C(C)(C)OC2(CC=C(C)C(=O)O)C4=O)C3=O,629.31089,[M+H]+,30.0,test,C=C(C)C1CCC2(C)CC1c1c(O)c3c(c(CC=C(C)C)c1O2)OC12C(=CC4CC1C(C)(C)OC2(CC=C(C)C(=O)O)C4=O)C3=O +555756,C=C(C)C1CCC2(C)CC1c1c(O)c3c(c(CC=C(C)C)c1O2)OC12C(=CC4CC1C(C)(C)OC2(CC=C(C)C(=O)O)C4=O)C3=O,629.31089,[M+H]+,20.0,test,C=C(C)C1CCC2(C)CC1c1c(O)c3c(c(CC=C(C)C)c1O2)OC12C(=CC4CC1C(C)(C)OC2(CC=C(C)C(=O)O)C4=O)C3=O +555757,NCCCC[C@H](NC(=O)[C@@H](Cc1cc(Br)c(O)c(Br)c1)NC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1)C(=O)N1CCN(c2ccncc2)CC1,866.19941,[M-H]-,20.0,test,NCCCC[C@H](NC(=O)[C@@H](Cc1cc(Br)c(O)c(Br)c1)NC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1)C(=O)N1CCN(c2ccncc2)CC1 +555758,NCCCC[C@H](NC(=O)[C@@H](Cc1cc(Br)c(O)c(Br)c1)NC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1)C(=O)N1CCN(c2ccncc2)CC1,866.19941,[M-H]-,45.0,test,NCCCC[C@H](NC(=O)[C@@H](Cc1cc(Br)c(O)c(Br)c1)NC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1)C(=O)N1CCN(c2ccncc2)CC1 +555759,NCCCC[C@H](NC(=O)[C@@H](Cc1cc(Br)c(O)c(Br)c1)NC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1)C(=O)N1CCN(c2ccncc2)CC1,868.21397,[M+H]+,30.0,test,NCCCC[C@H](NC(=O)[C@@H](Cc1cc(Br)c(O)c(Br)c1)NC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1)C(=O)N1CCN(c2ccncc2)CC1 +555760,NCCCC[C@H](NC(=O)[C@@H](Cc1cc(Br)c(O)c(Br)c1)NC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1)C(=O)N1CCN(c2ccncc2)CC1,868.21397,[M+H]+,30.0,test,NCCCC[C@H](NC(=O)[C@@H](Cc1cc(Br)c(O)c(Br)c1)NC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1)C(=O)N1CCN(c2ccncc2)CC1 +555761,NCCCC[C@H](NC(=O)[C@@H](Cc1cc(Br)c(O)c(Br)c1)NC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1)C(=O)N1CCN(c2ccncc2)CC1,868.21397,[M+H]+,60.0,test,NCCCC[C@H](NC(=O)[C@@H](Cc1cc(Br)c(O)c(Br)c1)NC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1)C(=O)N1CCN(c2ccncc2)CC1 +555762,NCCCC[C@H](NC(=O)[C@@H](Cc1cc(Br)c(O)c(Br)c1)NC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1)C(=O)N1CCN(c2ccncc2)CC1,868.21397,[M+H]+,30.0,test,NCCCC[C@H](NC(=O)[C@@H](Cc1cc(Br)c(O)c(Br)c1)NC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1)C(=O)N1CCN(c2ccncc2)CC1 +555763,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)c6ccccc6C(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,603.36911,[M-H]-,20.0,test,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)c6ccccc6C(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 +555764,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)c6ccccc6C(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,603.36911,[M-H]-,20.0,test,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)c6ccccc6C(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 +555765,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)c6ccccc6C(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,603.36911,[M-H]-,60.0,test,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)c6ccccc6C(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 +555766,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)c6ccccc6C(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,603.36911,[M-H]-,20.0,test,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)c6ccccc6C(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 +555767,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)c6ccccc6C(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,603.36911,[M-H]-,45.0,test,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)c6ccccc6C(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 +555768,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)c6ccccc6C(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,603.36911,[M-H]-,60.0,test,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)c6ccccc6C(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 +555769,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)c6ccccc6C(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,603.36911,[M-H]-,20.0,test,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)c6ccccc6C(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 +555770,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)c6ccccc6C(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,603.36911,[M-H]-,45.0,test,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)c6ccccc6C(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 +555771,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)c6ccccc6C(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,649.37459,[M+FA]-,20.0,test,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)c6ccccc6C(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 +555772,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)c6ccccc6C(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,649.37459,[M+FA]-,20.0,test,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)c6ccccc6C(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 +555773,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)c6ccccc6C(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,649.37459,[M+FA]-,60.0,test,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)c6ccccc6C(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 +555774,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)c6ccccc6C(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,649.37459,[M+FA]-,15.0,test,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)c6ccccc6C(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 +555775,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)c6ccccc6C(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,649.37459,[M+FA]-,20.0,test,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)c6ccccc6C(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 +555776,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)c6ccccc6C(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,649.37459,[M+FA]-,60.0,test,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)c6ccccc6C(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 +555777,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)c6ccccc6C(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,649.37459,[M+FA]-,15.0,test,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)c6ccccc6C(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 +555778,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)c6ccccc6C(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,649.37459,[M+FA]-,20.0,test,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)c6ccccc6C(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 +555779,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)c6ccccc6C(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,605.38367,[M+H]+,20.0,test,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)c6ccccc6C(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 +555780,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)c6ccccc6C(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,605.38367,[M+H]+,20.0,test,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)c6ccccc6C(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 +555781,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)c6ccccc6C(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,605.38367,[M+H]+,60.0,test,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)c6ccccc6C(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 +555782,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)c6ccccc6C(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,605.38367,[M+H]+,15.0,test,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)c6ccccc6C(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 +555783,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)c6ccccc6C(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,605.38367,[M+H]+,20.0,test,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)c6ccccc6C(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 +555784,COC1C(O)C(C)OC(OC2C(CO)O[C@@H](O[C@@H]3CC4CCC5C(CC[C@]6(C)[C@@H](C7=CC(=O)OC7)CC[C@]56O)[C@@]4(C)[C@H](OC(C)=O)C3)C(O)C2O)C1O,799.37577,[M+FA]-,20.0,test,COC1C(O)C(C)OC(OC2C(CO)O[C@@H](O[C@@H]3CC4CCC5C(CC[C@]6(C)[C@@H](C7=CC(=O)OC7)CC[C@]56O)[C@@]4(C)[C@H](OC(C)=O)C3)C(O)C2O)C1O +555785,COC1C(O)C(C)OC(OC2C(CO)O[C@@H](O[C@@H]3CC4CCC5C(CC[C@]6(C)[C@@H](C7=CC(=O)OC7)CC[C@]56O)[C@@]4(C)[C@H](OC(C)=O)C3)C(O)C2O)C1O,799.37577,[M+FA]-,30.0,test,COC1C(O)C(C)OC(OC2C(CO)O[C@@H](O[C@@H]3CC4CCC5C(CC[C@]6(C)[C@@H](C7=CC(=O)OC7)CC[C@]56O)[C@@]4(C)[C@H](OC(C)=O)C3)C(O)C2O)C1O +555786,COC1C(O)C(C)OC(OC2C(CO)O[C@@H](O[C@@H]3CC4CCC5C(CC[C@]6(C)[C@@H](C7=CC(=O)OC7)CC[C@]56O)[C@@]4(C)[C@H](OC(C)=O)C3)C(O)C2O)C1O,799.37577,[M+FA]-,20.0,test,COC1C(O)C(C)OC(OC2C(CO)O[C@@H](O[C@@H]3CC4CCC5C(CC[C@]6(C)[C@@H](C7=CC(=O)OC7)CC[C@]56O)[C@@]4(C)[C@H](OC(C)=O)C3)C(O)C2O)C1O +555787,COC1C(O)C(C)OC(OC2C(CO)O[C@@H](O[C@@H]3CC4CCC5C(CC[C@]6(C)[C@@H](C7=CC(=O)OC7)CC[C@]56O)[C@@]4(C)[C@H](OC(C)=O)C3)C(O)C2O)C1O,799.37577,[M+FA]-,30.0,test,COC1C(O)C(C)OC(OC2C(CO)O[C@@H](O[C@@H]3CC4CCC5C(CC[C@]6(C)[C@@H](C7=CC(=O)OC7)CC[C@]56O)[C@@]4(C)[C@H](OC(C)=O)C3)C(O)C2O)C1O +555788,COC1C(O)C(C)OC(OC2C(CO)O[C@@H](O[C@@H]3CC4CCC5C(CC[C@]6(C)[C@@H](C7=CC(=O)OC7)CC[C@]56O)[C@@]4(C)[C@H](OC(C)=O)C3)C(O)C2O)C1O,772.41139,[M+NH4]+,20.0,test,COC1C(O)C(C)OC(OC2C(CO)O[C@@H](O[C@@H]3CC4CCC5C(CC[C@]6(C)[C@@H](C7=CC(=O)OC7)CC[C@]56O)[C@@]4(C)[C@H](OC(C)=O)C3)C(O)C2O)C1O +555789,COC1C(O)C(C)OC(OC2C(CO)O[C@@H](O[C@@H]3CC4CCC5C(CC[C@]6(C)[C@@H](C7=CC(=O)OC7)CC[C@]56O)[C@@]4(C)[C@H](OC(C)=O)C3)C(O)C2O)C1O,772.41139,[M+NH4]+,20.0,test,COC1C(O)C(C)OC(OC2C(CO)O[C@@H](O[C@@H]3CC4CCC5C(CC[C@]6(C)[C@@H](C7=CC(=O)OC7)CC[C@]56O)[C@@]4(C)[C@H](OC(C)=O)C3)C(O)C2O)C1O +555790,COC1C(O)C(C)OC(OC2C(CO)O[C@@H](O[C@@H]3CC4CCC5C(CC[C@]6(C)[C@@H](C7=CC(=O)OC7)CC[C@]56O)[C@@]4(C)[C@H](OC(C)=O)C3)C(O)C2O)C1O,772.41139,[M+NH4]+,60.0,test,COC1C(O)C(C)OC(OC2C(CO)O[C@@H](O[C@@H]3CC4CCC5C(CC[C@]6(C)[C@@H](C7=CC(=O)OC7)CC[C@]56O)[C@@]4(C)[C@H](OC(C)=O)C3)C(O)C2O)C1O +555791,COC1C(O)C(C)OC(OC2C(CO)O[C@@H](O[C@@H]3CC4CCC5C(CC[C@]6(C)[C@@H](C7=CC(=O)OC7)CC[C@]56O)[C@@]4(C)[C@H](OC(C)=O)C3)C(O)C2O)C1O,772.41139,[M+NH4]+,15.0,test,COC1C(O)C(C)OC(OC2C(CO)O[C@@H](O[C@@H]3CC4CCC5C(CC[C@]6(C)[C@@H](C7=CC(=O)OC7)CC[C@]56O)[C@@]4(C)[C@H](OC(C)=O)C3)C(O)C2O)C1O +555792,COC1C(O)C(C)OC(OC2C(CO)O[C@@H](O[C@@H]3CC4CCC5C(CC[C@]6(C)[C@@H](C7=CC(=O)OC7)CC[C@]56O)[C@@]4(C)[C@H](OC(C)=O)C3)C(O)C2O)C1O,772.41139,[M+NH4]+,20.0,test,COC1C(O)C(C)OC(OC2C(CO)O[C@@H](O[C@@H]3CC4CCC5C(CC[C@]6(C)[C@@H](C7=CC(=O)OC7)CC[C@]56O)[C@@]4(C)[C@H](OC(C)=O)C3)C(O)C2O)C1O +555793,COC1C(O)C(C)OC(OC2C(CO)O[C@@H](O[C@@H]3CC4CCC5C(CC[C@]6(C)[C@@H](C7=CC(=O)OC7)CC[C@]56O)[C@@]4(C)[C@H](OC(C)=O)C3)C(O)C2O)C1O,772.41139,[M+NH4]+,60.0,test,COC1C(O)C(C)OC(OC2C(CO)O[C@@H](O[C@@H]3CC4CCC5C(CC[C@]6(C)[C@@H](C7=CC(=O)OC7)CC[C@]56O)[C@@]4(C)[C@H](OC(C)=O)C3)C(O)C2O)C1O +555794,COC1C(O)C(C)OC(OC2C(CO)O[C@@H](O[C@@H]3CC4CCC5C(CC[C@]6(C)[C@@H](C7=CC(=O)OC7)CC[C@]56O)[C@@]4(C)[C@H](OC(C)=O)C3)C(O)C2O)C1O,772.41139,[M+NH4]+,15.0,test,COC1C(O)C(C)OC(OC2C(CO)O[C@@H](O[C@@H]3CC4CCC5C(CC[C@]6(C)[C@@H](C7=CC(=O)OC7)CC[C@]56O)[C@@]4(C)[C@H](OC(C)=O)C3)C(O)C2O)C1O +555795,COC1C(O)C(C)OC(OC2C(CO)O[C@@H](O[C@@H]3CC4CCC5C(CC[C@]6(C)[C@@H](C7=CC(=O)OC7)CC[C@]56O)[C@@]4(C)[C@H](OC(C)=O)C3)C(O)C2O)C1O,772.41139,[M+NH4]+,20.0,test,COC1C(O)C(C)OC(OC2C(CO)O[C@@H](O[C@@H]3CC4CCC5C(CC[C@]6(C)[C@@H](C7=CC(=O)OC7)CC[C@]56O)[C@@]4(C)[C@H](OC(C)=O)C3)C(O)C2O)C1O +555796,COC1C(O)C(C)OC(OC2C(CO)O[C@@H](O[C@@H]3CC4CCC5C(CC[C@]6(C)[C@@H](C7=CC(=O)OC7)CC[C@]56O)[C@@]4(C)[C@H](OC(C)=O)C3)C(O)C2O)C1O,777.36679,[M+Na]+,20.0,test,COC1C(O)C(C)OC(OC2C(CO)O[C@@H](O[C@@H]3CC4CCC5C(CC[C@]6(C)[C@@H](C7=CC(=O)OC7)CC[C@]56O)[C@@]4(C)[C@H](OC(C)=O)C3)C(O)C2O)C1O +555797,COC1C(O)C(C)OC(OC2C(CO)O[C@@H](O[C@@H]3CC4CCC5C(CC[C@]6(C)[C@@H](C7=CC(=O)OC7)CC[C@]56O)[C@@]4(C)[C@H](OC(C)=O)C3)C(O)C2O)C1O,777.36679,[M+Na]+,20.0,test,COC1C(O)C(C)OC(OC2C(CO)O[C@@H](O[C@@H]3CC4CCC5C(CC[C@]6(C)[C@@H](C7=CC(=O)OC7)CC[C@]56O)[C@@]4(C)[C@H](OC(C)=O)C3)C(O)C2O)C1O +555798,COC1C(O)C(C)OC(OC2C(CO)O[C@@H](O[C@@H]3CC4CCC5C(CC[C@]6(C)[C@@H](C7=CC(=O)OC7)CC[C@]56O)[C@@]4(C)[C@H](OC(C)=O)C3)C(O)C2O)C1O,777.36679,[M+Na]+,45.0,test,COC1C(O)C(C)OC(OC2C(CO)O[C@@H](O[C@@H]3CC4CCC5C(CC[C@]6(C)[C@@H](C7=CC(=O)OC7)CC[C@]56O)[C@@]4(C)[C@H](OC(C)=O)C3)C(O)C2O)C1O +555799,CCCCCCCCCCCCCCCC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,675.42777,[M+FA]-,20.0,test,CCCCCCCCCCCCCCCC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C +555800,CCCCCCCCCCCCCCCC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,675.42777,[M+FA]-,20.0,test,CCCCCCCCCCCCCCCC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C +555801,CCCCCCCCCCCCCCCC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,675.42777,[M+FA]-,60.0,test,CCCCCCCCCCCCCCCC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C +555802,CCCCCCCCCCCCCCCC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,675.42777,[M+FA]-,15.0,test,CCCCCCCCCCCCCCCC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C +555803,CCCCCCCCCCCCCCCC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,675.42777,[M+FA]-,20.0,test,CCCCCCCCCCCCCCCC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C +555804,CCCCCCCCCCCCCCCC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,631.43684,[M+H]+,20.0,test,CCCCCCCCCCCCCCCC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C +555805,CC(=O)NC1C(OC2OC(CC(O)C3OC(n4ccc(=O)[nH]c4=O)C(O)C3O)C(O)C(O)C2NC(=O)/C=C/CCCCCCCCCC(C)C)OC(CO)C(O)C1O,875.41428,[M+FA]-,20.0,test,CC(=O)NC1C(OC2OC(CC(O)C3OC(n4ccc(=O)[nH]c4=O)C(O)C3O)C(O)C(O)C2NC(=O)/C=C/CCCCCCCCCC(C)C)OC(CO)C(O)C1O +555806,CC(=O)NC1C(OC2OC(CC(O)C3OC(n4ccc(=O)[nH]c4=O)C(O)C3O)C(O)C(O)C2NC(=O)/C=C/CCCCCCCCCC(C)C)OC(CO)C(O)C1O,875.41428,[M+FA]-,60.0,test,CC(=O)NC1C(OC2OC(CC(O)C3OC(n4ccc(=O)[nH]c4=O)C(O)C3O)C(O)C(O)C2NC(=O)/C=C/CCCCCCCCCC(C)C)OC(CO)C(O)C1O +555807,CC(=O)NC1C(OC2OC(CC(O)C3OC(n4ccc(=O)[nH]c4=O)C(O)C3O)C(O)C(O)C2NC(=O)/C=C/CCCCCCCCCC(C)C)OC(CO)C(O)C1O,875.41428,[M+FA]-,15.0,test,CC(=O)NC1C(OC2OC(CC(O)C3OC(n4ccc(=O)[nH]c4=O)C(O)C3O)C(O)C(O)C2NC(=O)/C=C/CCCCCCCCCC(C)C)OC(CO)C(O)C1O +555808,CC(=O)NC1C(OC2OC(CC(O)C3OC(n4ccc(=O)[nH]c4=O)C(O)C3O)C(O)C(O)C2NC(=O)/C=C/CCCCCCCCCC(C)C)OC(CO)C(O)C1O,875.41428,[M+FA]-,20.0,test,CC(=O)NC1C(OC2OC(CC(O)C3OC(n4ccc(=O)[nH]c4=O)C(O)C3O)C(O)C(O)C2NC(=O)/C=C/CCCCCCCCCC(C)C)OC(CO)C(O)C1O +555809,CC(=O)NC1C(OC2OC(CC(O)C3OC(n4ccc(=O)[nH]c4=O)C(O)C3O)C(O)C(O)C2NC(=O)/C=C/CCCCCCCCCC(C)C)OC(CO)C(O)C1O,875.41428,[M+FA]-,60.0,test,CC(=O)NC1C(OC2OC(CC(O)C3OC(n4ccc(=O)[nH]c4=O)C(O)C3O)C(O)C(O)C2NC(=O)/C=C/CCCCCCCCCC(C)C)OC(CO)C(O)C1O +555810,CC(=O)NC1C(OC2OC(CC(O)C3OC(n4ccc(=O)[nH]c4=O)C(O)C3O)C(O)C(O)C2NC(=O)/C=C/CCCCCCCCCC(C)C)OC(CO)C(O)C1O,831.42336,[M+H]+,20.0,test,CC(=O)NC1C(OC2OC(CC(O)C3OC(n4ccc(=O)[nH]c4=O)C(O)C3O)C(O)C(O)C2NC(=O)/C=C/CCCCCCCCCC(C)C)OC(CO)C(O)C1O +555811,CC(=O)NC1C(OC2OC(CC(O)C3OC(n4ccc(=O)[nH]c4=O)C(O)C3O)C(O)C(O)C2NC(=O)/C=C/CCCCCCCCCC(C)C)OC(CO)C(O)C1O,831.42336,[M+H]+,20.0,test,CC(=O)NC1C(OC2OC(CC(O)C3OC(n4ccc(=O)[nH]c4=O)C(O)C3O)C(O)C(O)C2NC(=O)/C=C/CCCCCCCCCC(C)C)OC(CO)C(O)C1O +555812,CC(=O)NC1C(OC2OC(CC(O)C3OC(n4ccc(=O)[nH]c4=O)C(O)C3O)C(O)C(O)C2NC(=O)/C=C/CCCCCCCCCC(C)C)OC(CO)C(O)C1O,831.42336,[M+H]+,60.0,test,CC(=O)NC1C(OC2OC(CC(O)C3OC(n4ccc(=O)[nH]c4=O)C(O)C3O)C(O)C(O)C2NC(=O)/C=C/CCCCCCCCCC(C)C)OC(CO)C(O)C1O +555813,CC(=O)NC1C(OC2OC(CC(O)C3OC(n4ccc(=O)[nH]c4=O)C(O)C3O)C(O)C(O)C2NC(=O)/C=C/CCCCCCCCCC(C)C)OC(CO)C(O)C1O,831.42336,[M+H]+,15.0,test,CC(=O)NC1C(OC2OC(CC(O)C3OC(n4ccc(=O)[nH]c4=O)C(O)C3O)C(O)C(O)C2NC(=O)/C=C/CCCCCCCCCC(C)C)OC(CO)C(O)C1O +555814,CC(=O)NC1C(OC2OC(CC(O)C3OC(n4ccc(=O)[nH]c4=O)C(O)C3O)C(O)C(O)C2NC(=O)/C=C/CCCCCCCCCC(C)C)OC(CO)C(O)C1O,831.42336,[M+H]+,20.0,test,CC(=O)NC1C(OC2OC(CC(O)C3OC(n4ccc(=O)[nH]c4=O)C(O)C3O)C(O)C(O)C2NC(=O)/C=C/CCCCCCCCCC(C)C)OC(CO)C(O)C1O +555815,CC(=O)NC1C(OC2OC(CC(O)C3OC(n4ccc(=O)[nH]c4=O)C(O)C3O)C(O)C(O)C2NC(=O)/C=C/CCCCCCCCCC(C)C)OC(CO)C(O)C1O,831.42336,[M+H]+,60.0,test,CC(=O)NC1C(OC2OC(CC(O)C3OC(n4ccc(=O)[nH]c4=O)C(O)C3O)C(O)C(O)C2NC(=O)/C=C/CCCCCCCCCC(C)C)OC(CO)C(O)C1O +555816,CC(=O)NC1C(OC2OC(CC(O)C3OC(n4ccc(=O)[nH]c4=O)C(O)C3O)C(O)C(O)C2NC(=O)/C=C/CCCCCCCCCC(C)C)OC(CO)C(O)C1O,831.42336,[M+H]+,15.0,test,CC(=O)NC1C(OC2OC(CC(O)C3OC(n4ccc(=O)[nH]c4=O)C(O)C3O)C(O)C(O)C2NC(=O)/C=C/CCCCCCCCCC(C)C)OC(CO)C(O)C1O +555817,CC(=O)NC1C(OC2OC(CC(O)C3OC(n4ccc(=O)[nH]c4=O)C(O)C3O)C(O)C(O)C2NC(=O)/C=C/CCCCCCCCCC(C)C)OC(CO)C(O)C1O,831.42336,[M+H]+,20.0,test,CC(=O)NC1C(OC2OC(CC(O)C3OC(n4ccc(=O)[nH]c4=O)C(O)C3O)C(O)C(O)C2NC(=O)/C=C/CCCCCCCCCC(C)C)OC(CO)C(O)C1O +555818,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC3CCC4(C)C5CCC(C)(C(CO)OC6OC(CO)C(O)C(O)C6O)CC5=CCC4C3(C)C)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,837.41255,[M+FA]-,20.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC3CCC4(C)C5CCC(C)(C(CO)OC6OC(CO)C(O)C(O)C6O)CC5=CCC4C3(C)C)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O +555819,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC3CCC4(C)C5CCC(C)(C(CO)OC6OC(CO)C(O)C(O)C6O)CC5=CCC4C3(C)C)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,837.41255,[M+FA]-,60.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC3CCC4(C)C5CCC(C)(C(CO)OC6OC(CO)C(O)C(O)C6O)CC5=CCC4C3(C)C)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O +555820,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC3CCC4(C)C5CCC(C)(C(CO)OC6OC(CO)C(O)C(O)C6O)CC5=CCC4C3(C)C)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,837.41255,[M+FA]-,60.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC3CCC4(C)C5CCC(C)(C(CO)OC6OC(CO)C(O)C(O)C6O)CC5=CCC4C3(C)C)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O +555821,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC3CCC4(C)C5CCC(C)(C(CO)OC6OC(CO)C(O)C(O)C6O)CC5=CCC4C3(C)C)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,793.42163,[M+H]+,20.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC3CCC4(C)C5CCC(C)(C(CO)OC6OC(CO)C(O)C(O)C6O)CC5=CCC4C3(C)C)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O +555822,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC3CCC4(C)C5CCC(C)(C(CO)OC6OC(CO)C(O)C(O)C6O)CC5=CCC4C3(C)C)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,793.42163,[M+H]+,20.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC3CCC4(C)C5CCC(C)(C(CO)OC6OC(CO)C(O)C(O)C6O)CC5=CCC4C3(C)C)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O +555823,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC3CCC4(C)C5CCC(C)(C(CO)OC6OC(CO)C(O)C(O)C6O)CC5=CCC4C3(C)C)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,793.42163,[M+H]+,15.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC3CCC4(C)C5CCC(C)(C(CO)OC6OC(CO)C(O)C(O)C6O)CC5=CCC4C3(C)C)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O +555824,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC3CCC4(C)C5CCC(C)(C(CO)OC6OC(CO)C(O)C(O)C6O)CC5=CCC4C3(C)C)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,793.42163,[M+H]+,20.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC3CCC4(C)C5CCC(C)(C(CO)OC6OC(CO)C(O)C(O)C6O)CC5=CCC4C3(C)C)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O +555825,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC3CCC4(C)C5CCC(C)(C(CO)OC6OC(CO)C(O)C(O)C6O)CC5=CCC4C3(C)C)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,810.44817,[M+NH4]+,20.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC3CCC4(C)C5CCC(C)(C(CO)OC6OC(CO)C(O)C(O)C6O)CC5=CCC4C3(C)C)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O +555826,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC3CCC4(C)C5CCC(C)(C(CO)OC6OC(CO)C(O)C(O)C6O)CC5=CCC4C3(C)C)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,810.44817,[M+NH4]+,20.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC3CCC4(C)C5CCC(C)(C(CO)OC6OC(CO)C(O)C(O)C6O)CC5=CCC4C3(C)C)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O +555827,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC3CCC4(C)C5CCC(C)(C(CO)OC6OC(CO)C(O)C(O)C6O)CC5=CCC4C3(C)C)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,810.44817,[M+NH4]+,60.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC3CCC4(C)C5CCC(C)(C(CO)OC6OC(CO)C(O)C(O)C6O)CC5=CCC4C3(C)C)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O +555828,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC3CCC4(C)C5CCC(C)(C(CO)OC6OC(CO)C(O)C(O)C6O)CC5=CCC4C3(C)C)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,810.44817,[M+NH4]+,15.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC3CCC4(C)C5CCC(C)(C(CO)OC6OC(CO)C(O)C(O)C6O)CC5=CCC4C3(C)C)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O +555829,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC3CCC4(C)C5CCC(C)(C(CO)OC6OC(CO)C(O)C(O)C6O)CC5=CCC4C3(C)C)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,810.44817,[M+NH4]+,20.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC3CCC4(C)C5CCC(C)(C(CO)OC6OC(CO)C(O)C(O)C6O)CC5=CCC4C3(C)C)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O +555830,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC3CCC4(C)C5CCC(C)(C(CO)OC6OC(CO)C(O)C(O)C6O)CC5=CCC4C3(C)C)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,810.44817,[M+NH4]+,60.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC3CCC4(C)C5CCC(C)(C(CO)OC6OC(CO)C(O)C(O)C6O)CC5=CCC4C3(C)C)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O +555831,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC3CCC4(C)C5CCC(C)(C(CO)OC6OC(CO)C(O)C(O)C6O)CC5=CCC4C3(C)C)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,810.44817,[M+NH4]+,15.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC3CCC4(C)C5CCC(C)(C(CO)OC6OC(CO)C(O)C(O)C6O)CC5=CCC4C3(C)C)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O +555832,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC3CCC4(C)C5CCC(C)(C(CO)OC6OC(CO)C(O)C(O)C6O)CC5=CCC4C3(C)C)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,810.44817,[M+NH4]+,20.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC3CCC4(C)C5CCC(C)(C(CO)OC6OC(CO)C(O)C(O)C6O)CC5=CCC4C3(C)C)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O +555833,Cc1cc(OCCCc2c3C(=O)N(c4cn(C)c5c4cc(C(=O)O)cc5)C[C@@H](C)n3c3c2ccc(Cl)c3-c2c(C)n(C)nc2C)cc(C)c1Cl,710.23063,[M-H]-,20.0,test,Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)[C@H](C)CN(c2cn(C)c4ccc(C(=O)O)cc24)C3=O)cc(C)c1Cl +555834,Cc1cc(OCCCc2c3C(=O)N(c4cn(C)c5c4cc(C(=O)O)cc5)C[C@@H](C)n3c3c2ccc(Cl)c3-c2c(C)n(C)nc2C)cc(C)c1Cl,710.23063,[M-H]-,20.0,test,Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)[C@H](C)CN(c2cn(C)c4ccc(C(=O)O)cc24)C3=O)cc(C)c1Cl +555835,Cc1cc(OCCCc2c3C(=O)N(c4cn(C)c5c4cc(C(=O)O)cc5)C[C@@H](C)n3c3c2ccc(Cl)c3-c2c(C)n(C)nc2C)cc(C)c1Cl,756.23611,[M+FA]-,20.0,test,Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)[C@H](C)CN(c2cn(C)c4ccc(C(=O)O)cc24)C3=O)cc(C)c1Cl +555836,Cc1cc(OCCCc2c3C(=O)N(c4cn(C)c5c4cc(C(=O)O)cc5)C[C@@H](C)n3c3c2ccc(Cl)c3-c2c(C)n(C)nc2C)cc(C)c1Cl,756.23611,[M+FA]-,20.0,test,Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)[C@H](C)CN(c2cn(C)c4ccc(C(=O)O)cc24)C3=O)cc(C)c1Cl +555837,Cc1cc(OCCCc2c3C(=O)N(c4cn(C)c5c4cc(C(=O)O)cc5)C[C@@H](C)n3c3c2ccc(Cl)c3-c2c(C)n(C)nc2C)cc(C)c1Cl,756.23611,[M+FA]-,60.0,test,Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)[C@H](C)CN(c2cn(C)c4ccc(C(=O)O)cc24)C3=O)cc(C)c1Cl +555838,Cc1cc(OCCCc2c3C(=O)N(c4cn(C)c5c4cc(C(=O)O)cc5)C[C@@H](C)n3c3c2ccc(Cl)c3-c2c(C)n(C)nc2C)cc(C)c1Cl,756.23611,[M+FA]-,60.0,test,Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)[C@H](C)CN(c2cn(C)c4ccc(C(=O)O)cc24)C3=O)cc(C)c1Cl +555839,Cc1cc(OCCCc2c3C(=O)N(c4cn(C)c5c4cc(C(=O)O)cc5)C[C@@H](C)n3c3c2ccc(Cl)c3-c2c(C)n(C)nc2C)cc(C)c1Cl,712.24519,[M+H]+,20.0,test,Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)[C@H](C)CN(c2cn(C)c4ccc(C(=O)O)cc24)C3=O)cc(C)c1Cl +555840,Cc1cc(OCCCc2c3C(=O)N(c4cn(C)c5c4cc(C(=O)O)cc5)C[C@@H](C)n3c3c2ccc(Cl)c3-c2c(C)n(C)nc2C)cc(C)c1Cl,712.24519,[M+H]+,20.0,test,Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)[C@H](C)CN(c2cn(C)c4ccc(C(=O)O)cc24)C3=O)cc(C)c1Cl +555841,Cc1cc(OCCCc2c3C(=O)N(c4cn(C)c5c4cc(C(=O)O)cc5)C[C@@H](C)n3c3c2ccc(Cl)c3-c2c(C)n(C)nc2C)cc(C)c1Cl,712.24519,[M+H]+,60.0,test,Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)[C@H](C)CN(c2cn(C)c4ccc(C(=O)O)cc24)C3=O)cc(C)c1Cl +555842,Cc1cc(OCCCc2c3C(=O)N(c4cn(C)c5c4cc(C(=O)O)cc5)C[C@@H](C)n3c3c2ccc(Cl)c3-c2c(C)n(C)nc2C)cc(C)c1Cl,712.24519,[M+H]+,30.0,test,Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)[C@H](C)CN(c2cn(C)c4ccc(C(=O)O)cc24)C3=O)cc(C)c1Cl +555843,Cc1cc(OCCCc2c3C(=O)N(c4cn(C)c5c4cc(C(=O)O)cc5)C[C@@H](C)n3c3c2ccc(Cl)c3-c2c(C)n(C)nc2C)cc(C)c1Cl,712.24519,[M+H]+,60.0,test,Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)[C@H](C)CN(c2cn(C)c4ccc(C(=O)O)cc24)C3=O)cc(C)c1Cl +555844,Cc1cc(OCCCc2c3C(=O)N(c4cn(C)c5c4cc(C(=O)O)cc5)C[C@@H](C)n3c3c2ccc(Cl)c3-c2c(C)n(C)nc2C)cc(C)c1Cl,712.24519,[M+H]+,30.0,test,Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)[C@H](C)CN(c2cn(C)c4ccc(C(=O)O)cc24)C3=O)cc(C)c1Cl +555845,COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C\COC(=O)c2cc(OC)c(OC3OC(CO)C(O)C(O)C3O)cc2)C1CC(=O)OCCc1ccc(O)cc1,851.26153,[M-H]-,20.0,test,COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C\COC(=O)c2ccc(OC3OC(CO)C(O)C(O)C3O)c(OC)c2)C1CC(=O)OCCc1ccc(O)cc1 +555846,COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C\COC(=O)c2cc(OC)c(OC3OC(CO)C(O)C(O)C3O)cc2)C1CC(=O)OCCc1ccc(O)cc1,851.26153,[M-H]-,60.0,test,COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C\COC(=O)c2ccc(OC3OC(CO)C(O)C(O)C3O)c(OC)c2)C1CC(=O)OCCc1ccc(O)cc1 +555847,COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C\COC(=O)c2cc(OC)c(OC3OC(CO)C(O)C(O)C3O)cc2)C1CC(=O)OCCc1ccc(O)cc1,851.26153,[M-H]-,20.0,test,COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C\COC(=O)c2ccc(OC3OC(CO)C(O)C(O)C3O)c(OC)c2)C1CC(=O)OCCc1ccc(O)cc1 +555848,COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C\COC(=O)c2cc(OC)c(OC3OC(CO)C(O)C(O)C3O)cc2)C1CC(=O)OCCc1ccc(O)cc1,851.26153,[M-H]-,60.0,test,COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C\COC(=O)c2ccc(OC3OC(CO)C(O)C(O)C3O)c(OC)c2)C1CC(=O)OCCc1ccc(O)cc1 +555849,COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C\COC(=O)c2cc(OC)c(OC3OC(CO)C(O)C(O)C3O)cc2)C1CC(=O)OCCc1ccc(O)cc1,851.26153,[M-H]-,20.0,test,COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C\COC(=O)c2ccc(OC3OC(CO)C(O)C(O)C3O)c(OC)c2)C1CC(=O)OCCc1ccc(O)cc1 +555850,COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C\COC(=O)c2cc(OC)c(OC3OC(CO)C(O)C(O)C3O)cc2)C1CC(=O)OCCc1ccc(O)cc1,870.30263,[M+NH4]+,20.0,test,COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C\COC(=O)c2ccc(OC3OC(CO)C(O)C(O)C3O)c(OC)c2)C1CC(=O)OCCc1ccc(O)cc1 +555851,COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C\COC(=O)c2cc(OC)c(OC3OC(CO)C(O)C(O)C3O)cc2)C1CC(=O)OCCc1ccc(O)cc1,870.30263,[M+NH4]+,20.0,test,COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C\COC(=O)c2ccc(OC3OC(CO)C(O)C(O)C3O)c(OC)c2)C1CC(=O)OCCc1ccc(O)cc1 +555852,COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C\COC(=O)c2cc(OC)c(OC3OC(CO)C(O)C(O)C3O)cc2)C1CC(=O)OCCc1ccc(O)cc1,870.30263,[M+NH4]+,60.0,test,COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C\COC(=O)c2ccc(OC3OC(CO)C(O)C(O)C3O)c(OC)c2)C1CC(=O)OCCc1ccc(O)cc1 +555853,COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C\COC(=O)c2cc(OC)c(OC3OC(CO)C(O)C(O)C3O)cc2)C1CC(=O)OCCc1ccc(O)cc1,870.30263,[M+NH4]+,15.0,test,COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C\COC(=O)c2ccc(OC3OC(CO)C(O)C(O)C3O)c(OC)c2)C1CC(=O)OCCc1ccc(O)cc1 +555854,COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C\COC(=O)c2cc(OC)c(OC3OC(CO)C(O)C(O)C3O)cc2)C1CC(=O)OCCc1ccc(O)cc1,870.30263,[M+NH4]+,20.0,test,COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C\COC(=O)c2ccc(OC3OC(CO)C(O)C(O)C3O)c(OC)c2)C1CC(=O)OCCc1ccc(O)cc1 +555855,COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C\COC(=O)c2cc(OC)c(OC3OC(CO)C(O)C(O)C3O)cc2)C1CC(=O)OCCc1ccc(O)cc1,870.30263,[M+NH4]+,60.0,test,COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C\COC(=O)c2ccc(OC3OC(CO)C(O)C(O)C3O)c(OC)c2)C1CC(=O)OCCc1ccc(O)cc1 +555856,COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C\COC(=O)c2cc(OC)c(OC3OC(CO)C(O)C(O)C3O)cc2)C1CC(=O)OCCc1ccc(O)cc1,870.30263,[M+NH4]+,15.0,test,COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C\COC(=O)c2ccc(OC3OC(CO)C(O)C(O)C3O)c(OC)c2)C1CC(=O)OCCc1ccc(O)cc1 +555857,COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C\COC(=O)c2cc(OC)c(OC3OC(CO)C(O)C(O)C3O)cc2)C1CC(=O)OCCc1ccc(O)cc1,870.30263,[M+NH4]+,20.0,test,COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C\COC(=O)c2ccc(OC3OC(CO)C(O)C(O)C3O)c(OC)c2)C1CC(=O)OCCc1ccc(O)cc1 +555858,CCC(C)C1NC(=O)C2CCCN2C(=O)C(C(C)C)NC(=O)c2ccccc2NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(C)NC(=O)C(C(C)O)NC1=O,762.3832,[M-H]-,20.0,test,CCC(C)C1NC(=O)C2CCCN2C(=O)C(C(C)C)NC(=O)c2ccccc2NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(C)NC(=O)C(C(C)O)NC1=O +555859,CCC(C)C1NC(=O)C2CCCN2C(=O)C(C(C)C)NC(=O)c2ccccc2NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(C)NC(=O)C(C(C)O)NC1=O,762.3832,[M-H]-,20.0,test,CCC(C)C1NC(=O)C2CCCN2C(=O)C(C(C)C)NC(=O)c2ccccc2NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(C)NC(=O)C(C(C)O)NC1=O +555860,CCC(C)C1NC(=O)C2CCCN2C(=O)C(C(C)C)NC(=O)c2ccccc2NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(C)NC(=O)C(C(C)O)NC1=O,762.3832,[M-H]-,60.0,test,CCC(C)C1NC(=O)C2CCCN2C(=O)C(C(C)C)NC(=O)c2ccccc2NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(C)NC(=O)C(C(C)O)NC1=O +555861,CCC(C)C1NC(=O)C2CCCN2C(=O)C(C(C)C)NC(=O)c2ccccc2NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(C)NC(=O)C(C(C)O)NC1=O,762.3832,[M-H]-,30.0,test,CCC(C)C1NC(=O)C2CCCN2C(=O)C(C(C)C)NC(=O)c2ccccc2NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(C)NC(=O)C(C(C)O)NC1=O +555862,CCC(C)C1NC(=O)C2CCCN2C(=O)C(C(C)C)NC(=O)c2ccccc2NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(C)NC(=O)C(C(C)O)NC1=O,762.3832,[M-H]-,20.0,test,CCC(C)C1NC(=O)C2CCCN2C(=O)C(C(C)C)NC(=O)c2ccccc2NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(C)NC(=O)C(C(C)O)NC1=O +555863,CCC(C)C1NC(=O)C2CCCN2C(=O)C(C(C)C)NC(=O)c2ccccc2NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(C)NC(=O)C(C(C)O)NC1=O,764.39775,[M+H]+,20.0,test,CCC(C)C1NC(=O)C2CCCN2C(=O)C(C(C)C)NC(=O)c2ccccc2NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(C)NC(=O)C(C(C)O)NC1=O +555864,CCC(C)C1NC(=O)C2CCCN2C(=O)C(C(C)C)NC(=O)c2ccccc2NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(C)NC(=O)C(C(C)O)NC1=O,764.39775,[M+H]+,20.0,test,CCC(C)C1NC(=O)C2CCCN2C(=O)C(C(C)C)NC(=O)c2ccccc2NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(C)NC(=O)C(C(C)O)NC1=O +555865,CCC(C)C1NC(=O)C2CCCN2C(=O)C(C(C)C)NC(=O)c2ccccc2NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(C)NC(=O)C(C(C)O)NC1=O,764.39775,[M+H]+,60.0,test,CCC(C)C1NC(=O)C2CCCN2C(=O)C(C(C)C)NC(=O)c2ccccc2NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(C)NC(=O)C(C(C)O)NC1=O +555866,CCC(C)C1NC(=O)C2CCCN2C(=O)C(C(C)C)NC(=O)c2ccccc2NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(C)NC(=O)C(C(C)O)NC1=O,764.39775,[M+H]+,30.0,test,CCC(C)C1NC(=O)C2CCCN2C(=O)C(C(C)C)NC(=O)c2ccccc2NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(C)NC(=O)C(C(C)O)NC1=O +555867,CCC(C)C1NC(=O)C2CCCN2C(=O)C(C(C)C)NC(=O)c2ccccc2NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(C)NC(=O)C(C(C)O)NC1=O,764.39775,[M+H]+,20.0,test,CCC(C)C1NC(=O)C2CCCN2C(=O)C(C(C)C)NC(=O)c2ccccc2NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(C)NC(=O)C(C(C)O)NC1=O +555868,CCC(C)C1NC(=O)C2CCCN2C(=O)C(C(C)C)NC(=O)c2ccccc2NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(C)NC(=O)C(C(C)O)NC1=O,764.39775,[M+H]+,60.0,test,CCC(C)C1NC(=O)C2CCCN2C(=O)C(C(C)C)NC(=O)c2ccccc2NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(C)NC(=O)C(C(C)O)NC1=O +555869,CCC(C)C1NC(=O)C2CCCN2C(=O)C(C(C)C)NC(=O)c2ccccc2NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(C)NC(=O)C(C(C)O)NC1=O,764.39775,[M+H]+,30.0,test,CCC(C)C1NC(=O)C2CCCN2C(=O)C(C(C)C)NC(=O)c2ccccc2NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(C)NC(=O)C(C(C)O)NC1=O +555870,CCC(C)C1NC(=O)C2CCCN2C(=O)C(C(C)C)NC(=O)c2ccccc2NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(C)NC(=O)C(C(C)O)NC1=O,764.39775,[M+H]+,20.0,test,CCC(C)C1NC(=O)C2CCCN2C(=O)C(C(C)C)NC(=O)c2ccccc2NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(C)NC(=O)C(C(C)O)NC1=O +555871,CCC(C)C1NC(=O)C2CCCN2C(=O)C(C(C)C)NC(=O)c2ccccc2NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(C)NC(=O)C(C(C)O)NC1=O,781.4243,[M+NH4]+,20.0,test,CCC(C)C1NC(=O)C2CCCN2C(=O)C(C(C)C)NC(=O)c2ccccc2NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(C)NC(=O)C(C(C)O)NC1=O +555872,CCC(C)C1NC(=O)C2CCCN2C(=O)C(C(C)C)NC(=O)c2ccccc2NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(C)NC(=O)C(C(C)O)NC1=O,781.4243,[M+NH4]+,20.0,test,CCC(C)C1NC(=O)C2CCCN2C(=O)C(C(C)C)NC(=O)c2ccccc2NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(C)NC(=O)C(C(C)O)NC1=O +555873,CCC(C)C1NC(=O)C2CCCN2C(=O)C(C(C)C)NC(=O)c2ccccc2NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(C)NC(=O)C(C(C)O)NC1=O,781.4243,[M+NH4]+,60.0,test,CCC(C)C1NC(=O)C2CCCN2C(=O)C(C(C)C)NC(=O)c2ccccc2NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(C)NC(=O)C(C(C)O)NC1=O +555874,CCC(C)C1NC(=O)C2CCCN2C(=O)C(C(C)C)NC(=O)c2ccccc2NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(C)NC(=O)C(C(C)O)NC1=O,781.4243,[M+NH4]+,30.0,test,CCC(C)C1NC(=O)C2CCCN2C(=O)C(C(C)C)NC(=O)c2ccccc2NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(C)NC(=O)C(C(C)O)NC1=O +555875,CCC(C)C1NC(=O)C2CCCN2C(=O)C(C(C)C)NC(=O)c2ccccc2NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(C)NC(=O)C(C(C)O)NC1=O,781.4243,[M+NH4]+,20.0,test,CCC(C)C1NC(=O)C2CCCN2C(=O)C(C(C)C)NC(=O)c2ccccc2NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(C)NC(=O)C(C(C)O)NC1=O +555876,C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@@]3(O)[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@]1(O)[C@@H]2C,799.41216,[M+FA]-,20.0,test,C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@@]3(O)[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@]1(O)[C@@H]2C +555877,C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@@]3(O)[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@]1(O)[C@@H]2C,799.41216,[M+FA]-,20.0,test,C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@@]3(O)[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@]1(O)[C@@H]2C +555878,C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@@]3(O)[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@]1(O)[C@@H]2C,799.41216,[M+FA]-,15.0,test,C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@@]3(O)[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@]1(O)[C@@H]2C +555879,C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@@]3(O)[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@]1(O)[C@@H]2C,799.41216,[M+FA]-,60.0,test,C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@@]3(O)[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@]1(O)[C@@H]2C +555880,C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@@]3(O)[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@]1(O)[C@@H]2C,799.41216,[M+FA]-,30.0,test,C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@@]3(O)[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@]1(O)[C@@H]2C +555881,C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@@]3(O)[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@]1(O)[C@@H]2C,799.41216,[M+FA]-,20.0,test,C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@@]3(O)[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@]1(O)[C@@H]2C +555882,C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@@]3(O)[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@]1(O)[C@@H]2C,799.41216,[M+FA]-,60.0,test,C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@@]3(O)[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@]1(O)[C@@H]2C +555883,C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@@]3(O)[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@]1(O)[C@@H]2C,799.41216,[M+FA]-,20.0,test,C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@@]3(O)[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@]1(O)[C@@H]2C +555884,C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC(=O)[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@]1(O)[C@@H]2C,799.41216,[M+FA]-,20.0,test,C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC(=O)[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@]1(O)[C@@H]2C +555885,C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC(=O)[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@]1(O)[C@@H]2C,799.41216,[M+FA]-,60.0,test,C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC(=O)[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@]1(O)[C@@H]2C +555886,C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC(=O)[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@]1(O)[C@@H]2C,799.41216,[M+FA]-,20.0,test,C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC(=O)[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@]1(O)[C@@H]2C +555887,C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@@]3(O)[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@]1(O)[C@@H]2C,737.41067,[M+H-H2O]+,20.0,test,C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@@]3(O)[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@]1(O)[C@@H]2C +555888,C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@@]3(O)[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@]1(O)[C@@H]2C,737.41067,[M+H-H2O]+,20.0,test,C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@@]3(O)[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@]1(O)[C@@H]2C +555889,C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@@]3(O)[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@]1(O)[C@@H]2C,737.41067,[M+H-H2O]+,60.0,test,C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@@]3(O)[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@]1(O)[C@@H]2C +555890,C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@@]3(O)[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@]1(O)[C@@H]2C,737.41067,[M+H-H2O]+,15.0,test,C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@@]3(O)[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@]1(O)[C@@H]2C +555891,C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@@]3(O)[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@]1(O)[C@@H]2C,737.41067,[M+H-H2O]+,20.0,test,C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@@]3(O)[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@]1(O)[C@@H]2C +555892,C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@@]3(O)[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@]1(O)[C@@H]2C,737.41067,[M+H-H2O]+,20.0,test,C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@@]3(O)[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@]1(O)[C@@H]2C +555893,C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@@]3(O)[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@]1(O)[C@@H]2C,737.41067,[M+H-H2O]+,60.0,test,C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@@]3(O)[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@]1(O)[C@@H]2C +555894,C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@@]3(O)[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@]1(O)[C@@H]2C,737.41067,[M+H-H2O]+,15.0,test,C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@@]3(O)[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@]1(O)[C@@H]2C +555895,C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC(=O)[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@]1(O)[C@@H]2C,755.42123,[M+H]+,20.0,test,C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC(=O)[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@]1(O)[C@@H]2C +555896,C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC(=O)[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@]1(O)[C@@H]2C,755.42123,[M+H]+,20.0,test,C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC(=O)[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@]1(O)[C@@H]2C +555897,C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC(=O)[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@]1(O)[C@@H]2C,755.42123,[M+H]+,15.0,test,C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC(=O)[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@]1(O)[C@@H]2C +555898,C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC(=O)[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@]1(O)[C@@H]2C,755.42123,[M+H]+,20.0,test,C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC(=O)[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@]1(O)[C@@H]2C +555899,C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC(=O)[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@]1(O)[C@@H]2C,772.44778,[M+NH4]+,20.0,test,C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC(=O)[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@]1(O)[C@@H]2C +555900,C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC(=O)[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@]1(O)[C@@H]2C,772.44778,[M+NH4]+,20.0,test,C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC(=O)[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@]1(O)[C@@H]2C +555901,C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC(=O)[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@]1(O)[C@@H]2C,772.44778,[M+NH4]+,60.0,test,C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC(=O)[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@]1(O)[C@@H]2C +555902,C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC(=O)[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@]1(O)[C@@H]2C,772.44778,[M+NH4]+,15.0,test,C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC(=O)[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@]1(O)[C@@H]2C +555903,C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC(=O)[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@]1(O)[C@@H]2C,772.44778,[M+NH4]+,20.0,test,C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC(=O)[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@]1(O)[C@@H]2C +555904,C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC(=O)[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@]1(O)[C@@H]2C,772.44778,[M+NH4]+,20.0,test,C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC(=O)[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@]1(O)[C@@H]2C +555905,C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC(=O)[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@]1(O)[C@@H]2C,772.44778,[M+NH4]+,15.0,test,C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC(=O)[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@]1(O)[C@@H]2C +555906,C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC(=O)[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@]1(O)[C@@H]2C,772.44778,[M+NH4]+,60.0,test,C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC(=O)[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@]1(O)[C@@H]2C +555907,CC1CCC2(NC1)OC1C(O)C3C4CCC5CC(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CCC5(C)C4CCC3(C)C1C2C,784.44888,[M+FA]-,20.0,test,CC1CCC2(NC1)OC1C(O)C3C4CCC5CC(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CCC5(C)C4CCC3(C)C1C2C +555908,CC1CCC2(NC1)OC1C(O)C3C4CCC5CC(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CCC5(C)C4CCC3(C)C1C2C,784.44888,[M+FA]-,20.0,test,CC1CCC2(NC1)OC1C(O)C3C4CCC5CC(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CCC5(C)C4CCC3(C)C1C2C +555909,CC1CCC2(NC1)OC1C(O)C3C4CCC5CC(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CCC5(C)C4CCC3(C)C1C2C,784.44888,[M+FA]-,60.0,test,CC1CCC2(NC1)OC1C(O)C3C4CCC5CC(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CCC5(C)C4CCC3(C)C1C2C +555910,CC1CCC2(NC1)OC1C(O)C3C4CCC5CC(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CCC5(C)C4CCC3(C)C1C2C,784.44888,[M+FA]-,15.0,test,CC1CCC2(NC1)OC1C(O)C3C4CCC5CC(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CCC5(C)C4CCC3(C)C1C2C +555911,CC1CCC2(NC1)OC1C(O)C3C4CCC5CC(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CCC5(C)C4CCC3(C)C1C2C,784.44888,[M+FA]-,20.0,test,CC1CCC2(NC1)OC1C(O)C3C4CCC5CC(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CCC5(C)C4CCC3(C)C1C2C +555912,CC1CCC2(NC1)OC1C(O)C3C4CCC5CC(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CCC5(C)C4CCC3(C)C1C2C,784.44888,[M+FA]-,60.0,test,CC1CCC2(NC1)OC1C(O)C3C4CCC5CC(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CCC5(C)C4CCC3(C)C1C2C +555913,CC1CCC2(NC1)OC1C(O)C3C4CCC5CC(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CCC5(C)C4CCC3(C)C1C2C,784.44888,[M+FA]-,15.0,test,CC1CCC2(NC1)OC1C(O)C3C4CCC5CC(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CCC5(C)C4CCC3(C)C1C2C +555914,CC1CCC2(NC1)OC1C(O)C3C4CCC5CC(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CCC5(C)C4CCC3(C)C1C2C,784.44888,[M+FA]-,20.0,test,CC1CCC2(NC1)OC1C(O)C3C4CCC5CC(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CCC5(C)C4CCC3(C)C1C2C +555915,CC1CCC2(NC1)OC1C(O)C3C4CCC5CC(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CCC5(C)C4CCC3(C)C1C2C,739.45013,[M]+,20.0,test,CC1CCC2(NC1)OC1C(O)C3C4CCC5CC(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CCC5(C)C4CCC3(C)C1C2C +555916,CC1CCC2(NC1)OC1C(O)C3C4CCC5CC(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CCC5(C)C4CCC3(C)C1C2C,739.45013,[M]+,60.0,test,CC1CCC2(NC1)OC1C(O)C3C4CCC5CC(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CCC5(C)C4CCC3(C)C1C2C +555917,CC1CCC2(NC1)OC1C(O)C3C4CCC5CC(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CCC5(C)C4CCC3(C)C1C2C,739.45013,[M]+,20.0,test,CC1CCC2(NC1)OC1C(O)C3C4CCC5CC(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CCC5(C)C4CCC3(C)C1C2C +555918,CC1CCC2(NC1)OC1C(O)C3C4CCC5CC(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CCC5(C)C4CCC3(C)C1C2C,739.45013,[M]+,45.0,test,CC1CCC2(NC1)OC1C(O)C3C4CCC5CC(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CCC5(C)C4CCC3(C)C1C2C +555919,CC1CCC2(NC1)OC1C(O)C3C4CCC5CC(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CCC5(C)C4CCC3(C)C1C2C,740.45795,[M+H]+,20.0,test,CC1CCC2(NC1)OC1C(O)C3C4CCC5CC(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CCC5(C)C4CCC3(C)C1C2C +555920,CC1CCC2(NC1)OC1C(O)C3C4CCC5CC(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CCC5(C)C4CCC3(C)C1C2C,740.45795,[M+H]+,20.0,test,CC1CCC2(NC1)OC1C(O)C3C4CCC5CC(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CCC5(C)C4CCC3(C)C1C2C +555921,CC1CCC2(NC1)OC1C(O)C3C4CCC5CC(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CCC5(C)C4CCC3(C)C1C2C,740.45795,[M+H]+,60.0,test,CC1CCC2(NC1)OC1C(O)C3C4CCC5CC(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CCC5(C)C4CCC3(C)C1C2C +555922,CC1CCC2(NC1)OC1C(O)C3C4CCC5CC(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CCC5(C)C4CCC3(C)C1C2C,740.45795,[M+H]+,20.0,test,CC1CCC2(NC1)OC1C(O)C3C4CCC5CC(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CCC5(C)C4CCC3(C)C1C2C +555923,CC1CCC2(NC1)OC1C(O)C3C4CCC5CC(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CCC5(C)C4CCC3(C)C1C2C,740.45795,[M+H]+,45.0,test,CC1CCC2(NC1)OC1C(O)C3C4CCC5CC(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CCC5(C)C4CCC3(C)C1C2C +555924,CC1CCC2(NC1)OC1C(O)C3C4CCC5CC(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CCC5(C)C4CCC3(C)C1C2C,740.45795,[M+H]+,60.0,test,CC1CCC2(NC1)OC1C(O)C3C4CCC5CC(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CCC5(C)C4CCC3(C)C1C2C +555925,CC1CCC2(NC1)OC1C(O)C3C4CCC5CC(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CCC5(C)C4CCC3(C)C1C2C,740.45795,[M+H]+,20.0,test,CC1CCC2(NC1)OC1C(O)C3C4CCC5CC(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CCC5(C)C4CCC3(C)C1C2C +555926,CC1CCC2(NC1)OC1C(O)C3C4CCC5CC(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CCC5(C)C4CCC3(C)C1C2C,740.45795,[M+H]+,45.0,test,CC1CCC2(NC1)OC1C(O)C3C4CCC5CC(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CCC5(C)C4CCC3(C)C1C2C +555927,N[C@@H](CS)C(=O)O,122.02703,[M+H]+,20.0,test,N[C@@H](CS)C(=O)O +555928,N[C@@H](CS)C(=O)O,122.02703,[M+H]+,20.0,test,N[C@@H](CS)C(=O)O +555929,N[C@@H](CS)C(=O)O,122.02703,[M+H]+,60.0,test,N[C@@H](CS)C(=O)O +555930,N[C@@H](CS)C(=O)O,122.02703,[M+H]+,15.0,test,N[C@@H](CS)C(=O)O +555931,N[C@@H](CS)C(=O)O,122.02703,[M+H]+,20.0,test,N[C@@H](CS)C(=O)O +555932,N[C@@H](CS)C(=O)O,122.02703,[M+H]+,20.0,test,N[C@@H](CS)C(=O)O +555933,N[C@@H](CS)C(=O)O,122.02703,[M+H]+,20.0,test,N[C@@H](CS)C(=O)O +555934,N[C@@H](CS)C(=O)O,122.02703,[M+H]+,60.0,test,N[C@@H](CS)C(=O)O +555935,N[C@@H](CS)C(=O)O,122.02703,[M+H]+,15.0,test,N[C@@H](CS)C(=O)O +555936,N[C@@H](CS)C(=O)O,122.02703,[M+H]+,20.0,test,N[C@@H](CS)C(=O)O +555937,CC(=O)O[C@H]1[C@H](O[C@H]2[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)O[C@@H](C)[C@H](OC(=O)/C=C/c2ccccc2)[C@H]1OC(=O)/C=C/c1ccccc1,855.2717,[M+FA]-,20.0,test,CC(=O)O[C@H]1[C@H](O[C@H]2[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)O[C@@H](C)[C@H](OC(=O)/C=C/c2ccccc2)[C@H]1OC(=O)/C=C/c1ccccc1 +555938,CC(=O)O[C@H]1[C@H](O[C@H]2[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)O[C@@H](C)[C@H](OC(=O)/C=C/c2ccccc2)[C@H]1OC(=O)/C=C/c1ccccc1,855.2717,[M+FA]-,20.0,test,CC(=O)O[C@H]1[C@H](O[C@H]2[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)O[C@@H](C)[C@H](OC(=O)/C=C/c2ccccc2)[C@H]1OC(=O)/C=C/c1ccccc1 +555939,CC(=O)O[C@H]1[C@H](O[C@H]2[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)O[C@@H](C)[C@H](OC(=O)/C=C/c2ccccc2)[C@H]1OC(=O)/C=C/c1ccccc1,855.2717,[M+FA]-,60.0,test,CC(=O)O[C@H]1[C@H](O[C@H]2[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)O[C@@H](C)[C@H](OC(=O)/C=C/c2ccccc2)[C@H]1OC(=O)/C=C/c1ccccc1 +555940,CC(=O)O[C@H]1[C@H](O[C@H]2[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)O[C@@H](C)[C@H](OC(=O)/C=C/c2ccccc2)[C@H]1OC(=O)/C=C/c1ccccc1,855.2717,[M+FA]-,15.0,test,CC(=O)O[C@H]1[C@H](O[C@H]2[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)O[C@@H](C)[C@H](OC(=O)/C=C/c2ccccc2)[C@H]1OC(=O)/C=C/c1ccccc1 +555941,CC(=O)O[C@H]1[C@H](O[C@H]2[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)O[C@@H](C)[C@H](OC(=O)/C=C/c2ccccc2)[C@H]1OC(=O)/C=C/c1ccccc1,855.2717,[M+FA]-,20.0,test,CC(=O)O[C@H]1[C@H](O[C@H]2[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)O[C@@H](C)[C@H](OC(=O)/C=C/c2ccccc2)[C@H]1OC(=O)/C=C/c1ccccc1 +555942,CC(=O)O[C@H]1[C@H](O[C@H]2[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)O[C@@H](C)[C@H](OC(=O)/C=C/c2ccccc2)[C@H]1OC(=O)/C=C/c1ccccc1,855.2717,[M+FA]-,60.0,test,CC(=O)O[C@H]1[C@H](O[C@H]2[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)O[C@@H](C)[C@H](OC(=O)/C=C/c2ccccc2)[C@H]1OC(=O)/C=C/c1ccccc1 +555943,CC(=O)O[C@H]1[C@H](O[C@H]2[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)O[C@@H](C)[C@H](OC(=O)/C=C/c2ccccc2)[C@H]1OC(=O)/C=C/c1ccccc1,855.2717,[M+FA]-,15.0,test,CC(=O)O[C@H]1[C@H](O[C@H]2[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)O[C@@H](C)[C@H](OC(=O)/C=C/c2ccccc2)[C@H]1OC(=O)/C=C/c1ccccc1 +555944,CC(=O)O[C@H]1[C@H](O[C@H]2[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)O[C@@H](C)[C@H](OC(=O)/C=C/c2ccccc2)[C@H]1OC(=O)/C=C/c1ccccc1,855.2717,[M+FA]-,20.0,test,CC(=O)O[C@H]1[C@H](O[C@H]2[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)O[C@@H](C)[C@H](OC(=O)/C=C/c2ccccc2)[C@H]1OC(=O)/C=C/c1ccccc1 +555945,CC(=O)O[C@H]1[C@H](O[C@H]2[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)O[C@@H](C)[C@H](OC(=O)/C=C/c2ccccc2)[C@H]1OC(=O)/C=C/c1ccccc1,828.30732,[M+NH4]+,20.0,test,CC(=O)O[C@H]1[C@H](O[C@H]2[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)O[C@@H](C)[C@H](OC(=O)/C=C/c2ccccc2)[C@H]1OC(=O)/C=C/c1ccccc1 +555946,CC(=O)O[C@H]1[C@H](O[C@H]2[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)O[C@@H](C)[C@H](OC(=O)/C=C/c2ccccc2)[C@H]1OC(=O)/C=C/c1ccccc1,828.30732,[M+NH4]+,20.0,test,CC(=O)O[C@H]1[C@H](O[C@H]2[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)O[C@@H](C)[C@H](OC(=O)/C=C/c2ccccc2)[C@H]1OC(=O)/C=C/c1ccccc1 +555947,CC(=O)O[C@H]1[C@H](O[C@H]2[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)O[C@@H](C)[C@H](OC(=O)/C=C/c2ccccc2)[C@H]1OC(=O)/C=C/c1ccccc1,828.30732,[M+NH4]+,60.0,test,CC(=O)O[C@H]1[C@H](O[C@H]2[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)O[C@@H](C)[C@H](OC(=O)/C=C/c2ccccc2)[C@H]1OC(=O)/C=C/c1ccccc1 +555948,CC(=O)O[C@H]1[C@H](O[C@H]2[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)O[C@@H](C)[C@H](OC(=O)/C=C/c2ccccc2)[C@H]1OC(=O)/C=C/c1ccccc1,828.30732,[M+NH4]+,15.0,test,CC(=O)O[C@H]1[C@H](O[C@H]2[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)O[C@@H](C)[C@H](OC(=O)/C=C/c2ccccc2)[C@H]1OC(=O)/C=C/c1ccccc1 +555949,CC(=O)O[C@H]1[C@H](O[C@H]2[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)O[C@@H](C)[C@H](OC(=O)/C=C/c2ccccc2)[C@H]1OC(=O)/C=C/c1ccccc1,828.30732,[M+NH4]+,20.0,test,CC(=O)O[C@H]1[C@H](O[C@H]2[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)O[C@@H](C)[C@H](OC(=O)/C=C/c2ccccc2)[C@H]1OC(=O)/C=C/c1ccccc1 +555950,CC(=O)O[C@H]1[C@H](O[C@H]2[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)O[C@@H](C)[C@H](OC(=O)/C=C/c2ccccc2)[C@H]1OC(=O)/C=C/c1ccccc1,828.30732,[M+NH4]+,60.0,test,CC(=O)O[C@H]1[C@H](O[C@H]2[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)O[C@@H](C)[C@H](OC(=O)/C=C/c2ccccc2)[C@H]1OC(=O)/C=C/c1ccccc1 +555951,CC(=O)O[C@H]1[C@H](O[C@H]2[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)O[C@@H](C)[C@H](OC(=O)/C=C/c2ccccc2)[C@H]1OC(=O)/C=C/c1ccccc1,828.30732,[M+NH4]+,15.0,test,CC(=O)O[C@H]1[C@H](O[C@H]2[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)O[C@@H](C)[C@H](OC(=O)/C=C/c2ccccc2)[C@H]1OC(=O)/C=C/c1ccccc1 +555952,CC(=O)O[C@H]1[C@H](O[C@H]2[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)O[C@@H](C)[C@H](OC(=O)/C=C/c2ccccc2)[C@H]1OC(=O)/C=C/c1ccccc1,828.30732,[M+NH4]+,20.0,test,CC(=O)O[C@H]1[C@H](O[C@H]2[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)O[C@@H](C)[C@H](OC(=O)/C=C/c2ccccc2)[C@H]1OC(=O)/C=C/c1ccccc1 +555953,CC1OC(OC2C(C)OC(c3c(O)c(C(=O)CCc4ccc(O)cc4)c(OC4OC(CO)C(O)C4O)cc3O)C(O)C2O)C(O)C(OC(=O)/C=C/c2ccc(O)cc2)C1O,843.2717,[M-H]-,20.0,test,CC1OC(OC2C(C)OC(c3c(O)cc(OC4OC(CO)C(O)C4O)c(C(=O)CCc4ccc(O)cc4)c3O)C(O)C2O)C(O)C(OC(=O)/C=C/c2ccc(O)cc2)C1O +555954,CC1OC(OC2C(C)OC(c3c(O)c(C(=O)CCc4ccc(O)cc4)c(OC4OC(CO)C(O)C4O)cc3O)C(O)C2O)C(O)C(OC(=O)/C=C/c2ccc(O)cc2)C1O,843.2717,[M-H]-,20.0,test,CC1OC(OC2C(C)OC(c3c(O)cc(OC4OC(CO)C(O)C4O)c(C(=O)CCc4ccc(O)cc4)c3O)C(O)C2O)C(O)C(OC(=O)/C=C/c2ccc(O)cc2)C1O +555955,CC1OC(OC2C(C)OC(c3c(O)c(C(=O)CCc4ccc(O)cc4)c(OC4OC(CO)C(O)C4O)cc3O)C(O)C2O)C(O)C(OC(=O)/C=C/c2ccc(O)cc2)C1O,843.2717,[M-H]-,60.0,test,CC1OC(OC2C(C)OC(c3c(O)cc(OC4OC(CO)C(O)C4O)c(C(=O)CCc4ccc(O)cc4)c3O)C(O)C2O)C(O)C(OC(=O)/C=C/c2ccc(O)cc2)C1O +555956,CC1OC(OC2C(C)OC(c3c(O)c(C(=O)CCc4ccc(O)cc4)c(OC4OC(CO)C(O)C4O)cc3O)C(O)C2O)C(O)C(OC(=O)/C=C/c2ccc(O)cc2)C1O,843.2717,[M-H]-,30.0,test,CC1OC(OC2C(C)OC(c3c(O)cc(OC4OC(CO)C(O)C4O)c(C(=O)CCc4ccc(O)cc4)c3O)C(O)C2O)C(O)C(OC(=O)/C=C/c2ccc(O)cc2)C1O +555957,CC1OC(OC2C(C)OC(c3c(O)c(C(=O)CCc4ccc(O)cc4)c(OC4OC(CO)C(O)C4O)cc3O)C(O)C2O)C(O)C(OC(=O)/C=C/c2ccc(O)cc2)C1O,843.2717,[M-H]-,60.0,test,CC1OC(OC2C(C)OC(c3c(O)cc(OC4OC(CO)C(O)C4O)c(C(=O)CCc4ccc(O)cc4)c3O)C(O)C2O)C(O)C(OC(=O)/C=C/c2ccc(O)cc2)C1O +555958,CC1OC(OC2C(C)OC(c3c(O)c(C(=O)CCc4ccc(O)cc4)c(OC4OC(CO)C(O)C4O)cc3O)C(O)C2O)C(O)C(OC(=O)/C=C/c2ccc(O)cc2)C1O,843.2717,[M-H]-,30.0,test,CC1OC(OC2C(C)OC(c3c(O)cc(OC4OC(CO)C(O)C4O)c(C(=O)CCc4ccc(O)cc4)c3O)C(O)C2O)C(O)C(OC(=O)/C=C/c2ccc(O)cc2)C1O +555959,CC1OC(OC2C(C)OC(c3c(O)c(C(=O)CCc4ccc(O)cc4)c(OC4OC(CO)C(O)C4O)cc3O)C(O)C2O)C(O)C(OC(=O)/C=C/c2ccc(O)cc2)C1O,845.28626,[M+H]+,20.0,test,CC1OC(OC2C(C)OC(c3c(O)cc(OC4OC(CO)C(O)C4O)c(C(=O)CCc4ccc(O)cc4)c3O)C(O)C2O)C(O)C(OC(=O)/C=C/c2ccc(O)cc2)C1O +555960,CC1OC(OC2C(C)OC(c3c(O)c(C(=O)CCc4ccc(O)cc4)c(OC4OC(CO)C(O)C4O)cc3O)C(O)C2O)C(O)C(OC(=O)/C=C/c2ccc(O)cc2)C1O,845.28626,[M+H]+,20.0,test,CC1OC(OC2C(C)OC(c3c(O)cc(OC4OC(CO)C(O)C4O)c(C(=O)CCc4ccc(O)cc4)c3O)C(O)C2O)C(O)C(OC(=O)/C=C/c2ccc(O)cc2)C1O +555961,CC1OC(OC2C(C)OC(c3c(O)c(C(=O)CCc4ccc(O)cc4)c(OC4OC(CO)C(O)C4O)cc3O)C(O)C2O)C(O)C(OC(=O)/C=C/c2ccc(O)cc2)C1O,845.28626,[M+H]+,60.0,test,CC1OC(OC2C(C)OC(c3c(O)cc(OC4OC(CO)C(O)C4O)c(C(=O)CCc4ccc(O)cc4)c3O)C(O)C2O)C(O)C(OC(=O)/C=C/c2ccc(O)cc2)C1O +555962,CC1OC(OC2C(C)OC(c3c(O)c(C(=O)CCc4ccc(O)cc4)c(OC4OC(CO)C(O)C4O)cc3O)C(O)C2O)C(O)C(OC(=O)/C=C/c2ccc(O)cc2)C1O,845.28626,[M+H]+,15.0,test,CC1OC(OC2C(C)OC(c3c(O)cc(OC4OC(CO)C(O)C4O)c(C(=O)CCc4ccc(O)cc4)c3O)C(O)C2O)C(O)C(OC(=O)/C=C/c2ccc(O)cc2)C1O +555963,CC1OC(OC2C(C)OC(c3c(O)c(C(=O)CCc4ccc(O)cc4)c(OC4OC(CO)C(O)C4O)cc3O)C(O)C2O)C(O)C(OC(=O)/C=C/c2ccc(O)cc2)C1O,845.28626,[M+H]+,20.0,test,CC1OC(OC2C(C)OC(c3c(O)cc(OC4OC(CO)C(O)C4O)c(C(=O)CCc4ccc(O)cc4)c3O)C(O)C2O)C(O)C(OC(=O)/C=C/c2ccc(O)cc2)C1O +555964,CC1OC(OC2C(C)OC(c3c(O)c(C(=O)CCc4ccc(O)cc4)c(OC4OC(CO)C(O)C4O)cc3O)C(O)C2O)C(O)C(OC(=O)/C=C/c2ccc(O)cc2)C1O,862.3128,[M+NH4]+,20.0,test,CC1OC(OC2C(C)OC(c3c(O)cc(OC4OC(CO)C(O)C4O)c(C(=O)CCc4ccc(O)cc4)c3O)C(O)C2O)C(O)C(OC(=O)/C=C/c2ccc(O)cc2)C1O +555965,CC1OC(OC2C(C)OC(c3c(O)c(C(=O)CCc4ccc(O)cc4)c(OC4OC(CO)C(O)C4O)cc3O)C(O)C2O)C(O)C(OC(=O)/C=C/c2ccc(O)cc2)C1O,862.3128,[M+NH4]+,20.0,test,CC1OC(OC2C(C)OC(c3c(O)cc(OC4OC(CO)C(O)C4O)c(C(=O)CCc4ccc(O)cc4)c3O)C(O)C2O)C(O)C(OC(=O)/C=C/c2ccc(O)cc2)C1O +555966,CC1OC(OC2C(C)OC(c3c(O)c(C(=O)CCc4ccc(O)cc4)c(OC4OC(CO)C(O)C4O)cc3O)C(O)C2O)C(O)C(OC(=O)/C=C/c2ccc(O)cc2)C1O,862.3128,[M+NH4]+,60.0,test,CC1OC(OC2C(C)OC(c3c(O)cc(OC4OC(CO)C(O)C4O)c(C(=O)CCc4ccc(O)cc4)c3O)C(O)C2O)C(O)C(OC(=O)/C=C/c2ccc(O)cc2)C1O +555967,CC1OC(OC2C(C)OC(c3c(O)c(C(=O)CCc4ccc(O)cc4)c(OC4OC(CO)C(O)C4O)cc3O)C(O)C2O)C(O)C(OC(=O)/C=C/c2ccc(O)cc2)C1O,862.3128,[M+NH4]+,15.0,test,CC1OC(OC2C(C)OC(c3c(O)cc(OC4OC(CO)C(O)C4O)c(C(=O)CCc4ccc(O)cc4)c3O)C(O)C2O)C(O)C(OC(=O)/C=C/c2ccc(O)cc2)C1O +555968,CC1OC(OC2C(C)OC(c3c(O)c(C(=O)CCc4ccc(O)cc4)c(OC4OC(CO)C(O)C4O)cc3O)C(O)C2O)C(O)C(OC(=O)/C=C/c2ccc(O)cc2)C1O,862.3128,[M+NH4]+,20.0,test,CC1OC(OC2C(C)OC(c3c(O)cc(OC4OC(CO)C(O)C4O)c(C(=O)CCc4ccc(O)cc4)c3O)C(O)C2O)C(O)C(OC(=O)/C=C/c2ccc(O)cc2)C1O +555969,C=C1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@H](O)[C@@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)[C@](C)(C=O)C5CC[C@]43C)C2C1,826.42196,[M+NH4]+,20.0,test,C=C1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@H](O)[C@@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)[C@](C)(C=O)C5CC[C@]43C)C2C1 +555970,C=C1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@H](O)[C@@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)[C@](C)(C=O)C5CC[C@]43C)C2C1,826.42196,[M+NH4]+,20.0,test,C=C1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@H](O)[C@@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)[C@](C)(C=O)C5CC[C@]43C)C2C1 +555971,C=C1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@H](O)[C@@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)[C@](C)(C=O)C5CC[C@]43C)C2C1,826.42196,[M+NH4]+,60.0,test,C=C1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@H](O)[C@@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)[C@](C)(C=O)C5CC[C@]43C)C2C1 +555972,C=C1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@H](O)[C@@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)[C@](C)(C=O)C5CC[C@]43C)C2C1,826.42196,[M+NH4]+,15.0,test,C=C1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@H](O)[C@@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)[C@](C)(C=O)C5CC[C@]43C)C2C1 +555973,C=C1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@H](O)[C@@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)[C@](C)(C=O)C5CC[C@]43C)C2C1,826.42196,[M+NH4]+,20.0,test,C=C1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@H](O)[C@@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)[C@](C)(C=O)C5CC[C@]43C)C2C1 +555974,CCC(O)CC1CCC(C(C)C(=O)OC(C)CC2CCC(C(C)C(=O)OC(C)CC3CCC(C(C)C(=O)OC(C)CC4CCC(C(C)C(=O)O)O4)O3)O2)O1,767.45872,[M-H]-,20.0,test,CCC(O)CC1CCC(C(C)C(=O)OC(C)CC2CCC(C(C)C(=O)OC(C)CC3CCC(C(C)C(=O)OC(C)CC4CCC(C(C)C(=O)O)O4)O3)O2)O1 +555975,CCC(O)CC1CCC(C(C)C(=O)OC(C)CC2CCC(C(C)C(=O)OC(C)CC3CCC(C(C)C(=O)OC(C)CC4CCC(C(C)C(=O)O)O4)O3)O2)O1,767.45872,[M-H]-,20.0,test,CCC(O)CC1CCC(C(C)C(=O)OC(C)CC2CCC(C(C)C(=O)OC(C)CC3CCC(C(C)C(=O)OC(C)CC4CCC(C(C)C(=O)O)O4)O3)O2)O1 +555976,CCC(O)CC1CCC(C(C)C(=O)OC(C)CC2CCC(C(C)C(=O)OC(C)CC3CCC(C(C)C(=O)OC(C)CC4CCC(C(C)C(=O)O)O4)O3)O2)O1,767.45872,[M-H]-,60.0,test,CCC(O)CC1CCC(C(C)C(=O)OC(C)CC2CCC(C(C)C(=O)OC(C)CC3CCC(C(C)C(=O)OC(C)CC4CCC(C(C)C(=O)O)O4)O3)O2)O1 +555977,CCC(O)CC1CCC(C(C)C(=O)OC(C)CC2CCC(C(C)C(=O)OC(C)CC3CCC(C(C)C(=O)OC(C)CC4CCC(C(C)C(=O)O)O4)O3)O2)O1,767.45872,[M-H]-,30.0,test,CCC(O)CC1CCC(C(C)C(=O)OC(C)CC2CCC(C(C)C(=O)OC(C)CC3CCC(C(C)C(=O)OC(C)CC4CCC(C(C)C(=O)O)O4)O3)O2)O1 +555978,CCC(O)CC1CCC(C(C)C(=O)OC(C)CC2CCC(C(C)C(=O)OC(C)CC3CCC(C(C)C(=O)OC(C)CC4CCC(C(C)C(=O)O)O4)O3)O2)O1,767.45872,[M-H]-,20.0,test,CCC(O)CC1CCC(C(C)C(=O)OC(C)CC2CCC(C(C)C(=O)OC(C)CC3CCC(C(C)C(=O)OC(C)CC4CCC(C(C)C(=O)O)O4)O3)O2)O1 +555979,CCC(O)CC1CCC(C(C)C(=O)OC(C)CC2CCC(C(C)C(=O)OC(C)CC3CCC(C(C)C(=O)OC(C)CC4CCC(C(C)C(=O)O)O4)O3)O2)O1,767.45872,[M-H]-,60.0,test,CCC(O)CC1CCC(C(C)C(=O)OC(C)CC2CCC(C(C)C(=O)OC(C)CC3CCC(C(C)C(=O)OC(C)CC4CCC(C(C)C(=O)O)O4)O3)O2)O1 +555980,CCC(O)CC1CCC(C(C)C(=O)OC(C)CC2CCC(C(C)C(=O)OC(C)CC3CCC(C(C)C(=O)OC(C)CC4CCC(C(C)C(=O)O)O4)O3)O2)O1,767.45872,[M-H]-,30.0,test,CCC(O)CC1CCC(C(C)C(=O)OC(C)CC2CCC(C(C)C(=O)OC(C)CC3CCC(C(C)C(=O)OC(C)CC4CCC(C(C)C(=O)O)O4)O3)O2)O1 +555981,CCC(O)CC1CCC(C(C)C(=O)OC(C)CC2CCC(C(C)C(=O)OC(C)CC3CCC(C(C)C(=O)OC(C)CC4CCC(C(C)C(=O)O)O4)O3)O2)O1,767.45872,[M-H]-,20.0,test,CCC(O)CC1CCC(C(C)C(=O)OC(C)CC2CCC(C(C)C(=O)OC(C)CC3CCC(C(C)C(=O)OC(C)CC4CCC(C(C)C(=O)O)O4)O3)O2)O1 +555982,CCC(O)CC1CCC(C(C)C(=O)OC(C)CC2CCC(C(C)C(=O)OC(C)CC3CCC(C(C)C(=O)OC(C)CC4CCC(C(C)C(=O)O)O4)O3)O2)O1,769.47327,[M+H]+,20.0,test,CCC(O)CC1CCC(C(C)C(=O)OC(C)CC2CCC(C(C)C(=O)OC(C)CC3CCC(C(C)C(=O)OC(C)CC4CCC(C(C)C(=O)O)O4)O3)O2)O1 +555983,CCC(O)CC1CCC(C(C)C(=O)OC(C)CC2CCC(C(C)C(=O)OC(C)CC3CCC(C(C)C(=O)OC(C)CC4CCC(C(C)C(=O)O)O4)O3)O2)O1,769.47327,[M+H]+,20.0,test,CCC(O)CC1CCC(C(C)C(=O)OC(C)CC2CCC(C(C)C(=O)OC(C)CC3CCC(C(C)C(=O)OC(C)CC4CCC(C(C)C(=O)O)O4)O3)O2)O1 +555984,CCC(O)CC1CCC(C(C)C(=O)OC(C)CC2CCC(C(C)C(=O)OC(C)CC3CCC(C(C)C(=O)OC(C)CC4CCC(C(C)C(=O)O)O4)O3)O2)O1,769.47327,[M+H]+,60.0,test,CCC(O)CC1CCC(C(C)C(=O)OC(C)CC2CCC(C(C)C(=O)OC(C)CC3CCC(C(C)C(=O)OC(C)CC4CCC(C(C)C(=O)O)O4)O3)O2)O1 +555985,CCC(O)CC1CCC(C(C)C(=O)OC(C)CC2CCC(C(C)C(=O)OC(C)CC3CCC(C(C)C(=O)OC(C)CC4CCC(C(C)C(=O)O)O4)O3)O2)O1,769.47327,[M+H]+,15.0,test,CCC(O)CC1CCC(C(C)C(=O)OC(C)CC2CCC(C(C)C(=O)OC(C)CC3CCC(C(C)C(=O)OC(C)CC4CCC(C(C)C(=O)O)O4)O3)O2)O1 +555986,CCC(O)CC1CCC(C(C)C(=O)OC(C)CC2CCC(C(C)C(=O)OC(C)CC3CCC(C(C)C(=O)OC(C)CC4CCC(C(C)C(=O)O)O4)O3)O2)O1,769.47327,[M+H]+,20.0,test,CCC(O)CC1CCC(C(C)C(=O)OC(C)CC2CCC(C(C)C(=O)OC(C)CC3CCC(C(C)C(=O)OC(C)CC4CCC(C(C)C(=O)O)O4)O3)O2)O1 +555987,CCC(O)CC1CCC(C(C)C(=O)OC(C)CC2CCC(C(C)C(=O)OC(C)CC3CCC(C(C)C(=O)OC(C)CC4CCC(C(C)C(=O)O)O4)O3)O2)O1,786.49982,[M+NH4]+,20.0,test,CCC(O)CC1CCC(C(C)C(=O)OC(C)CC2CCC(C(C)C(=O)OC(C)CC3CCC(C(C)C(=O)OC(C)CC4CCC(C(C)C(=O)O)O4)O3)O2)O1 +555988,CCC(O)CC1CCC(C(C)C(=O)OC(C)CC2CCC(C(C)C(=O)OC(C)CC3CCC(C(C)C(=O)OC(C)CC4CCC(C(C)C(=O)O)O4)O3)O2)O1,786.49982,[M+NH4]+,20.0,test,CCC(O)CC1CCC(C(C)C(=O)OC(C)CC2CCC(C(C)C(=O)OC(C)CC3CCC(C(C)C(=O)OC(C)CC4CCC(C(C)C(=O)O)O4)O3)O2)O1 +555989,CCC(O)CC1CCC(C(C)C(=O)OC(C)CC2CCC(C(C)C(=O)OC(C)CC3CCC(C(C)C(=O)OC(C)CC4CCC(C(C)C(=O)O)O4)O3)O2)O1,786.49982,[M+NH4]+,60.0,test,CCC(O)CC1CCC(C(C)C(=O)OC(C)CC2CCC(C(C)C(=O)OC(C)CC3CCC(C(C)C(=O)OC(C)CC4CCC(C(C)C(=O)O)O4)O3)O2)O1 +555990,CCC(O)CC1CCC(C(C)C(=O)OC(C)CC2CCC(C(C)C(=O)OC(C)CC3CCC(C(C)C(=O)OC(C)CC4CCC(C(C)C(=O)O)O4)O3)O2)O1,786.49982,[M+NH4]+,30.0,test,CCC(O)CC1CCC(C(C)C(=O)OC(C)CC2CCC(C(C)C(=O)OC(C)CC3CCC(C(C)C(=O)OC(C)CC4CCC(C(C)C(=O)O)O4)O3)O2)O1 +555991,CCC(O)CC1CCC(C(C)C(=O)OC(C)CC2CCC(C(C)C(=O)OC(C)CC3CCC(C(C)C(=O)OC(C)CC4CCC(C(C)C(=O)O)O4)O3)O2)O1,786.49982,[M+NH4]+,20.0,test,CCC(O)CC1CCC(C(C)C(=O)OC(C)CC2CCC(C(C)C(=O)OC(C)CC3CCC(C(C)C(=O)OC(C)CC4CCC(C(C)C(=O)O)O4)O3)O2)O1 +555992,CCC(O)CC1CCC(C(C)C(=O)OC(C)CC2CCC(C(C)C(=O)OC(C)CC3CCC(C(C)C(=O)OC(C)CC4CCC(C(C)C(=O)O)O4)O3)O2)O1,786.49982,[M+NH4]+,60.0,test,CCC(O)CC1CCC(C(C)C(=O)OC(C)CC2CCC(C(C)C(=O)OC(C)CC3CCC(C(C)C(=O)OC(C)CC4CCC(C(C)C(=O)O)O4)O3)O2)O1 +555993,CCC(O)CC1CCC(C(C)C(=O)OC(C)CC2CCC(C(C)C(=O)OC(C)CC3CCC(C(C)C(=O)OC(C)CC4CCC(C(C)C(=O)O)O4)O3)O2)O1,786.49982,[M+NH4]+,30.0,test,CCC(O)CC1CCC(C(C)C(=O)OC(C)CC2CCC(C(C)C(=O)OC(C)CC3CCC(C(C)C(=O)OC(C)CC4CCC(C(C)C(=O)O)O4)O3)O2)O1 +555994,CCC(O)CC1CCC(C(C)C(=O)OC(C)CC2CCC(C(C)C(=O)OC(C)CC3CCC(C(C)C(=O)OC(C)CC4CCC(C(C)C(=O)O)O4)O3)O2)O1,786.49982,[M+NH4]+,20.0,test,CCC(O)CC1CCC(C(C)C(=O)OC(C)CC2CCC(C(C)C(=O)OC(C)CC3CCC(C(C)C(=O)OC(C)CC4CCC(C(C)C(=O)O)O4)O3)O2)O1 +555995,CCC(O)CC1CCC(C(C)C(=O)OC(C)CC2CCC(C(C)C(=O)OC(C)CC3CCC(C(C)C(=O)OC(C)CC4CCC(C(C)C(=O)O)O4)O3)O2)O1,791.45521,[M+Na]+,20.0,test,CCC(O)CC1CCC(C(C)C(=O)OC(C)CC2CCC(C(C)C(=O)OC(C)CC3CCC(C(C)C(=O)OC(C)CC4CCC(C(C)C(=O)O)O4)O3)O2)O1 +555996,CCC(O)CC1CCC(C(C)C(=O)OC(C)CC2CCC(C(C)C(=O)OC(C)CC3CCC(C(C)C(=O)OC(C)CC4CCC(C(C)C(=O)O)O4)O3)O2)O1,791.45521,[M+Na]+,20.0,test,CCC(O)CC1CCC(C(C)C(=O)OC(C)CC2CCC(C(C)C(=O)OC(C)CC3CCC(C(C)C(=O)OC(C)CC4CCC(C(C)C(=O)O)O4)O3)O2)O1 +555997,CCC(O)CC1CCC(C(C)C(=O)OC(C)CC2CCC(C(C)C(=O)OC(C)CC3CCC(C(C)C(=O)OC(C)CC4CCC(C(C)C(=O)O)O4)O3)O2)O1,791.45521,[M+Na]+,60.0,test,CCC(O)CC1CCC(C(C)C(=O)OC(C)CC2CCC(C(C)C(=O)OC(C)CC3CCC(C(C)C(=O)OC(C)CC4CCC(C(C)C(=O)O)O4)O3)O2)O1 +555998,CCC(O)CC1CCC(C(C)C(=O)OC(C)CC2CCC(C(C)C(=O)OC(C)CC3CCC(C(C)C(=O)OC(C)CC4CCC(C(C)C(=O)O)O4)O3)O2)O1,791.45521,[M+Na]+,20.0,test,CCC(O)CC1CCC(C(C)C(=O)OC(C)CC2CCC(C(C)C(=O)OC(C)CC3CCC(C(C)C(=O)OC(C)CC4CCC(C(C)C(=O)O)O4)O3)O2)O1 +555999,CCC(O)CC1CCC(C(C)C(=O)OC(C)CC2CCC(C(C)C(=O)OC(C)CC3CCC(C(C)C(=O)OC(C)CC4CCC(C(C)C(=O)O)O4)O3)O2)O1,791.45521,[M+Na]+,45.0,test,CCC(O)CC1CCC(C(C)C(=O)OC(C)CC2CCC(C(C)C(=O)OC(C)CC3CCC(C(C)C(=O)OC(C)CC4CCC(C(C)C(=O)O)O4)O3)O2)O1 +556000,C[C@H](CCC(=O)O)C[C@H](C)C[C@H](C)C(=O)/C=C(\O)[C@H](C)C[C@H](C)C/C=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)C[C@@H]1CC[C@@](C)([C@H]2CC[C@@](C)([C@@H](C)O)O2)O1,707.51036,[M-H]-,20.0,test,C[C@H](CCC(=O)O)C[C@H](C)C[C@H](C)C(=O)/C=C(\O)[C@H](C)C[C@H](C)C/C=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)C[C@@H]1CC[C@@](C)([C@H]2CC[C@@](C)([C@@H](C)O)O2)O1 +556001,C[C@H](CCC(=O)O)C[C@H](C)C[C@H](C)C(=O)/C=C(\O)[C@H](C)C[C@H](C)C/C=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)C[C@@H]1CC[C@@](C)([C@H]2CC[C@@](C)([C@@H](C)O)O2)O1,707.51036,[M-H]-,20.0,test,C[C@H](CCC(=O)O)C[C@H](C)C[C@H](C)C(=O)/C=C(\O)[C@H](C)C[C@H](C)C/C=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)C[C@@H]1CC[C@@](C)([C@H]2CC[C@@](C)([C@@H](C)O)O2)O1 +556002,C[C@H](CCC(=O)O)C[C@H](C)C[C@H](C)C(=O)/C=C(\O)[C@H](C)C[C@H](C)C/C=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)C[C@@H]1CC[C@@](C)([C@H]2CC[C@@](C)([C@@H](C)O)O2)O1,707.51036,[M-H]-,60.0,test,C[C@H](CCC(=O)O)C[C@H](C)C[C@H](C)C(=O)/C=C(\O)[C@H](C)C[C@H](C)C/C=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)C[C@@H]1CC[C@@](C)([C@H]2CC[C@@](C)([C@@H](C)O)O2)O1 +556003,C[C@H](CCC(=O)O)C[C@H](C)C[C@H](C)C(=O)/C=C(\O)[C@H](C)C[C@H](C)C/C=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)C[C@@H]1CC[C@@](C)([C@H]2CC[C@@](C)([C@@H](C)O)O2)O1,707.51036,[M-H]-,45.0,test,C[C@H](CCC(=O)O)C[C@H](C)C[C@H](C)C(=O)/C=C(\O)[C@H](C)C[C@H](C)C/C=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)C[C@@H]1CC[C@@](C)([C@H]2CC[C@@](C)([C@@H](C)O)O2)O1 +556004,C[C@H](CCC(=O)O)C[C@H](C)C[C@H](C)C(=O)/C=C(\O)[C@H](C)C[C@H](C)C/C=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)C[C@@H]1CC[C@@](C)([C@H]2CC[C@@](C)([C@@H](C)O)O2)O1,709.52491,[M+H]+,20.0,test,C[C@H](CCC(=O)O)C[C@H](C)C[C@H](C)C(=O)/C=C(\O)[C@H](C)C[C@H](C)C/C=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)C[C@@H]1CC[C@@](C)([C@H]2CC[C@@](C)([C@@H](C)O)O2)O1 +556005,C[C@H](CCC(=O)O)C[C@H](C)C[C@H](C)C(=O)/C=C(\O)[C@H](C)C[C@H](C)C/C=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)C[C@@H]1CC[C@@](C)([C@H]2CC[C@@](C)([C@@H](C)O)O2)O1,709.52491,[M+H]+,20.0,test,C[C@H](CCC(=O)O)C[C@H](C)C[C@H](C)C(=O)/C=C(\O)[C@H](C)C[C@H](C)C/C=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)C[C@@H]1CC[C@@](C)([C@H]2CC[C@@](C)([C@@H](C)O)O2)O1 +556006,C[C@H](CCC(=O)O)C[C@H](C)C[C@H](C)C(=O)/C=C(\O)[C@H](C)C[C@H](C)C/C=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)C[C@@H]1CC[C@@](C)([C@H]2CC[C@@](C)([C@@H](C)O)O2)O1,709.52491,[M+H]+,60.0,test,C[C@H](CCC(=O)O)C[C@H](C)C[C@H](C)C(=O)/C=C(\O)[C@H](C)C[C@H](C)C/C=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)C[C@@H]1CC[C@@](C)([C@H]2CC[C@@](C)([C@@H](C)O)O2)O1 +556007,C[C@H](CCC(=O)O)C[C@H](C)C[C@H](C)C(=O)/C=C(\O)[C@H](C)C[C@H](C)C/C=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)C[C@@H]1CC[C@@](C)([C@H]2CC[C@@](C)([C@@H](C)O)O2)O1,709.52491,[M+H]+,15.0,test,C[C@H](CCC(=O)O)C[C@H](C)C[C@H](C)C(=O)/C=C(\O)[C@H](C)C[C@H](C)C/C=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)C[C@@H]1CC[C@@](C)([C@H]2CC[C@@](C)([C@@H](C)O)O2)O1 +556008,C[C@H](CCC(=O)O)C[C@H](C)C[C@H](C)C(=O)/C=C(\O)[C@H](C)C[C@H](C)C/C=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)C[C@@H]1CC[C@@](C)([C@H]2CC[C@@](C)([C@@H](C)O)O2)O1,709.52491,[M+H]+,20.0,test,C[C@H](CCC(=O)O)C[C@H](C)C[C@H](C)C(=O)/C=C(\O)[C@H](C)C[C@H](C)C/C=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)C[C@@H]1CC[C@@](C)([C@H]2CC[C@@](C)([C@@H](C)O)O2)O1 +556009,C[C@H](CCC(=O)O)C[C@H](C)C[C@H](C)C(=O)/C=C(\O)[C@H](C)C[C@H](C)C/C=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)C[C@@H]1CC[C@@](C)([C@H]2CC[C@@](C)([C@@H](C)O)O2)O1,731.50685,[M+Na]+,20.0,test,C[C@H](CCC(=O)O)C[C@H](C)C[C@H](C)C(=O)/C=C(\O)[C@H](C)C[C@H](C)C/C=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)C[C@@H]1CC[C@@](C)([C@H]2CC[C@@](C)([C@@H](C)O)O2)O1 +556010,C[C@H](CCC(=O)O)C[C@H](C)C[C@H](C)C(=O)/C=C(\O)[C@H](C)C[C@H](C)C/C=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)C[C@@H]1CC[C@@](C)([C@H]2CC[C@@](C)([C@@H](C)O)O2)O1,731.50685,[M+Na]+,20.0,test,C[C@H](CCC(=O)O)C[C@H](C)C[C@H](C)C(=O)/C=C(\O)[C@H](C)C[C@H](C)C/C=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)C[C@@H]1CC[C@@](C)([C@H]2CC[C@@](C)([C@@H](C)O)O2)O1 +556011,C[C@H](CCC(=O)O)C[C@H](C)C[C@H](C)C(=O)/C=C(\O)[C@H](C)C[C@H](C)C/C=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)C[C@@H]1CC[C@@](C)([C@H]2CC[C@@](C)([C@@H](C)O)O2)O1,731.50685,[M+Na]+,60.0,test,C[C@H](CCC(=O)O)C[C@H](C)C[C@H](C)C(=O)/C=C(\O)[C@H](C)C[C@H](C)C/C=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)C[C@@H]1CC[C@@](C)([C@H]2CC[C@@](C)([C@@H](C)O)O2)O1 +556012,C[C@H](CCC(=O)O)C[C@H](C)C[C@H](C)C(=O)/C=C(\O)[C@H](C)C[C@H](C)C/C=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)C[C@@H]1CC[C@@](C)([C@H]2CC[C@@](C)([C@@H](C)O)O2)O1,731.50685,[M+Na]+,60.0,test,C[C@H](CCC(=O)O)C[C@H](C)C[C@H](C)C(=O)/C=C(\O)[C@H](C)C[C@H](C)C/C=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)C[C@@H]1CC[C@@](C)([C@H]2CC[C@@](C)([C@@H](C)O)O2)O1 +556013,O=C(O)c1cc(O)c2c(c1)[C@H]([C@H]1c3cc(CO)cc(O)c3C(=O)c3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cccc31)c1cccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1C2=O,847.2091,[M-H]-,20.0,test,O=C(O)c1cc(O)c2c(c1)[C@H]([C@H]1c3cc(CO)cc(O)c3C(=O)c3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cccc31)c1cccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1C2=O +556014,O=C(O)c1cc(O)c2c(c1)[C@H]([C@H]1c3cc(CO)cc(O)c3C(=O)c3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cccc31)c1cccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1C2=O,847.2091,[M-H]-,20.0,test,O=C(O)c1cc(O)c2c(c1)[C@H]([C@H]1c3cc(CO)cc(O)c3C(=O)c3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cccc31)c1cccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1C2=O +556015,O=C(O)c1cc(O)c2c(c1)[C@H]([C@H]1c3cc(CO)cc(O)c3C(=O)c3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cccc31)c1cccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1C2=O,847.2091,[M-H]-,45.0,test,O=C(O)c1cc(O)c2c(c1)[C@H]([C@H]1c3cc(CO)cc(O)c3C(=O)c3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cccc31)c1cccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1C2=O +556016,O=C(O)c1cc(O)c2c(c1)[C@H]([C@H]1c3cc(CO)cc(O)c3C(=O)c3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cccc31)c1cccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1C2=O,847.2091,[M-H]-,60.0,test,O=C(O)c1cc(O)c2c(c1)[C@H]([C@H]1c3cc(CO)cc(O)c3C(=O)c3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cccc31)c1cccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1C2=O +556017,O=C(O)c1cc(O)c2c(c1)[C@H]([C@H]1c3cc(CO)cc(O)c3C(=O)c3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cccc31)c1cccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1C2=O,847.2091,[M-H]-,20.0,test,O=C(O)c1cc(O)c2c(c1)[C@H]([C@H]1c3cc(CO)cc(O)c3C(=O)c3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cccc31)c1cccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1C2=O +556018,O=C(O)c1cc(O)c2c(c1)[C@H]([C@H]1c3cc(CO)cc(O)c3C(=O)c3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cccc31)c1cccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1C2=O,847.2091,[M-H]-,60.0,test,O=C(O)c1cc(O)c2c(c1)[C@H]([C@H]1c3cc(CO)cc(O)c3C(=O)c3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cccc31)c1cccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1C2=O +556019,O=C(O)c1cc(O)c2c(c1)[C@H]([C@H]1c3cc(CO)cc(O)c3C(=O)c3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cccc31)c1cccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1C2=O,847.2091,[M-H]-,45.0,test,O=C(O)c1cc(O)c2c(c1)[C@H]([C@H]1c3cc(CO)cc(O)c3C(=O)c3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cccc31)c1cccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1C2=O +556020,O=C(O)c1cc(O)c2c(c1)[C@H]([C@H]1c3cc(CO)cc(O)c3C(=O)c3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cccc31)c1cccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1C2=O,847.2091,[M-H]-,20.0,test,O=C(O)c1cc(O)c2c(c1)[C@H]([C@H]1c3cc(CO)cc(O)c3C(=O)c3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cccc31)c1cccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1C2=O +556021,O=C(O)c1cc(O)c2c(c1)[C@H]([C@@H]1c3cc(CO)cc(O)c3C(=O)c3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cccc31)c1cccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1C2=O,847.2091,[M-H]-,20.0,test,O=C(O)c1cc(O)c2c(c1)[C@H]([C@@H]1c3cc(CO)cc(O)c3C(=O)c3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cccc31)c1cccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1C2=O +556022,O=C(O)c1cc(O)c2c(c1)[C@H]([C@@H]1c3cc(CO)cc(O)c3C(=O)c3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cccc31)c1cccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1C2=O,847.2091,[M-H]-,20.0,test,O=C(O)c1cc(O)c2c(c1)[C@H]([C@@H]1c3cc(CO)cc(O)c3C(=O)c3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cccc31)c1cccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1C2=O +556023,O=C(O)c1cc(O)c2c(c1)[C@H]([C@@H]1c3cc(CO)cc(O)c3C(=O)c3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cccc31)c1cccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1C2=O,847.2091,[M-H]-,45.0,test,O=C(O)c1cc(O)c2c(c1)[C@H]([C@@H]1c3cc(CO)cc(O)c3C(=O)c3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cccc31)c1cccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1C2=O +556024,O=C(O)c1cc(O)c2c(c1)[C@H]([C@@H]1c3cc(CO)cc(O)c3C(=O)c3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cccc31)c1cccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1C2=O,847.2091,[M-H]-,60.0,test,O=C(O)c1cc(O)c2c(c1)[C@H]([C@@H]1c3cc(CO)cc(O)c3C(=O)c3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cccc31)c1cccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1C2=O +556025,O=C(O)c1cc(O)c2c(c1)[C@H]([C@@H]1c3cc(CO)cc(O)c3C(=O)c3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cccc31)c1cccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1C2=O,847.2091,[M-H]-,20.0,test,O=C(O)c1cc(O)c2c(c1)[C@H]([C@@H]1c3cc(CO)cc(O)c3C(=O)c3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cccc31)c1cccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1C2=O +556026,O=C(O)c1cc(O)c2c(c1)[C@H]([C@@H]1c3cc(CO)cc(O)c3C(=O)c3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cccc31)c1cccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1C2=O,847.2091,[M-H]-,60.0,test,O=C(O)c1cc(O)c2c(c1)[C@H]([C@@H]1c3cc(CO)cc(O)c3C(=O)c3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cccc31)c1cccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1C2=O +556027,O=C(O)c1cc(O)c2c(c1)[C@H]([C@@H]1c3cc(CO)cc(O)c3C(=O)c3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cccc31)c1cccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1C2=O,847.2091,[M-H]-,45.0,test,O=C(O)c1cc(O)c2c(c1)[C@H]([C@@H]1c3cc(CO)cc(O)c3C(=O)c3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cccc31)c1cccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1C2=O +556028,O=C(O)c1cc(O)c2c(c1)[C@H]([C@@H]1c3cc(CO)cc(O)c3C(=O)c3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cccc31)c1cccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1C2=O,847.2091,[M-H]-,20.0,test,O=C(O)c1cc(O)c2c(c1)[C@H]([C@@H]1c3cc(CO)cc(O)c3C(=O)c3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cccc31)c1cccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1C2=O +556029,O=C1c2c(cccc2O)C(c2c(O)c3c(cc2)C(O)(C2OC(CO)C(O)C(O)C2O)c2c(C3=O)c(O)cc(CO)c2)(C2OC(CO)C(O)C(O)C2O)c2c1c(O)cc(CO)c2,895.23023,[M+FA]-,20.0,test,O=C1c2c(O)cccc2C(c2ccc3c(c2O)C(=O)c2c(O)cc(CO)cc2C3(O)C2OC(CO)C(O)C(O)C2O)(C2OC(CO)C(O)C(O)C2O)c2cc(CO)cc(O)c21 +556030,O=C1c2c(cccc2O)C(c2c(O)c3c(cc2)C(O)(C2OC(CO)C(O)C(O)C2O)c2c(C3=O)c(O)cc(CO)c2)(C2OC(CO)C(O)C(O)C2O)c2c1c(O)cc(CO)c2,895.23023,[M+FA]-,20.0,test,O=C1c2c(O)cccc2C(c2ccc3c(c2O)C(=O)c2c(O)cc(CO)cc2C3(O)C2OC(CO)C(O)C(O)C2O)(C2OC(CO)C(O)C(O)C2O)c2cc(CO)cc(O)c21 +556031,O=C1c2c(cccc2O)C(c2c(O)c3c(cc2)C(O)(C2OC(CO)C(O)C(O)C2O)c2c(C3=O)c(O)cc(CO)c2)(C2OC(CO)C(O)C(O)C2O)c2c1c(O)cc(CO)c2,895.23023,[M+FA]-,60.0,test,O=C1c2c(O)cccc2C(c2ccc3c(c2O)C(=O)c2c(O)cc(CO)cc2C3(O)C2OC(CO)C(O)C(O)C2O)(C2OC(CO)C(O)C(O)C2O)c2cc(CO)cc(O)c21 +556032,O=C1c2c(cccc2O)C(c2c(O)c3c(cc2)C(O)(C2OC(CO)C(O)C(O)C2O)c2c(C3=O)c(O)cc(CO)c2)(C2OC(CO)C(O)C(O)C2O)c2c1c(O)cc(CO)c2,895.23023,[M+FA]-,15.0,test,O=C1c2c(O)cccc2C(c2ccc3c(c2O)C(=O)c2c(O)cc(CO)cc2C3(O)C2OC(CO)C(O)C(O)C2O)(C2OC(CO)C(O)C(O)C2O)c2cc(CO)cc(O)c21 +556033,O=C1c2c(cccc2O)C(c2c(O)c3c(cc2)C(O)(C2OC(CO)C(O)C(O)C2O)c2c(C3=O)c(O)cc(CO)c2)(C2OC(CO)C(O)C(O)C2O)c2c1c(O)cc(CO)c2,895.23023,[M+FA]-,20.0,test,O=C1c2c(O)cccc2C(c2ccc3c(c2O)C(=O)c2c(O)cc(CO)cc2C3(O)C2OC(CO)C(O)C(O)C2O)(C2OC(CO)C(O)C(O)C2O)c2cc(CO)cc(O)c21 +556034,O=C1c2c(cccc2O)C(c2c(O)c3c(cc2)C(O)(C2OC(CO)C(O)C(O)C2O)c2c(C3=O)c(O)cc(CO)c2)(C2OC(CO)C(O)C(O)C2O)c2c1c(O)cc(CO)c2,895.23023,[M+FA]-,20.0,test,O=C1c2c(O)cccc2C(c2ccc3c(c2O)C(=O)c2c(O)cc(CO)cc2C3(O)C2OC(CO)C(O)C(O)C2O)(C2OC(CO)C(O)C(O)C2O)c2cc(CO)cc(O)c21 +556035,O=C1c2c(cccc2O)C(c2c(O)c3c(cc2)C(O)(C2OC(CO)C(O)C(O)C2O)c2c(C3=O)c(O)cc(CO)c2)(C2OC(CO)C(O)C(O)C2O)c2c1c(O)cc(CO)c2,895.23023,[M+FA]-,60.0,test,O=C1c2c(O)cccc2C(c2ccc3c(c2O)C(=O)c2c(O)cc(CO)cc2C3(O)C2OC(CO)C(O)C(O)C2O)(C2OC(CO)C(O)C(O)C2O)c2cc(CO)cc(O)c21 +556036,O=C1c2c(cccc2O)C(c2c(O)c3c(cc2)C(O)(C2OC(CO)C(O)C(O)C2O)c2c(C3=O)c(O)cc(CO)c2)(C2OC(CO)C(O)C(O)C2O)c2c1c(O)cc(CO)c2,895.23023,[M+FA]-,20.0,test,O=C1c2c(O)cccc2C(c2ccc3c(c2O)C(=O)c2c(O)cc(CO)cc2C3(O)C2OC(CO)C(O)C(O)C2O)(C2OC(CO)C(O)C(O)C2O)c2cc(CO)cc(O)c21 +556037,O=C1c2c(cccc2O)C(c2c(O)c3c(cc2)C(O)(C2OC(CO)C(O)C(O)C2O)c2c(C3=O)c(O)cc(CO)c2)(C2OC(CO)C(O)C(O)C2O)c2c1c(O)cc(CO)c2,868.26585,[M+NH4]+,20.0,test,O=C1c2c(O)cccc2C(c2ccc3c(c2O)C(=O)c2c(O)cc(CO)cc2C3(O)C2OC(CO)C(O)C(O)C2O)(C2OC(CO)C(O)C(O)C2O)c2cc(CO)cc(O)c21 +556038,O=C1c2c(cccc2O)C(c2c(O)c3c(cc2)C(O)(C2OC(CO)C(O)C(O)C2O)c2c(C3=O)c(O)cc(CO)c2)(C2OC(CO)C(O)C(O)C2O)c2c1c(O)cc(CO)c2,868.26585,[M+NH4]+,20.0,test,O=C1c2c(O)cccc2C(c2ccc3c(c2O)C(=O)c2c(O)cc(CO)cc2C3(O)C2OC(CO)C(O)C(O)C2O)(C2OC(CO)C(O)C(O)C2O)c2cc(CO)cc(O)c21 +556039,O=C1c2c(cccc2O)C(c2c(O)c3c(cc2)C(O)(C2OC(CO)C(O)C(O)C2O)c2c(C3=O)c(O)cc(CO)c2)(C2OC(CO)C(O)C(O)C2O)c2c1c(O)cc(CO)c2,868.26585,[M+NH4]+,60.0,test,O=C1c2c(O)cccc2C(c2ccc3c(c2O)C(=O)c2c(O)cc(CO)cc2C3(O)C2OC(CO)C(O)C(O)C2O)(C2OC(CO)C(O)C(O)C2O)c2cc(CO)cc(O)c21 +556040,O=C1c2c(cccc2O)C(c2c(O)c3c(cc2)C(O)(C2OC(CO)C(O)C(O)C2O)c2c(C3=O)c(O)cc(CO)c2)(C2OC(CO)C(O)C(O)C2O)c2c1c(O)cc(CO)c2,868.26585,[M+NH4]+,15.0,test,O=C1c2c(O)cccc2C(c2ccc3c(c2O)C(=O)c2c(O)cc(CO)cc2C3(O)C2OC(CO)C(O)C(O)C2O)(C2OC(CO)C(O)C(O)C2O)c2cc(CO)cc(O)c21 +556041,O=C1c2c(cccc2O)C(c2c(O)c3c(cc2)C(O)(C2OC(CO)C(O)C(O)C2O)c2c(C3=O)c(O)cc(CO)c2)(C2OC(CO)C(O)C(O)C2O)c2c1c(O)cc(CO)c2,868.26585,[M+NH4]+,20.0,test,O=C1c2c(O)cccc2C(c2ccc3c(c2O)C(=O)c2c(O)cc(CO)cc2C3(O)C2OC(CO)C(O)C(O)C2O)(C2OC(CO)C(O)C(O)C2O)c2cc(CO)cc(O)c21 +556042,C[C@H](NC(=O)CN)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O,871.37443,[M-H]-,20.0,test,C[C@H](NC(=O)CN)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O +556043,C[C@H](NC(=O)CN)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O,871.37443,[M-H]-,20.0,test,C[C@H](NC(=O)CN)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O +556044,C[C@H](NC(=O)CN)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O,871.37443,[M-H]-,60.0,test,C[C@H](NC(=O)CN)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O +556045,C[C@H](NC(=O)CN)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O,871.37443,[M-H]-,30.0,test,C[C@H](NC(=O)CN)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O +556046,C[C@H](NC(=O)CN)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O,871.37443,[M-H]-,60.0,test,C[C@H](NC(=O)CN)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O +556047,C[C@H](NC(=O)CN)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O,907.3511,[M+Cl]-,30.0,test,C[C@H](NC(=O)CN)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O +556048,C[C@H](NC(=O)CN)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O,907.3511,[M+Cl]-,60.0,test,C[C@H](NC(=O)CN)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O +556049,C[C@H](NC(=O)CN)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O,907.3511,[M+Cl]-,60.0,test,C[C@H](NC(=O)CN)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O +556050,C[C@H](NC(=O)CN)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O,917.3799,[M+FA]-,20.0,test,C[C@H](NC(=O)CN)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O +556051,C[C@H](NC(=O)CN)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O,917.3799,[M+FA]-,20.0,test,C[C@H](NC(=O)CN)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O +556052,C[C@H](NC(=O)CN)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O,917.3799,[M+FA]-,60.0,test,C[C@H](NC(=O)CN)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O +556053,C[C@H](NC(=O)CN)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O,917.3799,[M+FA]-,15.0,test,C[C@H](NC(=O)CN)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O +556054,C[C@H](NC(=O)CN)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O,917.3799,[M+FA]-,60.0,test,C[C@H](NC(=O)CN)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O +556055,C[C@H](NC(=O)CN)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O,917.3799,[M+FA]-,15.0,test,C[C@H](NC(=O)CN)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O +556056,C[C@H](NC(=O)CN)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O,873.38898,[M+H]+,20.0,test,C[C@H](NC(=O)CN)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O +556057,C[C@H](NC(=O)CN)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O,873.38898,[M+H]+,20.0,test,C[C@H](NC(=O)CN)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O +556058,C[C@H](NC(=O)CN)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O,873.38898,[M+H]+,60.0,test,C[C@H](NC(=O)CN)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O +556059,C[C@H](NC(=O)CN)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O,873.38898,[M+H]+,30.0,test,C[C@H](NC(=O)CN)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O +556060,C[C@H](NC(=O)CN)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O,873.38898,[M+H]+,20.0,test,C[C@H](NC(=O)CN)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O +556061,C[C@H](NC(=O)CN)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O,873.38898,[M+H]+,60.0,test,C[C@H](NC(=O)CN)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O +556062,C[C@H](NC(=O)CN)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O,873.38898,[M+H]+,30.0,test,C[C@H](NC(=O)CN)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O +556063,C[C@H](NC(=O)CN)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O,873.38898,[M+H]+,20.0,test,C[C@H](NC(=O)CN)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O +556064,COC1CC(O[C@H]2CC[C@]3(C)C4CC[C@]5(C)C(C6=CC(=O)OC6)=CCC56OC46CC[C@@H]3C2)OC(C)C1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,883.3969,[M+FA]-,20.0,test,COC1CC(O[C@H]2CC[C@]3(C)C4CC[C@]5(C)C(C6=CC(=O)OC6)=CCC56OC46CC[C@@H]3C2)OC(C)C1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +556065,COC1CC(O[C@H]2CC[C@]3(C)C4CC[C@]5(C)C(C6=CC(=O)OC6)=CCC56OC46CC[C@@H]3C2)OC(C)C1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,883.3969,[M+FA]-,20.0,test,COC1CC(O[C@H]2CC[C@]3(C)C4CC[C@]5(C)C(C6=CC(=O)OC6)=CCC56OC46CC[C@@H]3C2)OC(C)C1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +556066,COC1CC(O[C@H]2CC[C@]3(C)C4CC[C@]5(C)C(C6=CC(=O)OC6)=CCC56OC46CC[C@@H]3C2)OC(C)C1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,883.3969,[M+FA]-,60.0,test,COC1CC(O[C@H]2CC[C@]3(C)C4CC[C@]5(C)C(C6=CC(=O)OC6)=CCC56OC46CC[C@@H]3C2)OC(C)C1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +556067,COC1CC(O[C@H]2CC[C@]3(C)C4CC[C@]5(C)C(C6=CC(=O)OC6)=CCC56OC46CC[C@@H]3C2)OC(C)C1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,883.3969,[M+FA]-,30.0,test,COC1CC(O[C@H]2CC[C@]3(C)C4CC[C@]5(C)C(C6=CC(=O)OC6)=CCC56OC46CC[C@@H]3C2)OC(C)C1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +556068,COC1CC(O[C@H]2CC[C@]3(C)C4CC[C@]5(C)C(C6=CC(=O)OC6)=CCC56OC46CC[C@@H]3C2)OC(C)C1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,883.3969,[M+FA]-,20.0,test,COC1CC(O[C@H]2CC[C@]3(C)C4CC[C@]5(C)C(C6=CC(=O)OC6)=CCC56OC46CC[C@@H]3C2)OC(C)C1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +556069,COC1CC(O[C@H]2CC[C@]3(C)C4CC[C@]5(C)C(C6=CC(=O)OC6)=CCC56OC46CC[C@@H]3C2)OC(C)C1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,883.3969,[M+FA]-,60.0,test,COC1CC(O[C@H]2CC[C@]3(C)C4CC[C@]5(C)C(C6=CC(=O)OC6)=CCC56OC46CC[C@@H]3C2)OC(C)C1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +556070,COC1CC(O[C@H]2CC[C@]3(C)C4CC[C@]5(C)C(C6=CC(=O)OC6)=CCC56OC46CC[C@@H]3C2)OC(C)C1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,883.3969,[M+FA]-,30.0,test,COC1CC(O[C@H]2CC[C@]3(C)C4CC[C@]5(C)C(C6=CC(=O)OC6)=CCC56OC46CC[C@@H]3C2)OC(C)C1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +556071,COC1CC(O[C@H]2CC[C@]3(C)C4CC[C@]5(C)C(C6=CC(=O)OC6)=CCC56OC46CC[C@@H]3C2)OC(C)C1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,883.3969,[M+FA]-,20.0,test,COC1CC(O[C@H]2CC[C@]3(C)C4CC[C@]5(C)C(C6=CC(=O)OC6)=CCC56OC46CC[C@@H]3C2)OC(C)C1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +556072,COC1CC(O[C@H]2CC[C@]3(C)C4CC[C@]5(C)C(C6=CC(=O)OC6)=CCC56OC46CC[C@@H]3C2)OC(C)C1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,856.43252,[M+NH4]+,20.0,test,COC1CC(O[C@H]2CC[C@]3(C)C4CC[C@]5(C)C(C6=CC(=O)OC6)=CCC56OC46CC[C@@H]3C2)OC(C)C1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +556073,COC1CC(O[C@H]2CC[C@]3(C)C4CC[C@]5(C)C(C6=CC(=O)OC6)=CCC56OC46CC[C@@H]3C2)OC(C)C1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,856.43252,[M+NH4]+,20.0,test,COC1CC(O[C@H]2CC[C@]3(C)C4CC[C@]5(C)C(C6=CC(=O)OC6)=CCC56OC46CC[C@@H]3C2)OC(C)C1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +556074,COC1CC(O[C@H]2CC[C@]3(C)C4CC[C@]5(C)C(C6=CC(=O)OC6)=CCC56OC46CC[C@@H]3C2)OC(C)C1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,856.43252,[M+NH4]+,60.0,test,COC1CC(O[C@H]2CC[C@]3(C)C4CC[C@]5(C)C(C6=CC(=O)OC6)=CCC56OC46CC[C@@H]3C2)OC(C)C1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +556075,COC1CC(O[C@H]2CC[C@]3(C)C4CC[C@]5(C)C(C6=CC(=O)OC6)=CCC56OC46CC[C@@H]3C2)OC(C)C1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,856.43252,[M+NH4]+,15.0,test,COC1CC(O[C@H]2CC[C@]3(C)C4CC[C@]5(C)C(C6=CC(=O)OC6)=CCC56OC46CC[C@@H]3C2)OC(C)C1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +556076,COC1CC(O[C@H]2CC[C@]3(C)C4CC[C@]5(C)C(C6=CC(=O)OC6)=CCC56OC46CC[C@@H]3C2)OC(C)C1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,856.43252,[M+NH4]+,20.0,test,COC1CC(O[C@H]2CC[C@]3(C)C4CC[C@]5(C)C(C6=CC(=O)OC6)=CCC56OC46CC[C@@H]3C2)OC(C)C1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +556077,COC1CC(O[C@H]2CC[C@]3(C)C4CC[C@]5(C)C(C6=CC(=O)OC6)=CCC56OC46CC[C@@H]3C2)OC(C)C1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,856.43252,[M+NH4]+,60.0,test,COC1CC(O[C@H]2CC[C@]3(C)C4CC[C@]5(C)C(C6=CC(=O)OC6)=CCC56OC46CC[C@@H]3C2)OC(C)C1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +556078,COC1CC(O[C@H]2CC[C@]3(C)C4CC[C@]5(C)C(C6=CC(=O)OC6)=CCC56OC46CC[C@@H]3C2)OC(C)C1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,856.43252,[M+NH4]+,15.0,test,COC1CC(O[C@H]2CC[C@]3(C)C4CC[C@]5(C)C(C6=CC(=O)OC6)=CCC56OC46CC[C@@H]3C2)OC(C)C1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +556079,COC1CC(O[C@H]2CC[C@]3(C)C4CC[C@]5(C)C(C6=CC(=O)OC6)=CCC56OC46CC[C@@H]3C2)OC(C)C1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,856.43252,[M+NH4]+,20.0,test,COC1CC(O[C@H]2CC[C@]3(C)C4CC[C@]5(C)C(C6=CC(=O)OC6)=CCC56OC46CC[C@@H]3C2)OC(C)C1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +556080,C[C@]1(C(=O)O)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1,837.39142,[M-H]-,20.0,test,C[C@]1(C(=O)O)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1 +556081,C[C@]1(C(=O)O)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1,837.39142,[M-H]-,20.0,test,C[C@]1(C(=O)O)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1 +556082,C[C@]1(C(=O)O)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1,837.39142,[M-H]-,45.0,test,C[C@]1(C(=O)O)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1 +556083,C[C@]1(C(=O)O)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1,837.39142,[M-H]-,60.0,test,C[C@]1(C(=O)O)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1 +556084,C[C@]1(C(=O)O)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1,837.39142,[M-H]-,20.0,test,C[C@]1(C(=O)O)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1 +556085,C[C@]1(C(=O)O)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1,837.39142,[M-H]-,45.0,test,C[C@]1(C(=O)O)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1 +556086,C[C@]1(C(=O)O)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1,837.39142,[M-H]-,60.0,test,C[C@]1(C(=O)O)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1 +556087,C[C@]1(C(=O)O)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1,837.39142,[M-H]-,20.0,test,C[C@]1(C(=O)O)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1 +556088,C[C@]1(C(=O)O)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1,839.40598,[M+H]+,20.0,test,C[C@]1(C(=O)O)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1 +556089,C[C@]1(C(=O)O)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1,839.40598,[M+H]+,20.0,test,C[C@]1(C(=O)O)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1 +556090,C[C@]1(C(=O)O)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1,839.40598,[M+H]+,60.0,test,C[C@]1(C(=O)O)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1 +556091,C[C@]1(C(=O)O)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1,839.40598,[M+H]+,15.0,test,C[C@]1(C(=O)O)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1 +556092,C[C@]1(C(=O)O)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1,839.40598,[M+H]+,20.0,test,C[C@]1(C(=O)O)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1 +556093,C[C@]1(C(=O)O)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1,839.40598,[M+H]+,60.0,test,C[C@]1(C(=O)O)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1 +556094,C[C@]1(C(=O)O)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1,839.40598,[M+H]+,20.0,test,C[C@]1(C(=O)O)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1 +556095,C[C@]1(C(=O)O)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1,839.40598,[M+H]+,15.0,test,C[C@]1(C(=O)O)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1 +556096,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,793.43798,[M-H]-,20.0,test,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 +556097,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,793.43798,[M-H]-,20.0,test,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 +556098,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,793.43798,[M-H]-,60.0,test,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 +556099,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,793.43798,[M-H]-,20.0,test,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 +556100,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,793.43798,[M-H]-,45.0,test,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 +556101,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,793.43798,[M-H]-,60.0,test,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 +556102,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,793.43798,[M-H]-,20.0,test,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 +556103,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,839.44346,[M+FA]-,20.0,test,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 +556104,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,839.44346,[M+FA]-,20.0,test,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 +556105,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,839.44346,[M+FA]-,60.0,test,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 +556106,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,839.44346,[M+FA]-,15.0,test,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 +556107,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,839.44346,[M+FA]-,20.0,test,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 +556108,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,812.47908,[M+NH4]+,15.0,test,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 +556109,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,812.47908,[M+NH4]+,15.0,test,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 +556110,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,812.47908,[M+NH4]+,20.0,test,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 +556111,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,812.47908,[M+NH4]+,60.0,test,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 +556112,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,812.47908,[M+NH4]+,15.0,test,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 +556113,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)C2C1,793.43798,[M-H]-,20.0,test,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)C2C1 +556114,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)C2C1,793.43798,[M-H]-,20.0,test,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)C2C1 +556115,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)C2C1,793.43798,[M-H]-,60.0,test,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)C2C1 +556116,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)C2C1,793.43798,[M-H]-,45.0,test,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)C2C1 +556117,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)C2C1,793.43798,[M-H]-,60.0,test,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)C2C1 +556118,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)C2C1,793.43798,[M-H]-,45.0,test,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)C2C1 +556119,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)C2C1,794.44526,[M]-,20.0,test,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)C2C1 +556120,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)C2C1,794.44526,[M]-,20.0,test,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)C2C1 +556121,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)C2C1,794.44526,[M]-,60.0,test,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)C2C1 +556122,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)C2C1,794.44526,[M]-,45.0,test,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)C2C1 +556123,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1,793.43798,[M-H]-,20.0,test,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1 +556124,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1,793.43798,[M-H]-,20.0,test,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1 +556125,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1,793.43798,[M-H]-,60.0,test,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1 +556126,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1,793.43798,[M-H]-,45.0,test,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1 +556127,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1,793.43798,[M-H]-,60.0,test,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1 +556128,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1,793.43798,[M-H]-,45.0,test,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1 +556129,C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C(=O)O)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H](C)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)C2[C@H]1C,793.43798,[M-H]-,20.0,test,C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C(=O)O)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H](C)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)C2[C@H]1C +556130,C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C(=O)O)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H](C)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)C2[C@H]1C,793.43798,[M-H]-,20.0,test,C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C(=O)O)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H](C)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)C2[C@H]1C +556131,C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C(=O)O)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H](C)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)C2[C@H]1C,793.43798,[M-H]-,60.0,test,C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C(=O)O)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H](C)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)C2[C@H]1C +556132,C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C(=O)O)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H](C)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)C2[C@H]1C,793.43798,[M-H]-,30.0,test,C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C(=O)O)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H](C)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)C2[C@H]1C +556133,C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C(=O)O)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H](C)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)C2[C@H]1C,793.43798,[M-H]-,20.0,test,C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C(=O)O)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H](C)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)C2[C@H]1C +556134,C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C(=O)O)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H](C)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)C2[C@H]1C,793.43798,[M-H]-,60.0,test,C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C(=O)O)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H](C)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)C2[C@H]1C +556135,C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C(=O)O)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H](C)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)C2[C@H]1C,793.43798,[M-H]-,30.0,test,C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C(=O)O)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H](C)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)C2[C@H]1C +556136,C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C(=O)O)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H](C)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)C2[C@H]1C,793.43798,[M-H]-,20.0,test,C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C(=O)O)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H](C)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)C2[C@H]1C +556137,CC1OC(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(C(=O)OC5OC(CO)C(O)C(O)C5O)CCC34C(=O)O)C2(C)C)C(O)C(O)C1O,793.43798,[M-H]-,20.0,test,CC1OC(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(C(=O)OC5OC(CO)C(O)C(O)C5O)CCC34C(=O)O)C2(C)C)C(O)C(O)C1O +556138,CC1OC(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(C(=O)OC5OC(CO)C(O)C(O)C5O)CCC34C(=O)O)C2(C)C)C(O)C(O)C1O,793.43798,[M-H]-,20.0,test,CC1OC(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(C(=O)OC5OC(CO)C(O)C(O)C5O)CCC34C(=O)O)C2(C)C)C(O)C(O)C1O +556139,CC1OC(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(C(=O)OC5OC(CO)C(O)C(O)C5O)CCC34C(=O)O)C2(C)C)C(O)C(O)C1O,793.43798,[M-H]-,30.0,test,CC1OC(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(C(=O)OC5OC(CO)C(O)C(O)C5O)CCC34C(=O)O)C2(C)C)C(O)C(O)C1O +556140,CC1OC(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(C(=O)OC5OC(CO)C(O)C(O)C5O)CCC34C(=O)O)C2(C)C)C(O)C(O)C1O,793.43798,[M-H]-,20.0,test,CC1OC(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(C(=O)OC5OC(CO)C(O)C(O)C5O)CCC34C(=O)O)C2(C)C)C(O)C(O)C1O +556141,CC1OC(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(C(=O)OC5OC(CO)C(O)C(O)C5O)CCC34C(=O)O)C2(C)C)C(O)C(O)C1O,839.44346,[M+FA]-,20.0,test,CC1OC(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(C(=O)OC5OC(CO)C(O)C(O)C5O)CCC34C(=O)O)C2(C)C)C(O)C(O)C1O +556142,CC1OC(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(C(=O)OC5OC(CO)C(O)C(O)C5O)CCC34C(=O)O)C2(C)C)C(O)C(O)C1O,839.44346,[M+FA]-,20.0,test,CC1OC(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(C(=O)OC5OC(CO)C(O)C(O)C5O)CCC34C(=O)O)C2(C)C)C(O)C(O)C1O +556143,CC1OC(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(C(=O)OC5OC(CO)C(O)C(O)C5O)CCC34C(=O)O)C2(C)C)C(O)C(O)C1O,839.44346,[M+FA]-,60.0,test,CC1OC(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(C(=O)OC5OC(CO)C(O)C(O)C5O)CCC34C(=O)O)C2(C)C)C(O)C(O)C1O +556144,CC1OC(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(C(=O)OC5OC(CO)C(O)C(O)C5O)CCC34C(=O)O)C2(C)C)C(O)C(O)C1O,839.44346,[M+FA]-,15.0,test,CC1OC(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(C(=O)OC5OC(CO)C(O)C(O)C5O)CCC34C(=O)O)C2(C)C)C(O)C(O)C1O +556145,CC1OC(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(C(=O)OC5OC(CO)C(O)C(O)C5O)CCC34C(=O)O)C2(C)C)C(O)C(O)C1O,839.44346,[M+FA]-,20.0,test,CC1OC(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(C(=O)OC5OC(CO)C(O)C(O)C5O)CCC34C(=O)O)C2(C)C)C(O)C(O)C1O +556146,CC1OC(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(C(=O)OC5OC(CO)C(O)C(O)C5O)CCC34C(=O)O)C2(C)C)C(O)C(O)C1O,839.44346,[M+FA]-,60.0,test,CC1OC(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(C(=O)OC5OC(CO)C(O)C(O)C5O)CCC34C(=O)O)C2(C)C)C(O)C(O)C1O +556147,CC1OC(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(C(=O)OC5OC(CO)C(O)C(O)C5O)CCC34C(=O)O)C2(C)C)C(O)C(O)C1O,839.44346,[M+FA]-,15.0,test,CC1OC(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(C(=O)OC5OC(CO)C(O)C(O)C5O)CCC34C(=O)O)C2(C)C)C(O)C(O)C1O +556148,CC1OC(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(C(=O)OC5OC(CO)C(O)C(O)C5O)CCC34C(=O)O)C2(C)C)C(O)C(O)C1O,839.44346,[M+FA]-,20.0,test,CC1OC(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(C(=O)OC5OC(CO)C(O)C(O)C5O)CCC34C(=O)O)C2(C)C)C(O)C(O)C1O +556149,CC1CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C(=O)O)C(=CCC4C5(C)CCC(OC6OC(C)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1C,793.43798,[M-H]-,20.0,test,CC1CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C(=O)O)C(=CCC4C5(C)CCC(OC6OC(C)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1C +556150,CC1CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C(=O)O)C(=CCC4C5(C)CCC(OC6OC(C)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1C,793.43798,[M-H]-,20.0,test,CC1CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C(=O)O)C(=CCC4C5(C)CCC(OC6OC(C)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1C +556151,CC1CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C(=O)O)C(=CCC4C5(C)CCC(OC6OC(C)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1C,793.43798,[M-H]-,60.0,test,CC1CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C(=O)O)C(=CCC4C5(C)CCC(OC6OC(C)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1C +556152,CC1CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C(=O)O)C(=CCC4C5(C)CCC(OC6OC(C)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1C,793.43798,[M-H]-,30.0,test,CC1CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C(=O)O)C(=CCC4C5(C)CCC(OC6OC(C)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1C +556153,CC1CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C(=O)O)C(=CCC4C5(C)CCC(OC6OC(C)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1C,793.43798,[M-H]-,20.0,test,CC1CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C(=O)O)C(=CCC4C5(C)CCC(OC6OC(C)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1C +556154,CC1CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C(=O)O)C(=CCC4C5(C)CCC(OC6OC(C)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1C,839.44346,[M+FA]-,20.0,test,CC1CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C(=O)O)C(=CCC4C5(C)CCC(OC6OC(C)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1C +556155,CC1CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C(=O)O)C(=CCC4C5(C)CCC(OC6OC(C)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1C,839.44346,[M+FA]-,20.0,test,CC1CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C(=O)O)C(=CCC4C5(C)CCC(OC6OC(C)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1C +556156,CC1CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C(=O)O)C(=CCC4C5(C)CCC(OC6OC(C)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1C,839.44346,[M+FA]-,60.0,test,CC1CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C(=O)O)C(=CCC4C5(C)CCC(OC6OC(C)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1C +556157,CC1CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C(=O)O)C(=CCC4C5(C)CCC(OC6OC(C)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1C,839.44346,[M+FA]-,15.0,test,CC1CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C(=O)O)C(=CCC4C5(C)CCC(OC6OC(C)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1C +556158,CC1CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C(=O)O)C(=CCC4C5(C)CCC(OC6OC(C)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1C,839.44346,[M+FA]-,20.0,test,CC1CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C(=O)O)C(=CCC4C5(C)CCC(OC6OC(C)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1C +556159,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1,793.43798,[M-H]-,20.0,test,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1 +556160,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1,793.43798,[M-H]-,20.0,test,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1 +556161,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1,793.43798,[M-H]-,60.0,test,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1 +556162,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1,793.43798,[M-H]-,45.0,test,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1 +556163,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1,793.43798,[M-H]-,60.0,test,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1 +556164,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1,793.43798,[M-H]-,45.0,test,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1 +556165,CC1CC[C@]2(C(=O)O)CC[C@]3(C(=O)O)C(=CCC4[C@@]5(C)CC[C@H](OC6OC(C)C(O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(C)(C)C5CC[C@]43C)C2C1C,793.43798,[M-H]-,20.0,test,CC1CC[C@]2(C(=O)O)CC[C@]3(C(=O)O)C(=CCC4[C@@]5(C)CC[C@H](OC6OC(C)C(O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(C)(C)C5CC[C@]43C)C2C1C +556166,CC1CC[C@]2(C(=O)O)CC[C@]3(C(=O)O)C(=CCC4[C@@]5(C)CC[C@H](OC6OC(C)C(O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(C)(C)C5CC[C@]43C)C2C1C,793.43798,[M-H]-,20.0,test,CC1CC[C@]2(C(=O)O)CC[C@]3(C(=O)O)C(=CCC4[C@@]5(C)CC[C@H](OC6OC(C)C(O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(C)(C)C5CC[C@]43C)C2C1C +556167,CC1CC[C@]2(C(=O)O)CC[C@]3(C(=O)O)C(=CCC4[C@@]5(C)CC[C@H](OC6OC(C)C(O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(C)(C)C5CC[C@]43C)C2C1C,793.43798,[M-H]-,60.0,test,CC1CC[C@]2(C(=O)O)CC[C@]3(C(=O)O)C(=CCC4[C@@]5(C)CC[C@H](OC6OC(C)C(O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(C)(C)C5CC[C@]43C)C2C1C +556168,CC1CC[C@]2(C(=O)O)CC[C@]3(C(=O)O)C(=CCC4[C@@]5(C)CC[C@H](OC6OC(C)C(O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(C)(C)C5CC[C@]43C)C2C1C,793.43798,[M-H]-,45.0,test,CC1CC[C@]2(C(=O)O)CC[C@]3(C(=O)O)C(=CCC4[C@@]5(C)CC[C@H](OC6OC(C)C(O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(C)(C)C5CC[C@]43C)C2C1C +556169,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1,795.45253,[M+H]+,20.0,test,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1 +556170,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1,795.45253,[M+H]+,20.0,test,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1 +556171,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1,795.45253,[M+H]+,60.0,test,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1 +556172,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1,795.45253,[M+H]+,15.0,test,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1 +556173,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1,795.45253,[M+H]+,20.0,test,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1 +556174,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1,795.45253,[M+H]+,60.0,test,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1 +556175,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1,795.45253,[M+H]+,15.0,test,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1 +556176,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1,795.45253,[M+H]+,20.0,test,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1 +556177,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1,812.47908,[M+NH4]+,20.0,test,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1 +556178,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1,812.47908,[M+NH4]+,20.0,test,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1 +556179,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1,812.47908,[M+NH4]+,60.0,test,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1 +556180,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1,812.47908,[M+NH4]+,15.0,test,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1 +556181,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1,812.47908,[M+NH4]+,20.0,test,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1 +556182,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1,812.47908,[M+NH4]+,60.0,test,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1 +556183,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1,812.47908,[M+NH4]+,15.0,test,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1 +556184,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1,812.47908,[M+NH4]+,20.0,test,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1 +556185,CC1CC[C@]2(C(=O)O)CC[C@]3(C(=O)O)C(=CCC4[C@@]5(C)CC[C@H](OC6OC(C)C(O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(C)(C)C5CC[C@]43C)C2C1C,812.47908,[M+NH4]+,20.0,test,CC1CC[C@]2(C(=O)O)CC[C@]3(C(=O)O)C(=CCC4[C@@]5(C)CC[C@H](OC6OC(C)C(O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(C)(C)C5CC[C@]43C)C2C1C +556186,CC1CC[C@]2(C(=O)O)CC[C@]3(C(=O)O)C(=CCC4[C@@]5(C)CC[C@H](OC6OC(C)C(O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(C)(C)C5CC[C@]43C)C2C1C,812.47908,[M+NH4]+,20.0,test,CC1CC[C@]2(C(=O)O)CC[C@]3(C(=O)O)C(=CCC4[C@@]5(C)CC[C@H](OC6OC(C)C(O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(C)(C)C5CC[C@]43C)C2C1C +556187,CC1CC[C@]2(C(=O)O)CC[C@]3(C(=O)O)C(=CCC4[C@@]5(C)CC[C@H](OC6OC(C)C(O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(C)(C)C5CC[C@]43C)C2C1C,812.47908,[M+NH4]+,60.0,test,CC1CC[C@]2(C(=O)O)CC[C@]3(C(=O)O)C(=CCC4[C@@]5(C)CC[C@H](OC6OC(C)C(O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(C)(C)C5CC[C@]43C)C2C1C +556188,CC1CC[C@]2(C(=O)O)CC[C@]3(C(=O)O)C(=CCC4[C@@]5(C)CC[C@H](OC6OC(C)C(O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(C)(C)C5CC[C@]43C)C2C1C,812.47908,[M+NH4]+,15.0,test,CC1CC[C@]2(C(=O)O)CC[C@]3(C(=O)O)C(=CCC4[C@@]5(C)CC[C@H](OC6OC(C)C(O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(C)(C)C5CC[C@]43C)C2C1C +556189,CC1CC[C@]2(C(=O)O)CC[C@]3(C(=O)O)C(=CCC4[C@@]5(C)CC[C@H](OC6OC(C)C(O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(C)(C)C5CC[C@]43C)C2C1C,812.47908,[M+NH4]+,20.0,test,CC1CC[C@]2(C(=O)O)CC[C@]3(C(=O)O)C(=CCC4[C@@]5(C)CC[C@H](OC6OC(C)C(O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(C)(C)C5CC[C@]43C)C2C1C +556190,CC1CC[C@]2(C(=O)O)CC[C@]3(C(=O)O)C(=CCC4[C@@]5(C)CC[C@H](OC6OC(C)C(O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(C)(C)C5CC[C@]43C)C2C1C,812.47908,[M+NH4]+,60.0,test,CC1CC[C@]2(C(=O)O)CC[C@]3(C(=O)O)C(=CCC4[C@@]5(C)CC[C@H](OC6OC(C)C(O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(C)(C)C5CC[C@]43C)C2C1C +556191,CC1CC[C@]2(C(=O)O)CC[C@]3(C(=O)O)C(=CCC4[C@@]5(C)CC[C@H](OC6OC(C)C(O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(C)(C)C5CC[C@]43C)C2C1C,812.47908,[M+NH4]+,15.0,test,CC1CC[C@]2(C(=O)O)CC[C@]3(C(=O)O)C(=CCC4[C@@]5(C)CC[C@H](OC6OC(C)C(O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(C)(C)C5CC[C@]43C)C2C1C +556192,CC1CC[C@]2(C(=O)O)CC[C@]3(C(=O)O)C(=CCC4[C@@]5(C)CC[C@H](OC6OC(C)C(O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(C)(C)C5CC[C@]43C)C2C1C,812.47908,[M+NH4]+,20.0,test,CC1CC[C@]2(C(=O)O)CC[C@]3(C(=O)O)C(=CCC4[C@@]5(C)CC[C@H](OC6OC(C)C(O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(C)(C)C5CC[C@]43C)C2C1C +556193,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1,812.47908,[M+NH4]+,20.0,test,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1 +556194,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1,812.47908,[M+NH4]+,20.0,test,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1 +556195,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1,812.47908,[M+NH4]+,60.0,test,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1 +556196,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1,812.47908,[M+NH4]+,15.0,test,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1 +556197,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1,812.47908,[M+NH4]+,20.0,test,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1 +556198,C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C(=O)O)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H](C)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)C2[C@H]1C,812.47908,[M+NH4]+,20.0,test,C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C(=O)O)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H](C)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)C2[C@H]1C +556199,C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C(=O)O)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H](C)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)C2[C@H]1C,812.47908,[M+NH4]+,20.0,test,C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C(=O)O)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H](C)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)C2[C@H]1C +556200,C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C(=O)O)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H](C)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)C2[C@H]1C,812.47908,[M+NH4]+,60.0,test,C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C(=O)O)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H](C)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)C2[C@H]1C +556201,C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C(=O)O)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H](C)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)C2[C@H]1C,812.47908,[M+NH4]+,15.0,test,C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C(=O)O)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H](C)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)C2[C@H]1C +556202,C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C(=O)O)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H](C)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)C2[C@H]1C,812.47908,[M+NH4]+,20.0,test,C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C(=O)O)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H](C)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)C2[C@H]1C +556203,CC1OC(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(C(=O)OC5OC(CO)C(O)C(O)C5O)CCC34C(=O)O)C2(C)C)C(O)C(O)C1O,812.47908,[M+NH4]+,20.0,test,CC1OC(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(C(=O)OC5OC(CO)C(O)C(O)C5O)CCC34C(=O)O)C2(C)C)C(O)C(O)C1O +556204,CC1OC(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(C(=O)OC5OC(CO)C(O)C(O)C5O)CCC34C(=O)O)C2(C)C)C(O)C(O)C1O,812.47908,[M+NH4]+,20.0,test,CC1OC(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(C(=O)OC5OC(CO)C(O)C(O)C5O)CCC34C(=O)O)C2(C)C)C(O)C(O)C1O +556205,CC1OC(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(C(=O)OC5OC(CO)C(O)C(O)C5O)CCC34C(=O)O)C2(C)C)C(O)C(O)C1O,812.47908,[M+NH4]+,60.0,test,CC1OC(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(C(=O)OC5OC(CO)C(O)C(O)C5O)CCC34C(=O)O)C2(C)C)C(O)C(O)C1O +556206,CC1OC(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(C(=O)OC5OC(CO)C(O)C(O)C5O)CCC34C(=O)O)C2(C)C)C(O)C(O)C1O,812.47908,[M+NH4]+,20.0,test,CC1OC(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(C(=O)OC5OC(CO)C(O)C(O)C5O)CCC34C(=O)O)C2(C)C)C(O)C(O)C1O +556207,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,793.43798,[M-H]-,20.0,test,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 +556208,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,793.43798,[M-H]-,20.0,test,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 +556209,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,793.43798,[M-H]-,45.0,test,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 +556210,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,793.43798,[M-H]-,60.0,test,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 +556211,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,793.43798,[M-H]-,45.0,test,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 +556212,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,793.43798,[M-H]-,60.0,test,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 +556213,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,829.41466,[M+Cl]-,20.0,test,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 +556214,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,829.41466,[M+Cl]-,60.0,test,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 +556215,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,839.44346,[M+FA]-,20.0,test,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 +556216,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,839.44346,[M+FA]-,20.0,test,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 +556217,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,839.44346,[M+FA]-,60.0,test,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 +556218,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,839.44346,[M+FA]-,60.0,test,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 +556219,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,812.47908,[M+NH4]+,20.0,test,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 +556220,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,812.47908,[M+NH4]+,20.0,test,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 +556221,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,812.47908,[M+NH4]+,60.0,test,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 +556222,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,812.47908,[M+NH4]+,15.0,test,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 +556223,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,812.47908,[M+NH4]+,20.0,test,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 +556224,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,812.47908,[M+NH4]+,20.0,test,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 +556225,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,812.47908,[M+NH4]+,60.0,test,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 +556226,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,812.47908,[M+NH4]+,15.0,test,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 +556227,C[C@H](CC[C@@H](O)C(C)(C)O)C1CC[C@@]2(C)C3CC=C4C(CC[C@H](OC5O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C,845.49041,[M+FA]-,20.0,test,C[C@H](CC[C@@H](O)C(C)(C)O)C1CC[C@@]2(C)C3CC=C4C(CC[C@H](OC5O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C +556228,C[C@H](CC[C@@H](O)C(C)(C)O)C1CC[C@@]2(C)C3CC=C4C(CC[C@H](OC5O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C,845.49041,[M+FA]-,20.0,test,C[C@H](CC[C@@H](O)C(C)(C)O)C1CC[C@@]2(C)C3CC=C4C(CC[C@H](OC5O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C +556229,C[C@H](CC[C@@H](O)C(C)(C)O)C1CC[C@@]2(C)C3CC=C4C(CC[C@H](OC5O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C,845.49041,[M+FA]-,60.0,test,C[C@H](CC[C@@H](O)C(C)(C)O)C1CC[C@@]2(C)C3CC=C4C(CC[C@H](OC5O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C +556230,C[C@H](CC[C@@H](O)C(C)(C)O)C1CC[C@@]2(C)C3CC=C4C(CC[C@H](OC5O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C,845.49041,[M+FA]-,15.0,test,C[C@H](CC[C@@H](O)C(C)(C)O)C1CC[C@@]2(C)C3CC=C4C(CC[C@H](OC5O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C +556231,C[C@H](CC[C@@H](O)C(C)(C)O)C1CC[C@@]2(C)C3CC=C4C(CC[C@H](OC5O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C,845.49041,[M+FA]-,20.0,test,C[C@H](CC[C@@H](O)C(C)(C)O)C1CC[C@@]2(C)C3CC=C4C(CC[C@H](OC5O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C +556232,C[C@H](CC[C@@H](O)C(C)(C)O)C1CC[C@@]2(C)C3CC=C4C(CC[C@H](OC5O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C,845.49041,[M+FA]-,60.0,test,C[C@H](CC[C@@H](O)C(C)(C)O)C1CC[C@@]2(C)C3CC=C4C(CC[C@H](OC5O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C +556233,C[C@H](CC[C@@H](O)C(C)(C)O)C1CC[C@@]2(C)C3CC=C4C(CC[C@H](OC5O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C,845.49041,[M+FA]-,15.0,test,C[C@H](CC[C@@H](O)C(C)(C)O)C1CC[C@@]2(C)C3CC=C4C(CC[C@H](OC5O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C +556234,C[C@H](CC[C@@H](O)C(C)(C)O)C1CC[C@@]2(C)C3CC=C4C(CC[C@H](OC5O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C,845.49041,[M+FA]-,20.0,test,C[C@H](CC[C@@H](O)C(C)(C)O)C1CC[C@@]2(C)C3CC=C4C(CC[C@H](OC5O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C +556235,CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C,845.49041,[M+FA]-,20.0,test,CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C +556236,CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C,845.49041,[M+FA]-,20.0,test,CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C +556237,CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C,845.49041,[M+FA]-,60.0,test,CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C +556238,CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C,845.49041,[M+FA]-,30.0,test,CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C +556239,CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C,845.49041,[M+FA]-,20.0,test,CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C +556240,C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C,845.49041,[M+FA]-,20.0,test,C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C +556241,C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C,845.49041,[M+FA]-,20.0,test,C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C +556242,C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C,845.49041,[M+FA]-,60.0,test,C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C +556243,C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C,845.49041,[M+FA]-,60.0,test,C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C +556244,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3C[C@]4(C)[C@H](C[C@@H](O)[C@@H]5[C@@H]([C@]6(C)CC[C@H](C(C)(C)O)O6)CC[C@]54C)[C@@]4(C)CC[C@H](O)C(C)(C)[C@H]34)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,845.49041,[M+FA]-,20.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3C[C@]4(C)[C@H](C[C@@H](O)[C@@H]5[C@@H]([C@]6(C)CC[C@H](C(C)(C)O)O6)CC[C@]54C)[C@@]4(C)CC[C@H](O)C(C)(C)[C@H]34)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +556245,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3C[C@]4(C)[C@H](C[C@@H](O)[C@@H]5[C@@H]([C@]6(C)CC[C@H](C(C)(C)O)O6)CC[C@]54C)[C@@]4(C)CC[C@H](O)C(C)(C)[C@H]34)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,845.49041,[M+FA]-,20.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3C[C@]4(C)[C@H](C[C@@H](O)[C@@H]5[C@@H]([C@]6(C)CC[C@H](C(C)(C)O)O6)CC[C@]54C)[C@@]4(C)CC[C@H](O)C(C)(C)[C@H]34)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +556246,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3C[C@]4(C)[C@H](C[C@@H](O)[C@@H]5[C@@H]([C@]6(C)CC[C@H](C(C)(C)O)O6)CC[C@]54C)[C@@]4(C)CC[C@H](O)C(C)(C)[C@H]34)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,845.49041,[M+FA]-,60.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3C[C@]4(C)[C@H](C[C@@H](O)[C@@H]5[C@@H]([C@]6(C)CC[C@H](C(C)(C)O)O6)CC[C@]54C)[C@@]4(C)CC[C@H](O)C(C)(C)[C@H]34)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +556247,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3C[C@]4(C)[C@H](C[C@@H](O)[C@@H]5[C@@H]([C@]6(C)CC[C@H](C(C)(C)O)O6)CC[C@]54C)[C@@]4(C)CC[C@H](O)C(C)(C)[C@H]34)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,845.49041,[M+FA]-,60.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3C[C@]4(C)[C@H](C[C@@H](O)[C@@H]5[C@@H]([C@]6(C)CC[C@H](C(C)(C)O)O6)CC[C@]54C)[C@@]4(C)CC[C@H](O)C(C)(C)[C@H]34)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +556248,CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C,845.49041,[M+FA]-,20.0,test,CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C +556249,CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C,845.49041,[M+FA]-,20.0,test,CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C +556250,CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C,845.49041,[M+FA]-,60.0,test,CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C +556251,CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C,845.49041,[M+FA]-,15.0,test,CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C +556252,CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C,845.49041,[M+FA]-,20.0,test,CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C +556253,CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C,845.49041,[M+FA]-,60.0,test,CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C +556254,CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C,845.49041,[M+FA]-,15.0,test,CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C +556255,CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C,845.49041,[M+FA]-,20.0,test,CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C +556256,C[C@H](CC[C@@H](O)C(C)(C)O)C1CC[C@@]2(C)C3CC=C4C(CC[C@H](OC5O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C,801.49948,[M+H]+,20.0,test,C[C@H](CC[C@@H](O)C(C)(C)O)C1CC[C@@]2(C)C3CC=C4C(CC[C@H](OC5O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C +556257,C[C@H](CC[C@@H](O)C(C)(C)O)C1CC[C@@]2(C)C3CC=C4C(CC[C@H](OC5O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C,801.49948,[M+H]+,20.0,test,C[C@H](CC[C@@H](O)C(C)(C)O)C1CC[C@@]2(C)C3CC=C4C(CC[C@H](OC5O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C +556258,C[C@H](CC[C@@H](O)C(C)(C)O)C1CC[C@@]2(C)C3CC=C4C(CC[C@H](OC5O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C,801.49948,[M+H]+,60.0,test,C[C@H](CC[C@@H](O)C(C)(C)O)C1CC[C@@]2(C)C3CC=C4C(CC[C@H](OC5O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C +556259,C[C@H](CC[C@@H](O)C(C)(C)O)C1CC[C@@]2(C)C3CC=C4C(CC[C@H](OC5O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C,801.49948,[M+H]+,15.0,test,C[C@H](CC[C@@H](O)C(C)(C)O)C1CC[C@@]2(C)C3CC=C4C(CC[C@H](OC5O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C +556260,C[C@H](CC[C@@H](O)C(C)(C)O)C1CC[C@@]2(C)C3CC=C4C(CC[C@H](OC5O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C,801.49948,[M+H]+,20.0,test,C[C@H](CC[C@@H](O)C(C)(C)O)C1CC[C@@]2(C)C3CC=C4C(CC[C@H](OC5O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C +556261,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3C[C@]4(C)[C@H](C[C@@H](O)[C@@H]5[C@@H]([C@]6(C)CC[C@H](C(C)(C)O)O6)CC[C@]54C)[C@@]4(C)CC[C@H](O)C(C)(C)[C@H]34)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,801.49948,[M+H]+,20.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3C[C@]4(C)[C@H](C[C@@H](O)[C@@H]5[C@@H]([C@]6(C)CC[C@H](C(C)(C)O)O6)CC[C@]54C)[C@@]4(C)CC[C@H](O)C(C)(C)[C@H]34)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +556262,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3C[C@]4(C)[C@H](C[C@@H](O)[C@@H]5[C@@H]([C@]6(C)CC[C@H](C(C)(C)O)O6)CC[C@]54C)[C@@]4(C)CC[C@H](O)C(C)(C)[C@H]34)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,801.49948,[M+H]+,20.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3C[C@]4(C)[C@H](C[C@@H](O)[C@@H]5[C@@H]([C@]6(C)CC[C@H](C(C)(C)O)O6)CC[C@]54C)[C@@]4(C)CC[C@H](O)C(C)(C)[C@H]34)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +556263,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3C[C@]4(C)[C@H](C[C@@H](O)[C@@H]5[C@@H]([C@]6(C)CC[C@H](C(C)(C)O)O6)CC[C@]54C)[C@@]4(C)CC[C@H](O)C(C)(C)[C@H]34)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,801.49948,[M+H]+,60.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3C[C@]4(C)[C@H](C[C@@H](O)[C@@H]5[C@@H]([C@]6(C)CC[C@H](C(C)(C)O)O6)CC[C@]54C)[C@@]4(C)CC[C@H](O)C(C)(C)[C@H]34)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +556264,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3C[C@]4(C)[C@H](C[C@@H](O)[C@@H]5[C@@H]([C@]6(C)CC[C@H](C(C)(C)O)O6)CC[C@]54C)[C@@]4(C)CC[C@H](O)C(C)(C)[C@H]34)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,801.49948,[M+H]+,15.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3C[C@]4(C)[C@H](C[C@@H](O)[C@@H]5[C@@H]([C@]6(C)CC[C@H](C(C)(C)O)O6)CC[C@]54C)[C@@]4(C)CC[C@H](O)C(C)(C)[C@H]34)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +556265,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3C[C@]4(C)[C@H](C[C@@H](O)[C@@H]5[C@@H]([C@]6(C)CC[C@H](C(C)(C)O)O6)CC[C@]54C)[C@@]4(C)CC[C@H](O)C(C)(C)[C@H]34)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,801.49948,[M+H]+,20.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3C[C@]4(C)[C@H](C[C@@H](O)[C@@H]5[C@@H]([C@]6(C)CC[C@H](C(C)(C)O)O6)CC[C@]54C)[C@@]4(C)CC[C@H](O)C(C)(C)[C@H]34)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +556266,C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C,801.49948,[M+H]+,20.0,test,C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C +556267,C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C,801.49948,[M+H]+,20.0,test,C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C +556268,C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C,801.49948,[M+H]+,60.0,test,C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C +556269,C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C,801.49948,[M+H]+,15.0,test,C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C +556270,C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C,801.49948,[M+H]+,20.0,test,C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C +556271,C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C,801.49948,[M+H]+,60.0,test,C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C +556272,C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C,801.49948,[M+H]+,15.0,test,C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C +556273,C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C,801.49948,[M+H]+,20.0,test,C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C +556274,CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)CC1[C@@]3(C)CC[C@H](O)C(C)(C)C3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C,845.49041,[M+FA]-,20.0,test,CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)CC1[C@@]3(C)CC[C@H](O)C(C)(C)C3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C +556275,CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)CC1[C@@]3(C)CC[C@H](O)C(C)(C)C3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C,845.49041,[M+FA]-,20.0,test,CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)CC1[C@@]3(C)CC[C@H](O)C(C)(C)C3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C +556276,CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)CC1[C@@]3(C)CC[C@H](O)C(C)(C)C3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C,845.49041,[M+FA]-,60.0,test,CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)CC1[C@@]3(C)CC[C@H](O)C(C)(C)C3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C +556277,CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)CC1[C@@]3(C)CC[C@H](O)C(C)(C)C3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C,845.49041,[M+FA]-,30.0,test,CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)CC1[C@@]3(C)CC[C@H](O)C(C)(C)C3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C +556278,CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)CC1[C@@]3(C)CC[C@H](O)C(C)(C)C3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C,845.49041,[M+FA]-,20.0,test,CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)CC1[C@@]3(C)CC[C@H](O)C(C)(C)C3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C +556279,CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)CC1[C@@]3(C)CC[C@H](O)C(C)(C)C3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C,845.49041,[M+FA]-,60.0,test,CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)CC1[C@@]3(C)CC[C@H](O)C(C)(C)C3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C +556280,CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)CC1[C@@]3(C)CC[C@H](O)C(C)(C)C3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C,845.49041,[M+FA]-,30.0,test,CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)CC1[C@@]3(C)CC[C@H](O)C(C)(C)C3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C +556281,CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)CC1[C@@]3(C)CC[C@H](O)C(C)(C)C3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C,845.49041,[M+FA]-,20.0,test,CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)CC1[C@@]3(C)CC[C@H](O)C(C)(C)C3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C +556282,CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)CC1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C,845.49041,[M+FA]-,20.0,test,CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)CC1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C +556283,CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)CC1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C,845.49041,[M+FA]-,60.0,test,CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)CC1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C +556284,CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)CC1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C,845.49041,[M+FA]-,60.0,test,CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)CC1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C +556285,CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)CC1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C,783.48892,[M+H-H2O]+,20.0,test,CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)CC1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C +556286,CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)CC1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C,783.48892,[M+H-H2O]+,20.0,test,CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)CC1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C +556287,CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)CC1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C,783.48892,[M+H-H2O]+,60.0,test,CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)CC1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C +556288,CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)CC1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C,783.48892,[M+H-H2O]+,15.0,test,CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)CC1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C +556289,CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)CC1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C,783.48892,[M+H-H2O]+,20.0,test,CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)CC1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C +556290,CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)CC1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C,801.49948,[M+H]+,20.0,test,CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)CC1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C +556291,CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)CC1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C,801.49948,[M+H]+,20.0,test,CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)CC1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C +556292,CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)CC1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C,801.49948,[M+H]+,60.0,test,CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)CC1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C +556293,CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)CC1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C,801.49948,[M+H]+,15.0,test,CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)CC1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C +556294,CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)CC1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C,801.49948,[M+H]+,20.0,test,CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)CC1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C +556295,CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)CC1[C@@]3(C)CC[C@H](O)C(C)(C)C3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C,801.49948,[M+H]+,20.0,test,CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)CC1[C@@]3(C)CC[C@H](O)C(C)(C)C3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C +556296,CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)CC1[C@@]3(C)CC[C@H](O)C(C)(C)C3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C,801.49948,[M+H]+,20.0,test,CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)CC1[C@@]3(C)CC[C@H](O)C(C)(C)C3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C +556297,CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)CC1[C@@]3(C)CC[C@H](O)C(C)(C)C3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C,801.49948,[M+H]+,60.0,test,CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)CC1[C@@]3(C)CC[C@H](O)C(C)(C)C3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C +556298,CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)CC1[C@@]3(C)CC[C@H](O)C(C)(C)C3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C,801.49948,[M+H]+,15.0,test,CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)CC1[C@@]3(C)CC[C@H](O)C(C)(C)C3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C +556299,CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)CC1[C@@]3(C)CC[C@H](O)C(C)(C)C3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C,801.49948,[M+H]+,20.0,test,CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)CC1[C@@]3(C)CC[C@H](O)C(C)(C)C3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C +556300,CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)CC1[C@@]3(C)CC[C@H](O)C(C)(C)C3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C,801.49948,[M+H]+,60.0,test,CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)CC1[C@@]3(C)CC[C@H](O)C(C)(C)C3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C +556301,CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)CC1[C@@]3(C)CC[C@H](O)C(C)(C)C3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C,801.49948,[M+H]+,15.0,test,CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)CC1[C@@]3(C)CC[C@H](O)C(C)(C)C3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C +556302,CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)CC1[C@@]3(C)CC[C@H](O)C(C)(C)C3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C,801.49948,[M+H]+,20.0,test,CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)CC1[C@@]3(C)CC[C@H](O)C(C)(C)C3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C +556303,CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)C[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C,799.48493,[M-H]-,20.0,test,CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)C[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C +556304,CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)C[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C,799.48493,[M-H]-,20.0,test,CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)C[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C +556305,CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)C[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C,799.48493,[M-H]-,45.0,test,CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)C[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C +556306,CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)C[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C,799.48493,[M-H]-,60.0,test,CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)C[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C +556307,CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)C[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C,845.49041,[M+FA]-,20.0,test,CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)C[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C +556308,CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)C[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C,845.49041,[M+FA]-,20.0,test,CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)C[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C +556309,CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)C[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C,845.49041,[M+FA]-,60.0,test,CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)C[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C +556310,CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)C[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C,845.49041,[M+FA]-,60.0,test,CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)C[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C +556311,C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C,845.49041,[M+FA]-,20.0,test,C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C +556312,C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C,845.49041,[M+FA]-,20.0,test,C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C +556313,C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C,845.49041,[M+FA]-,60.0,test,C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C +556314,C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C,845.49041,[M+FA]-,30.0,test,C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C +556315,C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C,845.49041,[M+FA]-,20.0,test,C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C +556316,C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C,845.49041,[M+FA]-,60.0,test,C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C +556317,C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C,845.49041,[M+FA]-,30.0,test,C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C +556318,C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C,845.49041,[M+FA]-,20.0,test,C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C +556319,C[C@H](CC[C@@H](O)C(C)(C)O)C1CC[C@@]2(C)C3CC=C4C(CC[C@H](OC5O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C,845.49041,[M+FA]-,20.0,test,C[C@H](CC[C@@H](O)C(C)(C)O)C1CC[C@@]2(C)C3CC=C4C(CC[C@H](OC5O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C +556320,C[C@H](CC[C@@H](O)C(C)(C)O)C1CC[C@@]2(C)C3CC=C4C(CC[C@H](OC5O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C,845.49041,[M+FA]-,20.0,test,C[C@H](CC[C@@H](O)C(C)(C)O)C1CC[C@@]2(C)C3CC=C4C(CC[C@H](OC5O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C +556321,C[C@H](CC[C@@H](O)C(C)(C)O)C1CC[C@@]2(C)C3CC=C4C(CC[C@H](OC5O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C,845.49041,[M+FA]-,60.0,test,C[C@H](CC[C@@H](O)C(C)(C)O)C1CC[C@@]2(C)C3CC=C4C(CC[C@H](OC5O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C +556322,C[C@H](CC[C@@H](O)C(C)(C)O)C1CC[C@@]2(C)C3CC=C4C(CC[C@H](OC5O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C,845.49041,[M+FA]-,30.0,test,C[C@H](CC[C@@H](O)C(C)(C)O)C1CC[C@@]2(C)C3CC=C4C(CC[C@H](OC5O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C +556323,C[C@H](CC[C@@H](O)C(C)(C)O)C1CC[C@@]2(C)C3CC=C4C(CC[C@H](OC5O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C,845.49041,[M+FA]-,60.0,test,C[C@H](CC[C@@H](O)C(C)(C)O)C1CC[C@@]2(C)C3CC=C4C(CC[C@H](OC5O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C +556324,C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C,845.49041,[M+FA]-,20.0,test,C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C +556325,C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C,845.49041,[M+FA]-,60.0,test,C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C +556326,C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C,845.49041,[M+FA]-,60.0,test,C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C +556327,CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)C[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C,765.47836,[M+H-2H2O]+,20.0,test,CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)C[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C +556328,CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)C[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C,765.47836,[M+H-2H2O]+,20.0,test,CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)C[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C +556329,CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)C[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C,765.47836,[M+H-2H2O]+,60.0,test,CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)C[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C +556330,CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)C[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C,765.47836,[M+H-2H2O]+,15.0,test,CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)C[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C +556331,CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)C[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C,765.47836,[M+H-2H2O]+,20.0,test,CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)C[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C +556332,CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)C[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C,783.48892,[M+H-H2O]+,20.0,test,CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)C[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C +556333,CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)C[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C,783.48892,[M+H-H2O]+,20.0,test,CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)C[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C +556334,CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)C[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C,783.48892,[M+H-H2O]+,60.0,test,CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)C[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C +556335,CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)C[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C,783.48892,[M+H-H2O]+,15.0,test,CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)C[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C +556336,CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)C[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C,783.48892,[M+H-H2O]+,20.0,test,CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)C[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C +556337,CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)C[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C,783.48892,[M+H-H2O]+,60.0,test,CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)C[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C +556338,CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)C[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C,783.48892,[M+H-H2O]+,20.0,test,CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)C[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C +556339,CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)C[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C,783.48892,[M+H-H2O]+,15.0,test,CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)C[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C +556340,CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)C[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C,801.49948,[M+H]+,15.0,test,CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)C[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C +556341,CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)C[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C,801.49948,[M+H]+,15.0,test,CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)C[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C +556342,CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)C[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C,801.49948,[M+H]+,20.0,test,CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)C[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C +556343,CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)C[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C,801.49948,[M+H]+,60.0,test,CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)C[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C +556344,CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)C[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C,801.49948,[M+H]+,15.0,test,CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)C[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C +556345,C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C,801.49948,[M+H]+,20.0,test,C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C +556346,C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C,801.49948,[M+H]+,20.0,test,C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C +556347,C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C,801.49948,[M+H]+,60.0,test,C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C +556348,C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C,801.49948,[M+H]+,15.0,test,C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C +556349,C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C,801.49948,[M+H]+,20.0,test,C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C +556350,C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C,801.49948,[M+H]+,20.0,test,C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C +556351,C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C,801.49948,[M+H]+,60.0,test,C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C +556352,C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C,801.49948,[M+H]+,15.0,test,C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C +556353,C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C,783.48892,[M+H-H2O]+,20.0,test,C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C +556354,C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C,783.48892,[M+H-H2O]+,20.0,test,C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C +556355,C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C,783.48892,[M+H-H2O]+,60.0,test,C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C +556356,C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C,783.48892,[M+H-H2O]+,15.0,test,C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C +556357,C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C,783.48892,[M+H-H2O]+,20.0,test,C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C +556358,C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C,801.49948,[M+H]+,20.0,test,C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C +556359,C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C,801.49948,[M+H]+,20.0,test,C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C +556360,C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C,801.49948,[M+H]+,60.0,test,C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C +556361,C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C,801.49948,[M+H]+,15.0,test,C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C +556362,C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C,801.49948,[M+H]+,20.0,test,C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C +556363,C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C,801.49948,[M+H]+,60.0,test,C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C +556364,C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C,801.49948,[M+H]+,20.0,test,C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C +556365,C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C,801.49948,[M+H]+,15.0,test,C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C +556366,C[C@H](CC[C@@H](O)C(C)(C)O)C1CC[C@@]2(C)C3CC=C4C(CC[C@H](OC5O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C,783.48892,[M+H-H2O]+,20.0,test,C[C@H](CC[C@@H](O)C(C)(C)O)C1CC[C@@]2(C)C3CC=C4C(CC[C@H](OC5O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C +556367,C[C@H](CC[C@@H](O)C(C)(C)O)C1CC[C@@]2(C)C3CC=C4C(CC[C@H](OC5O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C,783.48892,[M+H-H2O]+,20.0,test,C[C@H](CC[C@@H](O)C(C)(C)O)C1CC[C@@]2(C)C3CC=C4C(CC[C@H](OC5O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C +556368,C[C@H](CC[C@@H](O)C(C)(C)O)C1CC[C@@]2(C)C3CC=C4C(CC[C@H](OC5O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C,783.48892,[M+H-H2O]+,60.0,test,C[C@H](CC[C@@H](O)C(C)(C)O)C1CC[C@@]2(C)C3CC=C4C(CC[C@H](OC5O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C +556369,C[C@H](CC[C@@H](O)C(C)(C)O)C1CC[C@@]2(C)C3CC=C4C(CC[C@H](OC5O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C,783.48892,[M+H-H2O]+,15.0,test,C[C@H](CC[C@@H](O)C(C)(C)O)C1CC[C@@]2(C)C3CC=C4C(CC[C@H](OC5O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C +556370,C[C@H](CC[C@@H](O)C(C)(C)O)C1CC[C@@]2(C)C3CC=C4C(CC[C@H](OC5O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C,783.48892,[M+H-H2O]+,20.0,test,C[C@H](CC[C@@H](O)C(C)(C)O)C1CC[C@@]2(C)C3CC=C4C(CC[C@H](OC5O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C +556371,C[C@H](CC[C@@H](O)C(C)(C)O)C1CC[C@@]2(C)C3CC=C4C(CC[C@H](OC5O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C,801.49948,[M+H]+,20.0,test,C[C@H](CC[C@@H](O)C(C)(C)O)C1CC[C@@]2(C)C3CC=C4C(CC[C@H](OC5O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C +556372,C[C@H](CC[C@@H](O)C(C)(C)O)C1CC[C@@]2(C)C3CC=C4C(CC[C@H](OC5O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C,801.49948,[M+H]+,20.0,test,C[C@H](CC[C@@H](O)C(C)(C)O)C1CC[C@@]2(C)C3CC=C4C(CC[C@H](OC5O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C +556373,C[C@H](CC[C@@H](O)C(C)(C)O)C1CC[C@@]2(C)C3CC=C4C(CC[C@H](OC5O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C,801.49948,[M+H]+,60.0,test,C[C@H](CC[C@@H](O)C(C)(C)O)C1CC[C@@]2(C)C3CC=C4C(CC[C@H](OC5O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C +556374,C[C@H](CC[C@@H](O)C(C)(C)O)C1CC[C@@]2(C)C3CC=C4C(CC[C@H](OC5O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C,801.49948,[M+H]+,15.0,test,C[C@H](CC[C@@H](O)C(C)(C)O)C1CC[C@@]2(C)C3CC=C4C(CC[C@H](OC5O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C +556375,C[C@H](CC[C@@H](O)C(C)(C)O)C1CC[C@@]2(C)C3CC=C4C(CC[C@H](OC5O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C,801.49948,[M+H]+,20.0,test,C[C@H](CC[C@@H](O)C(C)(C)O)C1CC[C@@]2(C)C3CC=C4C(CC[C@H](OC5O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C +556376,C[C@H](CC[C@@H](O)C(C)(C)O)C1CC[C@@]2(C)C3CC=C4C(CC[C@H](OC5O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C,801.49948,[M+H]+,60.0,test,C[C@H](CC[C@@H](O)C(C)(C)O)C1CC[C@@]2(C)C3CC=C4C(CC[C@H](OC5O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C +556377,C[C@H](CC[C@@H](O)C(C)(C)O)C1CC[C@@]2(C)C3CC=C4C(CC[C@H](OC5O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C,801.49948,[M+H]+,20.0,test,C[C@H](CC[C@@H](O)C(C)(C)O)C1CC[C@@]2(C)C3CC=C4C(CC[C@H](OC5O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C +556378,C[C@H](CC[C@@H](O)C(C)(C)O)C1CC[C@@]2(C)C3CC=C4C(CC[C@H](OC5O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C,801.49948,[M+H]+,15.0,test,C[C@H](CC[C@@H](O)C(C)(C)O)C1CC[C@@]2(C)C3CC=C4C(CC[C@H](OC5O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C +556379,O=C(Oc1cc([C@H]2Oc3cc(O)cc(O)c3C[C@H]2O)cc2c(c(OC(=O)c3cc(O)c(O)c(O)c3)c(O)cc2[C@H]2Oc3cc(O)cc(O)c3C[C@H]2O)c1=O)c1cc(O)c(O)c(O)c1,869.15597,[M+H]+,20.0,test,O=C(Oc1cc([C@H]2Oc3cc(O)cc(O)c3C[C@H]2O)cc2c([C@H]3Oc4cc(O)cc(O)c4C[C@H]3O)cc(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2c1=O)c1cc(O)c(O)c(O)c1 +556380,O=C(Oc1cc([C@H]2Oc3cc(O)cc(O)c3C[C@H]2O)cc2c(c(OC(=O)c3cc(O)c(O)c(O)c3)c(O)cc2[C@H]2Oc3cc(O)cc(O)c3C[C@H]2O)c1=O)c1cc(O)c(O)c(O)c1,869.15597,[M+H]+,20.0,test,O=C(Oc1cc([C@H]2Oc3cc(O)cc(O)c3C[C@H]2O)cc2c([C@H]3Oc4cc(O)cc(O)c4C[C@H]3O)cc(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2c1=O)c1cc(O)c(O)c(O)c1 +556381,O=C(Oc1cc([C@H]2Oc3cc(O)cc(O)c3C[C@H]2O)cc2c(c(OC(=O)c3cc(O)c(O)c(O)c3)c(O)cc2[C@H]2Oc3cc(O)cc(O)c3C[C@H]2O)c1=O)c1cc(O)c(O)c(O)c1,869.15597,[M+H]+,60.0,test,O=C(Oc1cc([C@H]2Oc3cc(O)cc(O)c3C[C@H]2O)cc2c([C@H]3Oc4cc(O)cc(O)c4C[C@H]3O)cc(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2c1=O)c1cc(O)c(O)c(O)c1 +556382,O=C(Oc1cc([C@H]2Oc3cc(O)cc(O)c3C[C@H]2O)cc2c(c(OC(=O)c3cc(O)c(O)c(O)c3)c(O)cc2[C@H]2Oc3cc(O)cc(O)c3C[C@H]2O)c1=O)c1cc(O)c(O)c(O)c1,869.15597,[M+H]+,15.0,test,O=C(Oc1cc([C@H]2Oc3cc(O)cc(O)c3C[C@H]2O)cc2c([C@H]3Oc4cc(O)cc(O)c4C[C@H]3O)cc(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2c1=O)c1cc(O)c(O)c(O)c1 +556383,O=C(Oc1cc([C@H]2Oc3cc(O)cc(O)c3C[C@H]2O)cc2c(c(OC(=O)c3cc(O)c(O)c(O)c3)c(O)cc2[C@H]2Oc3cc(O)cc(O)c3C[C@H]2O)c1=O)c1cc(O)c(O)c(O)c1,869.15597,[M+H]+,20.0,test,O=C(Oc1cc([C@H]2Oc3cc(O)cc(O)c3C[C@H]2O)cc2c([C@H]3Oc4cc(O)cc(O)c4C[C@H]3O)cc(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2c1=O)c1cc(O)c(O)c(O)c1 +556384,O=C(OC1Cc2c(O)cc(O)cc2OC1c1cc(=O)c(O)c2c(O)c(O)cc(C3Oc4cc(O)cc(O)c4CC3OC(=O)c3cc(O)c(O)c(O)c3)c2c1)c1cc(O)c(O)c(O)c1,867.14142,[M-H]-,20.0,test,O=C(OC1Cc2c(O)cc(O)cc2OC1c1cc(=O)c(O)c2c(O)c(O)cc(C3Oc4cc(O)cc(O)c4CC3OC(=O)c3cc(O)c(O)c(O)c3)c2c1)c1cc(O)c(O)c(O)c1 +556385,O=C(OC1Cc2c(O)cc(O)cc2OC1c1cc(=O)c(O)c2c(O)c(O)cc(C3Oc4cc(O)cc(O)c4CC3OC(=O)c3cc(O)c(O)c(O)c3)c2c1)c1cc(O)c(O)c(O)c1,867.14142,[M-H]-,20.0,test,O=C(OC1Cc2c(O)cc(O)cc2OC1c1cc(=O)c(O)c2c(O)c(O)cc(C3Oc4cc(O)cc(O)c4CC3OC(=O)c3cc(O)c(O)c(O)c3)c2c1)c1cc(O)c(O)c(O)c1 +556386,O=C(OC1Cc2c(O)cc(O)cc2OC1c1cc(=O)c(O)c2c(O)c(O)cc(C3Oc4cc(O)cc(O)c4CC3OC(=O)c3cc(O)c(O)c(O)c3)c2c1)c1cc(O)c(O)c(O)c1,867.14142,[M-H]-,60.0,test,O=C(OC1Cc2c(O)cc(O)cc2OC1c1cc(=O)c(O)c2c(O)c(O)cc(C3Oc4cc(O)cc(O)c4CC3OC(=O)c3cc(O)c(O)c(O)c3)c2c1)c1cc(O)c(O)c(O)c1 +556387,O=C(OC1Cc2c(O)cc(O)cc2OC1c1cc(=O)c(O)c2c(O)c(O)cc(C3Oc4cc(O)cc(O)c4CC3OC(=O)c3cc(O)c(O)c(O)c3)c2c1)c1cc(O)c(O)c(O)c1,867.14142,[M-H]-,30.0,test,O=C(OC1Cc2c(O)cc(O)cc2OC1c1cc(=O)c(O)c2c(O)c(O)cc(C3Oc4cc(O)cc(O)c4CC3OC(=O)c3cc(O)c(O)c(O)c3)c2c1)c1cc(O)c(O)c(O)c1 +556388,O=C(OC1Cc2c(O)cc(O)cc2OC1c1cc(=O)c(O)c2c(O)c(O)cc(C3Oc4cc(O)cc(O)c4CC3OC(=O)c3cc(O)c(O)c(O)c3)c2c1)c1cc(O)c(O)c(O)c1,867.14142,[M-H]-,20.0,test,O=C(OC1Cc2c(O)cc(O)cc2OC1c1cc(=O)c(O)c2c(O)c(O)cc(C3Oc4cc(O)cc(O)c4CC3OC(=O)c3cc(O)c(O)c(O)c3)c2c1)c1cc(O)c(O)c(O)c1 +556389,O=C(OC1Cc2c(O)cc(O)cc2OC1c1cc(=O)c(O)c2c(O)c(O)cc(C3Oc4cc(O)cc(O)c4CC3OC(=O)c3cc(O)c(O)c(O)c3)c2c1)c1cc(O)c(O)c(O)c1,867.14142,[M-H]-,60.0,test,O=C(OC1Cc2c(O)cc(O)cc2OC1c1cc(=O)c(O)c2c(O)c(O)cc(C3Oc4cc(O)cc(O)c4CC3OC(=O)c3cc(O)c(O)c(O)c3)c2c1)c1cc(O)c(O)c(O)c1 +556390,O=C(OC1Cc2c(O)cc(O)cc2OC1c1cc(=O)c(O)c2c(O)c(O)cc(C3Oc4cc(O)cc(O)c4CC3OC(=O)c3cc(O)c(O)c(O)c3)c2c1)c1cc(O)c(O)c(O)c1,867.14142,[M-H]-,30.0,test,O=C(OC1Cc2c(O)cc(O)cc2OC1c1cc(=O)c(O)c2c(O)c(O)cc(C3Oc4cc(O)cc(O)c4CC3OC(=O)c3cc(O)c(O)c(O)c3)c2c1)c1cc(O)c(O)c(O)c1 +556391,O=C(OC1Cc2c(O)cc(O)cc2OC1c1cc(=O)c(O)c2c(O)c(O)cc(C3Oc4cc(O)cc(O)c4CC3OC(=O)c3cc(O)c(O)c(O)c3)c2c1)c1cc(O)c(O)c(O)c1,867.14142,[M-H]-,20.0,test,O=C(OC1Cc2c(O)cc(O)cc2OC1c1cc(=O)c(O)c2c(O)c(O)cc(C3Oc4cc(O)cc(O)c4CC3OC(=O)c3cc(O)c(O)c(O)c3)c2c1)c1cc(O)c(O)c(O)c1 +556392,O=C(Oc1cc([C@H]2Oc3cc(O)cc(O)c3C[C@H]2O)cc2c([C@H]3Oc4cc(O)cc(O)c4C[C@H]3O)cc(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2c1=O)c1cc(O)c(O)c(O)c1,867.14142,[M-H]-,20.0,test,O=C(Oc1cc([C@H]2Oc3cc(O)cc(O)c3C[C@H]2O)cc2c([C@H]3Oc4cc(O)cc(O)c4C[C@H]3O)cc(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2c1=O)c1cc(O)c(O)c(O)c1 +556393,O=C(Oc1cc([C@H]2Oc3cc(O)cc(O)c3C[C@H]2O)cc2c([C@H]3Oc4cc(O)cc(O)c4C[C@H]3O)cc(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2c1=O)c1cc(O)c(O)c(O)c1,867.14142,[M-H]-,20.0,test,O=C(Oc1cc([C@H]2Oc3cc(O)cc(O)c3C[C@H]2O)cc2c([C@H]3Oc4cc(O)cc(O)c4C[C@H]3O)cc(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2c1=O)c1cc(O)c(O)c(O)c1 +556394,O=C(Oc1cc([C@H]2Oc3cc(O)cc(O)c3C[C@H]2O)cc2c([C@H]3Oc4cc(O)cc(O)c4C[C@H]3O)cc(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2c1=O)c1cc(O)c(O)c(O)c1,867.14142,[M-H]-,60.0,test,O=C(Oc1cc([C@H]2Oc3cc(O)cc(O)c3C[C@H]2O)cc2c([C@H]3Oc4cc(O)cc(O)c4C[C@H]3O)cc(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2c1=O)c1cc(O)c(O)c(O)c1 +556395,O=C(Oc1cc([C@H]2Oc3cc(O)cc(O)c3C[C@H]2O)cc2c([C@H]3Oc4cc(O)cc(O)c4C[C@H]3O)cc(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2c1=O)c1cc(O)c(O)c(O)c1,867.14142,[M-H]-,30.0,test,O=C(Oc1cc([C@H]2Oc3cc(O)cc(O)c3C[C@H]2O)cc2c([C@H]3Oc4cc(O)cc(O)c4C[C@H]3O)cc(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2c1=O)c1cc(O)c(O)c(O)c1 +556396,O=C(Oc1cc([C@H]2Oc3cc(O)cc(O)c3C[C@H]2O)cc2c([C@H]3Oc4cc(O)cc(O)c4C[C@H]3O)cc(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2c1=O)c1cc(O)c(O)c(O)c1,867.14142,[M-H]-,20.0,test,O=C(Oc1cc([C@H]2Oc3cc(O)cc(O)c3C[C@H]2O)cc2c([C@H]3Oc4cc(O)cc(O)c4C[C@H]3O)cc(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2c1=O)c1cc(O)c(O)c(O)c1 +556397,O=C(Oc1cc([C@H]2Oc3cc(O)cc(O)c3C[C@H]2O)cc2c([C@H]3Oc4cc(O)cc(O)c4C[C@H]3O)cc(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2c1=O)c1cc(O)c(O)c(O)c1,867.14142,[M-H]-,60.0,test,O=C(Oc1cc([C@H]2Oc3cc(O)cc(O)c3C[C@H]2O)cc2c([C@H]3Oc4cc(O)cc(O)c4C[C@H]3O)cc(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2c1=O)c1cc(O)c(O)c(O)c1 +556398,O=C(Oc1cc([C@H]2Oc3cc(O)cc(O)c3C[C@H]2O)cc2c([C@H]3Oc4cc(O)cc(O)c4C[C@H]3O)cc(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2c1=O)c1cc(O)c(O)c(O)c1,867.14142,[M-H]-,30.0,test,O=C(Oc1cc([C@H]2Oc3cc(O)cc(O)c3C[C@H]2O)cc2c([C@H]3Oc4cc(O)cc(O)c4C[C@H]3O)cc(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2c1=O)c1cc(O)c(O)c(O)c1 +556399,O=C(Oc1cc([C@H]2Oc3cc(O)cc(O)c3C[C@H]2O)cc2c([C@H]3Oc4cc(O)cc(O)c4C[C@H]3O)cc(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2c1=O)c1cc(O)c(O)c(O)c1,867.14142,[M-H]-,20.0,test,O=C(Oc1cc([C@H]2Oc3cc(O)cc(O)c3C[C@H]2O)cc2c([C@H]3Oc4cc(O)cc(O)c4C[C@H]3O)cc(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2c1=O)c1cc(O)c(O)c(O)c1 +556400,O=C(Oc1cc([C@H]2Oc3cc(O)cc(O)c3C[C@H]2O)cc2c([C@H]3Oc4cc(O)cc(O)c4C[C@H]3O)cc(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2c1=O)c1cc(O)c(O)c(O)c1,869.15597,[M+H]+,20.0,test,O=C(Oc1cc([C@H]2Oc3cc(O)cc(O)c3C[C@H]2O)cc2c([C@H]3Oc4cc(O)cc(O)c4C[C@H]3O)cc(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2c1=O)c1cc(O)c(O)c(O)c1 +556401,O=C(Oc1cc([C@H]2Oc3cc(O)cc(O)c3C[C@H]2O)cc2c([C@H]3Oc4cc(O)cc(O)c4C[C@H]3O)cc(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2c1=O)c1cc(O)c(O)c(O)c1,869.15597,[M+H]+,20.0,test,O=C(Oc1cc([C@H]2Oc3cc(O)cc(O)c3C[C@H]2O)cc2c([C@H]3Oc4cc(O)cc(O)c4C[C@H]3O)cc(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2c1=O)c1cc(O)c(O)c(O)c1 +556402,O=C(Oc1cc([C@H]2Oc3cc(O)cc(O)c3C[C@H]2O)cc2c([C@H]3Oc4cc(O)cc(O)c4C[C@H]3O)cc(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2c1=O)c1cc(O)c(O)c(O)c1,869.15597,[M+H]+,60.0,test,O=C(Oc1cc([C@H]2Oc3cc(O)cc(O)c3C[C@H]2O)cc2c([C@H]3Oc4cc(O)cc(O)c4C[C@H]3O)cc(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2c1=O)c1cc(O)c(O)c(O)c1 +556403,O=C(Oc1cc([C@H]2Oc3cc(O)cc(O)c3C[C@H]2O)cc2c([C@H]3Oc4cc(O)cc(O)c4C[C@H]3O)cc(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2c1=O)c1cc(O)c(O)c(O)c1,869.15597,[M+H]+,15.0,test,O=C(Oc1cc([C@H]2Oc3cc(O)cc(O)c3C[C@H]2O)cc2c([C@H]3Oc4cc(O)cc(O)c4C[C@H]3O)cc(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2c1=O)c1cc(O)c(O)c(O)c1 +556404,O=C(Oc1cc([C@H]2Oc3cc(O)cc(O)c3C[C@H]2O)cc2c([C@H]3Oc4cc(O)cc(O)c4C[C@H]3O)cc(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2c1=O)c1cc(O)c(O)c(O)c1,869.15597,[M+H]+,20.0,test,O=C(Oc1cc([C@H]2Oc3cc(O)cc(O)c3C[C@H]2O)cc2c([C@H]3Oc4cc(O)cc(O)c4C[C@H]3O)cc(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2c1=O)c1cc(O)c(O)c(O)c1 +556405,O=C(Oc1cc([C@H]2Oc3cc(O)cc(O)c3C[C@H]2O)cc2c([C@H]3Oc4cc(O)cc(O)c4C[C@H]3O)cc(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2c1=O)c1cc(O)c(O)c(O)c1,869.15597,[M+H]+,20.0,test,O=C(Oc1cc([C@H]2Oc3cc(O)cc(O)c3C[C@H]2O)cc2c([C@H]3Oc4cc(O)cc(O)c4C[C@H]3O)cc(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2c1=O)c1cc(O)c(O)c(O)c1 +556406,O=C(Oc1cc([C@H]2Oc3cc(O)cc(O)c3C[C@H]2O)cc2c([C@H]3Oc4cc(O)cc(O)c4C[C@H]3O)cc(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2c1=O)c1cc(O)c(O)c(O)c1,869.15597,[M+H]+,15.0,test,O=C(Oc1cc([C@H]2Oc3cc(O)cc(O)c3C[C@H]2O)cc2c([C@H]3Oc4cc(O)cc(O)c4C[C@H]3O)cc(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2c1=O)c1cc(O)c(O)c(O)c1 +556407,O=C(Oc1cc([C@H]2Oc3cc(O)cc(O)c3C[C@H]2O)cc2c([C@H]3Oc4cc(O)cc(O)c4C[C@H]3O)cc(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2c1=O)c1cc(O)c(O)c(O)c1,869.15597,[M+H]+,60.0,test,O=C(Oc1cc([C@H]2Oc3cc(O)cc(O)c3C[C@H]2O)cc2c([C@H]3Oc4cc(O)cc(O)c4C[C@H]3O)cc(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2c1=O)c1cc(O)c(O)c(O)c1 +556408,O=C(OC1Cc2c(O)cc(O)cc2OC1c1cc(=O)c(O)c2c(O)c(O)cc(C3Oc4cc(O)cc(O)c4CC3OC(=O)c3cc(O)c(O)c(O)c3)c2c1)c1cc(O)c(O)c(O)c1,869.15597,[M+H]+,20.0,test,O=C(OC1Cc2c(O)cc(O)cc2OC1c1cc(=O)c(O)c2c(O)c(O)cc(C3Oc4cc(O)cc(O)c4CC3OC(=O)c3cc(O)c(O)c(O)c3)c2c1)c1cc(O)c(O)c(O)c1 +556409,O=C(OC1Cc2c(O)cc(O)cc2OC1c1cc(=O)c(O)c2c(O)c(O)cc(C3Oc4cc(O)cc(O)c4CC3OC(=O)c3cc(O)c(O)c(O)c3)c2c1)c1cc(O)c(O)c(O)c1,869.15597,[M+H]+,20.0,test,O=C(OC1Cc2c(O)cc(O)cc2OC1c1cc(=O)c(O)c2c(O)c(O)cc(C3Oc4cc(O)cc(O)c4CC3OC(=O)c3cc(O)c(O)c(O)c3)c2c1)c1cc(O)c(O)c(O)c1 +556410,O=C(OC1Cc2c(O)cc(O)cc2OC1c1cc(=O)c(O)c2c(O)c(O)cc(C3Oc4cc(O)cc(O)c4CC3OC(=O)c3cc(O)c(O)c(O)c3)c2c1)c1cc(O)c(O)c(O)c1,869.15597,[M+H]+,60.0,test,O=C(OC1Cc2c(O)cc(O)cc2OC1c1cc(=O)c(O)c2c(O)c(O)cc(C3Oc4cc(O)cc(O)c4CC3OC(=O)c3cc(O)c(O)c(O)c3)c2c1)c1cc(O)c(O)c(O)c1 +556411,O=C(OC1Cc2c(O)cc(O)cc2OC1c1cc(=O)c(O)c2c(O)c(O)cc(C3Oc4cc(O)cc(O)c4CC3OC(=O)c3cc(O)c(O)c(O)c3)c2c1)c1cc(O)c(O)c(O)c1,869.15597,[M+H]+,15.0,test,O=C(OC1Cc2c(O)cc(O)cc2OC1c1cc(=O)c(O)c2c(O)c(O)cc(C3Oc4cc(O)cc(O)c4CC3OC(=O)c3cc(O)c(O)c(O)c3)c2c1)c1cc(O)c(O)c(O)c1 +556412,O=C(OC1Cc2c(O)cc(O)cc2OC1c1cc(=O)c(O)c2c(O)c(O)cc(C3Oc4cc(O)cc(O)c4CC3OC(=O)c3cc(O)c(O)c(O)c3)c2c1)c1cc(O)c(O)c(O)c1,869.15597,[M+H]+,20.0,test,O=C(OC1Cc2c(O)cc(O)cc2OC1c1cc(=O)c(O)c2c(O)c(O)cc(C3Oc4cc(O)cc(O)c4CC3OC(=O)c3cc(O)c(O)c(O)c3)c2c1)c1cc(O)c(O)c(O)c1 +556413,CC1(C)C(/C=C/C=C/C=C/C=C2\N(CCCCS(=O)(=O)O)c3c(c4ccccc4cc3)C2(C)C)=[N+](CCCCS(=O)(=O)[O-])c2c1c1ccccc1cc2,753.30266,[M+H]+,20.0,test,CC1(C)C(/C=C/C=C/C=C/C=C2\N(CCCCS(=O)(=O)O)c3ccc4ccccc4c3C2(C)C)=[N+](CCCCS(=O)(=O)[O-])c2ccc3ccccc3c21 +556414,CC1(C)C(/C=C/C=C/C=C/C=C2\N(CCCCS(=O)(=O)O)c3c(c4ccccc4cc3)C2(C)C)=[N+](CCCCS(=O)(=O)[O-])c2c1c1ccccc1cc2,753.30266,[M+H]+,20.0,test,CC1(C)C(/C=C/C=C/C=C/C=C2\N(CCCCS(=O)(=O)O)c3ccc4ccccc4c3C2(C)C)=[N+](CCCCS(=O)(=O)[O-])c2ccc3ccccc3c21 +556415,CC1(C)C(/C=C/C=C/C=C/C=C2\N(CCCCS(=O)(=O)O)c3c(c4ccccc4cc3)C2(C)C)=[N+](CCCCS(=O)(=O)[O-])c2c1c1ccccc1cc2,753.30266,[M+H]+,60.0,test,CC1(C)C(/C=C/C=C/C=C/C=C2\N(CCCCS(=O)(=O)O)c3ccc4ccccc4c3C2(C)C)=[N+](CCCCS(=O)(=O)[O-])c2ccc3ccccc3c21 +556416,CC1(C)C(/C=C/C=C/C=C/C=C2\N(CCCCS(=O)(=O)O)c3c(c4ccccc4cc3)C2(C)C)=[N+](CCCCS(=O)(=O)[O-])c2c1c1ccccc1cc2,753.30266,[M+H]+,30.0,test,CC1(C)C(/C=C/C=C/C=C/C=C2\N(CCCCS(=O)(=O)O)c3ccc4ccccc4c3C2(C)C)=[N+](CCCCS(=O)(=O)[O-])c2ccc3ccccc3c21 +556417,CC1(C)C(/C=C/C=C/C=C/C=C2\N(CCCCS(=O)(=O)O)c3c(c4ccccc4cc3)C2(C)C)=[N+](CCCCS(=O)(=O)[O-])c2c1c1ccccc1cc2,753.30266,[M+H]+,20.0,test,CC1(C)C(/C=C/C=C/C=C/C=C2\N(CCCCS(=O)(=O)O)c3ccc4ccccc4c3C2(C)C)=[N+](CCCCS(=O)(=O)[O-])c2ccc3ccccc3c21 +556418,CC1(C)C(/C=C/C=C/C=C/C=C2\N(CCCCS(=O)(=O)O)c3c(c4ccccc4cc3)C2(C)C)=[N+](CCCCS(=O)(=O)[O-])c2c1c1ccccc1cc2,753.30266,[M+H]+,20.0,test,CC1(C)C(/C=C/C=C/C=C/C=C2\N(CCCCS(=O)(=O)O)c3ccc4ccccc4c3C2(C)C)=[N+](CCCCS(=O)(=O)[O-])c2ccc3ccccc3c21 +556419,CC1(C)C(/C=C/C=C/C=C/C=C2\N(CCCCS(=O)(=O)O)c3c(c4ccccc4cc3)C2(C)C)=[N+](CCCCS(=O)(=O)[O-])c2c1c1ccccc1cc2,753.30266,[M+H]+,20.0,test,CC1(C)C(/C=C/C=C/C=C/C=C2\N(CCCCS(=O)(=O)O)c3ccc4ccccc4c3C2(C)C)=[N+](CCCCS(=O)(=O)[O-])c2ccc3ccccc3c21 +556420,CC1(C)C(/C=C/C=C/C=C/C=C2\N(CCCCS(=O)(=O)O)c3c(c4ccccc4cc3)C2(C)C)=[N+](CCCCS(=O)(=O)[O-])c2c1c1ccccc1cc2,753.30266,[M+H]+,60.0,test,CC1(C)C(/C=C/C=C/C=C/C=C2\N(CCCCS(=O)(=O)O)c3ccc4ccccc4c3C2(C)C)=[N+](CCCCS(=O)(=O)[O-])c2ccc3ccccc3c21 +556421,CC1(C)C(/C=C/C=C/C=C/C=C2\N(CCCCS(=O)(=O)O)c3c(c4ccccc4cc3)C2(C)C)=[N+](CCCCS(=O)(=O)[O-])c2c1c1ccccc1cc2,753.30266,[M+H]+,30.0,test,CC1(C)C(/C=C/C=C/C=C/C=C2\N(CCCCS(=O)(=O)O)c3ccc4ccccc4c3C2(C)C)=[N+](CCCCS(=O)(=O)[O-])c2ccc3ccccc3c21 +556422,CC1(C)C(/C=C/C=C/C=C/C=C2\N(CCCCS(=O)(=O)O)c3c(c4ccccc4cc3)C2(C)C)=[N+](CCCCS(=O)(=O)[O-])c2c1c1ccccc1cc2,753.30266,[M+H]+,20.0,test,CC1(C)C(/C=C/C=C/C=C/C=C2\N(CCCCS(=O)(=O)O)c3ccc4ccccc4c3C2(C)C)=[N+](CCCCS(=O)(=O)[O-])c2ccc3ccccc3c21 +556423,CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(=O)O,924.50611,[M-H]-,20.0,test,CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(=O)O +556424,CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(=O)O,924.50611,[M-H]-,20.0,test,CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(=O)O +556425,CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(=O)O,924.50611,[M-H]-,60.0,test,CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(=O)O +556426,CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(=O)O,924.50611,[M-H]-,45.0,test,CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(=O)O +556427,CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(=O)O,970.51159,[M+FA]-,20.0,test,CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(=O)O +556428,CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(=O)O,970.51159,[M+FA]-,20.0,test,CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(=O)O +556429,CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(=O)O,970.51159,[M+FA]-,60.0,test,CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(=O)O +556430,CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(=O)O,970.51159,[M+FA]-,15.0,test,CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(=O)O +556431,CC(=O)O[C@H]1[C@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]([C@@]6(C)CC[C@@H](C(C)(C)O)O6)[C@@H](O)C[C@@]3(C)[C@@H]5C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]4C2(C)C)OC[C@@H](O)[C@@H]1O,871.46967,[M+FA]-,20.0,test,CC(=O)O[C@H]1[C@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]([C@@]6(C)CC[C@@H](C(C)(C)O)O6)[C@@H](O)C[C@@]3(C)[C@@H]5C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]4C2(C)C)OC[C@@H](O)[C@@H]1O +556432,CC(=O)O[C@H]1[C@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]([C@@]6(C)CC[C@@H](C(C)(C)O)O6)[C@@H](O)C[C@@]3(C)[C@@H]5C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]4C2(C)C)OC[C@@H](O)[C@@H]1O,871.46967,[M+FA]-,20.0,test,CC(=O)O[C@H]1[C@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]([C@@]6(C)CC[C@@H](C(C)(C)O)O6)[C@@H](O)C[C@@]3(C)[C@@H]5C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]4C2(C)C)OC[C@@H](O)[C@@H]1O +556433,CC(=O)O[C@H]1[C@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]([C@@]6(C)CC[C@@H](C(C)(C)O)O6)[C@@H](O)C[C@@]3(C)[C@@H]5C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]4C2(C)C)OC[C@@H](O)[C@@H]1O,871.46967,[M+FA]-,30.0,test,CC(=O)O[C@H]1[C@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]([C@@]6(C)CC[C@@H](C(C)(C)O)O6)[C@@H](O)C[C@@]3(C)[C@@H]5C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]4C2(C)C)OC[C@@H](O)[C@@H]1O +556434,CC(=O)O[C@H]1[C@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]([C@@]6(C)CC[C@@H](C(C)(C)O)O6)[C@@H](O)C[C@@]3(C)[C@@H]5C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]4C2(C)C)OC[C@@H](O)[C@@H]1O,871.46967,[M+FA]-,20.0,test,CC(=O)O[C@H]1[C@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]([C@@]6(C)CC[C@@H](C(C)(C)O)O6)[C@@H](O)C[C@@]3(C)[C@@H]5C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]4C2(C)C)OC[C@@H](O)[C@@H]1O +556435,CC(=O)O[C@H]1[C@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]([C@@]6(C)CC[C@@H](C(C)(C)O)O6)[C@@H](O)C[C@@]3(C)[C@@H]5C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]4C2(C)C)OC[C@@H](O)[C@@H]1O,871.46967,[M+FA]-,30.0,test,CC(=O)O[C@H]1[C@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]([C@@]6(C)CC[C@@H](C(C)(C)O)O6)[C@@H](O)C[C@@]3(C)[C@@H]5C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]4C2(C)C)OC[C@@H](O)[C@@H]1O +556436,CC(=O)O[C@H]1[C@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]([C@@]6(C)CC[C@@H](C(C)(C)O)O6)[C@@H](O)C[C@@]3(C)[C@@H]5C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]4C2(C)C)OC[C@@H](O)[C@@H]1O,871.46967,[M+FA]-,20.0,test,CC(=O)O[C@H]1[C@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]([C@@]6(C)CC[C@@H](C(C)(C)O)O6)[C@@H](O)C[C@@]3(C)[C@@H]5C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]4C2(C)C)OC[C@@H](O)[C@@H]1O +556437,CC(=O)O[C@@H]1[C@@H](O)[C@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]([C@@]6(C)CC[C@@H](C(C)(C)O)O6)[C@@H](O)C[C@@]3(C)[C@@H]5C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]4C2(C)C)OC[C@H]1O,827.47875,[M+H]+,20.0,test,CC(=O)O[C@@H]1[C@@H](O)[C@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]([C@@]6(C)CC[C@@H](C(C)(C)O)O6)[C@@H](O)C[C@@]3(C)[C@@H]5C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]4C2(C)C)OC[C@H]1O +556438,CC(=O)O[C@@H]1[C@@H](O)[C@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]([C@@]6(C)CC[C@@H](C(C)(C)O)O6)[C@@H](O)C[C@@]3(C)[C@@H]5C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]4C2(C)C)OC[C@H]1O,827.47875,[M+H]+,20.0,test,CC(=O)O[C@@H]1[C@@H](O)[C@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]([C@@]6(C)CC[C@@H](C(C)(C)O)O6)[C@@H](O)C[C@@]3(C)[C@@H]5C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]4C2(C)C)OC[C@H]1O +556439,CC(=O)O[C@@H]1[C@@H](O)[C@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]([C@@]6(C)CC[C@@H](C(C)(C)O)O6)[C@@H](O)C[C@@]3(C)[C@@H]5C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]4C2(C)C)OC[C@H]1O,827.47875,[M+H]+,60.0,test,CC(=O)O[C@@H]1[C@@H](O)[C@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]([C@@]6(C)CC[C@@H](C(C)(C)O)O6)[C@@H](O)C[C@@]3(C)[C@@H]5C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]4C2(C)C)OC[C@H]1O +556440,CC(=O)O[C@@H]1[C@@H](O)[C@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]([C@@]6(C)CC[C@@H](C(C)(C)O)O6)[C@@H](O)C[C@@]3(C)[C@@H]5C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]4C2(C)C)OC[C@H]1O,827.47875,[M+H]+,15.0,test,CC(=O)O[C@@H]1[C@@H](O)[C@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]([C@@]6(C)CC[C@@H](C(C)(C)O)O6)[C@@H](O)C[C@@]3(C)[C@@H]5C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]4C2(C)C)OC[C@H]1O +556441,CC(=O)O[C@@H]1[C@@H](O)[C@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]([C@@]6(C)CC[C@@H](C(C)(C)O)O6)[C@@H](O)C[C@@]3(C)[C@@H]5C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]4C2(C)C)OC[C@H]1O,827.47875,[M+H]+,20.0,test,CC(=O)O[C@@H]1[C@@H](O)[C@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]([C@@]6(C)CC[C@@H](C(C)(C)O)O6)[C@@H](O)C[C@@]3(C)[C@@H]5C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]4C2(C)C)OC[C@H]1O +556442,CC(=O)O[C@@H]1[C@@H](O)[C@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]([C@@]6(C)CC[C@@H](C(C)(C)O)O6)[C@@H](O)C[C@@]3(C)[C@@H]5C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]4C2(C)C)OC[C@H]1O,827.47875,[M+H]+,60.0,test,CC(=O)O[C@@H]1[C@@H](O)[C@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]([C@@]6(C)CC[C@@H](C(C)(C)O)O6)[C@@H](O)C[C@@]3(C)[C@@H]5C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]4C2(C)C)OC[C@H]1O +556443,CC(=O)O[C@@H]1[C@@H](O)[C@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]([C@@]6(C)CC[C@@H](C(C)(C)O)O6)[C@@H](O)C[C@@]3(C)[C@@H]5C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]4C2(C)C)OC[C@H]1O,827.47875,[M+H]+,15.0,test,CC(=O)O[C@@H]1[C@@H](O)[C@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]([C@@]6(C)CC[C@@H](C(C)(C)O)O6)[C@@H](O)C[C@@]3(C)[C@@H]5C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]4C2(C)C)OC[C@H]1O +556444,CC(=O)O[C@@H]1[C@@H](O)[C@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]([C@@]6(C)CC[C@@H](C(C)(C)O)O6)[C@@H](O)C[C@@]3(C)[C@@H]5C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]4C2(C)C)OC[C@H]1O,827.47875,[M+H]+,20.0,test,CC(=O)O[C@@H]1[C@@H](O)[C@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]([C@@]6(C)CC[C@@H](C(C)(C)O)O6)[C@@H](O)C[C@@]3(C)[C@@H]5C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]4C2(C)C)OC[C@H]1O +556445,CC(=O)O[C@H]1[C@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]([C@@]6(C)CC[C@@H](C(C)(C)O)O6)[C@@H](O)C[C@@]3(C)[C@@H]5C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]4C2(C)C)OC[C@@H](O)[C@@H]1O,827.47875,[M+H]+,20.0,test,CC(=O)O[C@H]1[C@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]([C@@]6(C)CC[C@@H](C(C)(C)O)O6)[C@@H](O)C[C@@]3(C)[C@@H]5C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]4C2(C)C)OC[C@@H](O)[C@@H]1O +556446,CC(=O)O[C@H]1[C@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]([C@@]6(C)CC[C@@H](C(C)(C)O)O6)[C@@H](O)C[C@@]3(C)[C@@H]5C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]4C2(C)C)OC[C@@H](O)[C@@H]1O,827.47875,[M+H]+,20.0,test,CC(=O)O[C@H]1[C@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]([C@@]6(C)CC[C@@H](C(C)(C)O)O6)[C@@H](O)C[C@@]3(C)[C@@H]5C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]4C2(C)C)OC[C@@H](O)[C@@H]1O +556447,CC(=O)O[C@H]1[C@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]([C@@]6(C)CC[C@@H](C(C)(C)O)O6)[C@@H](O)C[C@@]3(C)[C@@H]5C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]4C2(C)C)OC[C@@H](O)[C@@H]1O,827.47875,[M+H]+,60.0,test,CC(=O)O[C@H]1[C@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]([C@@]6(C)CC[C@@H](C(C)(C)O)O6)[C@@H](O)C[C@@]3(C)[C@@H]5C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]4C2(C)C)OC[C@@H](O)[C@@H]1O +556448,CC(=O)O[C@H]1[C@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]([C@@]6(C)CC[C@@H](C(C)(C)O)O6)[C@@H](O)C[C@@]3(C)[C@@H]5C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]4C2(C)C)OC[C@@H](O)[C@@H]1O,827.47875,[M+H]+,15.0,test,CC(=O)O[C@H]1[C@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]([C@@]6(C)CC[C@@H](C(C)(C)O)O6)[C@@H](O)C[C@@]3(C)[C@@H]5C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]4C2(C)C)OC[C@@H](O)[C@@H]1O +556449,CC(=O)O[C@H]1[C@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]([C@@]6(C)CC[C@@H](C(C)(C)O)O6)[C@@H](O)C[C@@]3(C)[C@@H]5C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]4C2(C)C)OC[C@@H](O)[C@@H]1O,827.47875,[M+H]+,20.0,test,CC(=O)O[C@H]1[C@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]([C@@]6(C)CC[C@@H](C(C)(C)O)O6)[C@@H](O)C[C@@]3(C)[C@@H]5C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]4C2(C)C)OC[C@@H](O)[C@@H]1O +556450,CC(=O)O[C@H]1[C@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]([C@@]6(C)CC[C@@H](C(C)(C)O)O6)[C@@H](O)C[C@@]3(C)[C@@H]5C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]4C2(C)C)OC[C@@H](O)[C@@H]1O,871.46967,[M+FA]-,20.0,test,CC(=O)O[C@H]1[C@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]([C@@]6(C)CC[C@@H](C(C)(C)O)O6)[C@@H](O)C[C@@]3(C)[C@@H]5C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]4C2(C)C)OC[C@@H](O)[C@@H]1O +556451,CC(=O)O[C@H]1[C@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]([C@@]6(C)CC[C@@H](C(C)(C)O)O6)[C@@H](O)C[C@@]3(C)[C@@H]5C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]4C2(C)C)OC[C@@H](O)[C@@H]1O,871.46967,[M+FA]-,20.0,test,CC(=O)O[C@H]1[C@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]([C@@]6(C)CC[C@@H](C(C)(C)O)O6)[C@@H](O)C[C@@]3(C)[C@@H]5C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]4C2(C)C)OC[C@@H](O)[C@@H]1O +556452,CC(=O)O[C@H]1[C@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]([C@@]6(C)CC[C@@H](C(C)(C)O)O6)[C@@H](O)C[C@@]3(C)[C@@H]5C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]4C2(C)C)OC[C@@H](O)[C@@H]1O,871.46967,[M+FA]-,60.0,test,CC(=O)O[C@H]1[C@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]([C@@]6(C)CC[C@@H](C(C)(C)O)O6)[C@@H](O)C[C@@]3(C)[C@@H]5C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]4C2(C)C)OC[C@@H](O)[C@@H]1O +556453,CC(=O)O[C@H]1[C@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]([C@@]6(C)CC[C@@H](C(C)(C)O)O6)[C@@H](O)C[C@@]3(C)[C@@H]5C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]4C2(C)C)OC[C@@H](O)[C@@H]1O,871.46967,[M+FA]-,30.0,test,CC(=O)O[C@H]1[C@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]([C@@]6(C)CC[C@@H](C(C)(C)O)O6)[C@@H](O)C[C@@]3(C)[C@@H]5C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]4C2(C)C)OC[C@@H](O)[C@@H]1O +556454,CC(=O)O[C@H]1[C@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]([C@@]6(C)CC[C@@H](C(C)(C)O)O6)[C@@H](O)C[C@@]3(C)[C@@H]5C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]4C2(C)C)OC[C@@H](O)[C@@H]1O,871.46967,[M+FA]-,20.0,test,CC(=O)O[C@H]1[C@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]([C@@]6(C)CC[C@@H](C(C)(C)O)O6)[C@@H](O)C[C@@]3(C)[C@@H]5C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]4C2(C)C)OC[C@@H](O)[C@@H]1O +556455,CC(=O)O[C@H]1[C@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]([C@@]6(C)CC[C@@H](C(C)(C)O)O6)[C@@H](O)C[C@@]3(C)[C@@H]5C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]4C2(C)C)OC[C@@H](O)[C@@H]1O,871.46967,[M+FA]-,30.0,test,CC(=O)O[C@H]1[C@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]([C@@]6(C)CC[C@@H](C(C)(C)O)O6)[C@@H](O)C[C@@]3(C)[C@@H]5C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]4C2(C)C)OC[C@@H](O)[C@@H]1O +556456,CC(=O)O[C@H]1[C@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]([C@@]6(C)CC[C@@H](C(C)(C)O)O6)[C@@H](O)C[C@@]3(C)[C@@H]5C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]4C2(C)C)OC[C@@H](O)[C@@H]1O,871.46967,[M+FA]-,20.0,test,CC(=O)O[C@H]1[C@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]([C@@]6(C)CC[C@@H](C(C)(C)O)O6)[C@@H](O)C[C@@]3(C)[C@@H]5C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]4C2(C)C)OC[C@@H](O)[C@@H]1O +556457,CC(=O)O[C@H]1[C@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]([C@@]6(C)CC[C@@H](C(C)(C)O)O6)[C@@H](O)C[C@@]3(C)[C@@H]5C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]4C2(C)C)OC[C@@H](O)[C@@H]1O,871.46967,[M+FA]-,60.0,test,CC(=O)O[C@H]1[C@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]([C@@]6(C)CC[C@@H](C(C)(C)O)O6)[C@@H](O)C[C@@]3(C)[C@@H]5C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]4C2(C)C)OC[C@@H](O)[C@@H]1O +556458,CC(=O)O[C@H]1[C@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]([C@@]6(C)CC[C@@H](C(C)(C)O)O6)[C@@H](O)C[C@@]3(C)[C@@H]5C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]4C2(C)C)OC[C@@H](O)[C@@H]1O,827.47875,[M+H]+,20.0,test,CC(=O)O[C@H]1[C@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]([C@@]6(C)CC[C@@H](C(C)(C)O)O6)[C@@H](O)C[C@@]3(C)[C@@H]5C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]4C2(C)C)OC[C@@H](O)[C@@H]1O +556459,CC(=O)O[C@H]1[C@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]([C@@]6(C)CC[C@@H](C(C)(C)O)O6)[C@@H](O)C[C@@]3(C)[C@@H]5C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]4C2(C)C)OC[C@@H](O)[C@@H]1O,827.47875,[M+H]+,20.0,test,CC(=O)O[C@H]1[C@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]([C@@]6(C)CC[C@@H](C(C)(C)O)O6)[C@@H](O)C[C@@]3(C)[C@@H]5C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]4C2(C)C)OC[C@@H](O)[C@@H]1O +556460,C/C=C(\C)C(=O)OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@H]3O[C@H](COC(=O)/C(C)=C/C)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](OC(=O)/C(C)=C/C)[C@H]3O)O[C@H](COC(=O)/C(C)=C/C)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,1039.38752,[M+FA]-,20.0,test,C/C=C(\C)C(=O)OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@H]3O[C@H](COC(=O)/C(C)=C/C)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](OC(=O)/C(C)=C/C)[C@H]3O)O[C@H](COC(=O)/C(C)=C/C)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O +556461,C/C=C(\C)C(=O)OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@H]3O[C@H](COC(=O)/C(C)=C/C)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](OC(=O)/C(C)=C/C)[C@H]3O)O[C@H](COC(=O)/C(C)=C/C)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,1039.38752,[M+FA]-,60.0,test,C/C=C(\C)C(=O)OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@H]3O[C@H](COC(=O)/C(C)=C/C)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](OC(=O)/C(C)=C/C)[C@H]3O)O[C@H](COC(=O)/C(C)=C/C)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O +556462,C/C=C(\C)C(=O)OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@H]3O[C@H](COC(=O)/C(C)=C/C)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](OC(=O)/C(C)=C/C)[C@H]3O)O[C@H](COC(=O)/C(C)=C/C)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,1039.38752,[M+FA]-,20.0,test,C/C=C(\C)C(=O)OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@H]3O[C@H](COC(=O)/C(C)=C/C)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](OC(=O)/C(C)=C/C)[C@H]3O)O[C@H](COC(=O)/C(C)=C/C)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O +556463,C/C=C(\C)C(=O)OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@H]3O[C@H](COC(=O)/C(C)=C/C)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](OC(=O)/C(C)=C/C)[C@H]3O)O[C@H](COC(=O)/C(C)=C/C)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,1012.42314,[M+NH4]+,20.0,test,C/C=C(\C)C(=O)OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@H]3O[C@H](COC(=O)/C(C)=C/C)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](OC(=O)/C(C)=C/C)[C@H]3O)O[C@H](COC(=O)/C(C)=C/C)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O +556464,C/C=C(\C)C(=O)OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@H]3O[C@H](COC(=O)/C(C)=C/C)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](OC(=O)/C(C)=C/C)[C@H]3O)O[C@H](COC(=O)/C(C)=C/C)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,1012.42314,[M+NH4]+,20.0,test,C/C=C(\C)C(=O)OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@H]3O[C@H](COC(=O)/C(C)=C/C)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](OC(=O)/C(C)=C/C)[C@H]3O)O[C@H](COC(=O)/C(C)=C/C)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O +556465,C/C=C(\C)C(=O)OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@H]3O[C@H](COC(=O)/C(C)=C/C)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](OC(=O)/C(C)=C/C)[C@H]3O)O[C@H](COC(=O)/C(C)=C/C)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,1012.42314,[M+NH4]+,60.0,test,C/C=C(\C)C(=O)OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@H]3O[C@H](COC(=O)/C(C)=C/C)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](OC(=O)/C(C)=C/C)[C@H]3O)O[C@H](COC(=O)/C(C)=C/C)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O +556466,C/C=C(\C)C(=O)OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@H]3O[C@H](COC(=O)/C(C)=C/C)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](OC(=O)/C(C)=C/C)[C@H]3O)O[C@H](COC(=O)/C(C)=C/C)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,1012.42314,[M+NH4]+,15.0,test,C/C=C(\C)C(=O)OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@H]3O[C@H](COC(=O)/C(C)=C/C)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](OC(=O)/C(C)=C/C)[C@H]3O)O[C@H](COC(=O)/C(C)=C/C)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O +556467,C/C=C(\C)C(=O)OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@H]3O[C@H](COC(=O)/C(C)=C/C)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](OC(=O)/C(C)=C/C)[C@H]3O)O[C@H](COC(=O)/C(C)=C/C)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,1012.42314,[M+NH4]+,20.0,test,C/C=C(\C)C(=O)OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@H]3O[C@H](COC(=O)/C(C)=C/C)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](OC(=O)/C(C)=C/C)[C@H]3O)O[C@H](COC(=O)/C(C)=C/C)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O +556468,C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,848.48018,[M+FA]-,20.0,test,C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC +556469,C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,848.48018,[M+FA]-,20.0,test,C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC +556470,C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,848.48018,[M+FA]-,60.0,test,C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC +556471,C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,848.48018,[M+FA]-,15.0,test,C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC +556472,C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,848.48018,[M+FA]-,20.0,test,C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC +556473,C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,848.48018,[M+FA]-,60.0,test,C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC +556474,C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,848.48018,[M+FA]-,15.0,test,C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC +556475,C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,848.48018,[M+FA]-,20.0,test,C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC +556476,C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,786.47869,[M+H-H2O]+,20.0,test,C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC +556477,C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,786.47869,[M+H-H2O]+,60.0,test,C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC +556478,C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,786.47869,[M+H-H2O]+,20.0,test,C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC +556479,C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,804.48925,[M+H]+,20.0,test,C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC +556480,C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,804.48925,[M+H]+,60.0,test,C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC +556481,C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,804.48925,[M+H]+,20.0,test,C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC +556482,C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,821.5158,[M+NH4]+,20.0,test,C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC +556483,C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,821.5158,[M+NH4]+,60.0,test,C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC +556484,C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,802.4747,[M-H]-,20.0,test,C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC +556485,C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,802.4747,[M-H]-,20.0,test,C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC +556486,C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,802.4747,[M-H]-,60.0,test,C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC +556487,C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,802.4747,[M-H]-,30.0,test,C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC +556488,C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,802.4747,[M-H]-,20.0,test,C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC +556489,C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,802.4747,[M-H]-,60.0,test,C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC +556490,C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,802.4747,[M-H]-,30.0,test,C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC +556491,C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,802.4747,[M-H]-,20.0,test,C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC +556492,C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,838.45138,[M+Cl]-,20.0,test,C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC +556493,C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,838.45138,[M+Cl]-,60.0,test,C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC +556494,C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,848.48018,[M+FA]-,20.0,test,C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC +556495,C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,848.48018,[M+FA]-,20.0,test,C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC +556496,C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,848.48018,[M+FA]-,60.0,test,C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC +556497,C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,848.48018,[M+FA]-,15.0,test,C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC +556498,C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,848.48018,[M+FA]-,20.0,test,C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC +556499,C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,848.48018,[M+FA]-,60.0,test,C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC +556500,C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,848.48018,[M+FA]-,15.0,test,C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC +556501,C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,848.48018,[M+FA]-,20.0,test,C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC +556502,C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,786.47869,[M+H-H2O]+,20.0,test,C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC +556503,C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,786.47869,[M+H-H2O]+,20.0,test,C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC +556504,C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,786.47869,[M+H-H2O]+,60.0,test,C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC +556505,C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,786.47869,[M+H-H2O]+,15.0,test,C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC +556506,C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,786.47869,[M+H-H2O]+,20.0,test,C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC +556507,C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,804.48925,[M+H]+,20.0,test,C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC +556508,C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,804.48925,[M+H]+,20.0,test,C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC +556509,C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,804.48925,[M+H]+,60.0,test,C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC +556510,C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,804.48925,[M+H]+,15.0,test,C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC +556511,C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,804.48925,[M+H]+,20.0,test,C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC +556512,C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,821.5158,[M+NH4]+,20.0,test,C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC +556513,C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,821.5158,[M+NH4]+,60.0,test,C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC +556514,C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,821.5158,[M+NH4]+,15.0,test,C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC +556515,C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,821.5158,[M+NH4]+,20.0,test,C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC +556516,CC(C)=CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CO,721.63407,[M+H]+,20.0,test,CC(C)=CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CO +556517,CC(C)=CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CO,721.63407,[M+H]+,20.0,test,CC(C)=CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CO +556518,CC(C)=CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CO,721.63407,[M+H]+,60.0,test,CC(C)=CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CO +556519,CC(C)=CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CO,721.63407,[M+H]+,15.0,test,CC(C)=CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CO +556520,CC(C)=CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CO,721.63407,[M+H]+,20.0,test,CC(C)=CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CO +556521,CC(C)=C(C)CC(OC1OC(CO)C(O)C(O)C1O)C(C)C1CCC2C3CC=C4CC(OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(O)C5O)CC(O)C4(C)C3CCC12C,961.50137,[M+FA]-,20.0,test,CC(C)=C(C)CC(OC1OC(CO)C(O)C(O)C1O)C(C)C1CCC2C3CC=C4CC(OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(O)C5O)CC(O)C4(C)C3CCC12C +556522,CC(C)=C(C)CC(OC1OC(CO)C(O)C(O)C1O)C(C)C1CCC2C3CC=C4CC(OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(O)C5O)CC(O)C4(C)C3CCC12C,961.50137,[M+FA]-,60.0,test,CC(C)=C(C)CC(OC1OC(CO)C(O)C(O)C1O)C(C)C1CCC2C3CC=C4CC(OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(O)C5O)CC(O)C4(C)C3CCC12C +556523,CC(C)=C(C)CC(OC1OC(CO)C(O)C(O)C1O)C(C)C1CCC2C3CC=C4CC(OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(O)C5O)CC(O)C4(C)C3CCC12C,961.50137,[M+FA]-,60.0,test,CC(C)=C(C)CC(OC1OC(CO)C(O)C(O)C1O)C(C)C1CCC2C3CC=C4CC(OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(O)C5O)CC(O)C4(C)C3CCC12C +556524,CC(C)=C(C)CC(OC1OC(CO)C(O)C(O)C1O)C(C)C1CCC2C3CC=C4CC(OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(O)C5O)CC(O)C4(C)C3CCC12C,917.51044,[M+H]+,20.0,test,CC(C)=C(C)CC(OC1OC(CO)C(O)C(O)C1O)C(C)C1CCC2C3CC=C4CC(OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(O)C5O)CC(O)C4(C)C3CCC12C +556525,CC(C)=C(C)CC(OC1OC(CO)C(O)C(O)C1O)C(C)C1CCC2C3CC=C4CC(OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(O)C5O)CC(O)C4(C)C3CCC12C,917.51044,[M+H]+,20.0,test,CC(C)=C(C)CC(OC1OC(CO)C(O)C(O)C1O)C(C)C1CCC2C3CC=C4CC(OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(O)C5O)CC(O)C4(C)C3CCC12C +556526,CC(C)=C(C)CC(OC1OC(CO)C(O)C(O)C1O)C(C)C1CCC2C3CC=C4CC(OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(O)C5O)CC(O)C4(C)C3CCC12C,917.51044,[M+H]+,60.0,test,CC(C)=C(C)CC(OC1OC(CO)C(O)C(O)C1O)C(C)C1CCC2C3CC=C4CC(OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(O)C5O)CC(O)C4(C)C3CCC12C +556527,CC(C)=C(C)CC(OC1OC(CO)C(O)C(O)C1O)C(C)C1CCC2C3CC=C4CC(OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(O)C5O)CC(O)C4(C)C3CCC12C,917.51044,[M+H]+,15.0,test,CC(C)=C(C)CC(OC1OC(CO)C(O)C(O)C1O)C(C)C1CCC2C3CC=C4CC(OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(O)C5O)CC(O)C4(C)C3CCC12C +556528,CC(C)=C(C)CC(OC1OC(CO)C(O)C(O)C1O)C(C)C1CCC2C3CC=C4CC(OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(O)C5O)CC(O)C4(C)C3CCC12C,917.51044,[M+H]+,20.0,test,CC(C)=C(C)CC(OC1OC(CO)C(O)C(O)C1O)C(C)C1CCC2C3CC=C4CC(OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(O)C5O)CC(O)C4(C)C3CCC12C +556529,CC(C)=C(C)CC(OC1OC(CO)C(O)C(O)C1O)C(C)C1CCC2C3CC=C4CC(OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(O)C5O)CC(O)C4(C)C3CCC12C,934.53699,[M+NH4]+,20.0,test,CC(C)=C(C)CC(OC1OC(CO)C(O)C(O)C1O)C(C)C1CCC2C3CC=C4CC(OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(O)C5O)CC(O)C4(C)C3CCC12C +556530,CC(C)=C(C)CC(OC1OC(CO)C(O)C(O)C1O)C(C)C1CCC2C3CC=C4CC(OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(O)C5O)CC(O)C4(C)C3CCC12C,934.53699,[M+NH4]+,20.0,test,CC(C)=C(C)CC(OC1OC(CO)C(O)C(O)C1O)C(C)C1CCC2C3CC=C4CC(OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(O)C5O)CC(O)C4(C)C3CCC12C +556531,CC(C)=C(C)CC(OC1OC(CO)C(O)C(O)C1O)C(C)C1CCC2C3CC=C4CC(OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(O)C5O)CC(O)C4(C)C3CCC12C,934.53699,[M+NH4]+,60.0,test,CC(C)=C(C)CC(OC1OC(CO)C(O)C(O)C1O)C(C)C1CCC2C3CC=C4CC(OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(O)C5O)CC(O)C4(C)C3CCC12C +556532,CC(C)=C(C)CC(OC1OC(CO)C(O)C(O)C1O)C(C)C1CCC2C3CC=C4CC(OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(O)C5O)CC(O)C4(C)C3CCC12C,934.53699,[M+NH4]+,15.0,test,CC(C)=C(C)CC(OC1OC(CO)C(O)C(O)C1O)C(C)C1CCC2C3CC=C4CC(OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(O)C5O)CC(O)C4(C)C3CCC12C +556533,CC(C)=C(C)CC(OC1OC(CO)C(O)C(O)C1O)C(C)C1CCC2C3CC=C4CC(OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(O)C5O)CC(O)C4(C)C3CCC12C,934.53699,[M+NH4]+,20.0,test,CC(C)=C(C)CC(OC1OC(CO)C(O)C(O)C1O)C(C)C1CCC2C3CC=C4CC(OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(O)C5O)CC(O)C4(C)C3CCC12C +556534,CC(C)=C(C)CC(OC1OC(CO)C(O)C(O)C1O)C(C)C1CCC2C3CC=C4CC(OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(O)C5O)CC(O)C4(C)C3CCC12C,934.53699,[M+NH4]+,60.0,test,CC(C)=C(C)CC(OC1OC(CO)C(O)C(O)C1O)C(C)C1CCC2C3CC=C4CC(OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(O)C5O)CC(O)C4(C)C3CCC12C +556535,CC(C)=C(C)CC(OC1OC(CO)C(O)C(O)C1O)C(C)C1CCC2C3CC=C4CC(OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(O)C5O)CC(O)C4(C)C3CCC12C,934.53699,[M+NH4]+,15.0,test,CC(C)=C(C)CC(OC1OC(CO)C(O)C(O)C1O)C(C)C1CCC2C3CC=C4CC(OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(O)C5O)CC(O)C4(C)C3CCC12C +556536,CC(C)=C(C)CC(OC1OC(CO)C(O)C(O)C1O)C(C)C1CCC2C3CC=C4CC(OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(O)C5O)CC(O)C4(C)C3CCC12C,934.53699,[M+NH4]+,20.0,test,CC(C)=C(C)CC(OC1OC(CO)C(O)C(O)C1O)C(C)C1CCC2C3CC=C4CC(OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(O)C5O)CC(O)C4(C)C3CCC12C +556537,CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C2=O)c2c(O)c(/C=N/N4CCN(C5CCCC5)CC4)c(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c(O)c2c(O)c3C,875.4448,[M-H]-,20.0,test,CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C +556538,CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C2=O)c2c(O)c(/C=N/N4CCN(C5CCCC5)CC4)c(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c(O)c2c(O)c3C,875.4448,[M-H]-,20.0,test,CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C +556539,CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C2=O)c2c(O)c(/C=N/N4CCN(C5CCCC5)CC4)c(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c(O)c2c(O)c3C,875.4448,[M-H]-,60.0,test,CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C +556540,CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C2=O)c2c(O)c(/C=N/N4CCN(C5CCCC5)CC4)c(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c(O)c2c(O)c3C,875.4448,[M-H]-,45.0,test,CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C +556541,CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C2=O)c2c(O)c(/C=N/N4CCN(C5CCCC5)CC4)c(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c(O)c2c(O)c3C,877.45935,[M+H]+,20.0,test,CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C +556542,CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C2=O)c2c(O)c(/C=N/N4CCN(C5CCCC5)CC4)c(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c(O)c2c(O)c3C,877.45935,[M+H]+,20.0,test,CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C +556543,CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C2=O)c2c(O)c(/C=N/N4CCN(C5CCCC5)CC4)c(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c(O)c2c(O)c3C,877.45935,[M+H]+,60.0,test,CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C +556544,CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C2=O)c2c(O)c(/C=N/N4CCN(C5CCCC5)CC4)c(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c(O)c2c(O)c3C,877.45935,[M+H]+,15.0,test,CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C +556545,CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C2=O)c2c(O)c(/C=N/N4CCN(C5CCCC5)CC4)c(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c(O)c2c(O)c3C,877.45935,[M+H]+,20.0,test,CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C +556546,CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C2=O)c2c(O)c(/C=N/N4CCN(C5CCCC5)CC4)c(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c(O)c2c(O)c3C,875.4448,[M-H]-,20.0,test,CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C +556547,CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C2=O)c2c(O)c(/C=N/N4CCN(C5CCCC5)CC4)c(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c(O)c2c(O)c3C,875.4448,[M-H]-,20.0,test,CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C +556548,CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C2=O)c2c(O)c(/C=N/N4CCN(C5CCCC5)CC4)c(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c(O)c2c(O)c3C,875.4448,[M-H]-,60.0,test,CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C +556549,CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C2=O)c2c(O)c(/C=N/N4CCN(C5CCCC5)CC4)c(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c(O)c2c(O)c3C,875.4448,[M-H]-,45.0,test,CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C +556550,CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C2=O)c2c(O)c(/C=N/N4CCN(C5CCCC5)CC4)c(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c(O)c2c(O)c3C,875.4448,[M-H]-,60.0,test,CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C +556551,CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C2=O)c2c(O)c(/C=N/N4CCN(C5CCCC5)CC4)c(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c(O)c2c(O)c3C,875.4448,[M-H]-,45.0,test,CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C +556552,CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C2=O)c2c(O)c(/C=N/N4CCN(C5CCCC5)CC4)c(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c(O)c2c(O)c3C,877.45935,[M+H]+,20.0,test,CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C +556553,CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C2=O)c2c(O)c(/C=N/N4CCN(C5CCCC5)CC4)c(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c(O)c2c(O)c3C,877.45935,[M+H]+,20.0,test,CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C +556554,CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C2=O)c2c(O)c(/C=N/N4CCN(C5CCCC5)CC4)c(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c(O)c2c(O)c3C,877.45935,[M+H]+,60.0,test,CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C +556555,CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C2=O)c2c(O)c(/C=N/N4CCN(C5CCCC5)CC4)c(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c(O)c2c(O)c3C,877.45935,[M+H]+,15.0,test,CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C +556556,CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C2=O)c2c(O)c(/C=N/N4CCN(C5CCCC5)CC4)c(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c(O)c2c(O)c3C,877.45935,[M+H]+,20.0,test,CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C +556557,CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C2=O)c2c(O)c(/C=N/N4CCN(C5CCCC5)CC4)c(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c(O)c2c(O)c3C,877.45935,[M+H]+,60.0,test,CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C +556558,CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C2=O)c2c(O)c(/C=N/N4CCN(C5CCCC5)CC4)c(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c(O)c2c(O)c3C,877.45935,[M+H]+,15.0,test,CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C +556559,CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C2=O)c2c(O)c(/C=N/N4CCN(C5CCCC5)CC4)c(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c(O)c2c(O)c3C,877.45935,[M+H]+,20.0,test,CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C +556560,CC(C)=C[C@H]1C[C@](C)(O)[C@@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](CO)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1,963.47257,[M+Cl]-,20.0,test,CC(C)=C[C@H]1C[C@](C)(O)[C@@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](CO)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1 +556561,CC(C)=C[C@H]1C[C@](C)(O)[C@@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](CO)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1,963.47257,[M+Cl]-,20.0,test,CC(C)=C[C@H]1C[C@](C)(O)[C@@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](CO)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1 +556562,CC(C)=C[C@H]1C[C@](C)(O)[C@@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](CO)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1,963.47257,[M+Cl]-,30.0,test,CC(C)=C[C@H]1C[C@](C)(O)[C@@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](CO)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1 +556563,CC(C)=C[C@H]1C[C@](C)(O)[C@@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](CO)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1,973.50137,[M+FA]-,20.0,test,CC(C)=C[C@H]1C[C@](C)(O)[C@@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](CO)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1 +556564,CC(C)=C[C@H]1C[C@](C)(O)[C@@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](CO)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1,973.50137,[M+FA]-,20.0,test,CC(C)=C[C@H]1C[C@](C)(O)[C@@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](CO)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1 +556565,CC(C)=C[C@H]1C[C@](C)(O)[C@@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](CO)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1,973.50137,[M+FA]-,60.0,test,CC(C)=C[C@H]1C[C@](C)(O)[C@@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](CO)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1 +556566,CC(C)=C[C@H]1C[C@](C)(O)[C@@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](CO)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1,973.50137,[M+FA]-,15.0,test,CC(C)=C[C@H]1C[C@](C)(O)[C@@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](CO)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1 +556567,CC(C)=C[C@H]1C[C@](C)(O)[C@@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](CO)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1,973.50137,[M+FA]-,20.0,test,CC(C)=C[C@H]1C[C@](C)(O)[C@@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](CO)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1 +556568,CC(C)=C[C@H]1C[C@](C)(O)[C@@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](CO)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1,973.50137,[M+FA]-,60.0,test,CC(C)=C[C@H]1C[C@](C)(O)[C@@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](CO)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1 +556569,CC(C)=C[C@H]1C[C@](C)(O)[C@@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](CO)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1,973.50137,[M+FA]-,15.0,test,CC(C)=C[C@H]1C[C@](C)(O)[C@@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](CO)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1 +556570,CC(C)=C[C@H]1C[C@](C)(O)[C@@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](CO)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1,973.50137,[M+FA]-,20.0,test,CC(C)=C[C@H]1C[C@](C)(O)[C@@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](CO)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1 +556571,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1,973.50137,[M+FA]-,20.0,test,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1 +556572,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1,973.50137,[M+FA]-,20.0,test,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1 +556573,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1,973.50137,[M+FA]-,60.0,test,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1 +556574,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1,973.50137,[M+FA]-,15.0,test,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1 +556575,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1,973.50137,[M+FA]-,20.0,test,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1 +556576,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1,973.50137,[M+FA]-,15.0,test,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1 +556577,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1,973.50137,[M+FA]-,20.0,test,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1 +556578,CC(C)=C[C@H]1C[C@](C)(O)[C@@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](CO)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1,929.51044,[M+H]+,20.0,test,CC(C)=C[C@H]1C[C@](C)(O)[C@@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](CO)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1 +556579,CC(C)=C[C@H]1C[C@](C)(O)[C@@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](CO)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1,929.51044,[M+H]+,20.0,test,CC(C)=C[C@H]1C[C@](C)(O)[C@@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](CO)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1 +556580,CC(C)=C[C@H]1C[C@](C)(O)[C@@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](CO)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1,929.51044,[M+H]+,60.0,test,CC(C)=C[C@H]1C[C@](C)(O)[C@@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](CO)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1 +556581,CC(C)=C[C@H]1C[C@](C)(O)[C@@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](CO)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1,929.51044,[M+H]+,15.0,test,CC(C)=C[C@H]1C[C@](C)(O)[C@@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](CO)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1 +556582,CC(C)=C[C@H]1C[C@](C)(O)[C@@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](CO)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1,929.51044,[M+H]+,20.0,test,CC(C)=C[C@H]1C[C@](C)(O)[C@@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](CO)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1 +556583,CC(C)=C[C@H]1C[C@](C)(O)[C@@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](CO)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1,929.51044,[M+H]+,60.0,test,CC(C)=C[C@H]1C[C@](C)(O)[C@@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](CO)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1 +556584,CC(C)=C[C@H]1C[C@](C)(O)[C@@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](CO)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1,929.51044,[M+H]+,15.0,test,CC(C)=C[C@H]1C[C@](C)(O)[C@@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](CO)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1 +556585,CC(C)=C[C@H]1C[C@](C)(O)[C@@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](CO)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1,929.51044,[M+H]+,20.0,test,CC(C)=C[C@H]1C[C@](C)(O)[C@@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](CO)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1 +556586,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1,929.51044,[M+H]+,20.0,test,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1 +556587,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1,929.51044,[M+H]+,20.0,test,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1 +556588,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1,929.51044,[M+H]+,60.0,test,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1 +556589,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1,929.51044,[M+H]+,15.0,test,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1 +556590,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1,929.51044,[M+H]+,20.0,test,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1 +556591,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1,946.53699,[M+NH4]+,20.0,test,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1 +556592,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1,946.53699,[M+NH4]+,20.0,test,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1 +556593,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1,946.53699,[M+NH4]+,60.0,test,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1 +556594,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1,946.53699,[M+NH4]+,15.0,test,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1 +556595,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1,946.53699,[M+NH4]+,20.0,test,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1 +556596,CC1(C)CCC2(C(=O)OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1O,973.50137,[M+FA]-,20.0,test,CC1(C)CCC2(C(=O)OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1O +556597,CC1(C)CCC2(C(=O)OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1O,973.50137,[M+FA]-,20.0,test,CC1(C)CCC2(C(=O)OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1O +556598,CC(C)=C[C@@H]1CO[C@]23C[C@]4(CO2)[C@H](CC[C@@H]2[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](CO)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]24C)[C@H]3[C@@]1(C)O,973.50137,[M+FA]-,20.0,test,CC(C)=C[C@@H]1CO[C@]23C[C@]4(CO2)[C@H](CC[C@@H]2[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](CO)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]24C)[C@H]3[C@@]1(C)O +556599,CC(C)=C[C@@H]1CO[C@]23C[C@]4(CO2)[C@H](CC[C@@H]2[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](CO)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]24C)[C@H]3[C@@]1(C)O,973.50137,[M+FA]-,60.0,test,CC(C)=C[C@@H]1CO[C@]23C[C@]4(CO2)[C@H](CC[C@@H]2[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](CO)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]24C)[C@H]3[C@@]1(C)O +556600,CC(C)=C[C@@H]1CO[C@]23C[C@]4(CO2)[C@H](CC[C@@H]2[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](CO)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]24C)[C@H]3[C@@]1(C)O,973.50137,[M+FA]-,60.0,test,CC(C)=C[C@@H]1CO[C@]23C[C@]4(CO2)[C@H](CC[C@@H]2[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](CO)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]24C)[C@H]3[C@@]1(C)O +556601,CC(C)=C[C@@H]1CO[C@]23C[C@]4(CO2)[C@H](CC[C@@H]2[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](CO)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]24C)[C@H]3[C@@]1(C)O,929.51044,[M+H]+,20.0,test,CC(C)=C[C@@H]1CO[C@]23C[C@]4(CO2)[C@H](CC[C@@H]2[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](CO)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]24C)[C@H]3[C@@]1(C)O +556602,CC(C)=C[C@@H]1CO[C@]23C[C@]4(CO2)[C@H](CC[C@@H]2[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](CO)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]24C)[C@H]3[C@@]1(C)O,929.51044,[M+H]+,20.0,test,CC(C)=C[C@@H]1CO[C@]23C[C@]4(CO2)[C@H](CC[C@@H]2[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](CO)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]24C)[C@H]3[C@@]1(C)O +556603,CC(C)=C[C@@H]1CO[C@]23C[C@]4(CO2)[C@H](CC[C@@H]2[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](CO)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]24C)[C@H]3[C@@]1(C)O,929.51044,[M+H]+,60.0,test,CC(C)=C[C@@H]1CO[C@]23C[C@]4(CO2)[C@H](CC[C@@H]2[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](CO)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]24C)[C@H]3[C@@]1(C)O +556604,CC(C)=C[C@@H]1CO[C@]23C[C@]4(CO2)[C@H](CC[C@@H]2[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](CO)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]24C)[C@H]3[C@@]1(C)O,929.51044,[M+H]+,15.0,test,CC(C)=C[C@@H]1CO[C@]23C[C@]4(CO2)[C@H](CC[C@@H]2[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](CO)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]24C)[C@H]3[C@@]1(C)O +556605,CC(C)=C[C@@H]1CO[C@]23C[C@]4(CO2)[C@H](CC[C@@H]2[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](CO)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]24C)[C@H]3[C@@]1(C)O,929.51044,[M+H]+,20.0,test,CC(C)=C[C@@H]1CO[C@]23C[C@]4(CO2)[C@H](CC[C@@H]2[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](CO)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]24C)[C@H]3[C@@]1(C)O +556606,CC(C)=C[C@@H]1CO[C@]23C[C@]4(CO2)[C@H](CC[C@@H]2[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](CO)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]24C)[C@H]3[C@@]1(C)O,929.51044,[M+H]+,20.0,test,CC(C)=C[C@@H]1CO[C@]23C[C@]4(CO2)[C@H](CC[C@@H]2[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](CO)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]24C)[C@H]3[C@@]1(C)O +556607,CC(C)=C[C@@H]1CO[C@]23C[C@]4(CO2)[C@H](CC[C@@H]2[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](CO)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]24C)[C@H]3[C@@]1(C)O,929.51044,[M+H]+,15.0,test,CC(C)=C[C@@H]1CO[C@]23C[C@]4(CO2)[C@H](CC[C@@H]2[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](CO)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]24C)[C@H]3[C@@]1(C)O +556608,CC(C)=C[C@@H]1CO[C@]23C[C@]4(CO2)[C@H](CC[C@@H]2[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](CO)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]24C)[C@H]3[C@@]1(C)O,929.51044,[M+H]+,60.0,test,CC(C)=C[C@@H]1CO[C@]23C[C@]4(CO2)[C@H](CC[C@@H]2[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](CO)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]24C)[C@H]3[C@@]1(C)O +556609,Cc1c(C)c2c(s1)-n1c(C)nnc1[C@H](CC(=O)NCCCCCCCCCCNC(=O)C[C@@H]1N=C(c3ccc(Cl)cc3)c3c(sc(C)c3C)-n3c(C)nnc13)N=C2c1ccc(Cl)cc1,981.32317,[M+FA]-,20.0,test,Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCCCCCCCNC(=O)C[C@@H]1N=C(c3ccc(Cl)cc3)c3c(sc(C)c3C)-n3c(C)nnc31)c1nnc(C)n1-2 +556610,Cc1c(C)c2c(s1)-n1c(C)nnc1[C@H](CC(=O)NCCCCCCCCCCNC(=O)C[C@@H]1N=C(c3ccc(Cl)cc3)c3c(sc(C)c3C)-n3c(C)nnc13)N=C2c1ccc(Cl)cc1,981.32317,[M+FA]-,20.0,test,Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCCCCCCCNC(=O)C[C@@H]1N=C(c3ccc(Cl)cc3)c3c(sc(C)c3C)-n3c(C)nnc31)c1nnc(C)n1-2 +556611,Cc1c(C)c2c(s1)-n1c(C)nnc1[C@H](CC(=O)NCCCCCCCCCCNC(=O)C[C@@H]1N=C(c3ccc(Cl)cc3)c3c(sc(C)c3C)-n3c(C)nnc13)N=C2c1ccc(Cl)cc1,981.32317,[M+FA]-,60.0,test,Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCCCCCCCNC(=O)C[C@@H]1N=C(c3ccc(Cl)cc3)c3c(sc(C)c3C)-n3c(C)nnc31)c1nnc(C)n1-2 +556612,Cc1c(C)c2c(s1)-n1c(C)nnc1[C@H](CC(=O)NCCCCCCCCCCNC(=O)C[C@@H]1N=C(c3ccc(Cl)cc3)c3c(sc(C)c3C)-n3c(C)nnc13)N=C2c1ccc(Cl)cc1,981.32317,[M+FA]-,20.0,test,Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCCCCCCCNC(=O)C[C@@H]1N=C(c3ccc(Cl)cc3)c3c(sc(C)c3C)-n3c(C)nnc31)c1nnc(C)n1-2 +556613,Cc1c(C)c2c(s1)-n1c(C)nnc1[C@H](CC(=O)NCCCCCCCCCCNC(=O)C[C@@H]1N=C(c3ccc(Cl)cc3)c3c(sc(C)c3C)-n3c(C)nnc13)N=C2c1ccc(Cl)cc1,937.33224,[M+H]+,20.0,test,Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCCCCCCCNC(=O)C[C@@H]1N=C(c3ccc(Cl)cc3)c3c(sc(C)c3C)-n3c(C)nnc31)c1nnc(C)n1-2 +556614,Cc1c(C)c2c(s1)-n1c(C)nnc1[C@H](CC(=O)NCCCCCCCCCCNC(=O)C[C@@H]1N=C(c3ccc(Cl)cc3)c3c(sc(C)c3C)-n3c(C)nnc13)N=C2c1ccc(Cl)cc1,937.33224,[M+H]+,20.0,test,Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCCCCCCCNC(=O)C[C@@H]1N=C(c3ccc(Cl)cc3)c3c(sc(C)c3C)-n3c(C)nnc31)c1nnc(C)n1-2 +556615,Cc1c(C)c2c(s1)-n1c(C)nnc1[C@H](CC(=O)NCCCCCCCCCCNC(=O)C[C@@H]1N=C(c3ccc(Cl)cc3)c3c(sc(C)c3C)-n3c(C)nnc13)N=C2c1ccc(Cl)cc1,937.33224,[M+H]+,60.0,test,Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCCCCCCCNC(=O)C[C@@H]1N=C(c3ccc(Cl)cc3)c3c(sc(C)c3C)-n3c(C)nnc31)c1nnc(C)n1-2 +556616,Cc1c(C)c2c(s1)-n1c(C)nnc1[C@H](CC(=O)NCCCCCCCCCCNC(=O)C[C@@H]1N=C(c3ccc(Cl)cc3)c3c(sc(C)c3C)-n3c(C)nnc13)N=C2c1ccc(Cl)cc1,937.33224,[M+H]+,45.0,test,Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCCCCCCCNC(=O)C[C@@H]1N=C(c3ccc(Cl)cc3)c3c(sc(C)c3C)-n3c(C)nnc31)c1nnc(C)n1-2 +556617,CC(/C=C/C=C(\C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1OC(=O)/C=C/c1cc(O)c(O)cc1,987.35035,[M-H]-,20.0,test,CC(/C=C/C=C(\C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1OC(=O)/C=C/c1ccc(O)c(O)c1 +556618,CC(/C=C/C=C(\C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1OC(=O)/C=C/c1cc(O)c(O)cc1,987.35035,[M-H]-,20.0,test,CC(/C=C/C=C(\C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1OC(=O)/C=C/c1ccc(O)c(O)c1 +556619,CC(/C=C/C=C(\C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1OC(=O)/C=C/c1cc(O)c(O)cc1,987.35035,[M-H]-,60.0,test,CC(/C=C/C=C(\C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1OC(=O)/C=C/c1ccc(O)c(O)c1 +556620,CC(/C=C/C=C(\C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1OC(=O)/C=C/c1cc(O)c(O)cc1,987.35035,[M-H]-,30.0,test,CC(/C=C/C=C(\C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1OC(=O)/C=C/c1ccc(O)c(O)c1 +556621,CC(/C=C/C=C(\C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1OC(=O)/C=C/c1cc(O)c(O)cc1,989.3649,[M+H]+,20.0,test,CC(/C=C/C=C(\C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1OC(=O)/C=C/c1ccc(O)c(O)c1 +556622,CC(/C=C/C=C(\C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1OC(=O)/C=C/c1cc(O)c(O)cc1,989.3649,[M+H]+,20.0,test,CC(/C=C/C=C(\C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1OC(=O)/C=C/c1ccc(O)c(O)c1 +556623,CC(/C=C/C=C(\C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1OC(=O)/C=C/c1cc(O)c(O)cc1,989.3649,[M+H]+,60.0,test,CC(/C=C/C=C(\C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1OC(=O)/C=C/c1ccc(O)c(O)c1 +556624,CC(/C=C/C=C(\C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1OC(=O)/C=C/c1cc(O)c(O)cc1,989.3649,[M+H]+,15.0,test,CC(/C=C/C=C(\C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1OC(=O)/C=C/c1ccc(O)c(O)c1 +556625,CC(/C=C/C=C(\C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1OC(=O)/C=C/c1cc(O)c(O)cc1,989.3649,[M+H]+,20.0,test,CC(/C=C/C=C(\C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1OC(=O)/C=C/c1ccc(O)c(O)c1 +556626,CC(/C=C/C=C(\C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1OC(=O)/C=C/c1cc(O)c(O)cc1,989.3649,[M+H]+,60.0,test,CC(/C=C/C=C(\C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1OC(=O)/C=C/c1ccc(O)c(O)c1 +556627,CC(/C=C/C=C(\C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1OC(=O)/C=C/c1cc(O)c(O)cc1,989.3649,[M+H]+,15.0,test,CC(/C=C/C=C(\C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1OC(=O)/C=C/c1ccc(O)c(O)c1 +556628,CC(/C=C/C=C(\C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1OC(=O)/C=C/c1cc(O)c(O)cc1,989.3649,[M+H]+,20.0,test,CC(/C=C/C=C(\C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1OC(=O)/C=C/c1ccc(O)c(O)c1 +556629,CC[C@H](C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2,917.49041,[M+FA]-,20.0,test,CC[C@H](C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2 +556630,CC[C@H](C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2,917.49041,[M+FA]-,20.0,test,CC[C@H](C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2 +556631,CC[C@H](C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2,917.49041,[M+FA]-,60.0,test,CC[C@H](C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2 +556632,CC[C@H](C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2,917.49041,[M+FA]-,15.0,test,CC[C@H](C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2 +556633,CC[C@H](C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2,917.49041,[M+FA]-,20.0,test,CC[C@H](C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2 +556634,CC[C@H](C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2,917.49041,[M+FA]-,60.0,test,CC[C@H](C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2 +556635,CC[C@H](C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2,917.49041,[M+FA]-,15.0,test,CC[C@H](C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2 +556636,CC[C@H](C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2,917.49041,[M+FA]-,20.0,test,CC[C@H](C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2 +556637,CCC(C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2,917.49041,[M+FA]-,20.0,test,CCC(C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2 +556638,CCC(C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2,917.49041,[M+FA]-,20.0,test,CCC(C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2 +556639,CCC(C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2,917.49041,[M+FA]-,60.0,test,CCC(C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2 +556640,CCC(C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2,917.49041,[M+FA]-,15.0,test,CCC(C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2 +556641,CCC(C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2,917.49041,[M+FA]-,20.0,test,CCC(C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2 +556642,CCC(C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2,917.49041,[M+FA]-,60.0,test,CCC(C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2 +556643,CCC(C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2,917.49041,[M+FA]-,15.0,test,CCC(C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2 +556644,CCC(C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2,917.49041,[M+FA]-,20.0,test,CCC(C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2 +556645,CCC(C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2,890.52603,[M+NH4]+,20.0,test,CCC(C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2 +556646,CCC(C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2,890.52603,[M+NH4]+,20.0,test,CCC(C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2 +556647,CCC(C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2,890.52603,[M+NH4]+,60.0,test,CCC(C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2 +556648,CCC(C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2,890.52603,[M+NH4]+,15.0,test,CCC(C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2 +556649,CCC(C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2,890.52603,[M+NH4]+,20.0,test,CCC(C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2 +556650,CC[C@H](C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2,890.52603,[M+NH4]+,20.0,test,CC[C@H](C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2 +556651,CC[C@H](C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2,890.52603,[M+NH4]+,20.0,test,CC[C@H](C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2 +556652,CC[C@H](C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2,890.52603,[M+NH4]+,60.0,test,CC[C@H](C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2 +556653,CC[C@H](C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2,890.52603,[M+NH4]+,15.0,test,CC[C@H](C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2 +556654,CC[C@H](C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2,890.52603,[M+NH4]+,20.0,test,CC[C@H](C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2 +556655,CC1(C)CC2C3=CCC4[C@@]5(C)CC[C@H](OC6OCC(O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(C)(C)C5CC[C@@]4(C)[C@]3(C)C[C@H](O)[C@@]2(CO)[C@H](OC(=O)c2ccccc2)C1,917.49041,[M+FA]-,20.0,test,CC1(C)CC2C3=CCC4[C@@]5(C)CC[C@H](OC6OCC(O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(C)(C)C5CC[C@@]4(C)[C@]3(C)C[C@H](O)[C@@]2(CO)[C@H](OC(=O)c2ccccc2)C1 +556656,CC1(C)CC2C3=CCC4[C@@]5(C)CC[C@H](OC6OCC(O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(C)(C)C5CC[C@@]4(C)[C@]3(C)C[C@H](O)[C@@]2(CO)[C@H](OC(=O)c2ccccc2)C1,917.49041,[M+FA]-,20.0,test,CC1(C)CC2C3=CCC4[C@@]5(C)CC[C@H](OC6OCC(O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(C)(C)C5CC[C@@]4(C)[C@]3(C)C[C@H](O)[C@@]2(CO)[C@H](OC(=O)c2ccccc2)C1 +556657,CC1(C)CC2C3=CCC4[C@@]5(C)CC[C@H](OC6OCC(O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(C)(C)C5CC[C@@]4(C)[C@]3(C)C[C@H](O)[C@@]2(CO)[C@H](OC(=O)c2ccccc2)C1,917.49041,[M+FA]-,60.0,test,CC1(C)CC2C3=CCC4[C@@]5(C)CC[C@H](OC6OCC(O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(C)(C)C5CC[C@@]4(C)[C@]3(C)C[C@H](O)[C@@]2(CO)[C@H](OC(=O)c2ccccc2)C1 +556658,CC1(C)CC2C3=CCC4[C@@]5(C)CC[C@H](OC6OCC(O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(C)(C)C5CC[C@@]4(C)[C@]3(C)C[C@H](O)[C@@]2(CO)[C@H](OC(=O)c2ccccc2)C1,917.49041,[M+FA]-,30.0,test,CC1(C)CC2C3=CCC4[C@@]5(C)CC[C@H](OC6OCC(O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(C)(C)C5CC[C@@]4(C)[C@]3(C)C[C@H](O)[C@@]2(CO)[C@H](OC(=O)c2ccccc2)C1 +556659,CC1(C)CC2C3=CCC4[C@@]5(C)CC[C@H](OC6OCC(O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(C)(C)C5CC[C@@]4(C)[C@]3(C)C[C@H](O)[C@@]2(CO)[C@H](OC(=O)c2ccccc2)C1,917.49041,[M+FA]-,20.0,test,CC1(C)CC2C3=CCC4[C@@]5(C)CC[C@H](OC6OCC(O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(C)(C)C5CC[C@@]4(C)[C@]3(C)C[C@H](O)[C@@]2(CO)[C@H](OC(=O)c2ccccc2)C1 +556660,C[C@@H]1O[C@@H](OC2C(O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5C7CC(C)(C)CC(O)[C@]7(C)CC[C@]56C)C4(C)C)O[C@H](C(=O)O)[C@@H](O)[C@@H]3O)OC(CO)C(O)C2O)[C@H](O)[C@H](O)[C@H]1O,925.51662,[M-H]-,20.0,test,C[C@@H]1O[C@@H](OC2C(O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5C7CC(C)(C)CC(O)[C@]7(C)CC[C@]56C)C4(C)C)O[C@H](C(=O)O)[C@@H](O)[C@@H]3O)OC(CO)C(O)C2O)[C@H](O)[C@H](O)[C@H]1O +556661,C[C@@H]1O[C@@H](OC2C(O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5C7CC(C)(C)CC(O)[C@]7(C)CC[C@]56C)C4(C)C)O[C@H](C(=O)O)[C@@H](O)[C@@H]3O)OC(CO)C(O)C2O)[C@H](O)[C@H](O)[C@H]1O,925.51662,[M-H]-,20.0,test,C[C@@H]1O[C@@H](OC2C(O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5C7CC(C)(C)CC(O)[C@]7(C)CC[C@]56C)C4(C)C)O[C@H](C(=O)O)[C@@H](O)[C@@H]3O)OC(CO)C(O)C2O)[C@H](O)[C@H](O)[C@H]1O +556662,C[C@@H]1O[C@@H](OC2C(O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5C7CC(C)(C)CC(O)[C@]7(C)CC[C@]56C)C4(C)C)O[C@H](C(=O)O)[C@@H](O)[C@@H]3O)OC(CO)C(O)C2O)[C@H](O)[C@H](O)[C@H]1O,925.51662,[M-H]-,60.0,test,C[C@@H]1O[C@@H](OC2C(O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5C7CC(C)(C)CC(O)[C@]7(C)CC[C@]56C)C4(C)C)O[C@H](C(=O)O)[C@@H](O)[C@@H]3O)OC(CO)C(O)C2O)[C@H](O)[C@H](O)[C@H]1O +556663,C[C@@H]1O[C@@H](OC2C(O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5C7CC(C)(C)CC(O)[C@]7(C)CC[C@]56C)C4(C)C)O[C@H](C(=O)O)[C@@H](O)[C@@H]3O)OC(CO)C(O)C2O)[C@H](O)[C@H](O)[C@H]1O,925.51662,[M-H]-,45.0,test,C[C@@H]1O[C@@H](OC2C(O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5C7CC(C)(C)CC(O)[C@]7(C)CC[C@]56C)C4(C)C)O[C@H](C(=O)O)[C@@H](O)[C@@H]3O)OC(CO)C(O)C2O)[C@H](O)[C@H](O)[C@H]1O +556664,C[C@@H]1O[C@@H](OC2C(O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5C7CC(C)(C)CC(O)[C@]7(C)CC[C@]56C)C4(C)C)O[C@H](C(=O)O)[C@@H](O)[C@@H]3O)OC(CO)C(O)C2O)[C@H](O)[C@H](O)[C@H]1O,971.5221,[M+FA]-,20.0,test,C[C@@H]1O[C@@H](OC2C(O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5C7CC(C)(C)CC(O)[C@]7(C)CC[C@]56C)C4(C)C)O[C@H](C(=O)O)[C@@H](O)[C@@H]3O)OC(CO)C(O)C2O)[C@H](O)[C@H](O)[C@H]1O +556665,C[C@@H]1O[C@@H](OC2C(O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5C7CC(C)(C)CC(O)[C@]7(C)CC[C@]56C)C4(C)C)O[C@H](C(=O)O)[C@@H](O)[C@@H]3O)OC(CO)C(O)C2O)[C@H](O)[C@H](O)[C@H]1O,971.5221,[M+FA]-,60.0,test,C[C@@H]1O[C@@H](OC2C(O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5C7CC(C)(C)CC(O)[C@]7(C)CC[C@]56C)C4(C)C)O[C@H](C(=O)O)[C@@H](O)[C@@H]3O)OC(CO)C(O)C2O)[C@H](O)[C@H](O)[C@H]1O +556666,C[C@@H]1O[C@@H](OC2C(O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5C7CC(C)(C)CC(O)[C@]7(C)CC[C@]56C)C4(C)C)O[C@H](C(=O)O)[C@@H](O)[C@@H]3O)OC(CO)C(O)C2O)[C@H](O)[C@H](O)[C@H]1O,971.5221,[M+FA]-,60.0,test,C[C@@H]1O[C@@H](OC2C(O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5C7CC(C)(C)CC(O)[C@]7(C)CC[C@]56C)C4(C)C)O[C@H](C(=O)O)[C@@H](O)[C@@H]3O)OC(CO)C(O)C2O)[C@H](O)[C@H](O)[C@H]1O +556667,CC1OC(OC2C(OC3C(O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5[C@@H]7CC(C)(C)C[C@@H](O)[C@]7(C)CC[C@]56C)C4(C)C)OC(C(=O)O)C(O)C3O)OC(CO)C(O)C2O)C(O)C(O)C1O,925.51662,[M-H]-,20.0,test,CC1OC(OC2C(OC3C(O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5[C@@H]7CC(C)(C)C[C@@H](O)[C@]7(C)CC[C@]56C)C4(C)C)OC(C(=O)O)C(O)C3O)OC(CO)C(O)C2O)C(O)C(O)C1O +556668,CC1OC(OC2C(OC3C(O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5[C@@H]7CC(C)(C)C[C@@H](O)[C@]7(C)CC[C@]56C)C4(C)C)OC(C(=O)O)C(O)C3O)OC(CO)C(O)C2O)C(O)C(O)C1O,925.51662,[M-H]-,20.0,test,CC1OC(OC2C(OC3C(O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5[C@@H]7CC(C)(C)C[C@@H](O)[C@]7(C)CC[C@]56C)C4(C)C)OC(C(=O)O)C(O)C3O)OC(CO)C(O)C2O)C(O)C(O)C1O +556669,CC1OC(OC2C(OC3C(O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5[C@@H]7CC(C)(C)C[C@@H](O)[C@]7(C)CC[C@]56C)C4(C)C)OC(C(=O)O)C(O)C3O)OC(CO)C(O)C2O)C(O)C(O)C1O,925.51662,[M-H]-,60.0,test,CC1OC(OC2C(OC3C(O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5[C@@H]7CC(C)(C)C[C@@H](O)[C@]7(C)CC[C@]56C)C4(C)C)OC(C(=O)O)C(O)C3O)OC(CO)C(O)C2O)C(O)C(O)C1O +556670,CC1OC(OC2C(OC3C(O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5[C@@H]7CC(C)(C)C[C@@H](O)[C@]7(C)CC[C@]56C)C4(C)C)OC(C(=O)O)C(O)C3O)OC(CO)C(O)C2O)C(O)C(O)C1O,925.51662,[M-H]-,45.0,test,CC1OC(OC2C(OC3C(O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5[C@@H]7CC(C)(C)C[C@@H](O)[C@]7(C)CC[C@]56C)C4(C)C)OC(C(=O)O)C(O)C3O)OC(CO)C(O)C2O)C(O)C(O)C1O +556671,CC1OC(OC2C(OC3C(O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5[C@@H]7CC(C)(C)C[C@@H](O)[C@]7(C)CC[C@]56C)C4(C)C)OC(C(=O)O)C(O)C3O)OC(CO)C(O)C2O)C(O)C(O)C1O,925.51662,[M-H]-,60.0,test,CC1OC(OC2C(OC3C(O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5[C@@H]7CC(C)(C)C[C@@H](O)[C@]7(C)CC[C@]56C)C4(C)C)OC(C(=O)O)C(O)C3O)OC(CO)C(O)C2O)C(O)C(O)C1O +556672,CC1OC(OC2C(OC3C(O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5[C@@H]7CC(C)(C)C[C@@H](O)[C@]7(C)CC[C@]56C)C4(C)C)OC(C(=O)O)C(O)C3O)OC(CO)C(O)C2O)C(O)C(O)C1O,925.51662,[M-H]-,45.0,test,CC1OC(OC2C(OC3C(O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5[C@@H]7CC(C)(C)C[C@@H](O)[C@]7(C)CC[C@]56C)C4(C)C)OC(C(=O)O)C(O)C3O)OC(CO)C(O)C2O)C(O)C(O)C1O +556673,CC1OC(OC2C(OC3C(O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5[C@@H]7CC(C)(C)C[C@@H](O)[C@]7(C)CC[C@]56C)C4(C)C)OC(C(=O)O)C(O)C3O)OC(CO)C(O)C2O)C(O)C(O)C1O,971.5221,[M+FA]-,20.0,test,CC1OC(OC2C(OC3C(O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5[C@@H]7CC(C)(C)C[C@@H](O)[C@]7(C)CC[C@]56C)C4(C)C)OC(C(=O)O)C(O)C3O)OC(CO)C(O)C2O)C(O)C(O)C1O +556674,CC1OC(OC2C(OC3C(O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5[C@@H]7CC(C)(C)C[C@@H](O)[C@]7(C)CC[C@]56C)C4(C)C)OC(C(=O)O)C(O)C3O)OC(CO)C(O)C2O)C(O)C(O)C1O,971.5221,[M+FA]-,60.0,test,CC1OC(OC2C(OC3C(O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5[C@@H]7CC(C)(C)C[C@@H](O)[C@]7(C)CC[C@]56C)C4(C)C)OC(C(=O)O)C(O)C3O)OC(CO)C(O)C2O)C(O)C(O)C1O +556675,CC1OC(OC2C(OC3C(O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5[C@@H]7CC(C)(C)C[C@@H](O)[C@]7(C)CC[C@]56C)C4(C)C)OC(C(=O)O)C(O)C3O)OC(CO)C(O)C2O)C(O)C(O)C1O,971.5221,[M+FA]-,60.0,test,CC1OC(OC2C(OC3C(O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5[C@@H]7CC(C)(C)C[C@@H](O)[C@]7(C)CC[C@]56C)C4(C)C)OC(C(=O)O)C(O)C3O)OC(CO)C(O)C2O)C(O)C(O)C1O +556676,C[C@@H]1O[C@@H](OC2C(O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5C7CC(C)(C)CC(O)[C@]7(C)CC[C@]56C)C4(C)C)O[C@H](C(=O)O)[C@@H](O)[C@@H]3O)OC(CO)C(O)C2O)[C@H](O)[C@H](O)[C@H]1O,944.55772,[M+NH4]+,20.0,test,C[C@@H]1O[C@@H](OC2C(O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5C7CC(C)(C)CC(O)[C@]7(C)CC[C@]56C)C4(C)C)O[C@H](C(=O)O)[C@@H](O)[C@@H]3O)OC(CO)C(O)C2O)[C@H](O)[C@H](O)[C@H]1O +556677,C[C@@H]1O[C@@H](OC2C(O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5C7CC(C)(C)CC(O)[C@]7(C)CC[C@]56C)C4(C)C)O[C@H](C(=O)O)[C@@H](O)[C@@H]3O)OC(CO)C(O)C2O)[C@H](O)[C@H](O)[C@H]1O,944.55772,[M+NH4]+,20.0,test,C[C@@H]1O[C@@H](OC2C(O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5C7CC(C)(C)CC(O)[C@]7(C)CC[C@]56C)C4(C)C)O[C@H](C(=O)O)[C@@H](O)[C@@H]3O)OC(CO)C(O)C2O)[C@H](O)[C@H](O)[C@H]1O +556678,C[C@@H]1O[C@@H](OC2C(O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5C7CC(C)(C)CC(O)[C@]7(C)CC[C@]56C)C4(C)C)O[C@H](C(=O)O)[C@@H](O)[C@@H]3O)OC(CO)C(O)C2O)[C@H](O)[C@H](O)[C@H]1O,944.55772,[M+NH4]+,60.0,test,C[C@@H]1O[C@@H](OC2C(O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5C7CC(C)(C)CC(O)[C@]7(C)CC[C@]56C)C4(C)C)O[C@H](C(=O)O)[C@@H](O)[C@@H]3O)OC(CO)C(O)C2O)[C@H](O)[C@H](O)[C@H]1O +556679,C[C@@H]1O[C@@H](OC2C(O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5C7CC(C)(C)CC(O)[C@]7(C)CC[C@]56C)C4(C)C)O[C@H](C(=O)O)[C@@H](O)[C@@H]3O)OC(CO)C(O)C2O)[C@H](O)[C@H](O)[C@H]1O,944.55772,[M+NH4]+,15.0,test,C[C@@H]1O[C@@H](OC2C(O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5C7CC(C)(C)CC(O)[C@]7(C)CC[C@]56C)C4(C)C)O[C@H](C(=O)O)[C@@H](O)[C@@H]3O)OC(CO)C(O)C2O)[C@H](O)[C@H](O)[C@H]1O +556680,C[C@@H]1O[C@@H](OC2C(O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5C7CC(C)(C)CC(O)[C@]7(C)CC[C@]56C)C4(C)C)O[C@H](C(=O)O)[C@@H](O)[C@@H]3O)OC(CO)C(O)C2O)[C@H](O)[C@H](O)[C@H]1O,944.55772,[M+NH4]+,20.0,test,C[C@@H]1O[C@@H](OC2C(O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5C7CC(C)(C)CC(O)[C@]7(C)CC[C@]56C)C4(C)C)O[C@H](C(=O)O)[C@@H](O)[C@@H]3O)OC(CO)C(O)C2O)[C@H](O)[C@H](O)[C@H]1O +556681,C[C@@H]1O[C@@H](OC2C(O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5C7CC(C)(C)CC(O)[C@]7(C)CC[C@]56C)C4(C)C)O[C@H](C(=O)O)[C@@H](O)[C@@H]3O)OC(CO)C(O)C2O)[C@H](O)[C@H](O)[C@H]1O,944.55772,[M+NH4]+,60.0,test,C[C@@H]1O[C@@H](OC2C(O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5C7CC(C)(C)CC(O)[C@]7(C)CC[C@]56C)C4(C)C)O[C@H](C(=O)O)[C@@H](O)[C@@H]3O)OC(CO)C(O)C2O)[C@H](O)[C@H](O)[C@H]1O +556682,C[C@@H]1O[C@@H](OC2C(O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5C7CC(C)(C)CC(O)[C@]7(C)CC[C@]56C)C4(C)C)O[C@H](C(=O)O)[C@@H](O)[C@@H]3O)OC(CO)C(O)C2O)[C@H](O)[C@H](O)[C@H]1O,944.55772,[M+NH4]+,15.0,test,C[C@@H]1O[C@@H](OC2C(O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5C7CC(C)(C)CC(O)[C@]7(C)CC[C@]56C)C4(C)C)O[C@H](C(=O)O)[C@@H](O)[C@@H]3O)OC(CO)C(O)C2O)[C@H](O)[C@H](O)[C@H]1O +556683,C[C@@H]1O[C@@H](OC2C(O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5C7CC(C)(C)CC(O)[C@]7(C)CC[C@]56C)C4(C)C)O[C@H](C(=O)O)[C@@H](O)[C@@H]3O)OC(CO)C(O)C2O)[C@H](O)[C@H](O)[C@H]1O,944.55772,[M+NH4]+,20.0,test,C[C@@H]1O[C@@H](OC2C(O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5C7CC(C)(C)CC(O)[C@]7(C)CC[C@]56C)C4(C)C)O[C@H](C(=O)O)[C@@H](O)[C@@H]3O)OC(CO)C(O)C2O)[C@H](O)[C@H](O)[C@H]1O +556684,CC1OC(OC2CCC3(C)C(CCC4(C)C3C=CC35OCC6(CCC(C)(C)CC63)CCC45C)C2(C)CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1OC1OC(CO)C(O)C(O)C1O,927.53118,[M+H]+,20.0,test,CC1OC(OC2CCC3(C)C(CCC4(C)C3C=CC35OCC6(CCC(C)(C)CC63)CCC45C)C2(C)CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1OC1OC(CO)C(O)C(O)C1O +556685,CC1OC(OC2CCC3(C)C(CCC4(C)C3C=CC35OCC6(CCC(C)(C)CC63)CCC45C)C2(C)CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1OC1OC(CO)C(O)C(O)C1O,927.53118,[M+H]+,20.0,test,CC1OC(OC2CCC3(C)C(CCC4(C)C3C=CC35OCC6(CCC(C)(C)CC63)CCC45C)C2(C)CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1OC1OC(CO)C(O)C(O)C1O +556686,CC1OC(OC2CCC3(C)C(CCC4(C)C3C=CC35OCC6(CCC(C)(C)CC63)CCC45C)C2(C)CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1OC1OC(CO)C(O)C(O)C1O,927.53118,[M+H]+,60.0,test,CC1OC(OC2CCC3(C)C(CCC4(C)C3C=CC35OCC6(CCC(C)(C)CC63)CCC45C)C2(C)CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1OC1OC(CO)C(O)C(O)C1O +556687,CC1OC(OC2CCC3(C)C(CCC4(C)C3C=CC35OCC6(CCC(C)(C)CC63)CCC45C)C2(C)CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1OC1OC(CO)C(O)C(O)C1O,927.53118,[M+H]+,15.0,test,CC1OC(OC2CCC3(C)C(CCC4(C)C3C=CC35OCC6(CCC(C)(C)CC63)CCC45C)C2(C)CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1OC1OC(CO)C(O)C(O)C1O +556688,CC1OC(OC2CCC3(C)C(CCC4(C)C3C=CC35OCC6(CCC(C)(C)CC63)CCC45C)C2(C)CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1OC1OC(CO)C(O)C(O)C1O,927.53118,[M+H]+,20.0,test,CC1OC(OC2CCC3(C)C(CCC4(C)C3C=CC35OCC6(CCC(C)(C)CC63)CCC45C)C2(C)CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1OC1OC(CO)C(O)C(O)C1O +556689,CC1OC(OC2CCC3(C)C(CCC4(C)C3C=CC35OCC6(CCC(C)(C)CC63)CCC45C)C2(C)CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1OC1OC(CO)C(O)C(O)C1O,927.53118,[M+H]+,60.0,test,CC1OC(OC2CCC3(C)C(CCC4(C)C3C=CC35OCC6(CCC(C)(C)CC63)CCC45C)C2(C)CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1OC1OC(CO)C(O)C(O)C1O +556690,CC1OC(OC2CCC3(C)C(CCC4(C)C3C=CC35OCC6(CCC(C)(C)CC63)CCC45C)C2(C)CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1OC1OC(CO)C(O)C(O)C1O,927.53118,[M+H]+,15.0,test,CC1OC(OC2CCC3(C)C(CCC4(C)C3C=CC35OCC6(CCC(C)(C)CC63)CCC45C)C2(C)CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1OC1OC(CO)C(O)C(O)C1O +556691,CC1OC(OC2CCC3(C)C(CCC4(C)C3C=CC35OCC6(CCC(C)(C)CC63)CCC45C)C2(C)CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1OC1OC(CO)C(O)C(O)C1O,927.53118,[M+H]+,20.0,test,CC1OC(OC2CCC3(C)C(CCC4(C)C3C=CC35OCC6(CCC(C)(C)CC63)CCC45C)C2(C)CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1OC1OC(CO)C(O)C(O)C1O +556692,CC1OC(OC2C(OC3C(O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5[C@@H]7CC(C)(C)C[C@@H](O)[C@]7(C)CC[C@]56C)C4(C)C)OC(C(=O)O)C(O)C3O)OC(CO)C(O)C2O)C(O)C(O)C1O,944.55772,[M+NH4]+,20.0,test,CC1OC(OC2C(OC3C(O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5[C@@H]7CC(C)(C)C[C@@H](O)[C@]7(C)CC[C@]56C)C4(C)C)OC(C(=O)O)C(O)C3O)OC(CO)C(O)C2O)C(O)C(O)C1O +556693,CC1OC(OC2C(OC3C(O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5[C@@H]7CC(C)(C)C[C@@H](O)[C@]7(C)CC[C@]56C)C4(C)C)OC(C(=O)O)C(O)C3O)OC(CO)C(O)C2O)C(O)C(O)C1O,944.55772,[M+NH4]+,20.0,test,CC1OC(OC2C(OC3C(O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5[C@@H]7CC(C)(C)C[C@@H](O)[C@]7(C)CC[C@]56C)C4(C)C)OC(C(=O)O)C(O)C3O)OC(CO)C(O)C2O)C(O)C(O)C1O +556694,CC1OC(OC2C(OC3C(O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5[C@@H]7CC(C)(C)C[C@@H](O)[C@]7(C)CC[C@]56C)C4(C)C)OC(C(=O)O)C(O)C3O)OC(CO)C(O)C2O)C(O)C(O)C1O,944.55772,[M+NH4]+,60.0,test,CC1OC(OC2C(OC3C(O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5[C@@H]7CC(C)(C)C[C@@H](O)[C@]7(C)CC[C@]56C)C4(C)C)OC(C(=O)O)C(O)C3O)OC(CO)C(O)C2O)C(O)C(O)C1O +556695,CC1OC(OC2C(OC3C(O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5[C@@H]7CC(C)(C)C[C@@H](O)[C@]7(C)CC[C@]56C)C4(C)C)OC(C(=O)O)C(O)C3O)OC(CO)C(O)C2O)C(O)C(O)C1O,944.55772,[M+NH4]+,15.0,test,CC1OC(OC2C(OC3C(O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5[C@@H]7CC(C)(C)C[C@@H](O)[C@]7(C)CC[C@]56C)C4(C)C)OC(C(=O)O)C(O)C3O)OC(CO)C(O)C2O)C(O)C(O)C1O +556696,CC1OC(OC2C(OC3C(O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5[C@@H]7CC(C)(C)C[C@@H](O)[C@]7(C)CC[C@]56C)C4(C)C)OC(C(=O)O)C(O)C3O)OC(CO)C(O)C2O)C(O)C(O)C1O,944.55772,[M+NH4]+,20.0,test,CC1OC(OC2C(OC3C(O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5[C@@H]7CC(C)(C)C[C@@H](O)[C@]7(C)CC[C@]56C)C4(C)C)OC(C(=O)O)C(O)C3O)OC(CO)C(O)C2O)C(O)C(O)C1O +556697,CC1OC(OC2C(OC3C(O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5[C@@H]7CC(C)(C)C[C@@H](O)[C@]7(C)CC[C@]56C)C4(C)C)OC(C(=O)O)C(O)C3O)OC(CO)C(O)C2O)C(O)C(O)C1O,944.55772,[M+NH4]+,60.0,test,CC1OC(OC2C(OC3C(O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5[C@@H]7CC(C)(C)C[C@@H](O)[C@]7(C)CC[C@]56C)C4(C)C)OC(C(=O)O)C(O)C3O)OC(CO)C(O)C2O)C(O)C(O)C1O +556698,CC1OC(OC2C(OC3C(O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5[C@@H]7CC(C)(C)C[C@@H](O)[C@]7(C)CC[C@]56C)C4(C)C)OC(C(=O)O)C(O)C3O)OC(CO)C(O)C2O)C(O)C(O)C1O,944.55772,[M+NH4]+,15.0,test,CC1OC(OC2C(OC3C(O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5[C@@H]7CC(C)(C)C[C@@H](O)[C@]7(C)CC[C@]56C)C4(C)C)OC(C(=O)O)C(O)C3O)OC(CO)C(O)C2O)C(O)C(O)C1O +556699,CC1OC(OC2C(OC3C(O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5[C@@H]7CC(C)(C)C[C@@H](O)[C@]7(C)CC[C@]56C)C4(C)C)OC(C(=O)O)C(O)C3O)OC(CO)C(O)C2O)C(O)C(O)C1O,944.55772,[M+NH4]+,20.0,test,CC1OC(OC2C(OC3C(O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5[C@@H]7CC(C)(C)C[C@@H](O)[C@]7(C)CC[C@]56C)C4(C)C)OC(C(=O)O)C(O)C3O)OC(CO)C(O)C2O)C(O)C(O)C1O +556700,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3CC[C@]4(C)[C@H]5C=C[C@]67OC[C@@]8(CCC(C)(C)C[C@H]86)[C@@H](O)C[C@@]7(C)[C@]5(C)CC[C@H]4C3(C)C)O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,971.5221,[M+FA]-,20.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3CC[C@]4(C)[C@H]5C=C[C@]67OC[C@@]8(CCC(C)(C)C[C@H]86)[C@@H](O)C[C@@]7(C)[C@]5(C)CC[C@H]4C3(C)C)O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O +556701,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3CC[C@]4(C)[C@H]5C=C[C@]67OC[C@@]8(CCC(C)(C)C[C@H]86)[C@@H](O)C[C@@]7(C)[C@]5(C)CC[C@H]4C3(C)C)O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,971.5221,[M+FA]-,20.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3CC[C@]4(C)[C@H]5C=C[C@]67OC[C@@]8(CCC(C)(C)C[C@H]86)[C@@H](O)C[C@@]7(C)[C@]5(C)CC[C@H]4C3(C)C)O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O +556702,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3CC[C@]4(C)[C@H]5C=C[C@]67OC[C@@]8(CCC(C)(C)C[C@H]86)[C@@H](O)C[C@@]7(C)[C@]5(C)CC[C@H]4C3(C)C)O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,971.5221,[M+FA]-,60.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3CC[C@]4(C)[C@H]5C=C[C@]67OC[C@@]8(CCC(C)(C)C[C@H]86)[C@@H](O)C[C@@]7(C)[C@]5(C)CC[C@H]4C3(C)C)O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O +556703,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3CC[C@]4(C)[C@H]5C=C[C@]67OC[C@@]8(CCC(C)(C)C[C@H]86)[C@@H](O)C[C@@]7(C)[C@]5(C)CC[C@H]4C3(C)C)O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,971.5221,[M+FA]-,30.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3CC[C@]4(C)[C@H]5C=C[C@]67OC[C@@]8(CCC(C)(C)C[C@H]86)[C@@H](O)C[C@@]7(C)[C@]5(C)CC[C@H]4C3(C)C)O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O +556704,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3CC[C@]4(C)[C@H]5C=C[C@]67OC[C@@]8(CCC(C)(C)C[C@H]86)[C@@H](O)C[C@@]7(C)[C@]5(C)CC[C@H]4C3(C)C)O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,891.51006,[M+H-2H2O]+,30.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3CC[C@]4(C)[C@H]5C=C[C@]67OC[C@@]8(CCC(C)(C)C[C@H]86)[C@@H](O)C[C@@]7(C)[C@]5(C)CC[C@H]4C3(C)C)O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O +556705,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3CC[C@]4(C)[C@H]5C=C[C@]67OC[C@@]8(CCC(C)(C)C[C@H]86)[C@@H](O)C[C@@]7(C)[C@]5(C)CC[C@H]4C3(C)C)O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,891.51006,[M+H-2H2O]+,30.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3CC[C@]4(C)[C@H]5C=C[C@]67OC[C@@]8(CCC(C)(C)C[C@H]86)[C@@H](O)C[C@@]7(C)[C@]5(C)CC[C@H]4C3(C)C)O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O +556706,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3CC[C@]4(C)[C@H]5C=C[C@]67OC[C@@]8(CCC(C)(C)C[C@H]86)[C@@H](O)C[C@@]7(C)[C@]5(C)CC[C@H]4C3(C)C)O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,891.51006,[M+H-2H2O]+,20.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3CC[C@]4(C)[C@H]5C=C[C@]67OC[C@@]8(CCC(C)(C)C[C@H]86)[C@@H](O)C[C@@]7(C)[C@]5(C)CC[C@H]4C3(C)C)O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O +556707,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3CC[C@]4(C)[C@H]5C=C[C@]67OC[C@@]8(CCC(C)(C)C[C@H]86)[C@@H](O)C[C@@]7(C)[C@]5(C)CC[C@H]4C3(C)C)O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,891.51006,[M+H-2H2O]+,60.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3CC[C@]4(C)[C@H]5C=C[C@]67OC[C@@]8(CCC(C)(C)C[C@H]86)[C@@H](O)C[C@@]7(C)[C@]5(C)CC[C@H]4C3(C)C)O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O +556708,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3CC[C@]4(C)[C@H]5C=C[C@]67OC[C@@]8(CCC(C)(C)C[C@H]86)[C@@H](O)C[C@@]7(C)[C@]5(C)CC[C@H]4C3(C)C)O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,891.51006,[M+H-2H2O]+,30.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3CC[C@]4(C)[C@H]5C=C[C@]67OC[C@@]8(CCC(C)(C)C[C@H]86)[C@@H](O)C[C@@]7(C)[C@]5(C)CC[C@H]4C3(C)C)O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O +556709,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3CC[C@]4(C)[C@H]5C=C[C@]67OC[C@@]8(CCC(C)(C)C[C@H]86)[C@@H](O)C[C@@]7(C)[C@]5(C)CC[C@H]4C3(C)C)O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,909.52062,[M+H-H2O]+,30.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3CC[C@]4(C)[C@H]5C=C[C@]67OC[C@@]8(CCC(C)(C)C[C@H]86)[C@@H](O)C[C@@]7(C)[C@]5(C)CC[C@H]4C3(C)C)O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O +556710,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3CC[C@]4(C)[C@H]5C=C[C@]67OC[C@@]8(CCC(C)(C)C[C@H]86)[C@@H](O)C[C@@]7(C)[C@]5(C)CC[C@H]4C3(C)C)O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,909.52062,[M+H-H2O]+,30.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3CC[C@]4(C)[C@H]5C=C[C@]67OC[C@@]8(CCC(C)(C)C[C@H]86)[C@@H](O)C[C@@]7(C)[C@]5(C)CC[C@H]4C3(C)C)O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O +556711,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3CC[C@]4(C)[C@H]5C=C[C@]67OC[C@@]8(CCC(C)(C)C[C@H]86)[C@@H](O)C[C@@]7(C)[C@]5(C)CC[C@H]4C3(C)C)O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,909.52062,[M+H-H2O]+,20.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3CC[C@]4(C)[C@H]5C=C[C@]67OC[C@@]8(CCC(C)(C)C[C@H]86)[C@@H](O)C[C@@]7(C)[C@]5(C)CC[C@H]4C3(C)C)O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O +556712,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3CC[C@]4(C)[C@H]5C=C[C@]67OC[C@@]8(CCC(C)(C)C[C@H]86)[C@@H](O)C[C@@]7(C)[C@]5(C)CC[C@H]4C3(C)C)O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,909.52062,[M+H-H2O]+,60.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3CC[C@]4(C)[C@H]5C=C[C@]67OC[C@@]8(CCC(C)(C)C[C@H]86)[C@@H](O)C[C@@]7(C)[C@]5(C)CC[C@H]4C3(C)C)O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O +556713,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3CC[C@]4(C)[C@H]5C=C[C@]67OC[C@@]8(CCC(C)(C)C[C@H]86)[C@@H](O)C[C@@]7(C)[C@]5(C)CC[C@H]4C3(C)C)O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,909.52062,[M+H-H2O]+,30.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3CC[C@]4(C)[C@H]5C=C[C@]67OC[C@@]8(CCC(C)(C)C[C@H]86)[C@@H](O)C[C@@]7(C)[C@]5(C)CC[C@H]4C3(C)C)O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O +556714,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3CC[C@]4(C)[C@H]5C=C[C@]67OC[C@@]8(CCC(C)(C)C[C@H]86)[C@@H](O)C[C@@]7(C)[C@]5(C)CC[C@H]4C3(C)C)O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,927.53118,[M+H]+,20.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3CC[C@]4(C)[C@H]5C=C[C@]67OC[C@@]8(CCC(C)(C)C[C@H]86)[C@@H](O)C[C@@]7(C)[C@]5(C)CC[C@H]4C3(C)C)O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O +556715,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3CC[C@]4(C)[C@H]5C=C[C@]67OC[C@@]8(CCC(C)(C)C[C@H]86)[C@@H](O)C[C@@]7(C)[C@]5(C)CC[C@H]4C3(C)C)O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,927.53118,[M+H]+,20.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3CC[C@]4(C)[C@H]5C=C[C@]67OC[C@@]8(CCC(C)(C)C[C@H]86)[C@@H](O)C[C@@]7(C)[C@]5(C)CC[C@H]4C3(C)C)O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O +556716,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3CC[C@]4(C)[C@H]5C=C[C@]67OC[C@@]8(CCC(C)(C)C[C@H]86)[C@@H](O)C[C@@]7(C)[C@]5(C)CC[C@H]4C3(C)C)O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,927.53118,[M+H]+,60.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3CC[C@]4(C)[C@H]5C=C[C@]67OC[C@@]8(CCC(C)(C)C[C@H]86)[C@@H](O)C[C@@]7(C)[C@]5(C)CC[C@H]4C3(C)C)O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O +556717,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3CC[C@]4(C)[C@H]5C=C[C@]67OC[C@@]8(CCC(C)(C)C[C@H]86)[C@@H](O)C[C@@]7(C)[C@]5(C)CC[C@H]4C3(C)C)O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,927.53118,[M+H]+,15.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3CC[C@]4(C)[C@H]5C=C[C@]67OC[C@@]8(CCC(C)(C)C[C@H]86)[C@@H](O)C[C@@]7(C)[C@]5(C)CC[C@H]4C3(C)C)O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O +556718,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3CC[C@]4(C)[C@H]5C=C[C@]67OC[C@@]8(CCC(C)(C)C[C@H]86)[C@@H](O)C[C@@]7(C)[C@]5(C)CC[C@H]4C3(C)C)O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,927.53118,[M+H]+,20.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3CC[C@]4(C)[C@H]5C=C[C@]67OC[C@@]8(CCC(C)(C)C[C@H]86)[C@@H](O)C[C@@]7(C)[C@]5(C)CC[C@H]4C3(C)C)O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O +556719,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3CC[C@]4(C)[C@H]5CC=C6[C@@H]7CC(C)(C)CC[C@]7(CO)[C@@H](O)C[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,963.50895,[M+Cl]-,45.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3CC[C@]4(C)[C@H]5CC=C6[C@@H]7CC(C)(C)CC[C@]7(CO)[C@@H](O)C[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O +556720,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3CC[C@]4(C)[C@H]5CC=C6[C@@H]7CC(C)(C)CC[C@]7(CO)[C@@H](O)C[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,963.50895,[M+Cl]-,45.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3CC[C@]4(C)[C@H]5CC=C6[C@@H]7CC(C)(C)CC[C@]7(CO)[C@@H](O)C[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O +556721,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3CC[C@]4(C)[C@H]5CC=C6[C@@H]7CC(C)(C)CC[C@]7(CO)[C@@H](O)C[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,973.53775,[M+FA]-,20.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3CC[C@]4(C)[C@H]5CC=C6[C@@H]7CC(C)(C)CC[C@]7(CO)[C@@H](O)C[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O +556722,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3CC[C@]4(C)[C@H]5CC=C6[C@@H]7CC(C)(C)CC[C@]7(CO)[C@@H](O)C[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,973.53775,[M+FA]-,20.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3CC[C@]4(C)[C@H]5CC=C6[C@@H]7CC(C)(C)CC[C@]7(CO)[C@@H](O)C[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O +556723,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3CC[C@]4(C)[C@H]5CC=C6[C@@H]7CC(C)(C)CC[C@]7(CO)[C@@H](O)C[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,973.53775,[M+FA]-,60.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3CC[C@]4(C)[C@H]5CC=C6[C@@H]7CC(C)(C)CC[C@]7(CO)[C@@H](O)C[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O +556724,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3CC[C@]4(C)[C@H]5CC=C6[C@@H]7CC(C)(C)CC[C@]7(CO)[C@@H](O)C[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,973.53775,[M+FA]-,30.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3CC[C@]4(C)[C@H]5CC=C6[C@@H]7CC(C)(C)CC[C@]7(CO)[C@@H](O)C[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O +556725,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3CC[C@]4(C)[C@H]5CC=C6[C@@H]7CC(C)(C)CC[C@]7(CO)[C@@H](O)C[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,973.53775,[M+FA]-,20.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3CC[C@]4(C)[C@H]5CC=C6[C@@H]7CC(C)(C)CC[C@]7(CO)[C@@H](O)C[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O +556726,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3CC[C@]4(C)[C@H]5CC=C6[C@@H]7CC(C)(C)CC[C@]7(CO)[C@@H](O)C[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,973.53775,[M+FA]-,60.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3CC[C@]4(C)[C@H]5CC=C6[C@@H]7CC(C)(C)CC[C@]7(CO)[C@@H](O)C[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O +556727,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3CC[C@]4(C)[C@H]5CC=C6[C@@H]7CC(C)(C)CC[C@]7(CO)[C@@H](O)C[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,973.53775,[M+FA]-,30.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3CC[C@]4(C)[C@H]5CC=C6[C@@H]7CC(C)(C)CC[C@]7(CO)[C@@H](O)C[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O +556728,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3CC[C@]4(C)[C@H]5CC=C6[C@@H]7CC(C)(C)CC[C@]7(CO)[C@@H](O)C[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,973.53775,[M+FA]-,20.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3CC[C@]4(C)[C@H]5CC=C6[C@@H]7CC(C)(C)CC[C@]7(CO)[C@@H](O)C[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O +556729,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3CC[C@]4(C)[C@H]5CC=C6[C@@H]7CC(C)(C)CC[C@]7(CO)[C@@H](O)C[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,929.54683,[M+H]+,20.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3CC[C@]4(C)[C@H]5CC=C6[C@@H]7CC(C)(C)CC[C@]7(CO)[C@@H](O)C[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O +556730,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3CC[C@]4(C)[C@H]5CC=C6[C@@H]7CC(C)(C)CC[C@]7(CO)[C@@H](O)C[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,929.54683,[M+H]+,20.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3CC[C@]4(C)[C@H]5CC=C6[C@@H]7CC(C)(C)CC[C@]7(CO)[C@@H](O)C[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O +556731,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3CC[C@]4(C)[C@H]5CC=C6[C@@H]7CC(C)(C)CC[C@]7(CO)[C@@H](O)C[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,929.54683,[M+H]+,60.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3CC[C@]4(C)[C@H]5CC=C6[C@@H]7CC(C)(C)CC[C@]7(CO)[C@@H](O)C[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O +556732,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3CC[C@]4(C)[C@H]5CC=C6[C@@H]7CC(C)(C)CC[C@]7(CO)[C@@H](O)C[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,929.54683,[M+H]+,15.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3CC[C@]4(C)[C@H]5CC=C6[C@@H]7CC(C)(C)CC[C@]7(CO)[C@@H](O)C[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O +556733,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3CC[C@]4(C)[C@H]5CC=C6[C@@H]7CC(C)(C)CC[C@]7(CO)[C@@H](O)C[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,929.54683,[M+H]+,20.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3CC[C@]4(C)[C@H]5CC=C6[C@@H]7CC(C)(C)CC[C@]7(CO)[C@@H](O)C[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O +556734,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3CC[C@]4(C)[C@H]5CC=C6[C@@H]7CC(C)(C)CC[C@]7(CO)[C@@H](O)C[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,929.54683,[M+H]+,15.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3CC[C@]4(C)[C@H]5CC=C6[C@@H]7CC(C)(C)CC[C@]7(CO)[C@@H](O)C[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O +556735,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3CC[C@]4(C)[C@H]5CC=C6[C@@H]7CC(C)(C)CC[C@]7(CO)[C@@H](O)C[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,929.54683,[M+H]+,20.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3CC[C@]4(C)[C@H]5CC=C6[C@@H]7CC(C)(C)CC[C@]7(CO)[C@@H](O)C[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O +556736,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3CC[C@]4(C)[C@H]5CC=C6[C@@H]7CC(C)(C)CC[C@]7(CO)[C@@H](O)C[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,929.54683,[M+H]+,60.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3CC[C@]4(C)[C@H]5CC=C6[C@@H]7CC(C)(C)CC[C@]7(CO)[C@@H](O)C[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O +556737,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3CC[C@]4(C)[C@H]5CC=C6[C@@H]7CC(C)(C)CC[C@]7(CO)[C@@H](O)C[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,946.57337,[M+NH4]+,15.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3CC[C@]4(C)[C@H]5CC=C6[C@@H]7CC(C)(C)CC[C@]7(CO)[C@@H](O)C[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O +556738,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3CC[C@]4(C)[C@H]5CC=C6[C@@H]7CC(C)(C)CC[C@]7(CO)[C@@H](O)C[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,946.57337,[M+NH4]+,20.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3CC[C@]4(C)[C@H]5CC=C6[C@@H]7CC(C)(C)CC[C@]7(CO)[C@@H](O)C[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O +556739,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3CC[C@]4(C)[C@H]5CC=C6[C@@H]7CC(C)(C)CC[C@]7(CO)[C@@H](O)C[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,946.57337,[M+NH4]+,15.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3CC[C@]4(C)[C@H]5CC=C6[C@@H]7CC(C)(C)CC[C@]7(CO)[C@@H](O)C[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O +556740,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(CO)[C@@H](O)C[C@]45C)[C@]3(C)CO)O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,979.50387,[M+Cl]-,20.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(CO)[C@@H](O)C[C@]45C)[C@]3(C)CO)O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O +556741,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(CO)[C@@H](O)C[C@]45C)[C@]3(C)CO)O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,979.50387,[M+Cl]-,20.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(CO)[C@@H](O)C[C@]45C)[C@]3(C)CO)O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O +556742,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(CO)[C@@H](O)C[C@]45C)[C@]3(C)CO)O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,979.50387,[M+Cl]-,45.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(CO)[C@@H](O)C[C@]45C)[C@]3(C)CO)O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O +556743,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(CO)[C@@H](O)C[C@]45C)[C@]3(C)CO)O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,979.50387,[M+Cl]-,60.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(CO)[C@@H](O)C[C@]45C)[C@]3(C)CO)O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O +556744,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(CO)[C@@H](O)C[C@]45C)[C@]3(C)CO)O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,989.53267,[M+FA]-,20.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(CO)[C@@H](O)C[C@]45C)[C@]3(C)CO)O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O +556745,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(CO)[C@@H](O)C[C@]45C)[C@]3(C)CO)O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,989.53267,[M+FA]-,60.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(CO)[C@@H](O)C[C@]45C)[C@]3(C)CO)O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O +556746,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(CO)[C@@H](O)C[C@]45C)[C@]3(C)CO)O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,989.53267,[M+FA]-,30.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(CO)[C@@H](O)C[C@]45C)[C@]3(C)CO)O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O +556747,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(CO)[C@@H](O)C[C@]45C)[C@]3(C)CO)O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,989.53267,[M+FA]-,60.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(CO)[C@@H](O)C[C@]45C)[C@]3(C)CO)O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O +556748,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(CO)[C@@H](O)C[C@]45C)[C@]3(C)CO)O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,945.54174,[M+H]+,20.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(CO)[C@@H](O)C[C@]45C)[C@]3(C)CO)O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O +556749,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(CO)[C@@H](O)C[C@]45C)[C@]3(C)CO)O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,945.54174,[M+H]+,20.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(CO)[C@@H](O)C[C@]45C)[C@]3(C)CO)O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O +556750,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(CO)[C@@H](O)C[C@]45C)[C@]3(C)CO)O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,945.54174,[M+H]+,30.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(CO)[C@@H](O)C[C@]45C)[C@]3(C)CO)O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O +556751,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(CO)[C@@H](O)C[C@]45C)[C@]3(C)CO)O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,945.54174,[M+H]+,60.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(CO)[C@@H](O)C[C@]45C)[C@]3(C)CO)O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O +556752,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(CO)[C@@H](O)C[C@]45C)[C@]3(C)CO)O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,945.54174,[M+H]+,15.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(CO)[C@@H](O)C[C@]45C)[C@]3(C)CO)O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O +556753,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(CO)[C@@H](O)C[C@]45C)[C@]3(C)CO)O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,945.54174,[M+H]+,20.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(CO)[C@@H](O)C[C@]45C)[C@]3(C)CO)O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O +556754,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(CO)[C@@H](O)C[C@]45C)[C@]3(C)CO)O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,945.54174,[M+H]+,20.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(CO)[C@@H](O)C[C@]45C)[C@]3(C)CO)O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O +556755,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(CO)[C@@H](O)C[C@]45C)[C@]3(C)CO)O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,945.54174,[M+H]+,60.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(CO)[C@@H](O)C[C@]45C)[C@]3(C)CO)O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O +556756,CCC(C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@@H](OC)[C@H](NC)[C@@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2,930.52204,[M+FA]-,20.0,test,CCC(C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@@H](OC)[C@H](NC)[C@@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2 +556757,CCC(C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@@H](OC)[C@H](NC)[C@@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2,930.52204,[M+FA]-,20.0,test,CCC(C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@@H](OC)[C@H](NC)[C@@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2 +556758,CCC(C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@@H](OC)[C@H](NC)[C@@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2,930.52204,[M+FA]-,15.0,test,CCC(C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@@H](OC)[C@H](NC)[C@@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2 +556759,CCC(C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@@H](OC)[C@H](NC)[C@@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2,886.53112,[M+H]+,20.0,test,CCC(C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@@H](OC)[C@H](NC)[C@@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2 +556760,CCC(C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@@H](OC)[C@H](NC)[C@@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2,886.53112,[M+H]+,20.0,test,CCC(C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@@H](OC)[C@H](NC)[C@@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2 +556761,CCC(C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@@H](OC)[C@H](NC)[C@@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2,886.53112,[M+H]+,60.0,test,CCC(C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@@H](OC)[C@H](NC)[C@@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2 +556762,CCC(C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@@H](OC)[C@H](NC)[C@@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2,886.53112,[M+H]+,30.0,test,CCC(C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@@H](OC)[C@H](NC)[C@@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2 +556763,CCC(C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@@H](OC)[C@H](NC)[C@@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2,886.53112,[M+H]+,20.0,test,CCC(C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@@H](OC)[C@H](NC)[C@@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2 +556764,CCC(C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@@H](OC)[C@H](NC)[C@@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2,886.53112,[M+H]+,60.0,test,CCC(C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@@H](OC)[C@H](NC)[C@@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2 +556765,CCC(C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@@H](OC)[C@H](NC)[C@@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2,886.53112,[M+H]+,30.0,test,CCC(C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@@H](OC)[C@H](NC)[C@@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2 +556766,CCC(C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@@H](OC)[C@H](NC)[C@@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2,886.53112,[M+H]+,20.0,test,CCC(C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@@H](OC)[C@H](NC)[C@@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2 +556767,CC(=O)OCC1OC(O[C@H]2CC[C@@]3(C)C(CC[C@]4(C)C3CC=C3[C@@H]5CC(C)(C)CC[C@]5(C(=O)O)CC[C@]34C)[C@]2(C)CO)C(O)C(O)C1OC1OC(C)C(O)C(OC2OCC(O)C(O)C2O)C1O,955.52609,[M+H]+,20.0,test,CC(=O)OCC1OC(O[C@H]2CC[C@@]3(C)C(CC[C@]4(C)C3CC=C3[C@@H]5CC(C)(C)CC[C@]5(C(=O)O)CC[C@]34C)[C@]2(C)CO)C(O)C(O)C1OC1OC(C)C(O)C(OC2OCC(O)C(O)C2O)C1O +556768,CC(=O)OCC1OC(O[C@H]2CC[C@@]3(C)C(CC[C@]4(C)C3CC=C3[C@@H]5CC(C)(C)CC[C@]5(C(=O)O)CC[C@]34C)[C@]2(C)CO)C(O)C(O)C1OC1OC(C)C(O)C(OC2OCC(O)C(O)C2O)C1O,955.52609,[M+H]+,20.0,test,CC(=O)OCC1OC(O[C@H]2CC[C@@]3(C)C(CC[C@]4(C)C3CC=C3[C@@H]5CC(C)(C)CC[C@]5(C(=O)O)CC[C@]34C)[C@]2(C)CO)C(O)C(O)C1OC1OC(C)C(O)C(OC2OCC(O)C(O)C2O)C1O +556769,CC(=O)OCC1OC(O[C@H]2CC[C@@]3(C)C(CC[C@]4(C)C3CC=C3[C@@H]5CC(C)(C)CC[C@]5(C(=O)O)CC[C@]34C)[C@]2(C)CO)C(O)C(O)C1OC1OC(C)C(O)C(OC2OCC(O)C(O)C2O)C1O,955.52609,[M+H]+,60.0,test,CC(=O)OCC1OC(O[C@H]2CC[C@@]3(C)C(CC[C@]4(C)C3CC=C3[C@@H]5CC(C)(C)CC[C@]5(C(=O)O)CC[C@]34C)[C@]2(C)CO)C(O)C(O)C1OC1OC(C)C(O)C(OC2OCC(O)C(O)C2O)C1O +556770,CC(=O)OCC1OC(O[C@H]2CC[C@@]3(C)C(CC[C@]4(C)C3CC=C3[C@@H]5CC(C)(C)CC[C@]5(C(=O)O)CC[C@]34C)[C@]2(C)CO)C(O)C(O)C1OC1OC(C)C(O)C(OC2OCC(O)C(O)C2O)C1O,955.52609,[M+H]+,15.0,test,CC(=O)OCC1OC(O[C@H]2CC[C@@]3(C)C(CC[C@]4(C)C3CC=C3[C@@H]5CC(C)(C)CC[C@]5(C(=O)O)CC[C@]34C)[C@]2(C)CO)C(O)C(O)C1OC1OC(C)C(O)C(OC2OCC(O)C(O)C2O)C1O +556771,CC(=O)OCC1OC(O[C@H]2CC[C@@]3(C)C(CC[C@]4(C)C3CC=C3[C@@H]5CC(C)(C)CC[C@]5(C(=O)O)CC[C@]34C)[C@]2(C)CO)C(O)C(O)C1OC1OC(C)C(O)C(OC2OCC(O)C(O)C2O)C1O,955.52609,[M+H]+,20.0,test,CC(=O)OCC1OC(O[C@H]2CC[C@@]3(C)C(CC[C@]4(C)C3CC=C3[C@@H]5CC(C)(C)CC[C@]5(C(=O)O)CC[C@]34C)[C@]2(C)CO)C(O)C(O)C1OC1OC(C)C(O)C(OC2OCC(O)C(O)C2O)C1O +556772,CC(=O)OCC1OC(O[C@H]2CC[C@@]3(C)C(CC[C@]4(C)C3CC=C3[C@@H]5CC(C)(C)CC[C@]5(C(=O)O)CC[C@]34C)[C@]2(C)CO)C(O)C(O)C1OC1OC(C)C(O)C(OC2OCC(O)C(O)C2O)C1O,972.55264,[M+NH4]+,20.0,test,CC(=O)OCC1OC(O[C@H]2CC[C@@]3(C)C(CC[C@]4(C)C3CC=C3[C@@H]5CC(C)(C)CC[C@]5(C(=O)O)CC[C@]34C)[C@]2(C)CO)C(O)C(O)C1OC1OC(C)C(O)C(OC2OCC(O)C(O)C2O)C1O +556773,CC(=O)OCC1OC(O[C@H]2CC[C@@]3(C)C(CC[C@]4(C)C3CC=C3[C@@H]5CC(C)(C)CC[C@]5(C(=O)O)CC[C@]34C)[C@]2(C)CO)C(O)C(O)C1OC1OC(C)C(O)C(OC2OCC(O)C(O)C2O)C1O,972.55264,[M+NH4]+,20.0,test,CC(=O)OCC1OC(O[C@H]2CC[C@@]3(C)C(CC[C@]4(C)C3CC=C3[C@@H]5CC(C)(C)CC[C@]5(C(=O)O)CC[C@]34C)[C@]2(C)CO)C(O)C(O)C1OC1OC(C)C(O)C(OC2OCC(O)C(O)C2O)C1O +556774,CC(=O)OCC1OC(O[C@H]2CC[C@@]3(C)C(CC[C@]4(C)C3CC=C3[C@@H]5CC(C)(C)CC[C@]5(C(=O)O)CC[C@]34C)[C@]2(C)CO)C(O)C(O)C1OC1OC(C)C(O)C(OC2OCC(O)C(O)C2O)C1O,972.55264,[M+NH4]+,60.0,test,CC(=O)OCC1OC(O[C@H]2CC[C@@]3(C)C(CC[C@]4(C)C3CC=C3[C@@H]5CC(C)(C)CC[C@]5(C(=O)O)CC[C@]34C)[C@]2(C)CO)C(O)C(O)C1OC1OC(C)C(O)C(OC2OCC(O)C(O)C2O)C1O +556775,CC(=O)OCC1OC(O[C@H]2CC[C@@]3(C)C(CC[C@]4(C)C3CC=C3[C@@H]5CC(C)(C)CC[C@]5(C(=O)O)CC[C@]34C)[C@]2(C)CO)C(O)C(O)C1OC1OC(C)C(O)C(OC2OCC(O)C(O)C2O)C1O,972.55264,[M+NH4]+,15.0,test,CC(=O)OCC1OC(O[C@H]2CC[C@@]3(C)C(CC[C@]4(C)C3CC=C3[C@@H]5CC(C)(C)CC[C@]5(C(=O)O)CC[C@]34C)[C@]2(C)CO)C(O)C(O)C1OC1OC(C)C(O)C(OC2OCC(O)C(O)C2O)C1O +556776,CC(=O)OCC1OC(O[C@H]2CC[C@@]3(C)C(CC[C@]4(C)C3CC=C3[C@@H]5CC(C)(C)CC[C@]5(C(=O)O)CC[C@]34C)[C@]2(C)CO)C(O)C(O)C1OC1OC(C)C(O)C(OC2OCC(O)C(O)C2O)C1O,972.55264,[M+NH4]+,20.0,test,CC(=O)OCC1OC(O[C@H]2CC[C@@]3(C)C(CC[C@]4(C)C3CC=C3[C@@H]5CC(C)(C)CC[C@]5(C(=O)O)CC[C@]34C)[C@]2(C)CO)C(O)C(O)C1OC1OC(C)C(O)C(OC2OCC(O)C(O)C2O)C1O +556777,O=C(O)/C=C/C(=O)O,115.00368,[M-H]-,20.0,test,O=C(O)/C=C/C(=O)O +556778,O=C(O)/C=C/C(=O)O,115.00368,[M-H]-,15.0,test,O=C(O)/C=C/C(=O)O +556779,O=C(O)/C=C/C(=O)O,115.00368,[M-H]-,20.0,test,O=C(O)/C=C/C(=O)O +556780,O=C(O)/C=C\C(=O)O,115.00368,[M-H]-,20.0,test,O=C(O)/C=C\C(=O)O +556781,O=C(O)/C=C\C(=O)O,115.00368,[M-H]-,60.0,test,O=C(O)/C=C\C(=O)O +556782,O=C(O)/C=C\C(=O)O,115.00368,[M-H]-,15.0,test,O=C(O)/C=C\C(=O)O +556783,O=C(O)/C=C\C(=O)O,115.00368,[M-H]-,20.0,test,O=C(O)/C=C\C(=O)O +556784,C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]2CC[C@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3,1127.47634,[M-H]-,20.0,test,C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]2CC[C@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3 +556785,C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]2CC[C@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3,1127.47634,[M-H]-,20.0,test,C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]2CC[C@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3 +556786,C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]2CC[C@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3,1127.47634,[M-H]-,60.0,test,C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]2CC[C@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3 +556787,C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]2CC[C@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3,1127.47634,[M-H]-,60.0,test,C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]2CC[C@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3 +556788,C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]2CC[C@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3,1173.48181,[M+FA]-,20.0,test,C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]2CC[C@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3 +556789,C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]2CC[C@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3,1173.48181,[M+FA]-,60.0,test,C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]2CC[C@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3 +556790,C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]2CC[C@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3,1173.48181,[M+FA]-,60.0,test,C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]2CC[C@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3 +556791,C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]2CC[C@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3,1129.49089,[M+H]+,20.0,test,C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]2CC[C@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3 +556792,C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]2CC[C@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3,1129.49089,[M+H]+,20.0,test,C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]2CC[C@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3 +556793,C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]2CC[C@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3,1129.49089,[M+H]+,60.0,test,C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]2CC[C@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3 +556794,C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]2CC[C@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3,1129.49089,[M+H]+,15.0,test,C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]2CC[C@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3 +556795,C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]2CC[C@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3,1129.49089,[M+H]+,20.0,test,C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]2CC[C@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3 +556796,C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]2CC[C@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3,1129.49089,[M+H]+,20.0,test,C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]2CC[C@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3 +556797,C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]2CC[C@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3,1129.49089,[M+H]+,15.0,test,C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]2CC[C@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3 +556798,C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]2CC[C@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3,1129.49089,[M+H]+,60.0,test,C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]2CC[C@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3 +556799,C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]2CC[C@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3,1146.51743,[M+NH4]+,20.0,test,C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]2CC[C@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3 +556800,C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]2CC[C@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3,1146.51743,[M+NH4]+,20.0,test,C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]2CC[C@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3 +556801,C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]2CC[C@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3,1146.51743,[M+NH4]+,15.0,test,C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]2CC[C@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3 +556802,C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]2CC[C@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3,1146.51743,[M+NH4]+,20.0,test,C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]2CC[C@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3 +556803,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(=CC[C@@H]6C5CC[C@]5(C)[C@@H]7[C@H](C[C@@H]65)O[C@]5(CC[C@@](C)(CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)O5)[C@H]7C)C4)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,1107.52289,[M+FA]-,20.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(=CC[C@@H]6C5CC[C@]5(C)[C@@H]7[C@H](C[C@@H]65)O[C@]5(CC[C@@](C)(CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)O5)[C@H]7C)C4)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O +556804,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(=CC[C@@H]6C5CC[C@]5(C)[C@@H]7[C@H](C[C@@H]65)O[C@]5(CC[C@@](C)(CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)O5)[C@H]7C)C4)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,1107.52289,[M+FA]-,60.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(=CC[C@@H]6C5CC[C@]5(C)[C@@H]7[C@H](C[C@@H]65)O[C@]5(CC[C@@](C)(CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)O5)[C@H]7C)C4)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O +556805,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(=CC[C@@H]6C5CC[C@]5(C)[C@@H]7[C@H](C[C@@H]65)O[C@]5(CC[C@@](C)(CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)O5)[C@H]7C)C4)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,1107.52289,[M+FA]-,60.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(=CC[C@@H]6C5CC[C@]5(C)[C@@H]7[C@H](C[C@@H]65)O[C@]5(CC[C@@](C)(CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)O5)[C@H]7C)C4)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O +556806,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(=CC[C@@H]6C5CC[C@]5(C)[C@@H]7[C@H](C[C@@H]65)O[C@]5(CC[C@@](C)(CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)O5)[C@H]7C)C4)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,1063.53197,[M+H]+,20.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(=CC[C@@H]6C5CC[C@]5(C)[C@@H]7[C@H](C[C@@H]65)O[C@]5(CC[C@@](C)(CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)O5)[C@H]7C)C4)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O +556807,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(=CC[C@@H]6C5CC[C@]5(C)[C@@H]7[C@H](C[C@@H]65)O[C@]5(CC[C@@](C)(CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)O5)[C@H]7C)C4)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,1063.53197,[M+H]+,20.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(=CC[C@@H]6C5CC[C@]5(C)[C@@H]7[C@H](C[C@@H]65)O[C@]5(CC[C@@](C)(CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)O5)[C@H]7C)C4)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O +556808,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(=CC[C@@H]6C5CC[C@]5(C)[C@@H]7[C@H](C[C@@H]65)O[C@]5(CC[C@@](C)(CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)O5)[C@H]7C)C4)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,1063.53197,[M+H]+,60.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(=CC[C@@H]6C5CC[C@]5(C)[C@@H]7[C@H](C[C@@H]65)O[C@]5(CC[C@@](C)(CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)O5)[C@H]7C)C4)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O +556809,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(=CC[C@@H]6C5CC[C@]5(C)[C@@H]7[C@H](C[C@@H]65)O[C@]5(CC[C@@](C)(CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)O5)[C@H]7C)C4)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,1063.53197,[M+H]+,15.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(=CC[C@@H]6C5CC[C@]5(C)[C@@H]7[C@H](C[C@@H]65)O[C@]5(CC[C@@](C)(CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)O5)[C@H]7C)C4)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O +556810,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(=CC[C@@H]6C5CC[C@]5(C)[C@@H]7[C@H](C[C@@H]65)O[C@]5(CC[C@@](C)(CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)O5)[C@H]7C)C4)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,1063.53197,[M+H]+,20.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(=CC[C@@H]6C5CC[C@]5(C)[C@@H]7[C@H](C[C@@H]65)O[C@]5(CC[C@@](C)(CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)O5)[C@H]7C)C4)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O +556811,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(=CC[C@@H]6C5CC[C@]5(C)[C@@H]7[C@H](C[C@@H]65)O[C@]5(CC[C@@](C)(CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)O5)[C@H]7C)C4)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,1063.53197,[M+H]+,60.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(=CC[C@@H]6C5CC[C@]5(C)[C@@H]7[C@H](C[C@@H]65)O[C@]5(CC[C@@](C)(CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)O5)[C@H]7C)C4)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O +556812,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(=CC[C@@H]6C5CC[C@]5(C)[C@@H]7[C@H](C[C@@H]65)O[C@]5(CC[C@@](C)(CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)O5)[C@H]7C)C4)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,1063.53197,[M+H]+,15.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(=CC[C@@H]6C5CC[C@]5(C)[C@@H]7[C@H](C[C@@H]65)O[C@]5(CC[C@@](C)(CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)O5)[C@H]7C)C4)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O +556813,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(=CC[C@@H]6C5CC[C@]5(C)[C@@H]7[C@H](C[C@@H]65)O[C@]5(CC[C@@](C)(CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)O5)[C@H]7C)C4)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,1063.53197,[M+H]+,20.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(=CC[C@@H]6C5CC[C@]5(C)[C@@H]7[C@H](C[C@@H]65)O[C@]5(CC[C@@](C)(CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)O5)[C@H]7C)C4)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O +556814,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(=CC[C@@H]6C5CC[C@]5(C)[C@@H]7[C@H](C[C@@H]65)O[C@]5(CC[C@@](C)(CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)O5)[C@H]7C)C4)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,1080.55851,[M+NH4]+,20.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(=CC[C@@H]6C5CC[C@]5(C)[C@@H]7[C@H](C[C@@H]65)O[C@]5(CC[C@@](C)(CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)O5)[C@H]7C)C4)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O +556815,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(=CC[C@@H]6C5CC[C@]5(C)[C@@H]7[C@H](C[C@@H]65)O[C@]5(CC[C@@](C)(CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)O5)[C@H]7C)C4)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,1080.55851,[M+NH4]+,20.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(=CC[C@@H]6C5CC[C@]5(C)[C@@H]7[C@H](C[C@@H]65)O[C@]5(CC[C@@](C)(CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)O5)[C@H]7C)C4)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O +556816,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(=CC[C@@H]6C5CC[C@]5(C)[C@@H]7[C@H](C[C@@H]65)O[C@]5(CC[C@@](C)(CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)O5)[C@H]7C)C4)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,1080.55851,[M+NH4]+,60.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(=CC[C@@H]6C5CC[C@]5(C)[C@@H]7[C@H](C[C@@H]65)O[C@]5(CC[C@@](C)(CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)O5)[C@H]7C)C4)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O +556817,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(=CC[C@@H]6C5CC[C@]5(C)[C@@H]7[C@H](C[C@@H]65)O[C@]5(CC[C@@](C)(CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)O5)[C@H]7C)C4)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,1080.55851,[M+NH4]+,15.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(=CC[C@@H]6C5CC[C@]5(C)[C@@H]7[C@H](C[C@@H]65)O[C@]5(CC[C@@](C)(CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)O5)[C@H]7C)C4)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O +556818,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(=CC[C@@H]6C5CC[C@]5(C)[C@@H]7[C@H](C[C@@H]65)O[C@]5(CC[C@@](C)(CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)O5)[C@H]7C)C4)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,1080.55851,[M+NH4]+,20.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(=CC[C@@H]6C5CC[C@]5(C)[C@@H]7[C@H](C[C@@H]65)O[C@]5(CC[C@@](C)(CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)O5)[C@H]7C)C4)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O +556819,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(=CC[C@@H]6C5CC[C@]5(C)[C@@H]7[C@H](C[C@@H]65)O[C@]5(CC[C@@](C)(CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)O5)[C@H]7C)C4)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,1080.55851,[M+NH4]+,60.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(=CC[C@@H]6C5CC[C@]5(C)[C@@H]7[C@H](C[C@@H]65)O[C@]5(CC[C@@](C)(CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)O5)[C@H]7C)C4)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O +556820,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(=CC[C@@H]6C5CC[C@]5(C)[C@@H]7[C@H](C[C@@H]65)O[C@]5(CC[C@@](C)(CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)O5)[C@H]7C)C4)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,1080.55851,[M+NH4]+,15.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(=CC[C@@H]6C5CC[C@]5(C)[C@@H]7[C@H](C[C@@H]65)O[C@]5(CC[C@@](C)(CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)O5)[C@H]7C)C4)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O +556821,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(=CC[C@@H]6C5CC[C@]5(C)[C@@H]7[C@H](C[C@@H]65)O[C@]5(CC[C@@](C)(CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)O5)[C@H]7C)C4)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,1080.55851,[M+NH4]+,20.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(=CC[C@@H]6C5CC[C@]5(C)[C@@H]7[C@H](C[C@@H]65)O[C@]5(CC[C@@](C)(CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)O5)[C@H]7C)C4)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O +556822,CN(C)CCNC(=O)COc1c2cccc1Cc1cccc(c1OCC(=O)NCCN(C)C)Cc1cccc(c1OCC(=O)NCCN(C)C)Cc1c(OCC(=O)NCCN(C)C)c(ccc1)C2,981.54551,[M+FA]-,20.0,test,CN(C)CCNC(=O)COc1c2cccc1Cc1cccc(c1OCC(=O)NCCN(C)C)Cc1cccc(c1OCC(=O)NCCN(C)C)Cc1cccc(c1OCC(=O)NCCN(C)C)C2 +556823,CN(C)CCNC(=O)COc1c2cccc1Cc1cccc(c1OCC(=O)NCCN(C)C)Cc1cccc(c1OCC(=O)NCCN(C)C)Cc1c(OCC(=O)NCCN(C)C)c(ccc1)C2,981.54551,[M+FA]-,60.0,test,CN(C)CCNC(=O)COc1c2cccc1Cc1cccc(c1OCC(=O)NCCN(C)C)Cc1cccc(c1OCC(=O)NCCN(C)C)Cc1cccc(c1OCC(=O)NCCN(C)C)C2 +556824,CCc1c(C(=O)O[C@H]2[C@H](O)[C@H](OC)[C@H](OC/C3=C\C=C\C[C@H](O)/C(C)=C/[C@H](CC)[C@@H](O[C@@H]4OC(C)(C)[C@@H](OC(=O)C(C)C)[C@H](O)[C@@H]4O)/C(C)=C/C(C)=C/C[C@@H]([C@@H](C)O)OC3=O)O[C@@H]2C)c(O)c(Cl)c(O)c1Cl,1055.41794,[M-H]-,20.0,test,CCc1c(Cl)c(O)c(Cl)c(O)c1C(=O)O[C@H]1[C@H](O)[C@H](OC)[C@H](OC/C2=C\C=C\C[C@H](O)/C(C)=C/[C@H](CC)[C@@H](O[C@@H]3OC(C)(C)[C@@H](OC(=O)C(C)C)[C@H](O)[C@@H]3O)/C(C)=C/C(C)=C/C[C@@H]([C@@H](C)O)OC2=O)O[C@@H]1C +556825,CCc1c(C(=O)O[C@H]2[C@H](O)[C@H](OC)[C@H](OC/C3=C\C=C\C[C@H](O)/C(C)=C/[C@H](CC)[C@@H](O[C@@H]4OC(C)(C)[C@@H](OC(=O)C(C)C)[C@H](O)[C@@H]4O)/C(C)=C/C(C)=C/C[C@@H]([C@@H](C)O)OC3=O)O[C@@H]2C)c(O)c(Cl)c(O)c1Cl,1055.41794,[M-H]-,20.0,test,CCc1c(Cl)c(O)c(Cl)c(O)c1C(=O)O[C@H]1[C@H](O)[C@H](OC)[C@H](OC/C2=C\C=C\C[C@H](O)/C(C)=C/[C@H](CC)[C@@H](O[C@@H]3OC(C)(C)[C@@H](OC(=O)C(C)C)[C@H](O)[C@@H]3O)/C(C)=C/C(C)=C/C[C@@H]([C@@H](C)O)OC2=O)O[C@@H]1C +556826,CCc1c(C(=O)O[C@H]2[C@H](O)[C@H](OC)[C@H](OC/C3=C\C=C\C[C@H](O)/C(C)=C/[C@H](CC)[C@@H](O[C@@H]4OC(C)(C)[C@@H](OC(=O)C(C)C)[C@H](O)[C@@H]4O)/C(C)=C/C(C)=C/C[C@@H]([C@@H](C)O)OC3=O)O[C@@H]2C)c(O)c(Cl)c(O)c1Cl,1055.41794,[M-H]-,60.0,test,CCc1c(Cl)c(O)c(Cl)c(O)c1C(=O)O[C@H]1[C@H](O)[C@H](OC)[C@H](OC/C2=C\C=C\C[C@H](O)/C(C)=C/[C@H](CC)[C@@H](O[C@@H]3OC(C)(C)[C@@H](OC(=O)C(C)C)[C@H](O)[C@@H]3O)/C(C)=C/C(C)=C/C[C@@H]([C@@H](C)O)OC2=O)O[C@@H]1C +556827,CCc1c(C(=O)O[C@H]2[C@H](O)[C@H](OC)[C@H](OC/C3=C\C=C\C[C@H](O)/C(C)=C/[C@H](CC)[C@@H](O[C@@H]4OC(C)(C)[C@@H](OC(=O)C(C)C)[C@H](O)[C@@H]4O)/C(C)=C/C(C)=C/C[C@@H]([C@@H](C)O)OC3=O)O[C@@H]2C)c(O)c(Cl)c(O)c1Cl,1055.41794,[M-H]-,30.0,test,CCc1c(Cl)c(O)c(Cl)c(O)c1C(=O)O[C@H]1[C@H](O)[C@H](OC)[C@H](OC/C2=C\C=C\C[C@H](O)/C(C)=C/[C@H](CC)[C@@H](O[C@@H]3OC(C)(C)[C@@H](OC(=O)C(C)C)[C@H](O)[C@@H]3O)/C(C)=C/C(C)=C/C[C@@H]([C@@H](C)O)OC2=O)O[C@@H]1C +556828,CCc1c(C(=O)O[C@H]2[C@H](O)[C@H](OC)[C@H](OC/C3=C\C=C\C[C@H](O)/C(C)=C/[C@H](CC)[C@@H](O[C@@H]4OC(C)(C)[C@@H](OC(=O)C(C)C)[C@H](O)[C@@H]4O)/C(C)=C/C(C)=C/C[C@@H]([C@@H](C)O)OC3=O)O[C@@H]2C)c(O)c(Cl)c(O)c1Cl,1055.41794,[M-H]-,20.0,test,CCc1c(Cl)c(O)c(Cl)c(O)c1C(=O)O[C@H]1[C@H](O)[C@H](OC)[C@H](OC/C2=C\C=C\C[C@H](O)/C(C)=C/[C@H](CC)[C@@H](O[C@@H]3OC(C)(C)[C@@H](OC(=O)C(C)C)[C@H](O)[C@@H]3O)/C(C)=C/C(C)=C/C[C@@H]([C@@H](C)O)OC2=O)O[C@@H]1C +556829,CCc1c(C(=O)O[C@H]2[C@H](O)[C@H](OC)[C@H](OC/C3=C\C=C\C[C@H](O)/C(C)=C\[C@H](CC)[C@@H](O[C@@H]4OC(C)(C)[C@@H](OC(=O)C(C)C)[C@H](O)[C@@H]4O)/C(C)=C\C(C)=C/C[C@@H]([C@@H](C)O)OC3=O)O[C@@H]2C)c(O)c(Cl)c(O)c1Cl,1055.41794,[M-H]-,20.0,test,CCc1c(Cl)c(O)c(Cl)c(O)c1C(=O)O[C@H]1[C@H](O)[C@H](OC)[C@H](OC/C2=C\C=C\C[C@H](O)/C(C)=C\[C@H](CC)[C@@H](O[C@@H]3OC(C)(C)[C@@H](OC(=O)C(C)C)[C@H](O)[C@@H]3O)/C(C)=C\C(C)=C/C[C@@H]([C@@H](C)O)OC2=O)O[C@@H]1C +556830,CCc1c(C(=O)O[C@H]2[C@H](O)[C@H](OC)[C@H](OC/C3=C\C=C\C[C@H](O)/C(C)=C\[C@H](CC)[C@@H](O[C@@H]4OC(C)(C)[C@@H](OC(=O)C(C)C)[C@H](O)[C@@H]4O)/C(C)=C\C(C)=C/C[C@@H]([C@@H](C)O)OC3=O)O[C@@H]2C)c(O)c(Cl)c(O)c1Cl,1055.41794,[M-H]-,20.0,test,CCc1c(Cl)c(O)c(Cl)c(O)c1C(=O)O[C@H]1[C@H](O)[C@H](OC)[C@H](OC/C2=C\C=C\C[C@H](O)/C(C)=C\[C@H](CC)[C@@H](O[C@@H]3OC(C)(C)[C@@H](OC(=O)C(C)C)[C@H](O)[C@@H]3O)/C(C)=C\C(C)=C/C[C@@H]([C@@H](C)O)OC2=O)O[C@@H]1C +556831,CCc1c(C(=O)O[C@H]2[C@H](O)[C@H](OC)[C@H](OC/C3=C\C=C\C[C@H](O)/C(C)=C\[C@H](CC)[C@@H](O[C@@H]4OC(C)(C)[C@@H](OC(=O)C(C)C)[C@H](O)[C@@H]4O)/C(C)=C\C(C)=C/C[C@@H]([C@@H](C)O)OC3=O)O[C@@H]2C)c(O)c(Cl)c(O)c1Cl,1055.41794,[M-H]-,60.0,test,CCc1c(Cl)c(O)c(Cl)c(O)c1C(=O)O[C@H]1[C@H](O)[C@H](OC)[C@H](OC/C2=C\C=C\C[C@H](O)/C(C)=C\[C@H](CC)[C@@H](O[C@@H]3OC(C)(C)[C@@H](OC(=O)C(C)C)[C@H](O)[C@@H]3O)/C(C)=C\C(C)=C/C[C@@H]([C@@H](C)O)OC2=O)O[C@@H]1C +556832,CCc1c(C(=O)O[C@H]2[C@H](O)[C@H](OC)[C@H](OC/C3=C\C=C\C[C@H](O)/C(C)=C\[C@H](CC)[C@@H](O[C@@H]4OC(C)(C)[C@@H](OC(=O)C(C)C)[C@H](O)[C@@H]4O)/C(C)=C\C(C)=C/C[C@@H]([C@@H](C)O)OC3=O)O[C@@H]2C)c(O)c(Cl)c(O)c1Cl,1055.41794,[M-H]-,30.0,test,CCc1c(Cl)c(O)c(Cl)c(O)c1C(=O)O[C@H]1[C@H](O)[C@H](OC)[C@H](OC/C2=C\C=C\C[C@H](O)/C(C)=C\[C@H](CC)[C@@H](O[C@@H]3OC(C)(C)[C@@H](OC(=O)C(C)C)[C@H](O)[C@@H]3O)/C(C)=C\C(C)=C/C[C@@H]([C@@H](C)O)OC2=O)O[C@@H]1C +556833,CCc1c(C(=O)O[C@H]2[C@H](O)[C@H](OC)[C@H](OC/C3=C\C=C\C[C@H](O)/C(C)=C\[C@H](CC)[C@@H](O[C@@H]4OC(C)(C)[C@@H](OC(=O)C(C)C)[C@H](O)[C@@H]4O)/C(C)=C\C(C)=C/C[C@@H]([C@@H](C)O)OC3=O)O[C@@H]2C)c(O)c(Cl)c(O)c1Cl,1055.41794,[M-H]-,20.0,test,CCc1c(Cl)c(O)c(Cl)c(O)c1C(=O)O[C@H]1[C@H](O)[C@H](OC)[C@H](OC/C2=C\C=C\C[C@H](O)/C(C)=C\[C@H](CC)[C@@H](O[C@@H]3OC(C)(C)[C@@H](OC(=O)C(C)C)[C@H](O)[C@@H]3O)/C(C)=C\C(C)=C/C[C@@H]([C@@H](C)O)OC2=O)O[C@@H]1C +556834,CCc1c(C(=O)O[C@H]2[C@H](O)[C@H](OC)[C@H](OC/C3=C\C=C\C[C@H](O)/C(C)=C\[C@H](CC)[C@@H](O[C@@H]4OC(C)(C)[C@@H](OC(=O)C(C)C)[C@H](O)[C@@H]4O)/C(C)=C\C(C)=C/C[C@@H]([C@@H](C)O)OC3=O)O[C@@H]2C)c(O)c(Cl)c(O)c1Cl,1055.41794,[M-H]-,60.0,test,CCc1c(Cl)c(O)c(Cl)c(O)c1C(=O)O[C@H]1[C@H](O)[C@H](OC)[C@H](OC/C2=C\C=C\C[C@H](O)/C(C)=C\[C@H](CC)[C@@H](O[C@@H]3OC(C)(C)[C@@H](OC(=O)C(C)C)[C@H](O)[C@@H]3O)/C(C)=C\C(C)=C/C[C@@H]([C@@H](C)O)OC2=O)O[C@@H]1C +556835,CCc1c(C(=O)O[C@H]2[C@H](O)[C@H](OC)[C@H](OC/C3=C\C=C\C[C@H](O)/C(C)=C\[C@H](CC)[C@@H](O[C@@H]4OC(C)(C)[C@@H](OC(=O)C(C)C)[C@H](O)[C@@H]4O)/C(C)=C\C(C)=C/C[C@@H]([C@@H](C)O)OC3=O)O[C@@H]2C)c(O)c(Cl)c(O)c1Cl,1055.41794,[M-H]-,30.0,test,CCc1c(Cl)c(O)c(Cl)c(O)c1C(=O)O[C@H]1[C@H](O)[C@H](OC)[C@H](OC/C2=C\C=C\C[C@H](O)/C(C)=C\[C@H](CC)[C@@H](O[C@@H]3OC(C)(C)[C@@H](OC(=O)C(C)C)[C@H](O)[C@@H]3O)/C(C)=C\C(C)=C/C[C@@H]([C@@H](C)O)OC2=O)O[C@@H]1C +556836,CCc1c(C(=O)O[C@H]2[C@H](O)[C@H](OC)[C@H](OC/C3=C\C=C\C[C@H](O)/C(C)=C\[C@H](CC)[C@@H](O[C@@H]4OC(C)(C)[C@@H](OC(=O)C(C)C)[C@H](O)[C@@H]4O)/C(C)=C\C(C)=C/C[C@@H]([C@@H](C)O)OC3=O)O[C@@H]2C)c(O)c(Cl)c(O)c1Cl,1055.41794,[M-H]-,20.0,test,CCc1c(Cl)c(O)c(Cl)c(O)c1C(=O)O[C@H]1[C@H](O)[C@H](OC)[C@H](OC/C2=C\C=C\C[C@H](O)/C(C)=C\[C@H](CC)[C@@H](O[C@@H]3OC(C)(C)[C@@H](OC(=O)C(C)C)[C@H](O)[C@@H]3O)/C(C)=C\C(C)=C/C[C@@H]([C@@H](C)O)OC2=O)O[C@@H]1C +556837,CCC(C)CCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O,1199.74813,[M+FA]-,20.0,test,CCC(C)CCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O +556838,CCC(C)CCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O,1199.74813,[M+FA]-,60.0,test,CCC(C)CCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O +556839,CCC(C)CCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O,1199.74813,[M+FA]-,20.0,test,CCC(C)CCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O +556840,CCC(C)CCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O,1199.74813,[M+FA]-,20.0,test,CCC(C)CCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O +556841,CCC(C)CCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O,1199.74813,[M+FA]-,60.0,test,CCC(C)CCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O +556842,CCC(C)CCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O,1199.74813,[M+FA]-,15.0,test,CCC(C)CCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O +556843,CCC(C)CCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O,1199.74813,[M+FA]-,60.0,test,CCC(C)CCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O +556844,C[C@@H]1O[C@@H](O[C@@H]2CO[C@@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,1119.55928,[M+FA]-,20.0,test,C[C@@H]1O[C@@H](O[C@@H]2CO[C@@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O +556845,C[C@@H]1O[C@@H](O[C@@H]2CO[C@@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,1119.55928,[M+FA]-,60.0,test,C[C@@H]1O[C@@H](O[C@@H]2CO[C@@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O +556846,C[C@@H]1O[C@@H](O[C@@H]2CO[C@@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,1119.55928,[M+FA]-,20.0,test,C[C@@H]1O[C@@H](O[C@@H]2CO[C@@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O +556847,C[C@@H]1O[C@@H](O[C@@H]2CO[C@@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,1119.55928,[M+FA]-,60.0,test,C[C@@H]1O[C@@H](O[C@@H]2CO[C@@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O +556848,C[C@@H]1O[C@@H](O[C@@H]2CO[C@@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,1119.55928,[M+FA]-,20.0,test,C[C@@H]1O[C@@H](O[C@@H]2CO[C@@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O +556849,CC1OC(OC2C(O)C(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(COC7OC(CO)C(O)C(O)C7O)CC(O)C6(C)CCC45C)C3(C)C)OC(C(=O)O)C2O)C(O)C(O)C1OC1OCC(O)C(O)C1O,1073.5538,[M-H]-,20.0,test,CC1OC(OC2C(O)C(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(COC7OC(CO)C(O)C(O)C7O)CC(O)C6(C)CCC45C)C3(C)C)OC(C(=O)O)C2O)C(O)C(O)C1OC1OCC(O)C(O)C1O +556850,CC1OC(OC2C(O)C(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(COC7OC(CO)C(O)C(O)C7O)CC(O)C6(C)CCC45C)C3(C)C)OC(C(=O)O)C2O)C(O)C(O)C1OC1OCC(O)C(O)C1O,1073.5538,[M-H]-,20.0,test,CC1OC(OC2C(O)C(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(COC7OC(CO)C(O)C(O)C7O)CC(O)C6(C)CCC45C)C3(C)C)OC(C(=O)O)C2O)C(O)C(O)C1OC1OCC(O)C(O)C1O +556851,CC1OC(OC2C(O)C(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(COC7OC(CO)C(O)C(O)C7O)CC(O)C6(C)CCC45C)C3(C)C)OC(C(=O)O)C2O)C(O)C(O)C1OC1OCC(O)C(O)C1O,1073.5538,[M-H]-,60.0,test,CC1OC(OC2C(O)C(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(COC7OC(CO)C(O)C(O)C7O)CC(O)C6(C)CCC45C)C3(C)C)OC(C(=O)O)C2O)C(O)C(O)C1OC1OCC(O)C(O)C1O +556852,CC1OC(OC2C(O)C(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(COC7OC(CO)C(O)C(O)C7O)CC(O)C6(C)CCC45C)C3(C)C)OC(C(=O)O)C2O)C(O)C(O)C1OC1OCC(O)C(O)C1O,1073.5538,[M-H]-,45.0,test,CC1OC(OC2C(O)C(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(COC7OC(CO)C(O)C(O)C7O)CC(O)C6(C)CCC45C)C3(C)C)OC(C(=O)O)C2O)C(O)C(O)C1OC1OCC(O)C(O)C1O +556853,CC1OC(OC2C(O)C(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(COC7OC(CO)C(O)C(O)C7O)CC(O)C6(C)CCC45C)C3(C)C)OC(C(=O)O)C2O)C(O)C(O)C1OC1OCC(O)C(O)C1O,1073.5538,[M-H]-,60.0,test,CC1OC(OC2C(O)C(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(COC7OC(CO)C(O)C(O)C7O)CC(O)C6(C)CCC45C)C3(C)C)OC(C(=O)O)C2O)C(O)C(O)C1OC1OCC(O)C(O)C1O +556854,CC1OC(OC2C(O)C(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(COC7OC(CO)C(O)C(O)C7O)CC(O)C6(C)CCC45C)C3(C)C)OC(C(=O)O)C2O)C(O)C(O)C1OC1OCC(O)C(O)C1O,1073.5538,[M-H]-,45.0,test,CC1OC(OC2C(O)C(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(COC7OC(CO)C(O)C(O)C7O)CC(O)C6(C)CCC45C)C3(C)C)OC(C(=O)O)C2O)C(O)C(O)C1OC1OCC(O)C(O)C1O +556855,CC(C)=CC1C[C@](C)(O)[C@@H]2[C@H]3CCC4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1,1073.5538,[M-H]-,20.0,test,CC(C)=CC1C[C@](C)(O)[C@@H]2[C@H]3CCC4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1 +556856,CC(C)=CC1C[C@](C)(O)[C@@H]2[C@H]3CCC4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1,1073.5538,[M-H]-,20.0,test,CC(C)=CC1C[C@](C)(O)[C@@H]2[C@H]3CCC4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1 +556857,CC(C)=CC1C[C@](C)(O)[C@@H]2[C@H]3CCC4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1,1073.5538,[M-H]-,60.0,test,CC(C)=CC1C[C@](C)(O)[C@@H]2[C@H]3CCC4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1 +556858,CC(C)=CC1C[C@](C)(O)[C@@H]2[C@H]3CCC4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1,1073.5538,[M-H]-,45.0,test,CC(C)=CC1C[C@](C)(O)[C@@H]2[C@H]3CCC4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1 +556859,CC(C)=CC1C[C@](C)(O)[C@@H]2[C@H]3CCC4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1,1073.5538,[M-H]-,60.0,test,CC(C)=CC1C[C@](C)(O)[C@@H]2[C@H]3CCC4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1 +556860,CC(C)=CC1C[C@](C)(O)[C@@H]2[C@H]3CCC4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1,1073.5538,[M-H]-,45.0,test,CC(C)=CC1C[C@](C)(O)[C@@H]2[C@H]3CCC4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1 +556861,CC1OC(OC2C(O)C(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(COC7OC(CO)C(O)C(O)C7O)CC(O)C6(C)CCC45C)C3(C)C)OC(C(=O)O)C2O)C(O)C(O)C1OC1OCC(O)C(O)C1O,1119.55928,[M+FA]-,20.0,test,CC1OC(OC2C(O)C(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(COC7OC(CO)C(O)C(O)C7O)CC(O)C6(C)CCC45C)C3(C)C)OC(C(=O)O)C2O)C(O)C(O)C1OC1OCC(O)C(O)C1O +556862,CC1OC(OC2C(O)C(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(COC7OC(CO)C(O)C(O)C7O)CC(O)C6(C)CCC45C)C3(C)C)OC(C(=O)O)C2O)C(O)C(O)C1OC1OCC(O)C(O)C1O,1119.55928,[M+FA]-,60.0,test,CC1OC(OC2C(O)C(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(COC7OC(CO)C(O)C(O)C7O)CC(O)C6(C)CCC45C)C3(C)C)OC(C(=O)O)C2O)C(O)C(O)C1OC1OCC(O)C(O)C1O +556863,CC1OC(OC2C(O)C(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(COC7OC(CO)C(O)C(O)C7O)CC(O)C6(C)CCC45C)C3(C)C)OC(C(=O)O)C2O)C(O)C(O)C1OC1OCC(O)C(O)C1O,1119.55928,[M+FA]-,20.0,test,CC1OC(OC2C(O)C(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(COC7OC(CO)C(O)C(O)C7O)CC(O)C6(C)CCC45C)C3(C)C)OC(C(=O)O)C2O)C(O)C(O)C1OC1OCC(O)C(O)C1O +556864,CC1OC(OC2C(O)C(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(COC7OC(CO)C(O)C(O)C7O)CC(O)C6(C)CCC45C)C3(C)C)OC(C(=O)O)C2O)C(O)C(O)C1OC1OCC(O)C(O)C1O,1119.55928,[M+FA]-,60.0,test,CC1OC(OC2C(O)C(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(COC7OC(CO)C(O)C(O)C7O)CC(O)C6(C)CCC45C)C3(C)C)OC(C(=O)O)C2O)C(O)C(O)C1OC1OCC(O)C(O)C1O +556865,CC1OC(OC2C(O)C(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(COC7OC(CO)C(O)C(O)C7O)CC(O)C6(C)CCC45C)C3(C)C)OC(C(=O)O)C2O)C(O)C(O)C1OC1OCC(O)C(O)C1O,1119.55928,[M+FA]-,20.0,test,CC1OC(OC2C(O)C(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(COC7OC(CO)C(O)C(O)C7O)CC(O)C6(C)CCC45C)C3(C)C)OC(C(=O)O)C2O)C(O)C(O)C1OC1OCC(O)C(O)C1O +556866,CC(C)=CC1C[C@](C)(O)[C@@H]2[C@H]3CCC4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1,1119.55928,[M+FA]-,20.0,test,CC(C)=CC1C[C@](C)(O)[C@@H]2[C@H]3CCC4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1 +556867,CC(C)=CC1C[C@](C)(O)[C@@H]2[C@H]3CCC4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1,1119.55928,[M+FA]-,60.0,test,CC(C)=CC1C[C@](C)(O)[C@@H]2[C@H]3CCC4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1 +556868,CC(C)=CC1C[C@](C)(O)[C@@H]2[C@H]3CCC4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1,1119.55928,[M+FA]-,20.0,test,CC(C)=CC1C[C@](C)(O)[C@@H]2[C@H]3CCC4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1 +556869,CC(C)=CC1C[C@](C)(O)[C@@H]2[C@H]3CCC4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1,1119.55928,[M+FA]-,60.0,test,CC(C)=CC1C[C@](C)(O)[C@@H]2[C@H]3CCC4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1 +556870,CC(C)=CC1C[C@](C)(O)[C@@H]2[C@H]3CCC4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1,1119.55928,[M+FA]-,20.0,test,CC(C)=CC1C[C@](C)(O)[C@@H]2[C@H]3CCC4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1 +556871,CC1OC(OC2C(O)C(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(COC7OC(CO)C(O)C(O)C7O)CC(O)C6(C)CCC45C)C3(C)C)OC(C(=O)O)C2O)C(O)C(O)C1OC1OCC(O)C(O)C1O,1075.56835,[M+H]+,20.0,test,CC1OC(OC2C(O)C(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(COC7OC(CO)C(O)C(O)C7O)CC(O)C6(C)CCC45C)C3(C)C)OC(C(=O)O)C2O)C(O)C(O)C1OC1OCC(O)C(O)C1O +556872,CC1OC(OC2C(O)C(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(COC7OC(CO)C(O)C(O)C7O)CC(O)C6(C)CCC45C)C3(C)C)OC(C(=O)O)C2O)C(O)C(O)C1OC1OCC(O)C(O)C1O,1075.56835,[M+H]+,20.0,test,CC1OC(OC2C(O)C(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(COC7OC(CO)C(O)C(O)C7O)CC(O)C6(C)CCC45C)C3(C)C)OC(C(=O)O)C2O)C(O)C(O)C1OC1OCC(O)C(O)C1O +556873,CC1OC(OC2C(O)C(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(COC7OC(CO)C(O)C(O)C7O)CC(O)C6(C)CCC45C)C3(C)C)OC(C(=O)O)C2O)C(O)C(O)C1OC1OCC(O)C(O)C1O,1075.56835,[M+H]+,60.0,test,CC1OC(OC2C(O)C(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(COC7OC(CO)C(O)C(O)C7O)CC(O)C6(C)CCC45C)C3(C)C)OC(C(=O)O)C2O)C(O)C(O)C1OC1OCC(O)C(O)C1O +556874,CC1OC(OC2C(O)C(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(COC7OC(CO)C(O)C(O)C7O)CC(O)C6(C)CCC45C)C3(C)C)OC(C(=O)O)C2O)C(O)C(O)C1OC1OCC(O)C(O)C1O,1075.56835,[M+H]+,15.0,test,CC1OC(OC2C(O)C(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(COC7OC(CO)C(O)C(O)C7O)CC(O)C6(C)CCC45C)C3(C)C)OC(C(=O)O)C2O)C(O)C(O)C1OC1OCC(O)C(O)C1O +556875,CC1OC(OC2C(O)C(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(COC7OC(CO)C(O)C(O)C7O)CC(O)C6(C)CCC45C)C3(C)C)OC(C(=O)O)C2O)C(O)C(O)C1OC1OCC(O)C(O)C1O,1075.56835,[M+H]+,20.0,test,CC1OC(OC2C(O)C(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(COC7OC(CO)C(O)C(O)C7O)CC(O)C6(C)CCC45C)C3(C)C)OC(C(=O)O)C2O)C(O)C(O)C1OC1OCC(O)C(O)C1O +556876,CC1OC(OC2C(O)C(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(COC7OC(CO)C(O)C(O)C7O)CC(O)C6(C)CCC45C)C3(C)C)OC(C(=O)O)C2O)C(O)C(O)C1OC1OCC(O)C(O)C1O,1075.56835,[M+H]+,60.0,test,CC1OC(OC2C(O)C(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(COC7OC(CO)C(O)C(O)C7O)CC(O)C6(C)CCC45C)C3(C)C)OC(C(=O)O)C2O)C(O)C(O)C1OC1OCC(O)C(O)C1O +556877,CC1OC(OC2C(O)C(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(COC7OC(CO)C(O)C(O)C7O)CC(O)C6(C)CCC45C)C3(C)C)OC(C(=O)O)C2O)C(O)C(O)C1OC1OCC(O)C(O)C1O,1075.56835,[M+H]+,15.0,test,CC1OC(OC2C(O)C(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(COC7OC(CO)C(O)C(O)C7O)CC(O)C6(C)CCC45C)C3(C)C)OC(C(=O)O)C2O)C(O)C(O)C1OC1OCC(O)C(O)C1O +556878,CC1OC(OC2C(O)C(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(COC7OC(CO)C(O)C(O)C7O)CC(O)C6(C)CCC45C)C3(C)C)OC(C(=O)O)C2O)C(O)C(O)C1OC1OCC(O)C(O)C1O,1075.56835,[M+H]+,20.0,test,CC1OC(OC2C(O)C(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(COC7OC(CO)C(O)C(O)C7O)CC(O)C6(C)CCC45C)C3(C)C)OC(C(=O)O)C2O)C(O)C(O)C1OC1OCC(O)C(O)C1O +556879,CC(C)=CC1C[C@](C)(O)[C@@H]2[C@H]3CCC4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1,1075.56835,[M+H]+,20.0,test,CC(C)=CC1C[C@](C)(O)[C@@H]2[C@H]3CCC4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1 +556880,CC(C)=CC1C[C@](C)(O)[C@@H]2[C@H]3CCC4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1,1075.56835,[M+H]+,20.0,test,CC(C)=CC1C[C@](C)(O)[C@@H]2[C@H]3CCC4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1 +556881,CC(C)=CC1C[C@](C)(O)[C@@H]2[C@H]3CCC4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1,1075.56835,[M+H]+,60.0,test,CC(C)=CC1C[C@](C)(O)[C@@H]2[C@H]3CCC4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1 +556882,CC(C)=CC1C[C@](C)(O)[C@@H]2[C@H]3CCC4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1,1075.56835,[M+H]+,15.0,test,CC(C)=CC1C[C@](C)(O)[C@@H]2[C@H]3CCC4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1 +556883,CC(C)=CC1C[C@](C)(O)[C@@H]2[C@H]3CCC4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1,1075.56835,[M+H]+,20.0,test,CC(C)=CC1C[C@](C)(O)[C@@H]2[C@H]3CCC4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1 +556884,CC(C)=CC1C[C@](C)(O)[C@@H]2[C@H]3CCC4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1,1075.56835,[M+H]+,60.0,test,CC(C)=CC1C[C@](C)(O)[C@@H]2[C@H]3CCC4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1 +556885,CC(C)=CC1C[C@](C)(O)[C@@H]2[C@H]3CCC4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1,1075.56835,[M+H]+,15.0,test,CC(C)=CC1C[C@](C)(O)[C@@H]2[C@H]3CCC4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1 +556886,CC(C)=CC1C[C@](C)(O)[C@@H]2[C@H]3CCC4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1,1075.56835,[M+H]+,20.0,test,CC(C)=CC1C[C@](C)(O)[C@@H]2[C@H]3CCC4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1 +556887,CC1OC(OC2C(O)C(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(COC7OC(CO)C(O)C(O)C7O)CC(O)C6(C)CCC45C)C3(C)C)OC(C(=O)O)C2O)C(O)C(O)C1OC1OCC(O)C(O)C1O,1092.5949,[M+NH4]+,20.0,test,CC1OC(OC2C(O)C(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(COC7OC(CO)C(O)C(O)C7O)CC(O)C6(C)CCC45C)C3(C)C)OC(C(=O)O)C2O)C(O)C(O)C1OC1OCC(O)C(O)C1O +556888,CC1OC(OC2C(O)C(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(COC7OC(CO)C(O)C(O)C7O)CC(O)C6(C)CCC45C)C3(C)C)OC(C(=O)O)C2O)C(O)C(O)C1OC1OCC(O)C(O)C1O,1092.5949,[M+NH4]+,20.0,test,CC1OC(OC2C(O)C(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(COC7OC(CO)C(O)C(O)C7O)CC(O)C6(C)CCC45C)C3(C)C)OC(C(=O)O)C2O)C(O)C(O)C1OC1OCC(O)C(O)C1O +556889,CC1OC(OC2C(O)C(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(COC7OC(CO)C(O)C(O)C7O)CC(O)C6(C)CCC45C)C3(C)C)OC(C(=O)O)C2O)C(O)C(O)C1OC1OCC(O)C(O)C1O,1092.5949,[M+NH4]+,60.0,test,CC1OC(OC2C(O)C(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(COC7OC(CO)C(O)C(O)C7O)CC(O)C6(C)CCC45C)C3(C)C)OC(C(=O)O)C2O)C(O)C(O)C1OC1OCC(O)C(O)C1O +556890,CC1OC(OC2C(O)C(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(COC7OC(CO)C(O)C(O)C7O)CC(O)C6(C)CCC45C)C3(C)C)OC(C(=O)O)C2O)C(O)C(O)C1OC1OCC(O)C(O)C1O,1092.5949,[M+NH4]+,15.0,test,CC1OC(OC2C(O)C(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(COC7OC(CO)C(O)C(O)C7O)CC(O)C6(C)CCC45C)C3(C)C)OC(C(=O)O)C2O)C(O)C(O)C1OC1OCC(O)C(O)C1O +556891,CC1OC(OC2C(O)C(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(COC7OC(CO)C(O)C(O)C7O)CC(O)C6(C)CCC45C)C3(C)C)OC(C(=O)O)C2O)C(O)C(O)C1OC1OCC(O)C(O)C1O,1092.5949,[M+NH4]+,20.0,test,CC1OC(OC2C(O)C(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(COC7OC(CO)C(O)C(O)C7O)CC(O)C6(C)CCC45C)C3(C)C)OC(C(=O)O)C2O)C(O)C(O)C1OC1OCC(O)C(O)C1O +556892,CC1OC(OC2C(O)C(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(COC7OC(CO)C(O)C(O)C7O)CC(O)C6(C)CCC45C)C3(C)C)OC(C(=O)O)C2O)C(O)C(O)C1OC1OCC(O)C(O)C1O,1092.5949,[M+NH4]+,60.0,test,CC1OC(OC2C(O)C(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(COC7OC(CO)C(O)C(O)C7O)CC(O)C6(C)CCC45C)C3(C)C)OC(C(=O)O)C2O)C(O)C(O)C1OC1OCC(O)C(O)C1O +556893,CC1OC(OC2C(O)C(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(COC7OC(CO)C(O)C(O)C7O)CC(O)C6(C)CCC45C)C3(C)C)OC(C(=O)O)C2O)C(O)C(O)C1OC1OCC(O)C(O)C1O,1092.5949,[M+NH4]+,15.0,test,CC1OC(OC2C(O)C(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(COC7OC(CO)C(O)C(O)C7O)CC(O)C6(C)CCC45C)C3(C)C)OC(C(=O)O)C2O)C(O)C(O)C1OC1OCC(O)C(O)C1O +556894,CC1OC(OC2C(O)C(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(COC7OC(CO)C(O)C(O)C7O)CC(O)C6(C)CCC45C)C3(C)C)OC(C(=O)O)C2O)C(O)C(O)C1OC1OCC(O)C(O)C1O,1092.5949,[M+NH4]+,20.0,test,CC1OC(OC2C(O)C(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(COC7OC(CO)C(O)C(O)C7O)CC(O)C6(C)CCC45C)C3(C)C)OC(C(=O)O)C2O)C(O)C(O)C1OC1OCC(O)C(O)C1O +556895,CC(C)=CC1C[C@](C)(O)[C@@H]2[C@H]3CCC4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1,1092.5949,[M+NH4]+,20.0,test,CC(C)=CC1C[C@](C)(O)[C@@H]2[C@H]3CCC4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1 +556896,CC(C)=CC1C[C@](C)(O)[C@@H]2[C@H]3CCC4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1,1092.5949,[M+NH4]+,20.0,test,CC(C)=CC1C[C@](C)(O)[C@@H]2[C@H]3CCC4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1 +556897,CC(C)=CC1C[C@](C)(O)[C@@H]2[C@H]3CCC4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1,1092.5949,[M+NH4]+,60.0,test,CC(C)=CC1C[C@](C)(O)[C@@H]2[C@H]3CCC4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1 +556898,CC(C)=CC1C[C@](C)(O)[C@@H]2[C@H]3CCC4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1,1092.5949,[M+NH4]+,15.0,test,CC(C)=CC1C[C@](C)(O)[C@@H]2[C@H]3CCC4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1 +556899,CC(C)=CC1C[C@](C)(O)[C@@H]2[C@H]3CCC4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1,1092.5949,[M+NH4]+,20.0,test,CC(C)=CC1C[C@](C)(O)[C@@H]2[C@H]3CCC4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1 +556900,CC(C)=CC1C[C@](C)(O)[C@@H]2[C@H]3CCC4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1,1092.5949,[M+NH4]+,60.0,test,CC(C)=CC1C[C@](C)(O)[C@@H]2[C@H]3CCC4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1 +556901,CC(C)=CC1C[C@](C)(O)[C@@H]2[C@H]3CCC4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1,1092.5949,[M+NH4]+,15.0,test,CC(C)=CC1C[C@](C)(O)[C@@H]2[C@H]3CCC4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1 +556902,CC(C)=CC1C[C@](C)(O)[C@@H]2[C@H]3CCC4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1,1092.5949,[M+NH4]+,20.0,test,CC(C)=CC1C[C@](C)(O)[C@@H]2[C@H]3CCC4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1 +556903,C[C@@H]1O[C@@H](O[C@@H]2CO[C@@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,1075.56835,[M+H]+,20.0,test,C[C@@H]1O[C@@H](O[C@@H]2CO[C@@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O +556904,C[C@@H]1O[C@@H](O[C@@H]2CO[C@@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,1075.56835,[M+H]+,20.0,test,C[C@@H]1O[C@@H](O[C@@H]2CO[C@@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O +556905,C[C@@H]1O[C@@H](O[C@@H]2CO[C@@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,1075.56835,[M+H]+,60.0,test,C[C@@H]1O[C@@H](O[C@@H]2CO[C@@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O +556906,C[C@@H]1O[C@@H](O[C@@H]2CO[C@@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,1075.56835,[M+H]+,15.0,test,C[C@@H]1O[C@@H](O[C@@H]2CO[C@@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O +556907,C[C@@H]1O[C@@H](O[C@@H]2CO[C@@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,1075.56835,[M+H]+,20.0,test,C[C@@H]1O[C@@H](O[C@@H]2CO[C@@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O +556908,C[C@@H]1O[C@@H](O[C@@H]2CO[C@@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,1092.5949,[M+NH4]+,20.0,test,C[C@@H]1O[C@@H](O[C@@H]2CO[C@@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O +556909,C[C@@H]1O[C@@H](O[C@@H]2CO[C@@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,1092.5949,[M+NH4]+,20.0,test,C[C@@H]1O[C@@H](O[C@@H]2CO[C@@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O +556910,C[C@@H]1O[C@@H](O[C@@H]2CO[C@@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,1092.5949,[M+NH4]+,60.0,test,C[C@@H]1O[C@@H](O[C@@H]2CO[C@@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O +556911,C[C@@H]1O[C@@H](O[C@@H]2CO[C@@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,1092.5949,[M+NH4]+,15.0,test,C[C@@H]1O[C@@H](O[C@@H]2CO[C@@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O +556912,C[C@@H]1O[C@@H](O[C@@H]2CO[C@@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,1092.5949,[M+NH4]+,20.0,test,C[C@@H]1O[C@@H](O[C@@H]2CO[C@@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O +556913,C[C@@H]1O[C@@H](O[C@@H]2CO[C@@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,1092.5949,[M+NH4]+,60.0,test,C[C@@H]1O[C@@H](O[C@@H]2CO[C@@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O +556914,C[C@@H]1O[C@@H](O[C@@H]2CO[C@@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,1092.5949,[M+NH4]+,15.0,test,C[C@@H]1O[C@@H](O[C@@H]2CO[C@@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O +556915,C[C@@H]1O[C@@H](O[C@@H]2CO[C@@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,1092.5949,[M+NH4]+,20.0,test,C[C@@H]1O[C@@H](O[C@@H]2CO[C@@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O +556916,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,1119.55928,[M+FA]-,20.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +556917,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,1119.55928,[M+FA]-,20.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +556918,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,1119.55928,[M+FA]-,60.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +556919,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,1119.55928,[M+FA]-,15.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +556920,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,1119.55928,[M+FA]-,20.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +556921,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,1119.55928,[M+FA]-,60.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +556922,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,1119.55928,[M+FA]-,20.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +556923,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,1119.55928,[M+FA]-,15.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +556924,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O)[C@@](C)(CO)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,1109.53048,[M+Cl]-,20.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O)[C@@](C)(CO)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O +556925,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O)[C@@](C)(CO)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,1109.53048,[M+Cl]-,30.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O)[C@@](C)(CO)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O +556926,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O)[C@@](C)(CO)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,1119.55928,[M+FA]-,20.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O)[C@@](C)(CO)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O +556927,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O)[C@@](C)(CO)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,1119.55928,[M+FA]-,20.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O)[C@@](C)(CO)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O +556928,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O)[C@@](C)(CO)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,1119.55928,[M+FA]-,60.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O)[C@@](C)(CO)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O +556929,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O)[C@@](C)(CO)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,1119.55928,[M+FA]-,15.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O)[C@@](C)(CO)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O +556930,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O)[C@@](C)(CO)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,1119.55928,[M+FA]-,20.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O)[C@@](C)(CO)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O +556931,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O)[C@@](C)(CO)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,1119.55928,[M+FA]-,60.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O)[C@@](C)(CO)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O +556932,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O)[C@@](C)(CO)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,1119.55928,[M+FA]-,20.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O)[C@@](C)(CO)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O +556933,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O)[C@@](C)(CO)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,1119.55928,[M+FA]-,15.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O)[C@@](C)(CO)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O +556934,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O)[C@@](C)(CO)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,1119.55928,[M+FA]-,20.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O)[C@@](C)(CO)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O +556935,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O)[C@@](C)(CO)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,1119.55928,[M+FA]-,60.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O)[C@@](C)(CO)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O +556936,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O)[C@@](C)(CO)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,1119.55928,[M+FA]-,20.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O)[C@@](C)(CO)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O +556937,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O)[C@@](C)(CO)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,1119.55928,[M+FA]-,20.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O)[C@@](C)(CO)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O +556938,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O)[C@@](C)(CO)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,1119.55928,[M+FA]-,60.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O)[C@@](C)(CO)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O +556939,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H]1O,1073.5538,[M-H]-,20.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H]1O +556940,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H]1O,1073.5538,[M-H]-,20.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H]1O +556941,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H]1O,1073.5538,[M-H]-,45.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H]1O +556942,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H]1O,1073.5538,[M-H]-,60.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H]1O +556943,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H]1O,1073.5538,[M-H]-,45.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H]1O +556944,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H]1O,1073.5538,[M-H]-,60.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H]1O +556945,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H]1O,1109.53048,[M+Cl]-,20.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H]1O +556946,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H]1O,1109.53048,[M+Cl]-,20.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H]1O +556947,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H]1O,1109.53048,[M+Cl]-,60.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H]1O +556948,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H]1O,1109.53048,[M+Cl]-,30.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H]1O +556949,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H]1O,1109.53048,[M+Cl]-,20.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H]1O +556950,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O)[C@@](C)(CO)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,1075.56835,[M+H]+,20.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O)[C@@](C)(CO)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O +556951,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O)[C@@](C)(CO)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,1075.56835,[M+H]+,20.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O)[C@@](C)(CO)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O +556952,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O)[C@@](C)(CO)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,1075.56835,[M+H]+,60.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O)[C@@](C)(CO)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O +556953,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O)[C@@](C)(CO)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,1075.56835,[M+H]+,15.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O)[C@@](C)(CO)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O +556954,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O)[C@@](C)(CO)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,1075.56835,[M+H]+,20.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O)[C@@](C)(CO)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O +556955,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O)[C@@](C)(CO)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,1075.56835,[M+H]+,20.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O)[C@@](C)(CO)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O +556956,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O)[C@@](C)(CO)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,1075.56835,[M+H]+,15.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O)[C@@](C)(CO)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O +556957,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O)[C@@](C)(CO)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,1075.56835,[M+H]+,60.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O)[C@@](C)(CO)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O +556958,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O)[C@@](C)(CO)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,1075.56835,[M+H]+,20.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O)[C@@](C)(CO)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O +556959,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O)[C@@](C)(CO)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,1075.56835,[M+H]+,20.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O)[C@@](C)(CO)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O +556960,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O)[C@@](C)(CO)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,1075.56835,[M+H]+,60.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O)[C@@](C)(CO)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O +556961,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O)[C@@](C)(CO)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,1075.56835,[M+H]+,15.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O)[C@@](C)(CO)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O +556962,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O)[C@@](C)(CO)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,1075.56835,[M+H]+,20.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O)[C@@](C)(CO)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O +556963,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O)[C@@](C)(CO)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,1075.56835,[M+H]+,15.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O)[C@@](C)(CO)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O +556964,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O)[C@@](C)(CO)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,1075.56835,[M+H]+,20.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O)[C@@](C)(CO)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O +556965,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O)[C@@](C)(CO)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,1075.56835,[M+H]+,60.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O)[C@@](C)(CO)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O +556966,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,1075.56835,[M+H]+,20.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +556967,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,1075.56835,[M+H]+,20.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +556968,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,1075.56835,[M+H]+,60.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +556969,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,1075.56835,[M+H]+,15.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +556970,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,1075.56835,[M+H]+,20.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +556971,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,1075.56835,[M+H]+,15.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +556972,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,1075.56835,[M+H]+,20.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +556973,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,1075.56835,[M+H]+,60.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +556974,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,1092.5949,[M+NH4]+,20.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +556975,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,1092.5949,[M+NH4]+,20.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +556976,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,1092.5949,[M+NH4]+,15.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +556977,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,1092.5949,[M+NH4]+,20.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +556978,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H]1O,1075.56835,[M+H]+,20.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H]1O +556979,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H]1O,1075.56835,[M+H]+,20.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H]1O +556980,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H]1O,1075.56835,[M+H]+,60.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H]1O +556981,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H]1O,1075.56835,[M+H]+,15.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H]1O +556982,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H]1O,1075.56835,[M+H]+,20.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H]1O +556983,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H]1O,1075.56835,[M+H]+,20.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H]1O +556984,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H]1O,1075.56835,[M+H]+,15.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H]1O +556985,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H]1O,1075.56835,[M+H]+,60.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H]1O +556986,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(CO)[C@@H]6CC[C@@]5(C)[C@]3(C)CC4)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O,1135.55419,[M+FA]-,20.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(CO)[C@@H]6CC[C@@]5(C)[C@]3(C)CC4)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O +556987,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(CO)[C@@H]6CC[C@@]5(C)[C@]3(C)CC4)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O,1135.55419,[M+FA]-,60.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(CO)[C@@H]6CC[C@@]5(C)[C@]3(C)CC4)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O +556988,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(CO)[C@@H]6CC[C@@]5(C)[C@]3(C)CC4)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O,1135.55419,[M+FA]-,20.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(CO)[C@@H]6CC[C@@]5(C)[C@]3(C)CC4)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O +556989,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(CO)[C@@H]6CC[C@@]5(C)[C@]3(C)CC4)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O,1135.55419,[M+FA]-,60.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(CO)[C@@H]6CC[C@@]5(C)[C@]3(C)CC4)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O +556990,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(CO)[C@@H]6CC[C@@]5(C)[C@]3(C)CC4)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O,1135.55419,[M+FA]-,20.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(CO)[C@@H]6CC[C@@]5(C)[C@]3(C)CC4)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O +556991,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(CO)[C@@H]6CC[C@@]5(C)[C@]3(C)CC4)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O,1091.56327,[M+H]+,20.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(CO)[C@@H]6CC[C@@]5(C)[C@]3(C)CC4)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O +556992,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(CO)[C@@H]6CC[C@@]5(C)[C@]3(C)CC4)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O,1091.56327,[M+H]+,20.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(CO)[C@@H]6CC[C@@]5(C)[C@]3(C)CC4)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O +556993,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(CO)[C@@H]6CC[C@@]5(C)[C@]3(C)CC4)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O,1091.56327,[M+H]+,60.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(CO)[C@@H]6CC[C@@]5(C)[C@]3(C)CC4)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O +556994,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(CO)[C@@H]6CC[C@@]5(C)[C@]3(C)CC4)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O,1091.56327,[M+H]+,15.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(CO)[C@@H]6CC[C@@]5(C)[C@]3(C)CC4)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O +556995,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(CO)[C@@H]6CC[C@@]5(C)[C@]3(C)CC4)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O,1091.56327,[M+H]+,20.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(CO)[C@@H]6CC[C@@]5(C)[C@]3(C)CC4)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O +556996,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(CO)[C@@H]6CC[C@@]5(C)[C@]3(C)CC4)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O,1091.56327,[M+H]+,20.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(CO)[C@@H]6CC[C@@]5(C)[C@]3(C)CC4)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O +556997,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(CO)[C@@H]6CC[C@@]5(C)[C@]3(C)CC4)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O,1091.56327,[M+H]+,60.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(CO)[C@@H]6CC[C@@]5(C)[C@]3(C)CC4)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O +556998,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(CO)[C@@H]6CC[C@@]5(C)[C@]3(C)CC4)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O,1091.56327,[M+H]+,15.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(CO)[C@@H]6CC[C@@]5(C)[C@]3(C)CC4)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O +556999,CC(CCC(OC1OCC(O)C(O)C1O)C(C)(C)OC1OC(CO)C(O)C(O)C1O)C1CC[C@@]2(C)C3C(O)CC4C(C)(C)C(OC5OC(CO)C(OC6OC(CO)C(O)C(O)C6O)C(O)C5O)CC(O)[C@@]45C[C@@]35CC[C@]12C,1155.58041,[M+FA]-,20.0,test,CC(CCC(OC1OCC(O)C(O)C1O)C(C)(C)OC1OC(CO)C(O)C(O)C1O)C1CC[C@@]2(C)C3C(O)CC4C(C)(C)C(OC5OC(CO)C(OC6OC(CO)C(O)C(O)C6O)C(O)C5O)CC(O)[C@@]45C[C@@]35CC[C@]12C +557000,CC(CCC(OC1OCC(O)C(O)C1O)C(C)(C)OC1OC(CO)C(O)C(O)C1O)C1CC[C@@]2(C)C3C(O)CC4C(C)(C)C(OC5OC(CO)C(OC6OC(CO)C(O)C(O)C6O)C(O)C5O)CC(O)[C@@]45C[C@@]35CC[C@]12C,1155.58041,[M+FA]-,60.0,test,CC(CCC(OC1OCC(O)C(O)C1O)C(C)(C)OC1OC(CO)C(O)C(O)C1O)C1CC[C@@]2(C)C3C(O)CC4C(C)(C)C(OC5OC(CO)C(OC6OC(CO)C(O)C(O)C6O)C(O)C5O)CC(O)[C@@]45C[C@@]35CC[C@]12C +557001,C[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H]5CC[C@]43C)[C@H]2O)CO1,1155.58041,[M+FA]-,20.0,test,C[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H]5CC[C@]43C)[C@H]2O)CO1 +557002,C[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H]5CC[C@]43C)[C@H]2O)CO1,1155.58041,[M+FA]-,60.0,test,C[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H]5CC[C@]43C)[C@H]2O)CO1 +557003,C[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H]5CC[C@]43C)[C@H]2O)CO1,1155.58041,[M+FA]-,60.0,test,C[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H]5CC[C@]43C)[C@H]2O)CO1 +557004,C[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H]5CC[C@]43C)[C@H]2O)CO1,1111.58948,[M+H]+,20.0,test,C[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H]5CC[C@]43C)[C@H]2O)CO1 +557005,C[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H]5CC[C@]43C)[C@H]2O)CO1,1111.58948,[M+H]+,20.0,test,C[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H]5CC[C@]43C)[C@H]2O)CO1 +557006,C[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H]5CC[C@]43C)[C@H]2O)CO1,1111.58948,[M+H]+,60.0,test,C[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H]5CC[C@]43C)[C@H]2O)CO1 +557007,C[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H]5CC[C@]43C)[C@H]2O)CO1,1111.58948,[M+H]+,15.0,test,C[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H]5CC[C@]43C)[C@H]2O)CO1 +557008,C[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H]5CC[C@]43C)[C@H]2O)CO1,1111.58948,[M+H]+,20.0,test,C[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H]5CC[C@]43C)[C@H]2O)CO1 +557009,C[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H]5CC[C@]43C)[C@H]2O)CO1,1111.58948,[M+H]+,60.0,test,C[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H]5CC[C@]43C)[C@H]2O)CO1 +557010,C[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H]5CC[C@]43C)[C@H]2O)CO1,1111.58948,[M+H]+,20.0,test,C[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H]5CC[C@]43C)[C@H]2O)CO1 +557011,C[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H]5CC[C@]43C)[C@H]2O)CO1,1111.58948,[M+H]+,15.0,test,C[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H]5CC[C@]43C)[C@H]2O)CO1 +557012,C/C=C(\C)C(=O)OCC1OC(OC2OC(COC(=O)/C(C)=C/C)C(OC3OC(CO)C(OC(=O)/C(C)=C/C)C(OC(=O)/C(C)=C/C)C3O)C(O)C2O)C(O)C(O)C1OC1OC(CO)C(OC(=O)/C(C)=C/C)C(OC(=O)/C(C)=C/C)C1O,1203.47125,[M+FA]-,20.0,test,C/C=C(\C)C(=O)OCC1OC(OC2OC(COC(=O)/C(C)=C/C)C(OC3OC(CO)C(OC(=O)/C(C)=C/C)C(OC(=O)/C(C)=C/C)C3O)C(O)C2O)C(O)C(O)C1OC1OC(CO)C(OC(=O)/C(C)=C/C)C(OC(=O)/C(C)=C/C)C1O +557013,C/C=C(\C)C(=O)OCC1OC(OC2OC(COC(=O)/C(C)=C/C)C(OC3OC(CO)C(OC(=O)/C(C)=C/C)C(OC(=O)/C(C)=C/C)C3O)C(O)C2O)C(O)C(O)C1OC1OC(CO)C(OC(=O)/C(C)=C/C)C(OC(=O)/C(C)=C/C)C1O,1203.47125,[M+FA]-,20.0,test,C/C=C(\C)C(=O)OCC1OC(OC2OC(COC(=O)/C(C)=C/C)C(OC3OC(CO)C(OC(=O)/C(C)=C/C)C(OC(=O)/C(C)=C/C)C3O)C(O)C2O)C(O)C(O)C1OC1OC(CO)C(OC(=O)/C(C)=C/C)C(OC(=O)/C(C)=C/C)C1O +557014,C/C=C(\C)C(=O)OCC1OC(OC2OC(COC(=O)/C(C)=C/C)C(OC3OC(CO)C(OC(=O)/C(C)=C/C)C(OC(=O)/C(C)=C/C)C3O)C(O)C2O)C(O)C(O)C1OC1OC(CO)C(OC(=O)/C(C)=C/C)C(OC(=O)/C(C)=C/C)C1O,1203.47125,[M+FA]-,60.0,test,C/C=C(\C)C(=O)OCC1OC(OC2OC(COC(=O)/C(C)=C/C)C(OC3OC(CO)C(OC(=O)/C(C)=C/C)C(OC(=O)/C(C)=C/C)C3O)C(O)C2O)C(O)C(O)C1OC1OC(CO)C(OC(=O)/C(C)=C/C)C(OC(=O)/C(C)=C/C)C1O +557015,C/C=C(\C)C(=O)OCC1OC(OC2OC(COC(=O)/C(C)=C/C)C(OC3OC(CO)C(OC(=O)/C(C)=C/C)C(OC(=O)/C(C)=C/C)C3O)C(O)C2O)C(O)C(O)C1OC1OC(CO)C(OC(=O)/C(C)=C/C)C(OC(=O)/C(C)=C/C)C1O,1203.47125,[M+FA]-,20.0,test,C/C=C(\C)C(=O)OCC1OC(OC2OC(COC(=O)/C(C)=C/C)C(OC3OC(CO)C(OC(=O)/C(C)=C/C)C(OC(=O)/C(C)=C/C)C3O)C(O)C2O)C(O)C(O)C1OC1OC(CO)C(OC(=O)/C(C)=C/C)C(OC(=O)/C(C)=C/C)C1O +557016,C/C=C(\C)C(=O)OCC1OC(OC2OC(COC(=O)/C(C)=C/C)C(OC3OC(CO)C(OC(=O)/C(C)=C/C)C(OC(=O)/C(C)=C/C)C3O)C(O)C2O)C(O)C(O)C1OC1OC(CO)C(OC(=O)/C(C)=C/C)C(OC(=O)/C(C)=C/C)C1O,1203.47125,[M+FA]-,60.0,test,C/C=C(\C)C(=O)OCC1OC(OC2OC(COC(=O)/C(C)=C/C)C(OC3OC(CO)C(OC(=O)/C(C)=C/C)C(OC(=O)/C(C)=C/C)C3O)C(O)C2O)C(O)C(O)C1OC1OC(CO)C(OC(=O)/C(C)=C/C)C(OC(=O)/C(C)=C/C)C1O +557017,C/C=C(\C)C(=O)OCC1OC(OC2OC(COC(=O)/C(C)=C/C)C(OC3OC(CO)C(OC(=O)/C(C)=C/C)C(OC(=O)/C(C)=C/C)C3O)C(O)C2O)C(O)C(O)C1OC1OC(CO)C(OC(=O)/C(C)=C/C)C(OC(=O)/C(C)=C/C)C1O,1203.47125,[M+FA]-,20.0,test,C/C=C(\C)C(=O)OCC1OC(OC2OC(COC(=O)/C(C)=C/C)C(OC3OC(CO)C(OC(=O)/C(C)=C/C)C(OC(=O)/C(C)=C/C)C3O)C(O)C2O)C(O)C(O)C1OC1OC(CO)C(OC(=O)/C(C)=C/C)C(OC(=O)/C(C)=C/C)C1O +557018,C/C=C(\C)C(=O)OCC1OC(OC2OC(COC(=O)/C(C)=C/C)C(OC3OC(CO)C(OC(=O)/C(C)=C/C)C(OC(=O)/C(C)=C/C)C3O)C(O)C2O)C(O)C(O)C1OC1OC(CO)C(OC(=O)/C(C)=C/C)C(OC(=O)/C(C)=C/C)C1O,1159.48032,[M+H]+,20.0,test,C/C=C(\C)C(=O)OCC1OC(OC2OC(COC(=O)/C(C)=C/C)C(OC3OC(CO)C(OC(=O)/C(C)=C/C)C(OC(=O)/C(C)=C/C)C3O)C(O)C2O)C(O)C(O)C1OC1OC(CO)C(OC(=O)/C(C)=C/C)C(OC(=O)/C(C)=C/C)C1O +557019,C/C=C(\C)C(=O)OCC1OC(OC2OC(COC(=O)/C(C)=C/C)C(OC3OC(CO)C(OC(=O)/C(C)=C/C)C(OC(=O)/C(C)=C/C)C3O)C(O)C2O)C(O)C(O)C1OC1OC(CO)C(OC(=O)/C(C)=C/C)C(OC(=O)/C(C)=C/C)C1O,1159.48032,[M+H]+,20.0,test,C/C=C(\C)C(=O)OCC1OC(OC2OC(COC(=O)/C(C)=C/C)C(OC3OC(CO)C(OC(=O)/C(C)=C/C)C(OC(=O)/C(C)=C/C)C3O)C(O)C2O)C(O)C(O)C1OC1OC(CO)C(OC(=O)/C(C)=C/C)C(OC(=O)/C(C)=C/C)C1O +557020,C/C=C(\C)C(=O)OCC1OC(OC2OC(COC(=O)/C(C)=C/C)C(OC3OC(CO)C(OC(=O)/C(C)=C/C)C(OC(=O)/C(C)=C/C)C3O)C(O)C2O)C(O)C(O)C1OC1OC(CO)C(OC(=O)/C(C)=C/C)C(OC(=O)/C(C)=C/C)C1O,1159.48032,[M+H]+,15.0,test,C/C=C(\C)C(=O)OCC1OC(OC2OC(COC(=O)/C(C)=C/C)C(OC3OC(CO)C(OC(=O)/C(C)=C/C)C(OC(=O)/C(C)=C/C)C3O)C(O)C2O)C(O)C(O)C1OC1OC(CO)C(OC(=O)/C(C)=C/C)C(OC(=O)/C(C)=C/C)C1O +557021,C/C=C(\C)C(=O)OCC1OC(OC2OC(COC(=O)/C(C)=C/C)C(OC3OC(CO)C(OC(=O)/C(C)=C/C)C(OC(=O)/C(C)=C/C)C3O)C(O)C2O)C(O)C(O)C1OC1OC(CO)C(OC(=O)/C(C)=C/C)C(OC(=O)/C(C)=C/C)C1O,1159.48032,[M+H]+,20.0,test,C/C=C(\C)C(=O)OCC1OC(OC2OC(COC(=O)/C(C)=C/C)C(OC3OC(CO)C(OC(=O)/C(C)=C/C)C(OC(=O)/C(C)=C/C)C3O)C(O)C2O)C(O)C(O)C1OC1OC(CO)C(OC(=O)/C(C)=C/C)C(OC(=O)/C(C)=C/C)C1O +557022,C/C=C(\C)C(=O)OCC1OC(OC2OC(COC(=O)/C(C)=C/C)C(OC3OC(CO)C(OC(=O)/C(C)=C/C)C(OC(=O)/C(C)=C/C)C3O)C(O)C2O)C(O)C(O)C1OC1OC(CO)C(OC(=O)/C(C)=C/C)C(OC(=O)/C(C)=C/C)C1O,1176.50687,[M+NH4]+,20.0,test,C/C=C(\C)C(=O)OCC1OC(OC2OC(COC(=O)/C(C)=C/C)C(OC3OC(CO)C(OC(=O)/C(C)=C/C)C(OC(=O)/C(C)=C/C)C3O)C(O)C2O)C(O)C(O)C1OC1OC(CO)C(OC(=O)/C(C)=C/C)C(OC(=O)/C(C)=C/C)C1O +557023,C/C=C(\C)C(=O)OCC1OC(OC2OC(COC(=O)/C(C)=C/C)C(OC3OC(CO)C(OC(=O)/C(C)=C/C)C(OC(=O)/C(C)=C/C)C3O)C(O)C2O)C(O)C(O)C1OC1OC(CO)C(OC(=O)/C(C)=C/C)C(OC(=O)/C(C)=C/C)C1O,1176.50687,[M+NH4]+,20.0,test,C/C=C(\C)C(=O)OCC1OC(OC2OC(COC(=O)/C(C)=C/C)C(OC3OC(CO)C(OC(=O)/C(C)=C/C)C(OC(=O)/C(C)=C/C)C3O)C(O)C2O)C(O)C(O)C1OC1OC(CO)C(OC(=O)/C(C)=C/C)C(OC(=O)/C(C)=C/C)C1O +557024,C/C=C(\C)C(=O)OCC1OC(OC2OC(COC(=O)/C(C)=C/C)C(OC3OC(CO)C(OC(=O)/C(C)=C/C)C(OC(=O)/C(C)=C/C)C3O)C(O)C2O)C(O)C(O)C1OC1OC(CO)C(OC(=O)/C(C)=C/C)C(OC(=O)/C(C)=C/C)C1O,1176.50687,[M+NH4]+,60.0,test,C/C=C(\C)C(=O)OCC1OC(OC2OC(COC(=O)/C(C)=C/C)C(OC3OC(CO)C(OC(=O)/C(C)=C/C)C(OC(=O)/C(C)=C/C)C3O)C(O)C2O)C(O)C(O)C1OC1OC(CO)C(OC(=O)/C(C)=C/C)C(OC(=O)/C(C)=C/C)C1O +557025,C/C=C(\C)C(=O)OCC1OC(OC2OC(COC(=O)/C(C)=C/C)C(OC3OC(CO)C(OC(=O)/C(C)=C/C)C(OC(=O)/C(C)=C/C)C3O)C(O)C2O)C(O)C(O)C1OC1OC(CO)C(OC(=O)/C(C)=C/C)C(OC(=O)/C(C)=C/C)C1O,1176.50687,[M+NH4]+,15.0,test,C/C=C(\C)C(=O)OCC1OC(OC2OC(COC(=O)/C(C)=C/C)C(OC3OC(CO)C(OC(=O)/C(C)=C/C)C(OC(=O)/C(C)=C/C)C3O)C(O)C2O)C(O)C(O)C1OC1OC(CO)C(OC(=O)/C(C)=C/C)C(OC(=O)/C(C)=C/C)C1O +557026,C/C=C(\C)C(=O)OCC1OC(OC2OC(COC(=O)/C(C)=C/C)C(OC3OC(CO)C(OC(=O)/C(C)=C/C)C(OC(=O)/C(C)=C/C)C3O)C(O)C2O)C(O)C(O)C1OC1OC(CO)C(OC(=O)/C(C)=C/C)C(OC(=O)/C(C)=C/C)C1O,1176.50687,[M+NH4]+,20.0,test,C/C=C(\C)C(=O)OCC1OC(OC2OC(COC(=O)/C(C)=C/C)C(OC3OC(CO)C(OC(=O)/C(C)=C/C)C(OC(=O)/C(C)=C/C)C3O)C(O)C2O)C(O)C(O)C1OC1OC(CO)C(OC(=O)/C(C)=C/C)C(OC(=O)/C(C)=C/C)C1O +557027,CC1OC(OC2C(OC3C(OC4C(OC5CCC6(C)C(CCC7(C)C6CC=C6C8CC(C)(C(=O)O)CCC8(C)CCC67C)C5(C)CO)OC(C(=O)O)C(O)C4O)OC(C(=O)O)C(O)C3O)OC(C(=O)O)C(O)C2O)C(O)C(O)C1O,1145.50216,[M-H]-,20.0,test,CC1OC(OC2C(OC3C(OC4C(OC5CCC6(C)C(CCC7(C)C6CC=C6C8CC(C)(C(=O)O)CCC8(C)CCC67C)C5(C)CO)OC(C(=O)O)C(O)C4O)OC(C(=O)O)C(O)C3O)OC(C(=O)O)C(O)C2O)C(O)C(O)C1O +557028,CC1OC(OC2C(OC3C(OC4C(OC5CCC6(C)C(CCC7(C)C6CC=C6C8CC(C)(C(=O)O)CCC8(C)CCC67C)C5(C)CO)OC(C(=O)O)C(O)C4O)OC(C(=O)O)C(O)C3O)OC(C(=O)O)C(O)C2O)C(O)C(O)C1O,1145.50216,[M-H]-,20.0,test,CC1OC(OC2C(OC3C(OC4C(OC5CCC6(C)C(CCC7(C)C6CC=C6C8CC(C)(C(=O)O)CCC8(C)CCC67C)C5(C)CO)OC(C(=O)O)C(O)C4O)OC(C(=O)O)C(O)C3O)OC(C(=O)O)C(O)C2O)C(O)C(O)C1O +557029,CC1OC(OC2C(OC3C(OC4C(OC5CCC6(C)C(CCC7(C)C6CC=C6C8CC(C)(C(=O)O)CCC8(C)CCC67C)C5(C)CO)OC(C(=O)O)C(O)C4O)OC(C(=O)O)C(O)C3O)OC(C(=O)O)C(O)C2O)C(O)C(O)C1O,1145.50216,[M-H]-,60.0,test,CC1OC(OC2C(OC3C(OC4C(OC5CCC6(C)C(CCC7(C)C6CC=C6C8CC(C)(C(=O)O)CCC8(C)CCC67C)C5(C)CO)OC(C(=O)O)C(O)C4O)OC(C(=O)O)C(O)C3O)OC(C(=O)O)C(O)C2O)C(O)C(O)C1O +557030,CC1OC(OC2C(OC3C(OC4C(OC5CCC6(C)C(CCC7(C)C6CC=C6C8CC(C)(C(=O)O)CCC8(C)CCC67C)C5(C)CO)OC(C(=O)O)C(O)C4O)OC(C(=O)O)C(O)C3O)OC(C(=O)O)C(O)C2O)C(O)C(O)C1O,1145.50216,[M-H]-,45.0,test,CC1OC(OC2C(OC3C(OC4C(OC5CCC6(C)C(CCC7(C)C6CC=C6C8CC(C)(C(=O)O)CCC8(C)CCC67C)C5(C)CO)OC(C(=O)O)C(O)C4O)OC(C(=O)O)C(O)C3O)OC(C(=O)O)C(O)C2O)C(O)C(O)C1O +557031,CC1OC(OC2C(OC3C(OC4C(OC5CCC6(C)C(CCC7(C)C6CC=C6C8CC(C)(C(=O)O)CCC8(C)CCC67C)C5(C)CO)OC(C(=O)O)C(O)C4O)OC(C(=O)O)C(O)C3O)OC(C(=O)O)C(O)C2O)C(O)C(O)C1O,1145.50216,[M-H]-,60.0,test,CC1OC(OC2C(OC3C(OC4C(OC5CCC6(C)C(CCC7(C)C6CC=C6C8CC(C)(C(=O)O)CCC8(C)CCC67C)C5(C)CO)OC(C(=O)O)C(O)C4O)OC(C(=O)O)C(O)C3O)OC(C(=O)O)C(O)C2O)C(O)C(O)C1O +557032,CC1OC(OC2C(OC3C(OC4C(OC5CCC6(C)C(CCC7(C)C6CC=C6C8CC(C)(C(=O)O)CCC8(C)CCC67C)C5(C)CO)OC(C(=O)O)C(O)C4O)OC(C(=O)O)C(O)C3O)OC(C(=O)O)C(O)C2O)C(O)C(O)C1O,1145.50216,[M-H]-,45.0,test,CC1OC(OC2C(OC3C(OC4C(OC5CCC6(C)C(CCC7(C)C6CC=C6C8CC(C)(C(=O)O)CCC8(C)CCC67C)C5(C)CO)OC(C(=O)O)C(O)C4O)OC(C(=O)O)C(O)C3O)OC(C(=O)O)C(O)C2O)C(O)C(O)C1O +557033,CC1OC(OC2C(OC3C(OC4C(OC5CCC6(C)C(CCC7(C)C6CC=C6C8CC(C)(C(=O)O)CCC8(C)CCC67C)C5(C)CO)OC(C(=O)O)C(O)C4O)OC(C(=O)O)C(O)C3O)OC(C(=O)O)C(O)C2O)C(O)C(O)C1O,1164.54326,[M+NH4]+,20.0,test,CC1OC(OC2C(OC3C(OC4C(OC5CCC6(C)C(CCC7(C)C6CC=C6C8CC(C)(C(=O)O)CCC8(C)CCC67C)C5(C)CO)OC(C(=O)O)C(O)C4O)OC(C(=O)O)C(O)C3O)OC(C(=O)O)C(O)C2O)C(O)C(O)C1O +557034,CC1OC(OC2C(OC3C(OC4C(OC5CCC6(C)C(CCC7(C)C6CC=C6C8CC(C)(C(=O)O)CCC8(C)CCC67C)C5(C)CO)OC(C(=O)O)C(O)C4O)OC(C(=O)O)C(O)C3O)OC(C(=O)O)C(O)C2O)C(O)C(O)C1O,1164.54326,[M+NH4]+,20.0,test,CC1OC(OC2C(OC3C(OC4C(OC5CCC6(C)C(CCC7(C)C6CC=C6C8CC(C)(C(=O)O)CCC8(C)CCC67C)C5(C)CO)OC(C(=O)O)C(O)C4O)OC(C(=O)O)C(O)C3O)OC(C(=O)O)C(O)C2O)C(O)C(O)C1O +557035,CC1OC(OC2C(OC3C(OC4C(OC5CCC6(C)C(CCC7(C)C6CC=C6C8CC(C)(C(=O)O)CCC8(C)CCC67C)C5(C)CO)OC(C(=O)O)C(O)C4O)OC(C(=O)O)C(O)C3O)OC(C(=O)O)C(O)C2O)C(O)C(O)C1O,1164.54326,[M+NH4]+,60.0,test,CC1OC(OC2C(OC3C(OC4C(OC5CCC6(C)C(CCC7(C)C6CC=C6C8CC(C)(C(=O)O)CCC8(C)CCC67C)C5(C)CO)OC(C(=O)O)C(O)C4O)OC(C(=O)O)C(O)C3O)OC(C(=O)O)C(O)C2O)C(O)C(O)C1O +557036,CC1OC(OC2C(OC3C(OC4C(OC5CCC6(C)C(CCC7(C)C6CC=C6C8CC(C)(C(=O)O)CCC8(C)CCC67C)C5(C)CO)OC(C(=O)O)C(O)C4O)OC(C(=O)O)C(O)C3O)OC(C(=O)O)C(O)C2O)C(O)C(O)C1O,1164.54326,[M+NH4]+,15.0,test,CC1OC(OC2C(OC3C(OC4C(OC5CCC6(C)C(CCC7(C)C6CC=C6C8CC(C)(C(=O)O)CCC8(C)CCC67C)C5(C)CO)OC(C(=O)O)C(O)C4O)OC(C(=O)O)C(O)C3O)OC(C(=O)O)C(O)C2O)C(O)C(O)C1O +557037,CC1OC(OC2C(OC3C(OC4C(OC5CCC6(C)C(CCC7(C)C6CC=C6C8CC(C)(C(=O)O)CCC8(C)CCC67C)C5(C)CO)OC(C(=O)O)C(O)C4O)OC(C(=O)O)C(O)C3O)OC(C(=O)O)C(O)C2O)C(O)C(O)C1O,1164.54326,[M+NH4]+,20.0,test,CC1OC(OC2C(OC3C(OC4C(OC5CCC6(C)C(CCC7(C)C6CC=C6C8CC(C)(C(=O)O)CCC8(C)CCC67C)C5(C)CO)OC(C(=O)O)C(O)C4O)OC(C(=O)O)C(O)C3O)OC(C(=O)O)C(O)C2O)C(O)C(O)C1O +557038,C/C=C(\C)C(=O)OC1CC2C(CC=C3CC(OC4CC(OC)C(OC5CC(OC)C(OC6CC(OC)C(OC7CC(OC)C(O)C(C)O7)C(C)O6)C(C)O5)C(C)O4)CCC32C)C2(O)CCC(C(C)=O)C12C,1024.62032,[M+NH4]+,20.0,test,C/C=C(\C)C(=O)OC1CC2C(CC=C3CC(OC4CC(OC)C(OC5CC(OC)C(OC6CC(OC)C(OC7CC(OC)C(O)C(C)O7)C(C)O6)C(C)O5)C(C)O4)CCC32C)C2(O)CCC(C(C)=O)C12C +557039,C/C=C(\C)C(=O)OC1CC2C(CC=C3CC(OC4CC(OC)C(OC5CC(OC)C(OC6CC(OC)C(OC7CC(OC)C(O)C(C)O7)C(C)O6)C(C)O5)C(C)O4)CCC32C)C2(O)CCC(C(C)=O)C12C,1024.62032,[M+NH4]+,20.0,test,C/C=C(\C)C(=O)OC1CC2C(CC=C3CC(OC4CC(OC)C(OC5CC(OC)C(OC6CC(OC)C(OC7CC(OC)C(O)C(C)O7)C(C)O6)C(C)O5)C(C)O4)CCC32C)C2(O)CCC(C(C)=O)C12C +557040,C/C=C(\C)C(=O)OC1CC2C(CC=C3CC(OC4CC(OC)C(OC5CC(OC)C(OC6CC(OC)C(OC7CC(OC)C(O)C(C)O7)C(C)O6)C(C)O5)C(C)O4)CCC32C)C2(O)CCC(C(C)=O)C12C,1024.62032,[M+NH4]+,60.0,test,C/C=C(\C)C(=O)OC1CC2C(CC=C3CC(OC4CC(OC)C(OC5CC(OC)C(OC6CC(OC)C(OC7CC(OC)C(O)C(C)O7)C(C)O6)C(C)O5)C(C)O4)CCC32C)C2(O)CCC(C(C)=O)C12C +557041,C/C=C(\C)C(=O)OC1CC2C(CC=C3CC(OC4CC(OC)C(OC5CC(OC)C(OC6CC(OC)C(OC7CC(OC)C(O)C(C)O7)C(C)O6)C(C)O5)C(C)O4)CCC32C)C2(O)CCC(C(C)=O)C12C,1024.62032,[M+NH4]+,15.0,test,C/C=C(\C)C(=O)OC1CC2C(CC=C3CC(OC4CC(OC)C(OC5CC(OC)C(OC6CC(OC)C(OC7CC(OC)C(O)C(C)O7)C(C)O6)C(C)O5)C(C)O4)CCC32C)C2(O)CCC(C(C)=O)C12C +557042,C/C=C(\C)C(=O)OC1CC2C(CC=C3CC(OC4CC(OC)C(OC5CC(OC)C(OC6CC(OC)C(OC7CC(OC)C(O)C(C)O7)C(C)O6)C(C)O5)C(C)O4)CCC32C)C2(O)CCC(C(C)=O)C12C,1024.62032,[M+NH4]+,20.0,test,C/C=C(\C)C(=O)OC1CC2C(CC=C3CC(OC4CC(OC)C(OC5CC(OC)C(OC6CC(OC)C(OC7CC(OC)C(O)C(C)O7)C(C)O6)C(C)O5)C(C)O4)CCC32C)C2(O)CCC(C(C)=O)C12C +557043,C/C=C(\C)C(=O)OC1CC2C(CC=C3CC(OC4CC(OC)C(OC5CC(OC)C(OC6CC(OC)C(OC7CC(OC)C(O)C(C)O7)C(C)O6)C(C)O5)C(C)O4)CCC32C)C2(O)CCC(C(C)=O)C12C,1024.62032,[M+NH4]+,20.0,test,C/C=C(\C)C(=O)OC1CC2C(CC=C3CC(OC4CC(OC)C(OC5CC(OC)C(OC6CC(OC)C(OC7CC(OC)C(O)C(C)O7)C(C)O6)C(C)O5)C(C)O4)CCC32C)C2(O)CCC(C(C)=O)C12C +557044,C/C=C(\C)C(=O)OC1CC2C(CC=C3CC(OC4CC(OC)C(OC5CC(OC)C(OC6CC(OC)C(OC7CC(OC)C(O)C(C)O7)C(C)O6)C(C)O5)C(C)O4)CCC32C)C2(O)CCC(C(C)=O)C12C,1024.62032,[M+NH4]+,20.0,test,C/C=C(\C)C(=O)OC1CC2C(CC=C3CC(OC4CC(OC)C(OC5CC(OC)C(OC6CC(OC)C(OC7CC(OC)C(O)C(C)O7)C(C)O6)C(C)O5)C(C)O4)CCC32C)C2(O)CCC(C(C)=O)C12C +557045,C/C=C(\C)C(=O)OC1CC2C(CC=C3CC(OC4CC(OC)C(OC5CC(OC)C(OC6CC(OC)C(OC7CC(OC)C(O)C(C)O7)C(C)O6)C(C)O5)C(C)O4)CCC32C)C2(O)CCC(C(C)=O)C12C,1024.62032,[M+NH4]+,60.0,test,C/C=C(\C)C(=O)OC1CC2C(CC=C3CC(OC4CC(OC)C(OC5CC(OC)C(OC6CC(OC)C(OC7CC(OC)C(O)C(C)O7)C(C)O6)C(C)O5)C(C)O4)CCC32C)C2(O)CCC(C(C)=O)C12C +557046,C/C=C(\C)C(=O)OC1CC2C(CC=C3CC(OC4CC(OC)C(OC5CC(OC)C(OC6CC(OC)C(OC7CC(OC)C(O)C(C)O7)C(C)O6)C(C)O5)C(C)O4)CCC32C)C2(O)CCC(C(C)=O)C12C,1024.62032,[M+NH4]+,15.0,test,C/C=C(\C)C(=O)OC1CC2C(CC=C3CC(OC4CC(OC)C(OC5CC(OC)C(OC6CC(OC)C(OC7CC(OC)C(O)C(C)O7)C(C)O6)C(C)O5)C(C)O4)CCC32C)C2(O)CCC(C(C)=O)C12C +557047,C/C=C(\C)C(=O)OC1CC2C(CC=C3CC(OC4CC(OC)C(OC5CC(OC)C(OC6CC(OC)C(OC7CC(OC)C(O)C(C)O7)C(C)O6)C(C)O5)C(C)O4)CCC32C)C2(O)CCC(C(C)=O)C12C,1024.62032,[M+NH4]+,20.0,test,C/C=C(\C)C(=O)OC1CC2C(CC=C3CC(OC4CC(OC)C(OC5CC(OC)C(OC6CC(OC)C(OC7CC(OC)C(O)C(C)O7)C(C)O6)C(C)O5)C(C)O4)CCC32C)C2(O)CCC(C(C)=O)C12C +557048,C/C=C(\C)C(=O)OC1CC2C(CC=C3CC(OC4CC(OC)C(OC5CC(OC)C(OC6CC(OC)C(OC7CC(OC)C(O)C(C)O7)C(C)O6)C(C)O5)C(C)O4)CCC32C)C2(O)CCC(C(C)=O)C12C,1024.62032,[M+NH4]+,60.0,test,C/C=C(\C)C(=O)OC1CC2C(CC=C3CC(OC4CC(OC)C(OC5CC(OC)C(OC6CC(OC)C(OC7CC(OC)C(O)C(C)O7)C(C)O6)C(C)O5)C(C)O4)CCC32C)C2(O)CCC(C(C)=O)C12C +557049,C/C=C(\C)C(=O)OC1CC2C(CC=C3CC(OC4CC(OC)C(OC5CC(OC)C(OC6CC(OC)C(OC7CC(OC)C(O)C(C)O7)C(C)O6)C(C)O5)C(C)O4)CCC32C)C2(O)CCC(C(C)=O)C12C,1024.62032,[M+NH4]+,15.0,test,C/C=C(\C)C(=O)OC1CC2C(CC=C3CC(OC4CC(OC)C(OC5CC(OC)C(OC6CC(OC)C(OC7CC(OC)C(O)C(C)O7)C(C)O6)C(C)O5)C(C)O4)CCC32C)C2(O)CCC(C(C)=O)C12C +557050,C/C=C(\C)C(=O)OC1CC2C(CC=C3CC(OC4CC(OC)C(OC5CC(OC)C(OC6CC(OC)C(OC7CC(OC)C(O)C(C)O7)C(C)O6)C(C)O5)C(C)O4)CCC32C)C2(O)CCC(C(C)=O)C12C,1024.62032,[M+NH4]+,20.0,test,C/C=C(\C)C(=O)OC1CC2C(CC=C3CC(OC4CC(OC)C(OC5CC(OC)C(OC6CC(OC)C(OC7CC(OC)C(O)C(C)O7)C(C)O6)C(C)O5)C(C)O4)CCC32C)C2(O)CCC(C(C)=O)C12C +557051,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)C45CCC6(C)C(=CCC7C8(C)CC(O)C(O)C(C)(C(=O)O)C8CCC76C)C4CC(C)(C)CC5O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,1149.53346,[M-H]-,20.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)C45CCC6(C)C(=CCC7C8(C)CC(O)C(O)C(C)(C(=O)O)C8CCC76C)C4CC(C)(C)CC5O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O +557052,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)C45CCC6(C)C(=CCC7C8(C)CC(O)C(O)C(C)(C(=O)O)C8CCC76C)C4CC(C)(C)CC5O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,1149.53346,[M-H]-,20.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)C45CCC6(C)C(=CCC7C8(C)CC(O)C(O)C(C)(C(=O)O)C8CCC76C)C4CC(C)(C)CC5O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O +557053,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)C45CCC6(C)C(=CCC7C8(C)CC(O)C(O)C(C)(C(=O)O)C8CCC76C)C4CC(C)(C)CC5O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,1149.53346,[M-H]-,60.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)C45CCC6(C)C(=CCC7C8(C)CC(O)C(O)C(C)(C(=O)O)C8CCC76C)C4CC(C)(C)CC5O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O +557054,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)C45CCC6(C)C(=CCC7C8(C)CC(O)C(O)C(C)(C(=O)O)C8CCC76C)C4CC(C)(C)CC5O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,1149.53346,[M-H]-,45.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)C45CCC6(C)C(=CCC7C8(C)CC(O)C(O)C(C)(C(=O)O)C8CCC76C)C4CC(C)(C)CC5O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O +557055,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)C45CCC6(C)C(=CCC7C8(C)CC(O)C(O)C(C)(C(=O)O)C8CCC76C)C4CC(C)(C)CC5O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,1149.53346,[M-H]-,60.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)C45CCC6(C)C(=CCC7C8(C)CC(O)C(O)C(C)(C(=O)O)C8CCC76C)C4CC(C)(C)CC5O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O +557056,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)C45CCC6(C)C(=CCC7C8(C)CC(O)C(O)C(C)(C(=O)O)C8CCC76C)C4CC(C)(C)CC5O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,1151.54801,[M+H]+,20.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)C45CCC6(C)C(=CCC7C8(C)CC(O)C(O)C(C)(C(=O)O)C8CCC76C)C4CC(C)(C)CC5O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O +557057,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)C45CCC6(C)C(=CCC7C8(C)CC(O)C(O)C(C)(C(=O)O)C8CCC76C)C4CC(C)(C)CC5O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,1151.54801,[M+H]+,20.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)C45CCC6(C)C(=CCC7C8(C)CC(O)C(O)C(C)(C(=O)O)C8CCC76C)C4CC(C)(C)CC5O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O +557058,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)C45CCC6(C)C(=CCC7C8(C)CC(O)C(O)C(C)(C(=O)O)C8CCC76C)C4CC(C)(C)CC5O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,1151.54801,[M+H]+,60.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)C45CCC6(C)C(=CCC7C8(C)CC(O)C(O)C(C)(C(=O)O)C8CCC76C)C4CC(C)(C)CC5O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O +557059,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)C45CCC6(C)C(=CCC7C8(C)CC(O)C(O)C(C)(C(=O)O)C8CCC76C)C4CC(C)(C)CC5O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,1151.54801,[M+H]+,15.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)C45CCC6(C)C(=CCC7C8(C)CC(O)C(O)C(C)(C(=O)O)C8CCC76C)C4CC(C)(C)CC5O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O +557060,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)C45CCC6(C)C(=CCC7C8(C)CC(O)C(O)C(C)(C(=O)O)C8CCC76C)C4CC(C)(C)CC5O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,1151.54801,[M+H]+,20.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)C45CCC6(C)C(=CCC7C8(C)CC(O)C(O)C(C)(C(=O)O)C8CCC76C)C4CC(C)(C)CC5O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O +557061,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)C45CCC6(C)C(=CCC7C8(C)CC(O)C(O)C(C)(C(=O)O)C8CCC76C)C4CC(C)(C)CC5O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,1151.54801,[M+H]+,60.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)C45CCC6(C)C(=CCC7C8(C)CC(O)C(O)C(C)(C(=O)O)C8CCC76C)C4CC(C)(C)CC5O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O +557062,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)C45CCC6(C)C(=CCC7C8(C)CC(O)C(O)C(C)(C(=O)O)C8CCC76C)C4CC(C)(C)CC5O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,1151.54801,[M+H]+,15.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)C45CCC6(C)C(=CCC7C8(C)CC(O)C(O)C(C)(C(=O)O)C8CCC76C)C4CC(C)(C)CC5O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O +557063,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)C45CCC6(C)C(=CCC7C8(C)CC(O)C(O)C(C)(C(=O)O)C8CCC76C)C4CC(C)(C)CC5O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,1151.54801,[M+H]+,20.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)C45CCC6(C)C(=CCC7C8(C)CC(O)C(O)C(C)(C(=O)O)C8CCC76C)C4CC(C)(C)CC5O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O +557064,CC(=O)O[C@H]1CC(C)(C)CC2[C@@]13[C@H](O)C[C@]1(C)[C@@]2(CCC2[C@@]4(C)CC[C@H](O[C@@H]5OC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(C)(C)C4CC[C@]21C)O[C@@H]3O,1165.56476,[M+FA]-,20.0,test,CC(=O)O[C@H]1CC(C)(C)CC2[C@@]13[C@H](O)C[C@]1(C)[C@@]2(CCC2[C@@]4(C)CC[C@H](O[C@@H]5OC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(C)(C)C4CC[C@]21C)O[C@@H]3O +557065,CC(=O)O[C@H]1CC(C)(C)CC2[C@@]13[C@H](O)C[C@]1(C)[C@@]2(CCC2[C@@]4(C)CC[C@H](O[C@@H]5OC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(C)(C)C4CC[C@]21C)O[C@@H]3O,1165.56476,[M+FA]-,60.0,test,CC(=O)O[C@H]1CC(C)(C)CC2[C@@]13[C@H](O)C[C@]1(C)[C@@]2(CCC2[C@@]4(C)CC[C@H](O[C@@H]5OC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(C)(C)C4CC[C@]21C)O[C@@H]3O +557066,CC(=O)O[C@H]1CC(C)(C)CC2[C@]13CO[C@@]21CCC2[C@@]4(C)CC[C@H](O[C@@H]5OC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@](C)(CO)C4CC[C@@]2(C)[C@]1(C)C[C@H]3O,1165.56476,[M+FA]-,20.0,test,CC(=O)O[C@H]1CC(C)(C)CC2[C@]13CO[C@@]21CCC2[C@@]4(C)CC[C@H](O[C@@H]5OC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@](C)(CO)C4CC[C@@]2(C)[C@]1(C)C[C@H]3O +557067,CC(=O)O[C@H]1CC(C)(C)CC2[C@]13CO[C@@]21CCC2[C@@]4(C)CC[C@H](O[C@@H]5OC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@](C)(CO)C4CC[C@@]2(C)[C@]1(C)C[C@H]3O,1165.56476,[M+FA]-,60.0,test,CC(=O)O[C@H]1CC(C)(C)CC2[C@]13CO[C@@]21CCC2[C@@]4(C)CC[C@H](O[C@@H]5OC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@](C)(CO)C4CC[C@@]2(C)[C@]1(C)C[C@H]3O +557068,CC(=O)O[C@H]1CC(C)(C)CC2[C@]13CO[C@@]21CCC2[C@@]4(C)CC[C@H](O[C@@H]5OC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@](C)(CO)C4CC[C@@]2(C)[C@]1(C)C[C@H]3O,1165.56476,[M+FA]-,60.0,test,CC(=O)O[C@H]1CC(C)(C)CC2[C@]13CO[C@@]21CCC2[C@@]4(C)CC[C@H](O[C@@H]5OC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@](C)(CO)C4CC[C@@]2(C)[C@]1(C)C[C@H]3O +557069,CC(=O)O[C@H]1CC(C)(C)CC2[C@]13CO[C@@]21CCC2[C@@]4(C)CC[C@H](O[C@@H]5OC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@](C)(CO)C4CC[C@@]2(C)[C@]1(C)C[C@H]3O,1121.57383,[M+H]+,20.0,test,CC(=O)O[C@H]1CC(C)(C)CC2[C@]13CO[C@@]21CCC2[C@@]4(C)CC[C@H](O[C@@H]5OC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@](C)(CO)C4CC[C@@]2(C)[C@]1(C)C[C@H]3O +557070,CC(=O)O[C@H]1CC(C)(C)CC2[C@]13CO[C@@]21CCC2[C@@]4(C)CC[C@H](O[C@@H]5OC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@](C)(CO)C4CC[C@@]2(C)[C@]1(C)C[C@H]3O,1121.57383,[M+H]+,20.0,test,CC(=O)O[C@H]1CC(C)(C)CC2[C@]13CO[C@@]21CCC2[C@@]4(C)CC[C@H](O[C@@H]5OC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@](C)(CO)C4CC[C@@]2(C)[C@]1(C)C[C@H]3O +557071,CC(=O)O[C@H]1CC(C)(C)CC2[C@]13CO[C@@]21CCC2[C@@]4(C)CC[C@H](O[C@@H]5OC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@](C)(CO)C4CC[C@@]2(C)[C@]1(C)C[C@H]3O,1121.57383,[M+H]+,60.0,test,CC(=O)O[C@H]1CC(C)(C)CC2[C@]13CO[C@@]21CCC2[C@@]4(C)CC[C@H](O[C@@H]5OC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@](C)(CO)C4CC[C@@]2(C)[C@]1(C)C[C@H]3O +557072,CC(=O)O[C@H]1CC(C)(C)CC2[C@]13CO[C@@]21CCC2[C@@]4(C)CC[C@H](O[C@@H]5OC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@](C)(CO)C4CC[C@@]2(C)[C@]1(C)C[C@H]3O,1121.57383,[M+H]+,15.0,test,CC(=O)O[C@H]1CC(C)(C)CC2[C@]13CO[C@@]21CCC2[C@@]4(C)CC[C@H](O[C@@H]5OC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@](C)(CO)C4CC[C@@]2(C)[C@]1(C)C[C@H]3O +557073,CC(=O)O[C@H]1CC(C)(C)CC2[C@]13CO[C@@]21CCC2[C@@]4(C)CC[C@H](O[C@@H]5OC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@](C)(CO)C4CC[C@@]2(C)[C@]1(C)C[C@H]3O,1121.57383,[M+H]+,20.0,test,CC(=O)O[C@H]1CC(C)(C)CC2[C@]13CO[C@@]21CCC2[C@@]4(C)CC[C@H](O[C@@H]5OC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@](C)(CO)C4CC[C@@]2(C)[C@]1(C)C[C@H]3O +557074,CC(=O)O[C@H]1CC(C)(C)CC2[C@]13CO[C@@]21CCC2[C@@]4(C)CC[C@H](O[C@@H]5OC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@](C)(CO)C4CC[C@@]2(C)[C@]1(C)C[C@H]3O,1121.57383,[M+H]+,60.0,test,CC(=O)O[C@H]1CC(C)(C)CC2[C@]13CO[C@@]21CCC2[C@@]4(C)CC[C@H](O[C@@H]5OC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@](C)(CO)C4CC[C@@]2(C)[C@]1(C)C[C@H]3O +557075,CC(=O)O[C@H]1CC(C)(C)CC2[C@]13CO[C@@]21CCC2[C@@]4(C)CC[C@H](O[C@@H]5OC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@](C)(CO)C4CC[C@@]2(C)[C@]1(C)C[C@H]3O,1121.57383,[M+H]+,15.0,test,CC(=O)O[C@H]1CC(C)(C)CC2[C@]13CO[C@@]21CCC2[C@@]4(C)CC[C@H](O[C@@H]5OC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@](C)(CO)C4CC[C@@]2(C)[C@]1(C)C[C@H]3O +557076,CC(=O)O[C@H]1CC(C)(C)CC2[C@]13CO[C@@]21CCC2[C@@]4(C)CC[C@H](O[C@@H]5OC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@](C)(CO)C4CC[C@@]2(C)[C@]1(C)C[C@H]3O,1121.57383,[M+H]+,20.0,test,CC(=O)O[C@H]1CC(C)(C)CC2[C@]13CO[C@@]21CCC2[C@@]4(C)CC[C@H](O[C@@H]5OC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@](C)(CO)C4CC[C@@]2(C)[C@]1(C)C[C@H]3O +557077,CC(=O)O[C@H]1CC(C)(C)CC2[C@@]13[C@H](O)C[C@]1(C)[C@@]2(CCC2[C@@]4(C)CC[C@H](O[C@@H]5OC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(C)(C)C4CC[C@]21C)O[C@@H]3O,1138.60038,[M+NH4]+,20.0,test,CC(=O)O[C@H]1CC(C)(C)CC2[C@@]13[C@H](O)C[C@]1(C)[C@@]2(CCC2[C@@]4(C)CC[C@H](O[C@@H]5OC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(C)(C)C4CC[C@]21C)O[C@@H]3O +557078,CC(=O)O[C@H]1CC(C)(C)CC2[C@@]13[C@H](O)C[C@]1(C)[C@@]2(CCC2[C@@]4(C)CC[C@H](O[C@@H]5OC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(C)(C)C4CC[C@]21C)O[C@@H]3O,1138.60038,[M+NH4]+,20.0,test,CC(=O)O[C@H]1CC(C)(C)CC2[C@@]13[C@H](O)C[C@]1(C)[C@@]2(CCC2[C@@]4(C)CC[C@H](O[C@@H]5OC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(C)(C)C4CC[C@]21C)O[C@@H]3O +557079,CC(=O)O[C@H]1CC(C)(C)CC2[C@@]13[C@H](O)C[C@]1(C)[C@@]2(CCC2[C@@]4(C)CC[C@H](O[C@@H]5OC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(C)(C)C4CC[C@]21C)O[C@@H]3O,1138.60038,[M+NH4]+,60.0,test,CC(=O)O[C@H]1CC(C)(C)CC2[C@@]13[C@H](O)C[C@]1(C)[C@@]2(CCC2[C@@]4(C)CC[C@H](O[C@@H]5OC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(C)(C)C4CC[C@]21C)O[C@@H]3O +557080,CC(=O)O[C@H]1CC(C)(C)CC2[C@@]13[C@H](O)C[C@]1(C)[C@@]2(CCC2[C@@]4(C)CC[C@H](O[C@@H]5OC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(C)(C)C4CC[C@]21C)O[C@@H]3O,1138.60038,[M+NH4]+,15.0,test,CC(=O)O[C@H]1CC(C)(C)CC2[C@@]13[C@H](O)C[C@]1(C)[C@@]2(CCC2[C@@]4(C)CC[C@H](O[C@@H]5OC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(C)(C)C4CC[C@]21C)O[C@@H]3O +557081,CC(=O)O[C@H]1CC(C)(C)CC2[C@@]13[C@H](O)C[C@]1(C)[C@@]2(CCC2[C@@]4(C)CC[C@H](O[C@@H]5OC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(C)(C)C4CC[C@]21C)O[C@@H]3O,1138.60038,[M+NH4]+,20.0,test,CC(=O)O[C@H]1CC(C)(C)CC2[C@@]13[C@H](O)C[C@]1(C)[C@@]2(CCC2[C@@]4(C)CC[C@H](O[C@@H]5OC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(C)(C)C4CC[C@]21C)O[C@@H]3O +557082,CC(=O)O[C@H]1CC(C)(C)CC2[C@@]13[C@H](O)C[C@]1(C)[C@@]2(CCC2[C@@]4(C)CC[C@H](O[C@@H]5OC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(C)(C)C4CC[C@]21C)O[C@@H]3O,1138.60038,[M+NH4]+,60.0,test,CC(=O)O[C@H]1CC(C)(C)CC2[C@@]13[C@H](O)C[C@]1(C)[C@@]2(CCC2[C@@]4(C)CC[C@H](O[C@@H]5OC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(C)(C)C4CC[C@]21C)O[C@@H]3O +557083,CC(=O)O[C@H]1CC(C)(C)CC2[C@@]13[C@H](O)C[C@]1(C)[C@@]2(CCC2[C@@]4(C)CC[C@H](O[C@@H]5OC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(C)(C)C4CC[C@]21C)O[C@@H]3O,1138.60038,[M+NH4]+,15.0,test,CC(=O)O[C@H]1CC(C)(C)CC2[C@@]13[C@H](O)C[C@]1(C)[C@@]2(CCC2[C@@]4(C)CC[C@H](O[C@@H]5OC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(C)(C)C4CC[C@]21C)O[C@@H]3O +557084,CC(=O)O[C@H]1CC(C)(C)CC2[C@@]13[C@H](O)C[C@]1(C)[C@@]2(CCC2[C@@]4(C)CC[C@H](O[C@@H]5OC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(C)(C)C4CC[C@]21C)O[C@@H]3O,1138.60038,[M+NH4]+,20.0,test,CC(=O)O[C@H]1CC(C)(C)CC2[C@@]13[C@H](O)C[C@]1(C)[C@@]2(CCC2[C@@]4(C)CC[C@H](O[C@@H]5OC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(C)(C)C4CC[C@]21C)O[C@@H]3O +557085,C=C1CO[C@@]2(O[C@H]3CC4C5CC=C6C[C@@H](O)C[C@@H](O[C@@H]7OC[C@H](O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]7OC(C)=O)[C@]6(C)C5CC[C@]4(C)[C@@H]3[C@@H]2C)[C@@H](O)[C@H]1OC1OC(C)C(O)C(O)C1O,1187.51272,[M+FA]-,20.0,test,C=C1CO[C@@]2(O[C@H]3CC4C5CC=C6C[C@@H](O)C[C@@H](O[C@@H]7OC[C@H](O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]7OC(C)=O)[C@]6(C)C5CC[C@]4(C)[C@@H]3[C@@H]2C)[C@@H](O)[C@H]1OC1OC(C)C(O)C(O)C1O +557086,C=C1CO[C@@]2(O[C@H]3CC4C5CC=C6C[C@@H](O)C[C@@H](O[C@@H]7OC[C@H](O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]7OC(C)=O)[C@]6(C)C5CC[C@]4(C)[C@@H]3[C@@H]2C)[C@@H](O)[C@H]1OC1OC(C)C(O)C(O)C1O,1187.51272,[M+FA]-,60.0,test,C=C1CO[C@@]2(O[C@H]3CC4C5CC=C6C[C@@H](O)C[C@@H](O[C@@H]7OC[C@H](O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]7OC(C)=O)[C@]6(C)C5CC[C@]4(C)[C@@H]3[C@@H]2C)[C@@H](O)[C@H]1OC1OC(C)C(O)C(O)C1O +557087,C=C1CO[C@@]2(O[C@H]3CC4C5CC=C6C[C@@H](O)C[C@@H](O[C@@H]7OC[C@H](O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]7OC(C)=O)[C@]6(C)C5CC[C@]4(C)[C@@H]3[C@@H]2C)[C@@H](O)[C@H]1OC1OC(C)C(O)C(O)C1O,1187.51272,[M+FA]-,20.0,test,C=C1CO[C@@]2(O[C@H]3CC4C5CC=C6C[C@@H](O)C[C@@H](O[C@@H]7OC[C@H](O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]7OC(C)=O)[C@]6(C)C5CC[C@]4(C)[C@@H]3[C@@H]2C)[C@@H](O)[C@H]1OC1OC(C)C(O)C(O)C1O +557088,C=C1CO[C@@]2(O[C@H]3CC4C5CC=C6C[C@@H](O)C[C@@H](O[C@@H]7OC[C@H](O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]7OC(C)=O)[C@]6(C)C5CC[C@]4(C)[C@@H]3[C@@H]2C)[C@@H](O)[C@H]1OC1OC(C)C(O)C(O)C1O,1187.51272,[M+FA]-,60.0,test,C=C1CO[C@@]2(O[C@H]3CC4C5CC=C6C[C@@H](O)C[C@@H](O[C@@H]7OC[C@H](O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]7OC(C)=O)[C@]6(C)C5CC[C@]4(C)[C@@H]3[C@@H]2C)[C@@H](O)[C@H]1OC1OC(C)C(O)C(O)C1O +557089,C=C1CO[C@@]2(O[C@H]3CC4C5CC=C6C[C@@H](O)C[C@@H](O[C@@H]7OC[C@H](O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]7OC(C)=O)[C@]6(C)C5CC[C@]4(C)[C@@H]3[C@@H]2C)[C@@H](O)[C@H]1OC1OC(C)C(O)C(O)C1O,1187.51272,[M+FA]-,20.0,test,C=C1CO[C@@]2(O[C@H]3CC4C5CC=C6C[C@@H](O)C[C@@H](O[C@@H]7OC[C@H](O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]7OC(C)=O)[C@]6(C)C5CC[C@]4(C)[C@@H]3[C@@H]2C)[C@@H](O)[C@H]1OC1OC(C)C(O)C(O)C1O +557090,C=C1CO[C@@]2(O[C@H]3CC4C5CC=C6C[C@@H](O)C[C@@H](O[C@@H]7OC[C@H](O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]7OC(C)=O)[C@]6(C)C5CC[C@]4(C)[C@@H]3[C@@H]2C)[C@@H](O)[C@H]1OC1OC(C)C(O)C(O)C1O,1160.54834,[M+NH4]+,20.0,test,C=C1CO[C@@]2(O[C@H]3CC4C5CC=C6C[C@@H](O)C[C@@H](O[C@@H]7OC[C@H](O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]7OC(C)=O)[C@]6(C)C5CC[C@]4(C)[C@@H]3[C@@H]2C)[C@@H](O)[C@H]1OC1OC(C)C(O)C(O)C1O +557091,C=C1CO[C@@]2(O[C@H]3CC4C5CC=C6C[C@@H](O)C[C@@H](O[C@@H]7OC[C@H](O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]7OC(C)=O)[C@]6(C)C5CC[C@]4(C)[C@@H]3[C@@H]2C)[C@@H](O)[C@H]1OC1OC(C)C(O)C(O)C1O,1160.54834,[M+NH4]+,20.0,test,C=C1CO[C@@]2(O[C@H]3CC4C5CC=C6C[C@@H](O)C[C@@H](O[C@@H]7OC[C@H](O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]7OC(C)=O)[C@]6(C)C5CC[C@]4(C)[C@@H]3[C@@H]2C)[C@@H](O)[C@H]1OC1OC(C)C(O)C(O)C1O +557092,C=C1CO[C@@]2(O[C@H]3CC4C5CC=C6C[C@@H](O)C[C@@H](O[C@@H]7OC[C@H](O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]7OC(C)=O)[C@]6(C)C5CC[C@]4(C)[C@@H]3[C@@H]2C)[C@@H](O)[C@H]1OC1OC(C)C(O)C(O)C1O,1160.54834,[M+NH4]+,60.0,test,C=C1CO[C@@]2(O[C@H]3CC4C5CC=C6C[C@@H](O)C[C@@H](O[C@@H]7OC[C@H](O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]7OC(C)=O)[C@]6(C)C5CC[C@]4(C)[C@@H]3[C@@H]2C)[C@@H](O)[C@H]1OC1OC(C)C(O)C(O)C1O +557093,C=C1CO[C@@]2(O[C@H]3CC4C5CC=C6C[C@@H](O)C[C@@H](O[C@@H]7OC[C@H](O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]7OC(C)=O)[C@]6(C)C5CC[C@]4(C)[C@@H]3[C@@H]2C)[C@@H](O)[C@H]1OC1OC(C)C(O)C(O)C1O,1160.54834,[M+NH4]+,15.0,test,C=C1CO[C@@]2(O[C@H]3CC4C5CC=C6C[C@@H](O)C[C@@H](O[C@@H]7OC[C@H](O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]7OC(C)=O)[C@]6(C)C5CC[C@]4(C)[C@@H]3[C@@H]2C)[C@@H](O)[C@H]1OC1OC(C)C(O)C(O)C1O +557094,C=C1CO[C@@]2(O[C@H]3CC4C5CC=C6C[C@@H](O)C[C@@H](O[C@@H]7OC[C@H](O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]7OC(C)=O)[C@]6(C)C5CC[C@]4(C)[C@@H]3[C@@H]2C)[C@@H](O)[C@H]1OC1OC(C)C(O)C(O)C1O,1160.54834,[M+NH4]+,20.0,test,C=C1CO[C@@]2(O[C@H]3CC4C5CC=C6C[C@@H](O)C[C@@H](O[C@@H]7OC[C@H](O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]7OC(C)=O)[C@]6(C)C5CC[C@]4(C)[C@@H]3[C@@H]2C)[C@@H](O)[C@H]1OC1OC(C)C(O)C(O)C1O +557095,C=C1CO[C@@]2(O[C@H]3CC4C5CC=C6C[C@@H](O)C[C@@H](O[C@@H]7OC[C@H](O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]7OC(C)=O)[C@]6(C)C5CC[C@]4(C)[C@@H]3[C@@H]2C)[C@@H](O)[C@H]1OC1OC(C)C(O)C(O)C1O,1160.54834,[M+NH4]+,60.0,test,C=C1CO[C@@]2(O[C@H]3CC4C5CC=C6C[C@@H](O)C[C@@H](O[C@@H]7OC[C@H](O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]7OC(C)=O)[C@]6(C)C5CC[C@]4(C)[C@@H]3[C@@H]2C)[C@@H](O)[C@H]1OC1OC(C)C(O)C(O)C1O +557096,C=C1CO[C@@]2(O[C@H]3CC4C5CC=C6C[C@@H](O)C[C@@H](O[C@@H]7OC[C@H](O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]7OC(C)=O)[C@]6(C)C5CC[C@]4(C)[C@@H]3[C@@H]2C)[C@@H](O)[C@H]1OC1OC(C)C(O)C(O)C1O,1160.54834,[M+NH4]+,15.0,test,C=C1CO[C@@]2(O[C@H]3CC4C5CC=C6C[C@@H](O)C[C@@H](O[C@@H]7OC[C@H](O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]7OC(C)=O)[C@]6(C)C5CC[C@]4(C)[C@@H]3[C@@H]2C)[C@@H](O)[C@H]1OC1OC(C)C(O)C(O)C1O +557097,C=C1CO[C@@]2(O[C@H]3CC4C5CC=C6C[C@@H](O)C[C@@H](O[C@@H]7OC[C@H](O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]7OC(C)=O)[C@]6(C)C5CC[C@]4(C)[C@@H]3[C@@H]2C)[C@@H](O)[C@H]1OC1OC(C)C(O)C(O)C1O,1160.54834,[M+NH4]+,20.0,test,C=C1CO[C@@]2(O[C@H]3CC4C5CC=C6C[C@@H](O)C[C@@H](O[C@@H]7OC[C@H](O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]7OC(C)=O)[C@]6(C)C5CC[C@]4(C)[C@@H]3[C@@H]2C)[C@@H](O)[C@H]1OC1OC(C)C(O)C(O)C1O +557098,CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O,1130.76707,[M+FA]-,20.0,test,CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O +557099,CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O,1130.76707,[M+FA]-,60.0,test,CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O +557100,CCCCCOc1ccc(-c2cc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)C5[C@@H](O)[C@@H](C)CN5C(=O)C([C@H](O)CC(N)=O)NC(=O)C([C@H](O)[C@@H](O)c5cc(OS(=O)(=O)O)c(O)cc5)NC(=O)C5C[C@@H](O)CN5C(=O)C([C@@H](C)O)NC4=O)cc3)no2)cc1,1268.43107,[M-H]-,20.0,test,CCCCCOc1ccc(-c2cc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)C5[C@@H](O)[C@@H](C)CN5C(=O)C([C@H](O)CC(N)=O)NC(=O)C([C@H](O)[C@@H](O)c5ccc(O)c(OS(=O)(=O)O)c5)NC(=O)C5C[C@@H](O)CN5C(=O)C([C@@H](C)O)NC4=O)cc3)no2)cc1 +557101,CCCCCOc1ccc(-c2cc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)C5[C@@H](O)[C@@H](C)CN5C(=O)C([C@H](O)CC(N)=O)NC(=O)C([C@H](O)[C@@H](O)c5cc(OS(=O)(=O)O)c(O)cc5)NC(=O)C5C[C@@H](O)CN5C(=O)C([C@@H](C)O)NC4=O)cc3)no2)cc1,1268.43107,[M-H]-,20.0,test,CCCCCOc1ccc(-c2cc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)C5[C@@H](O)[C@@H](C)CN5C(=O)C([C@H](O)CC(N)=O)NC(=O)C([C@H](O)[C@@H](O)c5ccc(O)c(OS(=O)(=O)O)c5)NC(=O)C5C[C@@H](O)CN5C(=O)C([C@@H](C)O)NC4=O)cc3)no2)cc1 +557102,CCCCCOc1ccc(-c2cc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)C5[C@@H](O)[C@@H](C)CN5C(=O)C([C@H](O)CC(N)=O)NC(=O)C([C@H](O)[C@@H](O)c5cc(OS(=O)(=O)O)c(O)cc5)NC(=O)C5C[C@@H](O)CN5C(=O)C([C@@H](C)O)NC4=O)cc3)no2)cc1,1268.43107,[M-H]-,60.0,test,CCCCCOc1ccc(-c2cc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)C5[C@@H](O)[C@@H](C)CN5C(=O)C([C@H](O)CC(N)=O)NC(=O)C([C@H](O)[C@@H](O)c5ccc(O)c(OS(=O)(=O)O)c5)NC(=O)C5C[C@@H](O)CN5C(=O)C([C@@H](C)O)NC4=O)cc3)no2)cc1 +557103,CCCCCOc1ccc(-c2cc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)C5[C@@H](O)[C@@H](C)CN5C(=O)C([C@H](O)CC(N)=O)NC(=O)C([C@H](O)[C@@H](O)c5cc(OS(=O)(=O)O)c(O)cc5)NC(=O)C5C[C@@H](O)CN5C(=O)C([C@@H](C)O)NC4=O)cc3)no2)cc1,1268.43107,[M-H]-,45.0,test,CCCCCOc1ccc(-c2cc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)C5[C@@H](O)[C@@H](C)CN5C(=O)C([C@H](O)CC(N)=O)NC(=O)C([C@H](O)[C@@H](O)c5ccc(O)c(OS(=O)(=O)O)c5)NC(=O)C5C[C@@H](O)CN5C(=O)C([C@@H](C)O)NC4=O)cc3)no2)cc1 +557104,CCCCCOc1ccc(-c2cc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)C5[C@@H](O)[C@@H](C)CN5C(=O)C([C@H](O)CC(N)=O)NC(=O)C([C@H](O)[C@@H](O)c5cc(OS(=O)(=O)O)c(O)cc5)NC(=O)C5C[C@@H](O)CN5C(=O)C([C@@H](C)O)NC4=O)cc3)no2)cc1,1268.43107,[M-H]-,60.0,test,CCCCCOc1ccc(-c2cc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)C5[C@@H](O)[C@@H](C)CN5C(=O)C([C@H](O)CC(N)=O)NC(=O)C([C@H](O)[C@@H](O)c5ccc(O)c(OS(=O)(=O)O)c5)NC(=O)C5C[C@@H](O)CN5C(=O)C([C@@H](C)O)NC4=O)cc3)no2)cc1 +557105,CCCCCOc1ccc(-c2cc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)C5[C@@H](O)[C@@H](C)CN5C(=O)C([C@H](O)CC(N)=O)NC(=O)C([C@H](O)[C@@H](O)c5cc(OS(=O)(=O)O)c(O)cc5)NC(=O)C5C[C@@H](O)CN5C(=O)C([C@@H](C)O)NC4=O)cc3)no2)cc1,1268.43107,[M-H]-,45.0,test,CCCCCOc1ccc(-c2cc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)C5[C@@H](O)[C@@H](C)CN5C(=O)C([C@H](O)CC(N)=O)NC(=O)C([C@H](O)[C@@H](O)c5ccc(O)c(OS(=O)(=O)O)c5)NC(=O)C5C[C@@H](O)CN5C(=O)C([C@@H](C)O)NC4=O)cc3)no2)cc1 +557106,CCCCCOc1ccc(-c2cc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)C5[C@@H](O)[C@@H](C)CN5C(=O)C([C@H](O)CC(N)=O)NC(=O)C([C@H](O)[C@@H](O)c5cc(OS(=O)(=O)O)c(O)cc5)NC(=O)C5C[C@@H](O)CN5C(=O)C([C@@H](C)O)NC4=O)cc3)no2)cc1,1270.44563,[M+H]+,20.0,test,CCCCCOc1ccc(-c2cc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)C5[C@@H](O)[C@@H](C)CN5C(=O)C([C@H](O)CC(N)=O)NC(=O)C([C@H](O)[C@@H](O)c5ccc(O)c(OS(=O)(=O)O)c5)NC(=O)C5C[C@@H](O)CN5C(=O)C([C@@H](C)O)NC4=O)cc3)no2)cc1 +557107,CCCCCOc1ccc(-c2cc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)C5[C@@H](O)[C@@H](C)CN5C(=O)C([C@H](O)CC(N)=O)NC(=O)C([C@H](O)[C@@H](O)c5cc(OS(=O)(=O)O)c(O)cc5)NC(=O)C5C[C@@H](O)CN5C(=O)C([C@@H](C)O)NC4=O)cc3)no2)cc1,1270.44563,[M+H]+,60.0,test,CCCCCOc1ccc(-c2cc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)C5[C@@H](O)[C@@H](C)CN5C(=O)C([C@H](O)CC(N)=O)NC(=O)C([C@H](O)[C@@H](O)c5ccc(O)c(OS(=O)(=O)O)c5)NC(=O)C5C[C@@H](O)CN5C(=O)C([C@@H](C)O)NC4=O)cc3)no2)cc1 +557108,CCCCCOc1ccc(-c2cc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)C5[C@@H](O)[C@@H](C)CN5C(=O)C([C@H](O)CC(N)=O)NC(=O)C([C@H](O)[C@@H](O)c5cc(OS(=O)(=O)O)c(O)cc5)NC(=O)C5C[C@@H](O)CN5C(=O)C([C@@H](C)O)NC4=O)cc3)no2)cc1,1270.44563,[M+H]+,60.0,test,CCCCCOc1ccc(-c2cc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)C5[C@@H](O)[C@@H](C)CN5C(=O)C([C@H](O)CC(N)=O)NC(=O)C([C@H](O)[C@@H](O)c5ccc(O)c(OS(=O)(=O)O)c5)NC(=O)C5C[C@@H](O)CN5C(=O)C([C@@H](C)O)NC4=O)cc3)no2)cc1 +557109,CCCCCOc1ccc(-c2cc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)C5[C@@H](O)[C@@H](C)CN5C(=O)C([C@H](O)CC(N)=O)NC(=O)C([C@H](O)[C@@H](O)c5cc(OS(=O)(=O)O)c(O)cc5)NC(=O)C5C[C@@H](O)CN5C(=O)C([C@@H](C)O)NC4=O)cc3)no2)cc1,1268.43107,[M-H]-,20.0,test,CCCCCOc1ccc(-c2cc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)C5[C@@H](O)[C@@H](C)CN5C(=O)C([C@H](O)CC(N)=O)NC(=O)C([C@H](O)[C@@H](O)c5ccc(O)c(OS(=O)(=O)O)c5)NC(=O)C5C[C@@H](O)CN5C(=O)C([C@@H](C)O)NC4=O)cc3)no2)cc1 +557110,CCCCCOc1ccc(-c2cc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)C5[C@@H](O)[C@@H](C)CN5C(=O)C([C@H](O)CC(N)=O)NC(=O)C([C@H](O)[C@@H](O)c5cc(OS(=O)(=O)O)c(O)cc5)NC(=O)C5C[C@@H](O)CN5C(=O)C([C@@H](C)O)NC4=O)cc3)no2)cc1,1268.43107,[M-H]-,20.0,test,CCCCCOc1ccc(-c2cc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)C5[C@@H](O)[C@@H](C)CN5C(=O)C([C@H](O)CC(N)=O)NC(=O)C([C@H](O)[C@@H](O)c5ccc(O)c(OS(=O)(=O)O)c5)NC(=O)C5C[C@@H](O)CN5C(=O)C([C@@H](C)O)NC4=O)cc3)no2)cc1 +557111,CCCCCOc1ccc(-c2cc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)C5[C@@H](O)[C@@H](C)CN5C(=O)C([C@H](O)CC(N)=O)NC(=O)C([C@H](O)[C@@H](O)c5cc(OS(=O)(=O)O)c(O)cc5)NC(=O)C5C[C@@H](O)CN5C(=O)C([C@@H](C)O)NC4=O)cc3)no2)cc1,1268.43107,[M-H]-,60.0,test,CCCCCOc1ccc(-c2cc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)C5[C@@H](O)[C@@H](C)CN5C(=O)C([C@H](O)CC(N)=O)NC(=O)C([C@H](O)[C@@H](O)c5ccc(O)c(OS(=O)(=O)O)c5)NC(=O)C5C[C@@H](O)CN5C(=O)C([C@@H](C)O)NC4=O)cc3)no2)cc1 +557112,CCCCCOc1ccc(-c2cc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)C5[C@@H](O)[C@@H](C)CN5C(=O)C([C@H](O)CC(N)=O)NC(=O)C([C@H](O)[C@@H](O)c5cc(OS(=O)(=O)O)c(O)cc5)NC(=O)C5C[C@@H](O)CN5C(=O)C([C@@H](C)O)NC4=O)cc3)no2)cc1,1268.43107,[M-H]-,45.0,test,CCCCCOc1ccc(-c2cc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)C5[C@@H](O)[C@@H](C)CN5C(=O)C([C@H](O)CC(N)=O)NC(=O)C([C@H](O)[C@@H](O)c5ccc(O)c(OS(=O)(=O)O)c5)NC(=O)C5C[C@@H](O)CN5C(=O)C([C@@H](C)O)NC4=O)cc3)no2)cc1 +557113,CCCCCOc1ccc(-c2cc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)C5[C@@H](O)[C@@H](C)CN5C(=O)C([C@H](O)CC(N)=O)NC(=O)C([C@H](O)[C@@H](O)c5cc(OS(=O)(=O)O)c(O)cc5)NC(=O)C5C[C@@H](O)CN5C(=O)C([C@@H](C)O)NC4=O)cc3)no2)cc1,1268.43107,[M-H]-,60.0,test,CCCCCOc1ccc(-c2cc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)C5[C@@H](O)[C@@H](C)CN5C(=O)C([C@H](O)CC(N)=O)NC(=O)C([C@H](O)[C@@H](O)c5ccc(O)c(OS(=O)(=O)O)c5)NC(=O)C5C[C@@H](O)CN5C(=O)C([C@@H](C)O)NC4=O)cc3)no2)cc1 +557114,CCCCCOc1ccc(-c2cc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)C5[C@@H](O)[C@@H](C)CN5C(=O)C([C@H](O)CC(N)=O)NC(=O)C([C@H](O)[C@@H](O)c5cc(OS(=O)(=O)O)c(O)cc5)NC(=O)C5C[C@@H](O)CN5C(=O)C([C@@H](C)O)NC4=O)cc3)no2)cc1,1268.43107,[M-H]-,45.0,test,CCCCCOc1ccc(-c2cc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)C5[C@@H](O)[C@@H](C)CN5C(=O)C([C@H](O)CC(N)=O)NC(=O)C([C@H](O)[C@@H](O)c5ccc(O)c(OS(=O)(=O)O)c5)NC(=O)C5C[C@@H](O)CN5C(=O)C([C@@H](C)O)NC4=O)cc3)no2)cc1 +557115,CCCCCOc1ccc(-c2cc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)C5[C@@H](O)[C@@H](C)CN5C(=O)C([C@H](O)CC(N)=O)NC(=O)C([C@H](O)[C@@H](O)c5cc(OS(=O)(=O)O)c(O)cc5)NC(=O)C5C[C@@H](O)CN5C(=O)C([C@@H](C)O)NC4=O)cc3)no2)cc1,1270.44563,[M+H]+,20.0,test,CCCCCOc1ccc(-c2cc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)C5[C@@H](O)[C@@H](C)CN5C(=O)C([C@H](O)CC(N)=O)NC(=O)C([C@H](O)[C@@H](O)c5ccc(O)c(OS(=O)(=O)O)c5)NC(=O)C5C[C@@H](O)CN5C(=O)C([C@@H](C)O)NC4=O)cc3)no2)cc1 +557116,CCCCCOc1ccc(-c2cc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)C5[C@@H](O)[C@@H](C)CN5C(=O)C([C@H](O)CC(N)=O)NC(=O)C([C@H](O)[C@@H](O)c5cc(OS(=O)(=O)O)c(O)cc5)NC(=O)C5C[C@@H](O)CN5C(=O)C([C@@H](C)O)NC4=O)cc3)no2)cc1,1270.44563,[M+H]+,60.0,test,CCCCCOc1ccc(-c2cc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)C5[C@@H](O)[C@@H](C)CN5C(=O)C([C@H](O)CC(N)=O)NC(=O)C([C@H](O)[C@@H](O)c5ccc(O)c(OS(=O)(=O)O)c5)NC(=O)C5C[C@@H](O)CN5C(=O)C([C@@H](C)O)NC4=O)cc3)no2)cc1 +557117,CCCCCOc1ccc(-c2cc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)C5[C@@H](O)[C@@H](C)CN5C(=O)C([C@H](O)CC(N)=O)NC(=O)C([C@H](O)[C@@H](O)c5cc(OS(=O)(=O)O)c(O)cc5)NC(=O)C5C[C@@H](O)CN5C(=O)C([C@@H](C)O)NC4=O)cc3)no2)cc1,1270.44563,[M+H]+,15.0,test,CCCCCOc1ccc(-c2cc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)C5[C@@H](O)[C@@H](C)CN5C(=O)C([C@H](O)CC(N)=O)NC(=O)C([C@H](O)[C@@H](O)c5ccc(O)c(OS(=O)(=O)O)c5)NC(=O)C5C[C@@H](O)CN5C(=O)C([C@@H](C)O)NC4=O)cc3)no2)cc1 +557118,CCCCCOc1ccc(-c2cc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)C5[C@@H](O)[C@@H](C)CN5C(=O)C([C@H](O)CC(N)=O)NC(=O)C([C@H](O)[C@@H](O)c5cc(OS(=O)(=O)O)c(O)cc5)NC(=O)C5C[C@@H](O)CN5C(=O)C([C@@H](C)O)NC4=O)cc3)no2)cc1,1270.44563,[M+H]+,60.0,test,CCCCCOc1ccc(-c2cc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)C5[C@@H](O)[C@@H](C)CN5C(=O)C([C@H](O)CC(N)=O)NC(=O)C([C@H](O)[C@@H](O)c5ccc(O)c(OS(=O)(=O)O)c5)NC(=O)C5C[C@@H](O)CN5C(=O)C([C@@H](C)O)NC4=O)cc3)no2)cc1 +557119,C[C@@H]1O[C@@H](O[C@H]2[C@@H](OC(=O)[C@]34CCC(C)(C)CC3C3=CCC5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(C(=O)O)C6CC[C@@]5(C)[C@]3(C)CC4)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O,1205.55967,[M-H]-,20.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@@H](OC(=O)[C@]34CCC(C)(C)CC3C3=CCC5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(C(=O)O)C6CC[C@@]5(C)[C@]3(C)CC4)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O +557120,C[C@@H]1O[C@@H](O[C@H]2[C@@H](OC(=O)[C@]34CCC(C)(C)CC3C3=CCC5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(C(=O)O)C6CC[C@@]5(C)[C@]3(C)CC4)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O,1205.55967,[M-H]-,20.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@@H](OC(=O)[C@]34CCC(C)(C)CC3C3=CCC5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(C(=O)O)C6CC[C@@]5(C)[C@]3(C)CC4)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O +557121,C[C@@H]1O[C@@H](O[C@H]2[C@@H](OC(=O)[C@]34CCC(C)(C)CC3C3=CCC5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(C(=O)O)C6CC[C@@]5(C)[C@]3(C)CC4)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O,1205.55967,[M-H]-,60.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@@H](OC(=O)[C@]34CCC(C)(C)CC3C3=CCC5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(C(=O)O)C6CC[C@@]5(C)[C@]3(C)CC4)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O +557122,C[C@@H]1O[C@@H](O[C@H]2[C@@H](OC(=O)[C@]34CCC(C)(C)CC3C3=CCC5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(C(=O)O)C6CC[C@@]5(C)[C@]3(C)CC4)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O,1205.55967,[M-H]-,45.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@@H](OC(=O)[C@]34CCC(C)(C)CC3C3=CCC5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(C(=O)O)C6CC[C@@]5(C)[C@]3(C)CC4)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O +557123,C[C@@H]1O[C@@H](O[C@H]2[C@@H](OC(=O)[C@]34CCC(C)(C)CC3C3=CCC5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(C(=O)O)C6CC[C@@]5(C)[C@]3(C)CC4)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O,1224.60077,[M+NH4]+,20.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@@H](OC(=O)[C@]34CCC(C)(C)CC3C3=CCC5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(C(=O)O)C6CC[C@@]5(C)[C@]3(C)CC4)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O +557124,C[C@@H]1O[C@@H](O[C@H]2[C@@H](OC(=O)[C@]34CCC(C)(C)CC3C3=CCC5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(C(=O)O)C6CC[C@@]5(C)[C@]3(C)CC4)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O,1224.60077,[M+NH4]+,20.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@@H](OC(=O)[C@]34CCC(C)(C)CC3C3=CCC5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(C(=O)O)C6CC[C@@]5(C)[C@]3(C)CC4)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O +557125,C[C@@H]1O[C@@H](O[C@H]2[C@@H](OC(=O)[C@]34CCC(C)(C)CC3C3=CCC5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(C(=O)O)C6CC[C@@]5(C)[C@]3(C)CC4)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O,1224.60077,[M+NH4]+,60.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@@H](OC(=O)[C@]34CCC(C)(C)CC3C3=CCC5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(C(=O)O)C6CC[C@@]5(C)[C@]3(C)CC4)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O +557126,C[C@@H]1O[C@@H](O[C@H]2[C@@H](OC(=O)[C@]34CCC(C)(C)CC3C3=CCC5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(C(=O)O)C6CC[C@@]5(C)[C@]3(C)CC4)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O,1224.60077,[M+NH4]+,15.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@@H](OC(=O)[C@]34CCC(C)(C)CC3C3=CCC5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(C(=O)O)C6CC[C@@]5(C)[C@]3(C)CC4)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O +557127,C[C@@H]1O[C@@H](O[C@H]2[C@@H](OC(=O)[C@]34CCC(C)(C)CC3C3=CCC5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(C(=O)O)C6CC[C@@]5(C)[C@]3(C)CC4)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O,1224.60077,[M+NH4]+,20.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@@H](OC(=O)[C@]34CCC(C)(C)CC3C3=CCC5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(C(=O)O)C6CC[C@@]5(C)[C@]3(C)CC4)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O +557128,C[C@@H]1O[C@@H](O[C@H]2[C@@H](OC(=O)[C@]34CCC(C)(C)CC3C3=CCC5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(C(=O)O)C6CC[C@@]5(C)[C@]3(C)CC4)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O,1224.60077,[M+NH4]+,60.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@@H](OC(=O)[C@]34CCC(C)(C)CC3C3=CCC5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(C(=O)O)C6CC[C@@]5(C)[C@]3(C)CC4)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O +557129,C[C@@H]1O[C@@H](O[C@H]2[C@@H](OC(=O)[C@]34CCC(C)(C)CC3C3=CCC5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(C(=O)O)C6CC[C@@]5(C)[C@]3(C)CC4)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O,1224.60077,[M+NH4]+,15.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@@H](OC(=O)[C@]34CCC(C)(C)CC3C3=CCC5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(C(=O)O)C6CC[C@@]5(C)[C@]3(C)CC4)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O +557130,C[C@@H]1O[C@@H](O[C@H]2[C@@H](OC(=O)[C@]34CCC(C)(C)CC3C3=CCC5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(C(=O)O)C6CC[C@@]5(C)[C@]3(C)CC4)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O,1224.60077,[M+NH4]+,20.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@@H](OC(=O)[C@]34CCC(C)(C)CC3C3=CCC5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(C(=O)O)C6CC[C@@]5(C)[C@]3(C)CC4)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O +557131,CC1(C)CC[C@]23CO[C@@]4(CCC5[C@@]6(C)CC[C@H](O[C@@H]7OC[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@@](C)(CO)C6CC[C@@]5(C)[C@]4(C)C[C@H]2OC2OCC(O)C(O)C2O)C3C1,1269.6121,[M+FA]-,20.0,test,CC1(C)CC[C@]23CO[C@@]4(CCC5[C@@]6(C)CC[C@H](O[C@@H]7OC[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@@](C)(CO)C6CC[C@@]5(C)[C@]4(C)C[C@H]2OC2OCC(O)C(O)C2O)C3C1 +557132,CC1(C)CC[C@]23CO[C@@]4(CCC5[C@@]6(C)CC[C@H](O[C@@H]7OC[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@@](C)(CO)C6CC[C@@]5(C)[C@]4(C)C[C@H]2OC2OCC(O)C(O)C2O)C3C1,1269.6121,[M+FA]-,60.0,test,CC1(C)CC[C@]23CO[C@@]4(CCC5[C@@]6(C)CC[C@H](O[C@@H]7OC[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@@](C)(CO)C6CC[C@@]5(C)[C@]4(C)C[C@H]2OC2OCC(O)C(O)C2O)C3C1 +557133,CC1(C)CC[C@]23CO[C@@]4(CCC5[C@@]6(C)CC[C@H](O[C@@H]7OC[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@@](C)(CO)C6CC[C@@]5(C)[C@]4(C)C[C@H]2OC2OCC(O)C(O)C2O)C3C1,1225.62117,[M+H]+,20.0,test,CC1(C)CC[C@]23CO[C@@]4(CCC5[C@@]6(C)CC[C@H](O[C@@H]7OC[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@@](C)(CO)C6CC[C@@]5(C)[C@]4(C)C[C@H]2OC2OCC(O)C(O)C2O)C3C1 +557134,CC1(C)CC[C@]23CO[C@@]4(CCC5[C@@]6(C)CC[C@H](O[C@@H]7OC[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@@](C)(CO)C6CC[C@@]5(C)[C@]4(C)C[C@H]2OC2OCC(O)C(O)C2O)C3C1,1225.62117,[M+H]+,20.0,test,CC1(C)CC[C@]23CO[C@@]4(CCC5[C@@]6(C)CC[C@H](O[C@@H]7OC[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@@](C)(CO)C6CC[C@@]5(C)[C@]4(C)C[C@H]2OC2OCC(O)C(O)C2O)C3C1 +557135,CC1(C)CC[C@]23CO[C@@]4(CCC5[C@@]6(C)CC[C@H](O[C@@H]7OC[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@@](C)(CO)C6CC[C@@]5(C)[C@]4(C)C[C@H]2OC2OCC(O)C(O)C2O)C3C1,1225.62117,[M+H]+,60.0,test,CC1(C)CC[C@]23CO[C@@]4(CCC5[C@@]6(C)CC[C@H](O[C@@H]7OC[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@@](C)(CO)C6CC[C@@]5(C)[C@]4(C)C[C@H]2OC2OCC(O)C(O)C2O)C3C1 +557136,CC1(C)CC[C@]23CO[C@@]4(CCC5[C@@]6(C)CC[C@H](O[C@@H]7OC[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@@](C)(CO)C6CC[C@@]5(C)[C@]4(C)C[C@H]2OC2OCC(O)C(O)C2O)C3C1,1225.62117,[M+H]+,15.0,test,CC1(C)CC[C@]23CO[C@@]4(CCC5[C@@]6(C)CC[C@H](O[C@@H]7OC[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@@](C)(CO)C6CC[C@@]5(C)[C@]4(C)C[C@H]2OC2OCC(O)C(O)C2O)C3C1 +557137,CC1(C)CC[C@]23CO[C@@]4(CCC5[C@@]6(C)CC[C@H](O[C@@H]7OC[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@@](C)(CO)C6CC[C@@]5(C)[C@]4(C)C[C@H]2OC2OCC(O)C(O)C2O)C3C1,1225.62117,[M+H]+,20.0,test,CC1(C)CC[C@]23CO[C@@]4(CCC5[C@@]6(C)CC[C@H](O[C@@H]7OC[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@@](C)(CO)C6CC[C@@]5(C)[C@]4(C)C[C@H]2OC2OCC(O)C(O)C2O)C3C1 +557138,CC(C)[C@H](N)C(=O)O,118.08626,[M+H]+,20.0,test,CC(C)[C@H](N)C(=O)O +557139,CC(C)[C@H](N)C(=O)O,118.08626,[M+H]+,60.0,test,CC(C)[C@H](N)C(=O)O +557140,CC(C)[C@H](N)C(=O)O,118.08626,[M+H]+,15.0,test,CC(C)[C@H](N)C(=O)O +557141,CC(C)[C@H](N)C(=O)O,118.08626,[M+H]+,20.0,test,CC(C)[C@H](N)C(=O)O +557142,O=C(O)c1ccnn1C(F)F,161.01681,[M-H]-,20.0,test,O=C(O)c1ccnn1C(F)F +557143,O=C(O)c1ccnn1C(F)F,161.01681,[M-H]-,20.0,test,O=C(O)c1ccnn1C(F)F +557144,O=C(O)c1ccnn1C(F)F,161.01681,[M-H]-,15.0,test,O=C(O)c1ccnn1C(F)F +557145,O=C(O)c1ccnn1C(F)F,161.01681,[M-H]-,20.0,test,O=C(O)c1ccnn1C(F)F +557146,O=C(O)c1ccnn1C(F)F,161.01681,[M-H]-,15.0,test,O=C(O)c1ccnn1C(F)F +557147,O=C(O)c1ccnn1C(F)F,161.01681,[M-H]-,20.0,test,O=C(O)c1ccnn1C(F)F +557148,O=C(O)c1cn(C(F)F)nc1,161.01681,[M-H]-,20.0,test,O=C(O)c1cnn(C(F)F)c1 +557149,O=C(O)c1cn(C(F)F)nc1,161.01681,[M-H]-,20.0,test,O=C(O)c1cnn(C(F)F)c1 +557150,O=C(O)c1cn(C(F)F)nc1,161.01681,[M-H]-,60.0,test,O=C(O)c1cnn(C(F)F)c1 +557151,O=C(O)c1cn(C(F)F)nc1,161.01681,[M-H]-,15.0,test,O=C(O)c1cnn(C(F)F)c1 +557152,O=C(O)c1cn(C(F)F)nc1,161.01681,[M-H]-,20.0,test,O=C(O)c1cnn(C(F)F)c1 +557153,O=C(O)c1nn(C(F)F)cc1,161.01681,[M-H]-,20.0,test,O=C(O)c1ccn(C(F)F)n1 +557154,O=C(O)c1nn(C(F)F)cc1,161.01681,[M-H]-,20.0,test,O=C(O)c1ccn(C(F)F)n1 +557155,O=C(O)c1nn(C(F)F)cc1,161.01681,[M-H]-,15.0,test,O=C(O)c1ccn(C(F)F)n1 +557156,O=C(O)c1nn(C(F)F)cc1,161.01681,[M-H]-,20.0,test,O=C(O)c1ccn(C(F)F)n1 +557157,OB(O)c1cnc(Br)cc1,199.95239,[M-H]-,20.0,test,OB(O)c1ccc(Br)nc1 +557158,OB(O)c1cnc(Br)cc1,199.95239,[M-H]-,60.0,test,OB(O)c1ccc(Br)nc1 +557159,OB(O)c1cnc(Br)cc1,199.95239,[M-H]-,15.0,test,OB(O)c1ccc(Br)nc1 +557160,OB(O)c1cnc(Br)cc1,199.95239,[M-H]-,20.0,test,OB(O)c1ccc(Br)nc1 +557161,OB(O)c1cnc(Br)cc1,245.95787,[M+FA]-,20.0,test,OB(O)c1ccc(Br)nc1 +557162,OB(O)c1cnc(Br)cc1,245.95787,[M+FA]-,20.0,test,OB(O)c1ccc(Br)nc1 +557163,OB(O)c1cnc(Br)cc1,245.95787,[M+FA]-,60.0,test,OB(O)c1ccc(Br)nc1 +557164,OB(O)c1cnc(Br)cc1,245.95787,[M+FA]-,15.0,test,OB(O)c1ccc(Br)nc1 +557165,OB(O)c1cnc(Br)cc1,245.95787,[M+FA]-,20.0,test,OB(O)c1ccc(Br)nc1 +557166,OB(O)c1cnc(Br)cc1,201.96695,[M+H]+,20.0,test,OB(O)c1ccc(Br)nc1 +557167,OB(O)c1cnc(Br)cc1,201.96695,[M+H]+,20.0,test,OB(O)c1ccc(Br)nc1 +557168,OB(O)c1cnc(Br)cc1,201.96695,[M+H]+,60.0,test,OB(O)c1ccc(Br)nc1 +557169,OB(O)c1cnc(Br)cc1,201.96695,[M+H]+,20.0,test,OB(O)c1ccc(Br)nc1 +557170,OB(O)c1cnc(Br)cc1,201.96695,[M+H]+,45.0,test,OB(O)c1ccc(Br)nc1 +557171,OB(O)c1cnc(Br)cc1,201.96695,[M+H]+,60.0,test,OB(O)c1ccc(Br)nc1 +557172,OB(O)c1cnc(Br)cc1,201.96695,[M+H]+,20.0,test,OB(O)c1ccc(Br)nc1 +557173,OB(O)c1cnc(Br)cc1,201.96695,[M+H]+,45.0,test,OB(O)c1ccc(Br)nc1 +557174,O=C(O)Cn1cc(Cl)cn1,158.99668,[M-H]-,20.0,test,O=C(O)Cn1cc(Cl)cn1 +557175,O=C(O)Cn1cc(Cl)cn1,158.99668,[M-H]-,20.0,test,O=C(O)Cn1cc(Cl)cn1 +557176,O=C(O)Cn1cc(Cl)cn1,158.99668,[M-H]-,60.0,test,O=C(O)Cn1cc(Cl)cn1 +557177,O=C(O)Cn1cc(Cl)cn1,158.99668,[M-H]-,15.0,test,O=C(O)Cn1cc(Cl)cn1 +557178,O=C(O)Cn1cc(Cl)cn1,158.99668,[M-H]-,20.0,test,O=C(O)Cn1cc(Cl)cn1 +557179,Cn1ncc(Cl)c1C(=O)O,158.99668,[M-H]-,20.0,test,Cn1ncc(Cl)c1C(=O)O +557180,Cn1ncc(Cl)c1C(=O)O,158.99668,[M-H]-,20.0,test,Cn1ncc(Cl)c1C(=O)O +557181,Cn1ncc(Cl)c1C(=O)O,158.99668,[M-H]-,60.0,test,Cn1ncc(Cl)c1C(=O)O +557182,Cn1ncc(Cl)c1C(=O)O,158.99668,[M-H]-,15.0,test,Cn1ncc(Cl)c1C(=O)O +557183,Cn1ncc(Cl)c1C(=O)O,158.99668,[M-H]-,20.0,test,Cn1ncc(Cl)c1C(=O)O +557184,O=C(O)Cn1cccn1,125.03565,[M-H]-,20.0,test,O=C(O)Cn1cccn1 +557185,O=C(O)Cn1cccn1,125.03565,[M-H]-,15.0,test,O=C(O)Cn1cccn1 +557186,O=C(O)Cn1cccn1,125.03565,[M-H]-,20.0,test,O=C(O)Cn1cccn1 +557187,Cn1nccc1C(=O)O,125.03565,[M-H]-,20.0,test,Cn1nccc1C(=O)O +557188,Cn1nccc1C(=O)O,125.03565,[M-H]-,60.0,test,Cn1nccc1C(=O)O +557189,Cn1nccc1C(=O)O,125.03565,[M-H]-,15.0,test,Cn1nccc1C(=O)O +557190,Cn1nccc1C(=O)O,125.03565,[M-H]-,20.0,test,Cn1nccc1C(=O)O +557191,Cc1cc(C(=O)O)n[nH]1,125.03565,[M-H]-,20.0,test,Cc1cc(C(=O)O)n[nH]1 +557192,Cc1cc(C(=O)O)n[nH]1,125.03565,[M-H]-,60.0,test,Cc1cc(C(=O)O)n[nH]1 +557193,Cc1cc(C(=O)O)n[nH]1,125.03565,[M-H]-,15.0,test,Cc1cc(C(=O)O)n[nH]1 +557194,Cc1cc(C(=O)O)n[nH]1,125.03565,[M-H]-,20.0,test,Cc1cc(C(=O)O)n[nH]1 +557195,Cc1ncc(C(=O)O)[nH]1,127.0502,[M+H]+,20.0,test,Cc1ncc(C(=O)O)[nH]1 +557196,Cc1ncc(C(=O)O)[nH]1,127.0502,[M+H]+,20.0,test,Cc1ncc(C(=O)O)[nH]1 +557197,Cc1ncc(C(=O)O)[nH]1,127.0502,[M+H]+,60.0,test,Cc1ncc(C(=O)O)[nH]1 +557198,Cc1ncc(C(=O)O)[nH]1,127.0502,[M+H]+,20.0,test,Cc1ncc(C(=O)O)[nH]1 +557199,Cc1ncc(C(=O)O)[nH]1,127.0502,[M+H]+,60.0,test,Cc1ncc(C(=O)O)[nH]1 +557200,O=C(O)Cn1cccn1,127.0502,[M+H]+,20.0,test,O=C(O)Cn1cccn1 +557201,O=C(O)Cn1cccn1,127.0502,[M+H]+,20.0,test,O=C(O)Cn1cccn1 +557202,O=C(O)Cn1cccn1,127.0502,[M+H]+,60.0,test,O=C(O)Cn1cccn1 +557203,O=C(O)Cn1cccn1,127.0502,[M+H]+,30.0,test,O=C(O)Cn1cccn1 +557204,O=C(O)Cn1cccn1,127.0502,[M+H]+,20.0,test,O=C(O)Cn1cccn1 +557205,Cc1c(C(=O)O)cn[nH]1,127.0502,[M+H]+,20.0,test,Cc1[nH]ncc1C(=O)O +557206,Cc1c(C(=O)O)cn[nH]1,127.0502,[M+H]+,20.0,test,Cc1[nH]ncc1C(=O)O +557207,Cc1c(C(=O)O)cn[nH]1,127.0502,[M+H]+,60.0,test,Cc1[nH]ncc1C(=O)O +557208,Cc1c(C(=O)O)cn[nH]1,127.0502,[M+H]+,30.0,test,Cc1[nH]ncc1C(=O)O +557209,Cc1c(C(=O)O)cn[nH]1,127.0502,[M+H]+,20.0,test,Cc1[nH]ncc1C(=O)O +557210,Cc1c(C(=O)O)cn[nH]1,127.0502,[M+H]+,60.0,test,Cc1[nH]ncc1C(=O)O +557211,Cc1c(C(=O)O)cn[nH]1,127.0502,[M+H]+,30.0,test,Cc1[nH]ncc1C(=O)O +557212,Cc1c(C(=O)O)cn[nH]1,127.0502,[M+H]+,20.0,test,Cc1[nH]ncc1C(=O)O +557213,O=C(O)Cn1ccnc1,127.0502,[M+H]+,20.0,test,O=C(O)Cn1ccnc1 +557214,O=C(O)Cn1ccnc1,127.0502,[M+H]+,20.0,test,O=C(O)Cn1ccnc1 +557215,O=C(O)Cn1ccnc1,127.0502,[M+H]+,60.0,test,O=C(O)Cn1ccnc1 +557216,O=C(O)Cn1ccnc1,127.0502,[M+H]+,15.0,test,O=C(O)Cn1ccnc1 +557217,O=C(O)Cn1ccnc1,127.0502,[M+H]+,20.0,test,O=C(O)Cn1ccnc1 +557218,Cn1cncc1C(=O)O,127.0502,[M+H]+,20.0,test,Cn1cncc1C(=O)O +557219,Cn1cncc1C(=O)O,127.0502,[M+H]+,20.0,test,Cn1cncc1C(=O)O +557220,Cn1cncc1C(=O)O,127.0502,[M+H]+,60.0,test,Cn1cncc1C(=O)O +557221,Cn1cncc1C(=O)O,127.0502,[M+H]+,20.0,test,Cn1cncc1C(=O)O +557222,Cn1cncc1C(=O)O,127.0502,[M+H]+,45.0,test,Cn1cncc1C(=O)O +557223,Cn1cncc1C(=O)O,127.0502,[M+H]+,60.0,test,Cn1cncc1C(=O)O +557224,Cn1cncc1C(=O)O,127.0502,[M+H]+,20.0,test,Cn1cncc1C(=O)O +557225,Cn1cncc1C(=O)O,127.0502,[M+H]+,45.0,test,Cn1cncc1C(=O)O +557226,Cn1cnc(C(=O)O)c1,127.0502,[M+H]+,20.0,test,Cn1cnc(C(=O)O)c1 +557227,Cn1cnc(C(=O)O)c1,127.0502,[M+H]+,20.0,test,Cn1cnc(C(=O)O)c1 +557228,Cn1cnc(C(=O)O)c1,127.0502,[M+H]+,60.0,test,Cn1cnc(C(=O)O)c1 +557229,Cn1cnc(C(=O)O)c1,127.0502,[M+H]+,15.0,test,Cn1cnc(C(=O)O)c1 +557230,Cn1cnc(C(=O)O)c1,127.0502,[M+H]+,20.0,test,Cn1cnc(C(=O)O)c1 +557231,Cc1cc(C(=O)O)n[nH]1,127.0502,[M+H]+,20.0,test,Cc1cc(C(=O)O)n[nH]1 +557232,Cc1cc(C(=O)O)n[nH]1,127.0502,[M+H]+,20.0,test,Cc1cc(C(=O)O)n[nH]1 +557233,Cc1cc(C(=O)O)n[nH]1,127.0502,[M+H]+,60.0,test,Cc1cc(C(=O)O)n[nH]1 +557234,Cc1cc(C(=O)O)n[nH]1,127.0502,[M+H]+,20.0,test,Cc1cc(C(=O)O)n[nH]1 +557235,Cc1cc(C(=O)O)n[nH]1,127.0502,[M+H]+,60.0,test,Cc1cc(C(=O)O)n[nH]1 +557236,Cn1nccc1C(=O)O,127.0502,[M+H]+,20.0,test,Cn1nccc1C(=O)O +557237,Cn1nccc1C(=O)O,127.0502,[M+H]+,20.0,test,Cn1nccc1C(=O)O +557238,Cn1nccc1C(=O)O,127.0502,[M+H]+,60.0,test,Cn1nccc1C(=O)O +557239,Cn1nccc1C(=O)O,127.0502,[M+H]+,30.0,test,Cn1nccc1C(=O)O +557240,Cn1nccc1C(=O)O,127.0502,[M+H]+,20.0,test,Cn1nccc1C(=O)O +557241,O=C(O)Cc1cnc[nH]1,127.0502,[M+H]+,20.0,test,O=C(O)Cc1cnc[nH]1 +557242,O=C(O)Cc1cnc[nH]1,127.0502,[M+H]+,20.0,test,O=C(O)Cc1cnc[nH]1 +557243,O=C(O)Cc1cnc[nH]1,127.0502,[M+H]+,60.0,test,O=C(O)Cc1cnc[nH]1 +557244,O=C(O)Cc1cnc[nH]1,127.0502,[M+H]+,30.0,test,O=C(O)Cc1cnc[nH]1 +557245,O=C(O)Cc1cnc[nH]1,127.0502,[M+H]+,20.0,test,O=C(O)Cc1cnc[nH]1 +557246,O=C(O)Cn1ccnc1,127.0502,[M+H]+,60.0,test,O=C(O)Cn1ccnc1 +557247,O=C(O)Cn1ccnc1,127.0502,[M+H]+,60.0,test,O=C(O)Cn1ccnc1 +557248,O=C(O)Cn1ccnc1,127.0502,[M+H]+,20.0,test,O=C(O)Cn1ccnc1 +557249,O=C(O)Cn1ccnc1,127.0502,[M+H]+,60.0,test,O=C(O)Cn1ccnc1 +557250,O=C(O)Cn1ccnc1,127.0502,[M+H]+,60.0,test,O=C(O)Cn1ccnc1 +557251,COc1nccc(N)n1,126.06619,[M+H]+,20.0,test,COc1nccc(N)n1 +557252,COc1nccc(N)n1,126.06619,[M+H]+,20.0,test,COc1nccc(N)n1 +557253,COc1nccc(N)n1,126.06619,[M+H]+,60.0,test,COc1nccc(N)n1 +557254,COc1nccc(N)n1,126.06619,[M+H]+,20.0,test,COc1nccc(N)n1 +557255,COc1nccc(N)n1,126.06619,[M+H]+,45.0,test,COc1nccc(N)n1 +557256,Cc1c(N)[nH]c(=O)nc1,126.06619,[M+H]+,20.0,test,Cc1cnc(=O)[nH]c1N +557257,Cc1c(N)[nH]c(=O)nc1,126.06619,[M+H]+,20.0,test,Cc1cnc(=O)[nH]c1N +557258,Cc1c(N)[nH]c(=O)nc1,126.06619,[M+H]+,60.0,test,Cc1cnc(=O)[nH]c1N +557259,Cc1c(N)[nH]c(=O)nc1,126.06619,[M+H]+,20.0,test,Cc1cnc(=O)[nH]c1N +557260,Cc1c(N)[nH]c(=O)nc1,126.06619,[M+H]+,45.0,test,Cc1cnc(=O)[nH]c1N +557261,O=C(O)CC[C@H](O)C(=O)O,147.0299,[M-H]-,20.0,test,O=C(O)CC[C@H](O)C(=O)O +557262,O=C(O)CC[C@H](O)C(=O)O,147.0299,[M-H]-,20.0,test,O=C(O)CC[C@H](O)C(=O)O +557263,O=C(O)CC[C@H](O)C(=O)O,147.0299,[M-H]-,60.0,test,O=C(O)CC[C@H](O)C(=O)O +557264,O=C(O)CC[C@H](O)C(=O)O,147.0299,[M-H]-,30.0,test,O=C(O)CC[C@H](O)C(=O)O +557265,O=C(O)CC[C@H](O)C(=O)O,147.0299,[M-H]-,20.0,test,O=C(O)CC[C@H](O)C(=O)O +557266,O=C1O[C@H](CO)[C@@H](O)[C@H]1O,147.0299,[M-H]-,20.0,test,O=C1O[C@H](CO)[C@@H](O)[C@H]1O +557267,O=C1O[C@H](CO)[C@@H](O)[C@H]1O,147.0299,[M-H]-,60.0,test,O=C1O[C@H](CO)[C@@H](O)[C@H]1O +557268,O=C1O[C@H](CO)[C@@H](O)[C@H]1O,147.0299,[M-H]-,20.0,test,O=C1O[C@H](CO)[C@@H](O)[C@H]1O +557269,O=C1O[C@H](CO)[C@@H](O)[C@H]1O,147.0299,[M-H]-,20.0,test,O=C1O[C@H](CO)[C@@H](O)[C@H]1O +557270,O=C1O[C@H](CO)[C@@H](O)[C@H]1O,183.00657,[M+Cl]-,20.0,test,O=C1O[C@H](CO)[C@@H](O)[C@H]1O +557271,O=C1O[C@H](CO)[C@@H](O)[C@H]1O,183.00657,[M+Cl]-,20.0,test,O=C1O[C@H](CO)[C@@H](O)[C@H]1O +557272,O=C1O[C@H](CO)[C@@H](O)[C@H]1O,183.00657,[M+Cl]-,60.0,test,O=C1O[C@H](CO)[C@@H](O)[C@H]1O +557273,O=C1O[C@H](CO)[C@@H](O)[C@H]1O,183.00657,[M+Cl]-,15.0,test,O=C1O[C@H](CO)[C@@H](O)[C@H]1O +557274,O=C1O[C@H](CO)[C@@H](O)[C@H]1O,183.00657,[M+Cl]-,20.0,test,O=C1O[C@H](CO)[C@@H](O)[C@H]1O +557275,O=C1O[C@H](CO)[C@@H](O)[C@H]1O,193.03538,[M+FA]-,20.0,test,O=C1O[C@H](CO)[C@@H](O)[C@H]1O +557276,O=C1O[C@H](CO)[C@@H](O)[C@H]1O,193.03538,[M+FA]-,20.0,test,O=C1O[C@H](CO)[C@@H](O)[C@H]1O +557277,O=C1O[C@H](CO)[C@@H](O)[C@H]1O,193.03538,[M+FA]-,60.0,test,O=C1O[C@H](CO)[C@@H](O)[C@H]1O +557278,O=C1O[C@H](CO)[C@@H](O)[C@H]1O,193.03538,[M+FA]-,15.0,test,O=C1O[C@H](CO)[C@@H](O)[C@H]1O +557279,O=C1O[C@H](CO)[C@@H](O)[C@H]1O,193.03538,[M+FA]-,20.0,test,O=C1O[C@H](CO)[C@@H](O)[C@H]1O +557280,O=C(O)CC(O)CC(=O)O,147.0299,[M-H]-,20.0,test,O=C(O)CC(O)CC(=O)O +557281,O=C(O)CC(O)CC(=O)O,147.0299,[M-H]-,60.0,test,O=C(O)CC(O)CC(=O)O +557282,O=C(O)CC(O)CC(=O)O,147.0299,[M-H]-,15.0,test,O=C(O)CC(O)CC(=O)O +557283,O=C(O)CC(O)CC(=O)O,147.0299,[M-H]-,20.0,test,O=C(O)CC(O)CC(=O)O +557284,NC(N)=N[C@@H](CC(=O)O)C(=O)O,176.06658,[M+H]+,20.0,test,NC(N)=N[C@@H](CC(=O)O)C(=O)O +557285,NC(N)=N[C@@H](CC(=O)O)C(=O)O,176.06658,[M+H]+,20.0,test,NC(N)=N[C@@H](CC(=O)O)C(=O)O +557286,NC(N)=N[C@@H](CC(=O)O)C(=O)O,176.06658,[M+H]+,60.0,test,NC(N)=N[C@@H](CC(=O)O)C(=O)O +557287,NC(N)=N[C@@H](CC(=O)O)C(=O)O,176.06658,[M+H]+,30.0,test,NC(N)=N[C@@H](CC(=O)O)C(=O)O +557288,NC(N)=N[C@@H](CC(=O)O)C(=O)O,176.06658,[M+H]+,20.0,test,NC(N)=N[C@@H](CC(=O)O)C(=O)O +557289,CC(C)C[C@H]1C(=O)O[C@H](Cc2ccc(N3CCOCC3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](Cc2ccc(N3CCOCC3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N1C,1163.6497,[M+FA]-,20.0,test,CC(C)C[C@H]1C(=O)O[C@H](Cc2ccc(N3CCOCC3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](Cc2ccc(N3CCOCC3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N1C +557290,CC(C)C[C@H]1C(=O)O[C@H](Cc2ccc(N3CCOCC3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](Cc2ccc(N3CCOCC3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N1C,1163.6497,[M+FA]-,20.0,test,CC(C)C[C@H]1C(=O)O[C@H](Cc2ccc(N3CCOCC3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](Cc2ccc(N3CCOCC3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N1C +557291,CC(C)C[C@H]1C(=O)O[C@H](Cc2ccc(N3CCOCC3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](Cc2ccc(N3CCOCC3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N1C,1163.6497,[M+FA]-,60.0,test,CC(C)C[C@H]1C(=O)O[C@H](Cc2ccc(N3CCOCC3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](Cc2ccc(N3CCOCC3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N1C +557292,CC(C)C[C@H]1C(=O)O[C@H](Cc2ccc(N3CCOCC3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](Cc2ccc(N3CCOCC3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N1C,1163.6497,[M+FA]-,15.0,test,CC(C)C[C@H]1C(=O)O[C@H](Cc2ccc(N3CCOCC3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](Cc2ccc(N3CCOCC3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N1C +557293,CC(C)C[C@H]1C(=O)O[C@H](Cc2ccc(N3CCOCC3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](Cc2ccc(N3CCOCC3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N1C,1163.6497,[M+FA]-,20.0,test,CC(C)C[C@H]1C(=O)O[C@H](Cc2ccc(N3CCOCC3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](Cc2ccc(N3CCOCC3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N1C +557294,CC(C)C[C@H]1C(=O)O[C@H](Cc2ccc(N3CCOCC3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](Cc2ccc(N3CCOCC3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N1C,1163.6497,[M+FA]-,60.0,test,CC(C)C[C@H]1C(=O)O[C@H](Cc2ccc(N3CCOCC3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](Cc2ccc(N3CCOCC3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N1C +557295,CC(C)C[C@H]1C(=O)O[C@H](Cc2ccc(N3CCOCC3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](Cc2ccc(N3CCOCC3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N1C,1163.6497,[M+FA]-,15.0,test,CC(C)C[C@H]1C(=O)O[C@H](Cc2ccc(N3CCOCC3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](Cc2ccc(N3CCOCC3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N1C +557296,CC(C)C[C@H]1C(=O)O[C@H](Cc2ccc(N3CCOCC3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](Cc2ccc(N3CCOCC3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N1C,1163.6497,[M+FA]-,20.0,test,CC(C)C[C@H]1C(=O)O[C@H](Cc2ccc(N3CCOCC3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](Cc2ccc(N3CCOCC3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N1C +557297,CC(C)C[C@H]1C(=O)O[C@H](Cc2ccc(N3CCOCC3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](Cc2ccc(N3CCOCC3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N1C,1119.65878,[M+H]+,20.0,test,CC(C)C[C@H]1C(=O)O[C@H](Cc2ccc(N3CCOCC3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](Cc2ccc(N3CCOCC3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N1C +557298,CC(C)C[C@H]1C(=O)O[C@H](Cc2ccc(N3CCOCC3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](Cc2ccc(N3CCOCC3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N1C,1119.65878,[M+H]+,20.0,test,CC(C)C[C@H]1C(=O)O[C@H](Cc2ccc(N3CCOCC3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](Cc2ccc(N3CCOCC3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N1C +557299,CC(C)C[C@H]1C(=O)O[C@H](Cc2ccc(N3CCOCC3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](Cc2ccc(N3CCOCC3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N1C,1119.65878,[M+H]+,60.0,test,CC(C)C[C@H]1C(=O)O[C@H](Cc2ccc(N3CCOCC3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](Cc2ccc(N3CCOCC3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N1C +557300,CC(C)C[C@H]1C(=O)O[C@H](Cc2ccc(N3CCOCC3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](Cc2ccc(N3CCOCC3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N1C,1119.65878,[M+H]+,30.0,test,CC(C)C[C@H]1C(=O)O[C@H](Cc2ccc(N3CCOCC3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](Cc2ccc(N3CCOCC3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N1C +557301,CC(C)C[C@H]1C(=O)O[C@H](Cc2ccc(N3CCOCC3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](Cc2ccc(N3CCOCC3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N1C,1119.65878,[M+H]+,20.0,test,CC(C)C[C@H]1C(=O)O[C@H](Cc2ccc(N3CCOCC3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](Cc2ccc(N3CCOCC3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N1C +557302,CC(C)C[C@H]1C(=O)O[C@H](Cc2ccc(N3CCOCC3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](Cc2ccc(N3CCOCC3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N1C,1136.68532,[M+NH4]+,20.0,test,CC(C)C[C@H]1C(=O)O[C@H](Cc2ccc(N3CCOCC3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](Cc2ccc(N3CCOCC3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N1C +557303,CC(C)C[C@H]1C(=O)O[C@H](Cc2ccc(N3CCOCC3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](Cc2ccc(N3CCOCC3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N1C,1136.68532,[M+NH4]+,20.0,test,CC(C)C[C@H]1C(=O)O[C@H](Cc2ccc(N3CCOCC3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](Cc2ccc(N3CCOCC3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N1C +557304,CC(C)C[C@H]1C(=O)O[C@H](Cc2ccc(N3CCOCC3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](Cc2ccc(N3CCOCC3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N1C,1136.68532,[M+NH4]+,60.0,test,CC(C)C[C@H]1C(=O)O[C@H](Cc2ccc(N3CCOCC3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](Cc2ccc(N3CCOCC3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N1C +557305,CC(C)C[C@H]1C(=O)O[C@H](Cc2ccc(N3CCOCC3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](Cc2ccc(N3CCOCC3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N1C,1136.68532,[M+NH4]+,15.0,test,CC(C)C[C@H]1C(=O)O[C@H](Cc2ccc(N3CCOCC3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](Cc2ccc(N3CCOCC3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N1C +557306,CC(C)C[C@H]1C(=O)O[C@H](Cc2ccc(N3CCOCC3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](Cc2ccc(N3CCOCC3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N1C,1136.68532,[M+NH4]+,20.0,test,CC(C)C[C@H]1C(=O)O[C@H](Cc2ccc(N3CCOCC3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](Cc2ccc(N3CCOCC3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N1C +557307,CC(C)C[C@H]1C(=O)O[C@H](Cc2ccc(N3CCOCC3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](Cc2ccc(N3CCOCC3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N1C,1141.64072,[M+Na]+,20.0,test,CC(C)C[C@H]1C(=O)O[C@H](Cc2ccc(N3CCOCC3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](Cc2ccc(N3CCOCC3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N1C +557308,CC(C)C[C@H]1C(=O)O[C@H](Cc2ccc(N3CCOCC3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](Cc2ccc(N3CCOCC3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N1C,1141.64072,[M+Na]+,20.0,test,CC(C)C[C@H]1C(=O)O[C@H](Cc2ccc(N3CCOCC3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](Cc2ccc(N3CCOCC3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N1C +557309,CC(C)C[C@H]1C(=O)O[C@H](Cc2ccc(N3CCOCC3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](Cc2ccc(N3CCOCC3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N1C,1141.64072,[M+Na]+,60.0,test,CC(C)C[C@H]1C(=O)O[C@H](Cc2ccc(N3CCOCC3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](Cc2ccc(N3CCOCC3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N1C +557310,CC(C)C[C@H]1C(=O)O[C@H](Cc2ccc(N3CCOCC3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](Cc2ccc(N3CCOCC3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N1C,1141.64072,[M+Na]+,45.0,test,CC(C)C[C@H]1C(=O)O[C@H](Cc2ccc(N3CCOCC3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](Cc2ccc(N3CCOCC3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N1C +557311,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,1311.62266,[M+FA]-,20.0,test,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 +557312,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,1311.62266,[M+FA]-,60.0,test,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 +557313,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,1267.63174,[M+H]+,20.0,test,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 +557314,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,1267.63174,[M+H]+,20.0,test,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 +557315,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,1267.63174,[M+H]+,30.0,test,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 +557316,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,1267.63174,[M+H]+,60.0,test,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 +557317,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,1267.63174,[M+H]+,20.0,test,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 +557318,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)C[C@]45C)C3(C)C)O[C@H](CO)[C@@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,1397.65944,[M+FA]-,20.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)C[C@]45C)C3(C)C)O[C@H](CO)[C@@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +557319,CC1OC(O[C@H]2CC[C@@]3(C)C(CC[C@]4(C)C3CC=C3C5CC(C)(C)CC[C@]5(C(=O)OC5OC(CO)C(OC6OCC(OC7OCC(O)C(O)C7O)C(O)C6O)C(O)C5O)CC[C@]34C)C2(C)C)C(O)C(O)C1OC1OC(CO)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O,1370.69506,[M+NH4]+,20.0,test,CC1OC(O[C@H]2CC[C@@]3(C)C(CC[C@]4(C)C3CC=C3C5CC(C)(C)CC[C@]5(C(=O)OC5OC(CO)C(OC6OCC(OC7OCC(O)C(O)C7O)C(O)C6O)C(O)C5O)CC[C@]34C)C2(C)C)C(O)C(O)C1OC1OC(CO)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O +557320,CC1OC(O[C@H]2CC[C@@]3(C)C(CC[C@]4(C)C3CC=C3C5CC(C)(C)CC[C@]5(C(=O)OC5OC(CO)C(OC6OCC(OC7OCC(O)C(O)C7O)C(O)C6O)C(O)C5O)CC[C@]34C)C2(C)C)C(O)C(O)C1OC1OC(CO)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O,1370.69506,[M+NH4]+,20.0,test,CC1OC(O[C@H]2CC[C@@]3(C)C(CC[C@]4(C)C3CC=C3C5CC(C)(C)CC[C@]5(C(=O)OC5OC(CO)C(OC6OCC(OC7OCC(O)C(O)C7O)C(O)C6O)C(O)C5O)CC[C@]34C)C2(C)C)C(O)C(O)C1OC1OC(CO)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O +557321,CC1OC(O[C@H]2CC[C@@]3(C)C(CC[C@]4(C)C3CC=C3C5CC(C)(C)CC[C@]5(C(=O)OC5OC(CO)C(OC6OCC(OC7OCC(O)C(O)C7O)C(O)C6O)C(O)C5O)CC[C@]34C)C2(C)C)C(O)C(O)C1OC1OC(CO)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O,1370.69506,[M+NH4]+,60.0,test,CC1OC(O[C@H]2CC[C@@]3(C)C(CC[C@]4(C)C3CC=C3C5CC(C)(C)CC[C@]5(C(=O)OC5OC(CO)C(OC6OCC(OC7OCC(O)C(O)C7O)C(O)C6O)C(O)C5O)CC[C@]34C)C2(C)C)C(O)C(O)C1OC1OC(CO)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O +557322,CC1OC(O[C@H]2CC[C@@]3(C)C(CC[C@]4(C)C3CC=C3C5CC(C)(C)CC[C@]5(C(=O)OC5OC(CO)C(OC6OCC(OC7OCC(O)C(O)C7O)C(O)C6O)C(O)C5O)CC[C@]34C)C2(C)C)C(O)C(O)C1OC1OC(CO)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O,1370.69506,[M+NH4]+,15.0,test,CC1OC(O[C@H]2CC[C@@]3(C)C(CC[C@]4(C)C3CC=C3C5CC(C)(C)CC[C@]5(C(=O)OC5OC(CO)C(OC6OCC(OC7OCC(O)C(O)C7O)C(O)C6O)C(O)C5O)CC[C@]34C)C2(C)C)C(O)C(O)C1OC1OC(CO)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O +557323,CC1OC(O[C@H]2CC[C@@]3(C)C(CC[C@]4(C)C3CC=C3C5CC(C)(C)CC[C@]5(C(=O)OC5OC(CO)C(OC6OCC(OC7OCC(O)C(O)C7O)C(O)C6O)C(O)C5O)CC[C@]34C)C2(C)C)C(O)C(O)C1OC1OC(CO)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O,1370.69506,[M+NH4]+,20.0,test,CC1OC(O[C@H]2CC[C@@]3(C)C(CC[C@]4(C)C3CC=C3C5CC(C)(C)CC[C@]5(C(=O)OC5OC(CO)C(OC6OCC(OC7OCC(O)C(O)C7O)C(O)C6O)C(O)C5O)CC[C@]34C)C2(C)C)C(O)C(O)C1OC1OC(CO)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O +557324,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)C[C@]45C)C3(C)C)O[C@H](CO)[C@@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,1370.69506,[M+NH4]+,20.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)C[C@]45C)C3(C)C)O[C@H](CO)[C@@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +557325,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)C[C@]45C)C3(C)C)O[C@H](CO)[C@@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,1370.69506,[M+NH4]+,20.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)C[C@]45C)C3(C)C)O[C@H](CO)[C@@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +557326,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)C[C@]45C)C3(C)C)O[C@H](CO)[C@@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,1370.69506,[M+NH4]+,15.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)C[C@]45C)C3(C)C)O[C@H](CO)[C@@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +557327,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)C[C@]45C)C3(C)C)O[C@H](CO)[C@@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,1370.69506,[M+NH4]+,20.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)C[C@]45C)C3(C)C)O[C@H](CO)[C@@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +557328,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)C[C@]45C)C3(C)C)O[C@H](CO)[C@@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,1370.69506,[M+NH4]+,15.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)C[C@]45C)C3(C)C)O[C@H](CO)[C@@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +557329,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)C[C@]45C)C3(C)C)O[C@H](CO)[C@@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,1370.69506,[M+NH4]+,20.0,test,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)C[C@]45C)C3(C)C)O[C@H](CO)[C@@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +557330,C=CC(C)(O)CC/C=C(\C)C(=O)OC1CC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(COC7OCC(O)C(O)C7O)C(O)C(OC7OCC(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6OC6OCC(O)C(O)C6O)C(C)(C)C5CCC43C)C2CC1(C)C,1357.67979,[M-H]-,20.0,test,C=CC(C)(O)CC/C=C(\C)C(=O)OC1CC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(COC7OCC(O)C(O)C7O)C(O)C(OC7OCC(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6OC6OCC(O)C(O)C6O)C(C)(C)C5CCC43C)C2CC1(C)C +557331,C=CC(C)(O)CC/C=C(\C)C(=O)OC1CC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(COC7OCC(O)C(O)C7O)C(O)C(OC7OCC(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6OC6OCC(O)C(O)C6O)C(C)(C)C5CCC43C)C2CC1(C)C,1357.67979,[M-H]-,20.0,test,C=CC(C)(O)CC/C=C(\C)C(=O)OC1CC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(COC7OCC(O)C(O)C7O)C(O)C(OC7OCC(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6OC6OCC(O)C(O)C6O)C(C)(C)C5CCC43C)C2CC1(C)C +557332,C=CC(C)(O)CC/C=C(\C)C(=O)OC1CC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(COC7OCC(O)C(O)C7O)C(O)C(OC7OCC(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6OC6OCC(O)C(O)C6O)C(C)(C)C5CCC43C)C2CC1(C)C,1357.67979,[M-H]-,60.0,test,C=CC(C)(O)CC/C=C(\C)C(=O)OC1CC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(COC7OCC(O)C(O)C7O)C(O)C(OC7OCC(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6OC6OCC(O)C(O)C6O)C(C)(C)C5CCC43C)C2CC1(C)C +557333,C=CC(C)(O)CC/C=C(\C)C(=O)OC1CC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(COC7OCC(O)C(O)C7O)C(O)C(OC7OCC(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6OC6OCC(O)C(O)C6O)C(C)(C)C5CCC43C)C2CC1(C)C,1357.67979,[M-H]-,45.0,test,C=CC(C)(O)CC/C=C(\C)C(=O)OC1CC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(COC7OCC(O)C(O)C7O)C(O)C(OC7OCC(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6OC6OCC(O)C(O)C6O)C(C)(C)C5CCC43C)C2CC1(C)C +557334,C=CC(C)(O)CC/C=C(\C)C(=O)OC1CC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(COC7OCC(O)C(O)C7O)C(O)C(OC7OCC(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6OC6OCC(O)C(O)C6O)C(C)(C)C5CCC43C)C2CC1(C)C,1357.67979,[M-H]-,60.0,test,C=CC(C)(O)CC/C=C(\C)C(=O)OC1CC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(COC7OCC(O)C(O)C7O)C(O)C(OC7OCC(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6OC6OCC(O)C(O)C6O)C(C)(C)C5CCC43C)C2CC1(C)C +557335,C=CC(C)(O)CC/C=C(\C)C(=O)OC1CC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(COC7OCC(O)C(O)C7O)C(O)C(OC7OCC(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6OC6OCC(O)C(O)C6O)C(C)(C)C5CCC43C)C2CC1(C)C,1357.67979,[M-H]-,45.0,test,C=CC(C)(O)CC/C=C(\C)C(=O)OC1CC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(COC7OCC(O)C(O)C7O)C(O)C(OC7OCC(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6OC6OCC(O)C(O)C6O)C(C)(C)C5CCC43C)C2CC1(C)C +557336,C=CC(C)(O)CC/C=C(\C)C(=O)OC1CC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(COC7OCC(O)C(O)C7O)C(O)C(OC7OCC(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6OC6OCC(O)C(O)C6O)C(C)(C)C5CCC43C)C2CC1(C)C,1376.72089,[M+NH4]+,20.0,test,C=CC(C)(O)CC/C=C(\C)C(=O)OC1CC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(COC7OCC(O)C(O)C7O)C(O)C(OC7OCC(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6OC6OCC(O)C(O)C6O)C(C)(C)C5CCC43C)C2CC1(C)C +557337,C=CC(C)(O)CC/C=C(\C)C(=O)OC1CC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(COC7OCC(O)C(O)C7O)C(O)C(OC7OCC(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6OC6OCC(O)C(O)C6O)C(C)(C)C5CCC43C)C2CC1(C)C,1376.72089,[M+NH4]+,20.0,test,C=CC(C)(O)CC/C=C(\C)C(=O)OC1CC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(COC7OCC(O)C(O)C7O)C(O)C(OC7OCC(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6OC6OCC(O)C(O)C6O)C(C)(C)C5CCC43C)C2CC1(C)C +557338,C=CC(C)(O)CC/C=C(\C)C(=O)OC1CC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(COC7OCC(O)C(O)C7O)C(O)C(OC7OCC(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6OC6OCC(O)C(O)C6O)C(C)(C)C5CCC43C)C2CC1(C)C,1376.72089,[M+NH4]+,60.0,test,C=CC(C)(O)CC/C=C(\C)C(=O)OC1CC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(COC7OCC(O)C(O)C7O)C(O)C(OC7OCC(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6OC6OCC(O)C(O)C6O)C(C)(C)C5CCC43C)C2CC1(C)C +557339,C=CC(C)(O)CC/C=C(\C)C(=O)OC1CC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(COC7OCC(O)C(O)C7O)C(O)C(OC7OCC(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6OC6OCC(O)C(O)C6O)C(C)(C)C5CCC43C)C2CC1(C)C,1376.72089,[M+NH4]+,15.0,test,C=CC(C)(O)CC/C=C(\C)C(=O)OC1CC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(COC7OCC(O)C(O)C7O)C(O)C(OC7OCC(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6OC6OCC(O)C(O)C6O)C(C)(C)C5CCC43C)C2CC1(C)C +557340,C=CC(C)(O)CC/C=C(\C)C(=O)OC1CC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(COC7OCC(O)C(O)C7O)C(O)C(OC7OCC(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6OC6OCC(O)C(O)C6O)C(C)(C)C5CCC43C)C2CC1(C)C,1376.72089,[M+NH4]+,20.0,test,C=CC(C)(O)CC/C=C(\C)C(=O)OC1CC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(COC7OCC(O)C(O)C7O)C(O)C(OC7OCC(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6OC6OCC(O)C(O)C6O)C(C)(C)C5CCC43C)C2CC1(C)C +557341,C=CC(C)(O)CC/C=C(\C)C(=O)OC1CC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(COC7OCC(O)C(O)C7O)C(O)C(OC7OCC(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6OC6OCC(O)C(O)C6O)C(C)(C)C5CCC43C)C2CC1(C)C,1376.72089,[M+NH4]+,60.0,test,C=CC(C)(O)CC/C=C(\C)C(=O)OC1CC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(COC7OCC(O)C(O)C7O)C(O)C(OC7OCC(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6OC6OCC(O)C(O)C6O)C(C)(C)C5CCC43C)C2CC1(C)C +557342,C=CC(C)(O)CC/C=C(\C)C(=O)OC1CC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(COC7OCC(O)C(O)C7O)C(O)C(OC7OCC(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6OC6OCC(O)C(O)C6O)C(C)(C)C5CCC43C)C2CC1(C)C,1376.72089,[M+NH4]+,15.0,test,C=CC(C)(O)CC/C=C(\C)C(=O)OC1CC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(COC7OCC(O)C(O)C7O)C(O)C(OC7OCC(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6OC6OCC(O)C(O)C6O)C(C)(C)C5CCC43C)C2CC1(C)C +557343,C=CC(C)(O)CC/C=C(\C)C(=O)OC1CC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(COC7OCC(O)C(O)C7O)C(O)C(OC7OCC(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6OC6OCC(O)C(O)C6O)C(C)(C)C5CCC43C)C2CC1(C)C,1376.72089,[M+NH4]+,20.0,test,C=CC(C)(O)CC/C=C(\C)C(=O)OC1CC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(COC7OCC(O)C(O)C7O)C(O)C(OC7OCC(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6OC6OCC(O)C(O)C6O)C(C)(C)C5CCC43C)C2CC1(C)C +557344,CC(C(=O)O)N1CCNC1=O,159.07642,[M+H]+,20.0,test,CC(C(=O)O)N1CCNC1=O +557345,CC(C(=O)O)N1CCNC1=O,159.07642,[M+H]+,20.0,test,CC(C(=O)O)N1CCNC1=O +557346,CC(C(=O)O)N1CCNC1=O,159.07642,[M+H]+,60.0,test,CC(C(=O)O)N1CCNC1=O +557347,CC(C(=O)O)N1CCNC1=O,159.07642,[M+H]+,15.0,test,CC(C(=O)O)N1CCNC1=O +557348,CC(C(=O)O)N1CCNC1=O,159.07642,[M+H]+,20.0,test,CC(C(=O)O)N1CCNC1=O +557349,O=C(O)CN1CCCNC1=O,141.06586,[M+H-H2O]+,30.0,test,O=C(O)CN1CCCNC1=O +557350,O=C(O)CN1CCCNC1=O,141.06586,[M+H-H2O]+,30.0,test,O=C(O)CN1CCCNC1=O +557351,O=C(O)CN1CCCNC1=O,141.06586,[M+H-H2O]+,20.0,test,O=C(O)CN1CCCNC1=O +557352,O=C(O)CN1CCCNC1=O,141.06586,[M+H-H2O]+,60.0,test,O=C(O)CN1CCCNC1=O +557353,O=C(O)CN1CCCNC1=O,141.06586,[M+H-H2O]+,30.0,test,O=C(O)CN1CCCNC1=O +557354,O=C(O)CN1CCCNC1=O,159.07642,[M+H]+,20.0,test,O=C(O)CN1CCCNC1=O +557355,O=C(O)CN1CCCNC1=O,159.07642,[M+H]+,20.0,test,O=C(O)CN1CCCNC1=O +557356,O=C(O)CN1CCCNC1=O,159.07642,[M+H]+,15.0,test,O=C(O)CN1CCCNC1=O +557357,O=C(O)CN1CCCNC1=O,159.07642,[M+H]+,60.0,test,O=C(O)CN1CCCNC1=O +557358,O=C(O)CN1CCCNC1=O,159.07642,[M+H]+,30.0,test,O=C(O)CN1CCCNC1=O +557359,O=C(O)CN1CCCNC1=O,159.07642,[M+H]+,20.0,test,O=C(O)CN1CCCNC1=O +557360,O=C(O)CN1CCCNC1=O,159.07642,[M+H]+,60.0,test,O=C(O)CN1CCCNC1=O +557361,O=C(O)CN1CCCNC1=O,159.07642,[M+H]+,20.0,test,O=C(O)CN1CCCNC1=O +557362,O=C(O)CN1CCCNC1=O,181.05836,[M+Na]+,20.0,test,O=C(O)CN1CCCNC1=O +557363,O=C(O)CN1CCCNC1=O,181.05836,[M+Na]+,20.0,test,O=C(O)CN1CCCNC1=O +557364,O=C(O)CN1CCCNC1=O,181.05836,[M+Na]+,60.0,test,O=C(O)CN1CCCNC1=O +557365,O=C(O)CN1CCCNC1=O,181.05836,[M+Na]+,30.0,test,O=C(O)CN1CCCNC1=O +557366,O=C(O)CN1CCCNC1=O,181.05836,[M+Na]+,20.0,test,O=C(O)CN1CCCNC1=O +557367,NC(=O)CN1CC(O)CC1=O,159.07642,[M+H]+,20.0,test,NC(=O)CN1CC(O)CC1=O +557368,NC(=O)CN1CC(O)CC1=O,159.07642,[M+H]+,20.0,test,NC(=O)CN1CC(O)CC1=O +557369,NC(=O)CN1CC(O)CC1=O,159.07642,[M+H]+,60.0,test,NC(=O)CN1CC(O)CC1=O +557370,NC(=O)CN1CC(O)CC1=O,159.07642,[M+H]+,15.0,test,NC(=O)CN1CC(O)CC1=O +557371,NC(=O)CN1CC(O)CC1=O,159.07642,[M+H]+,20.0,test,NC(=O)CN1CC(O)CC1=O +557372,NC(=O)CN1CC(O)CC1=O,193.03854,[M+Cl]-,15.0,test,NC(=O)CN1CC(O)CC1=O +557373,NC(=O)CN1CC(O)CC1=O,193.03854,[M+Cl]-,15.0,test,NC(=O)CN1CC(O)CC1=O +557374,NC(=O)CN1CC(O)CC1=O,193.03854,[M+Cl]-,20.0,test,NC(=O)CN1CC(O)CC1=O +557375,NC(=O)CN1CC(O)CC1=O,193.03854,[M+Cl]-,15.0,test,NC(=O)CN1CC(O)CC1=O +557376,NC(=O)CN1CC(O)CC1=O,203.06734,[M+FA]-,20.0,test,NC(=O)CN1CC(O)CC1=O +557377,NC(=O)CN1CC(O)CC1=O,203.06734,[M+FA]-,20.0,test,NC(=O)CN1CC(O)CC1=O +557378,NC(=O)CN1CC(O)CC1=O,203.06734,[M+FA]-,60.0,test,NC(=O)CN1CC(O)CC1=O +557379,NC(=O)CN1CC(O)CC1=O,203.06734,[M+FA]-,15.0,test,NC(=O)CN1CC(O)CC1=O +557380,NC(=O)CN1CC(O)CC1=O,203.06734,[M+FA]-,20.0,test,NC(=O)CN1CC(O)CC1=O +557381,NC(=O)CN1CC(O)CC1=O,159.07642,[M+H]+,20.0,test,NC(=O)CN1CC(O)CC1=O +557382,NC(=O)CN1CC(O)CC1=O,159.07642,[M+H]+,20.0,test,NC(=O)CN1CC(O)CC1=O +557383,NC(=O)CN1CC(O)CC1=O,159.07642,[M+H]+,60.0,test,NC(=O)CN1CC(O)CC1=O +557384,NC(=O)CN1CC(O)CC1=O,159.07642,[M+H]+,15.0,test,NC(=O)CN1CC(O)CC1=O +557385,NC(=O)CN1CC(O)CC1=O,159.07642,[M+H]+,20.0,test,NC(=O)CN1CC(O)CC1=O +557386,CCC(C)C(=O)C(=O)O,129.05572,[M-H]-,20.0,test,CCC(C)C(=O)C(=O)O +557387,CCC(C)C(=O)C(=O)O,129.05572,[M-H]-,20.0,test,CCC(C)C(=O)C(=O)O +557388,CCC(C)C(=O)C(=O)O,129.05572,[M-H]-,15.0,test,CCC(C)C(=O)C(=O)O +557389,CCC(C)C(=O)C(=O)O,129.05572,[M-H]-,20.0,test,CCC(C)C(=O)C(=O)O +557390,CC(C)CC(=O)C(=O)O,129.05572,[M-H]-,20.0,test,CC(C)CC(=O)C(=O)O +557391,CC(C)CC(=O)C(=O)O,129.05572,[M-H]-,15.0,test,CC(C)CC(=O)C(=O)O +557392,CC(C)CC(=O)C(=O)O,129.05572,[M-H]-,20.0,test,CC(C)CC(=O)C(=O)O +557393,O=C1O[C@H]([C@@H](O)CO)[C@H](O)[C@@H]1O,177.04046,[M-H]-,20.0,test,O=C1O[C@H]([C@@H](O)CO)[C@H](O)[C@@H]1O +557394,O=C1O[C@H]([C@@H](O)CO)[C@H](O)[C@@H]1O,177.04046,[M-H]-,20.0,test,O=C1O[C@H]([C@@H](O)CO)[C@H](O)[C@@H]1O +557395,O=C1O[C@H]([C@@H](O)CO)[C@H](O)[C@@H]1O,177.04046,[M-H]-,30.0,test,O=C1O[C@H]([C@@H](O)CO)[C@H](O)[C@@H]1O +557396,O=C1O[C@H]([C@@H](O)CO)[C@H](O)[C@@H]1O,177.04046,[M-H]-,60.0,test,O=C1O[C@H]([C@@H](O)CO)[C@H](O)[C@@H]1O +557397,O=C1O[C@H]([C@@H](O)CO)[C@H](O)[C@@H]1O,177.04046,[M-H]-,15.0,test,O=C1O[C@H]([C@@H](O)CO)[C@H](O)[C@@H]1O +557398,O=C1O[C@H]([C@@H](O)CO)[C@H](O)[C@@H]1O,177.04046,[M-H]-,20.0,test,O=C1O[C@H]([C@@H](O)CO)[C@H](O)[C@@H]1O +557399,O=C1O[C@H]([C@@H](O)CO)[C@H](O)[C@@H]1O,177.04046,[M-H]-,60.0,test,O=C1O[C@H]([C@@H](O)CO)[C@H](O)[C@@H]1O +557400,O=C1O[C@H]([C@@H](O)CO)[C@H](O)[C@@H]1O,177.04046,[M-H]-,20.0,test,O=C1O[C@H]([C@@H](O)CO)[C@H](O)[C@@H]1O +557401,O=C1O[C@H]([C@@H](O)CO)[C@H](O)[C@@H]1O,213.01714,[M+Cl]-,20.0,test,O=C1O[C@H]([C@@H](O)CO)[C@H](O)[C@@H]1O +557402,O=C1O[C@H]([C@@H](O)CO)[C@H](O)[C@@H]1O,213.01714,[M+Cl]-,20.0,test,O=C1O[C@H]([C@@H](O)CO)[C@H](O)[C@@H]1O +557403,O=C1O[C@H]([C@@H](O)CO)[C@H](O)[C@@H]1O,213.01714,[M+Cl]-,60.0,test,O=C1O[C@H]([C@@H](O)CO)[C@H](O)[C@@H]1O +557404,O=C1O[C@H]([C@@H](O)CO)[C@H](O)[C@@H]1O,213.01714,[M+Cl]-,15.0,test,O=C1O[C@H]([C@@H](O)CO)[C@H](O)[C@@H]1O +557405,O=C1O[C@H]([C@@H](O)CO)[C@H](O)[C@@H]1O,213.01714,[M+Cl]-,20.0,test,O=C1O[C@H]([C@@H](O)CO)[C@H](O)[C@@H]1O +557406,O=C1OC(C(O)CO)C(O)C1O,177.04046,[M-H]-,20.0,test,O=C1OC(C(O)CO)C(O)C1O +557407,O=C1OC(C(O)CO)C(O)C1O,177.04046,[M-H]-,20.0,test,O=C1OC(C(O)CO)C(O)C1O +557408,O=C1OC(C(O)CO)C(O)C1O,177.04046,[M-H]-,60.0,test,O=C1OC(C(O)CO)C(O)C1O +557409,O=C1OC(C(O)CO)C(O)C1O,177.04046,[M-H]-,30.0,test,O=C1OC(C(O)CO)C(O)C1O +557410,O=C1OC(C(O)CO)C(O)C1O,177.04046,[M-H]-,20.0,test,O=C1OC(C(O)CO)C(O)C1O +557411,O=C1OC(C(O)CO)C(O)C1O,213.01714,[M+Cl]-,20.0,test,O=C1OC(C(O)CO)C(O)C1O +557412,O=C1OC(C(O)CO)C(O)C1O,213.01714,[M+Cl]-,20.0,test,O=C1OC(C(O)CO)C(O)C1O +557413,O=C1OC(C(O)CO)C(O)C1O,213.01714,[M+Cl]-,60.0,test,O=C1OC(C(O)CO)C(O)C1O +557414,O=C1OC(C(O)CO)C(O)C1O,213.01714,[M+Cl]-,15.0,test,O=C1OC(C(O)CO)C(O)C1O +557415,O=C1OC(C(O)CO)C(O)C1O,213.01714,[M+Cl]-,20.0,test,O=C1OC(C(O)CO)C(O)C1O +557416,Cn1cnc(CCN)c1,126.10257,[M+H]+,20.0,test,Cn1cnc(CCN)c1 +557417,Cn1cnc(CCN)c1,126.10257,[M+H]+,20.0,test,Cn1cnc(CCN)c1 +557418,Cn1cnc(CCN)c1,126.10257,[M+H]+,60.0,test,Cn1cnc(CCN)c1 +557419,Cn1cnc(CCN)c1,126.10257,[M+H]+,30.0,test,Cn1cnc(CCN)c1 +557420,Cn1cnc(CCN)c1,126.10257,[M+H]+,20.0,test,Cn1cnc(CCN)c1 +557421,Cn1cnc(CCN)c1,126.10257,[M+H]+,60.0,test,Cn1cnc(CCN)c1 +557422,Cn1cnc(CCN)c1,126.10257,[M+H]+,30.0,test,Cn1cnc(CCN)c1 +557423,Cn1cnc(CCN)c1,126.10257,[M+H]+,20.0,test,Cn1cnc(CCN)c1 +557424,Cn1cncc1CCN,126.10257,[M+H]+,20.0,test,Cn1cncc1CCN +557425,Cn1cncc1CCN,126.10257,[M+H]+,20.0,test,Cn1cncc1CCN +557426,Cn1cncc1CCN,126.10257,[M+H]+,45.0,test,Cn1cncc1CCN +557427,Cn1cncc1CCN,126.10257,[M+H]+,60.0,test,Cn1cncc1CCN +557428,Cn1cncc1CCN,126.10257,[M+H]+,20.0,test,Cn1cncc1CCN +557429,O=S(=O)(O)CCN1CCOCC1,194.04925,[M-H]-,20.0,test,O=S(=O)(O)CCN1CCOCC1 +557430,O=S(=O)(O)CCN1CCOCC1,194.04925,[M-H]-,20.0,test,O=S(=O)(O)CCN1CCOCC1 +557431,O=S(=O)(O)CCN1CCOCC1,194.04925,[M-H]-,60.0,test,O=S(=O)(O)CCN1CCOCC1 +557432,O=S(=O)(O)CCN1CCOCC1,194.04925,[M-H]-,20.0,test,O=S(=O)(O)CCN1CCOCC1 +557433,O=S(=O)(O)CCN1CCOCC1,194.04925,[M-H]-,45.0,test,O=S(=O)(O)CCN1CCOCC1 +557434,O=S(=O)(O)CCN1CCOCC1,194.04925,[M-H]-,20.0,test,O=S(=O)(O)CCN1CCOCC1 +557435,O=S(=O)(O)CCN1CCOCC1,194.04925,[M-H]-,20.0,test,O=S(=O)(O)CCN1CCOCC1 +557436,O=S(=O)(O)CCN1CCOCC1,194.04925,[M-H]-,60.0,test,O=S(=O)(O)CCN1CCOCC1 +557437,O=S(=O)(O)CCN1CCOCC1,194.04925,[M-H]-,20.0,test,O=S(=O)(O)CCN1CCOCC1 +557438,O=S(=O)(O)CCN1CCOCC1,194.04925,[M-H]-,45.0,test,O=S(=O)(O)CCN1CCOCC1 +557439,O=S(=O)(O)CCN1CCOCC1,194.04925,[M-H]-,60.0,test,O=S(=O)(O)CCN1CCOCC1 +557440,O=S(=O)(O)CCN1CCOCC1,194.04925,[M-H]-,20.0,test,O=S(=O)(O)CCN1CCOCC1 +557441,O=S(=O)(O)CCN1CCOCC1,194.04925,[M-H]-,45.0,test,O=S(=O)(O)CCN1CCOCC1 +557442,O=S(=O)(O)CCN1CCOCC1,196.06381,[M+H]+,20.0,test,O=S(=O)(O)CCN1CCOCC1 +557443,O=S(=O)(O)CCN1CCOCC1,196.06381,[M+H]+,20.0,test,O=S(=O)(O)CCN1CCOCC1 +557444,O=S(=O)(O)CCN1CCOCC1,196.06381,[M+H]+,60.0,test,O=S(=O)(O)CCN1CCOCC1 +557445,O=S(=O)(O)CCN1CCOCC1,196.06381,[M+H]+,15.0,test,O=S(=O)(O)CCN1CCOCC1 +557446,O=S(=O)(O)CCN1CCOCC1,196.06381,[M+H]+,20.0,test,O=S(=O)(O)CCN1CCOCC1 +557447,O=S(=O)(O)CCN1CCOCC1,196.06381,[M+H]+,20.0,test,O=S(=O)(O)CCN1CCOCC1 +557448,O=S(=O)(O)CCN1CCOCC1,196.06381,[M+H]+,20.0,test,O=S(=O)(O)CCN1CCOCC1 +557449,O=S(=O)(O)CCN1CCOCC1,196.06381,[M+H]+,60.0,test,O=S(=O)(O)CCN1CCOCC1 +557450,O=S(=O)(O)CCN1CCOCC1,196.06381,[M+H]+,20.0,test,O=S(=O)(O)CCN1CCOCC1 +557451,O=S(=O)(O)CCN1CCOCC1,196.06381,[M+H]+,45.0,test,O=S(=O)(O)CCN1CCOCC1 +557452,CC(=O)NCCCCN,131.11789,[M+H]+,20.0,test,CC(=O)NCCCCN +557453,CC(=O)NCCCCN,131.11789,[M+H]+,20.0,test,CC(=O)NCCCCN +557454,CC(=O)NCCCCN,131.11789,[M+H]+,60.0,test,CC(=O)NCCCCN +557455,CC(=O)NCCCCN,131.11789,[M+H]+,15.0,test,CC(=O)NCCCCN +557456,CC(=O)NCCCCN,131.11789,[M+H]+,20.0,test,CC(=O)NCCCCN +557457,NCCCCC(N)C(=O)O,145.09825,[M-H]-,20.0,test,NCCCCC(N)C(=O)O +557458,NCCCCC(N)C(=O)O,145.09825,[M-H]-,30.0,test,NCCCCC(N)C(=O)O +557459,NCCCCC(N)C(=O)O,145.09825,[M-H]-,20.0,test,NCCCCC(N)C(=O)O +557460,NCCCC[C@H](N)C(=O)O,147.1128,[M+H]+,20.0,test,NCCCC[C@H](N)C(=O)O +557461,NCCCC[C@H](N)C(=O)O,147.1128,[M+H]+,20.0,test,NCCCC[C@H](N)C(=O)O +557462,NCCCC[C@H](N)C(=O)O,147.1128,[M+H]+,60.0,test,NCCCC[C@H](N)C(=O)O +557463,NCCCC[C@H](N)C(=O)O,147.1128,[M+H]+,15.0,test,NCCCC[C@H](N)C(=O)O +557464,NCCCC[C@H](N)C(=O)O,147.1128,[M+H]+,20.0,test,NCCCC[C@H](N)C(=O)O +557465,NCCCC[C@H](N)C(=O)O,147.1128,[M+H]+,20.0,test,NCCCC[C@H](N)C(=O)O +557466,NCCCC[C@H](N)C(=O)O,147.1128,[M+H]+,20.0,test,NCCCC[C@H](N)C(=O)O +557467,NCCCC[C@H](N)C(=O)O,147.1128,[M+H]+,60.0,test,NCCCC[C@H](N)C(=O)O +557468,NCCCC[C@H](N)C(=O)O,147.1128,[M+H]+,15.0,test,NCCCC[C@H](N)C(=O)O +557469,NCCCC[C@H](N)C(=O)O,147.1128,[M+H]+,20.0,test,NCCCC[C@H](N)C(=O)O +557470,NCCCCC(N)C(=O)O,147.1128,[M+H]+,20.0,test,NCCCCC(N)C(=O)O +557471,NCCCCC(N)C(=O)O,147.1128,[M+H]+,20.0,test,NCCCCC(N)C(=O)O +557472,NCCCCC(N)C(=O)O,147.1128,[M+H]+,60.0,test,NCCCCC(N)C(=O)O +557473,NCCCCC(N)C(=O)O,147.1128,[M+H]+,15.0,test,NCCCCC(N)C(=O)O +557474,NCCCCC(N)C(=O)O,147.1128,[M+H]+,20.0,test,NCCCCC(N)C(=O)O +557475,NCCCC[C@@H](N)C(=O)O,129.10224,[M+H-H2O]+,20.0,test,NCCCC[C@@H](N)C(=O)O +557476,NCCCC[C@@H](N)C(=O)O,129.10224,[M+H-H2O]+,20.0,test,NCCCC[C@@H](N)C(=O)O +557477,NCCCC[C@@H](N)C(=O)O,129.10224,[M+H-H2O]+,60.0,test,NCCCC[C@@H](N)C(=O)O +557478,NCCCC[C@@H](N)C(=O)O,129.10224,[M+H-H2O]+,15.0,test,NCCCC[C@@H](N)C(=O)O +557479,NCCCC[C@@H](N)C(=O)O,129.10224,[M+H-H2O]+,20.0,test,NCCCC[C@@H](N)C(=O)O +557480,NCCCC[C@@H](N)C(=O)O,147.1128,[M+H]+,20.0,test,NCCCC[C@@H](N)C(=O)O +557481,NCCCC[C@@H](N)C(=O)O,147.1128,[M+H]+,20.0,test,NCCCC[C@@H](N)C(=O)O +557482,NCCCC[C@@H](N)C(=O)O,147.1128,[M+H]+,60.0,test,NCCCC[C@@H](N)C(=O)O +557483,NCCCC[C@@H](N)C(=O)O,147.1128,[M+H]+,15.0,test,NCCCC[C@@H](N)C(=O)O +557484,NCCCC[C@@H](N)C(=O)O,147.1128,[M+H]+,20.0,test,NCCCC[C@@H](N)C(=O)O +557485,NCCCC[C@@H](N)C(=O)O,147.1128,[M+H]+,60.0,test,NCCCC[C@@H](N)C(=O)O +557486,NCCCC[C@@H](N)C(=O)O,147.1128,[M+H]+,15.0,test,NCCCC[C@@H](N)C(=O)O +557487,NCCCC[C@@H](N)C(=O)O,147.1128,[M+H]+,20.0,test,NCCCC[C@@H](N)C(=O)O +557488,C[N+](C)(C)NCCC(=O)[O-],147.1128,[M+H]+,20.0,test,C[N+](C)(C)NCCC(=O)[O-] +557489,C[N+](C)(C)NCCC(=O)[O-],147.1128,[M+H]+,20.0,test,C[N+](C)(C)NCCC(=O)[O-] +557490,C[N+](C)(C)NCCC(=O)[O-],147.1128,[M+H]+,60.0,test,C[N+](C)(C)NCCC(=O)[O-] +557491,C[N+](C)(C)NCCC(=O)[O-],147.1128,[M+H]+,30.0,test,C[N+](C)(C)NCCC(=O)[O-] +557492,C[N+](C)(C)NCCC(=O)[O-],147.1128,[M+H]+,20.0,test,C[N+](C)(C)NCCC(=O)[O-] +557493,C[N+](C)(C)NCCC(=O)[O-],147.1128,[M+H]+,60.0,test,C[N+](C)(C)NCCC(=O)[O-] +557494,C[N+](C)(C)NCCC(=O)[O-],147.1128,[M+H]+,30.0,test,C[N+](C)(C)NCCC(=O)[O-] +557495,C[N+](C)(C)NCCC(=O)[O-],147.1128,[M+H]+,20.0,test,C[N+](C)(C)NCCC(=O)[O-] +557496,NCCCC[C@H](N)C(=O)O,147.1128,[M+H]+,20.0,test,NCCCC[C@H](N)C(=O)O +557497,NCCCC[C@H](N)C(=O)O,147.1128,[M+H]+,20.0,test,NCCCC[C@H](N)C(=O)O +557498,NCCCC[C@H](N)C(=O)O,147.1128,[M+H]+,60.0,test,NCCCC[C@H](N)C(=O)O +557499,NCCCC[C@H](N)C(=O)O,147.1128,[M+H]+,15.0,test,NCCCC[C@H](N)C(=O)O +557500,NCCCC[C@H](N)C(=O)O,147.1128,[M+H]+,20.0,test,NCCCC[C@H](N)C(=O)O +557501,NCCCC[C@H](N)C(=O)O,147.1128,[M+H]+,20.0,test,NCCCC[C@H](N)C(=O)O +557502,NCCCC[C@H](N)C(=O)O,147.1128,[M+H]+,20.0,test,NCCCC[C@H](N)C(=O)O +557503,NCCCC[C@H](N)C(=O)O,147.1128,[M+H]+,60.0,test,NCCCC[C@H](N)C(=O)O +557504,NCCCC[C@H](N)C(=O)O,147.1128,[M+H]+,15.0,test,NCCCC[C@H](N)C(=O)O +557505,NCCCC[C@H](N)C(=O)O,147.1128,[M+H]+,20.0,test,NCCCC[C@H](N)C(=O)O +557506,C[N+](C)(C)NCCC(=O)[O-],147.1128,[M+H]+,20.0,test,C[N+](C)(C)NCCC(=O)[O-] +557507,C[N+](C)(C)NCCC(=O)[O-],147.1128,[M+H]+,20.0,test,C[N+](C)(C)NCCC(=O)[O-] +557508,C[N+](C)(C)NCCC(=O)[O-],147.1128,[M+H]+,60.0,test,C[N+](C)(C)NCCC(=O)[O-] +557509,C[N+](C)(C)NCCC(=O)[O-],147.1128,[M+H]+,30.0,test,C[N+](C)(C)NCCC(=O)[O-] +557510,C[N+](C)(C)NCCC(=O)[O-],147.1128,[M+H]+,20.0,test,C[N+](C)(C)NCCC(=O)[O-] +557511,C[N+](C)(C)NCCC(=O)[O-],147.1128,[M+H]+,60.0,test,C[N+](C)(C)NCCC(=O)[O-] +557512,C[N+](C)(C)NCCC(=O)[O-],147.1128,[M+H]+,30.0,test,C[N+](C)(C)NCCC(=O)[O-] +557513,C[N+](C)(C)NCCC(=O)[O-],147.1128,[M+H]+,20.0,test,C[N+](C)(C)NCCC(=O)[O-] +557514,NC(N)=NCCC[C@H](N)C(=O)O,173.1044,[M-H]-,20.0,test,NC(N)=NCCC[C@H](N)C(=O)O +557515,NC(N)=NCCC[C@H](N)C(=O)O,173.1044,[M-H]-,20.0,test,NC(N)=NCCC[C@H](N)C(=O)O +557516,NC(N)=NCCC[C@H](N)C(=O)O,173.1044,[M-H]-,60.0,test,NC(N)=NCCC[C@H](N)C(=O)O +557517,NC(N)=NCCC[C@H](N)C(=O)O,173.1044,[M-H]-,30.0,test,NC(N)=NCCC[C@H](N)C(=O)O +557518,NC(N)=NCCC[C@H](N)C(=O)O,173.1044,[M-H]-,20.0,test,NC(N)=NCCC[C@H](N)C(=O)O +557519,NC(N)=NCCCC(N)C(=O)O,175.11895,[M+H]+,30.0,test,NC(N)=NCCCC(N)C(=O)O +557520,NC(N)=NCCCC(N)C(=O)O,175.11895,[M+H]+,30.0,test,NC(N)=NCCCC(N)C(=O)O +557521,NC(N)=NCCCC(N)C(=O)O,175.11895,[M+H]+,60.0,test,NC(N)=NCCCC(N)C(=O)O +557522,NC(N)=NCCCC(N)C(=O)O,175.11895,[M+H]+,20.0,test,NC(N)=NCCCC(N)C(=O)O +557523,NC(N)=NCCCC(N)C(=O)O,175.11895,[M+H]+,30.0,test,NC(N)=NCCCC(N)C(=O)O +557524,NC(N)=NCCC[C@H](N)C(=O)O,175.11895,[M+H]+,20.0,test,NC(N)=NCCC[C@H](N)C(=O)O +557525,NC(N)=NCCC[C@H](N)C(=O)O,175.11895,[M+H]+,20.0,test,NC(N)=NCCC[C@H](N)C(=O)O +557526,NC(N)=NCCC[C@H](N)C(=O)O,175.11895,[M+H]+,60.0,test,NC(N)=NCCC[C@H](N)C(=O)O +557527,NC(N)=NCCC[C@H](N)C(=O)O,175.11895,[M+H]+,30.0,test,NC(N)=NCCC[C@H](N)C(=O)O +557528,NC(N)=NCCC[C@H](N)C(=O)O,175.11895,[M+H]+,20.0,test,NC(N)=NCCC[C@H](N)C(=O)O +557529,NC(N)=NCCC[C@H](N)C(=O)O,175.11895,[M+H]+,20.0,test,NC(N)=NCCC[C@H](N)C(=O)O +557530,NC(N)=NCCC[C@H](N)C(=O)O,175.11895,[M+H]+,20.0,test,NC(N)=NCCC[C@H](N)C(=O)O +557531,NC(N)=NCCC[C@H](N)C(=O)O,175.11895,[M+H]+,60.0,test,NC(N)=NCCC[C@H](N)C(=O)O +557532,NC(N)=NCCC[C@H](N)C(=O)O,175.11895,[M+H]+,15.0,test,NC(N)=NCCC[C@H](N)C(=O)O +557533,NC(N)=NCCC[C@H](N)C(=O)O,175.11895,[M+H]+,20.0,test,NC(N)=NCCC[C@H](N)C(=O)O +557534,N#Cc1ccc(C(=O)O)s1,151.98117,[M-H]-,15.0,test,N#Cc1ccc(C(=O)O)s1 +557535,N#Cc1ccc(C(=O)O)s1,151.98117,[M-H]-,15.0,test,N#Cc1ccc(C(=O)O)s1 +557536,N#Cc1ccc(C(=O)O)s1,151.98117,[M-H]-,20.0,test,N#Cc1ccc(C(=O)O)s1 +557537,N#Cc1ccc(C(=O)O)s1,151.98117,[M-H]-,60.0,test,N#Cc1ccc(C(=O)O)s1 +557538,N#Cc1ccc(C(=O)O)s1,151.98117,[M-H]-,15.0,test,N#Cc1ccc(C(=O)O)s1 +557539,N#Cc1csc(C(=O)O)c1,151.98117,[M-H]-,20.0,test,N#Cc1csc(C(=O)O)c1 +557540,N#Cc1csc(C(=O)O)c1,151.98117,[M-H]-,20.0,test,N#Cc1csc(C(=O)O)c1 +557541,N#Cc1csc(C(=O)O)c1,151.98117,[M-H]-,60.0,test,N#Cc1csc(C(=O)O)c1 +557542,N#Cc1csc(C(=O)O)c1,151.98117,[M-H]-,15.0,test,N#Cc1csc(C(=O)O)c1 +557543,N#Cc1csc(C(=O)O)c1,151.98117,[M-H]-,20.0,test,N#Cc1csc(C(=O)O)c1 +557544,N#Cc1csc(C(=O)O)c1,151.98117,[M-H]-,20.0,test,N#Cc1csc(C(=O)O)c1 +557545,N#Cc1csc(C(=O)O)c1,151.98117,[M-H]-,20.0,test,N#Cc1csc(C(=O)O)c1 +557546,N#Cc1csc(C(=O)O)c1,151.98117,[M-H]-,60.0,test,N#Cc1csc(C(=O)O)c1 +557547,N#Cc1csc(C(=O)O)c1,151.98117,[M-H]-,15.0,test,N#Cc1csc(C(=O)O)c1 +557548,N#Cc1csc(C(=O)O)c1,151.98117,[M-H]-,20.0,test,N#Cc1csc(C(=O)O)c1 +557549,N#Cc1ccc(C(=O)O)s1,151.98117,[M-H]-,20.0,test,N#Cc1ccc(C(=O)O)s1 +557550,N#Cc1ccc(C(=O)O)s1,151.98117,[M-H]-,20.0,test,N#Cc1ccc(C(=O)O)s1 +557551,N#Cc1ccc(C(=O)O)s1,151.98117,[M-H]-,20.0,test,N#Cc1ccc(C(=O)O)s1 +557552,Cn1c(C(=O)O)cc(Br)c1Br,279.86143,[M-H]-,20.0,test,Cn1c(C(=O)O)cc(Br)c1Br +557553,Cn1c(C(=O)O)cc(Br)c1Br,279.86143,[M-H]-,20.0,test,Cn1c(C(=O)O)cc(Br)c1Br +557554,Cn1c(C(=O)O)cc(Br)c1Br,279.86143,[M-H]-,60.0,test,Cn1c(C(=O)O)cc(Br)c1Br +557555,Cn1c(C(=O)O)cc(Br)c1Br,279.86143,[M-H]-,30.0,test,Cn1c(C(=O)O)cc(Br)c1Br +557556,Cn1c(C(=O)O)cc(Br)c1Br,279.86143,[M-H]-,20.0,test,Cn1c(C(=O)O)cc(Br)c1Br +557557,Oc1c(O)cc(Cl)cc1,142.99053,[M-H]-,20.0,test,Oc1ccc(Cl)cc1O +557558,Oc1c(O)cc(Cl)cc1,142.99053,[M-H]-,20.0,test,Oc1ccc(Cl)cc1O +557559,Oc1c(O)cc(Cl)cc1,142.99053,[M-H]-,60.0,test,Oc1ccc(Cl)cc1O +557560,Oc1c(O)cc(Cl)cc1,142.99053,[M-H]-,30.0,test,Oc1ccc(Cl)cc1O +557561,Oc1c(O)cc(Cl)cc1,142.99053,[M-H]-,20.0,test,Oc1ccc(Cl)cc1O +557562,Oc1c(O)cc(Cl)cc1,142.99053,[M-H]-,60.0,test,Oc1ccc(Cl)cc1O +557563,Oc1c(O)cc(Cl)cc1,142.99053,[M-H]-,30.0,test,Oc1ccc(Cl)cc1O +557564,Oc1c(O)cc(Cl)cc1,142.99053,[M-H]-,20.0,test,Oc1ccc(Cl)cc1O +557565,c1coc(-c2ncn[nH]2)c1,136.05054,[M+H]+,20.0,test,c1coc(-c2ncn[nH]2)c1 +557566,c1coc(-c2ncn[nH]2)c1,136.05054,[M+H]+,20.0,test,c1coc(-c2ncn[nH]2)c1 +557567,c1coc(-c2ncn[nH]2)c1,136.05054,[M+H]+,60.0,test,c1coc(-c2ncn[nH]2)c1 +557568,c1coc(-c2ncn[nH]2)c1,136.05054,[M+H]+,20.0,test,c1coc(-c2ncn[nH]2)c1 +557569,c1coc(-c2ncn[nH]2)c1,136.05054,[M+H]+,45.0,test,c1coc(-c2ncn[nH]2)c1 +557570,c1coc(-c2ncn[nH]2)c1,136.05054,[M+H]+,60.0,test,c1coc(-c2ncn[nH]2)c1 +557571,c1coc(-c2ncn[nH]2)c1,136.05054,[M+H]+,20.0,test,c1coc(-c2ncn[nH]2)c1 +557572,c1coc(-c2ncn[nH]2)c1,136.05054,[M+H]+,45.0,test,c1coc(-c2ncn[nH]2)c1 +557573,NC(=O)c1cnccc1,123.05529,[M+H]+,20.0,test,NC(=O)c1cccnc1 +557574,NC(=O)c1cnccc1,123.05529,[M+H]+,20.0,test,NC(=O)c1cccnc1 +557575,NC(=O)c1cnccc1,123.05529,[M+H]+,60.0,test,NC(=O)c1cccnc1 +557576,NC(=O)c1cnccc1,123.05529,[M+H]+,20.0,test,NC(=O)c1cccnc1 +557577,NC(=O)c1cnccc1,123.05529,[M+H]+,45.0,test,NC(=O)c1cccnc1 +557578,NC(=O)c1cnccc1,123.05529,[M+H]+,20.0,test,NC(=O)c1cccnc1 +557579,NC(=O)c1cnccc1,123.05529,[M+H]+,20.0,test,NC(=O)c1cccnc1 +557580,NC(=O)c1cnccc1,123.05529,[M+H]+,60.0,test,NC(=O)c1cccnc1 +557581,NC(=O)c1cnccc1,123.05529,[M+H]+,20.0,test,NC(=O)c1cccnc1 +557582,NC(=O)c1cnccc1,123.05529,[M+H]+,45.0,test,NC(=O)c1cccnc1 +557583,CC(=O)Nc1nc(C(=O)O)cs1,185.00264,[M-H]-,20.0,test,CC(=O)Nc1nc(C(=O)O)cs1 +557584,CC(=O)Nc1nc(C(=O)O)cs1,185.00264,[M-H]-,20.0,test,CC(=O)Nc1nc(C(=O)O)cs1 +557585,CC(=O)Nc1nc(C(=O)O)cs1,185.00264,[M-H]-,60.0,test,CC(=O)Nc1nc(C(=O)O)cs1 +557586,CC(=O)Nc1nc(C(=O)O)cs1,185.00264,[M-H]-,15.0,test,CC(=O)Nc1nc(C(=O)O)cs1 +557587,CC(=O)Nc1nc(C(=O)O)cs1,185.00264,[M-H]-,20.0,test,CC(=O)Nc1nc(C(=O)O)cs1 +557588,O=C(O)CNC(=O)c1cscn1,185.00264,[M-H]-,20.0,test,O=C(O)CNC(=O)c1cscn1 +557589,O=C(O)CNC(=O)c1cscn1,185.00264,[M-H]-,20.0,test,O=C(O)CNC(=O)c1cscn1 +557590,O=C(O)CNC(=O)c1cscn1,185.00264,[M-H]-,60.0,test,O=C(O)CNC(=O)c1cscn1 +557591,O=C(O)CNC(=O)c1cscn1,185.00264,[M-H]-,30.0,test,O=C(O)CNC(=O)c1cscn1 +557592,O=C(O)CNC(=O)c1cscn1,185.00264,[M-H]-,20.0,test,O=C(O)CNC(=O)c1cscn1 +557593,CC(=O)Nc1nc(C(=O)O)cs1,187.01719,[M+H]+,20.0,test,CC(=O)Nc1nc(C(=O)O)cs1 +557594,CC(=O)Nc1nc(C(=O)O)cs1,187.01719,[M+H]+,20.0,test,CC(=O)Nc1nc(C(=O)O)cs1 +557595,CC(=O)Nc1nc(C(=O)O)cs1,187.01719,[M+H]+,60.0,test,CC(=O)Nc1nc(C(=O)O)cs1 +557596,CC(=O)Nc1nc(C(=O)O)cs1,187.01719,[M+H]+,20.0,test,CC(=O)Nc1nc(C(=O)O)cs1 +557597,CC(=O)Nc1nc(C(=O)O)cs1,187.01719,[M+H]+,45.0,test,CC(=O)Nc1nc(C(=O)O)cs1 +557598,CCc1nocc1C(=O)O,140.03532,[M-H]-,15.0,test,CCc1nocc1C(=O)O +557599,CCc1nocc1C(=O)O,140.03532,[M-H]-,20.0,test,CCc1nocc1C(=O)O +557600,CCc1nocc1C(=O)O,140.03532,[M-H]-,60.0,test,CCc1nocc1C(=O)O +557601,CCc1nocc1C(=O)O,140.03532,[M-H]-,15.0,test,CCc1nocc1C(=O)O +557602,Cc1nocc1CC(=O)O,140.03532,[M-H]-,20.0,test,Cc1nocc1CC(=O)O +557603,Cc1nocc1CC(=O)O,140.03532,[M-H]-,20.0,test,Cc1nocc1CC(=O)O +557604,Cc1nocc1CC(=O)O,140.03532,[M-H]-,60.0,test,Cc1nocc1CC(=O)O +557605,Cc1nocc1CC(=O)O,140.03532,[M-H]-,15.0,test,Cc1nocc1CC(=O)O +557606,Cc1nocc1CC(=O)O,140.03532,[M-H]-,20.0,test,Cc1nocc1CC(=O)O +557607,CCc1c(C(=O)O)ocn1,140.03532,[M-H]-,20.0,test,CCc1ncoc1C(=O)O +557608,CCc1c(C(=O)O)ocn1,140.03532,[M-H]-,20.0,test,CCc1ncoc1C(=O)O +557609,CCc1c(C(=O)O)ocn1,140.03532,[M-H]-,60.0,test,CCc1ncoc1C(=O)O +557610,CCc1c(C(=O)O)ocn1,140.03532,[M-H]-,15.0,test,CCc1ncoc1C(=O)O +557611,CCc1c(C(=O)O)ocn1,140.03532,[M-H]-,20.0,test,CCc1ncoc1C(=O)O +557612,CCc1c(C(=O)O)cno1,140.03532,[M-H]-,20.0,test,CCc1oncc1C(=O)O +557613,CCc1c(C(=O)O)cno1,140.03532,[M-H]-,20.0,test,CCc1oncc1C(=O)O +557614,CCc1c(C(=O)O)cno1,140.03532,[M-H]-,60.0,test,CCc1oncc1C(=O)O +557615,CCc1c(C(=O)O)cno1,140.03532,[M-H]-,15.0,test,CCc1oncc1C(=O)O +557616,CCc1c(C(=O)O)cno1,140.03532,[M-H]-,20.0,test,CCc1oncc1C(=O)O +557617,Cc1noc(C(=O)O)c1C,140.03532,[M-H]-,20.0,test,Cc1noc(C(=O)O)c1C +557618,Cc1noc(C(=O)O)c1C,140.03532,[M-H]-,15.0,test,Cc1noc(C(=O)O)c1C +557619,Cc1noc(C(=O)O)c1C,140.03532,[M-H]-,60.0,test,Cc1noc(C(=O)O)c1C +557620,Cc1noc(C(=O)O)c1C,140.03532,[M-H]-,20.0,test,Cc1noc(C(=O)O)c1C +557621,O=C(O)CCc1cnco1,142.04987,[M+H]+,20.0,test,O=C(O)CCc1cnco1 +557622,O=C(O)CCc1cnco1,142.04987,[M+H]+,20.0,test,O=C(O)CCc1cnco1 +557623,O=C(O)CCc1cnco1,142.04987,[M+H]+,60.0,test,O=C(O)CCc1cnco1 +557624,O=C(O)CCc1cnco1,142.04987,[M+H]+,30.0,test,O=C(O)CCc1cnco1 +557625,O=C(O)CCc1cnco1,142.04987,[M+H]+,20.0,test,O=C(O)CCc1cnco1 +557626,CCc1nc(C(=O)O)co1,142.04987,[M+H]+,20.0,test,CCc1nc(C(=O)O)co1 +557627,CCc1nc(C(=O)O)co1,142.04987,[M+H]+,20.0,test,CCc1nc(C(=O)O)co1 +557628,CCc1nc(C(=O)O)co1,142.04987,[M+H]+,60.0,test,CCc1nc(C(=O)O)co1 +557629,CCc1nc(C(=O)O)co1,142.04987,[M+H]+,20.0,test,CCc1nc(C(=O)O)co1 +557630,CCc1nc(C(=O)O)co1,142.04987,[M+H]+,45.0,test,CCc1nc(C(=O)O)co1 +557631,C[S+]([O-])/C=C/CCN=C=S,176.01983,[M+H]+,30.0,test,C[S+]([O-])/C=C/CCN=C=S +557632,C[S+]([O-])/C=C/CCN=C=S,176.01983,[M+H]+,30.0,test,C[S+]([O-])/C=C/CCN=C=S +557633,C[S+]([O-])/C=C/CCN=C=S,176.01983,[M+H]+,20.0,test,C[S+]([O-])/C=C/CCN=C=S +557634,C[S+]([O-])/C=C/CCN=C=S,176.01983,[M+H]+,60.0,test,C[S+]([O-])/C=C/CCN=C=S +557635,C[S+]([O-])/C=C/CCN=C=S,176.01983,[M+H]+,30.0,test,C[S+]([O-])/C=C/CCN=C=S +557636,C=CC(C)(O)CC/C=C(\C)C(=O)OCC1OC(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)C(O)CC5(C(=O)O)CCC34C)C2(C)C)C(O)C(OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(O)C4O)C3O)C2O)C1O,1466.75258,[M+NH4]+,20.0,test,C=CC(C)(O)CC/C=C(\C)C(=O)OCC1OC(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)C(O)CC5(C(=O)O)CCC34C)C2(C)C)C(O)C(OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(O)C4O)C3O)C2O)C1O +557637,C=CC(C)(O)CC/C=C(\C)C(=O)OCC1OC(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)C(O)CC5(C(=O)O)CCC34C)C2(C)C)C(O)C(OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(O)C4O)C3O)C2O)C1O,1466.75258,[M+NH4]+,20.0,test,C=CC(C)(O)CC/C=C(\C)C(=O)OCC1OC(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)C(O)CC5(C(=O)O)CCC34C)C2(C)C)C(O)C(OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(O)C4O)C3O)C2O)C1O +557638,C=CC(C)(O)CC/C=C(\C)C(=O)OCC1OC(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)C(O)CC5(C(=O)O)CCC34C)C2(C)C)C(O)C(OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(O)C4O)C3O)C2O)C1O,1466.75258,[M+NH4]+,60.0,test,C=CC(C)(O)CC/C=C(\C)C(=O)OCC1OC(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)C(O)CC5(C(=O)O)CCC34C)C2(C)C)C(O)C(OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(O)C4O)C3O)C2O)C1O +557639,C=CC(C)(O)CC/C=C(\C)C(=O)OCC1OC(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)C(O)CC5(C(=O)O)CCC34C)C2(C)C)C(O)C(OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(O)C4O)C3O)C2O)C1O,1466.75258,[M+NH4]+,15.0,test,C=CC(C)(O)CC/C=C(\C)C(=O)OCC1OC(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)C(O)CC5(C(=O)O)CCC34C)C2(C)C)C(O)C(OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(O)C4O)C3O)C2O)C1O +557640,C=CC(C)(O)CC/C=C(\C)C(=O)OCC1OC(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)C(O)CC5(C(=O)O)CCC34C)C2(C)C)C(O)C(OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(O)C4O)C3O)C2O)C1O,1466.75258,[M+NH4]+,20.0,test,C=CC(C)(O)CC/C=C(\C)C(=O)OCC1OC(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)C(O)CC5(C(=O)O)CCC34C)C2(C)C)C(O)C(OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(O)C4O)C3O)C2O)C1O +557641,CC(C)c1cc(C(=O)O)n[nH]1,153.06695,[M-H]-,20.0,test,CC(C)c1cc(C(=O)O)n[nH]1 +557642,CC(C)c1cc(C(=O)O)n[nH]1,153.06695,[M-H]-,20.0,test,CC(C)c1cc(C(=O)O)n[nH]1 +557643,CC(C)c1cc(C(=O)O)n[nH]1,153.06695,[M-H]-,60.0,test,CC(C)c1cc(C(=O)O)n[nH]1 +557644,CC(C)c1cc(C(=O)O)n[nH]1,153.06695,[M-H]-,15.0,test,CC(C)c1cc(C(=O)O)n[nH]1 +557645,CC(C)c1cc(C(=O)O)n[nH]1,153.06695,[M-H]-,20.0,test,CC(C)c1cc(C(=O)O)n[nH]1 +557646,CCn1nc(C)cc1C(=O)O,153.06695,[M-H]-,20.0,test,CCn1nc(C)cc1C(=O)O +557647,CCn1nc(C)cc1C(=O)O,153.06695,[M-H]-,20.0,test,CCn1nc(C)cc1C(=O)O +557648,CCn1nc(C)cc1C(=O)O,153.06695,[M-H]-,60.0,test,CCn1nc(C)cc1C(=O)O +557649,CCn1nc(C)cc1C(=O)O,153.06695,[M-H]-,15.0,test,CCn1nc(C)cc1C(=O)O +557650,CCn1nc(C)cc1C(=O)O,153.06695,[M-H]-,20.0,test,CCn1nc(C)cc1C(=O)O +557651,Cc1cn(C(C)C(=O)O)nc1,153.06695,[M-H]-,20.0,test,Cc1cnn(C(C)C(=O)O)c1 +557652,Cc1cn(C(C)C(=O)O)nc1,153.06695,[M-H]-,30.0,test,Cc1cnn(C(C)C(=O)O)c1 +557653,Cc1cn(C(C)C(=O)O)nc1,153.06695,[M-H]-,20.0,test,Cc1cnn(C(C)C(=O)O)c1 +557654,CC(Cc1cnc[nH]1)C(=O)O,153.06695,[M-H]-,20.0,test,CC(Cc1cnc[nH]1)C(=O)O +557655,CC(Cc1cnc[nH]1)C(=O)O,153.06695,[M-H]-,20.0,test,CC(Cc1cnc[nH]1)C(=O)O +557656,CC(Cc1cnc[nH]1)C(=O)O,153.06695,[M-H]-,60.0,test,CC(Cc1cnc[nH]1)C(=O)O +557657,CC(Cc1cnc[nH]1)C(=O)O,153.06695,[M-H]-,30.0,test,CC(Cc1cnc[nH]1)C(=O)O +557658,CC(Cc1cnc[nH]1)C(=O)O,153.06695,[M-H]-,20.0,test,CC(Cc1cnc[nH]1)C(=O)O +557659,CC(Cc1cnc[nH]1)C(=O)O,189.04363,[M+Cl]-,20.0,test,CC(Cc1cnc[nH]1)C(=O)O +557660,CC(Cc1cnc[nH]1)C(=O)O,189.04363,[M+Cl]-,20.0,test,CC(Cc1cnc[nH]1)C(=O)O +557661,CC(Cc1cnc[nH]1)C(=O)O,189.04363,[M+Cl]-,30.0,test,CC(Cc1cnc[nH]1)C(=O)O +557662,CC(Cc1cnc[nH]1)C(=O)O,189.04363,[M+Cl]-,20.0,test,CC(Cc1cnc[nH]1)C(=O)O +557663,CC(C)(C(=O)O)n1cccn1,153.06695,[M-H]-,20.0,test,CC(C)(C(=O)O)n1cccn1 +557664,CC(C)(C(=O)O)n1cccn1,153.06695,[M-H]-,30.0,test,CC(C)(C(=O)O)n1cccn1 +557665,CC(C)(C(=O)O)n1cccn1,153.06695,[M-H]-,20.0,test,CC(C)(C(=O)O)n1cccn1 +557666,CC(C)n1nccc1C(=O)O,153.06695,[M-H]-,20.0,test,CC(C)n1nccc1C(=O)O +557667,CC(C)n1nccc1C(=O)O,153.06695,[M-H]-,20.0,test,CC(C)n1nccc1C(=O)O +557668,CC(C)n1nccc1C(=O)O,153.06695,[M-H]-,60.0,test,CC(C)n1nccc1C(=O)O +557669,CC(C)n1nccc1C(=O)O,153.06695,[M-H]-,15.0,test,CC(C)n1nccc1C(=O)O +557670,CC(C)n1nccc1C(=O)O,153.06695,[M-H]-,20.0,test,CC(C)n1nccc1C(=O)O +557671,CCC(C(=O)O)n1cccn1,153.06695,[M-H]-,20.0,test,CCC(C(=O)O)n1cccn1 +557672,CCC(C(=O)O)n1cccn1,153.06695,[M-H]-,60.0,test,CCC(C(=O)O)n1cccn1 +557673,CCC(C(=O)O)n1cccn1,153.06695,[M-H]-,30.0,test,CCC(C(=O)O)n1cccn1 +557674,CCC(C(=O)O)n1cccn1,153.06695,[M-H]-,20.0,test,CCC(C(=O)O)n1cccn1 +557675,CCn1nc(C)cc1C(=O)O,155.0815,[M+H]+,20.0,test,CCn1nc(C)cc1C(=O)O +557676,CCn1nc(C)cc1C(=O)O,155.0815,[M+H]+,20.0,test,CCn1nc(C)cc1C(=O)O +557677,CCn1nc(C)cc1C(=O)O,155.0815,[M+H]+,60.0,test,CCn1nc(C)cc1C(=O)O +557678,CCn1nc(C)cc1C(=O)O,155.0815,[M+H]+,30.0,test,CCn1nc(C)cc1C(=O)O +557679,CCn1nc(C)cc1C(=O)O,155.0815,[M+H]+,20.0,test,CCn1nc(C)cc1C(=O)O +557680,CCn1nc(C)cc1C(=O)O,155.0815,[M+H]+,60.0,test,CCn1nc(C)cc1C(=O)O +557681,CCn1nc(C)cc1C(=O)O,155.0815,[M+H]+,30.0,test,CCn1nc(C)cc1C(=O)O +557682,CCn1nc(C)cc1C(=O)O,155.0815,[M+H]+,20.0,test,CCn1nc(C)cc1C(=O)O +557683,CCC(C(=O)O)n1cccn1,155.0815,[M+H]+,20.0,test,CCC(C(=O)O)n1cccn1 +557684,CCC(C(=O)O)n1cccn1,155.0815,[M+H]+,20.0,test,CCC(C(=O)O)n1cccn1 +557685,CCC(C(=O)O)n1cccn1,155.0815,[M+H]+,60.0,test,CCC(C(=O)O)n1cccn1 +557686,CCC(C(=O)O)n1cccn1,155.0815,[M+H]+,30.0,test,CCC(C(=O)O)n1cccn1 +557687,CCC(C(=O)O)n1cccn1,155.0815,[M+H]+,20.0,test,CCC(C(=O)O)n1cccn1 +557688,CCC(C(=O)O)n1cccn1,155.0815,[M+H]+,60.0,test,CCC(C(=O)O)n1cccn1 +557689,CCC(C(=O)O)n1cccn1,155.0815,[M+H]+,30.0,test,CCC(C(=O)O)n1cccn1 +557690,CCC(C(=O)O)n1cccn1,155.0815,[M+H]+,20.0,test,CCC(C(=O)O)n1cccn1 +557691,CC(C)n1ccc(C(=O)O)n1,155.0815,[M+H]+,20.0,test,CC(C)n1ccc(C(=O)O)n1 +557692,CC(C)n1ccc(C(=O)O)n1,155.0815,[M+H]+,20.0,test,CC(C)n1ccc(C(=O)O)n1 +557693,CC(C)n1ccc(C(=O)O)n1,155.0815,[M+H]+,30.0,test,CC(C)n1ccc(C(=O)O)n1 +557694,CC(C)n1ccc(C(=O)O)n1,155.0815,[M+H]+,60.0,test,CC(C)n1ccc(C(=O)O)n1 +557695,CC(C)n1ccc(C(=O)O)n1,155.0815,[M+H]+,15.0,test,CC(C)n1ccc(C(=O)O)n1 +557696,CC(C)n1ccc(C(=O)O)n1,155.0815,[M+H]+,20.0,test,CC(C)n1ccc(C(=O)O)n1 +557697,CC(C)n1ccc(C(=O)O)n1,155.0815,[M+H]+,60.0,test,CC(C)n1ccc(C(=O)O)n1 +557698,CC(C)n1ccc(C(=O)O)n1,155.0815,[M+H]+,20.0,test,CC(C)n1ccc(C(=O)O)n1 +557699,Cc1c(CC(=O)O)cnn1C,155.0815,[M+H]+,30.0,test,Cc1c(CC(=O)O)cnn1C +557700,Cc1c(CC(=O)O)cnn1C,155.0815,[M+H]+,30.0,test,Cc1c(CC(=O)O)cnn1C +557701,Cc1c(CC(=O)O)cnn1C,155.0815,[M+H]+,60.0,test,Cc1c(CC(=O)O)cnn1C +557702,Cc1c(CC(=O)O)cnn1C,155.0815,[M+H]+,20.0,test,Cc1c(CC(=O)O)cnn1C +557703,Cc1c(CC(=O)O)cnn1C,155.0815,[M+H]+,30.0,test,Cc1c(CC(=O)O)cnn1C +557704,Cc1c(CC(=O)O)cnn1C,155.0815,[M+H]+,60.0,test,Cc1c(CC(=O)O)cnn1C +557705,Cc1c(CC(=O)O)cnn1C,155.0815,[M+H]+,20.0,test,Cc1c(CC(=O)O)cnn1C +557706,Cc1c(CC(=O)O)cnn1C,155.0815,[M+H]+,30.0,test,Cc1c(CC(=O)O)cnn1C +557707,CC(C)c1cc(C(=O)O)n[nH]1,137.07094,[M+H-H2O]+,20.0,test,CC(C)c1cc(C(=O)O)n[nH]1 +557708,CC(C)c1cc(C(=O)O)n[nH]1,137.07094,[M+H-H2O]+,20.0,test,CC(C)c1cc(C(=O)O)n[nH]1 +557709,CC(C)c1cc(C(=O)O)n[nH]1,137.07094,[M+H-H2O]+,60.0,test,CC(C)c1cc(C(=O)O)n[nH]1 +557710,CC(C)c1cc(C(=O)O)n[nH]1,137.07094,[M+H-H2O]+,20.0,test,CC(C)c1cc(C(=O)O)n[nH]1 +557711,CC(C)c1cc(C(=O)O)n[nH]1,137.07094,[M+H-H2O]+,45.0,test,CC(C)c1cc(C(=O)O)n[nH]1 +557712,CC(C)c1cc(C(=O)O)n[nH]1,155.0815,[M+H]+,20.0,test,CC(C)c1cc(C(=O)O)n[nH]1 +557713,CC(C)c1cc(C(=O)O)n[nH]1,155.0815,[M+H]+,20.0,test,CC(C)c1cc(C(=O)O)n[nH]1 +557714,CC(C)c1cc(C(=O)O)n[nH]1,155.0815,[M+H]+,60.0,test,CC(C)c1cc(C(=O)O)n[nH]1 +557715,CC(C)c1cc(C(=O)O)n[nH]1,155.0815,[M+H]+,30.0,test,CC(C)c1cc(C(=O)O)n[nH]1 +557716,CC(C)c1cc(C(=O)O)n[nH]1,155.0815,[M+H]+,20.0,test,CC(C)c1cc(C(=O)O)n[nH]1 +557717,CC(C)c1cc(C(=O)O)n[nH]1,155.0815,[M+H]+,45.0,test,CC(C)c1cc(C(=O)O)n[nH]1 +557718,CC(C)c1cc(C(=O)O)n[nH]1,155.0815,[M+H]+,60.0,test,CC(C)c1cc(C(=O)O)n[nH]1 +557719,CC(C)c1cc(C(=O)O)n[nH]1,155.0815,[M+H]+,20.0,test,CC(C)c1cc(C(=O)O)n[nH]1 +557720,CC(C)(C(=O)O)n1cccn1,155.0815,[M+H]+,20.0,test,CC(C)(C(=O)O)n1cccn1 +557721,CC(C)(C(=O)O)n1cccn1,155.0815,[M+H]+,20.0,test,CC(C)(C(=O)O)n1cccn1 +557722,CC(C)(C(=O)O)n1cccn1,155.0815,[M+H]+,30.0,test,CC(C)(C(=O)O)n1cccn1 +557723,CC(C)(C(=O)O)n1cccn1,155.0815,[M+H]+,60.0,test,CC(C)(C(=O)O)n1cccn1 +557724,CC(C)(C(=O)O)n1cccn1,155.0815,[M+H]+,15.0,test,CC(C)(C(=O)O)n1cccn1 +557725,CC(C)(C(=O)O)n1cccn1,155.0815,[M+H]+,20.0,test,CC(C)(C(=O)O)n1cccn1 +557726,CC(C)(C(=O)O)n1cccn1,155.0815,[M+H]+,60.0,test,CC(C)(C(=O)O)n1cccn1 +557727,CC(C)(C(=O)O)n1cccn1,155.0815,[M+H]+,20.0,test,CC(C)(C(=O)O)n1cccn1 +557728,Cc1cn(C(C)C(=O)O)nc1,155.0815,[M+H]+,20.0,test,Cc1cnn(C(C)C(=O)O)c1 +557729,Cc1cn(C(C)C(=O)O)nc1,155.0815,[M+H]+,20.0,test,Cc1cnn(C(C)C(=O)O)c1 +557730,Cc1cn(C(C)C(=O)O)nc1,155.0815,[M+H]+,60.0,test,Cc1cnn(C(C)C(=O)O)c1 +557731,Cc1cn(C(C)C(=O)O)nc1,155.0815,[M+H]+,30.0,test,Cc1cnn(C(C)C(=O)O)c1 +557732,Cc1cn(C(C)C(=O)O)nc1,155.0815,[M+H]+,20.0,test,Cc1cnn(C(C)C(=O)O)c1 +557733,Cc1cn(C(C)C(=O)O)nc1,155.0815,[M+H]+,60.0,test,Cc1cnn(C(C)C(=O)O)c1 +557734,Cc1cn(C(C)C(=O)O)nc1,155.0815,[M+H]+,30.0,test,Cc1cnn(C(C)C(=O)O)c1 +557735,Cc1cn(C(C)C(=O)O)nc1,155.0815,[M+H]+,20.0,test,Cc1cnn(C(C)C(=O)O)c1 +557736,CC(C(=O)O)c1cn(C)nc1,155.0815,[M+H]+,30.0,test,CC(C(=O)O)c1cnn(C)c1 +557737,CC(C(=O)O)c1cn(C)nc1,155.0815,[M+H]+,30.0,test,CC(C(=O)O)c1cnn(C)c1 +557738,CC(C(=O)O)c1cn(C)nc1,155.0815,[M+H]+,20.0,test,CC(C(=O)O)c1cnn(C)c1 +557739,CC(C(=O)O)c1cn(C)nc1,155.0815,[M+H]+,60.0,test,CC(C(=O)O)c1cnn(C)c1 +557740,CC(C(=O)O)c1cn(C)nc1,155.0815,[M+H]+,30.0,test,CC(C(=O)O)c1cnn(C)c1 +557741,CC(C(=O)O)c1cn(C)nc1,155.0815,[M+H]+,20.0,test,CC(C(=O)O)c1cnn(C)c1 +557742,CC(C(=O)O)c1cn(C)nc1,155.0815,[M+H]+,60.0,test,CC(C(=O)O)c1cnn(C)c1 +557743,CC(C(=O)O)c1cn(C)nc1,155.0815,[M+H]+,30.0,test,CC(C(=O)O)c1cnn(C)c1 +557744,Cc1ccnn1C(C)C(=O)O,155.0815,[M+H]+,20.0,test,Cc1ccnn1C(C)C(=O)O +557745,Cc1ccnn1C(C)C(=O)O,155.0815,[M+H]+,20.0,test,Cc1ccnn1C(C)C(=O)O +557746,Cc1ccnn1C(C)C(=O)O,155.0815,[M+H]+,30.0,test,Cc1ccnn1C(C)C(=O)O +557747,Cc1ccnn1C(C)C(=O)O,155.0815,[M+H]+,60.0,test,Cc1ccnn1C(C)C(=O)O +557748,Cc1ccnn1C(C)C(=O)O,155.0815,[M+H]+,15.0,test,Cc1ccnn1C(C)C(=O)O +557749,Cc1ccnn1C(C)C(=O)O,155.0815,[M+H]+,20.0,test,Cc1ccnn1C(C)C(=O)O +557750,Cc1ccnn1C(C)C(=O)O,155.0815,[M+H]+,60.0,test,Cc1ccnn1C(C)C(=O)O +557751,Cc1ccnn1C(C)C(=O)O,155.0815,[M+H]+,20.0,test,Cc1ccnn1C(C)C(=O)O +557752,CCc1c(C(=O)O)cnn1C,155.0815,[M+H]+,20.0,test,CCc1c(C(=O)O)cnn1C +557753,CCc1c(C(=O)O)cnn1C,155.0815,[M+H]+,20.0,test,CCc1c(C(=O)O)cnn1C +557754,CCc1c(C(=O)O)cnn1C,155.0815,[M+H]+,60.0,test,CCc1c(C(=O)O)cnn1C +557755,CCc1c(C(=O)O)cnn1C,155.0815,[M+H]+,30.0,test,CCc1c(C(=O)O)cnn1C +557756,CCc1c(C(=O)O)cnn1C,155.0815,[M+H]+,20.0,test,CCc1c(C(=O)O)cnn1C +557757,CCc1c(C(=O)O)cnn1C,155.0815,[M+H]+,60.0,test,CCc1c(C(=O)O)cnn1C +557758,CCc1c(C(=O)O)cnn1C,155.0815,[M+H]+,30.0,test,CCc1c(C(=O)O)cnn1C +557759,CCc1c(C(=O)O)cnn1C,155.0815,[M+H]+,20.0,test,CCc1c(C(=O)O)cnn1C +557760,Cn1ccc(CCC(=O)O)n1,137.07094,[M+H-H2O]+,20.0,test,Cn1ccc(CCC(=O)O)n1 +557761,Cn1ccc(CCC(=O)O)n1,137.07094,[M+H-H2O]+,20.0,test,Cn1ccc(CCC(=O)O)n1 +557762,Cn1ccc(CCC(=O)O)n1,137.07094,[M+H-H2O]+,60.0,test,Cn1ccc(CCC(=O)O)n1 +557763,Cn1ccc(CCC(=O)O)n1,137.07094,[M+H-H2O]+,30.0,test,Cn1ccc(CCC(=O)O)n1 +557764,Cn1ccc(CCC(=O)O)n1,137.07094,[M+H-H2O]+,20.0,test,Cn1ccc(CCC(=O)O)n1 +557765,Cn1ccc(CCC(=O)O)n1,155.0815,[M+H]+,20.0,test,Cn1ccc(CCC(=O)O)n1 +557766,Cn1ccc(CCC(=O)O)n1,155.0815,[M+H]+,20.0,test,Cn1ccc(CCC(=O)O)n1 +557767,Cn1ccc(CCC(=O)O)n1,155.0815,[M+H]+,60.0,test,Cn1ccc(CCC(=O)O)n1 +557768,Cn1ccc(CCC(=O)O)n1,155.0815,[M+H]+,15.0,test,Cn1ccc(CCC(=O)O)n1 +557769,Cn1ccc(CCC(=O)O)n1,155.0815,[M+H]+,20.0,test,Cn1ccc(CCC(=O)O)n1 +557770,Cn1ccc(CCC(=O)O)n1,155.0815,[M+H]+,60.0,test,Cn1ccc(CCC(=O)O)n1 +557771,Cn1ccc(CCC(=O)O)n1,155.0815,[M+H]+,15.0,test,Cn1ccc(CCC(=O)O)n1 +557772,Cn1ccc(CCC(=O)O)n1,155.0815,[M+H]+,20.0,test,Cn1ccc(CCC(=O)O)n1 +557773,CCn1cc(CC(=O)O)cn1,155.0815,[M+H]+,20.0,test,CCn1cc(CC(=O)O)cn1 +557774,CCn1cc(CC(=O)O)cn1,155.0815,[M+H]+,20.0,test,CCn1cc(CC(=O)O)cn1 +557775,CCn1cc(CC(=O)O)cn1,155.0815,[M+H]+,30.0,test,CCn1cc(CC(=O)O)cn1 +557776,CCn1cc(CC(=O)O)cn1,155.0815,[M+H]+,60.0,test,CCn1cc(CC(=O)O)cn1 +557777,CCn1cc(CC(=O)O)cn1,155.0815,[M+H]+,20.0,test,CCn1cc(CC(=O)O)cn1 +557778,CCn1cc(CC(=O)O)cn1,155.0815,[M+H]+,45.0,test,CCn1cc(CC(=O)O)cn1 +557779,CCn1cc(CC(=O)O)cn1,155.0815,[M+H]+,60.0,test,CCn1cc(CC(=O)O)cn1 +557780,CCn1cc(CC(=O)O)cn1,155.0815,[M+H]+,20.0,test,CCn1cc(CC(=O)O)cn1 +557781,CC(C)n1cc(C(=O)O)cn1,155.0815,[M+H]+,20.0,test,CC(C)n1cc(C(=O)O)cn1 +557782,CC(C)n1cc(C(=O)O)cn1,155.0815,[M+H]+,20.0,test,CC(C)n1cc(C(=O)O)cn1 +557783,CC(C)n1cc(C(=O)O)cn1,155.0815,[M+H]+,60.0,test,CC(C)n1cc(C(=O)O)cn1 +557784,CC(C)n1cc(C(=O)O)cn1,155.0815,[M+H]+,30.0,test,CC(C)n1cc(C(=O)O)cn1 +557785,CC(C)n1cc(C(=O)O)cn1,155.0815,[M+H]+,20.0,test,CC(C)n1cc(C(=O)O)cn1 +557786,CC(C(=O)O)c1ccnn1C,155.0815,[M+H]+,20.0,test,CC(C(=O)O)c1ccnn1C +557787,CC(C(=O)O)c1ccnn1C,155.0815,[M+H]+,20.0,test,CC(C(=O)O)c1ccnn1C +557788,CC(C(=O)O)c1ccnn1C,155.0815,[M+H]+,60.0,test,CC(C(=O)O)c1ccnn1C +557789,CC(C(=O)O)c1ccnn1C,155.0815,[M+H]+,30.0,test,CC(C(=O)O)c1ccnn1C +557790,CC(C(=O)O)c1ccnn1C,155.0815,[M+H]+,20.0,test,CC(C(=O)O)c1ccnn1C +557791,CC(C(=O)O)c1ccnn1C,155.0815,[M+H]+,60.0,test,CC(C(=O)O)c1ccnn1C +557792,CC(C(=O)O)c1ccnn1C,155.0815,[M+H]+,30.0,test,CC(C(=O)O)c1ccnn1C +557793,CC(C(=O)O)c1ccnn1C,155.0815,[M+H]+,20.0,test,CC(C(=O)O)c1ccnn1C +557794,CC(C)n1ccnc1C(=O)O,155.0815,[M+H]+,20.0,test,CC(C)n1ccnc1C(=O)O +557795,CC(C)n1ccnc1C(=O)O,155.0815,[M+H]+,20.0,test,CC(C)n1ccnc1C(=O)O +557796,CC(C)n1ccnc1C(=O)O,155.0815,[M+H]+,60.0,test,CC(C)n1ccnc1C(=O)O +557797,CC(C)n1ccnc1C(=O)O,155.0815,[M+H]+,30.0,test,CC(C)n1ccnc1C(=O)O +557798,CC(C)n1ccnc1C(=O)O,155.0815,[M+H]+,20.0,test,CC(C)n1ccnc1C(=O)O +557799,Cn1nccc1CCC(=O)O,155.0815,[M+H]+,20.0,test,Cn1nccc1CCC(=O)O +557800,Cn1nccc1CCC(=O)O,155.0815,[M+H]+,20.0,test,Cn1nccc1CCC(=O)O +557801,Cn1nccc1CCC(=O)O,155.0815,[M+H]+,60.0,test,Cn1nccc1CCC(=O)O +557802,Cn1nccc1CCC(=O)O,155.0815,[M+H]+,30.0,test,Cn1nccc1CCC(=O)O +557803,Cn1nccc1CCC(=O)O,155.0815,[M+H]+,20.0,test,Cn1nccc1CCC(=O)O +557804,Cn1nccc1CCC(=O)O,155.0815,[M+H]+,60.0,test,Cn1nccc1CCC(=O)O +557805,Cn1nccc1CCC(=O)O,155.0815,[M+H]+,30.0,test,Cn1nccc1CCC(=O)O +557806,Cn1nccc1CCC(=O)O,155.0815,[M+H]+,20.0,test,Cn1nccc1CCC(=O)O +557807,CC(Cc1cnc[nH]1)C(=O)O,137.07094,[M+H-H2O]+,20.0,test,CC(Cc1cnc[nH]1)C(=O)O +557808,CC(Cc1cnc[nH]1)C(=O)O,137.07094,[M+H-H2O]+,20.0,test,CC(Cc1cnc[nH]1)C(=O)O +557809,CC(Cc1cnc[nH]1)C(=O)O,137.07094,[M+H-H2O]+,60.0,test,CC(Cc1cnc[nH]1)C(=O)O +557810,CC(Cc1cnc[nH]1)C(=O)O,137.07094,[M+H-H2O]+,30.0,test,CC(Cc1cnc[nH]1)C(=O)O +557811,CC(Cc1cnc[nH]1)C(=O)O,137.07094,[M+H-H2O]+,20.0,test,CC(Cc1cnc[nH]1)C(=O)O +557812,CC(Cc1cnc[nH]1)C(=O)O,155.0815,[M+H]+,20.0,test,CC(Cc1cnc[nH]1)C(=O)O +557813,CC(Cc1cnc[nH]1)C(=O)O,155.0815,[M+H]+,20.0,test,CC(Cc1cnc[nH]1)C(=O)O +557814,CC(Cc1cnc[nH]1)C(=O)O,155.0815,[M+H]+,60.0,test,CC(Cc1cnc[nH]1)C(=O)O +557815,CC(Cc1cnc[nH]1)C(=O)O,155.0815,[M+H]+,30.0,test,CC(Cc1cnc[nH]1)C(=O)O +557816,CC(Cc1cnc[nH]1)C(=O)O,155.0815,[M+H]+,20.0,test,CC(Cc1cnc[nH]1)C(=O)O +557817,CC(Cc1cnc[nH]1)C(=O)O,155.0815,[M+H]+,60.0,test,CC(Cc1cnc[nH]1)C(=O)O +557818,CC(Cc1cnc[nH]1)C(=O)O,155.0815,[M+H]+,30.0,test,CC(Cc1cnc[nH]1)C(=O)O +557819,CC(Cc1cnc[nH]1)C(=O)O,155.0815,[M+H]+,20.0,test,CC(Cc1cnc[nH]1)C(=O)O +557820,Cc1n[nH]c(C)c1CC(=O)O,155.0815,[M+H]+,30.0,test,Cc1n[nH]c(C)c1CC(=O)O +557821,Cc1n[nH]c(C)c1CC(=O)O,155.0815,[M+H]+,30.0,test,Cc1n[nH]c(C)c1CC(=O)O +557822,Cc1n[nH]c(C)c1CC(=O)O,155.0815,[M+H]+,60.0,test,Cc1n[nH]c(C)c1CC(=O)O +557823,Cc1n[nH]c(C)c1CC(=O)O,155.0815,[M+H]+,20.0,test,Cc1n[nH]c(C)c1CC(=O)O +557824,Cc1n[nH]c(C)c1CC(=O)O,155.0815,[M+H]+,30.0,test,Cc1n[nH]c(C)c1CC(=O)O +557825,Cc1n[nH]c(C)c1CC(=O)O,155.0815,[M+H]+,60.0,test,Cc1n[nH]c(C)c1CC(=O)O +557826,Cc1n[nH]c(C)c1CC(=O)O,155.0815,[M+H]+,20.0,test,Cc1n[nH]c(C)c1CC(=O)O +557827,Cc1n[nH]c(C)c1CC(=O)O,155.0815,[M+H]+,30.0,test,Cc1n[nH]c(C)c1CC(=O)O +557828,CCCn1cc(C(=O)O)cn1,155.0815,[M+H]+,20.0,test,CCCn1cc(C(=O)O)cn1 +557829,CCCn1cc(C(=O)O)cn1,155.0815,[M+H]+,20.0,test,CCCn1cc(C(=O)O)cn1 +557830,CCCn1cc(C(=O)O)cn1,155.0815,[M+H]+,60.0,test,CCCn1cc(C(=O)O)cn1 +557831,CCCn1cc(C(=O)O)cn1,155.0815,[M+H]+,30.0,test,CCCn1cc(C(=O)O)cn1 +557832,CCCn1cc(C(=O)O)cn1,155.0815,[M+H]+,20.0,test,CCCn1cc(C(=O)O)cn1 +557833,CCCn1cc(C(=O)O)cn1,155.0815,[M+H]+,60.0,test,CCCn1cc(C(=O)O)cn1 +557834,CCCn1cc(C(=O)O)cn1,155.0815,[M+H]+,30.0,test,CCCn1cc(C(=O)O)cn1 +557835,CCCn1cc(C(=O)O)cn1,155.0815,[M+H]+,20.0,test,CCCn1cc(C(=O)O)cn1 +557836,CCn1nc(C(=O)O)cc1C,137.07094,[M+H-H2O]+,20.0,test,CCn1nc(C(=O)O)cc1C +557837,CCn1nc(C(=O)O)cc1C,137.07094,[M+H-H2O]+,20.0,test,CCn1nc(C(=O)O)cc1C +557838,CCn1nc(C(=O)O)cc1C,137.07094,[M+H-H2O]+,60.0,test,CCn1nc(C(=O)O)cc1C +557839,CCn1nc(C(=O)O)cc1C,137.07094,[M+H-H2O]+,30.0,test,CCn1nc(C(=O)O)cc1C +557840,CCn1nc(C(=O)O)cc1C,137.07094,[M+H-H2O]+,20.0,test,CCn1nc(C(=O)O)cc1C +557841,CCn1nc(C(=O)O)cc1C,155.0815,[M+H]+,20.0,test,CCn1nc(C(=O)O)cc1C +557842,CCn1nc(C(=O)O)cc1C,155.0815,[M+H]+,20.0,test,CCn1nc(C(=O)O)cc1C +557843,CCn1nc(C(=O)O)cc1C,155.0815,[M+H]+,60.0,test,CCn1nc(C(=O)O)cc1C +557844,CCn1nc(C(=O)O)cc1C,155.0815,[M+H]+,15.0,test,CCn1nc(C(=O)O)cc1C +557845,CCn1nc(C(=O)O)cc1C,155.0815,[M+H]+,20.0,test,CCn1nc(C(=O)O)cc1C +557846,CCn1nc(C(=O)O)cc1C,155.0815,[M+H]+,45.0,test,CCn1nc(C(=O)O)cc1C +557847,CCn1nc(C(=O)O)cc1C,155.0815,[M+H]+,60.0,test,CCn1nc(C(=O)O)cc1C +557848,CCn1nc(C(=O)O)cc1C,155.0815,[M+H]+,20.0,test,CCn1nc(C(=O)O)cc1C +557849,CCc1nn(C)cc1C(=O)O,155.0815,[M+H]+,20.0,test,CCc1nn(C)cc1C(=O)O +557850,CCc1nn(C)cc1C(=O)O,155.0815,[M+H]+,20.0,test,CCc1nn(C)cc1C(=O)O +557851,CCc1nn(C)cc1C(=O)O,155.0815,[M+H]+,30.0,test,CCc1nn(C)cc1C(=O)O +557852,CCc1nn(C)cc1C(=O)O,155.0815,[M+H]+,60.0,test,CCc1nn(C)cc1C(=O)O +557853,CCc1nn(C)cc1C(=O)O,155.0815,[M+H]+,20.0,test,CCc1nn(C)cc1C(=O)O +557854,CCc1nn(C)cc1C(=O)O,155.0815,[M+H]+,45.0,test,CCc1nn(C)cc1C(=O)O +557855,CCc1nn(C)cc1C(=O)O,155.0815,[M+H]+,30.0,test,CCc1nn(C)cc1C(=O)O +557856,CCc1nn(C)cc1C(=O)O,155.0815,[M+H]+,60.0,test,CCc1nn(C)cc1C(=O)O +557857,CCc1nn(C)cc1C(=O)O,155.0815,[M+H]+,20.0,test,CCc1nn(C)cc1C(=O)O +557858,Cc1nn(CC(=O)O)c(C)c1,155.0815,[M+H]+,20.0,test,Cc1cc(C)n(CC(=O)O)n1 +557859,Cc1nn(CC(=O)O)c(C)c1,155.0815,[M+H]+,20.0,test,Cc1cc(C)n(CC(=O)O)n1 +557860,Cc1nn(CC(=O)O)c(C)c1,155.0815,[M+H]+,60.0,test,Cc1cc(C)n(CC(=O)O)n1 +557861,Cc1nn(CC(=O)O)c(C)c1,155.0815,[M+H]+,30.0,test,Cc1cc(C)n(CC(=O)O)n1 +557862,Cc1nn(CC(=O)O)c(C)c1,155.0815,[M+H]+,20.0,test,Cc1cc(C)n(CC(=O)O)n1 +557863,Cc1nn(CC(=O)O)c(C)c1,155.0815,[M+H]+,60.0,test,Cc1cc(C)n(CC(=O)O)n1 +557864,Cc1nn(CC(=O)O)c(C)c1,155.0815,[M+H]+,30.0,test,Cc1cc(C)n(CC(=O)O)n1 +557865,Cc1nn(CC(=O)O)c(C)c1,155.0815,[M+H]+,20.0,test,Cc1cc(C)n(CC(=O)O)n1 +557866,CCn1cc(C(=O)O)c(C)n1,155.0815,[M+H]+,30.0,test,CCn1cc(C(=O)O)c(C)n1 +557867,CCn1cc(C(=O)O)c(C)n1,155.0815,[M+H]+,30.0,test,CCn1cc(C(=O)O)c(C)n1 +557868,CCn1cc(C(=O)O)c(C)n1,155.0815,[M+H]+,20.0,test,CCn1cc(C(=O)O)c(C)n1 +557869,CCn1cc(C(=O)O)c(C)n1,155.0815,[M+H]+,60.0,test,CCn1cc(C(=O)O)c(C)n1 +557870,CCn1cc(C(=O)O)c(C)n1,155.0815,[M+H]+,30.0,test,CCn1cc(C(=O)O)c(C)n1 +557871,CCn1cc(C(=O)O)c(C)n1,155.0815,[M+H]+,20.0,test,CCn1cc(C(=O)O)c(C)n1 +557872,CCn1cc(C(=O)O)c(C)n1,155.0815,[M+H]+,60.0,test,CCn1cc(C(=O)O)c(C)n1 +557873,CCn1cc(C(=O)O)c(C)n1,155.0815,[M+H]+,30.0,test,CCn1cc(C(=O)O)c(C)n1 +557874,CC(C)n1nccc1C(=O)O,155.0815,[M+H]+,30.0,test,CC(C)n1nccc1C(=O)O +557875,CC(C)n1nccc1C(=O)O,155.0815,[M+H]+,30.0,test,CC(C)n1nccc1C(=O)O +557876,CC(C)n1nccc1C(=O)O,155.0815,[M+H]+,15.0,test,CC(C)n1nccc1C(=O)O +557877,CC(C)n1nccc1C(=O)O,155.0815,[M+H]+,60.0,test,CC(C)n1nccc1C(=O)O +557878,CC(C)n1nccc1C(=O)O,155.0815,[M+H]+,20.0,test,CC(C)n1nccc1C(=O)O +557879,CC(C)n1nccc1C(=O)O,155.0815,[M+H]+,30.0,test,CC(C)n1nccc1C(=O)O +557880,CC(C)n1nccc1C(=O)O,155.0815,[M+H]+,60.0,test,CC(C)n1nccc1C(=O)O +557881,CC(C)n1nccc1C(=O)O,155.0815,[M+H]+,20.0,test,CC(C)n1nccc1C(=O)O +557882,CC(C)n1nccc1C(=O)O,155.0815,[M+H]+,30.0,test,CC(C)n1nccc1C(=O)O +557883,CCc1cc(C(=O)O)nn1C,137.07094,[M+H-H2O]+,20.0,test,CCc1cc(C(=O)O)nn1C +557884,CCc1cc(C(=O)O)nn1C,137.07094,[M+H-H2O]+,20.0,test,CCc1cc(C(=O)O)nn1C +557885,CCc1cc(C(=O)O)nn1C,137.07094,[M+H-H2O]+,60.0,test,CCc1cc(C(=O)O)nn1C +557886,CCc1cc(C(=O)O)nn1C,137.07094,[M+H-H2O]+,20.0,test,CCc1cc(C(=O)O)nn1C +557887,CCc1cc(C(=O)O)nn1C,137.07094,[M+H-H2O]+,45.0,test,CCc1cc(C(=O)O)nn1C +557888,CCc1cc(C(=O)O)nn1C,155.0815,[M+H]+,30.0,test,CCc1cc(C(=O)O)nn1C +557889,CCc1cc(C(=O)O)nn1C,155.0815,[M+H]+,30.0,test,CCc1cc(C(=O)O)nn1C +557890,CCc1cc(C(=O)O)nn1C,155.0815,[M+H]+,60.0,test,CCc1cc(C(=O)O)nn1C +557891,CCc1cc(C(=O)O)nn1C,155.0815,[M+H]+,20.0,test,CCc1cc(C(=O)O)nn1C +557892,CCc1cc(C(=O)O)nn1C,155.0815,[M+H]+,30.0,test,CCc1cc(C(=O)O)nn1C +557893,CCc1cc(C(=O)O)nn1C,155.0815,[M+H]+,45.0,test,CCc1cc(C(=O)O)nn1C +557894,CCc1cc(C(=O)O)nn1C,155.0815,[M+H]+,60.0,test,CCc1cc(C(=O)O)nn1C +557895,CCc1cc(C(=O)O)nn1C,155.0815,[M+H]+,20.0,test,CCc1cc(C(=O)O)nn1C +557896,CCc1cc(C(=O)O)nn1C,155.0815,[M+H]+,45.0,test,CCc1cc(C(=O)O)nn1C +557897,CCc1cc(C(=O)O)nn1C,177.06345,[M+Na]+,20.0,test,CCc1cc(C(=O)O)nn1C +557898,CCc1cc(C(=O)O)nn1C,177.06345,[M+Na]+,20.0,test,CCc1cc(C(=O)O)nn1C +557899,CCc1cc(C(=O)O)nn1C,177.06345,[M+Na]+,60.0,test,CCc1cc(C(=O)O)nn1C +557900,CCc1cc(C(=O)O)nn1C,177.06345,[M+Na]+,20.0,test,CCc1cc(C(=O)O)nn1C +557901,CCc1cc(C(=O)O)nn1C,177.06345,[M+Na]+,45.0,test,CCc1cc(C(=O)O)nn1C +557902,CCc1cc(C(=O)O)nn1C,177.06345,[M+Na]+,60.0,test,CCc1cc(C(=O)O)nn1C +557903,CCc1cc(C(=O)O)nn1C,177.06345,[M+Na]+,20.0,test,CCc1cc(C(=O)O)nn1C +557904,CCc1cc(C(=O)O)nn1C,177.06345,[M+Na]+,45.0,test,CCc1cc(C(=O)O)nn1C +557905,Cn1cc(CCC(=O)O)cn1,155.0815,[M+H]+,20.0,test,Cn1cc(CCC(=O)O)cn1 +557906,Cn1cc(CCC(=O)O)cn1,155.0815,[M+H]+,20.0,test,Cn1cc(CCC(=O)O)cn1 +557907,Cn1cc(CCC(=O)O)cn1,155.0815,[M+H]+,60.0,test,Cn1cc(CCC(=O)O)cn1 +557908,Cn1cc(CCC(=O)O)cn1,155.0815,[M+H]+,30.0,test,Cn1cc(CCC(=O)O)cn1 +557909,Cn1cc(CCC(=O)O)cn1,155.0815,[M+H]+,20.0,test,Cn1cc(CCC(=O)O)cn1 +557910,Cn1cc(CCC(=O)O)cn1,155.0815,[M+H]+,60.0,test,Cn1cc(CCC(=O)O)cn1 +557911,Cn1cc(CCC(=O)O)cn1,155.0815,[M+H]+,30.0,test,Cn1cc(CCC(=O)O)cn1 +557912,Cn1cc(CCC(=O)O)cn1,155.0815,[M+H]+,20.0,test,Cn1cc(CCC(=O)O)cn1 +557913,Cc1nn(C)c(CC(=O)O)c1,155.0815,[M+H]+,20.0,test,Cc1cc(CC(=O)O)n(C)n1 +557914,Cc1nn(C)c(CC(=O)O)c1,155.0815,[M+H]+,20.0,test,Cc1cc(CC(=O)O)n(C)n1 +557915,Cc1nn(C)c(CC(=O)O)c1,155.0815,[M+H]+,60.0,test,Cc1cc(CC(=O)O)n(C)n1 +557916,Cc1nn(C)c(CC(=O)O)c1,155.0815,[M+H]+,30.0,test,Cc1cc(CC(=O)O)n(C)n1 +557917,Cc1nn(C)c(CC(=O)O)c1,155.0815,[M+H]+,20.0,test,Cc1cc(CC(=O)O)n(C)n1 +557918,Cc1nn(C)c(CC(=O)O)c1,155.0815,[M+H]+,45.0,test,Cc1cc(CC(=O)O)n(C)n1 +557919,Cc1nn(C)c(CC(=O)O)c1,155.0815,[M+H]+,60.0,test,Cc1cc(CC(=O)O)n(C)n1 +557920,Cc1nn(C)c(CC(=O)O)c1,155.0815,[M+H]+,20.0,test,Cc1cc(CC(=O)O)n(C)n1 +557921,CC(CC(=O)O)n1cccn1,137.07094,[M+H-H2O]+,20.0,test,CC(CC(=O)O)n1cccn1 +557922,CC(CC(=O)O)n1cccn1,137.07094,[M+H-H2O]+,20.0,test,CC(CC(=O)O)n1cccn1 +557923,CC(CC(=O)O)n1cccn1,137.07094,[M+H-H2O]+,60.0,test,CC(CC(=O)O)n1cccn1 +557924,CC(CC(=O)O)n1cccn1,137.07094,[M+H-H2O]+,30.0,test,CC(CC(=O)O)n1cccn1 +557925,CC(CC(=O)O)n1cccn1,137.07094,[M+H-H2O]+,20.0,test,CC(CC(=O)O)n1cccn1 +557926,CC(CC(=O)O)n1cccn1,155.0815,[M+H]+,20.0,test,CC(CC(=O)O)n1cccn1 +557927,CC(CC(=O)O)n1cccn1,155.0815,[M+H]+,20.0,test,CC(CC(=O)O)n1cccn1 +557928,CC(CC(=O)O)n1cccn1,155.0815,[M+H]+,60.0,test,CC(CC(=O)O)n1cccn1 +557929,CC(CC(=O)O)n1cccn1,155.0815,[M+H]+,30.0,test,CC(CC(=O)O)n1cccn1 +557930,CC(CC(=O)O)n1cccn1,155.0815,[M+H]+,20.0,test,CC(CC(=O)O)n1cccn1 +557931,CC(CC(=O)O)n1cccn1,155.0815,[M+H]+,60.0,test,CC(CC(=O)O)n1cccn1 +557932,CC(CC(=O)O)n1cccn1,155.0815,[M+H]+,30.0,test,CC(CC(=O)O)n1cccn1 +557933,CC(CC(=O)O)n1cccn1,155.0815,[M+H]+,20.0,test,CC(CC(=O)O)n1cccn1 +557934,CC(C)c1c(C(=O)O)cn[nH]1,155.0815,[M+H]+,20.0,test,CC(C)c1[nH]ncc1C(=O)O +557935,CC(C)c1c(C(=O)O)cn[nH]1,155.0815,[M+H]+,20.0,test,CC(C)c1[nH]ncc1C(=O)O +557936,CC(C)c1c(C(=O)O)cn[nH]1,155.0815,[M+H]+,60.0,test,CC(C)c1[nH]ncc1C(=O)O +557937,CC(C)c1c(C(=O)O)cn[nH]1,155.0815,[M+H]+,30.0,test,CC(C)c1[nH]ncc1C(=O)O +557938,CC(C)c1c(C(=O)O)cn[nH]1,155.0815,[M+H]+,20.0,test,CC(C)c1[nH]ncc1C(=O)O +557939,CC(C)c1c(C(=O)O)cn[nH]1,155.0815,[M+H]+,60.0,test,CC(C)c1[nH]ncc1C(=O)O +557940,CC(C)c1c(C(=O)O)cn[nH]1,155.0815,[M+H]+,30.0,test,CC(C)c1[nH]ncc1C(=O)O +557941,CC(C)c1c(C(=O)O)cn[nH]1,155.0815,[M+H]+,20.0,test,CC(C)c1[nH]ncc1C(=O)O +557942,CC(C)n1cnc(C(=O)O)c1,137.07094,[M+H-H2O]+,20.0,test,CC(C)n1cnc(C(=O)O)c1 +557943,CC(C)n1cnc(C(=O)O)c1,137.07094,[M+H-H2O]+,20.0,test,CC(C)n1cnc(C(=O)O)c1 +557944,CC(C)n1cnc(C(=O)O)c1,137.07094,[M+H-H2O]+,60.0,test,CC(C)n1cnc(C(=O)O)c1 +557945,CC(C)n1cnc(C(=O)O)c1,137.07094,[M+H-H2O]+,15.0,test,CC(C)n1cnc(C(=O)O)c1 +557946,CC(C)n1cnc(C(=O)O)c1,137.07094,[M+H-H2O]+,20.0,test,CC(C)n1cnc(C(=O)O)c1 +557947,CC(C)n1cnc(C(=O)O)c1,155.0815,[M+H]+,20.0,test,CC(C)n1cnc(C(=O)O)c1 +557948,CC(C)n1cnc(C(=O)O)c1,155.0815,[M+H]+,20.0,test,CC(C)n1cnc(C(=O)O)c1 +557949,CC(C)n1cnc(C(=O)O)c1,155.0815,[M+H]+,60.0,test,CC(C)n1cnc(C(=O)O)c1 +557950,CC(C)n1cnc(C(=O)O)c1,155.0815,[M+H]+,30.0,test,CC(C)n1cnc(C(=O)O)c1 +557951,CC(C)n1cnc(C(=O)O)c1,155.0815,[M+H]+,20.0,test,CC(C)n1cnc(C(=O)O)c1 +557952,CC(C)n1cnc(C(=O)O)c1,155.0815,[M+H]+,45.0,test,CC(C)n1cnc(C(=O)O)c1 +557953,CC(C)n1cnc(C(=O)O)c1,155.0815,[M+H]+,60.0,test,CC(C)n1cnc(C(=O)O)c1 +557954,CC(C)n1cnc(C(=O)O)c1,155.0815,[M+H]+,20.0,test,CC(C)n1cnc(C(=O)O)c1 +557955,Cc1nn(C)cc1CC(=O)O,155.0815,[M+H]+,20.0,test,Cc1nn(C)cc1CC(=O)O +557956,Cc1nn(C)cc1CC(=O)O,155.0815,[M+H]+,20.0,test,Cc1nn(C)cc1CC(=O)O +557957,Cc1nn(C)cc1CC(=O)O,155.0815,[M+H]+,15.0,test,Cc1nn(C)cc1CC(=O)O +557958,Cc1nn(C)cc1CC(=O)O,155.0815,[M+H]+,60.0,test,Cc1nn(C)cc1CC(=O)O +557959,Cc1nn(C)cc1CC(=O)O,155.0815,[M+H]+,30.0,test,Cc1nn(C)cc1CC(=O)O +557960,Cc1nn(C)cc1CC(=O)O,155.0815,[M+H]+,20.0,test,Cc1nn(C)cc1CC(=O)O +557961,Cc1nn(C)cc1CC(=O)O,155.0815,[M+H]+,60.0,test,Cc1nn(C)cc1CC(=O)O +557962,Cc1nn(C)cc1CC(=O)O,155.0815,[M+H]+,30.0,test,Cc1nn(C)cc1CC(=O)O +557963,Cc1nn(C)cc1CC(=O)O,155.0815,[M+H]+,20.0,test,Cc1nn(C)cc1CC(=O)O +557964,CC(C)(C(=O)O)c1cnc[nH]1,155.0815,[M+H]+,20.0,test,CC(C)(C(=O)O)c1cnc[nH]1 +557965,CC(C)(C(=O)O)c1cnc[nH]1,155.0815,[M+H]+,20.0,test,CC(C)(C(=O)O)c1cnc[nH]1 +557966,CC(C)(C(=O)O)c1cnc[nH]1,155.0815,[M+H]+,60.0,test,CC(C)(C(=O)O)c1cnc[nH]1 +557967,CC(C)(C(=O)O)c1cnc[nH]1,155.0815,[M+H]+,30.0,test,CC(C)(C(=O)O)c1cnc[nH]1 +557968,CC(C)(C(=O)O)c1cnc[nH]1,155.0815,[M+H]+,20.0,test,CC(C)(C(=O)O)c1cnc[nH]1 +557969,CC(C)(C(=O)O)c1cnc[nH]1,155.0815,[M+H]+,60.0,test,CC(C)(C(=O)O)c1cnc[nH]1 +557970,CC(C)(C(=O)O)c1cnc[nH]1,155.0815,[M+H]+,30.0,test,CC(C)(C(=O)O)c1cnc[nH]1 +557971,CC(C)(C(=O)O)c1cnc[nH]1,155.0815,[M+H]+,20.0,test,CC(C)(C(=O)O)c1cnc[nH]1 +557972,CCn1ncc(C(=O)O)c1C,155.0815,[M+H]+,20.0,test,CCn1ncc(C(=O)O)c1C +557973,CCn1ncc(C(=O)O)c1C,155.0815,[M+H]+,20.0,test,CCn1ncc(C(=O)O)c1C +557974,CCn1ncc(C(=O)O)c1C,155.0815,[M+H]+,60.0,test,CCn1ncc(C(=O)O)c1C +557975,CCn1ncc(C(=O)O)c1C,155.0815,[M+H]+,30.0,test,CCn1ncc(C(=O)O)c1C +557976,CCn1ncc(C(=O)O)c1C,155.0815,[M+H]+,20.0,test,CCn1ncc(C(=O)O)c1C +557977,CCn1ncc(C(=O)O)c1C,155.0815,[M+H]+,60.0,test,CCn1ncc(C(=O)O)c1C +557978,CCn1ncc(C(=O)O)c1C,155.0815,[M+H]+,30.0,test,CCn1ncc(C(=O)O)c1C +557979,CCn1ncc(C(=O)O)c1C,155.0815,[M+H]+,20.0,test,CCn1ncc(C(=O)O)c1C +557980,Cc1nn(C)c(C)c1C(=O)O,155.0815,[M+H]+,20.0,test,Cc1nn(C)c(C)c1C(=O)O +557981,Cc1nn(C)c(C)c1C(=O)O,155.0815,[M+H]+,20.0,test,Cc1nn(C)c(C)c1C(=O)O +557982,Cc1nn(C)c(C)c1C(=O)O,155.0815,[M+H]+,45.0,test,Cc1nn(C)c(C)c1C(=O)O +557983,Cc1nn(C)c(C)c1C(=O)O,155.0815,[M+H]+,60.0,test,Cc1nn(C)c(C)c1C(=O)O +557984,Cc1nn(C)c(C)c1C(=O)O,155.0815,[M+H]+,20.0,test,Cc1nn(C)c(C)c1C(=O)O +557985,CC1=NNC(=O)C1CCC(=O)O,169.06187,[M-H]-,20.0,test,CC1=NNC(=O)C1CCC(=O)O +557986,CC1=NNC(=O)C1CCC(=O)O,169.06187,[M-H]-,20.0,test,CC1=NNC(=O)C1CCC(=O)O +557987,CC1=NNC(=O)C1CCC(=O)O,169.06187,[M-H]-,60.0,test,CC1=NNC(=O)C1CCC(=O)O +557988,CC1=NNC(=O)C1CCC(=O)O,169.06187,[M-H]-,30.0,test,CC1=NNC(=O)C1CCC(=O)O +557989,CC1=NNC(=O)C1CCC(=O)O,169.06187,[M-H]-,20.0,test,CC1=NNC(=O)C1CCC(=O)O +557990,CC1=NN(C)C(=O)C1CC(=O)O,169.06187,[M-H]-,20.0,test,CC1=NN(C)C(=O)C1CC(=O)O +557991,CC1=NN(C)C(=O)C1CC(=O)O,169.06187,[M-H]-,20.0,test,CC1=NN(C)C(=O)C1CC(=O)O +557992,CC1=NN(C)C(=O)C1CC(=O)O,169.06187,[M-H]-,60.0,test,CC1=NN(C)C(=O)C1CC(=O)O +557993,CC1=NN(C)C(=O)C1CC(=O)O,169.06187,[M-H]-,30.0,test,CC1=NN(C)C(=O)C1CC(=O)O +557994,CC1=NN(C)C(=O)C1CC(=O)O,169.06187,[M-H]-,20.0,test,CC1=NN(C)C(=O)C1CC(=O)O +557995,CC1=NN(C)C(=O)C1CC(=O)O,169.06187,[M-H]-,60.0,test,CC1=NN(C)C(=O)C1CC(=O)O +557996,CC1=NN(C)C(=O)C1CC(=O)O,169.06187,[M-H]-,30.0,test,CC1=NN(C)C(=O)C1CC(=O)O +557997,CC1=NN(C)C(=O)C1CC(=O)O,169.06187,[M-H]-,20.0,test,CC1=NN(C)C(=O)C1CC(=O)O +557998,Cn1cc(CC(O)C(=O)O)cn1,169.06187,[M-H]-,20.0,test,Cn1cc(CC(O)C(=O)O)cn1 +557999,Cn1cc(CC(O)C(=O)O)cn1,169.06187,[M-H]-,20.0,test,Cn1cc(CC(O)C(=O)O)cn1 +558000,Cn1cc(CC(O)C(=O)O)cn1,169.06187,[M-H]-,60.0,test,Cn1cc(CC(O)C(=O)O)cn1 +558001,Cn1cc(CC(O)C(=O)O)cn1,169.06187,[M-H]-,30.0,test,Cn1cc(CC(O)C(=O)O)cn1 +558002,Cn1cc(CC(O)C(=O)O)cn1,169.06187,[M-H]-,20.0,test,Cn1cc(CC(O)C(=O)O)cn1 +558003,COC(C(=O)O)c1cn(C)nc1,171.07642,[M+H]+,20.0,test,COC(C(=O)O)c1cnn(C)c1 +558004,COC(C(=O)O)c1cn(C)nc1,171.07642,[M+H]+,20.0,test,COC(C(=O)O)c1cnn(C)c1 +558005,COC(C(=O)O)c1cn(C)nc1,171.07642,[M+H]+,60.0,test,COC(C(=O)O)c1cnn(C)c1 +558006,COC(C(=O)O)c1cn(C)nc1,171.07642,[M+H]+,30.0,test,COC(C(=O)O)c1cnn(C)c1 +558007,COC(C(=O)O)c1cn(C)nc1,171.07642,[M+H]+,20.0,test,COC(C(=O)O)c1cnn(C)c1 +558008,COC(C(=O)O)c1cn(C)nc1,171.07642,[M+H]+,60.0,test,COC(C(=O)O)c1cnn(C)c1 +558009,COC(C(=O)O)c1cn(C)nc1,171.07642,[M+H]+,30.0,test,COC(C(=O)O)c1cnn(C)c1 +558010,COC(C(=O)O)c1cn(C)nc1,171.07642,[M+H]+,20.0,test,COC(C(=O)O)c1cnn(C)c1 +558011,CC1=NNC(=O)C1CCC(=O)O,153.06586,[M+H-H2O]+,20.0,test,CC1=NNC(=O)C1CCC(=O)O +558012,CC1=NNC(=O)C1CCC(=O)O,153.06586,[M+H-H2O]+,20.0,test,CC1=NNC(=O)C1CCC(=O)O +558013,CC1=NNC(=O)C1CCC(=O)O,153.06586,[M+H-H2O]+,60.0,test,CC1=NNC(=O)C1CCC(=O)O +558014,CC1=NNC(=O)C1CCC(=O)O,153.06586,[M+H-H2O]+,30.0,test,CC1=NNC(=O)C1CCC(=O)O +558015,CC1=NNC(=O)C1CCC(=O)O,153.06586,[M+H-H2O]+,20.0,test,CC1=NNC(=O)C1CCC(=O)O +558016,CC1=NNC(=O)C1CCC(=O)O,171.07642,[M+H]+,20.0,test,CC1=NNC(=O)C1CCC(=O)O +558017,CC1=NNC(=O)C1CCC(=O)O,171.07642,[M+H]+,20.0,test,CC1=NNC(=O)C1CCC(=O)O +558018,CC1=NNC(=O)C1CCC(=O)O,171.07642,[M+H]+,60.0,test,CC1=NNC(=O)C1CCC(=O)O +558019,CC1=NNC(=O)C1CCC(=O)O,171.07642,[M+H]+,30.0,test,CC1=NNC(=O)C1CCC(=O)O +558020,CC1=NNC(=O)C1CCC(=O)O,171.07642,[M+H]+,20.0,test,CC1=NNC(=O)C1CCC(=O)O +558021,CC1=NNC(=O)C1CCC(=O)O,171.07642,[M+H]+,60.0,test,CC1=NNC(=O)C1CCC(=O)O +558022,CC1=NNC(=O)C1CCC(=O)O,171.07642,[M+H]+,30.0,test,CC1=NNC(=O)C1CCC(=O)O +558023,CC1=NNC(=O)C1CCC(=O)O,171.07642,[M+H]+,20.0,test,CC1=NNC(=O)C1CCC(=O)O +558024,COc1c(C(=O)O)c(C)nn1C,171.07642,[M+H]+,20.0,test,COc1c(C(=O)O)c(C)nn1C +558025,COc1c(C(=O)O)c(C)nn1C,171.07642,[M+H]+,20.0,test,COc1c(C(=O)O)c(C)nn1C +558026,COc1c(C(=O)O)c(C)nn1C,171.07642,[M+H]+,60.0,test,COc1c(C(=O)O)c(C)nn1C +558027,COc1c(C(=O)O)c(C)nn1C,171.07642,[M+H]+,30.0,test,COc1c(C(=O)O)c(C)nn1C +558028,COc1c(C(=O)O)c(C)nn1C,171.07642,[M+H]+,20.0,test,COc1c(C(=O)O)c(C)nn1C +558029,COc1c(C(=O)O)c(C)nn1C,171.07642,[M+H]+,60.0,test,COc1c(C(=O)O)c(C)nn1C +558030,COc1c(C(=O)O)c(C)nn1C,171.07642,[M+H]+,30.0,test,COc1c(C(=O)O)c(C)nn1C +558031,COc1c(C(=O)O)c(C)nn1C,171.07642,[M+H]+,20.0,test,COc1c(C(=O)O)c(C)nn1C +558032,Cn1cc(CC(O)C(=O)O)cn1,171.07642,[M+H]+,20.0,test,Cn1cc(CC(O)C(=O)O)cn1 +558033,Cn1cc(CC(O)C(=O)O)cn1,171.07642,[M+H]+,20.0,test,Cn1cc(CC(O)C(=O)O)cn1 +558034,Cn1cc(CC(O)C(=O)O)cn1,171.07642,[M+H]+,60.0,test,Cn1cc(CC(O)C(=O)O)cn1 +558035,Cn1cc(CC(O)C(=O)O)cn1,171.07642,[M+H]+,30.0,test,Cn1cc(CC(O)C(=O)O)cn1 +558036,Cn1cc(CC(O)C(=O)O)cn1,171.07642,[M+H]+,20.0,test,Cn1cc(CC(O)C(=O)O)cn1 +558037,Cn1cc(CC(O)C(=O)O)cn1,171.07642,[M+H]+,60.0,test,Cn1cc(CC(O)C(=O)O)cn1 +558038,Cn1cc(CC(O)C(=O)O)cn1,171.07642,[M+H]+,30.0,test,Cn1cc(CC(O)C(=O)O)cn1 +558039,Cn1cc(CC(O)C(=O)O)cn1,171.07642,[M+H]+,20.0,test,Cn1cc(CC(O)C(=O)O)cn1 +558040,COCc1nn(C)cc1C(=O)O,171.07642,[M+H]+,20.0,test,COCc1nn(C)cc1C(=O)O +558041,COCc1nn(C)cc1C(=O)O,171.07642,[M+H]+,20.0,test,COCc1nn(C)cc1C(=O)O +558042,COCc1nn(C)cc1C(=O)O,171.07642,[M+H]+,60.0,test,COCc1nn(C)cc1C(=O)O +558043,COCc1nn(C)cc1C(=O)O,171.07642,[M+H]+,30.0,test,COCc1nn(C)cc1C(=O)O +558044,COCc1nn(C)cc1C(=O)O,171.07642,[M+H]+,20.0,test,COCc1nn(C)cc1C(=O)O +558045,COCc1nn(C)cc1C(=O)O,171.07642,[M+H]+,60.0,test,COCc1nn(C)cc1C(=O)O +558046,COCc1nn(C)cc1C(=O)O,171.07642,[M+H]+,30.0,test,COCc1nn(C)cc1C(=O)O +558047,COCc1nn(C)cc1C(=O)O,171.07642,[M+H]+,20.0,test,COCc1nn(C)cc1C(=O)O +558048,CC1=NN(C)C(=O)C1CC(=O)O,153.06586,[M+H-H2O]+,15.0,test,CC1=NN(C)C(=O)C1CC(=O)O +558049,CC1=NN(C)C(=O)C1CC(=O)O,153.06586,[M+H-H2O]+,15.0,test,CC1=NN(C)C(=O)C1CC(=O)O +558050,CC1=NN(C)C(=O)C1CC(=O)O,153.06586,[M+H-H2O]+,20.0,test,CC1=NN(C)C(=O)C1CC(=O)O +558051,CC1=NN(C)C(=O)C1CC(=O)O,153.06586,[M+H-H2O]+,60.0,test,CC1=NN(C)C(=O)C1CC(=O)O +558052,CC1=NN(C)C(=O)C1CC(=O)O,153.06586,[M+H-H2O]+,15.0,test,CC1=NN(C)C(=O)C1CC(=O)O +558053,CC1=NN(C)C(=O)C1CC(=O)O,171.07642,[M+H]+,20.0,test,CC1=NN(C)C(=O)C1CC(=O)O +558054,CC1=NN(C)C(=O)C1CC(=O)O,171.07642,[M+H]+,20.0,test,CC1=NN(C)C(=O)C1CC(=O)O +558055,CC1=NN(C)C(=O)C1CC(=O)O,171.07642,[M+H]+,60.0,test,CC1=NN(C)C(=O)C1CC(=O)O +558056,CC1=NN(C)C(=O)C1CC(=O)O,171.07642,[M+H]+,30.0,test,CC1=NN(C)C(=O)C1CC(=O)O +558057,CC1=NN(C)C(=O)C1CC(=O)O,171.07642,[M+H]+,20.0,test,CC1=NN(C)C(=O)C1CC(=O)O +558058,CC1=NN(C)C(=O)C1CC(=O)O,171.07642,[M+H]+,60.0,test,CC1=NN(C)C(=O)C1CC(=O)O +558059,CC1=NN(C)C(=O)C1CC(=O)O,171.07642,[M+H]+,30.0,test,CC1=NN(C)C(=O)C1CC(=O)O +558060,CC1=NN(C)C(=O)C1CC(=O)O,171.07642,[M+H]+,20.0,test,CC1=NN(C)C(=O)C1CC(=O)O +558061,Cc1nn(CCO)cc1C(=O)O,171.07642,[M+H]+,20.0,test,Cc1nn(CCO)cc1C(=O)O +558062,Cc1nn(CCO)cc1C(=O)O,171.07642,[M+H]+,20.0,test,Cc1nn(CCO)cc1C(=O)O +558063,Cc1nn(CCO)cc1C(=O)O,171.07642,[M+H]+,30.0,test,Cc1nn(CCO)cc1C(=O)O +558064,Cc1nn(CCO)cc1C(=O)O,171.07642,[M+H]+,60.0,test,Cc1nn(CCO)cc1C(=O)O +558065,Cc1nn(CCO)cc1C(=O)O,171.07642,[M+H]+,15.0,test,Cc1nn(CCO)cc1C(=O)O +558066,Cc1nn(CCO)cc1C(=O)O,171.07642,[M+H]+,20.0,test,Cc1nn(CCO)cc1C(=O)O +558067,Cc1nn(CCO)cc1C(=O)O,171.07642,[M+H]+,60.0,test,Cc1nn(CCO)cc1C(=O)O +558068,Cc1nn(CCO)cc1C(=O)O,171.07642,[M+H]+,20.0,test,Cc1nn(CCO)cc1C(=O)O +558069,Cc1c(C(=O)O)cnn1CCO,171.07642,[M+H]+,20.0,test,Cc1c(C(=O)O)cnn1CCO +558070,Cc1c(C(=O)O)cnn1CCO,171.07642,[M+H]+,20.0,test,Cc1c(C(=O)O)cnn1CCO +558071,Cc1c(C(=O)O)cnn1CCO,171.07642,[M+H]+,60.0,test,Cc1c(C(=O)O)cnn1CCO +558072,Cc1c(C(=O)O)cnn1CCO,171.07642,[M+H]+,30.0,test,Cc1c(C(=O)O)cnn1CCO +558073,Cc1c(C(=O)O)cnn1CCO,171.07642,[M+H]+,20.0,test,Cc1c(C(=O)O)cnn1CCO +558074,NC(N)=NS(=O)(=O)c1ccc(N)cc1,213.04517,[M-H]-,20.0,test,NC(N)=NS(=O)(=O)c1ccc(N)cc1 +558075,NC(N)=NS(=O)(=O)c1ccc(N)cc1,213.04517,[M-H]-,20.0,test,NC(N)=NS(=O)(=O)c1ccc(N)cc1 +558076,NC(N)=NS(=O)(=O)c1ccc(N)cc1,213.04517,[M-H]-,60.0,test,NC(N)=NS(=O)(=O)c1ccc(N)cc1 +558077,NC(N)=NS(=O)(=O)c1ccc(N)cc1,213.04517,[M-H]-,30.0,test,NC(N)=NS(=O)(=O)c1ccc(N)cc1 +558078,NC(N)=NS(=O)(=O)c1ccc(N)cc1,213.04517,[M-H]-,20.0,test,NC(N)=NS(=O)(=O)c1ccc(N)cc1 +558079,NC(N)=NS(=O)(=O)c1ccc(N)cc1,259.05065,[M+FA]-,20.0,test,NC(N)=NS(=O)(=O)c1ccc(N)cc1 +558080,NC(N)=NS(=O)(=O)c1ccc(N)cc1,259.05065,[M+FA]-,20.0,test,NC(N)=NS(=O)(=O)c1ccc(N)cc1 +558081,NC(N)=NS(=O)(=O)c1ccc(N)cc1,259.05065,[M+FA]-,60.0,test,NC(N)=NS(=O)(=O)c1ccc(N)cc1 +558082,NC(N)=NS(=O)(=O)c1ccc(N)cc1,259.05065,[M+FA]-,15.0,test,NC(N)=NS(=O)(=O)c1ccc(N)cc1 +558083,NC(N)=NS(=O)(=O)c1ccc(N)cc1,259.05065,[M+FA]-,20.0,test,NC(N)=NS(=O)(=O)c1ccc(N)cc1 +558084,NC(N)=NS(=O)(=O)c1ccc(N)cc1,215.05972,[M+H]+,20.0,test,NC(N)=NS(=O)(=O)c1ccc(N)cc1 +558085,NC(N)=NS(=O)(=O)c1ccc(N)cc1,215.05972,[M+H]+,20.0,test,NC(N)=NS(=O)(=O)c1ccc(N)cc1 +558086,NC(N)=NS(=O)(=O)c1ccc(N)cc1,215.05972,[M+H]+,60.0,test,NC(N)=NS(=O)(=O)c1ccc(N)cc1 +558087,NC(N)=NS(=O)(=O)c1ccc(N)cc1,215.05972,[M+H]+,30.0,test,NC(N)=NS(=O)(=O)c1ccc(N)cc1 +558088,NC(N)=NS(=O)(=O)c1ccc(N)cc1,215.05972,[M+H]+,20.0,test,NC(N)=NS(=O)(=O)c1ccc(N)cc1 +558089,NC(N)=NS(=O)(=O)c1ccc(N)cc1,213.04517,[M-H]-,20.0,test,NC(N)=NS(=O)(=O)c1ccc(N)cc1 +558090,NC(N)=NS(=O)(=O)c1ccc(N)cc1,213.04517,[M-H]-,20.0,test,NC(N)=NS(=O)(=O)c1ccc(N)cc1 +558091,NC(N)=NS(=O)(=O)c1ccc(N)cc1,213.04517,[M-H]-,60.0,test,NC(N)=NS(=O)(=O)c1ccc(N)cc1 +558092,NC(N)=NS(=O)(=O)c1ccc(N)cc1,213.04517,[M-H]-,30.0,test,NC(N)=NS(=O)(=O)c1ccc(N)cc1 +558093,NC(N)=NS(=O)(=O)c1ccc(N)cc1,213.04517,[M-H]-,20.0,test,NC(N)=NS(=O)(=O)c1ccc(N)cc1 +558094,NC(N)=NS(=O)(=O)c1ccc(N)cc1,259.05065,[M+FA]-,20.0,test,NC(N)=NS(=O)(=O)c1ccc(N)cc1 +558095,NC(N)=NS(=O)(=O)c1ccc(N)cc1,259.05065,[M+FA]-,20.0,test,NC(N)=NS(=O)(=O)c1ccc(N)cc1 +558096,NC(N)=NS(=O)(=O)c1ccc(N)cc1,259.05065,[M+FA]-,60.0,test,NC(N)=NS(=O)(=O)c1ccc(N)cc1 +558097,NC(N)=NS(=O)(=O)c1ccc(N)cc1,259.05065,[M+FA]-,15.0,test,NC(N)=NS(=O)(=O)c1ccc(N)cc1 +558098,NC(N)=NS(=O)(=O)c1ccc(N)cc1,259.05065,[M+FA]-,20.0,test,NC(N)=NS(=O)(=O)c1ccc(N)cc1 +558099,NC(N)=NS(=O)(=O)c1ccc(N)cc1,215.05972,[M+H]+,20.0,test,NC(N)=NS(=O)(=O)c1ccc(N)cc1 +558100,NC(N)=NS(=O)(=O)c1ccc(N)cc1,215.05972,[M+H]+,20.0,test,NC(N)=NS(=O)(=O)c1ccc(N)cc1 +558101,NC(N)=NS(=O)(=O)c1ccc(N)cc1,215.05972,[M+H]+,60.0,test,NC(N)=NS(=O)(=O)c1ccc(N)cc1 +558102,NC(N)=NS(=O)(=O)c1ccc(N)cc1,215.05972,[M+H]+,30.0,test,NC(N)=NS(=O)(=O)c1ccc(N)cc1 +558103,NC(N)=NS(=O)(=O)c1ccc(N)cc1,215.05972,[M+H]+,20.0,test,NC(N)=NS(=O)(=O)c1ccc(N)cc1 +558104,NC(N)=NS(=O)(=O)c1ccc(N)cc1,215.05972,[M+H]+,60.0,test,NC(N)=NS(=O)(=O)c1ccc(N)cc1 +558105,NC(N)=NS(=O)(=O)c1ccc(N)cc1,215.05972,[M+H]+,30.0,test,NC(N)=NS(=O)(=O)c1ccc(N)cc1 +558106,NC(N)=NS(=O)(=O)c1ccc(N)cc1,215.05972,[M+H]+,20.0,test,NC(N)=NS(=O)(=O)c1ccc(N)cc1 +558107,NCC(=O)N[C@@H](CCC(N)=O)C(=O)O,202.08333,[M-H]-,20.0,test,NCC(=O)N[C@@H](CCC(N)=O)C(=O)O +558108,NCC(=O)N[C@@H](CCC(N)=O)C(=O)O,202.08333,[M-H]-,20.0,test,NCC(=O)N[C@@H](CCC(N)=O)C(=O)O +558109,NCC(=O)N[C@@H](CCC(N)=O)C(=O)O,202.08333,[M-H]-,60.0,test,NCC(=O)N[C@@H](CCC(N)=O)C(=O)O +558110,NCC(=O)N[C@@H](CCC(N)=O)C(=O)O,202.08333,[M-H]-,30.0,test,NCC(=O)N[C@@H](CCC(N)=O)C(=O)O +558111,NCC(=O)N[C@@H](CCC(N)=O)C(=O)O,202.08333,[M-H]-,20.0,test,NCC(=O)N[C@@H](CCC(N)=O)C(=O)O +558112,NCC(=O)N[C@@H](CCC(N)=O)C(=O)O,204.09788,[M+H]+,20.0,test,NCC(=O)N[C@@H](CCC(N)=O)C(=O)O +558113,NCC(=O)N[C@@H](CCC(N)=O)C(=O)O,204.09788,[M+H]+,20.0,test,NCC(=O)N[C@@H](CCC(N)=O)C(=O)O +558114,NCC(=O)N[C@@H](CCC(N)=O)C(=O)O,204.09788,[M+H]+,60.0,test,NCC(=O)N[C@@H](CCC(N)=O)C(=O)O +558115,NCC(=O)N[C@@H](CCC(N)=O)C(=O)O,204.09788,[M+H]+,15.0,test,NCC(=O)N[C@@H](CCC(N)=O)C(=O)O +558116,NCC(=O)N[C@@H](CCC(N)=O)C(=O)O,204.09788,[M+H]+,20.0,test,NCC(=O)N[C@@H](CCC(N)=O)C(=O)O +558117,OC1C[C@H]2CC[C@@H](C1)N2,128.10699,[M+H]+,20.0,test,OC1C[C@H]2CC[C@@H](C1)N2 +558118,OC1C[C@H]2CC[C@@H](C1)N2,128.10699,[M+H]+,20.0,test,OC1C[C@H]2CC[C@@H](C1)N2 +558119,OC1C[C@H]2CC[C@@H](C1)N2,128.10699,[M+H]+,60.0,test,OC1C[C@H]2CC[C@@H](C1)N2 +558120,OC1C[C@H]2CC[C@@H](C1)N2,128.10699,[M+H]+,20.0,test,OC1C[C@H]2CC[C@@H](C1)N2 +558121,OC1C[C@H]2CC[C@@H](C1)N2,128.10699,[M+H]+,60.0,test,OC1C[C@H]2CC[C@@H](C1)N2 +558122,CN(CC(=O)O)C1CCS(=O)(=O)C1,206.04925,[M-H]-,20.0,test,CN(CC(=O)O)C1CCS(=O)(=O)C1 +558123,CN(CC(=O)O)C1CCS(=O)(=O)C1,206.04925,[M-H]-,20.0,test,CN(CC(=O)O)C1CCS(=O)(=O)C1 +558124,CN(CC(=O)O)C1CCS(=O)(=O)C1,206.04925,[M-H]-,60.0,test,CN(CC(=O)O)C1CCS(=O)(=O)C1 +558125,CN(CC(=O)O)C1CCS(=O)(=O)C1,206.04925,[M-H]-,15.0,test,CN(CC(=O)O)C1CCS(=O)(=O)C1 +558126,CN(CC(=O)O)C1CCS(=O)(=O)C1,206.04925,[M-H]-,20.0,test,CN(CC(=O)O)C1CCS(=O)(=O)C1 +558127,CS(=O)(=O)N1CCCCC1C(=O)O,206.04925,[M-H]-,20.0,test,CS(=O)(=O)N1CCCCC1C(=O)O +558128,CS(=O)(=O)N1CCCCC1C(=O)O,206.04925,[M-H]-,20.0,test,CS(=O)(=O)N1CCCCC1C(=O)O +558129,CS(=O)(=O)N1CCCCC1C(=O)O,206.04925,[M-H]-,60.0,test,CS(=O)(=O)N1CCCCC1C(=O)O +558130,CS(=O)(=O)N1CCCCC1C(=O)O,206.04925,[M-H]-,30.0,test,CS(=O)(=O)N1CCCCC1C(=O)O +558131,CS(=O)(=O)N1CCCCC1C(=O)O,206.04925,[M-H]-,20.0,test,CS(=O)(=O)N1CCCCC1C(=O)O +558132,CS(=O)(=O)N1CCCCC1C(=O)O,206.04925,[M-H]-,60.0,test,CS(=O)(=O)N1CCCCC1C(=O)O +558133,CS(=O)(=O)N1CCCCC1C(=O)O,206.04925,[M-H]-,30.0,test,CS(=O)(=O)N1CCCCC1C(=O)O +558134,CS(=O)(=O)N1CCCCC1C(=O)O,206.04925,[M-H]-,20.0,test,CS(=O)(=O)N1CCCCC1C(=O)O +558135,CN1CCS(=O)(=O)CC1CC(=O)O,206.04925,[M-H]-,20.0,test,CN1CCS(=O)(=O)CC1CC(=O)O +558136,CN1CCS(=O)(=O)CC1CC(=O)O,206.04925,[M-H]-,20.0,test,CN1CCS(=O)(=O)CC1CC(=O)O +558137,CN1CCS(=O)(=O)CC1CC(=O)O,206.04925,[M-H]-,60.0,test,CN1CCS(=O)(=O)CC1CC(=O)O +558138,CN1CCS(=O)(=O)CC1CC(=O)O,206.04925,[M-H]-,15.0,test,CN1CCS(=O)(=O)CC1CC(=O)O +558139,CN1CCS(=O)(=O)CC1CC(=O)O,206.04925,[M-H]-,20.0,test,CN1CCS(=O)(=O)CC1CC(=O)O +558140,CS(=O)(=O)N1CCC(C(=O)O)CC1,206.04925,[M-H]-,20.0,test,CS(=O)(=O)N1CCC(C(=O)O)CC1 +558141,CS(=O)(=O)N1CCC(C(=O)O)CC1,206.04925,[M-H]-,20.0,test,CS(=O)(=O)N1CCC(C(=O)O)CC1 +558142,CS(=O)(=O)N1CCC(C(=O)O)CC1,206.04925,[M-H]-,60.0,test,CS(=O)(=O)N1CCC(C(=O)O)CC1 +558143,CS(=O)(=O)N1CCC(C(=O)O)CC1,206.04925,[M-H]-,30.0,test,CS(=O)(=O)N1CCC(C(=O)O)CC1 +558144,CS(=O)(=O)N1CCC(C(=O)O)CC1,206.04925,[M-H]-,20.0,test,CS(=O)(=O)N1CCC(C(=O)O)CC1 +558145,CS(=O)(=O)N1CCC(C(=O)O)CC1,206.04925,[M-H]-,60.0,test,CS(=O)(=O)N1CCC(C(=O)O)CC1 +558146,CS(=O)(=O)N1CCC(C(=O)O)CC1,206.04925,[M-H]-,30.0,test,CS(=O)(=O)N1CCC(C(=O)O)CC1 +558147,CS(=O)(=O)N1CCC(C(=O)O)CC1,206.04925,[M-H]-,20.0,test,CS(=O)(=O)N1CCC(C(=O)O)CC1 +558148,CCS(=O)(=O)N1CCCC1C(=O)O,206.04925,[M-H]-,20.0,test,CCS(=O)(=O)N1CCCC1C(=O)O +558149,CCS(=O)(=O)N1CCCC1C(=O)O,206.04925,[M-H]-,20.0,test,CCS(=O)(=O)N1CCCC1C(=O)O +558150,CCS(=O)(=O)N1CCCC1C(=O)O,206.04925,[M-H]-,60.0,test,CCS(=O)(=O)N1CCCC1C(=O)O +558151,CCS(=O)(=O)N1CCCC1C(=O)O,206.04925,[M-H]-,30.0,test,CCS(=O)(=O)N1CCCC1C(=O)O +558152,CCS(=O)(=O)N1CCCC1C(=O)O,206.04925,[M-H]-,20.0,test,CCS(=O)(=O)N1CCCC1C(=O)O +558153,CS(=O)(=O)N1CCCCC1C(=O)O,230.04575,[M+Na]+,20.0,test,CS(=O)(=O)N1CCCCC1C(=O)O +558154,CS(=O)(=O)N1CCCCC1C(=O)O,230.04575,[M+Na]+,20.0,test,CS(=O)(=O)N1CCCCC1C(=O)O +558155,CS(=O)(=O)N1CCCCC1C(=O)O,230.04575,[M+Na]+,60.0,test,CS(=O)(=O)N1CCCCC1C(=O)O +558156,CS(=O)(=O)N1CCCCC1C(=O)O,230.04575,[M+Na]+,30.0,test,CS(=O)(=O)N1CCCCC1C(=O)O +558157,CS(=O)(=O)N1CCCCC1C(=O)O,230.04575,[M+Na]+,20.0,test,CS(=O)(=O)N1CCCCC1C(=O)O +558158,CN1CCS(=O)(=O)CC1CC(=O)O,208.06381,[M+H]+,20.0,test,CN1CCS(=O)(=O)CC1CC(=O)O +558159,CN1CCS(=O)(=O)CC1CC(=O)O,208.06381,[M+H]+,20.0,test,CN1CCS(=O)(=O)CC1CC(=O)O +558160,CN1CCS(=O)(=O)CC1CC(=O)O,208.06381,[M+H]+,60.0,test,CN1CCS(=O)(=O)CC1CC(=O)O +558161,CN1CCS(=O)(=O)CC1CC(=O)O,208.06381,[M+H]+,30.0,test,CN1CCS(=O)(=O)CC1CC(=O)O +558162,CN1CCS(=O)(=O)CC1CC(=O)O,208.06381,[M+H]+,20.0,test,CN1CCS(=O)(=O)CC1CC(=O)O +558163,CN1CCS(=O)(=O)CC1CC(=O)O,208.06381,[M+H]+,60.0,test,CN1CCS(=O)(=O)CC1CC(=O)O +558164,CN1CCS(=O)(=O)CC1CC(=O)O,208.06381,[M+H]+,30.0,test,CN1CCS(=O)(=O)CC1CC(=O)O +558165,CN1CCS(=O)(=O)CC1CC(=O)O,208.06381,[M+H]+,20.0,test,CN1CCS(=O)(=O)CC1CC(=O)O +558166,CN(CC(=O)O)C1CCS(=O)(=O)C1,208.06381,[M+H]+,20.0,test,CN(CC(=O)O)C1CCS(=O)(=O)C1 +558167,CN(CC(=O)O)C1CCS(=O)(=O)C1,208.06381,[M+H]+,20.0,test,CN(CC(=O)O)C1CCS(=O)(=O)C1 +558168,CN(CC(=O)O)C1CCS(=O)(=O)C1,208.06381,[M+H]+,60.0,test,CN(CC(=O)O)C1CCS(=O)(=O)C1 +558169,CN(CC(=O)O)C1CCS(=O)(=O)C1,208.06381,[M+H]+,30.0,test,CN(CC(=O)O)C1CCS(=O)(=O)C1 +558170,CN(CC(=O)O)C1CCS(=O)(=O)C1,208.06381,[M+H]+,20.0,test,CN(CC(=O)O)C1CCS(=O)(=O)C1 +558171,CN(CC(=O)O)C1CCS(=O)(=O)C1,208.06381,[M+H]+,60.0,test,CN(CC(=O)O)C1CCS(=O)(=O)C1 +558172,CN(CC(=O)O)C1CCS(=O)(=O)C1,208.06381,[M+H]+,30.0,test,CN(CC(=O)O)C1CCS(=O)(=O)C1 +558173,CN(CC(=O)O)C1CCS(=O)(=O)C1,208.06381,[M+H]+,20.0,test,CN(CC(=O)O)C1CCS(=O)(=O)C1 +558174,CC(C[N+](C)(C)C)OC(N)=O,161.12845,[M]+,20.0,test,CC(C[N+](C)(C)C)OC(N)=O +558175,CC(C[N+](C)(C)C)OC(N)=O,161.12845,[M]+,20.0,test,CC(C[N+](C)(C)C)OC(N)=O +558176,CC(C[N+](C)(C)C)OC(N)=O,161.12845,[M]+,60.0,test,CC(C[N+](C)(C)C)OC(N)=O +558177,CC(C[N+](C)(C)C)OC(N)=O,161.12845,[M]+,30.0,test,CC(C[N+](C)(C)C)OC(N)=O +558178,CC(C[N+](C)(C)C)OC(N)=O,161.12845,[M]+,20.0,test,CC(C[N+](C)(C)C)OC(N)=O +558179,CC(C[N+](C)(C)C)OC(N)=O,161.12845,[M]+,20.0,test,CC(C[N+](C)(C)C)OC(N)=O +558180,CC(C[N+](C)(C)C)OC(N)=O,161.12845,[M]+,20.0,test,CC(C[N+](C)(C)C)OC(N)=O +558181,CC(C[N+](C)(C)C)OC(N)=O,161.12845,[M]+,60.0,test,CC(C[N+](C)(C)C)OC(N)=O +558182,CC(C[N+](C)(C)C)OC(N)=O,161.12845,[M]+,30.0,test,CC(C[N+](C)(C)C)OC(N)=O +558183,CC(C[N+](C)(C)C)OC(N)=O,161.12845,[M]+,20.0,test,CC(C[N+](C)(C)C)OC(N)=O +558184,O=C(O)c1cc(O)c(Br)cc1,214.93493,[M-H]-,20.0,test,O=C(O)c1ccc(Br)c(O)c1 +558185,O=C(O)c1cc(O)c(Br)cc1,214.93493,[M-H]-,20.0,test,O=C(O)c1ccc(Br)c(O)c1 +558186,O=C(O)c1cc(O)c(Br)cc1,214.93493,[M-H]-,60.0,test,O=C(O)c1ccc(Br)c(O)c1 +558187,O=C(O)c1cc(O)c(Br)cc1,214.93493,[M-H]-,30.0,test,O=C(O)c1ccc(Br)c(O)c1 +558188,O=C(O)c1cc(O)c(Br)cc1,214.93493,[M-H]-,20.0,test,O=C(O)c1ccc(Br)c(O)c1 +558189,COc1c(F)c(C(=O)O)ncc1,172.04045,[M+H]+,20.0,test,COc1ccnc(C(=O)O)c1F +558190,COc1c(F)c(C(=O)O)ncc1,172.04045,[M+H]+,20.0,test,COc1ccnc(C(=O)O)c1F +558191,COc1c(F)c(C(=O)O)ncc1,172.04045,[M+H]+,30.0,test,COc1ccnc(C(=O)O)c1F +558192,COc1c(F)c(C(=O)O)ncc1,172.04045,[M+H]+,60.0,test,COc1ccnc(C(=O)O)c1F +558193,COc1c(F)c(C(=O)O)ncc1,172.04045,[M+H]+,20.0,test,COc1ccnc(C(=O)O)c1F +558194,COc1c(F)c(C(=O)O)ncc1,172.04045,[M+H]+,45.0,test,COc1ccnc(C(=O)O)c1F +558195,COc1c(F)c(C(=O)O)ncc1,172.04045,[M+H]+,60.0,test,COc1ccnc(C(=O)O)c1F +558196,COc1c(F)c(C(=O)O)ncc1,172.04045,[M+H]+,20.0,test,COc1ccnc(C(=O)O)c1F +558197,Nc1ccc([N+](=O)[O-])cc1C(=O)O,181.02548,[M-H]-,20.0,test,Nc1ccc([N+](=O)[O-])cc1C(=O)O +558198,Nc1ccc([N+](=O)[O-])cc1C(=O)O,181.02548,[M-H]-,20.0,test,Nc1ccc([N+](=O)[O-])cc1C(=O)O +558199,Nc1ccc([N+](=O)[O-])cc1C(=O)O,181.02548,[M-H]-,60.0,test,Nc1ccc([N+](=O)[O-])cc1C(=O)O +558200,Nc1ccc([N+](=O)[O-])cc1C(=O)O,181.02548,[M-H]-,30.0,test,Nc1ccc([N+](=O)[O-])cc1C(=O)O +558201,Nc1ccc([N+](=O)[O-])cc1C(=O)O,181.02548,[M-H]-,20.0,test,Nc1ccc([N+](=O)[O-])cc1C(=O)O +558202,Nc1nc(C2CC2)c(C(=O)O)s1,185.03792,[M+H]+,20.0,test,Nc1nc(C2CC2)c(C(=O)O)s1 +558203,Nc1nc(C2CC2)c(C(=O)O)s1,185.03792,[M+H]+,20.0,test,Nc1nc(C2CC2)c(C(=O)O)s1 +558204,Nc1nc(C2CC2)c(C(=O)O)s1,185.03792,[M+H]+,60.0,test,Nc1nc(C2CC2)c(C(=O)O)s1 +558205,Nc1nc(C2CC2)c(C(=O)O)s1,185.03792,[M+H]+,20.0,test,Nc1nc(C2CC2)c(C(=O)O)s1 +558206,Nc1nc(C2CC2)c(C(=O)O)s1,185.03792,[M+H]+,45.0,test,Nc1nc(C2CC2)c(C(=O)O)s1 +558207,O=C(O)c1csc(NC2CC2)n1,185.03792,[M+H]+,20.0,test,O=C(O)c1csc(NC2CC2)n1 +558208,O=C(O)c1csc(NC2CC2)n1,185.03792,[M+H]+,20.0,test,O=C(O)c1csc(NC2CC2)n1 +558209,O=C(O)c1csc(NC2CC2)n1,185.03792,[M+H]+,60.0,test,O=C(O)c1csc(NC2CC2)n1 +558210,O=C(O)c1csc(NC2CC2)n1,185.03792,[M+H]+,15.0,test,O=C(O)c1csc(NC2CC2)n1 +558211,O=C(O)c1csc(NC2CC2)n1,185.03792,[M+H]+,20.0,test,O=C(O)c1csc(NC2CC2)n1 +558212,O=C(O)c1csc(NC2CC2)n1,185.03792,[M+H]+,60.0,test,O=C(O)c1csc(NC2CC2)n1 +558213,O=C(O)c1csc(NC2CC2)n1,185.03792,[M+H]+,15.0,test,O=C(O)c1csc(NC2CC2)n1 +558214,O=C(O)c1csc(NC2CC2)n1,185.03792,[M+H]+,20.0,test,O=C(O)c1csc(NC2CC2)n1 +558215,O=C(O)c1cnc(NC2CC2)s1,185.03792,[M+H]+,20.0,test,O=C(O)c1cnc(NC2CC2)s1 +558216,O=C(O)c1cnc(NC2CC2)s1,185.03792,[M+H]+,20.0,test,O=C(O)c1cnc(NC2CC2)s1 +558217,O=C(O)c1cnc(NC2CC2)s1,185.03792,[M+H]+,60.0,test,O=C(O)c1cnc(NC2CC2)s1 +558218,O=C(O)c1cnc(NC2CC2)s1,185.03792,[M+H]+,20.0,test,O=C(O)c1cnc(NC2CC2)s1 +558219,O=C(O)c1cnc(NC2CC2)s1,185.03792,[M+H]+,45.0,test,O=C(O)c1cnc(NC2CC2)s1 +558220,O=C(O)c1cnc(NC2CC2)s1,185.03792,[M+H]+,60.0,test,O=C(O)c1cnc(NC2CC2)s1 +558221,O=C(O)c1cnc(NC2CC2)s1,185.03792,[M+H]+,20.0,test,O=C(O)c1cnc(NC2CC2)s1 +558222,O=C(O)c1cnc(NC2CC2)s1,185.03792,[M+H]+,45.0,test,O=C(O)c1cnc(NC2CC2)s1 +558223,Cc1c(Cl)sc(S(=O)(=O)NCC(O)C(=O)O)c1,297.96162,[M-H]-,20.0,test,Cc1cc(S(=O)(=O)NCC(O)C(=O)O)sc1Cl +558224,Cc1c(Cl)sc(S(=O)(=O)NCC(O)C(=O)O)c1,297.96162,[M-H]-,20.0,test,Cc1cc(S(=O)(=O)NCC(O)C(=O)O)sc1Cl +558225,Cc1c(Cl)sc(S(=O)(=O)NCC(O)C(=O)O)c1,297.96162,[M-H]-,60.0,test,Cc1cc(S(=O)(=O)NCC(O)C(=O)O)sc1Cl +558226,Cc1c(Cl)sc(S(=O)(=O)NCC(O)C(=O)O)c1,297.96162,[M-H]-,30.0,test,Cc1cc(S(=O)(=O)NCC(O)C(=O)O)sc1Cl +558227,Cc1c(Cl)sc(S(=O)(=O)NCC(O)C(=O)O)c1,297.96162,[M-H]-,20.0,test,Cc1cc(S(=O)(=O)NCC(O)C(=O)O)sc1Cl +558228,Cc1c(Cl)sc(S(=O)(=O)NCC(O)C(=O)O)c1,297.96162,[M-H]-,60.0,test,Cc1cc(S(=O)(=O)NCC(O)C(=O)O)sc1Cl +558229,Cc1c(Cl)sc(S(=O)(=O)NCC(O)C(=O)O)c1,297.96162,[M-H]-,30.0,test,Cc1cc(S(=O)(=O)NCC(O)C(=O)O)sc1Cl +558230,Cc1c(Cl)sc(S(=O)(=O)NCC(O)C(=O)O)c1,297.96162,[M-H]-,20.0,test,Cc1cc(S(=O)(=O)NCC(O)C(=O)O)sc1Cl +558231,O=S(=O)(c1ccc(Br)s1)N1CCNCC1,310.95181,[M+H]+,20.0,test,O=S(=O)(c1ccc(Br)s1)N1CCNCC1 +558232,O=S(=O)(c1ccc(Br)s1)N1CCNCC1,310.95181,[M+H]+,20.0,test,O=S(=O)(c1ccc(Br)s1)N1CCNCC1 +558233,O=S(=O)(c1ccc(Br)s1)N1CCNCC1,310.95181,[M+H]+,60.0,test,O=S(=O)(c1ccc(Br)s1)N1CCNCC1 +558234,O=S(=O)(c1ccc(Br)s1)N1CCNCC1,310.95181,[M+H]+,30.0,test,O=S(=O)(c1ccc(Br)s1)N1CCNCC1 +558235,O=S(=O)(c1ccc(Br)s1)N1CCNCC1,310.95181,[M+H]+,20.0,test,O=S(=O)(c1ccc(Br)s1)N1CCNCC1 +558236,O=S(=O)(c1ccc(Br)s1)N1CCNCC1,310.95181,[M+H]+,30.0,test,O=S(=O)(c1ccc(Br)s1)N1CCNCC1 +558237,O=S(=O)(c1ccc(Br)s1)N1CCNCC1,310.95181,[M+H]+,20.0,test,O=S(=O)(c1ccc(Br)s1)N1CCNCC1 +558238,O=S(=O)(c1ccc(Br)s1)N1CCNCC1,310.95181,[M+H]+,60.0,test,O=S(=O)(c1ccc(Br)s1)N1CCNCC1 +558239,Nc1nc(=O)c2c([nH]1)n(COCCO)cn2,224.07891,[M-H]-,20.0,test,Nc1nc(=O)c2ncn(COCCO)c2[nH]1 +558240,Nc1nc(=O)c2c([nH]1)n(COCCO)cn2,224.07891,[M-H]-,20.0,test,Nc1nc(=O)c2ncn(COCCO)c2[nH]1 +558241,Nc1nc(=O)c2c([nH]1)n(COCCO)cn2,224.07891,[M-H]-,60.0,test,Nc1nc(=O)c2ncn(COCCO)c2[nH]1 +558242,Nc1nc(=O)c2c([nH]1)n(COCCO)cn2,224.07891,[M-H]-,20.0,test,Nc1nc(=O)c2ncn(COCCO)c2[nH]1 +558243,Nc1nc(=O)c2c([nH]1)n(COCCO)cn2,224.07891,[M-H]-,45.0,test,Nc1nc(=O)c2ncn(COCCO)c2[nH]1 +558244,Nc1nc(=O)c2c([nH]1)n(COCCO)cn2,226.09346,[M+H]+,20.0,test,Nc1nc(=O)c2ncn(COCCO)c2[nH]1 +558245,Nc1nc(=O)c2c([nH]1)n(COCCO)cn2,226.09346,[M+H]+,20.0,test,Nc1nc(=O)c2ncn(COCCO)c2[nH]1 +558246,Nc1nc(=O)c2c([nH]1)n(COCCO)cn2,226.09346,[M+H]+,60.0,test,Nc1nc(=O)c2ncn(COCCO)c2[nH]1 +558247,Nc1nc(=O)c2c([nH]1)n(COCCO)cn2,226.09346,[M+H]+,15.0,test,Nc1nc(=O)c2ncn(COCCO)c2[nH]1 +558248,Nc1nc(=O)c2c([nH]1)n(COCCO)cn2,226.09346,[M+H]+,20.0,test,Nc1nc(=O)c2ncn(COCCO)c2[nH]1 +558249,Nc1nc(=O)c2c([nH]1)n(COCCO)cn2,224.07891,[M-H]-,20.0,test,Nc1nc(=O)c2ncn(COCCO)c2[nH]1 +558250,Nc1nc(=O)c2c([nH]1)n(COCCO)cn2,224.07891,[M-H]-,20.0,test,Nc1nc(=O)c2ncn(COCCO)c2[nH]1 +558251,Nc1nc(=O)c2c([nH]1)n(COCCO)cn2,224.07891,[M-H]-,60.0,test,Nc1nc(=O)c2ncn(COCCO)c2[nH]1 +558252,Nc1nc(=O)c2c([nH]1)n(COCCO)cn2,224.07891,[M-H]-,20.0,test,Nc1nc(=O)c2ncn(COCCO)c2[nH]1 +558253,Nc1nc(=O)c2c([nH]1)n(COCCO)cn2,224.07891,[M-H]-,45.0,test,Nc1nc(=O)c2ncn(COCCO)c2[nH]1 +558254,Nc1nc(=O)c2c([nH]1)n(COCCO)cn2,224.07891,[M-H]-,60.0,test,Nc1nc(=O)c2ncn(COCCO)c2[nH]1 +558255,Nc1nc(=O)c2c([nH]1)n(COCCO)cn2,224.07891,[M-H]-,20.0,test,Nc1nc(=O)c2ncn(COCCO)c2[nH]1 +558256,Nc1nc(=O)c2c([nH]1)n(COCCO)cn2,224.07891,[M-H]-,45.0,test,Nc1nc(=O)c2ncn(COCCO)c2[nH]1 +558257,Nc1nc(=O)c2c([nH]1)n(COCCO)cn2,226.09346,[M+H]+,20.0,test,Nc1nc(=O)c2ncn(COCCO)c2[nH]1 +558258,Nc1nc(=O)c2c([nH]1)n(COCCO)cn2,226.09346,[M+H]+,20.0,test,Nc1nc(=O)c2ncn(COCCO)c2[nH]1 +558259,Nc1nc(=O)c2c([nH]1)n(COCCO)cn2,226.09346,[M+H]+,15.0,test,Nc1nc(=O)c2ncn(COCCO)c2[nH]1 +558260,Nc1nc(=O)c2c([nH]1)n(COCCO)cn2,226.09346,[M+H]+,60.0,test,Nc1nc(=O)c2ncn(COCCO)c2[nH]1 +558261,Nc1nc(=O)c2c([nH]1)n(COCCO)cn2,226.09346,[M+H]+,20.0,test,Nc1nc(=O)c2ncn(COCCO)c2[nH]1 +558262,N[C@@]1(C(=O)O)CC[C@H]2[C@H](C(=O)O)[C@H]21,186.07608,[M+H]+,20.0,test,N[C@@]1(C(=O)O)CC[C@H]2[C@H](C(=O)O)[C@H]21 +558263,N[C@@]1(C(=O)O)CC[C@H]2[C@H](C(=O)O)[C@H]21,186.07608,[M+H]+,60.0,test,N[C@@]1(C(=O)O)CC[C@H]2[C@H](C(=O)O)[C@H]21 +558264,N[C@@]1(C(=O)O)CC[C@H]2[C@H](C(=O)O)[C@H]21,186.07608,[M+H]+,20.0,test,N[C@@]1(C(=O)O)CC[C@H]2[C@H](C(=O)O)[C@H]21 +558265,N[C@@]1(C(=O)O)CC[C@H]2[C@H](C(=O)O)[C@H]21,186.07608,[M+H]+,20.0,test,N[C@@]1(C(=O)O)CC[C@H]2[C@H](C(=O)O)[C@H]21 +558266,CCN(C)S(=O)(=O)c1csc(C(=O)O)c1,248.00567,[M-H]-,20.0,test,CCN(C)S(=O)(=O)c1csc(C(=O)O)c1 +558267,CCN(C)S(=O)(=O)c1csc(C(=O)O)c1,248.00567,[M-H]-,20.0,test,CCN(C)S(=O)(=O)c1csc(C(=O)O)c1 +558268,CCN(C)S(=O)(=O)c1csc(C(=O)O)c1,248.00567,[M-H]-,60.0,test,CCN(C)S(=O)(=O)c1csc(C(=O)O)c1 +558269,CCN(C)S(=O)(=O)c1csc(C(=O)O)c1,248.00567,[M-H]-,15.0,test,CCN(C)S(=O)(=O)c1csc(C(=O)O)c1 +558270,CCN(C)S(=O)(=O)c1csc(C(=O)O)c1,248.00567,[M-H]-,20.0,test,CCN(C)S(=O)(=O)c1csc(C(=O)O)c1 +558271,CCN(C)S(=O)(=O)c1csc(C(=O)O)c1,248.00567,[M-H]-,20.0,test,CCN(C)S(=O)(=O)c1csc(C(=O)O)c1 +558272,CCN(C)S(=O)(=O)c1csc(C(=O)O)c1,248.00567,[M-H]-,20.0,test,CCN(C)S(=O)(=O)c1csc(C(=O)O)c1 +558273,CCN(C)S(=O)(=O)c1csc(C(=O)O)c1,248.00567,[M-H]-,60.0,test,CCN(C)S(=O)(=O)c1csc(C(=O)O)c1 +558274,CCN(C)S(=O)(=O)c1csc(C(=O)O)c1,248.00567,[M-H]-,15.0,test,CCN(C)S(=O)(=O)c1csc(C(=O)O)c1 +558275,CCN(C)S(=O)(=O)c1csc(C(=O)O)c1,248.00567,[M-H]-,20.0,test,CCN(C)S(=O)(=O)c1csc(C(=O)O)c1 +558276,CCCNS(=O)(=O)c1csc(C(=O)O)c1,248.00567,[M-H]-,20.0,test,CCCNS(=O)(=O)c1csc(C(=O)O)c1 +558277,CCCNS(=O)(=O)c1csc(C(=O)O)c1,248.00567,[M-H]-,20.0,test,CCCNS(=O)(=O)c1csc(C(=O)O)c1 +558278,CCCNS(=O)(=O)c1csc(C(=O)O)c1,248.00567,[M-H]-,60.0,test,CCCNS(=O)(=O)c1csc(C(=O)O)c1 +558279,CCCNS(=O)(=O)c1csc(C(=O)O)c1,248.00567,[M-H]-,15.0,test,CCCNS(=O)(=O)c1csc(C(=O)O)c1 +558280,CCCNS(=O)(=O)c1csc(C(=O)O)c1,248.00567,[M-H]-,20.0,test,CCCNS(=O)(=O)c1csc(C(=O)O)c1 +558281,O=C(O)CSCC(=O)NC1CCSC1=O,248.00567,[M-H]-,20.0,test,O=C(O)CSCC(=O)NC1CCSC1=O +558282,O=C(O)CSCC(=O)NC1CCSC1=O,248.00567,[M-H]-,20.0,test,O=C(O)CSCC(=O)NC1CCSC1=O +558283,O=C(O)CSCC(=O)NC1CCSC1=O,248.00567,[M-H]-,60.0,test,O=C(O)CSCC(=O)NC1CCSC1=O +558284,O=C(O)CSCC(=O)NC1CCSC1=O,248.00567,[M-H]-,15.0,test,O=C(O)CSCC(=O)NC1CCSC1=O +558285,O=C(O)CSCC(=O)NC1CCSC1=O,248.00567,[M-H]-,20.0,test,O=C(O)CSCC(=O)NC1CCSC1=O +558286,O=C(O)CSCC(=O)NC1CCSC1=O,250.02023,[M+H]+,20.0,test,O=C(O)CSCC(=O)NC1CCSC1=O +558287,O=C(O)CSCC(=O)NC1CCSC1=O,250.02023,[M+H]+,20.0,test,O=C(O)CSCC(=O)NC1CCSC1=O +558288,O=C(O)CSCC(=O)NC1CCSC1=O,250.02023,[M+H]+,60.0,test,O=C(O)CSCC(=O)NC1CCSC1=O +558289,O=C(O)CSCC(=O)NC1CCSC1=O,250.02023,[M+H]+,15.0,test,O=C(O)CSCC(=O)NC1CCSC1=O +558290,O=C(O)CSCC(=O)NC1CCSC1=O,250.02023,[M+H]+,20.0,test,O=C(O)CSCC(=O)NC1CCSC1=O +558291,O=C(O)CSCC(=O)NC1CCSC1=O,248.00567,[M-H]-,20.0,test,O=C(O)CSCC(=O)NC1CCSC1=O +558292,O=C(O)CSCC(=O)NC1CCSC1=O,248.00567,[M-H]-,20.0,test,O=C(O)CSCC(=O)NC1CCSC1=O +558293,O=C(O)CSCC(=O)NC1CCSC1=O,248.00567,[M-H]-,60.0,test,O=C(O)CSCC(=O)NC1CCSC1=O +558294,O=C(O)CSCC(=O)NC1CCSC1=O,248.00567,[M-H]-,15.0,test,O=C(O)CSCC(=O)NC1CCSC1=O +558295,O=C(O)CSCC(=O)NC1CCSC1=O,248.00567,[M-H]-,20.0,test,O=C(O)CSCC(=O)NC1CCSC1=O +558296,CCC(C)n1nccc1C(=O)O,167.0826,[M-H]-,20.0,test,CCC(C)n1nccc1C(=O)O +558297,CCC(C)n1nccc1C(=O)O,167.0826,[M-H]-,20.0,test,CCC(C)n1nccc1C(=O)O +558298,CCC(C)n1nccc1C(=O)O,167.0826,[M-H]-,60.0,test,CCC(C)n1nccc1C(=O)O +558299,CCC(C)n1nccc1C(=O)O,167.0826,[M-H]-,15.0,test,CCC(C)n1nccc1C(=O)O +558300,CCC(C)n1nccc1C(=O)O,167.0826,[M-H]-,20.0,test,CCC(C)n1nccc1C(=O)O +558301,CCC(C)n1nccc1C(=O)O,167.0826,[M-H]-,60.0,test,CCC(C)n1nccc1C(=O)O +558302,CCC(C)n1nccc1C(=O)O,167.0826,[M-H]-,15.0,test,CCC(C)n1nccc1C(=O)O +558303,CCC(C)n1nccc1C(=O)O,167.0826,[M-H]-,20.0,test,CCC(C)n1nccc1C(=O)O +558304,CC(C)Cn1nccc1C(=O)O,167.0826,[M-H]-,20.0,test,CC(C)Cn1nccc1C(=O)O +558305,CC(C)Cn1nccc1C(=O)O,167.0826,[M-H]-,20.0,test,CC(C)Cn1nccc1C(=O)O +558306,CC(C)Cn1nccc1C(=O)O,167.0826,[M-H]-,60.0,test,CC(C)Cn1nccc1C(=O)O +558307,CC(C)Cn1nccc1C(=O)O,167.0826,[M-H]-,15.0,test,CC(C)Cn1nccc1C(=O)O +558308,CC(C)Cn1nccc1C(=O)O,167.0826,[M-H]-,20.0,test,CC(C)Cn1nccc1C(=O)O +558309,CC(C)Cn1nccc1C(=O)O,167.0826,[M-H]-,60.0,test,CC(C)Cn1nccc1C(=O)O +558310,CC(C)Cn1nccc1C(=O)O,167.0826,[M-H]-,15.0,test,CC(C)Cn1nccc1C(=O)O +558311,CC(C)Cn1nccc1C(=O)O,167.0826,[M-H]-,20.0,test,CC(C)Cn1nccc1C(=O)O +558312,CC(C)c1nn(C)c(C(=O)O)c1,167.0826,[M-H]-,20.0,test,CC(C)c1cc(C(=O)O)n(C)n1 +558313,CC(C)c1nn(C)c(C(=O)O)c1,167.0826,[M-H]-,20.0,test,CC(C)c1cc(C(=O)O)n(C)n1 +558314,CC(C)c1nn(C)c(C(=O)O)c1,167.0826,[M-H]-,60.0,test,CC(C)c1cc(C(=O)O)n(C)n1 +558315,CC(C)c1nn(C)c(C(=O)O)c1,167.0826,[M-H]-,15.0,test,CC(C)c1cc(C(=O)O)n(C)n1 +558316,CC(C)c1nn(C)c(C(=O)O)c1,167.0826,[M-H]-,20.0,test,CC(C)c1cc(C(=O)O)n(C)n1 +558317,CC(C)(C)c1c(C(=O)O)nc[nH]1,167.0826,[M-H]-,20.0,test,CC(C)(C)c1[nH]cnc1C(=O)O +558318,CC(C)(C)c1c(C(=O)O)nc[nH]1,167.0826,[M-H]-,20.0,test,CC(C)(C)c1[nH]cnc1C(=O)O +558319,CC(C)(C)c1c(C(=O)O)nc[nH]1,167.0826,[M-H]-,60.0,test,CC(C)(C)c1[nH]cnc1C(=O)O +558320,CC(C)(C)c1c(C(=O)O)nc[nH]1,167.0826,[M-H]-,30.0,test,CC(C)(C)c1[nH]cnc1C(=O)O +558321,CC(C)(C)c1c(C(=O)O)nc[nH]1,167.0826,[M-H]-,20.0,test,CC(C)(C)c1[nH]cnc1C(=O)O +558322,CCC(C(=O)O)n1cc(C)cn1,167.0826,[M-H]-,30.0,test,CCC(C(=O)O)n1cc(C)cn1 +558323,CC(C)C(C(=O)O)n1ccnc1,167.0826,[M-H]-,20.0,test,CC(C)C(C(=O)O)n1ccnc1 +558324,CC(C)C(C(=O)O)n1ccnc1,167.0826,[M-H]-,20.0,test,CC(C)C(C(=O)O)n1ccnc1 +558325,CC(C)C(C(=O)O)n1ccnc1,167.0826,[M-H]-,60.0,test,CC(C)C(C(=O)O)n1ccnc1 +558326,CC(C)C(C(=O)O)n1ccnc1,167.0826,[M-H]-,30.0,test,CC(C)C(C(=O)O)n1ccnc1 +558327,CC(C)C(C(=O)O)n1ccnc1,167.0826,[M-H]-,20.0,test,CC(C)C(C(=O)O)n1ccnc1 +558328,CC(C)Cn1cc(C(=O)O)cn1,169.09715,[M+H]+,20.0,test,CC(C)Cn1cc(C(=O)O)cn1 +558329,CC(C)Cn1cc(C(=O)O)cn1,169.09715,[M+H]+,20.0,test,CC(C)Cn1cc(C(=O)O)cn1 +558330,CC(C)Cn1cc(C(=O)O)cn1,169.09715,[M+H]+,60.0,test,CC(C)Cn1cc(C(=O)O)cn1 +558331,CC(C)Cn1cc(C(=O)O)cn1,169.09715,[M+H]+,30.0,test,CC(C)Cn1cc(C(=O)O)cn1 +558332,CC(C)Cn1cc(C(=O)O)cn1,169.09715,[M+H]+,20.0,test,CC(C)Cn1cc(C(=O)O)cn1 +558333,CC(C)Cn1cc(C(=O)O)cn1,169.09715,[M+H]+,60.0,test,CC(C)Cn1cc(C(=O)O)cn1 +558334,CC(C)Cn1cc(C(=O)O)cn1,169.09715,[M+H]+,30.0,test,CC(C)Cn1cc(C(=O)O)cn1 +558335,CC(C)Cn1cc(C(=O)O)cn1,169.09715,[M+H]+,20.0,test,CC(C)Cn1cc(C(=O)O)cn1 +558336,CC(C)(C)c1c(C(=O)O)cn[nH]1,169.09715,[M+H]+,20.0,test,CC(C)(C)c1[nH]ncc1C(=O)O +558337,CC(C)(C)c1c(C(=O)O)cn[nH]1,169.09715,[M+H]+,20.0,test,CC(C)(C)c1[nH]ncc1C(=O)O +558338,CC(C)(C)c1c(C(=O)O)cn[nH]1,169.09715,[M+H]+,60.0,test,CC(C)(C)c1[nH]ncc1C(=O)O +558339,CC(C)(C)c1c(C(=O)O)cn[nH]1,169.09715,[M+H]+,30.0,test,CC(C)(C)c1[nH]ncc1C(=O)O +558340,CC(C)(C)c1c(C(=O)O)cn[nH]1,169.09715,[M+H]+,20.0,test,CC(C)(C)c1[nH]ncc1C(=O)O +558341,CC(C)(C)c1c(C(=O)O)cn[nH]1,169.09715,[M+H]+,45.0,test,CC(C)(C)c1[nH]ncc1C(=O)O +558342,CC(C)(C)c1c(C(=O)O)cn[nH]1,169.09715,[M+H]+,60.0,test,CC(C)(C)c1[nH]ncc1C(=O)O +558343,CC(C)(C)c1c(C(=O)O)cn[nH]1,169.09715,[M+H]+,20.0,test,CC(C)(C)c1[nH]ncc1C(=O)O +558344,CC(C)(C)c1c(C(=O)O)cn[nH]1,169.09715,[M+H]+,45.0,test,CC(C)(C)c1[nH]ncc1C(=O)O +558345,CC(C)(C)c1c(C(=O)O)nc[nH]1,151.08659,[M+H-H2O]+,20.0,test,CC(C)(C)c1[nH]cnc1C(=O)O +558346,CC(C)(C)c1c(C(=O)O)nc[nH]1,151.08659,[M+H-H2O]+,20.0,test,CC(C)(C)c1[nH]cnc1C(=O)O +558347,CC(C)(C)c1c(C(=O)O)nc[nH]1,151.08659,[M+H-H2O]+,60.0,test,CC(C)(C)c1[nH]cnc1C(=O)O +558348,CC(C)(C)c1c(C(=O)O)nc[nH]1,151.08659,[M+H-H2O]+,20.0,test,CC(C)(C)c1[nH]cnc1C(=O)O +558349,CC(C)(C)c1c(C(=O)O)nc[nH]1,151.08659,[M+H-H2O]+,45.0,test,CC(C)(C)c1[nH]cnc1C(=O)O +558350,CC(C)(C)c1c(C(=O)O)nc[nH]1,169.09715,[M+H]+,20.0,test,CC(C)(C)c1[nH]cnc1C(=O)O +558351,CC(C)(C)c1c(C(=O)O)nc[nH]1,169.09715,[M+H]+,20.0,test,CC(C)(C)c1[nH]cnc1C(=O)O +558352,CC(C)(C)c1c(C(=O)O)nc[nH]1,169.09715,[M+H]+,60.0,test,CC(C)(C)c1[nH]cnc1C(=O)O +558353,CC(C)(C)c1c(C(=O)O)nc[nH]1,169.09715,[M+H]+,30.0,test,CC(C)(C)c1[nH]cnc1C(=O)O +558354,CC(C)(C)c1c(C(=O)O)nc[nH]1,169.09715,[M+H]+,20.0,test,CC(C)(C)c1[nH]cnc1C(=O)O +558355,CC(C)(C)c1c(C(=O)O)nc[nH]1,169.09715,[M+H]+,60.0,test,CC(C)(C)c1[nH]cnc1C(=O)O +558356,CC(C)(C)c1c(C(=O)O)nc[nH]1,169.09715,[M+H]+,20.0,test,CC(C)(C)c1[nH]cnc1C(=O)O +558357,CC(C)c1c(C(=O)O)cnn1C,169.09715,[M+H]+,20.0,test,CC(C)c1c(C(=O)O)cnn1C +558358,CC(C)c1c(C(=O)O)cnn1C,169.09715,[M+H]+,20.0,test,CC(C)c1c(C(=O)O)cnn1C +558359,CC(C)c1c(C(=O)O)cnn1C,169.09715,[M+H]+,60.0,test,CC(C)c1c(C(=O)O)cnn1C +558360,CC(C)c1c(C(=O)O)cnn1C,169.09715,[M+H]+,30.0,test,CC(C)c1c(C(=O)O)cnn1C +558361,CC(C)c1c(C(=O)O)cnn1C,169.09715,[M+H]+,20.0,test,CC(C)c1c(C(=O)O)cnn1C +558362,CC(C)c1c(C(=O)O)cnn1C,169.09715,[M+H]+,60.0,test,CC(C)c1c(C(=O)O)cnn1C +558363,CC(C)c1c(C(=O)O)cnn1C,169.09715,[M+H]+,30.0,test,CC(C)c1c(C(=O)O)cnn1C +558364,CC(C)c1c(C(=O)O)cnn1C,169.09715,[M+H]+,20.0,test,CC(C)c1c(C(=O)O)cnn1C +558365,Cc1c(C(=O)O)c(C(C)C)n[nH]1,169.09715,[M+H]+,20.0,test,Cc1[nH]nc(C(C)C)c1C(=O)O +558366,Cc1c(C(=O)O)c(C(C)C)n[nH]1,169.09715,[M+H]+,20.0,test,Cc1[nH]nc(C(C)C)c1C(=O)O +558367,Cc1c(C(=O)O)c(C(C)C)n[nH]1,169.09715,[M+H]+,60.0,test,Cc1[nH]nc(C(C)C)c1C(=O)O +558368,Cc1c(C(=O)O)c(C(C)C)n[nH]1,169.09715,[M+H]+,20.0,test,Cc1[nH]nc(C(C)C)c1C(=O)O +558369,Cc1c(C(=O)O)c(C(C)C)n[nH]1,169.09715,[M+H]+,45.0,test,Cc1[nH]nc(C(C)C)c1C(=O)O +558370,Cc1c(C(=O)O)c(C(C)C)n[nH]1,169.09715,[M+H]+,60.0,test,Cc1[nH]nc(C(C)C)c1C(=O)O +558371,Cc1c(C(=O)O)c(C(C)C)n[nH]1,169.09715,[M+H]+,20.0,test,Cc1[nH]nc(C(C)C)c1C(=O)O +558372,Cc1c(C(=O)O)c(C(C)C)n[nH]1,169.09715,[M+H]+,45.0,test,Cc1[nH]nc(C(C)C)c1C(=O)O +558373,Cc1n[nH]c(C)c1C(C)C(=O)O,169.09715,[M+H]+,20.0,test,Cc1n[nH]c(C)c1C(C)C(=O)O +558374,Cc1n[nH]c(C)c1C(C)C(=O)O,169.09715,[M+H]+,20.0,test,Cc1n[nH]c(C)c1C(C)C(=O)O +558375,Cc1n[nH]c(C)c1C(C)C(=O)O,169.09715,[M+H]+,60.0,test,Cc1n[nH]c(C)c1C(C)C(=O)O +558376,Cc1n[nH]c(C)c1C(C)C(=O)O,169.09715,[M+H]+,30.0,test,Cc1n[nH]c(C)c1C(C)C(=O)O +558377,Cc1n[nH]c(C)c1C(C)C(=O)O,169.09715,[M+H]+,20.0,test,Cc1n[nH]c(C)c1C(C)C(=O)O +558378,Cc1n[nH]c(C)c1C(C)C(=O)O,169.09715,[M+H]+,60.0,test,Cc1n[nH]c(C)c1C(C)C(=O)O +558379,Cc1n[nH]c(C)c1C(C)C(=O)O,169.09715,[M+H]+,30.0,test,Cc1n[nH]c(C)c1C(C)C(=O)O +558380,Cc1n[nH]c(C)c1C(C)C(=O)O,169.09715,[M+H]+,20.0,test,Cc1n[nH]c(C)c1C(C)C(=O)O +558381,Cc1nn(CC(C)C(=O)O)cc1,151.08659,[M+H-H2O]+,30.0,test,Cc1ccn(CC(C)C(=O)O)n1 +558382,Cc1nn(CC(C)C(=O)O)cc1,151.08659,[M+H-H2O]+,30.0,test,Cc1ccn(CC(C)C(=O)O)n1 +558383,Cc1nn(CC(C)C(=O)O)cc1,151.08659,[M+H-H2O]+,20.0,test,Cc1ccn(CC(C)C(=O)O)n1 +558384,Cc1nn(CC(C)C(=O)O)cc1,151.08659,[M+H-H2O]+,60.0,test,Cc1ccn(CC(C)C(=O)O)n1 +558385,Cc1nn(CC(C)C(=O)O)cc1,151.08659,[M+H-H2O]+,30.0,test,Cc1ccn(CC(C)C(=O)O)n1 +558386,Cc1nn(CC(C)C(=O)O)cc1,169.09715,[M+H]+,20.0,test,Cc1ccn(CC(C)C(=O)O)n1 +558387,Cc1nn(CC(C)C(=O)O)cc1,169.09715,[M+H]+,20.0,test,Cc1ccn(CC(C)C(=O)O)n1 +558388,Cc1nn(CC(C)C(=O)O)cc1,169.09715,[M+H]+,60.0,test,Cc1ccn(CC(C)C(=O)O)n1 +558389,Cc1nn(CC(C)C(=O)O)cc1,169.09715,[M+H]+,30.0,test,Cc1ccn(CC(C)C(=O)O)n1 +558390,Cc1nn(CC(C)C(=O)O)cc1,169.09715,[M+H]+,20.0,test,Cc1ccn(CC(C)C(=O)O)n1 +558391,Cc1nn(CC(C)C(=O)O)cc1,169.09715,[M+H]+,60.0,test,Cc1ccn(CC(C)C(=O)O)n1 +558392,Cc1nn(CC(C)C(=O)O)cc1,169.09715,[M+H]+,30.0,test,Cc1ccn(CC(C)C(=O)O)n1 +558393,Cc1nn(CC(C)C(=O)O)cc1,169.09715,[M+H]+,20.0,test,Cc1ccn(CC(C)C(=O)O)n1 +558394,CC(C)n1ccc(CC(=O)O)n1,169.09715,[M+H]+,20.0,test,CC(C)n1ccc(CC(=O)O)n1 +558395,CC(C)n1ccc(CC(=O)O)n1,169.09715,[M+H]+,20.0,test,CC(C)n1ccc(CC(=O)O)n1 +558396,CC(C)n1ccc(CC(=O)O)n1,169.09715,[M+H]+,60.0,test,CC(C)n1ccc(CC(=O)O)n1 +558397,CC(C)n1ccc(CC(=O)O)n1,169.09715,[M+H]+,30.0,test,CC(C)n1ccc(CC(=O)O)n1 +558398,CC(C)n1ccc(CC(=O)O)n1,169.09715,[M+H]+,20.0,test,CC(C)n1ccc(CC(=O)O)n1 +558399,CC(C)n1ccc(CC(=O)O)n1,169.09715,[M+H]+,60.0,test,CC(C)n1ccc(CC(=O)O)n1 +558400,CC(C)n1ccc(CC(=O)O)n1,169.09715,[M+H]+,30.0,test,CC(C)n1ccc(CC(=O)O)n1 +558401,CC(C)n1ccc(CC(=O)O)n1,169.09715,[M+H]+,20.0,test,CC(C)n1ccc(CC(=O)O)n1 +558402,Cc1n[nH]c(C)c1CCC(=O)O,169.09715,[M+H]+,20.0,test,Cc1n[nH]c(C)c1CCC(=O)O +558403,Cc1n[nH]c(C)c1CCC(=O)O,169.09715,[M+H]+,20.0,test,Cc1n[nH]c(C)c1CCC(=O)O +558404,Cc1n[nH]c(C)c1CCC(=O)O,169.09715,[M+H]+,60.0,test,Cc1n[nH]c(C)c1CCC(=O)O +558405,Cc1n[nH]c(C)c1CCC(=O)O,169.09715,[M+H]+,30.0,test,Cc1n[nH]c(C)c1CCC(=O)O +558406,Cc1n[nH]c(C)c1CCC(=O)O,169.09715,[M+H]+,20.0,test,Cc1n[nH]c(C)c1CCC(=O)O +558407,Cc1n[nH]c(C)c1CCC(=O)O,169.09715,[M+H]+,60.0,test,Cc1n[nH]c(C)c1CCC(=O)O +558408,Cc1n[nH]c(C)c1CCC(=O)O,169.09715,[M+H]+,30.0,test,Cc1n[nH]c(C)c1CCC(=O)O +558409,Cc1n[nH]c(C)c1CCC(=O)O,169.09715,[M+H]+,20.0,test,Cc1n[nH]c(C)c1CCC(=O)O +558410,CC(C)c1nn(C)c(C(=O)O)c1,169.09715,[M+H]+,20.0,test,CC(C)c1cc(C(=O)O)n(C)n1 +558411,CC(C)c1nn(C)c(C(=O)O)c1,169.09715,[M+H]+,20.0,test,CC(C)c1cc(C(=O)O)n(C)n1 +558412,CC(C)c1nn(C)c(C(=O)O)c1,169.09715,[M+H]+,60.0,test,CC(C)c1cc(C(=O)O)n(C)n1 +558413,CC(C)c1nn(C)c(C(=O)O)c1,169.09715,[M+H]+,30.0,test,CC(C)c1cc(C(=O)O)n(C)n1 +558414,CC(C)c1nn(C)c(C(=O)O)c1,169.09715,[M+H]+,20.0,test,CC(C)c1cc(C(=O)O)n(C)n1 +558415,CC(C)c1nn(C)c(C(=O)O)c1,169.09715,[M+H]+,60.0,test,CC(C)c1cc(C(=O)O)n(C)n1 +558416,CC(C)c1nn(C)c(C(=O)O)c1,169.09715,[M+H]+,30.0,test,CC(C)c1cc(C(=O)O)n(C)n1 +558417,CC(C)c1nn(C)c(C(=O)O)c1,169.09715,[M+H]+,20.0,test,CC(C)c1cc(C(=O)O)n(C)n1 +558418,Cc1c(CCC(=O)O)cnn1C,169.09715,[M+H]+,20.0,test,Cc1c(CCC(=O)O)cnn1C +558419,Cc1c(CCC(=O)O)cnn1C,169.09715,[M+H]+,20.0,test,Cc1c(CCC(=O)O)cnn1C +558420,Cc1c(CCC(=O)O)cnn1C,169.09715,[M+H]+,60.0,test,Cc1c(CCC(=O)O)cnn1C +558421,Cc1c(CCC(=O)O)cnn1C,169.09715,[M+H]+,30.0,test,Cc1c(CCC(=O)O)cnn1C +558422,Cc1c(CCC(=O)O)cnn1C,169.09715,[M+H]+,20.0,test,Cc1c(CCC(=O)O)cnn1C +558423,Cc1c(CCC(=O)O)cnn1C,169.09715,[M+H]+,60.0,test,Cc1c(CCC(=O)O)cnn1C +558424,Cc1c(CCC(=O)O)cnn1C,169.09715,[M+H]+,30.0,test,Cc1c(CCC(=O)O)cnn1C +558425,Cc1c(CCC(=O)O)cnn1C,169.09715,[M+H]+,20.0,test,Cc1c(CCC(=O)O)cnn1C +558426,Cn1ccc(C(C)(C)C(=O)O)n1,169.09715,[M+H]+,20.0,test,Cn1ccc(C(C)(C)C(=O)O)n1 +558427,Cn1ccc(C(C)(C)C(=O)O)n1,169.09715,[M+H]+,20.0,test,Cn1ccc(C(C)(C)C(=O)O)n1 +558428,Cn1ccc(C(C)(C)C(=O)O)n1,169.09715,[M+H]+,15.0,test,Cn1ccc(C(C)(C)C(=O)O)n1 +558429,Cn1ccc(C(C)(C)C(=O)O)n1,169.09715,[M+H]+,60.0,test,Cn1ccc(C(C)(C)C(=O)O)n1 +558430,Cn1ccc(C(C)(C)C(=O)O)n1,169.09715,[M+H]+,30.0,test,Cn1ccc(C(C)(C)C(=O)O)n1 +558431,Cn1ccc(C(C)(C)C(=O)O)n1,169.09715,[M+H]+,20.0,test,Cn1ccc(C(C)(C)C(=O)O)n1 +558432,Cn1ccc(C(C)(C)C(=O)O)n1,169.09715,[M+H]+,60.0,test,Cn1ccc(C(C)(C)C(=O)O)n1 +558433,Cn1ccc(C(C)(C)C(=O)O)n1,169.09715,[M+H]+,30.0,test,Cn1ccc(C(C)(C)C(=O)O)n1 +558434,Cn1ccc(C(C)(C)C(=O)O)n1,169.09715,[M+H]+,20.0,test,Cn1ccc(C(C)(C)C(=O)O)n1 +558435,CCC(C(=O)O)n1nccc1C,169.09715,[M+H]+,20.0,test,CCC(C(=O)O)n1nccc1C +558436,CCC(C(=O)O)n1nccc1C,169.09715,[M+H]+,20.0,test,CCC(C(=O)O)n1nccc1C +558437,CCC(C(=O)O)n1nccc1C,169.09715,[M+H]+,60.0,test,CCC(C(=O)O)n1nccc1C +558438,CCC(C(=O)O)n1nccc1C,169.09715,[M+H]+,30.0,test,CCC(C(=O)O)n1nccc1C +558439,CCC(C(=O)O)n1nccc1C,169.09715,[M+H]+,20.0,test,CCC(C(=O)O)n1nccc1C +558440,CCC(C(=O)O)n1nccc1C,169.09715,[M+H]+,60.0,test,CCC(C(=O)O)n1nccc1C +558441,CCC(C(=O)O)n1nccc1C,169.09715,[M+H]+,30.0,test,CCC(C(=O)O)n1nccc1C +558442,CCC(C(=O)O)n1nccc1C,169.09715,[M+H]+,20.0,test,CCC(C(=O)O)n1nccc1C +558443,CCC(C(=O)O)n1ccc(C)n1,169.09715,[M+H]+,20.0,test,CCC(C(=O)O)n1ccc(C)n1 +558444,CCC(C(=O)O)n1ccc(C)n1,169.09715,[M+H]+,20.0,test,CCC(C(=O)O)n1ccc(C)n1 +558445,CCC(C(=O)O)n1ccc(C)n1,169.09715,[M+H]+,60.0,test,CCC(C(=O)O)n1ccc(C)n1 +558446,CCC(C(=O)O)n1ccc(C)n1,169.09715,[M+H]+,30.0,test,CCC(C(=O)O)n1ccc(C)n1 +558447,CCC(C(=O)O)n1ccc(C)n1,169.09715,[M+H]+,20.0,test,CCC(C(=O)O)n1ccc(C)n1 +558448,CCC(C(=O)O)n1ccc(C)n1,169.09715,[M+H]+,60.0,test,CCC(C(=O)O)n1ccc(C)n1 +558449,CCC(C(=O)O)n1ccc(C)n1,169.09715,[M+H]+,30.0,test,CCC(C(=O)O)n1ccc(C)n1 +558450,CCC(C(=O)O)n1ccc(C)n1,169.09715,[M+H]+,20.0,test,CCC(C(=O)O)n1ccc(C)n1 +558451,Cc1nn(C(C)(C)C(=O)O)cc1,169.09715,[M+H]+,20.0,test,Cc1ccn(C(C)(C)C(=O)O)n1 +558452,Cc1nn(C(C)(C)C(=O)O)cc1,169.09715,[M+H]+,20.0,test,Cc1ccn(C(C)(C)C(=O)O)n1 +558453,Cc1nn(C(C)(C)C(=O)O)cc1,169.09715,[M+H]+,60.0,test,Cc1ccn(C(C)(C)C(=O)O)n1 +558454,Cc1nn(C(C)(C)C(=O)O)cc1,169.09715,[M+H]+,30.0,test,Cc1ccn(C(C)(C)C(=O)O)n1 +558455,Cc1nn(C(C)(C)C(=O)O)cc1,169.09715,[M+H]+,20.0,test,Cc1ccn(C(C)(C)C(=O)O)n1 +558456,Cc1nn(C(C)(C)C(=O)O)cc1,169.09715,[M+H]+,60.0,test,Cc1ccn(C(C)(C)C(=O)O)n1 +558457,Cc1nn(C(C)(C)C(=O)O)cc1,169.09715,[M+H]+,30.0,test,Cc1ccn(C(C)(C)C(=O)O)n1 +558458,Cc1nn(C(C)(C)C(=O)O)cc1,169.09715,[M+H]+,20.0,test,Cc1ccn(C(C)(C)C(=O)O)n1 +558459,CC(C)C(C(=O)O)n1ccnc1,169.09715,[M+H]+,20.0,test,CC(C)C(C(=O)O)n1ccnc1 +558460,CC(C)C(C(=O)O)n1ccnc1,169.09715,[M+H]+,20.0,test,CC(C)C(C(=O)O)n1ccnc1 +558461,CC(C)C(C(=O)O)n1ccnc1,169.09715,[M+H]+,60.0,test,CC(C)C(C(=O)O)n1ccnc1 +558462,CC(C)C(C(=O)O)n1ccnc1,169.09715,[M+H]+,30.0,test,CC(C)C(C(=O)O)n1ccnc1 +558463,CC(C)C(C(=O)O)n1ccnc1,169.09715,[M+H]+,20.0,test,CC(C)C(C(=O)O)n1ccnc1 +558464,CC(C)C(C(=O)O)n1ccnc1,169.09715,[M+H]+,60.0,test,CC(C)C(C(=O)O)n1ccnc1 +558465,CC(C)C(C(=O)O)n1ccnc1,169.09715,[M+H]+,30.0,test,CC(C)C(C(=O)O)n1ccnc1 +558466,CC(C)C(C(=O)O)n1ccnc1,169.09715,[M+H]+,20.0,test,CC(C)C(C(=O)O)n1ccnc1 +558467,Cc1nn(C(C)C)cc1C(=O)O,169.09715,[M+H]+,20.0,test,Cc1nn(C(C)C)cc1C(=O)O +558468,Cc1nn(C(C)C)cc1C(=O)O,169.09715,[M+H]+,20.0,test,Cc1nn(C(C)C)cc1C(=O)O +558469,Cc1nn(C(C)C)cc1C(=O)O,169.09715,[M+H]+,60.0,test,Cc1nn(C(C)C)cc1C(=O)O +558470,Cc1nn(C(C)C)cc1C(=O)O,169.09715,[M+H]+,30.0,test,Cc1nn(C(C)C)cc1C(=O)O +558471,Cc1nn(C(C)C)cc1C(=O)O,169.09715,[M+H]+,20.0,test,Cc1nn(C(C)C)cc1C(=O)O +558472,Cc1nn(C(C)C)cc1C(=O)O,169.09715,[M+H]+,60.0,test,Cc1nn(C(C)C)cc1C(=O)O +558473,Cc1nn(C(C)C)cc1C(=O)O,169.09715,[M+H]+,30.0,test,Cc1nn(C(C)C)cc1C(=O)O +558474,Cc1nn(C(C)C)cc1C(=O)O,169.09715,[M+H]+,20.0,test,Cc1nn(C(C)C)cc1C(=O)O +558475,Cc1nn(CC(=O)O)c(C)c1C,169.09715,[M+H]+,20.0,test,Cc1nn(CC(=O)O)c(C)c1C +558476,Cc1nn(CC(=O)O)c(C)c1C,169.09715,[M+H]+,20.0,test,Cc1nn(CC(=O)O)c(C)c1C +558477,Cc1nn(CC(=O)O)c(C)c1C,169.09715,[M+H]+,60.0,test,Cc1nn(CC(=O)O)c(C)c1C +558478,Cc1nn(CC(=O)O)c(C)c1C,169.09715,[M+H]+,30.0,test,Cc1nn(CC(=O)O)c(C)c1C +558479,Cc1nn(CC(=O)O)c(C)c1C,169.09715,[M+H]+,20.0,test,Cc1nn(CC(=O)O)c(C)c1C +558480,Cc1nn(CC(=O)O)c(C)c1C,169.09715,[M+H]+,60.0,test,Cc1nn(CC(=O)O)c(C)c1C +558481,Cc1nn(CC(=O)O)c(C)c1C,169.09715,[M+H]+,30.0,test,Cc1nn(CC(=O)O)c(C)c1C +558482,Cc1nn(CC(=O)O)c(C)c1C,169.09715,[M+H]+,20.0,test,Cc1nn(CC(=O)O)c(C)c1C +558483,CC(C)c1nn(C)cc1C(=O)O,169.09715,[M+H]+,20.0,test,CC(C)c1nn(C)cc1C(=O)O +558484,CC(C)c1nn(C)cc1C(=O)O,169.09715,[M+H]+,20.0,test,CC(C)c1nn(C)cc1C(=O)O +558485,CC(C)c1nn(C)cc1C(=O)O,169.09715,[M+H]+,60.0,test,CC(C)c1nn(C)cc1C(=O)O +558486,CC(C)c1nn(C)cc1C(=O)O,169.09715,[M+H]+,30.0,test,CC(C)c1nn(C)cc1C(=O)O +558487,CC(C)c1nn(C)cc1C(=O)O,169.09715,[M+H]+,20.0,test,CC(C)c1nn(C)cc1C(=O)O +558488,CC(C)c1nn(C)cc1C(=O)O,169.09715,[M+H]+,60.0,test,CC(C)c1nn(C)cc1C(=O)O +558489,CC(C)c1nn(C)cc1C(=O)O,169.09715,[M+H]+,30.0,test,CC(C)c1nn(C)cc1C(=O)O +558490,CC(C)c1nn(C)cc1C(=O)O,169.09715,[M+H]+,20.0,test,CC(C)c1nn(C)cc1C(=O)O +558491,Cc1c(C(=O)O)cnn1C(C)C,169.09715,[M+H]+,20.0,test,Cc1c(C(=O)O)cnn1C(C)C +558492,Cc1c(C(=O)O)cnn1C(C)C,169.09715,[M+H]+,20.0,test,Cc1c(C(=O)O)cnn1C(C)C +558493,Cc1c(C(=O)O)cnn1C(C)C,169.09715,[M+H]+,60.0,test,Cc1c(C(=O)O)cnn1C(C)C +558494,Cc1c(C(=O)O)cnn1C(C)C,169.09715,[M+H]+,30.0,test,Cc1c(C(=O)O)cnn1C(C)C +558495,Cc1c(C(=O)O)cnn1C(C)C,169.09715,[M+H]+,20.0,test,Cc1c(C(=O)O)cnn1C(C)C +558496,Cc1c(C(=O)O)cnn1C(C)C,169.09715,[M+H]+,60.0,test,Cc1c(C(=O)O)cnn1C(C)C +558497,Cc1c(C(=O)O)cnn1C(C)C,169.09715,[M+H]+,30.0,test,Cc1c(C(=O)O)cnn1C(C)C +558498,Cc1c(C(=O)O)cnn1C(C)C,169.09715,[M+H]+,20.0,test,Cc1c(C(=O)O)cnn1C(C)C +558499,CCC(C)n1ccc(C(=O)O)n1,151.08659,[M+H-H2O]+,20.0,test,CCC(C)n1ccc(C(=O)O)n1 +558500,CCC(C)n1ccc(C(=O)O)n1,151.08659,[M+H-H2O]+,20.0,test,CCC(C)n1ccc(C(=O)O)n1 +558501,CCC(C)n1ccc(C(=O)O)n1,151.08659,[M+H-H2O]+,60.0,test,CCC(C)n1ccc(C(=O)O)n1 +558502,CCC(C)n1ccc(C(=O)O)n1,151.08659,[M+H-H2O]+,30.0,test,CCC(C)n1ccc(C(=O)O)n1 +558503,CCC(C)n1ccc(C(=O)O)n1,151.08659,[M+H-H2O]+,20.0,test,CCC(C)n1ccc(C(=O)O)n1 +558504,CCC(C)n1ccc(C(=O)O)n1,169.09715,[M+H]+,20.0,test,CCC(C)n1ccc(C(=O)O)n1 +558505,CCC(C)n1ccc(C(=O)O)n1,169.09715,[M+H]+,20.0,test,CCC(C)n1ccc(C(=O)O)n1 +558506,CCC(C)n1ccc(C(=O)O)n1,169.09715,[M+H]+,60.0,test,CCC(C)n1ccc(C(=O)O)n1 +558507,CCC(C)n1ccc(C(=O)O)n1,169.09715,[M+H]+,30.0,test,CCC(C)n1ccc(C(=O)O)n1 +558508,CCC(C)n1ccc(C(=O)O)n1,169.09715,[M+H]+,20.0,test,CCC(C)n1ccc(C(=O)O)n1 +558509,CCC(C)n1ccc(C(=O)O)n1,169.09715,[M+H]+,60.0,test,CCC(C)n1ccc(C(=O)O)n1 +558510,CCC(C)n1ccc(C(=O)O)n1,169.09715,[M+H]+,30.0,test,CCC(C)n1ccc(C(=O)O)n1 +558511,CCC(C)n1ccc(C(=O)O)n1,169.09715,[M+H]+,20.0,test,CCC(C)n1ccc(C(=O)O)n1 +558512,CCC(C)n1ccc(C(=O)O)n1,191.0791,[M+Na]+,20.0,test,CCC(C)n1ccc(C(=O)O)n1 +558513,CCC(C)n1ccc(C(=O)O)n1,191.0791,[M+Na]+,15.0,test,CCC(C)n1ccc(C(=O)O)n1 +558514,CCC(C)n1ccc(C(=O)O)n1,191.0791,[M+Na]+,20.0,test,CCC(C)n1ccc(C(=O)O)n1 +558515,CC(Cc1cn(C)nc1)C(=O)O,169.09715,[M+H]+,20.0,test,CC(Cc1cnn(C)c1)C(=O)O +558516,CC(Cc1cn(C)nc1)C(=O)O,169.09715,[M+H]+,20.0,test,CC(Cc1cnn(C)c1)C(=O)O +558517,CC(Cc1cn(C)nc1)C(=O)O,169.09715,[M+H]+,60.0,test,CC(Cc1cnn(C)c1)C(=O)O +558518,CC(Cc1cn(C)nc1)C(=O)O,169.09715,[M+H]+,30.0,test,CC(Cc1cnn(C)c1)C(=O)O +558519,CC(Cc1cn(C)nc1)C(=O)O,169.09715,[M+H]+,20.0,test,CC(Cc1cnn(C)c1)C(=O)O +558520,CC(Cc1cn(C)nc1)C(=O)O,169.09715,[M+H]+,60.0,test,CC(Cc1cnn(C)c1)C(=O)O +558521,CC(Cc1cn(C)nc1)C(=O)O,169.09715,[M+H]+,30.0,test,CC(Cc1cnn(C)c1)C(=O)O +558522,CC(Cc1cn(C)nc1)C(=O)O,169.09715,[M+H]+,20.0,test,CC(Cc1cnn(C)c1)C(=O)O +558523,Cc1nn(C(C)CC(=O)O)cc1,151.08659,[M+H-H2O]+,20.0,test,Cc1ccn(C(C)CC(=O)O)n1 +558524,Cc1nn(C(C)CC(=O)O)cc1,151.08659,[M+H-H2O]+,20.0,test,Cc1ccn(C(C)CC(=O)O)n1 +558525,Cc1nn(C(C)CC(=O)O)cc1,151.08659,[M+H-H2O]+,60.0,test,Cc1ccn(C(C)CC(=O)O)n1 +558526,Cc1nn(C(C)CC(=O)O)cc1,151.08659,[M+H-H2O]+,30.0,test,Cc1ccn(C(C)CC(=O)O)n1 +558527,Cc1nn(C(C)CC(=O)O)cc1,151.08659,[M+H-H2O]+,20.0,test,Cc1ccn(C(C)CC(=O)O)n1 +558528,Cc1nn(C(C)CC(=O)O)cc1,169.09715,[M+H]+,20.0,test,Cc1ccn(C(C)CC(=O)O)n1 +558529,Cc1nn(C(C)CC(=O)O)cc1,169.09715,[M+H]+,20.0,test,Cc1ccn(C(C)CC(=O)O)n1 +558530,Cc1nn(C(C)CC(=O)O)cc1,169.09715,[M+H]+,30.0,test,Cc1ccn(C(C)CC(=O)O)n1 +558531,Cc1nn(C(C)CC(=O)O)cc1,169.09715,[M+H]+,60.0,test,Cc1ccn(C(C)CC(=O)O)n1 +558532,Cc1nn(C(C)CC(=O)O)cc1,169.09715,[M+H]+,20.0,test,Cc1ccn(C(C)CC(=O)O)n1 +558533,Cc1nn(C(C)CC(=O)O)cc1,169.09715,[M+H]+,45.0,test,Cc1ccn(C(C)CC(=O)O)n1 +558534,Cc1nn(C(C)CC(=O)O)cc1,169.09715,[M+H]+,30.0,test,Cc1ccn(C(C)CC(=O)O)n1 +558535,Cc1nn(C(C)CC(=O)O)cc1,169.09715,[M+H]+,60.0,test,Cc1ccn(C(C)CC(=O)O)n1 +558536,Cc1nn(C(C)CC(=O)O)cc1,169.09715,[M+H]+,20.0,test,Cc1ccn(C(C)CC(=O)O)n1 +558537,Cc1nn(C)c(C)c1CC(=O)O,169.09715,[M+H]+,20.0,test,Cc1nn(C)c(C)c1CC(=O)O +558538,Cc1nn(C)c(C)c1CC(=O)O,169.09715,[M+H]+,20.0,test,Cc1nn(C)c(C)c1CC(=O)O +558539,Cc1nn(C)c(C)c1CC(=O)O,169.09715,[M+H]+,60.0,test,Cc1nn(C)c(C)c1CC(=O)O +558540,Cc1nn(C)c(C)c1CC(=O)O,169.09715,[M+H]+,30.0,test,Cc1nn(C)c(C)c1CC(=O)O +558541,Cc1nn(C)c(C)c1CC(=O)O,169.09715,[M+H]+,20.0,test,Cc1nn(C)c(C)c1CC(=O)O +558542,Cc1nn(C)c(C)c1CC(=O)O,169.09715,[M+H]+,45.0,test,Cc1nn(C)c(C)c1CC(=O)O +558543,Cc1nn(C)c(C)c1CC(=O)O,169.09715,[M+H]+,60.0,test,Cc1nn(C)c(C)c1CC(=O)O +558544,Cc1nn(C)c(C)c1CC(=O)O,169.09715,[M+H]+,30.0,test,Cc1nn(C)c(C)c1CC(=O)O +558545,Cc1nn(C)c(C)c1CC(=O)O,169.09715,[M+H]+,20.0,test,Cc1nn(C)c(C)c1CC(=O)O +558546,Cc1cc(C(=O)O)nn1C(C)C,151.08659,[M+H-H2O]+,20.0,test,Cc1cc(C(=O)O)nn1C(C)C +558547,Cc1cc(C(=O)O)nn1C(C)C,151.08659,[M+H-H2O]+,20.0,test,Cc1cc(C(=O)O)nn1C(C)C +558548,Cc1cc(C(=O)O)nn1C(C)C,151.08659,[M+H-H2O]+,60.0,test,Cc1cc(C(=O)O)nn1C(C)C +558549,Cc1cc(C(=O)O)nn1C(C)C,151.08659,[M+H-H2O]+,30.0,test,Cc1cc(C(=O)O)nn1C(C)C +558550,Cc1cc(C(=O)O)nn1C(C)C,151.08659,[M+H-H2O]+,20.0,test,Cc1cc(C(=O)O)nn1C(C)C +558551,Cc1cc(C(=O)O)nn1C(C)C,169.09715,[M+H]+,20.0,test,Cc1cc(C(=O)O)nn1C(C)C +558552,Cc1cc(C(=O)O)nn1C(C)C,169.09715,[M+H]+,20.0,test,Cc1cc(C(=O)O)nn1C(C)C +558553,Cc1cc(C(=O)O)nn1C(C)C,169.09715,[M+H]+,60.0,test,Cc1cc(C(=O)O)nn1C(C)C +558554,Cc1cc(C(=O)O)nn1C(C)C,169.09715,[M+H]+,30.0,test,Cc1cc(C(=O)O)nn1C(C)C +558555,Cc1cc(C(=O)O)nn1C(C)C,169.09715,[M+H]+,20.0,test,Cc1cc(C(=O)O)nn1C(C)C +558556,Cc1cc(C(=O)O)nn1C(C)C,169.09715,[M+H]+,60.0,test,Cc1cc(C(=O)O)nn1C(C)C +558557,Cc1cc(C(=O)O)nn1C(C)C,169.09715,[M+H]+,30.0,test,Cc1cc(C(=O)O)nn1C(C)C +558558,Cc1cc(C(=O)O)nn1C(C)C,169.09715,[M+H]+,20.0,test,Cc1cc(C(=O)O)nn1C(C)C +558559,CC(C)Cn1ccc(C(=O)O)n1,151.08659,[M+H-H2O]+,20.0,test,CC(C)Cn1ccc(C(=O)O)n1 +558560,CC(C)Cn1ccc(C(=O)O)n1,151.08659,[M+H-H2O]+,20.0,test,CC(C)Cn1ccc(C(=O)O)n1 +558561,CC(C)Cn1ccc(C(=O)O)n1,151.08659,[M+H-H2O]+,60.0,test,CC(C)Cn1ccc(C(=O)O)n1 +558562,CC(C)Cn1ccc(C(=O)O)n1,151.08659,[M+H-H2O]+,30.0,test,CC(C)Cn1ccc(C(=O)O)n1 +558563,CC(C)Cn1ccc(C(=O)O)n1,151.08659,[M+H-H2O]+,20.0,test,CC(C)Cn1ccc(C(=O)O)n1 +558564,CC(C)Cn1ccc(C(=O)O)n1,169.09715,[M+H]+,20.0,test,CC(C)Cn1ccc(C(=O)O)n1 +558565,CC(C)Cn1ccc(C(=O)O)n1,169.09715,[M+H]+,20.0,test,CC(C)Cn1ccc(C(=O)O)n1 +558566,CC(C)Cn1ccc(C(=O)O)n1,169.09715,[M+H]+,60.0,test,CC(C)Cn1ccc(C(=O)O)n1 +558567,CC(C)Cn1ccc(C(=O)O)n1,169.09715,[M+H]+,30.0,test,CC(C)Cn1ccc(C(=O)O)n1 +558568,CC(C)Cn1ccc(C(=O)O)n1,169.09715,[M+H]+,20.0,test,CC(C)Cn1ccc(C(=O)O)n1 +558569,CC(C)Cn1ccc(C(=O)O)n1,169.09715,[M+H]+,60.0,test,CC(C)Cn1ccc(C(=O)O)n1 +558570,CC(C)Cn1ccc(C(=O)O)n1,169.09715,[M+H]+,30.0,test,CC(C)Cn1ccc(C(=O)O)n1 +558571,CC(C)Cn1ccc(C(=O)O)n1,169.09715,[M+H]+,20.0,test,CC(C)Cn1ccc(C(=O)O)n1 +558572,Cc1nn(CCC(=O)O)c(C)c1,151.08659,[M+H-H2O]+,20.0,test,Cc1cc(C)n(CCC(=O)O)n1 +558573,Cc1nn(CCC(=O)O)c(C)c1,151.08659,[M+H-H2O]+,20.0,test,Cc1cc(C)n(CCC(=O)O)n1 +558574,Cc1nn(CCC(=O)O)c(C)c1,151.08659,[M+H-H2O]+,60.0,test,Cc1cc(C)n(CCC(=O)O)n1 +558575,Cc1nn(CCC(=O)O)c(C)c1,151.08659,[M+H-H2O]+,30.0,test,Cc1cc(C)n(CCC(=O)O)n1 +558576,Cc1nn(CCC(=O)O)c(C)c1,151.08659,[M+H-H2O]+,20.0,test,Cc1cc(C)n(CCC(=O)O)n1 +558577,Cc1nn(CCC(=O)O)c(C)c1,169.09715,[M+H]+,20.0,test,Cc1cc(C)n(CCC(=O)O)n1 +558578,Cc1nn(CCC(=O)O)c(C)c1,169.09715,[M+H]+,20.0,test,Cc1cc(C)n(CCC(=O)O)n1 +558579,Cc1nn(CCC(=O)O)c(C)c1,169.09715,[M+H]+,60.0,test,Cc1cc(C)n(CCC(=O)O)n1 +558580,Cc1nn(CCC(=O)O)c(C)c1,169.09715,[M+H]+,30.0,test,Cc1cc(C)n(CCC(=O)O)n1 +558581,Cc1nn(CCC(=O)O)c(C)c1,169.09715,[M+H]+,20.0,test,Cc1cc(C)n(CCC(=O)O)n1 +558582,Cc1nn(CCC(=O)O)c(C)c1,169.09715,[M+H]+,60.0,test,Cc1cc(C)n(CCC(=O)O)n1 +558583,Cc1nn(CCC(=O)O)c(C)c1,169.09715,[M+H]+,30.0,test,Cc1cc(C)n(CCC(=O)O)n1 +558584,Cc1nn(CCC(=O)O)c(C)c1,169.09715,[M+H]+,20.0,test,Cc1cc(C)n(CCC(=O)O)n1 +558585,CCC(C(=O)O)n1cc(C)cn1,169.09715,[M+H]+,20.0,test,CCC(C(=O)O)n1cc(C)cn1 +558586,CCC(C(=O)O)n1cc(C)cn1,169.09715,[M+H]+,20.0,test,CCC(C(=O)O)n1cc(C)cn1 +558587,CCC(C(=O)O)n1cc(C)cn1,169.09715,[M+H]+,60.0,test,CCC(C(=O)O)n1cc(C)cn1 +558588,CCC(C(=O)O)n1cc(C)cn1,169.09715,[M+H]+,30.0,test,CCC(C(=O)O)n1cc(C)cn1 +558589,CCC(C(=O)O)n1cc(C)cn1,169.09715,[M+H]+,20.0,test,CCC(C(=O)O)n1cc(C)cn1 +558590,CCC(C(=O)O)n1cc(C)cn1,169.09715,[M+H]+,60.0,test,CCC(C(=O)O)n1cc(C)cn1 +558591,CCC(C(=O)O)n1cc(C)cn1,169.09715,[M+H]+,30.0,test,CCC(C(=O)O)n1cc(C)cn1 +558592,CCC(C(=O)O)n1cc(C)cn1,169.09715,[M+H]+,20.0,test,CCC(C(=O)O)n1cc(C)cn1 +558593,Cn1cc(C(C)(C)C(=O)O)cn1,169.09715,[M+H]+,20.0,test,Cn1cc(C(C)(C)C(=O)O)cn1 +558594,Cn1cc(C(C)(C)C(=O)O)cn1,169.09715,[M+H]+,20.0,test,Cn1cc(C(C)(C)C(=O)O)cn1 +558595,Cn1cc(C(C)(C)C(=O)O)cn1,169.09715,[M+H]+,60.0,test,Cn1cc(C(C)(C)C(=O)O)cn1 +558596,Cn1cc(C(C)(C)C(=O)O)cn1,169.09715,[M+H]+,30.0,test,Cn1cc(C(C)(C)C(=O)O)cn1 +558597,Cn1cc(C(C)(C)C(=O)O)cn1,169.09715,[M+H]+,20.0,test,Cn1cc(C(C)(C)C(=O)O)cn1 +558598,Cn1cc(C(C)(C)C(=O)O)cn1,169.09715,[M+H]+,60.0,test,Cn1cc(C(C)(C)C(=O)O)cn1 +558599,Cn1cc(C(C)(C)C(=O)O)cn1,169.09715,[M+H]+,30.0,test,Cn1cc(C(C)(C)C(=O)O)cn1 +558600,Cn1cc(C(C)(C)C(=O)O)cn1,169.09715,[M+H]+,20.0,test,Cn1cc(C(C)(C)C(=O)O)cn1 +558601,CC(Cc1ccnn1C)C(=O)O,169.09715,[M+H]+,20.0,test,CC(Cc1ccnn1C)C(=O)O +558602,CC(Cc1ccnn1C)C(=O)O,169.09715,[M+H]+,20.0,test,CC(Cc1ccnn1C)C(=O)O +558603,CC(Cc1ccnn1C)C(=O)O,169.09715,[M+H]+,60.0,test,CC(Cc1ccnn1C)C(=O)O +558604,CC(Cc1ccnn1C)C(=O)O,169.09715,[M+H]+,30.0,test,CC(Cc1ccnn1C)C(=O)O +558605,CC(Cc1ccnn1C)C(=O)O,169.09715,[M+H]+,20.0,test,CC(Cc1ccnn1C)C(=O)O +558606,CC(Cc1ccnn1C)C(=O)O,169.09715,[M+H]+,60.0,test,CC(Cc1ccnn1C)C(=O)O +558607,CC(Cc1ccnn1C)C(=O)O,169.09715,[M+H]+,30.0,test,CC(Cc1ccnn1C)C(=O)O +558608,CC(Cc1ccnn1C)C(=O)O,169.09715,[M+H]+,20.0,test,CC(Cc1ccnn1C)C(=O)O +558609,CCn1nc(C)c(C(=O)O)c1C,169.09715,[M+H]+,20.0,test,CCn1nc(C)c(C(=O)O)c1C +558610,CCn1nc(C)c(C(=O)O)c1C,169.09715,[M+H]+,20.0,test,CCn1nc(C)c(C(=O)O)c1C +558611,CCn1nc(C)c(C(=O)O)c1C,169.09715,[M+H]+,60.0,test,CCn1nc(C)c(C(=O)O)c1C +558612,CCn1nc(C)c(C(=O)O)c1C,169.09715,[M+H]+,30.0,test,CCn1nc(C)c(C(=O)O)c1C +558613,CCn1nc(C)c(C(=O)O)c1C,169.09715,[M+H]+,20.0,test,CCn1nc(C)c(C(=O)O)c1C +558614,CCn1nc(C)c(C(=O)O)c1C,169.09715,[M+H]+,45.0,test,CCn1nc(C)c(C(=O)O)c1C +558615,CCn1nc(C)c(C(=O)O)c1C,169.09715,[M+H]+,60.0,test,CCn1nc(C)c(C(=O)O)c1C +558616,CCn1nc(C)c(C(=O)O)c1C,169.09715,[M+H]+,20.0,test,CCn1nc(C)c(C(=O)O)c1C +558617,CCn1nc(C)c(C(=O)O)c1C,169.09715,[M+H]+,45.0,test,CCn1nc(C)c(C(=O)O)c1C +558618,CC(CC(=O)O)c1cn(C)nc1,169.09715,[M+H]+,20.0,test,CC(CC(=O)O)c1cnn(C)c1 +558619,CC(CC(=O)O)c1cn(C)nc1,169.09715,[M+H]+,20.0,test,CC(CC(=O)O)c1cnn(C)c1 +558620,CC(CC(=O)O)c1cn(C)nc1,169.09715,[M+H]+,60.0,test,CC(CC(=O)O)c1cnn(C)c1 +558621,CC(CC(=O)O)c1cn(C)nc1,169.09715,[M+H]+,30.0,test,CC(CC(=O)O)c1cnn(C)c1 +558622,CC(CC(=O)O)c1cn(C)nc1,169.09715,[M+H]+,20.0,test,CC(CC(=O)O)c1cnn(C)c1 +558623,CC(CC(=O)O)c1cn(C)nc1,169.09715,[M+H]+,60.0,test,CC(CC(=O)O)c1cnn(C)c1 +558624,CC(CC(=O)O)c1cn(C)nc1,169.09715,[M+H]+,30.0,test,CC(CC(=O)O)c1cnn(C)c1 +558625,CC(CC(=O)O)c1cn(C)nc1,169.09715,[M+H]+,20.0,test,CC(CC(=O)O)c1cnn(C)c1 +558626,Cc1nn(C)cc1CCC(=O)O,169.09715,[M+H]+,20.0,test,Cc1nn(C)cc1CCC(=O)O +558627,Cc1nn(C)cc1CCC(=O)O,169.09715,[M+H]+,20.0,test,Cc1nn(C)cc1CCC(=O)O +558628,Cc1nn(C)cc1CCC(=O)O,169.09715,[M+H]+,60.0,test,Cc1nn(C)cc1CCC(=O)O +558629,Cc1nn(C)cc1CCC(=O)O,169.09715,[M+H]+,30.0,test,Cc1nn(C)cc1CCC(=O)O +558630,Cc1nn(C)cc1CCC(=O)O,169.09715,[M+H]+,20.0,test,Cc1nn(C)cc1CCC(=O)O +558631,Cc1nn(C)cc1CCC(=O)O,169.09715,[M+H]+,60.0,test,Cc1nn(C)cc1CCC(=O)O +558632,Cc1nn(C)cc1CCC(=O)O,169.09715,[M+H]+,30.0,test,Cc1nn(C)cc1CCC(=O)O +558633,Cc1nn(C)cc1CCC(=O)O,169.09715,[M+H]+,20.0,test,Cc1nn(C)cc1CCC(=O)O +558634,CCc1c(C(=O)O)cnn1CC,169.09715,[M+H]+,20.0,test,CCc1c(C(=O)O)cnn1CC +558635,CCc1c(C(=O)O)cnn1CC,169.09715,[M+H]+,20.0,test,CCc1c(C(=O)O)cnn1CC +558636,CCc1c(C(=O)O)cnn1CC,169.09715,[M+H]+,60.0,test,CCc1c(C(=O)O)cnn1CC +558637,CCc1c(C(=O)O)cnn1CC,169.09715,[M+H]+,30.0,test,CCc1c(C(=O)O)cnn1CC +558638,CCc1c(C(=O)O)cnn1CC,169.09715,[M+H]+,20.0,test,CCc1c(C(=O)O)cnn1CC +558639,CCc1c(C(=O)O)cnn1CC,169.09715,[M+H]+,60.0,test,CCc1c(C(=O)O)cnn1CC +558640,CCc1c(C(=O)O)cnn1CC,169.09715,[M+H]+,30.0,test,CCc1c(C(=O)O)cnn1CC +558641,CCc1c(C(=O)O)cnn1CC,169.09715,[M+H]+,20.0,test,CCc1c(C(=O)O)cnn1CC +558642,CC(C)Cn1nccc1C(=O)O,169.09715,[M+H]+,20.0,test,CC(C)Cn1nccc1C(=O)O +558643,CC(C)Cn1nccc1C(=O)O,169.09715,[M+H]+,20.0,test,CC(C)Cn1nccc1C(=O)O +558644,CC(C)Cn1nccc1C(=O)O,169.09715,[M+H]+,60.0,test,CC(C)Cn1nccc1C(=O)O +558645,CC(C)Cn1nccc1C(=O)O,169.09715,[M+H]+,15.0,test,CC(C)Cn1nccc1C(=O)O +558646,CC(C)Cn1nccc1C(=O)O,169.09715,[M+H]+,20.0,test,CC(C)Cn1nccc1C(=O)O +558647,CC(C)Cn1nccc1C(=O)O,169.09715,[M+H]+,60.0,test,CC(C)Cn1nccc1C(=O)O +558648,CC(C)Cn1nccc1C(=O)O,169.09715,[M+H]+,15.0,test,CC(C)Cn1nccc1C(=O)O +558649,CC(C)Cn1nccc1C(=O)O,169.09715,[M+H]+,20.0,test,CC(C)Cn1nccc1C(=O)O +558650,Cc1ncc(CO)c(CN)c1O,151.08659,[M+H-H2O]+,20.0,test,Cc1ncc(CO)c(CN)c1O +558651,Cc1ncc(CO)c(CN)c1O,151.08659,[M+H-H2O]+,20.0,test,Cc1ncc(CO)c(CN)c1O +558652,Cc1ncc(CO)c(CN)c1O,151.08659,[M+H-H2O]+,60.0,test,Cc1ncc(CO)c(CN)c1O +558653,Cc1ncc(CO)c(CN)c1O,151.08659,[M+H-H2O]+,20.0,test,Cc1ncc(CO)c(CN)c1O +558654,Cc1ncc(CO)c(CN)c1O,151.08659,[M+H-H2O]+,45.0,test,Cc1ncc(CO)c(CN)c1O +558655,Cc1ncc(CO)c(CN)c1O,169.09715,[M+H]+,20.0,test,Cc1ncc(CO)c(CN)c1O +558656,Cc1ncc(CO)c(CN)c1O,169.09715,[M+H]+,20.0,test,Cc1ncc(CO)c(CN)c1O +558657,Cc1ncc(CO)c(CN)c1O,169.09715,[M+H]+,60.0,test,Cc1ncc(CO)c(CN)c1O +558658,Cc1ncc(CO)c(CN)c1O,169.09715,[M+H]+,15.0,test,Cc1ncc(CO)c(CN)c1O +558659,Cc1ncc(CO)c(CN)c1O,169.09715,[M+H]+,20.0,test,Cc1ncc(CO)c(CN)c1O +558660,C#CC(C)(C)N1CNC(=S)NC1,184.09029,[M+H]+,20.0,test,C#CC(C)(C)N1CNC(=S)NC1 +558661,C#CC(C)(C)N1CNC(=S)NC1,184.09029,[M+H]+,20.0,test,C#CC(C)(C)N1CNC(=S)NC1 +558662,C#CC(C)(C)N1CNC(=S)NC1,184.09029,[M+H]+,60.0,test,C#CC(C)(C)N1CNC(=S)NC1 +558663,C#CC(C)(C)N1CNC(=S)NC1,184.09029,[M+H]+,15.0,test,C#CC(C)(C)N1CNC(=S)NC1 +558664,C#CC(C)(C)N1CNC(=S)NC1,184.09029,[M+H]+,20.0,test,C#CC(C)(C)N1CNC(=S)NC1 +558665,C#CC(C)(C)N1CNC(=S)NC1,184.09029,[M+H]+,20.0,test,C#CC(C)(C)N1CNC(=S)NC1 +558666,C#CC(C)(C)N1CNC(=S)NC1,184.09029,[M+H]+,20.0,test,C#CC(C)(C)N1CNC(=S)NC1 +558667,C#CC(C)(C)N1CNC(=S)NC1,184.09029,[M+H]+,60.0,test,C#CC(C)(C)N1CNC(=S)NC1 +558668,C#CC(C)(C)N1CNC(=S)NC1,184.09029,[M+H]+,15.0,test,C#CC(C)(C)N1CNC(=S)NC1 +558669,C#CC(C)(C)N1CNC(=S)NC1,184.09029,[M+H]+,20.0,test,C#CC(C)(C)N1CNC(=S)NC1 +558670,C#CC(C)(C)N1CNC(=S)NC1,184.09029,[M+H]+,60.0,test,C#CC(C)(C)N1CNC(=S)NC1 +558671,C#CC(C)(C)N1CNC(=S)NC1,184.09029,[M+H]+,15.0,test,C#CC(C)(C)N1CNC(=S)NC1 +558672,C#CC(C)(C)N1CNC(=S)NC1,184.09029,[M+H]+,20.0,test,C#CC(C)(C)N1CNC(=S)NC1 +558673,CCNc1nc(NC(C)C)nc(Cl)n1,216.10105,[M+H]+,20.0,test,CCNc1nc(Cl)nc(NC(C)C)n1 +558674,CCNc1nc(NC(C)C)nc(Cl)n1,216.10105,[M+H]+,20.0,test,CCNc1nc(Cl)nc(NC(C)C)n1 +558675,CCNc1nc(NC(C)C)nc(Cl)n1,216.10105,[M+H]+,60.0,test,CCNc1nc(Cl)nc(NC(C)C)n1 +558676,CCNc1nc(NC(C)C)nc(Cl)n1,216.10105,[M+H]+,20.0,test,CCNc1nc(Cl)nc(NC(C)C)n1 +558677,CCNc1nc(NC(C)C)nc(Cl)n1,216.10105,[M+H]+,45.0,test,CCNc1nc(Cl)nc(NC(C)C)n1 +558678,CCNc1nc(NC(C)C)nc(Cl)n1,216.10105,[M+H]+,60.0,test,CCNc1nc(Cl)nc(NC(C)C)n1 +558679,CCNc1nc(NC(C)C)nc(Cl)n1,216.10105,[M+H]+,20.0,test,CCNc1nc(Cl)nc(NC(C)C)n1 +558680,CCNc1nc(NC(C)C)nc(Cl)n1,216.10105,[M+H]+,45.0,test,CCNc1nc(Cl)nc(NC(C)C)n1 +558681,N=S1(=O)CCC2(CC1)CNCCO2,205.10052,[M+H]+,20.0,test,N=S1(=O)CCC2(CC1)CNCCO2 +558682,N=S1(=O)CCC2(CC1)CNCCO2,205.10052,[M+H]+,20.0,test,N=S1(=O)CCC2(CC1)CNCCO2 +558683,N=S1(=O)CCC2(CC1)CNCCO2,205.10052,[M+H]+,60.0,test,N=S1(=O)CCC2(CC1)CNCCO2 +558684,N=S1(=O)CCC2(CC1)CNCCO2,205.10052,[M+H]+,15.0,test,N=S1(=O)CCC2(CC1)CNCCO2 +558685,N=S1(=O)CCC2(CC1)CNCCO2,205.10052,[M+H]+,20.0,test,N=S1(=O)CCC2(CC1)CNCCO2 +558686,N=S1(=O)CCC2(CC1)CNCCO2,205.10052,[M+H]+,45.0,test,N=S1(=O)CCC2(CC1)CNCCO2 +558687,N=S1(=O)CCC2(CC1)CNCCO2,205.10052,[M+H]+,60.0,test,N=S1(=O)CCC2(CC1)CNCCO2 +558688,N=S1(=O)CCC2(CC1)CNCCO2,205.10052,[M+H]+,20.0,test,N=S1(=O)CCC2(CC1)CNCCO2 +558689,CC(N)=NCCCC[C@H](N)C(=O)O,188.13935,[M+H]+,20.0,test,CC(N)=NCCCC[C@H](N)C(=O)O +558690,CC(N)=NCCCC[C@H](N)C(=O)O,188.13935,[M+H]+,20.0,test,CC(N)=NCCCC[C@H](N)C(=O)O +558691,CC(N)=NCCCC[C@H](N)C(=O)O,188.13935,[M+H]+,60.0,test,CC(N)=NCCCC[C@H](N)C(=O)O +558692,CC(N)=NCCCC[C@H](N)C(=O)O,188.13935,[M+H]+,30.0,test,CC(N)=NCCCC[C@H](N)C(=O)O +558693,CC(N)=NCCCC[C@H](N)C(=O)O,188.13935,[M+H]+,20.0,test,CC(N)=NCCCC[C@H](N)C(=O)O +558694,CC[N+](CC)(CC)CC,130.15903,[M]+,20.0,test,CC[N+](CC)(CC)CC +558695,CC[N+](CC)(CC)CC,130.15903,[M]+,20.0,test,CC[N+](CC)(CC)CC +558696,CC[N+](CC)(CC)CC,130.15903,[M]+,60.0,test,CC[N+](CC)(CC)CC +558697,CC[N+](CC)(CC)CC,130.15903,[M]+,20.0,test,CC[N+](CC)(CC)CC +558698,CC[N+](CC)(CC)CC,130.15903,[M]+,45.0,test,CC[N+](CC)(CC)CC +558699,CC[N+](CC)(CC)CC,130.15903,[M]+,60.0,test,CC[N+](CC)(CC)CC +558700,CC[N+](CC)(CC)CC,130.15903,[M]+,20.0,test,CC[N+](CC)(CC)CC +558701,CC[N+](CC)(CC)CC,130.15903,[M]+,45.0,test,CC[N+](CC)(CC)CC +558702,O=Nc1c(O)[nH]c2c(Cl)c(Cl)ccc12,228.95771,[M-H]-,20.0,test,O=Nc1c(O)[nH]c2c(Cl)c(Cl)ccc12 +558703,O=Nc1c(O)[nH]c2c(Cl)c(Cl)ccc12,228.95771,[M-H]-,20.0,test,O=Nc1c(O)[nH]c2c(Cl)c(Cl)ccc12 +558704,O=Nc1c(O)[nH]c2c(Cl)c(Cl)ccc12,228.95771,[M-H]-,60.0,test,O=Nc1c(O)[nH]c2c(Cl)c(Cl)ccc12 +558705,O=Nc1c(O)[nH]c2c(Cl)c(Cl)ccc12,228.95771,[M-H]-,30.0,test,O=Nc1c(O)[nH]c2c(Cl)c(Cl)ccc12 +558706,O=Nc1c(O)[nH]c2c(Cl)c(Cl)ccc12,228.95771,[M-H]-,20.0,test,O=Nc1c(O)[nH]c2c(Cl)c(Cl)ccc12 +558707,COc1c(Br)cc(C(=O)O)cc1Br,306.86109,[M-H]-,20.0,test,COc1c(Br)cc(C(=O)O)cc1Br +558708,COc1c(Br)cc(C(=O)O)cc1Br,306.86109,[M-H]-,20.0,test,COc1c(Br)cc(C(=O)O)cc1Br +558709,COc1c(Br)cc(C(=O)O)cc1Br,306.86109,[M-H]-,60.0,test,COc1c(Br)cc(C(=O)O)cc1Br +558710,COc1c(Br)cc(C(=O)O)cc1Br,306.86109,[M-H]-,30.0,test,COc1c(Br)cc(C(=O)O)cc1Br +558711,COc1c(Br)cc(C(=O)O)cc1Br,306.86109,[M-H]-,20.0,test,COc1c(Br)cc(C(=O)O)cc1Br +558712,COc1c(F)c(C(=O)O)c(F)cc1,187.02122,[M-H]-,20.0,test,COc1ccc(F)c(C(=O)O)c1F +558713,COc1c(F)c(C(=O)O)c(F)cc1,187.02122,[M-H]-,20.0,test,COc1ccc(F)c(C(=O)O)c1F +558714,COc1c(F)c(C(=O)O)c(F)cc1,187.02122,[M-H]-,30.0,test,COc1ccc(F)c(C(=O)O)c1F +558715,COc1c(F)c(C(=O)O)c(F)cc1,187.02122,[M-H]-,20.0,test,COc1ccc(F)c(C(=O)O)c1F +558716,O=C(O)c1ccccc1OC(F)F,187.02122,[M-H]-,20.0,test,O=C(O)c1ccccc1OC(F)F +558717,O=C(O)c1ccccc1OC(F)F,187.02122,[M-H]-,20.0,test,O=C(O)c1ccccc1OC(F)F +558718,O=C(O)c1ccccc1OC(F)F,187.02122,[M-H]-,60.0,test,O=C(O)c1ccccc1OC(F)F +558719,O=C(O)c1ccccc1OC(F)F,187.02122,[M-H]-,15.0,test,O=C(O)c1ccccc1OC(F)F +558720,O=C(O)c1ccccc1OC(F)F,187.02122,[M-H]-,20.0,test,O=C(O)c1ccccc1OC(F)F +558721,O=C(O)c1ccccc1OC(F)F,187.02122,[M-H]-,60.0,test,O=C(O)c1ccccc1OC(F)F +558722,O=C(O)c1ccccc1OC(F)F,187.02122,[M-H]-,15.0,test,O=C(O)c1ccccc1OC(F)F +558723,O=C(O)c1ccccc1OC(F)F,187.02122,[M-H]-,20.0,test,O=C(O)c1ccccc1OC(F)F +558724,O=C(O)c1cc(OC(F)F)ccc1,187.02122,[M-H]-,20.0,test,O=C(O)c1cccc(OC(F)F)c1 +558725,O=C(O)c1cc(OC(F)F)ccc1,187.02122,[M-H]-,20.0,test,O=C(O)c1cccc(OC(F)F)c1 +558726,O=C(O)c1cc(OC(F)F)ccc1,187.02122,[M-H]-,60.0,test,O=C(O)c1cccc(OC(F)F)c1 +558727,O=C(O)c1cc(OC(F)F)ccc1,187.02122,[M-H]-,30.0,test,O=C(O)c1cccc(OC(F)F)c1 +558728,O=C(O)c1cc(OC(F)F)ccc1,187.02122,[M-H]-,20.0,test,O=C(O)c1cccc(OC(F)F)c1 +558729,O=C(O)c1cc(OC(F)F)ccc1,187.02122,[M-H]-,30.0,test,O=C(O)c1cccc(OC(F)F)c1 +558730,O=C(O)c1cc(OC(F)F)ccc1,187.02122,[M-H]-,20.0,test,O=C(O)c1cccc(OC(F)F)c1 +558731,O=C(O)c1c(C(F)(F)F)nc(C2CC2)s1,235.99986,[M-H]-,20.0,test,O=C(O)c1sc(C2CC2)nc1C(F)(F)F +558732,O=C(O)c1c(C(F)(F)F)nc(C2CC2)s1,235.99986,[M-H]-,20.0,test,O=C(O)c1sc(C2CC2)nc1C(F)(F)F +558733,O=C(O)c1c(C(F)(F)F)nc(C2CC2)s1,235.99986,[M-H]-,60.0,test,O=C(O)c1sc(C2CC2)nc1C(F)(F)F +558734,O=C(O)c1c(C(F)(F)F)nc(C2CC2)s1,235.99986,[M-H]-,15.0,test,O=C(O)c1sc(C2CC2)nc1C(F)(F)F +558735,O=C(O)c1c(C(F)(F)F)nc(C2CC2)s1,235.99986,[M-H]-,20.0,test,O=C(O)c1sc(C2CC2)nc1C(F)(F)F +558736,O=C(O)c1ccc(-c2ccn[nH]2)s1,193.00772,[M-H]-,20.0,test,O=C(O)c1ccc(-c2ccn[nH]2)s1 +558737,O=C(O)c1ccc(-c2ccn[nH]2)s1,193.00772,[M-H]-,20.0,test,O=C(O)c1ccc(-c2ccn[nH]2)s1 +558738,O=C(O)c1ccc(-c2ccn[nH]2)s1,193.00772,[M-H]-,60.0,test,O=C(O)c1ccc(-c2ccn[nH]2)s1 +558739,O=C(O)c1ccc(-c2ccn[nH]2)s1,193.00772,[M-H]-,15.0,test,O=C(O)c1ccc(-c2ccn[nH]2)s1 +558740,O=C(O)c1ccc(-c2ccn[nH]2)s1,193.00772,[M-H]-,20.0,test,O=C(O)c1ccc(-c2ccn[nH]2)s1 +558741,Cc1csc2c1ncnc2C(=O)O,193.00772,[M-H]-,20.0,test,Cc1csc2c(C(=O)O)ncnc12 +558742,Cc1csc2c1ncnc2C(=O)O,193.00772,[M-H]-,20.0,test,Cc1csc2c(C(=O)O)ncnc12 +558743,Cc1csc2c1ncnc2C(=O)O,193.00772,[M-H]-,60.0,test,Cc1csc2c(C(=O)O)ncnc12 +558744,Cc1csc2c1ncnc2C(=O)O,193.00772,[M-H]-,15.0,test,Cc1csc2c(C(=O)O)ncnc12 +558745,Cc1csc2c1ncnc2C(=O)O,193.00772,[M-H]-,20.0,test,Cc1csc2c(C(=O)O)ncnc12 +558746,O=C(O)c1n[nH]c(-c2cccs2)c1,193.00772,[M-H]-,20.0,test,O=C(O)c1cc(-c2cccs2)[nH]n1 +558747,O=C(O)c1n[nH]c(-c2cccs2)c1,193.00772,[M-H]-,20.0,test,O=C(O)c1cc(-c2cccs2)[nH]n1 +558748,O=C(O)c1n[nH]c(-c2cccs2)c1,193.00772,[M-H]-,60.0,test,O=C(O)c1cc(-c2cccs2)[nH]n1 +558749,O=C(O)c1n[nH]c(-c2cccs2)c1,193.00772,[M-H]-,15.0,test,O=C(O)c1cc(-c2cccs2)[nH]n1 +558750,O=C(O)c1n[nH]c(-c2cccs2)c1,193.00772,[M-H]-,20.0,test,O=C(O)c1cc(-c2cccs2)[nH]n1 +558751,O=C(O)c1n[nH]c(-c2cccs2)c1,193.00772,[M-H]-,60.0,test,O=C(O)c1cc(-c2cccs2)[nH]n1 +558752,O=C(O)c1n[nH]c(-c2cccs2)c1,193.00772,[M-H]-,15.0,test,O=C(O)c1cc(-c2cccs2)[nH]n1 +558753,O=C(O)c1n[nH]c(-c2cccs2)c1,193.00772,[M-H]-,20.0,test,O=C(O)c1cc(-c2cccs2)[nH]n1 +558754,Cc1nsc2c1cc(C(=O)O)cn2,193.00772,[M-H]-,20.0,test,Cc1nsc2ncc(C(=O)O)cc12 +558755,Cc1nsc2c1cc(C(=O)O)cn2,193.00772,[M-H]-,20.0,test,Cc1nsc2ncc(C(=O)O)cc12 +558756,Cc1nsc2c1cc(C(=O)O)cn2,193.00772,[M-H]-,60.0,test,Cc1nsc2ncc(C(=O)O)cc12 +558757,Cc1nsc2c1cc(C(=O)O)cn2,193.00772,[M-H]-,30.0,test,Cc1nsc2ncc(C(=O)O)cc12 +558758,Cc1nsc2c1cc(C(=O)O)cn2,193.00772,[M-H]-,20.0,test,Cc1nsc2ncc(C(=O)O)cc12 +558759,Cc1nsc2c1cc(C(=O)O)cn2,193.00772,[M-H]-,60.0,test,Cc1nsc2ncc(C(=O)O)cc12 +558760,Cc1nsc2c1cc(C(=O)O)cn2,193.00772,[M-H]-,30.0,test,Cc1nsc2ncc(C(=O)O)cc12 +558761,Cc1nsc2c1cc(C(=O)O)cn2,193.00772,[M-H]-,20.0,test,Cc1nsc2ncc(C(=O)O)cc12 +558762,Cc1nsc2c1cc(C(=O)O)cn2,195.02227,[M+H]+,20.0,test,Cc1nsc2ncc(C(=O)O)cc12 +558763,Cc1nsc2c1cc(C(=O)O)cn2,195.02227,[M+H]+,20.0,test,Cc1nsc2ncc(C(=O)O)cc12 +558764,Cc1nsc2c1cc(C(=O)O)cn2,195.02227,[M+H]+,60.0,test,Cc1nsc2ncc(C(=O)O)cc12 +558765,Cc1nsc2c1cc(C(=O)O)cn2,195.02227,[M+H]+,20.0,test,Cc1nsc2ncc(C(=O)O)cc12 +558766,Cc1nsc2c1cc(C(=O)O)cn2,195.02227,[M+H]+,45.0,test,Cc1nsc2ncc(C(=O)O)cc12 +558767,Cc1nsc2c1cc(C(=O)O)cn2,195.02227,[M+H]+,60.0,test,Cc1nsc2ncc(C(=O)O)cc12 +558768,Cc1nsc2c1cc(C(=O)O)cn2,195.02227,[M+H]+,20.0,test,Cc1nsc2ncc(C(=O)O)cc12 +558769,Cc1nsc2c1cc(C(=O)O)cn2,195.02227,[M+H]+,45.0,test,Cc1nsc2ncc(C(=O)O)cc12 +558770,O=C(O)c1ccc(-c2c[nH]nc2)s1,195.02227,[M+H]+,20.0,test,O=C(O)c1ccc(-c2cn[nH]c2)s1 +558771,O=C(O)c1ccc(-c2c[nH]nc2)s1,195.02227,[M+H]+,20.0,test,O=C(O)c1ccc(-c2cn[nH]c2)s1 +558772,O=C(O)c1ccc(-c2c[nH]nc2)s1,195.02227,[M+H]+,60.0,test,O=C(O)c1ccc(-c2cn[nH]c2)s1 +558773,O=C(O)c1ccc(-c2c[nH]nc2)s1,195.02227,[M+H]+,30.0,test,O=C(O)c1ccc(-c2cn[nH]c2)s1 +558774,O=C(O)c1ccc(-c2c[nH]nc2)s1,195.02227,[M+H]+,20.0,test,O=C(O)c1ccc(-c2cn[nH]c2)s1 +558775,O=C(O)c1n[nH]c(-c2cccs2)c1,195.02227,[M+H]+,20.0,test,O=C(O)c1cc(-c2cccs2)[nH]n1 +558776,O=C(O)c1n[nH]c(-c2cccs2)c1,195.02227,[M+H]+,20.0,test,O=C(O)c1cc(-c2cccs2)[nH]n1 +558777,O=C(O)c1n[nH]c(-c2cccs2)c1,195.02227,[M+H]+,60.0,test,O=C(O)c1cc(-c2cccs2)[nH]n1 +558778,O=C(O)c1n[nH]c(-c2cccs2)c1,195.02227,[M+H]+,15.0,test,O=C(O)c1cc(-c2cccs2)[nH]n1 +558779,O=C(O)c1n[nH]c(-c2cccs2)c1,195.02227,[M+H]+,20.0,test,O=C(O)c1cc(-c2cccs2)[nH]n1 +558780,O=C(O)c1n[nH]c(-c2cccs2)c1,195.02227,[M+H]+,45.0,test,O=C(O)c1cc(-c2cccs2)[nH]n1 +558781,O=C(O)c1n[nH]c(-c2cccs2)c1,195.02227,[M+H]+,60.0,test,O=C(O)c1cc(-c2cccs2)[nH]n1 +558782,O=C(O)c1n[nH]c(-c2cccs2)c1,195.02227,[M+H]+,20.0,test,O=C(O)c1cc(-c2cccs2)[nH]n1 +558783,O=C(O)c1ccc(-c2c[nH]nc2)s1,195.02227,[M+H]+,30.0,test,O=C(O)c1ccc(-c2cn[nH]c2)s1 +558784,O=C(O)c1ccc(-c2c[nH]nc2)s1,195.02227,[M+H]+,30.0,test,O=C(O)c1ccc(-c2cn[nH]c2)s1 +558785,O=C(O)c1ccc(-c2c[nH]nc2)s1,195.02227,[M+H]+,60.0,test,O=C(O)c1ccc(-c2cn[nH]c2)s1 +558786,O=C(O)c1ccc(-c2c[nH]nc2)s1,195.02227,[M+H]+,20.0,test,O=C(O)c1ccc(-c2cn[nH]c2)s1 +558787,O=C(O)c1ccc(-c2c[nH]nc2)s1,195.02227,[M+H]+,30.0,test,O=C(O)c1ccc(-c2cn[nH]c2)s1 +558788,O=C(O)c1ccc(-c2ccn[nH]2)s1,195.02227,[M+H]+,20.0,test,O=C(O)c1ccc(-c2ccn[nH]2)s1 +558789,O=C(O)c1ccc(-c2ccn[nH]2)s1,195.02227,[M+H]+,20.0,test,O=C(O)c1ccc(-c2ccn[nH]2)s1 +558790,O=C(O)c1ccc(-c2ccn[nH]2)s1,195.02227,[M+H]+,60.0,test,O=C(O)c1ccc(-c2ccn[nH]2)s1 +558791,O=C(O)c1ccc(-c2ccn[nH]2)s1,195.02227,[M+H]+,30.0,test,O=C(O)c1ccc(-c2ccn[nH]2)s1 +558792,O=C(O)c1ccc(-c2ccn[nH]2)s1,195.02227,[M+H]+,20.0,test,O=C(O)c1ccc(-c2ccn[nH]2)s1 +558793,O=C(O)c1ccc(-c2ccn[nH]2)s1,195.02227,[M+H]+,60.0,test,O=C(O)c1ccc(-c2ccn[nH]2)s1 +558794,O=C(O)c1ccc(-c2ccn[nH]2)s1,195.02227,[M+H]+,30.0,test,O=C(O)c1ccc(-c2ccn[nH]2)s1 +558795,O=C(O)c1ccc(-c2ccn[nH]2)s1,195.02227,[M+H]+,20.0,test,O=C(O)c1ccc(-c2ccn[nH]2)s1 +558796,Cc1csc2c1ncnc2C(=O)O,195.02227,[M+H]+,20.0,test,Cc1csc2c(C(=O)O)ncnc12 +558797,Cc1csc2c1ncnc2C(=O)O,195.02227,[M+H]+,20.0,test,Cc1csc2c(C(=O)O)ncnc12 +558798,Cc1csc2c1ncnc2C(=O)O,195.02227,[M+H]+,60.0,test,Cc1csc2c(C(=O)O)ncnc12 +558799,Cc1csc2c1ncnc2C(=O)O,195.02227,[M+H]+,30.0,test,Cc1csc2c(C(=O)O)ncnc12 +558800,Cc1csc2c1ncnc2C(=O)O,195.02227,[M+H]+,20.0,test,Cc1csc2c(C(=O)O)ncnc12 +558801,Cc1csc2c1ncnc2C(=O)O,195.02227,[M+H]+,60.0,test,Cc1csc2c(C(=O)O)ncnc12 +558802,Cc1csc2c1ncnc2C(=O)O,195.02227,[M+H]+,30.0,test,Cc1csc2c(C(=O)O)ncnc12 +558803,Cc1csc2c1ncnc2C(=O)O,195.02227,[M+H]+,20.0,test,Cc1csc2c(C(=O)O)ncnc12 +558804,O=C(O)c1ccc(-c2ccn[nH]2)s1,195.02227,[M+H]+,20.0,test,O=C(O)c1ccc(-c2ccn[nH]2)s1 +558805,O=C(O)c1ccc(-c2ccn[nH]2)s1,195.02227,[M+H]+,20.0,test,O=C(O)c1ccc(-c2ccn[nH]2)s1 +558806,O=C(O)c1ccc(-c2ccn[nH]2)s1,195.02227,[M+H]+,60.0,test,O=C(O)c1ccc(-c2ccn[nH]2)s1 +558807,O=C(O)c1ccc(-c2ccn[nH]2)s1,195.02227,[M+H]+,30.0,test,O=C(O)c1ccc(-c2ccn[nH]2)s1 +558808,O=C(O)c1ccc(-c2ccn[nH]2)s1,195.02227,[M+H]+,20.0,test,O=C(O)c1ccc(-c2ccn[nH]2)s1 +558809,O=C(O)c1ccc(-c2ccn[nH]2)s1,195.02227,[M+H]+,60.0,test,O=C(O)c1ccc(-c2ccn[nH]2)s1 +558810,O=C(O)c1ccc(-c2ccn[nH]2)s1,195.02227,[M+H]+,30.0,test,O=C(O)c1ccc(-c2ccn[nH]2)s1 +558811,O=C(O)c1ccc(-c2ccn[nH]2)s1,195.02227,[M+H]+,20.0,test,O=C(O)c1ccc(-c2ccn[nH]2)s1 +558812,O=C(O)c1ccc(-c2ccn[nH]2)s1,195.02227,[M+H]+,20.0,test,O=C(O)c1ccc(-c2ccn[nH]2)s1 +558813,O=C(O)c1ccc(-c2ccn[nH]2)s1,195.02227,[M+H]+,20.0,test,O=C(O)c1ccc(-c2ccn[nH]2)s1 +558814,O=C(O)c1ccc(-c2ccn[nH]2)s1,195.02227,[M+H]+,60.0,test,O=C(O)c1ccc(-c2ccn[nH]2)s1 +558815,O=C(O)c1ccc(-c2ccn[nH]2)s1,195.02227,[M+H]+,30.0,test,O=C(O)c1ccc(-c2ccn[nH]2)s1 +558816,O=C(O)c1ccc(-c2ccn[nH]2)s1,195.02227,[M+H]+,20.0,test,O=C(O)c1ccc(-c2ccn[nH]2)s1 +558817,O=C(O)c1ccc(-c2ccn[nH]2)s1,195.02227,[M+H]+,60.0,test,O=C(O)c1ccc(-c2ccn[nH]2)s1 +558818,O=C(O)c1ccc(-c2ccn[nH]2)s1,195.02227,[M+H]+,30.0,test,O=C(O)c1ccc(-c2ccn[nH]2)s1 +558819,O=C(O)c1ccc(-c2ccn[nH]2)s1,195.02227,[M+H]+,20.0,test,O=C(O)c1ccc(-c2ccn[nH]2)s1 +558820,O=C(O)c1cc(C2CC2)c(Cl)s1,200.97825,[M-H]-,20.0,test,O=C(O)c1cc(C2CC2)c(Cl)s1 +558821,O=C(O)c1cc(C2CC2)c(Cl)s1,200.97825,[M-H]-,20.0,test,O=C(O)c1cc(C2CC2)c(Cl)s1 +558822,O=C(O)c1cc(C2CC2)c(Cl)s1,200.97825,[M-H]-,15.0,test,O=C(O)c1cc(C2CC2)c(Cl)s1 +558823,O=C(O)c1cc(C2CC2)c(Cl)s1,200.97825,[M-H]-,20.0,test,O=C(O)c1cc(C2CC2)c(Cl)s1 +558824,NC(C(=O)O)c1c(F)ccc(F)c1,232.04269,[M+FA]-,20.0,test,NC(C(=O)O)c1cc(F)ccc1F +558825,NC(C(=O)O)c1c(F)ccc(F)c1,232.04269,[M+FA]-,20.0,test,NC(C(=O)O)c1cc(F)ccc1F +558826,NC(C(=O)O)c1c(F)ccc(F)c1,232.04269,[M+FA]-,60.0,test,NC(C(=O)O)c1cc(F)ccc1F +558827,NC(C(=O)O)c1c(F)ccc(F)c1,232.04269,[M+FA]-,15.0,test,NC(C(=O)O)c1cc(F)ccc1F +558828,NC(C(=O)O)c1c(F)ccc(F)c1,232.04269,[M+FA]-,20.0,test,NC(C(=O)O)c1cc(F)ccc1F +558829,Cc1cc(C(=O)O)ncc1C(F)F,188.05176,[M+H]+,20.0,test,Cc1cc(C(=O)O)ncc1C(F)F +558830,Cc1cc(C(=O)O)ncc1C(F)F,188.05176,[M+H]+,20.0,test,Cc1cc(C(=O)O)ncc1C(F)F +558831,Cc1cc(C(=O)O)ncc1C(F)F,188.05176,[M+H]+,60.0,test,Cc1cc(C(=O)O)ncc1C(F)F +558832,Cc1cc(C(=O)O)ncc1C(F)F,188.05176,[M+H]+,30.0,test,Cc1cc(C(=O)O)ncc1C(F)F +558833,Cc1cc(C(=O)O)ncc1C(F)F,188.05176,[M+H]+,20.0,test,Cc1cc(C(=O)O)ncc1C(F)F +558834,Cc1cc(C(=O)O)ncc1C(F)F,188.05176,[M+H]+,60.0,test,Cc1cc(C(=O)O)ncc1C(F)F +558835,Cc1cc(C(=O)O)ncc1C(F)F,188.05176,[M+H]+,30.0,test,Cc1cc(C(=O)O)ncc1C(F)F +558836,Cc1cc(C(=O)O)ncc1C(F)F,188.05176,[M+H]+,20.0,test,Cc1cc(C(=O)O)ncc1C(F)F +558837,O=C(O)c1c(C(F)F)nc(C2CC2)o1,202.03212,[M-H]-,20.0,test,O=C(O)c1oc(C2CC2)nc1C(F)F +558838,O=C(O)c1c(C(F)F)nc(C2CC2)o1,202.03212,[M-H]-,20.0,test,O=C(O)c1oc(C2CC2)nc1C(F)F +558839,O=C(O)c1c(C(F)F)nc(C2CC2)o1,202.03212,[M-H]-,60.0,test,O=C(O)c1oc(C2CC2)nc1C(F)F +558840,O=C(O)c1c(C(F)F)nc(C2CC2)o1,202.03212,[M-H]-,15.0,test,O=C(O)c1oc(C2CC2)nc1C(F)F +558841,O=C(O)c1c(C(F)F)nc(C2CC2)o1,202.03212,[M-H]-,20.0,test,O=C(O)c1oc(C2CC2)nc1C(F)F +558842,O=C(O)c1c(C(F)F)nc(C2CC2)o1,202.03212,[M-H]-,60.0,test,O=C(O)c1oc(C2CC2)nc1C(F)F +558843,O=C(O)c1c(C(F)F)nc(C2CC2)o1,202.03212,[M-H]-,15.0,test,O=C(O)c1oc(C2CC2)nc1C(F)F +558844,O=C(O)c1c(C(F)F)nc(C2CC2)o1,202.03212,[M-H]-,20.0,test,O=C(O)c1oc(C2CC2)nc1C(F)F +558845,O=C(O)c1cc(=O)n(CC(F)F)cc1,202.03212,[M-H]-,20.0,test,O=C(O)c1ccn(CC(F)F)c(=O)c1 +558846,O=C(O)c1cc(=O)n(CC(F)F)cc1,202.03212,[M-H]-,20.0,test,O=C(O)c1ccn(CC(F)F)c(=O)c1 +558847,O=C(O)c1cc(=O)n(CC(F)F)cc1,202.03212,[M-H]-,60.0,test,O=C(O)c1ccn(CC(F)F)c(=O)c1 +558848,O=C(O)c1cc(=O)n(CC(F)F)cc1,202.03212,[M-H]-,30.0,test,O=C(O)c1ccn(CC(F)F)c(=O)c1 +558849,O=C(O)c1cc(=O)n(CC(F)F)cc1,202.03212,[M-H]-,20.0,test,O=C(O)c1ccn(CC(F)F)c(=O)c1 +558850,O=C(O)c1cc(=O)n(CC(F)F)cc1,202.03212,[M-H]-,60.0,test,O=C(O)c1ccn(CC(F)F)c(=O)c1 +558851,O=C(O)c1cc(=O)n(CC(F)F)cc1,202.03212,[M-H]-,30.0,test,O=C(O)c1ccn(CC(F)F)c(=O)c1 +558852,O=C(O)c1cc(=O)n(CC(F)F)cc1,202.03212,[M-H]-,20.0,test,O=C(O)c1ccn(CC(F)F)c(=O)c1 +558853,O=C(O)c1c(C(F)F)nc(C2CC2)o1,204.04668,[M+H]+,20.0,test,O=C(O)c1oc(C2CC2)nc1C(F)F +558854,O=C(O)c1c(C(F)F)nc(C2CC2)o1,204.04668,[M+H]+,20.0,test,O=C(O)c1oc(C2CC2)nc1C(F)F +558855,O=C(O)c1c(C(F)F)nc(C2CC2)o1,204.04668,[M+H]+,60.0,test,O=C(O)c1oc(C2CC2)nc1C(F)F +558856,O=C(O)c1c(C(F)F)nc(C2CC2)o1,204.04668,[M+H]+,30.0,test,O=C(O)c1oc(C2CC2)nc1C(F)F +558857,O=C(O)c1c(C(F)F)nc(C2CC2)o1,204.04668,[M+H]+,20.0,test,O=C(O)c1oc(C2CC2)nc1C(F)F +558858,O=C(O)c1cc(=O)n(CC(F)F)cc1,204.04668,[M+H]+,20.0,test,O=C(O)c1ccn(CC(F)F)c(=O)c1 +558859,O=C(O)c1cc(=O)n(CC(F)F)cc1,204.04668,[M+H]+,20.0,test,O=C(O)c1ccn(CC(F)F)c(=O)c1 +558860,O=C(O)c1cc(=O)n(CC(F)F)cc1,204.04668,[M+H]+,60.0,test,O=C(O)c1ccn(CC(F)F)c(=O)c1 +558861,O=C(O)c1cc(=O)n(CC(F)F)cc1,204.04668,[M+H]+,20.0,test,O=C(O)c1ccn(CC(F)F)c(=O)c1 +558862,O=C(O)c1cc(=O)n(CC(F)F)cc1,204.04668,[M+H]+,45.0,test,O=C(O)c1ccn(CC(F)F)c(=O)c1 +558863,O=S(=O)(O)Oc1c[nH]c2ccccc12,212.0023,[M-H]-,20.0,test,O=S(=O)(O)Oc1c[nH]c2ccccc12 +558864,O=S(=O)(O)Oc1c[nH]c2ccccc12,212.0023,[M-H]-,20.0,test,O=S(=O)(O)Oc1c[nH]c2ccccc12 +558865,O=S(=O)(O)Oc1c[nH]c2ccccc12,212.0023,[M-H]-,60.0,test,O=S(=O)(O)Oc1c[nH]c2ccccc12 +558866,O=S(=O)(O)Oc1c[nH]c2ccccc12,212.0023,[M-H]-,30.0,test,O=S(=O)(O)Oc1c[nH]c2ccccc12 +558867,O=S(=O)(O)Oc1c[nH]c2ccccc12,212.0023,[M-H]-,20.0,test,O=S(=O)(O)Oc1c[nH]c2ccccc12 +558868,NC(N)=N/N=C/c1c(Cl)c(Cl)ccc1,275.0108,[M+FA]-,20.0,test,NC(N)=N/N=C/c1cccc(Cl)c1Cl +558869,NC(N)=N/N=C/c1c(Cl)c(Cl)ccc1,275.0108,[M+FA]-,20.0,test,NC(N)=N/N=C/c1cccc(Cl)c1Cl +558870,NC(N)=N/N=C/c1c(Cl)c(Cl)ccc1,275.0108,[M+FA]-,60.0,test,NC(N)=N/N=C/c1cccc(Cl)c1Cl +558871,NC(N)=N/N=C/c1c(Cl)c(Cl)ccc1,275.0108,[M+FA]-,15.0,test,NC(N)=N/N=C/c1cccc(Cl)c1Cl +558872,NC(N)=N/N=C/c1c(Cl)c(Cl)ccc1,275.0108,[M+FA]-,20.0,test,NC(N)=N/N=C/c1cccc(Cl)c1Cl +558873,NC(N)=N/N=C/c1c(Cl)cccc1Cl,231.01988,[M+H]+,20.0,test,NC(N)=N/N=C/c1c(Cl)cccc1Cl +558874,NC(N)=N/N=C/c1c(Cl)cccc1Cl,231.01988,[M+H]+,20.0,test,NC(N)=N/N=C/c1c(Cl)cccc1Cl +558875,NC(N)=N/N=C/c1c(Cl)cccc1Cl,231.01988,[M+H]+,60.0,test,NC(N)=N/N=C/c1c(Cl)cccc1Cl +558876,NC(N)=N/N=C/c1c(Cl)cccc1Cl,231.01988,[M+H]+,30.0,test,NC(N)=N/N=C/c1c(Cl)cccc1Cl +558877,NC(N)=N/N=C/c1c(Cl)cccc1Cl,231.01988,[M+H]+,20.0,test,NC(N)=N/N=C/c1c(Cl)cccc1Cl +558878,NC(N)=N/N=C/c1c(Cl)c(Cl)ccc1,231.01988,[M+H]+,45.0,test,NC(N)=N/N=C/c1cccc(Cl)c1Cl +558879,NC(N)=N/N=C/c1c(Cl)c(Cl)ccc1,231.01988,[M+H]+,45.0,test,NC(N)=N/N=C/c1cccc(Cl)c1Cl +558880,NC(N)=N/N=C/c1c(Cl)c(Cl)ccc1,231.01988,[M+H]+,20.0,test,NC(N)=N/N=C/c1cccc(Cl)c1Cl +558881,NC(N)=N/N=C/c1c(Cl)c(Cl)ccc1,231.01988,[M+H]+,60.0,test,NC(N)=N/N=C/c1cccc(Cl)c1Cl +558882,NC(N)=N/N=C/c1c(Cl)c(Cl)ccc1,231.01988,[M+H]+,45.0,test,NC(N)=N/N=C/c1cccc(Cl)c1Cl +558883,NC(N)=N/N=C/c1c(Cl)cccc1Cl,231.01988,[M+H]+,20.0,test,NC(N)=N/N=C/c1c(Cl)cccc1Cl +558884,NC(N)=N/N=C/c1c(Cl)cccc1Cl,231.01988,[M+H]+,20.0,test,NC(N)=N/N=C/c1c(Cl)cccc1Cl +558885,NC(N)=N/N=C/c1c(Cl)cccc1Cl,231.01988,[M+H]+,60.0,test,NC(N)=N/N=C/c1c(Cl)cccc1Cl +558886,NC(N)=N/N=C/c1c(Cl)cccc1Cl,231.01988,[M+H]+,30.0,test,NC(N)=N/N=C/c1c(Cl)cccc1Cl +558887,NC(N)=N/N=C/c1c(Cl)cccc1Cl,231.01988,[M+H]+,20.0,test,NC(N)=N/N=C/c1c(Cl)cccc1Cl +558888,NC(N)=N/N=C/c1c(Cl)cccc1Cl,231.01988,[M+H]+,60.0,test,NC(N)=N/N=C/c1c(Cl)cccc1Cl +558889,NC(N)=N/N=C/c1c(Cl)cccc1Cl,231.01988,[M+H]+,30.0,test,NC(N)=N/N=C/c1c(Cl)cccc1Cl +558890,NC(N)=N/N=C/c1c(Cl)cccc1Cl,231.01988,[M+H]+,20.0,test,NC(N)=N/N=C/c1c(Cl)cccc1Cl +558891,O=C(O)C1CC(=O)N(c2nccs2)C1,211.01829,[M-H]-,20.0,test,O=C(O)C1CC(=O)N(c2nccs2)C1 +558892,O=C(O)C1CC(=O)N(c2nccs2)C1,211.01829,[M-H]-,20.0,test,O=C(O)C1CC(=O)N(c2nccs2)C1 +558893,O=C(O)C1CC(=O)N(c2nccs2)C1,211.01829,[M-H]-,60.0,test,O=C(O)C1CC(=O)N(c2nccs2)C1 +558894,O=C(O)C1CC(=O)N(c2nccs2)C1,211.01829,[M-H]-,30.0,test,O=C(O)C1CC(=O)N(c2nccs2)C1 +558895,O=C(O)C1CC(=O)N(c2nccs2)C1,211.01829,[M-H]-,20.0,test,O=C(O)C1CC(=O)N(c2nccs2)C1 +558896,O=C(O)C1CC(=O)N(c2nccs2)C1,195.02228,[M+H-H2O]+,30.0,test,O=C(O)C1CC(=O)N(c2nccs2)C1 +558897,O=C(O)C1CC(=O)N(c2nccs2)C1,195.02228,[M+H-H2O]+,30.0,test,O=C(O)C1CC(=O)N(c2nccs2)C1 +558898,O=C(O)C1CC(=O)N(c2nccs2)C1,195.02228,[M+H-H2O]+,20.0,test,O=C(O)C1CC(=O)N(c2nccs2)C1 +558899,O=C(O)C1CC(=O)N(c2nccs2)C1,195.02228,[M+H-H2O]+,60.0,test,O=C(O)C1CC(=O)N(c2nccs2)C1 +558900,O=C(O)C1CC(=O)N(c2nccs2)C1,195.02228,[M+H-H2O]+,30.0,test,O=C(O)C1CC(=O)N(c2nccs2)C1 +558901,O=C(O)C1CC(=O)N(c2nccs2)C1,213.03284,[M+H]+,20.0,test,O=C(O)C1CC(=O)N(c2nccs2)C1 +558902,O=C(O)C1CC(=O)N(c2nccs2)C1,213.03284,[M+H]+,20.0,test,O=C(O)C1CC(=O)N(c2nccs2)C1 +558903,O=C(O)C1CC(=O)N(c2nccs2)C1,213.03284,[M+H]+,60.0,test,O=C(O)C1CC(=O)N(c2nccs2)C1 +558904,O=C(O)C1CC(=O)N(c2nccs2)C1,213.03284,[M+H]+,20.0,test,O=C(O)C1CC(=O)N(c2nccs2)C1 +558905,O=C(O)C1CC(=O)N(c2nccs2)C1,213.03284,[M+H]+,45.0,test,O=C(O)C1CC(=O)N(c2nccs2)C1 +558906,O=C(O)C1CC(=O)N(c2nccs2)C1,213.03284,[M+H]+,60.0,test,O=C(O)C1CC(=O)N(c2nccs2)C1 +558907,O=C(O)C1CC(=O)N(c2nccs2)C1,213.03284,[M+H]+,20.0,test,O=C(O)C1CC(=O)N(c2nccs2)C1 +558908,O=C(O)C1CC(=O)N(c2nccs2)C1,213.03284,[M+H]+,45.0,test,O=C(O)C1CC(=O)N(c2nccs2)C1 +558909,O=C1CN(c2ccccc2)S(=O)(=O)N1,211.01829,[M-H]-,20.0,test,O=C1CN(c2ccccc2)S(=O)(=O)N1 +558910,O=C1CN(c2ccccc2)S(=O)(=O)N1,211.01829,[M-H]-,20.0,test,O=C1CN(c2ccccc2)S(=O)(=O)N1 +558911,O=C1CN(c2ccccc2)S(=O)(=O)N1,211.01829,[M-H]-,60.0,test,O=C1CN(c2ccccc2)S(=O)(=O)N1 +558912,O=C1CN(c2ccccc2)S(=O)(=O)N1,211.01829,[M-H]-,30.0,test,O=C1CN(c2ccccc2)S(=O)(=O)N1 +558913,O=C1CN(c2ccccc2)S(=O)(=O)N1,211.01829,[M-H]-,20.0,test,O=C1CN(c2ccccc2)S(=O)(=O)N1 +558914,O=C1CN(c2ccccc2)S(=O)(=O)N1,211.01829,[M-H]-,60.0,test,O=C1CN(c2ccccc2)S(=O)(=O)N1 +558915,O=C1CN(c2ccccc2)S(=O)(=O)N1,211.01829,[M-H]-,30.0,test,O=C1CN(c2ccccc2)S(=O)(=O)N1 +558916,O=C1CN(c2ccccc2)S(=O)(=O)N1,211.01829,[M-H]-,20.0,test,O=C1CN(c2ccccc2)S(=O)(=O)N1 +558917,NS(=O)(=O)Cc1noc2ccccc12,211.01829,[M-H]-,20.0,test,NS(=O)(=O)Cc1noc2ccccc12 +558918,NS(=O)(=O)Cc1noc2ccccc12,211.01829,[M-H]-,20.0,test,NS(=O)(=O)Cc1noc2ccccc12 +558919,NS(=O)(=O)Cc1noc2ccccc12,211.01829,[M-H]-,60.0,test,NS(=O)(=O)Cc1noc2ccccc12 +558920,NS(=O)(=O)Cc1noc2ccccc12,211.01829,[M-H]-,15.0,test,NS(=O)(=O)Cc1noc2ccccc12 +558921,NS(=O)(=O)Cc1noc2ccccc12,211.01829,[M-H]-,20.0,test,NS(=O)(=O)Cc1noc2ccccc12 +558922,NS(=O)(=O)Cc1noc2ccccc12,246.99496,[M+Cl]-,45.0,test,NS(=O)(=O)Cc1noc2ccccc12 +558923,NS(=O)(=O)Cc1noc2ccccc12,246.99496,[M+Cl]-,45.0,test,NS(=O)(=O)Cc1noc2ccccc12 +558924,NS(=O)(=O)Cc1noc2ccccc12,246.99496,[M+Cl]-,20.0,test,NS(=O)(=O)Cc1noc2ccccc12 +558925,NS(=O)(=O)Cc1noc2ccccc12,246.99496,[M+Cl]-,60.0,test,NS(=O)(=O)Cc1noc2ccccc12 +558926,NS(=O)(=O)Cc1noc2ccccc12,246.99496,[M+Cl]-,45.0,test,NS(=O)(=O)Cc1noc2ccccc12 +558927,N#Cc1c(S(=O)(=O)NCCC(=O)O)ccs1,258.98527,[M-H]-,20.0,test,N#Cc1sccc1S(=O)(=O)NCCC(=O)O +558928,N#Cc1c(S(=O)(=O)NCCC(=O)O)ccs1,258.98527,[M-H]-,20.0,test,N#Cc1sccc1S(=O)(=O)NCCC(=O)O +558929,N#Cc1c(S(=O)(=O)NCCC(=O)O)ccs1,258.98527,[M-H]-,60.0,test,N#Cc1sccc1S(=O)(=O)NCCC(=O)O +558930,N#Cc1c(S(=O)(=O)NCCC(=O)O)ccs1,258.98527,[M-H]-,30.0,test,N#Cc1sccc1S(=O)(=O)NCCC(=O)O +558931,N#Cc1c(S(=O)(=O)NCCC(=O)O)ccs1,258.98527,[M-H]-,20.0,test,N#Cc1sccc1S(=O)(=O)NCCC(=O)O +558932,N#Cc1c(S(=O)(=O)NCCC(=O)O)ccs1,258.98527,[M-H]-,60.0,test,N#Cc1sccc1S(=O)(=O)NCCC(=O)O +558933,N#Cc1c(S(=O)(=O)NCCC(=O)O)ccs1,258.98527,[M-H]-,30.0,test,N#Cc1sccc1S(=O)(=O)NCCC(=O)O +558934,N#Cc1c(S(=O)(=O)NCCC(=O)O)ccs1,258.98527,[M-H]-,20.0,test,N#Cc1sccc1S(=O)(=O)NCCC(=O)O +558935,NNC(=O)CSc1ccccc1[N+](=O)[O-],228.04374,[M+H]+,20.0,test,NNC(=O)CSc1ccccc1[N+](=O)[O-] +558936,NNC(=O)CSc1ccccc1[N+](=O)[O-],228.04374,[M+H]+,20.0,test,NNC(=O)CSc1ccccc1[N+](=O)[O-] +558937,NNC(=O)CSc1ccccc1[N+](=O)[O-],228.04374,[M+H]+,60.0,test,NNC(=O)CSc1ccccc1[N+](=O)[O-] +558938,NNC(=O)CSc1ccccc1[N+](=O)[O-],228.04374,[M+H]+,15.0,test,NNC(=O)CSc1ccccc1[N+](=O)[O-] +558939,NNC(=O)CSc1ccccc1[N+](=O)[O-],228.04374,[M+H]+,20.0,test,NNC(=O)CSc1ccccc1[N+](=O)[O-] +558940,CC(=O)c1ccccc1N,136.07569,[M+H]+,20.0,test,CC(=O)c1ccccc1N +558941,CC(=O)c1ccccc1N,136.07569,[M+H]+,20.0,test,CC(=O)c1ccccc1N +558942,CC(=O)c1ccccc1N,136.07569,[M+H]+,60.0,test,CC(=O)c1ccccc1N +558943,CC(=O)c1ccccc1N,136.07569,[M+H]+,30.0,test,CC(=O)c1ccccc1N +558944,CC(=O)c1ccccc1N,136.07569,[M+H]+,20.0,test,CC(=O)c1ccccc1N +558945,CSc1ncc(Br)c(NCc2nnc(C)o2)n1,315.98622,[M+H]+,20.0,test,CSc1ncc(Br)c(NCc2nnc(C)o2)n1 +558946,CSc1ncc(Br)c(NCc2nnc(C)o2)n1,315.98622,[M+H]+,20.0,test,CSc1ncc(Br)c(NCc2nnc(C)o2)n1 +558947,CSc1ncc(Br)c(NCc2nnc(C)o2)n1,315.98622,[M+H]+,60.0,test,CSc1ncc(Br)c(NCc2nnc(C)o2)n1 +558948,CSc1ncc(Br)c(NCc2nnc(C)o2)n1,315.98622,[M+H]+,30.0,test,CSc1ncc(Br)c(NCc2nnc(C)o2)n1 +558949,CSc1ncc(Br)c(NCc2nnc(C)o2)n1,315.98622,[M+H]+,20.0,test,CSc1ncc(Br)c(NCc2nnc(C)o2)n1 +558950,CSc1ncc(Br)c(NCc2nnc(C)o2)n1,315.98622,[M+H]+,20.0,test,CSc1ncc(Br)c(NCc2nnc(C)o2)n1 +558951,CSc1ncc(Br)c(NCc2nnc(C)o2)n1,315.98622,[M+H]+,20.0,test,CSc1ncc(Br)c(NCc2nnc(C)o2)n1 +558952,CSc1ncc(Br)c(NCc2nnc(C)o2)n1,315.98622,[M+H]+,60.0,test,CSc1ncc(Br)c(NCc2nnc(C)o2)n1 +558953,CSc1ncc(Br)c(NCc2nnc(C)o2)n1,315.98622,[M+H]+,30.0,test,CSc1ncc(Br)c(NCc2nnc(C)o2)n1 +558954,CSc1ncc(Br)c(NCc2nnc(C)o2)n1,315.98622,[M+H]+,20.0,test,CSc1ncc(Br)c(NCc2nnc(C)o2)n1 +558955,CSc1ncc(Br)c(NCc2nnc(C)o2)n1,315.98622,[M+H]+,60.0,test,CSc1ncc(Br)c(NCc2nnc(C)o2)n1 +558956,CSc1ncc(Br)c(NCc2nnc(C)o2)n1,315.98622,[M+H]+,30.0,test,CSc1ncc(Br)c(NCc2nnc(C)o2)n1 +558957,CSc1ncc(Br)c(NCc2nnc(C)o2)n1,315.98622,[M+H]+,20.0,test,CSc1ncc(Br)c(NCc2nnc(C)o2)n1 +558958,O=[N+]([O-])NC1=NCCN1Cc1cnc(Cl)cc1,254.04503,[M-H]-,20.0,test,O=[N+]([O-])NC1=NCCN1Cc1ccc(Cl)nc1 +558959,O=[N+]([O-])NC1=NCCN1Cc1cnc(Cl)cc1,254.04503,[M-H]-,20.0,test,O=[N+]([O-])NC1=NCCN1Cc1ccc(Cl)nc1 +558960,O=[N+]([O-])NC1=NCCN1Cc1cnc(Cl)cc1,254.04503,[M-H]-,60.0,test,O=[N+]([O-])NC1=NCCN1Cc1ccc(Cl)nc1 +558961,O=[N+]([O-])NC1=NCCN1Cc1cnc(Cl)cc1,254.04503,[M-H]-,30.0,test,O=[N+]([O-])NC1=NCCN1Cc1ccc(Cl)nc1 +558962,O=[N+]([O-])NC1=NCCN1Cc1cnc(Cl)cc1,254.04503,[M-H]-,20.0,test,O=[N+]([O-])NC1=NCCN1Cc1ccc(Cl)nc1 +558963,O=[N+]([O-])NC1=NCCN1Cc1cnc(Cl)cc1,256.05958,[M+H]+,20.0,test,O=[N+]([O-])NC1=NCCN1Cc1ccc(Cl)nc1 +558964,O=[N+]([O-])NC1=NCCN1Cc1cnc(Cl)cc1,256.05958,[M+H]+,20.0,test,O=[N+]([O-])NC1=NCCN1Cc1ccc(Cl)nc1 +558965,O=[N+]([O-])NC1=NCCN1Cc1cnc(Cl)cc1,256.05958,[M+H]+,60.0,test,O=[N+]([O-])NC1=NCCN1Cc1ccc(Cl)nc1 +558966,O=[N+]([O-])NC1=NCCN1Cc1cnc(Cl)cc1,256.05958,[M+H]+,15.0,test,O=[N+]([O-])NC1=NCCN1Cc1ccc(Cl)nc1 +558967,O=[N+]([O-])NC1=NCCN1Cc1cnc(Cl)cc1,256.05958,[M+H]+,20.0,test,O=[N+]([O-])NC1=NCCN1Cc1ccc(Cl)nc1 +558968,CC(C)Oc1c(Cl)cc(C(=O)O)cn1,214.02765,[M-H]-,20.0,test,CC(C)Oc1ncc(C(=O)O)cc1Cl +558969,CC(C)Oc1c(Cl)cc(C(=O)O)cn1,214.02765,[M-H]-,20.0,test,CC(C)Oc1ncc(C(=O)O)cc1Cl +558970,CC(C)Oc1c(Cl)cc(C(=O)O)cn1,214.02765,[M-H]-,30.0,test,CC(C)Oc1ncc(C(=O)O)cc1Cl +558971,CC(C)Oc1c(Cl)cc(C(=O)O)cn1,214.02765,[M-H]-,60.0,test,CC(C)Oc1ncc(C(=O)O)cc1Cl +558972,CC(C)Oc1c(Cl)cc(C(=O)O)cn1,214.02765,[M-H]-,15.0,test,CC(C)Oc1ncc(C(=O)O)cc1Cl +558973,CC(C)Oc1c(Cl)cc(C(=O)O)cn1,214.02765,[M-H]-,20.0,test,CC(C)Oc1ncc(C(=O)O)cc1Cl +558974,CC(C)Oc1c(Cl)cc(C(=O)O)cn1,214.02765,[M-H]-,60.0,test,CC(C)Oc1ncc(C(=O)O)cc1Cl +558975,CC(C)Oc1c(Cl)cc(C(=O)O)cn1,214.02765,[M-H]-,20.0,test,CC(C)Oc1ncc(C(=O)O)cc1Cl +558976,N[C@@H](Cc1cc(Cl)c(O)cc1)C(=O)O,214.02765,[M-H]-,20.0,test,N[C@@H](Cc1ccc(O)c(Cl)c1)C(=O)O +558977,N[C@@H](Cc1cc(Cl)c(O)cc1)C(=O)O,214.02765,[M-H]-,20.0,test,N[C@@H](Cc1ccc(O)c(Cl)c1)C(=O)O +558978,N[C@@H](Cc1cc(Cl)c(O)cc1)C(=O)O,214.02765,[M-H]-,60.0,test,N[C@@H](Cc1ccc(O)c(Cl)c1)C(=O)O +558979,N[C@@H](Cc1cc(Cl)c(O)cc1)C(=O)O,214.02765,[M-H]-,30.0,test,N[C@@H](Cc1ccc(O)c(Cl)c1)C(=O)O +558980,N[C@@H](Cc1cc(Cl)c(O)cc1)C(=O)O,214.02765,[M-H]-,20.0,test,N[C@@H](Cc1ccc(O)c(Cl)c1)C(=O)O +558981,N[C@@H](Cc1cc(Cl)c(O)cc1)C(=O)O,216.0422,[M+H]+,20.0,test,N[C@@H](Cc1ccc(O)c(Cl)c1)C(=O)O +558982,N[C@@H](Cc1cc(Cl)c(O)cc1)C(=O)O,216.0422,[M+H]+,20.0,test,N[C@@H](Cc1ccc(O)c(Cl)c1)C(=O)O +558983,N[C@@H](Cc1cc(Cl)c(O)cc1)C(=O)O,216.0422,[M+H]+,60.0,test,N[C@@H](Cc1ccc(O)c(Cl)c1)C(=O)O +558984,N[C@@H](Cc1cc(Cl)c(O)cc1)C(=O)O,216.0422,[M+H]+,15.0,test,N[C@@H](Cc1ccc(O)c(Cl)c1)C(=O)O +558985,N[C@@H](Cc1cc(Cl)c(O)cc1)C(=O)O,216.0422,[M+H]+,20.0,test,N[C@@H](Cc1ccc(O)c(Cl)c1)C(=O)O +558986,N[C@@H](Cc1cc(Cl)c(O)cc1)C(=O)O,216.0422,[M+H]+,60.0,test,N[C@@H](Cc1ccc(O)c(Cl)c1)C(=O)O +558987,N[C@@H](Cc1cc(Cl)c(O)cc1)C(=O)O,216.0422,[M+H]+,15.0,test,N[C@@H](Cc1ccc(O)c(Cl)c1)C(=O)O +558988,N[C@@H](Cc1cc(Cl)c(O)cc1)C(=O)O,216.0422,[M+H]+,20.0,test,N[C@@H](Cc1ccc(O)c(Cl)c1)C(=O)O +558989,Nc1ncc2CCCc2c1C(=O)O,177.06695,[M-H]-,20.0,test,Nc1ncc2c(c1C(=O)O)CCC2 +558990,Nc1ncc2CCCc2c1C(=O)O,177.06695,[M-H]-,20.0,test,Nc1ncc2c(c1C(=O)O)CCC2 +558991,Nc1ncc2CCCc2c1C(=O)O,177.06695,[M-H]-,60.0,test,Nc1ncc2c(c1C(=O)O)CCC2 +558992,Nc1ncc2CCCc2c1C(=O)O,177.06695,[M-H]-,30.0,test,Nc1ncc2c(c1C(=O)O)CCC2 +558993,Nc1ncc2CCCc2c1C(=O)O,177.06695,[M-H]-,20.0,test,Nc1ncc2c(c1C(=O)O)CCC2 +558994,O=C(O)C1CCc2ncncc2C1,177.06695,[M-H]-,20.0,test,O=C(O)C1CCc2ncncc2C1 +558995,O=C(O)C1CCc2ncncc2C1,177.06695,[M-H]-,20.0,test,O=C(O)C1CCc2ncncc2C1 +558996,O=C(O)C1CCc2ncncc2C1,177.06695,[M-H]-,60.0,test,O=C(O)C1CCc2ncncc2C1 +558997,O=C(O)C1CCc2ncncc2C1,177.06695,[M-H]-,30.0,test,O=C(O)C1CCc2ncncc2C1 +558998,O=C(O)C1CCc2ncncc2C1,177.06695,[M-H]-,20.0,test,O=C(O)C1CCc2ncncc2C1 +558999,O=C(O)C1CCc2ncncc2C1,177.06695,[M-H]-,60.0,test,O=C(O)C1CCc2ncncc2C1 +559000,O=C(O)C1CCc2ncncc2C1,177.06695,[M-H]-,30.0,test,O=C(O)C1CCc2ncncc2C1 +559001,O=C(O)C1CCc2ncncc2C1,177.06695,[M-H]-,20.0,test,O=C(O)C1CCc2ncncc2C1 +559002,O=C(O)C1CCc2ncncc2C1,177.06695,[M-H]-,20.0,test,O=C(O)C1CCc2ncncc2C1 +559003,O=C(O)C1CCc2ncncc2C1,177.06695,[M-H]-,20.0,test,O=C(O)C1CCc2ncncc2C1 +559004,O=C(O)C1CCc2ncncc2C1,177.06695,[M-H]-,60.0,test,O=C(O)C1CCc2ncncc2C1 +559005,O=C(O)C1CCc2ncncc2C1,177.06695,[M-H]-,30.0,test,O=C(O)C1CCc2ncncc2C1 +559006,O=C(O)C1CCc2ncncc2C1,177.06695,[M-H]-,20.0,test,O=C(O)C1CCc2ncncc2C1 +559007,O=C(O)C1CCc2ncncc2C1,177.06695,[M-H]-,60.0,test,O=C(O)C1CCc2ncncc2C1 +559008,O=C(O)C1CCc2ncncc2C1,177.06695,[M-H]-,30.0,test,O=C(O)C1CCc2ncncc2C1 +559009,O=C(O)C1CCc2ncncc2C1,177.06695,[M-H]-,20.0,test,O=C(O)C1CCc2ncncc2C1 +559010,Nc1ncc2CCCc2c1C(=O)O,177.06695,[M-H]-,20.0,test,Nc1ncc2c(c1C(=O)O)CCC2 +559011,Nc1ncc2CCCc2c1C(=O)O,177.06695,[M-H]-,20.0,test,Nc1ncc2c(c1C(=O)O)CCC2 +559012,Nc1ncc2CCCc2c1C(=O)O,177.06695,[M-H]-,60.0,test,Nc1ncc2c(c1C(=O)O)CCC2 +559013,Nc1ncc2CCCc2c1C(=O)O,177.06695,[M-H]-,30.0,test,Nc1ncc2c(c1C(=O)O)CCC2 +559014,Nc1ncc2CCCc2c1C(=O)O,177.06695,[M-H]-,20.0,test,Nc1ncc2c(c1C(=O)O)CCC2 +559015,O=C(O)C1CCc2ncncc2C1,179.0815,[M+H]+,20.0,test,O=C(O)C1CCc2ncncc2C1 +559016,O=C(O)C1CCc2ncncc2C1,179.0815,[M+H]+,20.0,test,O=C(O)C1CCc2ncncc2C1 +559017,O=C(O)C1CCc2ncncc2C1,179.0815,[M+H]+,60.0,test,O=C(O)C1CCc2ncncc2C1 +559018,O=C(O)C1CCc2ncncc2C1,179.0815,[M+H]+,20.0,test,O=C(O)C1CCc2ncncc2C1 +559019,O=C(O)C1CCc2ncncc2C1,179.0815,[M+H]+,45.0,test,O=C(O)C1CCc2ncncc2C1 +559020,O=C(O)C1CCc2ncncc2C1,179.0815,[M+H]+,60.0,test,O=C(O)C1CCc2ncncc2C1 +559021,O=C(O)C1CCc2ncncc2C1,179.0815,[M+H]+,20.0,test,O=C(O)C1CCc2ncncc2C1 +559022,O=C(O)C1CCc2ncncc2C1,179.0815,[M+H]+,45.0,test,O=C(O)C1CCc2ncncc2C1 +559023,Nc1ncc2CCCc2c1C(=O)O,161.07094,[M+H-H2O]+,20.0,test,Nc1ncc2c(c1C(=O)O)CCC2 +559024,Nc1ncc2CCCc2c1C(=O)O,161.07094,[M+H-H2O]+,20.0,test,Nc1ncc2c(c1C(=O)O)CCC2 +559025,Nc1ncc2CCCc2c1C(=O)O,161.07094,[M+H-H2O]+,60.0,test,Nc1ncc2c(c1C(=O)O)CCC2 +559026,Nc1ncc2CCCc2c1C(=O)O,161.07094,[M+H-H2O]+,20.0,test,Nc1ncc2c(c1C(=O)O)CCC2 +559027,Nc1ncc2CCCc2c1C(=O)O,161.07094,[M+H-H2O]+,45.0,test,Nc1ncc2c(c1C(=O)O)CCC2 +559028,Nc1ncc2CCCc2c1C(=O)O,161.07094,[M+H-H2O]+,60.0,test,Nc1ncc2c(c1C(=O)O)CCC2 +559029,Nc1ncc2CCCc2c1C(=O)O,161.07094,[M+H-H2O]+,20.0,test,Nc1ncc2c(c1C(=O)O)CCC2 +559030,Nc1ncc2CCCc2c1C(=O)O,161.07094,[M+H-H2O]+,45.0,test,Nc1ncc2c(c1C(=O)O)CCC2 +559031,Nc1ncc2CCCc2c1C(=O)O,179.0815,[M+H]+,20.0,test,Nc1ncc2c(c1C(=O)O)CCC2 +559032,Nc1ncc2CCCc2c1C(=O)O,179.0815,[M+H]+,20.0,test,Nc1ncc2c(c1C(=O)O)CCC2 +559033,Nc1ncc2CCCc2c1C(=O)O,179.0815,[M+H]+,60.0,test,Nc1ncc2c(c1C(=O)O)CCC2 +559034,Nc1ncc2CCCc2c1C(=O)O,179.0815,[M+H]+,30.0,test,Nc1ncc2c(c1C(=O)O)CCC2 +559035,Nc1ncc2CCCc2c1C(=O)O,179.0815,[M+H]+,20.0,test,Nc1ncc2c(c1C(=O)O)CCC2 +559036,Nc1ncc2CCCc2c1C(=O)O,179.0815,[M+H]+,60.0,test,Nc1ncc2c(c1C(=O)O)CCC2 +559037,Nc1ncc2CCCc2c1C(=O)O,179.0815,[M+H]+,30.0,test,Nc1ncc2c(c1C(=O)O)CCC2 +559038,Nc1ncc2CCCc2c1C(=O)O,179.0815,[M+H]+,20.0,test,Nc1ncc2c(c1C(=O)O)CCC2 +559039,O=C(O)c1nc2c(cc1)NCCC2,161.07094,[M+H-H2O]+,20.0,test,O=C(O)c1ccc2c(n1)CCCN2 +559040,O=C(O)c1nc2c(cc1)NCCC2,161.07094,[M+H-H2O]+,20.0,test,O=C(O)c1ccc2c(n1)CCCN2 +559041,O=C(O)c1nc2c(cc1)NCCC2,161.07094,[M+H-H2O]+,60.0,test,O=C(O)c1ccc2c(n1)CCCN2 +559042,O=C(O)c1nc2c(cc1)NCCC2,161.07094,[M+H-H2O]+,30.0,test,O=C(O)c1ccc2c(n1)CCCN2 +559043,O=C(O)c1nc2c(cc1)NCCC2,161.07094,[M+H-H2O]+,20.0,test,O=C(O)c1ccc2c(n1)CCCN2 +559044,O=C(O)c1nc2c(cc1)NCCC2,179.0815,[M+H]+,20.0,test,O=C(O)c1ccc2c(n1)CCCN2 +559045,O=C(O)c1nc2c(cc1)NCCC2,179.0815,[M+H]+,20.0,test,O=C(O)c1ccc2c(n1)CCCN2 +559046,O=C(O)c1nc2c(cc1)NCCC2,179.0815,[M+H]+,60.0,test,O=C(O)c1ccc2c(n1)CCCN2 +559047,O=C(O)c1nc2c(cc1)NCCC2,179.0815,[M+H]+,30.0,test,O=C(O)c1ccc2c(n1)CCCN2 +559048,O=C(O)c1nc2c(cc1)NCCC2,179.0815,[M+H]+,20.0,test,O=C(O)c1ccc2c(n1)CCCN2 +559049,O=C(O)c1nc2c(cc1)NCCC2,179.0815,[M+H]+,45.0,test,O=C(O)c1ccc2c(n1)CCCN2 +559050,O=C(O)c1nc2c(cc1)NCCC2,179.0815,[M+H]+,60.0,test,O=C(O)c1ccc2c(n1)CCCN2 +559051,O=C(O)c1nc2c(cc1)NCCC2,179.0815,[M+H]+,20.0,test,O=C(O)c1ccc2c(n1)CCCN2 +559052,O=C(O)c1nn2CC3(CC3)Cc2c1,161.07094,[M+H-H2O]+,20.0,test,O=C(O)c1cc2n(n1)CC1(CC1)C2 +559053,O=C(O)c1nn2CC3(CC3)Cc2c1,161.07094,[M+H-H2O]+,20.0,test,O=C(O)c1cc2n(n1)CC1(CC1)C2 +559054,O=C(O)c1nn2CC3(CC3)Cc2c1,161.07094,[M+H-H2O]+,60.0,test,O=C(O)c1cc2n(n1)CC1(CC1)C2 +559055,O=C(O)c1nn2CC3(CC3)Cc2c1,161.07094,[M+H-H2O]+,30.0,test,O=C(O)c1cc2n(n1)CC1(CC1)C2 +559056,O=C(O)c1nn2CC3(CC3)Cc2c1,161.07094,[M+H-H2O]+,20.0,test,O=C(O)c1cc2n(n1)CC1(CC1)C2 +559057,O=C(O)c1nn2CC3(CC3)Cc2c1,179.0815,[M+H]+,20.0,test,O=C(O)c1cc2n(n1)CC1(CC1)C2 +559058,O=C(O)c1nn2CC3(CC3)Cc2c1,179.0815,[M+H]+,20.0,test,O=C(O)c1cc2n(n1)CC1(CC1)C2 +559059,O=C(O)c1nn2CC3(CC3)Cc2c1,179.0815,[M+H]+,60.0,test,O=C(O)c1cc2n(n1)CC1(CC1)C2 +559060,O=C(O)c1nn2CC3(CC3)Cc2c1,179.0815,[M+H]+,20.0,test,O=C(O)c1cc2n(n1)CC1(CC1)C2 +559061,O=C(O)c1nn2CC3(CC3)Cc2c1,179.0815,[M+H]+,45.0,test,O=C(O)c1cc2n(n1)CC1(CC1)C2 +559062,O=C(O)c1nn2CC3(CC3)Cc2c1,179.0815,[M+H]+,60.0,test,O=C(O)c1cc2n(n1)CC1(CC1)C2 +559063,O=C(O)c1nn2CC3(CC3)Cc2c1,179.0815,[M+H]+,20.0,test,O=C(O)c1cc2n(n1)CC1(CC1)C2 +559064,O=C(O)c1nn2CC3(CC3)Cc2c1,179.0815,[M+H]+,45.0,test,O=C(O)c1cc2n(n1)CC1(CC1)C2 +559065,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1Br,304.97786,[M-H]-,20.0,test,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1Br +559066,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1Br,304.97786,[M-H]-,20.0,test,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1Br +559067,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1Br,304.97786,[M-H]-,60.0,test,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1Br +559068,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1Br,304.97786,[M-H]-,30.0,test,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1Br +559069,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1Br,304.97786,[M-H]-,20.0,test,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1Br +559070,Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)cc1,262.06449,[M-H]-,20.0,test,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1 +559071,Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)cc1,262.06449,[M-H]-,20.0,test,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1 +559072,Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)cc1,262.06449,[M-H]-,60.0,test,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1 +559073,Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)cc1,262.06449,[M-H]-,15.0,test,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1 +559074,Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)cc1,262.06449,[M-H]-,20.0,test,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1 +559075,Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)cc1,298.04116,[M+Cl]-,20.0,test,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1 +559076,Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)cc1,298.04116,[M+Cl]-,15.0,test,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1 +559077,Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)cc1,308.06996,[M+FA]-,20.0,test,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1 +559078,Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)cc1,308.06996,[M+FA]-,20.0,test,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1 +559079,Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)cc1,308.06996,[M+FA]-,60.0,test,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1 +559080,Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)cc1,308.06996,[M+FA]-,15.0,test,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1 +559081,Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)cc1,308.06996,[M+FA]-,20.0,test,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1 +559082,Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)cc1,264.07904,[M+H]+,20.0,test,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1 +559083,Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)cc1,264.07904,[M+H]+,20.0,test,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1 +559084,Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)cc1,264.07904,[M+H]+,60.0,test,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1 +559085,Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)cc1,264.07904,[M+H]+,30.0,test,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1 +559086,Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)cc1,264.07904,[M+H]+,20.0,test,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1 +559087,Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)cc1,264.07904,[M+H]+,60.0,test,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1 +559088,Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)cc1,264.07904,[M+H]+,30.0,test,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1 +559089,Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)cc1,264.07904,[M+H]+,20.0,test,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1 +559090,Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)cc1,264.07904,[M+H]+,20.0,test,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1 +559091,Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)cc1,264.07904,[M+H]+,20.0,test,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1 +559092,Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)cc1,264.07904,[M+H]+,60.0,test,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1 +559093,Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)cc1,264.07904,[M+H]+,30.0,test,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1 +559094,Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)cc1,264.07904,[M+H]+,20.0,test,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1 +559095,Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)cc1,308.06996,[M+FA]-,15.0,test,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1 +559096,Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)cc1,308.06996,[M+FA]-,15.0,test,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1 +559097,Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)cc1,308.06996,[M+FA]-,60.0,test,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1 +559098,Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)cc1,308.06996,[M+FA]-,20.0,test,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1 +559099,Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)cc1,308.06996,[M+FA]-,15.0,test,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1 +559100,Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)cc1,264.07904,[M+H]+,20.0,test,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1 +559101,Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)cc1,264.07904,[M+H]+,20.0,test,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1 +559102,Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)cc1,264.07904,[M+H]+,60.0,test,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1 +559103,Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)cc1,264.07904,[M+H]+,30.0,test,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1 +559104,Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)cc1,264.07904,[M+H]+,20.0,test,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1 +559105,Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)cc1,264.07904,[M+H]+,30.0,test,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1 +559106,Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)cc1,264.07904,[M+H]+,20.0,test,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1 +559107,Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)cc1,264.07904,[M+H]+,20.0,test,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1 +559108,Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)cc1,264.07904,[M+H]+,20.0,test,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1 +559109,Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)cc1,264.07904,[M+H]+,60.0,test,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1 +559110,Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)cc1,264.07904,[M+H]+,30.0,test,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1 +559111,Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)cc1,264.07904,[M+H]+,20.0,test,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1 +559112,Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)cc1,264.07904,[M+H]+,60.0,test,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1 +559113,Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)cc1,264.07904,[M+H]+,30.0,test,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1 +559114,Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)cc1,264.07904,[M+H]+,20.0,test,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1 +559115,CC(C)(C)c1nc(C(F)F)c(C(=O)O)o1,218.06342,[M-H]-,20.0,test,CC(C)(C)c1nc(C(F)F)c(C(=O)O)o1 +559116,CC(C)(C)c1nc(C(F)F)c(C(=O)O)o1,218.06342,[M-H]-,20.0,test,CC(C)(C)c1nc(C(F)F)c(C(=O)O)o1 +559117,CC(C)(C)c1nc(C(F)F)c(C(=O)O)o1,218.06342,[M-H]-,60.0,test,CC(C)(C)c1nc(C(F)F)c(C(=O)O)o1 +559118,CC(C)(C)c1nc(C(F)F)c(C(=O)O)o1,218.06342,[M-H]-,15.0,test,CC(C)(C)c1nc(C(F)F)c(C(=O)O)o1 +559119,CC(C)(C)c1nc(C(F)F)c(C(=O)O)o1,218.06342,[M-H]-,20.0,test,CC(C)(C)c1nc(C(F)F)c(C(=O)O)o1 +559120,CC(C)(C)c1nc(C(F)F)c(C(=O)O)o1,264.0689,[M+FA]-,20.0,test,CC(C)(C)c1nc(C(F)F)c(C(=O)O)o1 +559121,CC(C)(C)c1nc(C(F)F)c(C(=O)O)o1,264.0689,[M+FA]-,20.0,test,CC(C)(C)c1nc(C(F)F)c(C(=O)O)o1 +559122,CC(C)(C)c1nc(C(F)F)c(C(=O)O)o1,264.0689,[M+FA]-,60.0,test,CC(C)(C)c1nc(C(F)F)c(C(=O)O)o1 +559123,CC(C)(C)c1nc(C(F)F)c(C(=O)O)o1,264.0689,[M+FA]-,30.0,test,CC(C)(C)c1nc(C(F)F)c(C(=O)O)o1 +559124,CC(C)(C)c1nc(C(F)F)c(C(=O)O)o1,264.0689,[M+FA]-,20.0,test,CC(C)(C)c1nc(C(F)F)c(C(=O)O)o1 +559125,CC(C)(C)c1nc(C(F)F)c(C(=O)O)o1,264.0689,[M+FA]-,60.0,test,CC(C)(C)c1nc(C(F)F)c(C(=O)O)o1 +559126,CC(C)(C)c1nc(C(F)F)c(C(=O)O)o1,264.0689,[M+FA]-,30.0,test,CC(C)(C)c1nc(C(F)F)c(C(=O)O)o1 +559127,CC(C)(C)c1nc(C(F)F)c(C(=O)O)o1,264.0689,[M+FA]-,20.0,test,CC(C)(C)c1nc(C(F)F)c(C(=O)O)o1 +559128,CC(C)(C)c1nc(C(F)F)c(C(=O)O)o1,220.07798,[M+H]+,20.0,test,CC(C)(C)c1nc(C(F)F)c(C(=O)O)o1 +559129,CC(C)(C)c1nc(C(F)F)c(C(=O)O)o1,220.07798,[M+H]+,20.0,test,CC(C)(C)c1nc(C(F)F)c(C(=O)O)o1 +559130,CC(C)(C)c1nc(C(F)F)c(C(=O)O)o1,220.07798,[M+H]+,60.0,test,CC(C)(C)c1nc(C(F)F)c(C(=O)O)o1 +559131,CC(C)(C)c1nc(C(F)F)c(C(=O)O)o1,220.07798,[M+H]+,20.0,test,CC(C)(C)c1nc(C(F)F)c(C(=O)O)o1 +559132,CC(C)(C)c1nc(C(F)F)c(C(=O)O)o1,220.07798,[M+H]+,45.0,test,CC(C)(C)c1nc(C(F)F)c(C(=O)O)o1 +559133,O=c1cc(C(F)F)[nH]c(N2CCNCC2)n1,229.09064,[M-H]-,20.0,test,O=c1cc(C(F)F)[nH]c(N2CCNCC2)n1 +559134,O=c1cc(C(F)F)[nH]c(N2CCNCC2)n1,229.09064,[M-H]-,20.0,test,O=c1cc(C(F)F)[nH]c(N2CCNCC2)n1 +559135,O=c1cc(C(F)F)[nH]c(N2CCNCC2)n1,229.09064,[M-H]-,60.0,test,O=c1cc(C(F)F)[nH]c(N2CCNCC2)n1 +559136,O=c1cc(C(F)F)[nH]c(N2CCNCC2)n1,229.09064,[M-H]-,45.0,test,O=c1cc(C(F)F)[nH]c(N2CCNCC2)n1 +559137,O=c1cc(C(F)F)[nH]c(N2CCNCC2)n1,229.09064,[M-H]-,60.0,test,O=c1cc(C(F)F)[nH]c(N2CCNCC2)n1 +559138,O=c1cc(C(F)F)[nH]c(N2CCNCC2)n1,229.09064,[M-H]-,45.0,test,O=c1cc(C(F)F)[nH]c(N2CCNCC2)n1 +559139,O=c1cc(C(F)F)[nH]c(N2CCNCC2)n1,231.10519,[M+H]+,20.0,test,O=c1cc(C(F)F)[nH]c(N2CCNCC2)n1 +559140,O=c1cc(C(F)F)[nH]c(N2CCNCC2)n1,231.10519,[M+H]+,20.0,test,O=c1cc(C(F)F)[nH]c(N2CCNCC2)n1 +559141,O=c1cc(C(F)F)[nH]c(N2CCNCC2)n1,231.10519,[M+H]+,60.0,test,O=c1cc(C(F)F)[nH]c(N2CCNCC2)n1 +559142,O=c1cc(C(F)F)[nH]c(N2CCNCC2)n1,231.10519,[M+H]+,30.0,test,O=c1cc(C(F)F)[nH]c(N2CCNCC2)n1 +559143,O=c1cc(C(F)F)[nH]c(N2CCNCC2)n1,231.10519,[M+H]+,20.0,test,O=c1cc(C(F)F)[nH]c(N2CCNCC2)n1 +559144,O=c1cc(C(F)F)[nH]c(N2CCNCC2)n1,231.10519,[M+H]+,60.0,test,O=c1cc(C(F)F)[nH]c(N2CCNCC2)n1 +559145,O=c1cc(C(F)F)[nH]c(N2CCNCC2)n1,231.10519,[M+H]+,30.0,test,O=c1cc(C(F)F)[nH]c(N2CCNCC2)n1 +559146,O=c1cc(C(F)F)[nH]c(N2CCNCC2)n1,231.10519,[M+H]+,20.0,test,O=c1cc(C(F)F)[nH]c(N2CCNCC2)n1 +559147,CCNc1nc(NC(C)(C)C#N)nc(Cl)n1,241.0963,[M+H]+,20.0,test,CCNc1nc(Cl)nc(NC(C)(C)C#N)n1 +559148,CCNc1nc(NC(C)(C)C#N)nc(Cl)n1,241.0963,[M+H]+,20.0,test,CCNc1nc(Cl)nc(NC(C)(C)C#N)n1 +559149,CCNc1nc(NC(C)(C)C#N)nc(Cl)n1,241.0963,[M+H]+,60.0,test,CCNc1nc(Cl)nc(NC(C)(C)C#N)n1 +559150,CCNc1nc(NC(C)(C)C#N)nc(Cl)n1,241.0963,[M+H]+,30.0,test,CCNc1nc(Cl)nc(NC(C)(C)C#N)n1 +559151,CCNc1nc(NC(C)(C)C#N)nc(Cl)n1,241.0963,[M+H]+,20.0,test,CCNc1nc(Cl)nc(NC(C)(C)C#N)n1 +559152,CCCCSc1nc(=O)c(I)c(C)[nH]1,322.97206,[M-H]-,20.0,test,CCCCSc1nc(=O)c(I)c(C)[nH]1 +559153,CCCCSc1nc(=O)c(I)c(C)[nH]1,322.97206,[M-H]-,20.0,test,CCCCSc1nc(=O)c(I)c(C)[nH]1 +559154,CCCCSc1nc(=O)c(I)c(C)[nH]1,322.97206,[M-H]-,60.0,test,CCCCSc1nc(=O)c(I)c(C)[nH]1 +559155,CCCCSc1nc(=O)c(I)c(C)[nH]1,322.97206,[M-H]-,30.0,test,CCCCSc1nc(=O)c(I)c(C)[nH]1 +559156,CCCCSc1nc(=O)c(I)c(C)[nH]1,322.97206,[M-H]-,20.0,test,CCCCSc1nc(=O)c(I)c(C)[nH]1 +559157,CCCCSc1nc(=O)c(I)c(C)[nH]1,322.97206,[M-H]-,60.0,test,CCCCSc1nc(=O)c(I)c(C)[nH]1 +559158,CCCCSc1nc(=O)c(I)c(C)[nH]1,322.97206,[M-H]-,30.0,test,CCCCSc1nc(=O)c(I)c(C)[nH]1 +559159,CCCCSc1nc(=O)c(I)c(C)[nH]1,322.97206,[M-H]-,20.0,test,CCCCSc1nc(=O)c(I)c(C)[nH]1 +559160,CCCCSc1nc(=O)c(I)c(C)[nH]1,324.98661,[M+H]+,20.0,test,CCCCSc1nc(=O)c(I)c(C)[nH]1 +559161,CCCCSc1nc(=O)c(I)c(C)[nH]1,324.98661,[M+H]+,20.0,test,CCCCSc1nc(=O)c(I)c(C)[nH]1 +559162,CCCCSc1nc(=O)c(I)c(C)[nH]1,324.98661,[M+H]+,60.0,test,CCCCSc1nc(=O)c(I)c(C)[nH]1 +559163,CCCCSc1nc(=O)c(I)c(C)[nH]1,324.98661,[M+H]+,30.0,test,CCCCSc1nc(=O)c(I)c(C)[nH]1 +559164,CCCCSc1nc(=O)c(I)c(C)[nH]1,324.98661,[M+H]+,20.0,test,CCCCSc1nc(=O)c(I)c(C)[nH]1 +559165,CCCCSc1nc(=O)c(I)c(C)[nH]1,322.97206,[M-H]-,20.0,test,CCCCSc1nc(=O)c(I)c(C)[nH]1 +559166,CCCCSc1nc(=O)c(I)c(C)[nH]1,322.97206,[M-H]-,20.0,test,CCCCSc1nc(=O)c(I)c(C)[nH]1 +559167,CCCCSc1nc(=O)c(I)c(C)[nH]1,322.97206,[M-H]-,30.0,test,CCCCSc1nc(=O)c(I)c(C)[nH]1 +559168,CCCCSc1nc(=O)c(I)c(C)[nH]1,322.97206,[M-H]-,60.0,test,CCCCSc1nc(=O)c(I)c(C)[nH]1 +559169,CCCCSc1nc(=O)c(I)c(C)[nH]1,322.97206,[M-H]-,20.0,test,CCCCSc1nc(=O)c(I)c(C)[nH]1 +559170,CCCCSc1nc(=O)c(I)c(C)[nH]1,322.97206,[M-H]-,45.0,test,CCCCSc1nc(=O)c(I)c(C)[nH]1 +559171,CCCCSc1nc(=O)c(I)c(C)[nH]1,322.97206,[M-H]-,60.0,test,CCCCSc1nc(=O)c(I)c(C)[nH]1 +559172,CCCCSc1nc(=O)c(I)c(C)[nH]1,322.97206,[M-H]-,45.0,test,CCCCSc1nc(=O)c(I)c(C)[nH]1 +559173,CCCCSc1nc(=O)c(I)c(C)[nH]1,322.97206,[M-H]-,20.0,test,CCCCSc1nc(=O)c(I)c(C)[nH]1 +559174,CCCCSc1nc(=O)c(I)c(C)[nH]1,324.98661,[M+H]+,20.0,test,CCCCSc1nc(=O)c(I)c(C)[nH]1 +559175,CCCCSc1nc(=O)c(I)c(C)[nH]1,324.98661,[M+H]+,20.0,test,CCCCSc1nc(=O)c(I)c(C)[nH]1 +559176,CCCCSc1nc(=O)c(I)c(C)[nH]1,324.98661,[M+H]+,60.0,test,CCCCSc1nc(=O)c(I)c(C)[nH]1 +559177,CCCCSc1nc(=O)c(I)c(C)[nH]1,324.98661,[M+H]+,30.0,test,CCCCSc1nc(=O)c(I)c(C)[nH]1 +559178,CCCCSc1nc(=O)c(I)c(C)[nH]1,324.98661,[M+H]+,20.0,test,CCCCSc1nc(=O)c(I)c(C)[nH]1 +559179,CCCCSc1nc(=O)c(I)c(C)[nH]1,324.98661,[M+H]+,20.0,test,CCCCSc1nc(=O)c(I)c(C)[nH]1 +559180,CCCCSc1nc(=O)c(I)c(C)[nH]1,324.98661,[M+H]+,30.0,test,CCCCSc1nc(=O)c(I)c(C)[nH]1 +559181,CCCCSc1nc(=O)c(I)c(C)[nH]1,324.98661,[M+H]+,60.0,test,CCCCSc1nc(=O)c(I)c(C)[nH]1 +559182,Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1,242.07825,[M-H]-,20.0,test,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1 +559183,Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1,242.07825,[M-H]-,20.0,test,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1 +559184,Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1,242.07825,[M-H]-,60.0,test,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1 +559185,Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1,242.07825,[M-H]-,15.0,test,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1 +559186,Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1,242.07825,[M-H]-,20.0,test,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1 +559187,Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1,288.08372,[M+FA]-,20.0,test,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1 +559188,Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1,288.08372,[M+FA]-,20.0,test,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1 +559189,Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1,288.08372,[M+FA]-,60.0,test,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1 +559190,Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1,288.08372,[M+FA]-,15.0,test,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1 +559191,Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1,288.08372,[M+FA]-,20.0,test,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1 +559192,Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1,242.07825,[M-H]-,20.0,test,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1 +559193,Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1,242.07825,[M-H]-,20.0,test,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1 +559194,Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1,242.07825,[M-H]-,60.0,test,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1 +559195,Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1,242.07825,[M-H]-,15.0,test,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1 +559196,Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1,242.07825,[M-H]-,20.0,test,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1 +559197,Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1,278.05492,[M+Cl]-,20.0,test,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1 +559198,Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1,278.05492,[M+Cl]-,20.0,test,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1 +559199,Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1,278.05492,[M+Cl]-,60.0,test,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1 +559200,Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1,278.05492,[M+Cl]-,15.0,test,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1 +559201,Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1,278.05492,[M+Cl]-,20.0,test,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1 +559202,Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1,288.08372,[M+FA]-,20.0,test,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1 +559203,Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1,288.08372,[M+FA]-,20.0,test,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1 +559204,Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1,288.08372,[M+FA]-,60.0,test,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1 +559205,Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1,288.08372,[M+FA]-,15.0,test,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1 +559206,Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1,288.08372,[M+FA]-,20.0,test,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1 +559207,Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1,244.0928,[M+H]+,20.0,test,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1 +559208,Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1,244.0928,[M+H]+,20.0,test,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1 +559209,Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1,244.0928,[M+H]+,60.0,test,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1 +559210,Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1,244.0928,[M+H]+,15.0,test,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1 +559211,Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1,244.0928,[M+H]+,20.0,test,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1 +559212,Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1,244.0928,[M+H]+,20.0,test,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1 +559213,Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1,244.0928,[M+H]+,20.0,test,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1 +559214,Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1,244.0928,[M+H]+,60.0,test,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1 +559215,Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1,244.0928,[M+H]+,15.0,test,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1 +559216,Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1,244.0928,[M+H]+,20.0,test,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1 +559217,Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1,244.0928,[M+H]+,20.0,test,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1 +559218,Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1,244.0928,[M+H]+,20.0,test,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1 +559219,Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1,244.0928,[M+H]+,60.0,test,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1 +559220,Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1,244.0928,[M+H]+,15.0,test,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1 +559221,Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1,244.0928,[M+H]+,20.0,test,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1 +559222,Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1,242.07825,[M-H]-,20.0,test,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1 +559223,Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1,242.07825,[M-H]-,20.0,test,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1 +559224,Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1,242.07825,[M-H]-,60.0,test,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1 +559225,Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1,242.07825,[M-H]-,15.0,test,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1 +559226,Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1,242.07825,[M-H]-,20.0,test,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1 +559227,Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1,288.08372,[M+FA]-,20.0,test,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1 +559228,Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1,288.08372,[M+FA]-,20.0,test,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1 +559229,Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1,288.08372,[M+FA]-,60.0,test,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1 +559230,Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1,288.08372,[M+FA]-,15.0,test,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1 +559231,Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1,288.08372,[M+FA]-,20.0,test,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1 +559232,Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1,242.07825,[M-H]-,20.0,test,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1 +559233,Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1,288.08372,[M+FA]-,20.0,test,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1 +559234,Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1,288.08372,[M+FA]-,20.0,test,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1 +559235,Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1,288.08372,[M+FA]-,60.0,test,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1 +559236,Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1,288.08372,[M+FA]-,15.0,test,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1 +559237,Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1,288.08372,[M+FA]-,20.0,test,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1 +559238,Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1,244.0928,[M+H]+,20.0,test,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1 +559239,Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1,244.0928,[M+H]+,20.0,test,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1 +559240,Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1,244.0928,[M+H]+,60.0,test,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1 +559241,Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1,244.0928,[M+H]+,15.0,test,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1 +559242,Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1,244.0928,[M+H]+,20.0,test,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1 +559243,Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1,244.0928,[M+H]+,20.0,test,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1 +559244,Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1,244.0928,[M+H]+,20.0,test,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1 +559245,Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1,244.0928,[M+H]+,60.0,test,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1 +559246,Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1,244.0928,[M+H]+,15.0,test,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1 +559247,Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1,244.0928,[M+H]+,20.0,test,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1 +559248,Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1,244.0928,[M+H]+,20.0,test,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1 +559249,Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1,244.0928,[M+H]+,20.0,test,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1 +559250,Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1,244.0928,[M+H]+,60.0,test,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1 +559251,Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1,244.0928,[M+H]+,15.0,test,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1 +559252,Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1,244.0928,[M+H]+,20.0,test,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1 +559253,CCNC(=O)NC1(C(=O)O)CCCC1,199.10882,[M-H]-,20.0,test,CCNC(=O)NC1(C(=O)O)CCCC1 +559254,CCNC(=O)NC1(C(=O)O)CCCC1,199.10882,[M-H]-,20.0,test,CCNC(=O)NC1(C(=O)O)CCCC1 +559255,CCNC(=O)NC1(C(=O)O)CCCC1,199.10882,[M-H]-,60.0,test,CCNC(=O)NC1(C(=O)O)CCCC1 +559256,CCNC(=O)NC1(C(=O)O)CCCC1,199.10882,[M-H]-,15.0,test,CCNC(=O)NC1(C(=O)O)CCCC1 +559257,CCNC(=O)NC1(C(=O)O)CCCC1,199.10882,[M-H]-,20.0,test,CCNC(=O)NC1(C(=O)O)CCCC1 +559258,CCNC(=O)NC1(C(=O)O)CCCC1,199.10882,[M-H]-,60.0,test,CCNC(=O)NC1(C(=O)O)CCCC1 +559259,CCNC(=O)NC1(C(=O)O)CCCC1,199.10882,[M-H]-,15.0,test,CCNC(=O)NC1(C(=O)O)CCCC1 +559260,CCNC(=O)NC1(C(=O)O)CCCC1,199.10882,[M-H]-,20.0,test,CCNC(=O)NC1(C(=O)O)CCCC1 +559261,CCNC(=O)NC1(C(=O)O)CCCC1,235.08549,[M+Cl]-,20.0,test,CCNC(=O)NC1(C(=O)O)CCCC1 +559262,CCNC(=O)NC1(C(=O)O)CCCC1,235.08549,[M+Cl]-,20.0,test,CCNC(=O)NC1(C(=O)O)CCCC1 +559263,CCNC(=O)NC1(C(=O)O)CCCC1,235.08549,[M+Cl]-,60.0,test,CCNC(=O)NC1(C(=O)O)CCCC1 +559264,CCNC(=O)NC1(C(=O)O)CCCC1,235.08549,[M+Cl]-,15.0,test,CCNC(=O)NC1(C(=O)O)CCCC1 +559265,CCNC(=O)NC1(C(=O)O)CCCC1,235.08549,[M+Cl]-,20.0,test,CCNC(=O)NC1(C(=O)O)CCCC1 +559266,O=C(O)CNC(=O)NC1CCCCC1,199.10882,[M-H]-,20.0,test,O=C(O)CNC(=O)NC1CCCCC1 +559267,O=C(O)CNC(=O)NC1CCCCC1,199.10882,[M-H]-,20.0,test,O=C(O)CNC(=O)NC1CCCCC1 +559268,O=C(O)CNC(=O)NC1CCCCC1,199.10882,[M-H]-,60.0,test,O=C(O)CNC(=O)NC1CCCCC1 +559269,O=C(O)CNC(=O)NC1CCCCC1,199.10882,[M-H]-,15.0,test,O=C(O)CNC(=O)NC1CCCCC1 +559270,O=C(O)CNC(=O)NC1CCCCC1,199.10882,[M-H]-,20.0,test,O=C(O)CNC(=O)NC1CCCCC1 +559271,O=C(O)CNC(=O)NC1CCCCC1,199.10882,[M-H]-,60.0,test,O=C(O)CNC(=O)NC1CCCCC1 +559272,O=C(O)CNC(=O)NC1CCCCC1,199.10882,[M-H]-,15.0,test,O=C(O)CNC(=O)NC1CCCCC1 +559273,O=C(O)CNC(=O)NC1CCCCC1,199.10882,[M-H]-,20.0,test,O=C(O)CNC(=O)NC1CCCCC1 +559274,O=C(O)CNC(=O)NC1CCCCC1,235.08549,[M+Cl]-,20.0,test,O=C(O)CNC(=O)NC1CCCCC1 +559275,O=C(O)CNC(=O)NC1CCCCC1,235.08549,[M+Cl]-,20.0,test,O=C(O)CNC(=O)NC1CCCCC1 +559276,O=C(O)CNC(=O)NC1CCCCC1,235.08549,[M+Cl]-,60.0,test,O=C(O)CNC(=O)NC1CCCCC1 +559277,O=C(O)CNC(=O)NC1CCCCC1,235.08549,[M+Cl]-,15.0,test,O=C(O)CNC(=O)NC1CCCCC1 +559278,O=C(O)CNC(=O)NC1CCCCC1,235.08549,[M+Cl]-,20.0,test,O=C(O)CNC(=O)NC1CCCCC1 +559279,CN(C)C(=O)N1CCCC(C(=O)O)C1,199.10882,[M-H]-,20.0,test,CN(C)C(=O)N1CCCC(C(=O)O)C1 +559280,CN(C)C(=O)N1CCCC(C(=O)O)C1,199.10882,[M-H]-,20.0,test,CN(C)C(=O)N1CCCC(C(=O)O)C1 +559281,CN(C)C(=O)N1CCCC(C(=O)O)C1,199.10882,[M-H]-,30.0,test,CN(C)C(=O)N1CCCC(C(=O)O)C1 +559282,CN(C)C(=O)N1CCCC(C(=O)O)C1,199.10882,[M-H]-,20.0,test,CN(C)C(=O)N1CCCC(C(=O)O)C1 +559283,CCNC(=O)NC1(C(=O)O)CCCC1,201.12337,[M+H]+,20.0,test,CCNC(=O)NC1(C(=O)O)CCCC1 +559284,CCNC(=O)NC1(C(=O)O)CCCC1,201.12337,[M+H]+,20.0,test,CCNC(=O)NC1(C(=O)O)CCCC1 +559285,CCNC(=O)NC1(C(=O)O)CCCC1,201.12337,[M+H]+,60.0,test,CCNC(=O)NC1(C(=O)O)CCCC1 +559286,CCNC(=O)NC1(C(=O)O)CCCC1,201.12337,[M+H]+,15.0,test,CCNC(=O)NC1(C(=O)O)CCCC1 +559287,CCNC(=O)NC1(C(=O)O)CCCC1,201.12337,[M+H]+,20.0,test,CCNC(=O)NC1(C(=O)O)CCCC1 +559288,CCNC(=O)NC1(C(=O)O)CCCC1,201.12337,[M+H]+,60.0,test,CCNC(=O)NC1(C(=O)O)CCCC1 +559289,CCNC(=O)NC1(C(=O)O)CCCC1,201.12337,[M+H]+,15.0,test,CCNC(=O)NC1(C(=O)O)CCCC1 +559290,CCNC(=O)NC1(C(=O)O)CCCC1,201.12337,[M+H]+,20.0,test,CCNC(=O)NC1(C(=O)O)CCCC1 +559291,CCNC(=O)NC1(C(=O)O)CCCC1,223.10531,[M+Na]+,20.0,test,CCNC(=O)NC1(C(=O)O)CCCC1 +559292,CCNC(=O)NC1(C(=O)O)CCCC1,223.10531,[M+Na]+,20.0,test,CCNC(=O)NC1(C(=O)O)CCCC1 +559293,CCNC(=O)NC1(C(=O)O)CCCC1,223.10531,[M+Na]+,60.0,test,CCNC(=O)NC1(C(=O)O)CCCC1 +559294,CCNC(=O)NC1(C(=O)O)CCCC1,223.10531,[M+Na]+,15.0,test,CCNC(=O)NC1(C(=O)O)CCCC1 +559295,CCNC(=O)NC1(C(=O)O)CCCC1,223.10531,[M+Na]+,20.0,test,CCNC(=O)NC1(C(=O)O)CCCC1 +559296,O=C(O)CNC(=O)NC1CCCCC1,201.12337,[M+H]+,20.0,test,O=C(O)CNC(=O)NC1CCCCC1 +559297,O=C(O)CNC(=O)NC1CCCCC1,201.12337,[M+H]+,20.0,test,O=C(O)CNC(=O)NC1CCCCC1 +559298,O=C(O)CNC(=O)NC1CCCCC1,201.12337,[M+H]+,60.0,test,O=C(O)CNC(=O)NC1CCCCC1 +559299,O=C(O)CNC(=O)NC1CCCCC1,201.12337,[M+H]+,15.0,test,O=C(O)CNC(=O)NC1CCCCC1 +559300,O=C(O)CNC(=O)NC1CCCCC1,201.12337,[M+H]+,20.0,test,O=C(O)CNC(=O)NC1CCCCC1 +559301,CN(C)C(=O)N1CCC(C(=O)O)CC1,201.12337,[M+H]+,20.0,test,CN(C)C(=O)N1CCC(C(=O)O)CC1 +559302,CN(C)C(=O)N1CCC(C(=O)O)CC1,201.12337,[M+H]+,20.0,test,CN(C)C(=O)N1CCC(C(=O)O)CC1 +559303,CN(C)C(=O)N1CCC(C(=O)O)CC1,201.12337,[M+H]+,60.0,test,CN(C)C(=O)N1CCC(C(=O)O)CC1 +559304,CN(C)C(=O)N1CCC(C(=O)O)CC1,201.12337,[M+H]+,30.0,test,CN(C)C(=O)N1CCC(C(=O)O)CC1 +559305,CN(C)C(=O)N1CCC(C(=O)O)CC1,201.12337,[M+H]+,20.0,test,CN(C)C(=O)N1CCC(C(=O)O)CC1 +559306,CN(C)C(=O)N1CCC(C(=O)O)CC1,201.12337,[M+H]+,60.0,test,CN(C)C(=O)N1CCC(C(=O)O)CC1 +559307,CN(C)C(=O)N1CCC(C(=O)O)CC1,201.12337,[M+H]+,30.0,test,CN(C)C(=O)N1CCC(C(=O)O)CC1 +559308,CN(C)C(=O)N1CCC(C(=O)O)CC1,201.12337,[M+H]+,20.0,test,CN(C)C(=O)N1CCC(C(=O)O)CC1 +559309,CN(C)C(=O)N1CCC(C(=O)O)CC1,223.10531,[M+Na]+,20.0,test,CN(C)C(=O)N1CCC(C(=O)O)CC1 +559310,CN(C)C(=O)N1CCC(C(=O)O)CC1,223.10531,[M+Na]+,20.0,test,CN(C)C(=O)N1CCC(C(=O)O)CC1 +559311,CN(C)C(=O)N1CCC(C(=O)O)CC1,223.10531,[M+Na]+,60.0,test,CN(C)C(=O)N1CCC(C(=O)O)CC1 +559312,CN(C)C(=O)N1CCC(C(=O)O)CC1,223.10531,[M+Na]+,30.0,test,CN(C)C(=O)N1CCC(C(=O)O)CC1 +559313,CN(C)C(=O)N1CCC(C(=O)O)CC1,223.10531,[M+Na]+,20.0,test,CN(C)C(=O)N1CCC(C(=O)O)CC1 +559314,CN(C)C(=O)N1CCCC(C(=O)O)C1,183.11281,[M+H-H2O]+,20.0,test,CN(C)C(=O)N1CCCC(C(=O)O)C1 +559315,CN(C)C(=O)N1CCCC(C(=O)O)C1,183.11281,[M+H-H2O]+,20.0,test,CN(C)C(=O)N1CCCC(C(=O)O)C1 +559316,CN(C)C(=O)N1CCCC(C(=O)O)C1,183.11281,[M+H-H2O]+,60.0,test,CN(C)C(=O)N1CCCC(C(=O)O)C1 +559317,CN(C)C(=O)N1CCCC(C(=O)O)C1,183.11281,[M+H-H2O]+,30.0,test,CN(C)C(=O)N1CCCC(C(=O)O)C1 +559318,CN(C)C(=O)N1CCCC(C(=O)O)C1,183.11281,[M+H-H2O]+,20.0,test,CN(C)C(=O)N1CCCC(C(=O)O)C1 +559319,CN(C)C(=O)N1CCCC(C(=O)O)C1,201.12337,[M+H]+,20.0,test,CN(C)C(=O)N1CCCC(C(=O)O)C1 +559320,CN(C)C(=O)N1CCCC(C(=O)O)C1,201.12337,[M+H]+,20.0,test,CN(C)C(=O)N1CCCC(C(=O)O)C1 +559321,CN(C)C(=O)N1CCCC(C(=O)O)C1,201.12337,[M+H]+,60.0,test,CN(C)C(=O)N1CCCC(C(=O)O)C1 +559322,CN(C)C(=O)N1CCCC(C(=O)O)C1,201.12337,[M+H]+,30.0,test,CN(C)C(=O)N1CCCC(C(=O)O)C1 +559323,CN(C)C(=O)N1CCCC(C(=O)O)C1,201.12337,[M+H]+,20.0,test,CN(C)C(=O)N1CCCC(C(=O)O)C1 +559324,CN(C)C(=O)N1CCCC(C(=O)O)C1,201.12337,[M+H]+,60.0,test,CN(C)C(=O)N1CCCC(C(=O)O)C1 +559325,CN(C)C(=O)N1CCCC(C(=O)O)C1,201.12337,[M+H]+,30.0,test,CN(C)C(=O)N1CCCC(C(=O)O)C1 +559326,CN(C)C(=O)N1CCCC(C(=O)O)C1,201.12337,[M+H]+,20.0,test,CN(C)C(=O)N1CCCC(C(=O)O)C1 +559327,CN(C)C(=O)N1CCCC(C(=O)O)C1,223.10531,[M+Na]+,30.0,test,CN(C)C(=O)N1CCCC(C(=O)O)C1 +559328,CN(C)C(=O)N1CCCC(C(=O)O)C1,223.10531,[M+Na]+,30.0,test,CN(C)C(=O)N1CCCC(C(=O)O)C1 +559329,CN(C)C(=O)N1CCCC(C(=O)O)C1,223.10531,[M+Na]+,20.0,test,CN(C)C(=O)N1CCCC(C(=O)O)C1 +559330,CN(C)C(=O)N1CCCC(C(=O)O)C1,223.10531,[M+Na]+,60.0,test,CN(C)C(=O)N1CCCC(C(=O)O)C1 +559331,CN(C)C(=O)N1CCCC(C(=O)O)C1,223.10531,[M+Na]+,30.0,test,CN(C)C(=O)N1CCCC(C(=O)O)C1 +559332,CC(C)[C@H](N)C(=O)N1CCC[C@H]1B(O)O,197.14559,[M+H-H2O]+,20.0,test,CC(C)[C@H](N)C(=O)N1CCC[C@H]1B(O)O +559333,CC(C)[C@H](N)C(=O)N1CCC[C@H]1B(O)O,197.14559,[M+H-H2O]+,20.0,test,CC(C)[C@H](N)C(=O)N1CCC[C@H]1B(O)O +559334,CC(C)[C@H](N)C(=O)N1CCC[C@H]1B(O)O,197.14559,[M+H-H2O]+,60.0,test,CC(C)[C@H](N)C(=O)N1CCC[C@H]1B(O)O +559335,CC(C)[C@H](N)C(=O)N1CCC[C@H]1B(O)O,197.14559,[M+H-H2O]+,30.0,test,CC(C)[C@H](N)C(=O)N1CCC[C@H]1B(O)O +559336,CC(C)[C@H](N)C(=O)N1CCC[C@H]1B(O)O,197.14559,[M+H-H2O]+,20.0,test,CC(C)[C@H](N)C(=O)N1CCC[C@H]1B(O)O +559337,CC(C)[C@@H](N)C(=O)N1CCC[C@@H]1B(O)O,197.14559,[M+H-H2O]+,20.0,test,CC(C)[C@@H](N)C(=O)N1CCC[C@@H]1B(O)O +559338,CC(C)[C@@H](N)C(=O)N1CCC[C@@H]1B(O)O,197.14559,[M+H-H2O]+,20.0,test,CC(C)[C@@H](N)C(=O)N1CCC[C@@H]1B(O)O +559339,CC(C)[C@@H](N)C(=O)N1CCC[C@@H]1B(O)O,197.14559,[M+H-H2O]+,60.0,test,CC(C)[C@@H](N)C(=O)N1CCC[C@@H]1B(O)O +559340,CC(C)[C@@H](N)C(=O)N1CCC[C@@H]1B(O)O,197.14559,[M+H-H2O]+,30.0,test,CC(C)[C@@H](N)C(=O)N1CCC[C@@H]1B(O)O +559341,CC(C)[C@@H](N)C(=O)N1CCC[C@@H]1B(O)O,197.14559,[M+H-H2O]+,20.0,test,CC(C)[C@@H](N)C(=O)N1CCC[C@@H]1B(O)O +559342,CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O,318.0877,[M-H]-,20.0,test,CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O +559343,CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O,318.0877,[M-H]-,20.0,test,CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O +559344,CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O,318.0877,[M-H]-,60.0,test,CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O +559345,CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O,318.0877,[M-H]-,30.0,test,CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O +559346,CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O,318.0877,[M-H]-,20.0,test,CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O +559347,CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O,320.10225,[M+H]+,20.0,test,CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O +559348,CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O,320.10225,[M+H]+,20.0,test,CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O +559349,CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O,320.10225,[M+H]+,60.0,test,CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O +559350,CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O,320.10225,[M+H]+,30.0,test,CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O +559351,CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O,320.10225,[M+H]+,20.0,test,CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O +559352,CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O,320.10225,[M+H]+,60.0,test,CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O +559353,CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O,320.10225,[M+H]+,30.0,test,CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O +559354,CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O,320.10225,[M+H]+,20.0,test,CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O +559355,CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O,342.08419,[M+Na]+,30.0,test,CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O +559356,CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O,342.08419,[M+Na]+,30.0,test,CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O +559357,CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O,342.08419,[M+Na]+,20.0,test,CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O +559358,CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O,342.08419,[M+Na]+,60.0,test,CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O +559359,CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O,342.08419,[M+Na]+,30.0,test,CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O +559360,CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O,318.0877,[M-H]-,20.0,test,CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O +559361,CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O,318.0877,[M-H]-,20.0,test,CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O +559362,CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O,318.0877,[M-H]-,60.0,test,CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O +559363,CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O,318.0877,[M-H]-,30.0,test,CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O +559364,CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O,318.0877,[M-H]-,20.0,test,CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O +559365,CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O,318.0877,[M-H]-,60.0,test,CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O +559366,CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O,318.0877,[M-H]-,30.0,test,CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O +559367,CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O,318.0877,[M-H]-,20.0,test,CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O +559368,CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O,320.10225,[M+H]+,20.0,test,CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O +559369,CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O,320.10225,[M+H]+,20.0,test,CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O +559370,CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O,320.10225,[M+H]+,60.0,test,CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O +559371,CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O,320.10225,[M+H]+,30.0,test,CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O +559372,CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O,320.10225,[M+H]+,20.0,test,CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O +559373,CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O,320.10225,[M+H]+,60.0,test,CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O +559374,CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O,320.10225,[M+H]+,30.0,test,CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O +559375,CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O,320.10225,[M+H]+,20.0,test,CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O +559376,O=C(O)c1c[nH]c2cc(Br)c(Br)cc12,315.86143,[M-H]-,20.0,test,O=C(O)c1c[nH]c2cc(Br)c(Br)cc12 +559377,O=C(O)c1c[nH]c2cc(Br)c(Br)cc12,315.86143,[M-H]-,20.0,test,O=C(O)c1c[nH]c2cc(Br)c(Br)cc12 +559378,O=C(O)c1c[nH]c2cc(Br)c(Br)cc12,315.86143,[M-H]-,60.0,test,O=C(O)c1c[nH]c2cc(Br)c(Br)cc12 +559379,O=C(O)c1c[nH]c2cc(Br)c(Br)cc12,315.86143,[M-H]-,30.0,test,O=C(O)c1c[nH]c2cc(Br)c(Br)cc12 +559380,O=C(O)c1c[nH]c2cc(Br)c(Br)cc12,315.86143,[M-H]-,20.0,test,O=C(O)c1c[nH]c2cc(Br)c(Br)cc12 +559381,O=C(O)c1cc(Br)nn1-c1c(Cl)cccn1,299.91809,[M-H]-,20.0,test,O=C(O)c1cc(Br)nn1-c1ncccc1Cl +559382,O=C(O)c1cc(Br)nn1-c1c(Cl)cccn1,299.91809,[M-H]-,20.0,test,O=C(O)c1cc(Br)nn1-c1ncccc1Cl +559383,O=C(O)c1cc(Br)nn1-c1c(Cl)cccn1,299.91809,[M-H]-,60.0,test,O=C(O)c1cc(Br)nn1-c1ncccc1Cl +559384,O=C(O)c1cc(Br)nn1-c1c(Cl)cccn1,299.91809,[M-H]-,15.0,test,O=C(O)c1cc(Br)nn1-c1ncccc1Cl +559385,O=C(O)c1cc(Br)nn1-c1c(Cl)cccn1,299.91809,[M-H]-,20.0,test,O=C(O)c1cc(Br)nn1-c1ncccc1Cl +559386,O=C(O)c1cc(Br)nn1-c1ncccc1Cl,299.91809,[M-H]-,20.0,test,O=C(O)c1cc(Br)nn1-c1ncccc1Cl +559387,O=C(O)c1cc(Br)nn1-c1ncccc1Cl,299.91809,[M-H]-,20.0,test,O=C(O)c1cc(Br)nn1-c1ncccc1Cl +559388,O=C(O)c1cc(Br)nn1-c1ncccc1Cl,299.91809,[M-H]-,60.0,test,O=C(O)c1cc(Br)nn1-c1ncccc1Cl +559389,O=C(O)c1cc(Br)nn1-c1ncccc1Cl,299.91809,[M-H]-,15.0,test,O=C(O)c1cc(Br)nn1-c1ncccc1Cl +559390,O=C(O)c1cc(Br)nn1-c1ncccc1Cl,299.91809,[M-H]-,20.0,test,O=C(O)c1cc(Br)nn1-c1ncccc1Cl +559391,O=C(O)c1c[nH]c2cc(Br)ccc12,237.95092,[M-H]-,20.0,test,O=C(O)c1c[nH]c2cc(Br)ccc12 +559392,O=C(O)c1c[nH]c2cc(Br)ccc12,237.95092,[M-H]-,20.0,test,O=C(O)c1c[nH]c2cc(Br)ccc12 +559393,O=C(O)c1c[nH]c2cc(Br)ccc12,237.95092,[M-H]-,60.0,test,O=C(O)c1c[nH]c2cc(Br)ccc12 +559394,O=C(O)c1c[nH]c2cc(Br)ccc12,237.95092,[M-H]-,30.0,test,O=C(O)c1c[nH]c2cc(Br)ccc12 +559395,O=C(O)c1c[nH]c2cc(Br)ccc12,237.95092,[M-H]-,20.0,test,O=C(O)c1c[nH]c2cc(Br)ccc12 +559396,O=C(O)c1c(-n2cncn2)ccc(Cl)c1,222.00758,[M-H]-,20.0,test,O=C(O)c1cc(Cl)ccc1-n1cncn1 +559397,O=C(O)c1c(-n2cncn2)ccc(Cl)c1,222.00758,[M-H]-,20.0,test,O=C(O)c1cc(Cl)ccc1-n1cncn1 +559398,O=C(O)c1c(-n2cncn2)ccc(Cl)c1,222.00758,[M-H]-,60.0,test,O=C(O)c1cc(Cl)ccc1-n1cncn1 +559399,O=C(O)c1c(-n2cncn2)ccc(Cl)c1,222.00758,[M-H]-,15.0,test,O=C(O)c1cc(Cl)ccc1-n1cncn1 +559400,O=C(O)c1c(-n2cncn2)ccc(Cl)c1,222.00758,[M-H]-,20.0,test,O=C(O)c1cc(Cl)ccc1-n1cncn1 +559401,O=C(O)c1c(-n2cncn2)ccc(Cl)c1,222.00758,[M-H]-,60.0,test,O=C(O)c1cc(Cl)ccc1-n1cncn1 +559402,O=C(O)c1c(-n2cncn2)ccc(Cl)c1,222.00758,[M-H]-,15.0,test,O=C(O)c1cc(Cl)ccc1-n1cncn1 +559403,O=C(O)c1c(-n2cncn2)ccc(Cl)c1,222.00758,[M-H]-,20.0,test,O=C(O)c1cc(Cl)ccc1-n1cncn1 +559404,O=C(O)c1cnnn1-c1ccccc1Cl,222.00758,[M-H]-,20.0,test,O=C(O)c1cnnn1-c1ccccc1Cl +559405,O=C(O)c1cnnn1-c1ccccc1Cl,222.00758,[M-H]-,20.0,test,O=C(O)c1cnnn1-c1ccccc1Cl +559406,O=C(O)c1cnnn1-c1ccccc1Cl,222.00758,[M-H]-,60.0,test,O=C(O)c1cnnn1-c1ccccc1Cl +559407,O=C(O)c1cnnn1-c1ccccc1Cl,222.00758,[M-H]-,15.0,test,O=C(O)c1cnnn1-c1ccccc1Cl +559408,O=C(O)c1cnnn1-c1ccccc1Cl,222.00758,[M-H]-,20.0,test,O=C(O)c1cnnn1-c1ccccc1Cl +559409,O=C(O)c1cnnn1-c1ccccc1Cl,222.00758,[M-H]-,60.0,test,O=C(O)c1cnnn1-c1ccccc1Cl +559410,O=C(O)c1cnnn1-c1ccccc1Cl,222.00758,[M-H]-,15.0,test,O=C(O)c1cnnn1-c1ccccc1Cl +559411,O=C(O)c1cnnn1-c1ccccc1Cl,222.00758,[M-H]-,20.0,test,O=C(O)c1cnnn1-c1ccccc1Cl +559412,O=C(O)c1c(-n2cncn2)ccc(Cl)c1,224.02213,[M+H]+,20.0,test,O=C(O)c1cc(Cl)ccc1-n1cncn1 +559413,O=C(O)c1c(-n2cncn2)ccc(Cl)c1,224.02213,[M+H]+,20.0,test,O=C(O)c1cc(Cl)ccc1-n1cncn1 +559414,O=C(O)c1c(-n2cncn2)ccc(Cl)c1,224.02213,[M+H]+,60.0,test,O=C(O)c1cc(Cl)ccc1-n1cncn1 +559415,O=C(O)c1c(-n2cncn2)ccc(Cl)c1,224.02213,[M+H]+,20.0,test,O=C(O)c1cc(Cl)ccc1-n1cncn1 +559416,O=C(O)c1c(-n2cncn2)ccc(Cl)c1,224.02213,[M+H]+,45.0,test,O=C(O)c1cc(Cl)ccc1-n1cncn1 +559417,O=C(O)c1c(-n2cncn2)ccc(Cl)c1,224.02213,[M+H]+,60.0,test,O=C(O)c1cc(Cl)ccc1-n1cncn1 +559418,O=C(O)c1c(-n2cncn2)ccc(Cl)c1,224.02213,[M+H]+,20.0,test,O=C(O)c1cc(Cl)ccc1-n1cncn1 +559419,O=C(O)c1c(-n2cncn2)ccc(Cl)c1,224.02213,[M+H]+,45.0,test,O=C(O)c1cc(Cl)ccc1-n1cncn1 +559420,O=C(O)c1cnnn1-c1ccccc1Cl,224.02213,[M+H]+,20.0,test,O=C(O)c1cnnn1-c1ccccc1Cl +559421,O=C(O)c1cnnn1-c1ccccc1Cl,224.02213,[M+H]+,20.0,test,O=C(O)c1cnnn1-c1ccccc1Cl +559422,O=C(O)c1cnnn1-c1ccccc1Cl,224.02213,[M+H]+,60.0,test,O=C(O)c1cnnn1-c1ccccc1Cl +559423,O=C(O)c1cnnn1-c1ccccc1Cl,224.02213,[M+H]+,20.0,test,O=C(O)c1cnnn1-c1ccccc1Cl +559424,O=C(O)c1cnnn1-c1ccccc1Cl,224.02213,[M+H]+,45.0,test,O=C(O)c1cnnn1-c1ccccc1Cl +559425,O=C(O)c1cnnn1-c1ccccc1Cl,224.02213,[M+H]+,60.0,test,O=C(O)c1cnnn1-c1ccccc1Cl +559426,O=C(O)c1cnnn1-c1ccccc1Cl,224.02213,[M+H]+,20.0,test,O=C(O)c1cnnn1-c1ccccc1Cl +559427,O=C(O)c1cnnn1-c1ccccc1Cl,224.02213,[M+H]+,45.0,test,O=C(O)c1cnnn1-c1ccccc1Cl +559428,O=C(O)c1cn(-c2ccc(Cl)cc2)nn1,224.02213,[M+H]+,20.0,test,O=C(O)c1cn(-c2ccc(Cl)cc2)nn1 +559429,O=C(O)c1cn(-c2ccc(Cl)cc2)nn1,224.02213,[M+H]+,20.0,test,O=C(O)c1cn(-c2ccc(Cl)cc2)nn1 +559430,O=C(O)c1cn(-c2ccc(Cl)cc2)nn1,224.02213,[M+H]+,60.0,test,O=C(O)c1cn(-c2ccc(Cl)cc2)nn1 +559431,O=C(O)c1cn(-c2ccc(Cl)cc2)nn1,224.02213,[M+H]+,30.0,test,O=C(O)c1cn(-c2ccc(Cl)cc2)nn1 +559432,O=C(O)c1cn(-c2ccc(Cl)cc2)nn1,224.02213,[M+H]+,20.0,test,O=C(O)c1cn(-c2ccc(Cl)cc2)nn1 +559433,O=C(O)c1cc2c(cc(Cl)cc2)[nH]1,194.00143,[M-H]-,20.0,test,O=C(O)c1cc2ccc(Cl)cc2[nH]1 +559434,O=C(O)c1cc2c(cc(Cl)cc2)[nH]1,194.00143,[M-H]-,20.0,test,O=C(O)c1cc2ccc(Cl)cc2[nH]1 +559435,O=C(O)c1cc2c(cc(Cl)cc2)[nH]1,194.00143,[M-H]-,60.0,test,O=C(O)c1cc2ccc(Cl)cc2[nH]1 +559436,O=C(O)c1cc2c(cc(Cl)cc2)[nH]1,194.00143,[M-H]-,30.0,test,O=C(O)c1cc2ccc(Cl)cc2[nH]1 +559437,O=C(O)c1cc2c(cc(Cl)cc2)[nH]1,194.00143,[M-H]-,20.0,test,O=C(O)c1cc2ccc(Cl)cc2[nH]1 +559438,O=C(O)c1c[nH]c2c1ccc(Cl)c2,194.00143,[M-H]-,20.0,test,O=C(O)c1c[nH]c2cc(Cl)ccc12 +559439,O=C(O)c1c[nH]c2c1ccc(Cl)c2,194.00143,[M-H]-,20.0,test,O=C(O)c1c[nH]c2cc(Cl)ccc12 +559440,O=C(O)c1c[nH]c2c1ccc(Cl)c2,194.00143,[M-H]-,60.0,test,O=C(O)c1c[nH]c2cc(Cl)ccc12 +559441,O=C(O)c1c[nH]c2c1ccc(Cl)c2,194.00143,[M-H]-,30.0,test,O=C(O)c1c[nH]c2cc(Cl)ccc12 +559442,O=C(O)c1c[nH]c2c1ccc(Cl)c2,194.00143,[M-H]-,20.0,test,O=C(O)c1c[nH]c2cc(Cl)ccc12 +559443,O=C(O)c1cc2c(ccc(Cl)c2)[nH]1,194.00143,[M-H]-,20.0,test,O=C(O)c1cc2cc(Cl)ccc2[nH]1 +559444,O=C(O)c1cc2c(ccc(Cl)c2)[nH]1,194.00143,[M-H]-,20.0,test,O=C(O)c1cc2cc(Cl)ccc2[nH]1 +559445,O=C(O)c1cc2c(ccc(Cl)c2)[nH]1,194.00143,[M-H]-,60.0,test,O=C(O)c1cc2cc(Cl)ccc2[nH]1 +559446,O=C(O)c1cc2c(ccc(Cl)c2)[nH]1,194.00143,[M-H]-,30.0,test,O=C(O)c1cc2cc(Cl)ccc2[nH]1 +559447,O=C(O)c1cc2c(ccc(Cl)c2)[nH]1,194.00143,[M-H]-,20.0,test,O=C(O)c1cc2cc(Cl)ccc2[nH]1 +559448,O=C(O)c1cc2c(ccc(Cl)c2)[nH]1,194.00143,[M-H]-,60.0,test,O=C(O)c1cc2cc(Cl)ccc2[nH]1 +559449,O=C(O)c1cc2c(ccc(Cl)c2)[nH]1,194.00143,[M-H]-,30.0,test,O=C(O)c1cc2cc(Cl)ccc2[nH]1 +559450,O=C(O)c1cc2c(ccc(Cl)c2)[nH]1,194.00143,[M-H]-,20.0,test,O=C(O)c1cc2cc(Cl)ccc2[nH]1 +559451,O=C(O)c1cc2c(ccc(Cl)c2)[nH]1,229.97811,[M+Cl]-,20.0,test,O=C(O)c1cc2cc(Cl)ccc2[nH]1 +559452,O=C(O)c1cc2c(ccc(Cl)c2)[nH]1,229.97811,[M+Cl]-,20.0,test,O=C(O)c1cc2cc(Cl)ccc2[nH]1 +559453,O=C(O)c1cc2c(ccc(Cl)c2)[nH]1,229.97811,[M+Cl]-,15.0,test,O=C(O)c1cc2cc(Cl)ccc2[nH]1 +559454,O=C(O)c1cc2c(ccc(Cl)c2)[nH]1,229.97811,[M+Cl]-,60.0,test,O=C(O)c1cc2cc(Cl)ccc2[nH]1 +559455,O=C(O)c1cc2c(ccc(Cl)c2)[nH]1,229.97811,[M+Cl]-,20.0,test,O=C(O)c1cc2cc(Cl)ccc2[nH]1 +559456,O=C(O)c1c[nH]c2ccncc2c1=O,189.03057,[M-H]-,20.0,test,O=C(O)c1c[nH]c2ccncc2c1=O +559457,O=C(O)c1c[nH]c2ccncc2c1=O,189.03057,[M-H]-,20.0,test,O=C(O)c1c[nH]c2ccncc2c1=O +559458,O=C(O)c1c[nH]c2ccncc2c1=O,189.03057,[M-H]-,60.0,test,O=C(O)c1c[nH]c2ccncc2c1=O +559459,O=C(O)c1c[nH]c2ccncc2c1=O,189.03057,[M-H]-,30.0,test,O=C(O)c1c[nH]c2ccncc2c1=O +559460,O=C(O)c1c[nH]c2ccncc2c1=O,189.03057,[M-H]-,20.0,test,O=C(O)c1c[nH]c2ccncc2c1=O +559461,O=C(O)c1c[nH]c2ccncc2c1=O,189.03057,[M-H]-,60.0,test,O=C(O)c1c[nH]c2ccncc2c1=O +559462,O=C(O)c1c[nH]c2ccncc2c1=O,189.03057,[M-H]-,30.0,test,O=C(O)c1c[nH]c2ccncc2c1=O +559463,O=C(O)c1c[nH]c2ccncc2c1=O,189.03057,[M-H]-,20.0,test,O=C(O)c1c[nH]c2ccncc2c1=O +559464,O=C(O)c1n[nH]c(=O)c2ccccc12,189.03057,[M-H]-,20.0,test,O=C(O)c1n[nH]c(=O)c2ccccc12 +559465,O=C(O)c1n[nH]c(=O)c2ccccc12,189.03057,[M-H]-,20.0,test,O=C(O)c1n[nH]c(=O)c2ccccc12 +559466,O=C(O)c1n[nH]c(=O)c2ccccc12,189.03057,[M-H]-,60.0,test,O=C(O)c1n[nH]c(=O)c2ccccc12 +559467,O=C(O)c1n[nH]c(=O)c2ccccc12,189.03057,[M-H]-,15.0,test,O=C(O)c1n[nH]c(=O)c2ccccc12 +559468,O=C(O)c1n[nH]c(=O)c2ccccc12,189.03057,[M-H]-,20.0,test,O=C(O)c1n[nH]c(=O)c2ccccc12 +559469,O=C(O)c1n[nH]c(=O)c2ccccc12,189.03057,[M-H]-,60.0,test,O=C(O)c1n[nH]c(=O)c2ccccc12 +559470,O=C(O)c1n[nH]c(=O)c2ccccc12,189.03057,[M-H]-,15.0,test,O=C(O)c1n[nH]c(=O)c2ccccc12 +559471,O=C(O)c1n[nH]c(=O)c2ccccc12,189.03057,[M-H]-,20.0,test,O=C(O)c1n[nH]c(=O)c2ccccc12 +559472,O=C(O)c1ccc(-c2ncno2)cc1,189.03057,[M-H]-,20.0,test,O=C(O)c1ccc(-c2ncno2)cc1 +559473,O=C(O)c1ccc(-c2ncno2)cc1,189.03057,[M-H]-,20.0,test,O=C(O)c1ccc(-c2ncno2)cc1 +559474,O=C(O)c1ccc(-c2ncno2)cc1,189.03057,[M-H]-,60.0,test,O=C(O)c1ccc(-c2ncno2)cc1 +559475,O=C(O)c1ccc(-c2ncno2)cc1,189.03057,[M-H]-,30.0,test,O=C(O)c1ccc(-c2ncno2)cc1 +559476,O=C(O)c1ccc(-c2ncno2)cc1,189.03057,[M-H]-,20.0,test,O=C(O)c1ccc(-c2ncno2)cc1 +559477,O=C(O)c1ccc(-c2ncno2)cc1,189.03057,[M-H]-,60.0,test,O=C(O)c1ccc(-c2ncno2)cc1 +559478,O=C(O)c1ccc(-c2ncno2)cc1,189.03057,[M-H]-,30.0,test,O=C(O)c1ccc(-c2ncno2)cc1 +559479,O=C(O)c1ccc(-c2ncno2)cc1,189.03057,[M-H]-,20.0,test,O=C(O)c1ccc(-c2ncno2)cc1 +559480,O=C(O)c1c[nH]c2ccncc2c1=O,173.03456,[M+H-H2O]+,20.0,test,O=C(O)c1c[nH]c2ccncc2c1=O +559481,O=C(O)c1c[nH]c2ccncc2c1=O,173.03456,[M+H-H2O]+,20.0,test,O=C(O)c1c[nH]c2ccncc2c1=O +559482,O=C(O)c1c[nH]c2ccncc2c1=O,173.03456,[M+H-H2O]+,60.0,test,O=C(O)c1c[nH]c2ccncc2c1=O +559483,O=C(O)c1c[nH]c2ccncc2c1=O,173.03456,[M+H-H2O]+,30.0,test,O=C(O)c1c[nH]c2ccncc2c1=O +559484,O=C(O)c1c[nH]c2ccncc2c1=O,173.03456,[M+H-H2O]+,20.0,test,O=C(O)c1c[nH]c2ccncc2c1=O +559485,O=C(O)c1c[nH]c2ccncc2c1=O,191.04512,[M+H]+,20.0,test,O=C(O)c1c[nH]c2ccncc2c1=O +559486,O=C(O)c1c[nH]c2ccncc2c1=O,191.04512,[M+H]+,20.0,test,O=C(O)c1c[nH]c2ccncc2c1=O +559487,O=C(O)c1c[nH]c2ccncc2c1=O,191.04512,[M+H]+,30.0,test,O=C(O)c1c[nH]c2ccncc2c1=O +559488,O=C(O)c1c[nH]c2ccncc2c1=O,191.04512,[M+H]+,60.0,test,O=C(O)c1c[nH]c2ccncc2c1=O +559489,O=C(O)c1c[nH]c2ccncc2c1=O,191.04512,[M+H]+,20.0,test,O=C(O)c1c[nH]c2ccncc2c1=O +559490,O=C(O)c1c[nH]c2ccncc2c1=O,191.04512,[M+H]+,45.0,test,O=C(O)c1c[nH]c2ccncc2c1=O +559491,O=C(O)c1c[nH]c2ccncc2c1=O,191.04512,[M+H]+,60.0,test,O=C(O)c1c[nH]c2ccncc2c1=O +559492,O=C(O)c1c[nH]c2ccncc2c1=O,191.04512,[M+H]+,20.0,test,O=C(O)c1c[nH]c2ccncc2c1=O +559493,O=C(O)c1ccc2c(=O)[nH]ccc2n1,191.04512,[M+H]+,20.0,test,O=C(O)c1ccc2c(=O)[nH]ccc2n1 +559494,O=C(O)c1ccc2c(=O)[nH]ccc2n1,191.04512,[M+H]+,20.0,test,O=C(O)c1ccc2c(=O)[nH]ccc2n1 +559495,O=C(O)c1ccc2c(=O)[nH]ccc2n1,191.04512,[M+H]+,60.0,test,O=C(O)c1ccc2c(=O)[nH]ccc2n1 +559496,O=C(O)c1ccc2c(=O)[nH]ccc2n1,191.04512,[M+H]+,30.0,test,O=C(O)c1ccc2c(=O)[nH]ccc2n1 +559497,O=C(O)c1ccc2c(=O)[nH]ccc2n1,191.04512,[M+H]+,20.0,test,O=C(O)c1ccc2c(=O)[nH]ccc2n1 +559498,O=C(O)c1ccc2c(=O)[nH]ccc2n1,191.04512,[M+H]+,60.0,test,O=C(O)c1ccc2c(=O)[nH]ccc2n1 +559499,O=C(O)c1ccc2c(=O)[nH]ccc2n1,191.04512,[M+H]+,30.0,test,O=C(O)c1ccc2c(=O)[nH]ccc2n1 +559500,O=C(O)c1ccc2c(=O)[nH]ccc2n1,191.04512,[M+H]+,20.0,test,O=C(O)c1ccc2c(=O)[nH]ccc2n1 +559501,O=C(O)c1cnc2ccccn2c1=O,173.03456,[M+H-H2O]+,20.0,test,O=C(O)c1cnc2ccccn2c1=O +559502,O=C(O)c1cnc2ccccn2c1=O,173.03456,[M+H-H2O]+,20.0,test,O=C(O)c1cnc2ccccn2c1=O +559503,O=C(O)c1cnc2ccccn2c1=O,173.03456,[M+H-H2O]+,60.0,test,O=C(O)c1cnc2ccccn2c1=O +559504,O=C(O)c1cnc2ccccn2c1=O,173.03456,[M+H-H2O]+,30.0,test,O=C(O)c1cnc2ccccn2c1=O +559505,O=C(O)c1cnc2ccccn2c1=O,173.03456,[M+H-H2O]+,20.0,test,O=C(O)c1cnc2ccccn2c1=O +559506,O=C(O)c1cnc2ccccn2c1=O,191.04512,[M+H]+,20.0,test,O=C(O)c1cnc2ccccn2c1=O +559507,O=C(O)c1cnc2ccccn2c1=O,191.04512,[M+H]+,20.0,test,O=C(O)c1cnc2ccccn2c1=O +559508,O=C(O)c1cnc2ccccn2c1=O,191.04512,[M+H]+,60.0,test,O=C(O)c1cnc2ccccn2c1=O +559509,O=C(O)c1cnc2ccccn2c1=O,191.04512,[M+H]+,30.0,test,O=C(O)c1cnc2ccccn2c1=O +559510,O=C(O)c1cnc2ccccn2c1=O,191.04512,[M+H]+,20.0,test,O=C(O)c1cnc2ccccn2c1=O +559511,O=[N+]([O-])c1c2cccnc2c(O)cc1,191.04512,[M+H]+,20.0,test,O=[N+]([O-])c1ccc(O)c2ncccc12 +559512,O=[N+]([O-])c1c2cccnc2c(O)cc1,191.04512,[M+H]+,20.0,test,O=[N+]([O-])c1ccc(O)c2ncccc12 +559513,O=[N+]([O-])c1c2cccnc2c(O)cc1,191.04512,[M+H]+,60.0,test,O=[N+]([O-])c1ccc(O)c2ncccc12 +559514,O=[N+]([O-])c1c2cccnc2c(O)cc1,191.04512,[M+H]+,20.0,test,O=[N+]([O-])c1ccc(O)c2ncccc12 +559515,O=[N+]([O-])c1c2cccnc2c(O)cc1,191.04512,[M+H]+,45.0,test,O=[N+]([O-])c1ccc(O)c2ncccc12 +559516,O=[N+]([O-])c1c2cccnc2c(O)cc1,191.04512,[M+H]+,60.0,test,O=[N+]([O-])c1ccc(O)c2ncccc12 +559517,O=[N+]([O-])c1c2cccnc2c(O)cc1,191.04512,[M+H]+,20.0,test,O=[N+]([O-])c1ccc(O)c2ncccc12 +559518,O=[N+]([O-])c1c2cccnc2c(O)cc1,191.04512,[M+H]+,45.0,test,O=[N+]([O-])c1ccc(O)c2ncccc12 +559519,O=[N+]([O-])c1c2cccnc2c(O)cc1,189.03057,[M-H]-,45.0,test,O=[N+]([O-])c1ccc(O)c2ncccc12 +559520,O=[N+]([O-])c1c2cccnc2c(O)cc1,189.03057,[M-H]-,45.0,test,O=[N+]([O-])c1ccc(O)c2ncccc12 +559521,O=[N+]([O-])c1c2cccnc2c(O)cc1,189.03057,[M-H]-,20.0,test,O=[N+]([O-])c1ccc(O)c2ncccc12 +559522,O=[N+]([O-])c1c2cccnc2c(O)cc1,189.03057,[M-H]-,45.0,test,O=[N+]([O-])c1ccc(O)c2ncccc12 +559523,O=[N+]([O-])c1c2cccnc2c(O)cc1,191.04512,[M+H]+,20.0,test,O=[N+]([O-])c1ccc(O)c2ncccc12 +559524,O=[N+]([O-])c1c2cccnc2c(O)cc1,191.04512,[M+H]+,20.0,test,O=[N+]([O-])c1ccc(O)c2ncccc12 +559525,O=[N+]([O-])c1c2cccnc2c(O)cc1,191.04512,[M+H]+,60.0,test,O=[N+]([O-])c1ccc(O)c2ncccc12 +559526,O=[N+]([O-])c1c2cccnc2c(O)cc1,191.04512,[M+H]+,30.0,test,O=[N+]([O-])c1ccc(O)c2ncccc12 +559527,O=[N+]([O-])c1c2cccnc2c(O)cc1,191.04512,[M+H]+,20.0,test,O=[N+]([O-])c1ccc(O)c2ncccc12 +559528,O=[N+]([O-])c1c2cccnc2c(O)cc1,191.04512,[M+H]+,60.0,test,O=[N+]([O-])c1ccc(O)c2ncccc12 +559529,O=[N+]([O-])c1c2cccnc2c(O)cc1,191.04512,[M+H]+,30.0,test,O=[N+]([O-])c1ccc(O)c2ncccc12 +559530,O=[N+]([O-])c1c2cccnc2c(O)cc1,191.04512,[M+H]+,20.0,test,O=[N+]([O-])c1ccc(O)c2ncccc12 +559531,O=C(O)c1coc2cccc(O)c12,177.01933,[M-H]-,20.0,test,O=C(O)c1coc2cccc(O)c12 +559532,O=C(O)c1coc2cccc(O)c12,177.01933,[M-H]-,20.0,test,O=C(O)c1coc2cccc(O)c12 +559533,O=C(O)c1coc2cccc(O)c12,177.01933,[M-H]-,60.0,test,O=C(O)c1coc2cccc(O)c12 +559534,O=C(O)c1coc2cccc(O)c12,177.01933,[M-H]-,30.0,test,O=C(O)c1coc2cccc(O)c12 +559535,O=C(O)c1coc2cccc(O)c12,177.01933,[M-H]-,20.0,test,O=C(O)c1coc2cccc(O)c12 +559536,O=C(O)c1coc2cccc(O)c12,177.01933,[M-H]-,60.0,test,O=C(O)c1coc2cccc(O)c12 +559537,O=C(O)c1coc2cccc(O)c12,177.01933,[M-H]-,30.0,test,O=C(O)c1coc2cccc(O)c12 +559538,O=C(O)c1coc2cccc(O)c12,177.01933,[M-H]-,20.0,test,O=C(O)c1coc2cccc(O)c12 +559539,O=C(O)c1cc(O)c2ccoc2c1,177.01933,[M-H]-,20.0,test,O=C(O)c1cc(O)c2ccoc2c1 +559540,O=C(O)c1cc(O)c2ccoc2c1,177.01933,[M-H]-,20.0,test,O=C(O)c1cc(O)c2ccoc2c1 +559541,O=C(O)c1cc(O)c2ccoc2c1,177.01933,[M-H]-,30.0,test,O=C(O)c1cc(O)c2ccoc2c1 +559542,O=C(O)c1cc(O)c2ccoc2c1,177.01933,[M-H]-,20.0,test,O=C(O)c1cc(O)c2ccoc2c1 +559543,O=c1ccc2cc(O)c(O)cc2o1,177.01933,[M-H]-,20.0,test,O=c1ccc2cc(O)c(O)cc2o1 +559544,O=c1ccc2cc(O)c(O)cc2o1,177.01933,[M-H]-,20.0,test,O=c1ccc2cc(O)c(O)cc2o1 +559545,O=c1ccc2cc(O)c(O)cc2o1,177.01933,[M-H]-,60.0,test,O=c1ccc2cc(O)c(O)cc2o1 +559546,O=c1ccc2cc(O)c(O)cc2o1,177.01933,[M-H]-,20.0,test,O=c1ccc2cc(O)c(O)cc2o1 +559547,O=c1ccc2cc(O)c(O)cc2o1,177.01933,[M-H]-,45.0,test,O=c1ccc2cc(O)c(O)cc2o1 +559548,O=c1ccc2ccc(O)c(O)c2o1,177.01933,[M-H]-,20.0,test,O=c1ccc2ccc(O)c(O)c2o1 +559549,O=c1ccc2ccc(O)c(O)c2o1,177.01933,[M-H]-,20.0,test,O=c1ccc2ccc(O)c(O)c2o1 +559550,O=c1ccc2ccc(O)c(O)c2o1,177.01933,[M-H]-,60.0,test,O=c1ccc2ccc(O)c(O)c2o1 +559551,O=c1ccc2ccc(O)c(O)c2o1,177.01933,[M-H]-,20.0,test,O=c1ccc2ccc(O)c(O)c2o1 +559552,O=c1ccc2ccc(O)c(O)c2o1,177.01933,[M-H]-,45.0,test,O=c1ccc2ccc(O)c(O)c2o1 +559553,O=c1ccc2ccc(O)c(O)c2o1,177.01933,[M-H]-,20.0,test,O=c1ccc2ccc(O)c(O)c2o1 +559554,O=c1ccc2ccc(O)c(O)c2o1,177.01933,[M-H]-,20.0,test,O=c1ccc2ccc(O)c(O)c2o1 +559555,O=c1ccc2ccc(O)c(O)c2o1,177.01933,[M-H]-,60.0,test,O=c1ccc2ccc(O)c(O)c2o1 +559556,O=c1ccc2ccc(O)c(O)c2o1,177.01933,[M-H]-,20.0,test,O=c1ccc2ccc(O)c(O)c2o1 +559557,O=c1ccc2ccc(O)c(O)c2o1,177.01933,[M-H]-,45.0,test,O=c1ccc2ccc(O)c(O)c2o1 +559558,O=c1ccc2ccc(O)c(O)c2o1,177.01933,[M-H]-,60.0,test,O=c1ccc2ccc(O)c(O)c2o1 +559559,O=c1ccc2ccc(O)c(O)c2o1,177.01933,[M-H]-,20.0,test,O=c1ccc2ccc(O)c(O)c2o1 +559560,O=c1ccc2ccc(O)c(O)c2o1,177.01933,[M-H]-,45.0,test,O=c1ccc2ccc(O)c(O)c2o1 +559561,O=c1ccc2cc(O)c(O)cc2o1,177.01933,[M-H]-,20.0,test,O=c1ccc2cc(O)c(O)cc2o1 +559562,O=c1ccc2cc(O)c(O)cc2o1,177.01933,[M-H]-,20.0,test,O=c1ccc2cc(O)c(O)cc2o1 +559563,O=c1ccc2cc(O)c(O)cc2o1,177.01933,[M-H]-,60.0,test,O=c1ccc2cc(O)c(O)cc2o1 +559564,O=c1ccc2cc(O)c(O)cc2o1,177.01933,[M-H]-,20.0,test,O=c1ccc2cc(O)c(O)cc2o1 +559565,O=c1ccc2cc(O)c(O)cc2o1,177.01933,[M-H]-,45.0,test,O=c1ccc2cc(O)c(O)cc2o1 +559566,O=c1ccc2cc(O)c(O)cc2o1,177.01933,[M-H]-,60.0,test,O=c1ccc2cc(O)c(O)cc2o1 +559567,O=c1ccc2cc(O)c(O)cc2o1,177.01933,[M-H]-,20.0,test,O=c1ccc2cc(O)c(O)cc2o1 +559568,O=c1ccc2cc(O)c(O)cc2o1,177.01933,[M-H]-,45.0,test,O=c1ccc2cc(O)c(O)cc2o1 +559569,O=c1ccoc2cc(O)cc(O)c12,177.01933,[M-H]-,20.0,test,O=c1ccoc2cc(O)cc(O)c12 +559570,O=c1ccoc2cc(O)cc(O)c12,177.01933,[M-H]-,20.0,test,O=c1ccoc2cc(O)cc(O)c12 +559571,O=c1ccoc2cc(O)cc(O)c12,177.01933,[M-H]-,60.0,test,O=c1ccoc2cc(O)cc(O)c12 +559572,O=c1ccoc2cc(O)cc(O)c12,177.01933,[M-H]-,20.0,test,O=c1ccoc2cc(O)cc(O)c12 +559573,O=c1ccoc2cc(O)cc(O)c12,177.01933,[M-H]-,60.0,test,O=c1ccoc2cc(O)cc(O)c12 +559574,O=c1ccc2c(O)cc(O)cc2o1,177.01933,[M-H]-,20.0,test,O=c1ccc2c(O)cc(O)cc2o1 +559575,O=c1ccc2c(O)cc(O)cc2o1,177.01933,[M-H]-,20.0,test,O=c1ccc2c(O)cc(O)cc2o1 +559576,O=c1ccc2c(O)cc(O)cc2o1,177.01933,[M-H]-,45.0,test,O=c1ccc2c(O)cc(O)cc2o1 +559577,O=c1ccc2c(O)cc(O)cc2o1,177.01933,[M-H]-,60.0,test,O=c1ccc2c(O)cc(O)cc2o1 +559578,O=c1ccc2c(O)cc(O)cc2o1,177.01933,[M-H]-,20.0,test,O=c1ccc2c(O)cc(O)cc2o1 +559579,O=c1ccc2c(O)cc(O)cc2o1,177.01933,[M-H]-,20.0,test,O=c1ccc2c(O)cc(O)cc2o1 +559580,O=c1ccc2c(O)cc(O)cc2o1,177.01933,[M-H]-,45.0,test,O=c1ccc2c(O)cc(O)cc2o1 +559581,O=c1ccc2c(O)cc(O)cc2o1,177.01933,[M-H]-,60.0,test,O=c1ccc2c(O)cc(O)cc2o1 +559582,O=c1cc(O)c2ccc(O)cc2o1,177.01933,[M-H]-,20.0,test,O=c1cc(O)c2ccc(O)cc2o1 +559583,O=c1cc(O)c2ccc(O)cc2o1,177.01933,[M-H]-,20.0,test,O=c1cc(O)c2ccc(O)cc2o1 +559584,O=c1cc(O)c2ccc(O)cc2o1,177.01933,[M-H]-,45.0,test,O=c1cc(O)c2ccc(O)cc2o1 +559585,O=c1cc(O)c2ccc(O)cc2o1,177.01933,[M-H]-,60.0,test,O=c1cc(O)c2ccc(O)cc2o1 +559586,O=c1cc(O)c2ccc(O)cc2o1,177.01933,[M-H]-,20.0,test,O=c1cc(O)c2ccc(O)cc2o1 +559587,O=c1cc(O)c2ccc(O)cc2o1,179.03388,[M+H]+,45.0,test,O=c1cc(O)c2ccc(O)cc2o1 +559588,O=c1cc(O)c2ccc(O)cc2o1,179.03388,[M+H]+,45.0,test,O=c1cc(O)c2ccc(O)cc2o1 +559589,O=c1cc(O)c2ccc(O)cc2o1,179.03388,[M+H]+,45.0,test,O=c1cc(O)c2ccc(O)cc2o1 +559590,O=c1cc(O)c2ccc(O)cc2o1,179.03388,[M+H]+,20.0,test,O=c1cc(O)c2ccc(O)cc2o1 +559591,O=c1cc(O)c2ccc(O)cc2o1,179.03388,[M+H]+,60.0,test,O=c1cc(O)c2ccc(O)cc2o1 +559592,CN(C)c1nc2c([nH]1)c(Br)c(Br)c(Br)c2Br,471.73007,[M-H]-,20.0,test,CN(C)c1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1 +559593,CN(C)c1nc2c([nH]1)c(Br)c(Br)c(Br)c2Br,471.73007,[M-H]-,20.0,test,CN(C)c1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1 +559594,CN(C)c1nc2c([nH]1)c(Br)c(Br)c(Br)c2Br,471.73007,[M-H]-,60.0,test,CN(C)c1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1 +559595,CN(C)c1nc2c([nH]1)c(Br)c(Br)c(Br)c2Br,471.73007,[M-H]-,45.0,test,CN(C)c1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1 +559596,CN(C)c1nc2c([nH]1)c(Br)c(Br)c(Br)c2Br,473.74462,[M+H]+,20.0,test,CN(C)c1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1 +559597,CN(C)c1nc2c([nH]1)c(Br)c(Br)c(Br)c2Br,473.74462,[M+H]+,20.0,test,CN(C)c1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1 +559598,CN(C)c1nc2c([nH]1)c(Br)c(Br)c(Br)c2Br,473.74462,[M+H]+,60.0,test,CN(C)c1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1 +559599,CN(C)c1nc2c([nH]1)c(Br)c(Br)c(Br)c2Br,473.74462,[M+H]+,30.0,test,CN(C)c1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1 +559600,CN(C)c1nc2c([nH]1)c(Br)c(Br)c(Br)c2Br,473.74462,[M+H]+,20.0,test,CN(C)c1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1 +559601,CN(C)c1nc2c([nH]1)c(Br)c(Br)c(Br)c2Br,473.74462,[M+H]+,20.0,test,CN(C)c1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1 +559602,CN(C)c1nc2c([nH]1)c(Br)c(Br)c(Br)c2Br,473.74462,[M+H]+,20.0,test,CN(C)c1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1 +559603,CN(C)c1nc2c([nH]1)c(Br)c(Br)c(Br)c2Br,473.74462,[M+H]+,60.0,test,CN(C)c1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1 +559604,CN(C)c1nc2c([nH]1)c(Br)c(Br)c(Br)c2Br,473.74462,[M+H]+,30.0,test,CN(C)c1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1 +559605,CN(C)c1nc2c([nH]1)c(Br)c(Br)c(Br)c2Br,473.74462,[M+H]+,20.0,test,CN(C)c1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1 +559606,CN(C)c1nc2c([nH]1)c(Br)c(Br)c(Br)c2Br,473.74462,[M+H]+,20.0,test,CN(C)c1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1 +559607,CN(C)c1nc2c([nH]1)c(Br)c(Br)c(Br)c2Br,473.74462,[M+H]+,20.0,test,CN(C)c1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1 +559608,CN(C)c1nc2c([nH]1)c(Br)c(Br)c(Br)c2Br,473.74462,[M+H]+,60.0,test,CN(C)c1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1 +559609,CN(C)c1nc2c([nH]1)c(Br)c(Br)c(Br)c2Br,473.74462,[M+H]+,30.0,test,CN(C)c1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1 +559610,CN(C)c1nc2c([nH]1)c(Br)c(Br)c(Br)c2Br,473.74462,[M+H]+,20.0,test,CN(C)c1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1 +559611,O=C(O)c1ccc(Cn2cc(Cl)cn2)s1,240.9844,[M-H]-,20.0,test,O=C(O)c1ccc(Cn2cc(Cl)cn2)s1 +559612,O=C(O)c1ccc(Cn2cc(Cl)cn2)s1,240.9844,[M-H]-,20.0,test,O=C(O)c1ccc(Cn2cc(Cl)cn2)s1 +559613,O=C(O)c1ccc(Cn2cc(Cl)cn2)s1,240.9844,[M-H]-,60.0,test,O=C(O)c1ccc(Cn2cc(Cl)cn2)s1 +559614,O=C(O)c1ccc(Cn2cc(Cl)cn2)s1,240.9844,[M-H]-,15.0,test,O=C(O)c1ccc(Cn2cc(Cl)cn2)s1 +559615,O=C(O)c1ccc(Cn2cc(Cl)cn2)s1,240.9844,[M-H]-,20.0,test,O=C(O)c1ccc(Cn2cc(Cl)cn2)s1 +559616,O=C(O)C1Cc2c(ccc(Cl)c2)O1,197.0011,[M-H]-,20.0,test,O=C(O)C1Cc2cc(Cl)ccc2O1 +559617,O=C(O)C1Cc2c(ccc(Cl)c2)O1,197.0011,[M-H]-,20.0,test,O=C(O)C1Cc2cc(Cl)ccc2O1 +559618,O=C(O)C1Cc2c(ccc(Cl)c2)O1,197.0011,[M-H]-,60.0,test,O=C(O)C1Cc2cc(Cl)ccc2O1 +559619,O=C(O)C1Cc2c(ccc(Cl)c2)O1,197.0011,[M-H]-,30.0,test,O=C(O)C1Cc2cc(Cl)ccc2O1 +559620,O=C(O)C1Cc2c(ccc(Cl)c2)O1,197.0011,[M-H]-,20.0,test,O=C(O)C1Cc2cc(Cl)ccc2O1 +559621,O=C(O)C1Cc2c(ccc(Cl)c2)O1,197.0011,[M-H]-,60.0,test,O=C(O)C1Cc2cc(Cl)ccc2O1 +559622,O=C(O)C1Cc2c(ccc(Cl)c2)O1,197.0011,[M-H]-,30.0,test,O=C(O)C1Cc2cc(Cl)ccc2O1 +559623,O=C(O)C1Cc2c(ccc(Cl)c2)O1,197.0011,[M-H]-,20.0,test,O=C(O)C1Cc2cc(Cl)ccc2O1 +559624,O=C(O)C1COc2c1cc(Cl)cc2,197.0011,[M-H]-,20.0,test,O=C(O)C1COc2ccc(Cl)cc21 +559625,O=C(O)C1COc2c1cc(Cl)cc2,197.0011,[M-H]-,20.0,test,O=C(O)C1COc2ccc(Cl)cc21 +559626,O=C(O)C1COc2c1cc(Cl)cc2,197.0011,[M-H]-,60.0,test,O=C(O)C1COc2ccc(Cl)cc21 +559627,O=C(O)C1COc2c1cc(Cl)cc2,197.0011,[M-H]-,15.0,test,O=C(O)C1COc2ccc(Cl)cc21 +559628,O=C(O)C1COc2c1cc(Cl)cc2,197.0011,[M-H]-,20.0,test,O=C(O)C1COc2ccc(Cl)cc21 +559629,CS(=O)(=O)c1ccc(C=O)c(C(F)(F)F)c1,297.005,[M+FA]-,60.0,test,CS(=O)(=O)c1ccc(C=O)c(C(F)(F)F)c1 +559630,CS(=O)(=O)c1ccc(C=O)c(C(F)(F)F)c1,297.005,[M+FA]-,15.0,test,CS(=O)(=O)c1ccc(C=O)c(C(F)(F)F)c1 +559631,CS(=O)(=O)c1ccc(C=O)c(C(F)(F)F)c1,297.005,[M+FA]-,20.0,test,CS(=O)(=O)c1ccc(C=O)c(C(F)(F)F)c1 +559632,O=C(O)c1cnnn1-c1ccccc1,188.04655,[M-H]-,20.0,test,O=C(O)c1cnnn1-c1ccccc1 +559633,O=C(O)c1cnnn1-c1ccccc1,188.04655,[M-H]-,20.0,test,O=C(O)c1cnnn1-c1ccccc1 +559634,O=C(O)c1cnnn1-c1ccccc1,188.04655,[M-H]-,60.0,test,O=C(O)c1cnnn1-c1ccccc1 +559635,O=C(O)c1cnnn1-c1ccccc1,188.04655,[M-H]-,15.0,test,O=C(O)c1cnnn1-c1ccccc1 +559636,O=C(O)c1cnnn1-c1ccccc1,188.04655,[M-H]-,20.0,test,O=C(O)c1cnnn1-c1ccccc1 +559637,O=C(O)c1cc(-n2cncn2)ccc1,188.04655,[M-H]-,20.0,test,O=C(O)c1cccc(-n2cncn2)c1 +559638,O=C(O)c1cc(-n2cncn2)ccc1,188.04655,[M-H]-,20.0,test,O=C(O)c1cccc(-n2cncn2)c1 +559639,O=C(O)c1cc(-n2cncn2)ccc1,188.04655,[M-H]-,60.0,test,O=C(O)c1cccc(-n2cncn2)c1 +559640,O=C(O)c1cc(-n2cncn2)ccc1,188.04655,[M-H]-,30.0,test,O=C(O)c1cccc(-n2cncn2)c1 +559641,O=C(O)c1cc(-n2cncn2)ccc1,188.04655,[M-H]-,20.0,test,O=C(O)c1cccc(-n2cncn2)c1 +559642,O=C(O)c1cc(-n2cccn2)ncc1,188.04655,[M-H]-,20.0,test,O=C(O)c1ccnc(-n2cccn2)c1 +559643,O=C(O)c1cc(-n2cccn2)ncc1,188.04655,[M-H]-,20.0,test,O=C(O)c1ccnc(-n2cccn2)c1 +559644,O=C(O)c1cc(-n2cccn2)ncc1,188.04655,[M-H]-,60.0,test,O=C(O)c1ccnc(-n2cccn2)c1 +559645,O=C(O)c1cc(-n2cccn2)ncc1,188.04655,[M-H]-,15.0,test,O=C(O)c1ccnc(-n2cccn2)c1 +559646,O=C(O)c1cc(-n2cccn2)ncc1,188.04655,[M-H]-,20.0,test,O=C(O)c1ccnc(-n2cccn2)c1 +559647,O=C(O)c1cc(-n2cccn2)ncc1,188.04655,[M-H]-,60.0,test,O=C(O)c1ccnc(-n2cccn2)c1 +559648,O=C(O)c1cc(-n2cccn2)ncc1,188.04655,[M-H]-,15.0,test,O=C(O)c1ccnc(-n2cccn2)c1 +559649,O=C(O)c1cc(-n2cccn2)ncc1,188.04655,[M-H]-,20.0,test,O=C(O)c1ccnc(-n2cccn2)c1 +559650,O=C(O)c1cnc(-n2cccn2)cc1,188.04655,[M-H]-,20.0,test,O=C(O)c1ccc(-n2cccn2)nc1 +559651,O=C(O)c1cnc(-n2cccn2)cc1,188.04655,[M-H]-,20.0,test,O=C(O)c1ccc(-n2cccn2)nc1 +559652,O=C(O)c1cnc(-n2cccn2)cc1,188.04655,[M-H]-,60.0,test,O=C(O)c1ccc(-n2cccn2)nc1 +559653,O=C(O)c1cnc(-n2cccn2)cc1,188.04655,[M-H]-,15.0,test,O=C(O)c1ccc(-n2cccn2)nc1 +559654,O=C(O)c1cnc(-n2cccn2)cc1,188.04655,[M-H]-,20.0,test,O=C(O)c1ccc(-n2cccn2)nc1 +559655,O=C(O)c1cnc(-n2cccn2)cc1,188.04655,[M-H]-,60.0,test,O=C(O)c1ccc(-n2cccn2)nc1 +559656,O=C(O)c1cnc(-n2cccn2)cc1,188.04655,[M-H]-,15.0,test,O=C(O)c1ccc(-n2cccn2)nc1 +559657,O=C(O)c1cnc(-n2cccn2)cc1,188.04655,[M-H]-,20.0,test,O=C(O)c1ccc(-n2cccn2)nc1 +559658,O=C(O)c1cc(-n2ccnn2)ccc1,188.04655,[M-H]-,20.0,test,O=C(O)c1cccc(-n2ccnn2)c1 +559659,O=C(O)c1cc(-n2ccnn2)ccc1,188.04655,[M-H]-,20.0,test,O=C(O)c1cccc(-n2ccnn2)c1 +559660,O=C(O)c1cc(-n2ccnn2)ccc1,188.04655,[M-H]-,60.0,test,O=C(O)c1cccc(-n2ccnn2)c1 +559661,O=C(O)c1cc(-n2ccnn2)ccc1,188.04655,[M-H]-,30.0,test,O=C(O)c1cccc(-n2ccnn2)c1 +559662,O=C(O)c1cc(-n2ccnn2)ccc1,188.04655,[M-H]-,20.0,test,O=C(O)c1cccc(-n2ccnn2)c1 +559663,O=C(O)c1ccc(-n2cnnc2)cc1,188.04655,[M-H]-,20.0,test,O=C(O)c1ccc(-n2cnnc2)cc1 +559664,O=C(O)c1ccc(-n2cnnc2)cc1,188.04655,[M-H]-,20.0,test,O=C(O)c1ccc(-n2cnnc2)cc1 +559665,O=C(O)c1ccc(-n2cnnc2)cc1,188.04655,[M-H]-,60.0,test,O=C(O)c1ccc(-n2cnnc2)cc1 +559666,O=C(O)c1ccc(-n2cnnc2)cc1,188.04655,[M-H]-,30.0,test,O=C(O)c1ccc(-n2cnnc2)cc1 +559667,O=C(O)c1ccc(-n2cnnc2)cc1,188.04655,[M-H]-,20.0,test,O=C(O)c1ccc(-n2cnnc2)cc1 +559668,O=C(O)c1ccc(-n2cnnc2)cc1,188.04655,[M-H]-,60.0,test,O=C(O)c1ccc(-n2cnnc2)cc1 +559669,O=C(O)c1ccc(-n2cnnc2)cc1,188.04655,[M-H]-,30.0,test,O=C(O)c1ccc(-n2cnnc2)cc1 +559670,O=C(O)c1ccc(-n2cnnc2)cc1,188.04655,[M-H]-,20.0,test,O=C(O)c1ccc(-n2cnnc2)cc1 +559671,O=C(O)c1ccc(-n2ccnn2)cc1,188.04655,[M-H]-,20.0,test,O=C(O)c1ccc(-n2ccnn2)cc1 +559672,O=C(O)c1ccc(-n2ccnn2)cc1,188.04655,[M-H]-,20.0,test,O=C(O)c1ccc(-n2ccnn2)cc1 +559673,O=C(O)c1ccc(-n2ccnn2)cc1,188.04655,[M-H]-,60.0,test,O=C(O)c1ccc(-n2ccnn2)cc1 +559674,O=C(O)c1ccc(-n2ccnn2)cc1,188.04655,[M-H]-,30.0,test,O=C(O)c1ccc(-n2ccnn2)cc1 +559675,O=C(O)c1ccc(-n2ccnn2)cc1,188.04655,[M-H]-,20.0,test,O=C(O)c1ccc(-n2ccnn2)cc1 +559676,O=C(O)c1cn(-c2ccncc2)nc1,188.04655,[M-H]-,20.0,test,O=C(O)c1cnn(-c2ccncc2)c1 +559677,O=C(O)c1cn(-c2ccncc2)nc1,188.04655,[M-H]-,20.0,test,O=C(O)c1cnn(-c2ccncc2)c1 +559678,O=C(O)c1cn(-c2ccncc2)nc1,188.04655,[M-H]-,60.0,test,O=C(O)c1cnn(-c2ccncc2)c1 +559679,O=C(O)c1cn(-c2ccncc2)nc1,188.04655,[M-H]-,15.0,test,O=C(O)c1cnn(-c2ccncc2)c1 +559680,O=C(O)c1cn(-c2ccncc2)nc1,188.04655,[M-H]-,20.0,test,O=C(O)c1cnn(-c2ccncc2)c1 +559681,O=C(O)c1ccccc1-n1ccnn1,188.04655,[M-H]-,20.0,test,O=C(O)c1ccccc1-n1ccnn1 +559682,O=C(O)c1ccccc1-n1ccnn1,188.04655,[M-H]-,20.0,test,O=C(O)c1ccccc1-n1ccnn1 +559683,O=C(O)c1ccccc1-n1ccnn1,188.04655,[M-H]-,60.0,test,O=C(O)c1ccccc1-n1ccnn1 +559684,O=C(O)c1ccccc1-n1ccnn1,188.04655,[M-H]-,15.0,test,O=C(O)c1ccccc1-n1ccnn1 +559685,O=C(O)c1ccccc1-n1ccnn1,188.04655,[M-H]-,20.0,test,O=C(O)c1ccccc1-n1ccnn1 +559686,O=C(O)c1ccccc1-n1cncn1,188.04655,[M-H]-,20.0,test,O=C(O)c1ccccc1-n1cncn1 +559687,O=C(O)c1ccccc1-n1cncn1,188.04655,[M-H]-,20.0,test,O=C(O)c1ccccc1-n1cncn1 +559688,O=C(O)c1ccccc1-n1cncn1,188.04655,[M-H]-,60.0,test,O=C(O)c1ccccc1-n1cncn1 +559689,O=C(O)c1ccccc1-n1cncn1,188.04655,[M-H]-,15.0,test,O=C(O)c1ccccc1-n1cncn1 +559690,O=C(O)c1ccccc1-n1cncn1,188.04655,[M-H]-,20.0,test,O=C(O)c1ccccc1-n1cncn1 +559691,O=C(O)c1ccc(-c2ncn[nH]2)cc1,188.04655,[M-H]-,20.0,test,O=C(O)c1ccc(-c2ncn[nH]2)cc1 +559692,O=C(O)c1ccc(-c2ncn[nH]2)cc1,188.04655,[M-H]-,20.0,test,O=C(O)c1ccc(-c2ncn[nH]2)cc1 +559693,O=C(O)c1ccc(-c2ncn[nH]2)cc1,188.04655,[M-H]-,60.0,test,O=C(O)c1ccc(-c2ncn[nH]2)cc1 +559694,O=C(O)c1ccc(-c2ncn[nH]2)cc1,188.04655,[M-H]-,20.0,test,O=C(O)c1ccc(-c2ncn[nH]2)cc1 +559695,O=C(O)c1ccc(-c2ncn[nH]2)cc1,188.04655,[M-H]-,45.0,test,O=C(O)c1ccc(-c2ncn[nH]2)cc1 +559696,O=C(O)c1ccc(-c2ncn[nH]2)cc1,188.04655,[M-H]-,60.0,test,O=C(O)c1ccc(-c2ncn[nH]2)cc1 +559697,O=C(O)c1ccc(-c2ncn[nH]2)cc1,188.04655,[M-H]-,20.0,test,O=C(O)c1ccc(-c2ncn[nH]2)cc1 +559698,O=C(O)c1ccc(-c2ncn[nH]2)cc1,188.04655,[M-H]-,45.0,test,O=C(O)c1ccc(-c2ncn[nH]2)cc1 +559699,O=C(O)c1nn(-c2ccccc2)nc1,188.04655,[M-H]-,20.0,test,O=C(O)c1cnn(-c2ccccc2)n1 +559700,O=C(O)c1nn(-c2ccccc2)nc1,188.04655,[M-H]-,20.0,test,O=C(O)c1cnn(-c2ccccc2)n1 +559701,O=C(O)c1nn(-c2ccccc2)nc1,188.04655,[M-H]-,60.0,test,O=C(O)c1cnn(-c2ccccc2)n1 +559702,O=C(O)c1nn(-c2ccccc2)nc1,188.04655,[M-H]-,15.0,test,O=C(O)c1cnn(-c2ccccc2)n1 +559703,O=C(O)c1nn(-c2ccccc2)nc1,188.04655,[M-H]-,20.0,test,O=C(O)c1cnn(-c2ccccc2)n1 +559704,O=C(O)c1cnnn1-c1ccccc1,190.0611,[M+H]+,20.0,test,O=C(O)c1cnnn1-c1ccccc1 +559705,O=C(O)c1cnnn1-c1ccccc1,190.0611,[M+H]+,20.0,test,O=C(O)c1cnnn1-c1ccccc1 +559706,O=C(O)c1cnnn1-c1ccccc1,190.0611,[M+H]+,60.0,test,O=C(O)c1cnnn1-c1ccccc1 +559707,O=C(O)c1cnnn1-c1ccccc1,190.0611,[M+H]+,20.0,test,O=C(O)c1cnnn1-c1ccccc1 +559708,O=C(O)c1cnnn1-c1ccccc1,190.0611,[M+H]+,45.0,test,O=C(O)c1cnnn1-c1ccccc1 +559709,O=C(O)c1cnnn1-c1ccccc1,190.0611,[M+H]+,60.0,test,O=C(O)c1cnnn1-c1ccccc1 +559710,O=C(O)c1cnnn1-c1ccccc1,190.0611,[M+H]+,20.0,test,O=C(O)c1cnnn1-c1ccccc1 +559711,O=C(O)c1cnnn1-c1ccccc1,190.0611,[M+H]+,45.0,test,O=C(O)c1cnnn1-c1ccccc1 +559712,O=C(O)c1cn(-c2ccncc2)nc1,190.0611,[M+H]+,20.0,test,O=C(O)c1cnn(-c2ccncc2)c1 +559713,O=C(O)c1cn(-c2ccncc2)nc1,190.0611,[M+H]+,20.0,test,O=C(O)c1cnn(-c2ccncc2)c1 +559714,O=C(O)c1cn(-c2ccncc2)nc1,190.0611,[M+H]+,60.0,test,O=C(O)c1cnn(-c2ccncc2)c1 +559715,O=C(O)c1cn(-c2ccncc2)nc1,190.0611,[M+H]+,20.0,test,O=C(O)c1cnn(-c2ccncc2)c1 +559716,O=C(O)c1cn(-c2ccncc2)nc1,190.0611,[M+H]+,45.0,test,O=C(O)c1cnn(-c2ccncc2)c1 +559717,O=C(O)c1nn(-c2ccccc2)nc1,171.04272,[M-H2O]+,20.0,test,O=C(O)c1cnn(-c2ccccc2)n1 +559718,O=C(O)c1nn(-c2ccccc2)nc1,171.04272,[M-H2O]+,60.0,test,O=C(O)c1cnn(-c2ccccc2)n1 +559719,O=C(O)c1nn(-c2ccccc2)nc1,171.04272,[M-H2O]+,30.0,test,O=C(O)c1cnn(-c2ccccc2)n1 +559720,O=C(O)c1nn(-c2ccccc2)nc1,171.04272,[M-H2O]+,20.0,test,O=C(O)c1cnn(-c2ccccc2)n1 +559721,O=C(O)c1ccc(-n2cncn2)cc1,190.0611,[M+H]+,20.0,test,O=C(O)c1ccc(-n2cncn2)cc1 +559722,O=C(O)c1ccc(-n2cncn2)cc1,190.0611,[M+H]+,20.0,test,O=C(O)c1ccc(-n2cncn2)cc1 +559723,O=C(O)c1ccc(-n2cncn2)cc1,190.0611,[M+H]+,60.0,test,O=C(O)c1ccc(-n2cncn2)cc1 +559724,O=C(O)c1ccc(-n2cncn2)cc1,190.0611,[M+H]+,20.0,test,O=C(O)c1ccc(-n2cncn2)cc1 +559725,O=C(O)c1ccc(-n2cncn2)cc1,190.0611,[M+H]+,45.0,test,O=C(O)c1ccc(-n2cncn2)cc1 +559726,O=C(O)c1ccc(-n2cncn2)cc1,190.0611,[M+H]+,60.0,test,O=C(O)c1ccc(-n2cncn2)cc1 +559727,O=C(O)c1ccc(-n2cncn2)cc1,190.0611,[M+H]+,20.0,test,O=C(O)c1ccc(-n2cncn2)cc1 +559728,O=C(O)c1ccc(-n2cncn2)cc1,190.0611,[M+H]+,45.0,test,O=C(O)c1ccc(-n2cncn2)cc1 +559729,O=C(O)c1ccc(-c2ncn[nH]2)cc1,189.05383,[M]+,30.0,test,O=C(O)c1ccc(-c2ncn[nH]2)cc1 +559730,O=C(O)c1ccc(-c2ncn[nH]2)cc1,189.05383,[M]+,30.0,test,O=C(O)c1ccc(-c2ncn[nH]2)cc1 +559731,O=C(O)c1ccc(-c2ncn[nH]2)cc1,189.05383,[M]+,60.0,test,O=C(O)c1ccc(-c2ncn[nH]2)cc1 +559732,O=C(O)c1ccc(-c2ncn[nH]2)cc1,189.05383,[M]+,20.0,test,O=C(O)c1ccc(-c2ncn[nH]2)cc1 +559733,O=C(O)c1ccc(-c2ncn[nH]2)cc1,189.05383,[M]+,30.0,test,O=C(O)c1ccc(-c2ncn[nH]2)cc1 +559734,O=C(O)c1ccc(-c2ncn[nH]2)cc1,190.0611,[M+H]+,20.0,test,O=C(O)c1ccc(-c2ncn[nH]2)cc1 +559735,O=C(O)c1ccc(-c2ncn[nH]2)cc1,190.0611,[M+H]+,20.0,test,O=C(O)c1ccc(-c2ncn[nH]2)cc1 +559736,O=C(O)c1ccc(-c2ncn[nH]2)cc1,190.0611,[M+H]+,60.0,test,O=C(O)c1ccc(-c2ncn[nH]2)cc1 +559737,O=C(O)c1ccc(-c2ncn[nH]2)cc1,190.0611,[M+H]+,20.0,test,O=C(O)c1ccc(-c2ncn[nH]2)cc1 +559738,O=C(O)c1ccc(-c2ncn[nH]2)cc1,190.0611,[M+H]+,45.0,test,O=C(O)c1ccc(-c2ncn[nH]2)cc1 +559739,O=C(O)c1ccc(-c2ncn[nH]2)cc1,190.0611,[M+H]+,60.0,test,O=C(O)c1ccc(-c2ncn[nH]2)cc1 +559740,O=C(O)c1ccc(-c2ncn[nH]2)cc1,190.0611,[M+H]+,20.0,test,O=C(O)c1ccc(-c2ncn[nH]2)cc1 +559741,O=C(O)c1ccc(-c2ncn[nH]2)cc1,190.0611,[M+H]+,45.0,test,O=C(O)c1ccc(-c2ncn[nH]2)cc1 +559742,O=C(O)c1ncc(-n2ccnc2)cc1,190.0611,[M+H]+,20.0,test,O=C(O)c1ccc(-n2ccnc2)cn1 +559743,O=C(O)c1ncc(-n2ccnc2)cc1,190.0611,[M+H]+,20.0,test,O=C(O)c1ccc(-n2ccnc2)cn1 +559744,O=C(O)c1ncc(-n2ccnc2)cc1,190.0611,[M+H]+,60.0,test,O=C(O)c1ccc(-n2ccnc2)cn1 +559745,O=C(O)c1ncc(-n2ccnc2)cc1,190.0611,[M+H]+,30.0,test,O=C(O)c1ccc(-n2ccnc2)cn1 +559746,O=C(O)c1ncc(-n2ccnc2)cc1,190.0611,[M+H]+,20.0,test,O=C(O)c1ccc(-n2ccnc2)cn1 +559747,O=C(O)c1ncc(-n2ccnc2)cc1,190.0611,[M+H]+,60.0,test,O=C(O)c1ccc(-n2ccnc2)cn1 +559748,O=C(O)c1ncc(-n2ccnc2)cc1,190.0611,[M+H]+,30.0,test,O=C(O)c1ccc(-n2ccnc2)cn1 +559749,O=C(O)c1ncc(-n2ccnc2)cc1,190.0611,[M+H]+,20.0,test,O=C(O)c1ccc(-n2ccnc2)cn1 +559750,O=C(O)c1ccc(-n2ccnn2)cc1,190.0611,[M+H]+,20.0,test,O=C(O)c1ccc(-n2ccnn2)cc1 +559751,O=C(O)c1ccc(-n2ccnn2)cc1,190.0611,[M+H]+,20.0,test,O=C(O)c1ccc(-n2ccnn2)cc1 +559752,O=C(O)c1ccc(-n2ccnn2)cc1,190.0611,[M+H]+,60.0,test,O=C(O)c1ccc(-n2ccnn2)cc1 +559753,O=C(O)c1ccc(-n2ccnn2)cc1,190.0611,[M+H]+,20.0,test,O=C(O)c1ccc(-n2ccnn2)cc1 +559754,O=C(O)c1ccc(-n2ccnn2)cc1,190.0611,[M+H]+,45.0,test,O=C(O)c1ccc(-n2ccnn2)cc1 +559755,O=C(O)c1ccc(-n2ccnn2)cc1,190.0611,[M+H]+,60.0,test,O=C(O)c1ccc(-n2ccnn2)cc1 +559756,O=C(O)c1ccc(-n2ccnn2)cc1,190.0611,[M+H]+,20.0,test,O=C(O)c1ccc(-n2ccnn2)cc1 +559757,O=C(O)c1ccc(-n2ccnn2)cc1,190.0611,[M+H]+,45.0,test,O=C(O)c1ccc(-n2ccnn2)cc1 +559758,O=C(O)c1cn(-c2ccccn2)nc1,190.0611,[M+H]+,20.0,test,O=C(O)c1cnn(-c2ccccn2)c1 +559759,O=C(O)c1cn(-c2ccccn2)nc1,190.0611,[M+H]+,20.0,test,O=C(O)c1cnn(-c2ccccn2)c1 +559760,O=C(O)c1cn(-c2ccccn2)nc1,190.0611,[M+H]+,60.0,test,O=C(O)c1cnn(-c2ccccn2)c1 +559761,O=C(O)c1cn(-c2ccccn2)nc1,190.0611,[M+H]+,20.0,test,O=C(O)c1cnn(-c2ccccn2)c1 +559762,O=C(O)c1cn(-c2ccccn2)nc1,190.0611,[M+H]+,45.0,test,O=C(O)c1cnn(-c2ccccn2)c1 +559763,O=C(O)c1cn(-c2ccccn2)nc1,190.0611,[M+H]+,60.0,test,O=C(O)c1cnn(-c2ccccn2)c1 +559764,O=C(O)c1cn(-c2ccccn2)nc1,190.0611,[M+H]+,20.0,test,O=C(O)c1cnn(-c2ccccn2)c1 +559765,O=C(O)c1cn(-c2ccccn2)nc1,190.0611,[M+H]+,45.0,test,O=C(O)c1cnn(-c2ccccn2)c1 +559766,O=C(O)c1cc(-n2cncn2)ccc1,190.0611,[M+H]+,60.0,test,O=C(O)c1cccc(-n2cncn2)c1 +559767,O=C(O)c1cc(-n2cncn2)ccc1,190.0611,[M+H]+,60.0,test,O=C(O)c1cccc(-n2cncn2)c1 +559768,O=C(O)c1cc(-n2cncn2)ccc1,190.0611,[M+H]+,20.0,test,O=C(O)c1cccc(-n2cncn2)c1 +559769,O=C(O)c1cc(-n2cncn2)ccc1,190.0611,[M+H]+,60.0,test,O=C(O)c1cccc(-n2cncn2)c1 +559770,O=C(O)c1cc(-n2cncn2)ccc1,190.0611,[M+H]+,45.0,test,O=C(O)c1cccc(-n2cncn2)c1 +559771,O=C(O)c1cc(-n2cncn2)ccc1,190.0611,[M+H]+,20.0,test,O=C(O)c1cccc(-n2cncn2)c1 +559772,O=C(O)c1cc(-n2cncn2)ccc1,190.0611,[M+H]+,60.0,test,O=C(O)c1cccc(-n2cncn2)c1 +559773,O=C(O)c1c(-n2ccnc2)nccc1,190.0611,[M+H]+,20.0,test,O=C(O)c1cccnc1-n1ccnc1 +559774,O=C(O)c1c(-n2ccnc2)nccc1,190.0611,[M+H]+,20.0,test,O=C(O)c1cccnc1-n1ccnc1 +559775,O=C(O)c1c(-n2ccnc2)nccc1,190.0611,[M+H]+,60.0,test,O=C(O)c1cccnc1-n1ccnc1 +559776,O=C(O)c1c(-n2ccnc2)nccc1,190.0611,[M+H]+,20.0,test,O=C(O)c1cccnc1-n1ccnc1 +559777,O=C(O)c1c(-n2ccnc2)nccc1,190.0611,[M+H]+,45.0,test,O=C(O)c1cccnc1-n1ccnc1 +559778,O=C(O)c1ccc(-n2cnnc2)cc1,190.0611,[M+H]+,20.0,test,O=C(O)c1ccc(-n2cnnc2)cc1 +559779,O=C(O)c1ccc(-n2cnnc2)cc1,190.0611,[M+H]+,20.0,test,O=C(O)c1ccc(-n2cnnc2)cc1 +559780,O=C(O)c1ccc(-n2cnnc2)cc1,190.0611,[M+H]+,60.0,test,O=C(O)c1ccc(-n2cnnc2)cc1 +559781,O=C(O)c1ccc(-n2cnnc2)cc1,190.0611,[M+H]+,20.0,test,O=C(O)c1ccc(-n2cnnc2)cc1 +559782,O=C(O)c1ccc(-n2cnnc2)cc1,190.0611,[M+H]+,45.0,test,O=C(O)c1ccc(-n2cnnc2)cc1 +559783,O=C(O)c1ccc(-n2cnnc2)cc1,190.0611,[M+H]+,60.0,test,O=C(O)c1ccc(-n2cnnc2)cc1 +559784,O=C(O)c1ccc(-n2cnnc2)cc1,190.0611,[M+H]+,45.0,test,O=C(O)c1ccc(-n2cnnc2)cc1 +559785,O=C(O)c1nn(-c2ccncc2)cc1,190.0611,[M+H]+,20.0,test,O=C(O)c1ccn(-c2ccncc2)n1 +559786,O=C(O)c1nn(-c2ccncc2)cc1,190.0611,[M+H]+,20.0,test,O=C(O)c1ccn(-c2ccncc2)n1 +559787,O=C(O)c1nn(-c2ccncc2)cc1,190.0611,[M+H]+,60.0,test,O=C(O)c1ccn(-c2ccncc2)n1 +559788,O=C(O)c1nn(-c2ccncc2)cc1,190.0611,[M+H]+,20.0,test,O=C(O)c1ccn(-c2ccncc2)n1 +559789,O=C(O)c1nn(-c2ccncc2)cc1,190.0611,[M+H]+,45.0,test,O=C(O)c1ccn(-c2ccncc2)n1 +559790,O=C(O)c1ccccc1-n1ccnn1,190.0611,[M+H]+,20.0,test,O=C(O)c1ccccc1-n1ccnn1 +559791,O=C(O)c1ccccc1-n1ccnn1,190.0611,[M+H]+,20.0,test,O=C(O)c1ccccc1-n1ccnn1 +559792,O=C(O)c1ccccc1-n1ccnn1,190.0611,[M+H]+,60.0,test,O=C(O)c1ccccc1-n1ccnn1 +559793,O=C(O)c1ccccc1-n1ccnn1,190.0611,[M+H]+,30.0,test,O=C(O)c1ccccc1-n1ccnn1 +559794,O=C(O)c1ccccc1-n1ccnn1,190.0611,[M+H]+,20.0,test,O=C(O)c1ccccc1-n1ccnn1 +559795,O=C(O)c1ccccc1-n1ccnn1,190.0611,[M+H]+,45.0,test,O=C(O)c1ccccc1-n1ccnn1 +559796,O=C(O)c1ccccc1-n1ccnn1,190.0611,[M+H]+,60.0,test,O=C(O)c1ccccc1-n1ccnn1 +559797,O=C(O)c1ccccc1-n1ccnn1,190.0611,[M+H]+,20.0,test,O=C(O)c1ccccc1-n1ccnn1 +559798,O=C(O)c1cnc(-n2cccn2)cc1,190.0611,[M+H]+,20.0,test,O=C(O)c1ccc(-n2cccn2)nc1 +559799,O=C(O)c1cnc(-n2cccn2)cc1,190.0611,[M+H]+,20.0,test,O=C(O)c1ccc(-n2cccn2)nc1 +559800,O=C(O)c1cnc(-n2cccn2)cc1,190.0611,[M+H]+,60.0,test,O=C(O)c1ccc(-n2cccn2)nc1 +559801,O=C(O)c1cnc(-n2cccn2)cc1,190.0611,[M+H]+,20.0,test,O=C(O)c1ccc(-n2cccn2)nc1 +559802,O=C(O)c1cnc(-n2cccn2)cc1,190.0611,[M+H]+,45.0,test,O=C(O)c1ccc(-n2cccn2)nc1 +559803,O=C(O)c1cnc(-n2cccn2)cc1,190.0611,[M+H]+,60.0,test,O=C(O)c1ccc(-n2cccn2)nc1 +559804,O=C(O)c1cnc(-n2cccn2)cc1,190.0611,[M+H]+,20.0,test,O=C(O)c1ccc(-n2cccn2)nc1 +559805,O=C(O)c1cnc(-n2cccn2)cc1,190.0611,[M+H]+,45.0,test,O=C(O)c1ccc(-n2cccn2)nc1 +559806,O=C(O)c1nn(-c2ccccc2)cn1,190.0611,[M+H]+,20.0,test,O=C(O)c1ncn(-c2ccccc2)n1 +559807,O=C(O)c1nn(-c2ccccc2)cn1,190.0611,[M+H]+,20.0,test,O=C(O)c1ncn(-c2ccccc2)n1 +559808,O=C(O)c1nn(-c2ccccc2)cn1,190.0611,[M+H]+,60.0,test,O=C(O)c1ncn(-c2ccccc2)n1 +559809,O=C(O)c1nn(-c2ccccc2)cn1,190.0611,[M+H]+,20.0,test,O=C(O)c1ncn(-c2ccccc2)n1 +559810,O=C(O)c1nn(-c2ccccc2)cn1,190.0611,[M+H]+,60.0,test,O=C(O)c1ncn(-c2ccccc2)n1 +559811,O=C(O)c1nn(-c2ccccc2)cn1,190.0611,[M+H]+,20.0,test,O=C(O)c1ncn(-c2ccccc2)n1 +559812,O=C(O)c1cc(-n2ccnn2)ccc1,190.0611,[M+H]+,20.0,test,O=C(O)c1cccc(-n2ccnn2)c1 +559813,O=C(O)c1cc(-n2ccnn2)ccc1,190.0611,[M+H]+,20.0,test,O=C(O)c1cccc(-n2ccnn2)c1 +559814,O=C(O)c1cc(-n2ccnn2)ccc1,190.0611,[M+H]+,60.0,test,O=C(O)c1cccc(-n2ccnn2)c1 +559815,O=C(O)c1cc(-n2ccnn2)ccc1,190.0611,[M+H]+,20.0,test,O=C(O)c1cccc(-n2ccnn2)c1 +559816,O=C(O)c1cc(-n2ccnn2)ccc1,190.0611,[M+H]+,45.0,test,O=C(O)c1cccc(-n2ccnn2)c1 +559817,O=C(O)c1cc(-n2ccnn2)ccc1,190.0611,[M+H]+,60.0,test,O=C(O)c1cccc(-n2ccnn2)c1 +559818,O=C(O)c1cc(-n2ccnn2)ccc1,190.0611,[M+H]+,20.0,test,O=C(O)c1cccc(-n2ccnn2)c1 +559819,O=C(O)c1cc(-n2ccnn2)ccc1,190.0611,[M+H]+,45.0,test,O=C(O)c1cccc(-n2ccnn2)c1 +559820,O=C(O)c1cc(-n2cccn2)ncc1,190.0611,[M+H]+,20.0,test,O=C(O)c1ccnc(-n2cccn2)c1 +559821,O=C(O)c1cc(-n2cccn2)ncc1,190.0611,[M+H]+,20.0,test,O=C(O)c1ccnc(-n2cccn2)c1 +559822,O=C(O)c1cc(-n2cccn2)ncc1,190.0611,[M+H]+,60.0,test,O=C(O)c1ccnc(-n2cccn2)c1 +559823,O=C(O)c1cc(-n2cccn2)ncc1,190.0611,[M+H]+,20.0,test,O=C(O)c1ccnc(-n2cccn2)c1 +559824,O=C(O)c1cc(-n2cccn2)ncc1,190.0611,[M+H]+,45.0,test,O=C(O)c1ccnc(-n2cccn2)c1 +559825,O=C(O)c1cc(-n2cccn2)ncc1,190.0611,[M+H]+,60.0,test,O=C(O)c1ccnc(-n2cccn2)c1 +559826,O=C(O)c1cc(-n2cccn2)ncc1,190.0611,[M+H]+,20.0,test,O=C(O)c1ccnc(-n2cccn2)c1 +559827,O=C(O)c1cc(-n2cccn2)ncc1,190.0611,[M+H]+,45.0,test,O=C(O)c1ccnc(-n2cccn2)c1 +559828,O=C(O)c1nccc(-n2ccnc2)c1,190.0611,[M+H]+,20.0,test,O=C(O)c1cc(-n2ccnc2)ccn1 +559829,O=C(O)c1nccc(-n2ccnc2)c1,190.0611,[M+H]+,20.0,test,O=C(O)c1cc(-n2ccnc2)ccn1 +559830,O=C(O)c1nccc(-n2ccnc2)c1,190.0611,[M+H]+,60.0,test,O=C(O)c1cc(-n2ccnc2)ccn1 +559831,O=C(O)c1nccc(-n2ccnc2)c1,190.0611,[M+H]+,15.0,test,O=C(O)c1cc(-n2ccnc2)ccn1 +559832,O=C(O)c1nccc(-n2ccnc2)c1,190.0611,[M+H]+,20.0,test,O=C(O)c1cc(-n2ccnc2)ccn1 +559833,O=C(O)c1nccc(-n2ccnc2)c1,190.0611,[M+H]+,60.0,test,O=C(O)c1cc(-n2ccnc2)ccn1 +559834,O=C(O)c1nccc(-n2ccnc2)c1,190.0611,[M+H]+,15.0,test,O=C(O)c1cc(-n2ccnc2)ccn1 +559835,O=C(O)c1nccc(-n2ccnc2)c1,190.0611,[M+H]+,20.0,test,O=C(O)c1cc(-n2ccnc2)ccn1 +559836,O=C(O)c1nc(-n2cccn2)ccc1,190.0611,[M+H]+,20.0,test,O=C(O)c1cccc(-n2cccn2)n1 +559837,O=C(O)c1nc(-n2cccn2)ccc1,190.0611,[M+H]+,20.0,test,O=C(O)c1cccc(-n2cccn2)n1 +559838,O=C(O)c1nc(-n2cccn2)ccc1,190.0611,[M+H]+,60.0,test,O=C(O)c1cccc(-n2cccn2)n1 +559839,O=C(O)c1nc(-n2cccn2)ccc1,190.0611,[M+H]+,30.0,test,O=C(O)c1cccc(-n2cccn2)n1 +559840,O=C(O)c1nc(-n2cccn2)ccc1,190.0611,[M+H]+,20.0,test,O=C(O)c1cccc(-n2cccn2)n1 +559841,O=C(O)c1nc(-n2cccn2)ccc1,190.0611,[M+H]+,60.0,test,O=C(O)c1cccc(-n2cccn2)n1 +559842,O=C(O)c1nc(-n2cccn2)ccc1,190.0611,[M+H]+,30.0,test,O=C(O)c1cccc(-n2cccn2)n1 +559843,O=C(O)c1nc(-n2cccn2)ccc1,190.0611,[M+H]+,20.0,test,O=C(O)c1cccc(-n2cccn2)n1 +559844,O=C(O)c1nc(-n2cccn2)ccc1,212.04304,[M+Na]+,20.0,test,O=C(O)c1cccc(-n2cccn2)n1 +559845,O=C(O)c1nc(-n2cccn2)ccc1,212.04304,[M+Na]+,20.0,test,O=C(O)c1cccc(-n2cccn2)n1 +559846,O=C(O)c1c(-n2cccn2)nccc1,172.05054,[M+H-H2O]+,20.0,test,O=C(O)c1cccnc1-n1cccn1 +559847,O=C(O)c1c(-n2cccn2)nccc1,172.05054,[M+H-H2O]+,20.0,test,O=C(O)c1cccnc1-n1cccn1 +559848,O=C(O)c1c(-n2cccn2)nccc1,172.05054,[M+H-H2O]+,60.0,test,O=C(O)c1cccnc1-n1cccn1 +559849,O=C(O)c1c(-n2cccn2)nccc1,172.05054,[M+H-H2O]+,20.0,test,O=C(O)c1cccnc1-n1cccn1 +559850,O=C(O)c1c(-n2cccn2)nccc1,172.05054,[M+H-H2O]+,45.0,test,O=C(O)c1cccnc1-n1cccn1 +559851,O=C(O)c1c(-n2cccn2)nccc1,172.05054,[M+H-H2O]+,60.0,test,O=C(O)c1cccnc1-n1cccn1 +559852,O=C(O)c1c(-n2cccn2)nccc1,172.05054,[M+H-H2O]+,20.0,test,O=C(O)c1cccnc1-n1cccn1 +559853,O=C(O)c1c(-n2cccn2)nccc1,172.05054,[M+H-H2O]+,45.0,test,O=C(O)c1cccnc1-n1cccn1 +559854,O=C(O)c1c(-n2cccn2)nccc1,190.0611,[M+H]+,20.0,test,O=C(O)c1cccnc1-n1cccn1 +559855,O=C(O)c1c(-n2cccn2)nccc1,190.0611,[M+H]+,20.0,test,O=C(O)c1cccnc1-n1cccn1 +559856,O=C(O)c1c(-n2cccn2)nccc1,190.0611,[M+H]+,60.0,test,O=C(O)c1cccnc1-n1cccn1 +559857,O=C(O)c1c(-n2cccn2)nccc1,190.0611,[M+H]+,30.0,test,O=C(O)c1cccnc1-n1cccn1 +559858,O=C(O)c1c(-n2cccn2)nccc1,190.0611,[M+H]+,20.0,test,O=C(O)c1cccnc1-n1cccn1 +559859,O=C(O)c1c(-n2cccn2)nccc1,190.0611,[M+H]+,60.0,test,O=C(O)c1cccnc1-n1cccn1 +559860,O=C(O)c1c(-n2cccn2)nccc1,190.0611,[M+H]+,30.0,test,O=C(O)c1cccnc1-n1cccn1 +559861,O=C(O)c1c(-n2cccn2)nccc1,190.0611,[M+H]+,20.0,test,O=C(O)c1cccnc1-n1cccn1 +559862,O=C(O)c1ccccc1-n1cncn1,172.05054,[M+H-H2O]+,20.0,test,O=C(O)c1ccccc1-n1cncn1 +559863,O=C(O)c1ccccc1-n1cncn1,172.05054,[M+H-H2O]+,20.0,test,O=C(O)c1ccccc1-n1cncn1 +559864,O=C(O)c1ccccc1-n1cncn1,172.05054,[M+H-H2O]+,60.0,test,O=C(O)c1ccccc1-n1cncn1 +559865,O=C(O)c1ccccc1-n1cncn1,172.05054,[M+H-H2O]+,20.0,test,O=C(O)c1ccccc1-n1cncn1 +559866,O=C(O)c1ccccc1-n1cncn1,172.05054,[M+H-H2O]+,45.0,test,O=C(O)c1ccccc1-n1cncn1 +559867,O=C(O)c1ccccc1-n1cncn1,190.0611,[M+H]+,20.0,test,O=C(O)c1ccccc1-n1cncn1 +559868,O=C(O)c1ccccc1-n1cncn1,190.0611,[M+H]+,20.0,test,O=C(O)c1ccccc1-n1cncn1 +559869,O=C(O)c1ccccc1-n1cncn1,190.0611,[M+H]+,30.0,test,O=C(O)c1ccccc1-n1cncn1 +559870,O=C(O)c1ccccc1-n1cncn1,190.0611,[M+H]+,60.0,test,O=C(O)c1ccccc1-n1cncn1 +559871,O=C(O)c1ccccc1-n1cncn1,190.0611,[M+H]+,20.0,test,O=C(O)c1ccccc1-n1cncn1 +559872,O=C(O)c1ccccc1-n1cncn1,190.0611,[M+H]+,45.0,test,O=C(O)c1ccccc1-n1cncn1 +559873,O=C(O)c1ccccc1-n1cncn1,190.0611,[M+H]+,60.0,test,O=C(O)c1ccccc1-n1cncn1 +559874,O=C(O)c1ccccc1-n1cncn1,190.0611,[M+H]+,20.0,test,O=C(O)c1ccccc1-n1cncn1 +559875,O=C(O)c1nccc(-n2cccn2)c1,190.0611,[M+H]+,30.0,test,O=C(O)c1cc(-n2cccn2)ccn1 +559876,O=C(O)c1nccc(-n2cccn2)c1,190.0611,[M+H]+,30.0,test,O=C(O)c1cc(-n2cccn2)ccn1 +559877,O=C(O)c1nccc(-n2cccn2)c1,190.0611,[M+H]+,20.0,test,O=C(O)c1cc(-n2cccn2)ccn1 +559878,O=C(O)c1nccc(-n2cccn2)c1,190.0611,[M+H]+,60.0,test,O=C(O)c1cc(-n2cccn2)ccn1 +559879,O=C(O)c1nccc(-n2cccn2)c1,190.0611,[M+H]+,30.0,test,O=C(O)c1cc(-n2cccn2)ccn1 +559880,O=C(O)c1nccc(-n2cccn2)c1,190.0611,[M+H]+,20.0,test,O=C(O)c1cc(-n2cccn2)ccn1 +559881,O=C(O)c1nccc(-n2cccn2)c1,190.0611,[M+H]+,60.0,test,O=C(O)c1cc(-n2cccn2)ccn1 +559882,O=C(O)c1nccc(-n2cccn2)c1,190.0611,[M+H]+,30.0,test,O=C(O)c1cc(-n2cccn2)ccn1 +559883,O=C(O)c1cn(-c2ccccc2)nn1,190.0611,[M+H]+,20.0,test,O=C(O)c1cn(-c2ccccc2)nn1 +559884,O=C(O)c1cn(-c2ccccc2)nn1,190.0611,[M+H]+,20.0,test,O=C(O)c1cn(-c2ccccc2)nn1 +559885,O=C(O)c1cn(-c2ccccc2)nn1,190.0611,[M+H]+,60.0,test,O=C(O)c1cn(-c2ccccc2)nn1 +559886,O=C(O)c1cn(-c2ccccc2)nn1,190.0611,[M+H]+,30.0,test,O=C(O)c1cn(-c2ccccc2)nn1 +559887,O=C(O)c1cn(-c2ccccc2)nn1,190.0611,[M+H]+,20.0,test,O=C(O)c1cn(-c2ccccc2)nn1 +559888,O=C(O)c1cn(-c2ccccc2)nn1,190.0611,[M+H]+,60.0,test,O=C(O)c1cn(-c2ccccc2)nn1 +559889,O=C(O)c1cn(-c2ccccc2)nn1,190.0611,[M+H]+,30.0,test,O=C(O)c1cn(-c2ccccc2)nn1 +559890,O=C(O)c1cn(-c2ccccc2)nn1,190.0611,[M+H]+,20.0,test,O=C(O)c1cn(-c2ccccc2)nn1 +559891,O=C(O)c1cnc(-n2ccnc2)cc1,190.0611,[M+H]+,20.0,test,O=C(O)c1ccc(-n2ccnc2)nc1 +559892,O=C(O)c1cnc(-n2ccnc2)cc1,190.0611,[M+H]+,20.0,test,O=C(O)c1ccc(-n2ccnc2)nc1 +559893,O=C(O)c1cnc(-n2ccnc2)cc1,190.0611,[M+H]+,60.0,test,O=C(O)c1ccc(-n2ccnc2)nc1 +559894,O=C(O)c1cnc(-n2ccnc2)cc1,190.0611,[M+H]+,30.0,test,O=C(O)c1ccc(-n2ccnc2)nc1 +559895,O=C(O)c1cnc(-n2ccnc2)cc1,190.0611,[M+H]+,20.0,test,O=C(O)c1ccc(-n2ccnc2)nc1 +559896,O=C(O)c1cnc(-n2ccnc2)cc1,190.0611,[M+H]+,45.0,test,O=C(O)c1ccc(-n2ccnc2)nc1 +559897,O=C(O)c1cnc(-n2ccnc2)cc1,190.0611,[M+H]+,60.0,test,O=C(O)c1ccc(-n2ccnc2)nc1 +559898,O=C(O)c1cnc(-n2ccnc2)cc1,190.0611,[M+H]+,20.0,test,O=C(O)c1ccc(-n2ccnc2)nc1 +559899,O=C(O)c1cnc(-n2ccnc2)cc1,190.0611,[M+H]+,45.0,test,O=C(O)c1ccc(-n2ccnc2)nc1 +559900,NC(C(=O)O)c1ccc(C(F)(F)F)cc1,218.04344,[M-H]-,20.0,test,NC(C(=O)O)c1ccc(C(F)(F)F)cc1 +559901,NC(C(=O)O)c1ccc(C(F)(F)F)cc1,218.04344,[M-H]-,20.0,test,NC(C(=O)O)c1ccc(C(F)(F)F)cc1 +559902,NC(C(=O)O)c1ccc(C(F)(F)F)cc1,218.04344,[M-H]-,30.0,test,NC(C(=O)O)c1ccc(C(F)(F)F)cc1 +559903,NC(C(=O)O)c1ccc(C(F)(F)F)cc1,218.04344,[M-H]-,20.0,test,NC(C(=O)O)c1ccc(C(F)(F)F)cc1 +559904,O=C(O)CNc1ccccc1C(F)(F)F,218.04344,[M-H]-,20.0,test,O=C(O)CNc1ccccc1C(F)(F)F +559905,O=C(O)CNc1ccccc1C(F)(F)F,218.04344,[M-H]-,20.0,test,O=C(O)CNc1ccccc1C(F)(F)F +559906,O=C(O)CNc1ccccc1C(F)(F)F,218.04344,[M-H]-,60.0,test,O=C(O)CNc1ccccc1C(F)(F)F +559907,O=C(O)CNc1ccccc1C(F)(F)F,218.04344,[M-H]-,30.0,test,O=C(O)CNc1ccccc1C(F)(F)F +559908,O=C(O)CNc1ccccc1C(F)(F)F,218.04344,[M-H]-,20.0,test,O=C(O)CNc1ccccc1C(F)(F)F +559909,O=C(O)CNc1ccccc1C(F)(F)F,218.04344,[M-H]-,60.0,test,O=C(O)CNc1ccccc1C(F)(F)F +559910,O=C(O)CNc1ccccc1C(F)(F)F,218.04344,[M-H]-,30.0,test,O=C(O)CNc1ccccc1C(F)(F)F +559911,O=C(O)CNc1ccccc1C(F)(F)F,218.04344,[M-H]-,20.0,test,O=C(O)CNc1ccccc1C(F)(F)F +559912,O=C(O)CNc1cccc(C(F)(F)F)c1,218.04344,[M-H]-,20.0,test,O=C(O)CNc1cccc(C(F)(F)F)c1 +559913,O=C(O)CNc1cccc(C(F)(F)F)c1,218.04344,[M-H]-,20.0,test,O=C(O)CNc1cccc(C(F)(F)F)c1 +559914,O=C(O)CNc1cccc(C(F)(F)F)c1,218.04344,[M-H]-,60.0,test,O=C(O)CNc1cccc(C(F)(F)F)c1 +559915,O=C(O)CNc1cccc(C(F)(F)F)c1,218.04344,[M-H]-,30.0,test,O=C(O)CNc1cccc(C(F)(F)F)c1 +559916,O=C(O)CNc1cccc(C(F)(F)F)c1,218.04344,[M-H]-,20.0,test,O=C(O)CNc1cccc(C(F)(F)F)c1 +559917,O=C(O)CNc1cccc(C(F)(F)F)c1,218.04344,[M-H]-,60.0,test,O=C(O)CNc1cccc(C(F)(F)F)c1 +559918,O=C(O)CNc1cccc(C(F)(F)F)c1,218.04344,[M-H]-,30.0,test,O=C(O)CNc1cccc(C(F)(F)F)c1 +559919,O=C(O)CNc1cccc(C(F)(F)F)c1,218.04344,[M-H]-,20.0,test,O=C(O)CNc1cccc(C(F)(F)F)c1 +559920,NC(C(=O)O)c1ccc(C(F)(F)F)cc1,220.05799,[M+H]+,20.0,test,NC(C(=O)O)c1ccc(C(F)(F)F)cc1 +559921,NC(C(=O)O)c1ccc(C(F)(F)F)cc1,220.05799,[M+H]+,20.0,test,NC(C(=O)O)c1ccc(C(F)(F)F)cc1 +559922,NC(C(=O)O)c1ccc(C(F)(F)F)cc1,220.05799,[M+H]+,60.0,test,NC(C(=O)O)c1ccc(C(F)(F)F)cc1 +559923,NC(C(=O)O)c1ccc(C(F)(F)F)cc1,220.05799,[M+H]+,15.0,test,NC(C(=O)O)c1ccc(C(F)(F)F)cc1 +559924,NC(C(=O)O)c1ccc(C(F)(F)F)cc1,220.05799,[M+H]+,20.0,test,NC(C(=O)O)c1ccc(C(F)(F)F)cc1 +559925,NC(C(=O)O)c1ccc(C(F)(F)F)cc1,220.05799,[M+H]+,60.0,test,NC(C(=O)O)c1ccc(C(F)(F)F)cc1 +559926,NC(C(=O)O)c1ccc(C(F)(F)F)cc1,220.05799,[M+H]+,15.0,test,NC(C(=O)O)c1ccc(C(F)(F)F)cc1 +559927,NC(C(=O)O)c1ccc(C(F)(F)F)cc1,220.05799,[M+H]+,20.0,test,NC(C(=O)O)c1ccc(C(F)(F)F)cc1 +559928,O=C(O)CNc1cccc(C(F)(F)F)c1,220.05799,[M+H]+,20.0,test,O=C(O)CNc1cccc(C(F)(F)F)c1 +559929,O=C(O)CNc1cccc(C(F)(F)F)c1,220.05799,[M+H]+,20.0,test,O=C(O)CNc1cccc(C(F)(F)F)c1 +559930,O=C(O)CNc1cccc(C(F)(F)F)c1,220.05799,[M+H]+,60.0,test,O=C(O)CNc1cccc(C(F)(F)F)c1 +559931,O=C(O)CNc1cccc(C(F)(F)F)c1,220.05799,[M+H]+,30.0,test,O=C(O)CNc1cccc(C(F)(F)F)c1 +559932,O=C(O)CNc1cccc(C(F)(F)F)c1,220.05799,[M+H]+,20.0,test,O=C(O)CNc1cccc(C(F)(F)F)c1 +559933,O=C(O)CNc1cccc(C(F)(F)F)c1,220.05799,[M+H]+,60.0,test,O=C(O)CNc1cccc(C(F)(F)F)c1 +559934,O=C(O)CNc1cccc(C(F)(F)F)c1,220.05799,[M+H]+,30.0,test,O=C(O)CNc1cccc(C(F)(F)F)c1 +559935,O=C(O)CNc1cccc(C(F)(F)F)c1,220.05799,[M+H]+,20.0,test,O=C(O)CNc1cccc(C(F)(F)F)c1 +559936,O=C(O)CNc1ccccc1C(F)(F)F,220.05799,[M+H]+,20.0,test,O=C(O)CNc1ccccc1C(F)(F)F +559937,O=C(O)CNc1ccccc1C(F)(F)F,220.05799,[M+H]+,20.0,test,O=C(O)CNc1ccccc1C(F)(F)F +559938,O=C(O)CNc1ccccc1C(F)(F)F,220.05799,[M+H]+,60.0,test,O=C(O)CNc1ccccc1C(F)(F)F +559939,O=C(O)CNc1ccccc1C(F)(F)F,220.05799,[M+H]+,30.0,test,O=C(O)CNc1ccccc1C(F)(F)F +559940,O=C(O)CNc1ccccc1C(F)(F)F,220.05799,[M+H]+,20.0,test,O=C(O)CNc1ccccc1C(F)(F)F +559941,CC(=O)Nc1c(C(=O)O)c(F)ccc1,196.04155,[M-H]-,20.0,test,CC(=O)Nc1cccc(F)c1C(=O)O +559942,CC(=O)Nc1c(C(=O)O)c(F)ccc1,196.04155,[M-H]-,20.0,test,CC(=O)Nc1cccc(F)c1C(=O)O +559943,CC(=O)Nc1c(C(=O)O)c(F)ccc1,196.04155,[M-H]-,60.0,test,CC(=O)Nc1cccc(F)c1C(=O)O +559944,CC(=O)Nc1c(C(=O)O)c(F)ccc1,196.04155,[M-H]-,30.0,test,CC(=O)Nc1cccc(F)c1C(=O)O +559945,CC(=O)Nc1c(C(=O)O)c(F)ccc1,196.04155,[M-H]-,20.0,test,CC(=O)Nc1cccc(F)c1C(=O)O +559946,O=C(O)CNC(=O)c1ccccc1F,196.04155,[M-H]-,20.0,test,O=C(O)CNC(=O)c1ccccc1F +559947,O=C(O)CNC(=O)c1ccccc1F,196.04155,[M-H]-,20.0,test,O=C(O)CNC(=O)c1ccccc1F +559948,O=C(O)CNC(=O)c1ccccc1F,196.04155,[M-H]-,60.0,test,O=C(O)CNC(=O)c1ccccc1F +559949,O=C(O)CNC(=O)c1ccccc1F,196.04155,[M-H]-,30.0,test,O=C(O)CNC(=O)c1ccccc1F +559950,O=C(O)CNC(=O)c1ccccc1F,196.04155,[M-H]-,20.0,test,O=C(O)CNC(=O)c1ccccc1F +559951,CC(=O)Nc1c(C(=O)O)ccc(F)c1,196.04155,[M-H]-,20.0,test,CC(=O)Nc1cc(F)ccc1C(=O)O +559952,CC(=O)Nc1c(C(=O)O)ccc(F)c1,196.04155,[M-H]-,20.0,test,CC(=O)Nc1cc(F)ccc1C(=O)O +559953,CC(=O)Nc1c(C(=O)O)ccc(F)c1,196.04155,[M-H]-,60.0,test,CC(=O)Nc1cc(F)ccc1C(=O)O +559954,CC(=O)Nc1c(C(=O)O)ccc(F)c1,196.04155,[M-H]-,30.0,test,CC(=O)Nc1cc(F)ccc1C(=O)O +559955,CC(=O)Nc1c(C(=O)O)ccc(F)c1,196.04155,[M-H]-,20.0,test,CC(=O)Nc1cc(F)ccc1C(=O)O +559956,CC(=O)Nc1c(C(=O)O)ccc(F)c1,196.04155,[M-H]-,60.0,test,CC(=O)Nc1cc(F)ccc1C(=O)O +559957,CC(=O)Nc1c(C(=O)O)ccc(F)c1,196.04155,[M-H]-,30.0,test,CC(=O)Nc1cc(F)ccc1C(=O)O +559958,CC(=O)Nc1c(C(=O)O)ccc(F)c1,196.04155,[M-H]-,20.0,test,CC(=O)Nc1cc(F)ccc1C(=O)O +559959,O=C(O)CNC(=O)c1cc(F)ccc1,196.04155,[M-H]-,20.0,test,O=C(O)CNC(=O)c1cccc(F)c1 +559960,O=C(O)CNC(=O)c1cc(F)ccc1,196.04155,[M-H]-,20.0,test,O=C(O)CNC(=O)c1cccc(F)c1 +559961,O=C(O)CNC(=O)c1cc(F)ccc1,196.04155,[M-H]-,60.0,test,O=C(O)CNC(=O)c1cccc(F)c1 +559962,O=C(O)CNC(=O)c1cc(F)ccc1,196.04155,[M-H]-,30.0,test,O=C(O)CNC(=O)c1cccc(F)c1 +559963,O=C(O)CNC(=O)c1cc(F)ccc1,196.04155,[M-H]-,20.0,test,O=C(O)CNC(=O)c1cccc(F)c1 +559964,O=C(O)CNC(=O)c1ccc(F)cc1,196.04155,[M-H]-,20.0,test,O=C(O)CNC(=O)c1ccc(F)cc1 +559965,O=C(O)CNC(=O)c1ccc(F)cc1,196.04155,[M-H]-,20.0,test,O=C(O)CNC(=O)c1ccc(F)cc1 +559966,O=C(O)CNC(=O)c1ccc(F)cc1,196.04155,[M-H]-,60.0,test,O=C(O)CNC(=O)c1ccc(F)cc1 +559967,O=C(O)CNC(=O)c1ccc(F)cc1,196.04155,[M-H]-,30.0,test,O=C(O)CNC(=O)c1ccc(F)cc1 +559968,O=C(O)CNC(=O)c1ccc(F)cc1,196.04155,[M-H]-,20.0,test,O=C(O)CNC(=O)c1ccc(F)cc1 +559969,O=C(O)CNC(=O)c1ccc(F)cc1,196.04155,[M-H]-,60.0,test,O=C(O)CNC(=O)c1ccc(F)cc1 +559970,O=C(O)CNC(=O)c1ccc(F)cc1,196.04155,[M-H]-,30.0,test,O=C(O)CNC(=O)c1ccc(F)cc1 +559971,O=C(O)CNC(=O)c1ccc(F)cc1,196.04155,[M-H]-,20.0,test,O=C(O)CNC(=O)c1ccc(F)cc1 +559972,CC(=O)Nc1cc(C(=O)O)c(F)cc1,196.04155,[M-H]-,20.0,test,CC(=O)Nc1ccc(F)c(C(=O)O)c1 +559973,CC(=O)Nc1cc(C(=O)O)c(F)cc1,196.04155,[M-H]-,20.0,test,CC(=O)Nc1ccc(F)c(C(=O)O)c1 +559974,CC(=O)Nc1cc(C(=O)O)c(F)cc1,196.04155,[M-H]-,60.0,test,CC(=O)Nc1ccc(F)c(C(=O)O)c1 +559975,CC(=O)Nc1cc(C(=O)O)c(F)cc1,196.04155,[M-H]-,15.0,test,CC(=O)Nc1ccc(F)c(C(=O)O)c1 +559976,CC(=O)Nc1cc(C(=O)O)c(F)cc1,196.04155,[M-H]-,20.0,test,CC(=O)Nc1ccc(F)c(C(=O)O)c1 +559977,CC(=O)Nc1c(F)ccc(C(=O)O)c1,196.04155,[M-H]-,20.0,test,CC(=O)Nc1cc(C(=O)O)ccc1F +559978,CC(=O)Nc1c(F)ccc(C(=O)O)c1,196.04155,[M-H]-,20.0,test,CC(=O)Nc1cc(C(=O)O)ccc1F +559979,CC(=O)Nc1c(F)ccc(C(=O)O)c1,196.04155,[M-H]-,60.0,test,CC(=O)Nc1cc(C(=O)O)ccc1F +559980,CC(=O)Nc1c(F)ccc(C(=O)O)c1,196.04155,[M-H]-,30.0,test,CC(=O)Nc1cc(C(=O)O)ccc1F +559981,CC(=O)Nc1c(F)ccc(C(=O)O)c1,196.04155,[M-H]-,20.0,test,CC(=O)Nc1cc(C(=O)O)ccc1F +559982,O=C(O)CNC(=O)c1ccccc1F,198.0561,[M+H]+,20.0,test,O=C(O)CNC(=O)c1ccccc1F +559983,O=C(O)CNC(=O)c1ccccc1F,198.0561,[M+H]+,20.0,test,O=C(O)CNC(=O)c1ccccc1F +559984,O=C(O)CNC(=O)c1ccccc1F,198.0561,[M+H]+,60.0,test,O=C(O)CNC(=O)c1ccccc1F +559985,O=C(O)CNC(=O)c1ccccc1F,198.0561,[M+H]+,15.0,test,O=C(O)CNC(=O)c1ccccc1F +559986,O=C(O)CNC(=O)c1ccccc1F,198.0561,[M+H]+,20.0,test,O=C(O)CNC(=O)c1ccccc1F +559987,CC(=O)Nc1cc(C(=O)O)c(F)cc1,198.0561,[M+H]+,20.0,test,CC(=O)Nc1ccc(F)c(C(=O)O)c1 +559988,CC(=O)Nc1cc(C(=O)O)c(F)cc1,198.0561,[M+H]+,20.0,test,CC(=O)Nc1ccc(F)c(C(=O)O)c1 +559989,CC(=O)Nc1cc(C(=O)O)c(F)cc1,198.0561,[M+H]+,60.0,test,CC(=O)Nc1ccc(F)c(C(=O)O)c1 +559990,CC(=O)Nc1cc(C(=O)O)c(F)cc1,198.0561,[M+H]+,30.0,test,CC(=O)Nc1ccc(F)c(C(=O)O)c1 +559991,CC(=O)Nc1cc(C(=O)O)c(F)cc1,198.0561,[M+H]+,20.0,test,CC(=O)Nc1ccc(F)c(C(=O)O)c1 +559992,Ic1ccc(CSc2ncn[nH]2)cc1,315.94109,[M-H]-,20.0,test,Ic1ccc(CSc2ncn[nH]2)cc1 +559993,Ic1ccc(CSc2ncn[nH]2)cc1,315.94109,[M-H]-,20.0,test,Ic1ccc(CSc2ncn[nH]2)cc1 +559994,Ic1ccc(CSc2ncn[nH]2)cc1,315.94109,[M-H]-,60.0,test,Ic1ccc(CSc2ncn[nH]2)cc1 +559995,Ic1ccc(CSc2ncn[nH]2)cc1,315.94109,[M-H]-,30.0,test,Ic1ccc(CSc2ncn[nH]2)cc1 +559996,Ic1ccc(CSc2ncn[nH]2)cc1,315.94109,[M-H]-,20.0,test,Ic1ccc(CSc2ncn[nH]2)cc1 +559997,CS(=O)(=O)c1nc(C(=O)O)c2ccccn12,239.0132,[M-H]-,20.0,test,CS(=O)(=O)c1nc(C(=O)O)c2ccccn12 +559998,CS(=O)(=O)c1nc(C(=O)O)c2ccccn12,239.0132,[M-H]-,20.0,test,CS(=O)(=O)c1nc(C(=O)O)c2ccccn12 +559999,CS(=O)(=O)c1nc(C(=O)O)c2ccccn12,239.0132,[M-H]-,60.0,test,CS(=O)(=O)c1nc(C(=O)O)c2ccccn12 +560000,CS(=O)(=O)c1nc(C(=O)O)c2ccccn12,239.0132,[M-H]-,15.0,test,CS(=O)(=O)c1nc(C(=O)O)c2ccccn12 +560001,CS(=O)(=O)c1nc(C(=O)O)c2ccccn12,239.0132,[M-H]-,20.0,test,CS(=O)(=O)c1nc(C(=O)O)c2ccccn12 +560002,CS(=O)(=O)c1nc(C(=O)O)c2ccccn12,223.01719,[M+H-H2O]+,20.0,test,CS(=O)(=O)c1nc(C(=O)O)c2ccccn12 +560003,CS(=O)(=O)c1nc(C(=O)O)c2ccccn12,223.01719,[M+H-H2O]+,20.0,test,CS(=O)(=O)c1nc(C(=O)O)c2ccccn12 +560004,CS(=O)(=O)c1nc(C(=O)O)c2ccccn12,223.01719,[M+H-H2O]+,60.0,test,CS(=O)(=O)c1nc(C(=O)O)c2ccccn12 +560005,CS(=O)(=O)c1nc(C(=O)O)c2ccccn12,223.01719,[M+H-H2O]+,30.0,test,CS(=O)(=O)c1nc(C(=O)O)c2ccccn12 +560006,CS(=O)(=O)c1nc(C(=O)O)c2ccccn12,223.01719,[M+H-H2O]+,20.0,test,CS(=O)(=O)c1nc(C(=O)O)c2ccccn12 +560007,CS(=O)(=O)c1nc(C(=O)O)c2ccccn12,241.02775,[M+H]+,20.0,test,CS(=O)(=O)c1nc(C(=O)O)c2ccccn12 +560008,CS(=O)(=O)c1nc(C(=O)O)c2ccccn12,241.02775,[M+H]+,20.0,test,CS(=O)(=O)c1nc(C(=O)O)c2ccccn12 +560009,CS(=O)(=O)c1nc(C(=O)O)c2ccccn12,241.02775,[M+H]+,30.0,test,CS(=O)(=O)c1nc(C(=O)O)c2ccccn12 +560010,CS(=O)(=O)c1nc(C(=O)O)c2ccccn12,241.02775,[M+H]+,60.0,test,CS(=O)(=O)c1nc(C(=O)O)c2ccccn12 +560011,CS(=O)(=O)c1nc(C(=O)O)c2ccccn12,241.02775,[M+H]+,15.0,test,CS(=O)(=O)c1nc(C(=O)O)c2ccccn12 +560012,CS(=O)(=O)c1nc(C(=O)O)c2ccccn12,241.02775,[M+H]+,20.0,test,CS(=O)(=O)c1nc(C(=O)O)c2ccccn12 +560013,CS(=O)(=O)c1nc(C(=O)O)c2ccccn12,241.02775,[M+H]+,60.0,test,CS(=O)(=O)c1nc(C(=O)O)c2ccccn12 +560014,CS(=O)(=O)c1nc(C(=O)O)c2ccccn12,241.02775,[M+H]+,20.0,test,CS(=O)(=O)c1nc(C(=O)O)c2ccccn12 +560015,CS(=O)(=O)c1nc(C(=O)O)c2ccccn12,263.0097,[M+Na]+,20.0,test,CS(=O)(=O)c1nc(C(=O)O)c2ccccn12 +560016,CS(=O)(=O)c1nc(C(=O)O)c2ccccn12,263.0097,[M+Na]+,60.0,test,CS(=O)(=O)c1nc(C(=O)O)c2ccccn12 +560017,CS(=O)(=O)c1nc(C(=O)O)c2ccccn12,263.0097,[M+Na]+,30.0,test,CS(=O)(=O)c1nc(C(=O)O)c2ccccn12 +560018,CS(=O)(=O)c1nc(C(=O)O)c2ccccn12,263.0097,[M+Na]+,20.0,test,CS(=O)(=O)c1nc(C(=O)O)c2ccccn12 +560019,N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O,431.85991,[M-H]-,20.0,test,N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O +560020,N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O,431.85991,[M-H]-,20.0,test,N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O +560021,N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O,431.85991,[M-H]-,60.0,test,N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O +560022,N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O,431.85991,[M-H]-,30.0,test,N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O +560023,N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O,431.85991,[M-H]-,20.0,test,N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O +560024,N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O,431.85991,[M-H]-,20.0,test,N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O +560025,N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O,431.85991,[M-H]-,20.0,test,N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O +560026,N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O,431.85991,[M-H]-,60.0,test,N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O +560027,N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O,431.85991,[M-H]-,30.0,test,N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O +560028,N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O,431.85991,[M-H]-,20.0,test,N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O +560029,N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O,431.85991,[M-H]-,60.0,test,N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O +560030,N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O,431.85991,[M-H]-,30.0,test,N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O +560031,N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O,431.85991,[M-H]-,20.0,test,N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O +560032,N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O,433.87446,[M+H]+,20.0,test,N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O +560033,N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O,433.87446,[M+H]+,20.0,test,N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O +560034,N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O,433.87446,[M+H]+,60.0,test,N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O +560035,N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O,433.87446,[M+H]+,30.0,test,N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O +560036,N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O,433.87446,[M+H]+,20.0,test,N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O +560037,N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O,433.87446,[M+H]+,60.0,test,N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O +560038,N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O,433.87446,[M+H]+,30.0,test,N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O +560039,N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O,433.87446,[M+H]+,20.0,test,N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O +560040,N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O,433.87446,[M+H]+,20.0,test,N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O +560041,N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O,433.87446,[M+H]+,20.0,test,N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O +560042,N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O,433.87446,[M+H]+,60.0,test,N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O +560043,N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O,433.87446,[M+H]+,30.0,test,N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O +560044,N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O,433.87446,[M+H]+,20.0,test,N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O +560045,N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O,433.87446,[M+H]+,60.0,test,N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O +560046,N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O,433.87446,[M+H]+,30.0,test,N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O +560047,N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O,433.87446,[M+H]+,20.0,test,N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O +560048,Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,254.00634,[M-H]-,20.0,test,Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 +560049,Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,254.00634,[M-H]-,20.0,test,Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 +560050,Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,254.00634,[M-H]-,60.0,test,Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 +560051,Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,254.00634,[M-H]-,30.0,test,Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 +560052,Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,254.00634,[M-H]-,20.0,test,Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 +560053,Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,256.02089,[M+H]+,30.0,test,Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 +560054,Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,256.02089,[M+H]+,30.0,test,Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 +560055,Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,256.02089,[M+H]+,20.0,test,Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 +560056,Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,256.02089,[M+H]+,60.0,test,Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 +560057,Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,256.02089,[M+H]+,30.0,test,Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 +560058,Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,254.00634,[M-H]-,20.0,test,Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 +560059,Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,254.00634,[M-H]-,20.0,test,Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 +560060,Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,254.00634,[M-H]-,60.0,test,Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 +560061,Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,254.00634,[M-H]-,30.0,test,Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 +560062,Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,254.00634,[M-H]-,20.0,test,Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 +560063,Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,254.00634,[M-H]-,20.0,test,Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 +560064,Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,254.00634,[M-H]-,20.0,test,Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 +560065,Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,254.00634,[M-H]-,60.0,test,Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 +560066,Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,254.00634,[M-H]-,30.0,test,Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 +560067,Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,254.00634,[M-H]-,20.0,test,Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 +560068,Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,256.02089,[M+H]+,20.0,test,Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 +560069,Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,256.02089,[M+H]+,20.0,test,Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 +560070,Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,256.02089,[M+H]+,60.0,test,Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 +560071,Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,256.02089,[M+H]+,30.0,test,Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 +560072,Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,256.02089,[M+H]+,20.0,test,Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 +560073,Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,256.02089,[M+H]+,60.0,test,Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 +560074,Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,256.02089,[M+H]+,30.0,test,Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 +560075,Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,256.02089,[M+H]+,20.0,test,Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 +560076,Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,256.02089,[M+H]+,20.0,test,Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 +560077,Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,256.02089,[M+H]+,20.0,test,Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 +560078,Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,256.02089,[M+H]+,60.0,test,Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 +560079,Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,256.02089,[M+H]+,30.0,test,Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 +560080,Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,256.02089,[M+H]+,20.0,test,Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 +560081,Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,256.02089,[M+H]+,60.0,test,Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 +560082,Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,256.02089,[M+H]+,30.0,test,Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 +560083,Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,256.02089,[M+H]+,20.0,test,Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 diff --git a/split_A_full_msnlib/test_spectra.csv.gz b/split_A_full_msnlib/test_spectra.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..d00a2a0a2ffef4fc4b2e18fc7316c0cf43f227a6 --- /dev/null +++ b/split_A_full_msnlib/test_spectra.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:afb5c538d969bbfccd626a02a78572083a0830a8af0c52a39a45403e3ec71352 +size 409844 diff --git a/split_A_full_msnlib/val_spectra.csv b/split_A_full_msnlib/val_spectra.csv new file mode 100644 index 0000000000000000000000000000000000000000..2e45dfb4c39e98e737543c7038b100503d98edd0 --- /dev/null +++ b/split_A_full_msnlib/val_spectra.csv @@ -0,0 +1,55981 @@ +row_index,smiles,precursor_mz,adduct,collision_energy,fold,canonical_isomeric_smiles +446667,Cc1nn(C(=O)c2nn(C)cc2Cl)c(C)c1Br,316.97993,[M+H]+,20.0,val,Cc1nn(C(=O)c2nn(C)cc2Cl)c(C)c1Br +446668,Cc1nn(C(=O)c2nn(C)cc2Cl)c(C)c1Br,316.97993,[M+H]+,20.0,val,Cc1nn(C(=O)c2nn(C)cc2Cl)c(C)c1Br +446669,Cc1nn(C(=O)c2nn(C)cc2Cl)c(C)c1Br,316.97993,[M+H]+,60.0,val,Cc1nn(C(=O)c2nn(C)cc2Cl)c(C)c1Br +446670,Cc1nn(C(=O)c2nn(C)cc2Cl)c(C)c1Br,316.97993,[M+H]+,15.0,val,Cc1nn(C(=O)c2nn(C)cc2Cl)c(C)c1Br +446671,Cc1nn(C(=O)c2nn(C)cc2Cl)c(C)c1Br,316.97993,[M+H]+,20.0,val,Cc1nn(C(=O)c2nn(C)cc2Cl)c(C)c1Br +446672,CSc1nc(=O)c(-c2ccccc2N)n[nH]1,233.05026,[M-H]-,20.0,val,CSc1nc(=O)c(-c2ccccc2N)n[nH]1 +446673,CSc1nc(=O)c(-c2ccccc2N)n[nH]1,233.05026,[M-H]-,20.0,val,CSc1nc(=O)c(-c2ccccc2N)n[nH]1 +446674,CSc1nc(=O)c(-c2ccccc2N)n[nH]1,233.05026,[M-H]-,60.0,val,CSc1nc(=O)c(-c2ccccc2N)n[nH]1 +446675,CSc1nc(=O)c(-c2ccccc2N)n[nH]1,233.05026,[M-H]-,20.0,val,CSc1nc(=O)c(-c2ccccc2N)n[nH]1 +446676,CSc1nc(=O)c(-c2ccccc2N)n[nH]1,233.05026,[M-H]-,45.0,val,CSc1nc(=O)c(-c2ccccc2N)n[nH]1 +446677,CSc1nc(=O)c(-c2ccccc2N)n[nH]1,233.05026,[M-H]-,60.0,val,CSc1nc(=O)c(-c2ccccc2N)n[nH]1 +446678,CSc1nc(=O)c(-c2ccccc2N)n[nH]1,233.05026,[M-H]-,20.0,val,CSc1nc(=O)c(-c2ccccc2N)n[nH]1 +446679,CSc1nc(=O)c(-c2ccccc2N)n[nH]1,233.05026,[M-H]-,45.0,val,CSc1nc(=O)c(-c2ccccc2N)n[nH]1 +446680,CSc1nc(=O)c(-c2ccccc2N)n[nH]1,217.05425,[M+H-H2O]+,20.0,val,CSc1nc(=O)c(-c2ccccc2N)n[nH]1 +446681,CSc1nc(=O)c(-c2ccccc2N)n[nH]1,217.05425,[M+H-H2O]+,60.0,val,CSc1nc(=O)c(-c2ccccc2N)n[nH]1 +446682,CSc1nc(=O)c(-c2ccccc2N)n[nH]1,217.05425,[M+H-H2O]+,20.0,val,CSc1nc(=O)c(-c2ccccc2N)n[nH]1 +446683,CSc1nc(=O)c(-c2ccccc2N)n[nH]1,217.05425,[M+H-H2O]+,20.0,val,CSc1nc(=O)c(-c2ccccc2N)n[nH]1 +446684,CSc1nc(=O)c(-c2ccccc2N)n[nH]1,235.06481,[M+H]+,20.0,val,CSc1nc(=O)c(-c2ccccc2N)n[nH]1 +446685,CSc1nc(=O)c(-c2ccccc2N)n[nH]1,235.06481,[M+H]+,20.0,val,CSc1nc(=O)c(-c2ccccc2N)n[nH]1 +446686,CSc1nc(=O)c(-c2ccccc2N)n[nH]1,235.06481,[M+H]+,60.0,val,CSc1nc(=O)c(-c2ccccc2N)n[nH]1 +446687,CSc1nc(=O)c(-c2ccccc2N)n[nH]1,235.06481,[M+H]+,30.0,val,CSc1nc(=O)c(-c2ccccc2N)n[nH]1 +446688,CSc1nc(=O)c(-c2ccccc2N)n[nH]1,235.06481,[M+H]+,20.0,val,CSc1nc(=O)c(-c2ccccc2N)n[nH]1 +446689,CSc1nc(=O)c(-c2ccccc2N)n[nH]1,235.06481,[M+H]+,60.0,val,CSc1nc(=O)c(-c2ccccc2N)n[nH]1 +446690,CSc1nc(=O)c(-c2ccccc2N)n[nH]1,235.06481,[M+H]+,30.0,val,CSc1nc(=O)c(-c2ccccc2N)n[nH]1 +446691,CSc1nc(=O)c(-c2ccccc2N)n[nH]1,235.06481,[M+H]+,20.0,val,CSc1nc(=O)c(-c2ccccc2N)n[nH]1 +446692,O=C(c1ncc(Br)cc1)N1CC(CO)C1,271.00767,[M+H]+,20.0,val,O=C(c1ccc(Br)cn1)N1CC(CO)C1 +446693,O=C(c1ncc(Br)cc1)N1CC(CO)C1,271.00767,[M+H]+,20.0,val,O=C(c1ccc(Br)cn1)N1CC(CO)C1 +446694,O=C(c1ncc(Br)cc1)N1CC(CO)C1,271.00767,[M+H]+,60.0,val,O=C(c1ccc(Br)cn1)N1CC(CO)C1 +446695,O=C(c1ncc(Br)cc1)N1CC(CO)C1,271.00767,[M+H]+,30.0,val,O=C(c1ccc(Br)cn1)N1CC(CO)C1 +446696,O=C(c1ncc(Br)cc1)N1CC(CO)C1,271.00767,[M+H]+,20.0,val,O=C(c1ccc(Br)cn1)N1CC(CO)C1 +446697,FC(F)(F)c1c(Cl)nc(N2CCNCC2)cc1,266.06664,[M+H]+,20.0,val,FC(F)(F)c1ccc(N2CCNCC2)nc1Cl +446698,FC(F)(F)c1c(Cl)nc(N2CCNCC2)cc1,266.06664,[M+H]+,20.0,val,FC(F)(F)c1ccc(N2CCNCC2)nc1Cl +446699,FC(F)(F)c1c(Cl)nc(N2CCNCC2)cc1,266.06664,[M+H]+,60.0,val,FC(F)(F)c1ccc(N2CCNCC2)nc1Cl +446700,FC(F)(F)c1c(Cl)nc(N2CCNCC2)cc1,266.06664,[M+H]+,30.0,val,FC(F)(F)c1ccc(N2CCNCC2)nc1Cl +446701,FC(F)(F)c1c(Cl)nc(N2CCNCC2)cc1,266.06664,[M+H]+,20.0,val,FC(F)(F)c1ccc(N2CCNCC2)nc1Cl +446702,FC(F)(F)c1c(Cl)nc(N2CCNCC2)cc1,266.06664,[M+H]+,60.0,val,FC(F)(F)c1ccc(N2CCNCC2)nc1Cl +446703,FC(F)(F)c1c(Cl)nc(N2CCNCC2)cc1,266.06664,[M+H]+,30.0,val,FC(F)(F)c1ccc(N2CCNCC2)nc1Cl +446704,FC(F)(F)c1c(Cl)nc(N2CCNCC2)cc1,266.06664,[M+H]+,20.0,val,FC(F)(F)c1ccc(N2CCNCC2)nc1Cl +446705,Nc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3F)c2nc(Cl)n1,348.05165,[M+FA]-,20.0,val,Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F +446706,Nc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3F)c2nc(Cl)n1,348.05165,[M+FA]-,20.0,val,Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F +446707,Nc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3F)c2nc(Cl)n1,348.05165,[M+FA]-,60.0,val,Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F +446708,Nc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3F)c2nc(Cl)n1,348.05165,[M+FA]-,15.0,val,Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F +446709,Nc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3F)c2nc(Cl)n1,348.05165,[M+FA]-,20.0,val,Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F +446710,Nc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3F)c2nc(Cl)n1,304.06072,[M+H]+,20.0,val,Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F +446711,Nc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3F)c2nc(Cl)n1,304.06072,[M+H]+,20.0,val,Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F +446712,Nc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3F)c2nc(Cl)n1,304.06072,[M+H]+,60.0,val,Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F +446713,Nc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3F)c2nc(Cl)n1,304.06072,[M+H]+,30.0,val,Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F +446714,Nc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3F)c2nc(Cl)n1,304.06072,[M+H]+,20.0,val,Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F +446715,Nc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3F)c2nc(Cl)n1,302.04617,[M-H]-,20.0,val,Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F +446716,Nc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3F)c2nc(Cl)n1,302.04617,[M-H]-,20.0,val,Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F +446717,Nc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3F)c2nc(Cl)n1,302.04617,[M-H]-,60.0,val,Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F +446718,Nc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3F)c2nc(Cl)n1,302.04617,[M-H]-,30.0,val,Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F +446719,Nc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3F)c2nc(Cl)n1,302.04617,[M-H]-,20.0,val,Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F +446720,Nc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3F)c2nc(Cl)n1,338.02285,[M+Cl]-,20.0,val,Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F +446721,Nc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3F)c2nc(Cl)n1,348.05165,[M+FA]-,20.0,val,Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F +446722,Nc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3F)c2nc(Cl)n1,348.05165,[M+FA]-,20.0,val,Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F +446723,Nc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3F)c2nc(Cl)n1,348.05165,[M+FA]-,60.0,val,Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F +446724,Nc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3F)c2nc(Cl)n1,348.05165,[M+FA]-,15.0,val,Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F +446725,Nc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3F)c2nc(Cl)n1,348.05165,[M+FA]-,20.0,val,Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F +446726,Nc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3F)c2nc(Cl)n1,348.05165,[M+FA]-,60.0,val,Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F +446727,Nc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3F)c2nc(Cl)n1,348.05165,[M+FA]-,15.0,val,Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F +446728,Nc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3F)c2nc(Cl)n1,348.05165,[M+FA]-,20.0,val,Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F +446729,Nc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3F)c2nc(Cl)n1,304.06072,[M+H]+,20.0,val,Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F +446730,Nc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3F)c2nc(Cl)n1,304.06072,[M+H]+,20.0,val,Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F +446731,Nc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3F)c2nc(Cl)n1,304.06072,[M+H]+,60.0,val,Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F +446732,Nc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3F)c2nc(Cl)n1,304.06072,[M+H]+,30.0,val,Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F +446733,Nc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3F)c2nc(Cl)n1,304.06072,[M+H]+,20.0,val,Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F +446734,Nc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3F)c2nc(Cl)n1,304.06072,[M+H]+,60.0,val,Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F +446735,Nc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3F)c2nc(Cl)n1,304.06072,[M+H]+,30.0,val,Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F +446736,Nc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3F)c2nc(Cl)n1,304.06072,[M+H]+,20.0,val,Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F +446737,O=C(O)C(CO)NS(=O)(=O)c1cc2c(cc1)[nH]c(=O)[nH]2,300.02958,[M-H]-,20.0,val,O=C(O)C(CO)NS(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1 +446738,O=C(O)C(CO)NS(=O)(=O)c1cc2c(cc1)[nH]c(=O)[nH]2,300.02958,[M-H]-,20.0,val,O=C(O)C(CO)NS(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1 +446739,O=C(O)C(CO)NS(=O)(=O)c1cc2c(cc1)[nH]c(=O)[nH]2,300.02958,[M-H]-,60.0,val,O=C(O)C(CO)NS(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1 +446740,O=C(O)C(CO)NS(=O)(=O)c1cc2c(cc1)[nH]c(=O)[nH]2,300.02958,[M-H]-,30.0,val,O=C(O)C(CO)NS(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1 +446741,O=C(O)C(CO)NS(=O)(=O)c1cc2c(cc1)[nH]c(=O)[nH]2,300.02958,[M-H]-,20.0,val,O=C(O)C(CO)NS(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1 +446742,O=C(O)c1cc2c(CN(C3CC3)C2)s1,210.05833,[M+H]+,20.0,val,O=C(O)c1cc2c(s1)CN(C1CC1)C2 +446743,O=C(O)c1cc2c(CN(C3CC3)C2)s1,210.05833,[M+H]+,20.0,val,O=C(O)c1cc2c(s1)CN(C1CC1)C2 +446744,O=C(O)c1cc2c(CN(C3CC3)C2)s1,210.05833,[M+H]+,60.0,val,O=C(O)c1cc2c(s1)CN(C1CC1)C2 +446745,O=C(O)c1cc2c(CN(C3CC3)C2)s1,210.05833,[M+H]+,30.0,val,O=C(O)c1cc2c(s1)CN(C1CC1)C2 +446746,O=C(O)c1cc2c(CN(C3CC3)C2)s1,210.05833,[M+H]+,20.0,val,O=C(O)c1cc2c(s1)CN(C1CC1)C2 +446747,O=C(O)c1c(C2CC2)nc(C2CC2)s1,192.04777,[M+H-H2O]+,15.0,val,O=C(O)c1sc(C2CC2)nc1C1CC1 +446748,O=C(O)c1c(C2CC2)nc(C2CC2)s1,192.04777,[M+H-H2O]+,15.0,val,O=C(O)c1sc(C2CC2)nc1C1CC1 +446749,O=C(O)c1c(C2CC2)nc(C2CC2)s1,192.04777,[M+H-H2O]+,60.0,val,O=C(O)c1sc(C2CC2)nc1C1CC1 +446750,O=C(O)c1c(C2CC2)nc(C2CC2)s1,192.04777,[M+H-H2O]+,20.0,val,O=C(O)c1sc(C2CC2)nc1C1CC1 +446751,O=C(O)c1c(C2CC2)nc(C2CC2)s1,192.04777,[M+H-H2O]+,15.0,val,O=C(O)c1sc(C2CC2)nc1C1CC1 +446752,O=C(O)c1c(C2CC2)nc(C2CC2)s1,210.05833,[M+H]+,20.0,val,O=C(O)c1sc(C2CC2)nc1C1CC1 +446753,O=C(O)c1c(C2CC2)nc(C2CC2)s1,210.05833,[M+H]+,20.0,val,O=C(O)c1sc(C2CC2)nc1C1CC1 +446754,O=C(O)c1c(C2CC2)nc(C2CC2)s1,210.05833,[M+H]+,60.0,val,O=C(O)c1sc(C2CC2)nc1C1CC1 +446755,O=C(O)c1c(C2CC2)nc(C2CC2)s1,210.05833,[M+H]+,30.0,val,O=C(O)c1sc(C2CC2)nc1C1CC1 +446756,O=C(O)c1c(C2CC2)nc(C2CC2)s1,210.05833,[M+H]+,20.0,val,O=C(O)c1sc(C2CC2)nc1C1CC1 +446757,O=C(O)c1c(C2CC2)nc(C2CC2)s1,210.05833,[M+H]+,60.0,val,O=C(O)c1sc(C2CC2)nc1C1CC1 +446758,O=C(O)c1c(C2CC2)nc(C2CC2)s1,210.05833,[M+H]+,30.0,val,O=C(O)c1sc(C2CC2)nc1C1CC1 +446759,O=C(O)c1c(C2CC2)nc(C2CC2)s1,210.05833,[M+H]+,20.0,val,O=C(O)c1sc(C2CC2)nc1C1CC1 +446760,O=C(O)c1c(C2CC2)nc(C2CC2)s1,210.05833,[M+H]+,20.0,val,O=C(O)c1sc(C2CC2)nc1C1CC1 +446761,O=C(O)c1c(C2CC2)nc(C2CC2)s1,210.05833,[M+H]+,20.0,val,O=C(O)c1sc(C2CC2)nc1C1CC1 +446762,O=C(O)c1c(C2CC2)nc(C2CC2)s1,210.05833,[M+H]+,60.0,val,O=C(O)c1sc(C2CC2)nc1C1CC1 +446763,O=C(O)c1c(C2CC2)nc(C2CC2)s1,210.05833,[M+H]+,30.0,val,O=C(O)c1sc(C2CC2)nc1C1CC1 +446764,O=C(O)c1c(C2CC2)nc(C2CC2)s1,210.05833,[M+H]+,20.0,val,O=C(O)c1sc(C2CC2)nc1C1CC1 +446765,O=C(O)c1c(C2CC2)nc(C2CC2)s1,210.05833,[M+H]+,60.0,val,O=C(O)c1sc(C2CC2)nc1C1CC1 +446766,O=C(O)c1c(C2CC2)nc(C2CC2)s1,210.05833,[M+H]+,30.0,val,O=C(O)c1sc(C2CC2)nc1C1CC1 +446767,O=C(O)c1c(C2CC2)nc(C2CC2)s1,210.05833,[M+H]+,20.0,val,O=C(O)c1sc(C2CC2)nc1C1CC1 +446768,O=C(O)C1C2CCC1(c1cscn1)C2,192.04777,[M+H-H2O]+,20.0,val,O=C(O)C1C2CCC1(c1cscn1)C2 +446769,O=C(O)C1C2CCC1(c1cscn1)C2,192.04777,[M+H-H2O]+,20.0,val,O=C(O)C1C2CCC1(c1cscn1)C2 +446770,O=C(O)C1C2CCC1(c1cscn1)C2,192.04777,[M+H-H2O]+,60.0,val,O=C(O)C1C2CCC1(c1cscn1)C2 +446771,O=C(O)C1C2CCC1(c1cscn1)C2,192.04777,[M+H-H2O]+,30.0,val,O=C(O)C1C2CCC1(c1cscn1)C2 +446772,O=C(O)C1C2CCC1(c1cscn1)C2,192.04777,[M+H-H2O]+,20.0,val,O=C(O)C1C2CCC1(c1cscn1)C2 +446773,O=C(O)C1C2CCC1(c1cscn1)C2,192.04777,[M+H-H2O]+,60.0,val,O=C(O)C1C2CCC1(c1cscn1)C2 +446774,O=C(O)C1C2CCC1(c1cscn1)C2,192.04777,[M+H-H2O]+,30.0,val,O=C(O)C1C2CCC1(c1cscn1)C2 +446775,O=C(O)C1C2CCC1(c1cscn1)C2,192.04777,[M+H-H2O]+,20.0,val,O=C(O)C1C2CCC1(c1cscn1)C2 +446776,O=C(O)C1C2CCC1(c1cscn1)C2,210.05833,[M+H]+,20.0,val,O=C(O)C1C2CCC1(c1cscn1)C2 +446777,O=C(O)C1C2CCC1(c1cscn1)C2,210.05833,[M+H]+,20.0,val,O=C(O)C1C2CCC1(c1cscn1)C2 +446778,O=C(O)C1C2CCC1(c1cscn1)C2,210.05833,[M+H]+,60.0,val,O=C(O)C1C2CCC1(c1cscn1)C2 +446779,O=C(O)C1C2CCC1(c1cscn1)C2,210.05833,[M+H]+,30.0,val,O=C(O)C1C2CCC1(c1cscn1)C2 +446780,O=C(O)C1C2CCC1(c1cscn1)C2,210.05833,[M+H]+,20.0,val,O=C(O)C1C2CCC1(c1cscn1)C2 +446781,O=C(O)C1C2CCC1(c1cscn1)C2,210.05833,[M+H]+,60.0,val,O=C(O)C1C2CCC1(c1cscn1)C2 +446782,O=C(O)C1C2CCC1(c1cscn1)C2,210.05833,[M+H]+,30.0,val,O=C(O)C1C2CCC1(c1cscn1)C2 +446783,O=C(O)C1C2CCC1(c1cscn1)C2,210.05833,[M+H]+,20.0,val,O=C(O)C1C2CCC1(c1cscn1)C2 +446784,O=C(O)c1cc2c(CN(C3CC3)C2)s1,210.05833,[M+H]+,20.0,val,O=C(O)c1cc2c(s1)CN(C1CC1)C2 +446785,O=C(O)c1cc2c(CN(C3CC3)C2)s1,210.05833,[M+H]+,20.0,val,O=C(O)c1cc2c(s1)CN(C1CC1)C2 +446786,O=C(O)c1cc2c(CN(C3CC3)C2)s1,210.05833,[M+H]+,60.0,val,O=C(O)c1cc2c(s1)CN(C1CC1)C2 +446787,O=C(O)c1cc2c(CN(C3CC3)C2)s1,210.05833,[M+H]+,30.0,val,O=C(O)c1cc2c(s1)CN(C1CC1)C2 +446788,O=C(O)c1cc2c(CN(C3CC3)C2)s1,210.05833,[M+H]+,20.0,val,O=C(O)c1cc2c(s1)CN(C1CC1)C2 +446789,Cc1nnc(N2CC(Cn3cc(Br)cn3)C2)s1,314.00695,[M+H]+,20.0,val,Cc1nnc(N2CC(Cn3cc(Br)cn3)C2)s1 +446790,Cc1nnc(N2CC(Cn3cc(Br)cn3)C2)s1,314.00695,[M+H]+,20.0,val,Cc1nnc(N2CC(Cn3cc(Br)cn3)C2)s1 +446791,Cc1nnc(N2CC(Cn3cc(Br)cn3)C2)s1,314.00695,[M+H]+,60.0,val,Cc1nnc(N2CC(Cn3cc(Br)cn3)C2)s1 +446792,Cc1nnc(N2CC(Cn3cc(Br)cn3)C2)s1,314.00695,[M+H]+,15.0,val,Cc1nnc(N2CC(Cn3cc(Br)cn3)C2)s1 +446793,Cc1nnc(N2CC(Cn3cc(Br)cn3)C2)s1,314.00695,[M+H]+,20.0,val,Cc1nnc(N2CC(Cn3cc(Br)cn3)C2)s1 +446794,O=C(CCCl)NCc1ccccc1,198.06802,[M+H]+,20.0,val,O=C(CCCl)NCc1ccccc1 +446795,O=C(CCCl)NCc1ccccc1,198.06802,[M+H]+,20.0,val,O=C(CCCl)NCc1ccccc1 +446796,O=C(CCCl)NCc1ccccc1,198.06802,[M+H]+,30.0,val,O=C(CCCl)NCc1ccccc1 +446797,O=C(CCCl)NCc1ccccc1,198.06802,[M+H]+,60.0,val,O=C(CCCl)NCc1ccccc1 +446798,O=C(CCCl)NCc1ccccc1,198.06802,[M+H]+,20.0,val,O=C(CCCl)NCc1ccccc1 +446799,COC(=O)c1c[nH]c2c(CNCC2)c1=O,209.09207,[M+H]+,20.0,val,COC(=O)c1c[nH]c2c(c1=O)CNCC2 +446800,COC(=O)c1c[nH]c2c(CNCC2)c1=O,209.09207,[M+H]+,20.0,val,COC(=O)c1c[nH]c2c(c1=O)CNCC2 +446801,COC(=O)c1c[nH]c2c(CNCC2)c1=O,209.09207,[M+H]+,60.0,val,COC(=O)c1c[nH]c2c(c1=O)CNCC2 +446802,COC(=O)c1c[nH]c2c(CNCC2)c1=O,209.09207,[M+H]+,30.0,val,COC(=O)c1c[nH]c2c(c1=O)CNCC2 +446803,COC(=O)c1c[nH]c2c(CNCC2)c1=O,209.09207,[M+H]+,20.0,val,COC(=O)c1c[nH]c2c(c1=O)CNCC2 +446804,Cc1c(C(=O)O)ccc(C(=O)N(C)C)n1,207.07752,[M-H]-,20.0,val,Cc1nc(C(=O)N(C)C)ccc1C(=O)O +446805,Cc1c(C(=O)O)ccc(C(=O)N(C)C)n1,207.07752,[M-H]-,20.0,val,Cc1nc(C(=O)N(C)C)ccc1C(=O)O +446806,Cc1c(C(=O)O)ccc(C(=O)N(C)C)n1,207.07752,[M-H]-,60.0,val,Cc1nc(C(=O)N(C)C)ccc1C(=O)O +446807,Cc1c(C(=O)O)ccc(C(=O)N(C)C)n1,207.07752,[M-H]-,15.0,val,Cc1nc(C(=O)N(C)C)ccc1C(=O)O +446808,Cc1c(C(=O)O)ccc(C(=O)N(C)C)n1,207.07752,[M-H]-,20.0,val,Cc1nc(C(=O)N(C)C)ccc1C(=O)O +446809,Cc1cc(NC(=O)NCC(=O)O)ccc1,207.07752,[M-H]-,20.0,val,Cc1cccc(NC(=O)NCC(=O)O)c1 +446810,Cc1cc(NC(=O)NCC(=O)O)ccc1,207.07752,[M-H]-,20.0,val,Cc1cccc(NC(=O)NCC(=O)O)c1 +446811,Cc1cc(NC(=O)NCC(=O)O)ccc1,207.07752,[M-H]-,60.0,val,Cc1cccc(NC(=O)NCC(=O)O)c1 +446812,Cc1cc(NC(=O)NCC(=O)O)ccc1,207.07752,[M-H]-,15.0,val,Cc1cccc(NC(=O)NCC(=O)O)c1 +446813,Cc1cc(NC(=O)NCC(=O)O)ccc1,207.07752,[M-H]-,20.0,val,Cc1cccc(NC(=O)NCC(=O)O)c1 +446814,CN(C)C(=O)Nc1cccc(C(=O)O)c1,207.07752,[M-H]-,20.0,val,CN(C)C(=O)Nc1cccc(C(=O)O)c1 +446815,CN(C)C(=O)Nc1cccc(C(=O)O)c1,207.07752,[M-H]-,20.0,val,CN(C)C(=O)Nc1cccc(C(=O)O)c1 +446816,CN(C)C(=O)Nc1cccc(C(=O)O)c1,207.07752,[M-H]-,60.0,val,CN(C)C(=O)Nc1cccc(C(=O)O)c1 +446817,CN(C)C(=O)Nc1cccc(C(=O)O)c1,207.07752,[M-H]-,30.0,val,CN(C)C(=O)Nc1cccc(C(=O)O)c1 +446818,CN(C)C(=O)Nc1cccc(C(=O)O)c1,207.07752,[M-H]-,20.0,val,CN(C)C(=O)Nc1cccc(C(=O)O)c1 +446819,CN(C)C(=O)Nc1cccc(C(=O)O)c1,207.07752,[M-H]-,60.0,val,CN(C)C(=O)Nc1cccc(C(=O)O)c1 +446820,CN(C)C(=O)Nc1cccc(C(=O)O)c1,207.07752,[M-H]-,30.0,val,CN(C)C(=O)Nc1cccc(C(=O)O)c1 +446821,CN(C)C(=O)Nc1cccc(C(=O)O)c1,207.07752,[M-H]-,20.0,val,CN(C)C(=O)Nc1cccc(C(=O)O)c1 +446822,CC(C)C(=O)Nc1nccc(C(=O)O)c1,207.07752,[M-H]-,20.0,val,CC(C)C(=O)Nc1cc(C(=O)O)ccn1 +446823,CC(C)C(=O)Nc1nccc(C(=O)O)c1,207.07752,[M-H]-,20.0,val,CC(C)C(=O)Nc1cc(C(=O)O)ccn1 +446824,CC(C)C(=O)Nc1nccc(C(=O)O)c1,207.07752,[M-H]-,60.0,val,CC(C)C(=O)Nc1cc(C(=O)O)ccn1 +446825,CC(C)C(=O)Nc1nccc(C(=O)O)c1,207.07752,[M-H]-,15.0,val,CC(C)C(=O)Nc1cc(C(=O)O)ccn1 +446826,CC(C)C(=O)Nc1nccc(C(=O)O)c1,207.07752,[M-H]-,20.0,val,CC(C)C(=O)Nc1cc(C(=O)O)ccn1 +446827,CC(C)C(=O)Nc1nccc(C(=O)O)c1,209.09207,[M+H]+,20.0,val,CC(C)C(=O)Nc1cc(C(=O)O)ccn1 +446828,CC(C)C(=O)Nc1nccc(C(=O)O)c1,209.09207,[M+H]+,20.0,val,CC(C)C(=O)Nc1cc(C(=O)O)ccn1 +446829,CC(C)C(=O)Nc1nccc(C(=O)O)c1,209.09207,[M+H]+,60.0,val,CC(C)C(=O)Nc1cc(C(=O)O)ccn1 +446830,CC(C)C(=O)Nc1nccc(C(=O)O)c1,209.09207,[M+H]+,30.0,val,CC(C)C(=O)Nc1cc(C(=O)O)ccn1 +446831,CC(C)C(=O)Nc1nccc(C(=O)O)c1,209.09207,[M+H]+,20.0,val,CC(C)C(=O)Nc1cc(C(=O)O)ccn1 +446832,CC(C)C(=O)Nc1nccc(C(=O)O)c1,209.09207,[M+H]+,60.0,val,CC(C)C(=O)Nc1cc(C(=O)O)ccn1 +446833,CC(C)C(=O)Nc1nccc(C(=O)O)c1,209.09207,[M+H]+,30.0,val,CC(C)C(=O)Nc1cc(C(=O)O)ccn1 +446834,CC(C)C(=O)Nc1nccc(C(=O)O)c1,209.09207,[M+H]+,20.0,val,CC(C)C(=O)Nc1cc(C(=O)O)ccn1 +446835,O=C(O)c1nnc(OC2CCCC2)cc1,209.09207,[M+H]+,20.0,val,O=C(O)c1ccc(OC2CCCC2)nn1 +446836,O=C(O)c1nnc(OC2CCCC2)cc1,209.09207,[M+H]+,20.0,val,O=C(O)c1ccc(OC2CCCC2)nn1 +446837,O=C(O)c1nnc(OC2CCCC2)cc1,209.09207,[M+H]+,60.0,val,O=C(O)c1ccc(OC2CCCC2)nn1 +446838,O=C(O)c1nnc(OC2CCCC2)cc1,209.09207,[M+H]+,15.0,val,O=C(O)c1ccc(OC2CCCC2)nn1 +446839,O=C(O)c1nnc(OC2CCCC2)cc1,209.09207,[M+H]+,20.0,val,O=C(O)c1ccc(OC2CCCC2)nn1 +446840,O=C(O)c1nnc(OC2CCCC2)cc1,209.09207,[M+H]+,60.0,val,O=C(O)c1ccc(OC2CCCC2)nn1 +446841,O=C(O)c1nnc(OC2CCCC2)cc1,209.09207,[M+H]+,15.0,val,O=C(O)c1ccc(OC2CCCC2)nn1 +446842,O=C(O)c1nnc(OC2CCCC2)cc1,209.09207,[M+H]+,20.0,val,O=C(O)c1ccc(OC2CCCC2)nn1 +446843,CN(C)C(=O)Nc1cccc(C(=O)O)c1,209.09207,[M+H]+,20.0,val,CN(C)C(=O)Nc1cccc(C(=O)O)c1 +446844,CN(C)C(=O)Nc1cccc(C(=O)O)c1,209.09207,[M+H]+,20.0,val,CN(C)C(=O)Nc1cccc(C(=O)O)c1 +446845,CN(C)C(=O)Nc1cccc(C(=O)O)c1,209.09207,[M+H]+,60.0,val,CN(C)C(=O)Nc1cccc(C(=O)O)c1 +446846,CN(C)C(=O)Nc1cccc(C(=O)O)c1,209.09207,[M+H]+,30.0,val,CN(C)C(=O)Nc1cccc(C(=O)O)c1 +446847,CN(C)C(=O)Nc1cccc(C(=O)O)c1,209.09207,[M+H]+,20.0,val,CN(C)C(=O)Nc1cccc(C(=O)O)c1 +446848,CN(C)C(=O)Nc1cccc(C(=O)O)c1,209.09207,[M+H]+,60.0,val,CN(C)C(=O)Nc1cccc(C(=O)O)c1 +446849,CN(C)C(=O)Nc1cccc(C(=O)O)c1,209.09207,[M+H]+,30.0,val,CN(C)C(=O)Nc1cccc(C(=O)O)c1 +446850,CN(C)C(=O)Nc1cccc(C(=O)O)c1,209.09207,[M+H]+,20.0,val,CN(C)C(=O)Nc1cccc(C(=O)O)c1 +446851,CN(C)C(=O)Nc1cccc(C(=O)O)c1,231.07401,[M+Na]+,20.0,val,CN(C)C(=O)Nc1cccc(C(=O)O)c1 +446852,CN(C)C(=O)Nc1cccc(C(=O)O)c1,231.07401,[M+Na]+,20.0,val,CN(C)C(=O)Nc1cccc(C(=O)O)c1 +446853,CN(C)C(=O)Nc1cccc(C(=O)O)c1,231.07401,[M+Na]+,60.0,val,CN(C)C(=O)Nc1cccc(C(=O)O)c1 +446854,CN(C)C(=O)Nc1cccc(C(=O)O)c1,231.07401,[M+Na]+,30.0,val,CN(C)C(=O)Nc1cccc(C(=O)O)c1 +446855,CN(C)C(=O)Nc1cccc(C(=O)O)c1,231.07401,[M+Na]+,20.0,val,CN(C)C(=O)Nc1cccc(C(=O)O)c1 +446856,Cc1c(C(=O)O)ccc(C(=O)N(C)C)n1,209.09207,[M+H]+,20.0,val,Cc1nc(C(=O)N(C)C)ccc1C(=O)O +446857,Cc1c(C(=O)O)ccc(C(=O)N(C)C)n1,209.09207,[M+H]+,20.0,val,Cc1nc(C(=O)N(C)C)ccc1C(=O)O +446858,Cc1c(C(=O)O)ccc(C(=O)N(C)C)n1,209.09207,[M+H]+,60.0,val,Cc1nc(C(=O)N(C)C)ccc1C(=O)O +446859,Cc1c(C(=O)O)ccc(C(=O)N(C)C)n1,209.09207,[M+H]+,30.0,val,Cc1nc(C(=O)N(C)C)ccc1C(=O)O +446860,Cc1c(C(=O)O)ccc(C(=O)N(C)C)n1,209.09207,[M+H]+,20.0,val,Cc1nc(C(=O)N(C)C)ccc1C(=O)O +446861,Cc1c(C(=O)O)ccc(C(=O)N(C)C)n1,209.09207,[M+H]+,60.0,val,Cc1nc(C(=O)N(C)C)ccc1C(=O)O +446862,Cc1c(C(=O)O)ccc(C(=O)N(C)C)n1,209.09207,[M+H]+,30.0,val,Cc1nc(C(=O)N(C)C)ccc1C(=O)O +446863,Cc1c(C(=O)O)ccc(C(=O)N(C)C)n1,209.09207,[M+H]+,20.0,val,Cc1nc(C(=O)N(C)C)ccc1C(=O)O +446864,Cc1cc(NC(=O)NCC(=O)O)ccc1,209.09207,[M+H]+,20.0,val,Cc1cccc(NC(=O)NCC(=O)O)c1 +446865,Cc1cc(NC(=O)NCC(=O)O)ccc1,209.09207,[M+H]+,20.0,val,Cc1cccc(NC(=O)NCC(=O)O)c1 +446866,Cc1cc(NC(=O)NCC(=O)O)ccc1,209.09207,[M+H]+,60.0,val,Cc1cccc(NC(=O)NCC(=O)O)c1 +446867,Cc1cc(NC(=O)NCC(=O)O)ccc1,209.09207,[M+H]+,15.0,val,Cc1cccc(NC(=O)NCC(=O)O)c1 +446868,Cc1cc(NC(=O)NCC(=O)O)ccc1,209.09207,[M+H]+,20.0,val,Cc1cccc(NC(=O)NCC(=O)O)c1 +446869,O=C(O)Cn1ncc2c(CCCC2)c1=O,209.09207,[M+H]+,20.0,val,O=C(O)Cn1ncc2c(c1=O)CCCC2 +446870,O=C(O)Cn1ncc2c(CCCC2)c1=O,209.09207,[M+H]+,20.0,val,O=C(O)Cn1ncc2c(c1=O)CCCC2 +446871,O=C(O)Cn1ncc2c(CCCC2)c1=O,209.09207,[M+H]+,60.0,val,O=C(O)Cn1ncc2c(c1=O)CCCC2 +446872,O=C(O)Cn1ncc2c(CCCC2)c1=O,209.09207,[M+H]+,30.0,val,O=C(O)Cn1ncc2c(c1=O)CCCC2 +446873,O=C(O)Cn1ncc2c(CCCC2)c1=O,209.09207,[M+H]+,20.0,val,O=C(O)Cn1ncc2c(c1=O)CCCC2 +446874,O=C(O)Cn1ncc2c(CCCC2)c1=O,209.09207,[M+H]+,60.0,val,O=C(O)Cn1ncc2c(c1=O)CCCC2 +446875,O=C(O)Cn1ncc2c(CCCC2)c1=O,209.09207,[M+H]+,30.0,val,O=C(O)Cn1ncc2c(c1=O)CCCC2 +446876,O=C(O)Cn1ncc2c(CCCC2)c1=O,209.09207,[M+H]+,20.0,val,O=C(O)Cn1ncc2c(c1=O)CCCC2 +446877,Nc1ccccc1C(=O)C[C@H](N)C(=O)O,209.09207,[M+H]+,20.0,val,Nc1ccccc1C(=O)C[C@H](N)C(=O)O +446878,Nc1ccccc1C(=O)C[C@H](N)C(=O)O,209.09207,[M+H]+,20.0,val,Nc1ccccc1C(=O)C[C@H](N)C(=O)O +446879,Nc1ccccc1C(=O)C[C@H](N)C(=O)O,209.09207,[M+H]+,60.0,val,Nc1ccccc1C(=O)C[C@H](N)C(=O)O +446880,Nc1ccccc1C(=O)C[C@H](N)C(=O)O,209.09207,[M+H]+,15.0,val,Nc1ccccc1C(=O)C[C@H](N)C(=O)O +446881,Nc1ccccc1C(=O)C[C@H](N)C(=O)O,209.09207,[M+H]+,20.0,val,Nc1ccccc1C(=O)C[C@H](N)C(=O)O +446882,Nc1ccccc1C(=O)C[C@@H](N)C(=O)O,209.09207,[M+H]+,20.0,val,Nc1ccccc1C(=O)C[C@@H](N)C(=O)O +446883,Nc1ccccc1C(=O)C[C@@H](N)C(=O)O,209.09207,[M+H]+,20.0,val,Nc1ccccc1C(=O)C[C@@H](N)C(=O)O +446884,Nc1ccccc1C(=O)C[C@@H](N)C(=O)O,209.09207,[M+H]+,15.0,val,Nc1ccccc1C(=O)C[C@@H](N)C(=O)O +446885,Nc1ccccc1C(=O)C[C@@H](N)C(=O)O,209.09207,[M+H]+,60.0,val,Nc1ccccc1C(=O)C[C@@H](N)C(=O)O +446886,Nc1ccccc1C(=O)C[C@@H](N)C(=O)O,209.09207,[M+H]+,20.0,val,Nc1ccccc1C(=O)C[C@@H](N)C(=O)O +446887,CC(NC(=O)c1ccccc1N)C(=O)O,207.07752,[M-H]-,20.0,val,CC(NC(=O)c1ccccc1N)C(=O)O +446888,CC(NC(=O)c1ccccc1N)C(=O)O,207.07752,[M-H]-,20.0,val,CC(NC(=O)c1ccccc1N)C(=O)O +446889,CC(NC(=O)c1ccccc1N)C(=O)O,207.07752,[M-H]-,60.0,val,CC(NC(=O)c1ccccc1N)C(=O)O +446890,CC(NC(=O)c1ccccc1N)C(=O)O,207.07752,[M-H]-,15.0,val,CC(NC(=O)c1ccccc1N)C(=O)O +446891,CC(NC(=O)c1ccccc1N)C(=O)O,207.07752,[M-H]-,20.0,val,CC(NC(=O)c1ccccc1N)C(=O)O +446892,Nc1ccccc1C(=O)CC(N)C(=O)O,209.09207,[M+H]+,20.0,val,Nc1ccccc1C(=O)CC(N)C(=O)O +446893,Nc1ccccc1C(=O)CC(N)C(=O)O,209.09207,[M+H]+,20.0,val,Nc1ccccc1C(=O)CC(N)C(=O)O +446894,Nc1ccccc1C(=O)CC(N)C(=O)O,209.09207,[M+H]+,60.0,val,Nc1ccccc1C(=O)CC(N)C(=O)O +446895,Nc1ccccc1C(=O)CC(N)C(=O)O,209.09207,[M+H]+,15.0,val,Nc1ccccc1C(=O)CC(N)C(=O)O +446896,Nc1ccccc1C(=O)CC(N)C(=O)O,209.09207,[M+H]+,20.0,val,Nc1ccccc1C(=O)CC(N)C(=O)O +446897,O=c1nc[nH]c2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1,251.07858,[M-H]-,20.0,val,O=c1nc[nH]c2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +446898,O=c1nc[nH]c2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1,251.07858,[M-H]-,20.0,val,O=c1nc[nH]c2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +446899,O=c1nc[nH]c2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1,251.07858,[M-H]-,60.0,val,O=c1nc[nH]c2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +446900,O=c1nc[nH]c2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1,251.07858,[M-H]-,30.0,val,O=c1nc[nH]c2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +446901,O=c1nc[nH]c2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1,251.07858,[M-H]-,20.0,val,O=c1nc[nH]c2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +446902,N#C[C@H]1[C@H](O)[C@@H](CO)O[C@H]1n1ccc(N)nc1=O,297.08406,[M+FA]-,20.0,val,N#C[C@H]1[C@H](O)[C@@H](CO)O[C@H]1n1ccc(N)nc1=O +446903,N#C[C@H]1[C@H](O)[C@@H](CO)O[C@H]1n1ccc(N)nc1=O,297.08406,[M+FA]-,20.0,val,N#C[C@H]1[C@H](O)[C@@H](CO)O[C@H]1n1ccc(N)nc1=O +446904,N#C[C@H]1[C@H](O)[C@@H](CO)O[C@H]1n1ccc(N)nc1=O,297.08406,[M+FA]-,60.0,val,N#C[C@H]1[C@H](O)[C@@H](CO)O[C@H]1n1ccc(N)nc1=O +446905,N#C[C@H]1[C@H](O)[C@@H](CO)O[C@H]1n1ccc(N)nc1=O,297.08406,[M+FA]-,15.0,val,N#C[C@H]1[C@H](O)[C@@H](CO)O[C@H]1n1ccc(N)nc1=O +446906,N#C[C@H]1[C@H](O)[C@@H](CO)O[C@H]1n1ccc(N)nc1=O,297.08406,[M+FA]-,20.0,val,N#C[C@H]1[C@H](O)[C@@H](CO)O[C@H]1n1ccc(N)nc1=O +446907,N#C[C@H]1[C@H](O)[C@@H](CO)O[C@H]1n1ccc(N)nc1=O,253.09313,[M+H]+,20.0,val,N#C[C@H]1[C@H](O)[C@@H](CO)O[C@H]1n1ccc(N)nc1=O +446908,N#C[C@H]1[C@H](O)[C@@H](CO)O[C@H]1n1ccc(N)nc1=O,253.09313,[M+H]+,20.0,val,N#C[C@H]1[C@H](O)[C@@H](CO)O[C@H]1n1ccc(N)nc1=O +446909,N#C[C@H]1[C@H](O)[C@@H](CO)O[C@H]1n1ccc(N)nc1=O,253.09313,[M+H]+,60.0,val,N#C[C@H]1[C@H](O)[C@@H](CO)O[C@H]1n1ccc(N)nc1=O +446910,N#C[C@H]1[C@H](O)[C@@H](CO)O[C@H]1n1ccc(N)nc1=O,253.09313,[M+H]+,15.0,val,N#C[C@H]1[C@H](O)[C@@H](CO)O[C@H]1n1ccc(N)nc1=O +446911,N#C[C@H]1[C@H](O)[C@@H](CO)O[C@H]1n1ccc(N)nc1=O,253.09313,[M+H]+,20.0,val,N#C[C@H]1[C@H](O)[C@@H](CO)O[C@H]1n1ccc(N)nc1=O +446912,O=c1nc[nH]c2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1,253.09313,[M+H]+,20.0,val,O=c1nc[nH]c2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +446913,O=c1nc[nH]c2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1,253.09313,[M+H]+,20.0,val,O=c1nc[nH]c2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +446914,O=c1nc[nH]c2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1,253.09313,[M+H]+,15.0,val,O=c1nc[nH]c2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +446915,O=c1nc[nH]c2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1,253.09313,[M+H]+,60.0,val,O=c1nc[nH]c2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +446916,O=c1nc[nH]c2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1,253.09313,[M+H]+,20.0,val,O=c1nc[nH]c2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 +446917,OC[C@H]1O[C@@H](n2cnc3cncnc32)[C@H](O)[C@@H]1O,297.08406,[M+FA]-,20.0,val,OC[C@H]1O[C@@H](n2cnc3cncnc32)[C@H](O)[C@@H]1O +446918,OC[C@H]1O[C@@H](n2cnc3cncnc32)[C@H](O)[C@@H]1O,297.08406,[M+FA]-,20.0,val,OC[C@H]1O[C@@H](n2cnc3cncnc32)[C@H](O)[C@@H]1O +446919,OC[C@H]1O[C@@H](n2cnc3cncnc32)[C@H](O)[C@@H]1O,297.08406,[M+FA]-,60.0,val,OC[C@H]1O[C@@H](n2cnc3cncnc32)[C@H](O)[C@@H]1O +446920,OC[C@H]1O[C@@H](n2cnc3cncnc32)[C@H](O)[C@@H]1O,297.08406,[M+FA]-,15.0,val,OC[C@H]1O[C@@H](n2cnc3cncnc32)[C@H](O)[C@@H]1O +446921,OC[C@H]1O[C@@H](n2cnc3cncnc32)[C@H](O)[C@@H]1O,297.08406,[M+FA]-,20.0,val,OC[C@H]1O[C@@H](n2cnc3cncnc32)[C@H](O)[C@@H]1O +446922,OC[C@H]1O[C@@H](n2cnc3cncnc32)[C@H](O)[C@@H]1O,253.09313,[M+H]+,20.0,val,OC[C@H]1O[C@@H](n2cnc3cncnc32)[C@H](O)[C@@H]1O +446923,OC[C@H]1O[C@@H](n2cnc3cncnc32)[C@H](O)[C@@H]1O,253.09313,[M+H]+,20.0,val,OC[C@H]1O[C@@H](n2cnc3cncnc32)[C@H](O)[C@@H]1O +446924,OC[C@H]1O[C@@H](n2cnc3cncnc32)[C@H](O)[C@@H]1O,253.09313,[M+H]+,60.0,val,OC[C@H]1O[C@@H](n2cnc3cncnc32)[C@H](O)[C@@H]1O +446925,OC[C@H]1O[C@@H](n2cnc3cncnc32)[C@H](O)[C@@H]1O,253.09313,[M+H]+,15.0,val,OC[C@H]1O[C@@H](n2cnc3cncnc32)[C@H](O)[C@@H]1O +446926,OC[C@H]1O[C@@H](n2cnc3cncnc32)[C@H](O)[C@@H]1O,253.09313,[M+H]+,20.0,val,OC[C@H]1O[C@@H](n2cnc3cncnc32)[C@H](O)[C@@H]1O +446927,CN1c2cc(O)c(N=NC(N)=O)cc2CC1S(=O)(=O)O,299.04556,[M-H]-,20.0,val,CN1c2cc(O)c(N=NC(N)=O)cc2CC1S(=O)(=O)O +446928,CN1c2cc(O)c(N=NC(N)=O)cc2CC1S(=O)(=O)O,299.04556,[M-H]-,20.0,val,CN1c2cc(O)c(N=NC(N)=O)cc2CC1S(=O)(=O)O +446929,CN1c2cc(O)c(N=NC(N)=O)cc2CC1S(=O)(=O)O,299.04556,[M-H]-,60.0,val,CN1c2cc(O)c(N=NC(N)=O)cc2CC1S(=O)(=O)O +446930,CN1c2cc(O)c(N=NC(N)=O)cc2CC1S(=O)(=O)O,299.04556,[M-H]-,30.0,val,CN1c2cc(O)c(N=NC(N)=O)cc2CC1S(=O)(=O)O +446931,CN1c2cc(O)c(N=NC(N)=O)cc2CC1S(=O)(=O)O,299.04556,[M-H]-,20.0,val,CN1c2cc(O)c(N=NC(N)=O)cc2CC1S(=O)(=O)O +446932,CN1c2cc(O)c(N=NC(N)=O)cc2CC1S(=O)(=O)O,299.04556,[M-H]-,60.0,val,CN1c2cc(O)c(N=NC(N)=O)cc2CC1S(=O)(=O)O +446933,CN1c2cc(O)c(N=NC(N)=O)cc2CC1S(=O)(=O)O,299.04556,[M-H]-,30.0,val,CN1c2cc(O)c(N=NC(N)=O)cc2CC1S(=O)(=O)O +446934,CN1c2cc(O)c(N=NC(N)=O)cc2CC1S(=O)(=O)O,299.04556,[M-H]-,20.0,val,CN1c2cc(O)c(N=NC(N)=O)cc2CC1S(=O)(=O)O +446935,C[C@]1(Cn2ccnn2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O,299.04556,[M-H]-,20.0,val,C[C@]1(Cn2ccnn2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O +446936,C[C@]1(Cn2ccnn2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O,299.04556,[M-H]-,20.0,val,C[C@]1(Cn2ccnn2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O +446937,C[C@]1(Cn2ccnn2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O,299.04556,[M-H]-,60.0,val,C[C@]1(Cn2ccnn2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O +446938,C[C@]1(Cn2ccnn2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O,299.04556,[M-H]-,15.0,val,C[C@]1(Cn2ccnn2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O +446939,C[C@]1(Cn2ccnn2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O,299.04556,[M-H]-,20.0,val,C[C@]1(Cn2ccnn2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O +446940,C[C@]1(Cn2ccnn2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O,299.04556,[M-H]-,20.0,val,C[C@]1(Cn2ccnn2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O +446941,C[C@]1(Cn2ccnn2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O,299.04556,[M-H]-,20.0,val,C[C@]1(Cn2ccnn2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O +446942,C[C@]1(Cn2ccnn2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O,299.04556,[M-H]-,60.0,val,C[C@]1(Cn2ccnn2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O +446943,C[C@]1(Cn2ccnn2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O,299.04556,[M-H]-,15.0,val,C[C@]1(Cn2ccnn2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O +446944,C[C@]1(Cn2ccnn2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O,299.04556,[M-H]-,20.0,val,C[C@]1(Cn2ccnn2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O +446945,C[C@]1(Cn2ccnn2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O,299.04556,[M-H]-,60.0,val,C[C@]1(Cn2ccnn2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O +446946,C[C@]1(Cn2ccnn2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O,299.04556,[M-H]-,15.0,val,C[C@]1(Cn2ccnn2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O +446947,C[C@]1(Cn2ccnn2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O,299.04556,[M-H]-,20.0,val,C[C@]1(Cn2ccnn2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O +446948,CN1c2cc(O)c(N=NC(N)=O)cc2CC1S(=O)(=O)O,299.04556,[M-H]-,20.0,val,CN1c2cc(O)c(N=NC(N)=O)cc2CC1S(=O)(=O)O +446949,CN1c2cc(O)c(N=NC(N)=O)cc2CC1S(=O)(=O)O,299.04556,[M-H]-,20.0,val,CN1c2cc(O)c(N=NC(N)=O)cc2CC1S(=O)(=O)O +446950,CN1c2cc(O)c(N=NC(N)=O)cc2CC1S(=O)(=O)O,299.04556,[M-H]-,60.0,val,CN1c2cc(O)c(N=NC(N)=O)cc2CC1S(=O)(=O)O +446951,CN1c2cc(O)c(N=NC(N)=O)cc2CC1S(=O)(=O)O,299.04556,[M-H]-,30.0,val,CN1c2cc(O)c(N=NC(N)=O)cc2CC1S(=O)(=O)O +446952,CN1c2cc(O)c(N=NC(N)=O)cc2CC1S(=O)(=O)O,299.04556,[M-H]-,20.0,val,CN1c2cc(O)c(N=NC(N)=O)cc2CC1S(=O)(=O)O +446953,CN1c2cc(O)c(N=NC(N)=O)cc2CC1S(=O)(=O)O,299.04556,[M-H]-,60.0,val,CN1c2cc(O)c(N=NC(N)=O)cc2CC1S(=O)(=O)O +446954,CN1c2cc(O)c(N=NC(N)=O)cc2CC1S(=O)(=O)O,299.04556,[M-H]-,30.0,val,CN1c2cc(O)c(N=NC(N)=O)cc2CC1S(=O)(=O)O +446955,CN1c2cc(O)c(N=NC(N)=O)cc2CC1S(=O)(=O)O,299.04556,[M-H]-,20.0,val,CN1c2cc(O)c(N=NC(N)=O)cc2CC1S(=O)(=O)O +446956,C[C@]1(Cn2ccnn2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O,301.06012,[M+H]+,20.0,val,C[C@]1(Cn2ccnn2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O +446957,C[C@]1(Cn2ccnn2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O,301.06012,[M+H]+,20.0,val,C[C@]1(Cn2ccnn2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O +446958,C[C@]1(Cn2ccnn2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O,301.06012,[M+H]+,60.0,val,C[C@]1(Cn2ccnn2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O +446959,C[C@]1(Cn2ccnn2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O,301.06012,[M+H]+,30.0,val,C[C@]1(Cn2ccnn2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O +446960,C[C@]1(Cn2ccnn2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O,301.06012,[M+H]+,20.0,val,C[C@]1(Cn2ccnn2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O +446961,C[C@]1(Cn2ccnn2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O,301.06012,[M+H]+,60.0,val,C[C@]1(Cn2ccnn2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O +446962,C[C@]1(Cn2ccnn2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O,301.06012,[M+H]+,30.0,val,C[C@]1(Cn2ccnn2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O +446963,C[C@]1(Cn2ccnn2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O,301.06012,[M+H]+,20.0,val,C[C@]1(Cn2ccnn2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O +446964,CN1c2cc(O)c(N=NC(N)=O)cc2CC1S(=O)(=O)O,301.06012,[M+H]+,20.0,val,CN1c2cc(O)c(N=NC(N)=O)cc2CC1S(=O)(=O)O +446965,CN1c2cc(O)c(N=NC(N)=O)cc2CC1S(=O)(=O)O,301.06012,[M+H]+,20.0,val,CN1c2cc(O)c(N=NC(N)=O)cc2CC1S(=O)(=O)O +446966,CN1c2cc(O)c(N=NC(N)=O)cc2CC1S(=O)(=O)O,301.06012,[M+H]+,60.0,val,CN1c2cc(O)c(N=NC(N)=O)cc2CC1S(=O)(=O)O +446967,CN1c2cc(O)c(N=NC(N)=O)cc2CC1S(=O)(=O)O,301.06012,[M+H]+,15.0,val,CN1c2cc(O)c(N=NC(N)=O)cc2CC1S(=O)(=O)O +446968,CN1c2cc(O)c(N=NC(N)=O)cc2CC1S(=O)(=O)O,301.06012,[M+H]+,20.0,val,CN1c2cc(O)c(N=NC(N)=O)cc2CC1S(=O)(=O)O +446969,COC(=O)c1c(Br)sc(NC(=O)OC(C)(C)C)n1,334.97066,[M-H]-,20.0,val,COC(=O)c1nc(NC(=O)OC(C)(C)C)sc1Br +446970,COC(=O)c1c(Br)sc(NC(=O)OC(C)(C)C)n1,334.97066,[M-H]-,60.0,val,COC(=O)c1nc(NC(=O)OC(C)(C)C)sc1Br +446971,COC(=O)c1c(Br)sc(NC(=O)OC(C)(C)C)n1,334.97066,[M-H]-,15.0,val,COC(=O)c1nc(NC(=O)OC(C)(C)C)sc1Br +446972,COC(=O)c1c(Br)sc(NC(=O)OC(C)(C)C)n1,334.97066,[M-H]-,20.0,val,COC(=O)c1nc(NC(=O)OC(C)(C)C)sc1Br +446973,COC(=O)c1c(Br)sc(NC(=O)OC(C)(C)C)n1,336.98522,[M+H]+,15.0,val,COC(=O)c1nc(NC(=O)OC(C)(C)C)sc1Br +446974,COC(=O)c1c(Br)sc(NC(=O)OC(C)(C)C)n1,336.98522,[M+H]+,15.0,val,COC(=O)c1nc(NC(=O)OC(C)(C)C)sc1Br +446975,COC(=O)c1c(Br)sc(NC(=O)OC(C)(C)C)n1,336.98522,[M+H]+,20.0,val,COC(=O)c1nc(NC(=O)OC(C)(C)C)sc1Br +446976,COC(=O)c1c(Br)sc(NC(=O)OC(C)(C)C)n1,336.98522,[M+H]+,60.0,val,COC(=O)c1nc(NC(=O)OC(C)(C)C)sc1Br +446977,COC(=O)c1c(Br)sc(NC(=O)OC(C)(C)C)n1,336.98522,[M+H]+,15.0,val,COC(=O)c1nc(NC(=O)OC(C)(C)C)sc1Br +446978,COC(=O)c1nc(NC(=O)OC(C)(C)C)sc1Br,336.98522,[M+H]+,30.0,val,COC(=O)c1nc(NC(=O)OC(C)(C)C)sc1Br +446979,COC(=O)c1nc(NC(=O)OC(C)(C)C)sc1Br,336.98522,[M+H]+,30.0,val,COC(=O)c1nc(NC(=O)OC(C)(C)C)sc1Br +446980,COC(=O)c1nc(NC(=O)OC(C)(C)C)sc1Br,336.98522,[M+H]+,60.0,val,COC(=O)c1nc(NC(=O)OC(C)(C)C)sc1Br +446981,COC(=O)c1nc(NC(=O)OC(C)(C)C)sc1Br,336.98522,[M+H]+,20.0,val,COC(=O)c1nc(NC(=O)OC(C)(C)C)sc1Br +446982,COC(=O)c1nc(NC(=O)OC(C)(C)C)sc1Br,336.98522,[M+H]+,30.0,val,COC(=O)c1nc(NC(=O)OC(C)(C)C)sc1Br +446983,C/C(=C\CNc1ncnc2nc[nH]c12)CO,218.10473,[M-H]-,20.0,val,C/C(=C\CNc1ncnc2nc[nH]c12)CO +446984,C/C(=C\CNc1ncnc2nc[nH]c12)CO,218.10473,[M-H]-,20.0,val,C/C(=C\CNc1ncnc2nc[nH]c12)CO +446985,C/C(=C\CNc1ncnc2nc[nH]c12)CO,218.10473,[M-H]-,60.0,val,C/C(=C\CNc1ncnc2nc[nH]c12)CO +446986,C/C(=C\CNc1ncnc2nc[nH]c12)CO,218.10473,[M-H]-,30.0,val,C/C(=C\CNc1ncnc2nc[nH]c12)CO +446987,C/C(=C\CNc1ncnc2nc[nH]c12)CO,218.10473,[M-H]-,20.0,val,C/C(=C\CNc1ncnc2nc[nH]c12)CO +446988,C/C(=C\CNc1ncnc2nc[nH]c12)CO,218.10473,[M-H]-,20.0,val,C/C(=C\CNc1ncnc2nc[nH]c12)CO +446989,C/C(=C\CNc1ncnc2nc[nH]c12)CO,218.10473,[M-H]-,20.0,val,C/C(=C\CNc1ncnc2nc[nH]c12)CO +446990,C/C(=C\CNc1ncnc2nc[nH]c12)CO,218.10473,[M-H]-,45.0,val,C/C(=C\CNc1ncnc2nc[nH]c12)CO +446991,C/C(=C\CNc1ncnc2nc[nH]c12)CO,218.10473,[M-H]-,60.0,val,C/C(=C\CNc1ncnc2nc[nH]c12)CO +446992,C/C(=C\CNc1ncnc2nc[nH]c12)CO,218.10473,[M-H]-,20.0,val,C/C(=C\CNc1ncnc2nc[nH]c12)CO +446993,C/C(=C\CNc1ncnc2nc[nH]c12)CO,202.10873,[M+H-H2O]+,20.0,val,C/C(=C\CNc1ncnc2nc[nH]c12)CO +446994,C/C(=C\CNc1ncnc2nc[nH]c12)CO,202.10873,[M+H-H2O]+,20.0,val,C/C(=C\CNc1ncnc2nc[nH]c12)CO +446995,C/C(=C\CNc1ncnc2nc[nH]c12)CO,202.10873,[M+H-H2O]+,45.0,val,C/C(=C\CNc1ncnc2nc[nH]c12)CO +446996,C/C(=C\CNc1ncnc2nc[nH]c12)CO,202.10873,[M+H-H2O]+,60.0,val,C/C(=C\CNc1ncnc2nc[nH]c12)CO +446997,C/C(=C\CNc1ncnc2nc[nH]c12)CO,202.10873,[M+H-H2O]+,20.0,val,C/C(=C\CNc1ncnc2nc[nH]c12)CO +446998,C/C(=C\CNc1ncnc2nc[nH]c12)CO,220.11929,[M+H]+,20.0,val,C/C(=C\CNc1ncnc2nc[nH]c12)CO +446999,C/C(=C\CNc1ncnc2nc[nH]c12)CO,220.11929,[M+H]+,20.0,val,C/C(=C\CNc1ncnc2nc[nH]c12)CO +447000,C/C(=C\CNc1ncnc2nc[nH]c12)CO,220.11929,[M+H]+,60.0,val,C/C(=C\CNc1ncnc2nc[nH]c12)CO +447001,C/C(=C\CNc1ncnc2nc[nH]c12)CO,220.11929,[M+H]+,30.0,val,C/C(=C\CNc1ncnc2nc[nH]c12)CO +447002,C/C(=C\CNc1ncnc2nc[nH]c12)CO,220.11929,[M+H]+,20.0,val,C/C(=C\CNc1ncnc2nc[nH]c12)CO +447003,C/C(=C\CNc1ncnc2nc[nH]c12)CO,220.11929,[M+H]+,30.0,val,C/C(=C\CNc1ncnc2nc[nH]c12)CO +447004,C/C(=C\CNc1ncnc2nc[nH]c12)CO,220.11929,[M+H]+,20.0,val,C/C(=C\CNc1ncnc2nc[nH]c12)CO +447005,C/C(=C\CNc1ncnc2nc[nH]c12)CO,220.11929,[M+H]+,60.0,val,C/C(=C\CNc1ncnc2nc[nH]c12)CO +447006,C/C(=C\CNc1ncnc2nc[nH]c12)CO,202.10873,[M+H-H2O]+,45.0,val,C/C(=C\CNc1ncnc2nc[nH]c12)CO +447007,C/C(=C\CNc1ncnc2nc[nH]c12)CO,202.10873,[M+H-H2O]+,45.0,val,C/C(=C\CNc1ncnc2nc[nH]c12)CO +447008,C/C(=C\CNc1ncnc2nc[nH]c12)CO,202.10873,[M+H-H2O]+,45.0,val,C/C(=C\CNc1ncnc2nc[nH]c12)CO +447009,C/C(=C\CNc1ncnc2nc[nH]c12)CO,202.10873,[M+H-H2O]+,20.0,val,C/C(=C\CNc1ncnc2nc[nH]c12)CO +447010,C/C(=C\CNc1ncnc2nc[nH]c12)CO,202.10873,[M+H-H2O]+,60.0,val,C/C(=C\CNc1ncnc2nc[nH]c12)CO +447011,C/C(=C\CNc1ncnc2nc[nH]c12)CO,220.11929,[M+H]+,20.0,val,C/C(=C\CNc1ncnc2nc[nH]c12)CO +447012,C/C(=C\CNc1ncnc2nc[nH]c12)CO,220.11929,[M+H]+,20.0,val,C/C(=C\CNc1ncnc2nc[nH]c12)CO +447013,C/C(=C\CNc1ncnc2nc[nH]c12)CO,220.11929,[M+H]+,60.0,val,C/C(=C\CNc1ncnc2nc[nH]c12)CO +447014,C/C(=C\CNc1ncnc2nc[nH]c12)CO,220.11929,[M+H]+,30.0,val,C/C(=C\CNc1ncnc2nc[nH]c12)CO +447015,C/C(=C\CNc1ncnc2nc[nH]c12)CO,220.11929,[M+H]+,20.0,val,C/C(=C\CNc1ncnc2nc[nH]c12)CO +447016,C/C(=C\CNc1ncnc2nc[nH]c12)CO,220.11929,[M+H]+,30.0,val,C/C(=C\CNc1ncnc2nc[nH]c12)CO +447017,C/C(=C\CNc1ncnc2nc[nH]c12)CO,220.11929,[M+H]+,20.0,val,C/C(=C\CNc1ncnc2nc[nH]c12)CO +447018,C/C(=C\CNc1ncnc2nc[nH]c12)CO,220.11929,[M+H]+,60.0,val,C/C(=C\CNc1ncnc2nc[nH]c12)CO +447019,O=C(Nc1nc(C2CC2)ns1)NC1CCNC1=O,266.07172,[M-H]-,20.0,val,O=C(Nc1nc(C2CC2)ns1)NC1CCNC1=O +447020,O=C(Nc1nc(C2CC2)ns1)NC1CCNC1=O,266.07172,[M-H]-,20.0,val,O=C(Nc1nc(C2CC2)ns1)NC1CCNC1=O +447021,O=C(Nc1nc(C2CC2)ns1)NC1CCNC1=O,266.07172,[M-H]-,60.0,val,O=C(Nc1nc(C2CC2)ns1)NC1CCNC1=O +447022,O=C(Nc1nc(C2CC2)ns1)NC1CCNC1=O,266.07172,[M-H]-,30.0,val,O=C(Nc1nc(C2CC2)ns1)NC1CCNC1=O +447023,O=C(Nc1nc(C2CC2)ns1)NC1CCNC1=O,266.07172,[M-H]-,20.0,val,O=C(Nc1nc(C2CC2)ns1)NC1CCNC1=O +447024,O=C(Nc1nc(C2CC2)ns1)NC1CCNC1=O,266.07172,[M-H]-,60.0,val,O=C(Nc1nc(C2CC2)ns1)NC1CCNC1=O +447025,O=C(Nc1nc(C2CC2)ns1)NC1CCNC1=O,266.07172,[M-H]-,30.0,val,O=C(Nc1nc(C2CC2)ns1)NC1CCNC1=O +447026,O=C(Nc1nc(C2CC2)ns1)NC1CCNC1=O,266.07172,[M-H]-,20.0,val,O=C(Nc1nc(C2CC2)ns1)NC1CCNC1=O +447027,O=C(Nc1nc(C2CC2)ns1)NC1CCNC1=O,268.08627,[M+H]+,20.0,val,O=C(Nc1nc(C2CC2)ns1)NC1CCNC1=O +447028,O=C(Nc1nc(C2CC2)ns1)NC1CCNC1=O,268.08627,[M+H]+,20.0,val,O=C(Nc1nc(C2CC2)ns1)NC1CCNC1=O +447029,O=C(Nc1nc(C2CC2)ns1)NC1CCNC1=O,268.08627,[M+H]+,60.0,val,O=C(Nc1nc(C2CC2)ns1)NC1CCNC1=O +447030,O=C(Nc1nc(C2CC2)ns1)NC1CCNC1=O,268.08627,[M+H]+,15.0,val,O=C(Nc1nc(C2CC2)ns1)NC1CCNC1=O +447031,O=C(Nc1nc(C2CC2)ns1)NC1CCNC1=O,268.08627,[M+H]+,20.0,val,O=C(Nc1nc(C2CC2)ns1)NC1CCNC1=O +447032,O=S(=O)(NCC1CCOCC1)c1ccc(Br)s1,337.95257,[M-H]-,20.0,val,O=S(=O)(NCC1CCOCC1)c1ccc(Br)s1 +447033,O=S(=O)(NCC1CCOCC1)c1ccc(Br)s1,337.95257,[M-H]-,20.0,val,O=S(=O)(NCC1CCOCC1)c1ccc(Br)s1 +447034,O=S(=O)(NCC1CCOCC1)c1ccc(Br)s1,337.95257,[M-H]-,60.0,val,O=S(=O)(NCC1CCOCC1)c1ccc(Br)s1 +447035,O=S(=O)(NCC1CCOCC1)c1ccc(Br)s1,337.95257,[M-H]-,30.0,val,O=S(=O)(NCC1CCOCC1)c1ccc(Br)s1 +447036,O=S(=O)(NCC1CCOCC1)c1ccc(Br)s1,337.95257,[M-H]-,20.0,val,O=S(=O)(NCC1CCOCC1)c1ccc(Br)s1 +447037,O=S(=O)(NCC1CCOCC1)c1ccc(Br)s1,337.95257,[M-H]-,60.0,val,O=S(=O)(NCC1CCOCC1)c1ccc(Br)s1 +447038,O=S(=O)(NCC1CCOCC1)c1ccc(Br)s1,337.95257,[M-H]-,30.0,val,O=S(=O)(NCC1CCOCC1)c1ccc(Br)s1 +447039,O=S(=O)(NCC1CCOCC1)c1ccc(Br)s1,337.95257,[M-H]-,20.0,val,O=S(=O)(NCC1CCOCC1)c1ccc(Br)s1 +447040,O=S(=O)(NCC1CCOCC1)c1ccc(Br)s1,373.92925,[M+Cl]-,20.0,val,O=S(=O)(NCC1CCOCC1)c1ccc(Br)s1 +447041,O=S(=O)(NCC1CCOCC1)c1ccc(Br)s1,373.92925,[M+Cl]-,20.0,val,O=S(=O)(NCC1CCOCC1)c1ccc(Br)s1 +447042,O=S(=O)(NCC1CCOCC1)c1ccc(Br)s1,373.92925,[M+Cl]-,60.0,val,O=S(=O)(NCC1CCOCC1)c1ccc(Br)s1 +447043,O=S(=O)(NCC1CCOCC1)c1ccc(Br)s1,373.92925,[M+Cl]-,15.0,val,O=S(=O)(NCC1CCOCC1)c1ccc(Br)s1 +447044,O=S(=O)(NCC1CCOCC1)c1ccc(Br)s1,373.92925,[M+Cl]-,20.0,val,O=S(=O)(NCC1CCOCC1)c1ccc(Br)s1 +447045,COCCS(=O)(=O)NC(=O)C(C)n1ccc(C(F)(F)F)n1,328.05844,[M-H]-,20.0,val,COCCS(=O)(=O)NC(=O)C(C)n1ccc(C(F)(F)F)n1 +447046,COCCS(=O)(=O)NC(=O)C(C)n1ccc(C(F)(F)F)n1,328.05844,[M-H]-,20.0,val,COCCS(=O)(=O)NC(=O)C(C)n1ccc(C(F)(F)F)n1 +447047,COCCS(=O)(=O)NC(=O)C(C)n1ccc(C(F)(F)F)n1,328.05844,[M-H]-,60.0,val,COCCS(=O)(=O)NC(=O)C(C)n1ccc(C(F)(F)F)n1 +447048,COCCS(=O)(=O)NC(=O)C(C)n1ccc(C(F)(F)F)n1,328.05844,[M-H]-,20.0,val,COCCS(=O)(=O)NC(=O)C(C)n1ccc(C(F)(F)F)n1 +447049,COCCS(=O)(=O)NC(=O)C(C)n1ccc(C(F)(F)F)n1,328.05844,[M-H]-,45.0,val,COCCS(=O)(=O)NC(=O)C(C)n1ccc(C(F)(F)F)n1 +447050,COCCS(=O)(=O)NC(=O)C(C)n1ccc(C(F)(F)F)n1,328.05844,[M-H]-,60.0,val,COCCS(=O)(=O)NC(=O)C(C)n1ccc(C(F)(F)F)n1 +447051,COCCS(=O)(=O)NC(=O)C(C)n1ccc(C(F)(F)F)n1,328.05844,[M-H]-,20.0,val,COCCS(=O)(=O)NC(=O)C(C)n1ccc(C(F)(F)F)n1 +447052,COCCS(=O)(=O)NC(=O)C(C)n1ccc(C(F)(F)F)n1,328.05844,[M-H]-,45.0,val,COCCS(=O)(=O)NC(=O)C(C)n1ccc(C(F)(F)F)n1 +447053,COCCS(=O)(=O)NC(=O)C(C)n1ccc(C(F)(F)F)n1,330.07299,[M+H]+,20.0,val,COCCS(=O)(=O)NC(=O)C(C)n1ccc(C(F)(F)F)n1 +447054,COCCS(=O)(=O)NC(=O)C(C)n1ccc(C(F)(F)F)n1,330.07299,[M+H]+,20.0,val,COCCS(=O)(=O)NC(=O)C(C)n1ccc(C(F)(F)F)n1 +447055,COCCS(=O)(=O)NC(=O)C(C)n1ccc(C(F)(F)F)n1,330.07299,[M+H]+,60.0,val,COCCS(=O)(=O)NC(=O)C(C)n1ccc(C(F)(F)F)n1 +447056,COCCS(=O)(=O)NC(=O)C(C)n1ccc(C(F)(F)F)n1,330.07299,[M+H]+,20.0,val,COCCS(=O)(=O)NC(=O)C(C)n1ccc(C(F)(F)F)n1 +447057,COCCS(=O)(=O)NC(=O)C(C)n1ccc(C(F)(F)F)n1,330.07299,[M+H]+,45.0,val,COCCS(=O)(=O)NC(=O)C(C)n1ccc(C(F)(F)F)n1 +447058,Cn1ncc(I)c1C(=O)NC1CCCC1,320.02544,[M+H]+,20.0,val,Cn1ncc(I)c1C(=O)NC1CCCC1 +447059,Cn1ncc(I)c1C(=O)NC1CCCC1,320.02544,[M+H]+,20.0,val,Cn1ncc(I)c1C(=O)NC1CCCC1 +447060,Cn1ncc(I)c1C(=O)NC1CCCC1,320.02544,[M+H]+,45.0,val,Cn1ncc(I)c1C(=O)NC1CCCC1 +447061,Cn1ncc(I)c1C(=O)NC1CCCC1,320.02544,[M+H]+,60.0,val,Cn1ncc(I)c1C(=O)NC1CCCC1 +447062,Cn1ncc(I)c1C(=O)NC1CCCC1,320.02544,[M+H]+,20.0,val,Cn1ncc(I)c1C(=O)NC1CCCC1 +447063,CC(C)(C)C(=O)Nc1nc(CC(=O)O)cs1,241.06524,[M-H]-,20.0,val,CC(C)(C)C(=O)Nc1nc(CC(=O)O)cs1 +447064,CC(C)(C)C(=O)Nc1nc(CC(=O)O)cs1,241.06524,[M-H]-,20.0,val,CC(C)(C)C(=O)Nc1nc(CC(=O)O)cs1 +447065,CC(C)(C)C(=O)Nc1nc(CC(=O)O)cs1,241.06524,[M-H]-,60.0,val,CC(C)(C)C(=O)Nc1nc(CC(=O)O)cs1 +447066,CC(C)(C)C(=O)Nc1nc(CC(=O)O)cs1,241.06524,[M-H]-,15.0,val,CC(C)(C)C(=O)Nc1nc(CC(=O)O)cs1 +447067,CC(C)(C)C(=O)Nc1nc(CC(=O)O)cs1,241.06524,[M-H]-,20.0,val,CC(C)(C)C(=O)Nc1nc(CC(=O)O)cs1 +447068,Cc1c(CC(=O)O)sc(N2CCOCC2)n1,243.07979,[M+H]+,20.0,val,Cc1nc(N2CCOCC2)sc1CC(=O)O +447069,Cc1c(CC(=O)O)sc(N2CCOCC2)n1,243.07979,[M+H]+,20.0,val,Cc1nc(N2CCOCC2)sc1CC(=O)O +447070,Cc1c(CC(=O)O)sc(N2CCOCC2)n1,243.07979,[M+H]+,60.0,val,Cc1nc(N2CCOCC2)sc1CC(=O)O +447071,Cc1c(CC(=O)O)sc(N2CCOCC2)n1,243.07979,[M+H]+,20.0,val,Cc1nc(N2CCOCC2)sc1CC(=O)O +447072,Cc1c(CC(=O)O)sc(N2CCOCC2)n1,243.07979,[M+H]+,45.0,val,Cc1nc(N2CCOCC2)sc1CC(=O)O +447073,Cc1c(CC(=O)O)sc(N2CCOCC2)n1,243.07979,[M+H]+,60.0,val,Cc1nc(N2CCOCC2)sc1CC(=O)O +447074,Cc1c(CC(=O)O)sc(N2CCOCC2)n1,243.07979,[M+H]+,20.0,val,Cc1nc(N2CCOCC2)sc1CC(=O)O +447075,Cc1c(CC(=O)O)sc(N2CCOCC2)n1,243.07979,[M+H]+,45.0,val,Cc1nc(N2CCOCC2)sc1CC(=O)O +447076,CC(C)(C)C(=O)Nc1nc(CC(=O)O)cs1,243.07979,[M+H]+,20.0,val,CC(C)(C)C(=O)Nc1nc(CC(=O)O)cs1 +447077,CC(C)(C)C(=O)Nc1nc(CC(=O)O)cs1,243.07979,[M+H]+,20.0,val,CC(C)(C)C(=O)Nc1nc(CC(=O)O)cs1 +447078,CC(C)(C)C(=O)Nc1nc(CC(=O)O)cs1,243.07979,[M+H]+,60.0,val,CC(C)(C)C(=O)Nc1nc(CC(=O)O)cs1 +447079,CC(C)(C)C(=O)Nc1nc(CC(=O)O)cs1,243.07979,[M+H]+,30.0,val,CC(C)(C)C(=O)Nc1nc(CC(=O)O)cs1 +447080,CC(C)(C)C(=O)Nc1nc(CC(=O)O)cs1,243.07979,[M+H]+,20.0,val,CC(C)(C)C(=O)Nc1nc(CC(=O)O)cs1 +447081,CC(C)(C)C(=O)Nc1nc(CC(=O)O)cs1,243.07979,[M+H]+,60.0,val,CC(C)(C)C(=O)Nc1nc(CC(=O)O)cs1 +447082,CC(C)(C)C(=O)Nc1nc(CC(=O)O)cs1,243.07979,[M+H]+,30.0,val,CC(C)(C)C(=O)Nc1nc(CC(=O)O)cs1 +447083,CC(C)(C)C(=O)Nc1nc(CC(=O)O)cs1,243.07979,[M+H]+,20.0,val,CC(C)(C)C(=O)Nc1nc(CC(=O)O)cs1 +447084,CC(C)(C)C(=O)Nc1nc(CC(=O)O)cs1,265.06173,[M+Na]+,20.0,val,CC(C)(C)C(=O)Nc1nc(CC(=O)O)cs1 +447085,CC(C)(C)C(=O)Nc1nc(CC(=O)O)cs1,265.06173,[M+Na]+,20.0,val,CC(C)(C)C(=O)Nc1nc(CC(=O)O)cs1 +447086,CC(C)(C)C(=O)Nc1nc(CC(=O)O)cs1,265.06173,[M+Na]+,60.0,val,CC(C)(C)C(=O)Nc1nc(CC(=O)O)cs1 +447087,CC(C)(C)C(=O)Nc1nc(CC(=O)O)cs1,265.06173,[M+Na]+,30.0,val,CC(C)(C)C(=O)Nc1nc(CC(=O)O)cs1 +447088,CC(C)(C)C(=O)Nc1nc(CC(=O)O)cs1,265.06173,[M+Na]+,20.0,val,CC(C)(C)C(=O)Nc1nc(CC(=O)O)cs1 +447089,CN(C)CCc1ccc(O)cc1,166.12264,[M+H]+,30.0,val,CN(C)CCc1ccc(O)cc1 +447090,CN(C)CCc1ccc(O)cc1,166.12264,[M+H]+,30.0,val,CN(C)CCc1ccc(O)cc1 +447091,CN(C)CCc1ccc(O)cc1,166.12264,[M+H]+,20.0,val,CN(C)CCc1ccc(O)cc1 +447092,CN(C)CCc1ccc(O)cc1,166.12264,[M+H]+,60.0,val,CN(C)CCc1ccc(O)cc1 +447093,CN(C)CCc1ccc(O)cc1,166.12264,[M+H]+,30.0,val,CN(C)CCc1ccc(O)cc1 +447094,CC(C)COc1ccccc1N,166.12264,[M+H]+,20.0,val,CC(C)COc1ccccc1N +447095,CC(C)COc1ccccc1N,166.12264,[M+H]+,20.0,val,CC(C)COc1ccccc1N +447096,CC(C)COc1ccccc1N,166.12264,[M+H]+,60.0,val,CC(C)COc1ccccc1N +447097,CC(C)COc1ccccc1N,166.12264,[M+H]+,15.0,val,CC(C)COc1ccccc1N +447098,CC(C)COc1ccccc1N,166.12264,[M+H]+,20.0,val,CC(C)COc1ccccc1N +447099,O=C1CC(C(=O)O)C2CCCCC2N1,196.09792,[M-H]-,20.0,val,O=C1CC(C(=O)O)C2CCCCC2N1 +447100,O=C1CC(C(=O)O)C2CCCCC2N1,196.09792,[M-H]-,20.0,val,O=C1CC(C(=O)O)C2CCCCC2N1 +447101,O=C1CC(C(=O)O)C2CCCCC2N1,196.09792,[M-H]-,45.0,val,O=C1CC(C(=O)O)C2CCCCC2N1 +447102,O=C1CC(C(=O)O)C2CCCCC2N1,196.09792,[M-H]-,20.0,val,O=C1CC(C(=O)O)C2CCCCC2N1 +447103,O=C1CC(C(=O)O)C2CCCCC2N1,196.09792,[M-H]-,45.0,val,O=C1CC(C(=O)O)C2CCCCC2N1 +447104,O=C(O)C1CCCN(C(=O)C2CC2)C1,196.09792,[M-H]-,20.0,val,O=C(O)C1CCCN(C(=O)C2CC2)C1 +447105,O=C(O)C1CCCN(C(=O)C2CC2)C1,196.09792,[M-H]-,20.0,val,O=C(O)C1CCCN(C(=O)C2CC2)C1 +447106,O=C(O)C1CCCN(C(=O)C2CC2)C1,196.09792,[M-H]-,60.0,val,O=C(O)C1CCCN(C(=O)C2CC2)C1 +447107,O=C(O)C1CCCN(C(=O)C2CC2)C1,196.09792,[M-H]-,30.0,val,O=C(O)C1CCCN(C(=O)C2CC2)C1 +447108,O=C(O)C1CCCN(C(=O)C2CC2)C1,196.09792,[M-H]-,20.0,val,O=C(O)C1CCCN(C(=O)C2CC2)C1 +447109,O=C(O)C1CCCN(C(=O)C2CC2)C1,196.09792,[M-H]-,60.0,val,O=C(O)C1CCCN(C(=O)C2CC2)C1 +447110,O=C(O)C1CCCN(C(=O)C2CC2)C1,196.09792,[M-H]-,30.0,val,O=C(O)C1CCCN(C(=O)C2CC2)C1 +447111,O=C(O)C1CCCN(C(=O)C2CC2)C1,196.09792,[M-H]-,20.0,val,O=C(O)C1CCCN(C(=O)C2CC2)C1 +447112,O=C(O)C1CCN(C(=O)C2CC2)CC1,196.09792,[M-H]-,20.0,val,O=C(O)C1CCN(C(=O)C2CC2)CC1 +447113,O=C(O)C1CCN(C(=O)C2CC2)CC1,196.09792,[M-H]-,20.0,val,O=C(O)C1CCN(C(=O)C2CC2)CC1 +447114,O=C(O)C1CCN(C(=O)C2CC2)CC1,196.09792,[M-H]-,60.0,val,O=C(O)C1CCN(C(=O)C2CC2)CC1 +447115,O=C(O)C1CCN(C(=O)C2CC2)CC1,196.09792,[M-H]-,30.0,val,O=C(O)C1CCN(C(=O)C2CC2)CC1 +447116,O=C(O)C1CCN(C(=O)C2CC2)CC1,196.09792,[M-H]-,20.0,val,O=C(O)C1CCN(C(=O)C2CC2)CC1 +447117,O=C1CCCCC2(C(=O)O)CCCN12,196.09792,[M-H]-,20.0,val,O=C1CCCCC2(C(=O)O)CCCN12 +447118,O=C1CCCCC2(C(=O)O)CCCN12,196.09792,[M-H]-,20.0,val,O=C1CCCCC2(C(=O)O)CCCN12 +447119,O=C1CCCCC2(C(=O)O)CCCN12,196.09792,[M-H]-,60.0,val,O=C1CCCCC2(C(=O)O)CCCN12 +447120,O=C1CCCCC2(C(=O)O)CCCN12,196.09792,[M-H]-,30.0,val,O=C1CCCCC2(C(=O)O)CCCN12 +447121,O=C1CCCCC2(C(=O)O)CCCN12,196.09792,[M-H]-,20.0,val,O=C1CCCCC2(C(=O)O)CCCN12 +447122,O=C1CCCCC2(C(=O)O)CCCN12,196.09792,[M-H]-,60.0,val,O=C1CCCCC2(C(=O)O)CCCN12 +447123,O=C1CCCCC2(C(=O)O)CCCN12,196.09792,[M-H]-,30.0,val,O=C1CCCCC2(C(=O)O)CCCN12 +447124,O=C1CCCCC2(C(=O)O)CCCN12,196.09792,[M-H]-,20.0,val,O=C1CCCCC2(C(=O)O)CCCN12 +447125,O=C(O)C1CC(=O)N(C2CCCC2)C1,196.09792,[M-H]-,20.0,val,O=C(O)C1CC(=O)N(C2CCCC2)C1 +447126,O=C(O)C1CC(=O)N(C2CCCC2)C1,196.09792,[M-H]-,20.0,val,O=C(O)C1CC(=O)N(C2CCCC2)C1 +447127,O=C(O)C1CC(=O)N(C2CCCC2)C1,196.09792,[M-H]-,60.0,val,O=C(O)C1CC(=O)N(C2CCCC2)C1 +447128,O=C(O)C1CC(=O)N(C2CCCC2)C1,196.09792,[M-H]-,30.0,val,O=C(O)C1CC(=O)N(C2CCCC2)C1 +447129,O=C(O)C1CC(=O)N(C2CCCC2)C1,196.09792,[M-H]-,20.0,val,O=C(O)C1CC(=O)N(C2CCCC2)C1 +447130,O=C(O)C1CCCN(C(=O)C2CC2)C1,180.10191,[M+H-H2O]+,20.0,val,O=C(O)C1CCCN(C(=O)C2CC2)C1 +447131,O=C(O)C1CCCN(C(=O)C2CC2)C1,180.10191,[M+H-H2O]+,20.0,val,O=C(O)C1CCCN(C(=O)C2CC2)C1 +447132,O=C(O)C1CCCN(C(=O)C2CC2)C1,180.10191,[M+H-H2O]+,60.0,val,O=C(O)C1CCCN(C(=O)C2CC2)C1 +447133,O=C(O)C1CCCN(C(=O)C2CC2)C1,180.10191,[M+H-H2O]+,30.0,val,O=C(O)C1CCCN(C(=O)C2CC2)C1 +447134,O=C(O)C1CCCN(C(=O)C2CC2)C1,180.10191,[M+H-H2O]+,20.0,val,O=C(O)C1CCCN(C(=O)C2CC2)C1 +447135,O=C(O)C1CCCN(C(=O)C2CC2)C1,198.11247,[M+H]+,20.0,val,O=C(O)C1CCCN(C(=O)C2CC2)C1 +447136,O=C(O)C1CCCN(C(=O)C2CC2)C1,198.11247,[M+H]+,20.0,val,O=C(O)C1CCCN(C(=O)C2CC2)C1 +447137,O=C(O)C1CCCN(C(=O)C2CC2)C1,198.11247,[M+H]+,60.0,val,O=C(O)C1CCCN(C(=O)C2CC2)C1 +447138,O=C(O)C1CCCN(C(=O)C2CC2)C1,198.11247,[M+H]+,30.0,val,O=C(O)C1CCCN(C(=O)C2CC2)C1 +447139,O=C(O)C1CCCN(C(=O)C2CC2)C1,198.11247,[M+H]+,20.0,val,O=C(O)C1CCCN(C(=O)C2CC2)C1 +447140,O=C(O)C1CCCN(C(=O)C2CC2)C1,198.11247,[M+H]+,60.0,val,O=C(O)C1CCCN(C(=O)C2CC2)C1 +447141,O=C(O)C1CCCN(C(=O)C2CC2)C1,198.11247,[M+H]+,30.0,val,O=C(O)C1CCCN(C(=O)C2CC2)C1 +447142,O=C(O)C1CCCN(C(=O)C2CC2)C1,198.11247,[M+H]+,20.0,val,O=C(O)C1CCCN(C(=O)C2CC2)C1 +447143,O=C(O)C1CCCN(C(=O)C2CC2)C1,220.09441,[M+Na]+,20.0,val,O=C(O)C1CCCN(C(=O)C2CC2)C1 +447144,O=C(O)C1CCCN(C(=O)C2CC2)C1,220.09441,[M+Na]+,20.0,val,O=C(O)C1CCCN(C(=O)C2CC2)C1 +447145,O=C(O)C1CCCN(C(=O)C2CC2)C1,220.09441,[M+Na]+,30.0,val,O=C(O)C1CCCN(C(=O)C2CC2)C1 +447146,O=C(O)C1CCCN(C(=O)C2CC2)C1,220.09441,[M+Na]+,20.0,val,O=C(O)C1CCCN(C(=O)C2CC2)C1 +447147,O=C(O)C1CC(=O)N(C2CCCC2)C1,162.09135,[M+H-2H2O]+,20.0,val,O=C(O)C1CC(=O)N(C2CCCC2)C1 +447148,O=C(O)C1CC(=O)N(C2CCCC2)C1,162.09135,[M+H-2H2O]+,20.0,val,O=C(O)C1CC(=O)N(C2CCCC2)C1 +447149,O=C(O)C1CC(=O)N(C2CCCC2)C1,162.09135,[M+H-2H2O]+,60.0,val,O=C(O)C1CC(=O)N(C2CCCC2)C1 +447150,O=C(O)C1CC(=O)N(C2CCCC2)C1,162.09135,[M+H-2H2O]+,20.0,val,O=C(O)C1CC(=O)N(C2CCCC2)C1 +447151,O=C(O)C1CC(=O)N(C2CCCC2)C1,162.09135,[M+H-2H2O]+,45.0,val,O=C(O)C1CC(=O)N(C2CCCC2)C1 +447152,O=C(O)C1CC(=O)N(C2CCCC2)C1,162.09135,[M+H-2H2O]+,60.0,val,O=C(O)C1CC(=O)N(C2CCCC2)C1 +447153,O=C(O)C1CC(=O)N(C2CCCC2)C1,162.09135,[M+H-2H2O]+,20.0,val,O=C(O)C1CC(=O)N(C2CCCC2)C1 +447154,O=C(O)C1CC(=O)N(C2CCCC2)C1,162.09135,[M+H-2H2O]+,45.0,val,O=C(O)C1CC(=O)N(C2CCCC2)C1 +447155,O=C(O)C1CC(=O)N(C2CCCC2)C1,198.11247,[M+H]+,20.0,val,O=C(O)C1CC(=O)N(C2CCCC2)C1 +447156,O=C(O)C1CC(=O)N(C2CCCC2)C1,198.11247,[M+H]+,20.0,val,O=C(O)C1CC(=O)N(C2CCCC2)C1 +447157,O=C(O)C1CC(=O)N(C2CCCC2)C1,198.11247,[M+H]+,30.0,val,O=C(O)C1CC(=O)N(C2CCCC2)C1 +447158,O=C(O)C1CC(=O)N(C2CCCC2)C1,198.11247,[M+H]+,60.0,val,O=C(O)C1CC(=O)N(C2CCCC2)C1 +447159,O=C(O)C1CC(=O)N(C2CCCC2)C1,198.11247,[M+H]+,20.0,val,O=C(O)C1CC(=O)N(C2CCCC2)C1 +447160,O=C(O)C1CC(=O)N(C2CCCC2)C1,198.11247,[M+H]+,45.0,val,O=C(O)C1CC(=O)N(C2CCCC2)C1 +447161,O=C(O)C1CC(=O)N(C2CCCC2)C1,198.11247,[M+H]+,60.0,val,O=C(O)C1CC(=O)N(C2CCCC2)C1 +447162,O=C(O)C1CC(=O)N(C2CCCC2)C1,198.11247,[M+H]+,20.0,val,O=C(O)C1CC(=O)N(C2CCCC2)C1 +447163,O=C(O)C1CC(=O)N(C2CCCC2)C1,198.11247,[M+H]+,45.0,val,O=C(O)C1CC(=O)N(C2CCCC2)C1 +447164,O=C(O)C1CCN(C(=O)C2CC2)CC1,198.11247,[M+H]+,20.0,val,O=C(O)C1CCN(C(=O)C2CC2)CC1 +447165,O=C(O)C1CCN(C(=O)C2CC2)CC1,198.11247,[M+H]+,20.0,val,O=C(O)C1CCN(C(=O)C2CC2)CC1 +447166,O=C(O)C1CCN(C(=O)C2CC2)CC1,198.11247,[M+H]+,60.0,val,O=C(O)C1CCN(C(=O)C2CC2)CC1 +447167,O=C(O)C1CCN(C(=O)C2CC2)CC1,198.11247,[M+H]+,30.0,val,O=C(O)C1CCN(C(=O)C2CC2)CC1 +447168,O=C(O)C1CCN(C(=O)C2CC2)CC1,198.11247,[M+H]+,20.0,val,O=C(O)C1CCN(C(=O)C2CC2)CC1 +447169,O=C(O)C1CCN(C(=O)C2CC2)CC1,198.11247,[M+H]+,60.0,val,O=C(O)C1CCN(C(=O)C2CC2)CC1 +447170,O=C(O)C1CCN(C(=O)C2CC2)CC1,198.11247,[M+H]+,30.0,val,O=C(O)C1CCN(C(=O)C2CC2)CC1 +447171,O=C(O)C1CCN(C(=O)C2CC2)CC1,198.11247,[M+H]+,20.0,val,O=C(O)C1CCN(C(=O)C2CC2)CC1 +447172,CC(C)(C)c1cnc(CCC(=O)O)o1,162.09135,[M+H-2H2O]+,20.0,val,CC(C)(C)c1cnc(CCC(=O)O)o1 +447173,CC(C)(C)c1cnc(CCC(=O)O)o1,162.09135,[M+H-2H2O]+,20.0,val,CC(C)(C)c1cnc(CCC(=O)O)o1 +447174,CC(C)(C)c1cnc(CCC(=O)O)o1,162.09135,[M+H-2H2O]+,60.0,val,CC(C)(C)c1cnc(CCC(=O)O)o1 +447175,CC(C)(C)c1cnc(CCC(=O)O)o1,162.09135,[M+H-2H2O]+,30.0,val,CC(C)(C)c1cnc(CCC(=O)O)o1 +447176,CC(C)(C)c1cnc(CCC(=O)O)o1,162.09135,[M+H-2H2O]+,20.0,val,CC(C)(C)c1cnc(CCC(=O)O)o1 +447177,CC(C)(C)c1cnc(CCC(=O)O)o1,180.10191,[M+H-H2O]+,20.0,val,CC(C)(C)c1cnc(CCC(=O)O)o1 +447178,CC(C)(C)c1cnc(CCC(=O)O)o1,180.10191,[M+H-H2O]+,20.0,val,CC(C)(C)c1cnc(CCC(=O)O)o1 +447179,CC(C)(C)c1cnc(CCC(=O)O)o1,180.10191,[M+H-H2O]+,60.0,val,CC(C)(C)c1cnc(CCC(=O)O)o1 +447180,CC(C)(C)c1cnc(CCC(=O)O)o1,180.10191,[M+H-H2O]+,30.0,val,CC(C)(C)c1cnc(CCC(=O)O)o1 +447181,CC(C)(C)c1cnc(CCC(=O)O)o1,180.10191,[M+H-H2O]+,20.0,val,CC(C)(C)c1cnc(CCC(=O)O)o1 +447182,CC(C)(C)c1cnc(CCC(=O)O)o1,198.11247,[M+H]+,20.0,val,CC(C)(C)c1cnc(CCC(=O)O)o1 +447183,CC(C)(C)c1cnc(CCC(=O)O)o1,198.11247,[M+H]+,20.0,val,CC(C)(C)c1cnc(CCC(=O)O)o1 +447184,CC(C)(C)c1cnc(CCC(=O)O)o1,198.11247,[M+H]+,60.0,val,CC(C)(C)c1cnc(CCC(=O)O)o1 +447185,CC(C)(C)c1cnc(CCC(=O)O)o1,198.11247,[M+H]+,30.0,val,CC(C)(C)c1cnc(CCC(=O)O)o1 +447186,CC(C)(C)c1cnc(CCC(=O)O)o1,198.11247,[M+H]+,20.0,val,CC(C)(C)c1cnc(CCC(=O)O)o1 +447187,CC(C)(C)c1cnc(CCC(=O)O)o1,198.11247,[M+H]+,60.0,val,CC(C)(C)c1cnc(CCC(=O)O)o1 +447188,CC(C)(C)c1cnc(CCC(=O)O)o1,198.11247,[M+H]+,30.0,val,CC(C)(C)c1cnc(CCC(=O)O)o1 +447189,CC(C)(C)c1cnc(CCC(=O)O)o1,198.11247,[M+H]+,20.0,val,CC(C)(C)c1cnc(CCC(=O)O)o1 +447190,O=C1CC(C(=O)O)C2CCCCC2N1,180.10191,[M+H-H2O]+,20.0,val,O=C1CC(C(=O)O)C2CCCCC2N1 +447191,O=C1CC(C(=O)O)C2CCCCC2N1,180.10191,[M+H-H2O]+,20.0,val,O=C1CC(C(=O)O)C2CCCCC2N1 +447192,O=C1CC(C(=O)O)C2CCCCC2N1,180.10191,[M+H-H2O]+,60.0,val,O=C1CC(C(=O)O)C2CCCCC2N1 +447193,O=C1CC(C(=O)O)C2CCCCC2N1,180.10191,[M+H-H2O]+,20.0,val,O=C1CC(C(=O)O)C2CCCCC2N1 +447194,O=C1CC(C(=O)O)C2CCCCC2N1,180.10191,[M+H-H2O]+,45.0,val,O=C1CC(C(=O)O)C2CCCCC2N1 +447195,O=C1CC(C(=O)O)C2CCCCC2N1,198.11247,[M+H]+,20.0,val,O=C1CC(C(=O)O)C2CCCCC2N1 +447196,O=C1CC(C(=O)O)C2CCCCC2N1,198.11247,[M+H]+,20.0,val,O=C1CC(C(=O)O)C2CCCCC2N1 +447197,O=C1CC(C(=O)O)C2CCCCC2N1,198.11247,[M+H]+,60.0,val,O=C1CC(C(=O)O)C2CCCCC2N1 +447198,O=C1CC(C(=O)O)C2CCCCC2N1,198.11247,[M+H]+,30.0,val,O=C1CC(C(=O)O)C2CCCCC2N1 +447199,O=C1CC(C(=O)O)C2CCCCC2N1,198.11247,[M+H]+,20.0,val,O=C1CC(C(=O)O)C2CCCCC2N1 +447200,O=C1CC(C(=O)O)C2CCCCC2N1,198.11247,[M+H]+,60.0,val,O=C1CC(C(=O)O)C2CCCCC2N1 +447201,O=C1CC(C(=O)O)C2CCCCC2N1,198.11247,[M+H]+,30.0,val,O=C1CC(C(=O)O)C2CCCCC2N1 +447202,O=C1CC(C(=O)O)C2CCCCC2N1,198.11247,[M+H]+,20.0,val,O=C1CC(C(=O)O)C2CCCCC2N1 +447203,Cc1c(CC(=O)O)oc(C(C)(C)C)n1,198.11247,[M+H]+,20.0,val,Cc1nc(C(C)(C)C)oc1CC(=O)O +447204,Cc1c(CC(=O)O)oc(C(C)(C)C)n1,198.11247,[M+H]+,20.0,val,Cc1nc(C(C)(C)C)oc1CC(=O)O +447205,Cc1c(CC(=O)O)oc(C(C)(C)C)n1,198.11247,[M+H]+,60.0,val,Cc1nc(C(C)(C)C)oc1CC(=O)O +447206,Cc1c(CC(=O)O)oc(C(C)(C)C)n1,198.11247,[M+H]+,20.0,val,Cc1nc(C(C)(C)C)oc1CC(=O)O +447207,Cc1c(CC(=O)O)oc(C(C)(C)C)n1,198.11247,[M+H]+,45.0,val,Cc1nc(C(C)(C)C)oc1CC(=O)O +447208,O=C1CCCCC2(C(=O)O)CCCN12,198.11247,[M+H]+,20.0,val,O=C1CCCCC2(C(=O)O)CCCN12 +447209,O=C1CCCCC2(C(=O)O)CCCN12,198.11247,[M+H]+,20.0,val,O=C1CCCCC2(C(=O)O)CCCN12 +447210,O=C1CCCCC2(C(=O)O)CCCN12,198.11247,[M+H]+,60.0,val,O=C1CCCCC2(C(=O)O)CCCN12 +447211,O=C1CCCCC2(C(=O)O)CCCN12,198.11247,[M+H]+,20.0,val,O=C1CCCCC2(C(=O)O)CCCN12 +447212,O=C1CCCCC2(C(=O)O)CCCN12,198.11247,[M+H]+,45.0,val,O=C1CCCCC2(C(=O)O)CCCN12 +447213,O=C1CCCCC2(C(=O)O)CCCN12,198.11247,[M+H]+,60.0,val,O=C1CCCCC2(C(=O)O)CCCN12 +447214,O=C1CCCCC2(C(=O)O)CCCN12,198.11247,[M+H]+,20.0,val,O=C1CCCCC2(C(=O)O)CCCN12 +447215,O=C1CCCCC2(C(=O)O)CCCN12,198.11247,[M+H]+,45.0,val,O=C1CCCCC2(C(=O)O)CCCN12 +447216,CCC(C)C1NC(=O)C(C(C)=O)=C1O,196.09792,[M-H]-,20.0,val,CCC(C)C1NC(=O)C(C(C)=O)=C1O +447217,CCC(C)C1NC(=O)C(C(C)=O)=C1O,196.09792,[M-H]-,20.0,val,CCC(C)C1NC(=O)C(C(C)=O)=C1O +447218,CCC(C)C1NC(=O)C(C(C)=O)=C1O,196.09792,[M-H]-,60.0,val,CCC(C)C1NC(=O)C(C(C)=O)=C1O +447219,CCC(C)C1NC(=O)C(C(C)=O)=C1O,196.09792,[M-H]-,20.0,val,CCC(C)C1NC(=O)C(C(C)=O)=C1O +447220,CCC(C)C1NC(=O)C(C(C)=O)=C1O,196.09792,[M-H]-,45.0,val,CCC(C)C1NC(=O)C(C(C)=O)=C1O +447221,N[C@]12CC[C@H]1CN(C(=O)NCCC(F)(F)F)C2,252.13182,[M+H]+,30.0,val,N[C@]12CC[C@H]1CN(C(=O)NCCC(F)(F)F)C2 +447222,N[C@]12CC[C@H]1CN(C(=O)NCCC(F)(F)F)C2,252.13182,[M+H]+,30.0,val,N[C@]12CC[C@H]1CN(C(=O)NCCC(F)(F)F)C2 +447223,N[C@]12CC[C@H]1CN(C(=O)NCCC(F)(F)F)C2,252.13182,[M+H]+,20.0,val,N[C@]12CC[C@H]1CN(C(=O)NCCC(F)(F)F)C2 +447224,N[C@]12CC[C@H]1CN(C(=O)NCCC(F)(F)F)C2,252.13182,[M+H]+,60.0,val,N[C@]12CC[C@H]1CN(C(=O)NCCC(F)(F)F)C2 +447225,N[C@]12CC[C@H]1CN(C(=O)NCCC(F)(F)F)C2,252.13182,[M+H]+,30.0,val,N[C@]12CC[C@H]1CN(C(=O)NCCC(F)(F)F)C2 +447226,CC(=O)N[C@@H](CSSC[C@H](NC(C)=O)C(=O)O)C(=O)O,323.0377,[M-H]-,20.0,val,CC(=O)N[C@@H](CSSC[C@H](NC(C)=O)C(=O)O)C(=O)O +447227,CC(=O)N[C@@H](CSSC[C@H](NC(C)=O)C(=O)O)C(=O)O,323.0377,[M-H]-,20.0,val,CC(=O)N[C@@H](CSSC[C@H](NC(C)=O)C(=O)O)C(=O)O +447228,CC(=O)N[C@@H](CSSC[C@H](NC(C)=O)C(=O)O)C(=O)O,323.0377,[M-H]-,60.0,val,CC(=O)N[C@@H](CSSC[C@H](NC(C)=O)C(=O)O)C(=O)O +447229,CC(=O)N[C@@H](CSSC[C@H](NC(C)=O)C(=O)O)C(=O)O,323.0377,[M-H]-,15.0,val,CC(=O)N[C@@H](CSSC[C@H](NC(C)=O)C(=O)O)C(=O)O +447230,CC(=O)N[C@@H](CSSC[C@H](NC(C)=O)C(=O)O)C(=O)O,323.0377,[M-H]-,20.0,val,CC(=O)N[C@@H](CSSC[C@H](NC(C)=O)C(=O)O)C(=O)O +447231,CC(=O)N[C@@H](CSSC[C@H](NC(C)=O)C(=O)O)C(=O)O,325.05225,[M+H]+,20.0,val,CC(=O)N[C@@H](CSSC[C@H](NC(C)=O)C(=O)O)C(=O)O +447232,CC(=O)N[C@@H](CSSC[C@H](NC(C)=O)C(=O)O)C(=O)O,325.05225,[M+H]+,20.0,val,CC(=O)N[C@@H](CSSC[C@H](NC(C)=O)C(=O)O)C(=O)O +447233,CC(=O)N[C@@H](CSSC[C@H](NC(C)=O)C(=O)O)C(=O)O,325.05225,[M+H]+,60.0,val,CC(=O)N[C@@H](CSSC[C@H](NC(C)=O)C(=O)O)C(=O)O +447234,CC(=O)N[C@@H](CSSC[C@H](NC(C)=O)C(=O)O)C(=O)O,325.05225,[M+H]+,30.0,val,CC(=O)N[C@@H](CSSC[C@H](NC(C)=O)C(=O)O)C(=O)O +447235,CC(=O)N[C@@H](CSSC[C@H](NC(C)=O)C(=O)O)C(=O)O,325.05225,[M+H]+,20.0,val,CC(=O)N[C@@H](CSSC[C@H](NC(C)=O)C(=O)O)C(=O)O +447236,Nc1nc(=O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(N)[nH]1,303.09462,[M-H]-,20.0,val,Nc1nc(=O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(N)[nH]1 +447237,Nc1nc(=O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(N)[nH]1,303.09462,[M-H]-,20.0,val,Nc1nc(=O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(N)[nH]1 +447238,Nc1nc(=O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(N)[nH]1,303.09462,[M-H]-,60.0,val,Nc1nc(=O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(N)[nH]1 +447239,Nc1nc(=O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(N)[nH]1,303.09462,[M-H]-,30.0,val,Nc1nc(=O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(N)[nH]1 +447240,Nc1nc(=O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(N)[nH]1,303.09462,[M-H]-,20.0,val,Nc1nc(=O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(N)[nH]1 +447241,Nc1nc(=O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(N)[nH]1,305.10917,[M+H]+,20.0,val,Nc1nc(=O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(N)[nH]1 +447242,Nc1nc(=O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(N)[nH]1,305.10917,[M+H]+,20.0,val,Nc1nc(=O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(N)[nH]1 +447243,Nc1nc(=O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(N)[nH]1,305.10917,[M+H]+,60.0,val,Nc1nc(=O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(N)[nH]1 +447244,Nc1nc(=O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(N)[nH]1,305.10917,[M+H]+,30.0,val,Nc1nc(=O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(N)[nH]1 +447245,Nc1nc(=O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(N)[nH]1,305.10917,[M+H]+,20.0,val,Nc1nc(=O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(N)[nH]1 +447246,Nc1nc(=O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(N)[nH]1,305.10917,[M+H]+,20.0,val,Nc1nc(=O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(N)[nH]1 +447247,Nc1nc(=O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(N)[nH]1,305.10917,[M+H]+,30.0,val,Nc1nc(=O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(N)[nH]1 +447248,Nc1nc(=O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(N)[nH]1,305.10917,[M+H]+,60.0,val,Nc1nc(=O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(N)[nH]1 +447249,CN=C(NC#N)NCCSCc1csc(N=C(N)N)n1,311.08666,[M-H]-,15.0,val,CN=C(NC#N)NCCSCc1csc(N=C(N)N)n1 +447250,CN=C(NC#N)NCCSCc1csc(N=C(N)N)n1,311.08666,[M-H]-,15.0,val,CN=C(NC#N)NCCSCc1csc(N=C(N)N)n1 +447251,CN=C(NC#N)NCCSCc1csc(N=C(N)N)n1,311.08666,[M-H]-,20.0,val,CN=C(NC#N)NCCSCc1csc(N=C(N)N)n1 +447252,CN=C(NC#N)NCCSCc1csc(N=C(N)N)n1,311.08666,[M-H]-,60.0,val,CN=C(NC#N)NCCSCc1csc(N=C(N)N)n1 +447253,CN=C(NC#N)NCCSCc1csc(N=C(N)N)n1,311.08666,[M-H]-,15.0,val,CN=C(NC#N)NCCSCc1csc(N=C(N)N)n1 +447254,CN=C(NC#N)NCCSCc1csc(N=C(N)N)n1,347.06334,[M+Cl]-,20.0,val,CN=C(NC#N)NCCSCc1csc(N=C(N)N)n1 +447255,CN=C(NC#N)NCCSCc1csc(N=C(N)N)n1,347.06334,[M+Cl]-,20.0,val,CN=C(NC#N)NCCSCc1csc(N=C(N)N)n1 +447256,CN=C(NC#N)NCCSCc1csc(N=C(N)N)n1,347.06334,[M+Cl]-,60.0,val,CN=C(NC#N)NCCSCc1csc(N=C(N)N)n1 +447257,CN=C(NC#N)NCCSCc1csc(N=C(N)N)n1,347.06334,[M+Cl]-,15.0,val,CN=C(NC#N)NCCSCc1csc(N=C(N)N)n1 +447258,CN=C(NC#N)NCCSCc1csc(N=C(N)N)n1,347.06334,[M+Cl]-,20.0,val,CN=C(NC#N)NCCSCc1csc(N=C(N)N)n1 +447259,CN=C(NC#N)NCCSCc1csc(N=C(N)N)n1,357.09214,[M+FA]-,20.0,val,CN=C(NC#N)NCCSCc1csc(N=C(N)N)n1 +447260,CN=C(NC#N)NCCSCc1csc(N=C(N)N)n1,357.09214,[M+FA]-,20.0,val,CN=C(NC#N)NCCSCc1csc(N=C(N)N)n1 +447261,CN=C(NC#N)NCCSCc1csc(N=C(N)N)n1,357.09214,[M+FA]-,60.0,val,CN=C(NC#N)NCCSCc1csc(N=C(N)N)n1 +447262,CN=C(NC#N)NCCSCc1csc(N=C(N)N)n1,357.09214,[M+FA]-,15.0,val,CN=C(NC#N)NCCSCc1csc(N=C(N)N)n1 +447263,CN=C(NC#N)NCCSCc1csc(N=C(N)N)n1,357.09214,[M+FA]-,20.0,val,CN=C(NC#N)NCCSCc1csc(N=C(N)N)n1 +447264,CN=C(NC#N)NCCSCc1csc(N=C(N)N)n1,313.10121,[M+H]+,20.0,val,CN=C(NC#N)NCCSCc1csc(N=C(N)N)n1 +447265,CN=C(NC#N)NCCSCc1csc(N=C(N)N)n1,313.10121,[M+H]+,20.0,val,CN=C(NC#N)NCCSCc1csc(N=C(N)N)n1 +447266,CN=C(NC#N)NCCSCc1csc(N=C(N)N)n1,313.10121,[M+H]+,60.0,val,CN=C(NC#N)NCCSCc1csc(N=C(N)N)n1 +447267,CN=C(NC#N)NCCSCc1csc(N=C(N)N)n1,313.10121,[M+H]+,30.0,val,CN=C(NC#N)NCCSCc1csc(N=C(N)N)n1 +447268,CN=C(NC#N)NCCSCc1csc(N=C(N)N)n1,313.10121,[M+H]+,20.0,val,CN=C(NC#N)NCCSCc1csc(N=C(N)N)n1 +447269,CCn1cc(S(=O)(=O)N(C)[C@@H](C)C(=O)O)nc1C,274.0867,[M-H]-,20.0,val,CCn1cc(S(=O)(=O)N(C)[C@@H](C)C(=O)O)nc1C +447270,CCn1cc(S(=O)(=O)N(C)[C@@H](C)C(=O)O)nc1C,274.0867,[M-H]-,20.0,val,CCn1cc(S(=O)(=O)N(C)[C@@H](C)C(=O)O)nc1C +447271,CCn1cc(S(=O)(=O)N(C)[C@@H](C)C(=O)O)nc1C,274.0867,[M-H]-,60.0,val,CCn1cc(S(=O)(=O)N(C)[C@@H](C)C(=O)O)nc1C +447272,CCn1cc(S(=O)(=O)N(C)[C@@H](C)C(=O)O)nc1C,274.0867,[M-H]-,30.0,val,CCn1cc(S(=O)(=O)N(C)[C@@H](C)C(=O)O)nc1C +447273,CCn1cc(S(=O)(=O)N(C)[C@@H](C)C(=O)O)nc1C,274.0867,[M-H]-,20.0,val,CCn1cc(S(=O)(=O)N(C)[C@@H](C)C(=O)O)nc1C +447274,CCn1cc(S(=O)(=O)N(C)[C@@H](C)C(=O)O)nc1C,274.0867,[M-H]-,45.0,val,CCn1cc(S(=O)(=O)N(C)[C@@H](C)C(=O)O)nc1C +447275,CCn1cc(S(=O)(=O)N(C)[C@@H](C)C(=O)O)nc1C,274.0867,[M-H]-,60.0,val,CCn1cc(S(=O)(=O)N(C)[C@@H](C)C(=O)O)nc1C +447276,CCn1cc(S(=O)(=O)N(C)[C@@H](C)C(=O)O)nc1C,274.0867,[M-H]-,20.0,val,CCn1cc(S(=O)(=O)N(C)[C@@H](C)C(=O)O)nc1C +447277,CCn1cc(S(=O)(=O)N(C)[C@@H](C)C(=O)O)nc1C,276.10125,[M+H]+,20.0,val,CCn1cc(S(=O)(=O)N(C)[C@@H](C)C(=O)O)nc1C +447278,CCn1cc(S(=O)(=O)N(C)[C@@H](C)C(=O)O)nc1C,276.10125,[M+H]+,20.0,val,CCn1cc(S(=O)(=O)N(C)[C@@H](C)C(=O)O)nc1C +447279,CCn1cc(S(=O)(=O)N(C)[C@@H](C)C(=O)O)nc1C,276.10125,[M+H]+,60.0,val,CCn1cc(S(=O)(=O)N(C)[C@@H](C)C(=O)O)nc1C +447280,CCn1cc(S(=O)(=O)N(C)[C@@H](C)C(=O)O)nc1C,276.10125,[M+H]+,30.0,val,CCn1cc(S(=O)(=O)N(C)[C@@H](C)C(=O)O)nc1C +447281,CCn1cc(S(=O)(=O)N(C)[C@@H](C)C(=O)O)nc1C,276.10125,[M+H]+,20.0,val,CCn1cc(S(=O)(=O)N(C)[C@@H](C)C(=O)O)nc1C +447282,O=C(O)C1CCC2CCCCC2N1,184.13321,[M+H]+,20.0,val,O=C(O)C1CCC2CCCCC2N1 +447283,O=C(O)C1CCC2CCCCC2N1,184.13321,[M+H]+,20.0,val,O=C(O)C1CCC2CCCCC2N1 +447284,O=C(O)C1CCC2CCCCC2N1,184.13321,[M+H]+,60.0,val,O=C(O)C1CCC2CCCCC2N1 +447285,O=C(O)C1CCC2CCCCC2N1,184.13321,[M+H]+,20.0,val,O=C(O)C1CCC2CCCCC2N1 +447286,O=C(O)C1CCC2CCCCC2N1,184.13321,[M+H]+,45.0,val,O=C(O)C1CCC2CCCCC2N1 +447287,O=C(O)C1CN(C2CCCCC2)C1,184.13321,[M+H]+,20.0,val,O=C(O)C1CN(C2CCCCC2)C1 +447288,O=C(O)C1CN(C2CCCCC2)C1,184.13321,[M+H]+,20.0,val,O=C(O)C1CN(C2CCCCC2)C1 +447289,O=C(O)C1CN(C2CCCCC2)C1,184.13321,[M+H]+,60.0,val,O=C(O)C1CN(C2CCCCC2)C1 +447290,O=C(O)C1CN(C2CCCCC2)C1,184.13321,[M+H]+,30.0,val,O=C(O)C1CN(C2CCCCC2)C1 +447291,O=C(O)C1CN(C2CCCCC2)C1,184.13321,[M+H]+,20.0,val,O=C(O)C1CN(C2CCCCC2)C1 +447292,O=C(O)C1CN(C2CCCCC2)C1,184.13321,[M+H]+,60.0,val,O=C(O)C1CN(C2CCCCC2)C1 +447293,O=C(O)C1CN(C2CCCCC2)C1,184.13321,[M+H]+,30.0,val,O=C(O)C1CN(C2CCCCC2)C1 +447294,O=C(O)C1CN(C2CCCCC2)C1,184.13321,[M+H]+,20.0,val,O=C(O)C1CN(C2CCCCC2)C1 +447295,Cc1c(C)sc(S(=O)(=O)N(CCO)CCO)c1,324.0581,[M+FA]-,20.0,val,Cc1cc(S(=O)(=O)N(CCO)CCO)sc1C +447296,Cc1c(C)sc(S(=O)(=O)N(CCO)CCO)c1,324.0581,[M+FA]-,60.0,val,Cc1cc(S(=O)(=O)N(CCO)CCO)sc1C +447297,Cc1c(C)sc(S(=O)(=O)N(CCO)CCO)c1,324.0581,[M+FA]-,15.0,val,Cc1cc(S(=O)(=O)N(CCO)CCO)sc1C +447298,Cc1c(C)sc(S(=O)(=O)N(CCO)CCO)c1,324.0581,[M+FA]-,20.0,val,Cc1cc(S(=O)(=O)N(CCO)CCO)sc1C +447299,Cc1c(C)sc(S(=O)(=O)N(CCO)CCO)c1,280.06718,[M+H]+,20.0,val,Cc1cc(S(=O)(=O)N(CCO)CCO)sc1C +447300,Cc1c(C)sc(S(=O)(=O)N(CCO)CCO)c1,280.06718,[M+H]+,20.0,val,Cc1cc(S(=O)(=O)N(CCO)CCO)sc1C +447301,Cc1c(C)sc(S(=O)(=O)N(CCO)CCO)c1,280.06718,[M+H]+,60.0,val,Cc1cc(S(=O)(=O)N(CCO)CCO)sc1C +447302,Cc1c(C)sc(S(=O)(=O)N(CCO)CCO)c1,280.06718,[M+H]+,15.0,val,Cc1cc(S(=O)(=O)N(CCO)CCO)sc1C +447303,Cc1c(C)sc(S(=O)(=O)N(CCO)CCO)c1,280.06718,[M+H]+,20.0,val,Cc1cc(S(=O)(=O)N(CCO)CCO)sc1C +447304,O=C(NC1CCCS(=O)(=O)C1)N1CCOCC1,261.09145,[M-H]-,20.0,val,O=C(NC1CCCS(=O)(=O)C1)N1CCOCC1 +447305,O=C(NC1CCCS(=O)(=O)C1)N1CCOCC1,261.09145,[M-H]-,20.0,val,O=C(NC1CCCS(=O)(=O)C1)N1CCOCC1 +447306,O=C(NC1CCCS(=O)(=O)C1)N1CCOCC1,261.09145,[M-H]-,60.0,val,O=C(NC1CCCS(=O)(=O)C1)N1CCOCC1 +447307,O=C(NC1CCCS(=O)(=O)C1)N1CCOCC1,261.09145,[M-H]-,30.0,val,O=C(NC1CCCS(=O)(=O)C1)N1CCOCC1 +447308,O=C(NC1CCCS(=O)(=O)C1)N1CCOCC1,261.09145,[M-H]-,20.0,val,O=C(NC1CCCS(=O)(=O)C1)N1CCOCC1 +447309,O=C(NC1CCCS(=O)(=O)C1)N1CCOCC1,307.09693,[M+FA]-,20.0,val,O=C(NC1CCCS(=O)(=O)C1)N1CCOCC1 +447310,O=C(NC1CCCS(=O)(=O)C1)N1CCOCC1,307.09693,[M+FA]-,20.0,val,O=C(NC1CCCS(=O)(=O)C1)N1CCOCC1 +447311,O=C(NC1CCCS(=O)(=O)C1)N1CCOCC1,307.09693,[M+FA]-,60.0,val,O=C(NC1CCCS(=O)(=O)C1)N1CCOCC1 +447312,O=C(NC1CCCS(=O)(=O)C1)N1CCOCC1,307.09693,[M+FA]-,15.0,val,O=C(NC1CCCS(=O)(=O)C1)N1CCOCC1 +447313,O=C(NC1CCCS(=O)(=O)C1)N1CCOCC1,307.09693,[M+FA]-,20.0,val,O=C(NC1CCCS(=O)(=O)C1)N1CCOCC1 +447314,O=C(O)[C@@H]1CC[C@H](NS(=O)(=O)N2CCCC2)C1,261.09145,[M-H]-,20.0,val,O=C(O)[C@@H]1CC[C@H](NS(=O)(=O)N2CCCC2)C1 +447315,O=C(O)[C@@H]1CC[C@H](NS(=O)(=O)N2CCCC2)C1,261.09145,[M-H]-,20.0,val,O=C(O)[C@@H]1CC[C@H](NS(=O)(=O)N2CCCC2)C1 +447316,O=C(O)[C@@H]1CC[C@H](NS(=O)(=O)N2CCCC2)C1,261.09145,[M-H]-,60.0,val,O=C(O)[C@@H]1CC[C@H](NS(=O)(=O)N2CCCC2)C1 +447317,O=C(O)[C@@H]1CC[C@H](NS(=O)(=O)N2CCCC2)C1,261.09145,[M-H]-,30.0,val,O=C(O)[C@@H]1CC[C@H](NS(=O)(=O)N2CCCC2)C1 +447318,O=C(O)[C@@H]1CC[C@H](NS(=O)(=O)N2CCCC2)C1,261.09145,[M-H]-,20.0,val,O=C(O)[C@@H]1CC[C@H](NS(=O)(=O)N2CCCC2)C1 +447319,O=C(O)[C@@H]1CC[C@H](NS(=O)(=O)N2CCCC2)C1,261.09145,[M-H]-,60.0,val,O=C(O)[C@@H]1CC[C@H](NS(=O)(=O)N2CCCC2)C1 +447320,O=C(O)[C@@H]1CC[C@H](NS(=O)(=O)N2CCCC2)C1,261.09145,[M-H]-,30.0,val,O=C(O)[C@@H]1CC[C@H](NS(=O)(=O)N2CCCC2)C1 +447321,O=C(O)[C@@H]1CC[C@H](NS(=O)(=O)N2CCCC2)C1,261.09145,[M-H]-,20.0,val,O=C(O)[C@@H]1CC[C@H](NS(=O)(=O)N2CCCC2)C1 +447322,O=C(O)[C@@H]1CC[C@H](NS(=O)(=O)N2CCCC2)C1,245.09544,[M+H-H2O]+,20.0,val,O=C(O)[C@@H]1CC[C@H](NS(=O)(=O)N2CCCC2)C1 +447323,O=C(O)[C@@H]1CC[C@H](NS(=O)(=O)N2CCCC2)C1,245.09544,[M+H-H2O]+,20.0,val,O=C(O)[C@@H]1CC[C@H](NS(=O)(=O)N2CCCC2)C1 +447324,O=C(O)[C@@H]1CC[C@H](NS(=O)(=O)N2CCCC2)C1,245.09544,[M+H-H2O]+,60.0,val,O=C(O)[C@@H]1CC[C@H](NS(=O)(=O)N2CCCC2)C1 +447325,O=C(O)[C@@H]1CC[C@H](NS(=O)(=O)N2CCCC2)C1,245.09544,[M+H-H2O]+,15.0,val,O=C(O)[C@@H]1CC[C@H](NS(=O)(=O)N2CCCC2)C1 +447326,O=C(O)[C@@H]1CC[C@H](NS(=O)(=O)N2CCCC2)C1,245.09544,[M+H-H2O]+,20.0,val,O=C(O)[C@@H]1CC[C@H](NS(=O)(=O)N2CCCC2)C1 +447327,O=C(O)[C@@H]1CC[C@H](NS(=O)(=O)N2CCCC2)C1,263.106,[M+H]+,30.0,val,O=C(O)[C@@H]1CC[C@H](NS(=O)(=O)N2CCCC2)C1 +447328,O=C(O)[C@@H]1CC[C@H](NS(=O)(=O)N2CCCC2)C1,263.106,[M+H]+,30.0,val,O=C(O)[C@@H]1CC[C@H](NS(=O)(=O)N2CCCC2)C1 +447329,O=C(O)[C@@H]1CC[C@H](NS(=O)(=O)N2CCCC2)C1,263.106,[M+H]+,20.0,val,O=C(O)[C@@H]1CC[C@H](NS(=O)(=O)N2CCCC2)C1 +447330,O=C(O)[C@@H]1CC[C@H](NS(=O)(=O)N2CCCC2)C1,263.106,[M+H]+,60.0,val,O=C(O)[C@@H]1CC[C@H](NS(=O)(=O)N2CCCC2)C1 +447331,O=C(O)[C@@H]1CC[C@H](NS(=O)(=O)N2CCCC2)C1,263.106,[M+H]+,30.0,val,O=C(O)[C@@H]1CC[C@H](NS(=O)(=O)N2CCCC2)C1 +447332,O=C(NC1CCCS(=O)(=O)C1)N1CCOCC1,263.106,[M+H]+,20.0,val,O=C(NC1CCCS(=O)(=O)C1)N1CCOCC1 +447333,O=C(NC1CCCS(=O)(=O)C1)N1CCOCC1,263.106,[M+H]+,20.0,val,O=C(NC1CCCS(=O)(=O)C1)N1CCOCC1 +447334,O=C(NC1CCCS(=O)(=O)C1)N1CCOCC1,263.106,[M+H]+,60.0,val,O=C(NC1CCCS(=O)(=O)C1)N1CCOCC1 +447335,O=C(NC1CCCS(=O)(=O)C1)N1CCOCC1,263.106,[M+H]+,30.0,val,O=C(NC1CCCS(=O)(=O)C1)N1CCOCC1 +447336,O=C(NC1CCCS(=O)(=O)C1)N1CCOCC1,263.106,[M+H]+,20.0,val,O=C(NC1CCCS(=O)(=O)C1)N1CCOCC1 +447337,CC1CCC(C(C)C)C(N)C1,156.17468,[M+H]+,20.0,val,CC1CCC(C(C)C)C(N)C1 +447338,CC1CCC(C(C)C)C(N)C1,156.17468,[M+H]+,20.0,val,CC1CCC(C(C)C)C(N)C1 +447339,CC1CCC(C(C)C)C(N)C1,156.17468,[M+H]+,60.0,val,CC1CCC(C(C)C)C(N)C1 +447340,CC1CCC(C(C)C)C(N)C1,156.17468,[M+H]+,15.0,val,CC1CCC(C(C)C)C(N)C1 +447341,CC1CCC(C(C)C)C(N)C1,156.17468,[M+H]+,20.0,val,CC1CCC(C(C)C)C(N)C1 +447342,CC1CCC(C(C)C)C(N)C1,156.17468,[M+H]+,20.0,val,CC1CCC(C(C)C)C(N)C1 +447343,CC1CCC(C(C)C)C(N)C1,156.17468,[M+H]+,20.0,val,CC1CCC(C(C)C)C(N)C1 +447344,CC1CCC(C(C)C)C(N)C1,156.17468,[M+H]+,60.0,val,CC1CCC(C(C)C)C(N)C1 +447345,CC1CCC(C(C)C)C(N)C1,156.17468,[M+H]+,15.0,val,CC1CCC(C(C)C)C(N)C1 +447346,CC1CCC(C(C)C)C(N)C1,156.17468,[M+H]+,20.0,val,CC1CCC(C(C)C)C(N)C1 +447347,OCC(CO)N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O,266.12453,[M-H]-,20.0,val,OCC(CO)N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O +447348,OCC(CO)N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O,266.12453,[M-H]-,20.0,val,OCC(CO)N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O +447349,OCC(CO)N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O,266.12453,[M-H]-,60.0,val,OCC(CO)N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O +447350,OCC(CO)N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O,266.12453,[M-H]-,30.0,val,OCC(CO)N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O +447351,OCC(CO)N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O,266.12453,[M-H]-,20.0,val,OCC(CO)N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O +447352,OCC(CO)N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O,268.13908,[M+H]+,20.0,val,OCC(CO)N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O +447353,OCC(CO)N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O,268.13908,[M+H]+,20.0,val,OCC(CO)N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O +447354,OCC(CO)N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O,268.13908,[M+H]+,60.0,val,OCC(CO)N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O +447355,OCC(CO)N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O,268.13908,[M+H]+,20.0,val,OCC(CO)N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O +447356,OCC(CO)N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O,268.13908,[M+H]+,45.0,val,OCC(CO)N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O +447357,OCC(CO)N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O,268.13908,[M+H]+,60.0,val,OCC(CO)N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O +447358,OCC(CO)N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O,268.13908,[M+H]+,20.0,val,OCC(CO)N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O +447359,OCC(CO)N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O,268.13908,[M+H]+,45.0,val,OCC(CO)N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O +447360,OCC(CO)N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O,266.12453,[M-H]-,20.0,val,OCC(CO)N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O +447361,OCC(CO)N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O,266.12453,[M-H]-,20.0,val,OCC(CO)N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O +447362,OCC(CO)N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O,266.12453,[M-H]-,60.0,val,OCC(CO)N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O +447363,OCC(CO)N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O,266.12453,[M-H]-,30.0,val,OCC(CO)N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O +447364,OCC(CO)N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O,266.12453,[M-H]-,20.0,val,OCC(CO)N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O +447365,OCC(CO)N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O,268.13908,[M+H]+,20.0,val,OCC(CO)N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O +447366,OCC(CO)N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O,268.13908,[M+H]+,20.0,val,OCC(CO)N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O +447367,OCC(CO)N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O,268.13908,[M+H]+,60.0,val,OCC(CO)N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O +447368,OCC(CO)N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O,268.13908,[M+H]+,20.0,val,OCC(CO)N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O +447369,OCC(CO)N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O,268.13908,[M+H]+,45.0,val,OCC(CO)N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O +447370,OCC(CO)N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O,268.13908,[M+H]+,60.0,val,OCC(CO)N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O +447371,OCC(CO)N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O,268.13908,[M+H]+,20.0,val,OCC(CO)N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O +447372,OCC(CO)N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O,268.13908,[M+H]+,45.0,val,OCC(CO)N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O +447373,CC[C@@H](CO)NCCN[C@@H](CC)CO,205.19105,[M+H]+,20.0,val,CC[C@@H](CO)NCCN[C@@H](CC)CO +447374,CC[C@@H](CO)NCCN[C@@H](CC)CO,205.19105,[M+H]+,20.0,val,CC[C@@H](CO)NCCN[C@@H](CC)CO +447375,CC[C@@H](CO)NCCN[C@@H](CC)CO,205.19105,[M+H]+,60.0,val,CC[C@@H](CO)NCCN[C@@H](CC)CO +447376,CC[C@@H](CO)NCCN[C@@H](CC)CO,205.19105,[M+H]+,30.0,val,CC[C@@H](CO)NCCN[C@@H](CC)CO +447377,CC[C@@H](CO)NCCN[C@@H](CC)CO,205.19105,[M+H]+,20.0,val,CC[C@@H](CO)NCCN[C@@H](CC)CO +447378,CC[C@@H](CO)NCCN[C@@H](CC)CO,205.19105,[M+H]+,20.0,val,CC[C@@H](CO)NCCN[C@@H](CC)CO +447379,CC[C@@H](CO)NCCN[C@@H](CC)CO,205.19105,[M+H]+,20.0,val,CC[C@@H](CO)NCCN[C@@H](CC)CO +447380,CC[C@@H](CO)NCCN[C@@H](CC)CO,205.19105,[M+H]+,60.0,val,CC[C@@H](CO)NCCN[C@@H](CC)CO +447381,CC[C@@H](CO)NCCN[C@@H](CC)CO,205.19105,[M+H]+,30.0,val,CC[C@@H](CO)NCCN[C@@H](CC)CO +447382,CC[C@@H](CO)NCCN[C@@H](CC)CO,205.19105,[M+H]+,20.0,val,CC[C@@H](CO)NCCN[C@@H](CC)CO +447383,CC[C@@H](CO)NCCN[C@@H](CC)CO,205.19105,[M+H]+,60.0,val,CC[C@@H](CO)NCCN[C@@H](CC)CO +447384,CC[C@@H](CO)NCCN[C@@H](CC)CO,205.19105,[M+H]+,30.0,val,CC[C@@H](CO)NCCN[C@@H](CC)CO +447385,CC[C@@H](CO)NCCN[C@@H](CC)CO,205.19105,[M+H]+,20.0,val,CC[C@@H](CO)NCCN[C@@H](CC)CO +447386,O=C(O)c1cc(=O)c2c(cc(Cl)cc2)o1,222.98036,[M-H]-,20.0,val,O=C(O)c1cc(=O)c2ccc(Cl)cc2o1 +447387,O=C(O)c1cc(=O)c2c(cc(Cl)cc2)o1,222.98036,[M-H]-,20.0,val,O=C(O)c1cc(=O)c2ccc(Cl)cc2o1 +447388,O=C(O)c1cc(=O)c2c(cc(Cl)cc2)o1,222.98036,[M-H]-,60.0,val,O=C(O)c1cc(=O)c2ccc(Cl)cc2o1 +447389,O=C(O)c1cc(=O)c2c(cc(Cl)cc2)o1,222.98036,[M-H]-,15.0,val,O=C(O)c1cc(=O)c2ccc(Cl)cc2o1 +447390,O=C(O)c1cc(=O)c2c(cc(Cl)cc2)o1,222.98036,[M-H]-,20.0,val,O=C(O)c1cc(=O)c2ccc(Cl)cc2o1 +447391,O=C(O)c1cc(=O)c2c(ccc(Cl)c2)o1,222.98036,[M-H]-,20.0,val,O=C(O)c1cc(=O)c2cc(Cl)ccc2o1 +447392,O=C(O)c1cc(=O)c2c(ccc(Cl)c2)o1,222.98036,[M-H]-,20.0,val,O=C(O)c1cc(=O)c2cc(Cl)ccc2o1 +447393,O=C(O)c1cc(=O)c2c(ccc(Cl)c2)o1,222.98036,[M-H]-,60.0,val,O=C(O)c1cc(=O)c2cc(Cl)ccc2o1 +447394,O=C(O)c1cc(=O)c2c(ccc(Cl)c2)o1,222.98036,[M-H]-,15.0,val,O=C(O)c1cc(=O)c2cc(Cl)ccc2o1 +447395,O=C(O)c1cc(=O)c2c(ccc(Cl)c2)o1,222.98036,[M-H]-,20.0,val,O=C(O)c1cc(=O)c2cc(Cl)ccc2o1 +447396,O=C(O)c1cc(=O)c2c(cc(Cl)cc2)o1,224.99491,[M+H]+,20.0,val,O=C(O)c1cc(=O)c2ccc(Cl)cc2o1 +447397,O=C(O)c1cc(=O)c2c(cc(Cl)cc2)o1,224.99491,[M+H]+,20.0,val,O=C(O)c1cc(=O)c2ccc(Cl)cc2o1 +447398,O=C(O)c1cc(=O)c2c(cc(Cl)cc2)o1,224.99491,[M+H]+,60.0,val,O=C(O)c1cc(=O)c2ccc(Cl)cc2o1 +447399,O=C(O)c1cc(=O)c2c(cc(Cl)cc2)o1,224.99491,[M+H]+,20.0,val,O=C(O)c1cc(=O)c2ccc(Cl)cc2o1 +447400,O=C(O)c1cc(=O)c2c(cc(Cl)cc2)o1,224.99491,[M+H]+,45.0,val,O=C(O)c1cc(=O)c2ccc(Cl)cc2o1 +447401,O=C(O)c1c2cnccc2c(F)cc1,190.03098,[M-H]-,20.0,val,O=C(O)c1ccc(F)c2ccncc12 +447402,O=C(O)c1c2cnccc2c(F)cc1,190.03098,[M-H]-,20.0,val,O=C(O)c1ccc(F)c2ccncc12 +447403,O=C(O)c1c2cnccc2c(F)cc1,190.03098,[M-H]-,60.0,val,O=C(O)c1ccc(F)c2ccncc12 +447404,O=C(O)c1c2cnccc2c(F)cc1,190.03098,[M-H]-,15.0,val,O=C(O)c1ccc(F)c2ccncc12 +447405,O=C(O)c1c2cnccc2c(F)cc1,190.03098,[M-H]-,20.0,val,O=C(O)c1ccc(F)c2ccncc12 +447406,O=C(O)c1cnc2ccc(F)cc2c1,190.03098,[M-H]-,20.0,val,O=C(O)c1cnc2ccc(F)cc2c1 +447407,O=C(O)c1cnc2ccc(F)cc2c1,190.03098,[M-H]-,20.0,val,O=C(O)c1cnc2ccc(F)cc2c1 +447408,O=C(O)c1cnc2ccc(F)cc2c1,190.03098,[M-H]-,60.0,val,O=C(O)c1cnc2ccc(F)cc2c1 +447409,O=C(O)c1cnc2ccc(F)cc2c1,190.03098,[M-H]-,15.0,val,O=C(O)c1cnc2ccc(F)cc2c1 +447410,O=C(O)c1cnc2ccc(F)cc2c1,190.03098,[M-H]-,20.0,val,O=C(O)c1cnc2ccc(F)cc2c1 +447411,O=C(O)c1cnc2c(F)cccc2c1,190.03098,[M-H]-,20.0,val,O=C(O)c1cnc2c(F)cccc2c1 +447412,O=C(O)c1cnc2c(F)cccc2c1,190.03098,[M-H]-,20.0,val,O=C(O)c1cnc2c(F)cccc2c1 +447413,O=C(O)c1cnc2c(F)cccc2c1,190.03098,[M-H]-,60.0,val,O=C(O)c1cnc2c(F)cccc2c1 +447414,O=C(O)c1cnc2c(F)cccc2c1,190.03098,[M-H]-,15.0,val,O=C(O)c1cnc2c(F)cccc2c1 +447415,O=C(O)c1cnc2c(F)cccc2c1,190.03098,[M-H]-,20.0,val,O=C(O)c1cnc2c(F)cccc2c1 +447416,O=C(O)c1cnc2c(F)cccc2c1,190.03098,[M-H]-,60.0,val,O=C(O)c1cnc2c(F)cccc2c1 +447417,O=C(O)c1cnc2c(F)cccc2c1,190.03098,[M-H]-,15.0,val,O=C(O)c1cnc2c(F)cccc2c1 +447418,O=C(O)c1cnc2c(F)cccc2c1,190.03098,[M-H]-,20.0,val,O=C(O)c1cnc2c(F)cccc2c1 +447419,O=C(O)c1c2cnccc2cc(F)c1,190.03098,[M-H]-,20.0,val,O=C(O)c1cc(F)cc2ccncc12 +447420,O=C(O)c1c2cnccc2cc(F)c1,190.03098,[M-H]-,20.0,val,O=C(O)c1cc(F)cc2ccncc12 +447421,O=C(O)c1c2cnccc2cc(F)c1,190.03098,[M-H]-,60.0,val,O=C(O)c1cc(F)cc2ccncc12 +447422,O=C(O)c1c2cnccc2cc(F)c1,190.03098,[M-H]-,15.0,val,O=C(O)c1cc(F)cc2ccncc12 +447423,O=C(O)c1c2cnccc2cc(F)c1,190.03098,[M-H]-,20.0,val,O=C(O)c1cc(F)cc2ccncc12 +447424,O=C(O)c1c2cnccc2cc(F)c1,192.04553,[M+H]+,20.0,val,O=C(O)c1cc(F)cc2ccncc12 +447425,O=C(O)c1c2cnccc2cc(F)c1,192.04553,[M+H]+,20.0,val,O=C(O)c1cc(F)cc2ccncc12 +447426,O=C(O)c1c2cnccc2cc(F)c1,192.04553,[M+H]+,60.0,val,O=C(O)c1cc(F)cc2ccncc12 +447427,O=C(O)c1c2cnccc2cc(F)c1,192.04553,[M+H]+,20.0,val,O=C(O)c1cc(F)cc2ccncc12 +447428,O=C(O)c1c2cnccc2cc(F)c1,192.04553,[M+H]+,60.0,val,O=C(O)c1cc(F)cc2ccncc12 +447429,O=C(O)c1c2cnccc2cc(F)c1,192.04553,[M+H]+,20.0,val,O=C(O)c1cc(F)cc2ccncc12 +447430,O=C(O)c1c2ncccc2cc(F)c1,174.03497,[M+H-H2O]+,20.0,val,O=C(O)c1cc(F)cc2cccnc12 +447431,O=C(O)c1c2ncccc2cc(F)c1,174.03497,[M+H-H2O]+,20.0,val,O=C(O)c1cc(F)cc2cccnc12 +447432,O=C(O)c1c2ncccc2cc(F)c1,174.03497,[M+H-H2O]+,60.0,val,O=C(O)c1cc(F)cc2cccnc12 +447433,O=C(O)c1c2ncccc2cc(F)c1,174.03497,[M+H-H2O]+,30.0,val,O=C(O)c1cc(F)cc2cccnc12 +447434,O=C(O)c1c2ncccc2cc(F)c1,174.03497,[M+H-H2O]+,20.0,val,O=C(O)c1cc(F)cc2cccnc12 +447435,O=C(O)c1c2ncccc2cc(F)c1,192.04553,[M+H]+,20.0,val,O=C(O)c1cc(F)cc2cccnc12 +447436,O=C(O)c1c2ncccc2cc(F)c1,192.04553,[M+H]+,20.0,val,O=C(O)c1cc(F)cc2cccnc12 +447437,O=C(O)c1c2ncccc2cc(F)c1,192.04553,[M+H]+,60.0,val,O=C(O)c1cc(F)cc2cccnc12 +447438,O=C(O)c1c2ncccc2cc(F)c1,192.04553,[M+H]+,20.0,val,O=C(O)c1cc(F)cc2cccnc12 +447439,O=C(O)c1c2ncccc2cc(F)c1,192.04553,[M+H]+,45.0,val,O=C(O)c1cc(F)cc2cccnc12 +447440,O=C(O)c1c2ncccc2cc(F)c1,192.04553,[M+H]+,60.0,val,O=C(O)c1cc(F)cc2cccnc12 +447441,O=C(O)c1c2ncccc2cc(F)c1,192.04553,[M+H]+,20.0,val,O=C(O)c1cc(F)cc2cccnc12 +447442,O=C(O)c1c2ncccc2cc(F)c1,192.04553,[M+H]+,45.0,val,O=C(O)c1cc(F)cc2cccnc12 +447443,O=C(O)c1cnc2c(F)cccc2c1,192.04553,[M+H]+,20.0,val,O=C(O)c1cnc2c(F)cccc2c1 +447444,O=C(O)c1cnc2c(F)cccc2c1,192.04553,[M+H]+,20.0,val,O=C(O)c1cnc2c(F)cccc2c1 +447445,O=C(O)c1cnc2c(F)cccc2c1,192.04553,[M+H]+,60.0,val,O=C(O)c1cnc2c(F)cccc2c1 +447446,O=C(O)c1cnc2c(F)cccc2c1,192.04553,[M+H]+,20.0,val,O=C(O)c1cnc2c(F)cccc2c1 +447447,O=C(O)c1cnc2c(F)cccc2c1,192.04553,[M+H]+,45.0,val,O=C(O)c1cnc2c(F)cccc2c1 +447448,O=C(O)c1cnc2c(F)cccc2c1,192.04553,[M+H]+,60.0,val,O=C(O)c1cnc2c(F)cccc2c1 +447449,O=C(O)c1cnc2c(F)cccc2c1,192.04553,[M+H]+,20.0,val,O=C(O)c1cnc2c(F)cccc2c1 +447450,O=C(O)c1cnc2c(F)cccc2c1,192.04553,[M+H]+,45.0,val,O=C(O)c1cnc2c(F)cccc2c1 +447451,O=C(O)c1c2cnccc2ccc1F,192.04553,[M+H]+,20.0,val,O=C(O)c1c(F)ccc2ccncc12 +447452,O=C(O)c1c2cnccc2ccc1F,192.04553,[M+H]+,20.0,val,O=C(O)c1c(F)ccc2ccncc12 +447453,O=C(O)c1c2cnccc2ccc1F,192.04553,[M+H]+,60.0,val,O=C(O)c1c(F)ccc2ccncc12 +447454,O=C(O)c1c2cnccc2ccc1F,192.04553,[M+H]+,15.0,val,O=C(O)c1c(F)ccc2ccncc12 +447455,O=C(O)c1c2cnccc2ccc1F,192.04553,[M+H]+,20.0,val,O=C(O)c1c(F)ccc2ccncc12 +447456,O=C(O)c1c2cnccc2ccc1F,192.04553,[M+H]+,45.0,val,O=C(O)c1c(F)ccc2ccncc12 +447457,O=C(O)c1c2cnccc2ccc1F,192.04553,[M+H]+,60.0,val,O=C(O)c1c(F)ccc2ccncc12 +447458,O=C(O)c1c2cnccc2ccc1F,192.04553,[M+H]+,20.0,val,O=C(O)c1c(F)ccc2ccncc12 +447459,O=C(O)c1c2cnccc2c(F)cc1,192.04553,[M+H]+,20.0,val,O=C(O)c1ccc(F)c2ccncc12 +447460,O=C(O)c1c2cnccc2c(F)cc1,192.04553,[M+H]+,20.0,val,O=C(O)c1ccc(F)c2ccncc12 +447461,O=C(O)c1c2cnccc2c(F)cc1,192.04553,[M+H]+,60.0,val,O=C(O)c1ccc(F)c2ccncc12 +447462,O=C(O)c1c2cnccc2c(F)cc1,192.04553,[M+H]+,20.0,val,O=C(O)c1ccc(F)c2ccncc12 +447463,O=C(O)c1c2cnccc2c(F)cc1,192.04553,[M+H]+,60.0,val,O=C(O)c1ccc(F)c2ccncc12 +447464,O=C(O)c1c2cnccc2c(F)cc1,192.04553,[M+H]+,20.0,val,O=C(O)c1ccc(F)c2ccncc12 +447465,O=C(O)c1cnc2ccc(F)cc2c1,192.04553,[M+H]+,20.0,val,O=C(O)c1cnc2ccc(F)cc2c1 +447466,O=C(O)c1cnc2ccc(F)cc2c1,192.04553,[M+H]+,20.0,val,O=C(O)c1cnc2ccc(F)cc2c1 +447467,O=C(O)c1cnc2ccc(F)cc2c1,192.04553,[M+H]+,60.0,val,O=C(O)c1cnc2ccc(F)cc2c1 +447468,O=C(O)c1cnc2ccc(F)cc2c1,192.04553,[M+H]+,20.0,val,O=C(O)c1cnc2ccc(F)cc2c1 +447469,O=C(O)c1cnc2ccc(F)cc2c1,192.04553,[M+H]+,45.0,val,O=C(O)c1cnc2ccc(F)cc2c1 +447470,O=C(O)c1cnc2ccc(F)cc2c1,192.04553,[M+H]+,60.0,val,O=C(O)c1cnc2ccc(F)cc2c1 +447471,O=C(O)c1cnc2ccc(F)cc2c1,192.04553,[M+H]+,20.0,val,O=C(O)c1cnc2ccc(F)cc2c1 +447472,O=C(O)c1cnc(-c2ccccc2F)s1,222.00305,[M-H]-,20.0,val,O=C(O)c1cnc(-c2ccccc2F)s1 +447473,O=C(O)c1cnc(-c2ccccc2F)s1,222.00305,[M-H]-,20.0,val,O=C(O)c1cnc(-c2ccccc2F)s1 +447474,O=C(O)c1cnc(-c2ccccc2F)s1,222.00305,[M-H]-,60.0,val,O=C(O)c1cnc(-c2ccccc2F)s1 +447475,O=C(O)c1cnc(-c2ccccc2F)s1,222.00305,[M-H]-,15.0,val,O=C(O)c1cnc(-c2ccccc2F)s1 +447476,O=C(O)c1cnc(-c2ccccc2F)s1,222.00305,[M-H]-,20.0,val,O=C(O)c1cnc(-c2ccccc2F)s1 +447477,O=C(O)c1cnc(-c2ccccc2F)s1,222.00305,[M-H]-,60.0,val,O=C(O)c1cnc(-c2ccccc2F)s1 +447478,O=C(O)c1cnc(-c2ccccc2F)s1,222.00305,[M-H]-,15.0,val,O=C(O)c1cnc(-c2ccccc2F)s1 +447479,O=C(O)c1cnc(-c2ccccc2F)s1,222.00305,[M-H]-,20.0,val,O=C(O)c1cnc(-c2ccccc2F)s1 +447480,O=C(O)c1cnc(-c2ccccc2F)s1,224.0176,[M+H]+,20.0,val,O=C(O)c1cnc(-c2ccccc2F)s1 +447481,O=C(O)c1cnc(-c2ccccc2F)s1,224.0176,[M+H]+,20.0,val,O=C(O)c1cnc(-c2ccccc2F)s1 +447482,O=C(O)c1cnc(-c2ccccc2F)s1,224.0176,[M+H]+,60.0,val,O=C(O)c1cnc(-c2ccccc2F)s1 +447483,O=C(O)c1cnc(-c2ccccc2F)s1,224.0176,[M+H]+,20.0,val,O=C(O)c1cnc(-c2ccccc2F)s1 +447484,O=C(O)c1cnc(-c2ccccc2F)s1,224.0176,[M+H]+,45.0,val,O=C(O)c1cnc(-c2ccccc2F)s1 +447485,O=C(O)c1cnc(-c2ccccc2F)s1,224.0176,[M+H]+,60.0,val,O=C(O)c1cnc(-c2ccccc2F)s1 +447486,O=C(O)c1cnc(-c2ccccc2F)s1,224.0176,[M+H]+,20.0,val,O=C(O)c1cnc(-c2ccccc2F)s1 +447487,O=C(O)c1cnc(-c2ccccc2F)s1,224.0176,[M+H]+,45.0,val,O=C(O)c1cnc(-c2ccccc2F)s1 +447488,O=c1[nH]nc(SCc2c(Cl)ccc(Cl)c2)c(=O)[nH]1,301.95633,[M-H]-,20.0,val,O=c1[nH]nc(SCc2cc(Cl)ccc2Cl)c(=O)[nH]1 +447489,O=c1[nH]nc(SCc2c(Cl)ccc(Cl)c2)c(=O)[nH]1,301.95633,[M-H]-,20.0,val,O=c1[nH]nc(SCc2cc(Cl)ccc2Cl)c(=O)[nH]1 +447490,O=c1[nH]nc(SCc2c(Cl)ccc(Cl)c2)c(=O)[nH]1,301.95633,[M-H]-,60.0,val,O=c1[nH]nc(SCc2cc(Cl)ccc2Cl)c(=O)[nH]1 +447491,O=c1[nH]nc(SCc2c(Cl)ccc(Cl)c2)c(=O)[nH]1,301.95633,[M-H]-,30.0,val,O=c1[nH]nc(SCc2cc(Cl)ccc2Cl)c(=O)[nH]1 +447492,O=c1[nH]nc(SCc2c(Cl)ccc(Cl)c2)c(=O)[nH]1,301.95633,[M-H]-,20.0,val,O=c1[nH]nc(SCc2cc(Cl)ccc2Cl)c(=O)[nH]1 +447493,O=C(Nc1ccn[nH]1)c1c(F)cccc1F,222.04844,[M-H]-,20.0,val,O=C(Nc1ccn[nH]1)c1c(F)cccc1F +447494,O=C(Nc1ccn[nH]1)c1c(F)cccc1F,222.04844,[M-H]-,20.0,val,O=C(Nc1ccn[nH]1)c1c(F)cccc1F +447495,O=C(Nc1ccn[nH]1)c1c(F)cccc1F,222.04844,[M-H]-,60.0,val,O=C(Nc1ccn[nH]1)c1c(F)cccc1F +447496,O=C(Nc1ccn[nH]1)c1c(F)cccc1F,222.04844,[M-H]-,15.0,val,O=C(Nc1ccn[nH]1)c1c(F)cccc1F +447497,O=C(Nc1ccn[nH]1)c1c(F)cccc1F,222.04844,[M-H]-,20.0,val,O=C(Nc1ccn[nH]1)c1c(F)cccc1F +447498,O=C(Nc1ccn[nH]1)c1c(F)cccc1F,222.04844,[M-H]-,60.0,val,O=C(Nc1ccn[nH]1)c1c(F)cccc1F +447499,O=C(Nc1ccn[nH]1)c1c(F)cccc1F,222.04844,[M-H]-,15.0,val,O=C(Nc1ccn[nH]1)c1c(F)cccc1F +447500,O=C(Nc1ccn[nH]1)c1c(F)cccc1F,222.04844,[M-H]-,20.0,val,O=C(Nc1ccn[nH]1)c1c(F)cccc1F +447501,O=C(Nc1ccn[nH]1)c1c(F)cccc1F,258.02512,[M+Cl]-,20.0,val,O=C(Nc1ccn[nH]1)c1c(F)cccc1F +447502,O=C(Nc1ccn[nH]1)c1c(F)cccc1F,258.02512,[M+Cl]-,20.0,val,O=C(Nc1ccn[nH]1)c1c(F)cccc1F +447503,O=C(Nc1ccn[nH]1)c1c(F)cccc1F,258.02512,[M+Cl]-,15.0,val,O=C(Nc1ccn[nH]1)c1c(F)cccc1F +447504,O=C(Nc1ccn[nH]1)c1c(F)cccc1F,258.02512,[M+Cl]-,20.0,val,O=C(Nc1ccn[nH]1)c1c(F)cccc1F +447505,O=C(Nc1ccn[nH]1)c1c(F)cccc1F,206.05243,[M+H-H2O]+,20.0,val,O=C(Nc1ccn[nH]1)c1c(F)cccc1F +447506,O=C(Nc1ccn[nH]1)c1c(F)cccc1F,206.05243,[M+H-H2O]+,20.0,val,O=C(Nc1ccn[nH]1)c1c(F)cccc1F +447507,O=C(Nc1ccn[nH]1)c1c(F)cccc1F,206.05243,[M+H-H2O]+,60.0,val,O=C(Nc1ccn[nH]1)c1c(F)cccc1F +447508,O=C(Nc1ccn[nH]1)c1c(F)cccc1F,206.05243,[M+H-H2O]+,20.0,val,O=C(Nc1ccn[nH]1)c1c(F)cccc1F +447509,O=C(Nc1ccn[nH]1)c1c(F)cccc1F,206.05243,[M+H-H2O]+,45.0,val,O=C(Nc1ccn[nH]1)c1c(F)cccc1F +447510,O=C(Nc1ccn[nH]1)c1c(F)cccc1F,224.06299,[M+H]+,20.0,val,O=C(Nc1ccn[nH]1)c1c(F)cccc1F +447511,O=C(Nc1ccn[nH]1)c1c(F)cccc1F,224.06299,[M+H]+,20.0,val,O=C(Nc1ccn[nH]1)c1c(F)cccc1F +447512,O=C(Nc1ccn[nH]1)c1c(F)cccc1F,224.06299,[M+H]+,60.0,val,O=C(Nc1ccn[nH]1)c1c(F)cccc1F +447513,O=C(Nc1ccn[nH]1)c1c(F)cccc1F,224.06299,[M+H]+,30.0,val,O=C(Nc1ccn[nH]1)c1c(F)cccc1F +447514,O=C(Nc1ccn[nH]1)c1c(F)cccc1F,224.06299,[M+H]+,20.0,val,O=C(Nc1ccn[nH]1)c1c(F)cccc1F +447515,O=C(Nc1ccn[nH]1)c1c(F)cccc1F,224.06299,[M+H]+,60.0,val,O=C(Nc1ccn[nH]1)c1c(F)cccc1F +447516,O=C(Nc1ccn[nH]1)c1c(F)cccc1F,224.06299,[M+H]+,30.0,val,O=C(Nc1ccn[nH]1)c1c(F)cccc1F +447517,O=C(Nc1ccn[nH]1)c1c(F)cccc1F,224.06299,[M+H]+,20.0,val,O=C(Nc1ccn[nH]1)c1c(F)cccc1F +447518,Clc1ccccc1Cn1cc(I)cn1,318.94935,[M+H]+,20.0,val,Clc1ccccc1Cn1cc(I)cn1 +447519,Clc1ccccc1Cn1cc(I)cn1,318.94935,[M+H]+,20.0,val,Clc1ccccc1Cn1cc(I)cn1 +447520,Clc1ccccc1Cn1cc(I)cn1,318.94935,[M+H]+,60.0,val,Clc1ccccc1Cn1cc(I)cn1 +447521,Clc1ccccc1Cn1cc(I)cn1,318.94935,[M+H]+,30.0,val,Clc1ccccc1Cn1cc(I)cn1 +447522,Clc1ccccc1Cn1cc(I)cn1,318.94935,[M+H]+,20.0,val,Clc1ccccc1Cn1cc(I)cn1 +447523,Clc1ccccc1Cn1cc(I)cn1,318.94935,[M+H]+,20.0,val,Clc1ccccc1Cn1cc(I)cn1 +447524,Clc1ccccc1Cn1cc(I)cn1,318.94935,[M+H]+,20.0,val,Clc1ccccc1Cn1cc(I)cn1 +447525,Clc1ccccc1Cn1cc(I)cn1,318.94935,[M+H]+,60.0,val,Clc1ccccc1Cn1cc(I)cn1 +447526,Clc1ccccc1Cn1cc(I)cn1,318.94935,[M+H]+,30.0,val,Clc1ccccc1Cn1cc(I)cn1 +447527,Clc1ccccc1Cn1cc(I)cn1,318.94935,[M+H]+,20.0,val,Clc1ccccc1Cn1cc(I)cn1 +447528,Clc1ccccc1Cn1cc(I)cn1,318.94935,[M+H]+,60.0,val,Clc1ccccc1Cn1cc(I)cn1 +447529,Clc1ccccc1Cn1cc(I)cn1,318.94935,[M+H]+,20.0,val,Clc1ccccc1Cn1cc(I)cn1 +447530,Clc1ccccc1Cn1cc(I)cn1,318.94935,[M+H]+,30.0,val,Clc1ccccc1Cn1cc(I)cn1 +447531,O=C(O)CCc1nc2c(ccc(Cl)c2)s1,239.98915,[M-H]-,20.0,val,O=C(O)CCc1nc2cc(Cl)ccc2s1 +447532,O=C(O)CCc1nc2c(ccc(Cl)c2)s1,239.98915,[M-H]-,20.0,val,O=C(O)CCc1nc2cc(Cl)ccc2s1 +447533,O=C(O)CCc1nc2c(ccc(Cl)c2)s1,239.98915,[M-H]-,60.0,val,O=C(O)CCc1nc2cc(Cl)ccc2s1 +447534,O=C(O)CCc1nc2c(ccc(Cl)c2)s1,239.98915,[M-H]-,30.0,val,O=C(O)CCc1nc2cc(Cl)ccc2s1 +447535,O=C(O)CCc1nc2c(ccc(Cl)c2)s1,239.98915,[M-H]-,20.0,val,O=C(O)CCc1nc2cc(Cl)ccc2s1 +447536,O=C(O)CCc1nc2c(ccc(Cl)c2)s1,223.99314,[M+H-H2O]+,20.0,val,O=C(O)CCc1nc2cc(Cl)ccc2s1 +447537,O=C(O)CCc1nc2c(ccc(Cl)c2)s1,223.99314,[M+H-H2O]+,20.0,val,O=C(O)CCc1nc2cc(Cl)ccc2s1 +447538,O=C(O)CCc1nc2c(ccc(Cl)c2)s1,223.99314,[M+H-H2O]+,30.0,val,O=C(O)CCc1nc2cc(Cl)ccc2s1 +447539,O=C(O)CCc1nc2c(ccc(Cl)c2)s1,223.99314,[M+H-H2O]+,60.0,val,O=C(O)CCc1nc2cc(Cl)ccc2s1 +447540,O=C(O)CCc1nc2c(ccc(Cl)c2)s1,223.99314,[M+H-H2O]+,20.0,val,O=C(O)CCc1nc2cc(Cl)ccc2s1 +447541,O=C(O)CCc1nc2c(ccc(Cl)c2)s1,223.99314,[M+H-H2O]+,45.0,val,O=C(O)CCc1nc2cc(Cl)ccc2s1 +447542,O=C(O)CCc1nc2c(ccc(Cl)c2)s1,223.99314,[M+H-H2O]+,60.0,val,O=C(O)CCc1nc2cc(Cl)ccc2s1 +447543,O=C(O)CCc1nc2c(ccc(Cl)c2)s1,223.99314,[M+H-H2O]+,20.0,val,O=C(O)CCc1nc2cc(Cl)ccc2s1 +447544,O=C(O)CCc1nc2c(ccc(Cl)c2)s1,242.0037,[M+H]+,20.0,val,O=C(O)CCc1nc2cc(Cl)ccc2s1 +447545,O=C(O)CCc1nc2c(ccc(Cl)c2)s1,242.0037,[M+H]+,20.0,val,O=C(O)CCc1nc2cc(Cl)ccc2s1 +447546,O=C(O)CCc1nc2c(ccc(Cl)c2)s1,242.0037,[M+H]+,60.0,val,O=C(O)CCc1nc2cc(Cl)ccc2s1 +447547,O=C(O)CCc1nc2c(ccc(Cl)c2)s1,242.0037,[M+H]+,30.0,val,O=C(O)CCc1nc2cc(Cl)ccc2s1 +447548,O=C(O)CCc1nc2c(ccc(Cl)c2)s1,242.0037,[M+H]+,20.0,val,O=C(O)CCc1nc2cc(Cl)ccc2s1 +447549,O=C(O)CCc1nc2c(ccc(Cl)c2)s1,242.0037,[M+H]+,60.0,val,O=C(O)CCc1nc2cc(Cl)ccc2s1 +447550,O=C(O)CCc1nc2c(ccc(Cl)c2)s1,242.0037,[M+H]+,30.0,val,O=C(O)CCc1nc2cc(Cl)ccc2s1 +447551,O=C(O)CCc1nc2c(ccc(Cl)c2)s1,242.0037,[M+H]+,20.0,val,O=C(O)CCc1nc2cc(Cl)ccc2s1 +447552,O=C(O)C1Cc2c(cc(OC(F)F)cc2)O1,229.03179,[M-H]-,20.0,val,O=C(O)C1Cc2ccc(OC(F)F)cc2O1 +447553,O=C(O)C1Cc2c(cc(OC(F)F)cc2)O1,229.03179,[M-H]-,20.0,val,O=C(O)C1Cc2ccc(OC(F)F)cc2O1 +447554,O=C(O)C1Cc2c(cc(OC(F)F)cc2)O1,229.03179,[M-H]-,60.0,val,O=C(O)C1Cc2ccc(OC(F)F)cc2O1 +447555,O=C(O)C1Cc2c(cc(OC(F)F)cc2)O1,229.03179,[M-H]-,30.0,val,O=C(O)C1Cc2ccc(OC(F)F)cc2O1 +447556,O=C(O)C1Cc2c(cc(OC(F)F)cc2)O1,229.03179,[M-H]-,20.0,val,O=C(O)C1Cc2ccc(OC(F)F)cc2O1 +447557,O=C(O)C1Cc2c(cc(OC(F)F)cc2)O1,229.03179,[M-H]-,60.0,val,O=C(O)C1Cc2ccc(OC(F)F)cc2O1 +447558,O=C(O)C1Cc2c(cc(OC(F)F)cc2)O1,229.03179,[M-H]-,30.0,val,O=C(O)C1Cc2ccc(OC(F)F)cc2O1 +447559,O=C(O)C1Cc2c(cc(OC(F)F)cc2)O1,229.03179,[M-H]-,20.0,val,O=C(O)C1Cc2ccc(OC(F)F)cc2O1 +447560,O=C(O)C1Cc2c(O1)c(OC(F)F)ccc2,229.03179,[M-H]-,20.0,val,O=C(O)C1Cc2cccc(OC(F)F)c2O1 +447561,O=C(O)C1Cc2c(O1)c(OC(F)F)ccc2,229.03179,[M-H]-,20.0,val,O=C(O)C1Cc2cccc(OC(F)F)c2O1 +447562,O=C(O)C1Cc2c(O1)c(OC(F)F)ccc2,229.03179,[M-H]-,60.0,val,O=C(O)C1Cc2cccc(OC(F)F)c2O1 +447563,O=C(O)C1Cc2c(O1)c(OC(F)F)ccc2,229.03179,[M-H]-,30.0,val,O=C(O)C1Cc2cccc(OC(F)F)c2O1 +447564,O=C(O)C1Cc2c(O1)c(OC(F)F)ccc2,229.03179,[M-H]-,20.0,val,O=C(O)C1Cc2cccc(OC(F)F)c2O1 +447565,O=C(O)C1Cc2c(O1)c(OC(F)F)ccc2,229.03179,[M-H]-,60.0,val,O=C(O)C1Cc2cccc(OC(F)F)c2O1 +447566,O=C(O)C1Cc2c(O1)c(OC(F)F)ccc2,229.03179,[M-H]-,30.0,val,O=C(O)C1Cc2cccc(OC(F)F)c2O1 +447567,O=C(O)C1Cc2c(O1)c(OC(F)F)ccc2,229.03179,[M-H]-,20.0,val,O=C(O)C1Cc2cccc(OC(F)F)c2O1 +447568,Cc1cc2c(cc1)oc(=O)cc2,161.0597,[M+H]+,20.0,val,Cc1ccc2oc(=O)ccc2c1 +447569,Cc1cc2c(cc1)oc(=O)cc2,161.0597,[M+H]+,20.0,val,Cc1ccc2oc(=O)ccc2c1 +447570,Cc1cc2c(cc1)oc(=O)cc2,161.0597,[M+H]+,60.0,val,Cc1ccc2oc(=O)ccc2c1 +447571,Cc1cc2c(cc1)oc(=O)cc2,161.0597,[M+H]+,20.0,val,Cc1ccc2oc(=O)ccc2c1 +447572,Cc1cc2c(cc1)oc(=O)cc2,161.0597,[M+H]+,45.0,val,Cc1ccc2oc(=O)ccc2c1 +447573,Nc1nnc(CSCc2c(Cl)cc(Cl)cc2)s1,305.96877,[M+H]+,20.0,val,Nc1nnc(CSCc2ccc(Cl)cc2Cl)s1 +447574,Nc1nnc(CSCc2c(Cl)cc(Cl)cc2)s1,305.96877,[M+H]+,20.0,val,Nc1nnc(CSCc2ccc(Cl)cc2Cl)s1 +447575,Nc1nnc(CSCc2c(Cl)cc(Cl)cc2)s1,305.96877,[M+H]+,60.0,val,Nc1nnc(CSCc2ccc(Cl)cc2Cl)s1 +447576,Nc1nnc(CSCc2c(Cl)cc(Cl)cc2)s1,305.96877,[M+H]+,30.0,val,Nc1nnc(CSCc2ccc(Cl)cc2Cl)s1 +447577,Nc1nnc(CSCc2c(Cl)cc(Cl)cc2)s1,305.96877,[M+H]+,20.0,val,Nc1nnc(CSCc2ccc(Cl)cc2Cl)s1 +447578,Nc1nnc(CSCc2ccc(Cl)cc2Cl)s1,305.96877,[M+H]+,20.0,val,Nc1nnc(CSCc2ccc(Cl)cc2Cl)s1 +447579,Nc1nnc(CSCc2ccc(Cl)cc2Cl)s1,305.96877,[M+H]+,20.0,val,Nc1nnc(CSCc2ccc(Cl)cc2Cl)s1 +447580,Nc1nnc(CSCc2ccc(Cl)cc2Cl)s1,305.96877,[M+H]+,60.0,val,Nc1nnc(CSCc2ccc(Cl)cc2Cl)s1 +447581,Nc1nnc(CSCc2ccc(Cl)cc2Cl)s1,305.96877,[M+H]+,30.0,val,Nc1nnc(CSCc2ccc(Cl)cc2Cl)s1 +447582,Nc1nnc(CSCc2ccc(Cl)cc2Cl)s1,305.96877,[M+H]+,20.0,val,Nc1nnc(CSCc2ccc(Cl)cc2Cl)s1 +447583,Nc1nnc(CSCc2ccc(Cl)cc2Cl)s1,305.96877,[M+H]+,20.0,val,Nc1nnc(CSCc2ccc(Cl)cc2Cl)s1 +447584,Nc1nnc(CSCc2ccc(Cl)cc2Cl)s1,305.96877,[M+H]+,30.0,val,Nc1nnc(CSCc2ccc(Cl)cc2Cl)s1 +447585,Nc1nnc(CSCc2ccc(Cl)cc2Cl)s1,305.96877,[M+H]+,60.0,val,Nc1nnc(CSCc2ccc(Cl)cc2Cl)s1 +447586,COc1cc(S(=O)(=O)Nc2nccs2)ccc1Cl,302.96704,[M-H]-,20.0,val,COc1cc(S(=O)(=O)Nc2nccs2)ccc1Cl +447587,COc1cc(S(=O)(=O)Nc2nccs2)ccc1Cl,302.96704,[M-H]-,20.0,val,COc1cc(S(=O)(=O)Nc2nccs2)ccc1Cl +447588,COc1cc(S(=O)(=O)Nc2nccs2)ccc1Cl,302.96704,[M-H]-,60.0,val,COc1cc(S(=O)(=O)Nc2nccs2)ccc1Cl +447589,COc1cc(S(=O)(=O)Nc2nccs2)ccc1Cl,302.96704,[M-H]-,30.0,val,COc1cc(S(=O)(=O)Nc2nccs2)ccc1Cl +447590,COc1cc(S(=O)(=O)Nc2nccs2)ccc1Cl,302.96704,[M-H]-,20.0,val,COc1cc(S(=O)(=O)Nc2nccs2)ccc1Cl +447591,COc1cc(S(=O)(=O)Nc2nccs2)ccc1Cl,302.96704,[M-H]-,30.0,val,COc1cc(S(=O)(=O)Nc2nccs2)ccc1Cl +447592,COc1cc(S(=O)(=O)Nc2nccs2)ccc1Cl,302.96704,[M-H]-,20.0,val,COc1cc(S(=O)(=O)Nc2nccs2)ccc1Cl +447593,COc1cc(S(=O)(=O)Nc2nccs2)ccc1Cl,302.96704,[M-H]-,60.0,val,COc1cc(S(=O)(=O)Nc2nccs2)ccc1Cl +447594,COc1cc(S(=O)(=O)Nc2nccs2)ccc1Cl,304.98159,[M+H]+,20.0,val,COc1cc(S(=O)(=O)Nc2nccs2)ccc1Cl +447595,COc1cc(S(=O)(=O)Nc2nccs2)ccc1Cl,304.98159,[M+H]+,20.0,val,COc1cc(S(=O)(=O)Nc2nccs2)ccc1Cl +447596,COc1cc(S(=O)(=O)Nc2nccs2)ccc1Cl,304.98159,[M+H]+,60.0,val,COc1cc(S(=O)(=O)Nc2nccs2)ccc1Cl +447597,COc1cc(S(=O)(=O)Nc2nccs2)ccc1Cl,304.98159,[M+H]+,30.0,val,COc1cc(S(=O)(=O)Nc2nccs2)ccc1Cl +447598,COc1cc(S(=O)(=O)Nc2nccs2)ccc1Cl,304.98159,[M+H]+,20.0,val,COc1cc(S(=O)(=O)Nc2nccs2)ccc1Cl +447599,c1coc(CNc2c3[nH]cnc3ncn2)c1,214.07343,[M-H]-,20.0,val,c1coc(CNc2ncnc3nc[nH]c23)c1 +447600,c1coc(CNc2c3[nH]cnc3ncn2)c1,214.07343,[M-H]-,20.0,val,c1coc(CNc2ncnc3nc[nH]c23)c1 +447601,c1coc(CNc2c3[nH]cnc3ncn2)c1,214.07343,[M-H]-,60.0,val,c1coc(CNc2ncnc3nc[nH]c23)c1 +447602,c1coc(CNc2c3[nH]cnc3ncn2)c1,214.07343,[M-H]-,30.0,val,c1coc(CNc2ncnc3nc[nH]c23)c1 +447603,c1coc(CNc2c3[nH]cnc3ncn2)c1,214.07343,[M-H]-,20.0,val,c1coc(CNc2ncnc3nc[nH]c23)c1 +447604,c1coc(CNc2c3[nH]cnc3ncn2)c1,216.08799,[M+H]+,20.0,val,c1coc(CNc2ncnc3nc[nH]c23)c1 +447605,c1coc(CNc2c3[nH]cnc3ncn2)c1,216.08799,[M+H]+,20.0,val,c1coc(CNc2ncnc3nc[nH]c23)c1 +447606,c1coc(CNc2c3[nH]cnc3ncn2)c1,216.08799,[M+H]+,60.0,val,c1coc(CNc2ncnc3nc[nH]c23)c1 +447607,c1coc(CNc2c3[nH]cnc3ncn2)c1,216.08799,[M+H]+,30.0,val,c1coc(CNc2ncnc3nc[nH]c23)c1 +447608,c1coc(CNc2c3[nH]cnc3ncn2)c1,216.08799,[M+H]+,20.0,val,c1coc(CNc2ncnc3nc[nH]c23)c1 +447609,CCn1ncc(Br)c1C(=O)Nc1ncc(Cl)cc1,328.97993,[M+H]+,20.0,val,CCn1ncc(Br)c1C(=O)Nc1ccc(Cl)cn1 +447610,CCn1ncc(Br)c1C(=O)Nc1ncc(Cl)cc1,328.97993,[M+H]+,20.0,val,CCn1ncc(Br)c1C(=O)Nc1ccc(Cl)cn1 +447611,CCn1ncc(Br)c1C(=O)Nc1ncc(Cl)cc1,328.97993,[M+H]+,60.0,val,CCn1ncc(Br)c1C(=O)Nc1ccc(Cl)cn1 +447612,CCn1ncc(Br)c1C(=O)Nc1ncc(Cl)cc1,328.97993,[M+H]+,30.0,val,CCn1ncc(Br)c1C(=O)Nc1ccc(Cl)cn1 +447613,CCn1ncc(Br)c1C(=O)Nc1ncc(Cl)cc1,328.97993,[M+H]+,20.0,val,CCn1ncc(Br)c1C(=O)Nc1ccc(Cl)cn1 +447614,Cc1c(Br)c(C(=O)Nc2cccnc2Cl)nn1C,328.97993,[M+H]+,20.0,val,Cc1c(Br)c(C(=O)Nc2cccnc2Cl)nn1C +447615,Cc1c(Br)c(C(=O)Nc2cccnc2Cl)nn1C,328.97993,[M+H]+,20.0,val,Cc1c(Br)c(C(=O)Nc2cccnc2Cl)nn1C +447616,Cc1c(Br)c(C(=O)Nc2cccnc2Cl)nn1C,328.97993,[M+H]+,60.0,val,Cc1c(Br)c(C(=O)Nc2cccnc2Cl)nn1C +447617,Cc1c(Br)c(C(=O)Nc2cccnc2Cl)nn1C,328.97993,[M+H]+,30.0,val,Cc1c(Br)c(C(=O)Nc2cccnc2Cl)nn1C +447618,Cc1c(Br)c(C(=O)Nc2cccnc2Cl)nn1C,328.97993,[M+H]+,20.0,val,Cc1c(Br)c(C(=O)Nc2cccnc2Cl)nn1C +447619,OC(Cn1ccnc1)c1ccc(Cl)cc1Cl,301.01522,[M+FA]-,20.0,val,OC(Cn1ccnc1)c1ccc(Cl)cc1Cl +447620,OC(Cn1ccnc1)c1ccc(Cl)cc1Cl,301.01522,[M+FA]-,60.0,val,OC(Cn1ccnc1)c1ccc(Cl)cc1Cl +447621,OC(Cn1ccnc1)c1ccc(Cl)cc1Cl,301.01522,[M+FA]-,15.0,val,OC(Cn1ccnc1)c1ccc(Cl)cc1Cl +447622,OC(Cn1ccnc1)c1ccc(Cl)cc1Cl,301.01522,[M+FA]-,20.0,val,OC(Cn1ccnc1)c1ccc(Cl)cc1Cl +447623,OC(Cn1ccnc1)c1ccc(Cl)cc1Cl,257.02429,[M+H]+,20.0,val,OC(Cn1ccnc1)c1ccc(Cl)cc1Cl +447624,OC(Cn1ccnc1)c1ccc(Cl)cc1Cl,257.02429,[M+H]+,20.0,val,OC(Cn1ccnc1)c1ccc(Cl)cc1Cl +447625,OC(Cn1ccnc1)c1ccc(Cl)cc1Cl,257.02429,[M+H]+,60.0,val,OC(Cn1ccnc1)c1ccc(Cl)cc1Cl +447626,OC(Cn1ccnc1)c1ccc(Cl)cc1Cl,257.02429,[M+H]+,30.0,val,OC(Cn1ccnc1)c1ccc(Cl)cc1Cl +447627,OC(Cn1ccnc1)c1ccc(Cl)cc1Cl,257.02429,[M+H]+,20.0,val,OC(Cn1ccnc1)c1ccc(Cl)cc1Cl +447628,OC(Cn1ccnc1)c1ccc(Cl)cc1Cl,257.02429,[M+H]+,30.0,val,OC(Cn1ccnc1)c1ccc(Cl)cc1Cl +447629,OC(Cn1ccnc1)c1ccc(Cl)cc1Cl,257.02429,[M+H]+,60.0,val,OC(Cn1ccnc1)c1ccc(Cl)cc1Cl +447630,OC(Cn1ccnc1)c1ccc(Cl)cc1Cl,257.02429,[M+H]+,20.0,val,OC(Cn1ccnc1)c1ccc(Cl)cc1Cl +447631,CNc1nc(N)nc(-c2c(Cl)c(Cl)ccc2)c1,269.03553,[M+H]+,20.0,val,CNc1cc(-c2cccc(Cl)c2Cl)nc(N)n1 +447632,CNc1nc(N)nc(-c2c(Cl)c(Cl)ccc2)c1,269.03553,[M+H]+,20.0,val,CNc1cc(-c2cccc(Cl)c2Cl)nc(N)n1 +447633,CNc1nc(N)nc(-c2c(Cl)c(Cl)ccc2)c1,269.03553,[M+H]+,60.0,val,CNc1cc(-c2cccc(Cl)c2Cl)nc(N)n1 +447634,CNc1nc(N)nc(-c2c(Cl)c(Cl)ccc2)c1,269.03553,[M+H]+,20.0,val,CNc1cc(-c2cccc(Cl)c2Cl)nc(N)n1 +447635,CNc1nc(N)nc(-c2c(Cl)c(Cl)ccc2)c1,269.03553,[M+H]+,60.0,val,CNc1cc(-c2cccc(Cl)c2Cl)nc(N)n1 +447636,CNc1nc(N)nc(-c2c(Cl)c(Cl)ccc2)c1,269.03553,[M+H]+,20.0,val,CNc1cc(-c2cccc(Cl)c2Cl)nc(N)n1 +447637,Cc1c(-c2cc(Cl)c(Cl)cc2)c(N)nc(N)n1,269.03553,[M+H]+,20.0,val,Cc1nc(N)nc(N)c1-c1ccc(Cl)c(Cl)c1 +447638,Cc1c(-c2cc(Cl)c(Cl)cc2)c(N)nc(N)n1,269.03553,[M+H]+,20.0,val,Cc1nc(N)nc(N)c1-c1ccc(Cl)c(Cl)c1 +447639,Cc1c(-c2cc(Cl)c(Cl)cc2)c(N)nc(N)n1,269.03553,[M+H]+,60.0,val,Cc1nc(N)nc(N)c1-c1ccc(Cl)c(Cl)c1 +447640,Cc1c(-c2cc(Cl)c(Cl)cc2)c(N)nc(N)n1,269.03553,[M+H]+,20.0,val,Cc1nc(N)nc(N)c1-c1ccc(Cl)c(Cl)c1 +447641,Cc1c(-c2cc(Cl)c(Cl)cc2)c(N)nc(N)n1,269.03553,[M+H]+,60.0,val,Cc1nc(N)nc(N)c1-c1ccc(Cl)c(Cl)c1 +447642,Cc1c(-c2cc(Cl)c(Cl)cc2)c(N)nc(N)n1,269.03553,[M+H]+,20.0,val,Cc1nc(N)nc(N)c1-c1ccc(Cl)c(Cl)c1 +447643,Cc1c(CC(=O)O)nnn1-c1cc(Cl)ccc1,250.03888,[M-H]-,20.0,val,Cc1c(CC(=O)O)nnn1-c1cccc(Cl)c1 +447644,Cc1c(CC(=O)O)nnn1-c1cc(Cl)ccc1,250.03888,[M-H]-,20.0,val,Cc1c(CC(=O)O)nnn1-c1cccc(Cl)c1 +447645,Cc1c(CC(=O)O)nnn1-c1cc(Cl)ccc1,250.03888,[M-H]-,60.0,val,Cc1c(CC(=O)O)nnn1-c1cccc(Cl)c1 +447646,Cc1c(CC(=O)O)nnn1-c1cc(Cl)ccc1,250.03888,[M-H]-,15.0,val,Cc1c(CC(=O)O)nnn1-c1cccc(Cl)c1 +447647,Cc1c(CC(=O)O)nnn1-c1cc(Cl)ccc1,250.03888,[M-H]-,20.0,val,Cc1c(CC(=O)O)nnn1-c1cccc(Cl)c1 +447648,Cc1nn(-c2nc(C(=O)O)c(Cl)cc2)c(C)c1,250.03888,[M-H]-,20.0,val,Cc1cc(C)n(-c2ccc(Cl)c(C(=O)O)n2)n1 +447649,Cc1nn(-c2nc(C(=O)O)c(Cl)cc2)c(C)c1,250.03888,[M-H]-,20.0,val,Cc1cc(C)n(-c2ccc(Cl)c(C(=O)O)n2)n1 +447650,Cc1nn(-c2nc(C(=O)O)c(Cl)cc2)c(C)c1,250.03888,[M-H]-,15.0,val,Cc1cc(C)n(-c2ccc(Cl)c(C(=O)O)n2)n1 +447651,Cc1nn(-c2nc(C(=O)O)c(Cl)cc2)c(C)c1,250.03888,[M-H]-,20.0,val,Cc1cc(C)n(-c2ccc(Cl)c(C(=O)O)n2)n1 +447652,Cc1nn(-c2nc(C(=O)O)c(Cl)cc2)c(C)c1,250.03888,[M-H]-,15.0,val,Cc1cc(C)n(-c2ccc(Cl)c(C(=O)O)n2)n1 +447653,Cc1nn(-c2nc(C(=O)O)c(Cl)cc2)c(C)c1,250.03888,[M-H]-,20.0,val,Cc1cc(C)n(-c2ccc(Cl)c(C(=O)O)n2)n1 +447654,CCc1nc(C(=O)O)nn1-c1ccccc1Cl,252.05343,[M+H]+,20.0,val,CCc1nc(C(=O)O)nn1-c1ccccc1Cl +447655,CCc1nc(C(=O)O)nn1-c1ccccc1Cl,252.05343,[M+H]+,20.0,val,CCc1nc(C(=O)O)nn1-c1ccccc1Cl +447656,CCc1nc(C(=O)O)nn1-c1ccccc1Cl,252.05343,[M+H]+,60.0,val,CCc1nc(C(=O)O)nn1-c1ccccc1Cl +447657,CCc1nc(C(=O)O)nn1-c1ccccc1Cl,252.05343,[M+H]+,20.0,val,CCc1nc(C(=O)O)nn1-c1ccccc1Cl +447658,CCc1nc(C(=O)O)nn1-c1ccccc1Cl,252.05343,[M+H]+,45.0,val,CCc1nc(C(=O)O)nn1-c1ccccc1Cl +447659,CCc1nc(C(=O)O)nn1-c1ccccc1Cl,252.05343,[M+H]+,60.0,val,CCc1nc(C(=O)O)nn1-c1ccccc1Cl +447660,CCc1nc(C(=O)O)nn1-c1ccccc1Cl,252.05343,[M+H]+,20.0,val,CCc1nc(C(=O)O)nn1-c1ccccc1Cl +447661,CCc1nc(C(=O)O)nn1-c1ccccc1Cl,274.03537,[M+Na]+,45.0,val,CCc1nc(C(=O)O)nn1-c1ccccc1Cl +447662,CCc1nc(C(=O)O)nn1-c1ccccc1Cl,274.03537,[M+Na]+,45.0,val,CCc1nc(C(=O)O)nn1-c1ccccc1Cl +447663,CCc1nc(C(=O)O)nn1-c1ccccc1Cl,274.03537,[M+Na]+,20.0,val,CCc1nc(C(=O)O)nn1-c1ccccc1Cl +447664,CCc1nc(C(=O)O)nn1-c1ccccc1Cl,274.03537,[M+Na]+,60.0,val,CCc1nc(C(=O)O)nn1-c1ccccc1Cl +447665,CCc1nc(C(=O)O)nn1-c1ccccc1Cl,274.03537,[M+Na]+,45.0,val,CCc1nc(C(=O)O)nn1-c1ccccc1Cl +447666,CCc1c(C(=O)O)nnn1-c1cc(Cl)ccc1,252.05343,[M+H]+,20.0,val,CCc1c(C(=O)O)nnn1-c1cccc(Cl)c1 +447667,CCc1c(C(=O)O)nnn1-c1cc(Cl)ccc1,252.05343,[M+H]+,20.0,val,CCc1c(C(=O)O)nnn1-c1cccc(Cl)c1 +447668,CCc1c(C(=O)O)nnn1-c1cc(Cl)ccc1,252.05343,[M+H]+,60.0,val,CCc1c(C(=O)O)nnn1-c1cccc(Cl)c1 +447669,CCc1c(C(=O)O)nnn1-c1cc(Cl)ccc1,252.05343,[M+H]+,30.0,val,CCc1c(C(=O)O)nnn1-c1cccc(Cl)c1 +447670,CCc1c(C(=O)O)nnn1-c1cc(Cl)ccc1,252.05343,[M+H]+,20.0,val,CCc1c(C(=O)O)nnn1-c1cccc(Cl)c1 +447671,CCc1c(C(=O)O)nnn1-c1cc(Cl)ccc1,252.05343,[M+H]+,60.0,val,CCc1c(C(=O)O)nnn1-c1cccc(Cl)c1 +447672,CCc1c(C(=O)O)nnn1-c1cc(Cl)ccc1,252.05343,[M+H]+,30.0,val,CCc1c(C(=O)O)nnn1-c1cccc(Cl)c1 +447673,CCc1c(C(=O)O)nnn1-c1cc(Cl)ccc1,252.05343,[M+H]+,20.0,val,CCc1c(C(=O)O)nnn1-c1cccc(Cl)c1 +447674,Cc1c(CC(=O)O)nnn1-c1cc(Cl)ccc1,252.05343,[M+H]+,20.0,val,Cc1c(CC(=O)O)nnn1-c1cccc(Cl)c1 +447675,Cc1c(CC(=O)O)nnn1-c1cc(Cl)ccc1,252.05343,[M+H]+,20.0,val,Cc1c(CC(=O)O)nnn1-c1cccc(Cl)c1 +447676,Cc1c(CC(=O)O)nnn1-c1cc(Cl)ccc1,252.05343,[M+H]+,60.0,val,Cc1c(CC(=O)O)nnn1-c1cccc(Cl)c1 +447677,Cc1c(CC(=O)O)nnn1-c1cc(Cl)ccc1,252.05343,[M+H]+,30.0,val,Cc1c(CC(=O)O)nnn1-c1cccc(Cl)c1 +447678,Cc1c(CC(=O)O)nnn1-c1cc(Cl)ccc1,252.05343,[M+H]+,20.0,val,Cc1c(CC(=O)O)nnn1-c1cccc(Cl)c1 +447679,Cc1c(CC(=O)O)nnn1-c1cc(Cl)ccc1,252.05343,[M+H]+,60.0,val,Cc1c(CC(=O)O)nnn1-c1cccc(Cl)c1 +447680,Cc1c(CC(=O)O)nnn1-c1cc(Cl)ccc1,252.05343,[M+H]+,30.0,val,Cc1c(CC(=O)O)nnn1-c1cccc(Cl)c1 +447681,Cc1c(CC(=O)O)nnn1-c1cc(Cl)ccc1,252.05343,[M+H]+,20.0,val,Cc1c(CC(=O)O)nnn1-c1cccc(Cl)c1 +447682,Cc1nn(-c2nc(C(=O)O)c(Cl)cc2)c(C)c1,252.05343,[M+H]+,20.0,val,Cc1cc(C)n(-c2ccc(Cl)c(C(=O)O)n2)n1 +447683,Cc1nn(-c2nc(C(=O)O)c(Cl)cc2)c(C)c1,252.05343,[M+H]+,20.0,val,Cc1cc(C)n(-c2ccc(Cl)c(C(=O)O)n2)n1 +447684,Cc1nn(-c2nc(C(=O)O)c(Cl)cc2)c(C)c1,252.05343,[M+H]+,30.0,val,Cc1cc(C)n(-c2ccc(Cl)c(C(=O)O)n2)n1 +447685,Cc1nn(-c2nc(C(=O)O)c(Cl)cc2)c(C)c1,252.05343,[M+H]+,60.0,val,Cc1cc(C)n(-c2ccc(Cl)c(C(=O)O)n2)n1 +447686,Cc1nn(-c2nc(C(=O)O)c(Cl)cc2)c(C)c1,252.05343,[M+H]+,15.0,val,Cc1cc(C)n(-c2ccc(Cl)c(C(=O)O)n2)n1 +447687,Cc1nn(-c2nc(C(=O)O)c(Cl)cc2)c(C)c1,252.05343,[M+H]+,20.0,val,Cc1cc(C)n(-c2ccc(Cl)c(C(=O)O)n2)n1 +447688,Cc1nn(-c2nc(C(=O)O)c(Cl)cc2)c(C)c1,252.05343,[M+H]+,60.0,val,Cc1cc(C)n(-c2ccc(Cl)c(C(=O)O)n2)n1 +447689,Cc1nn(-c2nc(C(=O)O)c(Cl)cc2)c(C)c1,252.05343,[M+H]+,20.0,val,Cc1cc(C)n(-c2ccc(Cl)c(C(=O)O)n2)n1 +447690,CC1=NC(C)C(=O)Nc2c1ccc(Br)c2,267.01275,[M+H]+,20.0,val,CC1=NC(C)C(=O)Nc2cc(Br)ccc21 +447691,CC1=NC(C)C(=O)Nc2c1ccc(Br)c2,267.01275,[M+H]+,20.0,val,CC1=NC(C)C(=O)Nc2cc(Br)ccc21 +447692,CC1=NC(C)C(=O)Nc2c1ccc(Br)c2,267.01275,[M+H]+,60.0,val,CC1=NC(C)C(=O)Nc2cc(Br)ccc21 +447693,CC1=NC(C)C(=O)Nc2c1ccc(Br)c2,267.01275,[M+H]+,20.0,val,CC1=NC(C)C(=O)Nc2cc(Br)ccc21 +447694,CC1=NC(C)C(=O)Nc2c1ccc(Br)c2,267.01275,[M+H]+,45.0,val,CC1=NC(C)C(=O)Nc2cc(Br)ccc21 +447695,CC(O)C(=O)N/N=C/c1cc2c(cc1Br)OCO2,312.98294,[M-H]-,20.0,val,CC(O)C(=O)N/N=C/c1cc2c(cc1Br)OCO2 +447696,CC(O)C(=O)N/N=C/c1cc2c(cc1Br)OCO2,312.98294,[M-H]-,20.0,val,CC(O)C(=O)N/N=C/c1cc2c(cc1Br)OCO2 +447697,CC(O)C(=O)N/N=C/c1cc2c(cc1Br)OCO2,312.98294,[M-H]-,60.0,val,CC(O)C(=O)N/N=C/c1cc2c(cc1Br)OCO2 +447698,CC(O)C(=O)N/N=C/c1cc2c(cc1Br)OCO2,312.98294,[M-H]-,30.0,val,CC(O)C(=O)N/N=C/c1cc2c(cc1Br)OCO2 +447699,CC(O)C(=O)N/N=C/c1cc2c(cc1Br)OCO2,312.98294,[M-H]-,20.0,val,CC(O)C(=O)N/N=C/c1cc2c(cc1Br)OCO2 +447700,CC(O)C(=O)N/N=C/c1cc2c(cc1Br)OCO2,312.98294,[M-H]-,30.0,val,CC(O)C(=O)N/N=C/c1cc2c(cc1Br)OCO2 +447701,CC(O)C(=O)N/N=C/c1cc2c(cc1Br)OCO2,312.98294,[M-H]-,20.0,val,CC(O)C(=O)N/N=C/c1cc2c(cc1Br)OCO2 +447702,CC(O)C(=O)N/N=C/c1cc2c(cc1Br)OCO2,312.98294,[M-H]-,60.0,val,CC(O)C(=O)N/N=C/c1cc2c(cc1Br)OCO2 +447703,CC(O)C(=O)N/N=C/c1cc2c(cc1Br)OCO2,314.9975,[M+H]+,30.0,val,CC(O)C(=O)N/N=C/c1cc2c(cc1Br)OCO2 +447704,CC(O)C(=O)N/N=C/c1cc2c(cc1Br)OCO2,314.9975,[M+H]+,30.0,val,CC(O)C(=O)N/N=C/c1cc2c(cc1Br)OCO2 +447705,CC(O)C(=O)N/N=C/c1cc2c(cc1Br)OCO2,314.9975,[M+H]+,60.0,val,CC(O)C(=O)N/N=C/c1cc2c(cc1Br)OCO2 +447706,CC(O)C(=O)N/N=C/c1cc2c(cc1Br)OCO2,314.9975,[M+H]+,20.0,val,CC(O)C(=O)N/N=C/c1cc2c(cc1Br)OCO2 +447707,CC(O)C(=O)N/N=C/c1cc2c(cc1Br)OCO2,314.9975,[M+H]+,30.0,val,CC(O)C(=O)N/N=C/c1cc2c(cc1Br)OCO2 +447708,Cc1nnc(N2CC(NC(=O)c3ccc(Br)o3)C2)s1,340.97133,[M-H]-,20.0,val,Cc1nnc(N2CC(NC(=O)c3ccc(Br)o3)C2)s1 +447709,Cc1nnc(N2CC(NC(=O)c3ccc(Br)o3)C2)s1,340.97133,[M-H]-,20.0,val,Cc1nnc(N2CC(NC(=O)c3ccc(Br)o3)C2)s1 +447710,Cc1nnc(N2CC(NC(=O)c3ccc(Br)o3)C2)s1,340.97133,[M-H]-,60.0,val,Cc1nnc(N2CC(NC(=O)c3ccc(Br)o3)C2)s1 +447711,Cc1nnc(N2CC(NC(=O)c3ccc(Br)o3)C2)s1,340.97133,[M-H]-,30.0,val,Cc1nnc(N2CC(NC(=O)c3ccc(Br)o3)C2)s1 +447712,Cc1nnc(N2CC(NC(=O)c3ccc(Br)o3)C2)s1,340.97133,[M-H]-,20.0,val,Cc1nnc(N2CC(NC(=O)c3ccc(Br)o3)C2)s1 +447713,Cc1nnc(N2CC(NC(=O)c3ccc(Br)o3)C2)s1,340.97133,[M-H]-,60.0,val,Cc1nnc(N2CC(NC(=O)c3ccc(Br)o3)C2)s1 +447714,Cc1nnc(N2CC(NC(=O)c3ccc(Br)o3)C2)s1,340.97133,[M-H]-,20.0,val,Cc1nnc(N2CC(NC(=O)c3ccc(Br)o3)C2)s1 +447715,Cc1nnc(N2CC(NC(=O)c3ccc(Br)o3)C2)s1,340.97133,[M-H]-,30.0,val,Cc1nnc(N2CC(NC(=O)c3ccc(Br)o3)C2)s1 +447716,Cc1nnc(N2CC(NC(=O)c3ccc(Br)o3)C2)s1,376.94801,[M+Cl]-,20.0,val,Cc1nnc(N2CC(NC(=O)c3ccc(Br)o3)C2)s1 +447717,Cc1nnc(N2CC(NC(=O)c3ccc(Br)o3)C2)s1,376.94801,[M+Cl]-,60.0,val,Cc1nnc(N2CC(NC(=O)c3ccc(Br)o3)C2)s1 +447718,Cc1nnc(N2CC(NC(=O)c3ccc(Br)o3)C2)s1,376.94801,[M+Cl]-,15.0,val,Cc1nnc(N2CC(NC(=O)c3ccc(Br)o3)C2)s1 +447719,Cc1nnc(N2CC(NC(=O)c3ccc(Br)o3)C2)s1,376.94801,[M+Cl]-,20.0,val,Cc1nnc(N2CC(NC(=O)c3ccc(Br)o3)C2)s1 +447720,Cc1nnc(N2CC(NC(=O)c3ccc(Br)o3)C2)s1,386.97681,[M+FA]-,20.0,val,Cc1nnc(N2CC(NC(=O)c3ccc(Br)o3)C2)s1 +447721,Cc1nnc(N2CC(NC(=O)c3ccc(Br)o3)C2)s1,386.97681,[M+FA]-,20.0,val,Cc1nnc(N2CC(NC(=O)c3ccc(Br)o3)C2)s1 +447722,Cc1nnc(N2CC(NC(=O)c3ccc(Br)o3)C2)s1,386.97681,[M+FA]-,60.0,val,Cc1nnc(N2CC(NC(=O)c3ccc(Br)o3)C2)s1 +447723,Cc1nnc(N2CC(NC(=O)c3ccc(Br)o3)C2)s1,386.97681,[M+FA]-,15.0,val,Cc1nnc(N2CC(NC(=O)c3ccc(Br)o3)C2)s1 +447724,Cc1nnc(N2CC(NC(=O)c3ccc(Br)o3)C2)s1,386.97681,[M+FA]-,20.0,val,Cc1nnc(N2CC(NC(=O)c3ccc(Br)o3)C2)s1 +447725,Cc1nnc(N2CC(NC(=O)c3ccc(Br)o3)C2)s1,342.98588,[M+H]+,20.0,val,Cc1nnc(N2CC(NC(=O)c3ccc(Br)o3)C2)s1 +447726,Cc1nnc(N2CC(NC(=O)c3ccc(Br)o3)C2)s1,342.98588,[M+H]+,20.0,val,Cc1nnc(N2CC(NC(=O)c3ccc(Br)o3)C2)s1 +447727,Cc1nnc(N2CC(NC(=O)c3ccc(Br)o3)C2)s1,342.98588,[M+H]+,60.0,val,Cc1nnc(N2CC(NC(=O)c3ccc(Br)o3)C2)s1 +447728,Cc1nnc(N2CC(NC(=O)c3ccc(Br)o3)C2)s1,342.98588,[M+H]+,15.0,val,Cc1nnc(N2CC(NC(=O)c3ccc(Br)o3)C2)s1 +447729,Cc1nnc(N2CC(NC(=O)c3ccc(Br)o3)C2)s1,342.98588,[M+H]+,20.0,val,Cc1nnc(N2CC(NC(=O)c3ccc(Br)o3)C2)s1 +447730,Cc1nnc(N2CC(NC(=O)c3ccc(Br)o3)C2)s1,342.98588,[M+H]+,45.0,val,Cc1nnc(N2CC(NC(=O)c3ccc(Br)o3)C2)s1 +447731,Cc1nnc(N2CC(NC(=O)c3ccc(Br)o3)C2)s1,342.98588,[M+H]+,60.0,val,Cc1nnc(N2CC(NC(=O)c3ccc(Br)o3)C2)s1 +447732,Cc1nnc(N2CC(NC(=O)c3ccc(Br)o3)C2)s1,342.98588,[M+H]+,20.0,val,Cc1nnc(N2CC(NC(=O)c3ccc(Br)o3)C2)s1 +447733,O=C(O)CC(CC(=O)O)c1ccccc1Br,284.97679,[M-H]-,20.0,val,O=C(O)CC(CC(=O)O)c1ccccc1Br +447734,O=C(O)CC(CC(=O)O)c1ccccc1Br,284.97679,[M-H]-,20.0,val,O=C(O)CC(CC(=O)O)c1ccccc1Br +447735,O=C(O)CC(CC(=O)O)c1ccccc1Br,284.97679,[M-H]-,60.0,val,O=C(O)CC(CC(=O)O)c1ccccc1Br +447736,O=C(O)CC(CC(=O)O)c1ccccc1Br,284.97679,[M-H]-,30.0,val,O=C(O)CC(CC(=O)O)c1ccccc1Br +447737,O=C(O)CC(CC(=O)O)c1ccccc1Br,284.97679,[M-H]-,20.0,val,O=C(O)CC(CC(=O)O)c1ccccc1Br +447738,O=C(O)CC(CC(=O)O)c1ccccc1Br,284.97679,[M-H]-,20.0,val,O=C(O)CC(CC(=O)O)c1ccccc1Br +447739,O=C(O)CC(CC(=O)O)c1ccccc1Br,284.97679,[M-H]-,30.0,val,O=C(O)CC(CC(=O)O)c1ccccc1Br +447740,O=C(O)CC(CC(=O)O)c1ccccc1Br,284.97679,[M-H]-,60.0,val,O=C(O)CC(CC(=O)O)c1ccccc1Br +447741,COc1cc(S(=O)(=O)Nc2nccs2)c(OC)cc1Cl,332.9776,[M-H]-,20.0,val,COc1cc(S(=O)(=O)Nc2nccs2)c(OC)cc1Cl +447742,COc1cc(S(=O)(=O)Nc2nccs2)c(OC)cc1Cl,332.9776,[M-H]-,20.0,val,COc1cc(S(=O)(=O)Nc2nccs2)c(OC)cc1Cl +447743,COc1cc(S(=O)(=O)Nc2nccs2)c(OC)cc1Cl,332.9776,[M-H]-,60.0,val,COc1cc(S(=O)(=O)Nc2nccs2)c(OC)cc1Cl +447744,COc1cc(S(=O)(=O)Nc2nccs2)c(OC)cc1Cl,332.9776,[M-H]-,30.0,val,COc1cc(S(=O)(=O)Nc2nccs2)c(OC)cc1Cl +447745,COc1cc(S(=O)(=O)Nc2nccs2)c(OC)cc1Cl,332.9776,[M-H]-,20.0,val,COc1cc(S(=O)(=O)Nc2nccs2)c(OC)cc1Cl +447746,COc1cc(S(=O)(=O)Nc2nccs2)c(OC)cc1Cl,332.9776,[M-H]-,20.0,val,COc1cc(S(=O)(=O)Nc2nccs2)c(OC)cc1Cl +447747,COc1cc(S(=O)(=O)Nc2nccs2)c(OC)cc1Cl,332.9776,[M-H]-,30.0,val,COc1cc(S(=O)(=O)Nc2nccs2)c(OC)cc1Cl +447748,COc1cc(S(=O)(=O)Nc2nccs2)c(OC)cc1Cl,332.9776,[M-H]-,60.0,val,COc1cc(S(=O)(=O)Nc2nccs2)c(OC)cc1Cl +447749,COc1cc(S(=O)(=O)Nc2nccs2)c(OC)cc1Cl,334.99215,[M+H]+,20.0,val,COc1cc(S(=O)(=O)Nc2nccs2)c(OC)cc1Cl +447750,COc1cc(S(=O)(=O)Nc2nccs2)c(OC)cc1Cl,334.99215,[M+H]+,20.0,val,COc1cc(S(=O)(=O)Nc2nccs2)c(OC)cc1Cl +447751,COc1cc(S(=O)(=O)Nc2nccs2)c(OC)cc1Cl,334.99215,[M+H]+,60.0,val,COc1cc(S(=O)(=O)Nc2nccs2)c(OC)cc1Cl +447752,COc1cc(S(=O)(=O)Nc2nccs2)c(OC)cc1Cl,334.99215,[M+H]+,30.0,val,COc1cc(S(=O)(=O)Nc2nccs2)c(OC)cc1Cl +447753,COc1cc(S(=O)(=O)Nc2nccs2)c(OC)cc1Cl,334.99215,[M+H]+,20.0,val,COc1cc(S(=O)(=O)Nc2nccs2)c(OC)cc1Cl +447754,O=C(c1cc(OCC(F)(F)F)ncc1)N1CC(O)C1,321.07038,[M+FA]-,20.0,val,O=C(c1ccnc(OCC(F)(F)F)c1)N1CC(O)C1 +447755,O=C(c1cc(OCC(F)(F)F)ncc1)N1CC(O)C1,321.07038,[M+FA]-,20.0,val,O=C(c1ccnc(OCC(F)(F)F)c1)N1CC(O)C1 +447756,O=C(c1cc(OCC(F)(F)F)ncc1)N1CC(O)C1,321.07038,[M+FA]-,60.0,val,O=C(c1ccnc(OCC(F)(F)F)c1)N1CC(O)C1 +447757,O=C(c1cc(OCC(F)(F)F)ncc1)N1CC(O)C1,321.07038,[M+FA]-,15.0,val,O=C(c1ccnc(OCC(F)(F)F)c1)N1CC(O)C1 +447758,O=C(c1cc(OCC(F)(F)F)ncc1)N1CC(O)C1,321.07038,[M+FA]-,20.0,val,O=C(c1ccnc(OCC(F)(F)F)c1)N1CC(O)C1 +447759,O=C(c1cc(OCC(F)(F)F)ncc1)N1CC(O)C1,277.07945,[M+H]+,20.0,val,O=C(c1ccnc(OCC(F)(F)F)c1)N1CC(O)C1 +447760,O=C(c1cc(OCC(F)(F)F)ncc1)N1CC(O)C1,277.07945,[M+H]+,20.0,val,O=C(c1ccnc(OCC(F)(F)F)c1)N1CC(O)C1 +447761,O=C(c1cc(OCC(F)(F)F)ncc1)N1CC(O)C1,277.07945,[M+H]+,60.0,val,O=C(c1ccnc(OCC(F)(F)F)c1)N1CC(O)C1 +447762,O=C(c1cc(OCC(F)(F)F)ncc1)N1CC(O)C1,277.07945,[M+H]+,20.0,val,O=C(c1ccnc(OCC(F)(F)F)c1)N1CC(O)C1 +447763,O=C(c1cc(OCC(F)(F)F)ncc1)N1CC(O)C1,277.07945,[M+H]+,45.0,val,O=C(c1ccnc(OCC(F)(F)F)c1)N1CC(O)C1 +447764,O=C(c1cc(OCC(F)(F)F)ncc1)N1CC(O)C1,277.07945,[M+H]+,60.0,val,O=C(c1ccnc(OCC(F)(F)F)c1)N1CC(O)C1 +447765,O=C(c1cc(OCC(F)(F)F)ncc1)N1CC(O)C1,277.07945,[M+H]+,20.0,val,O=C(c1ccnc(OCC(F)(F)F)c1)N1CC(O)C1 +447766,O=C(c1cc(OCC(F)(F)F)ncc1)N1CC(O)C1,277.07945,[M+H]+,45.0,val,O=C(c1ccnc(OCC(F)(F)F)c1)N1CC(O)C1 +447767,CC(C)C(=O)Nc1cc(C(F)(F)F)c([N+](=O)[O-])cc1,275.0649,[M-H]-,20.0,val,CC(C)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 +447768,CC(C)C(=O)Nc1cc(C(F)(F)F)c([N+](=O)[O-])cc1,275.0649,[M-H]-,20.0,val,CC(C)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 +447769,CC(C)C(=O)Nc1cc(C(F)(F)F)c([N+](=O)[O-])cc1,275.0649,[M-H]-,60.0,val,CC(C)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 +447770,CC(C)C(=O)Nc1cc(C(F)(F)F)c([N+](=O)[O-])cc1,275.0649,[M-H]-,20.0,val,CC(C)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 +447771,CC(C)C(=O)Nc1cc(C(F)(F)F)c([N+](=O)[O-])cc1,275.0649,[M-H]-,45.0,val,CC(C)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 +447772,CC(C)C(=O)Nc1cc(C(F)(F)F)c([N+](=O)[O-])cc1,275.0649,[M-H]-,60.0,val,CC(C)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 +447773,CC(C)C(=O)Nc1cc(C(F)(F)F)c([N+](=O)[O-])cc1,275.0649,[M-H]-,20.0,val,CC(C)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 +447774,CC(C)C(=O)Nc1cc(C(F)(F)F)c([N+](=O)[O-])cc1,275.0649,[M-H]-,45.0,val,CC(C)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 +447775,CC(C)C(=O)Nc1cc(C(F)(F)F)c([N+](=O)[O-])cc1,311.04158,[M+Cl]-,20.0,val,CC(C)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 +447776,CC(C)C(=O)Nc1cc(C(F)(F)F)c([N+](=O)[O-])cc1,311.04158,[M+Cl]-,20.0,val,CC(C)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 +447777,CC(C)C(=O)Nc1cc(C(F)(F)F)c([N+](=O)[O-])cc1,311.04158,[M+Cl]-,60.0,val,CC(C)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 +447778,CC(C)C(=O)Nc1cc(C(F)(F)F)c([N+](=O)[O-])cc1,311.04158,[M+Cl]-,15.0,val,CC(C)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 +447779,CC(C)C(=O)Nc1cc(C(F)(F)F)c([N+](=O)[O-])cc1,311.04158,[M+Cl]-,20.0,val,CC(C)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 +447780,CC(C)C(=O)Nc1cc(C(F)(F)F)c([N+](=O)[O-])cc1,275.0649,[M-H]-,20.0,val,CC(C)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 +447781,CC(C)C(=O)Nc1cc(C(F)(F)F)c([N+](=O)[O-])cc1,275.0649,[M-H]-,20.0,val,CC(C)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 +447782,CC(C)C(=O)Nc1cc(C(F)(F)F)c([N+](=O)[O-])cc1,275.0649,[M-H]-,60.0,val,CC(C)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 +447783,CC(C)C(=O)Nc1cc(C(F)(F)F)c([N+](=O)[O-])cc1,275.0649,[M-H]-,20.0,val,CC(C)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 +447784,CC(C)C(=O)Nc1cc(C(F)(F)F)c([N+](=O)[O-])cc1,275.0649,[M-H]-,45.0,val,CC(C)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 +447785,CC(C)C(=O)Nc1cc(C(F)(F)F)c([N+](=O)[O-])cc1,275.0649,[M-H]-,60.0,val,CC(C)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 +447786,CC(C)C(=O)Nc1cc(C(F)(F)F)c([N+](=O)[O-])cc1,275.0649,[M-H]-,20.0,val,CC(C)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 +447787,CC(C)C(=O)Nc1cc(C(F)(F)F)c([N+](=O)[O-])cc1,275.0649,[M-H]-,45.0,val,CC(C)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 +447788,CC(C)C(=O)Nc1cc(C(F)(F)F)c([N+](=O)[O-])cc1,311.04158,[M+Cl]-,20.0,val,CC(C)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 +447789,CC(C)C(=O)Nc1cc(C(F)(F)F)c([N+](=O)[O-])cc1,311.04158,[M+Cl]-,20.0,val,CC(C)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 +447790,CC(C)C(=O)Nc1cc(C(F)(F)F)c([N+](=O)[O-])cc1,311.04158,[M+Cl]-,60.0,val,CC(C)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 +447791,CC(C)C(=O)Nc1cc(C(F)(F)F)c([N+](=O)[O-])cc1,311.04158,[M+Cl]-,15.0,val,CC(C)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 +447792,CC(C)C(=O)Nc1cc(C(F)(F)F)c([N+](=O)[O-])cc1,311.04158,[M+Cl]-,20.0,val,CC(C)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 +447793,CC(C)C(=O)Nc1cc(C(F)(F)F)c([N+](=O)[O-])cc1,311.04158,[M+Cl]-,45.0,val,CC(C)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 +447794,CC(C)C(=O)Nc1cc(C(F)(F)F)c([N+](=O)[O-])cc1,311.04158,[M+Cl]-,60.0,val,CC(C)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 +447795,CC(C)C(=O)Nc1cc(C(F)(F)F)c([N+](=O)[O-])cc1,311.04158,[M+Cl]-,20.0,val,CC(C)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 +447796,CC(C)(O)C(=O)Nc1cc(C(F)(F)F)c([N+](=O)[O-])cc1,291.05982,[M-H]-,20.0,val,CC(C)(O)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 +447797,CC(C)(O)C(=O)Nc1cc(C(F)(F)F)c([N+](=O)[O-])cc1,291.05982,[M-H]-,20.0,val,CC(C)(O)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 +447798,CC(C)(O)C(=O)Nc1cc(C(F)(F)F)c([N+](=O)[O-])cc1,291.05982,[M-H]-,60.0,val,CC(C)(O)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 +447799,CC(C)(O)C(=O)Nc1cc(C(F)(F)F)c([N+](=O)[O-])cc1,291.05982,[M-H]-,30.0,val,CC(C)(O)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 +447800,CC(C)(O)C(=O)Nc1cc(C(F)(F)F)c([N+](=O)[O-])cc1,291.05982,[M-H]-,20.0,val,CC(C)(O)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 +447801,CC(C)(O)C(=O)Nc1cc(C(F)(F)F)c([N+](=O)[O-])cc1,291.05982,[M-H]-,60.0,val,CC(C)(O)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 +447802,CC(C)(O)C(=O)Nc1cc(C(F)(F)F)c([N+](=O)[O-])cc1,291.05982,[M-H]-,30.0,val,CC(C)(O)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 +447803,CC(C)(O)C(=O)Nc1cc(C(F)(F)F)c([N+](=O)[O-])cc1,291.05982,[M-H]-,20.0,val,CC(C)(O)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 +447804,CC(C)(O)C(=O)Nc1cc(C(F)(F)F)c([N+](=O)[O-])cc1,327.03649,[M+Cl]-,20.0,val,CC(C)(O)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 +447805,CC(C)(O)C(=O)Nc1cc(C(F)(F)F)c([N+](=O)[O-])cc1,327.03649,[M+Cl]-,20.0,val,CC(C)(O)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 +447806,CC(C)(O)C(=O)Nc1cc(C(F)(F)F)c([N+](=O)[O-])cc1,327.03649,[M+Cl]-,60.0,val,CC(C)(O)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 +447807,CC(C)(O)C(=O)Nc1cc(C(F)(F)F)c([N+](=O)[O-])cc1,327.03649,[M+Cl]-,15.0,val,CC(C)(O)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 +447808,CC(C)(O)C(=O)Nc1cc(C(F)(F)F)c([N+](=O)[O-])cc1,327.03649,[M+Cl]-,20.0,val,CC(C)(O)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 +447809,CC(C)(O)C(=O)Nc1cc(C(F)(F)F)c([N+](=O)[O-])cc1,327.03649,[M+Cl]-,60.0,val,CC(C)(O)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 +447810,CC(C)(O)C(=O)Nc1cc(C(F)(F)F)c([N+](=O)[O-])cc1,327.03649,[M+Cl]-,15.0,val,CC(C)(O)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 +447811,CC(C)(O)C(=O)Nc1cc(C(F)(F)F)c([N+](=O)[O-])cc1,327.03649,[M+Cl]-,20.0,val,CC(C)(O)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 +447812,Cc1nnc(N2CC(Nc3nccc(C(F)(F)F)n3)C2)s1,317.07908,[M+H]+,20.0,val,Cc1nnc(N2CC(Nc3nccc(C(F)(F)F)n3)C2)s1 +447813,Cc1nnc(N2CC(Nc3nccc(C(F)(F)F)n3)C2)s1,317.07908,[M+H]+,20.0,val,Cc1nnc(N2CC(Nc3nccc(C(F)(F)F)n3)C2)s1 +447814,Cc1nnc(N2CC(Nc3nccc(C(F)(F)F)n3)C2)s1,317.07908,[M+H]+,60.0,val,Cc1nnc(N2CC(Nc3nccc(C(F)(F)F)n3)C2)s1 +447815,Cc1nnc(N2CC(Nc3nccc(C(F)(F)F)n3)C2)s1,317.07908,[M+H]+,30.0,val,Cc1nnc(N2CC(Nc3nccc(C(F)(F)F)n3)C2)s1 +447816,Cc1nnc(N2CC(Nc3nccc(C(F)(F)F)n3)C2)s1,317.07908,[M+H]+,20.0,val,Cc1nnc(N2CC(Nc3nccc(C(F)(F)F)n3)C2)s1 +447817,Cc1cc2c(cc1)nc(C)cc2,158.09642,[M+H]+,20.0,val,Cc1ccc2nc(C)ccc2c1 +447818,Cc1cc2c(cc1)nc(C)cc2,158.09642,[M+H]+,20.0,val,Cc1ccc2nc(C)ccc2c1 +447819,Cc1cc2c(cc1)nc(C)cc2,158.09642,[M+H]+,60.0,val,Cc1ccc2nc(C)ccc2c1 +447820,Cc1cc2c(cc1)nc(C)cc2,158.09642,[M+H]+,20.0,val,Cc1ccc2nc(C)ccc2c1 +447821,Cc1cc2c(cc1)nc(C)cc2,158.09642,[M+H]+,75.0,val,Cc1ccc2nc(C)ccc2c1 +447822,Cc1cc2c(cc1)nc(C)cc2,158.09642,[M+H]+,60.0,val,Cc1ccc2nc(C)ccc2c1 +447823,Cc1cc2c(cc1)nc(C)cc2,158.09642,[M+H]+,20.0,val,Cc1ccc2nc(C)ccc2c1 +447824,Cc1c2ccn(CC(=O)O)c2ccc1,188.0717,[M-H]-,20.0,val,Cc1cccc2c1ccn2CC(=O)O +447825,Cc1c2ccn(CC(=O)O)c2ccc1,188.0717,[M-H]-,20.0,val,Cc1cccc2c1ccn2CC(=O)O +447826,Cc1c2ccn(CC(=O)O)c2ccc1,188.0717,[M-H]-,60.0,val,Cc1cccc2c1ccn2CC(=O)O +447827,Cc1c2ccn(CC(=O)O)c2ccc1,188.0717,[M-H]-,15.0,val,Cc1cccc2c1ccn2CC(=O)O +447828,Cc1c2ccn(CC(=O)O)c2ccc1,188.0717,[M-H]-,20.0,val,Cc1cccc2c1ccn2CC(=O)O +447829,Cc1cc2c(cc1)[nH]c(C(=O)O)c2C,188.0717,[M-H]-,20.0,val,Cc1ccc2[nH]c(C(=O)O)c(C)c2c1 +447830,Cc1cc2c(cc1)[nH]c(C(=O)O)c2C,188.0717,[M-H]-,20.0,val,Cc1ccc2[nH]c(C(=O)O)c(C)c2c1 +447831,Cc1cc2c(cc1)[nH]c(C(=O)O)c2C,188.0717,[M-H]-,60.0,val,Cc1ccc2[nH]c(C(=O)O)c(C)c2c1 +447832,Cc1cc2c(cc1)[nH]c(C(=O)O)c2C,188.0717,[M-H]-,30.0,val,Cc1ccc2[nH]c(C(=O)O)c(C)c2c1 +447833,Cc1cc2c(cc1)[nH]c(C(=O)O)c2C,188.0717,[M-H]-,20.0,val,Cc1ccc2[nH]c(C(=O)O)c(C)c2c1 +447834,O=C(O)CCn1ccc2ccccc21,188.0717,[M-H]-,20.0,val,O=C(O)CCn1ccc2ccccc21 +447835,O=C(O)CCn1ccc2ccccc21,188.0717,[M-H]-,20.0,val,O=C(O)CCn1ccc2ccccc21 +447836,O=C(O)CCn1ccc2ccccc21,188.0717,[M-H]-,60.0,val,O=C(O)CCn1ccc2ccccc21 +447837,O=C(O)CCn1ccc2ccccc21,188.0717,[M-H]-,15.0,val,O=C(O)CCn1ccc2ccccc21 +447838,O=C(O)CCn1ccc2ccccc21,188.0717,[M-H]-,20.0,val,O=C(O)CCn1ccc2ccccc21 +447839,Cc1cc2ccccc2n1CC(=O)O,188.0717,[M-H]-,20.0,val,Cc1cc2ccccc2n1CC(=O)O +447840,Cc1cc2ccccc2n1CC(=O)O,188.0717,[M-H]-,20.0,val,Cc1cc2ccccc2n1CC(=O)O +447841,Cc1cc2ccccc2n1CC(=O)O,188.0717,[M-H]-,60.0,val,Cc1cc2ccccc2n1CC(=O)O +447842,Cc1cc2ccccc2n1CC(=O)O,188.0717,[M-H]-,15.0,val,Cc1cc2ccccc2n1CC(=O)O +447843,Cc1cc2ccccc2n1CC(=O)O,188.0717,[M-H]-,20.0,val,Cc1cc2ccccc2n1CC(=O)O +447844,Cc1cc2ccccc2n1CC(=O)O,190.08625,[M+H]+,20.0,val,Cc1cc2ccccc2n1CC(=O)O +447845,Cc1cc2ccccc2n1CC(=O)O,190.08625,[M+H]+,20.0,val,Cc1cc2ccccc2n1CC(=O)O +447846,Cc1cc2ccccc2n1CC(=O)O,190.08625,[M+H]+,60.0,val,Cc1cc2ccccc2n1CC(=O)O +447847,Cc1cc2ccccc2n1CC(=O)O,190.08625,[M+H]+,30.0,val,Cc1cc2ccccc2n1CC(=O)O +447848,Cc1cc2ccccc2n1CC(=O)O,190.08625,[M+H]+,20.0,val,Cc1cc2ccccc2n1CC(=O)O +447849,Cc1cc2ccccc2n1CC(=O)O,190.08625,[M+H]+,60.0,val,Cc1cc2ccccc2n1CC(=O)O +447850,Cc1cc2ccccc2n1CC(=O)O,190.08625,[M+H]+,30.0,val,Cc1cc2ccccc2n1CC(=O)O +447851,Cc1cc2ccccc2n1CC(=O)O,190.08625,[M+H]+,20.0,val,Cc1cc2ccccc2n1CC(=O)O +447852,O=C(O)c1ccc(N2CC=CC2)cc1,190.08625,[M+H]+,20.0,val,O=C(O)c1ccc(N2CC=CC2)cc1 +447853,O=C(O)c1ccc(N2CC=CC2)cc1,190.08625,[M+H]+,20.0,val,O=C(O)c1ccc(N2CC=CC2)cc1 +447854,O=C(O)c1ccc(N2CC=CC2)cc1,190.08625,[M+H]+,60.0,val,O=C(O)c1ccc(N2CC=CC2)cc1 +447855,O=C(O)c1ccc(N2CC=CC2)cc1,190.08625,[M+H]+,30.0,val,O=C(O)c1ccc(N2CC=CC2)cc1 +447856,O=C(O)c1ccc(N2CC=CC2)cc1,190.08625,[M+H]+,20.0,val,O=C(O)c1ccc(N2CC=CC2)cc1 +447857,O=C(O)CCn1ccc2ccccc21,190.08625,[M+H]+,20.0,val,O=C(O)CCn1ccc2ccccc21 +447858,O=C(O)CCn1ccc2ccccc21,190.08625,[M+H]+,20.0,val,O=C(O)CCn1ccc2ccccc21 +447859,O=C(O)CCn1ccc2ccccc21,190.08625,[M+H]+,60.0,val,O=C(O)CCn1ccc2ccccc21 +447860,O=C(O)CCn1ccc2ccccc21,190.08625,[M+H]+,30.0,val,O=C(O)CCn1ccc2ccccc21 +447861,O=C(O)CCn1ccc2ccccc21,190.08625,[M+H]+,20.0,val,O=C(O)CCn1ccc2ccccc21 +447862,C#Cc1ccc(C[C@H](N)C(=O)O)cc1,190.08625,[M+H]+,30.0,val,C#Cc1ccc(C[C@H](N)C(=O)O)cc1 +447863,C#Cc1ccc(C[C@H](N)C(=O)O)cc1,190.08625,[M+H]+,30.0,val,C#Cc1ccc(C[C@H](N)C(=O)O)cc1 +447864,C#Cc1ccc(C[C@H](N)C(=O)O)cc1,190.08625,[M+H]+,20.0,val,C#Cc1ccc(C[C@H](N)C(=O)O)cc1 +447865,C#Cc1ccc(C[C@H](N)C(=O)O)cc1,190.08625,[M+H]+,60.0,val,C#Cc1ccc(C[C@H](N)C(=O)O)cc1 +447866,C#Cc1ccc(C[C@H](N)C(=O)O)cc1,190.08625,[M+H]+,30.0,val,C#Cc1ccc(C[C@H](N)C(=O)O)cc1 +447867,C#Cc1ccc(C[C@H](N)C(=O)O)cc1,190.08625,[M+H]+,20.0,val,C#Cc1ccc(C[C@H](N)C(=O)O)cc1 +447868,C#Cc1ccc(C[C@H](N)C(=O)O)cc1,190.08625,[M+H]+,20.0,val,C#Cc1ccc(C[C@H](N)C(=O)O)cc1 +447869,C#Cc1ccc(C[C@H](N)C(=O)O)cc1,190.08625,[M+H]+,60.0,val,C#Cc1ccc(C[C@H](N)C(=O)O)cc1 +447870,C#Cc1ccc(C[C@H](N)C(=O)O)cc1,190.08625,[M+H]+,15.0,val,C#Cc1ccc(C[C@H](N)C(=O)O)cc1 +447871,C#Cc1ccc(C[C@H](N)C(=O)O)cc1,190.08625,[M+H]+,20.0,val,C#Cc1ccc(C[C@H](N)C(=O)O)cc1 +447872,CN(CCC(=O)O)C(=O)c1c(Cl)ccc(O)c1,256.03821,[M-H]-,20.0,val,CN(CCC(=O)O)C(=O)c1cc(O)ccc1Cl +447873,CN(CCC(=O)O)C(=O)c1c(Cl)ccc(O)c1,256.03821,[M-H]-,20.0,val,CN(CCC(=O)O)C(=O)c1cc(O)ccc1Cl +447874,CN(CCC(=O)O)C(=O)c1c(Cl)ccc(O)c1,256.03821,[M-H]-,60.0,val,CN(CCC(=O)O)C(=O)c1cc(O)ccc1Cl +447875,CN(CCC(=O)O)C(=O)c1c(Cl)ccc(O)c1,256.03821,[M-H]-,30.0,val,CN(CCC(=O)O)C(=O)c1cc(O)ccc1Cl +447876,CN(CCC(=O)O)C(=O)c1c(Cl)ccc(O)c1,256.03821,[M-H]-,20.0,val,CN(CCC(=O)O)C(=O)c1cc(O)ccc1Cl +447877,COC(C)C(=O)Nc1cc(C(=O)O)c(Cl)cc1,256.03821,[M-H]-,20.0,val,COC(C)C(=O)Nc1ccc(Cl)c(C(=O)O)c1 +447878,COC(C)C(=O)Nc1cc(C(=O)O)c(Cl)cc1,256.03821,[M-H]-,20.0,val,COC(C)C(=O)Nc1ccc(Cl)c(C(=O)O)c1 +447879,COC(C)C(=O)Nc1cc(C(=O)O)c(Cl)cc1,256.03821,[M-H]-,60.0,val,COC(C)C(=O)Nc1ccc(Cl)c(C(=O)O)c1 +447880,COC(C)C(=O)Nc1cc(C(=O)O)c(Cl)cc1,256.03821,[M-H]-,15.0,val,COC(C)C(=O)Nc1ccc(Cl)c(C(=O)O)c1 +447881,COC(C)C(=O)Nc1cc(C(=O)O)c(Cl)cc1,256.03821,[M-H]-,20.0,val,COC(C)C(=O)Nc1ccc(Cl)c(C(=O)O)c1 +447882,CN(CCC(=O)O)C(=O)c1c(Cl)ccc(O)c1,258.05276,[M+H]+,20.0,val,CN(CCC(=O)O)C(=O)c1cc(O)ccc1Cl +447883,CN(CCC(=O)O)C(=O)c1c(Cl)ccc(O)c1,258.05276,[M+H]+,20.0,val,CN(CCC(=O)O)C(=O)c1cc(O)ccc1Cl +447884,CN(CCC(=O)O)C(=O)c1c(Cl)ccc(O)c1,258.05276,[M+H]+,60.0,val,CN(CCC(=O)O)C(=O)c1cc(O)ccc1Cl +447885,CN(CCC(=O)O)C(=O)c1c(Cl)ccc(O)c1,258.05276,[M+H]+,15.0,val,CN(CCC(=O)O)C(=O)c1cc(O)ccc1Cl +447886,CN(CCC(=O)O)C(=O)c1c(Cl)ccc(O)c1,258.05276,[M+H]+,20.0,val,CN(CCC(=O)O)C(=O)c1cc(O)ccc1Cl +447887,FC(F)(F)COc1nc(N2CCOCC2)nc(OCC(F)(F)F)n1,363.08864,[M+H]+,20.0,val,FC(F)(F)COc1nc(OCC(F)(F)F)nc(N2CCOCC2)n1 +447888,FC(F)(F)COc1nc(N2CCOCC2)nc(OCC(F)(F)F)n1,363.08864,[M+H]+,20.0,val,FC(F)(F)COc1nc(OCC(F)(F)F)nc(N2CCOCC2)n1 +447889,FC(F)(F)COc1nc(N2CCOCC2)nc(OCC(F)(F)F)n1,363.08864,[M+H]+,60.0,val,FC(F)(F)COc1nc(OCC(F)(F)F)nc(N2CCOCC2)n1 +447890,FC(F)(F)COc1nc(N2CCOCC2)nc(OCC(F)(F)F)n1,363.08864,[M+H]+,20.0,val,FC(F)(F)COc1nc(OCC(F)(F)F)nc(N2CCOCC2)n1 +447891,FC(F)(F)COc1nc(N2CCOCC2)nc(OCC(F)(F)F)n1,363.08864,[M+H]+,60.0,val,FC(F)(F)COc1nc(OCC(F)(F)F)nc(N2CCOCC2)n1 +447892,FC(F)(F)COc1nc(N2CCOCC2)nc(OCC(F)(F)F)n1,363.08864,[M+H]+,20.0,val,FC(F)(F)COc1nc(OCC(F)(F)F)nc(N2CCOCC2)n1 +447893,O=C(O)c1cn(C2CCN(c3nccnc3)C2)nn1,259.0949,[M-H]-,20.0,val,O=C(O)c1cn(C2CCN(c3cnccn3)C2)nn1 +447894,O=C(O)c1cn(C2CCN(c3nccnc3)C2)nn1,259.0949,[M-H]-,20.0,val,O=C(O)c1cn(C2CCN(c3cnccn3)C2)nn1 +447895,O=C(O)c1cn(C2CCN(c3nccnc3)C2)nn1,259.0949,[M-H]-,60.0,val,O=C(O)c1cn(C2CCN(c3cnccn3)C2)nn1 +447896,O=C(O)c1cn(C2CCN(c3nccnc3)C2)nn1,259.0949,[M-H]-,15.0,val,O=C(O)c1cn(C2CCN(c3cnccn3)C2)nn1 +447897,O=C(O)c1cn(C2CCN(c3nccnc3)C2)nn1,259.0949,[M-H]-,20.0,val,O=C(O)c1cn(C2CCN(c3cnccn3)C2)nn1 +447898,O=C(O)c1cn(C2CCN(c3nccnc3)C2)nn1,305.10038,[M+FA]-,15.0,val,O=C(O)c1cn(C2CCN(c3cnccn3)C2)nn1 +447899,O=C(O)c1cn(C2CCN(c3nccnc3)C2)nn1,305.10038,[M+FA]-,15.0,val,O=C(O)c1cn(C2CCN(c3cnccn3)C2)nn1 +447900,O=C(O)c1cn(C2CCN(c3nccnc3)C2)nn1,305.10038,[M+FA]-,20.0,val,O=C(O)c1cn(C2CCN(c3cnccn3)C2)nn1 +447901,O=C(O)c1cn(C2CCN(c3nccnc3)C2)nn1,305.10038,[M+FA]-,15.0,val,O=C(O)c1cn(C2CCN(c3cnccn3)C2)nn1 +447902,COc1cc2c(C(=O)OC(C)C2O)c(O)c1,223.0612,[M-H]-,20.0,val,COc1cc(O)c2c(c1)C(O)C(C)OC2=O +447903,COc1cc2c(C(=O)OC(C)C2O)c(O)c1,223.0612,[M-H]-,20.0,val,COc1cc(O)c2c(c1)C(O)C(C)OC2=O +447904,COc1cc2c(C(=O)OC(C)C2O)c(O)c1,223.0612,[M-H]-,60.0,val,COc1cc(O)c2c(c1)C(O)C(C)OC2=O +447905,COc1cc2c(C(=O)OC(C)C2O)c(O)c1,223.0612,[M-H]-,30.0,val,COc1cc(O)c2c(c1)C(O)C(C)OC2=O +447906,COc1cc2c(C(=O)OC(C)C2O)c(O)c1,223.0612,[M-H]-,20.0,val,COc1cc(O)c2c(c1)C(O)C(C)OC2=O +447907,COc1cc2c(C(=O)OC(C)C2O)c(O)c1,269.06668,[M+FA]-,20.0,val,COc1cc(O)c2c(c1)C(O)C(C)OC2=O +447908,COc1cc2c(C(=O)OC(C)C2O)c(O)c1,269.06668,[M+FA]-,20.0,val,COc1cc(O)c2c(c1)C(O)C(C)OC2=O +447909,COc1cc2c(C(=O)OC(C)C2O)c(O)c1,269.06668,[M+FA]-,60.0,val,COc1cc(O)c2c(c1)C(O)C(C)OC2=O +447910,COc1cc2c(C(=O)OC(C)C2O)c(O)c1,269.06668,[M+FA]-,30.0,val,COc1cc(O)c2c(c1)C(O)C(C)OC2=O +447911,COc1cc2c(C(=O)OC(C)C2O)c(O)c1,269.06668,[M+FA]-,20.0,val,COc1cc(O)c2c(c1)C(O)C(C)OC2=O +447912,COc1cc2c(C(=O)OC(C)C2O)c(O)c1,269.06668,[M+FA]-,20.0,val,COc1cc(O)c2c(c1)C(O)C(C)OC2=O +447913,COc1cc2c(C(=O)OC(C)C2O)c(O)c1,269.06668,[M+FA]-,20.0,val,COc1cc(O)c2c(c1)C(O)C(C)OC2=O +447914,COc1cc2c(C(=O)OC(C)C2O)c(O)c1,269.06668,[M+FA]-,60.0,val,COc1cc(O)c2c(c1)C(O)C(C)OC2=O +447915,COc1cc2c(C(=O)OC(C)C2O)c(O)c1,269.06668,[M+FA]-,15.0,val,COc1cc(O)c2c(c1)C(O)C(C)OC2=O +447916,COc1cc2c(C(=O)OC(C)C2O)c(O)c1,269.06668,[M+FA]-,20.0,val,COc1cc(O)c2c(c1)C(O)C(C)OC2=O +447917,CN(CCC(=O)O)S(=O)(=O)c1cc(Cl)cc(C(N)=O)c1,319.01609,[M-H]-,30.0,val,CN(CCC(=O)O)S(=O)(=O)c1cc(Cl)cc(C(N)=O)c1 +447918,CN(CCC(=O)O)S(=O)(=O)c1cc(Cl)cc(C(N)=O)c1,319.01609,[M-H]-,30.0,val,CN(CCC(=O)O)S(=O)(=O)c1cc(Cl)cc(C(N)=O)c1 +447919,CN(CCC(=O)O)S(=O)(=O)c1cc(Cl)cc(C(N)=O)c1,319.01609,[M-H]-,20.0,val,CN(CCC(=O)O)S(=O)(=O)c1cc(Cl)cc(C(N)=O)c1 +447920,CN(CCC(=O)O)S(=O)(=O)c1cc(Cl)cc(C(N)=O)c1,319.01609,[M-H]-,60.0,val,CN(CCC(=O)O)S(=O)(=O)c1cc(Cl)cc(C(N)=O)c1 +447921,CN(CCC(=O)O)S(=O)(=O)c1cc(Cl)cc(C(N)=O)c1,319.01609,[M-H]-,30.0,val,CN(CCC(=O)O)S(=O)(=O)c1cc(Cl)cc(C(N)=O)c1 +447922,FC(F)(F)Oc1ccc(N2CCNCC2)cc1,247.10527,[M+H]+,20.0,val,FC(F)(F)Oc1ccc(N2CCNCC2)cc1 +447923,FC(F)(F)Oc1ccc(N2CCNCC2)cc1,247.10527,[M+H]+,20.0,val,FC(F)(F)Oc1ccc(N2CCNCC2)cc1 +447924,FC(F)(F)Oc1ccc(N2CCNCC2)cc1,247.10527,[M+H]+,45.0,val,FC(F)(F)Oc1ccc(N2CCNCC2)cc1 +447925,FC(F)(F)Oc1ccc(N2CCNCC2)cc1,247.10527,[M+H]+,60.0,val,FC(F)(F)Oc1ccc(N2CCNCC2)cc1 +447926,FC(F)(F)Oc1ccc(N2CCNCC2)cc1,247.10527,[M+H]+,20.0,val,FC(F)(F)Oc1ccc(N2CCNCC2)cc1 +447927,CCC(C(=O)O)n1nc(C(F)(F)F)c2c1CCC2,261.08564,[M-H]-,20.0,val,CCC(C(=O)O)n1nc(C(F)(F)F)c2c1CCC2 +447928,CCC(C(=O)O)n1nc(C(F)(F)F)c2c1CCC2,261.08564,[M-H]-,20.0,val,CCC(C(=O)O)n1nc(C(F)(F)F)c2c1CCC2 +447929,CCC(C(=O)O)n1nc(C(F)(F)F)c2c1CCC2,261.08564,[M-H]-,60.0,val,CCC(C(=O)O)n1nc(C(F)(F)F)c2c1CCC2 +447930,CCC(C(=O)O)n1nc(C(F)(F)F)c2c1CCC2,261.08564,[M-H]-,30.0,val,CCC(C(=O)O)n1nc(C(F)(F)F)c2c1CCC2 +447931,CCC(C(=O)O)n1nc(C(F)(F)F)c2c1CCC2,261.08564,[M-H]-,20.0,val,CCC(C(=O)O)n1nc(C(F)(F)F)c2c1CCC2 +447932,CCC(C(=O)O)n1nc(C(F)(F)F)c2c1CCC2,261.08564,[M-H]-,60.0,val,CCC(C(=O)O)n1nc(C(F)(F)F)c2c1CCC2 +447933,CCC(C(=O)O)n1nc(C(F)(F)F)c2c1CCC2,261.08564,[M-H]-,30.0,val,CCC(C(=O)O)n1nc(C(F)(F)F)c2c1CCC2 +447934,CCC(C(=O)O)n1nc(C(F)(F)F)c2c1CCC2,261.08564,[M-H]-,20.0,val,CCC(C(=O)O)n1nc(C(F)(F)F)c2c1CCC2 +447935,CCC(C(=O)O)n1nc(C(F)(F)F)c2c1CCC2,263.10019,[M+H]+,20.0,val,CCC(C(=O)O)n1nc(C(F)(F)F)c2c1CCC2 +447936,CCC(C(=O)O)n1nc(C(F)(F)F)c2c1CCC2,263.10019,[M+H]+,20.0,val,CCC(C(=O)O)n1nc(C(F)(F)F)c2c1CCC2 +447937,CCC(C(=O)O)n1nc(C(F)(F)F)c2c1CCC2,263.10019,[M+H]+,60.0,val,CCC(C(=O)O)n1nc(C(F)(F)F)c2c1CCC2 +447938,CCC(C(=O)O)n1nc(C(F)(F)F)c2c1CCC2,263.10019,[M+H]+,30.0,val,CCC(C(=O)O)n1nc(C(F)(F)F)c2c1CCC2 +447939,CCC(C(=O)O)n1nc(C(F)(F)F)c2c1CCC2,263.10019,[M+H]+,20.0,val,CCC(C(=O)O)n1nc(C(F)(F)F)c2c1CCC2 +447940,CCC(C(=O)O)n1nc(C(F)(F)F)c2c1CCC2,263.10019,[M+H]+,60.0,val,CCC(C(=O)O)n1nc(C(F)(F)F)c2c1CCC2 +447941,CCC(C(=O)O)n1nc(C(F)(F)F)c2c1CCC2,263.10019,[M+H]+,30.0,val,CCC(C(=O)O)n1nc(C(F)(F)F)c2c1CCC2 +447942,CCC(C(=O)O)n1nc(C(F)(F)F)c2c1CCC2,263.10019,[M+H]+,20.0,val,CCC(C(=O)O)n1nc(C(F)(F)F)c2c1CCC2 +447943,Nc1c2c(I)cn([C@H]3C[C@H](O)[C@@H](CO)O3)c2ncn1,374.99596,[M-H]-,30.0,val,Nc1ncnc2c1c(I)cn2[C@H]1C[C@H](O)[C@@H](CO)O1 +447944,Nc1c2c(I)cn([C@H]3C[C@H](O)[C@@H](CO)O3)c2ncn1,374.99596,[M-H]-,30.0,val,Nc1ncnc2c1c(I)cn2[C@H]1C[C@H](O)[C@@H](CO)O1 +447945,Nc1c2c(I)cn([C@H]3C[C@H](O)[C@@H](CO)O3)c2ncn1,374.99596,[M-H]-,20.0,val,Nc1ncnc2c1c(I)cn2[C@H]1C[C@H](O)[C@@H](CO)O1 +447946,Nc1c2c(I)cn([C@H]3C[C@H](O)[C@@H](CO)O3)c2ncn1,374.99596,[M-H]-,60.0,val,Nc1ncnc2c1c(I)cn2[C@H]1C[C@H](O)[C@@H](CO)O1 +447947,Nc1c2c(I)cn([C@H]3C[C@H](O)[C@@H](CO)O3)c2ncn1,374.99596,[M-H]-,30.0,val,Nc1ncnc2c1c(I)cn2[C@H]1C[C@H](O)[C@@H](CO)O1 +447948,Nc1c2c(I)cn([C@H]3C[C@H](O)[C@@H](CO)O3)c2ncn1,421.00144,[M+FA]-,20.0,val,Nc1ncnc2c1c(I)cn2[C@H]1C[C@H](O)[C@@H](CO)O1 +447949,Nc1c2c(I)cn([C@H]3C[C@H](O)[C@@H](CO)O3)c2ncn1,421.00144,[M+FA]-,20.0,val,Nc1ncnc2c1c(I)cn2[C@H]1C[C@H](O)[C@@H](CO)O1 +447950,Nc1c2c(I)cn([C@H]3C[C@H](O)[C@@H](CO)O3)c2ncn1,421.00144,[M+FA]-,60.0,val,Nc1ncnc2c1c(I)cn2[C@H]1C[C@H](O)[C@@H](CO)O1 +447951,Nc1c2c(I)cn([C@H]3C[C@H](O)[C@@H](CO)O3)c2ncn1,421.00144,[M+FA]-,15.0,val,Nc1ncnc2c1c(I)cn2[C@H]1C[C@H](O)[C@@H](CO)O1 +447952,Nc1c2c(I)cn([C@H]3C[C@H](O)[C@@H](CO)O3)c2ncn1,421.00144,[M+FA]-,20.0,val,Nc1ncnc2c1c(I)cn2[C@H]1C[C@H](O)[C@@H](CO)O1 +447953,Nc1c2c(I)cn([C@H]3C[C@H](O)[C@@H](CO)O3)c2ncn1,377.01051,[M+H]+,20.0,val,Nc1ncnc2c1c(I)cn2[C@H]1C[C@H](O)[C@@H](CO)O1 +447954,Nc1c2c(I)cn([C@H]3C[C@H](O)[C@@H](CO)O3)c2ncn1,377.01051,[M+H]+,20.0,val,Nc1ncnc2c1c(I)cn2[C@H]1C[C@H](O)[C@@H](CO)O1 +447955,Nc1c2c(I)cn([C@H]3C[C@H](O)[C@@H](CO)O3)c2ncn1,377.01051,[M+H]+,60.0,val,Nc1ncnc2c1c(I)cn2[C@H]1C[C@H](O)[C@@H](CO)O1 +447956,Nc1c2c(I)cn([C@H]3C[C@H](O)[C@@H](CO)O3)c2ncn1,377.01051,[M+H]+,30.0,val,Nc1ncnc2c1c(I)cn2[C@H]1C[C@H](O)[C@@H](CO)O1 +447957,Nc1c2c(I)cn([C@H]3C[C@H](O)[C@@H](CO)O3)c2ncn1,377.01051,[M+H]+,20.0,val,Nc1ncnc2c1c(I)cn2[C@H]1C[C@H](O)[C@@H](CO)O1 +447958,Nc1c2c(I)cn([C@H]3C[C@H](O)[C@@H](CO)O3)c2ncn1,377.01051,[M+H]+,60.0,val,Nc1ncnc2c1c(I)cn2[C@H]1C[C@H](O)[C@@H](CO)O1 +447959,Nc1c2c(I)cn([C@H]3C[C@H](O)[C@@H](CO)O3)c2ncn1,377.01051,[M+H]+,30.0,val,Nc1ncnc2c1c(I)cn2[C@H]1C[C@H](O)[C@@H](CO)O1 +447960,Nc1c2c(I)cn([C@H]3C[C@H](O)[C@@H](CO)O3)c2ncn1,377.01051,[M+H]+,20.0,val,Nc1ncnc2c1c(I)cn2[C@H]1C[C@H](O)[C@@H](CO)O1 +447961,C#CCN(C)Cc1ccccc1,160.11208,[M+H]+,20.0,val,C#CCN(C)Cc1ccccc1 +447962,C#CCN(C)Cc1ccccc1,160.11208,[M+H]+,20.0,val,C#CCN(C)Cc1ccccc1 +447963,C#CCN(C)Cc1ccccc1,160.11208,[M+H]+,60.0,val,C#CCN(C)Cc1ccccc1 +447964,C#CCN(C)Cc1ccccc1,160.11208,[M+H]+,30.0,val,C#CCN(C)Cc1ccccc1 +447965,C#CCN(C)Cc1ccccc1,160.11208,[M+H]+,20.0,val,C#CCN(C)Cc1ccccc1 +447966,C#CCN(C)Cc1ccccc1,160.11208,[M+H]+,20.0,val,C#CCN(C)Cc1ccccc1 +447967,C#CCN(C)Cc1ccccc1,160.11208,[M+H]+,20.0,val,C#CCN(C)Cc1ccccc1 +447968,C#CCN(C)Cc1ccccc1,160.11208,[M+H]+,60.0,val,C#CCN(C)Cc1ccccc1 +447969,C#CCN(C)Cc1ccccc1,160.11208,[M+H]+,15.0,val,C#CCN(C)Cc1ccccc1 +447970,C#CCN(C)Cc1ccccc1,160.11208,[M+H]+,20.0,val,C#CCN(C)Cc1ccccc1 +447971,C#CCN(C)Cc1ccccc1,160.11208,[M+H]+,60.0,val,C#CCN(C)Cc1ccccc1 +447972,C#CCN(C)Cc1ccccc1,160.11208,[M+H]+,15.0,val,C#CCN(C)Cc1ccccc1 +447973,C#CCN(C)Cc1ccccc1,160.11208,[M+H]+,20.0,val,C#CCN(C)Cc1ccccc1 +447974,C#CCN(C)Cc1ccccc1,160.11208,[M+H]+,20.0,val,C#CCN(C)Cc1ccccc1 +447975,C#CCN(C)Cc1ccccc1,160.11208,[M+H]+,20.0,val,C#CCN(C)Cc1ccccc1 +447976,C#CCN(C)Cc1ccccc1,160.11208,[M+H]+,60.0,val,C#CCN(C)Cc1ccccc1 +447977,C#CCN(C)Cc1ccccc1,160.11208,[M+H]+,30.0,val,C#CCN(C)Cc1ccccc1 +447978,C#CCN(C)Cc1ccccc1,160.11208,[M+H]+,20.0,val,C#CCN(C)Cc1ccccc1 +447979,CSCCNc1nc(-c2cnccc2)cs1,252.06236,[M+H]+,20.0,val,CSCCNc1nc(-c2cccnc2)cs1 +447980,CSCCNc1nc(-c2cnccc2)cs1,252.06236,[M+H]+,20.0,val,CSCCNc1nc(-c2cccnc2)cs1 +447981,CSCCNc1nc(-c2cnccc2)cs1,252.06236,[M+H]+,60.0,val,CSCCNc1nc(-c2cccnc2)cs1 +447982,CSCCNc1nc(-c2cnccc2)cs1,252.06236,[M+H]+,20.0,val,CSCCNc1nc(-c2cccnc2)cs1 +447983,CSCCNc1nc(-c2cnccc2)cs1,252.06236,[M+H]+,45.0,val,CSCCNc1nc(-c2cccnc2)cs1 +447984,CSCCNc1nc(-c2cnccc2)cs1,252.06236,[M+H]+,60.0,val,CSCCNc1nc(-c2cccnc2)cs1 +447985,CSCCNc1nc(-c2cnccc2)cs1,252.06236,[M+H]+,20.0,val,CSCCNc1nc(-c2cccnc2)cs1 +447986,CSCCNc1nc(-c2cnccc2)cs1,252.06236,[M+H]+,45.0,val,CSCCNc1nc(-c2cccnc2)cs1 +447987,C=CCN(CC=C)S(=O)(=O)c1c(C(=O)O)scc1,286.02132,[M-H]-,20.0,val,C=CCN(CC=C)S(=O)(=O)c1ccsc1C(=O)O +447988,C=CCN(CC=C)S(=O)(=O)c1c(C(=O)O)scc1,286.02132,[M-H]-,20.0,val,C=CCN(CC=C)S(=O)(=O)c1ccsc1C(=O)O +447989,C=CCN(CC=C)S(=O)(=O)c1c(C(=O)O)scc1,286.02132,[M-H]-,60.0,val,C=CCN(CC=C)S(=O)(=O)c1ccsc1C(=O)O +447990,C=CCN(CC=C)S(=O)(=O)c1c(C(=O)O)scc1,286.02132,[M-H]-,30.0,val,C=CCN(CC=C)S(=O)(=O)c1ccsc1C(=O)O +447991,C=CCN(CC=C)S(=O)(=O)c1c(C(=O)O)scc1,286.02132,[M-H]-,20.0,val,C=CCN(CC=C)S(=O)(=O)c1ccsc1C(=O)O +447992,O=C(NCC1(O)CSCCSC1)c1ccc(Br)o1,349.95257,[M-H]-,20.0,val,O=C(NCC1(O)CSCCSC1)c1ccc(Br)o1 +447993,O=C(NCC1(O)CSCCSC1)c1ccc(Br)o1,349.95257,[M-H]-,20.0,val,O=C(NCC1(O)CSCCSC1)c1ccc(Br)o1 +447994,O=C(NCC1(O)CSCCSC1)c1ccc(Br)o1,349.95257,[M-H]-,60.0,val,O=C(NCC1(O)CSCCSC1)c1ccc(Br)o1 +447995,O=C(NCC1(O)CSCCSC1)c1ccc(Br)o1,349.95257,[M-H]-,30.0,val,O=C(NCC1(O)CSCCSC1)c1ccc(Br)o1 +447996,O=C(NCC1(O)CSCCSC1)c1ccc(Br)o1,349.95257,[M-H]-,20.0,val,O=C(NCC1(O)CSCCSC1)c1ccc(Br)o1 +447997,O=C(NCC1(O)CSCCSC1)c1ccc(Br)o1,333.95656,[M+H-H2O]+,20.0,val,O=C(NCC1(O)CSCCSC1)c1ccc(Br)o1 +447998,O=C(NCC1(O)CSCCSC1)c1ccc(Br)o1,333.95656,[M+H-H2O]+,20.0,val,O=C(NCC1(O)CSCCSC1)c1ccc(Br)o1 +447999,O=C(NCC1(O)CSCCSC1)c1ccc(Br)o1,333.95656,[M+H-H2O]+,60.0,val,O=C(NCC1(O)CSCCSC1)c1ccc(Br)o1 +448000,O=C(NCC1(O)CSCCSC1)c1ccc(Br)o1,333.95656,[M+H-H2O]+,30.0,val,O=C(NCC1(O)CSCCSC1)c1ccc(Br)o1 +448001,O=C(NCC1(O)CSCCSC1)c1ccc(Br)o1,333.95656,[M+H-H2O]+,20.0,val,O=C(NCC1(O)CSCCSC1)c1ccc(Br)o1 +448002,CC1(C)N=C(N)N=C(N)N1c1ccc(Cl)cc1,252.10105,[M+H]+,20.0,val,CC1(C)N=C(N)N=C(N)N1c1ccc(Cl)cc1 +448003,CC1(C)N=C(N)N=C(N)N1c1ccc(Cl)cc1,252.10105,[M+H]+,20.0,val,CC1(C)N=C(N)N=C(N)N1c1ccc(Cl)cc1 +448004,CC1(C)N=C(N)N=C(N)N1c1ccc(Cl)cc1,252.10105,[M+H]+,60.0,val,CC1(C)N=C(N)N=C(N)N1c1ccc(Cl)cc1 +448005,CC1(C)N=C(N)N=C(N)N1c1ccc(Cl)cc1,252.10105,[M+H]+,30.0,val,CC1(C)N=C(N)N=C(N)N1c1ccc(Cl)cc1 +448006,CC1(C)N=C(N)N=C(N)N1c1ccc(Cl)cc1,252.10105,[M+H]+,20.0,val,CC1(C)N=C(N)N=C(N)N1c1ccc(Cl)cc1 +448007,CC1(C)N=C(N)N=C(N)N1c1ccc(Cl)cc1,252.10105,[M+H]+,60.0,val,CC1(C)N=C(N)N=C(N)N1c1ccc(Cl)cc1 +448008,CC1(C)N=C(N)N=C(N)N1c1ccc(Cl)cc1,252.10105,[M+H]+,30.0,val,CC1(C)N=C(N)N=C(N)N1c1ccc(Cl)cc1 +448009,CC1(C)N=C(N)N=C(N)N1c1ccc(Cl)cc1,252.10105,[M+H]+,20.0,val,CC1(C)N=C(N)N=C(N)N1c1ccc(Cl)cc1 +448010,NC(=O)OCC(COC(N)=O)c1ccccc1,261.08458,[M+Na]+,20.0,val,NC(=O)OCC(COC(N)=O)c1ccccc1 +448011,NC(=O)OCC(COC(N)=O)c1ccccc1,261.08458,[M+Na]+,20.0,val,NC(=O)OCC(COC(N)=O)c1ccccc1 +448012,NC(=O)OCC(COC(N)=O)c1ccccc1,261.08458,[M+Na]+,30.0,val,NC(=O)OCC(COC(N)=O)c1ccccc1 +448013,NC(=O)OCC(COC(N)=O)c1ccccc1,261.08458,[M+Na]+,60.0,val,NC(=O)OCC(COC(N)=O)c1ccccc1 +448014,NC(=O)OCC(COC(N)=O)c1ccccc1,261.08458,[M+Na]+,20.0,val,NC(=O)OCC(COC(N)=O)c1ccccc1 +448015,COC(=O)Nc1ccc(C)c(NC(=O)OC)c1,239.10263,[M+H]+,20.0,val,COC(=O)Nc1ccc(C)c(NC(=O)OC)c1 +448016,COC(=O)Nc1ccc(C)c(NC(=O)OC)c1,239.10263,[M+H]+,20.0,val,COC(=O)Nc1ccc(C)c(NC(=O)OC)c1 +448017,COC(=O)Nc1ccc(C)c(NC(=O)OC)c1,239.10263,[M+H]+,60.0,val,COC(=O)Nc1ccc(C)c(NC(=O)OC)c1 +448018,COC(=O)Nc1ccc(C)c(NC(=O)OC)c1,239.10263,[M+H]+,15.0,val,COC(=O)Nc1ccc(C)c(NC(=O)OC)c1 +448019,COC(=O)Nc1ccc(C)c(NC(=O)OC)c1,239.10263,[M+H]+,20.0,val,COC(=O)Nc1ccc(C)c(NC(=O)OC)c1 +448020,COC(=O)Nc1ccc(C)c(NC(=O)OC)c1,256.12918,[M+NH4]+,20.0,val,COC(=O)Nc1ccc(C)c(NC(=O)OC)c1 +448021,COC(=O)Nc1ccc(C)c(NC(=O)OC)c1,256.12918,[M+NH4]+,20.0,val,COC(=O)Nc1ccc(C)c(NC(=O)OC)c1 +448022,COC(=O)Nc1ccc(C)c(NC(=O)OC)c1,256.12918,[M+NH4]+,60.0,val,COC(=O)Nc1ccc(C)c(NC(=O)OC)c1 +448023,COC(=O)Nc1ccc(C)c(NC(=O)OC)c1,256.12918,[M+NH4]+,15.0,val,COC(=O)Nc1ccc(C)c(NC(=O)OC)c1 +448024,COC(=O)Nc1ccc(C)c(NC(=O)OC)c1,256.12918,[M+NH4]+,20.0,val,COC(=O)Nc1ccc(C)c(NC(=O)OC)c1 +448025,COC(=O)Nc1ccc(C)c(NC(=O)OC)c1,261.08458,[M+Na]+,20.0,val,COC(=O)Nc1ccc(C)c(NC(=O)OC)c1 +448026,COC(=O)Nc1ccc(C)c(NC(=O)OC)c1,261.08458,[M+Na]+,20.0,val,COC(=O)Nc1ccc(C)c(NC(=O)OC)c1 +448027,COC(=O)Nc1ccc(C)c(NC(=O)OC)c1,261.08458,[M+Na]+,60.0,val,COC(=O)Nc1ccc(C)c(NC(=O)OC)c1 +448028,COC(=O)Nc1ccc(C)c(NC(=O)OC)c1,261.08458,[M+Na]+,30.0,val,COC(=O)Nc1ccc(C)c(NC(=O)OC)c1 +448029,COC(=O)Nc1ccc(C)c(NC(=O)OC)c1,261.08458,[M+Na]+,20.0,val,COC(=O)Nc1ccc(C)c(NC(=O)OC)c1 +448030,CCSc1nnc(NC(=O)CSc2nc(C)c(C)o2)s1,329.02061,[M-H]-,20.0,val,CCSc1nnc(NC(=O)CSc2nc(C)c(C)o2)s1 +448031,CCSc1nnc(NC(=O)CSc2nc(C)c(C)o2)s1,329.02061,[M-H]-,20.0,val,CCSc1nnc(NC(=O)CSc2nc(C)c(C)o2)s1 +448032,CCSc1nnc(NC(=O)CSc2nc(C)c(C)o2)s1,329.02061,[M-H]-,60.0,val,CCSc1nnc(NC(=O)CSc2nc(C)c(C)o2)s1 +448033,CCSc1nnc(NC(=O)CSc2nc(C)c(C)o2)s1,329.02061,[M-H]-,30.0,val,CCSc1nnc(NC(=O)CSc2nc(C)c(C)o2)s1 +448034,CCSc1nnc(NC(=O)CSc2nc(C)c(C)o2)s1,329.02061,[M-H]-,20.0,val,CCSc1nnc(NC(=O)CSc2nc(C)c(C)o2)s1 +448035,CCSc1nnc(NC(=O)CSc2nc(C)c(C)o2)s1,329.02061,[M-H]-,30.0,val,CCSc1nnc(NC(=O)CSc2nc(C)c(C)o2)s1 +448036,CCSc1nnc(NC(=O)CSc2nc(C)c(C)o2)s1,329.02061,[M-H]-,20.0,val,CCSc1nnc(NC(=O)CSc2nc(C)c(C)o2)s1 +448037,CCSc1nnc(NC(=O)CSc2nc(C)c(C)o2)s1,329.02061,[M-H]-,60.0,val,CCSc1nnc(NC(=O)CSc2nc(C)c(C)o2)s1 +448038,Nc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2ccn1,301.07091,[M+Cl]-,15.0,val,Nc1nccc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O +448039,Nc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2ccn1,301.07091,[M+Cl]-,15.0,val,Nc1nccc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O +448040,Nc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2ccn1,301.07091,[M+Cl]-,20.0,val,Nc1nccc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O +448041,Nc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2ccn1,301.07091,[M+Cl]-,15.0,val,Nc1nccc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O +448042,Nc1c2ccn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2ncn1,265.09423,[M-H]-,20.0,val,Nc1ncnc2c1ccn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O +448043,Nc1c2ccn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2ncn1,265.09423,[M-H]-,20.0,val,Nc1ncnc2c1ccn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O +448044,Nc1c2ccn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2ncn1,265.09423,[M-H]-,60.0,val,Nc1ncnc2c1ccn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O +448045,Nc1c2ccn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2ncn1,265.09423,[M-H]-,30.0,val,Nc1ncnc2c1ccn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O +448046,Nc1c2ccn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2ncn1,265.09423,[M-H]-,20.0,val,Nc1ncnc2c1ccn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O +448047,Nc1c2ccn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2ncn1,301.07091,[M+Cl]-,20.0,val,Nc1ncnc2c1ccn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O +448048,Nc1c2ccn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2ncn1,301.07091,[M+Cl]-,20.0,val,Nc1ncnc2c1ccn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O +448049,Nc1c2ccn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2ncn1,301.07091,[M+Cl]-,15.0,val,Nc1ncnc2c1ccn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O +448050,Nc1c2ccn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2ncn1,301.07091,[M+Cl]-,20.0,val,Nc1ncnc2c1ccn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O +448051,Nc1c2ccn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2ncn1,311.09971,[M+FA]-,20.0,val,Nc1ncnc2c1ccn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O +448052,Nc1c2ccn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2ncn1,311.09971,[M+FA]-,20.0,val,Nc1ncnc2c1ccn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O +448053,Nc1c2ccn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2ncn1,311.09971,[M+FA]-,60.0,val,Nc1ncnc2c1ccn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O +448054,Nc1c2ccn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2ncn1,311.09971,[M+FA]-,15.0,val,Nc1ncnc2c1ccn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O +448055,Nc1c2ccn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2ncn1,311.09971,[M+FA]-,20.0,val,Nc1ncnc2c1ccn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O +448056,Nc1c2ccn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2ncn1,267.10878,[M+H]+,20.0,val,Nc1ncnc2c1ccn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O +448057,Nc1c2ccn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2ncn1,267.10878,[M+H]+,20.0,val,Nc1ncnc2c1ccn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O +448058,Nc1c2ccn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2ncn1,267.10878,[M+H]+,60.0,val,Nc1ncnc2c1ccn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O +448059,Nc1c2ccn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2ncn1,267.10878,[M+H]+,30.0,val,Nc1ncnc2c1ccn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O +448060,Nc1c2ccn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2ncn1,267.10878,[M+H]+,20.0,val,Nc1ncnc2c1ccn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O +448061,Nc1c2ccn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2ncn1,267.10878,[M+H]+,60.0,val,Nc1ncnc2c1ccn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O +448062,Nc1c2ccn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2ncn1,267.10878,[M+H]+,30.0,val,Nc1ncnc2c1ccn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O +448063,Nc1c2ccn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2ncn1,267.10878,[M+H]+,20.0,val,Nc1ncnc2c1ccn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O +448064,Nc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2ccn1,267.10878,[M+H]+,20.0,val,Nc1nccc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O +448065,Nc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2ccn1,267.10878,[M+H]+,20.0,val,Nc1nccc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O +448066,Nc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2ccn1,267.10878,[M+H]+,60.0,val,Nc1nccc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O +448067,Nc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2ccn1,267.10878,[M+H]+,30.0,val,Nc1nccc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O +448068,Nc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2ccn1,267.10878,[M+H]+,20.0,val,Nc1nccc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O +448069,Nc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2ccn1,267.10878,[M+H]+,60.0,val,Nc1nccc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O +448070,Nc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2ccn1,267.10878,[M+H]+,30.0,val,Nc1nccc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O +448071,Nc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2ccn1,267.10878,[M+H]+,20.0,val,Nc1nccc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O +448072,Cn1c(=O)c2c(ncn2CC2OCCO2)n(C)c1=O,267.10878,[M+H]+,20.0,val,Cn1c(=O)c2c(ncn2CC2OCCO2)n(C)c1=O +448073,Cn1c(=O)c2c(ncn2CC2OCCO2)n(C)c1=O,267.10878,[M+H]+,20.0,val,Cn1c(=O)c2c(ncn2CC2OCCO2)n(C)c1=O +448074,Cn1c(=O)c2c(ncn2CC2OCCO2)n(C)c1=O,267.10878,[M+H]+,60.0,val,Cn1c(=O)c2c(ncn2CC2OCCO2)n(C)c1=O +448075,Cn1c(=O)c2c(ncn2CC2OCCO2)n(C)c1=O,267.10878,[M+H]+,30.0,val,Cn1c(=O)c2c(ncn2CC2OCCO2)n(C)c1=O +448076,Cn1c(=O)c2c(ncn2CC2OCCO2)n(C)c1=O,267.10878,[M+H]+,20.0,val,Cn1c(=O)c2c(ncn2CC2OCCO2)n(C)c1=O +448077,O=c1nc[nH]c2c1[nH]cc2[C@@H]1N[C@H](CO)[C@@H](O)[C@H]1O,265.09423,[M-H]-,20.0,val,O=c1nc[nH]c2c([C@@H]3N[C@H](CO)[C@@H](O)[C@H]3O)c[nH]c12 +448078,O=c1nc[nH]c2c1[nH]cc2[C@@H]1N[C@H](CO)[C@@H](O)[C@H]1O,265.09423,[M-H]-,20.0,val,O=c1nc[nH]c2c([C@@H]3N[C@H](CO)[C@@H](O)[C@H]3O)c[nH]c12 +448079,O=c1nc[nH]c2c1[nH]cc2[C@@H]1N[C@H](CO)[C@@H](O)[C@H]1O,265.09423,[M-H]-,60.0,val,O=c1nc[nH]c2c([C@@H]3N[C@H](CO)[C@@H](O)[C@H]3O)c[nH]c12 +448080,O=c1nc[nH]c2c1[nH]cc2[C@@H]1N[C@H](CO)[C@@H](O)[C@H]1O,265.09423,[M-H]-,30.0,val,O=c1nc[nH]c2c([C@@H]3N[C@H](CO)[C@@H](O)[C@H]3O)c[nH]c12 +448081,O=c1nc[nH]c2c1[nH]cc2[C@@H]1N[C@H](CO)[C@@H](O)[C@H]1O,265.09423,[M-H]-,20.0,val,O=c1nc[nH]c2c([C@@H]3N[C@H](CO)[C@@H](O)[C@H]3O)c[nH]c12 +448082,O=c1nc[nH]c2c1[nH]cc2[C@@H]1N[C@H](CO)[C@@H](O)[C@H]1O,265.09423,[M-H]-,60.0,val,O=c1nc[nH]c2c([C@@H]3N[C@H](CO)[C@@H](O)[C@H]3O)c[nH]c12 +448083,O=c1nc[nH]c2c1[nH]cc2[C@@H]1N[C@H](CO)[C@@H](O)[C@H]1O,265.09423,[M-H]-,30.0,val,O=c1nc[nH]c2c([C@@H]3N[C@H](CO)[C@@H](O)[C@H]3O)c[nH]c12 +448084,O=c1nc[nH]c2c1[nH]cc2[C@@H]1N[C@H](CO)[C@@H](O)[C@H]1O,265.09423,[M-H]-,20.0,val,O=c1nc[nH]c2c([C@@H]3N[C@H](CO)[C@@H](O)[C@H]3O)c[nH]c12 +448085,O=c1nc[nH]c2c1[nH]cc2[C@@H]1N[C@H](CO)[C@@H](O)[C@H]1O,267.10878,[M+H]+,20.0,val,O=c1nc[nH]c2c([C@@H]3N[C@H](CO)[C@@H](O)[C@H]3O)c[nH]c12 +448086,O=c1nc[nH]c2c1[nH]cc2[C@@H]1N[C@H](CO)[C@@H](O)[C@H]1O,267.10878,[M+H]+,20.0,val,O=c1nc[nH]c2c([C@@H]3N[C@H](CO)[C@@H](O)[C@H]3O)c[nH]c12 +448087,O=c1nc[nH]c2c1[nH]cc2[C@@H]1N[C@H](CO)[C@@H](O)[C@H]1O,267.10878,[M+H]+,60.0,val,O=c1nc[nH]c2c([C@@H]3N[C@H](CO)[C@@H](O)[C@H]3O)c[nH]c12 +448088,O=c1nc[nH]c2c1[nH]cc2[C@@H]1N[C@H](CO)[C@@H](O)[C@H]1O,267.10878,[M+H]+,30.0,val,O=c1nc[nH]c2c([C@@H]3N[C@H](CO)[C@@H](O)[C@H]3O)c[nH]c12 +448089,O=c1nc[nH]c2c1[nH]cc2[C@@H]1N[C@H](CO)[C@@H](O)[C@H]1O,267.10878,[M+H]+,20.0,val,O=c1nc[nH]c2c([C@@H]3N[C@H](CO)[C@@H](O)[C@H]3O)c[nH]c12 +448090,Cn1c(=O)c2c(ncn2CC2OCCO2)n(C)c1=O,267.10878,[M+H]+,20.0,val,Cn1c(=O)c2c(ncn2CC2OCCO2)n(C)c1=O +448091,Cn1c(=O)c2c(ncn2CC2OCCO2)n(C)c1=O,267.10878,[M+H]+,20.0,val,Cn1c(=O)c2c(ncn2CC2OCCO2)n(C)c1=O +448092,Cn1c(=O)c2c(ncn2CC2OCCO2)n(C)c1=O,267.10878,[M+H]+,60.0,val,Cn1c(=O)c2c(ncn2CC2OCCO2)n(C)c1=O +448093,Cn1c(=O)c2c(ncn2CC2OCCO2)n(C)c1=O,267.10878,[M+H]+,30.0,val,Cn1c(=O)c2c(ncn2CC2OCCO2)n(C)c1=O +448094,Cn1c(=O)c2c(ncn2CC2OCCO2)n(C)c1=O,267.10878,[M+H]+,20.0,val,Cn1c(=O)c2c(ncn2CC2OCCO2)n(C)c1=O +448095,Cn1c(=O)c2c(ncn2CC2OCCO2)n(C)c1=O,267.10878,[M+H]+,60.0,val,Cn1c(=O)c2c(ncn2CC2OCCO2)n(C)c1=O +448096,Cn1c(=O)c2c(ncn2CC2OCCO2)n(C)c1=O,267.10878,[M+H]+,30.0,val,Cn1c(=O)c2c(ncn2CC2OCCO2)n(C)c1=O +448097,Cn1c(=O)c2c(ncn2CC2OCCO2)n(C)c1=O,267.10878,[M+H]+,20.0,val,Cn1c(=O)c2c(ncn2CC2OCCO2)n(C)c1=O +448098,CSCC1OC(n2cnc3c2[nH]cnc3=O)C(O)C1O,297.0663,[M-H]-,20.0,val,CSCC1OC(n2cnc3c(=O)nc[nH]c32)C(O)C1O +448099,CSCC1OC(n2cnc3c2[nH]cnc3=O)C(O)C1O,297.0663,[M-H]-,20.0,val,CSCC1OC(n2cnc3c(=O)nc[nH]c32)C(O)C1O +448100,CSCC1OC(n2cnc3c2[nH]cnc3=O)C(O)C1O,297.0663,[M-H]-,60.0,val,CSCC1OC(n2cnc3c(=O)nc[nH]c32)C(O)C1O +448101,CSCC1OC(n2cnc3c2[nH]cnc3=O)C(O)C1O,297.0663,[M-H]-,30.0,val,CSCC1OC(n2cnc3c(=O)nc[nH]c32)C(O)C1O +448102,CSCC1OC(n2cnc3c2[nH]cnc3=O)C(O)C1O,297.0663,[M-H]-,20.0,val,CSCC1OC(n2cnc3c(=O)nc[nH]c32)C(O)C1O +448103,CSCC1OC(n2cnc3c2[nH]cnc3=O)C(O)C1O,297.0663,[M-H]-,60.0,val,CSCC1OC(n2cnc3c(=O)nc[nH]c32)C(O)C1O +448104,CSCC1OC(n2cnc3c2[nH]cnc3=O)C(O)C1O,297.0663,[M-H]-,30.0,val,CSCC1OC(n2cnc3c(=O)nc[nH]c32)C(O)C1O +448105,CSCC1OC(n2cnc3c2[nH]cnc3=O)C(O)C1O,297.0663,[M-H]-,20.0,val,CSCC1OC(n2cnc3c(=O)nc[nH]c32)C(O)C1O +448106,CSCC1OC(n2cnc3c2[nH]cnc3=O)C(O)C1O,299.08085,[M+H]+,20.0,val,CSCC1OC(n2cnc3c(=O)nc[nH]c32)C(O)C1O +448107,CSCC1OC(n2cnc3c2[nH]cnc3=O)C(O)C1O,299.08085,[M+H]+,20.0,val,CSCC1OC(n2cnc3c(=O)nc[nH]c32)C(O)C1O +448108,CSCC1OC(n2cnc3c2[nH]cnc3=O)C(O)C1O,299.08085,[M+H]+,60.0,val,CSCC1OC(n2cnc3c(=O)nc[nH]c32)C(O)C1O +448109,CSCC1OC(n2cnc3c2[nH]cnc3=O)C(O)C1O,299.08085,[M+H]+,15.0,val,CSCC1OC(n2cnc3c(=O)nc[nH]c32)C(O)C1O +448110,CSCC1OC(n2cnc3c2[nH]cnc3=O)C(O)C1O,299.08085,[M+H]+,20.0,val,CSCC1OC(n2cnc3c(=O)nc[nH]c32)C(O)C1O +448111,CSCC1OC(n2cnc3c2[nH]cnc3=O)C(O)C1O,299.08085,[M+H]+,60.0,val,CSCC1OC(n2cnc3c(=O)nc[nH]c32)C(O)C1O +448112,CSCC1OC(n2cnc3c2[nH]cnc3=O)C(O)C1O,299.08085,[M+H]+,15.0,val,CSCC1OC(n2cnc3c(=O)nc[nH]c32)C(O)C1O +448113,CSCC1OC(n2cnc3c2[nH]cnc3=O)C(O)C1O,299.08085,[M+H]+,20.0,val,CSCC1OC(n2cnc3c(=O)nc[nH]c32)C(O)C1O +448114,Cn1cnc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1=O,317.06582,[M+Cl]-,20.0,val,Cn1cnc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1=O +448115,Cn1cnc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1=O,317.06582,[M+Cl]-,20.0,val,Cn1cnc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1=O +448116,Cn1cnc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1=O,317.06582,[M+Cl]-,60.0,val,Cn1cnc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1=O +448117,Cn1cnc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1=O,317.06582,[M+Cl]-,15.0,val,Cn1cnc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1=O +448118,Cn1cnc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1=O,317.06582,[M+Cl]-,20.0,val,Cn1cnc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1=O +448119,Cn1cnc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1=O,327.09462,[M+FA]-,20.0,val,Cn1cnc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1=O +448120,Cn1cnc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1=O,327.09462,[M+FA]-,20.0,val,Cn1cnc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1=O +448121,Cn1cnc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1=O,327.09462,[M+FA]-,60.0,val,Cn1cnc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1=O +448122,Cn1cnc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1=O,327.09462,[M+FA]-,15.0,val,Cn1cnc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1=O +448123,Cn1cnc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1=O,327.09462,[M+FA]-,20.0,val,Cn1cnc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1=O +448124,Cn1cnc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1=O,283.1037,[M+H]+,20.0,val,Cn1cnc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1=O +448125,Cn1cnc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1=O,283.1037,[M+H]+,20.0,val,Cn1cnc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1=O +448126,Cn1cnc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1=O,283.1037,[M+H]+,60.0,val,Cn1cnc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1=O +448127,Cn1cnc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1=O,283.1037,[M+H]+,15.0,val,Cn1cnc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1=O +448128,Cn1cnc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1=O,283.1037,[M+H]+,20.0,val,Cn1cnc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1=O +448129,COCC1OC(n2cnc3c2[nH]cnc3=O)C(O)C1O,281.08914,[M-H]-,20.0,val,COCC1OC(n2cnc3c(=O)nc[nH]c32)C(O)C1O +448130,COCC1OC(n2cnc3c2[nH]cnc3=O)C(O)C1O,281.08914,[M-H]-,20.0,val,COCC1OC(n2cnc3c(=O)nc[nH]c32)C(O)C1O +448131,COCC1OC(n2cnc3c2[nH]cnc3=O)C(O)C1O,281.08914,[M-H]-,60.0,val,COCC1OC(n2cnc3c(=O)nc[nH]c32)C(O)C1O +448132,COCC1OC(n2cnc3c2[nH]cnc3=O)C(O)C1O,281.08914,[M-H]-,30.0,val,COCC1OC(n2cnc3c(=O)nc[nH]c32)C(O)C1O +448133,COCC1OC(n2cnc3c2[nH]cnc3=O)C(O)C1O,281.08914,[M-H]-,20.0,val,COCC1OC(n2cnc3c(=O)nc[nH]c32)C(O)C1O +448134,COCC1OC(n2cnc3c2[nH]cnc3=O)C(O)C1O,283.1037,[M+H]+,20.0,val,COCC1OC(n2cnc3c(=O)nc[nH]c32)C(O)C1O +448135,COCC1OC(n2cnc3c2[nH]cnc3=O)C(O)C1O,283.1037,[M+H]+,20.0,val,COCC1OC(n2cnc3c(=O)nc[nH]c32)C(O)C1O +448136,COCC1OC(n2cnc3c2[nH]cnc3=O)C(O)C1O,283.1037,[M+H]+,60.0,val,COCC1OC(n2cnc3c(=O)nc[nH]c32)C(O)C1O +448137,COCC1OC(n2cnc3c2[nH]cnc3=O)C(O)C1O,283.1037,[M+H]+,15.0,val,COCC1OC(n2cnc3c(=O)nc[nH]c32)C(O)C1O +448138,COCC1OC(n2cnc3c2[nH]cnc3=O)C(O)C1O,283.1037,[M+H]+,20.0,val,COCC1OC(n2cnc3c(=O)nc[nH]c32)C(O)C1O +448139,CSc1n[nH]c(NCc2cccc(C)c2)n1,233.08664,[M-H]-,20.0,val,CSc1n[nH]c(NCc2cccc(C)c2)n1 +448140,CSc1n[nH]c(NCc2cccc(C)c2)n1,233.08664,[M-H]-,20.0,val,CSc1n[nH]c(NCc2cccc(C)c2)n1 +448141,CSc1n[nH]c(NCc2cccc(C)c2)n1,233.08664,[M-H]-,60.0,val,CSc1n[nH]c(NCc2cccc(C)c2)n1 +448142,CSc1n[nH]c(NCc2cccc(C)c2)n1,233.08664,[M-H]-,30.0,val,CSc1n[nH]c(NCc2cccc(C)c2)n1 +448143,CSc1n[nH]c(NCc2cccc(C)c2)n1,233.08664,[M-H]-,20.0,val,CSc1n[nH]c(NCc2cccc(C)c2)n1 +448144,CSc1n[nH]c(NCc2cccc(C)c2)n1,233.08664,[M-H]-,60.0,val,CSc1n[nH]c(NCc2cccc(C)c2)n1 +448145,CSc1n[nH]c(NCc2cccc(C)c2)n1,233.08664,[M-H]-,30.0,val,CSc1n[nH]c(NCc2cccc(C)c2)n1 +448146,CSc1n[nH]c(NCc2cccc(C)c2)n1,233.08664,[M-H]-,20.0,val,CSc1n[nH]c(NCc2cccc(C)c2)n1 +448147,CSc1n[nH]c(NCc2cccc(C)c2)n1,235.10119,[M+H]+,20.0,val,CSc1n[nH]c(NCc2cccc(C)c2)n1 +448148,CSc1n[nH]c(NCc2cccc(C)c2)n1,235.10119,[M+H]+,20.0,val,CSc1n[nH]c(NCc2cccc(C)c2)n1 +448149,CSc1n[nH]c(NCc2cccc(C)c2)n1,235.10119,[M+H]+,60.0,val,CSc1n[nH]c(NCc2cccc(C)c2)n1 +448150,CSc1n[nH]c(NCc2cccc(C)c2)n1,235.10119,[M+H]+,30.0,val,CSc1n[nH]c(NCc2cccc(C)c2)n1 +448151,CSc1n[nH]c(NCc2cccc(C)c2)n1,235.10119,[M+H]+,20.0,val,CSc1n[nH]c(NCc2cccc(C)c2)n1 +448152,CSc1n[nH]c(NCc2cccc(C)c2)n1,235.10119,[M+H]+,60.0,val,CSc1n[nH]c(NCc2cccc(C)c2)n1 +448153,CSc1n[nH]c(NCc2cccc(C)c2)n1,235.10119,[M+H]+,30.0,val,CSc1n[nH]c(NCc2cccc(C)c2)n1 +448154,CSc1n[nH]c(NCc2cccc(C)c2)n1,235.10119,[M+H]+,20.0,val,CSc1n[nH]c(NCc2cccc(C)c2)n1 +448155,C/C(=N\NC(=S)N1CCC1)c1ccccn1,235.10119,[M+H]+,15.0,val,C/C(=N\NC(=S)N1CCC1)c1ccccn1 +448156,C/C(=N\NC(=S)N1CCC1)c1ccccn1,235.10119,[M+H]+,15.0,val,C/C(=N\NC(=S)N1CCC1)c1ccccn1 +448157,C/C(=N\NC(=S)N1CCC1)c1ccccn1,235.10119,[M+H]+,20.0,val,C/C(=N\NC(=S)N1CCC1)c1ccccn1 +448158,C/C(=N\NC(=S)N1CCC1)c1ccccn1,235.10119,[M+H]+,60.0,val,C/C(=N\NC(=S)N1CCC1)c1ccccn1 +448159,C/C(=N\NC(=S)N1CCC1)c1ccccn1,235.10119,[M+H]+,15.0,val,C/C(=N\NC(=S)N1CCC1)c1ccccn1 +448160,CCCCOC(=O)c1ccc(O)cc1,193.08702,[M-H]-,20.0,val,CCCCOC(=O)c1ccc(O)cc1 +448161,CCCCOC(=O)c1ccc(O)cc1,193.08702,[M-H]-,20.0,val,CCCCOC(=O)c1ccc(O)cc1 +448162,CCCCOC(=O)c1ccc(O)cc1,193.08702,[M-H]-,30.0,val,CCCCOC(=O)c1ccc(O)cc1 +448163,CCCCOC(=O)c1ccc(O)cc1,193.08702,[M-H]-,20.0,val,CCCCOC(=O)c1ccc(O)cc1 +448164,COc1c(O)ccc(CCC(C)=O)c1,212.12812,[M+NH4]+,20.0,val,COc1cc(CCC(C)=O)ccc1O +448165,COc1c(O)ccc(CCC(C)=O)c1,212.12812,[M+NH4]+,20.0,val,COc1cc(CCC(C)=O)ccc1O +448166,COc1c(O)ccc(CCC(C)=O)c1,212.12812,[M+NH4]+,60.0,val,COc1cc(CCC(C)=O)ccc1O +448167,COc1c(O)ccc(CCC(C)=O)c1,212.12812,[M+NH4]+,15.0,val,COc1cc(CCC(C)=O)ccc1O +448168,COc1c(O)ccc(CCC(C)=O)c1,212.12812,[M+NH4]+,20.0,val,COc1cc(CCC(C)=O)ccc1O +448169,CC/C=C/c1c(C)oc(=O)cc1OC,195.10157,[M+H]+,20.0,val,CC/C=C/c1c(OC)cc(=O)oc1C +448170,CC/C=C/c1c(C)oc(=O)cc1OC,195.10157,[M+H]+,20.0,val,CC/C=C/c1c(OC)cc(=O)oc1C +448171,CC/C=C/c1c(C)oc(=O)cc1OC,195.10157,[M+H]+,30.0,val,CC/C=C/c1c(OC)cc(=O)oc1C +448172,CC/C=C/c1c(C)oc(=O)cc1OC,195.10157,[M+H]+,60.0,val,CC/C=C/c1c(OC)cc(=O)oc1C +448173,CC/C=C/c1c(C)oc(=O)cc1OC,195.10157,[M+H]+,20.0,val,CC/C=C/c1c(OC)cc(=O)oc1C +448174,CC/C=C/c1c(C)oc(=O)cc1OC,195.10157,[M+H]+,45.0,val,CC/C=C/c1c(OC)cc(=O)oc1C +448175,CC/C=C/c1c(C)oc(=O)cc1OC,195.10157,[M+H]+,60.0,val,CC/C=C/c1c(OC)cc(=O)oc1C +448176,CC/C=C/c1c(C)oc(=O)cc1OC,195.10157,[M+H]+,20.0,val,CC/C=C/c1c(OC)cc(=O)oc1C +448177,CC/C=C/c1c(C)oc(=O)cc1OC,195.10157,[M+H]+,45.0,val,CC/C=C/c1c(OC)cc(=O)oc1C +448178,CC/C=C/c1c(C)oc(=O)cc1OC,217.08351,[M+Na]+,20.0,val,CC/C=C/c1c(OC)cc(=O)oc1C +448179,CC/C=C/c1c(C)oc(=O)cc1OC,217.08351,[M+Na]+,20.0,val,CC/C=C/c1c(OC)cc(=O)oc1C +448180,CC/C=C/c1c(C)oc(=O)cc1OC,217.08351,[M+Na]+,60.0,val,CC/C=C/c1c(OC)cc(=O)oc1C +448181,CC/C=C/c1c(C)oc(=O)cc1OC,217.08351,[M+Na]+,30.0,val,CC/C=C/c1c(OC)cc(=O)oc1C +448182,CC/C=C/c1c(C)oc(=O)cc1OC,217.08351,[M+Na]+,20.0,val,CC/C=C/c1c(OC)cc(=O)oc1C +448183,CC(C)Cc1c(-c2ccc(P(=O)(O)O)o2)nc(N)s1,301.04174,[M-H]-,20.0,val,CC(C)Cc1sc(N)nc1-c1ccc(P(=O)(O)O)o1 +448184,CC(C)Cc1c(-c2ccc(P(=O)(O)O)o2)nc(N)s1,301.04174,[M-H]-,20.0,val,CC(C)Cc1sc(N)nc1-c1ccc(P(=O)(O)O)o1 +448185,CC(C)Cc1c(-c2ccc(P(=O)(O)O)o2)nc(N)s1,301.04174,[M-H]-,60.0,val,CC(C)Cc1sc(N)nc1-c1ccc(P(=O)(O)O)o1 +448186,CC(C)Cc1c(-c2ccc(P(=O)(O)O)o2)nc(N)s1,301.04174,[M-H]-,20.0,val,CC(C)Cc1sc(N)nc1-c1ccc(P(=O)(O)O)o1 +448187,CC(C)Cc1c(-c2ccc(P(=O)(O)O)o2)nc(N)s1,301.04174,[M-H]-,45.0,val,CC(C)Cc1sc(N)nc1-c1ccc(P(=O)(O)O)o1 +448188,CC(C)Cc1c(-c2ccc(P(=O)(O)O)o2)nc(N)s1,301.04174,[M-H]-,20.0,val,CC(C)Cc1sc(N)nc1-c1ccc(P(=O)(O)O)o1 +448189,CC(C)Cc1c(-c2ccc(P(=O)(O)O)o2)nc(N)s1,301.04174,[M-H]-,45.0,val,CC(C)Cc1sc(N)nc1-c1ccc(P(=O)(O)O)o1 +448190,CC(C)Cc1c(-c2ccc(P(=O)(O)O)o2)nc(N)s1,303.05629,[M+H]+,20.0,val,CC(C)Cc1sc(N)nc1-c1ccc(P(=O)(O)O)o1 +448191,CC(C)Cc1c(-c2ccc(P(=O)(O)O)o2)nc(N)s1,303.05629,[M+H]+,20.0,val,CC(C)Cc1sc(N)nc1-c1ccc(P(=O)(O)O)o1 +448192,CC(C)Cc1c(-c2ccc(P(=O)(O)O)o2)nc(N)s1,303.05629,[M+H]+,60.0,val,CC(C)Cc1sc(N)nc1-c1ccc(P(=O)(O)O)o1 +448193,CC(C)Cc1c(-c2ccc(P(=O)(O)O)o2)nc(N)s1,303.05629,[M+H]+,20.0,val,CC(C)Cc1sc(N)nc1-c1ccc(P(=O)(O)O)o1 +448194,CC(C)Cc1c(-c2ccc(P(=O)(O)O)o2)nc(N)s1,303.05629,[M+H]+,45.0,val,CC(C)Cc1sc(N)nc1-c1ccc(P(=O)(O)O)o1 +448195,CC(C)Cc1c(-c2ccc(P(=O)(O)O)o2)nc(N)s1,303.05629,[M+H]+,60.0,val,CC(C)Cc1sc(N)nc1-c1ccc(P(=O)(O)O)o1 +448196,CC(C)Cc1c(-c2ccc(P(=O)(O)O)o2)nc(N)s1,303.05629,[M+H]+,20.0,val,CC(C)Cc1sc(N)nc1-c1ccc(P(=O)(O)O)o1 +448197,CC(C)Cc1c(-c2ccc(P(=O)(O)O)o2)nc(N)s1,303.05629,[M+H]+,45.0,val,CC(C)Cc1sc(N)nc1-c1ccc(P(=O)(O)O)o1 +448198,CN1CCN(c2nccc(C(=O)O)c2)CC1,220.10915,[M-H]-,20.0,val,CN1CCN(c2cc(C(=O)O)ccn2)CC1 +448199,CN1CCN(c2nccc(C(=O)O)c2)CC1,220.10915,[M-H]-,20.0,val,CN1CCN(c2cc(C(=O)O)ccn2)CC1 +448200,CN1CCN(c2nccc(C(=O)O)c2)CC1,220.10915,[M-H]-,30.0,val,CN1CCN(c2cc(C(=O)O)ccn2)CC1 +448201,CN1CCN(c2nccc(C(=O)O)c2)CC1,220.10915,[M-H]-,20.0,val,CN1CCN(c2cc(C(=O)O)ccn2)CC1 +448202,CN1CCN(c2nccc(C(=O)O)c2)CC1,220.10915,[M-H]-,30.0,val,CN1CCN(c2cc(C(=O)O)ccn2)CC1 +448203,CN1CCN(c2nccc(C(=O)O)c2)CC1,220.10915,[M-H]-,20.0,val,CN1CCN(c2cc(C(=O)O)ccn2)CC1 +448204,O=C(O)c1cc(N2CCCNCC2)ncc1,222.1237,[M+H]+,20.0,val,O=C(O)c1ccnc(N2CCCNCC2)c1 +448205,O=C(O)c1cc(N2CCCNCC2)ncc1,222.1237,[M+H]+,20.0,val,O=C(O)c1ccnc(N2CCCNCC2)c1 +448206,O=C(O)c1cc(N2CCCNCC2)ncc1,222.1237,[M+H]+,60.0,val,O=C(O)c1ccnc(N2CCCNCC2)c1 +448207,O=C(O)c1cc(N2CCCNCC2)ncc1,222.1237,[M+H]+,30.0,val,O=C(O)c1ccnc(N2CCCNCC2)c1 +448208,O=C(O)c1cc(N2CCCNCC2)ncc1,222.1237,[M+H]+,20.0,val,O=C(O)c1ccnc(N2CCCNCC2)c1 +448209,O=C(O)c1cc(N2CCCNCC2)ncc1,222.1237,[M+H]+,60.0,val,O=C(O)c1ccnc(N2CCCNCC2)c1 +448210,O=C(O)c1cc(N2CCCNCC2)ncc1,222.1237,[M+H]+,30.0,val,O=C(O)c1ccnc(N2CCCNCC2)c1 +448211,O=C(O)c1cc(N2CCCNCC2)ncc1,222.1237,[M+H]+,20.0,val,O=C(O)c1ccnc(N2CCCNCC2)c1 +448212,CN1CCN(c2nccc(C(=O)O)c2)CC1,222.1237,[M+H]+,20.0,val,CN1CCN(c2cc(C(=O)O)ccn2)CC1 +448213,CN1CCN(c2nccc(C(=O)O)c2)CC1,222.1237,[M+H]+,20.0,val,CN1CCN(c2cc(C(=O)O)ccn2)CC1 +448214,CN1CCN(c2nccc(C(=O)O)c2)CC1,222.1237,[M+H]+,60.0,val,CN1CCN(c2cc(C(=O)O)ccn2)CC1 +448215,CN1CCN(c2nccc(C(=O)O)c2)CC1,222.1237,[M+H]+,30.0,val,CN1CCN(c2cc(C(=O)O)ccn2)CC1 +448216,CN1CCN(c2nccc(C(=O)O)c2)CC1,222.1237,[M+H]+,20.0,val,CN1CCN(c2cc(C(=O)O)ccn2)CC1 +448217,O=C(O)c1cnc(N2CCCNCC2)cc1,222.1237,[M+H]+,20.0,val,O=C(O)c1ccc(N2CCCNCC2)nc1 +448218,O=C(O)c1cnc(N2CCCNCC2)cc1,222.1237,[M+H]+,20.0,val,O=C(O)c1ccc(N2CCCNCC2)nc1 +448219,O=C(O)c1cnc(N2CCCNCC2)cc1,222.1237,[M+H]+,60.0,val,O=C(O)c1ccc(N2CCCNCC2)nc1 +448220,O=C(O)c1cnc(N2CCCNCC2)cc1,222.1237,[M+H]+,30.0,val,O=C(O)c1ccc(N2CCCNCC2)nc1 +448221,O=C(O)c1cnc(N2CCCNCC2)cc1,222.1237,[M+H]+,20.0,val,O=C(O)c1ccc(N2CCCNCC2)nc1 +448222,O=C(O)c1cnc(N2CCCNCC2)cc1,222.1237,[M+H]+,60.0,val,O=C(O)c1ccc(N2CCCNCC2)nc1 +448223,O=C(O)c1cnc(N2CCCNCC2)cc1,222.1237,[M+H]+,30.0,val,O=C(O)c1ccc(N2CCCNCC2)nc1 +448224,O=C(O)c1cnc(N2CCCNCC2)cc1,222.1237,[M+H]+,20.0,val,O=C(O)c1ccc(N2CCCNCC2)nc1 +448225,O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCCNCC1,286.0856,[M+H]+,20.0,val,O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCCNCC1 +448226,O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCCNCC1,286.0856,[M+H]+,20.0,val,O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCCNCC1 +448227,O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCCNCC1,286.0856,[M+H]+,60.0,val,O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCCNCC1 +448228,O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCCNCC1,286.0856,[M+H]+,20.0,val,O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCCNCC1 +448229,O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCCNCC1,286.0856,[M+H]+,45.0,val,O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCCNCC1 +448230,O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCCNCC1,286.0856,[M+H]+,60.0,val,O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCCNCC1 +448231,O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCCNCC1,286.0856,[M+H]+,20.0,val,O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCCNCC1 +448232,O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCCNCC1,286.0856,[M+H]+,45.0,val,O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCCNCC1 +448233,CC(=O)Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1,284.08881,[M-H]-,20.0,val,CC(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1 +448234,CC(=O)Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1,284.08881,[M-H]-,20.0,val,CC(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1 +448235,CC(=O)Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1,284.08881,[M-H]-,60.0,val,CC(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1 +448236,CC(=O)Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1,284.08881,[M-H]-,30.0,val,CC(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1 +448237,CC(=O)Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1,284.08881,[M-H]-,20.0,val,CC(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1 +448238,CC(=O)Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1,284.08881,[M-H]-,60.0,val,CC(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1 +448239,CC(=O)Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1,284.08881,[M-H]-,30.0,val,CC(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1 +448240,CC(=O)Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1,284.08881,[M-H]-,20.0,val,CC(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1 +448241,CC(=O)Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1,320.06549,[M+Cl]-,20.0,val,CC(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1 +448242,CC(=O)Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1,320.06549,[M+Cl]-,20.0,val,CC(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1 +448243,CC(=O)Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1,320.06549,[M+Cl]-,60.0,val,CC(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1 +448244,CC(=O)Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1,320.06549,[M+Cl]-,15.0,val,CC(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1 +448245,CC(=O)Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1,320.06549,[M+Cl]-,20.0,val,CC(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1 +448246,CC(=O)Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1,330.09429,[M+FA]-,20.0,val,CC(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1 +448247,CC(=O)Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1,330.09429,[M+FA]-,20.0,val,CC(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1 +448248,CC(=O)Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1,330.09429,[M+FA]-,60.0,val,CC(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1 +448249,CC(=O)Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1,330.09429,[M+FA]-,15.0,val,CC(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1 +448250,CC(=O)Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1,330.09429,[M+FA]-,20.0,val,CC(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1 +448251,CC(=O)Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1,286.10336,[M+H]+,20.0,val,CC(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1 +448252,CC(=O)Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1,286.10336,[M+H]+,20.0,val,CC(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1 +448253,CC(=O)Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1,286.10336,[M+H]+,60.0,val,CC(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1 +448254,CC(=O)Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1,286.10336,[M+H]+,15.0,val,CC(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1 +448255,CC(=O)Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1,286.10336,[M+H]+,20.0,val,CC(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1 +448256,CC(C)c1nc2c(CC(C(=O)O)CC2)[nH]1,207.1139,[M-H]-,20.0,val,CC(C)c1nc2c([nH]1)CC(C(=O)O)CC2 +448257,CC(C)c1nc2c(CC(C(=O)O)CC2)[nH]1,207.1139,[M-H]-,20.0,val,CC(C)c1nc2c([nH]1)CC(C(=O)O)CC2 +448258,CC(C)c1nc2c(CC(C(=O)O)CC2)[nH]1,207.1139,[M-H]-,60.0,val,CC(C)c1nc2c([nH]1)CC(C(=O)O)CC2 +448259,CC(C)c1nc2c(CC(C(=O)O)CC2)[nH]1,207.1139,[M-H]-,30.0,val,CC(C)c1nc2c([nH]1)CC(C(=O)O)CC2 +448260,CC(C)c1nc2c(CC(C(=O)O)CC2)[nH]1,207.1139,[M-H]-,20.0,val,CC(C)c1nc2c([nH]1)CC(C(=O)O)CC2 +448261,CC(C)c1nc2c(CC(C(=O)O)CC2)[nH]1,207.1139,[M-H]-,60.0,val,CC(C)c1nc2c([nH]1)CC(C(=O)O)CC2 +448262,CC(C)c1nc2c(CC(C(=O)O)CC2)[nH]1,207.1139,[M-H]-,30.0,val,CC(C)c1nc2c([nH]1)CC(C(=O)O)CC2 +448263,CC(C)c1nc2c(CC(C(=O)O)CC2)[nH]1,207.1139,[M-H]-,20.0,val,CC(C)c1nc2c([nH]1)CC(C(=O)O)CC2 +448264,CC(C)(C)n1nc(C(=O)O)cc1C1CC1,209.12845,[M+H]+,20.0,val,CC(C)(C)n1nc(C(=O)O)cc1C1CC1 +448265,CC(C)(C)n1nc(C(=O)O)cc1C1CC1,209.12845,[M+H]+,20.0,val,CC(C)(C)n1nc(C(=O)O)cc1C1CC1 +448266,CC(C)(C)n1nc(C(=O)O)cc1C1CC1,209.12845,[M+H]+,60.0,val,CC(C)(C)n1nc(C(=O)O)cc1C1CC1 +448267,CC(C)(C)n1nc(C(=O)O)cc1C1CC1,209.12845,[M+H]+,15.0,val,CC(C)(C)n1nc(C(=O)O)cc1C1CC1 +448268,CC(C)(C)n1nc(C(=O)O)cc1C1CC1,209.12845,[M+H]+,20.0,val,CC(C)(C)n1nc(C(=O)O)cc1C1CC1 +448269,CC(C)(C)n1nc(C(=O)O)cc1C1CC1,209.12845,[M+H]+,60.0,val,CC(C)(C)n1nc(C(=O)O)cc1C1CC1 +448270,CC(C)(C)n1nc(C(=O)O)cc1C1CC1,209.12845,[M+H]+,15.0,val,CC(C)(C)n1nc(C(=O)O)cc1C1CC1 +448271,CC(C)(C)n1nc(C(=O)O)cc1C1CC1,209.12845,[M+H]+,20.0,val,CC(C)(C)n1nc(C(=O)O)cc1C1CC1 +448272,CC(C)(C)n1nc(C(=O)O)cc1C1CC1,231.1104,[M+Na]+,20.0,val,CC(C)(C)n1nc(C(=O)O)cc1C1CC1 +448273,CC(C)(C)n1nc(C(=O)O)cc1C1CC1,231.1104,[M+Na]+,20.0,val,CC(C)(C)n1nc(C(=O)O)cc1C1CC1 +448274,CC(C)(C)n1nc(C(=O)O)cc1C1CC1,231.1104,[M+Na]+,60.0,val,CC(C)(C)n1nc(C(=O)O)cc1C1CC1 +448275,CC(C)(C)n1nc(C(=O)O)cc1C1CC1,231.1104,[M+Na]+,30.0,val,CC(C)(C)n1nc(C(=O)O)cc1C1CC1 +448276,CC(C)(C)n1nc(C(=O)O)cc1C1CC1,231.1104,[M+Na]+,20.0,val,CC(C)(C)n1nc(C(=O)O)cc1C1CC1 +448277,Cc1c(C(=O)O)cnn1C1CCCCC1,209.12845,[M+H]+,20.0,val,Cc1c(C(=O)O)cnn1C1CCCCC1 +448278,Cc1c(C(=O)O)cnn1C1CCCCC1,209.12845,[M+H]+,20.0,val,Cc1c(C(=O)O)cnn1C1CCCCC1 +448279,Cc1c(C(=O)O)cnn1C1CCCCC1,209.12845,[M+H]+,60.0,val,Cc1c(C(=O)O)cnn1C1CCCCC1 +448280,Cc1c(C(=O)O)cnn1C1CCCCC1,209.12845,[M+H]+,30.0,val,Cc1c(C(=O)O)cnn1C1CCCCC1 +448281,Cc1c(C(=O)O)cnn1C1CCCCC1,209.12845,[M+H]+,20.0,val,Cc1c(C(=O)O)cnn1C1CCCCC1 +448282,Cc1c(C(=O)O)cnn1C1CCCCC1,209.12845,[M+H]+,60.0,val,Cc1c(C(=O)O)cnn1C1CCCCC1 +448283,Cc1c(C(=O)O)cnn1C1CCCCC1,209.12845,[M+H]+,30.0,val,Cc1c(C(=O)O)cnn1C1CCCCC1 +448284,Cc1c(C(=O)O)cnn1C1CCCCC1,209.12845,[M+H]+,20.0,val,Cc1c(C(=O)O)cnn1C1CCCCC1 +448285,Cn1cc(C(=O)O)c(C2CCCCC2)n1,209.12845,[M+H]+,20.0,val,Cn1cc(C(=O)O)c(C2CCCCC2)n1 +448286,Cn1cc(C(=O)O)c(C2CCCCC2)n1,209.12845,[M+H]+,20.0,val,Cn1cc(C(=O)O)c(C2CCCCC2)n1 +448287,Cn1cc(C(=O)O)c(C2CCCCC2)n1,209.12845,[M+H]+,60.0,val,Cn1cc(C(=O)O)c(C2CCCCC2)n1 +448288,Cn1cc(C(=O)O)c(C2CCCCC2)n1,209.12845,[M+H]+,20.0,val,Cn1cc(C(=O)O)c(C2CCCCC2)n1 +448289,Cn1cc(C(=O)O)c(C2CCCCC2)n1,209.12845,[M+H]+,45.0,val,Cn1cc(C(=O)O)c(C2CCCCC2)n1 +448290,Cn1cc(C(=O)O)c(C2CCCCC2)n1,209.12845,[M+H]+,60.0,val,Cn1cc(C(=O)O)c(C2CCCCC2)n1 +448291,Cn1cc(C(=O)O)c(C2CCCCC2)n1,209.12845,[M+H]+,20.0,val,Cn1cc(C(=O)O)c(C2CCCCC2)n1 +448292,Cn1cc(C(=O)O)c(C2CCCCC2)n1,209.12845,[M+H]+,45.0,val,Cn1cc(C(=O)O)c(C2CCCCC2)n1 +448293,Cc1cc(C(=O)O)nn1C1CCCCC1,191.11789,[M+H-H2O]+,20.0,val,Cc1cc(C(=O)O)nn1C1CCCCC1 +448294,Cc1cc(C(=O)O)nn1C1CCCCC1,191.11789,[M+H-H2O]+,20.0,val,Cc1cc(C(=O)O)nn1C1CCCCC1 +448295,Cc1cc(C(=O)O)nn1C1CCCCC1,191.11789,[M+H-H2O]+,60.0,val,Cc1cc(C(=O)O)nn1C1CCCCC1 +448296,Cc1cc(C(=O)O)nn1C1CCCCC1,191.11789,[M+H-H2O]+,30.0,val,Cc1cc(C(=O)O)nn1C1CCCCC1 +448297,Cc1cc(C(=O)O)nn1C1CCCCC1,191.11789,[M+H-H2O]+,20.0,val,Cc1cc(C(=O)O)nn1C1CCCCC1 +448298,Cc1cc(C(=O)O)nn1C1CCCCC1,209.12845,[M+H]+,20.0,val,Cc1cc(C(=O)O)nn1C1CCCCC1 +448299,Cc1cc(C(=O)O)nn1C1CCCCC1,209.12845,[M+H]+,20.0,val,Cc1cc(C(=O)O)nn1C1CCCCC1 +448300,Cc1cc(C(=O)O)nn1C1CCCCC1,209.12845,[M+H]+,30.0,val,Cc1cc(C(=O)O)nn1C1CCCCC1 +448301,Cc1cc(C(=O)O)nn1C1CCCCC1,209.12845,[M+H]+,60.0,val,Cc1cc(C(=O)O)nn1C1CCCCC1 +448302,Cc1cc(C(=O)O)nn1C1CCCCC1,209.12845,[M+H]+,20.0,val,Cc1cc(C(=O)O)nn1C1CCCCC1 +448303,Cc1cc(C(=O)O)nn1C1CCCCC1,209.12845,[M+H]+,45.0,val,Cc1cc(C(=O)O)nn1C1CCCCC1 +448304,Cc1cc(C(=O)O)nn1C1CCCCC1,209.12845,[M+H]+,30.0,val,Cc1cc(C(=O)O)nn1C1CCCCC1 +448305,Cc1cc(C(=O)O)nn1C1CCCCC1,209.12845,[M+H]+,60.0,val,Cc1cc(C(=O)O)nn1C1CCCCC1 +448306,Cc1cc(C(=O)O)nn1C1CCCCC1,209.12845,[M+H]+,20.0,val,Cc1cc(C(=O)O)nn1C1CCCCC1 +448307,Cc1cc(C(=O)O)nn1C1CCCCC1,231.1104,[M+Na]+,20.0,val,Cc1cc(C(=O)O)nn1C1CCCCC1 +448308,Cc1cc(C(=O)O)nn1C1CCCCC1,231.1104,[M+Na]+,20.0,val,Cc1cc(C(=O)O)nn1C1CCCCC1 +448309,Cc1cc(C(=O)O)nn1C1CCCCC1,231.1104,[M+Na]+,60.0,val,Cc1cc(C(=O)O)nn1C1CCCCC1 +448310,Cc1cc(C(=O)O)nn1C1CCCCC1,231.1104,[M+Na]+,30.0,val,Cc1cc(C(=O)O)nn1C1CCCCC1 +448311,Cc1cc(C(=O)O)nn1C1CCCCC1,231.1104,[M+Na]+,20.0,val,Cc1cc(C(=O)O)nn1C1CCCCC1 +448312,CC(C)c1nc2c(CC(C(=O)O)CC2)[nH]1,209.12845,[M+H]+,20.0,val,CC(C)c1nc2c([nH]1)CC(C(=O)O)CC2 +448313,CC(C)c1nc2c(CC(C(=O)O)CC2)[nH]1,209.12845,[M+H]+,20.0,val,CC(C)c1nc2c([nH]1)CC(C(=O)O)CC2 +448314,CC(C)c1nc2c(CC(C(=O)O)CC2)[nH]1,209.12845,[M+H]+,60.0,val,CC(C)c1nc2c([nH]1)CC(C(=O)O)CC2 +448315,CC(C)c1nc2c(CC(C(=O)O)CC2)[nH]1,209.12845,[M+H]+,20.0,val,CC(C)c1nc2c([nH]1)CC(C(=O)O)CC2 +448316,CC(C)c1nc2c(CC(C(=O)O)CC2)[nH]1,209.12845,[M+H]+,45.0,val,CC(C)c1nc2c([nH]1)CC(C(=O)O)CC2 +448317,CC(C)c1nc2c(CC(C(=O)O)CC2)[nH]1,209.12845,[M+H]+,60.0,val,CC(C)c1nc2c([nH]1)CC(C(=O)O)CC2 +448318,CC(C)c1nc2c(CC(C(=O)O)CC2)[nH]1,209.12845,[M+H]+,20.0,val,CC(C)c1nc2c([nH]1)CC(C(=O)O)CC2 +448319,CC(C)c1nc2c(CC(C(=O)O)CC2)[nH]1,209.12845,[M+H]+,45.0,val,CC(C)c1nc2c([nH]1)CC(C(=O)O)CC2 +448320,CCc1c(C(=O)O)cnn1C1CCCC1,209.12845,[M+H]+,20.0,val,CCc1c(C(=O)O)cnn1C1CCCC1 +448321,CCc1c(C(=O)O)cnn1C1CCCC1,209.12845,[M+H]+,20.0,val,CCc1c(C(=O)O)cnn1C1CCCC1 +448322,CCc1c(C(=O)O)cnn1C1CCCC1,209.12845,[M+H]+,60.0,val,CCc1c(C(=O)O)cnn1C1CCCC1 +448323,CCc1c(C(=O)O)cnn1C1CCCC1,209.12845,[M+H]+,30.0,val,CCc1c(C(=O)O)cnn1C1CCCC1 +448324,CCc1c(C(=O)O)cnn1C1CCCC1,209.12845,[M+H]+,20.0,val,CCc1c(C(=O)O)cnn1C1CCCC1 +448325,CCc1c(C(=O)O)cnn1C1CCCC1,209.12845,[M+H]+,60.0,val,CCc1c(C(=O)O)cnn1C1CCCC1 +448326,CCc1c(C(=O)O)cnn1C1CCCC1,209.12845,[M+H]+,30.0,val,CCc1c(C(=O)O)cnn1C1CCCC1 +448327,CCc1c(C(=O)O)cnn1C1CCCC1,209.12845,[M+H]+,20.0,val,CCc1c(C(=O)O)cnn1C1CCCC1 +448328,Cc1nn2c(S(=O)(=O)N3CCCCC3)c(C)nc2s1,301.07874,[M+H]+,20.0,val,Cc1nn2c(S(=O)(=O)N3CCCCC3)c(C)nc2s1 +448329,Cc1nn2c(S(=O)(=O)N3CCCCC3)c(C)nc2s1,301.07874,[M+H]+,20.0,val,Cc1nn2c(S(=O)(=O)N3CCCCC3)c(C)nc2s1 +448330,Cc1nn2c(S(=O)(=O)N3CCCCC3)c(C)nc2s1,301.07874,[M+H]+,45.0,val,Cc1nn2c(S(=O)(=O)N3CCCCC3)c(C)nc2s1 +448331,Cc1nn2c(S(=O)(=O)N3CCCCC3)c(C)nc2s1,301.07874,[M+H]+,60.0,val,Cc1nn2c(S(=O)(=O)N3CCCCC3)c(C)nc2s1 +448332,Cc1nn2c(S(=O)(=O)N3CCCCC3)c(C)nc2s1,301.07874,[M+H]+,20.0,val,Cc1nn2c(S(=O)(=O)N3CCCCC3)c(C)nc2s1 +448333,Cc1nn2c(S(=O)(=O)N3CCCCC3)c(C)nc2s1,318.10529,[M+NH4]+,20.0,val,Cc1nn2c(S(=O)(=O)N3CCCCC3)c(C)nc2s1 +448334,Cc1nn2c(S(=O)(=O)N3CCCCC3)c(C)nc2s1,318.10529,[M+NH4]+,20.0,val,Cc1nn2c(S(=O)(=O)N3CCCCC3)c(C)nc2s1 +448335,Cc1nn2c(S(=O)(=O)N3CCCCC3)c(C)nc2s1,318.10529,[M+NH4]+,45.0,val,Cc1nn2c(S(=O)(=O)N3CCCCC3)c(C)nc2s1 +448336,Cc1nn2c(S(=O)(=O)N3CCCCC3)c(C)nc2s1,318.10529,[M+NH4]+,60.0,val,Cc1nn2c(S(=O)(=O)N3CCCCC3)c(C)nc2s1 +448337,Cc1nn2c(S(=O)(=O)N3CCCCC3)c(C)nc2s1,318.10529,[M+NH4]+,20.0,val,Cc1nn2c(S(=O)(=O)N3CCCCC3)c(C)nc2s1 +448338,Nc1nn(CC(=O)NC2CCCCC2)cc1Br,301.06585,[M+H]+,20.0,val,Nc1nn(CC(=O)NC2CCCCC2)cc1Br +448339,Nc1nn(CC(=O)NC2CCCCC2)cc1Br,301.06585,[M+H]+,20.0,val,Nc1nn(CC(=O)NC2CCCCC2)cc1Br +448340,Nc1nn(CC(=O)NC2CCCCC2)cc1Br,301.06585,[M+H]+,30.0,val,Nc1nn(CC(=O)NC2CCCCC2)cc1Br +448341,Nc1nn(CC(=O)NC2CCCCC2)cc1Br,301.06585,[M+H]+,60.0,val,Nc1nn(CC(=O)NC2CCCCC2)cc1Br +448342,Nc1nn(CC(=O)NC2CCCCC2)cc1Br,301.06585,[M+H]+,20.0,val,Nc1nn(CC(=O)NC2CCCCC2)cc1Br +448343,Nc1nn(CC(=O)NC2CCCCC2)cc1Br,301.06585,[M+H]+,30.0,val,Nc1nn(CC(=O)NC2CCCCC2)cc1Br +448344,Nc1nn(CC(=O)NC2CCCCC2)cc1Br,301.06585,[M+H]+,60.0,val,Nc1nn(CC(=O)NC2CCCCC2)cc1Br +448345,Nc1nn(CC(=O)NC2CCCCC2)cc1Br,301.06585,[M+H]+,20.0,val,Nc1nn(CC(=O)NC2CCCCC2)cc1Br +448346,CCN1CCN(C(=O)c2nn(C)cc2Br)CC1,301.06585,[M+H]+,20.0,val,CCN1CCN(C(=O)c2nn(C)cc2Br)CC1 +448347,CCN1CCN(C(=O)c2nn(C)cc2Br)CC1,301.06585,[M+H]+,20.0,val,CCN1CCN(C(=O)c2nn(C)cc2Br)CC1 +448348,CCN1CCN(C(=O)c2nn(C)cc2Br)CC1,301.06585,[M+H]+,30.0,val,CCN1CCN(C(=O)c2nn(C)cc2Br)CC1 +448349,CCN1CCN(C(=O)c2nn(C)cc2Br)CC1,301.06585,[M+H]+,60.0,val,CCN1CCN(C(=O)c2nn(C)cc2Br)CC1 +448350,CCN1CCN(C(=O)c2nn(C)cc2Br)CC1,301.06585,[M+H]+,20.0,val,CCN1CCN(C(=O)c2nn(C)cc2Br)CC1 +448351,CCN1CCN(C(=O)c2nn(C)cc2Br)CC1,301.06585,[M+H]+,20.0,val,CCN1CCN(C(=O)c2nn(C)cc2Br)CC1 +448352,CCN1CCN(C(=O)c2nn(C)cc2Br)CC1,301.06585,[M+H]+,60.0,val,CCN1CCN(C(=O)c2nn(C)cc2Br)CC1 +448353,COP(=O)(OC)OC(c1ccc(Cl)cc1)P(=O)(OC)OC,359.02108,[M+H]+,20.0,val,COP(=O)(OC)OC(c1ccc(Cl)cc1)P(=O)(OC)OC +448354,COP(=O)(OC)OC(c1ccc(Cl)cc1)P(=O)(OC)OC,359.02108,[M+H]+,20.0,val,COP(=O)(OC)OC(c1ccc(Cl)cc1)P(=O)(OC)OC +448355,COP(=O)(OC)OC(c1ccc(Cl)cc1)P(=O)(OC)OC,359.02108,[M+H]+,60.0,val,COP(=O)(OC)OC(c1ccc(Cl)cc1)P(=O)(OC)OC +448356,COP(=O)(OC)OC(c1ccc(Cl)cc1)P(=O)(OC)OC,359.02108,[M+H]+,15.0,val,COP(=O)(OC)OC(c1ccc(Cl)cc1)P(=O)(OC)OC +448357,COP(=O)(OC)OC(c1ccc(Cl)cc1)P(=O)(OC)OC,359.02108,[M+H]+,20.0,val,COP(=O)(OC)OC(c1ccc(Cl)cc1)P(=O)(OC)OC +448358,CCOC(=O)c1c(C)[nH]nc1S(=O)(=O)N1CCOCC1,302.08162,[M-H]-,20.0,val,CCOC(=O)c1c(S(=O)(=O)N2CCOCC2)n[nH]c1C +448359,CCOC(=O)c1c(C)[nH]nc1S(=O)(=O)N1CCOCC1,302.08162,[M-H]-,20.0,val,CCOC(=O)c1c(S(=O)(=O)N2CCOCC2)n[nH]c1C +448360,CCOC(=O)c1c(C)[nH]nc1S(=O)(=O)N1CCOCC1,302.08162,[M-H]-,60.0,val,CCOC(=O)c1c(S(=O)(=O)N2CCOCC2)n[nH]c1C +448361,CCOC(=O)c1c(C)[nH]nc1S(=O)(=O)N1CCOCC1,302.08162,[M-H]-,20.0,val,CCOC(=O)c1c(S(=O)(=O)N2CCOCC2)n[nH]c1C +448362,CCOC(=O)c1c(C)[nH]nc1S(=O)(=O)N1CCOCC1,302.08162,[M-H]-,45.0,val,CCOC(=O)c1c(S(=O)(=O)N2CCOCC2)n[nH]c1C +448363,CCOC(=O)c1c(C)[nH]nc1S(=O)(=O)N1CCOCC1,302.08162,[M-H]-,60.0,val,CCOC(=O)c1c(S(=O)(=O)N2CCOCC2)n[nH]c1C +448364,CCOC(=O)c1c(C)[nH]nc1S(=O)(=O)N1CCOCC1,302.08162,[M-H]-,20.0,val,CCOC(=O)c1c(S(=O)(=O)N2CCOCC2)n[nH]c1C +448365,CCOC(=O)c1c(C)[nH]nc1S(=O)(=O)N1CCOCC1,302.08162,[M-H]-,45.0,val,CCOC(=O)c1c(S(=O)(=O)N2CCOCC2)n[nH]c1C +448366,CCOC(=O)c1c(C)[nH]nc1S(=O)(=O)N1CCOCC1,304.09617,[M+H]+,20.0,val,CCOC(=O)c1c(S(=O)(=O)N2CCOCC2)n[nH]c1C +448367,CCOC(=O)c1c(C)[nH]nc1S(=O)(=O)N1CCOCC1,304.09617,[M+H]+,20.0,val,CCOC(=O)c1c(S(=O)(=O)N2CCOCC2)n[nH]c1C +448368,CCOC(=O)c1c(C)[nH]nc1S(=O)(=O)N1CCOCC1,304.09617,[M+H]+,60.0,val,CCOC(=O)c1c(S(=O)(=O)N2CCOCC2)n[nH]c1C +448369,CCOC(=O)c1c(C)[nH]nc1S(=O)(=O)N1CCOCC1,304.09617,[M+H]+,15.0,val,CCOC(=O)c1c(S(=O)(=O)N2CCOCC2)n[nH]c1C +448370,CCOC(=O)c1c(C)[nH]nc1S(=O)(=O)N1CCOCC1,304.09617,[M+H]+,20.0,val,CCOC(=O)c1c(S(=O)(=O)N2CCOCC2)n[nH]c1C +448371,CCOC(=O)c1c(S(=O)(=O)N2CCOCC2)n[nH]c1C,302.08162,[M-H]-,20.0,val,CCOC(=O)c1c(S(=O)(=O)N2CCOCC2)n[nH]c1C +448372,CCOC(=O)c1c(S(=O)(=O)N2CCOCC2)n[nH]c1C,302.08162,[M-H]-,20.0,val,CCOC(=O)c1c(S(=O)(=O)N2CCOCC2)n[nH]c1C +448373,CCOC(=O)c1c(S(=O)(=O)N2CCOCC2)n[nH]c1C,302.08162,[M-H]-,45.0,val,CCOC(=O)c1c(S(=O)(=O)N2CCOCC2)n[nH]c1C +448374,CCOC(=O)c1c(S(=O)(=O)N2CCOCC2)n[nH]c1C,302.08162,[M-H]-,60.0,val,CCOC(=O)c1c(S(=O)(=O)N2CCOCC2)n[nH]c1C +448375,CCOC(=O)c1c(S(=O)(=O)N2CCOCC2)n[nH]c1C,302.08162,[M-H]-,20.0,val,CCOC(=O)c1c(S(=O)(=O)N2CCOCC2)n[nH]c1C +448376,CCOC(=O)c1c(S(=O)(=O)N2CCOCC2)n[nH]c1C,302.08162,[M-H]-,45.0,val,CCOC(=O)c1c(S(=O)(=O)N2CCOCC2)n[nH]c1C +448377,CCOC(=O)c1c(S(=O)(=O)N2CCOCC2)n[nH]c1C,302.08162,[M-H]-,60.0,val,CCOC(=O)c1c(S(=O)(=O)N2CCOCC2)n[nH]c1C +448378,CCOC(=O)c1c(S(=O)(=O)N2CCOCC2)n[nH]c1C,302.08162,[M-H]-,20.0,val,CCOC(=O)c1c(S(=O)(=O)N2CCOCC2)n[nH]c1C +448379,CCOC(=O)c1c(S(=O)(=O)N2CCOCC2)n[nH]c1C,338.05829,[M+Cl]-,20.0,val,CCOC(=O)c1c(S(=O)(=O)N2CCOCC2)n[nH]c1C +448380,CCOC(=O)c1c(S(=O)(=O)N2CCOCC2)n[nH]c1C,338.05829,[M+Cl]-,20.0,val,CCOC(=O)c1c(S(=O)(=O)N2CCOCC2)n[nH]c1C +448381,CCOC(=O)c1c(S(=O)(=O)N2CCOCC2)n[nH]c1C,338.05829,[M+Cl]-,60.0,val,CCOC(=O)c1c(S(=O)(=O)N2CCOCC2)n[nH]c1C +448382,CCOC(=O)c1c(S(=O)(=O)N2CCOCC2)n[nH]c1C,304.09617,[M+H]+,20.0,val,CCOC(=O)c1c(S(=O)(=O)N2CCOCC2)n[nH]c1C +448383,CCOC(=O)c1c(S(=O)(=O)N2CCOCC2)n[nH]c1C,304.09617,[M+H]+,20.0,val,CCOC(=O)c1c(S(=O)(=O)N2CCOCC2)n[nH]c1C +448384,CCOC(=O)c1c(S(=O)(=O)N2CCOCC2)n[nH]c1C,304.09617,[M+H]+,60.0,val,CCOC(=O)c1c(S(=O)(=O)N2CCOCC2)n[nH]c1C +448385,CCOC(=O)c1c(S(=O)(=O)N2CCOCC2)n[nH]c1C,304.09617,[M+H]+,15.0,val,CCOC(=O)c1c(S(=O)(=O)N2CCOCC2)n[nH]c1C +448386,CCOC(=O)c1c(S(=O)(=O)N2CCOCC2)n[nH]c1C,304.09617,[M+H]+,20.0,val,CCOC(=O)c1c(S(=O)(=O)N2CCOCC2)n[nH]c1C +448387,Cc1ccc(S(=O)(=O)NCC2(O)CCCC2)s1,274.05771,[M-H]-,20.0,val,Cc1ccc(S(=O)(=O)NCC2(O)CCCC2)s1 +448388,Cc1ccc(S(=O)(=O)NCC2(O)CCCC2)s1,274.05771,[M-H]-,20.0,val,Cc1ccc(S(=O)(=O)NCC2(O)CCCC2)s1 +448389,Cc1ccc(S(=O)(=O)NCC2(O)CCCC2)s1,274.05771,[M-H]-,60.0,val,Cc1ccc(S(=O)(=O)NCC2(O)CCCC2)s1 +448390,Cc1ccc(S(=O)(=O)NCC2(O)CCCC2)s1,274.05771,[M-H]-,20.0,val,Cc1ccc(S(=O)(=O)NCC2(O)CCCC2)s1 +448391,Cc1ccc(S(=O)(=O)NCC2(O)CCCC2)s1,274.05771,[M-H]-,45.0,val,Cc1ccc(S(=O)(=O)NCC2(O)CCCC2)s1 +448392,Cc1ccc(S(=O)(=O)NCC2(O)CCCC2)s1,258.0617,[M+H-H2O]+,20.0,val,Cc1ccc(S(=O)(=O)NCC2(O)CCCC2)s1 +448393,Cc1ccc(S(=O)(=O)NCC2(O)CCCC2)s1,258.0617,[M+H-H2O]+,20.0,val,Cc1ccc(S(=O)(=O)NCC2(O)CCCC2)s1 +448394,Cc1ccc(S(=O)(=O)NCC2(O)CCCC2)s1,258.0617,[M+H-H2O]+,60.0,val,Cc1ccc(S(=O)(=O)NCC2(O)CCCC2)s1 +448395,Cc1ccc(S(=O)(=O)NCC2(O)CCCC2)s1,258.0617,[M+H-H2O]+,30.0,val,Cc1ccc(S(=O)(=O)NCC2(O)CCCC2)s1 +448396,Cc1ccc(S(=O)(=O)NCC2(O)CCCC2)s1,258.0617,[M+H-H2O]+,20.0,val,Cc1ccc(S(=O)(=O)NCC2(O)CCCC2)s1 +448397,O=C(NS(=O)(=O)C1CCOC1)[C@H]1C[C@@H]1C1CC1,258.08055,[M-H]-,20.0,val,O=C(NS(=O)(=O)C1CCOC1)[C@H]1C[C@@H]1C1CC1 +448398,O=C(NS(=O)(=O)C1CCOC1)[C@H]1C[C@@H]1C1CC1,258.08055,[M-H]-,20.0,val,O=C(NS(=O)(=O)C1CCOC1)[C@H]1C[C@@H]1C1CC1 +448399,O=C(NS(=O)(=O)C1CCOC1)[C@H]1C[C@@H]1C1CC1,258.08055,[M-H]-,60.0,val,O=C(NS(=O)(=O)C1CCOC1)[C@H]1C[C@@H]1C1CC1 +448400,O=C(NS(=O)(=O)C1CCOC1)[C@H]1C[C@@H]1C1CC1,258.08055,[M-H]-,20.0,val,O=C(NS(=O)(=O)C1CCOC1)[C@H]1C[C@@H]1C1CC1 +448401,O=C(NS(=O)(=O)C1CCOC1)[C@H]1C[C@@H]1C1CC1,258.08055,[M-H]-,45.0,val,O=C(NS(=O)(=O)C1CCOC1)[C@H]1C[C@@H]1C1CC1 +448402,O=C(NS(=O)(=O)C1CCOC1)[C@H]1C[C@@H]1C1CC1,258.08055,[M-H]-,60.0,val,O=C(NS(=O)(=O)C1CCOC1)[C@H]1C[C@@H]1C1CC1 +448403,O=C(NS(=O)(=O)C1CCOC1)[C@H]1C[C@@H]1C1CC1,258.08055,[M-H]-,20.0,val,O=C(NS(=O)(=O)C1CCOC1)[C@H]1C[C@@H]1C1CC1 +448404,O=C(NS(=O)(=O)C1CCOC1)[C@H]1C[C@@H]1C1CC1,258.08055,[M-H]-,45.0,val,O=C(NS(=O)(=O)C1CCOC1)[C@H]1C[C@@H]1C1CC1 +448405,CCC(CC)CS(=O)(=O)NC(=O)c1ccco1,258.08055,[M-H]-,20.0,val,CCC(CC)CS(=O)(=O)NC(=O)c1ccco1 +448406,CCC(CC)CS(=O)(=O)NC(=O)c1ccco1,258.08055,[M-H]-,20.0,val,CCC(CC)CS(=O)(=O)NC(=O)c1ccco1 +448407,CCC(CC)CS(=O)(=O)NC(=O)c1ccco1,258.08055,[M-H]-,60.0,val,CCC(CC)CS(=O)(=O)NC(=O)c1ccco1 +448408,CCC(CC)CS(=O)(=O)NC(=O)c1ccco1,258.08055,[M-H]-,20.0,val,CCC(CC)CS(=O)(=O)NC(=O)c1ccco1 +448409,CCC(CC)CS(=O)(=O)NC(=O)c1ccco1,258.08055,[M-H]-,45.0,val,CCC(CC)CS(=O)(=O)NC(=O)c1ccco1 +448410,CCC(CC)CS(=O)(=O)NC(=O)c1ccco1,258.08055,[M-H]-,60.0,val,CCC(CC)CS(=O)(=O)NC(=O)c1ccco1 +448411,CCC(CC)CS(=O)(=O)NC(=O)c1ccco1,258.08055,[M-H]-,20.0,val,CCC(CC)CS(=O)(=O)NC(=O)c1ccco1 +448412,CCC(CC)CS(=O)(=O)NC(=O)c1ccco1,258.08055,[M-H]-,45.0,val,CCC(CC)CS(=O)(=O)NC(=O)c1ccco1 +448413,C=CCOC(=O)N1C[C@@H](SC(C)=O)C[C@H]1CO,260.0951,[M+H]+,20.0,val,C=CCOC(=O)N1C[C@@H](SC(C)=O)C[C@H]1CO +448414,C=CCOC(=O)N1C[C@@H](SC(C)=O)C[C@H]1CO,260.0951,[M+H]+,20.0,val,C=CCOC(=O)N1C[C@@H](SC(C)=O)C[C@H]1CO +448415,C=CCOC(=O)N1C[C@@H](SC(C)=O)C[C@H]1CO,260.0951,[M+H]+,60.0,val,C=CCOC(=O)N1C[C@@H](SC(C)=O)C[C@H]1CO +448416,C=CCOC(=O)N1C[C@@H](SC(C)=O)C[C@H]1CO,260.0951,[M+H]+,15.0,val,C=CCOC(=O)N1C[C@@H](SC(C)=O)C[C@H]1CO +448417,C=CCOC(=O)N1C[C@@H](SC(C)=O)C[C@H]1CO,260.0951,[M+H]+,20.0,val,C=CCOC(=O)N1C[C@@H](SC(C)=O)C[C@H]1CO +448418,CC(C)(C)OC(=O)N1CCC(C(=O)O)C1C(=O)O,258.09831,[M-H]-,20.0,val,CC(C)(C)OC(=O)N1CCC(C(=O)O)C1C(=O)O +448419,CC(C)(C)OC(=O)N1CCC(C(=O)O)C1C(=O)O,258.09831,[M-H]-,20.0,val,CC(C)(C)OC(=O)N1CCC(C(=O)O)C1C(=O)O +448420,CC(C)(C)OC(=O)N1CCC(C(=O)O)C1C(=O)O,258.09831,[M-H]-,60.0,val,CC(C)(C)OC(=O)N1CCC(C(=O)O)C1C(=O)O +448421,CC(C)(C)OC(=O)N1CCC(C(=O)O)C1C(=O)O,258.09831,[M-H]-,30.0,val,CC(C)(C)OC(=O)N1CCC(C(=O)O)C1C(=O)O +448422,CC(C)(C)OC(=O)N1CCC(C(=O)O)C1C(=O)O,258.09831,[M-H]-,20.0,val,CC(C)(C)OC(=O)N1CCC(C(=O)O)C1C(=O)O +448423,CCN(c1nc(N)c(C(=O)N=C(N)N)nc1Cl)C(C)C,298.11886,[M-H]-,20.0,val,CCN(c1nc(N)c(C(=O)N=C(N)N)nc1Cl)C(C)C +448424,CCN(c1nc(N)c(C(=O)N=C(N)N)nc1Cl)C(C)C,298.11886,[M-H]-,20.0,val,CCN(c1nc(N)c(C(=O)N=C(N)N)nc1Cl)C(C)C +448425,CCN(c1nc(N)c(C(=O)N=C(N)N)nc1Cl)C(C)C,298.11886,[M-H]-,60.0,val,CCN(c1nc(N)c(C(=O)N=C(N)N)nc1Cl)C(C)C +448426,CCN(c1nc(N)c(C(=O)N=C(N)N)nc1Cl)C(C)C,298.11886,[M-H]-,15.0,val,CCN(c1nc(N)c(C(=O)N=C(N)N)nc1Cl)C(C)C +448427,CCN(c1nc(N)c(C(=O)N=C(N)N)nc1Cl)C(C)C,298.11886,[M-H]-,20.0,val,CCN(c1nc(N)c(C(=O)N=C(N)N)nc1Cl)C(C)C +448428,CCN(c1nc(N)c(C(=O)N=C(N)N)nc1Cl)C(C)C,300.13341,[M+H]+,20.0,val,CCN(c1nc(N)c(C(=O)N=C(N)N)nc1Cl)C(C)C +448429,CCN(c1nc(N)c(C(=O)N=C(N)N)nc1Cl)C(C)C,300.13341,[M+H]+,20.0,val,CCN(c1nc(N)c(C(=O)N=C(N)N)nc1Cl)C(C)C +448430,CCN(c1nc(N)c(C(=O)N=C(N)N)nc1Cl)C(C)C,300.13341,[M+H]+,60.0,val,CCN(c1nc(N)c(C(=O)N=C(N)N)nc1Cl)C(C)C +448431,CCN(c1nc(N)c(C(=O)N=C(N)N)nc1Cl)C(C)C,300.13341,[M+H]+,30.0,val,CCN(c1nc(N)c(C(=O)N=C(N)N)nc1Cl)C(C)C +448432,CCN(c1nc(N)c(C(=O)N=C(N)N)nc1Cl)C(C)C,300.13341,[M+H]+,20.0,val,CCN(c1nc(N)c(C(=O)N=C(N)N)nc1Cl)C(C)C +448433,CCN(c1nc(N)c(C(=O)N=C(N)N)nc1Cl)C(C)C,300.13341,[M+H]+,20.0,val,CCN(c1nc(N)c(C(=O)N=C(N)N)nc1Cl)C(C)C +448434,CCN(c1nc(N)c(C(=O)N=C(N)N)nc1Cl)C(C)C,300.13341,[M+H]+,20.0,val,CCN(c1nc(N)c(C(=O)N=C(N)N)nc1Cl)C(C)C +448435,CCN(c1nc(N)c(C(=O)N=C(N)N)nc1Cl)C(C)C,300.13341,[M+H]+,60.0,val,CCN(c1nc(N)c(C(=O)N=C(N)N)nc1Cl)C(C)C +448436,CCN(c1nc(N)c(C(=O)N=C(N)N)nc1Cl)C(C)C,300.13341,[M+H]+,30.0,val,CCN(c1nc(N)c(C(=O)N=C(N)N)nc1Cl)C(C)C +448437,CCN(c1nc(N)c(C(=O)N=C(N)N)nc1Cl)C(C)C,300.13341,[M+H]+,20.0,val,CCN(c1nc(N)c(C(=O)N=C(N)N)nc1Cl)C(C)C +448438,CCN(c1nc(N)c(C(=O)N=C(N)N)nc1Cl)C(C)C,300.13341,[M+H]+,60.0,val,CCN(c1nc(N)c(C(=O)N=C(N)N)nc1Cl)C(C)C +448439,CCN(c1nc(N)c(C(=O)N=C(N)N)nc1Cl)C(C)C,300.13341,[M+H]+,30.0,val,CCN(c1nc(N)c(C(=O)N=C(N)N)nc1Cl)C(C)C +448440,CCN(c1nc(N)c(C(=O)N=C(N)N)nc1Cl)C(C)C,300.13341,[M+H]+,20.0,val,CCN(c1nc(N)c(C(=O)N=C(N)N)nc1Cl)C(C)C +448441,O=C(O)C1CCCN(C(=O)N2CCCC2)C1,225.12447,[M-H]-,20.0,val,O=C(O)C1CCCN(C(=O)N2CCCC2)C1 +448442,O=C(O)C1CCCN(C(=O)N2CCCC2)C1,225.12447,[M-H]-,20.0,val,O=C(O)C1CCCN(C(=O)N2CCCC2)C1 +448443,O=C(O)C1CCCN(C(=O)N2CCCC2)C1,225.12447,[M-H]-,30.0,val,O=C(O)C1CCCN(C(=O)N2CCCC2)C1 +448444,O=C(O)C1CCCN(C(=O)N2CCCC2)C1,225.12447,[M-H]-,20.0,val,O=C(O)C1CCCN(C(=O)N2CCCC2)C1 +448445,O=C(O)C1CCN(C(=O)N2CCCC2)CC1,227.13902,[M+H]+,20.0,val,O=C(O)C1CCN(C(=O)N2CCCC2)CC1 +448446,O=C(O)C1CCN(C(=O)N2CCCC2)CC1,227.13902,[M+H]+,20.0,val,O=C(O)C1CCN(C(=O)N2CCCC2)CC1 +448447,O=C(O)C1CCN(C(=O)N2CCCC2)CC1,227.13902,[M+H]+,30.0,val,O=C(O)C1CCN(C(=O)N2CCCC2)CC1 +448448,O=C(O)C1CCN(C(=O)N2CCCC2)CC1,227.13902,[M+H]+,60.0,val,O=C(O)C1CCN(C(=O)N2CCCC2)CC1 +448449,O=C(O)C1CCN(C(=O)N2CCCC2)CC1,227.13902,[M+H]+,15.0,val,O=C(O)C1CCN(C(=O)N2CCCC2)CC1 +448450,O=C(O)C1CCN(C(=O)N2CCCC2)CC1,227.13902,[M+H]+,20.0,val,O=C(O)C1CCN(C(=O)N2CCCC2)CC1 +448451,O=C(O)C1CCN(C(=O)N2CCCC2)CC1,227.13902,[M+H]+,60.0,val,O=C(O)C1CCN(C(=O)N2CCCC2)CC1 +448452,O=C(O)C1CCN(C(=O)N2CCCC2)CC1,227.13902,[M+H]+,20.0,val,O=C(O)C1CCN(C(=O)N2CCCC2)CC1 +448453,O=C(O)C1CCN(C(=O)N2CCCC2)CC1,249.12096,[M+Na]+,30.0,val,O=C(O)C1CCN(C(=O)N2CCCC2)CC1 +448454,O=C(O)C1CCN(C(=O)N2CCCC2)CC1,249.12096,[M+Na]+,30.0,val,O=C(O)C1CCN(C(=O)N2CCCC2)CC1 +448455,O=C(O)C1CCN(C(=O)N2CCCC2)CC1,249.12096,[M+Na]+,20.0,val,O=C(O)C1CCN(C(=O)N2CCCC2)CC1 +448456,O=C(O)C1CCN(C(=O)N2CCCC2)CC1,249.12096,[M+Na]+,60.0,val,O=C(O)C1CCN(C(=O)N2CCCC2)CC1 +448457,O=C(O)C1CCN(C(=O)N2CCCC2)CC1,249.12096,[M+Na]+,30.0,val,O=C(O)C1CCN(C(=O)N2CCCC2)CC1 +448458,O=C(O)C1CCCN(C(=O)N2CCCC2)C1,209.12846,[M+H-H2O]+,20.0,val,O=C(O)C1CCCN(C(=O)N2CCCC2)C1 +448459,O=C(O)C1CCCN(C(=O)N2CCCC2)C1,209.12846,[M+H-H2O]+,20.0,val,O=C(O)C1CCCN(C(=O)N2CCCC2)C1 +448460,O=C(O)C1CCCN(C(=O)N2CCCC2)C1,209.12846,[M+H-H2O]+,60.0,val,O=C(O)C1CCCN(C(=O)N2CCCC2)C1 +448461,O=C(O)C1CCCN(C(=O)N2CCCC2)C1,209.12846,[M+H-H2O]+,20.0,val,O=C(O)C1CCCN(C(=O)N2CCCC2)C1 +448462,O=C(O)C1CCCN(C(=O)N2CCCC2)C1,209.12846,[M+H-H2O]+,45.0,val,O=C(O)C1CCCN(C(=O)N2CCCC2)C1 +448463,O=C(O)C1CCCN(C(=O)N2CCCC2)C1,227.13902,[M+H]+,20.0,val,O=C(O)C1CCCN(C(=O)N2CCCC2)C1 +448464,O=C(O)C1CCCN(C(=O)N2CCCC2)C1,227.13902,[M+H]+,20.0,val,O=C(O)C1CCCN(C(=O)N2CCCC2)C1 +448465,O=C(O)C1CCCN(C(=O)N2CCCC2)C1,227.13902,[M+H]+,60.0,val,O=C(O)C1CCCN(C(=O)N2CCCC2)C1 +448466,O=C(O)C1CCCN(C(=O)N2CCCC2)C1,227.13902,[M+H]+,30.0,val,O=C(O)C1CCCN(C(=O)N2CCCC2)C1 +448467,O=C(O)C1CCCN(C(=O)N2CCCC2)C1,227.13902,[M+H]+,20.0,val,O=C(O)C1CCCN(C(=O)N2CCCC2)C1 +448468,O=C(O)C1CCCN(C(=O)N2CCCC2)C1,227.13902,[M+H]+,60.0,val,O=C(O)C1CCCN(C(=O)N2CCCC2)C1 +448469,O=C(O)C1CCCN(C(=O)N2CCCC2)C1,227.13902,[M+H]+,30.0,val,O=C(O)C1CCCN(C(=O)N2CCCC2)C1 +448470,O=C(O)C1CCCN(C(=O)N2CCCC2)C1,227.13902,[M+H]+,20.0,val,O=C(O)C1CCCN(C(=O)N2CCCC2)C1 +448471,C=CCSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O,289.08637,[M-H]-,20.0,val,C=CCSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O +448472,C=CCSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O,289.08637,[M-H]-,20.0,val,C=CCSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O +448473,C=CCSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O,289.08637,[M-H]-,60.0,val,C=CCSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O +448474,C=CCSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O,289.08637,[M-H]-,15.0,val,C=CCSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O +448475,C=CCSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O,289.08637,[M-H]-,20.0,val,C=CCSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O +448476,C=CCSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O,291.10092,[M+H]+,20.0,val,C=CCSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O +448477,C=CCSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O,291.10092,[M+H]+,20.0,val,C=CCSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O +448478,C=CCSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O,291.10092,[M+H]+,60.0,val,C=CCSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O +448479,C=CCSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O,291.10092,[M+H]+,15.0,val,C=CCSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O +448480,C=CCSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O,291.10092,[M+H]+,20.0,val,C=CCSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O +448481,CCC(=O)N1CCC(NS(=O)(=O)c2ccnn2C)C1,285.10269,[M-H]-,20.0,val,CCC(=O)N1CCC(NS(=O)(=O)c2ccnn2C)C1 +448482,CCC(=O)N1CCC(NS(=O)(=O)c2ccnn2C)C1,285.10269,[M-H]-,20.0,val,CCC(=O)N1CCC(NS(=O)(=O)c2ccnn2C)C1 +448483,CCC(=O)N1CCC(NS(=O)(=O)c2ccnn2C)C1,285.10269,[M-H]-,60.0,val,CCC(=O)N1CCC(NS(=O)(=O)c2ccnn2C)C1 +448484,CCC(=O)N1CCC(NS(=O)(=O)c2ccnn2C)C1,285.10269,[M-H]-,20.0,val,CCC(=O)N1CCC(NS(=O)(=O)c2ccnn2C)C1 +448485,CCC(=O)N1CCC(NS(=O)(=O)c2ccnn2C)C1,285.10269,[M-H]-,45.0,val,CCC(=O)N1CCC(NS(=O)(=O)c2ccnn2C)C1 +448486,CCC(=O)N1CCC(NS(=O)(=O)c2ccnn2C)C1,285.10269,[M-H]-,60.0,val,CCC(=O)N1CCC(NS(=O)(=O)c2ccnn2C)C1 +448487,CCC(=O)N1CCC(NS(=O)(=O)c2ccnn2C)C1,285.10269,[M-H]-,20.0,val,CCC(=O)N1CCC(NS(=O)(=O)c2ccnn2C)C1 +448488,CCC(=O)N1CCC(NS(=O)(=O)c2ccnn2C)C1,285.10269,[M-H]-,45.0,val,CCC(=O)N1CCC(NS(=O)(=O)c2ccnn2C)C1 +448489,CCC(=O)N1CCC(NS(=O)(=O)c2ccnn2C)C1,321.07936,[M+Cl]-,20.0,val,CCC(=O)N1CCC(NS(=O)(=O)c2ccnn2C)C1 +448490,CCC(=O)N1CCC(NS(=O)(=O)c2ccnn2C)C1,321.07936,[M+Cl]-,20.0,val,CCC(=O)N1CCC(NS(=O)(=O)c2ccnn2C)C1 +448491,CCC(=O)N1CCC(NS(=O)(=O)c2ccnn2C)C1,321.07936,[M+Cl]-,60.0,val,CCC(=O)N1CCC(NS(=O)(=O)c2ccnn2C)C1 +448492,CCC(=O)N1CCC(NS(=O)(=O)c2ccnn2C)C1,321.07936,[M+Cl]-,15.0,val,CCC(=O)N1CCC(NS(=O)(=O)c2ccnn2C)C1 +448493,CCC(=O)N1CCC(NS(=O)(=O)c2ccnn2C)C1,321.07936,[M+Cl]-,20.0,val,CCC(=O)N1CCC(NS(=O)(=O)c2ccnn2C)C1 +448494,CCC(=O)N1CCC(NS(=O)(=O)c2ccnn2C)C1,287.11724,[M+H]+,20.0,val,CCC(=O)N1CCC(NS(=O)(=O)c2ccnn2C)C1 +448495,CCC(=O)N1CCC(NS(=O)(=O)c2ccnn2C)C1,287.11724,[M+H]+,20.0,val,CCC(=O)N1CCC(NS(=O)(=O)c2ccnn2C)C1 +448496,CCC(=O)N1CCC(NS(=O)(=O)c2ccnn2C)C1,287.11724,[M+H]+,60.0,val,CCC(=O)N1CCC(NS(=O)(=O)c2ccnn2C)C1 +448497,CCC(=O)N1CCC(NS(=O)(=O)c2ccnn2C)C1,287.11724,[M+H]+,30.0,val,CCC(=O)N1CCC(NS(=O)(=O)c2ccnn2C)C1 +448498,CCC(=O)N1CCC(NS(=O)(=O)c2ccnn2C)C1,287.11724,[M+H]+,20.0,val,CCC(=O)N1CCC(NS(=O)(=O)c2ccnn2C)C1 +448499,C[N+](C)(C)CCc1ccc(O)cc1,180.13829,[M]+,20.0,val,C[N+](C)(C)CCc1ccc(O)cc1 +448500,C[N+](C)(C)CCc1ccc(O)cc1,180.13829,[M]+,20.0,val,C[N+](C)(C)CCc1ccc(O)cc1 +448501,C[N+](C)(C)CCc1ccc(O)cc1,180.13829,[M]+,60.0,val,C[N+](C)(C)CCc1ccc(O)cc1 +448502,C[N+](C)(C)CCc1ccc(O)cc1,180.13829,[M]+,30.0,val,C[N+](C)(C)CCc1ccc(O)cc1 +448503,C[N+](C)(C)CCc1ccc(O)cc1,180.13829,[M]+,20.0,val,C[N+](C)(C)CCc1ccc(O)cc1 +448504,C[N+](C)(C)CCc1ccc(O)cc1,180.13829,[M]+,30.0,val,C[N+](C)(C)CCc1ccc(O)cc1 +448505,C[N+](C)(C)CCc1ccc(O)cc1,180.13829,[M]+,60.0,val,C[N+](C)(C)CCc1ccc(O)cc1 +448506,C[N+](C)(C)CCc1ccc(O)cc1,180.13829,[M]+,20.0,val,C[N+](C)(C)CCc1ccc(O)cc1 +448507,Cc1noc(CS(=O)(=O)N2CCN(S(C)(=O)=O)[C@@H](C)C2)c1,336.06934,[M-H]-,20.0,val,Cc1cc(CS(=O)(=O)N2CCN(S(C)(=O)=O)[C@@H](C)C2)on1 +448508,Cc1noc(CS(=O)(=O)N2CCN(S(C)(=O)=O)[C@@H](C)C2)c1,336.06934,[M-H]-,20.0,val,Cc1cc(CS(=O)(=O)N2CCN(S(C)(=O)=O)[C@@H](C)C2)on1 +448509,Cc1noc(CS(=O)(=O)N2CCN(S(C)(=O)=O)[C@@H](C)C2)c1,336.06934,[M-H]-,60.0,val,Cc1cc(CS(=O)(=O)N2CCN(S(C)(=O)=O)[C@@H](C)C2)on1 +448510,Cc1noc(CS(=O)(=O)N2CCN(S(C)(=O)=O)[C@@H](C)C2)c1,336.06934,[M-H]-,30.0,val,Cc1cc(CS(=O)(=O)N2CCN(S(C)(=O)=O)[C@@H](C)C2)on1 +448511,Cc1noc(CS(=O)(=O)N2CCN(S(C)(=O)=O)[C@@H](C)C2)c1,336.06934,[M-H]-,20.0,val,Cc1cc(CS(=O)(=O)N2CCN(S(C)(=O)=O)[C@@H](C)C2)on1 +448512,Cc1noc(CS(=O)(=O)N2CCN(S(C)(=O)=O)[C@@H](C)C2)c1,336.06934,[M-H]-,60.0,val,Cc1cc(CS(=O)(=O)N2CCN(S(C)(=O)=O)[C@@H](C)C2)on1 +448513,Cc1noc(CS(=O)(=O)N2CCN(S(C)(=O)=O)[C@@H](C)C2)c1,336.06934,[M-H]-,30.0,val,Cc1cc(CS(=O)(=O)N2CCN(S(C)(=O)=O)[C@@H](C)C2)on1 +448514,Cc1noc(CS(=O)(=O)N2CCN(S(C)(=O)=O)[C@@H](C)C2)c1,336.06934,[M-H]-,20.0,val,Cc1cc(CS(=O)(=O)N2CCN(S(C)(=O)=O)[C@@H](C)C2)on1 +448515,Cc1noc(CS(=O)(=O)N2CCN(S(C)(=O)=O)[C@@H](C)C2)c1,338.08389,[M+H]+,20.0,val,Cc1cc(CS(=O)(=O)N2CCN(S(C)(=O)=O)[C@@H](C)C2)on1 +448516,Cc1noc(CS(=O)(=O)N2CCN(S(C)(=O)=O)[C@@H](C)C2)c1,338.08389,[M+H]+,20.0,val,Cc1cc(CS(=O)(=O)N2CCN(S(C)(=O)=O)[C@@H](C)C2)on1 +448517,Cc1noc(CS(=O)(=O)N2CCN(S(C)(=O)=O)[C@@H](C)C2)c1,338.08389,[M+H]+,60.0,val,Cc1cc(CS(=O)(=O)N2CCN(S(C)(=O)=O)[C@@H](C)C2)on1 +448518,Cc1noc(CS(=O)(=O)N2CCN(S(C)(=O)=O)[C@@H](C)C2)c1,338.08389,[M+H]+,30.0,val,Cc1cc(CS(=O)(=O)N2CCN(S(C)(=O)=O)[C@@H](C)C2)on1 +448519,Cc1noc(CS(=O)(=O)N2CCN(S(C)(=O)=O)[C@@H](C)C2)c1,338.08389,[M+H]+,20.0,val,Cc1cc(CS(=O)(=O)N2CCN(S(C)(=O)=O)[C@@H](C)C2)on1 +448520,O=C1NC(=O)/C(=C/c2cc3c(cc2)OC(F)(F)O3)S1,283.98346,[M-H]-,20.0,val,O=C1NC(=O)/C(=C/c2ccc3c(c2)OC(F)(F)O3)S1 +448521,O=C1NC(=O)/C(=C/c2cc3c(cc2)OC(F)(F)O3)S1,283.98346,[M-H]-,20.0,val,O=C1NC(=O)/C(=C/c2ccc3c(c2)OC(F)(F)O3)S1 +448522,O=C1NC(=O)/C(=C/c2cc3c(cc2)OC(F)(F)O3)S1,283.98346,[M-H]-,60.0,val,O=C1NC(=O)/C(=C/c2ccc3c(c2)OC(F)(F)O3)S1 +448523,O=C1NC(=O)/C(=C/c2cc3c(cc2)OC(F)(F)O3)S1,283.98346,[M-H]-,30.0,val,O=C1NC(=O)/C(=C/c2ccc3c(c2)OC(F)(F)O3)S1 +448524,O=C1NC(=O)/C(=C/c2cc3c(cc2)OC(F)(F)O3)S1,283.98346,[M-H]-,20.0,val,O=C1NC(=O)/C(=C/c2ccc3c(c2)OC(F)(F)O3)S1 +448525,N#Cc1c(-c2ccc(Br)cc2)[nH]c(=S)[nH]c1=O,305.93422,[M-H]-,20.0,val,N#Cc1c(-c2ccc(Br)cc2)[nH]c(=S)[nH]c1=O +448526,N#Cc1c(-c2ccc(Br)cc2)[nH]c(=S)[nH]c1=O,305.93422,[M-H]-,60.0,val,N#Cc1c(-c2ccc(Br)cc2)[nH]c(=S)[nH]c1=O +448527,N#Cc1c(-c2ccc(Br)cc2)[nH]c(=S)[nH]c1=O,305.93422,[M-H]-,30.0,val,N#Cc1c(-c2ccc(Br)cc2)[nH]c(=S)[nH]c1=O +448528,N#Cc1c(-c2ccc(Br)cc2)[nH]c(=S)[nH]c1=O,305.93422,[M-H]-,20.0,val,N#Cc1c(-c2ccc(Br)cc2)[nH]c(=S)[nH]c1=O +448529,N#Cc1c(-c2ccc(Br)cc2)[nH]c(=S)[nH]c1=O,305.93422,[M-H]-,20.0,val,N#Cc1c(-c2ccc(Br)cc2)[nH]c(=S)[nH]c1=O +448530,N#Cc1c(-c2ccc(Br)cc2)[nH]c(=S)[nH]c1=O,305.93422,[M-H]-,30.0,val,N#Cc1c(-c2ccc(Br)cc2)[nH]c(=S)[nH]c1=O +448531,N#Cc1c(-c2ccc(Br)cc2)[nH]c(=S)[nH]c1=O,305.93422,[M-H]-,60.0,val,N#Cc1c(-c2ccc(Br)cc2)[nH]c(=S)[nH]c1=O +448532,Cc1nnsc1C(=O)Nc1cc(C(F)(F)F)ccc1Cl,319.98777,[M-H]-,20.0,val,Cc1nnsc1C(=O)Nc1cc(C(F)(F)F)ccc1Cl +448533,Cc1nnsc1C(=O)Nc1cc(C(F)(F)F)ccc1Cl,319.98777,[M-H]-,20.0,val,Cc1nnsc1C(=O)Nc1cc(C(F)(F)F)ccc1Cl +448534,Cc1nnsc1C(=O)Nc1cc(C(F)(F)F)ccc1Cl,319.98777,[M-H]-,60.0,val,Cc1nnsc1C(=O)Nc1cc(C(F)(F)F)ccc1Cl +448535,Cc1nnsc1C(=O)Nc1cc(C(F)(F)F)ccc1Cl,319.98777,[M-H]-,30.0,val,Cc1nnsc1C(=O)Nc1cc(C(F)(F)F)ccc1Cl +448536,Cc1nnsc1C(=O)Nc1cc(C(F)(F)F)ccc1Cl,319.98777,[M-H]-,20.0,val,Cc1nnsc1C(=O)Nc1cc(C(F)(F)F)ccc1Cl +448537,Cc1nnsc1C(=O)Nc1cc(C(F)(F)F)ccc1Cl,319.98777,[M-H]-,30.0,val,Cc1nnsc1C(=O)Nc1cc(C(F)(F)F)ccc1Cl +448538,Cc1nnsc1C(=O)Nc1cc(C(F)(F)F)ccc1Cl,319.98777,[M-H]-,20.0,val,Cc1nnsc1C(=O)Nc1cc(C(F)(F)F)ccc1Cl +448539,Cc1nnsc1C(=O)Nc1cc(C(F)(F)F)ccc1Cl,319.98777,[M-H]-,60.0,val,Cc1nnsc1C(=O)Nc1cc(C(F)(F)F)ccc1Cl +448540,Cc1nnsc1C(=O)Nc1cc(C(F)(F)F)ccc1Cl,355.96445,[M+Cl]-,20.0,val,Cc1nnsc1C(=O)Nc1cc(C(F)(F)F)ccc1Cl +448541,Cc1nnsc1C(=O)Nc1cc(C(F)(F)F)ccc1Cl,355.96445,[M+Cl]-,20.0,val,Cc1nnsc1C(=O)Nc1cc(C(F)(F)F)ccc1Cl +448542,Cc1nnsc1C(=O)Nc1cc(C(F)(F)F)ccc1Cl,355.96445,[M+Cl]-,60.0,val,Cc1nnsc1C(=O)Nc1cc(C(F)(F)F)ccc1Cl +448543,Cc1nnsc1C(=O)Nc1cc(C(F)(F)F)ccc1Cl,355.96445,[M+Cl]-,15.0,val,Cc1nnsc1C(=O)Nc1cc(C(F)(F)F)ccc1Cl +448544,Cc1nnsc1C(=O)Nc1cc(C(F)(F)F)ccc1Cl,355.96445,[M+Cl]-,20.0,val,Cc1nnsc1C(=O)Nc1cc(C(F)(F)F)ccc1Cl +448545,O=C(O)c1cnc(-c2ccccc2Cl)nc1,233.01233,[M-H]-,20.0,val,O=C(O)c1cnc(-c2ccccc2Cl)nc1 +448546,O=C(O)c1cnc(-c2ccccc2Cl)nc1,233.01233,[M-H]-,20.0,val,O=C(O)c1cnc(-c2ccccc2Cl)nc1 +448547,O=C(O)c1cnc(-c2ccccc2Cl)nc1,233.01233,[M-H]-,60.0,val,O=C(O)c1cnc(-c2ccccc2Cl)nc1 +448548,O=C(O)c1cnc(-c2ccccc2Cl)nc1,233.01233,[M-H]-,15.0,val,O=C(O)c1cnc(-c2ccccc2Cl)nc1 +448549,O=C(O)c1cnc(-c2ccccc2Cl)nc1,233.01233,[M-H]-,20.0,val,O=C(O)c1cnc(-c2ccccc2Cl)nc1 +448550,O=C(O)c1cnc(-c2ccccc2Cl)nc1,233.01233,[M-H]-,60.0,val,O=C(O)c1cnc(-c2ccccc2Cl)nc1 +448551,O=C(O)c1cnc(-c2ccccc2Cl)nc1,233.01233,[M-H]-,15.0,val,O=C(O)c1cnc(-c2ccccc2Cl)nc1 +448552,O=C(O)c1cnc(-c2ccccc2Cl)nc1,233.01233,[M-H]-,20.0,val,O=C(O)c1cnc(-c2ccccc2Cl)nc1 +448553,O=C(O)c1ncnc(-c2ccccc2Cl)c1,233.01233,[M-H]-,15.0,val,O=C(O)c1cc(-c2ccccc2Cl)ncn1 +448554,O=C(O)c1ncnc(-c2ccccc2Cl)c1,233.01233,[M-H]-,15.0,val,O=C(O)c1cc(-c2ccccc2Cl)ncn1 +448555,O=C(O)c1ncnc(-c2ccccc2Cl)c1,233.01233,[M-H]-,20.0,val,O=C(O)c1cc(-c2ccccc2Cl)ncn1 +448556,O=C(O)c1ncnc(-c2ccccc2Cl)c1,233.01233,[M-H]-,15.0,val,O=C(O)c1cc(-c2ccccc2Cl)ncn1 +448557,O=C(O)c1ncnc(-c2ccccc2Cl)c1,235.02688,[M+H]+,20.0,val,O=C(O)c1cc(-c2ccccc2Cl)ncn1 +448558,O=C(O)c1ncnc(-c2ccccc2Cl)c1,235.02688,[M+H]+,20.0,val,O=C(O)c1cc(-c2ccccc2Cl)ncn1 +448559,O=C(O)c1ncnc(-c2ccccc2Cl)c1,235.02688,[M+H]+,60.0,val,O=C(O)c1cc(-c2ccccc2Cl)ncn1 +448560,O=C(O)c1ncnc(-c2ccccc2Cl)c1,235.02688,[M+H]+,30.0,val,O=C(O)c1cc(-c2ccccc2Cl)ncn1 +448561,O=C(O)c1ncnc(-c2ccccc2Cl)c1,235.02688,[M+H]+,20.0,val,O=C(O)c1cc(-c2ccccc2Cl)ncn1 +448562,O=C(O)c1ncnc(-c2ccccc2Cl)c1,235.02688,[M+H]+,60.0,val,O=C(O)c1cc(-c2ccccc2Cl)ncn1 +448563,O=C(O)c1ncnc(-c2ccccc2Cl)c1,235.02688,[M+H]+,30.0,val,O=C(O)c1cc(-c2ccccc2Cl)ncn1 +448564,O=C(O)c1ncnc(-c2ccccc2Cl)c1,235.02688,[M+H]+,20.0,val,O=C(O)c1cc(-c2ccccc2Cl)ncn1 +448565,O=C(O)c1cnc(-c2ccccc2Cl)nc1,235.02688,[M+H]+,20.0,val,O=C(O)c1cnc(-c2ccccc2Cl)nc1 +448566,O=C(O)c1cnc(-c2ccccc2Cl)nc1,235.02688,[M+H]+,20.0,val,O=C(O)c1cnc(-c2ccccc2Cl)nc1 +448567,O=C(O)c1cnc(-c2ccccc2Cl)nc1,235.02688,[M+H]+,60.0,val,O=C(O)c1cnc(-c2ccccc2Cl)nc1 +448568,O=C(O)c1cnc(-c2ccccc2Cl)nc1,235.02688,[M+H]+,20.0,val,O=C(O)c1cnc(-c2ccccc2Cl)nc1 +448569,O=C(O)c1cnc(-c2ccccc2Cl)nc1,235.02688,[M+H]+,45.0,val,O=C(O)c1cnc(-c2ccccc2Cl)nc1 +448570,O=C(O)c1cnc(-c2ccccc2Cl)nc1,235.02688,[M+H]+,60.0,val,O=C(O)c1cnc(-c2ccccc2Cl)nc1 +448571,O=C(O)c1cnc(-c2ccccc2Cl)nc1,235.02688,[M+H]+,20.0,val,O=C(O)c1cnc(-c2ccccc2Cl)nc1 +448572,O=C(O)c1cnc(-c2ccccc2Cl)nc1,235.02688,[M+H]+,45.0,val,O=C(O)c1cnc(-c2ccccc2Cl)nc1 +448573,O=C(O)c1nn(-c2ccccc2F)c(=O)cc1,233.03679,[M-H]-,20.0,val,O=C(O)c1ccc(=O)n(-c2ccccc2F)n1 +448574,O=C(O)c1nn(-c2ccccc2F)c(=O)cc1,233.03679,[M-H]-,20.0,val,O=C(O)c1ccc(=O)n(-c2ccccc2F)n1 +448575,O=C(O)c1nn(-c2ccccc2F)c(=O)cc1,233.03679,[M-H]-,60.0,val,O=C(O)c1ccc(=O)n(-c2ccccc2F)n1 +448576,O=C(O)c1nn(-c2ccccc2F)c(=O)cc1,233.03679,[M-H]-,15.0,val,O=C(O)c1ccc(=O)n(-c2ccccc2F)n1 +448577,O=C(O)c1nn(-c2ccccc2F)c(=O)cc1,233.03679,[M-H]-,20.0,val,O=C(O)c1ccc(=O)n(-c2ccccc2F)n1 +448578,O=C(O)c1nn(-c2ccccc2F)c(=O)cc1,233.03679,[M-H]-,60.0,val,O=C(O)c1ccc(=O)n(-c2ccccc2F)n1 +448579,O=C(O)c1nn(-c2ccccc2F)c(=O)cc1,233.03679,[M-H]-,15.0,val,O=C(O)c1ccc(=O)n(-c2ccccc2F)n1 +448580,O=C(O)c1nn(-c2ccccc2F)c(=O)cc1,233.03679,[M-H]-,20.0,val,O=C(O)c1ccc(=O)n(-c2ccccc2F)n1 +448581,O=C(O)c1nn(-c2ccc(F)cc2)c(=O)cc1,233.03679,[M-H]-,20.0,val,O=C(O)c1ccc(=O)n(-c2ccc(F)cc2)n1 +448582,O=C(O)c1nn(-c2ccc(F)cc2)c(=O)cc1,233.03679,[M-H]-,20.0,val,O=C(O)c1ccc(=O)n(-c2ccc(F)cc2)n1 +448583,O=C(O)c1nn(-c2ccc(F)cc2)c(=O)cc1,233.03679,[M-H]-,60.0,val,O=C(O)c1ccc(=O)n(-c2ccc(F)cc2)n1 +448584,O=C(O)c1nn(-c2ccc(F)cc2)c(=O)cc1,233.03679,[M-H]-,15.0,val,O=C(O)c1ccc(=O)n(-c2ccc(F)cc2)n1 +448585,O=C(O)c1nn(-c2ccc(F)cc2)c(=O)cc1,233.03679,[M-H]-,20.0,val,O=C(O)c1ccc(=O)n(-c2ccc(F)cc2)n1 +448586,C/C(O)=C(\C#N)C(=O)Nc1c(Br)ccc(Br)c1,356.88798,[M-H]-,20.0,val,C/C(O)=C(\C#N)C(=O)Nc1cc(Br)ccc1Br +448587,C/C(O)=C(\C#N)C(=O)Nc1c(Br)ccc(Br)c1,356.88798,[M-H]-,20.0,val,C/C(O)=C(\C#N)C(=O)Nc1cc(Br)ccc1Br +448588,C/C(O)=C(\C#N)C(=O)Nc1c(Br)ccc(Br)c1,356.88798,[M-H]-,60.0,val,C/C(O)=C(\C#N)C(=O)Nc1cc(Br)ccc1Br +448589,C/C(O)=C(\C#N)C(=O)Nc1c(Br)ccc(Br)c1,356.88798,[M-H]-,30.0,val,C/C(O)=C(\C#N)C(=O)Nc1cc(Br)ccc1Br +448590,C/C(O)=C(\C#N)C(=O)Nc1c(Br)ccc(Br)c1,356.88798,[M-H]-,20.0,val,C/C(O)=C(\C#N)C(=O)Nc1cc(Br)ccc1Br +448591,Cc1nnc2sc(COc3ccc(Cl)cc3Cl)nn12,314.98686,[M+H]+,20.0,val,Cc1nnc2sc(COc3ccc(Cl)cc3Cl)nn12 +448592,Cc1nnc2sc(COc3ccc(Cl)cc3Cl)nn12,314.98686,[M+H]+,20.0,val,Cc1nnc2sc(COc3ccc(Cl)cc3Cl)nn12 +448593,Cc1nnc2sc(COc3ccc(Cl)cc3Cl)nn12,314.98686,[M+H]+,60.0,val,Cc1nnc2sc(COc3ccc(Cl)cc3Cl)nn12 +448594,Cc1nnc2sc(COc3ccc(Cl)cc3Cl)nn12,314.98686,[M+H]+,30.0,val,Cc1nnc2sc(COc3ccc(Cl)cc3Cl)nn12 +448595,Cc1nnc2sc(COc3ccc(Cl)cc3Cl)nn12,314.98686,[M+H]+,20.0,val,Cc1nnc2sc(COc3ccc(Cl)cc3Cl)nn12 +448596,O=C(O)Cc1csc(-c2ccccc2Cl)n1,254.0037,[M+H]+,20.0,val,O=C(O)Cc1csc(-c2ccccc2Cl)n1 +448597,O=C(O)Cc1csc(-c2ccccc2Cl)n1,254.0037,[M+H]+,20.0,val,O=C(O)Cc1csc(-c2ccccc2Cl)n1 +448598,O=C(O)Cc1csc(-c2ccccc2Cl)n1,254.0037,[M+H]+,60.0,val,O=C(O)Cc1csc(-c2ccccc2Cl)n1 +448599,O=C(O)Cc1csc(-c2ccccc2Cl)n1,254.0037,[M+H]+,30.0,val,O=C(O)Cc1csc(-c2ccccc2Cl)n1 +448600,O=C(O)Cc1csc(-c2ccccc2Cl)n1,254.0037,[M+H]+,20.0,val,O=C(O)Cc1csc(-c2ccccc2Cl)n1 +448601,O=C(O)Cc1csc(-c2ccccc2Cl)n1,254.0037,[M+H]+,60.0,val,O=C(O)Cc1csc(-c2ccccc2Cl)n1 +448602,O=C(O)Cc1csc(-c2ccccc2Cl)n1,254.0037,[M+H]+,30.0,val,O=C(O)Cc1csc(-c2ccccc2Cl)n1 +448603,O=C(O)Cc1csc(-c2ccccc2Cl)n1,254.0037,[M+H]+,20.0,val,O=C(O)Cc1csc(-c2ccccc2Cl)n1 +448604,O=C(O)Cc1csc(-c2cc(Cl)ccc2)n1,254.0037,[M+H]+,20.0,val,O=C(O)Cc1csc(-c2cccc(Cl)c2)n1 +448605,O=C(O)Cc1csc(-c2cc(Cl)ccc2)n1,254.0037,[M+H]+,20.0,val,O=C(O)Cc1csc(-c2cccc(Cl)c2)n1 +448606,O=C(O)Cc1csc(-c2cc(Cl)ccc2)n1,254.0037,[M+H]+,60.0,val,O=C(O)Cc1csc(-c2cccc(Cl)c2)n1 +448607,O=C(O)Cc1csc(-c2cc(Cl)ccc2)n1,254.0037,[M+H]+,30.0,val,O=C(O)Cc1csc(-c2cccc(Cl)c2)n1 +448608,O=C(O)Cc1csc(-c2cc(Cl)ccc2)n1,254.0037,[M+H]+,20.0,val,O=C(O)Cc1csc(-c2cccc(Cl)c2)n1 +448609,O=C(O)Cc1csc(-c2cc(Cl)ccc2)n1,254.0037,[M+H]+,60.0,val,O=C(O)Cc1csc(-c2cccc(Cl)c2)n1 +448610,O=C(O)Cc1csc(-c2cc(Cl)ccc2)n1,254.0037,[M+H]+,30.0,val,O=C(O)Cc1csc(-c2cccc(Cl)c2)n1 +448611,O=C(O)Cc1csc(-c2cc(Cl)ccc2)n1,254.0037,[M+H]+,20.0,val,O=C(O)Cc1csc(-c2cccc(Cl)c2)n1 +448612,Cc1c(C(=O)O)c(-c2cc(Cl)ccc2)no1,236.012,[M-H]-,20.0,val,Cc1onc(-c2cccc(Cl)c2)c1C(=O)O +448613,Cc1c(C(=O)O)c(-c2cc(Cl)ccc2)no1,236.012,[M-H]-,20.0,val,Cc1onc(-c2cccc(Cl)c2)c1C(=O)O +448614,Cc1c(C(=O)O)c(-c2cc(Cl)ccc2)no1,236.012,[M-H]-,60.0,val,Cc1onc(-c2cccc(Cl)c2)c1C(=O)O +448615,Cc1c(C(=O)O)c(-c2cc(Cl)ccc2)no1,236.012,[M-H]-,15.0,val,Cc1onc(-c2cccc(Cl)c2)c1C(=O)O +448616,Cc1c(C(=O)O)c(-c2cc(Cl)ccc2)no1,236.012,[M-H]-,20.0,val,Cc1onc(-c2cccc(Cl)c2)c1C(=O)O +448617,O=C(O)Cc1coc(-c2ccc(Cl)cc2)n1,236.012,[M-H]-,15.0,val,O=C(O)Cc1coc(-c2ccc(Cl)cc2)n1 +448618,O=C(O)Cc1coc(-c2ccc(Cl)cc2)n1,236.012,[M-H]-,15.0,val,O=C(O)Cc1coc(-c2ccc(Cl)cc2)n1 +448619,O=C(O)Cc1coc(-c2ccc(Cl)cc2)n1,236.012,[M-H]-,60.0,val,O=C(O)Cc1coc(-c2ccc(Cl)cc2)n1 +448620,O=C(O)Cc1coc(-c2ccc(Cl)cc2)n1,236.012,[M-H]-,20.0,val,O=C(O)Cc1coc(-c2ccc(Cl)cc2)n1 +448621,O=C(O)Cc1coc(-c2ccc(Cl)cc2)n1,236.012,[M-H]-,15.0,val,O=C(O)Cc1coc(-c2ccc(Cl)cc2)n1 +448622,Cc1c(C(=O)O)c(-c2ccccc2Cl)no1,236.012,[M-H]-,20.0,val,Cc1onc(-c2ccccc2Cl)c1C(=O)O +448623,Cc1c(C(=O)O)c(-c2ccccc2Cl)no1,236.012,[M-H]-,20.0,val,Cc1onc(-c2ccccc2Cl)c1C(=O)O +448624,Cc1c(C(=O)O)c(-c2ccccc2Cl)no1,236.012,[M-H]-,60.0,val,Cc1onc(-c2ccccc2Cl)c1C(=O)O +448625,Cc1c(C(=O)O)c(-c2ccccc2Cl)no1,236.012,[M-H]-,15.0,val,Cc1onc(-c2ccccc2Cl)c1C(=O)O +448626,Cc1c(C(=O)O)c(-c2ccccc2Cl)no1,236.012,[M-H]-,20.0,val,Cc1onc(-c2ccccc2Cl)c1C(=O)O +448627,Cc1c(C(=O)O)nc(-c2ccc(Cl)cc2)o1,238.02655,[M+H]+,20.0,val,Cc1oc(-c2ccc(Cl)cc2)nc1C(=O)O +448628,Cc1c(C(=O)O)nc(-c2ccc(Cl)cc2)o1,238.02655,[M+H]+,20.0,val,Cc1oc(-c2ccc(Cl)cc2)nc1C(=O)O +448629,Cc1c(C(=O)O)nc(-c2ccc(Cl)cc2)o1,238.02655,[M+H]+,60.0,val,Cc1oc(-c2ccc(Cl)cc2)nc1C(=O)O +448630,Cc1c(C(=O)O)nc(-c2ccc(Cl)cc2)o1,238.02655,[M+H]+,20.0,val,Cc1oc(-c2ccc(Cl)cc2)nc1C(=O)O +448631,Cc1c(C(=O)O)nc(-c2ccc(Cl)cc2)o1,238.02655,[M+H]+,45.0,val,Cc1oc(-c2ccc(Cl)cc2)nc1C(=O)O +448632,Cc1c(C(=O)O)nc(-c2ccc(Cl)cc2)o1,238.02655,[M+H]+,60.0,val,Cc1oc(-c2ccc(Cl)cc2)nc1C(=O)O +448633,Cc1c(C(=O)O)nc(-c2ccc(Cl)cc2)o1,238.02655,[M+H]+,20.0,val,Cc1oc(-c2ccc(Cl)cc2)nc1C(=O)O +448634,Cc1c(C(=O)O)nc(-c2ccc(Cl)cc2)o1,238.02655,[M+H]+,45.0,val,Cc1oc(-c2ccc(Cl)cc2)nc1C(=O)O +448635,O=C(O)Cc1coc(-c2ccc(Cl)cc2)n1,238.02655,[M+H]+,20.0,val,O=C(O)Cc1coc(-c2ccc(Cl)cc2)n1 +448636,O=C(O)Cc1coc(-c2ccc(Cl)cc2)n1,238.02655,[M+H]+,20.0,val,O=C(O)Cc1coc(-c2ccc(Cl)cc2)n1 +448637,O=C(O)Cc1coc(-c2ccc(Cl)cc2)n1,238.02655,[M+H]+,30.0,val,O=C(O)Cc1coc(-c2ccc(Cl)cc2)n1 +448638,O=C(O)Cc1coc(-c2ccc(Cl)cc2)n1,238.02655,[M+H]+,60.0,val,O=C(O)Cc1coc(-c2ccc(Cl)cc2)n1 +448639,O=C(O)Cc1coc(-c2ccc(Cl)cc2)n1,238.02655,[M+H]+,15.0,val,O=C(O)Cc1coc(-c2ccc(Cl)cc2)n1 +448640,O=C(O)Cc1coc(-c2ccc(Cl)cc2)n1,238.02655,[M+H]+,20.0,val,O=C(O)Cc1coc(-c2ccc(Cl)cc2)n1 +448641,O=C(O)Cc1coc(-c2ccc(Cl)cc2)n1,238.02655,[M+H]+,60.0,val,O=C(O)Cc1coc(-c2ccc(Cl)cc2)n1 +448642,O=C(O)Cc1coc(-c2ccc(Cl)cc2)n1,238.02655,[M+H]+,20.0,val,O=C(O)Cc1coc(-c2ccc(Cl)cc2)n1 +448643,Cn1cc(C(=O)O)c(=O)c2c1ccc(Cl)c2,238.02655,[M+H]+,20.0,val,Cn1cc(C(=O)O)c(=O)c2cc(Cl)ccc21 +448644,Cn1cc(C(=O)O)c(=O)c2c1ccc(Cl)c2,238.02655,[M+H]+,20.0,val,Cn1cc(C(=O)O)c(=O)c2cc(Cl)ccc21 +448645,Cn1cc(C(=O)O)c(=O)c2c1ccc(Cl)c2,238.02655,[M+H]+,60.0,val,Cn1cc(C(=O)O)c(=O)c2cc(Cl)ccc21 +448646,Cn1cc(C(=O)O)c(=O)c2c1ccc(Cl)c2,238.02655,[M+H]+,20.0,val,Cn1cc(C(=O)O)c(=O)c2cc(Cl)ccc21 +448647,Cn1cc(C(=O)O)c(=O)c2c1ccc(Cl)c2,238.02655,[M+H]+,60.0,val,Cn1cc(C(=O)O)c(=O)c2cc(Cl)ccc21 +448648,Cc1c(-n2[nH]c(C(F)(F)F)cc2=O)ccc(I)c1,366.95607,[M-H]-,20.0,val,Cc1cc(I)ccc1-n1[nH]c(C(F)(F)F)cc1=O +448649,Cc1c(-n2[nH]c(C(F)(F)F)cc2=O)ccc(I)c1,366.95607,[M-H]-,20.0,val,Cc1cc(I)ccc1-n1[nH]c(C(F)(F)F)cc1=O +448650,Cc1c(-n2[nH]c(C(F)(F)F)cc2=O)ccc(I)c1,366.95607,[M-H]-,60.0,val,Cc1cc(I)ccc1-n1[nH]c(C(F)(F)F)cc1=O +448651,Cc1c(-n2[nH]c(C(F)(F)F)cc2=O)ccc(I)c1,366.95607,[M-H]-,20.0,val,Cc1cc(I)ccc1-n1[nH]c(C(F)(F)F)cc1=O +448652,Cc1c(-n2[nH]c(C(F)(F)F)cc2=O)ccc(I)c1,366.95607,[M-H]-,45.0,val,Cc1cc(I)ccc1-n1[nH]c(C(F)(F)F)cc1=O +448653,Cc1c(-n2[nH]c(C(F)(F)F)cc2=O)ccc(I)c1,366.95607,[M-H]-,60.0,val,Cc1cc(I)ccc1-n1[nH]c(C(F)(F)F)cc1=O +448654,Cc1c(-n2[nH]c(C(F)(F)F)cc2=O)ccc(I)c1,366.95607,[M-H]-,20.0,val,Cc1cc(I)ccc1-n1[nH]c(C(F)(F)F)cc1=O +448655,Cc1c(-n2[nH]c(C(F)(F)F)cc2=O)ccc(I)c1,366.95607,[M-H]-,45.0,val,Cc1cc(I)ccc1-n1[nH]c(C(F)(F)F)cc1=O +448656,Cc1c(-n2[nH]c(C(F)(F)F)cc2=O)ccc(I)c1,368.97062,[M+H]+,20.0,val,Cc1cc(I)ccc1-n1[nH]c(C(F)(F)F)cc1=O +448657,Cc1c(-n2[nH]c(C(F)(F)F)cc2=O)ccc(I)c1,368.97062,[M+H]+,20.0,val,Cc1cc(I)ccc1-n1[nH]c(C(F)(F)F)cc1=O +448658,Cc1c(-n2[nH]c(C(F)(F)F)cc2=O)ccc(I)c1,368.97062,[M+H]+,60.0,val,Cc1cc(I)ccc1-n1[nH]c(C(F)(F)F)cc1=O +448659,Cc1c(-n2[nH]c(C(F)(F)F)cc2=O)ccc(I)c1,368.97062,[M+H]+,20.0,val,Cc1cc(I)ccc1-n1[nH]c(C(F)(F)F)cc1=O +448660,Cc1c(-n2[nH]c(C(F)(F)F)cc2=O)ccc(I)c1,368.97062,[M+H]+,45.0,val,Cc1cc(I)ccc1-n1[nH]c(C(F)(F)F)cc1=O +448661,O=C(O)c1cc(-c2ccccc2)nnc1,199.0513,[M-H]-,20.0,val,O=C(O)c1cnnc(-c2ccccc2)c1 +448662,O=C(O)c1cc(-c2ccccc2)nnc1,199.0513,[M-H]-,20.0,val,O=C(O)c1cnnc(-c2ccccc2)c1 +448663,O=C(O)c1cc(-c2ccccc2)nnc1,199.0513,[M-H]-,60.0,val,O=C(O)c1cnnc(-c2ccccc2)c1 +448664,O=C(O)c1cc(-c2ccccc2)nnc1,199.0513,[M-H]-,15.0,val,O=C(O)c1cnnc(-c2ccccc2)c1 +448665,O=C(O)c1cc(-c2ccccc2)nnc1,199.0513,[M-H]-,20.0,val,O=C(O)c1cnnc(-c2ccccc2)c1 +448666,O=C(O)c1cc(-c2ccccc2)nnc1,201.06585,[M+H]+,20.0,val,O=C(O)c1cnnc(-c2ccccc2)c1 +448667,O=C(O)c1cc(-c2ccccc2)nnc1,201.06585,[M+H]+,20.0,val,O=C(O)c1cnnc(-c2ccccc2)c1 +448668,O=C(O)c1cc(-c2ccccc2)nnc1,201.06585,[M+H]+,60.0,val,O=C(O)c1cnnc(-c2ccccc2)c1 +448669,O=C(O)c1cc(-c2ccccc2)nnc1,201.06585,[M+H]+,20.0,val,O=C(O)c1cnnc(-c2ccccc2)c1 +448670,O=C(O)c1cc(-c2ccccc2)nnc1,201.06585,[M+H]+,45.0,val,O=C(O)c1cnnc(-c2ccccc2)c1 +448671,O=C(O)c1cc(-c2ccccc2)nnc1,201.06585,[M+H]+,60.0,val,O=C(O)c1cnnc(-c2ccccc2)c1 +448672,O=C(O)c1cc(-c2ccccc2)nnc1,201.06585,[M+H]+,20.0,val,O=C(O)c1cnnc(-c2ccccc2)c1 +448673,O=C(O)c1cc(-c2ccccc2)nnc1,201.06585,[M+H]+,45.0,val,O=C(O)c1cnnc(-c2ccccc2)c1 +448674,O=S(=O)(NCc1ccc(Cl)cc1)c1ccc(Br)s1,363.88738,[M-H]-,20.0,val,O=S(=O)(NCc1ccc(Cl)cc1)c1ccc(Br)s1 +448675,O=S(=O)(NCc1ccc(Cl)cc1)c1ccc(Br)s1,363.88738,[M-H]-,20.0,val,O=S(=O)(NCc1ccc(Cl)cc1)c1ccc(Br)s1 +448676,O=S(=O)(NCc1ccc(Cl)cc1)c1ccc(Br)s1,363.88738,[M-H]-,60.0,val,O=S(=O)(NCc1ccc(Cl)cc1)c1ccc(Br)s1 +448677,O=S(=O)(NCc1ccc(Cl)cc1)c1ccc(Br)s1,363.88738,[M-H]-,30.0,val,O=S(=O)(NCc1ccc(Cl)cc1)c1ccc(Br)s1 +448678,O=S(=O)(NCc1ccc(Cl)cc1)c1ccc(Br)s1,363.88738,[M-H]-,20.0,val,O=S(=O)(NCc1ccc(Cl)cc1)c1ccc(Br)s1 +448679,O=S(=O)(NCc1ccc(Cl)cc1)c1ccc(Br)s1,363.88738,[M-H]-,45.0,val,O=S(=O)(NCc1ccc(Cl)cc1)c1ccc(Br)s1 +448680,O=S(=O)(NCc1ccc(Cl)cc1)c1ccc(Br)s1,363.88738,[M-H]-,60.0,val,O=S(=O)(NCc1ccc(Cl)cc1)c1ccc(Br)s1 +448681,O=S(=O)(NCc1ccc(Cl)cc1)c1ccc(Br)s1,363.88738,[M-H]-,20.0,val,O=S(=O)(NCc1ccc(Cl)cc1)c1ccc(Br)s1 +448682,CS(=O)(=O)Nc1c(Oc2c(F)cc(F)cc2)ccs1,303.99192,[M-H]-,20.0,val,CS(=O)(=O)Nc1sccc1Oc1ccc(F)cc1F +448683,CS(=O)(=O)Nc1c(Oc2c(F)cc(F)cc2)ccs1,303.99192,[M-H]-,20.0,val,CS(=O)(=O)Nc1sccc1Oc1ccc(F)cc1F +448684,CS(=O)(=O)Nc1c(Oc2c(F)cc(F)cc2)ccs1,303.99192,[M-H]-,60.0,val,CS(=O)(=O)Nc1sccc1Oc1ccc(F)cc1F +448685,CS(=O)(=O)Nc1c(Oc2c(F)cc(F)cc2)ccs1,303.99192,[M-H]-,15.0,val,CS(=O)(=O)Nc1sccc1Oc1ccc(F)cc1F +448686,CS(=O)(=O)Nc1c(Oc2c(F)cc(F)cc2)ccs1,303.99192,[M-H]-,20.0,val,CS(=O)(=O)Nc1sccc1Oc1ccc(F)cc1F +448687,CS(=O)(=O)Nc1c(Oc2c(F)cc(F)cc2)ccs1,303.99192,[M-H]-,60.0,val,CS(=O)(=O)Nc1sccc1Oc1ccc(F)cc1F +448688,CS(=O)(=O)Nc1c(Oc2c(F)cc(F)cc2)ccs1,303.99192,[M-H]-,15.0,val,CS(=O)(=O)Nc1sccc1Oc1ccc(F)cc1F +448689,CS(=O)(=O)Nc1c(Oc2c(F)cc(F)cc2)ccs1,303.99192,[M-H]-,20.0,val,CS(=O)(=O)Nc1sccc1Oc1ccc(F)cc1F +448690,CS(=O)(=O)Nc1sccc1Oc1ccc(F)cc1F,303.99192,[M-H]-,20.0,val,CS(=O)(=O)Nc1sccc1Oc1ccc(F)cc1F +448691,CS(=O)(=O)Nc1sccc1Oc1ccc(F)cc1F,303.99192,[M-H]-,20.0,val,CS(=O)(=O)Nc1sccc1Oc1ccc(F)cc1F +448692,CS(=O)(=O)Nc1sccc1Oc1ccc(F)cc1F,303.99192,[M-H]-,60.0,val,CS(=O)(=O)Nc1sccc1Oc1ccc(F)cc1F +448693,CS(=O)(=O)Nc1sccc1Oc1ccc(F)cc1F,303.99192,[M-H]-,30.0,val,CS(=O)(=O)Nc1sccc1Oc1ccc(F)cc1F +448694,CS(=O)(=O)Nc1sccc1Oc1ccc(F)cc1F,303.99192,[M-H]-,20.0,val,CS(=O)(=O)Nc1sccc1Oc1ccc(F)cc1F +448695,CS(=O)(=O)Nc1sccc1Oc1ccc(F)cc1F,303.99192,[M-H]-,30.0,val,CS(=O)(=O)Nc1sccc1Oc1ccc(F)cc1F +448696,CS(=O)(=O)Nc1sccc1Oc1ccc(F)cc1F,303.99192,[M-H]-,20.0,val,CS(=O)(=O)Nc1sccc1Oc1ccc(F)cc1F +448697,CS(=O)(=O)Nc1sccc1Oc1ccc(F)cc1F,303.99192,[M-H]-,60.0,val,CS(=O)(=O)Nc1sccc1Oc1ccc(F)cc1F +448698,O=C(O)Cc1cc(=O)n(-c2ccc(F)cc2)[nH]1,235.05244,[M-H]-,20.0,val,O=C(O)Cc1cc(=O)n(-c2ccc(F)cc2)[nH]1 +448699,O=C(O)Cc1cc(=O)n(-c2ccc(F)cc2)[nH]1,235.05244,[M-H]-,20.0,val,O=C(O)Cc1cc(=O)n(-c2ccc(F)cc2)[nH]1 +448700,O=C(O)Cc1cc(=O)n(-c2ccc(F)cc2)[nH]1,235.05244,[M-H]-,60.0,val,O=C(O)Cc1cc(=O)n(-c2ccc(F)cc2)[nH]1 +448701,O=C(O)Cc1cc(=O)n(-c2ccc(F)cc2)[nH]1,235.05244,[M-H]-,15.0,val,O=C(O)Cc1cc(=O)n(-c2ccc(F)cc2)[nH]1 +448702,O=C(O)Cc1cc(=O)n(-c2ccc(F)cc2)[nH]1,235.05244,[M-H]-,20.0,val,O=C(O)Cc1cc(=O)n(-c2ccc(F)cc2)[nH]1 +448703,O=C(O)Cc1cc(=O)n(-c2ccc(F)cc2)[nH]1,237.067,[M+H]+,20.0,val,O=C(O)Cc1cc(=O)n(-c2ccc(F)cc2)[nH]1 +448704,O=C(O)Cc1cc(=O)n(-c2ccc(F)cc2)[nH]1,237.067,[M+H]+,20.0,val,O=C(O)Cc1cc(=O)n(-c2ccc(F)cc2)[nH]1 +448705,O=C(O)Cc1cc(=O)n(-c2ccc(F)cc2)[nH]1,237.067,[M+H]+,30.0,val,O=C(O)Cc1cc(=O)n(-c2ccc(F)cc2)[nH]1 +448706,O=C(O)Cc1cc(=O)n(-c2ccc(F)cc2)[nH]1,237.067,[M+H]+,60.0,val,O=C(O)Cc1cc(=O)n(-c2ccc(F)cc2)[nH]1 +448707,O=C(O)Cc1cc(=O)n(-c2ccc(F)cc2)[nH]1,237.067,[M+H]+,15.0,val,O=C(O)Cc1cc(=O)n(-c2ccc(F)cc2)[nH]1 +448708,O=C(O)Cc1cc(=O)n(-c2ccc(F)cc2)[nH]1,237.067,[M+H]+,20.0,val,O=C(O)Cc1cc(=O)n(-c2ccc(F)cc2)[nH]1 +448709,O=C(O)Cc1cc(=O)n(-c2ccc(F)cc2)[nH]1,237.067,[M+H]+,60.0,val,O=C(O)Cc1cc(=O)n(-c2ccc(F)cc2)[nH]1 +448710,O=C(O)Cc1cc(=O)n(-c2ccc(F)cc2)[nH]1,237.067,[M+H]+,20.0,val,O=C(O)Cc1cc(=O)n(-c2ccc(F)cc2)[nH]1 +448711,Cc1c(C(=O)O)cnc2ccccc12,186.05605,[M-H]-,20.0,val,Cc1c(C(=O)O)cnc2ccccc12 +448712,Cc1c(C(=O)O)cnc2ccccc12,186.05605,[M-H]-,20.0,val,Cc1c(C(=O)O)cnc2ccccc12 +448713,Cc1c(C(=O)O)cnc2ccccc12,186.05605,[M-H]-,15.0,val,Cc1c(C(=O)O)cnc2ccccc12 +448714,Cc1c(C(=O)O)cnc2ccccc12,186.05605,[M-H]-,20.0,val,Cc1c(C(=O)O)cnc2ccccc12 +448715,O=C(O)c1ccc(-c2ccccc2)[nH]1,186.05605,[M-H]-,20.0,val,O=C(O)c1ccc(-c2ccccc2)[nH]1 +448716,O=C(O)c1ccc(-c2ccccc2)[nH]1,186.05605,[M-H]-,20.0,val,O=C(O)c1ccc(-c2ccccc2)[nH]1 +448717,O=C(O)c1ccc(-c2ccccc2)[nH]1,186.05605,[M-H]-,60.0,val,O=C(O)c1ccc(-c2ccccc2)[nH]1 +448718,O=C(O)c1ccc(-c2ccccc2)[nH]1,186.05605,[M-H]-,30.0,val,O=C(O)c1ccc(-c2ccccc2)[nH]1 +448719,O=C(O)c1ccc(-c2ccccc2)[nH]1,186.05605,[M-H]-,20.0,val,O=C(O)c1ccc(-c2ccccc2)[nH]1 +448720,Cc1nc2ccccc2c(C(=O)O)c1,186.05605,[M-H]-,15.0,val,Cc1cc(C(=O)O)c2ccccc2n1 +448721,Cc1nc2ccccc2c(C(=O)O)c1,186.05605,[M-H]-,15.0,val,Cc1cc(C(=O)O)c2ccccc2n1 +448722,Cc1nc2ccccc2c(C(=O)O)c1,186.05605,[M-H]-,20.0,val,Cc1cc(C(=O)O)c2ccccc2n1 +448723,Cc1nc2ccccc2c(C(=O)O)c1,186.05605,[M-H]-,15.0,val,Cc1cc(C(=O)O)c2ccccc2n1 +448724,Cc1nc2ccccc2c(C(=O)O)c1,186.05605,[M-H]-,15.0,val,Cc1cc(C(=O)O)c2ccccc2n1 +448725,Cc1nc2ccccc2cc1C(=O)O,186.05605,[M-H]-,20.0,val,Cc1nc2ccccc2cc1C(=O)O +448726,Cc1nc2ccccc2cc1C(=O)O,186.05605,[M-H]-,20.0,val,Cc1nc2ccccc2cc1C(=O)O +448727,Cc1nc2ccccc2cc1C(=O)O,186.05605,[M-H]-,30.0,val,Cc1nc2ccccc2cc1C(=O)O +448728,Cc1nc2ccccc2cc1C(=O)O,186.05605,[M-H]-,15.0,val,Cc1nc2ccccc2cc1C(=O)O +448729,Cc1nc2ccccc2cc1C(=O)O,186.05605,[M-H]-,20.0,val,Cc1nc2ccccc2cc1C(=O)O +448730,Cc1nc2ccccc2cc1C(=O)O,186.05605,[M-H]-,20.0,val,Cc1nc2ccccc2cc1C(=O)O +448731,O=C(O)c1c(-c2ccccc2)cc[nH]1,186.05605,[M-H]-,15.0,val,O=C(O)c1[nH]ccc1-c1ccccc1 +448732,O=C(O)c1c(-c2ccccc2)cc[nH]1,186.05605,[M-H]-,15.0,val,O=C(O)c1[nH]ccc1-c1ccccc1 +448733,O=C(O)c1c(-c2ccccc2)cc[nH]1,186.05605,[M-H]-,20.0,val,O=C(O)c1[nH]ccc1-c1ccccc1 +448734,O=C(O)c1c(-c2ccccc2)cc[nH]1,186.05605,[M-H]-,60.0,val,O=C(O)c1[nH]ccc1-c1ccccc1 +448735,O=C(O)c1c(-c2ccccc2)cc[nH]1,186.05605,[M-H]-,15.0,val,O=C(O)c1[nH]ccc1-c1ccccc1 +448736,Cc1c(C(=O)O)cnc2ccccc12,170.06005,[M+H-H2O]+,20.0,val,Cc1c(C(=O)O)cnc2ccccc12 +448737,Cc1c(C(=O)O)cnc2ccccc12,170.06005,[M+H-H2O]+,20.0,val,Cc1c(C(=O)O)cnc2ccccc12 +448738,Cc1c(C(=O)O)cnc2ccccc12,170.06005,[M+H-H2O]+,60.0,val,Cc1c(C(=O)O)cnc2ccccc12 +448739,Cc1c(C(=O)O)cnc2ccccc12,170.06005,[M+H-H2O]+,30.0,val,Cc1c(C(=O)O)cnc2ccccc12 +448740,Cc1c(C(=O)O)cnc2ccccc12,170.06005,[M+H-H2O]+,20.0,val,Cc1c(C(=O)O)cnc2ccccc12 +448741,Cc1c(C(=O)O)cnc2ccccc12,188.07061,[M+H]+,20.0,val,Cc1c(C(=O)O)cnc2ccccc12 +448742,Cc1c(C(=O)O)cnc2ccccc12,188.07061,[M+H]+,20.0,val,Cc1c(C(=O)O)cnc2ccccc12 +448743,Cc1c(C(=O)O)cnc2ccccc12,188.07061,[M+H]+,60.0,val,Cc1c(C(=O)O)cnc2ccccc12 +448744,Cc1c(C(=O)O)cnc2ccccc12,188.07061,[M+H]+,20.0,val,Cc1c(C(=O)O)cnc2ccccc12 +448745,Cc1c(C(=O)O)cnc2ccccc12,188.07061,[M+H]+,45.0,val,Cc1c(C(=O)O)cnc2ccccc12 +448746,Cc1c(C(=O)O)cnc2ccccc12,188.07061,[M+H]+,60.0,val,Cc1c(C(=O)O)cnc2ccccc12 +448747,Cc1c(C(=O)O)cnc2ccccc12,188.07061,[M+H]+,20.0,val,Cc1c(C(=O)O)cnc2ccccc12 +448748,Cc1c(C(=O)O)cnc2ccccc12,188.07061,[M+H]+,45.0,val,Cc1c(C(=O)O)cnc2ccccc12 +448749,Cc1ccc2cccc(C(=O)O)c2n1,170.06005,[M+H-H2O]+,20.0,val,Cc1ccc2cccc(C(=O)O)c2n1 +448750,Cc1ccc2cccc(C(=O)O)c2n1,170.06005,[M+H-H2O]+,20.0,val,Cc1ccc2cccc(C(=O)O)c2n1 +448751,Cc1ccc2cccc(C(=O)O)c2n1,170.06005,[M+H-H2O]+,60.0,val,Cc1ccc2cccc(C(=O)O)c2n1 +448752,Cc1ccc2cccc(C(=O)O)c2n1,170.06005,[M+H-H2O]+,20.0,val,Cc1ccc2cccc(C(=O)O)c2n1 +448753,Cc1ccc2cccc(C(=O)O)c2n1,170.06005,[M+H-H2O]+,45.0,val,Cc1ccc2cccc(C(=O)O)c2n1 +448754,Cc1ccc2cccc(C(=O)O)c2n1,170.06005,[M+H-H2O]+,60.0,val,Cc1ccc2cccc(C(=O)O)c2n1 +448755,Cc1ccc2cccc(C(=O)O)c2n1,170.06005,[M+H-H2O]+,20.0,val,Cc1ccc2cccc(C(=O)O)c2n1 +448756,Cc1ccc2cccc(C(=O)O)c2n1,170.06005,[M+H-H2O]+,45.0,val,Cc1ccc2cccc(C(=O)O)c2n1 +448757,Cc1ccc2cccc(C(=O)O)c2n1,188.07061,[M+H]+,20.0,val,Cc1ccc2cccc(C(=O)O)c2n1 +448758,Cc1ccc2cccc(C(=O)O)c2n1,188.07061,[M+H]+,20.0,val,Cc1ccc2cccc(C(=O)O)c2n1 +448759,Cc1ccc2cccc(C(=O)O)c2n1,188.07061,[M+H]+,30.0,val,Cc1ccc2cccc(C(=O)O)c2n1 +448760,Cc1ccc2cccc(C(=O)O)c2n1,188.07061,[M+H]+,60.0,val,Cc1ccc2cccc(C(=O)O)c2n1 +448761,Cc1ccc2cccc(C(=O)O)c2n1,188.07061,[M+H]+,20.0,val,Cc1ccc2cccc(C(=O)O)c2n1 +448762,Cc1ccc2cccc(C(=O)O)c2n1,188.07061,[M+H]+,45.0,val,Cc1ccc2cccc(C(=O)O)c2n1 +448763,Cc1ccc2cccc(C(=O)O)c2n1,188.07061,[M+H]+,60.0,val,Cc1ccc2cccc(C(=O)O)c2n1 +448764,Cc1ccc2cccc(C(=O)O)c2n1,188.07061,[M+H]+,20.0,val,Cc1ccc2cccc(C(=O)O)c2n1 +448765,Cc1nc2ccccc2cc1C(=O)O,188.07061,[M+H]+,20.0,val,Cc1nc2ccccc2cc1C(=O)O +448766,Cc1nc2ccccc2cc1C(=O)O,188.07061,[M+H]+,20.0,val,Cc1nc2ccccc2cc1C(=O)O +448767,Cc1nc2ccccc2cc1C(=O)O,188.07061,[M+H]+,60.0,val,Cc1nc2ccccc2cc1C(=O)O +448768,Cc1nc2ccccc2cc1C(=O)O,188.07061,[M+H]+,20.0,val,Cc1nc2ccccc2cc1C(=O)O +448769,Cc1nc2ccccc2cc1C(=O)O,188.07061,[M+H]+,45.0,val,Cc1nc2ccccc2cc1C(=O)O +448770,Cc1nc2ccccc2cc1C(=O)O,188.07061,[M+H]+,60.0,val,Cc1nc2ccccc2cc1C(=O)O +448771,Cc1nc2ccccc2cc1C(=O)O,188.07061,[M+H]+,20.0,val,Cc1nc2ccccc2cc1C(=O)O +448772,Cc1nc2ccccc2cc1C(=O)O,188.07061,[M+H]+,45.0,val,Cc1nc2ccccc2cc1C(=O)O +448773,O=C(O)Cc1cc2ccccc2nc1,188.07061,[M+H]+,20.0,val,O=C(O)Cc1cnc2ccccc2c1 +448774,O=C(O)Cc1cc2ccccc2nc1,188.07061,[M+H]+,20.0,val,O=C(O)Cc1cnc2ccccc2c1 +448775,O=C(O)Cc1cc2ccccc2nc1,188.07061,[M+H]+,60.0,val,O=C(O)Cc1cnc2ccccc2c1 +448776,O=C(O)Cc1cc2ccccc2nc1,188.07061,[M+H]+,30.0,val,O=C(O)Cc1cnc2ccccc2c1 +448777,O=C(O)Cc1cc2ccccc2nc1,188.07061,[M+H]+,20.0,val,O=C(O)Cc1cnc2ccccc2c1 +448778,O=C(O)Cc1cc2ccccc2nc1,188.07061,[M+H]+,45.0,val,O=C(O)Cc1cnc2ccccc2c1 +448779,O=C(O)Cc1cc2ccccc2nc1,188.07061,[M+H]+,60.0,val,O=C(O)Cc1cnc2ccccc2c1 +448780,O=C(O)Cc1cc2ccccc2nc1,188.07061,[M+H]+,20.0,val,O=C(O)Cc1cnc2ccccc2c1 +448781,O=C(O)Cc1cc2ccccc2nc1,188.07061,[M+H]+,45.0,val,O=C(O)Cc1cnc2ccccc2c1 +448782,O=C(O)Cc1cncc2ccccc12,188.07061,[M+H]+,20.0,val,O=C(O)Cc1cncc2ccccc12 +448783,O=C(O)Cc1cncc2ccccc12,188.07061,[M+H]+,20.0,val,O=C(O)Cc1cncc2ccccc12 +448784,O=C(O)Cc1cncc2ccccc12,188.07061,[M+H]+,60.0,val,O=C(O)Cc1cncc2ccccc12 +448785,O=C(O)Cc1cncc2ccccc12,188.07061,[M+H]+,20.0,val,O=C(O)Cc1cncc2ccccc12 +448786,O=C(O)Cc1cncc2ccccc12,188.07061,[M+H]+,45.0,val,O=C(O)Cc1cncc2ccccc12 +448787,O=C(O)Cc1cncc2ccccc12,188.07061,[M+H]+,60.0,val,O=C(O)Cc1cncc2ccccc12 +448788,O=C(O)Cc1cncc2ccccc12,188.07061,[M+H]+,20.0,val,O=C(O)Cc1cncc2ccccc12 +448789,O=C(O)Cc1cncc2ccccc12,188.07061,[M+H]+,45.0,val,O=C(O)Cc1cncc2ccccc12 +448790,Cc1c2cc(C(=O)O)ccc2ncc1,188.07061,[M+H]+,20.0,val,Cc1ccnc2ccc(C(=O)O)cc12 +448791,Cc1c2cc(C(=O)O)ccc2ncc1,188.07061,[M+H]+,20.0,val,Cc1ccnc2ccc(C(=O)O)cc12 +448792,Cc1c2cc(C(=O)O)ccc2ncc1,188.07061,[M+H]+,60.0,val,Cc1ccnc2ccc(C(=O)O)cc12 +448793,Cc1c2cc(C(=O)O)ccc2ncc1,188.07061,[M+H]+,20.0,val,Cc1ccnc2ccc(C(=O)O)cc12 +448794,Cc1c2cc(C(=O)O)ccc2ncc1,188.07061,[M+H]+,60.0,val,Cc1ccnc2ccc(C(=O)O)cc12 +448795,Cc1c2cc(C(=O)O)ccc2ncc1,188.07061,[M+H]+,20.0,val,Cc1ccnc2ccc(C(=O)O)cc12 +448796,O=C(O)Cc1ccc2cnccc2c1,188.07061,[M+H]+,20.0,val,O=C(O)Cc1ccc2cnccc2c1 +448797,O=C(O)Cc1ccc2cnccc2c1,188.07061,[M+H]+,20.0,val,O=C(O)Cc1ccc2cnccc2c1 +448798,O=C(O)Cc1ccc2cnccc2c1,188.07061,[M+H]+,60.0,val,O=C(O)Cc1ccc2cnccc2c1 +448799,O=C(O)Cc1ccc2cnccc2c1,188.07061,[M+H]+,20.0,val,O=C(O)Cc1ccc2cnccc2c1 +448800,O=C(O)Cc1ccc2cnccc2c1,188.07061,[M+H]+,45.0,val,O=C(O)Cc1ccc2cnccc2c1 +448801,Cc1cc(C(=O)O)nc2ccccc12,188.07061,[M+H]+,20.0,val,Cc1cc(C(=O)O)nc2ccccc12 +448802,Cc1cc(C(=O)O)nc2ccccc12,188.07061,[M+H]+,20.0,val,Cc1cc(C(=O)O)nc2ccccc12 +448803,Cc1cc(C(=O)O)nc2ccccc12,188.07061,[M+H]+,60.0,val,Cc1cc(C(=O)O)nc2ccccc12 +448804,Cc1cc(C(=O)O)nc2ccccc12,188.07061,[M+H]+,30.0,val,Cc1cc(C(=O)O)nc2ccccc12 +448805,Cc1cc(C(=O)O)nc2ccccc12,188.07061,[M+H]+,20.0,val,Cc1cc(C(=O)O)nc2ccccc12 +448806,Cc1cc(C(=O)O)nc2ccccc12,188.07061,[M+H]+,60.0,val,Cc1cc(C(=O)O)nc2ccccc12 +448807,Cc1cc(C(=O)O)nc2ccccc12,188.07061,[M+H]+,30.0,val,Cc1cc(C(=O)O)nc2ccccc12 +448808,Cc1cc(C(=O)O)nc2ccccc12,188.07061,[M+H]+,20.0,val,Cc1cc(C(=O)O)nc2ccccc12 +448809,Cc1nc2ccccc2c(C(=O)O)c1,188.07061,[M+H]+,20.0,val,Cc1cc(C(=O)O)c2ccccc2n1 +448810,Cc1nc2ccccc2c(C(=O)O)c1,188.07061,[M+H]+,20.0,val,Cc1cc(C(=O)O)c2ccccc2n1 +448811,Cc1nc2ccccc2c(C(=O)O)c1,188.07061,[M+H]+,60.0,val,Cc1cc(C(=O)O)c2ccccc2n1 +448812,Cc1nc2ccccc2c(C(=O)O)c1,188.07061,[M+H]+,20.0,val,Cc1cc(C(=O)O)c2ccccc2n1 +448813,Cc1nc2ccccc2c(C(=O)O)c1,188.07061,[M+H]+,60.0,val,Cc1cc(C(=O)O)c2ccccc2n1 +448814,Cc1nc2ccccc2c(C(=O)O)c1,188.07061,[M+H]+,20.0,val,Cc1cc(C(=O)O)c2ccccc2n1 +448815,Cc1cc2c(cn1)c(C(=O)O)ccc2,188.07061,[M+H]+,20.0,val,Cc1cc2cccc(C(=O)O)c2cn1 +448816,Cc1cc2c(cn1)c(C(=O)O)ccc2,188.07061,[M+H]+,20.0,val,Cc1cc2cccc(C(=O)O)c2cn1 +448817,Cc1cc2c(cn1)c(C(=O)O)ccc2,188.07061,[M+H]+,60.0,val,Cc1cc2cccc(C(=O)O)c2cn1 +448818,Cc1cc2c(cn1)c(C(=O)O)ccc2,188.07061,[M+H]+,20.0,val,Cc1cc2cccc(C(=O)O)c2cn1 +448819,Cc1cc2c(cn1)c(C(=O)O)ccc2,188.07061,[M+H]+,60.0,val,Cc1cc2cccc(C(=O)O)c2cn1 +448820,Cc1cc2c(cn1)c(C(=O)O)ccc2,188.07061,[M+H]+,20.0,val,Cc1cc2cccc(C(=O)O)c2cn1 +448821,O=C(O)c1c(-c2ccccc2)cc[nH]1,188.07061,[M+H]+,20.0,val,O=C(O)c1[nH]ccc1-c1ccccc1 +448822,O=C(O)c1c(-c2ccccc2)cc[nH]1,188.07061,[M+H]+,20.0,val,O=C(O)c1[nH]ccc1-c1ccccc1 +448823,O=C(O)c1c(-c2ccccc2)cc[nH]1,188.07061,[M+H]+,60.0,val,O=C(O)c1[nH]ccc1-c1ccccc1 +448824,O=C(O)c1c(-c2ccccc2)cc[nH]1,188.07061,[M+H]+,20.0,val,O=C(O)c1[nH]ccc1-c1ccccc1 +448825,O=C(O)c1c(-c2ccccc2)cc[nH]1,188.07061,[M+H]+,60.0,val,O=C(O)c1[nH]ccc1-c1ccccc1 +448826,O=C(O)Cc1c2ncccc2ccc1,170.06005,[M+H-H2O]+,20.0,val,O=C(O)Cc1cccc2cccnc12 +448827,O=C(O)Cc1c2ncccc2ccc1,170.06005,[M+H-H2O]+,20.0,val,O=C(O)Cc1cccc2cccnc12 +448828,O=C(O)Cc1c2ncccc2ccc1,170.06005,[M+H-H2O]+,60.0,val,O=C(O)Cc1cccc2cccnc12 +448829,O=C(O)Cc1c2ncccc2ccc1,170.06005,[M+H-H2O]+,30.0,val,O=C(O)Cc1cccc2cccnc12 +448830,O=C(O)Cc1c2ncccc2ccc1,170.06005,[M+H-H2O]+,20.0,val,O=C(O)Cc1cccc2cccnc12 +448831,O=C(O)Cc1c2ncccc2ccc1,188.07061,[M+H]+,20.0,val,O=C(O)Cc1cccc2cccnc12 +448832,O=C(O)Cc1c2ncccc2ccc1,188.07061,[M+H]+,20.0,val,O=C(O)Cc1cccc2cccnc12 +448833,O=C(O)Cc1c2ncccc2ccc1,188.07061,[M+H]+,30.0,val,O=C(O)Cc1cccc2cccnc12 +448834,O=C(O)Cc1c2ncccc2ccc1,188.07061,[M+H]+,60.0,val,O=C(O)Cc1cccc2cccnc12 +448835,O=C(O)Cc1c2ncccc2ccc1,188.07061,[M+H]+,15.0,val,O=C(O)Cc1cccc2cccnc12 +448836,O=C(O)Cc1c2ncccc2ccc1,188.07061,[M+H]+,20.0,val,O=C(O)Cc1cccc2cccnc12 +448837,O=C(O)Cc1c2ncccc2ccc1,188.07061,[M+H]+,60.0,val,O=C(O)Cc1cccc2cccnc12 +448838,O=C(O)Cc1c2ncccc2ccc1,188.07061,[M+H]+,20.0,val,O=C(O)Cc1cccc2cccnc12 +448839,Cc1cc2c(cc1)nc(C(=O)O)cc2,188.07061,[M+H]+,20.0,val,Cc1ccc2nc(C(=O)O)ccc2c1 +448840,Cc1cc2c(cc1)nc(C(=O)O)cc2,188.07061,[M+H]+,20.0,val,Cc1ccc2nc(C(=O)O)ccc2c1 +448841,Cc1cc2c(cc1)nc(C(=O)O)cc2,188.07061,[M+H]+,30.0,val,Cc1ccc2nc(C(=O)O)ccc2c1 +448842,Cc1cc2c(cc1)nc(C(=O)O)cc2,188.07061,[M+H]+,60.0,val,Cc1ccc2nc(C(=O)O)ccc2c1 +448843,Cc1cc2c(cc1)nc(C(=O)O)cc2,188.07061,[M+H]+,15.0,val,Cc1ccc2nc(C(=O)O)ccc2c1 +448844,Cc1cc2c(cc1)nc(C(=O)O)cc2,188.07061,[M+H]+,20.0,val,Cc1ccc2nc(C(=O)O)ccc2c1 +448845,Cc1cc2c(cc1)nc(C(=O)O)cc2,188.07061,[M+H]+,60.0,val,Cc1ccc2nc(C(=O)O)ccc2c1 +448846,Cc1cc2c(cc1)nc(C(=O)O)cc2,188.07061,[M+H]+,20.0,val,Cc1ccc2nc(C(=O)O)ccc2c1 +448847,Cc1c2ncccc2c(C(=O)O)cc1,188.07061,[M+H]+,20.0,val,Cc1ccc(C(=O)O)c2cccnc12 +448848,Cc1c2ncccc2c(C(=O)O)cc1,188.07061,[M+H]+,20.0,val,Cc1ccc(C(=O)O)c2cccnc12 +448849,Cc1c2ncccc2c(C(=O)O)cc1,188.07061,[M+H]+,60.0,val,Cc1ccc(C(=O)O)c2cccnc12 +448850,Cc1c2ncccc2c(C(=O)O)cc1,188.07061,[M+H]+,15.0,val,Cc1ccc(C(=O)O)c2cccnc12 +448851,Cc1c2ncccc2c(C(=O)O)cc1,188.07061,[M+H]+,20.0,val,Cc1ccc(C(=O)O)c2cccnc12 +448852,Cc1c2ncccc2c(C(=O)O)cc1,188.07061,[M+H]+,60.0,val,Cc1ccc(C(=O)O)c2cccnc12 +448853,Cc1c2ncccc2c(C(=O)O)cc1,188.07061,[M+H]+,20.0,val,Cc1ccc(C(=O)O)c2cccnc12 +448854,O=C(O)c1c[nH]cc1-c1ccccc1,170.06005,[M+H-H2O]+,20.0,val,O=C(O)c1c[nH]cc1-c1ccccc1 +448855,O=C(O)c1c[nH]cc1-c1ccccc1,170.06005,[M+H-H2O]+,20.0,val,O=C(O)c1c[nH]cc1-c1ccccc1 +448856,O=C(O)c1c[nH]cc1-c1ccccc1,170.06005,[M+H-H2O]+,60.0,val,O=C(O)c1c[nH]cc1-c1ccccc1 +448857,O=C(O)c1c[nH]cc1-c1ccccc1,170.06005,[M+H-H2O]+,20.0,val,O=C(O)c1c[nH]cc1-c1ccccc1 +448858,O=C(O)c1c[nH]cc1-c1ccccc1,170.06005,[M+H-H2O]+,45.0,val,O=C(O)c1c[nH]cc1-c1ccccc1 +448859,O=C(O)c1c[nH]cc1-c1ccccc1,188.07061,[M+H]+,20.0,val,O=C(O)c1c[nH]cc1-c1ccccc1 +448860,O=C(O)c1c[nH]cc1-c1ccccc1,188.07061,[M+H]+,20.0,val,O=C(O)c1c[nH]cc1-c1ccccc1 +448861,O=C(O)c1c[nH]cc1-c1ccccc1,188.07061,[M+H]+,60.0,val,O=C(O)c1c[nH]cc1-c1ccccc1 +448862,O=C(O)c1c[nH]cc1-c1ccccc1,188.07061,[M+H]+,15.0,val,O=C(O)c1c[nH]cc1-c1ccccc1 +448863,O=C(O)c1c[nH]cc1-c1ccccc1,188.07061,[M+H]+,20.0,val,O=C(O)c1c[nH]cc1-c1ccccc1 +448864,Cc1nc2c(cc1)cc(C(=O)O)cc2,188.07061,[M+H]+,20.0,val,Cc1ccc2cc(C(=O)O)ccc2n1 +448865,Cc1nc2c(cc1)cc(C(=O)O)cc2,188.07061,[M+H]+,20.0,val,Cc1ccc2cc(C(=O)O)ccc2n1 +448866,Cc1nc2c(cc1)cc(C(=O)O)cc2,188.07061,[M+H]+,60.0,val,Cc1ccc2cc(C(=O)O)ccc2n1 +448867,Cc1nc2c(cc1)cc(C(=O)O)cc2,188.07061,[M+H]+,20.0,val,Cc1ccc2cc(C(=O)O)ccc2n1 +448868,Cc1nc2c(cc1)cc(C(=O)O)cc2,188.07061,[M+H]+,60.0,val,Cc1ccc2cc(C(=O)O)ccc2n1 +448869,Cc1nc2c(cc1)cc(C(=O)O)cc2,188.07061,[M+H]+,20.0,val,Cc1ccc2cc(C(=O)O)ccc2n1 +448870,O=C(O)/C=C/c1c[nH]c2ccccc12,186.05605,[M-H]-,20.0,val,O=C(O)/C=C/c1c[nH]c2ccccc12 +448871,O=C(O)/C=C/c1c[nH]c2ccccc12,186.05605,[M-H]-,20.0,val,O=C(O)/C=C/c1c[nH]c2ccccc12 +448872,O=C(O)/C=C/c1c[nH]c2ccccc12,186.05605,[M-H]-,60.0,val,O=C(O)/C=C/c1c[nH]c2ccccc12 +448873,O=C(O)/C=C/c1c[nH]c2ccccc12,186.05605,[M-H]-,30.0,val,O=C(O)/C=C/c1c[nH]c2ccccc12 +448874,O=C(O)/C=C/c1c[nH]c2ccccc12,186.05605,[M-H]-,20.0,val,O=C(O)/C=C/c1c[nH]c2ccccc12 +448875,O=C(O)/C=C/c1c[nH]c2ccccc12,186.05605,[M-H]-,20.0,val,O=C(O)/C=C/c1c[nH]c2ccccc12 +448876,O=C(O)/C=C/c1c[nH]c2ccccc12,186.05605,[M-H]-,20.0,val,O=C(O)/C=C/c1c[nH]c2ccccc12 +448877,O=C(O)/C=C/c1c[nH]c2ccccc12,186.05605,[M-H]-,60.0,val,O=C(O)/C=C/c1c[nH]c2ccccc12 +448878,O=C(O)/C=C/c1c[nH]c2ccccc12,186.05605,[M-H]-,30.0,val,O=C(O)/C=C/c1c[nH]c2ccccc12 +448879,O=C(O)/C=C/c1c[nH]c2ccccc12,186.05605,[M-H]-,20.0,val,O=C(O)/C=C/c1c[nH]c2ccccc12 +448880,O=S(=O)(NCc1ccncc1)c1cc(Cl)ccc1Cl,314.97673,[M-H]-,20.0,val,O=S(=O)(NCc1ccncc1)c1cc(Cl)ccc1Cl +448881,O=S(=O)(NCc1ccncc1)c1cc(Cl)ccc1Cl,314.97673,[M-H]-,20.0,val,O=S(=O)(NCc1ccncc1)c1cc(Cl)ccc1Cl +448882,O=S(=O)(NCc1ccncc1)c1cc(Cl)ccc1Cl,314.97673,[M-H]-,30.0,val,O=S(=O)(NCc1ccncc1)c1cc(Cl)ccc1Cl +448883,O=S(=O)(NCc1ccncc1)c1cc(Cl)ccc1Cl,314.97673,[M-H]-,60.0,val,O=S(=O)(NCc1ccncc1)c1cc(Cl)ccc1Cl +448884,O=S(=O)(NCc1ccncc1)c1cc(Cl)ccc1Cl,314.97673,[M-H]-,20.0,val,O=S(=O)(NCc1ccncc1)c1cc(Cl)ccc1Cl +448885,O=S(=O)(NCc1ccncc1)c1cc(Cl)ccc1Cl,314.97673,[M-H]-,45.0,val,O=S(=O)(NCc1ccncc1)c1cc(Cl)ccc1Cl +448886,O=S(=O)(NCc1ccncc1)c1cc(Cl)ccc1Cl,314.97673,[M-H]-,20.0,val,O=S(=O)(NCc1ccncc1)c1cc(Cl)ccc1Cl +448887,O=S(=O)(NCc1ccncc1)c1cc(Cl)ccc1Cl,314.97673,[M-H]-,60.0,val,O=S(=O)(NCc1ccncc1)c1cc(Cl)ccc1Cl +448888,O=c1cc(CSCc2ccc(Cl)c(Cl)c2)[nH]c(=O)[nH]1,314.97673,[M-H]-,20.0,val,O=c1cc(CSCc2ccc(Cl)c(Cl)c2)[nH]c(=O)[nH]1 +448889,O=c1cc(CSCc2ccc(Cl)c(Cl)c2)[nH]c(=O)[nH]1,314.97673,[M-H]-,20.0,val,O=c1cc(CSCc2ccc(Cl)c(Cl)c2)[nH]c(=O)[nH]1 +448890,O=c1cc(CSCc2ccc(Cl)c(Cl)c2)[nH]c(=O)[nH]1,314.97673,[M-H]-,60.0,val,O=c1cc(CSCc2ccc(Cl)c(Cl)c2)[nH]c(=O)[nH]1 +448891,O=c1cc(CSCc2ccc(Cl)c(Cl)c2)[nH]c(=O)[nH]1,314.97673,[M-H]-,15.0,val,O=c1cc(CSCc2ccc(Cl)c(Cl)c2)[nH]c(=O)[nH]1 +448892,O=c1cc(CSCc2ccc(Cl)c(Cl)c2)[nH]c(=O)[nH]1,314.97673,[M-H]-,20.0,val,O=c1cc(CSCc2ccc(Cl)c(Cl)c2)[nH]c(=O)[nH]1 +448893,O=c1cc(CSCc2ccc(Cl)c(Cl)c2)[nH]c(=O)[nH]1,314.97673,[M-H]-,20.0,val,O=c1cc(CSCc2ccc(Cl)c(Cl)c2)[nH]c(=O)[nH]1 +448894,O=c1cc(CSCc2ccc(Cl)c(Cl)c2)[nH]c(=O)[nH]1,314.97673,[M-H]-,15.0,val,O=c1cc(CSCc2ccc(Cl)c(Cl)c2)[nH]c(=O)[nH]1 +448895,O=c1cc(CSCc2ccc(Cl)c(Cl)c2)[nH]c(=O)[nH]1,314.97673,[M-H]-,60.0,val,O=c1cc(CSCc2ccc(Cl)c(Cl)c2)[nH]c(=O)[nH]1 +448896,O=c1cc(CSCc2ccc(Cl)c(Cl)c2)[nH]c(=O)[nH]1,350.95341,[M+Cl]-,20.0,val,O=c1cc(CSCc2ccc(Cl)c(Cl)c2)[nH]c(=O)[nH]1 +448897,O=c1cc(CSCc2ccc(Cl)c(Cl)c2)[nH]c(=O)[nH]1,350.95341,[M+Cl]-,20.0,val,O=c1cc(CSCc2ccc(Cl)c(Cl)c2)[nH]c(=O)[nH]1 +448898,O=c1cc(CSCc2ccc(Cl)c(Cl)c2)[nH]c(=O)[nH]1,350.95341,[M+Cl]-,60.0,val,O=c1cc(CSCc2ccc(Cl)c(Cl)c2)[nH]c(=O)[nH]1 +448899,O=c1cc(CSCc2ccc(Cl)c(Cl)c2)[nH]c(=O)[nH]1,350.95341,[M+Cl]-,15.0,val,O=c1cc(CSCc2ccc(Cl)c(Cl)c2)[nH]c(=O)[nH]1 +448900,O=c1cc(CSCc2ccc(Cl)c(Cl)c2)[nH]c(=O)[nH]1,350.95341,[M+Cl]-,20.0,val,O=c1cc(CSCc2ccc(Cl)c(Cl)c2)[nH]c(=O)[nH]1 +448901,O=c1cc(CSCc2c(Cl)cccc2Cl)[nH]c(=O)[nH]1,314.97673,[M-H]-,20.0,val,O=c1cc(CSCc2c(Cl)cccc2Cl)[nH]c(=O)[nH]1 +448902,O=c1cc(CSCc2c(Cl)cccc2Cl)[nH]c(=O)[nH]1,314.97673,[M-H]-,20.0,val,O=c1cc(CSCc2c(Cl)cccc2Cl)[nH]c(=O)[nH]1 +448903,O=c1cc(CSCc2c(Cl)cccc2Cl)[nH]c(=O)[nH]1,314.97673,[M-H]-,60.0,val,O=c1cc(CSCc2c(Cl)cccc2Cl)[nH]c(=O)[nH]1 +448904,O=c1cc(CSCc2c(Cl)cccc2Cl)[nH]c(=O)[nH]1,314.97673,[M-H]-,15.0,val,O=c1cc(CSCc2c(Cl)cccc2Cl)[nH]c(=O)[nH]1 +448905,O=c1cc(CSCc2c(Cl)cccc2Cl)[nH]c(=O)[nH]1,314.97673,[M-H]-,20.0,val,O=c1cc(CSCc2c(Cl)cccc2Cl)[nH]c(=O)[nH]1 +448906,O=c1cc(CSCc2ccc(Cl)cc2Cl)[nH]c(=O)[nH]1,314.97673,[M-H]-,20.0,val,O=c1cc(CSCc2ccc(Cl)cc2Cl)[nH]c(=O)[nH]1 +448907,O=c1cc(CSCc2ccc(Cl)cc2Cl)[nH]c(=O)[nH]1,314.97673,[M-H]-,20.0,val,O=c1cc(CSCc2ccc(Cl)cc2Cl)[nH]c(=O)[nH]1 +448908,O=c1cc(CSCc2ccc(Cl)cc2Cl)[nH]c(=O)[nH]1,314.97673,[M-H]-,60.0,val,O=c1cc(CSCc2ccc(Cl)cc2Cl)[nH]c(=O)[nH]1 +448909,O=c1cc(CSCc2ccc(Cl)cc2Cl)[nH]c(=O)[nH]1,314.97673,[M-H]-,15.0,val,O=c1cc(CSCc2ccc(Cl)cc2Cl)[nH]c(=O)[nH]1 +448910,O=c1cc(CSCc2ccc(Cl)cc2Cl)[nH]c(=O)[nH]1,314.97673,[M-H]-,20.0,val,O=c1cc(CSCc2ccc(Cl)cc2Cl)[nH]c(=O)[nH]1 +448911,O=S(=O)(NCc1ccc(Cl)cc1)c1ccc(Cl)nc1,314.97673,[M-H]-,20.0,val,O=S(=O)(NCc1ccc(Cl)cc1)c1ccc(Cl)nc1 +448912,O=S(=O)(NCc1ccc(Cl)cc1)c1ccc(Cl)nc1,314.97673,[M-H]-,20.0,val,O=S(=O)(NCc1ccc(Cl)cc1)c1ccc(Cl)nc1 +448913,O=S(=O)(NCc1ccc(Cl)cc1)c1ccc(Cl)nc1,314.97673,[M-H]-,45.0,val,O=S(=O)(NCc1ccc(Cl)cc1)c1ccc(Cl)nc1 +448914,O=S(=O)(NCc1ccc(Cl)cc1)c1ccc(Cl)nc1,314.97673,[M-H]-,60.0,val,O=S(=O)(NCc1ccc(Cl)cc1)c1ccc(Cl)nc1 +448915,O=S(=O)(NCc1ccc(Cl)cc1)c1ccc(Cl)nc1,314.97673,[M-H]-,20.0,val,O=S(=O)(NCc1ccc(Cl)cc1)c1ccc(Cl)nc1 +448916,O=S(=O)(NCc1ccc(Cl)cc1)c1ccc(Cl)nc1,314.97673,[M-H]-,20.0,val,O=S(=O)(NCc1ccc(Cl)cc1)c1ccc(Cl)nc1 +448917,O=S(=O)(NCc1ccc(Cl)cc1)c1ccc(Cl)nc1,314.97673,[M-H]-,45.0,val,O=S(=O)(NCc1ccc(Cl)cc1)c1ccc(Cl)nc1 +448918,O=S(=O)(NCc1ccc(Cl)cc1)c1ccc(Cl)nc1,314.97673,[M-H]-,60.0,val,O=S(=O)(NCc1ccc(Cl)cc1)c1ccc(Cl)nc1 +448919,O=S(=O)(NCc1ccc(Cl)cc1)c1ccc(Cl)nc1,350.95341,[M+Cl]-,20.0,val,O=S(=O)(NCc1ccc(Cl)cc1)c1ccc(Cl)nc1 +448920,O=S(=O)(NCc1ccc(Cl)cc1)c1ccc(Cl)nc1,350.95341,[M+Cl]-,20.0,val,O=S(=O)(NCc1ccc(Cl)cc1)c1ccc(Cl)nc1 +448921,O=S(=O)(NCc1ccc(Cl)cc1)c1ccc(Cl)nc1,350.95341,[M+Cl]-,60.0,val,O=S(=O)(NCc1ccc(Cl)cc1)c1ccc(Cl)nc1 +448922,O=S(=O)(NCc1ccc(Cl)cc1)c1ccc(Cl)nc1,350.95341,[M+Cl]-,30.0,val,O=S(=O)(NCc1ccc(Cl)cc1)c1ccc(Cl)nc1 +448923,O=S(=O)(NCc1ccc(Cl)cc1)c1ccc(Cl)nc1,350.95341,[M+Cl]-,20.0,val,O=S(=O)(NCc1ccc(Cl)cc1)c1ccc(Cl)nc1 +448924,Nc1cc(S(=O)(=O)Nc2ccccc2Cl)ccc1Cl,314.97673,[M-H]-,20.0,val,Nc1cc(S(=O)(=O)Nc2ccccc2Cl)ccc1Cl +448925,Nc1cc(S(=O)(=O)Nc2ccccc2Cl)ccc1Cl,314.97673,[M-H]-,20.0,val,Nc1cc(S(=O)(=O)Nc2ccccc2Cl)ccc1Cl +448926,Nc1cc(S(=O)(=O)Nc2ccccc2Cl)ccc1Cl,314.97673,[M-H]-,45.0,val,Nc1cc(S(=O)(=O)Nc2ccccc2Cl)ccc1Cl +448927,Nc1cc(S(=O)(=O)Nc2ccccc2Cl)ccc1Cl,314.97673,[M-H]-,60.0,val,Nc1cc(S(=O)(=O)Nc2ccccc2Cl)ccc1Cl +448928,Nc1cc(S(=O)(=O)Nc2ccccc2Cl)ccc1Cl,314.97673,[M-H]-,20.0,val,Nc1cc(S(=O)(=O)Nc2ccccc2Cl)ccc1Cl +448929,Nc1cc(S(=O)(=O)Nc2ccccc2Cl)ccc1Cl,314.97673,[M-H]-,60.0,val,Nc1cc(S(=O)(=O)Nc2ccccc2Cl)ccc1Cl +448930,Nc1cc(S(=O)(=O)Nc2ccccc2Cl)ccc1Cl,314.97673,[M-H]-,20.0,val,Nc1cc(S(=O)(=O)Nc2ccccc2Cl)ccc1Cl +448931,O=S(=O)(NCc1ccncc1)c1cc(Cl)ccc1Cl,316.99128,[M+H]+,20.0,val,O=S(=O)(NCc1ccncc1)c1cc(Cl)ccc1Cl +448932,O=S(=O)(NCc1ccncc1)c1cc(Cl)ccc1Cl,316.99128,[M+H]+,20.0,val,O=S(=O)(NCc1ccncc1)c1cc(Cl)ccc1Cl +448933,O=S(=O)(NCc1ccncc1)c1cc(Cl)ccc1Cl,316.99128,[M+H]+,45.0,val,O=S(=O)(NCc1ccncc1)c1cc(Cl)ccc1Cl +448934,O=S(=O)(NCc1ccncc1)c1cc(Cl)ccc1Cl,316.99128,[M+H]+,60.0,val,O=S(=O)(NCc1ccncc1)c1cc(Cl)ccc1Cl +448935,O=S(=O)(NCc1ccncc1)c1cc(Cl)ccc1Cl,316.99128,[M+H]+,20.0,val,O=S(=O)(NCc1ccncc1)c1cc(Cl)ccc1Cl +448936,Cc1cc(Cl)c(Sc2ccncc2S(N)(=O)=O)c(Cl)c1,348.96335,[M+H]+,20.0,val,Cc1cc(Cl)c(Sc2ccncc2S(N)(=O)=O)c(Cl)c1 +448937,Cc1cc(Cl)c(Sc2ccncc2S(N)(=O)=O)c(Cl)c1,348.96335,[M+H]+,20.0,val,Cc1cc(Cl)c(Sc2ccncc2S(N)(=O)=O)c(Cl)c1 +448938,Cc1cc(Cl)c(Sc2ccncc2S(N)(=O)=O)c(Cl)c1,348.96335,[M+H]+,60.0,val,Cc1cc(Cl)c(Sc2ccncc2S(N)(=O)=O)c(Cl)c1 +448939,Cc1cc(Cl)c(Sc2ccncc2S(N)(=O)=O)c(Cl)c1,348.96335,[M+H]+,20.0,val,Cc1cc(Cl)c(Sc2ccncc2S(N)(=O)=O)c(Cl)c1 +448940,Cc1cc(Cl)c(Sc2ccncc2S(N)(=O)=O)c(Cl)c1,348.96335,[M+H]+,60.0,val,Cc1cc(Cl)c(Sc2ccncc2S(N)(=O)=O)c(Cl)c1 +448941,C[C@@H](NC(=O)c1cc2nc(C(F)(F)F)cn2cc1)C(=O)O,300.06015,[M-H]-,20.0,val,C[C@@H](NC(=O)c1ccn2cc(C(F)(F)F)nc2c1)C(=O)O +448942,C[C@@H](NC(=O)c1cc2nc(C(F)(F)F)cn2cc1)C(=O)O,300.06015,[M-H]-,20.0,val,C[C@@H](NC(=O)c1ccn2cc(C(F)(F)F)nc2c1)C(=O)O +448943,C[C@@H](NC(=O)c1cc2nc(C(F)(F)F)cn2cc1)C(=O)O,300.06015,[M-H]-,60.0,val,C[C@@H](NC(=O)c1ccn2cc(C(F)(F)F)nc2c1)C(=O)O +448944,C[C@@H](NC(=O)c1cc2nc(C(F)(F)F)cn2cc1)C(=O)O,300.06015,[M-H]-,30.0,val,C[C@@H](NC(=O)c1ccn2cc(C(F)(F)F)nc2c1)C(=O)O +448945,C[C@@H](NC(=O)c1cc2nc(C(F)(F)F)cn2cc1)C(=O)O,300.06015,[M-H]-,20.0,val,C[C@@H](NC(=O)c1ccn2cc(C(F)(F)F)nc2c1)C(=O)O +448946,C[C@@H](NC(=O)c1cc2nc(C(F)(F)F)cn2cc1)C(=O)O,302.0747,[M+H]+,20.0,val,C[C@@H](NC(=O)c1ccn2cc(C(F)(F)F)nc2c1)C(=O)O +448947,C[C@@H](NC(=O)c1cc2nc(C(F)(F)F)cn2cc1)C(=O)O,302.0747,[M+H]+,20.0,val,C[C@@H](NC(=O)c1ccn2cc(C(F)(F)F)nc2c1)C(=O)O +448948,C[C@@H](NC(=O)c1cc2nc(C(F)(F)F)cn2cc1)C(=O)O,302.0747,[M+H]+,60.0,val,C[C@@H](NC(=O)c1ccn2cc(C(F)(F)F)nc2c1)C(=O)O +448949,C[C@@H](NC(=O)c1cc2nc(C(F)(F)F)cn2cc1)C(=O)O,302.0747,[M+H]+,20.0,val,C[C@@H](NC(=O)c1ccn2cc(C(F)(F)F)nc2c1)C(=O)O +448950,C[C@@H](NC(=O)c1cc2nc(C(F)(F)F)cn2cc1)C(=O)O,302.0747,[M+H]+,45.0,val,C[C@@H](NC(=O)c1ccn2cc(C(F)(F)F)nc2c1)C(=O)O +448951,O=C1OCCN1c1nnc(SCc2ccc(F)cc2)s1,312.02712,[M+H]+,20.0,val,O=C1OCCN1c1nnc(SCc2ccc(F)cc2)s1 +448952,O=C1OCCN1c1nnc(SCc2ccc(F)cc2)s1,312.02712,[M+H]+,20.0,val,O=C1OCCN1c1nnc(SCc2ccc(F)cc2)s1 +448953,O=C1OCCN1c1nnc(SCc2ccc(F)cc2)s1,312.02712,[M+H]+,60.0,val,O=C1OCCN1c1nnc(SCc2ccc(F)cc2)s1 +448954,O=C1OCCN1c1nnc(SCc2ccc(F)cc2)s1,312.02712,[M+H]+,30.0,val,O=C1OCCN1c1nnc(SCc2ccc(F)cc2)s1 +448955,O=C1OCCN1c1nnc(SCc2ccc(F)cc2)s1,312.02712,[M+H]+,20.0,val,O=C1OCCN1c1nnc(SCc2ccc(F)cc2)s1 +448956,Cc1nn2cc(NC(=O)c3cncnc3)ccc2n1,253.08433,[M-H]-,20.0,val,Cc1nc2ccc(NC(=O)c3cncnc3)cn2n1 +448957,Cc1nn2cc(NC(=O)c3cncnc3)ccc2n1,253.08433,[M-H]-,20.0,val,Cc1nc2ccc(NC(=O)c3cncnc3)cn2n1 +448958,Cc1nn2cc(NC(=O)c3cncnc3)ccc2n1,253.08433,[M-H]-,60.0,val,Cc1nc2ccc(NC(=O)c3cncnc3)cn2n1 +448959,Cc1nn2cc(NC(=O)c3cncnc3)ccc2n1,253.08433,[M-H]-,20.0,val,Cc1nc2ccc(NC(=O)c3cncnc3)cn2n1 +448960,Cc1nn2cc(NC(=O)c3cncnc3)ccc2n1,253.08433,[M-H]-,45.0,val,Cc1nc2ccc(NC(=O)c3cncnc3)cn2n1 +448961,Cc1nn2cc(NC(=O)c3cncnc3)ccc2n1,289.06101,[M+Cl]-,20.0,val,Cc1nc2ccc(NC(=O)c3cncnc3)cn2n1 +448962,Cc1nn2cc(NC(=O)c3cncnc3)ccc2n1,289.06101,[M+Cl]-,20.0,val,Cc1nc2ccc(NC(=O)c3cncnc3)cn2n1 +448963,Cc1nn2cc(NC(=O)c3cncnc3)ccc2n1,289.06101,[M+Cl]-,60.0,val,Cc1nc2ccc(NC(=O)c3cncnc3)cn2n1 +448964,Cc1nn2cc(NC(=O)c3cncnc3)ccc2n1,255.09888,[M+H]+,20.0,val,Cc1nc2ccc(NC(=O)c3cncnc3)cn2n1 +448965,Cc1nn2cc(NC(=O)c3cncnc3)ccc2n1,255.09888,[M+H]+,20.0,val,Cc1nc2ccc(NC(=O)c3cncnc3)cn2n1 +448966,Cc1nn2cc(NC(=O)c3cncnc3)ccc2n1,255.09888,[M+H]+,60.0,val,Cc1nc2ccc(NC(=O)c3cncnc3)cn2n1 +448967,Cc1nn2cc(NC(=O)c3cncnc3)ccc2n1,255.09888,[M+H]+,20.0,val,Cc1nc2ccc(NC(=O)c3cncnc3)cn2n1 +448968,Cc1nn2cc(NC(=O)c3cncnc3)ccc2n1,255.09888,[M+H]+,45.0,val,Cc1nc2ccc(NC(=O)c3cncnc3)cn2n1 +448969,Nc1nc2ncc(-c3cc(O)ccc3)nc2c(N)n1,255.09888,[M+H]+,20.0,val,Nc1nc(N)c2nc(-c3cccc(O)c3)cnc2n1 +448970,Nc1nc2ncc(-c3cc(O)ccc3)nc2c(N)n1,255.09888,[M+H]+,20.0,val,Nc1nc(N)c2nc(-c3cccc(O)c3)cnc2n1 +448971,Nc1nc2ncc(-c3cc(O)ccc3)nc2c(N)n1,255.09888,[M+H]+,60.0,val,Nc1nc(N)c2nc(-c3cccc(O)c3)cnc2n1 +448972,Nc1nc2ncc(-c3cc(O)ccc3)nc2c(N)n1,255.09888,[M+H]+,20.0,val,Nc1nc(N)c2nc(-c3cccc(O)c3)cnc2n1 +448973,Nc1nc2ncc(-c3cc(O)ccc3)nc2c(N)n1,255.09888,[M+H]+,60.0,val,Nc1nc(N)c2nc(-c3cccc(O)c3)cnc2n1 +448974,CCOC(=O)c1cc2ccccc2oc1=O,219.06518,[M+H]+,15.0,val,CCOC(=O)c1cc2ccccc2oc1=O +448975,CCOC(=O)c1cc2ccccc2oc1=O,219.06518,[M+H]+,15.0,val,CCOC(=O)c1cc2ccccc2oc1=O +448976,CCOC(=O)c1cc2ccccc2oc1=O,219.06518,[M+H]+,20.0,val,CCOC(=O)c1cc2ccccc2oc1=O +448977,CCOC(=O)c1cc2ccccc2oc1=O,219.06518,[M+H]+,60.0,val,CCOC(=O)c1cc2ccccc2oc1=O +448978,CCOC(=O)c1cc2ccccc2oc1=O,219.06518,[M+H]+,15.0,val,CCOC(=O)c1cc2ccccc2oc1=O +448979,CCOC(=O)c1cc2ccccc2oc1=O,241.04713,[M+Na]+,20.0,val,CCOC(=O)c1cc2ccccc2oc1=O +448980,CCOC(=O)c1cc2ccccc2oc1=O,241.04713,[M+Na]+,20.0,val,CCOC(=O)c1cc2ccccc2oc1=O +448981,CCOC(=O)c1cc2ccccc2oc1=O,241.04713,[M+Na]+,60.0,val,CCOC(=O)c1cc2ccccc2oc1=O +448982,CCOC(=O)c1cc2ccccc2oc1=O,241.04713,[M+Na]+,30.0,val,CCOC(=O)c1cc2ccccc2oc1=O +448983,CCOC(=O)c1cc2ccccc2oc1=O,241.04713,[M+Na]+,20.0,val,CCOC(=O)c1cc2ccccc2oc1=O +448984,CCOC(=O)c1cnc2ccc(OC)nc2c1Br,311.00258,[M+H]+,20.0,val,CCOC(=O)c1cnc2ccc(OC)nc2c1Br +448985,CCOC(=O)c1cnc2ccc(OC)nc2c1Br,311.00258,[M+H]+,20.0,val,CCOC(=O)c1cnc2ccc(OC)nc2c1Br +448986,CCOC(=O)c1cnc2ccc(OC)nc2c1Br,311.00258,[M+H]+,60.0,val,CCOC(=O)c1cnc2ccc(OC)nc2c1Br +448987,CCOC(=O)c1cnc2ccc(OC)nc2c1Br,311.00258,[M+H]+,30.0,val,CCOC(=O)c1cnc2ccc(OC)nc2c1Br +448988,CCOC(=O)c1cnc2ccc(OC)nc2c1Br,311.00258,[M+H]+,20.0,val,CCOC(=O)c1cnc2ccc(OC)nc2c1Br +448989,CC(Cn1cnc2ccc(Br)cc2c1=O)C(=O)O,308.98803,[M-H]-,20.0,val,CC(Cn1cnc2ccc(Br)cc2c1=O)C(=O)O +448990,CC(Cn1cnc2ccc(Br)cc2c1=O)C(=O)O,308.98803,[M-H]-,20.0,val,CC(Cn1cnc2ccc(Br)cc2c1=O)C(=O)O +448991,CC(Cn1cnc2ccc(Br)cc2c1=O)C(=O)O,308.98803,[M-H]-,60.0,val,CC(Cn1cnc2ccc(Br)cc2c1=O)C(=O)O +448992,CC(Cn1cnc2ccc(Br)cc2c1=O)C(=O)O,308.98803,[M-H]-,15.0,val,CC(Cn1cnc2ccc(Br)cc2c1=O)C(=O)O +448993,CC(Cn1cnc2ccc(Br)cc2c1=O)C(=O)O,308.98803,[M-H]-,20.0,val,CC(Cn1cnc2ccc(Br)cc2c1=O)C(=O)O +448994,CC(Cn1cnc2ccc(Br)cc2c1=O)C(=O)O,308.98803,[M-H]-,15.0,val,CC(Cn1cnc2ccc(Br)cc2c1=O)C(=O)O +448995,CC(Cn1cnc2ccc(Br)cc2c1=O)C(=O)O,308.98803,[M-H]-,20.0,val,CC(Cn1cnc2ccc(Br)cc2c1=O)C(=O)O +448996,CC(Cn1cnc2ccc(Br)cc2c1=O)C(=O)O,308.98803,[M-H]-,60.0,val,CC(Cn1cnc2ccc(Br)cc2c1=O)C(=O)O +448997,NNC(=O)c1ccc(COc2ccccc2Br)o1,311.00258,[M+H]+,20.0,val,NNC(=O)c1ccc(COc2ccccc2Br)o1 +448998,NNC(=O)c1ccc(COc2ccccc2Br)o1,311.00258,[M+H]+,20.0,val,NNC(=O)c1ccc(COc2ccccc2Br)o1 +448999,NNC(=O)c1ccc(COc2ccccc2Br)o1,311.00258,[M+H]+,60.0,val,NNC(=O)c1ccc(COc2ccccc2Br)o1 +449000,NNC(=O)c1ccc(COc2ccccc2Br)o1,311.00258,[M+H]+,15.0,val,NNC(=O)c1ccc(COc2ccccc2Br)o1 +449001,NNC(=O)c1ccc(COc2ccccc2Br)o1,311.00258,[M+H]+,20.0,val,NNC(=O)c1ccc(COc2ccccc2Br)o1 +449002,NNC(=O)c1ccc(COc2ccccc2Br)o1,311.00258,[M+H]+,20.0,val,NNC(=O)c1ccc(COc2ccccc2Br)o1 +449003,NNC(=O)c1ccc(COc2ccccc2Br)o1,311.00258,[M+H]+,15.0,val,NNC(=O)c1ccc(COc2ccccc2Br)o1 +449004,NNC(=O)c1ccc(COc2ccccc2Br)o1,311.00258,[M+H]+,60.0,val,NNC(=O)c1ccc(COc2ccccc2Br)o1 +449005,CC(Cn1cnc2ccc(Br)cc2c1=O)C(=O)O,311.00258,[M+H]+,20.0,val,CC(Cn1cnc2ccc(Br)cc2c1=O)C(=O)O +449006,CC(Cn1cnc2ccc(Br)cc2c1=O)C(=O)O,311.00258,[M+H]+,20.0,val,CC(Cn1cnc2ccc(Br)cc2c1=O)C(=O)O +449007,CC(Cn1cnc2ccc(Br)cc2c1=O)C(=O)O,311.00258,[M+H]+,45.0,val,CC(Cn1cnc2ccc(Br)cc2c1=O)C(=O)O +449008,CC(Cn1cnc2ccc(Br)cc2c1=O)C(=O)O,311.00258,[M+H]+,60.0,val,CC(Cn1cnc2ccc(Br)cc2c1=O)C(=O)O +449009,CC(Cn1cnc2ccc(Br)cc2c1=O)C(=O)O,311.00258,[M+H]+,20.0,val,CC(Cn1cnc2ccc(Br)cc2c1=O)C(=O)O +449010,C/C(=N\NC(=O)c1ccc(Br)o1)c1ccc(C)o1,311.00258,[M+H]+,20.0,val,C/C(=N\NC(=O)c1ccc(Br)o1)c1ccc(C)o1 +449011,C/C(=N\NC(=O)c1ccc(Br)o1)c1ccc(C)o1,311.00258,[M+H]+,20.0,val,C/C(=N\NC(=O)c1ccc(Br)o1)c1ccc(C)o1 +449012,C/C(=N\NC(=O)c1ccc(Br)o1)c1ccc(C)o1,311.00258,[M+H]+,60.0,val,C/C(=N\NC(=O)c1ccc(Br)o1)c1ccc(C)o1 +449013,C/C(=N\NC(=O)c1ccc(Br)o1)c1ccc(C)o1,311.00258,[M+H]+,30.0,val,C/C(=N\NC(=O)c1ccc(Br)o1)c1ccc(C)o1 +449014,C/C(=N\NC(=O)c1ccc(Br)o1)c1ccc(C)o1,311.00258,[M+H]+,20.0,val,C/C(=N\NC(=O)c1ccc(Br)o1)c1ccc(C)o1 +449015,O=C(Nc1nccs1)C1C2CC3C(OC(=O)C31)C2Br,340.9601,[M-H]-,20.0,val,O=C(Nc1nccs1)C1C2CC3C(OC(=O)C31)C2Br +449016,O=C(Nc1nccs1)C1C2CC3C(OC(=O)C31)C2Br,340.9601,[M-H]-,20.0,val,O=C(Nc1nccs1)C1C2CC3C(OC(=O)C31)C2Br +449017,O=C(Nc1nccs1)C1C2CC3C(OC(=O)C31)C2Br,340.9601,[M-H]-,60.0,val,O=C(Nc1nccs1)C1C2CC3C(OC(=O)C31)C2Br +449018,O=C(Nc1nccs1)C1C2CC3C(OC(=O)C31)C2Br,340.9601,[M-H]-,15.0,val,O=C(Nc1nccs1)C1C2CC3C(OC(=O)C31)C2Br +449019,O=C(Nc1nccs1)C1C2CC3C(OC(=O)C31)C2Br,340.9601,[M-H]-,20.0,val,O=C(Nc1nccs1)C1C2CC3C(OC(=O)C31)C2Br +449020,O=C(NCCNC(=O)c1cccs1)c1ccc(Br)o1,340.9601,[M-H]-,20.0,val,O=C(NCCNC(=O)c1cccs1)c1ccc(Br)o1 +449021,O=C(NCCNC(=O)c1cccs1)c1ccc(Br)o1,340.9601,[M-H]-,20.0,val,O=C(NCCNC(=O)c1cccs1)c1ccc(Br)o1 +449022,O=C(NCCNC(=O)c1cccs1)c1ccc(Br)o1,340.9601,[M-H]-,60.0,val,O=C(NCCNC(=O)c1cccs1)c1ccc(Br)o1 +449023,O=C(NCCNC(=O)c1cccs1)c1ccc(Br)o1,340.9601,[M-H]-,30.0,val,O=C(NCCNC(=O)c1cccs1)c1ccc(Br)o1 +449024,O=C(NCCNC(=O)c1cccs1)c1ccc(Br)o1,340.9601,[M-H]-,20.0,val,O=C(NCCNC(=O)c1cccs1)c1ccc(Br)o1 +449025,O=C(NCCNC(=O)c1cccs1)c1ccc(Br)o1,340.9601,[M-H]-,20.0,val,O=C(NCCNC(=O)c1cccs1)c1ccc(Br)o1 +449026,O=C(NCCNC(=O)c1cccs1)c1ccc(Br)o1,340.9601,[M-H]-,60.0,val,O=C(NCCNC(=O)c1cccs1)c1ccc(Br)o1 +449027,O=C(NCCNC(=O)c1cccs1)c1ccc(Br)o1,340.9601,[M-H]-,30.0,val,O=C(NCCNC(=O)c1cccs1)c1ccc(Br)o1 +449028,O=C(NCCNC(=O)c1cccs1)c1ccc(Br)o1,376.93678,[M+Cl]-,20.0,val,O=C(NCCNC(=O)c1cccs1)c1ccc(Br)o1 +449029,O=C(NCCNC(=O)c1cccs1)c1ccc(Br)o1,376.93678,[M+Cl]-,20.0,val,O=C(NCCNC(=O)c1cccs1)c1ccc(Br)o1 +449030,O=C(NCCNC(=O)c1cccs1)c1ccc(Br)o1,376.93678,[M+Cl]-,60.0,val,O=C(NCCNC(=O)c1cccs1)c1ccc(Br)o1 +449031,O=C(NCCNC(=O)c1cccs1)c1ccc(Br)o1,376.93678,[M+Cl]-,15.0,val,O=C(NCCNC(=O)c1cccs1)c1ccc(Br)o1 +449032,O=C(NCCNC(=O)c1cccs1)c1ccc(Br)o1,376.93678,[M+Cl]-,15.0,val,O=C(NCCNC(=O)c1cccs1)c1ccc(Br)o1 +449033,O=C(NCCNC(=O)c1cccs1)c1ccc(Br)o1,376.93678,[M+Cl]-,60.0,val,O=C(NCCNC(=O)c1cccs1)c1ccc(Br)o1 +449034,O=C(NCCNC(=O)c1cccs1)c1ccc(Br)o1,386.96558,[M+FA]-,20.0,val,O=C(NCCNC(=O)c1cccs1)c1ccc(Br)o1 +449035,O=C(NCCNC(=O)c1cccs1)c1ccc(Br)o1,386.96558,[M+FA]-,20.0,val,O=C(NCCNC(=O)c1cccs1)c1ccc(Br)o1 +449036,O=C(NCCNC(=O)c1cccs1)c1ccc(Br)o1,386.96558,[M+FA]-,60.0,val,O=C(NCCNC(=O)c1cccs1)c1ccc(Br)o1 +449037,O=C(NCCNC(=O)c1cccs1)c1ccc(Br)o1,386.96558,[M+FA]-,15.0,val,O=C(NCCNC(=O)c1cccs1)c1ccc(Br)o1 +449038,O=C(NCCNC(=O)c1cccs1)c1ccc(Br)o1,386.96558,[M+FA]-,20.0,val,O=C(NCCNC(=O)c1cccs1)c1ccc(Br)o1 +449039,O=C(NCCNC(=O)c1cccs1)c1ccc(Br)o1,342.97465,[M+H]+,30.0,val,O=C(NCCNC(=O)c1cccs1)c1ccc(Br)o1 +449040,O=C(NCCNC(=O)c1cccs1)c1ccc(Br)o1,342.97465,[M+H]+,30.0,val,O=C(NCCNC(=O)c1cccs1)c1ccc(Br)o1 +449041,O=C(NCCNC(=O)c1cccs1)c1ccc(Br)o1,342.97465,[M+H]+,20.0,val,O=C(NCCNC(=O)c1cccs1)c1ccc(Br)o1 +449042,O=C(NCCNC(=O)c1cccs1)c1ccc(Br)o1,342.97465,[M+H]+,60.0,val,O=C(NCCNC(=O)c1cccs1)c1ccc(Br)o1 +449043,O=C(NCCNC(=O)c1cccs1)c1ccc(Br)o1,342.97465,[M+H]+,30.0,val,O=C(NCCNC(=O)c1cccs1)c1ccc(Br)o1 +449044,O=C(Nc1nccs1)C1C2CC3C(OC(=O)C31)C2Br,342.97465,[M+H]+,20.0,val,O=C(Nc1nccs1)C1C2CC3C(OC(=O)C31)C2Br +449045,O=C(Nc1nccs1)C1C2CC3C(OC(=O)C31)C2Br,342.97465,[M+H]+,20.0,val,O=C(Nc1nccs1)C1C2CC3C(OC(=O)C31)C2Br +449046,O=C(Nc1nccs1)C1C2CC3C(OC(=O)C31)C2Br,342.97465,[M+H]+,45.0,val,O=C(Nc1nccs1)C1C2CC3C(OC(=O)C31)C2Br +449047,O=C(Nc1nccs1)C1C2CC3C(OC(=O)C31)C2Br,342.97465,[M+H]+,60.0,val,O=C(Nc1nccs1)C1C2CC3C(OC(=O)C31)C2Br +449048,O=C(Nc1nccs1)C1C2CC3C(OC(=O)C31)C2Br,342.97465,[M+H]+,20.0,val,O=C(Nc1nccs1)C1C2CC3C(OC(=O)C31)C2Br +449049,O=C(c1ccc(Br)o1)N1CCC(Oc2nccs2)C1,342.97465,[M+H]+,15.0,val,O=C(c1ccc(Br)o1)N1CCC(Oc2nccs2)C1 +449050,O=C(c1ccc(Br)o1)N1CCC(Oc2nccs2)C1,342.97465,[M+H]+,15.0,val,O=C(c1ccc(Br)o1)N1CCC(Oc2nccs2)C1 +449051,O=C(c1ccc(Br)o1)N1CCC(Oc2nccs2)C1,342.97465,[M+H]+,20.0,val,O=C(c1ccc(Br)o1)N1CCC(Oc2nccs2)C1 +449052,O=C(c1ccc(Br)o1)N1CCC(Oc2nccs2)C1,342.97465,[M+H]+,60.0,val,O=C(c1ccc(Br)o1)N1CCC(Oc2nccs2)C1 +449053,O=C(c1ccc(Br)o1)N1CCC(Oc2nccs2)C1,342.97465,[M+H]+,15.0,val,O=C(c1ccc(Br)o1)N1CCC(Oc2nccs2)C1 +449054,Cn1ccnc1SCC(=O)Nc1cc(Cl)cc(Cl)c1,316.00726,[M+H]+,30.0,val,Cn1ccnc1SCC(=O)Nc1cc(Cl)cc(Cl)c1 +449055,Cn1ccnc1SCC(=O)Nc1cc(Cl)cc(Cl)c1,316.00726,[M+H]+,30.0,val,Cn1ccnc1SCC(=O)Nc1cc(Cl)cc(Cl)c1 +449056,Cn1ccnc1SCC(=O)Nc1cc(Cl)cc(Cl)c1,316.00726,[M+H]+,20.0,val,Cn1ccnc1SCC(=O)Nc1cc(Cl)cc(Cl)c1 +449057,Cn1ccnc1SCC(=O)Nc1cc(Cl)cc(Cl)c1,316.00726,[M+H]+,60.0,val,Cn1ccnc1SCC(=O)Nc1cc(Cl)cc(Cl)c1 +449058,Cn1ccnc1SCC(=O)Nc1cc(Cl)cc(Cl)c1,316.00726,[M+H]+,30.0,val,Cn1ccnc1SCC(=O)Nc1cc(Cl)cc(Cl)c1 +449059,Cn1ccnc1SCC(=O)Nc1cc(Cl)ccc1Cl,316.00726,[M+H]+,20.0,val,Cn1ccnc1SCC(=O)Nc1cc(Cl)ccc1Cl +449060,Cn1ccnc1SCC(=O)Nc1cc(Cl)ccc1Cl,316.00726,[M+H]+,20.0,val,Cn1ccnc1SCC(=O)Nc1cc(Cl)ccc1Cl +449061,Cn1ccnc1SCC(=O)Nc1cc(Cl)ccc1Cl,316.00726,[M+H]+,60.0,val,Cn1ccnc1SCC(=O)Nc1cc(Cl)ccc1Cl +449062,Cn1ccnc1SCC(=O)Nc1cc(Cl)ccc1Cl,316.00726,[M+H]+,30.0,val,Cn1ccnc1SCC(=O)Nc1cc(Cl)ccc1Cl +449063,Cn1ccnc1SCC(=O)Nc1cc(Cl)ccc1Cl,316.00726,[M+H]+,20.0,val,Cn1ccnc1SCC(=O)Nc1cc(Cl)ccc1Cl +449064,Cn1ccnc1SCC(=O)Nc1cc(Cl)ccc1Cl,316.00726,[M+H]+,60.0,val,Cn1ccnc1SCC(=O)Nc1cc(Cl)ccc1Cl +449065,Cn1ccnc1SCC(=O)Nc1cc(Cl)ccc1Cl,316.00726,[M+H]+,30.0,val,Cn1ccnc1SCC(=O)Nc1cc(Cl)ccc1Cl +449066,Cn1ccnc1SCC(=O)Nc1cc(Cl)ccc1Cl,316.00726,[M+H]+,20.0,val,Cn1ccnc1SCC(=O)Nc1cc(Cl)ccc1Cl +449067,CSc1nc(=O)c(-c2c(NC(C)=O)ccc(Cl)c2)n[nH]1,309.02185,[M-H]-,20.0,val,CSc1nc(=O)c(-c2cc(Cl)ccc2NC(C)=O)n[nH]1 +449068,CSc1nc(=O)c(-c2c(NC(C)=O)ccc(Cl)c2)n[nH]1,309.02185,[M-H]-,20.0,val,CSc1nc(=O)c(-c2cc(Cl)ccc2NC(C)=O)n[nH]1 +449069,CSc1nc(=O)c(-c2c(NC(C)=O)ccc(Cl)c2)n[nH]1,309.02185,[M-H]-,60.0,val,CSc1nc(=O)c(-c2cc(Cl)ccc2NC(C)=O)n[nH]1 +449070,CSc1nc(=O)c(-c2c(NC(C)=O)ccc(Cl)c2)n[nH]1,309.02185,[M-H]-,20.0,val,CSc1nc(=O)c(-c2cc(Cl)ccc2NC(C)=O)n[nH]1 +449071,CSc1nc(=O)c(-c2c(NC(C)=O)ccc(Cl)c2)n[nH]1,309.02185,[M-H]-,45.0,val,CSc1nc(=O)c(-c2cc(Cl)ccc2NC(C)=O)n[nH]1 +449072,CSc1nc(=O)c(-c2c(NC(C)=O)ccc(Cl)c2)n[nH]1,311.0364,[M+H]+,20.0,val,CSc1nc(=O)c(-c2cc(Cl)ccc2NC(C)=O)n[nH]1 +449073,CSc1nc(=O)c(-c2c(NC(C)=O)ccc(Cl)c2)n[nH]1,311.0364,[M+H]+,20.0,val,CSc1nc(=O)c(-c2cc(Cl)ccc2NC(C)=O)n[nH]1 +449074,CSc1nc(=O)c(-c2c(NC(C)=O)ccc(Cl)c2)n[nH]1,311.0364,[M+H]+,60.0,val,CSc1nc(=O)c(-c2cc(Cl)ccc2NC(C)=O)n[nH]1 +449075,CSc1nc(=O)c(-c2c(NC(C)=O)ccc(Cl)c2)n[nH]1,311.0364,[M+H]+,15.0,val,CSc1nc(=O)c(-c2cc(Cl)ccc2NC(C)=O)n[nH]1 +449076,CSc1nc(=O)c(-c2c(NC(C)=O)ccc(Cl)c2)n[nH]1,311.0364,[M+H]+,20.0,val,CSc1nc(=O)c(-c2cc(Cl)ccc2NC(C)=O)n[nH]1 +449077,CSc1nc(=O)c(-c2cc(Cl)ccc2NC(C)=O)n[nH]1,309.02185,[M-H]-,20.0,val,CSc1nc(=O)c(-c2cc(Cl)ccc2NC(C)=O)n[nH]1 +449078,CSc1nc(=O)c(-c2cc(Cl)ccc2NC(C)=O)n[nH]1,309.02185,[M-H]-,20.0,val,CSc1nc(=O)c(-c2cc(Cl)ccc2NC(C)=O)n[nH]1 +449079,CSc1nc(=O)c(-c2cc(Cl)ccc2NC(C)=O)n[nH]1,309.02185,[M-H]-,45.0,val,CSc1nc(=O)c(-c2cc(Cl)ccc2NC(C)=O)n[nH]1 +449080,CSc1nc(=O)c(-c2cc(Cl)ccc2NC(C)=O)n[nH]1,309.02185,[M-H]-,60.0,val,CSc1nc(=O)c(-c2cc(Cl)ccc2NC(C)=O)n[nH]1 +449081,CSc1nc(=O)c(-c2cc(Cl)ccc2NC(C)=O)n[nH]1,309.02185,[M-H]-,20.0,val,CSc1nc(=O)c(-c2cc(Cl)ccc2NC(C)=O)n[nH]1 +449082,CSc1nc(=O)c(-c2cc(Cl)ccc2NC(C)=O)n[nH]1,309.02185,[M-H]-,20.0,val,CSc1nc(=O)c(-c2cc(Cl)ccc2NC(C)=O)n[nH]1 +449083,CSc1nc(=O)c(-c2cc(Cl)ccc2NC(C)=O)n[nH]1,309.02185,[M-H]-,45.0,val,CSc1nc(=O)c(-c2cc(Cl)ccc2NC(C)=O)n[nH]1 +449084,CSc1nc(=O)c(-c2cc(Cl)ccc2NC(C)=O)n[nH]1,309.02185,[M-H]-,60.0,val,CSc1nc(=O)c(-c2cc(Cl)ccc2NC(C)=O)n[nH]1 +449085,CSc1nc(=O)c(-c2cc(Cl)ccc2NC(C)=O)n[nH]1,311.0364,[M+H]+,20.0,val,CSc1nc(=O)c(-c2cc(Cl)ccc2NC(C)=O)n[nH]1 +449086,CSc1nc(=O)c(-c2cc(Cl)ccc2NC(C)=O)n[nH]1,311.0364,[M+H]+,20.0,val,CSc1nc(=O)c(-c2cc(Cl)ccc2NC(C)=O)n[nH]1 +449087,CSc1nc(=O)c(-c2cc(Cl)ccc2NC(C)=O)n[nH]1,311.0364,[M+H]+,60.0,val,CSc1nc(=O)c(-c2cc(Cl)ccc2NC(C)=O)n[nH]1 +449088,CSc1nc(=O)c(-c2cc(Cl)ccc2NC(C)=O)n[nH]1,311.0364,[M+H]+,15.0,val,CSc1nc(=O)c(-c2cc(Cl)ccc2NC(C)=O)n[nH]1 +449089,CSc1nc(=O)c(-c2cc(Cl)ccc2NC(C)=O)n[nH]1,311.0364,[M+H]+,20.0,val,CSc1nc(=O)c(-c2cc(Cl)ccc2NC(C)=O)n[nH]1 +449090,Cc1nn(-c2c(F)cc(C(=O)O)cc2)c(C)c1,233.07318,[M-H]-,20.0,val,Cc1cc(C)n(-c2ccc(C(=O)O)cc2F)n1 +449091,Cc1nn(-c2c(F)cc(C(=O)O)cc2)c(C)c1,233.07318,[M-H]-,20.0,val,Cc1cc(C)n(-c2ccc(C(=O)O)cc2F)n1 +449092,Cc1nn(-c2c(F)cc(C(=O)O)cc2)c(C)c1,233.07318,[M-H]-,60.0,val,Cc1cc(C)n(-c2ccc(C(=O)O)cc2F)n1 +449093,Cc1nn(-c2c(F)cc(C(=O)O)cc2)c(C)c1,233.07318,[M-H]-,30.0,val,Cc1cc(C)n(-c2ccc(C(=O)O)cc2F)n1 +449094,Cc1nn(-c2c(F)cc(C(=O)O)cc2)c(C)c1,233.07318,[M-H]-,20.0,val,Cc1cc(C)n(-c2ccc(C(=O)O)cc2F)n1 +449095,Cc1nn(-c2c(F)cc(C(=O)O)cc2)c(C)c1,233.07318,[M-H]-,60.0,val,Cc1cc(C)n(-c2ccc(C(=O)O)cc2F)n1 +449096,Cc1nn(-c2c(F)cc(C(=O)O)cc2)c(C)c1,233.07318,[M-H]-,30.0,val,Cc1cc(C)n(-c2ccc(C(=O)O)cc2F)n1 +449097,Cc1nn(-c2c(F)cc(C(=O)O)cc2)c(C)c1,233.07318,[M-H]-,20.0,val,Cc1cc(C)n(-c2ccc(C(=O)O)cc2F)n1 +449098,Cc1nn(-c2c(F)cc(C(=O)O)cc2)c(C)c1,235.08773,[M+H]+,20.0,val,Cc1cc(C)n(-c2ccc(C(=O)O)cc2F)n1 +449099,Cc1nn(-c2c(F)cc(C(=O)O)cc2)c(C)c1,235.08773,[M+H]+,20.0,val,Cc1cc(C)n(-c2ccc(C(=O)O)cc2F)n1 +449100,Cc1nn(-c2c(F)cc(C(=O)O)cc2)c(C)c1,235.08773,[M+H]+,60.0,val,Cc1cc(C)n(-c2ccc(C(=O)O)cc2F)n1 +449101,Cc1nn(-c2c(F)cc(C(=O)O)cc2)c(C)c1,235.08773,[M+H]+,20.0,val,Cc1cc(C)n(-c2ccc(C(=O)O)cc2F)n1 +449102,Cc1nn(-c2c(F)cc(C(=O)O)cc2)c(C)c1,235.08773,[M+H]+,45.0,val,Cc1cc(C)n(-c2ccc(C(=O)O)cc2F)n1 +449103,Cc1nn(-c2c(F)cc(C(=O)O)cc2)c(C)c1,235.08773,[M+H]+,60.0,val,Cc1cc(C)n(-c2ccc(C(=O)O)cc2F)n1 +449104,Cc1nn(-c2c(F)cc(C(=O)O)cc2)c(C)c1,235.08773,[M+H]+,20.0,val,Cc1cc(C)n(-c2ccc(C(=O)O)cc2F)n1 +449105,Cc1nn(-c2c(F)cc(C(=O)O)cc2)c(C)c1,235.08773,[M+H]+,45.0,val,Cc1cc(C)n(-c2ccc(C(=O)O)cc2F)n1 +449106,Cc1nn(-c2ccc(F)cc2)c(C)c1C(=O)O,235.08773,[M+H]+,20.0,val,Cc1nn(-c2ccc(F)cc2)c(C)c1C(=O)O +449107,Cc1nn(-c2ccc(F)cc2)c(C)c1C(=O)O,235.08773,[M+H]+,20.0,val,Cc1nn(-c2ccc(F)cc2)c(C)c1C(=O)O +449108,Cc1nn(-c2ccc(F)cc2)c(C)c1C(=O)O,235.08773,[M+H]+,60.0,val,Cc1nn(-c2ccc(F)cc2)c(C)c1C(=O)O +449109,Cc1nn(-c2ccc(F)cc2)c(C)c1C(=O)O,235.08773,[M+H]+,20.0,val,Cc1nn(-c2ccc(F)cc2)c(C)c1C(=O)O +449110,Cc1nn(-c2ccc(F)cc2)c(C)c1C(=O)O,235.08773,[M+H]+,45.0,val,Cc1nn(-c2ccc(F)cc2)c(C)c1C(=O)O +449111,Cc1nn(-c2ccc(F)cc2)c(C)c1C(=O)O,235.08773,[M+H]+,60.0,val,Cc1nn(-c2ccc(F)cc2)c(C)c1C(=O)O +449112,Cc1nn(-c2ccc(F)cc2)c(C)c1C(=O)O,235.08773,[M+H]+,20.0,val,Cc1nn(-c2ccc(F)cc2)c(C)c1C(=O)O +449113,Cc1nn(-c2ccc(F)cc2)c(C)c1C(=O)O,235.08773,[M+H]+,45.0,val,Cc1nn(-c2ccc(F)cc2)c(C)c1C(=O)O +449114,O=S(=O)(Cc1ccc(F)cc1)Nc1cnccc1,265.04525,[M-H]-,20.0,val,O=S(=O)(Cc1ccc(F)cc1)Nc1cccnc1 +449115,O=S(=O)(Cc1ccc(F)cc1)Nc1cnccc1,265.04525,[M-H]-,20.0,val,O=S(=O)(Cc1ccc(F)cc1)Nc1cccnc1 +449116,O=S(=O)(Cc1ccc(F)cc1)Nc1cnccc1,265.04525,[M-H]-,60.0,val,O=S(=O)(Cc1ccc(F)cc1)Nc1cccnc1 +449117,O=S(=O)(Cc1ccc(F)cc1)Nc1cnccc1,265.04525,[M-H]-,30.0,val,O=S(=O)(Cc1ccc(F)cc1)Nc1cccnc1 +449118,O=S(=O)(Cc1ccc(F)cc1)Nc1cnccc1,265.04525,[M-H]-,20.0,val,O=S(=O)(Cc1ccc(F)cc1)Nc1cccnc1 +449119,O=S(=O)(Cc1ccc(F)cc1)Nc1cnccc1,265.04525,[M-H]-,60.0,val,O=S(=O)(Cc1ccc(F)cc1)Nc1cccnc1 +449120,O=S(=O)(Cc1ccc(F)cc1)Nc1cnccc1,265.04525,[M-H]-,30.0,val,O=S(=O)(Cc1ccc(F)cc1)Nc1cccnc1 +449121,O=S(=O)(Cc1ccc(F)cc1)Nc1cnccc1,265.04525,[M-H]-,20.0,val,O=S(=O)(Cc1ccc(F)cc1)Nc1cccnc1 +449122,O=S(=O)(Cc1ccc(F)cc1)Nc1cnccc1,267.0598,[M+H]+,20.0,val,O=S(=O)(Cc1ccc(F)cc1)Nc1cccnc1 +449123,O=S(=O)(Cc1ccc(F)cc1)Nc1cnccc1,267.0598,[M+H]+,20.0,val,O=S(=O)(Cc1ccc(F)cc1)Nc1cccnc1 +449124,O=S(=O)(Cc1ccc(F)cc1)Nc1cnccc1,267.0598,[M+H]+,60.0,val,O=S(=O)(Cc1ccc(F)cc1)Nc1cccnc1 +449125,O=S(=O)(Cc1ccc(F)cc1)Nc1cnccc1,267.0598,[M+H]+,30.0,val,O=S(=O)(Cc1ccc(F)cc1)Nc1cccnc1 +449126,O=S(=O)(Cc1ccc(F)cc1)Nc1cnccc1,267.0598,[M+H]+,20.0,val,O=S(=O)(Cc1ccc(F)cc1)Nc1cccnc1 +449127,O=S(=O)(Cc1ccc(F)cc1)Nc1cnccc1,267.0598,[M+H]+,60.0,val,O=S(=O)(Cc1ccc(F)cc1)Nc1cccnc1 +449128,O=S(=O)(Cc1ccc(F)cc1)Nc1cnccc1,267.0598,[M+H]+,30.0,val,O=S(=O)(Cc1ccc(F)cc1)Nc1cccnc1 +449129,O=S(=O)(Cc1ccc(F)cc1)Nc1cnccc1,267.0598,[M+H]+,20.0,val,O=S(=O)(Cc1ccc(F)cc1)Nc1cccnc1 +449130,O=C(O)C1CCN1S(=O)(=O)c1cc2ccccc2o1,280.02852,[M-H]-,20.0,val,O=C(O)C1CCN1S(=O)(=O)c1cc2ccccc2o1 +449131,O=C(O)C1CCN1S(=O)(=O)c1cc2ccccc2o1,280.02852,[M-H]-,20.0,val,O=C(O)C1CCN1S(=O)(=O)c1cc2ccccc2o1 +449132,O=C(O)C1CCN1S(=O)(=O)c1cc2ccccc2o1,280.02852,[M-H]-,60.0,val,O=C(O)C1CCN1S(=O)(=O)c1cc2ccccc2o1 +449133,O=C(O)C1CCN1S(=O)(=O)c1cc2ccccc2o1,280.02852,[M-H]-,15.0,val,O=C(O)C1CCN1S(=O)(=O)c1cc2ccccc2o1 +449134,O=C(O)C1CCN1S(=O)(=O)c1cc2ccccc2o1,280.02852,[M-H]-,20.0,val,O=C(O)C1CCN1S(=O)(=O)c1cc2ccccc2o1 +449135,Clc1cnccc1N1CC(Cn2cc(Br)cn2)C1,327.00066,[M+H]+,20.0,val,Clc1cnccc1N1CC(Cn2cc(Br)cn2)C1 +449136,Clc1cnccc1N1CC(Cn2cc(Br)cn2)C1,327.00066,[M+H]+,20.0,val,Clc1cnccc1N1CC(Cn2cc(Br)cn2)C1 +449137,Clc1cnccc1N1CC(Cn2cc(Br)cn2)C1,327.00066,[M+H]+,45.0,val,Clc1cnccc1N1CC(Cn2cc(Br)cn2)C1 +449138,Clc1cnccc1N1CC(Cn2cc(Br)cn2)C1,327.00066,[M+H]+,60.0,val,Clc1cnccc1N1CC(Cn2cc(Br)cn2)C1 +449139,Clc1cnccc1N1CC(Cn2cc(Br)cn2)C1,327.00066,[M+H]+,20.0,val,Clc1cnccc1N1CC(Cn2cc(Br)cn2)C1 +449140,Clc1cnccc1N1CC(Cn2cc(Br)cn2)C1,327.00066,[M+H]+,60.0,val,Clc1cnccc1N1CC(Cn2cc(Br)cn2)C1 +449141,Clc1cnccc1N1CC(Cn2cc(Br)cn2)C1,327.00066,[M+H]+,45.0,val,Clc1cnccc1N1CC(Cn2cc(Br)cn2)C1 +449142,Clc1cnccc1N1CC(Cn2cc(Br)cn2)C1,327.00066,[M+H]+,20.0,val,Clc1cnccc1N1CC(Cn2cc(Br)cn2)C1 +449143,CCC(=O)NCc1cn(-c2c(Cl)cc(Br)cc2)nn1,342.99558,[M+H]+,20.0,val,CCC(=O)NCc1cn(-c2ccc(Br)cc2Cl)nn1 +449144,CCC(=O)NCc1cn(-c2c(Cl)cc(Br)cc2)nn1,342.99558,[M+H]+,20.0,val,CCC(=O)NCc1cn(-c2ccc(Br)cc2Cl)nn1 +449145,CCC(=O)NCc1cn(-c2c(Cl)cc(Br)cc2)nn1,342.99558,[M+H]+,60.0,val,CCC(=O)NCc1cn(-c2ccc(Br)cc2Cl)nn1 +449146,CCC(=O)NCc1cn(-c2c(Cl)cc(Br)cc2)nn1,342.99558,[M+H]+,30.0,val,CCC(=O)NCc1cn(-c2ccc(Br)cc2Cl)nn1 +449147,CCC(=O)NCc1cn(-c2c(Cl)cc(Br)cc2)nn1,342.99558,[M+H]+,20.0,val,CCC(=O)NCc1cn(-c2ccc(Br)cc2Cl)nn1 +449148,CC(=O)NC1=NN(C(C)=O)C(c2ccc(Br)cc2)S1,339.97608,[M-H]-,20.0,val,CC(=O)NC1=NN(C(C)=O)C(c2ccc(Br)cc2)S1 +449149,CC(=O)NC1=NN(C(C)=O)C(c2ccc(Br)cc2)S1,339.97608,[M-H]-,20.0,val,CC(=O)NC1=NN(C(C)=O)C(c2ccc(Br)cc2)S1 +449150,CC(=O)NC1=NN(C(C)=O)C(c2ccc(Br)cc2)S1,339.97608,[M-H]-,60.0,val,CC(=O)NC1=NN(C(C)=O)C(c2ccc(Br)cc2)S1 +449151,CC(=O)NC1=NN(C(C)=O)C(c2ccc(Br)cc2)S1,339.97608,[M-H]-,15.0,val,CC(=O)NC1=NN(C(C)=O)C(c2ccc(Br)cc2)S1 +449152,CC(=O)NC1=NN(C(C)=O)C(c2ccc(Br)cc2)S1,339.97608,[M-H]-,20.0,val,CC(=O)NC1=NN(C(C)=O)C(c2ccc(Br)cc2)S1 +449153,CC(=O)NC1=NN(C(C)=O)C(c2ccc(Br)cc2)S1,339.97608,[M-H]-,60.0,val,CC(=O)NC1=NN(C(C)=O)C(c2ccc(Br)cc2)S1 +449154,CC(=O)NC1=NN(C(C)=O)C(c2ccc(Br)cc2)S1,339.97608,[M-H]-,15.0,val,CC(=O)NC1=NN(C(C)=O)C(c2ccc(Br)cc2)S1 +449155,CC(=O)NC1=NN(C(C)=O)C(c2ccc(Br)cc2)S1,339.97608,[M-H]-,20.0,val,CC(=O)NC1=NN(C(C)=O)C(c2ccc(Br)cc2)S1 +449156,CC(=O)NC1=NN(C(C)=O)C(c2ccc(Br)cc2)S1,341.99064,[M+H]+,20.0,val,CC(=O)NC1=NN(C(C)=O)C(c2ccc(Br)cc2)S1 +449157,CC(=O)NC1=NN(C(C)=O)C(c2ccc(Br)cc2)S1,341.99064,[M+H]+,20.0,val,CC(=O)NC1=NN(C(C)=O)C(c2ccc(Br)cc2)S1 +449158,CC(=O)NC1=NN(C(C)=O)C(c2ccc(Br)cc2)S1,341.99064,[M+H]+,60.0,val,CC(=O)NC1=NN(C(C)=O)C(c2ccc(Br)cc2)S1 +449159,CC(=O)NC1=NN(C(C)=O)C(c2ccc(Br)cc2)S1,341.99064,[M+H]+,30.0,val,CC(=O)NC1=NN(C(C)=O)C(c2ccc(Br)cc2)S1 +449160,CC(=O)NC1=NN(C(C)=O)C(c2ccc(Br)cc2)S1,341.99064,[M+H]+,20.0,val,CC(=O)NC1=NN(C(C)=O)C(c2ccc(Br)cc2)S1 +449161,CCc1nnc(SCC(=O)Nc2cccc(Br)c2)o1,339.97608,[M-H]-,20.0,val,CCc1nnc(SCC(=O)Nc2cccc(Br)c2)o1 +449162,CCc1nnc(SCC(=O)Nc2cccc(Br)c2)o1,339.97608,[M-H]-,20.0,val,CCc1nnc(SCC(=O)Nc2cccc(Br)c2)o1 +449163,CCc1nnc(SCC(=O)Nc2cccc(Br)c2)o1,339.97608,[M-H]-,60.0,val,CCc1nnc(SCC(=O)Nc2cccc(Br)c2)o1 +449164,CCc1nnc(SCC(=O)Nc2cccc(Br)c2)o1,339.97608,[M-H]-,30.0,val,CCc1nnc(SCC(=O)Nc2cccc(Br)c2)o1 +449165,CCc1nnc(SCC(=O)Nc2cccc(Br)c2)o1,339.97608,[M-H]-,20.0,val,CCc1nnc(SCC(=O)Nc2cccc(Br)c2)o1 +449166,CCc1nnc(SCC(=O)Nc2cccc(Br)c2)o1,339.97608,[M-H]-,20.0,val,CCc1nnc(SCC(=O)Nc2cccc(Br)c2)o1 +449167,CCc1nnc(SCC(=O)Nc2cccc(Br)c2)o1,339.97608,[M-H]-,30.0,val,CCc1nnc(SCC(=O)Nc2cccc(Br)c2)o1 +449168,CCc1nnc(SCC(=O)Nc2cccc(Br)c2)o1,339.97608,[M-H]-,60.0,val,CCc1nnc(SCC(=O)Nc2cccc(Br)c2)o1 +449169,CCc1nnc(SCC(=O)Nc2cccc(Br)c2)o1,375.95276,[M+Cl]-,20.0,val,CCc1nnc(SCC(=O)Nc2cccc(Br)c2)o1 +449170,CCc1nnc(SCC(=O)Nc2cccc(Br)c2)o1,375.95276,[M+Cl]-,20.0,val,CCc1nnc(SCC(=O)Nc2cccc(Br)c2)o1 +449171,CCc1nnc(SCC(=O)Nc2cccc(Br)c2)o1,375.95276,[M+Cl]-,60.0,val,CCc1nnc(SCC(=O)Nc2cccc(Br)c2)o1 +449172,CCc1nnc(SCC(=O)Nc2cccc(Br)c2)o1,375.95276,[M+Cl]-,15.0,val,CCc1nnc(SCC(=O)Nc2cccc(Br)c2)o1 +449173,CCc1nnc(SCC(=O)Nc2cccc(Br)c2)o1,375.95276,[M+Cl]-,20.0,val,CCc1nnc(SCC(=O)Nc2cccc(Br)c2)o1 +449174,CCc1nnc(SCC(=O)Nc2cccc(Br)c2)o1,375.95276,[M+Cl]-,60.0,val,CCc1nnc(SCC(=O)Nc2cccc(Br)c2)o1 +449175,CCc1nnc(SCC(=O)Nc2cccc(Br)c2)o1,375.95276,[M+Cl]-,20.0,val,CCc1nnc(SCC(=O)Nc2cccc(Br)c2)o1 +449176,CCc1nnc(SCC(=O)Nc2cccc(Br)c2)o1,375.95276,[M+Cl]-,15.0,val,CCc1nnc(SCC(=O)Nc2cccc(Br)c2)o1 +449177,CCc1nnc(SCC(=O)Nc2cccc(Br)c2)o1,385.98156,[M+FA]-,20.0,val,CCc1nnc(SCC(=O)Nc2cccc(Br)c2)o1 +449178,CCc1nnc(SCC(=O)Nc2cccc(Br)c2)o1,385.98156,[M+FA]-,20.0,val,CCc1nnc(SCC(=O)Nc2cccc(Br)c2)o1 +449179,CCc1nnc(SCC(=O)Nc2cccc(Br)c2)o1,385.98156,[M+FA]-,60.0,val,CCc1nnc(SCC(=O)Nc2cccc(Br)c2)o1 +449180,CCc1nnc(SCC(=O)Nc2cccc(Br)c2)o1,385.98156,[M+FA]-,15.0,val,CCc1nnc(SCC(=O)Nc2cccc(Br)c2)o1 +449181,CCc1nnc(SCC(=O)Nc2cccc(Br)c2)o1,385.98156,[M+FA]-,20.0,val,CCc1nnc(SCC(=O)Nc2cccc(Br)c2)o1 +449182,CCc1nnc(SCC(=O)Nc2cccc(Br)c2)o1,341.99064,[M+H]+,30.0,val,CCc1nnc(SCC(=O)Nc2cccc(Br)c2)o1 +449183,CCc1nnc(SCC(=O)Nc2cccc(Br)c2)o1,341.99064,[M+H]+,30.0,val,CCc1nnc(SCC(=O)Nc2cccc(Br)c2)o1 +449184,CCc1nnc(SCC(=O)Nc2cccc(Br)c2)o1,341.99064,[M+H]+,20.0,val,CCc1nnc(SCC(=O)Nc2cccc(Br)c2)o1 +449185,CCc1nnc(SCC(=O)Nc2cccc(Br)c2)o1,341.99064,[M+H]+,60.0,val,CCc1nnc(SCC(=O)Nc2cccc(Br)c2)o1 +449186,CCc1nnc(SCC(=O)Nc2cccc(Br)c2)o1,341.99064,[M+H]+,30.0,val,CCc1nnc(SCC(=O)Nc2cccc(Br)c2)o1 +449187,CCC(CC#N)NC(=O)c1nnc2ccc(Br)cn12,322.0298,[M+H]+,20.0,val,CCC(CC#N)NC(=O)c1nnc2ccc(Br)cn12 +449188,CCC(CC#N)NC(=O)c1nnc2ccc(Br)cn12,322.0298,[M+H]+,20.0,val,CCC(CC#N)NC(=O)c1nnc2ccc(Br)cn12 +449189,CCC(CC#N)NC(=O)c1nnc2ccc(Br)cn12,322.0298,[M+H]+,60.0,val,CCC(CC#N)NC(=O)c1nnc2ccc(Br)cn12 +449190,CCC(CC#N)NC(=O)c1nnc2ccc(Br)cn12,322.0298,[M+H]+,20.0,val,CCC(CC#N)NC(=O)c1nnc2ccc(Br)cn12 +449191,CCC(CC#N)NC(=O)c1nnc2ccc(Br)cn12,322.0298,[M+H]+,45.0,val,CCC(CC#N)NC(=O)c1nnc2ccc(Br)cn12 +449192,Cc1nn(C)c(C(=O)N/N=C/c2cccnc2)c1Br,320.01525,[M-H]-,20.0,val,Cc1nn(C)c(C(=O)N/N=C/c2cccnc2)c1Br +449193,Cc1nn(C)c(C(=O)N/N=C/c2cccnc2)c1Br,320.01525,[M-H]-,20.0,val,Cc1nn(C)c(C(=O)N/N=C/c2cccnc2)c1Br +449194,Cc1nn(C)c(C(=O)N/N=C/c2cccnc2)c1Br,320.01525,[M-H]-,60.0,val,Cc1nn(C)c(C(=O)N/N=C/c2cccnc2)c1Br +449195,Cc1nn(C)c(C(=O)N/N=C/c2cccnc2)c1Br,320.01525,[M-H]-,30.0,val,Cc1nn(C)c(C(=O)N/N=C/c2cccnc2)c1Br +449196,Cc1nn(C)c(C(=O)N/N=C/c2cccnc2)c1Br,320.01525,[M-H]-,20.0,val,Cc1nn(C)c(C(=O)N/N=C/c2cccnc2)c1Br +449197,Cc1nn(C)c(C(=O)N/N=C/c2cccnc2)c1Br,322.0298,[M+H]+,20.0,val,Cc1nn(C)c(C(=O)N/N=C/c2cccnc2)c1Br +449198,Cc1nn(C)c(C(=O)N/N=C/c2cccnc2)c1Br,322.0298,[M+H]+,20.0,val,Cc1nn(C)c(C(=O)N/N=C/c2cccnc2)c1Br +449199,Cc1nn(C)c(C(=O)N/N=C/c2cccnc2)c1Br,322.0298,[M+H]+,45.0,val,Cc1nn(C)c(C(=O)N/N=C/c2cccnc2)c1Br +449200,Cc1nn(C)c(C(=O)N/N=C/c2cccnc2)c1Br,322.0298,[M+H]+,60.0,val,Cc1nn(C)c(C(=O)N/N=C/c2cccnc2)c1Br +449201,Cc1nn(C)c(C(=O)N/N=C/c2cccnc2)c1Br,322.0298,[M+H]+,20.0,val,Cc1nn(C)c(C(=O)N/N=C/c2cccnc2)c1Br +449202,C/C(=N\NC(=O)c1nn(C)cc1Br)c1ccncc1,322.0298,[M+H]+,20.0,val,C/C(=N\NC(=O)c1nn(C)cc1Br)c1ccncc1 +449203,C/C(=N\NC(=O)c1nn(C)cc1Br)c1ccncc1,322.0298,[M+H]+,20.0,val,C/C(=N\NC(=O)c1nn(C)cc1Br)c1ccncc1 +449204,C/C(=N\NC(=O)c1nn(C)cc1Br)c1ccncc1,322.0298,[M+H]+,60.0,val,C/C(=N\NC(=O)c1nn(C)cc1Br)c1ccncc1 +449205,C/C(=N\NC(=O)c1nn(C)cc1Br)c1ccncc1,322.0298,[M+H]+,30.0,val,C/C(=N\NC(=O)c1nn(C)cc1Br)c1ccncc1 +449206,C/C(=N\NC(=O)c1nn(C)cc1Br)c1ccncc1,322.0298,[M+H]+,20.0,val,C/C(=N\NC(=O)c1nn(C)cc1Br)c1ccncc1 +449207,O=C(c1cnccn1)N1CC(Cn2cc(Br)cn2)C1,322.0298,[M+H]+,20.0,val,O=C(c1cnccn1)N1CC(Cn2cc(Br)cn2)C1 +449208,O=C(c1cnccn1)N1CC(Cn2cc(Br)cn2)C1,322.0298,[M+H]+,20.0,val,O=C(c1cnccn1)N1CC(Cn2cc(Br)cn2)C1 +449209,O=C(c1cnccn1)N1CC(Cn2cc(Br)cn2)C1,322.0298,[M+H]+,45.0,val,O=C(c1cnccn1)N1CC(Cn2cc(Br)cn2)C1 +449210,O=C(c1cnccn1)N1CC(Cn2cc(Br)cn2)C1,322.0298,[M+H]+,60.0,val,O=C(c1cnccn1)N1CC(Cn2cc(Br)cn2)C1 +449211,O=C(c1cnccn1)N1CC(Cn2cc(Br)cn2)C1,322.0298,[M+H]+,20.0,val,O=C(c1cnccn1)N1CC(Cn2cc(Br)cn2)C1 +449212,O=C(O)C1CCN(S(=O)(=O)c2cc(Cl)ccc2)CC1(F)F,338.00709,[M-H]-,20.0,val,O=C(O)C1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1(F)F +449213,O=C(O)C1CCN(S(=O)(=O)c2cc(Cl)ccc2)CC1(F)F,338.00709,[M-H]-,20.0,val,O=C(O)C1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1(F)F +449214,O=C(O)C1CCN(S(=O)(=O)c2cc(Cl)ccc2)CC1(F)F,338.00709,[M-H]-,60.0,val,O=C(O)C1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1(F)F +449215,O=C(O)C1CCN(S(=O)(=O)c2cc(Cl)ccc2)CC1(F)F,338.00709,[M-H]-,15.0,val,O=C(O)C1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1(F)F +449216,O=C(O)C1CCN(S(=O)(=O)c2cc(Cl)ccc2)CC1(F)F,338.00709,[M-H]-,20.0,val,O=C(O)C1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1(F)F +449217,O=C(O)C1CCN(S(=O)(=O)c2cc(Cl)ccc2)CC1(F)F,338.00709,[M-H]-,60.0,val,O=C(O)C1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1(F)F +449218,O=C(O)C1CCN(S(=O)(=O)c2cc(Cl)ccc2)CC1(F)F,338.00709,[M-H]-,15.0,val,O=C(O)C1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1(F)F +449219,O=C(O)C1CCN(S(=O)(=O)c2cc(Cl)ccc2)CC1(F)F,338.00709,[M-H]-,20.0,val,O=C(O)C1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1(F)F +449220,O=C(NS(=O)(=O)c1c(Cl)ccc(F)c1F)C1CCCCO1,338.00709,[M-H]-,20.0,val,O=C(NS(=O)(=O)c1c(Cl)ccc(F)c1F)C1CCCCO1 +449221,O=C(NS(=O)(=O)c1c(Cl)ccc(F)c1F)C1CCCCO1,338.00709,[M-H]-,20.0,val,O=C(NS(=O)(=O)c1c(Cl)ccc(F)c1F)C1CCCCO1 +449222,O=C(NS(=O)(=O)c1c(Cl)ccc(F)c1F)C1CCCCO1,338.00709,[M-H]-,30.0,val,O=C(NS(=O)(=O)c1c(Cl)ccc(F)c1F)C1CCCCO1 +449223,O=C(NS(=O)(=O)c1c(Cl)ccc(F)c1F)C1CCCCO1,338.00709,[M-H]-,60.0,val,O=C(NS(=O)(=O)c1c(Cl)ccc(F)c1F)C1CCCCO1 +449224,O=C(NS(=O)(=O)c1c(Cl)ccc(F)c1F)C1CCCCO1,338.00709,[M-H]-,15.0,val,O=C(NS(=O)(=O)c1c(Cl)ccc(F)c1F)C1CCCCO1 +449225,O=C(NS(=O)(=O)c1c(Cl)ccc(F)c1F)C1CCCCO1,338.00709,[M-H]-,20.0,val,O=C(NS(=O)(=O)c1c(Cl)ccc(F)c1F)C1CCCCO1 +449226,O=C(NS(=O)(=O)c1c(Cl)ccc(F)c1F)C1CCCCO1,338.00709,[M-H]-,60.0,val,O=C(NS(=O)(=O)c1c(Cl)ccc(F)c1F)C1CCCCO1 +449227,O=C(NS(=O)(=O)c1c(Cl)ccc(F)c1F)C1CCCCO1,338.00709,[M-H]-,20.0,val,O=C(NS(=O)(=O)c1c(Cl)ccc(F)c1F)C1CCCCO1 +449228,O=C(O)c1cc(Cl)c(S(=O)(=O)NC2CCC(F)(F)C2)cc1,338.00709,[M-H]-,20.0,val,O=C(O)c1ccc(S(=O)(=O)NC2CCC(F)(F)C2)c(Cl)c1 +449229,O=C(O)c1cc(Cl)c(S(=O)(=O)NC2CCC(F)(F)C2)cc1,338.00709,[M-H]-,20.0,val,O=C(O)c1ccc(S(=O)(=O)NC2CCC(F)(F)C2)c(Cl)c1 +449230,O=C(O)c1cc(Cl)c(S(=O)(=O)NC2CCC(F)(F)C2)cc1,338.00709,[M-H]-,60.0,val,O=C(O)c1ccc(S(=O)(=O)NC2CCC(F)(F)C2)c(Cl)c1 +449231,O=C(O)c1cc(Cl)c(S(=O)(=O)NC2CCC(F)(F)C2)cc1,338.00709,[M-H]-,30.0,val,O=C(O)c1ccc(S(=O)(=O)NC2CCC(F)(F)C2)c(Cl)c1 +449232,O=C(O)c1cc(Cl)c(S(=O)(=O)NC2CCC(F)(F)C2)cc1,338.00709,[M-H]-,20.0,val,O=C(O)c1ccc(S(=O)(=O)NC2CCC(F)(F)C2)c(Cl)c1 +449233,O=C(O)c1cc(Cl)c(S(=O)(=O)NC2CCC(F)(F)C2)cc1,338.00709,[M-H]-,60.0,val,O=C(O)c1ccc(S(=O)(=O)NC2CCC(F)(F)C2)c(Cl)c1 +449234,O=C(O)c1cc(Cl)c(S(=O)(=O)NC2CCC(F)(F)C2)cc1,338.00709,[M-H]-,30.0,val,O=C(O)c1ccc(S(=O)(=O)NC2CCC(F)(F)C2)c(Cl)c1 +449235,O=C(O)c1cc(Cl)c(S(=O)(=O)NC2CCC(F)(F)C2)cc1,338.00709,[M-H]-,20.0,val,O=C(O)c1ccc(S(=O)(=O)NC2CCC(F)(F)C2)c(Cl)c1 +449236,Cn1ncc(-c2nc3c(ccc(Cl)c3)n2C)c1N,262.0854,[M+H]+,20.0,val,Cn1ncc(-c2nc3cc(Cl)ccc3n2C)c1N +449237,Cn1ncc(-c2nc3c(ccc(Cl)c3)n2C)c1N,262.0854,[M+H]+,20.0,val,Cn1ncc(-c2nc3cc(Cl)ccc3n2C)c1N +449238,Cn1ncc(-c2nc3c(ccc(Cl)c3)n2C)c1N,262.0854,[M+H]+,60.0,val,Cn1ncc(-c2nc3cc(Cl)ccc3n2C)c1N +449239,Cn1ncc(-c2nc3c(ccc(Cl)c3)n2C)c1N,262.0854,[M+H]+,15.0,val,Cn1ncc(-c2nc3cc(Cl)ccc3n2C)c1N +449240,Cn1ncc(-c2nc3c(ccc(Cl)c3)n2C)c1N,262.0854,[M+H]+,20.0,val,Cn1ncc(-c2nc3cc(Cl)ccc3n2C)c1N +449241,Cn1ncc(-c2nc3c(ccc(Cl)c3)n2C)c1N,262.0854,[M+H]+,45.0,val,Cn1ncc(-c2nc3cc(Cl)ccc3n2C)c1N +449242,Cn1ncc(-c2nc3c(ccc(Cl)c3)n2C)c1N,262.0854,[M+H]+,60.0,val,Cn1ncc(-c2nc3cc(Cl)ccc3n2C)c1N +449243,Cn1ncc(-c2nc3c(ccc(Cl)c3)n2C)c1N,262.0854,[M+H]+,20.0,val,Cn1ncc(-c2nc3cc(Cl)ccc3n2C)c1N +449244,O=C(O)C1CC(=O)N(Cc2ccc(Cl)cc2)C1,252.0433,[M-H]-,20.0,val,O=C(O)C1CC(=O)N(Cc2ccc(Cl)cc2)C1 +449245,O=C(O)C1CC(=O)N(Cc2ccc(Cl)cc2)C1,252.0433,[M-H]-,20.0,val,O=C(O)C1CC(=O)N(Cc2ccc(Cl)cc2)C1 +449246,O=C(O)C1CC(=O)N(Cc2ccc(Cl)cc2)C1,252.0433,[M-H]-,60.0,val,O=C(O)C1CC(=O)N(Cc2ccc(Cl)cc2)C1 +449247,O=C(O)C1CC(=O)N(Cc2ccc(Cl)cc2)C1,252.0433,[M-H]-,30.0,val,O=C(O)C1CC(=O)N(Cc2ccc(Cl)cc2)C1 +449248,O=C(O)C1CC(=O)N(Cc2ccc(Cl)cc2)C1,252.0433,[M-H]-,20.0,val,O=C(O)C1CC(=O)N(Cc2ccc(Cl)cc2)C1 +449249,O=C(O)C1CC(=O)N(Cc2ccc(Cl)cc2)C1,252.0433,[M-H]-,60.0,val,O=C(O)C1CC(=O)N(Cc2ccc(Cl)cc2)C1 +449250,O=C(O)C1CC(=O)N(Cc2ccc(Cl)cc2)C1,252.0433,[M-H]-,30.0,val,O=C(O)C1CC(=O)N(Cc2ccc(Cl)cc2)C1 +449251,O=C(O)C1CC(=O)N(Cc2ccc(Cl)cc2)C1,252.0433,[M-H]-,20.0,val,O=C(O)C1CC(=O)N(Cc2ccc(Cl)cc2)C1 +449252,O=C(O)C1CC(=O)N(Cc2ccc(Cl)cc2)C1,254.05785,[M+H]+,20.0,val,O=C(O)C1CC(=O)N(Cc2ccc(Cl)cc2)C1 +449253,O=C(O)C1CC(=O)N(Cc2ccc(Cl)cc2)C1,254.05785,[M+H]+,20.0,val,O=C(O)C1CC(=O)N(Cc2ccc(Cl)cc2)C1 +449254,O=C(O)C1CC(=O)N(Cc2ccc(Cl)cc2)C1,254.05785,[M+H]+,60.0,val,O=C(O)C1CC(=O)N(Cc2ccc(Cl)cc2)C1 +449255,O=C(O)C1CC(=O)N(Cc2ccc(Cl)cc2)C1,254.05785,[M+H]+,30.0,val,O=C(O)C1CC(=O)N(Cc2ccc(Cl)cc2)C1 +449256,O=C(O)C1CC(=O)N(Cc2ccc(Cl)cc2)C1,254.05785,[M+H]+,20.0,val,O=C(O)C1CC(=O)N(Cc2ccc(Cl)cc2)C1 +449257,O=C(O)C1CC(=O)N(Cc2ccc(Cl)cc2)C1,252.0433,[M-H]-,20.0,val,O=C(O)C1CC(=O)N(Cc2ccc(Cl)cc2)C1 +449258,O=C(O)C1CC(=O)N(Cc2ccc(Cl)cc2)C1,252.0433,[M-H]-,20.0,val,O=C(O)C1CC(=O)N(Cc2ccc(Cl)cc2)C1 +449259,O=C(O)C1CC(=O)N(Cc2ccc(Cl)cc2)C1,252.0433,[M-H]-,30.0,val,O=C(O)C1CC(=O)N(Cc2ccc(Cl)cc2)C1 +449260,O=C(O)C1CC(=O)N(Cc2ccc(Cl)cc2)C1,252.0433,[M-H]-,20.0,val,O=C(O)C1CC(=O)N(Cc2ccc(Cl)cc2)C1 +449261,O=C(O)C1CC(=O)N(Cc2ccccc2Cl)C1,252.0433,[M-H]-,20.0,val,O=C(O)C1CC(=O)N(Cc2ccccc2Cl)C1 +449262,O=C(O)C1CC(=O)N(Cc2ccccc2Cl)C1,252.0433,[M-H]-,20.0,val,O=C(O)C1CC(=O)N(Cc2ccccc2Cl)C1 +449263,O=C(O)C1CC(=O)N(Cc2ccccc2Cl)C1,252.0433,[M-H]-,60.0,val,O=C(O)C1CC(=O)N(Cc2ccccc2Cl)C1 +449264,O=C(O)C1CC(=O)N(Cc2ccccc2Cl)C1,252.0433,[M-H]-,30.0,val,O=C(O)C1CC(=O)N(Cc2ccccc2Cl)C1 +449265,O=C(O)C1CC(=O)N(Cc2ccccc2Cl)C1,252.0433,[M-H]-,20.0,val,O=C(O)C1CC(=O)N(Cc2ccccc2Cl)C1 +449266,O=C(O)C1CC(=O)N(Cc2ccccc2Cl)C1,252.0433,[M-H]-,60.0,val,O=C(O)C1CC(=O)N(Cc2ccccc2Cl)C1 +449267,O=C(O)C1CC(=O)N(Cc2ccccc2Cl)C1,252.0433,[M-H]-,30.0,val,O=C(O)C1CC(=O)N(Cc2ccccc2Cl)C1 +449268,O=C(O)C1CC(=O)N(Cc2ccccc2Cl)C1,252.0433,[M-H]-,20.0,val,O=C(O)C1CC(=O)N(Cc2ccccc2Cl)C1 +449269,Cc1c(N2CC(C(=O)O)CC2=O)cc(Cl)cc1,252.0433,[M-H]-,20.0,val,Cc1ccc(Cl)cc1N1CC(C(=O)O)CC1=O +449270,Cc1c(N2CC(C(=O)O)CC2=O)cc(Cl)cc1,252.0433,[M-H]-,20.0,val,Cc1ccc(Cl)cc1N1CC(C(=O)O)CC1=O +449271,Cc1c(N2CC(C(=O)O)CC2=O)cc(Cl)cc1,252.0433,[M-H]-,60.0,val,Cc1ccc(Cl)cc1N1CC(C(=O)O)CC1=O +449272,Cc1c(N2CC(C(=O)O)CC2=O)cc(Cl)cc1,252.0433,[M-H]-,30.0,val,Cc1ccc(Cl)cc1N1CC(C(=O)O)CC1=O +449273,Cc1c(N2CC(C(=O)O)CC2=O)cc(Cl)cc1,252.0433,[M-H]-,20.0,val,Cc1ccc(Cl)cc1N1CC(C(=O)O)CC1=O +449274,Cc1c(N2CC(C(=O)O)CC2=O)cc(Cl)cc1,252.0433,[M-H]-,60.0,val,Cc1ccc(Cl)cc1N1CC(C(=O)O)CC1=O +449275,Cc1c(N2CC(C(=O)O)CC2=O)cc(Cl)cc1,252.0433,[M-H]-,30.0,val,Cc1ccc(Cl)cc1N1CC(C(=O)O)CC1=O +449276,Cc1c(N2CC(C(=O)O)CC2=O)cc(Cl)cc1,252.0433,[M-H]-,20.0,val,Cc1ccc(Cl)cc1N1CC(C(=O)O)CC1=O +449277,CN1C(=O)CC(C(=O)O)C1c1cc(Cl)ccc1,252.0433,[M-H]-,20.0,val,CN1C(=O)CC(C(=O)O)C1c1cccc(Cl)c1 +449278,CN1C(=O)CC(C(=O)O)C1c1cc(Cl)ccc1,252.0433,[M-H]-,20.0,val,CN1C(=O)CC(C(=O)O)C1c1cccc(Cl)c1 +449279,CN1C(=O)CC(C(=O)O)C1c1cc(Cl)ccc1,252.0433,[M-H]-,60.0,val,CN1C(=O)CC(C(=O)O)C1c1cccc(Cl)c1 +449280,CN1C(=O)CC(C(=O)O)C1c1cc(Cl)ccc1,252.0433,[M-H]-,30.0,val,CN1C(=O)CC(C(=O)O)C1c1cccc(Cl)c1 +449281,CN1C(=O)CC(C(=O)O)C1c1cc(Cl)ccc1,252.0433,[M-H]-,20.0,val,CN1C(=O)CC(C(=O)O)C1c1cccc(Cl)c1 +449282,CN1C(=O)CC(C(=O)O)C1c1cc(Cl)ccc1,252.0433,[M-H]-,30.0,val,CN1C(=O)CC(C(=O)O)C1c1cccc(Cl)c1 +449283,CN1C(=O)CC(C(=O)O)C1c1cc(Cl)ccc1,252.0433,[M-H]-,20.0,val,CN1C(=O)CC(C(=O)O)C1c1cccc(Cl)c1 +449284,O=C(O)C1CC(=O)N(Cc2ccc(Cl)cc2)C1,254.05785,[M+H]+,20.0,val,O=C(O)C1CC(=O)N(Cc2ccc(Cl)cc2)C1 +449285,O=C(O)C1CC(=O)N(Cc2ccc(Cl)cc2)C1,254.05785,[M+H]+,20.0,val,O=C(O)C1CC(=O)N(Cc2ccc(Cl)cc2)C1 +449286,O=C(O)C1CC(=O)N(Cc2ccc(Cl)cc2)C1,254.05785,[M+H]+,60.0,val,O=C(O)C1CC(=O)N(Cc2ccc(Cl)cc2)C1 +449287,O=C(O)C1CC(=O)N(Cc2ccc(Cl)cc2)C1,254.05785,[M+H]+,30.0,val,O=C(O)C1CC(=O)N(Cc2ccc(Cl)cc2)C1 +449288,O=C(O)C1CC(=O)N(Cc2ccc(Cl)cc2)C1,254.05785,[M+H]+,20.0,val,O=C(O)C1CC(=O)N(Cc2ccc(Cl)cc2)C1 +449289,O=C(O)C1CC(=O)N(Cc2ccc(Cl)cc2)C1,254.05785,[M+H]+,60.0,val,O=C(O)C1CC(=O)N(Cc2ccc(Cl)cc2)C1 +449290,O=C(O)C1CC(=O)N(Cc2ccc(Cl)cc2)C1,254.05785,[M+H]+,30.0,val,O=C(O)C1CC(=O)N(Cc2ccc(Cl)cc2)C1 +449291,O=C(O)C1CC(=O)N(Cc2ccc(Cl)cc2)C1,254.05785,[M+H]+,20.0,val,O=C(O)C1CC(=O)N(Cc2ccc(Cl)cc2)C1 +449292,O=C(O)C1CC(=O)N(Cc2ccccc2Cl)C1,254.05785,[M+H]+,20.0,val,O=C(O)C1CC(=O)N(Cc2ccccc2Cl)C1 +449293,O=C(O)C1CC(=O)N(Cc2ccccc2Cl)C1,254.05785,[M+H]+,20.0,val,O=C(O)C1CC(=O)N(Cc2ccccc2Cl)C1 +449294,O=C(O)C1CC(=O)N(Cc2ccccc2Cl)C1,254.05785,[M+H]+,60.0,val,O=C(O)C1CC(=O)N(Cc2ccccc2Cl)C1 +449295,O=C(O)C1CC(=O)N(Cc2ccccc2Cl)C1,254.05785,[M+H]+,30.0,val,O=C(O)C1CC(=O)N(Cc2ccccc2Cl)C1 +449296,O=C(O)C1CC(=O)N(Cc2ccccc2Cl)C1,254.05785,[M+H]+,20.0,val,O=C(O)C1CC(=O)N(Cc2ccccc2Cl)C1 +449297,O=C(O)C1CC(=O)N(Cc2ccccc2Cl)C1,254.05785,[M+H]+,60.0,val,O=C(O)C1CC(=O)N(Cc2ccccc2Cl)C1 +449298,O=C(O)C1CC(=O)N(Cc2ccccc2Cl)C1,254.05785,[M+H]+,30.0,val,O=C(O)C1CC(=O)N(Cc2ccccc2Cl)C1 +449299,O=C(O)C1CC(=O)N(Cc2ccccc2Cl)C1,254.05785,[M+H]+,20.0,val,O=C(O)C1CC(=O)N(Cc2ccccc2Cl)C1 +449300,CN1C(=O)CC(C(=O)O)C1c1cc(Cl)ccc1,254.05785,[M+H]+,20.0,val,CN1C(=O)CC(C(=O)O)C1c1cccc(Cl)c1 +449301,CN1C(=O)CC(C(=O)O)C1c1cc(Cl)ccc1,254.05785,[M+H]+,20.0,val,CN1C(=O)CC(C(=O)O)C1c1cccc(Cl)c1 +449302,CN1C(=O)CC(C(=O)O)C1c1cc(Cl)ccc1,254.05785,[M+H]+,60.0,val,CN1C(=O)CC(C(=O)O)C1c1cccc(Cl)c1 +449303,CN1C(=O)CC(C(=O)O)C1c1cc(Cl)ccc1,254.05785,[M+H]+,30.0,val,CN1C(=O)CC(C(=O)O)C1c1cccc(Cl)c1 +449304,CN1C(=O)CC(C(=O)O)C1c1cc(Cl)ccc1,254.05785,[M+H]+,20.0,val,CN1C(=O)CC(C(=O)O)C1c1cccc(Cl)c1 +449305,CN1C(=O)CC(C(=O)O)C1c1cc(Cl)ccc1,254.05785,[M+H]+,60.0,val,CN1C(=O)CC(C(=O)O)C1c1cccc(Cl)c1 +449306,CN1C(=O)CC(C(=O)O)C1c1cc(Cl)ccc1,254.05785,[M+H]+,30.0,val,CN1C(=O)CC(C(=O)O)C1c1cccc(Cl)c1 +449307,CN1C(=O)CC(C(=O)O)C1c1cc(Cl)ccc1,254.05785,[M+H]+,20.0,val,CN1C(=O)CC(C(=O)O)C1c1cccc(Cl)c1 +449308,Cc1c(N2CC(C(=O)O)CC2=O)cc(Cl)cc1,254.05785,[M+H]+,20.0,val,Cc1ccc(Cl)cc1N1CC(C(=O)O)CC1=O +449309,Cc1c(N2CC(C(=O)O)CC2=O)cc(Cl)cc1,254.05785,[M+H]+,20.0,val,Cc1ccc(Cl)cc1N1CC(C(=O)O)CC1=O +449310,Cc1c(N2CC(C(=O)O)CC2=O)cc(Cl)cc1,254.05785,[M+H]+,60.0,val,Cc1ccc(Cl)cc1N1CC(C(=O)O)CC1=O +449311,Cc1c(N2CC(C(=O)O)CC2=O)cc(Cl)cc1,254.05785,[M+H]+,30.0,val,Cc1ccc(Cl)cc1N1CC(C(=O)O)CC1=O +449312,Cc1c(N2CC(C(=O)O)CC2=O)cc(Cl)cc1,254.05785,[M+H]+,20.0,val,Cc1ccc(Cl)cc1N1CC(C(=O)O)CC1=O +449313,Cc1c(N2CC(C(=O)O)CC2=O)cc(Cl)cc1,254.05785,[M+H]+,60.0,val,Cc1ccc(Cl)cc1N1CC(C(=O)O)CC1=O +449314,Cc1c(N2CC(C(=O)O)CC2=O)cc(Cl)cc1,254.05785,[M+H]+,30.0,val,Cc1ccc(Cl)cc1N1CC(C(=O)O)CC1=O +449315,Cc1c(N2CC(C(=O)O)CC2=O)cc(Cl)cc1,254.05785,[M+H]+,20.0,val,Cc1ccc(Cl)cc1N1CC(C(=O)O)CC1=O +449316,CC(=O)NC(C)(C(=O)O)c1cc(C(F)(F)F)ccc1,274.06965,[M-H]-,20.0,val,CC(=O)NC(C)(C(=O)O)c1cccc(C(F)(F)F)c1 +449317,CC(=O)NC(C)(C(=O)O)c1cc(C(F)(F)F)ccc1,274.06965,[M-H]-,20.0,val,CC(=O)NC(C)(C(=O)O)c1cccc(C(F)(F)F)c1 +449318,CC(=O)NC(C)(C(=O)O)c1cc(C(F)(F)F)ccc1,274.06965,[M-H]-,60.0,val,CC(=O)NC(C)(C(=O)O)c1cccc(C(F)(F)F)c1 +449319,CC(=O)NC(C)(C(=O)O)c1cc(C(F)(F)F)ccc1,274.06965,[M-H]-,15.0,val,CC(=O)NC(C)(C(=O)O)c1cccc(C(F)(F)F)c1 +449320,CC(=O)NC(C)(C(=O)O)c1cc(C(F)(F)F)ccc1,274.06965,[M-H]-,20.0,val,CC(=O)NC(C)(C(=O)O)c1cccc(C(F)(F)F)c1 +449321,CC(=O)NC(C)(C(=O)O)c1cc(C(F)(F)F)ccc1,274.06965,[M-H]-,60.0,val,CC(=O)NC(C)(C(=O)O)c1cccc(C(F)(F)F)c1 +449322,CC(=O)NC(C)(C(=O)O)c1cc(C(F)(F)F)ccc1,274.06965,[M-H]-,15.0,val,CC(=O)NC(C)(C(=O)O)c1cccc(C(F)(F)F)c1 +449323,CC(=O)NC(C)(C(=O)O)c1cc(C(F)(F)F)ccc1,274.06965,[M-H]-,20.0,val,CC(=O)NC(C)(C(=O)O)c1cccc(C(F)(F)F)c1 +449324,CC(=O)NC(C)(C(=O)O)c1cc(C(F)(F)F)ccc1,276.0842,[M+H]+,20.0,val,CC(=O)NC(C)(C(=O)O)c1cccc(C(F)(F)F)c1 +449325,CC(=O)NC(C)(C(=O)O)c1cc(C(F)(F)F)ccc1,276.0842,[M+H]+,20.0,val,CC(=O)NC(C)(C(=O)O)c1cccc(C(F)(F)F)c1 +449326,CC(=O)NC(C)(C(=O)O)c1cc(C(F)(F)F)ccc1,276.0842,[M+H]+,60.0,val,CC(=O)NC(C)(C(=O)O)c1cccc(C(F)(F)F)c1 +449327,CC(=O)NC(C)(C(=O)O)c1cc(C(F)(F)F)ccc1,276.0842,[M+H]+,15.0,val,CC(=O)NC(C)(C(=O)O)c1cccc(C(F)(F)F)c1 +449328,CC(=O)NC(C)(C(=O)O)c1cc(C(F)(F)F)ccc1,276.0842,[M+H]+,20.0,val,CC(=O)NC(C)(C(=O)O)c1cccc(C(F)(F)F)c1 +449329,CC(=O)NC(C)(C(=O)O)c1cc(C(F)(F)F)ccc1,276.0842,[M+H]+,60.0,val,CC(=O)NC(C)(C(=O)O)c1cccc(C(F)(F)F)c1 +449330,CC(=O)NC(C)(C(=O)O)c1cc(C(F)(F)F)ccc1,276.0842,[M+H]+,15.0,val,CC(=O)NC(C)(C(=O)O)c1cccc(C(F)(F)F)c1 +449331,CC(=O)NC(C)(C(=O)O)c1cc(C(F)(F)F)ccc1,276.0842,[M+H]+,20.0,val,CC(=O)NC(C)(C(=O)O)c1cccc(C(F)(F)F)c1 +449332,O=C(O)c1cc(C(F)(F)F)ccc1N1CCOCC1,274.06965,[M-H]-,20.0,val,O=C(O)c1cc(C(F)(F)F)ccc1N1CCOCC1 +449333,O=C(O)c1cc(C(F)(F)F)ccc1N1CCOCC1,274.06965,[M-H]-,20.0,val,O=C(O)c1cc(C(F)(F)F)ccc1N1CCOCC1 +449334,O=C(O)c1cc(C(F)(F)F)ccc1N1CCOCC1,274.06965,[M-H]-,60.0,val,O=C(O)c1cc(C(F)(F)F)ccc1N1CCOCC1 +449335,O=C(O)c1cc(C(F)(F)F)ccc1N1CCOCC1,274.06965,[M-H]-,30.0,val,O=C(O)c1cc(C(F)(F)F)ccc1N1CCOCC1 +449336,O=C(O)c1cc(C(F)(F)F)ccc1N1CCOCC1,274.06965,[M-H]-,20.0,val,O=C(O)c1cc(C(F)(F)F)ccc1N1CCOCC1 +449337,O=C(O)c1cc(C(F)(F)F)ccc1N1CCOCC1,274.06965,[M-H]-,20.0,val,O=C(O)c1cc(C(F)(F)F)ccc1N1CCOCC1 +449338,O=C(O)c1cc(C(F)(F)F)ccc1N1CCOCC1,274.06965,[M-H]-,30.0,val,O=C(O)c1cc(C(F)(F)F)ccc1N1CCOCC1 +449339,O=C(O)c1cc(C(F)(F)F)ccc1N1CCOCC1,274.06965,[M-H]-,60.0,val,O=C(O)c1cc(C(F)(F)F)ccc1N1CCOCC1 +449340,O=C(O)c1cc(C(F)(F)F)ccc1N1CCOCC1,276.0842,[M+H]+,20.0,val,O=C(O)c1cc(C(F)(F)F)ccc1N1CCOCC1 +449341,O=C(O)c1cc(C(F)(F)F)ccc1N1CCOCC1,276.0842,[M+H]+,20.0,val,O=C(O)c1cc(C(F)(F)F)ccc1N1CCOCC1 +449342,O=C(O)c1cc(C(F)(F)F)ccc1N1CCOCC1,276.0842,[M+H]+,60.0,val,O=C(O)c1cc(C(F)(F)F)ccc1N1CCOCC1 +449343,O=C(O)c1cc(C(F)(F)F)ccc1N1CCOCC1,276.0842,[M+H]+,30.0,val,O=C(O)c1cc(C(F)(F)F)ccc1N1CCOCC1 +449344,O=C(O)c1cc(C(F)(F)F)ccc1N1CCOCC1,276.0842,[M+H]+,20.0,val,O=C(O)c1cc(C(F)(F)F)ccc1N1CCOCC1 +449345,O=C(O)c1cc(C(F)(F)F)ccc1N1CCOCC1,276.0842,[M+H]+,20.0,val,O=C(O)c1cc(C(F)(F)F)ccc1N1CCOCC1 +449346,O=C(O)c1cc(C(F)(F)F)ccc1N1CCOCC1,276.0842,[M+H]+,30.0,val,O=C(O)c1cc(C(F)(F)F)ccc1N1CCOCC1 +449347,O=C(O)c1cc(C(F)(F)F)ccc1N1CCOCC1,276.0842,[M+H]+,60.0,val,O=C(O)c1cc(C(F)(F)F)ccc1N1CCOCC1 +449348,O=C(O)c1cc(NC(=O)[C@@H]2CCCO2)c(F)cc1,252.06776,[M-H]-,20.0,val,O=C(O)c1ccc(F)c(NC(=O)[C@@H]2CCCO2)c1 +449349,O=C(O)c1cc(NC(=O)[C@@H]2CCCO2)c(F)cc1,252.06776,[M-H]-,20.0,val,O=C(O)c1ccc(F)c(NC(=O)[C@@H]2CCCO2)c1 +449350,O=C(O)c1cc(NC(=O)[C@@H]2CCCO2)c(F)cc1,252.06776,[M-H]-,60.0,val,O=C(O)c1ccc(F)c(NC(=O)[C@@H]2CCCO2)c1 +449351,O=C(O)c1cc(NC(=O)[C@@H]2CCCO2)c(F)cc1,252.06776,[M-H]-,30.0,val,O=C(O)c1ccc(F)c(NC(=O)[C@@H]2CCCO2)c1 +449352,O=C(O)c1cc(NC(=O)[C@@H]2CCCO2)c(F)cc1,252.06776,[M-H]-,20.0,val,O=C(O)c1ccc(F)c(NC(=O)[C@@H]2CCCO2)c1 +449353,O=C(O)C1CC(O)CN1C(=O)c1ccc(F)cc1,252.06776,[M-H]-,20.0,val,O=C(O)C1CC(O)CN1C(=O)c1ccc(F)cc1 +449354,O=C(O)C1CC(O)CN1C(=O)c1ccc(F)cc1,252.06776,[M-H]-,20.0,val,O=C(O)C1CC(O)CN1C(=O)c1ccc(F)cc1 +449355,O=C(O)C1CC(O)CN1C(=O)c1ccc(F)cc1,252.06776,[M-H]-,60.0,val,O=C(O)C1CC(O)CN1C(=O)c1ccc(F)cc1 +449356,O=C(O)C1CC(O)CN1C(=O)c1ccc(F)cc1,252.06776,[M-H]-,30.0,val,O=C(O)C1CC(O)CN1C(=O)c1ccc(F)cc1 +449357,O=C(O)C1CC(O)CN1C(=O)c1ccc(F)cc1,252.06776,[M-H]-,20.0,val,O=C(O)C1CC(O)CN1C(=O)c1ccc(F)cc1 +449358,O=C(O)C1CC(O)CN1C(=O)c1ccc(F)cc1,252.06776,[M-H]-,60.0,val,O=C(O)C1CC(O)CN1C(=O)c1ccc(F)cc1 +449359,O=C(O)C1CC(O)CN1C(=O)c1ccc(F)cc1,252.06776,[M-H]-,30.0,val,O=C(O)C1CC(O)CN1C(=O)c1ccc(F)cc1 +449360,O=C(O)C1CC(O)CN1C(=O)c1ccc(F)cc1,252.06776,[M-H]-,20.0,val,O=C(O)C1CC(O)CN1C(=O)c1ccc(F)cc1 +449361,O=C(O)C1CC(O)CN1C(=O)c1ccc(F)cc1,254.08231,[M+H]+,20.0,val,O=C(O)C1CC(O)CN1C(=O)c1ccc(F)cc1 +449362,O=C(O)C1CC(O)CN1C(=O)c1ccc(F)cc1,254.08231,[M+H]+,20.0,val,O=C(O)C1CC(O)CN1C(=O)c1ccc(F)cc1 +449363,O=C(O)C1CC(O)CN1C(=O)c1ccc(F)cc1,254.08231,[M+H]+,60.0,val,O=C(O)C1CC(O)CN1C(=O)c1ccc(F)cc1 +449364,O=C(O)C1CC(O)CN1C(=O)c1ccc(F)cc1,254.08231,[M+H]+,30.0,val,O=C(O)C1CC(O)CN1C(=O)c1ccc(F)cc1 +449365,O=C(O)C1CC(O)CN1C(=O)c1ccc(F)cc1,254.08231,[M+H]+,20.0,val,O=C(O)C1CC(O)CN1C(=O)c1ccc(F)cc1 +449366,O=C(O)C1CC(O)CN1C(=O)c1ccc(F)cc1,254.08231,[M+H]+,60.0,val,O=C(O)C1CC(O)CN1C(=O)c1ccc(F)cc1 +449367,O=C(O)C1CC(O)CN1C(=O)c1ccc(F)cc1,254.08231,[M+H]+,30.0,val,O=C(O)C1CC(O)CN1C(=O)c1ccc(F)cc1 +449368,O=C(O)C1CC(O)CN1C(=O)c1ccc(F)cc1,254.08231,[M+H]+,20.0,val,O=C(O)C1CC(O)CN1C(=O)c1ccc(F)cc1 +449369,CSc1nc(O)c(Cc2ccccc2)c(=O)[nH]1,247.05467,[M-H]-,20.0,val,CSc1nc(O)c(Cc2ccccc2)c(=O)[nH]1 +449370,CSc1nc(O)c(Cc2ccccc2)c(=O)[nH]1,247.05467,[M-H]-,20.0,val,CSc1nc(O)c(Cc2ccccc2)c(=O)[nH]1 +449371,CSc1nc(O)c(Cc2ccccc2)c(=O)[nH]1,247.05467,[M-H]-,60.0,val,CSc1nc(O)c(Cc2ccccc2)c(=O)[nH]1 +449372,CSc1nc(O)c(Cc2ccccc2)c(=O)[nH]1,247.05467,[M-H]-,30.0,val,CSc1nc(O)c(Cc2ccccc2)c(=O)[nH]1 +449373,CSc1nc(O)c(Cc2ccccc2)c(=O)[nH]1,247.05467,[M-H]-,20.0,val,CSc1nc(O)c(Cc2ccccc2)c(=O)[nH]1 +449374,CSc1nc(O)c(Cc2ccccc2)c(=O)[nH]1,247.05467,[M-H]-,60.0,val,CSc1nc(O)c(Cc2ccccc2)c(=O)[nH]1 +449375,CSc1nc(O)c(Cc2ccccc2)c(=O)[nH]1,247.05467,[M-H]-,30.0,val,CSc1nc(O)c(Cc2ccccc2)c(=O)[nH]1 +449376,CSc1nc(O)c(Cc2ccccc2)c(=O)[nH]1,247.05467,[M-H]-,20.0,val,CSc1nc(O)c(Cc2ccccc2)c(=O)[nH]1 +449377,CSc1nc(O)c(Cc2ccccc2)c(=O)[nH]1,249.06922,[M+H]+,20.0,val,CSc1nc(O)c(Cc2ccccc2)c(=O)[nH]1 +449378,CSc1nc(O)c(Cc2ccccc2)c(=O)[nH]1,249.06922,[M+H]+,20.0,val,CSc1nc(O)c(Cc2ccccc2)c(=O)[nH]1 +449379,CSc1nc(O)c(Cc2ccccc2)c(=O)[nH]1,249.06922,[M+H]+,60.0,val,CSc1nc(O)c(Cc2ccccc2)c(=O)[nH]1 +449380,CSc1nc(O)c(Cc2ccccc2)c(=O)[nH]1,249.06922,[M+H]+,30.0,val,CSc1nc(O)c(Cc2ccccc2)c(=O)[nH]1 +449381,CSc1nc(O)c(Cc2ccccc2)c(=O)[nH]1,249.06922,[M+H]+,20.0,val,CSc1nc(O)c(Cc2ccccc2)c(=O)[nH]1 +449382,CSc1nc(O)c(Cc2ccccc2)c(=O)[nH]1,249.06922,[M+H]+,60.0,val,CSc1nc(O)c(Cc2ccccc2)c(=O)[nH]1 +449383,CSc1nc(O)c(Cc2ccccc2)c(=O)[nH]1,249.06922,[M+H]+,30.0,val,CSc1nc(O)c(Cc2ccccc2)c(=O)[nH]1 +449384,CSc1nc(O)c(Cc2ccccc2)c(=O)[nH]1,249.06922,[M+H]+,20.0,val,CSc1nc(O)c(Cc2ccccc2)c(=O)[nH]1 +449385,CSc1ccc(C(=O)c2c(C)[nH]c(=O)[nH]2)cc1,247.05467,[M-H]-,20.0,val,CSc1ccc(C(=O)c2[nH]c(=O)[nH]c2C)cc1 +449386,CSc1ccc(C(=O)c2c(C)[nH]c(=O)[nH]2)cc1,247.05467,[M-H]-,20.0,val,CSc1ccc(C(=O)c2[nH]c(=O)[nH]c2C)cc1 +449387,CSc1ccc(C(=O)c2c(C)[nH]c(=O)[nH]2)cc1,247.05467,[M-H]-,60.0,val,CSc1ccc(C(=O)c2[nH]c(=O)[nH]c2C)cc1 +449388,CSc1ccc(C(=O)c2c(C)[nH]c(=O)[nH]2)cc1,247.05467,[M-H]-,30.0,val,CSc1ccc(C(=O)c2[nH]c(=O)[nH]c2C)cc1 +449389,CSc1ccc(C(=O)c2c(C)[nH]c(=O)[nH]2)cc1,247.05467,[M-H]-,20.0,val,CSc1ccc(C(=O)c2[nH]c(=O)[nH]c2C)cc1 +449390,CSc1ccc(C(=O)c2c(C)[nH]c(=O)[nH]2)cc1,249.06922,[M+H]+,30.0,val,CSc1ccc(C(=O)c2[nH]c(=O)[nH]c2C)cc1 +449391,CSc1ccc(C(=O)c2c(C)[nH]c(=O)[nH]2)cc1,249.06922,[M+H]+,30.0,val,CSc1ccc(C(=O)c2[nH]c(=O)[nH]c2C)cc1 +449392,CSc1ccc(C(=O)c2c(C)[nH]c(=O)[nH]2)cc1,249.06922,[M+H]+,20.0,val,CSc1ccc(C(=O)c2[nH]c(=O)[nH]c2C)cc1 +449393,CSc1ccc(C(=O)c2c(C)[nH]c(=O)[nH]2)cc1,249.06922,[M+H]+,60.0,val,CSc1ccc(C(=O)c2[nH]c(=O)[nH]c2C)cc1 +449394,CSc1ccc(C(=O)c2c(C)[nH]c(=O)[nH]2)cc1,249.06922,[M+H]+,30.0,val,CSc1ccc(C(=O)c2[nH]c(=O)[nH]c2C)cc1 +449395,Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1,249.06922,[M+H]+,20.0,val,Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1 +449396,Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1,249.06922,[M+H]+,20.0,val,Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1 +449397,Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1,249.06922,[M+H]+,60.0,val,Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1 +449398,Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1,249.06922,[M+H]+,30.0,val,Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1 +449399,Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1,249.06922,[M+H]+,20.0,val,Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1 +449400,Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1,248.0625,[M]-,20.0,val,Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1 +449401,Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1,248.0625,[M]-,20.0,val,Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1 +449402,Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1,248.0625,[M]-,60.0,val,Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1 +449403,Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1,248.0625,[M]-,30.0,val,Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1 +449404,Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1,248.0625,[M]-,20.0,val,Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1 +449405,CSc1ccc(C(=O)c2c(C)[nH]c(=O)[nH]2)cc1,247.05467,[M-H]-,20.0,val,CSc1ccc(C(=O)c2[nH]c(=O)[nH]c2C)cc1 +449406,CSc1ccc(C(=O)c2c(C)[nH]c(=O)[nH]2)cc1,247.05467,[M-H]-,20.0,val,CSc1ccc(C(=O)c2[nH]c(=O)[nH]c2C)cc1 +449407,CSc1ccc(C(=O)c2c(C)[nH]c(=O)[nH]2)cc1,247.05467,[M-H]-,60.0,val,CSc1ccc(C(=O)c2[nH]c(=O)[nH]c2C)cc1 +449408,CSc1ccc(C(=O)c2c(C)[nH]c(=O)[nH]2)cc1,247.05467,[M-H]-,30.0,val,CSc1ccc(C(=O)c2[nH]c(=O)[nH]c2C)cc1 +449409,CSc1ccc(C(=O)c2c(C)[nH]c(=O)[nH]2)cc1,247.05467,[M-H]-,20.0,val,CSc1ccc(C(=O)c2[nH]c(=O)[nH]c2C)cc1 +449410,Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1,249.06922,[M+H]+,20.0,val,Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1 +449411,Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1,249.06922,[M+H]+,20.0,val,Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1 +449412,Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1,249.06922,[M+H]+,60.0,val,Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1 +449413,Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1,249.06922,[M+H]+,30.0,val,Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1 +449414,Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1,249.06922,[M+H]+,20.0,val,Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1 +449415,Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1,249.06922,[M+H]+,60.0,val,Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1 +449416,Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1,249.06922,[M+H]+,30.0,val,Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1 +449417,Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1,249.06922,[M+H]+,20.0,val,Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1 +449418,CSc1ccc(C(=O)c2c(C)[nH]c(=O)[nH]2)cc1,249.06922,[M+H]+,20.0,val,CSc1ccc(C(=O)c2[nH]c(=O)[nH]c2C)cc1 +449419,CSc1ccc(C(=O)c2c(C)[nH]c(=O)[nH]2)cc1,249.06922,[M+H]+,20.0,val,CSc1ccc(C(=O)c2[nH]c(=O)[nH]c2C)cc1 +449420,CSc1ccc(C(=O)c2c(C)[nH]c(=O)[nH]2)cc1,249.06922,[M+H]+,60.0,val,CSc1ccc(C(=O)c2[nH]c(=O)[nH]c2C)cc1 +449421,CSc1ccc(C(=O)c2c(C)[nH]c(=O)[nH]2)cc1,249.06922,[M+H]+,30.0,val,CSc1ccc(C(=O)c2[nH]c(=O)[nH]c2C)cc1 +449422,CSc1ccc(C(=O)c2c(C)[nH]c(=O)[nH]2)cc1,249.06922,[M+H]+,20.0,val,CSc1ccc(C(=O)c2[nH]c(=O)[nH]c2C)cc1 +449423,Cc1cc2c(cc1C)c(CC(=O)O)co2,204.0781,[M]+,20.0,val,Cc1cc2occ(CC(=O)O)c2cc1C +449424,Cc1cc2c(cc1C)c(CC(=O)O)co2,204.0781,[M]+,20.0,val,Cc1cc2occ(CC(=O)O)c2cc1C +449425,Cc1cc2c(cc1C)c(CC(=O)O)co2,204.0781,[M]+,60.0,val,Cc1cc2occ(CC(=O)O)c2cc1C +449426,Cc1cc2c(cc1C)c(CC(=O)O)co2,204.0781,[M]+,30.0,val,Cc1cc2occ(CC(=O)O)c2cc1C +449427,Cc1cc2c(cc1C)c(CC(=O)O)co2,204.0781,[M]+,20.0,val,Cc1cc2occ(CC(=O)O)c2cc1C +449428,Cc1cc2c(cc1C)c(CC(=O)O)co2,204.0781,[M]+,60.0,val,Cc1cc2occ(CC(=O)O)c2cc1C +449429,Cc1cc2c(cc1C)c(CC(=O)O)co2,204.0781,[M]+,30.0,val,Cc1cc2occ(CC(=O)O)c2cc1C +449430,Cc1cc2c(cc1C)c(CC(=O)O)co2,204.0781,[M]+,20.0,val,Cc1cc2occ(CC(=O)O)c2cc1C +449431,CC(=O)/C=C(O)/C=C/c1ccc(O)cc1,203.07137,[M-H]-,20.0,val,CC(=O)/C=C(O)/C=C/c1ccc(O)cc1 +449432,CC(=O)/C=C(O)/C=C/c1ccc(O)cc1,203.07137,[M-H]-,20.0,val,CC(=O)/C=C(O)/C=C/c1ccc(O)cc1 +449433,CC(=O)/C=C(O)/C=C/c1ccc(O)cc1,203.07137,[M-H]-,60.0,val,CC(=O)/C=C(O)/C=C/c1ccc(O)cc1 +449434,CC(=O)/C=C(O)/C=C/c1ccc(O)cc1,203.07137,[M-H]-,30.0,val,CC(=O)/C=C(O)/C=C/c1ccc(O)cc1 +449435,CC(=O)/C=C(O)/C=C/c1ccc(O)cc1,203.07137,[M-H]-,20.0,val,CC(=O)/C=C(O)/C=C/c1ccc(O)cc1 +449436,CC(=O)/C=C(O)/C=C/c1ccc(O)cc1,203.07137,[M-H]-,60.0,val,CC(=O)/C=C(O)/C=C/c1ccc(O)cc1 +449437,CC(=O)/C=C(O)/C=C/c1ccc(O)cc1,203.07137,[M-H]-,30.0,val,CC(=O)/C=C(O)/C=C/c1ccc(O)cc1 +449438,CC(=O)/C=C(O)/C=C/c1ccc(O)cc1,203.07137,[M-H]-,20.0,val,CC(=O)/C=C(O)/C=C/c1ccc(O)cc1 +449439,CN(c1cccc(NS(=O)(=O)c2ccc(Br)s2)c1)S(C)(=O)=O,422.91481,[M-H]-,20.0,val,CN(c1cccc(NS(=O)(=O)c2ccc(Br)s2)c1)S(C)(=O)=O +449440,CN(c1cccc(NS(=O)(=O)c2ccc(Br)s2)c1)S(C)(=O)=O,422.91481,[M-H]-,20.0,val,CN(c1cccc(NS(=O)(=O)c2ccc(Br)s2)c1)S(C)(=O)=O +449441,CN(c1cccc(NS(=O)(=O)c2ccc(Br)s2)c1)S(C)(=O)=O,422.91481,[M-H]-,30.0,val,CN(c1cccc(NS(=O)(=O)c2ccc(Br)s2)c1)S(C)(=O)=O +449442,CN(c1cccc(NS(=O)(=O)c2ccc(Br)s2)c1)S(C)(=O)=O,422.91481,[M-H]-,60.0,val,CN(c1cccc(NS(=O)(=O)c2ccc(Br)s2)c1)S(C)(=O)=O +449443,CN(c1cccc(NS(=O)(=O)c2ccc(Br)s2)c1)S(C)(=O)=O,422.91481,[M-H]-,20.0,val,CN(c1cccc(NS(=O)(=O)c2ccc(Br)s2)c1)S(C)(=O)=O +449444,CN(c1cccc(NS(=O)(=O)c2ccc(Br)s2)c1)S(C)(=O)=O,422.91481,[M-H]-,45.0,val,CN(c1cccc(NS(=O)(=O)c2ccc(Br)s2)c1)S(C)(=O)=O +449445,CN(c1cccc(NS(=O)(=O)c2ccc(Br)s2)c1)S(C)(=O)=O,422.91481,[M-H]-,60.0,val,CN(c1cccc(NS(=O)(=O)c2ccc(Br)s2)c1)S(C)(=O)=O +449446,CN(c1cccc(NS(=O)(=O)c2ccc(Br)s2)c1)S(C)(=O)=O,422.91481,[M-H]-,20.0,val,CN(c1cccc(NS(=O)(=O)c2ccc(Br)s2)c1)S(C)(=O)=O +449447,O=C(NC1CCCC1)c1cc(I)ccc1Cl,349.98032,[M+H]+,20.0,val,O=C(NC1CCCC1)c1cc(I)ccc1Cl +449448,O=C(NC1CCCC1)c1cc(I)ccc1Cl,349.98032,[M+H]+,20.0,val,O=C(NC1CCCC1)c1cc(I)ccc1Cl +449449,O=C(NC1CCCC1)c1cc(I)ccc1Cl,349.98032,[M+H]+,60.0,val,O=C(NC1CCCC1)c1cc(I)ccc1Cl +449450,O=C(NC1CCCC1)c1cc(I)ccc1Cl,349.98032,[M+H]+,30.0,val,O=C(NC1CCCC1)c1cc(I)ccc1Cl +449451,O=C(NC1CCCC1)c1cc(I)ccc1Cl,349.98032,[M+H]+,20.0,val,O=C(NC1CCCC1)c1cc(I)ccc1Cl +449452,O=C(NC1CCCC1)c1cc(I)ccc1Cl,349.98032,[M+H]+,30.0,val,O=C(NC1CCCC1)c1cc(I)ccc1Cl +449453,O=C(NC1CCCC1)c1cc(I)ccc1Cl,349.98032,[M+H]+,20.0,val,O=C(NC1CCCC1)c1cc(I)ccc1Cl +449454,O=C(NC1CCCC1)c1cc(I)ccc1Cl,349.98032,[M+H]+,60.0,val,O=C(NC1CCCC1)c1cc(I)ccc1Cl +449455,CC(C)(C)C(=O)NS(=O)(=O)c1cc(Cl)c(C#N)cc1,299.02627,[M-H]-,20.0,val,CC(C)(C)C(=O)NS(=O)(=O)c1ccc(C#N)c(Cl)c1 +449456,CC(C)(C)C(=O)NS(=O)(=O)c1cc(Cl)c(C#N)cc1,299.02627,[M-H]-,20.0,val,CC(C)(C)C(=O)NS(=O)(=O)c1ccc(C#N)c(Cl)c1 +449457,CC(C)(C)C(=O)NS(=O)(=O)c1cc(Cl)c(C#N)cc1,299.02627,[M-H]-,60.0,val,CC(C)(C)C(=O)NS(=O)(=O)c1ccc(C#N)c(Cl)c1 +449458,CC(C)(C)C(=O)NS(=O)(=O)c1cc(Cl)c(C#N)cc1,299.02627,[M-H]-,30.0,val,CC(C)(C)C(=O)NS(=O)(=O)c1ccc(C#N)c(Cl)c1 +449459,CC(C)(C)C(=O)NS(=O)(=O)c1cc(Cl)c(C#N)cc1,299.02627,[M-H]-,20.0,val,CC(C)(C)C(=O)NS(=O)(=O)c1ccc(C#N)c(Cl)c1 +449460,CC(C)(C)C(=O)NS(=O)(=O)c1cc(Cl)c(C#N)cc1,299.02627,[M-H]-,60.0,val,CC(C)(C)C(=O)NS(=O)(=O)c1ccc(C#N)c(Cl)c1 +449461,CC(C)(C)C(=O)NS(=O)(=O)c1cc(Cl)c(C#N)cc1,299.02627,[M-H]-,30.0,val,CC(C)(C)C(=O)NS(=O)(=O)c1ccc(C#N)c(Cl)c1 +449462,CC(C)(C)C(=O)NS(=O)(=O)c1cc(Cl)c(C#N)cc1,299.02627,[M-H]-,20.0,val,CC(C)(C)C(=O)NS(=O)(=O)c1ccc(C#N)c(Cl)c1 +449463,CC(C)n1cnc(S(=O)(=O)Nc2ccc(F)c(F)c2)c1,300.06238,[M-H]-,20.0,val,CC(C)n1cnc(S(=O)(=O)Nc2ccc(F)c(F)c2)c1 +449464,CC(C)n1cnc(S(=O)(=O)Nc2ccc(F)c(F)c2)c1,300.06238,[M-H]-,20.0,val,CC(C)n1cnc(S(=O)(=O)Nc2ccc(F)c(F)c2)c1 +449465,CC(C)n1cnc(S(=O)(=O)Nc2ccc(F)c(F)c2)c1,300.06238,[M-H]-,45.0,val,CC(C)n1cnc(S(=O)(=O)Nc2ccc(F)c(F)c2)c1 +449466,CC(C)n1cnc(S(=O)(=O)Nc2ccc(F)c(F)c2)c1,300.06238,[M-H]-,60.0,val,CC(C)n1cnc(S(=O)(=O)Nc2ccc(F)c(F)c2)c1 +449467,CC(C)n1cnc(S(=O)(=O)Nc2ccc(F)c(F)c2)c1,300.06238,[M-H]-,20.0,val,CC(C)n1cnc(S(=O)(=O)Nc2ccc(F)c(F)c2)c1 +449468,CC(C)n1cnc(S(=O)(=O)Nc2ccc(F)c(F)c2)c1,302.07693,[M+H]+,20.0,val,CC(C)n1cnc(S(=O)(=O)Nc2ccc(F)c(F)c2)c1 +449469,CC(C)n1cnc(S(=O)(=O)Nc2ccc(F)c(F)c2)c1,302.07693,[M+H]+,20.0,val,CC(C)n1cnc(S(=O)(=O)Nc2ccc(F)c(F)c2)c1 +449470,CC(C)n1cnc(S(=O)(=O)Nc2ccc(F)c(F)c2)c1,302.07693,[M+H]+,60.0,val,CC(C)n1cnc(S(=O)(=O)Nc2ccc(F)c(F)c2)c1 +449471,CC(C)n1cnc(S(=O)(=O)Nc2ccc(F)c(F)c2)c1,302.07693,[M+H]+,30.0,val,CC(C)n1cnc(S(=O)(=O)Nc2ccc(F)c(F)c2)c1 +449472,CC(C)n1cnc(S(=O)(=O)Nc2ccc(F)c(F)c2)c1,302.07693,[M+H]+,20.0,val,CC(C)n1cnc(S(=O)(=O)Nc2ccc(F)c(F)c2)c1 +449473,CC1CN(c2c(C(F)(F)F)cccn2)CC1C(=O)O,273.08564,[M-H]-,20.0,val,CC1CN(c2ncccc2C(F)(F)F)CC1C(=O)O +449474,CC1CN(c2c(C(F)(F)F)cccn2)CC1C(=O)O,273.08564,[M-H]-,20.0,val,CC1CN(c2ncccc2C(F)(F)F)CC1C(=O)O +449475,CC1CN(c2c(C(F)(F)F)cccn2)CC1C(=O)O,273.08564,[M-H]-,60.0,val,CC1CN(c2ncccc2C(F)(F)F)CC1C(=O)O +449476,CC1CN(c2c(C(F)(F)F)cccn2)CC1C(=O)O,273.08564,[M-H]-,30.0,val,CC1CN(c2ncccc2C(F)(F)F)CC1C(=O)O +449477,CC1CN(c2c(C(F)(F)F)cccn2)CC1C(=O)O,273.08564,[M-H]-,20.0,val,CC1CN(c2ncccc2C(F)(F)F)CC1C(=O)O +449478,CC1CN(c2c(C(F)(F)F)cccn2)CC1C(=O)O,257.08963,[M+H-H2O]+,20.0,val,CC1CN(c2ncccc2C(F)(F)F)CC1C(=O)O +449479,CC1CN(c2c(C(F)(F)F)cccn2)CC1C(=O)O,257.08963,[M+H-H2O]+,20.0,val,CC1CN(c2ncccc2C(F)(F)F)CC1C(=O)O +449480,CC1CN(c2c(C(F)(F)F)cccn2)CC1C(=O)O,257.08963,[M+H-H2O]+,60.0,val,CC1CN(c2ncccc2C(F)(F)F)CC1C(=O)O +449481,CC1CN(c2c(C(F)(F)F)cccn2)CC1C(=O)O,257.08963,[M+H-H2O]+,30.0,val,CC1CN(c2ncccc2C(F)(F)F)CC1C(=O)O +449482,CC1CN(c2c(C(F)(F)F)cccn2)CC1C(=O)O,257.08963,[M+H-H2O]+,20.0,val,CC1CN(c2ncccc2C(F)(F)F)CC1C(=O)O +449483,CC1CN(c2c(C(F)(F)F)cccn2)CC1C(=O)O,275.10019,[M+H]+,20.0,val,CC1CN(c2ncccc2C(F)(F)F)CC1C(=O)O +449484,CC1CN(c2c(C(F)(F)F)cccn2)CC1C(=O)O,275.10019,[M+H]+,20.0,val,CC1CN(c2ncccc2C(F)(F)F)CC1C(=O)O +449485,CC1CN(c2c(C(F)(F)F)cccn2)CC1C(=O)O,275.10019,[M+H]+,60.0,val,CC1CN(c2ncccc2C(F)(F)F)CC1C(=O)O +449486,CC1CN(c2c(C(F)(F)F)cccn2)CC1C(=O)O,275.10019,[M+H]+,30.0,val,CC1CN(c2ncccc2C(F)(F)F)CC1C(=O)O +449487,CC1CN(c2c(C(F)(F)F)cccn2)CC1C(=O)O,275.10019,[M+H]+,20.0,val,CC1CN(c2ncccc2C(F)(F)F)CC1C(=O)O +449488,CC1CN(c2c(C(F)(F)F)cccn2)CC1C(=O)O,275.10019,[M+H]+,60.0,val,CC1CN(c2ncccc2C(F)(F)F)CC1C(=O)O +449489,CC1CN(c2c(C(F)(F)F)cccn2)CC1C(=O)O,275.10019,[M+H]+,30.0,val,CC1CN(c2ncccc2C(F)(F)F)CC1C(=O)O +449490,CC1CN(c2c(C(F)(F)F)cccn2)CC1C(=O)O,275.10019,[M+H]+,20.0,val,CC1CN(c2ncccc2C(F)(F)F)CC1C(=O)O +449491,O=C(O)C1CCN(c2ncc(C(F)(F)F)cc2)CC1,273.08564,[M-H]-,20.0,val,O=C(O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1 +449492,O=C(O)C1CCN(c2ncc(C(F)(F)F)cc2)CC1,273.08564,[M-H]-,20.0,val,O=C(O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1 +449493,O=C(O)C1CCN(c2ncc(C(F)(F)F)cc2)CC1,273.08564,[M-H]-,60.0,val,O=C(O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1 +449494,O=C(O)C1CCN(c2ncc(C(F)(F)F)cc2)CC1,273.08564,[M-H]-,30.0,val,O=C(O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1 +449495,O=C(O)C1CCN(c2ncc(C(F)(F)F)cc2)CC1,273.08564,[M-H]-,20.0,val,O=C(O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1 +449496,O=C(O)C1CCN(c2ncc(C(F)(F)F)cc2)CC1,273.08564,[M-H]-,60.0,val,O=C(O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1 +449497,O=C(O)C1CCN(c2ncc(C(F)(F)F)cc2)CC1,273.08564,[M-H]-,30.0,val,O=C(O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1 +449498,O=C(O)C1CCN(c2ncc(C(F)(F)F)cc2)CC1,273.08564,[M-H]-,20.0,val,O=C(O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1 +449499,O=C(O)C1CCCN(c2c(C(F)(F)F)cccn2)C1,257.08963,[M+H-H2O]+,20.0,val,O=C(O)C1CCCN(c2ncccc2C(F)(F)F)C1 +449500,O=C(O)C1CCCN(c2c(C(F)(F)F)cccn2)C1,257.08963,[M+H-H2O]+,20.0,val,O=C(O)C1CCCN(c2ncccc2C(F)(F)F)C1 +449501,O=C(O)C1CCCN(c2c(C(F)(F)F)cccn2)C1,257.08963,[M+H-H2O]+,60.0,val,O=C(O)C1CCCN(c2ncccc2C(F)(F)F)C1 +449502,O=C(O)C1CCCN(c2c(C(F)(F)F)cccn2)C1,257.08963,[M+H-H2O]+,30.0,val,O=C(O)C1CCCN(c2ncccc2C(F)(F)F)C1 +449503,O=C(O)C1CCCN(c2c(C(F)(F)F)cccn2)C1,257.08963,[M+H-H2O]+,20.0,val,O=C(O)C1CCCN(c2ncccc2C(F)(F)F)C1 +449504,O=C(O)C1CCCN(c2c(C(F)(F)F)cccn2)C1,275.10019,[M+H]+,20.0,val,O=C(O)C1CCCN(c2ncccc2C(F)(F)F)C1 +449505,O=C(O)C1CCCN(c2c(C(F)(F)F)cccn2)C1,275.10019,[M+H]+,20.0,val,O=C(O)C1CCCN(c2ncccc2C(F)(F)F)C1 +449506,O=C(O)C1CCCN(c2c(C(F)(F)F)cccn2)C1,275.10019,[M+H]+,60.0,val,O=C(O)C1CCCN(c2ncccc2C(F)(F)F)C1 +449507,O=C(O)C1CCCN(c2c(C(F)(F)F)cccn2)C1,275.10019,[M+H]+,30.0,val,O=C(O)C1CCCN(c2ncccc2C(F)(F)F)C1 +449508,O=C(O)C1CCCN(c2c(C(F)(F)F)cccn2)C1,275.10019,[M+H]+,20.0,val,O=C(O)C1CCCN(c2ncccc2C(F)(F)F)C1 +449509,O=C(O)C1CCCN(c2c(C(F)(F)F)cccn2)C1,275.10019,[M+H]+,60.0,val,O=C(O)C1CCCN(c2ncccc2C(F)(F)F)C1 +449510,O=C(O)C1CCCN(c2c(C(F)(F)F)cccn2)C1,275.10019,[M+H]+,30.0,val,O=C(O)C1CCCN(c2ncccc2C(F)(F)F)C1 +449511,O=C(O)C1CCCN(c2c(C(F)(F)F)cccn2)C1,275.10019,[M+H]+,20.0,val,O=C(O)C1CCCN(c2ncccc2C(F)(F)F)C1 +449512,O=C(O)C1CCN(c2ncc(C(F)(F)F)cc2)CC1,275.10019,[M+H]+,20.0,val,O=C(O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1 +449513,O=C(O)C1CCN(c2ncc(C(F)(F)F)cc2)CC1,275.10019,[M+H]+,20.0,val,O=C(O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1 +449514,O=C(O)C1CCN(c2ncc(C(F)(F)F)cc2)CC1,275.10019,[M+H]+,30.0,val,O=C(O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1 +449515,O=C(O)C1CCN(c2ncc(C(F)(F)F)cc2)CC1,275.10019,[M+H]+,60.0,val,O=C(O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1 +449516,O=C(O)C1CCN(c2ncc(C(F)(F)F)cc2)CC1,275.10019,[M+H]+,20.0,val,O=C(O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1 +449517,O=C(O)C1CCN(c2ncc(C(F)(F)F)cc2)CC1,275.10019,[M+H]+,45.0,val,O=C(O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1 +449518,O=C(O)C1CCN(c2ncc(C(F)(F)F)cc2)CC1,275.10019,[M+H]+,30.0,val,O=C(O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1 +449519,O=C(O)C1CCN(c2ncc(C(F)(F)F)cc2)CC1,275.10019,[M+H]+,60.0,val,O=C(O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1 +449520,O=C(O)C1CCN(c2ncc(C(F)(F)F)cc2)CC1,275.10019,[M+H]+,20.0,val,O=C(O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1 +449521,O=C(O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1,273.08564,[M-H]-,20.0,val,O=C(O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1 +449522,O=C(O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1,273.08564,[M-H]-,20.0,val,O=C(O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1 +449523,O=C(O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1,273.08564,[M-H]-,45.0,val,O=C(O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1 +449524,O=C(O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1,273.08564,[M-H]-,60.0,val,O=C(O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1 +449525,O=C(O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1,273.08564,[M-H]-,20.0,val,O=C(O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1 +449526,O=C(O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1,275.10019,[M+H]+,20.0,val,O=C(O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1 +449527,O=C(O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1,275.10019,[M+H]+,20.0,val,O=C(O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1 +449528,O=C(O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1,275.10019,[M+H]+,45.0,val,O=C(O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1 +449529,O=C(O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1,275.10019,[M+H]+,60.0,val,O=C(O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1 +449530,O=C(O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1,275.10019,[M+H]+,20.0,val,O=C(O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1 +449531,O=C(O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1,275.10019,[M+H]+,45.0,val,O=C(O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1 +449532,O=C(O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1,275.10019,[M+H]+,20.0,val,O=C(O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1 +449533,O=C(O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1,275.10019,[M+H]+,60.0,val,O=C(O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1 +449534,CCCn1nnc(NC(=S)NC(=O)c2ccc(F)cc2)n1,307.07828,[M-H]-,20.0,val,CCCn1nnc(NC(=S)NC(=O)c2ccc(F)cc2)n1 +449535,CCCn1nnc(NC(=S)NC(=O)c2ccc(F)cc2)n1,307.07828,[M-H]-,20.0,val,CCCn1nnc(NC(=S)NC(=O)c2ccc(F)cc2)n1 +449536,CCCn1nnc(NC(=S)NC(=O)c2ccc(F)cc2)n1,307.07828,[M-H]-,60.0,val,CCCn1nnc(NC(=S)NC(=O)c2ccc(F)cc2)n1 +449537,CCCn1nnc(NC(=S)NC(=O)c2ccc(F)cc2)n1,307.07828,[M-H]-,15.0,val,CCCn1nnc(NC(=S)NC(=O)c2ccc(F)cc2)n1 +449538,CCCn1nnc(NC(=S)NC(=O)c2ccc(F)cc2)n1,307.07828,[M-H]-,20.0,val,CCCn1nnc(NC(=S)NC(=O)c2ccc(F)cc2)n1 +449539,CCCn1nnc(NC(=S)NC(=O)c2ccc(F)cc2)n1,309.09283,[M+H]+,20.0,val,CCCn1nnc(NC(=S)NC(=O)c2ccc(F)cc2)n1 +449540,CCCn1nnc(NC(=S)NC(=O)c2ccc(F)cc2)n1,309.09283,[M+H]+,20.0,val,CCCn1nnc(NC(=S)NC(=O)c2ccc(F)cc2)n1 +449541,CCCn1nnc(NC(=S)NC(=O)c2ccc(F)cc2)n1,309.09283,[M+H]+,60.0,val,CCCn1nnc(NC(=S)NC(=O)c2ccc(F)cc2)n1 +449542,CCCn1nnc(NC(=S)NC(=O)c2ccc(F)cc2)n1,309.09283,[M+H]+,15.0,val,CCCn1nnc(NC(=S)NC(=O)c2ccc(F)cc2)n1 +449543,CCCn1nnc(NC(=S)NC(=O)c2ccc(F)cc2)n1,309.09283,[M+H]+,20.0,val,CCCn1nnc(NC(=S)NC(=O)c2ccc(F)cc2)n1 +449544,O=C(c1cscn1)N1CCN(c2ncccn2)CC1,276.09136,[M+H]+,30.0,val,O=C(c1cscn1)N1CCN(c2ncccn2)CC1 +449545,O=C(c1cscn1)N1CCN(c2ncccn2)CC1,276.09136,[M+H]+,30.0,val,O=C(c1cscn1)N1CCN(c2ncccn2)CC1 +449546,O=C(c1cscn1)N1CCN(c2ncccn2)CC1,276.09136,[M+H]+,20.0,val,O=C(c1cscn1)N1CCN(c2ncccn2)CC1 +449547,O=C(c1cscn1)N1CCN(c2ncccn2)CC1,276.09136,[M+H]+,60.0,val,O=C(c1cscn1)N1CCN(c2ncccn2)CC1 +449548,O=C(c1cscn1)N1CCN(c2ncccn2)CC1,276.09136,[M+H]+,30.0,val,O=C(c1cscn1)N1CCN(c2ncccn2)CC1 +449549,O=C(c1cscn1)N1CCN(c2ncccn2)CC1,276.09136,[M+H]+,20.0,val,O=C(c1cscn1)N1CCN(c2ncccn2)CC1 +449550,O=C(c1cscn1)N1CCN(c2ncccn2)CC1,276.09136,[M+H]+,60.0,val,O=C(c1cscn1)N1CCN(c2ncccn2)CC1 +449551,O=C(c1cscn1)N1CCN(c2ncccn2)CC1,276.09136,[M+H]+,30.0,val,O=C(c1cscn1)N1CCN(c2ncccn2)CC1 +449552,CC1=Nc2cccc(C(=O)O)c2C1(C)C,202.08735,[M-H]-,20.0,val,CC1=Nc2cccc(C(=O)O)c2C1(C)C +449553,CC1=Nc2cccc(C(=O)O)c2C1(C)C,202.08735,[M-H]-,20.0,val,CC1=Nc2cccc(C(=O)O)c2C1(C)C +449554,CC1=Nc2cccc(C(=O)O)c2C1(C)C,202.08735,[M-H]-,30.0,val,CC1=Nc2cccc(C(=O)O)c2C1(C)C +449555,CC1=Nc2cccc(C(=O)O)c2C1(C)C,202.08735,[M-H]-,20.0,val,CC1=Nc2cccc(C(=O)O)c2C1(C)C +449556,Cc1cc2c(cc1)n(CCC(=O)O)cc2,202.08735,[M-H]-,20.0,val,Cc1ccc2c(ccn2CCC(=O)O)c1 +449557,Cc1cc2c(cc1)n(CCC(=O)O)cc2,202.08735,[M-H]-,20.0,val,Cc1ccc2c(ccn2CCC(=O)O)c1 +449558,Cc1cc2c(cc1)n(CCC(=O)O)cc2,202.08735,[M-H]-,60.0,val,Cc1ccc2c(ccn2CCC(=O)O)c1 +449559,Cc1cc2c(cc1)n(CCC(=O)O)cc2,202.08735,[M-H]-,15.0,val,Cc1ccc2c(ccn2CCC(=O)O)c1 +449560,Cc1cc2c(cc1)n(CCC(=O)O)cc2,202.08735,[M-H]-,20.0,val,Cc1ccc2c(ccn2CCC(=O)O)c1 +449561,CC(Cn1ccc2ccccc21)C(=O)O,202.08735,[M-H]-,20.0,val,CC(Cn1ccc2ccccc21)C(=O)O +449562,CC(Cn1ccc2ccccc21)C(=O)O,202.08735,[M-H]-,20.0,val,CC(Cn1ccc2ccccc21)C(=O)O +449563,CC(Cn1ccc2ccccc21)C(=O)O,202.08735,[M-H]-,60.0,val,CC(Cn1ccc2ccccc21)C(=O)O +449564,CC(Cn1ccc2ccccc21)C(=O)O,202.08735,[M-H]-,30.0,val,CC(Cn1ccc2ccccc21)C(=O)O +449565,CC(Cn1ccc2ccccc21)C(=O)O,202.08735,[M-H]-,20.0,val,CC(Cn1ccc2ccccc21)C(=O)O +449566,Cc1cc2c(cc1)[nH]c(C)c2CC(=O)O,204.1019,[M+H]+,20.0,val,Cc1ccc2[nH]c(C)c(CC(=O)O)c2c1 +449567,Cc1cc2c(cc1)[nH]c(C)c2CC(=O)O,204.1019,[M+H]+,20.0,val,Cc1ccc2[nH]c(C)c(CC(=O)O)c2c1 +449568,Cc1cc2c(cc1)[nH]c(C)c2CC(=O)O,204.1019,[M+H]+,60.0,val,Cc1ccc2[nH]c(C)c(CC(=O)O)c2c1 +449569,Cc1cc2c(cc1)[nH]c(C)c2CC(=O)O,204.1019,[M+H]+,30.0,val,Cc1ccc2[nH]c(C)c(CC(=O)O)c2c1 +449570,Cc1cc2c(cc1)[nH]c(C)c2CC(=O)O,204.1019,[M+H]+,20.0,val,Cc1ccc2[nH]c(C)c(CC(=O)O)c2c1 +449571,Cn1cc(CCC(=O)O)c2ccccc21,204.1019,[M+H]+,20.0,val,Cn1cc(CCC(=O)O)c2ccccc21 +449572,Cn1cc(CCC(=O)O)c2ccccc21,204.1019,[M+H]+,20.0,val,Cn1cc(CCC(=O)O)c2ccccc21 +449573,Cn1cc(CCC(=O)O)c2ccccc21,204.1019,[M+H]+,60.0,val,Cn1cc(CCC(=O)O)c2ccccc21 +449574,Cn1cc(CCC(=O)O)c2ccccc21,204.1019,[M+H]+,30.0,val,Cn1cc(CCC(=O)O)c2ccccc21 +449575,Cn1cc(CCC(=O)O)c2ccccc21,204.1019,[M+H]+,20.0,val,Cn1cc(CCC(=O)O)c2ccccc21 +449576,Cc1cc2c(cc1)n(CCC(=O)O)cc2,204.1019,[M+H]+,30.0,val,Cc1ccc2c(ccn2CCC(=O)O)c1 +449577,Cc1cc2c(cc1)n(CCC(=O)O)cc2,204.1019,[M+H]+,30.0,val,Cc1ccc2c(ccn2CCC(=O)O)c1 +449578,Cc1cc2c(cc1)n(CCC(=O)O)cc2,204.1019,[M+H]+,20.0,val,Cc1ccc2c(ccn2CCC(=O)O)c1 +449579,Cc1cc2c(cc1)n(CCC(=O)O)cc2,204.1019,[M+H]+,60.0,val,Cc1ccc2c(ccn2CCC(=O)O)c1 +449580,Cc1cc2c(cc1)n(CCC(=O)O)cc2,204.1019,[M+H]+,30.0,val,Cc1ccc2c(ccn2CCC(=O)O)c1 +449581,CC(C(=O)O)c1cn(C)c2ccccc12,204.1019,[M+H]+,20.0,val,CC(C(=O)O)c1cn(C)c2ccccc12 +449582,CC(C(=O)O)c1cn(C)c2ccccc12,204.1019,[M+H]+,20.0,val,CC(C(=O)O)c1cn(C)c2ccccc12 +449583,CC(C(=O)O)c1cn(C)c2ccccc12,204.1019,[M+H]+,60.0,val,CC(C(=O)O)c1cn(C)c2ccccc12 +449584,CC(C(=O)O)c1cn(C)c2ccccc12,204.1019,[M+H]+,30.0,val,CC(C(=O)O)c1cn(C)c2ccccc12 +449585,CC(C(=O)O)c1cn(C)c2ccccc12,204.1019,[M+H]+,20.0,val,CC(C(=O)O)c1cn(C)c2ccccc12 +449586,Cc1cc2c(cc1)c(CCC(=O)O)c[nH]2,203.09408,[M]+,20.0,val,Cc1ccc2c(CCC(=O)O)c[nH]c2c1 +449587,Cc1cc2c(cc1)c(CCC(=O)O)c[nH]2,203.09408,[M]+,20.0,val,Cc1ccc2c(CCC(=O)O)c[nH]c2c1 +449588,Cc1cc2c(cc1)c(CCC(=O)O)c[nH]2,203.09408,[M]+,60.0,val,Cc1ccc2c(CCC(=O)O)c[nH]c2c1 +449589,Cc1cc2c(cc1)c(CCC(=O)O)c[nH]2,203.09408,[M]+,30.0,val,Cc1ccc2c(CCC(=O)O)c[nH]c2c1 +449590,Cc1cc2c(cc1)c(CCC(=O)O)c[nH]2,203.09408,[M]+,20.0,val,Cc1ccc2c(CCC(=O)O)c[nH]c2c1 +449591,Cc1cc2c(cc1)c(CCC(=O)O)c[nH]2,204.1019,[M+H]+,20.0,val,Cc1ccc2c(CCC(=O)O)c[nH]c2c1 +449592,Cc1cc2c(cc1)c(CCC(=O)O)c[nH]2,204.1019,[M+H]+,20.0,val,Cc1ccc2c(CCC(=O)O)c[nH]c2c1 +449593,Cc1cc2c(cc1)c(CCC(=O)O)c[nH]2,204.1019,[M+H]+,60.0,val,Cc1ccc2c(CCC(=O)O)c[nH]c2c1 +449594,Cc1cc2c(cc1)c(CCC(=O)O)c[nH]2,204.1019,[M+H]+,30.0,val,Cc1ccc2c(CCC(=O)O)c[nH]c2c1 +449595,Cc1cc2c(cc1)c(CCC(=O)O)c[nH]2,204.1019,[M+H]+,20.0,val,Cc1ccc2c(CCC(=O)O)c[nH]c2c1 +449596,Cc1c2c(CCC(=O)O)c[nH]c2ccc1,204.1019,[M+H]+,20.0,val,Cc1cccc2[nH]cc(CCC(=O)O)c12 +449597,Cc1c2c(CCC(=O)O)c[nH]c2ccc1,204.1019,[M+H]+,20.0,val,Cc1cccc2[nH]cc(CCC(=O)O)c12 +449598,Cc1c2c(CCC(=O)O)c[nH]c2ccc1,204.1019,[M+H]+,60.0,val,Cc1cccc2[nH]cc(CCC(=O)O)c12 +449599,Cc1c2c(CCC(=O)O)c[nH]c2ccc1,204.1019,[M+H]+,30.0,val,Cc1cccc2[nH]cc(CCC(=O)O)c12 +449600,Cc1c2c(CCC(=O)O)c[nH]c2ccc1,204.1019,[M+H]+,20.0,val,Cc1cccc2[nH]cc(CCC(=O)O)c12 +449601,CCc1c2[nH]cc(CC(=O)O)c2ccc1,204.1019,[M+H]+,20.0,val,CCc1cccc2c(CC(=O)O)c[nH]c12 +449602,CCc1c2[nH]cc(CC(=O)O)c2ccc1,204.1019,[M+H]+,20.0,val,CCc1cccc2c(CC(=O)O)c[nH]c12 +449603,CCc1c2[nH]cc(CC(=O)O)c2ccc1,204.1019,[M+H]+,60.0,val,CCc1cccc2c(CC(=O)O)c[nH]c12 +449604,CCc1c2[nH]cc(CC(=O)O)c2ccc1,204.1019,[M+H]+,20.0,val,CCc1cccc2c(CC(=O)O)c[nH]c12 +449605,CCc1c2[nH]cc(CC(=O)O)c2ccc1,204.1019,[M+H]+,45.0,val,CCc1cccc2c(CC(=O)O)c[nH]c12 +449606,Cc1c2[nH]cc(CCC(=O)O)c2ccc1,204.1019,[M+H]+,20.0,val,Cc1cccc2c(CCC(=O)O)c[nH]c12 +449607,Cc1c2[nH]cc(CCC(=O)O)c2ccc1,204.1019,[M+H]+,20.0,val,Cc1cccc2c(CCC(=O)O)c[nH]c12 +449608,Cc1c2[nH]cc(CCC(=O)O)c2ccc1,204.1019,[M+H]+,60.0,val,Cc1cccc2c(CCC(=O)O)c[nH]c12 +449609,Cc1c2[nH]cc(CCC(=O)O)c2ccc1,204.1019,[M+H]+,30.0,val,Cc1cccc2c(CCC(=O)O)c[nH]c12 +449610,Cc1c2[nH]cc(CCC(=O)O)c2ccc1,204.1019,[M+H]+,20.0,val,Cc1cccc2c(CCC(=O)O)c[nH]c12 +449611,CC1=Nc2cccc(C(=O)O)c2C1(C)C,204.1019,[M+H]+,20.0,val,CC1=Nc2cccc(C(=O)O)c2C1(C)C +449612,CC1=Nc2cccc(C(=O)O)c2C1(C)C,204.1019,[M+H]+,20.0,val,CC1=Nc2cccc(C(=O)O)c2C1(C)C +449613,CC1=Nc2cccc(C(=O)O)c2C1(C)C,204.1019,[M+H]+,60.0,val,CC1=Nc2cccc(C(=O)O)c2C1(C)C +449614,CC1=Nc2cccc(C(=O)O)c2C1(C)C,204.1019,[M+H]+,20.0,val,CC1=Nc2cccc(C(=O)O)c2C1(C)C +449615,CC1=Nc2cccc(C(=O)O)c2C1(C)C,204.1019,[M+H]+,45.0,val,CC1=Nc2cccc(C(=O)O)c2C1(C)C +449616,CC1=Nc2cccc(C(=O)O)c2C1(C)C,204.1019,[M+H]+,60.0,val,CC1=Nc2cccc(C(=O)O)c2C1(C)C +449617,CC1=Nc2cccc(C(=O)O)c2C1(C)C,204.1019,[M+H]+,20.0,val,CC1=Nc2cccc(C(=O)O)c2C1(C)C +449618,CC1=Nc2cccc(C(=O)O)c2C1(C)C,204.1019,[M+H]+,45.0,val,CC1=Nc2cccc(C(=O)O)c2C1(C)C +449619,CCn1cc(CC(=O)O)c2ccccc21,204.1019,[M+H]+,20.0,val,CCn1cc(CC(=O)O)c2ccccc21 +449620,CCn1cc(CC(=O)O)c2ccccc21,204.1019,[M+H]+,20.0,val,CCn1cc(CC(=O)O)c2ccccc21 +449621,CCn1cc(CC(=O)O)c2ccccc21,204.1019,[M+H]+,60.0,val,CCn1cc(CC(=O)O)c2ccccc21 +449622,CCn1cc(CC(=O)O)c2ccccc21,204.1019,[M+H]+,30.0,val,CCn1cc(CC(=O)O)c2ccccc21 +449623,CCn1cc(CC(=O)O)c2ccccc21,204.1019,[M+H]+,20.0,val,CCn1cc(CC(=O)O)c2ccccc21 +449624,COc1ccc(N2CC(C(=O)O)CC2=O)cc1,234.07718,[M-H]-,20.0,val,COc1ccc(N2CC(C(=O)O)CC2=O)cc1 +449625,COc1ccc(N2CC(C(=O)O)CC2=O)cc1,234.07718,[M-H]-,20.0,val,COc1ccc(N2CC(C(=O)O)CC2=O)cc1 +449626,COc1ccc(N2CC(C(=O)O)CC2=O)cc1,234.07718,[M-H]-,60.0,val,COc1ccc(N2CC(C(=O)O)CC2=O)cc1 +449627,COc1ccc(N2CC(C(=O)O)CC2=O)cc1,234.07718,[M-H]-,30.0,val,COc1ccc(N2CC(C(=O)O)CC2=O)cc1 +449628,COc1ccc(N2CC(C(=O)O)CC2=O)cc1,234.07718,[M-H]-,20.0,val,COc1ccc(N2CC(C(=O)O)CC2=O)cc1 +449629,O=C(O)C1CCCN1C(=O)c1ccccc1O,234.07718,[M-H]-,20.0,val,O=C(O)C1CCCN1C(=O)c1ccccc1O +449630,O=C(O)C1CCCN1C(=O)c1ccccc1O,234.07718,[M-H]-,20.0,val,O=C(O)C1CCCN1C(=O)c1ccccc1O +449631,O=C(O)C1CCCN1C(=O)c1ccccc1O,234.07718,[M-H]-,60.0,val,O=C(O)C1CCCN1C(=O)c1ccccc1O +449632,O=C(O)C1CCCN1C(=O)c1ccccc1O,234.07718,[M-H]-,30.0,val,O=C(O)C1CCCN1C(=O)c1ccccc1O +449633,O=C(O)C1CCCN1C(=O)c1ccccc1O,234.07718,[M-H]-,20.0,val,O=C(O)C1CCCN1C(=O)c1ccccc1O +449634,O=C(O)C1CCCN1C(=O)c1ccccc1O,234.07718,[M-H]-,60.0,val,O=C(O)C1CCCN1C(=O)c1ccccc1O +449635,O=C(O)C1CCCN1C(=O)c1ccccc1O,234.07718,[M-H]-,30.0,val,O=C(O)C1CCCN1C(=O)c1ccccc1O +449636,O=C(O)C1CCCN1C(=O)c1ccccc1O,234.07718,[M-H]-,20.0,val,O=C(O)C1CCCN1C(=O)c1ccccc1O +449637,COc1ccccc1N1CC(C(=O)O)CC1=O,234.07718,[M-H]-,20.0,val,COc1ccccc1N1CC(C(=O)O)CC1=O +449638,COc1ccccc1N1CC(C(=O)O)CC1=O,234.07718,[M-H]-,20.0,val,COc1ccccc1N1CC(C(=O)O)CC1=O +449639,COc1ccccc1N1CC(C(=O)O)CC1=O,234.07718,[M-H]-,60.0,val,COc1ccccc1N1CC(C(=O)O)CC1=O +449640,COc1ccccc1N1CC(C(=O)O)CC1=O,234.07718,[M-H]-,30.0,val,COc1ccccc1N1CC(C(=O)O)CC1=O +449641,COc1ccccc1N1CC(C(=O)O)CC1=O,234.07718,[M-H]-,20.0,val,COc1ccccc1N1CC(C(=O)O)CC1=O +449642,COc1ccccc1N1CC(C(=O)O)CC1=O,234.07718,[M-H]-,60.0,val,COc1ccccc1N1CC(C(=O)O)CC1=O +449643,COc1ccccc1N1CC(C(=O)O)CC1=O,234.07718,[M-H]-,30.0,val,COc1ccccc1N1CC(C(=O)O)CC1=O +449644,COc1ccccc1N1CC(C(=O)O)CC1=O,234.07718,[M-H]-,20.0,val,COc1ccccc1N1CC(C(=O)O)CC1=O +449645,O=C(O)c1cc(NC(=O)C2CCCO2)ccc1,234.07718,[M-H]-,20.0,val,O=C(O)c1cccc(NC(=O)C2CCCO2)c1 +449646,O=C(O)c1cc(NC(=O)C2CCCO2)ccc1,234.07718,[M-H]-,20.0,val,O=C(O)c1cccc(NC(=O)C2CCCO2)c1 +449647,O=C(O)c1cc(NC(=O)C2CCCO2)ccc1,234.07718,[M-H]-,60.0,val,O=C(O)c1cccc(NC(=O)C2CCCO2)c1 +449648,O=C(O)c1cc(NC(=O)C2CCCO2)ccc1,234.07718,[M-H]-,30.0,val,O=C(O)c1cccc(NC(=O)C2CCCO2)c1 +449649,O=C(O)c1cc(NC(=O)C2CCCO2)ccc1,234.07718,[M-H]-,20.0,val,O=C(O)c1cccc(NC(=O)C2CCCO2)c1 +449650,O=C(O)c1cc(NC(=O)C2CCCO2)ccc1,234.07718,[M-H]-,60.0,val,O=C(O)c1cccc(NC(=O)C2CCCO2)c1 +449651,O=C(O)c1cc(NC(=O)C2CCCO2)ccc1,234.07718,[M-H]-,30.0,val,O=C(O)c1cccc(NC(=O)C2CCCO2)c1 +449652,O=C(O)c1cc(NC(=O)C2CCCO2)ccc1,234.07718,[M-H]-,20.0,val,O=C(O)c1cccc(NC(=O)C2CCCO2)c1 +449653,CC(O)(CN1Cc2ccccc2C1=O)C(=O)O,234.07718,[M-H]-,20.0,val,CC(O)(CN1Cc2ccccc2C1=O)C(=O)O +449654,CC(O)(CN1Cc2ccccc2C1=O)C(=O)O,234.07718,[M-H]-,20.0,val,CC(O)(CN1Cc2ccccc2C1=O)C(=O)O +449655,CC(O)(CN1Cc2ccccc2C1=O)C(=O)O,234.07718,[M-H]-,60.0,val,CC(O)(CN1Cc2ccccc2C1=O)C(=O)O +449656,CC(O)(CN1Cc2ccccc2C1=O)C(=O)O,234.07718,[M-H]-,30.0,val,CC(O)(CN1Cc2ccccc2C1=O)C(=O)O +449657,CC(O)(CN1Cc2ccccc2C1=O)C(=O)O,234.07718,[M-H]-,20.0,val,CC(O)(CN1Cc2ccccc2C1=O)C(=O)O +449658,CC(O)(CN1Cc2ccccc2C1=O)C(=O)O,234.07718,[M-H]-,60.0,val,CC(O)(CN1Cc2ccccc2C1=O)C(=O)O +449659,CC(O)(CN1Cc2ccccc2C1=O)C(=O)O,234.07718,[M-H]-,30.0,val,CC(O)(CN1Cc2ccccc2C1=O)C(=O)O +449660,CC(O)(CN1Cc2ccccc2C1=O)C(=O)O,234.07718,[M-H]-,20.0,val,CC(O)(CN1Cc2ccccc2C1=O)C(=O)O +449661,CC(O)(CN1Cc2ccccc2C1=O)C(=O)O,236.09173,[M+H]+,20.0,val,CC(O)(CN1Cc2ccccc2C1=O)C(=O)O +449662,CC(O)(CN1Cc2ccccc2C1=O)C(=O)O,236.09173,[M+H]+,20.0,val,CC(O)(CN1Cc2ccccc2C1=O)C(=O)O +449663,CC(O)(CN1Cc2ccccc2C1=O)C(=O)O,236.09173,[M+H]+,60.0,val,CC(O)(CN1Cc2ccccc2C1=O)C(=O)O +449664,CC(O)(CN1Cc2ccccc2C1=O)C(=O)O,236.09173,[M+H]+,30.0,val,CC(O)(CN1Cc2ccccc2C1=O)C(=O)O +449665,CC(O)(CN1Cc2ccccc2C1=O)C(=O)O,236.09173,[M+H]+,20.0,val,CC(O)(CN1Cc2ccccc2C1=O)C(=O)O +449666,CC(O)(CN1Cc2ccccc2C1=O)C(=O)O,236.09173,[M+H]+,60.0,val,CC(O)(CN1Cc2ccccc2C1=O)C(=O)O +449667,CC(O)(CN1Cc2ccccc2C1=O)C(=O)O,236.09173,[M+H]+,30.0,val,CC(O)(CN1Cc2ccccc2C1=O)C(=O)O +449668,CC(O)(CN1Cc2ccccc2C1=O)C(=O)O,236.09173,[M+H]+,20.0,val,CC(O)(CN1Cc2ccccc2C1=O)C(=O)O +449669,CC(O)(CN1Cc2ccccc2C1=O)C(=O)O,258.07368,[M+Na]+,20.0,val,CC(O)(CN1Cc2ccccc2C1=O)C(=O)O +449670,CC(O)(CN1Cc2ccccc2C1=O)C(=O)O,258.07368,[M+Na]+,20.0,val,CC(O)(CN1Cc2ccccc2C1=O)C(=O)O +449671,CC(O)(CN1Cc2ccccc2C1=O)C(=O)O,258.07368,[M+Na]+,30.0,val,CC(O)(CN1Cc2ccccc2C1=O)C(=O)O +449672,CC(O)(CN1Cc2ccccc2C1=O)C(=O)O,258.07368,[M+Na]+,20.0,val,CC(O)(CN1Cc2ccccc2C1=O)C(=O)O +449673,COc1cccc(N2CC(C(=O)O)CC2=O)c1,200.07061,[M+H-2H2O]+,20.0,val,COc1cccc(N2CC(C(=O)O)CC2=O)c1 +449674,COc1cccc(N2CC(C(=O)O)CC2=O)c1,200.07061,[M+H-2H2O]+,20.0,val,COc1cccc(N2CC(C(=O)O)CC2=O)c1 +449675,COc1cccc(N2CC(C(=O)O)CC2=O)c1,200.07061,[M+H-2H2O]+,60.0,val,COc1cccc(N2CC(C(=O)O)CC2=O)c1 +449676,COc1cccc(N2CC(C(=O)O)CC2=O)c1,200.07061,[M+H-2H2O]+,20.0,val,COc1cccc(N2CC(C(=O)O)CC2=O)c1 +449677,COc1cccc(N2CC(C(=O)O)CC2=O)c1,200.07061,[M+H-2H2O]+,45.0,val,COc1cccc(N2CC(C(=O)O)CC2=O)c1 +449678,COc1ccc(N2CC(C(=O)O)CC2=O)cc1,236.09173,[M+H]+,20.0,val,COc1ccc(N2CC(C(=O)O)CC2=O)cc1 +449679,COc1ccc(N2CC(C(=O)O)CC2=O)cc1,236.09173,[M+H]+,20.0,val,COc1ccc(N2CC(C(=O)O)CC2=O)cc1 +449680,COc1ccc(N2CC(C(=O)O)CC2=O)cc1,236.09173,[M+H]+,60.0,val,COc1ccc(N2CC(C(=O)O)CC2=O)cc1 +449681,COc1ccc(N2CC(C(=O)O)CC2=O)cc1,236.09173,[M+H]+,30.0,val,COc1ccc(N2CC(C(=O)O)CC2=O)cc1 +449682,COc1ccc(N2CC(C(=O)O)CC2=O)cc1,236.09173,[M+H]+,20.0,val,COc1ccc(N2CC(C(=O)O)CC2=O)cc1 +449683,COc1ccc(N2CC(C(=O)O)CC2=O)cc1,236.09173,[M+H]+,60.0,val,COc1ccc(N2CC(C(=O)O)CC2=O)cc1 +449684,COc1ccc(N2CC(C(=O)O)CC2=O)cc1,236.09173,[M+H]+,30.0,val,COc1ccc(N2CC(C(=O)O)CC2=O)cc1 +449685,COc1ccc(N2CC(C(=O)O)CC2=O)cc1,236.09173,[M+H]+,20.0,val,COc1ccc(N2CC(C(=O)O)CC2=O)cc1 +449686,COc1cc(OC)c2cc(C(=O)O)n(C)c2c1,236.09173,[M+H]+,20.0,val,COc1cc(OC)c2cc(C(=O)O)n(C)c2c1 +449687,COc1cc(OC)c2cc(C(=O)O)n(C)c2c1,236.09173,[M+H]+,20.0,val,COc1cc(OC)c2cc(C(=O)O)n(C)c2c1 +449688,COc1cc(OC)c2cc(C(=O)O)n(C)c2c1,236.09173,[M+H]+,60.0,val,COc1cc(OC)c2cc(C(=O)O)n(C)c2c1 +449689,COc1cc(OC)c2cc(C(=O)O)n(C)c2c1,236.09173,[M+H]+,30.0,val,COc1cc(OC)c2cc(C(=O)O)n(C)c2c1 +449690,COc1cc(OC)c2cc(C(=O)O)n(C)c2c1,236.09173,[M+H]+,20.0,val,COc1cc(OC)c2cc(C(=O)O)n(C)c2c1 +449691,O=C(O)c1cc(NC(=O)C2CCCO2)ccc1,236.09173,[M+H]+,20.0,val,O=C(O)c1cccc(NC(=O)C2CCCO2)c1 +449692,O=C(O)c1cc(NC(=O)C2CCCO2)ccc1,236.09173,[M+H]+,20.0,val,O=C(O)c1cccc(NC(=O)C2CCCO2)c1 +449693,O=C(O)c1cc(NC(=O)C2CCCO2)ccc1,236.09173,[M+H]+,60.0,val,O=C(O)c1cccc(NC(=O)C2CCCO2)c1 +449694,O=C(O)c1cc(NC(=O)C2CCCO2)ccc1,236.09173,[M+H]+,15.0,val,O=C(O)c1cccc(NC(=O)C2CCCO2)c1 +449695,O=C(O)c1cc(NC(=O)C2CCCO2)ccc1,236.09173,[M+H]+,20.0,val,O=C(O)c1cccc(NC(=O)C2CCCO2)c1 +449696,O=C(O)c1cc(NC(=O)C2CCCO2)ccc1,236.09173,[M+H]+,60.0,val,O=C(O)c1cccc(NC(=O)C2CCCO2)c1 +449697,O=C(O)c1cc(NC(=O)C2CCCO2)ccc1,236.09173,[M+H]+,15.0,val,O=C(O)c1cccc(NC(=O)C2CCCO2)c1 +449698,O=C(O)c1cc(NC(=O)C2CCCO2)ccc1,236.09173,[M+H]+,20.0,val,O=C(O)c1cccc(NC(=O)C2CCCO2)c1 +449699,O=C(O)c1cc(NC(=O)C2CCCO2)ccc1,253.11828,[M+NH4]+,20.0,val,O=C(O)c1cccc(NC(=O)C2CCCO2)c1 +449700,O=C(O)c1cc(NC(=O)C2CCCO2)ccc1,253.11828,[M+NH4]+,20.0,val,O=C(O)c1cccc(NC(=O)C2CCCO2)c1 +449701,O=C(O)c1cc(NC(=O)C2CCCO2)ccc1,253.11828,[M+NH4]+,60.0,val,O=C(O)c1cccc(NC(=O)C2CCCO2)c1 +449702,O=C(O)c1cc(NC(=O)C2CCCO2)ccc1,253.11828,[M+NH4]+,15.0,val,O=C(O)c1cccc(NC(=O)C2CCCO2)c1 +449703,O=C(O)c1cc(NC(=O)C2CCCO2)ccc1,253.11828,[M+NH4]+,20.0,val,O=C(O)c1cccc(NC(=O)C2CCCO2)c1 +449704,O=C(O)c1cc(NC(=O)C2CCCO2)ccc1,258.07368,[M+Na]+,20.0,val,O=C(O)c1cccc(NC(=O)C2CCCO2)c1 +449705,O=C(O)c1cc(NC(=O)C2CCCO2)ccc1,258.07368,[M+Na]+,20.0,val,O=C(O)c1cccc(NC(=O)C2CCCO2)c1 +449706,COc1ccccc1N1CC(C(=O)O)CC1=O,236.09173,[M+H]+,20.0,val,COc1ccccc1N1CC(C(=O)O)CC1=O +449707,COc1ccccc1N1CC(C(=O)O)CC1=O,236.09173,[M+H]+,20.0,val,COc1ccccc1N1CC(C(=O)O)CC1=O +449708,COc1ccccc1N1CC(C(=O)O)CC1=O,236.09173,[M+H]+,60.0,val,COc1ccccc1N1CC(C(=O)O)CC1=O +449709,COc1ccccc1N1CC(C(=O)O)CC1=O,236.09173,[M+H]+,30.0,val,COc1ccccc1N1CC(C(=O)O)CC1=O +449710,COc1ccccc1N1CC(C(=O)O)CC1=O,236.09173,[M+H]+,20.0,val,COc1ccccc1N1CC(C(=O)O)CC1=O +449711,COc1ccccc1N1CC(C(=O)O)CC1=O,236.09173,[M+H]+,60.0,val,COc1ccccc1N1CC(C(=O)O)CC1=O +449712,COc1ccccc1N1CC(C(=O)O)CC1=O,236.09173,[M+H]+,30.0,val,COc1ccccc1N1CC(C(=O)O)CC1=O +449713,COc1ccccc1N1CC(C(=O)O)CC1=O,236.09173,[M+H]+,20.0,val,COc1ccccc1N1CC(C(=O)O)CC1=O +449714,COC(=O)CC1CC(c2ccc(O)cc2)=NO1,218.08117,[M+H-H2O]+,20.0,val,COC(=O)CC1CC(c2ccc(O)cc2)=NO1 +449715,COC(=O)CC1CC(c2ccc(O)cc2)=NO1,218.08117,[M+H-H2O]+,20.0,val,COC(=O)CC1CC(c2ccc(O)cc2)=NO1 +449716,COC(=O)CC1CC(c2ccc(O)cc2)=NO1,218.08117,[M+H-H2O]+,60.0,val,COC(=O)CC1CC(c2ccc(O)cc2)=NO1 +449717,COC(=O)CC1CC(c2ccc(O)cc2)=NO1,218.08117,[M+H-H2O]+,30.0,val,COC(=O)CC1CC(c2ccc(O)cc2)=NO1 +449718,COC(=O)CC1CC(c2ccc(O)cc2)=NO1,218.08117,[M+H-H2O]+,20.0,val,COC(=O)CC1CC(c2ccc(O)cc2)=NO1 +449719,COC(=O)CC1CC(c2ccc(O)cc2)=NO1,236.09173,[M+H]+,20.0,val,COC(=O)CC1CC(c2ccc(O)cc2)=NO1 +449720,COC(=O)CC1CC(c2ccc(O)cc2)=NO1,236.09173,[M+H]+,20.0,val,COC(=O)CC1CC(c2ccc(O)cc2)=NO1 +449721,COC(=O)CC1CC(c2ccc(O)cc2)=NO1,236.09173,[M+H]+,60.0,val,COC(=O)CC1CC(c2ccc(O)cc2)=NO1 +449722,COC(=O)CC1CC(c2ccc(O)cc2)=NO1,236.09173,[M+H]+,15.0,val,COC(=O)CC1CC(c2ccc(O)cc2)=NO1 +449723,COC(=O)CC1CC(c2ccc(O)cc2)=NO1,236.09173,[M+H]+,20.0,val,COC(=O)CC1CC(c2ccc(O)cc2)=NO1 +449724,CCS(=O)(=O)N1CCN=C1SCc1c(F)cccc1Cl,337.0242,[M+H]+,20.0,val,CCS(=O)(=O)N1CCN=C1SCc1c(F)cccc1Cl +449725,CCS(=O)(=O)N1CCN=C1SCc1c(F)cccc1Cl,337.0242,[M+H]+,20.0,val,CCS(=O)(=O)N1CCN=C1SCc1c(F)cccc1Cl +449726,CCS(=O)(=O)N1CCN=C1SCc1c(F)cccc1Cl,337.0242,[M+H]+,60.0,val,CCS(=O)(=O)N1CCN=C1SCc1c(F)cccc1Cl +449727,CCS(=O)(=O)N1CCN=C1SCc1c(F)cccc1Cl,337.0242,[M+H]+,30.0,val,CCS(=O)(=O)N1CCN=C1SCc1c(F)cccc1Cl +449728,CCS(=O)(=O)N1CCN=C1SCc1c(F)cccc1Cl,337.0242,[M+H]+,20.0,val,CCS(=O)(=O)N1CCN=C1SCc1c(F)cccc1Cl +449729,CS(=O)(=O)CCC(N)c1nc(-c2ccc(Cl)cc2)no1,316.05172,[M+H]+,20.0,val,CS(=O)(=O)CCC(N)c1nc(-c2ccc(Cl)cc2)no1 +449730,CS(=O)(=O)CCC(N)c1nc(-c2ccc(Cl)cc2)no1,316.05172,[M+H]+,20.0,val,CS(=O)(=O)CCC(N)c1nc(-c2ccc(Cl)cc2)no1 +449731,CS(=O)(=O)CCC(N)c1nc(-c2ccc(Cl)cc2)no1,316.05172,[M+H]+,60.0,val,CS(=O)(=O)CCC(N)c1nc(-c2ccc(Cl)cc2)no1 +449732,CS(=O)(=O)CCC(N)c1nc(-c2ccc(Cl)cc2)no1,316.05172,[M+H]+,15.0,val,CS(=O)(=O)CCC(N)c1nc(-c2ccc(Cl)cc2)no1 +449733,CS(=O)(=O)CCC(N)c1nc(-c2ccc(Cl)cc2)no1,316.05172,[M+H]+,20.0,val,CS(=O)(=O)CCC(N)c1nc(-c2ccc(Cl)cc2)no1 +449734,CS(=O)(=O)CCC(N)c1nc(-c2ccc(Cl)cc2)no1,316.05172,[M+H]+,15.0,val,CS(=O)(=O)CCC(N)c1nc(-c2ccc(Cl)cc2)no1 +449735,CS(=O)(=O)CCC(N)c1nc(-c2ccc(Cl)cc2)no1,316.05172,[M+H]+,20.0,val,CS(=O)(=O)CCC(N)c1nc(-c2ccc(Cl)cc2)no1 +449736,CS(=O)(=O)CCC(N)c1nc(-c2ccc(Cl)cc2)no1,316.05172,[M+H]+,60.0,val,CS(=O)(=O)CCC(N)c1nc(-c2ccc(Cl)cc2)no1 +449737,Cc1c(Cl)cc(C(=O)NCC(C)(O)C(=O)O)cc1,270.05386,[M-H]-,20.0,val,Cc1ccc(C(=O)NCC(C)(O)C(=O)O)cc1Cl +449738,Cc1c(Cl)cc(C(=O)NCC(C)(O)C(=O)O)cc1,270.05386,[M-H]-,20.0,val,Cc1ccc(C(=O)NCC(C)(O)C(=O)O)cc1Cl +449739,Cc1c(Cl)cc(C(=O)NCC(C)(O)C(=O)O)cc1,270.05386,[M-H]-,60.0,val,Cc1ccc(C(=O)NCC(C)(O)C(=O)O)cc1Cl +449740,Cc1c(Cl)cc(C(=O)NCC(C)(O)C(=O)O)cc1,270.05386,[M-H]-,30.0,val,Cc1ccc(C(=O)NCC(C)(O)C(=O)O)cc1Cl +449741,Cc1c(Cl)cc(C(=O)NCC(C)(O)C(=O)O)cc1,270.05386,[M-H]-,20.0,val,Cc1ccc(C(=O)NCC(C)(O)C(=O)O)cc1Cl +449742,Cc1c(Cl)cc(C(=O)NCC(C)(O)C(=O)O)cc1,270.05386,[M-H]-,60.0,val,Cc1ccc(C(=O)NCC(C)(O)C(=O)O)cc1Cl +449743,Cc1c(Cl)cc(C(=O)NCC(C)(O)C(=O)O)cc1,270.05386,[M-H]-,30.0,val,Cc1ccc(C(=O)NCC(C)(O)C(=O)O)cc1Cl +449744,Cc1c(Cl)cc(C(=O)NCC(C)(O)C(=O)O)cc1,270.05386,[M-H]-,20.0,val,Cc1ccc(C(=O)NCC(C)(O)C(=O)O)cc1Cl +449745,Cc1c(Cl)cc(C(=O)NCC(C)(O)C(=O)O)cc1,272.06841,[M+H]+,20.0,val,Cc1ccc(C(=O)NCC(C)(O)C(=O)O)cc1Cl +449746,Cc1c(Cl)cc(C(=O)NCC(C)(O)C(=O)O)cc1,272.06841,[M+H]+,20.0,val,Cc1ccc(C(=O)NCC(C)(O)C(=O)O)cc1Cl +449747,Cc1c(Cl)cc(C(=O)NCC(C)(O)C(=O)O)cc1,272.06841,[M+H]+,60.0,val,Cc1ccc(C(=O)NCC(C)(O)C(=O)O)cc1Cl +449748,Cc1c(Cl)cc(C(=O)NCC(C)(O)C(=O)O)cc1,272.06841,[M+H]+,30.0,val,Cc1ccc(C(=O)NCC(C)(O)C(=O)O)cc1Cl +449749,Cc1c(Cl)cc(C(=O)NCC(C)(O)C(=O)O)cc1,272.06841,[M+H]+,20.0,val,Cc1ccc(C(=O)NCC(C)(O)C(=O)O)cc1Cl +449750,Nc1ncc2CN(C(=O)[C@H]3C[C@@H]3C(F)F)CCc2n1,269.12084,[M+H]+,20.0,val,Nc1ncc2c(n1)CCN(C(=O)[C@H]1C[C@@H]1C(F)F)C2 +449751,Nc1ncc2CN(C(=O)[C@H]3C[C@@H]3C(F)F)CCc2n1,269.12084,[M+H]+,20.0,val,Nc1ncc2c(n1)CCN(C(=O)[C@H]1C[C@@H]1C(F)F)C2 +449752,Nc1ncc2CN(C(=O)[C@H]3C[C@@H]3C(F)F)CCc2n1,269.12084,[M+H]+,60.0,val,Nc1ncc2c(n1)CCN(C(=O)[C@H]1C[C@@H]1C(F)F)C2 +449753,Nc1ncc2CN(C(=O)[C@H]3C[C@@H]3C(F)F)CCc2n1,269.12084,[M+H]+,20.0,val,Nc1ncc2c(n1)CCN(C(=O)[C@H]1C[C@@H]1C(F)F)C2 +449754,Nc1ncc2CN(C(=O)[C@H]3C[C@@H]3C(F)F)CCc2n1,269.12084,[M+H]+,45.0,val,Nc1ncc2c(n1)CCN(C(=O)[C@H]1C[C@@H]1C(F)F)C2 +449755,Cc1nsc(N2CCN(c3nc(C(F)F)cc(=O)[nH]3)CC2)n1,327.08451,[M-H]-,20.0,val,Cc1nsc(N2CCN(c3nc(C(F)F)cc(=O)[nH]3)CC2)n1 +449756,Cc1nsc(N2CCN(c3nc(C(F)F)cc(=O)[nH]3)CC2)n1,327.08451,[M-H]-,20.0,val,Cc1nsc(N2CCN(c3nc(C(F)F)cc(=O)[nH]3)CC2)n1 +449757,Cc1nsc(N2CCN(c3nc(C(F)F)cc(=O)[nH]3)CC2)n1,327.08451,[M-H]-,60.0,val,Cc1nsc(N2CCN(c3nc(C(F)F)cc(=O)[nH]3)CC2)n1 +449758,Cc1nsc(N2CCN(c3nc(C(F)F)cc(=O)[nH]3)CC2)n1,327.08451,[M-H]-,30.0,val,Cc1nsc(N2CCN(c3nc(C(F)F)cc(=O)[nH]3)CC2)n1 +449759,Cc1nsc(N2CCN(c3nc(C(F)F)cc(=O)[nH]3)CC2)n1,327.08451,[M-H]-,20.0,val,Cc1nsc(N2CCN(c3nc(C(F)F)cc(=O)[nH]3)CC2)n1 +449760,Cc1nsc(N2CCN(c3nc(C(F)F)cc(=O)[nH]3)CC2)n1,327.08451,[M-H]-,45.0,val,Cc1nsc(N2CCN(c3nc(C(F)F)cc(=O)[nH]3)CC2)n1 +449761,Cc1nsc(N2CCN(c3nc(C(F)F)cc(=O)[nH]3)CC2)n1,327.08451,[M-H]-,20.0,val,Cc1nsc(N2CCN(c3nc(C(F)F)cc(=O)[nH]3)CC2)n1 +449762,Cc1nsc(N2CCN(c3nc(C(F)F)cc(=O)[nH]3)CC2)n1,327.08451,[M-H]-,60.0,val,Cc1nsc(N2CCN(c3nc(C(F)F)cc(=O)[nH]3)CC2)n1 +449763,Cc1nsc(N2CCN(c3nc(C(F)F)cc(=O)[nH]3)CC2)n1,329.09906,[M+H]+,20.0,val,Cc1nsc(N2CCN(c3nc(C(F)F)cc(=O)[nH]3)CC2)n1 +449764,Cc1nsc(N2CCN(c3nc(C(F)F)cc(=O)[nH]3)CC2)n1,329.09906,[M+H]+,20.0,val,Cc1nsc(N2CCN(c3nc(C(F)F)cc(=O)[nH]3)CC2)n1 +449765,Cc1nsc(N2CCN(c3nc(C(F)F)cc(=O)[nH]3)CC2)n1,329.09906,[M+H]+,45.0,val,Cc1nsc(N2CCN(c3nc(C(F)F)cc(=O)[nH]3)CC2)n1 +449766,Cc1nsc(N2CCN(c3nc(C(F)F)cc(=O)[nH]3)CC2)n1,329.09906,[M+H]+,60.0,val,Cc1nsc(N2CCN(c3nc(C(F)F)cc(=O)[nH]3)CC2)n1 +449767,Cc1nsc(N2CCN(c3nc(C(F)F)cc(=O)[nH]3)CC2)n1,329.09906,[M+H]+,20.0,val,Cc1nsc(N2CCN(c3nc(C(F)F)cc(=O)[nH]3)CC2)n1 +449768,Cc1nsc(N2CCN(c3nc(C(F)F)cc(=O)[nH]3)CC2)n1,329.09906,[M+H]+,45.0,val,Cc1nsc(N2CCN(c3nc(C(F)F)cc(=O)[nH]3)CC2)n1 +449769,Cc1nsc(N2CCN(c3nc(C(F)F)cc(=O)[nH]3)CC2)n1,329.09906,[M+H]+,60.0,val,Cc1nsc(N2CCN(c3nc(C(F)F)cc(=O)[nH]3)CC2)n1 +449770,Cc1nsc(N2CCN(c3nc(C(F)F)cc(=O)[nH]3)CC2)n1,329.09906,[M+H]+,20.0,val,Cc1nsc(N2CCN(c3nc(C(F)F)cc(=O)[nH]3)CC2)n1 +449771,O=S(=O)(NCC1(O)CCOC1)c1ccc(C(F)(F)F)cc1,324.05229,[M-H]-,20.0,val,O=S(=O)(NCC1(O)CCOC1)c1ccc(C(F)(F)F)cc1 +449772,O=S(=O)(NCC1(O)CCOC1)c1ccc(C(F)(F)F)cc1,324.05229,[M-H]-,20.0,val,O=S(=O)(NCC1(O)CCOC1)c1ccc(C(F)(F)F)cc1 +449773,O=S(=O)(NCC1(O)CCOC1)c1ccc(C(F)(F)F)cc1,324.05229,[M-H]-,45.0,val,O=S(=O)(NCC1(O)CCOC1)c1ccc(C(F)(F)F)cc1 +449774,O=S(=O)(NCC1(O)CCOC1)c1ccc(C(F)(F)F)cc1,324.05229,[M-H]-,60.0,val,O=S(=O)(NCC1(O)CCOC1)c1ccc(C(F)(F)F)cc1 +449775,O=S(=O)(NCC1(O)CCOC1)c1ccc(C(F)(F)F)cc1,324.05229,[M-H]-,20.0,val,O=S(=O)(NCC1(O)CCOC1)c1ccc(C(F)(F)F)cc1 +449776,O=S(=O)(NCC1(O)CCOC1)c1ccc(C(F)(F)F)cc1,324.05229,[M-H]-,45.0,val,O=S(=O)(NCC1(O)CCOC1)c1ccc(C(F)(F)F)cc1 +449777,O=S(=O)(NCC1(O)CCOC1)c1ccc(C(F)(F)F)cc1,324.05229,[M-H]-,60.0,val,O=S(=O)(NCC1(O)CCOC1)c1ccc(C(F)(F)F)cc1 +449778,O=S(=O)(NCC1(O)CCOC1)c1ccc(C(F)(F)F)cc1,324.05229,[M-H]-,20.0,val,O=S(=O)(NCC1(O)CCOC1)c1ccc(C(F)(F)F)cc1 +449779,O=S(=O)(NCC1(O)CCOC1)c1ccc(C(F)(F)F)cc1,360.02897,[M+Cl]-,20.0,val,O=S(=O)(NCC1(O)CCOC1)c1ccc(C(F)(F)F)cc1 +449780,O=S(=O)(NCC1(O)CCOC1)c1ccc(C(F)(F)F)cc1,360.02897,[M+Cl]-,20.0,val,O=S(=O)(NCC1(O)CCOC1)c1ccc(C(F)(F)F)cc1 +449781,O=S(=O)(NCC1(O)CCOC1)c1ccc(C(F)(F)F)cc1,360.02897,[M+Cl]-,60.0,val,O=S(=O)(NCC1(O)CCOC1)c1ccc(C(F)(F)F)cc1 +449782,O=S(=O)(NCC1(O)CCOC1)c1ccc(C(F)(F)F)cc1,360.02897,[M+Cl]-,15.0,val,O=S(=O)(NCC1(O)CCOC1)c1ccc(C(F)(F)F)cc1 +449783,O=S(=O)(NCC1(O)CCOC1)c1ccc(C(F)(F)F)cc1,360.02897,[M+Cl]-,20.0,val,O=S(=O)(NCC1(O)CCOC1)c1ccc(C(F)(F)F)cc1 +449784,Cc1cc(F)cc(S(=O)(=O)N2CCOCC2C(=O)O)c1,302.0504,[M-H]-,20.0,val,Cc1cc(F)cc(S(=O)(=O)N2CCOCC2C(=O)O)c1 +449785,Cc1cc(F)cc(S(=O)(=O)N2CCOCC2C(=O)O)c1,302.0504,[M-H]-,20.0,val,Cc1cc(F)cc(S(=O)(=O)N2CCOCC2C(=O)O)c1 +449786,Cc1cc(F)cc(S(=O)(=O)N2CCOCC2C(=O)O)c1,302.0504,[M-H]-,60.0,val,Cc1cc(F)cc(S(=O)(=O)N2CCOCC2C(=O)O)c1 +449787,Cc1cc(F)cc(S(=O)(=O)N2CCOCC2C(=O)O)c1,302.0504,[M-H]-,30.0,val,Cc1cc(F)cc(S(=O)(=O)N2CCOCC2C(=O)O)c1 +449788,Cc1cc(F)cc(S(=O)(=O)N2CCOCC2C(=O)O)c1,302.0504,[M-H]-,20.0,val,Cc1cc(F)cc(S(=O)(=O)N2CCOCC2C(=O)O)c1 +449789,Cc1cc(F)cc(S(=O)(=O)N2CCOCC2C(=O)O)c1,302.0504,[M-H]-,60.0,val,Cc1cc(F)cc(S(=O)(=O)N2CCOCC2C(=O)O)c1 +449790,Cc1cc(F)cc(S(=O)(=O)N2CCOCC2C(=O)O)c1,302.0504,[M-H]-,30.0,val,Cc1cc(F)cc(S(=O)(=O)N2CCOCC2C(=O)O)c1 +449791,Cc1cc(F)cc(S(=O)(=O)N2CCOCC2C(=O)O)c1,302.0504,[M-H]-,20.0,val,Cc1cc(F)cc(S(=O)(=O)N2CCOCC2C(=O)O)c1 +449792,Cc1c(F)c(S(=O)(=O)N2CCOC(C(=O)O)C2)ccc1,302.0504,[M-H]-,20.0,val,Cc1cccc(S(=O)(=O)N2CCOC(C(=O)O)C2)c1F +449793,Cc1c(F)c(S(=O)(=O)N2CCOC(C(=O)O)C2)ccc1,302.0504,[M-H]-,20.0,val,Cc1cccc(S(=O)(=O)N2CCOC(C(=O)O)C2)c1F +449794,Cc1c(F)c(S(=O)(=O)N2CCOC(C(=O)O)C2)ccc1,302.0504,[M-H]-,60.0,val,Cc1cccc(S(=O)(=O)N2CCOC(C(=O)O)C2)c1F +449795,Cc1c(F)c(S(=O)(=O)N2CCOC(C(=O)O)C2)ccc1,302.0504,[M-H]-,30.0,val,Cc1cccc(S(=O)(=O)N2CCOC(C(=O)O)C2)c1F +449796,Cc1c(F)c(S(=O)(=O)N2CCOC(C(=O)O)C2)ccc1,302.0504,[M-H]-,20.0,val,Cc1cccc(S(=O)(=O)N2CCOC(C(=O)O)C2)c1F +449797,Cc1c(F)c(S(=O)(=O)N2CCOC(C(=O)O)C2)ccc1,302.0504,[M-H]-,60.0,val,Cc1cccc(S(=O)(=O)N2CCOC(C(=O)O)C2)c1F +449798,Cc1c(F)c(S(=O)(=O)N2CCOC(C(=O)O)C2)ccc1,302.0504,[M-H]-,30.0,val,Cc1cccc(S(=O)(=O)N2CCOC(C(=O)O)C2)c1F +449799,Cc1c(F)c(S(=O)(=O)N2CCOC(C(=O)O)C2)ccc1,302.0504,[M-H]-,20.0,val,Cc1cccc(S(=O)(=O)N2CCOC(C(=O)O)C2)c1F +449800,Cc1c(F)c(S(=O)(=O)N2CCOC(C(=O)O)C2)ccc1,348.05587,[M+FA]-,20.0,val,Cc1cccc(S(=O)(=O)N2CCOC(C(=O)O)C2)c1F +449801,Cc1c(F)c(S(=O)(=O)N2CCOC(C(=O)O)C2)ccc1,348.05587,[M+FA]-,20.0,val,Cc1cccc(S(=O)(=O)N2CCOC(C(=O)O)C2)c1F +449802,Cc1c(F)c(S(=O)(=O)N2CCOC(C(=O)O)C2)ccc1,348.05587,[M+FA]-,60.0,val,Cc1cccc(S(=O)(=O)N2CCOC(C(=O)O)C2)c1F +449803,Cc1c(F)c(S(=O)(=O)N2CCOC(C(=O)O)C2)ccc1,348.05587,[M+FA]-,15.0,val,Cc1cccc(S(=O)(=O)N2CCOC(C(=O)O)C2)c1F +449804,Cc1c(F)c(S(=O)(=O)N2CCOC(C(=O)O)C2)ccc1,348.05587,[M+FA]-,20.0,val,Cc1cccc(S(=O)(=O)N2CCOC(C(=O)O)C2)c1F +449805,CC(C)(Cc1nc2ccccc2[nH]1)C(=O)O,217.09825,[M-H]-,20.0,val,CC(C)(Cc1nc2ccccc2[nH]1)C(=O)O +449806,CC(C)(Cc1nc2ccccc2[nH]1)C(=O)O,217.09825,[M-H]-,20.0,val,CC(C)(Cc1nc2ccccc2[nH]1)C(=O)O +449807,CC(C)(Cc1nc2ccccc2[nH]1)C(=O)O,217.09825,[M-H]-,60.0,val,CC(C)(Cc1nc2ccccc2[nH]1)C(=O)O +449808,CC(C)(Cc1nc2ccccc2[nH]1)C(=O)O,217.09825,[M-H]-,20.0,val,CC(C)(Cc1nc2ccccc2[nH]1)C(=O)O +449809,CC(C)(Cc1nc2ccccc2[nH]1)C(=O)O,217.09825,[M-H]-,45.0,val,CC(C)(Cc1nc2ccccc2[nH]1)C(=O)O +449810,CC(C)(Cc1nc2ccccc2[nH]1)C(=O)O,217.09825,[M-H]-,60.0,val,CC(C)(Cc1nc2ccccc2[nH]1)C(=O)O +449811,CC(C)(Cc1nc2ccccc2[nH]1)C(=O)O,217.09825,[M-H]-,20.0,val,CC(C)(Cc1nc2ccccc2[nH]1)C(=O)O +449812,CC(C)(Cc1nc2ccccc2[nH]1)C(=O)O,217.09825,[M-H]-,45.0,val,CC(C)(Cc1nc2ccccc2[nH]1)C(=O)O +449813,CC(C)C(C(=O)O)n1cnc2ccccc21,217.09825,[M-H]-,20.0,val,CC(C)C(C(=O)O)n1cnc2ccccc21 +449814,CC(C)C(C(=O)O)n1cnc2ccccc21,217.09825,[M-H]-,20.0,val,CC(C)C(C(=O)O)n1cnc2ccccc21 +449815,CC(C)C(C(=O)O)n1cnc2ccccc21,217.09825,[M-H]-,60.0,val,CC(C)C(C(=O)O)n1cnc2ccccc21 +449816,CC(C)C(C(=O)O)n1cnc2ccccc21,217.09825,[M-H]-,30.0,val,CC(C)C(C(=O)O)n1cnc2ccccc21 +449817,CC(C)C(C(=O)O)n1cnc2ccccc21,217.09825,[M-H]-,20.0,val,CC(C)C(C(=O)O)n1cnc2ccccc21 +449818,CC(C)C(C(=O)O)n1cnc2ccccc21,217.09825,[M-H]-,60.0,val,CC(C)C(C(=O)O)n1cnc2ccccc21 +449819,CC(C)C(C(=O)O)n1cnc2ccccc21,217.09825,[M-H]-,30.0,val,CC(C)C(C(=O)O)n1cnc2ccccc21 +449820,CC(C)C(C(=O)O)n1cnc2ccccc21,217.09825,[M-H]-,20.0,val,CC(C)C(C(=O)O)n1cnc2ccccc21 +449821,CC(C)C(C(=O)O)n1cnc2ccccc21,219.1128,[M+H]+,20.0,val,CC(C)C(C(=O)O)n1cnc2ccccc21 +449822,CC(C)C(C(=O)O)n1cnc2ccccc21,219.1128,[M+H]+,20.0,val,CC(C)C(C(=O)O)n1cnc2ccccc21 +449823,CC(C)C(C(=O)O)n1cnc2ccccc21,219.1128,[M+H]+,60.0,val,CC(C)C(C(=O)O)n1cnc2ccccc21 +449824,CC(C)C(C(=O)O)n1cnc2ccccc21,219.1128,[M+H]+,20.0,val,CC(C)C(C(=O)O)n1cnc2ccccc21 +449825,CC(C)C(C(=O)O)n1cnc2ccccc21,219.1128,[M+H]+,45.0,val,CC(C)C(C(=O)O)n1cnc2ccccc21 +449826,CC(C)C(C(=O)O)n1cnc2ccccc21,219.1128,[M+H]+,60.0,val,CC(C)C(C(=O)O)n1cnc2ccccc21 +449827,CC(C)C(C(=O)O)n1cnc2ccccc21,219.1128,[M+H]+,20.0,val,CC(C)C(C(=O)O)n1cnc2ccccc21 +449828,CC(C)C(C(=O)O)n1cnc2ccccc21,219.1128,[M+H]+,45.0,val,CC(C)C(C(=O)O)n1cnc2ccccc21 +449829,CN(C)Cc1c[nH]c2c1cc(C(=O)O)cc2,219.1128,[M+H]+,20.0,val,CN(C)Cc1c[nH]c2ccc(C(=O)O)cc12 +449830,CN(C)Cc1c[nH]c2c1cc(C(=O)O)cc2,219.1128,[M+H]+,20.0,val,CN(C)Cc1c[nH]c2ccc(C(=O)O)cc12 +449831,CN(C)Cc1c[nH]c2c1cc(C(=O)O)cc2,219.1128,[M+H]+,60.0,val,CN(C)Cc1c[nH]c2ccc(C(=O)O)cc12 +449832,CN(C)Cc1c[nH]c2c1cc(C(=O)O)cc2,219.1128,[M+H]+,15.0,val,CN(C)Cc1c[nH]c2ccc(C(=O)O)cc12 +449833,CN(C)Cc1c[nH]c2c1cc(C(=O)O)cc2,219.1128,[M+H]+,20.0,val,CN(C)Cc1c[nH]c2ccc(C(=O)O)cc12 +449834,CN(C)Cc1c[nH]c2c1cc(C(=O)O)cc2,219.1128,[M+H]+,60.0,val,CN(C)Cc1c[nH]c2ccc(C(=O)O)cc12 +449835,CN(C)Cc1c[nH]c2c1cc(C(=O)O)cc2,219.1128,[M+H]+,15.0,val,CN(C)Cc1c[nH]c2ccc(C(=O)O)cc12 +449836,CN(C)Cc1c[nH]c2c1cc(C(=O)O)cc2,219.1128,[M+H]+,20.0,val,CN(C)Cc1c[nH]c2ccc(C(=O)O)cc12 +449837,CN(C)Cc1c[nH]c2c1ccc(C(=O)O)c2,219.1128,[M+H]+,20.0,val,CN(C)Cc1c[nH]c2cc(C(=O)O)ccc12 +449838,CN(C)Cc1c[nH]c2c1ccc(C(=O)O)c2,219.1128,[M+H]+,20.0,val,CN(C)Cc1c[nH]c2cc(C(=O)O)ccc12 +449839,CN(C)Cc1c[nH]c2c1ccc(C(=O)O)c2,219.1128,[M+H]+,60.0,val,CN(C)Cc1c[nH]c2cc(C(=O)O)ccc12 +449840,CN(C)Cc1c[nH]c2c1ccc(C(=O)O)c2,219.1128,[M+H]+,15.0,val,CN(C)Cc1c[nH]c2cc(C(=O)O)ccc12 +449841,CN(C)Cc1c[nH]c2c1ccc(C(=O)O)c2,219.1128,[M+H]+,20.0,val,CN(C)Cc1c[nH]c2cc(C(=O)O)ccc12 +449842,CC(C)(Cc1nc2ccccc2[nH]1)C(=O)O,201.10224,[M+H-H2O]+,20.0,val,CC(C)(Cc1nc2ccccc2[nH]1)C(=O)O +449843,CC(C)(Cc1nc2ccccc2[nH]1)C(=O)O,201.10224,[M+H-H2O]+,20.0,val,CC(C)(Cc1nc2ccccc2[nH]1)C(=O)O +449844,CC(C)(Cc1nc2ccccc2[nH]1)C(=O)O,201.10224,[M+H-H2O]+,60.0,val,CC(C)(Cc1nc2ccccc2[nH]1)C(=O)O +449845,CC(C)(Cc1nc2ccccc2[nH]1)C(=O)O,201.10224,[M+H-H2O]+,20.0,val,CC(C)(Cc1nc2ccccc2[nH]1)C(=O)O +449846,CC(C)(Cc1nc2ccccc2[nH]1)C(=O)O,201.10224,[M+H-H2O]+,45.0,val,CC(C)(Cc1nc2ccccc2[nH]1)C(=O)O +449847,CC(C)(Cc1nc2ccccc2[nH]1)C(=O)O,219.1128,[M+H]+,20.0,val,CC(C)(Cc1nc2ccccc2[nH]1)C(=O)O +449848,CC(C)(Cc1nc2ccccc2[nH]1)C(=O)O,219.1128,[M+H]+,20.0,val,CC(C)(Cc1nc2ccccc2[nH]1)C(=O)O +449849,CC(C)(Cc1nc2ccccc2[nH]1)C(=O)O,219.1128,[M+H]+,60.0,val,CC(C)(Cc1nc2ccccc2[nH]1)C(=O)O +449850,CC(C)(Cc1nc2ccccc2[nH]1)C(=O)O,219.1128,[M+H]+,30.0,val,CC(C)(Cc1nc2ccccc2[nH]1)C(=O)O +449851,CC(C)(Cc1nc2ccccc2[nH]1)C(=O)O,219.1128,[M+H]+,20.0,val,CC(C)(Cc1nc2ccccc2[nH]1)C(=O)O +449852,CC(C)(Cc1nc2ccccc2[nH]1)C(=O)O,219.1128,[M+H]+,60.0,val,CC(C)(Cc1nc2ccccc2[nH]1)C(=O)O +449853,CC(C)(Cc1nc2ccccc2[nH]1)C(=O)O,219.1128,[M+H]+,30.0,val,CC(C)(Cc1nc2ccccc2[nH]1)C(=O)O +449854,CC(C)(Cc1nc2ccccc2[nH]1)C(=O)O,219.1128,[M+H]+,20.0,val,CC(C)(Cc1nc2ccccc2[nH]1)C(=O)O +449855,CN[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,219.1128,[M+H]+,20.0,val,CN[C@@H](Cc1c[nH]c2ccccc12)C(=O)O +449856,CN[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,219.1128,[M+H]+,20.0,val,CN[C@@H](Cc1c[nH]c2ccccc12)C(=O)O +449857,CN[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,219.1128,[M+H]+,60.0,val,CN[C@@H](Cc1c[nH]c2ccccc12)C(=O)O +449858,CN[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,219.1128,[M+H]+,30.0,val,CN[C@@H](Cc1c[nH]c2ccccc12)C(=O)O +449859,CN[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,219.1128,[M+H]+,20.0,val,CN[C@@H](Cc1c[nH]c2ccccc12)C(=O)O +449860,CC(=O)NCCc1c[nH]c2c1cc(O)cc2,219.1128,[M+H]+,20.0,val,CC(=O)NCCc1c[nH]c2ccc(O)cc12 +449861,CC(=O)NCCc1c[nH]c2c1cc(O)cc2,219.1128,[M+H]+,20.0,val,CC(=O)NCCc1c[nH]c2ccc(O)cc12 +449862,CC(=O)NCCc1c[nH]c2c1cc(O)cc2,219.1128,[M+H]+,60.0,val,CC(=O)NCCc1c[nH]c2ccc(O)cc12 +449863,CC(=O)NCCc1c[nH]c2c1cc(O)cc2,219.1128,[M+H]+,15.0,val,CC(=O)NCCc1c[nH]c2ccc(O)cc12 +449864,CC(=O)NCCc1c[nH]c2c1cc(O)cc2,219.1128,[M+H]+,20.0,val,CC(=O)NCCc1c[nH]c2ccc(O)cc12 +449865,Cn1cc(C[C@H](N)C(=O)O)c2ccccc21,219.1128,[M+H]+,20.0,val,Cn1cc(C[C@H](N)C(=O)O)c2ccccc21 +449866,Cn1cc(C[C@H](N)C(=O)O)c2ccccc21,219.1128,[M+H]+,20.0,val,Cn1cc(C[C@H](N)C(=O)O)c2ccccc21 +449867,Cn1cc(C[C@H](N)C(=O)O)c2ccccc21,219.1128,[M+H]+,60.0,val,Cn1cc(C[C@H](N)C(=O)O)c2ccccc21 +449868,Cn1cc(C[C@H](N)C(=O)O)c2ccccc21,219.1128,[M+H]+,15.0,val,Cn1cc(C[C@H](N)C(=O)O)c2ccccc21 +449869,Cn1cc(C[C@H](N)C(=O)O)c2ccccc21,219.1128,[M+H]+,20.0,val,Cn1cc(C[C@H](N)C(=O)O)c2ccccc21 +449870,O=CN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2,219.1128,[M+H]+,20.0,val,O=CN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2 +449871,O=CN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2,219.1128,[M+H]+,20.0,val,O=CN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2 +449872,O=CN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2,219.1128,[M+H]+,60.0,val,O=CN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2 +449873,O=CN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2,219.1128,[M+H]+,20.0,val,O=CN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2 +449874,O=CN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2,219.1128,[M+H]+,20.0,val,O=CN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2 +449875,O=CN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2,219.1128,[M+H]+,60.0,val,O=CN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2 +449876,O=C(O)C1CCCN(C(=O)c2ccccn2)C1,233.09317,[M-H]-,20.0,val,O=C(O)C1CCCN(C(=O)c2ccccn2)C1 +449877,O=C(O)C1CCCN(C(=O)c2ccccn2)C1,233.09317,[M-H]-,20.0,val,O=C(O)C1CCCN(C(=O)c2ccccn2)C1 +449878,O=C(O)C1CCCN(C(=O)c2ccccn2)C1,233.09317,[M-H]-,60.0,val,O=C(O)C1CCCN(C(=O)c2ccccn2)C1 +449879,O=C(O)C1CCCN(C(=O)c2ccccn2)C1,233.09317,[M-H]-,30.0,val,O=C(O)C1CCCN(C(=O)c2ccccn2)C1 +449880,O=C(O)C1CCCN(C(=O)c2ccccn2)C1,233.09317,[M-H]-,20.0,val,O=C(O)C1CCCN(C(=O)c2ccccn2)C1 +449881,CC1(NC(=O)c2nc(C(=O)O)ccc2)CCC1,233.09317,[M-H]-,20.0,val,CC1(NC(=O)c2cccc(C(=O)O)n2)CCC1 +449882,CC1(NC(=O)c2nc(C(=O)O)ccc2)CCC1,233.09317,[M-H]-,20.0,val,CC1(NC(=O)c2cccc(C(=O)O)n2)CCC1 +449883,CC1(NC(=O)c2nc(C(=O)O)ccc2)CCC1,233.09317,[M-H]-,60.0,val,CC1(NC(=O)c2cccc(C(=O)O)n2)CCC1 +449884,CC1(NC(=O)c2nc(C(=O)O)ccc2)CCC1,233.09317,[M-H]-,30.0,val,CC1(NC(=O)c2cccc(C(=O)O)n2)CCC1 +449885,CC1(NC(=O)c2nc(C(=O)O)ccc2)CCC1,233.09317,[M-H]-,20.0,val,CC1(NC(=O)c2cccc(C(=O)O)n2)CCC1 +449886,CC1(NC(=O)c2nc(C(=O)O)ccc2)CCC1,233.09317,[M-H]-,60.0,val,CC1(NC(=O)c2cccc(C(=O)O)n2)CCC1 +449887,CC1(NC(=O)c2nc(C(=O)O)ccc2)CCC1,233.09317,[M-H]-,30.0,val,CC1(NC(=O)c2cccc(C(=O)O)n2)CCC1 +449888,CC1(NC(=O)c2nc(C(=O)O)ccc2)CCC1,233.09317,[M-H]-,20.0,val,CC1(NC(=O)c2cccc(C(=O)O)n2)CCC1 +449889,O=C(O)C1CCCN(C(=O)c2ccncc2)C1,233.09317,[M-H]-,20.0,val,O=C(O)C1CCCN(C(=O)c2ccncc2)C1 +449890,O=C(O)C1CCCN(C(=O)c2ccncc2)C1,233.09317,[M-H]-,20.0,val,O=C(O)C1CCCN(C(=O)c2ccncc2)C1 +449891,O=C(O)C1CCCN(C(=O)c2ccncc2)C1,233.09317,[M-H]-,60.0,val,O=C(O)C1CCCN(C(=O)c2ccncc2)C1 +449892,O=C(O)C1CCCN(C(=O)c2ccncc2)C1,233.09317,[M-H]-,30.0,val,O=C(O)C1CCCN(C(=O)c2ccncc2)C1 +449893,O=C(O)C1CCCN(C(=O)c2ccncc2)C1,233.09317,[M-H]-,20.0,val,O=C(O)C1CCCN(C(=O)c2ccncc2)C1 +449894,CC(C)(C)Cc1noc2c1cc(C(=O)O)cn2,233.09317,[M-H]-,20.0,val,CC(C)(C)Cc1noc2ncc(C(=O)O)cc12 +449895,CC(C)(C)Cc1noc2c1cc(C(=O)O)cn2,233.09317,[M-H]-,20.0,val,CC(C)(C)Cc1noc2ncc(C(=O)O)cc12 +449896,CC(C)(C)Cc1noc2c1cc(C(=O)O)cn2,233.09317,[M-H]-,60.0,val,CC(C)(C)Cc1noc2ncc(C(=O)O)cc12 +449897,CC(C)(C)Cc1noc2c1cc(C(=O)O)cn2,233.09317,[M-H]-,30.0,val,CC(C)(C)Cc1noc2ncc(C(=O)O)cc12 +449898,CC(C)(C)Cc1noc2c1cc(C(=O)O)cn2,233.09317,[M-H]-,20.0,val,CC(C)(C)Cc1noc2ncc(C(=O)O)cc12 +449899,CC(C)(C)Cc1noc2c1cc(C(=O)O)cn2,233.09317,[M-H]-,60.0,val,CC(C)(C)Cc1noc2ncc(C(=O)O)cc12 +449900,CC(C)(C)Cc1noc2c1cc(C(=O)O)cn2,233.09317,[M-H]-,30.0,val,CC(C)(C)Cc1noc2ncc(C(=O)O)cc12 +449901,CC(C)(C)Cc1noc2c1cc(C(=O)O)cn2,233.09317,[M-H]-,20.0,val,CC(C)(C)Cc1noc2ncc(C(=O)O)cc12 +449902,O=C(O)CNC(=O)N1CCc2ccccc2C1,233.09317,[M-H]-,20.0,val,O=C(O)CNC(=O)N1CCc2ccccc2C1 +449903,O=C(O)CNC(=O)N1CCc2ccccc2C1,233.09317,[M-H]-,20.0,val,O=C(O)CNC(=O)N1CCc2ccccc2C1 +449904,O=C(O)CNC(=O)N1CCc2ccccc2C1,233.09317,[M-H]-,60.0,val,O=C(O)CNC(=O)N1CCc2ccccc2C1 +449905,O=C(O)CNC(=O)N1CCc2ccccc2C1,233.09317,[M-H]-,15.0,val,O=C(O)CNC(=O)N1CCc2ccccc2C1 +449906,O=C(O)CNC(=O)N1CCc2ccccc2C1,233.09317,[M-H]-,20.0,val,O=C(O)CNC(=O)N1CCc2ccccc2C1 +449907,O=C(O)CNC(=O)N1CCc2ccccc2C1,233.09317,[M-H]-,60.0,val,O=C(O)CNC(=O)N1CCc2ccccc2C1 +449908,O=C(O)CNC(=O)N1CCc2ccccc2C1,233.09317,[M-H]-,15.0,val,O=C(O)CNC(=O)N1CCc2ccccc2C1 +449909,O=C(O)CNC(=O)N1CCc2ccccc2C1,233.09317,[M-H]-,20.0,val,O=C(O)CNC(=O)N1CCc2ccccc2C1 +449910,CCN1C(=O)C[C@H](C(=O)O)[C@H]1c1cnccc1,233.09317,[M-H]-,20.0,val,CCN1C(=O)C[C@H](C(=O)O)[C@H]1c1cccnc1 +449911,CCN1C(=O)C[C@H](C(=O)O)[C@H]1c1cnccc1,233.09317,[M-H]-,20.0,val,CCN1C(=O)C[C@H](C(=O)O)[C@H]1c1cccnc1 +449912,CCN1C(=O)C[C@H](C(=O)O)[C@H]1c1cnccc1,233.09317,[M-H]-,60.0,val,CCN1C(=O)C[C@H](C(=O)O)[C@H]1c1cccnc1 +449913,CCN1C(=O)C[C@H](C(=O)O)[C@H]1c1cnccc1,233.09317,[M-H]-,30.0,val,CCN1C(=O)C[C@H](C(=O)O)[C@H]1c1cccnc1 +449914,CCN1C(=O)C[C@H](C(=O)O)[C@H]1c1cnccc1,233.09317,[M-H]-,20.0,val,CCN1C(=O)C[C@H](C(=O)O)[C@H]1c1cccnc1 +449915,CCN1C(=O)C[C@H](C(=O)O)[C@H]1c1cnccc1,233.09317,[M-H]-,60.0,val,CCN1C(=O)C[C@H](C(=O)O)[C@H]1c1cccnc1 +449916,CCN1C(=O)C[C@H](C(=O)O)[C@H]1c1cnccc1,233.09317,[M-H]-,30.0,val,CCN1C(=O)C[C@H](C(=O)O)[C@H]1c1cccnc1 +449917,CCN1C(=O)C[C@H](C(=O)O)[C@H]1c1cnccc1,233.09317,[M-H]-,20.0,val,CCN1C(=O)C[C@H](C(=O)O)[C@H]1c1cccnc1 +449918,CC1Nc2c(cc(C(=O)O)cc2)NC(=O)C1C,233.09317,[M-H]-,20.0,val,CC1Nc2ccc(C(=O)O)cc2NC(=O)C1C +449919,CC1Nc2c(cc(C(=O)O)cc2)NC(=O)C1C,233.09317,[M-H]-,20.0,val,CC1Nc2ccc(C(=O)O)cc2NC(=O)C1C +449920,CC1Nc2c(cc(C(=O)O)cc2)NC(=O)C1C,233.09317,[M-H]-,60.0,val,CC1Nc2ccc(C(=O)O)cc2NC(=O)C1C +449921,CC1Nc2c(cc(C(=O)O)cc2)NC(=O)C1C,233.09317,[M-H]-,30.0,val,CC1Nc2ccc(C(=O)O)cc2NC(=O)C1C +449922,CC1Nc2c(cc(C(=O)O)cc2)NC(=O)C1C,233.09317,[M-H]-,20.0,val,CC1Nc2ccc(C(=O)O)cc2NC(=O)C1C +449923,O=C(O)C1CCN(C(=O)c2cnccc2)CC1,233.09317,[M-H]-,20.0,val,O=C(O)C1CCN(C(=O)c2cccnc2)CC1 +449924,O=C(O)C1CCN(C(=O)c2cnccc2)CC1,233.09317,[M-H]-,20.0,val,O=C(O)C1CCN(C(=O)c2cccnc2)CC1 +449925,O=C(O)C1CCN(C(=O)c2cnccc2)CC1,233.09317,[M-H]-,30.0,val,O=C(O)C1CCN(C(=O)c2cccnc2)CC1 +449926,O=C(O)C1CCN(C(=O)c2cnccc2)CC1,233.09317,[M-H]-,20.0,val,O=C(O)C1CCN(C(=O)c2cccnc2)CC1 +449927,O=C(O)C1CCN(C(=O)c2cnccc2)CC1,233.09317,[M-H]-,30.0,val,O=C(O)C1CCN(C(=O)c2cccnc2)CC1 +449928,O=C(O)C1CCN(C(=O)c2cnccc2)CC1,233.09317,[M-H]-,20.0,val,O=C(O)C1CCN(C(=O)c2cccnc2)CC1 +449929,O=C(O)CN1CCC(c2ccccc2)NC1=O,233.09317,[M-H]-,30.0,val,O=C(O)CN1CCC(c2ccccc2)NC1=O +449930,O=C(O)CN1CCC(c2ccccc2)NC1=O,233.09317,[M-H]-,30.0,val,O=C(O)CN1CCC(c2ccccc2)NC1=O +449931,O=C(O)CN1CCC(c2ccccc2)NC1=O,233.09317,[M-H]-,20.0,val,O=C(O)CN1CCC(c2ccccc2)NC1=O +449932,O=C(O)CN1CCC(c2ccccc2)NC1=O,233.09317,[M-H]-,60.0,val,O=C(O)CN1CCC(c2ccccc2)NC1=O +449933,O=C(O)CN1CCC(c2ccccc2)NC1=O,233.09317,[M-H]-,30.0,val,O=C(O)CN1CCC(c2ccccc2)NC1=O +449934,Cc1c(CCC(=O)O)c(C)c2c(C)noc2n1,233.09317,[M-H]-,20.0,val,Cc1nc2onc(C)c2c(C)c1CCC(=O)O +449935,Cc1c(CCC(=O)O)c(C)c2c(C)noc2n1,233.09317,[M-H]-,20.0,val,Cc1nc2onc(C)c2c(C)c1CCC(=O)O +449936,Cc1c(CCC(=O)O)c(C)c2c(C)noc2n1,233.09317,[M-H]-,60.0,val,Cc1nc2onc(C)c2c(C)c1CCC(=O)O +449937,Cc1c(CCC(=O)O)c(C)c2c(C)noc2n1,233.09317,[M-H]-,30.0,val,Cc1nc2onc(C)c2c(C)c1CCC(=O)O +449938,Cc1c(CCC(=O)O)c(C)c2c(C)noc2n1,233.09317,[M-H]-,20.0,val,Cc1nc2onc(C)c2c(C)c1CCC(=O)O +449939,Cc1c(CCC(=O)O)c(C)c2c(C)noc2n1,233.09317,[M-H]-,60.0,val,Cc1nc2onc(C)c2c(C)c1CCC(=O)O +449940,Cc1c(CCC(=O)O)c(C)c2c(C)noc2n1,233.09317,[M-H]-,30.0,val,Cc1nc2onc(C)c2c(C)c1CCC(=O)O +449941,Cc1c(CCC(=O)O)c(C)c2c(C)noc2n1,233.09317,[M-H]-,20.0,val,Cc1nc2onc(C)c2c(C)c1CCC(=O)O +449942,Cc1c(CCC(=O)O)c(C)c2c(C)noc2n1,269.06984,[M+Cl]-,20.0,val,Cc1nc2onc(C)c2c(C)c1CCC(=O)O +449943,Cc1c(CCC(=O)O)c(C)c2c(C)noc2n1,269.06984,[M+Cl]-,20.0,val,Cc1nc2onc(C)c2c(C)c1CCC(=O)O +449944,Cc1c(CCC(=O)O)c(C)c2c(C)noc2n1,269.06984,[M+Cl]-,15.0,val,Cc1nc2onc(C)c2c(C)c1CCC(=O)O +449945,Cc1c(CCC(=O)O)c(C)c2c(C)noc2n1,269.06984,[M+Cl]-,60.0,val,Cc1nc2onc(C)c2c(C)c1CCC(=O)O +449946,Cc1c(CCC(=O)O)c(C)c2c(C)noc2n1,269.06984,[M+Cl]-,20.0,val,Cc1nc2onc(C)c2c(C)c1CCC(=O)O +449947,O=C(O)C1CCCCN1C(=O)c1cnccc1,233.09317,[M-H]-,20.0,val,O=C(O)C1CCCCN1C(=O)c1cccnc1 +449948,O=C(O)C1CCCCN1C(=O)c1cnccc1,233.09317,[M-H]-,20.0,val,O=C(O)C1CCCCN1C(=O)c1cccnc1 +449949,O=C(O)C1CCCCN1C(=O)c1cnccc1,233.09317,[M-H]-,60.0,val,O=C(O)C1CCCCN1C(=O)c1cccnc1 +449950,O=C(O)C1CCCCN1C(=O)c1cnccc1,233.09317,[M-H]-,30.0,val,O=C(O)C1CCCCN1C(=O)c1cccnc1 +449951,O=C(O)C1CCCCN1C(=O)c1cnccc1,233.09317,[M-H]-,20.0,val,O=C(O)C1CCCCN1C(=O)c1cccnc1 +449952,O=C(O)C1CCCCN1C(=O)c1cnccc1,233.09317,[M-H]-,60.0,val,O=C(O)C1CCCCN1C(=O)c1cccnc1 +449953,O=C(O)C1CCCCN1C(=O)c1cnccc1,233.09317,[M-H]-,30.0,val,O=C(O)C1CCCCN1C(=O)c1cccnc1 +449954,O=C(O)C1CCCCN1C(=O)c1cnccc1,233.09317,[M-H]-,20.0,val,O=C(O)C1CCCCN1C(=O)c1cccnc1 +449955,O=C(O)C1CCCCN1C(=O)c1cnccc1,235.10772,[M+H]+,20.0,val,O=C(O)C1CCCCN1C(=O)c1cccnc1 +449956,O=C(O)C1CCCCN1C(=O)c1cnccc1,235.10772,[M+H]+,20.0,val,O=C(O)C1CCCCN1C(=O)c1cccnc1 +449957,O=C(O)C1CCCCN1C(=O)c1cnccc1,235.10772,[M+H]+,60.0,val,O=C(O)C1CCCCN1C(=O)c1cccnc1 +449958,O=C(O)C1CCCCN1C(=O)c1cnccc1,235.10772,[M+H]+,20.0,val,O=C(O)C1CCCCN1C(=O)c1cccnc1 +449959,O=C(O)C1CCCCN1C(=O)c1cnccc1,235.10772,[M+H]+,45.0,val,O=C(O)C1CCCCN1C(=O)c1cccnc1 +449960,O=C(O)C1CCCCN1C(=O)c1cnccc1,235.10772,[M+H]+,60.0,val,O=C(O)C1CCCCN1C(=O)c1cccnc1 +449961,O=C(O)C1CCCCN1C(=O)c1cnccc1,235.10772,[M+H]+,20.0,val,O=C(O)C1CCCCN1C(=O)c1cccnc1 +449962,O=C(O)C1CCCCN1C(=O)c1cnccc1,235.10772,[M+H]+,45.0,val,O=C(O)C1CCCCN1C(=O)c1cccnc1 +449963,CC1Nc2c(cc(C(=O)O)cc2)NC(=O)C1C,235.10772,[M+H]+,20.0,val,CC1Nc2ccc(C(=O)O)cc2NC(=O)C1C +449964,CC1Nc2c(cc(C(=O)O)cc2)NC(=O)C1C,235.10772,[M+H]+,20.0,val,CC1Nc2ccc(C(=O)O)cc2NC(=O)C1C +449965,CC1Nc2c(cc(C(=O)O)cc2)NC(=O)C1C,235.10772,[M+H]+,60.0,val,CC1Nc2ccc(C(=O)O)cc2NC(=O)C1C +449966,CC1Nc2c(cc(C(=O)O)cc2)NC(=O)C1C,235.10772,[M+H]+,30.0,val,CC1Nc2ccc(C(=O)O)cc2NC(=O)C1C +449967,CC1Nc2c(cc(C(=O)O)cc2)NC(=O)C1C,235.10772,[M+H]+,20.0,val,CC1Nc2ccc(C(=O)O)cc2NC(=O)C1C +449968,CC1Nc2c(cc(C(=O)O)cc2)NC(=O)C1C,235.10772,[M+H]+,60.0,val,CC1Nc2ccc(C(=O)O)cc2NC(=O)C1C +449969,CC1Nc2c(cc(C(=O)O)cc2)NC(=O)C1C,235.10772,[M+H]+,30.0,val,CC1Nc2ccc(C(=O)O)cc2NC(=O)C1C +449970,CC1Nc2c(cc(C(=O)O)cc2)NC(=O)C1C,235.10772,[M+H]+,20.0,val,CC1Nc2ccc(C(=O)O)cc2NC(=O)C1C +449971,O=C(O)C1CCN(C(=O)c2cnccc2)CC1,235.10772,[M+H]+,20.0,val,O=C(O)C1CCN(C(=O)c2cccnc2)CC1 +449972,O=C(O)C1CCN(C(=O)c2cnccc2)CC1,235.10772,[M+H]+,20.0,val,O=C(O)C1CCN(C(=O)c2cccnc2)CC1 +449973,O=C(O)C1CCN(C(=O)c2cnccc2)CC1,235.10772,[M+H]+,60.0,val,O=C(O)C1CCN(C(=O)c2cccnc2)CC1 +449974,O=C(O)C1CCN(C(=O)c2cnccc2)CC1,235.10772,[M+H]+,20.0,val,O=C(O)C1CCN(C(=O)c2cccnc2)CC1 +449975,O=C(O)C1CCN(C(=O)c2cnccc2)CC1,235.10772,[M+H]+,45.0,val,O=C(O)C1CCN(C(=O)c2cccnc2)CC1 +449976,O=C(O)C1CCN(C(=O)c2cnccc2)CC1,235.10772,[M+H]+,60.0,val,O=C(O)C1CCN(C(=O)c2cccnc2)CC1 +449977,O=C(O)C1CCN(C(=O)c2cnccc2)CC1,235.10772,[M+H]+,20.0,val,O=C(O)C1CCN(C(=O)c2cccnc2)CC1 +449978,O=C(O)C1CCN(C(=O)c2cnccc2)CC1,235.10772,[M+H]+,45.0,val,O=C(O)C1CCN(C(=O)c2cccnc2)CC1 +449979,O=C(O)C1CCCN(C(=O)c2ccccn2)C1,217.09716,[M+H-H2O]+,20.0,val,O=C(O)C1CCCN(C(=O)c2ccccn2)C1 +449980,O=C(O)C1CCCN(C(=O)c2ccccn2)C1,217.09716,[M+H-H2O]+,20.0,val,O=C(O)C1CCCN(C(=O)c2ccccn2)C1 +449981,O=C(O)C1CCCN(C(=O)c2ccccn2)C1,217.09716,[M+H-H2O]+,60.0,val,O=C(O)C1CCCN(C(=O)c2ccccn2)C1 +449982,O=C(O)C1CCCN(C(=O)c2ccccn2)C1,217.09716,[M+H-H2O]+,30.0,val,O=C(O)C1CCCN(C(=O)c2ccccn2)C1 +449983,O=C(O)C1CCCN(C(=O)c2ccccn2)C1,217.09716,[M+H-H2O]+,20.0,val,O=C(O)C1CCCN(C(=O)c2ccccn2)C1 +449984,O=C(O)C1CCCN(C(=O)c2ccccn2)C1,235.10772,[M+H]+,20.0,val,O=C(O)C1CCCN(C(=O)c2ccccn2)C1 +449985,O=C(O)C1CCCN(C(=O)c2ccccn2)C1,235.10772,[M+H]+,20.0,val,O=C(O)C1CCCN(C(=O)c2ccccn2)C1 +449986,O=C(O)C1CCCN(C(=O)c2ccccn2)C1,235.10772,[M+H]+,30.0,val,O=C(O)C1CCCN(C(=O)c2ccccn2)C1 +449987,O=C(O)C1CCCN(C(=O)c2ccccn2)C1,235.10772,[M+H]+,60.0,val,O=C(O)C1CCCN(C(=O)c2ccccn2)C1 +449988,O=C(O)C1CCCN(C(=O)c2ccccn2)C1,235.10772,[M+H]+,20.0,val,O=C(O)C1CCCN(C(=O)c2ccccn2)C1 +449989,O=C(O)C1CCCN(C(=O)c2ccccn2)C1,235.10772,[M+H]+,45.0,val,O=C(O)C1CCCN(C(=O)c2ccccn2)C1 +449990,O=C(O)C1CCCN(C(=O)c2ccccn2)C1,235.10772,[M+H]+,60.0,val,O=C(O)C1CCCN(C(=O)c2ccccn2)C1 +449991,O=C(O)C1CCCN(C(=O)c2ccccn2)C1,235.10772,[M+H]+,20.0,val,O=C(O)C1CCCN(C(=O)c2ccccn2)C1 +449992,O=C(O)C1CCCN(C(=O)c2ccccn2)C1,257.08966,[M+Na]+,20.0,val,O=C(O)C1CCCN(C(=O)c2ccccn2)C1 +449993,O=C(O)C1CCCN(C(=O)c2ccccn2)C1,257.08966,[M+Na]+,20.0,val,O=C(O)C1CCCN(C(=O)c2ccccn2)C1 +449994,O=C(O)C1CCCN(C(=O)c2ccccn2)C1,257.08966,[M+Na]+,60.0,val,O=C(O)C1CCCN(C(=O)c2ccccn2)C1 +449995,O=C(O)C1CCCN(C(=O)c2ccccn2)C1,257.08966,[M+Na]+,30.0,val,O=C(O)C1CCCN(C(=O)c2ccccn2)C1 +449996,O=C(O)C1CCCN(C(=O)c2ccccn2)C1,257.08966,[M+Na]+,20.0,val,O=C(O)C1CCCN(C(=O)c2ccccn2)C1 +449997,CCN1C(=O)C[C@H](C(=O)O)[C@H]1c1cnccc1,235.10772,[M+H]+,20.0,val,CCN1C(=O)C[C@H](C(=O)O)[C@H]1c1cccnc1 +449998,CCN1C(=O)C[C@H](C(=O)O)[C@H]1c1cnccc1,235.10772,[M+H]+,20.0,val,CCN1C(=O)C[C@H](C(=O)O)[C@H]1c1cccnc1 +449999,CCN1C(=O)C[C@H](C(=O)O)[C@H]1c1cnccc1,235.10772,[M+H]+,60.0,val,CCN1C(=O)C[C@H](C(=O)O)[C@H]1c1cccnc1 +450000,CCN1C(=O)C[C@H](C(=O)O)[C@H]1c1cnccc1,235.10772,[M+H]+,20.0,val,CCN1C(=O)C[C@H](C(=O)O)[C@H]1c1cccnc1 +450001,CCN1C(=O)C[C@H](C(=O)O)[C@H]1c1cnccc1,235.10772,[M+H]+,45.0,val,CCN1C(=O)C[C@H](C(=O)O)[C@H]1c1cccnc1 +450002,CCN1C(=O)C[C@H](C(=O)O)[C@H]1c1cnccc1,235.10772,[M+H]+,60.0,val,CCN1C(=O)C[C@H](C(=O)O)[C@H]1c1cccnc1 +450003,CCN1C(=O)C[C@H](C(=O)O)[C@H]1c1cnccc1,235.10772,[M+H]+,20.0,val,CCN1C(=O)C[C@H](C(=O)O)[C@H]1c1cccnc1 +450004,CCN1C(=O)C[C@H](C(=O)O)[C@H]1c1cnccc1,235.10772,[M+H]+,45.0,val,CCN1C(=O)C[C@H](C(=O)O)[C@H]1c1cccnc1 +450005,Cc1c(CCC(=O)O)c(C)c2c(C)noc2n1,235.10772,[M+H]+,20.0,val,Cc1nc2onc(C)c2c(C)c1CCC(=O)O +450006,Cc1c(CCC(=O)O)c(C)c2c(C)noc2n1,235.10772,[M+H]+,20.0,val,Cc1nc2onc(C)c2c(C)c1CCC(=O)O +450007,Cc1c(CCC(=O)O)c(C)c2c(C)noc2n1,235.10772,[M+H]+,60.0,val,Cc1nc2onc(C)c2c(C)c1CCC(=O)O +450008,Cc1c(CCC(=O)O)c(C)c2c(C)noc2n1,235.10772,[M+H]+,20.0,val,Cc1nc2onc(C)c2c(C)c1CCC(=O)O +450009,Cc1c(CCC(=O)O)c(C)c2c(C)noc2n1,235.10772,[M+H]+,45.0,val,Cc1nc2onc(C)c2c(C)c1CCC(=O)O +450010,Cc1c(CCC(=O)O)c(C)c2c(C)noc2n1,235.10772,[M+H]+,60.0,val,Cc1nc2onc(C)c2c(C)c1CCC(=O)O +450011,Cc1c(CCC(=O)O)c(C)c2c(C)noc2n1,235.10772,[M+H]+,20.0,val,Cc1nc2onc(C)c2c(C)c1CCC(=O)O +450012,Cc1c(CCC(=O)O)c(C)c2c(C)noc2n1,235.10772,[M+H]+,45.0,val,Cc1nc2onc(C)c2c(C)c1CCC(=O)O +450013,O=C(O)C1CCCN(C(=O)c2ccncc2)C1,235.10772,[M+H]+,20.0,val,O=C(O)C1CCCN(C(=O)c2ccncc2)C1 +450014,O=C(O)C1CCCN(C(=O)c2ccncc2)C1,235.10772,[M+H]+,20.0,val,O=C(O)C1CCCN(C(=O)c2ccncc2)C1 +450015,O=C(O)C1CCCN(C(=O)c2ccncc2)C1,235.10772,[M+H]+,60.0,val,O=C(O)C1CCCN(C(=O)c2ccncc2)C1 +450016,O=C(O)C1CCCN(C(=O)c2ccncc2)C1,235.10772,[M+H]+,20.0,val,O=C(O)C1CCCN(C(=O)c2ccncc2)C1 +450017,O=C(O)C1CCCN(C(=O)c2ccncc2)C1,235.10772,[M+H]+,45.0,val,O=C(O)C1CCCN(C(=O)c2ccncc2)C1 +450018,O=C(O)C1CCCN(C(=O)c2ccncc2)C1,235.10772,[M+H]+,60.0,val,O=C(O)C1CCCN(C(=O)c2ccncc2)C1 +450019,O=C(O)C1CCCN(C(=O)c2ccncc2)C1,235.10772,[M+H]+,20.0,val,O=C(O)C1CCCN(C(=O)c2ccncc2)C1 +450020,O=C(O)C1CCCN(C(=O)c2ccncc2)C1,235.10772,[M+H]+,45.0,val,O=C(O)C1CCCN(C(=O)c2ccncc2)C1 +450021,O=C(O)CNC(=O)N1CCc2ccccc2C1,235.10772,[M+H]+,20.0,val,O=C(O)CNC(=O)N1CCc2ccccc2C1 +450022,O=C(O)CNC(=O)N1CCc2ccccc2C1,235.10772,[M+H]+,20.0,val,O=C(O)CNC(=O)N1CCc2ccccc2C1 +450023,O=C(O)CNC(=O)N1CCc2ccccc2C1,235.10772,[M+H]+,60.0,val,O=C(O)CNC(=O)N1CCc2ccccc2C1 +450024,O=C(O)CNC(=O)N1CCc2ccccc2C1,235.10772,[M+H]+,15.0,val,O=C(O)CNC(=O)N1CCc2ccccc2C1 +450025,O=C(O)CNC(=O)N1CCc2ccccc2C1,235.10772,[M+H]+,20.0,val,O=C(O)CNC(=O)N1CCc2ccccc2C1 +450026,O=C(O)CNC(=O)N1CCc2ccccc2C1,235.10772,[M+H]+,60.0,val,O=C(O)CNC(=O)N1CCc2ccccc2C1 +450027,O=C(O)CNC(=O)N1CCc2ccccc2C1,235.10772,[M+H]+,15.0,val,O=C(O)CNC(=O)N1CCc2ccccc2C1 +450028,O=C(O)CNC(=O)N1CCc2ccccc2C1,235.10772,[M+H]+,20.0,val,O=C(O)CNC(=O)N1CCc2ccccc2C1 +450029,CC1(NC(=O)c2nc(C(=O)O)ccc2)CCC1,235.10772,[M+H]+,20.0,val,CC1(NC(=O)c2cccc(C(=O)O)n2)CCC1 +450030,CC1(NC(=O)c2nc(C(=O)O)ccc2)CCC1,235.10772,[M+H]+,20.0,val,CC1(NC(=O)c2cccc(C(=O)O)n2)CCC1 +450031,CC1(NC(=O)c2nc(C(=O)O)ccc2)CCC1,235.10772,[M+H]+,60.0,val,CC1(NC(=O)c2cccc(C(=O)O)n2)CCC1 +450032,CC1(NC(=O)c2nc(C(=O)O)ccc2)CCC1,235.10772,[M+H]+,15.0,val,CC1(NC(=O)c2cccc(C(=O)O)n2)CCC1 +450033,CC1(NC(=O)c2nc(C(=O)O)ccc2)CCC1,235.10772,[M+H]+,20.0,val,CC1(NC(=O)c2cccc(C(=O)O)n2)CCC1 +450034,CC1(NC(=O)c2nc(C(=O)O)ccc2)CCC1,235.10772,[M+H]+,60.0,val,CC1(NC(=O)c2cccc(C(=O)O)n2)CCC1 +450035,CC1(NC(=O)c2nc(C(=O)O)ccc2)CCC1,235.10772,[M+H]+,15.0,val,CC1(NC(=O)c2cccc(C(=O)O)n2)CCC1 +450036,CC1(NC(=O)c2nc(C(=O)O)ccc2)CCC1,235.10772,[M+H]+,20.0,val,CC1(NC(=O)c2cccc(C(=O)O)n2)CCC1 +450037,CC1(NC(=O)c2nc(C(=O)O)ccc2)CCC1,257.08966,[M+Na]+,20.0,val,CC1(NC(=O)c2cccc(C(=O)O)n2)CCC1 +450038,CC1(NC(=O)c2nc(C(=O)O)ccc2)CCC1,257.08966,[M+Na]+,20.0,val,CC1(NC(=O)c2cccc(C(=O)O)n2)CCC1 +450039,CC1(NC(=O)c2nc(C(=O)O)ccc2)CCC1,257.08966,[M+Na]+,60.0,val,CC1(NC(=O)c2cccc(C(=O)O)n2)CCC1 +450040,CC1(NC(=O)c2nc(C(=O)O)ccc2)CCC1,257.08966,[M+Na]+,30.0,val,CC1(NC(=O)c2cccc(C(=O)O)n2)CCC1 +450041,CC1(NC(=O)c2nc(C(=O)O)ccc2)CCC1,257.08966,[M+Na]+,20.0,val,CC1(NC(=O)c2cccc(C(=O)O)n2)CCC1 +450042,O=C(O)C1CCN(C(=O)c2ccccn2)CC1,235.10772,[M+H]+,20.0,val,O=C(O)C1CCN(C(=O)c2ccccn2)CC1 +450043,O=C(O)C1CCN(C(=O)c2ccccn2)CC1,235.10772,[M+H]+,20.0,val,O=C(O)C1CCN(C(=O)c2ccccn2)CC1 +450044,O=C(O)C1CCN(C(=O)c2ccccn2)CC1,235.10772,[M+H]+,30.0,val,O=C(O)C1CCN(C(=O)c2ccccn2)CC1 +450045,O=C(O)C1CCN(C(=O)c2ccccn2)CC1,235.10772,[M+H]+,60.0,val,O=C(O)C1CCN(C(=O)c2ccccn2)CC1 +450046,O=C(O)C1CCN(C(=O)c2ccccn2)CC1,235.10772,[M+H]+,20.0,val,O=C(O)C1CCN(C(=O)c2ccccn2)CC1 +450047,O=C(O)C1CCN(C(=O)c2ccccn2)CC1,235.10772,[M+H]+,45.0,val,O=C(O)C1CCN(C(=O)c2ccccn2)CC1 +450048,O=C(O)C1CCN(C(=O)c2ccccn2)CC1,235.10772,[M+H]+,60.0,val,O=C(O)C1CCN(C(=O)c2ccccn2)CC1 +450049,O=C(O)C1CCN(C(=O)c2ccccn2)CC1,235.10772,[M+H]+,20.0,val,O=C(O)C1CCN(C(=O)c2ccccn2)CC1 +450050,O=C(O)C1CCN(C(=O)c2ccccn2)CC1,257.08966,[M+Na]+,30.0,val,O=C(O)C1CCN(C(=O)c2ccccn2)CC1 +450051,O=C(O)C1CCN(C(=O)c2ccccn2)CC1,257.08966,[M+Na]+,30.0,val,O=C(O)C1CCN(C(=O)c2ccccn2)CC1 +450052,O=C(O)C1CCN(C(=O)c2ccccn2)CC1,257.08966,[M+Na]+,20.0,val,O=C(O)C1CCN(C(=O)c2ccccn2)CC1 +450053,O=C(O)C1CCN(C(=O)c2ccccn2)CC1,257.08966,[M+Na]+,60.0,val,O=C(O)C1CCN(C(=O)c2ccccn2)CC1 +450054,O=C(O)C1CCN(C(=O)c2ccccn2)CC1,257.08966,[M+Na]+,30.0,val,O=C(O)C1CCN(C(=O)c2ccccn2)CC1 +450055,CC(C)(C)Cc1noc2c1cc(C(=O)O)cn2,235.10772,[M+H]+,20.0,val,CC(C)(C)Cc1noc2ncc(C(=O)O)cc12 +450056,CC(C)(C)Cc1noc2c1cc(C(=O)O)cn2,235.10772,[M+H]+,20.0,val,CC(C)(C)Cc1noc2ncc(C(=O)O)cc12 +450057,CC(C)(C)Cc1noc2c1cc(C(=O)O)cn2,235.10772,[M+H]+,60.0,val,CC(C)(C)Cc1noc2ncc(C(=O)O)cc12 +450058,CC(C)(C)Cc1noc2c1cc(C(=O)O)cn2,235.10772,[M+H]+,30.0,val,CC(C)(C)Cc1noc2ncc(C(=O)O)cc12 +450059,CC(C)(C)Cc1noc2c1cc(C(=O)O)cn2,235.10772,[M+H]+,20.0,val,CC(C)(C)Cc1noc2ncc(C(=O)O)cc12 +450060,O=C(O)CN1CCC(c2ccccc2)NC1=O,235.10772,[M+H]+,20.0,val,O=C(O)CN1CCC(c2ccccc2)NC1=O +450061,O=C(O)CN1CCC(c2ccccc2)NC1=O,235.10772,[M+H]+,20.0,val,O=C(O)CN1CCC(c2ccccc2)NC1=O +450062,O=C(O)CN1CCC(c2ccccc2)NC1=O,235.10772,[M+H]+,60.0,val,O=C(O)CN1CCC(c2ccccc2)NC1=O +450063,O=C(O)CN1CCC(c2ccccc2)NC1=O,235.10772,[M+H]+,30.0,val,O=C(O)CN1CCC(c2ccccc2)NC1=O +450064,O=C(O)CN1CCC(c2ccccc2)NC1=O,235.10772,[M+H]+,20.0,val,O=C(O)CN1CCC(c2ccccc2)NC1=O +450065,O=C(O)CN1CCC(c2ccccc2)NC1=O,235.10772,[M+H]+,60.0,val,O=C(O)CN1CCC(c2ccccc2)NC1=O +450066,O=C(O)CN1CCC(c2ccccc2)NC1=O,235.10772,[M+H]+,30.0,val,O=C(O)CN1CCC(c2ccccc2)NC1=O +450067,O=C(O)CN1CCC(c2ccccc2)NC1=O,235.10772,[M+H]+,20.0,val,O=C(O)CN1CCC(c2ccccc2)NC1=O +450068,O=C(O)CN1CCC(c2ccccc2)NC1=O,257.08966,[M+Na]+,20.0,val,O=C(O)CN1CCC(c2ccccc2)NC1=O +450069,O=C(O)CN1CCC(c2ccccc2)NC1=O,257.08966,[M+Na]+,20.0,val,O=C(O)CN1CCC(c2ccccc2)NC1=O +450070,O=C(O)CN1CCC(c2ccccc2)NC1=O,257.08966,[M+Na]+,60.0,val,O=C(O)CN1CCC(c2ccccc2)NC1=O +450071,O=C(O)CN1CCC(c2ccccc2)NC1=O,257.08966,[M+Na]+,30.0,val,O=C(O)CN1CCC(c2ccccc2)NC1=O +450072,O=C(O)CN1CCC(c2ccccc2)NC1=O,257.08966,[M+Na]+,20.0,val,O=C(O)CN1CCC(c2ccccc2)NC1=O +450073,O=C(O)C1CCCN1C(=O)Nc1ccccc1,233.09317,[M-H]-,20.0,val,O=C(O)C1CCCN1C(=O)Nc1ccccc1 +450074,O=C(O)C1CCCN1C(=O)Nc1ccccc1,233.09317,[M-H]-,20.0,val,O=C(O)C1CCCN1C(=O)Nc1ccccc1 +450075,O=C(O)C1CCCN1C(=O)Nc1ccccc1,233.09317,[M-H]-,60.0,val,O=C(O)C1CCCN1C(=O)Nc1ccccc1 +450076,O=C(O)C1CCCN1C(=O)Nc1ccccc1,233.09317,[M-H]-,15.0,val,O=C(O)C1CCCN1C(=O)Nc1ccccc1 +450077,O=C(O)C1CCCN1C(=O)Nc1ccccc1,233.09317,[M-H]-,20.0,val,O=C(O)C1CCCN1C(=O)Nc1ccccc1 +450078,O=C(O)C1CCCN1C(=O)Nc1ccccc1,235.10772,[M+H]+,20.0,val,O=C(O)C1CCCN1C(=O)Nc1ccccc1 +450079,O=C(O)C1CCCN1C(=O)Nc1ccccc1,235.10772,[M+H]+,20.0,val,O=C(O)C1CCCN1C(=O)Nc1ccccc1 +450080,O=C(O)C1CCCN1C(=O)Nc1ccccc1,235.10772,[M+H]+,60.0,val,O=C(O)C1CCCN1C(=O)Nc1ccccc1 +450081,O=C(O)C1CCCN1C(=O)Nc1ccccc1,235.10772,[M+H]+,15.0,val,O=C(O)C1CCCN1C(=O)Nc1ccccc1 +450082,O=C(O)C1CCCN1C(=O)Nc1ccccc1,235.10772,[M+H]+,20.0,val,O=C(O)C1CCCN1C(=O)Nc1ccccc1 +450083,COc1ccc2[nH]cc(CC(N)C(=O)O)c2c1,233.09317,[M-H]-,20.0,val,COc1ccc2[nH]cc(CC(N)C(=O)O)c2c1 +450084,COc1ccc2[nH]cc(CC(N)C(=O)O)c2c1,233.09317,[M-H]-,20.0,val,COc1ccc2[nH]cc(CC(N)C(=O)O)c2c1 +450085,COc1ccc2[nH]cc(CC(N)C(=O)O)c2c1,233.09317,[M-H]-,60.0,val,COc1ccc2[nH]cc(CC(N)C(=O)O)c2c1 +450086,COc1ccc2[nH]cc(CC(N)C(=O)O)c2c1,233.09317,[M-H]-,30.0,val,COc1ccc2[nH]cc(CC(N)C(=O)O)c2c1 +450087,COc1ccc2[nH]cc(CC(N)C(=O)O)c2c1,233.09317,[M-H]-,20.0,val,COc1ccc2[nH]cc(CC(N)C(=O)O)c2c1 +450088,COc1ccc2[nH]cc(CC(N)C(=O)O)c2c1,235.10772,[M+H]+,20.0,val,COc1ccc2[nH]cc(CC(N)C(=O)O)c2c1 +450089,COc1ccc2[nH]cc(CC(N)C(=O)O)c2c1,235.10772,[M+H]+,20.0,val,COc1ccc2[nH]cc(CC(N)C(=O)O)c2c1 +450090,COc1ccc2[nH]cc(CC(N)C(=O)O)c2c1,235.10772,[M+H]+,60.0,val,COc1ccc2[nH]cc(CC(N)C(=O)O)c2c1 +450091,COc1ccc2[nH]cc(CC(N)C(=O)O)c2c1,235.10772,[M+H]+,15.0,val,COc1ccc2[nH]cc(CC(N)C(=O)O)c2c1 +450092,COc1ccc2[nH]cc(CC(N)C(=O)O)c2c1,235.10772,[M+H]+,20.0,val,COc1ccc2[nH]cc(CC(N)C(=O)O)c2c1 +450093,CCN(c1cc(O)ccc1)S(=O)(=O)c1csnc1OC,313.03222,[M-H]-,20.0,val,CCN(c1cccc(O)c1)S(=O)(=O)c1csnc1OC +450094,CCN(c1cc(O)ccc1)S(=O)(=O)c1csnc1OC,313.03222,[M-H]-,20.0,val,CCN(c1cccc(O)c1)S(=O)(=O)c1csnc1OC +450095,CCN(c1cc(O)ccc1)S(=O)(=O)c1csnc1OC,313.03222,[M-H]-,60.0,val,CCN(c1cccc(O)c1)S(=O)(=O)c1csnc1OC +450096,CCN(c1cc(O)ccc1)S(=O)(=O)c1csnc1OC,313.03222,[M-H]-,30.0,val,CCN(c1cccc(O)c1)S(=O)(=O)c1csnc1OC +450097,CCN(c1cc(O)ccc1)S(=O)(=O)c1csnc1OC,313.03222,[M-H]-,20.0,val,CCN(c1cccc(O)c1)S(=O)(=O)c1csnc1OC +450098,CCN(c1cc(O)ccc1)S(=O)(=O)c1csnc1OC,313.03222,[M-H]-,60.0,val,CCN(c1cccc(O)c1)S(=O)(=O)c1csnc1OC +450099,CCN(c1cc(O)ccc1)S(=O)(=O)c1csnc1OC,313.03222,[M-H]-,30.0,val,CCN(c1cccc(O)c1)S(=O)(=O)c1csnc1OC +450100,CCN(c1cc(O)ccc1)S(=O)(=O)c1csnc1OC,313.03222,[M-H]-,20.0,val,CCN(c1cccc(O)c1)S(=O)(=O)c1csnc1OC +450101,CCN(c1cc(O)ccc1)S(=O)(=O)c1csnc1OC,359.0377,[M+FA]-,20.0,val,CCN(c1cccc(O)c1)S(=O)(=O)c1csnc1OC +450102,CCN(c1cc(O)ccc1)S(=O)(=O)c1csnc1OC,359.0377,[M+FA]-,20.0,val,CCN(c1cccc(O)c1)S(=O)(=O)c1csnc1OC +450103,CCN(c1cc(O)ccc1)S(=O)(=O)c1csnc1OC,359.0377,[M+FA]-,60.0,val,CCN(c1cccc(O)c1)S(=O)(=O)c1csnc1OC +450104,CCN(c1cc(O)ccc1)S(=O)(=O)c1csnc1OC,359.0377,[M+FA]-,15.0,val,CCN(c1cccc(O)c1)S(=O)(=O)c1csnc1OC +450105,CCN(c1cc(O)ccc1)S(=O)(=O)c1csnc1OC,359.0377,[M+FA]-,20.0,val,CCN(c1cccc(O)c1)S(=O)(=O)c1csnc1OC +450106,COc1c2nc(OC3CN(S(C)(=O)=O)C3)sc2ccc1,315.04677,[M+H]+,20.0,val,COc1cccc2sc(OC3CN(S(C)(=O)=O)C3)nc12 +450107,COc1c2nc(OC3CN(S(C)(=O)=O)C3)sc2ccc1,315.04677,[M+H]+,20.0,val,COc1cccc2sc(OC3CN(S(C)(=O)=O)C3)nc12 +450108,COc1c2nc(OC3CN(S(C)(=O)=O)C3)sc2ccc1,315.04677,[M+H]+,60.0,val,COc1cccc2sc(OC3CN(S(C)(=O)=O)C3)nc12 +450109,COc1c2nc(OC3CN(S(C)(=O)=O)C3)sc2ccc1,315.04677,[M+H]+,15.0,val,COc1cccc2sc(OC3CN(S(C)(=O)=O)C3)nc12 +450110,COc1c2nc(OC3CN(S(C)(=O)=O)C3)sc2ccc1,315.04677,[M+H]+,20.0,val,COc1cccc2sc(OC3CN(S(C)(=O)=O)C3)nc12 +450111,COc1cccc2sc(OC3CN(S(C)(=O)=O)C3)nc12,315.04677,[M+H]+,20.0,val,COc1cccc2sc(OC3CN(S(C)(=O)=O)C3)nc12 +450112,COc1cccc2sc(OC3CN(S(C)(=O)=O)C3)nc12,315.04677,[M+H]+,20.0,val,COc1cccc2sc(OC3CN(S(C)(=O)=O)C3)nc12 +450113,COc1cccc2sc(OC3CN(S(C)(=O)=O)C3)nc12,315.04677,[M+H]+,60.0,val,COc1cccc2sc(OC3CN(S(C)(=O)=O)C3)nc12 +450114,COc1cccc2sc(OC3CN(S(C)(=O)=O)C3)nc12,315.04677,[M+H]+,15.0,val,COc1cccc2sc(OC3CN(S(C)(=O)=O)C3)nc12 +450115,COc1cccc2sc(OC3CN(S(C)(=O)=O)C3)nc12,315.04677,[M+H]+,20.0,val,COc1cccc2sc(OC3CN(S(C)(=O)=O)C3)nc12 +450116,COc1cccc2sc(OC3CN(S(C)(=O)=O)C3)nc12,315.04677,[M+H]+,15.0,val,COc1cccc2sc(OC3CN(S(C)(=O)=O)C3)nc12 +450117,COc1cccc2sc(OC3CN(S(C)(=O)=O)C3)nc12,315.04677,[M+H]+,20.0,val,COc1cccc2sc(OC3CN(S(C)(=O)=O)C3)nc12 +450118,COc1cccc2sc(OC3CN(S(C)(=O)=O)C3)nc12,315.04677,[M+H]+,60.0,val,COc1cccc2sc(OC3CN(S(C)(=O)=O)C3)nc12 +450119,Cn1nncc1NS(=O)(=O)c1cc2c(cc1)OCCC2,293.07139,[M-H]-,20.0,val,Cn1nncc1NS(=O)(=O)c1ccc2c(c1)CCCO2 +450120,Cn1nncc1NS(=O)(=O)c1cc2c(cc1)OCCC2,293.07139,[M-H]-,20.0,val,Cn1nncc1NS(=O)(=O)c1ccc2c(c1)CCCO2 +450121,Cn1nncc1NS(=O)(=O)c1cc2c(cc1)OCCC2,293.07139,[M-H]-,60.0,val,Cn1nncc1NS(=O)(=O)c1ccc2c(c1)CCCO2 +450122,Cn1nncc1NS(=O)(=O)c1cc2c(cc1)OCCC2,293.07139,[M-H]-,20.0,val,Cn1nncc1NS(=O)(=O)c1ccc2c(c1)CCCO2 +450123,Cn1nncc1NS(=O)(=O)c1cc2c(cc1)OCCC2,293.07139,[M-H]-,45.0,val,Cn1nncc1NS(=O)(=O)c1ccc2c(c1)CCCO2 +450124,O=S(=O)(NCc1cn(-c2ccc(O)cc2)nn1)C1CC1,293.07139,[M-H]-,20.0,val,O=S(=O)(NCc1cn(-c2ccc(O)cc2)nn1)C1CC1 +450125,O=S(=O)(NCc1cn(-c2ccc(O)cc2)nn1)C1CC1,293.07139,[M-H]-,20.0,val,O=S(=O)(NCc1cn(-c2ccc(O)cc2)nn1)C1CC1 +450126,O=S(=O)(NCc1cn(-c2ccc(O)cc2)nn1)C1CC1,293.07139,[M-H]-,60.0,val,O=S(=O)(NCc1cn(-c2ccc(O)cc2)nn1)C1CC1 +450127,O=S(=O)(NCc1cn(-c2ccc(O)cc2)nn1)C1CC1,293.07139,[M-H]-,30.0,val,O=S(=O)(NCc1cn(-c2ccc(O)cc2)nn1)C1CC1 +450128,O=S(=O)(NCc1cn(-c2ccc(O)cc2)nn1)C1CC1,293.07139,[M-H]-,20.0,val,O=S(=O)(NCc1cn(-c2ccc(O)cc2)nn1)C1CC1 +450129,Cn1nncc1NS(=O)(=O)c1cc2c(cc1)OCCC2,295.08594,[M+H]+,20.0,val,Cn1nncc1NS(=O)(=O)c1ccc2c(c1)CCCO2 +450130,Cn1nncc1NS(=O)(=O)c1cc2c(cc1)OCCC2,295.08594,[M+H]+,20.0,val,Cn1nncc1NS(=O)(=O)c1ccc2c(c1)CCCO2 +450131,Cn1nncc1NS(=O)(=O)c1cc2c(cc1)OCCC2,295.08594,[M+H]+,60.0,val,Cn1nncc1NS(=O)(=O)c1ccc2c(c1)CCCO2 +450132,Cn1nncc1NS(=O)(=O)c1cc2c(cc1)OCCC2,295.08594,[M+H]+,20.0,val,Cn1nncc1NS(=O)(=O)c1ccc2c(c1)CCCO2 +450133,Cn1nncc1NS(=O)(=O)c1cc2c(cc1)OCCC2,295.08594,[M+H]+,45.0,val,Cn1nncc1NS(=O)(=O)c1ccc2c(c1)CCCO2 +450134,O=S(=O)(NCc1cn(-c2ccc(O)cc2)nn1)C1CC1,295.08594,[M+H]+,20.0,val,O=S(=O)(NCc1cn(-c2ccc(O)cc2)nn1)C1CC1 +450135,O=S(=O)(NCc1cn(-c2ccc(O)cc2)nn1)C1CC1,295.08594,[M+H]+,20.0,val,O=S(=O)(NCc1cn(-c2ccc(O)cc2)nn1)C1CC1 +450136,O=S(=O)(NCc1cn(-c2ccc(O)cc2)nn1)C1CC1,295.08594,[M+H]+,60.0,val,O=S(=O)(NCc1cn(-c2ccc(O)cc2)nn1)C1CC1 +450137,O=S(=O)(NCc1cn(-c2ccc(O)cc2)nn1)C1CC1,295.08594,[M+H]+,30.0,val,O=S(=O)(NCc1cn(-c2ccc(O)cc2)nn1)C1CC1 +450138,O=S(=O)(NCc1cn(-c2ccc(O)cc2)nn1)C1CC1,295.08594,[M+H]+,20.0,val,O=S(=O)(NCc1cn(-c2ccc(O)cc2)nn1)C1CC1 +450139,O=C(O)c1ccc(S(=O)(=O)C2CCCC2)cc1,253.054,[M-H]-,20.0,val,O=C(O)c1ccc(S(=O)(=O)C2CCCC2)cc1 +450140,O=C(O)c1ccc(S(=O)(=O)C2CCCC2)cc1,253.054,[M-H]-,20.0,val,O=C(O)c1ccc(S(=O)(=O)C2CCCC2)cc1 +450141,O=C(O)c1ccc(S(=O)(=O)C2CCCC2)cc1,253.054,[M-H]-,60.0,val,O=C(O)c1ccc(S(=O)(=O)C2CCCC2)cc1 +450142,O=C(O)c1ccc(S(=O)(=O)C2CCCC2)cc1,253.054,[M-H]-,30.0,val,O=C(O)c1ccc(S(=O)(=O)C2CCCC2)cc1 +450143,O=C(O)c1ccc(S(=O)(=O)C2CCCC2)cc1,253.054,[M-H]-,20.0,val,O=C(O)c1ccc(S(=O)(=O)C2CCCC2)cc1 +450144,O=C(O)c1ccc(S(=O)(=O)C2CCCC2)cc1,253.054,[M-H]-,60.0,val,O=C(O)c1ccc(S(=O)(=O)C2CCCC2)cc1 +450145,O=C(O)c1ccc(S(=O)(=O)C2CCCC2)cc1,253.054,[M-H]-,30.0,val,O=C(O)c1ccc(S(=O)(=O)C2CCCC2)cc1 +450146,O=C(O)c1ccc(S(=O)(=O)C2CCCC2)cc1,253.054,[M-H]-,20.0,val,O=C(O)c1ccc(S(=O)(=O)C2CCCC2)cc1 +450147,COc1c(NC(=O)[C@@H]2CCCN2)cc(Cl)cc1,255.08948,[M+H]+,20.0,val,COc1ccc(Cl)cc1NC(=O)[C@@H]1CCCN1 +450148,COc1c(NC(=O)[C@@H]2CCCN2)cc(Cl)cc1,255.08948,[M+H]+,20.0,val,COc1ccc(Cl)cc1NC(=O)[C@@H]1CCCN1 +450149,COc1c(NC(=O)[C@@H]2CCCN2)cc(Cl)cc1,255.08948,[M+H]+,60.0,val,COc1ccc(Cl)cc1NC(=O)[C@@H]1CCCN1 +450150,COc1c(NC(=O)[C@@H]2CCCN2)cc(Cl)cc1,255.08948,[M+H]+,30.0,val,COc1ccc(Cl)cc1NC(=O)[C@@H]1CCCN1 +450151,COc1c(NC(=O)[C@@H]2CCCN2)cc(Cl)cc1,255.08948,[M+H]+,20.0,val,COc1ccc(Cl)cc1NC(=O)[C@@H]1CCCN1 +450152,O=C(O)Cn1cc(NC(=O)C2CCC(F)(F)CC2)cn1,286.10087,[M-H]-,20.0,val,O=C(O)Cn1cc(NC(=O)C2CCC(F)(F)CC2)cn1 +450153,O=C(O)Cn1cc(NC(=O)C2CCC(F)(F)CC2)cn1,286.10087,[M-H]-,20.0,val,O=C(O)Cn1cc(NC(=O)C2CCC(F)(F)CC2)cn1 +450154,O=C(O)Cn1cc(NC(=O)C2CCC(F)(F)CC2)cn1,286.10087,[M-H]-,60.0,val,O=C(O)Cn1cc(NC(=O)C2CCC(F)(F)CC2)cn1 +450155,O=C(O)Cn1cc(NC(=O)C2CCC(F)(F)CC2)cn1,286.10087,[M-H]-,30.0,val,O=C(O)Cn1cc(NC(=O)C2CCC(F)(F)CC2)cn1 +450156,O=C(O)Cn1cc(NC(=O)C2CCC(F)(F)CC2)cn1,286.10087,[M-H]-,20.0,val,O=C(O)Cn1cc(NC(=O)C2CCC(F)(F)CC2)cn1 +450157,O=C(O)Cn1cc(NC(=O)C2CCC(F)(F)CC2)cn1,286.10087,[M-H]-,60.0,val,O=C(O)Cn1cc(NC(=O)C2CCC(F)(F)CC2)cn1 +450158,O=C(O)Cn1cc(NC(=O)C2CCC(F)(F)CC2)cn1,286.10087,[M-H]-,30.0,val,O=C(O)Cn1cc(NC(=O)C2CCC(F)(F)CC2)cn1 +450159,O=C(O)Cn1cc(NC(=O)C2CCC(F)(F)CC2)cn1,286.10087,[M-H]-,20.0,val,O=C(O)Cn1cc(NC(=O)C2CCC(F)(F)CC2)cn1 +450160,O=C(O)Cn1cc(NC(=O)C2CCC(F)(F)CC2)cn1,288.11542,[M+H]+,20.0,val,O=C(O)Cn1cc(NC(=O)C2CCC(F)(F)CC2)cn1 +450161,O=C(O)Cn1cc(NC(=O)C2CCC(F)(F)CC2)cn1,288.11542,[M+H]+,20.0,val,O=C(O)Cn1cc(NC(=O)C2CCC(F)(F)CC2)cn1 +450162,O=C(O)Cn1cc(NC(=O)C2CCC(F)(F)CC2)cn1,288.11542,[M+H]+,60.0,val,O=C(O)Cn1cc(NC(=O)C2CCC(F)(F)CC2)cn1 +450163,O=C(O)Cn1cc(NC(=O)C2CCC(F)(F)CC2)cn1,288.11542,[M+H]+,30.0,val,O=C(O)Cn1cc(NC(=O)C2CCC(F)(F)CC2)cn1 +450164,O=C(O)Cn1cc(NC(=O)C2CCC(F)(F)CC2)cn1,288.11542,[M+H]+,20.0,val,O=C(O)Cn1cc(NC(=O)C2CCC(F)(F)CC2)cn1 +450165,Cn1c(=O)cc(N2CC[C@H](NC(=O)OCC(F)(F)F)C2)[nH]c1=O,335.09726,[M-H]-,20.0,val,Cn1c(=O)cc(N2CC[C@H](NC(=O)OCC(F)(F)F)C2)[nH]c1=O +450166,Cn1c(=O)cc(N2CC[C@H](NC(=O)OCC(F)(F)F)C2)[nH]c1=O,335.09726,[M-H]-,20.0,val,Cn1c(=O)cc(N2CC[C@H](NC(=O)OCC(F)(F)F)C2)[nH]c1=O +450167,Cn1c(=O)cc(N2CC[C@H](NC(=O)OCC(F)(F)F)C2)[nH]c1=O,335.09726,[M-H]-,60.0,val,Cn1c(=O)cc(N2CC[C@H](NC(=O)OCC(F)(F)F)C2)[nH]c1=O +450168,Cn1c(=O)cc(N2CC[C@H](NC(=O)OCC(F)(F)F)C2)[nH]c1=O,335.09726,[M-H]-,15.0,val,Cn1c(=O)cc(N2CC[C@H](NC(=O)OCC(F)(F)F)C2)[nH]c1=O +450169,Cn1c(=O)cc(N2CC[C@H](NC(=O)OCC(F)(F)F)C2)[nH]c1=O,335.09726,[M-H]-,20.0,val,Cn1c(=O)cc(N2CC[C@H](NC(=O)OCC(F)(F)F)C2)[nH]c1=O +450170,Cn1c(=O)cc(N2CC[C@H](NC(=O)OCC(F)(F)F)C2)[nH]c1=O,337.11182,[M+H]+,20.0,val,Cn1c(=O)cc(N2CC[C@H](NC(=O)OCC(F)(F)F)C2)[nH]c1=O +450171,Cn1c(=O)cc(N2CC[C@H](NC(=O)OCC(F)(F)F)C2)[nH]c1=O,337.11182,[M+H]+,20.0,val,Cn1c(=O)cc(N2CC[C@H](NC(=O)OCC(F)(F)F)C2)[nH]c1=O +450172,Cn1c(=O)cc(N2CC[C@H](NC(=O)OCC(F)(F)F)C2)[nH]c1=O,337.11182,[M+H]+,30.0,val,Cn1c(=O)cc(N2CC[C@H](NC(=O)OCC(F)(F)F)C2)[nH]c1=O +450173,Cn1c(=O)cc(N2CC[C@H](NC(=O)OCC(F)(F)F)C2)[nH]c1=O,337.11182,[M+H]+,60.0,val,Cn1c(=O)cc(N2CC[C@H](NC(=O)OCC(F)(F)F)C2)[nH]c1=O +450174,Cn1c(=O)cc(N2CC[C@H](NC(=O)OCC(F)(F)F)C2)[nH]c1=O,337.11182,[M+H]+,15.0,val,Cn1c(=O)cc(N2CC[C@H](NC(=O)OCC(F)(F)F)C2)[nH]c1=O +450175,Cn1c(=O)cc(N2CC[C@H](NC(=O)OCC(F)(F)F)C2)[nH]c1=O,337.11182,[M+H]+,20.0,val,Cn1c(=O)cc(N2CC[C@H](NC(=O)OCC(F)(F)F)C2)[nH]c1=O +450176,Cn1c(=O)cc(N2CC[C@H](NC(=O)OCC(F)(F)F)C2)[nH]c1=O,337.11182,[M+H]+,60.0,val,Cn1c(=O)cc(N2CC[C@H](NC(=O)OCC(F)(F)F)C2)[nH]c1=O +450177,Cn1c(=O)cc(N2CC[C@H](NC(=O)OCC(F)(F)F)C2)[nH]c1=O,337.11182,[M+H]+,20.0,val,Cn1c(=O)cc(N2CC[C@H](NC(=O)OCC(F)(F)F)C2)[nH]c1=O +450178,CCc1c(F)c(NCc2c(C)nc(C)s2)ncn1,267.10742,[M+H]+,20.0,val,CCc1ncnc(NCc2sc(C)nc2C)c1F +450179,CCc1c(F)c(NCc2c(C)nc(C)s2)ncn1,267.10742,[M+H]+,20.0,val,CCc1ncnc(NCc2sc(C)nc2C)c1F +450180,CCc1c(F)c(NCc2c(C)nc(C)s2)ncn1,267.10742,[M+H]+,60.0,val,CCc1ncnc(NCc2sc(C)nc2C)c1F +450181,CCc1c(F)c(NCc2c(C)nc(C)s2)ncn1,267.10742,[M+H]+,30.0,val,CCc1ncnc(NCc2sc(C)nc2C)c1F +450182,CCc1c(F)c(NCc2c(C)nc(C)s2)ncn1,267.10742,[M+H]+,20.0,val,CCc1ncnc(NCc2sc(C)nc2C)c1F +450183,CCc1c(F)c(NCc2c(C)nc(C)s2)ncn1,267.10742,[M+H]+,60.0,val,CCc1ncnc(NCc2sc(C)nc2C)c1F +450184,CCc1c(F)c(NCc2c(C)nc(C)s2)ncn1,267.10742,[M+H]+,30.0,val,CCc1ncnc(NCc2sc(C)nc2C)c1F +450185,CCc1c(F)c(NCc2c(C)nc(C)s2)ncn1,267.10742,[M+H]+,20.0,val,CCc1ncnc(NCc2sc(C)nc2C)c1F +450186,CN(c1nccnc1)S(=O)(=O)c1cn(C2CCC2)nc1,294.10192,[M+H]+,20.0,val,CN(c1cnccn1)S(=O)(=O)c1cnn(C2CCC2)c1 +450187,CN(c1nccnc1)S(=O)(=O)c1cn(C2CCC2)nc1,294.10192,[M+H]+,20.0,val,CN(c1cnccn1)S(=O)(=O)c1cnn(C2CCC2)c1 +450188,CN(c1nccnc1)S(=O)(=O)c1cn(C2CCC2)nc1,294.10192,[M+H]+,30.0,val,CN(c1cnccn1)S(=O)(=O)c1cnn(C2CCC2)c1 +450189,CN(c1nccnc1)S(=O)(=O)c1cn(C2CCC2)nc1,294.10192,[M+H]+,60.0,val,CN(c1cnccn1)S(=O)(=O)c1cnn(C2CCC2)c1 +450190,CN(c1nccnc1)S(=O)(=O)c1cn(C2CCC2)nc1,294.10192,[M+H]+,20.0,val,CN(c1cnccn1)S(=O)(=O)c1cnn(C2CCC2)c1 +450191,CN(c1nccnc1)S(=O)(=O)c1cn(C2CCC2)nc1,294.10192,[M+H]+,45.0,val,CN(c1cnccn1)S(=O)(=O)c1cnn(C2CCC2)c1 +450192,CN(c1nccnc1)S(=O)(=O)c1cn(C2CCC2)nc1,294.10192,[M+H]+,60.0,val,CN(c1cnccn1)S(=O)(=O)c1cnn(C2CCC2)c1 +450193,CN(c1nccnc1)S(=O)(=O)c1cn(C2CCC2)nc1,294.10192,[M+H]+,20.0,val,CN(c1cnccn1)S(=O)(=O)c1cnn(C2CCC2)c1 +450194,O=C(NCc1nc(=O)[nH][nH]1)c1coc(C2CCCC2)n1,276.11021,[M-H]-,20.0,val,O=C(NCc1nc(=O)[nH][nH]1)c1coc(C2CCCC2)n1 +450195,O=C(NCc1nc(=O)[nH][nH]1)c1coc(C2CCCC2)n1,276.11021,[M-H]-,20.0,val,O=C(NCc1nc(=O)[nH][nH]1)c1coc(C2CCCC2)n1 +450196,O=C(NCc1nc(=O)[nH][nH]1)c1coc(C2CCCC2)n1,276.11021,[M-H]-,60.0,val,O=C(NCc1nc(=O)[nH][nH]1)c1coc(C2CCCC2)n1 +450197,O=C(NCc1nc(=O)[nH][nH]1)c1coc(C2CCCC2)n1,276.11021,[M-H]-,30.0,val,O=C(NCc1nc(=O)[nH][nH]1)c1coc(C2CCCC2)n1 +450198,O=C(NCc1nc(=O)[nH][nH]1)c1coc(C2CCCC2)n1,276.11021,[M-H]-,20.0,val,O=C(NCc1nc(=O)[nH][nH]1)c1coc(C2CCCC2)n1 +450199,O=C(NCc1nc(=O)[nH][nH]1)c1coc(C2CCCC2)n1,276.11021,[M-H]-,60.0,val,O=C(NCc1nc(=O)[nH][nH]1)c1coc(C2CCCC2)n1 +450200,O=C(NCc1nc(=O)[nH][nH]1)c1coc(C2CCCC2)n1,276.11021,[M-H]-,30.0,val,O=C(NCc1nc(=O)[nH][nH]1)c1coc(C2CCCC2)n1 +450201,O=C(NCc1nc(=O)[nH][nH]1)c1coc(C2CCCC2)n1,276.11021,[M-H]-,20.0,val,O=C(NCc1nc(=O)[nH][nH]1)c1coc(C2CCCC2)n1 +450202,O=C(Cc1ccn[nH]1)N1CCC(c2n[nH]c(=O)o2)CC1,276.11021,[M-H]-,20.0,val,O=C(Cc1ccn[nH]1)N1CCC(c2n[nH]c(=O)o2)CC1 +450203,O=C(Cc1ccn[nH]1)N1CCC(c2n[nH]c(=O)o2)CC1,276.11021,[M-H]-,20.0,val,O=C(Cc1ccn[nH]1)N1CCC(c2n[nH]c(=O)o2)CC1 +450204,O=C(Cc1ccn[nH]1)N1CCC(c2n[nH]c(=O)o2)CC1,276.11021,[M-H]-,60.0,val,O=C(Cc1ccn[nH]1)N1CCC(c2n[nH]c(=O)o2)CC1 +450205,O=C(Cc1ccn[nH]1)N1CCC(c2n[nH]c(=O)o2)CC1,276.11021,[M-H]-,30.0,val,O=C(Cc1ccn[nH]1)N1CCC(c2n[nH]c(=O)o2)CC1 +450206,O=C(Cc1ccn[nH]1)N1CCC(c2n[nH]c(=O)o2)CC1,276.11021,[M-H]-,20.0,val,O=C(Cc1ccn[nH]1)N1CCC(c2n[nH]c(=O)o2)CC1 +450207,CC1CN(C(=O)c2nccnc2C(N)=O)CC(=O)N1C,278.12476,[M+H]+,20.0,val,CC1CN(C(=O)c2nccnc2C(N)=O)CC(=O)N1C +450208,CC1CN(C(=O)c2nccnc2C(N)=O)CC(=O)N1C,278.12476,[M+H]+,20.0,val,CC1CN(C(=O)c2nccnc2C(N)=O)CC(=O)N1C +450209,CC1CN(C(=O)c2nccnc2C(N)=O)CC(=O)N1C,278.12476,[M+H]+,60.0,val,CC1CN(C(=O)c2nccnc2C(N)=O)CC(=O)N1C +450210,CC1CN(C(=O)c2nccnc2C(N)=O)CC(=O)N1C,278.12476,[M+H]+,15.0,val,CC1CN(C(=O)c2nccnc2C(N)=O)CC(=O)N1C +450211,CC1CN(C(=O)c2nccnc2C(N)=O)CC(=O)N1C,278.12476,[M+H]+,20.0,val,CC1CN(C(=O)c2nccnc2C(N)=O)CC(=O)N1C +450212,O=C(Cc1ccn[nH]1)N1CCC(c2n[nH]c(=O)o2)CC1,278.12476,[M+H]+,20.0,val,O=C(Cc1ccn[nH]1)N1CCC(c2n[nH]c(=O)o2)CC1 +450213,O=C(Cc1ccn[nH]1)N1CCC(c2n[nH]c(=O)o2)CC1,278.12476,[M+H]+,20.0,val,O=C(Cc1ccn[nH]1)N1CCC(c2n[nH]c(=O)o2)CC1 +450214,O=C(Cc1ccn[nH]1)N1CCC(c2n[nH]c(=O)o2)CC1,278.12476,[M+H]+,60.0,val,O=C(Cc1ccn[nH]1)N1CCC(c2n[nH]c(=O)o2)CC1 +450215,O=C(Cc1ccn[nH]1)N1CCC(c2n[nH]c(=O)o2)CC1,278.12476,[M+H]+,30.0,val,O=C(Cc1ccn[nH]1)N1CCC(c2n[nH]c(=O)o2)CC1 +450216,O=C(Cc1ccn[nH]1)N1CCC(c2n[nH]c(=O)o2)CC1,278.12476,[M+H]+,20.0,val,O=C(Cc1ccn[nH]1)N1CCC(c2n[nH]c(=O)o2)CC1 +450217,O=C(NCc1nc(=O)[nH][nH]1)c1coc(C2CCCC2)n1,278.12476,[M+H]+,20.0,val,O=C(NCc1nc(=O)[nH][nH]1)c1coc(C2CCCC2)n1 +450218,O=C(NCc1nc(=O)[nH][nH]1)c1coc(C2CCCC2)n1,278.12476,[M+H]+,20.0,val,O=C(NCc1nc(=O)[nH][nH]1)c1coc(C2CCCC2)n1 +450219,O=C(NCc1nc(=O)[nH][nH]1)c1coc(C2CCCC2)n1,278.12476,[M+H]+,60.0,val,O=C(NCc1nc(=O)[nH][nH]1)c1coc(C2CCCC2)n1 +450220,O=C(NCc1nc(=O)[nH][nH]1)c1coc(C2CCCC2)n1,278.12476,[M+H]+,30.0,val,O=C(NCc1nc(=O)[nH][nH]1)c1coc(C2CCCC2)n1 +450221,O=C(NCc1nc(=O)[nH][nH]1)c1coc(C2CCCC2)n1,278.12476,[M+H]+,20.0,val,O=C(NCc1nc(=O)[nH][nH]1)c1coc(C2CCCC2)n1 +450222,C=C1[C@H](CO)[C@@H](O)C[C@@H]1n1cnc2c1[nH]c(N)nc2=O,276.11021,[M-H]-,20.0,val,C=C1[C@H](CO)[C@@H](O)C[C@@H]1n1cnc2c(=O)nc(N)[nH]c21 +450223,C=C1[C@H](CO)[C@@H](O)C[C@@H]1n1cnc2c1[nH]c(N)nc2=O,276.11021,[M-H]-,20.0,val,C=C1[C@H](CO)[C@@H](O)C[C@@H]1n1cnc2c(=O)nc(N)[nH]c21 +450224,C=C1[C@H](CO)[C@@H](O)C[C@@H]1n1cnc2c1[nH]c(N)nc2=O,276.11021,[M-H]-,60.0,val,C=C1[C@H](CO)[C@@H](O)C[C@@H]1n1cnc2c(=O)nc(N)[nH]c21 +450225,C=C1[C@H](CO)[C@@H](O)C[C@@H]1n1cnc2c1[nH]c(N)nc2=O,276.11021,[M-H]-,30.0,val,C=C1[C@H](CO)[C@@H](O)C[C@@H]1n1cnc2c(=O)nc(N)[nH]c21 +450226,C=C1[C@H](CO)[C@@H](O)C[C@@H]1n1cnc2c1[nH]c(N)nc2=O,276.11021,[M-H]-,20.0,val,C=C1[C@H](CO)[C@@H](O)C[C@@H]1n1cnc2c(=O)nc(N)[nH]c21 +450227,C=C1[C@H](CO)[C@@H](O)C[C@@H]1n1cnc2c1[nH]c(N)nc2=O,278.12476,[M+H]+,20.0,val,C=C1[C@H](CO)[C@@H](O)C[C@@H]1n1cnc2c(=O)nc(N)[nH]c21 +450228,C=C1[C@H](CO)[C@@H](O)C[C@@H]1n1cnc2c1[nH]c(N)nc2=O,278.12476,[M+H]+,20.0,val,C=C1[C@H](CO)[C@@H](O)C[C@@H]1n1cnc2c(=O)nc(N)[nH]c21 +450229,C=C1[C@H](CO)[C@@H](O)C[C@@H]1n1cnc2c1[nH]c(N)nc2=O,278.12476,[M+H]+,60.0,val,C=C1[C@H](CO)[C@@H](O)C[C@@H]1n1cnc2c(=O)nc(N)[nH]c21 +450230,C=C1[C@H](CO)[C@@H](O)C[C@@H]1n1cnc2c1[nH]c(N)nc2=O,278.12476,[M+H]+,30.0,val,C=C1[C@H](CO)[C@@H](O)C[C@@H]1n1cnc2c(=O)nc(N)[nH]c21 +450231,C=C1[C@H](CO)[C@@H](O)C[C@@H]1n1cnc2c1[nH]c(N)nc2=O,278.12476,[M+H]+,20.0,val,C=C1[C@H](CO)[C@@H](O)C[C@@H]1n1cnc2c(=O)nc(N)[nH]c21 +450232,C=C1[C@H](CO)[C@@H](O)C[C@@H]1n1cnc2c1[nH]c(N)nc2=O,276.11021,[M-H]-,20.0,val,C=C1[C@H](CO)[C@@H](O)C[C@@H]1n1cnc2c(=O)nc(N)[nH]c21 +450233,C=C1[C@H](CO)[C@@H](O)C[C@@H]1n1cnc2c1[nH]c(N)nc2=O,276.11021,[M-H]-,20.0,val,C=C1[C@H](CO)[C@@H](O)C[C@@H]1n1cnc2c(=O)nc(N)[nH]c21 +450234,C=C1[C@H](CO)[C@@H](O)C[C@@H]1n1cnc2c1[nH]c(N)nc2=O,276.11021,[M-H]-,60.0,val,C=C1[C@H](CO)[C@@H](O)C[C@@H]1n1cnc2c(=O)nc(N)[nH]c21 +450235,C=C1[C@H](CO)[C@@H](O)C[C@@H]1n1cnc2c1[nH]c(N)nc2=O,276.11021,[M-H]-,30.0,val,C=C1[C@H](CO)[C@@H](O)C[C@@H]1n1cnc2c(=O)nc(N)[nH]c21 +450236,C=C1[C@H](CO)[C@@H](O)C[C@@H]1n1cnc2c1[nH]c(N)nc2=O,276.11021,[M-H]-,20.0,val,C=C1[C@H](CO)[C@@H](O)C[C@@H]1n1cnc2c(=O)nc(N)[nH]c21 +450237,C=C1[C@H](CO)[C@@H](O)C[C@@H]1n1cnc2c1[nH]c(N)nc2=O,278.12476,[M+H]+,20.0,val,C=C1[C@H](CO)[C@@H](O)C[C@@H]1n1cnc2c(=O)nc(N)[nH]c21 +450238,C=C1[C@H](CO)[C@@H](O)C[C@@H]1n1cnc2c1[nH]c(N)nc2=O,278.12476,[M+H]+,20.0,val,C=C1[C@H](CO)[C@@H](O)C[C@@H]1n1cnc2c(=O)nc(N)[nH]c21 +450239,C=C1[C@H](CO)[C@@H](O)C[C@@H]1n1cnc2c1[nH]c(N)nc2=O,278.12476,[M+H]+,60.0,val,C=C1[C@H](CO)[C@@H](O)C[C@@H]1n1cnc2c(=O)nc(N)[nH]c21 +450240,C=C1[C@H](CO)[C@@H](O)C[C@@H]1n1cnc2c1[nH]c(N)nc2=O,278.12476,[M+H]+,30.0,val,C=C1[C@H](CO)[C@@H](O)C[C@@H]1n1cnc2c(=O)nc(N)[nH]c21 +450241,C=C1[C@H](CO)[C@@H](O)C[C@@H]1n1cnc2c1[nH]c(N)nc2=O,278.12476,[M+H]+,20.0,val,C=C1[C@H](CO)[C@@H](O)C[C@@H]1n1cnc2c(=O)nc(N)[nH]c21 +450242,C=C1[C@H](CO)[C@@H](O)C[C@@H]1n1cnc2c1[nH]c(N)nc2=O,278.12476,[M+H]+,60.0,val,C=C1[C@H](CO)[C@@H](O)C[C@@H]1n1cnc2c(=O)nc(N)[nH]c21 +450243,C=C1[C@H](CO)[C@@H](O)C[C@@H]1n1cnc2c1[nH]c(N)nc2=O,278.12476,[M+H]+,30.0,val,C=C1[C@H](CO)[C@@H](O)C[C@@H]1n1cnc2c(=O)nc(N)[nH]c21 +450244,C=C1[C@H](CO)[C@@H](O)C[C@@H]1n1cnc2c1[nH]c(N)nc2=O,278.12476,[M+H]+,20.0,val,C=C1[C@H](CO)[C@@H](O)C[C@@H]1n1cnc2c(=O)nc(N)[nH]c21 +450245,Cc1c(C(=O)NC2CCC(C(=O)O)C2)occ1,236.09283,[M-H]-,20.0,val,Cc1ccoc1C(=O)NC1CCC(C(=O)O)C1 +450246,Cc1c(C(=O)NC2CCC(C(=O)O)C2)occ1,236.09283,[M-H]-,20.0,val,Cc1ccoc1C(=O)NC1CCC(C(=O)O)C1 +450247,Cc1c(C(=O)NC2CCC(C(=O)O)C2)occ1,236.09283,[M-H]-,60.0,val,Cc1ccoc1C(=O)NC1CCC(C(=O)O)C1 +450248,Cc1c(C(=O)NC2CCC(C(=O)O)C2)occ1,236.09283,[M-H]-,30.0,val,Cc1ccoc1C(=O)NC1CCC(C(=O)O)C1 +450249,Cc1c(C(=O)NC2CCC(C(=O)O)C2)occ1,236.09283,[M-H]-,20.0,val,Cc1ccoc1C(=O)NC1CCC(C(=O)O)C1 +450250,Cc1c(C(=O)NC2CCC(C(=O)O)C2)occ1,236.09283,[M-H]-,60.0,val,Cc1ccoc1C(=O)NC1CCC(C(=O)O)C1 +450251,Cc1c(C(=O)NC2CCC(C(=O)O)C2)occ1,236.09283,[M-H]-,30.0,val,Cc1ccoc1C(=O)NC1CCC(C(=O)O)C1 +450252,Cc1c(C(=O)NC2CCC(C(=O)O)C2)occ1,236.09283,[M-H]-,20.0,val,Cc1ccoc1C(=O)NC1CCC(C(=O)O)C1 +450253,Cc1ccc(C(=O)N2CCC(C)(C(=O)O)C2)o1,236.09283,[M-H]-,20.0,val,Cc1ccc(C(=O)N2CCC(C)(C(=O)O)C2)o1 +450254,Cc1ccc(C(=O)N2CCC(C)(C(=O)O)C2)o1,236.09283,[M-H]-,20.0,val,Cc1ccc(C(=O)N2CCC(C)(C(=O)O)C2)o1 +450255,Cc1ccc(C(=O)N2CCC(C)(C(=O)O)C2)o1,236.09283,[M-H]-,30.0,val,Cc1ccc(C(=O)N2CCC(C)(C(=O)O)C2)o1 +450256,Cc1ccc(C(=O)N2CCC(C)(C(=O)O)C2)o1,236.09283,[M-H]-,20.0,val,Cc1ccc(C(=O)N2CCC(C)(C(=O)O)C2)o1 +450257,Cc1c(C(=O)NC2(C(=O)O)CCCC2)cco1,236.09283,[M-H]-,20.0,val,Cc1occc1C(=O)NC1(C(=O)O)CCCC1 +450258,Cc1c(C(=O)NC2(C(=O)O)CCCC2)cco1,236.09283,[M-H]-,20.0,val,Cc1occc1C(=O)NC1(C(=O)O)CCCC1 +450259,Cc1c(C(=O)NC2(C(=O)O)CCCC2)cco1,236.09283,[M-H]-,60.0,val,Cc1occc1C(=O)NC1(C(=O)O)CCCC1 +450260,Cc1c(C(=O)NC2(C(=O)O)CCCC2)cco1,236.09283,[M-H]-,30.0,val,Cc1occc1C(=O)NC1(C(=O)O)CCCC1 +450261,Cc1c(C(=O)NC2(C(=O)O)CCCC2)cco1,236.09283,[M-H]-,20.0,val,Cc1occc1C(=O)NC1(C(=O)O)CCCC1 +450262,Cc1c(C(=O)NC2(C(=O)O)CCCC2)cco1,236.09283,[M-H]-,30.0,val,Cc1occc1C(=O)NC1(C(=O)O)CCCC1 +450263,Cc1c(C(=O)NC2(C(=O)O)CCCC2)cco1,236.09283,[M-H]-,20.0,val,Cc1occc1C(=O)NC1(C(=O)O)CCCC1 +450264,COC1(c2ncc(C(=O)O)cc2)CCOCC1,236.09283,[M-H]-,20.0,val,COC1(c2ccc(C(=O)O)cn2)CCOCC1 +450265,COC1(c2ncc(C(=O)O)cc2)CCOCC1,236.09283,[M-H]-,20.0,val,COC1(c2ccc(C(=O)O)cn2)CCOCC1 +450266,COC1(c2ncc(C(=O)O)cc2)CCOCC1,236.09283,[M-H]-,60.0,val,COC1(c2ccc(C(=O)O)cn2)CCOCC1 +450267,COC1(c2ncc(C(=O)O)cc2)CCOCC1,236.09283,[M-H]-,30.0,val,COC1(c2ccc(C(=O)O)cn2)CCOCC1 +450268,COC1(c2ncc(C(=O)O)cc2)CCOCC1,236.09283,[M-H]-,20.0,val,COC1(c2ccc(C(=O)O)cn2)CCOCC1 +450269,COC1(c2ncc(C(=O)O)cc2)CCOCC1,236.09283,[M-H]-,30.0,val,COC1(c2ccc(C(=O)O)cn2)CCOCC1 +450270,COC1(c2ncc(C(=O)O)cc2)CCOCC1,236.09283,[M-H]-,20.0,val,COC1(c2ccc(C(=O)O)cn2)CCOCC1 +450271,COC1(c2ncc(C(=O)O)cc2)CCOCC1,238.10738,[M+H]+,20.0,val,COC1(c2ccc(C(=O)O)cn2)CCOCC1 +450272,COC1(c2ncc(C(=O)O)cc2)CCOCC1,238.10738,[M+H]+,20.0,val,COC1(c2ccc(C(=O)O)cn2)CCOCC1 +450273,COC1(c2ncc(C(=O)O)cc2)CCOCC1,238.10738,[M+H]+,60.0,val,COC1(c2ccc(C(=O)O)cn2)CCOCC1 +450274,COC1(c2ncc(C(=O)O)cc2)CCOCC1,238.10738,[M+H]+,15.0,val,COC1(c2ccc(C(=O)O)cn2)CCOCC1 +450275,COC1(c2ncc(C(=O)O)cc2)CCOCC1,238.10738,[M+H]+,20.0,val,COC1(c2ccc(C(=O)O)cn2)CCOCC1 +450276,COC1(c2ncc(C(=O)O)cc2)CCOCC1,238.10738,[M+H]+,60.0,val,COC1(c2ccc(C(=O)O)cn2)CCOCC1 +450277,COC1(c2ncc(C(=O)O)cc2)CCOCC1,238.10738,[M+H]+,15.0,val,COC1(c2ccc(C(=O)O)cn2)CCOCC1 +450278,COC1(c2ncc(C(=O)O)cc2)CCOCC1,238.10738,[M+H]+,20.0,val,COC1(c2ccc(C(=O)O)cn2)CCOCC1 +450279,Cc1c(C(=O)NC2CCC(C(=O)O)C2)occ1,220.09682,[M+H-H2O]+,20.0,val,Cc1ccoc1C(=O)NC1CCC(C(=O)O)C1 +450280,Cc1c(C(=O)NC2CCC(C(=O)O)C2)occ1,220.09682,[M+H-H2O]+,20.0,val,Cc1ccoc1C(=O)NC1CCC(C(=O)O)C1 +450281,Cc1c(C(=O)NC2CCC(C(=O)O)C2)occ1,220.09682,[M+H-H2O]+,60.0,val,Cc1ccoc1C(=O)NC1CCC(C(=O)O)C1 +450282,Cc1c(C(=O)NC2CCC(C(=O)O)C2)occ1,220.09682,[M+H-H2O]+,15.0,val,Cc1ccoc1C(=O)NC1CCC(C(=O)O)C1 +450283,Cc1c(C(=O)NC2CCC(C(=O)O)C2)occ1,220.09682,[M+H-H2O]+,20.0,val,Cc1ccoc1C(=O)NC1CCC(C(=O)O)C1 +450284,Cc1c(C(=O)NC2CCC(C(=O)O)C2)occ1,238.10738,[M+H]+,20.0,val,Cc1ccoc1C(=O)NC1CCC(C(=O)O)C1 +450285,Cc1c(C(=O)NC2CCC(C(=O)O)C2)occ1,238.10738,[M+H]+,20.0,val,Cc1ccoc1C(=O)NC1CCC(C(=O)O)C1 +450286,Cc1c(C(=O)NC2CCC(C(=O)O)C2)occ1,238.10738,[M+H]+,15.0,val,Cc1ccoc1C(=O)NC1CCC(C(=O)O)C1 +450287,Cc1c(C(=O)NC2CCC(C(=O)O)C2)occ1,238.10738,[M+H]+,60.0,val,Cc1ccoc1C(=O)NC1CCC(C(=O)O)C1 +450288,Cc1c(C(=O)NC2CCC(C(=O)O)C2)occ1,238.10738,[M+H]+,30.0,val,Cc1ccoc1C(=O)NC1CCC(C(=O)O)C1 +450289,Cc1c(C(=O)NC2CCC(C(=O)O)C2)occ1,238.10738,[M+H]+,20.0,val,Cc1ccoc1C(=O)NC1CCC(C(=O)O)C1 +450290,Cc1c(C(=O)NC2CCC(C(=O)O)C2)occ1,238.10738,[M+H]+,60.0,val,Cc1ccoc1C(=O)NC1CCC(C(=O)O)C1 +450291,Cc1c(C(=O)NC2CCC(C(=O)O)C2)occ1,238.10738,[M+H]+,20.0,val,Cc1ccoc1C(=O)NC1CCC(C(=O)O)C1 +450292,Cc1c(C(=O)NC2CCC(C(=O)O)C2)occ1,260.08933,[M+Na]+,20.0,val,Cc1ccoc1C(=O)NC1CCC(C(=O)O)C1 +450293,Cc1c(C(=O)NC2CCC(C(=O)O)C2)occ1,260.08933,[M+Na]+,20.0,val,Cc1ccoc1C(=O)NC1CCC(C(=O)O)C1 +450294,Cc1c(C(=O)NC2CCC(C(=O)O)C2)occ1,260.08933,[M+Na]+,60.0,val,Cc1ccoc1C(=O)NC1CCC(C(=O)O)C1 +450295,Cc1c(C(=O)NC2CCC(C(=O)O)C2)occ1,260.08933,[M+Na]+,30.0,val,Cc1ccoc1C(=O)NC1CCC(C(=O)O)C1 +450296,Cc1c(C(=O)NC2CCC(C(=O)O)C2)occ1,260.08933,[M+Na]+,20.0,val,Cc1ccoc1C(=O)NC1CCC(C(=O)O)C1 +450297,Cc1ccc(C(=O)N2CCC(C)(C(=O)O)C2)o1,238.10738,[M+H]+,20.0,val,Cc1ccc(C(=O)N2CCC(C)(C(=O)O)C2)o1 +450298,Cc1ccc(C(=O)N2CCC(C)(C(=O)O)C2)o1,238.10738,[M+H]+,20.0,val,Cc1ccc(C(=O)N2CCC(C)(C(=O)O)C2)o1 +450299,Cc1ccc(C(=O)N2CCC(C)(C(=O)O)C2)o1,238.10738,[M+H]+,60.0,val,Cc1ccc(C(=O)N2CCC(C)(C(=O)O)C2)o1 +450300,Cc1ccc(C(=O)N2CCC(C)(C(=O)O)C2)o1,238.10738,[M+H]+,30.0,val,Cc1ccc(C(=O)N2CCC(C)(C(=O)O)C2)o1 +450301,Cc1ccc(C(=O)N2CCC(C)(C(=O)O)C2)o1,238.10738,[M+H]+,20.0,val,Cc1ccc(C(=O)N2CCC(C)(C(=O)O)C2)o1 +450302,Cc1ccc(C(=O)N2CCC(C)(C(=O)O)C2)o1,238.10738,[M+H]+,60.0,val,Cc1ccc(C(=O)N2CCC(C)(C(=O)O)C2)o1 +450303,Cc1ccc(C(=O)N2CCC(C)(C(=O)O)C2)o1,238.10738,[M+H]+,30.0,val,Cc1ccc(C(=O)N2CCC(C)(C(=O)O)C2)o1 +450304,Cc1ccc(C(=O)N2CCC(C)(C(=O)O)C2)o1,238.10738,[M+H]+,20.0,val,Cc1ccc(C(=O)N2CCC(C)(C(=O)O)C2)o1 +450305,Cc1ccc(C(=O)N2CCC(C)(C(=O)O)C2)o1,260.08933,[M+Na]+,20.0,val,Cc1ccc(C(=O)N2CCC(C)(C(=O)O)C2)o1 +450306,Cc1ccc(C(=O)N2CCC(C)(C(=O)O)C2)o1,260.08933,[M+Na]+,20.0,val,Cc1ccc(C(=O)N2CCC(C)(C(=O)O)C2)o1 +450307,Cc1ccc(C(=O)N2CCC(C)(C(=O)O)C2)o1,260.08933,[M+Na]+,60.0,val,Cc1ccc(C(=O)N2CCC(C)(C(=O)O)C2)o1 +450308,Cc1ccc(C(=O)N2CCC(C)(C(=O)O)C2)o1,260.08933,[M+Na]+,30.0,val,Cc1ccc(C(=O)N2CCC(C)(C(=O)O)C2)o1 +450309,Cc1ccc(C(=O)N2CCC(C)(C(=O)O)C2)o1,260.08933,[M+Na]+,20.0,val,Cc1ccc(C(=O)N2CCC(C)(C(=O)O)C2)o1 +450310,Cc1c(C(=O)NC2(C(=O)O)CCCC2)cco1,220.09682,[M+H-H2O]+,20.0,val,Cc1occc1C(=O)NC1(C(=O)O)CCCC1 +450311,Cc1c(C(=O)NC2(C(=O)O)CCCC2)cco1,220.09682,[M+H-H2O]+,20.0,val,Cc1occc1C(=O)NC1(C(=O)O)CCCC1 +450312,Cc1c(C(=O)NC2(C(=O)O)CCCC2)cco1,220.09682,[M+H-H2O]+,60.0,val,Cc1occc1C(=O)NC1(C(=O)O)CCCC1 +450313,Cc1c(C(=O)NC2(C(=O)O)CCCC2)cco1,220.09682,[M+H-H2O]+,30.0,val,Cc1occc1C(=O)NC1(C(=O)O)CCCC1 +450314,Cc1c(C(=O)NC2(C(=O)O)CCCC2)cco1,220.09682,[M+H-H2O]+,20.0,val,Cc1occc1C(=O)NC1(C(=O)O)CCCC1 +450315,Cc1c(C(=O)NC2(C(=O)O)CCCC2)cco1,238.10738,[M+H]+,20.0,val,Cc1occc1C(=O)NC1(C(=O)O)CCCC1 +450316,Cc1c(C(=O)NC2(C(=O)O)CCCC2)cco1,238.10738,[M+H]+,20.0,val,Cc1occc1C(=O)NC1(C(=O)O)CCCC1 +450317,Cc1c(C(=O)NC2(C(=O)O)CCCC2)cco1,238.10738,[M+H]+,60.0,val,Cc1occc1C(=O)NC1(C(=O)O)CCCC1 +450318,Cc1c(C(=O)NC2(C(=O)O)CCCC2)cco1,238.10738,[M+H]+,15.0,val,Cc1occc1C(=O)NC1(C(=O)O)CCCC1 +450319,Cc1c(C(=O)NC2(C(=O)O)CCCC2)cco1,238.10738,[M+H]+,20.0,val,Cc1occc1C(=O)NC1(C(=O)O)CCCC1 +450320,Cc1c(C(=O)NC2(C(=O)O)CCCC2)cco1,238.10738,[M+H]+,60.0,val,Cc1occc1C(=O)NC1(C(=O)O)CCCC1 +450321,Cc1c(C(=O)NC2(C(=O)O)CCCC2)cco1,238.10738,[M+H]+,15.0,val,Cc1occc1C(=O)NC1(C(=O)O)CCCC1 +450322,Cc1c(C(=O)NC2(C(=O)O)CCCC2)cco1,238.10738,[M+H]+,20.0,val,Cc1occc1C(=O)NC1(C(=O)O)CCCC1 +450323,CCOc1c(C(=O)OC)ccc(NC(C)=O)c1,236.09283,[M-H]-,20.0,val,CCOc1cc(NC(C)=O)ccc1C(=O)OC +450324,CCOc1c(C(=O)OC)ccc(NC(C)=O)c1,236.09283,[M-H]-,20.0,val,CCOc1cc(NC(C)=O)ccc1C(=O)OC +450325,CCOc1c(C(=O)OC)ccc(NC(C)=O)c1,236.09283,[M-H]-,60.0,val,CCOc1cc(NC(C)=O)ccc1C(=O)OC +450326,CCOc1c(C(=O)OC)ccc(NC(C)=O)c1,236.09283,[M-H]-,30.0,val,CCOc1cc(NC(C)=O)ccc1C(=O)OC +450327,CCOc1c(C(=O)OC)ccc(NC(C)=O)c1,236.09283,[M-H]-,20.0,val,CCOc1cc(NC(C)=O)ccc1C(=O)OC +450328,CCOc1c(C(=O)OC)ccc(NC(C)=O)c1,236.09283,[M-H]-,60.0,val,CCOc1cc(NC(C)=O)ccc1C(=O)OC +450329,CCOc1c(C(=O)OC)ccc(NC(C)=O)c1,236.09283,[M-H]-,30.0,val,CCOc1cc(NC(C)=O)ccc1C(=O)OC +450330,CCOc1c(C(=O)OC)ccc(NC(C)=O)c1,236.09283,[M-H]-,20.0,val,CCOc1cc(NC(C)=O)ccc1C(=O)OC +450331,CCOc1c(C(=O)OC)ccc(NC(C)=O)c1,238.10738,[M+H]+,20.0,val,CCOc1cc(NC(C)=O)ccc1C(=O)OC +450332,CCOc1c(C(=O)OC)ccc(NC(C)=O)c1,238.10738,[M+H]+,20.0,val,CCOc1cc(NC(C)=O)ccc1C(=O)OC +450333,CCOc1c(C(=O)OC)ccc(NC(C)=O)c1,238.10738,[M+H]+,60.0,val,CCOc1cc(NC(C)=O)ccc1C(=O)OC +450334,CCOc1c(C(=O)OC)ccc(NC(C)=O)c1,238.10738,[M+H]+,15.0,val,CCOc1cc(NC(C)=O)ccc1C(=O)OC +450335,CCOc1c(C(=O)OC)ccc(NC(C)=O)c1,238.10738,[M+H]+,20.0,val,CCOc1cc(NC(C)=O)ccc1C(=O)OC +450336,CCOc1c(C(=O)OC)ccc(NC(C)=O)c1,260.08933,[M+Na]+,20.0,val,CCOc1cc(NC(C)=O)ccc1C(=O)OC +450337,CCOc1c(C(=O)OC)ccc(NC(C)=O)c1,260.08933,[M+Na]+,20.0,val,CCOc1cc(NC(C)=O)ccc1C(=O)OC +450338,CCOc1c(C(=O)OC)ccc(NC(C)=O)c1,260.08933,[M+Na]+,60.0,val,CCOc1cc(NC(C)=O)ccc1C(=O)OC +450339,CCOc1c(C(=O)OC)ccc(NC(C)=O)c1,260.08933,[M+Na]+,30.0,val,CCOc1cc(NC(C)=O)ccc1C(=O)OC +450340,CCOc1c(C(=O)OC)ccc(NC(C)=O)c1,260.08933,[M+Na]+,20.0,val,CCOc1cc(NC(C)=O)ccc1C(=O)OC +450341,COc1ccc(CC(NC(C)=O)C(=O)O)cc1,236.09283,[M-H]-,20.0,val,COc1ccc(CC(NC(C)=O)C(=O)O)cc1 +450342,COc1ccc(CC(NC(C)=O)C(=O)O)cc1,236.09283,[M-H]-,20.0,val,COc1ccc(CC(NC(C)=O)C(=O)O)cc1 +450343,COc1ccc(CC(NC(C)=O)C(=O)O)cc1,236.09283,[M-H]-,60.0,val,COc1ccc(CC(NC(C)=O)C(=O)O)cc1 +450344,COc1ccc(CC(NC(C)=O)C(=O)O)cc1,236.09283,[M-H]-,30.0,val,COc1ccc(CC(NC(C)=O)C(=O)O)cc1 +450345,COc1ccc(CC(NC(C)=O)C(=O)O)cc1,236.09283,[M-H]-,20.0,val,COc1ccc(CC(NC(C)=O)C(=O)O)cc1 +450346,COc1ccc(CC(NC(C)=O)C(=O)O)cc1,238.10738,[M+H]+,20.0,val,COc1ccc(CC(NC(C)=O)C(=O)O)cc1 +450347,COc1ccc(CC(NC(C)=O)C(=O)O)cc1,238.10738,[M+H]+,20.0,val,COc1ccc(CC(NC(C)=O)C(=O)O)cc1 +450348,COc1ccc(CC(NC(C)=O)C(=O)O)cc1,238.10738,[M+H]+,60.0,val,COc1ccc(CC(NC(C)=O)C(=O)O)cc1 +450349,COc1ccc(CC(NC(C)=O)C(=O)O)cc1,238.10738,[M+H]+,15.0,val,COc1ccc(CC(NC(C)=O)C(=O)O)cc1 +450350,COc1ccc(CC(NC(C)=O)C(=O)O)cc1,238.10738,[M+H]+,20.0,val,COc1ccc(CC(NC(C)=O)C(=O)O)cc1 +450351,C[C@H](O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O,236.09283,[M-H]-,20.0,val,C[C@H](O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O +450352,C[C@H](O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O,236.09283,[M-H]-,20.0,val,C[C@H](O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O +450353,C[C@H](O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O,236.09283,[M-H]-,60.0,val,C[C@H](O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O +450354,C[C@H](O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O,236.09283,[M-H]-,30.0,val,C[C@H](O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O +450355,C[C@H](O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O,236.09283,[M-H]-,20.0,val,C[C@H](O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O +450356,C[C@H](O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O,236.09283,[M-H]-,20.0,val,C[C@H](O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O +450357,C[C@H](O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O,236.09283,[M-H]-,30.0,val,C[C@H](O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O +450358,C[C@H](O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O,236.09283,[M-H]-,60.0,val,C[C@H](O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O +450359,C[C@H](O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O,238.10738,[M+H]+,20.0,val,C[C@H](O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O +450360,C[C@H](O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O,238.10738,[M+H]+,20.0,val,C[C@H](O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O +450361,C[C@H](O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O,238.10738,[M+H]+,60.0,val,C[C@H](O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O +450362,C[C@H](O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O,238.10738,[M+H]+,15.0,val,C[C@H](O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O +450363,C[C@H](O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O,238.10738,[M+H]+,20.0,val,C[C@H](O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O +450364,CC(C(=O)O)N(C)S(=O)(=O)c1cc2c(cc1)OCC2,284.05982,[M-H]-,20.0,val,CC(C(=O)O)N(C)S(=O)(=O)c1ccc2c(c1)CCO2 +450365,CC(C(=O)O)N(C)S(=O)(=O)c1cc2c(cc1)OCC2,284.05982,[M-H]-,20.0,val,CC(C(=O)O)N(C)S(=O)(=O)c1ccc2c(c1)CCO2 +450366,CC(C(=O)O)N(C)S(=O)(=O)c1cc2c(cc1)OCC2,284.05982,[M-H]-,60.0,val,CC(C(=O)O)N(C)S(=O)(=O)c1ccc2c(c1)CCO2 +450367,CC(C(=O)O)N(C)S(=O)(=O)c1cc2c(cc1)OCC2,284.05982,[M-H]-,30.0,val,CC(C(=O)O)N(C)S(=O)(=O)c1ccc2c(c1)CCO2 +450368,CC(C(=O)O)N(C)S(=O)(=O)c1cc2c(cc1)OCC2,284.05982,[M-H]-,20.0,val,CC(C(=O)O)N(C)S(=O)(=O)c1ccc2c(c1)CCO2 +450369,CC(C(=O)O)N(C)S(=O)(=O)c1cc2c(cc1)OCC2,284.05982,[M-H]-,60.0,val,CC(C(=O)O)N(C)S(=O)(=O)c1ccc2c(c1)CCO2 +450370,CC(C(=O)O)N(C)S(=O)(=O)c1cc2c(cc1)OCC2,284.05982,[M-H]-,30.0,val,CC(C(=O)O)N(C)S(=O)(=O)c1ccc2c(c1)CCO2 +450371,CC(C(=O)O)N(C)S(=O)(=O)c1cc2c(cc1)OCC2,284.05982,[M-H]-,20.0,val,CC(C(=O)O)N(C)S(=O)(=O)c1ccc2c(c1)CCO2 +450372,O=C(O)c1cccc(CS(=O)(=O)N2CCC(O)C2)c1,284.05982,[M-H]-,20.0,val,O=C(O)c1cccc(CS(=O)(=O)N2CCC(O)C2)c1 +450373,O=C(O)c1cccc(CS(=O)(=O)N2CCC(O)C2)c1,284.05982,[M-H]-,20.0,val,O=C(O)c1cccc(CS(=O)(=O)N2CCC(O)C2)c1 +450374,O=C(O)c1cccc(CS(=O)(=O)N2CCC(O)C2)c1,284.05982,[M-H]-,60.0,val,O=C(O)c1cccc(CS(=O)(=O)N2CCC(O)C2)c1 +450375,O=C(O)c1cccc(CS(=O)(=O)N2CCC(O)C2)c1,284.05982,[M-H]-,30.0,val,O=C(O)c1cccc(CS(=O)(=O)N2CCC(O)C2)c1 +450376,O=C(O)c1cccc(CS(=O)(=O)N2CCC(O)C2)c1,284.05982,[M-H]-,20.0,val,O=C(O)c1cccc(CS(=O)(=O)N2CCC(O)C2)c1 +450377,O=C(O)c1cccc(CS(=O)(=O)N2CCC(O)C2)c1,284.05982,[M-H]-,60.0,val,O=C(O)c1cccc(CS(=O)(=O)N2CCC(O)C2)c1 +450378,O=C(O)c1cccc(CS(=O)(=O)N2CCC(O)C2)c1,284.05982,[M-H]-,30.0,val,O=C(O)c1cccc(CS(=O)(=O)N2CCC(O)C2)c1 +450379,O=C(O)c1cccc(CS(=O)(=O)N2CCC(O)C2)c1,284.05982,[M-H]-,20.0,val,O=C(O)c1cccc(CS(=O)(=O)N2CCC(O)C2)c1 +450380,O=C(O)CC1COCCN1S(=O)(=O)c1ccccc1,284.05982,[M-H]-,20.0,val,O=C(O)CC1COCCN1S(=O)(=O)c1ccccc1 +450381,O=C(O)CC1COCCN1S(=O)(=O)c1ccccc1,284.05982,[M-H]-,20.0,val,O=C(O)CC1COCCN1S(=O)(=O)c1ccccc1 +450382,O=C(O)CC1COCCN1S(=O)(=O)c1ccccc1,284.05982,[M-H]-,60.0,val,O=C(O)CC1COCCN1S(=O)(=O)c1ccccc1 +450383,O=C(O)CC1COCCN1S(=O)(=O)c1ccccc1,284.05982,[M-H]-,15.0,val,O=C(O)CC1COCCN1S(=O)(=O)c1ccccc1 +450384,O=C(O)CC1COCCN1S(=O)(=O)c1ccccc1,284.05982,[M-H]-,20.0,val,O=C(O)CC1COCCN1S(=O)(=O)c1ccccc1 +450385,CC(CNC(=O)c1ccc(S(C)(=O)=O)cc1)C(=O)O,284.05982,[M-H]-,20.0,val,CC(CNC(=O)c1ccc(S(C)(=O)=O)cc1)C(=O)O +450386,CC(CNC(=O)c1ccc(S(C)(=O)=O)cc1)C(=O)O,284.05982,[M-H]-,20.0,val,CC(CNC(=O)c1ccc(S(C)(=O)=O)cc1)C(=O)O +450387,CC(CNC(=O)c1ccc(S(C)(=O)=O)cc1)C(=O)O,284.05982,[M-H]-,60.0,val,CC(CNC(=O)c1ccc(S(C)(=O)=O)cc1)C(=O)O +450388,CC(CNC(=O)c1ccc(S(C)(=O)=O)cc1)C(=O)O,284.05982,[M-H]-,30.0,val,CC(CNC(=O)c1ccc(S(C)(=O)=O)cc1)C(=O)O +450389,CC(CNC(=O)c1ccc(S(C)(=O)=O)cc1)C(=O)O,284.05982,[M-H]-,20.0,val,CC(CNC(=O)c1ccc(S(C)(=O)=O)cc1)C(=O)O +450390,CC(CNC(=O)c1ccc(S(C)(=O)=O)cc1)C(=O)O,284.05982,[M-H]-,60.0,val,CC(CNC(=O)c1ccc(S(C)(=O)=O)cc1)C(=O)O +450391,CC(CNC(=O)c1ccc(S(C)(=O)=O)cc1)C(=O)O,284.05982,[M-H]-,30.0,val,CC(CNC(=O)c1ccc(S(C)(=O)=O)cc1)C(=O)O +450392,CC(CNC(=O)c1ccc(S(C)(=O)=O)cc1)C(=O)O,284.05982,[M-H]-,20.0,val,CC(CNC(=O)c1ccc(S(C)(=O)=O)cc1)C(=O)O +450393,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C([C@H]3CCCO3)S[C@H]12,284.05982,[M-H]-,20.0,val,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C([C@H]3CCCO3)S[C@H]12 +450394,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C([C@H]3CCCO3)S[C@H]12,284.05982,[M-H]-,20.0,val,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C([C@H]3CCCO3)S[C@H]12 +450395,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C([C@H]3CCCO3)S[C@H]12,284.05982,[M-H]-,60.0,val,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C([C@H]3CCCO3)S[C@H]12 +450396,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C([C@H]3CCCO3)S[C@H]12,284.05982,[M-H]-,15.0,val,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C([C@H]3CCCO3)S[C@H]12 +450397,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C([C@H]3CCCO3)S[C@H]12,284.05982,[M-H]-,20.0,val,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C([C@H]3CCCO3)S[C@H]12 +450398,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C([C@H]3CCCO3)S[C@H]12,320.0365,[M+Cl]-,20.0,val,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C([C@H]3CCCO3)S[C@H]12 +450399,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C([C@H]3CCCO3)S[C@H]12,320.0365,[M+Cl]-,20.0,val,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C([C@H]3CCCO3)S[C@H]12 +450400,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C([C@H]3CCCO3)S[C@H]12,320.0365,[M+Cl]-,30.0,val,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C([C@H]3CCCO3)S[C@H]12 +450401,Cn1cc(Br)c(C(=O)N2CCOC3(CCOC3)C2)n1,330.04478,[M+H]+,20.0,val,Cn1cc(Br)c(C(=O)N2CCOC3(CCOC3)C2)n1 +450402,Cn1cc(Br)c(C(=O)N2CCOC3(CCOC3)C2)n1,330.04478,[M+H]+,20.0,val,Cn1cc(Br)c(C(=O)N2CCOC3(CCOC3)C2)n1 +450403,Cn1cc(Br)c(C(=O)N2CCOC3(CCOC3)C2)n1,330.04478,[M+H]+,60.0,val,Cn1cc(Br)c(C(=O)N2CCOC3(CCOC3)C2)n1 +450404,Cn1cc(Br)c(C(=O)N2CCOC3(CCOC3)C2)n1,330.04478,[M+H]+,30.0,val,Cn1cc(Br)c(C(=O)N2CCOC3(CCOC3)C2)n1 +450405,Cn1cc(Br)c(C(=O)N2CCOC3(CCOC3)C2)n1,330.04478,[M+H]+,20.0,val,Cn1cc(Br)c(C(=O)N2CCOC3(CCOC3)C2)n1 +450406,Cn1cc(Br)c(C(=O)N2CCOC3(CCOC3)C2)n1,330.04478,[M+H]+,60.0,val,Cn1cc(Br)c(C(=O)N2CCOC3(CCOC3)C2)n1 +450407,Cn1cc(Br)c(C(=O)N2CCOC3(CCOC3)C2)n1,330.04478,[M+H]+,30.0,val,Cn1cc(Br)c(C(=O)N2CCOC3(CCOC3)C2)n1 +450408,Cn1cc(Br)c(C(=O)N2CCOC3(CCOC3)C2)n1,330.04478,[M+H]+,20.0,val,Cn1cc(Br)c(C(=O)N2CCOC3(CCOC3)C2)n1 +450409,CCOC(=O)N1CCCC(Oc2ncc(Br)cn2)C1,330.04478,[M+H]+,15.0,val,CCOC(=O)N1CCCC(Oc2ncc(Br)cn2)C1 +450410,CCOC(=O)N1CCCC(Oc2ncc(Br)cn2)C1,330.04478,[M+H]+,15.0,val,CCOC(=O)N1CCCC(Oc2ncc(Br)cn2)C1 +450411,CCOC(=O)N1CCCC(Oc2ncc(Br)cn2)C1,330.04478,[M+H]+,20.0,val,CCOC(=O)N1CCCC(Oc2ncc(Br)cn2)C1 +450412,CCOC(=O)N1CCCC(Oc2ncc(Br)cn2)C1,330.04478,[M+H]+,60.0,val,CCOC(=O)N1CCCC(Oc2ncc(Br)cn2)C1 +450413,CCOC(=O)N1CCCC(Oc2ncc(Br)cn2)C1,330.04478,[M+H]+,15.0,val,CCOC(=O)N1CCCC(Oc2ncc(Br)cn2)C1 +450414,Brc1c2OCCOc2c(CNCC2CCOC2)s1,334.0107,[M+H]+,20.0,val,Brc1sc(CNCC2CCOC2)c2c1OCCO2 +450415,Brc1c2OCCOc2c(CNCC2CCOC2)s1,334.0107,[M+H]+,20.0,val,Brc1sc(CNCC2CCOC2)c2c1OCCO2 +450416,Brc1c2OCCOc2c(CNCC2CCOC2)s1,334.0107,[M+H]+,60.0,val,Brc1sc(CNCC2CCOC2)c2c1OCCO2 +450417,Brc1c2OCCOc2c(CNCC2CCOC2)s1,334.0107,[M+H]+,15.0,val,Brc1sc(CNCC2CCOC2)c2c1OCCO2 +450418,Brc1c2OCCOc2c(CNCC2CCOC2)s1,334.0107,[M+H]+,20.0,val,Brc1sc(CNCC2CCOC2)c2c1OCCO2 +450419,CCN(C)C(=O)CS(=O)(=O)Cc1ccc(Br)cc1,334.0107,[M+H]+,20.0,val,CCN(C)C(=O)CS(=O)(=O)Cc1ccc(Br)cc1 +450420,CCN(C)C(=O)CS(=O)(=O)Cc1ccc(Br)cc1,334.0107,[M+H]+,20.0,val,CCN(C)C(=O)CS(=O)(=O)Cc1ccc(Br)cc1 +450421,CCN(C)C(=O)CS(=O)(=O)Cc1ccc(Br)cc1,334.0107,[M+H]+,60.0,val,CCN(C)C(=O)CS(=O)(=O)Cc1ccc(Br)cc1 +450422,CCN(C)C(=O)CS(=O)(=O)Cc1ccc(Br)cc1,334.0107,[M+H]+,30.0,val,CCN(C)C(=O)CS(=O)(=O)Cc1ccc(Br)cc1 +450423,CCN(C)C(=O)CS(=O)(=O)Cc1ccc(Br)cc1,334.0107,[M+H]+,20.0,val,CCN(C)C(=O)CS(=O)(=O)Cc1ccc(Br)cc1 +450424,OCC(O)Cn1cnc(Cl)c2nc(N3CCOCC3)nc-21,358.09237,[M+FA]-,20.0,val,OCC(O)Cn1cnc(Cl)c2nc(N3CCOCC3)nc1-2 +450425,OCC(O)Cn1cnc(Cl)c2nc(N3CCOCC3)nc-21,358.09237,[M+FA]-,20.0,val,OCC(O)Cn1cnc(Cl)c2nc(N3CCOCC3)nc1-2 +450426,OCC(O)Cn1cnc(Cl)c2nc(N3CCOCC3)nc-21,358.09237,[M+FA]-,60.0,val,OCC(O)Cn1cnc(Cl)c2nc(N3CCOCC3)nc1-2 +450427,OCC(O)Cn1cnc(Cl)c2nc(N3CCOCC3)nc-21,358.09237,[M+FA]-,15.0,val,OCC(O)Cn1cnc(Cl)c2nc(N3CCOCC3)nc1-2 +450428,OCC(O)Cn1cnc(Cl)c2nc(N3CCOCC3)nc-21,358.09237,[M+FA]-,20.0,val,OCC(O)Cn1cnc(Cl)c2nc(N3CCOCC3)nc1-2 +450429,OCC(O)Cn1cnc(Cl)c2nc(N3CCOCC3)nc-21,314.10144,[M+H]+,20.0,val,OCC(O)Cn1cnc(Cl)c2nc(N3CCOCC3)nc1-2 +450430,OCC(O)Cn1cnc(Cl)c2nc(N3CCOCC3)nc-21,314.10144,[M+H]+,20.0,val,OCC(O)Cn1cnc(Cl)c2nc(N3CCOCC3)nc1-2 +450431,OCC(O)Cn1cnc(Cl)c2nc(N3CCOCC3)nc-21,314.10144,[M+H]+,60.0,val,OCC(O)Cn1cnc(Cl)c2nc(N3CCOCC3)nc1-2 +450432,OCC(O)Cn1cnc(Cl)c2nc(N3CCOCC3)nc-21,314.10144,[M+H]+,20.0,val,OCC(O)Cn1cnc(Cl)c2nc(N3CCOCC3)nc1-2 +450433,OCC(O)Cn1cnc(Cl)c2nc(N3CCOCC3)nc-21,314.10144,[M+H]+,45.0,val,OCC(O)Cn1cnc(Cl)c2nc(N3CCOCC3)nc1-2 +450434,OCC(O)Cn1cnc(Cl)c2nc(N3CCOCC3)nc-21,314.10144,[M+H]+,60.0,val,OCC(O)Cn1cnc(Cl)c2nc(N3CCOCC3)nc1-2 +450435,OCC(O)Cn1cnc(Cl)c2nc(N3CCOCC3)nc-21,314.10144,[M+H]+,20.0,val,OCC(O)Cn1cnc(Cl)c2nc(N3CCOCC3)nc1-2 +450436,OCC(O)Cn1cnc(Cl)c2nc(N3CCOCC3)nc-21,314.10144,[M+H]+,45.0,val,OCC(O)Cn1cnc(Cl)c2nc(N3CCOCC3)nc1-2 +450437,OCC(O)Cn1cnc(Cl)c2nc(N3CCOCC3)nc1-2,358.09237,[M+FA]-,20.0,val,OCC(O)Cn1cnc(Cl)c2nc(N3CCOCC3)nc1-2 +450438,OCC(O)Cn1cnc(Cl)c2nc(N3CCOCC3)nc1-2,358.09237,[M+FA]-,20.0,val,OCC(O)Cn1cnc(Cl)c2nc(N3CCOCC3)nc1-2 +450439,OCC(O)Cn1cnc(Cl)c2nc(N3CCOCC3)nc1-2,358.09237,[M+FA]-,60.0,val,OCC(O)Cn1cnc(Cl)c2nc(N3CCOCC3)nc1-2 +450440,OCC(O)Cn1cnc(Cl)c2nc(N3CCOCC3)nc1-2,358.09237,[M+FA]-,15.0,val,OCC(O)Cn1cnc(Cl)c2nc(N3CCOCC3)nc1-2 +450441,OCC(O)Cn1cnc(Cl)c2nc(N3CCOCC3)nc1-2,358.09237,[M+FA]-,20.0,val,OCC(O)Cn1cnc(Cl)c2nc(N3CCOCC3)nc1-2 +450442,OCC(O)Cn1cnc(Cl)c2nc(N3CCOCC3)nc1-2,314.10144,[M+H]+,20.0,val,OCC(O)Cn1cnc(Cl)c2nc(N3CCOCC3)nc1-2 +450443,OCC(O)Cn1cnc(Cl)c2nc(N3CCOCC3)nc1-2,314.10144,[M+H]+,20.0,val,OCC(O)Cn1cnc(Cl)c2nc(N3CCOCC3)nc1-2 +450444,OCC(O)Cn1cnc(Cl)c2nc(N3CCOCC3)nc1-2,314.10144,[M+H]+,45.0,val,OCC(O)Cn1cnc(Cl)c2nc(N3CCOCC3)nc1-2 +450445,OCC(O)Cn1cnc(Cl)c2nc(N3CCOCC3)nc1-2,314.10144,[M+H]+,60.0,val,OCC(O)Cn1cnc(Cl)c2nc(N3CCOCC3)nc1-2 +450446,OCC(O)Cn1cnc(Cl)c2nc(N3CCOCC3)nc1-2,314.10144,[M+H]+,20.0,val,OCC(O)Cn1cnc(Cl)c2nc(N3CCOCC3)nc1-2 +450447,OCC(O)Cn1cnc(Cl)c2nc(N3CCOCC3)nc1-2,314.10144,[M+H]+,45.0,val,OCC(O)Cn1cnc(Cl)c2nc(N3CCOCC3)nc1-2 +450448,OCC(O)Cn1cnc(Cl)c2nc(N3CCOCC3)nc1-2,314.10144,[M+H]+,20.0,val,OCC(O)Cn1cnc(Cl)c2nc(N3CCOCC3)nc1-2 +450449,OCC(O)Cn1cnc(Cl)c2nc(N3CCOCC3)nc1-2,314.10144,[M+H]+,60.0,val,OCC(O)Cn1cnc(Cl)c2nc(N3CCOCC3)nc1-2 +450450,CC(C)(C)OC(=O)N1CCc2c(C(F)(F)F)n[nH]c2C1,290.11219,[M-H]-,20.0,val,CC(C)(C)OC(=O)N1CCc2c(C(F)(F)F)n[nH]c2C1 +450451,CC(C)(C)OC(=O)N1CCc2c(C(F)(F)F)n[nH]c2C1,290.11219,[M-H]-,20.0,val,CC(C)(C)OC(=O)N1CCc2c(C(F)(F)F)n[nH]c2C1 +450452,CC(C)(C)OC(=O)N1CCc2c(C(F)(F)F)n[nH]c2C1,290.11219,[M-H]-,45.0,val,CC(C)(C)OC(=O)N1CCc2c(C(F)(F)F)n[nH]c2C1 +450453,CC(C)(C)OC(=O)N1CCc2c(C(F)(F)F)n[nH]c2C1,290.11219,[M-H]-,60.0,val,CC(C)(C)OC(=O)N1CCc2c(C(F)(F)F)n[nH]c2C1 +450454,CC(C)(C)OC(=O)N1CCc2c(C(F)(F)F)n[nH]c2C1,290.11219,[M-H]-,20.0,val,CC(C)(C)OC(=O)N1CCc2c(C(F)(F)F)n[nH]c2C1 +450455,CC(C)(C)OC(=O)N1CCc2c(C(F)(F)F)n[nH]c2C1,290.11219,[M-H]-,45.0,val,CC(C)(C)OC(=O)N1CCc2c(C(F)(F)F)n[nH]c2C1 +450456,CC(C)(C)OC(=O)N1CCc2c(C(F)(F)F)n[nH]c2C1,290.11219,[M-H]-,60.0,val,CC(C)(C)OC(=O)N1CCc2c(C(F)(F)F)n[nH]c2C1 +450457,CC(C)(C)OC(=O)N1CCc2c(C(F)(F)F)n[nH]c2C1,290.11219,[M-H]-,20.0,val,CC(C)(C)OC(=O)N1CCc2c(C(F)(F)F)n[nH]c2C1 +450458,CC(C)(C)OC(=O)N1CCc2c(C(F)(F)F)n[nH]c2C1,326.08886,[M+Cl]-,20.0,val,CC(C)(C)OC(=O)N1CCc2c(C(F)(F)F)n[nH]c2C1 +450459,CC(C)(C)OC(=O)N1CCc2c(C(F)(F)F)n[nH]c2C1,326.08886,[M+Cl]-,20.0,val,CC(C)(C)OC(=O)N1CCc2c(C(F)(F)F)n[nH]c2C1 +450460,CC(C)(C)OC(=O)N1CCc2c(C(F)(F)F)n[nH]c2C1,326.08886,[M+Cl]-,60.0,val,CC(C)(C)OC(=O)N1CCc2c(C(F)(F)F)n[nH]c2C1 +450461,CC(C)(C)OC(=O)N1CCc2c(C(F)(F)F)n[nH]c2C1,326.08886,[M+Cl]-,15.0,val,CC(C)(C)OC(=O)N1CCc2c(C(F)(F)F)n[nH]c2C1 +450462,CC(C)(C)OC(=O)N1CCc2[nH]nc(C(F)(F)F)c2C1,290.11219,[M-H]-,20.0,val,CC(C)(C)OC(=O)N1CCc2[nH]nc(C(F)(F)F)c2C1 +450463,CC(C)(C)OC(=O)N1CCc2[nH]nc(C(F)(F)F)c2C1,290.11219,[M-H]-,20.0,val,CC(C)(C)OC(=O)N1CCc2[nH]nc(C(F)(F)F)c2C1 +450464,CC(C)(C)OC(=O)N1CCc2[nH]nc(C(F)(F)F)c2C1,290.11219,[M-H]-,45.0,val,CC(C)(C)OC(=O)N1CCc2[nH]nc(C(F)(F)F)c2C1 +450465,CC(C)(C)OC(=O)N1CCc2[nH]nc(C(F)(F)F)c2C1,290.11219,[M-H]-,60.0,val,CC(C)(C)OC(=O)N1CCc2[nH]nc(C(F)(F)F)c2C1 +450466,CC(C)(C)OC(=O)N1CCc2[nH]nc(C(F)(F)F)c2C1,290.11219,[M-H]-,20.0,val,CC(C)(C)OC(=O)N1CCc2[nH]nc(C(F)(F)F)c2C1 +450467,CC(C)(C)OC(=O)N1CCc2[nH]nc(C(F)(F)F)c2C1,290.11219,[M-H]-,45.0,val,CC(C)(C)OC(=O)N1CCc2[nH]nc(C(F)(F)F)c2C1 +450468,CC(C)(C)OC(=O)N1CCc2[nH]nc(C(F)(F)F)c2C1,290.11219,[M-H]-,60.0,val,CC(C)(C)OC(=O)N1CCc2[nH]nc(C(F)(F)F)c2C1 +450469,CC(C)(C)OC(=O)N1CCc2[nH]nc(C(F)(F)F)c2C1,290.11219,[M-H]-,20.0,val,CC(C)(C)OC(=O)N1CCc2[nH]nc(C(F)(F)F)c2C1 +450470,CC(C)(C)OC(=O)N1CCc2[nH]nc(C(F)(F)F)c2C1,326.08886,[M+Cl]-,20.0,val,CC(C)(C)OC(=O)N1CCc2[nH]nc(C(F)(F)F)c2C1 +450471,CC(C)(C)OC(=O)N1CCc2[nH]nc(C(F)(F)F)c2C1,326.08886,[M+Cl]-,20.0,val,CC(C)(C)OC(=O)N1CCc2[nH]nc(C(F)(F)F)c2C1 +450472,CC(C)(C)OC(=O)N1CCc2[nH]nc(C(F)(F)F)c2C1,326.08886,[M+Cl]-,60.0,val,CC(C)(C)OC(=O)N1CCc2[nH]nc(C(F)(F)F)c2C1 +450473,CC(C)(C)OC(=O)N1CCc2[nH]nc(C(F)(F)F)c2C1,326.08886,[M+Cl]-,15.0,val,CC(C)(C)OC(=O)N1CCc2[nH]nc(C(F)(F)F)c2C1 +450474,CC(C)(C)OC(=O)N1CCc2[nH]nc(C(F)(F)F)c2C1,326.08886,[M+Cl]-,20.0,val,CC(C)(C)OC(=O)N1CCc2[nH]nc(C(F)(F)F)c2C1 +450475,CC(C)(C)OC(=O)N1CCc2[nH]nc(C(F)(F)F)c2C1,336.11766,[M+FA]-,20.0,val,CC(C)(C)OC(=O)N1CCc2[nH]nc(C(F)(F)F)c2C1 +450476,CC(C)(C)OC(=O)N1CCc2[nH]nc(C(F)(F)F)c2C1,336.11766,[M+FA]-,20.0,val,CC(C)(C)OC(=O)N1CCc2[nH]nc(C(F)(F)F)c2C1 +450477,CC(C)(C)OC(=O)N1CCc2[nH]nc(C(F)(F)F)c2C1,336.11766,[M+FA]-,60.0,val,CC(C)(C)OC(=O)N1CCc2[nH]nc(C(F)(F)F)c2C1 +450478,CC(C)(C)OC(=O)N1CCc2[nH]nc(C(F)(F)F)c2C1,336.11766,[M+FA]-,30.0,val,CC(C)(C)OC(=O)N1CCc2[nH]nc(C(F)(F)F)c2C1 +450479,NCC1CC(=O)N(Cc2ccccc2)C1,205.13354,[M+H]+,20.0,val,NCC1CC(=O)N(Cc2ccccc2)C1 +450480,NCC1CC(=O)N(Cc2ccccc2)C1,205.13354,[M+H]+,20.0,val,NCC1CC(=O)N(Cc2ccccc2)C1 +450481,NCC1CC(=O)N(Cc2ccccc2)C1,205.13354,[M+H]+,60.0,val,NCC1CC(=O)N(Cc2ccccc2)C1 +450482,NCC1CC(=O)N(Cc2ccccc2)C1,205.13354,[M+H]+,15.0,val,NCC1CC(=O)N(Cc2ccccc2)C1 +450483,NCC1CC(=O)N(Cc2ccccc2)C1,205.13354,[M+H]+,20.0,val,NCC1CC(=O)N(Cc2ccccc2)C1 +450484,CN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2,205.13354,[M+H]+,20.0,val,CN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2 +450485,CN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2,205.13354,[M+H]+,20.0,val,CN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2 +450486,CN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2,205.13354,[M+H]+,60.0,val,CN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2 +450487,CN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2,205.13354,[M+H]+,20.0,val,CN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2 +450488,CN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2,205.13354,[M+H]+,45.0,val,CN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2 +450489,CC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1ccc(=O)[nH]c1=O,283.09356,[M-H]-,20.0,val,CC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1ccc(=O)[nH]c1=O +450490,CC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1ccc(=O)[nH]c1=O,283.09356,[M-H]-,20.0,val,CC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1ccc(=O)[nH]c1=O +450491,CC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1ccc(=O)[nH]c1=O,283.09356,[M-H]-,60.0,val,CC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1ccc(=O)[nH]c1=O +450492,CC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1ccc(=O)[nH]c1=O,283.09356,[M-H]-,30.0,val,CC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1ccc(=O)[nH]c1=O +450493,CC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1ccc(=O)[nH]c1=O,283.09356,[M-H]-,20.0,val,CC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1ccc(=O)[nH]c1=O +450494,Cc1nn(C)c(C)c1C(=O)NC1CCC(=O)NC1=O,265.12952,[M+H]+,20.0,val,Cc1nn(C)c(C)c1C(=O)NC1CCC(=O)NC1=O +450495,Cc1nn(C)c(C)c1C(=O)NC1CCC(=O)NC1=O,265.12952,[M+H]+,20.0,val,Cc1nn(C)c(C)c1C(=O)NC1CCC(=O)NC1=O +450496,Cc1nn(C)c(C)c1C(=O)NC1CCC(=O)NC1=O,265.12952,[M+H]+,60.0,val,Cc1nn(C)c(C)c1C(=O)NC1CCC(=O)NC1=O +450497,Cc1nn(C)c(C)c1C(=O)NC1CCC(=O)NC1=O,265.12952,[M+H]+,30.0,val,Cc1nn(C)c(C)c1C(=O)NC1CCC(=O)NC1=O +450498,Cc1nn(C)c(C)c1C(=O)NC1CCC(=O)NC1=O,265.12952,[M+H]+,20.0,val,Cc1nn(C)c(C)c1C(=O)NC1CCC(=O)NC1=O +450499,CCc1nnc(NC(=O)N(C)C(C)c2cccs2)s1,295.06928,[M-H]-,20.0,val,CCc1nnc(NC(=O)N(C)C(C)c2cccs2)s1 +450500,CCc1nnc(NC(=O)N(C)C(C)c2cccs2)s1,295.06928,[M-H]-,20.0,val,CCc1nnc(NC(=O)N(C)C(C)c2cccs2)s1 +450501,CCc1nnc(NC(=O)N(C)C(C)c2cccs2)s1,295.06928,[M-H]-,60.0,val,CCc1nnc(NC(=O)N(C)C(C)c2cccs2)s1 +450502,CCc1nnc(NC(=O)N(C)C(C)c2cccs2)s1,295.06928,[M-H]-,30.0,val,CCc1nnc(NC(=O)N(C)C(C)c2cccs2)s1 +450503,CCc1nnc(NC(=O)N(C)C(C)c2cccs2)s1,295.06928,[M-H]-,20.0,val,CCc1nnc(NC(=O)N(C)C(C)c2cccs2)s1 +450504,CCc1nnc(NC(=O)N(C)C(C)c2cccs2)s1,297.08383,[M+H]+,20.0,val,CCc1nnc(NC(=O)N(C)C(C)c2cccs2)s1 +450505,CCc1nnc(NC(=O)N(C)C(C)c2cccs2)s1,297.08383,[M+H]+,20.0,val,CCc1nnc(NC(=O)N(C)C(C)c2cccs2)s1 +450506,CCc1nnc(NC(=O)N(C)C(C)c2cccs2)s1,297.08383,[M+H]+,60.0,val,CCc1nnc(NC(=O)N(C)C(C)c2cccs2)s1 +450507,CCc1nnc(NC(=O)N(C)C(C)c2cccs2)s1,297.08383,[M+H]+,15.0,val,CCc1nnc(NC(=O)N(C)C(C)c2cccs2)s1 +450508,CCc1nnc(NC(=O)N(C)C(C)c2cccs2)s1,297.08383,[M+H]+,20.0,val,CCc1nnc(NC(=O)N(C)C(C)c2cccs2)s1 +450509,CC(C)C(NC(=O)c1csc(C2CC2)n1)c1n[nH]nn1,291.10335,[M-H]-,20.0,val,CC(C)C(NC(=O)c1csc(C2CC2)n1)c1nn[nH]n1 +450510,CC(C)C(NC(=O)c1csc(C2CC2)n1)c1n[nH]nn1,291.10335,[M-H]-,20.0,val,CC(C)C(NC(=O)c1csc(C2CC2)n1)c1nn[nH]n1 +450511,CC(C)C(NC(=O)c1csc(C2CC2)n1)c1n[nH]nn1,291.10335,[M-H]-,60.0,val,CC(C)C(NC(=O)c1csc(C2CC2)n1)c1nn[nH]n1 +450512,CC(C)C(NC(=O)c1csc(C2CC2)n1)c1n[nH]nn1,291.10335,[M-H]-,30.0,val,CC(C)C(NC(=O)c1csc(C2CC2)n1)c1nn[nH]n1 +450513,CC(C)C(NC(=O)c1csc(C2CC2)n1)c1n[nH]nn1,291.10335,[M-H]-,20.0,val,CC(C)C(NC(=O)c1csc(C2CC2)n1)c1nn[nH]n1 +450514,CC(C)C(NC(=O)c1csc(C2CC2)n1)c1n[nH]nn1,291.10335,[M-H]-,60.0,val,CC(C)C(NC(=O)c1csc(C2CC2)n1)c1nn[nH]n1 +450515,CC(C)C(NC(=O)c1csc(C2CC2)n1)c1n[nH]nn1,291.10335,[M-H]-,30.0,val,CC(C)C(NC(=O)c1csc(C2CC2)n1)c1nn[nH]n1 +450516,CC(C)C(NC(=O)c1csc(C2CC2)n1)c1n[nH]nn1,291.10335,[M-H]-,20.0,val,CC(C)C(NC(=O)c1csc(C2CC2)n1)c1nn[nH]n1 +450517,CC(C)C(NC(=O)c1csc(C2CC2)n1)c1n[nH]nn1,293.11791,[M+H]+,20.0,val,CC(C)C(NC(=O)c1csc(C2CC2)n1)c1nn[nH]n1 +450518,CC(C)C(NC(=O)c1csc(C2CC2)n1)c1n[nH]nn1,293.11791,[M+H]+,20.0,val,CC(C)C(NC(=O)c1csc(C2CC2)n1)c1nn[nH]n1 +450519,CC(C)C(NC(=O)c1csc(C2CC2)n1)c1n[nH]nn1,293.11791,[M+H]+,60.0,val,CC(C)C(NC(=O)c1csc(C2CC2)n1)c1nn[nH]n1 +450520,CC(C)C(NC(=O)c1csc(C2CC2)n1)c1n[nH]nn1,293.11791,[M+H]+,30.0,val,CC(C)C(NC(=O)c1csc(C2CC2)n1)c1nn[nH]n1 +450521,CC(C)C(NC(=O)c1csc(C2CC2)n1)c1n[nH]nn1,293.11791,[M+H]+,20.0,val,CC(C)C(NC(=O)c1csc(C2CC2)n1)c1nn[nH]n1 +450522,C/C=C/c1cc(OC)c(OC)cc1OC,208.10994,[M]+,20.0,val,C/C=C/c1cc(OC)c(OC)cc1OC +450523,C/C=C/c1cc(OC)c(OC)cc1OC,208.10994,[M]+,20.0,val,C/C=C/c1cc(OC)c(OC)cc1OC +450524,C/C=C/c1cc(OC)c(OC)cc1OC,208.10994,[M]+,60.0,val,C/C=C/c1cc(OC)c(OC)cc1OC +450525,C/C=C/c1cc(OC)c(OC)cc1OC,208.10994,[M]+,30.0,val,C/C=C/c1cc(OC)c(OC)cc1OC +450526,C/C=C/c1cc(OC)c(OC)cc1OC,208.10994,[M]+,20.0,val,C/C=C/c1cc(OC)c(OC)cc1OC +450527,C/C=C/c1cc(OC)c(OC)cc1OC,208.1094,[M]+,20.0,val,C/C=C/c1cc(OC)c(OC)cc1OC +450528,C/C=C/c1cc(OC)c(OC)cc1OC,208.1094,[M]+,20.0,val,C/C=C/c1cc(OC)c(OC)cc1OC +450529,C/C=C/c1cc(OC)c(OC)cc1OC,208.1094,[M]+,60.0,val,C/C=C/c1cc(OC)c(OC)cc1OC +450530,C/C=C/c1cc(OC)c(OC)cc1OC,208.1094,[M]+,30.0,val,C/C=C/c1cc(OC)c(OC)cc1OC +450531,C/C=C/c1cc(OC)c(OC)cc1OC,208.1094,[M]+,20.0,val,C/C=C/c1cc(OC)c(OC)cc1OC +450532,C[C@H](O)[C@H](O)/C=C/c1c(CO)c(O)ccc1,223.09758,[M-H]-,20.0,val,C[C@H](O)[C@H](O)/C=C/c1cccc(O)c1CO +450533,C[C@H](O)[C@H](O)/C=C/c1c(CO)c(O)ccc1,223.09758,[M-H]-,20.0,val,C[C@H](O)[C@H](O)/C=C/c1cccc(O)c1CO +450534,C[C@H](O)[C@H](O)/C=C/c1c(CO)c(O)ccc1,223.09758,[M-H]-,60.0,val,C[C@H](O)[C@H](O)/C=C/c1cccc(O)c1CO +450535,C[C@H](O)[C@H](O)/C=C/c1c(CO)c(O)ccc1,223.09758,[M-H]-,30.0,val,C[C@H](O)[C@H](O)/C=C/c1cccc(O)c1CO +450536,C[C@H](O)[C@H](O)/C=C/c1c(CO)c(O)ccc1,223.09758,[M-H]-,20.0,val,C[C@H](O)[C@H](O)/C=C/c1cccc(O)c1CO +450537,CCCCCc1cc(O)cc(O)c1C(=O)O,223.09758,[M-H]-,30.0,val,CCCCCc1cc(O)cc(O)c1C(=O)O +450538,CCCCCc1cc(O)cc(O)c1C(=O)O,223.09758,[M-H]-,30.0,val,CCCCCc1cc(O)cc(O)c1C(=O)O +450539,CCCCCc1cc(O)cc(O)c1C(=O)O,223.09758,[M-H]-,20.0,val,CCCCCc1cc(O)cc(O)c1C(=O)O +450540,CCCCCc1cc(O)cc(O)c1C(=O)O,223.09758,[M-H]-,60.0,val,CCCCCc1cc(O)cc(O)c1C(=O)O +450541,CCCCCc1cc(O)cc(O)c1C(=O)O,223.09758,[M-H]-,30.0,val,CCCCCc1cc(O)cc(O)c1C(=O)O +450542,CCCCCc1cc(O)cc(O)c1C(=O)O,223.09758,[M-H]-,20.0,val,CCCCCc1cc(O)cc(O)c1C(=O)O +450543,CCCCCc1cc(O)cc(O)c1C(=O)O,223.09758,[M-H]-,30.0,val,CCCCCc1cc(O)cc(O)c1C(=O)O +450544,CCCCCc1cc(O)cc(O)c1C(=O)O,223.09758,[M-H]-,60.0,val,CCCCCc1cc(O)cc(O)c1C(=O)O +450545,CC(C)(O)C1OC1C1=CC(=O)C2(C)OC2C1O,275.06917,[M+Cl]-,20.0,val,CC(C)(O)C1OC1C1=CC(=O)C2(C)OC2C1O +450546,CC(C)(O)C1OC1C1=CC(=O)C2(C)OC2C1O,275.06917,[M+Cl]-,15.0,val,CC(C)(O)C1OC1C1=CC(=O)C2(C)OC2C1O +450547,CC(C)(O)C1OC1C1=CC(=O)C2(C)OC2C1O,275.06917,[M+Cl]-,20.0,val,CC(C)(O)C1OC1C1=CC(=O)C2(C)OC2C1O +450548,CC(C)(O)C1OC1C1=CC(=O)C2(C)OC2C1O,285.09798,[M+FA]-,20.0,val,CC(C)(O)C1OC1C1=CC(=O)C2(C)OC2C1O +450549,CC(C)(O)C1OC1C1=CC(=O)C2(C)OC2C1O,285.09798,[M+FA]-,20.0,val,CC(C)(O)C1OC1C1=CC(=O)C2(C)OC2C1O +450550,CC(C)(O)C1OC1C1=CC(=O)C2(C)OC2C1O,285.09798,[M+FA]-,60.0,val,CC(C)(O)C1OC1C1=CC(=O)C2(C)OC2C1O +450551,CC(C)(O)C1OC1C1=CC(=O)C2(C)OC2C1O,285.09798,[M+FA]-,15.0,val,CC(C)(O)C1OC1C1=CC(=O)C2(C)OC2C1O +450552,CC(C)(O)C1OC1C1=CC(=O)C2(C)OC2C1O,285.09798,[M+FA]-,20.0,val,CC(C)(O)C1OC1C1=CC(=O)C2(C)OC2C1O +450553,CC(C)(O)C1OC1C1=CC(=O)C2(C)OC2C1O,285.09798,[M+FA]-,60.0,val,CC(C)(O)C1OC1C1=CC(=O)C2(C)OC2C1O +450554,CC(C)(O)C1OC1C1=CC(=O)C2(C)OC2C1O,285.09798,[M+FA]-,15.0,val,CC(C)(O)C1OC1C1=CC(=O)C2(C)OC2C1O +450555,CC(C)(O)C1OC1C1=CC(=O)C2(C)OC2C1O,285.09798,[M+FA]-,20.0,val,CC(C)(O)C1OC1C1=CC(=O)C2(C)OC2C1O +450556,Cc1cc(C)nc(N2CCC(C(=O)O)CC2)n1,218.12879,[M+H-H2O]+,30.0,val,Cc1cc(C)nc(N2CCC(C(=O)O)CC2)n1 +450557,Cc1cc(C)nc(N2CCC(C(=O)O)CC2)n1,218.12879,[M+H-H2O]+,30.0,val,Cc1cc(C)nc(N2CCC(C(=O)O)CC2)n1 +450558,Cc1cc(C)nc(N2CCC(C(=O)O)CC2)n1,218.12879,[M+H-H2O]+,20.0,val,Cc1cc(C)nc(N2CCC(C(=O)O)CC2)n1 +450559,Cc1cc(C)nc(N2CCC(C(=O)O)CC2)n1,218.12879,[M+H-H2O]+,60.0,val,Cc1cc(C)nc(N2CCC(C(=O)O)CC2)n1 +450560,Cc1cc(C)nc(N2CCC(C(=O)O)CC2)n1,218.12879,[M+H-H2O]+,30.0,val,Cc1cc(C)nc(N2CCC(C(=O)O)CC2)n1 +450561,Cc1cc(C)nc(N2CCC(C(=O)O)CC2)n1,236.13935,[M+H]+,20.0,val,Cc1cc(C)nc(N2CCC(C(=O)O)CC2)n1 +450562,Cc1cc(C)nc(N2CCC(C(=O)O)CC2)n1,236.13935,[M+H]+,20.0,val,Cc1cc(C)nc(N2CCC(C(=O)O)CC2)n1 +450563,Cc1cc(C)nc(N2CCC(C(=O)O)CC2)n1,236.13935,[M+H]+,60.0,val,Cc1cc(C)nc(N2CCC(C(=O)O)CC2)n1 +450564,Cc1cc(C)nc(N2CCC(C(=O)O)CC2)n1,236.13935,[M+H]+,20.0,val,Cc1cc(C)nc(N2CCC(C(=O)O)CC2)n1 +450565,Cc1cc(C)nc(N2CCC(C(=O)O)CC2)n1,236.13935,[M+H]+,45.0,val,Cc1cc(C)nc(N2CCC(C(=O)O)CC2)n1 +450566,COCCc1nsc(N[C@@H](C)CNC(=O)c2nscc2)n1,326.07509,[M-H]-,20.0,val,COCCc1nsc(N[C@@H](C)CNC(=O)c2ccsn2)n1 +450567,COCCc1nsc(N[C@@H](C)CNC(=O)c2nscc2)n1,326.07509,[M-H]-,20.0,val,COCCc1nsc(N[C@@H](C)CNC(=O)c2ccsn2)n1 +450568,COCCc1nsc(N[C@@H](C)CNC(=O)c2nscc2)n1,326.07509,[M-H]-,60.0,val,COCCc1nsc(N[C@@H](C)CNC(=O)c2ccsn2)n1 +450569,COCCc1nsc(N[C@@H](C)CNC(=O)c2nscc2)n1,326.07509,[M-H]-,30.0,val,COCCc1nsc(N[C@@H](C)CNC(=O)c2ccsn2)n1 +450570,COCCc1nsc(N[C@@H](C)CNC(=O)c2nscc2)n1,326.07509,[M-H]-,20.0,val,COCCc1nsc(N[C@@H](C)CNC(=O)c2ccsn2)n1 +450571,COCCc1nsc(N[C@@H](C)CNC(=O)c2nscc2)n1,326.07509,[M-H]-,60.0,val,COCCc1nsc(N[C@@H](C)CNC(=O)c2ccsn2)n1 +450572,COCCc1nsc(N[C@@H](C)CNC(=O)c2nscc2)n1,326.07509,[M-H]-,30.0,val,COCCc1nsc(N[C@@H](C)CNC(=O)c2ccsn2)n1 +450573,COCCc1nsc(N[C@@H](C)CNC(=O)c2nscc2)n1,326.07509,[M-H]-,20.0,val,COCCc1nsc(N[C@@H](C)CNC(=O)c2ccsn2)n1 +450574,COCCc1nsc(N[C@@H](C)CNC(=O)c2nscc2)n1,362.05177,[M+Cl]-,20.0,val,COCCc1nsc(N[C@@H](C)CNC(=O)c2ccsn2)n1 +450575,COCCc1nsc(N[C@@H](C)CNC(=O)c2nscc2)n1,362.05177,[M+Cl]-,20.0,val,COCCc1nsc(N[C@@H](C)CNC(=O)c2ccsn2)n1 +450576,COCCc1nsc(N[C@@H](C)CNC(=O)c2nscc2)n1,362.05177,[M+Cl]-,60.0,val,COCCc1nsc(N[C@@H](C)CNC(=O)c2ccsn2)n1 +450577,COCCc1nsc(N[C@@H](C)CNC(=O)c2nscc2)n1,362.05177,[M+Cl]-,15.0,val,COCCc1nsc(N[C@@H](C)CNC(=O)c2ccsn2)n1 +450578,COCCc1nsc(N[C@@H](C)CNC(=O)c2nscc2)n1,362.05177,[M+Cl]-,20.0,val,COCCc1nsc(N[C@@H](C)CNC(=O)c2ccsn2)n1 +450579,COCCc1nsc(N[C@@H](C)CNC(=O)c2nscc2)n1,372.08057,[M+FA]-,20.0,val,COCCc1nsc(N[C@@H](C)CNC(=O)c2ccsn2)n1 +450580,COCCc1nsc(N[C@@H](C)CNC(=O)c2nscc2)n1,372.08057,[M+FA]-,20.0,val,COCCc1nsc(N[C@@H](C)CNC(=O)c2ccsn2)n1 +450581,COCCc1nsc(N[C@@H](C)CNC(=O)c2nscc2)n1,372.08057,[M+FA]-,60.0,val,COCCc1nsc(N[C@@H](C)CNC(=O)c2ccsn2)n1 +450582,COCCc1nsc(N[C@@H](C)CNC(=O)c2nscc2)n1,372.08057,[M+FA]-,15.0,val,COCCc1nsc(N[C@@H](C)CNC(=O)c2ccsn2)n1 +450583,COCCc1nsc(N[C@@H](C)CNC(=O)c2nscc2)n1,372.08057,[M+FA]-,20.0,val,COCCc1nsc(N[C@@H](C)CNC(=O)c2ccsn2)n1 +450584,COCCc1nsc(N[C@@H](C)CNC(=O)c2nscc2)n1,328.08964,[M+H]+,20.0,val,COCCc1nsc(N[C@@H](C)CNC(=O)c2ccsn2)n1 +450585,COCCc1nsc(N[C@@H](C)CNC(=O)c2nscc2)n1,328.08964,[M+H]+,20.0,val,COCCc1nsc(N[C@@H](C)CNC(=O)c2ccsn2)n1 +450586,COCCc1nsc(N[C@@H](C)CNC(=O)c2nscc2)n1,328.08964,[M+H]+,60.0,val,COCCc1nsc(N[C@@H](C)CNC(=O)c2ccsn2)n1 +450587,COCCc1nsc(N[C@@H](C)CNC(=O)c2nscc2)n1,328.08964,[M+H]+,30.0,val,COCCc1nsc(N[C@@H](C)CNC(=O)c2ccsn2)n1 +450588,COCCc1nsc(N[C@@H](C)CNC(=O)c2nscc2)n1,328.08964,[M+H]+,20.0,val,COCCc1nsc(N[C@@H](C)CNC(=O)c2ccsn2)n1 +450589,COCCc1nsc(N[C@@H](C)CNC(=O)c2nscc2)n1,328.08964,[M+H]+,60.0,val,COCCc1nsc(N[C@@H](C)CNC(=O)c2ccsn2)n1 +450590,COCCc1nsc(N[C@@H](C)CNC(=O)c2nscc2)n1,328.08964,[M+H]+,30.0,val,COCCc1nsc(N[C@@H](C)CNC(=O)c2ccsn2)n1 +450591,COCCc1nsc(N[C@@H](C)CNC(=O)c2nscc2)n1,328.08964,[M+H]+,20.0,val,COCCc1nsc(N[C@@H](C)CNC(=O)c2ccsn2)n1 +450592,CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(Br)[nH]1,314.05096,[M-H]-,20.0,val,CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(Br)[nH]1 +450593,CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(Br)[nH]1,314.05096,[M-H]-,20.0,val,CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(Br)[nH]1 +450594,CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(Br)[nH]1,314.05096,[M-H]-,30.0,val,CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(Br)[nH]1 +450595,CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(Br)[nH]1,314.05096,[M-H]-,60.0,val,CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(Br)[nH]1 +450596,CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(Br)[nH]1,314.05096,[M-H]-,20.0,val,CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(Br)[nH]1 +450597,CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(Br)[nH]1,314.05096,[M-H]-,45.0,val,CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(Br)[nH]1 +450598,CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(Br)[nH]1,314.05096,[M-H]-,20.0,val,CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(Br)[nH]1 +450599,CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(Br)[nH]1,314.05096,[M-H]-,60.0,val,CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(Br)[nH]1 +450600,Brc1cnn(CC2CN(CC3COCCO3)C2)c1,316.06552,[M+H]+,20.0,val,Brc1cnn(CC2CN(CC3COCCO3)C2)c1 +450601,Brc1cnn(CC2CN(CC3COCCO3)C2)c1,316.06552,[M+H]+,20.0,val,Brc1cnn(CC2CN(CC3COCCO3)C2)c1 +450602,Brc1cnn(CC2CN(CC3COCCO3)C2)c1,316.06552,[M+H]+,45.0,val,Brc1cnn(CC2CN(CC3COCCO3)C2)c1 +450603,Brc1cnn(CC2CN(CC3COCCO3)C2)c1,316.06552,[M+H]+,60.0,val,Brc1cnn(CC2CN(CC3COCCO3)C2)c1 +450604,Brc1cnn(CC2CN(CC3COCCO3)C2)c1,316.06552,[M+H]+,20.0,val,Brc1cnn(CC2CN(CC3COCCO3)C2)c1 +450605,CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(Br)[nH]1,316.06552,[M+H]+,20.0,val,CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(Br)[nH]1 +450606,CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(Br)[nH]1,316.06552,[M+H]+,20.0,val,CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(Br)[nH]1 +450607,CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(Br)[nH]1,316.06552,[M+H]+,60.0,val,CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(Br)[nH]1 +450608,CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(Br)[nH]1,316.06552,[M+H]+,15.0,val,CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(Br)[nH]1 +450609,CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(Br)[nH]1,316.06552,[M+H]+,20.0,val,CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(Br)[nH]1 +450610,Cc1c(S(=O)(=O)N2CCCC(O)(C(F)(F)F)CC2)cnn1C,376.0715,[M+Cl]-,20.0,val,Cc1c(S(=O)(=O)N2CCCC(O)(C(F)(F)F)CC2)cnn1C +450611,Cc1c(S(=O)(=O)N2CCCC(O)(C(F)(F)F)CC2)cnn1C,376.0715,[M+Cl]-,20.0,val,Cc1c(S(=O)(=O)N2CCCC(O)(C(F)(F)F)CC2)cnn1C +450612,Cc1c(S(=O)(=O)N2CCCC(O)(C(F)(F)F)CC2)cnn1C,376.0715,[M+Cl]-,60.0,val,Cc1c(S(=O)(=O)N2CCCC(O)(C(F)(F)F)CC2)cnn1C +450613,Cc1c(S(=O)(=O)N2CCCC(O)(C(F)(F)F)CC2)cnn1C,376.0715,[M+Cl]-,15.0,val,Cc1c(S(=O)(=O)N2CCCC(O)(C(F)(F)F)CC2)cnn1C +450614,Cc1c(S(=O)(=O)N2CCCC(O)(C(F)(F)F)CC2)cnn1C,376.0715,[M+Cl]-,20.0,val,Cc1c(S(=O)(=O)N2CCCC(O)(C(F)(F)F)CC2)cnn1C +450615,Cc1c(S(=O)(=O)N2CCCC(O)(C(F)(F)F)CC2)cnn1C,386.1003,[M+FA]-,20.0,val,Cc1c(S(=O)(=O)N2CCCC(O)(C(F)(F)F)CC2)cnn1C +450616,Cc1c(S(=O)(=O)N2CCCC(O)(C(F)(F)F)CC2)cnn1C,386.1003,[M+FA]-,20.0,val,Cc1c(S(=O)(=O)N2CCCC(O)(C(F)(F)F)CC2)cnn1C +450617,Cc1c(S(=O)(=O)N2CCCC(O)(C(F)(F)F)CC2)cnn1C,386.1003,[M+FA]-,60.0,val,Cc1c(S(=O)(=O)N2CCCC(O)(C(F)(F)F)CC2)cnn1C +450618,Cc1c(S(=O)(=O)N2CCCC(O)(C(F)(F)F)CC2)cnn1C,386.1003,[M+FA]-,15.0,val,Cc1c(S(=O)(=O)N2CCCC(O)(C(F)(F)F)CC2)cnn1C +450619,Cc1c(S(=O)(=O)N2CCCC(O)(C(F)(F)F)CC2)cnn1C,386.1003,[M+FA]-,20.0,val,Cc1c(S(=O)(=O)N2CCCC(O)(C(F)(F)F)CC2)cnn1C +450620,Cc1c(S(=O)(=O)N2CCCC(O)(C(F)(F)F)CC2)cnn1C,386.1003,[M+FA]-,60.0,val,Cc1c(S(=O)(=O)N2CCCC(O)(C(F)(F)F)CC2)cnn1C +450621,Cc1c(S(=O)(=O)N2CCCC(O)(C(F)(F)F)CC2)cnn1C,386.1003,[M+FA]-,15.0,val,Cc1c(S(=O)(=O)N2CCCC(O)(C(F)(F)F)CC2)cnn1C +450622,Cc1c(S(=O)(=O)N2CCCC(O)(C(F)(F)F)CC2)cnn1C,386.1003,[M+FA]-,20.0,val,Cc1c(S(=O)(=O)N2CCCC(O)(C(F)(F)F)CC2)cnn1C +450623,CCNc1c(C(F)(F)F)cc(S(=O)(=O)N(C)CCOC)cn1,342.10937,[M+H]+,20.0,val,CCNc1ncc(S(=O)(=O)N(C)CCOC)cc1C(F)(F)F +450624,CCNc1c(C(F)(F)F)cc(S(=O)(=O)N(C)CCOC)cn1,342.10937,[M+H]+,20.0,val,CCNc1ncc(S(=O)(=O)N(C)CCOC)cc1C(F)(F)F +450625,CCNc1c(C(F)(F)F)cc(S(=O)(=O)N(C)CCOC)cn1,342.10937,[M+H]+,60.0,val,CCNc1ncc(S(=O)(=O)N(C)CCOC)cc1C(F)(F)F +450626,CCNc1c(C(F)(F)F)cc(S(=O)(=O)N(C)CCOC)cn1,342.10937,[M+H]+,15.0,val,CCNc1ncc(S(=O)(=O)N(C)CCOC)cc1C(F)(F)F +450627,CCNc1c(C(F)(F)F)cc(S(=O)(=O)N(C)CCOC)cn1,342.10937,[M+H]+,20.0,val,CCNc1ncc(S(=O)(=O)N(C)CCOC)cc1C(F)(F)F +450628,CCNc1c(C(F)(F)F)cc(S(=O)(=O)N(C)CCOC)cn1,342.10937,[M+H]+,60.0,val,CCNc1ncc(S(=O)(=O)N(C)CCOC)cc1C(F)(F)F +450629,CCNc1c(C(F)(F)F)cc(S(=O)(=O)N(C)CCOC)cn1,342.10937,[M+H]+,20.0,val,CCNc1ncc(S(=O)(=O)N(C)CCOC)cc1C(F)(F)F +450630,Cc1c(S(=O)(=O)N2CCCC(O)(C(F)(F)F)CC2)cnn1C,342.10937,[M+H]+,20.0,val,Cc1c(S(=O)(=O)N2CCCC(O)(C(F)(F)F)CC2)cnn1C +450631,Cc1c(S(=O)(=O)N2CCCC(O)(C(F)(F)F)CC2)cnn1C,342.10937,[M+H]+,20.0,val,Cc1c(S(=O)(=O)N2CCCC(O)(C(F)(F)F)CC2)cnn1C +450632,Cc1c(S(=O)(=O)N2CCCC(O)(C(F)(F)F)CC2)cnn1C,342.10937,[M+H]+,60.0,val,Cc1c(S(=O)(=O)N2CCCC(O)(C(F)(F)F)CC2)cnn1C +450633,Cc1c(S(=O)(=O)N2CCCC(O)(C(F)(F)F)CC2)cnn1C,342.10937,[M+H]+,30.0,val,Cc1c(S(=O)(=O)N2CCCC(O)(C(F)(F)F)CC2)cnn1C +450634,Cc1c(S(=O)(=O)N2CCCC(O)(C(F)(F)F)CC2)cnn1C,342.10937,[M+H]+,20.0,val,Cc1c(S(=O)(=O)N2CCCC(O)(C(F)(F)F)CC2)cnn1C +450635,CC(C)(C)OC(=O)N1CCC(C(=O)C(F)(F)F)CC1,280.1166,[M-H]-,20.0,val,CC(C)(C)OC(=O)N1CCC(C(=O)C(F)(F)F)CC1 +450636,CC(C)(C)OC(=O)N1CCC(C(=O)C(F)(F)F)CC1,280.1166,[M-H]-,20.0,val,CC(C)(C)OC(=O)N1CCC(C(=O)C(F)(F)F)CC1 +450637,CC(C)(C)OC(=O)N1CCC(C(=O)C(F)(F)F)CC1,280.1166,[M-H]-,60.0,val,CC(C)(C)OC(=O)N1CCC(C(=O)C(F)(F)F)CC1 +450638,CC(C)(C)OC(=O)N1CCC(C(=O)C(F)(F)F)CC1,280.1166,[M-H]-,30.0,val,CC(C)(C)OC(=O)N1CCC(C(=O)C(F)(F)F)CC1 +450639,CC(C)(C)OC(=O)N1CCC(C(=O)C(F)(F)F)CC1,280.1166,[M-H]-,20.0,val,CC(C)(C)OC(=O)N1CCC(C(=O)C(F)(F)F)CC1 +450640,CC(C)(C)OC(=O)N1CCC(C(=O)C(F)(F)F)CC1,280.1166,[M-H]-,20.0,val,CC(C)(C)OC(=O)N1CCC(C(=O)C(F)(F)F)CC1 +450641,CC(C)(C)OC(=O)N1CCC(C(=O)C(F)(F)F)CC1,280.1166,[M-H]-,30.0,val,CC(C)(C)OC(=O)N1CCC(C(=O)C(F)(F)F)CC1 +450642,CC(C)(C)OC(=O)N1CCC(C(=O)C(F)(F)F)CC1,280.1166,[M-H]-,60.0,val,CC(C)(C)OC(=O)N1CCC(C(=O)C(F)(F)F)CC1 +450643,CC(C)(C)OC(=O)N1CCC(C(=O)C(F)(F)F)CC1,326.12208,[M+FA]-,20.0,val,CC(C)(C)OC(=O)N1CCC(C(=O)C(F)(F)F)CC1 +450644,CC(C)(C)OC(=O)N1CCC(C(=O)C(F)(F)F)CC1,326.12208,[M+FA]-,20.0,val,CC(C)(C)OC(=O)N1CCC(C(=O)C(F)(F)F)CC1 +450645,CC(C)(C)OC(=O)N1CCC(C(=O)C(F)(F)F)CC1,326.12208,[M+FA]-,60.0,val,CC(C)(C)OC(=O)N1CCC(C(=O)C(F)(F)F)CC1 +450646,CC(C)(C)OC(=O)N1CCC(C(=O)C(F)(F)F)CC1,326.12208,[M+FA]-,15.0,val,CC(C)(C)OC(=O)N1CCC(C(=O)C(F)(F)F)CC1 +450647,CC(C)(C)OC(=O)N1CCC(C(=O)C(F)(F)F)CC1,326.12208,[M+FA]-,20.0,val,CC(C)(C)OC(=O)N1CCC(C(=O)C(F)(F)F)CC1 +450648,CC1CC(C)CN(C(=O)c2nn(C)cc2I)C1,348.05674,[M+H]+,20.0,val,CC1CC(C)CN(C(=O)c2nn(C)cc2I)C1 +450649,CC1CC(C)CN(C(=O)c2nn(C)cc2I)C1,348.05674,[M+H]+,20.0,val,CC1CC(C)CN(C(=O)c2nn(C)cc2I)C1 +450650,CC1CC(C)CN(C(=O)c2nn(C)cc2I)C1,348.05674,[M+H]+,45.0,val,CC1CC(C)CN(C(=O)c2nn(C)cc2I)C1 +450651,CC1CC(C)CN(C(=O)c2nn(C)cc2I)C1,348.05674,[M+H]+,60.0,val,CC1CC(C)CN(C(=O)c2nn(C)cc2I)C1 +450652,CC1CC(C)CN(C(=O)c2nn(C)cc2I)C1,348.05674,[M+H]+,20.0,val,CC1CC(C)CN(C(=O)c2nn(C)cc2I)C1 +450653,CC1CC(C)CN(C(=O)c2nn(C)cc2I)C1,348.05674,[M+H]+,45.0,val,CC1CC(C)CN(C(=O)c2nn(C)cc2I)C1 +450654,CC1CC(C)CN(C(=O)c2nn(C)cc2I)C1,348.05674,[M+H]+,60.0,val,CC1CC(C)CN(C(=O)c2nn(C)cc2I)C1 +450655,CC1CC(C)CN(C(=O)c2nn(C)cc2I)C1,348.05674,[M+H]+,20.0,val,CC1CC(C)CN(C(=O)c2nn(C)cc2I)C1 +450656,Cc1nsc(N2CCOC(C(=O)N3CCSCC3)C2)n1,315.09439,[M+H]+,20.0,val,Cc1nsc(N2CCOC(C(=O)N3CCSCC3)C2)n1 +450657,Cc1nsc(N2CCOC(C(=O)N3CCSCC3)C2)n1,315.09439,[M+H]+,20.0,val,Cc1nsc(N2CCOC(C(=O)N3CCSCC3)C2)n1 +450658,Cc1nsc(N2CCOC(C(=O)N3CCSCC3)C2)n1,315.09439,[M+H]+,45.0,val,Cc1nsc(N2CCOC(C(=O)N3CCSCC3)C2)n1 +450659,Cc1nsc(N2CCOC(C(=O)N3CCSCC3)C2)n1,315.09439,[M+H]+,60.0,val,Cc1nsc(N2CCOC(C(=O)N3CCSCC3)C2)n1 +450660,Cc1nsc(N2CCOC(C(=O)N3CCSCC3)C2)n1,315.09439,[M+H]+,20.0,val,Cc1nsc(N2CCOC(C(=O)N3CCSCC3)C2)n1 +450661,Cc1nsc(N2CCOC(C(=O)N3CCSCC3)C2)n1,315.09439,[M+H]+,20.0,val,Cc1nsc(N2CCOC(C(=O)N3CCSCC3)C2)n1 +450662,Cc1nsc(N2CCOC(C(=O)N3CCSCC3)C2)n1,315.09439,[M+H]+,45.0,val,Cc1nsc(N2CCOC(C(=O)N3CCSCC3)C2)n1 +450663,Cc1nsc(N2CCOC(C(=O)N3CCSCC3)C2)n1,315.09439,[M+H]+,60.0,val,Cc1nsc(N2CCOC(C(=O)N3CCSCC3)C2)n1 +450664,CCC(NC(=O)N1CCS(=O)(=O)CC1)c1nc(C)cs1,316.07951,[M-H]-,20.0,val,CCC(NC(=O)N1CCS(=O)(=O)CC1)c1nc(C)cs1 +450665,CCC(NC(=O)N1CCS(=O)(=O)CC1)c1nc(C)cs1,316.07951,[M-H]-,20.0,val,CCC(NC(=O)N1CCS(=O)(=O)CC1)c1nc(C)cs1 +450666,CCC(NC(=O)N1CCS(=O)(=O)CC1)c1nc(C)cs1,316.07951,[M-H]-,60.0,val,CCC(NC(=O)N1CCS(=O)(=O)CC1)c1nc(C)cs1 +450667,CCC(NC(=O)N1CCS(=O)(=O)CC1)c1nc(C)cs1,316.07951,[M-H]-,15.0,val,CCC(NC(=O)N1CCS(=O)(=O)CC1)c1nc(C)cs1 +450668,CCC(NC(=O)N1CCS(=O)(=O)CC1)c1nc(C)cs1,316.07951,[M-H]-,20.0,val,CCC(NC(=O)N1CCS(=O)(=O)CC1)c1nc(C)cs1 +450669,CCC(NC(=O)N1CCS(=O)(=O)CC1)c1nc(C)cs1,318.09406,[M+H]+,20.0,val,CCC(NC(=O)N1CCS(=O)(=O)CC1)c1nc(C)cs1 +450670,CCC(NC(=O)N1CCS(=O)(=O)CC1)c1nc(C)cs1,318.09406,[M+H]+,20.0,val,CCC(NC(=O)N1CCS(=O)(=O)CC1)c1nc(C)cs1 +450671,CCC(NC(=O)N1CCS(=O)(=O)CC1)c1nc(C)cs1,318.09406,[M+H]+,60.0,val,CCC(NC(=O)N1CCS(=O)(=O)CC1)c1nc(C)cs1 +450672,CCC(NC(=O)N1CCS(=O)(=O)CC1)c1nc(C)cs1,318.09406,[M+H]+,30.0,val,CCC(NC(=O)N1CCS(=O)(=O)CC1)c1nc(C)cs1 +450673,CCC(NC(=O)N1CCS(=O)(=O)CC1)c1nc(C)cs1,318.09406,[M+H]+,20.0,val,CCC(NC(=O)N1CCS(=O)(=O)CC1)c1nc(C)cs1 +450674,COc1nn(C)cc1C(=O)NCC1(O)CSCCSC1,300.0835,[M+H-H2O]+,20.0,val,COc1nn(C)cc1C(=O)NCC1(O)CSCCSC1 +450675,COc1nn(C)cc1C(=O)NCC1(O)CSCCSC1,300.0835,[M+H-H2O]+,20.0,val,COc1nn(C)cc1C(=O)NCC1(O)CSCCSC1 +450676,COc1nn(C)cc1C(=O)NCC1(O)CSCCSC1,300.0835,[M+H-H2O]+,60.0,val,COc1nn(C)cc1C(=O)NCC1(O)CSCCSC1 +450677,COc1nn(C)cc1C(=O)NCC1(O)CSCCSC1,300.0835,[M+H-H2O]+,30.0,val,COc1nn(C)cc1C(=O)NCC1(O)CSCCSC1 +450678,COc1nn(C)cc1C(=O)NCC1(O)CSCCSC1,300.0835,[M+H-H2O]+,20.0,val,COc1nn(C)cc1C(=O)NCC1(O)CSCCSC1 +450679,COc1nn(C)cc1C(=O)NCC1(O)CSCCSC1,318.09406,[M+H]+,20.0,val,COc1nn(C)cc1C(=O)NCC1(O)CSCCSC1 +450680,COc1nn(C)cc1C(=O)NCC1(O)CSCCSC1,318.09406,[M+H]+,20.0,val,COc1nn(C)cc1C(=O)NCC1(O)CSCCSC1 +450681,COc1nn(C)cc1C(=O)NCC1(O)CSCCSC1,318.09406,[M+H]+,60.0,val,COc1nn(C)cc1C(=O)NCC1(O)CSCCSC1 +450682,COc1nn(C)cc1C(=O)NCC1(O)CSCCSC1,318.09406,[M+H]+,15.0,val,COc1nn(C)cc1C(=O)NCC1(O)CSCCSC1 +450683,COc1nn(C)cc1C(=O)NCC1(O)CSCCSC1,318.09406,[M+H]+,20.0,val,COc1nn(C)cc1C(=O)NCC1(O)CSCCSC1 +450684,O=C(CC1(O)CCCCC1)NCCc1nc(=O)o[nH]1,268.13028,[M-H]-,20.0,val,O=C(CC1(O)CCCCC1)NCCc1nc(=O)o[nH]1 +450685,O=C(CC1(O)CCCCC1)NCCc1nc(=O)o[nH]1,268.13028,[M-H]-,20.0,val,O=C(CC1(O)CCCCC1)NCCc1nc(=O)o[nH]1 +450686,O=C(CC1(O)CCCCC1)NCCc1nc(=O)o[nH]1,268.13028,[M-H]-,60.0,val,O=C(CC1(O)CCCCC1)NCCc1nc(=O)o[nH]1 +450687,O=C(CC1(O)CCCCC1)NCCc1nc(=O)o[nH]1,268.13028,[M-H]-,30.0,val,O=C(CC1(O)CCCCC1)NCCc1nc(=O)o[nH]1 +450688,O=C(CC1(O)CCCCC1)NCCc1nc(=O)o[nH]1,268.13028,[M-H]-,20.0,val,O=C(CC1(O)CCCCC1)NCCc1nc(=O)o[nH]1 +450689,O=C(CC1(O)CCCCC1)NCCc1nc(=O)o[nH]1,268.13028,[M-H]-,60.0,val,O=C(CC1(O)CCCCC1)NCCc1nc(=O)o[nH]1 +450690,O=C(CC1(O)CCCCC1)NCCc1nc(=O)o[nH]1,268.13028,[M-H]-,30.0,val,O=C(CC1(O)CCCCC1)NCCc1nc(=O)o[nH]1 +450691,O=C(CC1(O)CCCCC1)NCCc1nc(=O)o[nH]1,268.13028,[M-H]-,20.0,val,O=C(CC1(O)CCCCC1)NCCc1nc(=O)o[nH]1 +450692,O=C(CC1(O)CCCCC1)NCCc1nc(=O)o[nH]1,252.13427,[M+H-H2O]+,20.0,val,O=C(CC1(O)CCCCC1)NCCc1nc(=O)o[nH]1 +450693,O=C(CC1(O)CCCCC1)NCCc1nc(=O)o[nH]1,252.13427,[M+H-H2O]+,20.0,val,O=C(CC1(O)CCCCC1)NCCc1nc(=O)o[nH]1 +450694,O=C(CC1(O)CCCCC1)NCCc1nc(=O)o[nH]1,252.13427,[M+H-H2O]+,60.0,val,O=C(CC1(O)CCCCC1)NCCc1nc(=O)o[nH]1 +450695,O=C(CC1(O)CCCCC1)NCCc1nc(=O)o[nH]1,252.13427,[M+H-H2O]+,15.0,val,O=C(CC1(O)CCCCC1)NCCc1nc(=O)o[nH]1 +450696,O=C(CC1(O)CCCCC1)NCCc1nc(=O)o[nH]1,252.13427,[M+H-H2O]+,20.0,val,O=C(CC1(O)CCCCC1)NCCc1nc(=O)o[nH]1 +450697,O=C(CC1(O)CCCCC1)NCCc1nc(=O)o[nH]1,270.14483,[M+H]+,20.0,val,O=C(CC1(O)CCCCC1)NCCc1nc(=O)o[nH]1 +450698,O=C(CC1(O)CCCCC1)NCCc1nc(=O)o[nH]1,270.14483,[M+H]+,20.0,val,O=C(CC1(O)CCCCC1)NCCc1nc(=O)o[nH]1 +450699,O=C(CC1(O)CCCCC1)NCCc1nc(=O)o[nH]1,270.14483,[M+H]+,60.0,val,O=C(CC1(O)CCCCC1)NCCc1nc(=O)o[nH]1 +450700,O=C(CC1(O)CCCCC1)NCCc1nc(=O)o[nH]1,270.14483,[M+H]+,15.0,val,O=C(CC1(O)CCCCC1)NCCc1nc(=O)o[nH]1 +450701,O=C(CC1(O)CCCCC1)NCCc1nc(=O)o[nH]1,270.14483,[M+H]+,20.0,val,O=C(CC1(O)CCCCC1)NCCc1nc(=O)o[nH]1 +450702,CO[C@H]1C[C@@H](C(N)=O)N(C(=O)C2CC(=O)N(C)C2)C1,270.14483,[M+H]+,20.0,val,CO[C@H]1C[C@@H](C(N)=O)N(C(=O)C2CC(=O)N(C)C2)C1 +450703,CO[C@H]1C[C@@H](C(N)=O)N(C(=O)C2CC(=O)N(C)C2)C1,270.14483,[M+H]+,20.0,val,CO[C@H]1C[C@@H](C(N)=O)N(C(=O)C2CC(=O)N(C)C2)C1 +450704,CO[C@H]1C[C@@H](C(N)=O)N(C(=O)C2CC(=O)N(C)C2)C1,270.14483,[M+H]+,60.0,val,CO[C@H]1C[C@@H](C(N)=O)N(C(=O)C2CC(=O)N(C)C2)C1 +450705,CO[C@H]1C[C@@H](C(N)=O)N(C(=O)C2CC(=O)N(C)C2)C1,270.14483,[M+H]+,15.0,val,CO[C@H]1C[C@@H](C(N)=O)N(C(=O)C2CC(=O)N(C)C2)C1 +450706,CO[C@H]1C[C@@H](C(N)=O)N(C(=O)C2CC(=O)N(C)C2)C1,270.14483,[M+H]+,20.0,val,CO[C@H]1C[C@@H](C(N)=O)N(C(=O)C2CC(=O)N(C)C2)C1 +450707,CC(C)(C)OC(=O)N1CCC2(CC1)NC(=O)NC2=O,268.13028,[M-H]-,45.0,val,CC(C)(C)OC(=O)N1CCC2(CC1)NC(=O)NC2=O +450708,CC(C)(C)OC(=O)N1CCC2(CC1)NC(=O)NC2=O,268.13028,[M-H]-,45.0,val,CC(C)(C)OC(=O)N1CCC2(CC1)NC(=O)NC2=O +450709,CC(C)(C)OC(=O)N1CCC2(CC1)NC(=O)NC2=O,268.13028,[M-H]-,45.0,val,CC(C)(C)OC(=O)N1CCC2(CC1)NC(=O)NC2=O +450710,CC(C)(C)OC(=O)N1CCC2(CC1)NC(=O)NC2=O,268.13028,[M-H]-,20.0,val,CC(C)(C)OC(=O)N1CCC2(CC1)NC(=O)NC2=O +450711,CC(C)(C)OC(=O)N1CCC2(CC1)NC(=O)NC2=O,268.13028,[M-H]-,60.0,val,CC(C)(C)OC(=O)N1CCC2(CC1)NC(=O)NC2=O +450712,O=C(NCC1CCN(CC(F)(F)F)C1)N1CCS(=O)(=O)CC1,342.11047,[M-H]-,20.0,val,O=C(NCC1CCN(CC(F)(F)F)C1)N1CCS(=O)(=O)CC1 +450713,O=C(NCC1CCN(CC(F)(F)F)C1)N1CCS(=O)(=O)CC1,342.11047,[M-H]-,20.0,val,O=C(NCC1CCN(CC(F)(F)F)C1)N1CCS(=O)(=O)CC1 +450714,O=C(NCC1CCN(CC(F)(F)F)C1)N1CCS(=O)(=O)CC1,342.11047,[M-H]-,60.0,val,O=C(NCC1CCN(CC(F)(F)F)C1)N1CCS(=O)(=O)CC1 +450715,O=C(NCC1CCN(CC(F)(F)F)C1)N1CCS(=O)(=O)CC1,342.11047,[M-H]-,30.0,val,O=C(NCC1CCN(CC(F)(F)F)C1)N1CCS(=O)(=O)CC1 +450716,O=C(NCC1CCN(CC(F)(F)F)C1)N1CCS(=O)(=O)CC1,342.11047,[M-H]-,20.0,val,O=C(NCC1CCN(CC(F)(F)F)C1)N1CCS(=O)(=O)CC1 +450717,O=C(NCC1CCN(CC(F)(F)F)C1)N1CCS(=O)(=O)CC1,342.11047,[M-H]-,60.0,val,O=C(NCC1CCN(CC(F)(F)F)C1)N1CCS(=O)(=O)CC1 +450718,O=C(NCC1CCN(CC(F)(F)F)C1)N1CCS(=O)(=O)CC1,342.11047,[M-H]-,30.0,val,O=C(NCC1CCN(CC(F)(F)F)C1)N1CCS(=O)(=O)CC1 +450719,O=C(NCC1CCN(CC(F)(F)F)C1)N1CCS(=O)(=O)CC1,342.11047,[M-H]-,20.0,val,O=C(NCC1CCN(CC(F)(F)F)C1)N1CCS(=O)(=O)CC1 +450720,O=C(NCC1CCN(CC(F)(F)F)C1)N1CCS(=O)(=O)CC1,378.08715,[M+Cl]-,20.0,val,O=C(NCC1CCN(CC(F)(F)F)C1)N1CCS(=O)(=O)CC1 +450721,O=C(NCC1CCN(CC(F)(F)F)C1)N1CCS(=O)(=O)CC1,378.08715,[M+Cl]-,20.0,val,O=C(NCC1CCN(CC(F)(F)F)C1)N1CCS(=O)(=O)CC1 +450722,O=C(NCC1CCN(CC(F)(F)F)C1)N1CCS(=O)(=O)CC1,378.08715,[M+Cl]-,60.0,val,O=C(NCC1CCN(CC(F)(F)F)C1)N1CCS(=O)(=O)CC1 +450723,O=C(NCC1CCN(CC(F)(F)F)C1)N1CCS(=O)(=O)CC1,378.08715,[M+Cl]-,30.0,val,O=C(NCC1CCN(CC(F)(F)F)C1)N1CCS(=O)(=O)CC1 +450724,O=C(NCC1CCN(CC(F)(F)F)C1)N1CCS(=O)(=O)CC1,378.08715,[M+Cl]-,20.0,val,O=C(NCC1CCN(CC(F)(F)F)C1)N1CCS(=O)(=O)CC1 +450725,O=C(NCC1CCN(CC(F)(F)F)C1)N1CCS(=O)(=O)CC1,378.08715,[M+Cl]-,60.0,val,O=C(NCC1CCN(CC(F)(F)F)C1)N1CCS(=O)(=O)CC1 +450726,O=C(NCC1CCN(CC(F)(F)F)C1)N1CCS(=O)(=O)CC1,378.08715,[M+Cl]-,30.0,val,O=C(NCC1CCN(CC(F)(F)F)C1)N1CCS(=O)(=O)CC1 +450727,O=C(NCC1CCN(CC(F)(F)F)C1)N1CCS(=O)(=O)CC1,378.08715,[M+Cl]-,20.0,val,O=C(NCC1CCN(CC(F)(F)F)C1)N1CCS(=O)(=O)CC1 +450728,O=C(NCC1CCN(CC(F)(F)F)C1)N1CCS(=O)(=O)CC1,388.11595,[M+FA]-,20.0,val,O=C(NCC1CCN(CC(F)(F)F)C1)N1CCS(=O)(=O)CC1 +450729,O=C(NCC1CCN(CC(F)(F)F)C1)N1CCS(=O)(=O)CC1,388.11595,[M+FA]-,20.0,val,O=C(NCC1CCN(CC(F)(F)F)C1)N1CCS(=O)(=O)CC1 +450730,O=C(NCC1CCN(CC(F)(F)F)C1)N1CCS(=O)(=O)CC1,388.11595,[M+FA]-,60.0,val,O=C(NCC1CCN(CC(F)(F)F)C1)N1CCS(=O)(=O)CC1 +450731,O=C(NCC1CCN(CC(F)(F)F)C1)N1CCS(=O)(=O)CC1,388.11595,[M+FA]-,15.0,val,O=C(NCC1CCN(CC(F)(F)F)C1)N1CCS(=O)(=O)CC1 +450732,O=C(NCC1CCN(CC(F)(F)F)C1)N1CCS(=O)(=O)CC1,388.11595,[M+FA]-,20.0,val,O=C(NCC1CCN(CC(F)(F)F)C1)N1CCS(=O)(=O)CC1 +450733,O=C(NCC1CCN(CC(F)(F)F)C1)N1CCS(=O)(=O)CC1,388.11595,[M+FA]-,60.0,val,O=C(NCC1CCN(CC(F)(F)F)C1)N1CCS(=O)(=O)CC1 +450734,O=C(NCC1CCN(CC(F)(F)F)C1)N1CCS(=O)(=O)CC1,388.11595,[M+FA]-,15.0,val,O=C(NCC1CCN(CC(F)(F)F)C1)N1CCS(=O)(=O)CC1 +450735,O=C(NCC1CCN(CC(F)(F)F)C1)N1CCS(=O)(=O)CC1,388.11595,[M+FA]-,20.0,val,O=C(NCC1CCN(CC(F)(F)F)C1)N1CCS(=O)(=O)CC1 +450736,O=C(NCC1CCN(CC(F)(F)F)C1)N1CCS(=O)(=O)CC1,344.12502,[M+H]+,20.0,val,O=C(NCC1CCN(CC(F)(F)F)C1)N1CCS(=O)(=O)CC1 +450737,O=C(NCC1CCN(CC(F)(F)F)C1)N1CCS(=O)(=O)CC1,344.12502,[M+H]+,20.0,val,O=C(NCC1CCN(CC(F)(F)F)C1)N1CCS(=O)(=O)CC1 +450738,O=C(NCC1CCN(CC(F)(F)F)C1)N1CCS(=O)(=O)CC1,344.12502,[M+H]+,60.0,val,O=C(NCC1CCN(CC(F)(F)F)C1)N1CCS(=O)(=O)CC1 +450739,O=C(NCC1CCN(CC(F)(F)F)C1)N1CCS(=O)(=O)CC1,344.12502,[M+H]+,30.0,val,O=C(NCC1CCN(CC(F)(F)F)C1)N1CCS(=O)(=O)CC1 +450740,O=C(NCC1CCN(CC(F)(F)F)C1)N1CCS(=O)(=O)CC1,344.12502,[M+H]+,20.0,val,O=C(NCC1CCN(CC(F)(F)F)C1)N1CCS(=O)(=O)CC1 +450741,O=C(NCC1CCN(CC(F)(F)F)C1)N1CCS(=O)(=O)CC1,344.12502,[M+H]+,60.0,val,O=C(NCC1CCN(CC(F)(F)F)C1)N1CCS(=O)(=O)CC1 +450742,O=C(NCC1CCN(CC(F)(F)F)C1)N1CCS(=O)(=O)CC1,344.12502,[M+H]+,30.0,val,O=C(NCC1CCN(CC(F)(F)F)C1)N1CCS(=O)(=O)CC1 +450743,O=C(NCC1CCN(CC(F)(F)F)C1)N1CCS(=O)(=O)CC1,344.12502,[M+H]+,20.0,val,O=C(NCC1CCN(CC(F)(F)F)C1)N1CCS(=O)(=O)CC1 +450744,CC(C)(O)CCCCCC1C=CC(=O)O1,195.13796,[M+H-H2O]+,15.0,val,CC(C)(O)CCCCCC1C=CC(=O)O1 +450745,CC(C)(O)CCCCCC1C=CC(=O)O1,195.13796,[M+H-H2O]+,15.0,val,CC(C)(O)CCCCCC1C=CC(=O)O1 +450746,CC(C)(O)CCCCCC1C=CC(=O)O1,195.13796,[M+H-H2O]+,20.0,val,CC(C)(O)CCCCCC1C=CC(=O)O1 +450747,CC(C)(O)CCCCCC1C=CC(=O)O1,195.13796,[M+H-H2O]+,60.0,val,CC(C)(O)CCCCCC1C=CC(=O)O1 +450748,CC(C)(O)CCCCCC1C=CC(=O)O1,195.13796,[M+H-H2O]+,15.0,val,CC(C)(O)CCCCCC1C=CC(=O)O1 +450749,CC1(C)COC(=O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,327.08522,[M+Cl]-,20.0,val,CC1(C)COC(=O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +450750,CC1(C)COC(=O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,327.08522,[M+Cl]-,20.0,val,CC1(C)COC(=O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +450751,CC1(C)COC(=O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,327.08522,[M+Cl]-,15.0,val,CC1(C)COC(=O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +450752,CC1(C)COC(=O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,327.08522,[M+Cl]-,20.0,val,CC1(C)COC(=O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +450753,CC1(C)COC(=O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,337.11402,[M+FA]-,20.0,val,CC1(C)COC(=O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +450754,CC1(C)COC(=O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,337.11402,[M+FA]-,20.0,val,CC1(C)COC(=O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +450755,CC1(C)COC(=O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,337.11402,[M+FA]-,60.0,val,CC1(C)COC(=O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +450756,CC1(C)COC(=O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,337.11402,[M+FA]-,15.0,val,CC1(C)COC(=O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +450757,CC1(C)COC(=O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,337.11402,[M+FA]-,20.0,val,CC1(C)COC(=O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +450758,CC1(C)COC(=O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,293.12309,[M+H]+,20.0,val,CC1(C)COC(=O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +450759,CC1(C)COC(=O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,293.12309,[M+H]+,20.0,val,CC1(C)COC(=O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +450760,CC1(C)COC(=O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,310.14964,[M+NH4]+,20.0,val,CC1(C)COC(=O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +450761,CC1(C)COC(=O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,310.14964,[M+NH4]+,20.0,val,CC1(C)COC(=O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +450762,CC1(C)COC(=O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,310.14964,[M+NH4]+,60.0,val,CC1(C)COC(=O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +450763,CC1(C)COC(=O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,310.14964,[M+NH4]+,15.0,val,CC1(C)COC(=O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +450764,CC1(C)COC(=O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,310.14964,[M+NH4]+,20.0,val,CC1(C)COC(=O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +450765,O=C(NS(=O)(=O)CC1CCCCO1)C1CCCC1,274.11185,[M-H]-,20.0,val,O=C(NS(=O)(=O)CC1CCCCO1)C1CCCC1 +450766,O=C(NS(=O)(=O)CC1CCCCO1)C1CCCC1,274.11185,[M-H]-,20.0,val,O=C(NS(=O)(=O)CC1CCCCO1)C1CCCC1 +450767,O=C(NS(=O)(=O)CC1CCCCO1)C1CCCC1,274.11185,[M-H]-,60.0,val,O=C(NS(=O)(=O)CC1CCCCO1)C1CCCC1 +450768,O=C(NS(=O)(=O)CC1CCCCO1)C1CCCC1,274.11185,[M-H]-,20.0,val,O=C(NS(=O)(=O)CC1CCCCO1)C1CCCC1 +450769,O=C(NS(=O)(=O)CC1CCCCO1)C1CCCC1,274.11185,[M-H]-,45.0,val,O=C(NS(=O)(=O)CC1CCCCO1)C1CCCC1 +450770,O=C(NS(=O)(=O)CC1CCCCO1)C1CCCC1,274.11185,[M-H]-,60.0,val,O=C(NS(=O)(=O)CC1CCCCO1)C1CCCC1 +450771,O=C(NS(=O)(=O)CC1CCCCO1)C1CCCC1,274.11185,[M-H]-,45.0,val,O=C(NS(=O)(=O)CC1CCCCO1)C1CCCC1 +450772,CC1(C(=O)N2CCC(CS(C)(=O)=O)CC2)COC1,276.1264,[M+H]+,20.0,val,CC1(C(=O)N2CCC(CS(C)(=O)=O)CC2)COC1 +450773,CC1(C(=O)N2CCC(CS(C)(=O)=O)CC2)COC1,276.1264,[M+H]+,20.0,val,CC1(C(=O)N2CCC(CS(C)(=O)=O)CC2)COC1 +450774,CC1(C(=O)N2CCC(CS(C)(=O)=O)CC2)COC1,276.1264,[M+H]+,60.0,val,CC1(C(=O)N2CCC(CS(C)(=O)=O)CC2)COC1 +450775,CC1(C(=O)N2CCC(CS(C)(=O)=O)CC2)COC1,276.1264,[M+H]+,20.0,val,CC1(C(=O)N2CCC(CS(C)(=O)=O)CC2)COC1 +450776,CC1(C(=O)N2CCC(CS(C)(=O)=O)CC2)COC1,276.1264,[M+H]+,45.0,val,CC1(C(=O)N2CCC(CS(C)(=O)=O)CC2)COC1 +450777,O=C(NS(=O)(=O)CC1CCCCO1)C1CCCC1,276.1264,[M+H]+,15.0,val,O=C(NS(=O)(=O)CC1CCCCO1)C1CCCC1 +450778,O=C(NS(=O)(=O)CC1CCCCO1)C1CCCC1,276.1264,[M+H]+,15.0,val,O=C(NS(=O)(=O)CC1CCCCO1)C1CCCC1 +450779,O=C(NS(=O)(=O)CC1CCCCO1)C1CCCC1,276.1264,[M+H]+,60.0,val,O=C(NS(=O)(=O)CC1CCCCO1)C1CCCC1 +450780,O=C(NS(=O)(=O)CC1CCCCO1)C1CCCC1,276.1264,[M+H]+,20.0,val,O=C(NS(=O)(=O)CC1CCCCO1)C1CCCC1 +450781,O=C(NS(=O)(=O)CC1CCCCO1)C1CCCC1,276.1264,[M+H]+,15.0,val,O=C(NS(=O)(=O)CC1CCCCO1)C1CCCC1 +450782,CO[C@@H]1CCN(C(=O)C(C)(C)S(=O)(=O)C2CC2)C1,276.1264,[M+H]+,20.0,val,CO[C@@H]1CCN(C(=O)C(C)(C)S(=O)(=O)C2CC2)C1 +450783,CO[C@@H]1CCN(C(=O)C(C)(C)S(=O)(=O)C2CC2)C1,276.1264,[M+H]+,20.0,val,CO[C@@H]1CCN(C(=O)C(C)(C)S(=O)(=O)C2CC2)C1 +450784,CO[C@@H]1CCN(C(=O)C(C)(C)S(=O)(=O)C2CC2)C1,276.1264,[M+H]+,60.0,val,CO[C@@H]1CCN(C(=O)C(C)(C)S(=O)(=O)C2CC2)C1 +450785,CO[C@@H]1CCN(C(=O)C(C)(C)S(=O)(=O)C2CC2)C1,276.1264,[M+H]+,30.0,val,CO[C@@H]1CCN(C(=O)C(C)(C)S(=O)(=O)C2CC2)C1 +450786,CO[C@@H]1CCN(C(=O)C(C)(C)S(=O)(=O)C2CC2)C1,276.1264,[M+H]+,20.0,val,CO[C@@H]1CCN(C(=O)C(C)(C)S(=O)(=O)C2CC2)C1 +450787,CO[C@@H]1CCN(C(=O)C(C)(C)S(=O)(=O)C2CC2)C1,276.1264,[M+H]+,60.0,val,CO[C@@H]1CCN(C(=O)C(C)(C)S(=O)(=O)C2CC2)C1 +450788,CO[C@@H]1CCN(C(=O)C(C)(C)S(=O)(=O)C2CC2)C1,276.1264,[M+H]+,30.0,val,CO[C@@H]1CCN(C(=O)C(C)(C)S(=O)(=O)C2CC2)C1 +450789,CO[C@@H]1CCN(C(=O)C(C)(C)S(=O)(=O)C2CC2)C1,276.1264,[M+H]+,20.0,val,CO[C@@H]1CCN(C(=O)C(C)(C)S(=O)(=O)C2CC2)C1 +450790,CCOC(=O)C1CN(C(=O)OC(C)(C)C)CCS1,298.10835,[M+Na]+,20.0,val,CCOC(=O)C1CN(C(=O)OC(C)(C)C)CCS1 +450791,CCOC(=O)C1CN(C(=O)OC(C)(C)C)CCS1,298.10835,[M+Na]+,20.0,val,CCOC(=O)C1CN(C(=O)OC(C)(C)C)CCS1 +450792,CCOC(=O)C1CN(C(=O)OC(C)(C)C)CCS1,298.10835,[M+Na]+,30.0,val,CCOC(=O)C1CN(C(=O)OC(C)(C)C)CCS1 +450793,CCOC(=O)C1CN(C(=O)OC(C)(C)C)CCS1,298.10835,[M+Na]+,20.0,val,CCOC(=O)C1CN(C(=O)OC(C)(C)C)CCS1 +450794,CS/C=C/C(=O)NCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,322.0966,[M-H]-,20.0,val,CS/C=C/C(=O)NCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +450795,CS/C=C/C(=O)NCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,322.0966,[M-H]-,20.0,val,CS/C=C/C(=O)NCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +450796,CS/C=C/C(=O)NCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,322.0966,[M-H]-,60.0,val,CS/C=C/C(=O)NCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +450797,CS/C=C/C(=O)NCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,322.0966,[M-H]-,30.0,val,CS/C=C/C(=O)NCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +450798,CS/C=C/C(=O)NCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,322.0966,[M-H]-,20.0,val,CS/C=C/C(=O)NCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +450799,CS/C=C/C(=O)NCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,368.10208,[M+FA]-,20.0,val,CS/C=C/C(=O)NCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +450800,CS/C=C/C(=O)NCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,368.10208,[M+FA]-,20.0,val,CS/C=C/C(=O)NCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +450801,CS/C=C/C(=O)NCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,368.10208,[M+FA]-,60.0,val,CS/C=C/C(=O)NCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +450802,CS/C=C/C(=O)NCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,368.10208,[M+FA]-,15.0,val,CS/C=C/C(=O)NCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +450803,CS/C=C/C(=O)NCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,368.10208,[M+FA]-,20.0,val,CS/C=C/C(=O)NCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +450804,CS/C=C/C(=O)NCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,324.11115,[M+H]+,20.0,val,CS/C=C/C(=O)NCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +450805,CS/C=C/C(=O)NCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,324.11115,[M+H]+,20.0,val,CS/C=C/C(=O)NCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +450806,CS/C=C/C(=O)NCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,324.11115,[M+H]+,60.0,val,CS/C=C/C(=O)NCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +450807,CS/C=C/C(=O)NCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,324.11115,[M+H]+,15.0,val,CS/C=C/C(=O)NCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +450808,CS/C=C/C(=O)NCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,324.11115,[M+H]+,20.0,val,CS/C=C/C(=O)NCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +450809,CCC(C)OC(=O)N1CCCCC1CCO,230.17507,[M+H]+,20.0,val,CCC(C)OC(=O)N1CCCCC1CCO +450810,CCC(C)OC(=O)N1CCCCC1CCO,230.17507,[M+H]+,20.0,val,CCC(C)OC(=O)N1CCCCC1CCO +450811,CCC(C)OC(=O)N1CCCCC1CCO,230.17507,[M+H]+,60.0,val,CCC(C)OC(=O)N1CCCCC1CCO +450812,CCC(C)OC(=O)N1CCCCC1CCO,230.17507,[M+H]+,15.0,val,CCC(C)OC(=O)N1CCCCC1CCO +450813,CCC(C)OC(=O)N1CCCCC1CCO,230.17507,[M+H]+,20.0,val,CCC(C)OC(=O)N1CCCCC1CCO +450814,CCC(C)OC(=O)N1CCCCC1CCO,252.15701,[M+Na]+,20.0,val,CCC(C)OC(=O)N1CCCCC1CCO +450815,CCC(C)OC(=O)N1CCCCC1CCO,252.15701,[M+Na]+,20.0,val,CCC(C)OC(=O)N1CCCCC1CCO +450816,CCC(C)OC(=O)N1CCCCC1CCO,252.15701,[M+Na]+,60.0,val,CCC(C)OC(=O)N1CCCCC1CCO +450817,CCC(C)OC(=O)N1CCCCC1CCO,252.15701,[M+Na]+,30.0,val,CCC(C)OC(=O)N1CCCCC1CCO +450818,CCC(C)OC(=O)N1CCCCC1CCO,252.15701,[M+Na]+,20.0,val,CCC(C)OC(=O)N1CCCCC1CCO +450819,CC1(CNC(=O)OC(C)(C)C)CCNCC1,229.19105,[M+H]+,20.0,val,CC1(CNC(=O)OC(C)(C)C)CCNCC1 +450820,CC1(CNC(=O)OC(C)(C)C)CCNCC1,229.19105,[M+H]+,20.0,val,CC1(CNC(=O)OC(C)(C)C)CCNCC1 +450821,CC1(CNC(=O)OC(C)(C)C)CCNCC1,229.19105,[M+H]+,60.0,val,CC1(CNC(=O)OC(C)(C)C)CCNCC1 +450822,CC1(CNC(=O)OC(C)(C)C)CCNCC1,229.19105,[M+H]+,30.0,val,CC1(CNC(=O)OC(C)(C)C)CCNCC1 +450823,CC1(CNC(=O)OC(C)(C)C)CCNCC1,229.19105,[M+H]+,20.0,val,CC1(CNC(=O)OC(C)(C)C)CCNCC1 +450824,CC1(CNC(=O)OC(C)(C)C)CCNCC1,229.19105,[M+H]+,30.0,val,CC1(CNC(=O)OC(C)(C)C)CCNCC1 +450825,CC1(CNC(=O)OC(C)(C)C)CCNCC1,229.19105,[M+H]+,20.0,val,CC1(CNC(=O)OC(C)(C)C)CCNCC1 +450826,CC1(CNC(=O)OC(C)(C)C)CCNCC1,229.19105,[M+H]+,60.0,val,CC1(CNC(=O)OC(C)(C)C)CCNCC1 +450827,O=C(Nc1cnc(Cl)cc1)c1cc(F)c(F)cc1,267.01422,[M-H]-,20.0,val,O=C(Nc1ccc(Cl)nc1)c1ccc(F)c(F)c1 +450828,O=C(Nc1cnc(Cl)cc1)c1cc(F)c(F)cc1,267.01422,[M-H]-,20.0,val,O=C(Nc1ccc(Cl)nc1)c1ccc(F)c(F)c1 +450829,O=C(Nc1cnc(Cl)cc1)c1cc(F)c(F)cc1,267.01422,[M-H]-,60.0,val,O=C(Nc1ccc(Cl)nc1)c1ccc(F)c(F)c1 +450830,O=C(Nc1cnc(Cl)cc1)c1cc(F)c(F)cc1,267.01422,[M-H]-,20.0,val,O=C(Nc1ccc(Cl)nc1)c1ccc(F)c(F)c1 +450831,O=C(Nc1cnc(Cl)cc1)c1cc(F)c(F)cc1,267.01422,[M-H]-,45.0,val,O=C(Nc1ccc(Cl)nc1)c1ccc(F)c(F)c1 +450832,O=C(Nc1cnc(Cl)cc1)c1cc(F)c(F)cc1,269.02877,[M+H]+,45.0,val,O=C(Nc1ccc(Cl)nc1)c1ccc(F)c(F)c1 +450833,O=C(Nc1cnc(Cl)cc1)c1cc(F)c(F)cc1,269.02877,[M+H]+,45.0,val,O=C(Nc1ccc(Cl)nc1)c1ccc(F)c(F)c1 +450834,O=C(Nc1cnc(Cl)cc1)c1cc(F)c(F)cc1,269.02877,[M+H]+,20.0,val,O=C(Nc1ccc(Cl)nc1)c1ccc(F)c(F)c1 +450835,O=C(Nc1cnc(Cl)cc1)c1cc(F)c(F)cc1,269.02877,[M+H]+,60.0,val,O=C(Nc1ccc(Cl)nc1)c1ccc(F)c(F)c1 +450836,O=C(Nc1cnc(Cl)cc1)c1cc(F)c(F)cc1,269.02877,[M+H]+,45.0,val,O=C(Nc1ccc(Cl)nc1)c1ccc(F)c(F)c1 +450837,O=C(Nc1cnc(Cl)cc1)c1cc(F)c(F)cc1,269.02877,[M+H]+,20.0,val,O=C(Nc1ccc(Cl)nc1)c1ccc(F)c(F)c1 +450838,O=C(Nc1cnc(Cl)cc1)c1cc(F)c(F)cc1,269.02877,[M+H]+,20.0,val,O=C(Nc1ccc(Cl)nc1)c1ccc(F)c(F)c1 +450839,O=C(Nc1cnc(Cl)cc1)c1cc(F)c(F)cc1,269.02877,[M+H]+,60.0,val,O=C(Nc1ccc(Cl)nc1)c1ccc(F)c(F)c1 +450840,O=C(Nc1cnc(Cl)cc1)c1cc(F)c(F)cc1,269.02877,[M+H]+,20.0,val,O=C(Nc1ccc(Cl)nc1)c1ccc(F)c(F)c1 +450841,O=C(Nc1cnc(Cl)cc1)c1cc(F)c(F)cc1,269.02877,[M+H]+,45.0,val,O=C(Nc1ccc(Cl)nc1)c1ccc(F)c(F)c1 +450842,N#Cc1c(Cl)ccc(NS(=O)(=O)c2ccc(C(=O)O)s2)c1,340.9463,[M-H]-,20.0,val,N#Cc1cc(NS(=O)(=O)c2ccc(C(=O)O)s2)ccc1Cl +450843,N#Cc1c(Cl)ccc(NS(=O)(=O)c2ccc(C(=O)O)s2)c1,340.9463,[M-H]-,20.0,val,N#Cc1cc(NS(=O)(=O)c2ccc(C(=O)O)s2)ccc1Cl +450844,N#Cc1c(Cl)ccc(NS(=O)(=O)c2ccc(C(=O)O)s2)c1,340.9463,[M-H]-,60.0,val,N#Cc1cc(NS(=O)(=O)c2ccc(C(=O)O)s2)ccc1Cl +450845,N#Cc1c(Cl)ccc(NS(=O)(=O)c2ccc(C(=O)O)s2)c1,340.9463,[M-H]-,20.0,val,N#Cc1cc(NS(=O)(=O)c2ccc(C(=O)O)s2)ccc1Cl +450846,N#Cc1c(Cl)ccc(NS(=O)(=O)c2ccc(C(=O)O)s2)c1,340.9463,[M-H]-,45.0,val,N#Cc1cc(NS(=O)(=O)c2ccc(C(=O)O)s2)ccc1Cl +450847,Ic1ccc2[nH]c3ccc(I)cc3c2c1,417.85952,[M-H]-,20.0,val,Ic1ccc2[nH]c3ccc(I)cc3c2c1 +450848,Ic1ccc2[nH]c3ccc(I)cc3c2c1,417.85952,[M-H]-,20.0,val,Ic1ccc2[nH]c3ccc(I)cc3c2c1 +450849,Ic1ccc2[nH]c3ccc(I)cc3c2c1,417.85952,[M-H]-,45.0,val,Ic1ccc2[nH]c3ccc(I)cc3c2c1 +450850,Ic1ccc2[nH]c3ccc(I)cc3c2c1,417.85952,[M-H]-,60.0,val,Ic1ccc2[nH]c3ccc(I)cc3c2c1 +450851,Ic1ccc2[nH]c3ccc(I)cc3c2c1,417.85952,[M-H]-,20.0,val,Ic1ccc2[nH]c3ccc(I)cc3c2c1 +450852,Ic1ccc2[nH]c3ccc(I)cc3c2c1,417.85952,[M-H]-,60.0,val,Ic1ccc2[nH]c3ccc(I)cc3c2c1 +450853,Ic1ccc2[nH]c3ccc(I)cc3c2c1,417.85952,[M-H]-,45.0,val,Ic1ccc2[nH]c3ccc(I)cc3c2c1 +450854,Ic1ccc2[nH]c3ccc(I)cc3c2c1,417.85952,[M-H]-,20.0,val,Ic1ccc2[nH]c3ccc(I)cc3c2c1 +450855,Ic1ccc2[nH]c3ccc(I)cc3c2c1,453.8362,[M+Cl]-,20.0,val,Ic1ccc2[nH]c3ccc(I)cc3c2c1 +450856,Ic1ccc2[nH]c3ccc(I)cc3c2c1,453.8362,[M+Cl]-,20.0,val,Ic1ccc2[nH]c3ccc(I)cc3c2c1 +450857,Ic1ccc2[nH]c3ccc(I)cc3c2c1,453.8362,[M+Cl]-,60.0,val,Ic1ccc2[nH]c3ccc(I)cc3c2c1 +450858,Ic1ccc2[nH]c3ccc(I)cc3c2c1,453.8362,[M+Cl]-,15.0,val,Ic1ccc2[nH]c3ccc(I)cc3c2c1 +450859,Ic1ccc2[nH]c3ccc(I)cc3c2c1,453.8362,[M+Cl]-,20.0,val,Ic1ccc2[nH]c3ccc(I)cc3c2c1 +450860,Ic1ccc2[nH]c3ccc(I)cc3c2c1,463.865,[M+FA]-,20.0,val,Ic1ccc2[nH]c3ccc(I)cc3c2c1 +450861,Ic1ccc2[nH]c3ccc(I)cc3c2c1,463.865,[M+FA]-,20.0,val,Ic1ccc2[nH]c3ccc(I)cc3c2c1 +450862,O=C(Nc1ccccn1)c1cc(Br)ccc1Cl,310.95813,[M+H]+,20.0,val,O=C(Nc1ccccn1)c1cc(Br)ccc1Cl +450863,O=C(Nc1ccccn1)c1cc(Br)ccc1Cl,310.95813,[M+H]+,20.0,val,O=C(Nc1ccccn1)c1cc(Br)ccc1Cl +450864,O=C(Nc1ccccn1)c1cc(Br)ccc1Cl,310.95813,[M+H]+,60.0,val,O=C(Nc1ccccn1)c1cc(Br)ccc1Cl +450865,O=C(Nc1ccccn1)c1cc(Br)ccc1Cl,310.95813,[M+H]+,30.0,val,O=C(Nc1ccccn1)c1cc(Br)ccc1Cl +450866,O=C(Nc1ccccn1)c1cc(Br)ccc1Cl,310.95813,[M+H]+,20.0,val,O=C(Nc1ccccn1)c1cc(Br)ccc1Cl +450867,O=C(Nc1ccccn1)c1cc(Br)ccc1Cl,310.95813,[M+H]+,30.0,val,O=C(Nc1ccccn1)c1cc(Br)ccc1Cl +450868,O=C(Nc1ccccn1)c1cc(Br)ccc1Cl,310.95813,[M+H]+,20.0,val,O=C(Nc1ccccn1)c1cc(Br)ccc1Cl +450869,O=C(Nc1ccccn1)c1cc(Br)ccc1Cl,310.95813,[M+H]+,60.0,val,O=C(Nc1ccccn1)c1cc(Br)ccc1Cl +450870,N#Cc1cc(S(=O)(=O)NC(=O)Cn2cc(Cl)cn2)cc(Br)c1,400.91163,[M-H]-,20.0,val,N#Cc1cc(Br)cc(S(=O)(=O)NC(=O)Cn2cc(Cl)cn2)c1 +450871,N#Cc1cc(S(=O)(=O)NC(=O)Cn2cc(Cl)cn2)cc(Br)c1,400.91163,[M-H]-,20.0,val,N#Cc1cc(Br)cc(S(=O)(=O)NC(=O)Cn2cc(Cl)cn2)c1 +450872,N#Cc1cc(S(=O)(=O)NC(=O)Cn2cc(Cl)cn2)cc(Br)c1,400.91163,[M-H]-,60.0,val,N#Cc1cc(Br)cc(S(=O)(=O)NC(=O)Cn2cc(Cl)cn2)c1 +450873,N#Cc1cc(S(=O)(=O)NC(=O)Cn2cc(Cl)cn2)cc(Br)c1,400.91163,[M-H]-,20.0,val,N#Cc1cc(Br)cc(S(=O)(=O)NC(=O)Cn2cc(Cl)cn2)c1 +450874,N#Cc1cc(S(=O)(=O)NC(=O)Cn2cc(Cl)cn2)cc(Br)c1,400.91163,[M-H]-,45.0,val,N#Cc1cc(Br)cc(S(=O)(=O)NC(=O)Cn2cc(Cl)cn2)c1 +450875,N#Cc1cc(S(=O)(=O)NC(=O)Cn2cc(Cl)cn2)cc(Br)c1,400.91163,[M-H]-,60.0,val,N#Cc1cc(Br)cc(S(=O)(=O)NC(=O)Cn2cc(Cl)cn2)c1 +450876,N#Cc1cc(S(=O)(=O)NC(=O)Cn2cc(Cl)cn2)cc(Br)c1,400.91163,[M-H]-,20.0,val,N#Cc1cc(Br)cc(S(=O)(=O)NC(=O)Cn2cc(Cl)cn2)c1 +450877,N#Cc1cc(S(=O)(=O)NC(=O)Cn2cc(Cl)cn2)cc(Br)c1,400.91163,[M-H]-,45.0,val,N#Cc1cc(Br)cc(S(=O)(=O)NC(=O)Cn2cc(Cl)cn2)c1 +450878,O=C1CSC(c2c(Cl)cc(Cl)cc2)N1c1nccs1,330.95279,[M+H]+,20.0,val,O=C1CSC(c2ccc(Cl)cc2Cl)N1c1nccs1 +450879,O=C1CSC(c2c(Cl)cc(Cl)cc2)N1c1nccs1,330.95279,[M+H]+,20.0,val,O=C1CSC(c2ccc(Cl)cc2Cl)N1c1nccs1 +450880,O=C1CSC(c2c(Cl)cc(Cl)cc2)N1c1nccs1,330.95279,[M+H]+,30.0,val,O=C1CSC(c2ccc(Cl)cc2Cl)N1c1nccs1 +450881,O=C1CSC(c2c(Cl)cc(Cl)cc2)N1c1nccs1,330.95279,[M+H]+,20.0,val,O=C1CSC(c2ccc(Cl)cc2Cl)N1c1nccs1 +450882,O=C1CSC(c2c(Cl)cc(Cl)cc2)N1c1nccs1,330.95279,[M+H]+,20.0,val,O=C1CSC(c2ccc(Cl)cc2Cl)N1c1nccs1 +450883,N#Cc1cn[nH]c1NC(=O)COc1ccc(Cl)cc1Cl,308.99516,[M-H]-,20.0,val,N#Cc1cn[nH]c1NC(=O)COc1ccc(Cl)cc1Cl +450884,N#Cc1cn[nH]c1NC(=O)COc1ccc(Cl)cc1Cl,308.99516,[M-H]-,20.0,val,N#Cc1cn[nH]c1NC(=O)COc1ccc(Cl)cc1Cl +450885,N#Cc1cn[nH]c1NC(=O)COc1ccc(Cl)cc1Cl,308.99516,[M-H]-,60.0,val,N#Cc1cn[nH]c1NC(=O)COc1ccc(Cl)cc1Cl +450886,N#Cc1cn[nH]c1NC(=O)COc1ccc(Cl)cc1Cl,308.99516,[M-H]-,30.0,val,N#Cc1cn[nH]c1NC(=O)COc1ccc(Cl)cc1Cl +450887,N#Cc1cn[nH]c1NC(=O)COc1ccc(Cl)cc1Cl,308.99516,[M-H]-,20.0,val,N#Cc1cn[nH]c1NC(=O)COc1ccc(Cl)cc1Cl +450888,N#Cc1cn[nH]c1NC(=O)COc1ccc(Cl)cc1Cl,308.99516,[M-H]-,30.0,val,N#Cc1cn[nH]c1NC(=O)COc1ccc(Cl)cc1Cl +450889,N#Cc1cn[nH]c1NC(=O)COc1ccc(Cl)cc1Cl,308.99516,[M-H]-,20.0,val,N#Cc1cn[nH]c1NC(=O)COc1ccc(Cl)cc1Cl +450890,N#Cc1cn[nH]c1NC(=O)COc1ccc(Cl)cc1Cl,308.99516,[M-H]-,60.0,val,N#Cc1cn[nH]c1NC(=O)COc1ccc(Cl)cc1Cl +450891,CCOc1c(Br)ccc2c1sc1c2c(=O)[nH]cn1,322.94954,[M-H]-,20.0,val,CCOc1c(Br)ccc2c1sc1nc[nH]c(=O)c12 +450892,CCOc1c(Br)ccc2c1sc1c2c(=O)[nH]cn1,322.94954,[M-H]-,20.0,val,CCOc1c(Br)ccc2c1sc1nc[nH]c(=O)c12 +450893,CCOc1c(Br)ccc2c1sc1c2c(=O)[nH]cn1,322.94954,[M-H]-,60.0,val,CCOc1c(Br)ccc2c1sc1nc[nH]c(=O)c12 +450894,CCOc1c(Br)ccc2c1sc1c2c(=O)[nH]cn1,322.94954,[M-H]-,30.0,val,CCOc1c(Br)ccc2c1sc1nc[nH]c(=O)c12 +450895,CCOc1c(Br)ccc2c1sc1c2c(=O)[nH]cn1,322.94954,[M-H]-,20.0,val,CCOc1c(Br)ccc2c1sc1nc[nH]c(=O)c12 +450896,CCOc1c(Br)ccc2c1sc1c2c(=O)[nH]cn1,324.96409,[M+H]+,20.0,val,CCOc1c(Br)ccc2c1sc1nc[nH]c(=O)c12 +450897,CCOc1c(Br)ccc2c1sc1c2c(=O)[nH]cn1,324.96409,[M+H]+,20.0,val,CCOc1c(Br)ccc2c1sc1nc[nH]c(=O)c12 +450898,CCOc1c(Br)ccc2c1sc1c2c(=O)[nH]cn1,324.96409,[M+H]+,20.0,val,CCOc1c(Br)ccc2c1sc1nc[nH]c(=O)c12 +450899,CCOc1c(Br)ccc2c1sc1c2c(=O)[nH]cn1,324.96409,[M+H]+,45.0,val,CCOc1c(Br)ccc2c1sc1nc[nH]c(=O)c12 +450900,CCOc1c(Br)ccc2c1sc1c2c(=O)[nH]cn1,324.96409,[M+H]+,20.0,val,CCOc1c(Br)ccc2c1sc1nc[nH]c(=O)c12 +450901,CCOc1c(Br)ccc2c1sc1nc[nH]c(=O)c12,322.94954,[M-H]-,20.0,val,CCOc1c(Br)ccc2c1sc1nc[nH]c(=O)c12 +450902,CCOc1c(Br)ccc2c1sc1nc[nH]c(=O)c12,322.94954,[M-H]-,20.0,val,CCOc1c(Br)ccc2c1sc1nc[nH]c(=O)c12 +450903,CCOc1c(Br)ccc2c1sc1nc[nH]c(=O)c12,322.94954,[M-H]-,45.0,val,CCOc1c(Br)ccc2c1sc1nc[nH]c(=O)c12 +450904,CCOc1c(Br)ccc2c1sc1nc[nH]c(=O)c12,322.94954,[M-H]-,60.0,val,CCOc1c(Br)ccc2c1sc1nc[nH]c(=O)c12 +450905,CCOc1c(Br)ccc2c1sc1nc[nH]c(=O)c12,322.94954,[M-H]-,20.0,val,CCOc1c(Br)ccc2c1sc1nc[nH]c(=O)c12 +450906,CCOc1c(Br)ccc2c1sc1nc[nH]c(=O)c12,324.96409,[M+H]+,20.0,val,CCOc1c(Br)ccc2c1sc1nc[nH]c(=O)c12 +450907,CCOc1c(Br)ccc2c1sc1nc[nH]c(=O)c12,324.96409,[M+H]+,20.0,val,CCOc1c(Br)ccc2c1sc1nc[nH]c(=O)c12 +450908,CCOc1c(Br)ccc2c1sc1nc[nH]c(=O)c12,324.96409,[M+H]+,45.0,val,CCOc1c(Br)ccc2c1sc1nc[nH]c(=O)c12 +450909,CCOc1c(Br)ccc2c1sc1nc[nH]c(=O)c12,324.96409,[M+H]+,60.0,val,CCOc1c(Br)ccc2c1sc1nc[nH]c(=O)c12 +450910,CCOc1c(Br)ccc2c1sc1nc[nH]c(=O)c12,324.96409,[M+H]+,20.0,val,CCOc1c(Br)ccc2c1sc1nc[nH]c(=O)c12 +450911,O=C(Nc1cnccc1)Nc1c(Cl)ccc(Cl)c1,280.00499,[M-H]-,20.0,val,O=C(Nc1cccnc1)Nc1cc(Cl)ccc1Cl +450912,O=C(Nc1cnccc1)Nc1c(Cl)ccc(Cl)c1,280.00499,[M-H]-,20.0,val,O=C(Nc1cccnc1)Nc1cc(Cl)ccc1Cl +450913,O=C(Nc1cnccc1)Nc1c(Cl)ccc(Cl)c1,280.00499,[M-H]-,60.0,val,O=C(Nc1cccnc1)Nc1cc(Cl)ccc1Cl +450914,O=C(Nc1cnccc1)Nc1c(Cl)ccc(Cl)c1,280.00499,[M-H]-,15.0,val,O=C(Nc1cccnc1)Nc1cc(Cl)ccc1Cl +450915,O=C(Nc1cnccc1)Nc1c(Cl)ccc(Cl)c1,280.00499,[M-H]-,20.0,val,O=C(Nc1cccnc1)Nc1cc(Cl)ccc1Cl +450916,O=C(Nc1cnccc1)Nc1c(Cl)ccc(Cl)c1,315.98167,[M+Cl]-,20.0,val,O=C(Nc1cccnc1)Nc1cc(Cl)ccc1Cl +450917,O=C(Nc1cnccc1)Nc1c(Cl)ccc(Cl)c1,315.98167,[M+Cl]-,20.0,val,O=C(Nc1cccnc1)Nc1cc(Cl)ccc1Cl +450918,O=C(Nc1cnccc1)Nc1c(Cl)ccc(Cl)c1,315.98167,[M+Cl]-,60.0,val,O=C(Nc1cccnc1)Nc1cc(Cl)ccc1Cl +450919,O=C(Nc1cnccc1)Nc1c(Cl)ccc(Cl)c1,315.98167,[M+Cl]-,15.0,val,O=C(Nc1cccnc1)Nc1cc(Cl)ccc1Cl +450920,O=C(Nc1cnccc1)Nc1c(Cl)ccc(Cl)c1,315.98167,[M+Cl]-,20.0,val,O=C(Nc1cccnc1)Nc1cc(Cl)ccc1Cl +450921,O=C(Nc1cnccc1)Nc1c(Cl)ccc(Cl)c1,282.01954,[M+H]+,20.0,val,O=C(Nc1cccnc1)Nc1cc(Cl)ccc1Cl +450922,O=C(Nc1cnccc1)Nc1c(Cl)ccc(Cl)c1,282.01954,[M+H]+,20.0,val,O=C(Nc1cccnc1)Nc1cc(Cl)ccc1Cl +450923,O=C(Nc1cnccc1)Nc1c(Cl)ccc(Cl)c1,282.01954,[M+H]+,60.0,val,O=C(Nc1cccnc1)Nc1cc(Cl)ccc1Cl +450924,O=C(Nc1cnccc1)Nc1c(Cl)ccc(Cl)c1,282.01954,[M+H]+,30.0,val,O=C(Nc1cccnc1)Nc1cc(Cl)ccc1Cl +450925,O=C(Nc1cnccc1)Nc1c(Cl)ccc(Cl)c1,282.01954,[M+H]+,20.0,val,O=C(Nc1cccnc1)Nc1cc(Cl)ccc1Cl +450926,O=C(O)CCc1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12,299.98359,[M-H]-,20.0,val,O=C(O)CCc1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12 +450927,O=C(O)CCc1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12,299.98359,[M-H]-,20.0,val,O=C(O)CCc1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12 +450928,O=C(O)CCc1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12,299.98359,[M-H]-,60.0,val,O=C(O)CCc1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12 +450929,O=C(O)CCc1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12,299.98359,[M-H]-,15.0,val,O=C(O)CCc1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12 +450930,O=C(O)CCc1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12,299.98359,[M-H]-,20.0,val,O=C(O)CCc1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12 +450931,O=C(Cn1nnnc1-c1ccc(Cl)cc1)Nc1nccs1,319.01743,[M-H]-,20.0,val,O=C(Cn1nnnc1-c1ccc(Cl)cc1)Nc1nccs1 +450932,O=C(Cn1nnnc1-c1ccc(Cl)cc1)Nc1nccs1,319.01743,[M-H]-,20.0,val,O=C(Cn1nnnc1-c1ccc(Cl)cc1)Nc1nccs1 +450933,O=C(Cn1nnnc1-c1ccc(Cl)cc1)Nc1nccs1,319.01743,[M-H]-,60.0,val,O=C(Cn1nnnc1-c1ccc(Cl)cc1)Nc1nccs1 +450934,O=C(Cn1nnnc1-c1ccc(Cl)cc1)Nc1nccs1,319.01743,[M-H]-,30.0,val,O=C(Cn1nnnc1-c1ccc(Cl)cc1)Nc1nccs1 +450935,O=C(Cn1nnnc1-c1ccc(Cl)cc1)Nc1nccs1,319.01743,[M-H]-,20.0,val,O=C(Cn1nnnc1-c1ccc(Cl)cc1)Nc1nccs1 +450936,O=C(Cn1nnnc1-c1ccc(Cl)cc1)Nc1nccs1,321.03198,[M+H]+,20.0,val,O=C(Cn1nnnc1-c1ccc(Cl)cc1)Nc1nccs1 +450937,O=C(Cn1nnnc1-c1ccc(Cl)cc1)Nc1nccs1,321.03198,[M+H]+,20.0,val,O=C(Cn1nnnc1-c1ccc(Cl)cc1)Nc1nccs1 +450938,O=C(Cn1nnnc1-c1ccc(Cl)cc1)Nc1nccs1,321.03198,[M+H]+,60.0,val,O=C(Cn1nnnc1-c1ccc(Cl)cc1)Nc1nccs1 +450939,O=C(Cn1nnnc1-c1ccc(Cl)cc1)Nc1nccs1,321.03198,[M+H]+,15.0,val,O=C(Cn1nnnc1-c1ccc(Cl)cc1)Nc1nccs1 +450940,O=C(Cn1nnnc1-c1ccc(Cl)cc1)Nc1nccs1,321.03198,[M+H]+,20.0,val,O=C(Cn1nnnc1-c1ccc(Cl)cc1)Nc1nccs1 +450941,O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1ccc(O)cc1,274.04694,[M-H]-,20.0,val,O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1ccc(O)cc1 +450942,O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1ccc(O)cc1,274.04694,[M-H]-,20.0,val,O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1ccc(O)cc1 +450943,O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1ccc(O)cc1,274.04694,[M-H]-,60.0,val,O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1ccc(O)cc1 +450944,O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1ccc(O)cc1,274.04694,[M-H]-,15.0,val,O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1ccc(O)cc1 +450945,O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1ccc(O)cc1,274.04694,[M-H]-,20.0,val,O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1ccc(O)cc1 +450946,O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1ccc(O)cc1,276.0615,[M+H]+,20.0,val,O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1ccc(O)cc1 +450947,O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1ccc(O)cc1,276.0615,[M+H]+,20.0,val,O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1ccc(O)cc1 +450948,O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1ccc(O)cc1,276.0615,[M+H]+,60.0,val,O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1ccc(O)cc1 +450949,O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1ccc(O)cc1,276.0615,[M+H]+,30.0,val,O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1ccc(O)cc1 +450950,O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1ccc(O)cc1,276.0615,[M+H]+,20.0,val,O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1ccc(O)cc1 +450951,O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1ccc(O)cc1,274.04694,[M-H]-,20.0,val,O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1ccc(O)cc1 +450952,O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1ccc(O)cc1,274.04694,[M-H]-,20.0,val,O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1ccc(O)cc1 +450953,O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1ccc(O)cc1,274.04694,[M-H]-,60.0,val,O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1ccc(O)cc1 +450954,O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1ccc(O)cc1,274.04694,[M-H]-,15.0,val,O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1ccc(O)cc1 +450955,O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1ccc(O)cc1,274.04694,[M-H]-,20.0,val,O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1ccc(O)cc1 +450956,O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1ccc(O)cc1,276.0615,[M+H]+,20.0,val,O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1ccc(O)cc1 +450957,O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1ccc(O)cc1,276.0615,[M+H]+,20.0,val,O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1ccc(O)cc1 +450958,O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1ccc(O)cc1,276.0615,[M+H]+,60.0,val,O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1ccc(O)cc1 +450959,O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1ccc(O)cc1,276.0615,[M+H]+,30.0,val,O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1ccc(O)cc1 +450960,O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1ccc(O)cc1,276.0615,[M+H]+,20.0,val,O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1ccc(O)cc1 +450961,O=C(Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1)C1CC1,310.98181,[M-H]-,20.0,val,O=C(Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1)C1CC1 +450962,O=C(Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1)C1CC1,310.98181,[M-H]-,20.0,val,O=C(Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1)C1CC1 +450963,O=C(Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1)C1CC1,310.98181,[M-H]-,45.0,val,O=C(Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1)C1CC1 +450964,O=C(Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1)C1CC1,310.98181,[M-H]-,60.0,val,O=C(Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1)C1CC1 +450965,O=C(Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1)C1CC1,310.98181,[M-H]-,20.0,val,O=C(Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1)C1CC1 +450966,O=C(Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1)C1CC1,310.98181,[M-H]-,20.0,val,O=C(Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1)C1CC1 +450967,O=C(Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1)C1CC1,310.98181,[M-H]-,45.0,val,O=C(Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1)C1CC1 +450968,O=C(Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1)C1CC1,310.98181,[M-H]-,60.0,val,O=C(Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1)C1CC1 +450969,O=C(Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1)C1CC1,346.95849,[M+Cl]-,20.0,val,O=C(Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1)C1CC1 +450970,O=C(Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1)C1CC1,346.95849,[M+Cl]-,20.0,val,O=C(Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1)C1CC1 +450971,O=C(Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1)C1CC1,346.95849,[M+Cl]-,60.0,val,O=C(Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1)C1CC1 +450972,Cc1ccsc1C(=O)N/N=C/c1c(Cl)cccc1Cl,312.99636,[M+H]+,20.0,val,Cc1ccsc1C(=O)N/N=C/c1c(Cl)cccc1Cl +450973,Cc1ccsc1C(=O)N/N=C/c1c(Cl)cccc1Cl,312.99636,[M+H]+,20.0,val,Cc1ccsc1C(=O)N/N=C/c1c(Cl)cccc1Cl +450974,Cc1ccsc1C(=O)N/N=C/c1c(Cl)cccc1Cl,312.99636,[M+H]+,60.0,val,Cc1ccsc1C(=O)N/N=C/c1c(Cl)cccc1Cl +450975,Cc1ccsc1C(=O)N/N=C/c1c(Cl)cccc1Cl,312.99636,[M+H]+,30.0,val,Cc1ccsc1C(=O)N/N=C/c1c(Cl)cccc1Cl +450976,Cc1ccsc1C(=O)N/N=C/c1c(Cl)cccc1Cl,312.99636,[M+H]+,20.0,val,Cc1ccsc1C(=O)N/N=C/c1c(Cl)cccc1Cl +450977,Cc1ccsc1C(=O)N/N=C/c1c(Cl)cccc1Cl,312.99636,[M+H]+,30.0,val,Cc1ccsc1C(=O)N/N=C/c1c(Cl)cccc1Cl +450978,Cc1ccsc1C(=O)N/N=C/c1c(Cl)cccc1Cl,312.99636,[M+H]+,60.0,val,Cc1ccsc1C(=O)N/N=C/c1c(Cl)cccc1Cl +450979,Cc1ccsc1C(=O)N/N=C/c1c(Cl)cccc1Cl,312.99636,[M+H]+,20.0,val,Cc1ccsc1C(=O)N/N=C/c1c(Cl)cccc1Cl +450980,C/C(=N\NC(=O)c1cccs1)c1cc(Cl)ccc1Cl,312.99636,[M+H]+,20.0,val,C/C(=N\NC(=O)c1cccs1)c1cc(Cl)ccc1Cl +450981,C/C(=N\NC(=O)c1cccs1)c1cc(Cl)ccc1Cl,312.99636,[M+H]+,20.0,val,C/C(=N\NC(=O)c1cccs1)c1cc(Cl)ccc1Cl +450982,C/C(=N\NC(=O)c1cccs1)c1cc(Cl)ccc1Cl,312.99636,[M+H]+,60.0,val,C/C(=N\NC(=O)c1cccs1)c1cc(Cl)ccc1Cl +450983,C/C(=N\NC(=O)c1cccs1)c1cc(Cl)ccc1Cl,312.99636,[M+H]+,30.0,val,C/C(=N\NC(=O)c1cccs1)c1cc(Cl)ccc1Cl +450984,C/C(=N\NC(=O)c1cccs1)c1cc(Cl)ccc1Cl,312.99636,[M+H]+,20.0,val,C/C(=N\NC(=O)c1cccs1)c1cc(Cl)ccc1Cl +450985,O=C(Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1)C1CC1,312.99636,[M+H]+,20.0,val,O=C(Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1)C1CC1 +450986,O=C(Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1)C1CC1,312.99636,[M+H]+,20.0,val,O=C(Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1)C1CC1 +450987,O=C(Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1)C1CC1,312.99636,[M+H]+,60.0,val,O=C(Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1)C1CC1 +450988,O=C(Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1)C1CC1,312.99636,[M+H]+,30.0,val,O=C(Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1)C1CC1 +450989,O=C(Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1)C1CC1,312.99636,[M+H]+,20.0,val,O=C(Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1)C1CC1 +450990,O=C(O)c1c(Cn2cccn2)c2ccccc2o1,241.06187,[M-H]-,20.0,val,O=C(O)c1oc2ccccc2c1Cn1cccn1 +450991,O=C(O)c1c(Cn2cccn2)c2ccccc2o1,241.06187,[M-H]-,20.0,val,O=C(O)c1oc2ccccc2c1Cn1cccn1 +450992,O=C(O)c1c(Cn2cccn2)c2ccccc2o1,241.06187,[M-H]-,60.0,val,O=C(O)c1oc2ccccc2c1Cn1cccn1 +450993,O=C(O)c1c(Cn2cccn2)c2ccccc2o1,241.06187,[M-H]-,15.0,val,O=C(O)c1oc2ccccc2c1Cn1cccn1 +450994,O=C(O)c1c(Cn2cccn2)c2ccccc2o1,241.06187,[M-H]-,20.0,val,O=C(O)c1oc2ccccc2c1Cn1cccn1 +450995,O=C(O)c1c(Cn2cccn2)c2ccccc2o1,241.06187,[M-H]-,60.0,val,O=C(O)c1oc2ccccc2c1Cn1cccn1 +450996,O=C(O)c1c(Cn2cccn2)c2ccccc2o1,241.06187,[M-H]-,15.0,val,O=C(O)c1oc2ccccc2c1Cn1cccn1 +450997,O=C(O)c1c(Cn2cccn2)c2ccccc2o1,241.06187,[M-H]-,20.0,val,O=C(O)c1oc2ccccc2c1Cn1cccn1 +450998,O=C(O)c1ccccc1C(=O)Nc1ccccn1,241.06187,[M-H]-,20.0,val,O=C(O)c1ccccc1C(=O)Nc1ccccn1 +450999,O=C(O)c1ccccc1C(=O)Nc1ccccn1,241.06187,[M-H]-,20.0,val,O=C(O)c1ccccc1C(=O)Nc1ccccn1 +451000,O=C(O)c1ccccc1C(=O)Nc1ccccn1,241.06187,[M-H]-,60.0,val,O=C(O)c1ccccc1C(=O)Nc1ccccn1 +451001,O=C(O)c1ccccc1C(=O)Nc1ccccn1,241.06187,[M-H]-,15.0,val,O=C(O)c1ccccc1C(=O)Nc1ccccn1 +451002,O=C(O)c1ccccc1C(=O)Nc1ccccn1,241.06187,[M-H]-,20.0,val,O=C(O)c1ccccc1C(=O)Nc1ccccn1 +451003,O=C(O)c1cc(NC(=O)c2cnccc2)ccc1,241.06187,[M-H]-,20.0,val,O=C(O)c1cccc(NC(=O)c2cccnc2)c1 +451004,O=C(O)c1cc(NC(=O)c2cnccc2)ccc1,241.06187,[M-H]-,20.0,val,O=C(O)c1cccc(NC(=O)c2cccnc2)c1 +451005,O=C(O)c1cc(NC(=O)c2cnccc2)ccc1,241.06187,[M-H]-,60.0,val,O=C(O)c1cccc(NC(=O)c2cccnc2)c1 +451006,O=C(O)c1cc(NC(=O)c2cnccc2)ccc1,241.06187,[M-H]-,30.0,val,O=C(O)c1cccc(NC(=O)c2cccnc2)c1 +451007,O=C(O)c1cc(NC(=O)c2cnccc2)ccc1,241.06187,[M-H]-,20.0,val,O=C(O)c1cccc(NC(=O)c2cccnc2)c1 +451008,O=C(O)c1cc(NC(=O)c2cnccc2)ccc1,241.06187,[M-H]-,60.0,val,O=C(O)c1cccc(NC(=O)c2cccnc2)c1 +451009,O=C(O)c1cc(NC(=O)c2cnccc2)ccc1,241.06187,[M-H]-,30.0,val,O=C(O)c1cccc(NC(=O)c2cccnc2)c1 +451010,O=C(O)c1cc(NC(=O)c2cnccc2)ccc1,241.06187,[M-H]-,20.0,val,O=C(O)c1cccc(NC(=O)c2cccnc2)c1 +451011,O=C(Nc1c(C(=O)O)ccnc1)c1ccccc1,241.06187,[M-H]-,20.0,val,O=C(Nc1cnccc1C(=O)O)c1ccccc1 +451012,O=C(Nc1c(C(=O)O)ccnc1)c1ccccc1,241.06187,[M-H]-,20.0,val,O=C(Nc1cnccc1C(=O)O)c1ccccc1 +451013,O=C(Nc1c(C(=O)O)ccnc1)c1ccccc1,241.06187,[M-H]-,60.0,val,O=C(Nc1cnccc1C(=O)O)c1ccccc1 +451014,O=C(Nc1c(C(=O)O)ccnc1)c1ccccc1,241.06187,[M-H]-,30.0,val,O=C(Nc1cnccc1C(=O)O)c1ccccc1 +451015,O=C(Nc1c(C(=O)O)ccnc1)c1ccccc1,241.06187,[M-H]-,20.0,val,O=C(Nc1cnccc1C(=O)O)c1ccccc1 +451016,Cn1cc(C(=O)O)c(-c2coc3ccccc23)n1,241.06187,[M-H]-,20.0,val,Cn1cc(C(=O)O)c(-c2coc3ccccc23)n1 +451017,Cn1cc(C(=O)O)c(-c2coc3ccccc23)n1,241.06187,[M-H]-,20.0,val,Cn1cc(C(=O)O)c(-c2coc3ccccc23)n1 +451018,Cn1cc(C(=O)O)c(-c2coc3ccccc23)n1,241.06187,[M-H]-,60.0,val,Cn1cc(C(=O)O)c(-c2coc3ccccc23)n1 +451019,Cn1cc(C(=O)O)c(-c2coc3ccccc23)n1,241.06187,[M-H]-,15.0,val,Cn1cc(C(=O)O)c(-c2coc3ccccc23)n1 +451020,Cn1cc(C(=O)O)c(-c2coc3ccccc23)n1,241.06187,[M-H]-,20.0,val,Cn1cc(C(=O)O)c(-c2coc3ccccc23)n1 +451021,O=C(Nc1c(C(=O)O)ccnc1)c1ccccc1,243.07642,[M+H]+,20.0,val,O=C(Nc1cnccc1C(=O)O)c1ccccc1 +451022,O=C(Nc1c(C(=O)O)ccnc1)c1ccccc1,243.07642,[M+H]+,20.0,val,O=C(Nc1cnccc1C(=O)O)c1ccccc1 +451023,O=C(Nc1c(C(=O)O)ccnc1)c1ccccc1,243.07642,[M+H]+,60.0,val,O=C(Nc1cnccc1C(=O)O)c1ccccc1 +451024,O=C(Nc1c(C(=O)O)ccnc1)c1ccccc1,243.07642,[M+H]+,30.0,val,O=C(Nc1cnccc1C(=O)O)c1ccccc1 +451025,O=C(Nc1c(C(=O)O)ccnc1)c1ccccc1,243.07642,[M+H]+,20.0,val,O=C(Nc1cnccc1C(=O)O)c1ccccc1 +451026,O=C(Nc1c(C(=O)O)ccnc1)c1ccccc1,243.07642,[M+H]+,60.0,val,O=C(Nc1cnccc1C(=O)O)c1ccccc1 +451027,O=C(Nc1c(C(=O)O)ccnc1)c1ccccc1,243.07642,[M+H]+,30.0,val,O=C(Nc1cnccc1C(=O)O)c1ccccc1 +451028,O=C(Nc1c(C(=O)O)ccnc1)c1ccccc1,243.07642,[M+H]+,20.0,val,O=C(Nc1cnccc1C(=O)O)c1ccccc1 +451029,O=C(O)c1ccc(NC(=O)c2ccccn2)cc1,243.07642,[M+H]+,20.0,val,O=C(O)c1ccc(NC(=O)c2ccccn2)cc1 +451030,O=C(O)c1ccc(NC(=O)c2ccccn2)cc1,243.07642,[M+H]+,20.0,val,O=C(O)c1ccc(NC(=O)c2ccccn2)cc1 +451031,O=C(O)c1ccc(NC(=O)c2ccccn2)cc1,243.07642,[M+H]+,60.0,val,O=C(O)c1ccc(NC(=O)c2ccccn2)cc1 +451032,O=C(O)c1ccc(NC(=O)c2ccccn2)cc1,243.07642,[M+H]+,30.0,val,O=C(O)c1ccc(NC(=O)c2ccccn2)cc1 +451033,O=C(O)c1ccc(NC(=O)c2ccccn2)cc1,243.07642,[M+H]+,20.0,val,O=C(O)c1ccc(NC(=O)c2ccccn2)cc1 +451034,O=C(O)c1ccc(NC(=O)c2ccccn2)cc1,243.07642,[M+H]+,60.0,val,O=C(O)c1ccc(NC(=O)c2ccccn2)cc1 +451035,O=C(O)c1ccc(NC(=O)c2ccccn2)cc1,243.07642,[M+H]+,30.0,val,O=C(O)c1ccc(NC(=O)c2ccccn2)cc1 +451036,O=C(O)c1ccc(NC(=O)c2ccccn2)cc1,243.07642,[M+H]+,20.0,val,O=C(O)c1ccc(NC(=O)c2ccccn2)cc1 +451037,Cn1cc(C(=O)O)c(-c2coc3ccccc23)n1,225.06586,[M+H-H2O]+,20.0,val,Cn1cc(C(=O)O)c(-c2coc3ccccc23)n1 +451038,Cn1cc(C(=O)O)c(-c2coc3ccccc23)n1,225.06586,[M+H-H2O]+,20.0,val,Cn1cc(C(=O)O)c(-c2coc3ccccc23)n1 +451039,Cn1cc(C(=O)O)c(-c2coc3ccccc23)n1,225.06586,[M+H-H2O]+,60.0,val,Cn1cc(C(=O)O)c(-c2coc3ccccc23)n1 +451040,Cn1cc(C(=O)O)c(-c2coc3ccccc23)n1,225.06586,[M+H-H2O]+,20.0,val,Cn1cc(C(=O)O)c(-c2coc3ccccc23)n1 +451041,Cn1cc(C(=O)O)c(-c2coc3ccccc23)n1,225.06586,[M+H-H2O]+,45.0,val,Cn1cc(C(=O)O)c(-c2coc3ccccc23)n1 +451042,Cn1cc(C(=O)O)c(-c2coc3ccccc23)n1,243.07642,[M+H]+,20.0,val,Cn1cc(C(=O)O)c(-c2coc3ccccc23)n1 +451043,Cn1cc(C(=O)O)c(-c2coc3ccccc23)n1,243.07642,[M+H]+,20.0,val,Cn1cc(C(=O)O)c(-c2coc3ccccc23)n1 +451044,Cn1cc(C(=O)O)c(-c2coc3ccccc23)n1,243.07642,[M+H]+,60.0,val,Cn1cc(C(=O)O)c(-c2coc3ccccc23)n1 +451045,Cn1cc(C(=O)O)c(-c2coc3ccccc23)n1,243.07642,[M+H]+,30.0,val,Cn1cc(C(=O)O)c(-c2coc3ccccc23)n1 +451046,Cn1cc(C(=O)O)c(-c2coc3ccccc23)n1,243.07642,[M+H]+,20.0,val,Cn1cc(C(=O)O)c(-c2coc3ccccc23)n1 +451047,Cn1cc(C(=O)O)c(-c2coc3ccccc23)n1,243.07642,[M+H]+,60.0,val,Cn1cc(C(=O)O)c(-c2coc3ccccc23)n1 +451048,Cn1cc(C(=O)O)c(-c2coc3ccccc23)n1,243.07642,[M+H]+,30.0,val,Cn1cc(C(=O)O)c(-c2coc3ccccc23)n1 +451049,Cn1cc(C(=O)O)c(-c2coc3ccccc23)n1,243.07642,[M+H]+,20.0,val,Cn1cc(C(=O)O)c(-c2coc3ccccc23)n1 +451050,O=C(O)c1ccccc1C(=O)Nc1ccccn1,225.06586,[M+H-H2O]+,20.0,val,O=C(O)c1ccccc1C(=O)Nc1ccccn1 +451051,O=C(O)c1ccccc1C(=O)Nc1ccccn1,225.06586,[M+H-H2O]+,20.0,val,O=C(O)c1ccccc1C(=O)Nc1ccccn1 +451052,O=C(O)c1ccccc1C(=O)Nc1ccccn1,225.06586,[M+H-H2O]+,60.0,val,O=C(O)c1ccccc1C(=O)Nc1ccccn1 +451053,O=C(O)c1ccccc1C(=O)Nc1ccccn1,225.06586,[M+H-H2O]+,20.0,val,O=C(O)c1ccccc1C(=O)Nc1ccccn1 +451054,O=C(O)c1ccccc1C(=O)Nc1ccccn1,225.06586,[M+H-H2O]+,45.0,val,O=C(O)c1ccccc1C(=O)Nc1ccccn1 +451055,O=C(O)c1ccccc1C(=O)Nc1ccccn1,243.07642,[M+H]+,20.0,val,O=C(O)c1ccccc1C(=O)Nc1ccccn1 +451056,O=C(O)c1ccccc1C(=O)Nc1ccccn1,243.07642,[M+H]+,20.0,val,O=C(O)c1ccccc1C(=O)Nc1ccccn1 +451057,O=C(O)c1ccccc1C(=O)Nc1ccccn1,243.07642,[M+H]+,60.0,val,O=C(O)c1ccccc1C(=O)Nc1ccccn1 +451058,O=C(O)c1ccccc1C(=O)Nc1ccccn1,243.07642,[M+H]+,30.0,val,O=C(O)c1ccccc1C(=O)Nc1ccccn1 +451059,O=C(O)c1ccccc1C(=O)Nc1ccccn1,243.07642,[M+H]+,20.0,val,O=C(O)c1ccccc1C(=O)Nc1ccccn1 +451060,O=C(O)c1ccccc1C(=O)Nc1ccccn1,243.07642,[M+H]+,60.0,val,O=C(O)c1ccccc1C(=O)Nc1ccccn1 +451061,O=C(O)c1ccccc1C(=O)Nc1ccccn1,243.07642,[M+H]+,30.0,val,O=C(O)c1ccccc1C(=O)Nc1ccccn1 +451062,O=C(O)c1ccccc1C(=O)Nc1ccccn1,243.07642,[M+H]+,20.0,val,O=C(O)c1ccccc1C(=O)Nc1ccccn1 +451063,O=C(O)c1ccccc1C(=O)Nc1ccccn1,265.05836,[M+Na]+,20.0,val,O=C(O)c1ccccc1C(=O)Nc1ccccn1 +451064,O=C(O)c1ccccc1C(=O)Nc1ccccn1,265.05836,[M+Na]+,20.0,val,O=C(O)c1ccccc1C(=O)Nc1ccccn1 +451065,O=C(O)c1ccccc1C(=O)Nc1ccccn1,265.05836,[M+Na]+,60.0,val,O=C(O)c1ccccc1C(=O)Nc1ccccn1 +451066,O=C(O)c1ccccc1C(=O)Nc1ccccn1,265.05836,[M+Na]+,15.0,val,O=C(O)c1ccccc1C(=O)Nc1ccccn1 +451067,O=C(O)c1ccccc1C(=O)Nc1ccccn1,265.05836,[M+Na]+,20.0,val,O=C(O)c1ccccc1C(=O)Nc1ccccn1 +451068,O=C(O)c1c(Cn2cccn2)c2ccccc2o1,243.07642,[M+H]+,20.0,val,O=C(O)c1oc2ccccc2c1Cn1cccn1 +451069,O=C(O)c1c(Cn2cccn2)c2ccccc2o1,243.07642,[M+H]+,20.0,val,O=C(O)c1oc2ccccc2c1Cn1cccn1 +451070,O=C(O)c1c(Cn2cccn2)c2ccccc2o1,243.07642,[M+H]+,60.0,val,O=C(O)c1oc2ccccc2c1Cn1cccn1 +451071,O=C(O)c1c(Cn2cccn2)c2ccccc2o1,243.07642,[M+H]+,30.0,val,O=C(O)c1oc2ccccc2c1Cn1cccn1 +451072,O=C(O)c1c(Cn2cccn2)c2ccccc2o1,243.07642,[M+H]+,20.0,val,O=C(O)c1oc2ccccc2c1Cn1cccn1 +451073,O=C(O)c1c(Cn2cccn2)c2ccccc2o1,243.07642,[M+H]+,60.0,val,O=C(O)c1oc2ccccc2c1Cn1cccn1 +451074,O=C(O)c1c(Cn2cccn2)c2ccccc2o1,243.07642,[M+H]+,30.0,val,O=C(O)c1oc2ccccc2c1Cn1cccn1 +451075,O=C(O)c1c(Cn2cccn2)c2ccccc2o1,243.07642,[M+H]+,20.0,val,O=C(O)c1oc2ccccc2c1Cn1cccn1 +451076,O=C(O)c1cc(NC(=O)c2cnccc2)ccc1,243.07642,[M+H]+,20.0,val,O=C(O)c1cccc(NC(=O)c2cccnc2)c1 +451077,O=C(O)c1cc(NC(=O)c2cnccc2)ccc1,243.07642,[M+H]+,20.0,val,O=C(O)c1cccc(NC(=O)c2cccnc2)c1 +451078,O=C(O)c1cc(NC(=O)c2cnccc2)ccc1,243.07642,[M+H]+,60.0,val,O=C(O)c1cccc(NC(=O)c2cccnc2)c1 +451079,O=C(O)c1cc(NC(=O)c2cnccc2)ccc1,243.07642,[M+H]+,30.0,val,O=C(O)c1cccc(NC(=O)c2cccnc2)c1 +451080,O=C(O)c1cc(NC(=O)c2cnccc2)ccc1,243.07642,[M+H]+,20.0,val,O=C(O)c1cccc(NC(=O)c2cccnc2)c1 +451081,O=C(O)c1cc(NC(=O)c2cnccc2)ccc1,243.07642,[M+H]+,60.0,val,O=C(O)c1cccc(NC(=O)c2cccnc2)c1 +451082,O=C(O)c1cc(NC(=O)c2cnccc2)ccc1,243.07642,[M+H]+,30.0,val,O=C(O)c1cccc(NC(=O)c2cccnc2)c1 +451083,O=C(O)c1cc(NC(=O)c2cnccc2)ccc1,243.07642,[M+H]+,20.0,val,O=C(O)c1cccc(NC(=O)c2cccnc2)c1 +451084,S=C(Nc1ccccc1)Nc1ccccc1Br,304.97536,[M-H]-,20.0,val,S=C(Nc1ccccc1)Nc1ccccc1Br +451085,S=C(Nc1ccccc1)Nc1ccccc1Br,304.97536,[M-H]-,20.0,val,S=C(Nc1ccccc1)Nc1ccccc1Br +451086,S=C(Nc1ccccc1)Nc1ccccc1Br,304.97536,[M-H]-,60.0,val,S=C(Nc1ccccc1)Nc1ccccc1Br +451087,S=C(Nc1ccccc1)Nc1ccccc1Br,304.97536,[M-H]-,15.0,val,S=C(Nc1ccccc1)Nc1ccccc1Br +451088,S=C(Nc1ccccc1)Nc1ccccc1Br,304.97536,[M-H]-,20.0,val,S=C(Nc1ccccc1)Nc1ccccc1Br +451089,S=C(Nc1ccccc1)Nc1ccccc1Br,306.98991,[M+H]+,20.0,val,S=C(Nc1ccccc1)Nc1ccccc1Br +451090,S=C(Nc1ccccc1)Nc1ccccc1Br,306.98991,[M+H]+,20.0,val,S=C(Nc1ccccc1)Nc1ccccc1Br +451091,S=C(Nc1ccccc1)Nc1ccccc1Br,306.98991,[M+H]+,60.0,val,S=C(Nc1ccccc1)Nc1ccccc1Br +451092,S=C(Nc1ccccc1)Nc1ccccc1Br,306.98991,[M+H]+,30.0,val,S=C(Nc1ccccc1)Nc1ccccc1Br +451093,S=C(Nc1ccccc1)Nc1ccccc1Br,306.98991,[M+H]+,20.0,val,S=C(Nc1ccccc1)Nc1ccccc1Br +451094,OC(CNc1ncc(Cl)cn1)(c1ccccc1)C(F)(F)F,316.047,[M-H]-,20.0,val,OC(CNc1ncc(Cl)cn1)(c1ccccc1)C(F)(F)F +451095,OC(CNc1ncc(Cl)cn1)(c1ccccc1)C(F)(F)F,316.047,[M-H]-,20.0,val,OC(CNc1ncc(Cl)cn1)(c1ccccc1)C(F)(F)F +451096,OC(CNc1ncc(Cl)cn1)(c1ccccc1)C(F)(F)F,316.047,[M-H]-,60.0,val,OC(CNc1ncc(Cl)cn1)(c1ccccc1)C(F)(F)F +451097,OC(CNc1ncc(Cl)cn1)(c1ccccc1)C(F)(F)F,316.047,[M-H]-,15.0,val,OC(CNc1ncc(Cl)cn1)(c1ccccc1)C(F)(F)F +451098,OC(CNc1ncc(Cl)cn1)(c1ccccc1)C(F)(F)F,316.047,[M-H]-,20.0,val,OC(CNc1ncc(Cl)cn1)(c1ccccc1)C(F)(F)F +451099,Cc1c(Cl)c(C(=O)Nc2ccc(C(F)(F)F)cc2)nn1C,318.06155,[M+H]+,20.0,val,Cc1c(Cl)c(C(=O)Nc2ccc(C(F)(F)F)cc2)nn1C +451100,Cc1c(Cl)c(C(=O)Nc2ccc(C(F)(F)F)cc2)nn1C,318.06155,[M+H]+,20.0,val,Cc1c(Cl)c(C(=O)Nc2ccc(C(F)(F)F)cc2)nn1C +451101,Cc1c(Cl)c(C(=O)Nc2ccc(C(F)(F)F)cc2)nn1C,318.06155,[M+H]+,30.0,val,Cc1c(Cl)c(C(=O)Nc2ccc(C(F)(F)F)cc2)nn1C +451102,Cc1c(Cl)c(C(=O)Nc2ccc(C(F)(F)F)cc2)nn1C,318.06155,[M+H]+,60.0,val,Cc1c(Cl)c(C(=O)Nc2ccc(C(F)(F)F)cc2)nn1C +451103,Cc1c(Cl)c(C(=O)Nc2ccc(C(F)(F)F)cc2)nn1C,318.06155,[M+H]+,20.0,val,Cc1c(Cl)c(C(=O)Nc2ccc(C(F)(F)F)cc2)nn1C +451104,OC(CNc1ncc(Cl)cn1)(c1ccccc1)C(F)(F)F,318.06155,[M+H]+,20.0,val,OC(CNc1ncc(Cl)cn1)(c1ccccc1)C(F)(F)F +451105,OC(CNc1ncc(Cl)cn1)(c1ccccc1)C(F)(F)F,318.06155,[M+H]+,20.0,val,OC(CNc1ncc(Cl)cn1)(c1ccccc1)C(F)(F)F +451106,OC(CNc1ncc(Cl)cn1)(c1ccccc1)C(F)(F)F,318.06155,[M+H]+,60.0,val,OC(CNc1ncc(Cl)cn1)(c1ccccc1)C(F)(F)F +451107,OC(CNc1ncc(Cl)cn1)(c1ccccc1)C(F)(F)F,318.06155,[M+H]+,30.0,val,OC(CNc1ncc(Cl)cn1)(c1ccccc1)C(F)(F)F +451108,OC(CNc1ncc(Cl)cn1)(c1ccccc1)C(F)(F)F,318.06155,[M+H]+,20.0,val,OC(CNc1ncc(Cl)cn1)(c1ccccc1)C(F)(F)F +451109,OC(CNc1ncc(Cl)cn1)(c1ccccc1)C(F)(F)F,318.06155,[M+H]+,60.0,val,OC(CNc1ncc(Cl)cn1)(c1ccccc1)C(F)(F)F +451110,OC(CNc1ncc(Cl)cn1)(c1ccccc1)C(F)(F)F,318.06155,[M+H]+,30.0,val,OC(CNc1ncc(Cl)cn1)(c1ccccc1)C(F)(F)F +451111,OC(CNc1ncc(Cl)cn1)(c1ccccc1)C(F)(F)F,318.06155,[M+H]+,20.0,val,OC(CNc1ncc(Cl)cn1)(c1ccccc1)C(F)(F)F +451112,O=C(NC(=S)NCc1cccs1)c1ccc(Cl)cc1,308.99286,[M-H]-,30.0,val,O=C(NC(=S)NCc1cccs1)c1ccc(Cl)cc1 +451113,O=C(NC(=S)NCc1cccs1)c1ccc(Cl)cc1,308.99286,[M-H]-,30.0,val,O=C(NC(=S)NCc1cccs1)c1ccc(Cl)cc1 +451114,O=C(NC(=S)NCc1cccs1)c1ccc(Cl)cc1,308.99286,[M-H]-,20.0,val,O=C(NC(=S)NCc1cccs1)c1ccc(Cl)cc1 +451115,O=C(NC(=S)NCc1cccs1)c1ccc(Cl)cc1,308.99286,[M-H]-,60.0,val,O=C(NC(=S)NCc1cccs1)c1ccc(Cl)cc1 +451116,O=C(NC(=S)NCc1cccs1)c1ccc(Cl)cc1,308.99286,[M-H]-,30.0,val,O=C(NC(=S)NCc1cccs1)c1ccc(Cl)cc1 +451117,Clc1cnc(NC2CN(c3ncnc4ccsc34)C2)nc1,319.05272,[M+H]+,20.0,val,Clc1cnc(NC2CN(c3ncnc4ccsc34)C2)nc1 +451118,Clc1cnc(NC2CN(c3ncnc4ccsc34)C2)nc1,319.05272,[M+H]+,20.0,val,Clc1cnc(NC2CN(c3ncnc4ccsc34)C2)nc1 +451119,Clc1cnc(NC2CN(c3ncnc4ccsc34)C2)nc1,319.05272,[M+H]+,60.0,val,Clc1cnc(NC2CN(c3ncnc4ccsc34)C2)nc1 +451120,Clc1cnc(NC2CN(c3ncnc4ccsc34)C2)nc1,319.05272,[M+H]+,30.0,val,Clc1cnc(NC2CN(c3ncnc4ccsc34)C2)nc1 +451121,Clc1cnc(NC2CN(c3ncnc4ccsc34)C2)nc1,319.05272,[M+H]+,20.0,val,Clc1cnc(NC2CN(c3ncnc4ccsc34)C2)nc1 +451122,Clc1cnc(NC2CN(c3ncnc4ccsc34)C2)nc1,319.05272,[M+H]+,60.0,val,Clc1cnc(NC2CN(c3ncnc4ccsc34)C2)nc1 +451123,Clc1cnc(NC2CN(c3ncnc4ccsc34)C2)nc1,319.05272,[M+H]+,30.0,val,Clc1cnc(NC2CN(c3ncnc4ccsc34)C2)nc1 +451124,Clc1cnc(NC2CN(c3ncnc4ccsc34)C2)nc1,319.05272,[M+H]+,20.0,val,Clc1cnc(NC2CN(c3ncnc4ccsc34)C2)nc1 +451125,Cc1csc(SCC(=O)Nc2nc3ccccc3s2)n1,319.99915,[M-H]-,20.0,val,Cc1csc(SCC(=O)Nc2nc3ccccc3s2)n1 +451126,Cc1csc(SCC(=O)Nc2nc3ccccc3s2)n1,319.99915,[M-H]-,20.0,val,Cc1csc(SCC(=O)Nc2nc3ccccc3s2)n1 +451127,Cc1csc(SCC(=O)Nc2nc3ccccc3s2)n1,319.99915,[M-H]-,60.0,val,Cc1csc(SCC(=O)Nc2nc3ccccc3s2)n1 +451128,Cc1csc(SCC(=O)Nc2nc3ccccc3s2)n1,319.99915,[M-H]-,30.0,val,Cc1csc(SCC(=O)Nc2nc3ccccc3s2)n1 +451129,Cc1csc(SCC(=O)Nc2nc3ccccc3s2)n1,319.99915,[M-H]-,20.0,val,Cc1csc(SCC(=O)Nc2nc3ccccc3s2)n1 +451130,Cc1csc(SCC(=O)Nc2nc3ccccc3s2)n1,319.99915,[M-H]-,30.0,val,Cc1csc(SCC(=O)Nc2nc3ccccc3s2)n1 +451131,Cc1csc(SCC(=O)Nc2nc3ccccc3s2)n1,319.99915,[M-H]-,20.0,val,Cc1csc(SCC(=O)Nc2nc3ccccc3s2)n1 +451132,Cc1csc(SCC(=O)Nc2nc3ccccc3s2)n1,319.99915,[M-H]-,60.0,val,Cc1csc(SCC(=O)Nc2nc3ccccc3s2)n1 +451133,Cc1csc(SCC(=O)Nc2nc3ccccc3s2)n1,322.0137,[M+H]+,20.0,val,Cc1csc(SCC(=O)Nc2nc3ccccc3s2)n1 +451134,Cc1csc(SCC(=O)Nc2nc3ccccc3s2)n1,322.0137,[M+H]+,20.0,val,Cc1csc(SCC(=O)Nc2nc3ccccc3s2)n1 +451135,Cc1csc(SCC(=O)Nc2nc3ccccc3s2)n1,322.0137,[M+H]+,60.0,val,Cc1csc(SCC(=O)Nc2nc3ccccc3s2)n1 +451136,Cc1csc(SCC(=O)Nc2nc3ccccc3s2)n1,322.0137,[M+H]+,15.0,val,Cc1csc(SCC(=O)Nc2nc3ccccc3s2)n1 +451137,Cc1csc(SCC(=O)Nc2nc3ccccc3s2)n1,322.0137,[M+H]+,20.0,val,Cc1csc(SCC(=O)Nc2nc3ccccc3s2)n1 +451138,CCn1c(Sc2ncc(C#N)c(N)n2)nnc1-c1ccco1,312.0673,[M-H]-,20.0,val,CCn1c(Sc2ncc(C#N)c(N)n2)nnc1-c1ccco1 +451139,CCn1c(Sc2ncc(C#N)c(N)n2)nnc1-c1ccco1,312.0673,[M-H]-,20.0,val,CCn1c(Sc2ncc(C#N)c(N)n2)nnc1-c1ccco1 +451140,CCn1c(Sc2ncc(C#N)c(N)n2)nnc1-c1ccco1,312.0673,[M-H]-,60.0,val,CCn1c(Sc2ncc(C#N)c(N)n2)nnc1-c1ccco1 +451141,CCn1c(Sc2ncc(C#N)c(N)n2)nnc1-c1ccco1,312.0673,[M-H]-,30.0,val,CCn1c(Sc2ncc(C#N)c(N)n2)nnc1-c1ccco1 +451142,CCn1c(Sc2ncc(C#N)c(N)n2)nnc1-c1ccco1,312.0673,[M-H]-,20.0,val,CCn1c(Sc2ncc(C#N)c(N)n2)nnc1-c1ccco1 +451143,CCn1c(Sc2ncc(C#N)c(N)n2)nnc1-c1ccco1,312.0673,[M-H]-,60.0,val,CCn1c(Sc2ncc(C#N)c(N)n2)nnc1-c1ccco1 +451144,CCn1c(Sc2ncc(C#N)c(N)n2)nnc1-c1ccco1,312.0673,[M-H]-,30.0,val,CCn1c(Sc2ncc(C#N)c(N)n2)nnc1-c1ccco1 +451145,CCn1c(Sc2ncc(C#N)c(N)n2)nnc1-c1ccco1,312.0673,[M-H]-,20.0,val,CCn1c(Sc2ncc(C#N)c(N)n2)nnc1-c1ccco1 +451146,CCn1c(Sc2ncc(C#N)c(N)n2)nnc1-c1ccco1,314.08186,[M+H]+,20.0,val,CCn1c(Sc2ncc(C#N)c(N)n2)nnc1-c1ccco1 +451147,CCn1c(Sc2ncc(C#N)c(N)n2)nnc1-c1ccco1,314.08186,[M+H]+,20.0,val,CCn1c(Sc2ncc(C#N)c(N)n2)nnc1-c1ccco1 +451148,CCn1c(Sc2ncc(C#N)c(N)n2)nnc1-c1ccco1,314.08186,[M+H]+,60.0,val,CCn1c(Sc2ncc(C#N)c(N)n2)nnc1-c1ccco1 +451149,CCn1c(Sc2ncc(C#N)c(N)n2)nnc1-c1ccco1,314.08186,[M+H]+,20.0,val,CCn1c(Sc2ncc(C#N)c(N)n2)nnc1-c1ccco1 +451150,CCn1c(Sc2ncc(C#N)c(N)n2)nnc1-c1ccco1,314.08186,[M+H]+,45.0,val,CCn1c(Sc2ncc(C#N)c(N)n2)nnc1-c1ccco1 +451151,CCn1c(Sc2ncc(C#N)c(N)n2)nnc1-c1ccco1,312.0673,[M-H]-,20.0,val,CCn1c(Sc2ncc(C#N)c(N)n2)nnc1-c1ccco1 +451152,CCn1c(Sc2ncc(C#N)c(N)n2)nnc1-c1ccco1,312.0673,[M-H]-,20.0,val,CCn1c(Sc2ncc(C#N)c(N)n2)nnc1-c1ccco1 +451153,CCn1c(Sc2ncc(C#N)c(N)n2)nnc1-c1ccco1,312.0673,[M-H]-,60.0,val,CCn1c(Sc2ncc(C#N)c(N)n2)nnc1-c1ccco1 +451154,CCn1c(Sc2ncc(C#N)c(N)n2)nnc1-c1ccco1,312.0673,[M-H]-,30.0,val,CCn1c(Sc2ncc(C#N)c(N)n2)nnc1-c1ccco1 +451155,CCn1c(Sc2ncc(C#N)c(N)n2)nnc1-c1ccco1,312.0673,[M-H]-,20.0,val,CCn1c(Sc2ncc(C#N)c(N)n2)nnc1-c1ccco1 +451156,CCn1c(Sc2ncc(C#N)c(N)n2)nnc1-c1ccco1,312.0673,[M-H]-,60.0,val,CCn1c(Sc2ncc(C#N)c(N)n2)nnc1-c1ccco1 +451157,CCn1c(Sc2ncc(C#N)c(N)n2)nnc1-c1ccco1,312.0673,[M-H]-,30.0,val,CCn1c(Sc2ncc(C#N)c(N)n2)nnc1-c1ccco1 +451158,CCn1c(Sc2ncc(C#N)c(N)n2)nnc1-c1ccco1,312.0673,[M-H]-,20.0,val,CCn1c(Sc2ncc(C#N)c(N)n2)nnc1-c1ccco1 +451159,CCn1c(Sc2ncc(C#N)c(N)n2)nnc1-c1ccco1,314.08186,[M+H]+,20.0,val,CCn1c(Sc2ncc(C#N)c(N)n2)nnc1-c1ccco1 +451160,CCn1c(Sc2ncc(C#N)c(N)n2)nnc1-c1ccco1,314.08186,[M+H]+,20.0,val,CCn1c(Sc2ncc(C#N)c(N)n2)nnc1-c1ccco1 +451161,CCn1c(Sc2ncc(C#N)c(N)n2)nnc1-c1ccco1,314.08186,[M+H]+,45.0,val,CCn1c(Sc2ncc(C#N)c(N)n2)nnc1-c1ccco1 +451162,CCn1c(Sc2ncc(C#N)c(N)n2)nnc1-c1ccco1,314.08186,[M+H]+,60.0,val,CCn1c(Sc2ncc(C#N)c(N)n2)nnc1-c1ccco1 +451163,CCn1c(Sc2ncc(C#N)c(N)n2)nnc1-c1ccco1,314.08186,[M+H]+,20.0,val,CCn1c(Sc2ncc(C#N)c(N)n2)nnc1-c1ccco1 +451164,CCn1c(Sc2ncc(C#N)c(N)n2)nnc1-c1ccco1,314.08186,[M+H]+,60.0,val,CCn1c(Sc2ncc(C#N)c(N)n2)nnc1-c1ccco1 +451165,CCn1c(Sc2ncc(C#N)c(N)n2)nnc1-c1ccco1,314.08186,[M+H]+,45.0,val,CCn1c(Sc2ncc(C#N)c(N)n2)nnc1-c1ccco1 +451166,CCn1c(Sc2ncc(C#N)c(N)n2)nnc1-c1ccco1,314.08186,[M+H]+,20.0,val,CCn1c(Sc2ncc(C#N)c(N)n2)nnc1-c1ccco1 +451167,COC(=O)C1=C(C)NC(=O)NC1c1c(Cl)cccc1Cl,315.02977,[M+H]+,20.0,val,COC(=O)C1=C(C)NC(=O)NC1c1c(Cl)cccc1Cl +451168,COC(=O)C1=C(C)NC(=O)NC1c1c(Cl)cccc1Cl,315.02977,[M+H]+,20.0,val,COC(=O)C1=C(C)NC(=O)NC1c1c(Cl)cccc1Cl +451169,COC(=O)C1=C(C)NC(=O)NC1c1c(Cl)cccc1Cl,315.02977,[M+H]+,60.0,val,COC(=O)C1=C(C)NC(=O)NC1c1c(Cl)cccc1Cl +451170,COC(=O)C1=C(C)NC(=O)NC1c1c(Cl)cccc1Cl,315.02977,[M+H]+,30.0,val,COC(=O)C1=C(C)NC(=O)NC1c1c(Cl)cccc1Cl +451171,COC(=O)C1=C(C)NC(=O)NC1c1c(Cl)cccc1Cl,315.02977,[M+H]+,20.0,val,COC(=O)C1=C(C)NC(=O)NC1c1c(Cl)cccc1Cl +451172,Cc1nn(C)cc1/C=N/NC(=O)c1cc(Cl)ccc1Cl,311.04609,[M+H]+,20.0,val,Cc1nn(C)cc1/C=N/NC(=O)c1cc(Cl)ccc1Cl +451173,Cc1nn(C)cc1/C=N/NC(=O)c1cc(Cl)ccc1Cl,311.04609,[M+H]+,20.0,val,Cc1nn(C)cc1/C=N/NC(=O)c1cc(Cl)ccc1Cl +451174,Cc1nn(C)cc1/C=N/NC(=O)c1cc(Cl)ccc1Cl,311.04609,[M+H]+,60.0,val,Cc1nn(C)cc1/C=N/NC(=O)c1cc(Cl)ccc1Cl +451175,Cc1nn(C)cc1/C=N/NC(=O)c1cc(Cl)ccc1Cl,311.04609,[M+H]+,30.0,val,Cc1nn(C)cc1/C=N/NC(=O)c1cc(Cl)ccc1Cl +451176,Cc1nn(C)cc1/C=N/NC(=O)c1cc(Cl)ccc1Cl,311.04609,[M+H]+,20.0,val,Cc1nn(C)cc1/C=N/NC(=O)c1cc(Cl)ccc1Cl +451177,O=C1CSC(N2CCN(c3cc(Cl)c(Cl)cc3)CC2)=N1,330.02291,[M+H]+,20.0,val,O=C1CSC(N2CCN(c3ccc(Cl)c(Cl)c3)CC2)=N1 +451178,O=C1CSC(N2CCN(c3cc(Cl)c(Cl)cc3)CC2)=N1,330.02291,[M+H]+,20.0,val,O=C1CSC(N2CCN(c3ccc(Cl)c(Cl)c3)CC2)=N1 +451179,O=C1CSC(N2CCN(c3cc(Cl)c(Cl)cc3)CC2)=N1,330.02291,[M+H]+,60.0,val,O=C1CSC(N2CCN(c3ccc(Cl)c(Cl)c3)CC2)=N1 +451180,O=C1CSC(N2CCN(c3cc(Cl)c(Cl)cc3)CC2)=N1,330.02291,[M+H]+,20.0,val,O=C1CSC(N2CCN(c3ccc(Cl)c(Cl)c3)CC2)=N1 +451181,O=C1CSC(N2CCN(c3cc(Cl)c(Cl)cc3)CC2)=N1,330.02291,[M+H]+,45.0,val,O=C1CSC(N2CCN(c3ccc(Cl)c(Cl)c3)CC2)=N1 +451182,CNC(=O)C1=C(C)NC(=S)NC1c1ccc(Cl)cc1Cl,328.00836,[M-H]-,20.0,val,CNC(=O)C1=C(C)NC(=S)NC1c1ccc(Cl)cc1Cl +451183,CNC(=O)C1=C(C)NC(=S)NC1c1ccc(Cl)cc1Cl,328.00836,[M-H]-,20.0,val,CNC(=O)C1=C(C)NC(=S)NC1c1ccc(Cl)cc1Cl +451184,CNC(=O)C1=C(C)NC(=S)NC1c1ccc(Cl)cc1Cl,328.00836,[M-H]-,60.0,val,CNC(=O)C1=C(C)NC(=S)NC1c1ccc(Cl)cc1Cl +451185,CNC(=O)C1=C(C)NC(=S)NC1c1ccc(Cl)cc1Cl,328.00836,[M-H]-,15.0,val,CNC(=O)C1=C(C)NC(=S)NC1c1ccc(Cl)cc1Cl +451186,CNC(=O)C1=C(C)NC(=S)NC1c1ccc(Cl)cc1Cl,328.00836,[M-H]-,20.0,val,CNC(=O)C1=C(C)NC(=S)NC1c1ccc(Cl)cc1Cl +451187,O=C1CSC(N2CCN(c3ccc(Cl)c(Cl)c3)CC2)=N1,330.02291,[M+H]+,20.0,val,O=C1CSC(N2CCN(c3ccc(Cl)c(Cl)c3)CC2)=N1 +451188,O=C1CSC(N2CCN(c3ccc(Cl)c(Cl)c3)CC2)=N1,330.02291,[M+H]+,20.0,val,O=C1CSC(N2CCN(c3ccc(Cl)c(Cl)c3)CC2)=N1 +451189,O=C1CSC(N2CCN(c3ccc(Cl)c(Cl)c3)CC2)=N1,330.02291,[M+H]+,45.0,val,O=C1CSC(N2CCN(c3ccc(Cl)c(Cl)c3)CC2)=N1 +451190,O=C1CSC(N2CCN(c3ccc(Cl)c(Cl)c3)CC2)=N1,330.02291,[M+H]+,60.0,val,O=C1CSC(N2CCN(c3ccc(Cl)c(Cl)c3)CC2)=N1 +451191,O=C1CSC(N2CCN(c3ccc(Cl)c(Cl)c3)CC2)=N1,330.02291,[M+H]+,20.0,val,O=C1CSC(N2CCN(c3ccc(Cl)c(Cl)c3)CC2)=N1 +451192,O=C1CSC(N2CCN(c3ccc(Cl)c(Cl)c3)CC2)=N1,330.02291,[M+H]+,60.0,val,O=C1CSC(N2CCN(c3ccc(Cl)c(Cl)c3)CC2)=N1 +451193,O=C1CSC(N2CCN(c3ccc(Cl)c(Cl)c3)CC2)=N1,330.02291,[M+H]+,45.0,val,O=C1CSC(N2CCN(c3ccc(Cl)c(Cl)c3)CC2)=N1 +451194,O=C1CSC(N2CCN(c3ccc(Cl)c(Cl)c3)CC2)=N1,330.02291,[M+H]+,20.0,val,O=C1CSC(N2CCN(c3ccc(Cl)c(Cl)c3)CC2)=N1 +451195,Cc1nn(Cc2ccccc2Cl)c(C)c1C(=O)O,265.07383,[M+H]+,20.0,val,Cc1nn(Cc2ccccc2Cl)c(C)c1C(=O)O +451196,Cc1nn(Cc2ccccc2Cl)c(C)c1C(=O)O,265.07383,[M+H]+,20.0,val,Cc1nn(Cc2ccccc2Cl)c(C)c1C(=O)O +451197,Cc1nn(Cc2ccccc2Cl)c(C)c1C(=O)O,265.07383,[M+H]+,60.0,val,Cc1nn(Cc2ccccc2Cl)c(C)c1C(=O)O +451198,Cc1nn(Cc2ccccc2Cl)c(C)c1C(=O)O,265.07383,[M+H]+,30.0,val,Cc1nn(Cc2ccccc2Cl)c(C)c1C(=O)O +451199,Cc1nn(Cc2ccccc2Cl)c(C)c1C(=O)O,265.07383,[M+H]+,20.0,val,Cc1nn(Cc2ccccc2Cl)c(C)c1C(=O)O +451200,Cc1nn(Cc2ccccc2Cl)c(C)c1C(=O)O,265.07383,[M+H]+,60.0,val,Cc1nn(Cc2ccccc2Cl)c(C)c1C(=O)O +451201,Cc1nn(Cc2ccccc2Cl)c(C)c1C(=O)O,265.07383,[M+H]+,30.0,val,Cc1nn(Cc2ccccc2Cl)c(C)c1C(=O)O +451202,Cc1nn(Cc2ccccc2Cl)c(C)c1C(=O)O,265.07383,[M+H]+,20.0,val,Cc1nn(Cc2ccccc2Cl)c(C)c1C(=O)O +451203,Cc1nn(Cc2ccc(Cl)cc2)c(C)c1C(=O)O,265.07383,[M+H]+,20.0,val,Cc1nn(Cc2ccc(Cl)cc2)c(C)c1C(=O)O +451204,Cc1nn(Cc2ccc(Cl)cc2)c(C)c1C(=O)O,265.07383,[M+H]+,20.0,val,Cc1nn(Cc2ccc(Cl)cc2)c(C)c1C(=O)O +451205,Cc1nn(Cc2ccc(Cl)cc2)c(C)c1C(=O)O,265.07383,[M+H]+,60.0,val,Cc1nn(Cc2ccc(Cl)cc2)c(C)c1C(=O)O +451206,Cc1nn(Cc2ccc(Cl)cc2)c(C)c1C(=O)O,265.07383,[M+H]+,30.0,val,Cc1nn(Cc2ccc(Cl)cc2)c(C)c1C(=O)O +451207,Cc1nn(Cc2ccc(Cl)cc2)c(C)c1C(=O)O,265.07383,[M+H]+,20.0,val,Cc1nn(Cc2ccc(Cl)cc2)c(C)c1C(=O)O +451208,Cc1nn(Cc2ccc(Cl)cc2)c(C)c1C(=O)O,265.07383,[M+H]+,60.0,val,Cc1nn(Cc2ccc(Cl)cc2)c(C)c1C(=O)O +451209,Cc1nn(Cc2ccc(Cl)cc2)c(C)c1C(=O)O,265.07383,[M+H]+,30.0,val,Cc1nn(Cc2ccc(Cl)cc2)c(C)c1C(=O)O +451210,Cc1nn(Cc2ccc(Cl)cc2)c(C)c1C(=O)O,265.07383,[M+H]+,20.0,val,Cc1nn(Cc2ccc(Cl)cc2)c(C)c1C(=O)O +451211,C[C@H]1CN(S(=O)(=O)c2ccc(C#N)c(Cl)c2)C[C@@H]1C(=O)O,327.02118,[M-H]-,20.0,val,C[C@H]1CN(S(=O)(=O)c2ccc(C#N)c(Cl)c2)C[C@@H]1C(=O)O +451212,C[C@H]1CN(S(=O)(=O)c2ccc(C#N)c(Cl)c2)C[C@@H]1C(=O)O,327.02118,[M-H]-,20.0,val,C[C@H]1CN(S(=O)(=O)c2ccc(C#N)c(Cl)c2)C[C@@H]1C(=O)O +451213,C[C@H]1CN(S(=O)(=O)c2ccc(C#N)c(Cl)c2)C[C@@H]1C(=O)O,327.02118,[M-H]-,60.0,val,C[C@H]1CN(S(=O)(=O)c2ccc(C#N)c(Cl)c2)C[C@@H]1C(=O)O +451214,C[C@H]1CN(S(=O)(=O)c2ccc(C#N)c(Cl)c2)C[C@@H]1C(=O)O,327.02118,[M-H]-,30.0,val,C[C@H]1CN(S(=O)(=O)c2ccc(C#N)c(Cl)c2)C[C@@H]1C(=O)O +451215,C[C@H]1CN(S(=O)(=O)c2ccc(C#N)c(Cl)c2)C[C@@H]1C(=O)O,327.02118,[M-H]-,20.0,val,C[C@H]1CN(S(=O)(=O)c2ccc(C#N)c(Cl)c2)C[C@@H]1C(=O)O +451216,C[C@H]1CN(S(=O)(=O)c2ccc(C#N)c(Cl)c2)C[C@@H]1C(=O)O,327.02118,[M-H]-,60.0,val,C[C@H]1CN(S(=O)(=O)c2ccc(C#N)c(Cl)c2)C[C@@H]1C(=O)O +451217,C[C@H]1CN(S(=O)(=O)c2ccc(C#N)c(Cl)c2)C[C@@H]1C(=O)O,327.02118,[M-H]-,30.0,val,C[C@H]1CN(S(=O)(=O)c2ccc(C#N)c(Cl)c2)C[C@@H]1C(=O)O +451218,C[C@H]1CN(S(=O)(=O)c2ccc(C#N)c(Cl)c2)C[C@@H]1C(=O)O,327.02118,[M-H]-,20.0,val,C[C@H]1CN(S(=O)(=O)c2ccc(C#N)c(Cl)c2)C[C@@H]1C(=O)O +451219,COc1ccc(OC)c(NS(=O)(=O)c2ccc(Cl)nc2)c1,327.02118,[M-H]-,20.0,val,COc1ccc(OC)c(NS(=O)(=O)c2ccc(Cl)nc2)c1 +451220,COc1ccc(OC)c(NS(=O)(=O)c2ccc(Cl)nc2)c1,327.02118,[M-H]-,20.0,val,COc1ccc(OC)c(NS(=O)(=O)c2ccc(Cl)nc2)c1 +451221,COc1ccc(OC)c(NS(=O)(=O)c2ccc(Cl)nc2)c1,327.02118,[M-H]-,45.0,val,COc1ccc(OC)c(NS(=O)(=O)c2ccc(Cl)nc2)c1 +451222,COc1ccc(OC)c(NS(=O)(=O)c2ccc(Cl)nc2)c1,327.02118,[M-H]-,60.0,val,COc1ccc(OC)c(NS(=O)(=O)c2ccc(Cl)nc2)c1 +451223,COc1ccc(OC)c(NS(=O)(=O)c2ccc(Cl)nc2)c1,327.02118,[M-H]-,20.0,val,COc1ccc(OC)c(NS(=O)(=O)c2ccc(Cl)nc2)c1 +451224,COc1ccc(OC)c(NS(=O)(=O)c2ccc(Cl)nc2)c1,327.02118,[M-H]-,45.0,val,COc1ccc(OC)c(NS(=O)(=O)c2ccc(Cl)nc2)c1 +451225,COc1ccc(OC)c(NS(=O)(=O)c2ccc(Cl)nc2)c1,327.02118,[M-H]-,20.0,val,COc1ccc(OC)c(NS(=O)(=O)c2ccc(Cl)nc2)c1 +451226,COc1ccc(OC)c(NS(=O)(=O)c2ccc(Cl)nc2)c1,327.02118,[M-H]-,60.0,val,COc1ccc(OC)c(NS(=O)(=O)c2ccc(Cl)nc2)c1 +451227,CC1=NS(=O)(=O)N(C)C=C1C(=O)OCc1ccccc1Cl,327.02118,[M-H]-,20.0,val,CC1=NS(=O)(=O)N(C)C=C1C(=O)OCc1ccccc1Cl +451228,CC1=NS(=O)(=O)N(C)C=C1C(=O)OCc1ccccc1Cl,327.02118,[M-H]-,20.0,val,CC1=NS(=O)(=O)N(C)C=C1C(=O)OCc1ccccc1Cl +451229,CC1=NS(=O)(=O)N(C)C=C1C(=O)OCc1ccccc1Cl,327.02118,[M-H]-,60.0,val,CC1=NS(=O)(=O)N(C)C=C1C(=O)OCc1ccccc1Cl +451230,CC1=NS(=O)(=O)N(C)C=C1C(=O)OCc1ccccc1Cl,327.02118,[M-H]-,30.0,val,CC1=NS(=O)(=O)N(C)C=C1C(=O)OCc1ccccc1Cl +451231,CC1=NS(=O)(=O)N(C)C=C1C(=O)OCc1ccccc1Cl,327.02118,[M-H]-,20.0,val,CC1=NS(=O)(=O)N(C)C=C1C(=O)OCc1ccccc1Cl +451232,Cn1cc(CC(NS(=O)(=O)c2c(F)cc(F)cc2)C(=O)O)cn1,344.05221,[M-H]-,20.0,val,Cn1cc(CC(NS(=O)(=O)c2ccc(F)cc2F)C(=O)O)cn1 +451233,Cn1cc(CC(NS(=O)(=O)c2c(F)cc(F)cc2)C(=O)O)cn1,344.05221,[M-H]-,20.0,val,Cn1cc(CC(NS(=O)(=O)c2ccc(F)cc2F)C(=O)O)cn1 +451234,Cn1cc(CC(NS(=O)(=O)c2c(F)cc(F)cc2)C(=O)O)cn1,344.05221,[M-H]-,60.0,val,Cn1cc(CC(NS(=O)(=O)c2ccc(F)cc2F)C(=O)O)cn1 +451235,Cn1cc(CC(NS(=O)(=O)c2c(F)cc(F)cc2)C(=O)O)cn1,344.05221,[M-H]-,30.0,val,Cn1cc(CC(NS(=O)(=O)c2ccc(F)cc2F)C(=O)O)cn1 +451236,Cn1cc(CC(NS(=O)(=O)c2c(F)cc(F)cc2)C(=O)O)cn1,344.05221,[M-H]-,20.0,val,Cn1cc(CC(NS(=O)(=O)c2ccc(F)cc2F)C(=O)O)cn1 +451237,Cn1cc(CC(NS(=O)(=O)c2c(F)cc(F)cc2)C(=O)O)cn1,344.05221,[M-H]-,60.0,val,Cn1cc(CC(NS(=O)(=O)c2ccc(F)cc2F)C(=O)O)cn1 +451238,Cn1cc(CC(NS(=O)(=O)c2c(F)cc(F)cc2)C(=O)O)cn1,344.05221,[M-H]-,30.0,val,Cn1cc(CC(NS(=O)(=O)c2ccc(F)cc2F)C(=O)O)cn1 +451239,Cn1cc(CC(NS(=O)(=O)c2c(F)cc(F)cc2)C(=O)O)cn1,344.05221,[M-H]-,20.0,val,Cn1cc(CC(NS(=O)(=O)c2ccc(F)cc2F)C(=O)O)cn1 +451240,O=C(O)C1CN(S(=O)(=O)c2c[nH]c3c2cccn3)CCC1(F)F,344.05221,[M-H]-,20.0,val,O=C(O)C1CN(S(=O)(=O)c2c[nH]c3ncccc23)CCC1(F)F +451241,O=C(O)C1CN(S(=O)(=O)c2c[nH]c3c2cccn3)CCC1(F)F,344.05221,[M-H]-,20.0,val,O=C(O)C1CN(S(=O)(=O)c2c[nH]c3ncccc23)CCC1(F)F +451242,O=C(O)C1CN(S(=O)(=O)c2c[nH]c3c2cccn3)CCC1(F)F,344.05221,[M-H]-,60.0,val,O=C(O)C1CN(S(=O)(=O)c2c[nH]c3ncccc23)CCC1(F)F +451243,O=C(O)C1CN(S(=O)(=O)c2c[nH]c3c2cccn3)CCC1(F)F,344.05221,[M-H]-,30.0,val,O=C(O)C1CN(S(=O)(=O)c2c[nH]c3ncccc23)CCC1(F)F +451244,O=C(O)C1CN(S(=O)(=O)c2c[nH]c3c2cccn3)CCC1(F)F,344.05221,[M-H]-,20.0,val,O=C(O)C1CN(S(=O)(=O)c2c[nH]c3ncccc23)CCC1(F)F +451245,O=C(O)C1CN(S(=O)(=O)c2c[nH]c3c2cccn3)CCC1(F)F,344.05221,[M-H]-,60.0,val,O=C(O)C1CN(S(=O)(=O)c2c[nH]c3ncccc23)CCC1(F)F +451246,O=C(O)C1CN(S(=O)(=O)c2c[nH]c3c2cccn3)CCC1(F)F,344.05221,[M-H]-,30.0,val,O=C(O)C1CN(S(=O)(=O)c2c[nH]c3ncccc23)CCC1(F)F +451247,O=C(O)C1CN(S(=O)(=O)c2c[nH]c3c2cccn3)CCC1(F)F,344.05221,[M-H]-,20.0,val,O=C(O)C1CN(S(=O)(=O)c2c[nH]c3ncccc23)CCC1(F)F +451248,CN(C(C(=O)O)c1c(F)cccc1F)S(=O)(=O)c1cn(C)cn1,344.05221,[M-H]-,20.0,val,CN(C(C(=O)O)c1c(F)cccc1F)S(=O)(=O)c1cn(C)cn1 +451249,CN(C(C(=O)O)c1c(F)cccc1F)S(=O)(=O)c1cn(C)cn1,344.05221,[M-H]-,20.0,val,CN(C(C(=O)O)c1c(F)cccc1F)S(=O)(=O)c1cn(C)cn1 +451250,CN(C(C(=O)O)c1c(F)cccc1F)S(=O)(=O)c1cn(C)cn1,344.05221,[M-H]-,60.0,val,CN(C(C(=O)O)c1c(F)cccc1F)S(=O)(=O)c1cn(C)cn1 +451251,CN(C(C(=O)O)c1c(F)cccc1F)S(=O)(=O)c1cn(C)cn1,344.05221,[M-H]-,15.0,val,CN(C(C(=O)O)c1c(F)cccc1F)S(=O)(=O)c1cn(C)cn1 +451252,CN(C(C(=O)O)c1c(F)cccc1F)S(=O)(=O)c1cn(C)cn1,344.05221,[M-H]-,20.0,val,CN(C(C(=O)O)c1c(F)cccc1F)S(=O)(=O)c1cn(C)cn1 +451253,CN(C(C(=O)O)c1c(F)cccc1F)S(=O)(=O)c1cn(C)cn1,346.06676,[M+H]+,20.0,val,CN(C(C(=O)O)c1c(F)cccc1F)S(=O)(=O)c1cn(C)cn1 +451254,CN(C(C(=O)O)c1c(F)cccc1F)S(=O)(=O)c1cn(C)cn1,346.06676,[M+H]+,20.0,val,CN(C(C(=O)O)c1c(F)cccc1F)S(=O)(=O)c1cn(C)cn1 +451255,CN(C(C(=O)O)c1c(F)cccc1F)S(=O)(=O)c1cn(C)cn1,346.06676,[M+H]+,30.0,val,CN(C(C(=O)O)c1c(F)cccc1F)S(=O)(=O)c1cn(C)cn1 +451256,CN(C(C(=O)O)c1c(F)cccc1F)S(=O)(=O)c1cn(C)cn1,346.06676,[M+H]+,60.0,val,CN(C(C(=O)O)c1c(F)cccc1F)S(=O)(=O)c1cn(C)cn1 +451257,CN(C(C(=O)O)c1c(F)cccc1F)S(=O)(=O)c1cn(C)cn1,346.06676,[M+H]+,15.0,val,CN(C(C(=O)O)c1c(F)cccc1F)S(=O)(=O)c1cn(C)cn1 +451258,CN(C(C(=O)O)c1c(F)cccc1F)S(=O)(=O)c1cn(C)cn1,346.06676,[M+H]+,20.0,val,CN(C(C(=O)O)c1c(F)cccc1F)S(=O)(=O)c1cn(C)cn1 +451259,CN(C(C(=O)O)c1c(F)cccc1F)S(=O)(=O)c1cn(C)cn1,346.06676,[M+H]+,20.0,val,CN(C(C(=O)O)c1c(F)cccc1F)S(=O)(=O)c1cn(C)cn1 +451260,O=C(O)C1CN(S(=O)(=O)c2c[nH]c3c2cccn3)CCC1(F)F,346.06676,[M+H]+,20.0,val,O=C(O)C1CN(S(=O)(=O)c2c[nH]c3ncccc23)CCC1(F)F +451261,O=C(O)C1CN(S(=O)(=O)c2c[nH]c3c2cccn3)CCC1(F)F,346.06676,[M+H]+,20.0,val,O=C(O)C1CN(S(=O)(=O)c2c[nH]c3ncccc23)CCC1(F)F +451262,O=C(O)C1CN(S(=O)(=O)c2c[nH]c3c2cccn3)CCC1(F)F,346.06676,[M+H]+,60.0,val,O=C(O)C1CN(S(=O)(=O)c2c[nH]c3ncccc23)CCC1(F)F +451263,O=C(O)C1CN(S(=O)(=O)c2c[nH]c3c2cccn3)CCC1(F)F,346.06676,[M+H]+,20.0,val,O=C(O)C1CN(S(=O)(=O)c2c[nH]c3ncccc23)CCC1(F)F +451264,O=C(O)C1CN(S(=O)(=O)c2c[nH]c3c2cccn3)CCC1(F)F,346.06676,[M+H]+,45.0,val,O=C(O)C1CN(S(=O)(=O)c2c[nH]c3ncccc23)CCC1(F)F +451265,Cn1cc(CC(NS(=O)(=O)c2c(F)cc(F)cc2)C(=O)O)cn1,346.06676,[M+H]+,20.0,val,Cn1cc(CC(NS(=O)(=O)c2ccc(F)cc2F)C(=O)O)cn1 +451266,Cn1cc(CC(NS(=O)(=O)c2c(F)cc(F)cc2)C(=O)O)cn1,346.06676,[M+H]+,20.0,val,Cn1cc(CC(NS(=O)(=O)c2ccc(F)cc2F)C(=O)O)cn1 +451267,Cn1cc(CC(NS(=O)(=O)c2c(F)cc(F)cc2)C(=O)O)cn1,346.06676,[M+H]+,60.0,val,Cn1cc(CC(NS(=O)(=O)c2ccc(F)cc2F)C(=O)O)cn1 +451268,Cn1cc(CC(NS(=O)(=O)c2c(F)cc(F)cc2)C(=O)O)cn1,346.06676,[M+H]+,30.0,val,Cn1cc(CC(NS(=O)(=O)c2ccc(F)cc2F)C(=O)O)cn1 +451269,Cn1cc(CC(NS(=O)(=O)c2c(F)cc(F)cc2)C(=O)O)cn1,346.06676,[M+H]+,20.0,val,Cn1cc(CC(NS(=O)(=O)c2ccc(F)cc2F)C(=O)O)cn1 +451270,COc1coc(C(=O)Nc2nnc(C3CCCO3)s2)cc1=O,322.05032,[M-H]-,20.0,val,COc1coc(C(=O)Nc2nnc(C3CCCO3)s2)cc1=O +451271,COc1coc(C(=O)Nc2nnc(C3CCCO3)s2)cc1=O,322.05032,[M-H]-,20.0,val,COc1coc(C(=O)Nc2nnc(C3CCCO3)s2)cc1=O +451272,COc1coc(C(=O)Nc2nnc(C3CCCO3)s2)cc1=O,322.05032,[M-H]-,45.0,val,COc1coc(C(=O)Nc2nnc(C3CCCO3)s2)cc1=O +451273,COc1coc(C(=O)Nc2nnc(C3CCCO3)s2)cc1=O,322.05032,[M-H]-,60.0,val,COc1coc(C(=O)Nc2nnc(C3CCCO3)s2)cc1=O +451274,COc1coc(C(=O)Nc2nnc(C3CCCO3)s2)cc1=O,322.05032,[M-H]-,20.0,val,COc1coc(C(=O)Nc2nnc(C3CCCO3)s2)cc1=O +451275,COc1coc(C(=O)Nc2nnc(C3CCCO3)s2)cc1=O,324.06487,[M+H]+,20.0,val,COc1coc(C(=O)Nc2nnc(C3CCCO3)s2)cc1=O +451276,COc1coc(C(=O)Nc2nnc(C3CCCO3)s2)cc1=O,324.06487,[M+H]+,20.0,val,COc1coc(C(=O)Nc2nnc(C3CCCO3)s2)cc1=O +451277,COc1coc(C(=O)Nc2nnc(C3CCCO3)s2)cc1=O,324.06487,[M+H]+,60.0,val,COc1coc(C(=O)Nc2nnc(C3CCCO3)s2)cc1=O +451278,COc1coc(C(=O)Nc2nnc(C3CCCO3)s2)cc1=O,324.06487,[M+H]+,30.0,val,COc1coc(C(=O)Nc2nnc(C3CCCO3)s2)cc1=O +451279,COc1coc(C(=O)Nc2nnc(C3CCCO3)s2)cc1=O,324.06487,[M+H]+,20.0,val,COc1coc(C(=O)Nc2nnc(C3CCCO3)s2)cc1=O +451280,O=C(O)CCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,354.02239,[M-H]-,20.0,val,O=C(O)CCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 +451281,O=C(O)CCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,354.02239,[M-H]-,20.0,val,O=C(O)CCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 +451282,O=C(O)CCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,354.02239,[M-H]-,30.0,val,O=C(O)CCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 +451283,O=C(O)CCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,354.02239,[M-H]-,60.0,val,O=C(O)CCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 +451284,O=C(O)CCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,354.02239,[M-H]-,15.0,val,O=C(O)CCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 +451285,O=C(O)CCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,354.02239,[M-H]-,20.0,val,O=C(O)CCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 +451286,O=C(O)CCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,354.02239,[M-H]-,60.0,val,O=C(O)CCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 +451287,O=C(O)CCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,354.02239,[M-H]-,20.0,val,O=C(O)CCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 +451288,O=C(O)CCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,356.03694,[M+H]+,20.0,val,O=C(O)CCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 +451289,O=C(O)CCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,356.03694,[M+H]+,20.0,val,O=C(O)CCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 +451290,O=C(O)CCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,356.03694,[M+H]+,60.0,val,O=C(O)CCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 +451291,O=C(O)CCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,356.03694,[M+H]+,30.0,val,O=C(O)CCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 +451292,O=C(O)CCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,356.03694,[M+H]+,20.0,val,O=C(O)CCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 +451293,O=C(O)CCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,354.02239,[M-H]-,20.0,val,O=C(O)CCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 +451294,O=C(O)CCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,354.02239,[M-H]-,20.0,val,O=C(O)CCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 +451295,O=C(O)CCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,354.02239,[M-H]-,60.0,val,O=C(O)CCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 +451296,O=C(O)CCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,354.02239,[M-H]-,30.0,val,O=C(O)CCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 +451297,O=C(O)CCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,354.02239,[M-H]-,20.0,val,O=C(O)CCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 +451298,O=C(O)CCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,354.02239,[M-H]-,60.0,val,O=C(O)CCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 +451299,O=C(O)CCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,354.02239,[M-H]-,30.0,val,O=C(O)CCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 +451300,O=C(O)CCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,354.02239,[M-H]-,20.0,val,O=C(O)CCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 +451301,O=C(O)CCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,356.03694,[M+H]+,20.0,val,O=C(O)CCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 +451302,O=C(O)CCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,356.03694,[M+H]+,20.0,val,O=C(O)CCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 +451303,O=C(O)CCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,356.03694,[M+H]+,60.0,val,O=C(O)CCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 +451304,O=C(O)CCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,356.03694,[M+H]+,30.0,val,O=C(O)CCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 +451305,O=C(O)CCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,356.03694,[M+H]+,20.0,val,O=C(O)CCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 +451306,O=C(O)CCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,356.03694,[M+H]+,60.0,val,O=C(O)CCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 +451307,O=C(O)CCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,356.03694,[M+H]+,30.0,val,O=C(O)CCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 +451308,O=C(O)CCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,356.03694,[M+H]+,20.0,val,O=C(O)CCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 +451309,Cc1nc(CSc2c3c(C)c(C)sc3ncn2)cs1,308.03444,[M+H]+,20.0,val,Cc1nc(CSc2ncnc3sc(C)c(C)c23)cs1 +451310,Cc1nc(CSc2c3c(C)c(C)sc3ncn2)cs1,308.03444,[M+H]+,20.0,val,Cc1nc(CSc2ncnc3sc(C)c(C)c23)cs1 +451311,Cc1nc(CSc2c3c(C)c(C)sc3ncn2)cs1,308.03444,[M+H]+,60.0,val,Cc1nc(CSc2ncnc3sc(C)c(C)c23)cs1 +451312,Cc1nc(CSc2c3c(C)c(C)sc3ncn2)cs1,308.03444,[M+H]+,30.0,val,Cc1nc(CSc2ncnc3sc(C)c(C)c23)cs1 +451313,Cc1nc(CSc2c3c(C)c(C)sc3ncn2)cs1,308.03444,[M+H]+,20.0,val,Cc1nc(CSc2ncnc3sc(C)c(C)c23)cs1 +451314,Cc1nc(CSc2ncnc3sc(C)c(C)c23)cs1,308.03444,[M+H]+,20.0,val,Cc1nc(CSc2ncnc3sc(C)c(C)c23)cs1 +451315,Cc1nc(CSc2ncnc3sc(C)c(C)c23)cs1,308.03444,[M+H]+,20.0,val,Cc1nc(CSc2ncnc3sc(C)c(C)c23)cs1 +451316,Cc1nc(CSc2ncnc3sc(C)c(C)c23)cs1,308.03444,[M+H]+,60.0,val,Cc1nc(CSc2ncnc3sc(C)c(C)c23)cs1 +451317,Cc1nc(CSc2ncnc3sc(C)c(C)c23)cs1,308.03444,[M+H]+,30.0,val,Cc1nc(CSc2ncnc3sc(C)c(C)c23)cs1 +451318,Cc1nc(CSc2ncnc3sc(C)c(C)c23)cs1,308.03444,[M+H]+,20.0,val,Cc1nc(CSc2ncnc3sc(C)c(C)c23)cs1 +451319,CC(=O)Nc1nnc(CC(=O)N/N=C/c2ccccc2)s1,302.07172,[M-H]-,20.0,val,CC(=O)Nc1nnc(CC(=O)N/N=C/c2ccccc2)s1 +451320,CC(=O)Nc1nnc(CC(=O)N/N=C/c2ccccc2)s1,302.07172,[M-H]-,20.0,val,CC(=O)Nc1nnc(CC(=O)N/N=C/c2ccccc2)s1 +451321,CC(=O)Nc1nnc(CC(=O)N/N=C/c2ccccc2)s1,302.07172,[M-H]-,60.0,val,CC(=O)Nc1nnc(CC(=O)N/N=C/c2ccccc2)s1 +451322,CC(=O)Nc1nnc(CC(=O)N/N=C/c2ccccc2)s1,302.07172,[M-H]-,30.0,val,CC(=O)Nc1nnc(CC(=O)N/N=C/c2ccccc2)s1 +451323,CC(=O)Nc1nnc(CC(=O)N/N=C/c2ccccc2)s1,302.07172,[M-H]-,20.0,val,CC(=O)Nc1nnc(CC(=O)N/N=C/c2ccccc2)s1 +451324,CC(=O)Nc1nnc(CC(=O)N/N=C/c2ccccc2)s1,304.08627,[M+H]+,20.0,val,CC(=O)Nc1nnc(CC(=O)N/N=C/c2ccccc2)s1 +451325,CC(=O)Nc1nnc(CC(=O)N/N=C/c2ccccc2)s1,304.08627,[M+H]+,20.0,val,CC(=O)Nc1nnc(CC(=O)N/N=C/c2ccccc2)s1 +451326,CC(=O)Nc1nnc(CC(=O)N/N=C/c2ccccc2)s1,304.08627,[M+H]+,60.0,val,CC(=O)Nc1nnc(CC(=O)N/N=C/c2ccccc2)s1 +451327,CC(=O)Nc1nnc(CC(=O)N/N=C/c2ccccc2)s1,304.08627,[M+H]+,30.0,val,CC(=O)Nc1nnc(CC(=O)N/N=C/c2ccccc2)s1 +451328,CC(=O)Nc1nnc(CC(=O)N/N=C/c2ccccc2)s1,304.08627,[M+H]+,20.0,val,CC(=O)Nc1nnc(CC(=O)N/N=C/c2ccccc2)s1 +451329,CCC(C)NC(=O)NC1(C(F)(F)F)Oc2c(cc(Cl)cc2)O1,337.05723,[M-H]-,20.0,val,CCC(C)NC(=O)NC1(C(F)(F)F)Oc2ccc(Cl)cc2O1 +451330,CCC(C)NC(=O)NC1(C(F)(F)F)Oc2c(cc(Cl)cc2)O1,337.05723,[M-H]-,20.0,val,CCC(C)NC(=O)NC1(C(F)(F)F)Oc2ccc(Cl)cc2O1 +451331,CCC(C)NC(=O)NC1(C(F)(F)F)Oc2c(cc(Cl)cc2)O1,337.05723,[M-H]-,60.0,val,CCC(C)NC(=O)NC1(C(F)(F)F)Oc2ccc(Cl)cc2O1 +451332,CCC(C)NC(=O)NC1(C(F)(F)F)Oc2c(cc(Cl)cc2)O1,337.05723,[M-H]-,15.0,val,CCC(C)NC(=O)NC1(C(F)(F)F)Oc2ccc(Cl)cc2O1 +451333,CCC(C)NC(=O)NC1(C(F)(F)F)Oc2c(cc(Cl)cc2)O1,337.05723,[M-H]-,20.0,val,CCC(C)NC(=O)NC1(C(F)(F)F)Oc2ccc(Cl)cc2O1 +451334,CCC(C)NC(=O)NC1(C(F)(F)F)Oc2c(cc(Cl)cc2)O1,337.05723,[M-H]-,60.0,val,CCC(C)NC(=O)NC1(C(F)(F)F)Oc2ccc(Cl)cc2O1 +451335,CCC(C)NC(=O)NC1(C(F)(F)F)Oc2c(cc(Cl)cc2)O1,337.05723,[M-H]-,15.0,val,CCC(C)NC(=O)NC1(C(F)(F)F)Oc2ccc(Cl)cc2O1 +451336,CCC(C)NC(=O)NC1(C(F)(F)F)Oc2c(cc(Cl)cc2)O1,337.05723,[M-H]-,20.0,val,CCC(C)NC(=O)NC1(C(F)(F)F)Oc2ccc(Cl)cc2O1 +451337,CCC(C)NC(=O)NC1(C(F)(F)F)Oc2c(cc(Cl)cc2)O1,373.03391,[M+Cl]-,20.0,val,CCC(C)NC(=O)NC1(C(F)(F)F)Oc2ccc(Cl)cc2O1 +451338,CCC(C)NC(=O)NC1(C(F)(F)F)Oc2c(cc(Cl)cc2)O1,373.03391,[M+Cl]-,20.0,val,CCC(C)NC(=O)NC1(C(F)(F)F)Oc2ccc(Cl)cc2O1 +451339,CCC(C)NC(=O)NC1(C(F)(F)F)Oc2c(cc(Cl)cc2)O1,373.03391,[M+Cl]-,60.0,val,CCC(C)NC(=O)NC1(C(F)(F)F)Oc2ccc(Cl)cc2O1 +451340,CCC(C)NC(=O)NC1(C(F)(F)F)Oc2c(cc(Cl)cc2)O1,373.03391,[M+Cl]-,15.0,val,CCC(C)NC(=O)NC1(C(F)(F)F)Oc2ccc(Cl)cc2O1 +451341,CCC(C)NC(=O)NC1(C(F)(F)F)Oc2c(cc(Cl)cc2)O1,373.03391,[M+Cl]-,20.0,val,CCC(C)NC(=O)NC1(C(F)(F)F)Oc2ccc(Cl)cc2O1 +451342,CCC(C)NC(=O)NC1(C(F)(F)F)Oc2c(cc(Cl)cc2)O1,339.07178,[M+H]+,20.0,val,CCC(C)NC(=O)NC1(C(F)(F)F)Oc2ccc(Cl)cc2O1 +451343,CCC(C)NC(=O)NC1(C(F)(F)F)Oc2c(cc(Cl)cc2)O1,339.07178,[M+H]+,20.0,val,CCC(C)NC(=O)NC1(C(F)(F)F)Oc2ccc(Cl)cc2O1 +451344,CCC(C)NC(=O)NC1(C(F)(F)F)Oc2c(cc(Cl)cc2)O1,339.07178,[M+H]+,60.0,val,CCC(C)NC(=O)NC1(C(F)(F)F)Oc2ccc(Cl)cc2O1 +451345,CCC(C)NC(=O)NC1(C(F)(F)F)Oc2c(cc(Cl)cc2)O1,339.07178,[M+H]+,15.0,val,CCC(C)NC(=O)NC1(C(F)(F)F)Oc2ccc(Cl)cc2O1 +451346,CCC(C)NC(=O)NC1(C(F)(F)F)Oc2c(cc(Cl)cc2)O1,339.07178,[M+H]+,20.0,val,CCC(C)NC(=O)NC1(C(F)(F)F)Oc2ccc(Cl)cc2O1 +451347,CCC(C)NC(=O)NC1(C(F)(F)F)Oc2ccc(Cl)cc2O1,337.05723,[M-H]-,20.0,val,CCC(C)NC(=O)NC1(C(F)(F)F)Oc2ccc(Cl)cc2O1 +451348,CCC(C)NC(=O)NC1(C(F)(F)F)Oc2ccc(Cl)cc2O1,337.05723,[M-H]-,20.0,val,CCC(C)NC(=O)NC1(C(F)(F)F)Oc2ccc(Cl)cc2O1 +451349,CCC(C)NC(=O)NC1(C(F)(F)F)Oc2ccc(Cl)cc2O1,337.05723,[M-H]-,60.0,val,CCC(C)NC(=O)NC1(C(F)(F)F)Oc2ccc(Cl)cc2O1 +451350,CCC(C)NC(=O)NC1(C(F)(F)F)Oc2ccc(Cl)cc2O1,337.05723,[M-H]-,15.0,val,CCC(C)NC(=O)NC1(C(F)(F)F)Oc2ccc(Cl)cc2O1 +451351,CCC(C)NC(=O)NC1(C(F)(F)F)Oc2ccc(Cl)cc2O1,337.05723,[M-H]-,20.0,val,CCC(C)NC(=O)NC1(C(F)(F)F)Oc2ccc(Cl)cc2O1 +451352,CCC(C)NC(=O)NC1(C(F)(F)F)Oc2ccc(Cl)cc2O1,337.05723,[M-H]-,20.0,val,CCC(C)NC(=O)NC1(C(F)(F)F)Oc2ccc(Cl)cc2O1 +451353,CCC(C)NC(=O)NC1(C(F)(F)F)Oc2ccc(Cl)cc2O1,337.05723,[M-H]-,15.0,val,CCC(C)NC(=O)NC1(C(F)(F)F)Oc2ccc(Cl)cc2O1 +451354,CCC(C)NC(=O)NC1(C(F)(F)F)Oc2ccc(Cl)cc2O1,337.05723,[M-H]-,60.0,val,CCC(C)NC(=O)NC1(C(F)(F)F)Oc2ccc(Cl)cc2O1 +451355,CCC(C)NC(=O)NC1(C(F)(F)F)Oc2ccc(Cl)cc2O1,373.03391,[M+Cl]-,20.0,val,CCC(C)NC(=O)NC1(C(F)(F)F)Oc2ccc(Cl)cc2O1 +451356,CCC(C)NC(=O)NC1(C(F)(F)F)Oc2ccc(Cl)cc2O1,373.03391,[M+Cl]-,20.0,val,CCC(C)NC(=O)NC1(C(F)(F)F)Oc2ccc(Cl)cc2O1 +451357,CCC(C)NC(=O)NC1(C(F)(F)F)Oc2ccc(Cl)cc2O1,373.03391,[M+Cl]-,60.0,val,CCC(C)NC(=O)NC1(C(F)(F)F)Oc2ccc(Cl)cc2O1 +451358,CCC(C)NC(=O)NC1(C(F)(F)F)Oc2ccc(Cl)cc2O1,373.03391,[M+Cl]-,15.0,val,CCC(C)NC(=O)NC1(C(F)(F)F)Oc2ccc(Cl)cc2O1 +451359,CCC(C)NC(=O)NC1(C(F)(F)F)Oc2ccc(Cl)cc2O1,373.03391,[M+Cl]-,20.0,val,CCC(C)NC(=O)NC1(C(F)(F)F)Oc2ccc(Cl)cc2O1 +451360,CCC(C)NC(=O)NC1(C(F)(F)F)Oc2ccc(Cl)cc2O1,373.03391,[M+Cl]-,20.0,val,CCC(C)NC(=O)NC1(C(F)(F)F)Oc2ccc(Cl)cc2O1 +451361,CCC(C)NC(=O)NC1(C(F)(F)F)Oc2ccc(Cl)cc2O1,373.03391,[M+Cl]-,15.0,val,CCC(C)NC(=O)NC1(C(F)(F)F)Oc2ccc(Cl)cc2O1 +451362,CCC(C)NC(=O)NC1(C(F)(F)F)Oc2ccc(Cl)cc2O1,373.03391,[M+Cl]-,60.0,val,CCC(C)NC(=O)NC1(C(F)(F)F)Oc2ccc(Cl)cc2O1 +451363,CCC(C)NC(=O)NC1(C(F)(F)F)Oc2ccc(Cl)cc2O1,339.07178,[M+H]+,20.0,val,CCC(C)NC(=O)NC1(C(F)(F)F)Oc2ccc(Cl)cc2O1 +451364,CCC(C)NC(=O)NC1(C(F)(F)F)Oc2ccc(Cl)cc2O1,339.07178,[M+H]+,20.0,val,CCC(C)NC(=O)NC1(C(F)(F)F)Oc2ccc(Cl)cc2O1 +451365,CCC(C)NC(=O)NC1(C(F)(F)F)Oc2ccc(Cl)cc2O1,339.07178,[M+H]+,60.0,val,CCC(C)NC(=O)NC1(C(F)(F)F)Oc2ccc(Cl)cc2O1 +451366,CCC(C)NC(=O)NC1(C(F)(F)F)Oc2ccc(Cl)cc2O1,339.07178,[M+H]+,30.0,val,CCC(C)NC(=O)NC1(C(F)(F)F)Oc2ccc(Cl)cc2O1 +451367,CCC(C)NC(=O)NC1(C(F)(F)F)Oc2ccc(Cl)cc2O1,339.07178,[M+H]+,20.0,val,CCC(C)NC(=O)NC1(C(F)(F)F)Oc2ccc(Cl)cc2O1 +451368,O=C(O)CC1C(=O)NCCN1Cc1ccc(F)cc1Cl,299.06042,[M-H]-,20.0,val,O=C(O)CC1C(=O)NCCN1Cc1ccc(F)cc1Cl +451369,O=C(O)CC1C(=O)NCCN1Cc1ccc(F)cc1Cl,299.06042,[M-H]-,20.0,val,O=C(O)CC1C(=O)NCCN1Cc1ccc(F)cc1Cl +451370,O=C(O)CC1C(=O)NCCN1Cc1ccc(F)cc1Cl,299.06042,[M-H]-,60.0,val,O=C(O)CC1C(=O)NCCN1Cc1ccc(F)cc1Cl +451371,O=C(O)CC1C(=O)NCCN1Cc1ccc(F)cc1Cl,299.06042,[M-H]-,30.0,val,O=C(O)CC1C(=O)NCCN1Cc1ccc(F)cc1Cl +451372,O=C(O)CC1C(=O)NCCN1Cc1ccc(F)cc1Cl,299.06042,[M-H]-,20.0,val,O=C(O)CC1C(=O)NCCN1Cc1ccc(F)cc1Cl +451373,O=C(O)CC1C(=O)NCCN1Cc1ccc(F)cc1Cl,335.0371,[M+Cl]-,20.0,val,O=C(O)CC1C(=O)NCCN1Cc1ccc(F)cc1Cl +451374,O=C(O)CC1C(=O)NCCN1Cc1ccc(F)cc1Cl,335.0371,[M+Cl]-,20.0,val,O=C(O)CC1C(=O)NCCN1Cc1ccc(F)cc1Cl +451375,O=C(O)CC1C(=O)NCCN1Cc1ccc(F)cc1Cl,335.0371,[M+Cl]-,20.0,val,O=C(O)CC1C(=O)NCCN1Cc1ccc(F)cc1Cl +451376,O=C(O)CC1C(=O)NCCN1Cc1ccc(F)cc1Cl,301.07497,[M+H]+,20.0,val,O=C(O)CC1C(=O)NCCN1Cc1ccc(F)cc1Cl +451377,O=C(O)CC1C(=O)NCCN1Cc1ccc(F)cc1Cl,301.07497,[M+H]+,20.0,val,O=C(O)CC1C(=O)NCCN1Cc1ccc(F)cc1Cl +451378,O=C(O)CC1C(=O)NCCN1Cc1ccc(F)cc1Cl,301.07497,[M+H]+,60.0,val,O=C(O)CC1C(=O)NCCN1Cc1ccc(F)cc1Cl +451379,O=C(O)CC1C(=O)NCCN1Cc1ccc(F)cc1Cl,301.07497,[M+H]+,30.0,val,O=C(O)CC1C(=O)NCCN1Cc1ccc(F)cc1Cl +451380,O=C(O)CC1C(=O)NCCN1Cc1ccc(F)cc1Cl,301.07497,[M+H]+,20.0,val,O=C(O)CC1C(=O)NCCN1Cc1ccc(F)cc1Cl +451381,O=C(O)CC1C(=O)NCCN1Cc1ccc(F)cc1Cl,301.07497,[M+H]+,60.0,val,O=C(O)CC1C(=O)NCCN1Cc1ccc(F)cc1Cl +451382,O=C(O)CC1C(=O)NCCN1Cc1ccc(F)cc1Cl,301.07497,[M+H]+,30.0,val,O=C(O)CC1C(=O)NCCN1Cc1ccc(F)cc1Cl +451383,O=C(O)CC1C(=O)NCCN1Cc1ccc(F)cc1Cl,301.07497,[M+H]+,20.0,val,O=C(O)CC1C(=O)NCCN1Cc1ccc(F)cc1Cl +451384,O=C(O)CC1C(=O)NCCN1Cc1c(F)cccc1Cl,301.07497,[M+H]+,20.0,val,O=C(O)CC1C(=O)NCCN1Cc1c(F)cccc1Cl +451385,O=C(O)CC1C(=O)NCCN1Cc1c(F)cccc1Cl,301.07497,[M+H]+,20.0,val,O=C(O)CC1C(=O)NCCN1Cc1c(F)cccc1Cl +451386,O=C(O)CC1C(=O)NCCN1Cc1c(F)cccc1Cl,301.07497,[M+H]+,60.0,val,O=C(O)CC1C(=O)NCCN1Cc1c(F)cccc1Cl +451387,O=C(O)CC1C(=O)NCCN1Cc1c(F)cccc1Cl,301.07497,[M+H]+,30.0,val,O=C(O)CC1C(=O)NCCN1Cc1c(F)cccc1Cl +451388,O=C(O)CC1C(=O)NCCN1Cc1c(F)cccc1Cl,301.07497,[M+H]+,20.0,val,O=C(O)CC1C(=O)NCCN1Cc1c(F)cccc1Cl +451389,Clc1ccc(-c2noc(C3CCNCC3)n2)cc1,264.08982,[M+H]+,20.0,val,Clc1ccc(-c2noc(C3CCNCC3)n2)cc1 +451390,Clc1ccc(-c2noc(C3CCNCC3)n2)cc1,264.08982,[M+H]+,20.0,val,Clc1ccc(-c2noc(C3CCNCC3)n2)cc1 +451391,Clc1ccc(-c2noc(C3CCNCC3)n2)cc1,264.08982,[M+H]+,60.0,val,Clc1ccc(-c2noc(C3CCNCC3)n2)cc1 +451392,Clc1ccc(-c2noc(C3CCNCC3)n2)cc1,264.08982,[M+H]+,30.0,val,Clc1ccc(-c2noc(C3CCNCC3)n2)cc1 +451393,Clc1ccc(-c2noc(C3CCNCC3)n2)cc1,264.08982,[M+H]+,20.0,val,Clc1ccc(-c2noc(C3CCNCC3)n2)cc1 +451394,Clc1ccc(-c2noc(C3CCNCC3)n2)cc1,264.08982,[M+H]+,60.0,val,Clc1ccc(-c2noc(C3CCNCC3)n2)cc1 +451395,Clc1ccc(-c2noc(C3CCNCC3)n2)cc1,264.08982,[M+H]+,30.0,val,Clc1ccc(-c2noc(C3CCNCC3)n2)cc1 +451396,Clc1ccc(-c2noc(C3CCNCC3)n2)cc1,264.08982,[M+H]+,20.0,val,Clc1ccc(-c2noc(C3CCNCC3)n2)cc1 +451397,Cn1nc(C(=O)N2CC(Cn3cc(Cl)cn3)C2)ccc1=O,308.09088,[M+H]+,20.0,val,Cn1nc(C(=O)N2CC(Cn3cc(Cl)cn3)C2)ccc1=O +451398,Cn1nc(C(=O)N2CC(Cn3cc(Cl)cn3)C2)ccc1=O,308.09088,[M+H]+,20.0,val,Cn1nc(C(=O)N2CC(Cn3cc(Cl)cn3)C2)ccc1=O +451399,Cn1nc(C(=O)N2CC(Cn3cc(Cl)cn3)C2)ccc1=O,308.09088,[M+H]+,30.0,val,Cn1nc(C(=O)N2CC(Cn3cc(Cl)cn3)C2)ccc1=O +451400,Cn1nc(C(=O)N2CC(Cn3cc(Cl)cn3)C2)ccc1=O,308.09088,[M+H]+,60.0,val,Cn1nc(C(=O)N2CC(Cn3cc(Cl)cn3)C2)ccc1=O +451401,Cn1nc(C(=O)N2CC(Cn3cc(Cl)cn3)C2)ccc1=O,308.09088,[M+H]+,20.0,val,Cn1nc(C(=O)N2CC(Cn3cc(Cl)cn3)C2)ccc1=O +451402,CCn1c(CNc2ccc(Cl)cc2)nnc1SCC#N,306.05857,[M-H]-,20.0,val,CCn1c(CNc2ccc(Cl)cc2)nnc1SCC#N +451403,CCn1c(CNc2ccc(Cl)cc2)nnc1SCC#N,306.05857,[M-H]-,20.0,val,CCn1c(CNc2ccc(Cl)cc2)nnc1SCC#N +451404,CCn1c(CNc2ccc(Cl)cc2)nnc1SCC#N,306.05857,[M-H]-,60.0,val,CCn1c(CNc2ccc(Cl)cc2)nnc1SCC#N +451405,CCn1c(CNc2ccc(Cl)cc2)nnc1SCC#N,306.05857,[M-H]-,30.0,val,CCn1c(CNc2ccc(Cl)cc2)nnc1SCC#N +451406,CCn1c(CNc2ccc(Cl)cc2)nnc1SCC#N,306.05857,[M-H]-,20.0,val,CCn1c(CNc2ccc(Cl)cc2)nnc1SCC#N +451407,CCn1c(CNc2ccc(Cl)cc2)nnc1SCC#N,306.05857,[M-H]-,20.0,val,CCn1c(CNc2ccc(Cl)cc2)nnc1SCC#N +451408,CCn1c(CNc2ccc(Cl)cc2)nnc1SCC#N,306.05857,[M-H]-,30.0,val,CCn1c(CNc2ccc(Cl)cc2)nnc1SCC#N +451409,CCn1c(CNc2ccc(Cl)cc2)nnc1SCC#N,306.05857,[M-H]-,60.0,val,CCn1c(CNc2ccc(Cl)cc2)nnc1SCC#N +451410,CCn1c(CNc2ccc(Cl)cc2)nnc1SCC#N,352.06405,[M+FA]-,20.0,val,CCn1c(CNc2ccc(Cl)cc2)nnc1SCC#N +451411,CCn1c(CNc2ccc(Cl)cc2)nnc1SCC#N,352.06405,[M+FA]-,20.0,val,CCn1c(CNc2ccc(Cl)cc2)nnc1SCC#N +451412,CCn1c(CNc2ccc(Cl)cc2)nnc1SCC#N,352.06405,[M+FA]-,60.0,val,CCn1c(CNc2ccc(Cl)cc2)nnc1SCC#N +451413,CCn1c(CNc2ccc(Cl)cc2)nnc1SCC#N,352.06405,[M+FA]-,15.0,val,CCn1c(CNc2ccc(Cl)cc2)nnc1SCC#N +451414,CCn1c(CNc2ccc(Cl)cc2)nnc1SCC#N,352.06405,[M+FA]-,20.0,val,CCn1c(CNc2ccc(Cl)cc2)nnc1SCC#N +451415,CCn1c(CNc2ccc(Cl)cc2)nnc1SCC#N,352.06405,[M+FA]-,15.0,val,CCn1c(CNc2ccc(Cl)cc2)nnc1SCC#N +451416,CCn1c(CNc2ccc(Cl)cc2)nnc1SCC#N,352.06405,[M+FA]-,20.0,val,CCn1c(CNc2ccc(Cl)cc2)nnc1SCC#N +451417,CCn1c(CNc2ccc(Cl)cc2)nnc1SCC#N,352.06405,[M+FA]-,60.0,val,CCn1c(CNc2ccc(Cl)cc2)nnc1SCC#N +451418,CCn1c(CNc2ccc(Cl)cc2)nnc1SCC#N,308.07312,[M+H]+,20.0,val,CCn1c(CNc2ccc(Cl)cc2)nnc1SCC#N +451419,CCn1c(CNc2ccc(Cl)cc2)nnc1SCC#N,308.07312,[M+H]+,20.0,val,CCn1c(CNc2ccc(Cl)cc2)nnc1SCC#N +451420,CCn1c(CNc2ccc(Cl)cc2)nnc1SCC#N,308.07312,[M+H]+,60.0,val,CCn1c(CNc2ccc(Cl)cc2)nnc1SCC#N +451421,CCn1c(CNc2ccc(Cl)cc2)nnc1SCC#N,308.07312,[M+H]+,30.0,val,CCn1c(CNc2ccc(Cl)cc2)nnc1SCC#N +451422,CCn1c(CNc2ccc(Cl)cc2)nnc1SCC#N,308.07312,[M+H]+,20.0,val,CCn1c(CNc2ccc(Cl)cc2)nnc1SCC#N +451423,CCn1c(CNc2ccc(Cl)cc2)nnc1SCC#N,308.07312,[M+H]+,20.0,val,CCn1c(CNc2ccc(Cl)cc2)nnc1SCC#N +451424,CCn1c(CNc2ccc(Cl)cc2)nnc1SCC#N,308.07312,[M+H]+,60.0,val,CCn1c(CNc2ccc(Cl)cc2)nnc1SCC#N +451425,CCn1c(CNc2ccc(Cl)cc2)nnc1SCC#N,308.07312,[M+H]+,30.0,val,CCn1c(CNc2ccc(Cl)cc2)nnc1SCC#N +451426,O=C1CCC2CN(C(=O)c3coc(C(F)(F)F)n3)CCC2N1,318.106,[M+H]+,20.0,val,O=C1CCC2CN(C(=O)c3coc(C(F)(F)F)n3)CCC2N1 +451427,O=C1CCC2CN(C(=O)c3coc(C(F)(F)F)n3)CCC2N1,318.106,[M+H]+,20.0,val,O=C1CCC2CN(C(=O)c3coc(C(F)(F)F)n3)CCC2N1 +451428,O=C1CCC2CN(C(=O)c3coc(C(F)(F)F)n3)CCC2N1,318.106,[M+H]+,60.0,val,O=C1CCC2CN(C(=O)c3coc(C(F)(F)F)n3)CCC2N1 +451429,O=C1CCC2CN(C(=O)c3coc(C(F)(F)F)n3)CCC2N1,318.106,[M+H]+,20.0,val,O=C1CCC2CN(C(=O)c3coc(C(F)(F)F)n3)CCC2N1 +451430,O=C1CCC2CN(C(=O)c3coc(C(F)(F)F)n3)CCC2N1,318.106,[M+H]+,45.0,val,O=C1CCC2CN(C(=O)c3coc(C(F)(F)F)n3)CCC2N1 +451431,Cc1cc(S(=O)(=O)N2CCC(C(=O)O)(C(F)(F)F)C2)ccc1,336.05229,[M-H]-,20.0,val,Cc1cccc(S(=O)(=O)N2CCC(C(=O)O)(C(F)(F)F)C2)c1 +451432,Cc1cc(S(=O)(=O)N2CCC(C(=O)O)(C(F)(F)F)C2)ccc1,336.05229,[M-H]-,20.0,val,Cc1cccc(S(=O)(=O)N2CCC(C(=O)O)(C(F)(F)F)C2)c1 +451433,Cc1cc(S(=O)(=O)N2CCC(C(=O)O)(C(F)(F)F)C2)ccc1,336.05229,[M-H]-,60.0,val,Cc1cccc(S(=O)(=O)N2CCC(C(=O)O)(C(F)(F)F)C2)c1 +451434,Cc1cc(S(=O)(=O)N2CCC(C(=O)O)(C(F)(F)F)C2)ccc1,336.05229,[M-H]-,15.0,val,Cc1cccc(S(=O)(=O)N2CCC(C(=O)O)(C(F)(F)F)C2)c1 +451435,Cc1cc(S(=O)(=O)N2CCC(C(=O)O)(C(F)(F)F)C2)ccc1,336.05229,[M-H]-,20.0,val,Cc1cccc(S(=O)(=O)N2CCC(C(=O)O)(C(F)(F)F)C2)c1 +451436,O=C(O)CC1CCCN1S(=O)(=O)c1cccc(C(F)(F)F)c1,336.05229,[M-H]-,20.0,val,O=C(O)CC1CCCN1S(=O)(=O)c1cccc(C(F)(F)F)c1 +451437,O=C(O)CC1CCCN1S(=O)(=O)c1cccc(C(F)(F)F)c1,336.05229,[M-H]-,20.0,val,O=C(O)CC1CCCN1S(=O)(=O)c1cccc(C(F)(F)F)c1 +451438,O=C(O)CC1CCCN1S(=O)(=O)c1cccc(C(F)(F)F)c1,336.05229,[M-H]-,60.0,val,O=C(O)CC1CCCN1S(=O)(=O)c1cccc(C(F)(F)F)c1 +451439,O=C(O)CC1CCCN1S(=O)(=O)c1cccc(C(F)(F)F)c1,336.05229,[M-H]-,15.0,val,O=C(O)CC1CCCN1S(=O)(=O)c1cccc(C(F)(F)F)c1 +451440,O=C(O)CC1CCCN1S(=O)(=O)c1cccc(C(F)(F)F)c1,336.05229,[M-H]-,20.0,val,O=C(O)CC1CCCN1S(=O)(=O)c1cccc(C(F)(F)F)c1 +451441,O=C(O)CC1CCCN1S(=O)(=O)c1cccc(C(F)(F)F)c1,336.05229,[M-H]-,60.0,val,O=C(O)CC1CCCN1S(=O)(=O)c1cccc(C(F)(F)F)c1 +451442,O=C(O)CC1CCCN1S(=O)(=O)c1cccc(C(F)(F)F)c1,336.05229,[M-H]-,15.0,val,O=C(O)CC1CCCN1S(=O)(=O)c1cccc(C(F)(F)F)c1 +451443,O=C(O)CC1CCCN1S(=O)(=O)c1cccc(C(F)(F)F)c1,336.05229,[M-H]-,20.0,val,O=C(O)CC1CCCN1S(=O)(=O)c1cccc(C(F)(F)F)c1 +451444,O=C(O)CC1CCCN1S(=O)(=O)c1cccc(C(F)(F)F)c1,338.06684,[M+H]+,20.0,val,O=C(O)CC1CCCN1S(=O)(=O)c1cccc(C(F)(F)F)c1 +451445,O=C(O)CC1CCCN1S(=O)(=O)c1cccc(C(F)(F)F)c1,338.06684,[M+H]+,20.0,val,O=C(O)CC1CCCN1S(=O)(=O)c1cccc(C(F)(F)F)c1 +451446,O=C(O)CC1CCCN1S(=O)(=O)c1cccc(C(F)(F)F)c1,338.06684,[M+H]+,60.0,val,O=C(O)CC1CCCN1S(=O)(=O)c1cccc(C(F)(F)F)c1 +451447,O=C(O)CC1CCCN1S(=O)(=O)c1cccc(C(F)(F)F)c1,338.06684,[M+H]+,15.0,val,O=C(O)CC1CCCN1S(=O)(=O)c1cccc(C(F)(F)F)c1 +451448,O=C(O)CC1CCCN1S(=O)(=O)c1cccc(C(F)(F)F)c1,338.06684,[M+H]+,20.0,val,O=C(O)CC1CCCN1S(=O)(=O)c1cccc(C(F)(F)F)c1 +451449,O=C(O)C1CCCN1Cc1nc2c(cccc2F)[nH]1,262.09973,[M-H]-,20.0,val,O=C(O)C1CCCN1Cc1nc2c(F)cccc2[nH]1 +451450,O=C(O)C1CCCN1Cc1nc2c(cccc2F)[nH]1,262.09973,[M-H]-,20.0,val,O=C(O)C1CCCN1Cc1nc2c(F)cccc2[nH]1 +451451,O=C(O)C1CCCN1Cc1nc2c(cccc2F)[nH]1,262.09973,[M-H]-,60.0,val,O=C(O)C1CCCN1Cc1nc2c(F)cccc2[nH]1 +451452,O=C(O)C1CCCN1Cc1nc2c(cccc2F)[nH]1,262.09973,[M-H]-,30.0,val,O=C(O)C1CCCN1Cc1nc2c(F)cccc2[nH]1 +451453,O=C(O)C1CCCN1Cc1nc2c(cccc2F)[nH]1,262.09973,[M-H]-,20.0,val,O=C(O)C1CCCN1Cc1nc2c(F)cccc2[nH]1 +451454,O=C(O)C1CCCN1Cc1nc2c(cccc2F)[nH]1,262.09973,[M-H]-,60.0,val,O=C(O)C1CCCN1Cc1nc2c(F)cccc2[nH]1 +451455,O=C(O)C1CCCN1Cc1nc2c(cccc2F)[nH]1,262.09973,[M-H]-,30.0,val,O=C(O)C1CCCN1Cc1nc2c(F)cccc2[nH]1 +451456,O=C(O)C1CCCN1Cc1nc2c(cccc2F)[nH]1,262.09973,[M-H]-,20.0,val,O=C(O)C1CCCN1Cc1nc2c(F)cccc2[nH]1 +451457,O=C(O)C1CCCN1Cc1nc2c(cccc2F)[nH]1,264.11428,[M+H]+,20.0,val,O=C(O)C1CCCN1Cc1nc2c(F)cccc2[nH]1 +451458,O=C(O)C1CCCN1Cc1nc2c(cccc2F)[nH]1,264.11428,[M+H]+,20.0,val,O=C(O)C1CCCN1Cc1nc2c(F)cccc2[nH]1 +451459,O=C(O)C1CCCN1Cc1nc2c(cccc2F)[nH]1,264.11428,[M+H]+,60.0,val,O=C(O)C1CCCN1Cc1nc2c(F)cccc2[nH]1 +451460,O=C(O)C1CCCN1Cc1nc2c(cccc2F)[nH]1,264.11428,[M+H]+,30.0,val,O=C(O)C1CCCN1Cc1nc2c(F)cccc2[nH]1 +451461,O=C(O)C1CCCN1Cc1nc2c(cccc2F)[nH]1,264.11428,[M+H]+,20.0,val,O=C(O)C1CCCN1Cc1nc2c(F)cccc2[nH]1 +451462,O=C(O)C1CCCN1Cc1nc2c(cccc2F)[nH]1,264.11428,[M+H]+,60.0,val,O=C(O)C1CCCN1Cc1nc2c(F)cccc2[nH]1 +451463,O=C(O)C1CCCN1Cc1nc2c(cccc2F)[nH]1,264.11428,[M+H]+,30.0,val,O=C(O)C1CCCN1Cc1nc2c(F)cccc2[nH]1 +451464,O=C(O)C1CCCN1Cc1nc2c(cccc2F)[nH]1,264.11428,[M+H]+,20.0,val,O=C(O)C1CCCN1Cc1nc2c(F)cccc2[nH]1 +451465,COc1ncc(NS(=O)(=O)Cc2ccccc2F)c(OC)n1,326.06163,[M-H]-,20.0,val,COc1ncc(NS(=O)(=O)Cc2ccccc2F)c(OC)n1 +451466,COc1ncc(NS(=O)(=O)Cc2ccccc2F)c(OC)n1,326.06163,[M-H]-,20.0,val,COc1ncc(NS(=O)(=O)Cc2ccccc2F)c(OC)n1 +451467,COc1ncc(NS(=O)(=O)Cc2ccccc2F)c(OC)n1,326.06163,[M-H]-,60.0,val,COc1ncc(NS(=O)(=O)Cc2ccccc2F)c(OC)n1 +451468,COc1ncc(NS(=O)(=O)Cc2ccccc2F)c(OC)n1,326.06163,[M-H]-,30.0,val,COc1ncc(NS(=O)(=O)Cc2ccccc2F)c(OC)n1 +451469,COc1ncc(NS(=O)(=O)Cc2ccccc2F)c(OC)n1,326.06163,[M-H]-,20.0,val,COc1ncc(NS(=O)(=O)Cc2ccccc2F)c(OC)n1 +451470,COc1ncc(NS(=O)(=O)Cc2ccccc2F)c(OC)n1,326.06163,[M-H]-,20.0,val,COc1ncc(NS(=O)(=O)Cc2ccccc2F)c(OC)n1 +451471,COc1ncc(NS(=O)(=O)Cc2ccccc2F)c(OC)n1,326.06163,[M-H]-,30.0,val,COc1ncc(NS(=O)(=O)Cc2ccccc2F)c(OC)n1 +451472,COc1ncc(NS(=O)(=O)Cc2ccccc2F)c(OC)n1,326.06163,[M-H]-,60.0,val,COc1ncc(NS(=O)(=O)Cc2ccccc2F)c(OC)n1 +451473,COc1ccc(F)cc1S(=O)(=O)NCCn1ncccc1=O,326.06163,[M-H]-,20.0,val,COc1ccc(F)cc1S(=O)(=O)NCCn1ncccc1=O +451474,COc1ccc(F)cc1S(=O)(=O)NCCn1ncccc1=O,326.06163,[M-H]-,20.0,val,COc1ccc(F)cc1S(=O)(=O)NCCn1ncccc1=O +451475,COc1ccc(F)cc1S(=O)(=O)NCCn1ncccc1=O,326.06163,[M-H]-,60.0,val,COc1ccc(F)cc1S(=O)(=O)NCCn1ncccc1=O +451476,COc1ccc(F)cc1S(=O)(=O)NCCn1ncccc1=O,326.06163,[M-H]-,30.0,val,COc1ccc(F)cc1S(=O)(=O)NCCn1ncccc1=O +451477,COc1ccc(F)cc1S(=O)(=O)NCCn1ncccc1=O,326.06163,[M-H]-,20.0,val,COc1ccc(F)cc1S(=O)(=O)NCCn1ncccc1=O +451478,COc1ccc(F)cc1S(=O)(=O)NCCn1ncccc1=O,328.07618,[M+H]+,20.0,val,COc1ccc(F)cc1S(=O)(=O)NCCn1ncccc1=O +451479,COc1ccc(F)cc1S(=O)(=O)NCCn1ncccc1=O,328.07618,[M+H]+,20.0,val,COc1ccc(F)cc1S(=O)(=O)NCCn1ncccc1=O +451480,COc1ccc(F)cc1S(=O)(=O)NCCn1ncccc1=O,328.07618,[M+H]+,60.0,val,COc1ccc(F)cc1S(=O)(=O)NCCn1ncccc1=O +451481,COc1ccc(F)cc1S(=O)(=O)NCCn1ncccc1=O,328.07618,[M+H]+,30.0,val,COc1ccc(F)cc1S(=O)(=O)NCCn1ncccc1=O +451482,COc1ccc(F)cc1S(=O)(=O)NCCn1ncccc1=O,328.07618,[M+H]+,20.0,val,COc1ccc(F)cc1S(=O)(=O)NCCn1ncccc1=O +451483,COc1ncc(NS(=O)(=O)Cc2ccccc2F)c(OC)n1,328.07618,[M+H]+,20.0,val,COc1ncc(NS(=O)(=O)Cc2ccccc2F)c(OC)n1 +451484,COc1ncc(NS(=O)(=O)Cc2ccccc2F)c(OC)n1,328.07618,[M+H]+,20.0,val,COc1ncc(NS(=O)(=O)Cc2ccccc2F)c(OC)n1 +451485,COc1ncc(NS(=O)(=O)Cc2ccccc2F)c(OC)n1,328.07618,[M+H]+,60.0,val,COc1ncc(NS(=O)(=O)Cc2ccccc2F)c(OC)n1 +451486,COc1ncc(NS(=O)(=O)Cc2ccccc2F)c(OC)n1,328.07618,[M+H]+,30.0,val,COc1ncc(NS(=O)(=O)Cc2ccccc2F)c(OC)n1 +451487,COc1ncc(NS(=O)(=O)Cc2ccccc2F)c(OC)n1,328.07618,[M+H]+,20.0,val,COc1ncc(NS(=O)(=O)Cc2ccccc2F)c(OC)n1 +451488,COc1ncc(NS(=O)(=O)Cc2ccccc2F)c(OC)n1,328.07618,[M+H]+,30.0,val,COc1ncc(NS(=O)(=O)Cc2ccccc2F)c(OC)n1 +451489,COc1ncc(NS(=O)(=O)Cc2ccccc2F)c(OC)n1,328.07618,[M+H]+,60.0,val,COc1ncc(NS(=O)(=O)Cc2ccccc2F)c(OC)n1 +451490,COc1ncc(NS(=O)(=O)Cc2ccccc2F)c(OC)n1,328.07618,[M+H]+,20.0,val,COc1ncc(NS(=O)(=O)Cc2ccccc2F)c(OC)n1 +451491,CSc1nc(=O)c(Cc2ccccc2)c(C)[nH]1,245.07541,[M-H]-,20.0,val,CSc1nc(=O)c(Cc2ccccc2)c(C)[nH]1 +451492,CSc1nc(=O)c(Cc2ccccc2)c(C)[nH]1,245.07541,[M-H]-,60.0,val,CSc1nc(=O)c(Cc2ccccc2)c(C)[nH]1 +451493,CSc1nc(=O)c(Cc2ccccc2)c(C)[nH]1,245.07541,[M-H]-,20.0,val,CSc1nc(=O)c(Cc2ccccc2)c(C)[nH]1 +451494,CSc1nc(=O)c(Cc2ccccc2)c(C)[nH]1,245.07541,[M-H]-,45.0,val,CSc1nc(=O)c(Cc2ccccc2)c(C)[nH]1 +451495,CSc1nc(=O)c(Cc2ccccc2)c(C)[nH]1,245.07541,[M-H]-,60.0,val,CSc1nc(=O)c(Cc2ccccc2)c(C)[nH]1 +451496,CSc1nc(=O)c(Cc2ccccc2)c(C)[nH]1,245.07541,[M-H]-,20.0,val,CSc1nc(=O)c(Cc2ccccc2)c(C)[nH]1 +451497,CSc1nc(=O)c(Cc2ccccc2)c(C)[nH]1,245.07541,[M-H]-,45.0,val,CSc1nc(=O)c(Cc2ccccc2)c(C)[nH]1 +451498,CSc1nc(=O)c(Cc2ccccc2)c(C)[nH]1,247.08996,[M+H]+,20.0,val,CSc1nc(=O)c(Cc2ccccc2)c(C)[nH]1 +451499,CSc1nc(=O)c(Cc2ccccc2)c(C)[nH]1,247.08996,[M+H]+,20.0,val,CSc1nc(=O)c(Cc2ccccc2)c(C)[nH]1 +451500,CSc1nc(=O)c(Cc2ccccc2)c(C)[nH]1,247.08996,[M+H]+,30.0,val,CSc1nc(=O)c(Cc2ccccc2)c(C)[nH]1 +451501,CSc1nc(=O)c(Cc2ccccc2)c(C)[nH]1,247.08996,[M+H]+,60.0,val,CSc1nc(=O)c(Cc2ccccc2)c(C)[nH]1 +451502,CSc1nc(=O)c(Cc2ccccc2)c(C)[nH]1,247.08996,[M+H]+,20.0,val,CSc1nc(=O)c(Cc2ccccc2)c(C)[nH]1 +451503,CSc1nc(=O)c(Cc2ccccc2)c(C)[nH]1,247.08996,[M+H]+,45.0,val,CSc1nc(=O)c(Cc2ccccc2)c(C)[nH]1 +451504,CSc1nc(=O)c(Cc2ccccc2)c(C)[nH]1,247.08996,[M+H]+,60.0,val,CSc1nc(=O)c(Cc2ccccc2)c(C)[nH]1 +451505,CSc1nc(=O)c(Cc2ccccc2)c(C)[nH]1,247.08996,[M+H]+,20.0,val,CSc1nc(=O)c(Cc2ccccc2)c(C)[nH]1 +451506,CSc1nc(=O)c(Cc2ccccc2)c(C)[nH]1,269.0719,[M+Na]+,20.0,val,CSc1nc(=O)c(Cc2ccccc2)c(C)[nH]1 +451507,CSc1nc(=O)c(Cc2ccccc2)c(C)[nH]1,269.0719,[M+Na]+,20.0,val,CSc1nc(=O)c(Cc2ccccc2)c(C)[nH]1 +451508,CSc1nc(=O)c(Cc2ccccc2)c(C)[nH]1,269.0719,[M+Na]+,60.0,val,CSc1nc(=O)c(Cc2ccccc2)c(C)[nH]1 +451509,CSc1nc(=O)c(Cc2ccccc2)c(C)[nH]1,269.0719,[M+Na]+,30.0,val,CSc1nc(=O)c(Cc2ccccc2)c(C)[nH]1 +451510,CSc1nc(=O)c(Cc2ccccc2)c(C)[nH]1,269.0719,[M+Na]+,20.0,val,CSc1nc(=O)c(Cc2ccccc2)c(C)[nH]1 +451511,NC(=O)NC(=O)CSc1ncnc2sc3c(c12)CCCC3,323.06309,[M+H]+,20.0,val,NC(=O)NC(=O)CSc1ncnc2sc3c(c12)CCCC3 +451512,NC(=O)NC(=O)CSc1ncnc2sc3c(c12)CCCC3,323.06309,[M+H]+,20.0,val,NC(=O)NC(=O)CSc1ncnc2sc3c(c12)CCCC3 +451513,NC(=O)NC(=O)CSc1ncnc2sc3c(c12)CCCC3,323.06309,[M+H]+,60.0,val,NC(=O)NC(=O)CSc1ncnc2sc3c(c12)CCCC3 +451514,NC(=O)NC(=O)CSc1ncnc2sc3c(c12)CCCC3,323.06309,[M+H]+,15.0,val,NC(=O)NC(=O)CSc1ncnc2sc3c(c12)CCCC3 +451515,NC(=O)NC(=O)CSc1ncnc2sc3c(c12)CCCC3,323.06309,[M+H]+,20.0,val,NC(=O)NC(=O)CSc1ncnc2sc3c(c12)CCCC3 +451516,CNC(=O)NC(=O)CSc1nnc(Cc2ccccc2)o1,305.07139,[M-H]-,20.0,val,CNC(=O)NC(=O)CSc1nnc(Cc2ccccc2)o1 +451517,CNC(=O)NC(=O)CSc1nnc(Cc2ccccc2)o1,305.07139,[M-H]-,20.0,val,CNC(=O)NC(=O)CSc1nnc(Cc2ccccc2)o1 +451518,CNC(=O)NC(=O)CSc1nnc(Cc2ccccc2)o1,305.07139,[M-H]-,60.0,val,CNC(=O)NC(=O)CSc1nnc(Cc2ccccc2)o1 +451519,CNC(=O)NC(=O)CSc1nnc(Cc2ccccc2)o1,305.07139,[M-H]-,15.0,val,CNC(=O)NC(=O)CSc1nnc(Cc2ccccc2)o1 +451520,CNC(=O)NC(=O)CSc1nnc(Cc2ccccc2)o1,305.07139,[M-H]-,20.0,val,CNC(=O)NC(=O)CSc1nnc(Cc2ccccc2)o1 +451521,O=C(NCCNS(=O)(=O)c1ccccc1)c1cnccn1,305.07139,[M-H]-,20.0,val,O=C(NCCNS(=O)(=O)c1ccccc1)c1cnccn1 +451522,O=C(NCCNS(=O)(=O)c1ccccc1)c1cnccn1,305.07139,[M-H]-,20.0,val,O=C(NCCNS(=O)(=O)c1ccccc1)c1cnccn1 +451523,O=C(NCCNS(=O)(=O)c1ccccc1)c1cnccn1,305.07139,[M-H]-,60.0,val,O=C(NCCNS(=O)(=O)c1ccccc1)c1cnccn1 +451524,O=C(NCCNS(=O)(=O)c1ccccc1)c1cnccn1,305.07139,[M-H]-,30.0,val,O=C(NCCNS(=O)(=O)c1ccccc1)c1cnccn1 +451525,O=C(NCCNS(=O)(=O)c1ccccc1)c1cnccn1,305.07139,[M-H]-,20.0,val,O=C(NCCNS(=O)(=O)c1ccccc1)c1cnccn1 +451526,O=C(NCCNS(=O)(=O)c1ccccc1)c1cnccn1,305.07139,[M-H]-,30.0,val,O=C(NCCNS(=O)(=O)c1ccccc1)c1cnccn1 +451527,O=C(NCCNS(=O)(=O)c1ccccc1)c1cnccn1,305.07139,[M-H]-,60.0,val,O=C(NCCNS(=O)(=O)c1ccccc1)c1cnccn1 +451528,O=C(NCCNS(=O)(=O)c1ccccc1)c1cnccn1,305.07139,[M-H]-,20.0,val,O=C(NCCNS(=O)(=O)c1ccccc1)c1cnccn1 +451529,O=C(NCCNS(=O)(=O)c1ccccc1)c1cnccn1,341.04806,[M+Cl]-,20.0,val,O=C(NCCNS(=O)(=O)c1ccccc1)c1cnccn1 +451530,O=C(NCCNS(=O)(=O)c1ccccc1)c1cnccn1,341.04806,[M+Cl]-,20.0,val,O=C(NCCNS(=O)(=O)c1ccccc1)c1cnccn1 +451531,O=C(NCCNS(=O)(=O)c1ccccc1)c1cnccn1,341.04806,[M+Cl]-,60.0,val,O=C(NCCNS(=O)(=O)c1ccccc1)c1cnccn1 +451532,O=C(NCCNS(=O)(=O)c1ccccc1)c1cnccn1,341.04806,[M+Cl]-,20.0,val,O=C(NCCNS(=O)(=O)c1ccccc1)c1cnccn1 +451533,O=C(NCCNS(=O)(=O)c1ccccc1)c1cnccn1,341.04806,[M+Cl]-,60.0,val,O=C(NCCNS(=O)(=O)c1ccccc1)c1cnccn1 +451534,O=C(NCCNS(=O)(=O)c1ccccc1)c1cnccn1,341.04806,[M+Cl]-,20.0,val,O=C(NCCNS(=O)(=O)c1ccccc1)c1cnccn1 +451535,COc1cccc(NC(=O)CSc2nc(=O)cc(N)[nH]2)c1,305.07139,[M-H]-,20.0,val,COc1cccc(NC(=O)CSc2nc(=O)cc(N)[nH]2)c1 +451536,COc1cccc(NC(=O)CSc2nc(=O)cc(N)[nH]2)c1,305.07139,[M-H]-,20.0,val,COc1cccc(NC(=O)CSc2nc(=O)cc(N)[nH]2)c1 +451537,COc1cccc(NC(=O)CSc2nc(=O)cc(N)[nH]2)c1,305.07139,[M-H]-,60.0,val,COc1cccc(NC(=O)CSc2nc(=O)cc(N)[nH]2)c1 +451538,COc1cccc(NC(=O)CSc2nc(=O)cc(N)[nH]2)c1,305.07139,[M-H]-,30.0,val,COc1cccc(NC(=O)CSc2nc(=O)cc(N)[nH]2)c1 +451539,COc1cccc(NC(=O)CSc2nc(=O)cc(N)[nH]2)c1,305.07139,[M-H]-,20.0,val,COc1cccc(NC(=O)CSc2nc(=O)cc(N)[nH]2)c1 +451540,COc1cccc(NC(=O)CSc2nc(=O)cc(N)[nH]2)c1,305.07139,[M-H]-,30.0,val,COc1cccc(NC(=O)CSc2nc(=O)cc(N)[nH]2)c1 +451541,COc1cccc(NC(=O)CSc2nc(=O)cc(N)[nH]2)c1,305.07139,[M-H]-,20.0,val,COc1cccc(NC(=O)CSc2nc(=O)cc(N)[nH]2)c1 +451542,COc1cccc(NC(=O)CSc2nc(=O)cc(N)[nH]2)c1,305.07139,[M-H]-,60.0,val,COc1cccc(NC(=O)CSc2nc(=O)cc(N)[nH]2)c1 +451543,COc1cccc(NC(=O)CSc2nc(=O)cc(N)[nH]2)c1,307.08594,[M+H]+,20.0,val,COc1cccc(NC(=O)CSc2nc(=O)cc(N)[nH]2)c1 +451544,COc1cccc(NC(=O)CSc2nc(=O)cc(N)[nH]2)c1,307.08594,[M+H]+,20.0,val,COc1cccc(NC(=O)CSc2nc(=O)cc(N)[nH]2)c1 +451545,COc1cccc(NC(=O)CSc2nc(=O)cc(N)[nH]2)c1,307.08594,[M+H]+,60.0,val,COc1cccc(NC(=O)CSc2nc(=O)cc(N)[nH]2)c1 +451546,COc1cccc(NC(=O)CSc2nc(=O)cc(N)[nH]2)c1,307.08594,[M+H]+,15.0,val,COc1cccc(NC(=O)CSc2nc(=O)cc(N)[nH]2)c1 +451547,COc1cccc(NC(=O)CSc2nc(=O)cc(N)[nH]2)c1,307.08594,[M+H]+,20.0,val,COc1cccc(NC(=O)CSc2nc(=O)cc(N)[nH]2)c1 +451548,CNC(=O)NC(=O)CSc1nnc(Cc2ccccc2)o1,307.08594,[M+H]+,20.0,val,CNC(=O)NC(=O)CSc1nnc(Cc2ccccc2)o1 +451549,CNC(=O)NC(=O)CSc1nnc(Cc2ccccc2)o1,307.08594,[M+H]+,20.0,val,CNC(=O)NC(=O)CSc1nnc(Cc2ccccc2)o1 +451550,CNC(=O)NC(=O)CSc1nnc(Cc2ccccc2)o1,307.08594,[M+H]+,60.0,val,CNC(=O)NC(=O)CSc1nnc(Cc2ccccc2)o1 +451551,CNC(=O)NC(=O)CSc1nnc(Cc2ccccc2)o1,307.08594,[M+H]+,15.0,val,CNC(=O)NC(=O)CSc1nnc(Cc2ccccc2)o1 +451552,CNC(=O)NC(=O)CSc1nnc(Cc2ccccc2)o1,307.08594,[M+H]+,20.0,val,CNC(=O)NC(=O)CSc1nnc(Cc2ccccc2)o1 +451553,O=S(=O)(c1ccc2c(c1)CCO2)N1CC(n2nccn2)C1,307.08594,[M+H]+,20.0,val,O=S(=O)(c1ccc2c(c1)CCO2)N1CC(n2nccn2)C1 +451554,O=S(=O)(c1ccc2c(c1)CCO2)N1CC(n2nccn2)C1,307.08594,[M+H]+,20.0,val,O=S(=O)(c1ccc2c(c1)CCO2)N1CC(n2nccn2)C1 +451555,O=S(=O)(c1ccc2c(c1)CCO2)N1CC(n2nccn2)C1,307.08594,[M+H]+,60.0,val,O=S(=O)(c1ccc2c(c1)CCO2)N1CC(n2nccn2)C1 +451556,O=S(=O)(c1ccc2c(c1)CCO2)N1CC(n2nccn2)C1,307.08594,[M+H]+,30.0,val,O=S(=O)(c1ccc2c(c1)CCO2)N1CC(n2nccn2)C1 +451557,O=S(=O)(c1ccc2c(c1)CCO2)N1CC(n2nccn2)C1,307.08594,[M+H]+,20.0,val,O=S(=O)(c1ccc2c(c1)CCO2)N1CC(n2nccn2)C1 +451558,O=C(NCCNS(=O)(=O)c1ccccc1)c1cnccn1,307.08594,[M+H]+,20.0,val,O=C(NCCNS(=O)(=O)c1ccccc1)c1cnccn1 +451559,O=C(NCCNS(=O)(=O)c1ccccc1)c1cnccn1,307.08594,[M+H]+,20.0,val,O=C(NCCNS(=O)(=O)c1ccccc1)c1cnccn1 +451560,O=C(NCCNS(=O)(=O)c1ccccc1)c1cnccn1,307.08594,[M+H]+,60.0,val,O=C(NCCNS(=O)(=O)c1ccccc1)c1cnccn1 +451561,O=C(NCCNS(=O)(=O)c1ccccc1)c1cnccn1,307.08594,[M+H]+,30.0,val,O=C(NCCNS(=O)(=O)c1ccccc1)c1cnccn1 +451562,O=C(NCCNS(=O)(=O)c1ccccc1)c1cnccn1,307.08594,[M+H]+,20.0,val,O=C(NCCNS(=O)(=O)c1ccccc1)c1cnccn1 +451563,Cc1c(C(=O)O)ccc(S(=O)(=O)Nc2cn(CC(N)=O)nc2)c1,337.06122,[M-H]-,20.0,val,Cc1cc(S(=O)(=O)Nc2cnn(CC(N)=O)c2)ccc1C(=O)O +451564,Cc1c(C(=O)O)ccc(S(=O)(=O)Nc2cn(CC(N)=O)nc2)c1,337.06122,[M-H]-,20.0,val,Cc1cc(S(=O)(=O)Nc2cnn(CC(N)=O)c2)ccc1C(=O)O +451565,Cc1c(C(=O)O)ccc(S(=O)(=O)Nc2cn(CC(N)=O)nc2)c1,337.06122,[M-H]-,60.0,val,Cc1cc(S(=O)(=O)Nc2cnn(CC(N)=O)c2)ccc1C(=O)O +451566,Cc1c(C(=O)O)ccc(S(=O)(=O)Nc2cn(CC(N)=O)nc2)c1,337.06122,[M-H]-,30.0,val,Cc1cc(S(=O)(=O)Nc2cnn(CC(N)=O)c2)ccc1C(=O)O +451567,Cc1c(C(=O)O)ccc(S(=O)(=O)Nc2cn(CC(N)=O)nc2)c1,337.06122,[M-H]-,20.0,val,Cc1cc(S(=O)(=O)Nc2cnn(CC(N)=O)c2)ccc1C(=O)O +451568,Cc1c(C(=O)O)ccc(S(=O)(=O)Nc2cn(CC(N)=O)nc2)c1,337.06122,[M-H]-,60.0,val,Cc1cc(S(=O)(=O)Nc2cnn(CC(N)=O)c2)ccc1C(=O)O +451569,Cc1c(C(=O)O)ccc(S(=O)(=O)Nc2cn(CC(N)=O)nc2)c1,337.06122,[M-H]-,30.0,val,Cc1cc(S(=O)(=O)Nc2cnn(CC(N)=O)c2)ccc1C(=O)O +451570,Cc1c(C(=O)O)ccc(S(=O)(=O)Nc2cn(CC(N)=O)nc2)c1,337.06122,[M-H]-,20.0,val,Cc1cc(S(=O)(=O)Nc2cnn(CC(N)=O)c2)ccc1C(=O)O +451571,Cc1c(C(=O)O)ccc(S(=O)(=O)Nc2cn(CC(N)=O)nc2)c1,339.07577,[M+H]+,20.0,val,Cc1cc(S(=O)(=O)Nc2cnn(CC(N)=O)c2)ccc1C(=O)O +451572,Cc1c(C(=O)O)ccc(S(=O)(=O)Nc2cn(CC(N)=O)nc2)c1,339.07577,[M+H]+,20.0,val,Cc1cc(S(=O)(=O)Nc2cnn(CC(N)=O)c2)ccc1C(=O)O +451573,Cc1c(C(=O)O)ccc(S(=O)(=O)Nc2cn(CC(N)=O)nc2)c1,339.07577,[M+H]+,60.0,val,Cc1cc(S(=O)(=O)Nc2cnn(CC(N)=O)c2)ccc1C(=O)O +451574,Cc1c(C(=O)O)ccc(S(=O)(=O)Nc2cn(CC(N)=O)nc2)c1,339.07577,[M+H]+,30.0,val,Cc1cc(S(=O)(=O)Nc2cnn(CC(N)=O)c2)ccc1C(=O)O +451575,Cc1c(C(=O)O)ccc(S(=O)(=O)Nc2cn(CC(N)=O)nc2)c1,339.07577,[M+H]+,20.0,val,Cc1cc(S(=O)(=O)Nc2cnn(CC(N)=O)c2)ccc1C(=O)O +451576,Cc1c(Br)cc(C(=O)NC(=S)N2CCCC2)cc1,325.00157,[M-H]-,20.0,val,Cc1ccc(C(=O)NC(=S)N2CCCC2)cc1Br +451577,Cc1c(Br)cc(C(=O)NC(=S)N2CCCC2)cc1,325.00157,[M-H]-,60.0,val,Cc1ccc(C(=O)NC(=S)N2CCCC2)cc1Br +451578,Cc1c(Br)cc(C(=O)NC(=S)N2CCCC2)cc1,325.00157,[M-H]-,20.0,val,Cc1ccc(C(=O)NC(=S)N2CCCC2)cc1Br +451579,Cc1c(Br)cc(C(=O)NC(=S)N2CCCC2)cc1,325.00157,[M-H]-,45.0,val,Cc1ccc(C(=O)NC(=S)N2CCCC2)cc1Br +451580,Cc1c(Br)cc(C(=O)NC(=S)N2CCCC2)cc1,327.01612,[M+H]+,20.0,val,Cc1ccc(C(=O)NC(=S)N2CCCC2)cc1Br +451581,Cc1c(Br)cc(C(=O)NC(=S)N2CCCC2)cc1,327.01612,[M+H]+,20.0,val,Cc1ccc(C(=O)NC(=S)N2CCCC2)cc1Br +451582,Cc1c(Br)cc(C(=O)NC(=S)N2CCCC2)cc1,327.01612,[M+H]+,60.0,val,Cc1ccc(C(=O)NC(=S)N2CCCC2)cc1Br +451583,Cc1c(Br)cc(C(=O)NC(=S)N2CCCC2)cc1,327.01612,[M+H]+,30.0,val,Cc1ccc(C(=O)NC(=S)N2CCCC2)cc1Br +451584,Cc1c(Br)cc(C(=O)NC(=S)N2CCCC2)cc1,327.01612,[M+H]+,20.0,val,Cc1ccc(C(=O)NC(=S)N2CCCC2)cc1Br +451585,Cc1ccc(C(=O)NC(=S)N2CCCC2)cc1Br,327.01612,[M+H]+,20.0,val,Cc1ccc(C(=O)NC(=S)N2CCCC2)cc1Br +451586,Cc1ccc(C(=O)NC(=S)N2CCCC2)cc1Br,327.01612,[M+H]+,20.0,val,Cc1ccc(C(=O)NC(=S)N2CCCC2)cc1Br +451587,Cc1ccc(C(=O)NC(=S)N2CCCC2)cc1Br,327.01612,[M+H]+,60.0,val,Cc1ccc(C(=O)NC(=S)N2CCCC2)cc1Br +451588,Cc1ccc(C(=O)NC(=S)N2CCCC2)cc1Br,327.01612,[M+H]+,30.0,val,Cc1ccc(C(=O)NC(=S)N2CCCC2)cc1Br +451589,Cc1ccc(C(=O)NC(=S)N2CCCC2)cc1Br,327.01612,[M+H]+,20.0,val,Cc1ccc(C(=O)NC(=S)N2CCCC2)cc1Br +451590,C#CCN(C)CCCOc1c(Cl)cc(Cl)cc1,272.06034,[M+H]+,20.0,val,C#CCN(C)CCCOc1ccc(Cl)cc1Cl +451591,C#CCN(C)CCCOc1c(Cl)cc(Cl)cc1,272.06034,[M+H]+,20.0,val,C#CCN(C)CCCOc1ccc(Cl)cc1Cl +451592,C#CCN(C)CCCOc1c(Cl)cc(Cl)cc1,272.06034,[M+H]+,60.0,val,C#CCN(C)CCCOc1ccc(Cl)cc1Cl +451593,C#CCN(C)CCCOc1c(Cl)cc(Cl)cc1,272.06034,[M+H]+,30.0,val,C#CCN(C)CCCOc1ccc(Cl)cc1Cl +451594,C#CCN(C)CCCOc1c(Cl)cc(Cl)cc1,272.06034,[M+H]+,20.0,val,C#CCN(C)CCCOc1ccc(Cl)cc1Cl +451595,C#CCN(C)CCCOc1c(Cl)cc(Cl)cc1,272.06034,[M+H]+,45.0,val,C#CCN(C)CCCOc1ccc(Cl)cc1Cl +451596,C#CCN(C)CCCOc1c(Cl)cc(Cl)cc1,272.06034,[M+H]+,60.0,val,C#CCN(C)CCCOc1ccc(Cl)cc1Cl +451597,C#CCN(C)CCCOc1c(Cl)cc(Cl)cc1,272.06034,[M+H]+,20.0,val,C#CCN(C)CCCOc1ccc(Cl)cc1Cl +451598,CC(C)N1C(=O)CC(NC(=O)Nc2cc(Cl)cnc2)C1=O,309.07599,[M-H]-,20.0,val,CC(C)N1C(=O)CC(NC(=O)Nc2cncc(Cl)c2)C1=O +451599,CC(C)N1C(=O)CC(NC(=O)Nc2cc(Cl)cnc2)C1=O,309.07599,[M-H]-,20.0,val,CC(C)N1C(=O)CC(NC(=O)Nc2cncc(Cl)c2)C1=O +451600,CC(C)N1C(=O)CC(NC(=O)Nc2cc(Cl)cnc2)C1=O,309.07599,[M-H]-,30.0,val,CC(C)N1C(=O)CC(NC(=O)Nc2cncc(Cl)c2)C1=O +451601,CC(C)N1C(=O)CC(NC(=O)Nc2cc(Cl)cnc2)C1=O,309.07599,[M-H]-,60.0,val,CC(C)N1C(=O)CC(NC(=O)Nc2cncc(Cl)c2)C1=O +451602,CC(C)N1C(=O)CC(NC(=O)Nc2cc(Cl)cnc2)C1=O,309.07599,[M-H]-,15.0,val,CC(C)N1C(=O)CC(NC(=O)Nc2cncc(Cl)c2)C1=O +451603,CC(C)N1C(=O)CC(NC(=O)Nc2cc(Cl)cnc2)C1=O,309.07599,[M-H]-,20.0,val,CC(C)N1C(=O)CC(NC(=O)Nc2cncc(Cl)c2)C1=O +451604,CC(C)N1C(=O)CC(NC(=O)Nc2cc(Cl)cnc2)C1=O,309.07599,[M-H]-,60.0,val,CC(C)N1C(=O)CC(NC(=O)Nc2cncc(Cl)c2)C1=O +451605,CC(C)N1C(=O)CC(NC(=O)Nc2cc(Cl)cnc2)C1=O,309.07599,[M-H]-,20.0,val,CC(C)N1C(=O)CC(NC(=O)Nc2cncc(Cl)c2)C1=O +451606,CC(C)N1C(=O)CC(NC(=O)Nc2cc(Cl)cnc2)C1=O,345.05267,[M+Cl]-,15.0,val,CC(C)N1C(=O)CC(NC(=O)Nc2cncc(Cl)c2)C1=O +451607,CC(C)N1C(=O)CC(NC(=O)Nc2cc(Cl)cnc2)C1=O,345.05267,[M+Cl]-,15.0,val,CC(C)N1C(=O)CC(NC(=O)Nc2cncc(Cl)c2)C1=O +451608,CC(C)N1C(=O)CC(NC(=O)Nc2cc(Cl)cnc2)C1=O,345.05267,[M+Cl]-,20.0,val,CC(C)N1C(=O)CC(NC(=O)Nc2cncc(Cl)c2)C1=O +451609,CC(C)N1C(=O)CC(NC(=O)Nc2cc(Cl)cnc2)C1=O,345.05267,[M+Cl]-,60.0,val,CC(C)N1C(=O)CC(NC(=O)Nc2cncc(Cl)c2)C1=O +451610,CC(C)N1C(=O)CC(NC(=O)Nc2cc(Cl)cnc2)C1=O,345.05267,[M+Cl]-,15.0,val,CC(C)N1C(=O)CC(NC(=O)Nc2cncc(Cl)c2)C1=O +451611,CC(C)N1C(=O)CC(NC(=O)Nc2cc(Cl)cnc2)C1=O,355.08147,[M+FA]-,20.0,val,CC(C)N1C(=O)CC(NC(=O)Nc2cncc(Cl)c2)C1=O +451612,CC(C)N1C(=O)CC(NC(=O)Nc2cc(Cl)cnc2)C1=O,355.08147,[M+FA]-,20.0,val,CC(C)N1C(=O)CC(NC(=O)Nc2cncc(Cl)c2)C1=O +451613,CC(C)N1C(=O)CC(NC(=O)Nc2cc(Cl)cnc2)C1=O,355.08147,[M+FA]-,60.0,val,CC(C)N1C(=O)CC(NC(=O)Nc2cncc(Cl)c2)C1=O +451614,CC(C)N1C(=O)CC(NC(=O)Nc2cc(Cl)cnc2)C1=O,355.08147,[M+FA]-,15.0,val,CC(C)N1C(=O)CC(NC(=O)Nc2cncc(Cl)c2)C1=O +451615,CC(C)N1C(=O)CC(NC(=O)Nc2cc(Cl)cnc2)C1=O,355.08147,[M+FA]-,20.0,val,CC(C)N1C(=O)CC(NC(=O)Nc2cncc(Cl)c2)C1=O +451616,CC(C)N1C(=O)CC(NC(=O)Nc2cc(Cl)cnc2)C1=O,311.09054,[M+H]+,20.0,val,CC(C)N1C(=O)CC(NC(=O)Nc2cncc(Cl)c2)C1=O +451617,CC(C)N1C(=O)CC(NC(=O)Nc2cc(Cl)cnc2)C1=O,311.09054,[M+H]+,20.0,val,CC(C)N1C(=O)CC(NC(=O)Nc2cncc(Cl)c2)C1=O +451618,CC(C)N1C(=O)CC(NC(=O)Nc2cc(Cl)cnc2)C1=O,311.09054,[M+H]+,60.0,val,CC(C)N1C(=O)CC(NC(=O)Nc2cncc(Cl)c2)C1=O +451619,CC(C)N1C(=O)CC(NC(=O)Nc2cc(Cl)cnc2)C1=O,311.09054,[M+H]+,30.0,val,CC(C)N1C(=O)CC(NC(=O)Nc2cncc(Cl)c2)C1=O +451620,CC(C)N1C(=O)CC(NC(=O)Nc2cc(Cl)cnc2)C1=O,311.09054,[M+H]+,20.0,val,CC(C)N1C(=O)CC(NC(=O)Nc2cncc(Cl)c2)C1=O +451621,COCCc1nc(CNc2c(C(N)=O)cc(Cl)cc2)no1,311.09054,[M+H]+,20.0,val,COCCc1nc(CNc2ccc(Cl)cc2C(N)=O)no1 +451622,COCCc1nc(CNc2c(C(N)=O)cc(Cl)cc2)no1,311.09054,[M+H]+,20.0,val,COCCc1nc(CNc2ccc(Cl)cc2C(N)=O)no1 +451623,COCCc1nc(CNc2c(C(N)=O)cc(Cl)cc2)no1,311.09054,[M+H]+,60.0,val,COCCc1nc(CNc2ccc(Cl)cc2C(N)=O)no1 +451624,COCCc1nc(CNc2c(C(N)=O)cc(Cl)cc2)no1,311.09054,[M+H]+,15.0,val,COCCc1nc(CNc2ccc(Cl)cc2C(N)=O)no1 +451625,COCCc1nc(CNc2c(C(N)=O)cc(Cl)cc2)no1,311.09054,[M+H]+,20.0,val,COCCc1nc(CNc2ccc(Cl)cc2C(N)=O)no1 +451626,COCCOc1ncc(CNc2c(Cl)c(=O)[nH]nc2)cc1,311.09054,[M+H]+,20.0,val,COCCOc1ccc(CNc2cn[nH]c(=O)c2Cl)cn1 +451627,COCCOc1ncc(CNc2c(Cl)c(=O)[nH]nc2)cc1,311.09054,[M+H]+,20.0,val,COCCOc1ccc(CNc2cn[nH]c(=O)c2Cl)cn1 +451628,COCCOc1ncc(CNc2c(Cl)c(=O)[nH]nc2)cc1,311.09054,[M+H]+,60.0,val,COCCOc1ccc(CNc2cn[nH]c(=O)c2Cl)cn1 +451629,COCCOc1ncc(CNc2c(Cl)c(=O)[nH]nc2)cc1,311.09054,[M+H]+,30.0,val,COCCOc1ccc(CNc2cn[nH]c(=O)c2Cl)cn1 +451630,COCCOc1ncc(CNc2c(Cl)c(=O)[nH]nc2)cc1,311.09054,[M+H]+,20.0,val,COCCOc1ccc(CNc2cn[nH]c(=O)c2Cl)cn1 +451631,COc1ccnc(N2CCN(c3ncc(Cl)cn3)CC2)n1,307.10686,[M+H]+,20.0,val,COc1ccnc(N2CCN(c3ncc(Cl)cn3)CC2)n1 +451632,COc1ccnc(N2CCN(c3ncc(Cl)cn3)CC2)n1,307.10686,[M+H]+,20.0,val,COc1ccnc(N2CCN(c3ncc(Cl)cn3)CC2)n1 +451633,COc1ccnc(N2CCN(c3ncc(Cl)cn3)CC2)n1,307.10686,[M+H]+,45.0,val,COc1ccnc(N2CCN(c3ncc(Cl)cn3)CC2)n1 +451634,COc1ccnc(N2CCN(c3ncc(Cl)cn3)CC2)n1,307.10686,[M+H]+,60.0,val,COc1ccnc(N2CCN(c3ncc(Cl)cn3)CC2)n1 +451635,COc1ccnc(N2CCN(c3ncc(Cl)cn3)CC2)n1,307.10686,[M+H]+,20.0,val,COc1ccnc(N2CCN(c3ncc(Cl)cn3)CC2)n1 +451636,COC1CCN(C(=O)c2cc(C(F)(F)F)c[nH]c2=O)CC1,303.0962,[M-H]-,20.0,val,COC1CCN(C(=O)c2cc(C(F)(F)F)c[nH]c2=O)CC1 +451637,COC1CCN(C(=O)c2cc(C(F)(F)F)c[nH]c2=O)CC1,303.0962,[M-H]-,20.0,val,COC1CCN(C(=O)c2cc(C(F)(F)F)c[nH]c2=O)CC1 +451638,COC1CCN(C(=O)c2cc(C(F)(F)F)c[nH]c2=O)CC1,303.0962,[M-H]-,60.0,val,COC1CCN(C(=O)c2cc(C(F)(F)F)c[nH]c2=O)CC1 +451639,COC1CCN(C(=O)c2cc(C(F)(F)F)c[nH]c2=O)CC1,303.0962,[M-H]-,20.0,val,COC1CCN(C(=O)c2cc(C(F)(F)F)c[nH]c2=O)CC1 +451640,COC1CCN(C(=O)c2cc(C(F)(F)F)c[nH]c2=O)CC1,303.0962,[M-H]-,60.0,val,COC1CCN(C(=O)c2cc(C(F)(F)F)c[nH]c2=O)CC1 +451641,COC1CCN(C(=O)c2cc(C(F)(F)F)c[nH]c2=O)CC1,303.0962,[M-H]-,20.0,val,COC1CCN(C(=O)c2cc(C(F)(F)F)c[nH]c2=O)CC1 +451642,O=C(Cn1cccc(C(F)(F)F)c1=O)NCC1CCCO1,305.11075,[M+H]+,20.0,val,O=C(Cn1cccc(C(F)(F)F)c1=O)NCC1CCCO1 +451643,O=C(Cn1cccc(C(F)(F)F)c1=O)NCC1CCCO1,305.11075,[M+H]+,20.0,val,O=C(Cn1cccc(C(F)(F)F)c1=O)NCC1CCCO1 +451644,O=C(Cn1cccc(C(F)(F)F)c1=O)NCC1CCCO1,305.11075,[M+H]+,60.0,val,O=C(Cn1cccc(C(F)(F)F)c1=O)NCC1CCCO1 +451645,O=C(Cn1cccc(C(F)(F)F)c1=O)NCC1CCCO1,305.11075,[M+H]+,15.0,val,O=C(Cn1cccc(C(F)(F)F)c1=O)NCC1CCCO1 +451646,O=C(Cn1cccc(C(F)(F)F)c1=O)NCC1CCCO1,305.11075,[M+H]+,20.0,val,O=C(Cn1cccc(C(F)(F)F)c1=O)NCC1CCCO1 +451647,COC1CCN(C(=O)c2cc(C(F)(F)F)c[nH]c2=O)CC1,305.11075,[M+H]+,20.0,val,COC1CCN(C(=O)c2cc(C(F)(F)F)c[nH]c2=O)CC1 +451648,COC1CCN(C(=O)c2cc(C(F)(F)F)c[nH]c2=O)CC1,305.11075,[M+H]+,20.0,val,COC1CCN(C(=O)c2cc(C(F)(F)F)c[nH]c2=O)CC1 +451649,COC1CCN(C(=O)c2cc(C(F)(F)F)c[nH]c2=O)CC1,305.11075,[M+H]+,60.0,val,COC1CCN(C(=O)c2cc(C(F)(F)F)c[nH]c2=O)CC1 +451650,COC1CCN(C(=O)c2cc(C(F)(F)F)c[nH]c2=O)CC1,305.11075,[M+H]+,30.0,val,COC1CCN(C(=O)c2cc(C(F)(F)F)c[nH]c2=O)CC1 +451651,COC1CCN(C(=O)c2cc(C(F)(F)F)c[nH]c2=O)CC1,305.11075,[M+H]+,20.0,val,COC1CCN(C(=O)c2cc(C(F)(F)F)c[nH]c2=O)CC1 +451652,COC1CCN(C(=O)c2cc(C(F)(F)F)c[nH]c2=O)CC1,305.11075,[M+H]+,60.0,val,COC1CCN(C(=O)c2cc(C(F)(F)F)c[nH]c2=O)CC1 +451653,COC1CCN(C(=O)c2cc(C(F)(F)F)c[nH]c2=O)CC1,305.11075,[M+H]+,30.0,val,COC1CCN(C(=O)c2cc(C(F)(F)F)c[nH]c2=O)CC1 +451654,COC1CCN(C(=O)c2cc(C(F)(F)F)c[nH]c2=O)CC1,305.11075,[M+H]+,20.0,val,COC1CCN(C(=O)c2cc(C(F)(F)F)c[nH]c2=O)CC1 +451655,CSc1nccc(N2CCN(c3ncncc3F)CC2)n1,307.11357,[M+H]+,20.0,val,CSc1nccc(N2CCN(c3ncncc3F)CC2)n1 +451656,CSc1nccc(N2CCN(c3ncncc3F)CC2)n1,307.11357,[M+H]+,20.0,val,CSc1nccc(N2CCN(c3ncncc3F)CC2)n1 +451657,CSc1nccc(N2CCN(c3ncncc3F)CC2)n1,307.11357,[M+H]+,45.0,val,CSc1nccc(N2CCN(c3ncncc3F)CC2)n1 +451658,CSc1nccc(N2CCN(c3ncncc3F)CC2)n1,307.11357,[M+H]+,60.0,val,CSc1nccc(N2CCN(c3ncncc3F)CC2)n1 +451659,CSc1nccc(N2CCN(c3ncncc3F)CC2)n1,307.11357,[M+H]+,20.0,val,CSc1nccc(N2CCN(c3ncncc3F)CC2)n1 +451660,CSc1nccc(N2CCN(c3ncncc3F)CC2)n1,307.11357,[M+H]+,45.0,val,CSc1nccc(N2CCN(c3ncncc3F)CC2)n1 +451661,CSc1nccc(N2CCN(c3ncncc3F)CC2)n1,307.11357,[M+H]+,60.0,val,CSc1nccc(N2CCN(c3ncncc3F)CC2)n1 +451662,CSc1nccc(N2CCN(c3ncncc3F)CC2)n1,307.11357,[M+H]+,20.0,val,CSc1nccc(N2CCN(c3ncncc3F)CC2)n1 +451663,CNC(=O)CSc1nc2c(c3c(CCCC3)s2)c(=O)[nH]1,308.05329,[M-H]-,20.0,val,CNC(=O)CSc1nc2sc3c(c2c(=O)[nH]1)CCCC3 +451664,CNC(=O)CSc1nc2c(c3c(CCCC3)s2)c(=O)[nH]1,308.05329,[M-H]-,20.0,val,CNC(=O)CSc1nc2sc3c(c2c(=O)[nH]1)CCCC3 +451665,CNC(=O)CSc1nc2c(c3c(CCCC3)s2)c(=O)[nH]1,308.05329,[M-H]-,60.0,val,CNC(=O)CSc1nc2sc3c(c2c(=O)[nH]1)CCCC3 +451666,CNC(=O)CSc1nc2c(c3c(CCCC3)s2)c(=O)[nH]1,308.05329,[M-H]-,30.0,val,CNC(=O)CSc1nc2sc3c(c2c(=O)[nH]1)CCCC3 +451667,CNC(=O)CSc1nc2c(c3c(CCCC3)s2)c(=O)[nH]1,308.05329,[M-H]-,20.0,val,CNC(=O)CSc1nc2sc3c(c2c(=O)[nH]1)CCCC3 +451668,CNC(=O)CSc1nc2c(c3c(CCCC3)s2)c(=O)[nH]1,308.05329,[M-H]-,60.0,val,CNC(=O)CSc1nc2sc3c(c2c(=O)[nH]1)CCCC3 +451669,CNC(=O)CSc1nc2c(c3c(CCCC3)s2)c(=O)[nH]1,308.05329,[M-H]-,30.0,val,CNC(=O)CSc1nc2sc3c(c2c(=O)[nH]1)CCCC3 +451670,CNC(=O)CSc1nc2c(c3c(CCCC3)s2)c(=O)[nH]1,308.05329,[M-H]-,20.0,val,CNC(=O)CSc1nc2sc3c(c2c(=O)[nH]1)CCCC3 +451671,CNC(=O)CSc1nc2c(c3c(CCCC3)s2)c(=O)[nH]1,310.06784,[M+H]+,20.0,val,CNC(=O)CSc1nc2sc3c(c2c(=O)[nH]1)CCCC3 +451672,CNC(=O)CSc1nc2c(c3c(CCCC3)s2)c(=O)[nH]1,310.06784,[M+H]+,20.0,val,CNC(=O)CSc1nc2sc3c(c2c(=O)[nH]1)CCCC3 +451673,CNC(=O)CSc1nc2c(c3c(CCCC3)s2)c(=O)[nH]1,310.06784,[M+H]+,60.0,val,CNC(=O)CSc1nc2sc3c(c2c(=O)[nH]1)CCCC3 +451674,CNC(=O)CSc1nc2c(c3c(CCCC3)s2)c(=O)[nH]1,310.06784,[M+H]+,15.0,val,CNC(=O)CSc1nc2sc3c(c2c(=O)[nH]1)CCCC3 +451675,CNC(=O)CSc1nc2c(c3c(CCCC3)s2)c(=O)[nH]1,310.06784,[M+H]+,20.0,val,CNC(=O)CSc1nc2sc3c(c2c(=O)[nH]1)CCCC3 +451676,CCOC(=O)C(Cc1ccccc1)Sc1nnc(N)s1,310.06784,[M+H]+,20.0,val,CCOC(=O)C(Cc1ccccc1)Sc1nnc(N)s1 +451677,CCOC(=O)C(Cc1ccccc1)Sc1nnc(N)s1,310.06784,[M+H]+,20.0,val,CCOC(=O)C(Cc1ccccc1)Sc1nnc(N)s1 +451678,CCOC(=O)C(Cc1ccccc1)Sc1nnc(N)s1,310.06784,[M+H]+,60.0,val,CCOC(=O)C(Cc1ccccc1)Sc1nnc(N)s1 +451679,CCOC(=O)C(Cc1ccccc1)Sc1nnc(N)s1,310.06784,[M+H]+,30.0,val,CCOC(=O)C(Cc1ccccc1)Sc1nnc(N)s1 +451680,CCOC(=O)C(Cc1ccccc1)Sc1nnc(N)s1,310.06784,[M+H]+,20.0,val,CCOC(=O)C(Cc1ccccc1)Sc1nnc(N)s1 +451681,COCc1nnc(NC(=O)CSc2ccc(C)cc2)s1,308.05329,[M-H]-,20.0,val,COCc1nnc(NC(=O)CSc2ccc(C)cc2)s1 +451682,COCc1nnc(NC(=O)CSc2ccc(C)cc2)s1,308.05329,[M-H]-,20.0,val,COCc1nnc(NC(=O)CSc2ccc(C)cc2)s1 +451683,COCc1nnc(NC(=O)CSc2ccc(C)cc2)s1,308.05329,[M-H]-,30.0,val,COCc1nnc(NC(=O)CSc2ccc(C)cc2)s1 +451684,COCc1nnc(NC(=O)CSc2ccc(C)cc2)s1,308.05329,[M-H]-,60.0,val,COCc1nnc(NC(=O)CSc2ccc(C)cc2)s1 +451685,COCc1nnc(NC(=O)CSc2ccc(C)cc2)s1,308.05329,[M-H]-,20.0,val,COCc1nnc(NC(=O)CSc2ccc(C)cc2)s1 +451686,COCc1nnc(NC(=O)CSc2ccc(C)cc2)s1,308.05329,[M-H]-,45.0,val,COCc1nnc(NC(=O)CSc2ccc(C)cc2)s1 +451687,COCc1nnc(NC(=O)CSc2ccc(C)cc2)s1,308.05329,[M-H]-,20.0,val,COCc1nnc(NC(=O)CSc2ccc(C)cc2)s1 +451688,COCc1nnc(NC(=O)CSc2ccc(C)cc2)s1,308.05329,[M-H]-,60.0,val,COCc1nnc(NC(=O)CSc2ccc(C)cc2)s1 +451689,CCOCc1nnc(NC(=O)CSc2ccccc2)s1,308.05329,[M-H]-,20.0,val,CCOCc1nnc(NC(=O)CSc2ccccc2)s1 +451690,CCOCc1nnc(NC(=O)CSc2ccccc2)s1,308.05329,[M-H]-,20.0,val,CCOCc1nnc(NC(=O)CSc2ccccc2)s1 +451691,CCOCc1nnc(NC(=O)CSc2ccccc2)s1,308.05329,[M-H]-,60.0,val,CCOCc1nnc(NC(=O)CSc2ccccc2)s1 +451692,CCOCc1nnc(NC(=O)CSc2ccccc2)s1,308.05329,[M-H]-,30.0,val,CCOCc1nnc(NC(=O)CSc2ccccc2)s1 +451693,CCOCc1nnc(NC(=O)CSc2ccccc2)s1,308.05329,[M-H]-,20.0,val,CCOCc1nnc(NC(=O)CSc2ccccc2)s1 +451694,CCOCc1nnc(NC(=O)CSc2ccccc2)s1,308.05329,[M-H]-,30.0,val,CCOCc1nnc(NC(=O)CSc2ccccc2)s1 +451695,CCOCc1nnc(NC(=O)CSc2ccccc2)s1,308.05329,[M-H]-,20.0,val,CCOCc1nnc(NC(=O)CSc2ccccc2)s1 +451696,CCOCc1nnc(NC(=O)CSc2ccccc2)s1,308.05329,[M-H]-,60.0,val,CCOCc1nnc(NC(=O)CSc2ccccc2)s1 +451697,CSc1ncc(C)c(Nc2ccc(S(C)(=O)=O)cc2)n1,308.05329,[M-H]-,20.0,val,CSc1ncc(C)c(Nc2ccc(S(C)(=O)=O)cc2)n1 +451698,CSc1ncc(C)c(Nc2ccc(S(C)(=O)=O)cc2)n1,308.05329,[M-H]-,20.0,val,CSc1ncc(C)c(Nc2ccc(S(C)(=O)=O)cc2)n1 +451699,CSc1ncc(C)c(Nc2ccc(S(C)(=O)=O)cc2)n1,308.05329,[M-H]-,45.0,val,CSc1ncc(C)c(Nc2ccc(S(C)(=O)=O)cc2)n1 +451700,CSc1ncc(C)c(Nc2ccc(S(C)(=O)=O)cc2)n1,308.05329,[M-H]-,60.0,val,CSc1ncc(C)c(Nc2ccc(S(C)(=O)=O)cc2)n1 +451701,CSc1ncc(C)c(Nc2ccc(S(C)(=O)=O)cc2)n1,308.05329,[M-H]-,20.0,val,CSc1ncc(C)c(Nc2ccc(S(C)(=O)=O)cc2)n1 +451702,CSc1ncc(C)c(Nc2ccc(S(C)(=O)=O)cc2)n1,308.05329,[M-H]-,45.0,val,CSc1ncc(C)c(Nc2ccc(S(C)(=O)=O)cc2)n1 +451703,CSc1ncc(C)c(Nc2ccc(S(C)(=O)=O)cc2)n1,308.05329,[M-H]-,60.0,val,CSc1ncc(C)c(Nc2ccc(S(C)(=O)=O)cc2)n1 +451704,CSc1ncc(C)c(Nc2ccc(S(C)(=O)=O)cc2)n1,308.05329,[M-H]-,20.0,val,CSc1ncc(C)c(Nc2ccc(S(C)(=O)=O)cc2)n1 +451705,CSc1ncc(C)c(Nc2ccc(S(C)(=O)=O)cc2)n1,344.02997,[M+Cl]-,15.0,val,CSc1ncc(C)c(Nc2ccc(S(C)(=O)=O)cc2)n1 +451706,CSc1ncc(C)c(Nc2ccc(S(C)(=O)=O)cc2)n1,344.02997,[M+Cl]-,15.0,val,CSc1ncc(C)c(Nc2ccc(S(C)(=O)=O)cc2)n1 +451707,CSc1ncc(C)c(Nc2ccc(S(C)(=O)=O)cc2)n1,344.02997,[M+Cl]-,60.0,val,CSc1ncc(C)c(Nc2ccc(S(C)(=O)=O)cc2)n1 +451708,O=S(=O)(NC1CCN(c2nccs2)C1)c1ccccc1,308.05329,[M-H]-,20.0,val,O=S(=O)(NC1CCN(c2nccs2)C1)c1ccccc1 +451709,O=S(=O)(NC1CCN(c2nccs2)C1)c1ccccc1,308.05329,[M-H]-,20.0,val,O=S(=O)(NC1CCN(c2nccs2)C1)c1ccccc1 +451710,O=S(=O)(NC1CCN(c2nccs2)C1)c1ccccc1,308.05329,[M-H]-,45.0,val,O=S(=O)(NC1CCN(c2nccs2)C1)c1ccccc1 +451711,O=S(=O)(NC1CCN(c2nccs2)C1)c1ccccc1,308.05329,[M-H]-,60.0,val,O=S(=O)(NC1CCN(c2nccs2)C1)c1ccccc1 +451712,O=S(=O)(NC1CCN(c2nccs2)C1)c1ccccc1,308.05329,[M-H]-,20.0,val,O=S(=O)(NC1CCN(c2nccs2)C1)c1ccccc1 +451713,O=S(=O)(NC1CCN(c2nccs2)C1)c1ccccc1,308.05329,[M-H]-,45.0,val,O=S(=O)(NC1CCN(c2nccs2)C1)c1ccccc1 +451714,O=S(=O)(NC1CCN(c2nccs2)C1)c1ccccc1,308.05329,[M-H]-,60.0,val,O=S(=O)(NC1CCN(c2nccs2)C1)c1ccccc1 +451715,O=S(=O)(NC1CCN(c2nccs2)C1)c1ccccc1,308.05329,[M-H]-,20.0,val,O=S(=O)(NC1CCN(c2nccs2)C1)c1ccccc1 +451716,O=S(=O)(NC1CCN(c2nccs2)C1)c1ccccc1,344.02997,[M+Cl]-,15.0,val,O=S(=O)(NC1CCN(c2nccs2)C1)c1ccccc1 +451717,O=S(=O)(NC1CCN(c2nccs2)C1)c1ccccc1,344.02997,[M+Cl]-,15.0,val,O=S(=O)(NC1CCN(c2nccs2)C1)c1ccccc1 +451718,O=S(=O)(NC1CCN(c2nccs2)C1)c1ccccc1,344.02997,[M+Cl]-,20.0,val,O=S(=O)(NC1CCN(c2nccs2)C1)c1ccccc1 +451719,O=S(=O)(NC1CCN(c2nccs2)C1)c1ccccc1,344.02997,[M+Cl]-,60.0,val,O=S(=O)(NC1CCN(c2nccs2)C1)c1ccccc1 +451720,O=S(=O)(NC1CCN(c2nccs2)C1)c1ccccc1,344.02997,[M+Cl]-,15.0,val,O=S(=O)(NC1CCN(c2nccs2)C1)c1ccccc1 +451721,CSc1ncc(C)c(Nc2ccc(S(C)(=O)=O)cc2)n1,310.06784,[M+H]+,20.0,val,CSc1ncc(C)c(Nc2ccc(S(C)(=O)=O)cc2)n1 +451722,CSc1ncc(C)c(Nc2ccc(S(C)(=O)=O)cc2)n1,310.06784,[M+H]+,20.0,val,CSc1ncc(C)c(Nc2ccc(S(C)(=O)=O)cc2)n1 +451723,CSc1ncc(C)c(Nc2ccc(S(C)(=O)=O)cc2)n1,310.06784,[M+H]+,60.0,val,CSc1ncc(C)c(Nc2ccc(S(C)(=O)=O)cc2)n1 +451724,CSc1ncc(C)c(Nc2ccc(S(C)(=O)=O)cc2)n1,310.06784,[M+H]+,20.0,val,CSc1ncc(C)c(Nc2ccc(S(C)(=O)=O)cc2)n1 +451725,CSc1ncc(C)c(Nc2ccc(S(C)(=O)=O)cc2)n1,310.06784,[M+H]+,60.0,val,CSc1ncc(C)c(Nc2ccc(S(C)(=O)=O)cc2)n1 +451726,CSc1ncc(C)c(Nc2ccc(S(C)(=O)=O)cc2)n1,310.06784,[M+H]+,20.0,val,CSc1ncc(C)c(Nc2ccc(S(C)(=O)=O)cc2)n1 +451727,O=S(=O)(NC1CCN(c2nccs2)C1)c1ccccc1,310.06784,[M+H]+,20.0,val,O=S(=O)(NC1CCN(c2nccs2)C1)c1ccccc1 +451728,O=S(=O)(NC1CCN(c2nccs2)C1)c1ccccc1,310.06784,[M+H]+,20.0,val,O=S(=O)(NC1CCN(c2nccs2)C1)c1ccccc1 +451729,O=S(=O)(NC1CCN(c2nccs2)C1)c1ccccc1,310.06784,[M+H]+,60.0,val,O=S(=O)(NC1CCN(c2nccs2)C1)c1ccccc1 +451730,O=S(=O)(NC1CCN(c2nccs2)C1)c1ccccc1,310.06784,[M+H]+,15.0,val,O=S(=O)(NC1CCN(c2nccs2)C1)c1ccccc1 +451731,O=S(=O)(NC1CCN(c2nccs2)C1)c1ccccc1,310.06784,[M+H]+,20.0,val,O=S(=O)(NC1CCN(c2nccs2)C1)c1ccccc1 +451732,O=S(=O)(NC1CCN(c2nccs2)C1)c1ccccc1,310.06784,[M+H]+,45.0,val,O=S(=O)(NC1CCN(c2nccs2)C1)c1ccccc1 +451733,O=S(=O)(NC1CCN(c2nccs2)C1)c1ccccc1,310.06784,[M+H]+,60.0,val,O=S(=O)(NC1CCN(c2nccs2)C1)c1ccccc1 +451734,O=S(=O)(NC1CCN(c2nccs2)C1)c1ccccc1,310.06784,[M+H]+,20.0,val,O=S(=O)(NC1CCN(c2nccs2)C1)c1ccccc1 +451735,CCOCc1nnc(NC(=O)CSc2ccccc2)s1,310.06784,[M+H]+,20.0,val,CCOCc1nnc(NC(=O)CSc2ccccc2)s1 +451736,CCOCc1nnc(NC(=O)CSc2ccccc2)s1,310.06784,[M+H]+,20.0,val,CCOCc1nnc(NC(=O)CSc2ccccc2)s1 +451737,CCOCc1nnc(NC(=O)CSc2ccccc2)s1,310.06784,[M+H]+,60.0,val,CCOCc1nnc(NC(=O)CSc2ccccc2)s1 +451738,CCOCc1nnc(NC(=O)CSc2ccccc2)s1,310.06784,[M+H]+,30.0,val,CCOCc1nnc(NC(=O)CSc2ccccc2)s1 +451739,CCOCc1nnc(NC(=O)CSc2ccccc2)s1,310.06784,[M+H]+,20.0,val,CCOCc1nnc(NC(=O)CSc2ccccc2)s1 +451740,COCc1nnc(NC(=O)CSc2ccc(C)cc2)s1,310.06784,[M+H]+,20.0,val,COCc1nnc(NC(=O)CSc2ccc(C)cc2)s1 +451741,COCc1nnc(NC(=O)CSc2ccc(C)cc2)s1,310.06784,[M+H]+,20.0,val,COCc1nnc(NC(=O)CSc2ccc(C)cc2)s1 +451742,COCc1nnc(NC(=O)CSc2ccc(C)cc2)s1,310.06784,[M+H]+,60.0,val,COCc1nnc(NC(=O)CSc2ccc(C)cc2)s1 +451743,COCc1nnc(NC(=O)CSc2ccc(C)cc2)s1,310.06784,[M+H]+,30.0,val,COCc1nnc(NC(=O)CSc2ccc(C)cc2)s1 +451744,COCc1nnc(NC(=O)CSc2ccc(C)cc2)s1,310.06784,[M+H]+,20.0,val,COCc1nnc(NC(=O)CSc2ccc(C)cc2)s1 +451745,COCc1nnc(NC(=O)CSc2ccc(C)cc2)s1,310.06784,[M+H]+,30.0,val,COCc1nnc(NC(=O)CSc2ccc(C)cc2)s1 +451746,COCc1nnc(NC(=O)CSc2ccc(C)cc2)s1,310.06784,[M+H]+,20.0,val,COCc1nnc(NC(=O)CSc2ccc(C)cc2)s1 +451747,COCc1nnc(NC(=O)CSc2ccc(C)cc2)s1,310.06784,[M+H]+,60.0,val,COCc1nnc(NC(=O)CSc2ccc(C)cc2)s1 +451748,Cc1noc(CCNC(=O)c2c(-n3cnnn3)sc(C)c2C)n1,368.0702,[M+Cl]-,20.0,val,Cc1noc(CCNC(=O)c2c(-n3cnnn3)sc(C)c2C)n1 +451749,Cc1noc(CCNC(=O)c2c(-n3cnnn3)sc(C)c2C)n1,368.0702,[M+Cl]-,20.0,val,Cc1noc(CCNC(=O)c2c(-n3cnnn3)sc(C)c2C)n1 +451750,Cc1noc(CCNC(=O)c2c(-n3cnnn3)sc(C)c2C)n1,368.0702,[M+Cl]-,60.0,val,Cc1noc(CCNC(=O)c2c(-n3cnnn3)sc(C)c2C)n1 +451751,Cc1noc(CCNC(=O)c2c(-n3cnnn3)sc(C)c2C)n1,368.0702,[M+Cl]-,15.0,val,Cc1noc(CCNC(=O)c2c(-n3cnnn3)sc(C)c2C)n1 +451752,Cc1noc(CCNC(=O)c2c(-n3cnnn3)sc(C)c2C)n1,368.0702,[M+Cl]-,20.0,val,Cc1noc(CCNC(=O)c2c(-n3cnnn3)sc(C)c2C)n1 +451753,Cc1noc(CCNC(=O)c2c(-n3cnnn3)sc(C)c2C)n1,378.099,[M+FA]-,20.0,val,Cc1noc(CCNC(=O)c2c(-n3cnnn3)sc(C)c2C)n1 +451754,Cc1noc(CCNC(=O)c2c(-n3cnnn3)sc(C)c2C)n1,378.099,[M+FA]-,20.0,val,Cc1noc(CCNC(=O)c2c(-n3cnnn3)sc(C)c2C)n1 +451755,Cc1noc(CCNC(=O)c2c(-n3cnnn3)sc(C)c2C)n1,378.099,[M+FA]-,60.0,val,Cc1noc(CCNC(=O)c2c(-n3cnnn3)sc(C)c2C)n1 +451756,Cc1noc(CCNC(=O)c2c(-n3cnnn3)sc(C)c2C)n1,378.099,[M+FA]-,15.0,val,Cc1noc(CCNC(=O)c2c(-n3cnnn3)sc(C)c2C)n1 +451757,Cc1noc(CCNC(=O)c2c(-n3cnnn3)sc(C)c2C)n1,378.099,[M+FA]-,20.0,val,Cc1noc(CCNC(=O)c2c(-n3cnnn3)sc(C)c2C)n1 +451758,Cc1noc(CCNC(=O)c2c(-n3cnnn3)sc(C)c2C)n1,334.10807,[M+H]+,20.0,val,Cc1noc(CCNC(=O)c2c(-n3cnnn3)sc(C)c2C)n1 +451759,Cc1noc(CCNC(=O)c2c(-n3cnnn3)sc(C)c2C)n1,334.10807,[M+H]+,20.0,val,Cc1noc(CCNC(=O)c2c(-n3cnnn3)sc(C)c2C)n1 +451760,Cc1noc(CCNC(=O)c2c(-n3cnnn3)sc(C)c2C)n1,334.10807,[M+H]+,60.0,val,Cc1noc(CCNC(=O)c2c(-n3cnnn3)sc(C)c2C)n1 +451761,Cc1noc(CCNC(=O)c2c(-n3cnnn3)sc(C)c2C)n1,334.10807,[M+H]+,15.0,val,Cc1noc(CCNC(=O)c2c(-n3cnnn3)sc(C)c2C)n1 +451762,Cc1noc(CCNC(=O)c2c(-n3cnnn3)sc(C)c2C)n1,334.10807,[M+H]+,20.0,val,Cc1noc(CCNC(=O)c2c(-n3cnnn3)sc(C)c2C)n1 +451763,CCCN(CC(=O)O)S(=O)(=O)c1csc2ccccc12,312.03697,[M-H]-,20.0,val,CCCN(CC(=O)O)S(=O)(=O)c1csc2ccccc12 +451764,CCCN(CC(=O)O)S(=O)(=O)c1csc2ccccc12,312.03697,[M-H]-,20.0,val,CCCN(CC(=O)O)S(=O)(=O)c1csc2ccccc12 +451765,CCCN(CC(=O)O)S(=O)(=O)c1csc2ccccc12,312.03697,[M-H]-,60.0,val,CCCN(CC(=O)O)S(=O)(=O)c1csc2ccccc12 +451766,CCCN(CC(=O)O)S(=O)(=O)c1csc2ccccc12,312.03697,[M-H]-,30.0,val,CCCN(CC(=O)O)S(=O)(=O)c1csc2ccccc12 +451767,CCCN(CC(=O)O)S(=O)(=O)c1csc2ccccc12,312.03697,[M-H]-,20.0,val,CCCN(CC(=O)O)S(=O)(=O)c1csc2ccccc12 +451768,COc1ccc(S(=O)(=O)NCc2cccs2)cc1OC,312.03697,[M-H]-,20.0,val,COc1ccc(S(=O)(=O)NCc2cccs2)cc1OC +451769,COc1ccc(S(=O)(=O)NCc2cccs2)cc1OC,312.03697,[M-H]-,20.0,val,COc1ccc(S(=O)(=O)NCc2cccs2)cc1OC +451770,COc1ccc(S(=O)(=O)NCc2cccs2)cc1OC,312.03697,[M-H]-,45.0,val,COc1ccc(S(=O)(=O)NCc2cccs2)cc1OC +451771,COc1ccc(S(=O)(=O)NCc2cccs2)cc1OC,312.03697,[M-H]-,60.0,val,COc1ccc(S(=O)(=O)NCc2cccs2)cc1OC +451772,COc1ccc(S(=O)(=O)NCc2cccs2)cc1OC,312.03697,[M-H]-,20.0,val,COc1ccc(S(=O)(=O)NCc2cccs2)cc1OC +451773,Cc1c(C(=O)NC2(CO)CCOC2)cccc1Br,312.02408,[M-H]-,20.0,val,Cc1c(Br)cccc1C(=O)NC1(CO)CCOC1 +451774,Cc1c(C(=O)NC2(CO)CCOC2)cccc1Br,312.02408,[M-H]-,20.0,val,Cc1c(Br)cccc1C(=O)NC1(CO)CCOC1 +451775,Cc1c(C(=O)NC2(CO)CCOC2)cccc1Br,312.02408,[M-H]-,60.0,val,Cc1c(Br)cccc1C(=O)NC1(CO)CCOC1 +451776,Cc1c(C(=O)NC2(CO)CCOC2)cccc1Br,312.02408,[M-H]-,20.0,val,Cc1c(Br)cccc1C(=O)NC1(CO)CCOC1 +451777,Cc1c(C(=O)NC2(CO)CCOC2)cccc1Br,312.02408,[M-H]-,45.0,val,Cc1c(Br)cccc1C(=O)NC1(CO)CCOC1 +451778,O=C(NCC1(O)CCOCC1)c1cccc(Br)c1,312.02408,[M-H]-,20.0,val,O=C(NCC1(O)CCOCC1)c1cccc(Br)c1 +451779,O=C(NCC1(O)CCOCC1)c1cccc(Br)c1,312.02408,[M-H]-,20.0,val,O=C(NCC1(O)CCOCC1)c1cccc(Br)c1 +451780,O=C(NCC1(O)CCOCC1)c1cccc(Br)c1,312.02408,[M-H]-,45.0,val,O=C(NCC1(O)CCOCC1)c1cccc(Br)c1 +451781,O=C(NCC1(O)CCOCC1)c1cccc(Br)c1,312.02408,[M-H]-,60.0,val,O=C(NCC1(O)CCOCC1)c1cccc(Br)c1 +451782,O=C(NCC1(O)CCOCC1)c1cccc(Br)c1,312.02408,[M-H]-,20.0,val,O=C(NCC1(O)CCOCC1)c1cccc(Br)c1 +451783,O=C(NCC1(O)CCOCC1)c1cccc(Br)c1,312.02408,[M-H]-,45.0,val,O=C(NCC1(O)CCOCC1)c1cccc(Br)c1 +451784,O=C(NCC1(O)CCOCC1)c1cccc(Br)c1,312.02408,[M-H]-,60.0,val,O=C(NCC1(O)CCOCC1)c1cccc(Br)c1 +451785,O=C(NCC1(O)CCOCC1)c1cccc(Br)c1,312.02408,[M-H]-,20.0,val,O=C(NCC1(O)CCOCC1)c1cccc(Br)c1 +451786,O=C(NCC1(O)CCOCC1)c1cccc(Br)c1,348.00076,[M+Cl]-,20.0,val,O=C(NCC1(O)CCOCC1)c1cccc(Br)c1 +451787,O=C(NCC1(O)CCOCC1)c1cccc(Br)c1,348.00076,[M+Cl]-,15.0,val,O=C(NCC1(O)CCOCC1)c1cccc(Br)c1 +451788,O=C(NCC1(O)CCOCC1)c1cccc(Br)c1,348.00076,[M+Cl]-,20.0,val,O=C(NCC1(O)CCOCC1)c1cccc(Br)c1 +451789,O=C(NCC1(O)CCOCC1)c1cccc(Br)c1,348.00076,[M+Cl]-,15.0,val,O=C(NCC1(O)CCOCC1)c1cccc(Br)c1 +451790,O=C(NCC1(O)CCOCC1)c1cccc(Br)c1,348.00076,[M+Cl]-,20.0,val,O=C(NCC1(O)CCOCC1)c1cccc(Br)c1 +451791,O=C(NCC1(O)CCOCC1)c1cccc(Br)c1,358.02956,[M+FA]-,20.0,val,O=C(NCC1(O)CCOCC1)c1cccc(Br)c1 +451792,O=C(NCC1(O)CCOCC1)c1cccc(Br)c1,358.02956,[M+FA]-,20.0,val,O=C(NCC1(O)CCOCC1)c1cccc(Br)c1 +451793,O=C(NCC1(O)CCOCC1)c1cccc(Br)c1,358.02956,[M+FA]-,60.0,val,O=C(NCC1(O)CCOCC1)c1cccc(Br)c1 +451794,O=C(NCC1(O)CCOCC1)c1cccc(Br)c1,358.02956,[M+FA]-,15.0,val,O=C(NCC1(O)CCOCC1)c1cccc(Br)c1 +451795,O=C(NCC1(O)CCOCC1)c1cccc(Br)c1,358.02956,[M+FA]-,20.0,val,O=C(NCC1(O)CCOCC1)c1cccc(Br)c1 +451796,O=C(NCC1(O)CCOCC1)c1cccc(Br)c1,296.02807,[M+H-H2O]+,20.0,val,O=C(NCC1(O)CCOCC1)c1cccc(Br)c1 +451797,O=C(NCC1(O)CCOCC1)c1cccc(Br)c1,296.02807,[M+H-H2O]+,20.0,val,O=C(NCC1(O)CCOCC1)c1cccc(Br)c1 +451798,O=C(NCC1(O)CCOCC1)c1cccc(Br)c1,296.02807,[M+H-H2O]+,60.0,val,O=C(NCC1(O)CCOCC1)c1cccc(Br)c1 +451799,O=C(NCC1(O)CCOCC1)c1cccc(Br)c1,296.02807,[M+H-H2O]+,30.0,val,O=C(NCC1(O)CCOCC1)c1cccc(Br)c1 +451800,O=C(NCC1(O)CCOCC1)c1cccc(Br)c1,296.02807,[M+H-H2O]+,20.0,val,O=C(NCC1(O)CCOCC1)c1cccc(Br)c1 +451801,O=C(NCC1(O)CCOCC1)c1cccc(Br)c1,314.03863,[M+H]+,20.0,val,O=C(NCC1(O)CCOCC1)c1cccc(Br)c1 +451802,O=C(NCC1(O)CCOCC1)c1cccc(Br)c1,314.03863,[M+H]+,20.0,val,O=C(NCC1(O)CCOCC1)c1cccc(Br)c1 +451803,O=C(NCC1(O)CCOCC1)c1cccc(Br)c1,314.03863,[M+H]+,60.0,val,O=C(NCC1(O)CCOCC1)c1cccc(Br)c1 +451804,O=C(NCC1(O)CCOCC1)c1cccc(Br)c1,314.03863,[M+H]+,15.0,val,O=C(NCC1(O)CCOCC1)c1cccc(Br)c1 +451805,O=C(NCC1(O)CCOCC1)c1cccc(Br)c1,314.03863,[M+H]+,20.0,val,O=C(NCC1(O)CCOCC1)c1cccc(Br)c1 +451806,Cc1ccc(OCC(=O)N2CCOCC2)c(Br)c1,314.03863,[M+H]+,20.0,val,Cc1ccc(OCC(=O)N2CCOCC2)c(Br)c1 +451807,Cc1ccc(OCC(=O)N2CCOCC2)c(Br)c1,314.03863,[M+H]+,20.0,val,Cc1ccc(OCC(=O)N2CCOCC2)c(Br)c1 +451808,Cc1ccc(OCC(=O)N2CCOCC2)c(Br)c1,314.03863,[M+H]+,60.0,val,Cc1ccc(OCC(=O)N2CCOCC2)c(Br)c1 +451809,Cc1ccc(OCC(=O)N2CCOCC2)c(Br)c1,314.03863,[M+H]+,30.0,val,Cc1ccc(OCC(=O)N2CCOCC2)c(Br)c1 +451810,Cc1ccc(OCC(=O)N2CCOCC2)c(Br)c1,314.03863,[M+H]+,20.0,val,Cc1ccc(OCC(=O)N2CCOCC2)c(Br)c1 +451811,Cc1nsc(N2C3CCC2CC(n2cc(Cl)cn2)C3)n1,310.08877,[M+H]+,20.0,val,Cc1nsc(N2C3CCC2CC(n2cc(Cl)cn2)C3)n1 +451812,Cc1nsc(N2C3CCC2CC(n2cc(Cl)cn2)C3)n1,310.08877,[M+H]+,20.0,val,Cc1nsc(N2C3CCC2CC(n2cc(Cl)cn2)C3)n1 +451813,Cc1nsc(N2C3CCC2CC(n2cc(Cl)cn2)C3)n1,310.08877,[M+H]+,60.0,val,Cc1nsc(N2C3CCC2CC(n2cc(Cl)cn2)C3)n1 +451814,Cc1nsc(N2C3CCC2CC(n2cc(Cl)cn2)C3)n1,310.08877,[M+H]+,30.0,val,Cc1nsc(N2C3CCC2CC(n2cc(Cl)cn2)C3)n1 +451815,Cc1nsc(N2C3CCC2CC(n2cc(Cl)cn2)C3)n1,310.08877,[M+H]+,20.0,val,Cc1nsc(N2C3CCC2CC(n2cc(Cl)cn2)C3)n1 +451816,Cc1nsc(N2C3CCC2CC(n2cc(Cl)cn2)C3)n1,310.08877,[M+H]+,30.0,val,Cc1nsc(N2C3CCC2CC(n2cc(Cl)cn2)C3)n1 +451817,Cc1nsc(N2C3CCC2CC(n2cc(Cl)cn2)C3)n1,310.08877,[M+H]+,60.0,val,Cc1nsc(N2C3CCC2CC(n2cc(Cl)cn2)C3)n1 +451818,Cc1nsc(N2C3CCC2CC(n2cc(Cl)cn2)C3)n1,310.08877,[M+H]+,20.0,val,Cc1nsc(N2C3CCC2CC(n2cc(Cl)cn2)C3)n1 +451819,O=C(NCC1(O)CSCCSC1)c1cccc(Cl)c1,316.02382,[M-H]-,20.0,val,O=C(NCC1(O)CSCCSC1)c1cccc(Cl)c1 +451820,O=C(NCC1(O)CSCCSC1)c1cccc(Cl)c1,316.02382,[M-H]-,20.0,val,O=C(NCC1(O)CSCCSC1)c1cccc(Cl)c1 +451821,O=C(NCC1(O)CSCCSC1)c1cccc(Cl)c1,316.02382,[M-H]-,60.0,val,O=C(NCC1(O)CSCCSC1)c1cccc(Cl)c1 +451822,O=C(NCC1(O)CSCCSC1)c1cccc(Cl)c1,316.02382,[M-H]-,30.0,val,O=C(NCC1(O)CSCCSC1)c1cccc(Cl)c1 +451823,O=C(NCC1(O)CSCCSC1)c1cccc(Cl)c1,316.02382,[M-H]-,20.0,val,O=C(NCC1(O)CSCCSC1)c1cccc(Cl)c1 +451824,O=C(NCC1(O)CSCCSC1)c1cccc(Cl)c1,316.02382,[M-H]-,30.0,val,O=C(NCC1(O)CSCCSC1)c1cccc(Cl)c1 +451825,O=C(NCC1(O)CSCCSC1)c1cccc(Cl)c1,316.02382,[M-H]-,20.0,val,O=C(NCC1(O)CSCCSC1)c1cccc(Cl)c1 +451826,O=C(NCC1(O)CSCCSC1)c1cccc(Cl)c1,316.02382,[M-H]-,60.0,val,O=C(NCC1(O)CSCCSC1)c1cccc(Cl)c1 +451827,O=C(NCC1(O)CSCCSC1)c1cccc(Cl)c1,352.0005,[M+Cl]-,20.0,val,O=C(NCC1(O)CSCCSC1)c1cccc(Cl)c1 +451828,O=C(NCC1(O)CSCCSC1)c1cccc(Cl)c1,352.0005,[M+Cl]-,20.0,val,O=C(NCC1(O)CSCCSC1)c1cccc(Cl)c1 +451829,O=C(NCC1(O)CSCCSC1)c1cccc(Cl)c1,352.0005,[M+Cl]-,60.0,val,O=C(NCC1(O)CSCCSC1)c1cccc(Cl)c1 +451830,O=C(NCC1(O)CSCCSC1)c1cccc(Cl)c1,352.0005,[M+Cl]-,15.0,val,O=C(NCC1(O)CSCCSC1)c1cccc(Cl)c1 +451831,O=C(NCC1(O)CSCCSC1)c1cccc(Cl)c1,352.0005,[M+Cl]-,20.0,val,O=C(NCC1(O)CSCCSC1)c1cccc(Cl)c1 +451832,O=C(NCC1(O)CSCCSC1)c1cccc(Cl)c1,352.0005,[M+Cl]-,15.0,val,O=C(NCC1(O)CSCCSC1)c1cccc(Cl)c1 +451833,O=C(NCC1(O)CSCCSC1)c1cccc(Cl)c1,352.0005,[M+Cl]-,20.0,val,O=C(NCC1(O)CSCCSC1)c1cccc(Cl)c1 +451834,O=C(NCC1(O)CSCCSC1)c1cccc(Cl)c1,352.0005,[M+Cl]-,60.0,val,O=C(NCC1(O)CSCCSC1)c1cccc(Cl)c1 +451835,O=C(NCC1(O)CSCCSC1)c1cccc(Cl)c1,362.0293,[M+FA]-,20.0,val,O=C(NCC1(O)CSCCSC1)c1cccc(Cl)c1 +451836,O=C(NCC1(O)CSCCSC1)c1cccc(Cl)c1,362.0293,[M+FA]-,20.0,val,O=C(NCC1(O)CSCCSC1)c1cccc(Cl)c1 +451837,O=C(NCC1(O)CSCCSC1)c1cccc(Cl)c1,362.0293,[M+FA]-,60.0,val,O=C(NCC1(O)CSCCSC1)c1cccc(Cl)c1 +451838,O=C(NCC1(O)CSCCSC1)c1cccc(Cl)c1,362.0293,[M+FA]-,15.0,val,O=C(NCC1(O)CSCCSC1)c1cccc(Cl)c1 +451839,O=C(NCC1(O)CSCCSC1)c1cccc(Cl)c1,362.0293,[M+FA]-,20.0,val,O=C(NCC1(O)CSCCSC1)c1cccc(Cl)c1 +451840,O=C(NCC1(O)CSCCSC1)c1cccc(Cl)c1,300.02781,[M+H-H2O]+,20.0,val,O=C(NCC1(O)CSCCSC1)c1cccc(Cl)c1 +451841,O=C(NCC1(O)CSCCSC1)c1cccc(Cl)c1,300.02781,[M+H-H2O]+,20.0,val,O=C(NCC1(O)CSCCSC1)c1cccc(Cl)c1 +451842,O=C(NCC1(O)CSCCSC1)c1cccc(Cl)c1,300.02781,[M+H-H2O]+,60.0,val,O=C(NCC1(O)CSCCSC1)c1cccc(Cl)c1 +451843,O=C(NCC1(O)CSCCSC1)c1cccc(Cl)c1,300.02781,[M+H-H2O]+,30.0,val,O=C(NCC1(O)CSCCSC1)c1cccc(Cl)c1 +451844,O=C(NCC1(O)CSCCSC1)c1cccc(Cl)c1,300.02781,[M+H-H2O]+,20.0,val,O=C(NCC1(O)CSCCSC1)c1cccc(Cl)c1 +451845,O=C1Nc2ccccc2CC12CCNCC2,217.13354,[M+H]+,20.0,val,O=C1Nc2ccccc2CC12CCNCC2 +451846,O=C1Nc2ccccc2CC12CCNCC2,217.13354,[M+H]+,20.0,val,O=C1Nc2ccccc2CC12CCNCC2 +451847,O=C1Nc2ccccc2CC12CCNCC2,217.13354,[M+H]+,60.0,val,O=C1Nc2ccccc2CC12CCNCC2 +451848,O=C1Nc2ccccc2CC12CCNCC2,217.13354,[M+H]+,20.0,val,O=C1Nc2ccccc2CC12CCNCC2 +451849,O=C1Nc2ccccc2CC12CCNCC2,217.13354,[M+H]+,45.0,val,O=C1Nc2ccccc2CC12CCNCC2 +451850,O=C1Nc2ccccc2CC12CCNCC2,217.13354,[M+H]+,60.0,val,O=C1Nc2ccccc2CC12CCNCC2 +451851,O=C1Nc2ccccc2CC12CCNCC2,217.13354,[M+H]+,20.0,val,O=C1Nc2ccccc2CC12CCNCC2 +451852,O=C1Nc2ccccc2CC12CCNCC2,217.13354,[M+H]+,45.0,val,O=C1Nc2ccccc2CC12CCNCC2 +451853,c1ccc(C2CC2)c(OCC2=NCCN2)c1,217.13354,[M+H]+,20.0,val,c1ccc(C2CC2)c(OCC2=NCCN2)c1 +451854,c1ccc(C2CC2)c(OCC2=NCCN2)c1,217.13354,[M+H]+,20.0,val,c1ccc(C2CC2)c(OCC2=NCCN2)c1 +451855,c1ccc(C2CC2)c(OCC2=NCCN2)c1,217.13354,[M+H]+,60.0,val,c1ccc(C2CC2)c(OCC2=NCCN2)c1 +451856,c1ccc(C2CC2)c(OCC2=NCCN2)c1,217.13354,[M+H]+,30.0,val,c1ccc(C2CC2)c(OCC2=NCCN2)c1 +451857,c1ccc(C2CC2)c(OCC2=NCCN2)c1,217.13354,[M+H]+,20.0,val,c1ccc(C2CC2)c(OCC2=NCCN2)c1 +451858,c1ccc(C2CC2)c(OCC2=NCCN2)c1,217.13354,[M+H]+,60.0,val,c1ccc(C2CC2)c(OCC2=NCCN2)c1 +451859,c1ccc(C2CC2)c(OCC2=NCCN2)c1,217.13354,[M+H]+,30.0,val,c1ccc(C2CC2)c(OCC2=NCCN2)c1 +451860,c1ccc(C2CC2)c(OCC2=NCCN2)c1,217.13354,[M+H]+,20.0,val,c1ccc(C2CC2)c(OCC2=NCCN2)c1 +451861,Cc1ccc2c(c1)NC(=O)C21CCNCC1,217.13354,[M+H]+,20.0,val,Cc1ccc2c(c1)NC(=O)C21CCNCC1 +451862,Cc1ccc2c(c1)NC(=O)C21CCNCC1,217.13354,[M+H]+,20.0,val,Cc1ccc2c(c1)NC(=O)C21CCNCC1 +451863,Cc1ccc2c(c1)NC(=O)C21CCNCC1,217.13354,[M+H]+,45.0,val,Cc1ccc2c(c1)NC(=O)C21CCNCC1 +451864,Cc1ccc2c(c1)NC(=O)C21CCNCC1,217.13354,[M+H]+,60.0,val,Cc1ccc2c(c1)NC(=O)C21CCNCC1 +451865,Cc1ccc2c(c1)NC(=O)C21CCNCC1,217.13354,[M+H]+,20.0,val,Cc1ccc2c(c1)NC(=O)C21CCNCC1 +451866,Cc1ccc2c(c1)NC(=O)C21CCNCC1,217.13354,[M+H]+,20.0,val,Cc1ccc2c(c1)NC(=O)C21CCNCC1 +451867,Cc1ccc2c(c1)NC(=O)C21CCNCC1,217.13354,[M+H]+,45.0,val,Cc1ccc2c(c1)NC(=O)C21CCNCC1 +451868,Cc1ccc2c(c1)NC(=O)C21CCNCC1,217.13354,[M+H]+,60.0,val,Cc1ccc2c(c1)NC(=O)C21CCNCC1 +451869,Cc1ccc2c(c1)C1(CCNCC1)C(=O)N2,217.13354,[M+H]+,20.0,val,Cc1ccc2c(c1)C1(CCNCC1)C(=O)N2 +451870,Cc1ccc2c(c1)C1(CCNCC1)C(=O)N2,217.13354,[M+H]+,20.0,val,Cc1ccc2c(c1)C1(CCNCC1)C(=O)N2 +451871,Cc1ccc2c(c1)C1(CCNCC1)C(=O)N2,217.13354,[M+H]+,45.0,val,Cc1ccc2c(c1)C1(CCNCC1)C(=O)N2 +451872,Cc1ccc2c(c1)C1(CCNCC1)C(=O)N2,217.13354,[M+H]+,60.0,val,Cc1ccc2c(c1)C1(CCNCC1)C(=O)N2 +451873,Cc1ccc2c(c1)C1(CCNCC1)C(=O)N2,217.13354,[M+H]+,20.0,val,Cc1ccc2c(c1)C1(CCNCC1)C(=O)N2 +451874,Cc1ccc2c(c1)C1(CCNCC1)C(=O)N2,217.13354,[M+H]+,20.0,val,Cc1ccc2c(c1)C1(CCNCC1)C(=O)N2 +451875,Cc1ccc2c(c1)C1(CCNCC1)C(=O)N2,217.13354,[M+H]+,60.0,val,Cc1ccc2c(c1)C1(CCNCC1)C(=O)N2 +451876,COc1ccc2c3c([nH]c2c1)C(C)NCC3,217.13354,[M+H]+,20.0,val,COc1ccc2c3c([nH]c2c1)C(C)NCC3 +451877,COc1ccc2c3c([nH]c2c1)C(C)NCC3,217.13354,[M+H]+,20.0,val,COc1ccc2c3c([nH]c2c1)C(C)NCC3 +451878,COc1ccc2c3c([nH]c2c1)C(C)NCC3,217.13354,[M+H]+,15.0,val,COc1ccc2c3c([nH]c2c1)C(C)NCC3 +451879,COc1ccc2c3c([nH]c2c1)C(C)NCC3,217.13354,[M+H]+,20.0,val,COc1ccc2c3c([nH]c2c1)C(C)NCC3 +451880,CC(C)CCC(=O)NS(=O)(=O)c1cccc(C#N)c1,279.08089,[M-H]-,20.0,val,CC(C)CCC(=O)NS(=O)(=O)c1cccc(C#N)c1 +451881,CC(C)CCC(=O)NS(=O)(=O)c1cccc(C#N)c1,279.08089,[M-H]-,20.0,val,CC(C)CCC(=O)NS(=O)(=O)c1cccc(C#N)c1 +451882,CC(C)CCC(=O)NS(=O)(=O)c1cccc(C#N)c1,279.08089,[M-H]-,60.0,val,CC(C)CCC(=O)NS(=O)(=O)c1cccc(C#N)c1 +451883,CC(C)CCC(=O)NS(=O)(=O)c1cccc(C#N)c1,279.08089,[M-H]-,20.0,val,CC(C)CCC(=O)NS(=O)(=O)c1cccc(C#N)c1 +451884,CC(C)CCC(=O)NS(=O)(=O)c1cccc(C#N)c1,279.08089,[M-H]-,45.0,val,CC(C)CCC(=O)NS(=O)(=O)c1cccc(C#N)c1 +451885,CC(C)CCC(=O)NS(=O)(=O)c1cccc(C#N)c1,279.08089,[M-H]-,60.0,val,CC(C)CCC(=O)NS(=O)(=O)c1cccc(C#N)c1 +451886,CC(C)CCC(=O)NS(=O)(=O)c1cccc(C#N)c1,279.08089,[M-H]-,20.0,val,CC(C)CCC(=O)NS(=O)(=O)c1cccc(C#N)c1 +451887,CC(C)CCC(=O)NS(=O)(=O)c1cccc(C#N)c1,279.08089,[M-H]-,45.0,val,CC(C)CCC(=O)NS(=O)(=O)c1cccc(C#N)c1 +451888,O=C(O)c1csc(CCNC(=O)C2CC=CCC2)n1,279.08089,[M-H]-,20.0,val,O=C(O)c1csc(CCNC(=O)C2CC=CCC2)n1 +451889,O=C(O)c1csc(CCNC(=O)C2CC=CCC2)n1,279.08089,[M-H]-,20.0,val,O=C(O)c1csc(CCNC(=O)C2CC=CCC2)n1 +451890,O=C(O)c1csc(CCNC(=O)C2CC=CCC2)n1,279.08089,[M-H]-,60.0,val,O=C(O)c1csc(CCNC(=O)C2CC=CCC2)n1 +451891,O=C(O)c1csc(CCNC(=O)C2CC=CCC2)n1,279.08089,[M-H]-,15.0,val,O=C(O)c1csc(CCNC(=O)C2CC=CCC2)n1 +451892,O=C(O)c1csc(CCNC(=O)C2CC=CCC2)n1,279.08089,[M-H]-,20.0,val,O=C(O)c1csc(CCNC(=O)C2CC=CCC2)n1 +451893,O=C(O)c1csc(CCNC(=O)C2CC=CCC2)n1,279.08089,[M-H]-,60.0,val,O=C(O)c1csc(CCNC(=O)C2CC=CCC2)n1 +451894,O=C(O)c1csc(CCNC(=O)C2CC=CCC2)n1,279.08089,[M-H]-,15.0,val,O=C(O)c1csc(CCNC(=O)C2CC=CCC2)n1 +451895,O=C(O)c1csc(CCNC(=O)C2CC=CCC2)n1,279.08089,[M-H]-,20.0,val,O=C(O)c1csc(CCNC(=O)C2CC=CCC2)n1 +451896,O=C(O)c1csc(CCNC(=O)C2CC=CCC2)n1,281.09544,[M+H]+,20.0,val,O=C(O)c1csc(CCNC(=O)C2CC=CCC2)n1 +451897,O=C(O)c1csc(CCNC(=O)C2CC=CCC2)n1,281.09544,[M+H]+,20.0,val,O=C(O)c1csc(CCNC(=O)C2CC=CCC2)n1 +451898,O=C(O)c1csc(CCNC(=O)C2CC=CCC2)n1,281.09544,[M+H]+,60.0,val,O=C(O)c1csc(CCNC(=O)C2CC=CCC2)n1 +451899,O=C(O)c1csc(CCNC(=O)C2CC=CCC2)n1,281.09544,[M+H]+,15.0,val,O=C(O)c1csc(CCNC(=O)C2CC=CCC2)n1 +451900,O=C(O)c1csc(CCNC(=O)C2CC=CCC2)n1,281.09544,[M+H]+,20.0,val,O=C(O)c1csc(CCNC(=O)C2CC=CCC2)n1 +451901,O=C(O)C1CC2CCCCC2N1C(=O)c1cscn1,279.08089,[M-H]-,20.0,val,O=C(O)C1CC2CCCCC2N1C(=O)c1cscn1 +451902,O=C(O)C1CC2CCCCC2N1C(=O)c1cscn1,279.08089,[M-H]-,20.0,val,O=C(O)C1CC2CCCCC2N1C(=O)c1cscn1 +451903,O=C(O)C1CC2CCCCC2N1C(=O)c1cscn1,279.08089,[M-H]-,60.0,val,O=C(O)C1CC2CCCCC2N1C(=O)c1cscn1 +451904,O=C(O)C1CC2CCCCC2N1C(=O)c1cscn1,279.08089,[M-H]-,30.0,val,O=C(O)C1CC2CCCCC2N1C(=O)c1cscn1 +451905,O=C(O)C1CC2CCCCC2N1C(=O)c1cscn1,279.08089,[M-H]-,20.0,val,O=C(O)C1CC2CCCCC2N1C(=O)c1cscn1 +451906,O=C(O)C1CC2CCCCC2N1C(=O)c1cscn1,279.08089,[M-H]-,60.0,val,O=C(O)C1CC2CCCCC2N1C(=O)c1cscn1 +451907,O=C(O)C1CC2CCCCC2N1C(=O)c1cscn1,279.08089,[M-H]-,30.0,val,O=C(O)C1CC2CCCCC2N1C(=O)c1cscn1 +451908,O=C(O)C1CC2CCCCC2N1C(=O)c1cscn1,279.08089,[M-H]-,20.0,val,O=C(O)C1CC2CCCCC2N1C(=O)c1cscn1 +451909,O=C(O)C1CC2CCCCC2N1C(=O)c1cscn1,281.09544,[M+H]+,20.0,val,O=C(O)C1CC2CCCCC2N1C(=O)c1cscn1 +451910,O=C(O)C1CC2CCCCC2N1C(=O)c1cscn1,281.09544,[M+H]+,20.0,val,O=C(O)C1CC2CCCCC2N1C(=O)c1cscn1 +451911,O=C(O)C1CC2CCCCC2N1C(=O)c1cscn1,281.09544,[M+H]+,60.0,val,O=C(O)C1CC2CCCCC2N1C(=O)c1cscn1 +451912,O=C(O)C1CC2CCCCC2N1C(=O)c1cscn1,281.09544,[M+H]+,30.0,val,O=C(O)C1CC2CCCCC2N1C(=O)c1cscn1 +451913,O=C(O)C1CC2CCCCC2N1C(=O)c1cscn1,281.09544,[M+H]+,20.0,val,O=C(O)C1CC2CCCCC2N1C(=O)c1cscn1 +451914,O=C(O)C1CC2CCCCC2N1C(=O)c1cscn1,281.09544,[M+H]+,60.0,val,O=C(O)C1CC2CCCCC2N1C(=O)c1cscn1 +451915,O=C(O)C1CC2CCCCC2N1C(=O)c1cscn1,281.09544,[M+H]+,30.0,val,O=C(O)C1CC2CCCCC2N1C(=O)c1cscn1 +451916,O=C(O)C1CC2CCCCC2N1C(=O)c1cscn1,281.09544,[M+H]+,20.0,val,O=C(O)C1CC2CCCCC2N1C(=O)c1cscn1 +451917,O=C(O)C1CC2CCCCC2N1C(=O)c1cscn1,303.07738,[M+Na]+,45.0,val,O=C(O)C1CC2CCCCC2N1C(=O)c1cscn1 +451918,O=C(O)C1CC2CCCCC2N1C(=O)c1cscn1,303.07738,[M+Na]+,45.0,val,O=C(O)C1CC2CCCCC2N1C(=O)c1cscn1 +451919,O=C(O)C1CC2CCCCC2N1C(=O)c1cscn1,303.07738,[M+Na]+,20.0,val,O=C(O)C1CC2CCCCC2N1C(=O)c1cscn1 +451920,O=C(O)C1CC2CCCCC2N1C(=O)c1cscn1,303.07738,[M+Na]+,60.0,val,O=C(O)C1CC2CCCCC2N1C(=O)c1cscn1 +451921,O=C(O)C1CC2CCCCC2N1C(=O)c1cscn1,303.07738,[M+Na]+,45.0,val,O=C(O)C1CC2CCCCC2N1C(=O)c1cscn1 +451922,CSc1nc2c(c(SC)n1)c1c(COC(C)(C)C1)s2,313.04975,[M+H]+,20.0,val,CSc1nc(SC)c2c3c(sc2n1)COC(C)(C)C3 +451923,CSc1nc2c(c(SC)n1)c1c(COC(C)(C)C1)s2,313.04975,[M+H]+,20.0,val,CSc1nc(SC)c2c3c(sc2n1)COC(C)(C)C3 +451924,CSc1nc2c(c(SC)n1)c1c(COC(C)(C)C1)s2,313.04975,[M+H]+,60.0,val,CSc1nc(SC)c2c3c(sc2n1)COC(C)(C)C3 +451925,CSc1nc2c(c(SC)n1)c1c(COC(C)(C)C1)s2,313.04975,[M+H]+,20.0,val,CSc1nc(SC)c2c3c(sc2n1)COC(C)(C)C3 +451926,CSc1nc2c(c(SC)n1)c1c(COC(C)(C)C1)s2,313.04975,[M+H]+,45.0,val,CSc1nc(SC)c2c3c(sc2n1)COC(C)(C)C3 +451927,CSc1nc2c(c(SC)n1)c1c(COC(C)(C)C1)s2,313.04975,[M+H]+,60.0,val,CSc1nc(SC)c2c3c(sc2n1)COC(C)(C)C3 +451928,CSc1nc2c(c(SC)n1)c1c(COC(C)(C)C1)s2,313.04975,[M+H]+,20.0,val,CSc1nc(SC)c2c3c(sc2n1)COC(C)(C)C3 +451929,CSc1nc2c(c(SC)n1)c1c(COC(C)(C)C1)s2,313.04975,[M+H]+,45.0,val,CSc1nc(SC)c2c3c(sc2n1)COC(C)(C)C3 +451930,CSc1nc(SC)c2c3c(sc2n1)COC(C)(C)C3,313.04975,[M+H]+,20.0,val,CSc1nc(SC)c2c3c(sc2n1)COC(C)(C)C3 +451931,CSc1nc(SC)c2c3c(sc2n1)COC(C)(C)C3,313.04975,[M+H]+,20.0,val,CSc1nc(SC)c2c3c(sc2n1)COC(C)(C)C3 +451932,CSc1nc(SC)c2c3c(sc2n1)COC(C)(C)C3,313.04975,[M+H]+,45.0,val,CSc1nc(SC)c2c3c(sc2n1)COC(C)(C)C3 +451933,CSc1nc(SC)c2c3c(sc2n1)COC(C)(C)C3,313.04975,[M+H]+,60.0,val,CSc1nc(SC)c2c3c(sc2n1)COC(C)(C)C3 +451934,CSc1nc(SC)c2c3c(sc2n1)COC(C)(C)C3,313.04975,[M+H]+,20.0,val,CSc1nc(SC)c2c3c(sc2n1)COC(C)(C)C3 +451935,O=C1CCCN1C1CCN(c2c3[nH]cnc3ncn2)C1,271.13128,[M-H]-,20.0,val,O=C1CCCN1C1CCN(c2ncnc3nc[nH]c23)C1 +451936,O=C1CCCN1C1CCN(c2c3[nH]cnc3ncn2)C1,271.13128,[M-H]-,20.0,val,O=C1CCCN1C1CCN(c2ncnc3nc[nH]c23)C1 +451937,O=C1CCCN1C1CCN(c2c3[nH]cnc3ncn2)C1,271.13128,[M-H]-,60.0,val,O=C1CCCN1C1CCN(c2ncnc3nc[nH]c23)C1 +451938,O=C1CCCN1C1CCN(c2c3[nH]cnc3ncn2)C1,271.13128,[M-H]-,20.0,val,O=C1CCCN1C1CCN(c2ncnc3nc[nH]c23)C1 +451939,O=C1CCCN1C1CCN(c2c3[nH]cnc3ncn2)C1,271.13128,[M-H]-,45.0,val,O=C1CCCN1C1CCN(c2ncnc3nc[nH]c23)C1 +451940,C[C@H]1C[C@]2(C(=O)Nc3c(-c4ccnn4C)[nH]nn3)C[C@H]12,271.13128,[M-H]-,20.0,val,C[C@H]1C[C@]2(C(=O)Nc3nn[nH]c3-c3ccnn3C)C[C@H]12 +451941,C[C@H]1C[C@]2(C(=O)Nc3c(-c4ccnn4C)[nH]nn3)C[C@H]12,271.13128,[M-H]-,20.0,val,C[C@H]1C[C@]2(C(=O)Nc3nn[nH]c3-c3ccnn3C)C[C@H]12 +451942,C[C@H]1C[C@]2(C(=O)Nc3c(-c4ccnn4C)[nH]nn3)C[C@H]12,271.13128,[M-H]-,60.0,val,C[C@H]1C[C@]2(C(=O)Nc3nn[nH]c3-c3ccnn3C)C[C@H]12 +451943,C[C@H]1C[C@]2(C(=O)Nc3c(-c4ccnn4C)[nH]nn3)C[C@H]12,271.13128,[M-H]-,30.0,val,C[C@H]1C[C@]2(C(=O)Nc3nn[nH]c3-c3ccnn3C)C[C@H]12 +451944,C[C@H]1C[C@]2(C(=O)Nc3c(-c4ccnn4C)[nH]nn3)C[C@H]12,271.13128,[M-H]-,20.0,val,C[C@H]1C[C@]2(C(=O)Nc3nn[nH]c3-c3ccnn3C)C[C@H]12 +451945,C[C@H]1C[C@]2(C(=O)Nc3c(-c4ccnn4C)[nH]nn3)C[C@H]12,271.13128,[M-H]-,60.0,val,C[C@H]1C[C@]2(C(=O)Nc3nn[nH]c3-c3ccnn3C)C[C@H]12 +451946,C[C@H]1C[C@]2(C(=O)Nc3c(-c4ccnn4C)[nH]nn3)C[C@H]12,271.13128,[M-H]-,30.0,val,C[C@H]1C[C@]2(C(=O)Nc3nn[nH]c3-c3ccnn3C)C[C@H]12 +451947,C[C@H]1C[C@]2(C(=O)Nc3c(-c4ccnn4C)[nH]nn3)C[C@H]12,271.13128,[M-H]-,20.0,val,C[C@H]1C[C@]2(C(=O)Nc3nn[nH]c3-c3ccnn3C)C[C@H]12 +451948,O=c1[nH]nc(CNc2nc(C3CC3)nc3c2CCC3)[nH]1,271.13128,[M-H]-,20.0,val,O=c1[nH]nc(CNc2nc(C3CC3)nc3c2CCC3)[nH]1 +451949,O=c1[nH]nc(CNc2nc(C3CC3)nc3c2CCC3)[nH]1,271.13128,[M-H]-,20.0,val,O=c1[nH]nc(CNc2nc(C3CC3)nc3c2CCC3)[nH]1 +451950,O=c1[nH]nc(CNc2nc(C3CC3)nc3c2CCC3)[nH]1,271.13128,[M-H]-,60.0,val,O=c1[nH]nc(CNc2nc(C3CC3)nc3c2CCC3)[nH]1 +451951,O=c1[nH]nc(CNc2nc(C3CC3)nc3c2CCC3)[nH]1,271.13128,[M-H]-,20.0,val,O=c1[nH]nc(CNc2nc(C3CC3)nc3c2CCC3)[nH]1 +451952,O=c1[nH]nc(CNc2nc(C3CC3)nc3c2CCC3)[nH]1,271.13128,[M-H]-,45.0,val,O=c1[nH]nc(CNc2nc(C3CC3)nc3c2CCC3)[nH]1 +451953,O=c1[nH]nc(CNc2nc(C3CC3)nc3c2CCC3)[nH]1,271.13128,[M-H]-,60.0,val,O=c1[nH]nc(CNc2nc(C3CC3)nc3c2CCC3)[nH]1 +451954,O=c1[nH]nc(CNc2nc(C3CC3)nc3c2CCC3)[nH]1,271.13128,[M-H]-,20.0,val,O=c1[nH]nc(CNc2nc(C3CC3)nc3c2CCC3)[nH]1 +451955,O=c1[nH]nc(CNc2nc(C3CC3)nc3c2CCC3)[nH]1,271.13128,[M-H]-,45.0,val,O=c1[nH]nc(CNc2nc(C3CC3)nc3c2CCC3)[nH]1 +451956,O=c1[nH]nc(CNc2nc(C3CC3)nc3c2CCC3)[nH]1,307.10796,[M+Cl]-,20.0,val,O=c1[nH]nc(CNc2nc(C3CC3)nc3c2CCC3)[nH]1 +451957,O=c1[nH]nc(CNc2nc(C3CC3)nc3c2CCC3)[nH]1,307.10796,[M+Cl]-,20.0,val,O=c1[nH]nc(CNc2nc(C3CC3)nc3c2CCC3)[nH]1 +451958,O=c1[nH]nc(CNc2nc(C3CC3)nc3c2CCC3)[nH]1,307.10796,[M+Cl]-,60.0,val,O=c1[nH]nc(CNc2nc(C3CC3)nc3c2CCC3)[nH]1 +451959,O=c1[nH]nc(CNc2nc(C3CC3)nc3c2CCC3)[nH]1,307.10796,[M+Cl]-,15.0,val,O=c1[nH]nc(CNc2nc(C3CC3)nc3c2CCC3)[nH]1 +451960,O=c1[nH]nc(CNc2nc(C3CC3)nc3c2CCC3)[nH]1,307.10796,[M+Cl]-,20.0,val,O=c1[nH]nc(CNc2nc(C3CC3)nc3c2CCC3)[nH]1 +451961,O=c1[nH]nc(CNc2nc(C3CC3)nc3c2CCC3)[nH]1,273.14583,[M+H]+,20.0,val,O=c1[nH]nc(CNc2nc(C3CC3)nc3c2CCC3)[nH]1 +451962,O=c1[nH]nc(CNc2nc(C3CC3)nc3c2CCC3)[nH]1,273.14583,[M+H]+,20.0,val,O=c1[nH]nc(CNc2nc(C3CC3)nc3c2CCC3)[nH]1 +451963,O=c1[nH]nc(CNc2nc(C3CC3)nc3c2CCC3)[nH]1,273.14583,[M+H]+,30.0,val,O=c1[nH]nc(CNc2nc(C3CC3)nc3c2CCC3)[nH]1 +451964,O=c1[nH]nc(CNc2nc(C3CC3)nc3c2CCC3)[nH]1,273.14583,[M+H]+,60.0,val,O=c1[nH]nc(CNc2nc(C3CC3)nc3c2CCC3)[nH]1 +451965,O=c1[nH]nc(CNc2nc(C3CC3)nc3c2CCC3)[nH]1,273.14583,[M+H]+,20.0,val,O=c1[nH]nc(CNc2nc(C3CC3)nc3c2CCC3)[nH]1 +451966,O=c1[nH]nc(CNc2nc(C3CC3)nc3c2CCC3)[nH]1,273.14583,[M+H]+,45.0,val,O=c1[nH]nc(CNc2nc(C3CC3)nc3c2CCC3)[nH]1 +451967,O=c1[nH]nc(CNc2nc(C3CC3)nc3c2CCC3)[nH]1,273.14583,[M+H]+,60.0,val,O=c1[nH]nc(CNc2nc(C3CC3)nc3c2CCC3)[nH]1 +451968,O=c1[nH]nc(CNc2nc(C3CC3)nc3c2CCC3)[nH]1,273.14583,[M+H]+,20.0,val,O=c1[nH]nc(CNc2nc(C3CC3)nc3c2CCC3)[nH]1 +451969,Cc1cc(CN(C)c2c(C)c(C)nc3ncnn23)no1,273.14583,[M+H]+,20.0,val,Cc1cc(CN(C)c2c(C)c(C)nc3ncnn23)no1 +451970,Cc1cc(CN(C)c2c(C)c(C)nc3ncnn23)no1,273.14583,[M+H]+,20.0,val,Cc1cc(CN(C)c2c(C)c(C)nc3ncnn23)no1 +451971,Cc1cc(CN(C)c2c(C)c(C)nc3ncnn23)no1,273.14583,[M+H]+,60.0,val,Cc1cc(CN(C)c2c(C)c(C)nc3ncnn23)no1 +451972,Cc1cc(CN(C)c2c(C)c(C)nc3ncnn23)no1,273.14583,[M+H]+,20.0,val,Cc1cc(CN(C)c2c(C)c(C)nc3ncnn23)no1 +451973,Cc1cc(CN(C)c2c(C)c(C)nc3ncnn23)no1,273.14583,[M+H]+,45.0,val,Cc1cc(CN(C)c2c(C)c(C)nc3ncnn23)no1 +451974,Cc1cc(CN(C)c2c(C)c(C)nc3ncnn23)no1,273.14583,[M+H]+,60.0,val,Cc1cc(CN(C)c2c(C)c(C)nc3ncnn23)no1 +451975,Cc1cc(CN(C)c2c(C)c(C)nc3ncnn23)no1,273.14583,[M+H]+,20.0,val,Cc1cc(CN(C)c2c(C)c(C)nc3ncnn23)no1 +451976,Cc1cc(CN(C)c2c(C)c(C)nc3ncnn23)no1,273.14583,[M+H]+,45.0,val,Cc1cc(CN(C)c2c(C)c(C)nc3ncnn23)no1 +451977,C[C@H]1C[C@]2(C(=O)Nc3c(-c4ccnn4C)[nH]nn3)C[C@H]12,273.14583,[M+H]+,20.0,val,C[C@H]1C[C@]2(C(=O)Nc3nn[nH]c3-c3ccnn3C)C[C@H]12 +451978,C[C@H]1C[C@]2(C(=O)Nc3c(-c4ccnn4C)[nH]nn3)C[C@H]12,273.14583,[M+H]+,20.0,val,C[C@H]1C[C@]2(C(=O)Nc3nn[nH]c3-c3ccnn3C)C[C@H]12 +451979,C[C@H]1C[C@]2(C(=O)Nc3c(-c4ccnn4C)[nH]nn3)C[C@H]12,273.14583,[M+H]+,15.0,val,C[C@H]1C[C@]2(C(=O)Nc3nn[nH]c3-c3ccnn3C)C[C@H]12 +451980,C[C@H]1C[C@]2(C(=O)Nc3c(-c4ccnn4C)[nH]nn3)C[C@H]12,273.14583,[M+H]+,60.0,val,C[C@H]1C[C@]2(C(=O)Nc3nn[nH]c3-c3ccnn3C)C[C@H]12 +451981,C[C@H]1C[C@]2(C(=O)Nc3c(-c4ccnn4C)[nH]nn3)C[C@H]12,273.14583,[M+H]+,30.0,val,C[C@H]1C[C@]2(C(=O)Nc3nn[nH]c3-c3ccnn3C)C[C@H]12 +451982,C[C@H]1C[C@]2(C(=O)Nc3c(-c4ccnn4C)[nH]nn3)C[C@H]12,273.14583,[M+H]+,20.0,val,C[C@H]1C[C@]2(C(=O)Nc3nn[nH]c3-c3ccnn3C)C[C@H]12 +451983,C[C@H]1C[C@]2(C(=O)Nc3c(-c4ccnn4C)[nH]nn3)C[C@H]12,273.14583,[M+H]+,60.0,val,C[C@H]1C[C@]2(C(=O)Nc3nn[nH]c3-c3ccnn3C)C[C@H]12 +451984,C[C@H]1C[C@]2(C(=O)Nc3c(-c4ccnn4C)[nH]nn3)C[C@H]12,273.14583,[M+H]+,20.0,val,C[C@H]1C[C@]2(C(=O)Nc3nn[nH]c3-c3ccnn3C)C[C@H]12 +451985,O=C1CCCN1C1CCN(c2c3[nH]cnc3ncn2)C1,273.14583,[M+H]+,20.0,val,O=C1CCCN1C1CCN(c2ncnc3nc[nH]c23)C1 +451986,O=C1CCCN1C1CCN(c2c3[nH]cnc3ncn2)C1,273.14583,[M+H]+,20.0,val,O=C1CCCN1C1CCN(c2ncnc3nc[nH]c23)C1 +451987,O=C1CCCN1C1CCN(c2c3[nH]cnc3ncn2)C1,273.14583,[M+H]+,30.0,val,O=C1CCCN1C1CCN(c2ncnc3nc[nH]c23)C1 +451988,O=C1CCCN1C1CCN(c2c3[nH]cnc3ncn2)C1,273.14583,[M+H]+,60.0,val,O=C1CCCN1C1CCN(c2ncnc3nc[nH]c23)C1 +451989,O=C1CCCN1C1CCN(c2c3[nH]cnc3ncn2)C1,273.14583,[M+H]+,20.0,val,O=C1CCCN1C1CCN(c2ncnc3nc[nH]c23)C1 +451990,O=C1CCCN1C1CCN(c2c3[nH]cnc3ncn2)C1,273.14583,[M+H]+,45.0,val,O=C1CCCN1C1CCN(c2ncnc3nc[nH]c23)C1 +451991,O=C1CCCN1C1CCN(c2c3[nH]cnc3ncn2)C1,273.14583,[M+H]+,60.0,val,O=C1CCCN1C1CCN(c2ncnc3nc[nH]c23)C1 +451992,O=C1CCCN1C1CCN(c2c3[nH]cnc3ncn2)C1,273.14583,[M+H]+,20.0,val,O=C1CCCN1C1CCN(c2ncnc3nc[nH]c23)C1 +451993,CC(OCC1CC1)C(=O)Nc1ncnn1-c1ncccn1,289.14075,[M+H]+,20.0,val,CC(OCC1CC1)C(=O)Nc1ncnn1-c1ncccn1 +451994,CC(OCC1CC1)C(=O)Nc1ncnn1-c1ncccn1,289.14075,[M+H]+,20.0,val,CC(OCC1CC1)C(=O)Nc1ncnn1-c1ncccn1 +451995,CC(OCC1CC1)C(=O)Nc1ncnn1-c1ncccn1,289.14075,[M+H]+,60.0,val,CC(OCC1CC1)C(=O)Nc1ncnn1-c1ncccn1 +451996,CC(OCC1CC1)C(=O)Nc1ncnn1-c1ncccn1,289.14075,[M+H]+,30.0,val,CC(OCC1CC1)C(=O)Nc1ncnn1-c1ncccn1 +451997,CC(OCC1CC1)C(=O)Nc1ncnn1-c1ncccn1,289.14075,[M+H]+,20.0,val,CC(OCC1CC1)C(=O)Nc1ncnn1-c1ncccn1 +451998,CC(OCC1CC1)C(=O)Nc1ncnn1-c1ncccn1,289.14075,[M+H]+,60.0,val,CC(OCC1CC1)C(=O)Nc1ncnn1-c1ncccn1 +451999,CC(OCC1CC1)C(=O)Nc1ncnn1-c1ncccn1,289.14075,[M+H]+,30.0,val,CC(OCC1CC1)C(=O)Nc1ncnn1-c1ncccn1 +452000,CC(OCC1CC1)C(=O)Nc1ncnn1-c1ncccn1,289.14075,[M+H]+,20.0,val,CC(OCC1CC1)C(=O)Nc1ncnn1-c1ncccn1 +452001,CC(OCC1CC1)C(=O)Nc1ncnn1-c1ncccn1,311.12269,[M+Na]+,20.0,val,CC(OCC1CC1)C(=O)Nc1ncnn1-c1ncccn1 +452002,CC(OCC1CC1)C(=O)Nc1ncnn1-c1ncccn1,311.12269,[M+Na]+,20.0,val,CC(OCC1CC1)C(=O)Nc1ncnn1-c1ncccn1 +452003,CC(OCC1CC1)C(=O)Nc1ncnn1-c1ncccn1,311.12269,[M+Na]+,60.0,val,CC(OCC1CC1)C(=O)Nc1ncnn1-c1ncccn1 +452004,CC(OCC1CC1)C(=O)Nc1ncnn1-c1ncccn1,311.12269,[M+Na]+,30.0,val,CC(OCC1CC1)C(=O)Nc1ncnn1-c1ncccn1 +452005,CC(OCC1CC1)C(=O)Nc1ncnn1-c1ncccn1,311.12269,[M+Na]+,20.0,val,CC(OCC1CC1)C(=O)Nc1ncnn1-c1ncccn1 +452006,CNC(=O)NC(=O)CSc1c2CCCCc2nc2ncnn12,319.09827,[M-H]-,20.0,val,CNC(=O)NC(=O)CSc1c2c(nc3ncnn13)CCCC2 +452007,CNC(=O)NC(=O)CSc1c2CCCCc2nc2ncnn12,319.09827,[M-H]-,20.0,val,CNC(=O)NC(=O)CSc1c2c(nc3ncnn13)CCCC2 +452008,CNC(=O)NC(=O)CSc1c2CCCCc2nc2ncnn12,319.09827,[M-H]-,60.0,val,CNC(=O)NC(=O)CSc1c2c(nc3ncnn13)CCCC2 +452009,CNC(=O)NC(=O)CSc1c2CCCCc2nc2ncnn12,319.09827,[M-H]-,15.0,val,CNC(=O)NC(=O)CSc1c2c(nc3ncnn13)CCCC2 +452010,CNC(=O)NC(=O)CSc1c2CCCCc2nc2ncnn12,319.09827,[M-H]-,20.0,val,CNC(=O)NC(=O)CSc1c2c(nc3ncnn13)CCCC2 +452011,CNC(=O)NC(=O)CSc1c2CCCCc2nc2ncnn12,321.11282,[M+H]+,20.0,val,CNC(=O)NC(=O)CSc1c2c(nc3ncnn13)CCCC2 +452012,CNC(=O)NC(=O)CSc1c2CCCCc2nc2ncnn12,321.11282,[M+H]+,20.0,val,CNC(=O)NC(=O)CSc1c2c(nc3ncnn13)CCCC2 +452013,CNC(=O)NC(=O)CSc1c2CCCCc2nc2ncnn12,321.11282,[M+H]+,60.0,val,CNC(=O)NC(=O)CSc1c2c(nc3ncnn13)CCCC2 +452014,CNC(=O)NC(=O)CSc1c2CCCCc2nc2ncnn12,321.11282,[M+H]+,30.0,val,CNC(=O)NC(=O)CSc1c2c(nc3ncnn13)CCCC2 +452015,CNC(=O)NC(=O)CSc1c2CCCCc2nc2ncnn12,321.11282,[M+H]+,20.0,val,CNC(=O)NC(=O)CSc1c2c(nc3ncnn13)CCCC2 +452016,CNC(=O)NC(=O)CSc1c2c(nc3ncnn13)CCCC2,319.09827,[M-H]-,20.0,val,CNC(=O)NC(=O)CSc1c2c(nc3ncnn13)CCCC2 +452017,CNC(=O)NC(=O)CSc1c2c(nc3ncnn13)CCCC2,319.09827,[M-H]-,20.0,val,CNC(=O)NC(=O)CSc1c2c(nc3ncnn13)CCCC2 +452018,CNC(=O)NC(=O)CSc1c2c(nc3ncnn13)CCCC2,319.09827,[M-H]-,60.0,val,CNC(=O)NC(=O)CSc1c2c(nc3ncnn13)CCCC2 +452019,CNC(=O)NC(=O)CSc1c2c(nc3ncnn13)CCCC2,319.09827,[M-H]-,30.0,val,CNC(=O)NC(=O)CSc1c2c(nc3ncnn13)CCCC2 +452020,CNC(=O)NC(=O)CSc1c2c(nc3ncnn13)CCCC2,319.09827,[M-H]-,20.0,val,CNC(=O)NC(=O)CSc1c2c(nc3ncnn13)CCCC2 +452021,CNC(=O)NC(=O)CSc1nnc(-c2ccc(C)cc2)n1N,319.09827,[M-H]-,20.0,val,CNC(=O)NC(=O)CSc1nnc(-c2ccc(C)cc2)n1N +452022,CNC(=O)NC(=O)CSc1nnc(-c2ccc(C)cc2)n1N,319.09827,[M-H]-,20.0,val,CNC(=O)NC(=O)CSc1nnc(-c2ccc(C)cc2)n1N +452023,CNC(=O)NC(=O)CSc1nnc(-c2ccc(C)cc2)n1N,319.09827,[M-H]-,60.0,val,CNC(=O)NC(=O)CSc1nnc(-c2ccc(C)cc2)n1N +452024,CNC(=O)NC(=O)CSc1nnc(-c2ccc(C)cc2)n1N,319.09827,[M-H]-,15.0,val,CNC(=O)NC(=O)CSc1nnc(-c2ccc(C)cc2)n1N +452025,CNC(=O)NC(=O)CSc1nnc(-c2ccc(C)cc2)n1N,319.09827,[M-H]-,20.0,val,CNC(=O)NC(=O)CSc1nnc(-c2ccc(C)cc2)n1N +452026,CNC(=O)NC(=O)CSc1nnc(-c2ccc(C)cc2)n1N,321.11282,[M+H]+,20.0,val,CNC(=O)NC(=O)CSc1nnc(-c2ccc(C)cc2)n1N +452027,CNC(=O)NC(=O)CSc1nnc(-c2ccc(C)cc2)n1N,321.11282,[M+H]+,20.0,val,CNC(=O)NC(=O)CSc1nnc(-c2ccc(C)cc2)n1N +452028,CNC(=O)NC(=O)CSc1nnc(-c2ccc(C)cc2)n1N,321.11282,[M+H]+,60.0,val,CNC(=O)NC(=O)CSc1nnc(-c2ccc(C)cc2)n1N +452029,CNC(=O)NC(=O)CSc1nnc(-c2ccc(C)cc2)n1N,321.11282,[M+H]+,15.0,val,CNC(=O)NC(=O)CSc1nnc(-c2ccc(C)cc2)n1N +452030,CNC(=O)NC(=O)CSc1nnc(-c2ccc(C)cc2)n1N,321.11282,[M+H]+,20.0,val,CNC(=O)NC(=O)CSc1nnc(-c2ccc(C)cc2)n1N +452031,CNC(=O)NC(=O)CSc1c2c(nc3ncnn13)CCCC2,321.11282,[M+H]+,20.0,val,CNC(=O)NC(=O)CSc1c2c(nc3ncnn13)CCCC2 +452032,CNC(=O)NC(=O)CSc1c2c(nc3ncnn13)CCCC2,321.11282,[M+H]+,20.0,val,CNC(=O)NC(=O)CSc1c2c(nc3ncnn13)CCCC2 +452033,CNC(=O)NC(=O)CSc1c2c(nc3ncnn13)CCCC2,321.11282,[M+H]+,60.0,val,CNC(=O)NC(=O)CSc1c2c(nc3ncnn13)CCCC2 +452034,CNC(=O)NC(=O)CSc1c2c(nc3ncnn13)CCCC2,321.11282,[M+H]+,30.0,val,CNC(=O)NC(=O)CSc1c2c(nc3ncnn13)CCCC2 +452035,CNC(=O)NC(=O)CSc1c2c(nc3ncnn13)CCCC2,321.11282,[M+H]+,20.0,val,CNC(=O)NC(=O)CSc1c2c(nc3ncnn13)CCCC2 +452036,CCOCC(=O)N1CCC(Oc2ncccc2Br)C1,329.04953,[M+H]+,20.0,val,CCOCC(=O)N1CCC(Oc2ncccc2Br)C1 +452037,CCOCC(=O)N1CCC(Oc2ncccc2Br)C1,329.04953,[M+H]+,20.0,val,CCOCC(=O)N1CCC(Oc2ncccc2Br)C1 +452038,CCOCC(=O)N1CCC(Oc2ncccc2Br)C1,329.04953,[M+H]+,60.0,val,CCOCC(=O)N1CCC(Oc2ncccc2Br)C1 +452039,CCOCC(=O)N1CCC(Oc2ncccc2Br)C1,329.04953,[M+H]+,30.0,val,CCOCC(=O)N1CCC(Oc2ncccc2Br)C1 +452040,CCOCC(=O)N1CCC(Oc2ncccc2Br)C1,329.04953,[M+H]+,20.0,val,CCOCC(=O)N1CCC(Oc2ncccc2Br)C1 +452041,COc1cc(CNC2CC2)cc(Br)c1OCC(N)=O,329.04953,[M+H]+,20.0,val,COc1cc(CNC2CC2)cc(Br)c1OCC(N)=O +452042,COc1cc(CNC2CC2)cc(Br)c1OCC(N)=O,329.04953,[M+H]+,20.0,val,COc1cc(CNC2CC2)cc(Br)c1OCC(N)=O +452043,COc1cc(CNC2CC2)cc(Br)c1OCC(N)=O,329.04953,[M+H]+,60.0,val,COc1cc(CNC2CC2)cc(Br)c1OCC(N)=O +452044,COc1cc(CNC2CC2)cc(Br)c1OCC(N)=O,329.04953,[M+H]+,15.0,val,COc1cc(CNC2CC2)cc(Br)c1OCC(N)=O +452045,COc1cc(CNC2CC2)cc(Br)c1OCC(N)=O,329.04953,[M+H]+,20.0,val,COc1cc(CNC2CC2)cc(Br)c1OCC(N)=O +452046,CC1CCC(NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CC1,331.05248,[M-H]-,20.0,val,CC1CCC(NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CC1 +452047,CC1CCC(NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CC1,331.05248,[M-H]-,20.0,val,CC1CCC(NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CC1 +452048,CC1CCC(NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CC1,331.05248,[M-H]-,45.0,val,CC1CCC(NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CC1 +452049,CC1CCC(NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CC1,331.05248,[M-H]-,60.0,val,CC1CCC(NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CC1 +452050,CC1CCC(NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CC1,331.05248,[M-H]-,20.0,val,CC1CCC(NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CC1 +452051,CC1CCC(NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CC1,331.05248,[M-H]-,20.0,val,CC1CCC(NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CC1 +452052,CC1CCC(NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CC1,331.05248,[M-H]-,45.0,val,CC1CCC(NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CC1 +452053,CC1CCC(NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CC1,331.05248,[M-H]-,60.0,val,CC1CCC(NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CC1 +452054,CC1CCC(NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CC1,367.02916,[M+Cl]-,20.0,val,CC1CCC(NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CC1 +452055,CC1CCC(NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CC1,367.02916,[M+Cl]-,20.0,val,CC1CCC(NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CC1 +452056,CC1CCC(NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CC1,367.02916,[M+Cl]-,60.0,val,CC1CCC(NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CC1 +452057,CC1CCC(NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CC1,367.02916,[M+Cl]-,15.0,val,CC1CCC(NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CC1 +452058,CC1CCC(NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CC1,367.02916,[M+Cl]-,20.0,val,CC1CCC(NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CC1 +452059,O=C(Nc1nnc(CC(F)(F)F)s1)N1CCCC1C1CCCO1,349.09516,[M-H]-,20.0,val,O=C(Nc1nnc(CC(F)(F)F)s1)N1CCCC1C1CCCO1 +452060,O=C(Nc1nnc(CC(F)(F)F)s1)N1CCCC1C1CCCO1,349.09516,[M-H]-,20.0,val,O=C(Nc1nnc(CC(F)(F)F)s1)N1CCCC1C1CCCO1 +452061,O=C(Nc1nnc(CC(F)(F)F)s1)N1CCCC1C1CCCO1,349.09516,[M-H]-,60.0,val,O=C(Nc1nnc(CC(F)(F)F)s1)N1CCCC1C1CCCO1 +452062,O=C(Nc1nnc(CC(F)(F)F)s1)N1CCCC1C1CCCO1,349.09516,[M-H]-,20.0,val,O=C(Nc1nnc(CC(F)(F)F)s1)N1CCCC1C1CCCO1 +452063,O=C(Nc1nnc(CC(F)(F)F)s1)N1CCCC1C1CCCO1,349.09516,[M-H]-,45.0,val,O=C(Nc1nnc(CC(F)(F)F)s1)N1CCCC1C1CCCO1 +452064,O=C(Nc1nnc(CC(F)(F)F)s1)N1CCCC1C1CCCO1,351.10971,[M+H]+,20.0,val,O=C(Nc1nnc(CC(F)(F)F)s1)N1CCCC1C1CCCO1 +452065,O=C(Nc1nnc(CC(F)(F)F)s1)N1CCCC1C1CCCO1,351.10971,[M+H]+,20.0,val,O=C(Nc1nnc(CC(F)(F)F)s1)N1CCCC1C1CCCO1 +452066,O=C(Nc1nnc(CC(F)(F)F)s1)N1CCCC1C1CCCO1,351.10971,[M+H]+,60.0,val,O=C(Nc1nnc(CC(F)(F)F)s1)N1CCCC1C1CCCO1 +452067,O=C(Nc1nnc(CC(F)(F)F)s1)N1CCCC1C1CCCO1,351.10971,[M+H]+,30.0,val,O=C(Nc1nnc(CC(F)(F)F)s1)N1CCCC1C1CCCO1 +452068,O=C(Nc1nnc(CC(F)(F)F)s1)N1CCCC1C1CCCO1,351.10971,[M+H]+,20.0,val,O=C(Nc1nnc(CC(F)(F)F)s1)N1CCCC1C1CCCO1 +452069,O=C(Nc1nnc(CC(F)(F)F)s1)N1CCCC1C1CCCO1,351.10971,[M+H]+,60.0,val,O=C(Nc1nnc(CC(F)(F)F)s1)N1CCCC1C1CCCO1 +452070,O=C(Nc1nnc(CC(F)(F)F)s1)N1CCCC1C1CCCO1,351.10971,[M+H]+,30.0,val,O=C(Nc1nnc(CC(F)(F)F)s1)N1CCCC1C1CCCO1 +452071,O=C(Nc1nnc(CC(F)(F)F)s1)N1CCCC1C1CCCO1,351.10971,[M+H]+,20.0,val,O=C(Nc1nnc(CC(F)(F)F)s1)N1CCCC1C1CCCO1 +452072,CN(C)CC(=O)N1CCN(C(=O)c2csc(C(F)(F)F)n2)CC1,351.10971,[M+H]+,20.0,val,CN(C)CC(=O)N1CCN(C(=O)c2csc(C(F)(F)F)n2)CC1 +452073,CN(C)CC(=O)N1CCN(C(=O)c2csc(C(F)(F)F)n2)CC1,351.10971,[M+H]+,60.0,val,CN(C)CC(=O)N1CCN(C(=O)c2csc(C(F)(F)F)n2)CC1 +452074,CN(C)CC(=O)N1CCN(C(=O)c2csc(C(F)(F)F)n2)CC1,351.10971,[M+H]+,30.0,val,CN(C)CC(=O)N1CCN(C(=O)c2csc(C(F)(F)F)n2)CC1 +452075,CN(C)CC(=O)N1CCN(C(=O)c2csc(C(F)(F)F)n2)CC1,351.10971,[M+H]+,20.0,val,CN(C)CC(=O)N1CCN(C(=O)c2csc(C(F)(F)F)n2)CC1 +452076,CN(C)CC(=O)N1CCN(C(=O)c2csc(C(F)(F)F)n2)CC1,351.10971,[M+H]+,60.0,val,CN(C)CC(=O)N1CCN(C(=O)c2csc(C(F)(F)F)n2)CC1 +452077,CN(C)CC(=O)N1CCN(C(=O)c2csc(C(F)(F)F)n2)CC1,351.10971,[M+H]+,30.0,val,CN(C)CC(=O)N1CCN(C(=O)c2csc(C(F)(F)F)n2)CC1 +452078,CN(C)CC(=O)N1CCN(C(=O)c2csc(C(F)(F)F)n2)CC1,351.10971,[M+H]+,20.0,val,CN(C)CC(=O)N1CCN(C(=O)c2csc(C(F)(F)F)n2)CC1 +452079,CCc1nn(C)cc1NC(=O)NCc1cc(C(F)(F)F)nn1C,329.13432,[M-H]-,20.0,val,CCc1nn(C)cc1NC(=O)NCc1cc(C(F)(F)F)nn1C +452080,CCc1nn(C)cc1NC(=O)NCc1cc(C(F)(F)F)nn1C,329.13432,[M-H]-,20.0,val,CCc1nn(C)cc1NC(=O)NCc1cc(C(F)(F)F)nn1C +452081,CCc1nn(C)cc1NC(=O)NCc1cc(C(F)(F)F)nn1C,329.13432,[M-H]-,60.0,val,CCc1nn(C)cc1NC(=O)NCc1cc(C(F)(F)F)nn1C +452082,CCc1nn(C)cc1NC(=O)NCc1cc(C(F)(F)F)nn1C,329.13432,[M-H]-,30.0,val,CCc1nn(C)cc1NC(=O)NCc1cc(C(F)(F)F)nn1C +452083,CCc1nn(C)cc1NC(=O)NCc1cc(C(F)(F)F)nn1C,329.13432,[M-H]-,20.0,val,CCc1nn(C)cc1NC(=O)NCc1cc(C(F)(F)F)nn1C +452084,CCc1nn(C)cc1NC(=O)NCc1cc(C(F)(F)F)nn1C,329.13432,[M-H]-,60.0,val,CCc1nn(C)cc1NC(=O)NCc1cc(C(F)(F)F)nn1C +452085,CCc1nn(C)cc1NC(=O)NCc1cc(C(F)(F)F)nn1C,329.13432,[M-H]-,30.0,val,CCc1nn(C)cc1NC(=O)NCc1cc(C(F)(F)F)nn1C +452086,CCc1nn(C)cc1NC(=O)NCc1cc(C(F)(F)F)nn1C,329.13432,[M-H]-,20.0,val,CCc1nn(C)cc1NC(=O)NCc1cc(C(F)(F)F)nn1C +452087,CCc1nn(C)cc1NC(=O)NCc1cc(C(F)(F)F)nn1C,365.111,[M+Cl]-,20.0,val,CCc1nn(C)cc1NC(=O)NCc1cc(C(F)(F)F)nn1C +452088,CCc1nn(C)cc1NC(=O)NCc1cc(C(F)(F)F)nn1C,365.111,[M+Cl]-,20.0,val,CCc1nn(C)cc1NC(=O)NCc1cc(C(F)(F)F)nn1C +452089,CCc1nn(C)cc1NC(=O)NCc1cc(C(F)(F)F)nn1C,365.111,[M+Cl]-,60.0,val,CCc1nn(C)cc1NC(=O)NCc1cc(C(F)(F)F)nn1C +452090,CCc1nn(C)cc1NC(=O)NCc1cc(C(F)(F)F)nn1C,365.111,[M+Cl]-,15.0,val,CCc1nn(C)cc1NC(=O)NCc1cc(C(F)(F)F)nn1C +452091,CCc1nn(C)cc1NC(=O)NCc1cc(C(F)(F)F)nn1C,365.111,[M+Cl]-,20.0,val,CCc1nn(C)cc1NC(=O)NCc1cc(C(F)(F)F)nn1C +452092,CCc1nn(C)cc1NC(=O)NCc1cc(C(F)(F)F)nn1C,375.1398,[M+FA]-,20.0,val,CCc1nn(C)cc1NC(=O)NCc1cc(C(F)(F)F)nn1C +452093,CCc1nn(C)cc1NC(=O)NCc1cc(C(F)(F)F)nn1C,375.1398,[M+FA]-,20.0,val,CCc1nn(C)cc1NC(=O)NCc1cc(C(F)(F)F)nn1C +452094,CCc1nn(C)cc1NC(=O)NCc1cc(C(F)(F)F)nn1C,375.1398,[M+FA]-,60.0,val,CCc1nn(C)cc1NC(=O)NCc1cc(C(F)(F)F)nn1C +452095,CCc1nn(C)cc1NC(=O)NCc1cc(C(F)(F)F)nn1C,375.1398,[M+FA]-,15.0,val,CCc1nn(C)cc1NC(=O)NCc1cc(C(F)(F)F)nn1C +452096,CCc1nn(C)cc1NC(=O)NCc1cc(C(F)(F)F)nn1C,375.1398,[M+FA]-,20.0,val,CCc1nn(C)cc1NC(=O)NCc1cc(C(F)(F)F)nn1C +452097,CCc1nn(C)cc1NC(=O)NCc1cc(C(F)(F)F)nn1C,375.1398,[M+FA]-,60.0,val,CCc1nn(C)cc1NC(=O)NCc1cc(C(F)(F)F)nn1C +452098,CCc1nn(C)cc1NC(=O)NCc1cc(C(F)(F)F)nn1C,375.1398,[M+FA]-,15.0,val,CCc1nn(C)cc1NC(=O)NCc1cc(C(F)(F)F)nn1C +452099,CCc1nn(C)cc1NC(=O)NCc1cc(C(F)(F)F)nn1C,375.1398,[M+FA]-,20.0,val,CCc1nn(C)cc1NC(=O)NCc1cc(C(F)(F)F)nn1C +452100,CCc1nn(C)cc1NC(=O)NCc1cc(C(F)(F)F)nn1C,331.14887,[M+H]+,20.0,val,CCc1nn(C)cc1NC(=O)NCc1cc(C(F)(F)F)nn1C +452101,CCc1nn(C)cc1NC(=O)NCc1cc(C(F)(F)F)nn1C,331.14887,[M+H]+,20.0,val,CCc1nn(C)cc1NC(=O)NCc1cc(C(F)(F)F)nn1C +452102,CCc1nn(C)cc1NC(=O)NCc1cc(C(F)(F)F)nn1C,331.14887,[M+H]+,60.0,val,CCc1nn(C)cc1NC(=O)NCc1cc(C(F)(F)F)nn1C +452103,CCc1nn(C)cc1NC(=O)NCc1cc(C(F)(F)F)nn1C,331.14887,[M+H]+,30.0,val,CCc1nn(C)cc1NC(=O)NCc1cc(C(F)(F)F)nn1C +452104,CCc1nn(C)cc1NC(=O)NCc1cc(C(F)(F)F)nn1C,331.14887,[M+H]+,20.0,val,CCc1nn(C)cc1NC(=O)NCc1cc(C(F)(F)F)nn1C +452105,CCc1nn(C)cc1NC(=O)NCc1cc(C(F)(F)F)nn1C,331.14887,[M+H]+,60.0,val,CCc1nn(C)cc1NC(=O)NCc1cc(C(F)(F)F)nn1C +452106,CCc1nn(C)cc1NC(=O)NCc1cc(C(F)(F)F)nn1C,331.14887,[M+H]+,30.0,val,CCc1nn(C)cc1NC(=O)NCc1cc(C(F)(F)F)nn1C +452107,CCc1nn(C)cc1NC(=O)NCc1cc(C(F)(F)F)nn1C,331.14887,[M+H]+,20.0,val,CCc1nn(C)cc1NC(=O)NCc1cc(C(F)(F)F)nn1C +452108,O=C(CCn1[nH]c(=O)ccc1=O)N1CC[C@H]2C[C@@]2(O)C1,278.11463,[M-H]-,20.0,val,O=C(CCn1[nH]c(=O)ccc1=O)N1CC[C@H]2C[C@@]2(O)C1 +452109,O=C(CCn1[nH]c(=O)ccc1=O)N1CC[C@H]2C[C@@]2(O)C1,278.11463,[M-H]-,20.0,val,O=C(CCn1[nH]c(=O)ccc1=O)N1CC[C@H]2C[C@@]2(O)C1 +452110,O=C(CCn1[nH]c(=O)ccc1=O)N1CC[C@H]2C[C@@]2(O)C1,278.11463,[M-H]-,60.0,val,O=C(CCn1[nH]c(=O)ccc1=O)N1CC[C@H]2C[C@@]2(O)C1 +452111,O=C(CCn1[nH]c(=O)ccc1=O)N1CC[C@H]2C[C@@]2(O)C1,278.11463,[M-H]-,30.0,val,O=C(CCn1[nH]c(=O)ccc1=O)N1CC[C@H]2C[C@@]2(O)C1 +452112,O=C(CCn1[nH]c(=O)ccc1=O)N1CC[C@H]2C[C@@]2(O)C1,278.11463,[M-H]-,20.0,val,O=C(CCn1[nH]c(=O)ccc1=O)N1CC[C@H]2C[C@@]2(O)C1 +452113,O=C(NCC1COCCO1)c1cc(=O)[nH]c(C2CC2)n1,278.11463,[M-H]-,20.0,val,O=C(NCC1COCCO1)c1cc(=O)[nH]c(C2CC2)n1 +452114,O=C(NCC1COCCO1)c1cc(=O)[nH]c(C2CC2)n1,278.11463,[M-H]-,20.0,val,O=C(NCC1COCCO1)c1cc(=O)[nH]c(C2CC2)n1 +452115,O=C(NCC1COCCO1)c1cc(=O)[nH]c(C2CC2)n1,278.11463,[M-H]-,60.0,val,O=C(NCC1COCCO1)c1cc(=O)[nH]c(C2CC2)n1 +452116,O=C(NCC1COCCO1)c1cc(=O)[nH]c(C2CC2)n1,278.11463,[M-H]-,20.0,val,O=C(NCC1COCCO1)c1cc(=O)[nH]c(C2CC2)n1 +452117,O=C(NCC1COCCO1)c1cc(=O)[nH]c(C2CC2)n1,278.11463,[M-H]-,45.0,val,O=C(NCC1COCCO1)c1cc(=O)[nH]c(C2CC2)n1 +452118,O=C(NCC1COCCO1)c1cc(=O)[nH]c(C2CC2)n1,280.12918,[M+H]+,20.0,val,O=C(NCC1COCCO1)c1cc(=O)[nH]c(C2CC2)n1 +452119,O=C(NCC1COCCO1)c1cc(=O)[nH]c(C2CC2)n1,280.12918,[M+H]+,20.0,val,O=C(NCC1COCCO1)c1cc(=O)[nH]c(C2CC2)n1 +452120,O=C(NCC1COCCO1)c1cc(=O)[nH]c(C2CC2)n1,280.12918,[M+H]+,60.0,val,O=C(NCC1COCCO1)c1cc(=O)[nH]c(C2CC2)n1 +452121,O=C(NCC1COCCO1)c1cc(=O)[nH]c(C2CC2)n1,280.12918,[M+H]+,30.0,val,O=C(NCC1COCCO1)c1cc(=O)[nH]c(C2CC2)n1 +452122,O=C(NCC1COCCO1)c1cc(=O)[nH]c(C2CC2)n1,280.12918,[M+H]+,20.0,val,O=C(NCC1COCCO1)c1cc(=O)[nH]c(C2CC2)n1 +452123,O=C(NCCC(=O)N1CCOCC1)c1c(O)cccn1,280.12918,[M+H]+,20.0,val,O=C(NCCC(=O)N1CCOCC1)c1ncccc1O +452124,O=C(NCCC(=O)N1CCOCC1)c1c(O)cccn1,280.12918,[M+H]+,20.0,val,O=C(NCCC(=O)N1CCOCC1)c1ncccc1O +452125,O=C(NCCC(=O)N1CCOCC1)c1c(O)cccn1,280.12918,[M+H]+,60.0,val,O=C(NCCC(=O)N1CCOCC1)c1ncccc1O +452126,O=C(NCCC(=O)N1CCOCC1)c1c(O)cccn1,280.12918,[M+H]+,15.0,val,O=C(NCCC(=O)N1CCOCC1)c1ncccc1O +452127,O=C(NCCC(=O)N1CCOCC1)c1c(O)cccn1,280.12918,[M+H]+,20.0,val,O=C(NCCC(=O)N1CCOCC1)c1ncccc1O +452128,O=C(CCn1[nH]c(=O)ccc1=O)N1CC[C@H]2C[C@@]2(O)C1,280.12918,[M+H]+,20.0,val,O=C(CCn1[nH]c(=O)ccc1=O)N1CC[C@H]2C[C@@]2(O)C1 +452129,O=C(CCn1[nH]c(=O)ccc1=O)N1CC[C@H]2C[C@@]2(O)C1,280.12918,[M+H]+,20.0,val,O=C(CCn1[nH]c(=O)ccc1=O)N1CC[C@H]2C[C@@]2(O)C1 +452130,O=C(CCn1[nH]c(=O)ccc1=O)N1CC[C@H]2C[C@@]2(O)C1,280.12918,[M+H]+,60.0,val,O=C(CCn1[nH]c(=O)ccc1=O)N1CC[C@H]2C[C@@]2(O)C1 +452131,O=C(CCn1[nH]c(=O)ccc1=O)N1CC[C@H]2C[C@@]2(O)C1,280.12918,[M+H]+,30.0,val,O=C(CCn1[nH]c(=O)ccc1=O)N1CC[C@H]2C[C@@]2(O)C1 +452132,O=C(CCn1[nH]c(=O)ccc1=O)N1CC[C@H]2C[C@@]2(O)C1,280.12918,[M+H]+,20.0,val,O=C(CCn1[nH]c(=O)ccc1=O)N1CC[C@H]2C[C@@]2(O)C1 +452133,C[C@H]1CN(C(=O)c2cnc3[nH]c(=O)[nH]c3c2)CCN1S(C)(=O)=O,338.09285,[M-H]-,20.0,val,C[C@H]1CN(C(=O)c2cnc3[nH]c(=O)[nH]c3c2)CCN1S(C)(=O)=O +452134,C[C@H]1CN(C(=O)c2cnc3[nH]c(=O)[nH]c3c2)CCN1S(C)(=O)=O,338.09285,[M-H]-,20.0,val,C[C@H]1CN(C(=O)c2cnc3[nH]c(=O)[nH]c3c2)CCN1S(C)(=O)=O +452135,C[C@H]1CN(C(=O)c2cnc3[nH]c(=O)[nH]c3c2)CCN1S(C)(=O)=O,338.09285,[M-H]-,60.0,val,C[C@H]1CN(C(=O)c2cnc3[nH]c(=O)[nH]c3c2)CCN1S(C)(=O)=O +452136,C[C@H]1CN(C(=O)c2cnc3[nH]c(=O)[nH]c3c2)CCN1S(C)(=O)=O,338.09285,[M-H]-,20.0,val,C[C@H]1CN(C(=O)c2cnc3[nH]c(=O)[nH]c3c2)CCN1S(C)(=O)=O +452137,C[C@H]1CN(C(=O)c2cnc3[nH]c(=O)[nH]c3c2)CCN1S(C)(=O)=O,338.09285,[M-H]-,45.0,val,C[C@H]1CN(C(=O)c2cnc3[nH]c(=O)[nH]c3c2)CCN1S(C)(=O)=O +452138,C[C@H]1CN(C(=O)c2cnc3[nH]c(=O)[nH]c3c2)CCN1S(C)(=O)=O,338.09285,[M-H]-,60.0,val,C[C@H]1CN(C(=O)c2cnc3[nH]c(=O)[nH]c3c2)CCN1S(C)(=O)=O +452139,C[C@H]1CN(C(=O)c2cnc3[nH]c(=O)[nH]c3c2)CCN1S(C)(=O)=O,338.09285,[M-H]-,20.0,val,C[C@H]1CN(C(=O)c2cnc3[nH]c(=O)[nH]c3c2)CCN1S(C)(=O)=O +452140,C[C@H]1CN(C(=O)c2cnc3[nH]c(=O)[nH]c3c2)CCN1S(C)(=O)=O,338.09285,[M-H]-,45.0,val,C[C@H]1CN(C(=O)c2cnc3[nH]c(=O)[nH]c3c2)CCN1S(C)(=O)=O +452141,C[C@H]1CN(C(=O)c2cnc3[nH]c(=O)[nH]c3c2)CCN1S(C)(=O)=O,384.09833,[M+FA]-,20.0,val,C[C@H]1CN(C(=O)c2cnc3[nH]c(=O)[nH]c3c2)CCN1S(C)(=O)=O +452142,C[C@H]1CN(C(=O)c2cnc3[nH]c(=O)[nH]c3c2)CCN1S(C)(=O)=O,384.09833,[M+FA]-,20.0,val,C[C@H]1CN(C(=O)c2cnc3[nH]c(=O)[nH]c3c2)CCN1S(C)(=O)=O +452143,C[C@H]1CN(C(=O)c2cnc3[nH]c(=O)[nH]c3c2)CCN1S(C)(=O)=O,384.09833,[M+FA]-,60.0,val,C[C@H]1CN(C(=O)c2cnc3[nH]c(=O)[nH]c3c2)CCN1S(C)(=O)=O +452144,C[C@H]1CN(C(=O)c2cnc3[nH]c(=O)[nH]c3c2)CCN1S(C)(=O)=O,384.09833,[M+FA]-,15.0,val,C[C@H]1CN(C(=O)c2cnc3[nH]c(=O)[nH]c3c2)CCN1S(C)(=O)=O +452145,C[C@H]1CN(C(=O)c2cnc3[nH]c(=O)[nH]c3c2)CCN1S(C)(=O)=O,384.09833,[M+FA]-,20.0,val,C[C@H]1CN(C(=O)c2cnc3[nH]c(=O)[nH]c3c2)CCN1S(C)(=O)=O +452146,C[C@H]1CN(C(=O)c2cnc3[nH]c(=O)[nH]c3c2)CCN1S(C)(=O)=O,340.1074,[M+H]+,20.0,val,C[C@H]1CN(C(=O)c2cnc3[nH]c(=O)[nH]c3c2)CCN1S(C)(=O)=O +452147,C[C@H]1CN(C(=O)c2cnc3[nH]c(=O)[nH]c3c2)CCN1S(C)(=O)=O,340.1074,[M+H]+,20.0,val,C[C@H]1CN(C(=O)c2cnc3[nH]c(=O)[nH]c3c2)CCN1S(C)(=O)=O +452148,C[C@H]1CN(C(=O)c2cnc3[nH]c(=O)[nH]c3c2)CCN1S(C)(=O)=O,340.1074,[M+H]+,60.0,val,C[C@H]1CN(C(=O)c2cnc3[nH]c(=O)[nH]c3c2)CCN1S(C)(=O)=O +452149,C[C@H]1CN(C(=O)c2cnc3[nH]c(=O)[nH]c3c2)CCN1S(C)(=O)=O,340.1074,[M+H]+,30.0,val,C[C@H]1CN(C(=O)c2cnc3[nH]c(=O)[nH]c3c2)CCN1S(C)(=O)=O +452150,C[C@H]1CN(C(=O)c2cnc3[nH]c(=O)[nH]c3c2)CCN1S(C)(=O)=O,340.1074,[M+H]+,20.0,val,C[C@H]1CN(C(=O)c2cnc3[nH]c(=O)[nH]c3c2)CCN1S(C)(=O)=O +452151,CCCCOC(=O)Nc1ccc(S(=O)(=O)Nn2cnnc2)cc1,338.09285,[M-H]-,20.0,val,CCCCOC(=O)Nc1ccc(S(=O)(=O)Nn2cnnc2)cc1 +452152,CCCCOC(=O)Nc1ccc(S(=O)(=O)Nn2cnnc2)cc1,338.09285,[M-H]-,20.0,val,CCCCOC(=O)Nc1ccc(S(=O)(=O)Nn2cnnc2)cc1 +452153,CCCCOC(=O)Nc1ccc(S(=O)(=O)Nn2cnnc2)cc1,338.09285,[M-H]-,60.0,val,CCCCOC(=O)Nc1ccc(S(=O)(=O)Nn2cnnc2)cc1 +452154,CCCCOC(=O)Nc1ccc(S(=O)(=O)Nn2cnnc2)cc1,338.09285,[M-H]-,20.0,val,CCCCOC(=O)Nc1ccc(S(=O)(=O)Nn2cnnc2)cc1 +452155,CCCCOC(=O)Nc1ccc(S(=O)(=O)Nn2cnnc2)cc1,338.09285,[M-H]-,45.0,val,CCCCOC(=O)Nc1ccc(S(=O)(=O)Nn2cnnc2)cc1 +452156,CCCCOC(=O)Nc1ccc(S(=O)(=O)Nn2cnnc2)cc1,340.1074,[M+H]+,20.0,val,CCCCOC(=O)Nc1ccc(S(=O)(=O)Nn2cnnc2)cc1 +452157,CCCCOC(=O)Nc1ccc(S(=O)(=O)Nn2cnnc2)cc1,340.1074,[M+H]+,20.0,val,CCCCOC(=O)Nc1ccc(S(=O)(=O)Nn2cnnc2)cc1 +452158,CCCCOC(=O)Nc1ccc(S(=O)(=O)Nn2cnnc2)cc1,340.1074,[M+H]+,60.0,val,CCCCOC(=O)Nc1ccc(S(=O)(=O)Nn2cnnc2)cc1 +452159,CCCCOC(=O)Nc1ccc(S(=O)(=O)Nn2cnnc2)cc1,340.1074,[M+H]+,30.0,val,CCCCOC(=O)Nc1ccc(S(=O)(=O)Nn2cnnc2)cc1 +452160,CCCCOC(=O)Nc1ccc(S(=O)(=O)Nn2cnnc2)cc1,340.1074,[M+H]+,20.0,val,CCCCOC(=O)Nc1ccc(S(=O)(=O)Nn2cnnc2)cc1 +452161,CCCCOC(=O)Nc1ccc(S(=O)(=O)Nn2cnnc2)cc1,338.09285,[M-H]-,20.0,val,CCCCOC(=O)Nc1ccc(S(=O)(=O)Nn2cnnc2)cc1 +452162,CCCCOC(=O)Nc1ccc(S(=O)(=O)Nn2cnnc2)cc1,338.09285,[M-H]-,20.0,val,CCCCOC(=O)Nc1ccc(S(=O)(=O)Nn2cnnc2)cc1 +452163,CCCCOC(=O)Nc1ccc(S(=O)(=O)Nn2cnnc2)cc1,338.09285,[M-H]-,45.0,val,CCCCOC(=O)Nc1ccc(S(=O)(=O)Nn2cnnc2)cc1 +452164,CCCCOC(=O)Nc1ccc(S(=O)(=O)Nn2cnnc2)cc1,338.09285,[M-H]-,60.0,val,CCCCOC(=O)Nc1ccc(S(=O)(=O)Nn2cnnc2)cc1 +452165,CCCCOC(=O)Nc1ccc(S(=O)(=O)Nn2cnnc2)cc1,338.09285,[M-H]-,20.0,val,CCCCOC(=O)Nc1ccc(S(=O)(=O)Nn2cnnc2)cc1 +452166,CCCCOC(=O)Nc1ccc(S(=O)(=O)Nn2cnnc2)cc1,338.09285,[M-H]-,45.0,val,CCCCOC(=O)Nc1ccc(S(=O)(=O)Nn2cnnc2)cc1 +452167,CCCCOC(=O)Nc1ccc(S(=O)(=O)Nn2cnnc2)cc1,338.09285,[M-H]-,60.0,val,CCCCOC(=O)Nc1ccc(S(=O)(=O)Nn2cnnc2)cc1 +452168,CCCCOC(=O)Nc1ccc(S(=O)(=O)Nn2cnnc2)cc1,338.09285,[M-H]-,20.0,val,CCCCOC(=O)Nc1ccc(S(=O)(=O)Nn2cnnc2)cc1 +452169,CCCCOC(=O)Nc1ccc(S(=O)(=O)Nn2cnnc2)cc1,340.1074,[M+H]+,20.0,val,CCCCOC(=O)Nc1ccc(S(=O)(=O)Nn2cnnc2)cc1 +452170,CCCCOC(=O)Nc1ccc(S(=O)(=O)Nn2cnnc2)cc1,340.1074,[M+H]+,20.0,val,CCCCOC(=O)Nc1ccc(S(=O)(=O)Nn2cnnc2)cc1 +452171,CCCCOC(=O)Nc1ccc(S(=O)(=O)Nn2cnnc2)cc1,340.1074,[M+H]+,60.0,val,CCCCOC(=O)Nc1ccc(S(=O)(=O)Nn2cnnc2)cc1 +452172,CCCCOC(=O)Nc1ccc(S(=O)(=O)Nn2cnnc2)cc1,340.1074,[M+H]+,30.0,val,CCCCOC(=O)Nc1ccc(S(=O)(=O)Nn2cnnc2)cc1 +452173,CCCCOC(=O)Nc1ccc(S(=O)(=O)Nn2cnnc2)cc1,340.1074,[M+H]+,20.0,val,CCCCOC(=O)Nc1ccc(S(=O)(=O)Nn2cnnc2)cc1 +452174,CCCCOC(=O)Nc1ccc(S(=O)(=O)Nn2cnnc2)cc1,340.1074,[M+H]+,20.0,val,CCCCOC(=O)Nc1ccc(S(=O)(=O)Nn2cnnc2)cc1 +452175,CCCCOC(=O)Nc1ccc(S(=O)(=O)Nn2cnnc2)cc1,340.1074,[M+H]+,30.0,val,CCCCOC(=O)Nc1ccc(S(=O)(=O)Nn2cnnc2)cc1 +452176,CCCCOC(=O)Nc1ccc(S(=O)(=O)Nn2cnnc2)cc1,340.1074,[M+H]+,60.0,val,CCCCOC(=O)Nc1ccc(S(=O)(=O)Nn2cnnc2)cc1 +452177,O=C(O)C(c1ccccc1)C1CCNCC1,220.13321,[M+H]+,20.0,val,O=C(O)C(c1ccccc1)C1CCNCC1 +452178,O=C(O)C(c1ccccc1)C1CCNCC1,220.13321,[M+H]+,20.0,val,O=C(O)C(c1ccccc1)C1CCNCC1 +452179,O=C(O)C(c1ccccc1)C1CCNCC1,220.13321,[M+H]+,60.0,val,O=C(O)C(c1ccccc1)C1CCNCC1 +452180,O=C(O)C(c1ccccc1)C1CCNCC1,220.13321,[M+H]+,30.0,val,O=C(O)C(c1ccccc1)C1CCNCC1 +452181,O=C(O)C(c1ccccc1)C1CCNCC1,220.13321,[M+H]+,20.0,val,O=C(O)C(c1ccccc1)C1CCNCC1 +452182,O=C(O)c1cccc(CN2CCCCC2)c1,220.13321,[M+H]+,20.0,val,O=C(O)c1cccc(CN2CCCCC2)c1 +452183,O=C(O)c1cccc(CN2CCCCC2)c1,220.13321,[M+H]+,20.0,val,O=C(O)c1cccc(CN2CCCCC2)c1 +452184,O=C(O)c1cccc(CN2CCCCC2)c1,220.13321,[M+H]+,60.0,val,O=C(O)c1cccc(CN2CCCCC2)c1 +452185,O=C(O)c1cccc(CN2CCCCC2)c1,220.13321,[M+H]+,20.0,val,O=C(O)c1cccc(CN2CCCCC2)c1 +452186,O=C(O)c1cccc(CN2CCCCC2)c1,220.13321,[M+H]+,45.0,val,O=C(O)c1cccc(CN2CCCCC2)c1 +452187,O=C(O)c1cccc(CN2CCCCC2)c1,220.13321,[M+H]+,60.0,val,O=C(O)c1cccc(CN2CCCCC2)c1 +452188,O=C(O)c1cccc(CN2CCCCC2)c1,220.13321,[M+H]+,20.0,val,O=C(O)c1cccc(CN2CCCCC2)c1 +452189,O=C(O)c1cccc(CN2CCCCC2)c1,220.13321,[M+H]+,45.0,val,O=C(O)c1cccc(CN2CCCCC2)c1 +452190,Cc1ccc(C2(C(=O)O)CCNCC2)cc1,220.13321,[M+H]+,20.0,val,Cc1ccc(C2(C(=O)O)CCNCC2)cc1 +452191,Cc1ccc(C2(C(=O)O)CCNCC2)cc1,220.13321,[M+H]+,20.0,val,Cc1ccc(C2(C(=O)O)CCNCC2)cc1 +452192,Cc1ccc(C2(C(=O)O)CCNCC2)cc1,220.13321,[M+H]+,60.0,val,Cc1ccc(C2(C(=O)O)CCNCC2)cc1 +452193,Cc1ccc(C2(C(=O)O)CCNCC2)cc1,220.13321,[M+H]+,30.0,val,Cc1ccc(C2(C(=O)O)CCNCC2)cc1 +452194,Cc1ccc(C2(C(=O)O)CCNCC2)cc1,220.13321,[M+H]+,20.0,val,Cc1ccc(C2(C(=O)O)CCNCC2)cc1 +452195,Cc1ccc(C2(C(=O)O)CCNCC2)cc1,220.13321,[M+H]+,60.0,val,Cc1ccc(C2(C(=O)O)CCNCC2)cc1 +452196,Cc1ccc(C2(C(=O)O)CCNCC2)cc1,220.13321,[M+H]+,30.0,val,Cc1ccc(C2(C(=O)O)CCNCC2)cc1 +452197,Cc1ccc(C2(C(=O)O)CCNCC2)cc1,220.13321,[M+H]+,20.0,val,Cc1ccc(C2(C(=O)O)CCNCC2)cc1 +452198,Cc1cc(C2(C(=O)O)CCNCC2)ccc1,220.13321,[M+H]+,20.0,val,Cc1cccc(C2(C(=O)O)CCNCC2)c1 +452199,Cc1cc(C2(C(=O)O)CCNCC2)ccc1,220.13321,[M+H]+,20.0,val,Cc1cccc(C2(C(=O)O)CCNCC2)c1 +452200,Cc1cc(C2(C(=O)O)CCNCC2)ccc1,220.13321,[M+H]+,60.0,val,Cc1cccc(C2(C(=O)O)CCNCC2)c1 +452201,Cc1cc(C2(C(=O)O)CCNCC2)ccc1,220.13321,[M+H]+,30.0,val,Cc1cccc(C2(C(=O)O)CCNCC2)c1 +452202,Cc1cc(C2(C(=O)O)CCNCC2)ccc1,220.13321,[M+H]+,20.0,val,Cc1cccc(C2(C(=O)O)CCNCC2)c1 +452203,Cc1cc(C2(C(=O)O)CCNCC2)ccc1,220.13321,[M+H]+,60.0,val,Cc1cccc(C2(C(=O)O)CCNCC2)c1 +452204,Cc1cc(C2(C(=O)O)CCNCC2)ccc1,220.13321,[M+H]+,30.0,val,Cc1cccc(C2(C(=O)O)CCNCC2)c1 +452205,Cc1cc(C2(C(=O)O)CCNCC2)ccc1,220.13321,[M+H]+,20.0,val,Cc1cccc(C2(C(=O)O)CCNCC2)c1 +452206,CC(CC(=O)O)N1CCCc2ccccc21,219.12538,[M]+,20.0,val,CC(CC(=O)O)N1CCCc2ccccc21 +452207,CC(CC(=O)O)N1CCCc2ccccc21,219.12538,[M]+,20.0,val,CC(CC(=O)O)N1CCCc2ccccc21 +452208,CC(CC(=O)O)N1CCCc2ccccc21,219.12538,[M]+,60.0,val,CC(CC(=O)O)N1CCCc2ccccc21 +452209,CC(CC(=O)O)N1CCCc2ccccc21,219.12538,[M]+,30.0,val,CC(CC(=O)O)N1CCCc2ccccc21 +452210,CC(CC(=O)O)N1CCCc2ccccc21,219.12538,[M]+,20.0,val,CC(CC(=O)O)N1CCCc2ccccc21 +452211,CC(CC(=O)O)N1CCCc2ccccc21,220.13321,[M+H]+,20.0,val,CC(CC(=O)O)N1CCCc2ccccc21 +452212,CC(CC(=O)O)N1CCCc2ccccc21,220.13321,[M+H]+,20.0,val,CC(CC(=O)O)N1CCCc2ccccc21 +452213,CC(CC(=O)O)N1CCCc2ccccc21,220.13321,[M+H]+,60.0,val,CC(CC(=O)O)N1CCCc2ccccc21 +452214,CC(CC(=O)O)N1CCCc2ccccc21,220.13321,[M+H]+,30.0,val,CC(CC(=O)O)N1CCCc2ccccc21 +452215,CC(CC(=O)O)N1CCCc2ccccc21,220.13321,[M+H]+,20.0,val,CC(CC(=O)O)N1CCCc2ccccc21 +452216,CC(CC(=O)O)N1CCCc2ccccc21,220.13321,[M+H]+,60.0,val,CC(CC(=O)O)N1CCCc2ccccc21 +452217,CC(CC(=O)O)N1CCCc2ccccc21,220.13321,[M+H]+,30.0,val,CC(CC(=O)O)N1CCCc2ccccc21 +452218,CC(CC(=O)O)N1CCCc2ccccc21,220.13321,[M+H]+,20.0,val,CC(CC(=O)O)N1CCCc2ccccc21 +452219,O=C(O)c1ccc(CN2CCCCC2)cc1,220.13321,[M+H]+,20.0,val,O=C(O)c1ccc(CN2CCCCC2)cc1 +452220,O=C(O)c1ccc(CN2CCCCC2)cc1,220.13321,[M+H]+,20.0,val,O=C(O)c1ccc(CN2CCCCC2)cc1 +452221,O=C(O)c1ccc(CN2CCCCC2)cc1,220.13321,[M+H]+,60.0,val,O=C(O)c1ccc(CN2CCCCC2)cc1 +452222,O=C(O)c1ccc(CN2CCCCC2)cc1,220.13321,[M+H]+,20.0,val,O=C(O)c1ccc(CN2CCCCC2)cc1 +452223,O=C(O)c1ccc(CN2CCCCC2)cc1,220.13321,[M+H]+,45.0,val,O=C(O)c1ccc(CN2CCCCC2)cc1 +452224,O=C(O)c1ccc(CN2CCCCC2)cc1,220.13321,[M+H]+,60.0,val,O=C(O)c1ccc(CN2CCCCC2)cc1 +452225,O=C(O)c1ccc(CN2CCCCC2)cc1,220.13321,[M+H]+,20.0,val,O=C(O)c1ccc(CN2CCCCC2)cc1 +452226,O=C(O)c1ccc(CN2CCCCC2)cc1,220.13321,[M+H]+,45.0,val,O=C(O)c1ccc(CN2CCCCC2)cc1 +452227,CN1CCC(c2ccccc2)CC1C(=O)O,220.13321,[M+H]+,20.0,val,CN1CCC(c2ccccc2)CC1C(=O)O +452228,CN1CCC(c2ccccc2)CC1C(=O)O,220.13321,[M+H]+,20.0,val,CN1CCC(c2ccccc2)CC1C(=O)O +452229,CN1CCC(c2ccccc2)CC1C(=O)O,220.13321,[M+H]+,60.0,val,CN1CCC(c2ccccc2)CC1C(=O)O +452230,CN1CCC(c2ccccc2)CC1C(=O)O,220.13321,[M+H]+,30.0,val,CN1CCC(c2ccccc2)CC1C(=O)O +452231,CN1CCC(c2ccccc2)CC1C(=O)O,220.13321,[M+H]+,20.0,val,CN1CCC(c2ccccc2)CC1C(=O)O +452232,CN1CCC(c2ccccc2)CC1C(=O)O,220.13321,[M+H]+,60.0,val,CN1CCC(c2ccccc2)CC1C(=O)O +452233,CN1CCC(c2ccccc2)CC1C(=O)O,220.13321,[M+H]+,30.0,val,CN1CCC(c2ccccc2)CC1C(=O)O +452234,CN1CCC(c2ccccc2)CC1C(=O)O,220.13321,[M+H]+,20.0,val,CN1CCC(c2ccccc2)CC1C(=O)O +452235,CC1(C)CCC(N)(C(=O)O)c2ccccc21,220.13321,[M+H]+,20.0,val,CC1(C)CCC(N)(C(=O)O)c2ccccc21 +452236,CC1(C)CCC(N)(C(=O)O)c2ccccc21,220.13321,[M+H]+,20.0,val,CC1(C)CCC(N)(C(=O)O)c2ccccc21 +452237,CC1(C)CCC(N)(C(=O)O)c2ccccc21,220.13321,[M+H]+,15.0,val,CC1(C)CCC(N)(C(=O)O)c2ccccc21 +452238,CC1(C)CCC(N)(C(=O)O)c2ccccc21,220.13321,[M+H]+,60.0,val,CC1(C)CCC(N)(C(=O)O)c2ccccc21 +452239,CC1(C)CCC(N)(C(=O)O)c2ccccc21,220.13321,[M+H]+,30.0,val,CC1(C)CCC(N)(C(=O)O)c2ccccc21 +452240,CC1(C)CCC(N)(C(=O)O)c2ccccc21,220.13321,[M+H]+,20.0,val,CC1(C)CCC(N)(C(=O)O)c2ccccc21 +452241,CC1(C)CCC(N)(C(=O)O)c2ccccc21,220.13321,[M+H]+,60.0,val,CC1(C)CCC(N)(C(=O)O)c2ccccc21 +452242,CC1(C)CCC(N)(C(=O)O)c2ccccc21,220.13321,[M+H]+,20.0,val,CC1(C)CCC(N)(C(=O)O)c2ccccc21 +452243,CC(C)C1CC(N)(C(=O)O)c2ccccc21,220.13321,[M+H]+,20.0,val,CC(C)C1CC(N)(C(=O)O)c2ccccc21 +452244,CC(C)C1CC(N)(C(=O)O)c2ccccc21,220.13321,[M+H]+,20.0,val,CC(C)C1CC(N)(C(=O)O)c2ccccc21 +452245,CC(C)C1CC(N)(C(=O)O)c2ccccc21,220.13321,[M+H]+,60.0,val,CC(C)C1CC(N)(C(=O)O)c2ccccc21 +452246,CC(C)C1CC(N)(C(=O)O)c2ccccc21,220.13321,[M+H]+,15.0,val,CC(C)C1CC(N)(C(=O)O)c2ccccc21 +452247,CC(C)C1CC(N)(C(=O)O)c2ccccc21,220.13321,[M+H]+,20.0,val,CC(C)C1CC(N)(C(=O)O)c2ccccc21 +452248,CN1CCC[C@H]1COC(=O)c1ccccc1,220.13321,[M+H]+,20.0,val,CN1CCC[C@H]1COC(=O)c1ccccc1 +452249,CN1CCC[C@H]1COC(=O)c1ccccc1,220.13321,[M+H]+,20.0,val,CN1CCC[C@H]1COC(=O)c1ccccc1 +452250,CN1CCC[C@H]1COC(=O)c1ccccc1,220.13321,[M+H]+,60.0,val,CN1CCC[C@H]1COC(=O)c1ccccc1 +452251,CN1CCC[C@H]1COC(=O)c1ccccc1,220.13321,[M+H]+,30.0,val,CN1CCC[C@H]1COC(=O)c1ccccc1 +452252,CN1CCC[C@H]1COC(=O)c1ccccc1,220.13321,[M+H]+,20.0,val,CN1CCC[C@H]1COC(=O)c1ccccc1 +452253,C=C(C)CNc1ccc(C(C)C(=O)O)cc1,220.13321,[M+H]+,20.0,val,C=C(C)CNc1ccc(C(C)C(=O)O)cc1 +452254,C=C(C)CNc1ccc(C(C)C(=O)O)cc1,220.13321,[M+H]+,20.0,val,C=C(C)CNc1ccc(C(C)C(=O)O)cc1 +452255,C=C(C)CNc1ccc(C(C)C(=O)O)cc1,220.13321,[M+H]+,60.0,val,C=C(C)CNc1ccc(C(C)C(=O)O)cc1 +452256,C=C(C)CNc1ccc(C(C)C(=O)O)cc1,220.13321,[M+H]+,30.0,val,C=C(C)CNc1ccc(C(C)C(=O)O)cc1 +452257,C=C(C)CNc1ccc(C(C)C(=O)O)cc1,220.13321,[M+H]+,20.0,val,C=C(C)CNc1ccc(C(C)C(=O)O)cc1 +452258,COC(=O)c1cccc(C2CCNCC2)c1,220.13321,[M+H]+,20.0,val,COC(=O)c1cccc(C2CCNCC2)c1 +452259,COC(=O)c1cccc(C2CCNCC2)c1,220.13321,[M+H]+,20.0,val,COC(=O)c1cccc(C2CCNCC2)c1 +452260,COC(=O)c1cccc(C2CCNCC2)c1,220.13321,[M+H]+,45.0,val,COC(=O)c1cccc(C2CCNCC2)c1 +452261,COC(=O)c1cccc(C2CCNCC2)c1,220.13321,[M+H]+,60.0,val,COC(=O)c1cccc(C2CCNCC2)c1 +452262,COC(=O)c1cccc(C2CCNCC2)c1,220.13321,[M+H]+,20.0,val,COC(=O)c1cccc(C2CCNCC2)c1 +452263,COC(=O)c1cccc(C2CCNCC2)c1,220.13321,[M+H]+,20.0,val,COC(=O)c1cccc(C2CCNCC2)c1 +452264,COC(=O)c1cccc(C2CCNCC2)c1,220.13321,[M+H]+,45.0,val,COC(=O)c1cccc(C2CCNCC2)c1 +452265,COC(=O)c1cccc(C2CCNCC2)c1,220.13321,[M+H]+,60.0,val,COC(=O)c1cccc(C2CCNCC2)c1 +452266,COC(=O)c1ccc(C2CCNCC2)cc1,220.13321,[M+H]+,20.0,val,COC(=O)c1ccc(C2CCNCC2)cc1 +452267,COC(=O)c1ccc(C2CCNCC2)cc1,220.13321,[M+H]+,20.0,val,COC(=O)c1ccc(C2CCNCC2)cc1 +452268,COC(=O)c1ccc(C2CCNCC2)cc1,220.13321,[M+H]+,45.0,val,COC(=O)c1ccc(C2CCNCC2)cc1 +452269,COC(=O)c1ccc(C2CCNCC2)cc1,220.13321,[M+H]+,60.0,val,COC(=O)c1ccc(C2CCNCC2)cc1 +452270,COC(=O)c1ccc(C2CCNCC2)cc1,220.13321,[M+H]+,20.0,val,COC(=O)c1ccc(C2CCNCC2)cc1 +452271,COC(=O)c1ccc(C2CCNCC2)cc1,220.13321,[M+H]+,20.0,val,COC(=O)c1ccc(C2CCNCC2)cc1 +452272,COC(=O)c1ccc(C2CCNCC2)cc1,220.13321,[M+H]+,45.0,val,COC(=O)c1ccc(C2CCNCC2)cc1 +452273,COC(=O)c1ccc(C2CCNCC2)cc1,220.13321,[M+H]+,60.0,val,COC(=O)c1ccc(C2CCNCC2)cc1 +452274,COc1ccc(C(=O)C2CCNCC2)cc1,202.12265,[M+H-H2O]+,20.0,val,COc1ccc(C(=O)C2CCNCC2)cc1 +452275,COc1ccc(C(=O)C2CCNCC2)cc1,202.12265,[M+H-H2O]+,20.0,val,COc1ccc(C(=O)C2CCNCC2)cc1 +452276,COc1ccc(C(=O)C2CCNCC2)cc1,202.12265,[M+H-H2O]+,60.0,val,COc1ccc(C(=O)C2CCNCC2)cc1 +452277,COc1ccc(C(=O)C2CCNCC2)cc1,202.12265,[M+H-H2O]+,30.0,val,COc1ccc(C(=O)C2CCNCC2)cc1 +452278,COc1ccc(C(=O)C2CCNCC2)cc1,202.12265,[M+H-H2O]+,20.0,val,COc1ccc(C(=O)C2CCNCC2)cc1 +452279,COc1ccc(C(=O)C2CCNCC2)cc1,220.13321,[M+H]+,20.0,val,COc1ccc(C(=O)C2CCNCC2)cc1 +452280,COc1ccc(C(=O)C2CCNCC2)cc1,220.13321,[M+H]+,20.0,val,COc1ccc(C(=O)C2CCNCC2)cc1 +452281,COc1ccc(C(=O)C2CCNCC2)cc1,220.13321,[M+H]+,45.0,val,COc1ccc(C(=O)C2CCNCC2)cc1 +452282,COc1ccc(C(=O)C2CCNCC2)cc1,220.13321,[M+H]+,60.0,val,COc1ccc(C(=O)C2CCNCC2)cc1 +452283,COc1ccc(C(=O)C2CCNCC2)cc1,220.13321,[M+H]+,20.0,val,COc1ccc(C(=O)C2CCNCC2)cc1 +452284,COc1ccc(C(=O)C2CCNCC2)cc1,220.13321,[M+H]+,45.0,val,COc1ccc(C(=O)C2CCNCC2)cc1 +452285,COc1ccc(C(=O)C2CCNCC2)cc1,220.13321,[M+H]+,20.0,val,COc1ccc(C(=O)C2CCNCC2)cc1 +452286,COc1ccc(C(=O)C2CCNCC2)cc1,220.13321,[M+H]+,60.0,val,COc1ccc(C(=O)C2CCNCC2)cc1 +452287,CCOCC1CCN(C(=O)Nc2c(Br)cncc2)C1,328.06552,[M+H]+,20.0,val,CCOCC1CCN(C(=O)Nc2ccncc2Br)C1 +452288,CCOCC1CCN(C(=O)Nc2c(Br)cncc2)C1,328.06552,[M+H]+,20.0,val,CCOCC1CCN(C(=O)Nc2ccncc2Br)C1 +452289,CCOCC1CCN(C(=O)Nc2c(Br)cncc2)C1,328.06552,[M+H]+,60.0,val,CCOCC1CCN(C(=O)Nc2ccncc2Br)C1 +452290,CCOCC1CCN(C(=O)Nc2c(Br)cncc2)C1,328.06552,[M+H]+,30.0,val,CCOCC1CCN(C(=O)Nc2ccncc2Br)C1 +452291,CCOCC1CCN(C(=O)Nc2c(Br)cncc2)C1,328.06552,[M+H]+,20.0,val,CCOCC1CCN(C(=O)Nc2ccncc2Br)C1 +452292,CCOCC1CCN(C(=O)Nc2c(Br)cncc2)C1,328.06552,[M+H]+,60.0,val,CCOCC1CCN(C(=O)Nc2ccncc2Br)C1 +452293,CCOCC1CCN(C(=O)Nc2c(Br)cncc2)C1,328.06552,[M+H]+,30.0,val,CCOCC1CCN(C(=O)Nc2ccncc2Br)C1 +452294,CCOCC1CCN(C(=O)Nc2c(Br)cncc2)C1,328.06552,[M+H]+,20.0,val,CCOCC1CCN(C(=O)Nc2ccncc2Br)C1 +452295,Cn1cccc(C(=O)NCC2(O)CSCCSC2)c1=O,297.0726,[M+H-H2O]+,30.0,val,Cn1cccc(C(=O)NCC2(O)CSCCSC2)c1=O +452296,Cn1cccc(C(=O)NCC2(O)CSCCSC2)c1=O,297.0726,[M+H-H2O]+,30.0,val,Cn1cccc(C(=O)NCC2(O)CSCCSC2)c1=O +452297,Cn1cccc(C(=O)NCC2(O)CSCCSC2)c1=O,297.0726,[M+H-H2O]+,20.0,val,Cn1cccc(C(=O)NCC2(O)CSCCSC2)c1=O +452298,Cn1cccc(C(=O)NCC2(O)CSCCSC2)c1=O,297.0726,[M+H-H2O]+,60.0,val,Cn1cccc(C(=O)NCC2(O)CSCCSC2)c1=O +452299,Cn1cccc(C(=O)NCC2(O)CSCCSC2)c1=O,297.0726,[M+H-H2O]+,30.0,val,Cn1cccc(C(=O)NCC2(O)CSCCSC2)c1=O +452300,Cn1cccc(C(=O)NCC2(O)CSCCSC2)c1=O,315.08316,[M+H]+,20.0,val,Cn1cccc(C(=O)NCC2(O)CSCCSC2)c1=O +452301,Cn1cccc(C(=O)NCC2(O)CSCCSC2)c1=O,315.08316,[M+H]+,20.0,val,Cn1cccc(C(=O)NCC2(O)CSCCSC2)c1=O +452302,Cn1cccc(C(=O)NCC2(O)CSCCSC2)c1=O,315.08316,[M+H]+,60.0,val,Cn1cccc(C(=O)NCC2(O)CSCCSC2)c1=O +452303,Cn1cccc(C(=O)NCC2(O)CSCCSC2)c1=O,315.08316,[M+H]+,15.0,val,Cn1cccc(C(=O)NCC2(O)CSCCSC2)c1=O +452304,Cn1cccc(C(=O)NCC2(O)CSCCSC2)c1=O,315.08316,[M+H]+,20.0,val,Cn1cccc(C(=O)NCC2(O)CSCCSC2)c1=O +452305,COCC(C)(CC(=O)O)NC(=O)c1cn(C)c(=O)cc1,281.1143,[M-H]-,20.0,val,COCC(C)(CC(=O)O)NC(=O)c1ccc(=O)n(C)c1 +452306,COCC(C)(CC(=O)O)NC(=O)c1cn(C)c(=O)cc1,281.1143,[M-H]-,20.0,val,COCC(C)(CC(=O)O)NC(=O)c1ccc(=O)n(C)c1 +452307,COCC(C)(CC(=O)O)NC(=O)c1cn(C)c(=O)cc1,281.1143,[M-H]-,60.0,val,COCC(C)(CC(=O)O)NC(=O)c1ccc(=O)n(C)c1 +452308,COCC(C)(CC(=O)O)NC(=O)c1cn(C)c(=O)cc1,281.1143,[M-H]-,30.0,val,COCC(C)(CC(=O)O)NC(=O)c1ccc(=O)n(C)c1 +452309,COCC(C)(CC(=O)O)NC(=O)c1cn(C)c(=O)cc1,281.1143,[M-H]-,20.0,val,COCC(C)(CC(=O)O)NC(=O)c1ccc(=O)n(C)c1 +452310,COCC(C)(CC(=O)O)NC(=O)c1cn(C)c(=O)cc1,281.1143,[M-H]-,60.0,val,COCC(C)(CC(=O)O)NC(=O)c1ccc(=O)n(C)c1 +452311,COCC(C)(CC(=O)O)NC(=O)c1cn(C)c(=O)cc1,281.1143,[M-H]-,30.0,val,COCC(C)(CC(=O)O)NC(=O)c1ccc(=O)n(C)c1 +452312,COCC(C)(CC(=O)O)NC(=O)c1cn(C)c(=O)cc1,281.1143,[M-H]-,20.0,val,COCC(C)(CC(=O)O)NC(=O)c1ccc(=O)n(C)c1 +452313,CC(C)C(=O)N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1,317.09097,[M+Cl]-,20.0,val,CC(C)C(=O)N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1 +452314,CC(C)C(=O)N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1,317.09097,[M+Cl]-,20.0,val,CC(C)C(=O)N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1 +452315,CC(C)C(=O)N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1,317.09097,[M+Cl]-,60.0,val,CC(C)C(=O)N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1 +452316,CC(C)C(=O)N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1,317.09097,[M+Cl]-,15.0,val,CC(C)C(=O)N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1 +452317,CC(C)C(=O)N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1,317.09097,[M+Cl]-,20.0,val,CC(C)C(=O)N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1 +452318,CC(C)C(=O)N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1,327.11977,[M+FA]-,20.0,val,CC(C)C(=O)N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1 +452319,CC(C)C(=O)N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1,327.11977,[M+FA]-,20.0,val,CC(C)C(=O)N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1 +452320,CC(C)C(=O)N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1,327.11977,[M+FA]-,60.0,val,CC(C)C(=O)N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1 +452321,CC(C)C(=O)N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1,327.11977,[M+FA]-,15.0,val,CC(C)C(=O)N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1 +452322,CC(C)C(=O)N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1,327.11977,[M+FA]-,20.0,val,CC(C)C(=O)N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1 +452323,CC(C)C(=O)N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1,283.12885,[M+H]+,20.0,val,CC(C)C(=O)N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1 +452324,CC(C)C(=O)N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1,283.12885,[M+H]+,20.0,val,CC(C)C(=O)N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1 +452325,CC(C)C(=O)N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1,283.12885,[M+H]+,60.0,val,CC(C)C(=O)N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1 +452326,CC(C)C(=O)N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1,283.12885,[M+H]+,15.0,val,CC(C)C(=O)N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1 +452327,CC(C)C(=O)N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1,283.12885,[M+H]+,20.0,val,CC(C)C(=O)N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1 +452328,COCC(C)(CC(=O)O)NC(=O)c1cn(C)c(=O)cc1,283.12885,[M+H]+,20.0,val,COCC(C)(CC(=O)O)NC(=O)c1ccc(=O)n(C)c1 +452329,COCC(C)(CC(=O)O)NC(=O)c1cn(C)c(=O)cc1,283.12885,[M+H]+,20.0,val,COCC(C)(CC(=O)O)NC(=O)c1ccc(=O)n(C)c1 +452330,COCC(C)(CC(=O)O)NC(=O)c1cn(C)c(=O)cc1,283.12885,[M+H]+,60.0,val,COCC(C)(CC(=O)O)NC(=O)c1ccc(=O)n(C)c1 +452331,COCC(C)(CC(=O)O)NC(=O)c1cn(C)c(=O)cc1,283.12885,[M+H]+,15.0,val,COCC(C)(CC(=O)O)NC(=O)c1ccc(=O)n(C)c1 +452332,COCC(C)(CC(=O)O)NC(=O)c1cn(C)c(=O)cc1,283.12885,[M+H]+,20.0,val,COCC(C)(CC(=O)O)NC(=O)c1ccc(=O)n(C)c1 +452333,NC(=O)NC(=O)CCN1CCN(C(=O)c2cscc2)CC1,309.10269,[M-H]-,20.0,val,NC(=O)NC(=O)CCN1CCN(C(=O)c2ccsc2)CC1 +452334,NC(=O)NC(=O)CCN1CCN(C(=O)c2cscc2)CC1,309.10269,[M-H]-,20.0,val,NC(=O)NC(=O)CCN1CCN(C(=O)c2ccsc2)CC1 +452335,NC(=O)NC(=O)CCN1CCN(C(=O)c2cscc2)CC1,309.10269,[M-H]-,60.0,val,NC(=O)NC(=O)CCN1CCN(C(=O)c2ccsc2)CC1 +452336,NC(=O)NC(=O)CCN1CCN(C(=O)c2cscc2)CC1,309.10269,[M-H]-,30.0,val,NC(=O)NC(=O)CCN1CCN(C(=O)c2ccsc2)CC1 +452337,NC(=O)NC(=O)CCN1CCN(C(=O)c2cscc2)CC1,309.10269,[M-H]-,20.0,val,NC(=O)NC(=O)CCN1CCN(C(=O)c2ccsc2)CC1 +452338,NC(=O)NC(=O)CCN1CCN(C(=O)c2cscc2)CC1,311.11724,[M+H]+,20.0,val,NC(=O)NC(=O)CCN1CCN(C(=O)c2ccsc2)CC1 +452339,NC(=O)NC(=O)CCN1CCN(C(=O)c2cscc2)CC1,311.11724,[M+H]+,20.0,val,NC(=O)NC(=O)CCN1CCN(C(=O)c2ccsc2)CC1 +452340,NC(=O)NC(=O)CCN1CCN(C(=O)c2cscc2)CC1,311.11724,[M+H]+,60.0,val,NC(=O)NC(=O)CCN1CCN(C(=O)c2ccsc2)CC1 +452341,NC(=O)NC(=O)CCN1CCN(C(=O)c2cscc2)CC1,311.11724,[M+H]+,15.0,val,NC(=O)NC(=O)CCN1CCN(C(=O)c2ccsc2)CC1 +452342,NC(=O)NC(=O)CCN1CCN(C(=O)c2cscc2)CC1,311.11724,[M+H]+,20.0,val,NC(=O)NC(=O)CCN1CCN(C(=O)c2ccsc2)CC1 +452343,CCC(C)NC(=O)Cn1ncc2c(c1=O)N(C)C(=O)CS2,309.10269,[M-H]-,20.0,val,CCC(C)NC(=O)Cn1ncc2c(c1=O)N(C)C(=O)CS2 +452344,CCC(C)NC(=O)Cn1ncc2c(c1=O)N(C)C(=O)CS2,309.10269,[M-H]-,30.0,val,CCC(C)NC(=O)Cn1ncc2c(c1=O)N(C)C(=O)CS2 +452345,CCC(C)NC(=O)Cn1ncc2c(c1=O)N(C)C(=O)CS2,355.10816,[M+FA]-,15.0,val,CCC(C)NC(=O)Cn1ncc2c(c1=O)N(C)C(=O)CS2 +452346,CCC(C)NC(=O)Cn1ncc2c(c1=O)N(C)C(=O)CS2,355.10816,[M+FA]-,15.0,val,CCC(C)NC(=O)Cn1ncc2c(c1=O)N(C)C(=O)CS2 +452347,CCC(C)NC(=O)Cn1ncc2c(c1=O)N(C)C(=O)CS2,355.10816,[M+FA]-,20.0,val,CCC(C)NC(=O)Cn1ncc2c(c1=O)N(C)C(=O)CS2 +452348,CCC(C)NC(=O)Cn1ncc2c(c1=O)N(C)C(=O)CS2,355.10816,[M+FA]-,60.0,val,CCC(C)NC(=O)Cn1ncc2c(c1=O)N(C)C(=O)CS2 +452349,CCC(C)NC(=O)Cn1ncc2c(c1=O)N(C)C(=O)CS2,355.10816,[M+FA]-,15.0,val,CCC(C)NC(=O)Cn1ncc2c(c1=O)N(C)C(=O)CS2 +452350,CCC(C)NC(=O)Cn1ncc2c(c1=O)N(C)C(=O)CS2,311.11724,[M+H]+,20.0,val,CCC(C)NC(=O)Cn1ncc2c(c1=O)N(C)C(=O)CS2 +452351,CCC(C)NC(=O)Cn1ncc2c(c1=O)N(C)C(=O)CS2,311.11724,[M+H]+,20.0,val,CCC(C)NC(=O)Cn1ncc2c(c1=O)N(C)C(=O)CS2 +452352,CCC(C)NC(=O)Cn1ncc2c(c1=O)N(C)C(=O)CS2,311.11724,[M+H]+,60.0,val,CCC(C)NC(=O)Cn1ncc2c(c1=O)N(C)C(=O)CS2 +452353,CCC(C)NC(=O)Cn1ncc2c(c1=O)N(C)C(=O)CS2,311.11724,[M+H]+,15.0,val,CCC(C)NC(=O)Cn1ncc2c(c1=O)N(C)C(=O)CS2 +452354,CCC(C)NC(=O)Cn1ncc2c(c1=O)N(C)C(=O)CS2,311.11724,[M+H]+,20.0,val,CCC(C)NC(=O)Cn1ncc2c(c1=O)N(C)C(=O)CS2 +452355,O=C(NC1CCOCC1)N1CCN(c2nccs2)C(=O)C1,309.10269,[M-H]-,20.0,val,O=C(NC1CCOCC1)N1CCN(c2nccs2)C(=O)C1 +452356,O=C(NC1CCOCC1)N1CCN(c2nccs2)C(=O)C1,309.10269,[M-H]-,20.0,val,O=C(NC1CCOCC1)N1CCN(c2nccs2)C(=O)C1 +452357,O=C(NC1CCOCC1)N1CCN(c2nccs2)C(=O)C1,309.10269,[M-H]-,60.0,val,O=C(NC1CCOCC1)N1CCN(c2nccs2)C(=O)C1 +452358,O=C(NC1CCOCC1)N1CCN(c2nccs2)C(=O)C1,309.10269,[M-H]-,30.0,val,O=C(NC1CCOCC1)N1CCN(c2nccs2)C(=O)C1 +452359,O=C(NC1CCOCC1)N1CCN(c2nccs2)C(=O)C1,309.10269,[M-H]-,20.0,val,O=C(NC1CCOCC1)N1CCN(c2nccs2)C(=O)C1 +452360,CCC(C)NC(=O)Cn1ncc2c(c1=O)N(C)C(=O)CS2,355.10816,[M+FA]-,20.0,val,CCC(C)NC(=O)Cn1ncc2c(c1=O)N(C)C(=O)CS2 +452361,CCC(C)NC(=O)Cn1ncc2c(c1=O)N(C)C(=O)CS2,355.10816,[M+FA]-,20.0,val,CCC(C)NC(=O)Cn1ncc2c(c1=O)N(C)C(=O)CS2 +452362,CCC(C)NC(=O)Cn1ncc2c(c1=O)N(C)C(=O)CS2,355.10816,[M+FA]-,60.0,val,CCC(C)NC(=O)Cn1ncc2c(c1=O)N(C)C(=O)CS2 +452363,CCC(C)NC(=O)Cn1ncc2c(c1=O)N(C)C(=O)CS2,355.10816,[M+FA]-,15.0,val,CCC(C)NC(=O)Cn1ncc2c(c1=O)N(C)C(=O)CS2 +452364,CCC(C)NC(=O)Cn1ncc2c(c1=O)N(C)C(=O)CS2,355.10816,[M+FA]-,20.0,val,CCC(C)NC(=O)Cn1ncc2c(c1=O)N(C)C(=O)CS2 +452365,O=S(=O)(NCCn1cc(-c2ccoc2)cn1)N1CCCC1,309.10269,[M-H]-,20.0,val,O=S(=O)(NCCn1cc(-c2ccoc2)cn1)N1CCCC1 +452366,O=S(=O)(NCCn1cc(-c2ccoc2)cn1)N1CCCC1,309.10269,[M-H]-,20.0,val,O=S(=O)(NCCn1cc(-c2ccoc2)cn1)N1CCCC1 +452367,O=S(=O)(NCCn1cc(-c2ccoc2)cn1)N1CCCC1,309.10269,[M-H]-,60.0,val,O=S(=O)(NCCn1cc(-c2ccoc2)cn1)N1CCCC1 +452368,O=S(=O)(NCCn1cc(-c2ccoc2)cn1)N1CCCC1,309.10269,[M-H]-,30.0,val,O=S(=O)(NCCn1cc(-c2ccoc2)cn1)N1CCCC1 +452369,O=S(=O)(NCCn1cc(-c2ccoc2)cn1)N1CCCC1,309.10269,[M-H]-,20.0,val,O=S(=O)(NCCn1cc(-c2ccoc2)cn1)N1CCCC1 +452370,O=C(NC1CCOCC1)N1CCN(c2nccs2)C(=O)C1,311.11724,[M+H]+,20.0,val,O=C(NC1CCOCC1)N1CCN(c2nccs2)C(=O)C1 +452371,O=C(NC1CCOCC1)N1CCN(c2nccs2)C(=O)C1,311.11724,[M+H]+,20.0,val,O=C(NC1CCOCC1)N1CCN(c2nccs2)C(=O)C1 +452372,O=C(NC1CCOCC1)N1CCN(c2nccs2)C(=O)C1,311.11724,[M+H]+,60.0,val,O=C(NC1CCOCC1)N1CCN(c2nccs2)C(=O)C1 +452373,O=C(NC1CCOCC1)N1CCN(c2nccs2)C(=O)C1,311.11724,[M+H]+,30.0,val,O=C(NC1CCOCC1)N1CCN(c2nccs2)C(=O)C1 +452374,O=C(NC1CCOCC1)N1CCN(c2nccs2)C(=O)C1,311.11724,[M+H]+,20.0,val,O=C(NC1CCOCC1)N1CCN(c2nccs2)C(=O)C1 +452375,CCC(C)NC(=O)Cn1ncc2c(c1=O)N(C)C(=O)CS2,311.11724,[M+H]+,20.0,val,CCC(C)NC(=O)Cn1ncc2c(c1=O)N(C)C(=O)CS2 +452376,CCC(C)NC(=O)Cn1ncc2c(c1=O)N(C)C(=O)CS2,311.11724,[M+H]+,20.0,val,CCC(C)NC(=O)Cn1ncc2c(c1=O)N(C)C(=O)CS2 +452377,CCC(C)NC(=O)Cn1ncc2c(c1=O)N(C)C(=O)CS2,311.11724,[M+H]+,60.0,val,CCC(C)NC(=O)Cn1ncc2c(c1=O)N(C)C(=O)CS2 +452378,CCC(C)NC(=O)Cn1ncc2c(c1=O)N(C)C(=O)CS2,311.11724,[M+H]+,15.0,val,CCC(C)NC(=O)Cn1ncc2c(c1=O)N(C)C(=O)CS2 +452379,CCC(C)NC(=O)Cn1ncc2c(c1=O)N(C)C(=O)CS2,311.11724,[M+H]+,20.0,val,CCC(C)NC(=O)Cn1ncc2c(c1=O)N(C)C(=O)CS2 +452380,O=S(=O)(NCCn1cc(-c2ccoc2)cn1)N1CCCC1,311.11724,[M+H]+,20.0,val,O=S(=O)(NCCn1cc(-c2ccoc2)cn1)N1CCCC1 +452381,O=S(=O)(NCCn1cc(-c2ccoc2)cn1)N1CCCC1,311.11724,[M+H]+,20.0,val,O=S(=O)(NCCn1cc(-c2ccoc2)cn1)N1CCCC1 +452382,O=S(=O)(NCCn1cc(-c2ccoc2)cn1)N1CCCC1,311.11724,[M+H]+,60.0,val,O=S(=O)(NCCn1cc(-c2ccoc2)cn1)N1CCCC1 +452383,O=S(=O)(NCCn1cc(-c2ccoc2)cn1)N1CCCC1,311.11724,[M+H]+,30.0,val,O=S(=O)(NCCn1cc(-c2ccoc2)cn1)N1CCCC1 +452384,O=S(=O)(NCCn1cc(-c2ccoc2)cn1)N1CCCC1,311.11724,[M+H]+,20.0,val,O=S(=O)(NCCn1cc(-c2ccoc2)cn1)N1CCCC1 +452385,O=S(=O)(NCCn1cc(-c2ccoc2)cn1)N1CCCC1,311.11724,[M+H]+,60.0,val,O=S(=O)(NCCn1cc(-c2ccoc2)cn1)N1CCCC1 +452386,O=S(=O)(NCCn1cc(-c2ccoc2)cn1)N1CCCC1,311.11724,[M+H]+,20.0,val,O=S(=O)(NCCn1cc(-c2ccoc2)cn1)N1CCCC1 +452387,Cc1nn(C)c(C)c1S(=O)(=O)NC1CN(c2cnccn2)C1,321.11392,[M-H]-,20.0,val,Cc1nn(C)c(C)c1S(=O)(=O)NC1CN(c2cnccn2)C1 +452388,Cc1nn(C)c(C)c1S(=O)(=O)NC1CN(c2cnccn2)C1,321.11392,[M-H]-,20.0,val,Cc1nn(C)c(C)c1S(=O)(=O)NC1CN(c2cnccn2)C1 +452389,Cc1nn(C)c(C)c1S(=O)(=O)NC1CN(c2cnccn2)C1,321.11392,[M-H]-,60.0,val,Cc1nn(C)c(C)c1S(=O)(=O)NC1CN(c2cnccn2)C1 +452390,Cc1nn(C)c(C)c1S(=O)(=O)NC1CN(c2cnccn2)C1,321.11392,[M-H]-,30.0,val,Cc1nn(C)c(C)c1S(=O)(=O)NC1CN(c2cnccn2)C1 +452391,Cc1nn(C)c(C)c1S(=O)(=O)NC1CN(c2cnccn2)C1,321.11392,[M-H]-,20.0,val,Cc1nn(C)c(C)c1S(=O)(=O)NC1CN(c2cnccn2)C1 +452392,Cc1nn(C)c(C)c1S(=O)(=O)NC1CN(c2cnccn2)C1,321.11392,[M-H]-,30.0,val,Cc1nn(C)c(C)c1S(=O)(=O)NC1CN(c2cnccn2)C1 +452393,Cc1nn(C)c(C)c1S(=O)(=O)NC1CN(c2cnccn2)C1,321.11392,[M-H]-,20.0,val,Cc1nn(C)c(C)c1S(=O)(=O)NC1CN(c2cnccn2)C1 +452394,Cc1nn(C)c(C)c1S(=O)(=O)NC1CN(c2cnccn2)C1,321.11392,[M-H]-,60.0,val,Cc1nn(C)c(C)c1S(=O)(=O)NC1CN(c2cnccn2)C1 +452395,Cc1nccn1-c1ccc(N2CCN(S(C)(=O)=O)CC2)nn1,367.1194,[M+FA]-,20.0,val,Cc1nccn1-c1ccc(N2CCN(S(C)(=O)=O)CC2)nn1 +452396,Cc1nccn1-c1ccc(N2CCN(S(C)(=O)=O)CC2)nn1,367.1194,[M+FA]-,60.0,val,Cc1nccn1-c1ccc(N2CCN(S(C)(=O)=O)CC2)nn1 +452397,Cc1nccn1-c1ccc(N2CCN(S(C)(=O)=O)CC2)nn1,367.1194,[M+FA]-,15.0,val,Cc1nccn1-c1ccc(N2CCN(S(C)(=O)=O)CC2)nn1 +452398,Cc1nccn1-c1ccc(N2CCN(S(C)(=O)=O)CC2)nn1,367.1194,[M+FA]-,20.0,val,Cc1nccn1-c1ccc(N2CCN(S(C)(=O)=O)CC2)nn1 +452399,Cc1ccc(N2CC(N(C)S(=O)(=O)c3nccn3C)C2)nn1,323.12847,[M+H]+,20.0,val,Cc1ccc(N2CC(N(C)S(=O)(=O)c3nccn3C)C2)nn1 +452400,Cc1ccc(N2CC(N(C)S(=O)(=O)c3nccn3C)C2)nn1,323.12847,[M+H]+,20.0,val,Cc1ccc(N2CC(N(C)S(=O)(=O)c3nccn3C)C2)nn1 +452401,Cc1ccc(N2CC(N(C)S(=O)(=O)c3nccn3C)C2)nn1,323.12847,[M+H]+,60.0,val,Cc1ccc(N2CC(N(C)S(=O)(=O)c3nccn3C)C2)nn1 +452402,Cc1ccc(N2CC(N(C)S(=O)(=O)c3nccn3C)C2)nn1,323.12847,[M+H]+,15.0,val,Cc1ccc(N2CC(N(C)S(=O)(=O)c3nccn3C)C2)nn1 +452403,Cc1ccc(N2CC(N(C)S(=O)(=O)c3nccn3C)C2)nn1,323.12847,[M+H]+,20.0,val,Cc1ccc(N2CC(N(C)S(=O)(=O)c3nccn3C)C2)nn1 +452404,Cc1ccc(N2CC(N(C)S(=O)(=O)c3nccn3C)C2)nn1,323.12847,[M+H]+,20.0,val,Cc1ccc(N2CC(N(C)S(=O)(=O)c3nccn3C)C2)nn1 +452405,Cc1ccc(N2CC(N(C)S(=O)(=O)c3nccn3C)C2)nn1,323.12847,[M+H]+,60.0,val,Cc1ccc(N2CC(N(C)S(=O)(=O)c3nccn3C)C2)nn1 +452406,Cc1ccc(N2CC(N(C)S(=O)(=O)c3nccn3C)C2)nn1,323.12847,[M+H]+,15.0,val,Cc1ccc(N2CC(N(C)S(=O)(=O)c3nccn3C)C2)nn1 +452407,Cc1nn(C)c(C)c1S(=O)(=O)NC1CN(c2cnccn2)C1,323.12847,[M+H]+,20.0,val,Cc1nn(C)c(C)c1S(=O)(=O)NC1CN(c2cnccn2)C1 +452408,Cc1nn(C)c(C)c1S(=O)(=O)NC1CN(c2cnccn2)C1,323.12847,[M+H]+,20.0,val,Cc1nn(C)c(C)c1S(=O)(=O)NC1CN(c2cnccn2)C1 +452409,Cc1nn(C)c(C)c1S(=O)(=O)NC1CN(c2cnccn2)C1,323.12847,[M+H]+,60.0,val,Cc1nn(C)c(C)c1S(=O)(=O)NC1CN(c2cnccn2)C1 +452410,Cc1nn(C)c(C)c1S(=O)(=O)NC1CN(c2cnccn2)C1,323.12847,[M+H]+,30.0,val,Cc1nn(C)c(C)c1S(=O)(=O)NC1CN(c2cnccn2)C1 +452411,Cc1nn(C)c(C)c1S(=O)(=O)NC1CN(c2cnccn2)C1,323.12847,[M+H]+,20.0,val,Cc1nn(C)c(C)c1S(=O)(=O)NC1CN(c2cnccn2)C1 +452412,Cc1nn(C)c(C)c1S(=O)(=O)NC1CN(c2cnccn2)C1,323.12847,[M+H]+,45.0,val,Cc1nn(C)c(C)c1S(=O)(=O)NC1CN(c2cnccn2)C1 +452413,Cc1nn(C)c(C)c1S(=O)(=O)NC1CN(c2cnccn2)C1,323.12847,[M+H]+,60.0,val,Cc1nn(C)c(C)c1S(=O)(=O)NC1CN(c2cnccn2)C1 +452414,Cc1nn(C)c(C)c1S(=O)(=O)NC1CN(c2cnccn2)C1,323.12847,[M+H]+,20.0,val,Cc1nn(C)c(C)c1S(=O)(=O)NC1CN(c2cnccn2)C1 +452415,Cc1nccn1-c1ccc(N2CCN(S(C)(=O)=O)CC2)nn1,323.12847,[M+H]+,60.0,val,Cc1nccn1-c1ccc(N2CCN(S(C)(=O)=O)CC2)nn1 +452416,Cc1nccn1-c1ccc(N2CCN(S(C)(=O)=O)CC2)nn1,323.12847,[M+H]+,60.0,val,Cc1nccn1-c1ccc(N2CCN(S(C)(=O)=O)CC2)nn1 +452417,Cc1nccn1-c1ccc(N2CCN(S(C)(=O)=O)CC2)nn1,323.12847,[M+H]+,20.0,val,Cc1nccn1-c1ccc(N2CCN(S(C)(=O)=O)CC2)nn1 +452418,Cc1nccn1-c1ccc(N2CCN(S(C)(=O)=O)CC2)nn1,323.12847,[M+H]+,60.0,val,Cc1nccn1-c1ccc(N2CCN(S(C)(=O)=O)CC2)nn1 +452419,Cc1nccn1-c1ccc(N2CCN(S(C)(=O)=O)CC2)nn1,323.12847,[M+H]+,60.0,val,Cc1nccn1-c1ccc(N2CCN(S(C)(=O)=O)CC2)nn1 +452420,Cc1nccn1-c1ccc(N2CCN(S(C)(=O)=O)CC2)nn1,323.12847,[M+H]+,20.0,val,Cc1nccn1-c1ccc(N2CCN(S(C)(=O)=O)CC2)nn1 +452421,CC(=O)Nc1nnc(CCCCCc2nnc(NC(C)=O)s2)s1,353.08599,[M-H]-,20.0,val,CC(=O)Nc1nnc(CCCCCc2nnc(NC(C)=O)s2)s1 +452422,CC(=O)Nc1nnc(CCCCCc2nnc(NC(C)=O)s2)s1,353.08599,[M-H]-,20.0,val,CC(=O)Nc1nnc(CCCCCc2nnc(NC(C)=O)s2)s1 +452423,CC(=O)Nc1nnc(CCCCCc2nnc(NC(C)=O)s2)s1,353.08599,[M-H]-,60.0,val,CC(=O)Nc1nnc(CCCCCc2nnc(NC(C)=O)s2)s1 +452424,CC(=O)Nc1nnc(CCCCCc2nnc(NC(C)=O)s2)s1,353.08599,[M-H]-,30.0,val,CC(=O)Nc1nnc(CCCCCc2nnc(NC(C)=O)s2)s1 +452425,CC(=O)Nc1nnc(CCCCCc2nnc(NC(C)=O)s2)s1,353.08599,[M-H]-,20.0,val,CC(=O)Nc1nnc(CCCCCc2nnc(NC(C)=O)s2)s1 +452426,CC(=O)Nc1nnc(CCCCCc2nnc(NC(C)=O)s2)s1,355.10054,[M+H]+,20.0,val,CC(=O)Nc1nnc(CCCCCc2nnc(NC(C)=O)s2)s1 +452427,CC(=O)Nc1nnc(CCCCCc2nnc(NC(C)=O)s2)s1,355.10054,[M+H]+,20.0,val,CC(=O)Nc1nnc(CCCCCc2nnc(NC(C)=O)s2)s1 +452428,CC(=O)Nc1nnc(CCCCCc2nnc(NC(C)=O)s2)s1,355.10054,[M+H]+,60.0,val,CC(=O)Nc1nnc(CCCCCc2nnc(NC(C)=O)s2)s1 +452429,CC(=O)Nc1nnc(CCCCCc2nnc(NC(C)=O)s2)s1,355.10054,[M+H]+,30.0,val,CC(=O)Nc1nnc(CCCCCc2nnc(NC(C)=O)s2)s1 +452430,CC(=O)Nc1nnc(CCCCCc2nnc(NC(C)=O)s2)s1,355.10054,[M+H]+,20.0,val,CC(=O)Nc1nnc(CCCCCc2nnc(NC(C)=O)s2)s1 +452431,CSc1ncc(Br)c(N2CCN(C3CCC3)CC2)n1,343.05866,[M+H]+,20.0,val,CSc1ncc(Br)c(N2CCN(C3CCC3)CC2)n1 +452432,CSc1ncc(Br)c(N2CCN(C3CCC3)CC2)n1,343.05866,[M+H]+,20.0,val,CSc1ncc(Br)c(N2CCN(C3CCC3)CC2)n1 +452433,CSc1ncc(Br)c(N2CCN(C3CCC3)CC2)n1,343.05866,[M+H]+,60.0,val,CSc1ncc(Br)c(N2CCN(C3CCC3)CC2)n1 +452434,CSc1ncc(Br)c(N2CCN(C3CCC3)CC2)n1,343.05866,[M+H]+,20.0,val,CSc1ncc(Br)c(N2CCN(C3CCC3)CC2)n1 +452435,CSc1ncc(Br)c(N2CCN(C3CCC3)CC2)n1,343.05866,[M+H]+,45.0,val,CSc1ncc(Br)c(N2CCN(C3CCC3)CC2)n1 +452436,CSc1ncc(Br)c(N2CCN(C3CCC3)CC2)n1,343.05866,[M+H]+,60.0,val,CSc1ncc(Br)c(N2CCN(C3CCC3)CC2)n1 +452437,CSc1ncc(Br)c(N2CCN(C3CCC3)CC2)n1,343.05866,[M+H]+,20.0,val,CSc1ncc(Br)c(N2CCN(C3CCC3)CC2)n1 +452438,CSc1ncc(Br)c(N2CCN(C3CCC3)CC2)n1,343.05866,[M+H]+,45.0,val,CSc1ncc(Br)c(N2CCN(C3CCC3)CC2)n1 +452439,CN(c1ncc(Cl)cn1)C1CCN(S(=O)(=O)C2CC2)CC1,331.099,[M+H]+,20.0,val,CN(c1ncc(Cl)cn1)C1CCN(S(=O)(=O)C2CC2)CC1 +452440,CN(c1ncc(Cl)cn1)C1CCN(S(=O)(=O)C2CC2)CC1,331.099,[M+H]+,20.0,val,CN(c1ncc(Cl)cn1)C1CCN(S(=O)(=O)C2CC2)CC1 +452441,CN(c1ncc(Cl)cn1)C1CCN(S(=O)(=O)C2CC2)CC1,331.099,[M+H]+,60.0,val,CN(c1ncc(Cl)cn1)C1CCN(S(=O)(=O)C2CC2)CC1 +452442,CN(c1ncc(Cl)cn1)C1CCN(S(=O)(=O)C2CC2)CC1,331.099,[M+H]+,30.0,val,CN(c1ncc(Cl)cn1)C1CCN(S(=O)(=O)C2CC2)CC1 +452443,CN(c1ncc(Cl)cn1)C1CCN(S(=O)(=O)C2CC2)CC1,331.099,[M+H]+,20.0,val,CN(c1ncc(Cl)cn1)C1CCN(S(=O)(=O)C2CC2)CC1 +452444,CC1(C)CC(NC(=O)Nc2nn(CC(F)(F)F)cc2)CCO1,365.14421,[M+FA]-,20.0,val,CC1(C)CC(NC(=O)Nc2ccn(CC(F)(F)F)n2)CCO1 +452445,CC1(C)CC(NC(=O)Nc2nn(CC(F)(F)F)cc2)CCO1,365.14421,[M+FA]-,20.0,val,CC1(C)CC(NC(=O)Nc2ccn(CC(F)(F)F)n2)CCO1 +452446,CC1(C)CC(NC(=O)Nc2nn(CC(F)(F)F)cc2)CCO1,365.14421,[M+FA]-,60.0,val,CC1(C)CC(NC(=O)Nc2ccn(CC(F)(F)F)n2)CCO1 +452447,CC1(C)CC(NC(=O)Nc2nn(CC(F)(F)F)cc2)CCO1,365.14421,[M+FA]-,15.0,val,CC1(C)CC(NC(=O)Nc2ccn(CC(F)(F)F)n2)CCO1 +452448,CC1(C)CC(NC(=O)Nc2nn(CC(F)(F)F)cc2)CCO1,365.14421,[M+FA]-,20.0,val,CC1(C)CC(NC(=O)Nc2ccn(CC(F)(F)F)n2)CCO1 +452449,Cc1nn(C)c(NC(=O)N2CCCC(O)(C(F)(F)F)CC2)c1,319.13873,[M-H]-,20.0,val,Cc1cc(NC(=O)N2CCCC(O)(C(F)(F)F)CC2)n(C)n1 +452450,Cc1nn(C)c(NC(=O)N2CCCC(O)(C(F)(F)F)CC2)c1,319.13873,[M-H]-,20.0,val,Cc1cc(NC(=O)N2CCCC(O)(C(F)(F)F)CC2)n(C)n1 +452451,Cc1nn(C)c(NC(=O)N2CCCC(O)(C(F)(F)F)CC2)c1,319.13873,[M-H]-,60.0,val,Cc1cc(NC(=O)N2CCCC(O)(C(F)(F)F)CC2)n(C)n1 +452452,Cc1nn(C)c(NC(=O)N2CCCC(O)(C(F)(F)F)CC2)c1,319.13873,[M-H]-,30.0,val,Cc1cc(NC(=O)N2CCCC(O)(C(F)(F)F)CC2)n(C)n1 +452453,Cc1nn(C)c(NC(=O)N2CCCC(O)(C(F)(F)F)CC2)c1,319.13873,[M-H]-,20.0,val,Cc1cc(NC(=O)N2CCCC(O)(C(F)(F)F)CC2)n(C)n1 +452454,Cc1nn(C)c(NC(=O)N2CCCC(O)(C(F)(F)F)CC2)c1,319.13873,[M-H]-,60.0,val,Cc1cc(NC(=O)N2CCCC(O)(C(F)(F)F)CC2)n(C)n1 +452455,Cc1nn(C)c(NC(=O)N2CCCC(O)(C(F)(F)F)CC2)c1,319.13873,[M-H]-,30.0,val,Cc1cc(NC(=O)N2CCCC(O)(C(F)(F)F)CC2)n(C)n1 +452456,Cc1nn(C)c(NC(=O)N2CCCC(O)(C(F)(F)F)CC2)c1,319.13873,[M-H]-,20.0,val,Cc1cc(NC(=O)N2CCCC(O)(C(F)(F)F)CC2)n(C)n1 +452457,Cc1nn(C)c(NC(=O)N2CCCC(O)(C(F)(F)F)CC2)c1,355.11541,[M+Cl]-,20.0,val,Cc1cc(NC(=O)N2CCCC(O)(C(F)(F)F)CC2)n(C)n1 +452458,Cc1nn(C)c(NC(=O)N2CCCC(O)(C(F)(F)F)CC2)c1,355.11541,[M+Cl]-,20.0,val,Cc1cc(NC(=O)N2CCCC(O)(C(F)(F)F)CC2)n(C)n1 +452459,Cc1nn(C)c(NC(=O)N2CCCC(O)(C(F)(F)F)CC2)c1,355.11541,[M+Cl]-,60.0,val,Cc1cc(NC(=O)N2CCCC(O)(C(F)(F)F)CC2)n(C)n1 +452460,Cc1nn(C)c(NC(=O)N2CCCC(O)(C(F)(F)F)CC2)c1,355.11541,[M+Cl]-,15.0,val,Cc1cc(NC(=O)N2CCCC(O)(C(F)(F)F)CC2)n(C)n1 +452461,Cc1nn(C)c(NC(=O)N2CCCC(O)(C(F)(F)F)CC2)c1,355.11541,[M+Cl]-,20.0,val,Cc1cc(NC(=O)N2CCCC(O)(C(F)(F)F)CC2)n(C)n1 +452462,Cc1nn(C)c(NC(=O)N2CCCC(O)(C(F)(F)F)CC2)c1,365.14421,[M+FA]-,20.0,val,Cc1cc(NC(=O)N2CCCC(O)(C(F)(F)F)CC2)n(C)n1 +452463,Cc1nn(C)c(NC(=O)N2CCCC(O)(C(F)(F)F)CC2)c1,365.14421,[M+FA]-,20.0,val,Cc1cc(NC(=O)N2CCCC(O)(C(F)(F)F)CC2)n(C)n1 +452464,Cc1nn(C)c(NC(=O)N2CCCC(O)(C(F)(F)F)CC2)c1,365.14421,[M+FA]-,60.0,val,Cc1cc(NC(=O)N2CCCC(O)(C(F)(F)F)CC2)n(C)n1 +452465,Cc1nn(C)c(NC(=O)N2CCCC(O)(C(F)(F)F)CC2)c1,365.14421,[M+FA]-,15.0,val,Cc1cc(NC(=O)N2CCCC(O)(C(F)(F)F)CC2)n(C)n1 +452466,Cc1nn(C)c(NC(=O)N2CCCC(O)(C(F)(F)F)CC2)c1,365.14421,[M+FA]-,20.0,val,Cc1cc(NC(=O)N2CCCC(O)(C(F)(F)F)CC2)n(C)n1 +452467,CC1(C)CC(NC(=O)Nc2cn(CC(F)(F)F)nc2)CCO1,319.13873,[M-H]-,20.0,val,CC1(C)CC(NC(=O)Nc2cnn(CC(F)(F)F)c2)CCO1 +452468,CC1(C)CC(NC(=O)Nc2cn(CC(F)(F)F)nc2)CCO1,319.13873,[M-H]-,20.0,val,CC1(C)CC(NC(=O)Nc2cnn(CC(F)(F)F)c2)CCO1 +452469,CC1(C)CC(NC(=O)Nc2cn(CC(F)(F)F)nc2)CCO1,319.13873,[M-H]-,60.0,val,CC1(C)CC(NC(=O)Nc2cnn(CC(F)(F)F)c2)CCO1 +452470,CC1(C)CC(NC(=O)Nc2cn(CC(F)(F)F)nc2)CCO1,319.13873,[M-H]-,30.0,val,CC1(C)CC(NC(=O)Nc2cnn(CC(F)(F)F)c2)CCO1 +452471,CC1(C)CC(NC(=O)Nc2cn(CC(F)(F)F)nc2)CCO1,319.13873,[M-H]-,20.0,val,CC1(C)CC(NC(=O)Nc2cnn(CC(F)(F)F)c2)CCO1 +452472,CC1(C)CC(NC(=O)Nc2cn(CC(F)(F)F)nc2)CCO1,319.13873,[M-H]-,60.0,val,CC1(C)CC(NC(=O)Nc2cnn(CC(F)(F)F)c2)CCO1 +452473,CC1(C)CC(NC(=O)Nc2cn(CC(F)(F)F)nc2)CCO1,319.13873,[M-H]-,30.0,val,CC1(C)CC(NC(=O)Nc2cnn(CC(F)(F)F)c2)CCO1 +452474,CC1(C)CC(NC(=O)Nc2cn(CC(F)(F)F)nc2)CCO1,319.13873,[M-H]-,20.0,val,CC1(C)CC(NC(=O)Nc2cnn(CC(F)(F)F)c2)CCO1 +452475,CC1(C)CC(NC(=O)Nc2cn(CC(F)(F)F)nc2)CCO1,355.11541,[M+Cl]-,20.0,val,CC1(C)CC(NC(=O)Nc2cnn(CC(F)(F)F)c2)CCO1 +452476,CC1(C)CC(NC(=O)Nc2cn(CC(F)(F)F)nc2)CCO1,355.11541,[M+Cl]-,20.0,val,CC1(C)CC(NC(=O)Nc2cnn(CC(F)(F)F)c2)CCO1 +452477,CC1(C)CC(NC(=O)Nc2cn(CC(F)(F)F)nc2)CCO1,355.11541,[M+Cl]-,60.0,val,CC1(C)CC(NC(=O)Nc2cnn(CC(F)(F)F)c2)CCO1 +452478,CC1(C)CC(NC(=O)Nc2cn(CC(F)(F)F)nc2)CCO1,355.11541,[M+Cl]-,15.0,val,CC1(C)CC(NC(=O)Nc2cnn(CC(F)(F)F)c2)CCO1 +452479,CC1(C)CC(NC(=O)Nc2cn(CC(F)(F)F)nc2)CCO1,355.11541,[M+Cl]-,20.0,val,CC1(C)CC(NC(=O)Nc2cnn(CC(F)(F)F)c2)CCO1 +452480,CC1(C)CC(NC(=O)Nc2cn(CC(F)(F)F)nc2)CCO1,365.14421,[M+FA]-,20.0,val,CC1(C)CC(NC(=O)Nc2cnn(CC(F)(F)F)c2)CCO1 +452481,CC1(C)CC(NC(=O)Nc2cn(CC(F)(F)F)nc2)CCO1,365.14421,[M+FA]-,20.0,val,CC1(C)CC(NC(=O)Nc2cnn(CC(F)(F)F)c2)CCO1 +452482,CC1(C)CC(NC(=O)Nc2cn(CC(F)(F)F)nc2)CCO1,365.14421,[M+FA]-,60.0,val,CC1(C)CC(NC(=O)Nc2cnn(CC(F)(F)F)c2)CCO1 +452483,CC1(C)CC(NC(=O)Nc2cn(CC(F)(F)F)nc2)CCO1,365.14421,[M+FA]-,15.0,val,CC1(C)CC(NC(=O)Nc2cnn(CC(F)(F)F)c2)CCO1 +452484,CC1(C)CC(NC(=O)Nc2cn(CC(F)(F)F)nc2)CCO1,365.14421,[M+FA]-,20.0,val,CC1(C)CC(NC(=O)Nc2cnn(CC(F)(F)F)c2)CCO1 +452485,CC1(C)CC(NC(=O)Nc2cn(CC(F)(F)F)nc2)CCO1,365.14421,[M+FA]-,60.0,val,CC1(C)CC(NC(=O)Nc2cnn(CC(F)(F)F)c2)CCO1 +452486,CC1(C)CC(NC(=O)Nc2cn(CC(F)(F)F)nc2)CCO1,365.14421,[M+FA]-,15.0,val,CC1(C)CC(NC(=O)Nc2cnn(CC(F)(F)F)c2)CCO1 +452487,CC1(C)CC(NC(=O)Nc2cn(CC(F)(F)F)nc2)CCO1,365.14421,[M+FA]-,20.0,val,CC1(C)CC(NC(=O)Nc2cnn(CC(F)(F)F)c2)CCO1 +452488,Cc1nn(C)c(NC(=O)N2CCCC(O)(C(F)(F)F)CC2)c1,321.15329,[M+H]+,20.0,val,Cc1cc(NC(=O)N2CCCC(O)(C(F)(F)F)CC2)n(C)n1 +452489,Cc1nn(C)c(NC(=O)N2CCCC(O)(C(F)(F)F)CC2)c1,321.15329,[M+H]+,20.0,val,Cc1cc(NC(=O)N2CCCC(O)(C(F)(F)F)CC2)n(C)n1 +452490,Cc1nn(C)c(NC(=O)N2CCCC(O)(C(F)(F)F)CC2)c1,321.15329,[M+H]+,60.0,val,Cc1cc(NC(=O)N2CCCC(O)(C(F)(F)F)CC2)n(C)n1 +452491,Cc1nn(C)c(NC(=O)N2CCCC(O)(C(F)(F)F)CC2)c1,321.15329,[M+H]+,30.0,val,Cc1cc(NC(=O)N2CCCC(O)(C(F)(F)F)CC2)n(C)n1 +452492,Cc1nn(C)c(NC(=O)N2CCCC(O)(C(F)(F)F)CC2)c1,321.15329,[M+H]+,20.0,val,Cc1cc(NC(=O)N2CCCC(O)(C(F)(F)F)CC2)n(C)n1 +452493,Cc1nn(C)c(NC(=O)N2CCCC(O)(C(F)(F)F)CC2)c1,321.15329,[M+H]+,60.0,val,Cc1cc(NC(=O)N2CCCC(O)(C(F)(F)F)CC2)n(C)n1 +452494,Cc1nn(C)c(NC(=O)N2CCCC(O)(C(F)(F)F)CC2)c1,321.15329,[M+H]+,30.0,val,Cc1cc(NC(=O)N2CCCC(O)(C(F)(F)F)CC2)n(C)n1 +452495,Cc1nn(C)c(NC(=O)N2CCCC(O)(C(F)(F)F)CC2)c1,321.15329,[M+H]+,20.0,val,Cc1cc(NC(=O)N2CCCC(O)(C(F)(F)F)CC2)n(C)n1 +452496,CC1(C)CC(NC(=O)Nc2nn(CC(F)(F)F)cc2)CCO1,321.15329,[M+H]+,20.0,val,CC1(C)CC(NC(=O)Nc2ccn(CC(F)(F)F)n2)CCO1 +452497,CC1(C)CC(NC(=O)Nc2nn(CC(F)(F)F)cc2)CCO1,321.15329,[M+H]+,20.0,val,CC1(C)CC(NC(=O)Nc2ccn(CC(F)(F)F)n2)CCO1 +452498,CC1(C)CC(NC(=O)Nc2nn(CC(F)(F)F)cc2)CCO1,321.15329,[M+H]+,30.0,val,CC1(C)CC(NC(=O)Nc2ccn(CC(F)(F)F)n2)CCO1 +452499,CC1(C)CC(NC(=O)Nc2nn(CC(F)(F)F)cc2)CCO1,321.15329,[M+H]+,60.0,val,CC1(C)CC(NC(=O)Nc2ccn(CC(F)(F)F)n2)CCO1 +452500,CC1(C)CC(NC(=O)Nc2nn(CC(F)(F)F)cc2)CCO1,321.15329,[M+H]+,15.0,val,CC1(C)CC(NC(=O)Nc2ccn(CC(F)(F)F)n2)CCO1 +452501,CC1(C)CC(NC(=O)Nc2nn(CC(F)(F)F)cc2)CCO1,321.15329,[M+H]+,20.0,val,CC1(C)CC(NC(=O)Nc2ccn(CC(F)(F)F)n2)CCO1 +452502,CC1(C)CC(NC(=O)Nc2nn(CC(F)(F)F)cc2)CCO1,321.15329,[M+H]+,60.0,val,CC1(C)CC(NC(=O)Nc2ccn(CC(F)(F)F)n2)CCO1 +452503,CC1(C)CC(NC(=O)Nc2nn(CC(F)(F)F)cc2)CCO1,321.15329,[M+H]+,20.0,val,CC1(C)CC(NC(=O)Nc2ccn(CC(F)(F)F)n2)CCO1 +452504,CC1(C)CC(NC(=O)Nc2cn(CC(F)(F)F)nc2)CCO1,321.15329,[M+H]+,20.0,val,CC1(C)CC(NC(=O)Nc2cnn(CC(F)(F)F)c2)CCO1 +452505,CC1(C)CC(NC(=O)Nc2cn(CC(F)(F)F)nc2)CCO1,321.15329,[M+H]+,20.0,val,CC1(C)CC(NC(=O)Nc2cnn(CC(F)(F)F)c2)CCO1 +452506,CC1(C)CC(NC(=O)Nc2cn(CC(F)(F)F)nc2)CCO1,321.15329,[M+H]+,15.0,val,CC1(C)CC(NC(=O)Nc2cnn(CC(F)(F)F)c2)CCO1 +452507,CC1(C)CC(NC(=O)Nc2cn(CC(F)(F)F)nc2)CCO1,321.15329,[M+H]+,20.0,val,CC1(C)CC(NC(=O)Nc2cnn(CC(F)(F)F)c2)CCO1 +452508,CC1(C)CC(NC(=O)Nc2cn(CC(F)(F)F)nc2)CCO1,321.15329,[M+H]+,20.0,val,CC1(C)CC(NC(=O)Nc2cnn(CC(F)(F)F)c2)CCO1 +452509,CC(C)(C)OC(=O)NCc1nnc2CCC(C(F)(F)F)Cn21,365.14421,[M+FA]-,20.0,val,CC(C)(C)OC(=O)NCc1nnc2n1CC(C(F)(F)F)CC2 +452510,CC(C)(C)OC(=O)NCc1nnc2CCC(C(F)(F)F)Cn21,365.14421,[M+FA]-,60.0,val,CC(C)(C)OC(=O)NCc1nnc2n1CC(C(F)(F)F)CC2 +452511,CC(C)(C)OC(=O)NCc1nnc2CCC(C(F)(F)F)Cn21,365.14421,[M+FA]-,15.0,val,CC(C)(C)OC(=O)NCc1nnc2n1CC(C(F)(F)F)CC2 +452512,CC(C)(C)OC(=O)NCc1nnc2CCC(C(F)(F)F)Cn21,365.14421,[M+FA]-,20.0,val,CC(C)(C)OC(=O)NCc1nnc2n1CC(C(F)(F)F)CC2 +452513,CC(C)(C)OC(=O)NCc1nnc2CCC(C(F)(F)F)Cn21,321.15329,[M+H]+,20.0,val,CC(C)(C)OC(=O)NCc1nnc2n1CC(C(F)(F)F)CC2 +452514,CC(C)(C)OC(=O)NCc1nnc2CCC(C(F)(F)F)Cn21,321.15329,[M+H]+,20.0,val,CC(C)(C)OC(=O)NCc1nnc2n1CC(C(F)(F)F)CC2 +452515,CC(C)(C)OC(=O)NCc1nnc2CCC(C(F)(F)F)Cn21,321.15329,[M+H]+,60.0,val,CC(C)(C)OC(=O)NCc1nnc2n1CC(C(F)(F)F)CC2 +452516,CC(C)(C)OC(=O)NCc1nnc2CCC(C(F)(F)F)Cn21,321.15329,[M+H]+,30.0,val,CC(C)(C)OC(=O)NCc1nnc2n1CC(C(F)(F)F)CC2 +452517,CC(C)(C)OC(=O)NCc1nnc2CCC(C(F)(F)F)Cn21,321.15329,[M+H]+,20.0,val,CC(C)(C)OC(=O)NCc1nnc2n1CC(C(F)(F)F)CC2 +452518,CC(C)(C)OC(=O)NCc1nnc2CCC(C(F)(F)F)Cn21,321.15329,[M+H]+,60.0,val,CC(C)(C)OC(=O)NCc1nnc2n1CC(C(F)(F)F)CC2 +452519,CC(C)(C)OC(=O)NCc1nnc2CCC(C(F)(F)F)Cn21,321.15329,[M+H]+,30.0,val,CC(C)(C)OC(=O)NCc1nnc2n1CC(C(F)(F)F)CC2 +452520,CC(C)(C)OC(=O)NCc1nnc2CCC(C(F)(F)F)Cn21,321.15329,[M+H]+,20.0,val,CC(C)(C)OC(=O)NCc1nnc2n1CC(C(F)(F)F)CC2 +452521,CC(C)(C)OC(=O)NCc1nnc2n1CC(C(F)(F)F)CC2,365.14421,[M+FA]-,20.0,val,CC(C)(C)OC(=O)NCc1nnc2n1CC(C(F)(F)F)CC2 +452522,CC(C)(C)OC(=O)NCc1nnc2n1CC(C(F)(F)F)CC2,365.14421,[M+FA]-,60.0,val,CC(C)(C)OC(=O)NCc1nnc2n1CC(C(F)(F)F)CC2 +452523,CC(C)(C)OC(=O)NCc1nnc2n1CC(C(F)(F)F)CC2,365.14421,[M+FA]-,15.0,val,CC(C)(C)OC(=O)NCc1nnc2n1CC(C(F)(F)F)CC2 +452524,CC(C)(C)OC(=O)NCc1nnc2n1CC(C(F)(F)F)CC2,365.14421,[M+FA]-,20.0,val,CC(C)(C)OC(=O)NCc1nnc2n1CC(C(F)(F)F)CC2 +452525,CC(C)(C)OC(=O)NCc1nnc2n1CC(C(F)(F)F)CC2,321.15329,[M+H]+,20.0,val,CC(C)(C)OC(=O)NCc1nnc2n1CC(C(F)(F)F)CC2 +452526,CC(C)(C)OC(=O)NCc1nnc2n1CC(C(F)(F)F)CC2,321.15329,[M+H]+,20.0,val,CC(C)(C)OC(=O)NCc1nnc2n1CC(C(F)(F)F)CC2 +452527,CC(C)(C)OC(=O)NCc1nnc2n1CC(C(F)(F)F)CC2,321.15329,[M+H]+,60.0,val,CC(C)(C)OC(=O)NCc1nnc2n1CC(C(F)(F)F)CC2 +452528,CC(C)(C)OC(=O)NCc1nnc2n1CC(C(F)(F)F)CC2,321.15329,[M+H]+,30.0,val,CC(C)(C)OC(=O)NCc1nnc2n1CC(C(F)(F)F)CC2 +452529,CC(C)(C)OC(=O)NCc1nnc2n1CC(C(F)(F)F)CC2,321.15329,[M+H]+,20.0,val,CC(C)(C)OC(=O)NCc1nnc2n1CC(C(F)(F)F)CC2 +452530,CC(C)(C)OC(=O)NCc1nnc2n1CC(C(F)(F)F)CC2,321.15329,[M+H]+,60.0,val,CC(C)(C)OC(=O)NCc1nnc2n1CC(C(F)(F)F)CC2 +452531,CC(C)(C)OC(=O)NCc1nnc2n1CC(C(F)(F)F)CC2,321.15329,[M+H]+,30.0,val,CC(C)(C)OC(=O)NCc1nnc2n1CC(C(F)(F)F)CC2 +452532,CC(C)(C)OC(=O)NCc1nnc2n1CC(C(F)(F)F)CC2,321.15329,[M+H]+,20.0,val,CC(C)(C)OC(=O)NCc1nnc2n1CC(C(F)(F)F)CC2 +452533,CNC(=O)c1cc(NC(=O)[C@H](N)CCSC)ccc1,280.11252,[M-H]-,20.0,val,CNC(=O)c1cccc(NC(=O)[C@H](N)CCSC)c1 +452534,CNC(=O)c1cc(NC(=O)[C@H](N)CCSC)ccc1,280.11252,[M-H]-,20.0,val,CNC(=O)c1cccc(NC(=O)[C@H](N)CCSC)c1 +452535,CNC(=O)c1cc(NC(=O)[C@H](N)CCSC)ccc1,280.11252,[M-H]-,60.0,val,CNC(=O)c1cccc(NC(=O)[C@H](N)CCSC)c1 +452536,CNC(=O)c1cc(NC(=O)[C@H](N)CCSC)ccc1,280.11252,[M-H]-,30.0,val,CNC(=O)c1cccc(NC(=O)[C@H](N)CCSC)c1 +452537,CNC(=O)c1cc(NC(=O)[C@H](N)CCSC)ccc1,280.11252,[M-H]-,20.0,val,CNC(=O)c1cccc(NC(=O)[C@H](N)CCSC)c1 +452538,CNC(=O)c1cc(NC(=O)[C@H](N)CCSC)ccc1,280.11252,[M-H]-,60.0,val,CNC(=O)c1cccc(NC(=O)[C@H](N)CCSC)c1 +452539,CNC(=O)c1cc(NC(=O)[C@H](N)CCSC)ccc1,280.11252,[M-H]-,30.0,val,CNC(=O)c1cccc(NC(=O)[C@H](N)CCSC)c1 +452540,CNC(=O)c1cc(NC(=O)[C@H](N)CCSC)ccc1,280.11252,[M-H]-,20.0,val,CNC(=O)c1cccc(NC(=O)[C@H](N)CCSC)c1 +452541,CC(NC(=O)c1cnc(NC2CC2)s1)C1CCOC1,282.12707,[M+H]+,20.0,val,CC(NC(=O)c1cnc(NC2CC2)s1)C1CCOC1 +452542,CC(NC(=O)c1cnc(NC2CC2)s1)C1CCOC1,282.12707,[M+H]+,20.0,val,CC(NC(=O)c1cnc(NC2CC2)s1)C1CCOC1 +452543,CC(NC(=O)c1cnc(NC2CC2)s1)C1CCOC1,282.12707,[M+H]+,60.0,val,CC(NC(=O)c1cnc(NC2CC2)s1)C1CCOC1 +452544,CC(NC(=O)c1cnc(NC2CC2)s1)C1CCOC1,282.12707,[M+H]+,30.0,val,CC(NC(=O)c1cnc(NC2CC2)s1)C1CCOC1 +452545,CC(NC(=O)c1cnc(NC2CC2)s1)C1CCOC1,282.12707,[M+H]+,20.0,val,CC(NC(=O)c1cnc(NC2CC2)s1)C1CCOC1 +452546,CC(NC(=O)c1cnc(NC2CC2)s1)C1CCOC1,282.12707,[M+H]+,60.0,val,CC(NC(=O)c1cnc(NC2CC2)s1)C1CCOC1 +452547,CC(NC(=O)c1cnc(NC2CC2)s1)C1CCOC1,282.12707,[M+H]+,30.0,val,CC(NC(=O)c1cnc(NC2CC2)s1)C1CCOC1 +452548,CC(NC(=O)c1cnc(NC2CC2)s1)C1CCOC1,282.12707,[M+H]+,20.0,val,CC(NC(=O)c1cnc(NC2CC2)s1)C1CCOC1 +452549,CNC(=O)c1cc(NC(=O)[C@H](N)CCSC)ccc1,282.12707,[M+H]+,20.0,val,CNC(=O)c1cccc(NC(=O)[C@H](N)CCSC)c1 +452550,CNC(=O)c1cc(NC(=O)[C@H](N)CCSC)ccc1,282.12707,[M+H]+,20.0,val,CNC(=O)c1cccc(NC(=O)[C@H](N)CCSC)c1 +452551,CNC(=O)c1cc(NC(=O)[C@H](N)CCSC)ccc1,282.12707,[M+H]+,60.0,val,CNC(=O)c1cccc(NC(=O)[C@H](N)CCSC)c1 +452552,CNC(=O)c1cc(NC(=O)[C@H](N)CCSC)ccc1,282.12707,[M+H]+,15.0,val,CNC(=O)c1cccc(NC(=O)[C@H](N)CCSC)c1 +452553,CNC(=O)c1cc(NC(=O)[C@H](N)CCSC)ccc1,282.12707,[M+H]+,20.0,val,CNC(=O)c1cccc(NC(=O)[C@H](N)CCSC)c1 +452554,N[C@@H]1c2ccccc2C[C@H]1NS(=O)(=O)N1CCCC1,282.12707,[M+H]+,20.0,val,N[C@@H]1c2ccccc2C[C@H]1NS(=O)(=O)N1CCCC1 +452555,N[C@@H]1c2ccccc2C[C@H]1NS(=O)(=O)N1CCCC1,282.12707,[M+H]+,20.0,val,N[C@@H]1c2ccccc2C[C@H]1NS(=O)(=O)N1CCCC1 +452556,N[C@@H]1c2ccccc2C[C@H]1NS(=O)(=O)N1CCCC1,282.12707,[M+H]+,60.0,val,N[C@@H]1c2ccccc2C[C@H]1NS(=O)(=O)N1CCCC1 +452557,N[C@@H]1c2ccccc2C[C@H]1NS(=O)(=O)N1CCCC1,282.12707,[M+H]+,15.0,val,N[C@@H]1c2ccccc2C[C@H]1NS(=O)(=O)N1CCCC1 +452558,N[C@@H]1c2ccccc2C[C@H]1NS(=O)(=O)N1CCCC1,282.12707,[M+H]+,20.0,val,N[C@@H]1c2ccccc2C[C@H]1NS(=O)(=O)N1CCCC1 +452559,CC(C)C(=O)Nc1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1,296.1252,[M-H]-,20.0,val,CC(C)C(=O)Nc1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1 +452560,CC(C)C(=O)Nc1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1,296.1252,[M-H]-,20.0,val,CC(C)C(=O)Nc1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1 +452561,CC(C)C(=O)Nc1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1,296.1252,[M-H]-,60.0,val,CC(C)C(=O)Nc1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1 +452562,CC(C)C(=O)Nc1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1,296.1252,[M-H]-,30.0,val,CC(C)C(=O)Nc1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1 +452563,CC(C)C(=O)Nc1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1,296.1252,[M-H]-,20.0,val,CC(C)C(=O)Nc1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1 +452564,CC(C)C(=O)Nc1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1,332.10187,[M+Cl]-,20.0,val,CC(C)C(=O)Nc1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1 +452565,CC(C)C(=O)Nc1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1,332.10187,[M+Cl]-,20.0,val,CC(C)C(=O)Nc1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1 +452566,CC(C)C(=O)Nc1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1,332.10187,[M+Cl]-,30.0,val,CC(C)C(=O)Nc1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1 +452567,CC(C)C(=O)Nc1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1,332.10187,[M+Cl]-,20.0,val,CC(C)C(=O)Nc1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1 +452568,CC(C)C(=O)Nc1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1,342.13067,[M+FA]-,20.0,val,CC(C)C(=O)Nc1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1 +452569,CC(C)C(=O)Nc1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1,342.13067,[M+FA]-,20.0,val,CC(C)C(=O)Nc1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1 +452570,CC(C)C(=O)Nc1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1,342.13067,[M+FA]-,60.0,val,CC(C)C(=O)Nc1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1 +452571,CC(C)C(=O)Nc1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1,342.13067,[M+FA]-,15.0,val,CC(C)C(=O)Nc1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1 +452572,CC(C)C(=O)Nc1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1,342.13067,[M+FA]-,20.0,val,CC(C)C(=O)Nc1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1 +452573,CC(C)C(=O)Nc1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1,298.13975,[M+H]+,20.0,val,CC(C)C(=O)Nc1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1 +452574,CC(C)C(=O)Nc1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1,298.13975,[M+H]+,20.0,val,CC(C)C(=O)Nc1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1 +452575,CC(C)C(=O)Nc1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1,298.13975,[M+H]+,60.0,val,CC(C)C(=O)Nc1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1 +452576,CC(C)C(=O)Nc1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1,298.13975,[M+H]+,15.0,val,CC(C)C(=O)Nc1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1 +452577,CC(C)C(=O)Nc1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1,298.13975,[M+H]+,20.0,val,CC(C)C(=O)Nc1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1 +452578,CC(C)C(=O)OC[C@H]1O[C@@H](n2ccc(NO)nc2=O)[C@H](O)[C@@H]1O,328.11502,[M-H]-,20.0,val,CC(C)C(=O)OC[C@H]1O[C@@H](n2ccc(NO)nc2=O)[C@H](O)[C@@H]1O +452579,CC(C)C(=O)OC[C@H]1O[C@@H](n2ccc(NO)nc2=O)[C@H](O)[C@@H]1O,328.11502,[M-H]-,20.0,val,CC(C)C(=O)OC[C@H]1O[C@@H](n2ccc(NO)nc2=O)[C@H](O)[C@@H]1O +452580,CC(C)C(=O)OC[C@H]1O[C@@H](n2ccc(NO)nc2=O)[C@H](O)[C@@H]1O,328.11502,[M-H]-,60.0,val,CC(C)C(=O)OC[C@H]1O[C@@H](n2ccc(NO)nc2=O)[C@H](O)[C@@H]1O +452581,CC(C)C(=O)OC[C@H]1O[C@@H](n2ccc(NO)nc2=O)[C@H](O)[C@@H]1O,328.11502,[M-H]-,30.0,val,CC(C)C(=O)OC[C@H]1O[C@@H](n2ccc(NO)nc2=O)[C@H](O)[C@@H]1O +452582,CC(C)C(=O)OC[C@H]1O[C@@H](n2ccc(NO)nc2=O)[C@H](O)[C@@H]1O,328.11502,[M-H]-,20.0,val,CC(C)C(=O)OC[C@H]1O[C@@H](n2ccc(NO)nc2=O)[C@H](O)[C@@H]1O +452583,CC(C)C(=O)OC[C@H]1O[C@@H](n2ccc(NO)nc2=O)[C@H](O)[C@@H]1O,328.11502,[M-H]-,60.0,val,CC(C)C(=O)OC[C@H]1O[C@@H](n2ccc(NO)nc2=O)[C@H](O)[C@@H]1O +452584,CC(C)C(=O)OC[C@H]1O[C@@H](n2ccc(NO)nc2=O)[C@H](O)[C@@H]1O,328.11502,[M-H]-,30.0,val,CC(C)C(=O)OC[C@H]1O[C@@H](n2ccc(NO)nc2=O)[C@H](O)[C@@H]1O +452585,CC(C)C(=O)OC[C@H]1O[C@@H](n2ccc(NO)nc2=O)[C@H](O)[C@@H]1O,328.11502,[M-H]-,20.0,val,CC(C)C(=O)OC[C@H]1O[C@@H](n2ccc(NO)nc2=O)[C@H](O)[C@@H]1O +452586,CC(C)C(=O)OC[C@H]1O[C@@H](n2ccc(NO)nc2=O)[C@H](O)[C@@H]1O,364.0917,[M+Cl]-,20.0,val,CC(C)C(=O)OC[C@H]1O[C@@H](n2ccc(NO)nc2=O)[C@H](O)[C@@H]1O +452587,CC(C)C(=O)OC[C@H]1O[C@@H](n2ccc(NO)nc2=O)[C@H](O)[C@@H]1O,364.0917,[M+Cl]-,20.0,val,CC(C)C(=O)OC[C@H]1O[C@@H](n2ccc(NO)nc2=O)[C@H](O)[C@@H]1O +452588,CC(C)C(=O)OC[C@H]1O[C@@H](n2ccc(NO)nc2=O)[C@H](O)[C@@H]1O,364.0917,[M+Cl]-,60.0,val,CC(C)C(=O)OC[C@H]1O[C@@H](n2ccc(NO)nc2=O)[C@H](O)[C@@H]1O +452589,CC(C)C(=O)OC[C@H]1O[C@@H](n2ccc(NO)nc2=O)[C@H](O)[C@@H]1O,364.0917,[M+Cl]-,15.0,val,CC(C)C(=O)OC[C@H]1O[C@@H](n2ccc(NO)nc2=O)[C@H](O)[C@@H]1O +452590,CC(C)C(=O)OC[C@H]1O[C@@H](n2ccc(NO)nc2=O)[C@H](O)[C@@H]1O,364.0917,[M+Cl]-,20.0,val,CC(C)C(=O)OC[C@H]1O[C@@H](n2ccc(NO)nc2=O)[C@H](O)[C@@H]1O +452591,CC(C)C(=O)OC[C@H]1O[C@@H](n2ccc(NO)nc2=O)[C@H](O)[C@@H]1O,330.12958,[M+H]+,20.0,val,CC(C)C(=O)OC[C@H]1O[C@@H](n2ccc(NO)nc2=O)[C@H](O)[C@@H]1O +452592,CC(C)C(=O)OC[C@H]1O[C@@H](n2ccc(NO)nc2=O)[C@H](O)[C@@H]1O,330.12958,[M+H]+,20.0,val,CC(C)C(=O)OC[C@H]1O[C@@H](n2ccc(NO)nc2=O)[C@H](O)[C@@H]1O +452593,CC(C)C(=O)OC[C@H]1O[C@@H](n2ccc(NO)nc2=O)[C@H](O)[C@@H]1O,330.12958,[M+H]+,60.0,val,CC(C)C(=O)OC[C@H]1O[C@@H](n2ccc(NO)nc2=O)[C@H](O)[C@@H]1O +452594,CC(C)C(=O)OC[C@H]1O[C@@H](n2ccc(NO)nc2=O)[C@H](O)[C@@H]1O,330.12958,[M+H]+,15.0,val,CC(C)C(=O)OC[C@H]1O[C@@H](n2ccc(NO)nc2=O)[C@H](O)[C@@H]1O +452595,CC(C)C(=O)OC[C@H]1O[C@@H](n2ccc(NO)nc2=O)[C@H](O)[C@@H]1O,330.12958,[M+H]+,20.0,val,CC(C)C(=O)OC[C@H]1O[C@@H](n2ccc(NO)nc2=O)[C@H](O)[C@@H]1O +452596,CC(C)C(=O)OC[C@H]1O[C@@H](n2ccc(NO)nc2=O)[C@H](O)[C@@H]1O,328.11502,[M-H]-,20.0,val,CC(C)C(=O)OC[C@H]1O[C@@H](n2ccc(NO)nc2=O)[C@H](O)[C@@H]1O +452597,CC(C)C(=O)OC[C@H]1O[C@@H](n2ccc(NO)nc2=O)[C@H](O)[C@@H]1O,328.11502,[M-H]-,20.0,val,CC(C)C(=O)OC[C@H]1O[C@@H](n2ccc(NO)nc2=O)[C@H](O)[C@@H]1O +452598,CC(C)C(=O)OC[C@H]1O[C@@H](n2ccc(NO)nc2=O)[C@H](O)[C@@H]1O,328.11502,[M-H]-,60.0,val,CC(C)C(=O)OC[C@H]1O[C@@H](n2ccc(NO)nc2=O)[C@H](O)[C@@H]1O +452599,CC(C)C(=O)OC[C@H]1O[C@@H](n2ccc(NO)nc2=O)[C@H](O)[C@@H]1O,328.11502,[M-H]-,30.0,val,CC(C)C(=O)OC[C@H]1O[C@@H](n2ccc(NO)nc2=O)[C@H](O)[C@@H]1O +452600,CC(C)C(=O)OC[C@H]1O[C@@H](n2ccc(NO)nc2=O)[C@H](O)[C@@H]1O,328.11502,[M-H]-,20.0,val,CC(C)C(=O)OC[C@H]1O[C@@H](n2ccc(NO)nc2=O)[C@H](O)[C@@H]1O +452601,CC(C)C(=O)OC[C@H]1O[C@@H](n2ccc(NO)nc2=O)[C@H](O)[C@@H]1O,328.11502,[M-H]-,60.0,val,CC(C)C(=O)OC[C@H]1O[C@@H](n2ccc(NO)nc2=O)[C@H](O)[C@@H]1O +452602,CC(C)C(=O)OC[C@H]1O[C@@H](n2ccc(NO)nc2=O)[C@H](O)[C@@H]1O,328.11502,[M-H]-,30.0,val,CC(C)C(=O)OC[C@H]1O[C@@H](n2ccc(NO)nc2=O)[C@H](O)[C@@H]1O +452603,CC(C)C(=O)OC[C@H]1O[C@@H](n2ccc(NO)nc2=O)[C@H](O)[C@@H]1O,328.11502,[M-H]-,20.0,val,CC(C)C(=O)OC[C@H]1O[C@@H](n2ccc(NO)nc2=O)[C@H](O)[C@@H]1O +452604,CC(C)C(=O)OC[C@H]1O[C@@H](n2ccc(NO)nc2=O)[C@H](O)[C@@H]1O,330.12958,[M+H]+,20.0,val,CC(C)C(=O)OC[C@H]1O[C@@H](n2ccc(NO)nc2=O)[C@H](O)[C@@H]1O +452605,CC(C)C(=O)OC[C@H]1O[C@@H](n2ccc(NO)nc2=O)[C@H](O)[C@@H]1O,330.12958,[M+H]+,20.0,val,CC(C)C(=O)OC[C@H]1O[C@@H](n2ccc(NO)nc2=O)[C@H](O)[C@@H]1O +452606,CC(C)C(=O)OC[C@H]1O[C@@H](n2ccc(NO)nc2=O)[C@H](O)[C@@H]1O,330.12958,[M+H]+,60.0,val,CC(C)C(=O)OC[C@H]1O[C@@H](n2ccc(NO)nc2=O)[C@H](O)[C@@H]1O +452607,CC(C)C(=O)OC[C@H]1O[C@@H](n2ccc(NO)nc2=O)[C@H](O)[C@@H]1O,330.12958,[M+H]+,15.0,val,CC(C)C(=O)OC[C@H]1O[C@@H](n2ccc(NO)nc2=O)[C@H](O)[C@@H]1O +452608,CC(C)C(=O)OC[C@H]1O[C@@H](n2ccc(NO)nc2=O)[C@H](O)[C@@H]1O,330.12958,[M+H]+,20.0,val,CC(C)C(=O)OC[C@H]1O[C@@H](n2ccc(NO)nc2=O)[C@H](O)[C@@H]1O +452609,CC(C)C(=O)OC[C@H]1O[C@@H](n2ccc(NO)nc2=O)[C@H](O)[C@@H]1O,330.12958,[M+H]+,60.0,val,CC(C)C(=O)OC[C@H]1O[C@@H](n2ccc(NO)nc2=O)[C@H](O)[C@@H]1O +452610,CC(C)C(=O)OC[C@H]1O[C@@H](n2ccc(NO)nc2=O)[C@H](O)[C@@H]1O,330.12958,[M+H]+,15.0,val,CC(C)C(=O)OC[C@H]1O[C@@H](n2ccc(NO)nc2=O)[C@H](O)[C@@H]1O +452611,CC(C)C(=O)OC[C@H]1O[C@@H](n2ccc(NO)nc2=O)[C@H](O)[C@@H]1O,330.12958,[M+H]+,20.0,val,CC(C)C(=O)OC[C@H]1O[C@@H](n2ccc(NO)nc2=O)[C@H](O)[C@@H]1O +452612,CN(C)c1c2ncn(CC3CCCOC3)c2ncn1,262.16624,[M+H]+,20.0,val,CN(C)c1ncnc2c1ncn2CC1CCCOC1 +452613,CN(C)c1c2ncn(CC3CCCOC3)c2ncn1,262.16624,[M+H]+,20.0,val,CN(C)c1ncnc2c1ncn2CC1CCCOC1 +452614,CN(C)c1c2ncn(CC3CCCOC3)c2ncn1,262.16624,[M+H]+,60.0,val,CN(C)c1ncnc2c1ncn2CC1CCCOC1 +452615,CN(C)c1c2ncn(CC3CCCOC3)c2ncn1,262.16624,[M+H]+,20.0,val,CN(C)c1ncnc2c1ncn2CC1CCCOC1 +452616,CN(C)c1c2ncn(CC3CCCOC3)c2ncn1,262.16624,[M+H]+,45.0,val,CN(C)c1ncnc2c1ncn2CC1CCCOC1 +452617,CCc1nn(C)cc1NC(=O)c1nn(C(C)C)cc1,262.16624,[M+H]+,20.0,val,CCc1nn(C)cc1NC(=O)c1ccn(C(C)C)n1 +452618,CCc1nn(C)cc1NC(=O)c1nn(C(C)C)cc1,262.16624,[M+H]+,20.0,val,CCc1nn(C)cc1NC(=O)c1ccn(C(C)C)n1 +452619,CCc1nn(C)cc1NC(=O)c1nn(C(C)C)cc1,262.16624,[M+H]+,30.0,val,CCc1nn(C)cc1NC(=O)c1ccn(C(C)C)n1 +452620,CCc1nn(C)cc1NC(=O)c1nn(C(C)C)cc1,262.16624,[M+H]+,60.0,val,CCc1nn(C)cc1NC(=O)c1ccn(C(C)C)n1 +452621,CCc1nn(C)cc1NC(=O)c1nn(C(C)C)cc1,262.16624,[M+H]+,20.0,val,CCc1nn(C)cc1NC(=O)c1ccn(C(C)C)n1 +452622,CCc1nn(C)cc1NC(=O)c1nn(C(C)C)cc1,262.16624,[M+H]+,45.0,val,CCc1nn(C)cc1NC(=O)c1ccn(C(C)C)n1 +452623,CCc1nn(C)cc1NC(=O)c1nn(C(C)C)cc1,262.16624,[M+H]+,60.0,val,CCc1nn(C)cc1NC(=O)c1ccn(C(C)C)n1 +452624,CCc1nn(C)cc1NC(=O)c1nn(C(C)C)cc1,262.16624,[M+H]+,20.0,val,CCc1nn(C)cc1NC(=O)c1ccn(C(C)C)n1 +452625,Cc1cn(CC(=O)Nc2cn(C(C)(C)C)nc2)nc1,262.16624,[M+H]+,20.0,val,Cc1cnn(CC(=O)Nc2cnn(C(C)(C)C)c2)c1 +452626,Cc1cn(CC(=O)Nc2cn(C(C)(C)C)nc2)nc1,262.16624,[M+H]+,20.0,val,Cc1cnn(CC(=O)Nc2cnn(C(C)(C)C)c2)c1 +452627,Cc1cn(CC(=O)Nc2cn(C(C)(C)C)nc2)nc1,262.16624,[M+H]+,60.0,val,Cc1cnn(CC(=O)Nc2cnn(C(C)(C)C)c2)c1 +452628,Cc1cn(CC(=O)Nc2cn(C(C)(C)C)nc2)nc1,262.16624,[M+H]+,15.0,val,Cc1cnn(CC(=O)Nc2cnn(C(C)(C)C)c2)c1 +452629,Cc1cn(CC(=O)Nc2cn(C(C)(C)C)nc2)nc1,262.16624,[M+H]+,20.0,val,Cc1cnn(CC(=O)Nc2cnn(C(C)(C)C)c2)c1 +452630,COC1CC(Nc2c3cnn(C)c3ncn2)C1(C)C,262.16624,[M+H]+,20.0,val,COC1CC(Nc2ncnc3c2cnn3C)C1(C)C +452631,COC1CC(Nc2c3cnn(C)c3ncn2)C1(C)C,262.16624,[M+H]+,20.0,val,COC1CC(Nc2ncnc3c2cnn3C)C1(C)C +452632,COC1CC(Nc2c3cnn(C)c3ncn2)C1(C)C,262.16624,[M+H]+,30.0,val,COC1CC(Nc2ncnc3c2cnn3C)C1(C)C +452633,COC1CC(Nc2c3cnn(C)c3ncn2)C1(C)C,262.16624,[M+H]+,60.0,val,COC1CC(Nc2ncnc3c2cnn3C)C1(C)C +452634,COC1CC(Nc2c3cnn(C)c3ncn2)C1(C)C,262.16624,[M+H]+,20.0,val,COC1CC(Nc2ncnc3c2cnn3C)C1(C)C +452635,COC1CC(Nc2c3cnn(C)c3ncn2)C1(C)C,262.16624,[M+H]+,45.0,val,COC1CC(Nc2ncnc3c2cnn3C)C1(C)C +452636,COC1CC(Nc2c3cnn(C)c3ncn2)C1(C)C,262.16624,[M+H]+,60.0,val,COC1CC(Nc2ncnc3c2cnn3C)C1(C)C +452637,COC1CC(Nc2c3cnn(C)c3ncn2)C1(C)C,262.16624,[M+H]+,20.0,val,COC1CC(Nc2ncnc3c2cnn3C)C1(C)C +452638,CCn1cnc2c(NC3CCC(O)CC3)ncnc21,262.16624,[M+H]+,20.0,val,CCn1cnc2c(NC3CCC(O)CC3)ncnc21 +452639,CCn1cnc2c(NC3CCC(O)CC3)ncnc21,262.16624,[M+H]+,20.0,val,CCn1cnc2c(NC3CCC(O)CC3)ncnc21 +452640,CCn1cnc2c(NC3CCC(O)CC3)ncnc21,262.16624,[M+H]+,60.0,val,CCn1cnc2c(NC3CCC(O)CC3)ncnc21 +452641,CCn1cnc2c(NC3CCC(O)CC3)ncnc21,262.16624,[M+H]+,20.0,val,CCn1cnc2c(NC3CCC(O)CC3)ncnc21 +452642,CCn1cnc2c(NC3CCC(O)CC3)ncnc21,262.16624,[M+H]+,45.0,val,CCn1cnc2c(NC3CCC(O)CC3)ncnc21 +452643,CCn1cnc2c(NC3CCC(O)CC3)ncnc21,262.16624,[M+H]+,60.0,val,CCn1cnc2c(NC3CCC(O)CC3)ncnc21 +452644,CCn1cnc2c(NC3CCC(O)CC3)ncnc21,262.16624,[M+H]+,20.0,val,CCn1cnc2c(NC3CCC(O)CC3)ncnc21 +452645,CCn1cnc2c(NC3CCC(O)CC3)ncnc21,262.16624,[M+H]+,45.0,val,CCn1cnc2c(NC3CCC(O)CC3)ncnc21 +452646,COCc1nn2CC(NC(=O)Nc3cn(C)nc3)CCc2n1,304.15275,[M-H]-,20.0,val,COCc1nc2n(n1)CC(NC(=O)Nc1cnn(C)c1)CC2 +452647,COCc1nn2CC(NC(=O)Nc3cn(C)nc3)CCc2n1,304.15275,[M-H]-,20.0,val,COCc1nc2n(n1)CC(NC(=O)Nc1cnn(C)c1)CC2 +452648,COCc1nn2CC(NC(=O)Nc3cn(C)nc3)CCc2n1,304.15275,[M-H]-,60.0,val,COCc1nc2n(n1)CC(NC(=O)Nc1cnn(C)c1)CC2 +452649,COCc1nn2CC(NC(=O)Nc3cn(C)nc3)CCc2n1,304.15275,[M-H]-,30.0,val,COCc1nc2n(n1)CC(NC(=O)Nc1cnn(C)c1)CC2 +452650,COCc1nn2CC(NC(=O)Nc3cn(C)nc3)CCc2n1,304.15275,[M-H]-,20.0,val,COCc1nc2n(n1)CC(NC(=O)Nc1cnn(C)c1)CC2 +452651,COCc1nn2CC(NC(=O)Nc3cn(C)nc3)CCc2n1,340.12942,[M+Cl]-,20.0,val,COCc1nc2n(n1)CC(NC(=O)Nc1cnn(C)c1)CC2 +452652,COCc1nn2CC(NC(=O)Nc3cn(C)nc3)CCc2n1,340.12942,[M+Cl]-,15.0,val,COCc1nc2n(n1)CC(NC(=O)Nc1cnn(C)c1)CC2 +452653,COCc1nn2CC(NC(=O)Nc3cn(C)nc3)CCc2n1,350.15823,[M+FA]-,20.0,val,COCc1nc2n(n1)CC(NC(=O)Nc1cnn(C)c1)CC2 +452654,COCc1nn2CC(NC(=O)Nc3cn(C)nc3)CCc2n1,350.15823,[M+FA]-,20.0,val,COCc1nc2n(n1)CC(NC(=O)Nc1cnn(C)c1)CC2 +452655,COCc1nn2CC(NC(=O)Nc3cn(C)nc3)CCc2n1,350.15823,[M+FA]-,60.0,val,COCc1nc2n(n1)CC(NC(=O)Nc1cnn(C)c1)CC2 +452656,COCc1nn2CC(NC(=O)Nc3cn(C)nc3)CCc2n1,350.15823,[M+FA]-,15.0,val,COCc1nc2n(n1)CC(NC(=O)Nc1cnn(C)c1)CC2 +452657,COCc1nn2CC(NC(=O)Nc3cn(C)nc3)CCc2n1,350.15823,[M+FA]-,20.0,val,COCc1nc2n(n1)CC(NC(=O)Nc1cnn(C)c1)CC2 +452658,COCc1nn2CC(NC(=O)Nc3cn(C)nc3)CCc2n1,306.1673,[M+H]+,20.0,val,COCc1nc2n(n1)CC(NC(=O)Nc1cnn(C)c1)CC2 +452659,COCc1nn2CC(NC(=O)Nc3cn(C)nc3)CCc2n1,306.1673,[M+H]+,20.0,val,COCc1nc2n(n1)CC(NC(=O)Nc1cnn(C)c1)CC2 +452660,COCc1nn2CC(NC(=O)Nc3cn(C)nc3)CCc2n1,306.1673,[M+H]+,60.0,val,COCc1nc2n(n1)CC(NC(=O)Nc1cnn(C)c1)CC2 +452661,COCc1nn2CC(NC(=O)Nc3cn(C)nc3)CCc2n1,306.1673,[M+H]+,15.0,val,COCc1nc2n(n1)CC(NC(=O)Nc1cnn(C)c1)CC2 +452662,COCc1nn2CC(NC(=O)Nc3cn(C)nc3)CCc2n1,306.1673,[M+H]+,20.0,val,COCc1nc2n(n1)CC(NC(=O)Nc1cnn(C)c1)CC2 +452663,CCOc1ccc(Oc2nc(N(C)C)nc(N(C)C)n2)nn1,306.1673,[M+H]+,20.0,val,CCOc1ccc(Oc2nc(N(C)C)nc(N(C)C)n2)nn1 +452664,CCOc1ccc(Oc2nc(N(C)C)nc(N(C)C)n2)nn1,306.1673,[M+H]+,20.0,val,CCOc1ccc(Oc2nc(N(C)C)nc(N(C)C)n2)nn1 +452665,CCOc1ccc(Oc2nc(N(C)C)nc(N(C)C)n2)nn1,306.1673,[M+H]+,60.0,val,CCOc1ccc(Oc2nc(N(C)C)nc(N(C)C)n2)nn1 +452666,CCOc1ccc(Oc2nc(N(C)C)nc(N(C)C)n2)nn1,306.1673,[M+H]+,30.0,val,CCOc1ccc(Oc2nc(N(C)C)nc(N(C)C)n2)nn1 +452667,CCOc1ccc(Oc2nc(N(C)C)nc(N(C)C)n2)nn1,306.1673,[M+H]+,20.0,val,CCOc1ccc(Oc2nc(N(C)C)nc(N(C)C)n2)nn1 +452668,CCOc1ccc(Oc2nc(N(C)C)nc(N(C)C)n2)nn1,306.1673,[M+H]+,30.0,val,CCOc1ccc(Oc2nc(N(C)C)nc(N(C)C)n2)nn1 +452669,CCOc1ccc(Oc2nc(N(C)C)nc(N(C)C)n2)nn1,306.1673,[M+H]+,60.0,val,CCOc1ccc(Oc2nc(N(C)C)nc(N(C)C)n2)nn1 +452670,CCOc1ccc(Oc2nc(N(C)C)nc(N(C)C)n2)nn1,306.1673,[M+H]+,20.0,val,CCOc1ccc(Oc2nc(N(C)C)nc(N(C)C)n2)nn1 +452671,CN(C)c1nc(CNC(=O)Nc2cccs2)nc(N(C)C)n1,322.14445,[M+H]+,20.0,val,CN(C)c1nc(CNC(=O)Nc2cccs2)nc(N(C)C)n1 +452672,CN(C)c1nc(CNC(=O)Nc2cccs2)nc(N(C)C)n1,322.14445,[M+H]+,20.0,val,CN(C)c1nc(CNC(=O)Nc2cccs2)nc(N(C)C)n1 +452673,CN(C)c1nc(CNC(=O)Nc2cccs2)nc(N(C)C)n1,322.14445,[M+H]+,60.0,val,CN(C)c1nc(CNC(=O)Nc2cccs2)nc(N(C)C)n1 +452674,CN(C)c1nc(CNC(=O)Nc2cccs2)nc(N(C)C)n1,322.14445,[M+H]+,30.0,val,CN(C)c1nc(CNC(=O)Nc2cccs2)nc(N(C)C)n1 +452675,CN(C)c1nc(CNC(=O)Nc2cccs2)nc(N(C)C)n1,322.14445,[M+H]+,20.0,val,CN(C)c1nc(CNC(=O)Nc2cccs2)nc(N(C)C)n1 +452676,CN(C)c1nc(CNC(=O)Nc2cccs2)nc(N(C)C)n1,322.14445,[M+H]+,60.0,val,CN(C)c1nc(CNC(=O)Nc2cccs2)nc(N(C)C)n1 +452677,CN(C)c1nc(CNC(=O)Nc2cccs2)nc(N(C)C)n1,322.14445,[M+H]+,30.0,val,CN(C)c1nc(CNC(=O)Nc2cccs2)nc(N(C)C)n1 +452678,CN(C)c1nc(CNC(=O)Nc2cccs2)nc(N(C)C)n1,322.14445,[M+H]+,20.0,val,CN(C)c1nc(CNC(=O)Nc2cccs2)nc(N(C)C)n1 +452679,O=C(O)C1(C(=O)N2CC3CCCCC3C2)CC1,236.12922,[M-H]-,20.0,val,O=C(O)C1(C(=O)N2CC3CCCCC3C2)CC1 +452680,O=C(O)C1(C(=O)N2CC3CCCCC3C2)CC1,236.12922,[M-H]-,20.0,val,O=C(O)C1(C(=O)N2CC3CCCCC3C2)CC1 +452681,O=C(O)C1(C(=O)N2CC3CCCCC3C2)CC1,236.12922,[M-H]-,60.0,val,O=C(O)C1(C(=O)N2CC3CCCCC3C2)CC1 +452682,O=C(O)C1(C(=O)N2CC3CCCCC3C2)CC1,236.12922,[M-H]-,30.0,val,O=C(O)C1(C(=O)N2CC3CCCCC3C2)CC1 +452683,O=C(O)C1(C(=O)N2CC3CCCCC3C2)CC1,236.12922,[M-H]-,20.0,val,O=C(O)C1(C(=O)N2CC3CCCCC3C2)CC1 +452684,O=C(O)CNC(=O)C12CC3CC(CC(C3)C1)C2,236.12922,[M-H]-,20.0,val,O=C(O)CNC(=O)C12CC3CC(CC(C3)C1)C2 +452685,O=C(O)CNC(=O)C12CC3CC(CC(C3)C1)C2,236.12922,[M-H]-,20.0,val,O=C(O)CNC(=O)C12CC3CC(CC(C3)C1)C2 +452686,O=C(O)CNC(=O)C12CC3CC(CC(C3)C1)C2,236.12922,[M-H]-,60.0,val,O=C(O)CNC(=O)C12CC3CC(CC(C3)C1)C2 +452687,O=C(O)CNC(=O)C12CC3CC(CC(C3)C1)C2,236.12922,[M-H]-,20.0,val,O=C(O)CNC(=O)C12CC3CC(CC(C3)C1)C2 +452688,O=C(O)CNC(=O)C12CC3CC(CC(C3)C1)C2,236.12922,[M-H]-,45.0,val,O=C(O)CNC(=O)C12CC3CC(CC(C3)C1)C2 +452689,O=C(O)CNC(=O)C12CC3CC(CC(C3)C1)C2,236.12922,[M-H]-,60.0,val,O=C(O)CNC(=O)C12CC3CC(CC(C3)C1)C2 +452690,O=C(O)CNC(=O)C12CC3CC(CC(C3)C1)C2,236.12922,[M-H]-,20.0,val,O=C(O)CNC(=O)C12CC3CC(CC(C3)C1)C2 +452691,O=C(O)CNC(=O)C12CC3CC(CC(C3)C1)C2,238.14377,[M+H]+,20.0,val,O=C(O)CNC(=O)C12CC3CC(CC(C3)C1)C2 +452692,O=C(O)CNC(=O)C12CC3CC(CC(C3)C1)C2,238.14377,[M+H]+,20.0,val,O=C(O)CNC(=O)C12CC3CC(CC(C3)C1)C2 +452693,O=C(O)CNC(=O)C12CC3CC(CC(C3)C1)C2,238.14377,[M+H]+,30.0,val,O=C(O)CNC(=O)C12CC3CC(CC(C3)C1)C2 +452694,O=C(O)CNC(=O)C12CC3CC(CC(C3)C1)C2,238.14377,[M+H]+,60.0,val,O=C(O)CNC(=O)C12CC3CC(CC(C3)C1)C2 +452695,O=C(O)CNC(=O)C12CC3CC(CC(C3)C1)C2,238.14377,[M+H]+,15.0,val,O=C(O)CNC(=O)C12CC3CC(CC(C3)C1)C2 +452696,O=C(O)CNC(=O)C12CC3CC(CC(C3)C1)C2,238.14377,[M+H]+,20.0,val,O=C(O)CNC(=O)C12CC3CC(CC(C3)C1)C2 +452697,O=C(O)CNC(=O)C12CC3CC(CC(C3)C1)C2,238.14377,[M+H]+,60.0,val,O=C(O)CNC(=O)C12CC3CC(CC(C3)C1)C2 +452698,O=C(O)CNC(=O)C12CC3CC(CC(C3)C1)C2,238.14377,[M+H]+,20.0,val,O=C(O)CNC(=O)C12CC3CC(CC(C3)C1)C2 +452699,O=C(O)CNC(=O)C12CC3CC(CC(C3)C1)C2,238.14377,[M+H]+,20.0,val,O=C(O)CNC(=O)C12CC3CC(CC(C3)C1)C2 +452700,O=C(O)CNC(=O)C12CC3CC(CC(C3)C1)C2,238.14377,[M+H]+,20.0,val,O=C(O)CNC(=O)C12CC3CC(CC(C3)C1)C2 +452701,O=C(O)CNC(=O)C12CC3CC(CC(C3)C1)C2,238.14377,[M+H]+,30.0,val,O=C(O)CNC(=O)C12CC3CC(CC(C3)C1)C2 +452702,O=C(O)CNC(=O)C12CC3CC(CC(C3)C1)C2,238.14377,[M+H]+,60.0,val,O=C(O)CNC(=O)C12CC3CC(CC(C3)C1)C2 +452703,O=C(O)CNC(=O)C12CC3CC(CC(C3)C1)C2,238.14377,[M+H]+,15.0,val,O=C(O)CNC(=O)C12CC3CC(CC(C3)C1)C2 +452704,O=C(O)CNC(=O)C12CC3CC(CC(C3)C1)C2,238.14377,[M+H]+,20.0,val,O=C(O)CNC(=O)C12CC3CC(CC(C3)C1)C2 +452705,O=C(O)CNC(=O)C12CC3CC(CC(C3)C1)C2,238.14377,[M+H]+,60.0,val,O=C(O)CNC(=O)C12CC3CC(CC(C3)C1)C2 +452706,O=C(O)CNC(=O)C12CC3CC(CC(C3)C1)C2,238.14377,[M+H]+,20.0,val,O=C(O)CNC(=O)C12CC3CC(CC(C3)C1)C2 +452707,O=C(O)C1(C(=O)N2CC3CCCCC3C2)CC1,220.13321,[M+H-H2O]+,20.0,val,O=C(O)C1(C(=O)N2CC3CCCCC3C2)CC1 +452708,O=C(O)C1(C(=O)N2CC3CCCCC3C2)CC1,220.13321,[M+H-H2O]+,20.0,val,O=C(O)C1(C(=O)N2CC3CCCCC3C2)CC1 +452709,O=C(O)C1(C(=O)N2CC3CCCCC3C2)CC1,220.13321,[M+H-H2O]+,60.0,val,O=C(O)C1(C(=O)N2CC3CCCCC3C2)CC1 +452710,O=C(O)C1(C(=O)N2CC3CCCCC3C2)CC1,220.13321,[M+H-H2O]+,30.0,val,O=C(O)C1(C(=O)N2CC3CCCCC3C2)CC1 +452711,O=C(O)C1(C(=O)N2CC3CCCCC3C2)CC1,220.13321,[M+H-H2O]+,20.0,val,O=C(O)C1(C(=O)N2CC3CCCCC3C2)CC1 +452712,O=C(O)C1(C(=O)N2CC3CCCCC3C2)CC1,238.14377,[M+H]+,20.0,val,O=C(O)C1(C(=O)N2CC3CCCCC3C2)CC1 +452713,O=C(O)C1(C(=O)N2CC3CCCCC3C2)CC1,238.14377,[M+H]+,20.0,val,O=C(O)C1(C(=O)N2CC3CCCCC3C2)CC1 +452714,O=C(O)C1(C(=O)N2CC3CCCCC3C2)CC1,238.14377,[M+H]+,60.0,val,O=C(O)C1(C(=O)N2CC3CCCCC3C2)CC1 +452715,O=C(O)C1(C(=O)N2CC3CCCCC3C2)CC1,238.14377,[M+H]+,30.0,val,O=C(O)C1(C(=O)N2CC3CCCCC3C2)CC1 +452716,O=C(O)C1(C(=O)N2CC3CCCCC3C2)CC1,238.14377,[M+H]+,20.0,val,O=C(O)C1(C(=O)N2CC3CCCCC3C2)CC1 +452717,O=C(O)C1(C(=O)N2CC3CCCCC3C2)CC1,238.14377,[M+H]+,60.0,val,O=C(O)C1(C(=O)N2CC3CCCCC3C2)CC1 +452718,O=C(O)C1(C(=O)N2CC3CCCCC3C2)CC1,238.14377,[M+H]+,30.0,val,O=C(O)C1(C(=O)N2CC3CCCCC3C2)CC1 +452719,O=C(O)C1(C(=O)N2CC3CCCCC3C2)CC1,238.14377,[M+H]+,20.0,val,O=C(O)C1(C(=O)N2CC3CCCCC3C2)CC1 +452720,O=C(O)c1c(CN2CCCCCC2CO)ccs1,268.10129,[M-H]-,15.0,val,O=C(O)c1sccc1CN1CCCCCC1CO +452721,O=C(O)c1c(CN2CCCCCC2CO)ccs1,268.10129,[M-H]-,15.0,val,O=C(O)c1sccc1CN1CCCCCC1CO +452722,O=C(O)c1c(CN2CCCCCC2CO)ccs1,268.10129,[M-H]-,20.0,val,O=C(O)c1sccc1CN1CCCCCC1CO +452723,O=C(O)c1c(CN2CCCCCC2CO)ccs1,268.10129,[M-H]-,60.0,val,O=C(O)c1sccc1CN1CCCCCC1CO +452724,O=C(O)c1c(CN2CCCCCC2CO)ccs1,268.10129,[M-H]-,15.0,val,O=C(O)c1sccc1CN1CCCCCC1CO +452725,O=C(O)c1c(CN2CCCCCC2CO)ccs1,270.11584,[M+H]+,20.0,val,O=C(O)c1sccc1CN1CCCCCC1CO +452726,O=C(O)c1c(CN2CCCCCC2CO)ccs1,270.11584,[M+H]+,20.0,val,O=C(O)c1sccc1CN1CCCCCC1CO +452727,O=C(O)c1c(CN2CCCCCC2CO)ccs1,270.11584,[M+H]+,60.0,val,O=C(O)c1sccc1CN1CCCCCC1CO +452728,O=C(O)c1c(CN2CCCCCC2CO)ccs1,270.11584,[M+H]+,20.0,val,O=C(O)c1sccc1CN1CCCCCC1CO +452729,O=C(O)c1c(CN2CCCCCC2CO)ccs1,270.11584,[M+H]+,45.0,val,O=C(O)c1sccc1CN1CCCCCC1CO +452730,O=C(O)c1c(CN2CCCCCC2CO)ccs1,270.11584,[M+H]+,60.0,val,O=C(O)c1sccc1CN1CCCCCC1CO +452731,O=C(O)c1c(CN2CCCCCC2CO)ccs1,270.11584,[M+H]+,20.0,val,O=C(O)c1sccc1CN1CCCCCC1CO +452732,O=C(O)c1c(CN2CCCCCC2CO)ccs1,270.11584,[M+H]+,45.0,val,O=C(O)c1sccc1CN1CCCCCC1CO +452733,Cc1cc(C(=O)NCC2(O)CSCCSC2)c(C)o1,300.07336,[M-H]-,20.0,val,Cc1cc(C(=O)NCC2(O)CSCCSC2)c(C)o1 +452734,Cc1cc(C(=O)NCC2(O)CSCCSC2)c(C)o1,300.07336,[M-H]-,20.0,val,Cc1cc(C(=O)NCC2(O)CSCCSC2)c(C)o1 +452735,Cc1cc(C(=O)NCC2(O)CSCCSC2)c(C)o1,300.07336,[M-H]-,60.0,val,Cc1cc(C(=O)NCC2(O)CSCCSC2)c(C)o1 +452736,Cc1cc(C(=O)NCC2(O)CSCCSC2)c(C)o1,300.07336,[M-H]-,30.0,val,Cc1cc(C(=O)NCC2(O)CSCCSC2)c(C)o1 +452737,Cc1cc(C(=O)NCC2(O)CSCCSC2)c(C)o1,300.07336,[M-H]-,20.0,val,Cc1cc(C(=O)NCC2(O)CSCCSC2)c(C)o1 +452738,Cc1cc(C(=O)NCC2(O)CSCCSC2)c(C)o1,346.07884,[M+FA]-,20.0,val,Cc1cc(C(=O)NCC2(O)CSCCSC2)c(C)o1 +452739,Cc1cc(C(=O)NCC2(O)CSCCSC2)c(C)o1,346.07884,[M+FA]-,20.0,val,Cc1cc(C(=O)NCC2(O)CSCCSC2)c(C)o1 +452740,Cc1cc(C(=O)NCC2(O)CSCCSC2)c(C)o1,346.07884,[M+FA]-,60.0,val,Cc1cc(C(=O)NCC2(O)CSCCSC2)c(C)o1 +452741,Cc1cc(C(=O)NCC2(O)CSCCSC2)c(C)o1,346.07884,[M+FA]-,15.0,val,Cc1cc(C(=O)NCC2(O)CSCCSC2)c(C)o1 +452742,Cc1cc(C(=O)NCC2(O)CSCCSC2)c(C)o1,346.07884,[M+FA]-,20.0,val,Cc1cc(C(=O)NCC2(O)CSCCSC2)c(C)o1 +452743,Cc1cc(C(=O)NCC2(O)CSCCSC2)c(C)o1,284.07735,[M+H-H2O]+,20.0,val,Cc1cc(C(=O)NCC2(O)CSCCSC2)c(C)o1 +452744,Cc1cc(C(=O)NCC2(O)CSCCSC2)c(C)o1,284.07735,[M+H-H2O]+,20.0,val,Cc1cc(C(=O)NCC2(O)CSCCSC2)c(C)o1 +452745,Cc1cc(C(=O)NCC2(O)CSCCSC2)c(C)o1,284.07735,[M+H-H2O]+,60.0,val,Cc1cc(C(=O)NCC2(O)CSCCSC2)c(C)o1 +452746,Cc1cc(C(=O)NCC2(O)CSCCSC2)c(C)o1,284.07735,[M+H-H2O]+,30.0,val,Cc1cc(C(=O)NCC2(O)CSCCSC2)c(C)o1 +452747,Cc1cc(C(=O)NCC2(O)CSCCSC2)c(C)o1,284.07735,[M+H-H2O]+,20.0,val,Cc1cc(C(=O)NCC2(O)CSCCSC2)c(C)o1 +452748,Cc1cc(C(=O)NCC2(O)CSCCSC2)c(C)o1,284.07735,[M+H-H2O]+,30.0,val,Cc1cc(C(=O)NCC2(O)CSCCSC2)c(C)o1 +452749,Cc1cc(C(=O)NCC2(O)CSCCSC2)c(C)o1,284.07735,[M+H-H2O]+,20.0,val,Cc1cc(C(=O)NCC2(O)CSCCSC2)c(C)o1 +452750,Cc1cc(C(=O)NCC2(O)CSCCSC2)c(C)o1,284.07735,[M+H-H2O]+,60.0,val,Cc1cc(C(=O)NCC2(O)CSCCSC2)c(C)o1 +452751,Cc1cc(C(=O)NCC2(O)CSCCSC2)c(C)o1,302.08791,[M+H]+,20.0,val,Cc1cc(C(=O)NCC2(O)CSCCSC2)c(C)o1 +452752,Cc1cc(C(=O)NCC2(O)CSCCSC2)c(C)o1,302.08791,[M+H]+,20.0,val,Cc1cc(C(=O)NCC2(O)CSCCSC2)c(C)o1 +452753,Cc1cc(C(=O)NCC2(O)CSCCSC2)c(C)o1,302.08791,[M+H]+,60.0,val,Cc1cc(C(=O)NCC2(O)CSCCSC2)c(C)o1 +452754,Cc1cc(C(=O)NCC2(O)CSCCSC2)c(C)o1,302.08791,[M+H]+,15.0,val,Cc1cc(C(=O)NCC2(O)CSCCSC2)c(C)o1 +452755,Cc1cc(C(=O)NCC2(O)CSCCSC2)c(C)o1,302.08791,[M+H]+,20.0,val,Cc1cc(C(=O)NCC2(O)CSCCSC2)c(C)o1 +452756,Cc1nnc(N2CCCC(C(=O)N3CCSCC3)C2)s1,313.11513,[M+H]+,20.0,val,Cc1nnc(N2CCCC(C(=O)N3CCSCC3)C2)s1 +452757,Cc1nnc(N2CCCC(C(=O)N3CCSCC3)C2)s1,313.11513,[M+H]+,20.0,val,Cc1nnc(N2CCCC(C(=O)N3CCSCC3)C2)s1 +452758,Cc1nnc(N2CCCC(C(=O)N3CCSCC3)C2)s1,313.11513,[M+H]+,60.0,val,Cc1nnc(N2CCCC(C(=O)N3CCSCC3)C2)s1 +452759,Cc1nnc(N2CCCC(C(=O)N3CCSCC3)C2)s1,313.11513,[M+H]+,30.0,val,Cc1nnc(N2CCCC(C(=O)N3CCSCC3)C2)s1 +452760,Cc1nnc(N2CCCC(C(=O)N3CCSCC3)C2)s1,313.11513,[M+H]+,20.0,val,Cc1nnc(N2CCCC(C(=O)N3CCSCC3)C2)s1 +452761,Cc1nnc(N2CCCC(C(=O)N3CCSCC3)C2)s1,313.11513,[M+H]+,30.0,val,Cc1nnc(N2CCCC(C(=O)N3CCSCC3)C2)s1 +452762,Cc1nnc(N2CCCC(C(=O)N3CCSCC3)C2)s1,313.11513,[M+H]+,60.0,val,Cc1nnc(N2CCCC(C(=O)N3CCSCC3)C2)s1 +452763,Cc1nnc(N2CCCC(C(=O)N3CCSCC3)C2)s1,313.11513,[M+H]+,20.0,val,Cc1nnc(N2CCCC(C(=O)N3CCSCC3)C2)s1 +452764,CCC(CC)Nc1c2nnn(CC3CC3)c2ncn1,261.18222,[M+H]+,20.0,val,CCC(CC)Nc1ncnc2c1nnn2CC1CC1 +452765,CCC(CC)Nc1c2nnn(CC3CC3)c2ncn1,261.18222,[M+H]+,20.0,val,CCC(CC)Nc1ncnc2c1nnn2CC1CC1 +452766,CCC(CC)Nc1c2nnn(CC3CC3)c2ncn1,261.18222,[M+H]+,60.0,val,CCC(CC)Nc1ncnc2c1nnn2CC1CC1 +452767,CCC(CC)Nc1c2nnn(CC3CC3)c2ncn1,261.18222,[M+H]+,30.0,val,CCC(CC)Nc1ncnc2c1nnn2CC1CC1 +452768,CCC(CC)Nc1c2nnn(CC3CC3)c2ncn1,261.18222,[M+H]+,20.0,val,CCC(CC)Nc1ncnc2c1nnn2CC1CC1 +452769,CCC(CC)Nc1c2nnn(CC3CC3)c2ncn1,261.18222,[M+H]+,60.0,val,CCC(CC)Nc1ncnc2c1nnn2CC1CC1 +452770,CCC(CC)Nc1c2nnn(CC3CC3)c2ncn1,261.18222,[M+H]+,30.0,val,CCC(CC)Nc1ncnc2c1nnn2CC1CC1 +452771,CCC(CC)Nc1c2nnn(CC3CC3)c2ncn1,261.18222,[M+H]+,20.0,val,CCC(CC)Nc1ncnc2c1nnn2CC1CC1 +452772,CNCc1cn(Cc2nn(C3CCCC3)cc2)nn1,261.18222,[M+H]+,20.0,val,CNCc1cn(Cc2ccn(C3CCCC3)n2)nn1 +452773,CNCc1cn(Cc2nn(C3CCCC3)cc2)nn1,261.18222,[M+H]+,20.0,val,CNCc1cn(Cc2ccn(C3CCCC3)n2)nn1 +452774,CNCc1cn(Cc2nn(C3CCCC3)cc2)nn1,261.18222,[M+H]+,30.0,val,CNCc1cn(Cc2ccn(C3CCCC3)n2)nn1 +452775,CNCc1cn(Cc2nn(C3CCCC3)cc2)nn1,261.18222,[M+H]+,60.0,val,CNCc1cn(Cc2ccn(C3CCCC3)n2)nn1 +452776,CNCc1cn(Cc2nn(C3CCCC3)cc2)nn1,261.18222,[M+H]+,15.0,val,CNCc1cn(Cc2ccn(C3CCCC3)n2)nn1 +452777,CNCc1cn(Cc2nn(C3CCCC3)cc2)nn1,261.18222,[M+H]+,20.0,val,CNCc1cn(Cc2ccn(C3CCCC3)n2)nn1 +452778,CNCc1cn(Cc2nn(C3CCCC3)cc2)nn1,261.18222,[M+H]+,60.0,val,CNCc1cn(Cc2ccn(C3CCCC3)n2)nn1 +452779,CNCc1cn(Cc2nn(C3CCCC3)cc2)nn1,261.18222,[M+H]+,20.0,val,CNCc1cn(Cc2ccn(C3CCCC3)n2)nn1 +452780,CN(CC1CCNCC1)c1c2cnn(C)c2ncn1,261.18222,[M+H]+,20.0,val,CN(CC1CCNCC1)c1ncnc2c1cnn2C +452781,CN(CC1CCNCC1)c1c2cnn(C)c2ncn1,261.18222,[M+H]+,20.0,val,CN(CC1CCNCC1)c1ncnc2c1cnn2C +452782,CN(CC1CCNCC1)c1c2cnn(C)c2ncn1,261.18222,[M+H]+,60.0,val,CN(CC1CCNCC1)c1ncnc2c1cnn2C +452783,CN(CC1CCNCC1)c1c2cnn(C)c2ncn1,261.18222,[M+H]+,30.0,val,CN(CC1CCNCC1)c1ncnc2c1cnn2C +452784,CN(CC1CCNCC1)c1c2cnn(C)c2ncn1,261.18222,[M+H]+,20.0,val,CN(CC1CCNCC1)c1ncnc2c1cnn2C +452785,CN(CC1CCNCC1)c1ncnc2c1cnn2C,261.18222,[M+H]+,20.0,val,CN(CC1CCNCC1)c1ncnc2c1cnn2C +452786,CN(CC1CCNCC1)c1ncnc2c1cnn2C,261.18222,[M+H]+,20.0,val,CN(CC1CCNCC1)c1ncnc2c1cnn2C +452787,CN(CC1CCNCC1)c1ncnc2c1cnn2C,261.18222,[M+H]+,60.0,val,CN(CC1CCNCC1)c1ncnc2c1cnn2C +452788,CN(CC1CCNCC1)c1ncnc2c1cnn2C,261.18222,[M+H]+,30.0,val,CN(CC1CCNCC1)c1ncnc2c1cnn2C +452789,CN(CC1CCNCC1)c1ncnc2c1cnn2C,261.18222,[M+H]+,20.0,val,CN(CC1CCNCC1)c1ncnc2c1cnn2C +452790,CN(CC1CCNCC1)c1ncnc2c1cnn2C,261.18222,[M+H]+,30.0,val,CN(CC1CCNCC1)c1ncnc2c1cnn2C +452791,CN(CC1CCNCC1)c1ncnc2c1cnn2C,261.18222,[M+H]+,20.0,val,CN(CC1CCNCC1)c1ncnc2c1cnn2C +452792,CN(CC1CCNCC1)c1ncnc2c1cnn2C,261.18222,[M+H]+,60.0,val,CN(CC1CCNCC1)c1ncnc2c1cnn2C +452793,COCC1(CNc2cc(C)nc3ncnn23)CCCN1,277.17713,[M+H]+,20.0,val,COCC1(CNc2cc(C)nc3ncnn23)CCCN1 +452794,COCC1(CNc2cc(C)nc3ncnn23)CCCN1,277.17713,[M+H]+,20.0,val,COCC1(CNc2cc(C)nc3ncnn23)CCCN1 +452795,COCC1(CNc2cc(C)nc3ncnn23)CCCN1,277.17713,[M+H]+,60.0,val,COCC1(CNc2cc(C)nc3ncnn23)CCCN1 +452796,COCC1(CNc2cc(C)nc3ncnn23)CCCN1,277.17713,[M+H]+,30.0,val,COCC1(CNc2cc(C)nc3ncnn23)CCCN1 +452797,COCC1(CNc2cc(C)nc3ncnn23)CCCN1,277.17713,[M+H]+,20.0,val,COCC1(CNc2cc(C)nc3ncnn23)CCCN1 +452798,COCC1(CNc2cc(C)nc3ncnn23)CCCN1,277.17713,[M+H]+,60.0,val,COCC1(CNc2cc(C)nc3ncnn23)CCCN1 +452799,COCC1(CNc2cc(C)nc3ncnn23)CCCN1,277.17713,[M+H]+,30.0,val,COCC1(CNc2cc(C)nc3ncnn23)CCCN1 +452800,COCC1(CNc2cc(C)nc3ncnn23)CCCN1,277.17713,[M+H]+,20.0,val,COCC1(CNc2cc(C)nc3ncnn23)CCCN1 +452801,CNC(=O)CN1CCN(C(=O)Nc2c(C)nncc2)CC1,291.1575,[M-H]-,20.0,val,CNC(=O)CN1CCN(C(=O)Nc2ccnnc2C)CC1 +452802,CNC(=O)CN1CCN(C(=O)Nc2c(C)nncc2)CC1,291.1575,[M-H]-,20.0,val,CNC(=O)CN1CCN(C(=O)Nc2ccnnc2C)CC1 +452803,CNC(=O)CN1CCN(C(=O)Nc2c(C)nncc2)CC1,291.1575,[M-H]-,60.0,val,CNC(=O)CN1CCN(C(=O)Nc2ccnnc2C)CC1 +452804,CNC(=O)CN1CCN(C(=O)Nc2c(C)nncc2)CC1,291.1575,[M-H]-,30.0,val,CNC(=O)CN1CCN(C(=O)Nc2ccnnc2C)CC1 +452805,CNC(=O)CN1CCN(C(=O)Nc2c(C)nncc2)CC1,291.1575,[M-H]-,20.0,val,CNC(=O)CN1CCN(C(=O)Nc2ccnnc2C)CC1 +452806,CNC(=O)CN1CCN(C(=O)Nc2c(C)nncc2)CC1,291.1575,[M-H]-,60.0,val,CNC(=O)CN1CCN(C(=O)Nc2ccnnc2C)CC1 +452807,CNC(=O)CN1CCN(C(=O)Nc2c(C)nncc2)CC1,291.1575,[M-H]-,30.0,val,CNC(=O)CN1CCN(C(=O)Nc2ccnnc2C)CC1 +452808,CNC(=O)CN1CCN(C(=O)Nc2c(C)nncc2)CC1,291.1575,[M-H]-,20.0,val,CNC(=O)CN1CCN(C(=O)Nc2ccnnc2C)CC1 +452809,CNC(=O)CN1CCN(C(=O)Nc2c(C)nncc2)CC1,327.13418,[M+Cl]-,20.0,val,CNC(=O)CN1CCN(C(=O)Nc2ccnnc2C)CC1 +452810,CNC(=O)CN1CCN(C(=O)Nc2c(C)nncc2)CC1,327.13418,[M+Cl]-,20.0,val,CNC(=O)CN1CCN(C(=O)Nc2ccnnc2C)CC1 +452811,CNC(=O)CN1CCN(C(=O)Nc2c(C)nncc2)CC1,327.13418,[M+Cl]-,60.0,val,CNC(=O)CN1CCN(C(=O)Nc2ccnnc2C)CC1 +452812,CNC(=O)CN1CCN(C(=O)Nc2c(C)nncc2)CC1,327.13418,[M+Cl]-,15.0,val,CNC(=O)CN1CCN(C(=O)Nc2ccnnc2C)CC1 +452813,CNC(=O)CN1CCN(C(=O)Nc2c(C)nncc2)CC1,327.13418,[M+Cl]-,20.0,val,CNC(=O)CN1CCN(C(=O)Nc2ccnnc2C)CC1 +452814,CNC(=O)CN1CCN(C(=O)Nc2c(C)nncc2)CC1,293.17205,[M+H]+,20.0,val,CNC(=O)CN1CCN(C(=O)Nc2ccnnc2C)CC1 +452815,CNC(=O)CN1CCN(C(=O)Nc2c(C)nncc2)CC1,293.17205,[M+H]+,20.0,val,CNC(=O)CN1CCN(C(=O)Nc2ccnnc2C)CC1 +452816,CNC(=O)CN1CCN(C(=O)Nc2c(C)nncc2)CC1,293.17205,[M+H]+,60.0,val,CNC(=O)CN1CCN(C(=O)Nc2ccnnc2C)CC1 +452817,CNC(=O)CN1CCN(C(=O)Nc2c(C)nncc2)CC1,293.17205,[M+H]+,15.0,val,CNC(=O)CN1CCN(C(=O)Nc2ccnnc2C)CC1 +452818,CNC(=O)CN1CCN(C(=O)Nc2c(C)nncc2)CC1,293.17205,[M+H]+,20.0,val,CNC(=O)CN1CCN(C(=O)Nc2ccnnc2C)CC1 +452819,CC1=CC(=O)CC(C)(C)C1(O)/C=C/C(C)O,269.13945,[M+FA]-,20.0,val,CC1=CC(=O)CC(C)(C)C1(O)/C=C/C(C)O +452820,CC1=CC(=O)CC(C)(C)C1(O)/C=C/C(C)O,269.13945,[M+FA]-,60.0,val,CC1=CC(=O)CC(C)(C)C1(O)/C=C/C(C)O +452821,CC1=CC(=O)CC(C)(C)C1(O)/C=C/C(C)O,269.13945,[M+FA]-,15.0,val,CC1=CC(=O)CC(C)(C)C1(O)/C=C/C(C)O +452822,CC1=CC(=O)CC(C)(C)C1(O)/C=C/C(C)O,269.13945,[M+FA]-,20.0,val,CC1=CC(=O)CC(C)(C)C1(O)/C=C/C(C)O +452823,CC1=CC(=O)CC(C)(C)C1(O)/C=C/C(C)O,269.13945,[M+FA]-,60.0,val,CC1=CC(=O)CC(C)(C)C1(O)/C=C/C(C)O +452824,CC1=CC(=O)CC(C)(C)C1(O)/C=C/C(C)O,269.13945,[M+FA]-,15.0,val,CC1=CC(=O)CC(C)(C)C1(O)/C=C/C(C)O +452825,CC1=CC(=O)CC(C)(C)C1(O)/C=C/C(C)O,269.13945,[M+FA]-,20.0,val,CC1=CC(=O)CC(C)(C)C1(O)/C=C/C(C)O +452826,CC(=O)C(C)CCCCCC1C=CC(=O)O1,225.14852,[M+H]+,20.0,val,CC(=O)C(C)CCCCCC1C=CC(=O)O1 +452827,CC(=O)C(C)CCCCCC1C=CC(=O)O1,225.14852,[M+H]+,20.0,val,CC(=O)C(C)CCCCCC1C=CC(=O)O1 +452828,CC(=O)C(C)CCCCCC1C=CC(=O)O1,225.14852,[M+H]+,60.0,val,CC(=O)C(C)CCCCCC1C=CC(=O)O1 +452829,CC(=O)C(C)CCCCCC1C=CC(=O)O1,225.14852,[M+H]+,30.0,val,CC(=O)C(C)CCCCCC1C=CC(=O)O1 +452830,CC(=O)C(C)CCCCCC1C=CC(=O)O1,225.14852,[M+H]+,20.0,val,CC(=O)C(C)CCCCCC1C=CC(=O)O1 +452831,CC(=O)C(C)CCCCCC1C=CC(=O)O1,225.14852,[M+H]+,60.0,val,CC(=O)C(C)CCCCCC1C=CC(=O)O1 +452832,CC(=O)C(C)CCCCCC1C=CC(=O)O1,225.14852,[M+H]+,30.0,val,CC(=O)C(C)CCCCCC1C=CC(=O)O1 +452833,CC(=O)C(C)CCCCCC1C=CC(=O)O1,225.14852,[M+H]+,20.0,val,CC(=O)C(C)CCCCCC1C=CC(=O)O1 +452834,CC(=O)C(C)CCCCCC1C=CC(=O)O1,242.17507,[M+NH4]+,20.0,val,CC(=O)C(C)CCCCCC1C=CC(=O)O1 +452835,CC(=O)C(C)CCCCCC1C=CC(=O)O1,242.17507,[M+NH4]+,20.0,val,CC(=O)C(C)CCCCCC1C=CC(=O)O1 +452836,CC(=O)C(C)CCCCCC1C=CC(=O)O1,242.17507,[M+NH4]+,60.0,val,CC(=O)C(C)CCCCCC1C=CC(=O)O1 +452837,CC(=O)C(C)CCCCCC1C=CC(=O)O1,242.17507,[M+NH4]+,15.0,val,CC(=O)C(C)CCCCCC1C=CC(=O)O1 +452838,CC(=O)C(C)CCCCCC1C=CC(=O)O1,242.17507,[M+NH4]+,20.0,val,CC(=O)C(C)CCCCCC1C=CC(=O)O1 +452839,CC(=O)C(C)CCCCCC1C=CC(=O)O1,247.13046,[M+Na]+,20.0,val,CC(=O)C(C)CCCCCC1C=CC(=O)O1 +452840,CC(=O)C(C)CCCCCC1C=CC(=O)O1,247.13046,[M+Na]+,60.0,val,CC(=O)C(C)CCCCCC1C=CC(=O)O1 +452841,CC(=O)C(C)CCCCCC1C=CC(=O)O1,247.13046,[M+Na]+,30.0,val,CC(=O)C(C)CCCCCC1C=CC(=O)O1 +452842,CC(=O)C(C)CCCCCC1C=CC(=O)O1,247.13046,[M+Na]+,20.0,val,CC(=O)C(C)CCCCCC1C=CC(=O)O1 +452843,Cc1nn(C)c(C)c1CNc1nc(C(C)(C)C)ns1,280.15904,[M+H]+,20.0,val,Cc1nn(C)c(C)c1CNc1nc(C(C)(C)C)ns1 +452844,Cc1nn(C)c(C)c1CNc1nc(C(C)(C)C)ns1,280.15904,[M+H]+,20.0,val,Cc1nn(C)c(C)c1CNc1nc(C(C)(C)C)ns1 +452845,Cc1nn(C)c(C)c1CNc1nc(C(C)(C)C)ns1,280.15904,[M+H]+,30.0,val,Cc1nn(C)c(C)c1CNc1nc(C(C)(C)C)ns1 +452846,Cc1nn(C)c(C)c1CNc1nc(C(C)(C)C)ns1,280.15904,[M+H]+,60.0,val,Cc1nn(C)c(C)c1CNc1nc(C(C)(C)C)ns1 +452847,Cc1nn(C)c(C)c1CNc1nc(C(C)(C)C)ns1,280.15904,[M+H]+,15.0,val,Cc1nn(C)c(C)c1CNc1nc(C(C)(C)C)ns1 +452848,Cc1nn(C)c(C)c1CNc1nc(C(C)(C)C)ns1,280.15904,[M+H]+,20.0,val,Cc1nn(C)c(C)c1CNc1nc(C(C)(C)C)ns1 +452849,Cc1nn(C)c(C)c1CNc1nc(C(C)(C)C)ns1,280.15904,[M+H]+,60.0,val,Cc1nn(C)c(C)c1CNc1nc(C(C)(C)C)ns1 +452850,Cc1nn(C)c(C)c1CNc1nc(C(C)(C)C)ns1,280.15904,[M+H]+,20.0,val,Cc1nn(C)c(C)c1CNc1nc(C(C)(C)C)ns1 +452851,CO[C@@H]([C@@H]1OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O)[C@H](O)CO,345.14157,[M-H]-,20.0,val,CO[C@@H]([C@@H]1OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O)[C@H](O)CO +452852,CO[C@@H]([C@@H]1OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O)[C@H](O)CO,345.14157,[M-H]-,20.0,val,CO[C@@H]([C@@H]1OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O)[C@H](O)CO +452853,CO[C@@H]([C@@H]1OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O)[C@H](O)CO,345.14157,[M-H]-,60.0,val,CO[C@@H]([C@@H]1OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O)[C@H](O)CO +452854,CO[C@@H]([C@@H]1OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O)[C@H](O)CO,345.14157,[M-H]-,30.0,val,CO[C@@H]([C@@H]1OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O)[C@H](O)CO +452855,CO[C@@H]([C@@H]1OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O)[C@H](O)CO,345.14157,[M-H]-,20.0,val,CO[C@@H]([C@@H]1OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O)[C@H](O)CO +452856,CO[C@@H]([C@@H]1OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O)[C@H](O)CO,345.14157,[M-H]-,60.0,val,CO[C@@H]([C@@H]1OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O)[C@H](O)CO +452857,CO[C@@H]([C@@H]1OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O)[C@H](O)CO,345.14157,[M-H]-,30.0,val,CO[C@@H]([C@@H]1OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O)[C@H](O)CO +452858,CO[C@@H]([C@@H]1OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O)[C@H](O)CO,345.14157,[M-H]-,20.0,val,CO[C@@H]([C@@H]1OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O)[C@H](O)CO +452859,CO[C@@H]([C@@H]1OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O)[C@H](O)CO,347.15612,[M+H]+,20.0,val,CO[C@@H]([C@@H]1OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O)[C@H](O)CO +452860,CO[C@@H]([C@@H]1OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O)[C@H](O)CO,347.15612,[M+H]+,20.0,val,CO[C@@H]([C@@H]1OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O)[C@H](O)CO +452861,CO[C@@H]([C@@H]1OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O)[C@H](O)CO,347.15612,[M+H]+,60.0,val,CO[C@@H]([C@@H]1OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O)[C@H](O)CO +452862,CO[C@@H]([C@@H]1OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O)[C@H](O)CO,347.15612,[M+H]+,30.0,val,CO[C@@H]([C@@H]1OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O)[C@H](O)CO +452863,CO[C@@H]([C@@H]1OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O)[C@H](O)CO,347.15612,[M+H]+,20.0,val,CO[C@@H]([C@@H]1OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O)[C@H](O)CO +452864,CO[C@@H]([C@@H]1OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O)[C@H](O)CO,347.15612,[M+H]+,60.0,val,CO[C@@H]([C@@H]1OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O)[C@H](O)CO +452865,CO[C@@H]([C@@H]1OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O)[C@H](O)CO,347.15612,[M+H]+,30.0,val,CO[C@@H]([C@@H]1OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O)[C@H](O)CO +452866,CO[C@@H]([C@@H]1OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O)[C@H](O)CO,347.15612,[M+H]+,20.0,val,CO[C@@H]([C@@H]1OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O)[C@H](O)CO +452867,O=C(CCn1cncn1)N1CCN(S(=O)(=O)N2CCOCC2)CC1,403.14053,[M+FA]-,20.0,val,O=C(CCn1cncn1)N1CCN(S(=O)(=O)N2CCOCC2)CC1 +452868,O=C(CCn1cncn1)N1CCN(S(=O)(=O)N2CCOCC2)CC1,403.14053,[M+FA]-,60.0,val,O=C(CCn1cncn1)N1CCN(S(=O)(=O)N2CCOCC2)CC1 +452869,O=C(CCn1cncn1)N1CCN(S(=O)(=O)N2CCOCC2)CC1,403.14053,[M+FA]-,15.0,val,O=C(CCn1cncn1)N1CCN(S(=O)(=O)N2CCOCC2)CC1 +452870,O=C(CCn1cncn1)N1CCN(S(=O)(=O)N2CCOCC2)CC1,403.14053,[M+FA]-,20.0,val,O=C(CCn1cncn1)N1CCN(S(=O)(=O)N2CCOCC2)CC1 +452871,O=C(CCn1cncn1)N1CCN(S(=O)(=O)N2CCOCC2)CC1,359.1496,[M+H]+,20.0,val,O=C(CCn1cncn1)N1CCN(S(=O)(=O)N2CCOCC2)CC1 +452872,O=C(CCn1cncn1)N1CCN(S(=O)(=O)N2CCOCC2)CC1,359.1496,[M+H]+,20.0,val,O=C(CCn1cncn1)N1CCN(S(=O)(=O)N2CCOCC2)CC1 +452873,O=C(CCn1cncn1)N1CCN(S(=O)(=O)N2CCOCC2)CC1,359.1496,[M+H]+,60.0,val,O=C(CCn1cncn1)N1CCN(S(=O)(=O)N2CCOCC2)CC1 +452874,O=C(CCn1cncn1)N1CCN(S(=O)(=O)N2CCOCC2)CC1,359.1496,[M+H]+,30.0,val,O=C(CCn1cncn1)N1CCN(S(=O)(=O)N2CCOCC2)CC1 +452875,O=C(CCn1cncn1)N1CCN(S(=O)(=O)N2CCOCC2)CC1,359.1496,[M+H]+,20.0,val,O=C(CCn1cncn1)N1CCN(S(=O)(=O)N2CCOCC2)CC1 +452876,CC1=CC(=O)CC(C)(C)C1(O)CCC(C)O,271.1551,[M+FA]-,20.0,val,CC1=CC(=O)CC(C)(C)C1(O)CCC(C)O +452877,CC1=CC(=O)CC(C)(C)C1(O)CCC(C)O,271.1551,[M+FA]-,20.0,val,CC1=CC(=O)CC(C)(C)C1(O)CCC(C)O +452878,CC1=CC(=O)CC(C)(C)C1(O)CCC(C)O,271.1551,[M+FA]-,60.0,val,CC1=CC(=O)CC(C)(C)C1(O)CCC(C)O +452879,CC1=CC(=O)CC(C)(C)C1(O)CCC(C)O,271.1551,[M+FA]-,15.0,val,CC1=CC(=O)CC(C)(C)C1(O)CCC(C)O +452880,CC1=CC(=O)CC(C)(C)C1(O)CCC(C)O,271.1551,[M+FA]-,20.0,val,CC1=CC(=O)CC(C)(C)C1(O)CCC(C)O +452881,CCC(C)(O)CCCCCC1C=CC(=O)O1,209.15361,[M+H-H2O]+,20.0,val,CCC(C)(O)CCCCCC1C=CC(=O)O1 +452882,CCC(C)(O)CCCCCC1C=CC(=O)O1,209.15361,[M+H-H2O]+,20.0,val,CCC(C)(O)CCCCCC1C=CC(=O)O1 +452883,CCC(C)(O)CCCCCC1C=CC(=O)O1,209.15361,[M+H-H2O]+,60.0,val,CCC(C)(O)CCCCCC1C=CC(=O)O1 +452884,CCC(C)(O)CCCCCC1C=CC(=O)O1,209.15361,[M+H-H2O]+,15.0,val,CCC(C)(O)CCCCCC1C=CC(=O)O1 +452885,CCC(C)(O)CCCCCC1C=CC(=O)O1,209.15361,[M+H-H2O]+,20.0,val,CCC(C)(O)CCCCCC1C=CC(=O)O1 +452886,CCC(C)(O)CCCCCC1C=CC(=O)O1,249.14611,[M+Na]+,20.0,val,CCC(C)(O)CCCCCC1C=CC(=O)O1 +452887,CCC(C)(O)CCCCCC1C=CC(=O)O1,249.14611,[M+Na]+,20.0,val,CCC(C)(O)CCCCCC1C=CC(=O)O1 +452888,CCC(C)(O)CCCCCC1C=CC(=O)O1,249.14611,[M+Na]+,60.0,val,CCC(C)(O)CCCCCC1C=CC(=O)O1 +452889,CCC(C)(O)CCCCCC1C=CC(=O)O1,249.14611,[M+Na]+,30.0,val,CCC(C)(O)CCCCCC1C=CC(=O)O1 +452890,CCC(C)(O)CCCCCC1C=CC(=O)O1,249.14611,[M+Na]+,20.0,val,CCC(C)(O)CCCCCC1C=CC(=O)O1 +452891,CC(O)C(C)CCCCCC1C=CC(=O)O1,209.15361,[M+H-H2O]+,20.0,val,CC(O)C(C)CCCCCC1C=CC(=O)O1 +452892,CC(O)C(C)CCCCCC1C=CC(=O)O1,209.15361,[M+H-H2O]+,20.0,val,CC(O)C(C)CCCCCC1C=CC(=O)O1 +452893,CC(O)C(C)CCCCCC1C=CC(=O)O1,209.15361,[M+H-H2O]+,60.0,val,CC(O)C(C)CCCCCC1C=CC(=O)O1 +452894,CC(O)C(C)CCCCCC1C=CC(=O)O1,209.15361,[M+H-H2O]+,15.0,val,CC(O)C(C)CCCCCC1C=CC(=O)O1 +452895,CC(O)C(C)CCCCCC1C=CC(=O)O1,209.15361,[M+H-H2O]+,20.0,val,CC(O)C(C)CCCCCC1C=CC(=O)O1 +452896,CC(O)C(C)CCCCCC1C=CC(=O)O1,227.16417,[M+H]+,20.0,val,CC(O)C(C)CCCCCC1C=CC(=O)O1 +452897,CC(O)C(C)CCCCCC1C=CC(=O)O1,227.16417,[M+H]+,20.0,val,CC(O)C(C)CCCCCC1C=CC(=O)O1 +452898,CC(O)C(C)CCCCCC1C=CC(=O)O1,227.16417,[M+H]+,60.0,val,CC(O)C(C)CCCCCC1C=CC(=O)O1 +452899,CC(O)C(C)CCCCCC1C=CC(=O)O1,227.16417,[M+H]+,30.0,val,CC(O)C(C)CCCCCC1C=CC(=O)O1 +452900,CC(O)C(C)CCCCCC1C=CC(=O)O1,227.16417,[M+H]+,20.0,val,CC(O)C(C)CCCCCC1C=CC(=O)O1 +452901,CC(C)n1cnc(S(=O)(=O)NC2CCCC2(C)C)c1,286.15837,[M+H]+,20.0,val,CC(C)n1cnc(S(=O)(=O)NC2CCCC2(C)C)c1 +452902,CC(C)n1cnc(S(=O)(=O)NC2CCCC2(C)C)c1,286.15837,[M+H]+,20.0,val,CC(C)n1cnc(S(=O)(=O)NC2CCCC2(C)C)c1 +452903,CC(C)n1cnc(S(=O)(=O)NC2CCCC2(C)C)c1,286.15837,[M+H]+,60.0,val,CC(C)n1cnc(S(=O)(=O)NC2CCCC2(C)C)c1 +452904,CC(C)n1cnc(S(=O)(=O)NC2CCCC2(C)C)c1,286.15837,[M+H]+,30.0,val,CC(C)n1cnc(S(=O)(=O)NC2CCCC2(C)C)c1 +452905,CC(C)n1cnc(S(=O)(=O)NC2CCCC2(C)C)c1,286.15837,[M+H]+,20.0,val,CC(C)n1cnc(S(=O)(=O)NC2CCCC2(C)C)c1 +452906,CC(C)n1cnc(S(=O)(=O)NC2CCCC2(C)C)c1,286.15837,[M+H]+,60.0,val,CC(C)n1cnc(S(=O)(=O)NC2CCCC2(C)C)c1 +452907,CC(C)n1cnc(S(=O)(=O)NC2CCCC2(C)C)c1,286.15837,[M+H]+,30.0,val,CC(C)n1cnc(S(=O)(=O)NC2CCCC2(C)C)c1 +452908,CC(C)n1cnc(S(=O)(=O)NC2CCCC2(C)C)c1,286.15837,[M+H]+,20.0,val,CC(C)n1cnc(S(=O)(=O)NC2CCCC2(C)C)c1 +452909,C/C=C/C=C(\C)C(=O)NC(CO)C(C)(O)CC,240.16052,[M-H]-,20.0,val,C/C=C/C=C(\C)C(=O)NC(CO)C(C)(O)CC +452910,C/C=C/C=C(\C)C(=O)NC(CO)C(C)(O)CC,240.16052,[M-H]-,20.0,val,C/C=C/C=C(\C)C(=O)NC(CO)C(C)(O)CC +452911,C/C=C/C=C(\C)C(=O)NC(CO)C(C)(O)CC,240.16052,[M-H]-,60.0,val,C/C=C/C=C(\C)C(=O)NC(CO)C(C)(O)CC +452912,C/C=C/C=C(\C)C(=O)NC(CO)C(C)(O)CC,240.16052,[M-H]-,30.0,val,C/C=C/C=C(\C)C(=O)NC(CO)C(C)(O)CC +452913,C/C=C/C=C(\C)C(=O)NC(CO)C(C)(O)CC,240.16052,[M-H]-,20.0,val,C/C=C/C=C(\C)C(=O)NC(CO)C(C)(O)CC +452914,C/C=C/C=C(\C)C(=O)NC(CO)C(C)(O)CC,286.166,[M+FA]-,20.0,val,C/C=C/C=C(\C)C(=O)NC(CO)C(C)(O)CC +452915,C/C=C/C=C(\C)C(=O)NC(CO)C(C)(O)CC,286.166,[M+FA]-,20.0,val,C/C=C/C=C(\C)C(=O)NC(CO)C(C)(O)CC +452916,C/C=C/C=C(\C)C(=O)NC(CO)C(C)(O)CC,286.166,[M+FA]-,60.0,val,C/C=C/C=C(\C)C(=O)NC(CO)C(C)(O)CC +452917,C/C=C/C=C(\C)C(=O)NC(CO)C(C)(O)CC,286.166,[M+FA]-,15.0,val,C/C=C/C=C(\C)C(=O)NC(CO)C(C)(O)CC +452918,C/C=C/C=C(\C)C(=O)NC(CO)C(C)(O)CC,286.166,[M+FA]-,20.0,val,C/C=C/C=C(\C)C(=O)NC(CO)C(C)(O)CC +452919,C/C=C/C=C(\C)C(=O)NC(CO)C(C)(O)CC,224.16451,[M+H-H2O]+,30.0,val,C/C=C/C=C(\C)C(=O)NC(CO)C(C)(O)CC +452920,C/C=C/C=C(\C)C(=O)NC(CO)C(C)(O)CC,224.16451,[M+H-H2O]+,30.0,val,C/C=C/C=C(\C)C(=O)NC(CO)C(C)(O)CC +452921,C/C=C/C=C(\C)C(=O)NC(CO)C(C)(O)CC,224.16451,[M+H-H2O]+,20.0,val,C/C=C/C=C(\C)C(=O)NC(CO)C(C)(O)CC +452922,C/C=C/C=C(\C)C(=O)NC(CO)C(C)(O)CC,224.16451,[M+H-H2O]+,60.0,val,C/C=C/C=C(\C)C(=O)NC(CO)C(C)(O)CC +452923,C/C=C/C=C(\C)C(=O)NC(CO)C(C)(O)CC,224.16451,[M+H-H2O]+,30.0,val,C/C=C/C=C(\C)C(=O)NC(CO)C(C)(O)CC +452924,C/C=C/C=C(\C)C(=O)NC(CO)C(C)(O)CC,242.17507,[M+H]+,20.0,val,C/C=C/C=C(\C)C(=O)NC(CO)C(C)(O)CC +452925,C/C=C/C=C(\C)C(=O)NC(CO)C(C)(O)CC,242.17507,[M+H]+,20.0,val,C/C=C/C=C(\C)C(=O)NC(CO)C(C)(O)CC +452926,C/C=C/C=C(\C)C(=O)NC(CO)C(C)(O)CC,242.17507,[M+H]+,60.0,val,C/C=C/C=C(\C)C(=O)NC(CO)C(C)(O)CC +452927,C/C=C/C=C(\C)C(=O)NC(CO)C(C)(O)CC,242.17507,[M+H]+,15.0,val,C/C=C/C=C(\C)C(=O)NC(CO)C(C)(O)CC +452928,C/C=C/C=C(\C)C(=O)NC(CO)C(C)(O)CC,242.17507,[M+H]+,20.0,val,C/C=C/C=C(\C)C(=O)NC(CO)C(C)(O)CC +452929,CCC(CC)C1CC(NS(=O)(=O)c2cn(C)nn2)CCO1,315.14964,[M-H]-,20.0,val,CCC(CC)C1CC(NS(=O)(=O)c2cn(C)nn2)CCO1 +452930,CCC(CC)C1CC(NS(=O)(=O)c2cn(C)nn2)CCO1,315.14964,[M-H]-,20.0,val,CCC(CC)C1CC(NS(=O)(=O)c2cn(C)nn2)CCO1 +452931,CCC(CC)C1CC(NS(=O)(=O)c2cn(C)nn2)CCO1,315.14964,[M-H]-,60.0,val,CCC(CC)C1CC(NS(=O)(=O)c2cn(C)nn2)CCO1 +452932,CCC(CC)C1CC(NS(=O)(=O)c2cn(C)nn2)CCO1,315.14964,[M-H]-,30.0,val,CCC(CC)C1CC(NS(=O)(=O)c2cn(C)nn2)CCO1 +452933,CCC(CC)C1CC(NS(=O)(=O)c2cn(C)nn2)CCO1,315.14964,[M-H]-,20.0,val,CCC(CC)C1CC(NS(=O)(=O)c2cn(C)nn2)CCO1 +452934,CCC(CC)C1CC(NS(=O)(=O)c2cn(C)nn2)CCO1,315.14964,[M-H]-,60.0,val,CCC(CC)C1CC(NS(=O)(=O)c2cn(C)nn2)CCO1 +452935,CCC(CC)C1CC(NS(=O)(=O)c2cn(C)nn2)CCO1,315.14964,[M-H]-,30.0,val,CCC(CC)C1CC(NS(=O)(=O)c2cn(C)nn2)CCO1 +452936,CCC(CC)C1CC(NS(=O)(=O)c2cn(C)nn2)CCO1,315.14964,[M-H]-,20.0,val,CCC(CC)C1CC(NS(=O)(=O)c2cn(C)nn2)CCO1 +452937,CCC(CC)C1CC(NS(=O)(=O)c2cn(C)nn2)CCO1,361.15511,[M+FA]-,20.0,val,CCC(CC)C1CC(NS(=O)(=O)c2cn(C)nn2)CCO1 +452938,CCC(CC)C1CC(NS(=O)(=O)c2cn(C)nn2)CCO1,361.15511,[M+FA]-,20.0,val,CCC(CC)C1CC(NS(=O)(=O)c2cn(C)nn2)CCO1 +452939,CCC(CC)C1CC(NS(=O)(=O)c2cn(C)nn2)CCO1,361.15511,[M+FA]-,60.0,val,CCC(CC)C1CC(NS(=O)(=O)c2cn(C)nn2)CCO1 +452940,CCC(CC)C1CC(NS(=O)(=O)c2cn(C)nn2)CCO1,361.15511,[M+FA]-,15.0,val,CCC(CC)C1CC(NS(=O)(=O)c2cn(C)nn2)CCO1 +452941,CCC(CC)C1CC(NS(=O)(=O)c2cn(C)nn2)CCO1,361.15511,[M+FA]-,20.0,val,CCC(CC)C1CC(NS(=O)(=O)c2cn(C)nn2)CCO1 +452942,CCC(CC)C1CC(NS(=O)(=O)c2cn(C)nn2)CCO1,317.16419,[M+H]+,20.0,val,CCC(CC)C1CC(NS(=O)(=O)c2cn(C)nn2)CCO1 +452943,CCC(CC)C1CC(NS(=O)(=O)c2cn(C)nn2)CCO1,317.16419,[M+H]+,20.0,val,CCC(CC)C1CC(NS(=O)(=O)c2cn(C)nn2)CCO1 +452944,CCC(CC)C1CC(NS(=O)(=O)c2cn(C)nn2)CCO1,317.16419,[M+H]+,60.0,val,CCC(CC)C1CC(NS(=O)(=O)c2cn(C)nn2)CCO1 +452945,CCC(CC)C1CC(NS(=O)(=O)c2cn(C)nn2)CCO1,317.16419,[M+H]+,30.0,val,CCC(CC)C1CC(NS(=O)(=O)c2cn(C)nn2)CCO1 +452946,CCC(CC)C1CC(NS(=O)(=O)c2cn(C)nn2)CCO1,317.16419,[M+H]+,20.0,val,CCC(CC)C1CC(NS(=O)(=O)c2cn(C)nn2)CCO1 +452947,CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1,317.16419,[M+H]+,20.0,val,CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1 +452948,CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1,317.16419,[M+H]+,20.0,val,CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1 +452949,CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1,317.16419,[M+H]+,60.0,val,CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1 +452950,CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1,317.16419,[M+H]+,30.0,val,CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1 +452951,CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1,317.16419,[M+H]+,20.0,val,CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1 +452952,CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1,317.16419,[M+H]+,60.0,val,CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1 +452953,CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1,317.16419,[M+H]+,30.0,val,CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1 +452954,CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1,317.16419,[M+H]+,20.0,val,CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1 +452955,CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1,317.16419,[M+H]+,20.0,val,CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1 +452956,CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1,317.16419,[M+H]+,20.0,val,CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1 +452957,CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1,317.16419,[M+H]+,60.0,val,CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1 +452958,CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1,317.16419,[M+H]+,30.0,val,CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1 +452959,CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1,317.16419,[M+H]+,20.0,val,CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1 +452960,CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1,317.16419,[M+H]+,60.0,val,CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1 +452961,CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1,317.16419,[M+H]+,30.0,val,CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1 +452962,CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1,317.16419,[M+H]+,20.0,val,CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1 +452963,CCCCNC(=O)NC(=O)CN1CCCC(O)(C(N)=O)C1,299.17248,[M-H]-,20.0,val,CCCCNC(=O)NC(=O)CN1CCCC(O)(C(N)=O)C1 +452964,CCCCNC(=O)NC(=O)CN1CCCC(O)(C(N)=O)C1,299.17248,[M-H]-,20.0,val,CCCCNC(=O)NC(=O)CN1CCCC(O)(C(N)=O)C1 +452965,CCCCNC(=O)NC(=O)CN1CCCC(O)(C(N)=O)C1,299.17248,[M-H]-,60.0,val,CCCCNC(=O)NC(=O)CN1CCCC(O)(C(N)=O)C1 +452966,CCCCNC(=O)NC(=O)CN1CCCC(O)(C(N)=O)C1,299.17248,[M-H]-,15.0,val,CCCCNC(=O)NC(=O)CN1CCCC(O)(C(N)=O)C1 +452967,CCCCNC(=O)NC(=O)CN1CCCC(O)(C(N)=O)C1,299.17248,[M-H]-,20.0,val,CCCCNC(=O)NC(=O)CN1CCCC(O)(C(N)=O)C1 +452968,CCCCNC(=O)NC(=O)CN1CCCC(O)(C(N)=O)C1,301.18703,[M+H]+,20.0,val,CCCCNC(=O)NC(=O)CN1CCCC(O)(C(N)=O)C1 +452969,CCCCNC(=O)NC(=O)CN1CCCC(O)(C(N)=O)C1,301.18703,[M+H]+,20.0,val,CCCCNC(=O)NC(=O)CN1CCCC(O)(C(N)=O)C1 +452970,CCCCNC(=O)NC(=O)CN1CCCC(O)(C(N)=O)C1,301.18703,[M+H]+,30.0,val,CCCCNC(=O)NC(=O)CN1CCCC(O)(C(N)=O)C1 +452971,CCCCNC(=O)NC(=O)CN1CCCC(O)(C(N)=O)C1,301.18703,[M+H]+,60.0,val,CCCCNC(=O)NC(=O)CN1CCCC(O)(C(N)=O)C1 +452972,CCCCNC(=O)NC(=O)CN1CCCC(O)(C(N)=O)C1,301.18703,[M+H]+,15.0,val,CCCCNC(=O)NC(=O)CN1CCCC(O)(C(N)=O)C1 +452973,CCCCNC(=O)NC(=O)CN1CCCC(O)(C(N)=O)C1,301.18703,[M+H]+,20.0,val,CCCCNC(=O)NC(=O)CN1CCCC(O)(C(N)=O)C1 +452974,CCCCNC(=O)NC(=O)CN1CCCC(O)(C(N)=O)C1,301.18703,[M+H]+,60.0,val,CCCCNC(=O)NC(=O)CN1CCCC(O)(C(N)=O)C1 +452975,CCCCNC(=O)NC(=O)CN1CCCC(O)(C(N)=O)C1,301.18703,[M+H]+,20.0,val,CCCCNC(=O)NC(=O)CN1CCCC(O)(C(N)=O)C1 +452976,CC1CCN(S(=O)(=O)N2CCCN(CCO)CC2)CC1,306.18459,[M+H]+,20.0,val,CC1CCN(S(=O)(=O)N2CCCN(CCO)CC2)CC1 +452977,CC1CCN(S(=O)(=O)N2CCCN(CCO)CC2)CC1,306.18459,[M+H]+,20.0,val,CC1CCN(S(=O)(=O)N2CCCN(CCO)CC2)CC1 +452978,CC1CCN(S(=O)(=O)N2CCCN(CCO)CC2)CC1,306.18459,[M+H]+,60.0,val,CC1CCN(S(=O)(=O)N2CCCN(CCO)CC2)CC1 +452979,CC1CCN(S(=O)(=O)N2CCCN(CCO)CC2)CC1,306.18459,[M+H]+,30.0,val,CC1CCN(S(=O)(=O)N2CCCN(CCO)CC2)CC1 +452980,CC1CCN(S(=O)(=O)N2CCCN(CCO)CC2)CC1,306.18459,[M+H]+,20.0,val,CC1CCN(S(=O)(=O)N2CCCN(CCO)CC2)CC1 +452981,CC1CCN(S(=O)(=O)N2CCCN(CCO)CC2)CC1,306.18459,[M+H]+,60.0,val,CC1CCN(S(=O)(=O)N2CCCN(CCO)CC2)CC1 +452982,CC1CCN(S(=O)(=O)N2CCCN(CCO)CC2)CC1,306.18459,[M+H]+,30.0,val,CC1CCN(S(=O)(=O)N2CCCN(CCO)CC2)CC1 +452983,CC1CCN(S(=O)(=O)N2CCCN(CCO)CC2)CC1,306.18459,[M+H]+,20.0,val,CC1CCN(S(=O)(=O)N2CCCN(CCO)CC2)CC1 +452984,N#Cc1c(C#N)nc2-c3cc(F)c(F)cc3C(=O)c2n1,268.02022,[M]-,20.0,val,N#Cc1nc2c(nc1C#N)-c1cc(F)c(F)cc1C2=O +452985,N#Cc1c(C#N)nc2-c3cc(F)c(F)cc3C(=O)c2n1,268.02022,[M]-,20.0,val,N#Cc1nc2c(nc1C#N)-c1cc(F)c(F)cc1C2=O +452986,N#Cc1c(C#N)nc2-c3cc(F)c(F)cc3C(=O)c2n1,268.02022,[M]-,60.0,val,N#Cc1nc2c(nc1C#N)-c1cc(F)c(F)cc1C2=O +452987,N#Cc1c(C#N)nc2-c3cc(F)c(F)cc3C(=O)c2n1,268.02022,[M]-,45.0,val,N#Cc1nc2c(nc1C#N)-c1cc(F)c(F)cc1C2=O +452988,N#Cc1c(C#N)nc2-c3cc(F)c(F)cc3C(=O)c2n1,268.01967,[M]-,20.0,val,N#Cc1nc2c(nc1C#N)-c1cc(F)c(F)cc1C2=O +452989,N#Cc1c(C#N)nc2-c3cc(F)c(F)cc3C(=O)c2n1,268.01967,[M]-,20.0,val,N#Cc1nc2c(nc1C#N)-c1cc(F)c(F)cc1C2=O +452990,N#Cc1c(C#N)nc2-c3cc(F)c(F)cc3C(=O)c2n1,268.01967,[M]-,60.0,val,N#Cc1nc2c(nc1C#N)-c1cc(F)c(F)cc1C2=O +452991,N#Cc1c(C#N)nc2-c3cc(F)c(F)cc3C(=O)c2n1,268.01967,[M]-,20.0,val,N#Cc1nc2c(nc1C#N)-c1cc(F)c(F)cc1C2=O +452992,N#Cc1c(C#N)nc2-c3cc(F)c(F)cc3C(=O)c2n1,268.01967,[M]-,60.0,val,N#Cc1nc2c(nc1C#N)-c1cc(F)c(F)cc1C2=O +452993,Cc1nc(C(F)(F)F)c(C(=O)Nc2c(Br)cc(OC(F)(F)F)cc2Br)s1,524.83482,[M-H]-,20.0,val,Cc1nc(C(F)(F)F)c(C(=O)Nc2c(Br)cc(OC(F)(F)F)cc2Br)s1 +452994,Cc1nc(C(F)(F)F)c(C(=O)Nc2c(Br)cc(OC(F)(F)F)cc2Br)s1,524.83482,[M-H]-,20.0,val,Cc1nc(C(F)(F)F)c(C(=O)Nc2c(Br)cc(OC(F)(F)F)cc2Br)s1 +452995,Cc1nc(C(F)(F)F)c(C(=O)Nc2c(Br)cc(OC(F)(F)F)cc2Br)s1,524.83482,[M-H]-,60.0,val,Cc1nc(C(F)(F)F)c(C(=O)Nc2c(Br)cc(OC(F)(F)F)cc2Br)s1 +452996,Cc1nc(C(F)(F)F)c(C(=O)Nc2c(Br)cc(OC(F)(F)F)cc2Br)s1,524.83482,[M-H]-,30.0,val,Cc1nc(C(F)(F)F)c(C(=O)Nc2c(Br)cc(OC(F)(F)F)cc2Br)s1 +452997,Cc1nc(C(F)(F)F)c(C(=O)Nc2c(Br)cc(OC(F)(F)F)cc2Br)s1,524.83482,[M-H]-,20.0,val,Cc1nc(C(F)(F)F)c(C(=O)Nc2c(Br)cc(OC(F)(F)F)cc2Br)s1 +452998,Cc1nc(C(F)(F)F)c(C(=O)Nc2c(Br)cc(OC(F)(F)F)cc2Br)s1,524.83482,[M-H]-,60.0,val,Cc1nc(C(F)(F)F)c(C(=O)Nc2c(Br)cc(OC(F)(F)F)cc2Br)s1 +452999,Cc1nc(C(F)(F)F)c(C(=O)Nc2c(Br)cc(OC(F)(F)F)cc2Br)s1,524.83482,[M-H]-,30.0,val,Cc1nc(C(F)(F)F)c(C(=O)Nc2c(Br)cc(OC(F)(F)F)cc2Br)s1 +453000,Cc1nc(C(F)(F)F)c(C(=O)Nc2c(Br)cc(OC(F)(F)F)cc2Br)s1,524.83482,[M-H]-,20.0,val,Cc1nc(C(F)(F)F)c(C(=O)Nc2c(Br)cc(OC(F)(F)F)cc2Br)s1 +453001,O=C(Nc1c(Cl)cc([N+](=O)[O-])cc1)c1c(O)ccc(Cl)c1,324.97884,[M-H]-,20.0,val,O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)ccc1O +453002,O=C(Nc1c(Cl)cc([N+](=O)[O-])cc1)c1c(O)ccc(Cl)c1,324.97884,[M-H]-,20.0,val,O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)ccc1O +453003,O=C(Nc1c(Cl)cc([N+](=O)[O-])cc1)c1c(O)ccc(Cl)c1,324.97884,[M-H]-,60.0,val,O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)ccc1O +453004,O=C(Nc1c(Cl)cc([N+](=O)[O-])cc1)c1c(O)ccc(Cl)c1,324.97884,[M-H]-,30.0,val,O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)ccc1O +453005,O=C(Nc1c(Cl)cc([N+](=O)[O-])cc1)c1c(O)ccc(Cl)c1,324.97884,[M-H]-,20.0,val,O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)ccc1O +453006,O=C(Nc1c(Cl)cc([N+](=O)[O-])cc1)c1c(O)ccc(Cl)c1,324.97884,[M-H]-,60.0,val,O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)ccc1O +453007,O=C(Nc1c(Cl)cc([N+](=O)[O-])cc1)c1c(O)ccc(Cl)c1,324.97884,[M-H]-,30.0,val,O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)ccc1O +453008,O=C(Nc1c(Cl)cc([N+](=O)[O-])cc1)c1c(O)ccc(Cl)c1,324.97884,[M-H]-,20.0,val,O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)ccc1O +453009,O=C(Nc1c(Cl)cc([N+](=O)[O-])cc1)c1c(O)ccc(Cl)c1,324.97884,[M-H]-,20.0,val,O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)ccc1O +453010,O=C(Nc1c(Cl)cc([N+](=O)[O-])cc1)c1c(O)ccc(Cl)c1,324.97884,[M-H]-,20.0,val,O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)ccc1O +453011,O=C(Nc1c(Cl)cc([N+](=O)[O-])cc1)c1c(O)ccc(Cl)c1,324.97884,[M-H]-,60.0,val,O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)ccc1O +453012,O=C(Nc1c(Cl)cc([N+](=O)[O-])cc1)c1c(O)ccc(Cl)c1,324.97884,[M-H]-,30.0,val,O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)ccc1O +453013,O=C(Nc1c(Cl)cc([N+](=O)[O-])cc1)c1c(O)ccc(Cl)c1,324.97884,[M-H]-,20.0,val,O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)ccc1O +453014,O=C(Nc1c(Cl)cc([N+](=O)[O-])cc1)c1c(O)ccc(Cl)c1,324.97884,[M-H]-,45.0,val,O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)ccc1O +453015,O=C(Nc1c(Cl)cc([N+](=O)[O-])cc1)c1c(O)ccc(Cl)c1,324.97884,[M-H]-,60.0,val,O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)ccc1O +453016,O=C(Nc1c(Cl)cc([N+](=O)[O-])cc1)c1c(O)ccc(Cl)c1,324.97884,[M-H]-,20.0,val,O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)ccc1O +453017,O=C(Nc1cc(Cl)ccc1C(F)(F)F)c1ccncc1,299.02045,[M-H]-,20.0,val,O=C(Nc1cc(Cl)ccc1C(F)(F)F)c1ccncc1 +453018,O=C(Nc1cc(Cl)ccc1C(F)(F)F)c1ccncc1,299.02045,[M-H]-,20.0,val,O=C(Nc1cc(Cl)ccc1C(F)(F)F)c1ccncc1 +453019,O=C(Nc1cc(Cl)ccc1C(F)(F)F)c1ccncc1,299.02045,[M-H]-,45.0,val,O=C(Nc1cc(Cl)ccc1C(F)(F)F)c1ccncc1 +453020,O=C(Nc1cc(Cl)ccc1C(F)(F)F)c1ccncc1,299.02045,[M-H]-,60.0,val,O=C(Nc1cc(Cl)ccc1C(F)(F)F)c1ccncc1 +453021,O=C(Nc1cc(Cl)ccc1C(F)(F)F)c1ccncc1,299.02045,[M-H]-,20.0,val,O=C(Nc1cc(Cl)ccc1C(F)(F)F)c1ccncc1 +453022,O=C(Nc1cc(Cl)ccc1C(F)(F)F)c1ccncc1,301.035,[M+H]+,20.0,val,O=C(Nc1cc(Cl)ccc1C(F)(F)F)c1ccncc1 +453023,O=C(Nc1cc(Cl)ccc1C(F)(F)F)c1ccncc1,301.035,[M+H]+,20.0,val,O=C(Nc1cc(Cl)ccc1C(F)(F)F)c1ccncc1 +453024,O=C(Nc1cc(Cl)ccc1C(F)(F)F)c1ccncc1,301.035,[M+H]+,45.0,val,O=C(Nc1cc(Cl)ccc1C(F)(F)F)c1ccncc1 +453025,O=C(Nc1cc(Cl)ccc1C(F)(F)F)c1ccncc1,301.035,[M+H]+,60.0,val,O=C(Nc1cc(Cl)ccc1C(F)(F)F)c1ccncc1 +453026,O=C(Nc1cc(Cl)ccc1C(F)(F)F)c1ccncc1,301.035,[M+H]+,20.0,val,O=C(Nc1cc(Cl)ccc1C(F)(F)F)c1ccncc1 +453027,Cc1nnc2sc(-c3c(C(F)(F)F)n(-c4ccccn4)nc3)nn12,352.05867,[M+H]+,20.0,val,Cc1nnc2sc(-c3cnn(-c4ccccn4)c3C(F)(F)F)nn12 +453028,Cc1nnc2sc(-c3c(C(F)(F)F)n(-c4ccccn4)nc3)nn12,352.05867,[M+H]+,20.0,val,Cc1nnc2sc(-c3cnn(-c4ccccn4)c3C(F)(F)F)nn12 +453029,Cc1nnc2sc(-c3c(C(F)(F)F)n(-c4ccccn4)nc3)nn12,352.05867,[M+H]+,60.0,val,Cc1nnc2sc(-c3cnn(-c4ccccn4)c3C(F)(F)F)nn12 +453030,Cc1nnc2sc(-c3c(C(F)(F)F)n(-c4ccccn4)nc3)nn12,352.05867,[M+H]+,20.0,val,Cc1nnc2sc(-c3cnn(-c4ccccn4)c3C(F)(F)F)nn12 +453031,Cc1nnc2sc(-c3c(C(F)(F)F)n(-c4ccccn4)nc3)nn12,352.05867,[M+H]+,45.0,val,Cc1nnc2sc(-c3cnn(-c4ccccn4)c3C(F)(F)F)nn12 +453032,Cc1nnc2sc(-c3c(C(F)(F)F)n(-c4ccccn4)nc3)nn12,352.05867,[M+H]+,60.0,val,Cc1nnc2sc(-c3cnn(-c4ccccn4)c3C(F)(F)F)nn12 +453033,Cc1nnc2sc(-c3c(C(F)(F)F)n(-c4ccccn4)nc3)nn12,352.05867,[M+H]+,20.0,val,Cc1nnc2sc(-c3cnn(-c4ccccn4)c3C(F)(F)F)nn12 +453034,Cc1nnc2sc(-c3c(C(F)(F)F)n(-c4ccccn4)nc3)nn12,352.05867,[M+H]+,45.0,val,Cc1nnc2sc(-c3cnn(-c4ccccn4)c3C(F)(F)F)nn12 +453035,O=C(O)c1ccc(-c2cc(Br)ccc2)cc1,274.97132,[M-H]-,20.0,val,O=C(O)c1ccc(-c2cccc(Br)c2)cc1 +453036,O=C(O)c1ccc(-c2cc(Br)ccc2)cc1,274.97132,[M-H]-,60.0,val,O=C(O)c1ccc(-c2cccc(Br)c2)cc1 +453037,O=C(O)c1ccc(-c2cc(Br)ccc2)cc1,274.97132,[M-H]-,30.0,val,O=C(O)c1ccc(-c2cccc(Br)c2)cc1 +453038,O=C(O)c1ccc(-c2cc(Br)ccc2)cc1,274.97132,[M-H]-,20.0,val,O=C(O)c1ccc(-c2cccc(Br)c2)cc1 +453039,O=C(O)c1ccc(-c2cc(Br)ccc2)cc1,274.97132,[M-H]-,20.0,val,O=C(O)c1ccc(-c2cccc(Br)c2)cc1 +453040,O=C(O)c1ccc(-c2cc(Br)ccc2)cc1,274.97132,[M-H]-,60.0,val,O=C(O)c1ccc(-c2cccc(Br)c2)cc1 +453041,O=C(O)c1ccc(-c2cc(Br)ccc2)cc1,274.97132,[M-H]-,30.0,val,O=C(O)c1ccc(-c2cccc(Br)c2)cc1 +453042,O=C(O)c1ccc(-c2cc(Br)ccc2)cc1,274.97132,[M-H]-,20.0,val,O=C(O)c1ccc(-c2cccc(Br)c2)cc1 +453043,O=C(O)c1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c(Cl)cc1,354.97971,[M-H]-,20.0,val,O=C(O)c1ccccc1NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1 +453044,O=C(O)c1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c(Cl)cc1,354.97971,[M-H]-,20.0,val,O=C(O)c1ccccc1NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1 +453045,O=C(O)c1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c(Cl)cc1,354.97971,[M-H]-,60.0,val,O=C(O)c1ccccc1NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1 +453046,O=C(O)c1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c(Cl)cc1,354.97971,[M-H]-,30.0,val,O=C(O)c1ccccc1NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1 +453047,O=C(O)c1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c(Cl)cc1,354.97971,[M-H]-,20.0,val,O=C(O)c1ccccc1NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1 +453048,O=C(O)c1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c(Cl)cc1,354.97971,[M-H]-,60.0,val,O=C(O)c1ccccc1NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1 +453049,O=C(O)c1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c(Cl)cc1,354.97971,[M-H]-,30.0,val,O=C(O)c1ccccc1NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1 +453050,O=C(O)c1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c(Cl)cc1,354.97971,[M-H]-,20.0,val,O=C(O)c1ccccc1NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1 +453051,O=C(O)c1c(Nc2cccc(C(F)(F)F)c2)nccc1,281.05434,[M-H]-,20.0,val,O=C(O)c1cccnc1Nc1cccc(C(F)(F)F)c1 +453052,O=C(O)c1c(Nc2cccc(C(F)(F)F)c2)nccc1,281.05434,[M-H]-,20.0,val,O=C(O)c1cccnc1Nc1cccc(C(F)(F)F)c1 +453053,O=C(O)c1c(Nc2cccc(C(F)(F)F)c2)nccc1,281.05434,[M-H]-,60.0,val,O=C(O)c1cccnc1Nc1cccc(C(F)(F)F)c1 +453054,O=C(O)c1c(Nc2cccc(C(F)(F)F)c2)nccc1,281.05434,[M-H]-,30.0,val,O=C(O)c1cccnc1Nc1cccc(C(F)(F)F)c1 +453055,O=C(O)c1c(Nc2cccc(C(F)(F)F)c2)nccc1,281.05434,[M-H]-,20.0,val,O=C(O)c1cccnc1Nc1cccc(C(F)(F)F)c1 +453056,O=C(O)c1c(Nc2cccc(C(F)(F)F)c2)nccc1,283.06889,[M+H]+,20.0,val,O=C(O)c1cccnc1Nc1cccc(C(F)(F)F)c1 +453057,O=C(O)c1c(Nc2cccc(C(F)(F)F)c2)nccc1,283.06889,[M+H]+,20.0,val,O=C(O)c1cccnc1Nc1cccc(C(F)(F)F)c1 +453058,O=C(O)c1c(Nc2cccc(C(F)(F)F)c2)nccc1,283.06889,[M+H]+,60.0,val,O=C(O)c1cccnc1Nc1cccc(C(F)(F)F)c1 +453059,O=C(O)c1c(Nc2cccc(C(F)(F)F)c2)nccc1,283.06889,[M+H]+,20.0,val,O=C(O)c1cccnc1Nc1cccc(C(F)(F)F)c1 +453060,O=C(O)c1c(Nc2cccc(C(F)(F)F)c2)nccc1,283.06889,[M+H]+,45.0,val,O=C(O)c1cccnc1Nc1cccc(C(F)(F)F)c1 +453061,O=C(O)c1c(Nc2cccc(C(F)(F)F)c2)nccc1,283.06889,[M+H]+,60.0,val,O=C(O)c1cccnc1Nc1cccc(C(F)(F)F)c1 +453062,O=C(O)c1c(Nc2cccc(C(F)(F)F)c2)nccc1,283.06889,[M+H]+,20.0,val,O=C(O)c1cccnc1Nc1cccc(C(F)(F)F)c1 +453063,O=C(O)c1c(Nc2cccc(C(F)(F)F)c2)nccc1,283.06889,[M+H]+,45.0,val,O=C(O)c1cccnc1Nc1cccc(C(F)(F)F)c1 +453064,O=C(O)c1c(Nc2cccc(C(F)(F)F)c2)nccc1,281.05434,[M-H]-,20.0,val,O=C(O)c1cccnc1Nc1cccc(C(F)(F)F)c1 +453065,O=C(O)c1c(Nc2cccc(C(F)(F)F)c2)nccc1,281.05434,[M-H]-,20.0,val,O=C(O)c1cccnc1Nc1cccc(C(F)(F)F)c1 +453066,O=C(O)c1c(Nc2cccc(C(F)(F)F)c2)nccc1,281.05434,[M-H]-,60.0,val,O=C(O)c1cccnc1Nc1cccc(C(F)(F)F)c1 +453067,O=C(O)c1c(Nc2cccc(C(F)(F)F)c2)nccc1,281.05434,[M-H]-,30.0,val,O=C(O)c1cccnc1Nc1cccc(C(F)(F)F)c1 +453068,O=C(O)c1c(Nc2cccc(C(F)(F)F)c2)nccc1,281.05434,[M-H]-,20.0,val,O=C(O)c1cccnc1Nc1cccc(C(F)(F)F)c1 +453069,O=C(O)c1c(Nc2cccc(C(F)(F)F)c2)nccc1,281.05434,[M-H]-,60.0,val,O=C(O)c1cccnc1Nc1cccc(C(F)(F)F)c1 +453070,O=C(O)c1c(Nc2cccc(C(F)(F)F)c2)nccc1,281.05434,[M-H]-,30.0,val,O=C(O)c1cccnc1Nc1cccc(C(F)(F)F)c1 +453071,O=C(O)c1c(Nc2cccc(C(F)(F)F)c2)nccc1,281.05434,[M-H]-,20.0,val,O=C(O)c1cccnc1Nc1cccc(C(F)(F)F)c1 +453072,O=C(O)c1c(Nc2cccc(C(F)(F)F)c2)nccc1,283.06889,[M+H]+,20.0,val,O=C(O)c1cccnc1Nc1cccc(C(F)(F)F)c1 +453073,O=C(O)c1c(Nc2cccc(C(F)(F)F)c2)nccc1,283.06889,[M+H]+,20.0,val,O=C(O)c1cccnc1Nc1cccc(C(F)(F)F)c1 +453074,O=C(O)c1c(Nc2cccc(C(F)(F)F)c2)nccc1,283.06889,[M+H]+,60.0,val,O=C(O)c1cccnc1Nc1cccc(C(F)(F)F)c1 +453075,O=C(O)c1c(Nc2cccc(C(F)(F)F)c2)nccc1,283.06889,[M+H]+,20.0,val,O=C(O)c1cccnc1Nc1cccc(C(F)(F)F)c1 +453076,O=C(O)c1c(Nc2cccc(C(F)(F)F)c2)nccc1,283.06889,[M+H]+,45.0,val,O=C(O)c1cccnc1Nc1cccc(C(F)(F)F)c1 +453077,O=C(O)c1c(Nc2cccc(C(F)(F)F)c2)nccc1,283.06889,[M+H]+,60.0,val,O=C(O)c1cccnc1Nc1cccc(C(F)(F)F)c1 +453078,O=C(O)c1c(Nc2cccc(C(F)(F)F)c2)nccc1,283.06889,[M+H]+,20.0,val,O=C(O)c1cccnc1Nc1cccc(C(F)(F)F)c1 +453079,O=C(O)c1c(Nc2cccc(C(F)(F)F)c2)nccc1,283.06889,[M+H]+,45.0,val,O=C(O)c1cccnc1Nc1cccc(C(F)(F)F)c1 +453080,CCOC(=O)c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2n1,343.04711,[M+H]+,20.0,val,CCOC(=O)c1nc2nc(-c3cccs3)cc(C(F)(F)F)n2n1 +453081,CCOC(=O)c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2n1,343.04711,[M+H]+,20.0,val,CCOC(=O)c1nc2nc(-c3cccs3)cc(C(F)(F)F)n2n1 +453082,CCOC(=O)c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2n1,343.04711,[M+H]+,60.0,val,CCOC(=O)c1nc2nc(-c3cccs3)cc(C(F)(F)F)n2n1 +453083,CCOC(=O)c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2n1,343.04711,[M+H]+,30.0,val,CCOC(=O)c1nc2nc(-c3cccs3)cc(C(F)(F)F)n2n1 +453084,CCOC(=O)c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2n1,343.04711,[M+H]+,20.0,val,CCOC(=O)c1nc2nc(-c3cccs3)cc(C(F)(F)F)n2n1 +453085,CCOC(=O)c1nc2nc(-c3cccs3)cc(C(F)(F)F)n2n1,343.04711,[M+H]+,20.0,val,CCOC(=O)c1nc2nc(-c3cccs3)cc(C(F)(F)F)n2n1 +453086,CCOC(=O)c1nc2nc(-c3cccs3)cc(C(F)(F)F)n2n1,343.04711,[M+H]+,20.0,val,CCOC(=O)c1nc2nc(-c3cccs3)cc(C(F)(F)F)n2n1 +453087,CCOC(=O)c1nc2nc(-c3cccs3)cc(C(F)(F)F)n2n1,343.04711,[M+H]+,60.0,val,CCOC(=O)c1nc2nc(-c3cccs3)cc(C(F)(F)F)n2n1 +453088,CCOC(=O)c1nc2nc(-c3cccs3)cc(C(F)(F)F)n2n1,343.04711,[M+H]+,30.0,val,CCOC(=O)c1nc2nc(-c3cccs3)cc(C(F)(F)F)n2n1 +453089,CCOC(=O)c1nc2nc(-c3cccs3)cc(C(F)(F)F)n2n1,343.04711,[M+H]+,20.0,val,CCOC(=O)c1nc2nc(-c3cccs3)cc(C(F)(F)F)n2n1 +453090,Cc1c(Oc2c3sccc3ncn2)cc([N+](=O)[O-])cc1,288.04374,[M+H]+,20.0,val,Cc1ccc([N+](=O)[O-])cc1Oc1ncnc2ccsc12 +453091,Cc1c(Oc2c3sccc3ncn2)cc([N+](=O)[O-])cc1,288.04374,[M+H]+,20.0,val,Cc1ccc([N+](=O)[O-])cc1Oc1ncnc2ccsc12 +453092,Cc1c(Oc2c3sccc3ncn2)cc([N+](=O)[O-])cc1,288.04374,[M+H]+,60.0,val,Cc1ccc([N+](=O)[O-])cc1Oc1ncnc2ccsc12 +453093,Cc1c(Oc2c3sccc3ncn2)cc([N+](=O)[O-])cc1,288.04374,[M+H]+,20.0,val,Cc1ccc([N+](=O)[O-])cc1Oc1ncnc2ccsc12 +453094,Cc1c(Oc2c3sccc3ncn2)cc([N+](=O)[O-])cc1,288.04374,[M+H]+,45.0,val,Cc1ccc([N+](=O)[O-])cc1Oc1ncnc2ccsc12 +453095,O=C(Nc1ccccc1)c1nc(-c2ncncc2)no1,266.06835,[M-H]-,20.0,val,O=C(Nc1ccccc1)c1nc(-c2ccncn2)no1 +453096,O=C(Nc1ccccc1)c1nc(-c2ncncc2)no1,266.06835,[M-H]-,60.0,val,O=C(Nc1ccccc1)c1nc(-c2ccncn2)no1 +453097,O=C(Nc1ccccc1)c1nc(-c2ncncc2)no1,266.06835,[M-H]-,15.0,val,O=C(Nc1ccccc1)c1nc(-c2ccncn2)no1 +453098,O=C(Nc1ccccc1)c1nc(-c2ncncc2)no1,266.06835,[M-H]-,20.0,val,O=C(Nc1ccccc1)c1nc(-c2ccncn2)no1 +453099,O=C1Nc2c3c1cccc3c(S(=O)(=O)Nc1ncn[nH]1)cc2,314.03533,[M-H]-,20.0,val,O=C1Nc2ccc(S(=O)(=O)Nc3ncn[nH]3)c3cccc1c23 +453100,O=C1Nc2c3c1cccc3c(S(=O)(=O)Nc1ncn[nH]1)cc2,314.03533,[M-H]-,20.0,val,O=C1Nc2ccc(S(=O)(=O)Nc3ncn[nH]3)c3cccc1c23 +453101,O=C1Nc2c3c1cccc3c(S(=O)(=O)Nc1ncn[nH]1)cc2,314.03533,[M-H]-,60.0,val,O=C1Nc2ccc(S(=O)(=O)Nc3ncn[nH]3)c3cccc1c23 +453102,O=C1Nc2c3c1cccc3c(S(=O)(=O)Nc1ncn[nH]1)cc2,314.03533,[M-H]-,30.0,val,O=C1Nc2ccc(S(=O)(=O)Nc3ncn[nH]3)c3cccc1c23 +453103,O=C1Nc2c3c1cccc3c(S(=O)(=O)Nc1ncn[nH]1)cc2,314.03533,[M-H]-,20.0,val,O=C1Nc2ccc(S(=O)(=O)Nc3ncn[nH]3)c3cccc1c23 +453104,O=C1Nc2c3c1cccc3c(S(=O)(=O)Nc1ncn[nH]1)cc2,314.03533,[M-H]-,60.0,val,O=C1Nc2ccc(S(=O)(=O)Nc3ncn[nH]3)c3cccc1c23 +453105,O=C1Nc2c3c1cccc3c(S(=O)(=O)Nc1ncn[nH]1)cc2,314.03533,[M-H]-,30.0,val,O=C1Nc2ccc(S(=O)(=O)Nc3ncn[nH]3)c3cccc1c23 +453106,O=C1Nc2c3c1cccc3c(S(=O)(=O)Nc1ncn[nH]1)cc2,314.03533,[M-H]-,20.0,val,O=C1Nc2ccc(S(=O)(=O)Nc3ncn[nH]3)c3cccc1c23 +453107,O=C1Nc2c3c1cccc3c(S(=O)(=O)Nc1ncn[nH]1)cc2,316.04989,[M+H]+,20.0,val,O=C1Nc2ccc(S(=O)(=O)Nc3ncn[nH]3)c3cccc1c23 +453108,O=C1Nc2c3c1cccc3c(S(=O)(=O)Nc1ncn[nH]1)cc2,316.04989,[M+H]+,20.0,val,O=C1Nc2ccc(S(=O)(=O)Nc3ncn[nH]3)c3cccc1c23 +453109,O=C1Nc2c3c1cccc3c(S(=O)(=O)Nc1ncn[nH]1)cc2,316.04989,[M+H]+,60.0,val,O=C1Nc2ccc(S(=O)(=O)Nc3ncn[nH]3)c3cccc1c23 +453110,O=C1Nc2c3c1cccc3c(S(=O)(=O)Nc1ncn[nH]1)cc2,316.04989,[M+H]+,15.0,val,O=C1Nc2ccc(S(=O)(=O)Nc3ncn[nH]3)c3cccc1c23 +453111,O=C1Nc2c3c1cccc3c(S(=O)(=O)Nc1ncn[nH]1)cc2,316.04989,[M+H]+,20.0,val,O=C1Nc2ccc(S(=O)(=O)Nc3ncn[nH]3)c3cccc1c23 +453112,O=C1Nc2ccc(S(=O)(=O)Nc3ncn[nH]3)c3cccc1c23,314.03533,[M-H]-,20.0,val,O=C1Nc2ccc(S(=O)(=O)Nc3ncn[nH]3)c3cccc1c23 +453113,O=C1Nc2ccc(S(=O)(=O)Nc3ncn[nH]3)c3cccc1c23,314.03533,[M-H]-,20.0,val,O=C1Nc2ccc(S(=O)(=O)Nc3ncn[nH]3)c3cccc1c23 +453114,O=C1Nc2ccc(S(=O)(=O)Nc3ncn[nH]3)c3cccc1c23,314.03533,[M-H]-,60.0,val,O=C1Nc2ccc(S(=O)(=O)Nc3ncn[nH]3)c3cccc1c23 +453115,O=C1Nc2ccc(S(=O)(=O)Nc3ncn[nH]3)c3cccc1c23,314.03533,[M-H]-,30.0,val,O=C1Nc2ccc(S(=O)(=O)Nc3ncn[nH]3)c3cccc1c23 +453116,O=C1Nc2ccc(S(=O)(=O)Nc3ncn[nH]3)c3cccc1c23,314.03533,[M-H]-,20.0,val,O=C1Nc2ccc(S(=O)(=O)Nc3ncn[nH]3)c3cccc1c23 +453117,O=C1Nc2ccc(S(=O)(=O)Nc3ncn[nH]3)c3cccc1c23,314.03533,[M-H]-,30.0,val,O=C1Nc2ccc(S(=O)(=O)Nc3ncn[nH]3)c3cccc1c23 +453118,O=C1Nc2ccc(S(=O)(=O)Nc3ncn[nH]3)c3cccc1c23,314.03533,[M-H]-,60.0,val,O=C1Nc2ccc(S(=O)(=O)Nc3ncn[nH]3)c3cccc1c23 +453119,O=C1Nc2ccc(S(=O)(=O)Nc3ncn[nH]3)c3cccc1c23,314.03533,[M-H]-,20.0,val,O=C1Nc2ccc(S(=O)(=O)Nc3ncn[nH]3)c3cccc1c23 +453120,O=C1Nc2ccc(S(=O)(=O)Nc3ncn[nH]3)c3cccc1c23,316.04989,[M+H]+,20.0,val,O=C1Nc2ccc(S(=O)(=O)Nc3ncn[nH]3)c3cccc1c23 +453121,O=C1Nc2ccc(S(=O)(=O)Nc3ncn[nH]3)c3cccc1c23,316.04989,[M+H]+,20.0,val,O=C1Nc2ccc(S(=O)(=O)Nc3ncn[nH]3)c3cccc1c23 +453122,O=C1Nc2ccc(S(=O)(=O)Nc3ncn[nH]3)c3cccc1c23,316.04989,[M+H]+,60.0,val,O=C1Nc2ccc(S(=O)(=O)Nc3ncn[nH]3)c3cccc1c23 +453123,O=C1Nc2ccc(S(=O)(=O)Nc3ncn[nH]3)c3cccc1c23,316.04989,[M+H]+,15.0,val,O=C1Nc2ccc(S(=O)(=O)Nc3ncn[nH]3)c3cccc1c23 +453124,O=C1Nc2ccc(S(=O)(=O)Nc3ncn[nH]3)c3cccc1c23,316.04989,[M+H]+,20.0,val,O=C1Nc2ccc(S(=O)(=O)Nc3ncn[nH]3)c3cccc1c23 +453125,O=c1[nH]nc(Sc2ncc([N+](=O)[O-])s2)n1-c1cc2c(cc1)OCCO2,377.99723,[M-H]-,20.0,val,O=c1[nH]nc(Sc2ncc([N+](=O)[O-])s2)n1-c1ccc2c(c1)OCCO2 +453126,O=c1[nH]nc(Sc2ncc([N+](=O)[O-])s2)n1-c1cc2c(cc1)OCCO2,377.99723,[M-H]-,20.0,val,O=c1[nH]nc(Sc2ncc([N+](=O)[O-])s2)n1-c1ccc2c(c1)OCCO2 +453127,O=c1[nH]nc(Sc2ncc([N+](=O)[O-])s2)n1-c1cc2c(cc1)OCCO2,377.99723,[M-H]-,60.0,val,O=c1[nH]nc(Sc2ncc([N+](=O)[O-])s2)n1-c1ccc2c(c1)OCCO2 +453128,O=c1[nH]nc(Sc2ncc([N+](=O)[O-])s2)n1-c1cc2c(cc1)OCCO2,377.99723,[M-H]-,15.0,val,O=c1[nH]nc(Sc2ncc([N+](=O)[O-])s2)n1-c1ccc2c(c1)OCCO2 +453129,O=c1[nH]nc(Sc2ncc([N+](=O)[O-])s2)n1-c1cc2c(cc1)OCCO2,377.99723,[M-H]-,20.0,val,O=c1[nH]nc(Sc2ncc([N+](=O)[O-])s2)n1-c1ccc2c(c1)OCCO2 +453130,Cc1c(C)c2c([nH]c(=O)n(-c3cc(Cl)c(Cl)cc3)c2=O)s1,338.97673,[M-H]-,20.0,val,Cc1sc2[nH]c(=O)n(-c3ccc(Cl)c(Cl)c3)c(=O)c2c1C +453131,Cc1c(C)c2c([nH]c(=O)n(-c3cc(Cl)c(Cl)cc3)c2=O)s1,338.97673,[M-H]-,20.0,val,Cc1sc2[nH]c(=O)n(-c3ccc(Cl)c(Cl)c3)c(=O)c2c1C +453132,Cc1c(C)c2c([nH]c(=O)n(-c3cc(Cl)c(Cl)cc3)c2=O)s1,338.97673,[M-H]-,60.0,val,Cc1sc2[nH]c(=O)n(-c3ccc(Cl)c(Cl)c3)c(=O)c2c1C +453133,Cc1c(C)c2c([nH]c(=O)n(-c3cc(Cl)c(Cl)cc3)c2=O)s1,338.97673,[M-H]-,20.0,val,Cc1sc2[nH]c(=O)n(-c3ccc(Cl)c(Cl)c3)c(=O)c2c1C +453134,Cc1c(C)c2c([nH]c(=O)n(-c3cc(Cl)c(Cl)cc3)c2=O)s1,338.97673,[M-H]-,45.0,val,Cc1sc2[nH]c(=O)n(-c3ccc(Cl)c(Cl)c3)c(=O)c2c1C +453135,Cc1c(C)c2c([nH]c(=O)n(-c3cc(Cl)c(Cl)cc3)c2=O)s1,338.97673,[M-H]-,60.0,val,Cc1sc2[nH]c(=O)n(-c3ccc(Cl)c(Cl)c3)c(=O)c2c1C +453136,Cc1c(C)c2c([nH]c(=O)n(-c3cc(Cl)c(Cl)cc3)c2=O)s1,338.97673,[M-H]-,20.0,val,Cc1sc2[nH]c(=O)n(-c3ccc(Cl)c(Cl)c3)c(=O)c2c1C +453137,Cc1c(C)c2c([nH]c(=O)n(-c3cc(Cl)c(Cl)cc3)c2=O)s1,338.97673,[M-H]-,45.0,val,Cc1sc2[nH]c(=O)n(-c3ccc(Cl)c(Cl)c3)c(=O)c2c1C +453138,Cc1sc2[nH]c(=O)n(-c3ccc(Cl)c(Cl)c3)c(=O)c2c1C,338.97673,[M-H]-,20.0,val,Cc1sc2[nH]c(=O)n(-c3ccc(Cl)c(Cl)c3)c(=O)c2c1C +453139,Cc1sc2[nH]c(=O)n(-c3ccc(Cl)c(Cl)c3)c(=O)c2c1C,338.97673,[M-H]-,20.0,val,Cc1sc2[nH]c(=O)n(-c3ccc(Cl)c(Cl)c3)c(=O)c2c1C +453140,Cc1sc2[nH]c(=O)n(-c3ccc(Cl)c(Cl)c3)c(=O)c2c1C,338.97673,[M-H]-,45.0,val,Cc1sc2[nH]c(=O)n(-c3ccc(Cl)c(Cl)c3)c(=O)c2c1C +453141,Cc1sc2[nH]c(=O)n(-c3ccc(Cl)c(Cl)c3)c(=O)c2c1C,338.97673,[M-H]-,60.0,val,Cc1sc2[nH]c(=O)n(-c3ccc(Cl)c(Cl)c3)c(=O)c2c1C +453142,Cc1sc2[nH]c(=O)n(-c3ccc(Cl)c(Cl)c3)c(=O)c2c1C,338.97673,[M-H]-,20.0,val,Cc1sc2[nH]c(=O)n(-c3ccc(Cl)c(Cl)c3)c(=O)c2c1C +453143,Cc1sc2[nH]c(=O)n(-c3ccc(Cl)c(Cl)c3)c(=O)c2c1C,338.97673,[M-H]-,45.0,val,Cc1sc2[nH]c(=O)n(-c3ccc(Cl)c(Cl)c3)c(=O)c2c1C +453144,Cc1sc2[nH]c(=O)n(-c3ccc(Cl)c(Cl)c3)c(=O)c2c1C,338.97673,[M-H]-,20.0,val,Cc1sc2[nH]c(=O)n(-c3ccc(Cl)c(Cl)c3)c(=O)c2c1C +453145,Cc1sc2[nH]c(=O)n(-c3ccc(Cl)c(Cl)c3)c(=O)c2c1C,338.97673,[M-H]-,60.0,val,Cc1sc2[nH]c(=O)n(-c3ccc(Cl)c(Cl)c3)c(=O)c2c1C +453146,Cc1nn(Cc2ccc(Cl)cc2Cl)c2sc(C(=O)O)cc12,338.97673,[M-H]-,20.0,val,Cc1nn(Cc2ccc(Cl)cc2Cl)c2sc(C(=O)O)cc12 +453147,Cc1nn(Cc2ccc(Cl)cc2Cl)c2sc(C(=O)O)cc12,338.97673,[M-H]-,20.0,val,Cc1nn(Cc2ccc(Cl)cc2Cl)c2sc(C(=O)O)cc12 +453148,Cc1nn(Cc2ccc(Cl)cc2Cl)c2sc(C(=O)O)cc12,338.97673,[M-H]-,60.0,val,Cc1nn(Cc2ccc(Cl)cc2Cl)c2sc(C(=O)O)cc12 +453149,Cc1nn(Cc2ccc(Cl)cc2Cl)c2sc(C(=O)O)cc12,338.97673,[M-H]-,15.0,val,Cc1nn(Cc2ccc(Cl)cc2Cl)c2sc(C(=O)O)cc12 +453150,Cc1nn(Cc2ccc(Cl)cc2Cl)c2sc(C(=O)O)cc12,338.97673,[M-H]-,20.0,val,Cc1nn(Cc2ccc(Cl)cc2Cl)c2sc(C(=O)O)cc12 +453151,Cc1nn(Cc2ccc(Cl)cc2Cl)c2sc(C(=O)O)cc12,338.97673,[M-H]-,15.0,val,Cc1nn(Cc2ccc(Cl)cc2Cl)c2sc(C(=O)O)cc12 +453152,Cc1nn(Cc2ccc(Cl)cc2Cl)c2sc(C(=O)O)cc12,338.97673,[M-H]-,20.0,val,Cc1nn(Cc2ccc(Cl)cc2Cl)c2sc(C(=O)O)cc12 +453153,Cc1nn(Cc2ccc(Cl)cc2Cl)c2sc(C(=O)O)cc12,338.97673,[M-H]-,60.0,val,Cc1nn(Cc2ccc(Cl)cc2Cl)c2sc(C(=O)O)cc12 +453154,Cc1nn(Cc2ccc(Cl)cc2Cl)c2sc(C(=O)O)cc12,340.99128,[M+H]+,20.0,val,Cc1nn(Cc2ccc(Cl)cc2Cl)c2sc(C(=O)O)cc12 +453155,Cc1nn(Cc2ccc(Cl)cc2Cl)c2sc(C(=O)O)cc12,340.99128,[M+H]+,20.0,val,Cc1nn(Cc2ccc(Cl)cc2Cl)c2sc(C(=O)O)cc12 +453156,Cc1nn(Cc2ccc(Cl)cc2Cl)c2sc(C(=O)O)cc12,340.99128,[M+H]+,60.0,val,Cc1nn(Cc2ccc(Cl)cc2Cl)c2sc(C(=O)O)cc12 +453157,Cc1nn(Cc2ccc(Cl)cc2Cl)c2sc(C(=O)O)cc12,340.99128,[M+H]+,30.0,val,Cc1nn(Cc2ccc(Cl)cc2Cl)c2sc(C(=O)O)cc12 +453158,Cc1nn(Cc2ccc(Cl)cc2Cl)c2sc(C(=O)O)cc12,340.99128,[M+H]+,20.0,val,Cc1nn(Cc2ccc(Cl)cc2Cl)c2sc(C(=O)O)cc12 +453159,O=C(Nc1nc2ccccc2s1)Nc1ccccc1Cl,302.01603,[M-H]-,20.0,val,O=C(Nc1nc2ccccc2s1)Nc1ccccc1Cl +453160,O=C(Nc1nc2ccccc2s1)Nc1ccccc1Cl,302.01603,[M-H]-,20.0,val,O=C(Nc1nc2ccccc2s1)Nc1ccccc1Cl +453161,O=C(Nc1nc2ccccc2s1)Nc1ccccc1Cl,302.01603,[M-H]-,60.0,val,O=C(Nc1nc2ccccc2s1)Nc1ccccc1Cl +453162,O=C(Nc1nc2ccccc2s1)Nc1ccccc1Cl,302.01603,[M-H]-,15.0,val,O=C(Nc1nc2ccccc2s1)Nc1ccccc1Cl +453163,O=C(Nc1nc2ccccc2s1)Nc1ccccc1Cl,302.01603,[M-H]-,20.0,val,O=C(Nc1nc2ccccc2s1)Nc1ccccc1Cl +453164,O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1,304.03059,[M+H]+,20.0,val,O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +453165,O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1,304.03059,[M+H]+,20.0,val,O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +453166,O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1,304.03059,[M+H]+,45.0,val,O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +453167,O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1,304.03059,[M+H]+,60.0,val,O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +453168,O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1,304.03059,[M+H]+,20.0,val,O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +453169,O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1,304.03059,[M+H]+,45.0,val,O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +453170,O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1,304.03059,[M+H]+,60.0,val,O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +453171,O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1,304.03059,[M+H]+,20.0,val,O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1 +453172,O=C(Nc1nc2ccccc2s1)Nc1ccccc1Cl,304.03059,[M+H]+,20.0,val,O=C(Nc1nc2ccccc2s1)Nc1ccccc1Cl +453173,O=C(Nc1nc2ccccc2s1)Nc1ccccc1Cl,304.03059,[M+H]+,20.0,val,O=C(Nc1nc2ccccc2s1)Nc1ccccc1Cl +453174,O=C(Nc1nc2ccccc2s1)Nc1ccccc1Cl,304.03059,[M+H]+,60.0,val,O=C(Nc1nc2ccccc2s1)Nc1ccccc1Cl +453175,O=C(Nc1nc2ccccc2s1)Nc1ccccc1Cl,304.03059,[M+H]+,30.0,val,O=C(Nc1nc2ccccc2s1)Nc1ccccc1Cl +453176,O=C(Nc1nc2ccccc2s1)Nc1ccccc1Cl,304.03059,[M+H]+,20.0,val,O=C(Nc1nc2ccccc2s1)Nc1ccccc1Cl +453177,Cc1nnc(NC(=O)c2nn(-c3ccc(Cl)cc3)ccc2=O)s1,346.0171,[M-H]-,20.0,val,Cc1nnc(NC(=O)c2nn(-c3ccc(Cl)cc3)ccc2=O)s1 +453178,Cc1nnc(NC(=O)c2nn(-c3ccc(Cl)cc3)ccc2=O)s1,346.0171,[M-H]-,20.0,val,Cc1nnc(NC(=O)c2nn(-c3ccc(Cl)cc3)ccc2=O)s1 +453179,Cc1nnc(NC(=O)c2nn(-c3ccc(Cl)cc3)ccc2=O)s1,346.0171,[M-H]-,60.0,val,Cc1nnc(NC(=O)c2nn(-c3ccc(Cl)cc3)ccc2=O)s1 +453180,Cc1nnc(NC(=O)c2nn(-c3ccc(Cl)cc3)ccc2=O)s1,346.0171,[M-H]-,20.0,val,Cc1nnc(NC(=O)c2nn(-c3ccc(Cl)cc3)ccc2=O)s1 +453181,Cc1nnc(NC(=O)c2nn(-c3ccc(Cl)cc3)ccc2=O)s1,348.03165,[M+H]+,20.0,val,Cc1nnc(NC(=O)c2nn(-c3ccc(Cl)cc3)ccc2=O)s1 +453182,Cc1nnc(NC(=O)c2nn(-c3ccc(Cl)cc3)ccc2=O)s1,348.03165,[M+H]+,20.0,val,Cc1nnc(NC(=O)c2nn(-c3ccc(Cl)cc3)ccc2=O)s1 +453183,Cc1nnc(NC(=O)c2nn(-c3ccc(Cl)cc3)ccc2=O)s1,348.03165,[M+H]+,60.0,val,Cc1nnc(NC(=O)c2nn(-c3ccc(Cl)cc3)ccc2=O)s1 +453184,Cc1nnc(NC(=O)c2nn(-c3ccc(Cl)cc3)ccc2=O)s1,348.03165,[M+H]+,20.0,val,Cc1nnc(NC(=O)c2nn(-c3ccc(Cl)cc3)ccc2=O)s1 +453185,Cc1nnc(NC(=O)c2nn(-c3ccc(Cl)cc3)ccc2=O)s1,348.03165,[M+H]+,45.0,val,Cc1nnc(NC(=O)c2nn(-c3ccc(Cl)cc3)ccc2=O)s1 +453186,FC(F)(F)c1cccc(-n2cccc2/C=N/n2cnnc2)c1,306.09611,[M+H]+,20.0,val,FC(F)(F)c1cccc(-n2cccc2/C=N/n2cnnc2)c1 +453187,FC(F)(F)c1cccc(-n2cccc2/C=N/n2cnnc2)c1,306.09611,[M+H]+,20.0,val,FC(F)(F)c1cccc(-n2cccc2/C=N/n2cnnc2)c1 +453188,FC(F)(F)c1cccc(-n2cccc2/C=N/n2cnnc2)c1,306.09611,[M+H]+,60.0,val,FC(F)(F)c1cccc(-n2cccc2/C=N/n2cnnc2)c1 +453189,FC(F)(F)c1cccc(-n2cccc2/C=N/n2cnnc2)c1,306.09611,[M+H]+,15.0,val,FC(F)(F)c1cccc(-n2cccc2/C=N/n2cnnc2)c1 +453190,FC(F)(F)c1cccc(-n2cccc2/C=N/n2cnnc2)c1,306.09611,[M+H]+,20.0,val,FC(F)(F)c1cccc(-n2cccc2/C=N/n2cnnc2)c1 +453191,FC(F)(F)c1cccc(-n2cccc2/C=N/n2cnnc2)c1,306.09611,[M+H]+,20.0,val,FC(F)(F)c1cccc(-n2cccc2/C=N/n2cnnc2)c1 +453192,FC(F)(F)c1cccc(-n2cccc2/C=N/n2cnnc2)c1,306.09611,[M+H]+,15.0,val,FC(F)(F)c1cccc(-n2cccc2/C=N/n2cnnc2)c1 +453193,FC(F)(F)c1cccc(-n2cccc2/C=N/n2cnnc2)c1,306.09611,[M+H]+,60.0,val,FC(F)(F)c1cccc(-n2cccc2/C=N/n2cnnc2)c1 +453194,O=c1onc(Cc2ccc(F)cc2)n1Cc1nc(CC(F)(F)F)no1,357.06163,[M-H]-,20.0,val,O=c1onc(Cc2ccc(F)cc2)n1Cc1nc(CC(F)(F)F)no1 +453195,O=c1onc(Cc2ccc(F)cc2)n1Cc1nc(CC(F)(F)F)no1,357.06163,[M-H]-,20.0,val,O=c1onc(Cc2ccc(F)cc2)n1Cc1nc(CC(F)(F)F)no1 +453196,O=c1onc(Cc2ccc(F)cc2)n1Cc1nc(CC(F)(F)F)no1,357.06163,[M-H]-,60.0,val,O=c1onc(Cc2ccc(F)cc2)n1Cc1nc(CC(F)(F)F)no1 +453197,O=c1onc(Cc2ccc(F)cc2)n1Cc1nc(CC(F)(F)F)no1,357.06163,[M-H]-,15.0,val,O=c1onc(Cc2ccc(F)cc2)n1Cc1nc(CC(F)(F)F)no1 +453198,O=c1onc(Cc2ccc(F)cc2)n1Cc1nc(CC(F)(F)F)no1,357.06163,[M-H]-,20.0,val,O=c1onc(Cc2ccc(F)cc2)n1Cc1nc(CC(F)(F)F)no1 +453199,O=c1onc(Cc2ccc(F)cc2)n1Cc1nc(CC(F)(F)F)no1,393.0383,[M+Cl]-,20.0,val,O=c1onc(Cc2ccc(F)cc2)n1Cc1nc(CC(F)(F)F)no1 +453200,O=c1onc(Cc2ccc(F)cc2)n1Cc1nc(CC(F)(F)F)no1,393.0383,[M+Cl]-,20.0,val,O=c1onc(Cc2ccc(F)cc2)n1Cc1nc(CC(F)(F)F)no1 +453201,O=c1onc(Cc2ccc(F)cc2)n1Cc1nc(CC(F)(F)F)no1,393.0383,[M+Cl]-,60.0,val,O=c1onc(Cc2ccc(F)cc2)n1Cc1nc(CC(F)(F)F)no1 +453202,O=c1onc(Cc2ccc(F)cc2)n1Cc1nc(CC(F)(F)F)no1,393.0383,[M+Cl]-,15.0,val,O=c1onc(Cc2ccc(F)cc2)n1Cc1nc(CC(F)(F)F)no1 +453203,O=c1onc(Cc2ccc(F)cc2)n1Cc1nc(CC(F)(F)F)no1,393.0383,[M+Cl]-,20.0,val,O=c1onc(Cc2ccc(F)cc2)n1Cc1nc(CC(F)(F)F)no1 +453204,Cc1cnc(NC(=O)c2c[nH]c3c(cccc3F)c2=O)s1,302.0405,[M-H]-,20.0,val,Cc1cnc(NC(=O)c2c[nH]c3c(F)cccc3c2=O)s1 +453205,Cc1cnc(NC(=O)c2c[nH]c3c(cccc3F)c2=O)s1,302.0405,[M-H]-,20.0,val,Cc1cnc(NC(=O)c2c[nH]c3c(F)cccc3c2=O)s1 +453206,Cc1cnc(NC(=O)c2c[nH]c3c(cccc3F)c2=O)s1,302.0405,[M-H]-,60.0,val,Cc1cnc(NC(=O)c2c[nH]c3c(F)cccc3c2=O)s1 +453207,Cc1cnc(NC(=O)c2c[nH]c3c(cccc3F)c2=O)s1,302.0405,[M-H]-,30.0,val,Cc1cnc(NC(=O)c2c[nH]c3c(F)cccc3c2=O)s1 +453208,Cc1cnc(NC(=O)c2c[nH]c3c(cccc3F)c2=O)s1,302.0405,[M-H]-,20.0,val,Cc1cnc(NC(=O)c2c[nH]c3c(F)cccc3c2=O)s1 +453209,Cc1cnc(NC(=O)c2c[nH]c3c(cccc3F)c2=O)s1,302.0405,[M-H]-,60.0,val,Cc1cnc(NC(=O)c2c[nH]c3c(F)cccc3c2=O)s1 +453210,Cc1cnc(NC(=O)c2c[nH]c3c(cccc3F)c2=O)s1,302.0405,[M-H]-,30.0,val,Cc1cnc(NC(=O)c2c[nH]c3c(F)cccc3c2=O)s1 +453211,Cc1cnc(NC(=O)c2c[nH]c3c(cccc3F)c2=O)s1,302.0405,[M-H]-,20.0,val,Cc1cnc(NC(=O)c2c[nH]c3c(F)cccc3c2=O)s1 +453212,Cc1cnc(NC(=O)c2c[nH]c3c(cccc3F)c2=O)s1,286.04449,[M+H-H2O]+,30.0,val,Cc1cnc(NC(=O)c2c[nH]c3c(F)cccc3c2=O)s1 +453213,Cc1cnc(NC(=O)c2c[nH]c3c(cccc3F)c2=O)s1,286.04449,[M+H-H2O]+,30.0,val,Cc1cnc(NC(=O)c2c[nH]c3c(F)cccc3c2=O)s1 +453214,Cc1cnc(NC(=O)c2c[nH]c3c(cccc3F)c2=O)s1,286.04449,[M+H-H2O]+,60.0,val,Cc1cnc(NC(=O)c2c[nH]c3c(F)cccc3c2=O)s1 +453215,Cc1cnc(NC(=O)c2c[nH]c3c(cccc3F)c2=O)s1,286.04449,[M+H-H2O]+,20.0,val,Cc1cnc(NC(=O)c2c[nH]c3c(F)cccc3c2=O)s1 +453216,Cc1cnc(NC(=O)c2c[nH]c3c(cccc3F)c2=O)s1,286.04449,[M+H-H2O]+,30.0,val,Cc1cnc(NC(=O)c2c[nH]c3c(F)cccc3c2=O)s1 +453217,Cc1cnc(NC(=O)c2c[nH]c3c(cccc3F)c2=O)s1,304.05505,[M+H]+,20.0,val,Cc1cnc(NC(=O)c2c[nH]c3c(F)cccc3c2=O)s1 +453218,Cc1cnc(NC(=O)c2c[nH]c3c(cccc3F)c2=O)s1,304.05505,[M+H]+,20.0,val,Cc1cnc(NC(=O)c2c[nH]c3c(F)cccc3c2=O)s1 +453219,Cc1cnc(NC(=O)c2c[nH]c3c(cccc3F)c2=O)s1,304.05505,[M+H]+,60.0,val,Cc1cnc(NC(=O)c2c[nH]c3c(F)cccc3c2=O)s1 +453220,Cc1cnc(NC(=O)c2c[nH]c3c(cccc3F)c2=O)s1,304.05505,[M+H]+,30.0,val,Cc1cnc(NC(=O)c2c[nH]c3c(F)cccc3c2=O)s1 +453221,Cc1cnc(NC(=O)c2c[nH]c3c(cccc3F)c2=O)s1,304.05505,[M+H]+,20.0,val,Cc1cnc(NC(=O)c2c[nH]c3c(F)cccc3c2=O)s1 +453222,O=C(Nc1nnc(Cc2cccs2)o1)c1ccc(F)cc1,302.0405,[M-H]-,20.0,val,O=C(Nc1nnc(Cc2cccs2)o1)c1ccc(F)cc1 +453223,O=C(Nc1nnc(Cc2cccs2)o1)c1ccc(F)cc1,302.0405,[M-H]-,20.0,val,O=C(Nc1nnc(Cc2cccs2)o1)c1ccc(F)cc1 +453224,O=C(Nc1nnc(Cc2cccs2)o1)c1ccc(F)cc1,302.0405,[M-H]-,60.0,val,O=C(Nc1nnc(Cc2cccs2)o1)c1ccc(F)cc1 +453225,O=C(Nc1nnc(Cc2cccs2)o1)c1ccc(F)cc1,302.0405,[M-H]-,30.0,val,O=C(Nc1nnc(Cc2cccs2)o1)c1ccc(F)cc1 +453226,O=C(Nc1nnc(Cc2cccs2)o1)c1ccc(F)cc1,302.0405,[M-H]-,20.0,val,O=C(Nc1nnc(Cc2cccs2)o1)c1ccc(F)cc1 +453227,O=C(Nc1nnc(Cc2cccs2)o1)c1ccc(F)cc1,302.0405,[M-H]-,30.0,val,O=C(Nc1nnc(Cc2cccs2)o1)c1ccc(F)cc1 +453228,O=C(Nc1nnc(Cc2cccs2)o1)c1ccc(F)cc1,302.0405,[M-H]-,20.0,val,O=C(Nc1nnc(Cc2cccs2)o1)c1ccc(F)cc1 +453229,O=C(Nc1nnc(Cc2cccs2)o1)c1ccc(F)cc1,302.0405,[M-H]-,60.0,val,O=C(Nc1nnc(Cc2cccs2)o1)c1ccc(F)cc1 +453230,Cc1cnc(NC(=O)c2c[nH]c3c(F)cccc3c2=O)s1,302.0405,[M-H]-,20.0,val,Cc1cnc(NC(=O)c2c[nH]c3c(F)cccc3c2=O)s1 +453231,Cc1cnc(NC(=O)c2c[nH]c3c(F)cccc3c2=O)s1,302.0405,[M-H]-,20.0,val,Cc1cnc(NC(=O)c2c[nH]c3c(F)cccc3c2=O)s1 +453232,Cc1cnc(NC(=O)c2c[nH]c3c(F)cccc3c2=O)s1,302.0405,[M-H]-,45.0,val,Cc1cnc(NC(=O)c2c[nH]c3c(F)cccc3c2=O)s1 +453233,Cc1cnc(NC(=O)c2c[nH]c3c(F)cccc3c2=O)s1,302.0405,[M-H]-,60.0,val,Cc1cnc(NC(=O)c2c[nH]c3c(F)cccc3c2=O)s1 +453234,Cc1cnc(NC(=O)c2c[nH]c3c(F)cccc3c2=O)s1,302.0405,[M-H]-,20.0,val,Cc1cnc(NC(=O)c2c[nH]c3c(F)cccc3c2=O)s1 +453235,Cc1cnc(NC(=O)c2c[nH]c3c(F)cccc3c2=O)s1,302.0405,[M-H]-,45.0,val,Cc1cnc(NC(=O)c2c[nH]c3c(F)cccc3c2=O)s1 +453236,Cc1cnc(NC(=O)c2c[nH]c3c(F)cccc3c2=O)s1,302.0405,[M-H]-,20.0,val,Cc1cnc(NC(=O)c2c[nH]c3c(F)cccc3c2=O)s1 +453237,Cc1cnc(NC(=O)c2c[nH]c3c(F)cccc3c2=O)s1,302.0405,[M-H]-,60.0,val,Cc1cnc(NC(=O)c2c[nH]c3c(F)cccc3c2=O)s1 +453238,O=C(Nc1nnc(Cc2cccs2)o1)c1ccc(F)cc1,304.05505,[M+H]+,20.0,val,O=C(Nc1nnc(Cc2cccs2)o1)c1ccc(F)cc1 +453239,O=C(Nc1nnc(Cc2cccs2)o1)c1ccc(F)cc1,304.05505,[M+H]+,20.0,val,O=C(Nc1nnc(Cc2cccs2)o1)c1ccc(F)cc1 +453240,O=C(Nc1nnc(Cc2cccs2)o1)c1ccc(F)cc1,304.05505,[M+H]+,60.0,val,O=C(Nc1nnc(Cc2cccs2)o1)c1ccc(F)cc1 +453241,O=C(Nc1nnc(Cc2cccs2)o1)c1ccc(F)cc1,304.05505,[M+H]+,30.0,val,O=C(Nc1nnc(Cc2cccs2)o1)c1ccc(F)cc1 +453242,O=C(Nc1nnc(Cc2cccs2)o1)c1ccc(F)cc1,304.05505,[M+H]+,20.0,val,O=C(Nc1nnc(Cc2cccs2)o1)c1ccc(F)cc1 +453243,Cc1cnc(NC(=O)c2c[nH]c3c(F)cccc3c2=O)s1,304.05505,[M+H]+,20.0,val,Cc1cnc(NC(=O)c2c[nH]c3c(F)cccc3c2=O)s1 +453244,Cc1cnc(NC(=O)c2c[nH]c3c(F)cccc3c2=O)s1,304.05505,[M+H]+,20.0,val,Cc1cnc(NC(=O)c2c[nH]c3c(F)cccc3c2=O)s1 +453245,Cc1cnc(NC(=O)c2c[nH]c3c(F)cccc3c2=O)s1,304.05505,[M+H]+,60.0,val,Cc1cnc(NC(=O)c2c[nH]c3c(F)cccc3c2=O)s1 +453246,Cc1cnc(NC(=O)c2c[nH]c3c(F)cccc3c2=O)s1,304.05505,[M+H]+,30.0,val,Cc1cnc(NC(=O)c2c[nH]c3c(F)cccc3c2=O)s1 +453247,Cc1cnc(NC(=O)c2c[nH]c3c(F)cccc3c2=O)s1,304.05505,[M+H]+,20.0,val,Cc1cnc(NC(=O)c2c[nH]c3c(F)cccc3c2=O)s1 +453248,Cc1c2c(=O)c3c(O)cc(O)cc3oc2cc(O)c1O,273.04046,[M-H]-,20.0,val,Cc1c(O)c(O)cc2oc3cc(O)cc(O)c3c(=O)c12 +453249,Cc1c2c(=O)c3c(O)cc(O)cc3oc2cc(O)c1O,273.04046,[M-H]-,20.0,val,Cc1c(O)c(O)cc2oc3cc(O)cc(O)c3c(=O)c12 +453250,Cc1c2c(=O)c3c(O)cc(O)cc3oc2cc(O)c1O,273.04046,[M-H]-,60.0,val,Cc1c(O)c(O)cc2oc3cc(O)cc(O)c3c(=O)c12 +453251,Cc1c2c(=O)c3c(O)cc(O)cc3oc2cc(O)c1O,273.04046,[M-H]-,20.0,val,Cc1c(O)c(O)cc2oc3cc(O)cc(O)c3c(=O)c12 +453252,Cc1c2c(=O)c3c(O)cc(O)cc3oc2cc(O)c1O,273.04046,[M-H]-,60.0,val,Cc1c(O)c(O)cc2oc3cc(O)cc(O)c3c(=O)c12 +453253,Cc1c2c(=O)c3c(O)cc(O)cc3oc2cc(O)c1O,273.04046,[M-H]-,20.0,val,Cc1c(O)c(O)cc2oc3cc(O)cc(O)c3c(=O)c12 +453254,COc1c2oc3c(ccc(O)c3)c(=O)c2c(O)cc1O,273.04046,[M-H]-,20.0,val,COc1c(O)cc(O)c2c(=O)c3ccc(O)cc3oc12 +453255,COc1c2oc3c(ccc(O)c3)c(=O)c2c(O)cc1O,273.04046,[M-H]-,20.0,val,COc1c(O)cc(O)c2c(=O)c3ccc(O)cc3oc12 +453256,COc1c2oc3c(ccc(O)c3)c(=O)c2c(O)cc1O,273.04046,[M-H]-,60.0,val,COc1c(O)cc(O)c2c(=O)c3ccc(O)cc3oc12 +453257,COc1c2oc3c(ccc(O)c3)c(=O)c2c(O)cc1O,273.04046,[M-H]-,30.0,val,COc1c(O)cc(O)c2c(=O)c3ccc(O)cc3oc12 +453258,COc1c2oc3c(ccc(O)c3)c(=O)c2c(O)cc1O,273.04046,[M-H]-,20.0,val,COc1c(O)cc(O)c2c(=O)c3ccc(O)cc3oc12 +453259,Cc1c2c(=O)c3c(O)cc(O)cc3oc2cc(O)c1O,275.05501,[M+H]+,20.0,val,Cc1c(O)c(O)cc2oc3cc(O)cc(O)c3c(=O)c12 +453260,Cc1c2c(=O)c3c(O)cc(O)cc3oc2cc(O)c1O,275.05501,[M+H]+,20.0,val,Cc1c(O)c(O)cc2oc3cc(O)cc(O)c3c(=O)c12 +453261,Cc1c2c(=O)c3c(O)cc(O)cc3oc2cc(O)c1O,275.05501,[M+H]+,60.0,val,Cc1c(O)c(O)cc2oc3cc(O)cc(O)c3c(=O)c12 +453262,Cc1c2c(=O)c3c(O)cc(O)cc3oc2cc(O)c1O,275.05501,[M+H]+,20.0,val,Cc1c(O)c(O)cc2oc3cc(O)cc(O)c3c(=O)c12 +453263,Cc1c2c(=O)c3c(O)cc(O)cc3oc2cc(O)c1O,275.05501,[M+H]+,45.0,val,Cc1c(O)c(O)cc2oc3cc(O)cc(O)c3c(=O)c12 +453264,Cc1c2c(=O)c3c(O)cc(O)cc3oc2cc(O)c1O,275.05501,[M+H]+,60.0,val,Cc1c(O)c(O)cc2oc3cc(O)cc(O)c3c(=O)c12 +453265,Cc1c2c(=O)c3c(O)cc(O)cc3oc2cc(O)c1O,275.05501,[M+H]+,20.0,val,Cc1c(O)c(O)cc2oc3cc(O)cc(O)c3c(=O)c12 +453266,Cc1c2c(=O)c3c(O)cc(O)cc3oc2cc(O)c1O,275.05501,[M+H]+,45.0,val,Cc1c(O)c(O)cc2oc3cc(O)cc(O)c3c(=O)c12 +453267,COc1cc(O)c2c(=O)c3c(O)ccc(O)c3oc2c1,273.04046,[M-H]-,20.0,val,COc1cc(O)c2c(=O)c3c(O)ccc(O)c3oc2c1 +453268,COc1cc(O)c2c(=O)c3c(O)ccc(O)c3oc2c1,273.04046,[M-H]-,20.0,val,COc1cc(O)c2c(=O)c3c(O)ccc(O)c3oc2c1 +453269,COc1cc(O)c2c(=O)c3c(O)ccc(O)c3oc2c1,273.04046,[M-H]-,45.0,val,COc1cc(O)c2c(=O)c3c(O)ccc(O)c3oc2c1 +453270,COc1cc(O)c2c(=O)c3c(O)ccc(O)c3oc2c1,273.04046,[M-H]-,60.0,val,COc1cc(O)c2c(=O)c3c(O)ccc(O)c3oc2c1 +453271,COc1cc(O)c2c(=O)c3c(O)ccc(O)c3oc2c1,273.04046,[M-H]-,20.0,val,COc1cc(O)c2c(=O)c3c(O)ccc(O)c3oc2c1 +453272,COc1cc(O)c2c(=O)c3c(O)ccc(O)c3oc2c1,273.04046,[M-H]-,20.0,val,COc1cc(O)c2c(=O)c3c(O)ccc(O)c3oc2c1 +453273,COc1cc(O)c2c(=O)c3c(O)ccc(O)c3oc2c1,273.04046,[M-H]-,45.0,val,COc1cc(O)c2c(=O)c3c(O)ccc(O)c3oc2c1 +453274,COc1cc(O)c2c(=O)c3c(O)ccc(O)c3oc2c1,273.04046,[M-H]-,60.0,val,COc1cc(O)c2c(=O)c3c(O)ccc(O)c3oc2c1 +453275,O=C1NC(c2cccc(Br)c2)Nc2ccccc21,303.01275,[M+H]+,20.0,val,O=C1NC(c2cccc(Br)c2)Nc2ccccc21 +453276,O=C1NC(c2cccc(Br)c2)Nc2ccccc21,303.01275,[M+H]+,20.0,val,O=C1NC(c2cccc(Br)c2)Nc2ccccc21 +453277,O=C1NC(c2cccc(Br)c2)Nc2ccccc21,303.01275,[M+H]+,45.0,val,O=C1NC(c2cccc(Br)c2)Nc2ccccc21 +453278,O=C1NC(c2cccc(Br)c2)Nc2ccccc21,303.01275,[M+H]+,60.0,val,O=C1NC(c2cccc(Br)c2)Nc2ccccc21 +453279,O=C1NC(c2cccc(Br)c2)Nc2ccccc21,303.01275,[M+H]+,20.0,val,O=C1NC(c2cccc(Br)c2)Nc2ccccc21 +453280,O=C(NC1=NCCS1)c1cccc2c(Br)cccc12,334.98482,[M+H]+,20.0,val,O=C(NC1=NCCS1)c1cccc2c(Br)cccc12 +453281,O=C(NC1=NCCS1)c1cccc2c(Br)cccc12,334.98482,[M+H]+,20.0,val,O=C(NC1=NCCS1)c1cccc2c(Br)cccc12 +453282,O=C(NC1=NCCS1)c1cccc2c(Br)cccc12,334.98482,[M+H]+,60.0,val,O=C(NC1=NCCS1)c1cccc2c(Br)cccc12 +453283,O=C(NC1=NCCS1)c1cccc2c(Br)cccc12,334.98482,[M+H]+,30.0,val,O=C(NC1=NCCS1)c1cccc2c(Br)cccc12 +453284,O=C(NC1=NCCS1)c1cccc2c(Br)cccc12,334.98482,[M+H]+,20.0,val,O=C(NC1=NCCS1)c1cccc2c(Br)cccc12 +453285,Cc1sc2ncn(C)c(=O)c2c1-c1ccc(Br)cc1,334.98482,[M+H]+,20.0,val,Cc1sc2ncn(C)c(=O)c2c1-c1ccc(Br)cc1 +453286,Cc1sc2ncn(C)c(=O)c2c1-c1ccc(Br)cc1,334.98482,[M+H]+,20.0,val,Cc1sc2ncn(C)c(=O)c2c1-c1ccc(Br)cc1 +453287,Cc1sc2ncn(C)c(=O)c2c1-c1ccc(Br)cc1,334.98482,[M+H]+,45.0,val,Cc1sc2ncn(C)c(=O)c2c1-c1ccc(Br)cc1 +453288,Cc1sc2ncn(C)c(=O)c2c1-c1ccc(Br)cc1,334.98482,[M+H]+,60.0,val,Cc1sc2ncn(C)c(=O)c2c1-c1ccc(Br)cc1 +453289,Cc1sc2ncn(C)c(=O)c2c1-c1ccc(Br)cc1,334.98482,[M+H]+,20.0,val,Cc1sc2ncn(C)c(=O)c2c1-c1ccc(Br)cc1 +453290,S=c1[nH]c2cc(Br)ccc2n1Cc1ccccc1,316.97536,[M-H]-,20.0,val,S=c1[nH]c2cc(Br)ccc2n1Cc1ccccc1 +453291,S=c1[nH]c2cc(Br)ccc2n1Cc1ccccc1,316.97536,[M-H]-,20.0,val,S=c1[nH]c2cc(Br)ccc2n1Cc1ccccc1 +453292,S=c1[nH]c2cc(Br)ccc2n1Cc1ccccc1,316.97536,[M-H]-,45.0,val,S=c1[nH]c2cc(Br)ccc2n1Cc1ccccc1 +453293,S=c1[nH]c2cc(Br)ccc2n1Cc1ccccc1,316.97536,[M-H]-,60.0,val,S=c1[nH]c2cc(Br)ccc2n1Cc1ccccc1 +453294,S=c1[nH]c2cc(Br)ccc2n1Cc1ccccc1,316.97536,[M-H]-,20.0,val,S=c1[nH]c2cc(Br)ccc2n1Cc1ccccc1 +453295,Brc1ccc(SCc2cn3ccccc3n2)cc1,318.98991,[M+H]+,20.0,val,Brc1ccc(SCc2cn3ccccc3n2)cc1 +453296,Brc1ccc(SCc2cn3ccccc3n2)cc1,318.98991,[M+H]+,20.0,val,Brc1ccc(SCc2cn3ccccc3n2)cc1 +453297,Brc1ccc(SCc2cn3ccccc3n2)cc1,318.98991,[M+H]+,60.0,val,Brc1ccc(SCc2cn3ccccc3n2)cc1 +453298,Brc1ccc(SCc2cn3ccccc3n2)cc1,318.98991,[M+H]+,30.0,val,Brc1ccc(SCc2cn3ccccc3n2)cc1 +453299,Brc1ccc(SCc2cn3ccccc3n2)cc1,318.98991,[M+H]+,20.0,val,Brc1ccc(SCc2cn3ccccc3n2)cc1 +453300,Brc1ccc(SCc2cn3ccccc3n2)cc1,318.98991,[M+H]+,60.0,val,Brc1ccc(SCc2cn3ccccc3n2)cc1 +453301,Brc1ccc(SCc2cn3ccccc3n2)cc1,318.98991,[M+H]+,30.0,val,Brc1ccc(SCc2cn3ccccc3n2)cc1 +453302,Brc1ccc(SCc2cn3ccccc3n2)cc1,318.98991,[M+H]+,20.0,val,Brc1ccc(SCc2cn3ccccc3n2)cc1 +453303,O=C(O)CNC(=O)c1c(O)cc(-c2cc(Cl)ccc2)cn1,305.03346,[M-H]-,20.0,val,O=C(O)CNC(=O)c1ncc(-c2cccc(Cl)c2)cc1O +453304,O=C(O)CNC(=O)c1c(O)cc(-c2cc(Cl)ccc2)cn1,305.03346,[M-H]-,20.0,val,O=C(O)CNC(=O)c1ncc(-c2cccc(Cl)c2)cc1O +453305,O=C(O)CNC(=O)c1c(O)cc(-c2cc(Cl)ccc2)cn1,305.03346,[M-H]-,60.0,val,O=C(O)CNC(=O)c1ncc(-c2cccc(Cl)c2)cc1O +453306,O=C(O)CNC(=O)c1c(O)cc(-c2cc(Cl)ccc2)cn1,305.03346,[M-H]-,15.0,val,O=C(O)CNC(=O)c1ncc(-c2cccc(Cl)c2)cc1O +453307,O=C(O)CNC(=O)c1c(O)cc(-c2cc(Cl)ccc2)cn1,305.03346,[M-H]-,20.0,val,O=C(O)CNC(=O)c1ncc(-c2cccc(Cl)c2)cc1O +453308,O=C(O)CNC(=O)c1c(O)cc(-c2cc(Cl)ccc2)cn1,307.04801,[M+H]+,20.0,val,O=C(O)CNC(=O)c1ncc(-c2cccc(Cl)c2)cc1O +453309,O=C(O)CNC(=O)c1c(O)cc(-c2cc(Cl)ccc2)cn1,307.04801,[M+H]+,20.0,val,O=C(O)CNC(=O)c1ncc(-c2cccc(Cl)c2)cc1O +453310,O=C(O)CNC(=O)c1c(O)cc(-c2cc(Cl)ccc2)cn1,307.04801,[M+H]+,60.0,val,O=C(O)CNC(=O)c1ncc(-c2cccc(Cl)c2)cc1O +453311,O=C(O)CNC(=O)c1c(O)cc(-c2cc(Cl)ccc2)cn1,307.04801,[M+H]+,30.0,val,O=C(O)CNC(=O)c1ncc(-c2cccc(Cl)c2)cc1O +453312,O=C(O)CNC(=O)c1c(O)cc(-c2cc(Cl)ccc2)cn1,307.04801,[M+H]+,20.0,val,O=C(O)CNC(=O)c1ncc(-c2cccc(Cl)c2)cc1O +453313,O=C(O)CNC(=O)c1c(O)cc(-c2cc(Cl)ccc2)cn1,305.03346,[M-H]-,20.0,val,O=C(O)CNC(=O)c1ncc(-c2cccc(Cl)c2)cc1O +453314,O=C(O)CNC(=O)c1c(O)cc(-c2cc(Cl)ccc2)cn1,305.03346,[M-H]-,20.0,val,O=C(O)CNC(=O)c1ncc(-c2cccc(Cl)c2)cc1O +453315,O=C(O)CNC(=O)c1c(O)cc(-c2cc(Cl)ccc2)cn1,305.03346,[M-H]-,60.0,val,O=C(O)CNC(=O)c1ncc(-c2cccc(Cl)c2)cc1O +453316,O=C(O)CNC(=O)c1c(O)cc(-c2cc(Cl)ccc2)cn1,305.03346,[M-H]-,15.0,val,O=C(O)CNC(=O)c1ncc(-c2cccc(Cl)c2)cc1O +453317,O=C(O)CNC(=O)c1c(O)cc(-c2cc(Cl)ccc2)cn1,305.03346,[M-H]-,20.0,val,O=C(O)CNC(=O)c1ncc(-c2cccc(Cl)c2)cc1O +453318,O=C(O)CNC(=O)c1c(O)cc(-c2cc(Cl)ccc2)cn1,305.03346,[M-H]-,60.0,val,O=C(O)CNC(=O)c1ncc(-c2cccc(Cl)c2)cc1O +453319,O=C(O)CNC(=O)c1c(O)cc(-c2cc(Cl)ccc2)cn1,305.03346,[M-H]-,15.0,val,O=C(O)CNC(=O)c1ncc(-c2cccc(Cl)c2)cc1O +453320,O=C(O)CNC(=O)c1c(O)cc(-c2cc(Cl)ccc2)cn1,305.03346,[M-H]-,20.0,val,O=C(O)CNC(=O)c1ncc(-c2cccc(Cl)c2)cc1O +453321,O=C(O)CNC(=O)c1c(O)cc(-c2cc(Cl)ccc2)cn1,307.04801,[M+H]+,20.0,val,O=C(O)CNC(=O)c1ncc(-c2cccc(Cl)c2)cc1O +453322,O=C(O)CNC(=O)c1c(O)cc(-c2cc(Cl)ccc2)cn1,307.04801,[M+H]+,20.0,val,O=C(O)CNC(=O)c1ncc(-c2cccc(Cl)c2)cc1O +453323,O=C(O)CNC(=O)c1c(O)cc(-c2cc(Cl)ccc2)cn1,307.04801,[M+H]+,60.0,val,O=C(O)CNC(=O)c1ncc(-c2cccc(Cl)c2)cc1O +453324,O=C(O)CNC(=O)c1c(O)cc(-c2cc(Cl)ccc2)cn1,307.04801,[M+H]+,30.0,val,O=C(O)CNC(=O)c1ncc(-c2cccc(Cl)c2)cc1O +453325,O=C(O)CNC(=O)c1c(O)cc(-c2cc(Cl)ccc2)cn1,307.04801,[M+H]+,20.0,val,O=C(O)CNC(=O)c1ncc(-c2cccc(Cl)c2)cc1O +453326,O=C(NCc1cc(Cl)ccc1)c1nn2cccnc2c1,287.06941,[M+H]+,20.0,val,O=C(NCc1cccc(Cl)c1)c1cc2ncccn2n1 +453327,O=C(NCc1cc(Cl)ccc1)c1nn2cccnc2c1,287.06941,[M+H]+,20.0,val,O=C(NCc1cccc(Cl)c1)c1cc2ncccn2n1 +453328,O=C(NCc1cc(Cl)ccc1)c1nn2cccnc2c1,287.06941,[M+H]+,60.0,val,O=C(NCc1cccc(Cl)c1)c1cc2ncccn2n1 +453329,O=C(NCc1cc(Cl)ccc1)c1nn2cccnc2c1,287.06941,[M+H]+,30.0,val,O=C(NCc1cccc(Cl)c1)c1cc2ncccn2n1 +453330,O=C(NCc1cc(Cl)ccc1)c1nn2cccnc2c1,287.06941,[M+H]+,20.0,val,O=C(NCc1cccc(Cl)c1)c1cc2ncccn2n1 +453331,Cc1c(C(F)(F)F)cccc1Nc1c(C(=O)O)cccn1,295.06999,[M-H]-,20.0,val,Cc1c(Nc2ncccc2C(=O)O)cccc1C(F)(F)F +453332,Cc1c(C(F)(F)F)cccc1Nc1c(C(=O)O)cccn1,295.06999,[M-H]-,20.0,val,Cc1c(Nc2ncccc2C(=O)O)cccc1C(F)(F)F +453333,Cc1c(C(F)(F)F)cccc1Nc1c(C(=O)O)cccn1,295.06999,[M-H]-,60.0,val,Cc1c(Nc2ncccc2C(=O)O)cccc1C(F)(F)F +453334,Cc1c(C(F)(F)F)cccc1Nc1c(C(=O)O)cccn1,295.06999,[M-H]-,30.0,val,Cc1c(Nc2ncccc2C(=O)O)cccc1C(F)(F)F +453335,Cc1c(C(F)(F)F)cccc1Nc1c(C(=O)O)cccn1,295.06999,[M-H]-,20.0,val,Cc1c(Nc2ncccc2C(=O)O)cccc1C(F)(F)F +453336,Cc1c(C(F)(F)F)cccc1Nc1c(C(=O)O)cccn1,297.08454,[M+H]+,20.0,val,Cc1c(Nc2ncccc2C(=O)O)cccc1C(F)(F)F +453337,Cc1c(C(F)(F)F)cccc1Nc1c(C(=O)O)cccn1,297.08454,[M+H]+,20.0,val,Cc1c(Nc2ncccc2C(=O)O)cccc1C(F)(F)F +453338,Cc1c(C(F)(F)F)cccc1Nc1c(C(=O)O)cccn1,297.08454,[M+H]+,60.0,val,Cc1c(Nc2ncccc2C(=O)O)cccc1C(F)(F)F +453339,Cc1c(C(F)(F)F)cccc1Nc1c(C(=O)O)cccn1,297.08454,[M+H]+,20.0,val,Cc1c(Nc2ncccc2C(=O)O)cccc1C(F)(F)F +453340,Cc1c(C(F)(F)F)cccc1Nc1c(C(=O)O)cccn1,297.08454,[M+H]+,45.0,val,Cc1c(Nc2ncccc2C(=O)O)cccc1C(F)(F)F +453341,CNc1ncc2ncnc(Nc3cc(Br)ccc3)c2c1,328.02033,[M-H]-,20.0,val,CNc1cc2c(Nc3cccc(Br)c3)ncnc2cn1 +453342,CNc1ncc2ncnc(Nc3cc(Br)ccc3)c2c1,328.02033,[M-H]-,20.0,val,CNc1cc2c(Nc3cccc(Br)c3)ncnc2cn1 +453343,CNc1ncc2ncnc(Nc3cc(Br)ccc3)c2c1,328.02033,[M-H]-,60.0,val,CNc1cc2c(Nc3cccc(Br)c3)ncnc2cn1 +453344,CNc1ncc2ncnc(Nc3cc(Br)ccc3)c2c1,328.02033,[M-H]-,20.0,val,CNc1cc2c(Nc3cccc(Br)c3)ncnc2cn1 +453345,CNc1ncc2ncnc(Nc3cc(Br)ccc3)c2c1,328.02033,[M-H]-,45.0,val,CNc1cc2c(Nc3cccc(Br)c3)ncnc2cn1 +453346,CNc1ncc2ncnc(Nc3cc(Br)ccc3)c2c1,328.02033,[M-H]-,60.0,val,CNc1cc2c(Nc3cccc(Br)c3)ncnc2cn1 +453347,CNc1ncc2ncnc(Nc3cc(Br)ccc3)c2c1,328.02033,[M-H]-,20.0,val,CNc1cc2c(Nc3cccc(Br)c3)ncnc2cn1 +453348,CNc1ncc2ncnc(Nc3cc(Br)ccc3)c2c1,328.02033,[M-H]-,45.0,val,CNc1cc2c(Nc3cccc(Br)c3)ncnc2cn1 +453349,CNc1ncc2ncnc(Nc3cc(Br)ccc3)c2c1,330.03488,[M+H]+,20.0,val,CNc1cc2c(Nc3cccc(Br)c3)ncnc2cn1 +453350,CNc1ncc2ncnc(Nc3cc(Br)ccc3)c2c1,330.03488,[M+H]+,20.0,val,CNc1cc2c(Nc3cccc(Br)c3)ncnc2cn1 +453351,CNc1ncc2ncnc(Nc3cc(Br)ccc3)c2c1,330.03488,[M+H]+,60.0,val,CNc1cc2c(Nc3cccc(Br)c3)ncnc2cn1 +453352,CNc1ncc2ncnc(Nc3cc(Br)ccc3)c2c1,330.03488,[M+H]+,20.0,val,CNc1cc2c(Nc3cccc(Br)c3)ncnc2cn1 +453353,CNc1ncc2ncnc(Nc3cc(Br)ccc3)c2c1,330.03488,[M+H]+,60.0,val,CNc1cc2c(Nc3cccc(Br)c3)ncnc2cn1 +453354,Brc1ccccc1Nc1ncnc2c1ncn2C1CC1,330.03488,[M+H]+,20.0,val,Brc1ccccc1Nc1ncnc2c1ncn2C1CC1 +453355,Brc1ccccc1Nc1ncnc2c1ncn2C1CC1,330.03488,[M+H]+,20.0,val,Brc1ccccc1Nc1ncnc2c1ncn2C1CC1 +453356,Brc1ccccc1Nc1ncnc2c1ncn2C1CC1,330.03488,[M+H]+,45.0,val,Brc1ccccc1Nc1ncnc2c1ncn2C1CC1 +453357,Brc1ccccc1Nc1ncnc2c1ncn2C1CC1,330.03488,[M+H]+,60.0,val,Brc1ccccc1Nc1ncnc2c1ncn2C1CC1 +453358,Brc1ccccc1Nc1ncnc2c1ncn2C1CC1,330.03488,[M+H]+,20.0,val,Brc1ccccc1Nc1ncnc2c1ncn2C1CC1 +453359,Brc1ccccc1Nc1ncnc2c1ncn2C1CC1,330.03488,[M+H]+,45.0,val,Brc1ccccc1Nc1ncnc2c1ncn2C1CC1 +453360,Brc1ccccc1Nc1ncnc2c1ncn2C1CC1,330.03488,[M+H]+,20.0,val,Brc1ccccc1Nc1ncnc2c1ncn2C1CC1 +453361,Brc1ccccc1Nc1ncnc2c1ncn2C1CC1,330.03488,[M+H]+,60.0,val,Brc1ccccc1Nc1ncnc2c1ncn2C1CC1 +453362,Brc1cnc(N2CC(n3cnc4ccccc43)C2)nc1,330.03488,[M+H]+,20.0,val,Brc1cnc(N2CC(n3cnc4ccccc43)C2)nc1 +453363,Brc1cnc(N2CC(n3cnc4ccccc43)C2)nc1,330.03488,[M+H]+,20.0,val,Brc1cnc(N2CC(n3cnc4ccccc43)C2)nc1 +453364,Brc1cnc(N2CC(n3cnc4ccccc43)C2)nc1,330.03488,[M+H]+,60.0,val,Brc1cnc(N2CC(n3cnc4ccccc43)C2)nc1 +453365,Brc1cnc(N2CC(n3cnc4ccccc43)C2)nc1,330.03488,[M+H]+,30.0,val,Brc1cnc(N2CC(n3cnc4ccccc43)C2)nc1 +453366,Brc1cnc(N2CC(n3cnc4ccccc43)C2)nc1,330.03488,[M+H]+,20.0,val,Brc1cnc(N2CC(n3cnc4ccccc43)C2)nc1 +453367,Cc1cc(OC(=O)c2ccccc2Br)cc(=O)n1C,322.00733,[M+H]+,20.0,val,Cc1cc(OC(=O)c2ccccc2Br)cc(=O)n1C +453368,Cc1cc(OC(=O)c2ccccc2Br)cc(=O)n1C,322.00733,[M+H]+,20.0,val,Cc1cc(OC(=O)c2ccccc2Br)cc(=O)n1C +453369,Cc1cc(OC(=O)c2ccccc2Br)cc(=O)n1C,322.00733,[M+H]+,60.0,val,Cc1cc(OC(=O)c2ccccc2Br)cc(=O)n1C +453370,Cc1cc(OC(=O)c2ccccc2Br)cc(=O)n1C,322.00733,[M+H]+,30.0,val,Cc1cc(OC(=O)c2ccccc2Br)cc(=O)n1C +453371,Cc1cc(OC(=O)c2ccccc2Br)cc(=O)n1C,322.00733,[M+H]+,20.0,val,Cc1cc(OC(=O)c2ccccc2Br)cc(=O)n1C +453372,O=C(CCc1ccco1)Nc1cc(Br)cc(C(=O)O)c1,335.98769,[M-H]-,20.0,val,O=C(CCc1ccco1)Nc1cc(Br)cc(C(=O)O)c1 +453373,O=C(CCc1ccco1)Nc1cc(Br)cc(C(=O)O)c1,335.98769,[M-H]-,20.0,val,O=C(CCc1ccco1)Nc1cc(Br)cc(C(=O)O)c1 +453374,O=C(CCc1ccco1)Nc1cc(Br)cc(C(=O)O)c1,335.98769,[M-H]-,60.0,val,O=C(CCc1ccco1)Nc1cc(Br)cc(C(=O)O)c1 +453375,O=C(CCc1ccco1)Nc1cc(Br)cc(C(=O)O)c1,335.98769,[M-H]-,30.0,val,O=C(CCc1ccco1)Nc1cc(Br)cc(C(=O)O)c1 +453376,O=C(CCc1ccco1)Nc1cc(Br)cc(C(=O)O)c1,335.98769,[M-H]-,20.0,val,O=C(CCc1ccco1)Nc1cc(Br)cc(C(=O)O)c1 +453377,O=C(CCc1ccco1)Nc1cc(Br)cc(C(=O)O)c1,335.98769,[M-H]-,60.0,val,O=C(CCc1ccco1)Nc1cc(Br)cc(C(=O)O)c1 +453378,O=C(CCc1ccco1)Nc1cc(Br)cc(C(=O)O)c1,335.98769,[M-H]-,20.0,val,O=C(CCc1ccco1)Nc1cc(Br)cc(C(=O)O)c1 +453379,O=C(CCc1ccco1)Nc1cc(Br)cc(C(=O)O)c1,335.98769,[M-H]-,30.0,val,O=C(CCc1ccco1)Nc1cc(Br)cc(C(=O)O)c1 +453380,O=C(CCc1ccco1)Nc1cc(Br)cc(C(=O)O)c1,381.99317,[M+FA]-,15.0,val,O=C(CCc1ccco1)Nc1cc(Br)cc(C(=O)O)c1 +453381,O=C(CCc1ccco1)Nc1cc(Br)cc(C(=O)O)c1,381.99317,[M+FA]-,15.0,val,O=C(CCc1ccco1)Nc1cc(Br)cc(C(=O)O)c1 +453382,O=C(CCc1ccco1)Nc1cc(Br)cc(C(=O)O)c1,381.99317,[M+FA]-,20.0,val,O=C(CCc1ccco1)Nc1cc(Br)cc(C(=O)O)c1 +453383,O=C(CCc1ccco1)Nc1cc(Br)cc(C(=O)O)c1,381.99317,[M+FA]-,60.0,val,O=C(CCc1ccco1)Nc1cc(Br)cc(C(=O)O)c1 +453384,O=C(CCc1ccco1)Nc1cc(Br)cc(C(=O)O)c1,381.99317,[M+FA]-,15.0,val,O=C(CCc1ccco1)Nc1cc(Br)cc(C(=O)O)c1 +453385,CCC(=O)Nc1ccc(OC(=O)c2ccc(Br)o2)cc1,338.00225,[M+H]+,20.0,val,CCC(=O)Nc1ccc(OC(=O)c2ccc(Br)o2)cc1 +453386,CCC(=O)Nc1ccc(OC(=O)c2ccc(Br)o2)cc1,338.00225,[M+H]+,20.0,val,CCC(=O)Nc1ccc(OC(=O)c2ccc(Br)o2)cc1 +453387,CCC(=O)Nc1ccc(OC(=O)c2ccc(Br)o2)cc1,338.00225,[M+H]+,60.0,val,CCC(=O)Nc1ccc(OC(=O)c2ccc(Br)o2)cc1 +453388,CCC(=O)Nc1ccc(OC(=O)c2ccc(Br)o2)cc1,338.00225,[M+H]+,30.0,val,CCC(=O)Nc1ccc(OC(=O)c2ccc(Br)o2)cc1 +453389,CCC(=O)Nc1ccc(OC(=O)c2ccc(Br)o2)cc1,338.00225,[M+H]+,20.0,val,CCC(=O)Nc1ccc(OC(=O)c2ccc(Br)o2)cc1 +453390,O=C(CCc1ccco1)Nc1cc(Br)cc(C(=O)O)c1,338.00225,[M+H]+,20.0,val,O=C(CCc1ccco1)Nc1cc(Br)cc(C(=O)O)c1 +453391,O=C(CCc1ccco1)Nc1cc(Br)cc(C(=O)O)c1,338.00225,[M+H]+,20.0,val,O=C(CCc1ccco1)Nc1cc(Br)cc(C(=O)O)c1 +453392,O=C(CCc1ccco1)Nc1cc(Br)cc(C(=O)O)c1,338.00225,[M+H]+,60.0,val,O=C(CCc1ccco1)Nc1cc(Br)cc(C(=O)O)c1 +453393,O=C(CCc1ccco1)Nc1cc(Br)cc(C(=O)O)c1,338.00225,[M+H]+,30.0,val,O=C(CCc1ccco1)Nc1cc(Br)cc(C(=O)O)c1 +453394,O=C(CCc1ccco1)Nc1cc(Br)cc(C(=O)O)c1,338.00225,[M+H]+,20.0,val,O=C(CCc1ccco1)Nc1cc(Br)cc(C(=O)O)c1 +453395,O=C(NCCNC(=O)c1ccc(Cl)cc1Cl)c1cnccn1,337.02645,[M-H]-,20.0,val,O=C(NCCNC(=O)c1ccc(Cl)cc1Cl)c1cnccn1 +453396,O=C(NCCNC(=O)c1ccc(Cl)cc1Cl)c1cnccn1,337.02645,[M-H]-,20.0,val,O=C(NCCNC(=O)c1ccc(Cl)cc1Cl)c1cnccn1 +453397,O=C(NCCNC(=O)c1ccc(Cl)cc1Cl)c1cnccn1,337.02645,[M-H]-,60.0,val,O=C(NCCNC(=O)c1ccc(Cl)cc1Cl)c1cnccn1 +453398,O=C(NCCNC(=O)c1ccc(Cl)cc1Cl)c1cnccn1,337.02645,[M-H]-,30.0,val,O=C(NCCNC(=O)c1ccc(Cl)cc1Cl)c1cnccn1 +453399,O=C(NCCNC(=O)c1ccc(Cl)cc1Cl)c1cnccn1,337.02645,[M-H]-,20.0,val,O=C(NCCNC(=O)c1ccc(Cl)cc1Cl)c1cnccn1 +453400,O=C(NCCNC(=O)c1ccc(Cl)cc1Cl)c1cnccn1,383.03193,[M+FA]-,30.0,val,O=C(NCCNC(=O)c1ccc(Cl)cc1Cl)c1cnccn1 +453401,O=C(NCCNC(=O)c1ccc(Cl)cc1Cl)c1cnccn1,383.03193,[M+FA]-,30.0,val,O=C(NCCNC(=O)c1ccc(Cl)cc1Cl)c1cnccn1 +453402,O=C(NCCNC(=O)c1ccc(Cl)cc1Cl)c1cnccn1,383.03193,[M+FA]-,60.0,val,O=C(NCCNC(=O)c1ccc(Cl)cc1Cl)c1cnccn1 +453403,O=C(NCCNC(=O)c1ccc(Cl)cc1Cl)c1cnccn1,383.03193,[M+FA]-,20.0,val,O=C(NCCNC(=O)c1ccc(Cl)cc1Cl)c1cnccn1 +453404,O=C(NCCNC(=O)c1ccc(Cl)cc1Cl)c1cnccn1,383.03193,[M+FA]-,30.0,val,O=C(NCCNC(=O)c1ccc(Cl)cc1Cl)c1cnccn1 +453405,O=C(NCCNC(=O)c1ccc(Cl)cc1Cl)c1cnccn1,339.04101,[M+H]+,20.0,val,O=C(NCCNC(=O)c1ccc(Cl)cc1Cl)c1cnccn1 +453406,O=C(NCCNC(=O)c1ccc(Cl)cc1Cl)c1cnccn1,339.04101,[M+H]+,20.0,val,O=C(NCCNC(=O)c1ccc(Cl)cc1Cl)c1cnccn1 +453407,O=C(NCCNC(=O)c1ccc(Cl)cc1Cl)c1cnccn1,339.04101,[M+H]+,60.0,val,O=C(NCCNC(=O)c1ccc(Cl)cc1Cl)c1cnccn1 +453408,O=C(NCCNC(=O)c1ccc(Cl)cc1Cl)c1cnccn1,339.04101,[M+H]+,30.0,val,O=C(NCCNC(=O)c1ccc(Cl)cc1Cl)c1cnccn1 +453409,O=C(NCCNC(=O)c1ccc(Cl)cc1Cl)c1cnccn1,339.04101,[M+H]+,20.0,val,O=C(NCCNC(=O)c1ccc(Cl)cc1Cl)c1cnccn1 +453410,O=C(Nc1ccc(Cl)cc1)c1c2NCCC(C(F)(F)F)n2nc1,343.0579,[M-H]-,20.0,val,O=C(Nc1ccc(Cl)cc1)c1cnn2c1NCCC2C(F)(F)F +453411,O=C(Nc1ccc(Cl)cc1)c1c2NCCC(C(F)(F)F)n2nc1,343.0579,[M-H]-,20.0,val,O=C(Nc1ccc(Cl)cc1)c1cnn2c1NCCC2C(F)(F)F +453412,O=C(Nc1ccc(Cl)cc1)c1c2NCCC(C(F)(F)F)n2nc1,343.0579,[M-H]-,60.0,val,O=C(Nc1ccc(Cl)cc1)c1cnn2c1NCCC2C(F)(F)F +453413,O=C(Nc1ccc(Cl)cc1)c1c2NCCC(C(F)(F)F)n2nc1,343.0579,[M-H]-,20.0,val,O=C(Nc1ccc(Cl)cc1)c1cnn2c1NCCC2C(F)(F)F +453414,O=C(Nc1ccc(Cl)cc1)c1c2NCCC(C(F)(F)F)n2nc1,343.0579,[M-H]-,45.0,val,O=C(Nc1ccc(Cl)cc1)c1cnn2c1NCCC2C(F)(F)F +453415,O=C(Nc1ccc(Cl)cc1)c1c2NCCC(C(F)(F)F)n2nc1,343.0579,[M-H]-,60.0,val,O=C(Nc1ccc(Cl)cc1)c1cnn2c1NCCC2C(F)(F)F +453416,O=C(Nc1ccc(Cl)cc1)c1c2NCCC(C(F)(F)F)n2nc1,343.0579,[M-H]-,20.0,val,O=C(Nc1ccc(Cl)cc1)c1cnn2c1NCCC2C(F)(F)F +453417,O=C(Nc1ccc(Cl)cc1)c1c2NCCC(C(F)(F)F)n2nc1,343.0579,[M-H]-,45.0,val,O=C(Nc1ccc(Cl)cc1)c1cnn2c1NCCC2C(F)(F)F +453418,O=C(Nc1ccc(Cl)cc1)c1c2NCCC(C(F)(F)F)n2nc1,379.03457,[M+Cl]-,20.0,val,O=C(Nc1ccc(Cl)cc1)c1cnn2c1NCCC2C(F)(F)F +453419,O=C(Nc1ccc(Cl)cc1)c1c2NCCC(C(F)(F)F)n2nc1,379.03457,[M+Cl]-,20.0,val,O=C(Nc1ccc(Cl)cc1)c1cnn2c1NCCC2C(F)(F)F +453420,O=C(Nc1ccc(Cl)cc1)c1c2NCCC(C(F)(F)F)n2nc1,379.03457,[M+Cl]-,60.0,val,O=C(Nc1ccc(Cl)cc1)c1cnn2c1NCCC2C(F)(F)F +453421,O=C(Nc1ccc(Cl)cc1)c1c2NCCC(C(F)(F)F)n2nc1,379.03457,[M+Cl]-,15.0,val,O=C(Nc1ccc(Cl)cc1)c1cnn2c1NCCC2C(F)(F)F +453422,O=C(Nc1ccc(Cl)cc1)c1c2NCCC(C(F)(F)F)n2nc1,379.03457,[M+Cl]-,20.0,val,O=C(Nc1ccc(Cl)cc1)c1cnn2c1NCCC2C(F)(F)F +453423,O=C(Nc1ccc(Cl)cc1)c1c2NCCC(C(F)(F)F)n2nc1,389.06338,[M+FA]-,20.0,val,O=C(Nc1ccc(Cl)cc1)c1cnn2c1NCCC2C(F)(F)F +453424,O=C(Nc1ccc(Cl)cc1)c1c2NCCC(C(F)(F)F)n2nc1,389.06338,[M+FA]-,20.0,val,O=C(Nc1ccc(Cl)cc1)c1cnn2c1NCCC2C(F)(F)F +453425,O=C(Nc1ccc(Cl)cc1)c1c2NCCC(C(F)(F)F)n2nc1,389.06338,[M+FA]-,60.0,val,O=C(Nc1ccc(Cl)cc1)c1cnn2c1NCCC2C(F)(F)F +453426,O=C(Nc1ccc(Cl)cc1)c1c2NCCC(C(F)(F)F)n2nc1,389.06338,[M+FA]-,15.0,val,O=C(Nc1ccc(Cl)cc1)c1cnn2c1NCCC2C(F)(F)F +453427,O=C(Nc1ccc(Cl)cc1)c1c2NCCC(C(F)(F)F)n2nc1,389.06338,[M+FA]-,20.0,val,O=C(Nc1ccc(Cl)cc1)c1cnn2c1NCCC2C(F)(F)F +453428,O=C(Nc1ccc(Cl)cc1)c1c2NCCC(C(F)(F)F)n2nc1,345.07245,[M+H]+,20.0,val,O=C(Nc1ccc(Cl)cc1)c1cnn2c1NCCC2C(F)(F)F +453429,O=C(Nc1ccc(Cl)cc1)c1c2NCCC(C(F)(F)F)n2nc1,345.07245,[M+H]+,20.0,val,O=C(Nc1ccc(Cl)cc1)c1cnn2c1NCCC2C(F)(F)F +453430,O=C(Nc1ccc(Cl)cc1)c1c2NCCC(C(F)(F)F)n2nc1,345.07245,[M+H]+,60.0,val,O=C(Nc1ccc(Cl)cc1)c1cnn2c1NCCC2C(F)(F)F +453431,O=C(Nc1ccc(Cl)cc1)c1c2NCCC(C(F)(F)F)n2nc1,345.07245,[M+H]+,20.0,val,O=C(Nc1ccc(Cl)cc1)c1cnn2c1NCCC2C(F)(F)F +453432,O=C(Nc1ccc(Cl)cc1)c1c2NCCC(C(F)(F)F)n2nc1,345.07245,[M+H]+,45.0,val,O=C(Nc1ccc(Cl)cc1)c1cnn2c1NCCC2C(F)(F)F +453433,Cn1nnc2cc(NC(=O)Nc3ccc(Cl)cc3)ccc21,300.06576,[M-H]-,20.0,val,Cn1nnc2cc(NC(=O)Nc3ccc(Cl)cc3)ccc21 +453434,Cn1nnc2cc(NC(=O)Nc3ccc(Cl)cc3)ccc21,300.06576,[M-H]-,20.0,val,Cn1nnc2cc(NC(=O)Nc3ccc(Cl)cc3)ccc21 +453435,Cn1nnc2cc(NC(=O)Nc3ccc(Cl)cc3)ccc21,300.06576,[M-H]-,60.0,val,Cn1nnc2cc(NC(=O)Nc3ccc(Cl)cc3)ccc21 +453436,Cn1nnc2cc(NC(=O)Nc3ccc(Cl)cc3)ccc21,300.06576,[M-H]-,15.0,val,Cn1nnc2cc(NC(=O)Nc3ccc(Cl)cc3)ccc21 +453437,Cn1nnc2cc(NC(=O)Nc3ccc(Cl)cc3)ccc21,300.06576,[M-H]-,20.0,val,Cn1nnc2cc(NC(=O)Nc3ccc(Cl)cc3)ccc21 +453438,Cn1nnc2cc(NC(=O)Nc3ccc(Cl)cc3)ccc21,300.06576,[M-H]-,15.0,val,Cn1nnc2cc(NC(=O)Nc3ccc(Cl)cc3)ccc21 +453439,Cn1nnc2cc(NC(=O)Nc3ccc(Cl)cc3)ccc21,300.06576,[M-H]-,20.0,val,Cn1nnc2cc(NC(=O)Nc3ccc(Cl)cc3)ccc21 +453440,Cn1nnc2cc(NC(=O)Nc3ccc(Cl)cc3)ccc21,300.06576,[M-H]-,60.0,val,Cn1nnc2cc(NC(=O)Nc3ccc(Cl)cc3)ccc21 +453441,Cn1nnc2cc(NC(=O)Nc3ccc(Cl)cc3)ccc21,336.04244,[M+Cl]-,20.0,val,Cn1nnc2cc(NC(=O)Nc3ccc(Cl)cc3)ccc21 +453442,Cn1nnc2cc(NC(=O)Nc3ccc(Cl)cc3)ccc21,336.04244,[M+Cl]-,20.0,val,Cn1nnc2cc(NC(=O)Nc3ccc(Cl)cc3)ccc21 +453443,Cn1nnc2cc(NC(=O)Nc3ccc(Cl)cc3)ccc21,336.04244,[M+Cl]-,60.0,val,Cn1nnc2cc(NC(=O)Nc3ccc(Cl)cc3)ccc21 +453444,Cn1nnc2cc(NC(=O)Nc3ccc(Cl)cc3)ccc21,336.04244,[M+Cl]-,15.0,val,Cn1nnc2cc(NC(=O)Nc3ccc(Cl)cc3)ccc21 +453445,Cn1nnc2cc(NC(=O)Nc3ccc(Cl)cc3)ccc21,336.04244,[M+Cl]-,20.0,val,Cn1nnc2cc(NC(=O)Nc3ccc(Cl)cc3)ccc21 +453446,Cn1nnc2cc(NC(=O)Nc3ccc(Cl)cc3)ccc21,336.04244,[M+Cl]-,15.0,val,Cn1nnc2cc(NC(=O)Nc3ccc(Cl)cc3)ccc21 +453447,Cn1nnc2cc(NC(=O)Nc3ccc(Cl)cc3)ccc21,336.04244,[M+Cl]-,20.0,val,Cn1nnc2cc(NC(=O)Nc3ccc(Cl)cc3)ccc21 +453448,Cn1nnc2cc(NC(=O)Nc3ccc(Cl)cc3)ccc21,336.04244,[M+Cl]-,60.0,val,Cn1nnc2cc(NC(=O)Nc3ccc(Cl)cc3)ccc21 +453449,Cn1nnc2cc(NC(=O)Nc3ccc(Cl)cc3)ccc21,346.07124,[M+FA]-,20.0,val,Cn1nnc2cc(NC(=O)Nc3ccc(Cl)cc3)ccc21 +453450,Cn1nnc2cc(NC(=O)Nc3ccc(Cl)cc3)ccc21,346.07124,[M+FA]-,20.0,val,Cn1nnc2cc(NC(=O)Nc3ccc(Cl)cc3)ccc21 +453451,Cn1nnc2cc(NC(=O)Nc3ccc(Cl)cc3)ccc21,346.07124,[M+FA]-,60.0,val,Cn1nnc2cc(NC(=O)Nc3ccc(Cl)cc3)ccc21 +453452,Cn1nnc2cc(NC(=O)Nc3ccc(Cl)cc3)ccc21,346.07124,[M+FA]-,15.0,val,Cn1nnc2cc(NC(=O)Nc3ccc(Cl)cc3)ccc21 +453453,Cn1nnc2cc(NC(=O)Nc3ccc(Cl)cc3)ccc21,346.07124,[M+FA]-,20.0,val,Cn1nnc2cc(NC(=O)Nc3ccc(Cl)cc3)ccc21 +453454,Cn1nnc2cc(NC(=O)Nc3ccc(Cl)cc3)ccc21,346.07124,[M+FA]-,20.0,val,Cn1nnc2cc(NC(=O)Nc3ccc(Cl)cc3)ccc21 +453455,Cn1nnc2cc(NC(=O)Nc3ccc(Cl)cc3)ccc21,346.07124,[M+FA]-,15.0,val,Cn1nnc2cc(NC(=O)Nc3ccc(Cl)cc3)ccc21 +453456,Cn1nnc2cc(NC(=O)Nc3ccc(Cl)cc3)ccc21,346.07124,[M+FA]-,60.0,val,Cn1nnc2cc(NC(=O)Nc3ccc(Cl)cc3)ccc21 +453457,Cn1nnc2cc(NC(=O)Nc3ccc(Cl)cc3)ccc21,302.08031,[M+H]+,20.0,val,Cn1nnc2cc(NC(=O)Nc3ccc(Cl)cc3)ccc21 +453458,Cn1nnc2cc(NC(=O)Nc3ccc(Cl)cc3)ccc21,302.08031,[M+H]+,20.0,val,Cn1nnc2cc(NC(=O)Nc3ccc(Cl)cc3)ccc21 +453459,Cn1nnc2cc(NC(=O)Nc3ccc(Cl)cc3)ccc21,302.08031,[M+H]+,60.0,val,Cn1nnc2cc(NC(=O)Nc3ccc(Cl)cc3)ccc21 +453460,Cn1nnc2cc(NC(=O)Nc3ccc(Cl)cc3)ccc21,302.08031,[M+H]+,30.0,val,Cn1nnc2cc(NC(=O)Nc3ccc(Cl)cc3)ccc21 +453461,Cn1nnc2cc(NC(=O)Nc3ccc(Cl)cc3)ccc21,302.08031,[M+H]+,20.0,val,Cn1nnc2cc(NC(=O)Nc3ccc(Cl)cc3)ccc21 +453462,FC(F)COc1c(-c2noc(CCc3nccs3)n2)cccn1,339.07218,[M+H]+,20.0,val,FC(F)COc1ncccc1-c1noc(CCc2nccs2)n1 +453463,FC(F)COc1c(-c2noc(CCc3nccs3)n2)cccn1,339.07218,[M+H]+,20.0,val,FC(F)COc1ncccc1-c1noc(CCc2nccs2)n1 +453464,FC(F)COc1c(-c2noc(CCc3nccs3)n2)cccn1,339.07218,[M+H]+,60.0,val,FC(F)COc1ncccc1-c1noc(CCc2nccs2)n1 +453465,FC(F)COc1c(-c2noc(CCc3nccs3)n2)cccn1,339.07218,[M+H]+,30.0,val,FC(F)COc1ncccc1-c1noc(CCc2nccs2)n1 +453466,FC(F)COc1c(-c2noc(CCc3nccs3)n2)cccn1,339.07218,[M+H]+,20.0,val,FC(F)COc1ncccc1-c1noc(CCc2nccs2)n1 +453467,FC(F)COc1c(-c2noc(CCc3nccs3)n2)cccn1,339.07218,[M+H]+,60.0,val,FC(F)COc1ncccc1-c1noc(CCc2nccs2)n1 +453468,FC(F)COc1c(-c2noc(CCc3nccs3)n2)cccn1,339.07218,[M+H]+,30.0,val,FC(F)COc1ncccc1-c1noc(CCc2nccs2)n1 +453469,FC(F)COc1c(-c2noc(CCc3nccs3)n2)cccn1,339.07218,[M+H]+,20.0,val,FC(F)COc1ncccc1-c1noc(CCc2nccs2)n1 +453470,Cc1cc2ncc(NS(=O)(=O)Cc3cc(F)ccc3F)cn2n1,337.05763,[M-H]-,20.0,val,Cc1cc2ncc(NS(=O)(=O)Cc3cc(F)ccc3F)cn2n1 +453471,Cc1cc2ncc(NS(=O)(=O)Cc3cc(F)ccc3F)cn2n1,337.05763,[M-H]-,20.0,val,Cc1cc2ncc(NS(=O)(=O)Cc3cc(F)ccc3F)cn2n1 +453472,Cc1cc2ncc(NS(=O)(=O)Cc3cc(F)ccc3F)cn2n1,337.05763,[M-H]-,30.0,val,Cc1cc2ncc(NS(=O)(=O)Cc3cc(F)ccc3F)cn2n1 +453473,Cc1cc2ncc(NS(=O)(=O)Cc3cc(F)ccc3F)cn2n1,337.05763,[M-H]-,60.0,val,Cc1cc2ncc(NS(=O)(=O)Cc3cc(F)ccc3F)cn2n1 +453474,Cc1cc2ncc(NS(=O)(=O)Cc3cc(F)ccc3F)cn2n1,337.05763,[M-H]-,20.0,val,Cc1cc2ncc(NS(=O)(=O)Cc3cc(F)ccc3F)cn2n1 +453475,Cc1cc2ncc(NS(=O)(=O)Cc3cc(F)ccc3F)cn2n1,337.05763,[M-H]-,45.0,val,Cc1cc2ncc(NS(=O)(=O)Cc3cc(F)ccc3F)cn2n1 +453476,Cc1cc2ncc(NS(=O)(=O)Cc3cc(F)ccc3F)cn2n1,337.05763,[M-H]-,20.0,val,Cc1cc2ncc(NS(=O)(=O)Cc3cc(F)ccc3F)cn2n1 +453477,Cc1cc2ncc(NS(=O)(=O)Cc3cc(F)ccc3F)cn2n1,337.05763,[M-H]-,60.0,val,Cc1cc2ncc(NS(=O)(=O)Cc3cc(F)ccc3F)cn2n1 +453478,Cc1cc2ncc(NS(=O)(=O)Cc3cc(F)ccc3F)cn2n1,339.07218,[M+H]+,20.0,val,Cc1cc2ncc(NS(=O)(=O)Cc3cc(F)ccc3F)cn2n1 +453479,Cc1cc2ncc(NS(=O)(=O)Cc3cc(F)ccc3F)cn2n1,339.07218,[M+H]+,20.0,val,Cc1cc2ncc(NS(=O)(=O)Cc3cc(F)ccc3F)cn2n1 +453480,Cc1cc2ncc(NS(=O)(=O)Cc3cc(F)ccc3F)cn2n1,339.07218,[M+H]+,60.0,val,Cc1cc2ncc(NS(=O)(=O)Cc3cc(F)ccc3F)cn2n1 +453481,Cc1cc2ncc(NS(=O)(=O)Cc3cc(F)ccc3F)cn2n1,339.07218,[M+H]+,30.0,val,Cc1cc2ncc(NS(=O)(=O)Cc3cc(F)ccc3F)cn2n1 +453482,Cc1cc2ncc(NS(=O)(=O)Cc3cc(F)ccc3F)cn2n1,339.07218,[M+H]+,20.0,val,Cc1cc2ncc(NS(=O)(=O)Cc3cc(F)ccc3F)cn2n1 +453483,Cc1cc2ncc(NS(=O)(=O)Cc3cc(F)ccc3F)cn2n1,339.07218,[M+H]+,60.0,val,Cc1cc2ncc(NS(=O)(=O)Cc3cc(F)ccc3F)cn2n1 +453484,Cc1cc2ncc(NS(=O)(=O)Cc3cc(F)ccc3F)cn2n1,339.07218,[M+H]+,30.0,val,Cc1cc2ncc(NS(=O)(=O)Cc3cc(F)ccc3F)cn2n1 +453485,Cc1cc2ncc(NS(=O)(=O)Cc3cc(F)ccc3F)cn2n1,339.07218,[M+H]+,20.0,val,Cc1cc2ncc(NS(=O)(=O)Cc3cc(F)ccc3F)cn2n1 +453486,O=C(O)c1cccc(CNC(=O)c2ccccn2)c1,255.07752,[M-H]-,20.0,val,O=C(O)c1cccc(CNC(=O)c2ccccn2)c1 +453487,O=C(O)c1cccc(CNC(=O)c2ccccn2)c1,255.07752,[M-H]-,20.0,val,O=C(O)c1cccc(CNC(=O)c2ccccn2)c1 +453488,O=C(O)c1cccc(CNC(=O)c2ccccn2)c1,255.07752,[M-H]-,60.0,val,O=C(O)c1cccc(CNC(=O)c2ccccn2)c1 +453489,O=C(O)c1cccc(CNC(=O)c2ccccn2)c1,255.07752,[M-H]-,30.0,val,O=C(O)c1cccc(CNC(=O)c2ccccn2)c1 +453490,O=C(O)c1cccc(CNC(=O)c2ccccn2)c1,255.07752,[M-H]-,20.0,val,O=C(O)c1cccc(CNC(=O)c2ccccn2)c1 +453491,O=C(O)c1cccc(CNC(=O)c2ccccn2)c1,257.09207,[M+H]+,20.0,val,O=C(O)c1cccc(CNC(=O)c2ccccn2)c1 +453492,O=C(O)c1cccc(CNC(=O)c2ccccn2)c1,257.09207,[M+H]+,20.0,val,O=C(O)c1cccc(CNC(=O)c2ccccn2)c1 +453493,O=C(O)c1cccc(CNC(=O)c2ccccn2)c1,257.09207,[M+H]+,60.0,val,O=C(O)c1cccc(CNC(=O)c2ccccn2)c1 +453494,O=C(O)c1cccc(CNC(=O)c2ccccn2)c1,257.09207,[M+H]+,15.0,val,O=C(O)c1cccc(CNC(=O)c2ccccn2)c1 +453495,O=C(O)c1cccc(CNC(=O)c2ccccn2)c1,257.09207,[M+H]+,20.0,val,O=C(O)c1cccc(CNC(=O)c2ccccn2)c1 +453496,O=C(O)C1CC1C(=O)Nc1cc2c(cc1)nccc2,255.07752,[M-H]-,20.0,val,O=C(O)C1CC1C(=O)Nc1ccc2ncccc2c1 +453497,O=C(O)C1CC1C(=O)Nc1cc2c(cc1)nccc2,255.07752,[M-H]-,20.0,val,O=C(O)C1CC1C(=O)Nc1ccc2ncccc2c1 +453498,O=C(O)C1CC1C(=O)Nc1cc2c(cc1)nccc2,255.07752,[M-H]-,60.0,val,O=C(O)C1CC1C(=O)Nc1ccc2ncccc2c1 +453499,O=C(O)C1CC1C(=O)Nc1cc2c(cc1)nccc2,255.07752,[M-H]-,30.0,val,O=C(O)C1CC1C(=O)Nc1ccc2ncccc2c1 +453500,O=C(O)C1CC1C(=O)Nc1cc2c(cc1)nccc2,255.07752,[M-H]-,20.0,val,O=C(O)C1CC1C(=O)Nc1ccc2ncccc2c1 +453501,O=C(O)C1CC1C(=O)Nc1cc2c(cc1)nccc2,255.07752,[M-H]-,60.0,val,O=C(O)C1CC1C(=O)Nc1ccc2ncccc2c1 +453502,O=C(O)C1CC1C(=O)Nc1cc2c(cc1)nccc2,255.07752,[M-H]-,30.0,val,O=C(O)C1CC1C(=O)Nc1ccc2ncccc2c1 +453503,O=C(O)C1CC1C(=O)Nc1cc2c(cc1)nccc2,255.07752,[M-H]-,20.0,val,O=C(O)C1CC1C(=O)Nc1ccc2ncccc2c1 +453504,Cc1c(NC(=O)c2ccncc2)c(C(=O)O)ccc1,255.07752,[M-H]-,20.0,val,Cc1cccc(C(=O)O)c1NC(=O)c1ccncc1 +453505,Cc1c(NC(=O)c2ccncc2)c(C(=O)O)ccc1,255.07752,[M-H]-,20.0,val,Cc1cccc(C(=O)O)c1NC(=O)c1ccncc1 +453506,Cc1c(NC(=O)c2ccncc2)c(C(=O)O)ccc1,255.07752,[M-H]-,60.0,val,Cc1cccc(C(=O)O)c1NC(=O)c1ccncc1 +453507,Cc1c(NC(=O)c2ccncc2)c(C(=O)O)ccc1,255.07752,[M-H]-,30.0,val,Cc1cccc(C(=O)O)c1NC(=O)c1ccncc1 +453508,Cc1c(NC(=O)c2ccncc2)c(C(=O)O)ccc1,255.07752,[M-H]-,20.0,val,Cc1cccc(C(=O)O)c1NC(=O)c1ccncc1 +453509,Cc1c(NC(=O)c2ccncc2)c(C(=O)O)ccc1,255.07752,[M-H]-,60.0,val,Cc1cccc(C(=O)O)c1NC(=O)c1ccncc1 +453510,Cc1c(NC(=O)c2ccncc2)c(C(=O)O)ccc1,255.07752,[M-H]-,30.0,val,Cc1cccc(C(=O)O)c1NC(=O)c1ccncc1 +453511,Cc1c(NC(=O)c2ccncc2)c(C(=O)O)ccc1,255.07752,[M-H]-,20.0,val,Cc1cccc(C(=O)O)c1NC(=O)c1ccncc1 +453512,Cc1c(NC(=O)c2ccncc2)c(C(=O)O)ccc1,239.08151,[M+H-H2O]+,20.0,val,Cc1cccc(C(=O)O)c1NC(=O)c1ccncc1 +453513,Cc1c(NC(=O)c2ccncc2)c(C(=O)O)ccc1,239.08151,[M+H-H2O]+,20.0,val,Cc1cccc(C(=O)O)c1NC(=O)c1ccncc1 +453514,Cc1c(NC(=O)c2ccncc2)c(C(=O)O)ccc1,239.08151,[M+H-H2O]+,60.0,val,Cc1cccc(C(=O)O)c1NC(=O)c1ccncc1 +453515,Cc1c(NC(=O)c2ccncc2)c(C(=O)O)ccc1,239.08151,[M+H-H2O]+,20.0,val,Cc1cccc(C(=O)O)c1NC(=O)c1ccncc1 +453516,Cc1c(NC(=O)c2ccncc2)c(C(=O)O)ccc1,239.08151,[M+H-H2O]+,60.0,val,Cc1cccc(C(=O)O)c1NC(=O)c1ccncc1 +453517,Cc1c(NC(=O)c2ccncc2)c(C(=O)O)ccc1,257.09207,[M+H]+,20.0,val,Cc1cccc(C(=O)O)c1NC(=O)c1ccncc1 +453518,Cc1c(NC(=O)c2ccncc2)c(C(=O)O)ccc1,257.09207,[M+H]+,20.0,val,Cc1cccc(C(=O)O)c1NC(=O)c1ccncc1 +453519,Cc1c(NC(=O)c2ccncc2)c(C(=O)O)ccc1,257.09207,[M+H]+,60.0,val,Cc1cccc(C(=O)O)c1NC(=O)c1ccncc1 +453520,Cc1c(NC(=O)c2ccncc2)c(C(=O)O)ccc1,257.09207,[M+H]+,30.0,val,Cc1cccc(C(=O)O)c1NC(=O)c1ccncc1 +453521,Cc1c(NC(=O)c2ccncc2)c(C(=O)O)ccc1,257.09207,[M+H]+,20.0,val,Cc1cccc(C(=O)O)c1NC(=O)c1ccncc1 +453522,Cc1c(NC(=O)c2ccncc2)c(C(=O)O)ccc1,257.09207,[M+H]+,60.0,val,Cc1cccc(C(=O)O)c1NC(=O)c1ccncc1 +453523,Cc1c(NC(=O)c2ccncc2)c(C(=O)O)ccc1,257.09207,[M+H]+,30.0,val,Cc1cccc(C(=O)O)c1NC(=O)c1ccncc1 +453524,Cc1c(NC(=O)c2ccncc2)c(C(=O)O)ccc1,257.09207,[M+H]+,20.0,val,Cc1cccc(C(=O)O)c1NC(=O)c1ccncc1 +453525,O=C(O)C1CC1C(=O)Nc1cc2c(cc1)nccc2,257.09207,[M+H]+,20.0,val,O=C(O)C1CC1C(=O)Nc1ccc2ncccc2c1 +453526,O=C(O)C1CC1C(=O)Nc1cc2c(cc1)nccc2,257.09207,[M+H]+,20.0,val,O=C(O)C1CC1C(=O)Nc1ccc2ncccc2c1 +453527,O=C(O)C1CC1C(=O)Nc1cc2c(cc1)nccc2,257.09207,[M+H]+,60.0,val,O=C(O)C1CC1C(=O)Nc1ccc2ncccc2c1 +453528,O=C(O)C1CC1C(=O)Nc1cc2c(cc1)nccc2,257.09207,[M+H]+,20.0,val,O=C(O)C1CC1C(=O)Nc1ccc2ncccc2c1 +453529,O=C(O)C1CC1C(=O)Nc1cc2c(cc1)nccc2,257.09207,[M+H]+,45.0,val,O=C(O)C1CC1C(=O)Nc1ccc2ncccc2c1 +453530,O=C(O)C1CC1C(=O)Nc1cc2c(cc1)nccc2,257.09207,[M+H]+,60.0,val,O=C(O)C1CC1C(=O)Nc1ccc2ncccc2c1 +453531,O=C(O)C1CC1C(=O)Nc1cc2c(cc1)nccc2,257.09207,[M+H]+,20.0,val,O=C(O)C1CC1C(=O)Nc1ccc2ncccc2c1 +453532,O=C(O)C1CC1C(=O)Nc1cc2c(cc1)nccc2,257.09207,[M+H]+,45.0,val,O=C(O)C1CC1C(=O)Nc1ccc2ncccc2c1 +453533,C[C@@H]1CC(=O)NN=C1c1ccc(NN=C(C#N)C#N)cc1,279.09998,[M-H]-,20.0,val,C[C@@H]1CC(=O)NN=C1c1ccc(NN=C(C#N)C#N)cc1 +453534,C[C@@H]1CC(=O)NN=C1c1ccc(NN=C(C#N)C#N)cc1,279.09998,[M-H]-,20.0,val,C[C@@H]1CC(=O)NN=C1c1ccc(NN=C(C#N)C#N)cc1 +453535,C[C@@H]1CC(=O)NN=C1c1ccc(NN=C(C#N)C#N)cc1,279.09998,[M-H]-,60.0,val,C[C@@H]1CC(=O)NN=C1c1ccc(NN=C(C#N)C#N)cc1 +453536,C[C@@H]1CC(=O)NN=C1c1ccc(NN=C(C#N)C#N)cc1,279.09998,[M-H]-,20.0,val,C[C@@H]1CC(=O)NN=C1c1ccc(NN=C(C#N)C#N)cc1 +453537,C[C@@H]1CC(=O)NN=C1c1ccc(NN=C(C#N)C#N)cc1,279.09998,[M-H]-,45.0,val,C[C@@H]1CC(=O)NN=C1c1ccc(NN=C(C#N)C#N)cc1 +453538,C[C@@H]1CC(=O)NN=C1c1ccc(NN=C(C#N)C#N)cc1,279.09998,[M-H]-,60.0,val,C[C@@H]1CC(=O)NN=C1c1ccc(NN=C(C#N)C#N)cc1 +453539,C[C@@H]1CC(=O)NN=C1c1ccc(NN=C(C#N)C#N)cc1,279.09998,[M-H]-,20.0,val,C[C@@H]1CC(=O)NN=C1c1ccc(NN=C(C#N)C#N)cc1 +453540,C[C@@H]1CC(=O)NN=C1c1ccc(NN=C(C#N)C#N)cc1,279.09998,[M-H]-,45.0,val,C[C@@H]1CC(=O)NN=C1c1ccc(NN=C(C#N)C#N)cc1 +453541,O=C(O)C[C@H](C(=O)O)[C@H]1c2c(cc(O)c(O)c2O)C(=O)O[C@@H]1C(=O)O,355.03069,[M-H]-,20.0,val,O=C(O)C[C@H](C(=O)O)[C@H]1c2c(cc(O)c(O)c2O)C(=O)O[C@@H]1C(=O)O +453542,O=C(O)C[C@H](C(=O)O)[C@H]1c2c(cc(O)c(O)c2O)C(=O)O[C@@H]1C(=O)O,355.03069,[M-H]-,20.0,val,O=C(O)C[C@H](C(=O)O)[C@H]1c2c(cc(O)c(O)c2O)C(=O)O[C@@H]1C(=O)O +453543,O=C(O)C[C@H](C(=O)O)[C@H]1c2c(cc(O)c(O)c2O)C(=O)O[C@@H]1C(=O)O,355.03069,[M-H]-,60.0,val,O=C(O)C[C@H](C(=O)O)[C@H]1c2c(cc(O)c(O)c2O)C(=O)O[C@@H]1C(=O)O +453544,O=C(O)C[C@H](C(=O)O)[C@H]1c2c(cc(O)c(O)c2O)C(=O)O[C@@H]1C(=O)O,355.03069,[M-H]-,30.0,val,O=C(O)C[C@H](C(=O)O)[C@H]1c2c(cc(O)c(O)c2O)C(=O)O[C@@H]1C(=O)O +453545,O=C(O)C[C@H](C(=O)O)[C@H]1c2c(cc(O)c(O)c2O)C(=O)O[C@@H]1C(=O)O,355.03069,[M-H]-,20.0,val,O=C(O)C[C@H](C(=O)O)[C@H]1c2c(cc(O)c(O)c2O)C(=O)O[C@@H]1C(=O)O +453546,O=C(O)C[C@H](C(=O)O)[C@H]1c2c(cc(O)c(O)c2O)C(=O)O[C@@H]1C(=O)O,355.03069,[M-H]-,30.0,val,O=C(O)C[C@H](C(=O)O)[C@H]1c2c(cc(O)c(O)c2O)C(=O)O[C@@H]1C(=O)O +453547,O=C(O)C[C@H](C(=O)O)[C@H]1c2c(cc(O)c(O)c2O)C(=O)O[C@@H]1C(=O)O,355.03069,[M-H]-,60.0,val,O=C(O)C[C@H](C(=O)O)[C@H]1c2c(cc(O)c(O)c2O)C(=O)O[C@@H]1C(=O)O +453548,O=C(O)C[C@H](C(=O)O)[C@H]1c2c(cc(O)c(O)c2O)C(=O)O[C@@H]1C(=O)O,355.03069,[M-H]-,20.0,val,O=C(O)C[C@H](C(=O)O)[C@H]1c2c(cc(O)c(O)c2O)C(=O)O[C@@H]1C(=O)O +453549,O=C(O)C[C@H](C(=O)O)[C@H]1c2c(cc(O)c(O)c2O)C(=O)O[C@@H]1C(=O)O,357.04524,[M+H]+,20.0,val,O=C(O)C[C@H](C(=O)O)[C@H]1c2c(cc(O)c(O)c2O)C(=O)O[C@@H]1C(=O)O +453550,O=C(O)C[C@H](C(=O)O)[C@H]1c2c(cc(O)c(O)c2O)C(=O)O[C@@H]1C(=O)O,357.04524,[M+H]+,20.0,val,O=C(O)C[C@H](C(=O)O)[C@H]1c2c(cc(O)c(O)c2O)C(=O)O[C@@H]1C(=O)O +453551,O=C(O)C[C@H](C(=O)O)[C@H]1c2c(cc(O)c(O)c2O)C(=O)O[C@@H]1C(=O)O,357.04524,[M+H]+,60.0,val,O=C(O)C[C@H](C(=O)O)[C@H]1c2c(cc(O)c(O)c2O)C(=O)O[C@@H]1C(=O)O +453552,O=C(O)C[C@H](C(=O)O)[C@H]1c2c(cc(O)c(O)c2O)C(=O)O[C@@H]1C(=O)O,357.04524,[M+H]+,15.0,val,O=C(O)C[C@H](C(=O)O)[C@H]1c2c(cc(O)c(O)c2O)C(=O)O[C@@H]1C(=O)O +453553,O=C(O)C[C@H](C(=O)O)[C@H]1c2c(cc(O)c(O)c2O)C(=O)O[C@@H]1C(=O)O,357.04524,[M+H]+,20.0,val,O=C(O)C[C@H](C(=O)O)[C@H]1c2c(cc(O)c(O)c2O)C(=O)O[C@@H]1C(=O)O +453554,CC1(O)Cc2c(CO1)c(=O)c1c(cc(O)c(O)c1C(=O)O)o2,307.04594,[M-H]-,20.0,val,CC1(O)Cc2oc3cc(O)c(O)c(C(=O)O)c3c(=O)c2CO1 +453555,CC1(O)Cc2c(CO1)c(=O)c1c(cc(O)c(O)c1C(=O)O)o2,307.04594,[M-H]-,20.0,val,CC1(O)Cc2oc3cc(O)c(O)c(C(=O)O)c3c(=O)c2CO1 +453556,CC1(O)Cc2c(CO1)c(=O)c1c(cc(O)c(O)c1C(=O)O)o2,307.04594,[M-H]-,60.0,val,CC1(O)Cc2oc3cc(O)c(O)c(C(=O)O)c3c(=O)c2CO1 +453557,CC1(O)Cc2c(CO1)c(=O)c1c(cc(O)c(O)c1C(=O)O)o2,307.04594,[M-H]-,30.0,val,CC1(O)Cc2oc3cc(O)c(O)c(C(=O)O)c3c(=O)c2CO1 +453558,CC1(O)Cc2c(CO1)c(=O)c1c(cc(O)c(O)c1C(=O)O)o2,307.04594,[M-H]-,20.0,val,CC1(O)Cc2oc3cc(O)c(O)c(C(=O)O)c3c(=O)c2CO1 +453559,CC1(O)Cc2c(CO1)c(=O)c1c(cc(O)c(O)c1C(=O)O)o2,291.04993,[M+H-H2O]+,20.0,val,CC1(O)Cc2oc3cc(O)c(O)c(C(=O)O)c3c(=O)c2CO1 +453560,CC1(O)Cc2c(CO1)c(=O)c1c(cc(O)c(O)c1C(=O)O)o2,291.04993,[M+H-H2O]+,20.0,val,CC1(O)Cc2oc3cc(O)c(O)c(C(=O)O)c3c(=O)c2CO1 +453561,CC1(O)Cc2c(CO1)c(=O)c1c(cc(O)c(O)c1C(=O)O)o2,291.04993,[M+H-H2O]+,60.0,val,CC1(O)Cc2oc3cc(O)c(O)c(C(=O)O)c3c(=O)c2CO1 +453562,CC1(O)Cc2c(CO1)c(=O)c1c(cc(O)c(O)c1C(=O)O)o2,291.04993,[M+H-H2O]+,30.0,val,CC1(O)Cc2oc3cc(O)c(O)c(C(=O)O)c3c(=O)c2CO1 +453563,CC1(O)Cc2c(CO1)c(=O)c1c(cc(O)c(O)c1C(=O)O)o2,291.04993,[M+H-H2O]+,20.0,val,CC1(O)Cc2oc3cc(O)c(O)c(C(=O)O)c3c(=O)c2CO1 +453564,O=C(CCSc1ccccn1)Nc1ccc(Br)cc1,334.98592,[M-H]-,20.0,val,O=C(CCSc1ccccn1)Nc1ccc(Br)cc1 +453565,O=C(CCSc1ccccn1)Nc1ccc(Br)cc1,334.98592,[M-H]-,20.0,val,O=C(CCSc1ccccn1)Nc1ccc(Br)cc1 +453566,O=C(CCSc1ccccn1)Nc1ccc(Br)cc1,334.98592,[M-H]-,60.0,val,O=C(CCSc1ccccn1)Nc1ccc(Br)cc1 +453567,O=C(CCSc1ccccn1)Nc1ccc(Br)cc1,334.98592,[M-H]-,15.0,val,O=C(CCSc1ccccn1)Nc1ccc(Br)cc1 +453568,O=C(CCSc1ccccn1)Nc1ccc(Br)cc1,334.98592,[M-H]-,20.0,val,O=C(CCSc1ccccn1)Nc1ccc(Br)cc1 +453569,O=C(CCSc1ccccn1)Nc1ccc(Br)cc1,380.9914,[M+FA]-,15.0,val,O=C(CCSc1ccccn1)Nc1ccc(Br)cc1 +453570,O=C(CCSc1ccccn1)Nc1ccc(Br)cc1,380.9914,[M+FA]-,15.0,val,O=C(CCSc1ccccn1)Nc1ccc(Br)cc1 +453571,O=C(CCSc1ccccn1)Nc1ccc(Br)cc1,380.9914,[M+FA]-,20.0,val,O=C(CCSc1ccccn1)Nc1ccc(Br)cc1 +453572,O=C(CCSc1ccccn1)Nc1ccc(Br)cc1,380.9914,[M+FA]-,60.0,val,O=C(CCSc1ccccn1)Nc1ccc(Br)cc1 +453573,O=C(CCSc1ccccn1)Nc1ccc(Br)cc1,380.9914,[M+FA]-,15.0,val,O=C(CCSc1ccccn1)Nc1ccc(Br)cc1 +453574,O=C(NCC1(c2ccsc2)CC1)c1cncc(Br)c1,380.9914,[M+FA]-,20.0,val,O=C(NCC1(c2ccsc2)CC1)c1cncc(Br)c1 +453575,O=C(NCC1(c2ccsc2)CC1)c1cncc(Br)c1,380.9914,[M+FA]-,20.0,val,O=C(NCC1(c2ccsc2)CC1)c1cncc(Br)c1 +453576,O=C(NCC1(c2ccsc2)CC1)c1cncc(Br)c1,380.9914,[M+FA]-,60.0,val,O=C(NCC1(c2ccsc2)CC1)c1cncc(Br)c1 +453577,O=C(NCC1(c2ccsc2)CC1)c1cncc(Br)c1,337.00047,[M+H]+,30.0,val,O=C(NCC1(c2ccsc2)CC1)c1cncc(Br)c1 +453578,O=C(NCC1(c2ccsc2)CC1)c1cncc(Br)c1,337.00047,[M+H]+,30.0,val,O=C(NCC1(c2ccsc2)CC1)c1cncc(Br)c1 +453579,O=C(NCC1(c2ccsc2)CC1)c1cncc(Br)c1,337.00047,[M+H]+,20.0,val,O=C(NCC1(c2ccsc2)CC1)c1cncc(Br)c1 +453580,O=C(NCC1(c2ccsc2)CC1)c1cncc(Br)c1,337.00047,[M+H]+,60.0,val,O=C(NCC1(c2ccsc2)CC1)c1cncc(Br)c1 +453581,O=C(NCC1(c2ccsc2)CC1)c1cncc(Br)c1,337.00047,[M+H]+,30.0,val,O=C(NCC1(c2ccsc2)CC1)c1cncc(Br)c1 +453582,Cc1cc(C)nc(SCC(=O)c2ccc(Br)cc2)n1,337.00047,[M+H]+,20.0,val,Cc1cc(C)nc(SCC(=O)c2ccc(Br)cc2)n1 +453583,Cc1cc(C)nc(SCC(=O)c2ccc(Br)cc2)n1,337.00047,[M+H]+,20.0,val,Cc1cc(C)nc(SCC(=O)c2ccc(Br)cc2)n1 +453584,Cc1cc(C)nc(SCC(=O)c2ccc(Br)cc2)n1,337.00047,[M+H]+,60.0,val,Cc1cc(C)nc(SCC(=O)c2ccc(Br)cc2)n1 +453585,Cc1cc(C)nc(SCC(=O)c2ccc(Br)cc2)n1,337.00047,[M+H]+,30.0,val,Cc1cc(C)nc(SCC(=O)c2ccc(Br)cc2)n1 +453586,Cc1cc(C)nc(SCC(=O)c2ccc(Br)cc2)n1,337.00047,[M+H]+,20.0,val,Cc1cc(C)nc(SCC(=O)c2ccc(Br)cc2)n1 +453587,Cc1cc(C)nc(SCC(=O)c2ccc(Br)cc2)n1,337.00047,[M+H]+,30.0,val,Cc1cc(C)nc(SCC(=O)c2ccc(Br)cc2)n1 +453588,Cc1cc(C)nc(SCC(=O)c2ccc(Br)cc2)n1,337.00047,[M+H]+,20.0,val,Cc1cc(C)nc(SCC(=O)c2ccc(Br)cc2)n1 +453589,Cc1cc(C)nc(SCC(=O)c2ccc(Br)cc2)n1,337.00047,[M+H]+,60.0,val,Cc1cc(C)nc(SCC(=O)c2ccc(Br)cc2)n1 +453590,O=C(CCSc1ccccn1)Nc1ccc(Br)cc1,337.00047,[M+H]+,20.0,val,O=C(CCSc1ccccn1)Nc1ccc(Br)cc1 +453591,O=C(CCSc1ccccn1)Nc1ccc(Br)cc1,337.00047,[M+H]+,20.0,val,O=C(CCSc1ccccn1)Nc1ccc(Br)cc1 +453592,O=C(CCSc1ccccn1)Nc1ccc(Br)cc1,337.00047,[M+H]+,60.0,val,O=C(CCSc1ccccn1)Nc1ccc(Br)cc1 +453593,O=C(CCSc1ccccn1)Nc1ccc(Br)cc1,337.00047,[M+H]+,15.0,val,O=C(CCSc1ccccn1)Nc1ccc(Br)cc1 +453594,O=C(CCSc1ccccn1)Nc1ccc(Br)cc1,337.00047,[M+H]+,20.0,val,O=C(CCSc1ccccn1)Nc1ccc(Br)cc1 +453595,O=C(C(O)c1cc(Cl)cc(Cl)c1)N1CCc2c(cn[nH]2)C1,324.03121,[M-H]-,20.0,val,O=C(C(O)c1cc(Cl)cc(Cl)c1)N1CCc2[nH]ncc2C1 +453596,O=C(C(O)c1cc(Cl)cc(Cl)c1)N1CCc2c(cn[nH]2)C1,324.03121,[M-H]-,20.0,val,O=C(C(O)c1cc(Cl)cc(Cl)c1)N1CCc2[nH]ncc2C1 +453597,O=C(C(O)c1cc(Cl)cc(Cl)c1)N1CCc2c(cn[nH]2)C1,324.03121,[M-H]-,60.0,val,O=C(C(O)c1cc(Cl)cc(Cl)c1)N1CCc2[nH]ncc2C1 +453598,O=C(C(O)c1cc(Cl)cc(Cl)c1)N1CCc2c(cn[nH]2)C1,324.03121,[M-H]-,30.0,val,O=C(C(O)c1cc(Cl)cc(Cl)c1)N1CCc2[nH]ncc2C1 +453599,O=C(C(O)c1cc(Cl)cc(Cl)c1)N1CCc2c(cn[nH]2)C1,324.03121,[M-H]-,20.0,val,O=C(C(O)c1cc(Cl)cc(Cl)c1)N1CCc2[nH]ncc2C1 +453600,COc1cnc(N(C)C(=O)Cc2c(Cl)cccc2Cl)nc1,326.04576,[M+H]+,20.0,val,COc1cnc(N(C)C(=O)Cc2c(Cl)cccc2Cl)nc1 +453601,COc1cnc(N(C)C(=O)Cc2c(Cl)cccc2Cl)nc1,326.04576,[M+H]+,20.0,val,COc1cnc(N(C)C(=O)Cc2c(Cl)cccc2Cl)nc1 +453602,COc1cnc(N(C)C(=O)Cc2c(Cl)cccc2Cl)nc1,326.04576,[M+H]+,30.0,val,COc1cnc(N(C)C(=O)Cc2c(Cl)cccc2Cl)nc1 +453603,COc1cnc(N(C)C(=O)Cc2c(Cl)cccc2Cl)nc1,326.04576,[M+H]+,60.0,val,COc1cnc(N(C)C(=O)Cc2c(Cl)cccc2Cl)nc1 +453604,COc1cnc(N(C)C(=O)Cc2c(Cl)cccc2Cl)nc1,326.04576,[M+H]+,15.0,val,COc1cnc(N(C)C(=O)Cc2c(Cl)cccc2Cl)nc1 +453605,COc1cnc(N(C)C(=O)Cc2c(Cl)cccc2Cl)nc1,326.04576,[M+H]+,20.0,val,COc1cnc(N(C)C(=O)Cc2c(Cl)cccc2Cl)nc1 +453606,COc1cnc(N(C)C(=O)Cc2c(Cl)cccc2Cl)nc1,326.04576,[M+H]+,60.0,val,COc1cnc(N(C)C(=O)Cc2c(Cl)cccc2Cl)nc1 +453607,COc1cnc(N(C)C(=O)Cc2c(Cl)cccc2Cl)nc1,326.04576,[M+H]+,20.0,val,COc1cnc(N(C)C(=O)Cc2c(Cl)cccc2Cl)nc1 +453608,O=C(C(O)c1cc(Cl)cc(Cl)c1)N1CCc2c(cn[nH]2)C1,326.04576,[M+H]+,20.0,val,O=C(C(O)c1cc(Cl)cc(Cl)c1)N1CCc2[nH]ncc2C1 +453609,O=C(C(O)c1cc(Cl)cc(Cl)c1)N1CCc2c(cn[nH]2)C1,326.04576,[M+H]+,20.0,val,O=C(C(O)c1cc(Cl)cc(Cl)c1)N1CCc2[nH]ncc2C1 +453610,O=C(C(O)c1cc(Cl)cc(Cl)c1)N1CCc2c(cn[nH]2)C1,326.04576,[M+H]+,60.0,val,O=C(C(O)c1cc(Cl)cc(Cl)c1)N1CCc2[nH]ncc2C1 +453611,O=C(C(O)c1cc(Cl)cc(Cl)c1)N1CCc2c(cn[nH]2)C1,326.04576,[M+H]+,30.0,val,O=C(C(O)c1cc(Cl)cc(Cl)c1)N1CCc2[nH]ncc2C1 +453612,O=C(C(O)c1cc(Cl)cc(Cl)c1)N1CCc2c(cn[nH]2)C1,326.04576,[M+H]+,20.0,val,O=C(C(O)c1cc(Cl)cc(Cl)c1)N1CCc2[nH]ncc2C1 +453613,Cc1cc(C)nc(NC(=O)COc2ccc(Cl)cc2Cl)n1,326.04576,[M+H]+,20.0,val,Cc1cc(C)nc(NC(=O)COc2ccc(Cl)cc2Cl)n1 +453614,Cc1cc(C)nc(NC(=O)COc2ccc(Cl)cc2Cl)n1,326.04576,[M+H]+,20.0,val,Cc1cc(C)nc(NC(=O)COc2ccc(Cl)cc2Cl)n1 +453615,Cc1cc(C)nc(NC(=O)COc2ccc(Cl)cc2Cl)n1,326.04576,[M+H]+,60.0,val,Cc1cc(C)nc(NC(=O)COc2ccc(Cl)cc2Cl)n1 +453616,Cc1cc(C)nc(NC(=O)COc2ccc(Cl)cc2Cl)n1,326.04576,[M+H]+,30.0,val,Cc1cc(C)nc(NC(=O)COc2ccc(Cl)cc2Cl)n1 +453617,Cc1cc(C)nc(NC(=O)COc2ccc(Cl)cc2Cl)n1,326.04576,[M+H]+,20.0,val,Cc1cc(C)nc(NC(=O)COc2ccc(Cl)cc2Cl)n1 +453618,O=C(O)C1CC=CCC1C(=O)Nc1c(Cl)ccc(Cl)c1,312.01997,[M-H]-,20.0,val,O=C(O)C1CC=CCC1C(=O)Nc1cc(Cl)ccc1Cl +453619,O=C(O)C1CC=CCC1C(=O)Nc1c(Cl)ccc(Cl)c1,312.01997,[M-H]-,20.0,val,O=C(O)C1CC=CCC1C(=O)Nc1cc(Cl)ccc1Cl +453620,O=C(O)C1CC=CCC1C(=O)Nc1c(Cl)ccc(Cl)c1,312.01997,[M-H]-,60.0,val,O=C(O)C1CC=CCC1C(=O)Nc1cc(Cl)ccc1Cl +453621,O=C(O)C1CC=CCC1C(=O)Nc1c(Cl)ccc(Cl)c1,312.01997,[M-H]-,15.0,val,O=C(O)C1CC=CCC1C(=O)Nc1cc(Cl)ccc1Cl +453622,O=C(O)C1CC=CCC1C(=O)Nc1c(Cl)ccc(Cl)c1,312.01997,[M-H]-,20.0,val,O=C(O)C1CC=CCC1C(=O)Nc1cc(Cl)ccc1Cl +453623,O=C(O)C1CC=CCC1C(=O)Nc1c(Cl)ccc(Cl)c1,314.03452,[M+H]+,20.0,val,O=C(O)C1CC=CCC1C(=O)Nc1cc(Cl)ccc1Cl +453624,O=C(O)C1CC=CCC1C(=O)Nc1c(Cl)ccc(Cl)c1,314.03452,[M+H]+,20.0,val,O=C(O)C1CC=CCC1C(=O)Nc1cc(Cl)ccc1Cl +453625,O=C(O)C1CC=CCC1C(=O)Nc1c(Cl)ccc(Cl)c1,314.03452,[M+H]+,60.0,val,O=C(O)C1CC=CCC1C(=O)Nc1cc(Cl)ccc1Cl +453626,O=C(O)C1CC=CCC1C(=O)Nc1c(Cl)ccc(Cl)c1,314.03452,[M+H]+,15.0,val,O=C(O)C1CC=CCC1C(=O)Nc1cc(Cl)ccc1Cl +453627,O=C(O)C1CC=CCC1C(=O)Nc1c(Cl)ccc(Cl)c1,314.03452,[M+H]+,20.0,val,O=C(O)C1CC=CCC1C(=O)Nc1cc(Cl)ccc1Cl +453628,O=C(O)C1CC=CCC1C(=O)Nc1cc(Cl)ccc1Cl,312.01997,[M-H]-,20.0,val,O=C(O)C1CC=CCC1C(=O)Nc1cc(Cl)ccc1Cl +453629,O=C(O)C1CC=CCC1C(=O)Nc1cc(Cl)ccc1Cl,312.01997,[M-H]-,20.0,val,O=C(O)C1CC=CCC1C(=O)Nc1cc(Cl)ccc1Cl +453630,O=C(O)C1CC=CCC1C(=O)Nc1cc(Cl)ccc1Cl,312.01997,[M-H]-,60.0,val,O=C(O)C1CC=CCC1C(=O)Nc1cc(Cl)ccc1Cl +453631,O=C(O)C1CC=CCC1C(=O)Nc1cc(Cl)ccc1Cl,312.01997,[M-H]-,30.0,val,O=C(O)C1CC=CCC1C(=O)Nc1cc(Cl)ccc1Cl +453632,O=C(O)C1CC=CCC1C(=O)Nc1cc(Cl)ccc1Cl,312.01997,[M-H]-,20.0,val,O=C(O)C1CC=CCC1C(=O)Nc1cc(Cl)ccc1Cl +453633,O=C(O)C1CC=CCC1C(=O)Nc1cc(Cl)ccc1Cl,314.03452,[M+H]+,20.0,val,O=C(O)C1CC=CCC1C(=O)Nc1cc(Cl)ccc1Cl +453634,O=C(O)C1CC=CCC1C(=O)Nc1cc(Cl)ccc1Cl,314.03452,[M+H]+,20.0,val,O=C(O)C1CC=CCC1C(=O)Nc1cc(Cl)ccc1Cl +453635,O=C(O)C1CC=CCC1C(=O)Nc1cc(Cl)ccc1Cl,314.03452,[M+H]+,60.0,val,O=C(O)C1CC=CCC1C(=O)Nc1cc(Cl)ccc1Cl +453636,O=C(O)C1CC=CCC1C(=O)Nc1cc(Cl)ccc1Cl,314.03452,[M+H]+,30.0,val,O=C(O)C1CC=CCC1C(=O)Nc1cc(Cl)ccc1Cl +453637,O=C(O)C1CC=CCC1C(=O)Nc1cc(Cl)ccc1Cl,314.03452,[M+H]+,20.0,val,O=C(O)C1CC=CCC1C(=O)Nc1cc(Cl)ccc1Cl +453638,FC(F)c1nc2ccccc2c(N2CCOC(C(F)F)C2)n1,316.10675,[M+H]+,20.0,val,FC(F)c1nc(N2CCOC(C(F)F)C2)c2ccccc2n1 +453639,FC(F)c1nc2ccccc2c(N2CCOC(C(F)F)C2)n1,316.10675,[M+H]+,20.0,val,FC(F)c1nc(N2CCOC(C(F)F)C2)c2ccccc2n1 +453640,FC(F)c1nc2ccccc2c(N2CCOC(C(F)F)C2)n1,316.10675,[M+H]+,60.0,val,FC(F)c1nc(N2CCOC(C(F)F)C2)c2ccccc2n1 +453641,FC(F)c1nc2ccccc2c(N2CCOC(C(F)F)C2)n1,316.10675,[M+H]+,20.0,val,FC(F)c1nc(N2CCOC(C(F)F)C2)c2ccccc2n1 +453642,FC(F)c1nc2ccccc2c(N2CCOC(C(F)F)C2)n1,316.10675,[M+H]+,60.0,val,FC(F)c1nc(N2CCOC(C(F)F)C2)c2ccccc2n1 +453643,FC(F)c1nc2ccccc2c(N2CCOC(C(F)F)C2)n1,316.10675,[M+H]+,20.0,val,FC(F)c1nc(N2CCOC(C(F)F)C2)c2ccccc2n1 +453644,CN1c2ccc(NC(=O)c3cncc(F)c3)cc2N(C)S1(=O)=O,335.06196,[M-H]-,20.0,val,CN1c2ccc(NC(=O)c3cncc(F)c3)cc2N(C)S1(=O)=O +453645,CN1c2ccc(NC(=O)c3cncc(F)c3)cc2N(C)S1(=O)=O,335.06196,[M-H]-,20.0,val,CN1c2ccc(NC(=O)c3cncc(F)c3)cc2N(C)S1(=O)=O +453646,CN1c2ccc(NC(=O)c3cncc(F)c3)cc2N(C)S1(=O)=O,335.06196,[M-H]-,60.0,val,CN1c2ccc(NC(=O)c3cncc(F)c3)cc2N(C)S1(=O)=O +453647,CN1c2ccc(NC(=O)c3cncc(F)c3)cc2N(C)S1(=O)=O,335.06196,[M-H]-,15.0,val,CN1c2ccc(NC(=O)c3cncc(F)c3)cc2N(C)S1(=O)=O +453648,CN1c2ccc(NC(=O)c3cncc(F)c3)cc2N(C)S1(=O)=O,335.06196,[M-H]-,20.0,val,CN1c2ccc(NC(=O)c3cncc(F)c3)cc2N(C)S1(=O)=O +453649,CN1c2ccc(NC(=O)c3cncc(F)c3)cc2N(C)S1(=O)=O,335.06196,[M-H]-,20.0,val,CN1c2ccc(NC(=O)c3cncc(F)c3)cc2N(C)S1(=O)=O +453650,CN1c2ccc(NC(=O)c3cncc(F)c3)cc2N(C)S1(=O)=O,335.06196,[M-H]-,15.0,val,CN1c2ccc(NC(=O)c3cncc(F)c3)cc2N(C)S1(=O)=O +453651,CN1c2ccc(NC(=O)c3cncc(F)c3)cc2N(C)S1(=O)=O,335.06196,[M-H]-,60.0,val,CN1c2ccc(NC(=O)c3cncc(F)c3)cc2N(C)S1(=O)=O +453652,CN1c2ccc(NC(=O)c3cncc(F)c3)cc2N(C)S1(=O)=O,371.03864,[M+Cl]-,20.0,val,CN1c2ccc(NC(=O)c3cncc(F)c3)cc2N(C)S1(=O)=O +453653,CN1c2ccc(NC(=O)c3cncc(F)c3)cc2N(C)S1(=O)=O,371.03864,[M+Cl]-,20.0,val,CN1c2ccc(NC(=O)c3cncc(F)c3)cc2N(C)S1(=O)=O +453654,CN1c2ccc(NC(=O)c3cncc(F)c3)cc2N(C)S1(=O)=O,371.03864,[M+Cl]-,60.0,val,CN1c2ccc(NC(=O)c3cncc(F)c3)cc2N(C)S1(=O)=O +453655,CN1c2ccc(NC(=O)c3cncc(F)c3)cc2N(C)S1(=O)=O,371.03864,[M+Cl]-,15.0,val,CN1c2ccc(NC(=O)c3cncc(F)c3)cc2N(C)S1(=O)=O +453656,CN1c2ccc(NC(=O)c3cncc(F)c3)cc2N(C)S1(=O)=O,371.03864,[M+Cl]-,20.0,val,CN1c2ccc(NC(=O)c3cncc(F)c3)cc2N(C)S1(=O)=O +453657,CN1c2ccc(NC(=O)c3cncc(F)c3)cc2N(C)S1(=O)=O,337.07651,[M+H]+,20.0,val,CN1c2ccc(NC(=O)c3cncc(F)c3)cc2N(C)S1(=O)=O +453658,CN1c2ccc(NC(=O)c3cncc(F)c3)cc2N(C)S1(=O)=O,337.07651,[M+H]+,20.0,val,CN1c2ccc(NC(=O)c3cncc(F)c3)cc2N(C)S1(=O)=O +453659,CN1c2ccc(NC(=O)c3cncc(F)c3)cc2N(C)S1(=O)=O,337.07651,[M+H]+,60.0,val,CN1c2ccc(NC(=O)c3cncc(F)c3)cc2N(C)S1(=O)=O +453660,CN1c2ccc(NC(=O)c3cncc(F)c3)cc2N(C)S1(=O)=O,337.07651,[M+H]+,15.0,val,CN1c2ccc(NC(=O)c3cncc(F)c3)cc2N(C)S1(=O)=O +453661,CN1c2ccc(NC(=O)c3cncc(F)c3)cc2N(C)S1(=O)=O,337.07651,[M+H]+,20.0,val,CN1c2ccc(NC(=O)c3cncc(F)c3)cc2N(C)S1(=O)=O +453662,CC(=O)N1CC(C#N)C2(C1)C(=O)Nc1ccccc12,254.0935,[M-H]-,20.0,val,CC(=O)N1CC(C#N)C2(C1)C(=O)Nc1ccccc12 +453663,CC(=O)N1CC(C#N)C2(C1)C(=O)Nc1ccccc12,254.0935,[M-H]-,20.0,val,CC(=O)N1CC(C#N)C2(C1)C(=O)Nc1ccccc12 +453664,CC(=O)N1CC(C#N)C2(C1)C(=O)Nc1ccccc12,254.0935,[M-H]-,60.0,val,CC(=O)N1CC(C#N)C2(C1)C(=O)Nc1ccccc12 +453665,CC(=O)N1CC(C#N)C2(C1)C(=O)Nc1ccccc12,254.0935,[M-H]-,30.0,val,CC(=O)N1CC(C#N)C2(C1)C(=O)Nc1ccccc12 +453666,CC(=O)N1CC(C#N)C2(C1)C(=O)Nc1ccccc12,254.0935,[M-H]-,20.0,val,CC(=O)N1CC(C#N)C2(C1)C(=O)Nc1ccccc12 +453667,CC(=O)N1CC(C#N)C2(C1)C(=O)Nc1ccccc12,256.10805,[M+H]+,20.0,val,CC(=O)N1CC(C#N)C2(C1)C(=O)Nc1ccccc12 +453668,CC(=O)N1CC(C#N)C2(C1)C(=O)Nc1ccccc12,256.10805,[M+H]+,20.0,val,CC(=O)N1CC(C#N)C2(C1)C(=O)Nc1ccccc12 +453669,CC(=O)N1CC(C#N)C2(C1)C(=O)Nc1ccccc12,256.10805,[M+H]+,60.0,val,CC(=O)N1CC(C#N)C2(C1)C(=O)Nc1ccccc12 +453670,CC(=O)N1CC(C#N)C2(C1)C(=O)Nc1ccccc12,256.10805,[M+H]+,30.0,val,CC(=O)N1CC(C#N)C2(C1)C(=O)Nc1ccccc12 +453671,CC(=O)N1CC(C#N)C2(C1)C(=O)Nc1ccccc12,256.10805,[M+H]+,20.0,val,CC(=O)N1CC(C#N)C2(C1)C(=O)Nc1ccccc12 +453672,O=C(O)C1CC2CCC1N2C(=O)c1c2sccc2ncn1,302.06049,[M-H]-,20.0,val,O=C(O)C1CC2CCC1N2C(=O)c1ncnc2ccsc12 +453673,O=C(O)C1CC2CCC1N2C(=O)c1c2sccc2ncn1,302.06049,[M-H]-,20.0,val,O=C(O)C1CC2CCC1N2C(=O)c1ncnc2ccsc12 +453674,O=C(O)C1CC2CCC1N2C(=O)c1c2sccc2ncn1,302.06049,[M-H]-,60.0,val,O=C(O)C1CC2CCC1N2C(=O)c1ncnc2ccsc12 +453675,O=C(O)C1CC2CCC1N2C(=O)c1c2sccc2ncn1,302.06049,[M-H]-,30.0,val,O=C(O)C1CC2CCC1N2C(=O)c1ncnc2ccsc12 +453676,O=C(O)C1CC2CCC1N2C(=O)c1c2sccc2ncn1,302.06049,[M-H]-,20.0,val,O=C(O)C1CC2CCC1N2C(=O)c1ncnc2ccsc12 +453677,O=C(O)C1CC2CCC1N2C(=O)c1c2sccc2ncn1,302.06049,[M-H]-,60.0,val,O=C(O)C1CC2CCC1N2C(=O)c1ncnc2ccsc12 +453678,O=C(O)C1CC2CCC1N2C(=O)c1c2sccc2ncn1,302.06049,[M-H]-,30.0,val,O=C(O)C1CC2CCC1N2C(=O)c1ncnc2ccsc12 +453679,O=C(O)C1CC2CCC1N2C(=O)c1c2sccc2ncn1,302.06049,[M-H]-,20.0,val,O=C(O)C1CC2CCC1N2C(=O)c1ncnc2ccsc12 +453680,O=C(O)C1CC2CCC1N2C(=O)c1c2sccc2ncn1,304.07504,[M+H]+,20.0,val,O=C(O)C1CC2CCC1N2C(=O)c1ncnc2ccsc12 +453681,O=C(O)C1CC2CCC1N2C(=O)c1c2sccc2ncn1,304.07504,[M+H]+,20.0,val,O=C(O)C1CC2CCC1N2C(=O)c1ncnc2ccsc12 +453682,O=C(O)C1CC2CCC1N2C(=O)c1c2sccc2ncn1,304.07504,[M+H]+,60.0,val,O=C(O)C1CC2CCC1N2C(=O)c1ncnc2ccsc12 +453683,O=C(O)C1CC2CCC1N2C(=O)c1c2sccc2ncn1,304.07504,[M+H]+,30.0,val,O=C(O)C1CC2CCC1N2C(=O)c1ncnc2ccsc12 +453684,O=C(O)C1CC2CCC1N2C(=O)c1c2sccc2ncn1,304.07504,[M+H]+,20.0,val,O=C(O)C1CC2CCC1N2C(=O)c1ncnc2ccsc12 +453685,O=C(c1cc2nccnc2cc1)N1CC2CC1CS2(=O)=O,304.07504,[M+H]+,20.0,val,O=C(c1ccc2nccnc2c1)N1CC2CC1CS2(=O)=O +453686,O=C(c1cc2nccnc2cc1)N1CC2CC1CS2(=O)=O,304.07504,[M+H]+,20.0,val,O=C(c1ccc2nccnc2c1)N1CC2CC1CS2(=O)=O +453687,O=C(c1cc2nccnc2cc1)N1CC2CC1CS2(=O)=O,304.07504,[M+H]+,60.0,val,O=C(c1ccc2nccnc2c1)N1CC2CC1CS2(=O)=O +453688,O=C(c1cc2nccnc2cc1)N1CC2CC1CS2(=O)=O,304.07504,[M+H]+,30.0,val,O=C(c1ccc2nccnc2c1)N1CC2CC1CS2(=O)=O +453689,O=C(c1cc2nccnc2cc1)N1CC2CC1CS2(=O)=O,304.07504,[M+H]+,20.0,val,O=C(c1ccc2nccnc2c1)N1CC2CC1CS2(=O)=O +453690,COc1ccccc1NS(=O)(=O)c1c[nH]c2ncccc12,302.06049,[M-H]-,20.0,val,COc1ccccc1NS(=O)(=O)c1c[nH]c2ncccc12 +453691,COc1ccccc1NS(=O)(=O)c1c[nH]c2ncccc12,302.06049,[M-H]-,20.0,val,COc1ccccc1NS(=O)(=O)c1c[nH]c2ncccc12 +453692,COc1ccccc1NS(=O)(=O)c1c[nH]c2ncccc12,302.06049,[M-H]-,60.0,val,COc1ccccc1NS(=O)(=O)c1c[nH]c2ncccc12 +453693,COc1ccccc1NS(=O)(=O)c1c[nH]c2ncccc12,302.06049,[M-H]-,30.0,val,COc1ccccc1NS(=O)(=O)c1c[nH]c2ncccc12 +453694,COc1ccccc1NS(=O)(=O)c1c[nH]c2ncccc12,302.06049,[M-H]-,20.0,val,COc1ccccc1NS(=O)(=O)c1c[nH]c2ncccc12 +453695,COc1ccccc1NS(=O)(=O)c1c[nH]c2ncccc12,302.06049,[M-H]-,30.0,val,COc1ccccc1NS(=O)(=O)c1c[nH]c2ncccc12 +453696,COc1ccccc1NS(=O)(=O)c1c[nH]c2ncccc12,302.06049,[M-H]-,20.0,val,COc1ccccc1NS(=O)(=O)c1c[nH]c2ncccc12 +453697,COc1ccccc1NS(=O)(=O)c1c[nH]c2ncccc12,302.06049,[M-H]-,60.0,val,COc1ccccc1NS(=O)(=O)c1c[nH]c2ncccc12 +453698,COc1ccccc1NS(=O)(=O)c1c[nH]c2ncccc12,304.07504,[M+H]+,20.0,val,COc1ccccc1NS(=O)(=O)c1c[nH]c2ncccc12 +453699,COc1ccccc1NS(=O)(=O)c1c[nH]c2ncccc12,304.07504,[M+H]+,20.0,val,COc1ccccc1NS(=O)(=O)c1c[nH]c2ncccc12 +453700,COc1ccccc1NS(=O)(=O)c1c[nH]c2ncccc12,304.07504,[M+H]+,45.0,val,COc1ccccc1NS(=O)(=O)c1c[nH]c2ncccc12 +453701,COc1ccccc1NS(=O)(=O)c1c[nH]c2ncccc12,304.07504,[M+H]+,60.0,val,COc1ccccc1NS(=O)(=O)c1c[nH]c2ncccc12 +453702,COc1ccccc1NS(=O)(=O)c1c[nH]c2ncccc12,304.07504,[M+H]+,20.0,val,COc1ccccc1NS(=O)(=O)c1c[nH]c2ncccc12 +453703,COc1ccccc1NS(=O)(=O)c1c[nH]c2ncccc12,304.07504,[M+H]+,45.0,val,COc1ccccc1NS(=O)(=O)c1c[nH]c2ncccc12 +453704,COc1ccccc1NS(=O)(=O)c1c[nH]c2ncccc12,304.07504,[M+H]+,60.0,val,COc1ccccc1NS(=O)(=O)c1c[nH]c2ncccc12 +453705,COc1ccccc1NS(=O)(=O)c1c[nH]c2ncccc12,304.07504,[M+H]+,20.0,val,COc1ccccc1NS(=O)(=O)c1c[nH]c2ncccc12 +453706,Cc1nc(SCC2=NNC(=O)c3ccccc3O2)oc1C,304.07504,[M+H]+,20.0,val,Cc1nc(SCC2=NNC(=O)c3ccccc3O2)oc1C +453707,Cc1nc(SCC2=NNC(=O)c3ccccc3O2)oc1C,304.07504,[M+H]+,20.0,val,Cc1nc(SCC2=NNC(=O)c3ccccc3O2)oc1C +453708,Cc1nc(SCC2=NNC(=O)c3ccccc3O2)oc1C,304.07504,[M+H]+,60.0,val,Cc1nc(SCC2=NNC(=O)c3ccccc3O2)oc1C +453709,Cc1nc(SCC2=NNC(=O)c3ccccc3O2)oc1C,304.07504,[M+H]+,30.0,val,Cc1nc(SCC2=NNC(=O)c3ccccc3O2)oc1C +453710,Cc1nc(SCC2=NNC(=O)c3ccccc3O2)oc1C,304.07504,[M+H]+,20.0,val,Cc1nc(SCC2=NNC(=O)c3ccccc3O2)oc1C +453711,COc1c(OC)cc(/C=C/c2c([N+](=O)[O-])c(=O)[nH]c(=O)[nH]2)cc1,318.07316,[M-H]-,20.0,val,COc1ccc(/C=C/c2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])cc1OC +453712,COc1c(OC)cc(/C=C/c2c([N+](=O)[O-])c(=O)[nH]c(=O)[nH]2)cc1,318.07316,[M-H]-,20.0,val,COc1ccc(/C=C/c2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])cc1OC +453713,COc1c(OC)cc(/C=C/c2c([N+](=O)[O-])c(=O)[nH]c(=O)[nH]2)cc1,318.07316,[M-H]-,60.0,val,COc1ccc(/C=C/c2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])cc1OC +453714,COc1c(OC)cc(/C=C/c2c([N+](=O)[O-])c(=O)[nH]c(=O)[nH]2)cc1,318.07316,[M-H]-,30.0,val,COc1ccc(/C=C/c2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])cc1OC +453715,COc1c(OC)cc(/C=C/c2c([N+](=O)[O-])c(=O)[nH]c(=O)[nH]2)cc1,318.07316,[M-H]-,20.0,val,COc1ccc(/C=C/c2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])cc1OC +453716,CC1c2c(CCN1c1ncc(C#N)cc1)scc2,256.09029,[M+H]+,20.0,val,CC1c2ccsc2CCN1c1ccc(C#N)cn1 +453717,CC1c2c(CCN1c1ncc(C#N)cc1)scc2,256.09029,[M+H]+,20.0,val,CC1c2ccsc2CCN1c1ccc(C#N)cn1 +453718,CC1c2c(CCN1c1ncc(C#N)cc1)scc2,256.09029,[M+H]+,60.0,val,CC1c2ccsc2CCN1c1ccc(C#N)cn1 +453719,CC1c2c(CCN1c1ncc(C#N)cc1)scc2,256.09029,[M+H]+,30.0,val,CC1c2ccsc2CCN1c1ccc(C#N)cn1 +453720,CC1c2c(CCN1c1ncc(C#N)cc1)scc2,256.09029,[M+H]+,20.0,val,CC1c2ccsc2CCN1c1ccc(C#N)cn1 +453721,CC1c2c(CCN1c1ncc(C#N)cc1)scc2,256.09029,[M+H]+,60.0,val,CC1c2ccsc2CCN1c1ccc(C#N)cn1 +453722,CC1c2c(CCN1c1ncc(C#N)cc1)scc2,256.09029,[M+H]+,30.0,val,CC1c2ccsc2CCN1c1ccc(C#N)cn1 +453723,CC1c2c(CCN1c1ncc(C#N)cc1)scc2,256.09029,[M+H]+,20.0,val,CC1c2ccsc2CCN1c1ccc(C#N)cn1 +453724,Cc1c(C)cc(-n2cc(C(=O)O)ccc2=O)cc1,242.08227,[M-H]-,20.0,val,Cc1ccc(-n2cc(C(=O)O)ccc2=O)cc1C +453725,Cc1c(C)cc(-n2cc(C(=O)O)ccc2=O)cc1,242.08227,[M-H]-,20.0,val,Cc1ccc(-n2cc(C(=O)O)ccc2=O)cc1C +453726,Cc1c(C)cc(-n2cc(C(=O)O)ccc2=O)cc1,242.08227,[M-H]-,60.0,val,Cc1ccc(-n2cc(C(=O)O)ccc2=O)cc1C +453727,Cc1c(C)cc(-n2cc(C(=O)O)ccc2=O)cc1,242.08227,[M-H]-,30.0,val,Cc1ccc(-n2cc(C(=O)O)ccc2=O)cc1C +453728,Cc1c(C)cc(-n2cc(C(=O)O)ccc2=O)cc1,242.08227,[M-H]-,20.0,val,Cc1ccc(-n2cc(C(=O)O)ccc2=O)cc1C +453729,Cc1c(C)cc(-n2cc(C(=O)O)ccc2=O)cc1,242.08227,[M-H]-,60.0,val,Cc1ccc(-n2cc(C(=O)O)ccc2=O)cc1C +453730,Cc1c(C)cc(-n2cc(C(=O)O)ccc2=O)cc1,242.08227,[M-H]-,30.0,val,Cc1ccc(-n2cc(C(=O)O)ccc2=O)cc1C +453731,Cc1c(C)cc(-n2cc(C(=O)O)ccc2=O)cc1,242.08227,[M-H]-,20.0,val,Cc1ccc(-n2cc(C(=O)O)ccc2=O)cc1C +453732,Cc1cc(=O)n(-c2ccccc2)c(C)c1C(=O)O,242.08227,[M-H]-,20.0,val,Cc1cc(=O)n(-c2ccccc2)c(C)c1C(=O)O +453733,Cc1cc(=O)n(-c2ccccc2)c(C)c1C(=O)O,242.08227,[M-H]-,20.0,val,Cc1cc(=O)n(-c2ccccc2)c(C)c1C(=O)O +453734,Cc1cc(=O)n(-c2ccccc2)c(C)c1C(=O)O,242.08227,[M-H]-,60.0,val,Cc1cc(=O)n(-c2ccccc2)c(C)c1C(=O)O +453735,Cc1cc(=O)n(-c2ccccc2)c(C)c1C(=O)O,242.08227,[M-H]-,15.0,val,Cc1cc(=O)n(-c2ccccc2)c(C)c1C(=O)O +453736,Cc1cc(=O)n(-c2ccccc2)c(C)c1C(=O)O,242.08227,[M-H]-,20.0,val,Cc1cc(=O)n(-c2ccccc2)c(C)c1C(=O)O +453737,Cc1cc(=O)n(-c2ccccc2)c(C)c1C(=O)O,242.08227,[M-H]-,60.0,val,Cc1cc(=O)n(-c2ccccc2)c(C)c1C(=O)O +453738,Cc1cc(=O)n(-c2ccccc2)c(C)c1C(=O)O,242.08227,[M-H]-,15.0,val,Cc1cc(=O)n(-c2ccccc2)c(C)c1C(=O)O +453739,Cc1cc(=O)n(-c2ccccc2)c(C)c1C(=O)O,242.08227,[M-H]-,20.0,val,Cc1cc(=O)n(-c2ccccc2)c(C)c1C(=O)O +453740,Cc1c(C)cc(-n2cc(C(=O)O)ccc2=O)cc1,244.09682,[M+H]+,20.0,val,Cc1ccc(-n2cc(C(=O)O)ccc2=O)cc1C +453741,Cc1c(C)cc(-n2cc(C(=O)O)ccc2=O)cc1,244.09682,[M+H]+,20.0,val,Cc1ccc(-n2cc(C(=O)O)ccc2=O)cc1C +453742,Cc1c(C)cc(-n2cc(C(=O)O)ccc2=O)cc1,244.09682,[M+H]+,60.0,val,Cc1ccc(-n2cc(C(=O)O)ccc2=O)cc1C +453743,Cc1c(C)cc(-n2cc(C(=O)O)ccc2=O)cc1,244.09682,[M+H]+,20.0,val,Cc1ccc(-n2cc(C(=O)O)ccc2=O)cc1C +453744,Cc1c(C)cc(-n2cc(C(=O)O)ccc2=O)cc1,244.09682,[M+H]+,45.0,val,Cc1ccc(-n2cc(C(=O)O)ccc2=O)cc1C +453745,Cc1c(C)cc(-n2cc(C(=O)O)ccc2=O)cc1,244.09682,[M+H]+,60.0,val,Cc1ccc(-n2cc(C(=O)O)ccc2=O)cc1C +453746,Cc1c(C)cc(-n2cc(C(=O)O)ccc2=O)cc1,244.09682,[M+H]+,20.0,val,Cc1ccc(-n2cc(C(=O)O)ccc2=O)cc1C +453747,Cc1c(C)cc(-n2cc(C(=O)O)ccc2=O)cc1,244.09682,[M+H]+,45.0,val,Cc1ccc(-n2cc(C(=O)O)ccc2=O)cc1C +453748,Cc1cc(=O)n(-c2ccccc2)c(C)c1C(=O)O,244.09682,[M+H]+,20.0,val,Cc1cc(=O)n(-c2ccccc2)c(C)c1C(=O)O +453749,Cc1cc(=O)n(-c2ccccc2)c(C)c1C(=O)O,244.09682,[M+H]+,20.0,val,Cc1cc(=O)n(-c2ccccc2)c(C)c1C(=O)O +453750,Cc1cc(=O)n(-c2ccccc2)c(C)c1C(=O)O,244.09682,[M+H]+,60.0,val,Cc1cc(=O)n(-c2ccccc2)c(C)c1C(=O)O +453751,Cc1cc(=O)n(-c2ccccc2)c(C)c1C(=O)O,244.09682,[M+H]+,20.0,val,Cc1cc(=O)n(-c2ccccc2)c(C)c1C(=O)O +453752,Cc1cc(=O)n(-c2ccccc2)c(C)c1C(=O)O,244.09682,[M+H]+,45.0,val,Cc1cc(=O)n(-c2ccccc2)c(C)c1C(=O)O +453753,Cc1cc(=O)n(-c2ccccc2)c(C)c1C(=O)O,244.09682,[M+H]+,60.0,val,Cc1cc(=O)n(-c2ccccc2)c(C)c1C(=O)O +453754,Cc1cc(=O)n(-c2ccccc2)c(C)c1C(=O)O,244.09682,[M+H]+,20.0,val,Cc1cc(=O)n(-c2ccccc2)c(C)c1C(=O)O +453755,Cc1cc(=O)n(-c2ccccc2)c(C)c1C(=O)O,244.09682,[M+H]+,45.0,val,Cc1cc(=O)n(-c2ccccc2)c(C)c1C(=O)O +453756,Cc1cc(Cn2cccc(C(=O)O)c2=O)ccc1,244.09682,[M+H]+,20.0,val,Cc1cccc(Cn2cccc(C(=O)O)c2=O)c1 +453757,Cc1cc(Cn2cccc(C(=O)O)c2=O)ccc1,244.09682,[M+H]+,20.0,val,Cc1cccc(Cn2cccc(C(=O)O)c2=O)c1 +453758,Cc1cc(Cn2cccc(C(=O)O)c2=O)ccc1,244.09682,[M+H]+,60.0,val,Cc1cccc(Cn2cccc(C(=O)O)c2=O)c1 +453759,Cc1cc(Cn2cccc(C(=O)O)c2=O)ccc1,244.09682,[M+H]+,30.0,val,Cc1cccc(Cn2cccc(C(=O)O)c2=O)c1 +453760,Cc1cc(Cn2cccc(C(=O)O)c2=O)ccc1,244.09682,[M+H]+,20.0,val,Cc1cccc(Cn2cccc(C(=O)O)c2=O)c1 +453761,Cc1cc(Cn2cccc(C(=O)O)c2=O)ccc1,244.09682,[M+H]+,60.0,val,Cc1cccc(Cn2cccc(C(=O)O)c2=O)c1 +453762,Cc1cc(Cn2cccc(C(=O)O)c2=O)ccc1,244.09682,[M+H]+,30.0,val,Cc1cccc(Cn2cccc(C(=O)O)c2=O)c1 +453763,Cc1cc(Cn2cccc(C(=O)O)c2=O)ccc1,244.09682,[M+H]+,20.0,val,Cc1cccc(Cn2cccc(C(=O)O)c2=O)c1 +453764,Cc1c(C)c(Nc2cc(Cl)nc(SCC(=O)O)n2)ccc1,322.04225,[M-H]-,20.0,val,Cc1cccc(Nc2cc(Cl)nc(SCC(=O)O)n2)c1C +453765,Cc1c(C)c(Nc2cc(Cl)nc(SCC(=O)O)n2)ccc1,322.04225,[M-H]-,20.0,val,Cc1cccc(Nc2cc(Cl)nc(SCC(=O)O)n2)c1C +453766,Cc1c(C)c(Nc2cc(Cl)nc(SCC(=O)O)n2)ccc1,322.04225,[M-H]-,60.0,val,Cc1cccc(Nc2cc(Cl)nc(SCC(=O)O)n2)c1C +453767,Cc1c(C)c(Nc2cc(Cl)nc(SCC(=O)O)n2)ccc1,322.04225,[M-H]-,15.0,val,Cc1cccc(Nc2cc(Cl)nc(SCC(=O)O)n2)c1C +453768,Cc1c(C)c(Nc2cc(Cl)nc(SCC(=O)O)n2)ccc1,322.04225,[M-H]-,20.0,val,Cc1cccc(Nc2cc(Cl)nc(SCC(=O)O)n2)c1C +453769,Cc1c(C)c(Nc2cc(Cl)nc(SCC(=O)O)n2)ccc1,324.0568,[M+H]+,30.0,val,Cc1cccc(Nc2cc(Cl)nc(SCC(=O)O)n2)c1C +453770,Cc1c(C)c(Nc2cc(Cl)nc(SCC(=O)O)n2)ccc1,324.0568,[M+H]+,30.0,val,Cc1cccc(Nc2cc(Cl)nc(SCC(=O)O)n2)c1C +453771,Cc1c(C)c(Nc2cc(Cl)nc(SCC(=O)O)n2)ccc1,324.0568,[M+H]+,20.0,val,Cc1cccc(Nc2cc(Cl)nc(SCC(=O)O)n2)c1C +453772,Cc1c(C)c(Nc2cc(Cl)nc(SCC(=O)O)n2)ccc1,324.0568,[M+H]+,60.0,val,Cc1cccc(Nc2cc(Cl)nc(SCC(=O)O)n2)c1C +453773,Cc1c(C)c(Nc2cc(Cl)nc(SCC(=O)O)n2)ccc1,324.0568,[M+H]+,30.0,val,Cc1cccc(Nc2cc(Cl)nc(SCC(=O)O)n2)c1C +453774,CCC(=O)Nc1c2C[S+]([O-])Cc2nn1-c1cccc(Cl)c1,322.04225,[M-H]-,20.0,val,CCC(=O)Nc1c2c(nn1-c1cccc(Cl)c1)C[S+]([O-])C2 +453775,CCC(=O)Nc1c2C[S+]([O-])Cc2nn1-c1cccc(Cl)c1,322.04225,[M-H]-,20.0,val,CCC(=O)Nc1c2c(nn1-c1cccc(Cl)c1)C[S+]([O-])C2 +453776,CCC(=O)Nc1c2C[S+]([O-])Cc2nn1-c1cccc(Cl)c1,322.04225,[M-H]-,60.0,val,CCC(=O)Nc1c2c(nn1-c1cccc(Cl)c1)C[S+]([O-])C2 +453777,CCC(=O)Nc1c2C[S+]([O-])Cc2nn1-c1cccc(Cl)c1,322.04225,[M-H]-,30.0,val,CCC(=O)Nc1c2c(nn1-c1cccc(Cl)c1)C[S+]([O-])C2 +453778,CCC(=O)Nc1c2C[S+]([O-])Cc2nn1-c1cccc(Cl)c1,322.04225,[M-H]-,20.0,val,CCC(=O)Nc1c2c(nn1-c1cccc(Cl)c1)C[S+]([O-])C2 +453779,Cc1csc(C(=O)N2CCC(Oc3ncc(Cl)cn3)C2)c1,324.0568,[M+H]+,20.0,val,Cc1csc(C(=O)N2CCC(Oc3ncc(Cl)cn3)C2)c1 +453780,Cc1csc(C(=O)N2CCC(Oc3ncc(Cl)cn3)C2)c1,324.0568,[M+H]+,20.0,val,Cc1csc(C(=O)N2CCC(Oc3ncc(Cl)cn3)C2)c1 +453781,Cc1csc(C(=O)N2CCC(Oc3ncc(Cl)cn3)C2)c1,324.0568,[M+H]+,60.0,val,Cc1csc(C(=O)N2CCC(Oc3ncc(Cl)cn3)C2)c1 +453782,Cc1csc(C(=O)N2CCC(Oc3ncc(Cl)cn3)C2)c1,324.0568,[M+H]+,30.0,val,Cc1csc(C(=O)N2CCC(Oc3ncc(Cl)cn3)C2)c1 +453783,Cc1csc(C(=O)N2CCC(Oc3ncc(Cl)cn3)C2)c1,324.0568,[M+H]+,20.0,val,Cc1csc(C(=O)N2CCC(Oc3ncc(Cl)cn3)C2)c1 +453784,CCC(=O)Nc1c2C[S+]([O-])Cc2nn1-c1cccc(Cl)c1,324.0568,[M+H]+,20.0,val,CCC(=O)Nc1c2c(nn1-c1cccc(Cl)c1)C[S+]([O-])C2 +453785,CCC(=O)Nc1c2C[S+]([O-])Cc2nn1-c1cccc(Cl)c1,324.0568,[M+H]+,20.0,val,CCC(=O)Nc1c2c(nn1-c1cccc(Cl)c1)C[S+]([O-])C2 +453786,CCC(=O)Nc1c2C[S+]([O-])Cc2nn1-c1cccc(Cl)c1,324.0568,[M+H]+,60.0,val,CCC(=O)Nc1c2c(nn1-c1cccc(Cl)c1)C[S+]([O-])C2 +453787,CCC(=O)Nc1c2C[S+]([O-])Cc2nn1-c1cccc(Cl)c1,324.0568,[M+H]+,30.0,val,CCC(=O)Nc1c2c(nn1-c1cccc(Cl)c1)C[S+]([O-])C2 +453788,CCC(=O)Nc1c2C[S+]([O-])Cc2nn1-c1cccc(Cl)c1,324.0568,[M+H]+,20.0,val,CCC(=O)Nc1c2c(nn1-c1cccc(Cl)c1)C[S+]([O-])C2 +453789,Cc1sc(NC(=O)Nc2ccc(Cl)cc2)c(C(N)=O)c1C,322.04225,[M-H]-,20.0,val,Cc1sc(NC(=O)Nc2ccc(Cl)cc2)c(C(N)=O)c1C +453790,Cc1sc(NC(=O)Nc2ccc(Cl)cc2)c(C(N)=O)c1C,322.04225,[M-H]-,20.0,val,Cc1sc(NC(=O)Nc2ccc(Cl)cc2)c(C(N)=O)c1C +453791,Cc1sc(NC(=O)Nc2ccc(Cl)cc2)c(C(N)=O)c1C,322.04225,[M-H]-,60.0,val,Cc1sc(NC(=O)Nc2ccc(Cl)cc2)c(C(N)=O)c1C +453792,Cc1sc(NC(=O)Nc2ccc(Cl)cc2)c(C(N)=O)c1C,322.04225,[M-H]-,15.0,val,Cc1sc(NC(=O)Nc2ccc(Cl)cc2)c(C(N)=O)c1C +453793,Cc1sc(NC(=O)Nc2ccc(Cl)cc2)c(C(N)=O)c1C,322.04225,[M-H]-,20.0,val,Cc1sc(NC(=O)Nc2ccc(Cl)cc2)c(C(N)=O)c1C +453794,Cc1sc(NC(=O)Nc2ccc(Cl)cc2)c(C(N)=O)c1C,322.04225,[M-H]-,20.0,val,Cc1sc(NC(=O)Nc2ccc(Cl)cc2)c(C(N)=O)c1C +453795,Cc1sc(NC(=O)Nc2ccc(Cl)cc2)c(C(N)=O)c1C,322.04225,[M-H]-,15.0,val,Cc1sc(NC(=O)Nc2ccc(Cl)cc2)c(C(N)=O)c1C +453796,Cc1sc(NC(=O)Nc2ccc(Cl)cc2)c(C(N)=O)c1C,322.04225,[M-H]-,60.0,val,Cc1sc(NC(=O)Nc2ccc(Cl)cc2)c(C(N)=O)c1C +453797,Cc1sc(NC(=O)Nc2ccc(Cl)cc2)c(C(N)=O)c1C,358.01893,[M+Cl]-,20.0,val,Cc1sc(NC(=O)Nc2ccc(Cl)cc2)c(C(N)=O)c1C +453798,Cc1sc(NC(=O)Nc2ccc(Cl)cc2)c(C(N)=O)c1C,358.01893,[M+Cl]-,20.0,val,Cc1sc(NC(=O)Nc2ccc(Cl)cc2)c(C(N)=O)c1C +453799,Cc1sc(NC(=O)Nc2ccc(Cl)cc2)c(C(N)=O)c1C,358.01893,[M+Cl]-,60.0,val,Cc1sc(NC(=O)Nc2ccc(Cl)cc2)c(C(N)=O)c1C +453800,Cc1sc(NC(=O)Nc2ccc(Cl)cc2)c(C(N)=O)c1C,358.01893,[M+Cl]-,15.0,val,Cc1sc(NC(=O)Nc2ccc(Cl)cc2)c(C(N)=O)c1C +453801,Cc1sc(NC(=O)Nc2ccc(Cl)cc2)c(C(N)=O)c1C,358.01893,[M+Cl]-,20.0,val,Cc1sc(NC(=O)Nc2ccc(Cl)cc2)c(C(N)=O)c1C +453802,CNC(=O)c1nc(C(=O)NCCc2ccc(Cl)cc2)cs1,322.04225,[M-H]-,20.0,val,CNC(=O)c1nc(C(=O)NCCc2ccc(Cl)cc2)cs1 +453803,CNC(=O)c1nc(C(=O)NCCc2ccc(Cl)cc2)cs1,322.04225,[M-H]-,20.0,val,CNC(=O)c1nc(C(=O)NCCc2ccc(Cl)cc2)cs1 +453804,CNC(=O)c1nc(C(=O)NCCc2ccc(Cl)cc2)cs1,322.04225,[M-H]-,60.0,val,CNC(=O)c1nc(C(=O)NCCc2ccc(Cl)cc2)cs1 +453805,CNC(=O)c1nc(C(=O)NCCc2ccc(Cl)cc2)cs1,322.04225,[M-H]-,15.0,val,CNC(=O)c1nc(C(=O)NCCc2ccc(Cl)cc2)cs1 +453806,CNC(=O)c1nc(C(=O)NCCc2ccc(Cl)cc2)cs1,322.04225,[M-H]-,20.0,val,CNC(=O)c1nc(C(=O)NCCc2ccc(Cl)cc2)cs1 +453807,CNC(=O)c1nc(C(=O)NCCc2ccc(Cl)cc2)cs1,368.04773,[M+FA]-,20.0,val,CNC(=O)c1nc(C(=O)NCCc2ccc(Cl)cc2)cs1 +453808,CNC(=O)c1nc(C(=O)NCCc2ccc(Cl)cc2)cs1,368.04773,[M+FA]-,20.0,val,CNC(=O)c1nc(C(=O)NCCc2ccc(Cl)cc2)cs1 +453809,CNC(=O)c1nc(C(=O)NCCc2ccc(Cl)cc2)cs1,368.04773,[M+FA]-,60.0,val,CNC(=O)c1nc(C(=O)NCCc2ccc(Cl)cc2)cs1 +453810,CNC(=O)c1nc(C(=O)NCCc2ccc(Cl)cc2)cs1,368.04773,[M+FA]-,15.0,val,CNC(=O)c1nc(C(=O)NCCc2ccc(Cl)cc2)cs1 +453811,CNC(=O)c1nc(C(=O)NCCc2ccc(Cl)cc2)cs1,368.04773,[M+FA]-,20.0,val,CNC(=O)c1nc(C(=O)NCCc2ccc(Cl)cc2)cs1 +453812,CNC(=O)c1nc(C(=O)NCCc2ccc(Cl)cc2)cs1,368.04773,[M+FA]-,15.0,val,CNC(=O)c1nc(C(=O)NCCc2ccc(Cl)cc2)cs1 +453813,CNC(=O)c1nc(C(=O)NCCc2ccc(Cl)cc2)cs1,368.04773,[M+FA]-,20.0,val,CNC(=O)c1nc(C(=O)NCCc2ccc(Cl)cc2)cs1 +453814,CNC(=O)c1nc(C(=O)NCCc2ccc(Cl)cc2)cs1,368.04773,[M+FA]-,60.0,val,CNC(=O)c1nc(C(=O)NCCc2ccc(Cl)cc2)cs1 +453815,Cc1csc(C(=O)N2CCC(Oc3ncc(Cl)cn3)C2)c1,324.0568,[M+H]+,20.0,val,Cc1csc(C(=O)N2CCC(Oc3ncc(Cl)cn3)C2)c1 +453816,Cc1csc(C(=O)N2CCC(Oc3ncc(Cl)cn3)C2)c1,324.0568,[M+H]+,20.0,val,Cc1csc(C(=O)N2CCC(Oc3ncc(Cl)cn3)C2)c1 +453817,Cc1csc(C(=O)N2CCC(Oc3ncc(Cl)cn3)C2)c1,324.0568,[M+H]+,60.0,val,Cc1csc(C(=O)N2CCC(Oc3ncc(Cl)cn3)C2)c1 +453818,Cc1csc(C(=O)N2CCC(Oc3ncc(Cl)cn3)C2)c1,324.0568,[M+H]+,30.0,val,Cc1csc(C(=O)N2CCC(Oc3ncc(Cl)cn3)C2)c1 +453819,Cc1csc(C(=O)N2CCC(Oc3ncc(Cl)cn3)C2)c1,324.0568,[M+H]+,20.0,val,Cc1csc(C(=O)N2CCC(Oc3ncc(Cl)cn3)C2)c1 +453820,Cc1csc(C(=O)N2CCC(Oc3ncc(Cl)cn3)C2)c1,324.0568,[M+H]+,60.0,val,Cc1csc(C(=O)N2CCC(Oc3ncc(Cl)cn3)C2)c1 +453821,Cc1csc(C(=O)N2CCC(Oc3ncc(Cl)cn3)C2)c1,324.0568,[M+H]+,30.0,val,Cc1csc(C(=O)N2CCC(Oc3ncc(Cl)cn3)C2)c1 +453822,Cc1csc(C(=O)N2CCC(Oc3ncc(Cl)cn3)C2)c1,324.0568,[M+H]+,20.0,val,Cc1csc(C(=O)N2CCC(Oc3ncc(Cl)cn3)C2)c1 +453823,O=C(Nc1ccccc1Cl)N1CCC(Oc2nccs2)C1,324.0568,[M+H]+,20.0,val,O=C(Nc1ccccc1Cl)N1CCC(Oc2nccs2)C1 +453824,O=C(Nc1ccccc1Cl)N1CCC(Oc2nccs2)C1,324.0568,[M+H]+,20.0,val,O=C(Nc1ccccc1Cl)N1CCC(Oc2nccs2)C1 +453825,O=C(Nc1ccccc1Cl)N1CCC(Oc2nccs2)C1,324.0568,[M+H]+,60.0,val,O=C(Nc1ccccc1Cl)N1CCC(Oc2nccs2)C1 +453826,O=C(Nc1ccccc1Cl)N1CCC(Oc2nccs2)C1,324.0568,[M+H]+,15.0,val,O=C(Nc1ccccc1Cl)N1CCC(Oc2nccs2)C1 +453827,O=C(Nc1ccccc1Cl)N1CCC(Oc2nccs2)C1,324.0568,[M+H]+,20.0,val,O=C(Nc1ccccc1Cl)N1CCC(Oc2nccs2)C1 +453828,Cc1sc(NC(=O)Nc2ccc(Cl)cc2)c(C(N)=O)c1C,324.0568,[M+H]+,20.0,val,Cc1sc(NC(=O)Nc2ccc(Cl)cc2)c(C(N)=O)c1C +453829,Cc1sc(NC(=O)Nc2ccc(Cl)cc2)c(C(N)=O)c1C,324.0568,[M+H]+,20.0,val,Cc1sc(NC(=O)Nc2ccc(Cl)cc2)c(C(N)=O)c1C +453830,Cc1sc(NC(=O)Nc2ccc(Cl)cc2)c(C(N)=O)c1C,324.0568,[M+H]+,60.0,val,Cc1sc(NC(=O)Nc2ccc(Cl)cc2)c(C(N)=O)c1C +453831,Cc1sc(NC(=O)Nc2ccc(Cl)cc2)c(C(N)=O)c1C,324.0568,[M+H]+,15.0,val,Cc1sc(NC(=O)Nc2ccc(Cl)cc2)c(C(N)=O)c1C +453832,Cc1sc(NC(=O)Nc2ccc(Cl)cc2)c(C(N)=O)c1C,324.0568,[M+H]+,20.0,val,Cc1sc(NC(=O)Nc2ccc(Cl)cc2)c(C(N)=O)c1C +453833,O=C(c1ccc(Cl)s1)N1CCCC(Oc2cnccn2)C1,324.0568,[M+H]+,20.0,val,O=C(c1ccc(Cl)s1)N1CCCC(Oc2cnccn2)C1 +453834,O=C(c1ccc(Cl)s1)N1CCCC(Oc2cnccn2)C1,324.0568,[M+H]+,20.0,val,O=C(c1ccc(Cl)s1)N1CCCC(Oc2cnccn2)C1 +453835,O=C(c1ccc(Cl)s1)N1CCCC(Oc2cnccn2)C1,324.0568,[M+H]+,60.0,val,O=C(c1ccc(Cl)s1)N1CCCC(Oc2cnccn2)C1 +453836,O=C(c1ccc(Cl)s1)N1CCCC(Oc2cnccn2)C1,324.0568,[M+H]+,15.0,val,O=C(c1ccc(Cl)s1)N1CCCC(Oc2cnccn2)C1 +453837,O=C(c1ccc(Cl)s1)N1CCCC(Oc2cnccn2)C1,324.0568,[M+H]+,20.0,val,O=C(c1ccc(Cl)s1)N1CCCC(Oc2cnccn2)C1 +453838,O=C(c1ccc(Cl)s1)N1CCCC(Oc2cnccn2)C1,324.0568,[M+H]+,60.0,val,O=C(c1ccc(Cl)s1)N1CCCC(Oc2cnccn2)C1 +453839,O=C(c1ccc(Cl)s1)N1CCCC(Oc2cnccn2)C1,324.0568,[M+H]+,20.0,val,O=C(c1ccc(Cl)s1)N1CCCC(Oc2cnccn2)C1 +453840,O=C(c1ccc(Cl)s1)N1CCCC(Oc2cnccn2)C1,324.0568,[M+H]+,15.0,val,O=C(c1ccc(Cl)s1)N1CCCC(Oc2cnccn2)C1 +453841,Clc1ccc(-c2csc(NN=C3CCCC3)n2)cc1,292.06697,[M+H]+,20.0,val,Clc1ccc(-c2csc(NN=C3CCCC3)n2)cc1 +453842,Clc1ccc(-c2csc(NN=C3CCCC3)n2)cc1,292.06697,[M+H]+,20.0,val,Clc1ccc(-c2csc(NN=C3CCCC3)n2)cc1 +453843,Clc1ccc(-c2csc(NN=C3CCCC3)n2)cc1,292.06697,[M+H]+,60.0,val,Clc1ccc(-c2csc(NN=C3CCCC3)n2)cc1 +453844,Clc1ccc(-c2csc(NN=C3CCCC3)n2)cc1,292.06697,[M+H]+,30.0,val,Clc1ccc(-c2csc(NN=C3CCCC3)n2)cc1 +453845,Clc1ccc(-c2csc(NN=C3CCCC3)n2)cc1,292.06697,[M+H]+,20.0,val,Clc1ccc(-c2csc(NN=C3CCCC3)n2)cc1 +453846,CC(C)c1nc(NC(=O)c2cc3c(cccc3Cl)[nH]2)n[nH]1,302.08141,[M-H]-,20.0,val,CC(C)c1nc(NC(=O)c2cc3c(Cl)cccc3[nH]2)n[nH]1 +453847,CC(C)c1nc(NC(=O)c2cc3c(cccc3Cl)[nH]2)n[nH]1,302.08141,[M-H]-,20.0,val,CC(C)c1nc(NC(=O)c2cc3c(Cl)cccc3[nH]2)n[nH]1 +453848,CC(C)c1nc(NC(=O)c2cc3c(cccc3Cl)[nH]2)n[nH]1,302.08141,[M-H]-,60.0,val,CC(C)c1nc(NC(=O)c2cc3c(Cl)cccc3[nH]2)n[nH]1 +453849,CC(C)c1nc(NC(=O)c2cc3c(cccc3Cl)[nH]2)n[nH]1,302.08141,[M-H]-,20.0,val,CC(C)c1nc(NC(=O)c2cc3c(Cl)cccc3[nH]2)n[nH]1 +453850,CC(C)c1nc(NC(=O)c2cc3c(cccc3Cl)[nH]2)n[nH]1,302.08141,[M-H]-,45.0,val,CC(C)c1nc(NC(=O)c2cc3c(Cl)cccc3[nH]2)n[nH]1 +453851,CC(C)c1nc(NC(=O)c2cc3c(cccc3Cl)[nH]2)n[nH]1,302.08141,[M-H]-,60.0,val,CC(C)c1nc(NC(=O)c2cc3c(Cl)cccc3[nH]2)n[nH]1 +453852,CC(C)c1nc(NC(=O)c2cc3c(cccc3Cl)[nH]2)n[nH]1,302.08141,[M-H]-,20.0,val,CC(C)c1nc(NC(=O)c2cc3c(Cl)cccc3[nH]2)n[nH]1 +453853,CC(C)c1nc(NC(=O)c2cc3c(cccc3Cl)[nH]2)n[nH]1,302.08141,[M-H]-,45.0,val,CC(C)c1nc(NC(=O)c2cc3c(Cl)cccc3[nH]2)n[nH]1 +453854,CC(C)c1nc(NC(=O)c2cc3c(cccc3Cl)[nH]2)n[nH]1,304.09596,[M+H]+,20.0,val,CC(C)c1nc(NC(=O)c2cc3c(Cl)cccc3[nH]2)n[nH]1 +453855,CC(C)c1nc(NC(=O)c2cc3c(cccc3Cl)[nH]2)n[nH]1,304.09596,[M+H]+,20.0,val,CC(C)c1nc(NC(=O)c2cc3c(Cl)cccc3[nH]2)n[nH]1 +453856,CC(C)c1nc(NC(=O)c2cc3c(cccc3Cl)[nH]2)n[nH]1,304.09596,[M+H]+,60.0,val,CC(C)c1nc(NC(=O)c2cc3c(Cl)cccc3[nH]2)n[nH]1 +453857,CC(C)c1nc(NC(=O)c2cc3c(cccc3Cl)[nH]2)n[nH]1,304.09596,[M+H]+,30.0,val,CC(C)c1nc(NC(=O)c2cc3c(Cl)cccc3[nH]2)n[nH]1 +453858,CC(C)c1nc(NC(=O)c2cc3c(cccc3Cl)[nH]2)n[nH]1,304.09596,[M+H]+,20.0,val,CC(C)c1nc(NC(=O)c2cc3c(Cl)cccc3[nH]2)n[nH]1 +453859,CC(C)c1nc(NC(=O)c2cc3c(Cl)cccc3[nH]2)n[nH]1,302.08141,[M-H]-,20.0,val,CC(C)c1nc(NC(=O)c2cc3c(Cl)cccc3[nH]2)n[nH]1 +453860,CC(C)c1nc(NC(=O)c2cc3c(Cl)cccc3[nH]2)n[nH]1,302.08141,[M-H]-,20.0,val,CC(C)c1nc(NC(=O)c2cc3c(Cl)cccc3[nH]2)n[nH]1 +453861,CC(C)c1nc(NC(=O)c2cc3c(Cl)cccc3[nH]2)n[nH]1,302.08141,[M-H]-,45.0,val,CC(C)c1nc(NC(=O)c2cc3c(Cl)cccc3[nH]2)n[nH]1 +453862,CC(C)c1nc(NC(=O)c2cc3c(Cl)cccc3[nH]2)n[nH]1,302.08141,[M-H]-,60.0,val,CC(C)c1nc(NC(=O)c2cc3c(Cl)cccc3[nH]2)n[nH]1 +453863,CC(C)c1nc(NC(=O)c2cc3c(Cl)cccc3[nH]2)n[nH]1,302.08141,[M-H]-,20.0,val,CC(C)c1nc(NC(=O)c2cc3c(Cl)cccc3[nH]2)n[nH]1 +453864,CC(C)c1nc(NC(=O)c2cc3c(Cl)cccc3[nH]2)n[nH]1,302.08141,[M-H]-,45.0,val,CC(C)c1nc(NC(=O)c2cc3c(Cl)cccc3[nH]2)n[nH]1 +453865,CC(C)c1nc(NC(=O)c2cc3c(Cl)cccc3[nH]2)n[nH]1,302.08141,[M-H]-,60.0,val,CC(C)c1nc(NC(=O)c2cc3c(Cl)cccc3[nH]2)n[nH]1 +453866,CC(C)c1nc(NC(=O)c2cc3c(Cl)cccc3[nH]2)n[nH]1,302.08141,[M-H]-,20.0,val,CC(C)c1nc(NC(=O)c2cc3c(Cl)cccc3[nH]2)n[nH]1 +453867,CCn1cnc2c(Nc3cc(Cl)ccc3OC)ncnc21,304.09596,[M+H]+,20.0,val,CCn1cnc2c(Nc3cc(Cl)ccc3OC)ncnc21 +453868,CCn1cnc2c(Nc3cc(Cl)ccc3OC)ncnc21,304.09596,[M+H]+,20.0,val,CCn1cnc2c(Nc3cc(Cl)ccc3OC)ncnc21 +453869,CCn1cnc2c(Nc3cc(Cl)ccc3OC)ncnc21,304.09596,[M+H]+,45.0,val,CCn1cnc2c(Nc3cc(Cl)ccc3OC)ncnc21 +453870,CCn1cnc2c(Nc3cc(Cl)ccc3OC)ncnc21,304.09596,[M+H]+,60.0,val,CCn1cnc2c(Nc3cc(Cl)ccc3OC)ncnc21 +453871,CCn1cnc2c(Nc3cc(Cl)ccc3OC)ncnc21,304.09596,[M+H]+,20.0,val,CCn1cnc2c(Nc3cc(Cl)ccc3OC)ncnc21 +453872,CCn1cnc2c(Nc3cc(Cl)ccc3OC)ncnc21,304.09596,[M+H]+,45.0,val,CCn1cnc2c(Nc3cc(Cl)ccc3OC)ncnc21 +453873,CCn1cnc2c(Nc3cc(Cl)ccc3OC)ncnc21,304.09596,[M+H]+,20.0,val,CCn1cnc2c(Nc3cc(Cl)ccc3OC)ncnc21 +453874,CCn1cnc2c(Nc3cc(Cl)ccc3OC)ncnc21,304.09596,[M+H]+,60.0,val,CCn1cnc2c(Nc3cc(Cl)ccc3OC)ncnc21 +453875,CC(C)c1nc(NC(=O)c2cc3c(Cl)cccc3[nH]2)n[nH]1,304.09596,[M+H]+,20.0,val,CC(C)c1nc(NC(=O)c2cc3c(Cl)cccc3[nH]2)n[nH]1 +453876,CC(C)c1nc(NC(=O)c2cc3c(Cl)cccc3[nH]2)n[nH]1,304.09596,[M+H]+,20.0,val,CC(C)c1nc(NC(=O)c2cc3c(Cl)cccc3[nH]2)n[nH]1 +453877,CC(C)c1nc(NC(=O)c2cc3c(Cl)cccc3[nH]2)n[nH]1,304.09596,[M+H]+,60.0,val,CC(C)c1nc(NC(=O)c2cc3c(Cl)cccc3[nH]2)n[nH]1 +453878,CC(C)c1nc(NC(=O)c2cc3c(Cl)cccc3[nH]2)n[nH]1,304.09596,[M+H]+,30.0,val,CC(C)c1nc(NC(=O)c2cc3c(Cl)cccc3[nH]2)n[nH]1 +453879,CC(C)c1nc(NC(=O)c2cc3c(Cl)cccc3[nH]2)n[nH]1,304.09596,[M+H]+,20.0,val,CC(C)c1nc(NC(=O)c2cc3c(Cl)cccc3[nH]2)n[nH]1 +453880,CC(C)c1nc(NC(=O)c2cc3c(Cl)cccc3[nH]2)n[nH]1,304.09596,[M+H]+,60.0,val,CC(C)c1nc(NC(=O)c2cc3c(Cl)cccc3[nH]2)n[nH]1 +453881,CC(C)c1nc(NC(=O)c2cc3c(Cl)cccc3[nH]2)n[nH]1,304.09596,[M+H]+,30.0,val,CC(C)c1nc(NC(=O)c2cc3c(Cl)cccc3[nH]2)n[nH]1 +453882,CC(C)c1nc(NC(=O)c2cc3c(Cl)cccc3[nH]2)n[nH]1,304.09596,[M+H]+,20.0,val,CC(C)c1nc(NC(=O)c2cc3c(Cl)cccc3[nH]2)n[nH]1 +453883,O=C(NC1CN(c2ncnc3ccsc23)C1)C1CC(F)(F)C1,323.07836,[M-H]-,20.0,val,O=C(NC1CN(c2ncnc3ccsc23)C1)C1CC(F)(F)C1 +453884,O=C(NC1CN(c2ncnc3ccsc23)C1)C1CC(F)(F)C1,323.07836,[M-H]-,20.0,val,O=C(NC1CN(c2ncnc3ccsc23)C1)C1CC(F)(F)C1 +453885,O=C(NC1CN(c2ncnc3ccsc23)C1)C1CC(F)(F)C1,323.07836,[M-H]-,60.0,val,O=C(NC1CN(c2ncnc3ccsc23)C1)C1CC(F)(F)C1 +453886,O=C(NC1CN(c2ncnc3ccsc23)C1)C1CC(F)(F)C1,323.07836,[M-H]-,30.0,val,O=C(NC1CN(c2ncnc3ccsc23)C1)C1CC(F)(F)C1 +453887,O=C(NC1CN(c2ncnc3ccsc23)C1)C1CC(F)(F)C1,323.07836,[M-H]-,20.0,val,O=C(NC1CN(c2ncnc3ccsc23)C1)C1CC(F)(F)C1 +453888,O=C(NC1CN(c2ncnc3ccsc23)C1)C1CC(F)(F)C1,323.07836,[M-H]-,30.0,val,O=C(NC1CN(c2ncnc3ccsc23)C1)C1CC(F)(F)C1 +453889,O=C(NC1CN(c2ncnc3ccsc23)C1)C1CC(F)(F)C1,323.07836,[M-H]-,20.0,val,O=C(NC1CN(c2ncnc3ccsc23)C1)C1CC(F)(F)C1 +453890,O=C(NC1CN(c2ncnc3ccsc23)C1)C1CC(F)(F)C1,323.07836,[M-H]-,60.0,val,O=C(NC1CN(c2ncnc3ccsc23)C1)C1CC(F)(F)C1 +453891,O=C(NC1CN(c2ncnc3ccsc23)C1)C1CC(F)(F)C1,359.05504,[M+Cl]-,20.0,val,O=C(NC1CN(c2ncnc3ccsc23)C1)C1CC(F)(F)C1 +453892,O=C(NC1CN(c2ncnc3ccsc23)C1)C1CC(F)(F)C1,359.05504,[M+Cl]-,20.0,val,O=C(NC1CN(c2ncnc3ccsc23)C1)C1CC(F)(F)C1 +453893,O=C(NC1CN(c2ncnc3ccsc23)C1)C1CC(F)(F)C1,359.05504,[M+Cl]-,60.0,val,O=C(NC1CN(c2ncnc3ccsc23)C1)C1CC(F)(F)C1 +453894,O=C(NC1CN(c2ncnc3ccsc23)C1)C1CC(F)(F)C1,359.05504,[M+Cl]-,15.0,val,O=C(NC1CN(c2ncnc3ccsc23)C1)C1CC(F)(F)C1 +453895,O=C(NC1CN(c2ncnc3ccsc23)C1)C1CC(F)(F)C1,359.05504,[M+Cl]-,20.0,val,O=C(NC1CN(c2ncnc3ccsc23)C1)C1CC(F)(F)C1 +453896,O=C(NC1CN(c2ncnc3ccsc23)C1)C1CC(F)(F)C1,359.05504,[M+Cl]-,15.0,val,O=C(NC1CN(c2ncnc3ccsc23)C1)C1CC(F)(F)C1 +453897,O=C(NC1CN(c2ncnc3ccsc23)C1)C1CC(F)(F)C1,359.05504,[M+Cl]-,20.0,val,O=C(NC1CN(c2ncnc3ccsc23)C1)C1CC(F)(F)C1 +453898,O=C(NC1CN(c2ncnc3ccsc23)C1)C1CC(F)(F)C1,359.05504,[M+Cl]-,60.0,val,O=C(NC1CN(c2ncnc3ccsc23)C1)C1CC(F)(F)C1 +453899,O=C(NC1CN(c2ncnc3ccsc23)C1)C1CC(F)(F)C1,369.08384,[M+FA]-,20.0,val,O=C(NC1CN(c2ncnc3ccsc23)C1)C1CC(F)(F)C1 +453900,O=C(NC1CN(c2ncnc3ccsc23)C1)C1CC(F)(F)C1,369.08384,[M+FA]-,20.0,val,O=C(NC1CN(c2ncnc3ccsc23)C1)C1CC(F)(F)C1 +453901,O=C(NC1CN(c2ncnc3ccsc23)C1)C1CC(F)(F)C1,369.08384,[M+FA]-,60.0,val,O=C(NC1CN(c2ncnc3ccsc23)C1)C1CC(F)(F)C1 +453902,O=C(NC1CN(c2ncnc3ccsc23)C1)C1CC(F)(F)C1,369.08384,[M+FA]-,15.0,val,O=C(NC1CN(c2ncnc3ccsc23)C1)C1CC(F)(F)C1 +453903,O=C(NC1CN(c2ncnc3ccsc23)C1)C1CC(F)(F)C1,369.08384,[M+FA]-,20.0,val,O=C(NC1CN(c2ncnc3ccsc23)C1)C1CC(F)(F)C1 +453904,O=C(NC1CN(c2ncnc3ccsc23)C1)C1CC(F)(F)C1,369.08384,[M+FA]-,20.0,val,O=C(NC1CN(c2ncnc3ccsc23)C1)C1CC(F)(F)C1 +453905,O=C(NC1CN(c2ncnc3ccsc23)C1)C1CC(F)(F)C1,369.08384,[M+FA]-,15.0,val,O=C(NC1CN(c2ncnc3ccsc23)C1)C1CC(F)(F)C1 +453906,O=C(NC1CN(c2ncnc3ccsc23)C1)C1CC(F)(F)C1,369.08384,[M+FA]-,60.0,val,O=C(NC1CN(c2ncnc3ccsc23)C1)C1CC(F)(F)C1 +453907,O=C(NC1CN(c2ncnc3ccsc23)C1)C1CC(F)(F)C1,325.09292,[M+H]+,20.0,val,O=C(NC1CN(c2ncnc3ccsc23)C1)C1CC(F)(F)C1 +453908,O=C(NC1CN(c2ncnc3ccsc23)C1)C1CC(F)(F)C1,325.09292,[M+H]+,20.0,val,O=C(NC1CN(c2ncnc3ccsc23)C1)C1CC(F)(F)C1 +453909,O=C(NC1CN(c2ncnc3ccsc23)C1)C1CC(F)(F)C1,325.09292,[M+H]+,45.0,val,O=C(NC1CN(c2ncnc3ccsc23)C1)C1CC(F)(F)C1 +453910,O=C(NC1CN(c2ncnc3ccsc23)C1)C1CC(F)(F)C1,325.09292,[M+H]+,60.0,val,O=C(NC1CN(c2ncnc3ccsc23)C1)C1CC(F)(F)C1 +453911,O=C(NC1CN(c2ncnc3ccsc23)C1)C1CC(F)(F)C1,325.09292,[M+H]+,20.0,val,O=C(NC1CN(c2ncnc3ccsc23)C1)C1CC(F)(F)C1 +453912,O=C(NC1CN(c2ncnc3ccsc23)C1)C1CC(F)(F)C1,325.09292,[M+H]+,60.0,val,O=C(NC1CN(c2ncnc3ccsc23)C1)C1CC(F)(F)C1 +453913,O=C(NC1CN(c2ncnc3ccsc23)C1)C1CC(F)(F)C1,325.09292,[M+H]+,45.0,val,O=C(NC1CN(c2ncnc3ccsc23)C1)C1CC(F)(F)C1 +453914,O=C(NC1CN(c2ncnc3ccsc23)C1)C1CC(F)(F)C1,325.09292,[M+H]+,20.0,val,O=C(NC1CN(c2ncnc3ccsc23)C1)C1CC(F)(F)C1 +453915,CC(=O)N1CCN(C(=O)c2c3nc(C(F)(F)F)[nH]c3cnc2)CC1,340.10268,[M-H]-,20.0,val,CC(=O)N1CCN(C(=O)c2cncc3[nH]c(C(F)(F)F)nc23)CC1 +453916,CC(=O)N1CCN(C(=O)c2c3nc(C(F)(F)F)[nH]c3cnc2)CC1,340.10268,[M-H]-,20.0,val,CC(=O)N1CCN(C(=O)c2cncc3[nH]c(C(F)(F)F)nc23)CC1 +453917,CC(=O)N1CCN(C(=O)c2c3nc(C(F)(F)F)[nH]c3cnc2)CC1,340.10268,[M-H]-,60.0,val,CC(=O)N1CCN(C(=O)c2cncc3[nH]c(C(F)(F)F)nc23)CC1 +453918,CC(=O)N1CCN(C(=O)c2c3nc(C(F)(F)F)[nH]c3cnc2)CC1,340.10268,[M-H]-,20.0,val,CC(=O)N1CCN(C(=O)c2cncc3[nH]c(C(F)(F)F)nc23)CC1 +453919,CC(=O)N1CCN(C(=O)c2c3nc(C(F)(F)F)[nH]c3cnc2)CC1,340.10268,[M-H]-,60.0,val,CC(=O)N1CCN(C(=O)c2cncc3[nH]c(C(F)(F)F)nc23)CC1 +453920,CC(=O)N1CCN(C(=O)c2c3nc(C(F)(F)F)[nH]c3cnc2)CC1,340.10268,[M-H]-,20.0,val,CC(=O)N1CCN(C(=O)c2cncc3[nH]c(C(F)(F)F)nc23)CC1 +453921,CC(=O)N1CCN(C(=O)c2c3nc(C(F)(F)F)[nH]c3cnc2)CC1,342.11723,[M+H]+,20.0,val,CC(=O)N1CCN(C(=O)c2cncc3[nH]c(C(F)(F)F)nc23)CC1 +453922,CC(=O)N1CCN(C(=O)c2c3nc(C(F)(F)F)[nH]c3cnc2)CC1,342.11723,[M+H]+,20.0,val,CC(=O)N1CCN(C(=O)c2cncc3[nH]c(C(F)(F)F)nc23)CC1 +453923,CC(=O)N1CCN(C(=O)c2c3nc(C(F)(F)F)[nH]c3cnc2)CC1,342.11723,[M+H]+,60.0,val,CC(=O)N1CCN(C(=O)c2cncc3[nH]c(C(F)(F)F)nc23)CC1 +453924,CC(=O)N1CCN(C(=O)c2c3nc(C(F)(F)F)[nH]c3cnc2)CC1,342.11723,[M+H]+,30.0,val,CC(=O)N1CCN(C(=O)c2cncc3[nH]c(C(F)(F)F)nc23)CC1 +453925,CC(=O)N1CCN(C(=O)c2c3nc(C(F)(F)F)[nH]c3cnc2)CC1,342.11723,[M+H]+,20.0,val,CC(=O)N1CCN(C(=O)c2cncc3[nH]c(C(F)(F)F)nc23)CC1 +453926,O=C(O)C1CCN(C(=O)CSc2nn3c(C(F)(F)F)nnc3cc2)CC1,388.06967,[M-H]-,20.0,val,O=C(O)C1CCN(C(=O)CSc2ccc3nnc(C(F)(F)F)n3n2)CC1 +453927,O=C(O)C1CCN(C(=O)CSc2nn3c(C(F)(F)F)nnc3cc2)CC1,388.06967,[M-H]-,20.0,val,O=C(O)C1CCN(C(=O)CSc2ccc3nnc(C(F)(F)F)n3n2)CC1 +453928,O=C(O)C1CCN(C(=O)CSc2nn3c(C(F)(F)F)nnc3cc2)CC1,388.06967,[M-H]-,60.0,val,O=C(O)C1CCN(C(=O)CSc2ccc3nnc(C(F)(F)F)n3n2)CC1 +453929,O=C(O)C1CCN(C(=O)CSc2nn3c(C(F)(F)F)nnc3cc2)CC1,388.06967,[M-H]-,30.0,val,O=C(O)C1CCN(C(=O)CSc2ccc3nnc(C(F)(F)F)n3n2)CC1 +453930,O=C(O)C1CCN(C(=O)CSc2nn3c(C(F)(F)F)nnc3cc2)CC1,388.06967,[M-H]-,20.0,val,O=C(O)C1CCN(C(=O)CSc2ccc3nnc(C(F)(F)F)n3n2)CC1 +453931,O=C(O)C1CCN(C(=O)CSc2nn3c(C(F)(F)F)nnc3cc2)CC1,390.08422,[M+H]+,20.0,val,O=C(O)C1CCN(C(=O)CSc2ccc3nnc(C(F)(F)F)n3n2)CC1 +453932,O=C(O)C1CCN(C(=O)CSc2nn3c(C(F)(F)F)nnc3cc2)CC1,390.08422,[M+H]+,20.0,val,O=C(O)C1CCN(C(=O)CSc2ccc3nnc(C(F)(F)F)n3n2)CC1 +453933,O=C(O)C1CCN(C(=O)CSc2nn3c(C(F)(F)F)nnc3cc2)CC1,390.08422,[M+H]+,60.0,val,O=C(O)C1CCN(C(=O)CSc2ccc3nnc(C(F)(F)F)n3n2)CC1 +453934,O=C(O)C1CCN(C(=O)CSc2nn3c(C(F)(F)F)nnc3cc2)CC1,390.08422,[M+H]+,30.0,val,O=C(O)C1CCN(C(=O)CSc2ccc3nnc(C(F)(F)F)n3n2)CC1 +453935,O=C(O)C1CCN(C(=O)CSc2nn3c(C(F)(F)F)nnc3cc2)CC1,390.08422,[M+H]+,20.0,val,O=C(O)C1CCN(C(=O)CSc2ccc3nnc(C(F)(F)F)n3n2)CC1 +453936,O=C(O)CC1(NC(=O)c2cc(C(F)(F)F)ccc2)CCC1,300.0853,[M-H]-,20.0,val,O=C(O)CC1(NC(=O)c2cccc(C(F)(F)F)c2)CCC1 +453937,O=C(O)CC1(NC(=O)c2cc(C(F)(F)F)ccc2)CCC1,300.0853,[M-H]-,20.0,val,O=C(O)CC1(NC(=O)c2cccc(C(F)(F)F)c2)CCC1 +453938,O=C(O)CC1(NC(=O)c2cc(C(F)(F)F)ccc2)CCC1,300.0853,[M-H]-,60.0,val,O=C(O)CC1(NC(=O)c2cccc(C(F)(F)F)c2)CCC1 +453939,O=C(O)CC1(NC(=O)c2cc(C(F)(F)F)ccc2)CCC1,300.0853,[M-H]-,30.0,val,O=C(O)CC1(NC(=O)c2cccc(C(F)(F)F)c2)CCC1 +453940,O=C(O)CC1(NC(=O)c2cc(C(F)(F)F)ccc2)CCC1,300.0853,[M-H]-,20.0,val,O=C(O)CC1(NC(=O)c2cccc(C(F)(F)F)c2)CCC1 +453941,O=C(O)CC1(NC(=O)c2cc(C(F)(F)F)ccc2)CCC1,300.0853,[M-H]-,60.0,val,O=C(O)CC1(NC(=O)c2cccc(C(F)(F)F)c2)CCC1 +453942,O=C(O)CC1(NC(=O)c2cc(C(F)(F)F)ccc2)CCC1,300.0853,[M-H]-,30.0,val,O=C(O)CC1(NC(=O)c2cccc(C(F)(F)F)c2)CCC1 +453943,O=C(O)CC1(NC(=O)c2cc(C(F)(F)F)ccc2)CCC1,300.0853,[M-H]-,20.0,val,O=C(O)CC1(NC(=O)c2cccc(C(F)(F)F)c2)CCC1 +453944,O=C(O)CC1(NC(=O)c2cc(C(F)(F)F)ccc2)CCC1,302.09985,[M+H]+,20.0,val,O=C(O)CC1(NC(=O)c2cccc(C(F)(F)F)c2)CCC1 +453945,O=C(O)CC1(NC(=O)c2cc(C(F)(F)F)ccc2)CCC1,302.09985,[M+H]+,20.0,val,O=C(O)CC1(NC(=O)c2cccc(C(F)(F)F)c2)CCC1 +453946,O=C(O)CC1(NC(=O)c2cc(C(F)(F)F)ccc2)CCC1,302.09985,[M+H]+,60.0,val,O=C(O)CC1(NC(=O)c2cccc(C(F)(F)F)c2)CCC1 +453947,O=C(O)CC1(NC(=O)c2cc(C(F)(F)F)ccc2)CCC1,302.09985,[M+H]+,15.0,val,O=C(O)CC1(NC(=O)c2cccc(C(F)(F)F)c2)CCC1 +453948,O=C(O)CC1(NC(=O)c2cc(C(F)(F)F)ccc2)CCC1,302.09985,[M+H]+,20.0,val,O=C(O)CC1(NC(=O)c2cccc(C(F)(F)F)c2)CCC1 +453949,COC(=O)c1ccc(C(=O)N2CC(OCC(F)(F)F)C2)cc1,318.09477,[M+H]+,20.0,val,COC(=O)c1ccc(C(=O)N2CC(OCC(F)(F)F)C2)cc1 +453950,COC(=O)c1ccc(C(=O)N2CC(OCC(F)(F)F)C2)cc1,318.09477,[M+H]+,20.0,val,COC(=O)c1ccc(C(=O)N2CC(OCC(F)(F)F)C2)cc1 +453951,COC(=O)c1ccc(C(=O)N2CC(OCC(F)(F)F)C2)cc1,318.09477,[M+H]+,60.0,val,COC(=O)c1ccc(C(=O)N2CC(OCC(F)(F)F)C2)cc1 +453952,COC(=O)c1ccc(C(=O)N2CC(OCC(F)(F)F)C2)cc1,318.09477,[M+H]+,20.0,val,COC(=O)c1ccc(C(=O)N2CC(OCC(F)(F)F)C2)cc1 +453953,COC(=O)c1ccc(C(=O)N2CC(OCC(F)(F)F)C2)cc1,318.09477,[M+H]+,45.0,val,COC(=O)c1ccc(C(=O)N2CC(OCC(F)(F)F)C2)cc1 +453954,COC(=O)c1ccc(C(=O)N2CC(OCC(F)(F)F)C2)cc1,318.09477,[M+H]+,60.0,val,COC(=O)c1ccc(C(=O)N2CC(OCC(F)(F)F)C2)cc1 +453955,COC(=O)c1ccc(C(=O)N2CC(OCC(F)(F)F)C2)cc1,318.09477,[M+H]+,20.0,val,COC(=O)c1ccc(C(=O)N2CC(OCC(F)(F)F)C2)cc1 +453956,COC(=O)c1ccc(C(=O)N2CC(OCC(F)(F)F)C2)cc1,318.09477,[M+H]+,45.0,val,COC(=O)c1ccc(C(=O)N2CC(OCC(F)(F)F)C2)cc1 +453957,COC(=O)c1ccc(C(=O)N2CC(OCC(F)(F)F)C2)cc1,318.09477,[M+H]+,20.0,val,COC(=O)c1ccc(C(=O)N2CC(OCC(F)(F)F)C2)cc1 +453958,COC(=O)c1ccc(C(=O)N2CC(OCC(F)(F)F)C2)cc1,318.09477,[M+H]+,20.0,val,COC(=O)c1ccc(C(=O)N2CC(OCC(F)(F)F)C2)cc1 +453959,COC(=O)c1ccc(C(=O)N2CC(OCC(F)(F)F)C2)cc1,318.09477,[M+H]+,45.0,val,COC(=O)c1ccc(C(=O)N2CC(OCC(F)(F)F)C2)cc1 +453960,COC(=O)c1ccc(C(=O)N2CC(OCC(F)(F)F)C2)cc1,318.09477,[M+H]+,60.0,val,COC(=O)c1ccc(C(=O)N2CC(OCC(F)(F)F)C2)cc1 +453961,COC(=O)c1ccc(C(=O)N2CC(OCC(F)(F)F)C2)cc1,318.09477,[M+H]+,20.0,val,COC(=O)c1ccc(C(=O)N2CC(OCC(F)(F)F)C2)cc1 +453962,CSc1ccc(CNc2cnc3[nH]ncc3c2)cc1,271.10119,[M+H]+,20.0,val,CSc1ccc(CNc2cnc3[nH]ncc3c2)cc1 +453963,CSc1ccc(CNc2cnc3[nH]ncc3c2)cc1,271.10119,[M+H]+,20.0,val,CSc1ccc(CNc2cnc3[nH]ncc3c2)cc1 +453964,CSc1ccc(CNc2cnc3[nH]ncc3c2)cc1,271.10119,[M+H]+,60.0,val,CSc1ccc(CNc2cnc3[nH]ncc3c2)cc1 +453965,CSc1ccc(CNc2cnc3[nH]ncc3c2)cc1,271.10119,[M+H]+,20.0,val,CSc1ccc(CNc2cnc3[nH]ncc3c2)cc1 +453966,CSc1ccc(CNc2cnc3[nH]ncc3c2)cc1,271.10119,[M+H]+,45.0,val,CSc1ccc(CNc2cnc3[nH]ncc3c2)cc1 +453967,CCn1cc(C(=O)Nc2ccc(-n3ccnn3)cc2)cn1,281.11563,[M-H]-,20.0,val,CCn1cc(C(=O)Nc2ccc(-n3ccnn3)cc2)cn1 +453968,CCn1cc(C(=O)Nc2ccc(-n3ccnn3)cc2)cn1,281.11563,[M-H]-,20.0,val,CCn1cc(C(=O)Nc2ccc(-n3ccnn3)cc2)cn1 +453969,CCn1cc(C(=O)Nc2ccc(-n3ccnn3)cc2)cn1,281.11563,[M-H]-,60.0,val,CCn1cc(C(=O)Nc2ccc(-n3ccnn3)cc2)cn1 +453970,CCn1cc(C(=O)Nc2ccc(-n3ccnn3)cc2)cn1,281.11563,[M-H]-,30.0,val,CCn1cc(C(=O)Nc2ccc(-n3ccnn3)cc2)cn1 +453971,CCn1cc(C(=O)Nc2ccc(-n3ccnn3)cc2)cn1,281.11563,[M-H]-,20.0,val,CCn1cc(C(=O)Nc2ccc(-n3ccnn3)cc2)cn1 +453972,CCn1cc(C(=O)Nc2ccc(-n3ccnn3)cc2)cn1,281.11563,[M-H]-,60.0,val,CCn1cc(C(=O)Nc2ccc(-n3ccnn3)cc2)cn1 +453973,CCn1cc(C(=O)Nc2ccc(-n3ccnn3)cc2)cn1,281.11563,[M-H]-,30.0,val,CCn1cc(C(=O)Nc2ccc(-n3ccnn3)cc2)cn1 +453974,CCn1cc(C(=O)Nc2ccc(-n3ccnn3)cc2)cn1,281.11563,[M-H]-,20.0,val,CCn1cc(C(=O)Nc2ccc(-n3ccnn3)cc2)cn1 +453975,CCn1cc(C(=O)Nc2ccc(-n3ccnn3)cc2)cn1,327.12111,[M+FA]-,20.0,val,CCn1cc(C(=O)Nc2ccc(-n3ccnn3)cc2)cn1 +453976,CCn1cc(C(=O)Nc2ccc(-n3ccnn3)cc2)cn1,327.12111,[M+FA]-,20.0,val,CCn1cc(C(=O)Nc2ccc(-n3ccnn3)cc2)cn1 +453977,CCn1cc(C(=O)Nc2ccc(-n3ccnn3)cc2)cn1,327.12111,[M+FA]-,60.0,val,CCn1cc(C(=O)Nc2ccc(-n3ccnn3)cc2)cn1 +453978,CCn1cc(C(=O)Nc2ccc(-n3ccnn3)cc2)cn1,327.12111,[M+FA]-,15.0,val,CCn1cc(C(=O)Nc2ccc(-n3ccnn3)cc2)cn1 +453979,CCn1cc(C(=O)Nc2ccc(-n3ccnn3)cc2)cn1,327.12111,[M+FA]-,20.0,val,CCn1cc(C(=O)Nc2ccc(-n3ccnn3)cc2)cn1 +453980,Cc1nc(-c2cc(NC(=O)c3cn(C)nc3)ccc2)n[nH]1,281.11563,[M-H]-,20.0,val,Cc1nc(-c2cccc(NC(=O)c3cnn(C)c3)c2)n[nH]1 +453981,Cc1nc(-c2cc(NC(=O)c3cn(C)nc3)ccc2)n[nH]1,281.11563,[M-H]-,20.0,val,Cc1nc(-c2cccc(NC(=O)c3cnn(C)c3)c2)n[nH]1 +453982,Cc1nc(-c2cc(NC(=O)c3cn(C)nc3)ccc2)n[nH]1,281.11563,[M-H]-,60.0,val,Cc1nc(-c2cccc(NC(=O)c3cnn(C)c3)c2)n[nH]1 +453983,Cc1nc(-c2cc(NC(=O)c3cn(C)nc3)ccc2)n[nH]1,281.11563,[M-H]-,30.0,val,Cc1nc(-c2cccc(NC(=O)c3cnn(C)c3)c2)n[nH]1 +453984,Cc1nc(-c2cc(NC(=O)c3cn(C)nc3)ccc2)n[nH]1,281.11563,[M-H]-,20.0,val,Cc1nc(-c2cccc(NC(=O)c3cnn(C)c3)c2)n[nH]1 +453985,Cc1nc(-c2cc(NC(=O)c3cn(C)nc3)ccc2)n[nH]1,281.11563,[M-H]-,60.0,val,Cc1nc(-c2cccc(NC(=O)c3cnn(C)c3)c2)n[nH]1 +453986,Cc1nc(-c2cc(NC(=O)c3cn(C)nc3)ccc2)n[nH]1,281.11563,[M-H]-,30.0,val,Cc1nc(-c2cccc(NC(=O)c3cnn(C)c3)c2)n[nH]1 +453987,Cc1nc(-c2cc(NC(=O)c3cn(C)nc3)ccc2)n[nH]1,281.11563,[M-H]-,20.0,val,Cc1nc(-c2cccc(NC(=O)c3cnn(C)c3)c2)n[nH]1 +453988,Cc1nc(-c2cc(NC(=O)c3cn(C)nc3)ccc2)n[nH]1,327.12111,[M+FA]-,20.0,val,Cc1nc(-c2cccc(NC(=O)c3cnn(C)c3)c2)n[nH]1 +453989,Cc1nc(-c2cc(NC(=O)c3cn(C)nc3)ccc2)n[nH]1,327.12111,[M+FA]-,20.0,val,Cc1nc(-c2cccc(NC(=O)c3cnn(C)c3)c2)n[nH]1 +453990,Cc1nc(-c2cc(NC(=O)c3cn(C)nc3)ccc2)n[nH]1,327.12111,[M+FA]-,60.0,val,Cc1nc(-c2cccc(NC(=O)c3cnn(C)c3)c2)n[nH]1 +453991,Cc1nc(-c2cc(NC(=O)c3cn(C)nc3)ccc2)n[nH]1,327.12111,[M+FA]-,15.0,val,Cc1nc(-c2cccc(NC(=O)c3cnn(C)c3)c2)n[nH]1 +453992,Cc1nc(-c2cc(NC(=O)c3cn(C)nc3)ccc2)n[nH]1,327.12111,[M+FA]-,20.0,val,Cc1nc(-c2cccc(NC(=O)c3cnn(C)c3)c2)n[nH]1 +453993,CCn1cc(C(=O)Nc2ccc(-n3ccnn3)cc2)cn1,283.13018,[M+H]+,20.0,val,CCn1cc(C(=O)Nc2ccc(-n3ccnn3)cc2)cn1 +453994,CCn1cc(C(=O)Nc2ccc(-n3ccnn3)cc2)cn1,283.13018,[M+H]+,20.0,val,CCn1cc(C(=O)Nc2ccc(-n3ccnn3)cc2)cn1 +453995,CCn1cc(C(=O)Nc2ccc(-n3ccnn3)cc2)cn1,283.13018,[M+H]+,60.0,val,CCn1cc(C(=O)Nc2ccc(-n3ccnn3)cc2)cn1 +453996,CCn1cc(C(=O)Nc2ccc(-n3ccnn3)cc2)cn1,283.13018,[M+H]+,15.0,val,CCn1cc(C(=O)Nc2ccc(-n3ccnn3)cc2)cn1 +453997,CCn1cc(C(=O)Nc2ccc(-n3ccnn3)cc2)cn1,283.13018,[M+H]+,20.0,val,CCn1cc(C(=O)Nc2ccc(-n3ccnn3)cc2)cn1 +453998,Cc1nc(-c2cc(NC(=O)c3cn(C)nc3)ccc2)n[nH]1,283.13018,[M+H]+,20.0,val,Cc1nc(-c2cccc(NC(=O)c3cnn(C)c3)c2)n[nH]1 +453999,Cc1nc(-c2cc(NC(=O)c3cn(C)nc3)ccc2)n[nH]1,283.13018,[M+H]+,20.0,val,Cc1nc(-c2cccc(NC(=O)c3cnn(C)c3)c2)n[nH]1 +454000,Cc1nc(-c2cc(NC(=O)c3cn(C)nc3)ccc2)n[nH]1,283.13018,[M+H]+,60.0,val,Cc1nc(-c2cccc(NC(=O)c3cnn(C)c3)c2)n[nH]1 +454001,Cc1nc(-c2cc(NC(=O)c3cn(C)nc3)ccc2)n[nH]1,283.13018,[M+H]+,20.0,val,Cc1nc(-c2cccc(NC(=O)c3cnn(C)c3)c2)n[nH]1 +454002,Cc1nc(-c2cc(NC(=O)c3cn(C)nc3)ccc2)n[nH]1,283.13018,[M+H]+,45.0,val,Cc1nc(-c2cccc(NC(=O)c3cnn(C)c3)c2)n[nH]1 +454003,OCCNc1nc(Nc2ccccc2)nc2nccnc12,283.13018,[M+H]+,20.0,val,OCCNc1nc(Nc2ccccc2)nc2nccnc12 +454004,OCCNc1nc(Nc2ccccc2)nc2nccnc12,283.13018,[M+H]+,20.0,val,OCCNc1nc(Nc2ccccc2)nc2nccnc12 +454005,OCCNc1nc(Nc2ccccc2)nc2nccnc12,283.13018,[M+H]+,60.0,val,OCCNc1nc(Nc2ccccc2)nc2nccnc12 +454006,OCCNc1nc(Nc2ccccc2)nc2nccnc12,283.13018,[M+H]+,20.0,val,OCCNc1nc(Nc2ccccc2)nc2nccnc12 +454007,OCCNc1nc(Nc2ccccc2)nc2nccnc12,283.13018,[M+H]+,60.0,val,OCCNc1nc(Nc2ccccc2)nc2nccnc12 +454008,Cc1cc(C)n(CCC(=O)Nc2cc(Cl)cc(Cl)c2)n1,310.05194,[M-H]-,20.0,val,Cc1cc(C)n(CCC(=O)Nc2cc(Cl)cc(Cl)c2)n1 +454009,Cc1cc(C)n(CCC(=O)Nc2cc(Cl)cc(Cl)c2)n1,310.05194,[M-H]-,20.0,val,Cc1cc(C)n(CCC(=O)Nc2cc(Cl)cc(Cl)c2)n1 +454010,Cc1cc(C)n(CCC(=O)Nc2cc(Cl)cc(Cl)c2)n1,310.05194,[M-H]-,45.0,val,Cc1cc(C)n(CCC(=O)Nc2cc(Cl)cc(Cl)c2)n1 +454011,Cc1cc(C)n(CCC(=O)Nc2cc(Cl)cc(Cl)c2)n1,310.05194,[M-H]-,60.0,val,Cc1cc(C)n(CCC(=O)Nc2cc(Cl)cc(Cl)c2)n1 +454012,Cc1cc(C)n(CCC(=O)Nc2cc(Cl)cc(Cl)c2)n1,310.05194,[M-H]-,20.0,val,Cc1cc(C)n(CCC(=O)Nc2cc(Cl)cc(Cl)c2)n1 +454013,Cc1cc(C)n(CCC(=O)Nc2cc(Cl)cc(Cl)c2)n1,310.05194,[M-H]-,45.0,val,Cc1cc(C)n(CCC(=O)Nc2cc(Cl)cc(Cl)c2)n1 +454014,Cc1cc(C)n(CCC(=O)Nc2cc(Cl)cc(Cl)c2)n1,310.05194,[M-H]-,20.0,val,Cc1cc(C)n(CCC(=O)Nc2cc(Cl)cc(Cl)c2)n1 +454015,Cc1cc(C)n(CCC(=O)Nc2cc(Cl)cc(Cl)c2)n1,310.05194,[M-H]-,60.0,val,Cc1cc(C)n(CCC(=O)Nc2cc(Cl)cc(Cl)c2)n1 +454016,Cc1cc(C)n(CCC(=O)Nc2cc(Cl)cc(Cl)c2)n1,346.02862,[M+Cl]-,20.0,val,Cc1cc(C)n(CCC(=O)Nc2cc(Cl)cc(Cl)c2)n1 +454017,Cc1cc(C)n(CCC(=O)Nc2cc(Cl)cc(Cl)c2)n1,346.02862,[M+Cl]-,20.0,val,Cc1cc(C)n(CCC(=O)Nc2cc(Cl)cc(Cl)c2)n1 +454018,Cc1cc(C)n(CCC(=O)Nc2cc(Cl)cc(Cl)c2)n1,346.02862,[M+Cl]-,60.0,val,Cc1cc(C)n(CCC(=O)Nc2cc(Cl)cc(Cl)c2)n1 +454019,Cc1cc(C)n(CCC(=O)Nc2cc(Cl)cc(Cl)c2)n1,346.02862,[M+Cl]-,15.0,val,Cc1cc(C)n(CCC(=O)Nc2cc(Cl)cc(Cl)c2)n1 +454020,Cc1cc(C)n(CCC(=O)Nc2cc(Cl)cc(Cl)c2)n1,346.02862,[M+Cl]-,20.0,val,Cc1cc(C)n(CCC(=O)Nc2cc(Cl)cc(Cl)c2)n1 +454021,Cc1cc(C)n(CCC(=O)Nc2cc(Cl)cc(Cl)c2)n1,356.05742,[M+FA]-,15.0,val,Cc1cc(C)n(CCC(=O)Nc2cc(Cl)cc(Cl)c2)n1 +454022,Cc1cc(C)n(CCC(=O)Nc2cc(Cl)cc(Cl)c2)n1,356.05742,[M+FA]-,15.0,val,Cc1cc(C)n(CCC(=O)Nc2cc(Cl)cc(Cl)c2)n1 +454023,Cc1cc(C)n(CCC(=O)Nc2cc(Cl)cc(Cl)c2)n1,356.05742,[M+FA]-,20.0,val,Cc1cc(C)n(CCC(=O)Nc2cc(Cl)cc(Cl)c2)n1 +454024,Cc1cc(C)n(CCC(=O)Nc2cc(Cl)cc(Cl)c2)n1,356.05742,[M+FA]-,60.0,val,Cc1cc(C)n(CCC(=O)Nc2cc(Cl)cc(Cl)c2)n1 +454025,Cc1cc(C)n(CCC(=O)Nc2cc(Cl)cc(Cl)c2)n1,356.05742,[M+FA]-,15.0,val,Cc1cc(C)n(CCC(=O)Nc2cc(Cl)cc(Cl)c2)n1 +454026,Cc1cc(C)n(CCC(=O)Nc2cc(Cl)cc(Cl)c2)n1,312.06649,[M+H]+,20.0,val,Cc1cc(C)n(CCC(=O)Nc2cc(Cl)cc(Cl)c2)n1 +454027,Cc1cc(C)n(CCC(=O)Nc2cc(Cl)cc(Cl)c2)n1,312.06649,[M+H]+,20.0,val,Cc1cc(C)n(CCC(=O)Nc2cc(Cl)cc(Cl)c2)n1 +454028,Cc1cc(C)n(CCC(=O)Nc2cc(Cl)cc(Cl)c2)n1,312.06649,[M+H]+,30.0,val,Cc1cc(C)n(CCC(=O)Nc2cc(Cl)cc(Cl)c2)n1 +454029,Cc1cc(C)n(CCC(=O)Nc2cc(Cl)cc(Cl)c2)n1,312.06649,[M+H]+,60.0,val,Cc1cc(C)n(CCC(=O)Nc2cc(Cl)cc(Cl)c2)n1 +454030,Cc1cc(C)n(CCC(=O)Nc2cc(Cl)cc(Cl)c2)n1,312.06649,[M+H]+,15.0,val,Cc1cc(C)n(CCC(=O)Nc2cc(Cl)cc(Cl)c2)n1 +454031,Cc1cc(C)n(CCC(=O)Nc2cc(Cl)cc(Cl)c2)n1,312.06649,[M+H]+,20.0,val,Cc1cc(C)n(CCC(=O)Nc2cc(Cl)cc(Cl)c2)n1 +454032,Cc1cc(C)n(CCC(=O)Nc2cc(Cl)cc(Cl)c2)n1,312.06649,[M+H]+,60.0,val,Cc1cc(C)n(CCC(=O)Nc2cc(Cl)cc(Cl)c2)n1 +454033,Cc1cc(C)n(CCC(=O)Nc2cc(Cl)cc(Cl)c2)n1,312.06649,[M+H]+,20.0,val,Cc1cc(C)n(CCC(=O)Nc2cc(Cl)cc(Cl)c2)n1 +454034,CCn1nc(C)c(NC(=O)c2c(Cl)cccc2Cl)c1C,312.06649,[M+H]+,20.0,val,CCn1nc(C)c(NC(=O)c2c(Cl)cccc2Cl)c1C +454035,CCn1nc(C)c(NC(=O)c2c(Cl)cccc2Cl)c1C,312.06649,[M+H]+,20.0,val,CCn1nc(C)c(NC(=O)c2c(Cl)cccc2Cl)c1C +454036,CCn1nc(C)c(NC(=O)c2c(Cl)cccc2Cl)c1C,312.06649,[M+H]+,45.0,val,CCn1nc(C)c(NC(=O)c2c(Cl)cccc2Cl)c1C +454037,CCn1nc(C)c(NC(=O)c2c(Cl)cccc2Cl)c1C,312.06649,[M+H]+,60.0,val,CCn1nc(C)c(NC(=O)c2c(Cl)cccc2Cl)c1C +454038,CCn1nc(C)c(NC(=O)c2c(Cl)cccc2Cl)c1C,312.06649,[M+H]+,20.0,val,CCn1nc(C)c(NC(=O)c2c(Cl)cccc2Cl)c1C +454039,CCn1nc(C)c(NC(=O)c2c(Cl)cccc2Cl)c1C,312.06649,[M+H]+,20.0,val,CCn1nc(C)c(NC(=O)c2c(Cl)cccc2Cl)c1C +454040,CCn1nc(C)c(NC(=O)c2c(Cl)cccc2Cl)c1C,312.06649,[M+H]+,45.0,val,CCn1nc(C)c(NC(=O)c2c(Cl)cccc2Cl)c1C +454041,CCn1nc(C)c(NC(=O)c2c(Cl)cccc2Cl)c1C,312.06649,[M+H]+,60.0,val,CCn1nc(C)c(NC(=O)c2c(Cl)cccc2Cl)c1C +454042,CCCc1cc(C(=O)Nc2cccc(Cl)c2Cl)n(C)n1,312.06649,[M+H]+,45.0,val,CCCc1cc(C(=O)Nc2cccc(Cl)c2Cl)n(C)n1 +454043,CCCc1cc(C(=O)Nc2cccc(Cl)c2Cl)n(C)n1,312.06649,[M+H]+,45.0,val,CCCc1cc(C(=O)Nc2cccc(Cl)c2Cl)n(C)n1 +454044,CCCc1cc(C(=O)Nc2cccc(Cl)c2Cl)n(C)n1,312.06649,[M+H]+,45.0,val,CCCc1cc(C(=O)Nc2cccc(Cl)c2Cl)n(C)n1 +454045,CCCc1cc(C(=O)Nc2cccc(Cl)c2Cl)n(C)n1,312.06649,[M+H]+,20.0,val,CCCc1cc(C(=O)Nc2cccc(Cl)c2Cl)n(C)n1 +454046,CCCc1cc(C(=O)Nc2cccc(Cl)c2Cl)n(C)n1,312.06649,[M+H]+,60.0,val,CCCc1cc(C(=O)Nc2cccc(Cl)c2Cl)n(C)n1 +454047,CCCc1cc(C(=O)Nc2cccc(Cl)c2Cl)n(C)n1,312.06649,[M+H]+,20.0,val,CCCc1cc(C(=O)Nc2cccc(Cl)c2Cl)n(C)n1 +454048,CCCc1cc(C(=O)Nc2cccc(Cl)c2Cl)n(C)n1,312.06649,[M+H]+,45.0,val,CCCc1cc(C(=O)Nc2cccc(Cl)c2Cl)n(C)n1 +454049,CCCc1cc(C(=O)Nc2cccc(Cl)c2Cl)n(C)n1,312.06649,[M+H]+,60.0,val,CCCc1cc(C(=O)Nc2cccc(Cl)c2Cl)n(C)n1 +454050,Cc1nn(CCNC(=O)c2ccccc2Cl)c(C)c1Cl,312.06649,[M+H]+,20.0,val,Cc1nn(CCNC(=O)c2ccccc2Cl)c(C)c1Cl +454051,Cc1nn(CCNC(=O)c2ccccc2Cl)c(C)c1Cl,312.06649,[M+H]+,20.0,val,Cc1nn(CCNC(=O)c2ccccc2Cl)c(C)c1Cl +454052,Cc1nn(CCNC(=O)c2ccccc2Cl)c(C)c1Cl,312.06649,[M+H]+,60.0,val,Cc1nn(CCNC(=O)c2ccccc2Cl)c(C)c1Cl +454053,Cc1nn(CCNC(=O)c2ccccc2Cl)c(C)c1Cl,312.06649,[M+H]+,30.0,val,Cc1nn(CCNC(=O)c2ccccc2Cl)c(C)c1Cl +454054,Cc1nn(CCNC(=O)c2ccccc2Cl)c(C)c1Cl,312.06649,[M+H]+,20.0,val,Cc1nn(CCNC(=O)c2ccccc2Cl)c(C)c1Cl +454055,O=C(Nc1cc(Cl)cc(Cl)c1)[C@H]1CCCC[C@H]1C(=O)O,314.03562,[M-H]-,20.0,val,O=C(Nc1cc(Cl)cc(Cl)c1)[C@H]1CCCC[C@H]1C(=O)O +454056,O=C(Nc1cc(Cl)cc(Cl)c1)[C@H]1CCCC[C@H]1C(=O)O,314.03562,[M-H]-,20.0,val,O=C(Nc1cc(Cl)cc(Cl)c1)[C@H]1CCCC[C@H]1C(=O)O +454057,O=C(Nc1cc(Cl)cc(Cl)c1)[C@H]1CCCC[C@H]1C(=O)O,314.03562,[M-H]-,60.0,val,O=C(Nc1cc(Cl)cc(Cl)c1)[C@H]1CCCC[C@H]1C(=O)O +454058,O=C(Nc1cc(Cl)cc(Cl)c1)[C@H]1CCCC[C@H]1C(=O)O,314.03562,[M-H]-,30.0,val,O=C(Nc1cc(Cl)cc(Cl)c1)[C@H]1CCCC[C@H]1C(=O)O +454059,O=C(Nc1cc(Cl)cc(Cl)c1)[C@H]1CCCC[C@H]1C(=O)O,314.03562,[M-H]-,20.0,val,O=C(Nc1cc(Cl)cc(Cl)c1)[C@H]1CCCC[C@H]1C(=O)O +454060,Cc1nc(N2CCC(C(F)(F)F)CC2)c(C#N)c(C)c1Cl,318.09794,[M+H]+,20.0,val,Cc1nc(N2CCC(C(F)(F)F)CC2)c(C#N)c(C)c1Cl +454061,Cc1nc(N2CCC(C(F)(F)F)CC2)c(C#N)c(C)c1Cl,318.09794,[M+H]+,20.0,val,Cc1nc(N2CCC(C(F)(F)F)CC2)c(C#N)c(C)c1Cl +454062,Cc1nc(N2CCC(C(F)(F)F)CC2)c(C#N)c(C)c1Cl,318.09794,[M+H]+,45.0,val,Cc1nc(N2CCC(C(F)(F)F)CC2)c(C#N)c(C)c1Cl +454063,Cc1nc(N2CCC(C(F)(F)F)CC2)c(C#N)c(C)c1Cl,318.09794,[M+H]+,60.0,val,Cc1nc(N2CCC(C(F)(F)F)CC2)c(C#N)c(C)c1Cl +454064,Cc1nc(N2CCC(C(F)(F)F)CC2)c(C#N)c(C)c1Cl,318.09794,[M+H]+,20.0,val,Cc1nc(N2CCC(C(F)(F)F)CC2)c(C#N)c(C)c1Cl +454065,Cc1nc(N2CCC(C(F)(F)F)CC2)c(C#N)c(C)c1Cl,318.09794,[M+H]+,20.0,val,Cc1nc(N2CCC(C(F)(F)F)CC2)c(C#N)c(C)c1Cl +454066,Cc1nc(N2CCC(C(F)(F)F)CC2)c(C#N)c(C)c1Cl,318.09794,[M+H]+,60.0,val,Cc1nc(N2CCC(C(F)(F)F)CC2)c(C#N)c(C)c1Cl +454067,Cn1cccc1C(O)CNS(=O)(=O)c1ccc(OC(F)(F)F)cc1,363.06319,[M-H]-,20.0,val,Cn1cccc1C(O)CNS(=O)(=O)c1ccc(OC(F)(F)F)cc1 +454068,Cn1cccc1C(O)CNS(=O)(=O)c1ccc(OC(F)(F)F)cc1,363.06319,[M-H]-,20.0,val,Cn1cccc1C(O)CNS(=O)(=O)c1ccc(OC(F)(F)F)cc1 +454069,Cn1cccc1C(O)CNS(=O)(=O)c1ccc(OC(F)(F)F)cc1,363.06319,[M-H]-,60.0,val,Cn1cccc1C(O)CNS(=O)(=O)c1ccc(OC(F)(F)F)cc1 +454070,Cn1cccc1C(O)CNS(=O)(=O)c1ccc(OC(F)(F)F)cc1,363.06319,[M-H]-,30.0,val,Cn1cccc1C(O)CNS(=O)(=O)c1ccc(OC(F)(F)F)cc1 +454071,Cn1cccc1C(O)CNS(=O)(=O)c1ccc(OC(F)(F)F)cc1,363.06319,[M-H]-,20.0,val,Cn1cccc1C(O)CNS(=O)(=O)c1ccc(OC(F)(F)F)cc1 +454072,Cn1cccc1C(O)CNS(=O)(=O)c1ccc(OC(F)(F)F)cc1,347.06718,[M+H-H2O]+,20.0,val,Cn1cccc1C(O)CNS(=O)(=O)c1ccc(OC(F)(F)F)cc1 +454073,Cn1cccc1C(O)CNS(=O)(=O)c1ccc(OC(F)(F)F)cc1,347.06718,[M+H-H2O]+,20.0,val,Cn1cccc1C(O)CNS(=O)(=O)c1ccc(OC(F)(F)F)cc1 +454074,Cn1cccc1C(O)CNS(=O)(=O)c1ccc(OC(F)(F)F)cc1,347.06718,[M+H-H2O]+,60.0,val,Cn1cccc1C(O)CNS(=O)(=O)c1ccc(OC(F)(F)F)cc1 +454075,Cn1cccc1C(O)CNS(=O)(=O)c1ccc(OC(F)(F)F)cc1,347.06718,[M+H-H2O]+,15.0,val,Cn1cccc1C(O)CNS(=O)(=O)c1ccc(OC(F)(F)F)cc1 +454076,Cn1cccc1C(O)CNS(=O)(=O)c1ccc(OC(F)(F)F)cc1,347.06718,[M+H-H2O]+,20.0,val,Cn1cccc1C(O)CNS(=O)(=O)c1ccc(OC(F)(F)F)cc1 +454077,Cc1nc(N(C)C2CN(c3cnccn3)C2)cc(C(F)(F)F)n1,323.12375,[M-H]-,20.0,val,Cc1nc(N(C)C2CN(c3cnccn3)C2)cc(C(F)(F)F)n1 +454078,Cc1nc(N(C)C2CN(c3cnccn3)C2)cc(C(F)(F)F)n1,323.12375,[M-H]-,20.0,val,Cc1nc(N(C)C2CN(c3cnccn3)C2)cc(C(F)(F)F)n1 +454079,Cc1nc(N(C)C2CN(c3cnccn3)C2)cc(C(F)(F)F)n1,323.12375,[M-H]-,60.0,val,Cc1nc(N(C)C2CN(c3cnccn3)C2)cc(C(F)(F)F)n1 +454080,Cc1nc(N(C)C2CN(c3cnccn3)C2)cc(C(F)(F)F)n1,323.12375,[M-H]-,30.0,val,Cc1nc(N(C)C2CN(c3cnccn3)C2)cc(C(F)(F)F)n1 +454081,Cc1nc(N(C)C2CN(c3cnccn3)C2)cc(C(F)(F)F)n1,323.12375,[M-H]-,20.0,val,Cc1nc(N(C)C2CN(c3cnccn3)C2)cc(C(F)(F)F)n1 +454082,Cc1ccc(N2CC(N(C)c3nccc(C(F)(F)F)n3)C2)nn1,325.13831,[M+H]+,20.0,val,Cc1ccc(N2CC(N(C)c3nccc(C(F)(F)F)n3)C2)nn1 +454083,Cc1ccc(N2CC(N(C)c3nccc(C(F)(F)F)n3)C2)nn1,325.13831,[M+H]+,20.0,val,Cc1ccc(N2CC(N(C)c3nccc(C(F)(F)F)n3)C2)nn1 +454084,Cc1ccc(N2CC(N(C)c3nccc(C(F)(F)F)n3)C2)nn1,325.13831,[M+H]+,60.0,val,Cc1ccc(N2CC(N(C)c3nccc(C(F)(F)F)n3)C2)nn1 +454085,Cc1ccc(N2CC(N(C)c3nccc(C(F)(F)F)n3)C2)nn1,325.13831,[M+H]+,30.0,val,Cc1ccc(N2CC(N(C)c3nccc(C(F)(F)F)n3)C2)nn1 +454086,Cc1ccc(N2CC(N(C)c3nccc(C(F)(F)F)n3)C2)nn1,325.13831,[M+H]+,20.0,val,Cc1ccc(N2CC(N(C)c3nccc(C(F)(F)F)n3)C2)nn1 +454087,Cc1ccc(N2CC(N(C)c3nccc(C(F)(F)F)n3)C2)nn1,325.13831,[M+H]+,30.0,val,Cc1ccc(N2CC(N(C)c3nccc(C(F)(F)F)n3)C2)nn1 +454088,Cc1ccc(N2CC(N(C)c3nccc(C(F)(F)F)n3)C2)nn1,325.13831,[M+H]+,60.0,val,Cc1ccc(N2CC(N(C)c3nccc(C(F)(F)F)n3)C2)nn1 +454089,Cc1ccc(N2CC(N(C)c3nccc(C(F)(F)F)n3)C2)nn1,325.13831,[M+H]+,20.0,val,Cc1ccc(N2CC(N(C)c3nccc(C(F)(F)F)n3)C2)nn1 +454090,Cc1nc(N2CCN(c3cnccn3)CC2)cc(C(F)(F)F)n1,325.13831,[M+H]+,20.0,val,Cc1nc(N2CCN(c3cnccn3)CC2)cc(C(F)(F)F)n1 +454091,Cc1nc(N2CCN(c3cnccn3)CC2)cc(C(F)(F)F)n1,325.13831,[M+H]+,20.0,val,Cc1nc(N2CCN(c3cnccn3)CC2)cc(C(F)(F)F)n1 +454092,Cc1nc(N2CCN(c3cnccn3)CC2)cc(C(F)(F)F)n1,325.13831,[M+H]+,45.0,val,Cc1nc(N2CCN(c3cnccn3)CC2)cc(C(F)(F)F)n1 +454093,Cc1nc(N2CCN(c3cnccn3)CC2)cc(C(F)(F)F)n1,325.13831,[M+H]+,60.0,val,Cc1nc(N2CCN(c3cnccn3)CC2)cc(C(F)(F)F)n1 +454094,Cc1nc(N2CCN(c3cnccn3)CC2)cc(C(F)(F)F)n1,325.13831,[M+H]+,20.0,val,Cc1nc(N2CCN(c3cnccn3)CC2)cc(C(F)(F)F)n1 +454095,Cc1nc(N2CCN(c3cnccn3)CC2)cc(C(F)(F)F)n1,325.13831,[M+H]+,60.0,val,Cc1nc(N2CCN(c3cnccn3)CC2)cc(C(F)(F)F)n1 +454096,Cc1nc(N2CCN(c3cnccn3)CC2)cc(C(F)(F)F)n1,325.13831,[M+H]+,45.0,val,Cc1nc(N2CCN(c3cnccn3)CC2)cc(C(F)(F)F)n1 +454097,Cc1nc(N2CCN(c3cnccn3)CC2)cc(C(F)(F)F)n1,325.13831,[M+H]+,20.0,val,Cc1nc(N2CCN(c3cnccn3)CC2)cc(C(F)(F)F)n1 +454098,Cc1nc(N(C)C2CN(c3cnccn3)C2)cc(C(F)(F)F)n1,325.13831,[M+H]+,20.0,val,Cc1nc(N(C)C2CN(c3cnccn3)C2)cc(C(F)(F)F)n1 +454099,Cc1nc(N(C)C2CN(c3cnccn3)C2)cc(C(F)(F)F)n1,325.13831,[M+H]+,20.0,val,Cc1nc(N(C)C2CN(c3cnccn3)C2)cc(C(F)(F)F)n1 +454100,Cc1nc(N(C)C2CN(c3cnccn3)C2)cc(C(F)(F)F)n1,325.13831,[M+H]+,45.0,val,Cc1nc(N(C)C2CN(c3cnccn3)C2)cc(C(F)(F)F)n1 +454101,Cc1nc(N(C)C2CN(c3cnccn3)C2)cc(C(F)(F)F)n1,325.13831,[M+H]+,60.0,val,Cc1nc(N(C)C2CN(c3cnccn3)C2)cc(C(F)(F)F)n1 +454102,Cc1nc(N(C)C2CN(c3cnccn3)C2)cc(C(F)(F)F)n1,325.13831,[M+H]+,20.0,val,Cc1nc(N(C)C2CN(c3cnccn3)C2)cc(C(F)(F)F)n1 +454103,Cc1nc(N(C)C2CN(c3cnccn3)C2)cc(C(F)(F)F)n1,325.13831,[M+H]+,45.0,val,Cc1nc(N(C)C2CN(c3cnccn3)C2)cc(C(F)(F)F)n1 +454104,Cc1nc(N(C)C2CN(c3cnccn3)C2)cc(C(F)(F)F)n1,325.13831,[M+H]+,60.0,val,Cc1nc(N(C)C2CN(c3cnccn3)C2)cc(C(F)(F)F)n1 +454105,Cc1nc(N(C)C2CN(c3cnccn3)C2)cc(C(F)(F)F)n1,325.13831,[M+H]+,20.0,val,Cc1nc(N(C)C2CN(c3cnccn3)C2)cc(C(F)(F)F)n1 +454106,O=C(O)C1CCCN1C(=O)Cc1c2ccccc2n[nH]1,272.10406,[M-H]-,20.0,val,O=C(O)C1CCCN1C(=O)Cc1[nH]nc2ccccc12 +454107,O=C(O)C1CCCN1C(=O)Cc1c2ccccc2n[nH]1,272.10406,[M-H]-,20.0,val,O=C(O)C1CCCN1C(=O)Cc1[nH]nc2ccccc12 +454108,O=C(O)C1CCCN1C(=O)Cc1c2ccccc2n[nH]1,272.10406,[M-H]-,60.0,val,O=C(O)C1CCCN1C(=O)Cc1[nH]nc2ccccc12 +454109,O=C(O)C1CCCN1C(=O)Cc1c2ccccc2n[nH]1,272.10406,[M-H]-,30.0,val,O=C(O)C1CCCN1C(=O)Cc1[nH]nc2ccccc12 +454110,O=C(O)C1CCCN1C(=O)Cc1c2ccccc2n[nH]1,272.10406,[M-H]-,20.0,val,O=C(O)C1CCCN1C(=O)Cc1[nH]nc2ccccc12 +454111,O=C(O)C1CCCN1C(=O)Cc1c2ccccc2n[nH]1,272.10406,[M-H]-,60.0,val,O=C(O)C1CCCN1C(=O)Cc1[nH]nc2ccccc12 +454112,O=C(O)C1CCCN1C(=O)Cc1c2ccccc2n[nH]1,272.10406,[M-H]-,30.0,val,O=C(O)C1CCCN1C(=O)Cc1[nH]nc2ccccc12 +454113,O=C(O)C1CCCN1C(=O)Cc1c2ccccc2n[nH]1,272.10406,[M-H]-,20.0,val,O=C(O)C1CCCN1C(=O)Cc1[nH]nc2ccccc12 +454114,O=C(O)CCCCNC(=O)c1cc2nccnc2cc1,272.10406,[M-H]-,20.0,val,O=C(O)CCCCNC(=O)c1ccc2nccnc2c1 +454115,O=C(O)CCCCNC(=O)c1cc2nccnc2cc1,272.10406,[M-H]-,20.0,val,O=C(O)CCCCNC(=O)c1ccc2nccnc2c1 +454116,O=C(O)CCCCNC(=O)c1cc2nccnc2cc1,272.10406,[M-H]-,60.0,val,O=C(O)CCCCNC(=O)c1ccc2nccnc2c1 +454117,O=C(O)CCCCNC(=O)c1cc2nccnc2cc1,272.10406,[M-H]-,30.0,val,O=C(O)CCCCNC(=O)c1ccc2nccnc2c1 +454118,O=C(O)CCCCNC(=O)c1cc2nccnc2cc1,272.10406,[M-H]-,20.0,val,O=C(O)CCCCNC(=O)c1ccc2nccnc2c1 +454119,O=C(O)CCCCNC(=O)c1cc2nccnc2cc1,272.10406,[M-H]-,60.0,val,O=C(O)CCCCNC(=O)c1ccc2nccnc2c1 +454120,O=C(O)CCCCNC(=O)c1cc2nccnc2cc1,272.10406,[M-H]-,30.0,val,O=C(O)CCCCNC(=O)c1ccc2nccnc2c1 +454121,O=C(O)CCCCNC(=O)c1cc2nccnc2cc1,272.10406,[M-H]-,20.0,val,O=C(O)CCCCNC(=O)c1ccc2nccnc2c1 +454122,Cn1nccc1C(=O)NCC(C(=O)O)c1ccccc1,272.10406,[M-H]-,20.0,val,Cn1nccc1C(=O)NCC(C(=O)O)c1ccccc1 +454123,Cn1nccc1C(=O)NCC(C(=O)O)c1ccccc1,272.10406,[M-H]-,20.0,val,Cn1nccc1C(=O)NCC(C(=O)O)c1ccccc1 +454124,Cn1nccc1C(=O)NCC(C(=O)O)c1ccccc1,272.10406,[M-H]-,60.0,val,Cn1nccc1C(=O)NCC(C(=O)O)c1ccccc1 +454125,Cn1nccc1C(=O)NCC(C(=O)O)c1ccccc1,272.10406,[M-H]-,15.0,val,Cn1nccc1C(=O)NCC(C(=O)O)c1ccccc1 +454126,Cn1nccc1C(=O)NCC(C(=O)O)c1ccccc1,272.10406,[M-H]-,20.0,val,Cn1nccc1C(=O)NCC(C(=O)O)c1ccccc1 +454127,O=C(c1ccccc1)N1CCC(c2n[nH]c(=O)o2)CC1,272.10406,[M-H]-,20.0,val,O=C(c1ccccc1)N1CCC(c2n[nH]c(=O)o2)CC1 +454128,Cn1nc(C(=O)N2CCC(C(=O)O)C2)c2ccccc21,272.10406,[M-H]-,20.0,val,Cn1nc(C(=O)N2CCC(C(=O)O)C2)c2ccccc21 +454129,Cn1nc(C(=O)N2CCC(C(=O)O)C2)c2ccccc21,272.10406,[M-H]-,20.0,val,Cn1nc(C(=O)N2CCC(C(=O)O)C2)c2ccccc21 +454130,Cn1nc(C(=O)N2CCC(C(=O)O)C2)c2ccccc21,272.10406,[M-H]-,60.0,val,Cn1nc(C(=O)N2CCC(C(=O)O)C2)c2ccccc21 +454131,Cn1nc(C(=O)N2CCC(C(=O)O)C2)c2ccccc21,272.10406,[M-H]-,30.0,val,Cn1nc(C(=O)N2CCC(C(=O)O)C2)c2ccccc21 +454132,Cn1nc(C(=O)N2CCC(C(=O)O)C2)c2ccccc21,272.10406,[M-H]-,20.0,val,Cn1nc(C(=O)N2CCC(C(=O)O)C2)c2ccccc21 +454133,COC(=O)c1c(NC(=O)[C@H](C)c2ccccc2)cn[nH]1,272.10406,[M-H]-,20.0,val,COC(=O)c1[nH]ncc1NC(=O)[C@H](C)c1ccccc1 +454134,COC(=O)c1c(NC(=O)[C@H](C)c2ccccc2)cn[nH]1,272.10406,[M-H]-,20.0,val,COC(=O)c1[nH]ncc1NC(=O)[C@H](C)c1ccccc1 +454135,COC(=O)c1c(NC(=O)[C@H](C)c2ccccc2)cn[nH]1,272.10406,[M-H]-,30.0,val,COC(=O)c1[nH]ncc1NC(=O)[C@H](C)c1ccccc1 +454136,COC(=O)c1c(NC(=O)[C@H](C)c2ccccc2)cn[nH]1,272.10406,[M-H]-,60.0,val,COC(=O)c1[nH]ncc1NC(=O)[C@H](C)c1ccccc1 +454137,COC(=O)c1n[nH]c2c1cc(C(=O)N1CCCC1)cc2,272.10406,[M-H]-,20.0,val,COC(=O)c1n[nH]c2ccc(C(=O)N3CCCC3)cc12 +454138,COC(=O)c1n[nH]c2c1cc(C(=O)N1CCCC1)cc2,272.10406,[M-H]-,20.0,val,COC(=O)c1n[nH]c2ccc(C(=O)N3CCCC3)cc12 +454139,COC(=O)c1n[nH]c2c1cc(C(=O)N1CCCC1)cc2,272.10406,[M-H]-,60.0,val,COC(=O)c1n[nH]c2ccc(C(=O)N3CCCC3)cc12 +454140,COC(=O)c1n[nH]c2c1cc(C(=O)N1CCCC1)cc2,272.10406,[M-H]-,20.0,val,COC(=O)c1n[nH]c2ccc(C(=O)N3CCCC3)cc12 +454141,COC(=O)c1n[nH]c2c1cc(C(=O)N1CCCC1)cc2,272.10406,[M-H]-,60.0,val,COC(=O)c1n[nH]c2ccc(C(=O)N3CCCC3)cc12 +454142,COC(=O)c1n[nH]c2c1cc(C(=O)N1CCCC1)cc2,272.10406,[M-H]-,20.0,val,COC(=O)c1n[nH]c2ccc(C(=O)N3CCCC3)cc12 +454143,C[C@@H]1C(=O)N(c2cc3c(cc2)CCC(=O)N3)C(=O)N1C,274.11862,[M+H]+,20.0,val,C[C@@H]1C(=O)N(c2ccc3c(c2)NC(=O)CC3)C(=O)N1C +454144,C[C@@H]1C(=O)N(c2cc3c(cc2)CCC(=O)N3)C(=O)N1C,274.11862,[M+H]+,20.0,val,C[C@@H]1C(=O)N(c2ccc3c(c2)NC(=O)CC3)C(=O)N1C +454145,C[C@@H]1C(=O)N(c2cc3c(cc2)CCC(=O)N3)C(=O)N1C,274.11862,[M+H]+,60.0,val,C[C@@H]1C(=O)N(c2ccc3c(c2)NC(=O)CC3)C(=O)N1C +454146,C[C@@H]1C(=O)N(c2cc3c(cc2)CCC(=O)N3)C(=O)N1C,274.11862,[M+H]+,20.0,val,C[C@@H]1C(=O)N(c2ccc3c(c2)NC(=O)CC3)C(=O)N1C +454147,C[C@@H]1C(=O)N(c2cc3c(cc2)CCC(=O)N3)C(=O)N1C,274.11862,[M+H]+,45.0,val,C[C@@H]1C(=O)N(c2ccc3c(c2)NC(=O)CC3)C(=O)N1C +454148,O=C(O)C1CCCN1C(=O)Cc1c2ccccc2n[nH]1,274.11862,[M+H]+,20.0,val,O=C(O)C1CCCN1C(=O)Cc1[nH]nc2ccccc12 +454149,O=C(O)C1CCCN1C(=O)Cc1c2ccccc2n[nH]1,274.11862,[M+H]+,20.0,val,O=C(O)C1CCCN1C(=O)Cc1[nH]nc2ccccc12 +454150,O=C(O)C1CCCN1C(=O)Cc1c2ccccc2n[nH]1,274.11862,[M+H]+,60.0,val,O=C(O)C1CCCN1C(=O)Cc1[nH]nc2ccccc12 +454151,O=C(O)C1CCCN1C(=O)Cc1c2ccccc2n[nH]1,274.11862,[M+H]+,30.0,val,O=C(O)C1CCCN1C(=O)Cc1[nH]nc2ccccc12 +454152,O=C(O)C1CCCN1C(=O)Cc1c2ccccc2n[nH]1,274.11862,[M+H]+,20.0,val,O=C(O)C1CCCN1C(=O)Cc1[nH]nc2ccccc12 +454153,O=C(c1ccccc1)N1CCC(c2n[nH]c(=O)o2)CC1,274.11862,[M+H]+,20.0,val,O=C(c1ccccc1)N1CCC(c2n[nH]c(=O)o2)CC1 +454154,O=C(c1ccccc1)N1CCC(c2n[nH]c(=O)o2)CC1,274.11862,[M+H]+,20.0,val,O=C(c1ccccc1)N1CCC(c2n[nH]c(=O)o2)CC1 +454155,O=C(c1ccccc1)N1CCC(c2n[nH]c(=O)o2)CC1,274.11862,[M+H]+,60.0,val,O=C(c1ccccc1)N1CCC(c2n[nH]c(=O)o2)CC1 +454156,O=C(c1ccccc1)N1CCC(c2n[nH]c(=O)o2)CC1,274.11862,[M+H]+,30.0,val,O=C(c1ccccc1)N1CCC(c2n[nH]c(=O)o2)CC1 +454157,O=C(c1ccccc1)N1CCC(c2n[nH]c(=O)o2)CC1,274.11862,[M+H]+,20.0,val,O=C(c1ccccc1)N1CCC(c2n[nH]c(=O)o2)CC1 +454158,O=C(O)CCCCNC(=O)c1cc2nccnc2cc1,274.11862,[M+H]+,20.0,val,O=C(O)CCCCNC(=O)c1ccc2nccnc2c1 +454159,O=C(O)CCCCNC(=O)c1cc2nccnc2cc1,274.11862,[M+H]+,20.0,val,O=C(O)CCCCNC(=O)c1ccc2nccnc2c1 +454160,O=C(O)CCCCNC(=O)c1cc2nccnc2cc1,274.11862,[M+H]+,60.0,val,O=C(O)CCCCNC(=O)c1ccc2nccnc2c1 +454161,O=C(O)CCCCNC(=O)c1cc2nccnc2cc1,274.11862,[M+H]+,15.0,val,O=C(O)CCCCNC(=O)c1ccc2nccnc2c1 +454162,O=C(O)CCCCNC(=O)c1cc2nccnc2cc1,274.11862,[M+H]+,20.0,val,O=C(O)CCCCNC(=O)c1ccc2nccnc2c1 +454163,Cn1nccc1C(=O)NCC(C(=O)O)c1ccccc1,274.11862,[M+H]+,20.0,val,Cn1nccc1C(=O)NCC(C(=O)O)c1ccccc1 +454164,Cn1nccc1C(=O)NCC(C(=O)O)c1ccccc1,274.11862,[M+H]+,20.0,val,Cn1nccc1C(=O)NCC(C(=O)O)c1ccccc1 +454165,Cn1nccc1C(=O)NCC(C(=O)O)c1ccccc1,274.11862,[M+H]+,60.0,val,Cn1nccc1C(=O)NCC(C(=O)O)c1ccccc1 +454166,Cn1nccc1C(=O)NCC(C(=O)O)c1ccccc1,274.11862,[M+H]+,30.0,val,Cn1nccc1C(=O)NCC(C(=O)O)c1ccccc1 +454167,Cn1nccc1C(=O)NCC(C(=O)O)c1ccccc1,274.11862,[M+H]+,20.0,val,Cn1nccc1C(=O)NCC(C(=O)O)c1ccccc1 +454168,COC(=O)c1c(NC(=O)[C@H](C)c2ccccc2)cn[nH]1,274.11862,[M+H]+,20.0,val,COC(=O)c1[nH]ncc1NC(=O)[C@H](C)c1ccccc1 +454169,COC(=O)c1c(NC(=O)[C@H](C)c2ccccc2)cn[nH]1,274.11862,[M+H]+,20.0,val,COC(=O)c1[nH]ncc1NC(=O)[C@H](C)c1ccccc1 +454170,COC(=O)c1c(NC(=O)[C@H](C)c2ccccc2)cn[nH]1,274.11862,[M+H]+,60.0,val,COC(=O)c1[nH]ncc1NC(=O)[C@H](C)c1ccccc1 +454171,COC(=O)c1c(NC(=O)[C@H](C)c2ccccc2)cn[nH]1,274.11862,[M+H]+,15.0,val,COC(=O)c1[nH]ncc1NC(=O)[C@H](C)c1ccccc1 +454172,COC(=O)c1c(NC(=O)[C@H](C)c2ccccc2)cn[nH]1,274.11862,[M+H]+,20.0,val,COC(=O)c1[nH]ncc1NC(=O)[C@H](C)c1ccccc1 +454173,O=C1CCC(NC(=O)C2CCc3c2nccc3)C(=O)N1,274.11862,[M+H]+,20.0,val,O=C1CCC(NC(=O)C2CCc3cccnc32)C(=O)N1 +454174,O=C1CCC(NC(=O)C2CCc3c2nccc3)C(=O)N1,274.11862,[M+H]+,20.0,val,O=C1CCC(NC(=O)C2CCc3cccnc32)C(=O)N1 +454175,O=C1CCC(NC(=O)C2CCc3c2nccc3)C(=O)N1,274.11862,[M+H]+,60.0,val,O=C1CCC(NC(=O)C2CCc3cccnc32)C(=O)N1 +454176,O=C1CCC(NC(=O)C2CCc3c2nccc3)C(=O)N1,274.11862,[M+H]+,30.0,val,O=C1CCC(NC(=O)C2CCc3cccnc32)C(=O)N1 +454177,O=C1CCC(NC(=O)C2CCc3c2nccc3)C(=O)N1,274.11862,[M+H]+,20.0,val,O=C1CCC(NC(=O)C2CCc3cccnc32)C(=O)N1 +454178,COC(=O)c1n[nH]c2c1cc(C(=O)N1CCCC1)cc2,274.11862,[M+H]+,20.0,val,COC(=O)c1n[nH]c2ccc(C(=O)N3CCCC3)cc12 +454179,COC(=O)c1n[nH]c2c1cc(C(=O)N1CCCC1)cc2,274.11862,[M+H]+,20.0,val,COC(=O)c1n[nH]c2ccc(C(=O)N3CCCC3)cc12 +454180,COC(=O)c1n[nH]c2c1cc(C(=O)N1CCCC1)cc2,274.11862,[M+H]+,60.0,val,COC(=O)c1n[nH]c2ccc(C(=O)N3CCCC3)cc12 +454181,COC(=O)c1n[nH]c2c1cc(C(=O)N1CCCC1)cc2,274.11862,[M+H]+,30.0,val,COC(=O)c1n[nH]c2ccc(C(=O)N3CCCC3)cc12 +454182,COC(=O)c1n[nH]c2c1cc(C(=O)N1CCCC1)cc2,274.11862,[M+H]+,20.0,val,COC(=O)c1n[nH]c2ccc(C(=O)N3CCCC3)cc12 +454183,Cn1nc(C(=O)N2CCC(C(=O)O)C2)c2ccccc21,274.11862,[M+H]+,30.0,val,Cn1nc(C(=O)N2CCC(C(=O)O)C2)c2ccccc21 +454184,Cn1nc(C(=O)N2CCC(C(=O)O)C2)c2ccccc21,274.11862,[M+H]+,30.0,val,Cn1nc(C(=O)N2CCC(C(=O)O)C2)c2ccccc21 +454185,Cn1nc(C(=O)N2CCC(C(=O)O)C2)c2ccccc21,274.11862,[M+H]+,20.0,val,Cn1nc(C(=O)N2CCC(C(=O)O)C2)c2ccccc21 +454186,Cn1nc(C(=O)N2CCC(C(=O)O)C2)c2ccccc21,274.11862,[M+H]+,60.0,val,Cn1nc(C(=O)N2CCC(C(=O)O)C2)c2ccccc21 +454187,Cn1nc(C(=O)N2CCC(C(=O)O)C2)c2ccccc21,274.11862,[M+H]+,30.0,val,Cn1nc(C(=O)N2CCC(C(=O)O)C2)c2ccccc21 +454188,CN1C(=O)CCC(N2Cc3c(N)cccc3C2=O)C1=O,318.10954,[M+FA]-,60.0,val,CN1C(=O)CCC(N2Cc3c(N)cccc3C2=O)C1=O +454189,CN1C(=O)CCC(N2Cc3c(N)cccc3C2=O)C1=O,318.10954,[M+FA]-,15.0,val,CN1C(=O)CCC(N2Cc3c(N)cccc3C2=O)C1=O +454190,CN1C(=O)CCC(N2Cc3c(N)cccc3C2=O)C1=O,318.10954,[M+FA]-,20.0,val,CN1C(=O)CCC(N2Cc3c(N)cccc3C2=O)C1=O +454191,CN1C(=O)CCC(N2Cc3c(N)cccc3C2=O)C1=O,274.11862,[M+H]+,20.0,val,CN1C(=O)CCC(N2Cc3c(N)cccc3C2=O)C1=O +454192,CN1C(=O)CCC(N2Cc3c(N)cccc3C2=O)C1=O,274.11862,[M+H]+,20.0,val,CN1C(=O)CCC(N2Cc3c(N)cccc3C2=O)C1=O +454193,CN1C(=O)CCC(N2Cc3c(N)cccc3C2=O)C1=O,274.11862,[M+H]+,60.0,val,CN1C(=O)CCC(N2Cc3c(N)cccc3C2=O)C1=O +454194,CN1C(=O)CCC(N2Cc3c(N)cccc3C2=O)C1=O,274.11862,[M+H]+,30.0,val,CN1C(=O)CCC(N2Cc3c(N)cccc3C2=O)C1=O +454195,CN1C(=O)CCC(N2Cc3c(N)cccc3C2=O)C1=O,274.11862,[M+H]+,20.0,val,CN1C(=O)CCC(N2Cc3c(N)cccc3C2=O)C1=O +454196,CCSc1nnc(NC(=O)C2CC2c2ccccc2)s1,304.05838,[M-H]-,20.0,val,CCSc1nnc(NC(=O)C2CC2c2ccccc2)s1 +454197,CCSc1nnc(NC(=O)C2CC2c2ccccc2)s1,304.05838,[M-H]-,20.0,val,CCSc1nnc(NC(=O)C2CC2c2ccccc2)s1 +454198,CCSc1nnc(NC(=O)C2CC2c2ccccc2)s1,304.05838,[M-H]-,60.0,val,CCSc1nnc(NC(=O)C2CC2c2ccccc2)s1 +454199,CCSc1nnc(NC(=O)C2CC2c2ccccc2)s1,304.05838,[M-H]-,30.0,val,CCSc1nnc(NC(=O)C2CC2c2ccccc2)s1 +454200,CCSc1nnc(NC(=O)C2CC2c2ccccc2)s1,304.05838,[M-H]-,20.0,val,CCSc1nnc(NC(=O)C2CC2c2ccccc2)s1 +454201,CCSc1nnc(NC(=O)C2CC2c2ccccc2)s1,304.05838,[M-H]-,60.0,val,CCSc1nnc(NC(=O)C2CC2c2ccccc2)s1 +454202,CCSc1nnc(NC(=O)C2CC2c2ccccc2)s1,304.05838,[M-H]-,30.0,val,CCSc1nnc(NC(=O)C2CC2c2ccccc2)s1 +454203,CCSc1nnc(NC(=O)C2CC2c2ccccc2)s1,304.05838,[M-H]-,20.0,val,CCSc1nnc(NC(=O)C2CC2c2ccccc2)s1 +454204,CCSc1nnc(NC(=O)C2CC2c2ccccc2)s1,304.05838,[M-H]-,20.0,val,CCSc1nnc(NC(=O)C2CC2c2ccccc2)s1 +454205,CCSc1nnc(NC(=O)C2CC2c2ccccc2)s1,304.05838,[M-H]-,20.0,val,CCSc1nnc(NC(=O)C2CC2c2ccccc2)s1 +454206,CCSc1nnc(NC(=O)C2CC2c2ccccc2)s1,304.05838,[M-H]-,60.0,val,CCSc1nnc(NC(=O)C2CC2c2ccccc2)s1 +454207,CCSc1nnc(NC(=O)C2CC2c2ccccc2)s1,304.05838,[M-H]-,30.0,val,CCSc1nnc(NC(=O)C2CC2c2ccccc2)s1 +454208,CCSc1nnc(NC(=O)C2CC2c2ccccc2)s1,304.05838,[M-H]-,20.0,val,CCSc1nnc(NC(=O)C2CC2c2ccccc2)s1 +454209,CCSc1nnc(NC(=O)C2CC2c2ccccc2)s1,304.05838,[M-H]-,20.0,val,CCSc1nnc(NC(=O)C2CC2c2ccccc2)s1 +454210,CCSc1nnc(NC(=O)C2CC2c2ccccc2)s1,304.05838,[M-H]-,30.0,val,CCSc1nnc(NC(=O)C2CC2c2ccccc2)s1 +454211,CCSc1nnc(NC(=O)C2CC2c2ccccc2)s1,304.05838,[M-H]-,60.0,val,CCSc1nnc(NC(=O)C2CC2c2ccccc2)s1 +454212,COc1c(C)cnc(CSc2nc3sccc3[nH]2)c1C,304.05838,[M-H]-,20.0,val,COc1c(C)cnc(CSc2nc3sccc3[nH]2)c1C +454213,COc1c(C)cnc(CSc2nc3sccc3[nH]2)c1C,304.05838,[M-H]-,20.0,val,COc1c(C)cnc(CSc2nc3sccc3[nH]2)c1C +454214,COc1c(C)cnc(CSc2nc3sccc3[nH]2)c1C,304.05838,[M-H]-,60.0,val,COc1c(C)cnc(CSc2nc3sccc3[nH]2)c1C +454215,COc1c(C)cnc(CSc2nc3sccc3[nH]2)c1C,304.05838,[M-H]-,30.0,val,COc1c(C)cnc(CSc2nc3sccc3[nH]2)c1C +454216,COc1c(C)cnc(CSc2nc3sccc3[nH]2)c1C,304.05838,[M-H]-,20.0,val,COc1c(C)cnc(CSc2nc3sccc3[nH]2)c1C +454217,COc1c(C)cnc(CSc2nc3sccc3[nH]2)c1C,306.07293,[M+H]+,20.0,val,COc1c(C)cnc(CSc2nc3sccc3[nH]2)c1C +454218,COc1c(C)cnc(CSc2nc3sccc3[nH]2)c1C,306.07293,[M+H]+,20.0,val,COc1c(C)cnc(CSc2nc3sccc3[nH]2)c1C +454219,COc1c(C)cnc(CSc2nc3sccc3[nH]2)c1C,306.07293,[M+H]+,60.0,val,COc1c(C)cnc(CSc2nc3sccc3[nH]2)c1C +454220,COc1c(C)cnc(CSc2nc3sccc3[nH]2)c1C,306.07293,[M+H]+,30.0,val,COc1c(C)cnc(CSc2nc3sccc3[nH]2)c1C +454221,COc1c(C)cnc(CSc2nc3sccc3[nH]2)c1C,306.07293,[M+H]+,20.0,val,COc1c(C)cnc(CSc2nc3sccc3[nH]2)c1C +454222,COc1c(C)cnc(CSc2nc3sccc3[nH]2)c1C,306.07293,[M+H]+,60.0,val,COc1c(C)cnc(CSc2nc3sccc3[nH]2)c1C +454223,COc1c(C)cnc(CSc2nc3sccc3[nH]2)c1C,306.07293,[M+H]+,30.0,val,COc1c(C)cnc(CSc2nc3sccc3[nH]2)c1C +454224,COc1c(C)cnc(CSc2nc3sccc3[nH]2)c1C,306.07293,[M+H]+,20.0,val,COc1c(C)cnc(CSc2nc3sccc3[nH]2)c1C +454225,CCSc1nnc(NC(=O)C2CC2c2ccccc2)s1,306.07293,[M+H]+,20.0,val,CCSc1nnc(NC(=O)C2CC2c2ccccc2)s1 +454226,CCSc1nnc(NC(=O)C2CC2c2ccccc2)s1,306.07293,[M+H]+,20.0,val,CCSc1nnc(NC(=O)C2CC2c2ccccc2)s1 +454227,CCSc1nnc(NC(=O)C2CC2c2ccccc2)s1,306.07293,[M+H]+,60.0,val,CCSc1nnc(NC(=O)C2CC2c2ccccc2)s1 +454228,CCSc1nnc(NC(=O)C2CC2c2ccccc2)s1,306.07293,[M+H]+,30.0,val,CCSc1nnc(NC(=O)C2CC2c2ccccc2)s1 +454229,CCSc1nnc(NC(=O)C2CC2c2ccccc2)s1,306.07293,[M+H]+,20.0,val,CCSc1nnc(NC(=O)C2CC2c2ccccc2)s1 +454230,CCSc1nnc(NC(=O)C2CC2c2ccccc2)s1,306.07293,[M+H]+,60.0,val,CCSc1nnc(NC(=O)C2CC2c2ccccc2)s1 +454231,CCSc1nnc(NC(=O)C2CC2c2ccccc2)s1,306.07293,[M+H]+,30.0,val,CCSc1nnc(NC(=O)C2CC2c2ccccc2)s1 +454232,CCSc1nnc(NC(=O)C2CC2c2ccccc2)s1,306.07293,[M+H]+,20.0,val,CCSc1nnc(NC(=O)C2CC2c2ccccc2)s1 +454233,O=C1CN(C(=O)c2c(-c3ccncc3)[nH]nc2)CCCN1,284.1153,[M-H]-,20.0,val,O=C1CN(C(=O)c2cn[nH]c2-c2ccncc2)CCCN1 +454234,O=C1CN(C(=O)c2c(-c3ccncc3)[nH]nc2)CCCN1,284.1153,[M-H]-,20.0,val,O=C1CN(C(=O)c2cn[nH]c2-c2ccncc2)CCCN1 +454235,O=C1CN(C(=O)c2c(-c3ccncc3)[nH]nc2)CCCN1,284.1153,[M-H]-,60.0,val,O=C1CN(C(=O)c2cn[nH]c2-c2ccncc2)CCCN1 +454236,O=C1CN(C(=O)c2c(-c3ccncc3)[nH]nc2)CCCN1,284.1153,[M-H]-,20.0,val,O=C1CN(C(=O)c2cn[nH]c2-c2ccncc2)CCCN1 +454237,O=C1CN(C(=O)c2c(-c3ccncc3)[nH]nc2)CCCN1,284.1153,[M-H]-,45.0,val,O=C1CN(C(=O)c2cn[nH]c2-c2ccncc2)CCCN1 +454238,O=C1CN(C(=O)c2c(-c3ccncc3)[nH]nc2)CCCN1,284.1153,[M-H]-,60.0,val,O=C1CN(C(=O)c2cn[nH]c2-c2ccncc2)CCCN1 +454239,O=C1CN(C(=O)c2c(-c3ccncc3)[nH]nc2)CCCN1,284.1153,[M-H]-,20.0,val,O=C1CN(C(=O)c2cn[nH]c2-c2ccncc2)CCCN1 +454240,O=C1CN(C(=O)c2c(-c3ccncc3)[nH]nc2)CCCN1,284.1153,[M-H]-,45.0,val,O=C1CN(C(=O)c2cn[nH]c2-c2ccncc2)CCCN1 +454241,COCC1(Cc2nc(-c3cccn4ncnc34)no2)CC1,286.12985,[M+H]+,20.0,val,COCC1(Cc2nc(-c3cccn4ncnc34)no2)CC1 +454242,COCC1(Cc2nc(-c3cccn4ncnc34)no2)CC1,286.12985,[M+H]+,20.0,val,COCC1(Cc2nc(-c3cccn4ncnc34)no2)CC1 +454243,COCC1(Cc2nc(-c3cccn4ncnc34)no2)CC1,286.12985,[M+H]+,60.0,val,COCC1(Cc2nc(-c3cccn4ncnc34)no2)CC1 +454244,COCC1(Cc2nc(-c3cccn4ncnc34)no2)CC1,286.12985,[M+H]+,30.0,val,COCC1(Cc2nc(-c3cccn4ncnc34)no2)CC1 +454245,COCC1(Cc2nc(-c3cccn4ncnc34)no2)CC1,286.12985,[M+H]+,20.0,val,COCC1(Cc2nc(-c3cccn4ncnc34)no2)CC1 +454246,COCC1(Cc2nc(-c3cccn4ncnc34)no2)CC1,286.12985,[M+H]+,60.0,val,COCC1(Cc2nc(-c3cccn4ncnc34)no2)CC1 +454247,COCC1(Cc2nc(-c3cccn4ncnc34)no2)CC1,286.12985,[M+H]+,30.0,val,COCC1(Cc2nc(-c3cccn4ncnc34)no2)CC1 +454248,COCC1(Cc2nc(-c3cccn4ncnc34)no2)CC1,286.12985,[M+H]+,20.0,val,COCC1(Cc2nc(-c3cccn4ncnc34)no2)CC1 +454249,COCC1(Cc2nc(-c3cccn4ncnc34)no2)CC1,308.11179,[M+Na]+,30.0,val,COCC1(Cc2nc(-c3cccn4ncnc34)no2)CC1 +454250,COCC1(Cc2nc(-c3cccn4ncnc34)no2)CC1,308.11179,[M+Na]+,30.0,val,COCC1(Cc2nc(-c3cccn4ncnc34)no2)CC1 +454251,COCC1(Cc2nc(-c3cccn4ncnc34)no2)CC1,308.11179,[M+Na]+,60.0,val,COCC1(Cc2nc(-c3cccn4ncnc34)no2)CC1 +454252,COCC1(Cc2nc(-c3cccn4ncnc34)no2)CC1,308.11179,[M+Na]+,20.0,val,COCC1(Cc2nc(-c3cccn4ncnc34)no2)CC1 +454253,COCC1(Cc2nc(-c3cccn4ncnc34)no2)CC1,308.11179,[M+Na]+,30.0,val,COCC1(Cc2nc(-c3cccn4ncnc34)no2)CC1 +454254,CCn1ncc2c1c(=O)n(Cc1cc(=O)n(C)cc1)cn2,286.12985,[M+H]+,20.0,val,CCn1ncc2ncn(Cc3ccn(C)c(=O)c3)c(=O)c21 +454255,CCn1ncc2c1c(=O)n(Cc1cc(=O)n(C)cc1)cn2,286.12985,[M+H]+,20.0,val,CCn1ncc2ncn(Cc3ccn(C)c(=O)c3)c(=O)c21 +454256,CCn1ncc2c1c(=O)n(Cc1cc(=O)n(C)cc1)cn2,286.12985,[M+H]+,60.0,val,CCn1ncc2ncn(Cc3ccn(C)c(=O)c3)c(=O)c21 +454257,CCn1ncc2c1c(=O)n(Cc1cc(=O)n(C)cc1)cn2,286.12985,[M+H]+,20.0,val,CCn1ncc2ncn(Cc3ccn(C)c(=O)c3)c(=O)c21 +454258,CCn1ncc2c1c(=O)n(Cc1cc(=O)n(C)cc1)cn2,286.12985,[M+H]+,45.0,val,CCn1ncc2ncn(Cc3ccn(C)c(=O)c3)c(=O)c21 +454259,O=C1CN(C(=O)c2c(-c3ccncc3)[nH]nc2)CCCN1,286.12985,[M+H]+,20.0,val,O=C1CN(C(=O)c2cn[nH]c2-c2ccncc2)CCCN1 +454260,O=C1CN(C(=O)c2c(-c3ccncc3)[nH]nc2)CCCN1,286.12985,[M+H]+,20.0,val,O=C1CN(C(=O)c2cn[nH]c2-c2ccncc2)CCCN1 +454261,O=C1CN(C(=O)c2c(-c3ccncc3)[nH]nc2)CCCN1,286.12985,[M+H]+,60.0,val,O=C1CN(C(=O)c2cn[nH]c2-c2ccncc2)CCCN1 +454262,O=C1CN(C(=O)c2c(-c3ccncc3)[nH]nc2)CCCN1,286.12985,[M+H]+,15.0,val,O=C1CN(C(=O)c2cn[nH]c2-c2ccncc2)CCCN1 +454263,O=C1CN(C(=O)c2c(-c3ccncc3)[nH]nc2)CCCN1,286.12985,[M+H]+,20.0,val,O=C1CN(C(=O)c2cn[nH]c2-c2ccncc2)CCCN1 +454264,O=C1CN(C(=O)c2c(-c3ccncc3)[nH]nc2)CCCN1,286.12985,[M+H]+,45.0,val,O=C1CN(C(=O)c2cn[nH]c2-c2ccncc2)CCCN1 +454265,O=C1CN(C(=O)c2c(-c3ccncc3)[nH]nc2)CCCN1,286.12985,[M+H]+,60.0,val,O=C1CN(C(=O)c2cn[nH]c2-c2ccncc2)CCCN1 +454266,O=C1CN(C(=O)c2c(-c3ccncc3)[nH]nc2)CCCN1,286.12985,[M+H]+,20.0,val,O=C1CN(C(=O)c2cn[nH]c2-c2ccncc2)CCCN1 +454267,c1csc(C2CCN(c3c4cc[nH]c4ncn3)CC2)n1,286.11209,[M+H]+,20.0,val,c1csc(C2CCN(c3ncnc4[nH]ccc34)CC2)n1 +454268,c1csc(C2CCN(c3c4cc[nH]c4ncn3)CC2)n1,286.11209,[M+H]+,20.0,val,c1csc(C2CCN(c3ncnc4[nH]ccc34)CC2)n1 +454269,c1csc(C2CCN(c3c4cc[nH]c4ncn3)CC2)n1,286.11209,[M+H]+,60.0,val,c1csc(C2CCN(c3ncnc4[nH]ccc34)CC2)n1 +454270,c1csc(C2CCN(c3c4cc[nH]c4ncn3)CC2)n1,286.11209,[M+H]+,20.0,val,c1csc(C2CCN(c3ncnc4[nH]ccc34)CC2)n1 +454271,c1csc(C2CCN(c3c4cc[nH]c4ncn3)CC2)n1,286.11209,[M+H]+,60.0,val,c1csc(C2CCN(c3ncnc4[nH]ccc34)CC2)n1 +454272,c1csc(C2CCN(c3c4cc[nH]c4ncn3)CC2)n1,286.11209,[M+H]+,20.0,val,c1csc(C2CCN(c3ncnc4[nH]ccc34)CC2)n1 +454273,CN(C)C(=S)NN=C(c1ccccn1)c1ccccn1,286.11209,[M+H]+,20.0,val,CN(C)C(=S)NN=C(c1ccccn1)c1ccccn1 +454274,CN(C)C(=S)NN=C(c1ccccn1)c1ccccn1,286.11209,[M+H]+,20.0,val,CN(C)C(=S)NN=C(c1ccccn1)c1ccccn1 +454275,CN(C)C(=S)NN=C(c1ccccn1)c1ccccn1,286.11209,[M+H]+,60.0,val,CN(C)C(=S)NN=C(c1ccccn1)c1ccccn1 +454276,CN(C)C(=S)NN=C(c1ccccn1)c1ccccn1,286.11209,[M+H]+,15.0,val,CN(C)C(=S)NN=C(c1ccccn1)c1ccccn1 +454277,CN(C)C(=S)NN=C(c1ccccn1)c1ccccn1,286.11209,[M+H]+,20.0,val,CN(C)C(=S)NN=C(c1ccccn1)c1ccccn1 +454278,Cc1nnc(N2CCN(c3nsc4ccccc34)CC2)s1,318.08416,[M+H]+,20.0,val,Cc1nnc(N2CCN(c3nsc4ccccc34)CC2)s1 +454279,Cc1nnc(N2CCN(c3nsc4ccccc34)CC2)s1,318.08416,[M+H]+,20.0,val,Cc1nnc(N2CCN(c3nsc4ccccc34)CC2)s1 +454280,Cc1nnc(N2CCN(c3nsc4ccccc34)CC2)s1,318.08416,[M+H]+,45.0,val,Cc1nnc(N2CCN(c3nsc4ccccc34)CC2)s1 +454281,Cc1nnc(N2CCN(c3nsc4ccccc34)CC2)s1,318.08416,[M+H]+,60.0,val,Cc1nnc(N2CCN(c3nsc4ccccc34)CC2)s1 +454282,Cc1nnc(N2CCN(c3nsc4ccccc34)CC2)s1,318.08416,[M+H]+,20.0,val,Cc1nnc(N2CCN(c3nsc4ccccc34)CC2)s1 +454283,Cc1nnc(N2CCN(c3nsc4ccccc34)CC2)s1,318.08416,[M+H]+,45.0,val,Cc1nnc(N2CCN(c3nsc4ccccc34)CC2)s1 +454284,Cc1nnc(N2CCN(c3nsc4ccccc34)CC2)s1,318.08416,[M+H]+,60.0,val,Cc1nnc(N2CCN(c3nsc4ccccc34)CC2)s1 +454285,Cc1nnc(N2CCN(c3nsc4ccccc34)CC2)s1,318.08416,[M+H]+,20.0,val,Cc1nnc(N2CCN(c3nsc4ccccc34)CC2)s1 +454286,Brc1cnn(C2CC3CCC(C2)N3c2ncccn2)c1,334.06618,[M+H]+,20.0,val,Brc1cnn(C2CC3CCC(C2)N3c2ncccn2)c1 +454287,Brc1cnn(C2CC3CCC(C2)N3c2ncccn2)c1,334.06618,[M+H]+,20.0,val,Brc1cnn(C2CC3CCC(C2)N3c2ncccn2)c1 +454288,Brc1cnn(C2CC3CCC(C2)N3c2ncccn2)c1,334.06618,[M+H]+,60.0,val,Brc1cnn(C2CC3CCC(C2)N3c2ncccn2)c1 +454289,Brc1cnn(C2CC3CCC(C2)N3c2ncccn2)c1,334.06618,[M+H]+,30.0,val,Brc1cnn(C2CC3CCC(C2)N3c2ncccn2)c1 +454290,Brc1cnn(C2CC3CCC(C2)N3c2ncccn2)c1,334.06618,[M+H]+,20.0,val,Brc1cnn(C2CC3CCC(C2)N3c2ncccn2)c1 +454291,Brc1cnn(C2CC3CCC(C2)N3c2ncccn2)c1,334.06618,[M+H]+,60.0,val,Brc1cnn(C2CC3CCC(C2)N3c2ncccn2)c1 +454292,Brc1cnn(C2CC3CCC(C2)N3c2ncccn2)c1,334.06618,[M+H]+,30.0,val,Brc1cnn(C2CC3CCC(C2)N3c2ncccn2)c1 +454293,Brc1cnn(C2CC3CCC(C2)N3c2ncccn2)c1,334.06618,[M+H]+,20.0,val,Brc1cnn(C2CC3CCC(C2)N3c2ncccn2)c1 +454294,COc1cc(CNCc2ccco2)cc(Br)c1OC,326.03863,[M+H]+,20.0,val,COc1cc(CNCc2ccco2)cc(Br)c1OC +454295,COc1cc(CNCc2ccco2)cc(Br)c1OC,326.03863,[M+H]+,20.0,val,COc1cc(CNCc2ccco2)cc(Br)c1OC +454296,COc1cc(CNCc2ccco2)cc(Br)c1OC,326.03863,[M+H]+,60.0,val,COc1cc(CNCc2ccco2)cc(Br)c1OC +454297,COc1cc(CNCc2ccco2)cc(Br)c1OC,326.03863,[M+H]+,15.0,val,COc1cc(CNCc2ccco2)cc(Br)c1OC +454298,COc1cc(CNCc2ccco2)cc(Br)c1OC,326.03863,[M+H]+,20.0,val,COc1cc(CNCc2ccco2)cc(Br)c1OC +454299,COC(=O)CSC1CCN(C(=O)c2cccc(Br)c2)C1,358.0107,[M+H]+,20.0,val,COC(=O)CSC1CCN(C(=O)c2cccc(Br)c2)C1 +454300,COC(=O)CSC1CCN(C(=O)c2cccc(Br)c2)C1,358.0107,[M+H]+,20.0,val,COC(=O)CSC1CCN(C(=O)c2cccc(Br)c2)C1 +454301,COC(=O)CSC1CCN(C(=O)c2cccc(Br)c2)C1,358.0107,[M+H]+,60.0,val,COC(=O)CSC1CCN(C(=O)c2cccc(Br)c2)C1 +454302,COC(=O)CSC1CCN(C(=O)c2cccc(Br)c2)C1,358.0107,[M+H]+,30.0,val,COC(=O)CSC1CCN(C(=O)c2cccc(Br)c2)C1 +454303,COC(=O)CSC1CCN(C(=O)c2cccc(Br)c2)C1,358.0107,[M+H]+,20.0,val,COC(=O)CSC1CCN(C(=O)c2cccc(Br)c2)C1 +454304,COC1(C)CN(C(=O)Cn2nnc(-c3ccc(Cl)cc3)n2)C1,322.10653,[M+H]+,20.0,val,COC1(C)CN(C(=O)Cn2nnc(-c3ccc(Cl)cc3)n2)C1 +454305,COC1(C)CN(C(=O)Cn2nnc(-c3ccc(Cl)cc3)n2)C1,322.10653,[M+H]+,20.0,val,COC1(C)CN(C(=O)Cn2nnc(-c3ccc(Cl)cc3)n2)C1 +454306,COC1(C)CN(C(=O)Cn2nnc(-c3ccc(Cl)cc3)n2)C1,322.10653,[M+H]+,60.0,val,COC1(C)CN(C(=O)Cn2nnc(-c3ccc(Cl)cc3)n2)C1 +454307,COC1(C)CN(C(=O)Cn2nnc(-c3ccc(Cl)cc3)n2)C1,322.10653,[M+H]+,15.0,val,COC1(C)CN(C(=O)Cn2nnc(-c3ccc(Cl)cc3)n2)C1 +454308,COC1(C)CN(C(=O)Cn2nnc(-c3ccc(Cl)cc3)n2)C1,322.10653,[M+H]+,20.0,val,COC1(C)CN(C(=O)Cn2nnc(-c3ccc(Cl)cc3)n2)C1 +454309,COc1nc(CNC(=O)c2ccccc2Cl)nc(N(C)C)n1,322.10653,[M+H]+,20.0,val,COc1nc(CNC(=O)c2ccccc2Cl)nc(N(C)C)n1 +454310,COc1nc(CNC(=O)c2ccccc2Cl)nc(N(C)C)n1,322.10653,[M+H]+,20.0,val,COc1nc(CNC(=O)c2ccccc2Cl)nc(N(C)C)n1 +454311,COc1nc(CNC(=O)c2ccccc2Cl)nc(N(C)C)n1,322.10653,[M+H]+,45.0,val,COc1nc(CNC(=O)c2ccccc2Cl)nc(N(C)C)n1 +454312,COc1nc(CNC(=O)c2ccccc2Cl)nc(N(C)C)n1,322.10653,[M+H]+,60.0,val,COc1nc(CNC(=O)c2ccccc2Cl)nc(N(C)C)n1 +454313,COc1nc(CNC(=O)c2ccccc2Cl)nc(N(C)C)n1,322.10653,[M+H]+,20.0,val,COc1nc(CNC(=O)c2ccccc2Cl)nc(N(C)C)n1 +454314,COc1nc(CNC(=O)c2ccccc2Cl)nc(N(C)C)n1,322.10653,[M+H]+,45.0,val,COc1nc(CNC(=O)c2ccccc2Cl)nc(N(C)C)n1 +454315,COc1nc(CNC(=O)c2ccccc2Cl)nc(N(C)C)n1,322.10653,[M+H]+,60.0,val,COc1nc(CNC(=O)c2ccccc2Cl)nc(N(C)C)n1 +454316,COc1nc(CNC(=O)c2ccccc2Cl)nc(N(C)C)n1,322.10653,[M+H]+,20.0,val,COc1nc(CNC(=O)c2ccccc2Cl)nc(N(C)C)n1 +454317,CN(c1ncc(Cl)cn1)C1CCN(C(=O)c2ccno2)CC1,322.10653,[M+H]+,20.0,val,CN(c1ncc(Cl)cn1)C1CCN(C(=O)c2ccno2)CC1 +454318,CN(c1ncc(Cl)cn1)C1CCN(C(=O)c2ccno2)CC1,322.10653,[M+H]+,20.0,val,CN(c1ncc(Cl)cn1)C1CCN(C(=O)c2ccno2)CC1 +454319,CN(c1ncc(Cl)cn1)C1CCN(C(=O)c2ccno2)CC1,322.10653,[M+H]+,60.0,val,CN(c1ncc(Cl)cn1)C1CCN(C(=O)c2ccno2)CC1 +454320,CN(c1ncc(Cl)cn1)C1CCN(C(=O)c2ccno2)CC1,322.10653,[M+H]+,30.0,val,CN(c1ncc(Cl)cn1)C1CCN(C(=O)c2ccno2)CC1 +454321,CN(c1ncc(Cl)cn1)C1CCN(C(=O)c2ccno2)CC1,322.10653,[M+H]+,20.0,val,CN(c1ncc(Cl)cn1)C1CCN(C(=O)c2ccno2)CC1 +454322,COc1cnc(OC2CCN(c3ncc(Cl)cn3)CC2)nc1,322.10653,[M+H]+,20.0,val,COc1cnc(OC2CCN(c3ncc(Cl)cn3)CC2)nc1 +454323,COc1cnc(OC2CCN(c3ncc(Cl)cn3)CC2)nc1,322.10653,[M+H]+,20.0,val,COc1cnc(OC2CCN(c3ncc(Cl)cn3)CC2)nc1 +454324,COc1cnc(OC2CCN(c3ncc(Cl)cn3)CC2)nc1,322.10653,[M+H]+,60.0,val,COc1cnc(OC2CCN(c3ncc(Cl)cn3)CC2)nc1 +454325,COc1cnc(OC2CCN(c3ncc(Cl)cn3)CC2)nc1,322.10653,[M+H]+,15.0,val,COc1cnc(OC2CCN(c3ncc(Cl)cn3)CC2)nc1 +454326,COc1cnc(OC2CCN(c3ncc(Cl)cn3)CC2)nc1,322.10653,[M+H]+,20.0,val,COc1cnc(OC2CCN(c3ncc(Cl)cn3)CC2)nc1 +454327,Cc1nc(N2CC(Cn3cc(Cl)cn3)C2)c2cnn(C)c2n1,318.12285,[M+H]+,20.0,val,Cc1nc(N2CC(Cn3cc(Cl)cn3)C2)c2cnn(C)c2n1 +454328,Cc1nc(N2CC(Cn3cc(Cl)cn3)C2)c2cnn(C)c2n1,318.12285,[M+H]+,20.0,val,Cc1nc(N2CC(Cn3cc(Cl)cn3)C2)c2cnn(C)c2n1 +454329,Cc1nc(N2CC(Cn3cc(Cl)cn3)C2)c2cnn(C)c2n1,318.12285,[M+H]+,45.0,val,Cc1nc(N2CC(Cn3cc(Cl)cn3)C2)c2cnn(C)c2n1 +454330,Cc1nc(N2CC(Cn3cc(Cl)cn3)C2)c2cnn(C)c2n1,318.12285,[M+H]+,60.0,val,Cc1nc(N2CC(Cn3cc(Cl)cn3)C2)c2cnn(C)c2n1 +454331,Cc1nc(N2CC(Cn3cc(Cl)cn3)C2)c2cnn(C)c2n1,318.12285,[M+H]+,20.0,val,Cc1nc(N2CC(Cn3cc(Cl)cn3)C2)c2cnn(C)c2n1 +454332,Cc1nc(N2CC(Cn3cc(Cl)cn3)C2)c2cnn(C)c2n1,318.12285,[M+H]+,20.0,val,Cc1nc(N2CC(Cn3cc(Cl)cn3)C2)c2cnn(C)c2n1 +454333,Cc1nc(N2CC(Cn3cc(Cl)cn3)C2)c2cnn(C)c2n1,318.12285,[M+H]+,60.0,val,Cc1nc(N2CC(Cn3cc(Cl)cn3)C2)c2cnn(C)c2n1 +454334,Cc1nc(N2CC(Cn3cc(Cl)cn3)C2)c2cnn(C)c2n1,318.12285,[M+H]+,45.0,val,Cc1nc(N2CC(Cn3cc(Cl)cn3)C2)c2cnn(C)c2n1 +454335,O=C(CCCn1cnnn1)NCCn1cnc2cc(Cl)ccc21,368.07989,[M+Cl]-,20.0,val,O=C(CCCn1cnnn1)NCCn1cnc2cc(Cl)ccc21 +454336,O=C(CCCn1cnnn1)NCCn1cnc2cc(Cl)ccc21,368.07989,[M+Cl]-,20.0,val,O=C(CCCn1cnnn1)NCCn1cnc2cc(Cl)ccc21 +454337,O=C(CCCn1cnnn1)NCCn1cnc2cc(Cl)ccc21,368.07989,[M+Cl]-,60.0,val,O=C(CCCn1cnnn1)NCCn1cnc2cc(Cl)ccc21 +454338,O=C(CCCn1cnnn1)NCCn1cnc2cc(Cl)ccc21,368.07989,[M+Cl]-,30.0,val,O=C(CCCn1cnnn1)NCCn1cnc2cc(Cl)ccc21 +454339,O=C(CCCn1cnnn1)NCCn1cnc2cc(Cl)ccc21,368.07989,[M+Cl]-,20.0,val,O=C(CCCn1cnnn1)NCCn1cnc2cc(Cl)ccc21 +454340,O=C(CCCn1cnnn1)NCCn1cnc2cc(Cl)ccc21,378.10869,[M+FA]-,20.0,val,O=C(CCCn1cnnn1)NCCn1cnc2cc(Cl)ccc21 +454341,O=C(CCCn1cnnn1)NCCn1cnc2cc(Cl)ccc21,378.10869,[M+FA]-,20.0,val,O=C(CCCn1cnnn1)NCCn1cnc2cc(Cl)ccc21 +454342,O=C(CCCn1cnnn1)NCCn1cnc2cc(Cl)ccc21,378.10869,[M+FA]-,60.0,val,O=C(CCCn1cnnn1)NCCn1cnc2cc(Cl)ccc21 +454343,O=C(CCCn1cnnn1)NCCn1cnc2cc(Cl)ccc21,378.10869,[M+FA]-,15.0,val,O=C(CCCn1cnnn1)NCCn1cnc2cc(Cl)ccc21 +454344,O=C(CCCn1cnnn1)NCCn1cnc2cc(Cl)ccc21,378.10869,[M+FA]-,20.0,val,O=C(CCCn1cnnn1)NCCn1cnc2cc(Cl)ccc21 +454345,O=C(CCCn1cnnn1)NCCn1cnc2cc(Cl)ccc21,378.10869,[M+FA]-,60.0,val,O=C(CCCn1cnnn1)NCCn1cnc2cc(Cl)ccc21 +454346,O=C(CCCn1cnnn1)NCCn1cnc2cc(Cl)ccc21,378.10869,[M+FA]-,20.0,val,O=C(CCCn1cnnn1)NCCn1cnc2cc(Cl)ccc21 +454347,O=C(CCCn1cnnn1)NCCn1cnc2cc(Cl)ccc21,378.10869,[M+FA]-,15.0,val,O=C(CCCn1cnnn1)NCCn1cnc2cc(Cl)ccc21 +454348,O=C(CCCn1cnnn1)NCCn1cnc2cc(Cl)ccc21,334.11776,[M+H]+,20.0,val,O=C(CCCn1cnnn1)NCCn1cnc2cc(Cl)ccc21 +454349,O=C(CCCn1cnnn1)NCCn1cnc2cc(Cl)ccc21,334.11776,[M+H]+,20.0,val,O=C(CCCn1cnnn1)NCCn1cnc2cc(Cl)ccc21 +454350,O=C(CCCn1cnnn1)NCCn1cnc2cc(Cl)ccc21,334.11776,[M+H]+,60.0,val,O=C(CCCn1cnnn1)NCCn1cnc2cc(Cl)ccc21 +454351,O=C(CCCn1cnnn1)NCCn1cnc2cc(Cl)ccc21,334.11776,[M+H]+,30.0,val,O=C(CCCn1cnnn1)NCCn1cnc2cc(Cl)ccc21 +454352,O=C(CCCn1cnnn1)NCCn1cnc2cc(Cl)ccc21,334.11776,[M+H]+,20.0,val,O=C(CCCn1cnnn1)NCCn1cnc2cc(Cl)ccc21 +454353,O=C(CCCn1cnnn1)NCCn1cnc2cc(Cl)ccc21,334.11776,[M+H]+,30.0,val,O=C(CCCn1cnnn1)NCCn1cnc2cc(Cl)ccc21 +454354,O=C(CCCn1cnnn1)NCCn1cnc2cc(Cl)ccc21,334.11776,[M+H]+,20.0,val,O=C(CCCn1cnnn1)NCCn1cnc2cc(Cl)ccc21 +454355,O=C(CCCn1cnnn1)NCCn1cnc2cc(Cl)ccc21,334.11776,[M+H]+,60.0,val,O=C(CCCn1cnnn1)NCCn1cnc2cc(Cl)ccc21 +454356,COc1cc2c(cc1)[nH]cc2C1=CCNCC1,229.13354,[M+H]+,20.0,val,COc1ccc2[nH]cc(C3=CCNCC3)c2c1 +454357,COc1cc2c(cc1)[nH]cc2C1=CCNCC1,229.13354,[M+H]+,20.0,val,COc1ccc2[nH]cc(C3=CCNCC3)c2c1 +454358,COc1cc2c(cc1)[nH]cc2C1=CCNCC1,229.13354,[M+H]+,60.0,val,COc1ccc2[nH]cc(C3=CCNCC3)c2c1 +454359,COc1cc2c(cc1)[nH]cc2C1=CCNCC1,229.13354,[M+H]+,15.0,val,COc1ccc2[nH]cc(C3=CCNCC3)c2c1 +454360,COc1cc2c(cc1)[nH]cc2C1=CCNCC1,229.13354,[M+H]+,20.0,val,COc1ccc2[nH]cc(C3=CCNCC3)c2c1 +454361,COc1c2n(cc(C(=O)O)c1=O)C[C@@H]1OCC[C@@H](C)N1C2=O,353.09904,[M+FA]-,20.0,val,COc1c2n(cc(C(=O)O)c1=O)C[C@@H]1OCC[C@@H](C)N1C2=O +454362,COc1c2n(cc(C(=O)O)c1=O)C[C@@H]1OCC[C@@H](C)N1C2=O,353.09904,[M+FA]-,20.0,val,COc1c2n(cc(C(=O)O)c1=O)C[C@@H]1OCC[C@@H](C)N1C2=O +454363,COc1c2n(cc(C(=O)O)c1=O)C[C@@H]1OCC[C@@H](C)N1C2=O,353.09904,[M+FA]-,60.0,val,COc1c2n(cc(C(=O)O)c1=O)C[C@@H]1OCC[C@@H](C)N1C2=O +454364,COc1c2n(cc(C(=O)O)c1=O)C[C@@H]1OCC[C@@H](C)N1C2=O,353.09904,[M+FA]-,15.0,val,COc1c2n(cc(C(=O)O)c1=O)C[C@@H]1OCC[C@@H](C)N1C2=O +454365,COc1c2n(cc(C(=O)O)c1=O)C[C@@H]1OCC[C@@H](C)N1C2=O,353.09904,[M+FA]-,20.0,val,COc1c2n(cc(C(=O)O)c1=O)C[C@@H]1OCC[C@@H](C)N1C2=O +454366,COc1c2n(cc(C(=O)O)c1=O)C[C@@H]1OCC[C@@H](C)N1C2=O,353.09904,[M+FA]-,15.0,val,COc1c2n(cc(C(=O)O)c1=O)C[C@@H]1OCC[C@@H](C)N1C2=O +454367,COc1c2n(cc(C(=O)O)c1=O)C[C@@H]1OCC[C@@H](C)N1C2=O,353.09904,[M+FA]-,60.0,val,COc1c2n(cc(C(=O)O)c1=O)C[C@@H]1OCC[C@@H](C)N1C2=O +454368,COc1c2n(cc(C(=O)O)c1=O)C[C@@H]1OCC[C@@H](C)N1C2=O,353.09904,[M+FA]-,20.0,val,COc1c2n(cc(C(=O)O)c1=O)C[C@@H]1OCC[C@@H](C)N1C2=O +454369,COc1c2n(cc(C(=O)O)c1=O)C[C@@H]1OCC[C@@H](C)N1C2=O,309.10811,[M+H]+,20.0,val,COc1c2n(cc(C(=O)O)c1=O)C[C@@H]1OCC[C@@H](C)N1C2=O +454370,COc1c2n(cc(C(=O)O)c1=O)C[C@@H]1OCC[C@@H](C)N1C2=O,309.10811,[M+H]+,20.0,val,COc1c2n(cc(C(=O)O)c1=O)C[C@@H]1OCC[C@@H](C)N1C2=O +454371,COc1c2n(cc(C(=O)O)c1=O)C[C@@H]1OCC[C@@H](C)N1C2=O,309.10811,[M+H]+,60.0,val,COc1c2n(cc(C(=O)O)c1=O)C[C@@H]1OCC[C@@H](C)N1C2=O +454372,COc1c2n(cc(C(=O)O)c1=O)C[C@@H]1OCC[C@@H](C)N1C2=O,309.10811,[M+H]+,20.0,val,COc1c2n(cc(C(=O)O)c1=O)C[C@@H]1OCC[C@@H](C)N1C2=O +454373,COc1c2n(cc(C(=O)O)c1=O)C[C@@H]1OCC[C@@H](C)N1C2=O,309.10811,[M+H]+,20.0,val,COc1c2n(cc(C(=O)O)c1=O)C[C@@H]1OCC[C@@H](C)N1C2=O +454374,COc1c2n(cc(C(=O)O)c1=O)C[C@@H]1OCC[C@@H](C)N1C2=O,309.10811,[M+H]+,60.0,val,COc1c2n(cc(C(=O)O)c1=O)C[C@@H]1OCC[C@@H](C)N1C2=O +454375,Cc1nc2c(C(=O)NCc3c(C)n(C)nc3)cnn2cc1,285.14583,[M+H]+,20.0,val,Cc1ccn2ncc(C(=O)NCc3cnn(C)c3C)c2n1 +454376,Cc1nc2c(C(=O)NCc3c(C)n(C)nc3)cnn2cc1,285.14583,[M+H]+,20.0,val,Cc1ccn2ncc(C(=O)NCc3cnn(C)c3C)c2n1 +454377,Cc1nc2c(C(=O)NCc3c(C)n(C)nc3)cnn2cc1,285.14583,[M+H]+,60.0,val,Cc1ccn2ncc(C(=O)NCc3cnn(C)c3C)c2n1 +454378,Cc1nc2c(C(=O)NCc3c(C)n(C)nc3)cnn2cc1,285.14583,[M+H]+,15.0,val,Cc1ccn2ncc(C(=O)NCc3cnn(C)c3C)c2n1 +454379,Cc1nc2c(C(=O)NCc3c(C)n(C)nc3)cnn2cc1,285.14583,[M+H]+,20.0,val,Cc1ccn2ncc(C(=O)NCc3cnn(C)c3C)c2n1 +454380,Cc1noc(C2CCCN(c3c4cc[nH]c4ncn3)C2)n1,285.14583,[M+H]+,20.0,val,Cc1noc(C2CCCN(c3ncnc4[nH]ccc34)C2)n1 +454381,Cc1noc(C2CCCN(c3c4cc[nH]c4ncn3)C2)n1,285.14583,[M+H]+,20.0,val,Cc1noc(C2CCCN(c3ncnc4[nH]ccc34)C2)n1 +454382,Cc1noc(C2CCCN(c3c4cc[nH]c4ncn3)C2)n1,285.14583,[M+H]+,60.0,val,Cc1noc(C2CCCN(c3ncnc4[nH]ccc34)C2)n1 +454383,Cc1noc(C2CCCN(c3c4cc[nH]c4ncn3)C2)n1,285.14583,[M+H]+,15.0,val,Cc1noc(C2CCCN(c3ncnc4[nH]ccc34)C2)n1 +454384,Cc1noc(C2CCCN(c3c4cc[nH]c4ncn3)C2)n1,285.14583,[M+H]+,20.0,val,Cc1noc(C2CCCN(c3ncnc4[nH]ccc34)C2)n1 +454385,Cc1noc(C2CCCN(c3c4cc[nH]c4ncn3)C2)n1,285.14583,[M+H]+,45.0,val,Cc1noc(C2CCCN(c3ncnc4[nH]ccc34)C2)n1 +454386,Cc1noc(C2CCCN(c3c4cc[nH]c4ncn3)C2)n1,285.14583,[M+H]+,60.0,val,Cc1noc(C2CCCN(c3ncnc4[nH]ccc34)C2)n1 +454387,Cc1noc(C2CCCN(c3c4cc[nH]c4ncn3)C2)n1,285.14583,[M+H]+,20.0,val,Cc1noc(C2CCCN(c3ncnc4[nH]ccc34)C2)n1 +454388,Cn1ncc2c(Nc3ccccc3)nc(NCCO)nc21,285.14583,[M+H]+,20.0,val,Cn1ncc2c(Nc3ccccc3)nc(NCCO)nc21 +454389,Cn1ncc2c(Nc3ccccc3)nc(NCCO)nc21,285.14583,[M+H]+,20.0,val,Cn1ncc2c(Nc3ccccc3)nc(NCCO)nc21 +454390,Cn1ncc2c(Nc3ccccc3)nc(NCCO)nc21,285.14583,[M+H]+,60.0,val,Cn1ncc2c(Nc3ccccc3)nc(NCCO)nc21 +454391,Cn1ncc2c(Nc3ccccc3)nc(NCCO)nc21,285.14583,[M+H]+,20.0,val,Cn1ncc2c(Nc3ccccc3)nc(NCCO)nc21 +454392,Cn1ncc2c(Nc3ccccc3)nc(NCCO)nc21,285.14583,[M+H]+,45.0,val,Cn1ncc2c(Nc3ccccc3)nc(NCCO)nc21 +454393,Cn1ncc2c(Nc3ccccc3)nc(NCCO)nc21,302.17238,[M+NH4]+,20.0,val,Cn1ncc2c(Nc3ccccc3)nc(NCCO)nc21 +454394,Cn1ncc2c(Nc3ccccc3)nc(NCCO)nc21,302.17238,[M+NH4]+,20.0,val,Cn1ncc2c(Nc3ccccc3)nc(NCCO)nc21 +454395,Cn1ncc2c(Nc3ccccc3)nc(NCCO)nc21,302.17238,[M+NH4]+,60.0,val,Cn1ncc2c(Nc3ccccc3)nc(NCCO)nc21 +454396,Cn1ncc2c(Nc3ccccc3)nc(NCCO)nc21,302.17238,[M+NH4]+,20.0,val,Cn1ncc2c(Nc3ccccc3)nc(NCCO)nc21 +454397,Cn1ncc2c(Nc3ccccc3)nc(NCCO)nc21,302.17238,[M+NH4]+,60.0,val,Cn1ncc2c(Nc3ccccc3)nc(NCCO)nc21 +454398,OCCN(CCc1nc2c(ccc(Br)c2)o1)C1CC1,325.05462,[M+H]+,20.0,val,OCCN(CCc1nc2cc(Br)ccc2o1)C1CC1 +454399,OCCN(CCc1nc2c(ccc(Br)c2)o1)C1CC1,325.05462,[M+H]+,20.0,val,OCCN(CCc1nc2cc(Br)ccc2o1)C1CC1 +454400,OCCN(CCc1nc2c(ccc(Br)c2)o1)C1CC1,325.05462,[M+H]+,60.0,val,OCCN(CCc1nc2cc(Br)ccc2o1)C1CC1 +454401,OCCN(CCc1nc2c(ccc(Br)c2)o1)C1CC1,325.05462,[M+H]+,15.0,val,OCCN(CCc1nc2cc(Br)ccc2o1)C1CC1 +454402,OCCN(CCc1nc2c(ccc(Br)c2)o1)C1CC1,325.05462,[M+H]+,20.0,val,OCCN(CCc1nc2cc(Br)ccc2o1)C1CC1 +454403,O=C(C1CCC1)N1CCC(Oc2ccc(Br)cn2)C1,325.05462,[M+H]+,30.0,val,O=C(C1CCC1)N1CCC(Oc2ccc(Br)cn2)C1 +454404,O=C(C1CCC1)N1CCC(Oc2ccc(Br)cn2)C1,325.05462,[M+H]+,30.0,val,O=C(C1CCC1)N1CCC(Oc2ccc(Br)cn2)C1 +454405,O=C(C1CCC1)N1CCC(Oc2ccc(Br)cn2)C1,325.05462,[M+H]+,20.0,val,O=C(C1CCC1)N1CCC(Oc2ccc(Br)cn2)C1 +454406,O=C(C1CCC1)N1CCC(Oc2ccc(Br)cn2)C1,325.05462,[M+H]+,60.0,val,O=C(C1CCC1)N1CCC(Oc2ccc(Br)cn2)C1 +454407,O=C(C1CCC1)N1CCC(Oc2ccc(Br)cn2)C1,325.05462,[M+H]+,30.0,val,O=C(C1CCC1)N1CCC(Oc2ccc(Br)cn2)C1 +454408,CCNC(=O)N1CCN(C(=O)c2c(F)ccc(Cl)c2)CC1,314.10661,[M+H]+,20.0,val,CCNC(=O)N1CCN(C(=O)c2cc(Cl)ccc2F)CC1 +454409,CCNC(=O)N1CCN(C(=O)c2c(F)ccc(Cl)c2)CC1,314.10661,[M+H]+,20.0,val,CCNC(=O)N1CCN(C(=O)c2cc(Cl)ccc2F)CC1 +454410,CCNC(=O)N1CCN(C(=O)c2c(F)ccc(Cl)c2)CC1,314.10661,[M+H]+,60.0,val,CCNC(=O)N1CCN(C(=O)c2cc(Cl)ccc2F)CC1 +454411,CCNC(=O)N1CCN(C(=O)c2c(F)ccc(Cl)c2)CC1,314.10661,[M+H]+,15.0,val,CCNC(=O)N1CCN(C(=O)c2cc(Cl)ccc2F)CC1 +454412,CCNC(=O)N1CCN(C(=O)c2c(F)ccc(Cl)c2)CC1,314.10661,[M+H]+,20.0,val,CCNC(=O)N1CCN(C(=O)c2cc(Cl)ccc2F)CC1 +454413,Cc1c(Cl)c(NC(=O)c2cccn(CC(C)C)c2=O)n[nH]1,309.11128,[M+H]+,20.0,val,Cc1[nH]nc(NC(=O)c2cccn(CC(C)C)c2=O)c1Cl +454414,Cc1c(Cl)c(NC(=O)c2cccn(CC(C)C)c2=O)n[nH]1,309.11128,[M+H]+,20.0,val,Cc1[nH]nc(NC(=O)c2cccn(CC(C)C)c2=O)c1Cl +454415,Cc1c(Cl)c(NC(=O)c2cccn(CC(C)C)c2=O)n[nH]1,309.11128,[M+H]+,60.0,val,Cc1[nH]nc(NC(=O)c2cccn(CC(C)C)c2=O)c1Cl +454416,Cc1c(Cl)c(NC(=O)c2cccn(CC(C)C)c2=O)n[nH]1,309.11128,[M+H]+,15.0,val,Cc1[nH]nc(NC(=O)c2cccn(CC(C)C)c2=O)c1Cl +454417,Cc1c(Cl)c(NC(=O)c2cccn(CC(C)C)c2=O)n[nH]1,309.11128,[M+H]+,20.0,val,Cc1[nH]nc(NC(=O)c2cccn(CC(C)C)c2=O)c1Cl +454418,CCCNC(=O)c1c(C)n(-c2cc(Cl)c(OC)cc2)nn1,309.11128,[M+H]+,20.0,val,CCCNC(=O)c1nnn(-c2ccc(OC)c(Cl)c2)c1C +454419,CCCNC(=O)c1c(C)n(-c2cc(Cl)c(OC)cc2)nn1,309.11128,[M+H]+,20.0,val,CCCNC(=O)c1nnn(-c2ccc(OC)c(Cl)c2)c1C +454420,CCCNC(=O)c1c(C)n(-c2cc(Cl)c(OC)cc2)nn1,309.11128,[M+H]+,60.0,val,CCCNC(=O)c1nnn(-c2ccc(OC)c(Cl)c2)c1C +454421,CCCNC(=O)c1c(C)n(-c2cc(Cl)c(OC)cc2)nn1,309.11128,[M+H]+,30.0,val,CCCNC(=O)c1nnn(-c2ccc(OC)c(Cl)c2)c1C +454422,CCCNC(=O)c1c(C)n(-c2cc(Cl)c(OC)cc2)nn1,309.11128,[M+H]+,20.0,val,CCCNC(=O)c1nnn(-c2ccc(OC)c(Cl)c2)c1C +454423,Cc1noc(C)c1C1CCCN1C(=O)c1c(Cl)cnn1C,309.11128,[M+H]+,20.0,val,Cc1noc(C)c1C1CCCN1C(=O)c1c(Cl)cnn1C +454424,Cc1noc(C)c1C1CCCN1C(=O)c1c(Cl)cnn1C,309.11128,[M+H]+,20.0,val,Cc1noc(C)c1C1CCCN1C(=O)c1c(Cl)cnn1C +454425,Cc1noc(C)c1C1CCCN1C(=O)c1c(Cl)cnn1C,309.11128,[M+H]+,60.0,val,Cc1noc(C)c1C1CCCN1C(=O)c1c(Cl)cnn1C +454426,Cc1noc(C)c1C1CCCN1C(=O)c1c(Cl)cnn1C,309.11128,[M+H]+,30.0,val,Cc1noc(C)c1C1CCCN1C(=O)c1c(Cl)cnn1C +454427,Cc1noc(C)c1C1CCCN1C(=O)c1c(Cl)cnn1C,309.11128,[M+H]+,20.0,val,Cc1noc(C)c1C1CCCN1C(=O)c1c(Cl)cnn1C +454428,CCCNC(=O)c1nnn(-c2ccc(OC)c(Cl)c2)c1C,309.11128,[M+H]+,20.0,val,CCCNC(=O)c1nnn(-c2ccc(OC)c(Cl)c2)c1C +454429,CCCNC(=O)c1nnn(-c2ccc(OC)c(Cl)c2)c1C,309.11128,[M+H]+,20.0,val,CCCNC(=O)c1nnn(-c2ccc(OC)c(Cl)c2)c1C +454430,CCCNC(=O)c1nnn(-c2ccc(OC)c(Cl)c2)c1C,309.11128,[M+H]+,60.0,val,CCCNC(=O)c1nnn(-c2ccc(OC)c(Cl)c2)c1C +454431,CCCNC(=O)c1nnn(-c2ccc(OC)c(Cl)c2)c1C,309.11128,[M+H]+,15.0,val,CCCNC(=O)c1nnn(-c2ccc(OC)c(Cl)c2)c1C +454432,CCCNC(=O)c1nnn(-c2ccc(OC)c(Cl)c2)c1C,309.11128,[M+H]+,20.0,val,CCCNC(=O)c1nnn(-c2ccc(OC)c(Cl)c2)c1C +454433,Cc1noc(C)c1C1CCCN1C(=O)c1c(Cl)cnn1C,309.11128,[M+H]+,20.0,val,Cc1noc(C)c1C1CCCN1C(=O)c1c(Cl)cnn1C +454434,Cc1noc(C)c1C1CCCN1C(=O)c1c(Cl)cnn1C,309.11128,[M+H]+,20.0,val,Cc1noc(C)c1C1CCCN1C(=O)c1c(Cl)cnn1C +454435,Cc1noc(C)c1C1CCCN1C(=O)c1c(Cl)cnn1C,309.11128,[M+H]+,30.0,val,Cc1noc(C)c1C1CCCN1C(=O)c1c(Cl)cnn1C +454436,Cc1noc(C)c1C1CCCN1C(=O)c1c(Cl)cnn1C,309.11128,[M+H]+,60.0,val,Cc1noc(C)c1C1CCCN1C(=O)c1c(Cl)cnn1C +454437,Cc1noc(C)c1C1CCCN1C(=O)c1c(Cl)cnn1C,309.11128,[M+H]+,15.0,val,Cc1noc(C)c1C1CCCN1C(=O)c1c(Cl)cnn1C +454438,Cc1noc(C)c1C1CCCN1C(=O)c1c(Cl)cnn1C,309.11128,[M+H]+,20.0,val,Cc1noc(C)c1C1CCCN1C(=O)c1c(Cl)cnn1C +454439,Cc1noc(C)c1C1CCCN1C(=O)c1c(Cl)cnn1C,309.11128,[M+H]+,20.0,val,Cc1noc(C)c1C1CCCN1C(=O)c1c(Cl)cnn1C +454440,Cc1noc(C)c1C1CCCN1C(=O)c1c(Cl)cnn1C,309.11128,[M+H]+,60.0,val,Cc1noc(C)c1C1CCCN1C(=O)c1c(Cl)cnn1C +454441,CCOc1ncccc1CNC(=O)c1nn(CC)cc1Cl,309.11128,[M+H]+,20.0,val,CCOc1ncccc1CNC(=O)c1nn(CC)cc1Cl +454442,CCOc1ncccc1CNC(=O)c1nn(CC)cc1Cl,309.11128,[M+H]+,20.0,val,CCOc1ncccc1CNC(=O)c1nn(CC)cc1Cl +454443,CCOc1ncccc1CNC(=O)c1nn(CC)cc1Cl,309.11128,[M+H]+,60.0,val,CCOc1ncccc1CNC(=O)c1nn(CC)cc1Cl +454444,CCOc1ncccc1CNC(=O)c1nn(CC)cc1Cl,309.11128,[M+H]+,30.0,val,CCOc1ncccc1CNC(=O)c1nn(CC)cc1Cl +454445,CCOc1ncccc1CNC(=O)c1nn(CC)cc1Cl,309.11128,[M+H]+,20.0,val,CCOc1ncccc1CNC(=O)c1nn(CC)cc1Cl +454446,CCOc1ncccc1CNC(=O)c1nn(CC)cc1Cl,309.11128,[M+H]+,60.0,val,CCOc1ncccc1CNC(=O)c1nn(CC)cc1Cl +454447,CCOc1ncccc1CNC(=O)c1nn(CC)cc1Cl,309.11128,[M+H]+,20.0,val,CCOc1ncccc1CNC(=O)c1nn(CC)cc1Cl +454448,CCOc1ncccc1CNC(=O)c1nn(CC)cc1Cl,309.11128,[M+H]+,30.0,val,CCOc1ncccc1CNC(=O)c1nn(CC)cc1Cl +454449,CCc1cc(C2CCCN2C(=O)c2c(Cl)cnn2C)on1,309.11128,[M+H]+,20.0,val,CCc1cc(C2CCCN2C(=O)c2c(Cl)cnn2C)on1 +454450,CCc1cc(C2CCCN2C(=O)c2c(Cl)cnn2C)on1,309.11128,[M+H]+,20.0,val,CCc1cc(C2CCCN2C(=O)c2c(Cl)cnn2C)on1 +454451,CCc1cc(C2CCCN2C(=O)c2c(Cl)cnn2C)on1,309.11128,[M+H]+,60.0,val,CCc1cc(C2CCCN2C(=O)c2c(Cl)cnn2C)on1 +454452,CCc1cc(C2CCCN2C(=O)c2c(Cl)cnn2C)on1,309.11128,[M+H]+,30.0,val,CCc1cc(C2CCCN2C(=O)c2c(Cl)cnn2C)on1 +454453,CCc1cc(C2CCCN2C(=O)c2c(Cl)cnn2C)on1,309.11128,[M+H]+,20.0,val,CCc1cc(C2CCCN2C(=O)c2c(Cl)cnn2C)on1 +454454,CCc1cc(C2CCCN2C(=O)c2c(Cl)cnn2C)on1,309.11128,[M+H]+,60.0,val,CCc1cc(C2CCCN2C(=O)c2c(Cl)cnn2C)on1 +454455,CCc1cc(C2CCCN2C(=O)c2c(Cl)cnn2C)on1,309.11128,[M+H]+,30.0,val,CCc1cc(C2CCCN2C(=O)c2c(Cl)cnn2C)on1 +454456,CCc1cc(C2CCCN2C(=O)c2c(Cl)cnn2C)on1,309.11128,[M+H]+,20.0,val,CCc1cc(C2CCCN2C(=O)c2c(Cl)cnn2C)on1 +454457,Clc1cnc(NCC(c2cscc2)N2CCOCC2)nc1,325.08844,[M+H]+,20.0,val,Clc1cnc(NCC(c2ccsc2)N2CCOCC2)nc1 +454458,Clc1cnc(NCC(c2cscc2)N2CCOCC2)nc1,325.08844,[M+H]+,20.0,val,Clc1cnc(NCC(c2ccsc2)N2CCOCC2)nc1 +454459,Clc1cnc(NCC(c2cscc2)N2CCOCC2)nc1,325.08844,[M+H]+,60.0,val,Clc1cnc(NCC(c2ccsc2)N2CCOCC2)nc1 +454460,Clc1cnc(NCC(c2cscc2)N2CCOCC2)nc1,325.08844,[M+H]+,30.0,val,Clc1cnc(NCC(c2ccsc2)N2CCOCC2)nc1 +454461,Clc1cnc(NCC(c2cscc2)N2CCOCC2)nc1,325.08844,[M+H]+,20.0,val,Clc1cnc(NCC(c2ccsc2)N2CCOCC2)nc1 +454462,Cc1nsc(N2CCC(COc3ccncc3Cl)CC2)n1,325.08844,[M+H]+,20.0,val,Cc1nsc(N2CCC(COc3ccncc3Cl)CC2)n1 +454463,Cc1nsc(N2CCC(COc3ccncc3Cl)CC2)n1,325.08844,[M+H]+,20.0,val,Cc1nsc(N2CCC(COc3ccncc3Cl)CC2)n1 +454464,Cc1nsc(N2CCC(COc3ccncc3Cl)CC2)n1,325.08844,[M+H]+,60.0,val,Cc1nsc(N2CCC(COc3ccncc3Cl)CC2)n1 +454465,Cc1nsc(N2CCC(COc3ccncc3Cl)CC2)n1,325.08844,[M+H]+,15.0,val,Cc1nsc(N2CCC(COc3ccncc3Cl)CC2)n1 +454466,Cc1nsc(N2CCC(COc3ccncc3Cl)CC2)n1,325.08844,[M+H]+,20.0,val,Cc1nsc(N2CCC(COc3ccncc3Cl)CC2)n1 +454467,Clc1cnc(NCC(c2ccsc2)N2CCOCC2)nc1,325.08844,[M+H]+,20.0,val,Clc1cnc(NCC(c2ccsc2)N2CCOCC2)nc1 +454468,Clc1cnc(NCC(c2ccsc2)N2CCOCC2)nc1,325.08844,[M+H]+,20.0,val,Clc1cnc(NCC(c2ccsc2)N2CCOCC2)nc1 +454469,Clc1cnc(NCC(c2ccsc2)N2CCOCC2)nc1,325.08844,[M+H]+,15.0,val,Clc1cnc(NCC(c2ccsc2)N2CCOCC2)nc1 +454470,Clc1cnc(NCC(c2ccsc2)N2CCOCC2)nc1,325.08844,[M+H]+,60.0,val,Clc1cnc(NCC(c2ccsc2)N2CCOCC2)nc1 +454471,Clc1cnc(NCC(c2ccsc2)N2CCOCC2)nc1,325.08844,[M+H]+,20.0,val,Clc1cnc(NCC(c2ccsc2)N2CCOCC2)nc1 +454472,Clc1cnc(NCC(c2ccsc2)N2CCOCC2)nc1,325.08844,[M+H]+,45.0,val,Clc1cnc(NCC(c2ccsc2)N2CCOCC2)nc1 +454473,Clc1cnc(NCC(c2ccsc2)N2CCOCC2)nc1,325.08844,[M+H]+,20.0,val,Clc1cnc(NCC(c2ccsc2)N2CCOCC2)nc1 +454474,Clc1cnc(NCC(c2ccsc2)N2CCOCC2)nc1,325.08844,[M+H]+,60.0,val,Clc1cnc(NCC(c2ccsc2)N2CCOCC2)nc1 +454475,O=C(NCC1(O)CSCCSC1)Nc1ccc(C(F)(F)F)cc1,365.06108,[M-H]-,20.0,val,O=C(NCC1(O)CSCCSC1)Nc1ccc(C(F)(F)F)cc1 +454476,O=C(NCC1(O)CSCCSC1)Nc1ccc(C(F)(F)F)cc1,365.06108,[M-H]-,20.0,val,O=C(NCC1(O)CSCCSC1)Nc1ccc(C(F)(F)F)cc1 +454477,O=C(NCC1(O)CSCCSC1)Nc1ccc(C(F)(F)F)cc1,365.06108,[M-H]-,60.0,val,O=C(NCC1(O)CSCCSC1)Nc1ccc(C(F)(F)F)cc1 +454478,O=C(NCC1(O)CSCCSC1)Nc1ccc(C(F)(F)F)cc1,365.06108,[M-H]-,15.0,val,O=C(NCC1(O)CSCCSC1)Nc1ccc(C(F)(F)F)cc1 +454479,O=C(NCC1(O)CSCCSC1)Nc1ccc(C(F)(F)F)cc1,365.06108,[M-H]-,20.0,val,O=C(NCC1(O)CSCCSC1)Nc1ccc(C(F)(F)F)cc1 +454480,O=C(NCC1(O)CSCCSC1)Nc1ccc(C(F)(F)F)cc1,365.06108,[M-H]-,20.0,val,O=C(NCC1(O)CSCCSC1)Nc1ccc(C(F)(F)F)cc1 +454481,O=C(NCC1(O)CSCCSC1)Nc1ccc(C(F)(F)F)cc1,365.06108,[M-H]-,15.0,val,O=C(NCC1(O)CSCCSC1)Nc1ccc(C(F)(F)F)cc1 +454482,O=C(NCC1(O)CSCCSC1)Nc1ccc(C(F)(F)F)cc1,365.06108,[M-H]-,60.0,val,O=C(NCC1(O)CSCCSC1)Nc1ccc(C(F)(F)F)cc1 +454483,O=C(NCC1(O)CSCCSC1)Nc1ccc(C(F)(F)F)cc1,401.03776,[M+Cl]-,20.0,val,O=C(NCC1(O)CSCCSC1)Nc1ccc(C(F)(F)F)cc1 +454484,O=C(NCC1(O)CSCCSC1)Nc1ccc(C(F)(F)F)cc1,401.03776,[M+Cl]-,20.0,val,O=C(NCC1(O)CSCCSC1)Nc1ccc(C(F)(F)F)cc1 +454485,O=C(NCC1(O)CSCCSC1)Nc1ccc(C(F)(F)F)cc1,401.03776,[M+Cl]-,60.0,val,O=C(NCC1(O)CSCCSC1)Nc1ccc(C(F)(F)F)cc1 +454486,O=C(NCC1(O)CSCCSC1)Nc1ccc(C(F)(F)F)cc1,401.03776,[M+Cl]-,30.0,val,O=C(NCC1(O)CSCCSC1)Nc1ccc(C(F)(F)F)cc1 +454487,O=C(NCC1(O)CSCCSC1)Nc1ccc(C(F)(F)F)cc1,401.03776,[M+Cl]-,20.0,val,O=C(NCC1(O)CSCCSC1)Nc1ccc(C(F)(F)F)cc1 +454488,O=C(NCC1(O)CSCCSC1)Nc1ccc(C(F)(F)F)cc1,411.06656,[M+FA]-,20.0,val,O=C(NCC1(O)CSCCSC1)Nc1ccc(C(F)(F)F)cc1 +454489,O=C(NCC1(O)CSCCSC1)Nc1ccc(C(F)(F)F)cc1,411.06656,[M+FA]-,20.0,val,O=C(NCC1(O)CSCCSC1)Nc1ccc(C(F)(F)F)cc1 +454490,O=C(NCC1(O)CSCCSC1)Nc1ccc(C(F)(F)F)cc1,411.06656,[M+FA]-,60.0,val,O=C(NCC1(O)CSCCSC1)Nc1ccc(C(F)(F)F)cc1 +454491,O=C(NCC1(O)CSCCSC1)Nc1ccc(C(F)(F)F)cc1,411.06656,[M+FA]-,15.0,val,O=C(NCC1(O)CSCCSC1)Nc1ccc(C(F)(F)F)cc1 +454492,O=C(NCC1(O)CSCCSC1)Nc1ccc(C(F)(F)F)cc1,411.06656,[M+FA]-,20.0,val,O=C(NCC1(O)CSCCSC1)Nc1ccc(C(F)(F)F)cc1 +454493,O=C(NCC1(O)CSCCSC1)Nc1ccc(C(F)(F)F)cc1,411.06656,[M+FA]-,20.0,val,O=C(NCC1(O)CSCCSC1)Nc1ccc(C(F)(F)F)cc1 +454494,O=C(NCC1(O)CSCCSC1)Nc1ccc(C(F)(F)F)cc1,411.06656,[M+FA]-,15.0,val,O=C(NCC1(O)CSCCSC1)Nc1ccc(C(F)(F)F)cc1 +454495,O=C(NCC1(O)CSCCSC1)Nc1ccc(C(F)(F)F)cc1,411.06656,[M+FA]-,60.0,val,O=C(NCC1(O)CSCCSC1)Nc1ccc(C(F)(F)F)cc1 +454496,O=C(NCC1(O)CSCCSC1)Nc1ccc(C(F)(F)F)cc1,349.06507,[M+H-H2O]+,20.0,val,O=C(NCC1(O)CSCCSC1)Nc1ccc(C(F)(F)F)cc1 +454497,O=C(NCC1(O)CSCCSC1)Nc1ccc(C(F)(F)F)cc1,349.06507,[M+H-H2O]+,20.0,val,O=C(NCC1(O)CSCCSC1)Nc1ccc(C(F)(F)F)cc1 +454498,O=C(NCC1(O)CSCCSC1)Nc1ccc(C(F)(F)F)cc1,349.06507,[M+H-H2O]+,60.0,val,O=C(NCC1(O)CSCCSC1)Nc1ccc(C(F)(F)F)cc1 +454499,O=C(NCC1(O)CSCCSC1)Nc1ccc(C(F)(F)F)cc1,349.06507,[M+H-H2O]+,30.0,val,O=C(NCC1(O)CSCCSC1)Nc1ccc(C(F)(F)F)cc1 +454500,O=C(NCC1(O)CSCCSC1)Nc1ccc(C(F)(F)F)cc1,349.06507,[M+H-H2O]+,20.0,val,O=C(NCC1(O)CSCCSC1)Nc1ccc(C(F)(F)F)cc1 +454501,O=C(NCC1(O)CSCCSC1)Nc1ccc(C(F)(F)F)cc1,367.07563,[M+H]+,20.0,val,O=C(NCC1(O)CSCCSC1)Nc1ccc(C(F)(F)F)cc1 +454502,O=C(NCC1(O)CSCCSC1)Nc1ccc(C(F)(F)F)cc1,367.07563,[M+H]+,20.0,val,O=C(NCC1(O)CSCCSC1)Nc1ccc(C(F)(F)F)cc1 +454503,O=C(NCC1(O)CSCCSC1)Nc1ccc(C(F)(F)F)cc1,367.07563,[M+H]+,60.0,val,O=C(NCC1(O)CSCCSC1)Nc1ccc(C(F)(F)F)cc1 +454504,O=C(NCC1(O)CSCCSC1)Nc1ccc(C(F)(F)F)cc1,367.07563,[M+H]+,15.0,val,O=C(NCC1(O)CSCCSC1)Nc1ccc(C(F)(F)F)cc1 +454505,O=C(NCC1(O)CSCCSC1)Nc1ccc(C(F)(F)F)cc1,367.07563,[M+H]+,20.0,val,O=C(NCC1(O)CSCCSC1)Nc1ccc(C(F)(F)F)cc1 +454506,CC(C)C1C(=O)NCCN1C(=O)Nc1cnc(C(F)(F)F)cc1,329.12308,[M-H]-,20.0,val,CC(C)C1C(=O)NCCN1C(=O)Nc1ccc(C(F)(F)F)nc1 +454507,CC(C)C1C(=O)NCCN1C(=O)Nc1cnc(C(F)(F)F)cc1,329.12308,[M-H]-,20.0,val,CC(C)C1C(=O)NCCN1C(=O)Nc1ccc(C(F)(F)F)nc1 +454508,CC(C)C1C(=O)NCCN1C(=O)Nc1cnc(C(F)(F)F)cc1,329.12308,[M-H]-,60.0,val,CC(C)C1C(=O)NCCN1C(=O)Nc1ccc(C(F)(F)F)nc1 +454509,CC(C)C1C(=O)NCCN1C(=O)Nc1cnc(C(F)(F)F)cc1,329.12308,[M-H]-,20.0,val,CC(C)C1C(=O)NCCN1C(=O)Nc1ccc(C(F)(F)F)nc1 +454510,CC(C)C1C(=O)NCCN1C(=O)Nc1cnc(C(F)(F)F)cc1,329.12308,[M-H]-,45.0,val,CC(C)C1C(=O)NCCN1C(=O)Nc1ccc(C(F)(F)F)nc1 +454511,CC(C)C1C(=O)NCCN1C(=O)Nc1cnc(C(F)(F)F)cc1,329.12308,[M-H]-,60.0,val,CC(C)C1C(=O)NCCN1C(=O)Nc1ccc(C(F)(F)F)nc1 +454512,CC(C)C1C(=O)NCCN1C(=O)Nc1cnc(C(F)(F)F)cc1,329.12308,[M-H]-,20.0,val,CC(C)C1C(=O)NCCN1C(=O)Nc1ccc(C(F)(F)F)nc1 +454513,CC(C)C1C(=O)NCCN1C(=O)Nc1cnc(C(F)(F)F)cc1,329.12308,[M-H]-,45.0,val,CC(C)C1C(=O)NCCN1C(=O)Nc1ccc(C(F)(F)F)nc1 +454514,CC(C)C1C(=O)NCCN1C(=O)Nc1cnc(C(F)(F)F)cc1,331.13764,[M+H]+,20.0,val,CC(C)C1C(=O)NCCN1C(=O)Nc1ccc(C(F)(F)F)nc1 +454515,CC(C)C1C(=O)NCCN1C(=O)Nc1cnc(C(F)(F)F)cc1,331.13764,[M+H]+,20.0,val,CC(C)C1C(=O)NCCN1C(=O)Nc1ccc(C(F)(F)F)nc1 +454516,CC(C)C1C(=O)NCCN1C(=O)Nc1cnc(C(F)(F)F)cc1,331.13764,[M+H]+,60.0,val,CC(C)C1C(=O)NCCN1C(=O)Nc1ccc(C(F)(F)F)nc1 +454517,CC(C)C1C(=O)NCCN1C(=O)Nc1cnc(C(F)(F)F)cc1,331.13764,[M+H]+,30.0,val,CC(C)C1C(=O)NCCN1C(=O)Nc1ccc(C(F)(F)F)nc1 +454518,CC(C)C1C(=O)NCCN1C(=O)Nc1cnc(C(F)(F)F)cc1,331.13764,[M+H]+,20.0,val,CC(C)C1C(=O)NCCN1C(=O)Nc1ccc(C(F)(F)F)nc1 +454519,CC(C)C1C(=O)NCCN1C(=O)Nc1cnc(C(F)(F)F)cc1,331.13764,[M+H]+,60.0,val,CC(C)C1C(=O)NCCN1C(=O)Nc1ccc(C(F)(F)F)nc1 +454520,CC(C)C1C(=O)NCCN1C(=O)Nc1cnc(C(F)(F)F)cc1,331.13764,[M+H]+,30.0,val,CC(C)C1C(=O)NCCN1C(=O)Nc1ccc(C(F)(F)F)nc1 +454521,CC(C)C1C(=O)NCCN1C(=O)Nc1cnc(C(F)(F)F)cc1,331.13764,[M+H]+,20.0,val,CC(C)C1C(=O)NCCN1C(=O)Nc1ccc(C(F)(F)F)nc1 +454522,Cc1nc(N2CCOC(C(=O)NC3CC3)C2)cc(C(F)(F)F)n1,331.13764,[M+H]+,20.0,val,Cc1nc(N2CCOC(C(=O)NC3CC3)C2)cc(C(F)(F)F)n1 +454523,Cc1nc(N2CCOC(C(=O)NC3CC3)C2)cc(C(F)(F)F)n1,331.13764,[M+H]+,20.0,val,Cc1nc(N2CCOC(C(=O)NC3CC3)C2)cc(C(F)(F)F)n1 +454524,Cc1nc(N2CCOC(C(=O)NC3CC3)C2)cc(C(F)(F)F)n1,331.13764,[M+H]+,45.0,val,Cc1nc(N2CCOC(C(=O)NC3CC3)C2)cc(C(F)(F)F)n1 +454525,Cc1nc(N2CCOC(C(=O)NC3CC3)C2)cc(C(F)(F)F)n1,331.13764,[M+H]+,60.0,val,Cc1nc(N2CCOC(C(=O)NC3CC3)C2)cc(C(F)(F)F)n1 +454526,Cc1nc(N2CCOC(C(=O)NC3CC3)C2)cc(C(F)(F)F)n1,331.13764,[M+H]+,20.0,val,Cc1nc(N2CCOC(C(=O)NC3CC3)C2)cc(C(F)(F)F)n1 +454527,Cc1nc(N2CCOC(C(=O)NC3CC3)C2)cc(C(F)(F)F)n1,331.13764,[M+H]+,60.0,val,Cc1nc(N2CCOC(C(=O)NC3CC3)C2)cc(C(F)(F)F)n1 +454528,Cc1nc(N2CCOC(C(=O)NC3CC3)C2)cc(C(F)(F)F)n1,331.13764,[M+H]+,20.0,val,Cc1nc(N2CCOC(C(=O)NC3CC3)C2)cc(C(F)(F)F)n1 +454529,CS(=O)(=O)Nc1c(F)ccc(C(=O)N2CCOCC23CC3)c1,327.08203,[M-H]-,20.0,val,CS(=O)(=O)Nc1cc(C(=O)N2CCOCC23CC3)ccc1F +454530,CS(=O)(=O)Nc1c(F)ccc(C(=O)N2CCOCC23CC3)c1,327.08203,[M-H]-,20.0,val,CS(=O)(=O)Nc1cc(C(=O)N2CCOCC23CC3)ccc1F +454531,CS(=O)(=O)Nc1c(F)ccc(C(=O)N2CCOCC23CC3)c1,327.08203,[M-H]-,60.0,val,CS(=O)(=O)Nc1cc(C(=O)N2CCOCC23CC3)ccc1F +454532,CS(=O)(=O)Nc1c(F)ccc(C(=O)N2CCOCC23CC3)c1,327.08203,[M-H]-,20.0,val,CS(=O)(=O)Nc1cc(C(=O)N2CCOCC23CC3)ccc1F +454533,CS(=O)(=O)Nc1c(F)ccc(C(=O)N2CCOCC23CC3)c1,327.08203,[M-H]-,45.0,val,CS(=O)(=O)Nc1cc(C(=O)N2CCOCC23CC3)ccc1F +454534,CS(=O)(=O)Nc1c(F)ccc(C(=O)N2CCOCC23CC3)c1,327.08203,[M-H]-,60.0,val,CS(=O)(=O)Nc1cc(C(=O)N2CCOCC23CC3)ccc1F +454535,CS(=O)(=O)Nc1c(F)ccc(C(=O)N2CCOCC23CC3)c1,327.08203,[M-H]-,20.0,val,CS(=O)(=O)Nc1cc(C(=O)N2CCOCC23CC3)ccc1F +454536,CS(=O)(=O)Nc1c(F)ccc(C(=O)N2CCOCC23CC3)c1,327.08203,[M-H]-,45.0,val,CS(=O)(=O)Nc1cc(C(=O)N2CCOCC23CC3)ccc1F +454537,CS(=O)(=O)Nc1c(F)ccc(C(=O)N2CCOCC23CC3)c1,329.09658,[M+H]+,20.0,val,CS(=O)(=O)Nc1cc(C(=O)N2CCOCC23CC3)ccc1F +454538,CS(=O)(=O)Nc1c(F)ccc(C(=O)N2CCOCC23CC3)c1,329.09658,[M+H]+,20.0,val,CS(=O)(=O)Nc1cc(C(=O)N2CCOCC23CC3)ccc1F +454539,CS(=O)(=O)Nc1c(F)ccc(C(=O)N2CCOCC23CC3)c1,329.09658,[M+H]+,60.0,val,CS(=O)(=O)Nc1cc(C(=O)N2CCOCC23CC3)ccc1F +454540,CS(=O)(=O)Nc1c(F)ccc(C(=O)N2CCOCC23CC3)c1,329.09658,[M+H]+,30.0,val,CS(=O)(=O)Nc1cc(C(=O)N2CCOCC23CC3)ccc1F +454541,CS(=O)(=O)Nc1c(F)ccc(C(=O)N2CCOCC23CC3)c1,329.09658,[M+H]+,20.0,val,CS(=O)(=O)Nc1cc(C(=O)N2CCOCC23CC3)ccc1F +454542,c1nc(NC2CCC2)c2c3c(CCCC3)sc2n1,260.1216,[M+H]+,20.0,val,c1nc(NC2CCC2)c2c3c(sc2n1)CCCC3 +454543,c1nc(NC2CCC2)c2c3c(CCCC3)sc2n1,260.1216,[M+H]+,20.0,val,c1nc(NC2CCC2)c2c3c(sc2n1)CCCC3 +454544,c1nc(NC2CCC2)c2c3c(CCCC3)sc2n1,260.1216,[M+H]+,60.0,val,c1nc(NC2CCC2)c2c3c(sc2n1)CCCC3 +454545,c1nc(NC2CCC2)c2c3c(CCCC3)sc2n1,260.1216,[M+H]+,20.0,val,c1nc(NC2CCC2)c2c3c(sc2n1)CCCC3 +454546,c1nc(NC2CCC2)c2c3c(CCCC3)sc2n1,260.1216,[M+H]+,45.0,val,c1nc(NC2CCC2)c2c3c(sc2n1)CCCC3 +454547,c1nc(NC2CCC2)c2c3c(CCCC3)sc2n1,260.1216,[M+H]+,60.0,val,c1nc(NC2CCC2)c2c3c(sc2n1)CCCC3 +454548,c1nc(NC2CCC2)c2c3c(CCCC3)sc2n1,260.1216,[M+H]+,20.0,val,c1nc(NC2CCC2)c2c3c(sc2n1)CCCC3 +454549,c1nc(NC2CCC2)c2c3c(CCCC3)sc2n1,260.1216,[M+H]+,45.0,val,c1nc(NC2CCC2)c2c3c(sc2n1)CCCC3 +454550,NC(=O)NC(=O)c1cc(NC(=O)CN2CCCNC2=O)ccc1,318.12078,[M-H]-,20.0,val,NC(=O)NC(=O)c1cccc(NC(=O)CN2CCCNC2=O)c1 +454551,NC(=O)NC(=O)c1cc(NC(=O)CN2CCCNC2=O)ccc1,318.12078,[M-H]-,20.0,val,NC(=O)NC(=O)c1cccc(NC(=O)CN2CCCNC2=O)c1 +454552,NC(=O)NC(=O)c1cc(NC(=O)CN2CCCNC2=O)ccc1,318.12078,[M-H]-,60.0,val,NC(=O)NC(=O)c1cccc(NC(=O)CN2CCCNC2=O)c1 +454553,NC(=O)NC(=O)c1cc(NC(=O)CN2CCCNC2=O)ccc1,318.12078,[M-H]-,15.0,val,NC(=O)NC(=O)c1cccc(NC(=O)CN2CCCNC2=O)c1 +454554,NC(=O)NC(=O)c1cc(NC(=O)CN2CCCNC2=O)ccc1,318.12078,[M-H]-,20.0,val,NC(=O)NC(=O)c1cccc(NC(=O)CN2CCCNC2=O)c1 +454555,NC(=O)NC(=O)c1cc(NC(=O)CN2CCCNC2=O)ccc1,320.13533,[M+H]+,20.0,val,NC(=O)NC(=O)c1cccc(NC(=O)CN2CCCNC2=O)c1 +454556,NC(=O)NC(=O)c1cc(NC(=O)CN2CCCNC2=O)ccc1,320.13533,[M+H]+,20.0,val,NC(=O)NC(=O)c1cccc(NC(=O)CN2CCCNC2=O)c1 +454557,NC(=O)NC(=O)c1cc(NC(=O)CN2CCCNC2=O)ccc1,320.13533,[M+H]+,60.0,val,NC(=O)NC(=O)c1cccc(NC(=O)CN2CCCNC2=O)c1 +454558,NC(=O)NC(=O)c1cc(NC(=O)CN2CCCNC2=O)ccc1,320.13533,[M+H]+,15.0,val,NC(=O)NC(=O)c1cccc(NC(=O)CN2CCCNC2=O)c1 +454559,NC(=O)NC(=O)c1cc(NC(=O)CN2CCCNC2=O)ccc1,320.13533,[M+H]+,20.0,val,NC(=O)NC(=O)c1cccc(NC(=O)CN2CCCNC2=O)c1 +454560,COc1nc(CNC(=O)c2ccoc2)nc(N2CCOCC2)n1,320.13533,[M+H]+,20.0,val,COc1nc(CNC(=O)c2ccoc2)nc(N2CCOCC2)n1 +454561,COc1nc(CNC(=O)c2ccoc2)nc(N2CCOCC2)n1,320.13533,[M+H]+,20.0,val,COc1nc(CNC(=O)c2ccoc2)nc(N2CCOCC2)n1 +454562,COc1nc(CNC(=O)c2ccoc2)nc(N2CCOCC2)n1,320.13533,[M+H]+,60.0,val,COc1nc(CNC(=O)c2ccoc2)nc(N2CCOCC2)n1 +454563,COc1nc(CNC(=O)c2ccoc2)nc(N2CCOCC2)n1,320.13533,[M+H]+,15.0,val,COc1nc(CNC(=O)c2ccoc2)nc(N2CCOCC2)n1 +454564,COc1nc(CNC(=O)c2ccoc2)nc(N2CCOCC2)n1,320.13533,[M+H]+,20.0,val,COc1nc(CNC(=O)c2ccoc2)nc(N2CCOCC2)n1 +454565,COc1nc(CNC(=O)c2ccoc2)nc(N2CCOCC2)n1,320.13533,[M+H]+,45.0,val,COc1nc(CNC(=O)c2ccoc2)nc(N2CCOCC2)n1 +454566,COc1nc(CNC(=O)c2ccoc2)nc(N2CCOCC2)n1,320.13533,[M+H]+,60.0,val,COc1nc(CNC(=O)c2ccoc2)nc(N2CCOCC2)n1 +454567,COc1nc(CNC(=O)c2ccoc2)nc(N2CCOCC2)n1,320.13533,[M+H]+,20.0,val,COc1nc(CNC(=O)c2ccoc2)nc(N2CCOCC2)n1 +454568,CC(C)c1nn(C)cc1-c1noc(CCc2cscn2)n1,304.12266,[M+H]+,20.0,val,CC(C)c1nn(C)cc1-c1noc(CCc2cscn2)n1 +454569,CC(C)c1nn(C)cc1-c1noc(CCc2cscn2)n1,304.12266,[M+H]+,20.0,val,CC(C)c1nn(C)cc1-c1noc(CCc2cscn2)n1 +454570,CC(C)c1nn(C)cc1-c1noc(CCc2cscn2)n1,304.12266,[M+H]+,60.0,val,CC(C)c1nn(C)cc1-c1noc(CCc2cscn2)n1 +454571,CC(C)c1nn(C)cc1-c1noc(CCc2cscn2)n1,304.12266,[M+H]+,20.0,val,CC(C)c1nn(C)cc1-c1noc(CCc2cscn2)n1 +454572,CC(C)c1nn(C)cc1-c1noc(CCc2cscn2)n1,304.12266,[M+H]+,45.0,val,CC(C)c1nn(C)cc1-c1noc(CCc2cscn2)n1 +454573,CC(C)c1nn(C)cc1-c1noc(CCc2cscn2)n1,304.12266,[M+H]+,60.0,val,CC(C)c1nn(C)cc1-c1noc(CCc2cscn2)n1 +454574,CC(C)c1nn(C)cc1-c1noc(CCc2cscn2)n1,304.12266,[M+H]+,20.0,val,CC(C)c1nn(C)cc1-c1noc(CCc2cscn2)n1 +454575,CC(C)c1nn(C)cc1-c1noc(CCc2cscn2)n1,304.12266,[M+H]+,45.0,val,CC(C)c1nn(C)cc1-c1noc(CCc2cscn2)n1 +454576,Cc1nccc(NC(=O)N2CCC(c3nccs3)CC2)n1,304.12266,[M+H]+,20.0,val,Cc1nccc(NC(=O)N2CCC(c3nccs3)CC2)n1 +454577,Cc1nccc(NC(=O)N2CCC(c3nccs3)CC2)n1,304.12266,[M+H]+,20.0,val,Cc1nccc(NC(=O)N2CCC(c3nccs3)CC2)n1 +454578,Cc1nccc(NC(=O)N2CCC(c3nccs3)CC2)n1,304.12266,[M+H]+,60.0,val,Cc1nccc(NC(=O)N2CCC(c3nccs3)CC2)n1 +454579,Cc1nccc(NC(=O)N2CCC(c3nccs3)CC2)n1,304.12266,[M+H]+,15.0,val,Cc1nccc(NC(=O)N2CCC(c3nccs3)CC2)n1 +454580,Cc1nccc(NC(=O)N2CCC(c3nccs3)CC2)n1,304.12266,[M+H]+,20.0,val,Cc1nccc(NC(=O)N2CCC(c3nccs3)CC2)n1 +454581,Cn1cc(Cn2cc(CC(C)(O)c3cccs3)nn2)cn1,286.1121,[M+H-H2O]+,20.0,val,Cn1cc(Cn2cc(CC(C)(O)c3cccs3)nn2)cn1 +454582,Cn1cc(Cn2cc(CC(C)(O)c3cccs3)nn2)cn1,286.1121,[M+H-H2O]+,20.0,val,Cn1cc(Cn2cc(CC(C)(O)c3cccs3)nn2)cn1 +454583,Cn1cc(Cn2cc(CC(C)(O)c3cccs3)nn2)cn1,286.1121,[M+H-H2O]+,60.0,val,Cn1cc(Cn2cc(CC(C)(O)c3cccs3)nn2)cn1 +454584,Cn1cc(Cn2cc(CC(C)(O)c3cccs3)nn2)cn1,286.1121,[M+H-H2O]+,15.0,val,Cn1cc(Cn2cc(CC(C)(O)c3cccs3)nn2)cn1 +454585,Cn1cc(Cn2cc(CC(C)(O)c3cccs3)nn2)cn1,286.1121,[M+H-H2O]+,20.0,val,Cn1cc(Cn2cc(CC(C)(O)c3cccs3)nn2)cn1 +454586,Cn1cc(Cn2cc(CC(C)(O)c3cccs3)nn2)cn1,304.12266,[M+H]+,20.0,val,Cn1cc(Cn2cc(CC(C)(O)c3cccs3)nn2)cn1 +454587,Cn1cc(Cn2cc(CC(C)(O)c3cccs3)nn2)cn1,304.12266,[M+H]+,20.0,val,Cn1cc(Cn2cc(CC(C)(O)c3cccs3)nn2)cn1 +454588,Cn1cc(Cn2cc(CC(C)(O)c3cccs3)nn2)cn1,304.12266,[M+H]+,60.0,val,Cn1cc(Cn2cc(CC(C)(O)c3cccs3)nn2)cn1 +454589,Cn1cc(Cn2cc(CC(C)(O)c3cccs3)nn2)cn1,304.12266,[M+H]+,15.0,val,Cn1cc(Cn2cc(CC(C)(O)c3cccs3)nn2)cn1 +454590,Cn1cc(Cn2cc(CC(C)(O)c3cccs3)nn2)cn1,304.12266,[M+H]+,20.0,val,Cn1cc(Cn2cc(CC(C)(O)c3cccs3)nn2)cn1 +454591,CC(NC(=O)CSc1nc(N)cc(N)n1)c1ccccc1,302.10811,[M-H]-,20.0,val,CC(NC(=O)CSc1nc(N)cc(N)n1)c1ccccc1 +454592,CC(NC(=O)CSc1nc(N)cc(N)n1)c1ccccc1,302.10811,[M-H]-,20.0,val,CC(NC(=O)CSc1nc(N)cc(N)n1)c1ccccc1 +454593,CC(NC(=O)CSc1nc(N)cc(N)n1)c1ccccc1,302.10811,[M-H]-,60.0,val,CC(NC(=O)CSc1nc(N)cc(N)n1)c1ccccc1 +454594,CC(NC(=O)CSc1nc(N)cc(N)n1)c1ccccc1,302.10811,[M-H]-,30.0,val,CC(NC(=O)CSc1nc(N)cc(N)n1)c1ccccc1 +454595,CC(NC(=O)CSc1nc(N)cc(N)n1)c1ccccc1,302.10811,[M-H]-,20.0,val,CC(NC(=O)CSc1nc(N)cc(N)n1)c1ccccc1 +454596,CC(NC(=O)CSc1nc(N)cc(N)n1)c1ccccc1,348.11358,[M+FA]-,20.0,val,CC(NC(=O)CSc1nc(N)cc(N)n1)c1ccccc1 +454597,CC(NC(=O)CSc1nc(N)cc(N)n1)c1ccccc1,348.11358,[M+FA]-,20.0,val,CC(NC(=O)CSc1nc(N)cc(N)n1)c1ccccc1 +454598,CC(NC(=O)CSc1nc(N)cc(N)n1)c1ccccc1,348.11358,[M+FA]-,60.0,val,CC(NC(=O)CSc1nc(N)cc(N)n1)c1ccccc1 +454599,CC(NC(=O)CSc1nc(N)cc(N)n1)c1ccccc1,348.11358,[M+FA]-,15.0,val,CC(NC(=O)CSc1nc(N)cc(N)n1)c1ccccc1 +454600,CC(NC(=O)CSc1nc(N)cc(N)n1)c1ccccc1,348.11358,[M+FA]-,20.0,val,CC(NC(=O)CSc1nc(N)cc(N)n1)c1ccccc1 +454601,Cc1cnn(CCC(=O)NNC(=S)Nc2ccccc2)c1,302.10811,[M-H]-,20.0,val,Cc1cnn(CCC(=O)NNC(=S)Nc2ccccc2)c1 +454602,Cc1cnn(CCC(=O)NNC(=S)Nc2ccccc2)c1,302.10811,[M-H]-,20.0,val,Cc1cnn(CCC(=O)NNC(=S)Nc2ccccc2)c1 +454603,Cc1cnn(CCC(=O)NNC(=S)Nc2ccccc2)c1,302.10811,[M-H]-,15.0,val,Cc1cnn(CCC(=O)NNC(=S)Nc2ccccc2)c1 +454604,Cc1cnn(CCC(=O)NNC(=S)Nc2ccccc2)c1,302.10811,[M-H]-,60.0,val,Cc1cnn(CCC(=O)NNC(=S)Nc2ccccc2)c1 +454605,Cc1cnn(CCC(=O)NNC(=S)Nc2ccccc2)c1,302.10811,[M-H]-,30.0,val,Cc1cnn(CCC(=O)NNC(=S)Nc2ccccc2)c1 +454606,Cc1cnn(CCC(=O)NNC(=S)Nc2ccccc2)c1,302.10811,[M-H]-,20.0,val,Cc1cnn(CCC(=O)NNC(=S)Nc2ccccc2)c1 +454607,Cc1cnn(CCC(=O)NNC(=S)Nc2ccccc2)c1,302.10811,[M-H]-,60.0,val,Cc1cnn(CCC(=O)NNC(=S)Nc2ccccc2)c1 +454608,Cc1cnn(CCC(=O)NNC(=S)Nc2ccccc2)c1,302.10811,[M-H]-,20.0,val,Cc1cnn(CCC(=O)NNC(=S)Nc2ccccc2)c1 +454609,Cc1ccn(CC(=O)NNC(=S)NCc2ccccc2)n1,302.10811,[M-H]-,20.0,val,Cc1ccn(CC(=O)NNC(=S)NCc2ccccc2)n1 +454610,Cc1ccn(CC(=O)NNC(=S)NCc2ccccc2)n1,302.10811,[M-H]-,20.0,val,Cc1ccn(CC(=O)NNC(=S)NCc2ccccc2)n1 +454611,Cc1ccn(CC(=O)NNC(=S)NCc2ccccc2)n1,302.10811,[M-H]-,60.0,val,Cc1ccn(CC(=O)NNC(=S)NCc2ccccc2)n1 +454612,Cc1ccn(CC(=O)NNC(=S)NCc2ccccc2)n1,302.10811,[M-H]-,30.0,val,Cc1ccn(CC(=O)NNC(=S)NCc2ccccc2)n1 +454613,Cc1ccn(CC(=O)NNC(=S)NCc2ccccc2)n1,302.10811,[M-H]-,20.0,val,Cc1ccn(CC(=O)NNC(=S)NCc2ccccc2)n1 +454614,Cc1ccn(CC(=O)NNC(=S)NCc2ccccc2)n1,302.10811,[M-H]-,20.0,val,Cc1ccn(CC(=O)NNC(=S)NCc2ccccc2)n1 +454615,Cc1ccn(CC(=O)NNC(=S)NCc2ccccc2)n1,302.10811,[M-H]-,30.0,val,Cc1ccn(CC(=O)NNC(=S)NCc2ccccc2)n1 +454616,Cc1ccn(CC(=O)NNC(=S)NCc2ccccc2)n1,302.10811,[M-H]-,60.0,val,Cc1ccn(CC(=O)NNC(=S)NCc2ccccc2)n1 +454617,O=C(CN1CCN(c2ccccn2)CC1)Nc1nccs1,304.12266,[M+H]+,20.0,val,O=C(CN1CCN(c2ccccn2)CC1)Nc1nccs1 +454618,O=C(CN1CCN(c2ccccn2)CC1)Nc1nccs1,304.12266,[M+H]+,20.0,val,O=C(CN1CCN(c2ccccn2)CC1)Nc1nccs1 +454619,O=C(CN1CCN(c2ccccn2)CC1)Nc1nccs1,304.12266,[M+H]+,60.0,val,O=C(CN1CCN(c2ccccn2)CC1)Nc1nccs1 +454620,O=C(CN1CCN(c2ccccn2)CC1)Nc1nccs1,304.12266,[M+H]+,30.0,val,O=C(CN1CCN(c2ccccn2)CC1)Nc1nccs1 +454621,O=C(CN1CCN(c2ccccn2)CC1)Nc1nccs1,304.12266,[M+H]+,20.0,val,O=C(CN1CCN(c2ccccn2)CC1)Nc1nccs1 +454622,O=C(CN1CCN(c2ccccn2)CC1)Nc1nccs1,304.12266,[M+H]+,60.0,val,O=C(CN1CCN(c2ccccn2)CC1)Nc1nccs1 +454623,O=C(CN1CCN(c2ccccn2)CC1)Nc1nccs1,304.12266,[M+H]+,30.0,val,O=C(CN1CCN(c2ccccn2)CC1)Nc1nccs1 +454624,O=C(CN1CCN(c2ccccn2)CC1)Nc1nccs1,304.12266,[M+H]+,20.0,val,O=C(CN1CCN(c2ccccn2)CC1)Nc1nccs1 +454625,Cn1cnc(C(=O)N2CC3CN(c4nccs4)CC3C2)c1,304.12266,[M+H]+,20.0,val,Cn1cnc(C(=O)N2CC3CN(c4nccs4)CC3C2)c1 +454626,Cn1cnc(C(=O)N2CC3CN(c4nccs4)CC3C2)c1,304.12266,[M+H]+,20.0,val,Cn1cnc(C(=O)N2CC3CN(c4nccs4)CC3C2)c1 +454627,Cn1cnc(C(=O)N2CC3CN(c4nccs4)CC3C2)c1,304.12266,[M+H]+,45.0,val,Cn1cnc(C(=O)N2CC3CN(c4nccs4)CC3C2)c1 +454628,Cn1cnc(C(=O)N2CC3CN(c4nccs4)CC3C2)c1,304.12266,[M+H]+,60.0,val,Cn1cnc(C(=O)N2CC3CN(c4nccs4)CC3C2)c1 +454629,Cn1cnc(C(=O)N2CC3CN(c4nccs4)CC3C2)c1,304.12266,[M+H]+,20.0,val,Cn1cnc(C(=O)N2CC3CN(c4nccs4)CC3C2)c1 +454630,Cn1cnc(C(=O)N2CC3CN(c4nccs4)CC3C2)c1,304.12266,[M+H]+,45.0,val,Cn1cnc(C(=O)N2CC3CN(c4nccs4)CC3C2)c1 +454631,Cn1cnc(C(=O)N2CC3CN(c4nccs4)CC3C2)c1,304.12266,[M+H]+,60.0,val,Cn1cnc(C(=O)N2CC3CN(c4nccs4)CC3C2)c1 +454632,Cn1cnc(C(=O)N2CC3CN(c4nccs4)CC3C2)c1,304.12266,[M+H]+,20.0,val,Cn1cnc(C(=O)N2CC3CN(c4nccs4)CC3C2)c1 +454633,CC(NC(=O)CSc1nc(N)cc(N)n1)c1ccccc1,304.12266,[M+H]+,20.0,val,CC(NC(=O)CSc1nc(N)cc(N)n1)c1ccccc1 +454634,CC(NC(=O)CSc1nc(N)cc(N)n1)c1ccccc1,304.12266,[M+H]+,20.0,val,CC(NC(=O)CSc1nc(N)cc(N)n1)c1ccccc1 +454635,CC(NC(=O)CSc1nc(N)cc(N)n1)c1ccccc1,304.12266,[M+H]+,60.0,val,CC(NC(=O)CSc1nc(N)cc(N)n1)c1ccccc1 +454636,CC(NC(=O)CSc1nc(N)cc(N)n1)c1ccccc1,304.12266,[M+H]+,15.0,val,CC(NC(=O)CSc1nc(N)cc(N)n1)c1ccccc1 +454637,CC(NC(=O)CSc1nc(N)cc(N)n1)c1ccccc1,304.12266,[M+H]+,20.0,val,CC(NC(=O)CSc1nc(N)cc(N)n1)c1ccccc1 +454638,CC(NC(=O)CSc1nc(N)cc(N)n1)c1ccccc1,304.12266,[M+H]+,60.0,val,CC(NC(=O)CSc1nc(N)cc(N)n1)c1ccccc1 +454639,CC(NC(=O)CSc1nc(N)cc(N)n1)c1ccccc1,304.12266,[M+H]+,15.0,val,CC(NC(=O)CSc1nc(N)cc(N)n1)c1ccccc1 +454640,CC(NC(=O)CSc1nc(N)cc(N)n1)c1ccccc1,304.12266,[M+H]+,20.0,val,CC(NC(=O)CSc1nc(N)cc(N)n1)c1ccccc1 +454641,Cc1cnn(CCC(=O)NNC(=S)Nc2ccccc2)c1,286.1121,[M+H-H2O]+,20.0,val,Cc1cnn(CCC(=O)NNC(=S)Nc2ccccc2)c1 +454642,Cc1cnn(CCC(=O)NNC(=S)Nc2ccccc2)c1,286.1121,[M+H-H2O]+,20.0,val,Cc1cnn(CCC(=O)NNC(=S)Nc2ccccc2)c1 +454643,Cc1cnn(CCC(=O)NNC(=S)Nc2ccccc2)c1,286.1121,[M+H-H2O]+,60.0,val,Cc1cnn(CCC(=O)NNC(=S)Nc2ccccc2)c1 +454644,Cc1cnn(CCC(=O)NNC(=S)Nc2ccccc2)c1,286.1121,[M+H-H2O]+,15.0,val,Cc1cnn(CCC(=O)NNC(=S)Nc2ccccc2)c1 +454645,Cc1cnn(CCC(=O)NNC(=S)Nc2ccccc2)c1,286.1121,[M+H-H2O]+,20.0,val,Cc1cnn(CCC(=O)NNC(=S)Nc2ccccc2)c1 +454646,Cc1cnn(CCC(=O)NNC(=S)Nc2ccccc2)c1,304.12266,[M+H]+,20.0,val,Cc1cnn(CCC(=O)NNC(=S)Nc2ccccc2)c1 +454647,Cc1cnn(CCC(=O)NNC(=S)Nc2ccccc2)c1,304.12266,[M+H]+,20.0,val,Cc1cnn(CCC(=O)NNC(=S)Nc2ccccc2)c1 +454648,Cc1cnn(CCC(=O)NNC(=S)Nc2ccccc2)c1,304.12266,[M+H]+,60.0,val,Cc1cnn(CCC(=O)NNC(=S)Nc2ccccc2)c1 +454649,Cc1cnn(CCC(=O)NNC(=S)Nc2ccccc2)c1,304.12266,[M+H]+,15.0,val,Cc1cnn(CCC(=O)NNC(=S)Nc2ccccc2)c1 +454650,Cc1cnn(CCC(=O)NNC(=S)Nc2ccccc2)c1,304.12266,[M+H]+,20.0,val,Cc1cnn(CCC(=O)NNC(=S)Nc2ccccc2)c1 +454651,Cc1csc2c(N3CC(N4CCNC(=O)C4)C3)ncnc12,304.12266,[M+H]+,20.0,val,Cc1csc2c(N3CC(N4CCNC(=O)C4)C3)ncnc12 +454652,Cc1csc2c(N3CC(N4CCNC(=O)C4)C3)ncnc12,304.12266,[M+H]+,20.0,val,Cc1csc2c(N3CC(N4CCNC(=O)C4)C3)ncnc12 +454653,Cc1csc2c(N3CC(N4CCNC(=O)C4)C3)ncnc12,304.12266,[M+H]+,45.0,val,Cc1csc2c(N3CC(N4CCNC(=O)C4)C3)ncnc12 +454654,Cc1csc2c(N3CC(N4CCNC(=O)C4)C3)ncnc12,304.12266,[M+H]+,60.0,val,Cc1csc2c(N3CC(N4CCNC(=O)C4)C3)ncnc12 +454655,Cc1csc2c(N3CC(N4CCNC(=O)C4)C3)ncnc12,304.12266,[M+H]+,20.0,val,Cc1csc2c(N3CC(N4CCNC(=O)C4)C3)ncnc12 +454656,Cc1csc2c(N3CC(N4CCNC(=O)C4)C3)ncnc12,304.12266,[M+H]+,45.0,val,Cc1csc2c(N3CC(N4CCNC(=O)C4)C3)ncnc12 +454657,Cc1csc2c(N3CC(N4CCNC(=O)C4)C3)ncnc12,304.12266,[M+H]+,60.0,val,Cc1csc2c(N3CC(N4CCNC(=O)C4)C3)ncnc12 +454658,Cc1csc2c(N3CC(N4CCNC(=O)C4)C3)ncnc12,304.12266,[M+H]+,20.0,val,Cc1csc2c(N3CC(N4CCNC(=O)C4)C3)ncnc12 +454659,COCCc1nnc2sc(-c3ccc(N(C)C)cc3)nn12,304.12266,[M+H]+,20.0,val,COCCc1nnc2sc(-c3ccc(N(C)C)cc3)nn12 +454660,COCCc1nnc2sc(-c3ccc(N(C)C)cc3)nn12,304.12266,[M+H]+,20.0,val,COCCc1nnc2sc(-c3ccc(N(C)C)cc3)nn12 +454661,COCCc1nnc2sc(-c3ccc(N(C)C)cc3)nn12,304.12266,[M+H]+,30.0,val,COCCc1nnc2sc(-c3ccc(N(C)C)cc3)nn12 +454662,COCCc1nnc2sc(-c3ccc(N(C)C)cc3)nn12,304.12266,[M+H]+,60.0,val,COCCc1nnc2sc(-c3ccc(N(C)C)cc3)nn12 +454663,COCCc1nnc2sc(-c3ccc(N(C)C)cc3)nn12,304.12266,[M+H]+,15.0,val,COCCc1nnc2sc(-c3ccc(N(C)C)cc3)nn12 +454664,COCCc1nnc2sc(-c3ccc(N(C)C)cc3)nn12,304.12266,[M+H]+,20.0,val,COCCc1nnc2sc(-c3ccc(N(C)C)cc3)nn12 +454665,COCCc1nnc2sc(-c3ccc(N(C)C)cc3)nn12,304.12266,[M+H]+,60.0,val,COCCc1nnc2sc(-c3ccc(N(C)C)cc3)nn12 +454666,COCCc1nnc2sc(-c3ccc(N(C)C)cc3)nn12,304.12266,[M+H]+,20.0,val,COCCc1nnc2sc(-c3ccc(N(C)C)cc3)nn12 +454667,Cc1ccn(CC(=O)NNC(=S)NCc2ccccc2)n1,304.12266,[M+H]+,20.0,val,Cc1ccn(CC(=O)NNC(=S)NCc2ccccc2)n1 +454668,Cc1ccn(CC(=O)NNC(=S)NCc2ccccc2)n1,304.12266,[M+H]+,20.0,val,Cc1ccn(CC(=O)NNC(=S)NCc2ccccc2)n1 +454669,Cc1ccn(CC(=O)NNC(=S)NCc2ccccc2)n1,304.12266,[M+H]+,60.0,val,Cc1ccn(CC(=O)NNC(=S)NCc2ccccc2)n1 +454670,Cc1ccn(CC(=O)NNC(=S)NCc2ccccc2)n1,304.12266,[M+H]+,15.0,val,Cc1ccn(CC(=O)NNC(=S)NCc2ccccc2)n1 +454671,Cc1ccn(CC(=O)NNC(=S)NCc2ccccc2)n1,304.12266,[M+H]+,20.0,val,Cc1ccn(CC(=O)NNC(=S)NCc2ccccc2)n1 +454672,CC(C)c1nc2c(cc(NCc3cnnn3C)cc2)s1,288.12774,[M+H]+,20.0,val,CC(C)c1nc2ccc(NCc3cnnn3C)cc2s1 +454673,CC(C)c1nc2c(cc(NCc3cnnn3C)cc2)s1,288.12774,[M+H]+,20.0,val,CC(C)c1nc2ccc(NCc3cnnn3C)cc2s1 +454674,CC(C)c1nc2c(cc(NCc3cnnn3C)cc2)s1,288.12774,[M+H]+,60.0,val,CC(C)c1nc2ccc(NCc3cnnn3C)cc2s1 +454675,CC(C)c1nc2c(cc(NCc3cnnn3C)cc2)s1,288.12774,[M+H]+,30.0,val,CC(C)c1nc2ccc(NCc3cnnn3C)cc2s1 +454676,CC(C)c1nc2c(cc(NCc3cnnn3C)cc2)s1,288.12774,[M+H]+,20.0,val,CC(C)c1nc2ccc(NCc3cnnn3C)cc2s1 +454677,Cc1c(C(=O)N(CC(N)=O)CC(C)C)cc(F)cc1Br,343.04629,[M-H]-,20.0,val,Cc1c(Br)cc(F)cc1C(=O)N(CC(N)=O)CC(C)C +454678,Cc1c(C(=O)N(CC(N)=O)CC(C)C)cc(F)cc1Br,343.04629,[M-H]-,20.0,val,Cc1c(Br)cc(F)cc1C(=O)N(CC(N)=O)CC(C)C +454679,Cc1c(C(=O)N(CC(N)=O)CC(C)C)cc(F)cc1Br,343.04629,[M-H]-,60.0,val,Cc1c(Br)cc(F)cc1C(=O)N(CC(N)=O)CC(C)C +454680,Cc1c(C(=O)N(CC(N)=O)CC(C)C)cc(F)cc1Br,343.04629,[M-H]-,30.0,val,Cc1c(Br)cc(F)cc1C(=O)N(CC(N)=O)CC(C)C +454681,Cc1c(C(=O)N(CC(N)=O)CC(C)C)cc(F)cc1Br,343.04629,[M-H]-,20.0,val,Cc1c(Br)cc(F)cc1C(=O)N(CC(N)=O)CC(C)C +454682,Cc1c(C(=O)N(CC(N)=O)CC(C)C)cc(F)cc1Br,389.05177,[M+FA]-,20.0,val,Cc1c(Br)cc(F)cc1C(=O)N(CC(N)=O)CC(C)C +454683,Cc1c(C(=O)N(CC(N)=O)CC(C)C)cc(F)cc1Br,389.05177,[M+FA]-,20.0,val,Cc1c(Br)cc(F)cc1C(=O)N(CC(N)=O)CC(C)C +454684,Cc1c(C(=O)N(CC(N)=O)CC(C)C)cc(F)cc1Br,389.05177,[M+FA]-,60.0,val,Cc1c(Br)cc(F)cc1C(=O)N(CC(N)=O)CC(C)C +454685,Cc1c(C(=O)N(CC(N)=O)CC(C)C)cc(F)cc1Br,389.05177,[M+FA]-,15.0,val,Cc1c(Br)cc(F)cc1C(=O)N(CC(N)=O)CC(C)C +454686,Cc1c(C(=O)N(CC(N)=O)CC(C)C)cc(F)cc1Br,389.05177,[M+FA]-,20.0,val,Cc1c(Br)cc(F)cc1C(=O)N(CC(N)=O)CC(C)C +454687,Cc1c(C(=O)N(CC(N)=O)CC(C)C)cc(F)cc1Br,345.06084,[M+H]+,15.0,val,Cc1c(Br)cc(F)cc1C(=O)N(CC(N)=O)CC(C)C +454688,Cc1c(C(=O)N(CC(N)=O)CC(C)C)cc(F)cc1Br,345.06084,[M+H]+,15.0,val,Cc1c(Br)cc(F)cc1C(=O)N(CC(N)=O)CC(C)C +454689,Cc1c(C(=O)N(CC(N)=O)CC(C)C)cc(F)cc1Br,345.06084,[M+H]+,60.0,val,Cc1c(Br)cc(F)cc1C(=O)N(CC(N)=O)CC(C)C +454690,Cc1c(C(=O)N(CC(N)=O)CC(C)C)cc(F)cc1Br,345.06084,[M+H]+,20.0,val,Cc1c(Br)cc(F)cc1C(=O)N(CC(N)=O)CC(C)C +454691,Cc1c(C(=O)N(CC(N)=O)CC(C)C)cc(F)cc1Br,345.06084,[M+H]+,15.0,val,Cc1c(Br)cc(F)cc1C(=O)N(CC(N)=O)CC(C)C +454692,C[C@@H](NC(=O)N1CCOC(C(N)=O)C1)c1ccc(Br)cc1,400.05136,[M+FA]-,20.0,val,C[C@@H](NC(=O)N1CCOC(C(N)=O)C1)c1ccc(Br)cc1 +454693,C[C@@H](NC(=O)N1CCOC(C(N)=O)C1)c1ccc(Br)cc1,400.05136,[M+FA]-,20.0,val,C[C@@H](NC(=O)N1CCOC(C(N)=O)C1)c1ccc(Br)cc1 +454694,C[C@@H](NC(=O)N1CCOC(C(N)=O)C1)c1ccc(Br)cc1,400.05136,[M+FA]-,60.0,val,C[C@@H](NC(=O)N1CCOC(C(N)=O)C1)c1ccc(Br)cc1 +454695,C[C@@H](NC(=O)N1CCOC(C(N)=O)C1)c1ccc(Br)cc1,400.05136,[M+FA]-,15.0,val,C[C@@H](NC(=O)N1CCOC(C(N)=O)C1)c1ccc(Br)cc1 +454696,C[C@@H](NC(=O)N1CCOC(C(N)=O)C1)c1ccc(Br)cc1,400.05136,[M+FA]-,20.0,val,C[C@@H](NC(=O)N1CCOC(C(N)=O)C1)c1ccc(Br)cc1 +454697,C[C@@H](NC(=O)N1CCOC(C(N)=O)C1)c1ccc(Br)cc1,356.06043,[M+H]+,20.0,val,C[C@@H](NC(=O)N1CCOC(C(N)=O)C1)c1ccc(Br)cc1 +454698,C[C@@H](NC(=O)N1CCOC(C(N)=O)C1)c1ccc(Br)cc1,356.06043,[M+H]+,20.0,val,C[C@@H](NC(=O)N1CCOC(C(N)=O)C1)c1ccc(Br)cc1 +454699,C[C@@H](NC(=O)N1CCOC(C(N)=O)C1)c1ccc(Br)cc1,356.06043,[M+H]+,60.0,val,C[C@@H](NC(=O)N1CCOC(C(N)=O)C1)c1ccc(Br)cc1 +454700,C[C@@H](NC(=O)N1CCOC(C(N)=O)C1)c1ccc(Br)cc1,356.06043,[M+H]+,15.0,val,C[C@@H](NC(=O)N1CCOC(C(N)=O)C1)c1ccc(Br)cc1 +454701,C[C@@H](NC(=O)N1CCOC(C(N)=O)C1)c1ccc(Br)cc1,356.06043,[M+H]+,20.0,val,C[C@@H](NC(=O)N1CCOC(C(N)=O)C1)c1ccc(Br)cc1 +454702,CC(Cc1ccccc1Cl)C(=O)NC(C)(C)c1n[nH]nn1,306.11271,[M-H]-,20.0,val,CC(Cc1ccccc1Cl)C(=O)NC(C)(C)c1nn[nH]n1 +454703,CC(Cc1ccccc1Cl)C(=O)NC(C)(C)c1n[nH]nn1,306.11271,[M-H]-,20.0,val,CC(Cc1ccccc1Cl)C(=O)NC(C)(C)c1nn[nH]n1 +454704,CC(Cc1ccccc1Cl)C(=O)NC(C)(C)c1n[nH]nn1,306.11271,[M-H]-,60.0,val,CC(Cc1ccccc1Cl)C(=O)NC(C)(C)c1nn[nH]n1 +454705,CC(Cc1ccccc1Cl)C(=O)NC(C)(C)c1n[nH]nn1,306.11271,[M-H]-,30.0,val,CC(Cc1ccccc1Cl)C(=O)NC(C)(C)c1nn[nH]n1 +454706,CC(Cc1ccccc1Cl)C(=O)NC(C)(C)c1n[nH]nn1,306.11271,[M-H]-,20.0,val,CC(Cc1ccccc1Cl)C(=O)NC(C)(C)c1nn[nH]n1 +454707,CC(Cc1ccccc1Cl)C(=O)NC(C)(C)c1n[nH]nn1,308.12726,[M+H]+,15.0,val,CC(Cc1ccccc1Cl)C(=O)NC(C)(C)c1nn[nH]n1 +454708,CC(Cc1ccccc1Cl)C(=O)NC(C)(C)c1n[nH]nn1,308.12726,[M+H]+,15.0,val,CC(Cc1ccccc1Cl)C(=O)NC(C)(C)c1nn[nH]n1 +454709,CC(Cc1ccccc1Cl)C(=O)NC(C)(C)c1n[nH]nn1,308.12726,[M+H]+,20.0,val,CC(Cc1ccccc1Cl)C(=O)NC(C)(C)c1nn[nH]n1 +454710,CC(Cc1ccccc1Cl)C(=O)NC(C)(C)c1n[nH]nn1,308.12726,[M+H]+,60.0,val,CC(Cc1ccccc1Cl)C(=O)NC(C)(C)c1nn[nH]n1 +454711,CC(Cc1ccccc1Cl)C(=O)NC(C)(C)c1n[nH]nn1,308.12726,[M+H]+,15.0,val,CC(Cc1ccccc1Cl)C(=O)NC(C)(C)c1nn[nH]n1 +454712,CCC1C(=O)NCCN1CC(=O)Nc1cc(F)ccc1,278.13103,[M-H]-,20.0,val,CCC1C(=O)NCCN1CC(=O)Nc1cccc(F)c1 +454713,CCC1C(=O)NCCN1CC(=O)Nc1cc(F)ccc1,278.13103,[M-H]-,20.0,val,CCC1C(=O)NCCN1CC(=O)Nc1cccc(F)c1 +454714,CCC1C(=O)NCCN1CC(=O)Nc1cc(F)ccc1,278.13103,[M-H]-,60.0,val,CCC1C(=O)NCCN1CC(=O)Nc1cccc(F)c1 +454715,CCC1C(=O)NCCN1CC(=O)Nc1cc(F)ccc1,278.13103,[M-H]-,30.0,val,CCC1C(=O)NCCN1CC(=O)Nc1cccc(F)c1 +454716,CCC1C(=O)NCCN1CC(=O)Nc1cc(F)ccc1,278.13103,[M-H]-,20.0,val,CCC1C(=O)NCCN1CC(=O)Nc1cccc(F)c1 +454717,CCC1C(=O)NCCN1CC(=O)Nc1cc(F)ccc1,280.14558,[M+H]+,15.0,val,CCC1C(=O)NCCN1CC(=O)Nc1cccc(F)c1 +454718,CCC1C(=O)NCCN1CC(=O)Nc1cc(F)ccc1,280.14558,[M+H]+,15.0,val,CCC1C(=O)NCCN1CC(=O)Nc1cccc(F)c1 +454719,CCC1C(=O)NCCN1CC(=O)Nc1cc(F)ccc1,280.14558,[M+H]+,20.0,val,CCC1C(=O)NCCN1CC(=O)Nc1cccc(F)c1 +454720,CCC1C(=O)NCCN1CC(=O)Nc1cc(F)ccc1,280.14558,[M+H]+,60.0,val,CCC1C(=O)NCCN1CC(=O)Nc1cccc(F)c1 +454721,CCC1C(=O)NCCN1CC(=O)Nc1cc(F)ccc1,280.14558,[M+H]+,15.0,val,CCC1C(=O)NCCN1CC(=O)Nc1cccc(F)c1 +454722,Cc1nc(-c2ccc(S(=O)(=O)N3CCC(C)CC3)s2)cs1,343.06032,[M+H]+,20.0,val,Cc1nc(-c2ccc(S(=O)(=O)N3CCC(C)CC3)s2)cs1 +454723,Cc1nc(-c2ccc(S(=O)(=O)N3CCC(C)CC3)s2)cs1,343.06032,[M+H]+,20.0,val,Cc1nc(-c2ccc(S(=O)(=O)N3CCC(C)CC3)s2)cs1 +454724,Cc1nc(-c2ccc(S(=O)(=O)N3CCC(C)CC3)s2)cs1,343.06032,[M+H]+,45.0,val,Cc1nc(-c2ccc(S(=O)(=O)N3CCC(C)CC3)s2)cs1 +454725,Cc1nc(-c2ccc(S(=O)(=O)N3CCC(C)CC3)s2)cs1,343.06032,[M+H]+,60.0,val,Cc1nc(-c2ccc(S(=O)(=O)N3CCC(C)CC3)s2)cs1 +454726,Cc1nc(-c2ccc(S(=O)(=O)N3CCC(C)CC3)s2)cs1,343.06032,[M+H]+,20.0,val,Cc1nc(-c2ccc(S(=O)(=O)N3CCC(C)CC3)s2)cs1 +454727,Cc1nc(-c2ccc(S(=O)(=O)N3CCC(C)CC3)s2)cs1,343.06032,[M+H]+,60.0,val,Cc1nc(-c2ccc(S(=O)(=O)N3CCC(C)CC3)s2)cs1 +454728,Cc1nc(-c2ccc(S(=O)(=O)N3CCC(C)CC3)s2)cs1,343.06032,[M+H]+,45.0,val,Cc1nc(-c2ccc(S(=O)(=O)N3CCC(C)CC3)s2)cs1 +454729,Cc1nc(-c2ccc(S(=O)(=O)N3CCC(C)CC3)s2)cs1,343.06032,[M+H]+,20.0,val,Cc1nc(-c2ccc(S(=O)(=O)N3CCC(C)CC3)s2)cs1 +454730,Cc1csc(-c2csc(S(=O)(=O)N3CCCCCC3)c2)n1,343.06032,[M+H]+,20.0,val,Cc1csc(-c2csc(S(=O)(=O)N3CCCCCC3)c2)n1 +454731,Cc1csc(-c2csc(S(=O)(=O)N3CCCCCC3)c2)n1,343.06032,[M+H]+,20.0,val,Cc1csc(-c2csc(S(=O)(=O)N3CCCCCC3)c2)n1 +454732,Cc1csc(-c2csc(S(=O)(=O)N3CCCCCC3)c2)n1,343.06032,[M+H]+,60.0,val,Cc1csc(-c2csc(S(=O)(=O)N3CCCCCC3)c2)n1 +454733,Cc1csc(-c2csc(S(=O)(=O)N3CCCCCC3)c2)n1,343.06032,[M+H]+,20.0,val,Cc1csc(-c2csc(S(=O)(=O)N3CCCCCC3)c2)n1 +454734,Cc1csc(-c2csc(S(=O)(=O)N3CCCCCC3)c2)n1,343.06032,[M+H]+,60.0,val,Cc1csc(-c2csc(S(=O)(=O)N3CCCCCC3)c2)n1 +454735,Cc1csc(-c2csc(S(=O)(=O)N3CCCCCC3)c2)n1,343.06032,[M+H]+,20.0,val,Cc1csc(-c2csc(S(=O)(=O)N3CCCCCC3)c2)n1 +454736,Cc1noc(C)c1S(=O)(=O)NC1(c2cccs2)CCOCC1,341.06352,[M-H]-,20.0,val,Cc1noc(C)c1S(=O)(=O)NC1(c2cccs2)CCOCC1 +454737,Cc1noc(C)c1S(=O)(=O)NC1(c2cccs2)CCOCC1,341.06352,[M-H]-,20.0,val,Cc1noc(C)c1S(=O)(=O)NC1(c2cccs2)CCOCC1 +454738,Cc1noc(C)c1S(=O)(=O)NC1(c2cccs2)CCOCC1,341.06352,[M-H]-,45.0,val,Cc1noc(C)c1S(=O)(=O)NC1(c2cccs2)CCOCC1 +454739,Cc1noc(C)c1S(=O)(=O)NC1(c2cccs2)CCOCC1,341.06352,[M-H]-,60.0,val,Cc1noc(C)c1S(=O)(=O)NC1(c2cccs2)CCOCC1 +454740,Cc1noc(C)c1S(=O)(=O)NC1(c2cccs2)CCOCC1,341.06352,[M-H]-,20.0,val,Cc1noc(C)c1S(=O)(=O)NC1(c2cccs2)CCOCC1 +454741,Cc1noc(C)c1S(=O)(=O)NC1(c2cccs2)CCOCC1,341.06352,[M-H]-,45.0,val,Cc1noc(C)c1S(=O)(=O)NC1(c2cccs2)CCOCC1 +454742,Cc1noc(C)c1S(=O)(=O)NC1(c2cccs2)CCOCC1,341.06352,[M-H]-,20.0,val,Cc1noc(C)c1S(=O)(=O)NC1(c2cccs2)CCOCC1 +454743,Cc1noc(C)c1S(=O)(=O)NC1(c2cccs2)CCOCC1,341.06352,[M-H]-,60.0,val,Cc1noc(C)c1S(=O)(=O)NC1(c2cccs2)CCOCC1 +454744,Cc1noc(C)c1S(=O)(=O)NC1(c2cccs2)CCOCC1,377.0402,[M+Cl]-,20.0,val,Cc1noc(C)c1S(=O)(=O)NC1(c2cccs2)CCOCC1 +454745,Cc1noc(C)c1S(=O)(=O)NC1(c2cccs2)CCOCC1,377.0402,[M+Cl]-,20.0,val,Cc1noc(C)c1S(=O)(=O)NC1(c2cccs2)CCOCC1 +454746,Cc1noc(C)c1S(=O)(=O)NC1(c2cccs2)CCOCC1,377.0402,[M+Cl]-,60.0,val,Cc1noc(C)c1S(=O)(=O)NC1(c2cccs2)CCOCC1 +454747,Cc1noc(C)c1S(=O)(=O)NC1(c2cccs2)CCOCC1,377.0402,[M+Cl]-,15.0,val,Cc1noc(C)c1S(=O)(=O)NC1(c2cccs2)CCOCC1 +454748,Cc1noc(C)c1S(=O)(=O)NC1(c2cccs2)CCOCC1,377.0402,[M+Cl]-,20.0,val,Cc1noc(C)c1S(=O)(=O)NC1(c2cccs2)CCOCC1 +454749,CC(C)(CCC(=O)O)NC(=O)COc1ccc([N+](=O)[O-])cc1,309.10921,[M-H]-,20.0,val,CC(C)(CCC(=O)O)NC(=O)COc1ccc([N+](=O)[O-])cc1 +454750,CC(C)(CCC(=O)O)NC(=O)COc1ccc([N+](=O)[O-])cc1,309.10921,[M-H]-,20.0,val,CC(C)(CCC(=O)O)NC(=O)COc1ccc([N+](=O)[O-])cc1 +454751,CC(C)(CCC(=O)O)NC(=O)COc1ccc([N+](=O)[O-])cc1,309.10921,[M-H]-,60.0,val,CC(C)(CCC(=O)O)NC(=O)COc1ccc([N+](=O)[O-])cc1 +454752,CC(C)(CCC(=O)O)NC(=O)COc1ccc([N+](=O)[O-])cc1,309.10921,[M-H]-,30.0,val,CC(C)(CCC(=O)O)NC(=O)COc1ccc([N+](=O)[O-])cc1 +454753,CC(C)(CCC(=O)O)NC(=O)COc1ccc([N+](=O)[O-])cc1,309.10921,[M-H]-,20.0,val,CC(C)(CCC(=O)O)NC(=O)COc1ccc([N+](=O)[O-])cc1 +454754,CC(C)(CCC(=O)O)NC(=O)COc1ccc([N+](=O)[O-])cc1,309.10921,[M-H]-,60.0,val,CC(C)(CCC(=O)O)NC(=O)COc1ccc([N+](=O)[O-])cc1 +454755,CC(C)(CCC(=O)O)NC(=O)COc1ccc([N+](=O)[O-])cc1,309.10921,[M-H]-,30.0,val,CC(C)(CCC(=O)O)NC(=O)COc1ccc([N+](=O)[O-])cc1 +454756,CC(C)(CCC(=O)O)NC(=O)COc1ccc([N+](=O)[O-])cc1,309.10921,[M-H]-,20.0,val,CC(C)(CCC(=O)O)NC(=O)COc1ccc([N+](=O)[O-])cc1 +454757,CC(C)(CCC(=O)O)NC(=O)COc1ccc([N+](=O)[O-])cc1,345.08589,[M+Cl]-,15.0,val,CC(C)(CCC(=O)O)NC(=O)COc1ccc([N+](=O)[O-])cc1 +454758,CC(C)(CCC(=O)O)NC(=O)COc1ccc([N+](=O)[O-])cc1,345.08589,[M+Cl]-,15.0,val,CC(C)(CCC(=O)O)NC(=O)COc1ccc([N+](=O)[O-])cc1 +454759,CC(C)(CCC(=O)O)NC(=O)COc1ccc([N+](=O)[O-])cc1,345.08589,[M+Cl]-,20.0,val,CC(C)(CCC(=O)O)NC(=O)COc1ccc([N+](=O)[O-])cc1 +454760,CC(C)(CCC(=O)O)NC(=O)COc1ccc([N+](=O)[O-])cc1,345.08589,[M+Cl]-,60.0,val,CC(C)(CCC(=O)O)NC(=O)COc1ccc([N+](=O)[O-])cc1 +454761,CC(C)(CCC(=O)O)NC(=O)COc1ccc([N+](=O)[O-])cc1,345.08589,[M+Cl]-,15.0,val,CC(C)(CCC(=O)O)NC(=O)COc1ccc([N+](=O)[O-])cc1 +454762,Cc1ccc(-c2noc(C3CCN(S(C)(=O)=O)CC3)n2)c(=O)[nH]1,337.0976,[M-H]-,20.0,val,Cc1ccc(-c2noc(C3CCN(S(C)(=O)=O)CC3)n2)c(=O)[nH]1 +454763,Cc1ccc(-c2noc(C3CCN(S(C)(=O)=O)CC3)n2)c(=O)[nH]1,337.0976,[M-H]-,20.0,val,Cc1ccc(-c2noc(C3CCN(S(C)(=O)=O)CC3)n2)c(=O)[nH]1 +454764,Cc1ccc(-c2noc(C3CCN(S(C)(=O)=O)CC3)n2)c(=O)[nH]1,337.0976,[M-H]-,60.0,val,Cc1ccc(-c2noc(C3CCN(S(C)(=O)=O)CC3)n2)c(=O)[nH]1 +454765,Cc1ccc(-c2noc(C3CCN(S(C)(=O)=O)CC3)n2)c(=O)[nH]1,337.0976,[M-H]-,30.0,val,Cc1ccc(-c2noc(C3CCN(S(C)(=O)=O)CC3)n2)c(=O)[nH]1 +454766,Cc1ccc(-c2noc(C3CCN(S(C)(=O)=O)CC3)n2)c(=O)[nH]1,337.0976,[M-H]-,20.0,val,Cc1ccc(-c2noc(C3CCN(S(C)(=O)=O)CC3)n2)c(=O)[nH]1 +454767,Cc1c(S(=O)(=O)NCC(Cc2ccccn2)C(=O)O)n(C)nc1,337.0976,[M-H]-,20.0,val,Cc1cnn(C)c1S(=O)(=O)NCC(Cc1ccccn1)C(=O)O +454768,Cc1c(S(=O)(=O)NCC(Cc2ccccn2)C(=O)O)n(C)nc1,337.0976,[M-H]-,20.0,val,Cc1cnn(C)c1S(=O)(=O)NCC(Cc1ccccn1)C(=O)O +454769,Cc1c(S(=O)(=O)NCC(Cc2ccccn2)C(=O)O)n(C)nc1,337.0976,[M-H]-,60.0,val,Cc1cnn(C)c1S(=O)(=O)NCC(Cc1ccccn1)C(=O)O +454770,Cc1c(S(=O)(=O)NCC(Cc2ccccn2)C(=O)O)n(C)nc1,337.0976,[M-H]-,30.0,val,Cc1cnn(C)c1S(=O)(=O)NCC(Cc1ccccn1)C(=O)O +454771,Cc1c(S(=O)(=O)NCC(Cc2ccccn2)C(=O)O)n(C)nc1,337.0976,[M-H]-,20.0,val,Cc1cnn(C)c1S(=O)(=O)NCC(Cc1ccccn1)C(=O)O +454772,Cc1c(S(=O)(=O)NCC(Cc2ccccn2)C(=O)O)n(C)nc1,337.0976,[M-H]-,60.0,val,Cc1cnn(C)c1S(=O)(=O)NCC(Cc1ccccn1)C(=O)O +454773,Cc1c(S(=O)(=O)NCC(Cc2ccccn2)C(=O)O)n(C)nc1,337.0976,[M-H]-,30.0,val,Cc1cnn(C)c1S(=O)(=O)NCC(Cc1ccccn1)C(=O)O +454774,Cc1c(S(=O)(=O)NCC(Cc2ccccn2)C(=O)O)n(C)nc1,337.0976,[M-H]-,20.0,val,Cc1cnn(C)c1S(=O)(=O)NCC(Cc1ccccn1)C(=O)O +454775,Cc1c(S(=O)(=O)NCC(Cc2ccccn2)C(=O)O)n(C)nc1,339.11215,[M+H]+,20.0,val,Cc1cnn(C)c1S(=O)(=O)NCC(Cc1ccccn1)C(=O)O +454776,Cc1c(S(=O)(=O)NCC(Cc2ccccn2)C(=O)O)n(C)nc1,339.11215,[M+H]+,20.0,val,Cc1cnn(C)c1S(=O)(=O)NCC(Cc1ccccn1)C(=O)O +454777,Cc1c(S(=O)(=O)NCC(Cc2ccccn2)C(=O)O)n(C)nc1,339.11215,[M+H]+,60.0,val,Cc1cnn(C)c1S(=O)(=O)NCC(Cc1ccccn1)C(=O)O +454778,Cc1c(S(=O)(=O)NCC(Cc2ccccn2)C(=O)O)n(C)nc1,339.11215,[M+H]+,30.0,val,Cc1cnn(C)c1S(=O)(=O)NCC(Cc1ccccn1)C(=O)O +454779,Cc1c(S(=O)(=O)NCC(Cc2ccccn2)C(=O)O)n(C)nc1,339.11215,[M+H]+,20.0,val,Cc1cnn(C)c1S(=O)(=O)NCC(Cc1ccccn1)C(=O)O +454780,Cc1c(S(=O)(=O)NCC(Cc2ccccn2)C(=O)O)n(C)nc1,339.11215,[M+H]+,60.0,val,Cc1cnn(C)c1S(=O)(=O)NCC(Cc1ccccn1)C(=O)O +454781,Cc1c(S(=O)(=O)NCC(Cc2ccccn2)C(=O)O)n(C)nc1,339.11215,[M+H]+,20.0,val,Cc1cnn(C)c1S(=O)(=O)NCC(Cc1ccccn1)C(=O)O +454782,Cc1ccc(-c2noc(C3CCN(S(C)(=O)=O)CC3)n2)c(=O)[nH]1,339.11215,[M+H]+,20.0,val,Cc1ccc(-c2noc(C3CCN(S(C)(=O)=O)CC3)n2)c(=O)[nH]1 +454783,Cc1ccc(-c2noc(C3CCN(S(C)(=O)=O)CC3)n2)c(=O)[nH]1,339.11215,[M+H]+,20.0,val,Cc1ccc(-c2noc(C3CCN(S(C)(=O)=O)CC3)n2)c(=O)[nH]1 +454784,Cc1ccc(-c2noc(C3CCN(S(C)(=O)=O)CC3)n2)c(=O)[nH]1,339.11215,[M+H]+,60.0,val,Cc1ccc(-c2noc(C3CCN(S(C)(=O)=O)CC3)n2)c(=O)[nH]1 +454785,Cc1ccc(-c2noc(C3CCN(S(C)(=O)=O)CC3)n2)c(=O)[nH]1,339.11215,[M+H]+,30.0,val,Cc1ccc(-c2noc(C3CCN(S(C)(=O)=O)CC3)n2)c(=O)[nH]1 +454786,Cc1ccc(-c2noc(C3CCN(S(C)(=O)=O)CC3)n2)c(=O)[nH]1,339.11215,[M+H]+,20.0,val,Cc1ccc(-c2noc(C3CCN(S(C)(=O)=O)CC3)n2)c(=O)[nH]1 +454787,Cc1ccc(-c2noc(C3CCN(S(C)(=O)=O)CC3)n2)c(=O)[nH]1,339.11215,[M+H]+,60.0,val,Cc1ccc(-c2noc(C3CCN(S(C)(=O)=O)CC3)n2)c(=O)[nH]1 +454788,Cc1ccc(-c2noc(C3CCN(S(C)(=O)=O)CC3)n2)c(=O)[nH]1,339.11215,[M+H]+,30.0,val,Cc1ccc(-c2noc(C3CCN(S(C)(=O)=O)CC3)n2)c(=O)[nH]1 +454789,Cc1ccc(-c2noc(C3CCN(S(C)(=O)=O)CC3)n2)c(=O)[nH]1,339.11215,[M+H]+,20.0,val,Cc1ccc(-c2noc(C3CCN(S(C)(=O)=O)CC3)n2)c(=O)[nH]1 +454790,Cn1cc(S(=O)(=O)N2CCCN(C(=O)c3ccco3)CC2)cn1,339.11215,[M+H]+,20.0,val,Cn1cc(S(=O)(=O)N2CCCN(C(=O)c3ccco3)CC2)cn1 +454791,Cn1cc(S(=O)(=O)N2CCCN(C(=O)c3ccco3)CC2)cn1,339.11215,[M+H]+,20.0,val,Cn1cc(S(=O)(=O)N2CCCN(C(=O)c3ccco3)CC2)cn1 +454792,Cn1cc(S(=O)(=O)N2CCCN(C(=O)c3ccco3)CC2)cn1,339.11215,[M+H]+,60.0,val,Cn1cc(S(=O)(=O)N2CCCN(C(=O)c3ccco3)CC2)cn1 +454793,Cn1cc(S(=O)(=O)N2CCCN(C(=O)c3ccco3)CC2)cn1,339.11215,[M+H]+,30.0,val,Cn1cc(S(=O)(=O)N2CCCN(C(=O)c3ccco3)CC2)cn1 +454794,Cn1cc(S(=O)(=O)N2CCCN(C(=O)c3ccco3)CC2)cn1,339.11215,[M+H]+,20.0,val,Cn1cc(S(=O)(=O)N2CCCN(C(=O)c3ccco3)CC2)cn1 +454795,Cn1cc(S(=O)(=O)N2CCCN(C(=O)c3ccco3)CC2)cn1,339.11215,[M+H]+,30.0,val,Cn1cc(S(=O)(=O)N2CCCN(C(=O)c3ccco3)CC2)cn1 +454796,Cn1cc(S(=O)(=O)N2CCCN(C(=O)c3ccco3)CC2)cn1,339.11215,[M+H]+,60.0,val,Cn1cc(S(=O)(=O)N2CCCN(C(=O)c3ccco3)CC2)cn1 +454797,Cn1cc(S(=O)(=O)N2CCCN(C(=O)c3ccco3)CC2)cn1,339.11215,[M+H]+,20.0,val,Cn1cc(S(=O)(=O)N2CCCN(C(=O)c3ccco3)CC2)cn1 +454798,Cn1ncc2c1nnn(CC(=O)N1CCOCC1C1CC1)c2=O,319.15131,[M+H]+,20.0,val,Cn1ncc2c(=O)n(CC(=O)N3CCOCC3C3CC3)nnc21 +454799,Cn1ncc2c1nnn(CC(=O)N1CCOCC1C1CC1)c2=O,319.15131,[M+H]+,20.0,val,Cn1ncc2c(=O)n(CC(=O)N3CCOCC3C3CC3)nnc21 +454800,Cn1ncc2c1nnn(CC(=O)N1CCOCC1C1CC1)c2=O,319.15131,[M+H]+,60.0,val,Cn1ncc2c(=O)n(CC(=O)N3CCOCC3C3CC3)nnc21 +454801,Cn1ncc2c1nnn(CC(=O)N1CCOCC1C1CC1)c2=O,319.15131,[M+H]+,15.0,val,Cn1ncc2c(=O)n(CC(=O)N3CCOCC3C3CC3)nnc21 +454802,Cn1ncc2c1nnn(CC(=O)N1CCOCC1C1CC1)c2=O,319.15131,[M+H]+,20.0,val,Cn1ncc2c(=O)n(CC(=O)N3CCOCC3C3CC3)nnc21 +454803,COCc1nsc(N2CC3CN(c4cnccn4)CC3C2)n1,319.13356,[M+H]+,20.0,val,COCc1nsc(N2CC3CN(c4cnccn4)CC3C2)n1 +454804,COCc1nsc(N2CC3CN(c4cnccn4)CC3C2)n1,319.13356,[M+H]+,20.0,val,COCc1nsc(N2CC3CN(c4cnccn4)CC3C2)n1 +454805,COCc1nsc(N2CC3CN(c4cnccn4)CC3C2)n1,319.13356,[M+H]+,60.0,val,COCc1nsc(N2CC3CN(c4cnccn4)CC3C2)n1 +454806,COCc1nsc(N2CC3CN(c4cnccn4)CC3C2)n1,319.13356,[M+H]+,30.0,val,COCc1nsc(N2CC3CN(c4cnccn4)CC3C2)n1 +454807,COCc1nsc(N2CC3CN(c4cnccn4)CC3C2)n1,319.13356,[M+H]+,20.0,val,COCc1nsc(N2CC3CN(c4cnccn4)CC3C2)n1 +454808,COCc1nsc(N2CC3CN(c4cnccn4)CC3C2)n1,319.13356,[M+H]+,45.0,val,COCc1nsc(N2CC3CN(c4cnccn4)CC3C2)n1 +454809,COCc1nsc(N2CC3CN(c4cnccn4)CC3C2)n1,319.13356,[M+H]+,60.0,val,COCc1nsc(N2CC3CN(c4cnccn4)CC3C2)n1 +454810,COCc1nsc(N2CC3CN(c4cnccn4)CC3C2)n1,319.13356,[M+H]+,20.0,val,COCc1nsc(N2CC3CN(c4cnccn4)CC3C2)n1 +454811,CC(O)(CN1C[C@H](O)C[C@H]1CO)c1c(F)cc(Br)cc1,392.05144,[M+FA]-,20.0,val,CC(O)(CN1C[C@H](O)C[C@H]1CO)c1ccc(Br)cc1F +454812,CC(O)(CN1C[C@H](O)C[C@H]1CO)c1c(F)cc(Br)cc1,392.05144,[M+FA]-,20.0,val,CC(O)(CN1C[C@H](O)C[C@H]1CO)c1ccc(Br)cc1F +454813,CC(O)(CN1C[C@H](O)C[C@H]1CO)c1c(F)cc(Br)cc1,392.05144,[M+FA]-,60.0,val,CC(O)(CN1C[C@H](O)C[C@H]1CO)c1ccc(Br)cc1F +454814,CC(O)(CN1C[C@H](O)C[C@H]1CO)c1c(F)cc(Br)cc1,392.05144,[M+FA]-,15.0,val,CC(O)(CN1C[C@H](O)C[C@H]1CO)c1ccc(Br)cc1F +454815,CC(O)(CN1C[C@H](O)C[C@H]1CO)c1c(F)cc(Br)cc1,392.05144,[M+FA]-,20.0,val,CC(O)(CN1C[C@H](O)C[C@H]1CO)c1ccc(Br)cc1F +454816,Cc1c(Br)ccc(F)c1C(=O)N(C)CC(C)(CO)CO,348.06051,[M+H]+,20.0,val,Cc1c(Br)ccc(F)c1C(=O)N(C)CC(C)(CO)CO +454817,Cc1c(Br)ccc(F)c1C(=O)N(C)CC(C)(CO)CO,348.06051,[M+H]+,20.0,val,Cc1c(Br)ccc(F)c1C(=O)N(C)CC(C)(CO)CO +454818,Cc1c(Br)ccc(F)c1C(=O)N(C)CC(C)(CO)CO,348.06051,[M+H]+,60.0,val,Cc1c(Br)ccc(F)c1C(=O)N(C)CC(C)(CO)CO +454819,Cc1c(Br)ccc(F)c1C(=O)N(C)CC(C)(CO)CO,348.06051,[M+H]+,30.0,val,Cc1c(Br)ccc(F)c1C(=O)N(C)CC(C)(CO)CO +454820,Cc1c(Br)ccc(F)c1C(=O)N(C)CC(C)(CO)CO,348.06051,[M+H]+,20.0,val,Cc1c(Br)ccc(F)c1C(=O)N(C)CC(C)(CO)CO +454821,Cc1c(Br)ccc(F)c1C(=O)N(C)CC(C)(CO)CO,348.06051,[M+H]+,60.0,val,Cc1c(Br)ccc(F)c1C(=O)N(C)CC(C)(CO)CO +454822,Cc1c(Br)ccc(F)c1C(=O)N(C)CC(C)(CO)CO,348.06051,[M+H]+,30.0,val,Cc1c(Br)ccc(F)c1C(=O)N(C)CC(C)(CO)CO +454823,Cc1c(Br)ccc(F)c1C(=O)N(C)CC(C)(CO)CO,348.06051,[M+H]+,20.0,val,Cc1c(Br)ccc(F)c1C(=O)N(C)CC(C)(CO)CO +454824,CC(O)(CN1C[C@H](O)C[C@H]1CO)c1c(F)cc(Br)cc1,348.06051,[M+H]+,20.0,val,CC(O)(CN1C[C@H](O)C[C@H]1CO)c1ccc(Br)cc1F +454825,CC(O)(CN1C[C@H](O)C[C@H]1CO)c1c(F)cc(Br)cc1,348.06051,[M+H]+,20.0,val,CC(O)(CN1C[C@H](O)C[C@H]1CO)c1ccc(Br)cc1F +454826,CC(O)(CN1C[C@H](O)C[C@H]1CO)c1c(F)cc(Br)cc1,348.06051,[M+H]+,60.0,val,CC(O)(CN1C[C@H](O)C[C@H]1CO)c1ccc(Br)cc1F +454827,CC(O)(CN1C[C@H](O)C[C@H]1CO)c1c(F)cc(Br)cc1,348.06051,[M+H]+,20.0,val,CC(O)(CN1C[C@H](O)C[C@H]1CO)c1ccc(Br)cc1F +454828,CC(C)(C)OC(=O)N1CCC[C@@H]1c1cc(Br)cnc1,327.07027,[M+H]+,20.0,val,CC(C)(C)OC(=O)N1CCC[C@@H]1c1cncc(Br)c1 +454829,CC(C)(C)OC(=O)N1CCC[C@@H]1c1cc(Br)cnc1,327.07027,[M+H]+,20.0,val,CC(C)(C)OC(=O)N1CCC[C@@H]1c1cncc(Br)c1 +454830,CC(C)(C)OC(=O)N1CCC[C@@H]1c1cc(Br)cnc1,327.07027,[M+H]+,60.0,val,CC(C)(C)OC(=O)N1CCC[C@@H]1c1cncc(Br)c1 +454831,CC(C)(C)OC(=O)N1CCC[C@@H]1c1cc(Br)cnc1,327.07027,[M+H]+,30.0,val,CC(C)(C)OC(=O)N1CCC[C@@H]1c1cncc(Br)c1 +454832,CC(C)(C)OC(=O)N1CCC[C@@H]1c1cc(Br)cnc1,327.07027,[M+H]+,20.0,val,CC(C)(C)OC(=O)N1CCC[C@@H]1c1cncc(Br)c1 +454833,O=C(O)c1cc(Br)cc(NCCCN2CCCC2)c1,327.07027,[M+H]+,20.0,val,O=C(O)c1cc(Br)cc(NCCCN2CCCC2)c1 +454834,O=C(O)c1cc(Br)cc(NCCCN2CCCC2)c1,327.07027,[M+H]+,20.0,val,O=C(O)c1cc(Br)cc(NCCCN2CCCC2)c1 +454835,O=C(O)c1cc(Br)cc(NCCCN2CCCC2)c1,327.07027,[M+H]+,60.0,val,O=C(O)c1cc(Br)cc(NCCCN2CCCC2)c1 +454836,O=C(O)c1cc(Br)cc(NCCCN2CCCC2)c1,327.07027,[M+H]+,30.0,val,O=C(O)c1cc(Br)cc(NCCCN2CCCC2)c1 +454837,O=C(O)c1cc(Br)cc(NCCCN2CCCC2)c1,327.07027,[M+H]+,20.0,val,O=C(O)c1cc(Br)cc(NCCCN2CCCC2)c1 +454838,CC(C)(C)OC(=O)N1CCC[C@@H]1c1cncc(Br)c1,327.07027,[M+H]+,20.0,val,CC(C)(C)OC(=O)N1CCC[C@@H]1c1cncc(Br)c1 +454839,CC(C)(C)OC(=O)N1CCC[C@@H]1c1cncc(Br)c1,327.07027,[M+H]+,20.0,val,CC(C)(C)OC(=O)N1CCC[C@@H]1c1cncc(Br)c1 +454840,CC(C)(C)OC(=O)N1CCC[C@@H]1c1cncc(Br)c1,327.07027,[M+H]+,60.0,val,CC(C)(C)OC(=O)N1CCC[C@@H]1c1cncc(Br)c1 +454841,CC(C)(C)OC(=O)N1CCC[C@@H]1c1cncc(Br)c1,327.07027,[M+H]+,30.0,val,CC(C)(C)OC(=O)N1CCC[C@@H]1c1cncc(Br)c1 +454842,CC(C)(C)OC(=O)N1CCC[C@@H]1c1cncc(Br)c1,327.07027,[M+H]+,20.0,val,CC(C)(C)OC(=O)N1CCC[C@@H]1c1cncc(Br)c1 +454843,O=C(NCCCN1CCOCC1)c1ccccc1Br,327.07027,[M+H]+,20.0,val,O=C(NCCCN1CCOCC1)c1ccccc1Br +454844,O=C(NCCCN1CCOCC1)c1ccccc1Br,327.07027,[M+H]+,20.0,val,O=C(NCCCN1CCOCC1)c1ccccc1Br +454845,O=C(NCCCN1CCOCC1)c1ccccc1Br,327.07027,[M+H]+,60.0,val,O=C(NCCCN1CCOCC1)c1ccccc1Br +454846,O=C(NCCCN1CCOCC1)c1ccccc1Br,327.07027,[M+H]+,30.0,val,O=C(NCCCN1CCOCC1)c1ccccc1Br +454847,O=C(NCCCN1CCOCC1)c1ccccc1Br,327.07027,[M+H]+,20.0,val,O=C(NCCCN1CCOCC1)c1ccccc1Br +454848,O=C(NCCCN1CCOCC1)c1ccccc1Br,327.07027,[M+H]+,60.0,val,O=C(NCCCN1CCOCC1)c1ccccc1Br +454849,O=C(NCCCN1CCOCC1)c1ccccc1Br,327.07027,[M+H]+,30.0,val,O=C(NCCCN1CCOCC1)c1ccccc1Br +454850,O=C(NCCCN1CCOCC1)c1ccccc1Br,327.07027,[M+H]+,20.0,val,O=C(NCCCN1CCOCC1)c1ccccc1Br +454851,O=C(O)C(CNS(=O)(=O)N1CCCC1)Cc1ccc(Cl)cc1,345.06813,[M-H]-,20.0,val,O=C(O)C(CNS(=O)(=O)N1CCCC1)Cc1ccc(Cl)cc1 +454852,O=C(O)C(CNS(=O)(=O)N1CCCC1)Cc1ccc(Cl)cc1,345.06813,[M-H]-,20.0,val,O=C(O)C(CNS(=O)(=O)N1CCCC1)Cc1ccc(Cl)cc1 +454853,O=C(O)C(CNS(=O)(=O)N1CCCC1)Cc1ccc(Cl)cc1,345.06813,[M-H]-,60.0,val,O=C(O)C(CNS(=O)(=O)N1CCCC1)Cc1ccc(Cl)cc1 +454854,O=C(O)C(CNS(=O)(=O)N1CCCC1)Cc1ccc(Cl)cc1,345.06813,[M-H]-,30.0,val,O=C(O)C(CNS(=O)(=O)N1CCCC1)Cc1ccc(Cl)cc1 +454855,O=C(O)C(CNS(=O)(=O)N1CCCC1)Cc1ccc(Cl)cc1,345.06813,[M-H]-,20.0,val,O=C(O)C(CNS(=O)(=O)N1CCCC1)Cc1ccc(Cl)cc1 +454856,O=C(O)C(CNS(=O)(=O)N1CCCC1)Cc1ccc(Cl)cc1,345.06813,[M-H]-,60.0,val,O=C(O)C(CNS(=O)(=O)N1CCCC1)Cc1ccc(Cl)cc1 +454857,O=C(O)C(CNS(=O)(=O)N1CCCC1)Cc1ccc(Cl)cc1,345.06813,[M-H]-,30.0,val,O=C(O)C(CNS(=O)(=O)N1CCCC1)Cc1ccc(Cl)cc1 +454858,O=C(O)C(CNS(=O)(=O)N1CCCC1)Cc1ccc(Cl)cc1,345.06813,[M-H]-,20.0,val,O=C(O)C(CNS(=O)(=O)N1CCCC1)Cc1ccc(Cl)cc1 +454859,CC(NC(=O)c1cc(S(N)(=O)=O)c(Cl)o1)C1CC2CCC1C2,345.06813,[M-H]-,20.0,val,CC(NC(=O)c1cc(S(N)(=O)=O)c(Cl)o1)C1CC2CCC1C2 +454860,CC(NC(=O)c1cc(S(N)(=O)=O)c(Cl)o1)C1CC2CCC1C2,345.06813,[M-H]-,20.0,val,CC(NC(=O)c1cc(S(N)(=O)=O)c(Cl)o1)C1CC2CCC1C2 +454861,CC(NC(=O)c1cc(S(N)(=O)=O)c(Cl)o1)C1CC2CCC1C2,345.06813,[M-H]-,60.0,val,CC(NC(=O)c1cc(S(N)(=O)=O)c(Cl)o1)C1CC2CCC1C2 +454862,CC(NC(=O)c1cc(S(N)(=O)=O)c(Cl)o1)C1CC2CCC1C2,345.06813,[M-H]-,30.0,val,CC(NC(=O)c1cc(S(N)(=O)=O)c(Cl)o1)C1CC2CCC1C2 +454863,CC(NC(=O)c1cc(S(N)(=O)=O)c(Cl)o1)C1CC2CCC1C2,345.06813,[M-H]-,20.0,val,CC(NC(=O)c1cc(S(N)(=O)=O)c(Cl)o1)C1CC2CCC1C2 +454864,CC(NC(=O)c1cc(S(N)(=O)=O)c(Cl)o1)C1CC2CCC1C2,345.06813,[M-H]-,60.0,val,CC(NC(=O)c1cc(S(N)(=O)=O)c(Cl)o1)C1CC2CCC1C2 +454865,CC(NC(=O)c1cc(S(N)(=O)=O)c(Cl)o1)C1CC2CCC1C2,345.06813,[M-H]-,30.0,val,CC(NC(=O)c1cc(S(N)(=O)=O)c(Cl)o1)C1CC2CCC1C2 +454866,CC(NC(=O)c1cc(S(N)(=O)=O)c(Cl)o1)C1CC2CCC1C2,345.06813,[M-H]-,20.0,val,CC(NC(=O)c1cc(S(N)(=O)=O)c(Cl)o1)C1CC2CCC1C2 +454867,CC(NC(=O)c1cc(S(N)(=O)=O)c(Cl)o1)C1CC2CCC1C2,381.04481,[M+Cl]-,20.0,val,CC(NC(=O)c1cc(S(N)(=O)=O)c(Cl)o1)C1CC2CCC1C2 +454868,CC(NC(=O)c1cc(S(N)(=O)=O)c(Cl)o1)C1CC2CCC1C2,381.04481,[M+Cl]-,20.0,val,CC(NC(=O)c1cc(S(N)(=O)=O)c(Cl)o1)C1CC2CCC1C2 +454869,CC(NC(=O)c1cc(S(N)(=O)=O)c(Cl)o1)C1CC2CCC1C2,381.04481,[M+Cl]-,60.0,val,CC(NC(=O)c1cc(S(N)(=O)=O)c(Cl)o1)C1CC2CCC1C2 +454870,CC(NC(=O)c1cc(S(N)(=O)=O)c(Cl)o1)C1CC2CCC1C2,381.04481,[M+Cl]-,15.0,val,CC(NC(=O)c1cc(S(N)(=O)=O)c(Cl)o1)C1CC2CCC1C2 +454871,CC(NC(=O)c1cc(S(N)(=O)=O)c(Cl)o1)C1CC2CCC1C2,381.04481,[M+Cl]-,20.0,val,CC(NC(=O)c1cc(S(N)(=O)=O)c(Cl)o1)C1CC2CCC1C2 +454872,CC(NC(=O)c1cc(S(N)(=O)=O)c(Cl)o1)C1CC2CCC1C2,391.07361,[M+FA]-,20.0,val,CC(NC(=O)c1cc(S(N)(=O)=O)c(Cl)o1)C1CC2CCC1C2 +454873,CC(NC(=O)c1cc(S(N)(=O)=O)c(Cl)o1)C1CC2CCC1C2,391.07361,[M+FA]-,20.0,val,CC(NC(=O)c1cc(S(N)(=O)=O)c(Cl)o1)C1CC2CCC1C2 +454874,CC(NC(=O)c1cc(S(N)(=O)=O)c(Cl)o1)C1CC2CCC1C2,391.07361,[M+FA]-,60.0,val,CC(NC(=O)c1cc(S(N)(=O)=O)c(Cl)o1)C1CC2CCC1C2 +454875,CC(NC(=O)c1cc(S(N)(=O)=O)c(Cl)o1)C1CC2CCC1C2,391.07361,[M+FA]-,15.0,val,CC(NC(=O)c1cc(S(N)(=O)=O)c(Cl)o1)C1CC2CCC1C2 +454876,CC(NC(=O)c1cc(S(N)(=O)=O)c(Cl)o1)C1CC2CCC1C2,391.07361,[M+FA]-,20.0,val,CC(NC(=O)c1cc(S(N)(=O)=O)c(Cl)o1)C1CC2CCC1C2 +454877,O=C(O)C(CNS(=O)(=O)N1CCCC1)Cc1ccc(Cl)cc1,347.08268,[M+H]+,20.0,val,O=C(O)C(CNS(=O)(=O)N1CCCC1)Cc1ccc(Cl)cc1 +454878,O=C(O)C(CNS(=O)(=O)N1CCCC1)Cc1ccc(Cl)cc1,347.08268,[M+H]+,20.0,val,O=C(O)C(CNS(=O)(=O)N1CCCC1)Cc1ccc(Cl)cc1 +454879,O=C(O)C(CNS(=O)(=O)N1CCCC1)Cc1ccc(Cl)cc1,347.08268,[M+H]+,60.0,val,O=C(O)C(CNS(=O)(=O)N1CCCC1)Cc1ccc(Cl)cc1 +454880,O=C(O)C(CNS(=O)(=O)N1CCCC1)Cc1ccc(Cl)cc1,347.08268,[M+H]+,15.0,val,O=C(O)C(CNS(=O)(=O)N1CCCC1)Cc1ccc(Cl)cc1 +454881,O=C(O)C(CNS(=O)(=O)N1CCCC1)Cc1ccc(Cl)cc1,347.08268,[M+H]+,20.0,val,O=C(O)C(CNS(=O)(=O)N1CCCC1)Cc1ccc(Cl)cc1 +454882,O=S(=O)(NC1CCCCCC1)c1ccc(OC(F)F)cc1,318.0981,[M-H]-,20.0,val,O=S(=O)(NC1CCCCCC1)c1ccc(OC(F)F)cc1 +454883,O=S(=O)(NC1CCCCCC1)c1ccc(OC(F)F)cc1,318.0981,[M-H]-,20.0,val,O=S(=O)(NC1CCCCCC1)c1ccc(OC(F)F)cc1 +454884,O=S(=O)(NC1CCCCCC1)c1ccc(OC(F)F)cc1,318.0981,[M-H]-,60.0,val,O=S(=O)(NC1CCCCCC1)c1ccc(OC(F)F)cc1 +454885,O=S(=O)(NC1CCCCCC1)c1ccc(OC(F)F)cc1,318.0981,[M-H]-,20.0,val,O=S(=O)(NC1CCCCCC1)c1ccc(OC(F)F)cc1 +454886,O=S(=O)(NC1CCCCCC1)c1ccc(OC(F)F)cc1,318.0981,[M-H]-,60.0,val,O=S(=O)(NC1CCCCCC1)c1ccc(OC(F)F)cc1 +454887,CCCCN(C)S(=O)(=O)c1ccc(NC(=O)CC(F)(F)F)cc1,351.09957,[M-H]-,20.0,val,CCCCN(C)S(=O)(=O)c1ccc(NC(=O)CC(F)(F)F)cc1 +454888,CCCCN(C)S(=O)(=O)c1ccc(NC(=O)CC(F)(F)F)cc1,351.09957,[M-H]-,20.0,val,CCCCN(C)S(=O)(=O)c1ccc(NC(=O)CC(F)(F)F)cc1 +454889,CCCCN(C)S(=O)(=O)c1ccc(NC(=O)CC(F)(F)F)cc1,351.09957,[M-H]-,30.0,val,CCCCN(C)S(=O)(=O)c1ccc(NC(=O)CC(F)(F)F)cc1 +454890,CCCCN(C)S(=O)(=O)c1ccc(NC(=O)CC(F)(F)F)cc1,351.09957,[M-H]-,60.0,val,CCCCN(C)S(=O)(=O)c1ccc(NC(=O)CC(F)(F)F)cc1 +454891,CCCCN(C)S(=O)(=O)c1ccc(NC(=O)CC(F)(F)F)cc1,351.09957,[M-H]-,20.0,val,CCCCN(C)S(=O)(=O)c1ccc(NC(=O)CC(F)(F)F)cc1 +454892,CCCCN(C)S(=O)(=O)c1ccc(NC(=O)CC(F)(F)F)cc1,351.09957,[M-H]-,45.0,val,CCCCN(C)S(=O)(=O)c1ccc(NC(=O)CC(F)(F)F)cc1 +454893,CCCCN(C)S(=O)(=O)c1ccc(NC(=O)CC(F)(F)F)cc1,351.09957,[M-H]-,60.0,val,CCCCN(C)S(=O)(=O)c1ccc(NC(=O)CC(F)(F)F)cc1 +454894,CCCCN(C)S(=O)(=O)c1ccc(NC(=O)CC(F)(F)F)cc1,351.09957,[M-H]-,20.0,val,CCCCN(C)S(=O)(=O)c1ccc(NC(=O)CC(F)(F)F)cc1 +454895,CCCCN(C)S(=O)(=O)c1ccc(NC(=O)CC(F)(F)F)cc1,387.07625,[M+Cl]-,20.0,val,CCCCN(C)S(=O)(=O)c1ccc(NC(=O)CC(F)(F)F)cc1 +454896,CCCCN(C)S(=O)(=O)c1ccc(NC(=O)CC(F)(F)F)cc1,387.07625,[M+Cl]-,20.0,val,CCCCN(C)S(=O)(=O)c1ccc(NC(=O)CC(F)(F)F)cc1 +454897,CCCCN(C)S(=O)(=O)c1ccc(NC(=O)CC(F)(F)F)cc1,387.07625,[M+Cl]-,60.0,val,CCCCN(C)S(=O)(=O)c1ccc(NC(=O)CC(F)(F)F)cc1 +454898,CCCCN(C)S(=O)(=O)c1ccc(NC(=O)CC(F)(F)F)cc1,387.07625,[M+Cl]-,15.0,val,CCCCN(C)S(=O)(=O)c1ccc(NC(=O)CC(F)(F)F)cc1 +454899,CCCCN(C)S(=O)(=O)c1ccc(NC(=O)CC(F)(F)F)cc1,387.07625,[M+Cl]-,20.0,val,CCCCN(C)S(=O)(=O)c1ccc(NC(=O)CC(F)(F)F)cc1 +454900,CCCCN(C)S(=O)(=O)c1ccc(NC(=O)CC(F)(F)F)cc1,397.10505,[M+FA]-,30.0,val,CCCCN(C)S(=O)(=O)c1ccc(NC(=O)CC(F)(F)F)cc1 +454901,CCCCN(C)S(=O)(=O)c1ccc(NC(=O)CC(F)(F)F)cc1,397.10505,[M+FA]-,30.0,val,CCCCN(C)S(=O)(=O)c1ccc(NC(=O)CC(F)(F)F)cc1 +454902,CCCCN(C)S(=O)(=O)c1ccc(NC(=O)CC(F)(F)F)cc1,397.10505,[M+FA]-,60.0,val,CCCCN(C)S(=O)(=O)c1ccc(NC(=O)CC(F)(F)F)cc1 +454903,CCCCN(C)S(=O)(=O)c1ccc(NC(=O)CC(F)(F)F)cc1,397.10505,[M+FA]-,20.0,val,CCCCN(C)S(=O)(=O)c1ccc(NC(=O)CC(F)(F)F)cc1 +454904,CCCCN(C)S(=O)(=O)c1ccc(NC(=O)CC(F)(F)F)cc1,397.10505,[M+FA]-,30.0,val,CCCCN(C)S(=O)(=O)c1ccc(NC(=O)CC(F)(F)F)cc1 +454905,CCCCN(C)S(=O)(=O)c1ccc(NC(=O)CC(F)(F)F)cc1,353.11412,[M+H]+,20.0,val,CCCCN(C)S(=O)(=O)c1ccc(NC(=O)CC(F)(F)F)cc1 +454906,CCCCN(C)S(=O)(=O)c1ccc(NC(=O)CC(F)(F)F)cc1,353.11412,[M+H]+,20.0,val,CCCCN(C)S(=O)(=O)c1ccc(NC(=O)CC(F)(F)F)cc1 +454907,CCCCN(C)S(=O)(=O)c1ccc(NC(=O)CC(F)(F)F)cc1,353.11412,[M+H]+,60.0,val,CCCCN(C)S(=O)(=O)c1ccc(NC(=O)CC(F)(F)F)cc1 +454908,CCCCN(C)S(=O)(=O)c1ccc(NC(=O)CC(F)(F)F)cc1,353.11412,[M+H]+,30.0,val,CCCCN(C)S(=O)(=O)c1ccc(NC(=O)CC(F)(F)F)cc1 +454909,CCCCN(C)S(=O)(=O)c1ccc(NC(=O)CC(F)(F)F)cc1,353.11412,[M+H]+,20.0,val,CCCCN(C)S(=O)(=O)c1ccc(NC(=O)CC(F)(F)F)cc1 +454910,CC(C)S(=O)(=O)N1CCC(COc2cccc(C(F)(F)F)n2)C1,353.11412,[M+H]+,20.0,val,CC(C)S(=O)(=O)N1CCC(COc2cccc(C(F)(F)F)n2)C1 +454911,CC(C)S(=O)(=O)N1CCC(COc2cccc(C(F)(F)F)n2)C1,353.11412,[M+H]+,20.0,val,CC(C)S(=O)(=O)N1CCC(COc2cccc(C(F)(F)F)n2)C1 +454912,CC(C)S(=O)(=O)N1CCC(COc2cccc(C(F)(F)F)n2)C1,353.11412,[M+H]+,60.0,val,CC(C)S(=O)(=O)N1CCC(COc2cccc(C(F)(F)F)n2)C1 +454913,CC(C)S(=O)(=O)N1CCC(COc2cccc(C(F)(F)F)n2)C1,353.11412,[M+H]+,30.0,val,CC(C)S(=O)(=O)N1CCC(COc2cccc(C(F)(F)F)n2)C1 +454914,CC(C)S(=O)(=O)N1CCC(COc2cccc(C(F)(F)F)n2)C1,353.11412,[M+H]+,20.0,val,CC(C)S(=O)(=O)N1CCC(COc2cccc(C(F)(F)F)n2)C1 +454915,CC(C)S(=O)(=O)N1CCC(COc2cccc(C(F)(F)F)n2)C1,353.11412,[M+H]+,30.0,val,CC(C)S(=O)(=O)N1CCC(COc2cccc(C(F)(F)F)n2)C1 +454916,CC(C)S(=O)(=O)N1CCC(COc2cccc(C(F)(F)F)n2)C1,353.11412,[M+H]+,20.0,val,CC(C)S(=O)(=O)N1CCC(COc2cccc(C(F)(F)F)n2)C1 +454917,CC(C)S(=O)(=O)N1CCC(COc2cccc(C(F)(F)F)n2)C1,353.11412,[M+H]+,60.0,val,CC(C)S(=O)(=O)N1CCC(COc2cccc(C(F)(F)F)n2)C1 +454918,Cc1c[nH]c(=O)c(CNC(=O)NC2CCN(CC(F)(F)F)C2)c1,331.13873,[M-H]-,20.0,val,Cc1c[nH]c(=O)c(CNC(=O)NC2CCN(CC(F)(F)F)C2)c1 +454919,Cc1c[nH]c(=O)c(CNC(=O)NC2CCN(CC(F)(F)F)C2)c1,331.13873,[M-H]-,20.0,val,Cc1c[nH]c(=O)c(CNC(=O)NC2CCN(CC(F)(F)F)C2)c1 +454920,Cc1c[nH]c(=O)c(CNC(=O)NC2CCN(CC(F)(F)F)C2)c1,331.13873,[M-H]-,60.0,val,Cc1c[nH]c(=O)c(CNC(=O)NC2CCN(CC(F)(F)F)C2)c1 +454921,Cc1c[nH]c(=O)c(CNC(=O)NC2CCN(CC(F)(F)F)C2)c1,331.13873,[M-H]-,30.0,val,Cc1c[nH]c(=O)c(CNC(=O)NC2CCN(CC(F)(F)F)C2)c1 +454922,Cc1c[nH]c(=O)c(CNC(=O)NC2CCN(CC(F)(F)F)C2)c1,331.13873,[M-H]-,20.0,val,Cc1c[nH]c(=O)c(CNC(=O)NC2CCN(CC(F)(F)F)C2)c1 +454923,Cc1c[nH]c(=O)c(CNC(=O)NC2CCN(CC(F)(F)F)C2)c1,331.13873,[M-H]-,60.0,val,Cc1c[nH]c(=O)c(CNC(=O)NC2CCN(CC(F)(F)F)C2)c1 +454924,Cc1c[nH]c(=O)c(CNC(=O)NC2CCN(CC(F)(F)F)C2)c1,331.13873,[M-H]-,30.0,val,Cc1c[nH]c(=O)c(CNC(=O)NC2CCN(CC(F)(F)F)C2)c1 +454925,Cc1c[nH]c(=O)c(CNC(=O)NC2CCN(CC(F)(F)F)C2)c1,331.13873,[M-H]-,20.0,val,Cc1c[nH]c(=O)c(CNC(=O)NC2CCN(CC(F)(F)F)C2)c1 +454926,CC(C)[C@H](NC(=O)N1CCc2c(C1)ncn(C)c2=O)C(F)(F)F,333.15329,[M+H]+,20.0,val,CC(C)[C@H](NC(=O)N1CCc2c(ncn(C)c2=O)C1)C(F)(F)F +454927,CC(C)[C@H](NC(=O)N1CCc2c(C1)ncn(C)c2=O)C(F)(F)F,333.15329,[M+H]+,20.0,val,CC(C)[C@H](NC(=O)N1CCc2c(ncn(C)c2=O)C1)C(F)(F)F +454928,CC(C)[C@H](NC(=O)N1CCc2c(C1)ncn(C)c2=O)C(F)(F)F,333.15329,[M+H]+,30.0,val,CC(C)[C@H](NC(=O)N1CCc2c(ncn(C)c2=O)C1)C(F)(F)F +454929,CC(C)[C@H](NC(=O)N1CCc2c(C1)ncn(C)c2=O)C(F)(F)F,333.15329,[M+H]+,60.0,val,CC(C)[C@H](NC(=O)N1CCc2c(ncn(C)c2=O)C1)C(F)(F)F +454930,CC(C)[C@H](NC(=O)N1CCc2c(C1)ncn(C)c2=O)C(F)(F)F,333.15329,[M+H]+,15.0,val,CC(C)[C@H](NC(=O)N1CCc2c(ncn(C)c2=O)C1)C(F)(F)F +454931,CC(C)[C@H](NC(=O)N1CCc2c(C1)ncn(C)c2=O)C(F)(F)F,333.15329,[M+H]+,20.0,val,CC(C)[C@H](NC(=O)N1CCc2c(ncn(C)c2=O)C1)C(F)(F)F +454932,CC(C)[C@H](NC(=O)N1CCc2c(C1)ncn(C)c2=O)C(F)(F)F,333.15329,[M+H]+,60.0,val,CC(C)[C@H](NC(=O)N1CCc2c(ncn(C)c2=O)C1)C(F)(F)F +454933,CC(C)[C@H](NC(=O)N1CCc2c(C1)ncn(C)c2=O)C(F)(F)F,333.15329,[M+H]+,20.0,val,CC(C)[C@H](NC(=O)N1CCc2c(ncn(C)c2=O)C1)C(F)(F)F +454934,Cc1c[nH]c(=O)c(CNC(=O)NC2CCN(CC(F)(F)F)C2)c1,333.15329,[M+H]+,20.0,val,Cc1c[nH]c(=O)c(CNC(=O)NC2CCN(CC(F)(F)F)C2)c1 +454935,Cc1c[nH]c(=O)c(CNC(=O)NC2CCN(CC(F)(F)F)C2)c1,333.15329,[M+H]+,20.0,val,Cc1c[nH]c(=O)c(CNC(=O)NC2CCN(CC(F)(F)F)C2)c1 +454936,Cc1c[nH]c(=O)c(CNC(=O)NC2CCN(CC(F)(F)F)C2)c1,333.15329,[M+H]+,30.0,val,Cc1c[nH]c(=O)c(CNC(=O)NC2CCN(CC(F)(F)F)C2)c1 +454937,Cc1c[nH]c(=O)c(CNC(=O)NC2CCN(CC(F)(F)F)C2)c1,333.15329,[M+H]+,60.0,val,Cc1c[nH]c(=O)c(CNC(=O)NC2CCN(CC(F)(F)F)C2)c1 +454938,Cc1c[nH]c(=O)c(CNC(=O)NC2CCN(CC(F)(F)F)C2)c1,333.15329,[M+H]+,15.0,val,Cc1c[nH]c(=O)c(CNC(=O)NC2CCN(CC(F)(F)F)C2)c1 +454939,Cc1c[nH]c(=O)c(CNC(=O)NC2CCN(CC(F)(F)F)C2)c1,333.15329,[M+H]+,20.0,val,Cc1c[nH]c(=O)c(CNC(=O)NC2CCN(CC(F)(F)F)C2)c1 +454940,Cc1c[nH]c(=O)c(CNC(=O)NC2CCN(CC(F)(F)F)C2)c1,333.15329,[M+H]+,60.0,val,Cc1c[nH]c(=O)c(CNC(=O)NC2CCN(CC(F)(F)F)C2)c1 +454941,Cc1c[nH]c(=O)c(CNC(=O)NC2CCN(CC(F)(F)F)C2)c1,333.15329,[M+H]+,20.0,val,Cc1c[nH]c(=O)c(CNC(=O)NC2CCN(CC(F)(F)F)C2)c1 +454942,CC1CN(C(=O)NCc2ccc(C(N)=O)o2)CCN1CC(F)(F)F,347.13365,[M-H]-,30.0,val,CC1CN(C(=O)NCc2ccc(C(N)=O)o2)CCN1CC(F)(F)F +454943,CC1CN(C(=O)NCc2ccc(C(N)=O)o2)CCN1CC(F)(F)F,347.13365,[M-H]-,30.0,val,CC1CN(C(=O)NCc2ccc(C(N)=O)o2)CCN1CC(F)(F)F +454944,CC1CN(C(=O)NCc2ccc(C(N)=O)o2)CCN1CC(F)(F)F,347.13365,[M-H]-,20.0,val,CC1CN(C(=O)NCc2ccc(C(N)=O)o2)CCN1CC(F)(F)F +454945,CC1CN(C(=O)NCc2ccc(C(N)=O)o2)CCN1CC(F)(F)F,347.13365,[M-H]-,60.0,val,CC1CN(C(=O)NCc2ccc(C(N)=O)o2)CCN1CC(F)(F)F +454946,CC1CN(C(=O)NCc2ccc(C(N)=O)o2)CCN1CC(F)(F)F,347.13365,[M-H]-,30.0,val,CC1CN(C(=O)NCc2ccc(C(N)=O)o2)CCN1CC(F)(F)F +454947,CC1CN(C(=O)NCc2ccc(C(N)=O)o2)CCN1CC(F)(F)F,383.11033,[M+Cl]-,20.0,val,CC1CN(C(=O)NCc2ccc(C(N)=O)o2)CCN1CC(F)(F)F +454948,CC1CN(C(=O)NCc2ccc(C(N)=O)o2)CCN1CC(F)(F)F,383.11033,[M+Cl]-,15.0,val,CC1CN(C(=O)NCc2ccc(C(N)=O)o2)CCN1CC(F)(F)F +454949,CC1CN(C(=O)NCc2ccc(C(N)=O)o2)CCN1CC(F)(F)F,393.13913,[M+FA]-,20.0,val,CC1CN(C(=O)NCc2ccc(C(N)=O)o2)CCN1CC(F)(F)F +454950,CC1CN(C(=O)NCc2ccc(C(N)=O)o2)CCN1CC(F)(F)F,393.13913,[M+FA]-,20.0,val,CC1CN(C(=O)NCc2ccc(C(N)=O)o2)CCN1CC(F)(F)F +454951,CC1CN(C(=O)NCc2ccc(C(N)=O)o2)CCN1CC(F)(F)F,393.13913,[M+FA]-,60.0,val,CC1CN(C(=O)NCc2ccc(C(N)=O)o2)CCN1CC(F)(F)F +454952,CC1CN(C(=O)NCc2ccc(C(N)=O)o2)CCN1CC(F)(F)F,393.13913,[M+FA]-,15.0,val,CC1CN(C(=O)NCc2ccc(C(N)=O)o2)CCN1CC(F)(F)F +454953,CC1CN(C(=O)NCc2ccc(C(N)=O)o2)CCN1CC(F)(F)F,393.13913,[M+FA]-,20.0,val,CC1CN(C(=O)NCc2ccc(C(N)=O)o2)CCN1CC(F)(F)F +454954,CC1CN(C(=O)NCc2ccc(C(N)=O)o2)CCN1CC(F)(F)F,349.1482,[M+H]+,20.0,val,CC1CN(C(=O)NCc2ccc(C(N)=O)o2)CCN1CC(F)(F)F +454955,CC1CN(C(=O)NCc2ccc(C(N)=O)o2)CCN1CC(F)(F)F,349.1482,[M+H]+,20.0,val,CC1CN(C(=O)NCc2ccc(C(N)=O)o2)CCN1CC(F)(F)F +454956,CC1CN(C(=O)NCc2ccc(C(N)=O)o2)CCN1CC(F)(F)F,349.1482,[M+H]+,60.0,val,CC1CN(C(=O)NCc2ccc(C(N)=O)o2)CCN1CC(F)(F)F +454957,CC1CN(C(=O)NCc2ccc(C(N)=O)o2)CCN1CC(F)(F)F,349.1482,[M+H]+,15.0,val,CC1CN(C(=O)NCc2ccc(C(N)=O)o2)CCN1CC(F)(F)F +454958,CC1CN(C(=O)NCc2ccc(C(N)=O)o2)CCN1CC(F)(F)F,349.1482,[M+H]+,20.0,val,CC1CN(C(=O)NCc2ccc(C(N)=O)o2)CCN1CC(F)(F)F +454959,COc1ccc(S(=O)(=O)N2CC(N3CCCC3)C2)cc1F,315.11732,[M+H]+,20.0,val,COc1ccc(S(=O)(=O)N2CC(N3CCCC3)C2)cc1F +454960,COc1ccc(S(=O)(=O)N2CC(N3CCCC3)C2)cc1F,315.11732,[M+H]+,20.0,val,COc1ccc(S(=O)(=O)N2CC(N3CCCC3)C2)cc1F +454961,COc1ccc(S(=O)(=O)N2CC(N3CCCC3)C2)cc1F,315.11732,[M+H]+,60.0,val,COc1ccc(S(=O)(=O)N2CC(N3CCCC3)C2)cc1F +454962,COc1ccc(S(=O)(=O)N2CC(N3CCCC3)C2)cc1F,315.11732,[M+H]+,30.0,val,COc1ccc(S(=O)(=O)N2CC(N3CCCC3)C2)cc1F +454963,COc1ccc(S(=O)(=O)N2CC(N3CCCC3)C2)cc1F,315.11732,[M+H]+,20.0,val,COc1ccc(S(=O)(=O)N2CC(N3CCCC3)C2)cc1F +454964,COc1ccc(S(=O)(=O)N2CC(N3CCCC3)C2)cc1F,315.11732,[M+H]+,45.0,val,COc1ccc(S(=O)(=O)N2CC(N3CCCC3)C2)cc1F +454965,COc1ccc(S(=O)(=O)N2CC(N3CCCC3)C2)cc1F,315.11732,[M+H]+,60.0,val,COc1ccc(S(=O)(=O)N2CC(N3CCCC3)C2)cc1F +454966,COc1ccc(S(=O)(=O)N2CC(N3CCCC3)C2)cc1F,315.11732,[M+H]+,20.0,val,COc1ccc(S(=O)(=O)N2CC(N3CCCC3)C2)cc1F +454967,C[C@@H](CO)NS(=O)(=O)c1c(NCc2nn(C)cc2)ccc(F)c1,341.10891,[M-H]-,20.0,val,C[C@@H](CO)NS(=O)(=O)c1cc(F)ccc1NCc1ccn(C)n1 +454968,C[C@@H](CO)NS(=O)(=O)c1c(NCc2nn(C)cc2)ccc(F)c1,341.10891,[M-H]-,20.0,val,C[C@@H](CO)NS(=O)(=O)c1cc(F)ccc1NCc1ccn(C)n1 +454969,C[C@@H](CO)NS(=O)(=O)c1c(NCc2nn(C)cc2)ccc(F)c1,341.10891,[M-H]-,60.0,val,C[C@@H](CO)NS(=O)(=O)c1cc(F)ccc1NCc1ccn(C)n1 +454970,C[C@@H](CO)NS(=O)(=O)c1c(NCc2nn(C)cc2)ccc(F)c1,341.10891,[M-H]-,20.0,val,C[C@@H](CO)NS(=O)(=O)c1cc(F)ccc1NCc1ccn(C)n1 +454971,C[C@@H](CO)NS(=O)(=O)c1c(NCc2nn(C)cc2)ccc(F)c1,341.10891,[M-H]-,45.0,val,C[C@@H](CO)NS(=O)(=O)c1cc(F)ccc1NCc1ccn(C)n1 +454972,C[C@@H](CO)NS(=O)(=O)c1c(NCc2nn(C)cc2)ccc(F)c1,341.10891,[M-H]-,60.0,val,C[C@@H](CO)NS(=O)(=O)c1cc(F)ccc1NCc1ccn(C)n1 +454973,C[C@@H](CO)NS(=O)(=O)c1c(NCc2nn(C)cc2)ccc(F)c1,341.10891,[M-H]-,20.0,val,C[C@@H](CO)NS(=O)(=O)c1cc(F)ccc1NCc1ccn(C)n1 +454974,C[C@@H](CO)NS(=O)(=O)c1c(NCc2nn(C)cc2)ccc(F)c1,341.10891,[M-H]-,45.0,val,C[C@@H](CO)NS(=O)(=O)c1cc(F)ccc1NCc1ccn(C)n1 +454975,C[C@@H](CO)NS(=O)(=O)c1c(NCc2nn(C)cc2)ccc(F)c1,377.08559,[M+Cl]-,20.0,val,C[C@@H](CO)NS(=O)(=O)c1cc(F)ccc1NCc1ccn(C)n1 +454976,C[C@@H](CO)NS(=O)(=O)c1c(NCc2nn(C)cc2)ccc(F)c1,377.08559,[M+Cl]-,20.0,val,C[C@@H](CO)NS(=O)(=O)c1cc(F)ccc1NCc1ccn(C)n1 +454977,C[C@@H](CO)NS(=O)(=O)c1c(NCc2nn(C)cc2)ccc(F)c1,377.08559,[M+Cl]-,60.0,val,C[C@@H](CO)NS(=O)(=O)c1cc(F)ccc1NCc1ccn(C)n1 +454978,C[C@@H](CO)NS(=O)(=O)c1c(NCc2nn(C)cc2)ccc(F)c1,377.08559,[M+Cl]-,15.0,val,C[C@@H](CO)NS(=O)(=O)c1cc(F)ccc1NCc1ccn(C)n1 +454979,C[C@@H](CO)NS(=O)(=O)c1c(NCc2nn(C)cc2)ccc(F)c1,377.08559,[M+Cl]-,20.0,val,C[C@@H](CO)NS(=O)(=O)c1cc(F)ccc1NCc1ccn(C)n1 +454980,C[C@@H](CO)NS(=O)(=O)c1c(NCc2nn(C)cc2)ccc(F)c1,343.12347,[M+H]+,20.0,val,C[C@@H](CO)NS(=O)(=O)c1cc(F)ccc1NCc1ccn(C)n1 +454981,C[C@@H](CO)NS(=O)(=O)c1c(NCc2nn(C)cc2)ccc(F)c1,343.12347,[M+H]+,20.0,val,C[C@@H](CO)NS(=O)(=O)c1cc(F)ccc1NCc1ccn(C)n1 +454982,C[C@@H](CO)NS(=O)(=O)c1c(NCc2nn(C)cc2)ccc(F)c1,343.12347,[M+H]+,30.0,val,C[C@@H](CO)NS(=O)(=O)c1cc(F)ccc1NCc1ccn(C)n1 +454983,C[C@@H](CO)NS(=O)(=O)c1c(NCc2nn(C)cc2)ccc(F)c1,343.12347,[M+H]+,60.0,val,C[C@@H](CO)NS(=O)(=O)c1cc(F)ccc1NCc1ccn(C)n1 +454984,C[C@@H](CO)NS(=O)(=O)c1c(NCc2nn(C)cc2)ccc(F)c1,343.12347,[M+H]+,15.0,val,C[C@@H](CO)NS(=O)(=O)c1cc(F)ccc1NCc1ccn(C)n1 +454985,C[C@@H](CO)NS(=O)(=O)c1c(NCc2nn(C)cc2)ccc(F)c1,343.12347,[M+H]+,20.0,val,C[C@@H](CO)NS(=O)(=O)c1cc(F)ccc1NCc1ccn(C)n1 +454986,C[C@@H](CO)NS(=O)(=O)c1c(NCc2nn(C)cc2)ccc(F)c1,343.12347,[M+H]+,60.0,val,C[C@@H](CO)NS(=O)(=O)c1cc(F)ccc1NCc1ccn(C)n1 +454987,C[C@@H](CO)NS(=O)(=O)c1c(NCc2nn(C)cc2)ccc(F)c1,343.12347,[M+H]+,20.0,val,C[C@@H](CO)NS(=O)(=O)c1cc(F)ccc1NCc1ccn(C)n1 +454988,CCN(CC)CCc1nc(-c2ccccc2)no1,246.16009,[M+H]+,20.0,val,CCN(CC)CCc1nc(-c2ccccc2)no1 +454989,CCN(CC)CCc1nc(-c2ccccc2)no1,246.16009,[M+H]+,60.0,val,CCN(CC)CCc1nc(-c2ccccc2)no1 +454990,CCN(CC)CCc1nc(-c2ccccc2)no1,246.16009,[M+H]+,15.0,val,CCN(CC)CCc1nc(-c2ccccc2)no1 +454991,CCN(CC)CCc1nc(-c2ccccc2)no1,246.16009,[M+H]+,20.0,val,CCN(CC)CCc1nc(-c2ccccc2)no1 +454992,CCN(CC)CCc1nc(-c2ccccc2)no1,246.16009,[M+H]+,20.0,val,CCN(CC)CCc1nc(-c2ccccc2)no1 +454993,CCN(CC)CCc1nc(-c2ccccc2)no1,246.16009,[M+H]+,20.0,val,CCN(CC)CCc1nc(-c2ccccc2)no1 +454994,CCN(CC)CCc1nc(-c2ccccc2)no1,246.16009,[M+H]+,60.0,val,CCN(CC)CCc1nc(-c2ccccc2)no1 +454995,CCN(CC)CCc1nc(-c2ccccc2)no1,246.16009,[M+H]+,15.0,val,CCN(CC)CCc1nc(-c2ccccc2)no1 +454996,CCN(CC)CCc1nc(-c2ccccc2)no1,246.16009,[M+H]+,20.0,val,CCN(CC)CCc1nc(-c2ccccc2)no1 +454997,CCN(CC)CCc1nc(-c2ccccc2)no1,246.16009,[M+H]+,60.0,val,CCN(CC)CCc1nc(-c2ccccc2)no1 +454998,CCN(CC)CCc1nc(-c2ccccc2)no1,246.16009,[M+H]+,15.0,val,CCN(CC)CCc1nc(-c2ccccc2)no1 +454999,CCN(CC)CCc1nc(-c2ccccc2)no1,246.16009,[M+H]+,20.0,val,CCN(CC)CCc1nc(-c2ccccc2)no1 +455000,Cc1cc(C(=O)N(CCC(=O)O)CC2CCCO2)ncn1,292.13028,[M-H]-,20.0,val,Cc1cc(C(=O)N(CCC(=O)O)CC2CCCO2)ncn1 +455001,Cc1cc(C(=O)N(CCC(=O)O)CC2CCCO2)ncn1,292.13028,[M-H]-,20.0,val,Cc1cc(C(=O)N(CCC(=O)O)CC2CCCO2)ncn1 +455002,Cc1cc(C(=O)N(CCC(=O)O)CC2CCCO2)ncn1,292.13028,[M-H]-,60.0,val,Cc1cc(C(=O)N(CCC(=O)O)CC2CCCO2)ncn1 +455003,Cc1cc(C(=O)N(CCC(=O)O)CC2CCCO2)ncn1,292.13028,[M-H]-,30.0,val,Cc1cc(C(=O)N(CCC(=O)O)CC2CCCO2)ncn1 +455004,Cc1cc(C(=O)N(CCC(=O)O)CC2CCCO2)ncn1,292.13028,[M-H]-,20.0,val,Cc1cc(C(=O)N(CCC(=O)O)CC2CCCO2)ncn1 +455005,Cc1cc(C(=O)N(CCC(=O)O)CC2CCCO2)ncn1,294.14483,[M+H]+,20.0,val,Cc1cc(C(=O)N(CCC(=O)O)CC2CCCO2)ncn1 +455006,Cc1cc(C(=O)N(CCC(=O)O)CC2CCCO2)ncn1,294.14483,[M+H]+,20.0,val,Cc1cc(C(=O)N(CCC(=O)O)CC2CCCO2)ncn1 +455007,Cc1cc(C(=O)N(CCC(=O)O)CC2CCCO2)ncn1,294.14483,[M+H]+,30.0,val,Cc1cc(C(=O)N(CCC(=O)O)CC2CCCO2)ncn1 +455008,Cc1cc(C(=O)N(CCC(=O)O)CC2CCCO2)ncn1,294.14483,[M+H]+,60.0,val,Cc1cc(C(=O)N(CCC(=O)O)CC2CCCO2)ncn1 +455009,Cc1cc(C(=O)N(CCC(=O)O)CC2CCCO2)ncn1,294.14483,[M+H]+,20.0,val,Cc1cc(C(=O)N(CCC(=O)O)CC2CCCO2)ncn1 +455010,NC(=O)NCCCC(NC(=O)Cc1ccccc1)C(=O)O,292.13028,[M-H]-,20.0,val,NC(=O)NCCCC(NC(=O)Cc1ccccc1)C(=O)O +455011,NC(=O)NCCCC(NC(=O)Cc1ccccc1)C(=O)O,292.13028,[M-H]-,20.0,val,NC(=O)NCCCC(NC(=O)Cc1ccccc1)C(=O)O +455012,NC(=O)NCCCC(NC(=O)Cc1ccccc1)C(=O)O,292.13028,[M-H]-,60.0,val,NC(=O)NCCCC(NC(=O)Cc1ccccc1)C(=O)O +455013,NC(=O)NCCCC(NC(=O)Cc1ccccc1)C(=O)O,292.13028,[M-H]-,30.0,val,NC(=O)NCCCC(NC(=O)Cc1ccccc1)C(=O)O +455014,NC(=O)NCCCC(NC(=O)Cc1ccccc1)C(=O)O,292.13028,[M-H]-,20.0,val,NC(=O)NCCCC(NC(=O)Cc1ccccc1)C(=O)O +455015,NC(=O)NCCCC(NC(=O)Cc1ccccc1)C(=O)O,292.13028,[M-H]-,60.0,val,NC(=O)NCCCC(NC(=O)Cc1ccccc1)C(=O)O +455016,NC(=O)NCCCC(NC(=O)Cc1ccccc1)C(=O)O,292.13028,[M-H]-,30.0,val,NC(=O)NCCCC(NC(=O)Cc1ccccc1)C(=O)O +455017,NC(=O)NCCCC(NC(=O)Cc1ccccc1)C(=O)O,292.13028,[M-H]-,20.0,val,NC(=O)NCCCC(NC(=O)Cc1ccccc1)C(=O)O +455018,NC(=O)NCCCC(NC(=O)Cc1ccccc1)C(=O)O,294.14483,[M+H]+,20.0,val,NC(=O)NCCCC(NC(=O)Cc1ccccc1)C(=O)O +455019,NC(=O)NCCCC(NC(=O)Cc1ccccc1)C(=O)O,294.14483,[M+H]+,20.0,val,NC(=O)NCCCC(NC(=O)Cc1ccccc1)C(=O)O +455020,NC(=O)NCCCC(NC(=O)Cc1ccccc1)C(=O)O,294.14483,[M+H]+,60.0,val,NC(=O)NCCCC(NC(=O)Cc1ccccc1)C(=O)O +455021,NC(=O)NCCCC(NC(=O)Cc1ccccc1)C(=O)O,294.14483,[M+H]+,15.0,val,NC(=O)NCCCC(NC(=O)Cc1ccccc1)C(=O)O +455022,NC(=O)NCCCC(NC(=O)Cc1ccccc1)C(=O)O,294.14483,[M+H]+,20.0,val,NC(=O)NCCCC(NC(=O)Cc1ccccc1)C(=O)O +455023,CC(C)c1nc(C2CN(C(=O)C3(C(=O)O)CC3)CCO2)no1,308.1252,[M-H]-,20.0,val,CC(C)c1nc(C2CN(C(=O)C3(C(=O)O)CC3)CCO2)no1 +455024,CC(C)c1nc(C2CN(C(=O)C3(C(=O)O)CC3)CCO2)no1,308.1252,[M-H]-,20.0,val,CC(C)c1nc(C2CN(C(=O)C3(C(=O)O)CC3)CCO2)no1 +455025,CC(C)c1nc(C2CN(C(=O)C3(C(=O)O)CC3)CCO2)no1,308.1252,[M-H]-,60.0,val,CC(C)c1nc(C2CN(C(=O)C3(C(=O)O)CC3)CCO2)no1 +455026,CC(C)c1nc(C2CN(C(=O)C3(C(=O)O)CC3)CCO2)no1,308.1252,[M-H]-,15.0,val,CC(C)c1nc(C2CN(C(=O)C3(C(=O)O)CC3)CCO2)no1 +455027,CC(C)c1nc(C2CN(C(=O)C3(C(=O)O)CC3)CCO2)no1,308.1252,[M-H]-,20.0,val,CC(C)c1nc(C2CN(C(=O)C3(C(=O)O)CC3)CCO2)no1 +455028,O=C(CCN1C[C@H](O)C[C@H]1CO)Nc1ccccc1[N+](=O)[O-],308.1252,[M-H]-,20.0,val,O=C(CCN1C[C@H](O)C[C@H]1CO)Nc1ccccc1[N+](=O)[O-] +455029,O=C(CCN1C[C@H](O)C[C@H]1CO)Nc1ccccc1[N+](=O)[O-],308.1252,[M-H]-,20.0,val,O=C(CCN1C[C@H](O)C[C@H]1CO)Nc1ccccc1[N+](=O)[O-] +455030,O=C(CCN1C[C@H](O)C[C@H]1CO)Nc1ccccc1[N+](=O)[O-],308.1252,[M-H]-,60.0,val,O=C(CCN1C[C@H](O)C[C@H]1CO)Nc1ccccc1[N+](=O)[O-] +455031,O=C(CCN1C[C@H](O)C[C@H]1CO)Nc1ccccc1[N+](=O)[O-],308.1252,[M-H]-,30.0,val,O=C(CCN1C[C@H](O)C[C@H]1CO)Nc1ccccc1[N+](=O)[O-] +455032,O=C(CCN1C[C@H](O)C[C@H]1CO)Nc1ccccc1[N+](=O)[O-],308.1252,[M-H]-,20.0,val,O=C(CCN1C[C@H](O)C[C@H]1CO)Nc1ccccc1[N+](=O)[O-] +455033,O=C(CCN1C[C@H](O)C[C@H]1CO)Nc1ccccc1[N+](=O)[O-],344.10187,[M+Cl]-,20.0,val,O=C(CCN1C[C@H](O)C[C@H]1CO)Nc1ccccc1[N+](=O)[O-] +455034,O=C(CCN1C[C@H](O)C[C@H]1CO)Nc1ccccc1[N+](=O)[O-],344.10187,[M+Cl]-,20.0,val,O=C(CCN1C[C@H](O)C[C@H]1CO)Nc1ccccc1[N+](=O)[O-] +455035,O=C(CCN1C[C@H](O)C[C@H]1CO)Nc1ccccc1[N+](=O)[O-],344.10187,[M+Cl]-,60.0,val,O=C(CCN1C[C@H](O)C[C@H]1CO)Nc1ccccc1[N+](=O)[O-] +455036,O=C(CCN1C[C@H](O)C[C@H]1CO)Nc1ccccc1[N+](=O)[O-],344.10187,[M+Cl]-,15.0,val,O=C(CCN1C[C@H](O)C[C@H]1CO)Nc1ccccc1[N+](=O)[O-] +455037,O=C(CCN1C[C@H](O)C[C@H]1CO)Nc1ccccc1[N+](=O)[O-],344.10187,[M+Cl]-,20.0,val,O=C(CCN1C[C@H](O)C[C@H]1CO)Nc1ccccc1[N+](=O)[O-] +455038,O=C(CCN1C[C@H](O)C[C@H]1CO)Nc1ccccc1[N+](=O)[O-],310.13975,[M+H]+,20.0,val,O=C(CCN1C[C@H](O)C[C@H]1CO)Nc1ccccc1[N+](=O)[O-] +455039,O=C(CCN1C[C@H](O)C[C@H]1CO)Nc1ccccc1[N+](=O)[O-],310.13975,[M+H]+,20.0,val,O=C(CCN1C[C@H](O)C[C@H]1CO)Nc1ccccc1[N+](=O)[O-] +455040,O=C(CCN1C[C@H](O)C[C@H]1CO)Nc1ccccc1[N+](=O)[O-],310.13975,[M+H]+,30.0,val,O=C(CCN1C[C@H](O)C[C@H]1CO)Nc1ccccc1[N+](=O)[O-] +455041,O=C(CCN1C[C@H](O)C[C@H]1CO)Nc1ccccc1[N+](=O)[O-],310.13975,[M+H]+,60.0,val,O=C(CCN1C[C@H](O)C[C@H]1CO)Nc1ccccc1[N+](=O)[O-] +455042,O=C(CCN1C[C@H](O)C[C@H]1CO)Nc1ccccc1[N+](=O)[O-],310.13975,[M+H]+,15.0,val,O=C(CCN1C[C@H](O)C[C@H]1CO)Nc1ccccc1[N+](=O)[O-] +455043,O=C(CCN1C[C@H](O)C[C@H]1CO)Nc1ccccc1[N+](=O)[O-],310.13975,[M+H]+,20.0,val,O=C(CCN1C[C@H](O)C[C@H]1CO)Nc1ccccc1[N+](=O)[O-] +455044,O=C(CCN1C[C@H](O)C[C@H]1CO)Nc1ccccc1[N+](=O)[O-],310.13975,[M+H]+,60.0,val,O=C(CCN1C[C@H](O)C[C@H]1CO)Nc1ccccc1[N+](=O)[O-] +455045,O=C(CCN1C[C@H](O)C[C@H]1CO)Nc1ccccc1[N+](=O)[O-],310.13975,[M+H]+,20.0,val,O=C(CCN1C[C@H](O)C[C@H]1CO)Nc1ccccc1[N+](=O)[O-] +455046,CC(C)c1nc(C2CN(C(=O)C3(C(=O)O)CC3)CCO2)no1,310.13975,[M+H]+,20.0,val,CC(C)c1nc(C2CN(C(=O)C3(C(=O)O)CC3)CCO2)no1 +455047,CC(C)c1nc(C2CN(C(=O)C3(C(=O)O)CC3)CCO2)no1,310.13975,[M+H]+,20.0,val,CC(C)c1nc(C2CN(C(=O)C3(C(=O)O)CC3)CCO2)no1 +455048,CC(C)c1nc(C2CN(C(=O)C3(C(=O)O)CC3)CCO2)no1,310.13975,[M+H]+,60.0,val,CC(C)c1nc(C2CN(C(=O)C3(C(=O)O)CC3)CCO2)no1 +455049,CC(C)c1nc(C2CN(C(=O)C3(C(=O)O)CC3)CCO2)no1,310.13975,[M+H]+,30.0,val,CC(C)c1nc(C2CN(C(=O)C3(C(=O)O)CC3)CCO2)no1 +455050,CC(C)c1nc(C2CN(C(=O)C3(C(=O)O)CC3)CCO2)no1,310.13975,[M+H]+,20.0,val,CC(C)c1nc(C2CN(C(=O)C3(C(=O)O)CC3)CCO2)no1 +455051,NC(=O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1,312.10888,[M-H]-,20.0,val,NC(=O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1 +455052,NC(=O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1,312.10888,[M-H]-,20.0,val,NC(=O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1 +455053,NC(=O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1,312.10888,[M-H]-,60.0,val,NC(=O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1 +455054,NC(=O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1,312.10888,[M-H]-,30.0,val,NC(=O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1 +455055,NC(=O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1,312.10888,[M-H]-,20.0,val,NC(=O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1 +455056,NC(=O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1,358.11435,[M+FA]-,20.0,val,NC(=O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1 +455057,NC(=O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1,358.11435,[M+FA]-,20.0,val,NC(=O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1 +455058,NC(=O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1,358.11435,[M+FA]-,60.0,val,NC(=O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1 +455059,NC(=O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1,358.11435,[M+FA]-,15.0,val,NC(=O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1 +455060,NC(=O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1,358.11435,[M+FA]-,20.0,val,NC(=O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1 +455061,NC(=O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1,358.11435,[M+FA]-,60.0,val,NC(=O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1 +455062,NC(=O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1,358.11435,[M+FA]-,15.0,val,NC(=O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1 +455063,NC(=O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1,358.11435,[M+FA]-,20.0,val,NC(=O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1 +455064,NC(=O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1,314.12343,[M+H]+,20.0,val,NC(=O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1 +455065,NC(=O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1,314.12343,[M+H]+,20.0,val,NC(=O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1 +455066,NC(=O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1,314.12343,[M+H]+,60.0,val,NC(=O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1 +455067,NC(=O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1,314.12343,[M+H]+,30.0,val,NC(=O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1 +455068,NC(=O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1,314.12343,[M+H]+,20.0,val,NC(=O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1 +455069,CN(Cc1c(N)c(Br)cc(Br)c1)C1CCCCC1,375.0066,[M+H]+,20.0,val,CN(Cc1cc(Br)cc(Br)c1N)C1CCCCC1 +455070,CN(Cc1c(N)c(Br)cc(Br)c1)C1CCCCC1,375.0066,[M+H]+,20.0,val,CN(Cc1cc(Br)cc(Br)c1N)C1CCCCC1 +455071,CN(Cc1c(N)c(Br)cc(Br)c1)C1CCCCC1,375.0066,[M+H]+,60.0,val,CN(Cc1cc(Br)cc(Br)c1N)C1CCCCC1 +455072,CN(Cc1c(N)c(Br)cc(Br)c1)C1CCCCC1,375.0066,[M+H]+,30.0,val,CN(Cc1cc(Br)cc(Br)c1N)C1CCCCC1 +455073,CN(Cc1c(N)c(Br)cc(Br)c1)C1CCCCC1,375.0066,[M+H]+,20.0,val,CN(Cc1cc(Br)cc(Br)c1N)C1CCCCC1 +455074,CN(Cc1c(N)c(Br)cc(Br)c1)C1CCCCC1,375.0066,[M+H]+,20.0,val,CN(Cc1cc(Br)cc(Br)c1N)C1CCCCC1 +455075,CN(Cc1c(N)c(Br)cc(Br)c1)C1CCCCC1,375.0066,[M+H]+,20.0,val,CN(Cc1cc(Br)cc(Br)c1N)C1CCCCC1 +455076,CN(Cc1c(N)c(Br)cc(Br)c1)C1CCCCC1,375.0066,[M+H]+,60.0,val,CN(Cc1cc(Br)cc(Br)c1N)C1CCCCC1 +455077,CN(Cc1c(N)c(Br)cc(Br)c1)C1CCCCC1,375.0066,[M+H]+,30.0,val,CN(Cc1cc(Br)cc(Br)c1N)C1CCCCC1 +455078,CN(Cc1c(N)c(Br)cc(Br)c1)C1CCCCC1,375.0066,[M+H]+,20.0,val,CN(Cc1cc(Br)cc(Br)c1N)C1CCCCC1 +455079,CN(Cc1c(N)c(Br)cc(Br)c1)C1CCCCC1,375.0066,[M+H]+,60.0,val,CN(Cc1cc(Br)cc(Br)c1N)C1CCCCC1 +455080,CN(Cc1c(N)c(Br)cc(Br)c1)C1CCCCC1,375.0066,[M+H]+,30.0,val,CN(Cc1cc(Br)cc(Br)c1N)C1CCCCC1 +455081,CN(Cc1c(N)c(Br)cc(Br)c1)C1CCCCC1,375.0066,[M+H]+,20.0,val,CN(Cc1cc(Br)cc(Br)c1N)C1CCCCC1 +455082,Clc1cccc(Cl)c1CNCCCN1CCOCC1,303.10254,[M+H]+,20.0,val,Clc1cccc(Cl)c1CNCCCN1CCOCC1 +455083,Clc1cccc(Cl)c1CNCCCN1CCOCC1,303.10254,[M+H]+,20.0,val,Clc1cccc(Cl)c1CNCCCN1CCOCC1 +455084,Clc1cccc(Cl)c1CNCCCN1CCOCC1,303.10254,[M+H]+,30.0,val,Clc1cccc(Cl)c1CNCCCN1CCOCC1 +455085,Clc1cccc(Cl)c1CNCCCN1CCOCC1,303.10254,[M+H]+,60.0,val,Clc1cccc(Cl)c1CNCCCN1CCOCC1 +455086,Clc1cccc(Cl)c1CNCCCN1CCOCC1,303.10254,[M+H]+,15.0,val,Clc1cccc(Cl)c1CNCCCN1CCOCC1 +455087,Clc1cccc(Cl)c1CNCCCN1CCOCC1,303.10254,[M+H]+,20.0,val,Clc1cccc(Cl)c1CNCCCN1CCOCC1 +455088,Clc1cccc(Cl)c1CNCCCN1CCOCC1,303.10254,[M+H]+,60.0,val,Clc1cccc(Cl)c1CNCCCN1CCOCC1 +455089,Clc1cccc(Cl)c1CNCCCN1CCOCC1,303.10254,[M+H]+,20.0,val,Clc1cccc(Cl)c1CNCCCN1CCOCC1 +455090,COc1c(Cl)cc(Cl)cc1CNCC1CCNCC1,303.10254,[M+H]+,20.0,val,COc1c(Cl)cc(Cl)cc1CNCC1CCNCC1 +455091,COc1c(Cl)cc(Cl)cc1CNCC1CCNCC1,303.10254,[M+H]+,20.0,val,COc1c(Cl)cc(Cl)cc1CNCC1CCNCC1 +455092,COc1c(Cl)cc(Cl)cc1CNCC1CCNCC1,303.10254,[M+H]+,60.0,val,COc1c(Cl)cc(Cl)cc1CNCC1CCNCC1 +455093,COc1c(Cl)cc(Cl)cc1CNCC1CCNCC1,303.10254,[M+H]+,30.0,val,COc1c(Cl)cc(Cl)cc1CNCC1CCNCC1 +455094,COc1c(Cl)cc(Cl)cc1CNCC1CCNCC1,303.10254,[M+H]+,20.0,val,COc1c(Cl)cc(Cl)cc1CNCC1CCNCC1 +455095,CCCCn1nnnc1NCc1cc(Cl)c(OC)c(OC)c1,324.12328,[M-H]-,20.0,val,CCCCn1nnnc1NCc1cc(Cl)c(OC)c(OC)c1 +455096,CCCCn1nnnc1NCc1cc(Cl)c(OC)c(OC)c1,324.12328,[M-H]-,15.0,val,CCCCn1nnnc1NCc1cc(Cl)c(OC)c(OC)c1 +455097,CCCCn1nnnc1NCc1cc(Cl)c(OC)c(OC)c1,324.12328,[M-H]-,20.0,val,CCCCn1nnnc1NCc1cc(Cl)c(OC)c(OC)c1 +455098,CCCCn1nnnc1NCc1cc(Cl)c(OC)c(OC)c1,324.12328,[M-H]-,20.0,val,CCCCn1nnnc1NCc1cc(Cl)c(OC)c(OC)c1 +455099,CCCCn1nnnc1NCc1cc(Cl)c(OC)c(OC)c1,324.12328,[M-H]-,60.0,val,CCCCn1nnnc1NCc1cc(Cl)c(OC)c(OC)c1 +455100,CCCCn1nnnc1NCc1cc(Cl)c(OC)c(OC)c1,360.09995,[M+Cl]-,20.0,val,CCCCn1nnnc1NCc1cc(Cl)c(OC)c(OC)c1 +455101,CCCCn1nnnc1NCc1cc(Cl)c(OC)c(OC)c1,360.09995,[M+Cl]-,20.0,val,CCCCn1nnnc1NCc1cc(Cl)c(OC)c(OC)c1 +455102,CCCCn1nnnc1NCc1cc(Cl)c(OC)c(OC)c1,360.09995,[M+Cl]-,15.0,val,CCCCn1nnnc1NCc1cc(Cl)c(OC)c(OC)c1 +455103,CCCCn1nnnc1NCc1cc(Cl)c(OC)c(OC)c1,360.09995,[M+Cl]-,20.0,val,CCCCn1nnnc1NCc1cc(Cl)c(OC)c(OC)c1 +455104,CCCCn1nnnc1NCc1cc(Cl)c(OC)c(OC)c1,360.09995,[M+Cl]-,15.0,val,CCCCn1nnnc1NCc1cc(Cl)c(OC)c(OC)c1 +455105,CCCCn1nnnc1NCc1cc(Cl)c(OC)c(OC)c1,360.09995,[M+Cl]-,20.0,val,CCCCn1nnnc1NCc1cc(Cl)c(OC)c(OC)c1 +455106,CCCCn1nnnc1NCc1cc(Cl)c(OC)c(OC)c1,370.12876,[M+FA]-,20.0,val,CCCCn1nnnc1NCc1cc(Cl)c(OC)c(OC)c1 +455107,CCCCn1nnnc1NCc1cc(Cl)c(OC)c(OC)c1,370.12876,[M+FA]-,20.0,val,CCCCn1nnnc1NCc1cc(Cl)c(OC)c(OC)c1 +455108,CCCCn1nnnc1NCc1cc(Cl)c(OC)c(OC)c1,370.12876,[M+FA]-,60.0,val,CCCCn1nnnc1NCc1cc(Cl)c(OC)c(OC)c1 +455109,CCCCn1nnnc1NCc1cc(Cl)c(OC)c(OC)c1,370.12876,[M+FA]-,15.0,val,CCCCn1nnnc1NCc1cc(Cl)c(OC)c(OC)c1 +455110,CCCCn1nnnc1NCc1cc(Cl)c(OC)c(OC)c1,370.12876,[M+FA]-,20.0,val,CCCCn1nnnc1NCc1cc(Cl)c(OC)c(OC)c1 +455111,CCCCn1nnnc1NCc1cc(Cl)c(OC)c(OC)c1,370.12876,[M+FA]-,15.0,val,CCCCn1nnnc1NCc1cc(Cl)c(OC)c(OC)c1 +455112,CCCCn1nnnc1NCc1cc(Cl)c(OC)c(OC)c1,370.12876,[M+FA]-,20.0,val,CCCCn1nnnc1NCc1cc(Cl)c(OC)c(OC)c1 +455113,CCCCn1nnnc1NCc1cc(Cl)c(OC)c(OC)c1,370.12876,[M+FA]-,60.0,val,CCCCn1nnnc1NCc1cc(Cl)c(OC)c(OC)c1 +455114,CCCCn1nnnc1NCc1cc(Cl)c(OC)c(OC)c1,326.13783,[M+H]+,20.0,val,CCCCn1nnnc1NCc1cc(Cl)c(OC)c(OC)c1 +455115,CCCCn1nnnc1NCc1cc(Cl)c(OC)c(OC)c1,326.13783,[M+H]+,20.0,val,CCCCn1nnnc1NCc1cc(Cl)c(OC)c(OC)c1 +455116,CCCCn1nnnc1NCc1cc(Cl)c(OC)c(OC)c1,326.13783,[M+H]+,60.0,val,CCCCn1nnnc1NCc1cc(Cl)c(OC)c(OC)c1 +455117,CCCCn1nnnc1NCc1cc(Cl)c(OC)c(OC)c1,326.13783,[M+H]+,30.0,val,CCCCn1nnnc1NCc1cc(Cl)c(OC)c(OC)c1 +455118,CCCCn1nnnc1NCc1cc(Cl)c(OC)c(OC)c1,326.13783,[M+H]+,20.0,val,CCCCn1nnnc1NCc1cc(Cl)c(OC)c(OC)c1 +455119,CCCCn1nnnc1NCc1cc(Cl)c(OC)c(OC)c1,326.13783,[M+H]+,60.0,val,CCCCn1nnnc1NCc1cc(Cl)c(OC)c(OC)c1 +455120,CCCCn1nnnc1NCc1cc(Cl)c(OC)c(OC)c1,326.13783,[M+H]+,30.0,val,CCCCn1nnnc1NCc1cc(Cl)c(OC)c(OC)c1 +455121,CCCCn1nnnc1NCc1cc(Cl)c(OC)c(OC)c1,326.13783,[M+H]+,20.0,val,CCCCn1nnnc1NCc1cc(Cl)c(OC)c(OC)c1 +455122,Cn1ncc(NC(=O)N2CCOC(C3CCCO3)C2)c1C(F)F,329.14307,[M-H]-,20.0,val,Cn1ncc(NC(=O)N2CCOC(C3CCCO3)C2)c1C(F)F +455123,Cn1ncc(NC(=O)N2CCOC(C3CCCO3)C2)c1C(F)F,329.14307,[M-H]-,20.0,val,Cn1ncc(NC(=O)N2CCOC(C3CCCO3)C2)c1C(F)F +455124,Cn1ncc(NC(=O)N2CCOC(C3CCCO3)C2)c1C(F)F,329.14307,[M-H]-,60.0,val,Cn1ncc(NC(=O)N2CCOC(C3CCCO3)C2)c1C(F)F +455125,Cn1ncc(NC(=O)N2CCOC(C3CCCO3)C2)c1C(F)F,329.14307,[M-H]-,30.0,val,Cn1ncc(NC(=O)N2CCOC(C3CCCO3)C2)c1C(F)F +455126,Cn1ncc(NC(=O)N2CCOC(C3CCCO3)C2)c1C(F)F,329.14307,[M-H]-,20.0,val,Cn1ncc(NC(=O)N2CCOC(C3CCCO3)C2)c1C(F)F +455127,Cn1ncc(NC(=O)N2CCOC(C3CCCO3)C2)c1C(F)F,329.14307,[M-H]-,60.0,val,Cn1ncc(NC(=O)N2CCOC(C3CCCO3)C2)c1C(F)F +455128,Cn1ncc(NC(=O)N2CCOC(C3CCCO3)C2)c1C(F)F,329.14307,[M-H]-,30.0,val,Cn1ncc(NC(=O)N2CCOC(C3CCCO3)C2)c1C(F)F +455129,Cn1ncc(NC(=O)N2CCOC(C3CCCO3)C2)c1C(F)F,329.14307,[M-H]-,20.0,val,Cn1ncc(NC(=O)N2CCOC(C3CCCO3)C2)c1C(F)F +455130,Cn1ncc(NC(=O)N2CCOC(C3CCCO3)C2)c1C(F)F,365.11975,[M+Cl]-,20.0,val,Cn1ncc(NC(=O)N2CCOC(C3CCCO3)C2)c1C(F)F +455131,Cn1ncc(NC(=O)N2CCOC(C3CCCO3)C2)c1C(F)F,365.11975,[M+Cl]-,20.0,val,Cn1ncc(NC(=O)N2CCOC(C3CCCO3)C2)c1C(F)F +455132,Cn1ncc(NC(=O)N2CCOC(C3CCCO3)C2)c1C(F)F,365.11975,[M+Cl]-,60.0,val,Cn1ncc(NC(=O)N2CCOC(C3CCCO3)C2)c1C(F)F +455133,Cn1ncc(NC(=O)N2CCOC(C3CCCO3)C2)c1C(F)F,365.11975,[M+Cl]-,15.0,val,Cn1ncc(NC(=O)N2CCOC(C3CCCO3)C2)c1C(F)F +455134,Cn1ncc(NC(=O)N2CCOC(C3CCCO3)C2)c1C(F)F,365.11975,[M+Cl]-,20.0,val,Cn1ncc(NC(=O)N2CCOC(C3CCCO3)C2)c1C(F)F +455135,Cn1ncc(NC(=O)N2CCOC(C3CCCO3)C2)c1C(F)F,375.14855,[M+FA]-,20.0,val,Cn1ncc(NC(=O)N2CCOC(C3CCCO3)C2)c1C(F)F +455136,Cn1ncc(NC(=O)N2CCOC(C3CCCO3)C2)c1C(F)F,375.14855,[M+FA]-,20.0,val,Cn1ncc(NC(=O)N2CCOC(C3CCCO3)C2)c1C(F)F +455137,Cn1ncc(NC(=O)N2CCOC(C3CCCO3)C2)c1C(F)F,375.14855,[M+FA]-,60.0,val,Cn1ncc(NC(=O)N2CCOC(C3CCCO3)C2)c1C(F)F +455138,Cn1ncc(NC(=O)N2CCOC(C3CCCO3)C2)c1C(F)F,375.14855,[M+FA]-,15.0,val,Cn1ncc(NC(=O)N2CCOC(C3CCCO3)C2)c1C(F)F +455139,Cn1ncc(NC(=O)N2CCOC(C3CCCO3)C2)c1C(F)F,375.14855,[M+FA]-,20.0,val,Cn1ncc(NC(=O)N2CCOC(C3CCCO3)C2)c1C(F)F +455140,Cn1ncc(NC(=O)N2CCOC(C3CCCO3)C2)c1C(F)F,331.15762,[M+H]+,20.0,val,Cn1ncc(NC(=O)N2CCOC(C3CCCO3)C2)c1C(F)F +455141,Cn1ncc(NC(=O)N2CCOC(C3CCCO3)C2)c1C(F)F,331.15762,[M+H]+,20.0,val,Cn1ncc(NC(=O)N2CCOC(C3CCCO3)C2)c1C(F)F +455142,Cn1ncc(NC(=O)N2CCOC(C3CCCO3)C2)c1C(F)F,331.15762,[M+H]+,60.0,val,Cn1ncc(NC(=O)N2CCOC(C3CCCO3)C2)c1C(F)F +455143,Cn1ncc(NC(=O)N2CCOC(C3CCCO3)C2)c1C(F)F,331.15762,[M+H]+,30.0,val,Cn1ncc(NC(=O)N2CCOC(C3CCCO3)C2)c1C(F)F +455144,Cn1ncc(NC(=O)N2CCOC(C3CCCO3)C2)c1C(F)F,331.15762,[M+H]+,20.0,val,Cn1ncc(NC(=O)N2CCOC(C3CCCO3)C2)c1C(F)F +455145,Cn1ncc(NC(=O)N2CCOC(C3CCCO3)C2)c1C(F)F,331.15762,[M+H]+,60.0,val,Cn1ncc(NC(=O)N2CCOC(C3CCCO3)C2)c1C(F)F +455146,Cn1ncc(NC(=O)N2CCOC(C3CCCO3)C2)c1C(F)F,331.15762,[M+H]+,30.0,val,Cn1ncc(NC(=O)N2CCOC(C3CCCO3)C2)c1C(F)F +455147,Cn1ncc(NC(=O)N2CCOC(C3CCCO3)C2)c1C(F)F,331.15762,[M+H]+,20.0,val,Cn1ncc(NC(=O)N2CCOC(C3CCCO3)C2)c1C(F)F +455148,CCCC[C@](C)(CO)Nc1c2ncc(F)cc2nc(N)n1,294.17246,[M+H]+,20.0,val,CCCC[C@](C)(CO)Nc1nc(N)nc2cc(F)cnc12 +455149,CCCC[C@](C)(CO)Nc1c2ncc(F)cc2nc(N)n1,294.17246,[M+H]+,20.0,val,CCCC[C@](C)(CO)Nc1nc(N)nc2cc(F)cnc12 +455150,CCCC[C@](C)(CO)Nc1c2ncc(F)cc2nc(N)n1,294.17246,[M+H]+,60.0,val,CCCC[C@](C)(CO)Nc1nc(N)nc2cc(F)cnc12 +455151,CCCC[C@](C)(CO)Nc1c2ncc(F)cc2nc(N)n1,294.17246,[M+H]+,30.0,val,CCCC[C@](C)(CO)Nc1nc(N)nc2cc(F)cnc12 +455152,CCCC[C@](C)(CO)Nc1c2ncc(F)cc2nc(N)n1,294.17246,[M+H]+,20.0,val,CCCC[C@](C)(CO)Nc1nc(N)nc2cc(F)cnc12 +455153,COC1(CC(=O)Nc2cccc(CN)c2)CCC1,249.15975,[M+H]+,20.0,val,COC1(CC(=O)Nc2cccc(CN)c2)CCC1 +455154,COC1(CC(=O)Nc2cccc(CN)c2)CCC1,249.15975,[M+H]+,20.0,val,COC1(CC(=O)Nc2cccc(CN)c2)CCC1 +455155,COC1(CC(=O)Nc2cccc(CN)c2)CCC1,249.15975,[M+H]+,60.0,val,COC1(CC(=O)Nc2cccc(CN)c2)CCC1 +455156,COC1(CC(=O)Nc2cccc(CN)c2)CCC1,249.15975,[M+H]+,15.0,val,COC1(CC(=O)Nc2cccc(CN)c2)CCC1 +455157,COC1(CC(=O)Nc2cccc(CN)c2)CCC1,249.15975,[M+H]+,20.0,val,COC1(CC(=O)Nc2cccc(CN)c2)CCC1 +455158,CCC1CN(C)c2ccccc2CN1CC(=O)O,249.15975,[M+H]+,20.0,val,CCC1CN(C)c2ccccc2CN1CC(=O)O +455159,CCC1CN(C)c2ccccc2CN1CC(=O)O,249.15975,[M+H]+,20.0,val,CCC1CN(C)c2ccccc2CN1CC(=O)O +455160,CCC1CN(C)c2ccccc2CN1CC(=O)O,249.15975,[M+H]+,60.0,val,CCC1CN(C)c2ccccc2CN1CC(=O)O +455161,CCC1CN(C)c2ccccc2CN1CC(=O)O,249.15975,[M+H]+,30.0,val,CCC1CN(C)c2ccccc2CN1CC(=O)O +455162,CCC1CN(C)c2ccccc2CN1CC(=O)O,249.15975,[M+H]+,20.0,val,CCC1CN(C)c2ccccc2CN1CC(=O)O +455163,CCC1CN(C)c2ccccc2CN1CC(=O)O,249.15975,[M+H]+,60.0,val,CCC1CN(C)c2ccccc2CN1CC(=O)O +455164,CCC1CN(C)c2ccccc2CN1CC(=O)O,249.15975,[M+H]+,30.0,val,CCC1CN(C)c2ccccc2CN1CC(=O)O +455165,CCC1CN(C)c2ccccc2CN1CC(=O)O,249.15975,[M+H]+,20.0,val,CCC1CN(C)c2ccccc2CN1CC(=O)O +455166,Cc1cc(C(=O)O)c(C)n1C1CN2CCC1CC2,248.15193,[M]+,20.0,val,Cc1cc(C(=O)O)c(C)n1C1CN2CCC1CC2 +455167,Cc1cc(C(=O)O)c(C)n1C1CN2CCC1CC2,248.15193,[M]+,20.0,val,Cc1cc(C(=O)O)c(C)n1C1CN2CCC1CC2 +455168,Cc1cc(C(=O)O)c(C)n1C1CN2CCC1CC2,248.15193,[M]+,60.0,val,Cc1cc(C(=O)O)c(C)n1C1CN2CCC1CC2 +455169,Cc1cc(C(=O)O)c(C)n1C1CN2CCC1CC2,248.15193,[M]+,30.0,val,Cc1cc(C(=O)O)c(C)n1C1CN2CCC1CC2 +455170,Cc1cc(C(=O)O)c(C)n1C1CN2CCC1CC2,248.15193,[M]+,20.0,val,Cc1cc(C(=O)O)c(C)n1C1CN2CCC1CC2 +455171,Cc1cc(C(=O)O)c(C)n1C1CN2CCC1CC2,249.15975,[M+H]+,20.0,val,Cc1cc(C(=O)O)c(C)n1C1CN2CCC1CC2 +455172,Cc1cc(C(=O)O)c(C)n1C1CN2CCC1CC2,249.15975,[M+H]+,20.0,val,Cc1cc(C(=O)O)c(C)n1C1CN2CCC1CC2 +455173,Cc1cc(C(=O)O)c(C)n1C1CN2CCC1CC2,249.15975,[M+H]+,60.0,val,Cc1cc(C(=O)O)c(C)n1C1CN2CCC1CC2 +455174,Cc1cc(C(=O)O)c(C)n1C1CN2CCC1CC2,249.15975,[M+H]+,20.0,val,Cc1cc(C(=O)O)c(C)n1C1CN2CCC1CC2 +455175,Cc1cc(C(=O)O)c(C)n1C1CN2CCC1CC2,249.15975,[M+H]+,45.0,val,Cc1cc(C(=O)O)c(C)n1C1CN2CCC1CC2 +455176,Cc1cc(C(=O)O)c(C)n1C1CN2CCC1CC2,249.15975,[M+H]+,60.0,val,Cc1cc(C(=O)O)c(C)n1C1CN2CCC1CC2 +455177,Cc1cc(C(=O)O)c(C)n1C1CN2CCC1CC2,249.15975,[M+H]+,20.0,val,Cc1cc(C(=O)O)c(C)n1C1CN2CCC1CC2 +455178,Cc1cc(C(=O)O)c(C)n1C1CN2CCC1CC2,249.15975,[M+H]+,45.0,val,Cc1cc(C(=O)O)c(C)n1C1CN2CCC1CC2 +455179,CC(C)NCC(O)COc1c2cc[nH]c2ccc1,249.15975,[M+H]+,20.0,val,CC(C)NCC(O)COc1cccc2[nH]ccc12 +455180,CC(C)NCC(O)COc1c2cc[nH]c2ccc1,249.15975,[M+H]+,20.0,val,CC(C)NCC(O)COc1cccc2[nH]ccc12 +455181,CC(C)NCC(O)COc1c2cc[nH]c2ccc1,249.15975,[M+H]+,60.0,val,CC(C)NCC(O)COc1cccc2[nH]ccc12 +455182,CC(C)NCC(O)COc1c2cc[nH]c2ccc1,249.15975,[M+H]+,30.0,val,CC(C)NCC(O)COc1cccc2[nH]ccc12 +455183,CC(C)NCC(O)COc1c2cc[nH]c2ccc1,249.15975,[M+H]+,20.0,val,CC(C)NCC(O)COc1cccc2[nH]ccc12 +455184,CC(C)NCC(O)COc1c2cc[nH]c2ccc1,249.15975,[M+H]+,60.0,val,CC(C)NCC(O)COc1cccc2[nH]ccc12 +455185,CC(C)NCC(O)COc1c2cc[nH]c2ccc1,249.15975,[M+H]+,30.0,val,CC(C)NCC(O)COc1cccc2[nH]ccc12 +455186,CC(C)NCC(O)COc1c2cc[nH]c2ccc1,249.15975,[M+H]+,20.0,val,CC(C)NCC(O)COc1cccc2[nH]ccc12 +455187,CC(C)NCC(O)COc1c2cc[nH]c2ccc1,249.15975,[M+H]+,20.0,val,CC(C)NCC(O)COc1cccc2[nH]ccc12 +455188,CC(C)NCC(O)COc1c2cc[nH]c2ccc1,249.15975,[M+H]+,20.0,val,CC(C)NCC(O)COc1cccc2[nH]ccc12 +455189,CC(C)NCC(O)COc1c2cc[nH]c2ccc1,249.15975,[M+H]+,60.0,val,CC(C)NCC(O)COc1cccc2[nH]ccc12 +455190,CC(C)NCC(O)COc1c2cc[nH]c2ccc1,249.15975,[M+H]+,30.0,val,CC(C)NCC(O)COc1cccc2[nH]ccc12 +455191,CC(C)NCC(O)COc1c2cc[nH]c2ccc1,249.15975,[M+H]+,20.0,val,CC(C)NCC(O)COc1cccc2[nH]ccc12 +455192,CC(C)NCC(O)COc1c2cc[nH]c2ccc1,249.15975,[M+H]+,60.0,val,CC(C)NCC(O)COc1cccc2[nH]ccc12 +455193,CC(C)NCC(O)COc1c2cc[nH]c2ccc1,249.15975,[M+H]+,30.0,val,CC(C)NCC(O)COc1cccc2[nH]ccc12 +455194,CC(C)NCC(O)COc1c2cc[nH]c2ccc1,249.15975,[M+H]+,20.0,val,CC(C)NCC(O)COc1cccc2[nH]ccc12 +455195,CC(C)[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,279.13503,[M-H]-,20.0,val,CC(C)[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O +455196,CC(C)[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,279.13503,[M-H]-,20.0,val,CC(C)[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O +455197,CC(C)[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,279.13503,[M-H]-,60.0,val,CC(C)[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O +455198,CC(C)[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,279.13503,[M-H]-,30.0,val,CC(C)[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O +455199,CC(C)[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,279.13503,[M-H]-,20.0,val,CC(C)[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O +455200,CC(C)[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,279.13503,[M-H]-,60.0,val,CC(C)[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O +455201,CC(C)[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,279.13503,[M-H]-,30.0,val,CC(C)[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O +455202,CC(C)[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,279.13503,[M-H]-,20.0,val,CC(C)[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O +455203,CC(C)[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,315.11171,[M+Cl]-,20.0,val,CC(C)[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O +455204,CC(C)[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,315.11171,[M+Cl]-,20.0,val,CC(C)[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O +455205,CC(C)[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,315.11171,[M+Cl]-,60.0,val,CC(C)[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O +455206,CC(C)[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,315.11171,[M+Cl]-,20.0,val,CC(C)[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O +455207,CC(C)[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,281.14958,[M+H]+,20.0,val,CC(C)[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O +455208,CC(C)[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,281.14958,[M+H]+,20.0,val,CC(C)[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O +455209,CC(C)[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,281.14958,[M+H]+,60.0,val,CC(C)[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O +455210,CC(C)[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,281.14958,[M+H]+,15.0,val,CC(C)[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O +455211,CC(C)[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,281.14958,[M+H]+,20.0,val,CC(C)[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O +455212,CC(C)[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,281.14958,[M+H]+,60.0,val,CC(C)[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O +455213,CC(C)[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,281.14958,[M+H]+,15.0,val,CC(C)[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O +455214,CC(C)[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,281.14958,[M+H]+,20.0,val,CC(C)[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O +455215,CC(C)(C)OC(=O)N(CCC(=O)O)Cc1cnccc1,281.14958,[M+H]+,20.0,val,CC(C)(C)OC(=O)N(CCC(=O)O)Cc1cccnc1 +455216,CC(C)(C)OC(=O)N(CCC(=O)O)Cc1cnccc1,281.14958,[M+H]+,20.0,val,CC(C)(C)OC(=O)N(CCC(=O)O)Cc1cccnc1 +455217,CC(C)(C)OC(=O)N(CCC(=O)O)Cc1cnccc1,281.14958,[M+H]+,30.0,val,CC(C)(C)OC(=O)N(CCC(=O)O)Cc1cccnc1 +455218,CC(C)(C)OC(=O)N(CCC(=O)O)Cc1cnccc1,281.14958,[M+H]+,60.0,val,CC(C)(C)OC(=O)N(CCC(=O)O)Cc1cccnc1 +455219,CC(C)(C)OC(=O)N(CCC(=O)O)Cc1cnccc1,281.14958,[M+H]+,15.0,val,CC(C)(C)OC(=O)N(CCC(=O)O)Cc1cccnc1 +455220,CC(C)(C)OC(=O)N(CCC(=O)O)Cc1cnccc1,281.14958,[M+H]+,20.0,val,CC(C)(C)OC(=O)N(CCC(=O)O)Cc1cccnc1 +455221,CC(C)(C)OC(=O)N(CCC(=O)O)Cc1cnccc1,281.14958,[M+H]+,60.0,val,CC(C)(C)OC(=O)N(CCC(=O)O)Cc1cccnc1 +455222,CC(C)(C)OC(=O)N(CCC(=O)O)Cc1cnccc1,281.14958,[M+H]+,20.0,val,CC(C)(C)OC(=O)N(CCC(=O)O)Cc1cccnc1 +455223,CC(C)(C)OC(=O)N[C@@H](Cc1cccc(N)c1)C(=O)O,279.13503,[M-H]-,20.0,val,CC(C)(C)OC(=O)N[C@@H](Cc1cccc(N)c1)C(=O)O +455224,CC(C)(C)OC(=O)N[C@@H](Cc1cccc(N)c1)C(=O)O,279.13503,[M-H]-,20.0,val,CC(C)(C)OC(=O)N[C@@H](Cc1cccc(N)c1)C(=O)O +455225,CC(C)(C)OC(=O)N[C@@H](Cc1cccc(N)c1)C(=O)O,279.13503,[M-H]-,60.0,val,CC(C)(C)OC(=O)N[C@@H](Cc1cccc(N)c1)C(=O)O +455226,CC(C)(C)OC(=O)N[C@@H](Cc1cccc(N)c1)C(=O)O,279.13503,[M-H]-,15.0,val,CC(C)(C)OC(=O)N[C@@H](Cc1cccc(N)c1)C(=O)O +455227,CC(C)(C)OC(=O)N[C@@H](Cc1cccc(N)c1)C(=O)O,279.13503,[M-H]-,20.0,val,CC(C)(C)OC(=O)N[C@@H](Cc1cccc(N)c1)C(=O)O +455228,CC(C)(C)OC(=O)Nc1ccc(C(N)CC(=O)O)cc1,279.13503,[M-H]-,20.0,val,CC(C)(C)OC(=O)Nc1ccc(C(N)CC(=O)O)cc1 +455229,CC(C)(C)OC(=O)Nc1ccc(C(N)CC(=O)O)cc1,279.13503,[M-H]-,20.0,val,CC(C)(C)OC(=O)Nc1ccc(C(N)CC(=O)O)cc1 +455230,CC(C)(C)OC(=O)Nc1ccc(C(N)CC(=O)O)cc1,279.13503,[M-H]-,60.0,val,CC(C)(C)OC(=O)Nc1ccc(C(N)CC(=O)O)cc1 +455231,CC(C)(C)OC(=O)Nc1ccc(C(N)CC(=O)O)cc1,279.13503,[M-H]-,30.0,val,CC(C)(C)OC(=O)Nc1ccc(C(N)CC(=O)O)cc1 +455232,CC(C)(C)OC(=O)Nc1ccc(C(N)CC(=O)O)cc1,279.13503,[M-H]-,20.0,val,CC(C)(C)OC(=O)Nc1ccc(C(N)CC(=O)O)cc1 +455233,Cc1cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)ccn1,279.13503,[M-H]-,20.0,val,Cc1cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)ccn1 +455234,Cc1cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)ccn1,279.13503,[M-H]-,20.0,val,Cc1cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)ccn1 +455235,Cc1cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)ccn1,279.13503,[M-H]-,60.0,val,Cc1cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)ccn1 +455236,Cc1cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)ccn1,279.13503,[M-H]-,15.0,val,Cc1cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)ccn1 +455237,Cc1cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)ccn1,279.13503,[M-H]-,20.0,val,Cc1cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)ccn1 +455238,CCOC(=O)C(NC(=O)OC(C)(C)C)c1ccncc1,281.14958,[M+H]+,20.0,val,CCOC(=O)C(NC(=O)OC(C)(C)C)c1ccncc1 +455239,CCOC(=O)C(NC(=O)OC(C)(C)C)c1ccncc1,281.14958,[M+H]+,20.0,val,CCOC(=O)C(NC(=O)OC(C)(C)C)c1ccncc1 +455240,CCOC(=O)C(NC(=O)OC(C)(C)C)c1ccncc1,281.14958,[M+H]+,30.0,val,CCOC(=O)C(NC(=O)OC(C)(C)C)c1ccncc1 +455241,CCOC(=O)C(NC(=O)OC(C)(C)C)c1ccncc1,281.14958,[M+H]+,60.0,val,CCOC(=O)C(NC(=O)OC(C)(C)C)c1ccncc1 +455242,CCOC(=O)C(NC(=O)OC(C)(C)C)c1ccncc1,281.14958,[M+H]+,15.0,val,CCOC(=O)C(NC(=O)OC(C)(C)C)c1ccncc1 +455243,CCOC(=O)C(NC(=O)OC(C)(C)C)c1ccncc1,281.14958,[M+H]+,20.0,val,CCOC(=O)C(NC(=O)OC(C)(C)C)c1ccncc1 +455244,CCOC(=O)C(NC(=O)OC(C)(C)C)c1ccncc1,281.14958,[M+H]+,60.0,val,CCOC(=O)C(NC(=O)OC(C)(C)C)c1ccncc1 +455245,CCOC(=O)C(NC(=O)OC(C)(C)C)c1ccncc1,281.14958,[M+H]+,20.0,val,CCOC(=O)C(NC(=O)OC(C)(C)C)c1ccncc1 +455246,Cc1cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)ccn1,281.14958,[M+H]+,20.0,val,Cc1cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)ccn1 +455247,Cc1cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)ccn1,281.14958,[M+H]+,20.0,val,Cc1cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)ccn1 +455248,Cc1cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)ccn1,281.14958,[M+H]+,60.0,val,Cc1cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)ccn1 +455249,Cc1cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)ccn1,281.14958,[M+H]+,30.0,val,Cc1cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)ccn1 +455250,Cc1cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)ccn1,281.14958,[M+H]+,20.0,val,Cc1cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)ccn1 +455251,Cc1cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)ccn1,281.14958,[M+H]+,60.0,val,Cc1cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)ccn1 +455252,Cc1cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)ccn1,281.14958,[M+H]+,30.0,val,Cc1cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)ccn1 +455253,Cc1cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)ccn1,281.14958,[M+H]+,20.0,val,Cc1cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)ccn1 +455254,CC(C)(C)OC(=O)Nc1ccc(C(N)CC(=O)O)cc1,281.14958,[M+H]+,20.0,val,CC(C)(C)OC(=O)Nc1ccc(C(N)CC(=O)O)cc1 +455255,CC(C)(C)OC(=O)Nc1ccc(C(N)CC(=O)O)cc1,281.14958,[M+H]+,20.0,val,CC(C)(C)OC(=O)Nc1ccc(C(N)CC(=O)O)cc1 +455256,CC(C)(C)OC(=O)Nc1ccc(C(N)CC(=O)O)cc1,281.14958,[M+H]+,45.0,val,CC(C)(C)OC(=O)Nc1ccc(C(N)CC(=O)O)cc1 +455257,CC(C)(C)OC(=O)Nc1ccc(C(N)CC(=O)O)cc1,281.14958,[M+H]+,60.0,val,CC(C)(C)OC(=O)Nc1ccc(C(N)CC(=O)O)cc1 +455258,CC(C)(C)OC(=O)Nc1ccc(C(N)CC(=O)O)cc1,281.14958,[M+H]+,20.0,val,CC(C)(C)OC(=O)Nc1ccc(C(N)CC(=O)O)cc1 +455259,O=C(C1CN(c2nnc(C3CC3)s2)CCO1)N1CCSCC1,341.11004,[M+H]+,20.0,val,O=C(C1CN(c2nnc(C3CC3)s2)CCO1)N1CCSCC1 +455260,O=C(C1CN(c2nnc(C3CC3)s2)CCO1)N1CCSCC1,341.11004,[M+H]+,20.0,val,O=C(C1CN(c2nnc(C3CC3)s2)CCO1)N1CCSCC1 +455261,O=C(C1CN(c2nnc(C3CC3)s2)CCO1)N1CCSCC1,341.11004,[M+H]+,60.0,val,O=C(C1CN(c2nnc(C3CC3)s2)CCO1)N1CCSCC1 +455262,O=C(C1CN(c2nnc(C3CC3)s2)CCO1)N1CCSCC1,341.11004,[M+H]+,15.0,val,O=C(C1CN(c2nnc(C3CC3)s2)CCO1)N1CCSCC1 +455263,O=C(C1CN(c2nnc(C3CC3)s2)CCO1)N1CCSCC1,341.11004,[M+H]+,20.0,val,O=C(C1CN(c2nnc(C3CC3)s2)CCO1)N1CCSCC1 +455264,O=C(C1CN(c2nnc(C3CC3)s2)CCO1)N1CCSCC1,341.11004,[M+H]+,45.0,val,O=C(C1CN(c2nnc(C3CC3)s2)CCO1)N1CCSCC1 +455265,O=C(C1CN(c2nnc(C3CC3)s2)CCO1)N1CCSCC1,341.11004,[M+H]+,60.0,val,O=C(C1CN(c2nnc(C3CC3)s2)CCO1)N1CCSCC1 +455266,O=C(C1CN(c2nnc(C3CC3)s2)CCO1)N1CCSCC1,341.11004,[M+H]+,20.0,val,O=C(C1CN(c2nnc(C3CC3)s2)CCO1)N1CCSCC1 +455267,Cc1c(C)c2c(N)nc(SCC(=O)NCCOCCO)nc2s1,355.09041,[M-H]-,20.0,val,Cc1sc2nc(SCC(=O)NCCOCCO)nc(N)c2c1C +455268,Cc1c(C)c2c(N)nc(SCC(=O)NCCOCCO)nc2s1,355.09041,[M-H]-,20.0,val,Cc1sc2nc(SCC(=O)NCCOCCO)nc(N)c2c1C +455269,Cc1c(C)c2c(N)nc(SCC(=O)NCCOCCO)nc2s1,355.09041,[M-H]-,60.0,val,Cc1sc2nc(SCC(=O)NCCOCCO)nc(N)c2c1C +455270,Cc1c(C)c2c(N)nc(SCC(=O)NCCOCCO)nc2s1,355.09041,[M-H]-,30.0,val,Cc1sc2nc(SCC(=O)NCCOCCO)nc(N)c2c1C +455271,Cc1c(C)c2c(N)nc(SCC(=O)NCCOCCO)nc2s1,355.09041,[M-H]-,20.0,val,Cc1sc2nc(SCC(=O)NCCOCCO)nc(N)c2c1C +455272,Cc1c(C)c2c(N)nc(SCC(=O)NCCOCCO)nc2s1,391.06708,[M+Cl]-,20.0,val,Cc1sc2nc(SCC(=O)NCCOCCO)nc(N)c2c1C +455273,Cc1c(C)c2c(N)nc(SCC(=O)NCCOCCO)nc2s1,391.06708,[M+Cl]-,20.0,val,Cc1sc2nc(SCC(=O)NCCOCCO)nc(N)c2c1C +455274,Cc1c(C)c2c(N)nc(SCC(=O)NCCOCCO)nc2s1,391.06708,[M+Cl]-,60.0,val,Cc1sc2nc(SCC(=O)NCCOCCO)nc(N)c2c1C +455275,Cc1c(C)c2c(N)nc(SCC(=O)NCCOCCO)nc2s1,391.06708,[M+Cl]-,20.0,val,Cc1sc2nc(SCC(=O)NCCOCCO)nc(N)c2c1C +455276,Cc1c(C)c2c(N)nc(SCC(=O)NCCOCCO)nc2s1,357.10496,[M+H]+,20.0,val,Cc1sc2nc(SCC(=O)NCCOCCO)nc(N)c2c1C +455277,Cc1c(C)c2c(N)nc(SCC(=O)NCCOCCO)nc2s1,357.10496,[M+H]+,20.0,val,Cc1sc2nc(SCC(=O)NCCOCCO)nc(N)c2c1C +455278,Cc1c(C)c2c(N)nc(SCC(=O)NCCOCCO)nc2s1,357.10496,[M+H]+,60.0,val,Cc1sc2nc(SCC(=O)NCCOCCO)nc(N)c2c1C +455279,Cc1c(C)c2c(N)nc(SCC(=O)NCCOCCO)nc2s1,357.10496,[M+H]+,15.0,val,Cc1sc2nc(SCC(=O)NCCOCCO)nc(N)c2c1C +455280,Cc1c(C)c2c(N)nc(SCC(=O)NCCOCCO)nc2s1,357.10496,[M+H]+,20.0,val,Cc1sc2nc(SCC(=O)NCCOCCO)nc(N)c2c1C +455281,Cc1c(C)c2c(N)nc(SCC(=O)NCCOCCO)nc2s1,357.10496,[M+H]+,60.0,val,Cc1sc2nc(SCC(=O)NCCOCCO)nc(N)c2c1C +455282,Cc1c(C)c2c(N)nc(SCC(=O)NCCOCCO)nc2s1,357.10496,[M+H]+,20.0,val,Cc1sc2nc(SCC(=O)NCCOCCO)nc(N)c2c1C +455283,CCC1CCC2(CC1)NC(=O)N(CC(=O)Nc1ncn[nH]1)C2=O,321.16697,[M+H]+,20.0,val,CCC1CCC2(CC1)NC(=O)N(CC(=O)Nc1ncn[nH]1)C2=O +455284,CCC1CCC2(CC1)NC(=O)N(CC(=O)Nc1ncn[nH]1)C2=O,321.16697,[M+H]+,20.0,val,CCC1CCC2(CC1)NC(=O)N(CC(=O)Nc1ncn[nH]1)C2=O +455285,CCC1CCC2(CC1)NC(=O)N(CC(=O)Nc1ncn[nH]1)C2=O,321.16697,[M+H]+,60.0,val,CCC1CCC2(CC1)NC(=O)N(CC(=O)Nc1ncn[nH]1)C2=O +455286,CCC1CCC2(CC1)NC(=O)N(CC(=O)Nc1ncn[nH]1)C2=O,321.16697,[M+H]+,15.0,val,CCC1CCC2(CC1)NC(=O)N(CC(=O)Nc1ncn[nH]1)C2=O +455287,CCC1CCC2(CC1)NC(=O)N(CC(=O)Nc1ncn[nH]1)C2=O,321.16697,[M+H]+,20.0,val,CCC1CCC2(CC1)NC(=O)N(CC(=O)Nc1ncn[nH]1)C2=O +455288,CCn1nnc2c1ncn(CC(=O)N1CC(C)OC(C)C1)c2=O,365.15789,[M+FA]-,20.0,val,CCn1nnc2c(=O)n(CC(=O)N3CC(C)OC(C)C3)cnc21 +455289,CCn1nnc2c1ncn(CC(=O)N1CC(C)OC(C)C1)c2=O,365.15789,[M+FA]-,20.0,val,CCn1nnc2c(=O)n(CC(=O)N3CC(C)OC(C)C3)cnc21 +455290,CCn1nnc2c1ncn(CC(=O)N1CC(C)OC(C)C1)c2=O,365.15789,[M+FA]-,60.0,val,CCn1nnc2c(=O)n(CC(=O)N3CC(C)OC(C)C3)cnc21 +455291,CCn1nnc2c1ncn(CC(=O)N1CC(C)OC(C)C1)c2=O,365.15789,[M+FA]-,15.0,val,CCn1nnc2c(=O)n(CC(=O)N3CC(C)OC(C)C3)cnc21 +455292,CCn1nnc2c1ncn(CC(=O)N1CC(C)OC(C)C1)c2=O,365.15789,[M+FA]-,20.0,val,CCn1nnc2c(=O)n(CC(=O)N3CC(C)OC(C)C3)cnc21 +455293,CCn1nnc2c1ncn(CC(=O)N1CC(C)OC(C)C1)c2=O,321.16696,[M+H]+,20.0,val,CCn1nnc2c(=O)n(CC(=O)N3CC(C)OC(C)C3)cnc21 +455294,CCn1nnc2c1ncn(CC(=O)N1CC(C)OC(C)C1)c2=O,321.16696,[M+H]+,20.0,val,CCn1nnc2c(=O)n(CC(=O)N3CC(C)OC(C)C3)cnc21 +455295,CCn1nnc2c1ncn(CC(=O)N1CC(C)OC(C)C1)c2=O,321.16696,[M+H]+,60.0,val,CCn1nnc2c(=O)n(CC(=O)N3CC(C)OC(C)C3)cnc21 +455296,CCn1nnc2c1ncn(CC(=O)N1CC(C)OC(C)C1)c2=O,321.16696,[M+H]+,20.0,val,CCn1nnc2c(=O)n(CC(=O)N3CC(C)OC(C)C3)cnc21 +455297,CCn1nnc2c1ncn(CC(=O)N1CC(C)OC(C)C1)c2=O,321.16696,[M+H]+,45.0,val,CCn1nnc2c(=O)n(CC(=O)N3CC(C)OC(C)C3)cnc21 +455298,CN(c1cccc(CNC(=O)NC2(C)COC2)c1)S(C)(=O)=O,362.09468,[M+Cl]-,20.0,val,CN(c1cccc(CNC(=O)NC2(C)COC2)c1)S(C)(=O)=O +455299,CN(c1cccc(CNC(=O)NC2(C)COC2)c1)S(C)(=O)=O,362.09468,[M+Cl]-,15.0,val,CN(c1cccc(CNC(=O)NC2(C)COC2)c1)S(C)(=O)=O +455300,CN(c1cccc(CNC(=O)NC2(C)COC2)c1)S(C)(=O)=O,362.09468,[M+Cl]-,60.0,val,CN(c1cccc(CNC(=O)NC2(C)COC2)c1)S(C)(=O)=O +455301,CN(c1cccc(CNC(=O)NC2(C)COC2)c1)S(C)(=O)=O,362.09468,[M+Cl]-,20.0,val,CN(c1cccc(CNC(=O)NC2(C)COC2)c1)S(C)(=O)=O +455302,CN(c1cccc(CNC(=O)NC2(C)COC2)c1)S(C)(=O)=O,362.09468,[M+Cl]-,60.0,val,CN(c1cccc(CNC(=O)NC2(C)COC2)c1)S(C)(=O)=O +455303,CN(c1cccc(CNC(=O)NC2(C)COC2)c1)S(C)(=O)=O,362.09468,[M+Cl]-,20.0,val,CN(c1cccc(CNC(=O)NC2(C)COC2)c1)S(C)(=O)=O +455304,CN(c1cccc(CNC(=O)NC2(C)COC2)c1)S(C)(=O)=O,372.12348,[M+FA]-,20.0,val,CN(c1cccc(CNC(=O)NC2(C)COC2)c1)S(C)(=O)=O +455305,CN(c1cccc(CNC(=O)NC2(C)COC2)c1)S(C)(=O)=O,372.12348,[M+FA]-,20.0,val,CN(c1cccc(CNC(=O)NC2(C)COC2)c1)S(C)(=O)=O +455306,CN(c1cccc(CNC(=O)NC2(C)COC2)c1)S(C)(=O)=O,372.12348,[M+FA]-,60.0,val,CN(c1cccc(CNC(=O)NC2(C)COC2)c1)S(C)(=O)=O +455307,CN(c1cccc(CNC(=O)NC2(C)COC2)c1)S(C)(=O)=O,372.12348,[M+FA]-,15.0,val,CN(c1cccc(CNC(=O)NC2(C)COC2)c1)S(C)(=O)=O +455308,CN(c1cccc(CNC(=O)NC2(C)COC2)c1)S(C)(=O)=O,372.12348,[M+FA]-,20.0,val,CN(c1cccc(CNC(=O)NC2(C)COC2)c1)S(C)(=O)=O +455309,CN(c1cccc(CNC(=O)NC2(C)COC2)c1)S(C)(=O)=O,372.12348,[M+FA]-,60.0,val,CN(c1cccc(CNC(=O)NC2(C)COC2)c1)S(C)(=O)=O +455310,CN(c1cccc(CNC(=O)NC2(C)COC2)c1)S(C)(=O)=O,372.12348,[M+FA]-,15.0,val,CN(c1cccc(CNC(=O)NC2(C)COC2)c1)S(C)(=O)=O +455311,CN(c1cccc(CNC(=O)NC2(C)COC2)c1)S(C)(=O)=O,372.12348,[M+FA]-,20.0,val,CN(c1cccc(CNC(=O)NC2(C)COC2)c1)S(C)(=O)=O +455312,COc1cc(N2CCN(S(=O)(=O)C3CCOC3)CC2)ncc1,328.13255,[M+H]+,20.0,val,COc1ccnc(N2CCN(S(=O)(=O)C3CCOC3)CC2)c1 +455313,COc1cc(N2CCN(S(=O)(=O)C3CCOC3)CC2)ncc1,328.13255,[M+H]+,20.0,val,COc1ccnc(N2CCN(S(=O)(=O)C3CCOC3)CC2)c1 +455314,COc1cc(N2CCN(S(=O)(=O)C3CCOC3)CC2)ncc1,328.13255,[M+H]+,60.0,val,COc1ccnc(N2CCN(S(=O)(=O)C3CCOC3)CC2)c1 +455315,COc1cc(N2CCN(S(=O)(=O)C3CCOC3)CC2)ncc1,328.13255,[M+H]+,20.0,val,COc1ccnc(N2CCN(S(=O)(=O)C3CCOC3)CC2)c1 +455316,COc1cc(N2CCN(S(=O)(=O)C3CCOC3)CC2)ncc1,328.13255,[M+H]+,45.0,val,COc1ccnc(N2CCN(S(=O)(=O)C3CCOC3)CC2)c1 +455317,CN(c1cccc(CNC(=O)NC2(C)COC2)c1)S(C)(=O)=O,328.13255,[M+H]+,20.0,val,CN(c1cccc(CNC(=O)NC2(C)COC2)c1)S(C)(=O)=O +455318,CN(c1cccc(CNC(=O)NC2(C)COC2)c1)S(C)(=O)=O,328.13255,[M+H]+,20.0,val,CN(c1cccc(CNC(=O)NC2(C)COC2)c1)S(C)(=O)=O +455319,CN(c1cccc(CNC(=O)NC2(C)COC2)c1)S(C)(=O)=O,328.13255,[M+H]+,60.0,val,CN(c1cccc(CNC(=O)NC2(C)COC2)c1)S(C)(=O)=O +455320,CN(c1cccc(CNC(=O)NC2(C)COC2)c1)S(C)(=O)=O,328.13255,[M+H]+,20.0,val,CN(c1cccc(CNC(=O)NC2(C)COC2)c1)S(C)(=O)=O +455321,CN(c1cccc(CNC(=O)NC2(C)COC2)c1)S(C)(=O)=O,328.13255,[M+H]+,45.0,val,CN(c1cccc(CNC(=O)NC2(C)COC2)c1)S(C)(=O)=O +455322,CCOc1c(S(=O)(=O)N2CCCN(C(C)=O)CC2)cncc1,328.13255,[M+H]+,20.0,val,CCOc1ccncc1S(=O)(=O)N1CCCN(C(C)=O)CC1 +455323,CCOc1c(S(=O)(=O)N2CCCN(C(C)=O)CC2)cncc1,328.13255,[M+H]+,20.0,val,CCOc1ccncc1S(=O)(=O)N1CCCN(C(C)=O)CC1 +455324,CCOc1c(S(=O)(=O)N2CCCN(C(C)=O)CC2)cncc1,328.13255,[M+H]+,60.0,val,CCOc1ccncc1S(=O)(=O)N1CCCN(C(C)=O)CC1 +455325,CCOc1c(S(=O)(=O)N2CCCN(C(C)=O)CC2)cncc1,328.13255,[M+H]+,30.0,val,CCOc1ccncc1S(=O)(=O)N1CCCN(C(C)=O)CC1 +455326,CCOc1c(S(=O)(=O)N2CCCN(C(C)=O)CC2)cncc1,328.13255,[M+H]+,20.0,val,CCOc1ccncc1S(=O)(=O)N1CCCN(C(C)=O)CC1 +455327,CCOc1c(S(=O)(=O)N2CCCN(C(C)=O)CC2)cncc1,328.13255,[M+H]+,60.0,val,CCOc1ccncc1S(=O)(=O)N1CCCN(C(C)=O)CC1 +455328,CCOc1c(S(=O)(=O)N2CCCN(C(C)=O)CC2)cncc1,328.13255,[M+H]+,30.0,val,CCOc1ccncc1S(=O)(=O)N1CCCN(C(C)=O)CC1 +455329,CCOc1c(S(=O)(=O)N2CCCN(C(C)=O)CC2)cncc1,328.13255,[M+H]+,20.0,val,CCOc1ccncc1S(=O)(=O)N1CCCN(C(C)=O)CC1 +455330,CN(C)S(=O)(=O)Nc1cc(OC(=O)N2CCCCC2)ccc1,326.118,[M-H]-,20.0,val,CN(C)S(=O)(=O)Nc1cccc(OC(=O)N2CCCCC2)c1 +455331,CN(C)S(=O)(=O)Nc1cc(OC(=O)N2CCCCC2)ccc1,326.118,[M-H]-,20.0,val,CN(C)S(=O)(=O)Nc1cccc(OC(=O)N2CCCCC2)c1 +455332,CN(C)S(=O)(=O)Nc1cc(OC(=O)N2CCCCC2)ccc1,326.118,[M-H]-,60.0,val,CN(C)S(=O)(=O)Nc1cccc(OC(=O)N2CCCCC2)c1 +455333,CN(C)S(=O)(=O)Nc1cc(OC(=O)N2CCCCC2)ccc1,326.118,[M-H]-,20.0,val,CN(C)S(=O)(=O)Nc1cccc(OC(=O)N2CCCCC2)c1 +455334,CN(C)S(=O)(=O)Nc1cc(OC(=O)N2CCCCC2)ccc1,326.118,[M-H]-,45.0,val,CN(C)S(=O)(=O)Nc1cccc(OC(=O)N2CCCCC2)c1 +455335,CN(C)S(=O)(=O)Nc1cc(OC(=O)N2CCCCC2)ccc1,328.13255,[M+H]+,20.0,val,CN(C)S(=O)(=O)Nc1cccc(OC(=O)N2CCCCC2)c1 +455336,CN(C)S(=O)(=O)Nc1cc(OC(=O)N2CCCCC2)ccc1,328.13255,[M+H]+,20.0,val,CN(C)S(=O)(=O)Nc1cccc(OC(=O)N2CCCCC2)c1 +455337,CN(C)S(=O)(=O)Nc1cc(OC(=O)N2CCCCC2)ccc1,328.13255,[M+H]+,60.0,val,CN(C)S(=O)(=O)Nc1cccc(OC(=O)N2CCCCC2)c1 +455338,CN(C)S(=O)(=O)Nc1cc(OC(=O)N2CCCCC2)ccc1,328.13255,[M+H]+,30.0,val,CN(C)S(=O)(=O)Nc1cccc(OC(=O)N2CCCCC2)c1 +455339,CN(C)S(=O)(=O)Nc1cc(OC(=O)N2CCCCC2)ccc1,328.13255,[M+H]+,20.0,val,CN(C)S(=O)(=O)Nc1cccc(OC(=O)N2CCCCC2)c1 +455340,CCOC(=O)NS(=O)(=O)c1cnccc1NC1CCCCC1,326.118,[M-H]-,20.0,val,CCOC(=O)NS(=O)(=O)c1cnccc1NC1CCCCC1 +455341,CCOC(=O)NS(=O)(=O)c1cnccc1NC1CCCCC1,326.118,[M-H]-,20.0,val,CCOC(=O)NS(=O)(=O)c1cnccc1NC1CCCCC1 +455342,CCOC(=O)NS(=O)(=O)c1cnccc1NC1CCCCC1,326.118,[M-H]-,60.0,val,CCOC(=O)NS(=O)(=O)c1cnccc1NC1CCCCC1 +455343,CCOC(=O)NS(=O)(=O)c1cnccc1NC1CCCCC1,326.118,[M-H]-,30.0,val,CCOC(=O)NS(=O)(=O)c1cnccc1NC1CCCCC1 +455344,CCOC(=O)NS(=O)(=O)c1cnccc1NC1CCCCC1,326.118,[M-H]-,20.0,val,CCOC(=O)NS(=O)(=O)c1cnccc1NC1CCCCC1 +455345,CCOC(=O)NS(=O)(=O)c1cnccc1NC1CCCCC1,326.118,[M-H]-,20.0,val,CCOC(=O)NS(=O)(=O)c1cnccc1NC1CCCCC1 +455346,CCOC(=O)NS(=O)(=O)c1cnccc1NC1CCCCC1,326.118,[M-H]-,30.0,val,CCOC(=O)NS(=O)(=O)c1cnccc1NC1CCCCC1 +455347,CCOC(=O)NS(=O)(=O)c1cnccc1NC1CCCCC1,326.118,[M-H]-,60.0,val,CCOC(=O)NS(=O)(=O)c1cnccc1NC1CCCCC1 +455348,COc1ccc(S(N)(=O)=O)cc1C(=O)NC1CCN(C)CC1,372.12348,[M+FA]-,20.0,val,COc1ccc(S(N)(=O)=O)cc1C(=O)NC1CCN(C)CC1 +455349,COc1ccc(S(N)(=O)=O)cc1C(=O)NC1CCN(C)CC1,372.12348,[M+FA]-,20.0,val,COc1ccc(S(N)(=O)=O)cc1C(=O)NC1CCN(C)CC1 +455350,COc1ccc(S(N)(=O)=O)cc1C(=O)NC1CCN(C)CC1,372.12348,[M+FA]-,60.0,val,COc1ccc(S(N)(=O)=O)cc1C(=O)NC1CCN(C)CC1 +455351,COc1ccc(S(N)(=O)=O)cc1C(=O)NC1CCN(C)CC1,372.12348,[M+FA]-,15.0,val,COc1ccc(S(N)(=O)=O)cc1C(=O)NC1CCN(C)CC1 +455352,COc1ccc(S(N)(=O)=O)cc1C(=O)NC1CCN(C)CC1,372.12348,[M+FA]-,20.0,val,COc1ccc(S(N)(=O)=O)cc1C(=O)NC1CCN(C)CC1 +455353,CN(C)S(=O)(=O)Nc1cccc(OC(=O)N2CCCCC2)c1,326.118,[M-H]-,20.0,val,CN(C)S(=O)(=O)Nc1cccc(OC(=O)N2CCCCC2)c1 +455354,CN(C)S(=O)(=O)Nc1cccc(OC(=O)N2CCCCC2)c1,326.118,[M-H]-,20.0,val,CN(C)S(=O)(=O)Nc1cccc(OC(=O)N2CCCCC2)c1 +455355,CN(C)S(=O)(=O)Nc1cccc(OC(=O)N2CCCCC2)c1,326.118,[M-H]-,45.0,val,CN(C)S(=O)(=O)Nc1cccc(OC(=O)N2CCCCC2)c1 +455356,CN(C)S(=O)(=O)Nc1cccc(OC(=O)N2CCCCC2)c1,326.118,[M-H]-,60.0,val,CN(C)S(=O)(=O)Nc1cccc(OC(=O)N2CCCCC2)c1 +455357,CN(C)S(=O)(=O)Nc1cccc(OC(=O)N2CCCCC2)c1,326.118,[M-H]-,20.0,val,CN(C)S(=O)(=O)Nc1cccc(OC(=O)N2CCCCC2)c1 +455358,CCOC(=O)NCC1CCN(S(=O)(=O)c2cccnc2)CC1,328.13255,[M+H]+,20.0,val,CCOC(=O)NCC1CCN(S(=O)(=O)c2cccnc2)CC1 +455359,CCOC(=O)NCC1CCN(S(=O)(=O)c2cccnc2)CC1,328.13255,[M+H]+,20.0,val,CCOC(=O)NCC1CCN(S(=O)(=O)c2cccnc2)CC1 +455360,CCOC(=O)NCC1CCN(S(=O)(=O)c2cccnc2)CC1,328.13255,[M+H]+,60.0,val,CCOC(=O)NCC1CCN(S(=O)(=O)c2cccnc2)CC1 +455361,CCOC(=O)NCC1CCN(S(=O)(=O)c2cccnc2)CC1,328.13255,[M+H]+,30.0,val,CCOC(=O)NCC1CCN(S(=O)(=O)c2cccnc2)CC1 +455362,CCOC(=O)NCC1CCN(S(=O)(=O)c2cccnc2)CC1,328.13255,[M+H]+,20.0,val,CCOC(=O)NCC1CCN(S(=O)(=O)c2cccnc2)CC1 +455363,CCOC(=O)NCC1CCN(S(=O)(=O)c2cccnc2)CC1,328.13255,[M+H]+,30.0,val,CCOC(=O)NCC1CCN(S(=O)(=O)c2cccnc2)CC1 +455364,CCOC(=O)NCC1CCN(S(=O)(=O)c2cccnc2)CC1,328.13255,[M+H]+,60.0,val,CCOC(=O)NCC1CCN(S(=O)(=O)c2cccnc2)CC1 +455365,CCOC(=O)NCC1CCN(S(=O)(=O)c2cccnc2)CC1,328.13255,[M+H]+,20.0,val,CCOC(=O)NCC1CCN(S(=O)(=O)c2cccnc2)CC1 +455366,CN(C)S(=O)(=O)Nc1cccc(OC(=O)N2CCCCC2)c1,328.13255,[M+H]+,20.0,val,CN(C)S(=O)(=O)Nc1cccc(OC(=O)N2CCCCC2)c1 +455367,CN(C)S(=O)(=O)Nc1cccc(OC(=O)N2CCCCC2)c1,328.13255,[M+H]+,20.0,val,CN(C)S(=O)(=O)Nc1cccc(OC(=O)N2CCCCC2)c1 +455368,CN(C)S(=O)(=O)Nc1cccc(OC(=O)N2CCCCC2)c1,328.13255,[M+H]+,60.0,val,CN(C)S(=O)(=O)Nc1cccc(OC(=O)N2CCCCC2)c1 +455369,CN(C)S(=O)(=O)Nc1cccc(OC(=O)N2CCCCC2)c1,328.13255,[M+H]+,30.0,val,CN(C)S(=O)(=O)Nc1cccc(OC(=O)N2CCCCC2)c1 +455370,CN(C)S(=O)(=O)Nc1cccc(OC(=O)N2CCCCC2)c1,328.13255,[M+H]+,20.0,val,CN(C)S(=O)(=O)Nc1cccc(OC(=O)N2CCCCC2)c1 +455371,CN(C)S(=O)(=O)Nc1cccc(OC(=O)N2CCCCC2)c1,328.13255,[M+H]+,30.0,val,CN(C)S(=O)(=O)Nc1cccc(OC(=O)N2CCCCC2)c1 +455372,CN(C)S(=O)(=O)Nc1cccc(OC(=O)N2CCCCC2)c1,328.13255,[M+H]+,20.0,val,CN(C)S(=O)(=O)Nc1cccc(OC(=O)N2CCCCC2)c1 +455373,CN(C)S(=O)(=O)Nc1cccc(OC(=O)N2CCCCC2)c1,328.13255,[M+H]+,60.0,val,CN(C)S(=O)(=O)Nc1cccc(OC(=O)N2CCCCC2)c1 +455374,Cc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)sc1C(=O)O,328.13255,[M+H]+,20.0,val,Cc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)sc1C(=O)O +455375,Cc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)sc1C(=O)O,328.13255,[M+H]+,20.0,val,Cc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)sc1C(=O)O +455376,Cc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)sc1C(=O)O,328.13255,[M+H]+,60.0,val,Cc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)sc1C(=O)O +455377,Cc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)sc1C(=O)O,328.13255,[M+H]+,15.0,val,Cc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)sc1C(=O)O +455378,Cc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)sc1C(=O)O,328.13255,[M+H]+,20.0,val,Cc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)sc1C(=O)O +455379,CCN1CCCn2cc(S(=O)(=O)N3CCOCC3)cc2C1=O,328.13255,[M+H]+,20.0,val,CCN1CCCn2cc(S(=O)(=O)N3CCOCC3)cc2C1=O +455380,CCN1CCCn2cc(S(=O)(=O)N3CCOCC3)cc2C1=O,328.13255,[M+H]+,20.0,val,CCN1CCCn2cc(S(=O)(=O)N3CCOCC3)cc2C1=O +455381,CCN1CCCn2cc(S(=O)(=O)N3CCOCC3)cc2C1=O,328.13255,[M+H]+,30.0,val,CCN1CCCn2cc(S(=O)(=O)N3CCOCC3)cc2C1=O +455382,CCN1CCCn2cc(S(=O)(=O)N3CCOCC3)cc2C1=O,328.13255,[M+H]+,60.0,val,CCN1CCCn2cc(S(=O)(=O)N3CCOCC3)cc2C1=O +455383,CCN1CCCn2cc(S(=O)(=O)N3CCOCC3)cc2C1=O,328.13255,[M+H]+,20.0,val,CCN1CCCn2cc(S(=O)(=O)N3CCOCC3)cc2C1=O +455384,CCN1CCCn2cc(S(=O)(=O)N3CCOCC3)cc2C1=O,328.13255,[M+H]+,20.0,val,CCN1CCCn2cc(S(=O)(=O)N3CCOCC3)cc2C1=O +455385,CCN1CCCn2cc(S(=O)(=O)N3CCOCC3)cc2C1=O,328.13255,[M+H]+,60.0,val,CCN1CCCn2cc(S(=O)(=O)N3CCOCC3)cc2C1=O +455386,CCOC(=O)NS(=O)(=O)c1cnccc1NC1CCCCC1,328.13255,[M+H]+,20.0,val,CCOC(=O)NS(=O)(=O)c1cnccc1NC1CCCCC1 +455387,CCOC(=O)NS(=O)(=O)c1cnccc1NC1CCCCC1,328.13255,[M+H]+,20.0,val,CCOC(=O)NS(=O)(=O)c1cnccc1NC1CCCCC1 +455388,CCOC(=O)NS(=O)(=O)c1cnccc1NC1CCCCC1,328.13255,[M+H]+,30.0,val,CCOC(=O)NS(=O)(=O)c1cnccc1NC1CCCCC1 +455389,CCOC(=O)NS(=O)(=O)c1cnccc1NC1CCCCC1,328.13255,[M+H]+,60.0,val,CCOC(=O)NS(=O)(=O)c1cnccc1NC1CCCCC1 +455390,CCOC(=O)NS(=O)(=O)c1cnccc1NC1CCCCC1,328.13255,[M+H]+,20.0,val,CCOC(=O)NS(=O)(=O)c1cnccc1NC1CCCCC1 +455391,CCOC(=O)NS(=O)(=O)c1cnccc1NC1CCCCC1,328.13255,[M+H]+,45.0,val,CCOC(=O)NS(=O)(=O)c1cnccc1NC1CCCCC1 +455392,CCOC(=O)NS(=O)(=O)c1cnccc1NC1CCCCC1,328.13255,[M+H]+,60.0,val,CCOC(=O)NS(=O)(=O)c1cnccc1NC1CCCCC1 +455393,CCOC(=O)NS(=O)(=O)c1cnccc1NC1CCCCC1,328.13255,[M+H]+,30.0,val,CCOC(=O)NS(=O)(=O)c1cnccc1NC1CCCCC1 +455394,CCOC(=O)NS(=O)(=O)c1cnccc1NC1CCCCC1,328.13255,[M+H]+,20.0,val,CCOC(=O)NS(=O)(=O)c1cnccc1NC1CCCCC1 +455395,COc1ccc(S(N)(=O)=O)cc1C(=O)NC1CCN(C)CC1,328.13255,[M+H]+,20.0,val,COc1ccc(S(N)(=O)=O)cc1C(=O)NC1CCN(C)CC1 +455396,COc1ccc(S(N)(=O)=O)cc1C(=O)NC1CCN(C)CC1,328.13255,[M+H]+,20.0,val,COc1ccc(S(N)(=O)=O)cc1C(=O)NC1CCN(C)CC1 +455397,COc1ccc(S(N)(=O)=O)cc1C(=O)NC1CCN(C)CC1,328.13255,[M+H]+,45.0,val,COc1ccc(S(N)(=O)=O)cc1C(=O)NC1CCN(C)CC1 +455398,COc1ccc(S(N)(=O)=O)cc1C(=O)NC1CCN(C)CC1,328.13255,[M+H]+,60.0,val,COc1ccc(S(N)(=O)=O)cc1C(=O)NC1CCN(C)CC1 +455399,COc1ccc(S(N)(=O)=O)cc1C(=O)NC1CCN(C)CC1,328.13255,[M+H]+,20.0,val,COc1ccc(S(N)(=O)=O)cc1C(=O)NC1CCN(C)CC1 +455400,CCCN1CCC(CNc2c3nc[nH]c3ccn2)C1,258.17242,[M-H]-,45.0,val,CCCN1CCC(CNc2nccc3[nH]cnc23)C1 +455401,CCCN1CCC(CNc2c3nc[nH]c3ccn2)C1,258.17242,[M-H]-,45.0,val,CCCN1CCC(CNc2nccc3[nH]cnc23)C1 +455402,CCCN1CCC(CNc2c3nc[nH]c3ccn2)C1,258.17242,[M-H]-,60.0,val,CCCN1CCC(CNc2nccc3[nH]cnc23)C1 +455403,CCCN1CCC(CNc2c3nc[nH]c3ccn2)C1,258.17242,[M-H]-,45.0,val,CCCN1CCC(CNc2nccc3[nH]cnc23)C1 +455404,CCCN1CCC(CNc2c3nc[nH]c3ccn2)C1,260.18697,[M+H]+,20.0,val,CCCN1CCC(CNc2nccc3[nH]cnc23)C1 +455405,CCCN1CCC(CNc2c3nc[nH]c3ccn2)C1,260.18697,[M+H]+,20.0,val,CCCN1CCC(CNc2nccc3[nH]cnc23)C1 +455406,CCCN1CCC(CNc2c3nc[nH]c3ccn2)C1,260.18697,[M+H]+,60.0,val,CCCN1CCC(CNc2nccc3[nH]cnc23)C1 +455407,CCCN1CCC(CNc2c3nc[nH]c3ccn2)C1,260.18697,[M+H]+,20.0,val,CCCN1CCC(CNc2nccc3[nH]cnc23)C1 +455408,CCCN1CCC(CNc2c3nc[nH]c3ccn2)C1,260.18697,[M+H]+,45.0,val,CCCN1CCC(CNc2nccc3[nH]cnc23)C1 +455409,CCCN1CCC(CNc2c3nc[nH]c3ccn2)C1,260.18697,[M+H]+,60.0,val,CCCN1CCC(CNc2nccc3[nH]cnc23)C1 +455410,CCCN1CCC(CNc2c3nc[nH]c3ccn2)C1,260.18697,[M+H]+,20.0,val,CCCN1CCC(CNc2nccc3[nH]cnc23)C1 +455411,CCCN1CCC(CNc2c3nc[nH]c3ccn2)C1,260.18697,[M+H]+,45.0,val,CCCN1CCC(CNc2nccc3[nH]cnc23)C1 +455412,CC(C)c1nccc(Nc2cn(C(C)(C)C)nc2)n1,260.18697,[M+H]+,20.0,val,CC(C)c1nccc(Nc2cnn(C(C)(C)C)c2)n1 +455413,CC(C)c1nccc(Nc2cn(C(C)(C)C)nc2)n1,260.18697,[M+H]+,20.0,val,CC(C)c1nccc(Nc2cnn(C(C)(C)C)c2)n1 +455414,CC(C)c1nccc(Nc2cn(C(C)(C)C)nc2)n1,260.18697,[M+H]+,60.0,val,CC(C)c1nccc(Nc2cnn(C(C)(C)C)c2)n1 +455415,CC(C)c1nccc(Nc2cn(C(C)(C)C)nc2)n1,260.18697,[M+H]+,20.0,val,CC(C)c1nccc(Nc2cnn(C(C)(C)C)c2)n1 +455416,CC(C)c1nccc(Nc2cn(C(C)(C)C)nc2)n1,260.18697,[M+H]+,45.0,val,CC(C)c1nccc(Nc2cnn(C(C)(C)C)c2)n1 +455417,CC(C)c1nccc(Nc2cn(C(C)(C)C)nc2)n1,260.18697,[M+H]+,60.0,val,CC(C)c1nccc(Nc2cnn(C(C)(C)C)c2)n1 +455418,CC(C)c1nccc(Nc2cn(C(C)(C)C)nc2)n1,260.18697,[M+H]+,20.0,val,CC(C)c1nccc(Nc2cnn(C(C)(C)C)c2)n1 +455419,CC(C)c1nccc(Nc2cn(C(C)(C)C)nc2)n1,260.18697,[M+H]+,45.0,val,CC(C)c1nccc(Nc2cnn(C(C)(C)C)c2)n1 +455420,CC(C)(C)c1ccc2nnc(C3CCNCC3)n2n1,260.18697,[M+H]+,20.0,val,CC(C)(C)c1ccc2nnc(C3CCNCC3)n2n1 +455421,CC(C)(C)c1ccc2nnc(C3CCNCC3)n2n1,260.18697,[M+H]+,20.0,val,CC(C)(C)c1ccc2nnc(C3CCNCC3)n2n1 +455422,CC(C)(C)c1ccc2nnc(C3CCNCC3)n2n1,260.18697,[M+H]+,60.0,val,CC(C)(C)c1ccc2nnc(C3CCNCC3)n2n1 +455423,CC(C)(C)c1ccc2nnc(C3CCNCC3)n2n1,260.18697,[M+H]+,20.0,val,CC(C)(C)c1ccc2nnc(C3CCNCC3)n2n1 +455424,CC(C)(C)c1ccc2nnc(C3CCNCC3)n2n1,260.18697,[M+H]+,60.0,val,CC(C)(C)c1ccc2nnc(C3CCNCC3)n2n1 +455425,C[C@@H]1CCN(C)C[C@@H]1N(C)c1ncnc2[nH]ccc12,260.18697,[M+H]+,20.0,val,C[C@@H]1CCN(C)C[C@@H]1N(C)c1ncnc2[nH]ccc12 +455426,C[C@@H]1CCN(C)C[C@@H]1N(C)c1ncnc2[nH]ccc12,260.18697,[M+H]+,20.0,val,C[C@@H]1CCN(C)C[C@@H]1N(C)c1ncnc2[nH]ccc12 +455427,C[C@@H]1CCN(C)C[C@@H]1N(C)c1ncnc2[nH]ccc12,260.18697,[M+H]+,45.0,val,C[C@@H]1CCN(C)C[C@@H]1N(C)c1ncnc2[nH]ccc12 +455428,C[C@@H]1CCN(C)C[C@@H]1N(C)c1ncnc2[nH]ccc12,260.18697,[M+H]+,60.0,val,C[C@@H]1CCN(C)C[C@@H]1N(C)c1ncnc2[nH]ccc12 +455429,C[C@@H]1CCN(C)C[C@@H]1N(C)c1ncnc2[nH]ccc12,260.18697,[M+H]+,20.0,val,C[C@@H]1CCN(C)C[C@@H]1N(C)c1ncnc2[nH]ccc12 +455430,C[C@@H]1CCN(C)C[C@@H]1N(C)c1ncnc2[nH]ccc12,260.18697,[M+H]+,45.0,val,C[C@@H]1CCN(C)C[C@@H]1N(C)c1ncnc2[nH]ccc12 +455431,C[C@@H]1CCN(C)C[C@@H]1N(C)c1ncnc2[nH]ccc12,260.18697,[M+H]+,20.0,val,C[C@@H]1CCN(C)C[C@@H]1N(C)c1ncnc2[nH]ccc12 +455432,C[C@@H]1CCN(C)C[C@@H]1N(C)c1ncnc2[nH]ccc12,260.18697,[M+H]+,60.0,val,C[C@@H]1CCN(C)C[C@@H]1N(C)c1ncnc2[nH]ccc12 +455433,CC(C)Cc1ccc([C@@H](C)C(=O)NS(C)(=O)=O)cc1,282.11694,[M-H]-,20.0,val,CC(C)Cc1ccc([C@@H](C)C(=O)NS(C)(=O)=O)cc1 +455434,CC(C)Cc1ccc([C@@H](C)C(=O)NS(C)(=O)=O)cc1,282.11694,[M-H]-,20.0,val,CC(C)Cc1ccc([C@@H](C)C(=O)NS(C)(=O)=O)cc1 +455435,CC(C)Cc1ccc([C@@H](C)C(=O)NS(C)(=O)=O)cc1,282.11694,[M-H]-,60.0,val,CC(C)Cc1ccc([C@@H](C)C(=O)NS(C)(=O)=O)cc1 +455436,CC(C)Cc1ccc([C@@H](C)C(=O)NS(C)(=O)=O)cc1,282.11694,[M-H]-,20.0,val,CC(C)Cc1ccc([C@@H](C)C(=O)NS(C)(=O)=O)cc1 +455437,CC(C)Cc1ccc([C@@H](C)C(=O)NS(C)(=O)=O)cc1,282.11694,[M-H]-,45.0,val,CC(C)Cc1ccc([C@@H](C)C(=O)NS(C)(=O)=O)cc1 +455438,CC(C)Cc1ccc([C@@H](C)C(=O)NS(C)(=O)=O)cc1,282.11694,[M-H]-,20.0,val,CC(C)Cc1ccc([C@@H](C)C(=O)NS(C)(=O)=O)cc1 +455439,CC(C)Cc1ccc([C@@H](C)C(=O)NS(C)(=O)=O)cc1,282.11694,[M-H]-,20.0,val,CC(C)Cc1ccc([C@@H](C)C(=O)NS(C)(=O)=O)cc1 +455440,CC(C)Cc1ccc([C@@H](C)C(=O)NS(C)(=O)=O)cc1,282.11694,[M-H]-,60.0,val,CC(C)Cc1ccc([C@@H](C)C(=O)NS(C)(=O)=O)cc1 +455441,CC(C)Cc1ccc([C@@H](C)C(=O)NS(C)(=O)=O)cc1,282.11694,[M-H]-,20.0,val,CC(C)Cc1ccc([C@@H](C)C(=O)NS(C)(=O)=O)cc1 +455442,CC(C)Cc1ccc([C@@H](C)C(=O)NS(C)(=O)=O)cc1,282.11694,[M-H]-,45.0,val,CC(C)Cc1ccc([C@@H](C)C(=O)NS(C)(=O)=O)cc1 +455443,CC(C)Cc1ccc([C@@H](C)C(=O)NS(C)(=O)=O)cc1,282.11694,[M-H]-,60.0,val,CC(C)Cc1ccc([C@@H](C)C(=O)NS(C)(=O)=O)cc1 +455444,CC(C)Cc1ccc([C@@H](C)C(=O)NS(C)(=O)=O)cc1,282.11694,[M-H]-,20.0,val,CC(C)Cc1ccc([C@@H](C)C(=O)NS(C)(=O)=O)cc1 +455445,CC(C)Cc1ccc([C@@H](C)C(=O)NS(C)(=O)=O)cc1,282.11694,[M-H]-,45.0,val,CC(C)Cc1ccc([C@@H](C)C(=O)NS(C)(=O)=O)cc1 +455446,O=C(NC1CCC(F)(F)CC1)NC1CC12CCOCC2,323.13434,[M+Cl]-,20.0,val,O=C(NC1CCC(F)(F)CC1)NC1CC12CCOCC2 +455447,O=C(NC1CCC(F)(F)CC1)NC1CC12CCOCC2,323.13434,[M+Cl]-,20.0,val,O=C(NC1CCC(F)(F)CC1)NC1CC12CCOCC2 +455448,O=C(NC1CCC(F)(F)CC1)NC1CC12CCOCC2,333.16314,[M+FA]-,20.0,val,O=C(NC1CCC(F)(F)CC1)NC1CC12CCOCC2 +455449,O=C(NC1CCC(F)(F)CC1)NC1CC12CCOCC2,333.16314,[M+FA]-,20.0,val,O=C(NC1CCC(F)(F)CC1)NC1CC12CCOCC2 +455450,O=C(NC1CCC(F)(F)CC1)NC1CC12CCOCC2,333.16314,[M+FA]-,60.0,val,O=C(NC1CCC(F)(F)CC1)NC1CC12CCOCC2 +455451,O=C(NC1CCC(F)(F)CC1)NC1CC12CCOCC2,333.16314,[M+FA]-,15.0,val,O=C(NC1CCC(F)(F)CC1)NC1CC12CCOCC2 +455452,O=C(NC1CCC(F)(F)CC1)NC1CC12CCOCC2,333.16314,[M+FA]-,20.0,val,O=C(NC1CCC(F)(F)CC1)NC1CC12CCOCC2 +455453,O=C(NC1CCC(F)(F)CC1)NC1CC12CCOCC2,333.16314,[M+FA]-,60.0,val,O=C(NC1CCC(F)(F)CC1)NC1CC12CCOCC2 +455454,O=C(NC1CCC(F)(F)CC1)NC1CC12CCOCC2,333.16314,[M+FA]-,15.0,val,O=C(NC1CCC(F)(F)CC1)NC1CC12CCOCC2 +455455,O=C(NC1CCC(F)(F)CC1)NC1CC12CCOCC2,333.16314,[M+FA]-,20.0,val,O=C(NC1CCC(F)(F)CC1)NC1CC12CCOCC2 +455456,O=C(NC1CCC(F)(F)CC1)NC1CC12CCOCC2,289.17221,[M+H]+,20.0,val,O=C(NC1CCC(F)(F)CC1)NC1CC12CCOCC2 +455457,O=C(NC1CCC(F)(F)CC1)NC1CC12CCOCC2,289.17221,[M+H]+,20.0,val,O=C(NC1CCC(F)(F)CC1)NC1CC12CCOCC2 +455458,O=C(NC1CCC(F)(F)CC1)NC1CC12CCOCC2,289.17221,[M+H]+,60.0,val,O=C(NC1CCC(F)(F)CC1)NC1CC12CCOCC2 +455459,O=C(NC1CCC(F)(F)CC1)NC1CC12CCOCC2,289.17221,[M+H]+,30.0,val,O=C(NC1CCC(F)(F)CC1)NC1CC12CCOCC2 +455460,O=C(NC1CCC(F)(F)CC1)NC1CC12CCOCC2,289.17221,[M+H]+,20.0,val,O=C(NC1CCC(F)(F)CC1)NC1CC12CCOCC2 +455461,Cc1nc(C(C)(C)NC(=O)Nc2cn(C(C)(C)C)nc2)no1,351.17863,[M+FA]-,20.0,val,Cc1nc(C(C)(C)NC(=O)Nc2cnn(C(C)(C)C)c2)no1 +455462,Cc1nc(C(C)(C)NC(=O)Nc2cn(C(C)(C)C)nc2)no1,351.17863,[M+FA]-,20.0,val,Cc1nc(C(C)(C)NC(=O)Nc2cnn(C(C)(C)C)c2)no1 +455463,Cc1nc(C(C)(C)NC(=O)Nc2cn(C(C)(C)C)nc2)no1,351.17863,[M+FA]-,60.0,val,Cc1nc(C(C)(C)NC(=O)Nc2cnn(C(C)(C)C)c2)no1 +455464,Cc1nc(C(C)(C)NC(=O)Nc2cn(C(C)(C)C)nc2)no1,351.17863,[M+FA]-,15.0,val,Cc1nc(C(C)(C)NC(=O)Nc2cnn(C(C)(C)C)c2)no1 +455465,Cc1nc(C(C)(C)NC(=O)Nc2cn(C(C)(C)C)nc2)no1,351.17863,[M+FA]-,20.0,val,Cc1nc(C(C)(C)NC(=O)Nc2cnn(C(C)(C)C)c2)no1 +455466,O=C(Nc1n[nH]nc1C(=O)N1CCCC1)N1CCCCCC1,271.16658,[M+H-2H2O]+,20.0,val,O=C(Nc1n[nH]nc1C(=O)N1CCCC1)N1CCCCCC1 +455467,O=C(Nc1n[nH]nc1C(=O)N1CCCC1)N1CCCCCC1,271.16658,[M+H-2H2O]+,20.0,val,O=C(Nc1n[nH]nc1C(=O)N1CCCC1)N1CCCCCC1 +455468,O=C(Nc1n[nH]nc1C(=O)N1CCCC1)N1CCCCCC1,271.16658,[M+H-2H2O]+,60.0,val,O=C(Nc1n[nH]nc1C(=O)N1CCCC1)N1CCCCCC1 +455469,O=C(Nc1n[nH]nc1C(=O)N1CCCC1)N1CCCCCC1,271.16658,[M+H-2H2O]+,20.0,val,O=C(Nc1n[nH]nc1C(=O)N1CCCC1)N1CCCCCC1 +455470,O=C(Nc1n[nH]nc1C(=O)N1CCCC1)N1CCCCCC1,271.16658,[M+H-2H2O]+,45.0,val,O=C(Nc1n[nH]nc1C(=O)N1CCCC1)N1CCCCCC1 +455471,O=C(Nc1n[nH]nc1C(=O)N1CCCC1)N1CCCCCC1,271.16658,[M+H-2H2O]+,60.0,val,O=C(Nc1n[nH]nc1C(=O)N1CCCC1)N1CCCCCC1 +455472,O=C(Nc1n[nH]nc1C(=O)N1CCCC1)N1CCCCCC1,271.16658,[M+H-2H2O]+,20.0,val,O=C(Nc1n[nH]nc1C(=O)N1CCCC1)N1CCCCCC1 +455473,O=C(Nc1n[nH]nc1C(=O)N1CCCC1)N1CCCCCC1,271.16658,[M+H-2H2O]+,45.0,val,O=C(Nc1n[nH]nc1C(=O)N1CCCC1)N1CCCCCC1 +455474,O=C(Nc1n[nH]nc1C(=O)N1CCCC1)N1CCCCCC1,307.1877,[M+H]+,20.0,val,O=C(Nc1n[nH]nc1C(=O)N1CCCC1)N1CCCCCC1 +455475,O=C(Nc1n[nH]nc1C(=O)N1CCCC1)N1CCCCCC1,307.1877,[M+H]+,20.0,val,O=C(Nc1n[nH]nc1C(=O)N1CCCC1)N1CCCCCC1 +455476,O=C(Nc1n[nH]nc1C(=O)N1CCCC1)N1CCCCCC1,307.1877,[M+H]+,60.0,val,O=C(Nc1n[nH]nc1C(=O)N1CCCC1)N1CCCCCC1 +455477,O=C(Nc1n[nH]nc1C(=O)N1CCCC1)N1CCCCCC1,307.1877,[M+H]+,30.0,val,O=C(Nc1n[nH]nc1C(=O)N1CCCC1)N1CCCCCC1 +455478,O=C(Nc1n[nH]nc1C(=O)N1CCCC1)N1CCCCCC1,307.1877,[M+H]+,20.0,val,O=C(Nc1n[nH]nc1C(=O)N1CCCC1)N1CCCCCC1 +455479,CC(C(=O)NC(N)=O)N1CCCC(c2n[nH]c(C3CC3)n2)C1,307.1877,[M+H]+,20.0,val,CC(C(=O)NC(N)=O)N1CCCC(c2n[nH]c(C3CC3)n2)C1 +455480,CC(C(=O)NC(N)=O)N1CCCC(c2n[nH]c(C3CC3)n2)C1,307.1877,[M+H]+,20.0,val,CC(C(=O)NC(N)=O)N1CCCC(c2n[nH]c(C3CC3)n2)C1 +455481,CC(C(=O)NC(N)=O)N1CCCC(c2n[nH]c(C3CC3)n2)C1,307.1877,[M+H]+,30.0,val,CC(C(=O)NC(N)=O)N1CCCC(c2n[nH]c(C3CC3)n2)C1 +455482,CC(C(=O)NC(N)=O)N1CCCC(c2n[nH]c(C3CC3)n2)C1,307.1877,[M+H]+,60.0,val,CC(C(=O)NC(N)=O)N1CCCC(c2n[nH]c(C3CC3)n2)C1 +455483,CC(C(=O)NC(N)=O)N1CCCC(c2n[nH]c(C3CC3)n2)C1,307.1877,[M+H]+,15.0,val,CC(C(=O)NC(N)=O)N1CCCC(c2n[nH]c(C3CC3)n2)C1 +455484,CC(C(=O)NC(N)=O)N1CCCC(c2n[nH]c(C3CC3)n2)C1,307.1877,[M+H]+,20.0,val,CC(C(=O)NC(N)=O)N1CCCC(c2n[nH]c(C3CC3)n2)C1 +455485,CC(C(=O)NC(N)=O)N1CCCC(c2n[nH]c(C3CC3)n2)C1,307.1877,[M+H]+,60.0,val,CC(C(=O)NC(N)=O)N1CCCC(c2n[nH]c(C3CC3)n2)C1 +455486,CC(C(=O)NC(N)=O)N1CCCC(c2n[nH]c(C3CC3)n2)C1,307.1877,[M+H]+,20.0,val,CC(C(=O)NC(N)=O)N1CCCC(c2n[nH]c(C3CC3)n2)C1 +455487,Cc1nc(C(C)(C)NC(=O)Nc2cn(C(C)(C)C)nc2)no1,307.1877,[M+H]+,20.0,val,Cc1nc(C(C)(C)NC(=O)Nc2cnn(C(C)(C)C)c2)no1 +455488,Cc1nc(C(C)(C)NC(=O)Nc2cn(C(C)(C)C)nc2)no1,307.1877,[M+H]+,20.0,val,Cc1nc(C(C)(C)NC(=O)Nc2cnn(C(C)(C)C)c2)no1 +455489,Cc1nc(C(C)(C)NC(=O)Nc2cn(C(C)(C)C)nc2)no1,307.1877,[M+H]+,60.0,val,Cc1nc(C(C)(C)NC(=O)Nc2cnn(C(C)(C)C)c2)no1 +455490,Cc1nc(C(C)(C)NC(=O)Nc2cn(C(C)(C)C)nc2)no1,307.1877,[M+H]+,30.0,val,Cc1nc(C(C)(C)NC(=O)Nc2cnn(C(C)(C)C)c2)no1 +455491,Cc1nc(C(C)(C)NC(=O)Nc2cn(C(C)(C)C)nc2)no1,307.1877,[M+H]+,20.0,val,Cc1nc(C(C)(C)NC(=O)Nc2cnn(C(C)(C)C)c2)no1 +455492,CCN(CCO)c1nc(N2CCOCC2)c2cnn(C)c2n1,307.1877,[M+H]+,20.0,val,CCN(CCO)c1nc(N2CCOCC2)c2cnn(C)c2n1 +455493,CCN(CCO)c1nc(N2CCOCC2)c2cnn(C)c2n1,307.1877,[M+H]+,20.0,val,CCN(CCO)c1nc(N2CCOCC2)c2cnn(C)c2n1 +455494,CCN(CCO)c1nc(N2CCOCC2)c2cnn(C)c2n1,307.1877,[M+H]+,60.0,val,CCN(CCO)c1nc(N2CCOCC2)c2cnn(C)c2n1 +455495,CCN(CCO)c1nc(N2CCOCC2)c2cnn(C)c2n1,307.1877,[M+H]+,20.0,val,CCN(CCO)c1nc(N2CCOCC2)c2cnn(C)c2n1 +455496,CCN(CCO)c1nc(N2CCOCC2)c2cnn(C)c2n1,307.1877,[M+H]+,45.0,val,CCN(CCO)c1nc(N2CCOCC2)c2cnn(C)c2n1 +455497,CCN(CCO)c1nc(N2CCOCC2)c2cnn(C)c2n1,307.1877,[M+H]+,60.0,val,CCN(CCO)c1nc(N2CCOCC2)c2cnn(C)c2n1 +455498,CCN(CCO)c1nc(N2CCOCC2)c2cnn(C)c2n1,307.1877,[M+H]+,20.0,val,CCN(CCO)c1nc(N2CCOCC2)c2cnn(C)c2n1 +455499,CCN(CCO)c1nc(N2CCOCC2)c2cnn(C)c2n1,307.1877,[M+H]+,45.0,val,CCN(CCO)c1nc(N2CCOCC2)c2cnn(C)c2n1 +455500,O=C(NCC1CCCC(C(F)(F)F)C1)NC[C@H]1CCCO1,343.14056,[M+Cl]-,20.0,val,O=C(NCC1CCCC(C(F)(F)F)C1)NC[C@H]1CCCO1 +455501,O=C(NCC1CCCC(C(F)(F)F)C1)NC[C@H]1CCCO1,343.14056,[M+Cl]-,20.0,val,O=C(NCC1CCCC(C(F)(F)F)C1)NC[C@H]1CCCO1 +455502,O=C(NCC1CCCC(C(F)(F)F)C1)NC[C@H]1CCCO1,343.14056,[M+Cl]-,60.0,val,O=C(NCC1CCCC(C(F)(F)F)C1)NC[C@H]1CCCO1 +455503,O=C(NCC1CCCC(C(F)(F)F)C1)NC[C@H]1CCCO1,343.14056,[M+Cl]-,15.0,val,O=C(NCC1CCCC(C(F)(F)F)C1)NC[C@H]1CCCO1 +455504,O=C(NCC1CCCC(C(F)(F)F)C1)NC[C@H]1CCCO1,343.14056,[M+Cl]-,20.0,val,O=C(NCC1CCCC(C(F)(F)F)C1)NC[C@H]1CCCO1 +455505,O=C(NCC1CCCC(C(F)(F)F)C1)NC[C@H]1CCCO1,343.14056,[M+Cl]-,60.0,val,O=C(NCC1CCCC(C(F)(F)F)C1)NC[C@H]1CCCO1 +455506,O=C(NCC1CCCC(C(F)(F)F)C1)NC[C@H]1CCCO1,353.16937,[M+FA]-,20.0,val,O=C(NCC1CCCC(C(F)(F)F)C1)NC[C@H]1CCCO1 +455507,O=C(NCC1CCCC(C(F)(F)F)C1)NC[C@H]1CCCO1,353.16937,[M+FA]-,60.0,val,O=C(NCC1CCCC(C(F)(F)F)C1)NC[C@H]1CCCO1 +455508,O=C(NCC1CCCC(C(F)(F)F)C1)NC[C@H]1CCCO1,353.16937,[M+FA]-,15.0,val,O=C(NCC1CCCC(C(F)(F)F)C1)NC[C@H]1CCCO1 +455509,O=C(NCC1CCCC(C(F)(F)F)C1)NC[C@H]1CCCO1,353.16937,[M+FA]-,20.0,val,O=C(NCC1CCCC(C(F)(F)F)C1)NC[C@H]1CCCO1 +455510,O=C(NCC1CCCC(C(F)(F)F)C1)NC[C@H]1CCCO1,353.16937,[M+FA]-,60.0,val,O=C(NCC1CCCC(C(F)(F)F)C1)NC[C@H]1CCCO1 +455511,O=C(NCC1CCCC(C(F)(F)F)C1)NC[C@H]1CCCO1,353.16937,[M+FA]-,15.0,val,O=C(NCC1CCCC(C(F)(F)F)C1)NC[C@H]1CCCO1 +455512,O=C(NCC1CCCC(C(F)(F)F)C1)NC[C@H]1CCCO1,353.16937,[M+FA]-,20.0,val,O=C(NCC1CCCC(C(F)(F)F)C1)NC[C@H]1CCCO1 +455513,O=C(NCC1CCCC(C(F)(F)F)C1)NC[C@H]1CCCO1,309.17844,[M+H]+,20.0,val,O=C(NCC1CCCC(C(F)(F)F)C1)NC[C@H]1CCCO1 +455514,O=C(NCC1CCCC(C(F)(F)F)C1)NC[C@H]1CCCO1,309.17844,[M+H]+,20.0,val,O=C(NCC1CCCC(C(F)(F)F)C1)NC[C@H]1CCCO1 +455515,O=C(NCC1CCCC(C(F)(F)F)C1)NC[C@H]1CCCO1,309.17844,[M+H]+,60.0,val,O=C(NCC1CCCC(C(F)(F)F)C1)NC[C@H]1CCCO1 +455516,O=C(NCC1CCCC(C(F)(F)F)C1)NC[C@H]1CCCO1,309.17844,[M+H]+,30.0,val,O=C(NCC1CCCC(C(F)(F)F)C1)NC[C@H]1CCCO1 +455517,O=C(NCC1CCCC(C(F)(F)F)C1)NC[C@H]1CCCO1,309.17844,[M+H]+,20.0,val,O=C(NCC1CCCC(C(F)(F)F)C1)NC[C@H]1CCCO1 +455518,O=C(NCC1CCCC(C(F)(F)F)C1)NC[C@H]1CCCO1,309.17844,[M+H]+,60.0,val,O=C(NCC1CCCC(C(F)(F)F)C1)NC[C@H]1CCCO1 +455519,O=C(NCC1CCCC(C(F)(F)F)C1)NC[C@H]1CCCO1,309.17844,[M+H]+,30.0,val,O=C(NCC1CCCC(C(F)(F)F)C1)NC[C@H]1CCCO1 +455520,O=C(NCC1CCCC(C(F)(F)F)C1)NC[C@H]1CCCO1,309.17844,[M+H]+,20.0,val,O=C(NCC1CCCC(C(F)(F)F)C1)NC[C@H]1CCCO1 +455521,O=C(NCC1CCCC(C(F)(F)F)C1)NC[C@H]1CCCO1,331.16038,[M+Na]+,20.0,val,O=C(NCC1CCCC(C(F)(F)F)C1)NC[C@H]1CCCO1 +455522,O=C(NCC1CCCC(C(F)(F)F)C1)NC[C@H]1CCCO1,331.16038,[M+Na]+,30.0,val,O=C(NCC1CCCC(C(F)(F)F)C1)NC[C@H]1CCCO1 +455523,O=C(NCC1CCCC(C(F)(F)F)C1)NC[C@H]1CCCO1,331.16038,[M+Na]+,20.0,val,O=C(NCC1CCCC(C(F)(F)F)C1)NC[C@H]1CCCO1 +455524,CC(C)(C)c1cnc(NC(=O)NC2CC(O)C2(C)C)s1,296.14382,[M-H]-,20.0,val,CC(C)(C)c1cnc(NC(=O)NC2CC(O)C2(C)C)s1 +455525,CC(C)(C)c1cnc(NC(=O)NC2CC(O)C2(C)C)s1,296.14382,[M-H]-,20.0,val,CC(C)(C)c1cnc(NC(=O)NC2CC(O)C2(C)C)s1 +455526,CC(C)(C)c1cnc(NC(=O)NC2CC(O)C2(C)C)s1,296.14382,[M-H]-,60.0,val,CC(C)(C)c1cnc(NC(=O)NC2CC(O)C2(C)C)s1 +455527,CC(C)(C)c1cnc(NC(=O)NC2CC(O)C2(C)C)s1,296.14382,[M-H]-,30.0,val,CC(C)(C)c1cnc(NC(=O)NC2CC(O)C2(C)C)s1 +455528,CC(C)(C)c1cnc(NC(=O)NC2CC(O)C2(C)C)s1,296.14382,[M-H]-,20.0,val,CC(C)(C)c1cnc(NC(=O)NC2CC(O)C2(C)C)s1 +455529,CC(C)(C)c1cnc(NC(=O)NC2CC(O)C2(C)C)s1,296.14382,[M-H]-,60.0,val,CC(C)(C)c1cnc(NC(=O)NC2CC(O)C2(C)C)s1 +455530,CC(C)(C)c1cnc(NC(=O)NC2CC(O)C2(C)C)s1,296.14382,[M-H]-,30.0,val,CC(C)(C)c1cnc(NC(=O)NC2CC(O)C2(C)C)s1 +455531,CC(C)(C)c1cnc(NC(=O)NC2CC(O)C2(C)C)s1,296.14382,[M-H]-,20.0,val,CC(C)(C)c1cnc(NC(=O)NC2CC(O)C2(C)C)s1 +455532,CC(C)(C)c1cnc(NC(=O)NC2CC(O)C2(C)C)s1,332.1205,[M+Cl]-,20.0,val,CC(C)(C)c1cnc(NC(=O)NC2CC(O)C2(C)C)s1 +455533,CC(C)(C)c1cnc(NC(=O)NC2CC(O)C2(C)C)s1,332.1205,[M+Cl]-,20.0,val,CC(C)(C)c1cnc(NC(=O)NC2CC(O)C2(C)C)s1 +455534,CC(C)(C)c1cnc(NC(=O)NC2CC(O)C2(C)C)s1,332.1205,[M+Cl]-,60.0,val,CC(C)(C)c1cnc(NC(=O)NC2CC(O)C2(C)C)s1 +455535,CC(C)(C)c1cnc(NC(=O)NC2CC(O)C2(C)C)s1,332.1205,[M+Cl]-,15.0,val,CC(C)(C)c1cnc(NC(=O)NC2CC(O)C2(C)C)s1 +455536,CC(C)(C)c1cnc(NC(=O)NC2CC(O)C2(C)C)s1,332.1205,[M+Cl]-,20.0,val,CC(C)(C)c1cnc(NC(=O)NC2CC(O)C2(C)C)s1 +455537,CC(C)(C)c1cnc(NC(=O)NC2CC(O)C2(C)C)s1,342.1493,[M+FA]-,20.0,val,CC(C)(C)c1cnc(NC(=O)NC2CC(O)C2(C)C)s1 +455538,CC(C)(C)c1cnc(NC(=O)NC2CC(O)C2(C)C)s1,342.1493,[M+FA]-,20.0,val,CC(C)(C)c1cnc(NC(=O)NC2CC(O)C2(C)C)s1 +455539,CC(C)(C)c1cnc(NC(=O)NC2CC(O)C2(C)C)s1,342.1493,[M+FA]-,60.0,val,CC(C)(C)c1cnc(NC(=O)NC2CC(O)C2(C)C)s1 +455540,CC(C)(C)c1cnc(NC(=O)NC2CC(O)C2(C)C)s1,342.1493,[M+FA]-,15.0,val,CC(C)(C)c1cnc(NC(=O)NC2CC(O)C2(C)C)s1 +455541,CC(C)(C)c1cnc(NC(=O)NC2CC(O)C2(C)C)s1,342.1493,[M+FA]-,20.0,val,CC(C)(C)c1cnc(NC(=O)NC2CC(O)C2(C)C)s1 +455542,Cn1cc(CN2CCS(=O)(=O)CC2)c(C2CCCC2)n1,298.15837,[M+H]+,20.0,val,Cn1cc(CN2CCS(=O)(=O)CC2)c(C2CCCC2)n1 +455543,Cn1cc(CN2CCS(=O)(=O)CC2)c(C2CCCC2)n1,298.15837,[M+H]+,20.0,val,Cn1cc(CN2CCS(=O)(=O)CC2)c(C2CCCC2)n1 +455544,Cn1cc(CN2CCS(=O)(=O)CC2)c(C2CCCC2)n1,298.15837,[M+H]+,60.0,val,Cn1cc(CN2CCS(=O)(=O)CC2)c(C2CCCC2)n1 +455545,Cn1cc(CN2CCS(=O)(=O)CC2)c(C2CCCC2)n1,298.15837,[M+H]+,30.0,val,Cn1cc(CN2CCS(=O)(=O)CC2)c(C2CCCC2)n1 +455546,Cn1cc(CN2CCS(=O)(=O)CC2)c(C2CCCC2)n1,298.15837,[M+H]+,20.0,val,Cn1cc(CN2CCS(=O)(=O)CC2)c(C2CCCC2)n1 +455547,CC1CCN(S(=O)(=O)N(C)C(C)c2ccccn2)CC1,298.15837,[M+H]+,20.0,val,CC1CCN(S(=O)(=O)N(C)C(C)c2ccccn2)CC1 +455548,CC1CCN(S(=O)(=O)N(C)C(C)c2ccccn2)CC1,298.15837,[M+H]+,20.0,val,CC1CCN(S(=O)(=O)N(C)C(C)c2ccccn2)CC1 +455549,CC1CCN(S(=O)(=O)N(C)C(C)c2ccccn2)CC1,298.15837,[M+H]+,60.0,val,CC1CCN(S(=O)(=O)N(C)C(C)c2ccccn2)CC1 +455550,CC1CCN(S(=O)(=O)N(C)C(C)c2ccccn2)CC1,298.15837,[M+H]+,15.0,val,CC1CCN(S(=O)(=O)N(C)C(C)c2ccccn2)CC1 +455551,CC1CCN(S(=O)(=O)N(C)C(C)c2ccccn2)CC1,298.15837,[M+H]+,20.0,val,CC1CCN(S(=O)(=O)N(C)C(C)c2ccccn2)CC1 +455552,CC1CCN(S(=O)(=O)N(C)C(C)c2ccccn2)CC1,298.15837,[M+H]+,60.0,val,CC1CCN(S(=O)(=O)N(C)C(C)c2ccccn2)CC1 +455553,CC1CCN(S(=O)(=O)N(C)C(C)c2ccccn2)CC1,298.15837,[M+H]+,15.0,val,CC1CCN(S(=O)(=O)N(C)C(C)c2ccccn2)CC1 +455554,CC1CCN(S(=O)(=O)N(C)C(C)c2ccccn2)CC1,298.15837,[M+H]+,20.0,val,CC1CCN(S(=O)(=O)N(C)C(C)c2ccccn2)CC1 +455555,CCC(CC)n1nc(C)cc1C(=O)N1CC[S+]([O-])CC1,298.15837,[M+H]+,20.0,val,CCC(CC)n1nc(C)cc1C(=O)N1CC[S+]([O-])CC1 +455556,CCC(CC)n1nc(C)cc1C(=O)N1CC[S+]([O-])CC1,298.15837,[M+H]+,20.0,val,CCC(CC)n1nc(C)cc1C(=O)N1CC[S+]([O-])CC1 +455557,CCC(CC)n1nc(C)cc1C(=O)N1CC[S+]([O-])CC1,298.15837,[M+H]+,60.0,val,CCC(CC)n1nc(C)cc1C(=O)N1CC[S+]([O-])CC1 +455558,CCC(CC)n1nc(C)cc1C(=O)N1CC[S+]([O-])CC1,298.15837,[M+H]+,30.0,val,CCC(CC)n1nc(C)cc1C(=O)N1CC[S+]([O-])CC1 +455559,CCC(CC)n1nc(C)cc1C(=O)N1CC[S+]([O-])CC1,298.15837,[M+H]+,20.0,val,CCC(CC)n1nc(C)cc1C(=O)N1CC[S+]([O-])CC1 +455560,CCC(CC)n1nc(C)cc1C(=O)N1CC[S+]([O-])CC1,298.15837,[M+H]+,60.0,val,CCC(CC)n1nc(C)cc1C(=O)N1CC[S+]([O-])CC1 +455561,CCC(CC)n1nc(C)cc1C(=O)N1CC[S+]([O-])CC1,298.15837,[M+H]+,30.0,val,CCC(CC)n1nc(C)cc1C(=O)N1CC[S+]([O-])CC1 +455562,CCC(CC)n1nc(C)cc1C(=O)N1CC[S+]([O-])CC1,298.15837,[M+H]+,20.0,val,CCC(CC)n1nc(C)cc1C(=O)N1CC[S+]([O-])CC1 +455563,CC(C)(C)c1cnc(NC(=O)NC2CC(O)C2(C)C)s1,298.15837,[M+H]+,20.0,val,CC(C)(C)c1cnc(NC(=O)NC2CC(O)C2(C)C)s1 +455564,CC(C)(C)c1cnc(NC(=O)NC2CC(O)C2(C)C)s1,298.15837,[M+H]+,20.0,val,CC(C)(C)c1cnc(NC(=O)NC2CC(O)C2(C)C)s1 +455565,CC(C)(C)c1cnc(NC(=O)NC2CC(O)C2(C)C)s1,298.15837,[M+H]+,60.0,val,CC(C)(C)c1cnc(NC(=O)NC2CC(O)C2(C)C)s1 +455566,CC(C)(C)c1cnc(NC(=O)NC2CC(O)C2(C)C)s1,298.15837,[M+H]+,30.0,val,CC(C)(C)c1cnc(NC(=O)NC2CC(O)C2(C)C)s1 +455567,CC(C)(C)c1cnc(NC(=O)NC2CC(O)C2(C)C)s1,298.15837,[M+H]+,20.0,val,CC(C)(C)c1cnc(NC(=O)NC2CC(O)C2(C)C)s1 +455568,CC(C)(C)c1cnc(NC(=O)NC2CC(O)C2(C)C)s1,298.15837,[M+H]+,60.0,val,CC(C)(C)c1cnc(NC(=O)NC2CC(O)C2(C)C)s1 +455569,CC(C)(C)c1cnc(NC(=O)NC2CC(O)C2(C)C)s1,298.15837,[M+H]+,30.0,val,CC(C)(C)c1cnc(NC(=O)NC2CC(O)C2(C)C)s1 +455570,CC(C)(C)c1cnc(NC(=O)NC2CC(O)C2(C)C)s1,298.15837,[M+H]+,20.0,val,CC(C)(C)c1cnc(NC(=O)NC2CC(O)C2(C)C)s1 +455571,CCc1c(C(=O)N2CC[S+]([O-])CC2)cnn1CC(C)C,298.15837,[M+H]+,20.0,val,CCc1c(C(=O)N2CC[S+]([O-])CC2)cnn1CC(C)C +455572,CCc1c(C(=O)N2CC[S+]([O-])CC2)cnn1CC(C)C,298.15837,[M+H]+,20.0,val,CCc1c(C(=O)N2CC[S+]([O-])CC2)cnn1CC(C)C +455573,CCc1c(C(=O)N2CC[S+]([O-])CC2)cnn1CC(C)C,298.15837,[M+H]+,30.0,val,CCc1c(C(=O)N2CC[S+]([O-])CC2)cnn1CC(C)C +455574,CCc1c(C(=O)N2CC[S+]([O-])CC2)cnn1CC(C)C,298.15837,[M+H]+,60.0,val,CCc1c(C(=O)N2CC[S+]([O-])CC2)cnn1CC(C)C +455575,CCc1c(C(=O)N2CC[S+]([O-])CC2)cnn1CC(C)C,298.15837,[M+H]+,20.0,val,CCc1c(C(=O)N2CC[S+]([O-])CC2)cnn1CC(C)C +455576,CCc1c(C(=O)N2CC[S+]([O-])CC2)cnn1CC(C)C,298.15837,[M+H]+,45.0,val,CCc1c(C(=O)N2CC[S+]([O-])CC2)cnn1CC(C)C +455577,CCc1c(C(=O)N2CC[S+]([O-])CC2)cnn1CC(C)C,298.15837,[M+H]+,60.0,val,CCc1c(C(=O)N2CC[S+]([O-])CC2)cnn1CC(C)C +455578,CCc1c(C(=O)N2CC[S+]([O-])CC2)cnn1CC(C)C,298.15837,[M+H]+,20.0,val,CCc1c(C(=O)N2CC[S+]([O-])CC2)cnn1CC(C)C +455579,CC(C)C(C)NC(=O)C1CCN(C(=O)c2n[nH]nc2)CC1,292.1779,[M-H]-,20.0,val,CC(C)C(C)NC(=O)C1CCN(C(=O)c2cn[nH]n2)CC1 +455580,CC(C)C(C)NC(=O)C1CCN(C(=O)c2n[nH]nc2)CC1,292.1779,[M-H]-,20.0,val,CC(C)C(C)NC(=O)C1CCN(C(=O)c2cn[nH]n2)CC1 +455581,CC(C)C(C)NC(=O)C1CCN(C(=O)c2n[nH]nc2)CC1,292.1779,[M-H]-,60.0,val,CC(C)C(C)NC(=O)C1CCN(C(=O)c2cn[nH]n2)CC1 +455582,CC(C)C(C)NC(=O)C1CCN(C(=O)c2n[nH]nc2)CC1,292.1779,[M-H]-,45.0,val,CC(C)C(C)NC(=O)C1CCN(C(=O)c2cn[nH]n2)CC1 +455583,CC(C)C(C)NC(=O)C1CCN(C(=O)c2n[nH]nc2)CC1,292.1779,[M-H]-,60.0,val,CC(C)C(C)NC(=O)C1CCN(C(=O)c2cn[nH]n2)CC1 +455584,CC(C)C(C)NC(=O)C1CCN(C(=O)c2n[nH]nc2)CC1,292.1779,[M-H]-,45.0,val,CC(C)C(C)NC(=O)C1CCN(C(=O)c2cn[nH]n2)CC1 +455585,CC(C)C(C)NC(=O)C1CCN(C(=O)c2n[nH]nc2)CC1,292.1779,[M-H]-,20.0,val,CC(C)C(C)NC(=O)C1CCN(C(=O)c2cn[nH]n2)CC1 +455586,CC(C)C(C)NC(=O)C1CCN(C(=O)c2n[nH]nc2)CC1,292.1779,[M-H]-,20.0,val,CC(C)C(C)NC(=O)C1CCN(C(=O)c2cn[nH]n2)CC1 +455587,CC(C)C(C)NC(=O)C1CCN(C(=O)c2n[nH]nc2)CC1,292.1779,[M-H]-,60.0,val,CC(C)C(C)NC(=O)C1CCN(C(=O)c2cn[nH]n2)CC1 +455588,CC(C)C(C)NC(=O)C1CCN(C(=O)c2n[nH]nc2)CC1,292.1779,[M-H]-,20.0,val,CC(C)C(C)NC(=O)C1CCN(C(=O)c2cn[nH]n2)CC1 +455589,CC(C)C(C)NC(=O)C1CCN(C(=O)c2n[nH]nc2)CC1,292.1779,[M-H]-,45.0,val,CC(C)C(C)NC(=O)C1CCN(C(=O)c2cn[nH]n2)CC1 +455590,CC(C)C(C)NC(=O)C1CCN(C(=O)c2n[nH]nc2)CC1,292.1779,[M-H]-,60.0,val,CC(C)C(C)NC(=O)C1CCN(C(=O)c2cn[nH]n2)CC1 +455591,CC(C)C(C)NC(=O)C1CCN(C(=O)c2n[nH]nc2)CC1,292.1779,[M-H]-,20.0,val,CC(C)C(C)NC(=O)C1CCN(C(=O)c2cn[nH]n2)CC1 +455592,CC(C)C(C)NC(=O)C1CCN(C(=O)c2n[nH]nc2)CC1,292.1779,[M-H]-,45.0,val,CC(C)C(C)NC(=O)C1CCN(C(=O)c2cn[nH]n2)CC1 +455593,CC(C)C(C)NC(=O)C1CCN(C(=O)c2n[nH]nc2)CC1,294.19245,[M+H]+,20.0,val,CC(C)C(C)NC(=O)C1CCN(C(=O)c2cn[nH]n2)CC1 +455594,CC(C)C(C)NC(=O)C1CCN(C(=O)c2n[nH]nc2)CC1,294.19245,[M+H]+,20.0,val,CC(C)C(C)NC(=O)C1CCN(C(=O)c2cn[nH]n2)CC1 +455595,CC(C)C(C)NC(=O)C1CCN(C(=O)c2n[nH]nc2)CC1,294.19245,[M+H]+,60.0,val,CC(C)C(C)NC(=O)C1CCN(C(=O)c2cn[nH]n2)CC1 +455596,CC(C)C(C)NC(=O)C1CCN(C(=O)c2n[nH]nc2)CC1,294.19245,[M+H]+,30.0,val,CC(C)C(C)NC(=O)C1CCN(C(=O)c2cn[nH]n2)CC1 +455597,CC(C)C(C)NC(=O)C1CCN(C(=O)c2n[nH]nc2)CC1,294.19245,[M+H]+,20.0,val,CC(C)C(C)NC(=O)C1CCN(C(=O)c2cn[nH]n2)CC1 +455598,COCC(N)Cc1cn(Cc2coc(C(C)(C)C)n2)nn1,294.19245,[M+H]+,20.0,val,COCC(N)Cc1cn(Cc2coc(C(C)(C)C)n2)nn1 +455599,COCC(N)Cc1cn(Cc2coc(C(C)(C)C)n2)nn1,294.19245,[M+H]+,20.0,val,COCC(N)Cc1cn(Cc2coc(C(C)(C)C)n2)nn1 +455600,COCC(N)Cc1cn(Cc2coc(C(C)(C)C)n2)nn1,294.19245,[M+H]+,30.0,val,COCC(N)Cc1cn(Cc2coc(C(C)(C)C)n2)nn1 +455601,COCC(N)Cc1cn(Cc2coc(C(C)(C)C)n2)nn1,294.19245,[M+H]+,60.0,val,COCC(N)Cc1cn(Cc2coc(C(C)(C)C)n2)nn1 +455602,COCC(N)Cc1cn(Cc2coc(C(C)(C)C)n2)nn1,294.19245,[M+H]+,15.0,val,COCC(N)Cc1cn(Cc2coc(C(C)(C)C)n2)nn1 +455603,COCC(N)Cc1cn(Cc2coc(C(C)(C)C)n2)nn1,294.19245,[M+H]+,20.0,val,COCC(N)Cc1cn(Cc2coc(C(C)(C)C)n2)nn1 +455604,COCC(N)Cc1cn(Cc2coc(C(C)(C)C)n2)nn1,294.19245,[M+H]+,60.0,val,COCC(N)Cc1cn(Cc2coc(C(C)(C)C)n2)nn1 +455605,COCC(N)Cc1cn(Cc2coc(C(C)(C)C)n2)nn1,294.19245,[M+H]+,20.0,val,COCC(N)Cc1cn(Cc2coc(C(C)(C)C)n2)nn1 +455606,CO[C@H]1CCN(C(=O)Nc2nn(C3CCCCC3)cn2)C1,294.19245,[M+H]+,20.0,val,CO[C@H]1CCN(C(=O)Nc2ncn(C3CCCCC3)n2)C1 +455607,CO[C@H]1CCN(C(=O)Nc2nn(C3CCCCC3)cn2)C1,294.19245,[M+H]+,20.0,val,CO[C@H]1CCN(C(=O)Nc2ncn(C3CCCCC3)n2)C1 +455608,CO[C@H]1CCN(C(=O)Nc2nn(C3CCCCC3)cn2)C1,294.19245,[M+H]+,60.0,val,CO[C@H]1CCN(C(=O)Nc2ncn(C3CCCCC3)n2)C1 +455609,CO[C@H]1CCN(C(=O)Nc2nn(C3CCCCC3)cn2)C1,294.19245,[M+H]+,30.0,val,CO[C@H]1CCN(C(=O)Nc2ncn(C3CCCCC3)n2)C1 +455610,CO[C@H]1CCN(C(=O)Nc2nn(C3CCCCC3)cn2)C1,294.19245,[M+H]+,20.0,val,CO[C@H]1CCN(C(=O)Nc2ncn(C3CCCCC3)n2)C1 +455611,CO[C@H]1CCN(C(=O)Nc2nn(C3CCCCC3)cn2)C1,294.19245,[M+H]+,60.0,val,CO[C@H]1CCN(C(=O)Nc2ncn(C3CCCCC3)n2)C1 +455612,CO[C@H]1CCN(C(=O)Nc2nn(C3CCCCC3)cn2)C1,294.19245,[M+H]+,30.0,val,CO[C@H]1CCN(C(=O)Nc2ncn(C3CCCCC3)n2)C1 +455613,CO[C@H]1CCN(C(=O)Nc2nn(C3CCCCC3)cn2)C1,294.19245,[M+H]+,20.0,val,CO[C@H]1CCN(C(=O)Nc2ncn(C3CCCCC3)n2)C1 +455614,CO[C@H]1CCN(C(=O)Nc2nn(C3CCCCC3)cn2)C1,316.17439,[M+Na]+,45.0,val,CO[C@H]1CCN(C(=O)Nc2ncn(C3CCCCC3)n2)C1 +455615,CO[C@H]1CCN(C(=O)Nc2nn(C3CCCCC3)cn2)C1,316.17439,[M+Na]+,20.0,val,CO[C@H]1CCN(C(=O)Nc2ncn(C3CCCCC3)n2)C1 +455616,CO[C@H]1CCN(C(=O)Nc2nn(C3CCCCC3)cn2)C1,316.17439,[M+Na]+,45.0,val,CO[C@H]1CCN(C(=O)Nc2ncn(C3CCCCC3)n2)C1 +455617,CCNC(=O)CN1CCCN(C(=O)c2ccnn2C)CC1,294.19245,[M+H]+,20.0,val,CCNC(=O)CN1CCCN(C(=O)c2ccnn2C)CC1 +455618,CCNC(=O)CN1CCCN(C(=O)c2ccnn2C)CC1,294.19245,[M+H]+,20.0,val,CCNC(=O)CN1CCCN(C(=O)c2ccnn2C)CC1 +455619,CCNC(=O)CN1CCCN(C(=O)c2ccnn2C)CC1,294.19245,[M+H]+,60.0,val,CCNC(=O)CN1CCCN(C(=O)c2ccnn2C)CC1 +455620,CCNC(=O)CN1CCCN(C(=O)c2ccnn2C)CC1,294.19245,[M+H]+,30.0,val,CCNC(=O)CN1CCCN(C(=O)c2ccnn2C)CC1 +455621,CCNC(=O)CN1CCCN(C(=O)c2ccnn2C)CC1,294.19245,[M+H]+,20.0,val,CCNC(=O)CN1CCCN(C(=O)c2ccnn2C)CC1 +455622,CCNC(=O)CN1CCCN(C(=O)c2ccnn2C)CC1,294.19245,[M+H]+,60.0,val,CCNC(=O)CN1CCCN(C(=O)c2ccnn2C)CC1 +455623,CCNC(=O)CN1CCCN(C(=O)c2ccnn2C)CC1,294.19245,[M+H]+,30.0,val,CCNC(=O)CN1CCCN(C(=O)c2ccnn2C)CC1 +455624,CCNC(=O)CN1CCCN(C(=O)c2ccnn2C)CC1,294.19245,[M+H]+,20.0,val,CCNC(=O)CN1CCCN(C(=O)c2ccnn2C)CC1 +455625,CC(C)NC(=O)CN1CCN(C(=O)c2cn(C)cn2)CC1,294.19245,[M+H]+,20.0,val,CC(C)NC(=O)CN1CCN(C(=O)c2cn(C)cn2)CC1 +455626,CC(C)NC(=O)CN1CCN(C(=O)c2cn(C)cn2)CC1,294.19245,[M+H]+,20.0,val,CC(C)NC(=O)CN1CCN(C(=O)c2cn(C)cn2)CC1 +455627,CC(C)NC(=O)CN1CCN(C(=O)c2cn(C)cn2)CC1,294.19245,[M+H]+,60.0,val,CC(C)NC(=O)CN1CCN(C(=O)c2cn(C)cn2)CC1 +455628,CC(C)NC(=O)CN1CCN(C(=O)c2cn(C)cn2)CC1,294.19245,[M+H]+,30.0,val,CC(C)NC(=O)CN1CCN(C(=O)c2cn(C)cn2)CC1 +455629,CC(C)NC(=O)CN1CCN(C(=O)c2cn(C)cn2)CC1,294.19245,[M+H]+,20.0,val,CC(C)NC(=O)CN1CCN(C(=O)c2cn(C)cn2)CC1 +455630,CC(C)NC(=O)CN1CCN(C(=O)c2cn(C)cn2)CC1,294.19245,[M+H]+,60.0,val,CC(C)NC(=O)CN1CCN(C(=O)c2cn(C)cn2)CC1 +455631,CC(C)NC(=O)CN1CCN(C(=O)c2cn(C)cn2)CC1,294.19245,[M+H]+,30.0,val,CC(C)NC(=O)CN1CCN(C(=O)c2cn(C)cn2)CC1 +455632,CC(C)NC(=O)CN1CCN(C(=O)c2cn(C)cn2)CC1,294.19245,[M+H]+,20.0,val,CC(C)NC(=O)CN1CCN(C(=O)c2cn(C)cn2)CC1 +455633,CCn1ccnc1N1CCN(CC(=O)NCCOC)CC1,296.2081,[M+H]+,20.0,val,CCn1ccnc1N1CCN(CC(=O)NCCOC)CC1 +455634,CCn1ccnc1N1CCN(CC(=O)NCCOC)CC1,296.2081,[M+H]+,20.0,val,CCn1ccnc1N1CCN(CC(=O)NCCOC)CC1 +455635,CCn1ccnc1N1CCN(CC(=O)NCCOC)CC1,296.2081,[M+H]+,60.0,val,CCn1ccnc1N1CCN(CC(=O)NCCOC)CC1 +455636,CCn1ccnc1N1CCN(CC(=O)NCCOC)CC1,296.2081,[M+H]+,20.0,val,CCn1ccnc1N1CCN(CC(=O)NCCOC)CC1 +455637,CCn1ccnc1N1CCN(CC(=O)NCCOC)CC1,296.2081,[M+H]+,45.0,val,CCn1ccnc1N1CCN(CC(=O)NCCOC)CC1 +455638,CCn1ccnc1N1CCN(CC(=O)NCCOC)CC1,296.2081,[M+H]+,60.0,val,CCn1ccnc1N1CCN(CC(=O)NCCOC)CC1 +455639,CCn1ccnc1N1CCN(CC(=O)NCCOC)CC1,296.2081,[M+H]+,20.0,val,CCn1ccnc1N1CCN(CC(=O)NCCOC)CC1 +455640,CCn1ccnc1N1CCN(CC(=O)NCCOC)CC1,296.2081,[M+H]+,45.0,val,CCn1ccnc1N1CCN(CC(=O)NCCOC)CC1 +455641,CCn1ccnc1N1CCN(CC(=O)NCCOC)CC1,296.2081,[M+H]+,20.0,val,CCn1ccnc1N1CCN(CC(=O)NCCOC)CC1 +455642,CCn1ccnc1N1CCN(CC(=O)NCCOC)CC1,296.2081,[M+H]+,20.0,val,CCn1ccnc1N1CCN(CC(=O)NCCOC)CC1 +455643,CCn1ccnc1N1CCN(CC(=O)NCCOC)CC1,296.2081,[M+H]+,45.0,val,CCn1ccnc1N1CCN(CC(=O)NCCOC)CC1 +455644,CCn1ccnc1N1CCN(CC(=O)NCCOC)CC1,296.2081,[M+H]+,60.0,val,CCn1ccnc1N1CCN(CC(=O)NCCOC)CC1 +455645,CCn1ccnc1N1CCN(CC(=O)NCCOC)CC1,296.2081,[M+H]+,20.0,val,CCn1ccnc1N1CCN(CC(=O)NCCOC)CC1 +455646,CCn1ccnc1N1CCN(CC(=O)NCCOC)CC1,296.2081,[M+H]+,60.0,val,CCn1ccnc1N1CCN(CC(=O)NCCOC)CC1 +455647,CCn1ccnc1N1CCN(CC(=O)NCCOC)CC1,296.2081,[M+H]+,20.0,val,CCn1ccnc1N1CCN(CC(=O)NCCOC)CC1 +455648,CCn1ccnc1N1CCN(CC(=O)NCCOC)CC1,296.2081,[M+H]+,45.0,val,CCn1ccnc1N1CCN(CC(=O)NCCOC)CC1 +455649,CCCC1(C(=O)N2CCCC(S(C)(=O)=O)CC2)CC1,288.16279,[M+H]+,20.0,val,CCCC1(C(=O)N2CCCC(S(C)(=O)=O)CC2)CC1 +455650,CCCC1(C(=O)N2CCCC(S(C)(=O)=O)CC2)CC1,288.16279,[M+H]+,20.0,val,CCCC1(C(=O)N2CCCC(S(C)(=O)=O)CC2)CC1 +455651,CCCC1(C(=O)N2CCCC(S(C)(=O)=O)CC2)CC1,288.16279,[M+H]+,60.0,val,CCCC1(C(=O)N2CCCC(S(C)(=O)=O)CC2)CC1 +455652,CCCC1(C(=O)N2CCCC(S(C)(=O)=O)CC2)CC1,288.16279,[M+H]+,30.0,val,CCCC1(C(=O)N2CCCC(S(C)(=O)=O)CC2)CC1 +455653,CCCC1(C(=O)N2CCCC(S(C)(=O)=O)CC2)CC1,288.16279,[M+H]+,20.0,val,CCCC1(C(=O)N2CCCC(S(C)(=O)=O)CC2)CC1 +455654,CCCC1(C(=O)N2CCCC(S(C)(=O)=O)CC2)CC1,288.16279,[M+H]+,60.0,val,CCCC1(C(=O)N2CCCC(S(C)(=O)=O)CC2)CC1 +455655,CCCC1(C(=O)N2CCCC(S(C)(=O)=O)CC2)CC1,288.16279,[M+H]+,30.0,val,CCCC1(C(=O)N2CCCC(S(C)(=O)=O)CC2)CC1 +455656,CCCC1(C(=O)N2CCCC(S(C)(=O)=O)CC2)CC1,288.16279,[M+H]+,20.0,val,CCCC1(C(=O)N2CCCC(S(C)(=O)=O)CC2)CC1 +455657,CO[C@H]([C@@H](C)C(=O)O)[C@@H]1CCCN1C(=O)OC(C)(C)C,286.166,[M-H]-,20.0,val,CO[C@H]([C@@H](C)C(=O)O)[C@@H]1CCCN1C(=O)OC(C)(C)C +455658,CO[C@H]([C@@H](C)C(=O)O)[C@@H]1CCCN1C(=O)OC(C)(C)C,286.166,[M-H]-,20.0,val,CO[C@H]([C@@H](C)C(=O)O)[C@@H]1CCCN1C(=O)OC(C)(C)C +455659,CO[C@H]([C@@H](C)C(=O)O)[C@@H]1CCCN1C(=O)OC(C)(C)C,286.166,[M-H]-,60.0,val,CO[C@H]([C@@H](C)C(=O)O)[C@@H]1CCCN1C(=O)OC(C)(C)C +455660,CO[C@H]([C@@H](C)C(=O)O)[C@@H]1CCCN1C(=O)OC(C)(C)C,286.166,[M-H]-,30.0,val,CO[C@H]([C@@H](C)C(=O)O)[C@@H]1CCCN1C(=O)OC(C)(C)C +455661,CO[C@H]([C@@H](C)C(=O)O)[C@@H]1CCCN1C(=O)OC(C)(C)C,286.166,[M-H]-,20.0,val,CO[C@H]([C@@H](C)C(=O)O)[C@@H]1CCCN1C(=O)OC(C)(C)C +455662,CO[C@H]([C@@H](C)C(=O)O)[C@@H]1CCCN1C(=O)OC(C)(C)C,286.166,[M-H]-,20.0,val,CO[C@H]([C@@H](C)C(=O)O)[C@@H]1CCCN1C(=O)OC(C)(C)C +455663,CO[C@H]([C@@H](C)C(=O)O)[C@@H]1CCCN1C(=O)OC(C)(C)C,286.166,[M-H]-,30.0,val,CO[C@H]([C@@H](C)C(=O)O)[C@@H]1CCCN1C(=O)OC(C)(C)C +455664,CO[C@H]([C@@H](C)C(=O)O)[C@@H]1CCCN1C(=O)OC(C)(C)C,286.166,[M-H]-,60.0,val,CO[C@H]([C@@H](C)C(=O)O)[C@@H]1CCCN1C(=O)OC(C)(C)C +455665,COC(=O)[C@H](C)[C@@H](O)[C@@H]1CCCN1C(=O)OC(C)(C)C,288.18055,[M+H]+,20.0,val,COC(=O)[C@H](C)[C@@H](O)[C@@H]1CCCN1C(=O)OC(C)(C)C +455666,COC(=O)[C@H](C)[C@@H](O)[C@@H]1CCCN1C(=O)OC(C)(C)C,288.18055,[M+H]+,20.0,val,COC(=O)[C@H](C)[C@@H](O)[C@@H]1CCCN1C(=O)OC(C)(C)C +455667,COC(=O)[C@H](C)[C@@H](O)[C@@H]1CCCN1C(=O)OC(C)(C)C,288.18055,[M+H]+,60.0,val,COC(=O)[C@H](C)[C@@H](O)[C@@H]1CCCN1C(=O)OC(C)(C)C +455668,COC(=O)[C@H](C)[C@@H](O)[C@@H]1CCCN1C(=O)OC(C)(C)C,288.18055,[M+H]+,15.0,val,COC(=O)[C@H](C)[C@@H](O)[C@@H]1CCCN1C(=O)OC(C)(C)C +455669,COC(=O)[C@H](C)[C@@H](O)[C@@H]1CCCN1C(=O)OC(C)(C)C,288.18055,[M+H]+,20.0,val,COC(=O)[C@H](C)[C@@H](O)[C@@H]1CCCN1C(=O)OC(C)(C)C +455670,COC(=O)[C@H](C)[C@@H](O)[C@@H]1CCCN1C(=O)OC(C)(C)C,310.16249,[M+Na]+,20.0,val,COC(=O)[C@H](C)[C@@H](O)[C@@H]1CCCN1C(=O)OC(C)(C)C +455671,COC(=O)[C@H](C)[C@@H](O)[C@@H]1CCCN1C(=O)OC(C)(C)C,310.16249,[M+Na]+,20.0,val,COC(=O)[C@H](C)[C@@H](O)[C@@H]1CCCN1C(=O)OC(C)(C)C +455672,COC(=O)[C@H](C)[C@@H](O)[C@@H]1CCCN1C(=O)OC(C)(C)C,310.16249,[M+Na]+,60.0,val,COC(=O)[C@H](C)[C@@H](O)[C@@H]1CCCN1C(=O)OC(C)(C)C +455673,COC(=O)[C@H](C)[C@@H](O)[C@@H]1CCCN1C(=O)OC(C)(C)C,310.16249,[M+Na]+,30.0,val,COC(=O)[C@H](C)[C@@H](O)[C@@H]1CCCN1C(=O)OC(C)(C)C +455674,COC(=O)[C@H](C)[C@@H](O)[C@@H]1CCCN1C(=O)OC(C)(C)C,310.16249,[M+Na]+,20.0,val,COC(=O)[C@H](C)[C@@H](O)[C@@H]1CCCN1C(=O)OC(C)(C)C +455675,CO[C@H]([C@@H](C)C(=O)O)[C@@H]1CCCN1C(=O)OC(C)(C)C,288.18055,[M+H]+,30.0,val,CO[C@H]([C@@H](C)C(=O)O)[C@@H]1CCCN1C(=O)OC(C)(C)C +455676,CO[C@H]([C@@H](C)C(=O)O)[C@@H]1CCCN1C(=O)OC(C)(C)C,288.18055,[M+H]+,30.0,val,CO[C@H]([C@@H](C)C(=O)O)[C@@H]1CCCN1C(=O)OC(C)(C)C +455677,CO[C@H]([C@@H](C)C(=O)O)[C@@H]1CCCN1C(=O)OC(C)(C)C,288.18055,[M+H]+,60.0,val,CO[C@H]([C@@H](C)C(=O)O)[C@@H]1CCCN1C(=O)OC(C)(C)C +455678,CO[C@H]([C@@H](C)C(=O)O)[C@@H]1CCCN1C(=O)OC(C)(C)C,288.18055,[M+H]+,20.0,val,CO[C@H]([C@@H](C)C(=O)O)[C@@H]1CCCN1C(=O)OC(C)(C)C +455679,CO[C@H]([C@@H](C)C(=O)O)[C@@H]1CCCN1C(=O)OC(C)(C)C,288.18055,[M+H]+,30.0,val,CO[C@H]([C@@H](C)C(=O)O)[C@@H]1CCCN1C(=O)OC(C)(C)C +455680,CC(C)(C)OC(=O)C[C@H]1C[C@@H](CCN)OC(C)(C)O1,274.20128,[M+H]+,20.0,val,CC(C)(C)OC(=O)C[C@H]1C[C@@H](CCN)OC(C)(C)O1 +455681,CC(C)(C)OC(=O)C[C@H]1C[C@@H](CCN)OC(C)(C)O1,274.20128,[M+H]+,20.0,val,CC(C)(C)OC(=O)C[C@H]1C[C@@H](CCN)OC(C)(C)O1 +455682,CC(C)(C)OC(=O)C[C@H]1C[C@@H](CCN)OC(C)(C)O1,274.20128,[M+H]+,60.0,val,CC(C)(C)OC(=O)C[C@H]1C[C@@H](CCN)OC(C)(C)O1 +455683,CC(C)(C)OC(=O)C[C@H]1C[C@@H](CCN)OC(C)(C)O1,274.20128,[M+H]+,30.0,val,CC(C)(C)OC(=O)C[C@H]1C[C@@H](CCN)OC(C)(C)O1 +455684,CC(C)(C)OC(=O)C[C@H]1C[C@@H](CCN)OC(C)(C)O1,274.20128,[M+H]+,20.0,val,CC(C)(C)OC(=O)C[C@H]1C[C@@H](CCN)OC(C)(C)O1 +455685,CC(C)(C)OC(=O)C[C@H]1C[C@@H](CCN)OC(C)(C)O1,274.20128,[M+H]+,20.0,val,CC(C)(C)OC(=O)C[C@H]1C[C@@H](CCN)OC(C)(C)O1 +455686,CC(C)(C)OC(=O)C[C@H]1C[C@@H](CCN)OC(C)(C)O1,274.20128,[M+H]+,30.0,val,CC(C)(C)OC(=O)C[C@H]1C[C@@H](CCN)OC(C)(C)O1 +455687,CC(C)(C)OC(=O)C[C@H]1C[C@@H](CCN)OC(C)(C)O1,274.20128,[M+H]+,60.0,val,CC(C)(C)OC(=O)C[C@H]1C[C@@H](CCN)OC(C)(C)O1 +455688,CC(=O)NCCCCCCCCCC(C)(C)O,226.21654,[M+H-H2O]+,20.0,val,CC(=O)NCCCCCCCCCC(C)(C)O +455689,CC(=O)NCCCCCCCCCC(C)(C)O,226.21654,[M+H-H2O]+,20.0,val,CC(=O)NCCCCCCCCCC(C)(C)O +455690,CC(=O)NCCCCCCCCCC(C)(C)O,226.21654,[M+H-H2O]+,60.0,val,CC(=O)NCCCCCCCCCC(C)(C)O +455691,CC(=O)NCCCCCCCCCC(C)(C)O,226.21654,[M+H-H2O]+,30.0,val,CC(=O)NCCCCCCCCCC(C)(C)O +455692,CC(=O)NCCCCCCCCCC(C)(C)O,226.21654,[M+H-H2O]+,20.0,val,CC(=O)NCCCCCCCCCC(C)(C)O +455693,CC(=O)NCCCCCCCCCC(C)(C)O,226.21654,[M+H-H2O]+,60.0,val,CC(=O)NCCCCCCCCCC(C)(C)O +455694,CC(=O)NCCCCCCCCCC(C)(C)O,226.21654,[M+H-H2O]+,30.0,val,CC(=O)NCCCCCCCCCC(C)(C)O +455695,CC(=O)NCCCCCCCCCC(C)(C)O,226.21654,[M+H-H2O]+,20.0,val,CC(=O)NCCCCCCCCCC(C)(C)O +455696,CC(=O)NCCCCCCCCCC(C)(C)O,244.2271,[M+H]+,20.0,val,CC(=O)NCCCCCCCCCC(C)(C)O +455697,CC(=O)NCCCCCCCCCC(C)(C)O,244.2271,[M+H]+,20.0,val,CC(=O)NCCCCCCCCCC(C)(C)O +455698,CC(=O)NCCCCCCCCCC(C)(C)O,244.2271,[M+H]+,60.0,val,CC(=O)NCCCCCCCCCC(C)(C)O +455699,CC(=O)NCCCCCCCCCC(C)(C)O,244.2271,[M+H]+,15.0,val,CC(=O)NCCCCCCCCCC(C)(C)O +455700,CC(=O)NCCCCCCCCCC(C)(C)O,244.2271,[M+H]+,20.0,val,CC(=O)NCCCCCCCCCC(C)(C)O +455701,CC(=O)NCCCCCCCCCC(C)(C)O,266.20905,[M+Na]+,20.0,val,CC(=O)NCCCCCCCCCC(C)(C)O +455702,CC(=O)NCCCCCCCCCC(C)(C)O,266.20905,[M+Na]+,20.0,val,CC(=O)NCCCCCCCCCC(C)(C)O +455703,CC(=O)NCCCCCCCCCC(C)(C)O,266.20905,[M+Na]+,60.0,val,CC(=O)NCCCCCCCCCC(C)(C)O +455704,CC(=O)NCCCCCCCCCC(C)(C)O,266.20905,[M+Na]+,30.0,val,CC(=O)NCCCCCCCCCC(C)(C)O +455705,CC(=O)NCCCCCCCCCC(C)(C)O,266.20905,[M+Na]+,20.0,val,CC(=O)NCCCCCCCCCC(C)(C)O +455706,O=C(O)c1cc2c(cc1)nc(-c1cc(Cl)cc(Cl)c1)o2,305.97302,[M-H]-,20.0,val,O=C(O)c1ccc2nc(-c3cc(Cl)cc(Cl)c3)oc2c1 +455707,O=C(O)c1cc2c(cc1)nc(-c1cc(Cl)cc(Cl)c1)o2,305.97302,[M-H]-,20.0,val,O=C(O)c1ccc2nc(-c3cc(Cl)cc(Cl)c3)oc2c1 +455708,O=C(O)c1cc2c(cc1)nc(-c1cc(Cl)cc(Cl)c1)o2,305.97302,[M-H]-,30.0,val,O=C(O)c1ccc2nc(-c3cc(Cl)cc(Cl)c3)oc2c1 +455709,O=C(O)c1cc2c(cc1)nc(-c1cc(Cl)cc(Cl)c1)o2,305.97302,[M-H]-,20.0,val,O=C(O)c1ccc2nc(-c3cc(Cl)cc(Cl)c3)oc2c1 +455710,O=C(O)c1cc2c(cc1)nc(-c1cc(Cl)cc(Cl)c1)o2,305.97302,[M-H]-,30.0,val,O=C(O)c1ccc2nc(-c3cc(Cl)cc(Cl)c3)oc2c1 +455711,O=C(O)c1cc2c(cc1)nc(-c1cc(Cl)cc(Cl)c1)o2,305.97302,[M-H]-,20.0,val,O=C(O)c1ccc2nc(-c3cc(Cl)cc(Cl)c3)oc2c1 +455712,O=C(O)c1cc2c(cc1)nc(-c1cc(Cl)cc(Cl)c1)o2,305.97302,[M-H]-,30.0,val,O=C(O)c1ccc2nc(-c3cc(Cl)cc(Cl)c3)oc2c1 +455713,O=C(O)c1cc2c(cc1)nc(-c1cc(Cl)cc(Cl)c1)o2,305.97302,[M-H]-,30.0,val,O=C(O)c1ccc2nc(-c3cc(Cl)cc(Cl)c3)oc2c1 +455714,O=C(O)c1cc2c(cc1)nc(-c1cc(Cl)cc(Cl)c1)o2,305.97302,[M-H]-,20.0,val,O=C(O)c1ccc2nc(-c3cc(Cl)cc(Cl)c3)oc2c1 +455715,O=C(O)c1cc2c(cc1)nc(-c1cc(Cl)cc(Cl)c1)o2,305.97302,[M-H]-,30.0,val,O=C(O)c1ccc2nc(-c3cc(Cl)cc(Cl)c3)oc2c1 +455716,O=C(O)c1cc2c(cc1)nc(-c1cc(Cl)cc(Cl)c1)o2,305.97302,[M-H]-,20.0,val,O=C(O)c1ccc2nc(-c3cc(Cl)cc(Cl)c3)oc2c1 +455717,O=C(O)c1cc2c(cc1)nc(-c1cc(Cl)cc(Cl)c1)o2,305.97302,[M-H]-,30.0,val,O=C(O)c1ccc2nc(-c3cc(Cl)cc(Cl)c3)oc2c1 +455718,O=C(O)c1cc2c(cc1)nc(-c1cc(Cl)cc(Cl)c1)o2,305.97302,[M-H]-,20.0,val,O=C(O)c1ccc2nc(-c3cc(Cl)cc(Cl)c3)oc2c1 +455719,O=C(O)c1cc2c(cc1)nc(-c1cc(Cl)cc(Cl)c1)o2,305.97302,[M-H]-,20.0,val,O=C(O)c1ccc2nc(-c3cc(Cl)cc(Cl)c3)oc2c1 +455720,O=C(O)c1cc2c(cc1)nc(-c1cc(Cl)cc(Cl)c1)o2,305.97302,[M-H]-,30.0,val,O=C(O)c1ccc2nc(-c3cc(Cl)cc(Cl)c3)oc2c1 +455721,O=C(O)c1cc2c(cc1)nc(-c1cc(Cl)cc(Cl)c1)o2,305.97302,[M-H]-,20.0,val,O=C(O)c1ccc2nc(-c3cc(Cl)cc(Cl)c3)oc2c1 +455722,O=C(O)c1cc2c(cc1)nc(-c1cc(Cl)cc(Cl)c1)o2,305.97302,[M-H]-,20.0,val,O=C(O)c1ccc2nc(-c3cc(Cl)cc(Cl)c3)oc2c1 +455723,O=C(O)c1cc2c(cc1)nc(-c1cc(Cl)cc(Cl)c1)o2,305.97302,[M-H]-,20.0,val,O=C(O)c1ccc2nc(-c3cc(Cl)cc(Cl)c3)oc2c1 +455724,O=C(O)c1cc2c(cc1)nc(-c1cc(Cl)cc(Cl)c1)o2,305.97302,[M-H]-,30.0,val,O=C(O)c1ccc2nc(-c3cc(Cl)cc(Cl)c3)oc2c1 +455725,O=C(O)c1cc2c(cc1)nc(-c1cc(Cl)cc(Cl)c1)o2,305.97302,[M-H]-,20.0,val,O=C(O)c1ccc2nc(-c3cc(Cl)cc(Cl)c3)oc2c1 +455726,O=C(O)c1cc2c(cc1)nc(-c1cc(Cl)cc(Cl)c1)o2,305.97302,[M-H]-,30.0,val,O=C(O)c1ccc2nc(-c3cc(Cl)cc(Cl)c3)oc2c1 +455727,O=C(O)c1cc2c(cc1)nc(-c1cc(Cl)cc(Cl)c1)o2,305.97302,[M-H]-,20.0,val,O=C(O)c1ccc2nc(-c3cc(Cl)cc(Cl)c3)oc2c1 +455728,O=C(O)c1ccc(-c2nc3cc(Cl)cc(Cl)c3o2)cc1,305.97302,[M-H]-,20.0,val,O=C(O)c1ccc(-c2nc3cc(Cl)cc(Cl)c3o2)cc1 +455729,O=C(O)c1ccc(-c2nc3cc(Cl)cc(Cl)c3o2)cc1,305.97302,[M-H]-,20.0,val,O=C(O)c1ccc(-c2nc3cc(Cl)cc(Cl)c3o2)cc1 +455730,O=C(O)c1ccc(-c2nc3cc(Cl)cc(Cl)c3o2)cc1,305.97302,[M-H]-,60.0,val,O=C(O)c1ccc(-c2nc3cc(Cl)cc(Cl)c3o2)cc1 +455731,O=C(O)c1ccc(-c2nc3cc(Cl)cc(Cl)c3o2)cc1,305.97302,[M-H]-,30.0,val,O=C(O)c1ccc(-c2nc3cc(Cl)cc(Cl)c3o2)cc1 +455732,O=C(O)c1ccc(-c2nc3cc(Cl)cc(Cl)c3o2)cc1,305.97302,[M-H]-,20.0,val,O=C(O)c1ccc(-c2nc3cc(Cl)cc(Cl)c3o2)cc1 +455733,O=C(O)c1cc2c(cc1)nc(-c1ccccc1Br)s2,331.93864,[M-H]-,20.0,val,O=C(O)c1ccc2nc(-c3ccccc3Br)sc2c1 +455734,O=C(O)c1cc2c(cc1)nc(-c1ccccc1Br)s2,331.93864,[M-H]-,20.0,val,O=C(O)c1ccc2nc(-c3ccccc3Br)sc2c1 +455735,O=C(O)c1cc2c(cc1)nc(-c1ccccc1Br)s2,331.93864,[M-H]-,60.0,val,O=C(O)c1ccc2nc(-c3ccccc3Br)sc2c1 +455736,O=C(O)c1cc2c(cc1)nc(-c1ccccc1Br)s2,331.93864,[M-H]-,30.0,val,O=C(O)c1ccc2nc(-c3ccccc3Br)sc2c1 +455737,O=C(O)c1cc2c(cc1)nc(-c1ccccc1Br)s2,331.93864,[M-H]-,20.0,val,O=C(O)c1ccc2nc(-c3ccccc3Br)sc2c1 +455738,O=C(O)c1cc2c(cc1)nc(-c1ccccc1Br)s2,333.95319,[M+H]+,20.0,val,O=C(O)c1ccc2nc(-c3ccccc3Br)sc2c1 +455739,O=C(O)c1cc2c(cc1)nc(-c1ccccc1Br)s2,333.95319,[M+H]+,20.0,val,O=C(O)c1ccc2nc(-c3ccccc3Br)sc2c1 +455740,O=C(O)c1cc2c(cc1)nc(-c1ccccc1Br)s2,333.95319,[M+H]+,60.0,val,O=C(O)c1ccc2nc(-c3ccccc3Br)sc2c1 +455741,O=C(O)c1cc2c(cc1)nc(-c1ccccc1Br)s2,333.95319,[M+H]+,20.0,val,O=C(O)c1ccc2nc(-c3ccccc3Br)sc2c1 +455742,O=C(O)c1cc2c(cc1)nc(-c1ccccc1Br)s2,333.95319,[M+H]+,60.0,val,O=C(O)c1ccc2nc(-c3ccccc3Br)sc2c1 +455743,O=C1c2c(cc(O)cc2)C(=O)c2c1cc(O)cc2,239.03498,[M-H]-,20.0,val,O=C1c2ccc(O)cc2C(=O)c2ccc(O)cc21 +455744,O=C1c2c(cc(O)cc2)C(=O)c2c1cc(O)cc2,239.03498,[M-H]-,20.0,val,O=C1c2ccc(O)cc2C(=O)c2ccc(O)cc21 +455745,O=C1c2c(cc(O)cc2)C(=O)c2c1cc(O)cc2,239.03498,[M-H]-,60.0,val,O=C1c2ccc(O)cc2C(=O)c2ccc(O)cc21 +455746,O=C1c2c(cc(O)cc2)C(=O)c2c1cc(O)cc2,239.03498,[M-H]-,20.0,val,O=C1c2ccc(O)cc2C(=O)c2ccc(O)cc21 +455747,O=C1c2c(cc(O)cc2)C(=O)c2c1cc(O)cc2,239.03498,[M-H]-,60.0,val,O=C1c2ccc(O)cc2C(=O)c2ccc(O)cc21 +455748,O=C1c2c(cc(O)cc2)C(=O)c2c1cc(O)cc2,239.03498,[M-H]-,20.0,val,O=C1c2ccc(O)cc2C(=O)c2ccc(O)cc21 +455749,O=C1c2ccccc2C(=O)c2c1ccc(O)c2O,239.03498,[M-H]-,20.0,val,O=C1c2ccccc2C(=O)c2c1ccc(O)c2O +455750,O=C1c2ccccc2C(=O)c2c1ccc(O)c2O,239.03498,[M-H]-,20.0,val,O=C1c2ccccc2C(=O)c2c1ccc(O)c2O +455751,O=C1c2ccccc2C(=O)c2c1ccc(O)c2O,239.03498,[M-H]-,60.0,val,O=C1c2ccccc2C(=O)c2c1ccc(O)c2O +455752,O=C1c2ccccc2C(=O)c2c1ccc(O)c2O,239.03498,[M-H]-,20.0,val,O=C1c2ccccc2C(=O)c2c1ccc(O)c2O +455753,O=C1c2ccccc2C(=O)c2c1ccc(O)c2O,239.03498,[M-H]-,60.0,val,O=C1c2ccccc2C(=O)c2c1ccc(O)c2O +455754,O=C1c2c(cc(O)cc2)C(=O)c2c1cc(O)cc2,239.03498,[M-H]-,20.0,val,O=C1c2ccc(O)cc2C(=O)c2ccc(O)cc21 +455755,O=C1c2c(cc(O)cc2)C(=O)c2c1cc(O)cc2,239.03498,[M-H]-,20.0,val,O=C1c2ccc(O)cc2C(=O)c2ccc(O)cc21 +455756,O=C1c2c(cc(O)cc2)C(=O)c2c1cc(O)cc2,239.03498,[M-H]-,60.0,val,O=C1c2ccc(O)cc2C(=O)c2ccc(O)cc21 +455757,O=C1c2c(cc(O)cc2)C(=O)c2c1cc(O)cc2,239.03498,[M-H]-,20.0,val,O=C1c2ccc(O)cc2C(=O)c2ccc(O)cc21 +455758,O=C1c2c(cc(O)cc2)C(=O)c2c1cc(O)cc2,239.03498,[M-H]-,60.0,val,O=C1c2ccc(O)cc2C(=O)c2ccc(O)cc21 +455759,O=C1c2c(cc(O)cc2)C(=O)c2c1cc(O)cc2,239.03498,[M-H]-,20.0,val,O=C1c2ccc(O)cc2C(=O)c2ccc(O)cc21 +455760,O=C1c2c(C(=O)c3c1cccc3O)c(O)ccc2,285.04046,[M+FA]-,20.0,val,O=C1c2cccc(O)c2C(=O)c2c(O)cccc21 +455761,O=C1c2c(C(=O)c3c1cccc3O)c(O)ccc2,285.04046,[M+FA]-,60.0,val,O=C1c2cccc(O)c2C(=O)c2c(O)cccc21 +455762,O=C1c2ccccc2C(=O)c2c(O)cc(O)cc21,239.03498,[M-H]-,20.0,val,O=C1c2ccccc2C(=O)c2c(O)cc(O)cc21 +455763,O=C1c2ccccc2C(=O)c2c(O)cc(O)cc21,239.03498,[M-H]-,20.0,val,O=C1c2ccccc2C(=O)c2c(O)cc(O)cc21 +455764,O=C1c2ccccc2C(=O)c2c(O)cc(O)cc21,239.03498,[M-H]-,60.0,val,O=C1c2ccccc2C(=O)c2c(O)cc(O)cc21 +455765,O=C1c2ccccc2C(=O)c2c(O)cc(O)cc21,239.03498,[M-H]-,20.0,val,O=C1c2ccccc2C(=O)c2c(O)cc(O)cc21 +455766,O=C1c2ccccc2C(=O)c2c(O)cc(O)cc21,239.03498,[M-H]-,20.0,val,O=C1c2ccccc2C(=O)c2c(O)cc(O)cc21 +455767,O=C1c2ccccc2C(=O)c2c(O)cc(O)cc21,239.03498,[M-H]-,60.0,val,O=C1c2ccccc2C(=O)c2c(O)cc(O)cc21 +455768,O=C1c2ccccc2C(=O)c2c(O)c(O)c(S(=O)(=O)O)cc12,318.9918,[M-H]-,20.0,val,O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)O)c(O)c2O +455769,O=C1c2ccccc2C(=O)c2c(O)c(O)c(S(=O)(=O)O)cc12,318.9918,[M-H]-,20.0,val,O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)O)c(O)c2O +455770,O=C1c2ccccc2C(=O)c2c(O)c(O)c(S(=O)(=O)O)cc12,318.9918,[M-H]-,60.0,val,O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)O)c(O)c2O +455771,O=C1c2ccccc2C(=O)c2c(O)c(O)c(S(=O)(=O)O)cc12,318.9918,[M-H]-,20.0,val,O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)O)c(O)c2O +455772,O=C1c2ccccc2C(=O)c2c(O)c(O)c(S(=O)(=O)O)cc12,318.9918,[M-H]-,45.0,val,O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)O)c(O)c2O +455773,O=C(Nc1cccn2ncnc12)c1ccccc1C(F)(F)F,307.08012,[M+H]+,20.0,val,O=C(Nc1cccn2ncnc12)c1ccccc1C(F)(F)F +455774,O=C(Nc1cccn2ncnc12)c1ccccc1C(F)(F)F,307.08012,[M+H]+,20.0,val,O=C(Nc1cccn2ncnc12)c1ccccc1C(F)(F)F +455775,O=C(Nc1cccn2ncnc12)c1ccccc1C(F)(F)F,307.08012,[M+H]+,60.0,val,O=C(Nc1cccn2ncnc12)c1ccccc1C(F)(F)F +455776,O=C(Nc1cccn2ncnc12)c1ccccc1C(F)(F)F,307.08012,[M+H]+,30.0,val,O=C(Nc1cccn2ncnc12)c1ccccc1C(F)(F)F +455777,O=C(Nc1cccn2ncnc12)c1ccccc1C(F)(F)F,307.08012,[M+H]+,20.0,val,O=C(Nc1cccn2ncnc12)c1ccccc1C(F)(F)F +455778,O=C(Nc1cccn2ncnc12)c1ccccc1C(F)(F)F,307.08012,[M+H]+,30.0,val,O=C(Nc1cccn2ncnc12)c1ccccc1C(F)(F)F +455779,O=C(Nc1cccn2ncnc12)c1ccccc1C(F)(F)F,307.08012,[M+H]+,20.0,val,O=C(Nc1cccn2ncnc12)c1ccccc1C(F)(F)F +455780,O=C(Nc1cccn2ncnc12)c1ccccc1C(F)(F)F,307.08012,[M+H]+,60.0,val,O=C(Nc1cccn2ncnc12)c1ccccc1C(F)(F)F +455781,O=C(Nc1cccn2cnnc12)c1cccc(C(F)(F)F)c1,307.08012,[M+H]+,20.0,val,O=C(Nc1cccn2cnnc12)c1cccc(C(F)(F)F)c1 +455782,O=C(Nc1cccn2cnnc12)c1cccc(C(F)(F)F)c1,307.08012,[M+H]+,20.0,val,O=C(Nc1cccn2cnnc12)c1cccc(C(F)(F)F)c1 +455783,O=C(Nc1cccn2cnnc12)c1cccc(C(F)(F)F)c1,307.08012,[M+H]+,30.0,val,O=C(Nc1cccn2cnnc12)c1cccc(C(F)(F)F)c1 +455784,O=C(Nc1cccn2cnnc12)c1cccc(C(F)(F)F)c1,307.08012,[M+H]+,60.0,val,O=C(Nc1cccn2cnnc12)c1cccc(C(F)(F)F)c1 +455785,O=C(Nc1cccn2cnnc12)c1cccc(C(F)(F)F)c1,307.08012,[M+H]+,20.0,val,O=C(Nc1cccn2cnnc12)c1cccc(C(F)(F)F)c1 +455786,O=C(Nc1cccn2cnnc12)c1cccc(C(F)(F)F)c1,307.08012,[M+H]+,45.0,val,O=C(Nc1cccn2cnnc12)c1cccc(C(F)(F)F)c1 +455787,O=C(Nc1cccn2cnnc12)c1cccc(C(F)(F)F)c1,307.08012,[M+H]+,20.0,val,O=C(Nc1cccn2cnnc12)c1cccc(C(F)(F)F)c1 +455788,O=C(Nc1cccn2cnnc12)c1cccc(C(F)(F)F)c1,307.08012,[M+H]+,60.0,val,O=C(Nc1cccn2cnnc12)c1cccc(C(F)(F)F)c1 +455789,O=C(Cc1ccc(F)cc1)Nc1nc2c(Cl)cccc2s1,319.01136,[M-H]-,20.0,val,O=C(Cc1ccc(F)cc1)Nc1nc2c(Cl)cccc2s1 +455790,O=C(Cc1ccc(F)cc1)Nc1nc2c(Cl)cccc2s1,319.01136,[M-H]-,20.0,val,O=C(Cc1ccc(F)cc1)Nc1nc2c(Cl)cccc2s1 +455791,O=C(Cc1ccc(F)cc1)Nc1nc2c(Cl)cccc2s1,319.01136,[M-H]-,60.0,val,O=C(Cc1ccc(F)cc1)Nc1nc2c(Cl)cccc2s1 +455792,O=C(Cc1ccc(F)cc1)Nc1nc2c(Cl)cccc2s1,319.01136,[M-H]-,30.0,val,O=C(Cc1ccc(F)cc1)Nc1nc2c(Cl)cccc2s1 +455793,O=C(Cc1ccc(F)cc1)Nc1nc2c(Cl)cccc2s1,319.01136,[M-H]-,20.0,val,O=C(Cc1ccc(F)cc1)Nc1nc2c(Cl)cccc2s1 +455794,O=C(Cc1ccc(F)cc1)Nc1nc2c(Cl)cccc2s1,319.01136,[M-H]-,30.0,val,O=C(Cc1ccc(F)cc1)Nc1nc2c(Cl)cccc2s1 +455795,O=C(Cc1ccc(F)cc1)Nc1nc2c(Cl)cccc2s1,319.01136,[M-H]-,20.0,val,O=C(Cc1ccc(F)cc1)Nc1nc2c(Cl)cccc2s1 +455796,O=C(Cc1ccc(F)cc1)Nc1nc2c(Cl)cccc2s1,319.01136,[M-H]-,60.0,val,O=C(Cc1ccc(F)cc1)Nc1nc2c(Cl)cccc2s1 +455797,Fc1cccc(Cl)c1CSc1nnc(-c2ccccc2)o1,321.02592,[M+H]+,20.0,val,Fc1cccc(Cl)c1CSc1nnc(-c2ccccc2)o1 +455798,Fc1cccc(Cl)c1CSc1nnc(-c2ccccc2)o1,321.02592,[M+H]+,20.0,val,Fc1cccc(Cl)c1CSc1nnc(-c2ccccc2)o1 +455799,Fc1cccc(Cl)c1CSc1nnc(-c2ccccc2)o1,321.02592,[M+H]+,60.0,val,Fc1cccc(Cl)c1CSc1nnc(-c2ccccc2)o1 +455800,Fc1cccc(Cl)c1CSc1nnc(-c2ccccc2)o1,321.02592,[M+H]+,30.0,val,Fc1cccc(Cl)c1CSc1nnc(-c2ccccc2)o1 +455801,Fc1cccc(Cl)c1CSc1nnc(-c2ccccc2)o1,321.02592,[M+H]+,20.0,val,Fc1cccc(Cl)c1CSc1nnc(-c2ccccc2)o1 +455802,Fc1cccc(Cl)c1CSc1nnc(-c2ccccc2)o1,321.02592,[M+H]+,60.0,val,Fc1cccc(Cl)c1CSc1nnc(-c2ccccc2)o1 +455803,Fc1cccc(Cl)c1CSc1nnc(-c2ccccc2)o1,321.02592,[M+H]+,20.0,val,Fc1cccc(Cl)c1CSc1nnc(-c2ccccc2)o1 +455804,Fc1cccc(Cl)c1CSc1nnc(-c2ccccc2)o1,321.02592,[M+H]+,30.0,val,Fc1cccc(Cl)c1CSc1nnc(-c2ccccc2)o1 +455805,O=C(NCc1cccnc1)c1sc2cc(F)ccc2c1Cl,321.02592,[M+H]+,20.0,val,O=C(NCc1cccnc1)c1sc2cc(F)ccc2c1Cl +455806,O=C(NCc1cccnc1)c1sc2cc(F)ccc2c1Cl,321.02592,[M+H]+,20.0,val,O=C(NCc1cccnc1)c1sc2cc(F)ccc2c1Cl +455807,O=C(NCc1cccnc1)c1sc2cc(F)ccc2c1Cl,321.02592,[M+H]+,45.0,val,O=C(NCc1cccnc1)c1sc2cc(F)ccc2c1Cl +455808,O=C(NCc1cccnc1)c1sc2cc(F)ccc2c1Cl,321.02592,[M+H]+,60.0,val,O=C(NCc1cccnc1)c1sc2cc(F)ccc2c1Cl +455809,O=C(NCc1cccnc1)c1sc2cc(F)ccc2c1Cl,321.02592,[M+H]+,20.0,val,O=C(NCc1cccnc1)c1sc2cc(F)ccc2c1Cl +455810,O=C(Cc1ccc(F)cc1)Nc1nc2c(Cl)cccc2s1,321.02592,[M+H]+,20.0,val,O=C(Cc1ccc(F)cc1)Nc1nc2c(Cl)cccc2s1 +455811,O=C(Cc1ccc(F)cc1)Nc1nc2c(Cl)cccc2s1,321.02592,[M+H]+,20.0,val,O=C(Cc1ccc(F)cc1)Nc1nc2c(Cl)cccc2s1 +455812,O=C(Cc1ccc(F)cc1)Nc1nc2c(Cl)cccc2s1,321.02592,[M+H]+,60.0,val,O=C(Cc1ccc(F)cc1)Nc1nc2c(Cl)cccc2s1 +455813,O=C(Cc1ccc(F)cc1)Nc1nc2c(Cl)cccc2s1,321.02592,[M+H]+,30.0,val,O=C(Cc1ccc(F)cc1)Nc1nc2c(Cl)cccc2s1 +455814,O=C(Cc1ccc(F)cc1)Nc1nc2c(Cl)cccc2s1,321.02592,[M+H]+,20.0,val,O=C(Cc1ccc(F)cc1)Nc1nc2c(Cl)cccc2s1 +455815,O=C(Cc1ccc(F)cc1)Nc1nc2c(Cl)cccc2s1,321.02592,[M+H]+,30.0,val,O=C(Cc1ccc(F)cc1)Nc1nc2c(Cl)cccc2s1 +455816,O=C(Cc1ccc(F)cc1)Nc1nc2c(Cl)cccc2s1,321.02592,[M+H]+,60.0,val,O=C(Cc1ccc(F)cc1)Nc1nc2c(Cl)cccc2s1 +455817,O=C(Cc1ccc(F)cc1)Nc1nc2c(Cl)cccc2s1,321.02592,[M+H]+,20.0,val,O=C(Cc1ccc(F)cc1)Nc1nc2c(Cl)cccc2s1 +455818,O=c1nc(SCc2cccc3nsnc23)[nH]c2ccccc12,325.02233,[M-H]-,20.0,val,O=c1nc(SCc2cccc3nsnc23)[nH]c2ccccc12 +455819,O=c1nc(SCc2cccc3nsnc23)[nH]c2ccccc12,325.02233,[M-H]-,20.0,val,O=c1nc(SCc2cccc3nsnc23)[nH]c2ccccc12 +455820,O=c1nc(SCc2cccc3nsnc23)[nH]c2ccccc12,325.02233,[M-H]-,60.0,val,O=c1nc(SCc2cccc3nsnc23)[nH]c2ccccc12 +455821,O=c1nc(SCc2cccc3nsnc23)[nH]c2ccccc12,325.02233,[M-H]-,30.0,val,O=c1nc(SCc2cccc3nsnc23)[nH]c2ccccc12 +455822,O=c1nc(SCc2cccc3nsnc23)[nH]c2ccccc12,325.02233,[M-H]-,20.0,val,O=c1nc(SCc2cccc3nsnc23)[nH]c2ccccc12 +455823,O=c1nc(SCc2cccc3nsnc23)[nH]c2ccccc12,325.02233,[M-H]-,60.0,val,O=c1nc(SCc2cccc3nsnc23)[nH]c2ccccc12 +455824,O=c1nc(SCc2cccc3nsnc23)[nH]c2ccccc12,325.02233,[M-H]-,30.0,val,O=c1nc(SCc2cccc3nsnc23)[nH]c2ccccc12 +455825,O=c1nc(SCc2cccc3nsnc23)[nH]c2ccccc12,325.02233,[M-H]-,20.0,val,O=c1nc(SCc2cccc3nsnc23)[nH]c2ccccc12 +455826,Cc1ccc(-c2nnc3sc(-c4cccs4)nn3c2=O)cc1,327.03688,[M+H]+,20.0,val,Cc1ccc(-c2nnc3sc(-c4cccs4)nn3c2=O)cc1 +455827,Cc1ccc(-c2nnc3sc(-c4cccs4)nn3c2=O)cc1,327.03688,[M+H]+,20.0,val,Cc1ccc(-c2nnc3sc(-c4cccs4)nn3c2=O)cc1 +455828,Cc1ccc(-c2nnc3sc(-c4cccs4)nn3c2=O)cc1,327.03688,[M+H]+,60.0,val,Cc1ccc(-c2nnc3sc(-c4cccs4)nn3c2=O)cc1 +455829,Cc1ccc(-c2nnc3sc(-c4cccs4)nn3c2=O)cc1,327.03688,[M+H]+,20.0,val,Cc1ccc(-c2nnc3sc(-c4cccs4)nn3c2=O)cc1 +455830,Cc1ccc(-c2nnc3sc(-c4cccs4)nn3c2=O)cc1,327.03688,[M+H]+,45.0,val,Cc1ccc(-c2nnc3sc(-c4cccs4)nn3c2=O)cc1 +455831,O=c1nc(SCc2cccc3nsnc23)[nH]c2ccccc12,327.03688,[M+H]+,20.0,val,O=c1nc(SCc2cccc3nsnc23)[nH]c2ccccc12 +455832,O=c1nc(SCc2cccc3nsnc23)[nH]c2ccccc12,327.03688,[M+H]+,20.0,val,O=c1nc(SCc2cccc3nsnc23)[nH]c2ccccc12 +455833,O=c1nc(SCc2cccc3nsnc23)[nH]c2ccccc12,327.03688,[M+H]+,60.0,val,O=c1nc(SCc2cccc3nsnc23)[nH]c2ccccc12 +455834,O=c1nc(SCc2cccc3nsnc23)[nH]c2ccccc12,327.03688,[M+H]+,30.0,val,O=c1nc(SCc2cccc3nsnc23)[nH]c2ccccc12 +455835,O=c1nc(SCc2cccc3nsnc23)[nH]c2ccccc12,327.03688,[M+H]+,20.0,val,O=c1nc(SCc2cccc3nsnc23)[nH]c2ccccc12 +455836,O=c1nc(SCc2cccc3nsnc23)[nH]c2ccccc12,325.02233,[M-H]-,20.0,val,O=c1nc(SCc2cccc3nsnc23)[nH]c2ccccc12 +455837,O=c1nc(SCc2cccc3nsnc23)[nH]c2ccccc12,325.02233,[M-H]-,20.0,val,O=c1nc(SCc2cccc3nsnc23)[nH]c2ccccc12 +455838,O=c1nc(SCc2cccc3nsnc23)[nH]c2ccccc12,325.02233,[M-H]-,60.0,val,O=c1nc(SCc2cccc3nsnc23)[nH]c2ccccc12 +455839,O=c1nc(SCc2cccc3nsnc23)[nH]c2ccccc12,325.02233,[M-H]-,30.0,val,O=c1nc(SCc2cccc3nsnc23)[nH]c2ccccc12 +455840,O=c1nc(SCc2cccc3nsnc23)[nH]c2ccccc12,325.02233,[M-H]-,20.0,val,O=c1nc(SCc2cccc3nsnc23)[nH]c2ccccc12 +455841,O=c1nc(SCc2cccc3nsnc23)[nH]c2ccccc12,327.03688,[M+H]+,20.0,val,O=c1nc(SCc2cccc3nsnc23)[nH]c2ccccc12 +455842,O=c1nc(SCc2cccc3nsnc23)[nH]c2ccccc12,327.03688,[M+H]+,20.0,val,O=c1nc(SCc2cccc3nsnc23)[nH]c2ccccc12 +455843,O=c1nc(SCc2cccc3nsnc23)[nH]c2ccccc12,327.03688,[M+H]+,60.0,val,O=c1nc(SCc2cccc3nsnc23)[nH]c2ccccc12 +455844,O=c1nc(SCc2cccc3nsnc23)[nH]c2ccccc12,327.03688,[M+H]+,30.0,val,O=c1nc(SCc2cccc3nsnc23)[nH]c2ccccc12 +455845,O=c1nc(SCc2cccc3nsnc23)[nH]c2ccccc12,327.03688,[M+H]+,20.0,val,O=c1nc(SCc2cccc3nsnc23)[nH]c2ccccc12 +455846,O=c1nc(SCc2cccc3nsnc23)[nH]c2ccccc12,327.03688,[M+H]+,60.0,val,O=c1nc(SCc2cccc3nsnc23)[nH]c2ccccc12 +455847,O=c1nc(SCc2cccc3nsnc23)[nH]c2ccccc12,327.03688,[M+H]+,30.0,val,O=c1nc(SCc2cccc3nsnc23)[nH]c2ccccc12 +455848,O=c1nc(SCc2cccc3nsnc23)[nH]c2ccccc12,327.03688,[M+H]+,20.0,val,O=c1nc(SCc2cccc3nsnc23)[nH]c2ccccc12 +455849,Cc1ccc(-c2nnc3sc(-c4cccs4)nn3c2=O)cc1,327.03688,[M+H]+,20.0,val,Cc1ccc(-c2nnc3sc(-c4cccs4)nn3c2=O)cc1 +455850,Cc1ccc(-c2nnc3sc(-c4cccs4)nn3c2=O)cc1,327.03688,[M+H]+,20.0,val,Cc1ccc(-c2nnc3sc(-c4cccs4)nn3c2=O)cc1 +455851,Cc1ccc(-c2nnc3sc(-c4cccs4)nn3c2=O)cc1,327.03688,[M+H]+,45.0,val,Cc1ccc(-c2nnc3sc(-c4cccs4)nn3c2=O)cc1 +455852,Cc1ccc(-c2nnc3sc(-c4cccs4)nn3c2=O)cc1,327.03688,[M+H]+,60.0,val,Cc1ccc(-c2nnc3sc(-c4cccs4)nn3c2=O)cc1 +455853,Cc1ccc(-c2nnc3sc(-c4cccs4)nn3c2=O)cc1,327.03688,[M+H]+,20.0,val,Cc1ccc(-c2nnc3sc(-c4cccs4)nn3c2=O)cc1 +455854,Cc1cc(Sc2ncn[nH]2)n2c(nc3ccccc32)c1C#N,305.06149,[M-H]-,20.0,val,Cc1cc(Sc2ncn[nH]2)n2c(nc3ccccc32)c1C#N +455855,Cc1cc(Sc2ncn[nH]2)n2c(nc3ccccc32)c1C#N,305.06149,[M-H]-,20.0,val,Cc1cc(Sc2ncn[nH]2)n2c(nc3ccccc32)c1C#N +455856,Cc1cc(Sc2ncn[nH]2)n2c(nc3ccccc32)c1C#N,305.06149,[M-H]-,60.0,val,Cc1cc(Sc2ncn[nH]2)n2c(nc3ccccc32)c1C#N +455857,Cc1cc(Sc2ncn[nH]2)n2c(nc3ccccc32)c1C#N,305.06149,[M-H]-,30.0,val,Cc1cc(Sc2ncn[nH]2)n2c(nc3ccccc32)c1C#N +455858,Cc1cc(Sc2ncn[nH]2)n2c(nc3ccccc32)c1C#N,305.06149,[M-H]-,20.0,val,Cc1cc(Sc2ncn[nH]2)n2c(nc3ccccc32)c1C#N +455859,Cc1cc(Sc2ncn[nH]2)n2c(nc3ccccc32)c1C#N,305.06149,[M-H]-,30.0,val,Cc1cc(Sc2ncn[nH]2)n2c(nc3ccccc32)c1C#N +455860,Cc1cc(Sc2ncn[nH]2)n2c(nc3ccccc32)c1C#N,305.06149,[M-H]-,20.0,val,Cc1cc(Sc2ncn[nH]2)n2c(nc3ccccc32)c1C#N +455861,Cc1cc(Sc2ncn[nH]2)n2c(nc3ccccc32)c1C#N,305.06149,[M-H]-,60.0,val,Cc1cc(Sc2ncn[nH]2)n2c(nc3ccccc32)c1C#N +455862,Cc1cc(Sc2ncn[nH]2)n2c(nc3ccccc32)c1C#N,307.07604,[M+H]+,20.0,val,Cc1cc(Sc2ncn[nH]2)n2c(nc3ccccc32)c1C#N +455863,Cc1cc(Sc2ncn[nH]2)n2c(nc3ccccc32)c1C#N,307.07604,[M+H]+,20.0,val,Cc1cc(Sc2ncn[nH]2)n2c(nc3ccccc32)c1C#N +455864,Cc1cc(Sc2ncn[nH]2)n2c(nc3ccccc32)c1C#N,307.07604,[M+H]+,45.0,val,Cc1cc(Sc2ncn[nH]2)n2c(nc3ccccc32)c1C#N +455865,Cc1cc(Sc2ncn[nH]2)n2c(nc3ccccc32)c1C#N,307.07604,[M+H]+,60.0,val,Cc1cc(Sc2ncn[nH]2)n2c(nc3ccccc32)c1C#N +455866,Cc1cc(Sc2ncn[nH]2)n2c(nc3ccccc32)c1C#N,307.07604,[M+H]+,20.0,val,Cc1cc(Sc2ncn[nH]2)n2c(nc3ccccc32)c1C#N +455867,Cc1c(-c2ccnc3ncnn23)sc2nc3ccccc3n12,307.07604,[M+H]+,20.0,val,Cc1c(-c2ccnc3ncnn23)sc2nc3ccccc3n12 +455868,Cc1c(-c2ccnc3ncnn23)sc2nc3ccccc3n12,307.07604,[M+H]+,20.0,val,Cc1c(-c2ccnc3ncnn23)sc2nc3ccccc3n12 +455869,Cc1c(-c2ccnc3ncnn23)sc2nc3ccccc3n12,307.07604,[M+H]+,60.0,val,Cc1c(-c2ccnc3ncnn23)sc2nc3ccccc3n12 +455870,Cc1c(-c2ccnc3ncnn23)sc2nc3ccccc3n12,307.07604,[M+H]+,60.0,val,Cc1c(-c2ccnc3ncnn23)sc2nc3ccccc3n12 +455871,CNC(=O)c1cc2c(cncc2Oc2ccc(Br)cc2)s1,360.96519,[M-H]-,20.0,val,CNC(=O)c1cc2c(Oc3ccc(Br)cc3)cncc2s1 +455872,CNC(=O)c1cc2c(cncc2Oc2ccc(Br)cc2)s1,360.96519,[M-H]-,20.0,val,CNC(=O)c1cc2c(Oc3ccc(Br)cc3)cncc2s1 +455873,CNC(=O)c1cc2c(cncc2Oc2ccc(Br)cc2)s1,360.96519,[M-H]-,60.0,val,CNC(=O)c1cc2c(Oc3ccc(Br)cc3)cncc2s1 +455874,CNC(=O)c1cc2c(cncc2Oc2ccc(Br)cc2)s1,360.96519,[M-H]-,20.0,val,CNC(=O)c1cc2c(Oc3ccc(Br)cc3)cncc2s1 +455875,CNC(=O)c1cc2c(cncc2Oc2ccc(Br)cc2)s1,362.97974,[M+H]+,20.0,val,CNC(=O)c1cc2c(Oc3ccc(Br)cc3)cncc2s1 +455876,CNC(=O)c1cc2c(cncc2Oc2ccc(Br)cc2)s1,362.97974,[M+H]+,20.0,val,CNC(=O)c1cc2c(Oc3ccc(Br)cc3)cncc2s1 +455877,CNC(=O)c1cc2c(cncc2Oc2ccc(Br)cc2)s1,362.97974,[M+H]+,60.0,val,CNC(=O)c1cc2c(Oc3ccc(Br)cc3)cncc2s1 +455878,CNC(=O)c1cc2c(cncc2Oc2ccc(Br)cc2)s1,362.97974,[M+H]+,15.0,val,CNC(=O)c1cc2c(Oc3ccc(Br)cc3)cncc2s1 +455879,CNC(=O)c1cc2c(cncc2Oc2ccc(Br)cc2)s1,362.97974,[M+H]+,20.0,val,CNC(=O)c1cc2c(Oc3ccc(Br)cc3)cncc2s1 +455880,CNC(=O)c1cc2c(cncc2Oc2ccc(Br)cc2)s1,362.97974,[M+H]+,60.0,val,CNC(=O)c1cc2c(Oc3ccc(Br)cc3)cncc2s1 +455881,CNC(=O)c1cc2c(cncc2Oc2ccc(Br)cc2)s1,362.97974,[M+H]+,20.0,val,CNC(=O)c1cc2c(Oc3ccc(Br)cc3)cncc2s1 +455882,Brc1ccc(Nc2nc(-c3ccccc3)cs2)cc1,328.97536,[M-H]-,20.0,val,Brc1ccc(Nc2nc(-c3ccccc3)cs2)cc1 +455883,Brc1ccc(Nc2nc(-c3ccccc3)cs2)cc1,328.97536,[M-H]-,20.0,val,Brc1ccc(Nc2nc(-c3ccccc3)cs2)cc1 +455884,Brc1ccc(Nc2nc(-c3ccccc3)cs2)cc1,328.97536,[M-H]-,60.0,val,Brc1ccc(Nc2nc(-c3ccccc3)cs2)cc1 +455885,Brc1ccc(Nc2nc(-c3ccccc3)cs2)cc1,328.97536,[M-H]-,20.0,val,Brc1ccc(Nc2nc(-c3ccccc3)cs2)cc1 +455886,Brc1ccc(Nc2nc(-c3ccccc3)cs2)cc1,328.97536,[M-H]-,45.0,val,Brc1ccc(Nc2nc(-c3ccccc3)cs2)cc1 +455887,Brc1ccc(Nc2nc(-c3ccccc3)cs2)cc1,330.98991,[M+H]+,20.0,val,Brc1ccc(Nc2nc(-c3ccccc3)cs2)cc1 +455888,Brc1ccc(Nc2nc(-c3ccccc3)cs2)cc1,330.98991,[M+H]+,20.0,val,Brc1ccc(Nc2nc(-c3ccccc3)cs2)cc1 +455889,Brc1ccc(Nc2nc(-c3ccccc3)cs2)cc1,330.98991,[M+H]+,60.0,val,Brc1ccc(Nc2nc(-c3ccccc3)cs2)cc1 +455890,Brc1ccc(Nc2nc(-c3ccccc3)cs2)cc1,330.98991,[M+H]+,20.0,val,Brc1ccc(Nc2nc(-c3ccccc3)cs2)cc1 +455891,Brc1ccc(Nc2nc(-c3ccccc3)cs2)cc1,330.98991,[M+H]+,45.0,val,Brc1ccc(Nc2nc(-c3ccccc3)cs2)cc1 +455892,Brc1ccc(Nc2nc(-c3ccccc3)cs2)cc1,330.98991,[M+H]+,60.0,val,Brc1ccc(Nc2nc(-c3ccccc3)cs2)cc1 +455893,Brc1ccc(Nc2nc(-c3ccccc3)cs2)cc1,330.98991,[M+H]+,20.0,val,Brc1ccc(Nc2nc(-c3ccccc3)cs2)cc1 +455894,Brc1ccc(Nc2nc(-c3ccccc3)cs2)cc1,330.98991,[M+H]+,45.0,val,Brc1ccc(Nc2nc(-c3ccccc3)cs2)cc1 +455895,O=C1CC(c2ccccc2)c2cc(Br)ccc2O1,300.98697,[M-H]-,20.0,val,O=C1CC(c2ccccc2)c2cc(Br)ccc2O1 +455896,O=C(Nc1cc2c(cc1Cl)OCCO2)c1ccccc1F,308.04843,[M+H]+,20.0,val,O=C(Nc1cc2c(cc1Cl)OCCO2)c1ccccc1F +455897,O=C(Nc1cc2c(cc1Cl)OCCO2)c1ccccc1F,308.04843,[M+H]+,20.0,val,O=C(Nc1cc2c(cc1Cl)OCCO2)c1ccccc1F +455898,O=C(Nc1cc2c(cc1Cl)OCCO2)c1ccccc1F,308.04843,[M+H]+,45.0,val,O=C(Nc1cc2c(cc1Cl)OCCO2)c1ccccc1F +455899,O=C(Nc1cc2c(cc1Cl)OCCO2)c1ccccc1F,308.04843,[M+H]+,60.0,val,O=C(Nc1cc2c(cc1Cl)OCCO2)c1ccccc1F +455900,O=C(Nc1cc2c(cc1Cl)OCCO2)c1ccccc1F,308.04843,[M+H]+,20.0,val,O=C(Nc1cc2c(cc1Cl)OCCO2)c1ccccc1F +455901,O=C(Cc1nc(-c2ccccn2)n[nH]1)Nc1cc(F)ccc1F,314.08589,[M-H]-,20.0,val,O=C(Cc1nc(-c2ccccn2)n[nH]1)Nc1cc(F)ccc1F +455902,O=C(Cc1nc(-c2ccccn2)n[nH]1)Nc1cc(F)ccc1F,314.08589,[M-H]-,20.0,val,O=C(Cc1nc(-c2ccccn2)n[nH]1)Nc1cc(F)ccc1F +455903,O=C(Cc1nc(-c2ccccn2)n[nH]1)Nc1cc(F)ccc1F,314.08589,[M-H]-,60.0,val,O=C(Cc1nc(-c2ccccn2)n[nH]1)Nc1cc(F)ccc1F +455904,O=C(Cc1nc(-c2ccccn2)n[nH]1)Nc1cc(F)ccc1F,314.08589,[M-H]-,30.0,val,O=C(Cc1nc(-c2ccccn2)n[nH]1)Nc1cc(F)ccc1F +455905,O=C(Cc1nc(-c2ccccn2)n[nH]1)Nc1cc(F)ccc1F,314.08589,[M-H]-,20.0,val,O=C(Cc1nc(-c2ccccn2)n[nH]1)Nc1cc(F)ccc1F +455906,O=C(Cc1nc(-c2ccccn2)n[nH]1)Nc1cc(F)ccc1F,314.08589,[M-H]-,30.0,val,O=C(Cc1nc(-c2ccccn2)n[nH]1)Nc1cc(F)ccc1F +455907,O=C(Cc1nc(-c2ccccn2)n[nH]1)Nc1cc(F)ccc1F,314.08589,[M-H]-,20.0,val,O=C(Cc1nc(-c2ccccn2)n[nH]1)Nc1cc(F)ccc1F +455908,O=C(Cc1nc(-c2ccccn2)n[nH]1)Nc1cc(F)ccc1F,314.08589,[M-H]-,60.0,val,O=C(Cc1nc(-c2ccccn2)n[nH]1)Nc1cc(F)ccc1F +455909,O=C(Nc1ccc(F)c(F)c1)c1ccc2nnc(C3CC3)n2n1,314.08589,[M-H]-,20.0,val,O=C(Nc1ccc(F)c(F)c1)c1ccc2nnc(C3CC3)n2n1 +455910,O=C(Nc1ccc(F)c(F)c1)c1ccc2nnc(C3CC3)n2n1,314.08589,[M-H]-,20.0,val,O=C(Nc1ccc(F)c(F)c1)c1ccc2nnc(C3CC3)n2n1 +455911,O=C(Nc1ccc(F)c(F)c1)c1ccc2nnc(C3CC3)n2n1,314.08589,[M-H]-,60.0,val,O=C(Nc1ccc(F)c(F)c1)c1ccc2nnc(C3CC3)n2n1 +455912,O=C(Nc1ccc(F)c(F)c1)c1ccc2nnc(C3CC3)n2n1,314.08589,[M-H]-,30.0,val,O=C(Nc1ccc(F)c(F)c1)c1ccc2nnc(C3CC3)n2n1 +455913,O=C(Nc1ccc(F)c(F)c1)c1ccc2nnc(C3CC3)n2n1,314.08589,[M-H]-,20.0,val,O=C(Nc1ccc(F)c(F)c1)c1ccc2nnc(C3CC3)n2n1 +455914,O=C(Nc1ccc(F)c(F)c1)c1ccc2nnc(C3CC3)n2n1,314.08589,[M-H]-,20.0,val,O=C(Nc1ccc(F)c(F)c1)c1ccc2nnc(C3CC3)n2n1 +455915,O=C(Nc1ccc(F)c(F)c1)c1ccc2nnc(C3CC3)n2n1,314.08589,[M-H]-,30.0,val,O=C(Nc1ccc(F)c(F)c1)c1ccc2nnc(C3CC3)n2n1 +455916,O=C(Nc1ccc(F)c(F)c1)c1ccc2nnc(C3CC3)n2n1,314.08589,[M-H]-,60.0,val,O=C(Nc1ccc(F)c(F)c1)c1ccc2nnc(C3CC3)n2n1 +455917,O=C(Nc1ccc(F)c(F)c1)c1ccc2nnc(C3CC3)n2n1,350.06257,[M+Cl]-,20.0,val,O=C(Nc1ccc(F)c(F)c1)c1ccc2nnc(C3CC3)n2n1 +455918,O=C(Nc1ccc(F)c(F)c1)c1ccc2nnc(C3CC3)n2n1,350.06257,[M+Cl]-,20.0,val,O=C(Nc1ccc(F)c(F)c1)c1ccc2nnc(C3CC3)n2n1 +455919,O=C(Nc1ccc(F)c(F)c1)c1ccc2nnc(C3CC3)n2n1,350.06257,[M+Cl]-,60.0,val,O=C(Nc1ccc(F)c(F)c1)c1ccc2nnc(C3CC3)n2n1 +455920,O=C(Nc1ccc(F)c(F)c1)c1ccc2nnc(C3CC3)n2n1,350.06257,[M+Cl]-,15.0,val,O=C(Nc1ccc(F)c(F)c1)c1ccc2nnc(C3CC3)n2n1 +455921,O=C(Nc1ccc(F)c(F)c1)c1ccc2nnc(C3CC3)n2n1,350.06257,[M+Cl]-,20.0,val,O=C(Nc1ccc(F)c(F)c1)c1ccc2nnc(C3CC3)n2n1 +455922,O=C(Cc1nc(-c2ccccn2)n[nH]1)Nc1cc(F)ccc1F,316.10044,[M+H]+,20.0,val,O=C(Cc1nc(-c2ccccn2)n[nH]1)Nc1cc(F)ccc1F +455923,O=C(Cc1nc(-c2ccccn2)n[nH]1)Nc1cc(F)ccc1F,316.10044,[M+H]+,20.0,val,O=C(Cc1nc(-c2ccccn2)n[nH]1)Nc1cc(F)ccc1F +455924,O=C(Cc1nc(-c2ccccn2)n[nH]1)Nc1cc(F)ccc1F,316.10044,[M+H]+,60.0,val,O=C(Cc1nc(-c2ccccn2)n[nH]1)Nc1cc(F)ccc1F +455925,O=C(Cc1nc(-c2ccccn2)n[nH]1)Nc1cc(F)ccc1F,316.10044,[M+H]+,30.0,val,O=C(Cc1nc(-c2ccccn2)n[nH]1)Nc1cc(F)ccc1F +455926,O=C(Cc1nc(-c2ccccn2)n[nH]1)Nc1cc(F)ccc1F,316.10044,[M+H]+,20.0,val,O=C(Cc1nc(-c2ccccn2)n[nH]1)Nc1cc(F)ccc1F +455927,O=C(Nc1ccc(F)c(F)c1)c1ccc2nnc(C3CC3)n2n1,316.10044,[M+H]+,20.0,val,O=C(Nc1ccc(F)c(F)c1)c1ccc2nnc(C3CC3)n2n1 +455928,O=C(Nc1ccc(F)c(F)c1)c1ccc2nnc(C3CC3)n2n1,316.10044,[M+H]+,20.0,val,O=C(Nc1ccc(F)c(F)c1)c1ccc2nnc(C3CC3)n2n1 +455929,O=C(Nc1ccc(F)c(F)c1)c1ccc2nnc(C3CC3)n2n1,316.10044,[M+H]+,45.0,val,O=C(Nc1ccc(F)c(F)c1)c1ccc2nnc(C3CC3)n2n1 +455930,O=C(Nc1ccc(F)c(F)c1)c1ccc2nnc(C3CC3)n2n1,316.10044,[M+H]+,60.0,val,O=C(Nc1ccc(F)c(F)c1)c1ccc2nnc(C3CC3)n2n1 +455931,O=C(Nc1ccc(F)c(F)c1)c1ccc2nnc(C3CC3)n2n1,316.10044,[M+H]+,20.0,val,O=C(Nc1ccc(F)c(F)c1)c1ccc2nnc(C3CC3)n2n1 +455932,O=C(Nc1ccc(F)c(F)c1)c1ccc2nnc(C3CC3)n2n1,316.10044,[M+H]+,45.0,val,O=C(Nc1ccc(F)c(F)c1)c1ccc2nnc(C3CC3)n2n1 +455933,O=C(Nc1ccc(F)c(F)c1)c1ccc2nnc(C3CC3)n2n1,316.10044,[M+H]+,60.0,val,O=C(Nc1ccc(F)c(F)c1)c1ccc2nnc(C3CC3)n2n1 +455934,O=C(Nc1ccc(F)c(F)c1)c1ccc2nnc(C3CC3)n2n1,316.10044,[M+H]+,20.0,val,O=C(Nc1ccc(F)c(F)c1)c1ccc2nnc(C3CC3)n2n1 +455935,O=C(Nc1cccc(NC(=O)c2cccs2)n1)c1cccs1,328.02199,[M-H]-,20.0,val,O=C(Nc1cccc(NC(=O)c2cccs2)n1)c1cccs1 +455936,O=C(Nc1cccc(NC(=O)c2cccs2)n1)c1cccs1,328.02199,[M-H]-,20.0,val,O=C(Nc1cccc(NC(=O)c2cccs2)n1)c1cccs1 +455937,O=C(Nc1cccc(NC(=O)c2cccs2)n1)c1cccs1,328.02199,[M-H]-,45.0,val,O=C(Nc1cccc(NC(=O)c2cccs2)n1)c1cccs1 +455938,O=C(Nc1cccc(NC(=O)c2cccs2)n1)c1cccs1,328.02199,[M-H]-,60.0,val,O=C(Nc1cccc(NC(=O)c2cccs2)n1)c1cccs1 +455939,O=C(Nc1cccc(NC(=O)c2cccs2)n1)c1cccs1,328.02199,[M-H]-,20.0,val,O=C(Nc1cccc(NC(=O)c2cccs2)n1)c1cccs1 +455940,O=C(Nc1cccc(NC(=O)c2cccs2)n1)c1cccs1,328.02199,[M-H]-,45.0,val,O=C(Nc1cccc(NC(=O)c2cccs2)n1)c1cccs1 +455941,O=C(Nc1cccc(NC(=O)c2cccs2)n1)c1cccs1,328.02199,[M-H]-,60.0,val,O=C(Nc1cccc(NC(=O)c2cccs2)n1)c1cccs1 +455942,O=C(Nc1cccc(NC(=O)c2cccs2)n1)c1cccs1,328.02199,[M-H]-,20.0,val,O=C(Nc1cccc(NC(=O)c2cccs2)n1)c1cccs1 +455943,O=C(Nc1cccc(NC(=O)c2cccs2)n1)c1cccs1,330.03654,[M+H]+,20.0,val,O=C(Nc1cccc(NC(=O)c2cccs2)n1)c1cccs1 +455944,O=C(Nc1cccc(NC(=O)c2cccs2)n1)c1cccs1,330.03654,[M+H]+,20.0,val,O=C(Nc1cccc(NC(=O)c2cccs2)n1)c1cccs1 +455945,O=C(Nc1cccc(NC(=O)c2cccs2)n1)c1cccs1,330.03654,[M+H]+,30.0,val,O=C(Nc1cccc(NC(=O)c2cccs2)n1)c1cccs1 +455946,O=C(Nc1cccc(NC(=O)c2cccs2)n1)c1cccs1,330.03654,[M+H]+,60.0,val,O=C(Nc1cccc(NC(=O)c2cccs2)n1)c1cccs1 +455947,O=C(Nc1cccc(NC(=O)c2cccs2)n1)c1cccs1,330.03654,[M+H]+,15.0,val,O=C(Nc1cccc(NC(=O)c2cccs2)n1)c1cccs1 +455948,O=C(Nc1cccc(NC(=O)c2cccs2)n1)c1cccs1,330.03654,[M+H]+,20.0,val,O=C(Nc1cccc(NC(=O)c2cccs2)n1)c1cccs1 +455949,O=C(Nc1cccc(NC(=O)c2cccs2)n1)c1cccs1,330.03654,[M+H]+,60.0,val,O=C(Nc1cccc(NC(=O)c2cccs2)n1)c1cccs1 +455950,O=C(Nc1cccc(NC(=O)c2cccs2)n1)c1cccs1,330.03654,[M+H]+,20.0,val,O=C(Nc1cccc(NC(=O)c2cccs2)n1)c1cccs1 +455951,O=C(NCC1CN(c2ccc(Cl)c(Cl)c2)C(=O)O1)c1cccs1,404.96397,[M+Cl]-,20.0,val,O=C(NCC1CN(c2ccc(Cl)c(Cl)c2)C(=O)O1)c1cccs1 +455952,O=C(NCC1CN(c2ccc(Cl)c(Cl)c2)C(=O)O1)c1cccs1,404.96397,[M+Cl]-,20.0,val,O=C(NCC1CN(c2ccc(Cl)c(Cl)c2)C(=O)O1)c1cccs1 +455953,O=C(NCC1CN(c2ccc(Cl)c(Cl)c2)C(=O)O1)c1cccs1,404.96397,[M+Cl]-,60.0,val,O=C(NCC1CN(c2ccc(Cl)c(Cl)c2)C(=O)O1)c1cccs1 +455954,O=C(NCC1CN(c2ccc(Cl)c(Cl)c2)C(=O)O1)c1cccs1,404.96397,[M+Cl]-,15.0,val,O=C(NCC1CN(c2ccc(Cl)c(Cl)c2)C(=O)O1)c1cccs1 +455955,O=C(NCC1CN(c2ccc(Cl)c(Cl)c2)C(=O)O1)c1cccs1,404.96397,[M+Cl]-,20.0,val,O=C(NCC1CN(c2ccc(Cl)c(Cl)c2)C(=O)O1)c1cccs1 +455956,O=C(NCC1CN(c2ccc(Cl)c(Cl)c2)C(=O)O1)c1cccs1,414.99277,[M+FA]-,20.0,val,O=C(NCC1CN(c2ccc(Cl)c(Cl)c2)C(=O)O1)c1cccs1 +455957,O=C(NCC1CN(c2ccc(Cl)c(Cl)c2)C(=O)O1)c1cccs1,414.99277,[M+FA]-,20.0,val,O=C(NCC1CN(c2ccc(Cl)c(Cl)c2)C(=O)O1)c1cccs1 +455958,O=C(NCC1CN(c2ccc(Cl)c(Cl)c2)C(=O)O1)c1cccs1,414.99277,[M+FA]-,60.0,val,O=C(NCC1CN(c2ccc(Cl)c(Cl)c2)C(=O)O1)c1cccs1 +455959,O=C(NCC1CN(c2ccc(Cl)c(Cl)c2)C(=O)O1)c1cccs1,414.99277,[M+FA]-,15.0,val,O=C(NCC1CN(c2ccc(Cl)c(Cl)c2)C(=O)O1)c1cccs1 +455960,O=C(NCC1CN(c2ccc(Cl)c(Cl)c2)C(=O)O1)c1cccs1,414.99277,[M+FA]-,20.0,val,O=C(NCC1CN(c2ccc(Cl)c(Cl)c2)C(=O)O1)c1cccs1 +455961,O=C(NCC1CN(c2ccc(Cl)c(Cl)c2)C(=O)O1)c1cccs1,371.00185,[M+H]+,30.0,val,O=C(NCC1CN(c2ccc(Cl)c(Cl)c2)C(=O)O1)c1cccs1 +455962,O=C(NCC1CN(c2ccc(Cl)c(Cl)c2)C(=O)O1)c1cccs1,371.00185,[M+H]+,30.0,val,O=C(NCC1CN(c2ccc(Cl)c(Cl)c2)C(=O)O1)c1cccs1 +455963,O=C(NCC1CN(c2ccc(Cl)c(Cl)c2)C(=O)O1)c1cccs1,371.00185,[M+H]+,20.0,val,O=C(NCC1CN(c2ccc(Cl)c(Cl)c2)C(=O)O1)c1cccs1 +455964,O=C(NCC1CN(c2ccc(Cl)c(Cl)c2)C(=O)O1)c1cccs1,371.00185,[M+H]+,30.0,val,O=C(NCC1CN(c2ccc(Cl)c(Cl)c2)C(=O)O1)c1cccs1 +455965,NNC(=O)c1nn(Cc2c(Cl)cc(Cl)cc2)c2ccccc12,335.04609,[M+H]+,20.0,val,NNC(=O)c1nn(Cc2ccc(Cl)cc2Cl)c2ccccc12 +455966,NNC(=O)c1nn(Cc2c(Cl)cc(Cl)cc2)c2ccccc12,335.04609,[M+H]+,20.0,val,NNC(=O)c1nn(Cc2ccc(Cl)cc2Cl)c2ccccc12 +455967,NNC(=O)c1nn(Cc2c(Cl)cc(Cl)cc2)c2ccccc12,335.04609,[M+H]+,60.0,val,NNC(=O)c1nn(Cc2ccc(Cl)cc2Cl)c2ccccc12 +455968,NNC(=O)c1nn(Cc2c(Cl)cc(Cl)cc2)c2ccccc12,335.04609,[M+H]+,30.0,val,NNC(=O)c1nn(Cc2ccc(Cl)cc2Cl)c2ccccc12 +455969,NNC(=O)c1nn(Cc2c(Cl)cc(Cl)cc2)c2ccccc12,335.04609,[M+H]+,20.0,val,NNC(=O)c1nn(Cc2ccc(Cl)cc2Cl)c2ccccc12 +455970,Clc1c(Cl)cc(C2CC(c3ccco3)n3ncnc3N2)cc1,335.04609,[M+H]+,20.0,val,Clc1ccc(C2CC(c3ccco3)n3ncnc3N2)cc1Cl +455971,Clc1c(Cl)cc(C2CC(c3ccco3)n3ncnc3N2)cc1,335.04609,[M+H]+,20.0,val,Clc1ccc(C2CC(c3ccco3)n3ncnc3N2)cc1Cl +455972,Clc1c(Cl)cc(C2CC(c3ccco3)n3ncnc3N2)cc1,335.04609,[M+H]+,60.0,val,Clc1ccc(C2CC(c3ccco3)n3ncnc3N2)cc1Cl +455973,Clc1c(Cl)cc(C2CC(c3ccco3)n3ncnc3N2)cc1,335.04609,[M+H]+,30.0,val,Clc1ccc(C2CC(c3ccco3)n3ncnc3N2)cc1Cl +455974,Clc1c(Cl)cc(C2CC(c3ccco3)n3ncnc3N2)cc1,335.04609,[M+H]+,20.0,val,Clc1ccc(C2CC(c3ccco3)n3ncnc3N2)cc1Cl +455975,O=C1CCCC2=C1C(c1ccc(Cl)cc1Cl)n1ncnc1N2,333.03154,[M-H]-,20.0,val,O=C1CCCC2=C1C(c1ccc(Cl)cc1Cl)n1ncnc1N2 +455976,O=C1CCCC2=C1C(c1ccc(Cl)cc1Cl)n1ncnc1N2,333.03154,[M-H]-,20.0,val,O=C1CCCC2=C1C(c1ccc(Cl)cc1Cl)n1ncnc1N2 +455977,O=C1CCCC2=C1C(c1ccc(Cl)cc1Cl)n1ncnc1N2,333.03154,[M-H]-,60.0,val,O=C1CCCC2=C1C(c1ccc(Cl)cc1Cl)n1ncnc1N2 +455978,O=C1CCCC2=C1C(c1ccc(Cl)cc1Cl)n1ncnc1N2,333.03154,[M-H]-,30.0,val,O=C1CCCC2=C1C(c1ccc(Cl)cc1Cl)n1ncnc1N2 +455979,O=C1CCCC2=C1C(c1ccc(Cl)cc1Cl)n1ncnc1N2,333.03154,[M-H]-,20.0,val,O=C1CCCC2=C1C(c1ccc(Cl)cc1Cl)n1ncnc1N2 +455980,O=C1CCCC2=C1C(c1ccc(Cl)cc1Cl)n1ncnc1N2,333.03154,[M-H]-,20.0,val,O=C1CCCC2=C1C(c1ccc(Cl)cc1Cl)n1ncnc1N2 +455981,O=C1CCCC2=C1C(c1ccc(Cl)cc1Cl)n1ncnc1N2,333.03154,[M-H]-,30.0,val,O=C1CCCC2=C1C(c1ccc(Cl)cc1Cl)n1ncnc1N2 +455982,O=C1CCCC2=C1C(c1ccc(Cl)cc1Cl)n1ncnc1N2,333.03154,[M-H]-,60.0,val,O=C1CCCC2=C1C(c1ccc(Cl)cc1Cl)n1ncnc1N2 +455983,O=C1CCCC2=C1C(c1ccc(Cl)cc1Cl)n1ncnc1N2,335.04609,[M+H]+,20.0,val,O=C1CCCC2=C1C(c1ccc(Cl)cc1Cl)n1ncnc1N2 +455984,O=C1CCCC2=C1C(c1ccc(Cl)cc1Cl)n1ncnc1N2,335.04609,[M+H]+,20.0,val,O=C1CCCC2=C1C(c1ccc(Cl)cc1Cl)n1ncnc1N2 +455985,O=C1CCCC2=C1C(c1ccc(Cl)cc1Cl)n1ncnc1N2,335.04609,[M+H]+,45.0,val,O=C1CCCC2=C1C(c1ccc(Cl)cc1Cl)n1ncnc1N2 +455986,O=C1CCCC2=C1C(c1ccc(Cl)cc1Cl)n1ncnc1N2,335.04609,[M+H]+,60.0,val,O=C1CCCC2=C1C(c1ccc(Cl)cc1Cl)n1ncnc1N2 +455987,O=C1CCCC2=C1C(c1ccc(Cl)cc1Cl)n1ncnc1N2,335.04609,[M+H]+,20.0,val,O=C1CCCC2=C1C(c1ccc(Cl)cc1Cl)n1ncnc1N2 +455988,Clc1ccc(C2CC(c3ccco3)n3ncnc3N2)cc1Cl,335.04609,[M+H]+,20.0,val,Clc1ccc(C2CC(c3ccco3)n3ncnc3N2)cc1Cl +455989,Clc1ccc(C2CC(c3ccco3)n3ncnc3N2)cc1Cl,335.04609,[M+H]+,20.0,val,Clc1ccc(C2CC(c3ccco3)n3ncnc3N2)cc1Cl +455990,Clc1ccc(C2CC(c3ccco3)n3ncnc3N2)cc1Cl,335.04609,[M+H]+,60.0,val,Clc1ccc(C2CC(c3ccco3)n3ncnc3N2)cc1Cl +455991,Clc1ccc(C2CC(c3ccco3)n3ncnc3N2)cc1Cl,335.04609,[M+H]+,30.0,val,Clc1ccc(C2CC(c3ccco3)n3ncnc3N2)cc1Cl +455992,Clc1ccc(C2CC(c3ccco3)n3ncnc3N2)cc1Cl,335.04609,[M+H]+,20.0,val,Clc1ccc(C2CC(c3ccco3)n3ncnc3N2)cc1Cl +455993,Cn1cc(C(F)(F)F)nc1-c1cc(C(=O)NC2CC2)c(Cl)cc1F,360.05323,[M-H]-,20.0,val,Cn1cc(C(F)(F)F)nc1-c1cc(C(=O)NC2CC2)c(Cl)cc1F +455994,Cn1cc(C(F)(F)F)nc1-c1cc(C(=O)NC2CC2)c(Cl)cc1F,360.05323,[M-H]-,20.0,val,Cn1cc(C(F)(F)F)nc1-c1cc(C(=O)NC2CC2)c(Cl)cc1F +455995,Cn1cc(C(F)(F)F)nc1-c1cc(C(=O)NC2CC2)c(Cl)cc1F,360.05323,[M-H]-,15.0,val,Cn1cc(C(F)(F)F)nc1-c1cc(C(=O)NC2CC2)c(Cl)cc1F +455996,Cn1cc(C(F)(F)F)nc1-c1cc(C(=O)NC2CC2)c(Cl)cc1F,360.05323,[M-H]-,20.0,val,Cn1cc(C(F)(F)F)nc1-c1cc(C(=O)NC2CC2)c(Cl)cc1F +455997,Cn1cc(C(F)(F)F)nc1-c1cc(C(=O)NC2CC2)c(Cl)cc1F,360.05323,[M-H]-,20.0,val,Cn1cc(C(F)(F)F)nc1-c1cc(C(=O)NC2CC2)c(Cl)cc1F +455998,Cn1cc(C(F)(F)F)nc1-c1cc(C(=O)NC2CC2)c(Cl)cc1F,406.05871,[M+FA]-,20.0,val,Cn1cc(C(F)(F)F)nc1-c1cc(C(=O)NC2CC2)c(Cl)cc1F +455999,Cn1cc(C(F)(F)F)nc1-c1cc(C(=O)NC2CC2)c(Cl)cc1F,406.05871,[M+FA]-,20.0,val,Cn1cc(C(F)(F)F)nc1-c1cc(C(=O)NC2CC2)c(Cl)cc1F +456000,Cn1cc(C(F)(F)F)nc1-c1cc(C(=O)NC2CC2)c(Cl)cc1F,406.05871,[M+FA]-,60.0,val,Cn1cc(C(F)(F)F)nc1-c1cc(C(=O)NC2CC2)c(Cl)cc1F +456001,Cn1cc(C(F)(F)F)nc1-c1cc(C(=O)NC2CC2)c(Cl)cc1F,406.05871,[M+FA]-,15.0,val,Cn1cc(C(F)(F)F)nc1-c1cc(C(=O)NC2CC2)c(Cl)cc1F +456002,Cn1cc(C(F)(F)F)nc1-c1cc(C(=O)NC2CC2)c(Cl)cc1F,406.05871,[M+FA]-,20.0,val,Cn1cc(C(F)(F)F)nc1-c1cc(C(=O)NC2CC2)c(Cl)cc1F +456003,Cn1cc(C(F)(F)F)nc1-c1cc(C(=O)NC2CC2)c(Cl)cc1F,362.06778,[M+H]+,20.0,val,Cn1cc(C(F)(F)F)nc1-c1cc(C(=O)NC2CC2)c(Cl)cc1F +456004,Cn1cc(C(F)(F)F)nc1-c1cc(C(=O)NC2CC2)c(Cl)cc1F,362.06778,[M+H]+,20.0,val,Cn1cc(C(F)(F)F)nc1-c1cc(C(=O)NC2CC2)c(Cl)cc1F +456005,Cn1cc(C(F)(F)F)nc1-c1cc(C(=O)NC2CC2)c(Cl)cc1F,362.06778,[M+H]+,60.0,val,Cn1cc(C(F)(F)F)nc1-c1cc(C(=O)NC2CC2)c(Cl)cc1F +456006,Cn1cc(C(F)(F)F)nc1-c1cc(C(=O)NC2CC2)c(Cl)cc1F,362.06778,[M+H]+,30.0,val,Cn1cc(C(F)(F)F)nc1-c1cc(C(=O)NC2CC2)c(Cl)cc1F +456007,Cn1cc(C(F)(F)F)nc1-c1cc(C(=O)NC2CC2)c(Cl)cc1F,362.06778,[M+H]+,20.0,val,Cn1cc(C(F)(F)F)nc1-c1cc(C(=O)NC2CC2)c(Cl)cc1F +456008,Cn1cc(C(F)(F)F)nc1-c1cc(C(=O)NC2CC2)c(Cl)cc1F,362.06778,[M+H]+,60.0,val,Cn1cc(C(F)(F)F)nc1-c1cc(C(=O)NC2CC2)c(Cl)cc1F +456009,Cn1cc(C(F)(F)F)nc1-c1cc(C(=O)NC2CC2)c(Cl)cc1F,362.06778,[M+H]+,30.0,val,Cn1cc(C(F)(F)F)nc1-c1cc(C(=O)NC2CC2)c(Cl)cc1F +456010,Cn1cc(C(F)(F)F)nc1-c1cc(C(=O)NC2CC2)c(Cl)cc1F,362.06778,[M+H]+,20.0,val,Cn1cc(C(F)(F)F)nc1-c1cc(C(=O)NC2CC2)c(Cl)cc1F +456011,CCc1nnc(NC(=O)c2ccc(-c3ccccc3Cl)o2)s1,332.0266,[M-H]-,20.0,val,CCc1nnc(NC(=O)c2ccc(-c3ccccc3Cl)o2)s1 +456012,CCc1nnc(NC(=O)c2ccc(-c3ccccc3Cl)o2)s1,332.0266,[M-H]-,20.0,val,CCc1nnc(NC(=O)c2ccc(-c3ccccc3Cl)o2)s1 +456013,CCc1nnc(NC(=O)c2ccc(-c3ccccc3Cl)o2)s1,332.0266,[M-H]-,45.0,val,CCc1nnc(NC(=O)c2ccc(-c3ccccc3Cl)o2)s1 +456014,CCc1nnc(NC(=O)c2ccc(-c3ccccc3Cl)o2)s1,332.0266,[M-H]-,60.0,val,CCc1nnc(NC(=O)c2ccc(-c3ccccc3Cl)o2)s1 +456015,CCc1nnc(NC(=O)c2ccc(-c3ccccc3Cl)o2)s1,332.0266,[M-H]-,20.0,val,CCc1nnc(NC(=O)c2ccc(-c3ccccc3Cl)o2)s1 +456016,CCc1nnc(NC(=O)c2ccc(-c3ccccc3Cl)o2)s1,332.0266,[M-H]-,45.0,val,CCc1nnc(NC(=O)c2ccc(-c3ccccc3Cl)o2)s1 +456017,CCc1nnc(NC(=O)c2ccc(-c3ccccc3Cl)o2)s1,332.0266,[M-H]-,20.0,val,CCc1nnc(NC(=O)c2ccc(-c3ccccc3Cl)o2)s1 +456018,CCc1nnc(NC(=O)c2ccc(-c3ccccc3Cl)o2)s1,332.0266,[M-H]-,60.0,val,CCc1nnc(NC(=O)c2ccc(-c3ccccc3Cl)o2)s1 +456019,Cc1nc2scc(C)n2c(=O)c1NC(=O)c1ccc(Cl)cc1,334.04115,[M+H]+,20.0,val,Cc1nc2scc(C)n2c(=O)c1NC(=O)c1ccc(Cl)cc1 +456020,Cc1nc2scc(C)n2c(=O)c1NC(=O)c1ccc(Cl)cc1,334.04115,[M+H]+,20.0,val,Cc1nc2scc(C)n2c(=O)c1NC(=O)c1ccc(Cl)cc1 +456021,Cc1nc2scc(C)n2c(=O)c1NC(=O)c1ccc(Cl)cc1,334.04115,[M+H]+,60.0,val,Cc1nc2scc(C)n2c(=O)c1NC(=O)c1ccc(Cl)cc1 +456022,Cc1nc2scc(C)n2c(=O)c1NC(=O)c1ccc(Cl)cc1,334.04115,[M+H]+,30.0,val,Cc1nc2scc(C)n2c(=O)c1NC(=O)c1ccc(Cl)cc1 +456023,Cc1nc2scc(C)n2c(=O)c1NC(=O)c1ccc(Cl)cc1,334.04115,[M+H]+,20.0,val,Cc1nc2scc(C)n2c(=O)c1NC(=O)c1ccc(Cl)cc1 +456024,CCc1nnc(NC(=O)c2ccc(-c3ccccc3Cl)o2)s1,334.04115,[M+H]+,20.0,val,CCc1nnc(NC(=O)c2ccc(-c3ccccc3Cl)o2)s1 +456025,CCc1nnc(NC(=O)c2ccc(-c3ccccc3Cl)o2)s1,334.04115,[M+H]+,20.0,val,CCc1nnc(NC(=O)c2ccc(-c3ccccc3Cl)o2)s1 +456026,CCc1nnc(NC(=O)c2ccc(-c3ccccc3Cl)o2)s1,334.04115,[M+H]+,45.0,val,CCc1nnc(NC(=O)c2ccc(-c3ccccc3Cl)o2)s1 +456027,CCc1nnc(NC(=O)c2ccc(-c3ccccc3Cl)o2)s1,334.04115,[M+H]+,60.0,val,CCc1nnc(NC(=O)c2ccc(-c3ccccc3Cl)o2)s1 +456028,CCc1nnc(NC(=O)c2ccc(-c3ccccc3Cl)o2)s1,334.04115,[M+H]+,20.0,val,CCc1nnc(NC(=O)c2ccc(-c3ccccc3Cl)o2)s1 +456029,Cc1cc(N)n(-c2ncnc3c2cnn3-c2cccc(Cl)c2)n1,326.09155,[M+H]+,20.0,val,Cc1cc(N)n(-c2ncnc3c2cnn3-c2cccc(Cl)c2)n1 +456030,Cc1cc(N)n(-c2ncnc3c2cnn3-c2cccc(Cl)c2)n1,326.09155,[M+H]+,45.0,val,Cc1cc(N)n(-c2ncnc3c2cnn3-c2cccc(Cl)c2)n1 +456031,Cc1cc(N)n(-c2ncnc3c2cnn3-c2cccc(Cl)c2)n1,326.09155,[M+H]+,20.0,val,Cc1cc(N)n(-c2ncnc3c2cnn3-c2cccc(Cl)c2)n1 +456032,c1cc(Cc2csc(Nc3ccc4c(c3)OCO4)n2)cs1,317.0413,[M+H]+,20.0,val,c1cc(Cc2csc(Nc3ccc4c(c3)OCO4)n2)cs1 +456033,c1cc(Cc2csc(Nc3ccc4c(c3)OCO4)n2)cs1,317.0413,[M+H]+,20.0,val,c1cc(Cc2csc(Nc3ccc4c(c3)OCO4)n2)cs1 +456034,c1cc(Cc2csc(Nc3ccc4c(c3)OCO4)n2)cs1,317.0413,[M+H]+,45.0,val,c1cc(Cc2csc(Nc3ccc4c(c3)OCO4)n2)cs1 +456035,c1cc(Cc2csc(Nc3ccc4c(c3)OCO4)n2)cs1,317.0413,[M+H]+,60.0,val,c1cc(Cc2csc(Nc3ccc4c(c3)OCO4)n2)cs1 +456036,c1cc(Cc2csc(Nc3ccc4c(c3)OCO4)n2)cs1,317.0413,[M+H]+,20.0,val,c1cc(Cc2csc(Nc3ccc4c(c3)OCO4)n2)cs1 +456037,c1cc(Cc2csc(Nc3ccc4c(c3)OCO4)n2)cs1,317.0413,[M+H]+,45.0,val,c1cc(Cc2csc(Nc3ccc4c(c3)OCO4)n2)cs1 +456038,c1cc(Cc2csc(Nc3ccc4c(c3)OCO4)n2)cs1,317.0413,[M+H]+,60.0,val,c1cc(Cc2csc(Nc3ccc4c(c3)OCO4)n2)cs1 +456039,c1cc(Cc2csc(Nc3ccc4c(c3)OCO4)n2)cs1,317.0413,[M+H]+,20.0,val,c1cc(Cc2csc(Nc3ccc4c(c3)OCO4)n2)cs1 +456040,Cc1cccc(-c2nnc(SCC(=O)c3cccs3)o2)c1,317.0413,[M+H]+,20.0,val,Cc1cccc(-c2nnc(SCC(=O)c3cccs3)o2)c1 +456041,Cc1cccc(-c2nnc(SCC(=O)c3cccs3)o2)c1,317.0413,[M+H]+,20.0,val,Cc1cccc(-c2nnc(SCC(=O)c3cccs3)o2)c1 +456042,Cc1cccc(-c2nnc(SCC(=O)c3cccs3)o2)c1,317.0413,[M+H]+,60.0,val,Cc1cccc(-c2nnc(SCC(=O)c3cccs3)o2)c1 +456043,Cc1cccc(-c2nnc(SCC(=O)c3cccs3)o2)c1,317.0413,[M+H]+,30.0,val,Cc1cccc(-c2nnc(SCC(=O)c3cccs3)o2)c1 +456044,Cc1cccc(-c2nnc(SCC(=O)c3cccs3)o2)c1,317.0413,[M+H]+,20.0,val,Cc1cccc(-c2nnc(SCC(=O)c3cccs3)o2)c1 +456045,Cc1cccc(-c2nnc(SCC(=O)c3cccs3)o2)c1,317.0413,[M+H]+,60.0,val,Cc1cccc(-c2nnc(SCC(=O)c3cccs3)o2)c1 +456046,Cc1cccc(-c2nnc(SCC(=O)c3cccs3)o2)c1,317.0413,[M+H]+,30.0,val,Cc1cccc(-c2nnc(SCC(=O)c3cccs3)o2)c1 +456047,Cc1cccc(-c2nnc(SCC(=O)c3cccs3)o2)c1,317.0413,[M+H]+,20.0,val,Cc1cccc(-c2nnc(SCC(=O)c3cccs3)o2)c1 +456048,CSc1c(C#N)c(SCC(=O)c2cc3c(cc2)OCO3)nc(N)n1,359.02781,[M-H]-,20.0,val,CSc1nc(N)nc(SCC(=O)c2ccc3c(c2)OCO3)c1C#N +456049,CSc1c(C#N)c(SCC(=O)c2cc3c(cc2)OCO3)nc(N)n1,359.02781,[M-H]-,20.0,val,CSc1nc(N)nc(SCC(=O)c2ccc3c(c2)OCO3)c1C#N +456050,CSc1c(C#N)c(SCC(=O)c2cc3c(cc2)OCO3)nc(N)n1,359.02781,[M-H]-,60.0,val,CSc1nc(N)nc(SCC(=O)c2ccc3c(c2)OCO3)c1C#N +456051,CSc1c(C#N)c(SCC(=O)c2cc3c(cc2)OCO3)nc(N)n1,359.02781,[M-H]-,30.0,val,CSc1nc(N)nc(SCC(=O)c2ccc3c(c2)OCO3)c1C#N +456052,CSc1c(C#N)c(SCC(=O)c2cc3c(cc2)OCO3)nc(N)n1,359.02781,[M-H]-,20.0,val,CSc1nc(N)nc(SCC(=O)c2ccc3c(c2)OCO3)c1C#N +456053,CSc1c(C#N)c(SCC(=O)c2cc3c(cc2)OCO3)nc(N)n1,361.04236,[M+H]+,20.0,val,CSc1nc(N)nc(SCC(=O)c2ccc3c(c2)OCO3)c1C#N +456054,CSc1c(C#N)c(SCC(=O)c2cc3c(cc2)OCO3)nc(N)n1,361.04236,[M+H]+,20.0,val,CSc1nc(N)nc(SCC(=O)c2ccc3c(c2)OCO3)c1C#N +456055,CSc1c(C#N)c(SCC(=O)c2cc3c(cc2)OCO3)nc(N)n1,361.04236,[M+H]+,60.0,val,CSc1nc(N)nc(SCC(=O)c2ccc3c(c2)OCO3)c1C#N +456056,CSc1c(C#N)c(SCC(=O)c2cc3c(cc2)OCO3)nc(N)n1,361.04236,[M+H]+,30.0,val,CSc1nc(N)nc(SCC(=O)c2ccc3c(c2)OCO3)c1C#N +456057,CSc1c(C#N)c(SCC(=O)c2cc3c(cc2)OCO3)nc(N)n1,361.04236,[M+H]+,20.0,val,CSc1nc(N)nc(SCC(=O)c2ccc3c(c2)OCO3)c1C#N +456058,O=C1/C(=C/c2cccs2)CC/C1=C\c1cccs1,273.04023,[M+H]+,45.0,val,O=C1/C(=C/c2cccs2)CC/C1=C\c1cccs1 +456059,O=C1/C(=C/c2cccs2)CC/C1=C\c1cccs1,273.04023,[M+H]+,45.0,val,O=C1/C(=C/c2cccs2)CC/C1=C\c1cccs1 +456060,O=C1/C(=C/c2cccs2)CC/C1=C\c1cccs1,273.04023,[M+H]+,20.0,val,O=C1/C(=C/c2cccs2)CC/C1=C\c1cccs1 +456061,O=C1/C(=C/c2cccs2)CC/C1=C\c1cccs1,273.04023,[M+H]+,60.0,val,O=C1/C(=C/c2cccs2)CC/C1=C\c1cccs1 +456062,O=C1/C(=C/c2cccs2)CC/C1=C\c1cccs1,273.04023,[M+H]+,45.0,val,O=C1/C(=C/c2cccs2)CC/C1=C\c1cccs1 +456063,O=C1/C(=C/c2cccs2)CC/C1=C\c1cccs1,273.04023,[M+H]+,30.0,val,O=C1/C(=C/c2cccs2)CC/C1=C\c1cccs1 +456064,O=C1/C(=C/c2cccs2)CC/C1=C\c1cccs1,273.04023,[M+H]+,30.0,val,O=C1/C(=C/c2cccs2)CC/C1=C\c1cccs1 +456065,O=C1/C(=C/c2cccs2)CC/C1=C\c1cccs1,273.04023,[M+H]+,20.0,val,O=C1/C(=C/c2cccs2)CC/C1=C\c1cccs1 +456066,O=C1/C(=C/c2cccs2)CC/C1=C\c1cccs1,273.04023,[M+H]+,60.0,val,O=C1/C(=C/c2cccs2)CC/C1=C\c1cccs1 +456067,O=C1/C(=C/c2cccs2)CC/C1=C\c1cccs1,273.04023,[M+H]+,30.0,val,O=C1/C(=C/c2cccs2)CC/C1=C\c1cccs1 +456068,O=C(NC(=S)NCc1ccccc1)c1ccc(Br)cc1,346.98592,[M-H]-,20.0,val,O=C(NC(=S)NCc1ccccc1)c1ccc(Br)cc1 +456069,O=C(NC(=S)NCc1ccccc1)c1ccc(Br)cc1,346.98592,[M-H]-,20.0,val,O=C(NC(=S)NCc1ccccc1)c1ccc(Br)cc1 +456070,O=C(NC(=S)NCc1ccccc1)c1ccc(Br)cc1,346.98592,[M-H]-,60.0,val,O=C(NC(=S)NCc1ccccc1)c1ccc(Br)cc1 +456071,O=C(NC(=S)NCc1ccccc1)c1ccc(Br)cc1,346.98592,[M-H]-,30.0,val,O=C(NC(=S)NCc1ccccc1)c1ccc(Br)cc1 +456072,O=C(NC(=S)NCc1ccccc1)c1ccc(Br)cc1,346.98592,[M-H]-,20.0,val,O=C(NC(=S)NCc1ccccc1)c1ccc(Br)cc1 +456073,Cc1ccc2nc(SCc3ccc(Br)cc3)[nH]c2c1,330.99101,[M-H]-,20.0,val,Cc1ccc2nc(SCc3ccc(Br)cc3)[nH]c2c1 +456074,Cc1ccc2nc(SCc3ccc(Br)cc3)[nH]c2c1,330.99101,[M-H]-,20.0,val,Cc1ccc2nc(SCc3ccc(Br)cc3)[nH]c2c1 +456075,Cc1ccc2nc(SCc3ccc(Br)cc3)[nH]c2c1,330.99101,[M-H]-,30.0,val,Cc1ccc2nc(SCc3ccc(Br)cc3)[nH]c2c1 +456076,Cc1ccc2nc(SCc3ccc(Br)cc3)[nH]c2c1,330.99101,[M-H]-,60.0,val,Cc1ccc2nc(SCc3ccc(Br)cc3)[nH]c2c1 +456077,Cc1ccc2nc(SCc3ccc(Br)cc3)[nH]c2c1,330.99101,[M-H]-,20.0,val,Cc1ccc2nc(SCc3ccc(Br)cc3)[nH]c2c1 +456078,Cc1ccc2nc(SCc3ccc(Br)cc3)[nH]c2c1,330.99101,[M-H]-,45.0,val,Cc1ccc2nc(SCc3ccc(Br)cc3)[nH]c2c1 +456079,Cc1ccc2nc(SCc3ccc(Br)cc3)[nH]c2c1,330.99101,[M-H]-,60.0,val,Cc1ccc2nc(SCc3ccc(Br)cc3)[nH]c2c1 +456080,Cc1ccc2nc(SCc3ccc(Br)cc3)[nH]c2c1,330.99101,[M-H]-,20.0,val,Cc1ccc2nc(SCc3ccc(Br)cc3)[nH]c2c1 +456081,Cc1ccc2nc(SCc3ccc(Br)cc3)[nH]c2c1,333.00556,[M+H]+,20.0,val,Cc1ccc2nc(SCc3ccc(Br)cc3)[nH]c2c1 +456082,Cc1ccc2nc(SCc3ccc(Br)cc3)[nH]c2c1,333.00556,[M+H]+,20.0,val,Cc1ccc2nc(SCc3ccc(Br)cc3)[nH]c2c1 +456083,Cc1ccc2nc(SCc3ccc(Br)cc3)[nH]c2c1,333.00556,[M+H]+,60.0,val,Cc1ccc2nc(SCc3ccc(Br)cc3)[nH]c2c1 +456084,Cc1ccc2nc(SCc3ccc(Br)cc3)[nH]c2c1,333.00556,[M+H]+,30.0,val,Cc1ccc2nc(SCc3ccc(Br)cc3)[nH]c2c1 +456085,Cc1ccc2nc(SCc3ccc(Br)cc3)[nH]c2c1,333.00556,[M+H]+,20.0,val,Cc1ccc2nc(SCc3ccc(Br)cc3)[nH]c2c1 +456086,Cc1ccc2nc(SCc3ccc(Br)cc3)[nH]c2c1,333.00556,[M+H]+,60.0,val,Cc1ccc2nc(SCc3ccc(Br)cc3)[nH]c2c1 +456087,Cc1ccc2nc(SCc3ccc(Br)cc3)[nH]c2c1,333.00556,[M+H]+,30.0,val,Cc1ccc2nc(SCc3ccc(Br)cc3)[nH]c2c1 +456088,Cc1ccc2nc(SCc3ccc(Br)cc3)[nH]c2c1,333.00556,[M+H]+,20.0,val,Cc1ccc2nc(SCc3ccc(Br)cc3)[nH]c2c1 +456089,O=C(NCC1(c2ccsc2)CC1)c1ccc(F)cc1Cl,310.04632,[M+H]+,30.0,val,O=C(NCC1(c2ccsc2)CC1)c1ccc(F)cc1Cl +456090,O=C(NCC1(c2ccsc2)CC1)c1ccc(F)cc1Cl,310.04632,[M+H]+,30.0,val,O=C(NCC1(c2ccsc2)CC1)c1ccc(F)cc1Cl +456091,O=C(NCC1(c2ccsc2)CC1)c1ccc(F)cc1Cl,310.04632,[M+H]+,20.0,val,O=C(NCC1(c2ccsc2)CC1)c1ccc(F)cc1Cl +456092,O=C(NCC1(c2ccsc2)CC1)c1ccc(F)cc1Cl,310.04632,[M+H]+,60.0,val,O=C(NCC1(c2ccsc2)CC1)c1ccc(F)cc1Cl +456093,O=C(NCC1(c2ccsc2)CC1)c1ccc(F)cc1Cl,310.04632,[M+H]+,30.0,val,O=C(NCC1(c2ccsc2)CC1)c1ccc(F)cc1Cl +456094,O=C(c1ccc(F)cc1Cl)N1CCC(c2cccs2)C1,310.04632,[M+H]+,20.0,val,O=C(c1ccc(F)cc1Cl)N1CCC(c2cccs2)C1 +456095,O=C(c1ccc(F)cc1Cl)N1CCC(c2cccs2)C1,310.04632,[M+H]+,20.0,val,O=C(c1ccc(F)cc1Cl)N1CCC(c2cccs2)C1 +456096,O=C(c1ccc(F)cc1Cl)N1CCC(c2cccs2)C1,310.04632,[M+H]+,60.0,val,O=C(c1ccc(F)cc1Cl)N1CCC(c2cccs2)C1 +456097,O=C(c1ccc(F)cc1Cl)N1CCC(c2cccs2)C1,310.04632,[M+H]+,30.0,val,O=C(c1ccc(F)cc1Cl)N1CCC(c2cccs2)C1 +456098,O=C(c1ccc(F)cc1Cl)N1CCC(c2cccs2)C1,310.04632,[M+H]+,20.0,val,O=C(c1ccc(F)cc1Cl)N1CCC(c2cccs2)C1 +456099,O=C(c1ccc(F)cc1Cl)N1CCC(c2cccs2)C1,310.04632,[M+H]+,30.0,val,O=C(c1ccc(F)cc1Cl)N1CCC(c2cccs2)C1 +456100,O=C(c1ccc(F)cc1Cl)N1CCC(c2cccs2)C1,310.04632,[M+H]+,60.0,val,O=C(c1ccc(F)cc1Cl)N1CCC(c2cccs2)C1 +456101,O=C(c1ccc(F)cc1Cl)N1CCC(c2cccs2)C1,310.04632,[M+H]+,20.0,val,O=C(c1ccc(F)cc1Cl)N1CCC(c2cccs2)C1 +456102,O=C(NCC1(c2cccs2)CC1)c1c(F)cccc1Cl,310.04632,[M+H]+,20.0,val,O=C(NCC1(c2cccs2)CC1)c1c(F)cccc1Cl +456103,O=C(NCC1(c2cccs2)CC1)c1c(F)cccc1Cl,310.04632,[M+H]+,20.0,val,O=C(NCC1(c2cccs2)CC1)c1c(F)cccc1Cl +456104,O=C(NCC1(c2cccs2)CC1)c1c(F)cccc1Cl,310.04632,[M+H]+,60.0,val,O=C(NCC1(c2cccs2)CC1)c1c(F)cccc1Cl +456105,O=C(NCC1(c2cccs2)CC1)c1c(F)cccc1Cl,310.04632,[M+H]+,15.0,val,O=C(NCC1(c2cccs2)CC1)c1c(F)cccc1Cl +456106,O=C(NCC1(c2cccs2)CC1)c1c(F)cccc1Cl,310.04632,[M+H]+,20.0,val,O=C(NCC1(c2cccs2)CC1)c1c(F)cccc1Cl +456107,O=C(O)CN(C(=O)c1c2ccc(Cl)cc2ncc1)C1CC1,303.05419,[M-H]-,20.0,val,O=C(O)CN(C(=O)c1ccnc2cc(Cl)ccc12)C1CC1 +456108,O=C(O)CN(C(=O)c1c2ccc(Cl)cc2ncc1)C1CC1,303.05419,[M-H]-,20.0,val,O=C(O)CN(C(=O)c1ccnc2cc(Cl)ccc12)C1CC1 +456109,O=C(O)CN(C(=O)c1c2ccc(Cl)cc2ncc1)C1CC1,303.05419,[M-H]-,60.0,val,O=C(O)CN(C(=O)c1ccnc2cc(Cl)ccc12)C1CC1 +456110,O=C(O)CN(C(=O)c1c2ccc(Cl)cc2ncc1)C1CC1,303.05419,[M-H]-,30.0,val,O=C(O)CN(C(=O)c1ccnc2cc(Cl)ccc12)C1CC1 +456111,O=C(O)CN(C(=O)c1c2ccc(Cl)cc2ncc1)C1CC1,303.05419,[M-H]-,20.0,val,O=C(O)CN(C(=O)c1ccnc2cc(Cl)ccc12)C1CC1 +456112,O=C(O)CN(C(=O)c1c2ccc(Cl)cc2ncc1)C1CC1,305.06875,[M+H]+,20.0,val,O=C(O)CN(C(=O)c1ccnc2cc(Cl)ccc12)C1CC1 +456113,O=C(O)CN(C(=O)c1c2ccc(Cl)cc2ncc1)C1CC1,305.06875,[M+H]+,20.0,val,O=C(O)CN(C(=O)c1ccnc2cc(Cl)ccc12)C1CC1 +456114,O=C(O)CN(C(=O)c1c2ccc(Cl)cc2ncc1)C1CC1,305.06875,[M+H]+,60.0,val,O=C(O)CN(C(=O)c1ccnc2cc(Cl)ccc12)C1CC1 +456115,O=C(O)CN(C(=O)c1c2ccc(Cl)cc2ncc1)C1CC1,305.06875,[M+H]+,20.0,val,O=C(O)CN(C(=O)c1ccnc2cc(Cl)ccc12)C1CC1 +456116,O=C(O)CN(C(=O)c1c2ccc(Cl)cc2ncc1)C1CC1,305.06875,[M+H]+,45.0,val,O=C(O)CN(C(=O)c1ccnc2cc(Cl)ccc12)C1CC1 +456117,O=C(O)CN(C(=O)c1c2ccc(Cl)cc2ncc1)C1CC1,305.06875,[M+H]+,60.0,val,O=C(O)CN(C(=O)c1ccnc2cc(Cl)ccc12)C1CC1 +456118,O=C(O)CN(C(=O)c1c2ccc(Cl)cc2ncc1)C1CC1,305.06875,[M+H]+,20.0,val,O=C(O)CN(C(=O)c1ccnc2cc(Cl)ccc12)C1CC1 +456119,COC(=O)c1cccc(C(=O)Nc2ccc(C)c(Cl)c2)n1,305.06875,[M+H]+,20.0,val,COC(=O)c1cccc(C(=O)Nc2ccc(C)c(Cl)c2)n1 +456120,COC(=O)c1cccc(C(=O)Nc2ccc(C)c(Cl)c2)n1,305.06875,[M+H]+,20.0,val,COC(=O)c1cccc(C(=O)Nc2ccc(C)c(Cl)c2)n1 +456121,COC(=O)c1cccc(C(=O)Nc2ccc(C)c(Cl)c2)n1,305.06875,[M+H]+,60.0,val,COC(=O)c1cccc(C(=O)Nc2ccc(C)c(Cl)c2)n1 +456122,COC(=O)c1cccc(C(=O)Nc2ccc(C)c(Cl)c2)n1,305.06875,[M+H]+,30.0,val,COC(=O)c1cccc(C(=O)Nc2ccc(C)c(Cl)c2)n1 +456123,COC(=O)c1cccc(C(=O)Nc2ccc(C)c(Cl)c2)n1,305.06875,[M+H]+,20.0,val,COC(=O)c1cccc(C(=O)Nc2ccc(C)c(Cl)c2)n1 +456124,COC(=O)c1cccc(C(=O)Nc2ccc(C)c(Cl)c2)n1,305.06875,[M+H]+,30.0,val,COC(=O)c1cccc(C(=O)Nc2ccc(C)c(Cl)c2)n1 +456125,COC(=O)c1cccc(C(=O)Nc2ccc(C)c(Cl)c2)n1,305.06875,[M+H]+,20.0,val,COC(=O)c1cccc(C(=O)Nc2ccc(C)c(Cl)c2)n1 +456126,COC(=O)c1cccc(C(=O)Nc2ccc(C)c(Cl)c2)n1,305.06875,[M+H]+,60.0,val,COC(=O)c1cccc(C(=O)Nc2ccc(C)c(Cl)c2)n1 +456127,Cc1ccc(NS(=O)(=O)Cc2noc3ccccc23)c(Cl)c1,335.02627,[M-H]-,30.0,val,Cc1ccc(NS(=O)(=O)Cc2noc3ccccc23)c(Cl)c1 +456128,Cc1ccc(NS(=O)(=O)Cc2noc3ccccc23)c(Cl)c1,335.02627,[M-H]-,30.0,val,Cc1ccc(NS(=O)(=O)Cc2noc3ccccc23)c(Cl)c1 +456129,Cc1ccc(NS(=O)(=O)Cc2noc3ccccc23)c(Cl)c1,335.02627,[M-H]-,20.0,val,Cc1ccc(NS(=O)(=O)Cc2noc3ccccc23)c(Cl)c1 +456130,Cc1ccc(NS(=O)(=O)Cc2noc3ccccc23)c(Cl)c1,335.02627,[M-H]-,60.0,val,Cc1ccc(NS(=O)(=O)Cc2noc3ccccc23)c(Cl)c1 +456131,Cc1ccc(NS(=O)(=O)Cc2noc3ccccc23)c(Cl)c1,335.02627,[M-H]-,30.0,val,Cc1ccc(NS(=O)(=O)Cc2noc3ccccc23)c(Cl)c1 +456132,Cc1c(Cl)cc(Nc2nc3ccccc3c(N)n2)cc1,283.0756,[M-H]-,20.0,val,Cc1ccc(Nc2nc(N)c3ccccc3n2)cc1Cl +456133,Cc1c(Cl)cc(Nc2nc3ccccc3c(N)n2)cc1,283.0756,[M-H]-,20.0,val,Cc1ccc(Nc2nc(N)c3ccccc3n2)cc1Cl +456134,Cc1c(Cl)cc(Nc2nc3ccccc3c(N)n2)cc1,283.0756,[M-H]-,60.0,val,Cc1ccc(Nc2nc(N)c3ccccc3n2)cc1Cl +456135,Cc1c(Cl)cc(Nc2nc3ccccc3c(N)n2)cc1,283.0756,[M-H]-,20.0,val,Cc1ccc(Nc2nc(N)c3ccccc3n2)cc1Cl +456136,Cc1c(Cl)cc(Nc2nc3ccccc3c(N)n2)cc1,283.0756,[M-H]-,45.0,val,Cc1ccc(Nc2nc(N)c3ccccc3n2)cc1Cl +456137,Cc1c(Cl)cc(Nc2nc3ccccc3c(N)n2)cc1,285.09015,[M+H]+,20.0,val,Cc1ccc(Nc2nc(N)c3ccccc3n2)cc1Cl +456138,Cc1c(Cl)cc(Nc2nc3ccccc3c(N)n2)cc1,285.09015,[M+H]+,20.0,val,Cc1ccc(Nc2nc(N)c3ccccc3n2)cc1Cl +456139,Cc1c(Cl)cc(Nc2nc3ccccc3c(N)n2)cc1,285.09015,[M+H]+,60.0,val,Cc1ccc(Nc2nc(N)c3ccccc3n2)cc1Cl +456140,Cc1c(Cl)cc(Nc2nc3ccccc3c(N)n2)cc1,285.09015,[M+H]+,20.0,val,Cc1ccc(Nc2nc(N)c3ccccc3n2)cc1Cl +456141,Cc1c(Cl)cc(Nc2nc3ccccc3c(N)n2)cc1,285.09015,[M+H]+,60.0,val,Cc1ccc(Nc2nc(N)c3ccccc3n2)cc1Cl +456142,CC(C)c1cc(-c2nnc3sc(-c4ccccc4Cl)nn23)n[nH]1,343.05382,[M-H]-,20.0,val,CC(C)c1cc(-c2nnc3sc(-c4ccccc4Cl)nn23)n[nH]1 +456143,CC(C)c1cc(-c2nnc3sc(-c4ccccc4Cl)nn23)n[nH]1,343.05382,[M-H]-,20.0,val,CC(C)c1cc(-c2nnc3sc(-c4ccccc4Cl)nn23)n[nH]1 +456144,CC(C)c1cc(-c2nnc3sc(-c4ccccc4Cl)nn23)n[nH]1,343.05382,[M-H]-,45.0,val,CC(C)c1cc(-c2nnc3sc(-c4ccccc4Cl)nn23)n[nH]1 +456145,CC(C)c1cc(-c2nnc3sc(-c4ccccc4Cl)nn23)n[nH]1,343.05382,[M-H]-,60.0,val,CC(C)c1cc(-c2nnc3sc(-c4ccccc4Cl)nn23)n[nH]1 +456146,CC(C)c1cc(-c2nnc3sc(-c4ccccc4Cl)nn23)n[nH]1,343.05382,[M-H]-,20.0,val,CC(C)c1cc(-c2nnc3sc(-c4ccccc4Cl)nn23)n[nH]1 +456147,CC(C)c1cc(-c2nnc3sc(-c4ccccc4Cl)nn23)n[nH]1,345.06837,[M+H]+,20.0,val,CC(C)c1cc(-c2nnc3sc(-c4ccccc4Cl)nn23)n[nH]1 +456148,CC(C)c1cc(-c2nnc3sc(-c4ccccc4Cl)nn23)n[nH]1,345.06837,[M+H]+,20.0,val,CC(C)c1cc(-c2nnc3sc(-c4ccccc4Cl)nn23)n[nH]1 +456149,CC(C)c1cc(-c2nnc3sc(-c4ccccc4Cl)nn23)n[nH]1,345.06837,[M+H]+,60.0,val,CC(C)c1cc(-c2nnc3sc(-c4ccccc4Cl)nn23)n[nH]1 +456150,CC(C)c1cc(-c2nnc3sc(-c4ccccc4Cl)nn23)n[nH]1,345.06837,[M+H]+,15.0,val,CC(C)c1cc(-c2nnc3sc(-c4ccccc4Cl)nn23)n[nH]1 +456151,CC(C)c1cc(-c2nnc3sc(-c4ccccc4Cl)nn23)n[nH]1,345.06837,[M+H]+,20.0,val,CC(C)c1cc(-c2nnc3sc(-c4ccccc4Cl)nn23)n[nH]1 +456152,CC(C)c1cc(-c2nnc3sc(-c4ccccc4Cl)nn23)n[nH]1,345.06837,[M+H]+,45.0,val,CC(C)c1cc(-c2nnc3sc(-c4ccccc4Cl)nn23)n[nH]1 +456153,CC(C)c1cc(-c2nnc3sc(-c4ccccc4Cl)nn23)n[nH]1,345.06837,[M+H]+,60.0,val,CC(C)c1cc(-c2nnc3sc(-c4ccccc4Cl)nn23)n[nH]1 +456154,CC(C)c1cc(-c2nnc3sc(-c4ccccc4Cl)nn23)n[nH]1,345.06837,[M+H]+,20.0,val,CC(C)c1cc(-c2nnc3sc(-c4ccccc4Cl)nn23)n[nH]1 +456155,Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=S)Nc1c(F)cccc1F,424.04674,[M-H]-,20.0,val,Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=S)Nc1c(F)cccc1F +456156,Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=S)Nc1c(F)cccc1F,424.04674,[M-H]-,20.0,val,Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=S)Nc1c(F)cccc1F +456157,Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=S)Nc1c(F)cccc1F,424.04674,[M-H]-,60.0,val,Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=S)Nc1c(F)cccc1F +456158,Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=S)Nc1c(F)cccc1F,424.04674,[M-H]-,15.0,val,Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=S)Nc1c(F)cccc1F +456159,Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=S)Nc1c(F)cccc1F,424.04674,[M-H]-,20.0,val,Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=S)Nc1c(F)cccc1F +456160,Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=S)Nc1c(F)cccc1F,426.0613,[M+H]+,20.0,val,Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=S)Nc1c(F)cccc1F +456161,Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=S)Nc1c(F)cccc1F,426.0613,[M+H]+,20.0,val,Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=S)Nc1c(F)cccc1F +456162,Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=S)Nc1c(F)cccc1F,426.0613,[M+H]+,60.0,val,Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=S)Nc1c(F)cccc1F +456163,Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=S)Nc1c(F)cccc1F,426.0613,[M+H]+,15.0,val,Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=S)Nc1c(F)cccc1F +456164,Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=S)Nc1c(F)cccc1F,426.0613,[M+H]+,20.0,val,Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=S)Nc1c(F)cccc1F +456165,CC(NS(=O)(=O)c1cccc(C(=O)O)c1)c1c(F)ccc(F)c1,340.04606,[M-H]-,20.0,val,CC(NS(=O)(=O)c1cccc(C(=O)O)c1)c1cc(F)ccc1F +456166,CC(NS(=O)(=O)c1cccc(C(=O)O)c1)c1c(F)ccc(F)c1,340.04606,[M-H]-,20.0,val,CC(NS(=O)(=O)c1cccc(C(=O)O)c1)c1cc(F)ccc1F +456167,CC(NS(=O)(=O)c1cccc(C(=O)O)c1)c1c(F)ccc(F)c1,340.04606,[M-H]-,60.0,val,CC(NS(=O)(=O)c1cccc(C(=O)O)c1)c1cc(F)ccc1F +456168,CC(NS(=O)(=O)c1cccc(C(=O)O)c1)c1c(F)ccc(F)c1,340.04606,[M-H]-,30.0,val,CC(NS(=O)(=O)c1cccc(C(=O)O)c1)c1cc(F)ccc1F +456169,CC(NS(=O)(=O)c1cccc(C(=O)O)c1)c1c(F)ccc(F)c1,340.04606,[M-H]-,20.0,val,CC(NS(=O)(=O)c1cccc(C(=O)O)c1)c1cc(F)ccc1F +456170,CC(NS(=O)(=O)c1cccc(C(=O)O)c1)c1c(F)ccc(F)c1,340.04606,[M-H]-,60.0,val,CC(NS(=O)(=O)c1cccc(C(=O)O)c1)c1cc(F)ccc1F +456171,CC(NS(=O)(=O)c1cccc(C(=O)O)c1)c1c(F)ccc(F)c1,340.04606,[M-H]-,30.0,val,CC(NS(=O)(=O)c1cccc(C(=O)O)c1)c1cc(F)ccc1F +456172,CC(NS(=O)(=O)c1cccc(C(=O)O)c1)c1c(F)ccc(F)c1,340.04606,[M-H]-,20.0,val,CC(NS(=O)(=O)c1cccc(C(=O)O)c1)c1cc(F)ccc1F +456173,O=C(O)c1cccc(CNS(=O)(=O)c2ccc(C(F)F)cc2)c1,340.04606,[M-H]-,20.0,val,O=C(O)c1cccc(CNS(=O)(=O)c2ccc(C(F)F)cc2)c1 +456174,O=C(O)c1cccc(CNS(=O)(=O)c2ccc(C(F)F)cc2)c1,340.04606,[M-H]-,20.0,val,O=C(O)c1cccc(CNS(=O)(=O)c2ccc(C(F)F)cc2)c1 +456175,O=C(O)c1cccc(CNS(=O)(=O)c2ccc(C(F)F)cc2)c1,340.04606,[M-H]-,60.0,val,O=C(O)c1cccc(CNS(=O)(=O)c2ccc(C(F)F)cc2)c1 +456176,O=C(O)c1cccc(CNS(=O)(=O)c2ccc(C(F)F)cc2)c1,340.04606,[M-H]-,30.0,val,O=C(O)c1cccc(CNS(=O)(=O)c2ccc(C(F)F)cc2)c1 +456177,O=C(O)c1cccc(CNS(=O)(=O)c2ccc(C(F)F)cc2)c1,340.04606,[M-H]-,20.0,val,O=C(O)c1cccc(CNS(=O)(=O)c2ccc(C(F)F)cc2)c1 +456178,O=C(O)c1cccc(CNS(=O)(=O)c2ccc(C(F)F)cc2)c1,340.04606,[M-H]-,60.0,val,O=C(O)c1cccc(CNS(=O)(=O)c2ccc(C(F)F)cc2)c1 +456179,O=C(O)c1cccc(CNS(=O)(=O)c2ccc(C(F)F)cc2)c1,340.04606,[M-H]-,30.0,val,O=C(O)c1cccc(CNS(=O)(=O)c2ccc(C(F)F)cc2)c1 +456180,O=C(O)c1cccc(CNS(=O)(=O)c2ccc(C(F)F)cc2)c1,340.04606,[M-H]-,20.0,val,O=C(O)c1cccc(CNS(=O)(=O)c2ccc(C(F)F)cc2)c1 +456181,CC(=O)c1cc(Oc2c(F)cc(F)cc2)c(NS(C)(=O)=O)cc1,340.04606,[M-H]-,20.0,val,CC(=O)c1ccc(NS(C)(=O)=O)c(Oc2ccc(F)cc2F)c1 +456182,CC(=O)c1cc(Oc2c(F)cc(F)cc2)c(NS(C)(=O)=O)cc1,340.04606,[M-H]-,20.0,val,CC(=O)c1ccc(NS(C)(=O)=O)c(Oc2ccc(F)cc2F)c1 +456183,CC(=O)c1cc(Oc2c(F)cc(F)cc2)c(NS(C)(=O)=O)cc1,340.04606,[M-H]-,15.0,val,CC(=O)c1ccc(NS(C)(=O)=O)c(Oc2ccc(F)cc2F)c1 +456184,CC(=O)c1cc(Oc2c(F)cc(F)cc2)c(NS(C)(=O)=O)cc1,340.04606,[M-H]-,60.0,val,CC(=O)c1ccc(NS(C)(=O)=O)c(Oc2ccc(F)cc2F)c1 +456185,CC(=O)c1cc(Oc2c(F)cc(F)cc2)c(NS(C)(=O)=O)cc1,340.04606,[M-H]-,30.0,val,CC(=O)c1ccc(NS(C)(=O)=O)c(Oc2ccc(F)cc2F)c1 +456186,CC(=O)c1cc(Oc2c(F)cc(F)cc2)c(NS(C)(=O)=O)cc1,340.04606,[M-H]-,20.0,val,CC(=O)c1ccc(NS(C)(=O)=O)c(Oc2ccc(F)cc2F)c1 +456187,CC(=O)c1cc(Oc2c(F)cc(F)cc2)c(NS(C)(=O)=O)cc1,340.04606,[M-H]-,60.0,val,CC(=O)c1ccc(NS(C)(=O)=O)c(Oc2ccc(F)cc2F)c1 +456188,CC(=O)c1cc(Oc2c(F)cc(F)cc2)c(NS(C)(=O)=O)cc1,340.04606,[M-H]-,20.0,val,CC(=O)c1ccc(NS(C)(=O)=O)c(Oc2ccc(F)cc2F)c1 +456189,O=C(c1ccco1)N1CCN=C1SCc1cc(F)ccc1,305.07545,[M+H]+,20.0,val,O=C(c1ccco1)N1CCN=C1SCc1cccc(F)c1 +456190,O=C(c1ccco1)N1CCN=C1SCc1cc(F)ccc1,305.07545,[M+H]+,20.0,val,O=C(c1ccco1)N1CCN=C1SCc1cccc(F)c1 +456191,O=C(c1ccco1)N1CCN=C1SCc1cc(F)ccc1,305.07545,[M+H]+,60.0,val,O=C(c1ccco1)N1CCN=C1SCc1cccc(F)c1 +456192,O=C(c1ccco1)N1CCN=C1SCc1cc(F)ccc1,305.07545,[M+H]+,30.0,val,O=C(c1ccco1)N1CCN=C1SCc1cccc(F)c1 +456193,O=C(c1ccco1)N1CCN=C1SCc1cc(F)ccc1,305.07545,[M+H]+,20.0,val,O=C(c1ccco1)N1CCN=C1SCc1cccc(F)c1 +456194,O=C(c1ccco1)N1CCN=C1SCc1cc(F)ccc1,305.07545,[M+H]+,60.0,val,O=C(c1ccco1)N1CCN=C1SCc1cccc(F)c1 +456195,O=C(c1ccco1)N1CCN=C1SCc1cc(F)ccc1,305.07545,[M+H]+,30.0,val,O=C(c1ccco1)N1CCN=C1SCc1cccc(F)c1 +456196,O=C(c1ccco1)N1CCN=C1SCc1cc(F)ccc1,305.07545,[M+H]+,20.0,val,O=C(c1ccco1)N1CCN=C1SCc1cccc(F)c1 +456197,O=C1CCc2cc(S(=O)(=O)Nc3ccccc3)c(F)cc2N1,319.05581,[M-H]-,20.0,val,O=C1CCc2cc(S(=O)(=O)Nc3ccccc3)c(F)cc2N1 +456198,O=C1CCc2cc(S(=O)(=O)Nc3ccccc3)c(F)cc2N1,319.05581,[M-H]-,20.0,val,O=C1CCc2cc(S(=O)(=O)Nc3ccccc3)c(F)cc2N1 +456199,O=C1CCc2cc(S(=O)(=O)Nc3ccccc3)c(F)cc2N1,319.05581,[M-H]-,60.0,val,O=C1CCc2cc(S(=O)(=O)Nc3ccccc3)c(F)cc2N1 +456200,O=C1CCc2cc(S(=O)(=O)Nc3ccccc3)c(F)cc2N1,319.05581,[M-H]-,20.0,val,O=C1CCc2cc(S(=O)(=O)Nc3ccccc3)c(F)cc2N1 +456201,O=C1CCc2cc(S(=O)(=O)Nc3ccccc3)c(F)cc2N1,319.05581,[M-H]-,45.0,val,O=C1CCc2cc(S(=O)(=O)Nc3ccccc3)c(F)cc2N1 +456202,O=C1CCc2cc(S(=O)(=O)Nc3ccccc3)c(F)cc2N1,319.05581,[M-H]-,60.0,val,O=C1CCc2cc(S(=O)(=O)Nc3ccccc3)c(F)cc2N1 +456203,O=C1CCc2cc(S(=O)(=O)Nc3ccccc3)c(F)cc2N1,319.05581,[M-H]-,20.0,val,O=C1CCc2cc(S(=O)(=O)Nc3ccccc3)c(F)cc2N1 +456204,O=C1CCc2cc(S(=O)(=O)Nc3ccccc3)c(F)cc2N1,319.05581,[M-H]-,45.0,val,O=C1CCc2cc(S(=O)(=O)Nc3ccccc3)c(F)cc2N1 +456205,Cc1ccc(NS(=O)(=O)Cc2noc3ccccc23)cc1F,319.05581,[M-H]-,20.0,val,Cc1ccc(NS(=O)(=O)Cc2noc3ccccc23)cc1F +456206,Cc1ccc(NS(=O)(=O)Cc2noc3ccccc23)cc1F,319.05581,[M-H]-,20.0,val,Cc1ccc(NS(=O)(=O)Cc2noc3ccccc23)cc1F +456207,Cc1ccc(NS(=O)(=O)Cc2noc3ccccc23)cc1F,319.05581,[M-H]-,60.0,val,Cc1ccc(NS(=O)(=O)Cc2noc3ccccc23)cc1F +456208,Cc1ccc(NS(=O)(=O)Cc2noc3ccccc23)cc1F,319.05581,[M-H]-,30.0,val,Cc1ccc(NS(=O)(=O)Cc2noc3ccccc23)cc1F +456209,Cc1ccc(NS(=O)(=O)Cc2noc3ccccc23)cc1F,319.05581,[M-H]-,20.0,val,Cc1ccc(NS(=O)(=O)Cc2noc3ccccc23)cc1F +456210,Cc1ccc(NS(=O)(=O)Cc2noc3ccccc23)cc1F,319.05581,[M-H]-,30.0,val,Cc1ccc(NS(=O)(=O)Cc2noc3ccccc23)cc1F +456211,Cc1ccc(NS(=O)(=O)Cc2noc3ccccc23)cc1F,319.05581,[M-H]-,20.0,val,Cc1ccc(NS(=O)(=O)Cc2noc3ccccc23)cc1F +456212,Cc1ccc(NS(=O)(=O)Cc2noc3ccccc23)cc1F,319.05581,[M-H]-,60.0,val,Cc1ccc(NS(=O)(=O)Cc2noc3ccccc23)cc1F +456213,COC(=O)Cn1cnc2c(cnn2Cc2ccccc2F)c1=O,317.10444,[M+H]+,20.0,val,COC(=O)Cn1cnc2c(cnn2Cc2ccccc2F)c1=O +456214,COC(=O)Cn1cnc2c(cnn2Cc2ccccc2F)c1=O,317.10444,[M+H]+,20.0,val,COC(=O)Cn1cnc2c(cnn2Cc2ccccc2F)c1=O +456215,COC(=O)Cn1cnc2c(cnn2Cc2ccccc2F)c1=O,317.10444,[M+H]+,60.0,val,COC(=O)Cn1cnc2c(cnn2Cc2ccccc2F)c1=O +456216,COC(=O)Cn1cnc2c(cnn2Cc2ccccc2F)c1=O,317.10444,[M+H]+,30.0,val,COC(=O)Cn1cnc2c(cnn2Cc2ccccc2F)c1=O +456217,COC(=O)Cn1cnc2c(cnn2Cc2ccccc2F)c1=O,317.10444,[M+H]+,20.0,val,COC(=O)Cn1cnc2c(cnn2Cc2ccccc2F)c1=O +456218,N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)cc2)cc1)C(=O)O,523.88613,[M-H]-,20.0,val,N[C@@H](Cc1ccc(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O +456219,N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)cc2)cc1)C(=O)O,523.88613,[M-H]-,20.0,val,N[C@@H](Cc1ccc(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O +456220,N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)cc2)cc1)C(=O)O,523.88613,[M-H]-,60.0,val,N[C@@H](Cc1ccc(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O +456221,N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)cc2)cc1)C(=O)O,523.88613,[M-H]-,30.0,val,N[C@@H](Cc1ccc(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O +456222,N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)cc2)cc1)C(=O)O,523.88613,[M-H]-,20.0,val,N[C@@H](Cc1ccc(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O +456223,N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)cc2)cc1)C(=O)O,523.88613,[M-H]-,60.0,val,N[C@@H](Cc1ccc(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O +456224,N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)cc2)cc1)C(=O)O,523.88613,[M-H]-,30.0,val,N[C@@H](Cc1ccc(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O +456225,N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)cc2)cc1)C(=O)O,523.88613,[M-H]-,20.0,val,N[C@@H](Cc1ccc(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O +456226,N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)cc2)cc1)C(=O)O,525.90068,[M+H]+,20.0,val,N[C@@H](Cc1ccc(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O +456227,N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)cc2)cc1)C(=O)O,525.90068,[M+H]+,20.0,val,N[C@@H](Cc1ccc(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O +456228,N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)cc2)cc1)C(=O)O,525.90068,[M+H]+,60.0,val,N[C@@H](Cc1ccc(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O +456229,N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)cc2)cc1)C(=O)O,525.90068,[M+H]+,30.0,val,N[C@@H](Cc1ccc(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O +456230,N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)cc2)cc1)C(=O)O,525.90068,[M+H]+,20.0,val,N[C@@H](Cc1ccc(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O +456231,N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)cc2)cc1)C(=O)O,525.90068,[M+H]+,60.0,val,N[C@@H](Cc1ccc(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O +456232,N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)cc2)cc1)C(=O)O,525.90068,[M+H]+,30.0,val,N[C@@H](Cc1ccc(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O +456233,N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)cc2)cc1)C(=O)O,525.90068,[M+H]+,20.0,val,N[C@@H](Cc1ccc(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O +456234,N[C@@H](Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1)C(=O)O,523.88613,[M-H]-,20.0,val,N[C@@H](Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1)C(=O)O +456235,N[C@@H](Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1)C(=O)O,523.88613,[M-H]-,20.0,val,N[C@@H](Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1)C(=O)O +456236,N[C@@H](Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1)C(=O)O,523.88613,[M-H]-,60.0,val,N[C@@H](Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1)C(=O)O +456237,N[C@@H](Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1)C(=O)O,523.88613,[M-H]-,30.0,val,N[C@@H](Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1)C(=O)O +456238,N[C@@H](Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1)C(=O)O,523.88613,[M-H]-,20.0,val,N[C@@H](Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1)C(=O)O +456239,N[C@@H](Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1)C(=O)O,525.90068,[M+H]+,20.0,val,N[C@@H](Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1)C(=O)O +456240,N[C@@H](Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1)C(=O)O,525.90068,[M+H]+,20.0,val,N[C@@H](Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1)C(=O)O +456241,N[C@@H](Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1)C(=O)O,525.90068,[M+H]+,60.0,val,N[C@@H](Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1)C(=O)O +456242,N[C@@H](Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1)C(=O)O,525.90068,[M+H]+,30.0,val,N[C@@H](Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1)C(=O)O +456243,N[C@@H](Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1)C(=O)O,525.90068,[M+H]+,20.0,val,N[C@@H](Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1)C(=O)O +456244,COC(=O)CSc1c2nc(C)sc2c(-c2ccccc2)nn1,332.05219,[M+H]+,20.0,val,COC(=O)CSc1nnc(-c2ccccc2)c2sc(C)nc12 +456245,COC(=O)CSc1c2nc(C)sc2c(-c2ccccc2)nn1,332.05219,[M+H]+,20.0,val,COC(=O)CSc1nnc(-c2ccccc2)c2sc(C)nc12 +456246,COC(=O)CSc1c2nc(C)sc2c(-c2ccccc2)nn1,332.05219,[M+H]+,60.0,val,COC(=O)CSc1nnc(-c2ccccc2)c2sc(C)nc12 +456247,COC(=O)CSc1c2nc(C)sc2c(-c2ccccc2)nn1,332.05219,[M+H]+,30.0,val,COC(=O)CSc1nnc(-c2ccccc2)c2sc(C)nc12 +456248,COC(=O)CSc1c2nc(C)sc2c(-c2ccccc2)nn1,332.05219,[M+H]+,20.0,val,COC(=O)CSc1nnc(-c2ccccc2)c2sc(C)nc12 +456249,COC(=O)CSc1c2nc(C)sc2c(-c2ccccc2)nn1,332.05219,[M+H]+,60.0,val,COC(=O)CSc1nnc(-c2ccccc2)c2sc(C)nc12 +456250,COC(=O)CSc1c2nc(C)sc2c(-c2ccccc2)nn1,332.05219,[M+H]+,30.0,val,COC(=O)CSc1nnc(-c2ccccc2)c2sc(C)nc12 +456251,COC(=O)CSc1c2nc(C)sc2c(-c2ccccc2)nn1,332.05219,[M+H]+,20.0,val,COC(=O)CSc1nnc(-c2ccccc2)c2sc(C)nc12 +456252,COC(=O)CSc1nnc(-c2ccccc2)c2sc(C)nc12,332.05219,[M+H]+,20.0,val,COC(=O)CSc1nnc(-c2ccccc2)c2sc(C)nc12 +456253,COC(=O)CSc1nnc(-c2ccccc2)c2sc(C)nc12,332.05219,[M+H]+,20.0,val,COC(=O)CSc1nnc(-c2ccccc2)c2sc(C)nc12 +456254,COC(=O)CSc1nnc(-c2ccccc2)c2sc(C)nc12,332.05219,[M+H]+,60.0,val,COC(=O)CSc1nnc(-c2ccccc2)c2sc(C)nc12 +456255,COC(=O)CSc1nnc(-c2ccccc2)c2sc(C)nc12,332.05219,[M+H]+,30.0,val,COC(=O)CSc1nnc(-c2ccccc2)c2sc(C)nc12 +456256,COC(=O)CSc1nnc(-c2ccccc2)c2sc(C)nc12,332.05219,[M+H]+,20.0,val,COC(=O)CSc1nnc(-c2ccccc2)c2sc(C)nc12 +456257,COC(=O)CSc1nnc(-c2ccccc2)c2sc(C)nc12,332.05219,[M+H]+,30.0,val,COC(=O)CSc1nnc(-c2ccccc2)c2sc(C)nc12 +456258,COC(=O)CSc1nnc(-c2ccccc2)c2sc(C)nc12,332.05219,[M+H]+,60.0,val,COC(=O)CSc1nnc(-c2ccccc2)c2sc(C)nc12 +456259,COC(=O)CSc1nnc(-c2ccccc2)c2sc(C)nc12,332.05219,[M+H]+,20.0,val,COC(=O)CSc1nnc(-c2ccccc2)c2sc(C)nc12 +456260,O=C(O)CNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O,330.07316,[M-H]-,20.0,val,O=C(O)CNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O +456261,O=C(O)CNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O,330.07316,[M-H]-,20.0,val,O=C(O)CNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O +456262,O=C(O)CNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O,330.07316,[M-H]-,60.0,val,O=C(O)CNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O +456263,O=C(O)CNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O,330.07316,[M-H]-,15.0,val,O=C(O)CNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O +456264,O=C(O)CNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O,330.07316,[M-H]-,20.0,val,O=C(O)CNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O +456265,O=C(NCCc1nccs1)c1cnc2c(S)cccc2c1,315.04946,[M]+,20.0,val,O=C(NCCc1nccs1)c1cnc2c(S)cccc2c1 +456266,O=C(NCCc1nccs1)c1cnc2c(S)cccc2c1,315.04946,[M]+,20.0,val,O=C(NCCc1nccs1)c1cnc2c(S)cccc2c1 +456267,O=C(NCCc1nccs1)c1cnc2c(S)cccc2c1,315.04946,[M]+,60.0,val,O=C(NCCc1nccs1)c1cnc2c(S)cccc2c1 +456268,O=C(NCCc1nccs1)c1cnc2c(S)cccc2c1,315.04946,[M]+,30.0,val,O=C(NCCc1nccs1)c1cnc2c(S)cccc2c1 +456269,O=C(NCCc1nccs1)c1cnc2c(S)cccc2c1,315.04946,[M]+,20.0,val,O=C(NCCc1nccs1)c1cnc2c(S)cccc2c1 +456270,O=C(NCCc1nccs1)c1cnc2c(S)cccc2c1,315.04946,[M]+,60.0,val,O=C(NCCc1nccs1)c1cnc2c(S)cccc2c1 +456271,O=C(NCCc1nccs1)c1cnc2c(S)cccc2c1,315.04946,[M]+,30.0,val,O=C(NCCc1nccs1)c1cnc2c(S)cccc2c1 +456272,O=C(NCCc1nccs1)c1cnc2c(S)cccc2c1,315.04946,[M]+,20.0,val,O=C(NCCc1nccs1)c1cnc2c(S)cccc2c1 +456273,O=C(NCCc1nccs1)c1cnc2c(S)cccc2c1,315.04946,[M]+,20.0,val,O=C(NCCc1nccs1)c1cnc2c(S)cccc2c1 +456274,O=C(NCCc1nccs1)c1cnc2c(S)cccc2c1,315.04946,[M]+,20.0,val,O=C(NCCc1nccs1)c1cnc2c(S)cccc2c1 +456275,O=C(NCCc1nccs1)c1cnc2c(S)cccc2c1,315.04946,[M]+,60.0,val,O=C(NCCc1nccs1)c1cnc2c(S)cccc2c1 +456276,O=C(NCCc1nccs1)c1cnc2c(S)cccc2c1,315.04946,[M]+,30.0,val,O=C(NCCc1nccs1)c1cnc2c(S)cccc2c1 +456277,O=C(NCCc1nccs1)c1cnc2c(S)cccc2c1,315.04946,[M]+,20.0,val,O=C(NCCc1nccs1)c1cnc2c(S)cccc2c1 +456278,O=C(NCCc1nccs1)c1cnc2c(S)cccc2c1,315.04946,[M]+,20.0,val,O=C(NCCc1nccs1)c1cnc2c(S)cccc2c1 +456279,O=C(NCCc1nccs1)c1cnc2c(S)cccc2c1,315.04946,[M]+,20.0,val,O=C(NCCc1nccs1)c1cnc2c(S)cccc2c1 +456280,O=C(NCCc1nccs1)c1cnc2c(S)cccc2c1,315.04946,[M]+,60.0,val,O=C(NCCc1nccs1)c1cnc2c(S)cccc2c1 +456281,O=C(NCCc1nccs1)c1cnc2c(S)cccc2c1,315.04946,[M]+,30.0,val,O=C(NCCc1nccs1)c1cnc2c(S)cccc2c1 +456282,O=C(NCCc1nccs1)c1cnc2c(S)cccc2c1,315.04946,[M]+,20.0,val,O=C(NCCc1nccs1)c1cnc2c(S)cccc2c1 +456283,O=C(Cc1cccs1)Nc1nnc(Cc2ccccc2)s1,314.04273,[M-H]-,20.0,val,O=C(Cc1cccs1)Nc1nnc(Cc2ccccc2)s1 +456284,O=C(Cc1cccs1)Nc1nnc(Cc2ccccc2)s1,314.04273,[M-H]-,20.0,val,O=C(Cc1cccs1)Nc1nnc(Cc2ccccc2)s1 +456285,O=C(Cc1cccs1)Nc1nnc(Cc2ccccc2)s1,314.04273,[M-H]-,60.0,val,O=C(Cc1cccs1)Nc1nnc(Cc2ccccc2)s1 +456286,O=C(Cc1cccs1)Nc1nnc(Cc2ccccc2)s1,314.04273,[M-H]-,30.0,val,O=C(Cc1cccs1)Nc1nnc(Cc2ccccc2)s1 +456287,O=C(Cc1cccs1)Nc1nnc(Cc2ccccc2)s1,314.04273,[M-H]-,20.0,val,O=C(Cc1cccs1)Nc1nnc(Cc2ccccc2)s1 +456288,Cc1sc(NC(=S)NC(=O)c2ccccc2)c(C#N)c1C,314.04273,[M-H]-,20.0,val,Cc1sc(NC(=S)NC(=O)c2ccccc2)c(C#N)c1C +456289,Cc1sc(NC(=S)NC(=O)c2ccccc2)c(C#N)c1C,314.04273,[M-H]-,20.0,val,Cc1sc(NC(=S)NC(=O)c2ccccc2)c(C#N)c1C +456290,Cc1sc(NC(=S)NC(=O)c2ccccc2)c(C#N)c1C,314.04273,[M-H]-,60.0,val,Cc1sc(NC(=S)NC(=O)c2ccccc2)c(C#N)c1C +456291,Cc1sc(NC(=S)NC(=O)c2ccccc2)c(C#N)c1C,314.04273,[M-H]-,15.0,val,Cc1sc(NC(=S)NC(=O)c2ccccc2)c(C#N)c1C +456292,Cc1sc(NC(=S)NC(=O)c2ccccc2)c(C#N)c1C,314.04273,[M-H]-,20.0,val,Cc1sc(NC(=S)NC(=O)c2ccccc2)c(C#N)c1C +456293,Cc1sc(NC(=S)NC(=O)c2ccccc2)c(C#N)c1C,314.04273,[M-H]-,20.0,val,Cc1sc(NC(=S)NC(=O)c2ccccc2)c(C#N)c1C +456294,Cc1sc(NC(=S)NC(=O)c2ccccc2)c(C#N)c1C,314.04273,[M-H]-,15.0,val,Cc1sc(NC(=S)NC(=O)c2ccccc2)c(C#N)c1C +456295,Cc1sc(NC(=S)NC(=O)c2ccccc2)c(C#N)c1C,314.04273,[M-H]-,60.0,val,Cc1sc(NC(=S)NC(=O)c2ccccc2)c(C#N)c1C +456296,O=C(CSCc1ccc2nsnc2c1)Nc1ccccc1,314.04273,[M-H]-,20.0,val,O=C(CSCc1ccc2nsnc2c1)Nc1ccccc1 +456297,O=C(CSCc1ccc2nsnc2c1)Nc1ccccc1,314.04273,[M-H]-,20.0,val,O=C(CSCc1ccc2nsnc2c1)Nc1ccccc1 +456298,O=C(CSCc1ccc2nsnc2c1)Nc1ccccc1,314.04273,[M-H]-,60.0,val,O=C(CSCc1ccc2nsnc2c1)Nc1ccccc1 +456299,O=C(CSCc1ccc2nsnc2c1)Nc1ccccc1,314.04273,[M-H]-,30.0,val,O=C(CSCc1ccc2nsnc2c1)Nc1ccccc1 +456300,O=C(CSCc1ccc2nsnc2c1)Nc1ccccc1,314.04273,[M-H]-,20.0,val,O=C(CSCc1ccc2nsnc2c1)Nc1ccccc1 +456301,O=C(CSCc1ccc2nsnc2c1)Nc1ccccc1,314.04273,[M-H]-,20.0,val,O=C(CSCc1ccc2nsnc2c1)Nc1ccccc1 +456302,O=C(CSCc1ccc2nsnc2c1)Nc1ccccc1,314.04273,[M-H]-,30.0,val,O=C(CSCc1ccc2nsnc2c1)Nc1ccccc1 +456303,O=C(CSCc1ccc2nsnc2c1)Nc1ccccc1,314.04273,[M-H]-,60.0,val,O=C(CSCc1ccc2nsnc2c1)Nc1ccccc1 +456304,O=C(CSCc1ccc2nsnc2c1)Nc1ccccc1,350.01941,[M+Cl]-,20.0,val,O=C(CSCc1ccc2nsnc2c1)Nc1ccccc1 +456305,O=C(CSCc1ccc2nsnc2c1)Nc1ccccc1,350.01941,[M+Cl]-,20.0,val,O=C(CSCc1ccc2nsnc2c1)Nc1ccccc1 +456306,O=C(CSCc1ccc2nsnc2c1)Nc1ccccc1,350.01941,[M+Cl]-,60.0,val,O=C(CSCc1ccc2nsnc2c1)Nc1ccccc1 +456307,O=C(CSCc1ccc2nsnc2c1)Nc1ccccc1,350.01941,[M+Cl]-,15.0,val,O=C(CSCc1ccc2nsnc2c1)Nc1ccccc1 +456308,O=C(CSCc1ccc2nsnc2c1)Nc1ccccc1,350.01941,[M+Cl]-,20.0,val,O=C(CSCc1ccc2nsnc2c1)Nc1ccccc1 +456309,O=C(CSCc1ccc2nsnc2c1)Nc1ccccc1,360.04821,[M+FA]-,20.0,val,O=C(CSCc1ccc2nsnc2c1)Nc1ccccc1 +456310,O=C(CSCc1ccc2nsnc2c1)Nc1ccccc1,360.04821,[M+FA]-,20.0,val,O=C(CSCc1ccc2nsnc2c1)Nc1ccccc1 +456311,O=C(CSCc1ccc2nsnc2c1)Nc1ccccc1,360.04821,[M+FA]-,15.0,val,O=C(CSCc1ccc2nsnc2c1)Nc1ccccc1 +456312,O=C(CSCc1ccc2nsnc2c1)Nc1ccccc1,360.04821,[M+FA]-,60.0,val,O=C(CSCc1ccc2nsnc2c1)Nc1ccccc1 +456313,O=C(CSCc1ccc2nsnc2c1)Nc1ccccc1,360.04821,[M+FA]-,20.0,val,O=C(CSCc1ccc2nsnc2c1)Nc1ccccc1 +456314,O=C(CSCc1ccc2nsnc2c1)Nc1ccccc1,316.05728,[M+H]+,20.0,val,O=C(CSCc1ccc2nsnc2c1)Nc1ccccc1 +456315,O=C(CSCc1ccc2nsnc2c1)Nc1ccccc1,316.05728,[M+H]+,20.0,val,O=C(CSCc1ccc2nsnc2c1)Nc1ccccc1 +456316,O=C(CSCc1ccc2nsnc2c1)Nc1ccccc1,316.05728,[M+H]+,60.0,val,O=C(CSCc1ccc2nsnc2c1)Nc1ccccc1 +456317,O=C(CSCc1ccc2nsnc2c1)Nc1ccccc1,316.05728,[M+H]+,30.0,val,O=C(CSCc1ccc2nsnc2c1)Nc1ccccc1 +456318,O=C(CSCc1ccc2nsnc2c1)Nc1ccccc1,316.05728,[M+H]+,20.0,val,O=C(CSCc1ccc2nsnc2c1)Nc1ccccc1 +456319,Cc1ccc(C(=O)NCc2nccnc2-c2ccsc2)s1,316.05728,[M+H]+,20.0,val,Cc1ccc(C(=O)NCc2nccnc2-c2ccsc2)s1 +456320,Cc1ccc(C(=O)NCc2nccnc2-c2ccsc2)s1,316.05728,[M+H]+,20.0,val,Cc1ccc(C(=O)NCc2nccnc2-c2ccsc2)s1 +456321,Cc1ccc(C(=O)NCc2nccnc2-c2ccsc2)s1,316.05728,[M+H]+,60.0,val,Cc1ccc(C(=O)NCc2nccnc2-c2ccsc2)s1 +456322,Cc1ccc(C(=O)NCc2nccnc2-c2ccsc2)s1,316.05728,[M+H]+,30.0,val,Cc1ccc(C(=O)NCc2nccnc2-c2ccsc2)s1 +456323,Cc1ccc(C(=O)NCc2nccnc2-c2ccsc2)s1,316.05728,[M+H]+,20.0,val,Cc1ccc(C(=O)NCc2nccnc2-c2ccsc2)s1 +456324,Cc1ccc(C(=O)NCc2nccnc2-c2ccsc2)s1,316.05728,[M+H]+,60.0,val,Cc1ccc(C(=O)NCc2nccnc2-c2ccsc2)s1 +456325,Cc1ccc(C(=O)NCc2nccnc2-c2ccsc2)s1,316.05728,[M+H]+,30.0,val,Cc1ccc(C(=O)NCc2nccnc2-c2ccsc2)s1 +456326,Cc1ccc(C(=O)NCc2nccnc2-c2ccsc2)s1,316.05728,[M+H]+,20.0,val,Cc1ccc(C(=O)NCc2nccnc2-c2ccsc2)s1 +456327,Cc1cc(SCC(=O)Nc2nccs2)nc2ccccc12,316.05728,[M+H]+,20.0,val,Cc1cc(SCC(=O)Nc2nccs2)nc2ccccc12 +456328,Cc1cc(SCC(=O)Nc2nccs2)nc2ccccc12,316.05728,[M+H]+,20.0,val,Cc1cc(SCC(=O)Nc2nccs2)nc2ccccc12 +456329,Cc1cc(SCC(=O)Nc2nccs2)nc2ccccc12,316.05728,[M+H]+,60.0,val,Cc1cc(SCC(=O)Nc2nccs2)nc2ccccc12 +456330,Cc1cc(SCC(=O)Nc2nccs2)nc2ccccc12,316.05728,[M+H]+,15.0,val,Cc1cc(SCC(=O)Nc2nccs2)nc2ccccc12 +456331,Cc1cc(SCC(=O)Nc2nccs2)nc2ccccc12,316.05728,[M+H]+,20.0,val,Cc1cc(SCC(=O)Nc2nccs2)nc2ccccc12 +456332,Cc1sc(NC(=S)NC(=O)c2ccccc2)c(C#N)c1C,316.05728,[M+H]+,30.0,val,Cc1sc(NC(=S)NC(=O)c2ccccc2)c(C#N)c1C +456333,Cc1sc(NC(=S)NC(=O)c2ccccc2)c(C#N)c1C,316.05728,[M+H]+,30.0,val,Cc1sc(NC(=S)NC(=O)c2ccccc2)c(C#N)c1C +456334,Cc1sc(NC(=S)NC(=O)c2ccccc2)c(C#N)c1C,316.05728,[M+H]+,20.0,val,Cc1sc(NC(=S)NC(=O)c2ccccc2)c(C#N)c1C +456335,Cc1sc(NC(=S)NC(=O)c2ccccc2)c(C#N)c1C,316.05728,[M+H]+,60.0,val,Cc1sc(NC(=S)NC(=O)c2ccccc2)c(C#N)c1C +456336,Cc1sc(NC(=S)NC(=O)c2ccccc2)c(C#N)c1C,316.05728,[M+H]+,30.0,val,Cc1sc(NC(=S)NC(=O)c2ccccc2)c(C#N)c1C +456337,O=C(Cc1cccs1)Nc1nnc(Cc2ccccc2)s1,316.05728,[M+H]+,20.0,val,O=C(Cc1cccs1)Nc1nnc(Cc2ccccc2)s1 +456338,O=C(Cc1cccs1)Nc1nnc(Cc2ccccc2)s1,316.05728,[M+H]+,20.0,val,O=C(Cc1cccs1)Nc1nnc(Cc2ccccc2)s1 +456339,O=C(Cc1cccs1)Nc1nnc(Cc2ccccc2)s1,316.05728,[M+H]+,60.0,val,O=C(Cc1cccs1)Nc1nnc(Cc2ccccc2)s1 +456340,O=C(Cc1cccs1)Nc1nnc(Cc2ccccc2)s1,316.05728,[M+H]+,30.0,val,O=C(Cc1cccs1)Nc1nnc(Cc2ccccc2)s1 +456341,O=C(Cc1cccs1)Nc1nnc(Cc2ccccc2)s1,316.05728,[M+H]+,20.0,val,O=C(Cc1cccs1)Nc1nnc(Cc2ccccc2)s1 +456342,O=C(Cc1cccs1)Nc1nnc(Cc2ccccc2)s1,316.05728,[M+H]+,30.0,val,O=C(Cc1cccs1)Nc1nnc(Cc2ccccc2)s1 +456343,O=C(Cc1cccs1)Nc1nnc(Cc2ccccc2)s1,316.05728,[M+H]+,60.0,val,O=C(Cc1cccs1)Nc1nnc(Cc2ccccc2)s1 +456344,O=C(Cc1cccs1)Nc1nnc(Cc2ccccc2)s1,316.05728,[M+H]+,20.0,val,O=C(Cc1cccs1)Nc1nnc(Cc2ccccc2)s1 +456345,O=C(Cc1cccs1)NCc1nccnc1-c1cccs1,316.05728,[M+H]+,20.0,val,O=C(Cc1cccs1)NCc1nccnc1-c1cccs1 +456346,O=C(Cc1cccs1)NCc1nccnc1-c1cccs1,316.05728,[M+H]+,20.0,val,O=C(Cc1cccs1)NCc1nccnc1-c1cccs1 +456347,O=C(Cc1cccs1)NCc1nccnc1-c1cccs1,316.05728,[M+H]+,60.0,val,O=C(Cc1cccs1)NCc1nccnc1-c1cccs1 +456348,O=C(Cc1cccs1)NCc1nccnc1-c1cccs1,316.05728,[M+H]+,30.0,val,O=C(Cc1cccs1)NCc1nccnc1-c1cccs1 +456349,O=C(Cc1cccs1)NCc1nccnc1-c1cccs1,316.05728,[M+H]+,20.0,val,O=C(Cc1cccs1)NCc1nccnc1-c1cccs1 +456350,Cc1cc(Nc2nc(-c3ccncc3)cs2)ccc1,268.09029,[M+H]+,20.0,val,Cc1cccc(Nc2nc(-c3ccncc3)cs2)c1 +456351,Cc1cc(Nc2nc(-c3ccncc3)cs2)ccc1,268.09029,[M+H]+,20.0,val,Cc1cccc(Nc2nc(-c3ccncc3)cs2)c1 +456352,Cc1cc(Nc2nc(-c3ccncc3)cs2)ccc1,268.09029,[M+H]+,60.0,val,Cc1cccc(Nc2nc(-c3ccncc3)cs2)c1 +456353,Cc1cc(Nc2nc(-c3ccncc3)cs2)ccc1,268.09029,[M+H]+,20.0,val,Cc1cccc(Nc2nc(-c3ccncc3)cs2)c1 +456354,Cc1cc(Nc2nc(-c3ccncc3)cs2)ccc1,268.09029,[M+H]+,60.0,val,Cc1cccc(Nc2nc(-c3ccncc3)cs2)c1 +456355,Cc1cc(Nc2nc(-c3ccncc3)cs2)ccc1,268.09029,[M+H]+,20.0,val,Cc1cccc(Nc2nc(-c3ccncc3)cs2)c1 +456356,N#CC(Cc1ccc(O)cc1)c1ccc(O)cc1,284.09283,[M+FA]-,20.0,val,N#CC(Cc1ccc(O)cc1)c1ccc(O)cc1 +456357,N#CC(Cc1ccc(O)cc1)c1ccc(O)cc1,284.09283,[M+FA]-,60.0,val,N#CC(Cc1ccc(O)cc1)c1ccc(O)cc1 +456358,N#CC(Cc1ccc(O)cc1)c1ccc(O)cc1,284.09283,[M+FA]-,20.0,val,N#CC(Cc1ccc(O)cc1)c1ccc(O)cc1 +456359,N#CC(Cc1ccc(O)cc1)c1ccc(O)cc1,284.09283,[M+FA]-,20.0,val,N#CC(Cc1ccc(O)cc1)c1ccc(O)cc1 +456360,Cc1c(Br)c(C(=O)NCc2cc3cc(Cl)ccc3[nH]2)nn1C,378.99667,[M-H]-,20.0,val,Cc1c(Br)c(C(=O)NCc2cc3cc(Cl)ccc3[nH]2)nn1C +456361,Cc1c(Br)c(C(=O)NCc2cc3cc(Cl)ccc3[nH]2)nn1C,378.99667,[M-H]-,20.0,val,Cc1c(Br)c(C(=O)NCc2cc3cc(Cl)ccc3[nH]2)nn1C +456362,Cc1c(Br)c(C(=O)NCc2cc3cc(Cl)ccc3[nH]2)nn1C,378.99667,[M-H]-,60.0,val,Cc1c(Br)c(C(=O)NCc2cc3cc(Cl)ccc3[nH]2)nn1C +456363,Cc1c(Br)c(C(=O)NCc2cc3cc(Cl)ccc3[nH]2)nn1C,378.99667,[M-H]-,30.0,val,Cc1c(Br)c(C(=O)NCc2cc3cc(Cl)ccc3[nH]2)nn1C +456364,Cc1c(Br)c(C(=O)NCc2cc3cc(Cl)ccc3[nH]2)nn1C,378.99667,[M-H]-,20.0,val,Cc1c(Br)c(C(=O)NCc2cc3cc(Cl)ccc3[nH]2)nn1C +456365,Cc1c(Br)c(C(=O)NCc2cc3cc(Cl)ccc3[nH]2)nn1C,425.00215,[M+FA]-,15.0,val,Cc1c(Br)c(C(=O)NCc2cc3cc(Cl)ccc3[nH]2)nn1C +456366,Cc1c(Br)c(C(=O)NCc2cc3cc(Cl)ccc3[nH]2)nn1C,425.00215,[M+FA]-,15.0,val,Cc1c(Br)c(C(=O)NCc2cc3cc(Cl)ccc3[nH]2)nn1C +456367,Cc1c(Br)c(C(=O)NCc2cc3cc(Cl)ccc3[nH]2)nn1C,381.01123,[M+H]+,20.0,val,Cc1c(Br)c(C(=O)NCc2cc3cc(Cl)ccc3[nH]2)nn1C +456368,Cc1c(Br)c(C(=O)NCc2cc3cc(Cl)ccc3[nH]2)nn1C,381.01123,[M+H]+,20.0,val,Cc1c(Br)c(C(=O)NCc2cc3cc(Cl)ccc3[nH]2)nn1C +456369,Cc1c(Br)c(C(=O)NCc2cc3cc(Cl)ccc3[nH]2)nn1C,381.01123,[M+H]+,30.0,val,Cc1c(Br)c(C(=O)NCc2cc3cc(Cl)ccc3[nH]2)nn1C +456370,Cc1c(Br)c(C(=O)NCc2cc3cc(Cl)ccc3[nH]2)nn1C,381.01123,[M+H]+,60.0,val,Cc1c(Br)c(C(=O)NCc2cc3cc(Cl)ccc3[nH]2)nn1C +456371,Cc1c(Br)c(C(=O)NCc2cc3cc(Cl)ccc3[nH]2)nn1C,381.01123,[M+H]+,20.0,val,Cc1c(Br)c(C(=O)NCc2cc3cc(Cl)ccc3[nH]2)nn1C +456372,Brc1ccc(CNCc2nc3ccccc3[nH]2)cc1,314.02983,[M-H]-,20.0,val,Brc1ccc(CNCc2nc3ccccc3[nH]2)cc1 +456373,Brc1ccc(CNCc2nc3ccccc3[nH]2)cc1,314.02983,[M-H]-,20.0,val,Brc1ccc(CNCc2nc3ccccc3[nH]2)cc1 +456374,Brc1ccc(CNCc2nc3ccccc3[nH]2)cc1,314.02983,[M-H]-,45.0,val,Brc1ccc(CNCc2nc3ccccc3[nH]2)cc1 +456375,Brc1ccc(CNCc2nc3ccccc3[nH]2)cc1,314.02983,[M-H]-,60.0,val,Brc1ccc(CNCc2nc3ccccc3[nH]2)cc1 +456376,Brc1ccc(CNCc2nc3ccccc3[nH]2)cc1,314.02983,[M-H]-,20.0,val,Brc1ccc(CNCc2nc3ccccc3[nH]2)cc1 +456377,Brc1ccc(CNCc2nc3ccccc3[nH]2)cc1,316.04439,[M+H]+,20.0,val,Brc1ccc(CNCc2nc3ccccc3[nH]2)cc1 +456378,Brc1ccc(CNCc2nc3ccccc3[nH]2)cc1,316.04439,[M+H]+,20.0,val,Brc1ccc(CNCc2nc3ccccc3[nH]2)cc1 +456379,Brc1ccc(CNCc2nc3ccccc3[nH]2)cc1,316.04439,[M+H]+,60.0,val,Brc1ccc(CNCc2nc3ccccc3[nH]2)cc1 +456380,Brc1ccc(CNCc2nc3ccccc3[nH]2)cc1,316.04439,[M+H]+,30.0,val,Brc1ccc(CNCc2nc3ccccc3[nH]2)cc1 +456381,Brc1ccc(CNCc2nc3ccccc3[nH]2)cc1,316.04439,[M+H]+,20.0,val,Brc1ccc(CNCc2nc3ccccc3[nH]2)cc1 +456382,Brc1ccc(CNCc2nc3ccccc3[nH]2)cc1,316.04439,[M+H]+,30.0,val,Brc1ccc(CNCc2nc3ccccc3[nH]2)cc1 +456383,Brc1ccc(CNCc2nc3ccccc3[nH]2)cc1,316.04439,[M+H]+,60.0,val,Brc1ccc(CNCc2nc3ccccc3[nH]2)cc1 +456384,Brc1ccc(CNCc2nc3ccccc3[nH]2)cc1,316.04439,[M+H]+,20.0,val,Brc1ccc(CNCc2nc3ccccc3[nH]2)cc1 +456385,O=C(NCC1(c2ccsc2)CC1)Nc1ccc(Cl)c(Cl)c1,339.01311,[M-H]-,20.0,val,O=C(NCC1(c2ccsc2)CC1)Nc1ccc(Cl)c(Cl)c1 +456386,O=C(NCC1(c2ccsc2)CC1)Nc1ccc(Cl)c(Cl)c1,339.01311,[M-H]-,20.0,val,O=C(NCC1(c2ccsc2)CC1)Nc1ccc(Cl)c(Cl)c1 +456387,O=C(NCC1(c2ccsc2)CC1)Nc1ccc(Cl)c(Cl)c1,339.01311,[M-H]-,60.0,val,O=C(NCC1(c2ccsc2)CC1)Nc1ccc(Cl)c(Cl)c1 +456388,O=C(NCC1(c2ccsc2)CC1)Nc1ccc(Cl)c(Cl)c1,339.01311,[M-H]-,30.0,val,O=C(NCC1(c2ccsc2)CC1)Nc1ccc(Cl)c(Cl)c1 +456389,O=C(NCC1(c2ccsc2)CC1)Nc1ccc(Cl)c(Cl)c1,339.01311,[M-H]-,20.0,val,O=C(NCC1(c2ccsc2)CC1)Nc1ccc(Cl)c(Cl)c1 +456390,O=C(NCC1(c2ccsc2)CC1)Nc1ccc(Cl)c(Cl)c1,339.01311,[M-H]-,20.0,val,O=C(NCC1(c2ccsc2)CC1)Nc1ccc(Cl)c(Cl)c1 +456391,O=C(NCC1(c2ccsc2)CC1)Nc1ccc(Cl)c(Cl)c1,339.01311,[M-H]-,30.0,val,O=C(NCC1(c2ccsc2)CC1)Nc1ccc(Cl)c(Cl)c1 +456392,O=C(NCC1(c2ccsc2)CC1)Nc1ccc(Cl)c(Cl)c1,339.01311,[M-H]-,60.0,val,O=C(NCC1(c2ccsc2)CC1)Nc1ccc(Cl)c(Cl)c1 +456393,O=C(NCC1(c2ccsc2)CC1)Nc1ccc(Cl)c(Cl)c1,374.98979,[M+Cl]-,20.0,val,O=C(NCC1(c2ccsc2)CC1)Nc1ccc(Cl)c(Cl)c1 +456394,O=C(NCC1(c2ccsc2)CC1)Nc1ccc(Cl)c(Cl)c1,374.98979,[M+Cl]-,20.0,val,O=C(NCC1(c2ccsc2)CC1)Nc1ccc(Cl)c(Cl)c1 +456395,O=C(NCC1(c2ccsc2)CC1)Nc1ccc(Cl)c(Cl)c1,374.98979,[M+Cl]-,15.0,val,O=C(NCC1(c2ccsc2)CC1)Nc1ccc(Cl)c(Cl)c1 +456396,O=C(NCC1(c2ccsc2)CC1)Nc1ccc(Cl)c(Cl)c1,374.98979,[M+Cl]-,20.0,val,O=C(NCC1(c2ccsc2)CC1)Nc1ccc(Cl)c(Cl)c1 +456397,O=C(NCC1(c2ccsc2)CC1)Nc1ccc(Cl)c(Cl)c1,385.01859,[M+FA]-,20.0,val,O=C(NCC1(c2ccsc2)CC1)Nc1ccc(Cl)c(Cl)c1 +456398,O=C(NCC1(c2ccsc2)CC1)Nc1ccc(Cl)c(Cl)c1,385.01859,[M+FA]-,20.0,val,O=C(NCC1(c2ccsc2)CC1)Nc1ccc(Cl)c(Cl)c1 +456399,O=C(NCC1(c2ccsc2)CC1)Nc1ccc(Cl)c(Cl)c1,385.01859,[M+FA]-,60.0,val,O=C(NCC1(c2ccsc2)CC1)Nc1ccc(Cl)c(Cl)c1 +456400,O=C(NCC1(c2ccsc2)CC1)Nc1ccc(Cl)c(Cl)c1,385.01859,[M+FA]-,15.0,val,O=C(NCC1(c2ccsc2)CC1)Nc1ccc(Cl)c(Cl)c1 +456401,O=C(NCC1(c2ccsc2)CC1)Nc1ccc(Cl)c(Cl)c1,385.01859,[M+FA]-,20.0,val,O=C(NCC1(c2ccsc2)CC1)Nc1ccc(Cl)c(Cl)c1 +456402,O=C(NCC1(c2ccsc2)CC1)Nc1ccc(Cl)c(Cl)c1,385.01859,[M+FA]-,20.0,val,O=C(NCC1(c2ccsc2)CC1)Nc1ccc(Cl)c(Cl)c1 +456403,O=C(NCC1(c2ccsc2)CC1)Nc1ccc(Cl)c(Cl)c1,385.01859,[M+FA]-,15.0,val,O=C(NCC1(c2ccsc2)CC1)Nc1ccc(Cl)c(Cl)c1 +456404,O=C(NCC1(c2ccsc2)CC1)Nc1ccc(Cl)c(Cl)c1,385.01859,[M+FA]-,60.0,val,O=C(NCC1(c2ccsc2)CC1)Nc1ccc(Cl)c(Cl)c1 +456405,O=C(NCC1(c2ccsc2)CC1)Nc1ccc(Cl)c(Cl)c1,341.02767,[M+H]+,20.0,val,O=C(NCC1(c2ccsc2)CC1)Nc1ccc(Cl)c(Cl)c1 +456406,O=C(NCC1(c2ccsc2)CC1)Nc1ccc(Cl)c(Cl)c1,341.02767,[M+H]+,20.0,val,O=C(NCC1(c2ccsc2)CC1)Nc1ccc(Cl)c(Cl)c1 +456407,O=C(NCC1(c2ccsc2)CC1)Nc1ccc(Cl)c(Cl)c1,341.02767,[M+H]+,60.0,val,O=C(NCC1(c2ccsc2)CC1)Nc1ccc(Cl)c(Cl)c1 +456408,O=C(NCC1(c2ccsc2)CC1)Nc1ccc(Cl)c(Cl)c1,341.02767,[M+H]+,15.0,val,O=C(NCC1(c2ccsc2)CC1)Nc1ccc(Cl)c(Cl)c1 +456409,O=C(NCC1(c2ccsc2)CC1)Nc1ccc(Cl)c(Cl)c1,341.02767,[M+H]+,20.0,val,O=C(NCC1(c2ccsc2)CC1)Nc1ccc(Cl)c(Cl)c1 +456410,O=C(c1cccs1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1,341.02767,[M+H]+,20.0,val,O=C(c1cccs1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1 +456411,O=C(c1cccs1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1,341.02767,[M+H]+,20.0,val,O=C(c1cccs1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1 +456412,O=C(c1cccs1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1,341.02767,[M+H]+,60.0,val,O=C(c1cccs1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1 +456413,O=C(c1cccs1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1,341.02767,[M+H]+,30.0,val,O=C(c1cccs1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1 +456414,O=C(c1cccs1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1,341.02767,[M+H]+,20.0,val,O=C(c1cccs1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1 +456415,O=C(c1cccs1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1,341.02767,[M+H]+,30.0,val,O=C(c1cccs1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1 +456416,O=C(c1cccs1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1,341.02767,[M+H]+,60.0,val,O=C(c1cccs1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1 +456417,O=C(c1cccs1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1,341.02767,[M+H]+,20.0,val,O=C(c1cccs1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1 +456418,CCOC(=O)c1nn(-c2c(Cl)cc(F)cc2)c(C)c1C(C)=O,325.07497,[M+H]+,20.0,val,CCOC(=O)c1nn(-c2ccc(F)cc2Cl)c(C)c1C(C)=O +456419,CCOC(=O)c1nn(-c2c(Cl)cc(F)cc2)c(C)c1C(C)=O,325.07497,[M+H]+,20.0,val,CCOC(=O)c1nn(-c2ccc(F)cc2Cl)c(C)c1C(C)=O +456420,CCOC(=O)c1nn(-c2c(Cl)cc(F)cc2)c(C)c1C(C)=O,325.07497,[M+H]+,60.0,val,CCOC(=O)c1nn(-c2ccc(F)cc2Cl)c(C)c1C(C)=O +456421,CCOC(=O)c1nn(-c2c(Cl)cc(F)cc2)c(C)c1C(C)=O,325.07497,[M+H]+,15.0,val,CCOC(=O)c1nn(-c2ccc(F)cc2Cl)c(C)c1C(C)=O +456422,CCOC(=O)c1nn(-c2c(Cl)cc(F)cc2)c(C)c1C(C)=O,325.07497,[M+H]+,20.0,val,CCOC(=O)c1nn(-c2ccc(F)cc2Cl)c(C)c1C(C)=O +456423,CCOC(=O)c1nn(-c2c(Cl)cc(F)cc2)c(C)c1C(C)=O,325.07497,[M+H]+,60.0,val,CCOC(=O)c1nn(-c2ccc(F)cc2Cl)c(C)c1C(C)=O +456424,CCOC(=O)c1nn(-c2c(Cl)cc(F)cc2)c(C)c1C(C)=O,325.07497,[M+H]+,15.0,val,CCOC(=O)c1nn(-c2ccc(F)cc2Cl)c(C)c1C(C)=O +456425,CCOC(=O)c1nn(-c2c(Cl)cc(F)cc2)c(C)c1C(C)=O,325.07497,[M+H]+,20.0,val,CCOC(=O)c1nn(-c2ccc(F)cc2Cl)c(C)c1C(C)=O +456426,CCOC(=O)c1nn(-c2ccc(F)cc2Cl)c(C)c1C(C)=O,325.07497,[M+H]+,20.0,val,CCOC(=O)c1nn(-c2ccc(F)cc2Cl)c(C)c1C(C)=O +456427,CCOC(=O)c1nn(-c2ccc(F)cc2Cl)c(C)c1C(C)=O,325.07497,[M+H]+,20.0,val,CCOC(=O)c1nn(-c2ccc(F)cc2Cl)c(C)c1C(C)=O +456428,CCOC(=O)c1nn(-c2ccc(F)cc2Cl)c(C)c1C(C)=O,325.07497,[M+H]+,60.0,val,CCOC(=O)c1nn(-c2ccc(F)cc2Cl)c(C)c1C(C)=O +456429,CCOC(=O)c1nn(-c2ccc(F)cc2Cl)c(C)c1C(C)=O,325.07497,[M+H]+,15.0,val,CCOC(=O)c1nn(-c2ccc(F)cc2Cl)c(C)c1C(C)=O +456430,CCOC(=O)c1nn(-c2ccc(F)cc2Cl)c(C)c1C(C)=O,325.07497,[M+H]+,20.0,val,CCOC(=O)c1nn(-c2ccc(F)cc2Cl)c(C)c1C(C)=O +456431,CC(C)n1ncc2c1ncn(Cc1c(F)c(Cl)ccc1)c2=O,321.09129,[M+H]+,20.0,val,CC(C)n1ncc2c(=O)n(Cc3cccc(Cl)c3F)cnc21 +456432,CC(C)n1ncc2c1ncn(Cc1c(F)c(Cl)ccc1)c2=O,321.09129,[M+H]+,20.0,val,CC(C)n1ncc2c(=O)n(Cc3cccc(Cl)c3F)cnc21 +456433,CC(C)n1ncc2c1ncn(Cc1c(F)c(Cl)ccc1)c2=O,321.09129,[M+H]+,60.0,val,CC(C)n1ncc2c(=O)n(Cc3cccc(Cl)c3F)cnc21 +456434,CC(C)n1ncc2c1ncn(Cc1c(F)c(Cl)ccc1)c2=O,321.09129,[M+H]+,30.0,val,CC(C)n1ncc2c(=O)n(Cc3cccc(Cl)c3F)cnc21 +456435,CC(C)n1ncc2c1ncn(Cc1c(F)c(Cl)ccc1)c2=O,321.09129,[M+H]+,20.0,val,CC(C)n1ncc2c(=O)n(Cc3cccc(Cl)c3F)cnc21 +456436,COc1ccc(C(=O)N2CCc3sc(Cl)cc3C2)cc1,308.05065,[M+H]+,20.0,val,COc1ccc(C(=O)N2CCc3sc(Cl)cc3C2)cc1 +456437,COc1ccc(C(=O)N2CCc3sc(Cl)cc3C2)cc1,308.05065,[M+H]+,20.0,val,COc1ccc(C(=O)N2CCc3sc(Cl)cc3C2)cc1 +456438,COc1ccc(C(=O)N2CCc3sc(Cl)cc3C2)cc1,308.05065,[M+H]+,60.0,val,COc1ccc(C(=O)N2CCc3sc(Cl)cc3C2)cc1 +456439,COc1ccc(C(=O)N2CCc3sc(Cl)cc3C2)cc1,308.05065,[M+H]+,30.0,val,COc1ccc(C(=O)N2CCc3sc(Cl)cc3C2)cc1 +456440,COc1ccc(C(=O)N2CCc3sc(Cl)cc3C2)cc1,308.05065,[M+H]+,20.0,val,COc1ccc(C(=O)N2CCc3sc(Cl)cc3C2)cc1 +456441,COc1ccc(C(=O)N2CCc3sc(Cl)cc3C2)cc1,308.05065,[M+H]+,30.0,val,COc1ccc(C(=O)N2CCc3sc(Cl)cc3C2)cc1 +456442,COc1ccc(C(=O)N2CCc3sc(Cl)cc3C2)cc1,308.05065,[M+H]+,60.0,val,COc1ccc(C(=O)N2CCc3sc(Cl)cc3C2)cc1 +456443,COc1ccc(C(=O)N2CCc3sc(Cl)cc3C2)cc1,308.05065,[M+H]+,20.0,val,COc1ccc(C(=O)N2CCc3sc(Cl)cc3C2)cc1 +456444,O=C(O)[C@H](c1ccccc1Cl)N1CCc2sccc2C1,308.05065,[M+H]+,20.0,val,O=C(O)[C@H](c1ccccc1Cl)N1CCc2sccc2C1 +456445,O=C(O)[C@H](c1ccccc1Cl)N1CCc2sccc2C1,308.05065,[M+H]+,20.0,val,O=C(O)[C@H](c1ccccc1Cl)N1CCc2sccc2C1 +456446,O=C(O)[C@H](c1ccccc1Cl)N1CCc2sccc2C1,308.05065,[M+H]+,30.0,val,O=C(O)[C@H](c1ccccc1Cl)N1CCc2sccc2C1 +456447,O=C(O)[C@H](c1ccccc1Cl)N1CCc2sccc2C1,308.05065,[M+H]+,60.0,val,O=C(O)[C@H](c1ccccc1Cl)N1CCc2sccc2C1 +456448,O=C(O)[C@H](c1ccccc1Cl)N1CCc2sccc2C1,308.05065,[M+H]+,15.0,val,O=C(O)[C@H](c1ccccc1Cl)N1CCc2sccc2C1 +456449,O=C(O)[C@H](c1ccccc1Cl)N1CCc2sccc2C1,308.05065,[M+H]+,20.0,val,O=C(O)[C@H](c1ccccc1Cl)N1CCc2sccc2C1 +456450,O=C(O)[C@H](c1ccccc1Cl)N1CCc2sccc2C1,308.05065,[M+H]+,60.0,val,O=C(O)[C@H](c1ccccc1Cl)N1CCc2sccc2C1 +456451,O=C(O)[C@H](c1ccccc1Cl)N1CCc2sccc2C1,308.05065,[M+H]+,20.0,val,O=C(O)[C@H](c1ccccc1Cl)N1CCc2sccc2C1 +456452,Cc1c(C(=O)c2ccc(Cl)cc2)n(C)c(CC(=O)O)c1,292.0735,[M+H]+,20.0,val,Cc1cc(CC(=O)O)n(C)c1C(=O)c1ccc(Cl)cc1 +456453,Cc1c(C(=O)c2ccc(Cl)cc2)n(C)c(CC(=O)O)c1,292.0735,[M+H]+,20.0,val,Cc1cc(CC(=O)O)n(C)c1C(=O)c1ccc(Cl)cc1 +456454,Cc1c(C(=O)c2ccc(Cl)cc2)n(C)c(CC(=O)O)c1,292.0735,[M+H]+,60.0,val,Cc1cc(CC(=O)O)n(C)c1C(=O)c1ccc(Cl)cc1 +456455,Cc1c(C(=O)c2ccc(Cl)cc2)n(C)c(CC(=O)O)c1,292.0735,[M+H]+,15.0,val,Cc1cc(CC(=O)O)n(C)c1C(=O)c1ccc(Cl)cc1 +456456,Cc1c(C(=O)c2ccc(Cl)cc2)n(C)c(CC(=O)O)c1,292.0735,[M+H]+,20.0,val,Cc1cc(CC(=O)O)n(C)c1C(=O)c1ccc(Cl)cc1 +456457,Cc1c(C(=O)c2ccc(Cl)cc2)n(C)c(CC(=O)O)c1,292.0735,[M+H]+,20.0,val,Cc1cc(CC(=O)O)n(C)c1C(=O)c1ccc(Cl)cc1 +456458,Cc1c(C(=O)c2ccc(Cl)cc2)n(C)c(CC(=O)O)c1,292.0735,[M+H]+,20.0,val,Cc1cc(CC(=O)O)n(C)c1C(=O)c1ccc(Cl)cc1 +456459,Cc1c(C(=O)c2ccc(Cl)cc2)n(C)c(CC(=O)O)c1,292.0735,[M+H]+,30.0,val,Cc1cc(CC(=O)O)n(C)c1C(=O)c1ccc(Cl)cc1 +456460,Cc1c(C(=O)c2ccc(Cl)cc2)n(C)c(CC(=O)O)c1,292.0735,[M+H]+,60.0,val,Cc1cc(CC(=O)O)n(C)c1C(=O)c1ccc(Cl)cc1 +456461,Cc1c(C(=O)c2ccc(Cl)cc2)n(C)c(CC(=O)O)c1,292.0735,[M+H]+,15.0,val,Cc1cc(CC(=O)O)n(C)c1C(=O)c1ccc(Cl)cc1 +456462,Cc1c(C(=O)c2ccc(Cl)cc2)n(C)c(CC(=O)O)c1,292.0735,[M+H]+,20.0,val,Cc1cc(CC(=O)O)n(C)c1C(=O)c1ccc(Cl)cc1 +456463,Cc1c(C(=O)c2ccc(Cl)cc2)n(C)c(CC(=O)O)c1,292.0735,[M+H]+,60.0,val,Cc1cc(CC(=O)O)n(C)c1C(=O)c1ccc(Cl)cc1 +456464,Cc1c(C(=O)c2ccc(Cl)cc2)n(C)c(CC(=O)O)c1,292.0735,[M+H]+,20.0,val,Cc1cc(CC(=O)O)n(C)c1C(=O)c1ccc(Cl)cc1 +456465,COc1c(-c2cn3nc(C)c(S(N)(=O)=O)c3nc2)ccc(OC(F)F)c1,383.06311,[M-H]-,20.0,val,COc1cc(OC(F)F)ccc1-c1cnc2c(S(N)(=O)=O)c(C)nn2c1 +456466,COc1c(-c2cn3nc(C)c(S(N)(=O)=O)c3nc2)ccc(OC(F)F)c1,383.06311,[M-H]-,20.0,val,COc1cc(OC(F)F)ccc1-c1cnc2c(S(N)(=O)=O)c(C)nn2c1 +456467,COc1c(-c2cn3nc(C)c(S(N)(=O)=O)c3nc2)ccc(OC(F)F)c1,383.06311,[M-H]-,60.0,val,COc1cc(OC(F)F)ccc1-c1cnc2c(S(N)(=O)=O)c(C)nn2c1 +456468,COc1c(-c2cn3nc(C)c(S(N)(=O)=O)c3nc2)ccc(OC(F)F)c1,383.06311,[M-H]-,20.0,val,COc1cc(OC(F)F)ccc1-c1cnc2c(S(N)(=O)=O)c(C)nn2c1 +456469,COc1c(-c2cn3nc(C)c(S(N)(=O)=O)c3nc2)ccc(OC(F)F)c1,383.06311,[M-H]-,45.0,val,COc1cc(OC(F)F)ccc1-c1cnc2c(S(N)(=O)=O)c(C)nn2c1 +456470,COc1c(-c2cn3nc(C)c(S(N)(=O)=O)c3nc2)ccc(OC(F)F)c1,429.06858,[M+FA]-,20.0,val,COc1cc(OC(F)F)ccc1-c1cnc2c(S(N)(=O)=O)c(C)nn2c1 +456471,COc1c(-c2cn3nc(C)c(S(N)(=O)=O)c3nc2)ccc(OC(F)F)c1,429.06858,[M+FA]-,20.0,val,COc1cc(OC(F)F)ccc1-c1cnc2c(S(N)(=O)=O)c(C)nn2c1 +456472,COc1c(-c2cn3nc(C)c(S(N)(=O)=O)c3nc2)ccc(OC(F)F)c1,429.06858,[M+FA]-,60.0,val,COc1cc(OC(F)F)ccc1-c1cnc2c(S(N)(=O)=O)c(C)nn2c1 +456473,COc1c(-c2cn3nc(C)c(S(N)(=O)=O)c3nc2)ccc(OC(F)F)c1,429.06858,[M+FA]-,15.0,val,COc1cc(OC(F)F)ccc1-c1cnc2c(S(N)(=O)=O)c(C)nn2c1 +456474,COc1c(-c2cn3nc(C)c(S(N)(=O)=O)c3nc2)ccc(OC(F)F)c1,429.06858,[M+FA]-,20.0,val,COc1cc(OC(F)F)ccc1-c1cnc2c(S(N)(=O)=O)c(C)nn2c1 +456475,COc1c(-c2cn3nc(C)c(S(N)(=O)=O)c3nc2)ccc(OC(F)F)c1,385.07766,[M+H]+,20.0,val,COc1cc(OC(F)F)ccc1-c1cnc2c(S(N)(=O)=O)c(C)nn2c1 +456476,COc1c(-c2cn3nc(C)c(S(N)(=O)=O)c3nc2)ccc(OC(F)F)c1,385.07766,[M+H]+,20.0,val,COc1cc(OC(F)F)ccc1-c1cnc2c(S(N)(=O)=O)c(C)nn2c1 +456477,COc1c(-c2cn3nc(C)c(S(N)(=O)=O)c3nc2)ccc(OC(F)F)c1,385.07766,[M+H]+,60.0,val,COc1cc(OC(F)F)ccc1-c1cnc2c(S(N)(=O)=O)c(C)nn2c1 +456478,COc1c(-c2cn3nc(C)c(S(N)(=O)=O)c3nc2)ccc(OC(F)F)c1,385.07766,[M+H]+,30.0,val,COc1cc(OC(F)F)ccc1-c1cnc2c(S(N)(=O)=O)c(C)nn2c1 +456479,COc1c(-c2cn3nc(C)c(S(N)(=O)=O)c3nc2)ccc(OC(F)F)c1,385.07766,[M+H]+,20.0,val,COc1cc(OC(F)F)ccc1-c1cnc2c(S(N)(=O)=O)c(C)nn2c1 +456480,CN(Cc1ccccc1C(F)(F)F)C(=O)Cn1cc(C(=O)O)cn1,340.09145,[M-H]-,20.0,val,CN(Cc1ccccc1C(F)(F)F)C(=O)Cn1cc(C(=O)O)cn1 +456481,CN(Cc1ccccc1C(F)(F)F)C(=O)Cn1cc(C(=O)O)cn1,340.09145,[M-H]-,20.0,val,CN(Cc1ccccc1C(F)(F)F)C(=O)Cn1cc(C(=O)O)cn1 +456482,CN(Cc1ccccc1C(F)(F)F)C(=O)Cn1cc(C(=O)O)cn1,340.09145,[M-H]-,60.0,val,CN(Cc1ccccc1C(F)(F)F)C(=O)Cn1cc(C(=O)O)cn1 +456483,CN(Cc1ccccc1C(F)(F)F)C(=O)Cn1cc(C(=O)O)cn1,340.09145,[M-H]-,30.0,val,CN(Cc1ccccc1C(F)(F)F)C(=O)Cn1cc(C(=O)O)cn1 +456484,CN(Cc1ccccc1C(F)(F)F)C(=O)Cn1cc(C(=O)O)cn1,340.09145,[M-H]-,20.0,val,CN(Cc1ccccc1C(F)(F)F)C(=O)Cn1cc(C(=O)O)cn1 +456485,CN(Cc1ccccc1C(F)(F)F)C(=O)Cn1cc(C(=O)O)cn1,340.09145,[M-H]-,60.0,val,CN(Cc1ccccc1C(F)(F)F)C(=O)Cn1cc(C(=O)O)cn1 +456486,CN(Cc1ccccc1C(F)(F)F)C(=O)Cn1cc(C(=O)O)cn1,340.09145,[M-H]-,30.0,val,CN(Cc1ccccc1C(F)(F)F)C(=O)Cn1cc(C(=O)O)cn1 +456487,CN(Cc1ccccc1C(F)(F)F)C(=O)Cn1cc(C(=O)O)cn1,340.09145,[M-H]-,20.0,val,CN(Cc1ccccc1C(F)(F)F)C(=O)Cn1cc(C(=O)O)cn1 +456488,O=C(Cc1n[nH]c(=O)c2ccccc12)N1CCOC(C(F)(F)F)C1,340.09145,[M-H]-,20.0,val,O=C(Cc1n[nH]c(=O)c2ccccc12)N1CCOC(C(F)(F)F)C1 +456489,O=C(Cc1n[nH]c(=O)c2ccccc12)N1CCOC(C(F)(F)F)C1,340.09145,[M-H]-,20.0,val,O=C(Cc1n[nH]c(=O)c2ccccc12)N1CCOC(C(F)(F)F)C1 +456490,O=C(Cc1n[nH]c(=O)c2ccccc12)N1CCOC(C(F)(F)F)C1,340.09145,[M-H]-,60.0,val,O=C(Cc1n[nH]c(=O)c2ccccc12)N1CCOC(C(F)(F)F)C1 +456491,O=C(Cc1n[nH]c(=O)c2ccccc12)N1CCOC(C(F)(F)F)C1,340.09145,[M-H]-,20.0,val,O=C(Cc1n[nH]c(=O)c2ccccc12)N1CCOC(C(F)(F)F)C1 +456492,O=C(Cc1n[nH]c(=O)c2ccccc12)N1CCOC(C(F)(F)F)C1,340.09145,[M-H]-,45.0,val,O=C(Cc1n[nH]c(=O)c2ccccc12)N1CCOC(C(F)(F)F)C1 +456493,O=C(Nc1cnc(C(F)(F)F)cc1)c1coc(C2CCOCC2)n1,340.09145,[M-H]-,20.0,val,O=C(Nc1ccc(C(F)(F)F)nc1)c1coc(C2CCOCC2)n1 +456494,O=C(Nc1cnc(C(F)(F)F)cc1)c1coc(C2CCOCC2)n1,340.09145,[M-H]-,20.0,val,O=C(Nc1ccc(C(F)(F)F)nc1)c1coc(C2CCOCC2)n1 +456495,O=C(Nc1cnc(C(F)(F)F)cc1)c1coc(C2CCOCC2)n1,340.09145,[M-H]-,60.0,val,O=C(Nc1ccc(C(F)(F)F)nc1)c1coc(C2CCOCC2)n1 +456496,O=C(Nc1cnc(C(F)(F)F)cc1)c1coc(C2CCOCC2)n1,340.09145,[M-H]-,20.0,val,O=C(Nc1ccc(C(F)(F)F)nc1)c1coc(C2CCOCC2)n1 +456497,O=C(Nc1cnc(C(F)(F)F)cc1)c1coc(C2CCOCC2)n1,340.09145,[M-H]-,45.0,val,O=C(Nc1ccc(C(F)(F)F)nc1)c1coc(C2CCOCC2)n1 +456498,O=C(Nc1cnc(C(F)(F)F)cc1)c1coc(C2CCOCC2)n1,340.09145,[M-H]-,60.0,val,O=C(Nc1ccc(C(F)(F)F)nc1)c1coc(C2CCOCC2)n1 +456499,O=C(Nc1cnc(C(F)(F)F)cc1)c1coc(C2CCOCC2)n1,340.09145,[M-H]-,20.0,val,O=C(Nc1ccc(C(F)(F)F)nc1)c1coc(C2CCOCC2)n1 +456500,O=C(Nc1cnc(C(F)(F)F)cc1)c1coc(C2CCOCC2)n1,340.09145,[M-H]-,45.0,val,O=C(Nc1ccc(C(F)(F)F)nc1)c1coc(C2CCOCC2)n1 +456501,O=C(Nc1cnc(C(F)(F)F)cc1)c1coc(C2CCOCC2)n1,376.06813,[M+Cl]-,20.0,val,O=C(Nc1ccc(C(F)(F)F)nc1)c1coc(C2CCOCC2)n1 +456502,O=C(Nc1cnc(C(F)(F)F)cc1)c1coc(C2CCOCC2)n1,376.06813,[M+Cl]-,20.0,val,O=C(Nc1ccc(C(F)(F)F)nc1)c1coc(C2CCOCC2)n1 +456503,O=C(Nc1cnc(C(F)(F)F)cc1)c1coc(C2CCOCC2)n1,376.06813,[M+Cl]-,60.0,val,O=C(Nc1ccc(C(F)(F)F)nc1)c1coc(C2CCOCC2)n1 +456504,O=C(Nc1cnc(C(F)(F)F)cc1)c1coc(C2CCOCC2)n1,376.06813,[M+Cl]-,15.0,val,O=C(Nc1ccc(C(F)(F)F)nc1)c1coc(C2CCOCC2)n1 +456505,O=C(Nc1cnc(C(F)(F)F)cc1)c1coc(C2CCOCC2)n1,376.06813,[M+Cl]-,20.0,val,O=C(Nc1ccc(C(F)(F)F)nc1)c1coc(C2CCOCC2)n1 +456506,O=C(Nc1cnc(C(F)(F)F)cc1)c1coc(C2CCOCC2)n1,386.09693,[M+FA]-,20.0,val,O=C(Nc1ccc(C(F)(F)F)nc1)c1coc(C2CCOCC2)n1 +456507,O=C(Nc1cnc(C(F)(F)F)cc1)c1coc(C2CCOCC2)n1,386.09693,[M+FA]-,20.0,val,O=C(Nc1ccc(C(F)(F)F)nc1)c1coc(C2CCOCC2)n1 +456508,O=C(Nc1cnc(C(F)(F)F)cc1)c1coc(C2CCOCC2)n1,386.09693,[M+FA]-,60.0,val,O=C(Nc1ccc(C(F)(F)F)nc1)c1coc(C2CCOCC2)n1 +456509,O=C(Nc1cnc(C(F)(F)F)cc1)c1coc(C2CCOCC2)n1,386.09693,[M+FA]-,20.0,val,O=C(Nc1ccc(C(F)(F)F)nc1)c1coc(C2CCOCC2)n1 +456510,CN(Cc1ccccc1C(F)(F)F)C(=O)Cn1cc(C(=O)O)cn1,342.106,[M+H]+,20.0,val,CN(Cc1ccccc1C(F)(F)F)C(=O)Cn1cc(C(=O)O)cn1 +456511,CN(Cc1ccccc1C(F)(F)F)C(=O)Cn1cc(C(=O)O)cn1,342.106,[M+H]+,20.0,val,CN(Cc1ccccc1C(F)(F)F)C(=O)Cn1cc(C(=O)O)cn1 +456512,CN(Cc1ccccc1C(F)(F)F)C(=O)Cn1cc(C(=O)O)cn1,342.106,[M+H]+,60.0,val,CN(Cc1ccccc1C(F)(F)F)C(=O)Cn1cc(C(=O)O)cn1 +456513,CN(Cc1ccccc1C(F)(F)F)C(=O)Cn1cc(C(=O)O)cn1,342.106,[M+H]+,30.0,val,CN(Cc1ccccc1C(F)(F)F)C(=O)Cn1cc(C(=O)O)cn1 +456514,CN(Cc1ccccc1C(F)(F)F)C(=O)Cn1cc(C(=O)O)cn1,342.106,[M+H]+,20.0,val,CN(Cc1ccccc1C(F)(F)F)C(=O)Cn1cc(C(=O)O)cn1 +456515,O=C(Nc1cnc(C(F)(F)F)cc1)c1coc(C2CCOCC2)n1,342.106,[M+H]+,20.0,val,O=C(Nc1ccc(C(F)(F)F)nc1)c1coc(C2CCOCC2)n1 +456516,O=C(Nc1cnc(C(F)(F)F)cc1)c1coc(C2CCOCC2)n1,342.106,[M+H]+,20.0,val,O=C(Nc1ccc(C(F)(F)F)nc1)c1coc(C2CCOCC2)n1 +456517,O=C(Nc1cnc(C(F)(F)F)cc1)c1coc(C2CCOCC2)n1,342.106,[M+H]+,30.0,val,O=C(Nc1ccc(C(F)(F)F)nc1)c1coc(C2CCOCC2)n1 +456518,O=C(Nc1cnc(C(F)(F)F)cc1)c1coc(C2CCOCC2)n1,342.106,[M+H]+,60.0,val,O=C(Nc1ccc(C(F)(F)F)nc1)c1coc(C2CCOCC2)n1 +456519,O=C(Nc1cnc(C(F)(F)F)cc1)c1coc(C2CCOCC2)n1,342.106,[M+H]+,15.0,val,O=C(Nc1ccc(C(F)(F)F)nc1)c1coc(C2CCOCC2)n1 +456520,O=C(Nc1cnc(C(F)(F)F)cc1)c1coc(C2CCOCC2)n1,342.106,[M+H]+,20.0,val,O=C(Nc1ccc(C(F)(F)F)nc1)c1coc(C2CCOCC2)n1 +456521,O=C(Nc1cnc(C(F)(F)F)cc1)c1coc(C2CCOCC2)n1,342.106,[M+H]+,60.0,val,O=C(Nc1ccc(C(F)(F)F)nc1)c1coc(C2CCOCC2)n1 +456522,O=C(Nc1cnc(C(F)(F)F)cc1)c1coc(C2CCOCC2)n1,342.106,[M+H]+,20.0,val,O=C(Nc1ccc(C(F)(F)F)nc1)c1coc(C2CCOCC2)n1 +456523,O=C(Cc1n[nH]c(=O)c2ccccc12)N1CCOC(C(F)(F)F)C1,342.106,[M+H]+,20.0,val,O=C(Cc1n[nH]c(=O)c2ccccc12)N1CCOC(C(F)(F)F)C1 +456524,O=C(Cc1n[nH]c(=O)c2ccccc12)N1CCOC(C(F)(F)F)C1,342.106,[M+H]+,20.0,val,O=C(Cc1n[nH]c(=O)c2ccccc12)N1CCOC(C(F)(F)F)C1 +456525,O=C(Cc1n[nH]c(=O)c2ccccc12)N1CCOC(C(F)(F)F)C1,342.106,[M+H]+,60.0,val,O=C(Cc1n[nH]c(=O)c2ccccc12)N1CCOC(C(F)(F)F)C1 +456526,O=C(Cc1n[nH]c(=O)c2ccccc12)N1CCOC(C(F)(F)F)C1,342.106,[M+H]+,30.0,val,O=C(Cc1n[nH]c(=O)c2ccccc12)N1CCOC(C(F)(F)F)C1 +456527,O=C(Cc1n[nH]c(=O)c2ccccc12)N1CCOC(C(F)(F)F)C1,342.106,[M+H]+,20.0,val,O=C(Cc1n[nH]c(=O)c2ccccc12)N1CCOC(C(F)(F)F)C1 +456528,Cc1c(C(=O)N2CCC[C@H]2C(=O)O)oc2c1cccc2F,290.08341,[M-H]-,20.0,val,Cc1c(C(=O)N2CCC[C@H]2C(=O)O)oc2c(F)cccc12 +456529,Cc1c(C(=O)N2CCC[C@H]2C(=O)O)oc2c1cccc2F,290.08341,[M-H]-,20.0,val,Cc1c(C(=O)N2CCC[C@H]2C(=O)O)oc2c(F)cccc12 +456530,Cc1c(C(=O)N2CCC[C@H]2C(=O)O)oc2c1cccc2F,290.08341,[M-H]-,60.0,val,Cc1c(C(=O)N2CCC[C@H]2C(=O)O)oc2c(F)cccc12 +456531,Cc1c(C(=O)N2CCC[C@H]2C(=O)O)oc2c1cccc2F,290.08341,[M-H]-,30.0,val,Cc1c(C(=O)N2CCC[C@H]2C(=O)O)oc2c(F)cccc12 +456532,Cc1c(C(=O)N2CCC[C@H]2C(=O)O)oc2c1cccc2F,290.08341,[M-H]-,20.0,val,Cc1c(C(=O)N2CCC[C@H]2C(=O)O)oc2c(F)cccc12 +456533,Cc1c(C(=O)N2CCC[C@H]2C(=O)O)oc2c1cccc2F,290.08341,[M-H]-,60.0,val,Cc1c(C(=O)N2CCC[C@H]2C(=O)O)oc2c(F)cccc12 +456534,Cc1c(C(=O)N2CCC[C@H]2C(=O)O)oc2c1cccc2F,290.08341,[M-H]-,30.0,val,Cc1c(C(=O)N2CCC[C@H]2C(=O)O)oc2c(F)cccc12 +456535,Cc1c(C(=O)N2CCC[C@H]2C(=O)O)oc2c1cccc2F,290.08341,[M-H]-,20.0,val,Cc1c(C(=O)N2CCC[C@H]2C(=O)O)oc2c(F)cccc12 +456536,Cc1c(C(=O)N2CCC[C@H]2C(=O)O)oc2c1cccc2F,292.09796,[M+H]+,20.0,val,Cc1c(C(=O)N2CCC[C@H]2C(=O)O)oc2c(F)cccc12 +456537,Cc1c(C(=O)N2CCC[C@H]2C(=O)O)oc2c1cccc2F,292.09796,[M+H]+,20.0,val,Cc1c(C(=O)N2CCC[C@H]2C(=O)O)oc2c(F)cccc12 +456538,Cc1c(C(=O)N2CCC[C@H]2C(=O)O)oc2c1cccc2F,292.09796,[M+H]+,60.0,val,Cc1c(C(=O)N2CCC[C@H]2C(=O)O)oc2c(F)cccc12 +456539,Cc1c(C(=O)N2CCC[C@H]2C(=O)O)oc2c1cccc2F,292.09796,[M+H]+,30.0,val,Cc1c(C(=O)N2CCC[C@H]2C(=O)O)oc2c(F)cccc12 +456540,Cc1c(C(=O)N2CCC[C@H]2C(=O)O)oc2c1cccc2F,292.09796,[M+H]+,20.0,val,Cc1c(C(=O)N2CCC[C@H]2C(=O)O)oc2c(F)cccc12 +456541,O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1cnccc1,269.09317,[M-H]-,20.0,val,O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1cccnc1 +456542,O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1cnccc1,269.09317,[M-H]-,20.0,val,O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1cccnc1 +456543,O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1cnccc1,269.09317,[M-H]-,60.0,val,O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1cccnc1 +456544,O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1cnccc1,269.09317,[M-H]-,30.0,val,O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1cccnc1 +456545,O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1cnccc1,269.09317,[M-H]-,20.0,val,O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1cccnc1 +456546,O=C(NC(Cc1ccccc1)C(=O)O)c1cnccc1,269.09317,[M-H]-,30.0,val,O=C(NC(Cc1ccccc1)C(=O)O)c1cccnc1 +456547,O=C(NC(Cc1ccccc1)C(=O)O)c1cnccc1,269.09317,[M-H]-,30.0,val,O=C(NC(Cc1ccccc1)C(=O)O)c1cccnc1 +456548,O=C(NC(Cc1ccccc1)C(=O)O)c1cnccc1,269.09317,[M-H]-,20.0,val,O=C(NC(Cc1ccccc1)C(=O)O)c1cccnc1 +456549,O=C(NC(Cc1ccccc1)C(=O)O)c1cnccc1,269.09317,[M-H]-,60.0,val,O=C(NC(Cc1ccccc1)C(=O)O)c1cccnc1 +456550,O=C(NC(Cc1ccccc1)C(=O)O)c1cnccc1,269.09317,[M-H]-,30.0,val,O=C(NC(Cc1ccccc1)C(=O)O)c1cccnc1 +456551,O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1cnccc1,271.10772,[M+H]+,20.0,val,O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1cccnc1 +456552,O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1cnccc1,271.10772,[M+H]+,20.0,val,O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1cccnc1 +456553,O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1cnccc1,271.10772,[M+H]+,60.0,val,O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1cccnc1 +456554,O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1cnccc1,271.10772,[M+H]+,30.0,val,O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1cccnc1 +456555,O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1cnccc1,271.10772,[M+H]+,20.0,val,O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1cccnc1 +456556,O=C(NC(Cc1ccccc1)C(=O)O)c1cnccc1,271.10772,[M+H]+,20.0,val,O=C(NC(Cc1ccccc1)C(=O)O)c1cccnc1 +456557,O=C(NC(Cc1ccccc1)C(=O)O)c1cnccc1,271.10772,[M+H]+,20.0,val,O=C(NC(Cc1ccccc1)C(=O)O)c1cccnc1 +456558,O=C(NC(Cc1ccccc1)C(=O)O)c1cnccc1,271.10772,[M+H]+,30.0,val,O=C(NC(Cc1ccccc1)C(=O)O)c1cccnc1 +456559,O=C(NC(Cc1ccccc1)C(=O)O)c1cnccc1,271.10772,[M+H]+,60.0,val,O=C(NC(Cc1ccccc1)C(=O)O)c1cccnc1 +456560,O=C(NC(Cc1ccccc1)C(=O)O)c1cnccc1,271.10772,[M+H]+,20.0,val,O=C(NC(Cc1ccccc1)C(=O)O)c1cccnc1 +456561,O=C(NC(Cc1ccccc1)C(=O)O)c1cnccc1,271.10772,[M+H]+,45.0,val,O=C(NC(Cc1ccccc1)C(=O)O)c1cccnc1 +456562,O=C(NC(Cc1ccccc1)C(=O)O)c1cnccc1,271.10772,[M+H]+,60.0,val,O=C(NC(Cc1ccccc1)C(=O)O)c1cccnc1 +456563,O=C(NC(Cc1ccccc1)C(=O)O)c1cnccc1,271.10772,[M+H]+,20.0,val,O=C(NC(Cc1ccccc1)C(=O)O)c1cccnc1 +456564,CCOc1ccc(S(=O)(=O)Nc2nccs2)c2ccccc12,333.03731,[M-H]-,20.0,val,CCOc1ccc(S(=O)(=O)Nc2nccs2)c2ccccc12 +456565,CCOc1ccc(S(=O)(=O)Nc2nccs2)c2ccccc12,333.03731,[M-H]-,20.0,val,CCOc1ccc(S(=O)(=O)Nc2nccs2)c2ccccc12 +456566,CCOc1ccc(S(=O)(=O)Nc2nccs2)c2ccccc12,333.03731,[M-H]-,60.0,val,CCOc1ccc(S(=O)(=O)Nc2nccs2)c2ccccc12 +456567,CCOc1ccc(S(=O)(=O)Nc2nccs2)c2ccccc12,333.03731,[M-H]-,30.0,val,CCOc1ccc(S(=O)(=O)Nc2nccs2)c2ccccc12 +456568,CCOc1ccc(S(=O)(=O)Nc2nccs2)c2ccccc12,333.03731,[M-H]-,20.0,val,CCOc1ccc(S(=O)(=O)Nc2nccs2)c2ccccc12 +456569,CCOc1ccc(S(=O)(=O)Nc2nccs2)c2ccccc12,333.03731,[M-H]-,30.0,val,CCOc1ccc(S(=O)(=O)Nc2nccs2)c2ccccc12 +456570,CCOc1ccc(S(=O)(=O)Nc2nccs2)c2ccccc12,333.03731,[M-H]-,60.0,val,CCOc1ccc(S(=O)(=O)Nc2nccs2)c2ccccc12 +456571,CCOc1ccc(S(=O)(=O)Nc2nccs2)c2ccccc12,333.03731,[M-H]-,20.0,val,CCOc1ccc(S(=O)(=O)Nc2nccs2)c2ccccc12 +456572,Cc1sc2nc(CS(=O)(=O)c3ccccc3)[nH]c(=O)c2c1C,333.03731,[M-H]-,20.0,val,Cc1sc2nc(CS(=O)(=O)c3ccccc3)[nH]c(=O)c2c1C +456573,Cc1sc2nc(CS(=O)(=O)c3ccccc3)[nH]c(=O)c2c1C,333.03731,[M-H]-,20.0,val,Cc1sc2nc(CS(=O)(=O)c3ccccc3)[nH]c(=O)c2c1C +456574,Cc1sc2nc(CS(=O)(=O)c3ccccc3)[nH]c(=O)c2c1C,333.03731,[M-H]-,60.0,val,Cc1sc2nc(CS(=O)(=O)c3ccccc3)[nH]c(=O)c2c1C +456575,Cc1sc2nc(CS(=O)(=O)c3ccccc3)[nH]c(=O)c2c1C,333.03731,[M-H]-,30.0,val,Cc1sc2nc(CS(=O)(=O)c3ccccc3)[nH]c(=O)c2c1C +456576,Cc1sc2nc(CS(=O)(=O)c3ccccc3)[nH]c(=O)c2c1C,333.03731,[M-H]-,20.0,val,Cc1sc2nc(CS(=O)(=O)c3ccccc3)[nH]c(=O)c2c1C +456577,Cc1sc2nc(CS(=O)(=O)c3ccccc3)[nH]c(=O)c2c1C,333.03731,[M-H]-,45.0,val,Cc1sc2nc(CS(=O)(=O)c3ccccc3)[nH]c(=O)c2c1C +456578,Cc1sc2nc(CS(=O)(=O)c3ccccc3)[nH]c(=O)c2c1C,333.03731,[M-H]-,60.0,val,Cc1sc2nc(CS(=O)(=O)c3ccccc3)[nH]c(=O)c2c1C +456579,Cc1sc2nc(CS(=O)(=O)c3ccccc3)[nH]c(=O)c2c1C,333.03731,[M-H]-,20.0,val,Cc1sc2nc(CS(=O)(=O)c3ccccc3)[nH]c(=O)c2c1C +456580,Cc1sc2nc(CS(=O)(=O)c3ccccc3)[nH]c(=O)c2c1C,335.05186,[M+H]+,20.0,val,Cc1sc2nc(CS(=O)(=O)c3ccccc3)[nH]c(=O)c2c1C +456581,Cc1sc2nc(CS(=O)(=O)c3ccccc3)[nH]c(=O)c2c1C,335.05186,[M+H]+,20.0,val,Cc1sc2nc(CS(=O)(=O)c3ccccc3)[nH]c(=O)c2c1C +456582,Cc1sc2nc(CS(=O)(=O)c3ccccc3)[nH]c(=O)c2c1C,335.05186,[M+H]+,60.0,val,Cc1sc2nc(CS(=O)(=O)c3ccccc3)[nH]c(=O)c2c1C +456583,Cc1sc2nc(CS(=O)(=O)c3ccccc3)[nH]c(=O)c2c1C,335.05186,[M+H]+,30.0,val,Cc1sc2nc(CS(=O)(=O)c3ccccc3)[nH]c(=O)c2c1C +456584,Cc1sc2nc(CS(=O)(=O)c3ccccc3)[nH]c(=O)c2c1C,335.05186,[M+H]+,20.0,val,Cc1sc2nc(CS(=O)(=O)c3ccccc3)[nH]c(=O)c2c1C +456585,CCOc1ccc(NS(=O)(=O)c2ccc3ncsc3c2)cc1,335.05186,[M+H]+,20.0,val,CCOc1ccc(NS(=O)(=O)c2ccc3ncsc3c2)cc1 +456586,CCOc1ccc(NS(=O)(=O)c2ccc3ncsc3c2)cc1,335.05186,[M+H]+,20.0,val,CCOc1ccc(NS(=O)(=O)c2ccc3ncsc3c2)cc1 +456587,CCOc1ccc(NS(=O)(=O)c2ccc3ncsc3c2)cc1,335.05186,[M+H]+,60.0,val,CCOc1ccc(NS(=O)(=O)c2ccc3ncsc3c2)cc1 +456588,CCOc1ccc(NS(=O)(=O)c2ccc3ncsc3c2)cc1,335.05186,[M+H]+,15.0,val,CCOc1ccc(NS(=O)(=O)c2ccc3ncsc3c2)cc1 +456589,CCOc1ccc(NS(=O)(=O)c2ccc3ncsc3c2)cc1,335.05186,[M+H]+,20.0,val,CCOc1ccc(NS(=O)(=O)c2ccc3ncsc3c2)cc1 +456590,CCOc1ccc(S(=O)(=O)Nc2nccs2)c2ccccc12,335.05186,[M+H]+,20.0,val,CCOc1ccc(S(=O)(=O)Nc2nccs2)c2ccccc12 +456591,CCOc1ccc(S(=O)(=O)Nc2nccs2)c2ccccc12,335.05186,[M+H]+,20.0,val,CCOc1ccc(S(=O)(=O)Nc2nccs2)c2ccccc12 +456592,CCOc1ccc(S(=O)(=O)Nc2nccs2)c2ccccc12,335.05186,[M+H]+,60.0,val,CCOc1ccc(S(=O)(=O)Nc2nccs2)c2ccccc12 +456593,CCOc1ccc(S(=O)(=O)Nc2nccs2)c2ccccc12,335.05186,[M+H]+,30.0,val,CCOc1ccc(S(=O)(=O)Nc2nccs2)c2ccccc12 +456594,CCOc1ccc(S(=O)(=O)Nc2nccs2)c2ccccc12,335.05186,[M+H]+,20.0,val,CCOc1ccc(S(=O)(=O)Nc2nccs2)c2ccccc12 +456595,CCOc1ccc(S(=O)(=O)Nc2nccs2)c2ccccc12,335.05186,[M+H]+,60.0,val,CCOc1ccc(S(=O)(=O)Nc2nccs2)c2ccccc12 +456596,CCOc1ccc(S(=O)(=O)Nc2nccs2)c2ccccc12,335.05186,[M+H]+,30.0,val,CCOc1ccc(S(=O)(=O)Nc2nccs2)c2ccccc12 +456597,CCOc1ccc(S(=O)(=O)Nc2nccs2)c2ccccc12,335.05186,[M+H]+,20.0,val,CCOc1ccc(S(=O)(=O)Nc2nccs2)c2ccccc12 +456598,O=C(O)COc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O,317.07791,[M-H]-,20.0,val,O=C(O)COc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O +456599,O=C(O)COc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O,317.07791,[M-H]-,20.0,val,O=C(O)COc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O +456600,O=C(O)COc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O,317.07791,[M-H]-,60.0,val,O=C(O)COc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O +456601,O=C(O)COc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O,317.07791,[M-H]-,15.0,val,O=C(O)COc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O +456602,O=C(O)COc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O,317.07791,[M-H]-,20.0,val,O=C(O)COc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O +456603,O=C(O)COc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O,317.07791,[M-H]-,60.0,val,O=C(O)COc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O +456604,O=C(O)COc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O,317.07791,[M-H]-,15.0,val,O=C(O)COc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O +456605,O=C(O)COc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O,317.07791,[M-H]-,20.0,val,O=C(O)COc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O +456606,O=C(O)COc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O,319.09246,[M+H]+,20.0,val,O=C(O)COc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O +456607,O=C(O)COc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O,319.09246,[M+H]+,20.0,val,O=C(O)COc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O +456608,O=C(O)COc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O,319.09246,[M+H]+,60.0,val,O=C(O)COc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O +456609,O=C(O)COc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O,319.09246,[M+H]+,30.0,val,O=C(O)COc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O +456610,O=C(O)COc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O,319.09246,[M+H]+,20.0,val,O=C(O)COc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O +456611,COc1ccccc1-c1noc(-c2cnc(C)nc2C)n1,283.11895,[M+H]+,20.0,val,COc1ccccc1-c1noc(-c2cnc(C)nc2C)n1 +456612,COc1ccccc1-c1noc(-c2cnc(C)nc2C)n1,283.11895,[M+H]+,20.0,val,COc1ccccc1-c1noc(-c2cnc(C)nc2C)n1 +456613,COc1ccccc1-c1noc(-c2cnc(C)nc2C)n1,283.11895,[M+H]+,60.0,val,COc1ccccc1-c1noc(-c2cnc(C)nc2C)n1 +456614,COc1ccccc1-c1noc(-c2cnc(C)nc2C)n1,283.11895,[M+H]+,30.0,val,COc1ccccc1-c1noc(-c2cnc(C)nc2C)n1 +456615,COc1ccccc1-c1noc(-c2cnc(C)nc2C)n1,283.11895,[M+H]+,20.0,val,COc1ccccc1-c1noc(-c2cnc(C)nc2C)n1 +456616,COc1ccccc1-c1noc(-c2cnc(C)nc2C)n1,283.11895,[M+H]+,60.0,val,COc1ccccc1-c1noc(-c2cnc(C)nc2C)n1 +456617,COc1ccccc1-c1noc(-c2cnc(C)nc2C)n1,283.11895,[M+H]+,30.0,val,COc1ccccc1-c1noc(-c2cnc(C)nc2C)n1 +456618,COc1ccccc1-c1noc(-c2cnc(C)nc2C)n1,283.11895,[M+H]+,20.0,val,COc1ccccc1-c1noc(-c2cnc(C)nc2C)n1 +456619,C/C(=C1/C(=O)Nc2c1cc(NC(N)=O)cc2)c1ccc[nH]1,281.1044,[M-H]-,20.0,val,C/C(=C1/C(=O)Nc2ccc(NC(N)=O)cc21)c1ccc[nH]1 +456620,C/C(=C1/C(=O)Nc2c1cc(NC(N)=O)cc2)c1ccc[nH]1,281.1044,[M-H]-,20.0,val,C/C(=C1/C(=O)Nc2ccc(NC(N)=O)cc21)c1ccc[nH]1 +456621,C/C(=C1/C(=O)Nc2c1cc(NC(N)=O)cc2)c1ccc[nH]1,281.1044,[M-H]-,60.0,val,C/C(=C1/C(=O)Nc2ccc(NC(N)=O)cc21)c1ccc[nH]1 +456622,C/C(=C1/C(=O)Nc2c1cc(NC(N)=O)cc2)c1ccc[nH]1,281.1044,[M-H]-,30.0,val,C/C(=C1/C(=O)Nc2ccc(NC(N)=O)cc21)c1ccc[nH]1 +456623,C/C(=C1/C(=O)Nc2c1cc(NC(N)=O)cc2)c1ccc[nH]1,281.1044,[M-H]-,20.0,val,C/C(=C1/C(=O)Nc2ccc(NC(N)=O)cc21)c1ccc[nH]1 +456624,C/C(=C1/C(=O)Nc2c1cc(NC(N)=O)cc2)c1ccc[nH]1,281.1044,[M-H]-,60.0,val,C/C(=C1/C(=O)Nc2ccc(NC(N)=O)cc21)c1ccc[nH]1 +456625,C/C(=C1/C(=O)Nc2c1cc(NC(N)=O)cc2)c1ccc[nH]1,281.1044,[M-H]-,30.0,val,C/C(=C1/C(=O)Nc2ccc(NC(N)=O)cc21)c1ccc[nH]1 +456626,C/C(=C1/C(=O)Nc2c1cc(NC(N)=O)cc2)c1ccc[nH]1,281.1044,[M-H]-,20.0,val,C/C(=C1/C(=O)Nc2ccc(NC(N)=O)cc21)c1ccc[nH]1 +456627,C/C(=C1/C(=O)Nc2c1cc(NC(N)=O)cc2)c1ccc[nH]1,317.08108,[M+Cl]-,20.0,val,C/C(=C1/C(=O)Nc2ccc(NC(N)=O)cc21)c1ccc[nH]1 +456628,C/C(=C1/C(=O)Nc2c1cc(NC(N)=O)cc2)c1ccc[nH]1,317.08108,[M+Cl]-,20.0,val,C/C(=C1/C(=O)Nc2ccc(NC(N)=O)cc21)c1ccc[nH]1 +456629,C/C(=C1/C(=O)Nc2c1cc(NC(N)=O)cc2)c1ccc[nH]1,317.08108,[M+Cl]-,60.0,val,C/C(=C1/C(=O)Nc2ccc(NC(N)=O)cc21)c1ccc[nH]1 +456630,C/C(=C1/C(=O)Nc2c1cc(NC(N)=O)cc2)c1ccc[nH]1,317.08108,[M+Cl]-,15.0,val,C/C(=C1/C(=O)Nc2ccc(NC(N)=O)cc21)c1ccc[nH]1 +456631,C/C(=C1/C(=O)Nc2c1cc(NC(N)=O)cc2)c1ccc[nH]1,317.08108,[M+Cl]-,20.0,val,C/C(=C1/C(=O)Nc2ccc(NC(N)=O)cc21)c1ccc[nH]1 +456632,C/C(=C1/C(=O)Nc2c1cc(NC(N)=O)cc2)c1ccc[nH]1,327.10988,[M+FA]-,20.0,val,C/C(=C1/C(=O)Nc2ccc(NC(N)=O)cc21)c1ccc[nH]1 +456633,C/C(=C1/C(=O)Nc2c1cc(NC(N)=O)cc2)c1ccc[nH]1,327.10988,[M+FA]-,20.0,val,C/C(=C1/C(=O)Nc2ccc(NC(N)=O)cc21)c1ccc[nH]1 +456634,C/C(=C1/C(=O)Nc2c1cc(NC(N)=O)cc2)c1ccc[nH]1,327.10988,[M+FA]-,60.0,val,C/C(=C1/C(=O)Nc2ccc(NC(N)=O)cc21)c1ccc[nH]1 +456635,C/C(=C1/C(=O)Nc2c1cc(NC(N)=O)cc2)c1ccc[nH]1,327.10988,[M+FA]-,15.0,val,C/C(=C1/C(=O)Nc2ccc(NC(N)=O)cc21)c1ccc[nH]1 +456636,C/C(=C1/C(=O)Nc2c1cc(NC(N)=O)cc2)c1ccc[nH]1,327.10988,[M+FA]-,20.0,val,C/C(=C1/C(=O)Nc2ccc(NC(N)=O)cc21)c1ccc[nH]1 +456637,C/C(=C1/C(=O)Nc2c1cc(NC(N)=O)cc2)c1ccc[nH]1,283.11895,[M+H]+,20.0,val,C/C(=C1/C(=O)Nc2ccc(NC(N)=O)cc21)c1ccc[nH]1 +456638,C/C(=C1/C(=O)Nc2c1cc(NC(N)=O)cc2)c1ccc[nH]1,283.11895,[M+H]+,20.0,val,C/C(=C1/C(=O)Nc2ccc(NC(N)=O)cc21)c1ccc[nH]1 +456639,C/C(=C1/C(=O)Nc2c1cc(NC(N)=O)cc2)c1ccc[nH]1,283.11895,[M+H]+,60.0,val,C/C(=C1/C(=O)Nc2ccc(NC(N)=O)cc21)c1ccc[nH]1 +456640,C/C(=C1/C(=O)Nc2c1cc(NC(N)=O)cc2)c1ccc[nH]1,283.11895,[M+H]+,30.0,val,C/C(=C1/C(=O)Nc2ccc(NC(N)=O)cc21)c1ccc[nH]1 +456641,C/C(=C1/C(=O)Nc2c1cc(NC(N)=O)cc2)c1ccc[nH]1,283.11895,[M+H]+,20.0,val,C/C(=C1/C(=O)Nc2ccc(NC(N)=O)cc21)c1ccc[nH]1 +456642,O=C(NCCn1ccnc1)c1c[nH]c(=O)c2ccccc12,281.1044,[M-H]-,20.0,val,O=C(NCCn1ccnc1)c1c[nH]c(=O)c2ccccc12 +456643,O=C(NCCn1ccnc1)c1c[nH]c(=O)c2ccccc12,281.1044,[M-H]-,20.0,val,O=C(NCCn1ccnc1)c1c[nH]c(=O)c2ccccc12 +456644,O=C(NCCn1ccnc1)c1c[nH]c(=O)c2ccccc12,281.1044,[M-H]-,45.0,val,O=C(NCCn1ccnc1)c1c[nH]c(=O)c2ccccc12 +456645,O=C(NCCn1ccnc1)c1c[nH]c(=O)c2ccccc12,281.1044,[M-H]-,60.0,val,O=C(NCCn1ccnc1)c1c[nH]c(=O)c2ccccc12 +456646,O=C(NCCn1ccnc1)c1c[nH]c(=O)c2ccccc12,281.1044,[M-H]-,20.0,val,O=C(NCCn1ccnc1)c1c[nH]c(=O)c2ccccc12 +456647,O=C(NCCn1ccnc1)c1c[nH]c(=O)c2ccccc12,283.11895,[M+H]+,20.0,val,O=C(NCCn1ccnc1)c1c[nH]c(=O)c2ccccc12 +456648,O=C(NCCn1ccnc1)c1c[nH]c(=O)c2ccccc12,283.11895,[M+H]+,20.0,val,O=C(NCCn1ccnc1)c1c[nH]c(=O)c2ccccc12 +456649,O=C(NCCn1ccnc1)c1c[nH]c(=O)c2ccccc12,283.11895,[M+H]+,30.0,val,O=C(NCCn1ccnc1)c1c[nH]c(=O)c2ccccc12 +456650,O=C(NCCn1ccnc1)c1c[nH]c(=O)c2ccccc12,283.11895,[M+H]+,60.0,val,O=C(NCCn1ccnc1)c1c[nH]c(=O)c2ccccc12 +456651,O=C(NCCn1ccnc1)c1c[nH]c(=O)c2ccccc12,283.11895,[M+H]+,15.0,val,O=C(NCCn1ccnc1)c1c[nH]c(=O)c2ccccc12 +456652,O=C(NCCn1ccnc1)c1c[nH]c(=O)c2ccccc12,283.11895,[M+H]+,20.0,val,O=C(NCCn1ccnc1)c1c[nH]c(=O)c2ccccc12 +456653,O=C(NCCn1ccnc1)c1c[nH]c(=O)c2ccccc12,283.11895,[M+H]+,60.0,val,O=C(NCCn1ccnc1)c1c[nH]c(=O)c2ccccc12 +456654,O=C(NCCn1ccnc1)c1c[nH]c(=O)c2ccccc12,283.11895,[M+H]+,20.0,val,O=C(NCCn1ccnc1)c1c[nH]c(=O)c2ccccc12 +456655,Cc1cccc(Cn2nc(C)c3c([N+](=O)[O-])cccc32)n1,283.11895,[M+H]+,20.0,val,Cc1cccc(Cn2nc(C)c3c([N+](=O)[O-])cccc32)n1 +456656,Cc1cccc(Cn2nc(C)c3c([N+](=O)[O-])cccc32)n1,283.11895,[M+H]+,20.0,val,Cc1cccc(Cn2nc(C)c3c([N+](=O)[O-])cccc32)n1 +456657,Cc1cccc(Cn2nc(C)c3c([N+](=O)[O-])cccc32)n1,283.11895,[M+H]+,45.0,val,Cc1cccc(Cn2nc(C)c3c([N+](=O)[O-])cccc32)n1 +456658,Cc1cccc(Cn2nc(C)c3c([N+](=O)[O-])cccc32)n1,283.11895,[M+H]+,60.0,val,Cc1cccc(Cn2nc(C)c3c([N+](=O)[O-])cccc32)n1 +456659,Cc1cccc(Cn2nc(C)c3c([N+](=O)[O-])cccc32)n1,283.11895,[M+H]+,20.0,val,Cc1cccc(Cn2nc(C)c3c([N+](=O)[O-])cccc32)n1 +456660,Cc1cccc(Cn2nc(C)c3c([N+](=O)[O-])cccc32)n1,283.11895,[M+H]+,45.0,val,Cc1cccc(Cn2nc(C)c3c([N+](=O)[O-])cccc32)n1 +456661,Cc1cccc(Cn2nc(C)c3c([N+](=O)[O-])cccc32)n1,283.11895,[M+H]+,60.0,val,Cc1cccc(Cn2nc(C)c3c([N+](=O)[O-])cccc32)n1 +456662,Cc1cccc(Cn2nc(C)c3c([N+](=O)[O-])cccc32)n1,283.11895,[M+H]+,20.0,val,Cc1cccc(Cn2nc(C)c3c([N+](=O)[O-])cccc32)n1 +456663,NC(=O)c1nc(C(=O)NC(C(N)=O)c2ccccc2)ccc1,297.09931,[M-H]-,20.0,val,NC(=O)c1cccc(C(=O)NC(C(N)=O)c2ccccc2)n1 +456664,NC(=O)c1nc(C(=O)NC(C(N)=O)c2ccccc2)ccc1,297.09931,[M-H]-,20.0,val,NC(=O)c1cccc(C(=O)NC(C(N)=O)c2ccccc2)n1 +456665,NC(=O)c1nc(C(=O)NC(C(N)=O)c2ccccc2)ccc1,297.09931,[M-H]-,15.0,val,NC(=O)c1cccc(C(=O)NC(C(N)=O)c2ccccc2)n1 +456666,NC(=O)c1nc(C(=O)NC(C(N)=O)c2ccccc2)ccc1,297.09931,[M-H]-,60.0,val,NC(=O)c1cccc(C(=O)NC(C(N)=O)c2ccccc2)n1 +456667,NC(=O)c1nc(C(=O)NC(C(N)=O)c2ccccc2)ccc1,297.09931,[M-H]-,20.0,val,NC(=O)c1cccc(C(=O)NC(C(N)=O)c2ccccc2)n1 +456668,NC(=O)c1nc(C(=O)NC(C(N)=O)c2ccccc2)ccc1,297.09931,[M-H]-,45.0,val,NC(=O)c1cccc(C(=O)NC(C(N)=O)c2ccccc2)n1 +456669,NC(=O)c1nc(C(=O)NC(C(N)=O)c2ccccc2)ccc1,297.09931,[M-H]-,60.0,val,NC(=O)c1cccc(C(=O)NC(C(N)=O)c2ccccc2)n1 +456670,NC(=O)c1nc(C(=O)NC(C(N)=O)c2ccccc2)ccc1,297.09931,[M-H]-,20.0,val,NC(=O)c1cccc(C(=O)NC(C(N)=O)c2ccccc2)n1 +456671,NC(=O)c1nc(C(=O)NC(C(N)=O)c2ccccc2)ccc1,333.07599,[M+Cl]-,20.0,val,NC(=O)c1cccc(C(=O)NC(C(N)=O)c2ccccc2)n1 +456672,NC(=O)c1nc(C(=O)NC(C(N)=O)c2ccccc2)ccc1,333.07599,[M+Cl]-,20.0,val,NC(=O)c1cccc(C(=O)NC(C(N)=O)c2ccccc2)n1 +456673,NC(=O)c1nc(C(=O)NC(C(N)=O)c2ccccc2)ccc1,333.07599,[M+Cl]-,15.0,val,NC(=O)c1cccc(C(=O)NC(C(N)=O)c2ccccc2)n1 +456674,NC(=O)c1nc(C(=O)NC(C(N)=O)c2ccccc2)ccc1,333.07599,[M+Cl]-,20.0,val,NC(=O)c1cccc(C(=O)NC(C(N)=O)c2ccccc2)n1 +456675,NC(=O)c1nc(C(=O)NC(C(N)=O)c2ccccc2)ccc1,343.10479,[M+FA]-,20.0,val,NC(=O)c1cccc(C(=O)NC(C(N)=O)c2ccccc2)n1 +456676,NC(=O)c1nc(C(=O)NC(C(N)=O)c2ccccc2)ccc1,343.10479,[M+FA]-,20.0,val,NC(=O)c1cccc(C(=O)NC(C(N)=O)c2ccccc2)n1 +456677,NC(=O)c1nc(C(=O)NC(C(N)=O)c2ccccc2)ccc1,343.10479,[M+FA]-,60.0,val,NC(=O)c1cccc(C(=O)NC(C(N)=O)c2ccccc2)n1 +456678,NC(=O)c1nc(C(=O)NC(C(N)=O)c2ccccc2)ccc1,343.10479,[M+FA]-,15.0,val,NC(=O)c1cccc(C(=O)NC(C(N)=O)c2ccccc2)n1 +456679,NC(=O)c1nc(C(=O)NC(C(N)=O)c2ccccc2)ccc1,343.10479,[M+FA]-,20.0,val,NC(=O)c1cccc(C(=O)NC(C(N)=O)c2ccccc2)n1 +456680,NC(=O)c1nc(C(=O)NC(C(N)=O)c2ccccc2)ccc1,343.10479,[M+FA]-,60.0,val,NC(=O)c1cccc(C(=O)NC(C(N)=O)c2ccccc2)n1 +456681,NC(=O)c1nc(C(=O)NC(C(N)=O)c2ccccc2)ccc1,343.10479,[M+FA]-,15.0,val,NC(=O)c1cccc(C(=O)NC(C(N)=O)c2ccccc2)n1 +456682,NC(=O)c1nc(C(=O)NC(C(N)=O)c2ccccc2)ccc1,343.10479,[M+FA]-,20.0,val,NC(=O)c1cccc(C(=O)NC(C(N)=O)c2ccccc2)n1 +456683,NC(=O)c1nc(C(=O)NC(C(N)=O)c2ccccc2)ccc1,299.11387,[M+H]+,30.0,val,NC(=O)c1cccc(C(=O)NC(C(N)=O)c2ccccc2)n1 +456684,NC(=O)c1nc(C(=O)NC(C(N)=O)c2ccccc2)ccc1,299.11387,[M+H]+,30.0,val,NC(=O)c1cccc(C(=O)NC(C(N)=O)c2ccccc2)n1 +456685,NC(=O)c1nc(C(=O)NC(C(N)=O)c2ccccc2)ccc1,299.11387,[M+H]+,60.0,val,NC(=O)c1cccc(C(=O)NC(C(N)=O)c2ccccc2)n1 +456686,NC(=O)c1nc(C(=O)NC(C(N)=O)c2ccccc2)ccc1,299.11387,[M+H]+,15.0,val,NC(=O)c1cccc(C(=O)NC(C(N)=O)c2ccccc2)n1 +456687,NC(=O)c1nc(C(=O)NC(C(N)=O)c2ccccc2)ccc1,299.11387,[M+H]+,30.0,val,NC(=O)c1cccc(C(=O)NC(C(N)=O)c2ccccc2)n1 +456688,CC(C)=CCC1=C(O)c2ccccc2C(=O)C1=O,241.08702,[M-H]-,20.0,val,CC(C)=CCC1=C(O)c2ccccc2C(=O)C1=O +456689,CC(C)=CCC1=C(O)c2ccccc2C(=O)C1=O,241.08702,[M-H]-,20.0,val,CC(C)=CCC1=C(O)c2ccccc2C(=O)C1=O +456690,CC(C)=CCC1=C(O)c2ccccc2C(=O)C1=O,241.08702,[M-H]-,60.0,val,CC(C)=CCC1=C(O)c2ccccc2C(=O)C1=O +456691,CC(C)=CCC1=C(O)c2ccccc2C(=O)C1=O,241.08702,[M-H]-,30.0,val,CC(C)=CCC1=C(O)c2ccccc2C(=O)C1=O +456692,CC(C)=CCC1=C(O)c2ccccc2C(=O)C1=O,241.08702,[M-H]-,20.0,val,CC(C)=CCC1=C(O)c2ccccc2C(=O)C1=O +456693,COc1cc(O)c(C(=O)c2ccc(C)cc2)cc1,243.10157,[M+H]+,20.0,val,COc1ccc(C(=O)c2ccc(C)cc2)c(O)c1 +456694,COc1cc(O)c(C(=O)c2ccc(C)cc2)cc1,243.10157,[M+H]+,20.0,val,COc1ccc(C(=O)c2ccc(C)cc2)c(O)c1 +456695,COc1cc(O)c(C(=O)c2ccc(C)cc2)cc1,243.10157,[M+H]+,60.0,val,COc1ccc(C(=O)c2ccc(C)cc2)c(O)c1 +456696,COc1cc(O)c(C(=O)c2ccc(C)cc2)cc1,243.10157,[M+H]+,30.0,val,COc1ccc(C(=O)c2ccc(C)cc2)c(O)c1 +456697,COc1cc(O)c(C(=O)c2ccc(C)cc2)cc1,243.10157,[M+H]+,20.0,val,COc1ccc(C(=O)c2ccc(C)cc2)c(O)c1 +456698,COc1cc(/C=C/c2cc(O)ccc2)cc(O)c1,241.08702,[M-H]-,20.0,val,COc1cc(O)cc(/C=C/c2cccc(O)c2)c1 +456699,COc1cc(/C=C/c2cc(O)ccc2)cc(O)c1,241.08702,[M-H]-,20.0,val,COc1cc(O)cc(/C=C/c2cccc(O)c2)c1 +456700,COc1cc(/C=C/c2cc(O)ccc2)cc(O)c1,241.08702,[M-H]-,60.0,val,COc1cc(O)cc(/C=C/c2cccc(O)c2)c1 +456701,COc1cc(/C=C/c2cc(O)ccc2)cc(O)c1,241.08702,[M-H]-,20.0,val,COc1cc(O)cc(/C=C/c2cccc(O)c2)c1 +456702,COc1cc(/C=C/c2cc(O)ccc2)cc(O)c1,241.08702,[M-H]-,45.0,val,COc1cc(O)cc(/C=C/c2cccc(O)c2)c1 +456703,COc1cc(/C=C/c2cc(O)ccc2)cc(O)c1,287.0925,[M+FA]-,20.0,val,COc1cc(O)cc(/C=C/c2cccc(O)c2)c1 +456704,COc1cc(/C=C/c2cc(O)ccc2)cc(O)c1,287.0925,[M+FA]-,20.0,val,COc1cc(O)cc(/C=C/c2cccc(O)c2)c1 +456705,COc1cc(/C=C/c2cc(O)ccc2)cc(O)c1,287.0925,[M+FA]-,60.0,val,COc1cc(O)cc(/C=C/c2cccc(O)c2)c1 +456706,COc1cc(/C=C/c2cc(O)ccc2)cc(O)c1,287.0925,[M+FA]-,15.0,val,COc1cc(O)cc(/C=C/c2cccc(O)c2)c1 +456707,COc1cc(/C=C/c2cc(O)ccc2)cc(O)c1,287.0925,[M+FA]-,20.0,val,COc1cc(O)cc(/C=C/c2cccc(O)c2)c1 +456708,COc1cc2c(c(O)c1)-c1c(cc(O)cc1)CC2,260.12812,[M+NH4]+,20.0,val,COc1cc(O)c2c(c1)CCc1cc(O)ccc1-2 +456709,COc1cc2c(c(O)c1)-c1c(cc(O)cc1)CC2,260.12812,[M+NH4]+,20.0,val,COc1cc(O)c2c(c1)CCc1cc(O)ccc1-2 +456710,COc1cc2c(c(O)c1)-c1c(cc(O)cc1)CC2,260.12812,[M+NH4]+,60.0,val,COc1cc(O)c2c(c1)CCc1cc(O)ccc1-2 +456711,COc1cc2c(c(O)c1)-c1c(cc(O)cc1)CC2,260.12812,[M+NH4]+,30.0,val,COc1cc(O)c2c(c1)CCc1cc(O)ccc1-2 +456712,COc1cc2c(c(O)c1)-c1c(cc(O)cc1)CC2,260.12812,[M+NH4]+,20.0,val,COc1cc(O)c2c(c1)CCc1cc(O)ccc1-2 +456713,COc1cc2c(c(O)c1)-c1c(cc(O)cc1)CC2,260.12812,[M+NH4]+,60.0,val,COc1cc(O)c2c(c1)CCc1cc(O)ccc1-2 +456714,COc1cc2c(c(O)c1)-c1c(cc(O)cc1)CC2,260.12812,[M+NH4]+,30.0,val,COc1cc(O)c2c(c1)CCc1cc(O)ccc1-2 +456715,COc1cc2c(c(O)c1)-c1c(cc(O)cc1)CC2,260.12812,[M+NH4]+,20.0,val,COc1cc(O)c2c(c1)CCc1cc(O)ccc1-2 +456716,COc1cc(O)cc(/C=C/c2ccc(O)cc2)c1,241.08702,[M-H]-,20.0,val,COc1cc(O)cc(/C=C/c2ccc(O)cc2)c1 +456717,COc1cc(O)cc(/C=C/c2ccc(O)cc2)c1,241.08702,[M-H]-,20.0,val,COc1cc(O)cc(/C=C/c2ccc(O)cc2)c1 +456718,COc1cc(O)cc(/C=C/c2ccc(O)cc2)c1,241.08702,[M-H]-,45.0,val,COc1cc(O)cc(/C=C/c2ccc(O)cc2)c1 +456719,COc1cc(O)cc(/C=C/c2ccc(O)cc2)c1,241.08702,[M-H]-,60.0,val,COc1cc(O)cc(/C=C/c2ccc(O)cc2)c1 +456720,COc1cc(O)cc(/C=C/c2ccc(O)cc2)c1,241.08702,[M-H]-,20.0,val,COc1cc(O)cc(/C=C/c2ccc(O)cc2)c1 +456721,CC(C)=CCC1=C(O)c2ccccc2C(=O)C1=O,241.08702,[M-H]-,20.0,val,CC(C)=CCC1=C(O)c2ccccc2C(=O)C1=O +456722,CC(C)=CCC1=C(O)c2ccccc2C(=O)C1=O,241.08702,[M-H]-,20.0,val,CC(C)=CCC1=C(O)c2ccccc2C(=O)C1=O +456723,CC(C)=CCC1=C(O)c2ccccc2C(=O)C1=O,241.08702,[M-H]-,45.0,val,CC(C)=CCC1=C(O)c2ccccc2C(=O)C1=O +456724,CC(C)=CCC1=C(O)c2ccccc2C(=O)C1=O,241.08702,[M-H]-,60.0,val,CC(C)=CCC1=C(O)c2ccccc2C(=O)C1=O +456725,CC(C)=CCC1=C(O)c2ccccc2C(=O)C1=O,241.08702,[M-H]-,20.0,val,CC(C)=CCC1=C(O)c2ccccc2C(=O)C1=O +456726,CC(C)=CCC1=C(O)c2ccccc2C(=O)C1=O,241.08702,[M-H]-,20.0,val,CC(C)=CCC1=C(O)c2ccccc2C(=O)C1=O +456727,CC(C)=CCC1=C(O)c2ccccc2C(=O)C1=O,241.08702,[M-H]-,45.0,val,CC(C)=CCC1=C(O)c2ccccc2C(=O)C1=O +456728,CC(C)=CCC1=C(O)c2ccccc2C(=O)C1=O,241.08702,[M-H]-,60.0,val,CC(C)=CCC1=C(O)c2ccccc2C(=O)C1=O +456729,CC(C)c1cc(Br)c(NC(=O)Nc2cnccc2)c(Br)c1,409.95091,[M-H]-,20.0,val,CC(C)c1cc(Br)c(NC(=O)Nc2cccnc2)c(Br)c1 +456730,CC(C)c1cc(Br)c(NC(=O)Nc2cnccc2)c(Br)c1,409.95091,[M-H]-,20.0,val,CC(C)c1cc(Br)c(NC(=O)Nc2cccnc2)c(Br)c1 +456731,CC(C)c1cc(Br)c(NC(=O)Nc2cnccc2)c(Br)c1,409.95091,[M-H]-,60.0,val,CC(C)c1cc(Br)c(NC(=O)Nc2cccnc2)c(Br)c1 +456732,CC(C)c1cc(Br)c(NC(=O)Nc2cnccc2)c(Br)c1,409.95091,[M-H]-,15.0,val,CC(C)c1cc(Br)c(NC(=O)Nc2cccnc2)c(Br)c1 +456733,CC(C)c1cc(Br)c(NC(=O)Nc2cnccc2)c(Br)c1,409.95091,[M-H]-,20.0,val,CC(C)c1cc(Br)c(NC(=O)Nc2cccnc2)c(Br)c1 +456734,CC(C)c1cc(Br)c(NC(=O)Nc2cnccc2)c(Br)c1,445.92759,[M+Cl]-,20.0,val,CC(C)c1cc(Br)c(NC(=O)Nc2cccnc2)c(Br)c1 +456735,CC(C)c1cc(Br)c(NC(=O)Nc2cnccc2)c(Br)c1,445.92759,[M+Cl]-,20.0,val,CC(C)c1cc(Br)c(NC(=O)Nc2cccnc2)c(Br)c1 +456736,CC(C)c1cc(Br)c(NC(=O)Nc2cnccc2)c(Br)c1,445.92759,[M+Cl]-,60.0,val,CC(C)c1cc(Br)c(NC(=O)Nc2cccnc2)c(Br)c1 +456737,CC(C)c1cc(Br)c(NC(=O)Nc2cnccc2)c(Br)c1,445.92759,[M+Cl]-,15.0,val,CC(C)c1cc(Br)c(NC(=O)Nc2cccnc2)c(Br)c1 +456738,CC(C)c1cc(Br)c(NC(=O)Nc2cnccc2)c(Br)c1,445.92759,[M+Cl]-,20.0,val,CC(C)c1cc(Br)c(NC(=O)Nc2cccnc2)c(Br)c1 +456739,CC(C)c1cc(Br)c(NC(=O)Nc2cnccc2)c(Br)c1,411.96546,[M+H]+,20.0,val,CC(C)c1cc(Br)c(NC(=O)Nc2cccnc2)c(Br)c1 +456740,CC(C)c1cc(Br)c(NC(=O)Nc2cnccc2)c(Br)c1,411.96546,[M+H]+,20.0,val,CC(C)c1cc(Br)c(NC(=O)Nc2cccnc2)c(Br)c1 +456741,CC(C)c1cc(Br)c(NC(=O)Nc2cnccc2)c(Br)c1,411.96546,[M+H]+,60.0,val,CC(C)c1cc(Br)c(NC(=O)Nc2cccnc2)c(Br)c1 +456742,CC(C)c1cc(Br)c(NC(=O)Nc2cnccc2)c(Br)c1,411.96546,[M+H]+,30.0,val,CC(C)c1cc(Br)c(NC(=O)Nc2cccnc2)c(Br)c1 +456743,CC(C)c1cc(Br)c(NC(=O)Nc2cnccc2)c(Br)c1,411.96546,[M+H]+,20.0,val,CC(C)c1cc(Br)c(NC(=O)Nc2cccnc2)c(Br)c1 +456744,Cc1nn(-c2nnc(C)n2/N=C/c2ccc(Br)cc2)c(C)c1,359.06143,[M+H]+,20.0,val,Cc1cc(C)n(-c2nnc(C)n2/N=C/c2ccc(Br)cc2)n1 +456745,Cc1nn(-c2nnc(C)n2/N=C/c2ccc(Br)cc2)c(C)c1,359.06143,[M+H]+,20.0,val,Cc1cc(C)n(-c2nnc(C)n2/N=C/c2ccc(Br)cc2)n1 +456746,Cc1nn(-c2nnc(C)n2/N=C/c2ccc(Br)cc2)c(C)c1,359.06143,[M+H]+,60.0,val,Cc1cc(C)n(-c2nnc(C)n2/N=C/c2ccc(Br)cc2)n1 +456747,Cc1nn(-c2nnc(C)n2/N=C/c2ccc(Br)cc2)c(C)c1,359.06143,[M+H]+,15.0,val,Cc1cc(C)n(-c2nnc(C)n2/N=C/c2ccc(Br)cc2)n1 +456748,Cc1nn(-c2nnc(C)n2/N=C/c2ccc(Br)cc2)c(C)c1,359.06143,[M+H]+,20.0,val,Cc1cc(C)n(-c2nnc(C)n2/N=C/c2ccc(Br)cc2)n1 +456749,CCCNC(=O)NS(=O)(=O)c1c(Sc2cc(Cl)c(Cl)cc2)ccnc1,417.98591,[M-H]-,20.0,val,CCCNC(=O)NS(=O)(=O)c1cnccc1Sc1ccc(Cl)c(Cl)c1 +456750,CCCNC(=O)NS(=O)(=O)c1c(Sc2cc(Cl)c(Cl)cc2)ccnc1,417.98591,[M-H]-,20.0,val,CCCNC(=O)NS(=O)(=O)c1cnccc1Sc1ccc(Cl)c(Cl)c1 +456751,CCCNC(=O)NS(=O)(=O)c1c(Sc2cc(Cl)c(Cl)cc2)ccnc1,417.98591,[M-H]-,60.0,val,CCCNC(=O)NS(=O)(=O)c1cnccc1Sc1ccc(Cl)c(Cl)c1 +456752,CCCNC(=O)NS(=O)(=O)c1c(Sc2cc(Cl)c(Cl)cc2)ccnc1,417.98591,[M-H]-,30.0,val,CCCNC(=O)NS(=O)(=O)c1cnccc1Sc1ccc(Cl)c(Cl)c1 +456753,CCCNC(=O)NS(=O)(=O)c1c(Sc2cc(Cl)c(Cl)cc2)ccnc1,417.98591,[M-H]-,20.0,val,CCCNC(=O)NS(=O)(=O)c1cnccc1Sc1ccc(Cl)c(Cl)c1 +456754,CCCNC(=O)NS(=O)(=O)c1c(Sc2cc(Cl)c(Cl)cc2)ccnc1,417.98591,[M-H]-,60.0,val,CCCNC(=O)NS(=O)(=O)c1cnccc1Sc1ccc(Cl)c(Cl)c1 +456755,CCCNC(=O)NS(=O)(=O)c1c(Sc2cc(Cl)c(Cl)cc2)ccnc1,417.98591,[M-H]-,30.0,val,CCCNC(=O)NS(=O)(=O)c1cnccc1Sc1ccc(Cl)c(Cl)c1 +456756,CCCNC(=O)NS(=O)(=O)c1c(Sc2cc(Cl)c(Cl)cc2)ccnc1,417.98591,[M-H]-,20.0,val,CCCNC(=O)NS(=O)(=O)c1cnccc1Sc1ccc(Cl)c(Cl)c1 +456757,CCCNC(=O)NS(=O)(=O)c1c(Sc2cc(Cl)c(Cl)cc2)ccnc1,420.00046,[M+H]+,20.0,val,CCCNC(=O)NS(=O)(=O)c1cnccc1Sc1ccc(Cl)c(Cl)c1 +456758,CCCNC(=O)NS(=O)(=O)c1c(Sc2cc(Cl)c(Cl)cc2)ccnc1,420.00046,[M+H]+,20.0,val,CCCNC(=O)NS(=O)(=O)c1cnccc1Sc1ccc(Cl)c(Cl)c1 +456759,CCCNC(=O)NS(=O)(=O)c1c(Sc2cc(Cl)c(Cl)cc2)ccnc1,420.00046,[M+H]+,60.0,val,CCCNC(=O)NS(=O)(=O)c1cnccc1Sc1ccc(Cl)c(Cl)c1 +456760,CCCNC(=O)NS(=O)(=O)c1c(Sc2cc(Cl)c(Cl)cc2)ccnc1,420.00046,[M+H]+,30.0,val,CCCNC(=O)NS(=O)(=O)c1cnccc1Sc1ccc(Cl)c(Cl)c1 +456761,CCCNC(=O)NS(=O)(=O)c1c(Sc2cc(Cl)c(Cl)cc2)ccnc1,420.00046,[M+H]+,20.0,val,CCCNC(=O)NS(=O)(=O)c1cnccc1Sc1ccc(Cl)c(Cl)c1 +456762,CCCNC(=O)NS(=O)(=O)c1c(Sc2cc(Cl)c(Cl)cc2)ccnc1,420.00046,[M+H]+,60.0,val,CCCNC(=O)NS(=O)(=O)c1cnccc1Sc1ccc(Cl)c(Cl)c1 +456763,CCCNC(=O)NS(=O)(=O)c1c(Sc2cc(Cl)c(Cl)cc2)ccnc1,420.00046,[M+H]+,30.0,val,CCCNC(=O)NS(=O)(=O)c1cnccc1Sc1ccc(Cl)c(Cl)c1 +456764,CCCNC(=O)NS(=O)(=O)c1c(Sc2cc(Cl)c(Cl)cc2)ccnc1,420.00046,[M+H]+,20.0,val,CCCNC(=O)NS(=O)(=O)c1cnccc1Sc1ccc(Cl)c(Cl)c1 +456765,O=C(O)C1C2CCC(C2)C1C(=O)Nc1ccc(Cl)c(Cl)c1,326.03562,[M-H]-,20.0,val,O=C(O)C1C2CCC(C2)C1C(=O)Nc1ccc(Cl)c(Cl)c1 +456766,O=C(O)C1C2CCC(C2)C1C(=O)Nc1ccc(Cl)c(Cl)c1,326.03562,[M-H]-,20.0,val,O=C(O)C1C2CCC(C2)C1C(=O)Nc1ccc(Cl)c(Cl)c1 +456767,O=C(O)C1C2CCC(C2)C1C(=O)Nc1ccc(Cl)c(Cl)c1,326.03562,[M-H]-,60.0,val,O=C(O)C1C2CCC(C2)C1C(=O)Nc1ccc(Cl)c(Cl)c1 +456768,O=C(O)C1C2CCC(C2)C1C(=O)Nc1ccc(Cl)c(Cl)c1,326.03562,[M-H]-,30.0,val,O=C(O)C1C2CCC(C2)C1C(=O)Nc1ccc(Cl)c(Cl)c1 +456769,O=C(O)C1C2CCC(C2)C1C(=O)Nc1ccc(Cl)c(Cl)c1,326.03562,[M-H]-,20.0,val,O=C(O)C1C2CCC(C2)C1C(=O)Nc1ccc(Cl)c(Cl)c1 +456770,O=C(O)C1C2CCC(C2)C1C(=O)Nc1ccc(Cl)c(Cl)c1,326.03562,[M-H]-,30.0,val,O=C(O)C1C2CCC(C2)C1C(=O)Nc1ccc(Cl)c(Cl)c1 +456771,O=C(O)C1C2CCC(C2)C1C(=O)Nc1ccc(Cl)c(Cl)c1,326.03562,[M-H]-,20.0,val,O=C(O)C1C2CCC(C2)C1C(=O)Nc1ccc(Cl)c(Cl)c1 +456772,O=C(O)C1C2CCC(C2)C1C(=O)Nc1ccc(Cl)c(Cl)c1,326.03562,[M-H]-,60.0,val,O=C(O)C1C2CCC(C2)C1C(=O)Nc1ccc(Cl)c(Cl)c1 +456773,CC(C)NC(=O)c1ccc(COc2cc(Cl)ccc2Cl)o1,328.05017,[M+H]+,20.0,val,CC(C)NC(=O)c1ccc(COc2cc(Cl)ccc2Cl)o1 +456774,CC(C)NC(=O)c1ccc(COc2cc(Cl)ccc2Cl)o1,328.05017,[M+H]+,20.0,val,CC(C)NC(=O)c1ccc(COc2cc(Cl)ccc2Cl)o1 +456775,CC(C)NC(=O)c1ccc(COc2cc(Cl)ccc2Cl)o1,328.05017,[M+H]+,60.0,val,CC(C)NC(=O)c1ccc(COc2cc(Cl)ccc2Cl)o1 +456776,CC(C)NC(=O)c1ccc(COc2cc(Cl)ccc2Cl)o1,328.05017,[M+H]+,30.0,val,CC(C)NC(=O)c1ccc(COc2cc(Cl)ccc2Cl)o1 +456777,CC(C)NC(=O)c1ccc(COc2cc(Cl)ccc2Cl)o1,328.05017,[M+H]+,20.0,val,CC(C)NC(=O)c1ccc(COc2cc(Cl)ccc2Cl)o1 +456778,CC(C)NC(=O)c1ccc(COc2cc(Cl)ccc2Cl)o1,328.05017,[M+H]+,20.0,val,CC(C)NC(=O)c1ccc(COc2cc(Cl)ccc2Cl)o1 +456779,CC(C)NC(=O)c1ccc(COc2cc(Cl)ccc2Cl)o1,328.05017,[M+H]+,30.0,val,CC(C)NC(=O)c1ccc(COc2cc(Cl)ccc2Cl)o1 +456780,CC(C)NC(=O)c1ccc(COc2cc(Cl)ccc2Cl)o1,328.05017,[M+H]+,60.0,val,CC(C)NC(=O)c1ccc(COc2cc(Cl)ccc2Cl)o1 +456781,Cn1ncc(NC(=O)N2CC(c3ccc(Cl)cc3)C2)c1C(F)F,339.08297,[M-H]-,20.0,val,Cn1ncc(NC(=O)N2CC(c3ccc(Cl)cc3)C2)c1C(F)F +456782,Cn1ncc(NC(=O)N2CC(c3ccc(Cl)cc3)C2)c1C(F)F,339.08297,[M-H]-,20.0,val,Cn1ncc(NC(=O)N2CC(c3ccc(Cl)cc3)C2)c1C(F)F +456783,Cn1ncc(NC(=O)N2CC(c3ccc(Cl)cc3)C2)c1C(F)F,339.08297,[M-H]-,60.0,val,Cn1ncc(NC(=O)N2CC(c3ccc(Cl)cc3)C2)c1C(F)F +456784,Cn1ncc(NC(=O)N2CC(c3ccc(Cl)cc3)C2)c1C(F)F,339.08297,[M-H]-,30.0,val,Cn1ncc(NC(=O)N2CC(c3ccc(Cl)cc3)C2)c1C(F)F +456785,Cn1ncc(NC(=O)N2CC(c3ccc(Cl)cc3)C2)c1C(F)F,339.08297,[M-H]-,20.0,val,Cn1ncc(NC(=O)N2CC(c3ccc(Cl)cc3)C2)c1C(F)F +456786,Cn1ncc(NC(=O)N2CC(c3ccc(Cl)cc3)C2)c1C(F)F,385.08845,[M+FA]-,20.0,val,Cn1ncc(NC(=O)N2CC(c3ccc(Cl)cc3)C2)c1C(F)F +456787,Cn1ncc(NC(=O)N2CC(c3ccc(Cl)cc3)C2)c1C(F)F,385.08845,[M+FA]-,20.0,val,Cn1ncc(NC(=O)N2CC(c3ccc(Cl)cc3)C2)c1C(F)F +456788,Cn1ncc(NC(=O)N2CC(c3ccc(Cl)cc3)C2)c1C(F)F,385.08845,[M+FA]-,60.0,val,Cn1ncc(NC(=O)N2CC(c3ccc(Cl)cc3)C2)c1C(F)F +456789,Cn1ncc(NC(=O)N2CC(c3ccc(Cl)cc3)C2)c1C(F)F,385.08845,[M+FA]-,15.0,val,Cn1ncc(NC(=O)N2CC(c3ccc(Cl)cc3)C2)c1C(F)F +456790,Cn1ncc(NC(=O)N2CC(c3ccc(Cl)cc3)C2)c1C(F)F,385.08845,[M+FA]-,20.0,val,Cn1ncc(NC(=O)N2CC(c3ccc(Cl)cc3)C2)c1C(F)F +456791,Cn1ncc(NC(=O)N2CC(c3ccc(Cl)cc3)C2)c1C(F)F,341.09752,[M+H]+,20.0,val,Cn1ncc(NC(=O)N2CC(c3ccc(Cl)cc3)C2)c1C(F)F +456792,Cn1ncc(NC(=O)N2CC(c3ccc(Cl)cc3)C2)c1C(F)F,341.09752,[M+H]+,20.0,val,Cn1ncc(NC(=O)N2CC(c3ccc(Cl)cc3)C2)c1C(F)F +456793,Cn1ncc(NC(=O)N2CC(c3ccc(Cl)cc3)C2)c1C(F)F,341.09752,[M+H]+,60.0,val,Cn1ncc(NC(=O)N2CC(c3ccc(Cl)cc3)C2)c1C(F)F +456794,Cn1ncc(NC(=O)N2CC(c3ccc(Cl)cc3)C2)c1C(F)F,341.09752,[M+H]+,15.0,val,Cn1ncc(NC(=O)N2CC(c3ccc(Cl)cc3)C2)c1C(F)F +456795,Cn1ncc(NC(=O)N2CC(c3ccc(Cl)cc3)C2)c1C(F)F,341.09752,[M+H]+,20.0,val,Cn1ncc(NC(=O)N2CC(c3ccc(Cl)cc3)C2)c1C(F)F +456796,CCOC(=O)C(C)Oc1c(Cl)cc(F)c(-n2c(=O)cnn(C)c2=O)c1,389.10225,[M+NH4]+,20.0,val,CCOC(=O)C(C)Oc1cc(-n2c(=O)cnn(C)c2=O)c(F)cc1Cl +456797,CCOC(=O)C(C)Oc1c(Cl)cc(F)c(-n2c(=O)cnn(C)c2=O)c1,389.10225,[M+NH4]+,20.0,val,CCOC(=O)C(C)Oc1cc(-n2c(=O)cnn(C)c2=O)c(F)cc1Cl +456798,CCOC(=O)C(C)Oc1c(Cl)cc(F)c(-n2c(=O)cnn(C)c2=O)c1,389.10225,[M+NH4]+,60.0,val,CCOC(=O)C(C)Oc1cc(-n2c(=O)cnn(C)c2=O)c(F)cc1Cl +456799,CCOC(=O)C(C)Oc1c(Cl)cc(F)c(-n2c(=O)cnn(C)c2=O)c1,389.10225,[M+NH4]+,15.0,val,CCOC(=O)C(C)Oc1cc(-n2c(=O)cnn(C)c2=O)c(F)cc1Cl +456800,CCOC(=O)C(C)Oc1c(Cl)cc(F)c(-n2c(=O)cnn(C)c2=O)c1,389.10225,[M+NH4]+,20.0,val,CCOC(=O)C(C)Oc1cc(-n2c(=O)cnn(C)c2=O)c(F)cc1Cl +456801,CC(O)(CNC(=O)c1c(F)cccc1Cl)Cc1ccco1,310.06517,[M-H]-,20.0,val,CC(O)(CNC(=O)c1c(F)cccc1Cl)Cc1ccco1 +456802,CC(O)(CNC(=O)c1c(F)cccc1Cl)Cc1ccco1,310.06517,[M-H]-,20.0,val,CC(O)(CNC(=O)c1c(F)cccc1Cl)Cc1ccco1 +456803,CC(O)(CNC(=O)c1c(F)cccc1Cl)Cc1ccco1,310.06517,[M-H]-,60.0,val,CC(O)(CNC(=O)c1c(F)cccc1Cl)Cc1ccco1 +456804,CC(O)(CNC(=O)c1c(F)cccc1Cl)Cc1ccco1,310.06517,[M-H]-,15.0,val,CC(O)(CNC(=O)c1c(F)cccc1Cl)Cc1ccco1 +456805,CC(O)(CNC(=O)c1c(F)cccc1Cl)Cc1ccco1,310.06517,[M-H]-,20.0,val,CC(O)(CNC(=O)c1c(F)cccc1Cl)Cc1ccco1 +456806,CC(O)(CNC(=O)c1c(F)cccc1Cl)Cc1ccco1,346.04185,[M+Cl]-,20.0,val,CC(O)(CNC(=O)c1c(F)cccc1Cl)Cc1ccco1 +456807,CC(O)(CNC(=O)c1c(F)cccc1Cl)Cc1ccco1,356.07065,[M+FA]-,20.0,val,CC(O)(CNC(=O)c1c(F)cccc1Cl)Cc1ccco1 +456808,CC(O)(CNC(=O)c1c(F)cccc1Cl)Cc1ccco1,356.07065,[M+FA]-,20.0,val,CC(O)(CNC(=O)c1c(F)cccc1Cl)Cc1ccco1 +456809,CC(O)(CNC(=O)c1c(F)cccc1Cl)Cc1ccco1,356.07065,[M+FA]-,60.0,val,CC(O)(CNC(=O)c1c(F)cccc1Cl)Cc1ccco1 +456810,CC(O)(CNC(=O)c1c(F)cccc1Cl)Cc1ccco1,356.07065,[M+FA]-,15.0,val,CC(O)(CNC(=O)c1c(F)cccc1Cl)Cc1ccco1 +456811,CC(O)(CNC(=O)c1c(F)cccc1Cl)Cc1ccco1,356.07065,[M+FA]-,20.0,val,CC(O)(CNC(=O)c1c(F)cccc1Cl)Cc1ccco1 +456812,COC(CNC(=O)Cc1c(F)cccc1Cl)c1ccco1,312.07972,[M+H]+,20.0,val,COC(CNC(=O)Cc1c(F)cccc1Cl)c1ccco1 +456813,COC(CNC(=O)Cc1c(F)cccc1Cl)c1ccco1,312.07972,[M+H]+,20.0,val,COC(CNC(=O)Cc1c(F)cccc1Cl)c1ccco1 +456814,COC(CNC(=O)Cc1c(F)cccc1Cl)c1ccco1,312.07972,[M+H]+,60.0,val,COC(CNC(=O)Cc1c(F)cccc1Cl)c1ccco1 +456815,COC(CNC(=O)Cc1c(F)cccc1Cl)c1ccco1,312.07972,[M+H]+,30.0,val,COC(CNC(=O)Cc1c(F)cccc1Cl)c1ccco1 +456816,COC(CNC(=O)Cc1c(F)cccc1Cl)c1ccco1,312.07972,[M+H]+,20.0,val,COC(CNC(=O)Cc1c(F)cccc1Cl)c1ccco1 +456817,CC(O)(CNC(=O)Cc1c(F)cccc1Cl)c1ccco1,294.06916,[M+H-H2O]+,20.0,val,CC(O)(CNC(=O)Cc1c(F)cccc1Cl)c1ccco1 +456818,CC(O)(CNC(=O)Cc1c(F)cccc1Cl)c1ccco1,294.06916,[M+H-H2O]+,20.0,val,CC(O)(CNC(=O)Cc1c(F)cccc1Cl)c1ccco1 +456819,CC(O)(CNC(=O)Cc1c(F)cccc1Cl)c1ccco1,294.06916,[M+H-H2O]+,30.0,val,CC(O)(CNC(=O)Cc1c(F)cccc1Cl)c1ccco1 +456820,CC(O)(CNC(=O)Cc1c(F)cccc1Cl)c1ccco1,294.06916,[M+H-H2O]+,60.0,val,CC(O)(CNC(=O)Cc1c(F)cccc1Cl)c1ccco1 +456821,CC(O)(CNC(=O)Cc1c(F)cccc1Cl)c1ccco1,294.06916,[M+H-H2O]+,20.0,val,CC(O)(CNC(=O)Cc1c(F)cccc1Cl)c1ccco1 +456822,CC(O)(CNC(=O)c1c(F)cccc1Cl)Cc1ccco1,294.06916,[M+H-H2O]+,20.0,val,CC(O)(CNC(=O)c1c(F)cccc1Cl)Cc1ccco1 +456823,CC(O)(CNC(=O)c1c(F)cccc1Cl)Cc1ccco1,294.06916,[M+H-H2O]+,20.0,val,CC(O)(CNC(=O)c1c(F)cccc1Cl)Cc1ccco1 +456824,CC(O)(CNC(=O)c1c(F)cccc1Cl)Cc1ccco1,294.06916,[M+H-H2O]+,60.0,val,CC(O)(CNC(=O)c1c(F)cccc1Cl)Cc1ccco1 +456825,CC(O)(CNC(=O)c1c(F)cccc1Cl)Cc1ccco1,294.06916,[M+H-H2O]+,30.0,val,CC(O)(CNC(=O)c1c(F)cccc1Cl)Cc1ccco1 +456826,CC(O)(CNC(=O)c1c(F)cccc1Cl)Cc1ccco1,294.06916,[M+H-H2O]+,20.0,val,CC(O)(CNC(=O)c1c(F)cccc1Cl)Cc1ccco1 +456827,Cc1cc(C(=O)Nc2cc(Cl)c(OCC(=O)O)cc2)c(C)[nH]1,321.06476,[M-H]-,20.0,val,Cc1cc(C(=O)Nc2ccc(OCC(=O)O)c(Cl)c2)c(C)[nH]1 +456828,Cc1cc(C(=O)Nc2cc(Cl)c(OCC(=O)O)cc2)c(C)[nH]1,321.06476,[M-H]-,20.0,val,Cc1cc(C(=O)Nc2ccc(OCC(=O)O)c(Cl)c2)c(C)[nH]1 +456829,Cc1cc(C(=O)Nc2cc(Cl)c(OCC(=O)O)cc2)c(C)[nH]1,321.06476,[M-H]-,60.0,val,Cc1cc(C(=O)Nc2ccc(OCC(=O)O)c(Cl)c2)c(C)[nH]1 +456830,Cc1cc(C(=O)Nc2cc(Cl)c(OCC(=O)O)cc2)c(C)[nH]1,321.06476,[M-H]-,30.0,val,Cc1cc(C(=O)Nc2ccc(OCC(=O)O)c(Cl)c2)c(C)[nH]1 +456831,Cc1cc(C(=O)Nc2cc(Cl)c(OCC(=O)O)cc2)c(C)[nH]1,321.06476,[M-H]-,20.0,val,Cc1cc(C(=O)Nc2ccc(OCC(=O)O)c(Cl)c2)c(C)[nH]1 +456832,CCC(NC(=O)c1c(C)ocn1)(C(=O)O)c1ccc(Cl)cc1,321.06476,[M-H]-,20.0,val,CCC(NC(=O)c1ncoc1C)(C(=O)O)c1ccc(Cl)cc1 +456833,CCC(NC(=O)c1c(C)ocn1)(C(=O)O)c1ccc(Cl)cc1,321.06476,[M-H]-,20.0,val,CCC(NC(=O)c1ncoc1C)(C(=O)O)c1ccc(Cl)cc1 +456834,CCC(NC(=O)c1c(C)ocn1)(C(=O)O)c1ccc(Cl)cc1,321.06476,[M-H]-,60.0,val,CCC(NC(=O)c1ncoc1C)(C(=O)O)c1ccc(Cl)cc1 +456835,CCC(NC(=O)c1c(C)ocn1)(C(=O)O)c1ccc(Cl)cc1,321.06476,[M-H]-,15.0,val,CCC(NC(=O)c1ncoc1C)(C(=O)O)c1ccc(Cl)cc1 +456836,CCC(NC(=O)c1c(C)ocn1)(C(=O)O)c1ccc(Cl)cc1,321.06476,[M-H]-,20.0,val,CCC(NC(=O)c1ncoc1C)(C(=O)O)c1ccc(Cl)cc1 +456837,Cc1cc(C(=O)Nc2cc(Cl)c(OCC(=O)O)cc2)c(C)[nH]1,323.07931,[M+H]+,20.0,val,Cc1cc(C(=O)Nc2ccc(OCC(=O)O)c(Cl)c2)c(C)[nH]1 +456838,Cc1cc(C(=O)Nc2cc(Cl)c(OCC(=O)O)cc2)c(C)[nH]1,323.07931,[M+H]+,20.0,val,Cc1cc(C(=O)Nc2ccc(OCC(=O)O)c(Cl)c2)c(C)[nH]1 +456839,Cc1cc(C(=O)Nc2cc(Cl)c(OCC(=O)O)cc2)c(C)[nH]1,323.07931,[M+H]+,60.0,val,Cc1cc(C(=O)Nc2ccc(OCC(=O)O)c(Cl)c2)c(C)[nH]1 +456840,Cc1cc(C(=O)Nc2cc(Cl)c(OCC(=O)O)cc2)c(C)[nH]1,323.07931,[M+H]+,30.0,val,Cc1cc(C(=O)Nc2ccc(OCC(=O)O)c(Cl)c2)c(C)[nH]1 +456841,Cc1cc(C(=O)Nc2cc(Cl)c(OCC(=O)O)cc2)c(C)[nH]1,323.07931,[M+H]+,20.0,val,Cc1cc(C(=O)Nc2ccc(OCC(=O)O)c(Cl)c2)c(C)[nH]1 +456842,CCC(NC(=O)c1c(C)ocn1)(C(=O)O)c1ccc(Cl)cc1,323.07931,[M+H]+,20.0,val,CCC(NC(=O)c1ncoc1C)(C(=O)O)c1ccc(Cl)cc1 +456843,CCC(NC(=O)c1c(C)ocn1)(C(=O)O)c1ccc(Cl)cc1,323.07931,[M+H]+,20.0,val,CCC(NC(=O)c1ncoc1C)(C(=O)O)c1ccc(Cl)cc1 +456844,CCC(NC(=O)c1c(C)ocn1)(C(=O)O)c1ccc(Cl)cc1,323.07931,[M+H]+,60.0,val,CCC(NC(=O)c1ncoc1C)(C(=O)O)c1ccc(Cl)cc1 +456845,CCC(NC(=O)c1c(C)ocn1)(C(=O)O)c1ccc(Cl)cc1,323.07931,[M+H]+,15.0,val,CCC(NC(=O)c1ncoc1C)(C(=O)O)c1ccc(Cl)cc1 +456846,CCC(NC(=O)c1c(C)ocn1)(C(=O)O)c1ccc(Cl)cc1,323.07931,[M+H]+,20.0,val,CCC(NC(=O)c1ncoc1C)(C(=O)O)c1ccc(Cl)cc1 +456847,COc1cc(C(=O)Nc2cccc(Cl)n2)cc(OC)c1OC,323.07931,[M+H]+,20.0,val,COc1cc(C(=O)Nc2cccc(Cl)n2)cc(OC)c1OC +456848,COc1cc(C(=O)Nc2cccc(Cl)n2)cc(OC)c1OC,323.07931,[M+H]+,20.0,val,COc1cc(C(=O)Nc2cccc(Cl)n2)cc(OC)c1OC +456849,COc1cc(C(=O)Nc2cccc(Cl)n2)cc(OC)c1OC,323.07931,[M+H]+,60.0,val,COc1cc(C(=O)Nc2cccc(Cl)n2)cc(OC)c1OC +456850,COc1cc(C(=O)Nc2cccc(Cl)n2)cc(OC)c1OC,323.07931,[M+H]+,30.0,val,COc1cc(C(=O)Nc2cccc(Cl)n2)cc(OC)c1OC +456851,COc1cc(C(=O)Nc2cccc(Cl)n2)cc(OC)c1OC,323.07931,[M+H]+,20.0,val,COc1cc(C(=O)Nc2cccc(Cl)n2)cc(OC)c1OC +456852,Cc1ccc(NC(=S)NNC(=O)Nc2ccc(Cl)cc2)cc1,333.05823,[M-H]-,20.0,val,Cc1ccc(NC(=S)NNC(=O)Nc2ccc(Cl)cc2)cc1 +456853,Cc1ccc(NC(=S)NNC(=O)Nc2ccc(Cl)cc2)cc1,333.05823,[M-H]-,20.0,val,Cc1ccc(NC(=S)NNC(=O)Nc2ccc(Cl)cc2)cc1 +456854,Cc1ccc(NC(=S)NNC(=O)Nc2ccc(Cl)cc2)cc1,333.05823,[M-H]-,60.0,val,Cc1ccc(NC(=S)NNC(=O)Nc2ccc(Cl)cc2)cc1 +456855,Cc1ccc(NC(=S)NNC(=O)Nc2ccc(Cl)cc2)cc1,333.05823,[M-H]-,15.0,val,Cc1ccc(NC(=S)NNC(=O)Nc2ccc(Cl)cc2)cc1 +456856,Cc1ccc(NC(=S)NNC(=O)Nc2ccc(Cl)cc2)cc1,333.05823,[M-H]-,20.0,val,Cc1ccc(NC(=S)NNC(=O)Nc2ccc(Cl)cc2)cc1 +456857,Cc1ccc(NC(=S)NNC(=O)Nc2ccc(Cl)cc2)cc1,333.05823,[M-H]-,15.0,val,Cc1ccc(NC(=S)NNC(=O)Nc2ccc(Cl)cc2)cc1 +456858,Cc1ccc(NC(=S)NNC(=O)Nc2ccc(Cl)cc2)cc1,333.05823,[M-H]-,20.0,val,Cc1ccc(NC(=S)NNC(=O)Nc2ccc(Cl)cc2)cc1 +456859,Cc1ccc(NC(=S)NNC(=O)Nc2ccc(Cl)cc2)cc1,333.05823,[M-H]-,60.0,val,Cc1ccc(NC(=S)NNC(=O)Nc2ccc(Cl)cc2)cc1 +456860,Cc1ccc(C(=O)NC(=S)Nc2nc(C)cc(C)n2)c(Cl)c1,335.07279,[M+H]+,20.0,val,Cc1ccc(C(=O)NC(=S)Nc2nc(C)cc(C)n2)c(Cl)c1 +456861,Cc1ccc(C(=O)NC(=S)Nc2nc(C)cc(C)n2)c(Cl)c1,335.07279,[M+H]+,20.0,val,Cc1ccc(C(=O)NC(=S)Nc2nc(C)cc(C)n2)c(Cl)c1 +456862,Cc1ccc(C(=O)NC(=S)Nc2nc(C)cc(C)n2)c(Cl)c1,335.07279,[M+H]+,60.0,val,Cc1ccc(C(=O)NC(=S)Nc2nc(C)cc(C)n2)c(Cl)c1 +456863,Cc1ccc(C(=O)NC(=S)Nc2nc(C)cc(C)n2)c(Cl)c1,335.07279,[M+H]+,30.0,val,Cc1ccc(C(=O)NC(=S)Nc2nc(C)cc(C)n2)c(Cl)c1 +456864,Cc1ccc(C(=O)NC(=S)Nc2nc(C)cc(C)n2)c(Cl)c1,335.07279,[M+H]+,20.0,val,Cc1ccc(C(=O)NC(=S)Nc2nc(C)cc(C)n2)c(Cl)c1 +456865,Cc1ccc(NC(=S)NNC(=O)Nc2ccc(Cl)cc2)cc1,316.0544,[M-H2O]+,20.0,val,Cc1ccc(NC(=S)NNC(=O)Nc2ccc(Cl)cc2)cc1 +456866,Cc1ccc(NC(=S)NNC(=O)Nc2ccc(Cl)cc2)cc1,316.0544,[M-H2O]+,20.0,val,Cc1ccc(NC(=S)NNC(=O)Nc2ccc(Cl)cc2)cc1 +456867,Cc1ccc(NC(=S)NNC(=O)Nc2ccc(Cl)cc2)cc1,316.0544,[M-H2O]+,60.0,val,Cc1ccc(NC(=S)NNC(=O)Nc2ccc(Cl)cc2)cc1 +456868,Cc1ccc(NC(=S)NNC(=O)Nc2ccc(Cl)cc2)cc1,316.0544,[M-H2O]+,30.0,val,Cc1ccc(NC(=S)NNC(=O)Nc2ccc(Cl)cc2)cc1 +456869,Cc1ccc(NC(=S)NNC(=O)Nc2ccc(Cl)cc2)cc1,316.0544,[M-H2O]+,20.0,val,Cc1ccc(NC(=S)NNC(=O)Nc2ccc(Cl)cc2)cc1 +456870,Cc1ccc(NC(=S)NNC(=O)Nc2ccc(Cl)cc2)cc1,335.07279,[M+H]+,15.0,val,Cc1ccc(NC(=S)NNC(=O)Nc2ccc(Cl)cc2)cc1 +456871,Cc1ccc(NC(=S)NNC(=O)Nc2ccc(Cl)cc2)cc1,335.07279,[M+H]+,15.0,val,Cc1ccc(NC(=S)NNC(=O)Nc2ccc(Cl)cc2)cc1 +456872,Cc1ccc(NC(=S)NNC(=O)Nc2ccc(Cl)cc2)cc1,335.07279,[M+H]+,60.0,val,Cc1ccc(NC(=S)NNC(=O)Nc2ccc(Cl)cc2)cc1 +456873,Cc1ccc(NC(=S)NNC(=O)Nc2ccc(Cl)cc2)cc1,335.07279,[M+H]+,20.0,val,Cc1ccc(NC(=S)NNC(=O)Nc2ccc(Cl)cc2)cc1 +456874,Cc1ccc(NC(=S)NNC(=O)Nc2ccc(Cl)cc2)cc1,335.07279,[M+H]+,15.0,val,Cc1ccc(NC(=S)NNC(=O)Nc2ccc(Cl)cc2)cc1 +456875,O=C(O)c1cccc(C(=O)NC[C@]23OCCC[C@H]2C3(F)F)c1,310.08964,[M-H]-,20.0,val,O=C(O)c1cccc(C(=O)NC[C@]23OCCC[C@H]2C3(F)F)c1 +456876,O=C(O)c1cccc(C(=O)NC[C@]23OCCC[C@H]2C3(F)F)c1,310.08964,[M-H]-,20.0,val,O=C(O)c1cccc(C(=O)NC[C@]23OCCC[C@H]2C3(F)F)c1 +456877,O=C(O)c1cccc(C(=O)NC[C@]23OCCC[C@H]2C3(F)F)c1,310.08964,[M-H]-,60.0,val,O=C(O)c1cccc(C(=O)NC[C@]23OCCC[C@H]2C3(F)F)c1 +456878,O=C(O)c1cccc(C(=O)NC[C@]23OCCC[C@H]2C3(F)F)c1,310.08964,[M-H]-,30.0,val,O=C(O)c1cccc(C(=O)NC[C@]23OCCC[C@H]2C3(F)F)c1 +456879,O=C(O)c1cccc(C(=O)NC[C@]23OCCC[C@H]2C3(F)F)c1,310.08964,[M-H]-,20.0,val,O=C(O)c1cccc(C(=O)NC[C@]23OCCC[C@H]2C3(F)F)c1 +456880,O=C(O)c1cccc(C(=O)NC[C@]23OCCC[C@H]2C3(F)F)c1,310.08964,[M-H]-,60.0,val,O=C(O)c1cccc(C(=O)NC[C@]23OCCC[C@H]2C3(F)F)c1 +456881,O=C(O)c1cccc(C(=O)NC[C@]23OCCC[C@H]2C3(F)F)c1,310.08964,[M-H]-,30.0,val,O=C(O)c1cccc(C(=O)NC[C@]23OCCC[C@H]2C3(F)F)c1 +456882,O=C(O)c1cccc(C(=O)NC[C@]23OCCC[C@H]2C3(F)F)c1,310.08964,[M-H]-,20.0,val,O=C(O)c1cccc(C(=O)NC[C@]23OCCC[C@H]2C3(F)F)c1 +456883,O=C(O)c1cccc(C(=O)NC[C@]23OCCC[C@H]2C3(F)F)c1,346.06632,[M+Cl]-,20.0,val,O=C(O)c1cccc(C(=O)NC[C@]23OCCC[C@H]2C3(F)F)c1 +456884,O=C(O)c1cccc(C(=O)NC[C@]23OCCC[C@H]2C3(F)F)c1,346.06632,[M+Cl]-,20.0,val,O=C(O)c1cccc(C(=O)NC[C@]23OCCC[C@H]2C3(F)F)c1 +456885,O=C(O)c1cccc(C(=O)NC[C@]23OCCC[C@H]2C3(F)F)c1,346.06632,[M+Cl]-,60.0,val,O=C(O)c1cccc(C(=O)NC[C@]23OCCC[C@H]2C3(F)F)c1 +456886,O=C(O)c1cccc(C(=O)NC[C@]23OCCC[C@H]2C3(F)F)c1,346.06632,[M+Cl]-,15.0,val,O=C(O)c1cccc(C(=O)NC[C@]23OCCC[C@H]2C3(F)F)c1 +456887,O=C(O)c1cccc(C(=O)NC[C@]23OCCC[C@H]2C3(F)F)c1,346.06632,[M+Cl]-,20.0,val,O=C(O)c1cccc(C(=O)NC[C@]23OCCC[C@H]2C3(F)F)c1 +456888,O=C(O)c1cccc(C(=O)NC[C@]23OCCC[C@H]2C3(F)F)c1,312.10419,[M+H]+,20.0,val,O=C(O)c1cccc(C(=O)NC[C@]23OCCC[C@H]2C3(F)F)c1 +456889,O=C(O)c1cccc(C(=O)NC[C@]23OCCC[C@H]2C3(F)F)c1,312.10419,[M+H]+,20.0,val,O=C(O)c1cccc(C(=O)NC[C@]23OCCC[C@H]2C3(F)F)c1 +456890,O=C(O)c1cccc(C(=O)NC[C@]23OCCC[C@H]2C3(F)F)c1,312.10419,[M+H]+,60.0,val,O=C(O)c1cccc(C(=O)NC[C@]23OCCC[C@H]2C3(F)F)c1 +456891,O=C(O)c1cccc(C(=O)NC[C@]23OCCC[C@H]2C3(F)F)c1,312.10419,[M+H]+,15.0,val,O=C(O)c1cccc(C(=O)NC[C@]23OCCC[C@H]2C3(F)F)c1 +456892,O=C(O)c1cccc(C(=O)NC[C@]23OCCC[C@H]2C3(F)F)c1,312.10419,[M+H]+,20.0,val,O=C(O)c1cccc(C(=O)NC[C@]23OCCC[C@H]2C3(F)F)c1 +456893,O=C(c1c(C(F)(F)F)ccc(O)c1)N1CCN(C2CC2)C(=O)C1,327.0962,[M-H]-,20.0,val,O=C(c1cc(O)ccc1C(F)(F)F)N1CCN(C2CC2)C(=O)C1 +456894,O=C(c1c(C(F)(F)F)ccc(O)c1)N1CCN(C2CC2)C(=O)C1,327.0962,[M-H]-,20.0,val,O=C(c1cc(O)ccc1C(F)(F)F)N1CCN(C2CC2)C(=O)C1 +456895,O=C(c1c(C(F)(F)F)ccc(O)c1)N1CCN(C2CC2)C(=O)C1,327.0962,[M-H]-,60.0,val,O=C(c1cc(O)ccc1C(F)(F)F)N1CCN(C2CC2)C(=O)C1 +456896,O=C(c1c(C(F)(F)F)ccc(O)c1)N1CCN(C2CC2)C(=O)C1,327.0962,[M-H]-,20.0,val,O=C(c1cc(O)ccc1C(F)(F)F)N1CCN(C2CC2)C(=O)C1 +456897,O=C(c1c(C(F)(F)F)ccc(O)c1)N1CCN(C2CC2)C(=O)C1,327.0962,[M-H]-,45.0,val,O=C(c1cc(O)ccc1C(F)(F)F)N1CCN(C2CC2)C(=O)C1 +456898,O=C(c1c(C(F)(F)F)ccc(O)c1)N1CCN(C2CC2)C(=O)C1,327.0962,[M-H]-,60.0,val,O=C(c1cc(O)ccc1C(F)(F)F)N1CCN(C2CC2)C(=O)C1 +456899,O=C(c1c(C(F)(F)F)ccc(O)c1)N1CCN(C2CC2)C(=O)C1,327.0962,[M-H]-,20.0,val,O=C(c1cc(O)ccc1C(F)(F)F)N1CCN(C2CC2)C(=O)C1 +456900,O=C(c1c(C(F)(F)F)ccc(O)c1)N1CCN(C2CC2)C(=O)C1,327.0962,[M-H]-,45.0,val,O=C(c1cc(O)ccc1C(F)(F)F)N1CCN(C2CC2)C(=O)C1 +456901,O=C(c1c(C(F)(F)F)ccc(O)c1)N1CCN(C2CC2)C(=O)C1,363.07288,[M+Cl]-,15.0,val,O=C(c1cc(O)ccc1C(F)(F)F)N1CCN(C2CC2)C(=O)C1 +456902,O=C(c1c(C(F)(F)F)ccc(O)c1)N1CCN(C2CC2)C(=O)C1,363.07288,[M+Cl]-,15.0,val,O=C(c1cc(O)ccc1C(F)(F)F)N1CCN(C2CC2)C(=O)C1 +456903,O=C(c1c(C(F)(F)F)ccc(O)c1)N1CCN(C2CC2)C(=O)C1,363.07288,[M+Cl]-,20.0,val,O=C(c1cc(O)ccc1C(F)(F)F)N1CCN(C2CC2)C(=O)C1 +456904,O=C(c1c(C(F)(F)F)ccc(O)c1)N1CCN(C2CC2)C(=O)C1,363.07288,[M+Cl]-,60.0,val,O=C(c1cc(O)ccc1C(F)(F)F)N1CCN(C2CC2)C(=O)C1 +456905,O=C(c1c(C(F)(F)F)ccc(O)c1)N1CCN(C2CC2)C(=O)C1,363.07288,[M+Cl]-,15.0,val,O=C(c1cc(O)ccc1C(F)(F)F)N1CCN(C2CC2)C(=O)C1 +456906,O=C(c1c(C(F)(F)F)ccc(O)c1)N1CCN(C2CC2)C(=O)C1,329.11075,[M+H]+,20.0,val,O=C(c1cc(O)ccc1C(F)(F)F)N1CCN(C2CC2)C(=O)C1 +456907,O=C(c1c(C(F)(F)F)ccc(O)c1)N1CCN(C2CC2)C(=O)C1,329.11075,[M+H]+,20.0,val,O=C(c1cc(O)ccc1C(F)(F)F)N1CCN(C2CC2)C(=O)C1 +456908,O=C(c1c(C(F)(F)F)ccc(O)c1)N1CCN(C2CC2)C(=O)C1,329.11075,[M+H]+,60.0,val,O=C(c1cc(O)ccc1C(F)(F)F)N1CCN(C2CC2)C(=O)C1 +456909,O=C(c1c(C(F)(F)F)ccc(O)c1)N1CCN(C2CC2)C(=O)C1,329.11075,[M+H]+,15.0,val,O=C(c1cc(O)ccc1C(F)(F)F)N1CCN(C2CC2)C(=O)C1 +456910,O=C(c1c(C(F)(F)F)ccc(O)c1)N1CCN(C2CC2)C(=O)C1,329.11075,[M+H]+,20.0,val,O=C(c1cc(O)ccc1C(F)(F)F)N1CCN(C2CC2)C(=O)C1 +456911,O=C(NCCC(O)c1ccco1)Nc1ccc(C(F)(F)F)cc1,327.0962,[M-H]-,20.0,val,O=C(NCCC(O)c1ccco1)Nc1ccc(C(F)(F)F)cc1 +456912,O=C(NCCC(O)c1ccco1)Nc1ccc(C(F)(F)F)cc1,327.0962,[M-H]-,20.0,val,O=C(NCCC(O)c1ccco1)Nc1ccc(C(F)(F)F)cc1 +456913,O=C(NCCC(O)c1ccco1)Nc1ccc(C(F)(F)F)cc1,327.0962,[M-H]-,60.0,val,O=C(NCCC(O)c1ccco1)Nc1ccc(C(F)(F)F)cc1 +456914,O=C(NCCC(O)c1ccco1)Nc1ccc(C(F)(F)F)cc1,327.0962,[M-H]-,15.0,val,O=C(NCCC(O)c1ccco1)Nc1ccc(C(F)(F)F)cc1 +456915,O=C(NCCC(O)c1ccco1)Nc1ccc(C(F)(F)F)cc1,327.0962,[M-H]-,20.0,val,O=C(NCCC(O)c1ccco1)Nc1ccc(C(F)(F)F)cc1 +456916,O=C(NCCC(O)c1ccco1)Nc1ccc(C(F)(F)F)cc1,327.0962,[M-H]-,15.0,val,O=C(NCCC(O)c1ccco1)Nc1ccc(C(F)(F)F)cc1 +456917,O=C(NCCC(O)c1ccco1)Nc1ccc(C(F)(F)F)cc1,327.0962,[M-H]-,20.0,val,O=C(NCCC(O)c1ccco1)Nc1ccc(C(F)(F)F)cc1 +456918,O=C(NCCC(O)c1ccco1)Nc1ccc(C(F)(F)F)cc1,327.0962,[M-H]-,60.0,val,O=C(NCCC(O)c1ccco1)Nc1ccc(C(F)(F)F)cc1 +456919,O=C(NCCC(O)c1ccco1)Nc1ccc(C(F)(F)F)cc1,363.07288,[M+Cl]-,20.0,val,O=C(NCCC(O)c1ccco1)Nc1ccc(C(F)(F)F)cc1 +456920,O=C(NCCC(O)c1ccco1)Nc1ccc(C(F)(F)F)cc1,363.07288,[M+Cl]-,20.0,val,O=C(NCCC(O)c1ccco1)Nc1ccc(C(F)(F)F)cc1 +456921,O=C(NCCC(O)c1ccco1)Nc1ccc(C(F)(F)F)cc1,363.07288,[M+Cl]-,30.0,val,O=C(NCCC(O)c1ccco1)Nc1ccc(C(F)(F)F)cc1 +456922,O=C(NCCC(O)c1ccco1)Nc1ccc(C(F)(F)F)cc1,363.07288,[M+Cl]-,60.0,val,O=C(NCCC(O)c1ccco1)Nc1ccc(C(F)(F)F)cc1 +456923,O=C(NCCC(O)c1ccco1)Nc1ccc(C(F)(F)F)cc1,363.07288,[M+Cl]-,15.0,val,O=C(NCCC(O)c1ccco1)Nc1ccc(C(F)(F)F)cc1 +456924,O=C(NCCC(O)c1ccco1)Nc1ccc(C(F)(F)F)cc1,363.07288,[M+Cl]-,20.0,val,O=C(NCCC(O)c1ccco1)Nc1ccc(C(F)(F)F)cc1 +456925,O=C(NCCC(O)c1ccco1)Nc1ccc(C(F)(F)F)cc1,363.07288,[M+Cl]-,20.0,val,O=C(NCCC(O)c1ccco1)Nc1ccc(C(F)(F)F)cc1 +456926,O=C(NCCC(O)c1ccco1)Nc1ccc(C(F)(F)F)cc1,363.07288,[M+Cl]-,60.0,val,O=C(NCCC(O)c1ccco1)Nc1ccc(C(F)(F)F)cc1 +456927,O=C(NCCC(O)c1ccco1)Nc1ccc(C(F)(F)F)cc1,373.10168,[M+FA]-,20.0,val,O=C(NCCC(O)c1ccco1)Nc1ccc(C(F)(F)F)cc1 +456928,O=C(NCCC(O)c1ccco1)Nc1ccc(C(F)(F)F)cc1,373.10168,[M+FA]-,20.0,val,O=C(NCCC(O)c1ccco1)Nc1ccc(C(F)(F)F)cc1 +456929,O=C(NCCC(O)c1ccco1)Nc1ccc(C(F)(F)F)cc1,373.10168,[M+FA]-,60.0,val,O=C(NCCC(O)c1ccco1)Nc1ccc(C(F)(F)F)cc1 +456930,O=C(NCCC(O)c1ccco1)Nc1ccc(C(F)(F)F)cc1,373.10168,[M+FA]-,15.0,val,O=C(NCCC(O)c1ccco1)Nc1ccc(C(F)(F)F)cc1 +456931,O=C(NCCC(O)c1ccco1)Nc1ccc(C(F)(F)F)cc1,373.10168,[M+FA]-,20.0,val,O=C(NCCC(O)c1ccco1)Nc1ccc(C(F)(F)F)cc1 +456932,O=C(NCCC(O)c1ccco1)Nc1ccc(C(F)(F)F)cc1,373.10168,[M+FA]-,20.0,val,O=C(NCCC(O)c1ccco1)Nc1ccc(C(F)(F)F)cc1 +456933,O=C(NCCC(O)c1ccco1)Nc1ccc(C(F)(F)F)cc1,373.10168,[M+FA]-,15.0,val,O=C(NCCC(O)c1ccco1)Nc1ccc(C(F)(F)F)cc1 +456934,O=C(NCCC(O)c1ccco1)Nc1ccc(C(F)(F)F)cc1,373.10168,[M+FA]-,60.0,val,O=C(NCCC(O)c1ccco1)Nc1ccc(C(F)(F)F)cc1 +456935,COC(CNC(=O)Nc1ccccc1C(F)(F)F)c1ccco1,327.0962,[M-H]-,20.0,val,COC(CNC(=O)Nc1ccccc1C(F)(F)F)c1ccco1 +456936,COC(CNC(=O)Nc1ccccc1C(F)(F)F)c1ccco1,327.0962,[M-H]-,20.0,val,COC(CNC(=O)Nc1ccccc1C(F)(F)F)c1ccco1 +456937,COC(CNC(=O)Nc1ccccc1C(F)(F)F)c1ccco1,327.0962,[M-H]-,60.0,val,COC(CNC(=O)Nc1ccccc1C(F)(F)F)c1ccco1 +456938,COC(CNC(=O)Nc1ccccc1C(F)(F)F)c1ccco1,327.0962,[M-H]-,15.0,val,COC(CNC(=O)Nc1ccccc1C(F)(F)F)c1ccco1 +456939,COC(CNC(=O)Nc1ccccc1C(F)(F)F)c1ccco1,327.0962,[M-H]-,20.0,val,COC(CNC(=O)Nc1ccccc1C(F)(F)F)c1ccco1 +456940,O=C(NCCC(O)c1ccco1)Nc1ccc(C(F)(F)F)cc1,311.10019,[M+H-H2O]+,20.0,val,O=C(NCCC(O)c1ccco1)Nc1ccc(C(F)(F)F)cc1 +456941,O=C(NCCC(O)c1ccco1)Nc1ccc(C(F)(F)F)cc1,311.10019,[M+H-H2O]+,20.0,val,O=C(NCCC(O)c1ccco1)Nc1ccc(C(F)(F)F)cc1 +456942,O=C(NCCC(O)c1ccco1)Nc1ccc(C(F)(F)F)cc1,311.10019,[M+H-H2O]+,60.0,val,O=C(NCCC(O)c1ccco1)Nc1ccc(C(F)(F)F)cc1 +456943,O=C(NCCC(O)c1ccco1)Nc1ccc(C(F)(F)F)cc1,311.10019,[M+H-H2O]+,15.0,val,O=C(NCCC(O)c1ccco1)Nc1ccc(C(F)(F)F)cc1 +456944,O=C(NCCC(O)c1ccco1)Nc1ccc(C(F)(F)F)cc1,311.10019,[M+H-H2O]+,20.0,val,O=C(NCCC(O)c1ccco1)Nc1ccc(C(F)(F)F)cc1 +456945,COC(CNC(=O)Nc1ccccc1C(F)(F)F)c1ccco1,329.11075,[M+H]+,20.0,val,COC(CNC(=O)Nc1ccccc1C(F)(F)F)c1ccco1 +456946,COC(CNC(=O)Nc1ccccc1C(F)(F)F)c1ccco1,329.11075,[M+H]+,60.0,val,COC(CNC(=O)Nc1ccccc1C(F)(F)F)c1ccco1 +456947,COC(CNC(=O)Nc1ccccc1C(F)(F)F)c1ccco1,329.11075,[M+H]+,20.0,val,COC(CNC(=O)Nc1ccccc1C(F)(F)F)c1ccco1 +456948,COC(CNC(=O)Nc1ccccc1C(F)(F)F)c1ccco1,329.11075,[M+H]+,20.0,val,COC(CNC(=O)Nc1ccccc1C(F)(F)F)c1ccco1 +456949,CC(NC(=O)Nc1csnc1-c1ccccc1)C(=O)NCC(F)(F)F,371.0795,[M-H]-,20.0,val,CC(NC(=O)Nc1csnc1-c1ccccc1)C(=O)NCC(F)(F)F +456950,CC(NC(=O)Nc1csnc1-c1ccccc1)C(=O)NCC(F)(F)F,371.0795,[M-H]-,20.0,val,CC(NC(=O)Nc1csnc1-c1ccccc1)C(=O)NCC(F)(F)F +456951,CC(NC(=O)Nc1csnc1-c1ccccc1)C(=O)NCC(F)(F)F,371.0795,[M-H]-,60.0,val,CC(NC(=O)Nc1csnc1-c1ccccc1)C(=O)NCC(F)(F)F +456952,CC(NC(=O)Nc1csnc1-c1ccccc1)C(=O)NCC(F)(F)F,371.0795,[M-H]-,15.0,val,CC(NC(=O)Nc1csnc1-c1ccccc1)C(=O)NCC(F)(F)F +456953,CC(NC(=O)Nc1csnc1-c1ccccc1)C(=O)NCC(F)(F)F,371.0795,[M-H]-,20.0,val,CC(NC(=O)Nc1csnc1-c1ccccc1)C(=O)NCC(F)(F)F +456954,CC(NC(=O)Nc1csnc1-c1ccccc1)C(=O)NCC(F)(F)F,371.0795,[M-H]-,60.0,val,CC(NC(=O)Nc1csnc1-c1ccccc1)C(=O)NCC(F)(F)F +456955,CC(NC(=O)Nc1csnc1-c1ccccc1)C(=O)NCC(F)(F)F,371.0795,[M-H]-,15.0,val,CC(NC(=O)Nc1csnc1-c1ccccc1)C(=O)NCC(F)(F)F +456956,CC(NC(=O)Nc1csnc1-c1ccccc1)C(=O)NCC(F)(F)F,371.0795,[M-H]-,20.0,val,CC(NC(=O)Nc1csnc1-c1ccccc1)C(=O)NCC(F)(F)F +456957,CC(NC(=O)Nc1csnc1-c1ccccc1)C(=O)NCC(F)(F)F,407.05618,[M+Cl]-,20.0,val,CC(NC(=O)Nc1csnc1-c1ccccc1)C(=O)NCC(F)(F)F +456958,CC(NC(=O)Nc1csnc1-c1ccccc1)C(=O)NCC(F)(F)F,407.05618,[M+Cl]-,20.0,val,CC(NC(=O)Nc1csnc1-c1ccccc1)C(=O)NCC(F)(F)F +456959,CC(NC(=O)Nc1csnc1-c1ccccc1)C(=O)NCC(F)(F)F,407.05618,[M+Cl]-,60.0,val,CC(NC(=O)Nc1csnc1-c1ccccc1)C(=O)NCC(F)(F)F +456960,CC(NC(=O)Nc1csnc1-c1ccccc1)C(=O)NCC(F)(F)F,407.05618,[M+Cl]-,15.0,val,CC(NC(=O)Nc1csnc1-c1ccccc1)C(=O)NCC(F)(F)F +456961,CC(NC(=O)Nc1csnc1-c1ccccc1)C(=O)NCC(F)(F)F,407.05618,[M+Cl]-,20.0,val,CC(NC(=O)Nc1csnc1-c1ccccc1)C(=O)NCC(F)(F)F +456962,CC(NC(=O)Nc1csnc1-c1ccccc1)C(=O)NCC(F)(F)F,417.08498,[M+FA]-,20.0,val,CC(NC(=O)Nc1csnc1-c1ccccc1)C(=O)NCC(F)(F)F +456963,CC(NC(=O)Nc1csnc1-c1ccccc1)C(=O)NCC(F)(F)F,417.08498,[M+FA]-,20.0,val,CC(NC(=O)Nc1csnc1-c1ccccc1)C(=O)NCC(F)(F)F +456964,CC(NC(=O)Nc1csnc1-c1ccccc1)C(=O)NCC(F)(F)F,417.08498,[M+FA]-,60.0,val,CC(NC(=O)Nc1csnc1-c1ccccc1)C(=O)NCC(F)(F)F +456965,CC(NC(=O)Nc1csnc1-c1ccccc1)C(=O)NCC(F)(F)F,417.08498,[M+FA]-,15.0,val,CC(NC(=O)Nc1csnc1-c1ccccc1)C(=O)NCC(F)(F)F +456966,CC(NC(=O)Nc1csnc1-c1ccccc1)C(=O)NCC(F)(F)F,417.08498,[M+FA]-,20.0,val,CC(NC(=O)Nc1csnc1-c1ccccc1)C(=O)NCC(F)(F)F +456967,CC(NC(=O)Nc1csnc1-c1ccccc1)C(=O)NCC(F)(F)F,373.09406,[M+H]+,20.0,val,CC(NC(=O)Nc1csnc1-c1ccccc1)C(=O)NCC(F)(F)F +456968,CC(NC(=O)Nc1csnc1-c1ccccc1)C(=O)NCC(F)(F)F,373.09406,[M+H]+,20.0,val,CC(NC(=O)Nc1csnc1-c1ccccc1)C(=O)NCC(F)(F)F +456969,CC(NC(=O)Nc1csnc1-c1ccccc1)C(=O)NCC(F)(F)F,373.09406,[M+H]+,60.0,val,CC(NC(=O)Nc1csnc1-c1ccccc1)C(=O)NCC(F)(F)F +456970,CC(NC(=O)Nc1csnc1-c1ccccc1)C(=O)NCC(F)(F)F,373.09406,[M+H]+,30.0,val,CC(NC(=O)Nc1csnc1-c1ccccc1)C(=O)NCC(F)(F)F +456971,CC(NC(=O)Nc1csnc1-c1ccccc1)C(=O)NCC(F)(F)F,373.09406,[M+H]+,20.0,val,CC(NC(=O)Nc1csnc1-c1ccccc1)C(=O)NCC(F)(F)F +456972,Cc1cc(C(=O)NCC2CC2)c2ccc(F)cc2n1,259.12412,[M+H]+,20.0,val,Cc1cc(C(=O)NCC2CC2)c2ccc(F)cc2n1 +456973,Cc1cc(C(=O)NCC2CC2)c2ccc(F)cc2n1,259.12412,[M+H]+,20.0,val,Cc1cc(C(=O)NCC2CC2)c2ccc(F)cc2n1 +456974,Cc1cc(C(=O)NCC2CC2)c2ccc(F)cc2n1,259.12412,[M+H]+,60.0,val,Cc1cc(C(=O)NCC2CC2)c2ccc(F)cc2n1 +456975,Cc1cc(C(=O)NCC2CC2)c2ccc(F)cc2n1,259.12412,[M+H]+,20.0,val,Cc1cc(C(=O)NCC2CC2)c2ccc(F)cc2n1 +456976,Cc1cc(C(=O)NCC2CC2)c2ccc(F)cc2n1,259.12412,[M+H]+,45.0,val,Cc1cc(C(=O)NCC2CC2)c2ccc(F)cc2n1 +456977,Cc1cc(C(=O)NCC2CC2)c2ccc(F)cc2n1,259.12412,[M+H]+,60.0,val,Cc1cc(C(=O)NCC2CC2)c2ccc(F)cc2n1 +456978,Cc1cc(C(=O)NCC2CC2)c2ccc(F)cc2n1,259.12412,[M+H]+,20.0,val,Cc1cc(C(=O)NCC2CC2)c2ccc(F)cc2n1 +456979,Cc1cc(C(=O)NCC2CC2)c2ccc(F)cc2n1,259.12412,[M+H]+,45.0,val,Cc1cc(C(=O)NCC2CC2)c2ccc(F)cc2n1 +456980,CC1OCCC1C(=O)Nc1ncc(-c2ccc(F)cc2)s1,305.07655,[M-H]-,20.0,val,CC1OCCC1C(=O)Nc1ncc(-c2ccc(F)cc2)s1 +456981,CC1OCCC1C(=O)Nc1ncc(-c2ccc(F)cc2)s1,305.07655,[M-H]-,20.0,val,CC1OCCC1C(=O)Nc1ncc(-c2ccc(F)cc2)s1 +456982,CC1OCCC1C(=O)Nc1ncc(-c2ccc(F)cc2)s1,305.07655,[M-H]-,60.0,val,CC1OCCC1C(=O)Nc1ncc(-c2ccc(F)cc2)s1 +456983,CC1OCCC1C(=O)Nc1ncc(-c2ccc(F)cc2)s1,305.07655,[M-H]-,20.0,val,CC1OCCC1C(=O)Nc1ncc(-c2ccc(F)cc2)s1 +456984,CC1OCCC1C(=O)Nc1ncc(-c2ccc(F)cc2)s1,305.07655,[M-H]-,45.0,val,CC1OCCC1C(=O)Nc1ncc(-c2ccc(F)cc2)s1 +456985,CC1OCCC1C(=O)Nc1ncc(-c2ccc(F)cc2)s1,305.07655,[M-H]-,60.0,val,CC1OCCC1C(=O)Nc1ncc(-c2ccc(F)cc2)s1 +456986,CC1OCCC1C(=O)Nc1ncc(-c2ccc(F)cc2)s1,305.07655,[M-H]-,20.0,val,CC1OCCC1C(=O)Nc1ncc(-c2ccc(F)cc2)s1 +456987,CC1OCCC1C(=O)Nc1ncc(-c2ccc(F)cc2)s1,305.07655,[M-H]-,45.0,val,CC1OCCC1C(=O)Nc1ncc(-c2ccc(F)cc2)s1 +456988,O=S(=O)(c1cnccc1)N(Cc1ccc(F)cc1)C1CC1,307.0911,[M+H]+,20.0,val,O=S(=O)(c1cccnc1)N(Cc1ccc(F)cc1)C1CC1 +456989,O=S(=O)(c1cnccc1)N(Cc1ccc(F)cc1)C1CC1,307.0911,[M+H]+,20.0,val,O=S(=O)(c1cccnc1)N(Cc1ccc(F)cc1)C1CC1 +456990,O=S(=O)(c1cnccc1)N(Cc1ccc(F)cc1)C1CC1,307.0911,[M+H]+,60.0,val,O=S(=O)(c1cccnc1)N(Cc1ccc(F)cc1)C1CC1 +456991,O=S(=O)(c1cnccc1)N(Cc1ccc(F)cc1)C1CC1,307.0911,[M+H]+,30.0,val,O=S(=O)(c1cccnc1)N(Cc1ccc(F)cc1)C1CC1 +456992,O=S(=O)(c1cnccc1)N(Cc1ccc(F)cc1)C1CC1,307.0911,[M+H]+,20.0,val,O=S(=O)(c1cccnc1)N(Cc1ccc(F)cc1)C1CC1 +456993,O=S(=O)(c1cnccc1)N(Cc1ccc(F)cc1)C1CC1,307.0911,[M+H]+,60.0,val,O=S(=O)(c1cccnc1)N(Cc1ccc(F)cc1)C1CC1 +456994,O=S(=O)(c1cnccc1)N(Cc1ccc(F)cc1)C1CC1,307.0911,[M+H]+,30.0,val,O=S(=O)(c1cccnc1)N(Cc1ccc(F)cc1)C1CC1 +456995,O=S(=O)(c1cnccc1)N(Cc1ccc(F)cc1)C1CC1,307.0911,[M+H]+,20.0,val,O=S(=O)(c1cccnc1)N(Cc1ccc(F)cc1)C1CC1 +456996,CC1OCCC1C(=O)Nc1ncc(-c2ccc(F)cc2)s1,307.0911,[M+H]+,20.0,val,CC1OCCC1C(=O)Nc1ncc(-c2ccc(F)cc2)s1 +456997,CC1OCCC1C(=O)Nc1ncc(-c2ccc(F)cc2)s1,307.0911,[M+H]+,20.0,val,CC1OCCC1C(=O)Nc1ncc(-c2ccc(F)cc2)s1 +456998,CC1OCCC1C(=O)Nc1ncc(-c2ccc(F)cc2)s1,307.0911,[M+H]+,60.0,val,CC1OCCC1C(=O)Nc1ncc(-c2ccc(F)cc2)s1 +456999,CC1OCCC1C(=O)Nc1ncc(-c2ccc(F)cc2)s1,307.0911,[M+H]+,30.0,val,CC1OCCC1C(=O)Nc1ncc(-c2ccc(F)cc2)s1 +457000,CC1OCCC1C(=O)Nc1ncc(-c2ccc(F)cc2)s1,307.0911,[M+H]+,20.0,val,CC1OCCC1C(=O)Nc1ncc(-c2ccc(F)cc2)s1 +457001,CC1OCCC1C(=O)Nc1ncc(-c2ccc(F)cc2)s1,307.0911,[M+H]+,60.0,val,CC1OCCC1C(=O)Nc1ncc(-c2ccc(F)cc2)s1 +457002,CC1OCCC1C(=O)Nc1ncc(-c2ccc(F)cc2)s1,307.0911,[M+H]+,30.0,val,CC1OCCC1C(=O)Nc1ncc(-c2ccc(F)cc2)s1 +457003,CC1OCCC1C(=O)Nc1ncc(-c2ccc(F)cc2)s1,307.0911,[M+H]+,20.0,val,CC1OCCC1C(=O)Nc1ncc(-c2ccc(F)cc2)s1 +457004,O=C(NCCCNC(=O)c1ccccc1F)c1cccs1,305.07655,[M-H]-,20.0,val,O=C(NCCCNC(=O)c1ccccc1F)c1cccs1 +457005,O=C(NCCCNC(=O)c1ccccc1F)c1cccs1,305.07655,[M-H]-,20.0,val,O=C(NCCCNC(=O)c1ccccc1F)c1cccs1 +457006,O=C(NCCCNC(=O)c1ccccc1F)c1cccs1,305.07655,[M-H]-,60.0,val,O=C(NCCCNC(=O)c1ccccc1F)c1cccs1 +457007,O=C(NCCCNC(=O)c1ccccc1F)c1cccs1,305.07655,[M-H]-,30.0,val,O=C(NCCCNC(=O)c1ccccc1F)c1cccs1 +457008,O=C(NCCCNC(=O)c1ccccc1F)c1cccs1,305.07655,[M-H]-,20.0,val,O=C(NCCCNC(=O)c1ccccc1F)c1cccs1 +457009,O=C(NCCCNC(=O)c1ccccc1F)c1cccs1,305.07655,[M-H]-,20.0,val,O=C(NCCCNC(=O)c1ccccc1F)c1cccs1 +457010,O=C(NCCCNC(=O)c1ccccc1F)c1cccs1,305.07655,[M-H]-,30.0,val,O=C(NCCCNC(=O)c1ccccc1F)c1cccs1 +457011,O=C(NCCCNC(=O)c1ccccc1F)c1cccs1,305.07655,[M-H]-,60.0,val,O=C(NCCCNC(=O)c1ccccc1F)c1cccs1 +457012,O=C(NCCCNC(=O)c1ccccc1F)c1cccs1,341.05323,[M+Cl]-,20.0,val,O=C(NCCCNC(=O)c1ccccc1F)c1cccs1 +457013,O=C(NCCCNC(=O)c1ccccc1F)c1cccs1,341.05323,[M+Cl]-,20.0,val,O=C(NCCCNC(=O)c1ccccc1F)c1cccs1 +457014,O=C(NCCCNC(=O)c1ccccc1F)c1cccs1,341.05323,[M+Cl]-,15.0,val,O=C(NCCCNC(=O)c1ccccc1F)c1cccs1 +457015,O=C(NCCCNC(=O)c1ccccc1F)c1cccs1,351.08203,[M+FA]-,15.0,val,O=C(NCCCNC(=O)c1ccccc1F)c1cccs1 +457016,O=C(NCCCNC(=O)c1ccccc1F)c1cccs1,351.08203,[M+FA]-,15.0,val,O=C(NCCCNC(=O)c1ccccc1F)c1cccs1 +457017,O=C(NCCCNC(=O)c1ccccc1F)c1cccs1,351.08203,[M+FA]-,20.0,val,O=C(NCCCNC(=O)c1ccccc1F)c1cccs1 +457018,O=C(NCCCNC(=O)c1ccccc1F)c1cccs1,351.08203,[M+FA]-,60.0,val,O=C(NCCCNC(=O)c1ccccc1F)c1cccs1 +457019,O=C(NCCCNC(=O)c1ccccc1F)c1cccs1,351.08203,[M+FA]-,15.0,val,O=C(NCCCNC(=O)c1ccccc1F)c1cccs1 +457020,O=C(NCCCNC(=O)c1ccccc1F)c1cccs1,307.0911,[M+H]+,20.0,val,O=C(NCCCNC(=O)c1ccccc1F)c1cccs1 +457021,O=C(NCCCNC(=O)c1ccccc1F)c1cccs1,307.0911,[M+H]+,20.0,val,O=C(NCCCNC(=O)c1ccccc1F)c1cccs1 +457022,O=C(NCCCNC(=O)c1ccccc1F)c1cccs1,307.0911,[M+H]+,60.0,val,O=C(NCCCNC(=O)c1ccccc1F)c1cccs1 +457023,O=C(NCCCNC(=O)c1ccccc1F)c1cccs1,307.0911,[M+H]+,30.0,val,O=C(NCCCNC(=O)c1ccccc1F)c1cccs1 +457024,O=C(NCCCNC(=O)c1ccccc1F)c1cccs1,307.0911,[M+H]+,20.0,val,O=C(NCCCNC(=O)c1ccccc1F)c1cccs1 +457025,O=C(NCCCNC(=O)c1ccccc1F)c1cccs1,307.0911,[M+H]+,60.0,val,O=C(NCCCNC(=O)c1ccccc1F)c1cccs1 +457026,O=C(NCCCNC(=O)c1ccccc1F)c1cccs1,307.0911,[M+H]+,30.0,val,O=C(NCCCNC(=O)c1ccccc1F)c1cccs1 +457027,O=C(NCCCNC(=O)c1ccccc1F)c1cccs1,307.0911,[M+H]+,20.0,val,O=C(NCCCNC(=O)c1ccccc1F)c1cccs1 +457028,CC(NC(=S)Nc1ccc(F)cc1)c1ccccc1,273.08672,[M-H]-,20.0,val,CC(NC(=S)Nc1ccc(F)cc1)c1ccccc1 +457029,CC(NC(=S)Nc1ccc(F)cc1)c1ccccc1,273.08672,[M-H]-,20.0,val,CC(NC(=S)Nc1ccc(F)cc1)c1ccccc1 +457030,CC(NC(=S)Nc1ccc(F)cc1)c1ccccc1,273.08672,[M-H]-,60.0,val,CC(NC(=S)Nc1ccc(F)cc1)c1ccccc1 +457031,CC(NC(=S)Nc1ccc(F)cc1)c1ccccc1,273.08672,[M-H]-,15.0,val,CC(NC(=S)Nc1ccc(F)cc1)c1ccccc1 +457032,CC(NC(=S)Nc1ccc(F)cc1)c1ccccc1,273.08672,[M-H]-,20.0,val,CC(NC(=S)Nc1ccc(F)cc1)c1ccccc1 +457033,CC(NC(=S)Nc1ccc(F)cc1)c1ccccc1,273.08672,[M-H]-,60.0,val,CC(NC(=S)Nc1ccc(F)cc1)c1ccccc1 +457034,CC(NC(=S)Nc1ccc(F)cc1)c1ccccc1,273.08672,[M-H]-,15.0,val,CC(NC(=S)Nc1ccc(F)cc1)c1ccccc1 +457035,CC(NC(=S)Nc1ccc(F)cc1)c1ccccc1,273.08672,[M-H]-,20.0,val,CC(NC(=S)Nc1ccc(F)cc1)c1ccccc1 +457036,CC(NC(=S)Nc1ccc(F)cc1)c1ccccc1,309.0634,[M+Cl]-,20.0,val,CC(NC(=S)Nc1ccc(F)cc1)c1ccccc1 +457037,CC(NC(=S)Nc1ccc(F)cc1)c1ccccc1,309.0634,[M+Cl]-,20.0,val,CC(NC(=S)Nc1ccc(F)cc1)c1ccccc1 +457038,CC(NC(=S)Nc1ccc(F)cc1)c1ccccc1,309.0634,[M+Cl]-,60.0,val,CC(NC(=S)Nc1ccc(F)cc1)c1ccccc1 +457039,CC(NC(=S)Nc1ccc(F)cc1)c1ccccc1,309.0634,[M+Cl]-,15.0,val,CC(NC(=S)Nc1ccc(F)cc1)c1ccccc1 +457040,CC(NC(=S)Nc1ccc(F)cc1)c1ccccc1,309.0634,[M+Cl]-,20.0,val,CC(NC(=S)Nc1ccc(F)cc1)c1ccccc1 +457041,CC(NC(=S)Nc1ccc(F)cc1)c1ccccc1,309.0634,[M+Cl]-,60.0,val,CC(NC(=S)Nc1ccc(F)cc1)c1ccccc1 +457042,CC(NC(=S)Nc1ccc(F)cc1)c1ccccc1,309.0634,[M+Cl]-,15.0,val,CC(NC(=S)Nc1ccc(F)cc1)c1ccccc1 +457043,CC(NC(=S)Nc1ccc(F)cc1)c1ccccc1,309.0634,[M+Cl]-,20.0,val,CC(NC(=S)Nc1ccc(F)cc1)c1ccccc1 +457044,CC(NC(=S)Nc1ccc(F)cc1)c1ccccc1,319.0922,[M+FA]-,20.0,val,CC(NC(=S)Nc1ccc(F)cc1)c1ccccc1 +457045,CC(NC(=S)Nc1ccc(F)cc1)c1ccccc1,319.0922,[M+FA]-,20.0,val,CC(NC(=S)Nc1ccc(F)cc1)c1ccccc1 +457046,CC(NC(=S)Nc1ccc(F)cc1)c1ccccc1,319.0922,[M+FA]-,60.0,val,CC(NC(=S)Nc1ccc(F)cc1)c1ccccc1 +457047,CC(NC(=S)Nc1ccc(F)cc1)c1ccccc1,319.0922,[M+FA]-,15.0,val,CC(NC(=S)Nc1ccc(F)cc1)c1ccccc1 +457048,CC(NC(=S)Nc1ccc(F)cc1)c1ccccc1,319.0922,[M+FA]-,20.0,val,CC(NC(=S)Nc1ccc(F)cc1)c1ccccc1 +457049,CC(NC(=S)Nc1ccc(F)cc1)c1ccccc1,275.10127,[M+H]+,20.0,val,CC(NC(=S)Nc1ccc(F)cc1)c1ccccc1 +457050,CC(NC(=S)Nc1ccc(F)cc1)c1ccccc1,275.10127,[M+H]+,20.0,val,CC(NC(=S)Nc1ccc(F)cc1)c1ccccc1 +457051,CC(NC(=S)Nc1ccc(F)cc1)c1ccccc1,275.10127,[M+H]+,15.0,val,CC(NC(=S)Nc1ccc(F)cc1)c1ccccc1 +457052,CC(NC(=S)Nc1ccc(F)cc1)c1ccccc1,275.10127,[M+H]+,60.0,val,CC(NC(=S)Nc1ccc(F)cc1)c1ccccc1 +457053,CC(NC(=S)Nc1ccc(F)cc1)c1ccccc1,275.10127,[M+H]+,30.0,val,CC(NC(=S)Nc1ccc(F)cc1)c1ccccc1 +457054,CC(NC(=S)Nc1ccc(F)cc1)c1ccccc1,275.10127,[M+H]+,20.0,val,CC(NC(=S)Nc1ccc(F)cc1)c1ccccc1 +457055,CC(NC(=S)Nc1ccc(F)cc1)c1ccccc1,275.10127,[M+H]+,60.0,val,CC(NC(=S)Nc1ccc(F)cc1)c1ccccc1 +457056,CC(NC(=S)Nc1ccc(F)cc1)c1ccccc1,275.10127,[M+H]+,20.0,val,CC(NC(=S)Nc1ccc(F)cc1)c1ccccc1 +457057,Cc1cc(CNc2cc3c(C)[nH]nc3nc2)c(F)cc1,270.12753,[M]+,45.0,val,Cc1ccc(F)c(CNc2cnc3n[nH]c(C)c3c2)c1 +457058,Cc1cc(CNc2cc3c(C)[nH]nc3nc2)c(F)cc1,270.12753,[M]+,45.0,val,Cc1ccc(F)c(CNc2cnc3n[nH]c(C)c3c2)c1 +457059,Cc1cc(CNc2cc3c(C)[nH]nc3nc2)c(F)cc1,270.12753,[M]+,60.0,val,Cc1ccc(F)c(CNc2cnc3n[nH]c(C)c3c2)c1 +457060,Cc1cc(CNc2cc3c(C)[nH]nc3nc2)c(F)cc1,270.12753,[M]+,20.0,val,Cc1ccc(F)c(CNc2cnc3n[nH]c(C)c3c2)c1 +457061,Cc1cc(CNc2cc3c(C)[nH]nc3nc2)c(F)cc1,270.12753,[M]+,45.0,val,Cc1ccc(F)c(CNc2cnc3n[nH]c(C)c3c2)c1 +457062,Cc1cc(CNc2cc3c(C)[nH]nc3nc2)c(F)cc1,271.13535,[M+H]+,20.0,val,Cc1ccc(F)c(CNc2cnc3n[nH]c(C)c3c2)c1 +457063,Cc1cc(CNc2cc3c(C)[nH]nc3nc2)c(F)cc1,271.13535,[M+H]+,20.0,val,Cc1ccc(F)c(CNc2cnc3n[nH]c(C)c3c2)c1 +457064,Cc1cc(CNc2cc3c(C)[nH]nc3nc2)c(F)cc1,271.13535,[M+H]+,60.0,val,Cc1ccc(F)c(CNc2cnc3n[nH]c(C)c3c2)c1 +457065,Cc1cc(CNc2cc3c(C)[nH]nc3nc2)c(F)cc1,271.13535,[M+H]+,20.0,val,Cc1ccc(F)c(CNc2cnc3n[nH]c(C)c3c2)c1 +457066,Cc1cc(CNc2cc3c(C)[nH]nc3nc2)c(F)cc1,271.13535,[M+H]+,45.0,val,Cc1ccc(F)c(CNc2cnc3n[nH]c(C)c3c2)c1 +457067,Cc1cc(CNc2cc3c(C)[nH]nc3nc2)c(F)cc1,271.13535,[M+H]+,60.0,val,Cc1ccc(F)c(CNc2cnc3n[nH]c(C)c3c2)c1 +457068,Cc1cc(CNc2cc3c(C)[nH]nc3nc2)c(F)cc1,271.13535,[M+H]+,20.0,val,Cc1ccc(F)c(CNc2cnc3n[nH]c(C)c3c2)c1 +457069,Cc1cc(CNc2cc3c(C)[nH]nc3nc2)c(F)cc1,271.13535,[M+H]+,45.0,val,Cc1ccc(F)c(CNc2cnc3n[nH]c(C)c3c2)c1 +457070,CSc1nc(C)cc(-n2cnc(SCc3ccccc3)n2)n1,330.08416,[M+H]+,20.0,val,CSc1nc(C)cc(-n2cnc(SCc3ccccc3)n2)n1 +457071,CSc1nc(C)cc(-n2cnc(SCc3ccccc3)n2)n1,330.08416,[M+H]+,20.0,val,CSc1nc(C)cc(-n2cnc(SCc3ccccc3)n2)n1 +457072,CSc1nc(C)cc(-n2cnc(SCc3ccccc3)n2)n1,330.08416,[M+H]+,60.0,val,CSc1nc(C)cc(-n2cnc(SCc3ccccc3)n2)n1 +457073,CSc1nc(C)cc(-n2cnc(SCc3ccccc3)n2)n1,330.08416,[M+H]+,20.0,val,CSc1nc(C)cc(-n2cnc(SCc3ccccc3)n2)n1 +457074,CSc1nc(C)cc(-n2cnc(SCc3ccccc3)n2)n1,330.08416,[M+H]+,45.0,val,CSc1nc(C)cc(-n2cnc(SCc3ccccc3)n2)n1 +457075,CCCSCc1nnc2sc(-c3cc4ccccc4[nH]3)nn12,328.06961,[M-H]-,20.0,val,CCCSCc1nnc2sc(-c3cc4ccccc4[nH]3)nn12 +457076,CCCSCc1nnc2sc(-c3cc4ccccc4[nH]3)nn12,328.06961,[M-H]-,20.0,val,CCCSCc1nnc2sc(-c3cc4ccccc4[nH]3)nn12 +457077,CCCSCc1nnc2sc(-c3cc4ccccc4[nH]3)nn12,328.06961,[M-H]-,45.0,val,CCCSCc1nnc2sc(-c3cc4ccccc4[nH]3)nn12 +457078,CCCSCc1nnc2sc(-c3cc4ccccc4[nH]3)nn12,328.06961,[M-H]-,60.0,val,CCCSCc1nnc2sc(-c3cc4ccccc4[nH]3)nn12 +457079,CCCSCc1nnc2sc(-c3cc4ccccc4[nH]3)nn12,328.06961,[M-H]-,20.0,val,CCCSCc1nnc2sc(-c3cc4ccccc4[nH]3)nn12 +457080,CCCSCc1nnc2sc(-c3cc4ccccc4[nH]3)nn12,328.06961,[M-H]-,45.0,val,CCCSCc1nnc2sc(-c3cc4ccccc4[nH]3)nn12 +457081,CCCSCc1nnc2sc(-c3cc4ccccc4[nH]3)nn12,328.06961,[M-H]-,60.0,val,CCCSCc1nnc2sc(-c3cc4ccccc4[nH]3)nn12 +457082,CCCSCc1nnc2sc(-c3cc4ccccc4[nH]3)nn12,328.06961,[M-H]-,20.0,val,CCCSCc1nnc2sc(-c3cc4ccccc4[nH]3)nn12 +457083,CCNC(=S)NNc1ncnc2scc(-c3ccccc3)c12,328.06961,[M-H]-,20.0,val,CCNC(=S)NNc1ncnc2scc(-c3ccccc3)c12 +457084,CCNC(=S)NNc1ncnc2scc(-c3ccccc3)c12,328.06961,[M-H]-,20.0,val,CCNC(=S)NNc1ncnc2scc(-c3ccccc3)c12 +457085,CCNC(=S)NNc1ncnc2scc(-c3ccccc3)c12,328.06961,[M-H]-,30.0,val,CCNC(=S)NNc1ncnc2scc(-c3ccccc3)c12 +457086,CCNC(=S)NNc1ncnc2scc(-c3ccccc3)c12,328.06961,[M-H]-,60.0,val,CCNC(=S)NNc1ncnc2scc(-c3ccccc3)c12 +457087,CCNC(=S)NNc1ncnc2scc(-c3ccccc3)c12,328.06961,[M-H]-,20.0,val,CCNC(=S)NNc1ncnc2scc(-c3ccccc3)c12 +457088,CCNC(=S)NNc1ncnc2scc(-c3ccccc3)c12,328.06961,[M-H]-,45.0,val,CCNC(=S)NNc1ncnc2scc(-c3ccccc3)c12 +457089,CCNC(=S)NNc1ncnc2scc(-c3ccccc3)c12,328.06961,[M-H]-,20.0,val,CCNC(=S)NNc1ncnc2scc(-c3ccccc3)c12 +457090,CCNC(=S)NNc1ncnc2scc(-c3ccccc3)c12,328.06961,[M-H]-,60.0,val,CCNC(=S)NNc1ncnc2scc(-c3ccccc3)c12 +457091,CCNC(=S)NNc1ncnc2scc(-c3ccccc3)c12,330.08416,[M+H]+,20.0,val,CCNC(=S)NNc1ncnc2scc(-c3ccccc3)c12 +457092,CCNC(=S)NNc1ncnc2scc(-c3ccccc3)c12,330.08416,[M+H]+,20.0,val,CCNC(=S)NNc1ncnc2scc(-c3ccccc3)c12 +457093,CCNC(=S)NNc1ncnc2scc(-c3ccccc3)c12,330.08416,[M+H]+,60.0,val,CCNC(=S)NNc1ncnc2scc(-c3ccccc3)c12 +457094,CCNC(=S)NNc1ncnc2scc(-c3ccccc3)c12,330.08416,[M+H]+,30.0,val,CCNC(=S)NNc1ncnc2scc(-c3ccccc3)c12 +457095,CCNC(=S)NNc1ncnc2scc(-c3ccccc3)c12,330.08416,[M+H]+,20.0,val,CCNC(=S)NNc1ncnc2scc(-c3ccccc3)c12 +457096,CCNC(=S)NNc1ncnc2scc(-c3ccccc3)c12,330.08416,[M+H]+,60.0,val,CCNC(=S)NNc1ncnc2scc(-c3ccccc3)c12 +457097,CCNC(=S)NNc1ncnc2scc(-c3ccccc3)c12,330.08416,[M+H]+,30.0,val,CCNC(=S)NNc1ncnc2scc(-c3ccccc3)c12 +457098,CCNC(=S)NNc1ncnc2scc(-c3ccccc3)c12,330.08416,[M+H]+,20.0,val,CCNC(=S)NNc1ncnc2scc(-c3ccccc3)c12 +457099,CCCSCc1nnc2sc(-c3cc4ccccc4[nH]3)nn12,330.08416,[M+H]+,20.0,val,CCCSCc1nnc2sc(-c3cc4ccccc4[nH]3)nn12 +457100,CCCSCc1nnc2sc(-c3cc4ccccc4[nH]3)nn12,330.08416,[M+H]+,20.0,val,CCCSCc1nnc2sc(-c3cc4ccccc4[nH]3)nn12 +457101,CCCSCc1nnc2sc(-c3cc4ccccc4[nH]3)nn12,330.08416,[M+H]+,60.0,val,CCCSCc1nnc2sc(-c3cc4ccccc4[nH]3)nn12 +457102,CCCSCc1nnc2sc(-c3cc4ccccc4[nH]3)nn12,330.08416,[M+H]+,30.0,val,CCCSCc1nnc2sc(-c3cc4ccccc4[nH]3)nn12 +457103,CCCSCc1nnc2sc(-c3cc4ccccc4[nH]3)nn12,330.08416,[M+H]+,20.0,val,CCCSCc1nnc2sc(-c3cc4ccccc4[nH]3)nn12 +457104,CCCSCc1nnc2sc(-c3cc4ccccc4[nH]3)nn12,330.08416,[M+H]+,60.0,val,CCCSCc1nnc2sc(-c3cc4ccccc4[nH]3)nn12 +457105,CCCSCc1nnc2sc(-c3cc4ccccc4[nH]3)nn12,330.08416,[M+H]+,30.0,val,CCCSCc1nnc2sc(-c3cc4ccccc4[nH]3)nn12 +457106,CCCSCc1nnc2sc(-c3cc4ccccc4[nH]3)nn12,330.08416,[M+H]+,20.0,val,CCCSCc1nnc2sc(-c3cc4ccccc4[nH]3)nn12 +457107,CSc1nc(C)cc(-n2cnc(SCc3ccccc3)n2)n1,330.08416,[M+H]+,20.0,val,CSc1nc(C)cc(-n2cnc(SCc3ccccc3)n2)n1 +457108,CSc1nc(C)cc(-n2cnc(SCc3ccccc3)n2)n1,330.08416,[M+H]+,20.0,val,CSc1nc(C)cc(-n2cnc(SCc3ccccc3)n2)n1 +457109,CSc1nc(C)cc(-n2cnc(SCc3ccccc3)n2)n1,330.08416,[M+H]+,60.0,val,CSc1nc(C)cc(-n2cnc(SCc3ccccc3)n2)n1 +457110,CSc1nc(C)cc(-n2cnc(SCc3ccccc3)n2)n1,330.08416,[M+H]+,30.0,val,CSc1nc(C)cc(-n2cnc(SCc3ccccc3)n2)n1 +457111,CSc1nc(C)cc(-n2cnc(SCc3ccccc3)n2)n1,330.08416,[M+H]+,20.0,val,CSc1nc(C)cc(-n2cnc(SCc3ccccc3)n2)n1 +457112,CSc1nc(C)cc(-n2cnc(SCc3ccccc3)n2)n1,330.08416,[M+H]+,45.0,val,CSc1nc(C)cc(-n2cnc(SCc3ccccc3)n2)n1 +457113,CSc1nc(C)cc(-n2cnc(SCc3ccccc3)n2)n1,330.08416,[M+H]+,60.0,val,CSc1nc(C)cc(-n2cnc(SCc3ccccc3)n2)n1 +457114,CSc1nc(C)cc(-n2cnc(SCc3ccccc3)n2)n1,330.08416,[M+H]+,20.0,val,CSc1nc(C)cc(-n2cnc(SCc3ccccc3)n2)n1 +457115,COC(=O)c1sccc1NC(=O)c1ccc(OC)c(OC)c1,322.07437,[M+H]+,20.0,val,COC(=O)c1sccc1NC(=O)c1ccc(OC)c(OC)c1 +457116,COC(=O)c1sccc1NC(=O)c1ccc(OC)c(OC)c1,322.07437,[M+H]+,20.0,val,COC(=O)c1sccc1NC(=O)c1ccc(OC)c(OC)c1 +457117,COC(=O)c1sccc1NC(=O)c1ccc(OC)c(OC)c1,322.07437,[M+H]+,60.0,val,COC(=O)c1sccc1NC(=O)c1ccc(OC)c(OC)c1 +457118,COC(=O)c1sccc1NC(=O)c1ccc(OC)c(OC)c1,322.07437,[M+H]+,30.0,val,COC(=O)c1sccc1NC(=O)c1ccc(OC)c(OC)c1 +457119,COC(=O)c1sccc1NC(=O)c1ccc(OC)c(OC)c1,322.07437,[M+H]+,20.0,val,COC(=O)c1sccc1NC(=O)c1ccc(OC)c(OC)c1 +457120,CCOC(=O)COc1c(OC)cc(/C=C2/SC(=S)NC2=O)cc1,352.03189,[M-H]-,20.0,val,CCOC(=O)COc1ccc(/C=C2/SC(=S)NC2=O)cc1OC +457121,CCOC(=O)COc1c(OC)cc(/C=C2/SC(=S)NC2=O)cc1,352.03189,[M-H]-,20.0,val,CCOC(=O)COc1ccc(/C=C2/SC(=S)NC2=O)cc1OC +457122,CCOC(=O)COc1c(OC)cc(/C=C2/SC(=S)NC2=O)cc1,352.03189,[M-H]-,60.0,val,CCOC(=O)COc1ccc(/C=C2/SC(=S)NC2=O)cc1OC +457123,CCOC(=O)COc1c(OC)cc(/C=C2/SC(=S)NC2=O)cc1,352.03189,[M-H]-,15.0,val,CCOC(=O)COc1ccc(/C=C2/SC(=S)NC2=O)cc1OC +457124,CCOC(=O)COc1c(OC)cc(/C=C2/SC(=S)NC2=O)cc1,352.03189,[M-H]-,20.0,val,CCOC(=O)COc1ccc(/C=C2/SC(=S)NC2=O)cc1OC +457125,O=S(=O)(NC1CCN(c2ccccn2)C1)c1cc(Cl)ccc1,336.0579,[M-H]-,20.0,val,O=S(=O)(NC1CCN(c2ccccn2)C1)c1cccc(Cl)c1 +457126,O=S(=O)(NC1CCN(c2ccccn2)C1)c1cc(Cl)ccc1,336.0579,[M-H]-,20.0,val,O=S(=O)(NC1CCN(c2ccccn2)C1)c1cccc(Cl)c1 +457127,O=S(=O)(NC1CCN(c2ccccn2)C1)c1cc(Cl)ccc1,336.0579,[M-H]-,60.0,val,O=S(=O)(NC1CCN(c2ccccn2)C1)c1cccc(Cl)c1 +457128,O=S(=O)(NC1CCN(c2ccccn2)C1)c1cc(Cl)ccc1,336.0579,[M-H]-,20.0,val,O=S(=O)(NC1CCN(c2ccccn2)C1)c1cccc(Cl)c1 +457129,O=S(=O)(NC1CCN(c2ccccn2)C1)c1cc(Cl)ccc1,336.0579,[M-H]-,45.0,val,O=S(=O)(NC1CCN(c2ccccn2)C1)c1cccc(Cl)c1 +457130,O=S(=O)(NC1CCN(c2ccccn2)C1)c1cc(Cl)ccc1,338.07245,[M+H]+,20.0,val,O=S(=O)(NC1CCN(c2ccccn2)C1)c1cccc(Cl)c1 +457131,O=S(=O)(NC1CCN(c2ccccn2)C1)c1cc(Cl)ccc1,338.07245,[M+H]+,20.0,val,O=S(=O)(NC1CCN(c2ccccn2)C1)c1cccc(Cl)c1 +457132,O=S(=O)(NC1CCN(c2ccccn2)C1)c1cc(Cl)ccc1,338.07245,[M+H]+,60.0,val,O=S(=O)(NC1CCN(c2ccccn2)C1)c1cccc(Cl)c1 +457133,O=S(=O)(NC1CCN(c2ccccn2)C1)c1cc(Cl)ccc1,338.07245,[M+H]+,20.0,val,O=S(=O)(NC1CCN(c2ccccn2)C1)c1cccc(Cl)c1 +457134,O=S(=O)(NC1CCN(c2ccccn2)C1)c1cc(Cl)ccc1,338.07245,[M+H]+,45.0,val,O=S(=O)(NC1CCN(c2ccccn2)C1)c1cccc(Cl)c1 +457135,O=S(=O)(NC1CCN(c2ccccn2)C1)c1cc(Cl)ccc1,338.07245,[M+H]+,60.0,val,O=S(=O)(NC1CCN(c2ccccn2)C1)c1cccc(Cl)c1 +457136,O=S(=O)(NC1CCN(c2ccccn2)C1)c1cc(Cl)ccc1,338.07245,[M+H]+,20.0,val,O=S(=O)(NC1CCN(c2ccccn2)C1)c1cccc(Cl)c1 +457137,O=S(=O)(NC1CCN(c2ccccn2)C1)c1cc(Cl)ccc1,338.07245,[M+H]+,45.0,val,O=S(=O)(NC1CCN(c2ccccn2)C1)c1cccc(Cl)c1 +457138,COc1cc(NC(=S)NCc2cccnc2)c(OC)cc1Cl,336.0579,[M-H]-,20.0,val,COc1cc(NC(=S)NCc2cccnc2)c(OC)cc1Cl +457139,COc1cc(NC(=S)NCc2cccnc2)c(OC)cc1Cl,336.0579,[M-H]-,20.0,val,COc1cc(NC(=S)NCc2cccnc2)c(OC)cc1Cl +457140,COc1cc(NC(=S)NCc2cccnc2)c(OC)cc1Cl,336.0579,[M-H]-,60.0,val,COc1cc(NC(=S)NCc2cccnc2)c(OC)cc1Cl +457141,COc1cc(NC(=S)NCc2cccnc2)c(OC)cc1Cl,336.0579,[M-H]-,30.0,val,COc1cc(NC(=S)NCc2cccnc2)c(OC)cc1Cl +457142,COc1cc(NC(=S)NCc2cccnc2)c(OC)cc1Cl,336.0579,[M-H]-,20.0,val,COc1cc(NC(=S)NCc2cccnc2)c(OC)cc1Cl +457143,COc1cc(NC(=S)NCc2cccnc2)c(OC)cc1Cl,336.0579,[M-H]-,20.0,val,COc1cc(NC(=S)NCc2cccnc2)c(OC)cc1Cl +457144,COc1cc(NC(=S)NCc2cccnc2)c(OC)cc1Cl,336.0579,[M-H]-,30.0,val,COc1cc(NC(=S)NCc2cccnc2)c(OC)cc1Cl +457145,COc1cc(NC(=S)NCc2cccnc2)c(OC)cc1Cl,336.0579,[M-H]-,60.0,val,COc1cc(NC(=S)NCc2cccnc2)c(OC)cc1Cl +457146,COc1cc(NC(=S)NCc2cccnc2)c(OC)cc1Cl,372.03458,[M+Cl]-,20.0,val,COc1cc(NC(=S)NCc2cccnc2)c(OC)cc1Cl +457147,COc1cc(NC(=S)NCc2cccnc2)c(OC)cc1Cl,372.03458,[M+Cl]-,20.0,val,COc1cc(NC(=S)NCc2cccnc2)c(OC)cc1Cl +457148,COc1cc(NC(=S)NCc2cccnc2)c(OC)cc1Cl,372.03458,[M+Cl]-,60.0,val,COc1cc(NC(=S)NCc2cccnc2)c(OC)cc1Cl +457149,COc1cc(NC(=S)NCc2cccnc2)c(OC)cc1Cl,372.03458,[M+Cl]-,15.0,val,COc1cc(NC(=S)NCc2cccnc2)c(OC)cc1Cl +457150,COc1cc(NC(=S)NCc2cccnc2)c(OC)cc1Cl,372.03458,[M+Cl]-,20.0,val,COc1cc(NC(=S)NCc2cccnc2)c(OC)cc1Cl +457151,COc1cc(NC(=S)NCc2cccnc2)c(OC)cc1Cl,338.07245,[M+H]+,20.0,val,COc1cc(NC(=S)NCc2cccnc2)c(OC)cc1Cl +457152,COc1cc(NC(=S)NCc2cccnc2)c(OC)cc1Cl,338.07245,[M+H]+,20.0,val,COc1cc(NC(=S)NCc2cccnc2)c(OC)cc1Cl +457153,COc1cc(NC(=S)NCc2cccnc2)c(OC)cc1Cl,338.07245,[M+H]+,60.0,val,COc1cc(NC(=S)NCc2cccnc2)c(OC)cc1Cl +457154,COc1cc(NC(=S)NCc2cccnc2)c(OC)cc1Cl,338.07245,[M+H]+,30.0,val,COc1cc(NC(=S)NCc2cccnc2)c(OC)cc1Cl +457155,COc1cc(NC(=S)NCc2cccnc2)c(OC)cc1Cl,338.07245,[M+H]+,20.0,val,COc1cc(NC(=S)NCc2cccnc2)c(OC)cc1Cl +457156,O=C(Cc1cccs1)N1CCCC(Oc2ncc(Cl)cn2)C1,338.07245,[M+H]+,20.0,val,O=C(Cc1cccs1)N1CCCC(Oc2ncc(Cl)cn2)C1 +457157,O=C(Cc1cccs1)N1CCCC(Oc2ncc(Cl)cn2)C1,338.07245,[M+H]+,20.0,val,O=C(Cc1cccs1)N1CCCC(Oc2ncc(Cl)cn2)C1 +457158,O=C(Cc1cccs1)N1CCCC(Oc2ncc(Cl)cn2)C1,338.07245,[M+H]+,60.0,val,O=C(Cc1cccs1)N1CCCC(Oc2ncc(Cl)cn2)C1 +457159,O=C(Cc1cccs1)N1CCCC(Oc2ncc(Cl)cn2)C1,338.07245,[M+H]+,15.0,val,O=C(Cc1cccs1)N1CCCC(Oc2ncc(Cl)cn2)C1 +457160,O=C(Cc1cccs1)N1CCCC(Oc2ncc(Cl)cn2)C1,338.07245,[M+H]+,20.0,val,O=C(Cc1cccs1)N1CCCC(Oc2ncc(Cl)cn2)C1 +457161,O=S(=O)(c1ccccc1)C1CCN(c2ncc(Cl)cn2)CC1,338.07245,[M+H]+,20.0,val,O=S(=O)(c1ccccc1)C1CCN(c2ncc(Cl)cn2)CC1 +457162,O=S(=O)(c1ccccc1)C1CCN(c2ncc(Cl)cn2)CC1,338.07245,[M+H]+,20.0,val,O=S(=O)(c1ccccc1)C1CCN(c2ncc(Cl)cn2)CC1 +457163,O=S(=O)(c1ccccc1)C1CCN(c2ncc(Cl)cn2)CC1,338.07245,[M+H]+,60.0,val,O=S(=O)(c1ccccc1)C1CCN(c2ncc(Cl)cn2)CC1 +457164,O=S(=O)(c1ccccc1)C1CCN(c2ncc(Cl)cn2)CC1,338.07245,[M+H]+,30.0,val,O=S(=O)(c1ccccc1)C1CCN(c2ncc(Cl)cn2)CC1 +457165,O=S(=O)(c1ccccc1)C1CCN(c2ncc(Cl)cn2)CC1,338.07245,[M+H]+,20.0,val,O=S(=O)(c1ccccc1)C1CCN(c2ncc(Cl)cn2)CC1 +457166,O=S(=O)(c1ccccc1)C1CCN(c2ncc(Cl)cn2)CC1,338.07245,[M+H]+,30.0,val,O=S(=O)(c1ccccc1)C1CCN(c2ncc(Cl)cn2)CC1 +457167,O=S(=O)(c1ccccc1)C1CCN(c2ncc(Cl)cn2)CC1,338.07245,[M+H]+,60.0,val,O=S(=O)(c1ccccc1)C1CCN(c2ncc(Cl)cn2)CC1 +457168,O=S(=O)(c1ccccc1)C1CCN(c2ncc(Cl)cn2)CC1,338.07245,[M+H]+,20.0,val,O=S(=O)(c1ccccc1)C1CCN(c2ncc(Cl)cn2)CC1 +457169,Cc1c(NC(=O)c2c3CS(=O)(=O)CCc3nn2C)cc(Cl)cc1,352.05281,[M-H]-,20.0,val,Cc1ccc(Cl)cc1NC(=O)c1c2c(nn1C)CCS(=O)(=O)C2 +457170,Cc1c(NC(=O)c2c3CS(=O)(=O)CCc3nn2C)cc(Cl)cc1,352.05281,[M-H]-,20.0,val,Cc1ccc(Cl)cc1NC(=O)c1c2c(nn1C)CCS(=O)(=O)C2 +457171,Cc1c(NC(=O)c2c3CS(=O)(=O)CCc3nn2C)cc(Cl)cc1,352.05281,[M-H]-,60.0,val,Cc1ccc(Cl)cc1NC(=O)c1c2c(nn1C)CCS(=O)(=O)C2 +457172,Cc1c(NC(=O)c2c3CS(=O)(=O)CCc3nn2C)cc(Cl)cc1,352.05281,[M-H]-,20.0,val,Cc1ccc(Cl)cc1NC(=O)c1c2c(nn1C)CCS(=O)(=O)C2 +457173,Cc1c(NC(=O)c2c3CS(=O)(=O)CCc3nn2C)cc(Cl)cc1,352.05281,[M-H]-,45.0,val,Cc1ccc(Cl)cc1NC(=O)c1c2c(nn1C)CCS(=O)(=O)C2 +457174,Cc1c(NC(=O)c2c3CS(=O)(=O)CCc3nn2C)cc(Cl)cc1,352.05281,[M-H]-,60.0,val,Cc1ccc(Cl)cc1NC(=O)c1c2c(nn1C)CCS(=O)(=O)C2 +457175,Cc1c(NC(=O)c2c3CS(=O)(=O)CCc3nn2C)cc(Cl)cc1,352.05281,[M-H]-,20.0,val,Cc1ccc(Cl)cc1NC(=O)c1c2c(nn1C)CCS(=O)(=O)C2 +457176,Cc1c(NC(=O)c2c3CS(=O)(=O)CCc3nn2C)cc(Cl)cc1,352.05281,[M-H]-,45.0,val,Cc1ccc(Cl)cc1NC(=O)c1c2c(nn1C)CCS(=O)(=O)C2 +457177,O=C(NCC1(c2ccsc2)CCOCC1)c1ccc(Cl)s1,340.02382,[M-H]-,20.0,val,O=C(NCC1(c2ccsc2)CCOCC1)c1ccc(Cl)s1 +457178,O=C(NCC1(c2ccsc2)CCOCC1)c1ccc(Cl)s1,340.02382,[M-H]-,20.0,val,O=C(NCC1(c2ccsc2)CCOCC1)c1ccc(Cl)s1 +457179,O=C(NCC1(c2ccsc2)CCOCC1)c1ccc(Cl)s1,340.02382,[M-H]-,60.0,val,O=C(NCC1(c2ccsc2)CCOCC1)c1ccc(Cl)s1 +457180,O=C(NCC1(c2ccsc2)CCOCC1)c1ccc(Cl)s1,340.02382,[M-H]-,30.0,val,O=C(NCC1(c2ccsc2)CCOCC1)c1ccc(Cl)s1 +457181,O=C(NCC1(c2ccsc2)CCOCC1)c1ccc(Cl)s1,340.02382,[M-H]-,20.0,val,O=C(NCC1(c2ccsc2)CCOCC1)c1ccc(Cl)s1 +457182,O=C(NCC1(c2ccsc2)CCOCC1)c1ccc(Cl)s1,340.02382,[M-H]-,30.0,val,O=C(NCC1(c2ccsc2)CCOCC1)c1ccc(Cl)s1 +457183,O=C(NCC1(c2ccsc2)CCOCC1)c1ccc(Cl)s1,340.02382,[M-H]-,20.0,val,O=C(NCC1(c2ccsc2)CCOCC1)c1ccc(Cl)s1 +457184,O=C(NCC1(c2ccsc2)CCOCC1)c1ccc(Cl)s1,340.02382,[M-H]-,60.0,val,O=C(NCC1(c2ccsc2)CCOCC1)c1ccc(Cl)s1 +457185,O=C(NCC1(c2ccsc2)CCOCC1)c1ccc(Cl)s1,386.0293,[M+FA]-,20.0,val,O=C(NCC1(c2ccsc2)CCOCC1)c1ccc(Cl)s1 +457186,O=C(NCC1(c2ccsc2)CCOCC1)c1ccc(Cl)s1,386.0293,[M+FA]-,20.0,val,O=C(NCC1(c2ccsc2)CCOCC1)c1ccc(Cl)s1 +457187,O=C(NCC1(c2ccsc2)CCOCC1)c1ccc(Cl)s1,386.0293,[M+FA]-,60.0,val,O=C(NCC1(c2ccsc2)CCOCC1)c1ccc(Cl)s1 +457188,O=C(NCC1(c2ccsc2)CCOCC1)c1ccc(Cl)s1,386.0293,[M+FA]-,15.0,val,O=C(NCC1(c2ccsc2)CCOCC1)c1ccc(Cl)s1 +457189,O=C(NCC1(c2ccsc2)CCOCC1)c1ccc(Cl)s1,386.0293,[M+FA]-,20.0,val,O=C(NCC1(c2ccsc2)CCOCC1)c1ccc(Cl)s1 +457190,O=C(CC1CC(c2c(F)cc(F)cc2)=NO1)N1CCOCC1,311.12018,[M+H]+,20.0,val,O=C(CC1CC(c2ccc(F)cc2F)=NO1)N1CCOCC1 +457191,O=C(CC1CC(c2c(F)cc(F)cc2)=NO1)N1CCOCC1,311.12018,[M+H]+,20.0,val,O=C(CC1CC(c2ccc(F)cc2F)=NO1)N1CCOCC1 +457192,O=C(CC1CC(c2c(F)cc(F)cc2)=NO1)N1CCOCC1,311.12018,[M+H]+,60.0,val,O=C(CC1CC(c2ccc(F)cc2F)=NO1)N1CCOCC1 +457193,O=C(CC1CC(c2c(F)cc(F)cc2)=NO1)N1CCOCC1,311.12018,[M+H]+,30.0,val,O=C(CC1CC(c2ccc(F)cc2F)=NO1)N1CCOCC1 +457194,O=C(CC1CC(c2c(F)cc(F)cc2)=NO1)N1CCOCC1,311.12018,[M+H]+,20.0,val,O=C(CC1CC(c2ccc(F)cc2F)=NO1)N1CCOCC1 +457195,CCCNc1c(F)cc2c(=O)c(C(=O)O)cn(CC)c2c1F,309.10562,[M-H]-,20.0,val,CCCNc1c(F)cc2c(=O)c(C(=O)O)cn(CC)c2c1F +457196,CCCNc1c(F)cc2c(=O)c(C(=O)O)cn(CC)c2c1F,309.10562,[M-H]-,20.0,val,CCCNc1c(F)cc2c(=O)c(C(=O)O)cn(CC)c2c1F +457197,CCCNc1c(F)cc2c(=O)c(C(=O)O)cn(CC)c2c1F,309.10562,[M-H]-,60.0,val,CCCNc1c(F)cc2c(=O)c(C(=O)O)cn(CC)c2c1F +457198,CCCNc1c(F)cc2c(=O)c(C(=O)O)cn(CC)c2c1F,309.10562,[M-H]-,30.0,val,CCCNc1c(F)cc2c(=O)c(C(=O)O)cn(CC)c2c1F +457199,CCCNc1c(F)cc2c(=O)c(C(=O)O)cn(CC)c2c1F,309.10562,[M-H]-,20.0,val,CCCNc1c(F)cc2c(=O)c(C(=O)O)cn(CC)c2c1F +457200,CCCNc1c(F)cc2c(=O)c(C(=O)O)cn(CC)c2c1F,311.12018,[M+H]+,20.0,val,CCCNc1c(F)cc2c(=O)c(C(=O)O)cn(CC)c2c1F +457201,CCCNc1c(F)cc2c(=O)c(C(=O)O)cn(CC)c2c1F,311.12018,[M+H]+,20.0,val,CCCNc1c(F)cc2c(=O)c(C(=O)O)cn(CC)c2c1F +457202,CCCNc1c(F)cc2c(=O)c(C(=O)O)cn(CC)c2c1F,311.12018,[M+H]+,60.0,val,CCCNc1c(F)cc2c(=O)c(C(=O)O)cn(CC)c2c1F +457203,CCCNc1c(F)cc2c(=O)c(C(=O)O)cn(CC)c2c1F,311.12018,[M+H]+,15.0,val,CCCNc1c(F)cc2c(=O)c(C(=O)O)cn(CC)c2c1F +457204,CCCNc1c(F)cc2c(=O)c(C(=O)O)cn(CC)c2c1F,311.12018,[M+H]+,20.0,val,CCCNc1c(F)cc2c(=O)c(C(=O)O)cn(CC)c2c1F +457205,CCCNc1c(F)cc2c(=O)c(C(=O)O)cn(CC)c2c1F,311.12018,[M+H]+,45.0,val,CCCNc1c(F)cc2c(=O)c(C(=O)O)cn(CC)c2c1F +457206,CCCNc1c(F)cc2c(=O)c(C(=O)O)cn(CC)c2c1F,311.12018,[M+H]+,60.0,val,CCCNc1c(F)cc2c(=O)c(C(=O)O)cn(CC)c2c1F +457207,CCCNc1c(F)cc2c(=O)c(C(=O)O)cn(CC)c2c1F,311.12018,[M+H]+,20.0,val,CCCNc1c(F)cc2c(=O)c(C(=O)O)cn(CC)c2c1F +457208,CCCNc1c(F)cc2c(=O)c(C(=O)O)cn(CC)c2c1F,333.10212,[M+Na]+,20.0,val,CCCNc1c(F)cc2c(=O)c(C(=O)O)cn(CC)c2c1F +457209,CCCNc1c(F)cc2c(=O)c(C(=O)O)cn(CC)c2c1F,333.10212,[M+Na]+,20.0,val,CCCNc1c(F)cc2c(=O)c(C(=O)O)cn(CC)c2c1F +457210,CCCNc1c(F)cc2c(=O)c(C(=O)O)cn(CC)c2c1F,333.10212,[M+Na]+,60.0,val,CCCNc1c(F)cc2c(=O)c(C(=O)O)cn(CC)c2c1F +457211,CCCNc1c(F)cc2c(=O)c(C(=O)O)cn(CC)c2c1F,333.10212,[M+Na]+,30.0,val,CCCNc1c(F)cc2c(=O)c(C(=O)O)cn(CC)c2c1F +457212,CCCNc1c(F)cc2c(=O)c(C(=O)O)cn(CC)c2c1F,333.10212,[M+Na]+,20.0,val,CCCNc1c(F)cc2c(=O)c(C(=O)O)cn(CC)c2c1F +457213,CCCNc1c(F)cc2c(=O)c(C(=O)O)cn(CC)c2c1F,309.10562,[M-H]-,20.0,val,CCCNc1c(F)cc2c(=O)c(C(=O)O)cn(CC)c2c1F +457214,CCCNc1c(F)cc2c(=O)c(C(=O)O)cn(CC)c2c1F,309.10562,[M-H]-,20.0,val,CCCNc1c(F)cc2c(=O)c(C(=O)O)cn(CC)c2c1F +457215,CCCNc1c(F)cc2c(=O)c(C(=O)O)cn(CC)c2c1F,309.10562,[M-H]-,60.0,val,CCCNc1c(F)cc2c(=O)c(C(=O)O)cn(CC)c2c1F +457216,CCCNc1c(F)cc2c(=O)c(C(=O)O)cn(CC)c2c1F,309.10562,[M-H]-,30.0,val,CCCNc1c(F)cc2c(=O)c(C(=O)O)cn(CC)c2c1F +457217,CCCNc1c(F)cc2c(=O)c(C(=O)O)cn(CC)c2c1F,309.10562,[M-H]-,20.0,val,CCCNc1c(F)cc2c(=O)c(C(=O)O)cn(CC)c2c1F +457218,CCCNc1c(F)cc2c(=O)c(C(=O)O)cn(CC)c2c1F,309.10562,[M-H]-,30.0,val,CCCNc1c(F)cc2c(=O)c(C(=O)O)cn(CC)c2c1F +457219,CCCNc1c(F)cc2c(=O)c(C(=O)O)cn(CC)c2c1F,309.10562,[M-H]-,60.0,val,CCCNc1c(F)cc2c(=O)c(C(=O)O)cn(CC)c2c1F +457220,CCCNc1c(F)cc2c(=O)c(C(=O)O)cn(CC)c2c1F,309.10562,[M-H]-,20.0,val,CCCNc1c(F)cc2c(=O)c(C(=O)O)cn(CC)c2c1F +457221,CCCNc1c(F)cc2c(=O)c(C(=O)O)cn(CC)c2c1F,345.0823,[M+Cl]-,20.0,val,CCCNc1c(F)cc2c(=O)c(C(=O)O)cn(CC)c2c1F +457222,CCCNc1c(F)cc2c(=O)c(C(=O)O)cn(CC)c2c1F,311.12018,[M+H]+,20.0,val,CCCNc1c(F)cc2c(=O)c(C(=O)O)cn(CC)c2c1F +457223,CCCNc1c(F)cc2c(=O)c(C(=O)O)cn(CC)c2c1F,311.12018,[M+H]+,20.0,val,CCCNc1c(F)cc2c(=O)c(C(=O)O)cn(CC)c2c1F +457224,CCCNc1c(F)cc2c(=O)c(C(=O)O)cn(CC)c2c1F,311.12018,[M+H]+,60.0,val,CCCNc1c(F)cc2c(=O)c(C(=O)O)cn(CC)c2c1F +457225,CCCNc1c(F)cc2c(=O)c(C(=O)O)cn(CC)c2c1F,311.12018,[M+H]+,20.0,val,CCCNc1c(F)cc2c(=O)c(C(=O)O)cn(CC)c2c1F +457226,CCCNc1c(F)cc2c(=O)c(C(=O)O)cn(CC)c2c1F,311.12018,[M+H]+,20.0,val,CCCNc1c(F)cc2c(=O)c(C(=O)O)cn(CC)c2c1F +457227,CCCNc1c(F)cc2c(=O)c(C(=O)O)cn(CC)c2c1F,311.12018,[M+H]+,60.0,val,CCCNc1c(F)cc2c(=O)c(C(=O)O)cn(CC)c2c1F +457228,Cc1nnc(N2CCC3CN(c4ccc(C(F)(F)F)cn4)CC32)s1,356.11513,[M+H]+,20.0,val,Cc1nnc(N2CCC3CN(c4ccc(C(F)(F)F)cn4)CC32)s1 +457229,Cc1nnc(N2CCC3CN(c4ccc(C(F)(F)F)cn4)CC32)s1,356.11513,[M+H]+,20.0,val,Cc1nnc(N2CCC3CN(c4ccc(C(F)(F)F)cn4)CC32)s1 +457230,Cc1nnc(N2CCC3CN(c4ccc(C(F)(F)F)cn4)CC32)s1,356.11513,[M+H]+,45.0,val,Cc1nnc(N2CCC3CN(c4ccc(C(F)(F)F)cn4)CC32)s1 +457231,Cc1nnc(N2CCC3CN(c4ccc(C(F)(F)F)cn4)CC32)s1,356.11513,[M+H]+,60.0,val,Cc1nnc(N2CCC3CN(c4ccc(C(F)(F)F)cn4)CC32)s1 +457232,Cc1nnc(N2CCC3CN(c4ccc(C(F)(F)F)cn4)CC32)s1,356.11513,[M+H]+,20.0,val,Cc1nnc(N2CCC3CN(c4ccc(C(F)(F)F)cn4)CC32)s1 +457233,COc1c(F)cc(C(C)NC(=O)c2c(C(=O)O)cnn2C)cc1,320.10521,[M-H]-,20.0,val,COc1ccc(C(C)NC(=O)c2c(C(=O)O)cnn2C)cc1F +457234,COc1c(F)cc(C(C)NC(=O)c2c(C(=O)O)cnn2C)cc1,320.10521,[M-H]-,20.0,val,COc1ccc(C(C)NC(=O)c2c(C(=O)O)cnn2C)cc1F +457235,COc1c(F)cc(C(C)NC(=O)c2c(C(=O)O)cnn2C)cc1,320.10521,[M-H]-,60.0,val,COc1ccc(C(C)NC(=O)c2c(C(=O)O)cnn2C)cc1F +457236,COc1c(F)cc(C(C)NC(=O)c2c(C(=O)O)cnn2C)cc1,320.10521,[M-H]-,30.0,val,COc1ccc(C(C)NC(=O)c2c(C(=O)O)cnn2C)cc1F +457237,COc1c(F)cc(C(C)NC(=O)c2c(C(=O)O)cnn2C)cc1,320.10521,[M-H]-,20.0,val,COc1ccc(C(C)NC(=O)c2c(C(=O)O)cnn2C)cc1F +457238,COc1c(F)cc(C(C)NC(=O)c2c(C(=O)O)cnn2C)cc1,320.10521,[M-H]-,60.0,val,COc1ccc(C(C)NC(=O)c2c(C(=O)O)cnn2C)cc1F +457239,COc1c(F)cc(C(C)NC(=O)c2c(C(=O)O)cnn2C)cc1,320.10521,[M-H]-,30.0,val,COc1ccc(C(C)NC(=O)c2c(C(=O)O)cnn2C)cc1F +457240,COc1c(F)cc(C(C)NC(=O)c2c(C(=O)O)cnn2C)cc1,320.10521,[M-H]-,20.0,val,COc1ccc(C(C)NC(=O)c2c(C(=O)O)cnn2C)cc1F +457241,O=C(Nc1onc2c1CSC2)C1(c2cccs2)CCCC1,319.05804,[M-H]-,20.0,val,O=C(Nc1onc2c1CSC2)C1(c2cccs2)CCCC1 +457242,O=C(Nc1onc2c1CSC2)C1(c2cccs2)CCCC1,319.05804,[M-H]-,20.0,val,O=C(Nc1onc2c1CSC2)C1(c2cccs2)CCCC1 +457243,O=C(Nc1onc2c1CSC2)C1(c2cccs2)CCCC1,319.05804,[M-H]-,60.0,val,O=C(Nc1onc2c1CSC2)C1(c2cccs2)CCCC1 +457244,O=C(Nc1onc2c1CSC2)C1(c2cccs2)CCCC1,319.05804,[M-H]-,30.0,val,O=C(Nc1onc2c1CSC2)C1(c2cccs2)CCCC1 +457245,O=C(Nc1onc2c1CSC2)C1(c2cccs2)CCCC1,319.05804,[M-H]-,20.0,val,O=C(Nc1onc2c1CSC2)C1(c2cccs2)CCCC1 +457246,O=C(NC(=S)N(CCO)Cc1ccccc1)c1cccs1,319.05804,[M-H]-,20.0,val,O=C(NC(=S)N(CCO)Cc1ccccc1)c1cccs1 +457247,O=C(NC(=S)N(CCO)Cc1ccccc1)c1cccs1,319.05804,[M-H]-,20.0,val,O=C(NC(=S)N(CCO)Cc1ccccc1)c1cccs1 +457248,O=C(NC(=S)N(CCO)Cc1ccccc1)c1cccs1,319.05804,[M-H]-,60.0,val,O=C(NC(=S)N(CCO)Cc1ccccc1)c1cccs1 +457249,O=C(NC(=S)N(CCO)Cc1ccccc1)c1cccs1,319.05804,[M-H]-,30.0,val,O=C(NC(=S)N(CCO)Cc1ccccc1)c1cccs1 +457250,O=C(NC(=S)N(CCO)Cc1ccccc1)c1cccs1,319.05804,[M-H]-,20.0,val,O=C(NC(=S)N(CCO)Cc1ccccc1)c1cccs1 +457251,O=C(NC(=S)N(CCO)Cc1ccccc1)c1cccs1,319.05804,[M-H]-,20.0,val,O=C(NC(=S)N(CCO)Cc1ccccc1)c1cccs1 +457252,O=C(NC(=S)N(CCO)Cc1ccccc1)c1cccs1,319.05804,[M-H]-,30.0,val,O=C(NC(=S)N(CCO)Cc1ccccc1)c1cccs1 +457253,O=C(NC(=S)N(CCO)Cc1ccccc1)c1cccs1,319.05804,[M-H]-,60.0,val,O=C(NC(=S)N(CCO)Cc1ccccc1)c1cccs1 +457254,COc1ccccc1C1SC(C)C(=O)N1c1ncc(C)s1,321.0726,[M+H]+,20.0,val,COc1ccccc1C1SC(C)C(=O)N1c1ncc(C)s1 +457255,COc1ccccc1C1SC(C)C(=O)N1c1ncc(C)s1,321.0726,[M+H]+,20.0,val,COc1ccccc1C1SC(C)C(=O)N1c1ncc(C)s1 +457256,COc1ccccc1C1SC(C)C(=O)N1c1ncc(C)s1,321.0726,[M+H]+,60.0,val,COc1ccccc1C1SC(C)C(=O)N1c1ncc(C)s1 +457257,COc1ccccc1C1SC(C)C(=O)N1c1ncc(C)s1,321.0726,[M+H]+,30.0,val,COc1ccccc1C1SC(C)C(=O)N1c1ncc(C)s1 +457258,COc1ccccc1C1SC(C)C(=O)N1c1ncc(C)s1,321.0726,[M+H]+,20.0,val,COc1ccccc1C1SC(C)C(=O)N1c1ncc(C)s1 +457259,COc1ccccc1C1SC(C)C(=O)N1c1ncc(C)s1,321.0726,[M+H]+,60.0,val,COc1ccccc1C1SC(C)C(=O)N1c1ncc(C)s1 +457260,COc1ccccc1C1SC(C)C(=O)N1c1ncc(C)s1,321.0726,[M+H]+,20.0,val,COc1ccccc1C1SC(C)C(=O)N1c1ncc(C)s1 +457261,COc1ccccc1C1SC(C)C(=O)N1c1ncc(C)s1,321.0726,[M+H]+,30.0,val,COc1ccccc1C1SC(C)C(=O)N1c1ncc(C)s1 +457262,Cc1ccccc1C1CC(c2cccs2)=NN1S(C)(=O)=O,321.0726,[M+H]+,20.0,val,Cc1ccccc1C1CC(c2cccs2)=NN1S(C)(=O)=O +457263,Cc1ccccc1C1CC(c2cccs2)=NN1S(C)(=O)=O,321.0726,[M+H]+,20.0,val,Cc1ccccc1C1CC(c2cccs2)=NN1S(C)(=O)=O +457264,Cc1ccccc1C1CC(c2cccs2)=NN1S(C)(=O)=O,321.0726,[M+H]+,60.0,val,Cc1ccccc1C1CC(c2cccs2)=NN1S(C)(=O)=O +457265,Cc1ccccc1C1CC(c2cccs2)=NN1S(C)(=O)=O,321.0726,[M+H]+,30.0,val,Cc1ccccc1C1CC(c2cccs2)=NN1S(C)(=O)=O +457266,Cc1ccccc1C1CC(c2cccs2)=NN1S(C)(=O)=O,321.0726,[M+H]+,20.0,val,Cc1ccccc1C1CC(c2cccs2)=NN1S(C)(=O)=O +457267,CC1CN(C(=O)c2cccs2)CCN1C(=O)c1cccs1,321.0726,[M+H]+,20.0,val,CC1CN(C(=O)c2cccs2)CCN1C(=O)c1cccs1 +457268,CC1CN(C(=O)c2cccs2)CCN1C(=O)c1cccs1,321.0726,[M+H]+,20.0,val,CC1CN(C(=O)c2cccs2)CCN1C(=O)c1cccs1 +457269,CC1CN(C(=O)c2cccs2)CCN1C(=O)c1cccs1,321.0726,[M+H]+,60.0,val,CC1CN(C(=O)c2cccs2)CCN1C(=O)c1cccs1 +457270,CC1CN(C(=O)c2cccs2)CCN1C(=O)c1cccs1,321.0726,[M+H]+,30.0,val,CC1CN(C(=O)c2cccs2)CCN1C(=O)c1cccs1 +457271,CC1CN(C(=O)c2cccs2)CCN1C(=O)c1cccs1,321.0726,[M+H]+,20.0,val,CC1CN(C(=O)c2cccs2)CCN1C(=O)c1cccs1 +457272,CC1CN(C(=O)c2cccs2)CCN1C(=O)c1cccs1,321.0726,[M+H]+,60.0,val,CC1CN(C(=O)c2cccs2)CCN1C(=O)c1cccs1 +457273,CC1CN(C(=O)c2cccs2)CCN1C(=O)c1cccs1,321.0726,[M+H]+,20.0,val,CC1CN(C(=O)c2cccs2)CCN1C(=O)c1cccs1 +457274,CC1CN(C(=O)c2cccs2)CCN1C(=O)c1cccs1,321.0726,[M+H]+,30.0,val,CC1CN(C(=O)c2cccs2)CCN1C(=O)c1cccs1 +457275,O=C(NCc1cccs1)c1cccnc1OC1CCSC1,321.0726,[M+H]+,15.0,val,O=C(NCc1cccs1)c1cccnc1OC1CCSC1 +457276,O=C(NCc1cccs1)c1cccnc1OC1CCSC1,321.0726,[M+H]+,15.0,val,O=C(NCc1cccs1)c1cccnc1OC1CCSC1 +457277,O=C(NCc1cccs1)c1cccnc1OC1CCSC1,321.0726,[M+H]+,60.0,val,O=C(NCc1cccs1)c1cccnc1OC1CCSC1 +457278,O=C(NCc1cccs1)c1cccnc1OC1CCSC1,321.0726,[M+H]+,20.0,val,O=C(NCc1cccs1)c1cccnc1OC1CCSC1 +457279,O=C(NCc1cccs1)c1cccnc1OC1CCSC1,321.0726,[M+H]+,15.0,val,O=C(NCc1cccs1)c1cccnc1OC1CCSC1 +457280,O=C(NC(=S)N(CCO)Cc1ccccc1)c1cccs1,321.0726,[M+H]+,20.0,val,O=C(NC(=S)N(CCO)Cc1ccccc1)c1cccs1 +457281,O=C(NC(=S)N(CCO)Cc1ccccc1)c1cccs1,321.0726,[M+H]+,20.0,val,O=C(NC(=S)N(CCO)Cc1ccccc1)c1cccs1 +457282,O=C(NC(=S)N(CCO)Cc1ccccc1)c1cccs1,321.0726,[M+H]+,60.0,val,O=C(NC(=S)N(CCO)Cc1ccccc1)c1cccs1 +457283,O=C(NC(=S)N(CCO)Cc1ccccc1)c1cccs1,321.0726,[M+H]+,15.0,val,O=C(NC(=S)N(CCO)Cc1ccccc1)c1cccs1 +457284,O=C(NC(=S)N(CCO)Cc1ccccc1)c1cccs1,321.0726,[M+H]+,20.0,val,O=C(NC(=S)N(CCO)Cc1ccccc1)c1cccs1 +457285,O=C(CSc1nc(-c2ccccc2)cs1)N1CCOCC1,321.0726,[M+H]+,20.0,val,O=C(CSc1nc(-c2ccccc2)cs1)N1CCOCC1 +457286,O=C(CSc1nc(-c2ccccc2)cs1)N1CCOCC1,321.0726,[M+H]+,20.0,val,O=C(CSc1nc(-c2ccccc2)cs1)N1CCOCC1 +457287,O=C(CSc1nc(-c2ccccc2)cs1)N1CCOCC1,321.0726,[M+H]+,60.0,val,O=C(CSc1nc(-c2ccccc2)cs1)N1CCOCC1 +457288,O=C(CSc1nc(-c2ccccc2)cs1)N1CCOCC1,321.0726,[M+H]+,30.0,val,O=C(CSc1nc(-c2ccccc2)cs1)N1CCOCC1 +457289,O=C(CSc1nc(-c2ccccc2)cs1)N1CCOCC1,321.0726,[M+H]+,20.0,val,O=C(CSc1nc(-c2ccccc2)cs1)N1CCOCC1 +457290,O=C(CSc1nc(-c2ccccc2)cs1)N1CCOCC1,321.0726,[M+H]+,60.0,val,O=C(CSc1nc(-c2ccccc2)cs1)N1CCOCC1 +457291,O=C(CSc1nc(-c2ccccc2)cs1)N1CCOCC1,321.0726,[M+H]+,30.0,val,O=C(CSc1nc(-c2ccccc2)cs1)N1CCOCC1 +457292,O=C(CSc1nc(-c2ccccc2)cs1)N1CCOCC1,321.0726,[M+H]+,20.0,val,O=C(CSc1nc(-c2ccccc2)cs1)N1CCOCC1 +457293,O=C(O)c1cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)cs1,351.04787,[M-H]-,20.0,val,O=C(O)c1cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)cs1 +457294,O=C(O)c1cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)cs1,351.04787,[M-H]-,20.0,val,O=C(O)c1cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)cs1 +457295,O=C(O)c1cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)cs1,351.04787,[M-H]-,60.0,val,O=C(O)c1cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)cs1 +457296,O=C(O)c1cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)cs1,351.04787,[M-H]-,15.0,val,O=C(O)c1cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)cs1 +457297,O=C(O)c1cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)cs1,351.04787,[M-H]-,20.0,val,O=C(O)c1cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)cs1 +457298,O=C(O)c1cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)cs1,353.06242,[M+H]+,20.0,val,O=C(O)c1cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)cs1 +457299,O=C(O)c1cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)cs1,353.06242,[M+H]+,20.0,val,O=C(O)c1cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)cs1 +457300,O=C(O)c1cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)cs1,353.06242,[M+H]+,60.0,val,O=C(O)c1cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)cs1 +457301,O=C(O)c1cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)cs1,353.06242,[M+H]+,30.0,val,O=C(O)c1cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)cs1 +457302,O=C(O)c1cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)cs1,353.06242,[M+H]+,20.0,val,O=C(O)c1cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)cs1 +457303,O=C(O)c1cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)cs1,353.06242,[M+H]+,60.0,val,O=C(O)c1cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)cs1 +457304,O=C(O)c1cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)cs1,353.06242,[M+H]+,30.0,val,O=C(O)c1cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)cs1 +457305,O=C(O)c1cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)cs1,353.06242,[M+H]+,20.0,val,O=C(O)c1cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)cs1 +457306,CCOC(=O)NS(=O)(=O)c1cnccc1Sc1cccc(C)c1,351.04787,[M-H]-,45.0,val,CCOC(=O)NS(=O)(=O)c1cnccc1Sc1cccc(C)c1 +457307,CCOC(=O)NS(=O)(=O)c1cnccc1Sc1cccc(C)c1,351.04787,[M-H]-,45.0,val,CCOC(=O)NS(=O)(=O)c1cnccc1Sc1cccc(C)c1 +457308,CCOC(=O)NS(=O)(=O)c1cnccc1Sc1cccc(C)c1,351.04787,[M-H]-,45.0,val,CCOC(=O)NS(=O)(=O)c1cnccc1Sc1cccc(C)c1 +457309,CCOC(=O)NS(=O)(=O)c1cnccc1Sc1cccc(C)c1,351.04787,[M-H]-,20.0,val,CCOC(=O)NS(=O)(=O)c1cnccc1Sc1cccc(C)c1 +457310,CCOC(=O)NS(=O)(=O)c1cnccc1Sc1cccc(C)c1,351.04787,[M-H]-,60.0,val,CCOC(=O)NS(=O)(=O)c1cnccc1Sc1cccc(C)c1 +457311,CCOC(=O)NS(=O)(=O)c1cnccc1Sc1cccc(C)c1,351.04787,[M-H]-,20.0,val,CCOC(=O)NS(=O)(=O)c1cnccc1Sc1cccc(C)c1 +457312,CCOC(=O)NS(=O)(=O)c1cnccc1Sc1cccc(C)c1,351.04787,[M-H]-,45.0,val,CCOC(=O)NS(=O)(=O)c1cnccc1Sc1cccc(C)c1 +457313,CCOC(=O)NS(=O)(=O)c1cnccc1Sc1cccc(C)c1,351.04787,[M-H]-,60.0,val,CCOC(=O)NS(=O)(=O)c1cnccc1Sc1cccc(C)c1 +457314,CCOC(=O)NS(=O)(=O)c1cnccc1Sc1cccc(C)c1,353.06242,[M+H]+,20.0,val,CCOC(=O)NS(=O)(=O)c1cnccc1Sc1cccc(C)c1 +457315,CCOC(=O)NS(=O)(=O)c1cnccc1Sc1cccc(C)c1,353.06242,[M+H]+,20.0,val,CCOC(=O)NS(=O)(=O)c1cnccc1Sc1cccc(C)c1 +457316,CCOC(=O)NS(=O)(=O)c1cnccc1Sc1cccc(C)c1,353.06242,[M+H]+,60.0,val,CCOC(=O)NS(=O)(=O)c1cnccc1Sc1cccc(C)c1 +457317,CCOC(=O)NS(=O)(=O)c1cnccc1Sc1cccc(C)c1,353.06242,[M+H]+,30.0,val,CCOC(=O)NS(=O)(=O)c1cnccc1Sc1cccc(C)c1 +457318,CCOC(=O)NS(=O)(=O)c1cnccc1Sc1cccc(C)c1,353.06242,[M+H]+,20.0,val,CCOC(=O)NS(=O)(=O)c1cnccc1Sc1cccc(C)c1 +457319,CCOC(=O)NS(=O)(=O)c1cnccc1Sc1cccc(C)c1,353.06242,[M+H]+,30.0,val,CCOC(=O)NS(=O)(=O)c1cnccc1Sc1cccc(C)c1 +457320,CCOC(=O)NS(=O)(=O)c1cnccc1Sc1cccc(C)c1,353.06242,[M+H]+,20.0,val,CCOC(=O)NS(=O)(=O)c1cnccc1Sc1cccc(C)c1 +457321,CCOC(=O)NS(=O)(=O)c1cnccc1Sc1cccc(C)c1,353.06242,[M+H]+,60.0,val,CCOC(=O)NS(=O)(=O)c1cnccc1Sc1cccc(C)c1 +457322,COc1cccc(C(CC(=O)O)NC(=O)c2c(C)ocn2)c1,303.09865,[M-H]-,20.0,val,COc1cccc(C(CC(=O)O)NC(=O)c2ncoc2C)c1 +457323,COc1cccc(C(CC(=O)O)NC(=O)c2c(C)ocn2)c1,303.09865,[M-H]-,20.0,val,COc1cccc(C(CC(=O)O)NC(=O)c2ncoc2C)c1 +457324,COc1cccc(C(CC(=O)O)NC(=O)c2c(C)ocn2)c1,303.09865,[M-H]-,60.0,val,COc1cccc(C(CC(=O)O)NC(=O)c2ncoc2C)c1 +457325,COc1cccc(C(CC(=O)O)NC(=O)c2c(C)ocn2)c1,303.09865,[M-H]-,30.0,val,COc1cccc(C(CC(=O)O)NC(=O)c2ncoc2C)c1 +457326,COc1cccc(C(CC(=O)O)NC(=O)c2c(C)ocn2)c1,303.09865,[M-H]-,20.0,val,COc1cccc(C(CC(=O)O)NC(=O)c2ncoc2C)c1 +457327,COc1cccc(C(CC(=O)O)NC(=O)c2c(C)ocn2)c1,303.09865,[M-H]-,60.0,val,COc1cccc(C(CC(=O)O)NC(=O)c2ncoc2C)c1 +457328,COc1cccc(C(CC(=O)O)NC(=O)c2c(C)ocn2)c1,303.09865,[M-H]-,30.0,val,COc1cccc(C(CC(=O)O)NC(=O)c2ncoc2C)c1 +457329,COc1cccc(C(CC(=O)O)NC(=O)c2c(C)ocn2)c1,303.09865,[M-H]-,20.0,val,COc1cccc(C(CC(=O)O)NC(=O)c2ncoc2C)c1 +457330,COc1ccc(C(NC(=O)Cc2noc(C)c2)C(=O)O)cc1,303.09865,[M-H]-,20.0,val,COc1ccc(C(NC(=O)Cc2cc(C)on2)C(=O)O)cc1 +457331,COc1ccc(C(NC(=O)Cc2noc(C)c2)C(=O)O)cc1,303.09865,[M-H]-,20.0,val,COc1ccc(C(NC(=O)Cc2cc(C)on2)C(=O)O)cc1 +457332,COc1ccc(C(NC(=O)Cc2noc(C)c2)C(=O)O)cc1,303.09865,[M-H]-,60.0,val,COc1ccc(C(NC(=O)Cc2cc(C)on2)C(=O)O)cc1 +457333,COc1ccc(C(NC(=O)Cc2noc(C)c2)C(=O)O)cc1,303.09865,[M-H]-,15.0,val,COc1ccc(C(NC(=O)Cc2cc(C)on2)C(=O)O)cc1 +457334,COc1ccc(C(NC(=O)Cc2noc(C)c2)C(=O)O)cc1,303.09865,[M-H]-,20.0,val,COc1ccc(C(NC(=O)Cc2cc(C)on2)C(=O)O)cc1 +457335,CC(C)c1noc(C(=O)N2CCc3c(cco3)C2C(=O)O)c1,303.09865,[M-H]-,20.0,val,CC(C)c1cc(C(=O)N2CCc3occc3C2C(=O)O)on1 +457336,CC(C)c1noc(C(=O)N2CCc3c(cco3)C2C(=O)O)c1,303.09865,[M-H]-,20.0,val,CC(C)c1cc(C(=O)N2CCc3occc3C2C(=O)O)on1 +457337,CC(C)c1noc(C(=O)N2CCc3c(cco3)C2C(=O)O)c1,303.09865,[M-H]-,60.0,val,CC(C)c1cc(C(=O)N2CCc3occc3C2C(=O)O)on1 +457338,CC(C)c1noc(C(=O)N2CCc3c(cco3)C2C(=O)O)c1,303.09865,[M-H]-,15.0,val,CC(C)c1cc(C(=O)N2CCc3occc3C2C(=O)O)on1 +457339,CC(C)c1noc(C(=O)N2CCc3c(cco3)C2C(=O)O)c1,303.09865,[M-H]-,20.0,val,CC(C)c1cc(C(=O)N2CCc3occc3C2C(=O)O)on1 +457340,CCOc1ccc(NC(=O)CCc2c(C(=O)O)nco2)cc1,303.09865,[M-H]-,20.0,val,CCOc1ccc(NC(=O)CCc2ocnc2C(=O)O)cc1 +457341,CCOc1ccc(NC(=O)CCc2c(C(=O)O)nco2)cc1,303.09865,[M-H]-,20.0,val,CCOc1ccc(NC(=O)CCc2ocnc2C(=O)O)cc1 +457342,CCOc1ccc(NC(=O)CCc2c(C(=O)O)nco2)cc1,303.09865,[M-H]-,60.0,val,CCOc1ccc(NC(=O)CCc2ocnc2C(=O)O)cc1 +457343,CCOc1ccc(NC(=O)CCc2c(C(=O)O)nco2)cc1,303.09865,[M-H]-,30.0,val,CCOc1ccc(NC(=O)CCc2ocnc2C(=O)O)cc1 +457344,CCOc1ccc(NC(=O)CCc2c(C(=O)O)nco2)cc1,303.09865,[M-H]-,20.0,val,CCOc1ccc(NC(=O)CCc2ocnc2C(=O)O)cc1 +457345,CCOc1ccc(NC(=O)CCc2c(C(=O)O)nco2)cc1,303.09865,[M-H]-,60.0,val,CCOc1ccc(NC(=O)CCc2ocnc2C(=O)O)cc1 +457346,CCOc1ccc(NC(=O)CCc2c(C(=O)O)nco2)cc1,303.09865,[M-H]-,30.0,val,CCOc1ccc(NC(=O)CCc2ocnc2C(=O)O)cc1 +457347,CCOc1ccc(NC(=O)CCc2c(C(=O)O)nco2)cc1,303.09865,[M-H]-,20.0,val,CCOc1ccc(NC(=O)CCc2ocnc2C(=O)O)cc1 +457348,COc1ccc(C(NC(=O)Cc2noc(C)c2)C(=O)O)cc1,305.1132,[M+H]+,20.0,val,COc1ccc(C(NC(=O)Cc2cc(C)on2)C(=O)O)cc1 +457349,COc1ccc(C(NC(=O)Cc2noc(C)c2)C(=O)O)cc1,305.1132,[M+H]+,20.0,val,COc1ccc(C(NC(=O)Cc2cc(C)on2)C(=O)O)cc1 +457350,COc1ccc(C(NC(=O)Cc2noc(C)c2)C(=O)O)cc1,305.1132,[M+H]+,60.0,val,COc1ccc(C(NC(=O)Cc2cc(C)on2)C(=O)O)cc1 +457351,COc1ccc(C(NC(=O)Cc2noc(C)c2)C(=O)O)cc1,305.1132,[M+H]+,15.0,val,COc1ccc(C(NC(=O)Cc2cc(C)on2)C(=O)O)cc1 +457352,COc1ccc(C(NC(=O)Cc2noc(C)c2)C(=O)O)cc1,305.1132,[M+H]+,20.0,val,COc1ccc(C(NC(=O)Cc2cc(C)on2)C(=O)O)cc1 +457353,COc1cccc(C(CC(=O)O)NC(=O)c2c(C)ocn2)c1,305.1132,[M+H]+,20.0,val,COc1cccc(C(CC(=O)O)NC(=O)c2ncoc2C)c1 +457354,COc1cccc(C(CC(=O)O)NC(=O)c2c(C)ocn2)c1,305.1132,[M+H]+,20.0,val,COc1cccc(C(CC(=O)O)NC(=O)c2ncoc2C)c1 +457355,COc1cccc(C(CC(=O)O)NC(=O)c2c(C)ocn2)c1,305.1132,[M+H]+,60.0,val,COc1cccc(C(CC(=O)O)NC(=O)c2ncoc2C)c1 +457356,COc1cccc(C(CC(=O)O)NC(=O)c2c(C)ocn2)c1,305.1132,[M+H]+,15.0,val,COc1cccc(C(CC(=O)O)NC(=O)c2ncoc2C)c1 +457357,COc1cccc(C(CC(=O)O)NC(=O)c2c(C)ocn2)c1,305.1132,[M+H]+,20.0,val,COc1cccc(C(CC(=O)O)NC(=O)c2ncoc2C)c1 +457358,CCOc1ccc(NC(=O)CCc2c(C(=O)O)nco2)cc1,287.10264,[M+H-H2O]+,30.0,val,CCOc1ccc(NC(=O)CCc2ocnc2C(=O)O)cc1 +457359,CCOc1ccc(NC(=O)CCc2c(C(=O)O)nco2)cc1,287.10264,[M+H-H2O]+,30.0,val,CCOc1ccc(NC(=O)CCc2ocnc2C(=O)O)cc1 +457360,CCOc1ccc(NC(=O)CCc2c(C(=O)O)nco2)cc1,287.10264,[M+H-H2O]+,20.0,val,CCOc1ccc(NC(=O)CCc2ocnc2C(=O)O)cc1 +457361,CCOc1ccc(NC(=O)CCc2c(C(=O)O)nco2)cc1,287.10264,[M+H-H2O]+,60.0,val,CCOc1ccc(NC(=O)CCc2ocnc2C(=O)O)cc1 +457362,CCOc1ccc(NC(=O)CCc2c(C(=O)O)nco2)cc1,287.10264,[M+H-H2O]+,30.0,val,CCOc1ccc(NC(=O)CCc2ocnc2C(=O)O)cc1 +457363,CCOc1ccc(NC(=O)CCc2c(C(=O)O)nco2)cc1,305.1132,[M+H]+,20.0,val,CCOc1ccc(NC(=O)CCc2ocnc2C(=O)O)cc1 +457364,CCOc1ccc(NC(=O)CCc2c(C(=O)O)nco2)cc1,305.1132,[M+H]+,20.0,val,CCOc1ccc(NC(=O)CCc2ocnc2C(=O)O)cc1 +457365,CCOc1ccc(NC(=O)CCc2c(C(=O)O)nco2)cc1,305.1132,[M+H]+,30.0,val,CCOc1ccc(NC(=O)CCc2ocnc2C(=O)O)cc1 +457366,CCOc1ccc(NC(=O)CCc2c(C(=O)O)nco2)cc1,305.1132,[M+H]+,60.0,val,CCOc1ccc(NC(=O)CCc2ocnc2C(=O)O)cc1 +457367,CCOc1ccc(NC(=O)CCc2c(C(=O)O)nco2)cc1,305.1132,[M+H]+,15.0,val,CCOc1ccc(NC(=O)CCc2ocnc2C(=O)O)cc1 +457368,CCOc1ccc(NC(=O)CCc2c(C(=O)O)nco2)cc1,305.1132,[M+H]+,20.0,val,CCOc1ccc(NC(=O)CCc2ocnc2C(=O)O)cc1 +457369,CCOc1ccc(NC(=O)CCc2c(C(=O)O)nco2)cc1,305.1132,[M+H]+,60.0,val,CCOc1ccc(NC(=O)CCc2ocnc2C(=O)O)cc1 +457370,CCOc1ccc(NC(=O)CCc2c(C(=O)O)nco2)cc1,305.1132,[M+H]+,20.0,val,CCOc1ccc(NC(=O)CCc2ocnc2C(=O)O)cc1 +457371,COC(=O)C1C2c3ccccc3O[C@]1(C)NC(=O)N2C(C)=O,303.09865,[M-H]-,20.0,val,COC(=O)C1C2c3ccccc3O[C@]1(C)NC(=O)N2C(C)=O +457372,COC(=O)C1C2c3ccccc3O[C@]1(C)NC(=O)N2C(C)=O,303.09865,[M-H]-,20.0,val,COC(=O)C1C2c3ccccc3O[C@]1(C)NC(=O)N2C(C)=O +457373,COC(=O)C1C2c3ccccc3O[C@]1(C)NC(=O)N2C(C)=O,303.09865,[M-H]-,60.0,val,COC(=O)C1C2c3ccccc3O[C@]1(C)NC(=O)N2C(C)=O +457374,COC(=O)C1C2c3ccccc3O[C@]1(C)NC(=O)N2C(C)=O,303.09865,[M-H]-,15.0,val,COC(=O)C1C2c3ccccc3O[C@]1(C)NC(=O)N2C(C)=O +457375,COC(=O)C1C2c3ccccc3O[C@]1(C)NC(=O)N2C(C)=O,303.09865,[M-H]-,20.0,val,COC(=O)C1C2c3ccccc3O[C@]1(C)NC(=O)N2C(C)=O +457376,COC(=O)C1C2c3ccccc3O[C@]1(C)NC(=O)N2C(C)=O,305.1132,[M+H]+,20.0,val,COC(=O)C1C2c3ccccc3O[C@]1(C)NC(=O)N2C(C)=O +457377,COC(=O)C1C2c3ccccc3O[C@]1(C)NC(=O)N2C(C)=O,305.1132,[M+H]+,20.0,val,COC(=O)C1C2c3ccccc3O[C@]1(C)NC(=O)N2C(C)=O +457378,COC(=O)C1C2c3ccccc3O[C@]1(C)NC(=O)N2C(C)=O,305.1132,[M+H]+,60.0,val,COC(=O)C1C2c3ccccc3O[C@]1(C)NC(=O)N2C(C)=O +457379,COC(=O)C1C2c3ccccc3O[C@]1(C)NC(=O)N2C(C)=O,305.1132,[M+H]+,15.0,val,COC(=O)C1C2c3ccccc3O[C@]1(C)NC(=O)N2C(C)=O +457380,COC(=O)C1C2c3ccccc3O[C@]1(C)NC(=O)N2C(C)=O,305.1132,[M+H]+,20.0,val,COC(=O)C1C2c3ccccc3O[C@]1(C)NC(=O)N2C(C)=O +457381,O=C(O)CCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O,303.09865,[M-H]-,20.0,val,O=C(O)CCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O +457382,O=C(O)CCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O,303.09865,[M-H]-,20.0,val,O=C(O)CCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O +457383,O=C(O)CCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O,303.09865,[M-H]-,60.0,val,O=C(O)CCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O +457384,O=C(O)CCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O,303.09865,[M-H]-,15.0,val,O=C(O)CCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O +457385,O=C(O)CCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O,303.09865,[M-H]-,20.0,val,O=C(O)CCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O +457386,O=C(CCc1cc(=O)[nH]o1)N[C@@H](Cc1ccccc1)C(=O)O,303.09865,[M-H]-,20.0,val,O=C(CCc1cc(=O)[nH]o1)N[C@@H](Cc1ccccc1)C(=O)O +457387,O=C(CCc1cc(=O)[nH]o1)N[C@@H](Cc1ccccc1)C(=O)O,303.09865,[M-H]-,20.0,val,O=C(CCc1cc(=O)[nH]o1)N[C@@H](Cc1ccccc1)C(=O)O +457388,O=C(CCc1cc(=O)[nH]o1)N[C@@H](Cc1ccccc1)C(=O)O,303.09865,[M-H]-,60.0,val,O=C(CCc1cc(=O)[nH]o1)N[C@@H](Cc1ccccc1)C(=O)O +457389,O=C(CCc1cc(=O)[nH]o1)N[C@@H](Cc1ccccc1)C(=O)O,303.09865,[M-H]-,30.0,val,O=C(CCc1cc(=O)[nH]o1)N[C@@H](Cc1ccccc1)C(=O)O +457390,O=C(CCc1cc(=O)[nH]o1)N[C@@H](Cc1ccccc1)C(=O)O,303.09865,[M-H]-,20.0,val,O=C(CCc1cc(=O)[nH]o1)N[C@@H](Cc1ccccc1)C(=O)O +457391,O=C(O)CCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O,305.1132,[M+H]+,20.0,val,O=C(O)CCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O +457392,O=C(O)CCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O,305.1132,[M+H]+,20.0,val,O=C(O)CCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O +457393,O=C(O)CCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O,305.1132,[M+H]+,60.0,val,O=C(O)CCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O +457394,O=C(O)CCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O,305.1132,[M+H]+,15.0,val,O=C(O)CCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O +457395,O=C(O)CCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O,305.1132,[M+H]+,20.0,val,O=C(O)CCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O +457396,COC(=O)C1C2c3ccccc3O[C@]1(C)NC(=O)N2C(C)=O,303.09865,[M-H]-,20.0,val,COC(=O)C1C2c3ccccc3O[C@]1(C)NC(=O)N2C(C)=O +457397,COC(=O)C1C2c3ccccc3O[C@]1(C)NC(=O)N2C(C)=O,303.09865,[M-H]-,20.0,val,COC(=O)C1C2c3ccccc3O[C@]1(C)NC(=O)N2C(C)=O +457398,COC(=O)C1C2c3ccccc3O[C@]1(C)NC(=O)N2C(C)=O,303.09865,[M-H]-,60.0,val,COC(=O)C1C2c3ccccc3O[C@]1(C)NC(=O)N2C(C)=O +457399,COC(=O)C1C2c3ccccc3O[C@]1(C)NC(=O)N2C(C)=O,303.09865,[M-H]-,30.0,val,COC(=O)C1C2c3ccccc3O[C@]1(C)NC(=O)N2C(C)=O +457400,COC(=O)C1C2c3ccccc3O[C@]1(C)NC(=O)N2C(C)=O,303.09865,[M-H]-,20.0,val,COC(=O)C1C2c3ccccc3O[C@]1(C)NC(=O)N2C(C)=O +457401,COC(=O)C1C2c3ccccc3O[C@]1(C)NC(=O)N2C(C)=O,305.1132,[M+H]+,20.0,val,COC(=O)C1C2c3ccccc3O[C@]1(C)NC(=O)N2C(C)=O +457402,COC(=O)C1C2c3ccccc3O[C@]1(C)NC(=O)N2C(C)=O,305.1132,[M+H]+,20.0,val,COC(=O)C1C2c3ccccc3O[C@]1(C)NC(=O)N2C(C)=O +457403,COC(=O)C1C2c3ccccc3O[C@]1(C)NC(=O)N2C(C)=O,305.1132,[M+H]+,60.0,val,COC(=O)C1C2c3ccccc3O[C@]1(C)NC(=O)N2C(C)=O +457404,COC(=O)C1C2c3ccccc3O[C@]1(C)NC(=O)N2C(C)=O,305.1132,[M+H]+,15.0,val,COC(=O)C1C2c3ccccc3O[C@]1(C)NC(=O)N2C(C)=O +457405,COC(=O)C1C2c3ccccc3O[C@]1(C)NC(=O)N2C(C)=O,305.1132,[M+H]+,20.0,val,COC(=O)C1C2c3ccccc3O[C@]1(C)NC(=O)N2C(C)=O +457406,COc1ccc(C(C)=O)c(Oc2cc(=O)n(C)c(=O)n2C)c1,287.10264,[M+H-H2O]+,45.0,val,COc1ccc(C(C)=O)c(Oc2cc(=O)n(C)c(=O)n2C)c1 +457407,COc1ccc(C(C)=O)c(Oc2cc(=O)n(C)c(=O)n2C)c1,287.10264,[M+H-H2O]+,45.0,val,COc1ccc(C(C)=O)c(Oc2cc(=O)n(C)c(=O)n2C)c1 +457408,COc1ccc(C(C)=O)c(Oc2cc(=O)n(C)c(=O)n2C)c1,287.10264,[M+H-H2O]+,45.0,val,COc1ccc(C(C)=O)c(Oc2cc(=O)n(C)c(=O)n2C)c1 +457409,COc1ccc(C(C)=O)c(Oc2cc(=O)n(C)c(=O)n2C)c1,287.10264,[M+H-H2O]+,20.0,val,COc1ccc(C(C)=O)c(Oc2cc(=O)n(C)c(=O)n2C)c1 +457410,COc1ccc(C(C)=O)c(Oc2cc(=O)n(C)c(=O)n2C)c1,287.10264,[M+H-H2O]+,60.0,val,COc1ccc(C(C)=O)c(Oc2cc(=O)n(C)c(=O)n2C)c1 +457411,COc1ccc(C(C)=O)c(Oc2cc(=O)n(C)c(=O)n2C)c1,305.1132,[M+H]+,20.0,val,COc1ccc(C(C)=O)c(Oc2cc(=O)n(C)c(=O)n2C)c1 +457412,COc1ccc(C(C)=O)c(Oc2cc(=O)n(C)c(=O)n2C)c1,305.1132,[M+H]+,20.0,val,COc1ccc(C(C)=O)c(Oc2cc(=O)n(C)c(=O)n2C)c1 +457413,COc1ccc(C(C)=O)c(Oc2cc(=O)n(C)c(=O)n2C)c1,305.1132,[M+H]+,60.0,val,COc1ccc(C(C)=O)c(Oc2cc(=O)n(C)c(=O)n2C)c1 +457414,COc1ccc(C(C)=O)c(Oc2cc(=O)n(C)c(=O)n2C)c1,305.1132,[M+H]+,30.0,val,COc1ccc(C(C)=O)c(Oc2cc(=O)n(C)c(=O)n2C)c1 +457415,COc1ccc(C(C)=O)c(Oc2cc(=O)n(C)c(=O)n2C)c1,305.1132,[M+H]+,20.0,val,COc1ccc(C(C)=O)c(Oc2cc(=O)n(C)c(=O)n2C)c1 +457416,COc1ccc(C(C)=O)c(Oc2cc(=O)n(C)c(=O)n2C)c1,305.1132,[M+H]+,60.0,val,COc1ccc(C(C)=O)c(Oc2cc(=O)n(C)c(=O)n2C)c1 +457417,COc1ccc(C(C)=O)c(Oc2cc(=O)n(C)c(=O)n2C)c1,305.1132,[M+H]+,30.0,val,COc1ccc(C(C)=O)c(Oc2cc(=O)n(C)c(=O)n2C)c1 +457418,COc1ccc(C(C)=O)c(Oc2cc(=O)n(C)c(=O)n2C)c1,305.1132,[M+H]+,20.0,val,COc1ccc(C(C)=O)c(Oc2cc(=O)n(C)c(=O)n2C)c1 +457419,COC(=O)c1cc(C)ccc1Oc1cc(=O)n(C)c(=O)n1C,305.1132,[M+H]+,20.0,val,COC(=O)c1cc(C)ccc1Oc1cc(=O)n(C)c(=O)n1C +457420,COC(=O)c1cc(C)ccc1Oc1cc(=O)n(C)c(=O)n1C,305.1132,[M+H]+,20.0,val,COC(=O)c1cc(C)ccc1Oc1cc(=O)n(C)c(=O)n1C +457421,COC(=O)c1cc(C)ccc1Oc1cc(=O)n(C)c(=O)n1C,305.1132,[M+H]+,60.0,val,COC(=O)c1cc(C)ccc1Oc1cc(=O)n(C)c(=O)n1C +457422,COC(=O)c1cc(C)ccc1Oc1cc(=O)n(C)c(=O)n1C,305.1132,[M+H]+,30.0,val,COC(=O)c1cc(C)ccc1Oc1cc(=O)n(C)c(=O)n1C +457423,COC(=O)c1cc(C)ccc1Oc1cc(=O)n(C)c(=O)n1C,305.1132,[M+H]+,20.0,val,COC(=O)c1cc(C)ccc1Oc1cc(=O)n(C)c(=O)n1C +457424,COC(=O)c1cc(C)ccc1Oc1cc(=O)n(C)c(=O)n1C,305.1132,[M+H]+,30.0,val,COC(=O)c1cc(C)ccc1Oc1cc(=O)n(C)c(=O)n1C +457425,COC(=O)c1cc(C)ccc1Oc1cc(=O)n(C)c(=O)n1C,305.1132,[M+H]+,60.0,val,COC(=O)c1cc(C)ccc1Oc1cc(=O)n(C)c(=O)n1C +457426,COC(=O)c1cc(C)ccc1Oc1cc(=O)n(C)c(=O)n1C,305.1132,[M+H]+,20.0,val,COC(=O)c1cc(C)ccc1Oc1cc(=O)n(C)c(=O)n1C +457427,CSc1ncccc1C(=O)NCC1(c2ccsc2)CC1,305.07768,[M+H]+,20.0,val,CSc1ncccc1C(=O)NCC1(c2ccsc2)CC1 +457428,CSc1ncccc1C(=O)NCC1(c2ccsc2)CC1,305.07768,[M+H]+,20.0,val,CSc1ncccc1C(=O)NCC1(c2ccsc2)CC1 +457429,CSc1ncccc1C(=O)NCC1(c2ccsc2)CC1,305.07768,[M+H]+,60.0,val,CSc1ncccc1C(=O)NCC1(c2ccsc2)CC1 +457430,CSc1ncccc1C(=O)NCC1(c2ccsc2)CC1,305.07768,[M+H]+,30.0,val,CSc1ncccc1C(=O)NCC1(c2ccsc2)CC1 +457431,CSc1ncccc1C(=O)NCC1(c2ccsc2)CC1,305.07768,[M+H]+,20.0,val,CSc1ncccc1C(=O)NCC1(c2ccsc2)CC1 +457432,CSc1ncccc1C(=O)NCC1(c2ccsc2)CC1,305.07768,[M+H]+,60.0,val,CSc1ncccc1C(=O)NCC1(c2ccsc2)CC1 +457433,CSc1ncccc1C(=O)NCC1(c2ccsc2)CC1,305.07768,[M+H]+,30.0,val,CSc1ncccc1C(=O)NCC1(c2ccsc2)CC1 +457434,CSc1ncccc1C(=O)NCC1(c2ccsc2)CC1,305.07768,[M+H]+,20.0,val,CSc1ncccc1C(=O)NCC1(c2ccsc2)CC1 +457435,CSc1nc(=S)n(Cc2ccccc2)c(C)c1C(C)=O,305.07768,[M+H]+,20.0,val,CSc1nc(=S)n(Cc2ccccc2)c(C)c1C(C)=O +457436,CSc1nc(=S)n(Cc2ccccc2)c(C)c1C(C)=O,305.07768,[M+H]+,20.0,val,CSc1nc(=S)n(Cc2ccccc2)c(C)c1C(C)=O +457437,CSc1nc(=S)n(Cc2ccccc2)c(C)c1C(C)=O,305.07768,[M+H]+,60.0,val,CSc1nc(=S)n(Cc2ccccc2)c(C)c1C(C)=O +457438,CSc1nc(=S)n(Cc2ccccc2)c(C)c1C(C)=O,305.07768,[M+H]+,30.0,val,CSc1nc(=S)n(Cc2ccccc2)c(C)c1C(C)=O +457439,CSc1nc(=S)n(Cc2ccccc2)c(C)c1C(C)=O,305.07768,[M+H]+,20.0,val,CSc1nc(=S)n(Cc2ccccc2)c(C)c1C(C)=O +457440,CCSc1nc(=S)n(-c2ccccc2)c(C)c1C(C)=O,305.07768,[M+H]+,20.0,val,CCSc1nc(=S)n(-c2ccccc2)c(C)c1C(C)=O +457441,CCSc1nc(=S)n(-c2ccccc2)c(C)c1C(C)=O,305.07768,[M+H]+,20.0,val,CCSc1nc(=S)n(-c2ccccc2)c(C)c1C(C)=O +457442,CCSc1nc(=S)n(-c2ccccc2)c(C)c1C(C)=O,305.07768,[M+H]+,45.0,val,CCSc1nc(=S)n(-c2ccccc2)c(C)c1C(C)=O +457443,CCSc1nc(=S)n(-c2ccccc2)c(C)c1C(C)=O,305.07768,[M+H]+,60.0,val,CCSc1nc(=S)n(-c2ccccc2)c(C)c1C(C)=O +457444,CCSc1nc(=S)n(-c2ccccc2)c(C)c1C(C)=O,305.07768,[M+H]+,20.0,val,CCSc1nc(=S)n(-c2ccccc2)c(C)c1C(C)=O +457445,CCSc1nc(=S)n(-c2ccccc2)c(C)c1C(C)=O,305.07768,[M+H]+,20.0,val,CCSc1nc(=S)n(-c2ccccc2)c(C)c1C(C)=O +457446,CCSc1nc(=S)n(-c2ccccc2)c(C)c1C(C)=O,305.07768,[M+H]+,45.0,val,CCSc1nc(=S)n(-c2ccccc2)c(C)c1C(C)=O +457447,CCSc1nc(=S)n(-c2ccccc2)c(C)c1C(C)=O,305.07768,[M+H]+,60.0,val,CCSc1nc(=S)n(-c2ccccc2)c(C)c1C(C)=O +457448,Cc1ccc(/C=N/c2sc3c(c2C(N)=O)CCCC3)s1,305.07768,[M+H]+,20.0,val,Cc1ccc(/C=N/c2sc3c(c2C(N)=O)CCCC3)s1 +457449,Cc1ccc(/C=N/c2sc3c(c2C(N)=O)CCCC3)s1,305.07768,[M+H]+,20.0,val,Cc1ccc(/C=N/c2sc3c(c2C(N)=O)CCCC3)s1 +457450,Cc1ccc(/C=N/c2sc3c(c2C(N)=O)CCCC3)s1,305.07768,[M+H]+,60.0,val,Cc1ccc(/C=N/c2sc3c(c2C(N)=O)CCCC3)s1 +457451,Cc1ccc(/C=N/c2sc3c(c2C(N)=O)CCCC3)s1,305.07768,[M+H]+,15.0,val,Cc1ccc(/C=N/c2sc3c(c2C(N)=O)CCCC3)s1 +457452,Cc1ccc(/C=N/c2sc3c(c2C(N)=O)CCCC3)s1,305.07768,[M+H]+,20.0,val,Cc1ccc(/C=N/c2sc3c(c2C(N)=O)CCCC3)s1 +457453,CCc1cc2c(cc(C(=O)NCc3cccs3)n2C)s1,305.07768,[M+H]+,20.0,val,CCc1cc2c(cc(C(=O)NCc3cccs3)n2C)s1 +457454,CCc1cc2c(cc(C(=O)NCc3cccs3)n2C)s1,305.07768,[M+H]+,20.0,val,CCc1cc2c(cc(C(=O)NCc3cccs3)n2C)s1 +457455,CCc1cc2c(cc(C(=O)NCc3cccs3)n2C)s1,305.07768,[M+H]+,60.0,val,CCc1cc2c(cc(C(=O)NCc3cccs3)n2C)s1 +457456,CCc1cc2c(cc(C(=O)NCc3cccs3)n2C)s1,305.07768,[M+H]+,15.0,val,CCc1cc2c(cc(C(=O)NCc3cccs3)n2C)s1 +457457,CCc1cc2c(cc(C(=O)NCc3cccs3)n2C)s1,305.07768,[M+H]+,20.0,val,CCc1cc2c(cc(C(=O)NCc3cccs3)n2C)s1 +457458,CCc1cc2c(cc(C(=O)NCc3cccs3)n2C)s1,305.07768,[M+H]+,60.0,val,CCc1cc2c(cc(C(=O)NCc3cccs3)n2C)s1 +457459,CCc1cc2c(cc(C(=O)NCc3cccs3)n2C)s1,305.07768,[M+H]+,20.0,val,CCc1cc2c(cc(C(=O)NCc3cccs3)n2C)s1 +457460,CCc1cc2c(cc(C(=O)NCc3cccs3)n2C)s1,305.07768,[M+H]+,15.0,val,CCc1cc2c(cc(C(=O)NCc3cccs3)n2C)s1 +457461,O=C(c1ccccn1)N1CCSC(c2cccs2)CC1,305.07768,[M+H]+,20.0,val,O=C(c1ccccn1)N1CCSC(c2cccs2)CC1 +457462,O=C(c1ccccn1)N1CCSC(c2cccs2)CC1,305.07768,[M+H]+,20.0,val,O=C(c1ccccn1)N1CCSC(c2cccs2)CC1 +457463,O=C(c1ccccn1)N1CCSC(c2cccs2)CC1,305.07768,[M+H]+,60.0,val,O=C(c1ccccn1)N1CCSC(c2cccs2)CC1 +457464,O=C(c1ccccn1)N1CCSC(c2cccs2)CC1,305.07768,[M+H]+,15.0,val,O=C(c1ccccn1)N1CCSC(c2cccs2)CC1 +457465,O=C(c1ccccn1)N1CCSC(c2cccs2)CC1,305.07768,[M+H]+,20.0,val,O=C(c1ccccn1)N1CCSC(c2cccs2)CC1 +457466,O=C(c1ccsc1)N1CC(N2CCc3sccc3C2)C1,305.07768,[M+H]+,20.0,val,O=C(c1ccsc1)N1CC(N2CCc3sccc3C2)C1 +457467,O=C(c1ccsc1)N1CC(N2CCc3sccc3C2)C1,305.07768,[M+H]+,20.0,val,O=C(c1ccsc1)N1CC(N2CCc3sccc3C2)C1 +457468,O=C(c1ccsc1)N1CC(N2CCc3sccc3C2)C1,305.07768,[M+H]+,60.0,val,O=C(c1ccsc1)N1CC(N2CCc3sccc3C2)C1 +457469,O=C(c1ccsc1)N1CC(N2CCc3sccc3C2)C1,305.07768,[M+H]+,30.0,val,O=C(c1ccsc1)N1CC(N2CCc3sccc3C2)C1 +457470,O=C(c1ccsc1)N1CC(N2CCc3sccc3C2)C1,305.07768,[M+H]+,20.0,val,O=C(c1ccsc1)N1CC(N2CCc3sccc3C2)C1 +457471,CNc1cc2c(cc1)nc1ccc(=[N+](C)C)cc-1s2,270.10595,[M]+,20.0,val,CNc1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1 +457472,CNc1cc2c(cc1)nc1ccc(=[N+](C)C)cc-1s2,270.10595,[M]+,20.0,val,CNc1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1 +457473,CNc1cc2c(cc1)nc1ccc(=[N+](C)C)cc-1s2,270.10595,[M]+,60.0,val,CNc1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1 +457474,CNc1cc2c(cc1)nc1ccc(=[N+](C)C)cc-1s2,270.10595,[M]+,20.0,val,CNc1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1 +457475,CNc1cc2c(cc1)nc1ccc(=[N+](C)C)cc-1s2,270.10595,[M]+,60.0,val,CNc1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1 +457476,CNc1cc2c(cc1)nc1ccc(=[N+](C)C)cc-1s2,270.10595,[M]+,20.0,val,CNc1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1 +457477,CC(C)n1cc(NC(=O)c2cc3c(cc2)OCC(=O)N3)cn1,299.11496,[M-H]-,20.0,val,CC(C)n1cc(NC(=O)c2ccc3c(c2)NC(=O)CO3)cn1 +457478,CC(C)n1cc(NC(=O)c2cc3c(cc2)OCC(=O)N3)cn1,299.11496,[M-H]-,20.0,val,CC(C)n1cc(NC(=O)c2ccc3c(c2)NC(=O)CO3)cn1 +457479,CC(C)n1cc(NC(=O)c2cc3c(cc2)OCC(=O)N3)cn1,299.11496,[M-H]-,60.0,val,CC(C)n1cc(NC(=O)c2ccc3c(c2)NC(=O)CO3)cn1 +457480,CC(C)n1cc(NC(=O)c2cc3c(cc2)OCC(=O)N3)cn1,299.11496,[M-H]-,20.0,val,CC(C)n1cc(NC(=O)c2ccc3c(c2)NC(=O)CO3)cn1 +457481,CC(C)n1cc(NC(=O)c2cc3c(cc2)OCC(=O)N3)cn1,299.11496,[M-H]-,45.0,val,CC(C)n1cc(NC(=O)c2ccc3c(c2)NC(=O)CO3)cn1 +457482,CC(C)n1cc(NC(=O)c2cc3c(cc2)OCC(=O)N3)cn1,299.11496,[M-H]-,60.0,val,CC(C)n1cc(NC(=O)c2ccc3c(c2)NC(=O)CO3)cn1 +457483,CC(C)n1cc(NC(=O)c2cc3c(cc2)OCC(=O)N3)cn1,299.11496,[M-H]-,20.0,val,CC(C)n1cc(NC(=O)c2ccc3c(c2)NC(=O)CO3)cn1 +457484,CC(C)n1cc(NC(=O)c2cc3c(cc2)OCC(=O)N3)cn1,299.11496,[M-H]-,45.0,val,CC(C)n1cc(NC(=O)c2ccc3c(c2)NC(=O)CO3)cn1 +457485,CC(C)n1cc(NC(=O)c2cc3c(cc2)OCC(=O)N3)cn1,345.12044,[M+FA]-,20.0,val,CC(C)n1cc(NC(=O)c2ccc3c(c2)NC(=O)CO3)cn1 +457486,CC(C)n1cc(NC(=O)c2cc3c(cc2)OCC(=O)N3)cn1,345.12044,[M+FA]-,20.0,val,CC(C)n1cc(NC(=O)c2ccc3c(c2)NC(=O)CO3)cn1 +457487,CC(C)n1cc(NC(=O)c2cc3c(cc2)OCC(=O)N3)cn1,345.12044,[M+FA]-,60.0,val,CC(C)n1cc(NC(=O)c2ccc3c(c2)NC(=O)CO3)cn1 +457488,CC(C)n1cc(NC(=O)c2cc3c(cc2)OCC(=O)N3)cn1,345.12044,[M+FA]-,15.0,val,CC(C)n1cc(NC(=O)c2ccc3c(c2)NC(=O)CO3)cn1 +457489,CC(C)n1cc(NC(=O)c2cc3c(cc2)OCC(=O)N3)cn1,345.12044,[M+FA]-,20.0,val,CC(C)n1cc(NC(=O)c2ccc3c(c2)NC(=O)CO3)cn1 +457490,Cc1cc(-n2cc(C(=O)N3CCC(C(=O)O)C3)nn2)ccc1,299.11496,[M-H]-,20.0,val,Cc1cccc(-n2cc(C(=O)N3CCC(C(=O)O)C3)nn2)c1 +457491,Cc1cc(-n2cc(C(=O)N3CCC(C(=O)O)C3)nn2)ccc1,299.11496,[M-H]-,20.0,val,Cc1cccc(-n2cc(C(=O)N3CCC(C(=O)O)C3)nn2)c1 +457492,Cc1cc(-n2cc(C(=O)N3CCC(C(=O)O)C3)nn2)ccc1,299.11496,[M-H]-,60.0,val,Cc1cccc(-n2cc(C(=O)N3CCC(C(=O)O)C3)nn2)c1 +457493,Cc1cc(-n2cc(C(=O)N3CCC(C(=O)O)C3)nn2)ccc1,299.11496,[M-H]-,30.0,val,Cc1cccc(-n2cc(C(=O)N3CCC(C(=O)O)C3)nn2)c1 +457494,Cc1cc(-n2cc(C(=O)N3CCC(C(=O)O)C3)nn2)ccc1,299.11496,[M-H]-,20.0,val,Cc1cccc(-n2cc(C(=O)N3CCC(C(=O)O)C3)nn2)c1 +457495,Cc1cc(-n2cc(C(=O)N3CCC(C(=O)O)C3)nn2)ccc1,299.11496,[M-H]-,60.0,val,Cc1cccc(-n2cc(C(=O)N3CCC(C(=O)O)C3)nn2)c1 +457496,Cc1cc(-n2cc(C(=O)N3CCC(C(=O)O)C3)nn2)ccc1,299.11496,[M-H]-,30.0,val,Cc1cccc(-n2cc(C(=O)N3CCC(C(=O)O)C3)nn2)c1 +457497,Cc1cc(-n2cc(C(=O)N3CCC(C(=O)O)C3)nn2)ccc1,299.11496,[M-H]-,20.0,val,Cc1cccc(-n2cc(C(=O)N3CCC(C(=O)O)C3)nn2)c1 +457498,CCNC(=O)C1CN(C(=O)c2nnc(-c3ccccc3)o2)C1,345.12044,[M+FA]-,20.0,val,CCNC(=O)C1CN(C(=O)c2nnc(-c3ccccc3)o2)C1 +457499,CCNC(=O)C1CN(C(=O)c2nnc(-c3ccccc3)o2)C1,345.12044,[M+FA]-,20.0,val,CCNC(=O)C1CN(C(=O)c2nnc(-c3ccccc3)o2)C1 +457500,CCNC(=O)C1CN(C(=O)c2nnc(-c3ccccc3)o2)C1,345.12044,[M+FA]-,60.0,val,CCNC(=O)C1CN(C(=O)c2nnc(-c3ccccc3)o2)C1 +457501,CCNC(=O)C1CN(C(=O)c2nnc(-c3ccccc3)o2)C1,345.12044,[M+FA]-,15.0,val,CCNC(=O)C1CN(C(=O)c2nnc(-c3ccccc3)o2)C1 +457502,CCNC(=O)C1CN(C(=O)c2nnc(-c3ccccc3)o2)C1,345.12044,[M+FA]-,20.0,val,CCNC(=O)C1CN(C(=O)c2nnc(-c3ccccc3)o2)C1 +457503,CCNC(=O)C1CN(C(=O)c2nnc(-c3ccccc3)o2)C1,265.1084,[M+H-2H2O]+,20.0,val,CCNC(=O)C1CN(C(=O)c2nnc(-c3ccccc3)o2)C1 +457504,CCNC(=O)C1CN(C(=O)c2nnc(-c3ccccc3)o2)C1,265.1084,[M+H-2H2O]+,20.0,val,CCNC(=O)C1CN(C(=O)c2nnc(-c3ccccc3)o2)C1 +457505,CCNC(=O)C1CN(C(=O)c2nnc(-c3ccccc3)o2)C1,265.1084,[M+H-2H2O]+,60.0,val,CCNC(=O)C1CN(C(=O)c2nnc(-c3ccccc3)o2)C1 +457506,CCNC(=O)C1CN(C(=O)c2nnc(-c3ccccc3)o2)C1,265.1084,[M+H-2H2O]+,30.0,val,CCNC(=O)C1CN(C(=O)c2nnc(-c3ccccc3)o2)C1 +457507,CCNC(=O)C1CN(C(=O)c2nnc(-c3ccccc3)o2)C1,265.1084,[M+H-2H2O]+,20.0,val,CCNC(=O)C1CN(C(=O)c2nnc(-c3ccccc3)o2)C1 +457508,CCNC(=O)C1CN(C(=O)c2nnc(-c3ccccc3)o2)C1,301.12952,[M+H]+,20.0,val,CCNC(=O)C1CN(C(=O)c2nnc(-c3ccccc3)o2)C1 +457509,CCNC(=O)C1CN(C(=O)c2nnc(-c3ccccc3)o2)C1,301.12952,[M+H]+,20.0,val,CCNC(=O)C1CN(C(=O)c2nnc(-c3ccccc3)o2)C1 +457510,CCNC(=O)C1CN(C(=O)c2nnc(-c3ccccc3)o2)C1,301.12952,[M+H]+,30.0,val,CCNC(=O)C1CN(C(=O)c2nnc(-c3ccccc3)o2)C1 +457511,CCNC(=O)C1CN(C(=O)c2nnc(-c3ccccc3)o2)C1,301.12952,[M+H]+,60.0,val,CCNC(=O)C1CN(C(=O)c2nnc(-c3ccccc3)o2)C1 +457512,CCNC(=O)C1CN(C(=O)c2nnc(-c3ccccc3)o2)C1,301.12952,[M+H]+,15.0,val,CCNC(=O)C1CN(C(=O)c2nnc(-c3ccccc3)o2)C1 +457513,CCNC(=O)C1CN(C(=O)c2nnc(-c3ccccc3)o2)C1,301.12952,[M+H]+,20.0,val,CCNC(=O)C1CN(C(=O)c2nnc(-c3ccccc3)o2)C1 +457514,CCNC(=O)C1CN(C(=O)c2nnc(-c3ccccc3)o2)C1,301.12952,[M+H]+,60.0,val,CCNC(=O)C1CN(C(=O)c2nnc(-c3ccccc3)o2)C1 +457515,CCNC(=O)C1CN(C(=O)c2nnc(-c3ccccc3)o2)C1,301.12952,[M+H]+,20.0,val,CCNC(=O)C1CN(C(=O)c2nnc(-c3ccccc3)o2)C1 +457516,CC(C)n1cc(NC(=O)c2cc3c(cc2)OCC(=O)N3)cn1,301.12952,[M+H]+,20.0,val,CC(C)n1cc(NC(=O)c2ccc3c(c2)NC(=O)CO3)cn1 +457517,CC(C)n1cc(NC(=O)c2cc3c(cc2)OCC(=O)N3)cn1,301.12952,[M+H]+,20.0,val,CC(C)n1cc(NC(=O)c2ccc3c(c2)NC(=O)CO3)cn1 +457518,CC(C)n1cc(NC(=O)c2cc3c(cc2)OCC(=O)N3)cn1,301.12952,[M+H]+,60.0,val,CC(C)n1cc(NC(=O)c2ccc3c(c2)NC(=O)CO3)cn1 +457519,CC(C)n1cc(NC(=O)c2cc3c(cc2)OCC(=O)N3)cn1,301.12952,[M+H]+,30.0,val,CC(C)n1cc(NC(=O)c2ccc3c(c2)NC(=O)CO3)cn1 +457520,CC(C)n1cc(NC(=O)c2cc3c(cc2)OCC(=O)N3)cn1,301.12952,[M+H]+,20.0,val,CC(C)n1cc(NC(=O)c2ccc3c(c2)NC(=O)CO3)cn1 +457521,Cc1cc(-n2cc(C(=O)N3CCC(C(=O)O)C3)nn2)ccc1,301.12952,[M+H]+,20.0,val,Cc1cccc(-n2cc(C(=O)N3CCC(C(=O)O)C3)nn2)c1 +457522,Cc1cc(-n2cc(C(=O)N3CCC(C(=O)O)C3)nn2)ccc1,301.12952,[M+H]+,20.0,val,Cc1cccc(-n2cc(C(=O)N3CCC(C(=O)O)C3)nn2)c1 +457523,Cc1cc(-n2cc(C(=O)N3CCC(C(=O)O)C3)nn2)ccc1,301.12952,[M+H]+,60.0,val,Cc1cccc(-n2cc(C(=O)N3CCC(C(=O)O)C3)nn2)c1 +457524,Cc1cc(-n2cc(C(=O)N3CCC(C(=O)O)C3)nn2)ccc1,301.12952,[M+H]+,15.0,val,Cc1cccc(-n2cc(C(=O)N3CCC(C(=O)O)C3)nn2)c1 +457525,Cc1cc(-n2cc(C(=O)N3CCC(C(=O)O)C3)nn2)ccc1,301.12952,[M+H]+,20.0,val,Cc1cccc(-n2cc(C(=O)N3CCC(C(=O)O)C3)nn2)c1 +457526,COc1c(OC)cc(Cc2nc(Cn3ccnc3)no2)cc1,301.12952,[M+H]+,20.0,val,COc1ccc(Cc2nc(Cn3ccnc3)no2)cc1OC +457527,COc1c(OC)cc(Cc2nc(Cn3ccnc3)no2)cc1,301.12952,[M+H]+,20.0,val,COc1ccc(Cc2nc(Cn3ccnc3)no2)cc1OC +457528,COc1c(OC)cc(Cc2nc(Cn3ccnc3)no2)cc1,301.12952,[M+H]+,60.0,val,COc1ccc(Cc2nc(Cn3ccnc3)no2)cc1OC +457529,COc1c(OC)cc(Cc2nc(Cn3ccnc3)no2)cc1,301.12952,[M+H]+,20.0,val,COc1ccc(Cc2nc(Cn3ccnc3)no2)cc1OC +457530,COc1c(OC)cc(Cc2nc(Cn3ccnc3)no2)cc1,301.12952,[M+H]+,45.0,val,COc1ccc(Cc2nc(Cn3ccnc3)no2)cc1OC +457531,COc1cccc(-c2noc(Cn3ccnc3C)n2)c1OC,301.12952,[M+H]+,45.0,val,COc1cccc(-c2noc(Cn3ccnc3C)n2)c1OC +457532,COc1cccc(-c2noc(Cn3ccnc3C)n2)c1OC,301.12952,[M+H]+,45.0,val,COc1cccc(-c2noc(Cn3ccnc3C)n2)c1OC +457533,COc1cccc(-c2noc(Cn3ccnc3C)n2)c1OC,301.12952,[M+H]+,30.0,val,COc1cccc(-c2noc(Cn3ccnc3C)n2)c1OC +457534,COc1cccc(-c2noc(Cn3ccnc3C)n2)c1OC,301.12952,[M+H]+,20.0,val,COc1cccc(-c2noc(Cn3ccnc3C)n2)c1OC +457535,COc1cccc(-c2noc(Cn3ccnc3C)n2)c1OC,301.12952,[M+H]+,60.0,val,COc1cccc(-c2noc(Cn3ccnc3C)n2)c1OC +457536,COc1cccc(-c2noc(Cn3ccnc3C)n2)c1OC,301.12952,[M+H]+,45.0,val,COc1cccc(-c2noc(Cn3ccnc3C)n2)c1OC +457537,COc1cccc(-c2noc(Cn3ccnc3C)n2)c1OC,301.12952,[M+H]+,20.0,val,COc1cccc(-c2noc(Cn3ccnc3C)n2)c1OC +457538,COc1cccc(-c2noc(Cn3ccnc3C)n2)c1OC,301.12952,[M+H]+,60.0,val,COc1cccc(-c2noc(Cn3ccnc3C)n2)c1OC +457539,COc1cccc(C(=O)NCCNC(=O)c2cnccn2)c1,299.11496,[M-H]-,20.0,val,COc1cccc(C(=O)NCCNC(=O)c2cnccn2)c1 +457540,COc1cccc(C(=O)NCCNC(=O)c2cnccn2)c1,299.11496,[M-H]-,20.0,val,COc1cccc(C(=O)NCCNC(=O)c2cnccn2)c1 +457541,COc1cccc(C(=O)NCCNC(=O)c2cnccn2)c1,299.11496,[M-H]-,60.0,val,COc1cccc(C(=O)NCCNC(=O)c2cnccn2)c1 +457542,COc1cccc(C(=O)NCCNC(=O)c2cnccn2)c1,299.11496,[M-H]-,30.0,val,COc1cccc(C(=O)NCCNC(=O)c2cnccn2)c1 +457543,COc1cccc(C(=O)NCCNC(=O)c2cnccn2)c1,299.11496,[M-H]-,20.0,val,COc1cccc(C(=O)NCCNC(=O)c2cnccn2)c1 +457544,COc1cccc(C(=O)NCCNC(=O)c2cnccn2)c1,299.11496,[M-H]-,20.0,val,COc1cccc(C(=O)NCCNC(=O)c2cnccn2)c1 +457545,COc1cccc(C(=O)NCCNC(=O)c2cnccn2)c1,299.11496,[M-H]-,30.0,val,COc1cccc(C(=O)NCCNC(=O)c2cnccn2)c1 +457546,COc1cccc(C(=O)NCCNC(=O)c2cnccn2)c1,299.11496,[M-H]-,60.0,val,COc1cccc(C(=O)NCCNC(=O)c2cnccn2)c1 +457547,COc1cccc(C(=O)NCCNC(=O)c2cnccn2)c1,345.12044,[M+FA]-,20.0,val,COc1cccc(C(=O)NCCNC(=O)c2cnccn2)c1 +457548,COc1cccc(C(=O)NCCNC(=O)c2cnccn2)c1,345.12044,[M+FA]-,20.0,val,COc1cccc(C(=O)NCCNC(=O)c2cnccn2)c1 +457549,COc1cccc(C(=O)NCCNC(=O)c2cnccn2)c1,345.12044,[M+FA]-,60.0,val,COc1cccc(C(=O)NCCNC(=O)c2cnccn2)c1 +457550,COc1cccc(C(=O)NCCNC(=O)c2cnccn2)c1,345.12044,[M+FA]-,15.0,val,COc1cccc(C(=O)NCCNC(=O)c2cnccn2)c1 +457551,COc1cccc(C(=O)NCCNC(=O)c2cnccn2)c1,345.12044,[M+FA]-,20.0,val,COc1cccc(C(=O)NCCNC(=O)c2cnccn2)c1 +457552,Cc1cc(C)n(CCNC(=O)c2cc(-c3ccco3)on2)n1,301.12952,[M+H]+,20.0,val,Cc1cc(C)n(CCNC(=O)c2cc(-c3ccco3)on2)n1 +457553,Cc1cc(C)n(CCNC(=O)c2cc(-c3ccco3)on2)n1,301.12952,[M+H]+,20.0,val,Cc1cc(C)n(CCNC(=O)c2cc(-c3ccco3)on2)n1 +457554,Cc1cc(C)n(CCNC(=O)c2cc(-c3ccco3)on2)n1,301.12952,[M+H]+,60.0,val,Cc1cc(C)n(CCNC(=O)c2cc(-c3ccco3)on2)n1 +457555,Cc1cc(C)n(CCNC(=O)c2cc(-c3ccco3)on2)n1,301.12952,[M+H]+,30.0,val,Cc1cc(C)n(CCNC(=O)c2cc(-c3ccco3)on2)n1 +457556,Cc1cc(C)n(CCNC(=O)c2cc(-c3ccco3)on2)n1,301.12952,[M+H]+,20.0,val,Cc1cc(C)n(CCNC(=O)c2cc(-c3ccco3)on2)n1 +457557,Cc1cc(C)n(CCNC(=O)c2cc(-c3ccco3)on2)n1,301.12952,[M+H]+,20.0,val,Cc1cc(C)n(CCNC(=O)c2cc(-c3ccco3)on2)n1 +457558,Cc1cc(C)n(CCNC(=O)c2cc(-c3ccco3)on2)n1,301.12952,[M+H]+,30.0,val,Cc1cc(C)n(CCNC(=O)c2cc(-c3ccco3)on2)n1 +457559,Cc1cc(C)n(CCNC(=O)c2cc(-c3ccco3)on2)n1,301.12952,[M+H]+,60.0,val,Cc1cc(C)n(CCNC(=O)c2cc(-c3ccco3)on2)n1 +457560,O=C(c1ccc[nH]c1=O)N1CCC(Oc2cnccn2)CC1,301.12952,[M+H]+,20.0,val,O=C(c1ccc[nH]c1=O)N1CCC(Oc2cnccn2)CC1 +457561,O=C(c1ccc[nH]c1=O)N1CCC(Oc2cnccn2)CC1,301.12952,[M+H]+,20.0,val,O=C(c1ccc[nH]c1=O)N1CCC(Oc2cnccn2)CC1 +457562,O=C(c1ccc[nH]c1=O)N1CCC(Oc2cnccn2)CC1,301.12952,[M+H]+,60.0,val,O=C(c1ccc[nH]c1=O)N1CCC(Oc2cnccn2)CC1 +457563,O=C(c1ccc[nH]c1=O)N1CCC(Oc2cnccn2)CC1,301.12952,[M+H]+,15.0,val,O=C(c1ccc[nH]c1=O)N1CCC(Oc2cnccn2)CC1 +457564,O=C(c1ccc[nH]c1=O)N1CCC(Oc2cnccn2)CC1,301.12952,[M+H]+,20.0,val,O=C(c1ccc[nH]c1=O)N1CCC(Oc2cnccn2)CC1 +457565,COc1cccc(C(=O)NCCNC(=O)c2cnccn2)c1,301.12952,[M+H]+,20.0,val,COc1cccc(C(=O)NCCNC(=O)c2cnccn2)c1 +457566,COc1cccc(C(=O)NCCNC(=O)c2cnccn2)c1,301.12952,[M+H]+,20.0,val,COc1cccc(C(=O)NCCNC(=O)c2cnccn2)c1 +457567,COc1cccc(C(=O)NCCNC(=O)c2cnccn2)c1,301.12952,[M+H]+,60.0,val,COc1cccc(C(=O)NCCNC(=O)c2cnccn2)c1 +457568,COc1cccc(C(=O)NCCNC(=O)c2cnccn2)c1,301.12952,[M+H]+,30.0,val,COc1cccc(C(=O)NCCNC(=O)c2cnccn2)c1 +457569,COc1cccc(C(=O)NCCNC(=O)c2cnccn2)c1,301.12952,[M+H]+,20.0,val,COc1cccc(C(=O)NCCNC(=O)c2cnccn2)c1 +457570,O=C1OCCN1C1CCN(c2cc(=O)n3ccccc3n2)C1,301.12952,[M+H]+,20.0,val,O=C1OCCN1C1CCN(c2cc(=O)n3ccccc3n2)C1 +457571,O=C1OCCN1C1CCN(c2cc(=O)n3ccccc3n2)C1,301.12952,[M+H]+,20.0,val,O=C1OCCN1C1CCN(c2cc(=O)n3ccccc3n2)C1 +457572,O=C1OCCN1C1CCN(c2cc(=O)n3ccccc3n2)C1,301.12952,[M+H]+,45.0,val,O=C1OCCN1C1CCN(c2cc(=O)n3ccccc3n2)C1 +457573,O=C1OCCN1C1CCN(c2cc(=O)n3ccccc3n2)C1,301.12952,[M+H]+,60.0,val,O=C1OCCN1C1CCN(c2cc(=O)n3ccccc3n2)C1 +457574,O=C1OCCN1C1CCN(c2cc(=O)n3ccccc3n2)C1,301.12952,[M+H]+,20.0,val,O=C1OCCN1C1CCN(c2cc(=O)n3ccccc3n2)C1 +457575,O=C1OCCN1C1CCN(c2cc(=O)n3ccccc3n2)C1,301.12952,[M+H]+,45.0,val,O=C1OCCN1C1CCN(c2cc(=O)n3ccccc3n2)C1 +457576,O=C1OCCN1C1CCN(c2cc(=O)n3ccccc3n2)C1,301.12952,[M+H]+,60.0,val,O=C1OCCN1C1CCN(c2cc(=O)n3ccccc3n2)C1 +457577,O=C1OCCN1C1CCN(c2cc(=O)n3ccccc3n2)C1,301.12952,[M+H]+,20.0,val,O=C1OCCN1C1CCN(c2cc(=O)n3ccccc3n2)C1 +457578,CCn1cc(/C=N/NC(=O)c2ccc3c(c2)OCO3)c(C)n1,301.12952,[M+H]+,20.0,val,CCn1cc(/C=N/NC(=O)c2ccc3c(c2)OCO3)c(C)n1 +457579,CCn1cc(/C=N/NC(=O)c2ccc3c(c2)OCO3)c(C)n1,301.12952,[M+H]+,20.0,val,CCn1cc(/C=N/NC(=O)c2ccc3c(c2)OCO3)c(C)n1 +457580,CCn1cc(/C=N/NC(=O)c2ccc3c(c2)OCO3)c(C)n1,301.12952,[M+H]+,60.0,val,CCn1cc(/C=N/NC(=O)c2ccc3c(c2)OCO3)c(C)n1 +457581,CCn1cc(/C=N/NC(=O)c2ccc3c(c2)OCO3)c(C)n1,301.12952,[M+H]+,30.0,val,CCn1cc(/C=N/NC(=O)c2ccc3c(c2)OCO3)c(C)n1 +457582,CCn1cc(/C=N/NC(=O)c2ccc3c(c2)OCO3)c(C)n1,301.12952,[M+H]+,20.0,val,CCn1cc(/C=N/NC(=O)c2ccc3c(c2)OCO3)c(C)n1 +457583,CCn1cc(/C=N/NC(=O)c2ccc3c(c2)OCO3)c(C)n1,301.12952,[M+H]+,30.0,val,CCn1cc(/C=N/NC(=O)c2ccc3c(c2)OCO3)c(C)n1 +457584,CCn1cc(/C=N/NC(=O)c2ccc3c(c2)OCO3)c(C)n1,301.12952,[M+H]+,20.0,val,CCn1cc(/C=N/NC(=O)c2ccc3c(c2)OCO3)c(C)n1 +457585,CCn1cc(/C=N/NC(=O)c2ccc3c(c2)OCO3)c(C)n1,301.12952,[M+H]+,60.0,val,CCn1cc(/C=N/NC(=O)c2ccc3c(c2)OCO3)c(C)n1 +457586,Cc1cnc2c(c1NCc1ccco1)c(=O)n(C)c(=O)n2C,301.12952,[M+H]+,20.0,val,Cc1cnc2c(c1NCc1ccco1)c(=O)n(C)c(=O)n2C +457587,Cc1cnc2c(c1NCc1ccco1)c(=O)n(C)c(=O)n2C,301.12952,[M+H]+,20.0,val,Cc1cnc2c(c1NCc1ccco1)c(=O)n(C)c(=O)n2C +457588,Cc1cnc2c(c1NCc1ccco1)c(=O)n(C)c(=O)n2C,301.12952,[M+H]+,60.0,val,Cc1cnc2c(c1NCc1ccco1)c(=O)n(C)c(=O)n2C +457589,Cc1cnc2c(c1NCc1ccco1)c(=O)n(C)c(=O)n2C,301.12952,[M+H]+,30.0,val,Cc1cnc2c(c1NCc1ccco1)c(=O)n(C)c(=O)n2C +457590,Cc1cnc2c(c1NCc1ccco1)c(=O)n(C)c(=O)n2C,301.12952,[M+H]+,20.0,val,Cc1cnc2c(c1NCc1ccco1)c(=O)n(C)c(=O)n2C +457591,Cc1cnc2c(c1NCc1ccco1)c(=O)n(C)c(=O)n2C,301.12952,[M+H]+,30.0,val,Cc1cnc2c(c1NCc1ccco1)c(=O)n(C)c(=O)n2C +457592,Cc1cnc2c(c1NCc1ccco1)c(=O)n(C)c(=O)n2C,301.12952,[M+H]+,60.0,val,Cc1cnc2c(c1NCc1ccco1)c(=O)n(C)c(=O)n2C +457593,Cc1cnc2c(c1NCc1ccco1)c(=O)n(C)c(=O)n2C,301.12952,[M+H]+,20.0,val,Cc1cnc2c(c1NCc1ccco1)c(=O)n(C)c(=O)n2C +457594,CN(C)c1nccc(CNC(=O)c2ccc3c(c2)OCO3)n1,301.12952,[M+H]+,20.0,val,CN(C)c1nccc(CNC(=O)c2ccc3c(c2)OCO3)n1 +457595,CN(C)c1nccc(CNC(=O)c2ccc3c(c2)OCO3)n1,301.12952,[M+H]+,20.0,val,CN(C)c1nccc(CNC(=O)c2ccc3c(c2)OCO3)n1 +457596,CN(C)c1nccc(CNC(=O)c2ccc3c(c2)OCO3)n1,301.12952,[M+H]+,60.0,val,CN(C)c1nccc(CNC(=O)c2ccc3c(c2)OCO3)n1 +457597,CN(C)c1nccc(CNC(=O)c2ccc3c(c2)OCO3)n1,301.12952,[M+H]+,30.0,val,CN(C)c1nccc(CNC(=O)c2ccc3c(c2)OCO3)n1 +457598,CN(C)c1nccc(CNC(=O)c2ccc3c(c2)OCO3)n1,301.12952,[M+H]+,20.0,val,CN(C)c1nccc(CNC(=O)c2ccc3c(c2)OCO3)n1 +457599,CN(C)c1nccc(CNC(=O)c2ccc3c(c2)OCO3)n1,301.12952,[M+H]+,30.0,val,CN(C)c1nccc(CNC(=O)c2ccc3c(c2)OCO3)n1 +457600,CN(C)c1nccc(CNC(=O)c2ccc3c(c2)OCO3)n1,301.12952,[M+H]+,20.0,val,CN(C)c1nccc(CNC(=O)c2ccc3c(c2)OCO3)n1 +457601,CN(C)c1nccc(CNC(=O)c2ccc3c(c2)OCO3)n1,301.12952,[M+H]+,60.0,val,CN(C)c1nccc(CNC(=O)c2ccc3c(c2)OCO3)n1 +457602,COc1cccc(-c2noc(Cn3ccnc3C)n2)c1OC,301.12952,[M+H]+,20.0,val,COc1cccc(-c2noc(Cn3ccnc3C)n2)c1OC +457603,COc1cccc(-c2noc(Cn3ccnc3C)n2)c1OC,301.12952,[M+H]+,20.0,val,COc1cccc(-c2noc(Cn3ccnc3C)n2)c1OC +457604,COc1cccc(-c2noc(Cn3ccnc3C)n2)c1OC,301.12952,[M+H]+,45.0,val,COc1cccc(-c2noc(Cn3ccnc3C)n2)c1OC +457605,COc1cccc(-c2noc(Cn3ccnc3C)n2)c1OC,301.12952,[M+H]+,60.0,val,COc1cccc(-c2noc(Cn3ccnc3C)n2)c1OC +457606,COc1cccc(-c2noc(Cn3ccnc3C)n2)c1OC,301.12952,[M+H]+,20.0,val,COc1cccc(-c2noc(Cn3ccnc3C)n2)c1OC +457607,COc1cccc(-c2noc(Cn3ccnc3C)n2)c1OC,301.12952,[M+H]+,60.0,val,COc1cccc(-c2noc(Cn3ccnc3C)n2)c1OC +457608,COc1cccc(-c2noc(Cn3ccnc3C)n2)c1OC,301.12952,[M+H]+,20.0,val,COc1cccc(-c2noc(Cn3ccnc3C)n2)c1OC +457609,COc1cccc(-c2noc(Cn3ccnc3C)n2)c1OC,301.12952,[M+H]+,45.0,val,COc1cccc(-c2noc(Cn3ccnc3C)n2)c1OC +457610,COc1nc(OC)c2c(COCc3ccccc3)[nH]nc2n1,301.12952,[M+H]+,20.0,val,COc1nc(OC)c2c(COCc3ccccc3)[nH]nc2n1 +457611,COc1nc(OC)c2c(COCc3ccccc3)[nH]nc2n1,301.12952,[M+H]+,20.0,val,COc1nc(OC)c2c(COCc3ccccc3)[nH]nc2n1 +457612,COc1nc(OC)c2c(COCc3ccccc3)[nH]nc2n1,301.12952,[M+H]+,60.0,val,COc1nc(OC)c2c(COCc3ccccc3)[nH]nc2n1 +457613,COc1nc(OC)c2c(COCc3ccccc3)[nH]nc2n1,301.12952,[M+H]+,30.0,val,COc1nc(OC)c2c(COCc3ccccc3)[nH]nc2n1 +457614,COc1nc(OC)c2c(COCc3ccccc3)[nH]nc2n1,301.12952,[M+H]+,20.0,val,COc1nc(OC)c2c(COCc3ccccc3)[nH]nc2n1 +457615,COc1nc(OC)c2c(COCc3ccccc3)[nH]nc2n1,301.12952,[M+H]+,20.0,val,COc1nc(OC)c2c(COCc3ccccc3)[nH]nc2n1 +457616,COc1nc(OC)c2c(COCc3ccccc3)[nH]nc2n1,301.12952,[M+H]+,30.0,val,COc1nc(OC)c2c(COCc3ccccc3)[nH]nc2n1 +457617,COc1nc(OC)c2c(COCc3ccccc3)[nH]nc2n1,301.12952,[M+H]+,60.0,val,COc1nc(OC)c2c(COCc3ccccc3)[nH]nc2n1 +457618,COc1ccc(Cc2nc(Cn3ccnc3)no2)cc1OC,301.12952,[M+H]+,20.0,val,COc1ccc(Cc2nc(Cn3ccnc3)no2)cc1OC +457619,COc1ccc(Cc2nc(Cn3ccnc3)no2)cc1OC,301.12952,[M+H]+,20.0,val,COc1ccc(Cc2nc(Cn3ccnc3)no2)cc1OC +457620,COc1ccc(Cc2nc(Cn3ccnc3)no2)cc1OC,301.12952,[M+H]+,60.0,val,COc1ccc(Cc2nc(Cn3ccnc3)no2)cc1OC +457621,COc1ccc(Cc2nc(Cn3ccnc3)no2)cc1OC,301.12952,[M+H]+,15.0,val,COc1ccc(Cc2nc(Cn3ccnc3)no2)cc1OC +457622,COc1ccc(Cc2nc(Cn3ccnc3)no2)cc1OC,301.12952,[M+H]+,20.0,val,COc1ccc(Cc2nc(Cn3ccnc3)no2)cc1OC +457623,COc1ccc(Cc2nc(Cn3ccnc3)no2)cc1OC,301.12952,[M+H]+,45.0,val,COc1ccc(Cc2nc(Cn3ccnc3)no2)cc1OC +457624,COc1ccc(Cc2nc(Cn3ccnc3)no2)cc1OC,301.12952,[M+H]+,60.0,val,COc1ccc(Cc2nc(Cn3ccnc3)no2)cc1OC +457625,COc1ccc(Cc2nc(Cn3ccnc3)no2)cc1OC,301.12952,[M+H]+,20.0,val,COc1ccc(Cc2nc(Cn3ccnc3)no2)cc1OC +457626,CC(C(=O)Nc1ncccc1O)n1nc2c(cc1=O)CCC2,301.12952,[M+H]+,20.0,val,CC(C(=O)Nc1ncccc1O)n1nc2c(cc1=O)CCC2 +457627,CC(C(=O)Nc1ncccc1O)n1nc2c(cc1=O)CCC2,301.12952,[M+H]+,20.0,val,CC(C(=O)Nc1ncccc1O)n1nc2c(cc1=O)CCC2 +457628,CC(C(=O)Nc1ncccc1O)n1nc2c(cc1=O)CCC2,301.12952,[M+H]+,60.0,val,CC(C(=O)Nc1ncccc1O)n1nc2c(cc1=O)CCC2 +457629,CC(C(=O)Nc1ncccc1O)n1nc2c(cc1=O)CCC2,301.12952,[M+H]+,15.0,val,CC(C(=O)Nc1ncccc1O)n1nc2c(cc1=O)CCC2 +457630,CC(C(=O)Nc1ncccc1O)n1nc2c(cc1=O)CCC2,301.12952,[M+H]+,20.0,val,CC(C(=O)Nc1ncccc1O)n1nc2c(cc1=O)CCC2 +457631,CC(=O)N1Cc2c(cc(S(=O)(=O)Nc3cnc(C)nc3)cc2)C1,331.08704,[M-H]-,20.0,val,CC(=O)N1Cc2ccc(S(=O)(=O)Nc3cnc(C)nc3)cc2C1 +457632,CC(=O)N1Cc2c(cc(S(=O)(=O)Nc3cnc(C)nc3)cc2)C1,331.08704,[M-H]-,20.0,val,CC(=O)N1Cc2ccc(S(=O)(=O)Nc3cnc(C)nc3)cc2C1 +457633,CC(=O)N1Cc2c(cc(S(=O)(=O)Nc3cnc(C)nc3)cc2)C1,331.08704,[M-H]-,60.0,val,CC(=O)N1Cc2ccc(S(=O)(=O)Nc3cnc(C)nc3)cc2C1 +457634,CC(=O)N1Cc2c(cc(S(=O)(=O)Nc3cnc(C)nc3)cc2)C1,331.08704,[M-H]-,45.0,val,CC(=O)N1Cc2ccc(S(=O)(=O)Nc3cnc(C)nc3)cc2C1 +457635,CC(=O)N1Cc2c(cc(S(=O)(=O)Nc3cnc(C)nc3)cc2)C1,331.08704,[M-H]-,60.0,val,CC(=O)N1Cc2ccc(S(=O)(=O)Nc3cnc(C)nc3)cc2C1 +457636,CC(=O)N1Cc2c(cc(S(=O)(=O)Nc3cnc(C)nc3)cc2)C1,331.08704,[M-H]-,45.0,val,CC(=O)N1Cc2ccc(S(=O)(=O)Nc3cnc(C)nc3)cc2C1 +457637,CC(=O)N1Cc2c(cc(S(=O)(=O)Nc3cnc(C)nc3)cc2)C1,333.10159,[M+H]+,20.0,val,CC(=O)N1Cc2ccc(S(=O)(=O)Nc3cnc(C)nc3)cc2C1 +457638,CC(=O)N1Cc2c(cc(S(=O)(=O)Nc3cnc(C)nc3)cc2)C1,333.10159,[M+H]+,20.0,val,CC(=O)N1Cc2ccc(S(=O)(=O)Nc3cnc(C)nc3)cc2C1 +457639,CC(=O)N1Cc2c(cc(S(=O)(=O)Nc3cnc(C)nc3)cc2)C1,333.10159,[M+H]+,60.0,val,CC(=O)N1Cc2ccc(S(=O)(=O)Nc3cnc(C)nc3)cc2C1 +457640,CC(=O)N1Cc2c(cc(S(=O)(=O)Nc3cnc(C)nc3)cc2)C1,333.10159,[M+H]+,30.0,val,CC(=O)N1Cc2ccc(S(=O)(=O)Nc3cnc(C)nc3)cc2C1 +457641,CC(=O)N1Cc2c(cc(S(=O)(=O)Nc3cnc(C)nc3)cc2)C1,333.10159,[M+H]+,20.0,val,CC(=O)N1Cc2ccc(S(=O)(=O)Nc3cnc(C)nc3)cc2C1 +457642,Cc1nnc(N2CC(NC(=O)c3c4OCCOc4ccc3)C2)s1,333.10159,[M+H]+,20.0,val,Cc1nnc(N2CC(NC(=O)c3cccc4c3OCCO4)C2)s1 +457643,Cc1nnc(N2CC(NC(=O)c3c4OCCOc4ccc3)C2)s1,333.10159,[M+H]+,20.0,val,Cc1nnc(N2CC(NC(=O)c3cccc4c3OCCO4)C2)s1 +457644,Cc1nnc(N2CC(NC(=O)c3c4OCCOc4ccc3)C2)s1,333.10159,[M+H]+,30.0,val,Cc1nnc(N2CC(NC(=O)c3cccc4c3OCCO4)C2)s1 +457645,Cc1nnc(N2CC(NC(=O)c3c4OCCOc4ccc3)C2)s1,333.10159,[M+H]+,60.0,val,Cc1nnc(N2CC(NC(=O)c3cccc4c3OCCO4)C2)s1 +457646,Cc1nnc(N2CC(NC(=O)c3c4OCCOc4ccc3)C2)s1,333.10159,[M+H]+,20.0,val,Cc1nnc(N2CC(NC(=O)c3cccc4c3OCCO4)C2)s1 +457647,Cc1nnc(N2CC(NC(=O)c3c4OCCOc4ccc3)C2)s1,333.10159,[M+H]+,45.0,val,Cc1nnc(N2CC(NC(=O)c3cccc4c3OCCO4)C2)s1 +457648,Cc1nnc(N2CC(NC(=O)c3c4OCCOc4ccc3)C2)s1,333.10159,[M+H]+,60.0,val,Cc1nnc(N2CC(NC(=O)c3cccc4c3OCCO4)C2)s1 +457649,Cc1nnc(N2CC(NC(=O)c3c4OCCOc4ccc3)C2)s1,333.10159,[M+H]+,20.0,val,Cc1nnc(N2CC(NC(=O)c3cccc4c3OCCO4)C2)s1 +457650,CCOc1ccc(S(=O)(=O)Nc2cnc3ccnn3c2)cc1C,331.08704,[M-H]-,20.0,val,CCOc1ccc(S(=O)(=O)Nc2cnc3ccnn3c2)cc1C +457651,CCOc1ccc(S(=O)(=O)Nc2cnc3ccnn3c2)cc1C,331.08704,[M-H]-,20.0,val,CCOc1ccc(S(=O)(=O)Nc2cnc3ccnn3c2)cc1C +457652,CCOc1ccc(S(=O)(=O)Nc2cnc3ccnn3c2)cc1C,331.08704,[M-H]-,45.0,val,CCOc1ccc(S(=O)(=O)Nc2cnc3ccnn3c2)cc1C +457653,CCOc1ccc(S(=O)(=O)Nc2cnc3ccnn3c2)cc1C,331.08704,[M-H]-,60.0,val,CCOc1ccc(S(=O)(=O)Nc2cnc3ccnn3c2)cc1C +457654,CCOc1ccc(S(=O)(=O)Nc2cnc3ccnn3c2)cc1C,331.08704,[M-H]-,20.0,val,CCOc1ccc(S(=O)(=O)Nc2cnc3ccnn3c2)cc1C +457655,CCOc1ccc(S(=O)(=O)Nc2cnc3ccnn3c2)cc1C,331.08704,[M-H]-,45.0,val,CCOc1ccc(S(=O)(=O)Nc2cnc3ccnn3c2)cc1C +457656,CCOc1ccc(S(=O)(=O)Nc2cnc3ccnn3c2)cc1C,331.08704,[M-H]-,60.0,val,CCOc1ccc(S(=O)(=O)Nc2cnc3ccnn3c2)cc1C +457657,CCOc1ccc(S(=O)(=O)Nc2cnc3ccnn3c2)cc1C,331.08704,[M-H]-,20.0,val,CCOc1ccc(S(=O)(=O)Nc2cnc3ccnn3c2)cc1C +457658,COC(=O)c1ccc(NC(=O)Nc2c3c(nn2C)CSC3)cc1,331.08704,[M-H]-,20.0,val,COC(=O)c1ccc(NC(=O)Nc2c3c(nn2C)CSC3)cc1 +457659,COC(=O)c1ccc(NC(=O)Nc2c3c(nn2C)CSC3)cc1,331.08704,[M-H]-,20.0,val,COC(=O)c1ccc(NC(=O)Nc2c3c(nn2C)CSC3)cc1 +457660,COC(=O)c1ccc(NC(=O)Nc2c3c(nn2C)CSC3)cc1,331.08704,[M-H]-,60.0,val,COC(=O)c1ccc(NC(=O)Nc2c3c(nn2C)CSC3)cc1 +457661,COC(=O)c1ccc(NC(=O)Nc2c3c(nn2C)CSC3)cc1,331.08704,[M-H]-,15.0,val,COC(=O)c1ccc(NC(=O)Nc2c3c(nn2C)CSC3)cc1 +457662,COC(=O)c1ccc(NC(=O)Nc2c3c(nn2C)CSC3)cc1,331.08704,[M-H]-,20.0,val,COC(=O)c1ccc(NC(=O)Nc2c3c(nn2C)CSC3)cc1 +457663,COC(=O)c1ccc(NC(=O)Nc2c3c(nn2C)CSC3)cc1,331.08704,[M-H]-,20.0,val,COC(=O)c1ccc(NC(=O)Nc2c3c(nn2C)CSC3)cc1 +457664,COC(=O)c1ccc(NC(=O)Nc2c3c(nn2C)CSC3)cc1,331.08704,[M-H]-,15.0,val,COC(=O)c1ccc(NC(=O)Nc2c3c(nn2C)CSC3)cc1 +457665,COC(=O)c1ccc(NC(=O)Nc2c3c(nn2C)CSC3)cc1,331.08704,[M-H]-,60.0,val,COC(=O)c1ccc(NC(=O)Nc2c3c(nn2C)CSC3)cc1 +457666,COC(=O)c1ccc(NC(=O)Nc2c3c(nn2C)CSC3)cc1,367.06371,[M+Cl]-,20.0,val,COC(=O)c1ccc(NC(=O)Nc2c3c(nn2C)CSC3)cc1 +457667,COC(=O)c1ccc(NC(=O)Nc2c3c(nn2C)CSC3)cc1,367.06371,[M+Cl]-,20.0,val,COC(=O)c1ccc(NC(=O)Nc2c3c(nn2C)CSC3)cc1 +457668,COC(=O)c1ccc(NC(=O)Nc2c3c(nn2C)CSC3)cc1,367.06371,[M+Cl]-,60.0,val,COC(=O)c1ccc(NC(=O)Nc2c3c(nn2C)CSC3)cc1 +457669,COC(=O)c1ccc(NC(=O)Nc2c3c(nn2C)CSC3)cc1,367.06371,[M+Cl]-,15.0,val,COC(=O)c1ccc(NC(=O)Nc2c3c(nn2C)CSC3)cc1 +457670,COC(=O)c1ccc(NC(=O)Nc2c3c(nn2C)CSC3)cc1,367.06371,[M+Cl]-,20.0,val,COC(=O)c1ccc(NC(=O)Nc2c3c(nn2C)CSC3)cc1 +457671,COC(=O)c1ccc(NC(=O)Nc2c3c(nn2C)CSC3)cc1,367.06371,[M+Cl]-,60.0,val,COC(=O)c1ccc(NC(=O)Nc2c3c(nn2C)CSC3)cc1 +457672,COC(=O)c1ccc(NC(=O)Nc2c3c(nn2C)CSC3)cc1,367.06371,[M+Cl]-,20.0,val,COC(=O)c1ccc(NC(=O)Nc2c3c(nn2C)CSC3)cc1 +457673,COC(=O)c1ccc(NC(=O)Nc2c3c(nn2C)CSC3)cc1,367.06371,[M+Cl]-,15.0,val,COC(=O)c1ccc(NC(=O)Nc2c3c(nn2C)CSC3)cc1 +457674,COC(=O)c1ccc(NC(=O)Nc2c3c(nn2C)CSC3)cc1,377.09251,[M+FA]-,20.0,val,COC(=O)c1ccc(NC(=O)Nc2c3c(nn2C)CSC3)cc1 +457675,COC(=O)c1ccc(NC(=O)Nc2c3c(nn2C)CSC3)cc1,377.09251,[M+FA]-,20.0,val,COC(=O)c1ccc(NC(=O)Nc2c3c(nn2C)CSC3)cc1 +457676,COC(=O)c1ccc(NC(=O)Nc2c3c(nn2C)CSC3)cc1,377.09251,[M+FA]-,60.0,val,COC(=O)c1ccc(NC(=O)Nc2c3c(nn2C)CSC3)cc1 +457677,COC(=O)c1ccc(NC(=O)Nc2c3c(nn2C)CSC3)cc1,377.09251,[M+FA]-,15.0,val,COC(=O)c1ccc(NC(=O)Nc2c3c(nn2C)CSC3)cc1 +457678,COC(=O)c1ccc(NC(=O)Nc2c3c(nn2C)CSC3)cc1,377.09251,[M+FA]-,20.0,val,COC(=O)c1ccc(NC(=O)Nc2c3c(nn2C)CSC3)cc1 +457679,CCOc1ccc(S(=O)(=O)Nc2cnc3ccnn3c2)cc1C,333.10159,[M+H]+,45.0,val,CCOc1ccc(S(=O)(=O)Nc2cnc3ccnn3c2)cc1C +457680,CCOc1ccc(S(=O)(=O)Nc2cnc3ccnn3c2)cc1C,333.10159,[M+H]+,45.0,val,CCOc1ccc(S(=O)(=O)Nc2cnc3ccnn3c2)cc1C +457681,CCOc1ccc(S(=O)(=O)Nc2cnc3ccnn3c2)cc1C,333.10159,[M+H]+,45.0,val,CCOc1ccc(S(=O)(=O)Nc2cnc3ccnn3c2)cc1C +457682,CCOc1ccc(S(=O)(=O)Nc2cnc3ccnn3c2)cc1C,333.10159,[M+H]+,20.0,val,CCOc1ccc(S(=O)(=O)Nc2cnc3ccnn3c2)cc1C +457683,CCOc1ccc(S(=O)(=O)Nc2cnc3ccnn3c2)cc1C,333.10159,[M+H]+,60.0,val,CCOc1ccc(S(=O)(=O)Nc2cnc3ccnn3c2)cc1C +457684,CCOc1ccc(S(=O)(=O)Nc2cnc3ccnn3c2)cc1C,333.10159,[M+H]+,60.0,val,CCOc1ccc(S(=O)(=O)Nc2cnc3ccnn3c2)cc1C +457685,CCOc1ccc(S(=O)(=O)Nc2cnc3ccnn3c2)cc1C,333.10159,[M+H]+,45.0,val,CCOc1ccc(S(=O)(=O)Nc2cnc3ccnn3c2)cc1C +457686,CCOc1ccc(S(=O)(=O)Nc2cnc3ccnn3c2)cc1C,333.10159,[M+H]+,20.0,val,CCOc1ccc(S(=O)(=O)Nc2cnc3ccnn3c2)cc1C +457687,Cc1ccc(NS(=O)(=O)c2cc3c(=O)n(C)ncn3c2)cc1C,333.10159,[M+H]+,20.0,val,Cc1ccc(NS(=O)(=O)c2cc3c(=O)n(C)ncn3c2)cc1C +457688,Cc1ccc(NS(=O)(=O)c2cc3c(=O)n(C)ncn3c2)cc1C,333.10159,[M+H]+,20.0,val,Cc1ccc(NS(=O)(=O)c2cc3c(=O)n(C)ncn3c2)cc1C +457689,Cc1ccc(NS(=O)(=O)c2cc3c(=O)n(C)ncn3c2)cc1C,333.10159,[M+H]+,60.0,val,Cc1ccc(NS(=O)(=O)c2cc3c(=O)n(C)ncn3c2)cc1C +457690,Cc1ccc(NS(=O)(=O)c2cc3c(=O)n(C)ncn3c2)cc1C,333.10159,[M+H]+,30.0,val,Cc1ccc(NS(=O)(=O)c2cc3c(=O)n(C)ncn3c2)cc1C +457691,Cc1ccc(NS(=O)(=O)c2cc3c(=O)n(C)ncn3c2)cc1C,333.10159,[M+H]+,20.0,val,Cc1ccc(NS(=O)(=O)c2cc3c(=O)n(C)ncn3c2)cc1C +457692,Cc1ccc(NS(=O)(=O)c2cc3c(=O)n(C)ncn3c2)cc1C,333.10159,[M+H]+,60.0,val,Cc1ccc(NS(=O)(=O)c2cc3c(=O)n(C)ncn3c2)cc1C +457693,Cc1ccc(NS(=O)(=O)c2cc3c(=O)n(C)ncn3c2)cc1C,333.10159,[M+H]+,30.0,val,Cc1ccc(NS(=O)(=O)c2cc3c(=O)n(C)ncn3c2)cc1C +457694,Cc1ccc(NS(=O)(=O)c2cc3c(=O)n(C)ncn3c2)cc1C,333.10159,[M+H]+,20.0,val,Cc1ccc(NS(=O)(=O)c2cc3c(=O)n(C)ncn3c2)cc1C +457695,CN1c2ccccc2N(CCNC(=O)c2ccccn2)S1(=O)=O,333.10159,[M+H]+,20.0,val,CN1c2ccccc2N(CCNC(=O)c2ccccn2)S1(=O)=O +457696,CN1c2ccccc2N(CCNC(=O)c2ccccn2)S1(=O)=O,333.10159,[M+H]+,20.0,val,CN1c2ccccc2N(CCNC(=O)c2ccccn2)S1(=O)=O +457697,CN1c2ccccc2N(CCNC(=O)c2ccccn2)S1(=O)=O,333.10159,[M+H]+,60.0,val,CN1c2ccccc2N(CCNC(=O)c2ccccn2)S1(=O)=O +457698,CN1c2ccccc2N(CCNC(=O)c2ccccn2)S1(=O)=O,333.10159,[M+H]+,30.0,val,CN1c2ccccc2N(CCNC(=O)c2ccccn2)S1(=O)=O +457699,CN1c2ccccc2N(CCNC(=O)c2ccccn2)S1(=O)=O,333.10159,[M+H]+,20.0,val,CN1c2ccccc2N(CCNC(=O)c2ccccn2)S1(=O)=O +457700,CN1c2ccccc2N(CCNC(=O)c2ccccn2)S1(=O)=O,333.10159,[M+H]+,20.0,val,CN1c2ccccc2N(CCNC(=O)c2ccccn2)S1(=O)=O +457701,CN1c2ccccc2N(CCNC(=O)c2ccccn2)S1(=O)=O,333.10159,[M+H]+,30.0,val,CN1c2ccccc2N(CCNC(=O)c2ccccn2)S1(=O)=O +457702,CN1c2ccccc2N(CCNC(=O)c2ccccn2)S1(=O)=O,333.10159,[M+H]+,60.0,val,CN1c2ccccc2N(CCNC(=O)c2ccccn2)S1(=O)=O +457703,CN1c2ccccc2N(CCNC(=O)c2ccccn2)S1(=O)=O,355.08353,[M+Na]+,20.0,val,CN1c2ccccc2N(CCNC(=O)c2ccccn2)S1(=O)=O +457704,CN1c2ccccc2N(CCNC(=O)c2ccccn2)S1(=O)=O,355.08353,[M+Na]+,20.0,val,CN1c2ccccc2N(CCNC(=O)c2ccccn2)S1(=O)=O +457705,CN1c2ccccc2N(CCNC(=O)c2ccccn2)S1(=O)=O,355.08353,[M+Na]+,30.0,val,CN1c2ccccc2N(CCNC(=O)c2ccccn2)S1(=O)=O +457706,CN1c2ccccc2N(CCNC(=O)c2ccccn2)S1(=O)=O,355.08353,[M+Na]+,20.0,val,CN1c2ccccc2N(CCNC(=O)c2ccccn2)S1(=O)=O +457707,CCOc1cccc(-c2nn3c(=O)c(C)nnc3s2)c1OCC,333.10159,[M+H]+,20.0,val,CCOc1cccc(-c2nn3c(=O)c(C)nnc3s2)c1OCC +457708,CCOc1cccc(-c2nn3c(=O)c(C)nnc3s2)c1OCC,333.10159,[M+H]+,20.0,val,CCOc1cccc(-c2nn3c(=O)c(C)nnc3s2)c1OCC +457709,CCOc1cccc(-c2nn3c(=O)c(C)nnc3s2)c1OCC,333.10159,[M+H]+,45.0,val,CCOc1cccc(-c2nn3c(=O)c(C)nnc3s2)c1OCC +457710,CCOc1cccc(-c2nn3c(=O)c(C)nnc3s2)c1OCC,333.10159,[M+H]+,60.0,val,CCOc1cccc(-c2nn3c(=O)c(C)nnc3s2)c1OCC +457711,CCOc1cccc(-c2nn3c(=O)c(C)nnc3s2)c1OCC,333.10159,[M+H]+,20.0,val,CCOc1cccc(-c2nn3c(=O)c(C)nnc3s2)c1OCC +457712,CCOc1cccc(-c2nn3c(=O)c(C)nnc3s2)c1OCC,333.10159,[M+H]+,45.0,val,CCOc1cccc(-c2nn3c(=O)c(C)nnc3s2)c1OCC +457713,CCOc1cccc(-c2nn3c(=O)c(C)nnc3s2)c1OCC,333.10159,[M+H]+,60.0,val,CCOc1cccc(-c2nn3c(=O)c(C)nnc3s2)c1OCC +457714,CCOc1cccc(-c2nn3c(=O)c(C)nnc3s2)c1OCC,333.10159,[M+H]+,20.0,val,CCOc1cccc(-c2nn3c(=O)c(C)nnc3s2)c1OCC +457715,Cc1nnc(N2CC(NC(=O)c3cccc4c3OCCO4)C2)s1,333.10159,[M+H]+,20.0,val,Cc1nnc(N2CC(NC(=O)c3cccc4c3OCCO4)C2)s1 +457716,Cc1nnc(N2CC(NC(=O)c3cccc4c3OCCO4)C2)s1,333.10159,[M+H]+,20.0,val,Cc1nnc(N2CC(NC(=O)c3cccc4c3OCCO4)C2)s1 +457717,Cc1nnc(N2CC(NC(=O)c3cccc4c3OCCO4)C2)s1,333.10159,[M+H]+,45.0,val,Cc1nnc(N2CC(NC(=O)c3cccc4c3OCCO4)C2)s1 +457718,Cc1nnc(N2CC(NC(=O)c3cccc4c3OCCO4)C2)s1,333.10159,[M+H]+,60.0,val,Cc1nnc(N2CC(NC(=O)c3cccc4c3OCCO4)C2)s1 +457719,Cc1nnc(N2CC(NC(=O)c3cccc4c3OCCO4)C2)s1,333.10159,[M+H]+,20.0,val,Cc1nnc(N2CC(NC(=O)c3cccc4c3OCCO4)C2)s1 +457720,COC(=O)c1ccc(NC(=O)Nc2c3c(nn2C)CSC3)cc1,333.10159,[M+H]+,20.0,val,COC(=O)c1ccc(NC(=O)Nc2c3c(nn2C)CSC3)cc1 +457721,COC(=O)c1ccc(NC(=O)Nc2c3c(nn2C)CSC3)cc1,333.10159,[M+H]+,20.0,val,COC(=O)c1ccc(NC(=O)Nc2c3c(nn2C)CSC3)cc1 +457722,COC(=O)c1ccc(NC(=O)Nc2c3c(nn2C)CSC3)cc1,333.10159,[M+H]+,60.0,val,COC(=O)c1ccc(NC(=O)Nc2c3c(nn2C)CSC3)cc1 +457723,COC(=O)c1ccc(NC(=O)Nc2c3c(nn2C)CSC3)cc1,333.10159,[M+H]+,30.0,val,COC(=O)c1ccc(NC(=O)Nc2c3c(nn2C)CSC3)cc1 +457724,COC(=O)c1ccc(NC(=O)Nc2c3c(nn2C)CSC3)cc1,333.10159,[M+H]+,20.0,val,COC(=O)c1ccc(NC(=O)Nc2c3c(nn2C)CSC3)cc1 +457725,COC(=O)c1ccc(NC(=O)Nc2c3c(nn2C)CSC3)cc1,333.10159,[M+H]+,30.0,val,COC(=O)c1ccc(NC(=O)Nc2c3c(nn2C)CSC3)cc1 +457726,COC(=O)c1ccc(NC(=O)Nc2c3c(nn2C)CSC3)cc1,333.10159,[M+H]+,60.0,val,COC(=O)c1ccc(NC(=O)Nc2c3c(nn2C)CSC3)cc1 +457727,COC(=O)c1ccc(NC(=O)Nc2c3c(nn2C)CSC3)cc1,333.10159,[M+H]+,20.0,val,COC(=O)c1ccc(NC(=O)Nc2c3c(nn2C)CSC3)cc1 +457728,COc1nc(CNC(=O)c2ccc(C(C)=O)cc2)nc(OC)n1,315.10988,[M-H]-,20.0,val,COc1nc(CNC(=O)c2ccc(C(C)=O)cc2)nc(OC)n1 +457729,COc1nc(CNC(=O)c2ccc(C(C)=O)cc2)nc(OC)n1,315.10988,[M-H]-,20.0,val,COc1nc(CNC(=O)c2ccc(C(C)=O)cc2)nc(OC)n1 +457730,COc1nc(CNC(=O)c2ccc(C(C)=O)cc2)nc(OC)n1,315.10988,[M-H]-,45.0,val,COc1nc(CNC(=O)c2ccc(C(C)=O)cc2)nc(OC)n1 +457731,COc1nc(CNC(=O)c2ccc(C(C)=O)cc2)nc(OC)n1,315.10988,[M-H]-,60.0,val,COc1nc(CNC(=O)c2ccc(C(C)=O)cc2)nc(OC)n1 +457732,COc1nc(CNC(=O)c2ccc(C(C)=O)cc2)nc(OC)n1,315.10988,[M-H]-,20.0,val,COc1nc(CNC(=O)c2ccc(C(C)=O)cc2)nc(OC)n1 +457733,COc1nc(CNC(=O)c2ccc(C(C)=O)cc2)nc(OC)n1,361.11536,[M+FA]-,20.0,val,COc1nc(CNC(=O)c2ccc(C(C)=O)cc2)nc(OC)n1 +457734,COc1nc(CNC(=O)c2ccc(C(C)=O)cc2)nc(OC)n1,361.11536,[M+FA]-,20.0,val,COc1nc(CNC(=O)c2ccc(C(C)=O)cc2)nc(OC)n1 +457735,COc1nc(CNC(=O)c2ccc(C(C)=O)cc2)nc(OC)n1,361.11536,[M+FA]-,30.0,val,COc1nc(CNC(=O)c2ccc(C(C)=O)cc2)nc(OC)n1 +457736,COc1nc(CNC(=O)c2ccc(C(C)=O)cc2)nc(OC)n1,361.11536,[M+FA]-,60.0,val,COc1nc(CNC(=O)c2ccc(C(C)=O)cc2)nc(OC)n1 +457737,COc1nc(CNC(=O)c2ccc(C(C)=O)cc2)nc(OC)n1,361.11536,[M+FA]-,20.0,val,COc1nc(CNC(=O)c2ccc(C(C)=O)cc2)nc(OC)n1 +457738,O=C(CN1C(=O)CCC1=O)NCC(c1ccco1)n1cccn1,315.10988,[M-H]-,20.0,val,O=C(CN1C(=O)CCC1=O)NCC(c1ccco1)n1cccn1 +457739,O=C(CN1C(=O)CCC1=O)NCC(c1ccco1)n1cccn1,315.10988,[M-H]-,20.0,val,O=C(CN1C(=O)CCC1=O)NCC(c1ccco1)n1cccn1 +457740,O=C(CN1C(=O)CCC1=O)NCC(c1ccco1)n1cccn1,315.10988,[M-H]-,60.0,val,O=C(CN1C(=O)CCC1=O)NCC(c1ccco1)n1cccn1 +457741,O=C(CN1C(=O)CCC1=O)NCC(c1ccco1)n1cccn1,315.10988,[M-H]-,30.0,val,O=C(CN1C(=O)CCC1=O)NCC(c1ccco1)n1cccn1 +457742,O=C(CN1C(=O)CCC1=O)NCC(c1ccco1)n1cccn1,315.10988,[M-H]-,20.0,val,O=C(CN1C(=O)CCC1=O)NCC(c1ccco1)n1cccn1 +457743,O=C(CN1C(=O)CCC1=O)NCC(c1ccco1)n1cccn1,315.10988,[M-H]-,20.0,val,O=C(CN1C(=O)CCC1=O)NCC(c1ccco1)n1cccn1 +457744,O=C(CN1C(=O)CCC1=O)NCC(c1ccco1)n1cccn1,315.10988,[M-H]-,30.0,val,O=C(CN1C(=O)CCC1=O)NCC(c1ccco1)n1cccn1 +457745,O=C(CN1C(=O)CCC1=O)NCC(c1ccco1)n1cccn1,315.10988,[M-H]-,60.0,val,O=C(CN1C(=O)CCC1=O)NCC(c1ccco1)n1cccn1 +457746,O=C(CN1C(=O)CCC1=O)NCC(c1ccco1)n1cccn1,361.11536,[M+FA]-,20.0,val,O=C(CN1C(=O)CCC1=O)NCC(c1ccco1)n1cccn1 +457747,O=C(CN1C(=O)CCC1=O)NCC(c1ccco1)n1cccn1,361.11536,[M+FA]-,20.0,val,O=C(CN1C(=O)CCC1=O)NCC(c1ccco1)n1cccn1 +457748,O=C(CN1C(=O)CCC1=O)NCC(c1ccco1)n1cccn1,361.11536,[M+FA]-,60.0,val,O=C(CN1C(=O)CCC1=O)NCC(c1ccco1)n1cccn1 +457749,O=C(CN1C(=O)CCC1=O)NCC(c1ccco1)n1cccn1,361.11536,[M+FA]-,15.0,val,O=C(CN1C(=O)CCC1=O)NCC(c1ccco1)n1cccn1 +457750,O=C(CN1C(=O)CCC1=O)NCC(c1ccco1)n1cccn1,361.11536,[M+FA]-,20.0,val,O=C(CN1C(=O)CCC1=O)NCC(c1ccco1)n1cccn1 +457751,COc1nc(CNC(=O)c2ccc(C(C)=O)cc2)nc(OC)n1,317.12443,[M+H]+,20.0,val,COc1nc(CNC(=O)c2ccc(C(C)=O)cc2)nc(OC)n1 +457752,COc1nc(CNC(=O)c2ccc(C(C)=O)cc2)nc(OC)n1,317.12443,[M+H]+,20.0,val,COc1nc(CNC(=O)c2ccc(C(C)=O)cc2)nc(OC)n1 +457753,COc1nc(CNC(=O)c2ccc(C(C)=O)cc2)nc(OC)n1,317.12443,[M+H]+,60.0,val,COc1nc(CNC(=O)c2ccc(C(C)=O)cc2)nc(OC)n1 +457754,COc1nc(CNC(=O)c2ccc(C(C)=O)cc2)nc(OC)n1,317.12443,[M+H]+,30.0,val,COc1nc(CNC(=O)c2ccc(C(C)=O)cc2)nc(OC)n1 +457755,COc1nc(CNC(=O)c2ccc(C(C)=O)cc2)nc(OC)n1,317.12443,[M+H]+,20.0,val,COc1nc(CNC(=O)c2ccc(C(C)=O)cc2)nc(OC)n1 +457756,COc1nc(CNC(=O)c2ccc(C(C)=O)cc2)nc(OC)n1,317.12443,[M+H]+,30.0,val,COc1nc(CNC(=O)c2ccc(C(C)=O)cc2)nc(OC)n1 +457757,COc1nc(CNC(=O)c2ccc(C(C)=O)cc2)nc(OC)n1,317.12443,[M+H]+,60.0,val,COc1nc(CNC(=O)c2ccc(C(C)=O)cc2)nc(OC)n1 +457758,COc1nc(CNC(=O)c2ccc(C(C)=O)cc2)nc(OC)n1,317.12443,[M+H]+,20.0,val,COc1nc(CNC(=O)c2ccc(C(C)=O)cc2)nc(OC)n1 +457759,Cn1nc(C(=O)N2CCN(C(=O)c3ccco3)CC2)ccc1=O,317.12443,[M+H]+,20.0,val,Cn1nc(C(=O)N2CCN(C(=O)c3ccco3)CC2)ccc1=O +457760,Cn1nc(C(=O)N2CCN(C(=O)c3ccco3)CC2)ccc1=O,317.12443,[M+H]+,20.0,val,Cn1nc(C(=O)N2CCN(C(=O)c3ccco3)CC2)ccc1=O +457761,Cn1nc(C(=O)N2CCN(C(=O)c3ccco3)CC2)ccc1=O,317.12443,[M+H]+,60.0,val,Cn1nc(C(=O)N2CCN(C(=O)c3ccco3)CC2)ccc1=O +457762,Cn1nc(C(=O)N2CCN(C(=O)c3ccco3)CC2)ccc1=O,317.12443,[M+H]+,30.0,val,Cn1nc(C(=O)N2CCN(C(=O)c3ccco3)CC2)ccc1=O +457763,Cn1nc(C(=O)N2CCN(C(=O)c3ccco3)CC2)ccc1=O,317.12443,[M+H]+,20.0,val,Cn1nc(C(=O)N2CCN(C(=O)c3ccco3)CC2)ccc1=O +457764,Cn1nc(C(=O)N2CCN(C(=O)c3ccco3)CC2)ccc1=O,317.12443,[M+H]+,30.0,val,Cn1nc(C(=O)N2CCN(C(=O)c3ccco3)CC2)ccc1=O +457765,Cn1nc(C(=O)N2CCN(C(=O)c3ccco3)CC2)ccc1=O,317.12443,[M+H]+,20.0,val,Cn1nc(C(=O)N2CCN(C(=O)c3ccco3)CC2)ccc1=O +457766,Cn1nc(C(=O)N2CCN(C(=O)c3ccco3)CC2)ccc1=O,317.12443,[M+H]+,60.0,val,Cn1nc(C(=O)N2CCN(C(=O)c3ccco3)CC2)ccc1=O +457767,O=C(CN1C(=O)CCC1=O)NCC(c1ccco1)n1cccn1,317.12443,[M+H]+,20.0,val,O=C(CN1C(=O)CCC1=O)NCC(c1ccco1)n1cccn1 +457768,O=C(CN1C(=O)CCC1=O)NCC(c1ccco1)n1cccn1,317.12443,[M+H]+,20.0,val,O=C(CN1C(=O)CCC1=O)NCC(c1ccco1)n1cccn1 +457769,O=C(CN1C(=O)CCC1=O)NCC(c1ccco1)n1cccn1,317.12443,[M+H]+,60.0,val,O=C(CN1C(=O)CCC1=O)NCC(c1ccco1)n1cccn1 +457770,O=C(CN1C(=O)CCC1=O)NCC(c1ccco1)n1cccn1,317.12443,[M+H]+,15.0,val,O=C(CN1C(=O)CCC1=O)NCC(c1ccco1)n1cccn1 +457771,O=C(CN1C(=O)CCC1=O)NCC(c1ccco1)n1cccn1,317.12443,[M+H]+,20.0,val,O=C(CN1C(=O)CCC1=O)NCC(c1ccco1)n1cccn1 +457772,CC1CCc2c(C1)sc(NC(=O)c1nn(C)cc1)c2C#N,299.09721,[M-H]-,20.0,val,CC1CCc2c(sc(NC(=O)c3ccn(C)n3)c2C#N)C1 +457773,CC1CCc2c(C1)sc(NC(=O)c1nn(C)cc1)c2C#N,299.09721,[M-H]-,20.0,val,CC1CCc2c(sc(NC(=O)c3ccn(C)n3)c2C#N)C1 +457774,CC1CCc2c(C1)sc(NC(=O)c1nn(C)cc1)c2C#N,299.09721,[M-H]-,60.0,val,CC1CCc2c(sc(NC(=O)c3ccn(C)n3)c2C#N)C1 +457775,CC1CCc2c(C1)sc(NC(=O)c1nn(C)cc1)c2C#N,299.09721,[M-H]-,20.0,val,CC1CCc2c(sc(NC(=O)c3ccn(C)n3)c2C#N)C1 +457776,CC1CCc2c(C1)sc(NC(=O)c1nn(C)cc1)c2C#N,299.09721,[M-H]-,45.0,val,CC1CCc2c(sc(NC(=O)c3ccn(C)n3)c2C#N)C1 +457777,CCN(CCO)c1c2snc(-c3ccccc3)c2ncn1,301.11176,[M+H]+,20.0,val,CCN(CCO)c1ncnc2c(-c3ccccc3)nsc12 +457778,CCN(CCO)c1c2snc(-c3ccccc3)c2ncn1,301.11176,[M+H]+,20.0,val,CCN(CCO)c1ncnc2c(-c3ccccc3)nsc12 +457779,CCN(CCO)c1c2snc(-c3ccccc3)c2ncn1,301.11176,[M+H]+,60.0,val,CCN(CCO)c1ncnc2c(-c3ccccc3)nsc12 +457780,CCN(CCO)c1c2snc(-c3ccccc3)c2ncn1,301.11176,[M+H]+,20.0,val,CCN(CCO)c1ncnc2c(-c3ccccc3)nsc12 +457781,CCN(CCO)c1c2snc(-c3ccccc3)c2ncn1,301.11176,[M+H]+,60.0,val,CCN(CCO)c1ncnc2c(-c3ccccc3)nsc12 +457782,CC1CCc2c(C1)sc(NC(=O)c1nn(C)cc1)c2C#N,301.11176,[M+H]+,20.0,val,CC1CCc2c(sc(NC(=O)c3ccn(C)n3)c2C#N)C1 +457783,CC1CCc2c(C1)sc(NC(=O)c1nn(C)cc1)c2C#N,301.11176,[M+H]+,20.0,val,CC1CCc2c(sc(NC(=O)c3ccn(C)n3)c2C#N)C1 +457784,CC1CCc2c(C1)sc(NC(=O)c1nn(C)cc1)c2C#N,301.11176,[M+H]+,60.0,val,CC1CCc2c(sc(NC(=O)c3ccn(C)n3)c2C#N)C1 +457785,CC1CCc2c(C1)sc(NC(=O)c1nn(C)cc1)c2C#N,301.11176,[M+H]+,30.0,val,CC1CCc2c(sc(NC(=O)c3ccn(C)n3)c2C#N)C1 +457786,CC1CCc2c(C1)sc(NC(=O)c1nn(C)cc1)c2C#N,301.11176,[M+H]+,20.0,val,CC1CCc2c(sc(NC(=O)c3ccn(C)n3)c2C#N)C1 +457787,Cc1nc(C)c(C(=O)NCc2cc3c(cc2)n(C)cn3)s1,301.11176,[M+H]+,20.0,val,Cc1nc(C)c(C(=O)NCc2ccc3c(c2)ncn3C)s1 +457788,Cc1nc(C)c(C(=O)NCc2cc3c(cc2)n(C)cn3)s1,301.11176,[M+H]+,20.0,val,Cc1nc(C)c(C(=O)NCc2ccc3c(c2)ncn3C)s1 +457789,Cc1nc(C)c(C(=O)NCc2cc3c(cc2)n(C)cn3)s1,301.11176,[M+H]+,60.0,val,Cc1nc(C)c(C(=O)NCc2ccc3c(c2)ncn3C)s1 +457790,Cc1nc(C)c(C(=O)NCc2cc3c(cc2)n(C)cn3)s1,301.11176,[M+H]+,20.0,val,Cc1nc(C)c(C(=O)NCc2ccc3c(c2)ncn3C)s1 +457791,Cc1nc(C)c(C(=O)NCc2cc3c(cc2)n(C)cn3)s1,301.11176,[M+H]+,45.0,val,Cc1nc(C)c(C(=O)NCc2ccc3c(c2)ncn3C)s1 +457792,Cc1nc(C)c(C(=O)NCc2cc3c(cc2)n(C)cn3)s1,301.11176,[M+H]+,60.0,val,Cc1nc(C)c(C(=O)NCc2ccc3c(c2)ncn3C)s1 +457793,Cc1nc(C)c(C(=O)NCc2cc3c(cc2)n(C)cn3)s1,301.11176,[M+H]+,20.0,val,Cc1nc(C)c(C(=O)NCc2ccc3c(c2)ncn3C)s1 +457794,Cc1nc(C)c(C(=O)NCc2cc3c(cc2)n(C)cn3)s1,301.11176,[M+H]+,45.0,val,Cc1nc(C)c(C(=O)NCc2ccc3c(c2)ncn3C)s1 +457795,Cc1ccc(C(=O)NCCc2nc3c(nccc3)n2C)s1,301.11176,[M+H]+,20.0,val,Cc1ccc(C(=O)NCCc2nc3cccnc3n2C)s1 +457796,Cc1ccc(C(=O)NCCc2nc3c(nccc3)n2C)s1,301.11176,[M+H]+,20.0,val,Cc1ccc(C(=O)NCCc2nc3cccnc3n2C)s1 +457797,Cc1ccc(C(=O)NCCc2nc3c(nccc3)n2C)s1,301.11176,[M+H]+,60.0,val,Cc1ccc(C(=O)NCCc2nc3cccnc3n2C)s1 +457798,Cc1ccc(C(=O)NCCc2nc3c(nccc3)n2C)s1,301.11176,[M+H]+,30.0,val,Cc1ccc(C(=O)NCCc2nc3cccnc3n2C)s1 +457799,Cc1ccc(C(=O)NCCc2nc3c(nccc3)n2C)s1,301.11176,[M+H]+,20.0,val,Cc1ccc(C(=O)NCCc2nc3cccnc3n2C)s1 +457800,Cc1ccc(C(=O)NCCc2nc3c(nccc3)n2C)s1,301.11176,[M+H]+,60.0,val,Cc1ccc(C(=O)NCCc2nc3cccnc3n2C)s1 +457801,Cc1ccc(C(=O)NCCc2nc3c(nccc3)n2C)s1,301.11176,[M+H]+,30.0,val,Cc1ccc(C(=O)NCCc2nc3cccnc3n2C)s1 +457802,Cc1ccc(C(=O)NCCc2nc3c(nccc3)n2C)s1,301.11176,[M+H]+,20.0,val,Cc1ccc(C(=O)NCCc2nc3cccnc3n2C)s1 +457803,CCn1cc(NC(=O)Nc2nc(C)cs2)c2ccccc21,299.09721,[M-H]-,20.0,val,CCn1cc(NC(=O)Nc2nc(C)cs2)c2ccccc21 +457804,CCn1cc(NC(=O)Nc2nc(C)cs2)c2ccccc21,299.09721,[M-H]-,20.0,val,CCn1cc(NC(=O)Nc2nc(C)cs2)c2ccccc21 +457805,CCn1cc(NC(=O)Nc2nc(C)cs2)c2ccccc21,299.09721,[M-H]-,60.0,val,CCn1cc(NC(=O)Nc2nc(C)cs2)c2ccccc21 +457806,CCn1cc(NC(=O)Nc2nc(C)cs2)c2ccccc21,299.09721,[M-H]-,15.0,val,CCn1cc(NC(=O)Nc2nc(C)cs2)c2ccccc21 +457807,CCn1cc(NC(=O)Nc2nc(C)cs2)c2ccccc21,299.09721,[M-H]-,20.0,val,CCn1cc(NC(=O)Nc2nc(C)cs2)c2ccccc21 +457808,CC(O)(CNc1ncnc2cnccc12)Cc1ccsc1,299.09721,[M-H]-,20.0,val,CC(O)(CNc1ncnc2cnccc12)Cc1ccsc1 +457809,CC(O)(CNc1ncnc2cnccc12)Cc1ccsc1,299.09721,[M-H]-,20.0,val,CC(O)(CNc1ncnc2cnccc12)Cc1ccsc1 +457810,CC(O)(CNc1ncnc2cnccc12)Cc1ccsc1,299.09721,[M-H]-,60.0,val,CC(O)(CNc1ncnc2cnccc12)Cc1ccsc1 +457811,CC(O)(CNc1ncnc2cnccc12)Cc1ccsc1,299.09721,[M-H]-,30.0,val,CC(O)(CNc1ncnc2cnccc12)Cc1ccsc1 +457812,CC(O)(CNc1ncnc2cnccc12)Cc1ccsc1,299.09721,[M-H]-,20.0,val,CC(O)(CNc1ncnc2cnccc12)Cc1ccsc1 +457813,CC(O)(CNc1ncnc2cnccc12)Cc1ccsc1,299.09721,[M-H]-,30.0,val,CC(O)(CNc1ncnc2cnccc12)Cc1ccsc1 +457814,CC(O)(CNc1ncnc2cnccc12)Cc1ccsc1,299.09721,[M-H]-,20.0,val,CC(O)(CNc1ncnc2cnccc12)Cc1ccsc1 +457815,CC(O)(CNc1ncnc2cnccc12)Cc1ccsc1,299.09721,[M-H]-,60.0,val,CC(O)(CNc1ncnc2cnccc12)Cc1ccsc1 +457816,CC(O)(CNc1ncnc2cnccc12)Cc1ccsc1,335.07388,[M+Cl]-,20.0,val,CC(O)(CNc1ncnc2cnccc12)Cc1ccsc1 +457817,CC(O)(CNc1ncnc2cnccc12)Cc1ccsc1,335.07388,[M+Cl]-,20.0,val,CC(O)(CNc1ncnc2cnccc12)Cc1ccsc1 +457818,CC(O)(CNc1ncnc2cnccc12)Cc1ccsc1,335.07388,[M+Cl]-,60.0,val,CC(O)(CNc1ncnc2cnccc12)Cc1ccsc1 +457819,CC(O)(CNc1ncnc2cnccc12)Cc1ccsc1,335.07388,[M+Cl]-,15.0,val,CC(O)(CNc1ncnc2cnccc12)Cc1ccsc1 +457820,CC(O)(CNc1ncnc2cnccc12)Cc1ccsc1,335.07388,[M+Cl]-,20.0,val,CC(O)(CNc1ncnc2cnccc12)Cc1ccsc1 +457821,CC(O)(CNc1ncnc2cnccc12)Cc1ccsc1,335.07388,[M+Cl]-,15.0,val,CC(O)(CNc1ncnc2cnccc12)Cc1ccsc1 +457822,CC(O)(CNc1ncnc2cnccc12)Cc1ccsc1,335.07388,[M+Cl]-,20.0,val,CC(O)(CNc1ncnc2cnccc12)Cc1ccsc1 +457823,CC(O)(CNc1ncnc2cnccc12)Cc1ccsc1,335.07388,[M+Cl]-,60.0,val,CC(O)(CNc1ncnc2cnccc12)Cc1ccsc1 +457824,CC(O)(CNc1ncnc2cnccc12)Cc1ccsc1,345.10268,[M+FA]-,20.0,val,CC(O)(CNc1ncnc2cnccc12)Cc1ccsc1 +457825,CC(O)(CNc1ncnc2cnccc12)Cc1ccsc1,345.10268,[M+FA]-,20.0,val,CC(O)(CNc1ncnc2cnccc12)Cc1ccsc1 +457826,CC(O)(CNc1ncnc2cnccc12)Cc1ccsc1,345.10268,[M+FA]-,60.0,val,CC(O)(CNc1ncnc2cnccc12)Cc1ccsc1 +457827,CC(O)(CNc1ncnc2cnccc12)Cc1ccsc1,345.10268,[M+FA]-,30.0,val,CC(O)(CNc1ncnc2cnccc12)Cc1ccsc1 +457828,CC(O)(CNc1ncnc2cnccc12)Cc1ccsc1,345.10268,[M+FA]-,20.0,val,CC(O)(CNc1ncnc2cnccc12)Cc1ccsc1 +457829,CCCc1cc(=O)nc(SCc2nc3ccccc3[nH]2)[nH]1,299.09721,[M-H]-,20.0,val,CCCc1cc(=O)nc(SCc2nc3ccccc3[nH]2)[nH]1 +457830,CCCc1cc(=O)nc(SCc2nc3ccccc3[nH]2)[nH]1,299.09721,[M-H]-,20.0,val,CCCc1cc(=O)nc(SCc2nc3ccccc3[nH]2)[nH]1 +457831,CCCc1cc(=O)nc(SCc2nc3ccccc3[nH]2)[nH]1,299.09721,[M-H]-,60.0,val,CCCc1cc(=O)nc(SCc2nc3ccccc3[nH]2)[nH]1 +457832,CCCc1cc(=O)nc(SCc2nc3ccccc3[nH]2)[nH]1,299.09721,[M-H]-,30.0,val,CCCc1cc(=O)nc(SCc2nc3ccccc3[nH]2)[nH]1 +457833,CCCc1cc(=O)nc(SCc2nc3ccccc3[nH]2)[nH]1,299.09721,[M-H]-,20.0,val,CCCc1cc(=O)nc(SCc2nc3ccccc3[nH]2)[nH]1 +457834,Cc1ccsc1C(=O)Nc1cccn2nc(C(C)C)nc12,301.11176,[M+H]+,20.0,val,Cc1ccsc1C(=O)Nc1cccn2nc(C(C)C)nc12 +457835,Cc1ccsc1C(=O)Nc1cccn2nc(C(C)C)nc12,301.11176,[M+H]+,20.0,val,Cc1ccsc1C(=O)Nc1cccn2nc(C(C)C)nc12 +457836,Cc1ccsc1C(=O)Nc1cccn2nc(C(C)C)nc12,301.11176,[M+H]+,60.0,val,Cc1ccsc1C(=O)Nc1cccn2nc(C(C)C)nc12 +457837,Cc1ccsc1C(=O)Nc1cccn2nc(C(C)C)nc12,301.11176,[M+H]+,30.0,val,Cc1ccsc1C(=O)Nc1cccn2nc(C(C)C)nc12 +457838,Cc1ccsc1C(=O)Nc1cccn2nc(C(C)C)nc12,301.11176,[M+H]+,20.0,val,Cc1ccsc1C(=O)Nc1cccn2nc(C(C)C)nc12 +457839,Cc1ccsc1C(=O)Nc1cccn2nc(C(C)C)nc12,301.11176,[M+H]+,60.0,val,Cc1ccsc1C(=O)Nc1cccn2nc(C(C)C)nc12 +457840,Cc1ccsc1C(=O)Nc1cccn2nc(C(C)C)nc12,301.11176,[M+H]+,30.0,val,Cc1ccsc1C(=O)Nc1cccn2nc(C(C)C)nc12 +457841,Cc1ccsc1C(=O)Nc1cccn2nc(C(C)C)nc12,301.11176,[M+H]+,20.0,val,Cc1ccsc1C(=O)Nc1cccn2nc(C(C)C)nc12 +457842,CCOc1ccc(-c2ccc3nnc(SCC)n3n2)cc1,301.11176,[M+H]+,20.0,val,CCOc1ccc(-c2ccc3nnc(SCC)n3n2)cc1 +457843,CCOc1ccc(-c2ccc3nnc(SCC)n3n2)cc1,301.11176,[M+H]+,20.0,val,CCOc1ccc(-c2ccc3nnc(SCC)n3n2)cc1 +457844,CCOc1ccc(-c2ccc3nnc(SCC)n3n2)cc1,301.11176,[M+H]+,60.0,val,CCOc1ccc(-c2ccc3nnc(SCC)n3n2)cc1 +457845,CCOc1ccc(-c2ccc3nnc(SCC)n3n2)cc1,301.11176,[M+H]+,30.0,val,CCOc1ccc(-c2ccc3nnc(SCC)n3n2)cc1 +457846,CCOc1ccc(-c2ccc3nnc(SCC)n3n2)cc1,301.11176,[M+H]+,20.0,val,CCOc1ccc(-c2ccc3nnc(SCC)n3n2)cc1 +457847,CCOc1ccc(-c2ccc3nnc(SCC)n3n2)cc1,301.11176,[M+H]+,45.0,val,CCOc1ccc(-c2ccc3nnc(SCC)n3n2)cc1 +457848,CCOc1ccc(-c2ccc3nnc(SCC)n3n2)cc1,301.11176,[M+H]+,20.0,val,CCOc1ccc(-c2ccc3nnc(SCC)n3n2)cc1 +457849,CCOc1ccc(-c2ccc3nnc(SCC)n3n2)cc1,301.11176,[M+H]+,60.0,val,CCOc1ccc(-c2ccc3nnc(SCC)n3n2)cc1 +457850,CCOc1ccc(-c2ccc3nnc(SCC)n3n2)cc1,301.11176,[M+H]+,45.0,val,CCOc1ccc(-c2ccc3nnc(SCC)n3n2)cc1 +457851,Cc1nc(C)c(C(=O)NCc2ccc3c(c2)ncn3C)s1,301.11176,[M+H]+,20.0,val,Cc1nc(C)c(C(=O)NCc2ccc3c(c2)ncn3C)s1 +457852,Cc1nc(C)c(C(=O)NCc2ccc3c(c2)ncn3C)s1,301.11176,[M+H]+,20.0,val,Cc1nc(C)c(C(=O)NCc2ccc3c(c2)ncn3C)s1 +457853,Cc1nc(C)c(C(=O)NCc2ccc3c(c2)ncn3C)s1,301.11176,[M+H]+,45.0,val,Cc1nc(C)c(C(=O)NCc2ccc3c(c2)ncn3C)s1 +457854,Cc1nc(C)c(C(=O)NCc2ccc3c(c2)ncn3C)s1,301.11176,[M+H]+,60.0,val,Cc1nc(C)c(C(=O)NCc2ccc3c(c2)ncn3C)s1 +457855,Cc1nc(C)c(C(=O)NCc2ccc3c(c2)ncn3C)s1,301.11176,[M+H]+,20.0,val,Cc1nc(C)c(C(=O)NCc2ccc3c(c2)ncn3C)s1 +457856,Cc1nc(C)c(C(=O)NCc2ccc3c(c2)ncn3C)s1,301.11176,[M+H]+,60.0,val,Cc1nc(C)c(C(=O)NCc2ccc3c(c2)ncn3C)s1 +457857,Cc1nc(C)c(C(=O)NCc2ccc3c(c2)ncn3C)s1,301.11176,[M+H]+,45.0,val,Cc1nc(C)c(C(=O)NCc2ccc3c(c2)ncn3C)s1 +457858,Cc1nc(C)c(C(=O)NCc2ccc3c(c2)ncn3C)s1,301.11176,[M+H]+,20.0,val,Cc1nc(C)c(C(=O)NCc2ccc3c(c2)ncn3C)s1 +457859,CCCc1cc(=O)nc(SCc2nc3ccccc3[nH]2)[nH]1,301.11176,[M+H]+,20.0,val,CCCc1cc(=O)nc(SCc2nc3ccccc3[nH]2)[nH]1 +457860,CCCc1cc(=O)nc(SCc2nc3ccccc3[nH]2)[nH]1,301.11176,[M+H]+,20.0,val,CCCc1cc(=O)nc(SCc2nc3ccccc3[nH]2)[nH]1 +457861,CCCc1cc(=O)nc(SCc2nc3ccccc3[nH]2)[nH]1,301.11176,[M+H]+,60.0,val,CCCc1cc(=O)nc(SCc2nc3ccccc3[nH]2)[nH]1 +457862,CCCc1cc(=O)nc(SCc2nc3ccccc3[nH]2)[nH]1,301.11176,[M+H]+,30.0,val,CCCc1cc(=O)nc(SCc2nc3ccccc3[nH]2)[nH]1 +457863,CCCc1cc(=O)nc(SCc2nc3ccccc3[nH]2)[nH]1,301.11176,[M+H]+,20.0,val,CCCc1cc(=O)nc(SCc2nc3ccccc3[nH]2)[nH]1 +457864,Cc1cc(C)n(CCNC(=O)c2nc3ccccc3s2)n1,301.11176,[M+H]+,20.0,val,Cc1cc(C)n(CCNC(=O)c2nc3ccccc3s2)n1 +457865,Cc1cc(C)n(CCNC(=O)c2nc3ccccc3s2)n1,301.11176,[M+H]+,20.0,val,Cc1cc(C)n(CCNC(=O)c2nc3ccccc3s2)n1 +457866,Cc1cc(C)n(CCNC(=O)c2nc3ccccc3s2)n1,301.11176,[M+H]+,60.0,val,Cc1cc(C)n(CCNC(=O)c2nc3ccccc3s2)n1 +457867,Cc1cc(C)n(CCNC(=O)c2nc3ccccc3s2)n1,301.11176,[M+H]+,30.0,val,Cc1cc(C)n(CCNC(=O)c2nc3ccccc3s2)n1 +457868,Cc1cc(C)n(CCNC(=O)c2nc3ccccc3s2)n1,301.11176,[M+H]+,20.0,val,Cc1cc(C)n(CCNC(=O)c2nc3ccccc3s2)n1 +457869,Cc1cc(C)n(CCNC(=O)c2nc3ccccc3s2)n1,301.11176,[M+H]+,30.0,val,Cc1cc(C)n(CCNC(=O)c2nc3ccccc3s2)n1 +457870,Cc1cc(C)n(CCNC(=O)c2nc3ccccc3s2)n1,301.11176,[M+H]+,20.0,val,Cc1cc(C)n(CCNC(=O)c2nc3ccccc3s2)n1 +457871,Cc1cc(C)n(CCNC(=O)c2nc3ccccc3s2)n1,301.11176,[M+H]+,60.0,val,Cc1cc(C)n(CCNC(=O)c2nc3ccccc3s2)n1 +457872,O=C(Cc1csc(-n2cccc2)n1)NCCn1cccc1,301.11176,[M+H]+,20.0,val,O=C(Cc1csc(-n2cccc2)n1)NCCn1cccc1 +457873,O=C(Cc1csc(-n2cccc2)n1)NCCn1cccc1,301.11176,[M+H]+,20.0,val,O=C(Cc1csc(-n2cccc2)n1)NCCn1cccc1 +457874,O=C(Cc1csc(-n2cccc2)n1)NCCn1cccc1,301.11176,[M+H]+,60.0,val,O=C(Cc1csc(-n2cccc2)n1)NCCn1cccc1 +457875,O=C(Cc1csc(-n2cccc2)n1)NCCn1cccc1,301.11176,[M+H]+,30.0,val,O=C(Cc1csc(-n2cccc2)n1)NCCn1cccc1 +457876,O=C(Cc1csc(-n2cccc2)n1)NCCn1cccc1,301.11176,[M+H]+,20.0,val,O=C(Cc1csc(-n2cccc2)n1)NCCn1cccc1 +457877,CCn1cc(NC(=O)Nc2nc(C)cs2)c2ccccc21,301.11176,[M+H]+,20.0,val,CCn1cc(NC(=O)Nc2nc(C)cs2)c2ccccc21 +457878,CCn1cc(NC(=O)Nc2nc(C)cs2)c2ccccc21,301.11176,[M+H]+,20.0,val,CCn1cc(NC(=O)Nc2nc(C)cs2)c2ccccc21 +457879,CCn1cc(NC(=O)Nc2nc(C)cs2)c2ccccc21,301.11176,[M+H]+,60.0,val,CCn1cc(NC(=O)Nc2nc(C)cs2)c2ccccc21 +457880,CCn1cc(NC(=O)Nc2nc(C)cs2)c2ccccc21,301.11176,[M+H]+,15.0,val,CCn1cc(NC(=O)Nc2nc(C)cs2)c2ccccc21 +457881,CCn1cc(NC(=O)Nc2nc(C)cs2)c2ccccc21,301.11176,[M+H]+,20.0,val,CCn1cc(NC(=O)Nc2nc(C)cs2)c2ccccc21 +457882,CCn1cc(NC(=O)Nc2nc(C)cs2)c2ccccc21,301.11176,[M+H]+,60.0,val,CCn1cc(NC(=O)Nc2nc(C)cs2)c2ccccc21 +457883,CCn1cc(NC(=O)Nc2nc(C)cs2)c2ccccc21,301.11176,[M+H]+,15.0,val,CCn1cc(NC(=O)Nc2nc(C)cs2)c2ccccc21 +457884,CCn1cc(NC(=O)Nc2nc(C)cs2)c2ccccc21,301.11176,[M+H]+,20.0,val,CCn1cc(NC(=O)Nc2nc(C)cs2)c2ccccc21 +457885,CC(O)(CNc1ncnc2cnccc12)Cc1ccsc1,283.1012,[M+H-H2O]+,20.0,val,CC(O)(CNc1ncnc2cnccc12)Cc1ccsc1 +457886,CC(O)(CNc1ncnc2cnccc12)Cc1ccsc1,283.1012,[M+H-H2O]+,20.0,val,CC(O)(CNc1ncnc2cnccc12)Cc1ccsc1 +457887,CC(O)(CNc1ncnc2cnccc12)Cc1ccsc1,283.1012,[M+H-H2O]+,60.0,val,CC(O)(CNc1ncnc2cnccc12)Cc1ccsc1 +457888,CC(O)(CNc1ncnc2cnccc12)Cc1ccsc1,283.1012,[M+H-H2O]+,30.0,val,CC(O)(CNc1ncnc2cnccc12)Cc1ccsc1 +457889,CC(O)(CNc1ncnc2cnccc12)Cc1ccsc1,283.1012,[M+H-H2O]+,20.0,val,CC(O)(CNc1ncnc2cnccc12)Cc1ccsc1 +457890,CC(O)(CNc1ncnc2cnccc12)Cc1ccsc1,301.11176,[M+H]+,20.0,val,CC(O)(CNc1ncnc2cnccc12)Cc1ccsc1 +457891,CC(O)(CNc1ncnc2cnccc12)Cc1ccsc1,301.11176,[M+H]+,20.0,val,CC(O)(CNc1ncnc2cnccc12)Cc1ccsc1 +457892,CC(O)(CNc1ncnc2cnccc12)Cc1ccsc1,301.11176,[M+H]+,60.0,val,CC(O)(CNc1ncnc2cnccc12)Cc1ccsc1 +457893,CC(O)(CNc1ncnc2cnccc12)Cc1ccsc1,301.11176,[M+H]+,30.0,val,CC(O)(CNc1ncnc2cnccc12)Cc1ccsc1 +457894,CC(O)(CNc1ncnc2cnccc12)Cc1ccsc1,301.11176,[M+H]+,20.0,val,CC(O)(CNc1ncnc2cnccc12)Cc1ccsc1 +457895,CC(O)(CNc1ncnc2cnccc12)Cc1ccsc1,301.11176,[M+H]+,20.0,val,CC(O)(CNc1ncnc2cnccc12)Cc1ccsc1 +457896,CC(O)(CNc1ncnc2cnccc12)Cc1ccsc1,301.11176,[M+H]+,30.0,val,CC(O)(CNc1ncnc2cnccc12)Cc1ccsc1 +457897,CC(O)(CNc1ncnc2cnccc12)Cc1ccsc1,301.11176,[M+H]+,60.0,val,CC(O)(CNc1ncnc2cnccc12)Cc1ccsc1 +457898,CC1CCc2c(sc(NC(=O)c3ccn(C)n3)c2C#N)C1,301.11176,[M+H]+,20.0,val,CC1CCc2c(sc(NC(=O)c3ccn(C)n3)c2C#N)C1 +457899,CC1CCc2c(sc(NC(=O)c3ccn(C)n3)c2C#N)C1,301.11176,[M+H]+,20.0,val,CC1CCc2c(sc(NC(=O)c3ccn(C)n3)c2C#N)C1 +457900,CC1CCc2c(sc(NC(=O)c3ccn(C)n3)c2C#N)C1,301.11176,[M+H]+,60.0,val,CC1CCc2c(sc(NC(=O)c3ccn(C)n3)c2C#N)C1 +457901,CC1CCc2c(sc(NC(=O)c3ccn(C)n3)c2C#N)C1,301.11176,[M+H]+,30.0,val,CC1CCc2c(sc(NC(=O)c3ccn(C)n3)c2C#N)C1 +457902,CC1CCc2c(sc(NC(=O)c3ccn(C)n3)c2C#N)C1,301.11176,[M+H]+,20.0,val,CC1CCc2c(sc(NC(=O)c3ccn(C)n3)c2C#N)C1 +457903,N#CCSc1nc(NCC2CCCO2)c2ccccc2n1,301.11176,[M+H]+,20.0,val,N#CCSc1nc(NCC2CCCO2)c2ccccc2n1 +457904,N#CCSc1nc(NCC2CCCO2)c2ccccc2n1,301.11176,[M+H]+,20.0,val,N#CCSc1nc(NCC2CCCO2)c2ccccc2n1 +457905,N#CCSc1nc(NCC2CCCO2)c2ccccc2n1,301.11176,[M+H]+,30.0,val,N#CCSc1nc(NCC2CCCO2)c2ccccc2n1 +457906,N#CCSc1nc(NCC2CCCO2)c2ccccc2n1,301.11176,[M+H]+,60.0,val,N#CCSc1nc(NCC2CCCO2)c2ccccc2n1 +457907,N#CCSc1nc(NCC2CCCO2)c2ccccc2n1,301.11176,[M+H]+,20.0,val,N#CCSc1nc(NCC2CCCO2)c2ccccc2n1 +457908,N#CCSc1nc(NCC2CCCO2)c2ccccc2n1,301.11176,[M+H]+,45.0,val,N#CCSc1nc(NCC2CCCO2)c2ccccc2n1 +457909,N#CCSc1nc(NCC2CCCO2)c2ccccc2n1,301.11176,[M+H]+,20.0,val,N#CCSc1nc(NCC2CCCO2)c2ccccc2n1 +457910,N#CCSc1nc(NCC2CCCO2)c2ccccc2n1,301.11176,[M+H]+,60.0,val,N#CCSc1nc(NCC2CCCO2)c2ccccc2n1 +457911,Cn1ccnc1Sc1ncnc2sc3c(c12)CCCCC3,317.08891,[M+H]+,20.0,val,Cn1ccnc1Sc1ncnc2sc3c(c12)CCCCC3 +457912,Cn1ccnc1Sc1ncnc2sc3c(c12)CCCCC3,317.08891,[M+H]+,20.0,val,Cn1ccnc1Sc1ncnc2sc3c(c12)CCCCC3 +457913,Cn1ccnc1Sc1ncnc2sc3c(c12)CCCCC3,317.08891,[M+H]+,60.0,val,Cn1ccnc1Sc1ncnc2sc3c(c12)CCCCC3 +457914,Cn1ccnc1Sc1ncnc2sc3c(c12)CCCCC3,317.08891,[M+H]+,20.0,val,Cn1ccnc1Sc1ncnc2sc3c(c12)CCCCC3 +457915,Cn1ccnc1Sc1ncnc2sc3c(c12)CCCCC3,317.08891,[M+H]+,60.0,val,Cn1ccnc1Sc1ncnc2sc3c(c12)CCCCC3 +457916,Cn1ccnc1Sc1ncnc2sc3c(c12)CCCCC3,317.08891,[M+H]+,20.0,val,Cn1ccnc1Sc1ncnc2sc3c(c12)CCCCC3 +457917,O=C1NCCN1C(=O)N1CC(n2cc(-c3ccccc3)nn2)C1,311.1262,[M-H]-,45.0,val,O=C1NCCN1C(=O)N1CC(n2cc(-c3ccccc3)nn2)C1 +457918,O=C1NCCN1C(=O)N1CC(n2cc(-c3ccccc3)nn2)C1,311.1262,[M-H]-,45.0,val,O=C1NCCN1C(=O)N1CC(n2cc(-c3ccccc3)nn2)C1 +457919,O=C1NCCN1C(=O)N1CC(n2cc(-c3ccccc3)nn2)C1,311.1262,[M-H]-,45.0,val,O=C1NCCN1C(=O)N1CC(n2cc(-c3ccccc3)nn2)C1 +457920,O=C1NCCN1C(=O)N1CC(n2cc(-c3ccccc3)nn2)C1,311.1262,[M-H]-,20.0,val,O=C1NCCN1C(=O)N1CC(n2cc(-c3ccccc3)nn2)C1 +457921,O=C1NCCN1C(=O)N1CC(n2cc(-c3ccccc3)nn2)C1,311.1262,[M-H]-,60.0,val,O=C1NCCN1C(=O)N1CC(n2cc(-c3ccccc3)nn2)C1 +457922,O=C1NCCN1C(=O)N1CC(n2cc(-c3ccccc3)nn2)C1,357.13168,[M+FA]-,20.0,val,O=C1NCCN1C(=O)N1CC(n2cc(-c3ccccc3)nn2)C1 +457923,O=C1NCCN1C(=O)N1CC(n2cc(-c3ccccc3)nn2)C1,357.13168,[M+FA]-,20.0,val,O=C1NCCN1C(=O)N1CC(n2cc(-c3ccccc3)nn2)C1 +457924,O=C1NCCN1C(=O)N1CC(n2cc(-c3ccccc3)nn2)C1,357.13168,[M+FA]-,60.0,val,O=C1NCCN1C(=O)N1CC(n2cc(-c3ccccc3)nn2)C1 +457925,O=C1NCCN1C(=O)N1CC(n2cc(-c3ccccc3)nn2)C1,357.13168,[M+FA]-,15.0,val,O=C1NCCN1C(=O)N1CC(n2cc(-c3ccccc3)nn2)C1 +457926,O=C1NCCN1C(=O)N1CC(n2cc(-c3ccccc3)nn2)C1,357.13168,[M+FA]-,20.0,val,O=C1NCCN1C(=O)N1CC(n2cc(-c3ccccc3)nn2)C1 +457927,Cc1cc(=O)[nH]c2cc(NC(=O)CCCn3cnnn3)ccc12,311.1262,[M-H]-,20.0,val,Cc1cc(=O)[nH]c2cc(NC(=O)CCCn3cnnn3)ccc12 +457928,Cc1cc(=O)[nH]c2cc(NC(=O)CCCn3cnnn3)ccc12,311.1262,[M-H]-,20.0,val,Cc1cc(=O)[nH]c2cc(NC(=O)CCCn3cnnn3)ccc12 +457929,Cc1cc(=O)[nH]c2cc(NC(=O)CCCn3cnnn3)ccc12,311.1262,[M-H]-,60.0,val,Cc1cc(=O)[nH]c2cc(NC(=O)CCCn3cnnn3)ccc12 +457930,Cc1cc(=O)[nH]c2cc(NC(=O)CCCn3cnnn3)ccc12,311.1262,[M-H]-,30.0,val,Cc1cc(=O)[nH]c2cc(NC(=O)CCCn3cnnn3)ccc12 +457931,Cc1cc(=O)[nH]c2cc(NC(=O)CCCn3cnnn3)ccc12,311.1262,[M-H]-,20.0,val,Cc1cc(=O)[nH]c2cc(NC(=O)CCCn3cnnn3)ccc12 +457932,Cc1cc(=O)[nH]c2cc(NC(=O)CCCn3cnnn3)ccc12,311.1262,[M-H]-,20.0,val,Cc1cc(=O)[nH]c2cc(NC(=O)CCCn3cnnn3)ccc12 +457933,Cc1cc(=O)[nH]c2cc(NC(=O)CCCn3cnnn3)ccc12,311.1262,[M-H]-,30.0,val,Cc1cc(=O)[nH]c2cc(NC(=O)CCCn3cnnn3)ccc12 +457934,Cc1cc(=O)[nH]c2cc(NC(=O)CCCn3cnnn3)ccc12,311.1262,[M-H]-,60.0,val,Cc1cc(=O)[nH]c2cc(NC(=O)CCCn3cnnn3)ccc12 +457935,Cc1cc(=O)[nH]c2cc(NC(=O)CCCn3cnnn3)ccc12,347.10287,[M+Cl]-,20.0,val,Cc1cc(=O)[nH]c2cc(NC(=O)CCCn3cnnn3)ccc12 +457936,Cc1cc(=O)[nH]c2cc(NC(=O)CCCn3cnnn3)ccc12,347.10287,[M+Cl]-,20.0,val,Cc1cc(=O)[nH]c2cc(NC(=O)CCCn3cnnn3)ccc12 +457937,Cc1cc(=O)[nH]c2cc(NC(=O)CCCn3cnnn3)ccc12,347.10287,[M+Cl]-,60.0,val,Cc1cc(=O)[nH]c2cc(NC(=O)CCCn3cnnn3)ccc12 +457938,Cc1cc(=O)[nH]c2cc(NC(=O)CCCn3cnnn3)ccc12,347.10287,[M+Cl]-,15.0,val,Cc1cc(=O)[nH]c2cc(NC(=O)CCCn3cnnn3)ccc12 +457939,Cc1cc(=O)[nH]c2cc(NC(=O)CCCn3cnnn3)ccc12,347.10287,[M+Cl]-,20.0,val,Cc1cc(=O)[nH]c2cc(NC(=O)CCCn3cnnn3)ccc12 +457940,Cc1cc(=O)[nH]c2cc(NC(=O)CCCn3cnnn3)ccc12,357.13168,[M+FA]-,20.0,val,Cc1cc(=O)[nH]c2cc(NC(=O)CCCn3cnnn3)ccc12 +457941,Cc1cc(=O)[nH]c2cc(NC(=O)CCCn3cnnn3)ccc12,357.13168,[M+FA]-,20.0,val,Cc1cc(=O)[nH]c2cc(NC(=O)CCCn3cnnn3)ccc12 +457942,Cc1cc(=O)[nH]c2cc(NC(=O)CCCn3cnnn3)ccc12,357.13168,[M+FA]-,60.0,val,Cc1cc(=O)[nH]c2cc(NC(=O)CCCn3cnnn3)ccc12 +457943,Cc1cc(=O)[nH]c2cc(NC(=O)CCCn3cnnn3)ccc12,357.13168,[M+FA]-,15.0,val,Cc1cc(=O)[nH]c2cc(NC(=O)CCCn3cnnn3)ccc12 +457944,Cc1cc(=O)[nH]c2cc(NC(=O)CCCn3cnnn3)ccc12,357.13168,[M+FA]-,20.0,val,Cc1cc(=O)[nH]c2cc(NC(=O)CCCn3cnnn3)ccc12 +457945,CC(C)c1nc(NC(=O)Cn2cnc3ccccc3c2=O)n[nH]1,311.1262,[M-H]-,20.0,val,CC(C)c1nc(NC(=O)Cn2cnc3ccccc3c2=O)n[nH]1 +457946,CC(C)c1nc(NC(=O)Cn2cnc3ccccc3c2=O)n[nH]1,311.1262,[M-H]-,20.0,val,CC(C)c1nc(NC(=O)Cn2cnc3ccccc3c2=O)n[nH]1 +457947,CC(C)c1nc(NC(=O)Cn2cnc3ccccc3c2=O)n[nH]1,311.1262,[M-H]-,45.0,val,CC(C)c1nc(NC(=O)Cn2cnc3ccccc3c2=O)n[nH]1 +457948,CC(C)c1nc(NC(=O)Cn2cnc3ccccc3c2=O)n[nH]1,311.1262,[M-H]-,60.0,val,CC(C)c1nc(NC(=O)Cn2cnc3ccccc3c2=O)n[nH]1 +457949,CC(C)c1nc(NC(=O)Cn2cnc3ccccc3c2=O)n[nH]1,311.1262,[M-H]-,20.0,val,CC(C)c1nc(NC(=O)Cn2cnc3ccccc3c2=O)n[nH]1 +457950,CC(C)c1nc(NC(=O)Cn2cnc3ccccc3c2=O)n[nH]1,311.1262,[M-H]-,45.0,val,CC(C)c1nc(NC(=O)Cn2cnc3ccccc3c2=O)n[nH]1 +457951,CC(C)c1nc(NC(=O)Cn2cnc3ccccc3c2=O)n[nH]1,311.1262,[M-H]-,60.0,val,CC(C)c1nc(NC(=O)Cn2cnc3ccccc3c2=O)n[nH]1 +457952,CC(C)c1nc(NC(=O)Cn2cnc3ccccc3c2=O)n[nH]1,311.1262,[M-H]-,20.0,val,CC(C)c1nc(NC(=O)Cn2cnc3ccccc3c2=O)n[nH]1 +457953,Cc1nccn1-c1cc(NCCNC(=O)c2ccco2)ncn1,311.1262,[M-H]-,20.0,val,Cc1nccn1-c1cc(NCCNC(=O)c2ccco2)ncn1 +457954,Cc1nccn1-c1cc(NCCNC(=O)c2ccco2)ncn1,311.1262,[M-H]-,20.0,val,Cc1nccn1-c1cc(NCCNC(=O)c2ccco2)ncn1 +457955,Cc1nccn1-c1cc(NCCNC(=O)c2ccco2)ncn1,311.1262,[M-H]-,60.0,val,Cc1nccn1-c1cc(NCCNC(=O)c2ccco2)ncn1 +457956,Cc1nccn1-c1cc(NCCNC(=O)c2ccco2)ncn1,311.1262,[M-H]-,30.0,val,Cc1nccn1-c1cc(NCCNC(=O)c2ccco2)ncn1 +457957,Cc1nccn1-c1cc(NCCNC(=O)c2ccco2)ncn1,311.1262,[M-H]-,20.0,val,Cc1nccn1-c1cc(NCCNC(=O)c2ccco2)ncn1 +457958,Cc1nccn1-c1cc(NCCNC(=O)c2ccco2)ncn1,311.1262,[M-H]-,30.0,val,Cc1nccn1-c1cc(NCCNC(=O)c2ccco2)ncn1 +457959,Cc1nccn1-c1cc(NCCNC(=O)c2ccco2)ncn1,311.1262,[M-H]-,20.0,val,Cc1nccn1-c1cc(NCCNC(=O)c2ccco2)ncn1 +457960,Cc1nccn1-c1cc(NCCNC(=O)c2ccco2)ncn1,311.1262,[M-H]-,60.0,val,Cc1nccn1-c1cc(NCCNC(=O)c2ccco2)ncn1 +457961,Cc1nccn1-c1cc(NCCNC(=O)c2ccco2)ncn1,347.10287,[M+Cl]-,20.0,val,Cc1nccn1-c1cc(NCCNC(=O)c2ccco2)ncn1 +457962,Cc1nccn1-c1cc(NCCNC(=O)c2ccco2)ncn1,347.10287,[M+Cl]-,20.0,val,Cc1nccn1-c1cc(NCCNC(=O)c2ccco2)ncn1 +457963,Cc1nccn1-c1cc(NCCNC(=O)c2ccco2)ncn1,347.10287,[M+Cl]-,60.0,val,Cc1nccn1-c1cc(NCCNC(=O)c2ccco2)ncn1 +457964,Cc1nccn1-c1cc(NCCNC(=O)c2ccco2)ncn1,347.10287,[M+Cl]-,15.0,val,Cc1nccn1-c1cc(NCCNC(=O)c2ccco2)ncn1 +457965,Cc1nccn1-c1cc(NCCNC(=O)c2ccco2)ncn1,347.10287,[M+Cl]-,20.0,val,Cc1nccn1-c1cc(NCCNC(=O)c2ccco2)ncn1 +457966,Cc1nccn1-c1cc(NCCNC(=O)c2ccco2)ncn1,357.13168,[M+FA]-,20.0,val,Cc1nccn1-c1cc(NCCNC(=O)c2ccco2)ncn1 +457967,Cc1nccn1-c1cc(NCCNC(=O)c2ccco2)ncn1,357.13168,[M+FA]-,20.0,val,Cc1nccn1-c1cc(NCCNC(=O)c2ccco2)ncn1 +457968,Cc1nccn1-c1cc(NCCNC(=O)c2ccco2)ncn1,357.13168,[M+FA]-,60.0,val,Cc1nccn1-c1cc(NCCNC(=O)c2ccco2)ncn1 +457969,Cc1nccn1-c1cc(NCCNC(=O)c2ccco2)ncn1,357.13168,[M+FA]-,15.0,val,Cc1nccn1-c1cc(NCCNC(=O)c2ccco2)ncn1 +457970,Cc1nccn1-c1cc(NCCNC(=O)c2ccco2)ncn1,357.13168,[M+FA]-,20.0,val,Cc1nccn1-c1cc(NCCNC(=O)c2ccco2)ncn1 +457971,O=C1NCCN1C(=O)N1CC(n2cc(-c3ccccc3)nn2)C1,313.14075,[M+H]+,20.0,val,O=C1NCCN1C(=O)N1CC(n2cc(-c3ccccc3)nn2)C1 +457972,O=C1NCCN1C(=O)N1CC(n2cc(-c3ccccc3)nn2)C1,313.14075,[M+H]+,20.0,val,O=C1NCCN1C(=O)N1CC(n2cc(-c3ccccc3)nn2)C1 +457973,O=C1NCCN1C(=O)N1CC(n2cc(-c3ccccc3)nn2)C1,313.14075,[M+H]+,60.0,val,O=C1NCCN1C(=O)N1CC(n2cc(-c3ccccc3)nn2)C1 +457974,O=C1NCCN1C(=O)N1CC(n2cc(-c3ccccc3)nn2)C1,313.14075,[M+H]+,30.0,val,O=C1NCCN1C(=O)N1CC(n2cc(-c3ccccc3)nn2)C1 +457975,O=C1NCCN1C(=O)N1CC(n2cc(-c3ccccc3)nn2)C1,313.14075,[M+H]+,20.0,val,O=C1NCCN1C(=O)N1CC(n2cc(-c3ccccc3)nn2)C1 +457976,Cc1nccn1-c1cc(NCCNC(=O)c2ccco2)ncn1,313.14075,[M+H]+,20.0,val,Cc1nccn1-c1cc(NCCNC(=O)c2ccco2)ncn1 +457977,Cc1nccn1-c1cc(NCCNC(=O)c2ccco2)ncn1,313.14075,[M+H]+,20.0,val,Cc1nccn1-c1cc(NCCNC(=O)c2ccco2)ncn1 +457978,Cc1nccn1-c1cc(NCCNC(=O)c2ccco2)ncn1,313.14075,[M+H]+,45.0,val,Cc1nccn1-c1cc(NCCNC(=O)c2ccco2)ncn1 +457979,Cc1nccn1-c1cc(NCCNC(=O)c2ccco2)ncn1,313.14075,[M+H]+,60.0,val,Cc1nccn1-c1cc(NCCNC(=O)c2ccco2)ncn1 +457980,Cc1nccn1-c1cc(NCCNC(=O)c2ccco2)ncn1,313.14075,[M+H]+,20.0,val,Cc1nccn1-c1cc(NCCNC(=O)c2ccco2)ncn1 +457981,Cc1nccn1-c1cc(NCCNC(=O)c2ccco2)ncn1,313.14075,[M+H]+,20.0,val,Cc1nccn1-c1cc(NCCNC(=O)c2ccco2)ncn1 +457982,Cc1nccn1-c1cc(NCCNC(=O)c2ccco2)ncn1,313.14075,[M+H]+,60.0,val,Cc1nccn1-c1cc(NCCNC(=O)c2ccco2)ncn1 +457983,Cc1nccn1-c1cc(NCCNC(=O)c2ccco2)ncn1,313.14075,[M+H]+,45.0,val,Cc1nccn1-c1cc(NCCNC(=O)c2ccco2)ncn1 +457984,COc1ccc(CNc2cc(-n3cncn3)ncn2)c(OC)c1,313.14075,[M+H]+,20.0,val,COc1ccc(CNc2cc(-n3cncn3)ncn2)c(OC)c1 +457985,COc1ccc(CNc2cc(-n3cncn3)ncn2)c(OC)c1,313.14075,[M+H]+,20.0,val,COc1ccc(CNc2cc(-n3cncn3)ncn2)c(OC)c1 +457986,COc1ccc(CNc2cc(-n3cncn3)ncn2)c(OC)c1,313.14075,[M+H]+,60.0,val,COc1ccc(CNc2cc(-n3cncn3)ncn2)c(OC)c1 +457987,COc1ccc(CNc2cc(-n3cncn3)ncn2)c(OC)c1,313.14075,[M+H]+,15.0,val,COc1ccc(CNc2cc(-n3cncn3)ncn2)c(OC)c1 +457988,COc1ccc(CNc2cc(-n3cncn3)ncn2)c(OC)c1,313.14075,[M+H]+,20.0,val,COc1ccc(CNc2cc(-n3cncn3)ncn2)c(OC)c1 +457989,CC(C)c1nc(NC(=O)Cn2cnc3ccccc3c2=O)n[nH]1,313.14075,[M+H]+,20.0,val,CC(C)c1nc(NC(=O)Cn2cnc3ccccc3c2=O)n[nH]1 +457990,CC(C)c1nc(NC(=O)Cn2cnc3ccccc3c2=O)n[nH]1,313.14075,[M+H]+,20.0,val,CC(C)c1nc(NC(=O)Cn2cnc3ccccc3c2=O)n[nH]1 +457991,CC(C)c1nc(NC(=O)Cn2cnc3ccccc3c2=O)n[nH]1,313.14075,[M+H]+,30.0,val,CC(C)c1nc(NC(=O)Cn2cnc3ccccc3c2=O)n[nH]1 +457992,CC(C)c1nc(NC(=O)Cn2cnc3ccccc3c2=O)n[nH]1,313.14075,[M+H]+,15.0,val,CC(C)c1nc(NC(=O)Cn2cnc3ccccc3c2=O)n[nH]1 +457993,CC(C)c1nc(NC(=O)Cn2cnc3ccccc3c2=O)n[nH]1,313.14075,[M+H]+,60.0,val,CC(C)c1nc(NC(=O)Cn2cnc3ccccc3c2=O)n[nH]1 +457994,CC(C)c1nc(NC(=O)Cn2cnc3ccccc3c2=O)n[nH]1,313.14075,[M+H]+,20.0,val,CC(C)c1nc(NC(=O)Cn2cnc3ccccc3c2=O)n[nH]1 +457995,CC(C)c1nc(NC(=O)Cn2cnc3ccccc3c2=O)n[nH]1,313.14075,[M+H]+,60.0,val,CC(C)c1nc(NC(=O)Cn2cnc3ccccc3c2=O)n[nH]1 +457996,CC(C)c1nc(NC(=O)Cn2cnc3ccccc3c2=O)n[nH]1,313.14075,[M+H]+,20.0,val,CC(C)c1nc(NC(=O)Cn2cnc3ccccc3c2=O)n[nH]1 +457997,CC(C)c1nc(NC(=O)Cn2cnc3ccccc3c2=O)n[nH]1,335.12269,[M+Na]+,20.0,val,CC(C)c1nc(NC(=O)Cn2cnc3ccccc3c2=O)n[nH]1 +457998,CC(C)c1nc(NC(=O)Cn2cnc3ccccc3c2=O)n[nH]1,335.12269,[M+Na]+,20.0,val,CC(C)c1nc(NC(=O)Cn2cnc3ccccc3c2=O)n[nH]1 +457999,CC(C)c1nc(NC(=O)Cn2cnc3ccccc3c2=O)n[nH]1,335.12269,[M+Na]+,60.0,val,CC(C)c1nc(NC(=O)Cn2cnc3ccccc3c2=O)n[nH]1 +458000,CC(C)c1nc(NC(=O)Cn2cnc3ccccc3c2=O)n[nH]1,335.12269,[M+Na]+,30.0,val,CC(C)c1nc(NC(=O)Cn2cnc3ccccc3c2=O)n[nH]1 +458001,CC(C)c1nc(NC(=O)Cn2cnc3ccccc3c2=O)n[nH]1,335.12269,[M+Na]+,20.0,val,CC(C)c1nc(NC(=O)Cn2cnc3ccccc3c2=O)n[nH]1 +458002,CC(C)c1nc(NC(=O)Cn2cnc3ccccc3c2=O)n[nH]1,335.12269,[M+Na]+,60.0,val,CC(C)c1nc(NC(=O)Cn2cnc3ccccc3c2=O)n[nH]1 +458003,CC(C)c1nc(NC(=O)Cn2cnc3ccccc3c2=O)n[nH]1,335.12269,[M+Na]+,30.0,val,CC(C)c1nc(NC(=O)Cn2cnc3ccccc3c2=O)n[nH]1 +458004,CC(C)c1nc(NC(=O)Cn2cnc3ccccc3c2=O)n[nH]1,335.12269,[M+Na]+,20.0,val,CC(C)c1nc(NC(=O)Cn2cnc3ccccc3c2=O)n[nH]1 +458005,Cc1cc(=O)[nH]c2cc(NC(=O)CCCn3cnnn3)ccc12,313.14075,[M+H]+,20.0,val,Cc1cc(=O)[nH]c2cc(NC(=O)CCCn3cnnn3)ccc12 +458006,Cc1cc(=O)[nH]c2cc(NC(=O)CCCn3cnnn3)ccc12,313.14075,[M+H]+,20.0,val,Cc1cc(=O)[nH]c2cc(NC(=O)CCCn3cnnn3)ccc12 +458007,Cc1cc(=O)[nH]c2cc(NC(=O)CCCn3cnnn3)ccc12,313.14075,[M+H]+,60.0,val,Cc1cc(=O)[nH]c2cc(NC(=O)CCCn3cnnn3)ccc12 +458008,Cc1cc(=O)[nH]c2cc(NC(=O)CCCn3cnnn3)ccc12,313.14075,[M+H]+,30.0,val,Cc1cc(=O)[nH]c2cc(NC(=O)CCCn3cnnn3)ccc12 +458009,Cc1cc(=O)[nH]c2cc(NC(=O)CCCn3cnnn3)ccc12,313.14075,[M+H]+,20.0,val,Cc1cc(=O)[nH]c2cc(NC(=O)CCCn3cnnn3)ccc12 +458010,Cc1cc(=O)[nH]c2cc(NC(=O)CCCn3cnnn3)ccc12,313.14075,[M+H]+,30.0,val,Cc1cc(=O)[nH]c2cc(NC(=O)CCCn3cnnn3)ccc12 +458011,Cc1cc(=O)[nH]c2cc(NC(=O)CCCn3cnnn3)ccc12,313.14075,[M+H]+,20.0,val,Cc1cc(=O)[nH]c2cc(NC(=O)CCCn3cnnn3)ccc12 +458012,Cc1cc(=O)[nH]c2cc(NC(=O)CCCn3cnnn3)ccc12,313.14075,[M+H]+,60.0,val,Cc1cc(=O)[nH]c2cc(NC(=O)CCCn3cnnn3)ccc12 +458013,Cc1csc2c(N3CCN(c4ncccn4)CC3)ncnc12,313.12299,[M+H]+,20.0,val,Cc1csc2c(N3CCN(c4ncccn4)CC3)ncnc12 +458014,Cc1csc2c(N3CCN(c4ncccn4)CC3)ncnc12,313.12299,[M+H]+,20.0,val,Cc1csc2c(N3CCN(c4ncccn4)CC3)ncnc12 +458015,Cc1csc2c(N3CCN(c4ncccn4)CC3)ncnc12,313.12299,[M+H]+,45.0,val,Cc1csc2c(N3CCN(c4ncccn4)CC3)ncnc12 +458016,Cc1csc2c(N3CCN(c4ncccn4)CC3)ncnc12,313.12299,[M+H]+,60.0,val,Cc1csc2c(N3CCN(c4ncccn4)CC3)ncnc12 +458017,Cc1csc2c(N3CCN(c4ncccn4)CC3)ncnc12,313.12299,[M+H]+,20.0,val,Cc1csc2c(N3CCN(c4ncccn4)CC3)ncnc12 +458018,Cc1csc2c(N3CCN(c4ncccn4)CC3)ncnc12,313.12299,[M+H]+,60.0,val,Cc1csc2c(N3CCN(c4ncccn4)CC3)ncnc12 +458019,Cc1csc2c(N3CCN(c4ncccn4)CC3)ncnc12,313.12299,[M+H]+,45.0,val,Cc1csc2c(N3CCN(c4ncccn4)CC3)ncnc12 +458020,Cc1csc2c(N3CCN(c4ncccn4)CC3)ncnc12,313.12299,[M+H]+,20.0,val,Cc1csc2c(N3CCN(c4ncccn4)CC3)ncnc12 +458021,c1ccc(-n2nnnc2SCCNCc2ccccn2)cc1,313.12299,[M+H]+,20.0,val,c1ccc(-n2nnnc2SCCNCc2ccccn2)cc1 +458022,c1ccc(-n2nnnc2SCCNCc2ccccn2)cc1,313.12299,[M+H]+,20.0,val,c1ccc(-n2nnnc2SCCNCc2ccccn2)cc1 +458023,c1ccc(-n2nnnc2SCCNCc2ccccn2)cc1,313.12299,[M+H]+,30.0,val,c1ccc(-n2nnnc2SCCNCc2ccccn2)cc1 +458024,c1ccc(-n2nnnc2SCCNCc2ccccn2)cc1,313.12299,[M+H]+,60.0,val,c1ccc(-n2nnnc2SCCNCc2ccccn2)cc1 +458025,c1ccc(-n2nnnc2SCCNCc2ccccn2)cc1,313.12299,[M+H]+,15.0,val,c1ccc(-n2nnnc2SCCNCc2ccccn2)cc1 +458026,c1ccc(-n2nnnc2SCCNCc2ccccn2)cc1,313.12299,[M+H]+,20.0,val,c1ccc(-n2nnnc2SCCNCc2ccccn2)cc1 +458027,c1ccc(-n2nnnc2SCCNCc2ccccn2)cc1,313.12299,[M+H]+,60.0,val,c1ccc(-n2nnnc2SCCNCc2ccccn2)cc1 +458028,c1ccc(-n2nnnc2SCCNCc2ccccn2)cc1,313.12299,[M+H]+,20.0,val,c1ccc(-n2nnnc2SCCNCc2ccccn2)cc1 +458029,Cc1nc2ccccn2c1-c1nnc2sc(C(C)(C)C)nn12,313.12299,[M+H]+,20.0,val,Cc1nc2ccccn2c1-c1nnc2sc(C(C)(C)C)nn12 +458030,Cc1nc2ccccn2c1-c1nnc2sc(C(C)(C)C)nn12,313.12299,[M+H]+,20.0,val,Cc1nc2ccccn2c1-c1nnc2sc(C(C)(C)C)nn12 +458031,Cc1nc2ccccn2c1-c1nnc2sc(C(C)(C)C)nn12,313.12299,[M+H]+,60.0,val,Cc1nc2ccccn2c1-c1nnc2sc(C(C)(C)C)nn12 +458032,Cc1nc2ccccn2c1-c1nnc2sc(C(C)(C)C)nn12,313.12299,[M+H]+,20.0,val,Cc1nc2ccccn2c1-c1nnc2sc(C(C)(C)C)nn12 +458033,Cc1nc2ccccn2c1-c1nnc2sc(C(C)(C)C)nn12,313.12299,[M+H]+,60.0,val,Cc1nc2ccccn2c1-c1nnc2sc(C(C)(C)C)nn12 +458034,Cc1nc2ccccn2c1-c1nnc2sc(C(C)(C)C)nn12,313.12299,[M+H]+,20.0,val,Cc1nc2ccccn2c1-c1nnc2sc(C(C)(C)C)nn12 +458035,CSc1ncc(C#N)c(N(C)C2CN(c3ccccn3)C2)n1,313.12299,[M+H]+,20.0,val,CSc1ncc(C#N)c(N(C)C2CN(c3ccccn3)C2)n1 +458036,CSc1ncc(C#N)c(N(C)C2CN(c3ccccn3)C2)n1,313.12299,[M+H]+,20.0,val,CSc1ncc(C#N)c(N(C)C2CN(c3ccccn3)C2)n1 +458037,CSc1ncc(C#N)c(N(C)C2CN(c3ccccn3)C2)n1,313.12299,[M+H]+,60.0,val,CSc1ncc(C#N)c(N(C)C2CN(c3ccccn3)C2)n1 +458038,CSc1ncc(C#N)c(N(C)C2CN(c3ccccn3)C2)n1,313.12299,[M+H]+,30.0,val,CSc1ncc(C#N)c(N(C)C2CN(c3ccccn3)C2)n1 +458039,CSc1ncc(C#N)c(N(C)C2CN(c3ccccn3)C2)n1,313.12299,[M+H]+,20.0,val,CSc1ncc(C#N)c(N(C)C2CN(c3ccccn3)C2)n1 +458040,CSc1ncc(C#N)c(N(C)C2CN(c3ccccn3)C2)n1,313.12299,[M+H]+,60.0,val,CSc1ncc(C#N)c(N(C)C2CN(c3ccccn3)C2)n1 +458041,CSc1ncc(C#N)c(N(C)C2CN(c3ccccn3)C2)n1,313.12299,[M+H]+,30.0,val,CSc1ncc(C#N)c(N(C)C2CN(c3ccccn3)C2)n1 +458042,CSc1ncc(C#N)c(N(C)C2CN(c3ccccn3)C2)n1,313.12299,[M+H]+,20.0,val,CSc1ncc(C#N)c(N(C)C2CN(c3ccccn3)C2)n1 +458043,Cc1cc(=O)oc2cc(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)ccc12,353.08781,[M+FA]-,20.0,val,Cc1cc(=O)oc2cc(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)ccc12 +458044,Cc1cc(=O)oc2cc(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)ccc12,353.08781,[M+FA]-,20.0,val,Cc1cc(=O)oc2cc(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)ccc12 +458045,Cc1cc(=O)oc2cc(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)ccc12,353.08781,[M+FA]-,60.0,val,Cc1cc(=O)oc2cc(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)ccc12 +458046,Cc1cc(=O)oc2cc(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)ccc12,353.08781,[M+FA]-,15.0,val,Cc1cc(=O)oc2cc(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)ccc12 +458047,Cc1cc(=O)oc2cc(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)ccc12,353.08781,[M+FA]-,20.0,val,Cc1cc(=O)oc2cc(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)ccc12 +458048,Cc1cc(=O)oc2cc(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)ccc12,309.09688,[M+H]+,20.0,val,Cc1cc(=O)oc2cc(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)ccc12 +458049,Cc1cc(=O)oc2cc(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)ccc12,309.09688,[M+H]+,20.0,val,Cc1cc(=O)oc2cc(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)ccc12 +458050,Cc1cc(=O)oc2cc(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)ccc12,309.09688,[M+H]+,60.0,val,Cc1cc(=O)oc2cc(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)ccc12 +458051,Cc1cc(=O)oc2cc(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)ccc12,309.09688,[M+H]+,15.0,val,Cc1cc(=O)oc2cc(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)ccc12 +458052,Cc1cc(=O)oc2cc(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)ccc12,309.09688,[M+H]+,20.0,val,Cc1cc(=O)oc2cc(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)ccc12 +458053,O=c1ccc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2o1,339.07216,[M-H]-,20.0,val,O=c1ccc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2o1 +458054,O=c1ccc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2o1,339.07216,[M-H]-,20.0,val,O=c1ccc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2o1 +458055,O=c1ccc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2o1,339.07216,[M-H]-,60.0,val,O=c1ccc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2o1 +458056,O=c1ccc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2o1,339.07216,[M-H]-,30.0,val,O=c1ccc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2o1 +458057,O=c1ccc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2o1,339.07216,[M-H]-,20.0,val,O=c1ccc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2o1 +458058,O=c1ccc2ccc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2o1,339.07216,[M-H]-,20.0,val,O=c1ccc2ccc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2o1 +458059,O=c1ccc2ccc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2o1,339.07216,[M-H]-,20.0,val,O=c1ccc2ccc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2o1 +458060,O=c1ccc2ccc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2o1,339.07216,[M-H]-,60.0,val,O=c1ccc2ccc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2o1 +458061,O=c1ccc2ccc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2o1,339.07216,[M-H]-,30.0,val,O=c1ccc2ccc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2o1 +458062,O=c1ccc2ccc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2o1,339.07216,[M-H]-,20.0,val,O=c1ccc2ccc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2o1 +458063,O=c1ccc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2o1,339.07216,[M-H]-,20.0,val,O=c1ccc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2o1 +458064,O=c1ccc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2o1,339.07216,[M-H]-,20.0,val,O=c1ccc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2o1 +458065,O=c1ccc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2o1,339.07216,[M-H]-,60.0,val,O=c1ccc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2o1 +458066,O=c1ccc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2o1,339.07216,[M-H]-,30.0,val,O=c1ccc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2o1 +458067,O=c1ccc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2o1,339.07216,[M-H]-,20.0,val,O=c1ccc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2o1 +458068,O=c1ccc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2o1,339.07216,[M-H]-,60.0,val,O=c1ccc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2o1 +458069,O=c1ccc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2o1,339.07216,[M-H]-,30.0,val,O=c1ccc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2o1 +458070,O=c1ccc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2o1,339.07216,[M-H]-,20.0,val,O=c1ccc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2o1 +458071,O=c1ccc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2o1,341.08671,[M+H]+,30.0,val,O=c1ccc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2o1 +458072,O=c1ccc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2o1,341.08671,[M+H]+,30.0,val,O=c1ccc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2o1 +458073,O=c1ccc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2o1,341.08671,[M+H]+,20.0,val,O=c1ccc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2o1 +458074,O=c1ccc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2o1,341.08671,[M+H]+,60.0,val,O=c1ccc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2o1 +458075,O=c1ccc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2o1,341.08671,[M+H]+,30.0,val,O=c1ccc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2o1 +458076,O=c1ccc2ccc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2o1,341.08671,[M+H]+,20.0,val,O=c1ccc2ccc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2o1 +458077,O=c1ccc2ccc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2o1,341.08671,[M+H]+,20.0,val,O=c1ccc2ccc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2o1 +458078,O=c1ccc2ccc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2o1,341.08671,[M+H]+,60.0,val,O=c1ccc2ccc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2o1 +458079,O=c1ccc2ccc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2o1,341.08671,[M+H]+,15.0,val,O=c1ccc2ccc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2o1 +458080,O=c1ccc2ccc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2o1,341.08671,[M+H]+,20.0,val,O=c1ccc2ccc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2o1 +458081,O=c1ccc2cc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2o1,339.07216,[M-H]-,20.0,val,O=c1ccc2cc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2o1 +458082,O=c1ccc2cc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2o1,339.07216,[M-H]-,20.0,val,O=c1ccc2cc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2o1 +458083,O=c1ccc2cc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2o1,339.07216,[M-H]-,60.0,val,O=c1ccc2cc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2o1 +458084,O=c1ccc2cc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2o1,339.07216,[M-H]-,30.0,val,O=c1ccc2cc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2o1 +458085,O=c1ccc2cc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2o1,339.07216,[M-H]-,20.0,val,O=c1ccc2cc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2o1 +458086,O=c1ccc2cc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2o1,339.07216,[M-H]-,30.0,val,O=c1ccc2cc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2o1 +458087,O=c1ccc2cc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2o1,339.07216,[M-H]-,60.0,val,O=c1ccc2cc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2o1 +458088,O=c1ccc2cc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2o1,339.07216,[M-H]-,20.0,val,O=c1ccc2cc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2o1 +458089,O=c1ccc2cc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2o1,341.08671,[M+H]+,20.0,val,O=c1ccc2cc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2o1 +458090,O=c1ccc2cc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2o1,341.08671,[M+H]+,20.0,val,O=c1ccc2cc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2o1 +458091,O=c1ccc2cc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2o1,341.08671,[M+H]+,60.0,val,O=c1ccc2cc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2o1 +458092,O=c1ccc2cc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2o1,341.08671,[M+H]+,30.0,val,O=c1ccc2cc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2o1 +458093,O=c1ccc2cc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2o1,341.08671,[M+H]+,20.0,val,O=c1ccc2cc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2o1 +458094,O=c1ccc2cc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2o1,341.08671,[M+H]+,45.0,val,O=c1ccc2cc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2o1 +458095,O=c1ccc2cc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2o1,341.08671,[M+H]+,20.0,val,O=c1ccc2cc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2o1 +458096,O=c1ccc2cc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2o1,341.08671,[M+H]+,60.0,val,O=c1ccc2cc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2o1 +458097,Cn1cc(CCNC(=O)c2c(C3CC3)ncc(Br)c2)cn1,347.0513,[M-H]-,30.0,val,Cn1cc(CCNC(=O)c2cc(Br)cnc2C2CC2)cn1 +458098,Cn1cc(CCNC(=O)c2c(C3CC3)ncc(Br)c2)cn1,347.0513,[M-H]-,60.0,val,Cn1cc(CCNC(=O)c2cc(Br)cnc2C2CC2)cn1 +458099,Cn1cc(CCNC(=O)c2c(C3CC3)ncc(Br)c2)cn1,347.0513,[M-H]-,30.0,val,Cn1cc(CCNC(=O)c2cc(Br)cnc2C2CC2)cn1 +458100,O=C(NCCN1CCCC1)c1cc2nccnc2c(Br)c1,349.06585,[M+H]+,20.0,val,O=C(NCCN1CCCC1)c1cc(Br)c2nccnc2c1 +458101,O=C(NCCN1CCCC1)c1cc2nccnc2c(Br)c1,349.06585,[M+H]+,20.0,val,O=C(NCCN1CCCC1)c1cc(Br)c2nccnc2c1 +458102,O=C(NCCN1CCCC1)c1cc2nccnc2c(Br)c1,349.06585,[M+H]+,60.0,val,O=C(NCCN1CCCC1)c1cc(Br)c2nccnc2c1 +458103,O=C(NCCN1CCCC1)c1cc2nccnc2c(Br)c1,349.06585,[M+H]+,30.0,val,O=C(NCCN1CCCC1)c1cc(Br)c2nccnc2c1 +458104,O=C(NCCN1CCCC1)c1cc2nccnc2c(Br)c1,349.06585,[M+H]+,20.0,val,O=C(NCCN1CCCC1)c1cc(Br)c2nccnc2c1 +458105,O=C(NCCN1CCCC1)c1cc2nccnc2c(Br)c1,349.06585,[M+H]+,60.0,val,O=C(NCCN1CCCC1)c1cc(Br)c2nccnc2c1 +458106,O=C(NCCN1CCCC1)c1cc2nccnc2c(Br)c1,349.06585,[M+H]+,30.0,val,O=C(NCCN1CCCC1)c1cc(Br)c2nccnc2c1 +458107,O=C(NCCN1CCCC1)c1cc2nccnc2c(Br)c1,349.06585,[M+H]+,20.0,val,O=C(NCCN1CCCC1)c1cc(Br)c2nccnc2c1 +458108,Cc1c(C(=O)N2CCCC2c2nncn2C)cc(Br)cc1,349.06585,[M+H]+,20.0,val,Cc1ccc(Br)cc1C(=O)N1CCCC1c1nncn1C +458109,Cc1c(C(=O)N2CCCC2c2nncn2C)cc(Br)cc1,349.06585,[M+H]+,20.0,val,Cc1ccc(Br)cc1C(=O)N1CCCC1c1nncn1C +458110,Cc1c(C(=O)N2CCCC2c2nncn2C)cc(Br)cc1,349.06585,[M+H]+,60.0,val,Cc1ccc(Br)cc1C(=O)N1CCCC1c1nncn1C +458111,Cc1c(C(=O)N2CCCC2c2nncn2C)cc(Br)cc1,349.06585,[M+H]+,30.0,val,Cc1ccc(Br)cc1C(=O)N1CCCC1c1nncn1C +458112,Cc1c(C(=O)N2CCCC2c2nncn2C)cc(Br)cc1,349.06585,[M+H]+,20.0,val,Cc1ccc(Br)cc1C(=O)N1CCCC1c1nncn1C +458113,Cn1cc(CCNC(=O)c2c(C3CC3)ncc(Br)c2)cn1,349.06585,[M+H]+,20.0,val,Cn1cc(CCNC(=O)c2cc(Br)cnc2C2CC2)cn1 +458114,Cn1cc(CCNC(=O)c2c(C3CC3)ncc(Br)c2)cn1,349.06585,[M+H]+,20.0,val,Cn1cc(CCNC(=O)c2cc(Br)cnc2C2CC2)cn1 +458115,Cn1cc(CCNC(=O)c2c(C3CC3)ncc(Br)c2)cn1,349.06585,[M+H]+,60.0,val,Cn1cc(CCNC(=O)c2cc(Br)cnc2C2CC2)cn1 +458116,Cn1cc(CCNC(=O)c2c(C3CC3)ncc(Br)c2)cn1,349.06585,[M+H]+,30.0,val,Cn1cc(CCNC(=O)c2cc(Br)cnc2C2CC2)cn1 +458117,Cn1cc(CCNC(=O)c2c(C3CC3)ncc(Br)c2)cn1,349.06585,[M+H]+,20.0,val,Cn1cc(CCNC(=O)c2cc(Br)cnc2C2CC2)cn1 +458118,O=C(NC1CN2CCC1CC2)c1c2nc[nH]c2cc(Br)c1,347.0513,[M-H]-,20.0,val,O=C(NC1CN2CCC1CC2)c1cc(Br)cc2[nH]cnc12 +458119,O=C(NC1CN2CCC1CC2)c1c2nc[nH]c2cc(Br)c1,347.0513,[M-H]-,20.0,val,O=C(NC1CN2CCC1CC2)c1cc(Br)cc2[nH]cnc12 +458120,O=C(NC1CN2CCC1CC2)c1c2nc[nH]c2cc(Br)c1,347.0513,[M-H]-,60.0,val,O=C(NC1CN2CCC1CC2)c1cc(Br)cc2[nH]cnc12 +458121,O=C(NC1CN2CCC1CC2)c1c2nc[nH]c2cc(Br)c1,347.0513,[M-H]-,60.0,val,O=C(NC1CN2CCC1CC2)c1cc(Br)cc2[nH]cnc12 +458122,O=C(NC1CN2CCC1CC2)c1c2nc[nH]c2cc(Br)c1,349.06585,[M+H]+,20.0,val,O=C(NC1CN2CCC1CC2)c1cc(Br)cc2[nH]cnc12 +458123,O=C(NC1CN2CCC1CC2)c1c2nc[nH]c2cc(Br)c1,349.06585,[M+H]+,20.0,val,O=C(NC1CN2CCC1CC2)c1cc(Br)cc2[nH]cnc12 +458124,O=C(NC1CN2CCC1CC2)c1c2nc[nH]c2cc(Br)c1,349.06585,[M+H]+,60.0,val,O=C(NC1CN2CCC1CC2)c1cc(Br)cc2[nH]cnc12 +458125,O=C(NC1CN2CCC1CC2)c1c2nc[nH]c2cc(Br)c1,349.06585,[M+H]+,20.0,val,O=C(NC1CN2CCC1CC2)c1cc(Br)cc2[nH]cnc12 +458126,O=C(NC1CN2CCC1CC2)c1c2nc[nH]c2cc(Br)c1,349.06585,[M+H]+,60.0,val,O=C(NC1CN2CCC1CC2)c1cc(Br)cc2[nH]cnc12 +458127,O=C(NC1CN2CCC1CC2)c1cc(Br)cc2[nH]cnc12,347.0513,[M-H]-,20.0,val,O=C(NC1CN2CCC1CC2)c1cc(Br)cc2[nH]cnc12 +458128,O=C(NC1CN2CCC1CC2)c1cc(Br)cc2[nH]cnc12,347.0513,[M-H]-,20.0,val,O=C(NC1CN2CCC1CC2)c1cc(Br)cc2[nH]cnc12 +458129,O=C(NC1CN2CCC1CC2)c1cc(Br)cc2[nH]cnc12,347.0513,[M-H]-,75.0,val,O=C(NC1CN2CCC1CC2)c1cc(Br)cc2[nH]cnc12 +458130,O=C(NC1CN2CCC1CC2)c1cc(Br)cc2[nH]cnc12,347.0513,[M-H]-,60.0,val,O=C(NC1CN2CCC1CC2)c1cc(Br)cc2[nH]cnc12 +458131,O=C(NC1CN2CCC1CC2)c1cc(Br)cc2[nH]cnc12,347.0513,[M-H]-,20.0,val,O=C(NC1CN2CCC1CC2)c1cc(Br)cc2[nH]cnc12 +458132,O=C(NC1CN2CCC1CC2)c1cc(Br)cc2[nH]cnc12,347.0513,[M-H]-,75.0,val,O=C(NC1CN2CCC1CC2)c1cc(Br)cc2[nH]cnc12 +458133,O=C(NC1CN2CCC1CC2)c1cc(Br)cc2[nH]cnc12,347.0513,[M-H]-,60.0,val,O=C(NC1CN2CCC1CC2)c1cc(Br)cc2[nH]cnc12 +458134,O=C(NC1CN2CCC1CC2)c1cc(Br)cc2[nH]cnc12,347.0513,[M-H]-,20.0,val,O=C(NC1CN2CCC1CC2)c1cc(Br)cc2[nH]cnc12 +458135,O=C(NCc1ccccc1)N1CC(Cn2cc(Br)cn2)C1,393.05678,[M+FA]-,60.0,val,O=C(NCc1ccccc1)N1CC(Cn2cc(Br)cn2)C1 +458136,O=C(NCc1ccccc1)N1CC(Cn2cc(Br)cn2)C1,393.05678,[M+FA]-,15.0,val,O=C(NCc1ccccc1)N1CC(Cn2cc(Br)cn2)C1 +458137,O=C(NCc1ccccc1)N1CC(Cn2cc(Br)cn2)C1,393.05678,[M+FA]-,20.0,val,O=C(NCc1ccccc1)N1CC(Cn2cc(Br)cn2)C1 +458138,Cc1ncnc(N2CCC(Oc3ccncc3Br)C2)c1C,349.06585,[M+H]+,20.0,val,Cc1ncnc(N2CCC(Oc3ccncc3Br)C2)c1C +458139,Cc1ncnc(N2CCC(Oc3ccncc3Br)C2)c1C,349.06585,[M+H]+,20.0,val,Cc1ncnc(N2CCC(Oc3ccncc3Br)C2)c1C +458140,Cc1ncnc(N2CCC(Oc3ccncc3Br)C2)c1C,349.06585,[M+H]+,30.0,val,Cc1ncnc(N2CCC(Oc3ccncc3Br)C2)c1C +458141,Cc1ncnc(N2CCC(Oc3ccncc3Br)C2)c1C,349.06585,[M+H]+,60.0,val,Cc1ncnc(N2CCC(Oc3ccncc3Br)C2)c1C +458142,Cc1ncnc(N2CCC(Oc3ccncc3Br)C2)c1C,349.06585,[M+H]+,20.0,val,Cc1ncnc(N2CCC(Oc3ccncc3Br)C2)c1C +458143,Cc1ncnc(N2CCC(Oc3ccncc3Br)C2)c1C,349.06585,[M+H]+,45.0,val,Cc1ncnc(N2CCC(Oc3ccncc3Br)C2)c1C +458144,Cc1ncnc(N2CCC(Oc3ccncc3Br)C2)c1C,349.06585,[M+H]+,60.0,val,Cc1ncnc(N2CCC(Oc3ccncc3Br)C2)c1C +458145,Cc1ncnc(N2CCC(Oc3ccncc3Br)C2)c1C,349.06585,[M+H]+,20.0,val,Cc1ncnc(N2CCC(Oc3ccncc3Br)C2)c1C +458146,Cc1ncnc(N2CCC(Oc3ccncc3Br)C2)c1C,349.06585,[M+H]+,45.0,val,Cc1ncnc(N2CCC(Oc3ccncc3Br)C2)c1C +458147,O=C(NC1CN2CCC1CC2)c1cc(Br)cc2[nH]cnc12,349.06585,[M+H]+,20.0,val,O=C(NC1CN2CCC1CC2)c1cc(Br)cc2[nH]cnc12 +458148,O=C(NC1CN2CCC1CC2)c1cc(Br)cc2[nH]cnc12,349.06585,[M+H]+,20.0,val,O=C(NC1CN2CCC1CC2)c1cc(Br)cc2[nH]cnc12 +458149,O=C(NC1CN2CCC1CC2)c1cc(Br)cc2[nH]cnc12,349.06585,[M+H]+,60.0,val,O=C(NC1CN2CCC1CC2)c1cc(Br)cc2[nH]cnc12 +458150,O=C(NC1CN2CCC1CC2)c1cc(Br)cc2[nH]cnc12,349.06585,[M+H]+,15.0,val,O=C(NC1CN2CCC1CC2)c1cc(Br)cc2[nH]cnc12 +458151,O=C(NC1CN2CCC1CC2)c1cc(Br)cc2[nH]cnc12,349.06585,[M+H]+,20.0,val,O=C(NC1CN2CCC1CC2)c1cc(Br)cc2[nH]cnc12 +458152,CCc1cnc(N2CCC(Oc3ccncc3Br)C2)nc1,349.06585,[M+H]+,20.0,val,CCc1cnc(N2CCC(Oc3ccncc3Br)C2)nc1 +458153,CCc1cnc(N2CCC(Oc3ccncc3Br)C2)nc1,349.06585,[M+H]+,20.0,val,CCc1cnc(N2CCC(Oc3ccncc3Br)C2)nc1 +458154,CCc1cnc(N2CCC(Oc3ccncc3Br)C2)nc1,349.06585,[M+H]+,30.0,val,CCc1cnc(N2CCC(Oc3ccncc3Br)C2)nc1 +458155,CCc1cnc(N2CCC(Oc3ccncc3Br)C2)nc1,349.06585,[M+H]+,60.0,val,CCc1cnc(N2CCC(Oc3ccncc3Br)C2)nc1 +458156,CCc1cnc(N2CCC(Oc3ccncc3Br)C2)nc1,349.06585,[M+H]+,20.0,val,CCc1cnc(N2CCC(Oc3ccncc3Br)C2)nc1 +458157,CCc1cnc(N2CCC(Oc3ccncc3Br)C2)nc1,349.06585,[M+H]+,45.0,val,CCc1cnc(N2CCC(Oc3ccncc3Br)C2)nc1 +458158,CCc1cnc(N2CCC(Oc3ccncc3Br)C2)nc1,349.06585,[M+H]+,60.0,val,CCc1cnc(N2CCC(Oc3ccncc3Br)C2)nc1 +458159,CCc1cnc(N2CCC(Oc3ccncc3Br)C2)nc1,349.06585,[M+H]+,20.0,val,CCc1cnc(N2CCC(Oc3ccncc3Br)C2)nc1 +458160,O=C(NCc1ccccc1)N1CC(Cn2cc(Br)cn2)C1,349.06585,[M+H]+,30.0,val,O=C(NCc1ccccc1)N1CC(Cn2cc(Br)cn2)C1 +458161,O=C(NCc1ccccc1)N1CC(Cn2cc(Br)cn2)C1,349.06585,[M+H]+,30.0,val,O=C(NCc1ccccc1)N1CC(Cn2cc(Br)cn2)C1 +458162,O=C(NCc1ccccc1)N1CC(Cn2cc(Br)cn2)C1,349.06585,[M+H]+,20.0,val,O=C(NCc1ccccc1)N1CC(Cn2cc(Br)cn2)C1 +458163,O=C(NCc1ccccc1)N1CC(Cn2cc(Br)cn2)C1,349.06585,[M+H]+,60.0,val,O=C(NCc1ccccc1)N1CC(Cn2cc(Br)cn2)C1 +458164,O=C(NCc1ccccc1)N1CC(Cn2cc(Br)cn2)C1,349.06585,[M+H]+,30.0,val,O=C(NCc1ccccc1)N1CC(Cn2cc(Br)cn2)C1 +458165,O=C(Cc1c[nH]c2c1ccc(Cl)c2)NCC1CCOC1,291.09058,[M-H]-,20.0,val,O=C(Cc1c[nH]c2cc(Cl)ccc12)NCC1CCOC1 +458166,O=C(Cc1c[nH]c2c1ccc(Cl)c2)NCC1CCOC1,291.09058,[M-H]-,20.0,val,O=C(Cc1c[nH]c2cc(Cl)ccc12)NCC1CCOC1 +458167,O=C(Cc1c[nH]c2c1ccc(Cl)c2)NCC1CCOC1,291.09058,[M-H]-,60.0,val,O=C(Cc1c[nH]c2cc(Cl)ccc12)NCC1CCOC1 +458168,O=C(Cc1c[nH]c2c1ccc(Cl)c2)NCC1CCOC1,291.09058,[M-H]-,20.0,val,O=C(Cc1c[nH]c2cc(Cl)ccc12)NCC1CCOC1 +458169,O=C(Cc1c[nH]c2c1ccc(Cl)c2)NCC1CCOC1,291.09058,[M-H]-,45.0,val,O=C(Cc1c[nH]c2cc(Cl)ccc12)NCC1CCOC1 +458170,O=C(Cc1c[nH]c2c1ccc(Cl)c2)NCC1CCOC1,293.10513,[M+H]+,20.0,val,O=C(Cc1c[nH]c2cc(Cl)ccc12)NCC1CCOC1 +458171,O=C(Cc1c[nH]c2c1ccc(Cl)c2)NCC1CCOC1,293.10513,[M+H]+,20.0,val,O=C(Cc1c[nH]c2cc(Cl)ccc12)NCC1CCOC1 +458172,O=C(Cc1c[nH]c2c1ccc(Cl)c2)NCC1CCOC1,293.10513,[M+H]+,60.0,val,O=C(Cc1c[nH]c2cc(Cl)ccc12)NCC1CCOC1 +458173,O=C(Cc1c[nH]c2c1ccc(Cl)c2)NCC1CCOC1,293.10513,[M+H]+,30.0,val,O=C(Cc1c[nH]c2cc(Cl)ccc12)NCC1CCOC1 +458174,O=C(Cc1c[nH]c2c1ccc(Cl)c2)NCC1CCOC1,293.10513,[M+H]+,20.0,val,O=C(Cc1c[nH]c2cc(Cl)ccc12)NCC1CCOC1 +458175,CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1ccnc1,327.06726,[M+Cl]-,20.0,val,CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1ccnc1 +458176,CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1ccnc1,327.06726,[M+Cl]-,20.0,val,CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1ccnc1 +458177,CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1ccnc1,327.06726,[M+Cl]-,60.0,val,CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1ccnc1 +458178,CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1ccnc1,327.06726,[M+Cl]-,15.0,val,CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1ccnc1 +458179,CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1ccnc1,327.06726,[M+Cl]-,20.0,val,CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1ccnc1 +458180,CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1ccnc1,257.08401,[M+H-2H2O]+,20.0,val,CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1ccnc1 +458181,CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1ccnc1,257.08401,[M+H-2H2O]+,20.0,val,CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1ccnc1 +458182,CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1ccnc1,257.08401,[M+H-2H2O]+,60.0,val,CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1ccnc1 +458183,CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1ccnc1,257.08401,[M+H-2H2O]+,15.0,val,CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1ccnc1 +458184,CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1ccnc1,257.08401,[M+H-2H2O]+,20.0,val,CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1ccnc1 +458185,CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1ccnc1,293.10513,[M+H]+,20.0,val,CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1ccnc1 +458186,CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1ccnc1,293.10513,[M+H]+,20.0,val,CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1ccnc1 +458187,CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1ccnc1,293.10513,[M+H]+,60.0,val,CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1ccnc1 +458188,CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1ccnc1,293.10513,[M+H]+,30.0,val,CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1ccnc1 +458189,CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1ccnc1,293.10513,[M+H]+,20.0,val,CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1ccnc1 +458190,CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1ccnc1,293.10513,[M+H]+,60.0,val,CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1ccnc1 +458191,CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1ccnc1,293.10513,[M+H]+,30.0,val,CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1ccnc1 +458192,CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1ccnc1,293.10513,[M+H]+,20.0,val,CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1ccnc1 +458193,Fc1ccc(OCC2CCN(c3nc(C4CC4)ns3)C2)nc1,321.11799,[M+H]+,20.0,val,Fc1ccc(OCC2CCN(c3nc(C4CC4)ns3)C2)nc1 +458194,Fc1ccc(OCC2CCN(c3nc(C4CC4)ns3)C2)nc1,321.11799,[M+H]+,20.0,val,Fc1ccc(OCC2CCN(c3nc(C4CC4)ns3)C2)nc1 +458195,Fc1ccc(OCC2CCN(c3nc(C4CC4)ns3)C2)nc1,321.11799,[M+H]+,45.0,val,Fc1ccc(OCC2CCN(c3nc(C4CC4)ns3)C2)nc1 +458196,Fc1ccc(OCC2CCN(c3nc(C4CC4)ns3)C2)nc1,321.11799,[M+H]+,60.0,val,Fc1ccc(OCC2CCN(c3nc(C4CC4)ns3)C2)nc1 +458197,Fc1ccc(OCC2CCN(c3nc(C4CC4)ns3)C2)nc1,321.11799,[M+H]+,20.0,val,Fc1ccc(OCC2CCN(c3nc(C4CC4)ns3)C2)nc1 +458198,Fc1ccc(OCC2CCN(c3nc(C4CC4)ns3)C2)nc1,321.11799,[M+H]+,45.0,val,Fc1ccc(OCC2CCN(c3nc(C4CC4)ns3)C2)nc1 +458199,Fc1ccc(OCC2CCN(c3nc(C4CC4)ns3)C2)nc1,321.11799,[M+H]+,60.0,val,Fc1ccc(OCC2CCN(c3nc(C4CC4)ns3)C2)nc1 +458200,Fc1ccc(OCC2CCN(c3nc(C4CC4)ns3)C2)nc1,321.11799,[M+H]+,20.0,val,Fc1ccc(OCC2CCN(c3nc(C4CC4)ns3)C2)nc1 +458201,CC(C)(C)NS(=O)(=O)c1cncc(-c2cn3nc(N)nc3c(F)c2)c1,363.1045,[M-H]-,20.0,val,CC(C)(C)NS(=O)(=O)c1cncc(-c2cc(F)c3nc(N)nn3c2)c1 +458202,CC(C)(C)NS(=O)(=O)c1cncc(-c2cn3nc(N)nc3c(F)c2)c1,363.1045,[M-H]-,20.0,val,CC(C)(C)NS(=O)(=O)c1cncc(-c2cc(F)c3nc(N)nn3c2)c1 +458203,CC(C)(C)NS(=O)(=O)c1cncc(-c2cn3nc(N)nc3c(F)c2)c1,363.1045,[M-H]-,60.0,val,CC(C)(C)NS(=O)(=O)c1cncc(-c2cc(F)c3nc(N)nn3c2)c1 +458204,CC(C)(C)NS(=O)(=O)c1cncc(-c2cn3nc(N)nc3c(F)c2)c1,363.1045,[M-H]-,20.0,val,CC(C)(C)NS(=O)(=O)c1cncc(-c2cc(F)c3nc(N)nn3c2)c1 +458205,CC(C)(C)NS(=O)(=O)c1cncc(-c2cn3nc(N)nc3c(F)c2)c1,363.1045,[M-H]-,45.0,val,CC(C)(C)NS(=O)(=O)c1cncc(-c2cc(F)c3nc(N)nn3c2)c1 +458206,CC(C)(C)NS(=O)(=O)c1cncc(-c2cn3nc(N)nc3c(F)c2)c1,363.1045,[M-H]-,60.0,val,CC(C)(C)NS(=O)(=O)c1cncc(-c2cc(F)c3nc(N)nn3c2)c1 +458207,CC(C)(C)NS(=O)(=O)c1cncc(-c2cn3nc(N)nc3c(F)c2)c1,363.1045,[M-H]-,20.0,val,CC(C)(C)NS(=O)(=O)c1cncc(-c2cc(F)c3nc(N)nn3c2)c1 +458208,CC(C)(C)NS(=O)(=O)c1cncc(-c2cn3nc(N)nc3c(F)c2)c1,363.1045,[M-H]-,45.0,val,CC(C)(C)NS(=O)(=O)c1cncc(-c2cc(F)c3nc(N)nn3c2)c1 +458209,CC(C)(C)NS(=O)(=O)c1cncc(-c2cn3nc(N)nc3c(F)c2)c1,399.08117,[M+Cl]-,20.0,val,CC(C)(C)NS(=O)(=O)c1cncc(-c2cc(F)c3nc(N)nn3c2)c1 +458210,CC(C)(C)NS(=O)(=O)c1cncc(-c2cn3nc(N)nc3c(F)c2)c1,399.08117,[M+Cl]-,20.0,val,CC(C)(C)NS(=O)(=O)c1cncc(-c2cc(F)c3nc(N)nn3c2)c1 +458211,CC(C)(C)NS(=O)(=O)c1cncc(-c2cn3nc(N)nc3c(F)c2)c1,399.08117,[M+Cl]-,60.0,val,CC(C)(C)NS(=O)(=O)c1cncc(-c2cc(F)c3nc(N)nn3c2)c1 +458212,CC(C)(C)NS(=O)(=O)c1cncc(-c2cn3nc(N)nc3c(F)c2)c1,399.08117,[M+Cl]-,15.0,val,CC(C)(C)NS(=O)(=O)c1cncc(-c2cc(F)c3nc(N)nn3c2)c1 +458213,CC(C)(C)NS(=O)(=O)c1cncc(-c2cn3nc(N)nc3c(F)c2)c1,399.08117,[M+Cl]-,20.0,val,CC(C)(C)NS(=O)(=O)c1cncc(-c2cc(F)c3nc(N)nn3c2)c1 +458214,CC(C)(C)NS(=O)(=O)c1cncc(-c2cn3nc(N)nc3c(F)c2)c1,365.11905,[M+H]+,45.0,val,CC(C)(C)NS(=O)(=O)c1cncc(-c2cc(F)c3nc(N)nn3c2)c1 +458215,CC(C)(C)NS(=O)(=O)c1cncc(-c2cn3nc(N)nc3c(F)c2)c1,365.11905,[M+H]+,45.0,val,CC(C)(C)NS(=O)(=O)c1cncc(-c2cc(F)c3nc(N)nn3c2)c1 +458216,CC(C)(C)NS(=O)(=O)c1cncc(-c2cn3nc(N)nc3c(F)c2)c1,365.11905,[M+H]+,20.0,val,CC(C)(C)NS(=O)(=O)c1cncc(-c2cc(F)c3nc(N)nn3c2)c1 +458217,CC(C)(C)NS(=O)(=O)c1cncc(-c2cn3nc(N)nc3c(F)c2)c1,365.11905,[M+H]+,60.0,val,CC(C)(C)NS(=O)(=O)c1cncc(-c2cc(F)c3nc(N)nn3c2)c1 +458218,CC(C)(C)NS(=O)(=O)c1cncc(-c2cn3nc(N)nc3c(F)c2)c1,365.11905,[M+H]+,45.0,val,CC(C)(C)NS(=O)(=O)c1cncc(-c2cc(F)c3nc(N)nn3c2)c1 +458219,Cc1ccccc1NC(=O)Cn1ccnc1C1CC1,254.12989,[M-H]-,20.0,val,Cc1ccccc1NC(=O)Cn1ccnc1C1CC1 +458220,Cc1ccccc1NC(=O)Cn1ccnc1C1CC1,254.12989,[M-H]-,20.0,val,Cc1ccccc1NC(=O)Cn1ccnc1C1CC1 +458221,Cc1ccccc1NC(=O)Cn1ccnc1C1CC1,254.12989,[M-H]-,60.0,val,Cc1ccccc1NC(=O)Cn1ccnc1C1CC1 +458222,Cc1ccccc1NC(=O)Cn1ccnc1C1CC1,254.12989,[M-H]-,30.0,val,Cc1ccccc1NC(=O)Cn1ccnc1C1CC1 +458223,Cc1ccccc1NC(=O)Cn1ccnc1C1CC1,254.12989,[M-H]-,20.0,val,Cc1ccccc1NC(=O)Cn1ccnc1C1CC1 +458224,O=C(Nc1cccc2ccccc12)NC1CCNC1,254.12989,[M-H]-,20.0,val,O=C(Nc1cccc2ccccc12)NC1CCNC1 +458225,O=C(Nc1cccc2ccccc12)NC1CCNC1,254.12989,[M-H]-,20.0,val,O=C(Nc1cccc2ccccc12)NC1CCNC1 +458226,O=C(Nc1cccc2ccccc12)NC1CCNC1,254.12989,[M-H]-,20.0,val,O=C(Nc1cccc2ccccc12)NC1CCNC1 +458227,O=C(Nc1cccc2ccccc12)NC1CCNC1,300.13536,[M+FA]-,20.0,val,O=C(Nc1cccc2ccccc12)NC1CCNC1 +458228,O=C(Nc1cccc2ccccc12)NC1CCNC1,300.13536,[M+FA]-,20.0,val,O=C(Nc1cccc2ccccc12)NC1CCNC1 +458229,O=C(Nc1cccc2ccccc12)NC1CCNC1,300.13536,[M+FA]-,60.0,val,O=C(Nc1cccc2ccccc12)NC1CCNC1 +458230,O=C(Nc1cccc2ccccc12)NC1CCNC1,300.13536,[M+FA]-,15.0,val,O=C(Nc1cccc2ccccc12)NC1CCNC1 +458231,O=C(Nc1cccc2ccccc12)NC1CCNC1,300.13536,[M+FA]-,20.0,val,O=C(Nc1cccc2ccccc12)NC1CCNC1 +458232,O=C(Nc1cc2ccccc2nc1)NC1CCCC1,254.12989,[M-H]-,15.0,val,O=C(Nc1cnc2ccccc2c1)NC1CCCC1 +458233,O=C(Nc1cc2ccccc2nc1)NC1CCCC1,254.12989,[M-H]-,15.0,val,O=C(Nc1cnc2ccccc2c1)NC1CCCC1 +458234,O=C(Nc1cc2ccccc2nc1)NC1CCCC1,254.12989,[M-H]-,20.0,val,O=C(Nc1cnc2ccccc2c1)NC1CCCC1 +458235,O=C(Nc1cc2ccccc2nc1)NC1CCCC1,254.12989,[M-H]-,60.0,val,O=C(Nc1cnc2ccccc2c1)NC1CCCC1 +458236,O=C(Nc1cc2ccccc2nc1)NC1CCCC1,254.12989,[M-H]-,15.0,val,O=C(Nc1cnc2ccccc2c1)NC1CCCC1 +458237,Cc1nc2c(cc(NC(=O)C3CC4CC4C3)cc2)[nH]1,254.12989,[M-H]-,20.0,val,Cc1nc2ccc(NC(=O)C3CC4CC4C3)cc2[nH]1 +458238,Cc1nc2c(cc(NC(=O)C3CC4CC4C3)cc2)[nH]1,254.12989,[M-H]-,20.0,val,Cc1nc2ccc(NC(=O)C3CC4CC4C3)cc2[nH]1 +458239,Cc1nc2c(cc(NC(=O)C3CC4CC4C3)cc2)[nH]1,254.12989,[M-H]-,60.0,val,Cc1nc2ccc(NC(=O)C3CC4CC4C3)cc2[nH]1 +458240,Cc1nc2c(cc(NC(=O)C3CC4CC4C3)cc2)[nH]1,254.12989,[M-H]-,20.0,val,Cc1nc2ccc(NC(=O)C3CC4CC4C3)cc2[nH]1 +458241,Cc1nc2c(cc(NC(=O)C3CC4CC4C3)cc2)[nH]1,254.12989,[M-H]-,45.0,val,Cc1nc2ccc(NC(=O)C3CC4CC4C3)cc2[nH]1 +458242,O=C(Nc1cc2ccccc2nc1)NC1CCCC1,256.14444,[M+H]+,20.0,val,O=C(Nc1cnc2ccccc2c1)NC1CCCC1 +458243,O=C(Nc1cc2ccccc2nc1)NC1CCCC1,256.14444,[M+H]+,20.0,val,O=C(Nc1cnc2ccccc2c1)NC1CCCC1 +458244,O=C(Nc1cc2ccccc2nc1)NC1CCCC1,256.14444,[M+H]+,60.0,val,O=C(Nc1cnc2ccccc2c1)NC1CCCC1 +458245,O=C(Nc1cc2ccccc2nc1)NC1CCCC1,256.14444,[M+H]+,30.0,val,O=C(Nc1cnc2ccccc2c1)NC1CCCC1 +458246,O=C(Nc1cc2ccccc2nc1)NC1CCCC1,256.14444,[M+H]+,20.0,val,O=C(Nc1cnc2ccccc2c1)NC1CCCC1 +458247,O=C(Nc1cc2ccccc2nc1)NC1CCCC1,256.14444,[M+H]+,60.0,val,O=C(Nc1cnc2ccccc2c1)NC1CCCC1 +458248,O=C(Nc1cc2ccccc2nc1)NC1CCCC1,256.14444,[M+H]+,30.0,val,O=C(Nc1cnc2ccccc2c1)NC1CCCC1 +458249,O=C(Nc1cc2ccccc2nc1)NC1CCCC1,256.14444,[M+H]+,20.0,val,O=C(Nc1cnc2ccccc2c1)NC1CCCC1 +458250,O=C(NC1CCNCC1)c1c2ncccc2ccc1,256.14444,[M+H]+,20.0,val,O=C(NC1CCNCC1)c1cccc2cccnc12 +458251,O=C(NC1CCNCC1)c1c2ncccc2ccc1,256.14444,[M+H]+,20.0,val,O=C(NC1CCNCC1)c1cccc2cccnc12 +458252,O=C(NC1CCNCC1)c1c2ncccc2ccc1,256.14444,[M+H]+,60.0,val,O=C(NC1CCNCC1)c1cccc2cccnc12 +458253,O=C(NC1CCNCC1)c1c2ncccc2ccc1,256.14444,[M+H]+,30.0,val,O=C(NC1CCNCC1)c1cccc2cccnc12 +458254,O=C(NC1CCNCC1)c1c2ncccc2ccc1,256.14444,[M+H]+,20.0,val,O=C(NC1CCNCC1)c1cccc2cccnc12 +458255,CNC(=O)c1cc(NCc2ccncc2)c(C)cc1,256.14444,[M+H]+,20.0,val,CNC(=O)c1ccc(C)c(NCc2ccncc2)c1 +458256,CNC(=O)c1cc(NCc2ccncc2)c(C)cc1,256.14444,[M+H]+,20.0,val,CNC(=O)c1ccc(C)c(NCc2ccncc2)c1 +458257,CNC(=O)c1cc(NCc2ccncc2)c(C)cc1,256.14444,[M+H]+,60.0,val,CNC(=O)c1ccc(C)c(NCc2ccncc2)c1 +458258,CNC(=O)c1cc(NCc2ccncc2)c(C)cc1,256.14444,[M+H]+,15.0,val,CNC(=O)c1ccc(C)c(NCc2ccncc2)c1 +458259,CNC(=O)c1cc(NCc2ccncc2)c(C)cc1,256.14444,[M+H]+,20.0,val,CNC(=O)c1ccc(C)c(NCc2ccncc2)c1 +458260,Cc1n[nH]c(C)c1NC(=O)c1cc2c(cc1)CCC2,256.14444,[M+H]+,20.0,val,Cc1n[nH]c(C)c1NC(=O)c1ccc2c(c1)CCC2 +458261,Cc1n[nH]c(C)c1NC(=O)c1cc2c(cc1)CCC2,256.14444,[M+H]+,20.0,val,Cc1n[nH]c(C)c1NC(=O)c1ccc2c(c1)CCC2 +458262,Cc1n[nH]c(C)c1NC(=O)c1cc2c(cc1)CCC2,256.14444,[M+H]+,60.0,val,Cc1n[nH]c(C)c1NC(=O)c1ccc2c(c1)CCC2 +458263,Cc1n[nH]c(C)c1NC(=O)c1cc2c(cc1)CCC2,256.14444,[M+H]+,20.0,val,Cc1n[nH]c(C)c1NC(=O)c1ccc2c(c1)CCC2 +458264,Cc1n[nH]c(C)c1NC(=O)c1cc2c(cc1)CCC2,256.14444,[M+H]+,45.0,val,Cc1n[nH]c(C)c1NC(=O)c1ccc2c(c1)CCC2 +458265,Cc1n[nH]c(C)c1NC(=O)c1cc2c(cc1)CCC2,256.14444,[M+H]+,60.0,val,Cc1n[nH]c(C)c1NC(=O)c1ccc2c(c1)CCC2 +458266,Cc1n[nH]c(C)c1NC(=O)c1cc2c(cc1)CCC2,256.14444,[M+H]+,20.0,val,Cc1n[nH]c(C)c1NC(=O)c1ccc2c(c1)CCC2 +458267,Cc1n[nH]c(C)c1NC(=O)c1cc2c(cc1)CCC2,256.14444,[M+H]+,45.0,val,Cc1n[nH]c(C)c1NC(=O)c1ccc2c(c1)CCC2 +458268,CN(C)C(=O)c1ccc(NCc2ccncc2)cc1,256.14444,[M+H]+,20.0,val,CN(C)C(=O)c1ccc(NCc2ccncc2)cc1 +458269,CN(C)C(=O)c1ccc(NCc2ccncc2)cc1,256.14444,[M+H]+,20.0,val,CN(C)C(=O)c1ccc(NCc2ccncc2)cc1 +458270,CN(C)C(=O)c1ccc(NCc2ccncc2)cc1,256.14444,[M+H]+,60.0,val,CN(C)C(=O)c1ccc(NCc2ccncc2)cc1 +458271,CN(C)C(=O)c1ccc(NCc2ccncc2)cc1,256.14444,[M+H]+,30.0,val,CN(C)C(=O)c1ccc(NCc2ccncc2)cc1 +458272,CN(C)C(=O)c1ccc(NCc2ccncc2)cc1,256.14444,[M+H]+,20.0,val,CN(C)C(=O)c1ccc(NCc2ccncc2)cc1 +458273,O=C(Nc1cccc2ccccc12)NC1CCNC1,256.14444,[M+H]+,20.0,val,O=C(Nc1cccc2ccccc12)NC1CCNC1 +458274,O=C(Nc1cccc2ccccc12)NC1CCNC1,256.14444,[M+H]+,20.0,val,O=C(Nc1cccc2ccccc12)NC1CCNC1 +458275,O=C(Nc1cccc2ccccc12)NC1CCNC1,256.14444,[M+H]+,60.0,val,O=C(Nc1cccc2ccccc12)NC1CCNC1 +458276,O=C(Nc1cccc2ccccc12)NC1CCNC1,256.14444,[M+H]+,30.0,val,O=C(Nc1cccc2ccccc12)NC1CCNC1 +458277,O=C(Nc1cccc2ccccc12)NC1CCNC1,256.14444,[M+H]+,20.0,val,O=C(Nc1cccc2ccccc12)NC1CCNC1 +458278,O=C(Nc1cccc2ccccc12)NC1CCNC1,256.14444,[M+H]+,60.0,val,O=C(Nc1cccc2ccccc12)NC1CCNC1 +458279,O=C(Nc1cccc2ccccc12)NC1CCNC1,256.14444,[M+H]+,30.0,val,O=C(Nc1cccc2ccccc12)NC1CCNC1 +458280,O=C(Nc1cccc2ccccc12)NC1CCNC1,256.14444,[M+H]+,20.0,val,O=C(Nc1cccc2ccccc12)NC1CCNC1 +458281,CNc1nc2ccccc2c(C(=O)N2CCCC2)c1,256.14444,[M+H]+,20.0,val,CNc1cc(C(=O)N2CCCC2)c2ccccc2n1 +458282,CNc1nc2ccccc2c(C(=O)N2CCCC2)c1,256.14444,[M+H]+,20.0,val,CNc1cc(C(=O)N2CCCC2)c2ccccc2n1 +458283,CNc1nc2ccccc2c(C(=O)N2CCCC2)c1,256.14444,[M+H]+,60.0,val,CNc1cc(C(=O)N2CCCC2)c2ccccc2n1 +458284,CNc1nc2ccccc2c(C(=O)N2CCCC2)c1,256.14444,[M+H]+,15.0,val,CNc1cc(C(=O)N2CCCC2)c2ccccc2n1 +458285,CNc1nc2ccccc2c(C(=O)N2CCCC2)c1,256.14444,[M+H]+,20.0,val,CNc1cc(C(=O)N2CCCC2)c2ccccc2n1 +458286,CNc1nc2ccccc2c(C(=O)N2CCCC2)c1,256.14444,[M+H]+,60.0,val,CNc1cc(C(=O)N2CCCC2)c2ccccc2n1 +458287,CNc1nc2ccccc2c(C(=O)N2CCCC2)c1,256.14444,[M+H]+,20.0,val,CNc1cc(C(=O)N2CCCC2)c2ccccc2n1 +458288,Cc1nc2c(cc(NC(=O)C3CC4CC4C3)cc2)[nH]1,256.14444,[M+H]+,20.0,val,Cc1nc2ccc(NC(=O)C3CC4CC4C3)cc2[nH]1 +458289,Cc1nc2c(cc(NC(=O)C3CC4CC4C3)cc2)[nH]1,256.14444,[M+H]+,20.0,val,Cc1nc2ccc(NC(=O)C3CC4CC4C3)cc2[nH]1 +458290,Cc1nc2c(cc(NC(=O)C3CC4CC4C3)cc2)[nH]1,256.14444,[M+H]+,60.0,val,Cc1nc2ccc(NC(=O)C3CC4CC4C3)cc2[nH]1 +458291,Cc1nc2c(cc(NC(=O)C3CC4CC4C3)cc2)[nH]1,256.14444,[M+H]+,20.0,val,Cc1nc2ccc(NC(=O)C3CC4CC4C3)cc2[nH]1 +458292,Cc1nc2c(cc(NC(=O)C3CC4CC4C3)cc2)[nH]1,256.14444,[M+H]+,60.0,val,Cc1nc2ccc(NC(=O)C3CC4CC4C3)cc2[nH]1 +458293,Cc1nc2c(cc(NC(=O)C3CC4CC4C3)cc2)[nH]1,256.14444,[M+H]+,20.0,val,Cc1nc2ccc(NC(=O)C3CC4CC4C3)cc2[nH]1 +458294,O=C(NCc1cc2c(cc1)nccc2)NCC1CC1,256.14444,[M+H]+,20.0,val,O=C(NCc1ccc2ncccc2c1)NCC1CC1 +458295,O=C(NCc1cc2c(cc1)nccc2)NCC1CC1,256.14444,[M+H]+,20.0,val,O=C(NCc1ccc2ncccc2c1)NCC1CC1 +458296,O=C(NCc1cc2c(cc1)nccc2)NCC1CC1,256.14444,[M+H]+,60.0,val,O=C(NCc1ccc2ncccc2c1)NCC1CC1 +458297,O=C(NCc1cc2c(cc1)nccc2)NCC1CC1,256.14444,[M+H]+,30.0,val,O=C(NCc1ccc2ncccc2c1)NCC1CC1 +458298,O=C(NCc1cc2c(cc1)nccc2)NCC1CC1,256.14444,[M+H]+,20.0,val,O=C(NCc1ccc2ncccc2c1)NCC1CC1 +458299,O=C(NCc1cc2c(cc1)nccc2)NCC1CC1,256.14444,[M+H]+,60.0,val,O=C(NCc1ccc2ncccc2c1)NCC1CC1 +458300,O=C(NCc1cc2c(cc1)nccc2)NCC1CC1,256.14444,[M+H]+,30.0,val,O=C(NCc1ccc2ncccc2c1)NCC1CC1 +458301,O=C(NCc1cc2c(cc1)nccc2)NCC1CC1,256.14444,[M+H]+,20.0,val,O=C(NCc1ccc2ncccc2c1)NCC1CC1 +458302,Cc1ccccc1NC(=O)Cn1ccnc1C1CC1,256.14444,[M+H]+,20.0,val,Cc1ccccc1NC(=O)Cn1ccnc1C1CC1 +458303,Cc1ccccc1NC(=O)Cn1ccnc1C1CC1,256.14444,[M+H]+,20.0,val,Cc1ccccc1NC(=O)Cn1ccnc1C1CC1 +458304,Cc1ccccc1NC(=O)Cn1ccnc1C1CC1,256.14444,[M+H]+,60.0,val,Cc1ccccc1NC(=O)Cn1ccnc1C1CC1 +458305,Cc1ccccc1NC(=O)Cn1ccnc1C1CC1,256.14444,[M+H]+,20.0,val,Cc1ccccc1NC(=O)Cn1ccnc1C1CC1 +458306,Cc1ccccc1NC(=O)Cn1ccnc1C1CC1,256.14444,[M+H]+,45.0,val,Cc1ccccc1NC(=O)Cn1ccnc1C1CC1 +458307,Cc1ccccc1NC(=O)Cn1ccnc1C1CC1,256.14444,[M+H]+,60.0,val,Cc1ccccc1NC(=O)Cn1ccnc1C1CC1 +458308,Cc1ccccc1NC(=O)Cn1ccnc1C1CC1,256.14444,[M+H]+,20.0,val,Cc1ccccc1NC(=O)Cn1ccnc1C1CC1 +458309,Cc1ccccc1NC(=O)Cn1ccnc1C1CC1,256.14444,[M+H]+,45.0,val,Cc1ccccc1NC(=O)Cn1ccnc1C1CC1 +458310,CC(C)(C)[C@@H]1COC(c2ccc3cccnc3n2)=N1,256.14444,[M+H]+,20.0,val,CC(C)(C)[C@@H]1COC(c2ccc3cccnc3n2)=N1 +458311,CC(C)(C)[C@@H]1COC(c2ccc3cccnc3n2)=N1,256.14444,[M+H]+,20.0,val,CC(C)(C)[C@@H]1COC(c2ccc3cccnc3n2)=N1 +458312,CC(C)(C)[C@@H]1COC(c2ccc3cccnc3n2)=N1,256.14444,[M+H]+,45.0,val,CC(C)(C)[C@@H]1COC(c2ccc3cccnc3n2)=N1 +458313,CC(C)(C)[C@@H]1COC(c2ccc3cccnc3n2)=N1,256.14444,[M+H]+,60.0,val,CC(C)(C)[C@@H]1COC(c2ccc3cccnc3n2)=N1 +458314,CC(C)(C)[C@@H]1COC(c2ccc3cccnc3n2)=N1,256.14444,[M+H]+,20.0,val,CC(C)(C)[C@@H]1COC(c2ccc3cccnc3n2)=N1 +458315,CC(C)(C)[C@@H]1COC(c2ccc3cccnc3n2)=N1,256.14444,[M+H]+,45.0,val,CC(C)(C)[C@@H]1COC(c2ccc3cccnc3n2)=N1 +458316,CC(C)(C)[C@@H]1COC(c2ccc3cccnc3n2)=N1,256.14444,[M+H]+,20.0,val,CC(C)(C)[C@@H]1COC(c2ccc3cccnc3n2)=N1 +458317,CC(C)(C)[C@@H]1COC(c2ccc3cccnc3n2)=N1,256.14444,[M+H]+,60.0,val,CC(C)(C)[C@@H]1COC(c2ccc3cccnc3n2)=N1 +458318,C=CCCC(=O)Nc1nc(-c2ccc(NS(C)(=O)=O)cc2)cs1,350.06386,[M-H]-,20.0,val,C=CCCC(=O)Nc1nc(-c2ccc(NS(C)(=O)=O)cc2)cs1 +458319,C=CCCC(=O)Nc1nc(-c2ccc(NS(C)(=O)=O)cc2)cs1,350.06386,[M-H]-,20.0,val,C=CCCC(=O)Nc1nc(-c2ccc(NS(C)(=O)=O)cc2)cs1 +458320,C=CCCC(=O)Nc1nc(-c2ccc(NS(C)(=O)=O)cc2)cs1,350.06386,[M-H]-,60.0,val,C=CCCC(=O)Nc1nc(-c2ccc(NS(C)(=O)=O)cc2)cs1 +458321,C=CCCC(=O)Nc1nc(-c2ccc(NS(C)(=O)=O)cc2)cs1,350.06386,[M-H]-,30.0,val,C=CCCC(=O)Nc1nc(-c2ccc(NS(C)(=O)=O)cc2)cs1 +458322,C=CCCC(=O)Nc1nc(-c2ccc(NS(C)(=O)=O)cc2)cs1,350.06386,[M-H]-,20.0,val,C=CCCC(=O)Nc1nc(-c2ccc(NS(C)(=O)=O)cc2)cs1 +458323,C=CCCC(=O)Nc1nc(-c2ccc(NS(C)(=O)=O)cc2)cs1,350.06386,[M-H]-,60.0,val,C=CCCC(=O)Nc1nc(-c2ccc(NS(C)(=O)=O)cc2)cs1 +458324,C=CCCC(=O)Nc1nc(-c2ccc(NS(C)(=O)=O)cc2)cs1,350.06386,[M-H]-,30.0,val,C=CCCC(=O)Nc1nc(-c2ccc(NS(C)(=O)=O)cc2)cs1 +458325,C=CCCC(=O)Nc1nc(-c2ccc(NS(C)(=O)=O)cc2)cs1,350.06386,[M-H]-,20.0,val,C=CCCC(=O)Nc1nc(-c2ccc(NS(C)(=O)=O)cc2)cs1 +458326,C=CCCC(=O)Nc1nc(-c2ccc(NS(C)(=O)=O)cc2)cs1,352.07841,[M+H]+,20.0,val,C=CCCC(=O)Nc1nc(-c2ccc(NS(C)(=O)=O)cc2)cs1 +458327,C=CCCC(=O)Nc1nc(-c2ccc(NS(C)(=O)=O)cc2)cs1,352.07841,[M+H]+,20.0,val,C=CCCC(=O)Nc1nc(-c2ccc(NS(C)(=O)=O)cc2)cs1 +458328,C=CCCC(=O)Nc1nc(-c2ccc(NS(C)(=O)=O)cc2)cs1,352.07841,[M+H]+,60.0,val,C=CCCC(=O)Nc1nc(-c2ccc(NS(C)(=O)=O)cc2)cs1 +458329,C=CCCC(=O)Nc1nc(-c2ccc(NS(C)(=O)=O)cc2)cs1,352.07841,[M+H]+,30.0,val,C=CCCC(=O)Nc1nc(-c2ccc(NS(C)(=O)=O)cc2)cs1 +458330,C=CCCC(=O)Nc1nc(-c2ccc(NS(C)(=O)=O)cc2)cs1,352.07841,[M+H]+,20.0,val,C=CCCC(=O)Nc1nc(-c2ccc(NS(C)(=O)=O)cc2)cs1 +458331,Cc1c(S(=O)(=O)N2CCCC2)cc(C(=O)Nc2nccs2)cc1,350.06386,[M-H]-,20.0,val,Cc1ccc(C(=O)Nc2nccs2)cc1S(=O)(=O)N1CCCC1 +458332,Cc1c(S(=O)(=O)N2CCCC2)cc(C(=O)Nc2nccs2)cc1,350.06386,[M-H]-,20.0,val,Cc1ccc(C(=O)Nc2nccs2)cc1S(=O)(=O)N1CCCC1 +458333,Cc1c(S(=O)(=O)N2CCCC2)cc(C(=O)Nc2nccs2)cc1,350.06386,[M-H]-,60.0,val,Cc1ccc(C(=O)Nc2nccs2)cc1S(=O)(=O)N1CCCC1 +458334,Cc1c(S(=O)(=O)N2CCCC2)cc(C(=O)Nc2nccs2)cc1,350.06386,[M-H]-,45.0,val,Cc1ccc(C(=O)Nc2nccs2)cc1S(=O)(=O)N1CCCC1 +458335,Cc1c(S(=O)(=O)N2CCCC2)cc(C(=O)Nc2nccs2)cc1,350.06386,[M-H]-,60.0,val,Cc1ccc(C(=O)Nc2nccs2)cc1S(=O)(=O)N1CCCC1 +458336,Cc1c(S(=O)(=O)N2CCCC2)cc(C(=O)Nc2nccs2)cc1,350.06386,[M-H]-,45.0,val,Cc1ccc(C(=O)Nc2nccs2)cc1S(=O)(=O)N1CCCC1 +458337,Cn1cnc(S(=O)(=O)N(CCc2cccs2)Cc2ccco2)c1,352.07841,[M+H]+,20.0,val,Cn1cnc(S(=O)(=O)N(CCc2cccs2)Cc2ccco2)c1 +458338,Cn1cnc(S(=O)(=O)N(CCc2cccs2)Cc2ccco2)c1,352.07841,[M+H]+,20.0,val,Cn1cnc(S(=O)(=O)N(CCc2cccs2)Cc2ccco2)c1 +458339,Cn1cnc(S(=O)(=O)N(CCc2cccs2)Cc2ccco2)c1,352.07841,[M+H]+,60.0,val,Cn1cnc(S(=O)(=O)N(CCc2cccs2)Cc2ccco2)c1 +458340,Cn1cnc(S(=O)(=O)N(CCc2cccs2)Cc2ccco2)c1,352.07841,[M+H]+,15.0,val,Cn1cnc(S(=O)(=O)N(CCc2cccs2)Cc2ccco2)c1 +458341,Cn1cnc(S(=O)(=O)N(CCc2cccs2)Cc2ccco2)c1,352.07841,[M+H]+,20.0,val,Cn1cnc(S(=O)(=O)N(CCc2cccs2)Cc2ccco2)c1 +458342,Cc1c(S(=O)(=O)N2CCCC2)cc(C(=O)Nc2nccs2)cc1,352.07841,[M+H]+,20.0,val,Cc1ccc(C(=O)Nc2nccs2)cc1S(=O)(=O)N1CCCC1 +458343,Cc1c(S(=O)(=O)N2CCCC2)cc(C(=O)Nc2nccs2)cc1,352.07841,[M+H]+,20.0,val,Cc1ccc(C(=O)Nc2nccs2)cc1S(=O)(=O)N1CCCC1 +458344,Cc1c(S(=O)(=O)N2CCCC2)cc(C(=O)Nc2nccs2)cc1,352.07841,[M+H]+,60.0,val,Cc1ccc(C(=O)Nc2nccs2)cc1S(=O)(=O)N1CCCC1 +458345,Cc1c(S(=O)(=O)N2CCCC2)cc(C(=O)Nc2nccs2)cc1,352.07841,[M+H]+,30.0,val,Cc1ccc(C(=O)Nc2nccs2)cc1S(=O)(=O)N1CCCC1 +458346,Cc1c(S(=O)(=O)N2CCCC2)cc(C(=O)Nc2nccs2)cc1,352.07841,[M+H]+,20.0,val,Cc1ccc(C(=O)Nc2nccs2)cc1S(=O)(=O)N1CCCC1 +458347,Cc1c(S(=O)(=O)N2CCCC2)cc(C(=O)Nc2nccs2)cc1,352.07841,[M+H]+,60.0,val,Cc1ccc(C(=O)Nc2nccs2)cc1S(=O)(=O)N1CCCC1 +458348,Cc1c(S(=O)(=O)N2CCCC2)cc(C(=O)Nc2nccs2)cc1,352.07841,[M+H]+,30.0,val,Cc1ccc(C(=O)Nc2nccs2)cc1S(=O)(=O)N1CCCC1 +458349,Cc1c(S(=O)(=O)N2CCCC2)cc(C(=O)Nc2nccs2)cc1,352.07841,[M+H]+,20.0,val,Cc1ccc(C(=O)Nc2nccs2)cc1S(=O)(=O)N1CCCC1 +458350,Cc1c(S(=O)(=O)N2CCc3c(cc(C(=O)O)cc3)C2)n(C)nc1,334.0867,[M-H]-,20.0,val,Cc1cnn(C)c1S(=O)(=O)N1CCc2ccc(C(=O)O)cc2C1 +458351,Cc1c(S(=O)(=O)N2CCc3c(cc(C(=O)O)cc3)C2)n(C)nc1,334.0867,[M-H]-,20.0,val,Cc1cnn(C)c1S(=O)(=O)N1CCc2ccc(C(=O)O)cc2C1 +458352,Cc1c(S(=O)(=O)N2CCc3c(cc(C(=O)O)cc3)C2)n(C)nc1,334.0867,[M-H]-,60.0,val,Cc1cnn(C)c1S(=O)(=O)N1CCc2ccc(C(=O)O)cc2C1 +458353,Cc1c(S(=O)(=O)N2CCc3c(cc(C(=O)O)cc3)C2)n(C)nc1,334.0867,[M-H]-,30.0,val,Cc1cnn(C)c1S(=O)(=O)N1CCc2ccc(C(=O)O)cc2C1 +458354,Cc1c(S(=O)(=O)N2CCc3c(cc(C(=O)O)cc3)C2)n(C)nc1,334.0867,[M-H]-,20.0,val,Cc1cnn(C)c1S(=O)(=O)N1CCc2ccc(C(=O)O)cc2C1 +458355,Cc1c(S(=O)(=O)N2CCc3c(cc(C(=O)O)cc3)C2)n(C)nc1,334.0867,[M-H]-,60.0,val,Cc1cnn(C)c1S(=O)(=O)N1CCc2ccc(C(=O)O)cc2C1 +458356,Cc1c(S(=O)(=O)N2CCc3c(cc(C(=O)O)cc3)C2)n(C)nc1,334.0867,[M-H]-,30.0,val,Cc1cnn(C)c1S(=O)(=O)N1CCc2ccc(C(=O)O)cc2C1 +458357,Cc1c(S(=O)(=O)N2CCc3c(cc(C(=O)O)cc3)C2)n(C)nc1,334.0867,[M-H]-,20.0,val,Cc1cnn(C)c1S(=O)(=O)N1CCc2ccc(C(=O)O)cc2C1 +458358,CN(c1ccc(C(=O)O)cc1)S(=O)(=O)c1ccnn1C1CCC1,334.0867,[M-H]-,20.0,val,CN(c1ccc(C(=O)O)cc1)S(=O)(=O)c1ccnn1C1CCC1 +458359,CN(c1ccc(C(=O)O)cc1)S(=O)(=O)c1ccnn1C1CCC1,334.0867,[M-H]-,20.0,val,CN(c1ccc(C(=O)O)cc1)S(=O)(=O)c1ccnn1C1CCC1 +458360,CN(c1ccc(C(=O)O)cc1)S(=O)(=O)c1ccnn1C1CCC1,334.0867,[M-H]-,60.0,val,CN(c1ccc(C(=O)O)cc1)S(=O)(=O)c1ccnn1C1CCC1 +458361,CN(c1ccc(C(=O)O)cc1)S(=O)(=O)c1ccnn1C1CCC1,334.0867,[M-H]-,30.0,val,CN(c1ccc(C(=O)O)cc1)S(=O)(=O)c1ccnn1C1CCC1 +458362,CN(c1ccc(C(=O)O)cc1)S(=O)(=O)c1ccnn1C1CCC1,334.0867,[M-H]-,20.0,val,CN(c1ccc(C(=O)O)cc1)S(=O)(=O)c1ccnn1C1CCC1 +458363,CN(c1ccc(C(=O)O)cc1)S(=O)(=O)c1ccnn1C1CCC1,334.0867,[M-H]-,60.0,val,CN(c1ccc(C(=O)O)cc1)S(=O)(=O)c1ccnn1C1CCC1 +458364,CN(c1ccc(C(=O)O)cc1)S(=O)(=O)c1ccnn1C1CCC1,334.0867,[M-H]-,30.0,val,CN(c1ccc(C(=O)O)cc1)S(=O)(=O)c1ccnn1C1CCC1 +458365,CN(c1ccc(C(=O)O)cc1)S(=O)(=O)c1ccnn1C1CCC1,334.0867,[M-H]-,20.0,val,CN(c1ccc(C(=O)O)cc1)S(=O)(=O)c1ccnn1C1CCC1 +458366,COc1c(S(=O)(=O)N2CCc3c(C2)c(=O)[nH]cn3)cc(C)cc1,334.0867,[M-H]-,20.0,val,COc1ccc(C)cc1S(=O)(=O)N1CCc2nc[nH]c(=O)c2C1 +458367,COc1c(S(=O)(=O)N2CCc3c(C2)c(=O)[nH]cn3)cc(C)cc1,334.0867,[M-H]-,20.0,val,COc1ccc(C)cc1S(=O)(=O)N1CCc2nc[nH]c(=O)c2C1 +458368,COc1c(S(=O)(=O)N2CCc3c(C2)c(=O)[nH]cn3)cc(C)cc1,334.0867,[M-H]-,60.0,val,COc1ccc(C)cc1S(=O)(=O)N1CCc2nc[nH]c(=O)c2C1 +458369,COc1c(S(=O)(=O)N2CCc3c(C2)c(=O)[nH]cn3)cc(C)cc1,334.0867,[M-H]-,30.0,val,COc1ccc(C)cc1S(=O)(=O)N1CCc2nc[nH]c(=O)c2C1 +458370,COc1c(S(=O)(=O)N2CCc3c(C2)c(=O)[nH]cn3)cc(C)cc1,334.0867,[M-H]-,20.0,val,COc1ccc(C)cc1S(=O)(=O)N1CCc2nc[nH]c(=O)c2C1 +458371,CCOC(=O)c1c2N(S(=O)(=O)c3cccc(C)c3)CCn2nc1,336.10125,[M+H]+,20.0,val,CCOC(=O)c1cnn2c1N(S(=O)(=O)c1cccc(C)c1)CC2 +458372,CCOC(=O)c1c2N(S(=O)(=O)c3cccc(C)c3)CCn2nc1,336.10125,[M+H]+,20.0,val,CCOC(=O)c1cnn2c1N(S(=O)(=O)c1cccc(C)c1)CC2 +458373,CCOC(=O)c1c2N(S(=O)(=O)c3cccc(C)c3)CCn2nc1,336.10125,[M+H]+,60.0,val,CCOC(=O)c1cnn2c1N(S(=O)(=O)c1cccc(C)c1)CC2 +458374,CCOC(=O)c1c2N(S(=O)(=O)c3cccc(C)c3)CCn2nc1,336.10125,[M+H]+,30.0,val,CCOC(=O)c1cnn2c1N(S(=O)(=O)c1cccc(C)c1)CC2 +458375,CCOC(=O)c1c2N(S(=O)(=O)c3cccc(C)c3)CCn2nc1,336.10125,[M+H]+,20.0,val,CCOC(=O)c1cnn2c1N(S(=O)(=O)c1cccc(C)c1)CC2 +458376,Cn1cc(NS(=O)(=O)c2ccc(CC(=O)O)cc2)c(C2CC2)n1,336.10125,[M+H]+,20.0,val,Cn1cc(NS(=O)(=O)c2ccc(CC(=O)O)cc2)c(C2CC2)n1 +458377,Cn1cc(NS(=O)(=O)c2ccc(CC(=O)O)cc2)c(C2CC2)n1,336.10125,[M+H]+,20.0,val,Cn1cc(NS(=O)(=O)c2ccc(CC(=O)O)cc2)c(C2CC2)n1 +458378,Cn1cc(NS(=O)(=O)c2ccc(CC(=O)O)cc2)c(C2CC2)n1,336.10125,[M+H]+,60.0,val,Cn1cc(NS(=O)(=O)c2ccc(CC(=O)O)cc2)c(C2CC2)n1 +458379,Cn1cc(NS(=O)(=O)c2ccc(CC(=O)O)cc2)c(C2CC2)n1,336.10125,[M+H]+,30.0,val,Cn1cc(NS(=O)(=O)c2ccc(CC(=O)O)cc2)c(C2CC2)n1 +458380,Cn1cc(NS(=O)(=O)c2ccc(CC(=O)O)cc2)c(C2CC2)n1,336.10125,[M+H]+,20.0,val,Cn1cc(NS(=O)(=O)c2ccc(CC(=O)O)cc2)c(C2CC2)n1 +458381,Cn1cc(NS(=O)(=O)c2ccc(CC(=O)O)cc2)c(C2CC2)n1,336.10125,[M+H]+,60.0,val,Cn1cc(NS(=O)(=O)c2ccc(CC(=O)O)cc2)c(C2CC2)n1 +458382,Cn1cc(NS(=O)(=O)c2ccc(CC(=O)O)cc2)c(C2CC2)n1,336.10125,[M+H]+,30.0,val,Cn1cc(NS(=O)(=O)c2ccc(CC(=O)O)cc2)c(C2CC2)n1 +458383,Cn1cc(NS(=O)(=O)c2ccc(CC(=O)O)cc2)c(C2CC2)n1,336.10125,[M+H]+,20.0,val,Cn1cc(NS(=O)(=O)c2ccc(CC(=O)O)cc2)c(C2CC2)n1 +458384,Cc1c(S(=O)(=O)N2CCc3c(cc(C(=O)O)cc3)C2)n(C)nc1,336.10125,[M+H]+,20.0,val,Cc1cnn(C)c1S(=O)(=O)N1CCc2ccc(C(=O)O)cc2C1 +458385,Cc1c(S(=O)(=O)N2CCc3c(cc(C(=O)O)cc3)C2)n(C)nc1,336.10125,[M+H]+,20.0,val,Cc1cnn(C)c1S(=O)(=O)N1CCc2ccc(C(=O)O)cc2C1 +458386,Cc1c(S(=O)(=O)N2CCc3c(cc(C(=O)O)cc3)C2)n(C)nc1,336.10125,[M+H]+,60.0,val,Cc1cnn(C)c1S(=O)(=O)N1CCc2ccc(C(=O)O)cc2C1 +458387,Cc1c(S(=O)(=O)N2CCc3c(cc(C(=O)O)cc3)C2)n(C)nc1,336.10125,[M+H]+,20.0,val,Cc1cnn(C)c1S(=O)(=O)N1CCc2ccc(C(=O)O)cc2C1 +458388,Cc1c(S(=O)(=O)N2CCc3c(cc(C(=O)O)cc3)C2)n(C)nc1,336.10125,[M+H]+,45.0,val,Cc1cnn(C)c1S(=O)(=O)N1CCc2ccc(C(=O)O)cc2C1 +458389,COc1c(S(=O)(=O)N2CCc3c(C2)c(=O)[nH]cn3)cc(C)cc1,336.10125,[M+H]+,20.0,val,COc1ccc(C)cc1S(=O)(=O)N1CCc2nc[nH]c(=O)c2C1 +458390,COc1c(S(=O)(=O)N2CCc3c(C2)c(=O)[nH]cn3)cc(C)cc1,336.10125,[M+H]+,20.0,val,COc1ccc(C)cc1S(=O)(=O)N1CCc2nc[nH]c(=O)c2C1 +458391,COc1c(S(=O)(=O)N2CCc3c(C2)c(=O)[nH]cn3)cc(C)cc1,336.10125,[M+H]+,60.0,val,COc1ccc(C)cc1S(=O)(=O)N1CCc2nc[nH]c(=O)c2C1 +458392,COc1c(S(=O)(=O)N2CCc3c(C2)c(=O)[nH]cn3)cc(C)cc1,336.10125,[M+H]+,30.0,val,COc1ccc(C)cc1S(=O)(=O)N1CCc2nc[nH]c(=O)c2C1 +458393,COc1c(S(=O)(=O)N2CCc3c(C2)c(=O)[nH]cn3)cc(C)cc1,336.10125,[M+H]+,20.0,val,COc1ccc(C)cc1S(=O)(=O)N1CCc2nc[nH]c(=O)c2C1 +458394,COc1c(S(=O)(=O)N2CCc3c(C2)c(=O)[nH]cn3)cc(C)cc1,336.10125,[M+H]+,60.0,val,COc1ccc(C)cc1S(=O)(=O)N1CCc2nc[nH]c(=O)c2C1 +458395,COc1c(S(=O)(=O)N2CCc3c(C2)c(=O)[nH]cn3)cc(C)cc1,336.10125,[M+H]+,30.0,val,COc1ccc(C)cc1S(=O)(=O)N1CCc2nc[nH]c(=O)c2C1 +458396,COc1c(S(=O)(=O)N2CCc3c(C2)c(=O)[nH]cn3)cc(C)cc1,336.10125,[M+H]+,20.0,val,COc1ccc(C)cc1S(=O)(=O)N1CCc2nc[nH]c(=O)c2C1 +458397,Cc1ccc(CNS(=O)(=O)c2ccc(-c3n[nH]c(C)c3C)o2)o1,334.0867,[M-H]-,20.0,val,Cc1ccc(CNS(=O)(=O)c2ccc(-c3n[nH]c(C)c3C)o2)o1 +458398,Cc1ccc(CNS(=O)(=O)c2ccc(-c3n[nH]c(C)c3C)o2)o1,334.0867,[M-H]-,20.0,val,Cc1ccc(CNS(=O)(=O)c2ccc(-c3n[nH]c(C)c3C)o2)o1 +458399,Cc1ccc(CNS(=O)(=O)c2ccc(-c3n[nH]c(C)c3C)o2)o1,334.0867,[M-H]-,60.0,val,Cc1ccc(CNS(=O)(=O)c2ccc(-c3n[nH]c(C)c3C)o2)o1 +458400,Cc1ccc(CNS(=O)(=O)c2ccc(-c3n[nH]c(C)c3C)o2)o1,334.0867,[M-H]-,30.0,val,Cc1ccc(CNS(=O)(=O)c2ccc(-c3n[nH]c(C)c3C)o2)o1 +458401,Cc1ccc(CNS(=O)(=O)c2ccc(-c3n[nH]c(C)c3C)o2)o1,334.0867,[M-H]-,20.0,val,Cc1ccc(CNS(=O)(=O)c2ccc(-c3n[nH]c(C)c3C)o2)o1 +458402,Cc1ccc(CNS(=O)(=O)c2ccc(-c3n[nH]c(C)c3C)o2)o1,334.0867,[M-H]-,30.0,val,Cc1ccc(CNS(=O)(=O)c2ccc(-c3n[nH]c(C)c3C)o2)o1 +458403,Cc1ccc(CNS(=O)(=O)c2ccc(-c3n[nH]c(C)c3C)o2)o1,334.0867,[M-H]-,20.0,val,Cc1ccc(CNS(=O)(=O)c2ccc(-c3n[nH]c(C)c3C)o2)o1 +458404,Cc1ccc(CNS(=O)(=O)c2ccc(-c3n[nH]c(C)c3C)o2)o1,334.0867,[M-H]-,60.0,val,Cc1ccc(CNS(=O)(=O)c2ccc(-c3n[nH]c(C)c3C)o2)o1 +458405,Cc1ccc(CNS(=O)(=O)c2ccc(-c3n[nH]c(C)c3C)o2)o1,336.10125,[M+H]+,20.0,val,Cc1ccc(CNS(=O)(=O)c2ccc(-c3n[nH]c(C)c3C)o2)o1 +458406,Cc1ccc(CNS(=O)(=O)c2ccc(-c3n[nH]c(C)c3C)o2)o1,336.10125,[M+H]+,20.0,val,Cc1ccc(CNS(=O)(=O)c2ccc(-c3n[nH]c(C)c3C)o2)o1 +458407,Cc1ccc(CNS(=O)(=O)c2ccc(-c3n[nH]c(C)c3C)o2)o1,336.10125,[M+H]+,60.0,val,Cc1ccc(CNS(=O)(=O)c2ccc(-c3n[nH]c(C)c3C)o2)o1 +458408,Cc1ccc(CNS(=O)(=O)c2ccc(-c3n[nH]c(C)c3C)o2)o1,336.10125,[M+H]+,15.0,val,Cc1ccc(CNS(=O)(=O)c2ccc(-c3n[nH]c(C)c3C)o2)o1 +458409,Cc1ccc(CNS(=O)(=O)c2ccc(-c3n[nH]c(C)c3C)o2)o1,336.10125,[M+H]+,20.0,val,Cc1ccc(CNS(=O)(=O)c2ccc(-c3n[nH]c(C)c3C)o2)o1 +458410,COc1cc(=O)n(C)cc1C(=O)N1CCC(Oc2nccs2)C1,336.10125,[M+H]+,20.0,val,COc1cc(=O)n(C)cc1C(=O)N1CCC(Oc2nccs2)C1 +458411,COc1cc(=O)n(C)cc1C(=O)N1CCC(Oc2nccs2)C1,336.10125,[M+H]+,20.0,val,COc1cc(=O)n(C)cc1C(=O)N1CCC(Oc2nccs2)C1 +458412,COc1cc(=O)n(C)cc1C(=O)N1CCC(Oc2nccs2)C1,336.10125,[M+H]+,60.0,val,COc1cc(=O)n(C)cc1C(=O)N1CCC(Oc2nccs2)C1 +458413,COc1cc(=O)n(C)cc1C(=O)N1CCC(Oc2nccs2)C1,336.10125,[M+H]+,15.0,val,COc1cc(=O)n(C)cc1C(=O)N1CCC(Oc2nccs2)C1 +458414,COc1cc(=O)n(C)cc1C(=O)N1CCC(Oc2nccs2)C1,336.10125,[M+H]+,20.0,val,COc1cc(=O)n(C)cc1C(=O)N1CCC(Oc2nccs2)C1 +458415,COc1ccccc1CN(C1CC1)S(=O)(=O)c1c(C(=O)O)cn[nH]1,350.08162,[M-H]-,20.0,val,COc1ccccc1CN(C1CC1)S(=O)(=O)c1[nH]ncc1C(=O)O +458416,COc1ccccc1CN(C1CC1)S(=O)(=O)c1c(C(=O)O)cn[nH]1,350.08162,[M-H]-,20.0,val,COc1ccccc1CN(C1CC1)S(=O)(=O)c1[nH]ncc1C(=O)O +458417,COc1ccccc1CN(C1CC1)S(=O)(=O)c1c(C(=O)O)cn[nH]1,350.08162,[M-H]-,60.0,val,COc1ccccc1CN(C1CC1)S(=O)(=O)c1[nH]ncc1C(=O)O +458418,COc1ccccc1CN(C1CC1)S(=O)(=O)c1c(C(=O)O)cn[nH]1,350.08162,[M-H]-,30.0,val,COc1ccccc1CN(C1CC1)S(=O)(=O)c1[nH]ncc1C(=O)O +458419,COc1ccccc1CN(C1CC1)S(=O)(=O)c1c(C(=O)O)cn[nH]1,350.08162,[M-H]-,20.0,val,COc1ccccc1CN(C1CC1)S(=O)(=O)c1[nH]ncc1C(=O)O +458420,COc1ccccc1CN(C1CC1)S(=O)(=O)c1c(C(=O)O)cn[nH]1,350.08162,[M-H]-,60.0,val,COc1ccccc1CN(C1CC1)S(=O)(=O)c1[nH]ncc1C(=O)O +458421,COc1ccccc1CN(C1CC1)S(=O)(=O)c1c(C(=O)O)cn[nH]1,350.08162,[M-H]-,30.0,val,COc1ccccc1CN(C1CC1)S(=O)(=O)c1[nH]ncc1C(=O)O +458422,COc1ccccc1CN(C1CC1)S(=O)(=O)c1c(C(=O)O)cn[nH]1,350.08162,[M-H]-,20.0,val,COc1ccccc1CN(C1CC1)S(=O)(=O)c1[nH]ncc1C(=O)O +458423,COc1ccccc1CN(C1CC1)S(=O)(=O)c1c(C(=O)O)cn[nH]1,352.09617,[M+H]+,20.0,val,COc1ccccc1CN(C1CC1)S(=O)(=O)c1[nH]ncc1C(=O)O +458424,COc1ccccc1CN(C1CC1)S(=O)(=O)c1c(C(=O)O)cn[nH]1,352.09617,[M+H]+,20.0,val,COc1ccccc1CN(C1CC1)S(=O)(=O)c1[nH]ncc1C(=O)O +458425,COc1ccccc1CN(C1CC1)S(=O)(=O)c1c(C(=O)O)cn[nH]1,352.09617,[M+H]+,60.0,val,COc1ccccc1CN(C1CC1)S(=O)(=O)c1[nH]ncc1C(=O)O +458426,COc1ccccc1CN(C1CC1)S(=O)(=O)c1c(C(=O)O)cn[nH]1,352.09617,[M+H]+,15.0,val,COc1ccccc1CN(C1CC1)S(=O)(=O)c1[nH]ncc1C(=O)O +458427,COc1ccccc1CN(C1CC1)S(=O)(=O)c1c(C(=O)O)cn[nH]1,352.09617,[M+H]+,20.0,val,COc1ccccc1CN(C1CC1)S(=O)(=O)c1[nH]ncc1C(=O)O +458428,O=S(=O)(Nc1c2[nH]ncc2ccc1)c1ccnn1CC1CCC1,330.10302,[M-H]-,20.0,val,O=S(=O)(Nc1cccc2cn[nH]c12)c1ccnn1CC1CCC1 +458429,O=S(=O)(Nc1c2[nH]ncc2ccc1)c1ccnn1CC1CCC1,330.10302,[M-H]-,20.0,val,O=S(=O)(Nc1cccc2cn[nH]c12)c1ccnn1CC1CCC1 +458430,O=S(=O)(Nc1c2[nH]ncc2ccc1)c1ccnn1CC1CCC1,330.10302,[M-H]-,60.0,val,O=S(=O)(Nc1cccc2cn[nH]c12)c1ccnn1CC1CCC1 +458431,O=S(=O)(Nc1c2[nH]ncc2ccc1)c1ccnn1CC1CCC1,330.10302,[M-H]-,20.0,val,O=S(=O)(Nc1cccc2cn[nH]c12)c1ccnn1CC1CCC1 +458432,O=S(=O)(Nc1c2[nH]ncc2ccc1)c1ccnn1CC1CCC1,330.10302,[M-H]-,45.0,val,O=S(=O)(Nc1cccc2cn[nH]c12)c1ccnn1CC1CCC1 +458433,O=S(=O)(Nc1c2[nH]ncc2ccc1)c1ccnn1CC1CCC1,330.10302,[M-H]-,60.0,val,O=S(=O)(Nc1cccc2cn[nH]c12)c1ccnn1CC1CCC1 +458434,O=S(=O)(Nc1c2[nH]ncc2ccc1)c1ccnn1CC1CCC1,330.10302,[M-H]-,20.0,val,O=S(=O)(Nc1cccc2cn[nH]c12)c1ccnn1CC1CCC1 +458435,O=S(=O)(Nc1c2[nH]ncc2ccc1)c1ccnn1CC1CCC1,330.10302,[M-H]-,45.0,val,O=S(=O)(Nc1cccc2cn[nH]c12)c1ccnn1CC1CCC1 +458436,O=S(=O)(Nc1c2[nH]ncc2ccc1)c1ccnn1CC1CCC1,332.11757,[M+H]+,20.0,val,O=S(=O)(Nc1cccc2cn[nH]c12)c1ccnn1CC1CCC1 +458437,O=S(=O)(Nc1c2[nH]ncc2ccc1)c1ccnn1CC1CCC1,332.11757,[M+H]+,20.0,val,O=S(=O)(Nc1cccc2cn[nH]c12)c1ccnn1CC1CCC1 +458438,O=S(=O)(Nc1c2[nH]ncc2ccc1)c1ccnn1CC1CCC1,332.11757,[M+H]+,60.0,val,O=S(=O)(Nc1cccc2cn[nH]c12)c1ccnn1CC1CCC1 +458439,O=S(=O)(Nc1c2[nH]ncc2ccc1)c1ccnn1CC1CCC1,332.11757,[M+H]+,15.0,val,O=S(=O)(Nc1cccc2cn[nH]c12)c1ccnn1CC1CCC1 +458440,O=S(=O)(Nc1c2[nH]ncc2ccc1)c1ccnn1CC1CCC1,332.11757,[M+H]+,20.0,val,O=S(=O)(Nc1cccc2cn[nH]c12)c1ccnn1CC1CCC1 +458441,CO[C@H]1C[C@H](c2nnc(C)o2)N(c2c3cc(C)sc3ncn2)C1,332.11757,[M+H]+,20.0,val,CO[C@H]1C[C@H](c2nnc(C)o2)N(c2ncnc3sc(C)cc23)C1 +458442,CO[C@H]1C[C@H](c2nnc(C)o2)N(c2c3cc(C)sc3ncn2)C1,332.11757,[M+H]+,20.0,val,CO[C@H]1C[C@H](c2nnc(C)o2)N(c2ncnc3sc(C)cc23)C1 +458443,CO[C@H]1C[C@H](c2nnc(C)o2)N(c2c3cc(C)sc3ncn2)C1,332.11757,[M+H]+,60.0,val,CO[C@H]1C[C@H](c2nnc(C)o2)N(c2ncnc3sc(C)cc23)C1 +458444,CO[C@H]1C[C@H](c2nnc(C)o2)N(c2c3cc(C)sc3ncn2)C1,332.11757,[M+H]+,20.0,val,CO[C@H]1C[C@H](c2nnc(C)o2)N(c2ncnc3sc(C)cc23)C1 +458445,CO[C@H]1C[C@H](c2nnc(C)o2)N(c2c3cc(C)sc3ncn2)C1,332.11757,[M+H]+,45.0,val,CO[C@H]1C[C@H](c2nnc(C)o2)N(c2ncnc3sc(C)cc23)C1 +458446,CO[C@H]1C[C@H](c2nnc(C)o2)N(c2c3cc(C)sc3ncn2)C1,332.11757,[M+H]+,60.0,val,CO[C@H]1C[C@H](c2nnc(C)o2)N(c2ncnc3sc(C)cc23)C1 +458447,CO[C@H]1C[C@H](c2nnc(C)o2)N(c2c3cc(C)sc3ncn2)C1,332.11757,[M+H]+,20.0,val,CO[C@H]1C[C@H](c2nnc(C)o2)N(c2ncnc3sc(C)cc23)C1 +458448,CO[C@H]1C[C@H](c2nnc(C)o2)N(c2c3cc(C)sc3ncn2)C1,332.11757,[M+H]+,45.0,val,CO[C@H]1C[C@H](c2nnc(C)o2)N(c2ncnc3sc(C)cc23)C1 +458449,CCn1nccc1C(=O)NCCn1c(C)nc2c(ccs2)c1=O,330.10302,[M-H]-,20.0,val,CCn1nccc1C(=O)NCCn1c(C)nc2sccc2c1=O +458450,CCn1nccc1C(=O)NCCn1c(C)nc2c(ccs2)c1=O,330.10302,[M-H]-,20.0,val,CCn1nccc1C(=O)NCCn1c(C)nc2sccc2c1=O +458451,CCn1nccc1C(=O)NCCn1c(C)nc2c(ccs2)c1=O,330.10302,[M-H]-,60.0,val,CCn1nccc1C(=O)NCCn1c(C)nc2sccc2c1=O +458452,CCn1nccc1C(=O)NCCn1c(C)nc2c(ccs2)c1=O,330.10302,[M-H]-,15.0,val,CCn1nccc1C(=O)NCCn1c(C)nc2sccc2c1=O +458453,CCn1nccc1C(=O)NCCn1c(C)nc2c(ccs2)c1=O,330.10302,[M-H]-,20.0,val,CCn1nccc1C(=O)NCCn1c(C)nc2sccc2c1=O +458454,CCn1nccc1C(=O)NCCn1c(C)nc2c(ccs2)c1=O,376.1085,[M+FA]-,20.0,val,CCn1nccc1C(=O)NCCn1c(C)nc2sccc2c1=O +458455,CCn1nccc1C(=O)NCCn1c(C)nc2c(ccs2)c1=O,376.1085,[M+FA]-,20.0,val,CCn1nccc1C(=O)NCCn1c(C)nc2sccc2c1=O +458456,CCn1nccc1C(=O)NCCn1c(C)nc2c(ccs2)c1=O,376.1085,[M+FA]-,60.0,val,CCn1nccc1C(=O)NCCn1c(C)nc2sccc2c1=O +458457,CCn1nccc1C(=O)NCCn1c(C)nc2c(ccs2)c1=O,376.1085,[M+FA]-,15.0,val,CCn1nccc1C(=O)NCCn1c(C)nc2sccc2c1=O +458458,CCn1nccc1C(=O)NCCn1c(C)nc2c(ccs2)c1=O,376.1085,[M+FA]-,20.0,val,CCn1nccc1C(=O)NCCn1c(C)nc2sccc2c1=O +458459,NC(=O)C1CCN(C(=O)c2c(N)c(-c3ccccn3)ns2)CC1,376.1085,[M+FA]-,20.0,val,NC(=O)C1CCN(C(=O)c2snc(-c3ccccn3)c2N)CC1 +458460,NC(=O)C1CCN(C(=O)c2c(N)c(-c3ccccn3)ns2)CC1,376.1085,[M+FA]-,60.0,val,NC(=O)C1CCN(C(=O)c2snc(-c3ccccn3)c2N)CC1 +458461,NC(=O)C1CCN(C(=O)c2c(N)c(-c3ccccn3)ns2)CC1,376.1085,[M+FA]-,15.0,val,NC(=O)C1CCN(C(=O)c2snc(-c3ccccn3)c2N)CC1 +458462,NC(=O)C1CCN(C(=O)c2c(N)c(-c3ccccn3)ns2)CC1,376.1085,[M+FA]-,20.0,val,NC(=O)C1CCN(C(=O)c2snc(-c3ccccn3)c2N)CC1 +458463,NC(=O)C1CCN(C(=O)c2c(N)c(-c3ccccn3)ns2)CC1,332.11757,[M+H]+,20.0,val,NC(=O)C1CCN(C(=O)c2snc(-c3ccccn3)c2N)CC1 +458464,NC(=O)C1CCN(C(=O)c2c(N)c(-c3ccccn3)ns2)CC1,332.11757,[M+H]+,20.0,val,NC(=O)C1CCN(C(=O)c2snc(-c3ccccn3)c2N)CC1 +458465,NC(=O)C1CCN(C(=O)c2c(N)c(-c3ccccn3)ns2)CC1,332.11757,[M+H]+,60.0,val,NC(=O)C1CCN(C(=O)c2snc(-c3ccccn3)c2N)CC1 +458466,NC(=O)C1CCN(C(=O)c2c(N)c(-c3ccccn3)ns2)CC1,332.11757,[M+H]+,30.0,val,NC(=O)C1CCN(C(=O)c2snc(-c3ccccn3)c2N)CC1 +458467,NC(=O)C1CCN(C(=O)c2c(N)c(-c3ccccn3)ns2)CC1,332.11757,[M+H]+,20.0,val,NC(=O)C1CCN(C(=O)c2snc(-c3ccccn3)c2N)CC1 +458468,CCn1nccc1C(=O)NCCn1c(C)nc2c(ccs2)c1=O,332.11757,[M+H]+,20.0,val,CCn1nccc1C(=O)NCCn1c(C)nc2sccc2c1=O +458469,CCn1nccc1C(=O)NCCn1c(C)nc2c(ccs2)c1=O,332.11757,[M+H]+,20.0,val,CCn1nccc1C(=O)NCCn1c(C)nc2sccc2c1=O +458470,CCn1nccc1C(=O)NCCn1c(C)nc2c(ccs2)c1=O,332.11757,[M+H]+,60.0,val,CCn1nccc1C(=O)NCCn1c(C)nc2sccc2c1=O +458471,CCn1nccc1C(=O)NCCn1c(C)nc2c(ccs2)c1=O,332.11757,[M+H]+,30.0,val,CCn1nccc1C(=O)NCCn1c(C)nc2sccc2c1=O +458472,CCn1nccc1C(=O)NCCn1c(C)nc2c(ccs2)c1=O,332.11757,[M+H]+,20.0,val,CCn1nccc1C(=O)NCCn1c(C)nc2sccc2c1=O +458473,CCn1nccc1C(=O)NCCn1c(C)nc2sccc2c1=O,330.10302,[M-H]-,20.0,val,CCn1nccc1C(=O)NCCn1c(C)nc2sccc2c1=O +458474,CCn1nccc1C(=O)NCCn1c(C)nc2sccc2c1=O,330.10302,[M-H]-,20.0,val,CCn1nccc1C(=O)NCCn1c(C)nc2sccc2c1=O +458475,CCn1nccc1C(=O)NCCn1c(C)nc2sccc2c1=O,330.10302,[M-H]-,60.0,val,CCn1nccc1C(=O)NCCn1c(C)nc2sccc2c1=O +458476,CCn1nccc1C(=O)NCCn1c(C)nc2sccc2c1=O,330.10302,[M-H]-,15.0,val,CCn1nccc1C(=O)NCCn1c(C)nc2sccc2c1=O +458477,CCn1nccc1C(=O)NCCn1c(C)nc2sccc2c1=O,330.10302,[M-H]-,20.0,val,CCn1nccc1C(=O)NCCn1c(C)nc2sccc2c1=O +458478,CCn1nccc1C(=O)NCCn1c(C)nc2sccc2c1=O,330.10302,[M-H]-,20.0,val,CCn1nccc1C(=O)NCCn1c(C)nc2sccc2c1=O +458479,CCn1nccc1C(=O)NCCn1c(C)nc2sccc2c1=O,330.10302,[M-H]-,60.0,val,CCn1nccc1C(=O)NCCn1c(C)nc2sccc2c1=O +458480,CCn1nccc1C(=O)NCCn1c(C)nc2sccc2c1=O,376.1085,[M+FA]-,20.0,val,CCn1nccc1C(=O)NCCn1c(C)nc2sccc2c1=O +458481,CCn1nccc1C(=O)NCCn1c(C)nc2sccc2c1=O,376.1085,[M+FA]-,20.0,val,CCn1nccc1C(=O)NCCn1c(C)nc2sccc2c1=O +458482,CCn1nccc1C(=O)NCCn1c(C)nc2sccc2c1=O,376.1085,[M+FA]-,60.0,val,CCn1nccc1C(=O)NCCn1c(C)nc2sccc2c1=O +458483,CCn1nccc1C(=O)NCCn1c(C)nc2sccc2c1=O,376.1085,[M+FA]-,15.0,val,CCn1nccc1C(=O)NCCn1c(C)nc2sccc2c1=O +458484,CCn1nccc1C(=O)NCCn1c(C)nc2sccc2c1=O,376.1085,[M+FA]-,20.0,val,CCn1nccc1C(=O)NCCn1c(C)nc2sccc2c1=O +458485,CCn1nccc1C(=O)NCCn1c(C)nc2sccc2c1=O,332.11757,[M+H]+,20.0,val,CCn1nccc1C(=O)NCCn1c(C)nc2sccc2c1=O +458486,CCn1nccc1C(=O)NCCn1c(C)nc2sccc2c1=O,332.11757,[M+H]+,20.0,val,CCn1nccc1C(=O)NCCn1c(C)nc2sccc2c1=O +458487,CCn1nccc1C(=O)NCCn1c(C)nc2sccc2c1=O,332.11757,[M+H]+,60.0,val,CCn1nccc1C(=O)NCCn1c(C)nc2sccc2c1=O +458488,CCn1nccc1C(=O)NCCn1c(C)nc2sccc2c1=O,332.11757,[M+H]+,30.0,val,CCn1nccc1C(=O)NCCn1c(C)nc2sccc2c1=O +458489,CCn1nccc1C(=O)NCCn1c(C)nc2sccc2c1=O,332.11757,[M+H]+,20.0,val,CCn1nccc1C(=O)NCCn1c(C)nc2sccc2c1=O +458490,CCn1nccc1C(=O)NCCn1c(C)nc2sccc2c1=O,332.11757,[M+H]+,20.0,val,CCn1nccc1C(=O)NCCn1c(C)nc2sccc2c1=O +458491,CCn1nccc1C(=O)NCCn1c(C)nc2sccc2c1=O,332.11757,[M+H]+,60.0,val,CCn1nccc1C(=O)NCCn1c(C)nc2sccc2c1=O +458492,CCn1nccc1C(=O)NCCn1c(C)nc2sccc2c1=O,332.11757,[M+H]+,30.0,val,CCn1nccc1C(=O)NCCn1c(C)nc2sccc2c1=O +458493,Cc1noc(C2CCCCN2Cc2nc(-c3cccs3)no2)n1,332.11757,[M+H]+,20.0,val,Cc1noc(C2CCCCN2Cc2nc(-c3cccs3)no2)n1 +458494,Cc1noc(C2CCCCN2Cc2nc(-c3cccs3)no2)n1,332.11757,[M+H]+,20.0,val,Cc1noc(C2CCCCN2Cc2nc(-c3cccs3)no2)n1 +458495,Cc1noc(C2CCCCN2Cc2nc(-c3cccs3)no2)n1,332.11757,[M+H]+,60.0,val,Cc1noc(C2CCCCN2Cc2nc(-c3cccs3)no2)n1 +458496,Cc1noc(C2CCCCN2Cc2nc(-c3cccs3)no2)n1,332.11757,[M+H]+,15.0,val,Cc1noc(C2CCCCN2Cc2nc(-c3cccs3)no2)n1 +458497,Cc1noc(C2CCCCN2Cc2nc(-c3cccs3)no2)n1,332.11757,[M+H]+,20.0,val,Cc1noc(C2CCCCN2Cc2nc(-c3cccs3)no2)n1 +458498,Cc1noc(C2CCCCN2Cc2nc(-c3cccs3)no2)n1,332.11757,[M+H]+,60.0,val,Cc1noc(C2CCCCN2Cc2nc(-c3cccs3)no2)n1 +458499,Cc1noc(C2CCCCN2Cc2nc(-c3cccs3)no2)n1,332.11757,[M+H]+,20.0,val,Cc1noc(C2CCCCN2Cc2nc(-c3cccs3)no2)n1 +458500,Cc1noc(C2CCCCN2Cc2nc(-c3cccs3)no2)n1,332.11757,[M+H]+,15.0,val,Cc1noc(C2CCCCN2Cc2nc(-c3cccs3)no2)n1 +458501,Cc1c(CNc2c3c4c(CC(C)CC4)sc3ncn2)snn1,330.08526,[M-H]-,20.0,val,Cc1nnsc1CNc1ncnc2sc3c(c12)CCC(C)C3 +458502,Cc1c(CNc2c3c4c(CC(C)CC4)sc3ncn2)snn1,330.08526,[M-H]-,20.0,val,Cc1nnsc1CNc1ncnc2sc3c(c12)CCC(C)C3 +458503,Cc1c(CNc2c3c4c(CC(C)CC4)sc3ncn2)snn1,330.08526,[M-H]-,60.0,val,Cc1nnsc1CNc1ncnc2sc3c(c12)CCC(C)C3 +458504,Cc1c(CNc2c3c4c(CC(C)CC4)sc3ncn2)snn1,330.08526,[M-H]-,30.0,val,Cc1nnsc1CNc1ncnc2sc3c(c12)CCC(C)C3 +458505,Cc1c(CNc2c3c4c(CC(C)CC4)sc3ncn2)snn1,330.08526,[M-H]-,20.0,val,Cc1nnsc1CNc1ncnc2sc3c(c12)CCC(C)C3 +458506,Cc1c(CNc2c3c4c(CC(C)CC4)sc3ncn2)snn1,330.08526,[M-H]-,60.0,val,Cc1nnsc1CNc1ncnc2sc3c(c12)CCC(C)C3 +458507,Cc1c(CNc2c3c4c(CC(C)CC4)sc3ncn2)snn1,330.08526,[M-H]-,30.0,val,Cc1nnsc1CNc1ncnc2sc3c(c12)CCC(C)C3 +458508,Cc1c(CNc2c3c4c(CC(C)CC4)sc3ncn2)snn1,330.08526,[M-H]-,20.0,val,Cc1nnsc1CNc1ncnc2sc3c(c12)CCC(C)C3 +458509,Cc1c(CNc2c3c4c(CC(C)CC4)sc3ncn2)snn1,366.06194,[M+Cl]-,20.0,val,Cc1nnsc1CNc1ncnc2sc3c(c12)CCC(C)C3 +458510,Cc1c(CNc2c3c4c(CC(C)CC4)sc3ncn2)snn1,366.06194,[M+Cl]-,20.0,val,Cc1nnsc1CNc1ncnc2sc3c(c12)CCC(C)C3 +458511,Cc1c(CNc2c3c4c(CC(C)CC4)sc3ncn2)snn1,366.06194,[M+Cl]-,20.0,val,Cc1nnsc1CNc1ncnc2sc3c(c12)CCC(C)C3 +458512,Cc1c(CNc2c3c4c(CC(C)CC4)sc3ncn2)snn1,376.09074,[M+FA]-,15.0,val,Cc1nnsc1CNc1ncnc2sc3c(c12)CCC(C)C3 +458513,Cc1c(CNc2c3c4c(CC(C)CC4)sc3ncn2)snn1,376.09074,[M+FA]-,15.0,val,Cc1nnsc1CNc1ncnc2sc3c(c12)CCC(C)C3 +458514,Cc1c(CNc2c3c4c(CC(C)CC4)sc3ncn2)snn1,376.09074,[M+FA]-,20.0,val,Cc1nnsc1CNc1ncnc2sc3c(c12)CCC(C)C3 +458515,Cc1c(CNc2c3c4c(CC(C)CC4)sc3ncn2)snn1,376.09074,[M+FA]-,15.0,val,Cc1nnsc1CNc1ncnc2sc3c(c12)CCC(C)C3 +458516,Cc1c(CNc2c3c4c(CC(C)CC4)sc3ncn2)snn1,332.09981,[M+H]+,15.0,val,Cc1nnsc1CNc1ncnc2sc3c(c12)CCC(C)C3 +458517,Cc1c(CNc2c3c4c(CC(C)CC4)sc3ncn2)snn1,332.09981,[M+H]+,15.0,val,Cc1nnsc1CNc1ncnc2sc3c(c12)CCC(C)C3 +458518,Cc1c(CNc2c3c4c(CC(C)CC4)sc3ncn2)snn1,332.09981,[M+H]+,20.0,val,Cc1nnsc1CNc1ncnc2sc3c(c12)CCC(C)C3 +458519,Cc1c(CNc2c3c4c(CC(C)CC4)sc3ncn2)snn1,332.09981,[M+H]+,60.0,val,Cc1nnsc1CNc1ncnc2sc3c(c12)CCC(C)C3 +458520,Cc1c(CNc2c3c4c(CC(C)CC4)sc3ncn2)snn1,332.09981,[M+H]+,15.0,val,Cc1nnsc1CNc1ncnc2sc3c(c12)CCC(C)C3 +458521,CCc1nnc(C2CCN(c3ncnc4ccsc34)CC2)s1,332.09981,[M+H]+,20.0,val,CCc1nnc(C2CCN(c3ncnc4ccsc34)CC2)s1 +458522,CCc1nnc(C2CCN(c3ncnc4ccsc34)CC2)s1,332.09981,[M+H]+,20.0,val,CCc1nnc(C2CCN(c3ncnc4ccsc34)CC2)s1 +458523,CCc1nnc(C2CCN(c3ncnc4ccsc34)CC2)s1,332.09981,[M+H]+,60.0,val,CCc1nnc(C2CCN(c3ncnc4ccsc34)CC2)s1 +458524,CCc1nnc(C2CCN(c3ncnc4ccsc34)CC2)s1,332.09981,[M+H]+,20.0,val,CCc1nnc(C2CCN(c3ncnc4ccsc34)CC2)s1 +458525,CCc1nnc(C2CCN(c3ncnc4ccsc34)CC2)s1,332.09981,[M+H]+,60.0,val,CCc1nnc(C2CCN(c3ncnc4ccsc34)CC2)s1 +458526,CCc1nnc(C2CCN(c3ncnc4ccsc34)CC2)s1,332.09981,[M+H]+,20.0,val,CCc1nnc(C2CCN(c3ncnc4ccsc34)CC2)s1 +458527,CS(=O)(=O)c1cc(C(=O)O)cc(NC(=O)CC2C=CCC2)c1,322.07547,[M-H]-,20.0,val,CS(=O)(=O)c1cc(NC(=O)CC2C=CCC2)cc(C(=O)O)c1 +458528,CS(=O)(=O)c1cc(C(=O)O)cc(NC(=O)CC2C=CCC2)c1,322.07547,[M-H]-,20.0,val,CS(=O)(=O)c1cc(NC(=O)CC2C=CCC2)cc(C(=O)O)c1 +458529,CS(=O)(=O)c1cc(C(=O)O)cc(NC(=O)CC2C=CCC2)c1,322.07547,[M-H]-,60.0,val,CS(=O)(=O)c1cc(NC(=O)CC2C=CCC2)cc(C(=O)O)c1 +458530,CS(=O)(=O)c1cc(C(=O)O)cc(NC(=O)CC2C=CCC2)c1,322.07547,[M-H]-,30.0,val,CS(=O)(=O)c1cc(NC(=O)CC2C=CCC2)cc(C(=O)O)c1 +458531,CS(=O)(=O)c1cc(C(=O)O)cc(NC(=O)CC2C=CCC2)c1,322.07547,[M-H]-,20.0,val,CS(=O)(=O)c1cc(NC(=O)CC2C=CCC2)cc(C(=O)O)c1 +458532,CS(=O)(=O)c1cc(C(=O)O)cc(NC(=O)CC2C=CCC2)c1,322.07547,[M-H]-,60.0,val,CS(=O)(=O)c1cc(NC(=O)CC2C=CCC2)cc(C(=O)O)c1 +458533,CS(=O)(=O)c1cc(C(=O)O)cc(NC(=O)CC2C=CCC2)c1,322.07547,[M-H]-,30.0,val,CS(=O)(=O)c1cc(NC(=O)CC2C=CCC2)cc(C(=O)O)c1 +458534,CS(=O)(=O)c1cc(C(=O)O)cc(NC(=O)CC2C=CCC2)c1,322.07547,[M-H]-,20.0,val,CS(=O)(=O)c1cc(NC(=O)CC2C=CCC2)cc(C(=O)O)c1 +458535,CS(=O)(=O)c1cc(C(=O)O)cc(NC(=O)CC2C=CCC2)c1,368.08095,[M+FA]-,15.0,val,CS(=O)(=O)c1cc(NC(=O)CC2C=CCC2)cc(C(=O)O)c1 +458536,CS(=O)(=O)c1cc(C(=O)O)cc(NC(=O)CC2C=CCC2)c1,368.08095,[M+FA]-,15.0,val,CS(=O)(=O)c1cc(NC(=O)CC2C=CCC2)cc(C(=O)O)c1 +458537,CS(=O)(=O)c1cc(C(=O)O)cc(NC(=O)CC2C=CCC2)c1,368.08095,[M+FA]-,20.0,val,CS(=O)(=O)c1cc(NC(=O)CC2C=CCC2)cc(C(=O)O)c1 +458538,CS(=O)(=O)c1cc(C(=O)O)cc(NC(=O)CC2C=CCC2)c1,368.08095,[M+FA]-,60.0,val,CS(=O)(=O)c1cc(NC(=O)CC2C=CCC2)cc(C(=O)O)c1 +458539,CS(=O)(=O)c1cc(C(=O)O)cc(NC(=O)CC2C=CCC2)c1,368.08095,[M+FA]-,15.0,val,CS(=O)(=O)c1cc(NC(=O)CC2C=CCC2)cc(C(=O)O)c1 +458540,CS(=O)(=O)c1cc(C(=O)O)cc(NC(=O)CC2C=CCC2)c1,324.09002,[M+H]+,20.0,val,CS(=O)(=O)c1cc(NC(=O)CC2C=CCC2)cc(C(=O)O)c1 +458541,CS(=O)(=O)c1cc(C(=O)O)cc(NC(=O)CC2C=CCC2)c1,324.09002,[M+H]+,20.0,val,CS(=O)(=O)c1cc(NC(=O)CC2C=CCC2)cc(C(=O)O)c1 +458542,CS(=O)(=O)c1cc(C(=O)O)cc(NC(=O)CC2C=CCC2)c1,324.09002,[M+H]+,60.0,val,CS(=O)(=O)c1cc(NC(=O)CC2C=CCC2)cc(C(=O)O)c1 +458543,CS(=O)(=O)c1cc(C(=O)O)cc(NC(=O)CC2C=CCC2)c1,324.09002,[M+H]+,30.0,val,CS(=O)(=O)c1cc(NC(=O)CC2C=CCC2)cc(C(=O)O)c1 +458544,CS(=O)(=O)c1cc(C(=O)O)cc(NC(=O)CC2C=CCC2)c1,324.09002,[M+H]+,20.0,val,CS(=O)(=O)c1cc(NC(=O)CC2C=CCC2)cc(C(=O)O)c1 +458545,COC(=O)c1cc(C)sc1NC(=O)C1CC=CCC1C(=O)O,322.07547,[M-H]-,20.0,val,COC(=O)c1cc(C)sc1NC(=O)C1CC=CCC1C(=O)O +458546,COC(=O)c1cc(C)sc1NC(=O)C1CC=CCC1C(=O)O,322.07547,[M-H]-,20.0,val,COC(=O)c1cc(C)sc1NC(=O)C1CC=CCC1C(=O)O +458547,COC(=O)c1cc(C)sc1NC(=O)C1CC=CCC1C(=O)O,322.07547,[M-H]-,30.0,val,COC(=O)c1cc(C)sc1NC(=O)C1CC=CCC1C(=O)O +458548,COC(=O)c1cc(C)sc1NC(=O)C1CC=CCC1C(=O)O,322.07547,[M-H]-,60.0,val,COC(=O)c1cc(C)sc1NC(=O)C1CC=CCC1C(=O)O +458549,COC(=O)c1cc(C)sc1NC(=O)C1CC=CCC1C(=O)O,322.07547,[M-H]-,15.0,val,COC(=O)c1cc(C)sc1NC(=O)C1CC=CCC1C(=O)O +458550,COC(=O)c1cc(C)sc1NC(=O)C1CC=CCC1C(=O)O,322.07547,[M-H]-,20.0,val,COC(=O)c1cc(C)sc1NC(=O)C1CC=CCC1C(=O)O +458551,COC(=O)c1cc(C)sc1NC(=O)C1CC=CCC1C(=O)O,322.07547,[M-H]-,20.0,val,COC(=O)c1cc(C)sc1NC(=O)C1CC=CCC1C(=O)O +458552,COC(=O)c1cc(C)sc1NC(=O)C1CC=CCC1C(=O)O,322.07547,[M-H]-,60.0,val,COC(=O)c1cc(C)sc1NC(=O)C1CC=CCC1C(=O)O +458553,COC(=O)c1cc(C)sc1NC(=O)C1CC=CCC1C(=O)O,324.09002,[M+H]+,20.0,val,COC(=O)c1cc(C)sc1NC(=O)C1CC=CCC1C(=O)O +458554,COC(=O)c1cc(C)sc1NC(=O)C1CC=CCC1C(=O)O,324.09002,[M+H]+,20.0,val,COC(=O)c1cc(C)sc1NC(=O)C1CC=CCC1C(=O)O +458555,COC(=O)c1cc(C)sc1NC(=O)C1CC=CCC1C(=O)O,324.09002,[M+H]+,60.0,val,COC(=O)c1cc(C)sc1NC(=O)C1CC=CCC1C(=O)O +458556,COC(=O)c1cc(C)sc1NC(=O)C1CC=CCC1C(=O)O,324.09002,[M+H]+,15.0,val,COC(=O)c1cc(C)sc1NC(=O)C1CC=CCC1C(=O)O +458557,COC(=O)c1cc(C)sc1NC(=O)C1CC=CCC1C(=O)O,324.09002,[M+H]+,20.0,val,COC(=O)c1cc(C)sc1NC(=O)C1CC=CCC1C(=O)O +458558,C[C@@H](c1nc(C2(c3ccccc3Br)CC2)no1)N(C)C,336.0706,[M+H]+,20.0,val,C[C@@H](c1nc(C2(c3ccccc3Br)CC2)no1)N(C)C +458559,C[C@@H](c1nc(C2(c3ccccc3Br)CC2)no1)N(C)C,336.0706,[M+H]+,20.0,val,C[C@@H](c1nc(C2(c3ccccc3Br)CC2)no1)N(C)C +458560,C[C@@H](c1nc(C2(c3ccccc3Br)CC2)no1)N(C)C,336.0706,[M+H]+,60.0,val,C[C@@H](c1nc(C2(c3ccccc3Br)CC2)no1)N(C)C +458561,C[C@@H](c1nc(C2(c3ccccc3Br)CC2)no1)N(C)C,336.0706,[M+H]+,15.0,val,C[C@@H](c1nc(C2(c3ccccc3Br)CC2)no1)N(C)C +458562,C[C@@H](c1nc(C2(c3ccccc3Br)CC2)no1)N(C)C,336.0706,[M+H]+,20.0,val,C[C@@H](c1nc(C2(c3ccccc3Br)CC2)no1)N(C)C +458563,Cc1nc2nc(N3CCC(O)CC3)ccc2c(C)c1Br,336.0706,[M+H]+,20.0,val,Cc1nc2nc(N3CCC(O)CC3)ccc2c(C)c1Br +458564,Cc1nc2nc(N3CCC(O)CC3)ccc2c(C)c1Br,336.0706,[M+H]+,20.0,val,Cc1nc2nc(N3CCC(O)CC3)ccc2c(C)c1Br +458565,Cc1nc2nc(N3CCC(O)CC3)ccc2c(C)c1Br,336.0706,[M+H]+,60.0,val,Cc1nc2nc(N3CCC(O)CC3)ccc2c(C)c1Br +458566,Cc1nc2nc(N3CCC(O)CC3)ccc2c(C)c1Br,336.0706,[M+H]+,20.0,val,Cc1nc2nc(N3CCC(O)CC3)ccc2c(C)c1Br +458567,Cc1nc2nc(N3CCC(O)CC3)ccc2c(C)c1Br,336.0706,[M+H]+,60.0,val,Cc1nc2nc(N3CCC(O)CC3)ccc2c(C)c1Br +458568,Brc1cnn(CC2CN(CCOc3ccccc3)C2)c1,336.0706,[M+H]+,20.0,val,Brc1cnn(CC2CN(CCOc3ccccc3)C2)c1 +458569,Brc1cnn(CC2CN(CCOc3ccccc3)C2)c1,336.0706,[M+H]+,20.0,val,Brc1cnn(CC2CN(CCOc3ccccc3)C2)c1 +458570,Brc1cnn(CC2CN(CCOc3ccccc3)C2)c1,336.0706,[M+H]+,45.0,val,Brc1cnn(CC2CN(CCOc3ccccc3)C2)c1 +458571,Brc1cnn(CC2CN(CCOc3ccccc3)C2)c1,336.0706,[M+H]+,60.0,val,Brc1cnn(CC2CN(CCOc3ccccc3)C2)c1 +458572,Brc1cnn(CC2CN(CCOc3ccccc3)C2)c1,336.0706,[M+H]+,20.0,val,Brc1cnn(CC2CN(CCOc3ccccc3)C2)c1 +458573,Brc1cnn(CC2CN(CCOc3ccccc3)C2)c1,336.0706,[M+H]+,45.0,val,Brc1cnn(CC2CN(CCOc3ccccc3)C2)c1 +458574,Brc1cnn(CC2CN(CCOc3ccccc3)C2)c1,336.0706,[M+H]+,20.0,val,Brc1cnn(CC2CN(CCOc3ccccc3)C2)c1 +458575,Brc1cnn(CC2CN(CCOc3ccccc3)C2)c1,336.0706,[M+H]+,60.0,val,Brc1cnn(CC2CN(CCOc3ccccc3)C2)c1 +458576,COc1ccc(CN2CC(Cn3cc(Br)cn3)C2)cc1,336.0706,[M+H]+,20.0,val,COc1ccc(CN2CC(Cn3cc(Br)cn3)C2)cc1 +458577,COc1ccc(CN2CC(Cn3cc(Br)cn3)C2)cc1,336.0706,[M+H]+,20.0,val,COc1ccc(CN2CC(Cn3cc(Br)cn3)C2)cc1 +458578,COc1ccc(CN2CC(Cn3cc(Br)cn3)C2)cc1,336.0706,[M+H]+,60.0,val,COc1ccc(CN2CC(Cn3cc(Br)cn3)C2)cc1 +458579,COc1ccc(CN2CC(Cn3cc(Br)cn3)C2)cc1,336.0706,[M+H]+,30.0,val,COc1ccc(CN2CC(Cn3cc(Br)cn3)C2)cc1 +458580,COc1ccc(CN2CC(Cn3cc(Br)cn3)C2)cc1,336.0706,[M+H]+,20.0,val,COc1ccc(CN2CC(Cn3cc(Br)cn3)C2)cc1 +458581,COc1ccc(CN2CC(Cn3cc(Br)cn3)C2)cc1,336.0706,[M+H]+,60.0,val,COc1ccc(CN2CC(Cn3cc(Br)cn3)C2)cc1 +458582,COc1ccc(CN2CC(Cn3cc(Br)cn3)C2)cc1,336.0706,[M+H]+,30.0,val,COc1ccc(CN2CC(Cn3cc(Br)cn3)C2)cc1 +458583,COc1ccc(CN2CC(Cn3cc(Br)cn3)C2)cc1,336.0706,[M+H]+,20.0,val,COc1ccc(CN2CC(Cn3cc(Br)cn3)C2)cc1 +458584,Cc1ccc(C(C)NC(=O)c2nn(C)c(C)c2Br)cc1,336.0706,[M+H]+,20.0,val,Cc1ccc(C(C)NC(=O)c2nn(C)c(C)c2Br)cc1 +458585,Cc1ccc(C(C)NC(=O)c2nn(C)c(C)c2Br)cc1,336.0706,[M+H]+,20.0,val,Cc1ccc(C(C)NC(=O)c2nn(C)c(C)c2Br)cc1 +458586,Cc1ccc(C(C)NC(=O)c2nn(C)c(C)c2Br)cc1,336.0706,[M+H]+,60.0,val,Cc1ccc(C(C)NC(=O)c2nn(C)c(C)c2Br)cc1 +458587,Cc1ccc(C(C)NC(=O)c2nn(C)c(C)c2Br)cc1,336.0706,[M+H]+,15.0,val,Cc1ccc(C(C)NC(=O)c2nn(C)c(C)c2Br)cc1 +458588,Cc1ccc(C(C)NC(=O)c2nn(C)c(C)c2Br)cc1,336.0706,[M+H]+,20.0,val,Cc1ccc(C(C)NC(=O)c2nn(C)c(C)c2Br)cc1 +458589,Cc1nc(C)c(CN2CCC(Oc3ccncc3Br)C2)s1,368.04267,[M+H]+,15.0,val,Cc1nc(C)c(CN2CCC(Oc3ccncc3Br)C2)s1 +458590,Cc1nc(C)c(CN2CCC(Oc3ccncc3Br)C2)s1,368.04267,[M+H]+,15.0,val,Cc1nc(C)c(CN2CCC(Oc3ccncc3Br)C2)s1 +458591,Cc1nc(C)c(CN2CCC(Oc3ccncc3Br)C2)s1,368.04267,[M+H]+,20.0,val,Cc1nc(C)c(CN2CCC(Oc3ccncc3Br)C2)s1 +458592,Cc1nc(C)c(CN2CCC(Oc3ccncc3Br)C2)s1,368.04267,[M+H]+,60.0,val,Cc1nc(C)c(CN2CCC(Oc3ccncc3Br)C2)s1 +458593,Cc1nc(C)c(CN2CCC(Oc3ccncc3Br)C2)s1,368.04267,[M+H]+,15.0,val,Cc1nc(C)c(CN2CCC(Oc3ccncc3Br)C2)s1 +458594,Brc1ccc(CN2CCCC(COc3ncccn3)C2)s1,368.04267,[M+H]+,20.0,val,Brc1ccc(CN2CCCC(COc3ncccn3)C2)s1 +458595,Brc1ccc(CN2CCCC(COc3ncccn3)C2)s1,368.04267,[M+H]+,20.0,val,Brc1ccc(CN2CCCC(COc3ncccn3)C2)s1 +458596,Brc1ccc(CN2CCCC(COc3ncccn3)C2)s1,368.04267,[M+H]+,60.0,val,Brc1ccc(CN2CCCC(COc3ncccn3)C2)s1 +458597,Brc1ccc(CN2CCCC(COc3ncccn3)C2)s1,368.04267,[M+H]+,30.0,val,Brc1ccc(CN2CCCC(COc3ncccn3)C2)s1 +458598,Brc1ccc(CN2CCCC(COc3ncccn3)C2)s1,368.04267,[M+H]+,20.0,val,Brc1ccc(CN2CCCC(COc3ncccn3)C2)s1 +458599,Brc1ccc(CN2CCCC(COc3ncccn3)C2)s1,368.04267,[M+H]+,60.0,val,Brc1ccc(CN2CCCC(COc3ncccn3)C2)s1 +458600,Brc1ccc(CN2CCCC(COc3ncccn3)C2)s1,368.04267,[M+H]+,30.0,val,Brc1ccc(CN2CCCC(COc3ncccn3)C2)s1 +458601,Brc1ccc(CN2CCCC(COc3ncccn3)C2)s1,368.04267,[M+H]+,20.0,val,Brc1ccc(CN2CCCC(COc3ncccn3)C2)s1 +458602,C[C@]1(C(=O)NS(=O)(=O)Cc2cc(Cl)ccc2)C[C@H]2CC[C@@H]1O2,342.05723,[M-H]-,20.0,val,C[C@]1(C(=O)NS(=O)(=O)Cc2cccc(Cl)c2)C[C@H]2CC[C@@H]1O2 +458603,C[C@]1(C(=O)NS(=O)(=O)Cc2cc(Cl)ccc2)C[C@H]2CC[C@@H]1O2,342.05723,[M-H]-,20.0,val,C[C@]1(C(=O)NS(=O)(=O)Cc2cccc(Cl)c2)C[C@H]2CC[C@@H]1O2 +458604,C[C@]1(C(=O)NS(=O)(=O)Cc2cc(Cl)ccc2)C[C@H]2CC[C@@H]1O2,342.05723,[M-H]-,60.0,val,C[C@]1(C(=O)NS(=O)(=O)Cc2cccc(Cl)c2)C[C@H]2CC[C@@H]1O2 +458605,C[C@]1(C(=O)NS(=O)(=O)Cc2cc(Cl)ccc2)C[C@H]2CC[C@@H]1O2,342.05723,[M-H]-,20.0,val,C[C@]1(C(=O)NS(=O)(=O)Cc2cccc(Cl)c2)C[C@H]2CC[C@@H]1O2 +458606,C[C@]1(C(=O)NS(=O)(=O)Cc2cc(Cl)ccc2)C[C@H]2CC[C@@H]1O2,342.05723,[M-H]-,45.0,val,C[C@]1(C(=O)NS(=O)(=O)Cc2cccc(Cl)c2)C[C@H]2CC[C@@H]1O2 +458607,C[C@]1(C(=O)NS(=O)(=O)Cc2cc(Cl)ccc2)C[C@H]2CC[C@@H]1O2,342.05723,[M-H]-,60.0,val,C[C@]1(C(=O)NS(=O)(=O)Cc2cccc(Cl)c2)C[C@H]2CC[C@@H]1O2 +458608,C[C@]1(C(=O)NS(=O)(=O)Cc2cc(Cl)ccc2)C[C@H]2CC[C@@H]1O2,342.05723,[M-H]-,20.0,val,C[C@]1(C(=O)NS(=O)(=O)Cc2cccc(Cl)c2)C[C@H]2CC[C@@H]1O2 +458609,C[C@]1(C(=O)NS(=O)(=O)Cc2cc(Cl)ccc2)C[C@H]2CC[C@@H]1O2,342.05723,[M-H]-,45.0,val,C[C@]1(C(=O)NS(=O)(=O)Cc2cccc(Cl)c2)C[C@H]2CC[C@@H]1O2 +458610,CC(O)(CNS(=O)(=O)Cc1ccccc1Cl)Cc1ccco1,342.05723,[M-H]-,20.0,val,CC(O)(CNS(=O)(=O)Cc1ccccc1Cl)Cc1ccco1 +458611,CC(O)(CNS(=O)(=O)Cc1ccccc1Cl)Cc1ccco1,342.05723,[M-H]-,20.0,val,CC(O)(CNS(=O)(=O)Cc1ccccc1Cl)Cc1ccco1 +458612,CC(O)(CNS(=O)(=O)Cc1ccccc1Cl)Cc1ccco1,342.05723,[M-H]-,60.0,val,CC(O)(CNS(=O)(=O)Cc1ccccc1Cl)Cc1ccco1 +458613,CC(O)(CNS(=O)(=O)Cc1ccccc1Cl)Cc1ccco1,342.05723,[M-H]-,30.0,val,CC(O)(CNS(=O)(=O)Cc1ccccc1Cl)Cc1ccco1 +458614,CC(O)(CNS(=O)(=O)Cc1ccccc1Cl)Cc1ccco1,342.05723,[M-H]-,20.0,val,CC(O)(CNS(=O)(=O)Cc1ccccc1Cl)Cc1ccco1 +458615,CC(O)(CNS(=O)(=O)Cc1ccccc1Cl)Cc1ccco1,342.05723,[M-H]-,60.0,val,CC(O)(CNS(=O)(=O)Cc1ccccc1Cl)Cc1ccco1 +458616,CC(O)(CNS(=O)(=O)Cc1ccccc1Cl)Cc1ccco1,342.05723,[M-H]-,30.0,val,CC(O)(CNS(=O)(=O)Cc1ccccc1Cl)Cc1ccco1 +458617,CC(O)(CNS(=O)(=O)Cc1ccccc1Cl)Cc1ccco1,342.05723,[M-H]-,20.0,val,CC(O)(CNS(=O)(=O)Cc1ccccc1Cl)Cc1ccco1 +458618,CN(C)c1ncc(NC(=O)Nc2cc(F)cc(F)c2)c(N(C)C)n1,335.14374,[M-H]-,20.0,val,CN(C)c1ncc(NC(=O)Nc2cc(F)cc(F)c2)c(N(C)C)n1 +458619,CN(C)c1ncc(NC(=O)Nc2cc(F)cc(F)c2)c(N(C)C)n1,335.14374,[M-H]-,20.0,val,CN(C)c1ncc(NC(=O)Nc2cc(F)cc(F)c2)c(N(C)C)n1 +458620,CN(C)c1ncc(NC(=O)Nc2cc(F)cc(F)c2)c(N(C)C)n1,335.14374,[M-H]-,60.0,val,CN(C)c1ncc(NC(=O)Nc2cc(F)cc(F)c2)c(N(C)C)n1 +458621,CN(C)c1ncc(NC(=O)Nc2cc(F)cc(F)c2)c(N(C)C)n1,335.14374,[M-H]-,15.0,val,CN(C)c1ncc(NC(=O)Nc2cc(F)cc(F)c2)c(N(C)C)n1 +458622,CN(C)c1ncc(NC(=O)Nc2cc(F)cc(F)c2)c(N(C)C)n1,335.14374,[M-H]-,20.0,val,CN(C)c1ncc(NC(=O)Nc2cc(F)cc(F)c2)c(N(C)C)n1 +458623,CN(C)c1ncc(NC(=O)Nc2cc(F)cc(F)c2)c(N(C)C)n1,335.14374,[M-H]-,20.0,val,CN(C)c1ncc(NC(=O)Nc2cc(F)cc(F)c2)c(N(C)C)n1 +458624,CN(C)c1ncc(NC(=O)Nc2cc(F)cc(F)c2)c(N(C)C)n1,335.14374,[M-H]-,15.0,val,CN(C)c1ncc(NC(=O)Nc2cc(F)cc(F)c2)c(N(C)C)n1 +458625,CN(C)c1ncc(NC(=O)Nc2cc(F)cc(F)c2)c(N(C)C)n1,335.14374,[M-H]-,60.0,val,CN(C)c1ncc(NC(=O)Nc2cc(F)cc(F)c2)c(N(C)C)n1 +458626,CN(C)c1ncc(NC(=O)Nc2cc(F)cc(F)c2)c(N(C)C)n1,371.12042,[M+Cl]-,20.0,val,CN(C)c1ncc(NC(=O)Nc2cc(F)cc(F)c2)c(N(C)C)n1 +458627,CN(C)c1ncc(NC(=O)Nc2cc(F)cc(F)c2)c(N(C)C)n1,371.12042,[M+Cl]-,20.0,val,CN(C)c1ncc(NC(=O)Nc2cc(F)cc(F)c2)c(N(C)C)n1 +458628,CN(C)c1ncc(NC(=O)Nc2cc(F)cc(F)c2)c(N(C)C)n1,371.12042,[M+Cl]-,60.0,val,CN(C)c1ncc(NC(=O)Nc2cc(F)cc(F)c2)c(N(C)C)n1 +458629,CN(C)c1ncc(NC(=O)Nc2cc(F)cc(F)c2)c(N(C)C)n1,371.12042,[M+Cl]-,15.0,val,CN(C)c1ncc(NC(=O)Nc2cc(F)cc(F)c2)c(N(C)C)n1 +458630,CN(C)c1ncc(NC(=O)Nc2cc(F)cc(F)c2)c(N(C)C)n1,371.12042,[M+Cl]-,20.0,val,CN(C)c1ncc(NC(=O)Nc2cc(F)cc(F)c2)c(N(C)C)n1 +458631,CN(C)c1ncc(NC(=O)Nc2cc(F)cc(F)c2)c(N(C)C)n1,371.12042,[M+Cl]-,60.0,val,CN(C)c1ncc(NC(=O)Nc2cc(F)cc(F)c2)c(N(C)C)n1 +458632,CN(C)c1ncc(NC(=O)Nc2cc(F)cc(F)c2)c(N(C)C)n1,371.12042,[M+Cl]-,20.0,val,CN(C)c1ncc(NC(=O)Nc2cc(F)cc(F)c2)c(N(C)C)n1 +458633,CN(C)c1ncc(NC(=O)Nc2cc(F)cc(F)c2)c(N(C)C)n1,371.12042,[M+Cl]-,15.0,val,CN(C)c1ncc(NC(=O)Nc2cc(F)cc(F)c2)c(N(C)C)n1 +458634,CN(C)c1ncc(NC(=O)Nc2cc(F)cc(F)c2)c(N(C)C)n1,381.14922,[M+FA]-,20.0,val,CN(C)c1ncc(NC(=O)Nc2cc(F)cc(F)c2)c(N(C)C)n1 +458635,CN(C)c1ncc(NC(=O)Nc2cc(F)cc(F)c2)c(N(C)C)n1,381.14922,[M+FA]-,20.0,val,CN(C)c1ncc(NC(=O)Nc2cc(F)cc(F)c2)c(N(C)C)n1 +458636,CN(C)c1ncc(NC(=O)Nc2cc(F)cc(F)c2)c(N(C)C)n1,381.14922,[M+FA]-,60.0,val,CN(C)c1ncc(NC(=O)Nc2cc(F)cc(F)c2)c(N(C)C)n1 +458637,CN(C)c1ncc(NC(=O)Nc2cc(F)cc(F)c2)c(N(C)C)n1,381.14922,[M+FA]-,15.0,val,CN(C)c1ncc(NC(=O)Nc2cc(F)cc(F)c2)c(N(C)C)n1 +458638,CN(C)c1ncc(NC(=O)Nc2cc(F)cc(F)c2)c(N(C)C)n1,381.14922,[M+FA]-,20.0,val,CN(C)c1ncc(NC(=O)Nc2cc(F)cc(F)c2)c(N(C)C)n1 +458639,CN(C)c1ncc(NC(=O)Nc2cc(F)cc(F)c2)c(N(C)C)n1,381.14922,[M+FA]-,60.0,val,CN(C)c1ncc(NC(=O)Nc2cc(F)cc(F)c2)c(N(C)C)n1 +458640,CN(C)c1ncc(NC(=O)Nc2cc(F)cc(F)c2)c(N(C)C)n1,381.14922,[M+FA]-,20.0,val,CN(C)c1ncc(NC(=O)Nc2cc(F)cc(F)c2)c(N(C)C)n1 +458641,CN(C)c1ncc(NC(=O)Nc2cc(F)cc(F)c2)c(N(C)C)n1,381.14922,[M+FA]-,15.0,val,CN(C)c1ncc(NC(=O)Nc2cc(F)cc(F)c2)c(N(C)C)n1 +458642,CC(C)c1nc(N2CCN(c3ncncc3F)CC2)[nH]c(=O)c1F,335.14374,[M-H]-,20.0,val,CC(C)c1nc(N2CCN(c3ncncc3F)CC2)[nH]c(=O)c1F +458643,CC(C)c1nc(N2CCN(c3ncncc3F)CC2)[nH]c(=O)c1F,335.14374,[M-H]-,20.0,val,CC(C)c1nc(N2CCN(c3ncncc3F)CC2)[nH]c(=O)c1F +458644,CC(C)c1nc(N2CCN(c3ncncc3F)CC2)[nH]c(=O)c1F,335.14374,[M-H]-,45.0,val,CC(C)c1nc(N2CCN(c3ncncc3F)CC2)[nH]c(=O)c1F +458645,CC(C)c1nc(N2CCN(c3ncncc3F)CC2)[nH]c(=O)c1F,335.14374,[M-H]-,60.0,val,CC(C)c1nc(N2CCN(c3ncncc3F)CC2)[nH]c(=O)c1F +458646,CC(C)c1nc(N2CCN(c3ncncc3F)CC2)[nH]c(=O)c1F,335.14374,[M-H]-,20.0,val,CC(C)c1nc(N2CCN(c3ncncc3F)CC2)[nH]c(=O)c1F +458647,CC(C)c1nc(N2CCN(c3ncncc3F)CC2)[nH]c(=O)c1F,335.14374,[M-H]-,45.0,val,CC(C)c1nc(N2CCN(c3ncncc3F)CC2)[nH]c(=O)c1F +458648,CC(C)c1nc(N2CCN(c3ncncc3F)CC2)[nH]c(=O)c1F,335.14374,[M-H]-,60.0,val,CC(C)c1nc(N2CCN(c3ncncc3F)CC2)[nH]c(=O)c1F +458649,CC(C)c1nc(N2CCN(c3ncncc3F)CC2)[nH]c(=O)c1F,335.14374,[M-H]-,20.0,val,CC(C)c1nc(N2CCN(c3ncncc3F)CC2)[nH]c(=O)c1F +458650,CC(C)c1nc(N2CCN(c3ncncc3F)CC2)[nH]c(=O)c1F,337.15829,[M+H]+,20.0,val,CC(C)c1nc(N2CCN(c3ncncc3F)CC2)[nH]c(=O)c1F +458651,CC(C)c1nc(N2CCN(c3ncncc3F)CC2)[nH]c(=O)c1F,337.15829,[M+H]+,20.0,val,CC(C)c1nc(N2CCN(c3ncncc3F)CC2)[nH]c(=O)c1F +458652,CC(C)c1nc(N2CCN(c3ncncc3F)CC2)[nH]c(=O)c1F,337.15829,[M+H]+,45.0,val,CC(C)c1nc(N2CCN(c3ncncc3F)CC2)[nH]c(=O)c1F +458653,CC(C)c1nc(N2CCN(c3ncncc3F)CC2)[nH]c(=O)c1F,337.15829,[M+H]+,60.0,val,CC(C)c1nc(N2CCN(c3ncncc3F)CC2)[nH]c(=O)c1F +458654,CC(C)c1nc(N2CCN(c3ncncc3F)CC2)[nH]c(=O)c1F,337.15829,[M+H]+,20.0,val,CC(C)c1nc(N2CCN(c3ncncc3F)CC2)[nH]c(=O)c1F +458655,CC(C)c1nc(N2CCN(c3ncncc3F)CC2)[nH]c(=O)c1F,337.15829,[M+H]+,45.0,val,CC(C)c1nc(N2CCN(c3ncncc3F)CC2)[nH]c(=O)c1F +458656,CC(C)c1nc(N2CCN(c3ncncc3F)CC2)[nH]c(=O)c1F,337.15829,[M+H]+,60.0,val,CC(C)c1nc(N2CCN(c3ncncc3F)CC2)[nH]c(=O)c1F +458657,CC(C)c1nc(N2CCN(c3ncncc3F)CC2)[nH]c(=O)c1F,337.15829,[M+H]+,20.0,val,CC(C)c1nc(N2CCN(c3ncncc3F)CC2)[nH]c(=O)c1F +458658,Cc1cc(C)nc(N2CCN(c3nc(C(F)F)cc(=O)[nH]3)CC2)n1,337.15829,[M+H]+,20.0,val,Cc1cc(C)nc(N2CCN(c3nc(C(F)F)cc(=O)[nH]3)CC2)n1 +458659,Cc1cc(C)nc(N2CCN(c3nc(C(F)F)cc(=O)[nH]3)CC2)n1,337.15829,[M+H]+,20.0,val,Cc1cc(C)nc(N2CCN(c3nc(C(F)F)cc(=O)[nH]3)CC2)n1 +458660,Cc1cc(C)nc(N2CCN(c3nc(C(F)F)cc(=O)[nH]3)CC2)n1,337.15829,[M+H]+,45.0,val,Cc1cc(C)nc(N2CCN(c3nc(C(F)F)cc(=O)[nH]3)CC2)n1 +458661,Cc1cc(C)nc(N2CCN(c3nc(C(F)F)cc(=O)[nH]3)CC2)n1,337.15829,[M+H]+,60.0,val,Cc1cc(C)nc(N2CCN(c3nc(C(F)F)cc(=O)[nH]3)CC2)n1 +458662,Cc1cc(C)nc(N2CCN(c3nc(C(F)F)cc(=O)[nH]3)CC2)n1,337.15829,[M+H]+,20.0,val,Cc1cc(C)nc(N2CCN(c3nc(C(F)F)cc(=O)[nH]3)CC2)n1 +458663,CN(C)c1ncc(NC(=O)Nc2cc(F)cc(F)c2)c(N(C)C)n1,337.15829,[M+H]+,20.0,val,CN(C)c1ncc(NC(=O)Nc2cc(F)cc(F)c2)c(N(C)C)n1 +458664,CN(C)c1ncc(NC(=O)Nc2cc(F)cc(F)c2)c(N(C)C)n1,337.15829,[M+H]+,20.0,val,CN(C)c1ncc(NC(=O)Nc2cc(F)cc(F)c2)c(N(C)C)n1 +458665,CN(C)c1ncc(NC(=O)Nc2cc(F)cc(F)c2)c(N(C)C)n1,337.15829,[M+H]+,30.0,val,CN(C)c1ncc(NC(=O)Nc2cc(F)cc(F)c2)c(N(C)C)n1 +458666,CN(C)c1ncc(NC(=O)Nc2cc(F)cc(F)c2)c(N(C)C)n1,337.15829,[M+H]+,60.0,val,CN(C)c1ncc(NC(=O)Nc2cc(F)cc(F)c2)c(N(C)C)n1 +458667,CN(C)c1ncc(NC(=O)Nc2cc(F)cc(F)c2)c(N(C)C)n1,337.15829,[M+H]+,20.0,val,CN(C)c1ncc(NC(=O)Nc2cc(F)cc(F)c2)c(N(C)C)n1 +458668,CN(C)c1ncc(NC(=O)Nc2cc(F)cc(F)c2)c(N(C)C)n1,337.15829,[M+H]+,45.0,val,CN(C)c1ncc(NC(=O)Nc2cc(F)cc(F)c2)c(N(C)C)n1 +458669,CN(C)c1ncc(NC(=O)Nc2cc(F)cc(F)c2)c(N(C)C)n1,337.15829,[M+H]+,60.0,val,CN(C)c1ncc(NC(=O)Nc2cc(F)cc(F)c2)c(N(C)C)n1 +458670,CN(C)c1ncc(NC(=O)Nc2cc(F)cc(F)c2)c(N(C)C)n1,337.15829,[M+H]+,20.0,val,CN(C)c1ncc(NC(=O)Nc2cc(F)cc(F)c2)c(N(C)C)n1 +458671,Cc1c(C)c2nnc(C(F)(F)F)n2nc1N1CCC2(CCO2)CC1,342.15362,[M+H]+,20.0,val,Cc1c(N2CCC3(CCO3)CC2)nn2c(C(F)(F)F)nnc2c1C +458672,Cc1c(C)c2nnc(C(F)(F)F)n2nc1N1CCC2(CCO2)CC1,342.15362,[M+H]+,20.0,val,Cc1c(N2CCC3(CCO3)CC2)nn2c(C(F)(F)F)nnc2c1C +458673,Cc1c(C)c2nnc(C(F)(F)F)n2nc1N1CCC2(CCO2)CC1,342.15362,[M+H]+,60.0,val,Cc1c(N2CCC3(CCO3)CC2)nn2c(C(F)(F)F)nnc2c1C +458674,Cc1c(C)c2nnc(C(F)(F)F)n2nc1N1CCC2(CCO2)CC1,342.15362,[M+H]+,20.0,val,Cc1c(N2CCC3(CCO3)CC2)nn2c(C(F)(F)F)nnc2c1C +458675,Cc1c(C)c2nnc(C(F)(F)F)n2nc1N1CCC2(CCO2)CC1,342.15362,[M+H]+,45.0,val,Cc1c(N2CCC3(CCO3)CC2)nn2c(C(F)(F)F)nnc2c1C +458676,Cc1c(C)c2nnc(C(F)(F)F)n2nc1N1CCC2(CCO2)CC1,342.15362,[M+H]+,60.0,val,Cc1c(N2CCC3(CCO3)CC2)nn2c(C(F)(F)F)nnc2c1C +458677,Cc1c(C)c2nnc(C(F)(F)F)n2nc1N1CCC2(CCO2)CC1,342.15362,[M+H]+,20.0,val,Cc1c(N2CCC3(CCO3)CC2)nn2c(C(F)(F)F)nnc2c1C +458678,Cc1c(C)c2nnc(C(F)(F)F)n2nc1N1CCC2(CCO2)CC1,342.15362,[M+H]+,45.0,val,Cc1c(N2CCC3(CCO3)CC2)nn2c(C(F)(F)F)nnc2c1C +458679,Cc1cc(CN2CCN(c3cc(C(F)(F)F)nc(C)n3)CC2)on1,342.15362,[M+H]+,20.0,val,Cc1cc(CN2CCN(c3cc(C(F)(F)F)nc(C)n3)CC2)on1 +458680,Cc1cc(CN2CCN(c3cc(C(F)(F)F)nc(C)n3)CC2)on1,342.15362,[M+H]+,20.0,val,Cc1cc(CN2CCN(c3cc(C(F)(F)F)nc(C)n3)CC2)on1 +458681,Cc1cc(CN2CCN(c3cc(C(F)(F)F)nc(C)n3)CC2)on1,342.15362,[M+H]+,45.0,val,Cc1cc(CN2CCN(c3cc(C(F)(F)F)nc(C)n3)CC2)on1 +458682,Cc1cc(CN2CCN(c3cc(C(F)(F)F)nc(C)n3)CC2)on1,342.15362,[M+H]+,60.0,val,Cc1cc(CN2CCN(c3cc(C(F)(F)F)nc(C)n3)CC2)on1 +458683,Cc1cc(CN2CCN(c3cc(C(F)(F)F)nc(C)n3)CC2)on1,342.15362,[M+H]+,20.0,val,Cc1cc(CN2CCN(c3cc(C(F)(F)F)nc(C)n3)CC2)on1 +458684,Cc1cc(CN2CCN(c3cc(C(F)(F)F)nc(C)n3)CC2)on1,342.15362,[M+H]+,45.0,val,Cc1cc(CN2CCN(c3cc(C(F)(F)F)nc(C)n3)CC2)on1 +458685,Cc1cc(CN2CCN(c3cc(C(F)(F)F)nc(C)n3)CC2)on1,342.15362,[M+H]+,60.0,val,Cc1cc(CN2CCN(c3cc(C(F)(F)F)nc(C)n3)CC2)on1 +458686,Cc1cc(CN2CCN(c3cc(C(F)(F)F)nc(C)n3)CC2)on1,342.15362,[M+H]+,20.0,val,Cc1cc(CN2CCN(c3cc(C(F)(F)F)nc(C)n3)CC2)on1 +458687,CC(NC(=O)C1CCNc2c1nnn2C)c1ccc(F)cc1,348.14774,[M+FA]-,20.0,val,CC(NC(=O)C1CCNc2c1nnn2C)c1ccc(F)cc1 +458688,CC(NC(=O)C1CCNc2c1nnn2C)c1ccc(F)cc1,348.14774,[M+FA]-,20.0,val,CC(NC(=O)C1CCNc2c1nnn2C)c1ccc(F)cc1 +458689,CC(NC(=O)C1CCNc2c1nnn2C)c1ccc(F)cc1,348.14774,[M+FA]-,60.0,val,CC(NC(=O)C1CCNc2c1nnn2C)c1ccc(F)cc1 +458690,CC(NC(=O)C1CCNc2c1nnn2C)c1ccc(F)cc1,348.14774,[M+FA]-,15.0,val,CC(NC(=O)C1CCNc2c1nnn2C)c1ccc(F)cc1 +458691,CC(NC(=O)C1CCNc2c1nnn2C)c1ccc(F)cc1,348.14774,[M+FA]-,20.0,val,CC(NC(=O)C1CCNc2c1nnn2C)c1ccc(F)cc1 +458692,CC(NC(=O)C1CCNc2c1nnn2C)c1ccc(F)cc1,304.15681,[M+H]+,20.0,val,CC(NC(=O)C1CCNc2c1nnn2C)c1ccc(F)cc1 +458693,CC(NC(=O)C1CCNc2c1nnn2C)c1ccc(F)cc1,304.15681,[M+H]+,20.0,val,CC(NC(=O)C1CCNc2c1nnn2C)c1ccc(F)cc1 +458694,CC(NC(=O)C1CCNc2c1nnn2C)c1ccc(F)cc1,304.15681,[M+H]+,60.0,val,CC(NC(=O)C1CCNc2c1nnn2C)c1ccc(F)cc1 +458695,CC(NC(=O)C1CCNc2c1nnn2C)c1ccc(F)cc1,304.15681,[M+H]+,15.0,val,CC(NC(=O)C1CCNc2c1nnn2C)c1ccc(F)cc1 +458696,CC(NC(=O)C1CCNc2c1nnn2C)c1ccc(F)cc1,304.15681,[M+H]+,20.0,val,CC(NC(=O)C1CCNc2c1nnn2C)c1ccc(F)cc1 +458697,CCc1c(F)c(NCCn2cnc(C3CC3)cc2=O)ncn1,304.15681,[M+H]+,20.0,val,CCc1ncnc(NCCn2cnc(C3CC3)cc2=O)c1F +458698,CCc1c(F)c(NCCn2cnc(C3CC3)cc2=O)ncn1,304.15681,[M+H]+,20.0,val,CCc1ncnc(NCCn2cnc(C3CC3)cc2=O)c1F +458699,CCc1c(F)c(NCCn2cnc(C3CC3)cc2=O)ncn1,304.15681,[M+H]+,60.0,val,CCc1ncnc(NCCn2cnc(C3CC3)cc2=O)c1F +458700,CCc1c(F)c(NCCn2cnc(C3CC3)cc2=O)ncn1,304.15681,[M+H]+,30.0,val,CCc1ncnc(NCCn2cnc(C3CC3)cc2=O)c1F +458701,CCc1c(F)c(NCCn2cnc(C3CC3)cc2=O)ncn1,304.15681,[M+H]+,20.0,val,CCc1ncnc(NCCn2cnc(C3CC3)cc2=O)c1F +458702,CCc1c(F)c(NCCn2cnc(C3CC3)cc2=O)ncn1,304.15681,[M+H]+,60.0,val,CCc1ncnc(NCCn2cnc(C3CC3)cc2=O)c1F +458703,CCc1c(F)c(NCCn2cnc(C3CC3)cc2=O)ncn1,304.15681,[M+H]+,30.0,val,CCc1ncnc(NCCn2cnc(C3CC3)cc2=O)c1F +458704,CCc1c(F)c(NCCn2cnc(C3CC3)cc2=O)ncn1,304.15681,[M+H]+,20.0,val,CCc1ncnc(NCCn2cnc(C3CC3)cc2=O)c1F +458705,CCc1ncnc(NCCn2cnc(C3CC3)cc2=O)c1F,304.15681,[M+H]+,20.0,val,CCc1ncnc(NCCn2cnc(C3CC3)cc2=O)c1F +458706,CCc1ncnc(NCCn2cnc(C3CC3)cc2=O)c1F,304.15681,[M+H]+,20.0,val,CCc1ncnc(NCCn2cnc(C3CC3)cc2=O)c1F +458707,CCc1ncnc(NCCn2cnc(C3CC3)cc2=O)c1F,304.15681,[M+H]+,60.0,val,CCc1ncnc(NCCn2cnc(C3CC3)cc2=O)c1F +458708,CCc1ncnc(NCCn2cnc(C3CC3)cc2=O)c1F,304.15681,[M+H]+,30.0,val,CCc1ncnc(NCCn2cnc(C3CC3)cc2=O)c1F +458709,CCc1ncnc(NCCn2cnc(C3CC3)cc2=O)c1F,304.15681,[M+H]+,20.0,val,CCc1ncnc(NCCn2cnc(C3CC3)cc2=O)c1F +458710,CCc1ncnc(NCCn2cnc(C3CC3)cc2=O)c1F,304.15681,[M+H]+,30.0,val,CCc1ncnc(NCCn2cnc(C3CC3)cc2=O)c1F +458711,CCc1ncnc(NCCn2cnc(C3CC3)cc2=O)c1F,304.15681,[M+H]+,20.0,val,CCc1ncnc(NCCn2cnc(C3CC3)cc2=O)c1F +458712,CCc1ncnc(NCCn2cnc(C3CC3)cc2=O)c1F,304.15681,[M+H]+,60.0,val,CCc1ncnc(NCCn2cnc(C3CC3)cc2=O)c1F +458713,Cc1cc(N(C)C)nc(CNC(=O)Nc2ccccc2F)n1,304.15681,[M+H]+,20.0,val,Cc1cc(N(C)C)nc(CNC(=O)Nc2ccccc2F)n1 +458714,Cc1cc(N(C)C)nc(CNC(=O)Nc2ccccc2F)n1,304.15681,[M+H]+,20.0,val,Cc1cc(N(C)C)nc(CNC(=O)Nc2ccccc2F)n1 +458715,Cc1cc(N(C)C)nc(CNC(=O)Nc2ccccc2F)n1,304.15681,[M+H]+,60.0,val,Cc1cc(N(C)C)nc(CNC(=O)Nc2ccccc2F)n1 +458716,Cc1cc(N(C)C)nc(CNC(=O)Nc2ccccc2F)n1,304.15681,[M+H]+,30.0,val,Cc1cc(N(C)C)nc(CNC(=O)Nc2ccccc2F)n1 +458717,Cc1cc(N(C)C)nc(CNC(=O)Nc2ccccc2F)n1,304.15681,[M+H]+,20.0,val,Cc1cc(N(C)C)nc(CNC(=O)Nc2ccccc2F)n1 +458718,Cc1cc(N(C)C)nc(CNC(=O)Nc2ccccc2F)n1,304.15681,[M+H]+,30.0,val,Cc1cc(N(C)C)nc(CNC(=O)Nc2ccccc2F)n1 +458719,Cc1cc(N(C)C)nc(CNC(=O)Nc2ccccc2F)n1,304.15681,[M+H]+,20.0,val,Cc1cc(N(C)C)nc(CNC(=O)Nc2ccccc2F)n1 +458720,Cc1cc(N(C)C)nc(CNC(=O)Nc2ccccc2F)n1,304.15681,[M+H]+,60.0,val,Cc1cc(N(C)C)nc(CNC(=O)Nc2ccccc2F)n1 +458721,Cc1cnc(OCC2CCCN(c3ncc(F)cn3)C2)nc1,304.15681,[M+H]+,20.0,val,Cc1cnc(OCC2CCCN(c3ncc(F)cn3)C2)nc1 +458722,Cc1cnc(OCC2CCCN(c3ncc(F)cn3)C2)nc1,304.15681,[M+H]+,20.0,val,Cc1cnc(OCC2CCCN(c3ncc(F)cn3)C2)nc1 +458723,Cc1cnc(OCC2CCCN(c3ncc(F)cn3)C2)nc1,304.15681,[M+H]+,60.0,val,Cc1cnc(OCC2CCCN(c3ncc(F)cn3)C2)nc1 +458724,Cc1cnc(OCC2CCCN(c3ncc(F)cn3)C2)nc1,304.15681,[M+H]+,15.0,val,Cc1cnc(OCC2CCCN(c3ncc(F)cn3)C2)nc1 +458725,Cc1cnc(OCC2CCCN(c3ncc(F)cn3)C2)nc1,304.15681,[M+H]+,20.0,val,Cc1cnc(OCC2CCCN(c3ncc(F)cn3)C2)nc1 +458726,Cc1cnc(OCC2CCCN(c3ncc(F)cn3)C2)nc1,304.15681,[M+H]+,60.0,val,Cc1cnc(OCC2CCCN(c3ncc(F)cn3)C2)nc1 +458727,Cc1cnc(OCC2CCCN(c3ncc(F)cn3)C2)nc1,304.15681,[M+H]+,15.0,val,Cc1cnc(OCC2CCCN(c3ncc(F)cn3)C2)nc1 +458728,Cc1cnc(OCC2CCCN(c3ncc(F)cn3)C2)nc1,304.15681,[M+H]+,20.0,val,Cc1cnc(OCC2CCCN(c3ncc(F)cn3)C2)nc1 +458729,CCc1cnc(OC2CCN(c3ncc(F)cn3)CC2)nc1,304.15681,[M+H]+,20.0,val,CCc1cnc(OC2CCN(c3ncc(F)cn3)CC2)nc1 +458730,CCc1cnc(OC2CCN(c3ncc(F)cn3)CC2)nc1,304.15681,[M+H]+,20.0,val,CCc1cnc(OC2CCN(c3ncc(F)cn3)CC2)nc1 +458731,CCc1cnc(OC2CCN(c3ncc(F)cn3)CC2)nc1,304.15681,[M+H]+,60.0,val,CCc1cnc(OC2CCN(c3ncc(F)cn3)CC2)nc1 +458732,CCc1cnc(OC2CCN(c3ncc(F)cn3)CC2)nc1,304.15681,[M+H]+,15.0,val,CCc1cnc(OC2CCN(c3ncc(F)cn3)CC2)nc1 +458733,CCc1cnc(OC2CCN(c3ncc(F)cn3)CC2)nc1,304.15681,[M+H]+,20.0,val,CCc1cnc(OC2CCN(c3ncc(F)cn3)CC2)nc1 +458734,Cn1cnnc1N1CCN(C(C(=O)O)c2ccc(F)cc2)CC1,318.13718,[M-H]-,20.0,val,Cn1cnnc1N1CCN(C(C(=O)O)c2ccc(F)cc2)CC1 +458735,Cn1cnnc1N1CCN(C(C(=O)O)c2ccc(F)cc2)CC1,318.13718,[M-H]-,20.0,val,Cn1cnnc1N1CCN(C(C(=O)O)c2ccc(F)cc2)CC1 +458736,Cn1cnnc1N1CCN(C(C(=O)O)c2ccc(F)cc2)CC1,318.13718,[M-H]-,60.0,val,Cn1cnnc1N1CCN(C(C(=O)O)c2ccc(F)cc2)CC1 +458737,Cn1cnnc1N1CCN(C(C(=O)O)c2ccc(F)cc2)CC1,318.13718,[M-H]-,15.0,val,Cn1cnnc1N1CCN(C(C(=O)O)c2ccc(F)cc2)CC1 +458738,Cn1cnnc1N1CCN(C(C(=O)O)c2ccc(F)cc2)CC1,318.13718,[M-H]-,20.0,val,Cn1cnnc1N1CCN(C(C(=O)O)c2ccc(F)cc2)CC1 +458739,Cn1cnnc1N1CCN(C(C(=O)O)c2ccc(F)cc2)CC1,320.15173,[M+H]+,20.0,val,Cn1cnnc1N1CCN(C(C(=O)O)c2ccc(F)cc2)CC1 +458740,Cn1cnnc1N1CCN(C(C(=O)O)c2ccc(F)cc2)CC1,320.15173,[M+H]+,20.0,val,Cn1cnnc1N1CCN(C(C(=O)O)c2ccc(F)cc2)CC1 +458741,Cn1cnnc1N1CCN(C(C(=O)O)c2ccc(F)cc2)CC1,320.15173,[M+H]+,60.0,val,Cn1cnnc1N1CCN(C(C(=O)O)c2ccc(F)cc2)CC1 +458742,Cn1cnnc1N1CCN(C(C(=O)O)c2ccc(F)cc2)CC1,320.15173,[M+H]+,30.0,val,Cn1cnnc1N1CCN(C(C(=O)O)c2ccc(F)cc2)CC1 +458743,Cn1cnnc1N1CCN(C(C(=O)O)c2ccc(F)cc2)CC1,320.15173,[M+H]+,20.0,val,Cn1cnnc1N1CCN(C(C(=O)O)c2ccc(F)cc2)CC1 +458744,Cn1cnnc1N1CCN(C(C(=O)O)c2ccc(F)cc2)CC1,320.15173,[M+H]+,60.0,val,Cn1cnnc1N1CCN(C(C(=O)O)c2ccc(F)cc2)CC1 +458745,Cn1cnnc1N1CCN(C(C(=O)O)c2ccc(F)cc2)CC1,320.15173,[M+H]+,30.0,val,Cn1cnnc1N1CCN(C(C(=O)O)c2ccc(F)cc2)CC1 +458746,Cn1cnnc1N1CCN(C(C(=O)O)c2ccc(F)cc2)CC1,320.15173,[M+H]+,20.0,val,Cn1cnnc1N1CCN(C(C(=O)O)c2ccc(F)cc2)CC1 +458747,CC1COCCCN1C(=O)Nc1nn(-c2c(F)cccn2)cc1,320.15173,[M+H]+,20.0,val,CC1COCCCN1C(=O)Nc1ccn(-c2ncccc2F)n1 +458748,CC1COCCCN1C(=O)Nc1nn(-c2c(F)cccn2)cc1,320.15173,[M+H]+,20.0,val,CC1COCCCN1C(=O)Nc1ccn(-c2ncccc2F)n1 +458749,CC1COCCCN1C(=O)Nc1nn(-c2c(F)cccn2)cc1,320.15173,[M+H]+,60.0,val,CC1COCCCN1C(=O)Nc1ccn(-c2ncccc2F)n1 +458750,CC1COCCCN1C(=O)Nc1nn(-c2c(F)cccn2)cc1,320.15173,[M+H]+,30.0,val,CC1COCCCN1C(=O)Nc1ccn(-c2ncccc2F)n1 +458751,CC1COCCCN1C(=O)Nc1nn(-c2c(F)cccn2)cc1,320.15173,[M+H]+,20.0,val,CC1COCCCN1C(=O)Nc1ccn(-c2ncccc2F)n1 +458752,CC1COCCCN1C(=O)Nc1nn(-c2c(F)cccn2)cc1,320.15173,[M+H]+,60.0,val,CC1COCCCN1C(=O)Nc1ccn(-c2ncccc2F)n1 +458753,CC1COCCCN1C(=O)Nc1nn(-c2c(F)cccn2)cc1,320.15173,[M+H]+,30.0,val,CC1COCCCN1C(=O)Nc1ccn(-c2ncccc2F)n1 +458754,CC1COCCCN1C(=O)Nc1nn(-c2c(F)cccn2)cc1,320.15173,[M+H]+,20.0,val,CC1COCCCN1C(=O)Nc1ccn(-c2ncccc2F)n1 +458755,CC1COCCCN1C(=O)Nc1nn(-c2c(F)cccn2)cc1,342.13367,[M+Na]+,20.0,val,CC1COCCCN1C(=O)Nc1ccn(-c2ncccc2F)n1 +458756,CC1COCCCN1C(=O)Nc1nn(-c2c(F)cccn2)cc1,342.13367,[M+Na]+,20.0,val,CC1COCCCN1C(=O)Nc1ccn(-c2ncccc2F)n1 +458757,CC1COCCCN1C(=O)Nc1nn(-c2c(F)cccn2)cc1,342.13367,[M+Na]+,30.0,val,CC1COCCCN1C(=O)Nc1ccn(-c2ncccc2F)n1 +458758,CC1COCCCN1C(=O)Nc1nn(-c2c(F)cccn2)cc1,342.13367,[M+Na]+,20.0,val,CC1COCCCN1C(=O)Nc1ccn(-c2ncccc2F)n1 +458759,O=c1[nH]c(N2CCN(Cc3cocn3)CC2)nc(C2CC2)c1F,318.13718,[M-H]-,20.0,val,O=c1[nH]c(N2CCN(Cc3cocn3)CC2)nc(C2CC2)c1F +458760,O=c1[nH]c(N2CCN(Cc3cocn3)CC2)nc(C2CC2)c1F,318.13718,[M-H]-,20.0,val,O=c1[nH]c(N2CCN(Cc3cocn3)CC2)nc(C2CC2)c1F +458761,O=c1[nH]c(N2CCN(Cc3cocn3)CC2)nc(C2CC2)c1F,318.13718,[M-H]-,60.0,val,O=c1[nH]c(N2CCN(Cc3cocn3)CC2)nc(C2CC2)c1F +458762,O=c1[nH]c(N2CCN(Cc3cocn3)CC2)nc(C2CC2)c1F,318.13718,[M-H]-,20.0,val,O=c1[nH]c(N2CCN(Cc3cocn3)CC2)nc(C2CC2)c1F +458763,O=c1[nH]c(N2CCN(Cc3cocn3)CC2)nc(C2CC2)c1F,318.13718,[M-H]-,45.0,val,O=c1[nH]c(N2CCN(Cc3cocn3)CC2)nc(C2CC2)c1F +458764,O=c1[nH]c(N2CCN(Cc3cocn3)CC2)nc(C2CC2)c1F,320.15173,[M+H]+,20.0,val,O=c1[nH]c(N2CCN(Cc3cocn3)CC2)nc(C2CC2)c1F +458765,O=c1[nH]c(N2CCN(Cc3cocn3)CC2)nc(C2CC2)c1F,320.15173,[M+H]+,20.0,val,O=c1[nH]c(N2CCN(Cc3cocn3)CC2)nc(C2CC2)c1F +458766,O=c1[nH]c(N2CCN(Cc3cocn3)CC2)nc(C2CC2)c1F,320.15173,[M+H]+,60.0,val,O=c1[nH]c(N2CCN(Cc3cocn3)CC2)nc(C2CC2)c1F +458767,O=c1[nH]c(N2CCN(Cc3cocn3)CC2)nc(C2CC2)c1F,320.15173,[M+H]+,30.0,val,O=c1[nH]c(N2CCN(Cc3cocn3)CC2)nc(C2CC2)c1F +458768,O=c1[nH]c(N2CCN(Cc3cocn3)CC2)nc(C2CC2)c1F,320.15173,[M+H]+,20.0,val,O=c1[nH]c(N2CCN(Cc3cocn3)CC2)nc(C2CC2)c1F +458769,O=c1[nH]c(N2CCN(Cc3cocn3)CC2)nc(C2CC2)c1F,320.15173,[M+H]+,60.0,val,O=c1[nH]c(N2CCN(Cc3cocn3)CC2)nc(C2CC2)c1F +458770,O=c1[nH]c(N2CCN(Cc3cocn3)CC2)nc(C2CC2)c1F,320.15173,[M+H]+,30.0,val,O=c1[nH]c(N2CCN(Cc3cocn3)CC2)nc(C2CC2)c1F +458771,O=c1[nH]c(N2CCN(Cc3cocn3)CC2)nc(C2CC2)c1F,320.15173,[M+H]+,20.0,val,O=c1[nH]c(N2CCN(Cc3cocn3)CC2)nc(C2CC2)c1F +458772,O=C1CN(C2CCN(c3ncncc3F)CC2)C(=O)N1C1CC1,318.13718,[M-H]-,20.0,val,O=C1CN(C2CCN(c3ncncc3F)CC2)C(=O)N1C1CC1 +458773,O=C1CN(C2CCN(c3ncncc3F)CC2)C(=O)N1C1CC1,318.13718,[M-H]-,20.0,val,O=C1CN(C2CCN(c3ncncc3F)CC2)C(=O)N1C1CC1 +458774,O=C1CN(C2CCN(c3ncncc3F)CC2)C(=O)N1C1CC1,318.13718,[M-H]-,60.0,val,O=C1CN(C2CCN(c3ncncc3F)CC2)C(=O)N1C1CC1 +458775,O=C1CN(C2CCN(c3ncncc3F)CC2)C(=O)N1C1CC1,318.13718,[M-H]-,30.0,val,O=C1CN(C2CCN(c3ncncc3F)CC2)C(=O)N1C1CC1 +458776,O=C1CN(C2CCN(c3ncncc3F)CC2)C(=O)N1C1CC1,318.13718,[M-H]-,20.0,val,O=C1CN(C2CCN(c3ncncc3F)CC2)C(=O)N1C1CC1 +458777,O=c1[nH]c(N2CCN(Cc3cocn3)CC2)nc(C2CC2)c1F,318.13718,[M-H]-,20.0,val,O=c1[nH]c(N2CCN(Cc3cocn3)CC2)nc(C2CC2)c1F +458778,O=c1[nH]c(N2CCN(Cc3cocn3)CC2)nc(C2CC2)c1F,318.13718,[M-H]-,20.0,val,O=c1[nH]c(N2CCN(Cc3cocn3)CC2)nc(C2CC2)c1F +458779,O=c1[nH]c(N2CCN(Cc3cocn3)CC2)nc(C2CC2)c1F,318.13718,[M-H]-,45.0,val,O=c1[nH]c(N2CCN(Cc3cocn3)CC2)nc(C2CC2)c1F +458780,O=c1[nH]c(N2CCN(Cc3cocn3)CC2)nc(C2CC2)c1F,318.13718,[M-H]-,60.0,val,O=c1[nH]c(N2CCN(Cc3cocn3)CC2)nc(C2CC2)c1F +458781,O=c1[nH]c(N2CCN(Cc3cocn3)CC2)nc(C2CC2)c1F,318.13718,[M-H]-,20.0,val,O=c1[nH]c(N2CCN(Cc3cocn3)CC2)nc(C2CC2)c1F +458782,O=C1CN(C2CCN(c3ncncc3F)CC2)C(=O)N1C1CC1,320.15173,[M+H]+,20.0,val,O=C1CN(C2CCN(c3ncncc3F)CC2)C(=O)N1C1CC1 +458783,O=C1CN(C2CCN(c3ncncc3F)CC2)C(=O)N1C1CC1,320.15173,[M+H]+,20.0,val,O=C1CN(C2CCN(c3ncncc3F)CC2)C(=O)N1C1CC1 +458784,O=C1CN(C2CCN(c3ncncc3F)CC2)C(=O)N1C1CC1,320.15173,[M+H]+,45.0,val,O=C1CN(C2CCN(c3ncncc3F)CC2)C(=O)N1C1CC1 +458785,O=C1CN(C2CCN(c3ncncc3F)CC2)C(=O)N1C1CC1,320.15173,[M+H]+,60.0,val,O=C1CN(C2CCN(c3ncncc3F)CC2)C(=O)N1C1CC1 +458786,O=C1CN(C2CCN(c3ncncc3F)CC2)C(=O)N1C1CC1,320.15173,[M+H]+,20.0,val,O=C1CN(C2CCN(c3ncncc3F)CC2)C(=O)N1C1CC1 +458787,O=C1CN(C2CCN(c3ncncc3F)CC2)C(=O)N1C1CC1,320.15173,[M+H]+,45.0,val,O=C1CN(C2CCN(c3ncncc3F)CC2)C(=O)N1C1CC1 +458788,O=C1CN(C2CCN(c3ncncc3F)CC2)C(=O)N1C1CC1,320.15173,[M+H]+,60.0,val,O=C1CN(C2CCN(c3ncncc3F)CC2)C(=O)N1C1CC1 +458789,O=C1CN(C2CCN(c3ncncc3F)CC2)C(=O)N1C1CC1,320.15173,[M+H]+,20.0,val,O=C1CN(C2CCN(c3ncncc3F)CC2)C(=O)N1C1CC1 +458790,O=c1[nH]c(N2CCN(Cc3cocn3)CC2)nc(C2CC2)c1F,320.15173,[M+H]+,20.0,val,O=c1[nH]c(N2CCN(Cc3cocn3)CC2)nc(C2CC2)c1F +458791,O=c1[nH]c(N2CCN(Cc3cocn3)CC2)nc(C2CC2)c1F,320.15173,[M+H]+,20.0,val,O=c1[nH]c(N2CCN(Cc3cocn3)CC2)nc(C2CC2)c1F +458792,O=c1[nH]c(N2CCN(Cc3cocn3)CC2)nc(C2CC2)c1F,320.15173,[M+H]+,60.0,val,O=c1[nH]c(N2CCN(Cc3cocn3)CC2)nc(C2CC2)c1F +458793,O=c1[nH]c(N2CCN(Cc3cocn3)CC2)nc(C2CC2)c1F,320.15173,[M+H]+,30.0,val,O=c1[nH]c(N2CCN(Cc3cocn3)CC2)nc(C2CC2)c1F +458794,O=c1[nH]c(N2CCN(Cc3cocn3)CC2)nc(C2CC2)c1F,320.15173,[M+H]+,20.0,val,O=c1[nH]c(N2CCN(Cc3cocn3)CC2)nc(C2CC2)c1F +458795,O=c1[nH]c(N2CCN(Cc3cocn3)CC2)nc(C2CC2)c1F,320.15173,[M+H]+,30.0,val,O=c1[nH]c(N2CCN(Cc3cocn3)CC2)nc(C2CC2)c1F +458796,O=c1[nH]c(N2CCN(Cc3cocn3)CC2)nc(C2CC2)c1F,320.15173,[M+H]+,60.0,val,O=c1[nH]c(N2CCN(Cc3cocn3)CC2)nc(C2CC2)c1F +458797,O=c1[nH]c(N2CCN(Cc3cocn3)CC2)nc(C2CC2)c1F,320.15173,[M+H]+,20.0,val,O=c1[nH]c(N2CCN(Cc3cocn3)CC2)nc(C2CC2)c1F +458798,CC(O)(CNS(=O)(=O)Cc1cccc(F)c1)Cc1ccsc1,342.06394,[M-H]-,20.0,val,CC(O)(CNS(=O)(=O)Cc1cccc(F)c1)Cc1ccsc1 +458799,CC(O)(CNS(=O)(=O)Cc1cccc(F)c1)Cc1ccsc1,342.06394,[M-H]-,20.0,val,CC(O)(CNS(=O)(=O)Cc1cccc(F)c1)Cc1ccsc1 +458800,CC(O)(CNS(=O)(=O)Cc1cccc(F)c1)Cc1ccsc1,342.06394,[M-H]-,60.0,val,CC(O)(CNS(=O)(=O)Cc1cccc(F)c1)Cc1ccsc1 +458801,CC(O)(CNS(=O)(=O)Cc1cccc(F)c1)Cc1ccsc1,342.06394,[M-H]-,30.0,val,CC(O)(CNS(=O)(=O)Cc1cccc(F)c1)Cc1ccsc1 +458802,CC(O)(CNS(=O)(=O)Cc1cccc(F)c1)Cc1ccsc1,342.06394,[M-H]-,20.0,val,CC(O)(CNS(=O)(=O)Cc1cccc(F)c1)Cc1ccsc1 +458803,CC(O)(CNS(=O)(=O)Cc1cccc(F)c1)Cc1ccsc1,342.06394,[M-H]-,45.0,val,CC(O)(CNS(=O)(=O)Cc1cccc(F)c1)Cc1ccsc1 +458804,CC(O)(CNS(=O)(=O)Cc1cccc(F)c1)Cc1ccsc1,342.06394,[M-H]-,60.0,val,CC(O)(CNS(=O)(=O)Cc1cccc(F)c1)Cc1ccsc1 +458805,CC(O)(CNS(=O)(=O)Cc1cccc(F)c1)Cc1ccsc1,342.06394,[M-H]-,20.0,val,CC(O)(CNS(=O)(=O)Cc1cccc(F)c1)Cc1ccsc1 +458806,CC(O)(CNS(=O)(=O)Cc1cccc(F)c1)Cc1ccsc1,378.04062,[M+Cl]-,20.0,val,CC(O)(CNS(=O)(=O)Cc1cccc(F)c1)Cc1ccsc1 +458807,CC(O)(CNS(=O)(=O)Cc1cccc(F)c1)Cc1ccsc1,378.04062,[M+Cl]-,20.0,val,CC(O)(CNS(=O)(=O)Cc1cccc(F)c1)Cc1ccsc1 +458808,CC(O)(CNS(=O)(=O)Cc1cccc(F)c1)Cc1ccsc1,378.04062,[M+Cl]-,60.0,val,CC(O)(CNS(=O)(=O)Cc1cccc(F)c1)Cc1ccsc1 +458809,CC(O)(CNS(=O)(=O)Cc1cccc(F)c1)Cc1ccsc1,378.04062,[M+Cl]-,15.0,val,CC(O)(CNS(=O)(=O)Cc1cccc(F)c1)Cc1ccsc1 +458810,CC(O)(CNS(=O)(=O)Cc1cccc(F)c1)Cc1ccsc1,378.04062,[M+Cl]-,20.0,val,CC(O)(CNS(=O)(=O)Cc1cccc(F)c1)Cc1ccsc1 +458811,CC(O)(CNS(=O)(=O)Cc1cccc(F)c1)Cc1ccsc1,388.06942,[M+FA]-,20.0,val,CC(O)(CNS(=O)(=O)Cc1cccc(F)c1)Cc1ccsc1 +458812,CC(O)(CNS(=O)(=O)Cc1cccc(F)c1)Cc1ccsc1,388.06942,[M+FA]-,20.0,val,CC(O)(CNS(=O)(=O)Cc1cccc(F)c1)Cc1ccsc1 +458813,CC(O)(CNS(=O)(=O)Cc1cccc(F)c1)Cc1ccsc1,388.06942,[M+FA]-,60.0,val,CC(O)(CNS(=O)(=O)Cc1cccc(F)c1)Cc1ccsc1 +458814,CC(O)(CNS(=O)(=O)Cc1cccc(F)c1)Cc1ccsc1,388.06942,[M+FA]-,20.0,val,CC(O)(CNS(=O)(=O)Cc1cccc(F)c1)Cc1ccsc1 +458815,O=C1CC(C(=O)NC2c3ccccc3CC2O)CCN1,273.12447,[M-H]-,20.0,val,O=C1CC(C(=O)NC2c3ccccc3CC2O)CCN1 +458816,O=C1CC(C(=O)NC2c3ccccc3CC2O)CCN1,273.12447,[M-H]-,20.0,val,O=C1CC(C(=O)NC2c3ccccc3CC2O)CCN1 +458817,O=C1CC(C(=O)NC2c3ccccc3CC2O)CCN1,273.12447,[M-H]-,60.0,val,O=C1CC(C(=O)NC2c3ccccc3CC2O)CCN1 +458818,O=C1CC(C(=O)NC2c3ccccc3CC2O)CCN1,273.12447,[M-H]-,30.0,val,O=C1CC(C(=O)NC2c3ccccc3CC2O)CCN1 +458819,O=C1CC(C(=O)NC2c3ccccc3CC2O)CCN1,273.12447,[M-H]-,20.0,val,O=C1CC(C(=O)NC2c3ccccc3CC2O)CCN1 +458820,O=C1CC(C(=O)NC2c3ccccc3CC2O)CCN1,319.12994,[M+FA]-,20.0,val,O=C1CC(C(=O)NC2c3ccccc3CC2O)CCN1 +458821,O=C1CC(C(=O)NC2c3ccccc3CC2O)CCN1,319.12994,[M+FA]-,20.0,val,O=C1CC(C(=O)NC2c3ccccc3CC2O)CCN1 +458822,O=C1CC(C(=O)NC2c3ccccc3CC2O)CCN1,319.12994,[M+FA]-,60.0,val,O=C1CC(C(=O)NC2c3ccccc3CC2O)CCN1 +458823,O=C1CC(C(=O)NC2c3ccccc3CC2O)CCN1,319.12994,[M+FA]-,15.0,val,O=C1CC(C(=O)NC2c3ccccc3CC2O)CCN1 +458824,O=C1CC(C(=O)NC2c3ccccc3CC2O)CCN1,319.12994,[M+FA]-,20.0,val,O=C1CC(C(=O)NC2c3ccccc3CC2O)CCN1 +458825,O=C1CC(C(=O)NC2c3ccccc3CC2O)CCN1,275.13902,[M+H]+,20.0,val,O=C1CC(C(=O)NC2c3ccccc3CC2O)CCN1 +458826,O=C1CC(C(=O)NC2c3ccccc3CC2O)CCN1,275.13902,[M+H]+,20.0,val,O=C1CC(C(=O)NC2c3ccccc3CC2O)CCN1 +458827,O=C1CC(C(=O)NC2c3ccccc3CC2O)CCN1,275.13902,[M+H]+,60.0,val,O=C1CC(C(=O)NC2c3ccccc3CC2O)CCN1 +458828,O=C1CC(C(=O)NC2c3ccccc3CC2O)CCN1,275.13902,[M+H]+,15.0,val,O=C1CC(C(=O)NC2c3ccccc3CC2O)CCN1 +458829,O=C1CC(C(=O)NC2c3ccccc3CC2O)CCN1,275.13902,[M+H]+,20.0,val,O=C1CC(C(=O)NC2c3ccccc3CC2O)CCN1 +458830,CC1OC2(CCN(C(=O)c3ccccc3)CC2)NC1=O,275.13902,[M+H]+,20.0,val,CC1OC2(CCN(C(=O)c3ccccc3)CC2)NC1=O +458831,CC1OC2(CCN(C(=O)c3ccccc3)CC2)NC1=O,275.13902,[M+H]+,20.0,val,CC1OC2(CCN(C(=O)c3ccccc3)CC2)NC1=O +458832,CC1OC2(CCN(C(=O)c3ccccc3)CC2)NC1=O,275.13902,[M+H]+,60.0,val,CC1OC2(CCN(C(=O)c3ccccc3)CC2)NC1=O +458833,CC1OC2(CCN(C(=O)c3ccccc3)CC2)NC1=O,275.13902,[M+H]+,30.0,val,CC1OC2(CCN(C(=O)c3ccccc3)CC2)NC1=O +458834,CC1OC2(CCN(C(=O)c3ccccc3)CC2)NC1=O,275.13902,[M+H]+,20.0,val,CC1OC2(CCN(C(=O)c3ccccc3)CC2)NC1=O +458835,O=C(CC1CCNC1=O)NC1(c2ccccc2)COC1,275.13902,[M+H]+,20.0,val,O=C(CC1CCNC1=O)NC1(c2ccccc2)COC1 +458836,O=C(CC1CCNC1=O)NC1(c2ccccc2)COC1,275.13902,[M+H]+,20.0,val,O=C(CC1CCNC1=O)NC1(c2ccccc2)COC1 +458837,O=C(CC1CCNC1=O)NC1(c2ccccc2)COC1,275.13902,[M+H]+,60.0,val,O=C(CC1CCNC1=O)NC1(c2ccccc2)COC1 +458838,O=C(CC1CCNC1=O)NC1(c2ccccc2)COC1,275.13902,[M+H]+,30.0,val,O=C(CC1CCNC1=O)NC1(c2ccccc2)COC1 +458839,O=C(CC1CCNC1=O)NC1(c2ccccc2)COC1,275.13902,[M+H]+,20.0,val,O=C(CC1CCNC1=O)NC1(c2ccccc2)COC1 +458840,CCOC(=O)c1cc2c(ccc(N3CCNCC3)c2)o1,275.13902,[M+H]+,20.0,val,CCOC(=O)c1cc2cc(N3CCNCC3)ccc2o1 +458841,CCOC(=O)c1cc2c(ccc(N3CCNCC3)c2)o1,275.13902,[M+H]+,20.0,val,CCOC(=O)c1cc2cc(N3CCNCC3)ccc2o1 +458842,CCOC(=O)c1cc2c(ccc(N3CCNCC3)c2)o1,275.13902,[M+H]+,60.0,val,CCOC(=O)c1cc2cc(N3CCNCC3)ccc2o1 +458843,CCOC(=O)c1cc2c(ccc(N3CCNCC3)c2)o1,275.13902,[M+H]+,20.0,val,CCOC(=O)c1cc2cc(N3CCNCC3)ccc2o1 +458844,CCOC(=O)c1cc2c(ccc(N3CCNCC3)c2)o1,275.13902,[M+H]+,45.0,val,CCOC(=O)c1cc2cc(N3CCNCC3)ccc2o1 +458845,CCOC(=O)c1cc2c(ccc(N3CCNCC3)c2)o1,275.13902,[M+H]+,60.0,val,CCOC(=O)c1cc2cc(N3CCNCC3)ccc2o1 +458846,CCOC(=O)c1cc2c(ccc(N3CCNCC3)c2)o1,275.13902,[M+H]+,20.0,val,CCOC(=O)c1cc2cc(N3CCNCC3)ccc2o1 +458847,CCOC(=O)c1cc2c(ccc(N3CCNCC3)c2)o1,275.13902,[M+H]+,45.0,val,CCOC(=O)c1cc2cc(N3CCNCC3)ccc2o1 +458848,CCCCC(NC(=O)c1cc2ccccc2[nH]1)C(=O)O,273.12447,[M-H]-,20.0,val,CCCCC(NC(=O)c1cc2ccccc2[nH]1)C(=O)O +458849,CCCCC(NC(=O)c1cc2ccccc2[nH]1)C(=O)O,273.12447,[M-H]-,20.0,val,CCCCC(NC(=O)c1cc2ccccc2[nH]1)C(=O)O +458850,CCCCC(NC(=O)c1cc2ccccc2[nH]1)C(=O)O,273.12447,[M-H]-,60.0,val,CCCCC(NC(=O)c1cc2ccccc2[nH]1)C(=O)O +458851,CCCCC(NC(=O)c1cc2ccccc2[nH]1)C(=O)O,273.12447,[M-H]-,30.0,val,CCCCC(NC(=O)c1cc2ccccc2[nH]1)C(=O)O +458852,CCCCC(NC(=O)c1cc2ccccc2[nH]1)C(=O)O,273.12447,[M-H]-,20.0,val,CCCCC(NC(=O)c1cc2ccccc2[nH]1)C(=O)O +458853,CCC(NC(=O)CCc1c[nH]c2ccccc12)C(=O)O,273.12447,[M-H]-,20.0,val,CCC(NC(=O)CCc1c[nH]c2ccccc12)C(=O)O +458854,CCC(NC(=O)CCc1c[nH]c2ccccc12)C(=O)O,273.12447,[M-H]-,20.0,val,CCC(NC(=O)CCc1c[nH]c2ccccc12)C(=O)O +458855,CCC(NC(=O)CCc1c[nH]c2ccccc12)C(=O)O,273.12447,[M-H]-,60.0,val,CCC(NC(=O)CCc1c[nH]c2ccccc12)C(=O)O +458856,CCC(NC(=O)CCc1c[nH]c2ccccc12)C(=O)O,273.12447,[M-H]-,30.0,val,CCC(NC(=O)CCc1c[nH]c2ccccc12)C(=O)O +458857,CCC(NC(=O)CCc1c[nH]c2ccccc12)C(=O)O,273.12447,[M-H]-,20.0,val,CCC(NC(=O)CCc1c[nH]c2ccccc12)C(=O)O +458858,CC(C)C[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)O,273.12447,[M-H]-,20.0,val,CC(C)C[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)O +458859,CC(C)C[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)O,273.12447,[M-H]-,20.0,val,CC(C)C[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)O +458860,CC(C)C[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)O,273.12447,[M-H]-,60.0,val,CC(C)C[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)O +458861,CC(C)C[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)O,273.12447,[M-H]-,30.0,val,CC(C)C[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)O +458862,CC(C)C[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)O,273.12447,[M-H]-,20.0,val,CC(C)C[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)O +458863,CC[C@@H](C)[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)O,273.12447,[M-H]-,20.0,val,CC[C@@H](C)[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)O +458864,CC[C@@H](C)[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)O,273.12447,[M-H]-,20.0,val,CC[C@@H](C)[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)O +458865,CC[C@@H](C)[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)O,273.12447,[M-H]-,60.0,val,CC[C@@H](C)[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)O +458866,CC[C@@H](C)[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)O,273.12447,[M-H]-,30.0,val,CC[C@@H](C)[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)O +458867,CC[C@@H](C)[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)O,273.12447,[M-H]-,20.0,val,CC[C@@H](C)[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)O +458868,CC(C)[C@H](NC(=O)c1cc2c(cc1)ccn2C)C(=O)O,273.12447,[M-H]-,20.0,val,CC(C)[C@H](NC(=O)c1ccc2ccn(C)c2c1)C(=O)O +458869,CC(C)[C@H](NC(=O)c1cc2c(cc1)ccn2C)C(=O)O,273.12447,[M-H]-,20.0,val,CC(C)[C@H](NC(=O)c1ccc2ccn(C)c2c1)C(=O)O +458870,CC(C)[C@H](NC(=O)c1cc2c(cc1)ccn2C)C(=O)O,273.12447,[M-H]-,60.0,val,CC(C)[C@H](NC(=O)c1ccc2ccn(C)c2c1)C(=O)O +458871,CC(C)[C@H](NC(=O)c1cc2c(cc1)ccn2C)C(=O)O,273.12447,[M-H]-,30.0,val,CC(C)[C@H](NC(=O)c1ccc2ccn(C)c2c1)C(=O)O +458872,CC(C)[C@H](NC(=O)c1cc2c(cc1)ccn2C)C(=O)O,273.12447,[M-H]-,20.0,val,CC(C)[C@H](NC(=O)c1ccc2ccn(C)c2c1)C(=O)O +458873,CC(C)[C@H](NC(=O)c1cc2c(cc1)n(C)cc2)C(=O)O,273.12447,[M-H]-,20.0,val,CC(C)[C@H](NC(=O)c1ccc2c(ccn2C)c1)C(=O)O +458874,CC(C)[C@H](NC(=O)c1cc2c(cc1)n(C)cc2)C(=O)O,273.12447,[M-H]-,20.0,val,CC(C)[C@H](NC(=O)c1ccc2c(ccn2C)c1)C(=O)O +458875,CC(C)[C@H](NC(=O)c1cc2c(cc1)n(C)cc2)C(=O)O,273.12447,[M-H]-,30.0,val,CC(C)[C@H](NC(=O)c1ccc2c(ccn2C)c1)C(=O)O +458876,CC(C)[C@H](NC(=O)c1cc2c(cc1)n(C)cc2)C(=O)O,273.12447,[M-H]-,20.0,val,CC(C)[C@H](NC(=O)c1ccc2c(ccn2C)c1)C(=O)O +458877,CC(C)[C@H](NC(=O)c1cc2c(cc1)ccn2C)C(=O)O,275.13902,[M+H]+,20.0,val,CC(C)[C@H](NC(=O)c1ccc2ccn(C)c2c1)C(=O)O +458878,CC(C)[C@H](NC(=O)c1cc2c(cc1)ccn2C)C(=O)O,275.13902,[M+H]+,20.0,val,CC(C)[C@H](NC(=O)c1ccc2ccn(C)c2c1)C(=O)O +458879,CC(C)[C@H](NC(=O)c1cc2c(cc1)ccn2C)C(=O)O,275.13902,[M+H]+,60.0,val,CC(C)[C@H](NC(=O)c1ccc2ccn(C)c2c1)C(=O)O +458880,CC(C)[C@H](NC(=O)c1cc2c(cc1)ccn2C)C(=O)O,275.13902,[M+H]+,15.0,val,CC(C)[C@H](NC(=O)c1ccc2ccn(C)c2c1)C(=O)O +458881,CC(C)[C@H](NC(=O)c1cc2c(cc1)ccn2C)C(=O)O,275.13902,[M+H]+,20.0,val,CC(C)[C@H](NC(=O)c1ccc2ccn(C)c2c1)C(=O)O +458882,CC(C)C[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)O,275.13902,[M+H]+,20.0,val,CC(C)C[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)O +458883,CCCCC(NC(=O)c1cc2ccccc2[nH]1)C(=O)O,275.13902,[M+H]+,20.0,val,CCCCC(NC(=O)c1cc2ccccc2[nH]1)C(=O)O +458884,CCCCC(NC(=O)c1cc2ccccc2[nH]1)C(=O)O,275.13902,[M+H]+,20.0,val,CCCCC(NC(=O)c1cc2ccccc2[nH]1)C(=O)O +458885,CCCCC(NC(=O)c1cc2ccccc2[nH]1)C(=O)O,275.13902,[M+H]+,60.0,val,CCCCC(NC(=O)c1cc2ccccc2[nH]1)C(=O)O +458886,CCCCC(NC(=O)c1cc2ccccc2[nH]1)C(=O)O,275.13902,[M+H]+,30.0,val,CCCCC(NC(=O)c1cc2ccccc2[nH]1)C(=O)O +458887,CCCCC(NC(=O)c1cc2ccccc2[nH]1)C(=O)O,275.13902,[M+H]+,20.0,val,CCCCC(NC(=O)c1cc2ccccc2[nH]1)C(=O)O +458888,CC(C)[C@H](NC(=O)c1cc2c(cc1)n(C)cc2)C(=O)O,275.13902,[M+H]+,20.0,val,CC(C)[C@H](NC(=O)c1ccc2c(ccn2C)c1)C(=O)O +458889,CC(C)[C@H](NC(=O)c1cc2c(cc1)n(C)cc2)C(=O)O,275.13902,[M+H]+,20.0,val,CC(C)[C@H](NC(=O)c1ccc2c(ccn2C)c1)C(=O)O +458890,CC(C)[C@H](NC(=O)c1cc2c(cc1)n(C)cc2)C(=O)O,275.13902,[M+H]+,60.0,val,CC(C)[C@H](NC(=O)c1ccc2c(ccn2C)c1)C(=O)O +458891,CC(C)[C@H](NC(=O)c1cc2c(cc1)n(C)cc2)C(=O)O,275.13902,[M+H]+,15.0,val,CC(C)[C@H](NC(=O)c1ccc2c(ccn2C)c1)C(=O)O +458892,CC(C)[C@H](NC(=O)c1cc2c(cc1)n(C)cc2)C(=O)O,275.13902,[M+H]+,20.0,val,CC(C)[C@H](NC(=O)c1ccc2c(ccn2C)c1)C(=O)O +458893,CCC(NC(=O)CCc1c[nH]c2ccccc12)C(=O)O,275.13902,[M+H]+,20.0,val,CCC(NC(=O)CCc1c[nH]c2ccccc12)C(=O)O +458894,CCC(NC(=O)CCc1c[nH]c2ccccc12)C(=O)O,275.13902,[M+H]+,20.0,val,CCC(NC(=O)CCc1c[nH]c2ccccc12)C(=O)O +458895,CCC(NC(=O)CCc1c[nH]c2ccccc12)C(=O)O,275.13902,[M+H]+,60.0,val,CCC(NC(=O)CCc1c[nH]c2ccccc12)C(=O)O +458896,CCC(NC(=O)CCc1c[nH]c2ccccc12)C(=O)O,275.13902,[M+H]+,15.0,val,CCC(NC(=O)CCc1c[nH]c2ccccc12)C(=O)O +458897,CCC(NC(=O)CCc1c[nH]c2ccccc12)C(=O)O,275.13902,[M+H]+,20.0,val,CCC(NC(=O)CCc1c[nH]c2ccccc12)C(=O)O +458898,CCOC(=O)c1cc2cc(N3CCNCC3)ccc2o1,275.13902,[M+H]+,20.0,val,CCOC(=O)c1cc2cc(N3CCNCC3)ccc2o1 +458899,CCOC(=O)c1cc2cc(N3CCNCC3)ccc2o1,275.13902,[M+H]+,20.0,val,CCOC(=O)c1cc2cc(N3CCNCC3)ccc2o1 +458900,CCOC(=O)c1cc2cc(N3CCNCC3)ccc2o1,275.13902,[M+H]+,45.0,val,CCOC(=O)c1cc2cc(N3CCNCC3)ccc2o1 +458901,CCOC(=O)c1cc2cc(N3CCNCC3)ccc2o1,275.13902,[M+H]+,60.0,val,CCOC(=O)c1cc2cc(N3CCNCC3)ccc2o1 +458902,CCOC(=O)c1cc2cc(N3CCNCC3)ccc2o1,275.13902,[M+H]+,20.0,val,CCOC(=O)c1cc2cc(N3CCNCC3)ccc2o1 +458903,CCOC(=O)c1cc2cc(N3CCNCC3)ccc2o1,275.13902,[M+H]+,20.0,val,CCOC(=O)c1cc2cc(N3CCNCC3)ccc2o1 +458904,CCOC(=O)c1cc2cc(N3CCNCC3)ccc2o1,275.13902,[M+H]+,45.0,val,CCOC(=O)c1cc2cc(N3CCNCC3)ccc2o1 +458905,CCOC(=O)c1cc2cc(N3CCNCC3)ccc2o1,275.13902,[M+H]+,60.0,val,CCOC(=O)c1cc2cc(N3CCNCC3)ccc2o1 +458906,CC(C(=O)O)c1ccc(CC2CCCC2=O)cc1,264.15942,[M+NH4]+,20.0,val,CC(C(=O)O)c1ccc(CC2CCCC2=O)cc1 +458907,CC(C(=O)O)c1ccc(CC2CCCC2=O)cc1,264.15942,[M+NH4]+,20.0,val,CC(C(=O)O)c1ccc(CC2CCCC2=O)cc1 +458908,CC(C(=O)O)c1ccc(CC2CCCC2=O)cc1,264.15942,[M+NH4]+,60.0,val,CC(C(=O)O)c1ccc(CC2CCCC2=O)cc1 +458909,CC(C(=O)O)c1ccc(CC2CCCC2=O)cc1,264.15942,[M+NH4]+,15.0,val,CC(C(=O)O)c1ccc(CC2CCCC2=O)cc1 +458910,CC(C(=O)O)c1ccc(CC2CCCC2=O)cc1,264.15942,[M+NH4]+,20.0,val,CC(C(=O)O)c1ccc(CC2CCCC2=O)cc1 +458911,CC1=C2[C@H]3OC(=O)[C@@H](C)[C@@H]3CC[C@@]2(C)C=CC1=O,247.13287,[M+H]+,20.0,val,CC1=C2[C@H]3OC(=O)[C@@H](C)[C@@H]3CC[C@@]2(C)C=CC1=O +458912,CC1=C2[C@H]3OC(=O)[C@@H](C)[C@@H]3CC[C@@]2(C)C=CC1=O,247.13287,[M+H]+,20.0,val,CC1=C2[C@H]3OC(=O)[C@@H](C)[C@@H]3CC[C@@]2(C)C=CC1=O +458913,CC1=C2[C@H]3OC(=O)[C@@H](C)[C@@H]3CC[C@@]2(C)C=CC1=O,247.13287,[M+H]+,15.0,val,CC1=C2[C@H]3OC(=O)[C@@H](C)[C@@H]3CC[C@@]2(C)C=CC1=O +458914,CC1=C2[C@H]3OC(=O)[C@@H](C)[C@@H]3CC[C@@]2(C)C=CC1=O,247.13287,[M+H]+,60.0,val,CC1=C2[C@H]3OC(=O)[C@@H](C)[C@@H]3CC[C@@]2(C)C=CC1=O +458915,CC1=C2[C@H]3OC(=O)[C@@H](C)[C@@H]3CC[C@@]2(C)C=CC1=O,247.13287,[M+H]+,20.0,val,CC1=C2[C@H]3OC(=O)[C@@H](C)[C@@H]3CC[C@@]2(C)C=CC1=O +458916,CC(C(=O)O)c1ccc(CC2CCCC2=O)cc1,264.15942,[M+NH4]+,20.0,val,CC(C(=O)O)c1ccc(CC2CCCC2=O)cc1 +458917,CC(C(=O)O)c1ccc(CC2CCCC2=O)cc1,264.15942,[M+NH4]+,20.0,val,CC(C(=O)O)c1ccc(CC2CCCC2=O)cc1 +458918,CC(C(=O)O)c1ccc(CC2CCCC2=O)cc1,264.15942,[M+NH4]+,60.0,val,CC(C(=O)O)c1ccc(CC2CCCC2=O)cc1 +458919,CC(C(=O)O)c1ccc(CC2CCCC2=O)cc1,264.15942,[M+NH4]+,15.0,val,CC(C(=O)O)c1ccc(CC2CCCC2=O)cc1 +458920,CC(C(=O)O)c1ccc(CC2CCCC2=O)cc1,264.15942,[M+NH4]+,20.0,val,CC(C(=O)O)c1ccc(CC2CCCC2=O)cc1 +458921,C/C1=C/CCC2=CC(OC2=O)C(C)(C)C=CC1=O,247.13287,[M+H]+,20.0,val,C/C1=C/CCC2=CC(OC2=O)C(C)(C)C=CC1=O +458922,C/C1=C/CCC2=CC(OC2=O)C(C)(C)C=CC1=O,247.13287,[M+H]+,20.0,val,C/C1=C/CCC2=CC(OC2=O)C(C)(C)C=CC1=O +458923,C/C1=C/CCC2=CC(OC2=O)C(C)(C)C=CC1=O,247.13287,[M+H]+,60.0,val,C/C1=C/CCC2=CC(OC2=O)C(C)(C)C=CC1=O +458924,C/C1=C/CCC2=CC(OC2=O)C(C)(C)C=CC1=O,247.13287,[M+H]+,30.0,val,C/C1=C/CCC2=CC(OC2=O)C(C)(C)C=CC1=O +458925,C/C1=C/CCC2=CC(OC2=O)C(C)(C)C=CC1=O,247.13287,[M+H]+,20.0,val,C/C1=C/CCC2=CC(OC2=O)C(C)(C)C=CC1=O +458926,C/C1=C/CCC2=CC(OC2=O)C(C)(C)C=CC1=O,247.13287,[M+H]+,60.0,val,C/C1=C/CCC2=CC(OC2=O)C(C)(C)C=CC1=O +458927,C/C1=C/CCC2=CC(OC2=O)C(C)(C)C=CC1=O,247.13287,[M+H]+,30.0,val,C/C1=C/CCC2=CC(OC2=O)C(C)(C)C=CC1=O +458928,C/C1=C/CCC2=CC(OC2=O)C(C)(C)C=CC1=O,247.13287,[M+H]+,20.0,val,C/C1=C/CCC2=CC(OC2=O)C(C)(C)C=CC1=O +458929,C/C1=C/CCC2=CC(OC2=O)C(C)(C)C=CC1=O,264.15942,[M+NH4]+,20.0,val,C/C1=C/CCC2=CC(OC2=O)C(C)(C)C=CC1=O +458930,C/C1=C/CCC2=CC(OC2=O)C(C)(C)C=CC1=O,264.15942,[M+NH4]+,20.0,val,C/C1=C/CCC2=CC(OC2=O)C(C)(C)C=CC1=O +458931,C/C1=C/CCC2=CC(OC2=O)C(C)(C)C=CC1=O,264.15942,[M+NH4]+,60.0,val,C/C1=C/CCC2=CC(OC2=O)C(C)(C)C=CC1=O +458932,C/C1=C/CCC2=CC(OC2=O)C(C)(C)C=CC1=O,264.15942,[M+NH4]+,15.0,val,C/C1=C/CCC2=CC(OC2=O)C(C)(C)C=CC1=O +458933,C/C1=C/CCC2=CC(OC2=O)C(C)(C)C=CC1=O,264.15942,[M+NH4]+,20.0,val,C/C1=C/CCC2=CC(OC2=O)C(C)(C)C=CC1=O +458934,C/C1=C/CCC2=CC(OC2=O)C(C)(C)C=CC1=O,264.15942,[M+NH4]+,60.0,val,C/C1=C/CCC2=CC(OC2=O)C(C)(C)C=CC1=O +458935,C/C1=C/CCC2=CC(OC2=O)C(C)(C)C=CC1=O,264.15942,[M+NH4]+,15.0,val,C/C1=C/CCC2=CC(OC2=O)C(C)(C)C=CC1=O +458936,C/C1=C/CCC2=CC(OC2=O)C(C)(C)C=CC1=O,264.15942,[M+NH4]+,20.0,val,C/C1=C/CCC2=CC(OC2=O)C(C)(C)C=CC1=O +458937,C/C1=C/CCC2=CC(OC2=O)C(C)(C)C=CC1=O,269.11481,[M+Na]+,20.0,val,C/C1=C/CCC2=CC(OC2=O)C(C)(C)C=CC1=O +458938,C/C1=C/CCC2=CC(OC2=O)C(C)(C)C=CC1=O,269.11481,[M+Na]+,30.0,val,C/C1=C/CCC2=CC(OC2=O)C(C)(C)C=CC1=O +458939,C/C1=C/CCC2=CC(OC2=O)C(C)(C)C=CC1=O,269.11481,[M+Na]+,20.0,val,C/C1=C/CCC2=CC(OC2=O)C(C)(C)C=CC1=O +458940,C/C1=C\CCC2=CC(OC2=O)C(C)(C)C=CC1=O,264.15942,[M+NH4]+,20.0,val,C/C1=C\CCC2=CC(OC2=O)C(C)(C)C=CC1=O +458941,C/C1=C\CCC2=CC(OC2=O)C(C)(C)C=CC1=O,264.15942,[M+NH4]+,20.0,val,C/C1=C\CCC2=CC(OC2=O)C(C)(C)C=CC1=O +458942,C/C1=C\CCC2=CC(OC2=O)C(C)(C)C=CC1=O,264.15942,[M+NH4]+,60.0,val,C/C1=C\CCC2=CC(OC2=O)C(C)(C)C=CC1=O +458943,C/C1=C\CCC2=CC(OC2=O)C(C)(C)C=CC1=O,264.15942,[M+NH4]+,15.0,val,C/C1=C\CCC2=CC(OC2=O)C(C)(C)C=CC1=O +458944,C/C1=C\CCC2=CC(OC2=O)C(C)(C)C=CC1=O,264.15942,[M+NH4]+,20.0,val,C/C1=C\CCC2=CC(OC2=O)C(C)(C)C=CC1=O +458945,C/C1=C\CC[C@]2(C)O[C@H]2C(=O)c2c(C1)occ2C,247.13287,[M+H]+,20.0,val,C/C1=C\CC[C@]2(C)O[C@H]2C(=O)c2c(C)coc2C1 +458946,C/C1=C\CC[C@]2(C)O[C@H]2C(=O)c2c(C1)occ2C,247.13287,[M+H]+,20.0,val,C/C1=C\CC[C@]2(C)O[C@H]2C(=O)c2c(C)coc2C1 +458947,C/C1=C\CC[C@]2(C)O[C@H]2C(=O)c2c(C1)occ2C,247.13287,[M+H]+,60.0,val,C/C1=C\CC[C@]2(C)O[C@H]2C(=O)c2c(C)coc2C1 +458948,C/C1=C\CC[C@]2(C)O[C@H]2C(=O)c2c(C1)occ2C,247.13287,[M+H]+,15.0,val,C/C1=C\CC[C@]2(C)O[C@H]2C(=O)c2c(C)coc2C1 +458949,C/C1=C\CC[C@]2(C)O[C@H]2C(=O)c2c(C1)occ2C,247.13287,[M+H]+,20.0,val,C/C1=C\CC[C@]2(C)O[C@H]2C(=O)c2c(C)coc2C1 +458950,C/C1=C\CC[C@]2(C)O[C@H]2C(=O)c2c(C1)occ2C,269.11481,[M+Na]+,20.0,val,C/C1=C\CC[C@]2(C)O[C@H]2C(=O)c2c(C)coc2C1 +458951,C/C1=C\CC[C@]2(C)O[C@H]2C(=O)c2c(C1)occ2C,269.11481,[M+Na]+,20.0,val,C/C1=C\CC[C@]2(C)O[C@H]2C(=O)c2c(C)coc2C1 +458952,Cc1c2cc(C(C)C)ccc(C)c-2c(S(=O)(=O)O)c1,279.10494,[M+H]+,20.0,val,Cc1cc(S(=O)(=O)O)c2c(C)ccc(C(C)C)cc1-2 +458953,Cc1c2cc(C(C)C)ccc(C)c-2c(S(=O)(=O)O)c1,279.10494,[M+H]+,20.0,val,Cc1cc(S(=O)(=O)O)c2c(C)ccc(C(C)C)cc1-2 +458954,Cc1c2cc(C(C)C)ccc(C)c-2c(S(=O)(=O)O)c1,279.10494,[M+H]+,60.0,val,Cc1cc(S(=O)(=O)O)c2c(C)ccc(C(C)C)cc1-2 +458955,Cc1c2cc(C(C)C)ccc(C)c-2c(S(=O)(=O)O)c1,279.10494,[M+H]+,30.0,val,Cc1cc(S(=O)(=O)O)c2c(C)ccc(C(C)C)cc1-2 +458956,Cc1c2cc(C(C)C)ccc(C)c-2c(S(=O)(=O)O)c1,279.10494,[M+H]+,20.0,val,Cc1cc(S(=O)(=O)O)c2c(C)ccc(C(C)C)cc1-2 +458957,Cc1c2cc(C(C)C)ccc(C)c-2c(S(=O)(=O)O)c1,277.09039,[M-H]-,20.0,val,Cc1cc(S(=O)(=O)O)c2c(C)ccc(C(C)C)cc1-2 +458958,Cc1c2cc(C(C)C)ccc(C)c-2c(S(=O)(=O)O)c1,277.09039,[M-H]-,20.0,val,Cc1cc(S(=O)(=O)O)c2c(C)ccc(C(C)C)cc1-2 +458959,Cc1c2cc(C(C)C)ccc(C)c-2c(S(=O)(=O)O)c1,277.09039,[M-H]-,30.0,val,Cc1cc(S(=O)(=O)O)c2c(C)ccc(C(C)C)cc1-2 +458960,Cc1c2cc(C(C)C)ccc(C)c-2c(S(=O)(=O)O)c1,277.09039,[M-H]-,60.0,val,Cc1cc(S(=O)(=O)O)c2c(C)ccc(C(C)C)cc1-2 +458961,Cc1c2cc(C(C)C)ccc(C)c-2c(S(=O)(=O)O)c1,277.09039,[M-H]-,20.0,val,Cc1cc(S(=O)(=O)O)c2c(C)ccc(C(C)C)cc1-2 +458962,Cc1c2cc(C(C)C)ccc(C)c-2c(S(=O)(=O)O)c1,277.09039,[M-H]-,45.0,val,Cc1cc(S(=O)(=O)O)c2c(C)ccc(C(C)C)cc1-2 +458963,Cc1c2cc(C(C)C)ccc(C)c-2c(S(=O)(=O)O)c1,277.09039,[M-H]-,60.0,val,Cc1cc(S(=O)(=O)O)c2c(C)ccc(C(C)C)cc1-2 +458964,Cc1c2cc(C(C)C)ccc(C)c-2c(S(=O)(=O)O)c1,277.09039,[M-H]-,20.0,val,Cc1cc(S(=O)(=O)O)c2c(C)ccc(C(C)C)cc1-2 +458965,Cc1c2cc(C(C)C)ccc(C)c-2c(S(=O)(=O)O)c1,279.10494,[M+H]+,20.0,val,Cc1cc(S(=O)(=O)O)c2c(C)ccc(C(C)C)cc1-2 +458966,Cc1c2cc(C(C)C)ccc(C)c-2c(S(=O)(=O)O)c1,279.10494,[M+H]+,20.0,val,Cc1cc(S(=O)(=O)O)c2c(C)ccc(C(C)C)cc1-2 +458967,Cc1c2cc(C(C)C)ccc(C)c-2c(S(=O)(=O)O)c1,279.10494,[M+H]+,60.0,val,Cc1cc(S(=O)(=O)O)c2c(C)ccc(C(C)C)cc1-2 +458968,Cc1c2cc(C(C)C)ccc(C)c-2c(S(=O)(=O)O)c1,279.10494,[M+H]+,30.0,val,Cc1cc(S(=O)(=O)O)c2c(C)ccc(C(C)C)cc1-2 +458969,Cc1c2cc(C(C)C)ccc(C)c-2c(S(=O)(=O)O)c1,279.10494,[M+H]+,20.0,val,Cc1cc(S(=O)(=O)O)c2c(C)ccc(C(C)C)cc1-2 +458970,Cc1c2cc(C(C)C)ccc(C)c-2c(S(=O)(=O)O)c1,279.10494,[M+H]+,60.0,val,Cc1cc(S(=O)(=O)O)c2c(C)ccc(C(C)C)cc1-2 +458971,Cc1c2cc(C(C)C)ccc(C)c-2c(S(=O)(=O)O)c1,279.10494,[M+H]+,30.0,val,Cc1cc(S(=O)(=O)O)c2c(C)ccc(C(C)C)cc1-2 +458972,Cc1c2cc(C(C)C)ccc(C)c-2c(S(=O)(=O)O)c1,279.10494,[M+H]+,20.0,val,Cc1cc(S(=O)(=O)O)c2c(C)ccc(C(C)C)cc1-2 +458973,O=C(CN1CCC(C(F)(F)F)CC1)NCc1ccccc1,301.15222,[M+H]+,20.0,val,O=C(CN1CCC(C(F)(F)F)CC1)NCc1ccccc1 +458974,O=C(CN1CCC(C(F)(F)F)CC1)NCc1ccccc1,301.15222,[M+H]+,20.0,val,O=C(CN1CCC(C(F)(F)F)CC1)NCc1ccccc1 +458975,O=C(CN1CCC(C(F)(F)F)CC1)NCc1ccccc1,301.15222,[M+H]+,45.0,val,O=C(CN1CCC(C(F)(F)F)CC1)NCc1ccccc1 +458976,O=C(CN1CCC(C(F)(F)F)CC1)NCc1ccccc1,301.15222,[M+H]+,60.0,val,O=C(CN1CCC(C(F)(F)F)CC1)NCc1ccccc1 +458977,O=C(CN1CCC(C(F)(F)F)CC1)NCc1ccccc1,301.15222,[M+H]+,20.0,val,O=C(CN1CCC(C(F)(F)F)CC1)NCc1ccccc1 +458978,O=C(CN1CCC(C(F)(F)F)CC1)NCc1ccccc1,301.15222,[M+H]+,20.0,val,O=C(CN1CCC(C(F)(F)F)CC1)NCc1ccccc1 +458979,O=C(CN1CCC(C(F)(F)F)CC1)NCc1ccccc1,301.15222,[M+H]+,20.0,val,O=C(CN1CCC(C(F)(F)F)CC1)NCc1ccccc1 +458980,O=C(CN1CCC(C(F)(F)F)CC1)NCc1ccccc1,301.15222,[M+H]+,60.0,val,O=C(CN1CCC(C(F)(F)F)CC1)NCc1ccccc1 +458981,O=C(CN1CCC(C(F)(F)F)CC1)NCc1ccccc1,301.15222,[M+H]+,30.0,val,O=C(CN1CCC(C(F)(F)F)CC1)NCc1ccccc1 +458982,O=C(CN1CCC(C(F)(F)F)CC1)NCc1ccccc1,301.15222,[M+H]+,20.0,val,O=C(CN1CCC(C(F)(F)F)CC1)NCc1ccccc1 +458983,O=C(CN1CCC(C(F)(F)F)CC1)NCc1ccccc1,301.15222,[M+H]+,30.0,val,O=C(CN1CCC(C(F)(F)F)CC1)NCc1ccccc1 +458984,O=C(CN1CCC(C(F)(F)F)CC1)NCc1ccccc1,301.15222,[M+H]+,60.0,val,O=C(CN1CCC(C(F)(F)F)CC1)NCc1ccccc1 +458985,O=C(CN1CCC(C(F)(F)F)CC1)NCc1ccccc1,301.15222,[M+H]+,20.0,val,O=C(CN1CCC(C(F)(F)F)CC1)NCc1ccccc1 +458986,Cc1c(S(=O)(=O)NC2CCN(CC(=O)O)CC2)ccc(C(F)(F)F)c1,379.09449,[M-H]-,20.0,val,Cc1cc(C(F)(F)F)ccc1S(=O)(=O)NC1CCN(CC(=O)O)CC1 +458987,Cc1c(S(=O)(=O)NC2CCN(CC(=O)O)CC2)ccc(C(F)(F)F)c1,379.09449,[M-H]-,20.0,val,Cc1cc(C(F)(F)F)ccc1S(=O)(=O)NC1CCN(CC(=O)O)CC1 +458988,Cc1c(S(=O)(=O)NC2CCN(CC(=O)O)CC2)ccc(C(F)(F)F)c1,379.09449,[M-H]-,60.0,val,Cc1cc(C(F)(F)F)ccc1S(=O)(=O)NC1CCN(CC(=O)O)CC1 +458989,Cc1c(S(=O)(=O)NC2CCN(CC(=O)O)CC2)ccc(C(F)(F)F)c1,379.09449,[M-H]-,30.0,val,Cc1cc(C(F)(F)F)ccc1S(=O)(=O)NC1CCN(CC(=O)O)CC1 +458990,Cc1c(S(=O)(=O)NC2CCN(CC(=O)O)CC2)ccc(C(F)(F)F)c1,379.09449,[M-H]-,20.0,val,Cc1cc(C(F)(F)F)ccc1S(=O)(=O)NC1CCN(CC(=O)O)CC1 +458991,Cc1c(S(=O)(=O)NC2CCN(CC(=O)O)CC2)ccc(C(F)(F)F)c1,379.09449,[M-H]-,60.0,val,Cc1cc(C(F)(F)F)ccc1S(=O)(=O)NC1CCN(CC(=O)O)CC1 +458992,Cc1c(S(=O)(=O)NC2CCN(CC(=O)O)CC2)ccc(C(F)(F)F)c1,379.09449,[M-H]-,30.0,val,Cc1cc(C(F)(F)F)ccc1S(=O)(=O)NC1CCN(CC(=O)O)CC1 +458993,Cc1c(S(=O)(=O)NC2CCN(CC(=O)O)CC2)ccc(C(F)(F)F)c1,379.09449,[M-H]-,20.0,val,Cc1cc(C(F)(F)F)ccc1S(=O)(=O)NC1CCN(CC(=O)O)CC1 +458994,Cc1c(S(=O)(=O)NC2CCN(CC(=O)O)CC2)ccc(C(F)(F)F)c1,381.10904,[M+H]+,20.0,val,Cc1cc(C(F)(F)F)ccc1S(=O)(=O)NC1CCN(CC(=O)O)CC1 +458995,Cc1c(S(=O)(=O)NC2CCN(CC(=O)O)CC2)ccc(C(F)(F)F)c1,381.10904,[M+H]+,20.0,val,Cc1cc(C(F)(F)F)ccc1S(=O)(=O)NC1CCN(CC(=O)O)CC1 +458996,Cc1c(S(=O)(=O)NC2CCN(CC(=O)O)CC2)ccc(C(F)(F)F)c1,381.10904,[M+H]+,60.0,val,Cc1cc(C(F)(F)F)ccc1S(=O)(=O)NC1CCN(CC(=O)O)CC1 +458997,Cc1c(S(=O)(=O)NC2CCN(CC(=O)O)CC2)ccc(C(F)(F)F)c1,381.10904,[M+H]+,30.0,val,Cc1cc(C(F)(F)F)ccc1S(=O)(=O)NC1CCN(CC(=O)O)CC1 +458998,Cc1c(S(=O)(=O)NC2CCN(CC(=O)O)CC2)ccc(C(F)(F)F)c1,381.10904,[M+H]+,20.0,val,Cc1cc(C(F)(F)F)ccc1S(=O)(=O)NC1CCN(CC(=O)O)CC1 +458999,Cc1c(S(=O)(=O)NC2CCN(CC(=O)O)CC2)ccc(C(F)(F)F)c1,381.10904,[M+H]+,60.0,val,Cc1cc(C(F)(F)F)ccc1S(=O)(=O)NC1CCN(CC(=O)O)CC1 +459000,Cc1c(S(=O)(=O)NC2CCN(CC(=O)O)CC2)ccc(C(F)(F)F)c1,381.10904,[M+H]+,30.0,val,Cc1cc(C(F)(F)F)ccc1S(=O)(=O)NC1CCN(CC(=O)O)CC1 +459001,Cc1c(S(=O)(=O)NC2CCN(CC(=O)O)CC2)ccc(C(F)(F)F)c1,381.10904,[M+H]+,20.0,val,Cc1cc(C(F)(F)F)ccc1S(=O)(=O)NC1CCN(CC(=O)O)CC1 +459002,CCNC(=O)N1CCC(c2nc3c(cccc3F)[nH]2)CC1,289.14701,[M-H]-,20.0,val,CCNC(=O)N1CCC(c2nc3c(F)cccc3[nH]2)CC1 +459003,CCNC(=O)N1CCC(c2nc3c(cccc3F)[nH]2)CC1,289.14701,[M-H]-,20.0,val,CCNC(=O)N1CCC(c2nc3c(F)cccc3[nH]2)CC1 +459004,CCNC(=O)N1CCC(c2nc3c(cccc3F)[nH]2)CC1,289.14701,[M-H]-,60.0,val,CCNC(=O)N1CCC(c2nc3c(F)cccc3[nH]2)CC1 +459005,CCNC(=O)N1CCC(c2nc3c(cccc3F)[nH]2)CC1,289.14701,[M-H]-,15.0,val,CCNC(=O)N1CCC(c2nc3c(F)cccc3[nH]2)CC1 +459006,CCNC(=O)N1CCC(c2nc3c(cccc3F)[nH]2)CC1,289.14701,[M-H]-,20.0,val,CCNC(=O)N1CCC(c2nc3c(F)cccc3[nH]2)CC1 +459007,CCNC(=O)N1CCC(c2nc3c(cccc3F)[nH]2)CC1,291.16156,[M+H]+,20.0,val,CCNC(=O)N1CCC(c2nc3c(F)cccc3[nH]2)CC1 +459008,CCNC(=O)N1CCC(c2nc3c(cccc3F)[nH]2)CC1,291.16156,[M+H]+,20.0,val,CCNC(=O)N1CCC(c2nc3c(F)cccc3[nH]2)CC1 +459009,CCNC(=O)N1CCC(c2nc3c(cccc3F)[nH]2)CC1,291.16156,[M+H]+,60.0,val,CCNC(=O)N1CCC(c2nc3c(F)cccc3[nH]2)CC1 +459010,CCNC(=O)N1CCC(c2nc3c(cccc3F)[nH]2)CC1,291.16156,[M+H]+,30.0,val,CCNC(=O)N1CCC(c2nc3c(F)cccc3[nH]2)CC1 +459011,CCNC(=O)N1CCC(c2nc3c(cccc3F)[nH]2)CC1,291.16156,[M+H]+,20.0,val,CCNC(=O)N1CCC(c2nc3c(F)cccc3[nH]2)CC1 +459012,CCNC(=O)N1CCC(c2nc3c(cccc3F)[nH]2)CC1,291.16156,[M+H]+,60.0,val,CCNC(=O)N1CCC(c2nc3c(F)cccc3[nH]2)CC1 +459013,CCNC(=O)N1CCC(c2nc3c(cccc3F)[nH]2)CC1,291.16156,[M+H]+,30.0,val,CCNC(=O)N1CCC(c2nc3c(F)cccc3[nH]2)CC1 +459014,CCNC(=O)N1CCC(c2nc3c(cccc3F)[nH]2)CC1,291.16156,[M+H]+,20.0,val,CCNC(=O)N1CCC(c2nc3c(F)cccc3[nH]2)CC1 +459015,Cc1cccn2c(NC(=O)C(C)C3CCC3)cnc12,256.14554,[M-H]-,20.0,val,Cc1cccn2c(NC(=O)C(C)C3CCC3)cnc12 +459016,Cc1cccn2c(NC(=O)C(C)C3CCC3)cnc12,256.14554,[M-H]-,20.0,val,Cc1cccn2c(NC(=O)C(C)C3CCC3)cnc12 +459017,Cc1cccn2c(NC(=O)C(C)C3CCC3)cnc12,256.14554,[M-H]-,60.0,val,Cc1cccn2c(NC(=O)C(C)C3CCC3)cnc12 +459018,Cc1cccn2c(NC(=O)C(C)C3CCC3)cnc12,256.14554,[M-H]-,20.0,val,Cc1cccn2c(NC(=O)C(C)C3CCC3)cnc12 +459019,Cc1cccn2c(NC(=O)C(C)C3CCC3)cnc12,256.14554,[M-H]-,45.0,val,Cc1cccn2c(NC(=O)C(C)C3CCC3)cnc12 +459020,Cc1cccn2c(NC(=O)C(C)C3CCC3)cnc12,256.14554,[M-H]-,60.0,val,Cc1cccn2c(NC(=O)C(C)C3CCC3)cnc12 +459021,Cc1cccn2c(NC(=O)C(C)C3CCC3)cnc12,256.14554,[M-H]-,20.0,val,Cc1cccn2c(NC(=O)C(C)C3CCC3)cnc12 +459022,Cc1cccn2c(NC(=O)C(C)C3CCC3)cnc12,256.14554,[M-H]-,45.0,val,Cc1cccn2c(NC(=O)C(C)C3CCC3)cnc12 +459023,N#Cc1c(N2CCCC2C2CCCOC2)nccc1,258.16009,[M+H]+,20.0,val,N#Cc1cccnc1N1CCCC1C1CCCOC1 +459024,N#Cc1c(N2CCCC2C2CCCOC2)nccc1,258.16009,[M+H]+,20.0,val,N#Cc1cccnc1N1CCCC1C1CCCOC1 +459025,N#Cc1c(N2CCCC2C2CCCOC2)nccc1,258.16009,[M+H]+,60.0,val,N#Cc1cccnc1N1CCCC1C1CCCOC1 +459026,N#Cc1c(N2CCCC2C2CCCOC2)nccc1,258.16009,[M+H]+,20.0,val,N#Cc1cccnc1N1CCCC1C1CCCOC1 +459027,N#Cc1c(N2CCCC2C2CCCOC2)nccc1,258.16009,[M+H]+,45.0,val,N#Cc1cccnc1N1CCCC1C1CCCOC1 +459028,N#Cc1c(N2CCCC2C2CCCOC2)nccc1,258.16009,[M+H]+,60.0,val,N#Cc1cccnc1N1CCCC1C1CCCOC1 +459029,N#Cc1c(N2CCCC2C2CCCOC2)nccc1,258.16009,[M+H]+,20.0,val,N#Cc1cccnc1N1CCCC1C1CCCOC1 +459030,N#Cc1c(N2CCCC2C2CCCOC2)nccc1,258.16009,[M+H]+,45.0,val,N#Cc1cccnc1N1CCCC1C1CCCOC1 +459031,Cc1cccn2c(NC(=O)C(C)C3CCC3)cnc12,258.16009,[M+H]+,20.0,val,Cc1cccn2c(NC(=O)C(C)C3CCC3)cnc12 +459032,Cc1cccn2c(NC(=O)C(C)C3CCC3)cnc12,258.16009,[M+H]+,20.0,val,Cc1cccn2c(NC(=O)C(C)C3CCC3)cnc12 +459033,Cc1cccn2c(NC(=O)C(C)C3CCC3)cnc12,258.16009,[M+H]+,30.0,val,Cc1cccn2c(NC(=O)C(C)C3CCC3)cnc12 +459034,Cc1cccn2c(NC(=O)C(C)C3CCC3)cnc12,258.16009,[M+H]+,60.0,val,Cc1cccn2c(NC(=O)C(C)C3CCC3)cnc12 +459035,Cc1cccn2c(NC(=O)C(C)C3CCC3)cnc12,258.16009,[M+H]+,20.0,val,Cc1cccn2c(NC(=O)C(C)C3CCC3)cnc12 +459036,Cc1cccn2c(NC(=O)C(C)C3CCC3)cnc12,258.16009,[M+H]+,45.0,val,Cc1cccn2c(NC(=O)C(C)C3CCC3)cnc12 +459037,Cc1cccn2c(NC(=O)C(C)C3CCC3)cnc12,258.16009,[M+H]+,60.0,val,Cc1cccn2c(NC(=O)C(C)C3CCC3)cnc12 +459038,Cc1cccn2c(NC(=O)C(C)C3CCC3)cnc12,258.16009,[M+H]+,20.0,val,Cc1cccn2c(NC(=O)C(C)C3CCC3)cnc12 +459039,OC1CCN(Cc2nn(-c3ccccc3)cc2)CC1,258.16009,[M+H]+,20.0,val,OC1CCN(Cc2ccn(-c3ccccc3)n2)CC1 +459040,OC1CCN(Cc2nn(-c3ccccc3)cc2)CC1,258.16009,[M+H]+,20.0,val,OC1CCN(Cc2ccn(-c3ccccc3)n2)CC1 +459041,OC1CCN(Cc2nn(-c3ccccc3)cc2)CC1,258.16009,[M+H]+,60.0,val,OC1CCN(Cc2ccn(-c3ccccc3)n2)CC1 +459042,OC1CCN(Cc2nn(-c3ccccc3)cc2)CC1,258.16009,[M+H]+,30.0,val,OC1CCN(Cc2ccn(-c3ccccc3)n2)CC1 +459043,OC1CCN(Cc2nn(-c3ccccc3)cc2)CC1,258.16009,[M+H]+,20.0,val,OC1CCN(Cc2ccn(-c3ccccc3)n2)CC1 +459044,OC1CCN(Cc2nn(-c3ccccc3)cc2)CC1,258.16009,[M+H]+,60.0,val,OC1CCN(Cc2ccn(-c3ccccc3)n2)CC1 +459045,OC1CCN(Cc2nn(-c3ccccc3)cc2)CC1,258.16009,[M+H]+,30.0,val,OC1CCN(Cc2ccn(-c3ccccc3)n2)CC1 +459046,OC1CCN(Cc2nn(-c3ccccc3)cc2)CC1,258.16009,[M+H]+,20.0,val,OC1CCN(Cc2ccn(-c3ccccc3)n2)CC1 +459047,CN(C(=O)C1CCCC1)c1nc2ccccc2n1C,258.16009,[M+H]+,20.0,val,CN(C(=O)C1CCCC1)c1nc2ccccc2n1C +459048,CN(C(=O)C1CCCC1)c1nc2ccccc2n1C,258.16009,[M+H]+,20.0,val,CN(C(=O)C1CCCC1)c1nc2ccccc2n1C +459049,CN(C(=O)C1CCCC1)c1nc2ccccc2n1C,258.16009,[M+H]+,60.0,val,CN(C(=O)C1CCCC1)c1nc2ccccc2n1C +459050,CN(C(=O)C1CCCC1)c1nc2ccccc2n1C,258.16009,[M+H]+,30.0,val,CN(C(=O)C1CCCC1)c1nc2ccccc2n1C +459051,CN(C(=O)C1CCCC1)c1nc2ccccc2n1C,258.16009,[M+H]+,20.0,val,CN(C(=O)C1CCCC1)c1nc2ccccc2n1C +459052,CN(C(=O)C1CCCC1)c1nc2ccccc2n1C,258.16009,[M+H]+,60.0,val,CN(C(=O)C1CCCC1)c1nc2ccccc2n1C +459053,CN(C(=O)C1CCCC1)c1nc2ccccc2n1C,258.16009,[M+H]+,30.0,val,CN(C(=O)C1CCCC1)c1nc2ccccc2n1C +459054,CN(C(=O)C1CCCC1)c1nc2ccccc2n1C,258.16009,[M+H]+,20.0,val,CN(C(=O)C1CCCC1)c1nc2ccccc2n1C +459055,CC1CCCN(C(=O)c2c3c(ccc2)ncn3C)C1,258.16009,[M+H]+,20.0,val,CC1CCCN(C(=O)c2cccc3ncn(C)c23)C1 +459056,CC1CCCN(C(=O)c2c3c(ccc2)ncn3C)C1,258.16009,[M+H]+,20.0,val,CC1CCCN(C(=O)c2cccc3ncn(C)c23)C1 +459057,CC1CCCN(C(=O)c2c3c(ccc2)ncn3C)C1,258.16009,[M+H]+,60.0,val,CC1CCCN(C(=O)c2cccc3ncn(C)c23)C1 +459058,CC1CCCN(C(=O)c2c3c(ccc2)ncn3C)C1,258.16009,[M+H]+,20.0,val,CC1CCCN(C(=O)c2cccc3ncn(C)c23)C1 +459059,CC1CCCN(C(=O)c2c3c(ccc2)ncn3C)C1,258.16009,[M+H]+,60.0,val,CC1CCCN(C(=O)c2cccc3ncn(C)c23)C1 +459060,CC1CCCN(C(=O)c2c3c(ccc2)ncn3C)C1,258.16009,[M+H]+,20.0,val,CC1CCCN(C(=O)c2cccc3ncn(C)c23)C1 +459061,COc1ccc(-c2nc(C)nn2C2CCCC2)cc1,258.16009,[M+H]+,20.0,val,COc1ccc(-c2nc(C)nn2C2CCCC2)cc1 +459062,COc1ccc(-c2nc(C)nn2C2CCCC2)cc1,258.16009,[M+H]+,20.0,val,COc1ccc(-c2nc(C)nn2C2CCCC2)cc1 +459063,COc1ccc(-c2nc(C)nn2C2CCCC2)cc1,258.16009,[M+H]+,60.0,val,COc1ccc(-c2nc(C)nn2C2CCCC2)cc1 +459064,COc1ccc(-c2nc(C)nn2C2CCCC2)cc1,258.16009,[M+H]+,30.0,val,COc1ccc(-c2nc(C)nn2C2CCCC2)cc1 +459065,COc1ccc(-c2nc(C)nn2C2CCCC2)cc1,258.16009,[M+H]+,20.0,val,COc1ccc(-c2nc(C)nn2C2CCCC2)cc1 +459066,COc1ccc(-c2nc(C)nn2C2CCCC2)cc1,258.16009,[M+H]+,60.0,val,COc1ccc(-c2nc(C)nn2C2CCCC2)cc1 +459067,COc1ccc(-c2nc(C)nn2C2CCCC2)cc1,258.16009,[M+H]+,30.0,val,COc1ccc(-c2nc(C)nn2C2CCCC2)cc1 +459068,COc1ccc(-c2nc(C)nn2C2CCCC2)cc1,258.16009,[M+H]+,20.0,val,COc1ccc(-c2nc(C)nn2C2CCCC2)cc1 +459069,c1ccc(CNc2nnc(CC3CCCC3)o2)cc1,258.16009,[M+H]+,20.0,val,c1ccc(CNc2nnc(CC3CCCC3)o2)cc1 +459070,c1ccc(CNc2nnc(CC3CCCC3)o2)cc1,258.16009,[M+H]+,20.0,val,c1ccc(CNc2nnc(CC3CCCC3)o2)cc1 +459071,c1ccc(CNc2nnc(CC3CCCC3)o2)cc1,258.16009,[M+H]+,60.0,val,c1ccc(CNc2nnc(CC3CCCC3)o2)cc1 +459072,c1ccc(CNc2nnc(CC3CCCC3)o2)cc1,258.16009,[M+H]+,30.0,val,c1ccc(CNc2nnc(CC3CCCC3)o2)cc1 +459073,c1ccc(CNc2nnc(CC3CCCC3)o2)cc1,258.16009,[M+H]+,20.0,val,c1ccc(CNc2nnc(CC3CCCC3)o2)cc1 +459074,c1ccc(CNc2nnc(CC3CCCC3)o2)cc1,258.16009,[M+H]+,60.0,val,c1ccc(CNc2nnc(CC3CCCC3)o2)cc1 +459075,c1ccc(CNc2nnc(CC3CCCC3)o2)cc1,258.16009,[M+H]+,30.0,val,c1ccc(CNc2nnc(CC3CCCC3)o2)cc1 +459076,c1ccc(CNc2nnc(CC3CCCC3)o2)cc1,258.16009,[M+H]+,20.0,val,c1ccc(CNc2nnc(CC3CCCC3)o2)cc1 +459077,CC(C(=O)N1c2c(cncc2)N2CCC1C2)C1CC1,258.16009,[M+H]+,20.0,val,CC(C(=O)N1c2ccncc2N2CCC1C2)C1CC1 +459078,CC(C(=O)N1c2c(cncc2)N2CCC1C2)C1CC1,258.16009,[M+H]+,20.0,val,CC(C(=O)N1c2ccncc2N2CCC1C2)C1CC1 +459079,CC(C(=O)N1c2c(cncc2)N2CCC1C2)C1CC1,258.16009,[M+H]+,60.0,val,CC(C(=O)N1c2ccncc2N2CCC1C2)C1CC1 +459080,CC(C(=O)N1c2c(cncc2)N2CCC1C2)C1CC1,258.16009,[M+H]+,30.0,val,CC(C(=O)N1c2ccncc2N2CCC1C2)C1CC1 +459081,CC(C(=O)N1c2c(cncc2)N2CCC1C2)C1CC1,258.16009,[M+H]+,20.0,val,CC(C(=O)N1c2ccncc2N2CCC1C2)C1CC1 +459082,CC(C(=O)N1c2c(cncc2)N2CCC1C2)C1CC1,258.16009,[M+H]+,60.0,val,CC(C(=O)N1c2ccncc2N2CCC1C2)C1CC1 +459083,CC(C(=O)N1c2c(cncc2)N2CCC1C2)C1CC1,258.16009,[M+H]+,30.0,val,CC(C(=O)N1c2ccncc2N2CCC1C2)C1CC1 +459084,CC(C(=O)N1c2c(cncc2)N2CCC1C2)C1CC1,258.16009,[M+H]+,20.0,val,CC(C(=O)N1c2ccncc2N2CCC1C2)C1CC1 +459085,CC(=O)NCc1cn(-c2ccccc2)nc1C(C)C,258.16009,[M+H]+,20.0,val,CC(=O)NCc1cn(-c2ccccc2)nc1C(C)C +459086,CC(=O)NCc1cn(-c2ccccc2)nc1C(C)C,258.16009,[M+H]+,20.0,val,CC(=O)NCc1cn(-c2ccccc2)nc1C(C)C +459087,CC(=O)NCc1cn(-c2ccccc2)nc1C(C)C,258.16009,[M+H]+,60.0,val,CC(=O)NCc1cn(-c2ccccc2)nc1C(C)C +459088,CC(=O)NCc1cn(-c2ccccc2)nc1C(C)C,258.16009,[M+H]+,30.0,val,CC(=O)NCc1cn(-c2ccccc2)nc1C(C)C +459089,CC(=O)NCc1cn(-c2ccccc2)nc1C(C)C,258.16009,[M+H]+,20.0,val,CC(=O)NCc1cn(-c2ccccc2)nc1C(C)C +459090,CC(=O)NCc1cn(-c2ccccc2)nc1C(C)C,258.16009,[M+H]+,60.0,val,CC(=O)NCc1cn(-c2ccccc2)nc1C(C)C +459091,CC(=O)NCc1cn(-c2ccccc2)nc1C(C)C,258.16009,[M+H]+,30.0,val,CC(=O)NCc1cn(-c2ccccc2)nc1C(C)C +459092,CC(=O)NCc1cn(-c2ccccc2)nc1C(C)C,258.16009,[M+H]+,20.0,val,CC(=O)NCc1cn(-c2ccccc2)nc1C(C)C +459093,CS(=O)(=O)N1CCCC(NC(=O)c2cc3ccccc3[nH]2)C1,320.10744,[M-H]-,20.0,val,CS(=O)(=O)N1CCCC(NC(=O)c2cc3ccccc3[nH]2)C1 +459094,CS(=O)(=O)N1CCCC(NC(=O)c2cc3ccccc3[nH]2)C1,320.10744,[M-H]-,20.0,val,CS(=O)(=O)N1CCCC(NC(=O)c2cc3ccccc3[nH]2)C1 +459095,CS(=O)(=O)N1CCCC(NC(=O)c2cc3ccccc3[nH]2)C1,320.10744,[M-H]-,60.0,val,CS(=O)(=O)N1CCCC(NC(=O)c2cc3ccccc3[nH]2)C1 +459096,CS(=O)(=O)N1CCCC(NC(=O)c2cc3ccccc3[nH]2)C1,320.10744,[M-H]-,30.0,val,CS(=O)(=O)N1CCCC(NC(=O)c2cc3ccccc3[nH]2)C1 +459097,CS(=O)(=O)N1CCCC(NC(=O)c2cc3ccccc3[nH]2)C1,320.10744,[M-H]-,20.0,val,CS(=O)(=O)N1CCCC(NC(=O)c2cc3ccccc3[nH]2)C1 +459098,CS(=O)(=O)N1CCCC(NC(=O)c2cc3ccccc3[nH]2)C1,356.08411,[M+Cl]-,20.0,val,CS(=O)(=O)N1CCCC(NC(=O)c2cc3ccccc3[nH]2)C1 +459099,CS(=O)(=O)N1CCCC(NC(=O)c2cc3ccccc3[nH]2)C1,356.08411,[M+Cl]-,20.0,val,CS(=O)(=O)N1CCCC(NC(=O)c2cc3ccccc3[nH]2)C1 +459100,CS(=O)(=O)N1CCCC(NC(=O)c2cc3ccccc3[nH]2)C1,356.08411,[M+Cl]-,60.0,val,CS(=O)(=O)N1CCCC(NC(=O)c2cc3ccccc3[nH]2)C1 +459101,CS(=O)(=O)N1CCCC(NC(=O)c2cc3ccccc3[nH]2)C1,356.08411,[M+Cl]-,15.0,val,CS(=O)(=O)N1CCCC(NC(=O)c2cc3ccccc3[nH]2)C1 +459102,CS(=O)(=O)N1CCCC(NC(=O)c2cc3ccccc3[nH]2)C1,356.08411,[M+Cl]-,20.0,val,CS(=O)(=O)N1CCCC(NC(=O)c2cc3ccccc3[nH]2)C1 +459103,CS(=O)(=O)N1CCCC(NC(=O)c2cc3ccccc3[nH]2)C1,366.11291,[M+FA]-,20.0,val,CS(=O)(=O)N1CCCC(NC(=O)c2cc3ccccc3[nH]2)C1 +459104,CS(=O)(=O)N1CCCC(NC(=O)c2cc3ccccc3[nH]2)C1,366.11291,[M+FA]-,20.0,val,CS(=O)(=O)N1CCCC(NC(=O)c2cc3ccccc3[nH]2)C1 +459105,CS(=O)(=O)N1CCCC(NC(=O)c2cc3ccccc3[nH]2)C1,366.11291,[M+FA]-,60.0,val,CS(=O)(=O)N1CCCC(NC(=O)c2cc3ccccc3[nH]2)C1 +459106,CS(=O)(=O)N1CCCC(NC(=O)c2cc3ccccc3[nH]2)C1,366.11291,[M+FA]-,15.0,val,CS(=O)(=O)N1CCCC(NC(=O)c2cc3ccccc3[nH]2)C1 +459107,CS(=O)(=O)N1CCCC(NC(=O)c2cc3ccccc3[nH]2)C1,366.11291,[M+FA]-,20.0,val,CS(=O)(=O)N1CCCC(NC(=O)c2cc3ccccc3[nH]2)C1 +459108,O=C(Cn1cnc2c(ccs2)c1=O)NCC1(O)CCCCC1,320.10744,[M-H]-,20.0,val,O=C(Cn1cnc2sccc2c1=O)NCC1(O)CCCCC1 +459109,O=C(Cn1cnc2c(ccs2)c1=O)NCC1(O)CCCCC1,320.10744,[M-H]-,20.0,val,O=C(Cn1cnc2sccc2c1=O)NCC1(O)CCCCC1 +459110,O=C(Cn1cnc2c(ccs2)c1=O)NCC1(O)CCCCC1,320.10744,[M-H]-,60.0,val,O=C(Cn1cnc2sccc2c1=O)NCC1(O)CCCCC1 +459111,O=C(Cn1cnc2c(ccs2)c1=O)NCC1(O)CCCCC1,320.10744,[M-H]-,30.0,val,O=C(Cn1cnc2sccc2c1=O)NCC1(O)CCCCC1 +459112,O=C(Cn1cnc2c(ccs2)c1=O)NCC1(O)CCCCC1,320.10744,[M-H]-,20.0,val,O=C(Cn1cnc2sccc2c1=O)NCC1(O)CCCCC1 +459113,O=C(Cn1cnc2c(ccs2)c1=O)NCC1(O)CCCCC1,320.10744,[M-H]-,45.0,val,O=C(Cn1cnc2sccc2c1=O)NCC1(O)CCCCC1 +459114,O=C(Cn1cnc2c(ccs2)c1=O)NCC1(O)CCCCC1,320.10744,[M-H]-,60.0,val,O=C(Cn1cnc2sccc2c1=O)NCC1(O)CCCCC1 +459115,O=C(Cn1cnc2c(ccs2)c1=O)NCC1(O)CCCCC1,320.10744,[M-H]-,20.0,val,O=C(Cn1cnc2sccc2c1=O)NCC1(O)CCCCC1 +459116,O=C(Cn1cnc2c(ccs2)c1=O)NCC1(O)CCCCC1,366.11291,[M+FA]-,20.0,val,O=C(Cn1cnc2sccc2c1=O)NCC1(O)CCCCC1 +459117,O=C(Cn1cnc2c(ccs2)c1=O)NCC1(O)CCCCC1,366.11291,[M+FA]-,20.0,val,O=C(Cn1cnc2sccc2c1=O)NCC1(O)CCCCC1 +459118,O=C(Cn1cnc2c(ccs2)c1=O)NCC1(O)CCCCC1,366.11291,[M+FA]-,60.0,val,O=C(Cn1cnc2sccc2c1=O)NCC1(O)CCCCC1 +459119,O=C(Cn1cnc2c(ccs2)c1=O)NCC1(O)CCCCC1,366.11291,[M+FA]-,15.0,val,O=C(Cn1cnc2sccc2c1=O)NCC1(O)CCCCC1 +459120,O=C(Cn1cnc2c(ccs2)c1=O)NCC1(O)CCCCC1,366.11291,[M+FA]-,20.0,val,O=C(Cn1cnc2sccc2c1=O)NCC1(O)CCCCC1 +459121,Cc1noc2c1cc(S(=O)(=O)NCCC1=CCCCC1)cn2,320.10744,[M-H]-,20.0,val,Cc1noc2ncc(S(=O)(=O)NCCC3=CCCCC3)cc12 +459122,Cc1noc2c1cc(S(=O)(=O)NCCC1=CCCCC1)cn2,320.10744,[M-H]-,20.0,val,Cc1noc2ncc(S(=O)(=O)NCCC3=CCCCC3)cc12 +459123,Cc1noc2c1cc(S(=O)(=O)NCCC1=CCCCC1)cn2,320.10744,[M-H]-,60.0,val,Cc1noc2ncc(S(=O)(=O)NCCC3=CCCCC3)cc12 +459124,Cc1noc2c1cc(S(=O)(=O)NCCC1=CCCCC1)cn2,320.10744,[M-H]-,20.0,val,Cc1noc2ncc(S(=O)(=O)NCCC3=CCCCC3)cc12 +459125,Cc1noc2c1cc(S(=O)(=O)NCCC1=CCCCC1)cn2,320.10744,[M-H]-,45.0,val,Cc1noc2ncc(S(=O)(=O)NCCC3=CCCCC3)cc12 +459126,Cc1noc2c1cc(S(=O)(=O)NCCC1=CCCCC1)cn2,320.10744,[M-H]-,60.0,val,Cc1noc2ncc(S(=O)(=O)NCCC3=CCCCC3)cc12 +459127,Cc1noc2c1cc(S(=O)(=O)NCCC1=CCCCC1)cn2,320.10744,[M-H]-,20.0,val,Cc1noc2ncc(S(=O)(=O)NCCC3=CCCCC3)cc12 +459128,Cc1noc2c1cc(S(=O)(=O)NCCC1=CCCCC1)cn2,320.10744,[M-H]-,45.0,val,Cc1noc2ncc(S(=O)(=O)NCCC3=CCCCC3)cc12 +459129,Cc1noc2c1cc(S(=O)(=O)NCCC1=CCCCC1)cn2,356.08411,[M+Cl]-,20.0,val,Cc1noc2ncc(S(=O)(=O)NCCC3=CCCCC3)cc12 +459130,Cc1noc2c1cc(S(=O)(=O)NCCC1=CCCCC1)cn2,356.08411,[M+Cl]-,20.0,val,Cc1noc2ncc(S(=O)(=O)NCCC3=CCCCC3)cc12 +459131,Cc1noc2c1cc(S(=O)(=O)NCCC1=CCCCC1)cn2,356.08411,[M+Cl]-,60.0,val,Cc1noc2ncc(S(=O)(=O)NCCC3=CCCCC3)cc12 +459132,Cc1noc2c1cc(S(=O)(=O)NCCC1=CCCCC1)cn2,356.08411,[M+Cl]-,15.0,val,Cc1noc2ncc(S(=O)(=O)NCCC3=CCCCC3)cc12 +459133,Cc1noc2c1cc(S(=O)(=O)NCCC1=CCCCC1)cn2,356.08411,[M+Cl]-,20.0,val,Cc1noc2ncc(S(=O)(=O)NCCC3=CCCCC3)cc12 +459134,Cc1noc2c1cc(S(=O)(=O)NCCC1=CCCCC1)cn2,366.11291,[M+FA]-,15.0,val,Cc1noc2ncc(S(=O)(=O)NCCC3=CCCCC3)cc12 +459135,NS(=O)(=O)CC1CCCN(C(=O)c2cc3ccccc3[nH]2)C1,320.10744,[M-H]-,20.0,val,NS(=O)(=O)CC1CCCN(C(=O)c2cc3ccccc3[nH]2)C1 +459136,NS(=O)(=O)CC1CCCN(C(=O)c2cc3ccccc3[nH]2)C1,320.10744,[M-H]-,20.0,val,NS(=O)(=O)CC1CCCN(C(=O)c2cc3ccccc3[nH]2)C1 +459137,NS(=O)(=O)CC1CCCN(C(=O)c2cc3ccccc3[nH]2)C1,320.10744,[M-H]-,60.0,val,NS(=O)(=O)CC1CCCN(C(=O)c2cc3ccccc3[nH]2)C1 +459138,NS(=O)(=O)CC1CCCN(C(=O)c2cc3ccccc3[nH]2)C1,320.10744,[M-H]-,30.0,val,NS(=O)(=O)CC1CCCN(C(=O)c2cc3ccccc3[nH]2)C1 +459139,NS(=O)(=O)CC1CCCN(C(=O)c2cc3ccccc3[nH]2)C1,320.10744,[M-H]-,20.0,val,NS(=O)(=O)CC1CCCN(C(=O)c2cc3ccccc3[nH]2)C1 +459140,NS(=O)(=O)CC1CCCN(C(=O)c2cc3ccccc3[nH]2)C1,356.08411,[M+Cl]-,20.0,val,NS(=O)(=O)CC1CCCN(C(=O)c2cc3ccccc3[nH]2)C1 +459141,NS(=O)(=O)CC1CCCN(C(=O)c2cc3ccccc3[nH]2)C1,356.08411,[M+Cl]-,20.0,val,NS(=O)(=O)CC1CCCN(C(=O)c2cc3ccccc3[nH]2)C1 +459142,NS(=O)(=O)CC1CCCN(C(=O)c2cc3ccccc3[nH]2)C1,356.08411,[M+Cl]-,60.0,val,NS(=O)(=O)CC1CCCN(C(=O)c2cc3ccccc3[nH]2)C1 +459143,NS(=O)(=O)CC1CCCN(C(=O)c2cc3ccccc3[nH]2)C1,356.08411,[M+Cl]-,15.0,val,NS(=O)(=O)CC1CCCN(C(=O)c2cc3ccccc3[nH]2)C1 +459144,NS(=O)(=O)CC1CCCN(C(=O)c2cc3ccccc3[nH]2)C1,356.08411,[M+Cl]-,20.0,val,NS(=O)(=O)CC1CCCN(C(=O)c2cc3ccccc3[nH]2)C1 +459145,N#Cc1cc(NCCO)c(S(=O)(=O)N2CCCC3CC32)cc1,320.10744,[M-H]-,20.0,val,N#Cc1ccc(S(=O)(=O)N2CCCC3CC32)c(NCCO)c1 +459146,N#Cc1cc(NCCO)c(S(=O)(=O)N2CCCC3CC32)cc1,320.10744,[M-H]-,20.0,val,N#Cc1ccc(S(=O)(=O)N2CCCC3CC32)c(NCCO)c1 +459147,N#Cc1cc(NCCO)c(S(=O)(=O)N2CCCC3CC32)cc1,320.10744,[M-H]-,60.0,val,N#Cc1ccc(S(=O)(=O)N2CCCC3CC32)c(NCCO)c1 +459148,N#Cc1cc(NCCO)c(S(=O)(=O)N2CCCC3CC32)cc1,320.10744,[M-H]-,30.0,val,N#Cc1ccc(S(=O)(=O)N2CCCC3CC32)c(NCCO)c1 +459149,N#Cc1cc(NCCO)c(S(=O)(=O)N2CCCC3CC32)cc1,320.10744,[M-H]-,20.0,val,N#Cc1ccc(S(=O)(=O)N2CCCC3CC32)c(NCCO)c1 +459150,N#Cc1cc(NCCO)c(S(=O)(=O)N2CCCC3CC32)cc1,320.10744,[M-H]-,60.0,val,N#Cc1ccc(S(=O)(=O)N2CCCC3CC32)c(NCCO)c1 +459151,N#Cc1cc(NCCO)c(S(=O)(=O)N2CCCC3CC32)cc1,320.10744,[M-H]-,30.0,val,N#Cc1ccc(S(=O)(=O)N2CCCC3CC32)c(NCCO)c1 +459152,N#Cc1cc(NCCO)c(S(=O)(=O)N2CCCC3CC32)cc1,320.10744,[M-H]-,20.0,val,N#Cc1ccc(S(=O)(=O)N2CCCC3CC32)c(NCCO)c1 +459153,N#Cc1cc(NCCO)c(S(=O)(=O)N2CCCC3CC32)cc1,366.11291,[M+FA]-,20.0,val,N#Cc1ccc(S(=O)(=O)N2CCCC3CC32)c(NCCO)c1 +459154,N#Cc1cc(NCCO)c(S(=O)(=O)N2CCCC3CC32)cc1,366.11291,[M+FA]-,20.0,val,N#Cc1ccc(S(=O)(=O)N2CCCC3CC32)c(NCCO)c1 +459155,N#Cc1cc(NCCO)c(S(=O)(=O)N2CCCC3CC32)cc1,366.11291,[M+FA]-,60.0,val,N#Cc1ccc(S(=O)(=O)N2CCCC3CC32)c(NCCO)c1 +459156,N#Cc1cc(NCCO)c(S(=O)(=O)N2CCCC3CC32)cc1,366.11291,[M+FA]-,15.0,val,N#Cc1ccc(S(=O)(=O)N2CCCC3CC32)c(NCCO)c1 +459157,N#Cc1cc(NCCO)c(S(=O)(=O)N2CCCC3CC32)cc1,366.11291,[M+FA]-,20.0,val,N#Cc1ccc(S(=O)(=O)N2CCCC3CC32)c(NCCO)c1 +459158,Cc1n[nH]c(C)c1NS(=O)(=O)c1cc2c(cc1)OC(C)(C)C2,320.10744,[M-H]-,20.0,val,Cc1n[nH]c(C)c1NS(=O)(=O)c1ccc2c(c1)CC(C)(C)O2 +459159,Cc1n[nH]c(C)c1NS(=O)(=O)c1cc2c(cc1)OC(C)(C)C2,320.10744,[M-H]-,20.0,val,Cc1n[nH]c(C)c1NS(=O)(=O)c1ccc2c(c1)CC(C)(C)O2 +459160,Cc1n[nH]c(C)c1NS(=O)(=O)c1cc2c(cc1)OC(C)(C)C2,320.10744,[M-H]-,60.0,val,Cc1n[nH]c(C)c1NS(=O)(=O)c1ccc2c(c1)CC(C)(C)O2 +459161,Cc1n[nH]c(C)c1NS(=O)(=O)c1cc2c(cc1)OC(C)(C)C2,320.10744,[M-H]-,20.0,val,Cc1n[nH]c(C)c1NS(=O)(=O)c1ccc2c(c1)CC(C)(C)O2 +459162,Cc1n[nH]c(C)c1NS(=O)(=O)c1cc2c(cc1)OC(C)(C)C2,320.10744,[M-H]-,45.0,val,Cc1n[nH]c(C)c1NS(=O)(=O)c1ccc2c(c1)CC(C)(C)O2 +459163,Cc1c(C)c(N(C)S(=O)(=O)c2c3OCCCn3nc2)ccc1,322.12199,[M+H]+,20.0,val,Cc1cccc(N(C)S(=O)(=O)c2cnn3c2OCCC3)c1C +459164,Cc1c(C)c(N(C)S(=O)(=O)c2c3OCCCn3nc2)ccc1,322.12199,[M+H]+,20.0,val,Cc1cccc(N(C)S(=O)(=O)c2cnn3c2OCCC3)c1C +459165,Cc1c(C)c(N(C)S(=O)(=O)c2c3OCCCn3nc2)ccc1,322.12199,[M+H]+,60.0,val,Cc1cccc(N(C)S(=O)(=O)c2cnn3c2OCCC3)c1C +459166,Cc1c(C)c(N(C)S(=O)(=O)c2c3OCCCn3nc2)ccc1,322.12199,[M+H]+,30.0,val,Cc1cccc(N(C)S(=O)(=O)c2cnn3c2OCCC3)c1C +459167,Cc1c(C)c(N(C)S(=O)(=O)c2c3OCCCn3nc2)ccc1,322.12199,[M+H]+,20.0,val,Cc1cccc(N(C)S(=O)(=O)c2cnn3c2OCCC3)c1C +459168,Cc1c(C)c(N(C)S(=O)(=O)c2c3OCCCn3nc2)ccc1,322.12199,[M+H]+,60.0,val,Cc1cccc(N(C)S(=O)(=O)c2cnn3c2OCCC3)c1C +459169,Cc1c(C)c(N(C)S(=O)(=O)c2c3OCCCn3nc2)ccc1,322.12199,[M+H]+,30.0,val,Cc1cccc(N(C)S(=O)(=O)c2cnn3c2OCCC3)c1C +459170,Cc1c(C)c(N(C)S(=O)(=O)c2c3OCCCn3nc2)ccc1,322.12199,[M+H]+,20.0,val,Cc1cccc(N(C)S(=O)(=O)c2cnn3c2OCCC3)c1C +459171,CN(c1nn(C)cc1)S(=O)(=O)c1cc2c(cc1)OC(C)(C)C2,322.12199,[M+H]+,20.0,val,CN(c1ccn(C)n1)S(=O)(=O)c1ccc2c(c1)CC(C)(C)O2 +459172,CN(c1nn(C)cc1)S(=O)(=O)c1cc2c(cc1)OC(C)(C)C2,322.12199,[M+H]+,20.0,val,CN(c1ccn(C)n1)S(=O)(=O)c1ccc2c(c1)CC(C)(C)O2 +459173,CN(c1nn(C)cc1)S(=O)(=O)c1cc2c(cc1)OC(C)(C)C2,322.12199,[M+H]+,60.0,val,CN(c1ccn(C)n1)S(=O)(=O)c1ccc2c(c1)CC(C)(C)O2 +459174,CN(c1nn(C)cc1)S(=O)(=O)c1cc2c(cc1)OC(C)(C)C2,322.12199,[M+H]+,30.0,val,CN(c1ccn(C)n1)S(=O)(=O)c1ccc2c(c1)CC(C)(C)O2 +459175,CN(c1nn(C)cc1)S(=O)(=O)c1cc2c(cc1)OC(C)(C)C2,322.12199,[M+H]+,20.0,val,CN(c1ccn(C)n1)S(=O)(=O)c1ccc2c(c1)CC(C)(C)O2 +459176,CN(c1nn(C)cc1)S(=O)(=O)c1cc2c(cc1)OC(C)(C)C2,322.12199,[M+H]+,60.0,val,CN(c1ccn(C)n1)S(=O)(=O)c1ccc2c(c1)CC(C)(C)O2 +459177,CN(c1nn(C)cc1)S(=O)(=O)c1cc2c(cc1)OC(C)(C)C2,322.12199,[M+H]+,30.0,val,CN(c1ccn(C)n1)S(=O)(=O)c1ccc2c(c1)CC(C)(C)O2 +459178,CN(c1nn(C)cc1)S(=O)(=O)c1cc2c(cc1)OC(C)(C)C2,322.12199,[M+H]+,20.0,val,CN(c1ccn(C)n1)S(=O)(=O)c1ccc2c(c1)CC(C)(C)O2 +459179,CN(c1nn(C)cc1)S(=O)(=O)c1cc2c(cc1)OC(C)(C)C2,344.10393,[M+Na]+,20.0,val,CN(c1ccn(C)n1)S(=O)(=O)c1ccc2c(c1)CC(C)(C)O2 +459180,CN(c1nn(C)cc1)S(=O)(=O)c1cc2c(cc1)OC(C)(C)C2,344.10393,[M+Na]+,20.0,val,CN(c1ccn(C)n1)S(=O)(=O)c1ccc2c(c1)CC(C)(C)O2 +459181,CN(c1nn(C)cc1)S(=O)(=O)c1cc2c(cc1)OC(C)(C)C2,344.10393,[M+Na]+,30.0,val,CN(c1ccn(C)n1)S(=O)(=O)c1ccc2c(c1)CC(C)(C)O2 +459182,CN(c1nn(C)cc1)S(=O)(=O)c1cc2c(cc1)OC(C)(C)C2,344.10393,[M+Na]+,20.0,val,CN(c1ccn(C)n1)S(=O)(=O)c1ccc2c(c1)CC(C)(C)O2 +459183,O=C(Cn1cnc2c(ccs2)c1=O)NCC1(O)CCCCC1,304.11143,[M+H-H2O]+,20.0,val,O=C(Cn1cnc2sccc2c1=O)NCC1(O)CCCCC1 +459184,O=C(Cn1cnc2c(ccs2)c1=O)NCC1(O)CCCCC1,304.11143,[M+H-H2O]+,20.0,val,O=C(Cn1cnc2sccc2c1=O)NCC1(O)CCCCC1 +459185,O=C(Cn1cnc2c(ccs2)c1=O)NCC1(O)CCCCC1,304.11143,[M+H-H2O]+,60.0,val,O=C(Cn1cnc2sccc2c1=O)NCC1(O)CCCCC1 +459186,O=C(Cn1cnc2c(ccs2)c1=O)NCC1(O)CCCCC1,304.11143,[M+H-H2O]+,15.0,val,O=C(Cn1cnc2sccc2c1=O)NCC1(O)CCCCC1 +459187,O=C(Cn1cnc2c(ccs2)c1=O)NCC1(O)CCCCC1,304.11143,[M+H-H2O]+,20.0,val,O=C(Cn1cnc2sccc2c1=O)NCC1(O)CCCCC1 +459188,O=C(Cn1cnc2c(ccs2)c1=O)NCC1(O)CCCCC1,322.12199,[M+H]+,20.0,val,O=C(Cn1cnc2sccc2c1=O)NCC1(O)CCCCC1 +459189,O=C(Cn1cnc2c(ccs2)c1=O)NCC1(O)CCCCC1,322.12199,[M+H]+,20.0,val,O=C(Cn1cnc2sccc2c1=O)NCC1(O)CCCCC1 +459190,O=C(Cn1cnc2c(ccs2)c1=O)NCC1(O)CCCCC1,322.12199,[M+H]+,15.0,val,O=C(Cn1cnc2sccc2c1=O)NCC1(O)CCCCC1 +459191,O=C(Cn1cnc2c(ccs2)c1=O)NCC1(O)CCCCC1,322.12199,[M+H]+,60.0,val,O=C(Cn1cnc2sccc2c1=O)NCC1(O)CCCCC1 +459192,O=C(Cn1cnc2c(ccs2)c1=O)NCC1(O)CCCCC1,322.12199,[M+H]+,30.0,val,O=C(Cn1cnc2sccc2c1=O)NCC1(O)CCCCC1 +459193,O=C(Cn1cnc2c(ccs2)c1=O)NCC1(O)CCCCC1,322.12199,[M+H]+,20.0,val,O=C(Cn1cnc2sccc2c1=O)NCC1(O)CCCCC1 +459194,O=C(Cn1cnc2c(ccs2)c1=O)NCC1(O)CCCCC1,322.12199,[M+H]+,60.0,val,O=C(Cn1cnc2sccc2c1=O)NCC1(O)CCCCC1 +459195,O=C(Cn1cnc2c(ccs2)c1=O)NCC1(O)CCCCC1,322.12199,[M+H]+,20.0,val,O=C(Cn1cnc2sccc2c1=O)NCC1(O)CCCCC1 +459196,NS(=O)(=O)CC1CCCN(C(=O)c2cc3ccccc3[nH]2)C1,322.12199,[M+H]+,20.0,val,NS(=O)(=O)CC1CCCN(C(=O)c2cc3ccccc3[nH]2)C1 +459197,NS(=O)(=O)CC1CCCN(C(=O)c2cc3ccccc3[nH]2)C1,322.12199,[M+H]+,20.0,val,NS(=O)(=O)CC1CCCN(C(=O)c2cc3ccccc3[nH]2)C1 +459198,NS(=O)(=O)CC1CCCN(C(=O)c2cc3ccccc3[nH]2)C1,322.12199,[M+H]+,60.0,val,NS(=O)(=O)CC1CCCN(C(=O)c2cc3ccccc3[nH]2)C1 +459199,NS(=O)(=O)CC1CCCN(C(=O)c2cc3ccccc3[nH]2)C1,322.12199,[M+H]+,15.0,val,NS(=O)(=O)CC1CCCN(C(=O)c2cc3ccccc3[nH]2)C1 +459200,NS(=O)(=O)CC1CCCN(C(=O)c2cc3ccccc3[nH]2)C1,322.12199,[M+H]+,20.0,val,NS(=O)(=O)CC1CCCN(C(=O)c2cc3ccccc3[nH]2)C1 +459201,CC1Cc2c(ccc(S(=O)(=O)N(C)Cc3cn(C)nc3)c2)O1,322.12199,[M+H]+,20.0,val,CC1Cc2cc(S(=O)(=O)N(C)Cc3cnn(C)c3)ccc2O1 +459202,CC1Cc2c(ccc(S(=O)(=O)N(C)Cc3cn(C)nc3)c2)O1,322.12199,[M+H]+,20.0,val,CC1Cc2cc(S(=O)(=O)N(C)Cc3cnn(C)c3)ccc2O1 +459203,CC1Cc2c(ccc(S(=O)(=O)N(C)Cc3cn(C)nc3)c2)O1,322.12199,[M+H]+,60.0,val,CC1Cc2cc(S(=O)(=O)N(C)Cc3cnn(C)c3)ccc2O1 +459204,CC1Cc2c(ccc(S(=O)(=O)N(C)Cc3cn(C)nc3)c2)O1,322.12199,[M+H]+,30.0,val,CC1Cc2cc(S(=O)(=O)N(C)Cc3cnn(C)c3)ccc2O1 +459205,CC1Cc2c(ccc(S(=O)(=O)N(C)Cc3cn(C)nc3)c2)O1,322.12199,[M+H]+,20.0,val,CC1Cc2cc(S(=O)(=O)N(C)Cc3cnn(C)c3)ccc2O1 +459206,CC1Cc2c(ccc(S(=O)(=O)N(C)Cc3cn(C)nc3)c2)O1,322.12199,[M+H]+,60.0,val,CC1Cc2cc(S(=O)(=O)N(C)Cc3cnn(C)c3)ccc2O1 +459207,CC1Cc2c(ccc(S(=O)(=O)N(C)Cc3cn(C)nc3)c2)O1,322.12199,[M+H]+,30.0,val,CC1Cc2cc(S(=O)(=O)N(C)Cc3cnn(C)c3)ccc2O1 +459208,CC1Cc2c(ccc(S(=O)(=O)N(C)Cc3cn(C)nc3)c2)O1,322.12199,[M+H]+,20.0,val,CC1Cc2cc(S(=O)(=O)N(C)Cc3cnn(C)c3)ccc2O1 +459209,CS(=O)(=O)c1ccc(-c2noc(CCC3CCNC3)n2)cc1,322.12199,[M+H]+,20.0,val,CS(=O)(=O)c1ccc(-c2noc(CCC3CCNC3)n2)cc1 +459210,CS(=O)(=O)c1ccc(-c2noc(CCC3CCNC3)n2)cc1,322.12199,[M+H]+,20.0,val,CS(=O)(=O)c1ccc(-c2noc(CCC3CCNC3)n2)cc1 +459211,CS(=O)(=O)c1ccc(-c2noc(CCC3CCNC3)n2)cc1,322.12199,[M+H]+,60.0,val,CS(=O)(=O)c1ccc(-c2noc(CCC3CCNC3)n2)cc1 +459212,CS(=O)(=O)c1ccc(-c2noc(CCC3CCNC3)n2)cc1,322.12199,[M+H]+,20.0,val,CS(=O)(=O)c1ccc(-c2noc(CCC3CCNC3)n2)cc1 +459213,CS(=O)(=O)c1ccc(-c2noc(CCC3CCNC3)n2)cc1,322.12199,[M+H]+,45.0,val,CS(=O)(=O)c1ccc(-c2noc(CCC3CCNC3)n2)cc1 +459214,Cc1n[nH]c(C)c1NS(=O)(=O)c1cc2c(cc1)OC(C)(C)C2,322.12199,[M+H]+,20.0,val,Cc1n[nH]c(C)c1NS(=O)(=O)c1ccc2c(c1)CC(C)(C)O2 +459215,Cc1n[nH]c(C)c1NS(=O)(=O)c1cc2c(cc1)OC(C)(C)C2,322.12199,[M+H]+,20.0,val,Cc1n[nH]c(C)c1NS(=O)(=O)c1ccc2c(c1)CC(C)(C)O2 +459216,Cc1n[nH]c(C)c1NS(=O)(=O)c1cc2c(cc1)OC(C)(C)C2,322.12199,[M+H]+,60.0,val,Cc1n[nH]c(C)c1NS(=O)(=O)c1ccc2c(c1)CC(C)(C)O2 +459217,Cc1n[nH]c(C)c1NS(=O)(=O)c1cc2c(cc1)OC(C)(C)C2,322.12199,[M+H]+,20.0,val,Cc1n[nH]c(C)c1NS(=O)(=O)c1ccc2c(c1)CC(C)(C)O2 +459218,Cc1n[nH]c(C)c1NS(=O)(=O)c1cc2c(cc1)OC(C)(C)C2,322.12199,[M+H]+,45.0,val,Cc1n[nH]c(C)c1NS(=O)(=O)c1ccc2c(c1)CC(C)(C)O2 +459219,Cc1n[nH]c(C)c1NS(=O)(=O)c1cc2c(cc1)OC(C)(C)C2,322.12199,[M+H]+,60.0,val,Cc1n[nH]c(C)c1NS(=O)(=O)c1ccc2c(c1)CC(C)(C)O2 +459220,Cc1n[nH]c(C)c1NS(=O)(=O)c1cc2c(cc1)OC(C)(C)C2,322.12199,[M+H]+,20.0,val,Cc1n[nH]c(C)c1NS(=O)(=O)c1ccc2c(c1)CC(C)(C)O2 +459221,Cc1n[nH]c(C)c1NS(=O)(=O)c1cc2c(cc1)OC(C)(C)C2,322.12199,[M+H]+,45.0,val,Cc1n[nH]c(C)c1NS(=O)(=O)c1ccc2c(c1)CC(C)(C)O2 +459222,CS(=O)(=O)N1CCCC(NC(=O)c2cc3ccccc3[nH]2)C1,322.12199,[M+H]+,20.0,val,CS(=O)(=O)N1CCCC(NC(=O)c2cc3ccccc3[nH]2)C1 +459223,CS(=O)(=O)N1CCCC(NC(=O)c2cc3ccccc3[nH]2)C1,322.12199,[M+H]+,20.0,val,CS(=O)(=O)N1CCCC(NC(=O)c2cc3ccccc3[nH]2)C1 +459224,CS(=O)(=O)N1CCCC(NC(=O)c2cc3ccccc3[nH]2)C1,322.12199,[M+H]+,60.0,val,CS(=O)(=O)N1CCCC(NC(=O)c2cc3ccccc3[nH]2)C1 +459225,CS(=O)(=O)N1CCCC(NC(=O)c2cc3ccccc3[nH]2)C1,322.12199,[M+H]+,30.0,val,CS(=O)(=O)N1CCCC(NC(=O)c2cc3ccccc3[nH]2)C1 +459226,CS(=O)(=O)N1CCCC(NC(=O)c2cc3ccccc3[nH]2)C1,322.12199,[M+H]+,20.0,val,CS(=O)(=O)N1CCCC(NC(=O)c2cc3ccccc3[nH]2)C1 +459227,CS(=O)(=O)N1CCCC(NC(=O)c2cc3ccccc3[nH]2)C1,322.12199,[M+H]+,60.0,val,CS(=O)(=O)N1CCCC(NC(=O)c2cc3ccccc3[nH]2)C1 +459228,CS(=O)(=O)N1CCCC(NC(=O)c2cc3ccccc3[nH]2)C1,322.12199,[M+H]+,30.0,val,CS(=O)(=O)N1CCCC(NC(=O)c2cc3ccccc3[nH]2)C1 +459229,CS(=O)(=O)N1CCCC(NC(=O)c2cc3ccccc3[nH]2)C1,322.12199,[M+H]+,20.0,val,CS(=O)(=O)N1CCCC(NC(=O)c2cc3ccccc3[nH]2)C1 +459230,Cc1noc(C2CCCN(Cc3c(C)sc(C(=O)O)c3)C2)n1,322.12199,[M+H]+,20.0,val,Cc1noc(C2CCCN(Cc3cc(C(=O)O)sc3C)C2)n1 +459231,Cc1noc(C2CCCN(Cc3c(C)sc(C(=O)O)c3)C2)n1,322.12199,[M+H]+,20.0,val,Cc1noc(C2CCCN(Cc3cc(C(=O)O)sc3C)C2)n1 +459232,Cc1noc(C2CCCN(Cc3c(C)sc(C(=O)O)c3)C2)n1,322.12199,[M+H]+,60.0,val,Cc1noc(C2CCCN(Cc3cc(C(=O)O)sc3C)C2)n1 +459233,Cc1noc(C2CCCN(Cc3c(C)sc(C(=O)O)c3)C2)n1,322.12199,[M+H]+,30.0,val,Cc1noc(C2CCCN(Cc3cc(C(=O)O)sc3C)C2)n1 +459234,Cc1noc(C2CCCN(Cc3c(C)sc(C(=O)O)c3)C2)n1,322.12199,[M+H]+,20.0,val,Cc1noc(C2CCCN(Cc3cc(C(=O)O)sc3C)C2)n1 +459235,Cc1noc(C2CCCN(Cc3c(C)sc(C(=O)O)c3)C2)n1,322.12199,[M+H]+,60.0,val,Cc1noc(C2CCCN(Cc3cc(C(=O)O)sc3C)C2)n1 +459236,Cc1noc(C2CCCN(Cc3c(C)sc(C(=O)O)c3)C2)n1,322.12199,[M+H]+,30.0,val,Cc1noc(C2CCCN(Cc3cc(C(=O)O)sc3C)C2)n1 +459237,Cc1noc(C2CCCN(Cc3c(C)sc(C(=O)O)c3)C2)n1,322.12199,[M+H]+,20.0,val,Cc1noc(C2CCCN(Cc3cc(C(=O)O)sc3C)C2)n1 +459238,Cc1cc(C)cc(-c2noc(CC3CNCCS3(=O)=O)n2)c1,322.12199,[M+H]+,20.0,val,Cc1cc(C)cc(-c2noc(CC3CNCCS3(=O)=O)n2)c1 +459239,Cc1cc(C)cc(-c2noc(CC3CNCCS3(=O)=O)n2)c1,322.12199,[M+H]+,20.0,val,Cc1cc(C)cc(-c2noc(CC3CNCCS3(=O)=O)n2)c1 +459240,Cc1cc(C)cc(-c2noc(CC3CNCCS3(=O)=O)n2)c1,322.12199,[M+H]+,30.0,val,Cc1cc(C)cc(-c2noc(CC3CNCCS3(=O)=O)n2)c1 +459241,Cc1cc(C)cc(-c2noc(CC3CNCCS3(=O)=O)n2)c1,322.12199,[M+H]+,60.0,val,Cc1cc(C)cc(-c2noc(CC3CNCCS3(=O)=O)n2)c1 +459242,Cc1cc(C)cc(-c2noc(CC3CNCCS3(=O)=O)n2)c1,322.12199,[M+H]+,15.0,val,Cc1cc(C)cc(-c2noc(CC3CNCCS3(=O)=O)n2)c1 +459243,Cc1cc(C)cc(-c2noc(CC3CNCCS3(=O)=O)n2)c1,322.12199,[M+H]+,20.0,val,Cc1cc(C)cc(-c2noc(CC3CNCCS3(=O)=O)n2)c1 +459244,Cc1cc(C)cc(-c2noc(CC3CNCCS3(=O)=O)n2)c1,322.12199,[M+H]+,60.0,val,Cc1cc(C)cc(-c2noc(CC3CNCCS3(=O)=O)n2)c1 +459245,Cc1cc(C)cc(-c2noc(CC3CNCCS3(=O)=O)n2)c1,322.12199,[M+H]+,20.0,val,Cc1cc(C)cc(-c2noc(CC3CNCCS3(=O)=O)n2)c1 +459246,CCCS(=O)(=O)Nc1cccc(-c2nnc(OCC)cc2)c1,320.10744,[M-H]-,20.0,val,CCCS(=O)(=O)Nc1cccc(-c2ccc(OCC)nn2)c1 +459247,CCCS(=O)(=O)Nc1cccc(-c2nnc(OCC)cc2)c1,320.10744,[M-H]-,20.0,val,CCCS(=O)(=O)Nc1cccc(-c2ccc(OCC)nn2)c1 +459248,CCCS(=O)(=O)Nc1cccc(-c2nnc(OCC)cc2)c1,320.10744,[M-H]-,60.0,val,CCCS(=O)(=O)Nc1cccc(-c2ccc(OCC)nn2)c1 +459249,CCCS(=O)(=O)Nc1cccc(-c2nnc(OCC)cc2)c1,320.10744,[M-H]-,20.0,val,CCCS(=O)(=O)Nc1cccc(-c2ccc(OCC)nn2)c1 +459250,CCCS(=O)(=O)Nc1cccc(-c2nnc(OCC)cc2)c1,320.10744,[M-H]-,45.0,val,CCCS(=O)(=O)Nc1cccc(-c2ccc(OCC)nn2)c1 +459251,CCCS(=O)(=O)Nc1cccc(-c2nnc(OCC)cc2)c1,320.10744,[M-H]-,60.0,val,CCCS(=O)(=O)Nc1cccc(-c2ccc(OCC)nn2)c1 +459252,CCCS(=O)(=O)Nc1cccc(-c2nnc(OCC)cc2)c1,320.10744,[M-H]-,20.0,val,CCCS(=O)(=O)Nc1cccc(-c2ccc(OCC)nn2)c1 +459253,CCCS(=O)(=O)Nc1cccc(-c2nnc(OCC)cc2)c1,320.10744,[M-H]-,45.0,val,CCCS(=O)(=O)Nc1cccc(-c2ccc(OCC)nn2)c1 +459254,CCCS(=O)(=O)Nc1cccc(-c2nnc(OCC)cc2)c1,356.08411,[M+Cl]-,20.0,val,CCCS(=O)(=O)Nc1cccc(-c2ccc(OCC)nn2)c1 +459255,CCCS(=O)(=O)Nc1cccc(-c2nnc(OCC)cc2)c1,356.08411,[M+Cl]-,20.0,val,CCCS(=O)(=O)Nc1cccc(-c2ccc(OCC)nn2)c1 +459256,CCCS(=O)(=O)Nc1cccc(-c2nnc(OCC)cc2)c1,356.08411,[M+Cl]-,60.0,val,CCCS(=O)(=O)Nc1cccc(-c2ccc(OCC)nn2)c1 +459257,CCCS(=O)(=O)Nc1cccc(-c2nnc(OCC)cc2)c1,356.08411,[M+Cl]-,20.0,val,CCCS(=O)(=O)Nc1cccc(-c2ccc(OCC)nn2)c1 +459258,CCOC(=O)c1c2nnn(C3CCCCC3)c(=O)c2c(C)s1,322.12199,[M+H]+,20.0,val,CCOC(=O)c1sc(C)c2c(=O)n(C3CCCCC3)nnc12 +459259,CCOC(=O)c1c2nnn(C3CCCCC3)c(=O)c2c(C)s1,322.12199,[M+H]+,20.0,val,CCOC(=O)c1sc(C)c2c(=O)n(C3CCCCC3)nnc12 +459260,CCOC(=O)c1c2nnn(C3CCCCC3)c(=O)c2c(C)s1,322.12199,[M+H]+,60.0,val,CCOC(=O)c1sc(C)c2c(=O)n(C3CCCCC3)nnc12 +459261,CCOC(=O)c1c2nnn(C3CCCCC3)c(=O)c2c(C)s1,322.12199,[M+H]+,30.0,val,CCOC(=O)c1sc(C)c2c(=O)n(C3CCCCC3)nnc12 +459262,CCOC(=O)c1c2nnn(C3CCCCC3)c(=O)c2c(C)s1,322.12199,[M+H]+,20.0,val,CCOC(=O)c1sc(C)c2c(=O)n(C3CCCCC3)nnc12 +459263,CCCS(=O)(=O)Nc1cccc(-c2nnc(OCC)cc2)c1,322.12199,[M+H]+,20.0,val,CCCS(=O)(=O)Nc1cccc(-c2ccc(OCC)nn2)c1 +459264,CCCS(=O)(=O)Nc1cccc(-c2nnc(OCC)cc2)c1,322.12199,[M+H]+,20.0,val,CCCS(=O)(=O)Nc1cccc(-c2ccc(OCC)nn2)c1 +459265,CCCS(=O)(=O)Nc1cccc(-c2nnc(OCC)cc2)c1,322.12199,[M+H]+,60.0,val,CCCS(=O)(=O)Nc1cccc(-c2ccc(OCC)nn2)c1 +459266,CCCS(=O)(=O)Nc1cccc(-c2nnc(OCC)cc2)c1,322.12199,[M+H]+,20.0,val,CCCS(=O)(=O)Nc1cccc(-c2ccc(OCC)nn2)c1 +459267,CCCS(=O)(=O)Nc1cccc(-c2nnc(OCC)cc2)c1,322.12199,[M+H]+,45.0,val,CCCS(=O)(=O)Nc1cccc(-c2ccc(OCC)nn2)c1 +459268,CC[C@@H](C)[C@H](NC(=O)c1c(C)nc(-n2cccc2)s1)C(=O)O,320.10744,[M-H]-,20.0,val,CC[C@@H](C)[C@H](NC(=O)c1sc(-n2cccc2)nc1C)C(=O)O +459269,CC[C@@H](C)[C@H](NC(=O)c1c(C)nc(-n2cccc2)s1)C(=O)O,320.10744,[M-H]-,20.0,val,CC[C@@H](C)[C@H](NC(=O)c1sc(-n2cccc2)nc1C)C(=O)O +459270,CC[C@@H](C)[C@H](NC(=O)c1c(C)nc(-n2cccc2)s1)C(=O)O,320.10744,[M-H]-,60.0,val,CC[C@@H](C)[C@H](NC(=O)c1sc(-n2cccc2)nc1C)C(=O)O +459271,CC[C@@H](C)[C@H](NC(=O)c1c(C)nc(-n2cccc2)s1)C(=O)O,320.10744,[M-H]-,30.0,val,CC[C@@H](C)[C@H](NC(=O)c1sc(-n2cccc2)nc1C)C(=O)O +459272,CC[C@@H](C)[C@H](NC(=O)c1c(C)nc(-n2cccc2)s1)C(=O)O,320.10744,[M-H]-,20.0,val,CC[C@@H](C)[C@H](NC(=O)c1sc(-n2cccc2)nc1C)C(=O)O +459273,Cc1c(C(=O)N[C@@H](CC(C)C)C(=O)O)sc(-n2cccc2)n1,320.10744,[M-H]-,30.0,val,Cc1nc(-n2cccc2)sc1C(=O)N[C@@H](CC(C)C)C(=O)O +459274,Cc1c(C(=O)N[C@@H](CC(C)C)C(=O)O)sc(-n2cccc2)n1,320.10744,[M-H]-,30.0,val,Cc1nc(-n2cccc2)sc1C(=O)N[C@@H](CC(C)C)C(=O)O +459275,Cc1c(C(=O)N[C@@H](CC(C)C)C(=O)O)sc(-n2cccc2)n1,320.10744,[M-H]-,20.0,val,Cc1nc(-n2cccc2)sc1C(=O)N[C@@H](CC(C)C)C(=O)O +459276,Cc1c(C(=O)N[C@@H](CC(C)C)C(=O)O)sc(-n2cccc2)n1,320.10744,[M-H]-,60.0,val,Cc1nc(-n2cccc2)sc1C(=O)N[C@@H](CC(C)C)C(=O)O +459277,Cc1c(C(=O)N[C@@H](CC(C)C)C(=O)O)sc(-n2cccc2)n1,320.10744,[M-H]-,30.0,val,Cc1nc(-n2cccc2)sc1C(=O)N[C@@H](CC(C)C)C(=O)O +459278,Cc1c(C(=O)N[C@@H](CC(C)C)C(=O)O)sc(-n2cccc2)n1,322.12199,[M+H]+,30.0,val,Cc1nc(-n2cccc2)sc1C(=O)N[C@@H](CC(C)C)C(=O)O +459279,Cc1c(C(=O)N[C@@H](CC(C)C)C(=O)O)sc(-n2cccc2)n1,322.12199,[M+H]+,30.0,val,Cc1nc(-n2cccc2)sc1C(=O)N[C@@H](CC(C)C)C(=O)O +459280,Cc1c(C(=O)N[C@@H](CC(C)C)C(=O)O)sc(-n2cccc2)n1,322.12199,[M+H]+,60.0,val,Cc1nc(-n2cccc2)sc1C(=O)N[C@@H](CC(C)C)C(=O)O +459281,Cc1c(C(=O)N[C@@H](CC(C)C)C(=O)O)sc(-n2cccc2)n1,322.12199,[M+H]+,20.0,val,Cc1nc(-n2cccc2)sc1C(=O)N[C@@H](CC(C)C)C(=O)O +459282,Cc1c(C(=O)N[C@@H](CC(C)C)C(=O)O)sc(-n2cccc2)n1,322.12199,[M+H]+,30.0,val,Cc1nc(-n2cccc2)sc1C(=O)N[C@@H](CC(C)C)C(=O)O +459283,Cc1cccc(C)c1OCC(=O)NNC(=S)NC(=O)C1CC1,320.10744,[M-H]-,20.0,val,Cc1cccc(C)c1OCC(=O)NNC(=S)NC(=O)C1CC1 +459284,Cc1cccc(C)c1OCC(=O)NNC(=S)NC(=O)C1CC1,320.10744,[M-H]-,20.0,val,Cc1cccc(C)c1OCC(=O)NNC(=S)NC(=O)C1CC1 +459285,Cc1cccc(C)c1OCC(=O)NNC(=S)NC(=O)C1CC1,320.10744,[M-H]-,60.0,val,Cc1cccc(C)c1OCC(=O)NNC(=S)NC(=O)C1CC1 +459286,Cc1cccc(C)c1OCC(=O)NNC(=S)NC(=O)C1CC1,320.10744,[M-H]-,30.0,val,Cc1cccc(C)c1OCC(=O)NNC(=S)NC(=O)C1CC1 +459287,Cc1cccc(C)c1OCC(=O)NNC(=S)NC(=O)C1CC1,320.10744,[M-H]-,20.0,val,Cc1cccc(C)c1OCC(=O)NNC(=S)NC(=O)C1CC1 +459288,Cc1cccc(C)c1OCC(=O)NNC(=S)NC(=O)C1CC1,320.10744,[M-H]-,30.0,val,Cc1cccc(C)c1OCC(=O)NNC(=S)NC(=O)C1CC1 +459289,Cc1cccc(C)c1OCC(=O)NNC(=S)NC(=O)C1CC1,320.10744,[M-H]-,20.0,val,Cc1cccc(C)c1OCC(=O)NNC(=S)NC(=O)C1CC1 +459290,Cc1cccc(C)c1OCC(=O)NNC(=S)NC(=O)C1CC1,320.10744,[M-H]-,60.0,val,Cc1cccc(C)c1OCC(=O)NNC(=S)NC(=O)C1CC1 +459291,CCCS(=O)(=O)Nc1cccc(-c2ccc(OCC)nn2)c1,320.10744,[M-H]-,20.0,val,CCCS(=O)(=O)Nc1cccc(-c2ccc(OCC)nn2)c1 +459292,CCCS(=O)(=O)Nc1cccc(-c2ccc(OCC)nn2)c1,320.10744,[M-H]-,20.0,val,CCCS(=O)(=O)Nc1cccc(-c2ccc(OCC)nn2)c1 +459293,CCCS(=O)(=O)Nc1cccc(-c2ccc(OCC)nn2)c1,320.10744,[M-H]-,45.0,val,CCCS(=O)(=O)Nc1cccc(-c2ccc(OCC)nn2)c1 +459294,CCCS(=O)(=O)Nc1cccc(-c2ccc(OCC)nn2)c1,320.10744,[M-H]-,60.0,val,CCCS(=O)(=O)Nc1cccc(-c2ccc(OCC)nn2)c1 +459295,CCCS(=O)(=O)Nc1cccc(-c2ccc(OCC)nn2)c1,320.10744,[M-H]-,20.0,val,CCCS(=O)(=O)Nc1cccc(-c2ccc(OCC)nn2)c1 +459296,CCCS(=O)(=O)Nc1cccc(-c2ccc(OCC)nn2)c1,320.10744,[M-H]-,45.0,val,CCCS(=O)(=O)Nc1cccc(-c2ccc(OCC)nn2)c1 +459297,CCCS(=O)(=O)Nc1cccc(-c2ccc(OCC)nn2)c1,320.10744,[M-H]-,20.0,val,CCCS(=O)(=O)Nc1cccc(-c2ccc(OCC)nn2)c1 +459298,CCCS(=O)(=O)Nc1cccc(-c2ccc(OCC)nn2)c1,320.10744,[M-H]-,60.0,val,CCCS(=O)(=O)Nc1cccc(-c2ccc(OCC)nn2)c1 +459299,COC(=O)c1c(NC(=O)c2c(C)nn(C)c2C)sc(C)c1C,322.12199,[M+H]+,20.0,val,COC(=O)c1c(NC(=O)c2c(C)nn(C)c2C)sc(C)c1C +459300,COC(=O)c1c(NC(=O)c2c(C)nn(C)c2C)sc(C)c1C,322.12199,[M+H]+,20.0,val,COC(=O)c1c(NC(=O)c2c(C)nn(C)c2C)sc(C)c1C +459301,COC(=O)c1c(NC(=O)c2c(C)nn(C)c2C)sc(C)c1C,322.12199,[M+H]+,60.0,val,COC(=O)c1c(NC(=O)c2c(C)nn(C)c2C)sc(C)c1C +459302,COC(=O)c1c(NC(=O)c2c(C)nn(C)c2C)sc(C)c1C,322.12199,[M+H]+,30.0,val,COC(=O)c1c(NC(=O)c2c(C)nn(C)c2C)sc(C)c1C +459303,COC(=O)c1c(NC(=O)c2c(C)nn(C)c2C)sc(C)c1C,322.12199,[M+H]+,20.0,val,COC(=O)c1c(NC(=O)c2c(C)nn(C)c2C)sc(C)c1C +459304,COC(=O)c1c(NC(=O)c2c(C)nn(C)c2C)sc(C)c1C,322.12199,[M+H]+,60.0,val,COC(=O)c1c(NC(=O)c2c(C)nn(C)c2C)sc(C)c1C +459305,COC(=O)c1c(NC(=O)c2c(C)nn(C)c2C)sc(C)c1C,322.12199,[M+H]+,30.0,val,COC(=O)c1c(NC(=O)c2c(C)nn(C)c2C)sc(C)c1C +459306,COC(=O)c1c(NC(=O)c2c(C)nn(C)c2C)sc(C)c1C,322.12199,[M+H]+,20.0,val,COC(=O)c1c(NC(=O)c2c(C)nn(C)c2C)sc(C)c1C +459307,Cc1cccc(C)c1OCC(=O)NNC(=S)NC(=O)C1CC1,304.11143,[M+H-H2O]+,20.0,val,Cc1cccc(C)c1OCC(=O)NNC(=S)NC(=O)C1CC1 +459308,Cc1cccc(C)c1OCC(=O)NNC(=S)NC(=O)C1CC1,304.11143,[M+H-H2O]+,20.0,val,Cc1cccc(C)c1OCC(=O)NNC(=S)NC(=O)C1CC1 +459309,Cc1cccc(C)c1OCC(=O)NNC(=S)NC(=O)C1CC1,304.11143,[M+H-H2O]+,60.0,val,Cc1cccc(C)c1OCC(=O)NNC(=S)NC(=O)C1CC1 +459310,Cc1cccc(C)c1OCC(=O)NNC(=S)NC(=O)C1CC1,304.11143,[M+H-H2O]+,30.0,val,Cc1cccc(C)c1OCC(=O)NNC(=S)NC(=O)C1CC1 +459311,Cc1cccc(C)c1OCC(=O)NNC(=S)NC(=O)C1CC1,304.11143,[M+H-H2O]+,20.0,val,Cc1cccc(C)c1OCC(=O)NNC(=S)NC(=O)C1CC1 +459312,CCn1cc(C(=O)Nc2sc(C)c(C)c2C(=O)OC)c(C)n1,322.12199,[M+H]+,20.0,val,CCn1cc(C(=O)Nc2sc(C)c(C)c2C(=O)OC)c(C)n1 +459313,CCn1cc(C(=O)Nc2sc(C)c(C)c2C(=O)OC)c(C)n1,322.12199,[M+H]+,20.0,val,CCn1cc(C(=O)Nc2sc(C)c(C)c2C(=O)OC)c(C)n1 +459314,CCn1cc(C(=O)Nc2sc(C)c(C)c2C(=O)OC)c(C)n1,322.12199,[M+H]+,60.0,val,CCn1cc(C(=O)Nc2sc(C)c(C)c2C(=O)OC)c(C)n1 +459315,CCn1cc(C(=O)Nc2sc(C)c(C)c2C(=O)OC)c(C)n1,322.12199,[M+H]+,30.0,val,CCn1cc(C(=O)Nc2sc(C)c(C)c2C(=O)OC)c(C)n1 +459316,CCn1cc(C(=O)Nc2sc(C)c(C)c2C(=O)OC)c(C)n1,322.12199,[M+H]+,20.0,val,CCn1cc(C(=O)Nc2sc(C)c(C)c2C(=O)OC)c(C)n1 +459317,COCc1nsc(N2CCc3cc(OC)c(OC)cc3C2)n1,322.12199,[M+H]+,20.0,val,COCc1nsc(N2CCc3cc(OC)c(OC)cc3C2)n1 +459318,COCc1nsc(N2CCc3cc(OC)c(OC)cc3C2)n1,322.12199,[M+H]+,20.0,val,COCc1nsc(N2CCc3cc(OC)c(OC)cc3C2)n1 +459319,COCc1nsc(N2CCc3cc(OC)c(OC)cc3C2)n1,322.12199,[M+H]+,60.0,val,COCc1nsc(N2CCc3cc(OC)c(OC)cc3C2)n1 +459320,COCc1nsc(N2CCc3cc(OC)c(OC)cc3C2)n1,322.12199,[M+H]+,30.0,val,COCc1nsc(N2CCc3cc(OC)c(OC)cc3C2)n1 +459321,COCc1nsc(N2CCc3cc(OC)c(OC)cc3C2)n1,322.12199,[M+H]+,20.0,val,COCc1nsc(N2CCc3cc(OC)c(OC)cc3C2)n1 +459322,COCc1nsc(N2CCc3cc(OC)c(OC)cc3C2)n1,322.12199,[M+H]+,60.0,val,COCc1nsc(N2CCc3cc(OC)c(OC)cc3C2)n1 +459323,COCc1nsc(N2CCc3cc(OC)c(OC)cc3C2)n1,322.12199,[M+H]+,30.0,val,COCc1nsc(N2CCc3cc(OC)c(OC)cc3C2)n1 +459324,COCc1nsc(N2CCc3cc(OC)c(OC)cc3C2)n1,322.12199,[M+H]+,20.0,val,COCc1nsc(N2CCc3cc(OC)c(OC)cc3C2)n1 +459325,CC1CCN(C(=O)C2=NN(C)c3ccccc3S2(=O)=O)CC1,322.12199,[M+H]+,20.0,val,CC1CCN(C(=O)C2=NN(C)c3ccccc3S2(=O)=O)CC1 +459326,CC1CCN(C(=O)C2=NN(C)c3ccccc3S2(=O)=O)CC1,322.12199,[M+H]+,20.0,val,CC1CCN(C(=O)C2=NN(C)c3ccccc3S2(=O)=O)CC1 +459327,CC1CCN(C(=O)C2=NN(C)c3ccccc3S2(=O)=O)CC1,322.12199,[M+H]+,60.0,val,CC1CCN(C(=O)C2=NN(C)c3ccccc3S2(=O)=O)CC1 +459328,CC1CCN(C(=O)C2=NN(C)c3ccccc3S2(=O)=O)CC1,322.12199,[M+H]+,30.0,val,CC1CCN(C(=O)C2=NN(C)c3ccccc3S2(=O)=O)CC1 +459329,CC1CCN(C(=O)C2=NN(C)c3ccccc3S2(=O)=O)CC1,322.12199,[M+H]+,20.0,val,CC1CCN(C(=O)C2=NN(C)c3ccccc3S2(=O)=O)CC1 +459330,Cc1ccc(S(=O)(=O)NCCCn2ncccc2=O)c(C)c1,322.12199,[M+H]+,20.0,val,Cc1ccc(S(=O)(=O)NCCCn2ncccc2=O)c(C)c1 +459331,Cc1ccc(S(=O)(=O)NCCCn2ncccc2=O)c(C)c1,322.12199,[M+H]+,20.0,val,Cc1ccc(S(=O)(=O)NCCCn2ncccc2=O)c(C)c1 +459332,Cc1ccc(S(=O)(=O)NCCCn2ncccc2=O)c(C)c1,322.12199,[M+H]+,60.0,val,Cc1ccc(S(=O)(=O)NCCCn2ncccc2=O)c(C)c1 +459333,Cc1ccc(S(=O)(=O)NCCCn2ncccc2=O)c(C)c1,322.12199,[M+H]+,30.0,val,Cc1ccc(S(=O)(=O)NCCCn2ncccc2=O)c(C)c1 +459334,Cc1ccc(S(=O)(=O)NCCCn2ncccc2=O)c(C)c1,322.12199,[M+H]+,20.0,val,Cc1ccc(S(=O)(=O)NCCCn2ncccc2=O)c(C)c1 +459335,Cc1ccc(S(=O)(=O)NCCCn2ncccc2=O)c(C)c1,322.12199,[M+H]+,60.0,val,Cc1ccc(S(=O)(=O)NCCCn2ncccc2=O)c(C)c1 +459336,Cc1ccc(S(=O)(=O)NCCCn2ncccc2=O)c(C)c1,322.12199,[M+H]+,30.0,val,Cc1ccc(S(=O)(=O)NCCCn2ncccc2=O)c(C)c1 +459337,Cc1ccc(S(=O)(=O)NCCCn2ncccc2=O)c(C)c1,322.12199,[M+H]+,20.0,val,Cc1ccc(S(=O)(=O)NCCCn2ncccc2=O)c(C)c1 +459338,CCCS(=O)(=O)Nc1cccc(-c2ccc(OCC)nn2)c1,322.12199,[M+H]+,20.0,val,CCCS(=O)(=O)Nc1cccc(-c2ccc(OCC)nn2)c1 +459339,CCCS(=O)(=O)Nc1cccc(-c2ccc(OCC)nn2)c1,322.12199,[M+H]+,20.0,val,CCCS(=O)(=O)Nc1cccc(-c2ccc(OCC)nn2)c1 +459340,CCCS(=O)(=O)Nc1cccc(-c2ccc(OCC)nn2)c1,322.12199,[M+H]+,45.0,val,CCCS(=O)(=O)Nc1cccc(-c2ccc(OCC)nn2)c1 +459341,CCCS(=O)(=O)Nc1cccc(-c2ccc(OCC)nn2)c1,322.12199,[M+H]+,60.0,val,CCCS(=O)(=O)Nc1cccc(-c2ccc(OCC)nn2)c1 +459342,CCCS(=O)(=O)Nc1cccc(-c2ccc(OCC)nn2)c1,322.12199,[M+H]+,20.0,val,CCCS(=O)(=O)Nc1cccc(-c2ccc(OCC)nn2)c1 +459343,CCCS(=O)(=O)Nc1cccc(-c2ccc(OCC)nn2)c1,322.12199,[M+H]+,60.0,val,CCCS(=O)(=O)Nc1cccc(-c2ccc(OCC)nn2)c1 +459344,CCCS(=O)(=O)Nc1cccc(-c2ccc(OCC)nn2)c1,322.12199,[M+H]+,45.0,val,CCCS(=O)(=O)Nc1cccc(-c2ccc(OCC)nn2)c1 +459345,CCCS(=O)(=O)Nc1cccc(-c2ccc(OCC)nn2)c1,322.12199,[M+H]+,20.0,val,CCCS(=O)(=O)Nc1cccc(-c2ccc(OCC)nn2)c1 +459346,CCOC(=O)c1sc(C)c2c(=O)n(C3CCCCC3)nnc12,322.12199,[M+H]+,20.0,val,CCOC(=O)c1sc(C)c2c(=O)n(C3CCCCC3)nnc12 +459347,CCOC(=O)c1sc(C)c2c(=O)n(C3CCCCC3)nnc12,322.12199,[M+H]+,20.0,val,CCOC(=O)c1sc(C)c2c(=O)n(C3CCCCC3)nnc12 +459348,CCOC(=O)c1sc(C)c2c(=O)n(C3CCCCC3)nnc12,322.12199,[M+H]+,60.0,val,CCOC(=O)c1sc(C)c2c(=O)n(C3CCCCC3)nnc12 +459349,CCOC(=O)c1sc(C)c2c(=O)n(C3CCCCC3)nnc12,322.12199,[M+H]+,30.0,val,CCOC(=O)c1sc(C)c2c(=O)n(C3CCCCC3)nnc12 +459350,CCOC(=O)c1sc(C)c2c(=O)n(C3CCCCC3)nnc12,322.12199,[M+H]+,20.0,val,CCOC(=O)c1sc(C)c2c(=O)n(C3CCCCC3)nnc12 +459351,CCN(c1nc(C)cc(OC)n1)S(=O)(=O)c1ccc(C)cc1,322.12199,[M+H]+,20.0,val,CCN(c1nc(C)cc(OC)n1)S(=O)(=O)c1ccc(C)cc1 +459352,CCN(c1nc(C)cc(OC)n1)S(=O)(=O)c1ccc(C)cc1,322.12199,[M+H]+,20.0,val,CCN(c1nc(C)cc(OC)n1)S(=O)(=O)c1ccc(C)cc1 +459353,CCN(c1nc(C)cc(OC)n1)S(=O)(=O)c1ccc(C)cc1,322.12199,[M+H]+,45.0,val,CCN(c1nc(C)cc(OC)n1)S(=O)(=O)c1ccc(C)cc1 +459354,CCN(c1nc(C)cc(OC)n1)S(=O)(=O)c1ccc(C)cc1,322.12199,[M+H]+,60.0,val,CCN(c1nc(C)cc(OC)n1)S(=O)(=O)c1ccc(C)cc1 +459355,CCN(c1nc(C)cc(OC)n1)S(=O)(=O)c1ccc(C)cc1,322.12199,[M+H]+,20.0,val,CCN(c1nc(C)cc(OC)n1)S(=O)(=O)c1ccc(C)cc1 +459356,CCN(c1nc(C)cc(OC)n1)S(=O)(=O)c1ccc(C)cc1,322.12199,[M+H]+,45.0,val,CCN(c1nc(C)cc(OC)n1)S(=O)(=O)c1ccc(C)cc1 +459357,CCN(c1nc(C)cc(OC)n1)S(=O)(=O)c1ccc(C)cc1,322.12199,[M+H]+,60.0,val,CCN(c1nc(C)cc(OC)n1)S(=O)(=O)c1ccc(C)cc1 +459358,CCN(c1nc(C)cc(OC)n1)S(=O)(=O)c1ccc(C)cc1,322.12199,[M+H]+,20.0,val,CCN(c1nc(C)cc(OC)n1)S(=O)(=O)c1ccc(C)cc1 +459359,CCOC(=O)c1c(NC(=O)c2ccnn2CC)sc(C)c1C,322.12199,[M+H]+,20.0,val,CCOC(=O)c1c(NC(=O)c2ccnn2CC)sc(C)c1C +459360,CCOC(=O)c1c(NC(=O)c2ccnn2CC)sc(C)c1C,322.12199,[M+H]+,20.0,val,CCOC(=O)c1c(NC(=O)c2ccnn2CC)sc(C)c1C +459361,CCOC(=O)c1c(NC(=O)c2ccnn2CC)sc(C)c1C,322.12199,[M+H]+,60.0,val,CCOC(=O)c1c(NC(=O)c2ccnn2CC)sc(C)c1C +459362,CCOC(=O)c1c(NC(=O)c2ccnn2CC)sc(C)c1C,322.12199,[M+H]+,30.0,val,CCOC(=O)c1c(NC(=O)c2ccnn2CC)sc(C)c1C +459363,CCOC(=O)c1c(NC(=O)c2ccnn2CC)sc(C)c1C,322.12199,[M+H]+,20.0,val,CCOC(=O)c1c(NC(=O)c2ccnn2CC)sc(C)c1C +459364,Cc1noc(COC2CCCN(C(=O)Cc3ccsc3)C2)n1,322.12199,[M+H]+,20.0,val,Cc1noc(COC2CCCN(C(=O)Cc3ccsc3)C2)n1 +459365,Cc1noc(COC2CCCN(C(=O)Cc3ccsc3)C2)n1,322.12199,[M+H]+,20.0,val,Cc1noc(COC2CCCN(C(=O)Cc3ccsc3)C2)n1 +459366,Cc1noc(COC2CCCN(C(=O)Cc3ccsc3)C2)n1,322.12199,[M+H]+,45.0,val,Cc1noc(COC2CCCN(C(=O)Cc3ccsc3)C2)n1 +459367,Cc1noc(COC2CCCN(C(=O)Cc3ccsc3)C2)n1,322.12199,[M+H]+,60.0,val,Cc1noc(COC2CCCN(C(=O)Cc3ccsc3)C2)n1 +459368,Cc1noc(COC2CCCN(C(=O)Cc3ccsc3)C2)n1,322.12199,[M+H]+,20.0,val,Cc1noc(COC2CCCN(C(=O)Cc3ccsc3)C2)n1 +459369,Cc1noc(COC2CCCN(C(=O)Cc3ccsc3)C2)n1,322.12199,[M+H]+,20.0,val,Cc1noc(COC2CCCN(C(=O)Cc3ccsc3)C2)n1 +459370,Cc1noc(COC2CCCN(C(=O)Cc3ccsc3)C2)n1,322.12199,[M+H]+,20.0,val,Cc1noc(COC2CCCN(C(=O)Cc3ccsc3)C2)n1 +459371,Cc1noc(COC2CCCN(C(=O)Cc3ccsc3)C2)n1,322.12199,[M+H]+,60.0,val,Cc1noc(COC2CCCN(C(=O)Cc3ccsc3)C2)n1 +459372,Cc1noc(COC2CCCN(C(=O)Cc3ccsc3)C2)n1,322.12199,[M+H]+,30.0,val,Cc1noc(COC2CCCN(C(=O)Cc3ccsc3)C2)n1 +459373,Cc1noc(COC2CCCN(C(=O)Cc3ccsc3)C2)n1,322.12199,[M+H]+,20.0,val,Cc1noc(COC2CCCN(C(=O)Cc3ccsc3)C2)n1 +459374,Cn1ccc(-c2nc(CN3CCC(c4ncn[nH]4)CC3)cs2)n1,328.13499,[M-H]-,20.0,val,Cn1ccc(-c2nc(CN3CCC(c4ncn[nH]4)CC3)cs2)n1 +459375,Cn1ccc(-c2nc(CN3CCC(c4ncn[nH]4)CC3)cs2)n1,328.13499,[M-H]-,20.0,val,Cn1ccc(-c2nc(CN3CCC(c4ncn[nH]4)CC3)cs2)n1 +459376,Cn1ccc(-c2nc(CN3CCC(c4ncn[nH]4)CC3)cs2)n1,330.14954,[M+H]+,20.0,val,Cn1ccc(-c2nc(CN3CCC(c4ncn[nH]4)CC3)cs2)n1 +459377,Cn1ccc(-c2nc(CN3CCC(c4ncn[nH]4)CC3)cs2)n1,330.14954,[M+H]+,20.0,val,Cn1ccc(-c2nc(CN3CCC(c4ncn[nH]4)CC3)cs2)n1 +459378,Cn1ccc(-c2nc(CN3CCC(c4ncn[nH]4)CC3)cs2)n1,330.14954,[M+H]+,30.0,val,Cn1ccc(-c2nc(CN3CCC(c4ncn[nH]4)CC3)cs2)n1 +459379,Cn1ccc(-c2nc(CN3CCC(c4ncn[nH]4)CC3)cs2)n1,330.14954,[M+H]+,60.0,val,Cn1ccc(-c2nc(CN3CCC(c4ncn[nH]4)CC3)cs2)n1 +459380,Cn1ccc(-c2nc(CN3CCC(c4ncn[nH]4)CC3)cs2)n1,330.14954,[M+H]+,20.0,val,Cn1ccc(-c2nc(CN3CCC(c4ncn[nH]4)CC3)cs2)n1 +459381,Cn1ccc(-c2nc(CN3CCC(c4ncn[nH]4)CC3)cs2)n1,330.14954,[M+H]+,45.0,val,Cn1ccc(-c2nc(CN3CCC(c4ncn[nH]4)CC3)cs2)n1 +459382,Cn1ccc(-c2nc(CN3CCC(c4ncn[nH]4)CC3)cs2)n1,330.14954,[M+H]+,60.0,val,Cn1ccc(-c2nc(CN3CCC(c4ncn[nH]4)CC3)cs2)n1 +459383,Cn1ccc(-c2nc(CN3CCC(c4ncn[nH]4)CC3)cs2)n1,330.14954,[M+H]+,20.0,val,Cn1ccc(-c2nc(CN3CCC(c4ncn[nH]4)CC3)cs2)n1 +459384,Cc1c(C(O)CNS(=O)(=O)CCc2ccccc2)scc1,324.07336,[M-H]-,20.0,val,Cc1ccsc1C(O)CNS(=O)(=O)CCc1ccccc1 +459385,Cc1c(C(O)CNS(=O)(=O)CCc2ccccc2)scc1,324.07336,[M-H]-,20.0,val,Cc1ccsc1C(O)CNS(=O)(=O)CCc1ccccc1 +459386,Cc1c(C(O)CNS(=O)(=O)CCc2ccccc2)scc1,324.07336,[M-H]-,60.0,val,Cc1ccsc1C(O)CNS(=O)(=O)CCc1ccccc1 +459387,Cc1c(C(O)CNS(=O)(=O)CCc2ccccc2)scc1,324.07336,[M-H]-,15.0,val,Cc1ccsc1C(O)CNS(=O)(=O)CCc1ccccc1 +459388,Cc1c(C(O)CNS(=O)(=O)CCc2ccccc2)scc1,324.07336,[M-H]-,20.0,val,Cc1ccsc1C(O)CNS(=O)(=O)CCc1ccccc1 +459389,Cc1c(C(O)CNS(=O)(=O)CCc2ccccc2)scc1,324.07336,[M-H]-,60.0,val,Cc1ccsc1C(O)CNS(=O)(=O)CCc1ccccc1 +459390,Cc1c(C(O)CNS(=O)(=O)CCc2ccccc2)scc1,324.07336,[M-H]-,15.0,val,Cc1ccsc1C(O)CNS(=O)(=O)CCc1ccccc1 +459391,Cc1c(C(O)CNS(=O)(=O)CCc2ccccc2)scc1,324.07336,[M-H]-,20.0,val,Cc1ccsc1C(O)CNS(=O)(=O)CCc1ccccc1 +459392,Cc1ccsc1C(O)CNS(=O)(=O)CCc1ccccc1,324.07336,[M-H]-,20.0,val,Cc1ccsc1C(O)CNS(=O)(=O)CCc1ccccc1 +459393,Cc1ccsc1C(O)CNS(=O)(=O)CCc1ccccc1,324.07336,[M-H]-,20.0,val,Cc1ccsc1C(O)CNS(=O)(=O)CCc1ccccc1 +459394,Cc1ccsc1C(O)CNS(=O)(=O)CCc1ccccc1,324.07336,[M-H]-,60.0,val,Cc1ccsc1C(O)CNS(=O)(=O)CCc1ccccc1 +459395,Cc1ccsc1C(O)CNS(=O)(=O)CCc1ccccc1,324.07336,[M-H]-,15.0,val,Cc1ccsc1C(O)CNS(=O)(=O)CCc1ccccc1 +459396,Cc1ccsc1C(O)CNS(=O)(=O)CCc1ccccc1,324.07336,[M-H]-,20.0,val,Cc1ccsc1C(O)CNS(=O)(=O)CCc1ccccc1 +459397,Cc1ccsc1C(O)CNS(=O)(=O)CCc1ccccc1,324.07336,[M-H]-,15.0,val,Cc1ccsc1C(O)CNS(=O)(=O)CCc1ccccc1 +459398,Cc1ccsc1C(O)CNS(=O)(=O)CCc1ccccc1,324.07336,[M-H]-,20.0,val,Cc1ccsc1C(O)CNS(=O)(=O)CCc1ccccc1 +459399,Cc1ccsc1C(O)CNS(=O)(=O)CCc1ccccc1,324.07336,[M-H]-,60.0,val,Cc1ccsc1C(O)CNS(=O)(=O)CCc1ccccc1 +459400,CCOc1ccc(S(=O)(=O)NCCSCc2ccco2)cc1,340.06827,[M-H]-,20.0,val,CCOc1ccc(S(=O)(=O)NCCSCc2ccco2)cc1 +459401,CCOc1ccc(S(=O)(=O)NCCSCc2ccco2)cc1,340.06827,[M-H]-,20.0,val,CCOc1ccc(S(=O)(=O)NCCSCc2ccco2)cc1 +459402,CCOc1ccc(S(=O)(=O)NCCSCc2ccco2)cc1,340.06827,[M-H]-,60.0,val,CCOc1ccc(S(=O)(=O)NCCSCc2ccco2)cc1 +459403,CCOc1ccc(S(=O)(=O)NCCSCc2ccco2)cc1,340.06827,[M-H]-,30.0,val,CCOc1ccc(S(=O)(=O)NCCSCc2ccco2)cc1 +459404,CCOc1ccc(S(=O)(=O)NCCSCc2ccco2)cc1,340.06827,[M-H]-,20.0,val,CCOc1ccc(S(=O)(=O)NCCSCc2ccco2)cc1 +459405,CCOc1ccc(OCC)c(S(=O)(=O)NCc2cccs2)c1,342.08283,[M+H]+,20.0,val,CCOc1ccc(OCC)c(S(=O)(=O)NCc2cccs2)c1 +459406,CCOc1ccc(OCC)c(S(=O)(=O)NCc2cccs2)c1,342.08283,[M+H]+,20.0,val,CCOc1ccc(OCC)c(S(=O)(=O)NCc2cccs2)c1 +459407,CCOc1ccc(OCC)c(S(=O)(=O)NCc2cccs2)c1,342.08283,[M+H]+,60.0,val,CCOc1ccc(OCC)c(S(=O)(=O)NCc2cccs2)c1 +459408,CCOc1ccc(OCC)c(S(=O)(=O)NCc2cccs2)c1,342.08283,[M+H]+,30.0,val,CCOc1ccc(OCC)c(S(=O)(=O)NCc2cccs2)c1 +459409,CCOc1ccc(OCC)c(S(=O)(=O)NCc2cccs2)c1,342.08283,[M+H]+,20.0,val,CCOc1ccc(OCC)c(S(=O)(=O)NCc2cccs2)c1 +459410,CC(C)(C)OC(=O)N1Cc2cc(S(C)(=O)=O)ccc2[C@@H]1C(=O)O,324.09002,[M+H-H2O]+,20.0,val,CC(C)(C)OC(=O)N1Cc2cc(S(C)(=O)=O)ccc2[C@@H]1C(=O)O +459411,CC(C)(C)OC(=O)N1Cc2cc(S(C)(=O)=O)ccc2[C@@H]1C(=O)O,324.09002,[M+H-H2O]+,20.0,val,CC(C)(C)OC(=O)N1Cc2cc(S(C)(=O)=O)ccc2[C@@H]1C(=O)O +459412,CC(C)(C)OC(=O)N1Cc2cc(S(C)(=O)=O)ccc2[C@@H]1C(=O)O,324.09002,[M+H-H2O]+,45.0,val,CC(C)(C)OC(=O)N1Cc2cc(S(C)(=O)=O)ccc2[C@@H]1C(=O)O +459413,CC(C)(C)OC(=O)N1Cc2cc(S(C)(=O)=O)ccc2[C@@H]1C(=O)O,324.09002,[M+H-H2O]+,60.0,val,CC(C)(C)OC(=O)N1Cc2cc(S(C)(=O)=O)ccc2[C@@H]1C(=O)O +459414,CC(C)(C)OC(=O)N1Cc2cc(S(C)(=O)=O)ccc2[C@@H]1C(=O)O,324.09002,[M+H-H2O]+,20.0,val,CC(C)(C)OC(=O)N1Cc2cc(S(C)(=O)=O)ccc2[C@@H]1C(=O)O +459415,CC(=O)N(CC(=O)O)CC1(c2ccc(Cl)s2)CCCCC1,328.07797,[M-H]-,20.0,val,CC(=O)N(CC(=O)O)CC1(c2ccc(Cl)s2)CCCCC1 +459416,CC(=O)N(CC(=O)O)CC1(c2ccc(Cl)s2)CCCCC1,328.07797,[M-H]-,20.0,val,CC(=O)N(CC(=O)O)CC1(c2ccc(Cl)s2)CCCCC1 +459417,CC(=O)N(CC(=O)O)CC1(c2ccc(Cl)s2)CCCCC1,328.07797,[M-H]-,60.0,val,CC(=O)N(CC(=O)O)CC1(c2ccc(Cl)s2)CCCCC1 +459418,CC(=O)N(CC(=O)O)CC1(c2ccc(Cl)s2)CCCCC1,328.07797,[M-H]-,30.0,val,CC(=O)N(CC(=O)O)CC1(c2ccc(Cl)s2)CCCCC1 +459419,CC(=O)N(CC(=O)O)CC1(c2ccc(Cl)s2)CCCCC1,328.07797,[M-H]-,20.0,val,CC(=O)N(CC(=O)O)CC1(c2ccc(Cl)s2)CCCCC1 +459420,CC(=O)N(CC(=O)O)CC1(c2ccc(Cl)s2)CCCCC1,328.07797,[M-H]-,20.0,val,CC(=O)N(CC(=O)O)CC1(c2ccc(Cl)s2)CCCCC1 +459421,CC(=O)N(CC(=O)O)CC1(c2ccc(Cl)s2)CCCCC1,328.07797,[M-H]-,30.0,val,CC(=O)N(CC(=O)O)CC1(c2ccc(Cl)s2)CCCCC1 +459422,CC(=O)N(CC(=O)O)CC1(c2ccc(Cl)s2)CCCCC1,328.07797,[M-H]-,60.0,val,CC(=O)N(CC(=O)O)CC1(c2ccc(Cl)s2)CCCCC1 +459423,CC(=O)N(CC(=O)O)CC1(c2ccc(Cl)s2)CCCCC1,330.09252,[M+H]+,20.0,val,CC(=O)N(CC(=O)O)CC1(c2ccc(Cl)s2)CCCCC1 +459424,CC(=O)N(CC(=O)O)CC1(c2ccc(Cl)s2)CCCCC1,330.09252,[M+H]+,20.0,val,CC(=O)N(CC(=O)O)CC1(c2ccc(Cl)s2)CCCCC1 +459425,CC(=O)N(CC(=O)O)CC1(c2ccc(Cl)s2)CCCCC1,330.09252,[M+H]+,60.0,val,CC(=O)N(CC(=O)O)CC1(c2ccc(Cl)s2)CCCCC1 +459426,CC(=O)N(CC(=O)O)CC1(c2ccc(Cl)s2)CCCCC1,330.09252,[M+H]+,15.0,val,CC(=O)N(CC(=O)O)CC1(c2ccc(Cl)s2)CCCCC1 +459427,CC(=O)N(CC(=O)O)CC1(c2ccc(Cl)s2)CCCCC1,330.09252,[M+H]+,20.0,val,CC(=O)N(CC(=O)O)CC1(c2ccc(Cl)s2)CCCCC1 +459428,CC1(C)OCCC1NC(=O)NCc1ccc(C(F)F)cc1,297.14201,[M-H]-,20.0,val,CC1(C)OCCC1NC(=O)NCc1ccc(C(F)F)cc1 +459429,CC1(C)OCCC1NC(=O)NCc1ccc(C(F)F)cc1,297.14201,[M-H]-,20.0,val,CC1(C)OCCC1NC(=O)NCc1ccc(C(F)F)cc1 +459430,CC1(C)OCCC1NC(=O)NCc1ccc(C(F)F)cc1,297.14201,[M-H]-,60.0,val,CC1(C)OCCC1NC(=O)NCc1ccc(C(F)F)cc1 +459431,CC1(C)OCCC1NC(=O)NCc1ccc(C(F)F)cc1,297.14201,[M-H]-,20.0,val,CC1(C)OCCC1NC(=O)NCc1ccc(C(F)F)cc1 +459432,CC1(C)OCCC1NC(=O)NCc1ccc(C(F)F)cc1,297.14201,[M-H]-,45.0,val,CC1(C)OCCC1NC(=O)NCc1ccc(C(F)F)cc1 +459433,CC1(C)OCCC1NC(=O)NCc1ccc(C(F)F)cc1,333.11869,[M+Cl]-,20.0,val,CC1(C)OCCC1NC(=O)NCc1ccc(C(F)F)cc1 +459434,CC1(C)OCCC1NC(=O)NCc1ccc(C(F)F)cc1,333.11869,[M+Cl]-,15.0,val,CC1(C)OCCC1NC(=O)NCc1ccc(C(F)F)cc1 +459435,CC1(C)OCCC1NC(=O)NCc1ccc(C(F)F)cc1,333.11869,[M+Cl]-,20.0,val,CC1(C)OCCC1NC(=O)NCc1ccc(C(F)F)cc1 +459436,CC1(C)OCCC1NC(=O)NCc1ccc(C(F)F)cc1,343.14749,[M+FA]-,20.0,val,CC1(C)OCCC1NC(=O)NCc1ccc(C(F)F)cc1 +459437,CC1(C)OCCC1NC(=O)NCc1ccc(C(F)F)cc1,343.14749,[M+FA]-,20.0,val,CC1(C)OCCC1NC(=O)NCc1ccc(C(F)F)cc1 +459438,CC1(C)OCCC1NC(=O)NCc1ccc(C(F)F)cc1,343.14749,[M+FA]-,60.0,val,CC1(C)OCCC1NC(=O)NCc1ccc(C(F)F)cc1 +459439,CC1(C)OCCC1NC(=O)NCc1ccc(C(F)F)cc1,343.14749,[M+FA]-,15.0,val,CC1(C)OCCC1NC(=O)NCc1ccc(C(F)F)cc1 +459440,CC1(C)OCCC1NC(=O)NCc1ccc(C(F)F)cc1,343.14749,[M+FA]-,20.0,val,CC1(C)OCCC1NC(=O)NCc1ccc(C(F)F)cc1 +459441,CC1(C)OCCC1NC(=O)NCc1ccc(C(F)F)cc1,343.14749,[M+FA]-,60.0,val,CC1(C)OCCC1NC(=O)NCc1ccc(C(F)F)cc1 +459442,CC1(C)OCCC1NC(=O)NCc1ccc(C(F)F)cc1,343.14749,[M+FA]-,15.0,val,CC1(C)OCCC1NC(=O)NCc1ccc(C(F)F)cc1 +459443,CC1(C)OCCC1NC(=O)NCc1ccc(C(F)F)cc1,343.14749,[M+FA]-,20.0,val,CC1(C)OCCC1NC(=O)NCc1ccc(C(F)F)cc1 +459444,CC1(C)OCCC1NC(=O)NCc1ccc(C(F)F)cc1,299.15656,[M+H]+,20.0,val,CC1(C)OCCC1NC(=O)NCc1ccc(C(F)F)cc1 +459445,CC1(C)OCCC1NC(=O)NCc1ccc(C(F)F)cc1,299.15656,[M+H]+,20.0,val,CC1(C)OCCC1NC(=O)NCc1ccc(C(F)F)cc1 +459446,CC1(C)OCCC1NC(=O)NCc1ccc(C(F)F)cc1,299.15656,[M+H]+,60.0,val,CC1(C)OCCC1NC(=O)NCc1ccc(C(F)F)cc1 +459447,CC1(C)OCCC1NC(=O)NCc1ccc(C(F)F)cc1,299.15656,[M+H]+,15.0,val,CC1(C)OCCC1NC(=O)NCc1ccc(C(F)F)cc1 +459448,CC1(C)OCCC1NC(=O)NCc1ccc(C(F)F)cc1,299.15656,[M+H]+,20.0,val,CC1(C)OCCC1NC(=O)NCc1ccc(C(F)F)cc1 +459449,CC1(C)CN(C(=O)C2CC2)CCN1S(=O)(=O)c1cncc(F)c1,342.12822,[M+H]+,20.0,val,CC1(C)CN(C(=O)C2CC2)CCN1S(=O)(=O)c1cncc(F)c1 +459450,CC1(C)CN(C(=O)C2CC2)CCN1S(=O)(=O)c1cncc(F)c1,342.12822,[M+H]+,20.0,val,CC1(C)CN(C(=O)C2CC2)CCN1S(=O)(=O)c1cncc(F)c1 +459451,CC1(C)CN(C(=O)C2CC2)CCN1S(=O)(=O)c1cncc(F)c1,342.12822,[M+H]+,60.0,val,CC1(C)CN(C(=O)C2CC2)CCN1S(=O)(=O)c1cncc(F)c1 +459452,CC1(C)CN(C(=O)C2CC2)CCN1S(=O)(=O)c1cncc(F)c1,342.12822,[M+H]+,30.0,val,CC1(C)CN(C(=O)C2CC2)CCN1S(=O)(=O)c1cncc(F)c1 +459453,CC1(C)CN(C(=O)C2CC2)CCN1S(=O)(=O)c1cncc(F)c1,342.12822,[M+H]+,20.0,val,CC1(C)CN(C(=O)C2CC2)CCN1S(=O)(=O)c1cncc(F)c1 +459454,CC1(C)CN(C(=O)C2CC2)CCN1S(=O)(=O)c1cncc(F)c1,342.12822,[M+H]+,20.0,val,CC1(C)CN(C(=O)C2CC2)CCN1S(=O)(=O)c1cncc(F)c1 +459455,CC1(C)CN(C(=O)C2CC2)CCN1S(=O)(=O)c1cncc(F)c1,342.12822,[M+H]+,20.0,val,CC1(C)CN(C(=O)C2CC2)CCN1S(=O)(=O)c1cncc(F)c1 +459456,CC1(C)CN(C(=O)C2CC2)CCN1S(=O)(=O)c1cncc(F)c1,342.12822,[M+H]+,60.0,val,CC1(C)CN(C(=O)C2CC2)CCN1S(=O)(=O)c1cncc(F)c1 +459457,CC1(C)CN(C(=O)C2CC2)CCN1S(=O)(=O)c1cncc(F)c1,342.12822,[M+H]+,30.0,val,CC1(C)CN(C(=O)C2CC2)CCN1S(=O)(=O)c1cncc(F)c1 +459458,CC1(C)CN(C(=O)C2CC2)CCN1S(=O)(=O)c1cncc(F)c1,342.12822,[M+H]+,20.0,val,CC1(C)CN(C(=O)C2CC2)CCN1S(=O)(=O)c1cncc(F)c1 +459459,O=C(C1CCCN1S(=O)(=O)c1ccccc1F)N1CCNCC1,342.12822,[M+H]+,30.0,val,O=C(C1CCCN1S(=O)(=O)c1ccccc1F)N1CCNCC1 +459460,O=C(C1CCCN1S(=O)(=O)c1ccccc1F)N1CCNCC1,342.12822,[M+H]+,30.0,val,O=C(C1CCCN1S(=O)(=O)c1ccccc1F)N1CCNCC1 +459461,O=C(C1CCCN1S(=O)(=O)c1ccccc1F)N1CCNCC1,342.12822,[M+H]+,20.0,val,O=C(C1CCCN1S(=O)(=O)c1ccccc1F)N1CCNCC1 +459462,O=C(C1CCCN1S(=O)(=O)c1ccccc1F)N1CCNCC1,342.12822,[M+H]+,60.0,val,O=C(C1CCCN1S(=O)(=O)c1ccccc1F)N1CCNCC1 +459463,O=C(C1CCCN1S(=O)(=O)c1ccccc1F)N1CCNCC1,342.12822,[M+H]+,30.0,val,O=C(C1CCCN1S(=O)(=O)c1ccccc1F)N1CCNCC1 +459464,CN1c2ccc(F)cc2N(CCNC(=O)C2CCCC2)S1(=O)=O,342.12822,[M+H]+,20.0,val,CN1c2ccc(F)cc2N(CCNC(=O)C2CCCC2)S1(=O)=O +459465,CN1c2ccc(F)cc2N(CCNC(=O)C2CCCC2)S1(=O)=O,342.12822,[M+H]+,20.0,val,CN1c2ccc(F)cc2N(CCNC(=O)C2CCCC2)S1(=O)=O +459466,CN1c2ccc(F)cc2N(CCNC(=O)C2CCCC2)S1(=O)=O,342.12822,[M+H]+,60.0,val,CN1c2ccc(F)cc2N(CCNC(=O)C2CCCC2)S1(=O)=O +459467,CN1c2ccc(F)cc2N(CCNC(=O)C2CCCC2)S1(=O)=O,342.12822,[M+H]+,30.0,val,CN1c2ccc(F)cc2N(CCNC(=O)C2CCCC2)S1(=O)=O +459468,CN1c2ccc(F)cc2N(CCNC(=O)C2CCCC2)S1(=O)=O,342.12822,[M+H]+,20.0,val,CN1c2ccc(F)cc2N(CCNC(=O)C2CCCC2)S1(=O)=O +459469,CN1c2ccc(F)cc2N(CCNC(=O)C2CCCC2)S1(=O)=O,342.12822,[M+H]+,20.0,val,CN1c2ccc(F)cc2N(CCNC(=O)C2CCCC2)S1(=O)=O +459470,CN1c2ccc(F)cc2N(CCNC(=O)C2CCCC2)S1(=O)=O,342.12822,[M+H]+,30.0,val,CN1c2ccc(F)cc2N(CCNC(=O)C2CCCC2)S1(=O)=O +459471,CN1c2ccc(F)cc2N(CCNC(=O)C2CCCC2)S1(=O)=O,342.12822,[M+H]+,60.0,val,CN1c2ccc(F)cc2N(CCNC(=O)C2CCCC2)S1(=O)=O +459472,CN1c2ccc(F)cc2N(CC(=O)NC2CCCCC2)S1(=O)=O,323.10983,[M-H2O]+,20.0,val,CN1c2ccc(F)cc2N(CC(=O)NC2CCCCC2)S1(=O)=O +459473,CN1c2ccc(F)cc2N(CC(=O)NC2CCCCC2)S1(=O)=O,323.10983,[M-H2O]+,20.0,val,CN1c2ccc(F)cc2N(CC(=O)NC2CCCCC2)S1(=O)=O +459474,CN1c2ccc(F)cc2N(CC(=O)NC2CCCCC2)S1(=O)=O,323.10983,[M-H2O]+,45.0,val,CN1c2ccc(F)cc2N(CC(=O)NC2CCCCC2)S1(=O)=O +459475,CN1c2ccc(F)cc2N(CC(=O)NC2CCCCC2)S1(=O)=O,323.10983,[M-H2O]+,60.0,val,CN1c2ccc(F)cc2N(CC(=O)NC2CCCCC2)S1(=O)=O +459476,CN1c2ccc(F)cc2N(CC(=O)NC2CCCCC2)S1(=O)=O,323.10983,[M-H2O]+,20.0,val,CN1c2ccc(F)cc2N(CC(=O)NC2CCCCC2)S1(=O)=O +459477,CN1c2ccc(F)cc2N(CC(=O)NC2CCCCC2)S1(=O)=O,323.10983,[M-H2O]+,45.0,val,CN1c2ccc(F)cc2N(CC(=O)NC2CCCCC2)S1(=O)=O +459478,CN1c2ccc(F)cc2N(CC(=O)NC2CCCCC2)S1(=O)=O,323.10983,[M-H2O]+,60.0,val,CN1c2ccc(F)cc2N(CC(=O)NC2CCCCC2)S1(=O)=O +459479,CN1c2ccc(F)cc2N(CC(=O)NC2CCCCC2)S1(=O)=O,323.10983,[M-H2O]+,20.0,val,CN1c2ccc(F)cc2N(CC(=O)NC2CCCCC2)S1(=O)=O +459480,CN1c2ccc(F)cc2N(CC(=O)NC2CCCCC2)S1(=O)=O,342.12822,[M+H]+,20.0,val,CN1c2ccc(F)cc2N(CC(=O)NC2CCCCC2)S1(=O)=O +459481,CN1c2ccc(F)cc2N(CC(=O)NC2CCCCC2)S1(=O)=O,342.12822,[M+H]+,20.0,val,CN1c2ccc(F)cc2N(CC(=O)NC2CCCCC2)S1(=O)=O +459482,CN1c2ccc(F)cc2N(CC(=O)NC2CCCCC2)S1(=O)=O,342.12822,[M+H]+,60.0,val,CN1c2ccc(F)cc2N(CC(=O)NC2CCCCC2)S1(=O)=O +459483,CN1c2ccc(F)cc2N(CC(=O)NC2CCCCC2)S1(=O)=O,342.12822,[M+H]+,30.0,val,CN1c2ccc(F)cc2N(CC(=O)NC2CCCCC2)S1(=O)=O +459484,CN1c2ccc(F)cc2N(CC(=O)NC2CCCCC2)S1(=O)=O,342.12822,[M+H]+,20.0,val,CN1c2ccc(F)cc2N(CC(=O)NC2CCCCC2)S1(=O)=O +459485,CN1c2ccc(F)cc2N(CC(=O)NC2CCCCC2)S1(=O)=O,342.12822,[M+H]+,60.0,val,CN1c2ccc(F)cc2N(CC(=O)NC2CCCCC2)S1(=O)=O +459486,CN1c2ccc(F)cc2N(CC(=O)NC2CCCCC2)S1(=O)=O,342.12822,[M+H]+,30.0,val,CN1c2ccc(F)cc2N(CC(=O)NC2CCCCC2)S1(=O)=O +459487,CN1c2ccc(F)cc2N(CC(=O)NC2CCCCC2)S1(=O)=O,342.12822,[M+H]+,20.0,val,CN1c2ccc(F)cc2N(CC(=O)NC2CCCCC2)S1(=O)=O +459488,COc1cc(S(=O)(=O)NCCC2=CCCCC2)ccc1F,313.11479,[M]+,30.0,val,COc1cc(S(=O)(=O)NCCC2=CCCCC2)ccc1F +459489,COc1cc(S(=O)(=O)NCCC2=CCCCC2)ccc1F,313.11479,[M]+,30.0,val,COc1cc(S(=O)(=O)NCCC2=CCCCC2)ccc1F +459490,COc1cc(S(=O)(=O)NCCC2=CCCCC2)ccc1F,313.11479,[M]+,20.0,val,COc1cc(S(=O)(=O)NCCC2=CCCCC2)ccc1F +459491,COc1cc(S(=O)(=O)NCCC2=CCCCC2)ccc1F,313.11479,[M]+,60.0,val,COc1cc(S(=O)(=O)NCCC2=CCCCC2)ccc1F +459492,COc1cc(S(=O)(=O)NCCC2=CCCCC2)ccc1F,313.11479,[M]+,30.0,val,COc1cc(S(=O)(=O)NCCC2=CCCCC2)ccc1F +459493,Cc1cc(C2(C(=O)N3CCC(S(N)(=O)=O)C3)CC2)ccc1,307.11219,[M-H]-,20.0,val,Cc1cccc(C2(C(=O)N3CCC(S(N)(=O)=O)C3)CC2)c1 +459494,Cc1cc(C2(C(=O)N3CCC(S(N)(=O)=O)C3)CC2)ccc1,307.11219,[M-H]-,20.0,val,Cc1cccc(C2(C(=O)N3CCC(S(N)(=O)=O)C3)CC2)c1 +459495,Cc1cc(C2(C(=O)N3CCC(S(N)(=O)=O)C3)CC2)ccc1,307.11219,[M-H]-,60.0,val,Cc1cccc(C2(C(=O)N3CCC(S(N)(=O)=O)C3)CC2)c1 +459496,Cc1cc(C2(C(=O)N3CCC(S(N)(=O)=O)C3)CC2)ccc1,307.11219,[M-H]-,30.0,val,Cc1cccc(C2(C(=O)N3CCC(S(N)(=O)=O)C3)CC2)c1 +459497,Cc1cc(C2(C(=O)N3CCC(S(N)(=O)=O)C3)CC2)ccc1,307.11219,[M-H]-,20.0,val,Cc1cccc(C2(C(=O)N3CCC(S(N)(=O)=O)C3)CC2)c1 +459498,Cc1cc(C2(C(=O)N3CCC(S(N)(=O)=O)C3)CC2)ccc1,307.11219,[M-H]-,60.0,val,Cc1cccc(C2(C(=O)N3CCC(S(N)(=O)=O)C3)CC2)c1 +459499,Cc1cc(C2(C(=O)N3CCC(S(N)(=O)=O)C3)CC2)ccc1,307.11219,[M-H]-,30.0,val,Cc1cccc(C2(C(=O)N3CCC(S(N)(=O)=O)C3)CC2)c1 +459500,Cc1cc(C2(C(=O)N3CCC(S(N)(=O)=O)C3)CC2)ccc1,307.11219,[M-H]-,20.0,val,Cc1cccc(C2(C(=O)N3CCC(S(N)(=O)=O)C3)CC2)c1 +459501,Cc1cc(C2(C(=O)N3CCC(S(N)(=O)=O)C3)CC2)ccc1,343.08886,[M+Cl]-,20.0,val,Cc1cccc(C2(C(=O)N3CCC(S(N)(=O)=O)C3)CC2)c1 +459502,Cc1cc(C2(C(=O)N3CCC(S(N)(=O)=O)C3)CC2)ccc1,343.08886,[M+Cl]-,20.0,val,Cc1cccc(C2(C(=O)N3CCC(S(N)(=O)=O)C3)CC2)c1 +459503,Cc1cc(C2(C(=O)N3CCC(S(N)(=O)=O)C3)CC2)ccc1,343.08886,[M+Cl]-,60.0,val,Cc1cccc(C2(C(=O)N3CCC(S(N)(=O)=O)C3)CC2)c1 +459504,Cc1cc(C2(C(=O)N3CCC(S(N)(=O)=O)C3)CC2)ccc1,343.08886,[M+Cl]-,15.0,val,Cc1cccc(C2(C(=O)N3CCC(S(N)(=O)=O)C3)CC2)c1 +459505,Cc1cc(C2(C(=O)N3CCC(S(N)(=O)=O)C3)CC2)ccc1,343.08886,[M+Cl]-,20.0,val,Cc1cccc(C2(C(=O)N3CCC(S(N)(=O)=O)C3)CC2)c1 +459506,Cc1cc(C2(C(=O)N3CCC(S(N)(=O)=O)C3)CC2)ccc1,353.11767,[M+FA]-,20.0,val,Cc1cccc(C2(C(=O)N3CCC(S(N)(=O)=O)C3)CC2)c1 +459507,Cc1cc(C2(C(=O)N3CCC(S(N)(=O)=O)C3)CC2)ccc1,353.11767,[M+FA]-,20.0,val,Cc1cccc(C2(C(=O)N3CCC(S(N)(=O)=O)C3)CC2)c1 +459508,Cc1cc(C2(C(=O)N3CCC(S(N)(=O)=O)C3)CC2)ccc1,353.11767,[M+FA]-,60.0,val,Cc1cccc(C2(C(=O)N3CCC(S(N)(=O)=O)C3)CC2)c1 +459509,Cc1cc(C2(C(=O)N3CCC(S(N)(=O)=O)C3)CC2)ccc1,353.11767,[M+FA]-,15.0,val,Cc1cccc(C2(C(=O)N3CCC(S(N)(=O)=O)C3)CC2)c1 +459510,Cc1cc(C2(C(=O)N3CCC(S(N)(=O)=O)C3)CC2)ccc1,353.11767,[M+FA]-,20.0,val,Cc1cccc(C2(C(=O)N3CCC(S(N)(=O)=O)C3)CC2)c1 +459511,Cc1c(S(=O)(=O)Nc2c(C)onc2)cc(C(C)(C)C)cc1,307.11219,[M-H]-,20.0,val,Cc1ccc(C(C)(C)C)cc1S(=O)(=O)Nc1cnoc1C +459512,Cc1c(S(=O)(=O)Nc2c(C)onc2)cc(C(C)(C)C)cc1,307.11219,[M-H]-,20.0,val,Cc1ccc(C(C)(C)C)cc1S(=O)(=O)Nc1cnoc1C +459513,Cc1c(S(=O)(=O)Nc2c(C)onc2)cc(C(C)(C)C)cc1,307.11219,[M-H]-,60.0,val,Cc1ccc(C(C)(C)C)cc1S(=O)(=O)Nc1cnoc1C +459514,Cc1c(S(=O)(=O)Nc2c(C)onc2)cc(C(C)(C)C)cc1,307.11219,[M-H]-,15.0,val,Cc1ccc(C(C)(C)C)cc1S(=O)(=O)Nc1cnoc1C +459515,Cc1c(S(=O)(=O)Nc2c(C)onc2)cc(C(C)(C)C)cc1,307.11219,[M-H]-,20.0,val,Cc1ccc(C(C)(C)C)cc1S(=O)(=O)Nc1cnoc1C +459516,Cc1c(S(=O)(=O)Nc2c(C)onc2)cc(C(C)(C)C)cc1,307.11219,[M-H]-,60.0,val,Cc1ccc(C(C)(C)C)cc1S(=O)(=O)Nc1cnoc1C +459517,Cc1c(S(=O)(=O)Nc2c(C)onc2)cc(C(C)(C)C)cc1,307.11219,[M-H]-,15.0,val,Cc1ccc(C(C)(C)C)cc1S(=O)(=O)Nc1cnoc1C +459518,Cc1c(S(=O)(=O)Nc2c(C)onc2)cc(C(C)(C)C)cc1,307.11219,[M-H]-,20.0,val,Cc1ccc(C(C)(C)C)cc1S(=O)(=O)Nc1cnoc1C +459519,Cc1cc(C2(C(=O)N3CCC(S(N)(=O)=O)C3)CC2)ccc1,309.12674,[M+H]+,20.0,val,Cc1cccc(C2(C(=O)N3CCC(S(N)(=O)=O)C3)CC2)c1 +459520,Cc1cc(C2(C(=O)N3CCC(S(N)(=O)=O)C3)CC2)ccc1,309.12674,[M+H]+,20.0,val,Cc1cccc(C2(C(=O)N3CCC(S(N)(=O)=O)C3)CC2)c1 +459521,Cc1cc(C2(C(=O)N3CCC(S(N)(=O)=O)C3)CC2)ccc1,309.12674,[M+H]+,60.0,val,Cc1cccc(C2(C(=O)N3CCC(S(N)(=O)=O)C3)CC2)c1 +459522,Cc1cc(C2(C(=O)N3CCC(S(N)(=O)=O)C3)CC2)ccc1,309.12674,[M+H]+,30.0,val,Cc1cccc(C2(C(=O)N3CCC(S(N)(=O)=O)C3)CC2)c1 +459523,Cc1cc(C2(C(=O)N3CCC(S(N)(=O)=O)C3)CC2)ccc1,309.12674,[M+H]+,20.0,val,Cc1cccc(C2(C(=O)N3CCC(S(N)(=O)=O)C3)CC2)c1 +459524,CC1(C)C2CCC1(CS(=O)(=O)Nc1ccccn1)C(=O)C2,307.11219,[M-H]-,20.0,val,CC1(C)C2CCC1(CS(=O)(=O)Nc1ccccn1)C(=O)C2 +459525,CC1(C)C2CCC1(CS(=O)(=O)Nc1ccccn1)C(=O)C2,307.11219,[M-H]-,20.0,val,CC1(C)C2CCC1(CS(=O)(=O)Nc1ccccn1)C(=O)C2 +459526,CC1(C)C2CCC1(CS(=O)(=O)Nc1ccccn1)C(=O)C2,307.11219,[M-H]-,60.0,val,CC1(C)C2CCC1(CS(=O)(=O)Nc1ccccn1)C(=O)C2 +459527,CC1(C)C2CCC1(CS(=O)(=O)Nc1ccccn1)C(=O)C2,307.11219,[M-H]-,20.0,val,CC1(C)C2CCC1(CS(=O)(=O)Nc1ccccn1)C(=O)C2 +459528,CC1(C)C2CCC1(CS(=O)(=O)Nc1ccccn1)C(=O)C2,307.11219,[M-H]-,45.0,val,CC1(C)C2CCC1(CS(=O)(=O)Nc1ccccn1)C(=O)C2 +459529,CC1(C)C2CCC1(CS(=O)(=O)Nc1ccccn1)C(=O)C2,309.12674,[M+H]+,20.0,val,CC1(C)C2CCC1(CS(=O)(=O)Nc1ccccn1)C(=O)C2 +459530,CC1(C)C2CCC1(CS(=O)(=O)Nc1ccccn1)C(=O)C2,309.12674,[M+H]+,20.0,val,CC1(C)C2CCC1(CS(=O)(=O)Nc1ccccn1)C(=O)C2 +459531,CC1(C)C2CCC1(CS(=O)(=O)Nc1ccccn1)C(=O)C2,309.12674,[M+H]+,60.0,val,CC1(C)C2CCC1(CS(=O)(=O)Nc1ccccn1)C(=O)C2 +459532,CC1(C)C2CCC1(CS(=O)(=O)Nc1ccccn1)C(=O)C2,309.12674,[M+H]+,30.0,val,CC1(C)C2CCC1(CS(=O)(=O)Nc1ccccn1)C(=O)C2 +459533,CC1(C)C2CCC1(CS(=O)(=O)Nc1ccccn1)C(=O)C2,309.12674,[M+H]+,20.0,val,CC1(C)C2CCC1(CS(=O)(=O)Nc1ccccn1)C(=O)C2 +459534,O=C(c1cccnc1)N1CC(S(=O)(=O)C2CCCCC2)C1,353.11767,[M+FA]-,60.0,val,O=C(c1cccnc1)N1CC(S(=O)(=O)C2CCCCC2)C1 +459535,O=C(c1cccnc1)N1CC(S(=O)(=O)C2CCCCC2)C1,353.11767,[M+FA]-,15.0,val,O=C(c1cccnc1)N1CC(S(=O)(=O)C2CCCCC2)C1 +459536,O=C(c1cccnc1)N1CC(S(=O)(=O)C2CCCCC2)C1,353.11767,[M+FA]-,20.0,val,O=C(c1cccnc1)N1CC(S(=O)(=O)C2CCCCC2)C1 +459537,CCOC(=O)c1ccc(NC(=S)N2CCC(O)CC2)cc1,307.11219,[M-H]-,20.0,val,CCOC(=O)c1ccc(NC(=S)N2CCC(O)CC2)cc1 +459538,CCOC(=O)c1ccc(NC(=S)N2CCC(O)CC2)cc1,307.11219,[M-H]-,20.0,val,CCOC(=O)c1ccc(NC(=S)N2CCC(O)CC2)cc1 +459539,CCOC(=O)c1ccc(NC(=S)N2CCC(O)CC2)cc1,307.11219,[M-H]-,60.0,val,CCOC(=O)c1ccc(NC(=S)N2CCC(O)CC2)cc1 +459540,CCOC(=O)c1ccc(NC(=S)N2CCC(O)CC2)cc1,307.11219,[M-H]-,60.0,val,CCOC(=O)c1ccc(NC(=S)N2CCC(O)CC2)cc1 +459541,CN1C(=O)Cc2cc(NS(=O)(=O)C3CCCCC3)ccc21,307.11219,[M-H]-,20.0,val,CN1C(=O)Cc2cc(NS(=O)(=O)C3CCCCC3)ccc21 +459542,CN1C(=O)Cc2cc(NS(=O)(=O)C3CCCCC3)ccc21,307.11219,[M-H]-,20.0,val,CN1C(=O)Cc2cc(NS(=O)(=O)C3CCCCC3)ccc21 +459543,CN1C(=O)Cc2cc(NS(=O)(=O)C3CCCCC3)ccc21,307.11219,[M-H]-,45.0,val,CN1C(=O)Cc2cc(NS(=O)(=O)C3CCCCC3)ccc21 +459544,CN1C(=O)Cc2cc(NS(=O)(=O)C3CCCCC3)ccc21,307.11219,[M-H]-,60.0,val,CN1C(=O)Cc2cc(NS(=O)(=O)C3CCCCC3)ccc21 +459545,CN1C(=O)Cc2cc(NS(=O)(=O)C3CCCCC3)ccc21,307.11219,[M-H]-,20.0,val,CN1C(=O)Cc2cc(NS(=O)(=O)C3CCCCC3)ccc21 +459546,Cc1ccc(NC(=O)CSCC(=O)N2CCOCC2)cc1,307.11219,[M-H]-,20.0,val,Cc1ccc(NC(=O)CSCC(=O)N2CCOCC2)cc1 +459547,Cc1ccc(NC(=O)CSCC(=O)N2CCOCC2)cc1,307.11219,[M-H]-,20.0,val,Cc1ccc(NC(=O)CSCC(=O)N2CCOCC2)cc1 +459548,Cc1ccc(NC(=O)CSCC(=O)N2CCOCC2)cc1,307.11219,[M-H]-,60.0,val,Cc1ccc(NC(=O)CSCC(=O)N2CCOCC2)cc1 +459549,Cc1ccc(NC(=O)CSCC(=O)N2CCOCC2)cc1,307.11219,[M-H]-,30.0,val,Cc1ccc(NC(=O)CSCC(=O)N2CCOCC2)cc1 +459550,Cc1ccc(NC(=O)CSCC(=O)N2CCOCC2)cc1,307.11219,[M-H]-,20.0,val,Cc1ccc(NC(=O)CSCC(=O)N2CCOCC2)cc1 +459551,Cc1ccc(NC(=O)CSCC(=O)N2CCOCC2)cc1,307.11219,[M-H]-,20.0,val,Cc1ccc(NC(=O)CSCC(=O)N2CCOCC2)cc1 +459552,Cc1ccc(NC(=O)CSCC(=O)N2CCOCC2)cc1,307.11219,[M-H]-,60.0,val,Cc1ccc(NC(=O)CSCC(=O)N2CCOCC2)cc1 +459553,Cc1ccc(NC(=O)CSCC(=O)N2CCOCC2)cc1,307.11219,[M-H]-,30.0,val,Cc1ccc(NC(=O)CSCC(=O)N2CCOCC2)cc1 +459554,Cc1ccc(NC(=O)CSCC(=O)N2CCOCC2)cc1,353.11767,[M+FA]-,20.0,val,Cc1ccc(NC(=O)CSCC(=O)N2CCOCC2)cc1 +459555,Cc1ccc(NC(=O)CSCC(=O)N2CCOCC2)cc1,353.11767,[M+FA]-,20.0,val,Cc1ccc(NC(=O)CSCC(=O)N2CCOCC2)cc1 +459556,Cc1ccc(NC(=O)CSCC(=O)N2CCOCC2)cc1,353.11767,[M+FA]-,60.0,val,Cc1ccc(NC(=O)CSCC(=O)N2CCOCC2)cc1 +459557,Cc1ccc(NC(=O)CSCC(=O)N2CCOCC2)cc1,353.11767,[M+FA]-,15.0,val,Cc1ccc(NC(=O)CSCC(=O)N2CCOCC2)cc1 +459558,Cc1ccc(NC(=O)CSCC(=O)N2CCOCC2)cc1,353.11767,[M+FA]-,20.0,val,Cc1ccc(NC(=O)CSCC(=O)N2CCOCC2)cc1 +459559,O=S(=O)(c1ccc2c(c1)CCO2)N1CC(N2CCCC2)C1,309.12674,[M+H]+,20.0,val,O=S(=O)(c1ccc2c(c1)CCO2)N1CC(N2CCCC2)C1 +459560,O=S(=O)(c1ccc2c(c1)CCO2)N1CC(N2CCCC2)C1,309.12674,[M+H]+,20.0,val,O=S(=O)(c1ccc2c(c1)CCO2)N1CC(N2CCCC2)C1 +459561,O=S(=O)(c1ccc2c(c1)CCO2)N1CC(N2CCCC2)C1,309.12674,[M+H]+,60.0,val,O=S(=O)(c1ccc2c(c1)CCO2)N1CC(N2CCCC2)C1 +459562,O=S(=O)(c1ccc2c(c1)CCO2)N1CC(N2CCCC2)C1,309.12674,[M+H]+,15.0,val,O=S(=O)(c1ccc2c(c1)CCO2)N1CC(N2CCCC2)C1 +459563,O=S(=O)(c1ccc2c(c1)CCO2)N1CC(N2CCCC2)C1,309.12674,[M+H]+,20.0,val,O=S(=O)(c1ccc2c(c1)CCO2)N1CC(N2CCCC2)C1 +459564,O=S(=O)(c1ccc2c(c1)CCO2)N1CC(N2CCCC2)C1,309.12674,[M+H]+,45.0,val,O=S(=O)(c1ccc2c(c1)CCO2)N1CC(N2CCCC2)C1 +459565,O=S(=O)(c1ccc2c(c1)CCO2)N1CC(N2CCCC2)C1,309.12674,[M+H]+,60.0,val,O=S(=O)(c1ccc2c(c1)CCO2)N1CC(N2CCCC2)C1 +459566,O=S(=O)(c1ccc2c(c1)CCO2)N1CC(N2CCCC2)C1,309.12674,[M+H]+,20.0,val,O=S(=O)(c1ccc2c(c1)CCO2)N1CC(N2CCCC2)C1 +459567,CCOC(=O)c1ccc(NC(=S)N2CCC(O)CC2)cc1,309.12674,[M+H]+,20.0,val,CCOC(=O)c1ccc(NC(=S)N2CCC(O)CC2)cc1 +459568,CCOC(=O)c1ccc(NC(=S)N2CCC(O)CC2)cc1,309.12674,[M+H]+,20.0,val,CCOC(=O)c1ccc(NC(=S)N2CCC(O)CC2)cc1 +459569,CCOC(=O)c1ccc(NC(=S)N2CCC(O)CC2)cc1,309.12674,[M+H]+,15.0,val,CCOC(=O)c1ccc(NC(=S)N2CCC(O)CC2)cc1 +459570,CCOC(=O)c1ccc(NC(=S)N2CCC(O)CC2)cc1,309.12674,[M+H]+,60.0,val,CCOC(=O)c1ccc(NC(=S)N2CCC(O)CC2)cc1 +459571,CCOC(=O)c1ccc(NC(=S)N2CCC(O)CC2)cc1,309.12674,[M+H]+,30.0,val,CCOC(=O)c1ccc(NC(=S)N2CCC(O)CC2)cc1 +459572,CCOC(=O)c1ccc(NC(=S)N2CCC(O)CC2)cc1,309.12674,[M+H]+,20.0,val,CCOC(=O)c1ccc(NC(=S)N2CCC(O)CC2)cc1 +459573,CCOC(=O)c1ccc(NC(=S)N2CCC(O)CC2)cc1,309.12674,[M+H]+,20.0,val,CCOC(=O)c1ccc(NC(=S)N2CCC(O)CC2)cc1 +459574,CCOC(=O)c1ccc(NC(=S)N2CCC(O)CC2)cc1,309.12674,[M+H]+,60.0,val,CCOC(=O)c1ccc(NC(=S)N2CCC(O)CC2)cc1 +459575,CN(C)CCCOC(=O)CC1Sc2ccccc2NC1=O,309.12674,[M+H]+,20.0,val,CN(C)CCCOC(=O)CC1Sc2ccccc2NC1=O +459576,CN(C)CCCOC(=O)CC1Sc2ccccc2NC1=O,309.12674,[M+H]+,20.0,val,CN(C)CCCOC(=O)CC1Sc2ccccc2NC1=O +459577,CN(C)CCCOC(=O)CC1Sc2ccccc2NC1=O,309.12674,[M+H]+,60.0,val,CN(C)CCCOC(=O)CC1Sc2ccccc2NC1=O +459578,CN(C)CCCOC(=O)CC1Sc2ccccc2NC1=O,309.12674,[M+H]+,30.0,val,CN(C)CCCOC(=O)CC1Sc2ccccc2NC1=O +459579,CN(C)CCCOC(=O)CC1Sc2ccccc2NC1=O,309.12674,[M+H]+,20.0,val,CN(C)CCCOC(=O)CC1Sc2ccccc2NC1=O +459580,CN(C)CCCOC(=O)CC1Sc2ccccc2NC1=O,309.12674,[M+H]+,30.0,val,CN(C)CCCOC(=O)CC1Sc2ccccc2NC1=O +459581,CN(C)CCCOC(=O)CC1Sc2ccccc2NC1=O,309.12674,[M+H]+,60.0,val,CN(C)CCCOC(=O)CC1Sc2ccccc2NC1=O +459582,CN(C)CCCOC(=O)CC1Sc2ccccc2NC1=O,309.12674,[M+H]+,20.0,val,CN(C)CCCOC(=O)CC1Sc2ccccc2NC1=O +459583,CCCn1ccc2sc(C)c(C(=O)NCCOC)c2c1=O,309.12674,[M+H]+,20.0,val,CCCn1ccc2sc(C)c(C(=O)NCCOC)c2c1=O +459584,CCCn1ccc2sc(C)c(C(=O)NCCOC)c2c1=O,309.12674,[M+H]+,20.0,val,CCCn1ccc2sc(C)c(C(=O)NCCOC)c2c1=O +459585,CCCn1ccc2sc(C)c(C(=O)NCCOC)c2c1=O,309.12674,[M+H]+,60.0,val,CCCn1ccc2sc(C)c(C(=O)NCCOC)c2c1=O +459586,CCCn1ccc2sc(C)c(C(=O)NCCOC)c2c1=O,309.12674,[M+H]+,30.0,val,CCCn1ccc2sc(C)c(C(=O)NCCOC)c2c1=O +459587,CCCn1ccc2sc(C)c(C(=O)NCCOC)c2c1=O,309.12674,[M+H]+,20.0,val,CCCn1ccc2sc(C)c(C(=O)NCCOC)c2c1=O +459588,CCCn1ccc2sc(C)c(C(=O)NCCOC)c2c1=O,309.12674,[M+H]+,30.0,val,CCCn1ccc2sc(C)c(C(=O)NCCOC)c2c1=O +459589,CCCn1ccc2sc(C)c(C(=O)NCCOC)c2c1=O,309.12674,[M+H]+,20.0,val,CCCn1ccc2sc(C)c(C(=O)NCCOC)c2c1=O +459590,CCCn1ccc2sc(C)c(C(=O)NCCOC)c2c1=O,309.12674,[M+H]+,60.0,val,CCCn1ccc2sc(C)c(C(=O)NCCOC)c2c1=O +459591,COCCN(Cc1ccsc1)C(=O)Cc1c(C)noc1C,309.12674,[M+H]+,20.0,val,COCCN(Cc1ccsc1)C(=O)Cc1c(C)noc1C +459592,COCCN(Cc1ccsc1)C(=O)Cc1c(C)noc1C,309.12674,[M+H]+,20.0,val,COCCN(Cc1ccsc1)C(=O)Cc1c(C)noc1C +459593,COCCN(Cc1ccsc1)C(=O)Cc1c(C)noc1C,309.12674,[M+H]+,60.0,val,COCCN(Cc1ccsc1)C(=O)Cc1c(C)noc1C +459594,COCCN(Cc1ccsc1)C(=O)Cc1c(C)noc1C,309.12674,[M+H]+,30.0,val,COCCN(Cc1ccsc1)C(=O)Cc1c(C)noc1C +459595,COCCN(Cc1ccsc1)C(=O)Cc1c(C)noc1C,309.12674,[M+H]+,20.0,val,COCCN(Cc1ccsc1)C(=O)Cc1c(C)noc1C +459596,COCCN(Cc1ccsc1)C(=O)Cc1c(C)noc1C,309.12674,[M+H]+,60.0,val,COCCN(Cc1ccsc1)C(=O)Cc1c(C)noc1C +459597,COCCN(Cc1ccsc1)C(=O)Cc1c(C)noc1C,309.12674,[M+H]+,30.0,val,COCCN(Cc1ccsc1)C(=O)Cc1c(C)noc1C +459598,COCCN(Cc1ccsc1)C(=O)Cc1c(C)noc1C,309.12674,[M+H]+,20.0,val,COCCN(Cc1ccsc1)C(=O)Cc1c(C)noc1C +459599,CC1(C)C2CCC1(CS(=O)(=O)Nc1ccccn1)C(=O)C2,309.12674,[M+H]+,20.0,val,CC1(C)C2CCC1(CS(=O)(=O)Nc1ccccn1)C(=O)C2 +459600,CC1(C)C2CCC1(CS(=O)(=O)Nc1ccccn1)C(=O)C2,309.12674,[M+H]+,20.0,val,CC1(C)C2CCC1(CS(=O)(=O)Nc1ccccn1)C(=O)C2 +459601,CC1(C)C2CCC1(CS(=O)(=O)Nc1ccccn1)C(=O)C2,309.12674,[M+H]+,60.0,val,CC1(C)C2CCC1(CS(=O)(=O)Nc1ccccn1)C(=O)C2 +459602,CC1(C)C2CCC1(CS(=O)(=O)Nc1ccccn1)C(=O)C2,309.12674,[M+H]+,30.0,val,CC1(C)C2CCC1(CS(=O)(=O)Nc1ccccn1)C(=O)C2 +459603,CC1(C)C2CCC1(CS(=O)(=O)Nc1ccccn1)C(=O)C2,309.12674,[M+H]+,20.0,val,CC1(C)C2CCC1(CS(=O)(=O)Nc1ccccn1)C(=O)C2 +459604,CC1(C)C2CCC1(CS(=O)(=O)Nc1ccccn1)C(=O)C2,309.12674,[M+H]+,30.0,val,CC1(C)C2CCC1(CS(=O)(=O)Nc1ccccn1)C(=O)C2 +459605,CC1(C)C2CCC1(CS(=O)(=O)Nc1ccccn1)C(=O)C2,309.12674,[M+H]+,20.0,val,CC1(C)C2CCC1(CS(=O)(=O)Nc1ccccn1)C(=O)C2 +459606,CC1(C)C2CCC1(CS(=O)(=O)Nc1ccccn1)C(=O)C2,309.12674,[M+H]+,60.0,val,CC1(C)C2CCC1(CS(=O)(=O)Nc1ccccn1)C(=O)C2 +459607,Cc1ccc(NC(=O)CSCC(=O)N2CCOCC2)cc1,309.12674,[M+H]+,20.0,val,Cc1ccc(NC(=O)CSCC(=O)N2CCOCC2)cc1 +459608,Cc1ccc(NC(=O)CSCC(=O)N2CCOCC2)cc1,309.12674,[M+H]+,20.0,val,Cc1ccc(NC(=O)CSCC(=O)N2CCOCC2)cc1 +459609,Cc1ccc(NC(=O)CSCC(=O)N2CCOCC2)cc1,309.12674,[M+H]+,60.0,val,Cc1ccc(NC(=O)CSCC(=O)N2CCOCC2)cc1 +459610,Cc1ccc(NC(=O)CSCC(=O)N2CCOCC2)cc1,309.12674,[M+H]+,30.0,val,Cc1ccc(NC(=O)CSCC(=O)N2CCOCC2)cc1 +459611,Cc1ccc(NC(=O)CSCC(=O)N2CCOCC2)cc1,309.12674,[M+H]+,20.0,val,Cc1ccc(NC(=O)CSCC(=O)N2CCOCC2)cc1 +459612,Cc1ccc(NC(=O)CSCC(=O)N2CCOCC2)cc1,309.12674,[M+H]+,60.0,val,Cc1ccc(NC(=O)CSCC(=O)N2CCOCC2)cc1 +459613,Cc1ccc(NC(=O)CSCC(=O)N2CCOCC2)cc1,309.12674,[M+H]+,20.0,val,Cc1ccc(NC(=O)CSCC(=O)N2CCOCC2)cc1 +459614,Cc1ccc(NC(=O)CSCC(=O)N2CCOCC2)cc1,309.12674,[M+H]+,30.0,val,Cc1ccc(NC(=O)CSCC(=O)N2CCOCC2)cc1 +459615,O=C(c1cccnc1)N1CC(S(=O)(=O)C2CCCCC2)C1,309.12674,[M+H]+,20.0,val,O=C(c1cccnc1)N1CC(S(=O)(=O)C2CCCCC2)C1 +459616,O=C(c1cccnc1)N1CC(S(=O)(=O)C2CCCCC2)C1,309.12674,[M+H]+,20.0,val,O=C(c1cccnc1)N1CC(S(=O)(=O)C2CCCCC2)C1 +459617,O=C(c1cccnc1)N1CC(S(=O)(=O)C2CCCCC2)C1,309.12674,[M+H]+,60.0,val,O=C(c1cccnc1)N1CC(S(=O)(=O)C2CCCCC2)C1 +459618,O=C(c1cccnc1)N1CC(S(=O)(=O)C2CCCCC2)C1,309.12674,[M+H]+,30.0,val,O=C(c1cccnc1)N1CC(S(=O)(=O)C2CCCCC2)C1 +459619,O=C(c1cccnc1)N1CC(S(=O)(=O)C2CCCCC2)C1,309.12674,[M+H]+,20.0,val,O=C(c1cccnc1)N1CC(S(=O)(=O)C2CCCCC2)C1 +459620,O=C(c1cccnc1)N1CC(S(=O)(=O)C2CCCCC2)C1,309.12674,[M+H]+,45.0,val,O=C(c1cccnc1)N1CC(S(=O)(=O)C2CCCCC2)C1 +459621,O=C(c1cccnc1)N1CC(S(=O)(=O)C2CCCCC2)C1,309.12674,[M+H]+,60.0,val,O=C(c1cccnc1)N1CC(S(=O)(=O)C2CCCCC2)C1 +459622,O=C(c1cccnc1)N1CC(S(=O)(=O)C2CCCCC2)C1,309.12674,[M+H]+,20.0,val,O=C(c1cccnc1)N1CC(S(=O)(=O)C2CCCCC2)C1 +459623,CCc1c(C)cc(C(=O)N(C)CCn2cccn2)c(=O)[nH]1,287.15135,[M-H]-,20.0,val,CCc1[nH]c(=O)c(C(=O)N(C)CCn2cccn2)cc1C +459624,CCc1c(C)cc(C(=O)N(C)CCn2cccn2)c(=O)[nH]1,287.15135,[M-H]-,20.0,val,CCc1[nH]c(=O)c(C(=O)N(C)CCn2cccn2)cc1C +459625,CCc1c(C)cc(C(=O)N(C)CCn2cccn2)c(=O)[nH]1,287.15135,[M-H]-,60.0,val,CCc1[nH]c(=O)c(C(=O)N(C)CCn2cccn2)cc1C +459626,CCc1c(C)cc(C(=O)N(C)CCn2cccn2)c(=O)[nH]1,287.15135,[M-H]-,30.0,val,CCc1[nH]c(=O)c(C(=O)N(C)CCn2cccn2)cc1C +459627,CCc1c(C)cc(C(=O)N(C)CCn2cccn2)c(=O)[nH]1,287.15135,[M-H]-,20.0,val,CCc1[nH]c(=O)c(C(=O)N(C)CCn2cccn2)cc1C +459628,CNC(=O)NC1CN(C(=O)N[C@@H]2C[C@H]2c2ccccc2)C1,333.15683,[M+FA]-,20.0,val,CNC(=O)NC1CN(C(=O)N[C@@H]2C[C@H]2c2ccccc2)C1 +459629,CNC(=O)NC1CN(C(=O)N[C@@H]2C[C@H]2c2ccccc2)C1,333.15683,[M+FA]-,20.0,val,CNC(=O)NC1CN(C(=O)N[C@@H]2C[C@H]2c2ccccc2)C1 +459630,CNC(=O)NC1CN(C(=O)N[C@@H]2C[C@H]2c2ccccc2)C1,333.15683,[M+FA]-,60.0,val,CNC(=O)NC1CN(C(=O)N[C@@H]2C[C@H]2c2ccccc2)C1 +459631,CNC(=O)NC1CN(C(=O)N[C@@H]2C[C@H]2c2ccccc2)C1,333.15683,[M+FA]-,15.0,val,CNC(=O)NC1CN(C(=O)N[C@@H]2C[C@H]2c2ccccc2)C1 +459632,CNC(=O)NC1CN(C(=O)N[C@@H]2C[C@H]2c2ccccc2)C1,333.15683,[M+FA]-,20.0,val,CNC(=O)NC1CN(C(=O)N[C@@H]2C[C@H]2c2ccccc2)C1 +459633,CNC(=O)NC1CN(C(=O)N[C@@H]2C[C@H]2c2ccccc2)C1,333.15683,[M+FA]-,60.0,val,CNC(=O)NC1CN(C(=O)N[C@@H]2C[C@H]2c2ccccc2)C1 +459634,CNC(=O)NC1CN(C(=O)N[C@@H]2C[C@H]2c2ccccc2)C1,333.15683,[M+FA]-,15.0,val,CNC(=O)NC1CN(C(=O)N[C@@H]2C[C@H]2c2ccccc2)C1 +459635,CNC(=O)NC1CN(C(=O)N[C@@H]2C[C@H]2c2ccccc2)C1,333.15683,[M+FA]-,20.0,val,CNC(=O)NC1CN(C(=O)N[C@@H]2C[C@H]2c2ccccc2)C1 +459636,Cc1nnc2ccc(C(=O)NC3CCOC(C)(C)C3)cn12,287.15135,[M-H]-,20.0,val,Cc1nnc2ccc(C(=O)NC3CCOC(C)(C)C3)cn12 +459637,Cc1nnc2ccc(C(=O)NC3CCOC(C)(C)C3)cn12,287.15135,[M-H]-,20.0,val,Cc1nnc2ccc(C(=O)NC3CCOC(C)(C)C3)cn12 +459638,Cc1nnc2ccc(C(=O)NC3CCOC(C)(C)C3)cn12,287.15135,[M-H]-,60.0,val,Cc1nnc2ccc(C(=O)NC3CCOC(C)(C)C3)cn12 +459639,Cc1nnc2ccc(C(=O)NC3CCOC(C)(C)C3)cn12,287.15135,[M-H]-,20.0,val,Cc1nnc2ccc(C(=O)NC3CCOC(C)(C)C3)cn12 +459640,Cc1nnc2ccc(C(=O)NC3CCOC(C)(C)C3)cn12,287.15135,[M-H]-,45.0,val,Cc1nnc2ccc(C(=O)NC3CCOC(C)(C)C3)cn12 +459641,Cc1nnc2ccc(C(=O)NC3CCOC(C)(C)C3)cn12,287.15135,[M-H]-,60.0,val,Cc1nnc2ccc(C(=O)NC3CCOC(C)(C)C3)cn12 +459642,Cc1nnc2ccc(C(=O)NC3CCOC(C)(C)C3)cn12,287.15135,[M-H]-,20.0,val,Cc1nnc2ccc(C(=O)NC3CCOC(C)(C)C3)cn12 +459643,Cc1nnc2ccc(C(=O)NC3CCOC(C)(C)C3)cn12,287.15135,[M-H]-,45.0,val,Cc1nnc2ccc(C(=O)NC3CCOC(C)(C)C3)cn12 +459644,Cc1nnc2ccc(C(=O)NC3CCOC(C)(C)C3)cn12,323.12803,[M+Cl]-,20.0,val,Cc1nnc2ccc(C(=O)NC3CCOC(C)(C)C3)cn12 +459645,Cc1nnc2ccc(C(=O)NC3CCOC(C)(C)C3)cn12,323.12803,[M+Cl]-,20.0,val,Cc1nnc2ccc(C(=O)NC3CCOC(C)(C)C3)cn12 +459646,Cc1nnc2ccc(C(=O)NC3CCOC(C)(C)C3)cn12,323.12803,[M+Cl]-,60.0,val,Cc1nnc2ccc(C(=O)NC3CCOC(C)(C)C3)cn12 +459647,Cc1nnc2ccc(C(=O)NC3CCOC(C)(C)C3)cn12,323.12803,[M+Cl]-,15.0,val,Cc1nnc2ccc(C(=O)NC3CCOC(C)(C)C3)cn12 +459648,Cc1nnc2ccc(C(=O)NC3CCOC(C)(C)C3)cn12,323.12803,[M+Cl]-,20.0,val,Cc1nnc2ccc(C(=O)NC3CCOC(C)(C)C3)cn12 +459649,Cn1nnc2c1ccc(C(=O)NC1CCOC(C)(C)C1)c2,289.1659,[M+H]+,20.0,val,Cn1nnc2cc(C(=O)NC3CCOC(C)(C)C3)ccc21 +459650,Cn1nnc2c1ccc(C(=O)NC1CCOC(C)(C)C1)c2,289.1659,[M+H]+,20.0,val,Cn1nnc2cc(C(=O)NC3CCOC(C)(C)C3)ccc21 +459651,Cn1nnc2c1ccc(C(=O)NC1CCOC(C)(C)C1)c2,289.1659,[M+H]+,60.0,val,Cn1nnc2cc(C(=O)NC3CCOC(C)(C)C3)ccc21 +459652,Cn1nnc2c1ccc(C(=O)NC1CCOC(C)(C)C1)c2,289.1659,[M+H]+,30.0,val,Cn1nnc2cc(C(=O)NC3CCOC(C)(C)C3)ccc21 +459653,Cn1nnc2c1ccc(C(=O)NC1CCOC(C)(C)C1)c2,289.1659,[M+H]+,20.0,val,Cn1nnc2cc(C(=O)NC3CCOC(C)(C)C3)ccc21 +459654,COc1c(N(C)C(=O)c2cc(C(C)C)nn2C)nccc1,289.1659,[M+H]+,20.0,val,COc1cccnc1N(C)C(=O)c1cc(C(C)C)nn1C +459655,COc1c(N(C)C(=O)c2cc(C(C)C)nn2C)nccc1,289.1659,[M+H]+,20.0,val,COc1cccnc1N(C)C(=O)c1cc(C(C)C)nn1C +459656,COc1c(N(C)C(=O)c2cc(C(C)C)nn2C)nccc1,289.1659,[M+H]+,60.0,val,COc1cccnc1N(C)C(=O)c1cc(C(C)C)nn1C +459657,COc1c(N(C)C(=O)c2cc(C(C)C)nn2C)nccc1,289.1659,[M+H]+,20.0,val,COc1cccnc1N(C)C(=O)c1cc(C(C)C)nn1C +459658,COc1c(N(C)C(=O)c2cc(C(C)C)nn2C)nccc1,289.1659,[M+H]+,45.0,val,COc1cccnc1N(C)C(=O)c1cc(C(C)C)nn1C +459659,COc1c(N(C)C(=O)c2cc(C(C)C)nn2C)nccc1,289.1659,[M+H]+,60.0,val,COc1cccnc1N(C)C(=O)c1cc(C(C)C)nn1C +459660,COc1c(N(C)C(=O)c2cc(C(C)C)nn2C)nccc1,289.1659,[M+H]+,20.0,val,COc1cccnc1N(C)C(=O)c1cc(C(C)C)nn1C +459661,COc1c(N(C)C(=O)c2cc(C(C)C)nn2C)nccc1,289.1659,[M+H]+,45.0,val,COc1cccnc1N(C)C(=O)c1cc(C(C)C)nn1C +459662,CN(C)c1ncc(C(=O)N2CCN(C3CC3)C(=O)C2)cc1,289.1659,[M+H]+,20.0,val,CN(C)c1ccc(C(=O)N2CCN(C3CC3)C(=O)C2)cn1 +459663,CN(C)c1ncc(C(=O)N2CCN(C3CC3)C(=O)C2)cc1,289.1659,[M+H]+,20.0,val,CN(C)c1ccc(C(=O)N2CCN(C3CC3)C(=O)C2)cn1 +459664,CN(C)c1ncc(C(=O)N2CCN(C3CC3)C(=O)C2)cc1,289.1659,[M+H]+,60.0,val,CN(C)c1ccc(C(=O)N2CCN(C3CC3)C(=O)C2)cn1 +459665,CN(C)c1ncc(C(=O)N2CCN(C3CC3)C(=O)C2)cc1,289.1659,[M+H]+,30.0,val,CN(C)c1ccc(C(=O)N2CCN(C3CC3)C(=O)C2)cn1 +459666,CN(C)c1ncc(C(=O)N2CCN(C3CC3)C(=O)C2)cc1,289.1659,[M+H]+,20.0,val,CN(C)c1ccc(C(=O)N2CCN(C3CC3)C(=O)C2)cn1 +459667,Cn1c(CNC(=O)CN2CCOCC2)nc2ccccc21,289.1659,[M+H]+,20.0,val,Cn1c(CNC(=O)CN2CCOCC2)nc2ccccc21 +459668,Cn1c(CNC(=O)CN2CCOCC2)nc2ccccc21,289.1659,[M+H]+,20.0,val,Cn1c(CNC(=O)CN2CCOCC2)nc2ccccc21 +459669,Cn1c(CNC(=O)CN2CCOCC2)nc2ccccc21,289.1659,[M+H]+,60.0,val,Cn1c(CNC(=O)CN2CCOCC2)nc2ccccc21 +459670,Cn1c(CNC(=O)CN2CCOCC2)nc2ccccc21,289.1659,[M+H]+,30.0,val,Cn1c(CNC(=O)CN2CCOCC2)nc2ccccc21 +459671,Cn1c(CNC(=O)CN2CCOCC2)nc2ccccc21,289.1659,[M+H]+,20.0,val,Cn1c(CNC(=O)CN2CCOCC2)nc2ccccc21 +459672,Cn1c(CNC(=O)CN2CCOCC2)nc2ccccc21,289.1659,[M+H]+,60.0,val,Cn1c(CNC(=O)CN2CCOCC2)nc2ccccc21 +459673,Cn1c(CNC(=O)CN2CCOCC2)nc2ccccc21,289.1659,[M+H]+,30.0,val,Cn1c(CNC(=O)CN2CCOCC2)nc2ccccc21 +459674,Cn1c(CNC(=O)CN2CCOCC2)nc2ccccc21,289.1659,[M+H]+,20.0,val,Cn1c(CNC(=O)CN2CCOCC2)nc2ccccc21 +459675,CCc1c(C)cc(C(=O)N(C)CCn2cccn2)c(=O)[nH]1,289.1659,[M+H]+,20.0,val,CCc1[nH]c(=O)c(C(=O)N(C)CCn2cccn2)cc1C +459676,CCc1c(C)cc(C(=O)N(C)CCn2cccn2)c(=O)[nH]1,289.1659,[M+H]+,20.0,val,CCc1[nH]c(=O)c(C(=O)N(C)CCn2cccn2)cc1C +459677,CCc1c(C)cc(C(=O)N(C)CCn2cccn2)c(=O)[nH]1,289.1659,[M+H]+,60.0,val,CCc1[nH]c(=O)c(C(=O)N(C)CCn2cccn2)cc1C +459678,CCc1c(C)cc(C(=O)N(C)CCn2cccn2)c(=O)[nH]1,289.1659,[M+H]+,30.0,val,CCc1[nH]c(=O)c(C(=O)N(C)CCn2cccn2)cc1C +459679,CCc1c(C)cc(C(=O)N(C)CCn2cccn2)c(=O)[nH]1,289.1659,[M+H]+,20.0,val,CCc1[nH]c(=O)c(C(=O)N(C)CCn2cccn2)cc1C +459680,CCc1c(C)cc(C(=O)N(C)CCn2cccn2)c(=O)[nH]1,289.1659,[M+H]+,60.0,val,CCc1[nH]c(=O)c(C(=O)N(C)CCn2cccn2)cc1C +459681,CCc1c(C)cc(C(=O)N(C)CCn2cccn2)c(=O)[nH]1,289.1659,[M+H]+,30.0,val,CCc1[nH]c(=O)c(C(=O)N(C)CCn2cccn2)cc1C +459682,CCc1c(C)cc(C(=O)N(C)CCn2cccn2)c(=O)[nH]1,289.1659,[M+H]+,20.0,val,CCc1[nH]c(=O)c(C(=O)N(C)CCn2cccn2)cc1C +459683,CC1COCCN1CCNC(=O)c1cn2ccccc2n1,289.1659,[M+H]+,20.0,val,CC1COCCN1CCNC(=O)c1cn2ccccc2n1 +459684,CC1COCCN1CCNC(=O)c1cn2ccccc2n1,289.1659,[M+H]+,20.0,val,CC1COCCN1CCNC(=O)c1cn2ccccc2n1 +459685,CC1COCCN1CCNC(=O)c1cn2ccccc2n1,289.1659,[M+H]+,60.0,val,CC1COCCN1CCNC(=O)c1cn2ccccc2n1 +459686,CC1COCCN1CCNC(=O)c1cn2ccccc2n1,289.1659,[M+H]+,30.0,val,CC1COCCN1CCNC(=O)c1cn2ccccc2n1 +459687,CC1COCCN1CCNC(=O)c1cn2ccccc2n1,289.1659,[M+H]+,20.0,val,CC1COCCN1CCNC(=O)c1cn2ccccc2n1 +459688,CC1COCCN1CCNC(=O)c1cn2ccccc2n1,289.1659,[M+H]+,60.0,val,CC1COCCN1CCNC(=O)c1cn2ccccc2n1 +459689,CC1COCCN1CCNC(=O)c1cn2ccccc2n1,289.1659,[M+H]+,30.0,val,CC1COCCN1CCNC(=O)c1cn2ccccc2n1 +459690,CC1COCCN1CCNC(=O)c1cn2ccccc2n1,289.1659,[M+H]+,20.0,val,CC1COCCN1CCNC(=O)c1cn2ccccc2n1 +459691,CNCCN(C)C(=O)c1c(-c2ccc(OC)cc2)[nH]nc1,271.15534,[M+H-H2O]+,20.0,val,CNCCN(C)C(=O)c1cn[nH]c1-c1ccc(OC)cc1 +459692,CNCCN(C)C(=O)c1c(-c2ccc(OC)cc2)[nH]nc1,271.15534,[M+H-H2O]+,20.0,val,CNCCN(C)C(=O)c1cn[nH]c1-c1ccc(OC)cc1 +459693,CNCCN(C)C(=O)c1c(-c2ccc(OC)cc2)[nH]nc1,271.15534,[M+H-H2O]+,60.0,val,CNCCN(C)C(=O)c1cn[nH]c1-c1ccc(OC)cc1 +459694,CNCCN(C)C(=O)c1c(-c2ccc(OC)cc2)[nH]nc1,271.15534,[M+H-H2O]+,20.0,val,CNCCN(C)C(=O)c1cn[nH]c1-c1ccc(OC)cc1 +459695,CNCCN(C)C(=O)c1c(-c2ccc(OC)cc2)[nH]nc1,271.15534,[M+H-H2O]+,60.0,val,CNCCN(C)C(=O)c1cn[nH]c1-c1ccc(OC)cc1 +459696,CNCCN(C)C(=O)c1c(-c2ccc(OC)cc2)[nH]nc1,289.1659,[M+H]+,20.0,val,CNCCN(C)C(=O)c1cn[nH]c1-c1ccc(OC)cc1 +459697,CNCCN(C)C(=O)c1c(-c2ccc(OC)cc2)[nH]nc1,289.1659,[M+H]+,20.0,val,CNCCN(C)C(=O)c1cn[nH]c1-c1ccc(OC)cc1 +459698,CNCCN(C)C(=O)c1c(-c2ccc(OC)cc2)[nH]nc1,289.1659,[M+H]+,30.0,val,CNCCN(C)C(=O)c1cn[nH]c1-c1ccc(OC)cc1 +459699,CNCCN(C)C(=O)c1c(-c2ccc(OC)cc2)[nH]nc1,289.1659,[M+H]+,60.0,val,CNCCN(C)C(=O)c1cn[nH]c1-c1ccc(OC)cc1 +459700,CNCCN(C)C(=O)c1c(-c2ccc(OC)cc2)[nH]nc1,289.1659,[M+H]+,15.0,val,CNCCN(C)C(=O)c1cn[nH]c1-c1ccc(OC)cc1 +459701,CNCCN(C)C(=O)c1c(-c2ccc(OC)cc2)[nH]nc1,289.1659,[M+H]+,20.0,val,CNCCN(C)C(=O)c1cn[nH]c1-c1ccc(OC)cc1 +459702,CNCCN(C)C(=O)c1c(-c2ccc(OC)cc2)[nH]nc1,289.1659,[M+H]+,60.0,val,CNCCN(C)C(=O)c1cn[nH]c1-c1ccc(OC)cc1 +459703,CNCCN(C)C(=O)c1c(-c2ccc(OC)cc2)[nH]nc1,289.1659,[M+H]+,20.0,val,CNCCN(C)C(=O)c1cn[nH]c1-c1ccc(OC)cc1 +459704,CNC(=O)NC1CN(C(=O)N[C@@H]2C[C@H]2c2ccccc2)C1,289.1659,[M+H]+,20.0,val,CNC(=O)NC1CN(C(=O)N[C@@H]2C[C@H]2c2ccccc2)C1 +459705,CNC(=O)NC1CN(C(=O)N[C@@H]2C[C@H]2c2ccccc2)C1,289.1659,[M+H]+,20.0,val,CNC(=O)NC1CN(C(=O)N[C@@H]2C[C@H]2c2ccccc2)C1 +459706,CNC(=O)NC1CN(C(=O)N[C@@H]2C[C@H]2c2ccccc2)C1,289.1659,[M+H]+,30.0,val,CNC(=O)NC1CN(C(=O)N[C@@H]2C[C@H]2c2ccccc2)C1 +459707,CNC(=O)NC1CN(C(=O)N[C@@H]2C[C@H]2c2ccccc2)C1,289.1659,[M+H]+,60.0,val,CNC(=O)NC1CN(C(=O)N[C@@H]2C[C@H]2c2ccccc2)C1 +459708,CNC(=O)NC1CN(C(=O)N[C@@H]2C[C@H]2c2ccccc2)C1,289.1659,[M+H]+,15.0,val,CNC(=O)NC1CN(C(=O)N[C@@H]2C[C@H]2c2ccccc2)C1 +459709,CNC(=O)NC1CN(C(=O)N[C@@H]2C[C@H]2c2ccccc2)C1,289.1659,[M+H]+,20.0,val,CNC(=O)NC1CN(C(=O)N[C@@H]2C[C@H]2c2ccccc2)C1 +459710,CNC(=O)NC1CN(C(=O)N[C@@H]2C[C@H]2c2ccccc2)C1,289.1659,[M+H]+,60.0,val,CNC(=O)NC1CN(C(=O)N[C@@H]2C[C@H]2c2ccccc2)C1 +459711,CNC(=O)NC1CN(C(=O)N[C@@H]2C[C@H]2c2ccccc2)C1,289.1659,[M+H]+,20.0,val,CNC(=O)NC1CN(C(=O)N[C@@H]2C[C@H]2c2ccccc2)C1 +459712,Cc1nnc2ccc(C(=O)NC3CCOC(C)(C)C3)cn12,289.1659,[M+H]+,20.0,val,Cc1nnc2ccc(C(=O)NC3CCOC(C)(C)C3)cn12 +459713,Cc1nnc2ccc(C(=O)NC3CCOC(C)(C)C3)cn12,289.1659,[M+H]+,20.0,val,Cc1nnc2ccc(C(=O)NC3CCOC(C)(C)C3)cn12 +459714,Cc1nnc2ccc(C(=O)NC3CCOC(C)(C)C3)cn12,289.1659,[M+H]+,60.0,val,Cc1nnc2ccc(C(=O)NC3CCOC(C)(C)C3)cn12 +459715,Cc1nnc2ccc(C(=O)NC3CCOC(C)(C)C3)cn12,289.1659,[M+H]+,20.0,val,Cc1nnc2ccc(C(=O)NC3CCOC(C)(C)C3)cn12 +459716,Cc1nnc2ccc(C(=O)NC3CCOC(C)(C)C3)cn12,289.1659,[M+H]+,45.0,val,Cc1nnc2ccc(C(=O)NC3CCOC(C)(C)C3)cn12 +459717,O=C1NCCN1Cc1ccccc1NC(=O)N1CCCC1,289.1659,[M+H]+,20.0,val,O=C1NCCN1Cc1ccccc1NC(=O)N1CCCC1 +459718,O=C1NCCN1Cc1ccccc1NC(=O)N1CCCC1,289.1659,[M+H]+,20.0,val,O=C1NCCN1Cc1ccccc1NC(=O)N1CCCC1 +459719,O=C1NCCN1Cc1ccccc1NC(=O)N1CCCC1,289.1659,[M+H]+,60.0,val,O=C1NCCN1Cc1ccccc1NC(=O)N1CCCC1 +459720,O=C1NCCN1Cc1ccccc1NC(=O)N1CCCC1,289.1659,[M+H]+,15.0,val,O=C1NCCN1Cc1ccccc1NC(=O)N1CCCC1 +459721,O=C1NCCN1Cc1ccccc1NC(=O)N1CCCC1,289.1659,[M+H]+,20.0,val,O=C1NCCN1Cc1ccccc1NC(=O)N1CCCC1 +459722,CC[C@@H](C)[C@@H](CO)NC(=O)c1cc(-c2ccccn2)n[nH]1,287.15135,[M-H]-,20.0,val,CC[C@@H](C)[C@@H](CO)NC(=O)c1cc(-c2ccccn2)n[nH]1 +459723,CC[C@@H](C)[C@@H](CO)NC(=O)c1cc(-c2ccccn2)n[nH]1,287.15135,[M-H]-,20.0,val,CC[C@@H](C)[C@@H](CO)NC(=O)c1cc(-c2ccccn2)n[nH]1 +459724,CC[C@@H](C)[C@@H](CO)NC(=O)c1cc(-c2ccccn2)n[nH]1,287.15135,[M-H]-,60.0,val,CC[C@@H](C)[C@@H](CO)NC(=O)c1cc(-c2ccccn2)n[nH]1 +459725,CC[C@@H](C)[C@@H](CO)NC(=O)c1cc(-c2ccccn2)n[nH]1,287.15135,[M-H]-,30.0,val,CC[C@@H](C)[C@@H](CO)NC(=O)c1cc(-c2ccccn2)n[nH]1 +459726,CC[C@@H](C)[C@@H](CO)NC(=O)c1cc(-c2ccccn2)n[nH]1,287.15135,[M-H]-,20.0,val,CC[C@@H](C)[C@@H](CO)NC(=O)c1cc(-c2ccccn2)n[nH]1 +459727,CC[C@@H](C)[C@@H](CO)NC(=O)c1cc(-c2ccccn2)n[nH]1,289.1659,[M+H]+,20.0,val,CC[C@@H](C)[C@@H](CO)NC(=O)c1cc(-c2ccccn2)n[nH]1 +459728,CC[C@@H](C)[C@@H](CO)NC(=O)c1cc(-c2ccccn2)n[nH]1,289.1659,[M+H]+,20.0,val,CC[C@@H](C)[C@@H](CO)NC(=O)c1cc(-c2ccccn2)n[nH]1 +459729,CC[C@@H](C)[C@@H](CO)NC(=O)c1cc(-c2ccccn2)n[nH]1,289.1659,[M+H]+,60.0,val,CC[C@@H](C)[C@@H](CO)NC(=O)c1cc(-c2ccccn2)n[nH]1 +459730,CC[C@@H](C)[C@@H](CO)NC(=O)c1cc(-c2ccccn2)n[nH]1,289.1659,[M+H]+,30.0,val,CC[C@@H](C)[C@@H](CO)NC(=O)c1cc(-c2ccccn2)n[nH]1 +459731,CC[C@@H](C)[C@@H](CO)NC(=O)c1cc(-c2ccccn2)n[nH]1,289.1659,[M+H]+,20.0,val,CC[C@@H](C)[C@@H](CO)NC(=O)c1cc(-c2ccccn2)n[nH]1 +459732,CC[C@@H](C)[C@@H](CO)NC(=O)c1cc(-c2ccccn2)n[nH]1,289.1659,[M+H]+,60.0,val,CC[C@@H](C)[C@@H](CO)NC(=O)c1cc(-c2ccccn2)n[nH]1 +459733,CC[C@@H](C)[C@@H](CO)NC(=O)c1cc(-c2ccccn2)n[nH]1,289.1659,[M+H]+,30.0,val,CC[C@@H](C)[C@@H](CO)NC(=O)c1cc(-c2ccccn2)n[nH]1 +459734,CC[C@@H](C)[C@@H](CO)NC(=O)c1cc(-c2ccccn2)n[nH]1,289.1659,[M+H]+,20.0,val,CC[C@@H](C)[C@@H](CO)NC(=O)c1cc(-c2ccccn2)n[nH]1 +459735,Cc1cc(C(=O)N2CCN(c3nccn3C)CC2)c(C)o1,289.1659,[M+H]+,20.0,val,Cc1cc(C(=O)N2CCN(c3nccn3C)CC2)c(C)o1 +459736,Cc1cc(C(=O)N2CCN(c3nccn3C)CC2)c(C)o1,289.1659,[M+H]+,20.0,val,Cc1cc(C(=O)N2CCN(c3nccn3C)CC2)c(C)o1 +459737,Cc1cc(C(=O)N2CCN(c3nccn3C)CC2)c(C)o1,289.1659,[M+H]+,60.0,val,Cc1cc(C(=O)N2CCN(c3nccn3C)CC2)c(C)o1 +459738,Cc1cc(C(=O)N2CCN(c3nccn3C)CC2)c(C)o1,289.1659,[M+H]+,30.0,val,Cc1cc(C(=O)N2CCN(c3nccn3C)CC2)c(C)o1 +459739,Cc1cc(C(=O)N2CCN(c3nccn3C)CC2)c(C)o1,289.1659,[M+H]+,20.0,val,Cc1cc(C(=O)N2CCN(c3nccn3C)CC2)c(C)o1 +459740,Cc1cc(C(=O)N2CCN(c3nccn3C)CC2)c(C)o1,289.1659,[M+H]+,30.0,val,Cc1cc(C(=O)N2CCN(c3nccn3C)CC2)c(C)o1 +459741,Cc1cc(C(=O)N2CCN(c3nccn3C)CC2)c(C)o1,289.1659,[M+H]+,60.0,val,Cc1cc(C(=O)N2CCN(c3nccn3C)CC2)c(C)o1 +459742,Cc1cc(C(=O)N2CCN(c3nccn3C)CC2)c(C)o1,289.1659,[M+H]+,20.0,val,Cc1cc(C(=O)N2CCN(c3nccn3C)CC2)c(C)o1 +459743,Cn1cnc2c(N3CCOC(C(=O)N4CCOCC4)C3)ncnc21,333.16697,[M+H]+,20.0,val,Cn1cnc2c(N3CCOC(C(=O)N4CCOCC4)C3)ncnc21 +459744,Cn1cnc2c(N3CCOC(C(=O)N4CCOCC4)C3)ncnc21,333.16697,[M+H]+,20.0,val,Cn1cnc2c(N3CCOC(C(=O)N4CCOCC4)C3)ncnc21 +459745,Cn1cnc2c(N3CCOC(C(=O)N4CCOCC4)C3)ncnc21,333.16697,[M+H]+,60.0,val,Cn1cnc2c(N3CCOC(C(=O)N4CCOCC4)C3)ncnc21 +459746,Cn1cnc2c(N3CCOC(C(=O)N4CCOCC4)C3)ncnc21,333.16697,[M+H]+,30.0,val,Cn1cnc2c(N3CCOC(C(=O)N4CCOCC4)C3)ncnc21 +459747,Cn1cnc2c(N3CCOC(C(=O)N4CCOCC4)C3)ncnc21,333.16697,[M+H]+,20.0,val,Cn1cnc2c(N3CCOC(C(=O)N4CCOCC4)C3)ncnc21 +459748,Cn1cnc2c(N3CCOC(C(=O)N4CCOCC4)C3)ncnc21,333.16697,[M+H]+,45.0,val,Cn1cnc2c(N3CCOC(C(=O)N4CCOCC4)C3)ncnc21 +459749,Cn1cnc2c(N3CCOC(C(=O)N4CCOCC4)C3)ncnc21,333.16697,[M+H]+,60.0,val,Cn1cnc2c(N3CCOC(C(=O)N4CCOCC4)C3)ncnc21 +459750,Cn1cnc2c(N3CCOC(C(=O)N4CCOCC4)C3)ncnc21,333.16697,[M+H]+,20.0,val,Cn1cnc2c(N3CCOC(C(=O)N4CCOCC4)C3)ncnc21 +459751,C=C1C(=O)O[C@@]23[C@H]1CC[C@@H](C)[C@@H]2CC[C@@]1(C)O[C@@H]31,231.13796,[M+H-H2O]+,20.0,val,C=C1C(=O)O[C@@]23[C@H]1CC[C@@H](C)[C@@H]2CC[C@@]1(C)O[C@@H]31 +459752,C=C1C(=O)O[C@@]23[C@H]1CC[C@@H](C)[C@@H]2CC[C@@]1(C)O[C@@H]31,231.13796,[M+H-H2O]+,20.0,val,C=C1C(=O)O[C@@]23[C@H]1CC[C@@H](C)[C@@H]2CC[C@@]1(C)O[C@@H]31 +459753,C=C1C(=O)O[C@@]23[C@H]1CC[C@@H](C)[C@@H]2CC[C@@]1(C)O[C@@H]31,231.13796,[M+H-H2O]+,60.0,val,C=C1C(=O)O[C@@]23[C@H]1CC[C@@H](C)[C@@H]2CC[C@@]1(C)O[C@@H]31 +459754,C=C1C(=O)O[C@@]23[C@H]1CC[C@@H](C)[C@@H]2CC[C@@]1(C)O[C@@H]31,231.13796,[M+H-H2O]+,30.0,val,C=C1C(=O)O[C@@]23[C@H]1CC[C@@H](C)[C@@H]2CC[C@@]1(C)O[C@@H]31 +459755,C=C1C(=O)O[C@@]23[C@H]1CC[C@@H](C)[C@@H]2CC[C@@]1(C)O[C@@H]31,231.13796,[M+H-H2O]+,20.0,val,C=C1C(=O)O[C@@]23[C@H]1CC[C@@H](C)[C@@H]2CC[C@@]1(C)O[C@@H]31 +459756,C=C1C(=O)O[C@@]23[C@H]1CC[C@@H](C)[C@@H]2CC[C@@]1(C)O[C@@H]31,249.14852,[M+H]+,20.0,val,C=C1C(=O)O[C@@]23[C@H]1CC[C@@H](C)[C@@H]2CC[C@@]1(C)O[C@@H]31 +459757,C=C1C(=O)O[C@@]23[C@H]1CC[C@@H](C)[C@@H]2CC[C@@]1(C)O[C@@H]31,249.14852,[M+H]+,20.0,val,C=C1C(=O)O[C@@]23[C@H]1CC[C@@H](C)[C@@H]2CC[C@@]1(C)O[C@@H]31 +459758,C=C1C(=O)O[C@@]23[C@H]1CC[C@@H](C)[C@@H]2CC[C@@]1(C)O[C@@H]31,249.14852,[M+H]+,60.0,val,C=C1C(=O)O[C@@]23[C@H]1CC[C@@H](C)[C@@H]2CC[C@@]1(C)O[C@@H]31 +459759,C=C1C(=O)O[C@@]23[C@H]1CC[C@@H](C)[C@@H]2CC[C@@]1(C)O[C@@H]31,249.14852,[M+H]+,15.0,val,C=C1C(=O)O[C@@]23[C@H]1CC[C@@H](C)[C@@H]2CC[C@@]1(C)O[C@@H]31 +459760,C=C1C(=O)O[C@@]23[C@H]1CC[C@@H](C)[C@@H]2CC[C@@]1(C)O[C@@H]31,249.14852,[M+H]+,20.0,val,C=C1C(=O)O[C@@]23[C@H]1CC[C@@H](C)[C@@H]2CC[C@@]1(C)O[C@@H]31 +459761,C=C1C(=O)O[C@@]23[C@H]1CC[C@@H](C)[C@@H]2CC[C@@]1(C)O[C@@H]31,266.17507,[M+NH4]+,20.0,val,C=C1C(=O)O[C@@]23[C@H]1CC[C@@H](C)[C@@H]2CC[C@@]1(C)O[C@@H]31 +459762,C=C1C(=O)O[C@@]23[C@H]1CC[C@@H](C)[C@@H]2CC[C@@]1(C)O[C@@H]31,266.17507,[M+NH4]+,20.0,val,C=C1C(=O)O[C@@]23[C@H]1CC[C@@H](C)[C@@H]2CC[C@@]1(C)O[C@@H]31 +459763,C=C1C(=O)O[C@@]23[C@H]1CC[C@@H](C)[C@@H]2CC[C@@]1(C)O[C@@H]31,266.17507,[M+NH4]+,60.0,val,C=C1C(=O)O[C@@]23[C@H]1CC[C@@H](C)[C@@H]2CC[C@@]1(C)O[C@@H]31 +459764,C=C1C(=O)O[C@@]23[C@H]1CC[C@@H](C)[C@@H]2CC[C@@]1(C)O[C@@H]31,266.17507,[M+NH4]+,15.0,val,C=C1C(=O)O[C@@]23[C@H]1CC[C@@H](C)[C@@H]2CC[C@@]1(C)O[C@@H]31 +459765,C=C1C(=O)O[C@@]23[C@H]1CC[C@@H](C)[C@@H]2CC[C@@]1(C)O[C@@H]31,266.17507,[M+NH4]+,20.0,val,C=C1C(=O)O[C@@]23[C@H]1CC[C@@H](C)[C@@H]2CC[C@@]1(C)O[C@@H]31 +459766,C=C1C(=O)O[C@@]23[C@H]1CC[C@@H](C)[C@@H]2CC[C@@]1(C)O[C@@H]31,271.13046,[M+Na]+,20.0,val,C=C1C(=O)O[C@@]23[C@H]1CC[C@@H](C)[C@@H]2CC[C@@]1(C)O[C@@H]31 +459767,C=C1C(=O)O[C@@]23[C@H]1CC[C@@H](C)[C@@H]2CC[C@@]1(C)O[C@@H]31,271.13046,[M+Na]+,60.0,val,C=C1C(=O)O[C@@]23[C@H]1CC[C@@H](C)[C@@H]2CC[C@@]1(C)O[C@@H]31 +459768,C=C1C(=O)O[C@@]23[C@H]1CC[C@@H](C)[C@@H]2CC[C@@]1(C)O[C@@H]31,271.13046,[M+Na]+,30.0,val,C=C1C(=O)O[C@@]23[C@H]1CC[C@@H](C)[C@@H]2CC[C@@]1(C)O[C@@H]31 +459769,C=C1C(=O)O[C@@]23[C@H]1CC[C@@H](C)[C@@H]2CC[C@@]1(C)O[C@@H]31,271.13046,[M+Na]+,20.0,val,C=C1C(=O)O[C@@]23[C@H]1CC[C@@H](C)[C@@H]2CC[C@@]1(C)O[C@@H]31 +459770,C/C=C/CCc1cc(O)c2c(c1)OC(C)C2CO,247.13397,[M-H]-,30.0,val,C/C=C/CCc1cc(O)c2c(c1)OC(C)C2CO +459771,C/C=C/CCc1cc(O)c2c(c1)OC(C)C2CO,247.13397,[M-H]-,30.0,val,C/C=C/CCc1cc(O)c2c(c1)OC(C)C2CO +459772,C/C=C/CCc1cc(O)c2c(c1)OC(C)C2CO,247.13397,[M-H]-,20.0,val,C/C=C/CCc1cc(O)c2c(c1)OC(C)C2CO +459773,C/C=C/CCc1cc(O)c2c(c1)OC(C)C2CO,247.13397,[M-H]-,30.0,val,C/C=C/CCc1cc(O)c2c(c1)OC(C)C2CO +459774,C=C(C(=O)O)[C@@H]1CC[C@H](C)[C@@H]2CC(=O)C(C)=C2C1,247.13397,[M-H]-,20.0,val,C=C(C(=O)O)[C@@H]1CC[C@H](C)[C@@H]2CC(=O)C(C)=C2C1 +459775,C=C(C(=O)O)[C@@H]1CC[C@H](C)[C@@H]2CC(=O)C(C)=C2C1,247.13397,[M-H]-,20.0,val,C=C(C(=O)O)[C@@H]1CC[C@H](C)[C@@H]2CC(=O)C(C)=C2C1 +459776,C=C(C(=O)O)[C@@H]1CC[C@H](C)[C@@H]2CC(=O)C(C)=C2C1,247.13397,[M-H]-,60.0,val,C=C(C(=O)O)[C@@H]1CC[C@H](C)[C@@H]2CC(=O)C(C)=C2C1 +459777,C=C(C(=O)O)[C@@H]1CC[C@H](C)[C@@H]2CC(=O)C(C)=C2C1,247.13397,[M-H]-,30.0,val,C=C(C(=O)O)[C@@H]1CC[C@H](C)[C@@H]2CC(=O)C(C)=C2C1 +459778,C=C(C(=O)O)[C@@H]1CC[C@H](C)[C@@H]2CC(=O)C(C)=C2C1,247.13397,[M-H]-,20.0,val,C=C(C(=O)O)[C@@H]1CC[C@H](C)[C@@H]2CC(=O)C(C)=C2C1 +459779,C=C(C(=O)O)[C@@H]1CC[C@H](C)[C@@H]2CC(=O)C(C)=C2C1,249.14852,[M+H]+,20.0,val,C=C(C(=O)O)[C@@H]1CC[C@H](C)[C@@H]2CC(=O)C(C)=C2C1 +459780,C=C(C(=O)O)[C@@H]1CC[C@H](C)[C@@H]2CC(=O)C(C)=C2C1,249.14852,[M+H]+,20.0,val,C=C(C(=O)O)[C@@H]1CC[C@H](C)[C@@H]2CC(=O)C(C)=C2C1 +459781,C=C(C(=O)O)[C@@H]1CC[C@H](C)[C@@H]2CC(=O)C(C)=C2C1,249.14852,[M+H]+,60.0,val,C=C(C(=O)O)[C@@H]1CC[C@H](C)[C@@H]2CC(=O)C(C)=C2C1 +459782,C=C(C(=O)O)[C@@H]1CC[C@H](C)[C@@H]2CC(=O)C(C)=C2C1,249.14852,[M+H]+,30.0,val,C=C(C(=O)O)[C@@H]1CC[C@H](C)[C@@H]2CC(=O)C(C)=C2C1 +459783,C=C(C(=O)O)[C@@H]1CC[C@H](C)[C@@H]2CC(=O)C(C)=C2C1,249.14852,[M+H]+,20.0,val,C=C(C(=O)O)[C@@H]1CC[C@H](C)[C@@H]2CC(=O)C(C)=C2C1 +459784,C=C(C(=O)O)[C@@H]1CC[C@H](C)[C@@H]2CC(=O)C(C)=C2C1,249.14852,[M+H]+,60.0,val,C=C(C(=O)O)[C@@H]1CC[C@H](C)[C@@H]2CC(=O)C(C)=C2C1 +459785,C=C(C(=O)O)[C@@H]1CC[C@H](C)[C@@H]2CC(=O)C(C)=C2C1,249.14852,[M+H]+,30.0,val,C=C(C(=O)O)[C@@H]1CC[C@H](C)[C@@H]2CC(=O)C(C)=C2C1 +459786,C=C(C(=O)O)[C@@H]1CC[C@H](C)[C@@H]2CC(=O)C(C)=C2C1,249.14852,[M+H]+,20.0,val,C=C(C(=O)O)[C@@H]1CC[C@H](C)[C@@H]2CC(=O)C(C)=C2C1 +459787,C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@]1(CCC(=O)O1)C2(C)O,279.1238,[M-H]-,20.0,val,C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@]1(CCC(=O)O1)C2(C)O +459788,C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@]1(CCC(=O)O1)C2(C)O,279.1238,[M-H]-,20.0,val,C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@]1(CCC(=O)O1)C2(C)O +459789,C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@]1(CCC(=O)O1)C2(C)O,279.1238,[M-H]-,60.0,val,C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@]1(CCC(=O)O1)C2(C)O +459790,C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@]1(CCC(=O)O1)C2(C)O,279.1238,[M-H]-,30.0,val,C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@]1(CCC(=O)O1)C2(C)O +459791,C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@]1(CCC(=O)O1)C2(C)O,279.1238,[M-H]-,20.0,val,C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@]1(CCC(=O)O1)C2(C)O +459792,CC1(C)C(=O)CCC2(C)C1C(O)C=C1COC(=O)C12O,325.12928,[M+FA]-,20.0,val,CC1(C)C(=O)CCC2(C)C1C(O)C=C1COC(=O)C12O +459793,CC1(C)C(=O)CCC2(C)C1C(O)C=C1COC(=O)C12O,325.12928,[M+FA]-,20.0,val,CC1(C)C(=O)CCC2(C)C1C(O)C=C1COC(=O)C12O +459794,CC1(C)C(=O)CCC2(C)C1C(O)C=C1COC(=O)C12O,325.12928,[M+FA]-,60.0,val,CC1(C)C(=O)CCC2(C)C1C(O)C=C1COC(=O)C12O +459795,CC1(C)C(=O)CCC2(C)C1C(O)C=C1COC(=O)C12O,325.12928,[M+FA]-,15.0,val,CC1(C)C(=O)CCC2(C)C1C(O)C=C1COC(=O)C12O +459796,CC1(C)C(=O)CCC2(C)C1C(O)C=C1COC(=O)C12O,325.12928,[M+FA]-,20.0,val,CC1(C)C(=O)CCC2(C)C1C(O)C=C1COC(=O)C12O +459797,CC1(C)C(=O)CCC2(C)C1C(O)C=C1COC(=O)C12O,325.12928,[M+FA]-,60.0,val,CC1(C)C(=O)CCC2(C)C1C(O)C=C1COC(=O)C12O +459798,CC1(C)C(=O)CCC2(C)C1C(O)C=C1COC(=O)C12O,325.12928,[M+FA]-,15.0,val,CC1(C)C(=O)CCC2(C)C1C(O)C=C1COC(=O)C12O +459799,CC1(C)C(=O)CCC2(C)C1C(O)C=C1COC(=O)C12O,325.12928,[M+FA]-,20.0,val,CC1(C)C(=O)CCC2(C)C1C(O)C=C1COC(=O)C12O +459800,C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@]1(CCC(=O)O1)C2(C)O,279.1238,[M-H]-,30.0,val,C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@]1(CCC(=O)O1)C2(C)O +459801,C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@]1(CCC(=O)O1)C2(C)O,279.1238,[M-H]-,30.0,val,C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@]1(CCC(=O)O1)C2(C)O +459802,C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@]1(CCC(=O)O1)C2(C)O,279.1238,[M-H]-,20.0,val,C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@]1(CCC(=O)O1)C2(C)O +459803,C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@]1(CCC(=O)O1)C2(C)O,279.1238,[M-H]-,60.0,val,C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@]1(CCC(=O)O1)C2(C)O +459804,C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@]1(CCC(=O)O1)C2(C)O,279.1238,[M-H]-,30.0,val,C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@]1(CCC(=O)O1)C2(C)O +459805,C=C1C(=O)O[C@@H]2[C@H]1CCC(C)=C(CCC(=O)O)[C@@]2(C)O,279.1238,[M-H]-,30.0,val,C=C1C(=O)O[C@@H]2[C@H]1CCC(C)=C(CCC(=O)O)[C@@]2(C)O +459806,C=C1C(=O)O[C@@H]2[C@H]1CCC(C)=C(CCC(=O)O)[C@@]2(C)O,279.1238,[M-H]-,30.0,val,C=C1C(=O)O[C@@H]2[C@H]1CCC(C)=C(CCC(=O)O)[C@@]2(C)O +459807,C=C1C(=O)O[C@@H]2[C@H]1CCC(C)=C(CCC(=O)O)[C@@]2(C)O,279.1238,[M-H]-,20.0,val,C=C1C(=O)O[C@@H]2[C@H]1CCC(C)=C(CCC(=O)O)[C@@]2(C)O +459808,C=C1C(=O)O[C@@H]2[C@H]1CCC(C)=C(CCC(=O)O)[C@@]2(C)O,279.1238,[M-H]-,60.0,val,C=C1C(=O)O[C@@H]2[C@H]1CCC(C)=C(CCC(=O)O)[C@@]2(C)O +459809,C=C1C(=O)O[C@@H]2[C@H]1CCC(C)=C(CCC(=O)O)[C@@]2(C)O,279.1238,[M-H]-,30.0,val,C=C1C(=O)O[C@@H]2[C@H]1CCC(C)=C(CCC(=O)O)[C@@]2(C)O +459810,CC1=C2C[C@H]3O[C@@]3(C)CCC3O[C@@]3(C)C[C@@]2(O)OC1=O,279.1238,[M-H]-,20.0,val,CC1=C2C[C@H]3O[C@@]3(C)CCC3O[C@@]3(C)C[C@@]2(O)OC1=O +459811,CC1=C2C[C@H]3O[C@@]3(C)CCC3O[C@@]3(C)C[C@@]2(O)OC1=O,279.1238,[M-H]-,20.0,val,CC1=C2C[C@H]3O[C@@]3(C)CCC3O[C@@]3(C)C[C@@]2(O)OC1=O +459812,CC1=C2C[C@H]3O[C@@]3(C)CCC3O[C@@]3(C)C[C@@]2(O)OC1=O,279.1238,[M-H]-,60.0,val,CC1=C2C[C@H]3O[C@@]3(C)CCC3O[C@@]3(C)C[C@@]2(O)OC1=O +459813,CC1=C2C[C@H]3O[C@@]3(C)CCC3O[C@@]3(C)C[C@@]2(O)OC1=O,279.1238,[M-H]-,15.0,val,CC1=C2C[C@H]3O[C@@]3(C)CCC3O[C@@]3(C)C[C@@]2(O)OC1=O +459814,CC1=C2C[C@H]3O[C@@]3(C)CCC3O[C@@]3(C)C[C@@]2(O)OC1=O,279.1238,[M-H]-,20.0,val,CC1=C2C[C@H]3O[C@@]3(C)CCC3O[C@@]3(C)C[C@@]2(O)OC1=O +459815,C=C1C(=O)OC2C1C(O)CC1(C)C(O)CCC(C=O)C21,325.12928,[M+FA]-,20.0,val,C=C1C(=O)OC2C1C(O)CC1(C)C(O)CCC(C=O)C21 +459816,C=C1C(=O)OC2C1C(O)CC1(C)C(O)CCC(C=O)C21,325.12928,[M+FA]-,60.0,val,C=C1C(=O)OC2C1C(O)CC1(C)C(O)CCC(C=O)C21 +459817,C=C1C(=O)OC2C1C(O)CC1(C)C(O)CCC(C=O)C21,325.12928,[M+FA]-,15.0,val,C=C1C(=O)OC2C1C(O)CC1(C)C(O)CCC(C=O)C21 +459818,C=C1C(=O)OC2C1C(O)CC1(C)C(O)CCC(C=O)C21,325.12928,[M+FA]-,20.0,val,C=C1C(=O)OC2C1C(O)CC1(C)C(O)CCC(C=O)C21 +459819,C=C1C(=O)OC2C1C(O)CC1(C)C(O)CCC(C=O)C21,298.1649,[M+NH4]+,20.0,val,C=C1C(=O)OC2C1C(O)CC1(C)C(O)CCC(C=O)C21 +459820,C=C1C(=O)OC2C1C(O)CC1(C)C(O)CCC(C=O)C21,298.1649,[M+NH4]+,20.0,val,C=C1C(=O)OC2C1C(O)CC1(C)C(O)CCC(C=O)C21 +459821,C=C1C(=O)OC2C1C(O)CC1(C)C(O)CCC(C=O)C21,298.1649,[M+NH4]+,60.0,val,C=C1C(=O)OC2C1C(O)CC1(C)C(O)CCC(C=O)C21 +459822,C=C1C(=O)OC2C1C(O)CC1(C)C(O)CCC(C=O)C21,298.1649,[M+NH4]+,15.0,val,C=C1C(=O)OC2C1C(O)CC1(C)C(O)CCC(C=O)C21 +459823,C=C1C(=O)OC2C1C(O)CC1(C)C(O)CCC(C=O)C21,298.1649,[M+NH4]+,20.0,val,C=C1C(=O)OC2C1C(O)CC1(C)C(O)CCC(C=O)C21 +459824,C=C(CO)C12OC1C1(C)C(=CC2=O)C(O)C(O)CC1C,263.12779,[M+H-H2O]+,20.0,val,C=C(CO)C12OC1C1(C)C(=CC2=O)C(O)C(O)CC1C +459825,C=C(CO)C12OC1C1(C)C(=CC2=O)C(O)C(O)CC1C,263.12779,[M+H-H2O]+,20.0,val,C=C(CO)C12OC1C1(C)C(=CC2=O)C(O)C(O)CC1C +459826,C=C(CO)C12OC1C1(C)C(=CC2=O)C(O)C(O)CC1C,263.12779,[M+H-H2O]+,30.0,val,C=C(CO)C12OC1C1(C)C(=CC2=O)C(O)C(O)CC1C +459827,C=C(CO)C12OC1C1(C)C(=CC2=O)C(O)C(O)CC1C,263.12779,[M+H-H2O]+,20.0,val,C=C(CO)C12OC1C1(C)C(=CC2=O)C(O)C(O)CC1C +459828,C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@]1(CCC(=O)O1)C2(C)O,245.11723,[M+H-2H2O]+,20.0,val,C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@]1(CCC(=O)O1)C2(C)O +459829,C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@]1(CCC(=O)O1)C2(C)O,245.11723,[M+H-2H2O]+,20.0,val,C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@]1(CCC(=O)O1)C2(C)O +459830,C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@]1(CCC(=O)O1)C2(C)O,245.11723,[M+H-2H2O]+,60.0,val,C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@]1(CCC(=O)O1)C2(C)O +459831,C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@]1(CCC(=O)O1)C2(C)O,245.11723,[M+H-2H2O]+,30.0,val,C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@]1(CCC(=O)O1)C2(C)O +459832,C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@]1(CCC(=O)O1)C2(C)O,245.11723,[M+H-2H2O]+,20.0,val,C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@]1(CCC(=O)O1)C2(C)O +459833,C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@]1(CCC(=O)O1)C2(C)O,298.1649,[M+NH4]+,20.0,val,C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@]1(CCC(=O)O1)C2(C)O +459834,C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@]1(CCC(=O)O1)C2(C)O,298.1649,[M+NH4]+,20.0,val,C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@]1(CCC(=O)O1)C2(C)O +459835,C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@]1(CCC(=O)O1)C2(C)O,298.1649,[M+NH4]+,60.0,val,C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@]1(CCC(=O)O1)C2(C)O +459836,C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@]1(CCC(=O)O1)C2(C)O,298.1649,[M+NH4]+,15.0,val,C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@]1(CCC(=O)O1)C2(C)O +459837,C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@]1(CCC(=O)O1)C2(C)O,298.1649,[M+NH4]+,20.0,val,C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@]1(CCC(=O)O1)C2(C)O +459838,C=C1C(=O)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3,245.11723,[M+H-2H2O]+,20.0,val,C=C1C(=O)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3 +459839,C=C1C(=O)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3,245.11723,[M+H-2H2O]+,20.0,val,C=C1C(=O)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3 +459840,C=C1C(=O)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3,245.11723,[M+H-2H2O]+,60.0,val,C=C1C(=O)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3 +459841,C=C1C(=O)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3,245.11723,[M+H-2H2O]+,30.0,val,C=C1C(=O)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3 +459842,C=C1C(=O)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3,245.11723,[M+H-2H2O]+,20.0,val,C=C1C(=O)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3 +459843,C=C1C(=O)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3,263.12779,[M+H-H2O]+,20.0,val,C=C1C(=O)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3 +459844,C=C1C(=O)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3,263.12779,[M+H-H2O]+,20.0,val,C=C1C(=O)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3 +459845,C=C1C(=O)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3,263.12779,[M+H-H2O]+,60.0,val,C=C1C(=O)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3 +459846,C=C1C(=O)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3,263.12779,[M+H-H2O]+,15.0,val,C=C1C(=O)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3 +459847,C=C1C(=O)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3,263.12779,[M+H-H2O]+,20.0,val,C=C1C(=O)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3 +459848,C=C1C(=O)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3,281.13835,[M+H]+,20.0,val,C=C1C(=O)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3 +459849,C=C1C(=O)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3,281.13835,[M+H]+,20.0,val,C=C1C(=O)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3 +459850,C=C1C(=O)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3,281.13835,[M+H]+,60.0,val,C=C1C(=O)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3 +459851,C=C1C(=O)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3,281.13835,[M+H]+,15.0,val,C=C1C(=O)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3 +459852,C=C1C(=O)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3,281.13835,[M+H]+,20.0,val,C=C1C(=O)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3 +459853,C=C1C(=O)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3,298.1649,[M+NH4]+,20.0,val,C=C1C(=O)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3 +459854,C=C1C(=O)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3,298.1649,[M+NH4]+,20.0,val,C=C1C(=O)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3 +459855,C=C1C(=O)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3,298.1649,[M+NH4]+,60.0,val,C=C1C(=O)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3 +459856,C=C1C(=O)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3,298.1649,[M+NH4]+,15.0,val,C=C1C(=O)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3 +459857,C=C1C(=O)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3,298.1649,[M+NH4]+,20.0,val,C=C1C(=O)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3 +459858,C=C1C(=O)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3,303.12029,[M+Na]+,20.0,val,C=C1C(=O)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3 +459859,C=C1C(=O)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3,303.12029,[M+Na]+,20.0,val,C=C1C(=O)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3 +459860,C=C1C(=O)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3,303.12029,[M+Na]+,60.0,val,C=C1C(=O)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3 +459861,C=C1C(=O)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3,303.12029,[M+Na]+,30.0,val,C=C1C(=O)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3 +459862,C=C1C(=O)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3,303.12029,[M+Na]+,20.0,val,C=C1C(=O)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3 +459863,O=C(CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(O)cc1,327.10854,[M-H]-,20.0,val,O=C(CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(O)cc1 +459864,O=C(CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(O)cc1,327.10854,[M-H]-,20.0,val,O=C(CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(O)cc1 +459865,O=C(CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(O)cc1,327.10854,[M-H]-,60.0,val,O=C(CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(O)cc1 +459866,O=C(CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(O)cc1,327.10854,[M-H]-,15.0,val,O=C(CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(O)cc1 +459867,O=C(CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(O)cc1,327.10854,[M-H]-,20.0,val,O=C(CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(O)cc1 +459868,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc(C(C)=O)c1,373.11402,[M+FA]-,20.0,val,COc1cc(C(C)=O)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +459869,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc(C(C)=O)c1,373.11402,[M+FA]-,20.0,val,COc1cc(C(C)=O)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +459870,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc(C(C)=O)c1,373.11402,[M+FA]-,60.0,val,COc1cc(C(C)=O)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +459871,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc(C(C)=O)c1,373.11402,[M+FA]-,15.0,val,COc1cc(C(C)=O)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +459872,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc(C(C)=O)c1,373.11402,[M+FA]-,20.0,val,COc1cc(C(C)=O)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +459873,CC(=O)c1c(O)cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1C,327.10854,[M-H]-,20.0,val,CC(=O)c1c(C)cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1O +459874,CC(=O)c1c(O)cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1C,327.10854,[M-H]-,20.0,val,CC(=O)c1c(C)cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1O +459875,CC(=O)c1c(O)cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1C,327.10854,[M-H]-,60.0,val,CC(=O)c1c(C)cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1O +459876,CC(=O)c1c(O)cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1C,327.10854,[M-H]-,30.0,val,CC(=O)c1c(C)cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1O +459877,CC(=O)c1c(O)cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1C,327.10854,[M-H]-,20.0,val,CC(=O)c1c(C)cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1O +459878,CC(=O)c1c(O)cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1C,373.11402,[M+FA]-,20.0,val,CC(=O)c1c(C)cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1O +459879,CC(=O)c1c(O)cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1C,373.11402,[M+FA]-,20.0,val,CC(=O)c1c(C)cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1O +459880,CC(=O)c1c(O)cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1C,373.11402,[M+FA]-,60.0,val,CC(=O)c1c(C)cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1O +459881,CC(=O)c1c(O)cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1C,373.11402,[M+FA]-,15.0,val,CC(=O)c1c(C)cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1O +459882,CC(=O)c1c(O)cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1C,373.11402,[M+FA]-,20.0,val,CC(=O)c1c(C)cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1O +459883,O=C(CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(O)cc1,329.12309,[M+H]+,20.0,val,O=C(CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(O)cc1 +459884,O=C(CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(O)cc1,329.12309,[M+H]+,20.0,val,O=C(CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(O)cc1 +459885,O=C(CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(O)cc1,329.12309,[M+H]+,60.0,val,O=C(CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(O)cc1 +459886,O=C(CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(O)cc1,329.12309,[M+H]+,15.0,val,O=C(CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(O)cc1 +459887,O=C(CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(O)cc1,329.12309,[M+H]+,20.0,val,O=C(CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(O)cc1 +459888,O=C(CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(O)cc1,346.14964,[M+NH4]+,20.0,val,O=C(CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(O)cc1 +459889,O=C(CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(O)cc1,346.14964,[M+NH4]+,20.0,val,O=C(CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(O)cc1 +459890,O=C(CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(O)cc1,346.14964,[M+NH4]+,60.0,val,O=C(CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(O)cc1 +459891,O=C(CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(O)cc1,346.14964,[M+NH4]+,15.0,val,O=C(CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(O)cc1 +459892,O=C(CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(O)cc1,346.14964,[M+NH4]+,20.0,val,O=C(CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(O)cc1 +459893,Brc1cnccc1OC1CCN(CC2CCCCO2)C1,339.07136,[M-H]-,20.0,val,Brc1cnccc1OC1CCN(CC2CCCCO2)C1 +459894,Brc1cnccc1OC1CCN(CC2CCCCO2)C1,339.07136,[M-H]-,20.0,val,Brc1cnccc1OC1CCN(CC2CCCCO2)C1 +459895,Brc1cnccc1OC1CCN(CC2CCCCO2)C1,339.07136,[M-H]-,60.0,val,Brc1cnccc1OC1CCN(CC2CCCCO2)C1 +459896,Brc1cnccc1OC1CCN(CC2CCCCO2)C1,339.07136,[M-H]-,15.0,val,Brc1cnccc1OC1CCN(CC2CCCCO2)C1 +459897,Brc1cnccc1OC1CCN(CC2CCCCO2)C1,339.07136,[M-H]-,20.0,val,Brc1cnccc1OC1CCN(CC2CCCCO2)C1 +459898,CC(CN1CCN(C)CC1)OC(=O)c1cccc(Br)c1,341.08592,[M+H]+,20.0,val,CC(CN1CCN(C)CC1)OC(=O)c1cccc(Br)c1 +459899,CC(CN1CCN(C)CC1)OC(=O)c1cccc(Br)c1,341.08592,[M+H]+,20.0,val,CC(CN1CCN(C)CC1)OC(=O)c1cccc(Br)c1 +459900,CC(CN1CCN(C)CC1)OC(=O)c1cccc(Br)c1,341.08592,[M+H]+,60.0,val,CC(CN1CCN(C)CC1)OC(=O)c1cccc(Br)c1 +459901,CC(CN1CCN(C)CC1)OC(=O)c1cccc(Br)c1,341.08592,[M+H]+,30.0,val,CC(CN1CCN(C)CC1)OC(=O)c1cccc(Br)c1 +459902,CC(CN1CCN(C)CC1)OC(=O)c1cccc(Br)c1,341.08592,[M+H]+,20.0,val,CC(CN1CCN(C)CC1)OC(=O)c1cccc(Br)c1 +459903,CC(CN1CCN(C)CC1)OC(=O)c1cccc(Br)c1,341.08592,[M+H]+,30.0,val,CC(CN1CCN(C)CC1)OC(=O)c1cccc(Br)c1 +459904,CC(CN1CCN(C)CC1)OC(=O)c1cccc(Br)c1,341.08592,[M+H]+,60.0,val,CC(CN1CCN(C)CC1)OC(=O)c1cccc(Br)c1 +459905,CC(CN1CCN(C)CC1)OC(=O)c1cccc(Br)c1,341.08592,[M+H]+,20.0,val,CC(CN1CCN(C)CC1)OC(=O)c1cccc(Br)c1 +459906,CC1CN(C(=O)CCCNS(=O)(=O)c2ccc(F)cc2)CCO1,343.11333,[M-H]-,20.0,val,CC1CN(C(=O)CCCNS(=O)(=O)c2ccc(F)cc2)CCO1 +459907,CC1CN(C(=O)CCCNS(=O)(=O)c2ccc(F)cc2)CCO1,343.11333,[M-H]-,20.0,val,CC1CN(C(=O)CCCNS(=O)(=O)c2ccc(F)cc2)CCO1 +459908,CC1CN(C(=O)CCCNS(=O)(=O)c2ccc(F)cc2)CCO1,343.11333,[M-H]-,60.0,val,CC1CN(C(=O)CCCNS(=O)(=O)c2ccc(F)cc2)CCO1 +459909,CC1CN(C(=O)CCCNS(=O)(=O)c2ccc(F)cc2)CCO1,343.11333,[M-H]-,30.0,val,CC1CN(C(=O)CCCNS(=O)(=O)c2ccc(F)cc2)CCO1 +459910,CC1CN(C(=O)CCCNS(=O)(=O)c2ccc(F)cc2)CCO1,343.11333,[M-H]-,20.0,val,CC1CN(C(=O)CCCNS(=O)(=O)c2ccc(F)cc2)CCO1 +459911,CC1CN(C(=O)CCCNS(=O)(=O)c2ccc(F)cc2)CCO1,343.11333,[M-H]-,60.0,val,CC1CN(C(=O)CCCNS(=O)(=O)c2ccc(F)cc2)CCO1 +459912,CC1CN(C(=O)CCCNS(=O)(=O)c2ccc(F)cc2)CCO1,343.11333,[M-H]-,30.0,val,CC1CN(C(=O)CCCNS(=O)(=O)c2ccc(F)cc2)CCO1 +459913,CC1CN(C(=O)CCCNS(=O)(=O)c2ccc(F)cc2)CCO1,343.11333,[M-H]-,20.0,val,CC1CN(C(=O)CCCNS(=O)(=O)c2ccc(F)cc2)CCO1 +459914,CC1CN(C(=O)CCCNS(=O)(=O)c2ccc(F)cc2)CCO1,345.12788,[M+H]+,20.0,val,CC1CN(C(=O)CCCNS(=O)(=O)c2ccc(F)cc2)CCO1 +459915,CC1CN(C(=O)CCCNS(=O)(=O)c2ccc(F)cc2)CCO1,345.12788,[M+H]+,20.0,val,CC1CN(C(=O)CCCNS(=O)(=O)c2ccc(F)cc2)CCO1 +459916,CC1CN(C(=O)CCCNS(=O)(=O)c2ccc(F)cc2)CCO1,345.12788,[M+H]+,30.0,val,CC1CN(C(=O)CCCNS(=O)(=O)c2ccc(F)cc2)CCO1 +459917,CC1CN(C(=O)CCCNS(=O)(=O)c2ccc(F)cc2)CCO1,345.12788,[M+H]+,60.0,val,CC1CN(C(=O)CCCNS(=O)(=O)c2ccc(F)cc2)CCO1 +459918,CC1CN(C(=O)CCCNS(=O)(=O)c2ccc(F)cc2)CCO1,345.12788,[M+H]+,15.0,val,CC1CN(C(=O)CCCNS(=O)(=O)c2ccc(F)cc2)CCO1 +459919,CC1CN(C(=O)CCCNS(=O)(=O)c2ccc(F)cc2)CCO1,345.12788,[M+H]+,20.0,val,CC1CN(C(=O)CCCNS(=O)(=O)c2ccc(F)cc2)CCO1 +459920,CC1CN(C(=O)CCCNS(=O)(=O)c2ccc(F)cc2)CCO1,345.12788,[M+H]+,60.0,val,CC1CN(C(=O)CCCNS(=O)(=O)c2ccc(F)cc2)CCO1 +459921,CC1CN(C(=O)CCCNS(=O)(=O)c2ccc(F)cc2)CCO1,345.12788,[M+H]+,20.0,val,CC1CN(C(=O)CCCNS(=O)(=O)c2ccc(F)cc2)CCO1 +459922,O=C(O)CC1(NC(=O)C2CCc3cncn3C2)CCCOC1,306.14593,[M-H]-,20.0,val,O=C(O)CC1(NC(=O)C2CCc3cncn3C2)CCCOC1 +459923,O=C(O)CC1(NC(=O)C2CCc3cncn3C2)CCCOC1,306.14593,[M-H]-,20.0,val,O=C(O)CC1(NC(=O)C2CCc3cncn3C2)CCCOC1 +459924,O=C(O)CC1(NC(=O)C2CCc3cncn3C2)CCCOC1,306.14593,[M-H]-,60.0,val,O=C(O)CC1(NC(=O)C2CCc3cncn3C2)CCCOC1 +459925,O=C(O)CC1(NC(=O)C2CCc3cncn3C2)CCCOC1,306.14593,[M-H]-,20.0,val,O=C(O)CC1(NC(=O)C2CCc3cncn3C2)CCCOC1 +459926,O=C(O)CC1(NC(=O)C2CCc3cncn3C2)CCCOC1,306.14593,[M-H]-,45.0,val,O=C(O)CC1(NC(=O)C2CCc3cncn3C2)CCCOC1 +459927,CN(C)[C@H]1CN(C(=O)c2ccc(OCC(N)=O)cc2)C[C@@H]1O,352.15141,[M+FA]-,20.0,val,CN(C)[C@H]1CN(C(=O)c2ccc(OCC(N)=O)cc2)C[C@@H]1O +459928,CN(C)[C@H]1CN(C(=O)c2ccc(OCC(N)=O)cc2)C[C@@H]1O,352.15141,[M+FA]-,60.0,val,CN(C)[C@H]1CN(C(=O)c2ccc(OCC(N)=O)cc2)C[C@@H]1O +459929,CN(C)[C@H]1CN(C(=O)c2ccc(OCC(N)=O)cc2)C[C@@H]1O,352.15141,[M+FA]-,15.0,val,CN(C)[C@H]1CN(C(=O)c2ccc(OCC(N)=O)cc2)C[C@@H]1O +459930,CN(C)[C@H]1CN(C(=O)c2ccc(OCC(N)=O)cc2)C[C@@H]1O,352.15141,[M+FA]-,20.0,val,CN(C)[C@H]1CN(C(=O)c2ccc(OCC(N)=O)cc2)C[C@@H]1O +459931,O=C(O)CC1(NC(=O)C2CCc3cncn3C2)CCCOC1,308.16048,[M+H]+,20.0,val,O=C(O)CC1(NC(=O)C2CCc3cncn3C2)CCCOC1 +459932,O=C(O)CC1(NC(=O)C2CCc3cncn3C2)CCCOC1,308.16048,[M+H]+,20.0,val,O=C(O)CC1(NC(=O)C2CCc3cncn3C2)CCCOC1 +459933,O=C(O)CC1(NC(=O)C2CCc3cncn3C2)CCCOC1,308.16048,[M+H]+,60.0,val,O=C(O)CC1(NC(=O)C2CCc3cncn3C2)CCCOC1 +459934,O=C(O)CC1(NC(=O)C2CCc3cncn3C2)CCCOC1,308.16048,[M+H]+,20.0,val,O=C(O)CC1(NC(=O)C2CCc3cncn3C2)CCCOC1 +459935,O=C(O)CC1(NC(=O)C2CCc3cncn3C2)CCCOC1,308.16048,[M+H]+,45.0,val,O=C(O)CC1(NC(=O)C2CCc3cncn3C2)CCCOC1 +459936,O=C(O)CC1(NC(=O)C2CCc3cncn3C2)CCCOC1,308.16048,[M+H]+,60.0,val,O=C(O)CC1(NC(=O)C2CCc3cncn3C2)CCCOC1 +459937,O=C(O)CC1(NC(=O)C2CCc3cncn3C2)CCCOC1,308.16048,[M+H]+,20.0,val,O=C(O)CC1(NC(=O)C2CCc3cncn3C2)CCCOC1 +459938,O=C(O)CC1(NC(=O)C2CCc3cncn3C2)CCCOC1,308.16048,[M+H]+,45.0,val,O=C(O)CC1(NC(=O)C2CCc3cncn3C2)CCCOC1 +459939,CN(C)[C@H]1CN(C(=O)c2ccc(OCC(N)=O)cc2)C[C@@H]1O,308.16048,[M+H]+,20.0,val,CN(C)[C@H]1CN(C(=O)c2ccc(OCC(N)=O)cc2)C[C@@H]1O +459940,CN(C)[C@H]1CN(C(=O)c2ccc(OCC(N)=O)cc2)C[C@@H]1O,308.16048,[M+H]+,20.0,val,CN(C)[C@H]1CN(C(=O)c2ccc(OCC(N)=O)cc2)C[C@@H]1O +459941,CN(C)[C@H]1CN(C(=O)c2ccc(OCC(N)=O)cc2)C[C@@H]1O,308.16048,[M+H]+,30.0,val,CN(C)[C@H]1CN(C(=O)c2ccc(OCC(N)=O)cc2)C[C@@H]1O +459942,CN(C)[C@H]1CN(C(=O)c2ccc(OCC(N)=O)cc2)C[C@@H]1O,308.16048,[M+H]+,60.0,val,CN(C)[C@H]1CN(C(=O)c2ccc(OCC(N)=O)cc2)C[C@@H]1O +459943,CN(C)[C@H]1CN(C(=O)c2ccc(OCC(N)=O)cc2)C[C@@H]1O,308.16048,[M+H]+,15.0,val,CN(C)[C@H]1CN(C(=O)c2ccc(OCC(N)=O)cc2)C[C@@H]1O +459944,CN(C)[C@H]1CN(C(=O)c2ccc(OCC(N)=O)cc2)C[C@@H]1O,308.16048,[M+H]+,20.0,val,CN(C)[C@H]1CN(C(=O)c2ccc(OCC(N)=O)cc2)C[C@@H]1O +459945,CN(C)[C@H]1CN(C(=O)c2ccc(OCC(N)=O)cc2)C[C@@H]1O,308.16048,[M+H]+,60.0,val,CN(C)[C@H]1CN(C(=O)c2ccc(OCC(N)=O)cc2)C[C@@H]1O +459946,CN(C)[C@H]1CN(C(=O)c2ccc(OCC(N)=O)cc2)C[C@@H]1O,308.16048,[M+H]+,20.0,val,CN(C)[C@H]1CN(C(=O)c2ccc(OCC(N)=O)cc2)C[C@@H]1O +459947,COc1cn2CCN(CCNC(=O)C(C)C)C(=O)c2cc1=O,306.14593,[M-H]-,30.0,val,COc1cn2c(cc1=O)C(=O)N(CCNC(=O)C(C)C)CC2 +459948,COc1cn2CCN(CCNC(=O)C(C)C)C(=O)c2cc1=O,306.14593,[M-H]-,30.0,val,COc1cn2c(cc1=O)C(=O)N(CCNC(=O)C(C)C)CC2 +459949,COc1cn2CCN(CCNC(=O)C(C)C)C(=O)c2cc1=O,306.14593,[M-H]-,20.0,val,COc1cn2c(cc1=O)C(=O)N(CCNC(=O)C(C)C)CC2 +459950,COc1cn2CCN(CCNC(=O)C(C)C)C(=O)c2cc1=O,306.14593,[M-H]-,60.0,val,COc1cn2c(cc1=O)C(=O)N(CCNC(=O)C(C)C)CC2 +459951,COc1cn2CCN(CCNC(=O)C(C)C)C(=O)c2cc1=O,306.14593,[M-H]-,30.0,val,COc1cn2c(cc1=O)C(=O)N(CCNC(=O)C(C)C)CC2 +459952,COc1cn2CCN(CCNC(=O)C(C)C)C(=O)c2cc1=O,352.15141,[M+FA]-,20.0,val,COc1cn2c(cc1=O)C(=O)N(CCNC(=O)C(C)C)CC2 +459953,COc1cn2CCN(CCNC(=O)C(C)C)C(=O)c2cc1=O,352.15141,[M+FA]-,20.0,val,COc1cn2c(cc1=O)C(=O)N(CCNC(=O)C(C)C)CC2 +459954,COc1cn2CCN(CCNC(=O)C(C)C)C(=O)c2cc1=O,352.15141,[M+FA]-,60.0,val,COc1cn2c(cc1=O)C(=O)N(CCNC(=O)C(C)C)CC2 +459955,COc1cn2CCN(CCNC(=O)C(C)C)C(=O)c2cc1=O,352.15141,[M+FA]-,15.0,val,COc1cn2c(cc1=O)C(=O)N(CCNC(=O)C(C)C)CC2 +459956,COc1cn2CCN(CCNC(=O)C(C)C)C(=O)c2cc1=O,352.15141,[M+FA]-,20.0,val,COc1cn2c(cc1=O)C(=O)N(CCNC(=O)C(C)C)CC2 +459957,CCOCCn1c(=O)c2c(OCC)c(C)cnc2n(C)c1=O,308.16048,[M+H]+,20.0,val,CCOCCn1c(=O)c2c(OCC)c(C)cnc2n(C)c1=O +459958,CCOCCn1c(=O)c2c(OCC)c(C)cnc2n(C)c1=O,308.16048,[M+H]+,20.0,val,CCOCCn1c(=O)c2c(OCC)c(C)cnc2n(C)c1=O +459959,CCOCCn1c(=O)c2c(OCC)c(C)cnc2n(C)c1=O,308.16048,[M+H]+,60.0,val,CCOCCn1c(=O)c2c(OCC)c(C)cnc2n(C)c1=O +459960,CCOCCn1c(=O)c2c(OCC)c(C)cnc2n(C)c1=O,308.16048,[M+H]+,30.0,val,CCOCCn1c(=O)c2c(OCC)c(C)cnc2n(C)c1=O +459961,CCOCCn1c(=O)c2c(OCC)c(C)cnc2n(C)c1=O,308.16048,[M+H]+,20.0,val,CCOCCn1c(=O)c2c(OCC)c(C)cnc2n(C)c1=O +459962,COc1cn2CCN(CCNC(=O)C(C)C)C(=O)c2cc1=O,308.16048,[M+H]+,20.0,val,COc1cn2c(cc1=O)C(=O)N(CCNC(=O)C(C)C)CC2 +459963,COc1cn2CCN(CCNC(=O)C(C)C)C(=O)c2cc1=O,308.16048,[M+H]+,20.0,val,COc1cn2c(cc1=O)C(=O)N(CCNC(=O)C(C)C)CC2 +459964,COc1cn2CCN(CCNC(=O)C(C)C)C(=O)c2cc1=O,308.16048,[M+H]+,60.0,val,COc1cn2c(cc1=O)C(=O)N(CCNC(=O)C(C)C)CC2 +459965,COc1cn2CCN(CCNC(=O)C(C)C)C(=O)c2cc1=O,308.16048,[M+H]+,20.0,val,COc1cn2c(cc1=O)C(=O)N(CCNC(=O)C(C)C)CC2 +459966,COc1cn2CCN(CCNC(=O)C(C)C)C(=O)c2cc1=O,308.16048,[M+H]+,45.0,val,COc1cn2c(cc1=O)C(=O)N(CCNC(=O)C(C)C)CC2 +459967,COc1cn2CCN(CCNC(=O)C(C)C)C(=O)c2cc1=O,308.16048,[M+H]+,60.0,val,COc1cn2c(cc1=O)C(=O)N(CCNC(=O)C(C)C)CC2 +459968,COc1cn2CCN(CCNC(=O)C(C)C)C(=O)c2cc1=O,308.16048,[M+H]+,20.0,val,COc1cn2c(cc1=O)C(=O)N(CCNC(=O)C(C)C)CC2 +459969,COc1cn2CCN(CCNC(=O)C(C)C)C(=O)c2cc1=O,308.16048,[M+H]+,45.0,val,COc1cn2c(cc1=O)C(=O)N(CCNC(=O)C(C)C)CC2 +459970,COc1cn2c(cc1=O)C(=O)N(CCNC(=O)C(C)C)CC2,352.15141,[M+FA]-,20.0,val,COc1cn2c(cc1=O)C(=O)N(CCNC(=O)C(C)C)CC2 +459971,COc1cn2c(cc1=O)C(=O)N(CCNC(=O)C(C)C)CC2,352.15141,[M+FA]-,20.0,val,COc1cn2c(cc1=O)C(=O)N(CCNC(=O)C(C)C)CC2 +459972,COc1cn2c(cc1=O)C(=O)N(CCNC(=O)C(C)C)CC2,352.15141,[M+FA]-,60.0,val,COc1cn2c(cc1=O)C(=O)N(CCNC(=O)C(C)C)CC2 +459973,COc1cn2c(cc1=O)C(=O)N(CCNC(=O)C(C)C)CC2,352.15141,[M+FA]-,15.0,val,COc1cn2c(cc1=O)C(=O)N(CCNC(=O)C(C)C)CC2 +459974,COc1cn2c(cc1=O)C(=O)N(CCNC(=O)C(C)C)CC2,352.15141,[M+FA]-,20.0,val,COc1cn2c(cc1=O)C(=O)N(CCNC(=O)C(C)C)CC2 +459975,COC(=O)N1CCC(CNC(=O)c2cc(C3CC3)on2)CC1,308.16048,[M+H]+,20.0,val,COC(=O)N1CCC(CNC(=O)c2cc(C3CC3)on2)CC1 +459976,COC(=O)N1CCC(CNC(=O)c2cc(C3CC3)on2)CC1,308.16048,[M+H]+,20.0,val,COC(=O)N1CCC(CNC(=O)c2cc(C3CC3)on2)CC1 +459977,COC(=O)N1CCC(CNC(=O)c2cc(C3CC3)on2)CC1,308.16048,[M+H]+,60.0,val,COC(=O)N1CCC(CNC(=O)c2cc(C3CC3)on2)CC1 +459978,COC(=O)N1CCC(CNC(=O)c2cc(C3CC3)on2)CC1,308.16048,[M+H]+,15.0,val,COC(=O)N1CCC(CNC(=O)c2cc(C3CC3)on2)CC1 +459979,COC(=O)N1CCC(CNC(=O)c2cc(C3CC3)on2)CC1,308.16048,[M+H]+,20.0,val,COC(=O)N1CCC(CNC(=O)c2cc(C3CC3)on2)CC1 +459980,COc1cc(N2CCN(C(=O)OC(C)(C)C)CC2=O)ccn1,308.16048,[M+H]+,20.0,val,COc1cc(N2CCN(C(=O)OC(C)(C)C)CC2=O)ccn1 +459981,COc1cc(N2CCN(C(=O)OC(C)(C)C)CC2=O)ccn1,308.16048,[M+H]+,20.0,val,COc1cc(N2CCN(C(=O)OC(C)(C)C)CC2=O)ccn1 +459982,COc1cc(N2CCN(C(=O)OC(C)(C)C)CC2=O)ccn1,308.16048,[M+H]+,60.0,val,COc1cc(N2CCN(C(=O)OC(C)(C)C)CC2=O)ccn1 +459983,COc1cc(N2CCN(C(=O)OC(C)(C)C)CC2=O)ccn1,308.16048,[M+H]+,30.0,val,COc1cc(N2CCN(C(=O)OC(C)(C)C)CC2=O)ccn1 +459984,COc1cc(N2CCN(C(=O)OC(C)(C)C)CC2=O)ccn1,308.16048,[M+H]+,20.0,val,COc1cc(N2CCN(C(=O)OC(C)(C)C)CC2=O)ccn1 +459985,COc1cc(N2CCN(C(=O)OC(C)(C)C)CC2=O)ccn1,308.16048,[M+H]+,30.0,val,COc1cc(N2CCN(C(=O)OC(C)(C)C)CC2=O)ccn1 +459986,COc1cc(N2CCN(C(=O)OC(C)(C)C)CC2=O)ccn1,308.16048,[M+H]+,60.0,val,COc1cc(N2CCN(C(=O)OC(C)(C)C)CC2=O)ccn1 +459987,COc1cc(N2CCN(C(=O)OC(C)(C)C)CC2=O)ccn1,308.16048,[M+H]+,20.0,val,COc1cc(N2CCN(C(=O)OC(C)(C)C)CC2=O)ccn1 +459988,CCOCCn1c(=O)c2c(OCC)c(C)cnc2n(C)c1=O,308.16048,[M+H]+,20.0,val,CCOCCn1c(=O)c2c(OCC)c(C)cnc2n(C)c1=O +459989,CCOCCn1c(=O)c2c(OCC)c(C)cnc2n(C)c1=O,308.16048,[M+H]+,20.0,val,CCOCCn1c(=O)c2c(OCC)c(C)cnc2n(C)c1=O +459990,CCOCCn1c(=O)c2c(OCC)c(C)cnc2n(C)c1=O,308.16048,[M+H]+,60.0,val,CCOCCn1c(=O)c2c(OCC)c(C)cnc2n(C)c1=O +459991,CCOCCn1c(=O)c2c(OCC)c(C)cnc2n(C)c1=O,308.16048,[M+H]+,30.0,val,CCOCCn1c(=O)c2c(OCC)c(C)cnc2n(C)c1=O +459992,CCOCCn1c(=O)c2c(OCC)c(C)cnc2n(C)c1=O,308.16048,[M+H]+,20.0,val,CCOCCn1c(=O)c2c(OCC)c(C)cnc2n(C)c1=O +459993,CCOCCn1c(=O)c2c(OCC)c(C)cnc2n(C)c1=O,308.16048,[M+H]+,30.0,val,CCOCCn1c(=O)c2c(OCC)c(C)cnc2n(C)c1=O +459994,CCOCCn1c(=O)c2c(OCC)c(C)cnc2n(C)c1=O,308.16048,[M+H]+,20.0,val,CCOCCn1c(=O)c2c(OCC)c(C)cnc2n(C)c1=O +459995,CCOCCn1c(=O)c2c(OCC)c(C)cnc2n(C)c1=O,308.16048,[M+H]+,60.0,val,CCOCCn1c(=O)c2c(OCC)c(C)cnc2n(C)c1=O +459996,COc1cn2c(cc1=O)C(=O)N(CCNC(=O)C(C)C)CC2,308.16048,[M+H]+,20.0,val,COc1cn2c(cc1=O)C(=O)N(CCNC(=O)C(C)C)CC2 +459997,COc1cn2c(cc1=O)C(=O)N(CCNC(=O)C(C)C)CC2,308.16048,[M+H]+,20.0,val,COc1cn2c(cc1=O)C(=O)N(CCNC(=O)C(C)C)CC2 +459998,COc1cn2c(cc1=O)C(=O)N(CCNC(=O)C(C)C)CC2,308.16048,[M+H]+,45.0,val,COc1cn2c(cc1=O)C(=O)N(CCNC(=O)C(C)C)CC2 +459999,COc1cn2c(cc1=O)C(=O)N(CCNC(=O)C(C)C)CC2,308.16048,[M+H]+,60.0,val,COc1cn2c(cc1=O)C(=O)N(CCNC(=O)C(C)C)CC2 +460000,COc1cn2c(cc1=O)C(=O)N(CCNC(=O)C(C)C)CC2,308.16048,[M+H]+,20.0,val,COc1cn2c(cc1=O)C(=O)N(CCNC(=O)C(C)C)CC2 +460001,COc1cn2c(cc1=O)C(=O)N(CCNC(=O)C(C)C)CC2,308.16048,[M+H]+,45.0,val,COc1cn2c(cc1=O)C(=O)N(CCNC(=O)C(C)C)CC2 +460002,COc1cn2c(cc1=O)C(=O)N(CCNC(=O)C(C)C)CC2,308.16048,[M+H]+,20.0,val,COc1cn2c(cc1=O)C(=O)N(CCNC(=O)C(C)C)CC2 +460003,COc1cn2c(cc1=O)C(=O)N(CCNC(=O)C(C)C)CC2,308.16048,[M+H]+,60.0,val,COc1cn2c(cc1=O)C(=O)N(CCNC(=O)C(C)C)CC2 +460004,CN1CCN(S(=O)(=O)c2ccc(NC(=O)CCC(=O)O)cc2)CC1,354.11292,[M-H]-,20.0,val,CN1CCN(S(=O)(=O)c2ccc(NC(=O)CCC(=O)O)cc2)CC1 +460005,CN1CCN(S(=O)(=O)c2ccc(NC(=O)CCC(=O)O)cc2)CC1,354.11292,[M-H]-,20.0,val,CN1CCN(S(=O)(=O)c2ccc(NC(=O)CCC(=O)O)cc2)CC1 +460006,CN1CCN(S(=O)(=O)c2ccc(NC(=O)CCC(=O)O)cc2)CC1,354.11292,[M-H]-,60.0,val,CN1CCN(S(=O)(=O)c2ccc(NC(=O)CCC(=O)O)cc2)CC1 +460007,CN1CCN(S(=O)(=O)c2ccc(NC(=O)CCC(=O)O)cc2)CC1,354.11292,[M-H]-,30.0,val,CN1CCN(S(=O)(=O)c2ccc(NC(=O)CCC(=O)O)cc2)CC1 +460008,CN1CCN(S(=O)(=O)c2ccc(NC(=O)CCC(=O)O)cc2)CC1,354.11292,[M-H]-,20.0,val,CN1CCN(S(=O)(=O)c2ccc(NC(=O)CCC(=O)O)cc2)CC1 +460009,CCCC(C)c1cc(NS(=O)(=O)c2c(C)oc(C(=O)OC)c2)n[nH]1,354.11292,[M-H]-,20.0,val,CCCC(C)c1cc(NS(=O)(=O)c2cc(C(=O)OC)oc2C)n[nH]1 +460010,CCCC(C)c1cc(NS(=O)(=O)c2c(C)oc(C(=O)OC)c2)n[nH]1,354.11292,[M-H]-,20.0,val,CCCC(C)c1cc(NS(=O)(=O)c2cc(C(=O)OC)oc2C)n[nH]1 +460011,CCCC(C)c1cc(NS(=O)(=O)c2c(C)oc(C(=O)OC)c2)n[nH]1,354.11292,[M-H]-,60.0,val,CCCC(C)c1cc(NS(=O)(=O)c2cc(C(=O)OC)oc2C)n[nH]1 +460012,CCCC(C)c1cc(NS(=O)(=O)c2c(C)oc(C(=O)OC)c2)n[nH]1,354.11292,[M-H]-,30.0,val,CCCC(C)c1cc(NS(=O)(=O)c2cc(C(=O)OC)oc2C)n[nH]1 +460013,CCCC(C)c1cc(NS(=O)(=O)c2c(C)oc(C(=O)OC)c2)n[nH]1,354.11292,[M-H]-,20.0,val,CCCC(C)c1cc(NS(=O)(=O)c2cc(C(=O)OC)oc2C)n[nH]1 +460014,CN1CCN(S(=O)(=O)c2ccc(NC(=O)CCC(=O)O)cc2)CC1,356.12747,[M+H]+,20.0,val,CN1CCN(S(=O)(=O)c2ccc(NC(=O)CCC(=O)O)cc2)CC1 +460015,CN1CCN(S(=O)(=O)c2ccc(NC(=O)CCC(=O)O)cc2)CC1,356.12747,[M+H]+,20.0,val,CN1CCN(S(=O)(=O)c2ccc(NC(=O)CCC(=O)O)cc2)CC1 +460016,CN1CCN(S(=O)(=O)c2ccc(NC(=O)CCC(=O)O)cc2)CC1,356.12747,[M+H]+,60.0,val,CN1CCN(S(=O)(=O)c2ccc(NC(=O)CCC(=O)O)cc2)CC1 +460017,CN1CCN(S(=O)(=O)c2ccc(NC(=O)CCC(=O)O)cc2)CC1,356.12747,[M+H]+,20.0,val,CN1CCN(S(=O)(=O)c2ccc(NC(=O)CCC(=O)O)cc2)CC1 +460018,CN1CCN(S(=O)(=O)c2ccc(NC(=O)CCC(=O)O)cc2)CC1,356.12747,[M+H]+,45.0,val,CN1CCN(S(=O)(=O)c2ccc(NC(=O)CCC(=O)O)cc2)CC1 +460019,CCCC(C)c1cc(NS(=O)(=O)c2c(C)oc(C(=O)OC)c2)n[nH]1,356.12747,[M+H]+,20.0,val,CCCC(C)c1cc(NS(=O)(=O)c2cc(C(=O)OC)oc2C)n[nH]1 +460020,CCCC(C)c1cc(NS(=O)(=O)c2c(C)oc(C(=O)OC)c2)n[nH]1,356.12747,[M+H]+,20.0,val,CCCC(C)c1cc(NS(=O)(=O)c2cc(C(=O)OC)oc2C)n[nH]1 +460021,CCCC(C)c1cc(NS(=O)(=O)c2c(C)oc(C(=O)OC)c2)n[nH]1,356.12747,[M+H]+,60.0,val,CCCC(C)c1cc(NS(=O)(=O)c2cc(C(=O)OC)oc2C)n[nH]1 +460022,CCCC(C)c1cc(NS(=O)(=O)c2c(C)oc(C(=O)OC)c2)n[nH]1,356.12747,[M+H]+,30.0,val,CCCC(C)c1cc(NS(=O)(=O)c2cc(C(=O)OC)oc2C)n[nH]1 +460023,CCCC(C)c1cc(NS(=O)(=O)c2c(C)oc(C(=O)OC)c2)n[nH]1,356.12747,[M+H]+,20.0,val,CCCC(C)c1cc(NS(=O)(=O)c2cc(C(=O)OC)oc2C)n[nH]1 +460024,CCCC(C)c1cc(NS(=O)(=O)c2c(C)oc(C(=O)OC)c2)n[nH]1,356.12747,[M+H]+,60.0,val,CCCC(C)c1cc(NS(=O)(=O)c2cc(C(=O)OC)oc2C)n[nH]1 +460025,CCCC(C)c1cc(NS(=O)(=O)c2c(C)oc(C(=O)OC)c2)n[nH]1,356.12747,[M+H]+,30.0,val,CCCC(C)c1cc(NS(=O)(=O)c2cc(C(=O)OC)oc2C)n[nH]1 +460026,CCCC(C)c1cc(NS(=O)(=O)c2c(C)oc(C(=O)OC)c2)n[nH]1,356.12747,[M+H]+,20.0,val,CCCC(C)c1cc(NS(=O)(=O)c2cc(C(=O)OC)oc2C)n[nH]1 +460027,NC(=O)C1(O)CCN(c2nn3cc(C4CCCC4)nc3s2)CC1,334.13432,[M-H]-,20.0,val,NC(=O)C1(O)CCN(c2nn3cc(C4CCCC4)nc3s2)CC1 +460028,NC(=O)C1(O)CCN(c2nn3cc(C4CCCC4)nc3s2)CC1,334.13432,[M-H]-,20.0,val,NC(=O)C1(O)CCN(c2nn3cc(C4CCCC4)nc3s2)CC1 +460029,NC(=O)C1(O)CCN(c2nn3cc(C4CCCC4)nc3s2)CC1,334.13432,[M-H]-,60.0,val,NC(=O)C1(O)CCN(c2nn3cc(C4CCCC4)nc3s2)CC1 +460030,NC(=O)C1(O)CCN(c2nn3cc(C4CCCC4)nc3s2)CC1,334.13432,[M-H]-,30.0,val,NC(=O)C1(O)CCN(c2nn3cc(C4CCCC4)nc3s2)CC1 +460031,NC(=O)C1(O)CCN(c2nn3cc(C4CCCC4)nc3s2)CC1,334.13432,[M-H]-,20.0,val,NC(=O)C1(O)CCN(c2nn3cc(C4CCCC4)nc3s2)CC1 +460032,NC(=O)C1(O)CCN(c2nn3cc(C4CCCC4)nc3s2)CC1,334.13432,[M-H]-,60.0,val,NC(=O)C1(O)CCN(c2nn3cc(C4CCCC4)nc3s2)CC1 +460033,NC(=O)C1(O)CCN(c2nn3cc(C4CCCC4)nc3s2)CC1,334.13432,[M-H]-,30.0,val,NC(=O)C1(O)CCN(c2nn3cc(C4CCCC4)nc3s2)CC1 +460034,NC(=O)C1(O)CCN(c2nn3cc(C4CCCC4)nc3s2)CC1,334.13432,[M-H]-,20.0,val,NC(=O)C1(O)CCN(c2nn3cc(C4CCCC4)nc3s2)CC1 +460035,NC(=O)C1(O)CCN(c2nn3cc(C4CCCC4)nc3s2)CC1,370.111,[M+Cl]-,30.0,val,NC(=O)C1(O)CCN(c2nn3cc(C4CCCC4)nc3s2)CC1 +460036,NC(=O)C1(O)CCN(c2nn3cc(C4CCCC4)nc3s2)CC1,380.1398,[M+FA]-,20.0,val,NC(=O)C1(O)CCN(c2nn3cc(C4CCCC4)nc3s2)CC1 +460037,NC(=O)C1(O)CCN(c2nn3cc(C4CCCC4)nc3s2)CC1,380.1398,[M+FA]-,20.0,val,NC(=O)C1(O)CCN(c2nn3cc(C4CCCC4)nc3s2)CC1 +460038,NC(=O)C1(O)CCN(c2nn3cc(C4CCCC4)nc3s2)CC1,380.1398,[M+FA]-,60.0,val,NC(=O)C1(O)CCN(c2nn3cc(C4CCCC4)nc3s2)CC1 +460039,NC(=O)C1(O)CCN(c2nn3cc(C4CCCC4)nc3s2)CC1,380.1398,[M+FA]-,15.0,val,NC(=O)C1(O)CCN(c2nn3cc(C4CCCC4)nc3s2)CC1 +460040,NC(=O)C1(O)CCN(c2nn3cc(C4CCCC4)nc3s2)CC1,380.1398,[M+FA]-,20.0,val,NC(=O)C1(O)CCN(c2nn3cc(C4CCCC4)nc3s2)CC1 +460041,CNC(=O)CN1CCC(NC(=O)c2c(C)n3ccnc3s2)CC1,334.13432,[M-H]-,20.0,val,CNC(=O)CN1CCC(NC(=O)c2sc3nccn3c2C)CC1 +460042,CNC(=O)CN1CCC(NC(=O)c2c(C)n3ccnc3s2)CC1,334.13432,[M-H]-,20.0,val,CNC(=O)CN1CCC(NC(=O)c2sc3nccn3c2C)CC1 +460043,CNC(=O)CN1CCC(NC(=O)c2c(C)n3ccnc3s2)CC1,334.13432,[M-H]-,60.0,val,CNC(=O)CN1CCC(NC(=O)c2sc3nccn3c2C)CC1 +460044,CNC(=O)CN1CCC(NC(=O)c2c(C)n3ccnc3s2)CC1,334.13432,[M-H]-,30.0,val,CNC(=O)CN1CCC(NC(=O)c2sc3nccn3c2C)CC1 +460045,CNC(=O)CN1CCC(NC(=O)c2c(C)n3ccnc3s2)CC1,334.13432,[M-H]-,20.0,val,CNC(=O)CN1CCC(NC(=O)c2sc3nccn3c2C)CC1 +460046,CNC(=O)CN1CCC(NC(=O)c2c(C)n3ccnc3s2)CC1,380.1398,[M+FA]-,20.0,val,CNC(=O)CN1CCC(NC(=O)c2sc3nccn3c2C)CC1 +460047,CNC(=O)CN1CCC(NC(=O)c2c(C)n3ccnc3s2)CC1,380.1398,[M+FA]-,20.0,val,CNC(=O)CN1CCC(NC(=O)c2sc3nccn3c2C)CC1 +460048,CNC(=O)CN1CCC(NC(=O)c2c(C)n3ccnc3s2)CC1,380.1398,[M+FA]-,60.0,val,CNC(=O)CN1CCC(NC(=O)c2sc3nccn3c2C)CC1 +460049,CNC(=O)CN1CCC(NC(=O)c2c(C)n3ccnc3s2)CC1,380.1398,[M+FA]-,15.0,val,CNC(=O)CN1CCC(NC(=O)c2sc3nccn3c2C)CC1 +460050,CNC(=O)CN1CCC(NC(=O)c2c(C)n3ccnc3s2)CC1,380.1398,[M+FA]-,20.0,val,CNC(=O)CN1CCC(NC(=O)c2sc3nccn3c2C)CC1 +460051,NC(=O)C1(O)CCN(c2nn3cc(C4CCCC4)nc3s2)CC1,336.14887,[M+H]+,20.0,val,NC(=O)C1(O)CCN(c2nn3cc(C4CCCC4)nc3s2)CC1 +460052,NC(=O)C1(O)CCN(c2nn3cc(C4CCCC4)nc3s2)CC1,336.14887,[M+H]+,20.0,val,NC(=O)C1(O)CCN(c2nn3cc(C4CCCC4)nc3s2)CC1 +460053,NC(=O)C1(O)CCN(c2nn3cc(C4CCCC4)nc3s2)CC1,336.14887,[M+H]+,60.0,val,NC(=O)C1(O)CCN(c2nn3cc(C4CCCC4)nc3s2)CC1 +460054,NC(=O)C1(O)CCN(c2nn3cc(C4CCCC4)nc3s2)CC1,336.14887,[M+H]+,20.0,val,NC(=O)C1(O)CCN(c2nn3cc(C4CCCC4)nc3s2)CC1 +460055,NC(=O)C1(O)CCN(c2nn3cc(C4CCCC4)nc3s2)CC1,336.14887,[M+H]+,60.0,val,NC(=O)C1(O)CCN(c2nn3cc(C4CCCC4)nc3s2)CC1 +460056,NC(=O)C1(O)CCN(c2nn3cc(C4CCCC4)nc3s2)CC1,336.14887,[M+H]+,20.0,val,NC(=O)C1(O)CCN(c2nn3cc(C4CCCC4)nc3s2)CC1 +460057,Cc1cc(N2CCN(S(=O)(=O)c3c(C)cnn3C)CC2)ncc1,336.14887,[M+H]+,20.0,val,Cc1ccnc(N2CCN(S(=O)(=O)c3c(C)cnn3C)CC2)c1 +460058,Cc1cc(N2CCN(S(=O)(=O)c3c(C)cnn3C)CC2)ncc1,336.14887,[M+H]+,20.0,val,Cc1ccnc(N2CCN(S(=O)(=O)c3c(C)cnn3C)CC2)c1 +460059,Cc1cc(N2CCN(S(=O)(=O)c3c(C)cnn3C)CC2)ncc1,336.14887,[M+H]+,60.0,val,Cc1ccnc(N2CCN(S(=O)(=O)c3c(C)cnn3C)CC2)c1 +460060,Cc1cc(N2CCN(S(=O)(=O)c3c(C)cnn3C)CC2)ncc1,336.14887,[M+H]+,20.0,val,Cc1ccnc(N2CCN(S(=O)(=O)c3c(C)cnn3C)CC2)c1 +460061,Cc1cc(N2CCN(S(=O)(=O)c3c(C)cnn3C)CC2)ncc1,336.14887,[M+H]+,45.0,val,Cc1ccnc(N2CCN(S(=O)(=O)c3c(C)cnn3C)CC2)c1 +460062,Cc1cc(N2CCN(S(=O)(=O)c3c(C)cnn3C)CC2)ncc1,336.14887,[M+H]+,60.0,val,Cc1ccnc(N2CCN(S(=O)(=O)c3c(C)cnn3C)CC2)c1 +460063,Cc1cc(N2CCN(S(=O)(=O)c3c(C)cnn3C)CC2)ncc1,336.14887,[M+H]+,20.0,val,Cc1ccnc(N2CCN(S(=O)(=O)c3c(C)cnn3C)CC2)c1 +460064,Cc1cc(N2CCN(S(=O)(=O)c3c(C)cnn3C)CC2)ncc1,336.14887,[M+H]+,45.0,val,Cc1ccnc(N2CCN(S(=O)(=O)c3c(C)cnn3C)CC2)c1 +460065,CNC(=O)CN1CCC(NC(=O)c2c(C)n3ccnc3s2)CC1,336.14887,[M+H]+,20.0,val,CNC(=O)CN1CCC(NC(=O)c2sc3nccn3c2C)CC1 +460066,CNC(=O)CN1CCC(NC(=O)c2c(C)n3ccnc3s2)CC1,336.14887,[M+H]+,20.0,val,CNC(=O)CN1CCC(NC(=O)c2sc3nccn3c2C)CC1 +460067,CNC(=O)CN1CCC(NC(=O)c2c(C)n3ccnc3s2)CC1,336.14887,[M+H]+,60.0,val,CNC(=O)CN1CCC(NC(=O)c2sc3nccn3c2C)CC1 +460068,CNC(=O)CN1CCC(NC(=O)c2c(C)n3ccnc3s2)CC1,336.14887,[M+H]+,30.0,val,CNC(=O)CN1CCC(NC(=O)c2sc3nccn3c2C)CC1 +460069,CNC(=O)CN1CCC(NC(=O)c2c(C)n3ccnc3s2)CC1,336.14887,[M+H]+,20.0,val,CNC(=O)CN1CCC(NC(=O)c2sc3nccn3c2C)CC1 +460070,CNC(=O)CN1CCC(NC(=O)c2c(C)n3ccnc3s2)CC1,336.14887,[M+H]+,60.0,val,CNC(=O)CN1CCC(NC(=O)c2sc3nccn3c2C)CC1 +460071,CNC(=O)CN1CCC(NC(=O)c2c(C)n3ccnc3s2)CC1,336.14887,[M+H]+,30.0,val,CNC(=O)CN1CCC(NC(=O)c2sc3nccn3c2C)CC1 +460072,CNC(=O)CN1CCC(NC(=O)c2c(C)n3ccnc3s2)CC1,336.14887,[M+H]+,20.0,val,CNC(=O)CN1CCC(NC(=O)c2sc3nccn3c2C)CC1 +460073,Cn1c(N2CCCC(NS(=O)(=O)C3CC3)C2)nc2cccnc21,334.13432,[M-H]-,20.0,val,Cn1c(N2CCCC(NS(=O)(=O)C3CC3)C2)nc2cccnc21 +460074,Cn1c(N2CCCC(NS(=O)(=O)C3CC3)C2)nc2cccnc21,334.13432,[M-H]-,20.0,val,Cn1c(N2CCCC(NS(=O)(=O)C3CC3)C2)nc2cccnc21 +460075,Cn1c(N2CCCC(NS(=O)(=O)C3CC3)C2)nc2cccnc21,334.13432,[M-H]-,45.0,val,Cn1c(N2CCCC(NS(=O)(=O)C3CC3)C2)nc2cccnc21 +460076,Cc1cc2ncnc(N3CC(CN(C)S(=O)(=O)C4CC4)C3)c2[nH]1,334.13432,[M-H]-,20.0,val,Cc1cc2ncnc(N3CC(CN(C)S(=O)(=O)C4CC4)C3)c2[nH]1 +460077,Cc1cc2ncnc(N3CC(CN(C)S(=O)(=O)C4CC4)C3)c2[nH]1,334.13432,[M-H]-,20.0,val,Cc1cc2ncnc(N3CC(CN(C)S(=O)(=O)C4CC4)C3)c2[nH]1 +460078,Cc1cc2ncnc(N3CC(CN(C)S(=O)(=O)C4CC4)C3)c2[nH]1,334.13432,[M-H]-,45.0,val,Cc1cc2ncnc(N3CC(CN(C)S(=O)(=O)C4CC4)C3)c2[nH]1 +460079,Cc1cc2ncnc(N3CC(CN(C)S(=O)(=O)C4CC4)C3)c2[nH]1,334.13432,[M-H]-,60.0,val,Cc1cc2ncnc(N3CC(CN(C)S(=O)(=O)C4CC4)C3)c2[nH]1 +460080,Cc1cc2ncnc(N3CC(CN(C)S(=O)(=O)C4CC4)C3)c2[nH]1,334.13432,[M-H]-,20.0,val,Cc1cc2ncnc(N3CC(CN(C)S(=O)(=O)C4CC4)C3)c2[nH]1 +460081,Cc1nc(N2CCC(N(C)S(C)(=O)=O)CC2)c2ccncc2n1,336.14887,[M+H]+,20.0,val,Cc1nc(N2CCC(N(C)S(C)(=O)=O)CC2)c2ccncc2n1 +460082,Cc1nc(N2CCC(N(C)S(C)(=O)=O)CC2)c2ccncc2n1,336.14887,[M+H]+,20.0,val,Cc1nc(N2CCC(N(C)S(C)(=O)=O)CC2)c2ccncc2n1 +460083,Cc1nc(N2CCC(N(C)S(C)(=O)=O)CC2)c2ccncc2n1,336.14887,[M+H]+,45.0,val,Cc1nc(N2CCC(N(C)S(C)(=O)=O)CC2)c2ccncc2n1 +460084,Cc1nc(N2CCC(N(C)S(C)(=O)=O)CC2)c2ccncc2n1,336.14887,[M+H]+,60.0,val,Cc1nc(N2CCC(N(C)S(C)(=O)=O)CC2)c2ccncc2n1 +460085,Cc1nc(N2CCC(N(C)S(C)(=O)=O)CC2)c2ccncc2n1,336.14887,[M+H]+,20.0,val,Cc1nc(N2CCC(N(C)S(C)(=O)=O)CC2)c2ccncc2n1 +460086,Cn1ccc2c(N3CCCC(NS(=O)(=O)C4CC4)C3)ncnc21,336.14887,[M+H]+,20.0,val,Cn1ccc2c(N3CCCC(NS(=O)(=O)C4CC4)C3)ncnc21 +460087,Cn1ccc2c(N3CCCC(NS(=O)(=O)C4CC4)C3)ncnc21,336.14887,[M+H]+,20.0,val,Cn1ccc2c(N3CCCC(NS(=O)(=O)C4CC4)C3)ncnc21 +460088,Cn1ccc2c(N3CCCC(NS(=O)(=O)C4CC4)C3)ncnc21,336.14887,[M+H]+,45.0,val,Cn1ccc2c(N3CCCC(NS(=O)(=O)C4CC4)C3)ncnc21 +460089,Cn1ccc2c(N3CCCC(NS(=O)(=O)C4CC4)C3)ncnc21,336.14887,[M+H]+,60.0,val,Cn1ccc2c(N3CCCC(NS(=O)(=O)C4CC4)C3)ncnc21 +460090,Cn1ccc2c(N3CCCC(NS(=O)(=O)C4CC4)C3)ncnc21,336.14887,[M+H]+,20.0,val,Cn1ccc2c(N3CCCC(NS(=O)(=O)C4CC4)C3)ncnc21 +460091,Cn1ccc2c(N3CCCC(NS(=O)(=O)C4CC4)C3)ncnc21,336.14887,[M+H]+,60.0,val,Cn1ccc2c(N3CCCC(NS(=O)(=O)C4CC4)C3)ncnc21 +460092,Cn1ccc2c(N3CCCC(NS(=O)(=O)C4CC4)C3)ncnc21,336.14887,[M+H]+,45.0,val,Cn1ccc2c(N3CCCC(NS(=O)(=O)C4CC4)C3)ncnc21 +460093,Cn1ccc2c(N3CCCC(NS(=O)(=O)C4CC4)C3)ncnc21,336.14887,[M+H]+,20.0,val,Cn1ccc2c(N3CCCC(NS(=O)(=O)C4CC4)C3)ncnc21 +460094,Cc1cnn(C2CC3CCC(C2)N3S(=O)(=O)c2cn(C)cn2)c1,336.14887,[M+H]+,20.0,val,Cc1cnn(C2CC3CCC(C2)N3S(=O)(=O)c2cn(C)cn2)c1 +460095,Cc1cnn(C2CC3CCC(C2)N3S(=O)(=O)c2cn(C)cn2)c1,336.14887,[M+H]+,20.0,val,Cc1cnn(C2CC3CCC(C2)N3S(=O)(=O)c2cn(C)cn2)c1 +460096,Cc1cnn(C2CC3CCC(C2)N3S(=O)(=O)c2cn(C)cn2)c1,336.14887,[M+H]+,30.0,val,Cc1cnn(C2CC3CCC(C2)N3S(=O)(=O)c2cn(C)cn2)c1 +460097,Cc1cnn(C2CC3CCC(C2)N3S(=O)(=O)c2cn(C)cn2)c1,336.14887,[M+H]+,60.0,val,Cc1cnn(C2CC3CCC(C2)N3S(=O)(=O)c2cn(C)cn2)c1 +460098,Cc1cnn(C2CC3CCC(C2)N3S(=O)(=O)c2cn(C)cn2)c1,336.14887,[M+H]+,15.0,val,Cc1cnn(C2CC3CCC(C2)N3S(=O)(=O)c2cn(C)cn2)c1 +460099,Cc1cnn(C2CC3CCC(C2)N3S(=O)(=O)c2cn(C)cn2)c1,336.14887,[M+H]+,20.0,val,Cc1cnn(C2CC3CCC(C2)N3S(=O)(=O)c2cn(C)cn2)c1 +460100,Cc1cnn(C2CC3CCC(C2)N3S(=O)(=O)c2cn(C)cn2)c1,336.14887,[M+H]+,60.0,val,Cc1cnn(C2CC3CCC(C2)N3S(=O)(=O)c2cn(C)cn2)c1 +460101,Cc1cnn(C2CC3CCC(C2)N3S(=O)(=O)c2cn(C)cn2)c1,336.14887,[M+H]+,20.0,val,Cc1cnn(C2CC3CCC(C2)N3S(=O)(=O)c2cn(C)cn2)c1 +460102,Cc1nn(C)c(C)c1S(=O)(=O)N(C)C1CN(c2ccccn2)C1,336.14887,[M+H]+,20.0,val,Cc1nn(C)c(C)c1S(=O)(=O)N(C)C1CN(c2ccccn2)C1 +460103,Cc1nn(C)c(C)c1S(=O)(=O)N(C)C1CN(c2ccccn2)C1,336.14887,[M+H]+,20.0,val,Cc1nn(C)c(C)c1S(=O)(=O)N(C)C1CN(c2ccccn2)C1 +460104,Cc1nn(C)c(C)c1S(=O)(=O)N(C)C1CN(c2ccccn2)C1,336.14887,[M+H]+,45.0,val,Cc1nn(C)c(C)c1S(=O)(=O)N(C)C1CN(c2ccccn2)C1 +460105,Cc1nn(C)c(C)c1S(=O)(=O)N(C)C1CN(c2ccccn2)C1,336.14887,[M+H]+,60.0,val,Cc1nn(C)c(C)c1S(=O)(=O)N(C)C1CN(c2ccccn2)C1 +460106,Cc1nn(C)c(C)c1S(=O)(=O)N(C)C1CN(c2ccccn2)C1,336.14887,[M+H]+,20.0,val,Cc1nn(C)c(C)c1S(=O)(=O)N(C)C1CN(c2ccccn2)C1 +460107,Cc1nn(C)c(C)c1S(=O)(=O)N(C)C1CN(c2ccccn2)C1,336.14887,[M+H]+,45.0,val,Cc1nn(C)c(C)c1S(=O)(=O)N(C)C1CN(c2ccccn2)C1 +460108,Cc1nn(C)c(C)c1S(=O)(=O)N(C)C1CN(c2ccccn2)C1,336.14887,[M+H]+,60.0,val,Cc1nn(C)c(C)c1S(=O)(=O)N(C)C1CN(c2ccccn2)C1 +460109,Cc1nn(C)c(C)c1S(=O)(=O)N(C)C1CN(c2ccccn2)C1,336.14887,[M+H]+,20.0,val,Cc1nn(C)c(C)c1S(=O)(=O)N(C)C1CN(c2ccccn2)C1 +460110,Cn1c(N2CCCC(NS(=O)(=O)C3CC3)C2)nc2cccnc21,336.14887,[M+H]+,20.0,val,Cn1c(N2CCCC(NS(=O)(=O)C3CC3)C2)nc2cccnc21 +460111,Cn1c(N2CCCC(NS(=O)(=O)C3CC3)C2)nc2cccnc21,336.14887,[M+H]+,20.0,val,Cn1c(N2CCCC(NS(=O)(=O)C3CC3)C2)nc2cccnc21 +460112,Cn1c(N2CCCC(NS(=O)(=O)C3CC3)C2)nc2cccnc21,336.14887,[M+H]+,60.0,val,Cn1c(N2CCCC(NS(=O)(=O)C3CC3)C2)nc2cccnc21 +460113,Cn1c(N2CCCC(NS(=O)(=O)C3CC3)C2)nc2cccnc21,336.14887,[M+H]+,20.0,val,Cn1c(N2CCCC(NS(=O)(=O)C3CC3)C2)nc2cccnc21 +460114,Cn1c(N2CCCC(NS(=O)(=O)C3CC3)C2)nc2cccnc21,336.14887,[M+H]+,60.0,val,Cn1c(N2CCCC(NS(=O)(=O)C3CC3)C2)nc2cccnc21 +460115,Cn1c(N2CCCC(NS(=O)(=O)C3CC3)C2)nc2cccnc21,336.14887,[M+H]+,20.0,val,Cn1c(N2CCCC(NS(=O)(=O)C3CC3)C2)nc2cccnc21 +460116,Cc1cc2ncnc(N3CC(CN(C)S(=O)(=O)C4CC4)C3)c2[nH]1,336.14887,[M+H]+,20.0,val,Cc1cc2ncnc(N3CC(CN(C)S(=O)(=O)C4CC4)C3)c2[nH]1 +460117,Cc1cc2ncnc(N3CC(CN(C)S(=O)(=O)C4CC4)C3)c2[nH]1,336.14887,[M+H]+,20.0,val,Cc1cc2ncnc(N3CC(CN(C)S(=O)(=O)C4CC4)C3)c2[nH]1 +460118,Cc1cc2ncnc(N3CC(CN(C)S(=O)(=O)C4CC4)C3)c2[nH]1,336.14887,[M+H]+,45.0,val,Cc1cc2ncnc(N3CC(CN(C)S(=O)(=O)C4CC4)C3)c2[nH]1 +460119,Cc1cc2ncnc(N3CC(CN(C)S(=O)(=O)C4CC4)C3)c2[nH]1,336.14887,[M+H]+,60.0,val,Cc1cc2ncnc(N3CC(CN(C)S(=O)(=O)C4CC4)C3)c2[nH]1 +460120,Cc1cc2ncnc(N3CC(CN(C)S(=O)(=O)C4CC4)C3)c2[nH]1,336.14887,[M+H]+,20.0,val,Cc1cc2ncnc(N3CC(CN(C)S(=O)(=O)C4CC4)C3)c2[nH]1 +460121,Cn1c(C2C(C3CC3)CCN2C(=O)N2CCCC2=O)n[nH]c1=O,320.17172,[M+H]+,20.0,val,Cn1c(C2C(C3CC3)CCN2C(=O)N2CCCC2=O)n[nH]c1=O +460122,Cn1c(C2C(C3CC3)CCN2C(=O)N2CCCC2=O)n[nH]c1=O,320.17172,[M+H]+,20.0,val,Cn1c(C2C(C3CC3)CCN2C(=O)N2CCCC2=O)n[nH]c1=O +460123,Cn1c(C2C(C3CC3)CCN2C(=O)N2CCCC2=O)n[nH]c1=O,320.17172,[M+H]+,60.0,val,Cn1c(C2C(C3CC3)CCN2C(=O)N2CCCC2=O)n[nH]c1=O +460124,Cn1c(C2C(C3CC3)CCN2C(=O)N2CCCC2=O)n[nH]c1=O,320.17172,[M+H]+,15.0,val,Cn1c(C2C(C3CC3)CCN2C(=O)N2CCCC2=O)n[nH]c1=O +460125,Cn1c(C2C(C3CC3)CCN2C(=O)N2CCCC2=O)n[nH]c1=O,320.17172,[M+H]+,20.0,val,Cn1c(C2C(C3CC3)CCN2C(=O)N2CCCC2=O)n[nH]c1=O +460126,COc1cn(CC(=O)Nc2n[nH]c(CC(C)C)n2)c(C)cc1=O,318.15716,[M-H]-,20.0,val,COc1cn(CC(=O)Nc2n[nH]c(CC(C)C)n2)c(C)cc1=O +460127,COc1cn(CC(=O)Nc2n[nH]c(CC(C)C)n2)c(C)cc1=O,318.15716,[M-H]-,20.0,val,COc1cn(CC(=O)Nc2n[nH]c(CC(C)C)n2)c(C)cc1=O +460128,COc1cn(CC(=O)Nc2n[nH]c(CC(C)C)n2)c(C)cc1=O,318.15716,[M-H]-,60.0,val,COc1cn(CC(=O)Nc2n[nH]c(CC(C)C)n2)c(C)cc1=O +460129,COc1cn(CC(=O)Nc2n[nH]c(CC(C)C)n2)c(C)cc1=O,318.15716,[M-H]-,30.0,val,COc1cn(CC(=O)Nc2n[nH]c(CC(C)C)n2)c(C)cc1=O +460130,COc1cn(CC(=O)Nc2n[nH]c(CC(C)C)n2)c(C)cc1=O,318.15716,[M-H]-,20.0,val,COc1cn(CC(=O)Nc2n[nH]c(CC(C)C)n2)c(C)cc1=O +460131,COc1cn(CC(=O)Nc2n[nH]c(CC(C)C)n2)c(C)cc1=O,320.17172,[M+H]+,20.0,val,COc1cn(CC(=O)Nc2n[nH]c(CC(C)C)n2)c(C)cc1=O +460132,COc1cn(CC(=O)Nc2n[nH]c(CC(C)C)n2)c(C)cc1=O,320.17172,[M+H]+,20.0,val,COc1cn(CC(=O)Nc2n[nH]c(CC(C)C)n2)c(C)cc1=O +460133,COc1cn(CC(=O)Nc2n[nH]c(CC(C)C)n2)c(C)cc1=O,320.17172,[M+H]+,60.0,val,COc1cn(CC(=O)Nc2n[nH]c(CC(C)C)n2)c(C)cc1=O +460134,COc1cn(CC(=O)Nc2n[nH]c(CC(C)C)n2)c(C)cc1=O,320.17172,[M+H]+,15.0,val,COc1cn(CC(=O)Nc2n[nH]c(CC(C)C)n2)c(C)cc1=O +460135,COc1cn(CC(=O)Nc2n[nH]c(CC(C)C)n2)c(C)cc1=O,320.17172,[M+H]+,20.0,val,COc1cn(CC(=O)Nc2n[nH]c(CC(C)C)n2)c(C)cc1=O +460136,COc1cn(CC(=O)Nc2n[nH]c(CC(C)C)n2)c(C)cc1=O,320.17172,[M+H]+,60.0,val,COc1cn(CC(=O)Nc2n[nH]c(CC(C)C)n2)c(C)cc1=O +460137,COc1cn(CC(=O)Nc2n[nH]c(CC(C)C)n2)c(C)cc1=O,320.17172,[M+H]+,20.0,val,COc1cn(CC(=O)Nc2n[nH]c(CC(C)C)n2)c(C)cc1=O +460138,CC1CCN(C(=O)Cn2cnc3c(cnn3CCO)c2=O)CC1,320.17172,[M+H]+,20.0,val,CC1CCN(C(=O)Cn2cnc3c(cnn3CCO)c2=O)CC1 +460139,CC1CCN(C(=O)Cn2cnc3c(cnn3CCO)c2=O)CC1,320.17172,[M+H]+,20.0,val,CC1CCN(C(=O)Cn2cnc3c(cnn3CCO)c2=O)CC1 +460140,CC1CCN(C(=O)Cn2cnc3c(cnn3CCO)c2=O)CC1,320.17172,[M+H]+,60.0,val,CC1CCN(C(=O)Cn2cnc3c(cnn3CCO)c2=O)CC1 +460141,CC1CCN(C(=O)Cn2cnc3c(cnn3CCO)c2=O)CC1,320.17172,[M+H]+,30.0,val,CC1CCN(C(=O)Cn2cnc3c(cnn3CCO)c2=O)CC1 +460142,CC1CCN(C(=O)Cn2cnc3c(cnn3CCO)c2=O)CC1,320.17172,[M+H]+,20.0,val,CC1CCN(C(=O)Cn2cnc3c(cnn3CCO)c2=O)CC1 +460143,CC1CCN(C(=O)Cn2cnc3c(cnn3CCO)c2=O)CC1,320.17172,[M+H]+,30.0,val,CC1CCN(C(=O)Cn2cnc3c(cnn3CCO)c2=O)CC1 +460144,CC1CCN(C(=O)Cn2cnc3c(cnn3CCO)c2=O)CC1,320.17172,[M+H]+,60.0,val,CC1CCN(C(=O)Cn2cnc3c(cnn3CCO)c2=O)CC1 +460145,CC1CCN(C(=O)Cn2cnc3c(cnn3CCO)c2=O)CC1,320.17172,[M+H]+,20.0,val,CC1CCN(C(=O)Cn2cnc3c(cnn3CCO)c2=O)CC1 +460146,NC(=O)C1CN(C(=O)Nc2cnc(N3CCOCC3)cc2)CCO1,334.15208,[M-H]-,20.0,val,NC(=O)C1CN(C(=O)Nc2ccc(N3CCOCC3)nc2)CCO1 +460147,NC(=O)C1CN(C(=O)Nc2cnc(N3CCOCC3)cc2)CCO1,334.15208,[M-H]-,20.0,val,NC(=O)C1CN(C(=O)Nc2ccc(N3CCOCC3)nc2)CCO1 +460148,NC(=O)C1CN(C(=O)Nc2cnc(N3CCOCC3)cc2)CCO1,334.15208,[M-H]-,60.0,val,NC(=O)C1CN(C(=O)Nc2ccc(N3CCOCC3)nc2)CCO1 +460149,NC(=O)C1CN(C(=O)Nc2cnc(N3CCOCC3)cc2)CCO1,334.15208,[M-H]-,30.0,val,NC(=O)C1CN(C(=O)Nc2ccc(N3CCOCC3)nc2)CCO1 +460150,NC(=O)C1CN(C(=O)Nc2cnc(N3CCOCC3)cc2)CCO1,334.15208,[M-H]-,20.0,val,NC(=O)C1CN(C(=O)Nc2ccc(N3CCOCC3)nc2)CCO1 +460151,NC(=O)C1CN(C(=O)Nc2cnc(N3CCOCC3)cc2)CCO1,334.15208,[M-H]-,60.0,val,NC(=O)C1CN(C(=O)Nc2ccc(N3CCOCC3)nc2)CCO1 +460152,NC(=O)C1CN(C(=O)Nc2cnc(N3CCOCC3)cc2)CCO1,334.15208,[M-H]-,30.0,val,NC(=O)C1CN(C(=O)Nc2ccc(N3CCOCC3)nc2)CCO1 +460153,NC(=O)C1CN(C(=O)Nc2cnc(N3CCOCC3)cc2)CCO1,334.15208,[M-H]-,20.0,val,NC(=O)C1CN(C(=O)Nc2ccc(N3CCOCC3)nc2)CCO1 +460154,NC(=O)C1CN(C(=O)Nc2cnc(N3CCOCC3)cc2)CCO1,370.12876,[M+Cl]-,20.0,val,NC(=O)C1CN(C(=O)Nc2ccc(N3CCOCC3)nc2)CCO1 +460155,NC(=O)C1CN(C(=O)Nc2cnc(N3CCOCC3)cc2)CCO1,370.12876,[M+Cl]-,20.0,val,NC(=O)C1CN(C(=O)Nc2ccc(N3CCOCC3)nc2)CCO1 +460156,NC(=O)C1CN(C(=O)Nc2cnc(N3CCOCC3)cc2)CCO1,370.12876,[M+Cl]-,60.0,val,NC(=O)C1CN(C(=O)Nc2ccc(N3CCOCC3)nc2)CCO1 +460157,NC(=O)C1CN(C(=O)Nc2cnc(N3CCOCC3)cc2)CCO1,370.12876,[M+Cl]-,15.0,val,NC(=O)C1CN(C(=O)Nc2ccc(N3CCOCC3)nc2)CCO1 +460158,NC(=O)C1CN(C(=O)Nc2cnc(N3CCOCC3)cc2)CCO1,370.12876,[M+Cl]-,20.0,val,NC(=O)C1CN(C(=O)Nc2ccc(N3CCOCC3)nc2)CCO1 +460159,NC(=O)C1CN(C(=O)Nc2cnc(N3CCOCC3)cc2)CCO1,336.16663,[M+H]+,20.0,val,NC(=O)C1CN(C(=O)Nc2ccc(N3CCOCC3)nc2)CCO1 +460160,NC(=O)C1CN(C(=O)Nc2cnc(N3CCOCC3)cc2)CCO1,336.16663,[M+H]+,20.0,val,NC(=O)C1CN(C(=O)Nc2ccc(N3CCOCC3)nc2)CCO1 +460161,NC(=O)C1CN(C(=O)Nc2cnc(N3CCOCC3)cc2)CCO1,336.16663,[M+H]+,60.0,val,NC(=O)C1CN(C(=O)Nc2ccc(N3CCOCC3)nc2)CCO1 +460162,NC(=O)C1CN(C(=O)Nc2cnc(N3CCOCC3)cc2)CCO1,336.16663,[M+H]+,30.0,val,NC(=O)C1CN(C(=O)Nc2ccc(N3CCOCC3)nc2)CCO1 +460163,NC(=O)C1CN(C(=O)Nc2cnc(N3CCOCC3)cc2)CCO1,336.16663,[M+H]+,20.0,val,NC(=O)C1CN(C(=O)Nc2ccc(N3CCOCC3)nc2)CCO1 +460164,NC(=O)C1CN(C(=O)Nc2cnc(N3CCOCC3)cc2)CCO1,336.16663,[M+H]+,60.0,val,NC(=O)C1CN(C(=O)Nc2ccc(N3CCOCC3)nc2)CCO1 +460165,NC(=O)C1CN(C(=O)Nc2cnc(N3CCOCC3)cc2)CCO1,336.16663,[M+H]+,30.0,val,NC(=O)C1CN(C(=O)Nc2ccc(N3CCOCC3)nc2)CCO1 +460166,NC(=O)C1CN(C(=O)Nc2cnc(N3CCOCC3)cc2)CCO1,336.16663,[M+H]+,20.0,val,NC(=O)C1CN(C(=O)Nc2ccc(N3CCOCC3)nc2)CCO1 +460167,OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@@H]1O,336.16663,[M+H]+,20.0,val,OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@@H]1O +460168,OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@@H]1O,336.16663,[M+H]+,20.0,val,OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@@H]1O +460169,OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@@H]1O,336.16663,[M+H]+,60.0,val,OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@@H]1O +460170,OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@@H]1O,336.16663,[M+H]+,30.0,val,OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@@H]1O +460171,OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@@H]1O,336.16663,[M+H]+,20.0,val,OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@@H]1O +460172,CC1CN(C(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)CC(C)O1,336.16663,[M+H]+,20.0,val,CC1CN(C(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)CC(C)O1 +460173,CC1CN(C(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)CC(C)O1,336.16663,[M+H]+,20.0,val,CC1CN(C(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)CC(C)O1 +460174,CC1CN(C(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)CC(C)O1,336.16663,[M+H]+,60.0,val,CC1CN(C(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)CC(C)O1 +460175,CC1CN(C(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)CC(C)O1,336.16663,[M+H]+,30.0,val,CC1CN(C(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)CC(C)O1 +460176,CC1CN(C(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)CC(C)O1,336.16663,[M+H]+,20.0,val,CC1CN(C(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)CC(C)O1 +460177,CN1CCC(N2CCC(N(C)c3ncc(Cl)cn3)CC2)C1=O,324.15856,[M+H]+,20.0,val,CN1CCC(N2CCC(N(C)c3ncc(Cl)cn3)CC2)C1=O +460178,CN1CCC(N2CCC(N(C)c3ncc(Cl)cn3)CC2)C1=O,324.15856,[M+H]+,20.0,val,CN1CCC(N2CCC(N(C)c3ncc(Cl)cn3)CC2)C1=O +460179,CN1CCC(N2CCC(N(C)c3ncc(Cl)cn3)CC2)C1=O,324.15856,[M+H]+,60.0,val,CN1CCC(N2CCC(N(C)c3ncc(Cl)cn3)CC2)C1=O +460180,CN1CCC(N2CCC(N(C)c3ncc(Cl)cn3)CC2)C1=O,324.15856,[M+H]+,30.0,val,CN1CCC(N2CCC(N(C)c3ncc(Cl)cn3)CC2)C1=O +460181,CN1CCC(N2CCC(N(C)c3ncc(Cl)cn3)CC2)C1=O,324.15856,[M+H]+,20.0,val,CN1CCC(N2CCC(N(C)c3ncc(Cl)cn3)CC2)C1=O +460182,CCC(C)n1ncc(NC(=O)N2CCC(F)(F)C2)c1C1CC1,313.18344,[M+H]+,20.0,val,CCC(C)n1ncc(NC(=O)N2CCC(F)(F)C2)c1C1CC1 +460183,CCC(C)n1ncc(NC(=O)N2CCC(F)(F)C2)c1C1CC1,313.18344,[M+H]+,20.0,val,CCC(C)n1ncc(NC(=O)N2CCC(F)(F)C2)c1C1CC1 +460184,CCC(C)n1ncc(NC(=O)N2CCC(F)(F)C2)c1C1CC1,313.18344,[M+H]+,60.0,val,CCC(C)n1ncc(NC(=O)N2CCC(F)(F)C2)c1C1CC1 +460185,CCC(C)n1ncc(NC(=O)N2CCC(F)(F)C2)c1C1CC1,313.18344,[M+H]+,30.0,val,CCC(C)n1ncc(NC(=O)N2CCC(F)(F)C2)c1C1CC1 +460186,CCC(C)n1ncc(NC(=O)N2CCC(F)(F)C2)c1C1CC1,313.18344,[M+H]+,20.0,val,CCC(C)n1ncc(NC(=O)N2CCC(F)(F)C2)c1C1CC1 +460187,CCC(C)n1ncc(NC(=O)N2CCC(F)(F)C2)c1C1CC1,313.18344,[M+H]+,60.0,val,CCC(C)n1ncc(NC(=O)N2CCC(F)(F)C2)c1C1CC1 +460188,CCC(C)n1ncc(NC(=O)N2CCC(F)(F)C2)c1C1CC1,313.18344,[M+H]+,30.0,val,CCC(C)n1ncc(NC(=O)N2CCC(F)(F)C2)c1C1CC1 +460189,CCC(C)n1ncc(NC(=O)N2CCC(F)(F)C2)c1C1CC1,313.18344,[M+H]+,20.0,val,CCC(C)n1ncc(NC(=O)N2CCC(F)(F)C2)c1C1CC1 +460190,CC1CC(NS(=O)(=O)c2c(NCC(=O)N(C)C)ccc(F)c2)C1,342.12932,[M-H]-,20.0,val,CC1CC(NS(=O)(=O)c2cc(F)ccc2NCC(=O)N(C)C)C1 +460191,CC1CC(NS(=O)(=O)c2c(NCC(=O)N(C)C)ccc(F)c2)C1,342.12932,[M-H]-,20.0,val,CC1CC(NS(=O)(=O)c2cc(F)ccc2NCC(=O)N(C)C)C1 +460192,CC1CC(NS(=O)(=O)c2c(NCC(=O)N(C)C)ccc(F)c2)C1,342.12932,[M-H]-,60.0,val,CC1CC(NS(=O)(=O)c2cc(F)ccc2NCC(=O)N(C)C)C1 +460193,CC1CC(NS(=O)(=O)c2c(NCC(=O)N(C)C)ccc(F)c2)C1,342.12932,[M-H]-,30.0,val,CC1CC(NS(=O)(=O)c2cc(F)ccc2NCC(=O)N(C)C)C1 +460194,CC1CC(NS(=O)(=O)c2c(NCC(=O)N(C)C)ccc(F)c2)C1,342.12932,[M-H]-,20.0,val,CC1CC(NS(=O)(=O)c2cc(F)ccc2NCC(=O)N(C)C)C1 +460195,CC1CC(NS(=O)(=O)c2c(NCC(=O)N(C)C)ccc(F)c2)C1,344.14387,[M+H]+,20.0,val,CC1CC(NS(=O)(=O)c2cc(F)ccc2NCC(=O)N(C)C)C1 +460196,CC1CC(NS(=O)(=O)c2c(NCC(=O)N(C)C)ccc(F)c2)C1,344.14387,[M+H]+,20.0,val,CC1CC(NS(=O)(=O)c2cc(F)ccc2NCC(=O)N(C)C)C1 +460197,CC1CC(NS(=O)(=O)c2c(NCC(=O)N(C)C)ccc(F)c2)C1,344.14387,[M+H]+,60.0,val,CC1CC(NS(=O)(=O)c2cc(F)ccc2NCC(=O)N(C)C)C1 +460198,CC1CC(NS(=O)(=O)c2c(NCC(=O)N(C)C)ccc(F)c2)C1,344.14387,[M+H]+,30.0,val,CC1CC(NS(=O)(=O)c2cc(F)ccc2NCC(=O)N(C)C)C1 +460199,CC1CC(NS(=O)(=O)c2c(NCC(=O)N(C)C)ccc(F)c2)C1,344.14387,[M+H]+,20.0,val,CC1CC(NS(=O)(=O)c2cc(F)ccc2NCC(=O)N(C)C)C1 +460200,CC(C)CNS(=O)(=O)c1cc(-c2nc(CC(C)C)cs2)cs1,357.07707,[M-H]-,20.0,val,CC(C)CNS(=O)(=O)c1cc(-c2nc(CC(C)C)cs2)cs1 +460201,CC(C)CNS(=O)(=O)c1cc(-c2nc(CC(C)C)cs2)cs1,357.07707,[M-H]-,20.0,val,CC(C)CNS(=O)(=O)c1cc(-c2nc(CC(C)C)cs2)cs1 +460202,CC(C)CNS(=O)(=O)c1cc(-c2nc(CC(C)C)cs2)cs1,357.07707,[M-H]-,60.0,val,CC(C)CNS(=O)(=O)c1cc(-c2nc(CC(C)C)cs2)cs1 +460203,CC(C)CNS(=O)(=O)c1cc(-c2nc(CC(C)C)cs2)cs1,357.07707,[M-H]-,20.0,val,CC(C)CNS(=O)(=O)c1cc(-c2nc(CC(C)C)cs2)cs1 +460204,CC(C)CNS(=O)(=O)c1cc(-c2nc(CC(C)C)cs2)cs1,357.07707,[M-H]-,45.0,val,CC(C)CNS(=O)(=O)c1cc(-c2nc(CC(C)C)cs2)cs1 +460205,CC(C)CNS(=O)(=O)c1cc(-c2nc(CC(C)C)cs2)cs1,393.05374,[M+Cl]-,20.0,val,CC(C)CNS(=O)(=O)c1cc(-c2nc(CC(C)C)cs2)cs1 +460206,CC(C)CNS(=O)(=O)c1cc(-c2nc(CC(C)C)cs2)cs1,393.05374,[M+Cl]-,20.0,val,CC(C)CNS(=O)(=O)c1cc(-c2nc(CC(C)C)cs2)cs1 +460207,CCN(CC)S(=O)(=O)c1c(C)sc(-c2nc(C(C)C)cs2)c1,359.09162,[M+H]+,20.0,val,CCN(CC)S(=O)(=O)c1cc(-c2nc(C(C)C)cs2)sc1C +460208,CCN(CC)S(=O)(=O)c1c(C)sc(-c2nc(C(C)C)cs2)c1,359.09162,[M+H]+,20.0,val,CCN(CC)S(=O)(=O)c1cc(-c2nc(C(C)C)cs2)sc1C +460209,CCN(CC)S(=O)(=O)c1c(C)sc(-c2nc(C(C)C)cs2)c1,359.09162,[M+H]+,60.0,val,CCN(CC)S(=O)(=O)c1cc(-c2nc(C(C)C)cs2)sc1C +460210,CCN(CC)S(=O)(=O)c1c(C)sc(-c2nc(C(C)C)cs2)c1,359.09162,[M+H]+,20.0,val,CCN(CC)S(=O)(=O)c1cc(-c2nc(C(C)C)cs2)sc1C +460211,CCN(CC)S(=O)(=O)c1c(C)sc(-c2nc(C(C)C)cs2)c1,359.09162,[M+H]+,45.0,val,CCN(CC)S(=O)(=O)c1cc(-c2nc(C(C)C)cs2)sc1C +460212,CCN(CC)S(=O)(=O)c1c(C)sc(-c2nc(C(C)C)cs2)c1,359.09162,[M+H]+,60.0,val,CCN(CC)S(=O)(=O)c1cc(-c2nc(C(C)C)cs2)sc1C +460213,CCN(CC)S(=O)(=O)c1c(C)sc(-c2nc(C(C)C)cs2)c1,359.09162,[M+H]+,20.0,val,CCN(CC)S(=O)(=O)c1cc(-c2nc(C(C)C)cs2)sc1C +460214,CCN(CC)S(=O)(=O)c1c(C)sc(-c2nc(C(C)C)cs2)c1,359.09162,[M+H]+,45.0,val,CCN(CC)S(=O)(=O)c1cc(-c2nc(C(C)C)cs2)sc1C +460215,CC(C)CNS(=O)(=O)c1cc(-c2nc(CC(C)C)cs2)cs1,359.09162,[M+H]+,20.0,val,CC(C)CNS(=O)(=O)c1cc(-c2nc(CC(C)C)cs2)cs1 +460216,CC(C)CNS(=O)(=O)c1cc(-c2nc(CC(C)C)cs2)cs1,359.09162,[M+H]+,20.0,val,CC(C)CNS(=O)(=O)c1cc(-c2nc(CC(C)C)cs2)cs1 +460217,CC(C)CNS(=O)(=O)c1cc(-c2nc(CC(C)C)cs2)cs1,359.09162,[M+H]+,60.0,val,CC(C)CNS(=O)(=O)c1cc(-c2nc(CC(C)C)cs2)cs1 +460218,CC(C)CNS(=O)(=O)c1cc(-c2nc(CC(C)C)cs2)cs1,359.09162,[M+H]+,20.0,val,CC(C)CNS(=O)(=O)c1cc(-c2nc(CC(C)C)cs2)cs1 +460219,CC(C)CNS(=O)(=O)c1cc(-c2nc(CC(C)C)cs2)cs1,359.09162,[M+H]+,60.0,val,CC(C)CNS(=O)(=O)c1cc(-c2nc(CC(C)C)cs2)cs1 +460220,CC(C)CNS(=O)(=O)c1cc(-c2nc(CC(C)C)cs2)cs1,359.09162,[M+H]+,20.0,val,CC(C)CNS(=O)(=O)c1cc(-c2nc(CC(C)C)cs2)cs1 +460221,CSCC1CCC(NC(=O)c2c(S(C)(=O)=O)cccn2)CC1,343.11446,[M+H]+,20.0,val,CSCC1CCC(NC(=O)c2ncccc2S(C)(=O)=O)CC1 +460222,CSCC1CCC(NC(=O)c2c(S(C)(=O)=O)cccn2)CC1,343.11446,[M+H]+,20.0,val,CSCC1CCC(NC(=O)c2ncccc2S(C)(=O)=O)CC1 +460223,CSCC1CCC(NC(=O)c2c(S(C)(=O)=O)cccn2)CC1,343.11446,[M+H]+,60.0,val,CSCC1CCC(NC(=O)c2ncccc2S(C)(=O)=O)CC1 +460224,CSCC1CCC(NC(=O)c2c(S(C)(=O)=O)cccn2)CC1,343.11446,[M+H]+,30.0,val,CSCC1CCC(NC(=O)c2ncccc2S(C)(=O)=O)CC1 +460225,CSCC1CCC(NC(=O)c2c(S(C)(=O)=O)cccn2)CC1,343.11446,[M+H]+,20.0,val,CSCC1CCC(NC(=O)c2ncccc2S(C)(=O)=O)CC1 +460226,CCOc1ccccc1NC(=O)NCC1(O)CSCCSC1,341.09991,[M-H]-,20.0,val,CCOc1ccccc1NC(=O)NCC1(O)CSCCSC1 +460227,CCOc1ccccc1NC(=O)NCC1(O)CSCCSC1,341.09991,[M-H]-,20.0,val,CCOc1ccccc1NC(=O)NCC1(O)CSCCSC1 +460228,CCOc1ccccc1NC(=O)NCC1(O)CSCCSC1,341.09991,[M-H]-,60.0,val,CCOc1ccccc1NC(=O)NCC1(O)CSCCSC1 +460229,CCOc1ccccc1NC(=O)NCC1(O)CSCCSC1,341.09991,[M-H]-,15.0,val,CCOc1ccccc1NC(=O)NCC1(O)CSCCSC1 +460230,CCOc1ccccc1NC(=O)NCC1(O)CSCCSC1,341.09991,[M-H]-,20.0,val,CCOc1ccccc1NC(=O)NCC1(O)CSCCSC1 +460231,CCOc1ccccc1NC(=O)NCC1(O)CSCCSC1,387.10539,[M+FA]-,20.0,val,CCOc1ccccc1NC(=O)NCC1(O)CSCCSC1 +460232,CCOc1ccccc1NC(=O)NCC1(O)CSCCSC1,387.10539,[M+FA]-,20.0,val,CCOc1ccccc1NC(=O)NCC1(O)CSCCSC1 +460233,CCOc1ccccc1NC(=O)NCC1(O)CSCCSC1,387.10539,[M+FA]-,60.0,val,CCOc1ccccc1NC(=O)NCC1(O)CSCCSC1 +460234,CCOc1ccccc1NC(=O)NCC1(O)CSCCSC1,387.10539,[M+FA]-,15.0,val,CCOc1ccccc1NC(=O)NCC1(O)CSCCSC1 +460235,CCOc1ccccc1NC(=O)NCC1(O)CSCCSC1,387.10539,[M+FA]-,20.0,val,CCOc1ccccc1NC(=O)NCC1(O)CSCCSC1 +460236,CCOc1ccccc1NC(=O)NCC1(O)CSCCSC1,387.10539,[M+FA]-,15.0,val,CCOc1ccccc1NC(=O)NCC1(O)CSCCSC1 +460237,CCOc1ccccc1NC(=O)NCC1(O)CSCCSC1,387.10539,[M+FA]-,20.0,val,CCOc1ccccc1NC(=O)NCC1(O)CSCCSC1 +460238,CCOc1ccccc1NC(=O)NCC1(O)CSCCSC1,387.10539,[M+FA]-,60.0,val,CCOc1ccccc1NC(=O)NCC1(O)CSCCSC1 +460239,CCOc1ccccc1NC(=O)NCC1(O)CSCCSC1,325.1039,[M+H-H2O]+,20.0,val,CCOc1ccccc1NC(=O)NCC1(O)CSCCSC1 +460240,CCOc1ccccc1NC(=O)NCC1(O)CSCCSC1,325.1039,[M+H-H2O]+,20.0,val,CCOc1ccccc1NC(=O)NCC1(O)CSCCSC1 +460241,CCOc1ccccc1NC(=O)NCC1(O)CSCCSC1,325.1039,[M+H-H2O]+,60.0,val,CCOc1ccccc1NC(=O)NCC1(O)CSCCSC1 +460242,CCOc1ccccc1NC(=O)NCC1(O)CSCCSC1,325.1039,[M+H-H2O]+,30.0,val,CCOc1ccccc1NC(=O)NCC1(O)CSCCSC1 +460243,CCOc1ccccc1NC(=O)NCC1(O)CSCCSC1,325.1039,[M+H-H2O]+,20.0,val,CCOc1ccccc1NC(=O)NCC1(O)CSCCSC1 +460244,CCOc1ccccc1NC(=O)NCC1(O)CSCCSC1,343.11446,[M+H]+,15.0,val,CCOc1ccccc1NC(=O)NCC1(O)CSCCSC1 +460245,CCOc1ccccc1NC(=O)NCC1(O)CSCCSC1,343.11446,[M+H]+,15.0,val,CCOc1ccccc1NC(=O)NCC1(O)CSCCSC1 +460246,CCOc1ccccc1NC(=O)NCC1(O)CSCCSC1,343.11446,[M+H]+,20.0,val,CCOc1ccccc1NC(=O)NCC1(O)CSCCSC1 +460247,CCOc1ccccc1NC(=O)NCC1(O)CSCCSC1,343.11446,[M+H]+,60.0,val,CCOc1ccccc1NC(=O)NCC1(O)CSCCSC1 +460248,CCOc1ccccc1NC(=O)NCC1(O)CSCCSC1,343.11446,[M+H]+,15.0,val,CCOc1ccccc1NC(=O)NCC1(O)CSCCSC1 +460249,CN(CC(=O)N1CCSC(c2ccccc2)CC1)S(C)(=O)=O,343.11446,[M+H]+,20.0,val,CN(CC(=O)N1CCSC(c2ccccc2)CC1)S(C)(=O)=O +460250,CN(CC(=O)N1CCSC(c2ccccc2)CC1)S(C)(=O)=O,343.11446,[M+H]+,20.0,val,CN(CC(=O)N1CCSC(c2ccccc2)CC1)S(C)(=O)=O +460251,CN(CC(=O)N1CCSC(c2ccccc2)CC1)S(C)(=O)=O,343.11446,[M+H]+,60.0,val,CN(CC(=O)N1CCSC(c2ccccc2)CC1)S(C)(=O)=O +460252,CN(CC(=O)N1CCSC(c2ccccc2)CC1)S(C)(=O)=O,343.11446,[M+H]+,30.0,val,CN(CC(=O)N1CCSC(c2ccccc2)CC1)S(C)(=O)=O +460253,CN(CC(=O)N1CCSC(c2ccccc2)CC1)S(C)(=O)=O,343.11446,[M+H]+,20.0,val,CN(CC(=O)N1CCSC(c2ccccc2)CC1)S(C)(=O)=O +460254,CN(CC(=O)N1CCSC(c2ccccc2)CC1)S(C)(=O)=O,343.11446,[M+H]+,30.0,val,CN(CC(=O)N1CCSC(c2ccccc2)CC1)S(C)(=O)=O +460255,CN(CC(=O)N1CCSC(c2ccccc2)CC1)S(C)(=O)=O,343.11446,[M+H]+,20.0,val,CN(CC(=O)N1CCSC(c2ccccc2)CC1)S(C)(=O)=O +460256,CN(CC(=O)N1CCSC(c2ccccc2)CC1)S(C)(=O)=O,343.11446,[M+H]+,60.0,val,CN(CC(=O)N1CCSC(c2ccccc2)CC1)S(C)(=O)=O +460257,CC(C)c1cc(NC(=O)N2CCC(Cn3ccnn3)CC2)no1,317.17315,[M-H]-,20.0,val,CC(C)c1cc(NC(=O)N2CCC(Cn3ccnn3)CC2)no1 +460258,CC(C)c1cc(NC(=O)N2CCC(Cn3ccnn3)CC2)no1,317.17315,[M-H]-,20.0,val,CC(C)c1cc(NC(=O)N2CCC(Cn3ccnn3)CC2)no1 +460259,CC(C)c1cc(NC(=O)N2CCC(Cn3ccnn3)CC2)no1,317.17315,[M-H]-,60.0,val,CC(C)c1cc(NC(=O)N2CCC(Cn3ccnn3)CC2)no1 +460260,CC(C)c1cc(NC(=O)N2CCC(Cn3ccnn3)CC2)no1,317.17315,[M-H]-,30.0,val,CC(C)c1cc(NC(=O)N2CCC(Cn3ccnn3)CC2)no1 +460261,CC(C)c1cc(NC(=O)N2CCC(Cn3ccnn3)CC2)no1,317.17315,[M-H]-,20.0,val,CC(C)c1cc(NC(=O)N2CCC(Cn3ccnn3)CC2)no1 +460262,CC(C)c1cc(NC(=O)N2CCC(Cn3ccnn3)CC2)no1,317.17315,[M-H]-,60.0,val,CC(C)c1cc(NC(=O)N2CCC(Cn3ccnn3)CC2)no1 +460263,CC(C)c1cc(NC(=O)N2CCC(Cn3ccnn3)CC2)no1,317.17315,[M-H]-,30.0,val,CC(C)c1cc(NC(=O)N2CCC(Cn3ccnn3)CC2)no1 +460264,CC(C)c1cc(NC(=O)N2CCC(Cn3ccnn3)CC2)no1,317.17315,[M-H]-,20.0,val,CC(C)c1cc(NC(=O)N2CCC(Cn3ccnn3)CC2)no1 +460265,CC(C)c1cc(NC(=O)N2CCC(Cn3ccnn3)CC2)no1,353.14983,[M+Cl]-,20.0,val,CC(C)c1cc(NC(=O)N2CCC(Cn3ccnn3)CC2)no1 +460266,CC(C)c1cc(NC(=O)N2CCC(Cn3ccnn3)CC2)no1,353.14983,[M+Cl]-,15.0,val,CC(C)c1cc(NC(=O)N2CCC(Cn3ccnn3)CC2)no1 +460267,CC(C)c1cc(NC(=O)N2CCC(Cn3ccnn3)CC2)no1,353.14983,[M+Cl]-,20.0,val,CC(C)c1cc(NC(=O)N2CCC(Cn3ccnn3)CC2)no1 +460268,CC(C)c1cc(NC(=O)N2CCC(Cn3ccnn3)CC2)no1,319.1877,[M+H]+,20.0,val,CC(C)c1cc(NC(=O)N2CCC(Cn3ccnn3)CC2)no1 +460269,CC(C)c1cc(NC(=O)N2CCC(Cn3ccnn3)CC2)no1,319.1877,[M+H]+,20.0,val,CC(C)c1cc(NC(=O)N2CCC(Cn3ccnn3)CC2)no1 +460270,CC(C)c1cc(NC(=O)N2CCC(Cn3ccnn3)CC2)no1,319.1877,[M+H]+,60.0,val,CC(C)c1cc(NC(=O)N2CCC(Cn3ccnn3)CC2)no1 +460271,CC(C)c1cc(NC(=O)N2CCC(Cn3ccnn3)CC2)no1,319.1877,[M+H]+,15.0,val,CC(C)c1cc(NC(=O)N2CCC(Cn3ccnn3)CC2)no1 +460272,CC(C)c1cc(NC(=O)N2CCC(Cn3ccnn3)CC2)no1,319.1877,[M+H]+,20.0,val,CC(C)c1cc(NC(=O)N2CCC(Cn3ccnn3)CC2)no1 +460273,COc1nccnc1N(C)CC1CCN(Cc2nocn2)CC1,319.1877,[M+H]+,20.0,val,COc1nccnc1N(C)CC1CCN(Cc2ncon2)CC1 +460274,COc1nccnc1N(C)CC1CCN(Cc2nocn2)CC1,319.1877,[M+H]+,20.0,val,COc1nccnc1N(C)CC1CCN(Cc2ncon2)CC1 +460275,COc1nccnc1N(C)CC1CCN(Cc2nocn2)CC1,319.1877,[M+H]+,60.0,val,COc1nccnc1N(C)CC1CCN(Cc2ncon2)CC1 +460276,COc1nccnc1N(C)CC1CCN(Cc2nocn2)CC1,319.1877,[M+H]+,15.0,val,COc1nccnc1N(C)CC1CCN(Cc2ncon2)CC1 +460277,COc1nccnc1N(C)CC1CCN(Cc2nocn2)CC1,319.1877,[M+H]+,20.0,val,COc1nccnc1N(C)CC1CCN(Cc2ncon2)CC1 +460278,COc1nccnc1N(C)CC1CCN(Cc2nocn2)CC1,319.1877,[M+H]+,60.0,val,COc1nccnc1N(C)CC1CCN(Cc2ncon2)CC1 +460279,COc1nccnc1N(C)CC1CCN(Cc2nocn2)CC1,319.1877,[M+H]+,15.0,val,COc1nccnc1N(C)CC1CCN(Cc2ncon2)CC1 +460280,COc1nccnc1N(C)CC1CCN(Cc2nocn2)CC1,319.1877,[M+H]+,20.0,val,COc1nccnc1N(C)CC1CCN(Cc2ncon2)CC1 +460281,CCCCn1c(=O)[nH]c(=O)c2c1nc(CN1CCNC(=O)C1)n2C,335.18261,[M+H]+,20.0,val,CCCCn1c(=O)[nH]c(=O)c2c1nc(CN1CCNC(=O)C1)n2C +460282,CCCCn1c(=O)[nH]c(=O)c2c1nc(CN1CCNC(=O)C1)n2C,335.18261,[M+H]+,20.0,val,CCCCn1c(=O)[nH]c(=O)c2c1nc(CN1CCNC(=O)C1)n2C +460283,CCCCn1c(=O)[nH]c(=O)c2c1nc(CN1CCNC(=O)C1)n2C,335.18261,[M+H]+,60.0,val,CCCCn1c(=O)[nH]c(=O)c2c1nc(CN1CCNC(=O)C1)n2C +460284,CCCCn1c(=O)[nH]c(=O)c2c1nc(CN1CCNC(=O)C1)n2C,335.18261,[M+H]+,15.0,val,CCCCn1c(=O)[nH]c(=O)c2c1nc(CN1CCNC(=O)C1)n2C +460285,CCCCn1c(=O)[nH]c(=O)c2c1nc(CN1CCNC(=O)C1)n2C,335.18261,[M+H]+,20.0,val,CCCCn1c(=O)[nH]c(=O)c2c1nc(CN1CCNC(=O)C1)n2C +460286,CN(C)c1nccnc1OC1CCCN(C(=O)N2CCNC2=O)C1,335.18261,[M+H]+,20.0,val,CN(C)c1nccnc1OC1CCCN(C(=O)N2CCNC2=O)C1 +460287,CN(C)c1nccnc1OC1CCCN(C(=O)N2CCNC2=O)C1,335.18261,[M+H]+,20.0,val,CN(C)c1nccnc1OC1CCCN(C(=O)N2CCNC2=O)C1 +460288,CN(C)c1nccnc1OC1CCCN(C(=O)N2CCNC2=O)C1,335.18261,[M+H]+,45.0,val,CN(C)c1nccnc1OC1CCCN(C(=O)N2CCNC2=O)C1 +460289,CN(C)c1nccnc1OC1CCCN(C(=O)N2CCNC2=O)C1,335.18261,[M+H]+,60.0,val,CN(C)c1nccnc1OC1CCCN(C(=O)N2CCNC2=O)C1 +460290,CN(C)c1nccnc1OC1CCCN(C(=O)N2CCNC2=O)C1,335.18261,[M+H]+,20.0,val,CN(C)c1nccnc1OC1CCCN(C(=O)N2CCNC2=O)C1 +460291,CN(C)c1nccnc1OC1CCCN(C(=O)N2CCNC2=O)C1,335.18261,[M+H]+,20.0,val,CN(C)c1nccnc1OC1CCCN(C(=O)N2CCNC2=O)C1 +460292,CN(C)c1nccnc1OC1CCCN(C(=O)N2CCNC2=O)C1,335.18261,[M+H]+,20.0,val,CN(C)c1nccnc1OC1CCCN(C(=O)N2CCNC2=O)C1 +460293,CN(C)c1nccnc1OC1CCCN(C(=O)N2CCNC2=O)C1,335.18261,[M+H]+,60.0,val,CN(C)c1nccnc1OC1CCCN(C(=O)N2CCNC2=O)C1 +460294,CN(C)c1nccnc1OC1CCCN(C(=O)N2CCNC2=O)C1,335.18261,[M+H]+,30.0,val,CN(C)c1nccnc1OC1CCCN(C(=O)N2CCNC2=O)C1 +460295,CN(C)c1nccnc1OC1CCCN(C(=O)N2CCNC2=O)C1,335.18261,[M+H]+,20.0,val,CN(C)c1nccnc1OC1CCCN(C(=O)N2CCNC2=O)C1 +460296,Cc1cc(=O)n(CC(=O)NCc2nc(N(C)C)nc(N(C)C)n2)cn1,347.19385,[M+H]+,20.0,val,Cc1cc(=O)n(CC(=O)NCc2nc(N(C)C)nc(N(C)C)n2)cn1 +460297,Cc1cc(=O)n(CC(=O)NCc2nc(N(C)C)nc(N(C)C)n2)cn1,347.19385,[M+H]+,20.0,val,Cc1cc(=O)n(CC(=O)NCc2nc(N(C)C)nc(N(C)C)n2)cn1 +460298,Cc1cc(=O)n(CC(=O)NCc2nc(N(C)C)nc(N(C)C)n2)cn1,347.19385,[M+H]+,45.0,val,Cc1cc(=O)n(CC(=O)NCc2nc(N(C)C)nc(N(C)C)n2)cn1 +460299,Cc1cc(=O)n(CC(=O)NCc2nc(N(C)C)nc(N(C)C)n2)cn1,347.19385,[M+H]+,60.0,val,Cc1cc(=O)n(CC(=O)NCc2nc(N(C)C)nc(N(C)C)n2)cn1 +460300,Cc1cc(=O)n(CC(=O)NCc2nc(N(C)C)nc(N(C)C)n2)cn1,347.19385,[M+H]+,20.0,val,Cc1cc(=O)n(CC(=O)NCc2nc(N(C)C)nc(N(C)C)n2)cn1 +460301,Cc1cc(=O)n(CC(=O)NCc2nc(N(C)C)nc(N(C)C)n2)cn1,347.19385,[M+H]+,45.0,val,Cc1cc(=O)n(CC(=O)NCc2nc(N(C)C)nc(N(C)C)n2)cn1 +460302,Cc1cc(=O)n(CC(=O)NCc2nc(N(C)C)nc(N(C)C)n2)cn1,347.19385,[M+H]+,60.0,val,Cc1cc(=O)n(CC(=O)NCc2nc(N(C)C)nc(N(C)C)n2)cn1 +460303,Cc1cc(=O)n(CC(=O)NCc2nc(N(C)C)nc(N(C)C)n2)cn1,347.19385,[M+H]+,20.0,val,Cc1cc(=O)n(CC(=O)NCc2nc(N(C)C)nc(N(C)C)n2)cn1 +460304,NC(=O)CC[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,473.12086,[M-H]-,20.0,val,NC(=O)CC[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O +460305,NC(=O)CC[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,473.12086,[M-H]-,20.0,val,NC(=O)CC[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O +460306,NC(=O)CC[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,473.12086,[M-H]-,60.0,val,NC(=O)CC[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O +460307,NC(=O)CC[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,473.12086,[M-H]-,30.0,val,NC(=O)CC[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O +460308,NC(=O)CC[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,473.12086,[M-H]-,20.0,val,NC(=O)CC[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O +460309,NC(=O)CC[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,475.13541,[M+H]+,20.0,val,NC(=O)CC[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O +460310,NC(=O)CC[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,475.13541,[M+H]+,20.0,val,NC(=O)CC[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O +460311,NC(=O)CC[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,475.13541,[M+H]+,60.0,val,NC(=O)CC[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O +460312,NC(=O)CC[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,475.13541,[M+H]+,15.0,val,NC(=O)CC[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O +460313,NC(=O)CC[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,475.13541,[M+H]+,20.0,val,NC(=O)CC[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O +460314,C=CCOCC(O)Cn1c(NCC(C)O)nc2c1c(=O)[nH]c(=O)n2C,352.16264,[M-H]-,20.0,val,C=CCOCC(O)Cn1c(NCC(C)O)nc2c1c(=O)[nH]c(=O)n2C +460315,C=CCOCC(O)Cn1c(NCC(C)O)nc2c1c(=O)[nH]c(=O)n2C,352.16264,[M-H]-,20.0,val,C=CCOCC(O)Cn1c(NCC(C)O)nc2c1c(=O)[nH]c(=O)n2C +460316,C=CCOCC(O)Cn1c(NCC(C)O)nc2c1c(=O)[nH]c(=O)n2C,352.16264,[M-H]-,60.0,val,C=CCOCC(O)Cn1c(NCC(C)O)nc2c1c(=O)[nH]c(=O)n2C +460317,C=CCOCC(O)Cn1c(NCC(C)O)nc2c1c(=O)[nH]c(=O)n2C,352.16264,[M-H]-,30.0,val,C=CCOCC(O)Cn1c(NCC(C)O)nc2c1c(=O)[nH]c(=O)n2C +460318,C=CCOCC(O)Cn1c(NCC(C)O)nc2c1c(=O)[nH]c(=O)n2C,352.16264,[M-H]-,20.0,val,C=CCOCC(O)Cn1c(NCC(C)O)nc2c1c(=O)[nH]c(=O)n2C +460319,C=CCOCC(O)Cn1c(NCC(C)O)nc2c1c(=O)[nH]c(=O)n2C,354.17719,[M+H]+,20.0,val,C=CCOCC(O)Cn1c(NCC(C)O)nc2c1c(=O)[nH]c(=O)n2C +460320,C=CCOCC(O)Cn1c(NCC(C)O)nc2c1c(=O)[nH]c(=O)n2C,354.17719,[M+H]+,20.0,val,C=CCOCC(O)Cn1c(NCC(C)O)nc2c1c(=O)[nH]c(=O)n2C +460321,C=CCOCC(O)Cn1c(NCC(C)O)nc2c1c(=O)[nH]c(=O)n2C,354.17719,[M+H]+,60.0,val,C=CCOCC(O)Cn1c(NCC(C)O)nc2c1c(=O)[nH]c(=O)n2C +460322,C=CCOCC(O)Cn1c(NCC(C)O)nc2c1c(=O)[nH]c(=O)n2C,354.17719,[M+H]+,30.0,val,C=CCOCC(O)Cn1c(NCC(C)O)nc2c1c(=O)[nH]c(=O)n2C +460323,C=CCOCC(O)Cn1c(NCC(C)O)nc2c1c(=O)[nH]c(=O)n2C,354.17719,[M+H]+,20.0,val,C=CCOCC(O)Cn1c(NCC(C)O)nc2c1c(=O)[nH]c(=O)n2C +460324,C=CCOCC(O)Cn1c(NCC(C)O)nc2c1c(=O)[nH]c(=O)n2C,354.17719,[M+H]+,60.0,val,C=CCOCC(O)Cn1c(NCC(C)O)nc2c1c(=O)[nH]c(=O)n2C +460325,C=CCOCC(O)Cn1c(NCC(C)O)nc2c1c(=O)[nH]c(=O)n2C,354.17719,[M+H]+,30.0,val,C=CCOCC(O)Cn1c(NCC(C)O)nc2c1c(=O)[nH]c(=O)n2C +460326,C=CCOCC(O)Cn1c(NCC(C)O)nc2c1c(=O)[nH]c(=O)n2C,354.17719,[M+H]+,20.0,val,C=CCOCC(O)Cn1c(NCC(C)O)nc2c1c(=O)[nH]c(=O)n2C +460327,C1=C2CCCN[C@H]2[C@@H]2C[C@H]1[C@H]1CCCCN1C2,233.20122,[M+H]+,20.0,val,C1=C2CCCN[C@H]2[C@@H]2C[C@H]1[C@H]1CCCCN1C2 +460328,C1=C2CCCN[C@H]2[C@@H]2C[C@H]1[C@H]1CCCCN1C2,233.20122,[M+H]+,20.0,val,C1=C2CCCN[C@H]2[C@@H]2C[C@H]1[C@H]1CCCCN1C2 +460329,C1=C2CCCN[C@H]2[C@@H]2C[C@H]1[C@H]1CCCCN1C2,233.20122,[M+H]+,60.0,val,C1=C2CCCN[C@H]2[C@@H]2C[C@H]1[C@H]1CCCCN1C2 +460330,C1=C2CCCN[C@H]2[C@@H]2C[C@H]1[C@H]1CCCCN1C2,233.20122,[M+H]+,20.0,val,C1=C2CCCN[C@H]2[C@@H]2C[C@H]1[C@H]1CCCCN1C2 +460331,C1=C2CCCN[C@H]2[C@@H]2C[C@H]1[C@H]1CCCCN1C2,233.20122,[M+H]+,60.0,val,C1=C2CCCN[C@H]2[C@@H]2C[C@H]1[C@H]1CCCCN1C2 +460332,C1=C2CCCN[C@H]2[C@@H]2C[C@H]1[C@H]1CCCCN1C2,233.20122,[M+H]+,20.0,val,C1=C2CCCN[C@H]2[C@@H]2C[C@H]1[C@H]1CCCCN1C2 +460333,O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1,565.04774,[M-H]-,30.0,val,O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1 +460334,O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1,565.04774,[M-H]-,30.0,val,O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1 +460335,O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1,565.04774,[M-H]-,60.0,val,O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1 +460336,O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1,565.04774,[M-H]-,20.0,val,O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1 +460337,O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1,565.04774,[M-H]-,30.0,val,O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1 +460338,O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1,589.04424,[M+Na]+,20.0,val,O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1 +460339,O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1,589.04424,[M+Na]+,20.0,val,O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1 +460340,O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1,589.04424,[M+Na]+,60.0,val,O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1 +460341,O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1,589.04424,[M+Na]+,20.0,val,O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1 +460342,CCS(=O)(=O)N1CCc2ccc(NS(=O)(=O)CC(C)C)cc2C1,359.11047,[M-H]-,20.0,val,CCS(=O)(=O)N1CCc2ccc(NS(=O)(=O)CC(C)C)cc2C1 +460343,CCS(=O)(=O)N1CCc2ccc(NS(=O)(=O)CC(C)C)cc2C1,359.11047,[M-H]-,20.0,val,CCS(=O)(=O)N1CCc2ccc(NS(=O)(=O)CC(C)C)cc2C1 +460344,CCS(=O)(=O)N1CCc2ccc(NS(=O)(=O)CC(C)C)cc2C1,359.11047,[M-H]-,45.0,val,CCS(=O)(=O)N1CCc2ccc(NS(=O)(=O)CC(C)C)cc2C1 +460345,CCS(=O)(=O)N1CCc2ccc(NS(=O)(=O)CC(C)C)cc2C1,359.11047,[M-H]-,60.0,val,CCS(=O)(=O)N1CCc2ccc(NS(=O)(=O)CC(C)C)cc2C1 +460346,CCS(=O)(=O)N1CCc2ccc(NS(=O)(=O)CC(C)C)cc2C1,359.11047,[M-H]-,20.0,val,CCS(=O)(=O)N1CCc2ccc(NS(=O)(=O)CC(C)C)cc2C1 +460347,CCS(=O)(=O)N1CCc2ccc(NS(=O)(=O)CC(C)C)cc2C1,359.11047,[M-H]-,60.0,val,CCS(=O)(=O)N1CCc2ccc(NS(=O)(=O)CC(C)C)cc2C1 +460348,CCS(=O)(=O)N1CCc2ccc(NS(=O)(=O)CC(C)C)cc2C1,359.11047,[M-H]-,20.0,val,CCS(=O)(=O)N1CCc2ccc(NS(=O)(=O)CC(C)C)cc2C1 +460349,CCNC(=O)N1CCCCC1c1nnc(C2CCOCC2)o1,307.17757,[M-H]-,20.0,val,CCNC(=O)N1CCCCC1c1nnc(C2CCOCC2)o1 +460350,CCNC(=O)N1CCCCC1c1nnc(C2CCOCC2)o1,307.17757,[M-H]-,20.0,val,CCNC(=O)N1CCCCC1c1nnc(C2CCOCC2)o1 +460351,CCNC(=O)N1CCCCC1c1nnc(C2CCOCC2)o1,307.17757,[M-H]-,60.0,val,CCNC(=O)N1CCCCC1c1nnc(C2CCOCC2)o1 +460352,CCNC(=O)N1CCCCC1c1nnc(C2CCOCC2)o1,307.17757,[M-H]-,30.0,val,CCNC(=O)N1CCCCC1c1nnc(C2CCOCC2)o1 +460353,CCNC(=O)N1CCCCC1c1nnc(C2CCOCC2)o1,307.17757,[M-H]-,20.0,val,CCNC(=O)N1CCCCC1c1nnc(C2CCOCC2)o1 +460354,CCNC(=O)N1CCCCC1c1nnc(C2CCOCC2)o1,307.17757,[M-H]-,60.0,val,CCNC(=O)N1CCCCC1c1nnc(C2CCOCC2)o1 +460355,CCNC(=O)N1CCCCC1c1nnc(C2CCOCC2)o1,307.17757,[M-H]-,30.0,val,CCNC(=O)N1CCCCC1c1nnc(C2CCOCC2)o1 +460356,CCNC(=O)N1CCCCC1c1nnc(C2CCOCC2)o1,307.17757,[M-H]-,20.0,val,CCNC(=O)N1CCCCC1c1nnc(C2CCOCC2)o1 +460357,CCNC(=O)N1CCCCC1c1nnc(C2CCOCC2)o1,343.15424,[M+Cl]-,20.0,val,CCNC(=O)N1CCCCC1c1nnc(C2CCOCC2)o1 +460358,CCNC(=O)N1CCCCC1c1nnc(C2CCOCC2)o1,343.15424,[M+Cl]-,20.0,val,CCNC(=O)N1CCCCC1c1nnc(C2CCOCC2)o1 +460359,CCNC(=O)N1CCCCC1c1nnc(C2CCOCC2)o1,343.15424,[M+Cl]-,15.0,val,CCNC(=O)N1CCCCC1c1nnc(C2CCOCC2)o1 +460360,CCNC(=O)N1CCCCC1c1nnc(C2CCOCC2)o1,343.15424,[M+Cl]-,20.0,val,CCNC(=O)N1CCCCC1c1nnc(C2CCOCC2)o1 +460361,CCNC(=O)N1CCCCC1c1nnc(C2CCOCC2)o1,353.18304,[M+FA]-,20.0,val,CCNC(=O)N1CCCCC1c1nnc(C2CCOCC2)o1 +460362,CCNC(=O)N1CCCCC1c1nnc(C2CCOCC2)o1,353.18304,[M+FA]-,20.0,val,CCNC(=O)N1CCCCC1c1nnc(C2CCOCC2)o1 +460363,CCNC(=O)N1CCCCC1c1nnc(C2CCOCC2)o1,353.18304,[M+FA]-,60.0,val,CCNC(=O)N1CCCCC1c1nnc(C2CCOCC2)o1 +460364,CCNC(=O)N1CCCCC1c1nnc(C2CCOCC2)o1,353.18304,[M+FA]-,15.0,val,CCNC(=O)N1CCCCC1c1nnc(C2CCOCC2)o1 +460365,CCNC(=O)N1CCCCC1c1nnc(C2CCOCC2)o1,353.18304,[M+FA]-,20.0,val,CCNC(=O)N1CCCCC1c1nnc(C2CCOCC2)o1 +460366,CC(C)(C)n1cc(CNC(=O)NCC2CCC2)c(=O)[nH]c1=O,307.17757,[M-H]-,20.0,val,CC(C)(C)n1cc(CNC(=O)NCC2CCC2)c(=O)[nH]c1=O +460367,CC(C)(C)n1cc(CNC(=O)NCC2CCC2)c(=O)[nH]c1=O,307.17757,[M-H]-,20.0,val,CC(C)(C)n1cc(CNC(=O)NCC2CCC2)c(=O)[nH]c1=O +460368,CC(C)(C)n1cc(CNC(=O)NCC2CCC2)c(=O)[nH]c1=O,307.17757,[M-H]-,60.0,val,CC(C)(C)n1cc(CNC(=O)NCC2CCC2)c(=O)[nH]c1=O +460369,CC(C)(C)n1cc(CNC(=O)NCC2CCC2)c(=O)[nH]c1=O,307.17757,[M-H]-,15.0,val,CC(C)(C)n1cc(CNC(=O)NCC2CCC2)c(=O)[nH]c1=O +460370,CC(C)(C)n1cc(CNC(=O)NCC2CCC2)c(=O)[nH]c1=O,307.17757,[M-H]-,20.0,val,CC(C)(C)n1cc(CNC(=O)NCC2CCC2)c(=O)[nH]c1=O +460371,CC(C)(C)n1cc(CNC(=O)NCC2CCC2)c(=O)[nH]c1=O,307.17757,[M-H]-,60.0,val,CC(C)(C)n1cc(CNC(=O)NCC2CCC2)c(=O)[nH]c1=O +460372,CC(C)(C)n1cc(CNC(=O)NCC2CCC2)c(=O)[nH]c1=O,307.17757,[M-H]-,15.0,val,CC(C)(C)n1cc(CNC(=O)NCC2CCC2)c(=O)[nH]c1=O +460373,CC(C)(C)n1cc(CNC(=O)NCC2CCC2)c(=O)[nH]c1=O,307.17757,[M-H]-,20.0,val,CC(C)(C)n1cc(CNC(=O)NCC2CCC2)c(=O)[nH]c1=O +460374,CC(C)(C)n1cc(CNC(=O)NCC2CCC2)c(=O)[nH]c1=O,343.15424,[M+Cl]-,20.0,val,CC(C)(C)n1cc(CNC(=O)NCC2CCC2)c(=O)[nH]c1=O +460375,CC(C)(C)n1cc(CNC(=O)NCC2CCC2)c(=O)[nH]c1=O,343.15424,[M+Cl]-,20.0,val,CC(C)(C)n1cc(CNC(=O)NCC2CCC2)c(=O)[nH]c1=O +460376,CC(C)(C)n1cc(CNC(=O)NCC2CCC2)c(=O)[nH]c1=O,343.15424,[M+Cl]-,15.0,val,CC(C)(C)n1cc(CNC(=O)NCC2CCC2)c(=O)[nH]c1=O +460377,CC(C)(C)n1cc(CNC(=O)NCC2CCC2)c(=O)[nH]c1=O,343.15424,[M+Cl]-,60.0,val,CC(C)(C)n1cc(CNC(=O)NCC2CCC2)c(=O)[nH]c1=O +460378,CC(C)(C)n1cc(CNC(=O)NCC2CCC2)c(=O)[nH]c1=O,343.15424,[M+Cl]-,20.0,val,CC(C)(C)n1cc(CNC(=O)NCC2CCC2)c(=O)[nH]c1=O +460379,CC(C)(C)n1cc(CNC(=O)NCC2CCC2)c(=O)[nH]c1=O,353.18304,[M+FA]-,20.0,val,CC(C)(C)n1cc(CNC(=O)NCC2CCC2)c(=O)[nH]c1=O +460380,CC(C)(C)n1cc(CNC(=O)NCC2CCC2)c(=O)[nH]c1=O,353.18304,[M+FA]-,20.0,val,CC(C)(C)n1cc(CNC(=O)NCC2CCC2)c(=O)[nH]c1=O +460381,CC(C)(C)n1cc(CNC(=O)NCC2CCC2)c(=O)[nH]c1=O,353.18304,[M+FA]-,60.0,val,CC(C)(C)n1cc(CNC(=O)NCC2CCC2)c(=O)[nH]c1=O +460382,CC(C)(C)n1cc(CNC(=O)NCC2CCC2)c(=O)[nH]c1=O,353.18304,[M+FA]-,15.0,val,CC(C)(C)n1cc(CNC(=O)NCC2CCC2)c(=O)[nH]c1=O +460383,CC(C)(C)n1cc(CNC(=O)NCC2CCC2)c(=O)[nH]c1=O,353.18304,[M+FA]-,20.0,val,CC(C)(C)n1cc(CNC(=O)NCC2CCC2)c(=O)[nH]c1=O +460384,O=C(Nc1cn(CC2CCCO2)nc1)NC1CCC(O)CC1,353.18304,[M+FA]-,20.0,val,O=C(Nc1cnn(CC2CCCO2)c1)NC1CCC(O)CC1 +460385,O=C(Nc1cn(CC2CCCO2)nc1)NC1CCC(O)CC1,353.18304,[M+FA]-,20.0,val,O=C(Nc1cnn(CC2CCCO2)c1)NC1CCC(O)CC1 +460386,O=C(Nc1cn(CC2CCCO2)nc1)NC1CCC(O)CC1,353.18304,[M+FA]-,60.0,val,O=C(Nc1cnn(CC2CCCO2)c1)NC1CCC(O)CC1 +460387,O=C(Nc1cn(CC2CCCO2)nc1)NC1CCC(O)CC1,353.18304,[M+FA]-,15.0,val,O=C(Nc1cnn(CC2CCCO2)c1)NC1CCC(O)CC1 +460388,O=C(Nc1cn(CC2CCCO2)nc1)NC1CCC(O)CC1,353.18304,[M+FA]-,20.0,val,O=C(Nc1cnn(CC2CCCO2)c1)NC1CCC(O)CC1 +460389,COCC1(O)CCN(C(=O)NC2CCc3c(cn[nH]3)C2)CC1,309.19212,[M+H]+,20.0,val,COCC1(O)CCN(C(=O)NC2CCc3[nH]ncc3C2)CC1 +460390,COCC1(O)CCN(C(=O)NC2CCc3c(cn[nH]3)C2)CC1,309.19212,[M+H]+,20.0,val,COCC1(O)CCN(C(=O)NC2CCc3[nH]ncc3C2)CC1 +460391,COCC1(O)CCN(C(=O)NC2CCc3c(cn[nH]3)C2)CC1,309.19212,[M+H]+,60.0,val,COCC1(O)CCN(C(=O)NC2CCc3[nH]ncc3C2)CC1 +460392,COCC1(O)CCN(C(=O)NC2CCc3c(cn[nH]3)C2)CC1,309.19212,[M+H]+,15.0,val,COCC1(O)CCN(C(=O)NC2CCc3[nH]ncc3C2)CC1 +460393,COCC1(O)CCN(C(=O)NC2CCc3c(cn[nH]3)C2)CC1,309.19212,[M+H]+,20.0,val,COCC1(O)CCN(C(=O)NC2CCc3[nH]ncc3C2)CC1 +460394,CCC(O)CN1CCN(C(=O)Nc2nc(OC)ccc2)CC1,309.19212,[M+H]+,20.0,val,CCC(O)CN1CCN(C(=O)Nc2cccc(OC)n2)CC1 +460395,CCC(O)CN1CCN(C(=O)Nc2nc(OC)ccc2)CC1,309.19212,[M+H]+,20.0,val,CCC(O)CN1CCN(C(=O)Nc2cccc(OC)n2)CC1 +460396,CCC(O)CN1CCN(C(=O)Nc2nc(OC)ccc2)CC1,309.19212,[M+H]+,60.0,val,CCC(O)CN1CCN(C(=O)Nc2cccc(OC)n2)CC1 +460397,CCC(O)CN1CCN(C(=O)Nc2nc(OC)ccc2)CC1,309.19212,[M+H]+,15.0,val,CCC(O)CN1CCN(C(=O)Nc2cccc(OC)n2)CC1 +460398,CCC(O)CN1CCN(C(=O)Nc2nc(OC)ccc2)CC1,309.19212,[M+H]+,20.0,val,CCC(O)CN1CCN(C(=O)Nc2cccc(OC)n2)CC1 +460399,CCNC(=O)N1CCCCC1c1nnc(C2CCOCC2)o1,309.19212,[M+H]+,20.0,val,CCNC(=O)N1CCCCC1c1nnc(C2CCOCC2)o1 +460400,CCNC(=O)N1CCCCC1c1nnc(C2CCOCC2)o1,309.19212,[M+H]+,20.0,val,CCNC(=O)N1CCCCC1c1nnc(C2CCOCC2)o1 +460401,CCNC(=O)N1CCCCC1c1nnc(C2CCOCC2)o1,309.19212,[M+H]+,60.0,val,CCNC(=O)N1CCCCC1c1nnc(C2CCOCC2)o1 +460402,CCNC(=O)N1CCCCC1c1nnc(C2CCOCC2)o1,309.19212,[M+H]+,30.0,val,CCNC(=O)N1CCCCC1c1nnc(C2CCOCC2)o1 +460403,CCNC(=O)N1CCCCC1c1nnc(C2CCOCC2)o1,309.19212,[M+H]+,20.0,val,CCNC(=O)N1CCCCC1c1nnc(C2CCOCC2)o1 +460404,O=C(Nc1cn(CC2CCCO2)nc1)NC1CCC(O)CC1,309.19212,[M+H]+,20.0,val,O=C(Nc1cnn(CC2CCCO2)c1)NC1CCC(O)CC1 +460405,O=C(Nc1cn(CC2CCCO2)nc1)NC1CCC(O)CC1,309.19212,[M+H]+,20.0,val,O=C(Nc1cnn(CC2CCCO2)c1)NC1CCC(O)CC1 +460406,O=C(Nc1cn(CC2CCCO2)nc1)NC1CCC(O)CC1,309.19212,[M+H]+,60.0,val,O=C(Nc1cnn(CC2CCCO2)c1)NC1CCC(O)CC1 +460407,O=C(Nc1cn(CC2CCCO2)nc1)NC1CCC(O)CC1,309.19212,[M+H]+,30.0,val,O=C(Nc1cnn(CC2CCCO2)c1)NC1CCC(O)CC1 +460408,O=C(Nc1cn(CC2CCCO2)nc1)NC1CCC(O)CC1,309.19212,[M+H]+,20.0,val,O=C(Nc1cnn(CC2CCCO2)c1)NC1CCC(O)CC1 +460409,Cn1cncc1C1CCN(C(=O)NCC2COCCO2)CC1,309.19212,[M+H]+,20.0,val,Cn1cncc1C1CCN(C(=O)NCC2COCCO2)CC1 +460410,Cn1cncc1C1CCN(C(=O)NCC2COCCO2)CC1,309.19212,[M+H]+,20.0,val,Cn1cncc1C1CCN(C(=O)NCC2COCCO2)CC1 +460411,Cn1cncc1C1CCN(C(=O)NCC2COCCO2)CC1,309.19212,[M+H]+,60.0,val,Cn1cncc1C1CCN(C(=O)NCC2COCCO2)CC1 +460412,Cn1cncc1C1CCN(C(=O)NCC2COCCO2)CC1,309.19212,[M+H]+,20.0,val,Cn1cncc1C1CCN(C(=O)NCC2COCCO2)CC1 +460413,Cn1cncc1C1CCN(C(=O)NCC2COCCO2)CC1,309.19212,[M+H]+,45.0,val,Cn1cncc1C1CCN(C(=O)NCC2COCCO2)CC1 +460414,COC1(C)CCCN(C(=O)Nc2nnc(OC(C)C)cc2)C1,309.19212,[M+H]+,20.0,val,COC1(C)CCCN(C(=O)Nc2ccc(OC(C)C)nn2)C1 +460415,COC1(C)CCCN(C(=O)Nc2nnc(OC(C)C)cc2)C1,309.19212,[M+H]+,20.0,val,COC1(C)CCCN(C(=O)Nc2ccc(OC(C)C)nn2)C1 +460416,COC1(C)CCCN(C(=O)Nc2nnc(OC(C)C)cc2)C1,309.19212,[M+H]+,60.0,val,COC1(C)CCCN(C(=O)Nc2ccc(OC(C)C)nn2)C1 +460417,COC1(C)CCCN(C(=O)Nc2nnc(OC(C)C)cc2)C1,309.19212,[M+H]+,30.0,val,COC1(C)CCCN(C(=O)Nc2ccc(OC(C)C)nn2)C1 +460418,COC1(C)CCCN(C(=O)Nc2nnc(OC(C)C)cc2)C1,309.19212,[M+H]+,20.0,val,COC1(C)CCCN(C(=O)Nc2ccc(OC(C)C)nn2)C1 +460419,COC1(C)CCCN(C(=O)Nc2nnc(OC(C)C)cc2)C1,309.19212,[M+H]+,60.0,val,COC1(C)CCCN(C(=O)Nc2ccc(OC(C)C)nn2)C1 +460420,COC1(C)CCCN(C(=O)Nc2nnc(OC(C)C)cc2)C1,309.19212,[M+H]+,30.0,val,COC1(C)CCCN(C(=O)Nc2ccc(OC(C)C)nn2)C1 +460421,COC1(C)CCCN(C(=O)Nc2nnc(OC(C)C)cc2)C1,309.19212,[M+H]+,20.0,val,COC1(C)CCCN(C(=O)Nc2ccc(OC(C)C)nn2)C1 +460422,COC1(C)CCCN(C(=O)Nc2nnc(OC(C)C)cc2)C1,331.17406,[M+Na]+,20.0,val,COC1(C)CCCN(C(=O)Nc2ccc(OC(C)C)nn2)C1 +460423,COC1(C)CCCN(C(=O)Nc2nnc(OC(C)C)cc2)C1,331.17406,[M+Na]+,20.0,val,COC1(C)CCCN(C(=O)Nc2ccc(OC(C)C)nn2)C1 +460424,CC(C)(C)n1cc(CNC(=O)NCC2CCC2)c(=O)[nH]c1=O,309.19212,[M+H]+,15.0,val,CC(C)(C)n1cc(CNC(=O)NCC2CCC2)c(=O)[nH]c1=O +460425,CC(C)(C)n1cc(CNC(=O)NCC2CCC2)c(=O)[nH]c1=O,309.19212,[M+H]+,15.0,val,CC(C)(C)n1cc(CNC(=O)NCC2CCC2)c(=O)[nH]c1=O +460426,CC(C)(C)n1cc(CNC(=O)NCC2CCC2)c(=O)[nH]c1=O,309.19212,[M+H]+,20.0,val,CC(C)(C)n1cc(CNC(=O)NCC2CCC2)c(=O)[nH]c1=O +460427,CC(C)(C)n1cc(CNC(=O)NCC2CCC2)c(=O)[nH]c1=O,309.19212,[M+H]+,60.0,val,CC(C)(C)n1cc(CNC(=O)NCC2CCC2)c(=O)[nH]c1=O +460428,CC(C)(C)n1cc(CNC(=O)NCC2CCC2)c(=O)[nH]c1=O,309.19212,[M+H]+,15.0,val,CC(C)(C)n1cc(CNC(=O)NCC2CCC2)c(=O)[nH]c1=O +460429,CC(C)(C)n1cc(CNC(=O)NCC2CCC2)c(=O)[nH]c1=O,309.19212,[M+H]+,20.0,val,CC(C)(C)n1cc(CNC(=O)NCC2CCC2)c(=O)[nH]c1=O +460430,CC(C)(C)n1cc(CNC(=O)NCC2CCC2)c(=O)[nH]c1=O,309.19212,[M+H]+,60.0,val,CC(C)(C)n1cc(CNC(=O)NCC2CCC2)c(=O)[nH]c1=O +460431,CC(C)(C)n1cc(CNC(=O)NCC2CCC2)c(=O)[nH]c1=O,309.19212,[M+H]+,15.0,val,CC(C)(C)n1cc(CNC(=O)NCC2CCC2)c(=O)[nH]c1=O +460432,Cc1cc(NC(=O)CN2CCN(CC(O)C3CC3)CC2)no1,309.19212,[M+H]+,20.0,val,Cc1cc(NC(=O)CN2CCN(CC(O)C3CC3)CC2)no1 +460433,Cc1cc(NC(=O)CN2CCN(CC(O)C3CC3)CC2)no1,309.19212,[M+H]+,20.0,val,Cc1cc(NC(=O)CN2CCN(CC(O)C3CC3)CC2)no1 +460434,Cc1cc(NC(=O)CN2CCN(CC(O)C3CC3)CC2)no1,309.19212,[M+H]+,60.0,val,Cc1cc(NC(=O)CN2CCN(CC(O)C3CC3)CC2)no1 +460435,Cc1cc(NC(=O)CN2CCN(CC(O)C3CC3)CC2)no1,309.19212,[M+H]+,30.0,val,Cc1cc(NC(=O)CN2CCN(CC(O)C3CC3)CC2)no1 +460436,Cc1cc(NC(=O)CN2CCN(CC(O)C3CC3)CC2)no1,309.19212,[M+H]+,20.0,val,Cc1cc(NC(=O)CN2CCN(CC(O)C3CC3)CC2)no1 +460437,Cc1cc(NC(=O)CN2CCN(CC(O)C3CC3)CC2)no1,309.19212,[M+H]+,20.0,val,Cc1cc(NC(=O)CN2CCN(CC(O)C3CC3)CC2)no1 +460438,Cc1cc(NC(=O)CN2CCN(CC(O)C3CC3)CC2)no1,309.19212,[M+H]+,30.0,val,Cc1cc(NC(=O)CN2CCN(CC(O)C3CC3)CC2)no1 +460439,Cc1cc(NC(=O)CN2CCN(CC(O)C3CC3)CC2)no1,309.19212,[M+H]+,60.0,val,Cc1cc(NC(=O)CN2CCN(CC(O)C3CC3)CC2)no1 +460440,COC(=O)c1c(NC(=O)NCCCC(C)C)nc2COCCn21,325.18703,[M+H]+,20.0,val,COC(=O)c1c(NC(=O)NCCCC(C)C)nc2n1CCOC2 +460441,COC(=O)c1c(NC(=O)NCCCC(C)C)nc2COCCn21,325.18703,[M+H]+,20.0,val,COC(=O)c1c(NC(=O)NCCCC(C)C)nc2n1CCOC2 +460442,COC(=O)c1c(NC(=O)NCCCC(C)C)nc2COCCn21,325.18703,[M+H]+,60.0,val,COC(=O)c1c(NC(=O)NCCCC(C)C)nc2n1CCOC2 +460443,COC(=O)c1c(NC(=O)NCCCC(C)C)nc2COCCn21,325.18703,[M+H]+,30.0,val,COC(=O)c1c(NC(=O)NCCCC(C)C)nc2n1CCOC2 +460444,COC(=O)c1c(NC(=O)NCCCC(C)C)nc2COCCn21,325.18703,[M+H]+,20.0,val,COC(=O)c1c(NC(=O)NCCCC(C)C)nc2n1CCOC2 +460445,COC(=O)c1c(NC(=O)NCCCC(C)C)nc2COCCn21,325.18703,[M+H]+,60.0,val,COC(=O)c1c(NC(=O)NCCCC(C)C)nc2n1CCOC2 +460446,COC(=O)c1c(NC(=O)NCCCC(C)C)nc2COCCn21,325.18703,[M+H]+,30.0,val,COC(=O)c1c(NC(=O)NCCCC(C)C)nc2n1CCOC2 +460447,COC(=O)c1c(NC(=O)NCCCC(C)C)nc2COCCn21,325.18703,[M+H]+,20.0,val,COC(=O)c1c(NC(=O)NCCCC(C)C)nc2n1CCOC2 +460448,COC(=O)c1c(NC(=O)NCCCC(C)C)nc2COCCn21,347.16897,[M+Na]+,20.0,val,COC(=O)c1c(NC(=O)NCCCC(C)C)nc2n1CCOC2 +460449,COC(=O)c1c(NC(=O)NCCCC(C)C)nc2COCCn21,347.16897,[M+Na]+,20.0,val,COC(=O)c1c(NC(=O)NCCCC(C)C)nc2n1CCOC2 +460450,COC(=O)c1c(NC(=O)NCCCC(C)C)nc2COCCn21,347.16897,[M+Na]+,60.0,val,COC(=O)c1c(NC(=O)NCCCC(C)C)nc2n1CCOC2 +460451,COC(=O)c1c(NC(=O)NCCCC(C)C)nc2COCCn21,347.16897,[M+Na]+,20.0,val,COC(=O)c1c(NC(=O)NCCCC(C)C)nc2n1CCOC2 +460452,COC(=O)c1c(NC(=O)NCCCC(C)C)nc2COCCn21,347.16897,[M+Na]+,45.0,val,COC(=O)c1c(NC(=O)NCCCC(C)C)nc2n1CCOC2 +460453,NC(=O)c1noc([C@H](CCCC2CCCCC2)CC(=O)NO)n1,323.17248,[M-H]-,20.0,val,NC(=O)c1noc([C@H](CCCC2CCCCC2)CC(=O)NO)n1 +460454,NC(=O)c1noc([C@H](CCCC2CCCCC2)CC(=O)NO)n1,323.17248,[M-H]-,20.0,val,NC(=O)c1noc([C@H](CCCC2CCCCC2)CC(=O)NO)n1 +460455,NC(=O)c1noc([C@H](CCCC2CCCCC2)CC(=O)NO)n1,323.17248,[M-H]-,60.0,val,NC(=O)c1noc([C@H](CCCC2CCCCC2)CC(=O)NO)n1 +460456,NC(=O)c1noc([C@H](CCCC2CCCCC2)CC(=O)NO)n1,323.17248,[M-H]-,15.0,val,NC(=O)c1noc([C@H](CCCC2CCCCC2)CC(=O)NO)n1 +460457,NC(=O)c1noc([C@H](CCCC2CCCCC2)CC(=O)NO)n1,323.17248,[M-H]-,20.0,val,NC(=O)c1noc([C@H](CCCC2CCCCC2)CC(=O)NO)n1 +460458,NC(=O)c1noc([C@H](CCCC2CCCCC2)CC(=O)NO)n1,325.18703,[M+H]+,20.0,val,NC(=O)c1noc([C@H](CCCC2CCCCC2)CC(=O)NO)n1 +460459,NC(=O)c1noc([C@H](CCCC2CCCCC2)CC(=O)NO)n1,325.18703,[M+H]+,20.0,val,NC(=O)c1noc([C@H](CCCC2CCCCC2)CC(=O)NO)n1 +460460,NC(=O)c1noc([C@H](CCCC2CCCCC2)CC(=O)NO)n1,325.18703,[M+H]+,60.0,val,NC(=O)c1noc([C@H](CCCC2CCCCC2)CC(=O)NO)n1 +460461,NC(=O)c1noc([C@H](CCCC2CCCCC2)CC(=O)NO)n1,325.18703,[M+H]+,15.0,val,NC(=O)c1noc([C@H](CCCC2CCCCC2)CC(=O)NO)n1 +460462,NC(=O)c1noc([C@H](CCCC2CCCCC2)CC(=O)NO)n1,325.18703,[M+H]+,20.0,val,NC(=O)c1noc([C@H](CCCC2CCCCC2)CC(=O)NO)n1 +460463,CCOC(=O)n1nc(N)c2c1C(C)(C)N(C(=O)OC(C)(C)C)C2,325.18703,[M+H]+,20.0,val,CCOC(=O)n1nc(N)c2c1C(C)(C)N(C(=O)OC(C)(C)C)C2 +460464,CCOC(=O)n1nc(N)c2c1C(C)(C)N(C(=O)OC(C)(C)C)C2,325.18703,[M+H]+,20.0,val,CCOC(=O)n1nc(N)c2c1C(C)(C)N(C(=O)OC(C)(C)C)C2 +460465,CCOC(=O)n1nc(N)c2c1C(C)(C)N(C(=O)OC(C)(C)C)C2,325.18703,[M+H]+,60.0,val,CCOC(=O)n1nc(N)c2c1C(C)(C)N(C(=O)OC(C)(C)C)C2 +460466,CCOC(=O)n1nc(N)c2c1C(C)(C)N(C(=O)OC(C)(C)C)C2,325.18703,[M+H]+,30.0,val,CCOC(=O)n1nc(N)c2c1C(C)(C)N(C(=O)OC(C)(C)C)C2 +460467,CCOC(=O)n1nc(N)c2c1C(C)(C)N(C(=O)OC(C)(C)C)C2,325.18703,[M+H]+,20.0,val,CCOC(=O)n1nc(N)c2c1C(C)(C)N(C(=O)OC(C)(C)C)C2 +460468,CCOC(=O)n1nc(N)c2c1C(C)(C)N(C(=O)OC(C)(C)C)C2,325.18703,[M+H]+,60.0,val,CCOC(=O)n1nc(N)c2c1C(C)(C)N(C(=O)OC(C)(C)C)C2 +460469,CCOC(=O)n1nc(N)c2c1C(C)(C)N(C(=O)OC(C)(C)C)C2,325.18703,[M+H]+,30.0,val,CCOC(=O)n1nc(N)c2c1C(C)(C)N(C(=O)OC(C)(C)C)C2 +460470,CCOC(=O)n1nc(N)c2c1C(C)(C)N(C(=O)OC(C)(C)C)C2,325.18703,[M+H]+,20.0,val,CCOC(=O)n1nc(N)c2c1C(C)(C)N(C(=O)OC(C)(C)C)C2 +460471,COCCNC(=O)N1CCC(N2CC(=O)N(C3CC3)C2=O)CC1,325.18703,[M+H]+,20.0,val,COCCNC(=O)N1CCC(N2CC(=O)N(C3CC3)C2=O)CC1 +460472,COCCNC(=O)N1CCC(N2CC(=O)N(C3CC3)C2=O)CC1,325.18703,[M+H]+,20.0,val,COCCNC(=O)N1CCC(N2CC(=O)N(C3CC3)C2=O)CC1 +460473,COCCNC(=O)N1CCC(N2CC(=O)N(C3CC3)C2=O)CC1,325.18703,[M+H]+,60.0,val,COCCNC(=O)N1CCC(N2CC(=O)N(C3CC3)C2=O)CC1 +460474,COCCNC(=O)N1CCC(N2CC(=O)N(C3CC3)C2=O)CC1,325.18703,[M+H]+,30.0,val,COCCNC(=O)N1CCC(N2CC(=O)N(C3CC3)C2=O)CC1 +460475,COCCNC(=O)N1CCC(N2CC(=O)N(C3CC3)C2=O)CC1,325.18703,[M+H]+,20.0,val,COCCNC(=O)N1CCC(N2CC(=O)N(C3CC3)C2=O)CC1 +460476,CCOC(=O)n1nc(N)c2c1C(C)(C)N(C(=O)OC(C)(C)C)C2,325.18703,[M+H]+,20.0,val,CCOC(=O)n1nc(N)c2c1C(C)(C)N(C(=O)OC(C)(C)C)C2 +460477,CCOC(=O)n1nc(N)c2c1C(C)(C)N(C(=O)OC(C)(C)C)C2,325.18703,[M+H]+,20.0,val,CCOC(=O)n1nc(N)c2c1C(C)(C)N(C(=O)OC(C)(C)C)C2 +460478,CCOC(=O)n1nc(N)c2c1C(C)(C)N(C(=O)OC(C)(C)C)C2,325.18703,[M+H]+,60.0,val,CCOC(=O)n1nc(N)c2c1C(C)(C)N(C(=O)OC(C)(C)C)C2 +460479,CCOC(=O)n1nc(N)c2c1C(C)(C)N(C(=O)OC(C)(C)C)C2,325.18703,[M+H]+,30.0,val,CCOC(=O)n1nc(N)c2c1C(C)(C)N(C(=O)OC(C)(C)C)C2 +460480,CCOC(=O)n1nc(N)c2c1C(C)(C)N(C(=O)OC(C)(C)C)C2,325.18703,[M+H]+,20.0,val,CCOC(=O)n1nc(N)c2c1C(C)(C)N(C(=O)OC(C)(C)C)C2 +460481,CCOC(=O)n1nc(N)c2c1C(C)(C)N(C(=O)OC(C)(C)C)C2,325.18703,[M+H]+,20.0,val,CCOC(=O)n1nc(N)c2c1C(C)(C)N(C(=O)OC(C)(C)C)C2 +460482,CCOC(=O)n1nc(N)c2c1C(C)(C)N(C(=O)OC(C)(C)C)C2,325.18703,[M+H]+,20.0,val,CCOC(=O)n1nc(N)c2c1C(C)(C)N(C(=O)OC(C)(C)C)C2 +460483,CCOC(=O)n1nc(N)c2c1C(C)(C)N(C(=O)OC(C)(C)C)C2,325.18703,[M+H]+,60.0,val,CCOC(=O)n1nc(N)c2c1C(C)(C)N(C(=O)OC(C)(C)C)C2 +460484,CCOC(=O)n1nc(N)c2c1C(C)(C)N(C(=O)OC(C)(C)C)C2,325.18703,[M+H]+,30.0,val,CCOC(=O)n1nc(N)c2c1C(C)(C)N(C(=O)OC(C)(C)C)C2 +460485,CCOC(=O)n1nc(N)c2c1C(C)(C)N(C(=O)OC(C)(C)C)C2,325.18703,[M+H]+,20.0,val,CCOC(=O)n1nc(N)c2c1C(C)(C)N(C(=O)OC(C)(C)C)C2 +460486,CCOC(=O)n1nc(N)c2c1C(C)(C)N(C(=O)OC(C)(C)C)C2,325.18703,[M+H]+,20.0,val,CCOC(=O)n1nc(N)c2c1C(C)(C)N(C(=O)OC(C)(C)C)C2 +460487,CCOC(=O)n1nc(N)c2c1C(C)(C)N(C(=O)OC(C)(C)C)C2,325.18703,[M+H]+,30.0,val,CCOC(=O)n1nc(N)c2c1C(C)(C)N(C(=O)OC(C)(C)C)C2 +460488,CCOC(=O)n1nc(N)c2c1C(C)(C)N(C(=O)OC(C)(C)C)C2,325.18703,[M+H]+,60.0,val,CCOC(=O)n1nc(N)c2c1C(C)(C)N(C(=O)OC(C)(C)C)C2 +460489,CCCCCCCCCCC(C(=O)O)C(O)CC(=O)O,287.1864,[M-H]-,30.0,val,CCCCCCCCCCC(C(=O)O)C(O)CC(=O)O +460490,CCCCCCCCCCC(C(=O)O)C(O)CC(=O)O,287.1864,[M-H]-,30.0,val,CCCCCCCCCCC(C(=O)O)C(O)CC(=O)O +460491,CCCCCCCCCCC(C(=O)O)C(O)CC(=O)O,287.1864,[M-H]-,60.0,val,CCCCCCCCCCC(C(=O)O)C(O)CC(=O)O +460492,CCCCCCCCCCC(C(=O)O)C(O)CC(=O)O,287.1864,[M-H]-,20.0,val,CCCCCCCCCCC(C(=O)O)C(O)CC(=O)O +460493,CCCCCCCCCCC(C(=O)O)C(O)CC(=O)O,287.1864,[M-H]-,30.0,val,CCCCCCCCCCC(C(=O)O)C(O)CC(=O)O +460494,CCC1CCCCC1NC(=O)NC1CCCC(N)C1,312.22927,[M+FA]-,45.0,val,CCC1CCCCC1NC(=O)NC1CCCC(N)C1 +460495,CCC1CCCCC1NC(=O)NC1CCCC(N)C1,312.22927,[M+FA]-,20.0,val,CCC1CCCCC1NC(=O)NC1CCCC(N)C1 +460496,CCC1CCCCC1NC(=O)NC1CCCC(N)C1,312.22927,[M+FA]-,60.0,val,CCC1CCCCC1NC(=O)NC1CCCC(N)C1 +460497,CCC1CCCCC1NC(=O)NC1CCCC(N)C1,312.22927,[M+FA]-,45.0,val,CCC1CCCCC1NC(=O)NC1CCCC(N)C1 +460498,CCC1CCCCC1NC(=O)NC1CCCC(N)C1,268.23834,[M+H]+,20.0,val,CCC1CCCCC1NC(=O)NC1CCCC(N)C1 +460499,CCC1CCCCC1NC(=O)NC1CCCC(N)C1,268.23834,[M+H]+,20.0,val,CCC1CCCCC1NC(=O)NC1CCCC(N)C1 +460500,CCC1CCCCC1NC(=O)NC1CCCC(N)C1,268.23834,[M+H]+,30.0,val,CCC1CCCCC1NC(=O)NC1CCCC(N)C1 +460501,CCC1CCCCC1NC(=O)NC1CCCC(N)C1,268.23834,[M+H]+,60.0,val,CCC1CCCCC1NC(=O)NC1CCCC(N)C1 +460502,CCC1CCCCC1NC(=O)NC1CCCC(N)C1,268.23834,[M+H]+,15.0,val,CCC1CCCCC1NC(=O)NC1CCCC(N)C1 +460503,CCC1CCCCC1NC(=O)NC1CCCC(N)C1,268.23834,[M+H]+,20.0,val,CCC1CCCCC1NC(=O)NC1CCCC(N)C1 +460504,CCC1CCCCC1NC(=O)NC1CCCC(N)C1,268.23834,[M+H]+,60.0,val,CCC1CCCCC1NC(=O)NC1CCCC(N)C1 +460505,CCC1CCCCC1NC(=O)NC1CCCC(N)C1,268.23834,[M+H]+,20.0,val,CCC1CCCCC1NC(=O)NC1CCCC(N)C1 +460506,O=C(O)c1cc2c(C(=O)c3c(O)c(Cl)c(O)cc3C2=O)c(O)c1,332.98075,[M-H]-,60.0,val,O=C(O)c1cc(O)c2c(c1)C(=O)c1cc(O)c(Cl)c(O)c1C2=O +460507,O=C(O)c1cc2c(C(=O)c3c(O)c(Cl)c(O)cc3C2=O)c(O)c1,332.98075,[M-H]-,60.0,val,O=C(O)c1cc(O)c2c(c1)C(=O)c1cc(O)c(Cl)c(O)c1C2=O +460508,O=C(O)c1cc2c(C(=O)c3c(O)c(Cl)c(O)cc3C2=O)c(O)c1,332.98075,[M-H]-,20.0,val,O=C(O)c1cc(O)c2c(c1)C(=O)c1cc(O)c(Cl)c(O)c1C2=O +460509,O=C(O)c1cc2c(C(=O)c3c(O)c(Cl)c(O)cc3C2=O)c(O)c1,332.98075,[M-H]-,60.0,val,O=C(O)c1cc(O)c2c(c1)C(=O)c1cc(O)c(Cl)c(O)c1C2=O +460510,O=C(O)c1cc2c(C(=O)c3c(O)c(Cl)c(O)cc3C2=O)c(O)c1,332.98075,[M-H]-,60.0,val,O=C(O)c1cc(O)c2c(c1)C(=O)c1cc(O)c(Cl)c(O)c1C2=O +460511,O=C(Nc1cc2c(cc1)OC(F)(F)O2)Nc1cc(C(F)(F)F)c(Cl)cc1,393.00709,[M-H]-,20.0,val,O=C(Nc1ccc2c(c1)OC(F)(F)O2)Nc1ccc(Cl)c(C(F)(F)F)c1 +460512,O=C(Nc1cc2c(cc1)OC(F)(F)O2)Nc1cc(C(F)(F)F)c(Cl)cc1,393.00709,[M-H]-,20.0,val,O=C(Nc1ccc2c(c1)OC(F)(F)O2)Nc1ccc(Cl)c(C(F)(F)F)c1 +460513,O=C(Nc1cc2c(cc1)OC(F)(F)O2)Nc1cc(C(F)(F)F)c(Cl)cc1,393.00709,[M-H]-,15.0,val,O=C(Nc1ccc2c(c1)OC(F)(F)O2)Nc1ccc(Cl)c(C(F)(F)F)c1 +460514,O=C(Nc1cc2c(cc1)OC(F)(F)O2)Nc1cc(C(F)(F)F)c(Cl)cc1,393.00709,[M-H]-,60.0,val,O=C(Nc1ccc2c(c1)OC(F)(F)O2)Nc1ccc(Cl)c(C(F)(F)F)c1 +460515,O=C(Nc1cc2c(cc1)OC(F)(F)O2)Nc1cc(C(F)(F)F)c(Cl)cc1,393.00709,[M-H]-,30.0,val,O=C(Nc1ccc2c(c1)OC(F)(F)O2)Nc1ccc(Cl)c(C(F)(F)F)c1 +460516,O=C(Nc1cc2c(cc1)OC(F)(F)O2)Nc1cc(C(F)(F)F)c(Cl)cc1,393.00709,[M-H]-,20.0,val,O=C(Nc1ccc2c(c1)OC(F)(F)O2)Nc1ccc(Cl)c(C(F)(F)F)c1 +460517,O=C(Nc1cc2c(cc1)OC(F)(F)O2)Nc1cc(C(F)(F)F)c(Cl)cc1,393.00709,[M-H]-,60.0,val,O=C(Nc1ccc2c(c1)OC(F)(F)O2)Nc1ccc(Cl)c(C(F)(F)F)c1 +460518,O=C(Nc1cc2c(cc1)OC(F)(F)O2)Nc1cc(C(F)(F)F)c(Cl)cc1,393.00709,[M-H]-,20.0,val,O=C(Nc1ccc2c(c1)OC(F)(F)O2)Nc1ccc(Cl)c(C(F)(F)F)c1 +460519,O=C(Nc1cc2c(cc1)OC(F)(F)O2)Nc1cc(C(F)(F)F)c(Cl)cc1,428.98376,[M+Cl]-,15.0,val,O=C(Nc1ccc2c(c1)OC(F)(F)O2)Nc1ccc(Cl)c(C(F)(F)F)c1 +460520,O=C(Nc1cc2c(cc1)OC(F)(F)O2)Nc1cc(C(F)(F)F)c(Cl)cc1,428.98376,[M+Cl]-,15.0,val,O=C(Nc1ccc2c(c1)OC(F)(F)O2)Nc1ccc(Cl)c(C(F)(F)F)c1 +460521,O=C(Nc1cc2c(cc1)OC(F)(F)O2)Nc1cc(C(F)(F)F)c(Cl)cc1,428.98376,[M+Cl]-,20.0,val,O=C(Nc1ccc2c(c1)OC(F)(F)O2)Nc1ccc(Cl)c(C(F)(F)F)c1 +460522,O=C(Nc1cc2c(cc1)OC(F)(F)O2)Nc1cc(C(F)(F)F)c(Cl)cc1,428.98376,[M+Cl]-,60.0,val,O=C(Nc1ccc2c(c1)OC(F)(F)O2)Nc1ccc(Cl)c(C(F)(F)F)c1 +460523,O=C(Nc1cc2c(cc1)OC(F)(F)O2)Nc1cc(C(F)(F)F)c(Cl)cc1,428.98376,[M+Cl]-,15.0,val,O=C(Nc1ccc2c(c1)OC(F)(F)O2)Nc1ccc(Cl)c(C(F)(F)F)c1 +460524,O=C(Nc1cc2c(cc1)OC(F)(F)O2)Nc1cc(C(F)(F)F)c(Cl)cc1,439.01256,[M+FA]-,20.0,val,O=C(Nc1ccc2c(c1)OC(F)(F)O2)Nc1ccc(Cl)c(C(F)(F)F)c1 +460525,O=C(Nc1cc2c(cc1)OC(F)(F)O2)Nc1cc(C(F)(F)F)c(Cl)cc1,439.01256,[M+FA]-,20.0,val,O=C(Nc1ccc2c(c1)OC(F)(F)O2)Nc1ccc(Cl)c(C(F)(F)F)c1 +460526,O=C(Nc1cc2c(cc1)OC(F)(F)O2)Nc1cc(C(F)(F)F)c(Cl)cc1,439.01256,[M+FA]-,60.0,val,O=C(Nc1ccc2c(c1)OC(F)(F)O2)Nc1ccc(Cl)c(C(F)(F)F)c1 +460527,O=C(Nc1cc2c(cc1)OC(F)(F)O2)Nc1cc(C(F)(F)F)c(Cl)cc1,439.01256,[M+FA]-,15.0,val,O=C(Nc1ccc2c(c1)OC(F)(F)O2)Nc1ccc(Cl)c(C(F)(F)F)c1 +460528,O=C(Nc1cc2c(cc1)OC(F)(F)O2)Nc1cc(C(F)(F)F)c(Cl)cc1,439.01256,[M+FA]-,20.0,val,O=C(Nc1ccc2c(c1)OC(F)(F)O2)Nc1ccc(Cl)c(C(F)(F)F)c1 +460529,O=C(Nc1cc2c(cc1)OC(F)(F)O2)Nc1cc(C(F)(F)F)c(Cl)cc1,439.01256,[M+FA]-,60.0,val,O=C(Nc1ccc2c(c1)OC(F)(F)O2)Nc1ccc(Cl)c(C(F)(F)F)c1 +460530,O=C(Nc1cc2c(cc1)OC(F)(F)O2)Nc1cc(C(F)(F)F)c(Cl)cc1,439.01256,[M+FA]-,15.0,val,O=C(Nc1ccc2c(c1)OC(F)(F)O2)Nc1ccc(Cl)c(C(F)(F)F)c1 +460531,O=C(Nc1cc2c(cc1)OC(F)(F)O2)Nc1cc(C(F)(F)F)c(Cl)cc1,439.01256,[M+FA]-,20.0,val,O=C(Nc1ccc2c(c1)OC(F)(F)O2)Nc1ccc(Cl)c(C(F)(F)F)c1 +460532,O=c1oc2ccccc2c(O)c1Sc1ccc(Cl)cc1,302.98882,[M-H]-,20.0,val,O=c1oc2ccccc2c(O)c1Sc1ccc(Cl)cc1 +460533,O=c1oc2ccccc2c(O)c1Sc1ccc(Cl)cc1,302.98882,[M-H]-,20.0,val,O=c1oc2ccccc2c(O)c1Sc1ccc(Cl)cc1 +460534,O=c1oc2ccccc2c(O)c1Sc1ccc(Cl)cc1,302.98882,[M-H]-,45.0,val,O=c1oc2ccccc2c(O)c1Sc1ccc(Cl)cc1 +460535,O=c1oc2ccccc2c(O)c1Sc1ccc(Cl)cc1,302.98882,[M-H]-,60.0,val,O=c1oc2ccccc2c(O)c1Sc1ccc(Cl)cc1 +460536,O=c1oc2ccccc2c(O)c1Sc1ccc(Cl)cc1,302.98882,[M-H]-,20.0,val,O=c1oc2ccccc2c(O)c1Sc1ccc(Cl)cc1 +460537,O=c1oc2ccccc2c(O)c1Sc1ccc(Cl)cc1,302.98882,[M-H]-,20.0,val,O=c1oc2ccccc2c(O)c1Sc1ccc(Cl)cc1 +460538,O=c1oc2ccccc2c(O)c1Sc1ccc(Cl)cc1,302.98882,[M-H]-,45.0,val,O=c1oc2ccccc2c(O)c1Sc1ccc(Cl)cc1 +460539,O=c1oc2ccccc2c(O)c1Sc1ccc(Cl)cc1,302.98882,[M-H]-,60.0,val,O=c1oc2ccccc2c(O)c1Sc1ccc(Cl)cc1 +460540,O=c1oc2ccccc2c(O)c1Sc1ccc(Cl)cc1,305.00337,[M+H]+,20.0,val,O=c1oc2ccccc2c(O)c1Sc1ccc(Cl)cc1 +460541,O=c1oc2ccccc2c(O)c1Sc1ccc(Cl)cc1,305.00337,[M+H]+,20.0,val,O=c1oc2ccccc2c(O)c1Sc1ccc(Cl)cc1 +460542,O=c1oc2ccccc2c(O)c1Sc1ccc(Cl)cc1,305.00337,[M+H]+,60.0,val,O=c1oc2ccccc2c(O)c1Sc1ccc(Cl)cc1 +460543,O=c1oc2ccccc2c(O)c1Sc1ccc(Cl)cc1,305.00337,[M+H]+,30.0,val,O=c1oc2ccccc2c(O)c1Sc1ccc(Cl)cc1 +460544,O=c1oc2ccccc2c(O)c1Sc1ccc(Cl)cc1,305.00337,[M+H]+,20.0,val,O=c1oc2ccccc2c(O)c1Sc1ccc(Cl)cc1 +460545,O=c1oc2cccnc2c(=O)n1Cc1cccc(C(F)(F)F)c1,323.0638,[M+H]+,30.0,val,O=c1oc2cccnc2c(=O)n1Cc1cccc(C(F)(F)F)c1 +460546,O=c1oc2cccnc2c(=O)n1Cc1cccc(C(F)(F)F)c1,323.0638,[M+H]+,30.0,val,O=c1oc2cccnc2c(=O)n1Cc1cccc(C(F)(F)F)c1 +460547,O=c1oc2cccnc2c(=O)n1Cc1cccc(C(F)(F)F)c1,323.0638,[M+H]+,20.0,val,O=c1oc2cccnc2c(=O)n1Cc1cccc(C(F)(F)F)c1 +460548,O=c1oc2cccnc2c(=O)n1Cc1cccc(C(F)(F)F)c1,323.0638,[M+H]+,60.0,val,O=c1oc2cccnc2c(=O)n1Cc1cccc(C(F)(F)F)c1 +460549,O=c1oc2cccnc2c(=O)n1Cc1cccc(C(F)(F)F)c1,323.0638,[M+H]+,30.0,val,O=c1oc2cccnc2c(=O)n1Cc1cccc(C(F)(F)F)c1 +460550,O=C(Nc1nc2ccccc2s1)c1ccccc1C(F)(F)F,321.03149,[M-H]-,20.0,val,O=C(Nc1nc2ccccc2s1)c1ccccc1C(F)(F)F +460551,O=C(Nc1nc2ccccc2s1)c1ccccc1C(F)(F)F,321.03149,[M-H]-,20.0,val,O=C(Nc1nc2ccccc2s1)c1ccccc1C(F)(F)F +460552,O=C(Nc1nc2ccccc2s1)c1ccccc1C(F)(F)F,321.03149,[M-H]-,45.0,val,O=C(Nc1nc2ccccc2s1)c1ccccc1C(F)(F)F +460553,O=C(Nc1nc2ccccc2s1)c1ccccc1C(F)(F)F,321.03149,[M-H]-,60.0,val,O=C(Nc1nc2ccccc2s1)c1ccccc1C(F)(F)F +460554,O=C(Nc1nc2ccccc2s1)c1ccccc1C(F)(F)F,321.03149,[M-H]-,20.0,val,O=C(Nc1nc2ccccc2s1)c1ccccc1C(F)(F)F +460555,O=C(Nc1nc2ccccc2s1)c1ccccc1C(F)(F)F,321.03149,[M-H]-,45.0,val,O=C(Nc1nc2ccccc2s1)c1ccccc1C(F)(F)F +460556,O=C(Nc1nc2ccccc2s1)c1ccccc1C(F)(F)F,321.03149,[M-H]-,20.0,val,O=C(Nc1nc2ccccc2s1)c1ccccc1C(F)(F)F +460557,O=C(Nc1nc2ccccc2s1)c1ccccc1C(F)(F)F,321.03149,[M-H]-,60.0,val,O=C(Nc1nc2ccccc2s1)c1ccccc1C(F)(F)F +460558,O=C(Nc1nc2ccccc2s1)c1ccccc1C(F)(F)F,323.04604,[M+H]+,20.0,val,O=C(Nc1nc2ccccc2s1)c1ccccc1C(F)(F)F +460559,O=C(Nc1nc2ccccc2s1)c1ccccc1C(F)(F)F,323.04604,[M+H]+,20.0,val,O=C(Nc1nc2ccccc2s1)c1ccccc1C(F)(F)F +460560,O=C(Nc1nc2ccccc2s1)c1ccccc1C(F)(F)F,323.04604,[M+H]+,60.0,val,O=C(Nc1nc2ccccc2s1)c1ccccc1C(F)(F)F +460561,O=C(Nc1nc2ccccc2s1)c1ccccc1C(F)(F)F,323.04604,[M+H]+,30.0,val,O=C(Nc1nc2ccccc2s1)c1ccccc1C(F)(F)F +460562,O=C(Nc1nc2ccccc2s1)c1ccccc1C(F)(F)F,323.04604,[M+H]+,20.0,val,O=C(Nc1nc2ccccc2s1)c1ccccc1C(F)(F)F +460563,O=Nc1c2[nH]c3ccccc3nc-2c2ccccc12,246.06729,[M-H]-,20.0,val,O=Nc1c2[nH]c3ccccc3nc-2c2ccccc12 +460564,O=Nc1c2[nH]c3ccccc3nc-2c2ccccc12,246.06729,[M-H]-,20.0,val,O=Nc1c2[nH]c3ccccc3nc-2c2ccccc12 +460565,O=Nc1c2[nH]c3ccccc3nc-2c2ccccc12,246.06729,[M-H]-,20.0,val,O=Nc1c2[nH]c3ccccc3nc-2c2ccccc12 +460566,O=Nc1c2[nH]c3ccccc3nc-2c2ccccc12,246.06729,[M-H]-,45.0,val,O=Nc1c2[nH]c3ccccc3nc-2c2ccccc12 +460567,O=Nc1c2[nH]c3ccccc3nc-2c2ccccc12,248.08184,[M+H]+,20.0,val,O=Nc1c2[nH]c3ccccc3nc-2c2ccccc12 +460568,O=Nc1c2[nH]c3ccccc3nc-2c2ccccc12,248.08184,[M+H]+,20.0,val,O=Nc1c2[nH]c3ccccc3nc-2c2ccccc12 +460569,O=Nc1c2[nH]c3ccccc3nc-2c2ccccc12,248.08184,[M+H]+,60.0,val,O=Nc1c2[nH]c3ccccc3nc-2c2ccccc12 +460570,O=Nc1c2[nH]c3ccccc3nc-2c2ccccc12,248.08184,[M+H]+,20.0,val,O=Nc1c2[nH]c3ccccc3nc-2c2ccccc12 +460571,O=Nc1c2[nH]c3ccccc3nc-2c2ccccc12,248.08184,[M+H]+,45.0,val,O=Nc1c2[nH]c3ccccc3nc-2c2ccccc12 +460572,Cc1ccccc1Cc1nnc2sc(-c3cc(F)c(Cl)nc3Cl)nn12,394.00908,[M+H]+,20.0,val,Cc1ccccc1Cc1nnc2sc(-c3cc(F)c(Cl)nc3Cl)nn12 +460573,Cc1ccccc1Cc1nnc2sc(-c3cc(F)c(Cl)nc3Cl)nn12,394.00908,[M+H]+,20.0,val,Cc1ccccc1Cc1nnc2sc(-c3cc(F)c(Cl)nc3Cl)nn12 +460574,Cc1ccccc1Cc1nnc2sc(-c3cc(F)c(Cl)nc3Cl)nn12,394.00908,[M+H]+,60.0,val,Cc1ccccc1Cc1nnc2sc(-c3cc(F)c(Cl)nc3Cl)nn12 +460575,Cc1ccccc1Cc1nnc2sc(-c3cc(F)c(Cl)nc3Cl)nn12,394.00908,[M+H]+,20.0,val,Cc1ccccc1Cc1nnc2sc(-c3cc(F)c(Cl)nc3Cl)nn12 +460576,Cc1ccccc1Cc1nnc2sc(-c3cc(F)c(Cl)nc3Cl)nn12,394.00908,[M+H]+,45.0,val,Cc1ccccc1Cc1nnc2sc(-c3cc(F)c(Cl)nc3Cl)nn12 +460577,Clc1ccc2c(c1)C(c1ccccc1Cl)=NCc1nncn1-2,329.03553,[M+H]+,20.0,val,Clc1ccc2c(c1)C(c1ccccc1Cl)=NCc1nncn1-2 +460578,Clc1ccc2c(c1)C(c1ccccc1Cl)=NCc1nncn1-2,329.03553,[M+H]+,20.0,val,Clc1ccc2c(c1)C(c1ccccc1Cl)=NCc1nncn1-2 +460579,Clc1ccc2c(c1)C(c1ccccc1Cl)=NCc1nncn1-2,329.03553,[M+H]+,45.0,val,Clc1ccc2c(c1)C(c1ccccc1Cl)=NCc1nncn1-2 +460580,Clc1ccc2c(c1)C(c1ccccc1Cl)=NCc1nncn1-2,329.03553,[M+H]+,60.0,val,Clc1ccc2c(c1)C(c1ccccc1Cl)=NCc1nncn1-2 +460581,Clc1ccc2c(c1)C(c1ccccc1Cl)=NCc1nncn1-2,329.03553,[M+H]+,20.0,val,Clc1ccc2c(c1)C(c1ccccc1Cl)=NCc1nncn1-2 +460582,COc1c([C@]2(F)C(=O)Nc3c2ccc(C(F)(F)F)c3)cc(Cl)cc1,358.02634,[M-H]-,20.0,val,COc1ccc(Cl)cc1[C@]1(F)C(=O)Nc2cc(C(F)(F)F)ccc21 +460583,COc1c([C@]2(F)C(=O)Nc3c2ccc(C(F)(F)F)c3)cc(Cl)cc1,358.02634,[M-H]-,20.0,val,COc1ccc(Cl)cc1[C@]1(F)C(=O)Nc2cc(C(F)(F)F)ccc21 +460584,COc1c([C@]2(F)C(=O)Nc3c2ccc(C(F)(F)F)c3)cc(Cl)cc1,358.02634,[M-H]-,60.0,val,COc1ccc(Cl)cc1[C@]1(F)C(=O)Nc2cc(C(F)(F)F)ccc21 +460585,COc1c([C@]2(F)C(=O)Nc3c2ccc(C(F)(F)F)c3)cc(Cl)cc1,358.02634,[M-H]-,30.0,val,COc1ccc(Cl)cc1[C@]1(F)C(=O)Nc2cc(C(F)(F)F)ccc21 +460586,COc1c([C@]2(F)C(=O)Nc3c2ccc(C(F)(F)F)c3)cc(Cl)cc1,358.02634,[M-H]-,20.0,val,COc1ccc(Cl)cc1[C@]1(F)C(=O)Nc2cc(C(F)(F)F)ccc21 +460587,COc1c([C@]2(F)C(=O)Nc3c2ccc(C(F)(F)F)c3)cc(Cl)cc1,358.02634,[M-H]-,60.0,val,COc1ccc(Cl)cc1[C@]1(F)C(=O)Nc2cc(C(F)(F)F)ccc21 +460588,COc1c([C@]2(F)C(=O)Nc3c2ccc(C(F)(F)F)c3)cc(Cl)cc1,358.02634,[M-H]-,30.0,val,COc1ccc(Cl)cc1[C@]1(F)C(=O)Nc2cc(C(F)(F)F)ccc21 +460589,COc1c([C@]2(F)C(=O)Nc3c2ccc(C(F)(F)F)c3)cc(Cl)cc1,358.02634,[M-H]-,20.0,val,COc1ccc(Cl)cc1[C@]1(F)C(=O)Nc2cc(C(F)(F)F)ccc21 +460590,COc1c([C@]2(F)C(=O)Nc3c2ccc(C(F)(F)F)c3)cc(Cl)cc1,394.00302,[M+Cl]-,20.0,val,COc1ccc(Cl)cc1[C@]1(F)C(=O)Nc2cc(C(F)(F)F)ccc21 +460591,COc1c([C@]2(F)C(=O)Nc3c2ccc(C(F)(F)F)c3)cc(Cl)cc1,394.00302,[M+Cl]-,20.0,val,COc1ccc(Cl)cc1[C@]1(F)C(=O)Nc2cc(C(F)(F)F)ccc21 +460592,COc1c([C@]2(F)C(=O)Nc3c2ccc(C(F)(F)F)c3)cc(Cl)cc1,394.00302,[M+Cl]-,60.0,val,COc1ccc(Cl)cc1[C@]1(F)C(=O)Nc2cc(C(F)(F)F)ccc21 +460593,Fc1cc(F)cc(-c2[nH]ncc2-c2nnnn2-c2ccccc2)c1,323.08623,[M-H]-,20.0,val,Fc1cc(F)cc(-c2[nH]ncc2-c2nnnn2-c2ccccc2)c1 +460594,Fc1cc(F)cc(-c2[nH]ncc2-c2nnnn2-c2ccccc2)c1,323.08623,[M-H]-,20.0,val,Fc1cc(F)cc(-c2[nH]ncc2-c2nnnn2-c2ccccc2)c1 +460595,Fc1cc(F)cc(-c2[nH]ncc2-c2nnnn2-c2ccccc2)c1,323.08623,[M-H]-,60.0,val,Fc1cc(F)cc(-c2[nH]ncc2-c2nnnn2-c2ccccc2)c1 +460596,Fc1cc(F)cc(-c2[nH]ncc2-c2nnnn2-c2ccccc2)c1,323.08623,[M-H]-,30.0,val,Fc1cc(F)cc(-c2[nH]ncc2-c2nnnn2-c2ccccc2)c1 +460597,Fc1cc(F)cc(-c2[nH]ncc2-c2nnnn2-c2ccccc2)c1,323.08623,[M-H]-,20.0,val,Fc1cc(F)cc(-c2[nH]ncc2-c2nnnn2-c2ccccc2)c1 +460598,Fc1cc(F)cc(-c2[nH]ncc2-c2nnnn2-c2ccccc2)c1,323.08623,[M-H]-,20.0,val,Fc1cc(F)cc(-c2[nH]ncc2-c2nnnn2-c2ccccc2)c1 +460599,Fc1cc(F)cc(-c2[nH]ncc2-c2nnnn2-c2ccccc2)c1,323.08623,[M-H]-,30.0,val,Fc1cc(F)cc(-c2[nH]ncc2-c2nnnn2-c2ccccc2)c1 +460600,Fc1cc(F)cc(-c2[nH]ncc2-c2nnnn2-c2ccccc2)c1,323.08623,[M-H]-,60.0,val,Fc1cc(F)cc(-c2[nH]ncc2-c2nnnn2-c2ccccc2)c1 +460601,Fc1cc(F)cc(-c2[nH]ncc2-c2nnnn2-c2ccccc2)c1,325.10078,[M+H]+,20.0,val,Fc1cc(F)cc(-c2[nH]ncc2-c2nnnn2-c2ccccc2)c1 +460602,Fc1cc(F)cc(-c2[nH]ncc2-c2nnnn2-c2ccccc2)c1,325.10078,[M+H]+,20.0,val,Fc1cc(F)cc(-c2[nH]ncc2-c2nnnn2-c2ccccc2)c1 +460603,Fc1cc(F)cc(-c2[nH]ncc2-c2nnnn2-c2ccccc2)c1,325.10078,[M+H]+,60.0,val,Fc1cc(F)cc(-c2[nH]ncc2-c2nnnn2-c2ccccc2)c1 +460604,Fc1cc(F)cc(-c2[nH]ncc2-c2nnnn2-c2ccccc2)c1,325.10078,[M+H]+,30.0,val,Fc1cc(F)cc(-c2[nH]ncc2-c2nnnn2-c2ccccc2)c1 +460605,Fc1cc(F)cc(-c2[nH]ncc2-c2nnnn2-c2ccccc2)c1,325.10078,[M+H]+,20.0,val,Fc1cc(F)cc(-c2[nH]ncc2-c2nnnn2-c2ccccc2)c1 +460606,Fc1cc(F)cc(-c2[nH]ncc2-c2nnnn2-c2ccccc2)c1,325.10078,[M+H]+,30.0,val,Fc1cc(F)cc(-c2[nH]ncc2-c2nnnn2-c2ccccc2)c1 +460607,Fc1cc(F)cc(-c2[nH]ncc2-c2nnnn2-c2ccccc2)c1,325.10078,[M+H]+,20.0,val,Fc1cc(F)cc(-c2[nH]ncc2-c2nnnn2-c2ccccc2)c1 +460608,Fc1cc(F)cc(-c2[nH]ncc2-c2nnnn2-c2ccccc2)c1,325.10078,[M+H]+,60.0,val,Fc1cc(F)cc(-c2[nH]ncc2-c2nnnn2-c2ccccc2)c1 +460609,O=C(Nc1ccncc1)c1c(C(F)(F)F)n(-c2ccccc2F)nc1,349.0718,[M-H]-,20.0,val,O=C(Nc1ccncc1)c1cnn(-c2ccccc2F)c1C(F)(F)F +460610,O=C(Nc1ccncc1)c1c(C(F)(F)F)n(-c2ccccc2F)nc1,349.0718,[M-H]-,20.0,val,O=C(Nc1ccncc1)c1cnn(-c2ccccc2F)c1C(F)(F)F +460611,O=C(Nc1ccncc1)c1c(C(F)(F)F)n(-c2ccccc2F)nc1,349.0718,[M-H]-,60.0,val,O=C(Nc1ccncc1)c1cnn(-c2ccccc2F)c1C(F)(F)F +460612,O=C(Nc1ccncc1)c1c(C(F)(F)F)n(-c2ccccc2F)nc1,349.0718,[M-H]-,30.0,val,O=C(Nc1ccncc1)c1cnn(-c2ccccc2F)c1C(F)(F)F +460613,O=C(Nc1ccncc1)c1c(C(F)(F)F)n(-c2ccccc2F)nc1,349.0718,[M-H]-,20.0,val,O=C(Nc1ccncc1)c1cnn(-c2ccccc2F)c1C(F)(F)F +460614,O=C(Nc1ccncc1)c1c(C(F)(F)F)n(-c2ccccc2F)nc1,349.0718,[M-H]-,60.0,val,O=C(Nc1ccncc1)c1cnn(-c2ccccc2F)c1C(F)(F)F +460615,O=C(Nc1ccncc1)c1c(C(F)(F)F)n(-c2ccccc2F)nc1,349.0718,[M-H]-,30.0,val,O=C(Nc1ccncc1)c1cnn(-c2ccccc2F)c1C(F)(F)F +460616,O=C(Nc1ccncc1)c1c(C(F)(F)F)n(-c2ccccc2F)nc1,349.0718,[M-H]-,20.0,val,O=C(Nc1ccncc1)c1cnn(-c2ccccc2F)c1C(F)(F)F +460617,O=C(Nc1ccncc1)c1c(C(F)(F)F)n(-c2ccccc2F)nc1,385.04847,[M+Cl]-,15.0,val,O=C(Nc1ccncc1)c1cnn(-c2ccccc2F)c1C(F)(F)F +460618,O=C(Nc1ccncc1)c1c(C(F)(F)F)n(-c2ccccc2F)nc1,385.04847,[M+Cl]-,15.0,val,O=C(Nc1ccncc1)c1cnn(-c2ccccc2F)c1C(F)(F)F +460619,O=C(Nc1ccncc1)c1c(C(F)(F)F)n(-c2ccccc2F)nc1,385.04847,[M+Cl]-,20.0,val,O=C(Nc1ccncc1)c1cnn(-c2ccccc2F)c1C(F)(F)F +460620,O=C(Nc1ccncc1)c1c(C(F)(F)F)n(-c2ccccc2F)nc1,385.04847,[M+Cl]-,60.0,val,O=C(Nc1ccncc1)c1cnn(-c2ccccc2F)c1C(F)(F)F +460621,O=C(Nc1ccncc1)c1c(C(F)(F)F)n(-c2ccccc2F)nc1,385.04847,[M+Cl]-,15.0,val,O=C(Nc1ccncc1)c1cnn(-c2ccccc2F)c1C(F)(F)F +460622,O=C(Nc1ccncc1)c1c(C(F)(F)F)n(-c2ccccc2F)nc1,351.08635,[M+H]+,20.0,val,O=C(Nc1ccncc1)c1cnn(-c2ccccc2F)c1C(F)(F)F +460623,O=C(Nc1ccncc1)c1c(C(F)(F)F)n(-c2ccccc2F)nc1,351.08635,[M+H]+,20.0,val,O=C(Nc1ccncc1)c1cnn(-c2ccccc2F)c1C(F)(F)F +460624,O=C(Nc1ccncc1)c1c(C(F)(F)F)n(-c2ccccc2F)nc1,351.08635,[M+H]+,60.0,val,O=C(Nc1ccncc1)c1cnn(-c2ccccc2F)c1C(F)(F)F +460625,O=C(Nc1ccncc1)c1c(C(F)(F)F)n(-c2ccccc2F)nc1,351.08635,[M+H]+,30.0,val,O=C(Nc1ccncc1)c1cnn(-c2ccccc2F)c1C(F)(F)F +460626,O=C(Nc1ccncc1)c1c(C(F)(F)F)n(-c2ccccc2F)nc1,351.08635,[M+H]+,20.0,val,O=C(Nc1ccncc1)c1cnn(-c2ccccc2F)c1C(F)(F)F +460627,O=C(Nc1ccncc1)c1c(C(F)(F)F)n(-c2ccccc2F)nc1,351.08635,[M+H]+,60.0,val,O=C(Nc1ccncc1)c1cnn(-c2ccccc2F)c1C(F)(F)F +460628,O=C(Nc1ccncc1)c1c(C(F)(F)F)n(-c2ccccc2F)nc1,351.08635,[M+H]+,30.0,val,O=C(Nc1ccncc1)c1cnn(-c2ccccc2F)c1C(F)(F)F +460629,O=C(Nc1ccncc1)c1c(C(F)(F)F)n(-c2ccccc2F)nc1,351.08635,[M+H]+,20.0,val,O=C(Nc1ccncc1)c1cnn(-c2ccccc2F)c1C(F)(F)F +460630,O=C1COc2ccc(S(=O)(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2N1,439.01927,[M-H]-,20.0,val,O=C1COc2ccc(S(=O)(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2N1 +460631,O=C1COc2ccc(S(=O)(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2N1,439.01927,[M-H]-,20.0,val,O=C1COc2ccc(S(=O)(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2N1 +460632,O=C1COc2ccc(S(=O)(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2N1,439.01927,[M-H]-,60.0,val,O=C1COc2ccc(S(=O)(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2N1 +460633,O=C1COc2ccc(S(=O)(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2N1,439.01927,[M-H]-,20.0,val,O=C1COc2ccc(S(=O)(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2N1 +460634,O=C1COc2ccc(S(=O)(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2N1,439.01927,[M-H]-,60.0,val,O=C1COc2ccc(S(=O)(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2N1 +460635,O=C1COc2ccc(S(=O)(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2N1,439.01927,[M-H]-,20.0,val,O=C1COc2ccc(S(=O)(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2N1 +460636,Cc1nnc2n1-c1ccccc1C(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)=CC2,496.03719,[M+H]+,20.0,val,Cc1nnc2n1-c1ccccc1C(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)=CC2 +460637,Cc1nnc2n1-c1ccccc1C(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)=CC2,496.03719,[M+H]+,20.0,val,Cc1nnc2n1-c1ccccc1C(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)=CC2 +460638,Cc1nnc2n1-c1ccccc1C(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)=CC2,496.03719,[M+H]+,60.0,val,Cc1nnc2n1-c1ccccc1C(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)=CC2 +460639,Cc1nnc2n1-c1ccccc1C(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)=CC2,496.03719,[M+H]+,30.0,val,Cc1nnc2n1-c1ccccc1C(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)=CC2 +460640,Cc1nnc2n1-c1ccccc1C(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)=CC2,496.03719,[M+H]+,20.0,val,Cc1nnc2n1-c1ccccc1C(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)=CC2 +460641,Cc1nnc2n1-c1ccccc1C(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)=CC2,496.03719,[M+H]+,60.0,val,Cc1nnc2n1-c1ccccc1C(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)=CC2 +460642,Cc1nnc2n1-c1ccccc1C(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)=CC2,496.03719,[M+H]+,30.0,val,Cc1nnc2n1-c1ccccc1C(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)=CC2 +460643,Cc1nnc2n1-c1ccccc1C(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)=CC2,496.03719,[M+H]+,20.0,val,Cc1nnc2n1-c1ccccc1C(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)=CC2 +460644,O=c1c(-c2ccc3c(c2)OCO3)coc2cc(O)ccc12,281.04555,[M-H]-,20.0,val,O=c1c(-c2ccc3c(c2)OCO3)coc2cc(O)ccc12 +460645,O=c1c(-c2ccc3c(c2)OCO3)coc2cc(O)ccc12,281.04555,[M-H]-,20.0,val,O=c1c(-c2ccc3c(c2)OCO3)coc2cc(O)ccc12 +460646,O=c1c(-c2ccc3c(c2)OCO3)coc2cc(O)ccc12,281.04555,[M-H]-,45.0,val,O=c1c(-c2ccc3c(c2)OCO3)coc2cc(O)ccc12 +460647,O=c1c(-c2ccc3c(c2)OCO3)coc2cc(O)ccc12,281.04555,[M-H]-,60.0,val,O=c1c(-c2ccc3c(c2)OCO3)coc2cc(O)ccc12 +460648,O=c1c(-c2ccc3c(c2)OCO3)coc2cc(O)ccc12,281.04555,[M-H]-,20.0,val,O=c1c(-c2ccc3c(c2)OCO3)coc2cc(O)ccc12 +460649,O=c1c(-c2ccc3c(c2)OCO3)coc2cc(O)ccc12,281.04555,[M-H]-,45.0,val,O=c1c(-c2ccc3c(c2)OCO3)coc2cc(O)ccc12 +460650,O=c1c(-c2ccc3c(c2)OCO3)coc2cc(O)ccc12,281.04555,[M-H]-,60.0,val,O=c1c(-c2ccc3c(c2)OCO3)coc2cc(O)ccc12 +460651,O=c1c(-c2ccc3c(c2)OCO3)coc2cc(O)ccc12,281.04555,[M-H]-,20.0,val,O=c1c(-c2ccc3c(c2)OCO3)coc2cc(O)ccc12 +460652,O=c1c(-c2ccc3c(c2)OCO3)coc2cc(O)ccc12,283.0601,[M+H]+,20.0,val,O=c1c(-c2ccc3c(c2)OCO3)coc2cc(O)ccc12 +460653,O=c1c(-c2ccc3c(c2)OCO3)coc2cc(O)ccc12,283.0601,[M+H]+,20.0,val,O=c1c(-c2ccc3c(c2)OCO3)coc2cc(O)ccc12 +460654,O=c1c(-c2ccc3c(c2)OCO3)coc2cc(O)ccc12,283.0601,[M+H]+,45.0,val,O=c1c(-c2ccc3c(c2)OCO3)coc2cc(O)ccc12 +460655,O=c1c(-c2ccc3c(c2)OCO3)coc2cc(O)ccc12,283.0601,[M+H]+,60.0,val,O=c1c(-c2ccc3c(c2)OCO3)coc2cc(O)ccc12 +460656,O=c1c(-c2ccc3c(c2)OCO3)coc2cc(O)ccc12,283.0601,[M+H]+,20.0,val,O=c1c(-c2ccc3c(c2)OCO3)coc2cc(O)ccc12 +460657,O=c1c(-c2ccc3c(c2)OCO3)coc2cc(O)ccc12,283.0601,[M+H]+,60.0,val,O=c1c(-c2ccc3c(c2)OCO3)coc2cc(O)ccc12 +460658,O=c1c(-c2ccc3c(c2)OCO3)coc2cc(O)ccc12,283.0601,[M+H]+,45.0,val,O=c1c(-c2ccc3c(c2)OCO3)coc2cc(O)ccc12 +460659,O=c1c(-c2ccc3c(c2)OCO3)coc2cc(O)ccc12,283.0601,[M+H]+,20.0,val,O=c1c(-c2ccc3c(c2)OCO3)coc2cc(O)ccc12 +460660,O=C1CCC(=O)N1c1ccc(Oc2ccc(Cl)cc2Cl)cc1,334.00432,[M-H]-,20.0,val,O=C1CCC(=O)N1c1ccc(Oc2ccc(Cl)cc2Cl)cc1 +460661,O=C1CCC(=O)N1c1ccc(Oc2ccc(Cl)cc2Cl)cc1,334.00432,[M-H]-,20.0,val,O=C1CCC(=O)N1c1ccc(Oc2ccc(Cl)cc2Cl)cc1 +460662,O=C1CCC(=O)N1c1ccc(Oc2ccc(Cl)cc2Cl)cc1,334.00432,[M-H]-,45.0,val,O=C1CCC(=O)N1c1ccc(Oc2ccc(Cl)cc2Cl)cc1 +460663,O=C1CCC(=O)N1c1ccc(Oc2ccc(Cl)cc2Cl)cc1,334.00432,[M-H]-,20.0,val,O=C1CCC(=O)N1c1ccc(Oc2ccc(Cl)cc2Cl)cc1 +460664,O=C(NCc1ccco1)c1ccc(-c2ccc(Cl)c(Cl)c2)o1,336.01887,[M+H]+,20.0,val,O=C(NCc1ccco1)c1ccc(-c2ccc(Cl)c(Cl)c2)o1 +460665,O=C(NCc1ccco1)c1ccc(-c2ccc(Cl)c(Cl)c2)o1,336.01887,[M+H]+,20.0,val,O=C(NCc1ccco1)c1ccc(-c2ccc(Cl)c(Cl)c2)o1 +460666,O=C(NCc1ccco1)c1ccc(-c2ccc(Cl)c(Cl)c2)o1,336.01887,[M+H]+,60.0,val,O=C(NCc1ccco1)c1ccc(-c2ccc(Cl)c(Cl)c2)o1 +460667,O=C(NCc1ccco1)c1ccc(-c2ccc(Cl)c(Cl)c2)o1,336.01887,[M+H]+,15.0,val,O=C(NCc1ccco1)c1ccc(-c2ccc(Cl)c(Cl)c2)o1 +460668,O=C(NCc1ccco1)c1ccc(-c2ccc(Cl)c(Cl)c2)o1,336.01887,[M+H]+,20.0,val,O=C(NCc1ccco1)c1ccc(-c2ccc(Cl)c(Cl)c2)o1 +460669,Cn1c2c(c(=O)n(C)c1=O)C(C(F)(F)F)(C(F)(F)F)N=C(c1ccc(Cl)cc1)N2,439.0402,[M-H]-,20.0,val,Cn1c2c(c(=O)n(C)c1=O)C(C(F)(F)F)(C(F)(F)F)N=C(c1ccc(Cl)cc1)N2 +460670,Cn1c2c(c(=O)n(C)c1=O)C(C(F)(F)F)(C(F)(F)F)N=C(c1ccc(Cl)cc1)N2,439.0402,[M-H]-,20.0,val,Cn1c2c(c(=O)n(C)c1=O)C(C(F)(F)F)(C(F)(F)F)N=C(c1ccc(Cl)cc1)N2 +460671,Cn1c2c(c(=O)n(C)c1=O)C(C(F)(F)F)(C(F)(F)F)N=C(c1ccc(Cl)cc1)N2,439.0402,[M-H]-,60.0,val,Cn1c2c(c(=O)n(C)c1=O)C(C(F)(F)F)(C(F)(F)F)N=C(c1ccc(Cl)cc1)N2 +460672,Cn1c2c(c(=O)n(C)c1=O)C(C(F)(F)F)(C(F)(F)F)N=C(c1ccc(Cl)cc1)N2,439.0402,[M-H]-,30.0,val,Cn1c2c(c(=O)n(C)c1=O)C(C(F)(F)F)(C(F)(F)F)N=C(c1ccc(Cl)cc1)N2 +460673,Cn1c2c(c(=O)n(C)c1=O)C(C(F)(F)F)(C(F)(F)F)N=C(c1ccc(Cl)cc1)N2,439.0402,[M-H]-,20.0,val,Cn1c2c(c(=O)n(C)c1=O)C(C(F)(F)F)(C(F)(F)F)N=C(c1ccc(Cl)cc1)N2 +460674,Cn1c2c(c(=O)n(C)c1=O)C(C(F)(F)F)(C(F)(F)F)N=C(c1ccc(Cl)cc1)N2,439.0402,[M-H]-,60.0,val,Cn1c2c(c(=O)n(C)c1=O)C(C(F)(F)F)(C(F)(F)F)N=C(c1ccc(Cl)cc1)N2 +460675,Cn1c2c(c(=O)n(C)c1=O)C(C(F)(F)F)(C(F)(F)F)N=C(c1ccc(Cl)cc1)N2,439.0402,[M-H]-,30.0,val,Cn1c2c(c(=O)n(C)c1=O)C(C(F)(F)F)(C(F)(F)F)N=C(c1ccc(Cl)cc1)N2 +460676,Cn1c2c(c(=O)n(C)c1=O)C(C(F)(F)F)(C(F)(F)F)N=C(c1ccc(Cl)cc1)N2,439.0402,[M-H]-,20.0,val,Cn1c2c(c(=O)n(C)c1=O)C(C(F)(F)F)(C(F)(F)F)N=C(c1ccc(Cl)cc1)N2 +460677,CS(=O)(=O)c1cc2c(cc1)n1cc(-c3ccc(Cl)cc3)nc1s2,363.00232,[M+H]+,20.0,val,CS(=O)(=O)c1ccc2c(c1)sc1nc(-c3ccc(Cl)cc3)cn12 +460678,CS(=O)(=O)c1cc2c(cc1)n1cc(-c3ccc(Cl)cc3)nc1s2,363.00232,[M+H]+,20.0,val,CS(=O)(=O)c1ccc2c(c1)sc1nc(-c3ccc(Cl)cc3)cn12 +460679,CS(=O)(=O)c1cc2c(cc1)n1cc(-c3ccc(Cl)cc3)nc1s2,363.00232,[M+H]+,60.0,val,CS(=O)(=O)c1ccc2c(c1)sc1nc(-c3ccc(Cl)cc3)cn12 +460680,CS(=O)(=O)c1cc2c(cc1)n1cc(-c3ccc(Cl)cc3)nc1s2,363.00232,[M+H]+,20.0,val,CS(=O)(=O)c1ccc2c(c1)sc1nc(-c3ccc(Cl)cc3)cn12 +460681,CS(=O)(=O)c1cc2c(cc1)n1cc(-c3ccc(Cl)cc3)nc1s2,363.00232,[M+H]+,60.0,val,CS(=O)(=O)c1ccc2c(c1)sc1nc(-c3ccc(Cl)cc3)cn12 +460682,CS(=O)(=O)c1cc2c(cc1)n1cc(-c3ccc(Cl)cc3)nc1s2,363.00232,[M+H]+,20.0,val,CS(=O)(=O)c1ccc2c(c1)sc1nc(-c3ccc(Cl)cc3)cn12 +460683,Clc1cccc(CSc2nnc3ccc(-c4ccco4)nn23)c1,343.04149,[M+H]+,20.0,val,Clc1cccc(CSc2nnc3ccc(-c4ccco4)nn23)c1 +460684,Clc1cccc(CSc2nnc3ccc(-c4ccco4)nn23)c1,343.04149,[M+H]+,20.0,val,Clc1cccc(CSc2nnc3ccc(-c4ccco4)nn23)c1 +460685,Clc1cccc(CSc2nnc3ccc(-c4ccco4)nn23)c1,343.04149,[M+H]+,60.0,val,Clc1cccc(CSc2nnc3ccc(-c4ccco4)nn23)c1 +460686,Clc1cccc(CSc2nnc3ccc(-c4ccco4)nn23)c1,343.04149,[M+H]+,20.0,val,Clc1cccc(CSc2nnc3ccc(-c4ccco4)nn23)c1 +460687,Clc1cccc(CSc2nnc3ccc(-c4ccco4)nn23)c1,343.04149,[M+H]+,45.0,val,Clc1cccc(CSc2nnc3ccc(-c4ccco4)nn23)c1 +460688,Clc1ccccc1-c1[nH]ncc1-c1nnnn1-c1ccccc1,321.0661,[M-H]-,20.0,val,Clc1ccccc1-c1[nH]ncc1-c1nnnn1-c1ccccc1 +460689,Clc1ccccc1-c1[nH]ncc1-c1nnnn1-c1ccccc1,321.0661,[M-H]-,20.0,val,Clc1ccccc1-c1[nH]ncc1-c1nnnn1-c1ccccc1 +460690,Clc1ccccc1-c1[nH]ncc1-c1nnnn1-c1ccccc1,321.0661,[M-H]-,60.0,val,Clc1ccccc1-c1[nH]ncc1-c1nnnn1-c1ccccc1 +460691,Clc1ccccc1-c1[nH]ncc1-c1nnnn1-c1ccccc1,321.0661,[M-H]-,30.0,val,Clc1ccccc1-c1[nH]ncc1-c1nnnn1-c1ccccc1 +460692,Clc1ccccc1-c1[nH]ncc1-c1nnnn1-c1ccccc1,321.0661,[M-H]-,20.0,val,Clc1ccccc1-c1[nH]ncc1-c1nnnn1-c1ccccc1 +460693,Clc1ccccc1-c1[nH]ncc1-c1nnnn1-c1ccccc1,321.0661,[M-H]-,20.0,val,Clc1ccccc1-c1[nH]ncc1-c1nnnn1-c1ccccc1 +460694,Clc1ccccc1-c1[nH]ncc1-c1nnnn1-c1ccccc1,321.0661,[M-H]-,30.0,val,Clc1ccccc1-c1[nH]ncc1-c1nnnn1-c1ccccc1 +460695,Clc1ccccc1-c1[nH]ncc1-c1nnnn1-c1ccccc1,321.0661,[M-H]-,60.0,val,Clc1ccccc1-c1[nH]ncc1-c1nnnn1-c1ccccc1 +460696,Clc1ccccc1-c1[nH]ncc1-c1nnnn1-c1ccccc1,323.08065,[M+H]+,20.0,val,Clc1ccccc1-c1[nH]ncc1-c1nnnn1-c1ccccc1 +460697,Clc1ccccc1-c1[nH]ncc1-c1nnnn1-c1ccccc1,323.08065,[M+H]+,20.0,val,Clc1ccccc1-c1[nH]ncc1-c1nnnn1-c1ccccc1 +460698,Clc1ccccc1-c1[nH]ncc1-c1nnnn1-c1ccccc1,323.08065,[M+H]+,60.0,val,Clc1ccccc1-c1[nH]ncc1-c1nnnn1-c1ccccc1 +460699,Clc1ccccc1-c1[nH]ncc1-c1nnnn1-c1ccccc1,323.08065,[M+H]+,30.0,val,Clc1ccccc1-c1[nH]ncc1-c1nnnn1-c1ccccc1 +460700,Clc1ccccc1-c1[nH]ncc1-c1nnnn1-c1ccccc1,323.08065,[M+H]+,20.0,val,Clc1ccccc1-c1[nH]ncc1-c1nnnn1-c1ccccc1 +460701,Clc1ccccc1-c1[nH]ncc1-c1nnnn1-c1ccccc1,323.08065,[M+H]+,30.0,val,Clc1ccccc1-c1[nH]ncc1-c1nnnn1-c1ccccc1 +460702,Clc1ccccc1-c1[nH]ncc1-c1nnnn1-c1ccccc1,323.08065,[M+H]+,20.0,val,Clc1ccccc1-c1[nH]ncc1-c1nnnn1-c1ccccc1 +460703,Clc1ccccc1-c1[nH]ncc1-c1nnnn1-c1ccccc1,323.08065,[M+H]+,60.0,val,Clc1ccccc1-c1[nH]ncc1-c1nnnn1-c1ccccc1 +460704,O=C(NNc1nc2c(ccc(F)c2)n2cccc12)c1nccnc1,321.09056,[M-H]-,20.0,val,O=C(NNc1nc2cc(F)ccc2n2cccc12)c1cnccn1 +460705,O=C(NNc1nc2c(ccc(F)c2)n2cccc12)c1nccnc1,321.09056,[M-H]-,20.0,val,O=C(NNc1nc2cc(F)ccc2n2cccc12)c1cnccn1 +460706,O=C(NNc1nc2c(ccc(F)c2)n2cccc12)c1nccnc1,321.09056,[M-H]-,60.0,val,O=C(NNc1nc2cc(F)ccc2n2cccc12)c1cnccn1 +460707,O=C(NNc1nc2c(ccc(F)c2)n2cccc12)c1nccnc1,321.09056,[M-H]-,20.0,val,O=C(NNc1nc2cc(F)ccc2n2cccc12)c1cnccn1 +460708,O=C(NNc1nc2c(ccc(F)c2)n2cccc12)c1nccnc1,321.09056,[M-H]-,45.0,val,O=C(NNc1nc2cc(F)ccc2n2cccc12)c1cnccn1 +460709,O=C(NNc1nc2c(ccc(F)c2)n2cccc12)c1nccnc1,323.10511,[M+H]+,20.0,val,O=C(NNc1nc2cc(F)ccc2n2cccc12)c1cnccn1 +460710,O=C(NNc1nc2c(ccc(F)c2)n2cccc12)c1nccnc1,323.10511,[M+H]+,20.0,val,O=C(NNc1nc2cc(F)ccc2n2cccc12)c1cnccn1 +460711,O=C(NNc1nc2c(ccc(F)c2)n2cccc12)c1nccnc1,323.10511,[M+H]+,60.0,val,O=C(NNc1nc2cc(F)ccc2n2cccc12)c1cnccn1 +460712,O=C(NNc1nc2c(ccc(F)c2)n2cccc12)c1nccnc1,323.10511,[M+H]+,20.0,val,O=C(NNc1nc2cc(F)ccc2n2cccc12)c1cnccn1 +460713,O=C(NNc1nc2c(ccc(F)c2)n2cccc12)c1nccnc1,323.10511,[M+H]+,45.0,val,O=C(NNc1nc2cc(F)ccc2n2cccc12)c1cnccn1 +460714,O=C(NNc1nc2c(ccc(F)c2)n2cccc12)c1nccnc1,323.10511,[M+H]+,60.0,val,O=C(NNc1nc2cc(F)ccc2n2cccc12)c1cnccn1 +460715,O=C(NNc1nc2c(ccc(F)c2)n2cccc12)c1nccnc1,323.10511,[M+H]+,20.0,val,O=C(NNc1nc2cc(F)ccc2n2cccc12)c1cnccn1 +460716,O=C(NNc1nc2c(ccc(F)c2)n2cccc12)c1nccnc1,323.10511,[M+H]+,45.0,val,O=C(NNc1nc2cc(F)ccc2n2cccc12)c1cnccn1 +460717,O=C(NNc1nc2c(ccc(F)c2)n2cccc12)c1nccnc1,323.10511,[M+H]+,20.0,val,O=C(NNc1nc2cc(F)ccc2n2cccc12)c1cnccn1 +460718,O=C(NNc1nc2c(ccc(F)c2)n2cccc12)c1nccnc1,323.10511,[M+H]+,20.0,val,O=C(NNc1nc2cc(F)ccc2n2cccc12)c1cnccn1 +460719,O=C(NNc1nc2c(ccc(F)c2)n2cccc12)c1nccnc1,323.10511,[M+H]+,60.0,val,O=C(NNc1nc2cc(F)ccc2n2cccc12)c1cnccn1 +460720,O=C(NNc1nc2c(ccc(F)c2)n2cccc12)c1nccnc1,323.10511,[M+H]+,20.0,val,O=C(NNc1nc2cc(F)ccc2n2cccc12)c1cnccn1 +460721,O=C(NNc1nc2c(ccc(F)c2)n2cccc12)c1nccnc1,323.10511,[M+H]+,45.0,val,O=C(NNc1nc2cc(F)ccc2n2cccc12)c1cnccn1 +460722,O=C(NNc1nc2c(ccc(F)c2)n2cccc12)c1nccnc1,323.10511,[M+H]+,60.0,val,O=C(NNc1nc2cc(F)ccc2n2cccc12)c1cnccn1 +460723,O=C(NNc1nc2c(ccc(F)c2)n2cccc12)c1nccnc1,323.10511,[M+H]+,20.0,val,O=C(NNc1nc2cc(F)ccc2n2cccc12)c1cnccn1 +460724,O=C(NNc1nc2c(ccc(F)c2)n2cccc12)c1nccnc1,323.10511,[M+H]+,45.0,val,O=C(NNc1nc2cc(F)ccc2n2cccc12)c1cnccn1 +460725,O=C(NNc1nc2c(ccc(F)c2)n2cccc12)c1nccnc1,323.10511,[M+H]+,20.0,val,O=C(NNc1nc2cc(F)ccc2n2cccc12)c1cnccn1 +460726,O=C(NNc1nc2c(ccc(F)c2)n2cccc12)c1nccnc1,323.10511,[M+H]+,20.0,val,O=C(NNc1nc2cc(F)ccc2n2cccc12)c1cnccn1 +460727,O=C(NNc1nc2c(ccc(F)c2)n2cccc12)c1nccnc1,323.10511,[M+H]+,60.0,val,O=C(NNc1nc2cc(F)ccc2n2cccc12)c1cnccn1 +460728,O=C(NNc1nc2c(ccc(F)c2)n2cccc12)c1nccnc1,323.10511,[M+H]+,20.0,val,O=C(NNc1nc2cc(F)ccc2n2cccc12)c1cnccn1 +460729,O=C(NNc1nc2c(ccc(F)c2)n2cccc12)c1nccnc1,323.10511,[M+H]+,45.0,val,O=C(NNc1nc2cc(F)ccc2n2cccc12)c1cnccn1 +460730,O=C(NNc1nc2c(ccc(F)c2)n2cccc12)c1nccnc1,323.10511,[M+H]+,60.0,val,O=C(NNc1nc2cc(F)ccc2n2cccc12)c1cnccn1 +460731,O=C(NNc1nc2c(ccc(F)c2)n2cccc12)c1nccnc1,323.10511,[M+H]+,20.0,val,O=C(NNc1nc2cc(F)ccc2n2cccc12)c1cnccn1 +460732,O=C(NNc1nc2c(ccc(F)c2)n2cccc12)c1nccnc1,323.10511,[M+H]+,45.0,val,O=C(NNc1nc2cc(F)ccc2n2cccc12)c1cnccn1 +460733,O=c1c2c(ncn1Cc1cnccc1)n(-c1cc(F)ccc1)nn2,367.09604,[M+FA]-,20.0,val,O=c1c2nnn(-c3cccc(F)c3)c2ncn1Cc1cccnc1 +460734,O=c1c2c(ncn1Cc1cnccc1)n(-c1cc(F)ccc1)nn2,367.09604,[M+FA]-,20.0,val,O=c1c2nnn(-c3cccc(F)c3)c2ncn1Cc1cccnc1 +460735,O=c1c2c(ncn1Cc1cnccc1)n(-c1cc(F)ccc1)nn2,367.09604,[M+FA]-,60.0,val,O=c1c2nnn(-c3cccc(F)c3)c2ncn1Cc1cccnc1 +460736,O=c1c2c(ncn1Cc1cnccc1)n(-c1cc(F)ccc1)nn2,367.09604,[M+FA]-,15.0,val,O=c1c2nnn(-c3cccc(F)c3)c2ncn1Cc1cccnc1 +460737,O=c1c2c(ncn1Cc1cnccc1)n(-c1cc(F)ccc1)nn2,367.09604,[M+FA]-,20.0,val,O=c1c2nnn(-c3cccc(F)c3)c2ncn1Cc1cccnc1 +460738,O=c1c2c(ncn1Cc1cnccc1)n(-c1cc(F)ccc1)nn2,323.10511,[M+H]+,20.0,val,O=c1c2nnn(-c3cccc(F)c3)c2ncn1Cc1cccnc1 +460739,O=c1c2c(ncn1Cc1cnccc1)n(-c1cc(F)ccc1)nn2,323.10511,[M+H]+,20.0,val,O=c1c2nnn(-c3cccc(F)c3)c2ncn1Cc1cccnc1 +460740,O=c1c2c(ncn1Cc1cnccc1)n(-c1cc(F)ccc1)nn2,323.10511,[M+H]+,60.0,val,O=c1c2nnn(-c3cccc(F)c3)c2ncn1Cc1cccnc1 +460741,O=c1c2c(ncn1Cc1cnccc1)n(-c1cc(F)ccc1)nn2,323.10511,[M+H]+,30.0,val,O=c1c2nnn(-c3cccc(F)c3)c2ncn1Cc1cccnc1 +460742,O=c1c2c(ncn1Cc1cnccc1)n(-c1cc(F)ccc1)nn2,323.10511,[M+H]+,20.0,val,O=c1c2nnn(-c3cccc(F)c3)c2ncn1Cc1cccnc1 +460743,c1ccc(-c2noc(Cc3nc(-c4cccs4)cs3)n2)cc1,326.04163,[M+H]+,20.0,val,c1ccc(-c2noc(Cc3nc(-c4cccs4)cs3)n2)cc1 +460744,c1ccc(-c2noc(Cc3nc(-c4cccs4)cs3)n2)cc1,326.04163,[M+H]+,20.0,val,c1ccc(-c2noc(Cc3nc(-c4cccs4)cs3)n2)cc1 +460745,c1ccc(-c2noc(Cc3nc(-c4cccs4)cs3)n2)cc1,326.04163,[M+H]+,60.0,val,c1ccc(-c2noc(Cc3nc(-c4cccs4)cs3)n2)cc1 +460746,c1ccc(-c2noc(Cc3nc(-c4cccs4)cs3)n2)cc1,326.04163,[M+H]+,30.0,val,c1ccc(-c2noc(Cc3nc(-c4cccs4)cs3)n2)cc1 +460747,c1ccc(-c2noc(Cc3nc(-c4cccs4)cs3)n2)cc1,326.04163,[M+H]+,20.0,val,c1ccc(-c2noc(Cc3nc(-c4cccs4)cs3)n2)cc1 +460748,c1ccc(-c2noc(Cc3nc(-c4cccs4)cs3)n2)cc1,326.04163,[M+H]+,20.0,val,c1ccc(-c2noc(Cc3nc(-c4cccs4)cs3)n2)cc1 +460749,c1ccc(-c2noc(Cc3nc(-c4cccs4)cs3)n2)cc1,326.04163,[M+H]+,20.0,val,c1ccc(-c2noc(Cc3nc(-c4cccs4)cs3)n2)cc1 +460750,c1ccc(-c2noc(Cc3nc(-c4cccs4)cs3)n2)cc1,326.04163,[M+H]+,60.0,val,c1ccc(-c2noc(Cc3nc(-c4cccs4)cs3)n2)cc1 +460751,c1ccc(-c2noc(Cc3nc(-c4cccs4)cs3)n2)cc1,326.04163,[M+H]+,30.0,val,c1ccc(-c2noc(Cc3nc(-c4cccs4)cs3)n2)cc1 +460752,c1ccc(-c2noc(Cc3nc(-c4cccs4)cs3)n2)cc1,326.04163,[M+H]+,20.0,val,c1ccc(-c2noc(Cc3nc(-c4cccs4)cs3)n2)cc1 +460753,c1ccc(-c2noc(Cc3nc(-c4cccs4)cs3)n2)cc1,326.04163,[M+H]+,60.0,val,c1ccc(-c2noc(Cc3nc(-c4cccs4)cs3)n2)cc1 +460754,c1ccc(-c2noc(Cc3nc(-c4cccs4)cs3)n2)cc1,326.04163,[M+H]+,30.0,val,c1ccc(-c2noc(Cc3nc(-c4cccs4)cs3)n2)cc1 +460755,c1ccc(-c2noc(Cc3nc(-c4cccs4)cs3)n2)cc1,326.04163,[M+H]+,20.0,val,c1ccc(-c2noc(Cc3nc(-c4cccs4)cs3)n2)cc1 +460756,CN1C(=O)CN=C(c2ccc(Cl)cc2)c2c1ccc(Cl)c2,319.03994,[M+H]+,20.0,val,CN1C(=O)CN=C(c2ccc(Cl)cc2)c2cc(Cl)ccc21 +460757,CN1C(=O)CN=C(c2ccc(Cl)cc2)c2c1ccc(Cl)c2,319.03994,[M+H]+,20.0,val,CN1C(=O)CN=C(c2ccc(Cl)cc2)c2cc(Cl)ccc21 +460758,CN1C(=O)CN=C(c2ccc(Cl)cc2)c2c1ccc(Cl)c2,319.03994,[M+H]+,60.0,val,CN1C(=O)CN=C(c2ccc(Cl)cc2)c2cc(Cl)ccc21 +460759,CN1C(=O)CN=C(c2ccc(Cl)cc2)c2c1ccc(Cl)c2,319.03994,[M+H]+,20.0,val,CN1C(=O)CN=C(c2ccc(Cl)cc2)c2cc(Cl)ccc21 +460760,CN1C(=O)CN=C(c2ccc(Cl)cc2)c2c1ccc(Cl)c2,319.03994,[M+H]+,45.0,val,CN1C(=O)CN=C(c2ccc(Cl)cc2)c2cc(Cl)ccc21 +460761,Cc1nc2ccccc2n(Cc2c(Cl)cccc2Cl)c1=O,319.03994,[M+H]+,20.0,val,Cc1nc2ccccc2n(Cc2c(Cl)cccc2Cl)c1=O +460762,Cc1nc2ccccc2n(Cc2c(Cl)cccc2Cl)c1=O,319.03994,[M+H]+,20.0,val,Cc1nc2ccccc2n(Cc2c(Cl)cccc2Cl)c1=O +460763,Cc1nc2ccccc2n(Cc2c(Cl)cccc2Cl)c1=O,319.03994,[M+H]+,45.0,val,Cc1nc2ccccc2n(Cc2c(Cl)cccc2Cl)c1=O +460764,Cc1nc2ccccc2n(Cc2c(Cl)cccc2Cl)c1=O,319.03994,[M+H]+,60.0,val,Cc1nc2ccccc2n(Cc2c(Cl)cccc2Cl)c1=O +460765,Cc1nc2ccccc2n(Cc2c(Cl)cccc2Cl)c1=O,319.03994,[M+H]+,20.0,val,Cc1nc2ccccc2n(Cc2c(Cl)cccc2Cl)c1=O +460766,Cc1nc2ccccc2n(Cc2c(Cl)cccc2Cl)c1=O,319.03994,[M+H]+,45.0,val,Cc1nc2ccccc2n(Cc2c(Cl)cccc2Cl)c1=O +460767,Cc1nc2ccccc2n(Cc2c(Cl)cccc2Cl)c1=O,319.03994,[M+H]+,60.0,val,Cc1nc2ccccc2n(Cc2c(Cl)cccc2Cl)c1=O +460768,Cc1nc2ccccc2n(Cc2c(Cl)cccc2Cl)c1=O,319.03994,[M+H]+,20.0,val,Cc1nc2ccccc2n(Cc2c(Cl)cccc2Cl)c1=O +460769,Clc1ccc(-c2nnc(CCc3ccccc3)o2)c(Cl)c1,319.03994,[M+H]+,45.0,val,Clc1ccc(-c2nnc(CCc3ccccc3)o2)c(Cl)c1 +460770,Clc1ccc(-c2nnc(CCc3ccccc3)o2)c(Cl)c1,319.03994,[M+H]+,45.0,val,Clc1ccc(-c2nnc(CCc3ccccc3)o2)c(Cl)c1 +460771,Clc1ccc(-c2nnc(CCc3ccccc3)o2)c(Cl)c1,319.03994,[M+H]+,45.0,val,Clc1ccc(-c2nnc(CCc3ccccc3)o2)c(Cl)c1 +460772,Clc1ccc(-c2nnc(CCc3ccccc3)o2)c(Cl)c1,319.03994,[M+H]+,20.0,val,Clc1ccc(-c2nnc(CCc3ccccc3)o2)c(Cl)c1 +460773,Clc1ccc(-c2nnc(CCc3ccccc3)o2)c(Cl)c1,319.03994,[M+H]+,60.0,val,Clc1ccc(-c2nnc(CCc3ccccc3)o2)c(Cl)c1 +460774,Clc1ccc(CSc2ccc(-c3ccccn3)nn2)cc1,314.05132,[M+H]+,20.0,val,Clc1ccc(CSc2ccc(-c3ccccn3)nn2)cc1 +460775,Clc1ccc(CSc2ccc(-c3ccccn3)nn2)cc1,314.05132,[M+H]+,20.0,val,Clc1ccc(CSc2ccc(-c3ccccn3)nn2)cc1 +460776,Clc1ccc(CSc2ccc(-c3ccccn3)nn2)cc1,314.05132,[M+H]+,45.0,val,Clc1ccc(CSc2ccc(-c3ccccn3)nn2)cc1 +460777,Clc1ccc(CSc2ccc(-c3ccccn3)nn2)cc1,314.05132,[M+H]+,60.0,val,Clc1ccc(CSc2ccc(-c3ccccn3)nn2)cc1 +460778,Clc1ccc(CSc2ccc(-c3ccccn3)nn2)cc1,314.05132,[M+H]+,20.0,val,Clc1ccc(CSc2ccc(-c3ccccn3)nn2)cc1 +460779,Clc1ccc(-c2ccc(SCc3cccnc3)nn2)cc1,314.05132,[M+H]+,20.0,val,Clc1ccc(-c2ccc(SCc3cccnc3)nn2)cc1 +460780,Clc1ccc(-c2ccc(SCc3cccnc3)nn2)cc1,314.05132,[M+H]+,20.0,val,Clc1ccc(-c2ccc(SCc3cccnc3)nn2)cc1 +460781,Clc1ccc(-c2ccc(SCc3cccnc3)nn2)cc1,314.05132,[M+H]+,45.0,val,Clc1ccc(-c2ccc(SCc3cccnc3)nn2)cc1 +460782,Clc1ccc(-c2ccc(SCc3cccnc3)nn2)cc1,314.05132,[M+H]+,60.0,val,Clc1ccc(-c2ccc(SCc3cccnc3)nn2)cc1 +460783,Clc1ccc(-c2ccc(SCc3cccnc3)nn2)cc1,314.05132,[M+H]+,20.0,val,Clc1ccc(-c2ccc(SCc3cccnc3)nn2)cc1 +460784,Clc1ccc(-c2ccc(SCc3cccnc3)nn2)cc1,314.05132,[M+H]+,20.0,val,Clc1ccc(-c2ccc(SCc3cccnc3)nn2)cc1 +460785,Clc1ccc(-c2ccc(SCc3cccnc3)nn2)cc1,314.05132,[M+H]+,45.0,val,Clc1ccc(-c2ccc(SCc3cccnc3)nn2)cc1 +460786,Clc1ccc(-c2ccc(SCc3cccnc3)nn2)cc1,314.05132,[M+H]+,60.0,val,Clc1ccc(-c2ccc(SCc3cccnc3)nn2)cc1 +460787,Cc1nc(C(=O)Nc2cccc(-c3ccn[nH]3)c2)cc(C(F)(F)F)n1,346.09212,[M-H]-,20.0,val,Cc1nc(C(=O)Nc2cccc(-c3ccn[nH]3)c2)cc(C(F)(F)F)n1 +460788,Cc1nc(C(=O)Nc2cccc(-c3ccn[nH]3)c2)cc(C(F)(F)F)n1,346.09212,[M-H]-,20.0,val,Cc1nc(C(=O)Nc2cccc(-c3ccn[nH]3)c2)cc(C(F)(F)F)n1 +460789,Cc1nc(C(=O)Nc2cccc(-c3ccn[nH]3)c2)cc(C(F)(F)F)n1,346.09212,[M-H]-,45.0,val,Cc1nc(C(=O)Nc2cccc(-c3ccn[nH]3)c2)cc(C(F)(F)F)n1 +460790,Cc1nc(C(=O)Nc2cccc(-c3ccn[nH]3)c2)cc(C(F)(F)F)n1,346.09212,[M-H]-,60.0,val,Cc1nc(C(=O)Nc2cccc(-c3ccn[nH]3)c2)cc(C(F)(F)F)n1 +460791,Cc1nc(C(=O)Nc2cccc(-c3ccn[nH]3)c2)cc(C(F)(F)F)n1,346.09212,[M-H]-,20.0,val,Cc1nc(C(=O)Nc2cccc(-c3ccn[nH]3)c2)cc(C(F)(F)F)n1 +460792,Cc1nc(C(=O)Nc2cccc(-c3ccn[nH]3)c2)cc(C(F)(F)F)n1,346.09212,[M-H]-,45.0,val,Cc1nc(C(=O)Nc2cccc(-c3ccn[nH]3)c2)cc(C(F)(F)F)n1 +460793,Cc1nc(C(=O)Nc2cccc(-c3ccn[nH]3)c2)cc(C(F)(F)F)n1,346.09212,[M-H]-,20.0,val,Cc1nc(C(=O)Nc2cccc(-c3ccn[nH]3)c2)cc(C(F)(F)F)n1 +460794,Cc1nc(C(=O)Nc2cccc(-c3ccn[nH]3)c2)cc(C(F)(F)F)n1,346.09212,[M-H]-,60.0,val,Cc1nc(C(=O)Nc2cccc(-c3ccn[nH]3)c2)cc(C(F)(F)F)n1 +460795,Cc1nc(C(=O)Nc2cccc(-c3ccn[nH]3)c2)cc(C(F)(F)F)n1,382.0688,[M+Cl]-,20.0,val,Cc1nc(C(=O)Nc2cccc(-c3ccn[nH]3)c2)cc(C(F)(F)F)n1 +460796,Cc1nc(C(=O)Nc2cccc(-c3ccn[nH]3)c2)cc(C(F)(F)F)n1,382.0688,[M+Cl]-,20.0,val,Cc1nc(C(=O)Nc2cccc(-c3ccn[nH]3)c2)cc(C(F)(F)F)n1 +460797,Cc1nc(C(=O)Nc2cccc(-c3ccn[nH]3)c2)cc(C(F)(F)F)n1,382.0688,[M+Cl]-,60.0,val,Cc1nc(C(=O)Nc2cccc(-c3ccn[nH]3)c2)cc(C(F)(F)F)n1 +460798,Cc1nc(C(=O)Nc2cccc(-c3ccn[nH]3)c2)cc(C(F)(F)F)n1,382.0688,[M+Cl]-,20.0,val,Cc1nc(C(=O)Nc2cccc(-c3ccn[nH]3)c2)cc(C(F)(F)F)n1 +460799,Cc1nc(C(=O)Nc2cccc(-c3ccn[nH]3)c2)cc(C(F)(F)F)n1,392.0976,[M+FA]-,20.0,val,Cc1nc(C(=O)Nc2cccc(-c3ccn[nH]3)c2)cc(C(F)(F)F)n1 +460800,Cc1nc(C(=O)Nc2cccc(-c3ccn[nH]3)c2)cc(C(F)(F)F)n1,392.0976,[M+FA]-,20.0,val,Cc1nc(C(=O)Nc2cccc(-c3ccn[nH]3)c2)cc(C(F)(F)F)n1 +460801,Cc1nc(C(=O)Nc2cccc(-c3ccn[nH]3)c2)cc(C(F)(F)F)n1,392.0976,[M+FA]-,60.0,val,Cc1nc(C(=O)Nc2cccc(-c3ccn[nH]3)c2)cc(C(F)(F)F)n1 +460802,Cc1nc(C(=O)Nc2cccc(-c3ccn[nH]3)c2)cc(C(F)(F)F)n1,392.0976,[M+FA]-,15.0,val,Cc1nc(C(=O)Nc2cccc(-c3ccn[nH]3)c2)cc(C(F)(F)F)n1 +460803,Cc1nc(C(=O)Nc2cccc(-c3ccn[nH]3)c2)cc(C(F)(F)F)n1,392.0976,[M+FA]-,20.0,val,Cc1nc(C(=O)Nc2cccc(-c3ccn[nH]3)c2)cc(C(F)(F)F)n1 +460804,Cc1nc(C(=O)Nc2cccc(-c3ccn[nH]3)c2)cc(C(F)(F)F)n1,348.10667,[M+H]+,20.0,val,Cc1nc(C(=O)Nc2cccc(-c3ccn[nH]3)c2)cc(C(F)(F)F)n1 +460805,Cc1nc(C(=O)Nc2cccc(-c3ccn[nH]3)c2)cc(C(F)(F)F)n1,348.10667,[M+H]+,20.0,val,Cc1nc(C(=O)Nc2cccc(-c3ccn[nH]3)c2)cc(C(F)(F)F)n1 +460806,Cc1nc(C(=O)Nc2cccc(-c3ccn[nH]3)c2)cc(C(F)(F)F)n1,348.10667,[M+H]+,45.0,val,Cc1nc(C(=O)Nc2cccc(-c3ccn[nH]3)c2)cc(C(F)(F)F)n1 +460807,Cc1nc(C(=O)Nc2cccc(-c3ccn[nH]3)c2)cc(C(F)(F)F)n1,348.10667,[M+H]+,60.0,val,Cc1nc(C(=O)Nc2cccc(-c3ccn[nH]3)c2)cc(C(F)(F)F)n1 +460808,Cc1nc(C(=O)Nc2cccc(-c3ccn[nH]3)c2)cc(C(F)(F)F)n1,348.10667,[M+H]+,20.0,val,Cc1nc(C(=O)Nc2cccc(-c3ccn[nH]3)c2)cc(C(F)(F)F)n1 +460809,Cc1nc(C(=O)Nc2cccc(-c3ccn[nH]3)c2)cc(C(F)(F)F)n1,348.10667,[M+H]+,60.0,val,Cc1nc(C(=O)Nc2cccc(-c3ccn[nH]3)c2)cc(C(F)(F)F)n1 +460810,Cc1nc(C(=O)Nc2cccc(-c3ccn[nH]3)c2)cc(C(F)(F)F)n1,348.10667,[M+H]+,45.0,val,Cc1nc(C(=O)Nc2cccc(-c3ccn[nH]3)c2)cc(C(F)(F)F)n1 +460811,Cc1nc(C(=O)Nc2cccc(-c3ccn[nH]3)c2)cc(C(F)(F)F)n1,348.10667,[M+H]+,20.0,val,Cc1nc(C(=O)Nc2cccc(-c3ccn[nH]3)c2)cc(C(F)(F)F)n1 +460812,COC(=O)Nc1nc2c(cc(C(=O)c3ccc(F)cc3)cc2)[nH]1,312.07899,[M-H]-,20.0,val,COC(=O)Nc1nc2ccc(C(=O)c3ccc(F)cc3)cc2[nH]1 +460813,COC(=O)Nc1nc2c(cc(C(=O)c3ccc(F)cc3)cc2)[nH]1,312.07899,[M-H]-,20.0,val,COC(=O)Nc1nc2ccc(C(=O)c3ccc(F)cc3)cc2[nH]1 +460814,COC(=O)Nc1nc2c(cc(C(=O)c3ccc(F)cc3)cc2)[nH]1,312.07899,[M-H]-,60.0,val,COC(=O)Nc1nc2ccc(C(=O)c3ccc(F)cc3)cc2[nH]1 +460815,COC(=O)Nc1nc2c(cc(C(=O)c3ccc(F)cc3)cc2)[nH]1,312.07899,[M-H]-,30.0,val,COC(=O)Nc1nc2ccc(C(=O)c3ccc(F)cc3)cc2[nH]1 +460816,COC(=O)Nc1nc2c(cc(C(=O)c3ccc(F)cc3)cc2)[nH]1,312.07899,[M-H]-,20.0,val,COC(=O)Nc1nc2ccc(C(=O)c3ccc(F)cc3)cc2[nH]1 +460817,COC(=O)Nc1nc2c(cc(C(=O)c3ccc(F)cc3)cc2)[nH]1,314.09355,[M+H]+,20.0,val,COC(=O)Nc1nc2ccc(C(=O)c3ccc(F)cc3)cc2[nH]1 +460818,COC(=O)Nc1nc2c(cc(C(=O)c3ccc(F)cc3)cc2)[nH]1,314.09355,[M+H]+,20.0,val,COC(=O)Nc1nc2ccc(C(=O)c3ccc(F)cc3)cc2[nH]1 +460819,COC(=O)Nc1nc2c(cc(C(=O)c3ccc(F)cc3)cc2)[nH]1,314.09355,[M+H]+,60.0,val,COC(=O)Nc1nc2ccc(C(=O)c3ccc(F)cc3)cc2[nH]1 +460820,COC(=O)Nc1nc2c(cc(C(=O)c3ccc(F)cc3)cc2)[nH]1,314.09355,[M+H]+,30.0,val,COC(=O)Nc1nc2ccc(C(=O)c3ccc(F)cc3)cc2[nH]1 +460821,COC(=O)Nc1nc2c(cc(C(=O)c3ccc(F)cc3)cc2)[nH]1,314.09355,[M+H]+,20.0,val,COC(=O)Nc1nc2ccc(C(=O)c3ccc(F)cc3)cc2[nH]1 +460822,COC(=O)Nc1nc2c(cc(C(=O)c3ccc(F)cc3)cc2)[nH]1,312.07899,[M-H]-,20.0,val,COC(=O)Nc1nc2ccc(C(=O)c3ccc(F)cc3)cc2[nH]1 +460823,COC(=O)Nc1nc2c(cc(C(=O)c3ccc(F)cc3)cc2)[nH]1,312.07899,[M-H]-,20.0,val,COC(=O)Nc1nc2ccc(C(=O)c3ccc(F)cc3)cc2[nH]1 +460824,COC(=O)Nc1nc2c(cc(C(=O)c3ccc(F)cc3)cc2)[nH]1,312.07899,[M-H]-,60.0,val,COC(=O)Nc1nc2ccc(C(=O)c3ccc(F)cc3)cc2[nH]1 +460825,COC(=O)Nc1nc2c(cc(C(=O)c3ccc(F)cc3)cc2)[nH]1,312.07899,[M-H]-,30.0,val,COC(=O)Nc1nc2ccc(C(=O)c3ccc(F)cc3)cc2[nH]1 +460826,COC(=O)Nc1nc2c(cc(C(=O)c3ccc(F)cc3)cc2)[nH]1,312.07899,[M-H]-,20.0,val,COC(=O)Nc1nc2ccc(C(=O)c3ccc(F)cc3)cc2[nH]1 +460827,COC(=O)Nc1nc2c(cc(C(=O)c3ccc(F)cc3)cc2)[nH]1,314.09355,[M+H]+,20.0,val,COC(=O)Nc1nc2ccc(C(=O)c3ccc(F)cc3)cc2[nH]1 +460828,COC(=O)Nc1nc2c(cc(C(=O)c3ccc(F)cc3)cc2)[nH]1,314.09355,[M+H]+,20.0,val,COC(=O)Nc1nc2ccc(C(=O)c3ccc(F)cc3)cc2[nH]1 +460829,COC(=O)Nc1nc2c(cc(C(=O)c3ccc(F)cc3)cc2)[nH]1,314.09355,[M+H]+,60.0,val,COC(=O)Nc1nc2ccc(C(=O)c3ccc(F)cc3)cc2[nH]1 +460830,COC(=O)Nc1nc2c(cc(C(=O)c3ccc(F)cc3)cc2)[nH]1,314.09355,[M+H]+,30.0,val,COC(=O)Nc1nc2ccc(C(=O)c3ccc(F)cc3)cc2[nH]1 +460831,COC(=O)Nc1nc2c(cc(C(=O)c3ccc(F)cc3)cc2)[nH]1,314.09355,[M+H]+,20.0,val,COC(=O)Nc1nc2ccc(C(=O)c3ccc(F)cc3)cc2[nH]1 +460832,COC(=O)Nc1nc2c(cc(C(=O)c3ccc(F)cc3)cc2)[nH]1,314.09355,[M+H]+,60.0,val,COC(=O)Nc1nc2ccc(C(=O)c3ccc(F)cc3)cc2[nH]1 +460833,COC(=O)Nc1nc2c(cc(C(=O)c3ccc(F)cc3)cc2)[nH]1,314.09355,[M+H]+,30.0,val,COC(=O)Nc1nc2ccc(C(=O)c3ccc(F)cc3)cc2[nH]1 +460834,COC(=O)Nc1nc2c(cc(C(=O)c3ccc(F)cc3)cc2)[nH]1,314.09355,[M+H]+,20.0,val,COC(=O)Nc1nc2ccc(C(=O)c3ccc(F)cc3)cc2[nH]1 +460835,Cc1ccc(-c2noc(-c3ccc(C(=O)O)cc3)n2)cc1,279.07752,[M-H]-,20.0,val,Cc1ccc(-c2noc(-c3ccc(C(=O)O)cc3)n2)cc1 +460836,Cc1ccc(-c2noc(-c3ccc(C(=O)O)cc3)n2)cc1,279.07752,[M-H]-,20.0,val,Cc1ccc(-c2noc(-c3ccc(C(=O)O)cc3)n2)cc1 +460837,Cc1ccc(-c2noc(-c3ccc(C(=O)O)cc3)n2)cc1,279.07752,[M-H]-,60.0,val,Cc1ccc(-c2noc(-c3ccc(C(=O)O)cc3)n2)cc1 +460838,Cc1ccc(-c2noc(-c3ccc(C(=O)O)cc3)n2)cc1,279.07752,[M-H]-,30.0,val,Cc1ccc(-c2noc(-c3ccc(C(=O)O)cc3)n2)cc1 +460839,Cc1ccc(-c2noc(-c3ccc(C(=O)O)cc3)n2)cc1,279.07752,[M-H]-,20.0,val,Cc1ccc(-c2noc(-c3ccc(C(=O)O)cc3)n2)cc1 +460840,Cc1ccc(-c2noc(-c3ccc(C(=O)O)cc3)n2)cc1,279.07752,[M-H]-,60.0,val,Cc1ccc(-c2noc(-c3ccc(C(=O)O)cc3)n2)cc1 +460841,Cc1ccc(-c2noc(-c3ccc(C(=O)O)cc3)n2)cc1,279.07752,[M-H]-,30.0,val,Cc1ccc(-c2noc(-c3ccc(C(=O)O)cc3)n2)cc1 +460842,Cc1ccc(-c2noc(-c3ccc(C(=O)O)cc3)n2)cc1,279.07752,[M-H]-,20.0,val,Cc1ccc(-c2noc(-c3ccc(C(=O)O)cc3)n2)cc1 +460843,Cc1ccc(-c2noc(-c3ccc(C(=O)O)cc3)n2)cc1,279.07752,[M-H]-,20.0,val,Cc1ccc(-c2noc(-c3ccc(C(=O)O)cc3)n2)cc1 +460844,Cc1ccc(-c2noc(-c3ccc(C(=O)O)cc3)n2)cc1,279.07752,[M-H]-,20.0,val,Cc1ccc(-c2noc(-c3ccc(C(=O)O)cc3)n2)cc1 +460845,Cc1ccc(-c2noc(-c3ccc(C(=O)O)cc3)n2)cc1,279.07752,[M-H]-,60.0,val,Cc1ccc(-c2noc(-c3ccc(C(=O)O)cc3)n2)cc1 +460846,Cc1ccc(-c2noc(-c3ccc(C(=O)O)cc3)n2)cc1,279.07752,[M-H]-,30.0,val,Cc1ccc(-c2noc(-c3ccc(C(=O)O)cc3)n2)cc1 +460847,Cc1ccc(-c2noc(-c3ccc(C(=O)O)cc3)n2)cc1,279.07752,[M-H]-,20.0,val,Cc1ccc(-c2noc(-c3ccc(C(=O)O)cc3)n2)cc1 +460848,Cc1ccc(-c2noc(-c3ccc(C(=O)O)cc3)n2)cc1,279.07752,[M-H]-,60.0,val,Cc1ccc(-c2noc(-c3ccc(C(=O)O)cc3)n2)cc1 +460849,Cc1ccc(-c2noc(-c3ccc(C(=O)O)cc3)n2)cc1,279.07752,[M-H]-,30.0,val,Cc1ccc(-c2noc(-c3ccc(C(=O)O)cc3)n2)cc1 +460850,Cc1ccc(-c2noc(-c3ccc(C(=O)O)cc3)n2)cc1,279.07752,[M-H]-,20.0,val,Cc1ccc(-c2noc(-c3ccc(C(=O)O)cc3)n2)cc1 +460851,N#C/C(=C\c1cc(O)c(O)cc1)C(=O)Nc1ccccc1,279.07752,[M-H]-,20.0,val,N#C/C(=C\c1ccc(O)c(O)c1)C(=O)Nc1ccccc1 +460852,N#C/C(=C\c1cc(O)c(O)cc1)C(=O)Nc1ccccc1,279.07752,[M-H]-,20.0,val,N#C/C(=C\c1ccc(O)c(O)c1)C(=O)Nc1ccccc1 +460853,N#C/C(=C\c1cc(O)c(O)cc1)C(=O)Nc1ccccc1,279.07752,[M-H]-,60.0,val,N#C/C(=C\c1ccc(O)c(O)c1)C(=O)Nc1ccccc1 +460854,N#C/C(=C\c1cc(O)c(O)cc1)C(=O)Nc1ccccc1,279.07752,[M-H]-,30.0,val,N#C/C(=C\c1ccc(O)c(O)c1)C(=O)Nc1ccccc1 +460855,N#C/C(=C\c1cc(O)c(O)cc1)C(=O)Nc1ccccc1,279.07752,[M-H]-,20.0,val,N#C/C(=C\c1ccc(O)c(O)c1)C(=O)Nc1ccccc1 +460856,N#C/C(=C\c1cc(O)c(O)cc1)C(=O)Nc1ccccc1,279.07752,[M-H]-,60.0,val,N#C/C(=C\c1ccc(O)c(O)c1)C(=O)Nc1ccccc1 +460857,N#C/C(=C\c1cc(O)c(O)cc1)C(=O)Nc1ccccc1,279.07752,[M-H]-,30.0,val,N#C/C(=C\c1ccc(O)c(O)c1)C(=O)Nc1ccccc1 +460858,N#C/C(=C\c1cc(O)c(O)cc1)C(=O)Nc1ccccc1,279.07752,[M-H]-,20.0,val,N#C/C(=C\c1ccc(O)c(O)c1)C(=O)Nc1ccccc1 +460859,NC(=O)c1c(Oc2ccccc2)oc(-c2ccccc2)n1,281.09207,[M+H]+,20.0,val,NC(=O)c1nc(-c2ccccc2)oc1Oc1ccccc1 +460860,NC(=O)c1c(Oc2ccccc2)oc(-c2ccccc2)n1,281.09207,[M+H]+,20.0,val,NC(=O)c1nc(-c2ccccc2)oc1Oc1ccccc1 +460861,NC(=O)c1c(Oc2ccccc2)oc(-c2ccccc2)n1,281.09207,[M+H]+,60.0,val,NC(=O)c1nc(-c2ccccc2)oc1Oc1ccccc1 +460862,NC(=O)c1c(Oc2ccccc2)oc(-c2ccccc2)n1,281.09207,[M+H]+,15.0,val,NC(=O)c1nc(-c2ccccc2)oc1Oc1ccccc1 +460863,NC(=O)c1c(Oc2ccccc2)oc(-c2ccccc2)n1,281.09207,[M+H]+,20.0,val,NC(=O)c1nc(-c2ccccc2)oc1Oc1ccccc1 +460864,COc1c(OC)c2nccc3c4ccccc4n(c1=O)c23,281.09207,[M+H]+,20.0,val,COc1c(OC)c2nccc3c4ccccc4n(c1=O)c23 +460865,COc1c(OC)c2nccc3c4ccccc4n(c1=O)c23,281.09207,[M+H]+,20.0,val,COc1c(OC)c2nccc3c4ccccc4n(c1=O)c23 +460866,COc1c(OC)c2nccc3c4ccccc4n(c1=O)c23,281.09207,[M+H]+,45.0,val,COc1c(OC)c2nccc3c4ccccc4n(c1=O)c23 +460867,COc1c(OC)c2nccc3c4ccccc4n(c1=O)c23,281.09207,[M+H]+,60.0,val,COc1c(OC)c2nccc3c4ccccc4n(c1=O)c23 +460868,COc1c(OC)c2nccc3c4ccccc4n(c1=O)c23,281.09207,[M+H]+,20.0,val,COc1c(OC)c2nccc3c4ccccc4n(c1=O)c23 +460869,COc1c(OC)c2nccc3c4ccccc4n(c1=O)c23,281.09207,[M+H]+,45.0,val,COc1c(OC)c2nccc3c4ccccc4n(c1=O)c23 +460870,COc1c(OC)c2nccc3c4ccccc4n(c1=O)c23,281.09207,[M+H]+,60.0,val,COc1c(OC)c2nccc3c4ccccc4n(c1=O)c23 +460871,COc1c(OC)c2nccc3c4ccccc4n(c1=O)c23,281.09207,[M+H]+,20.0,val,COc1c(OC)c2nccc3c4ccccc4n(c1=O)c23 +460872,O=[N+]([O-])c1cc2c(cc1)nc(COCc1nc3c(cc([N+](=O)[O-])cc3)[nH]1)[nH]2,367.07964,[M-H]-,20.0,val,O=[N+]([O-])c1ccc2nc(COCc3nc4ccc([N+](=O)[O-])cc4[nH]3)[nH]c2c1 +460873,O=[N+]([O-])c1cc2c(cc1)nc(COCc1nc3c(cc([N+](=O)[O-])cc3)[nH]1)[nH]2,367.07964,[M-H]-,20.0,val,O=[N+]([O-])c1ccc2nc(COCc3nc4ccc([N+](=O)[O-])cc4[nH]3)[nH]c2c1 +460874,O=[N+]([O-])c1cc2c(cc1)nc(COCc1nc3c(cc([N+](=O)[O-])cc3)[nH]1)[nH]2,367.07964,[M-H]-,60.0,val,O=[N+]([O-])c1ccc2nc(COCc3nc4ccc([N+](=O)[O-])cc4[nH]3)[nH]c2c1 +460875,O=[N+]([O-])c1cc2c(cc1)nc(COCc1nc3c(cc([N+](=O)[O-])cc3)[nH]1)[nH]2,367.07964,[M-H]-,30.0,val,O=[N+]([O-])c1ccc2nc(COCc3nc4ccc([N+](=O)[O-])cc4[nH]3)[nH]c2c1 +460876,O=[N+]([O-])c1cc2c(cc1)nc(COCc1nc3c(cc([N+](=O)[O-])cc3)[nH]1)[nH]2,367.07964,[M-H]-,20.0,val,O=[N+]([O-])c1ccc2nc(COCc3nc4ccc([N+](=O)[O-])cc4[nH]3)[nH]c2c1 +460877,O=[N+]([O-])c1cc2c(cc1)nc(COCc1nc3c(cc([N+](=O)[O-])cc3)[nH]1)[nH]2,367.07964,[M-H]-,60.0,val,O=[N+]([O-])c1ccc2nc(COCc3nc4ccc([N+](=O)[O-])cc4[nH]3)[nH]c2c1 +460878,O=[N+]([O-])c1cc2c(cc1)nc(COCc1nc3c(cc([N+](=O)[O-])cc3)[nH]1)[nH]2,367.07964,[M-H]-,30.0,val,O=[N+]([O-])c1ccc2nc(COCc3nc4ccc([N+](=O)[O-])cc4[nH]3)[nH]c2c1 +460879,O=[N+]([O-])c1cc2c(cc1)nc(COCc1nc3c(cc([N+](=O)[O-])cc3)[nH]1)[nH]2,367.07964,[M-H]-,20.0,val,O=[N+]([O-])c1ccc2nc(COCc3nc4ccc([N+](=O)[O-])cc4[nH]3)[nH]c2c1 +460880,O=[N+]([O-])c1cc2c(cc1)nc(COCc1nc3c(cc([N+](=O)[O-])cc3)[nH]1)[nH]2,367.07964,[M-H]-,20.0,val,O=[N+]([O-])c1ccc2nc(COCc3nc4ccc([N+](=O)[O-])cc4[nH]3)[nH]c2c1 +460881,O=[N+]([O-])c1cc2c(cc1)nc(COCc1nc3c(cc([N+](=O)[O-])cc3)[nH]1)[nH]2,367.07964,[M-H]-,20.0,val,O=[N+]([O-])c1ccc2nc(COCc3nc4ccc([N+](=O)[O-])cc4[nH]3)[nH]c2c1 +460882,O=[N+]([O-])c1cc2c(cc1)nc(COCc1nc3c(cc([N+](=O)[O-])cc3)[nH]1)[nH]2,367.07964,[M-H]-,60.0,val,O=[N+]([O-])c1ccc2nc(COCc3nc4ccc([N+](=O)[O-])cc4[nH]3)[nH]c2c1 +460883,O=[N+]([O-])c1cc2c(cc1)nc(COCc1nc3c(cc([N+](=O)[O-])cc3)[nH]1)[nH]2,367.07964,[M-H]-,30.0,val,O=[N+]([O-])c1ccc2nc(COCc3nc4ccc([N+](=O)[O-])cc4[nH]3)[nH]c2c1 +460884,O=[N+]([O-])c1cc2c(cc1)nc(COCc1nc3c(cc([N+](=O)[O-])cc3)[nH]1)[nH]2,367.07964,[M-H]-,20.0,val,O=[N+]([O-])c1ccc2nc(COCc3nc4ccc([N+](=O)[O-])cc4[nH]3)[nH]c2c1 +460885,O=[N+]([O-])c1cc2c(cc1)nc(COCc1nc3c(cc([N+](=O)[O-])cc3)[nH]1)[nH]2,367.07964,[M-H]-,60.0,val,O=[N+]([O-])c1ccc2nc(COCc3nc4ccc([N+](=O)[O-])cc4[nH]3)[nH]c2c1 +460886,O=[N+]([O-])c1cc2c(cc1)nc(COCc1nc3c(cc([N+](=O)[O-])cc3)[nH]1)[nH]2,367.07964,[M-H]-,30.0,val,O=[N+]([O-])c1ccc2nc(COCc3nc4ccc([N+](=O)[O-])cc4[nH]3)[nH]c2c1 +460887,O=[N+]([O-])c1cc2c(cc1)nc(COCc1nc3c(cc([N+](=O)[O-])cc3)[nH]1)[nH]2,367.07964,[M-H]-,20.0,val,O=[N+]([O-])c1ccc2nc(COCc3nc4ccc([N+](=O)[O-])cc4[nH]3)[nH]c2c1 +460888,O=[N+]([O-])c1cc2c(cc1)nc(COCc1nc3c(cc([N+](=O)[O-])cc3)[nH]1)[nH]2,369.09419,[M+H]+,20.0,val,O=[N+]([O-])c1ccc2nc(COCc3nc4ccc([N+](=O)[O-])cc4[nH]3)[nH]c2c1 +460889,O=[N+]([O-])c1cc2c(cc1)nc(COCc1nc3c(cc([N+](=O)[O-])cc3)[nH]1)[nH]2,369.09419,[M+H]+,20.0,val,O=[N+]([O-])c1ccc2nc(COCc3nc4ccc([N+](=O)[O-])cc4[nH]3)[nH]c2c1 +460890,O=[N+]([O-])c1cc2c(cc1)nc(COCc1nc3c(cc([N+](=O)[O-])cc3)[nH]1)[nH]2,369.09419,[M+H]+,60.0,val,O=[N+]([O-])c1ccc2nc(COCc3nc4ccc([N+](=O)[O-])cc4[nH]3)[nH]c2c1 +460891,O=[N+]([O-])c1cc2c(cc1)nc(COCc1nc3c(cc([N+](=O)[O-])cc3)[nH]1)[nH]2,369.09419,[M+H]+,30.0,val,O=[N+]([O-])c1ccc2nc(COCc3nc4ccc([N+](=O)[O-])cc4[nH]3)[nH]c2c1 +460892,O=[N+]([O-])c1cc2c(cc1)nc(COCc1nc3c(cc([N+](=O)[O-])cc3)[nH]1)[nH]2,369.09419,[M+H]+,20.0,val,O=[N+]([O-])c1ccc2nc(COCc3nc4ccc([N+](=O)[O-])cc4[nH]3)[nH]c2c1 +460893,O=[N+]([O-])c1cc2c(cc1)nc(COCc1nc3c(cc([N+](=O)[O-])cc3)[nH]1)[nH]2,369.09419,[M+H]+,60.0,val,O=[N+]([O-])c1ccc2nc(COCc3nc4ccc([N+](=O)[O-])cc4[nH]3)[nH]c2c1 +460894,O=[N+]([O-])c1cc2c(cc1)nc(COCc1nc3c(cc([N+](=O)[O-])cc3)[nH]1)[nH]2,369.09419,[M+H]+,30.0,val,O=[N+]([O-])c1ccc2nc(COCc3nc4ccc([N+](=O)[O-])cc4[nH]3)[nH]c2c1 +460895,O=[N+]([O-])c1cc2c(cc1)nc(COCc1nc3c(cc([N+](=O)[O-])cc3)[nH]1)[nH]2,369.09419,[M+H]+,20.0,val,O=[N+]([O-])c1ccc2nc(COCc3nc4ccc([N+](=O)[O-])cc4[nH]3)[nH]c2c1 +460896,O=[N+]([O-])c1cc2c(cc1)nc(COCc1nc3c(cc([N+](=O)[O-])cc3)[nH]1)[nH]2,369.09419,[M+H]+,20.0,val,O=[N+]([O-])c1ccc2nc(COCc3nc4ccc([N+](=O)[O-])cc4[nH]3)[nH]c2c1 +460897,O=[N+]([O-])c1cc2c(cc1)nc(COCc1nc3c(cc([N+](=O)[O-])cc3)[nH]1)[nH]2,369.09419,[M+H]+,20.0,val,O=[N+]([O-])c1ccc2nc(COCc3nc4ccc([N+](=O)[O-])cc4[nH]3)[nH]c2c1 +460898,O=[N+]([O-])c1cc2c(cc1)nc(COCc1nc3c(cc([N+](=O)[O-])cc3)[nH]1)[nH]2,369.09419,[M+H]+,60.0,val,O=[N+]([O-])c1ccc2nc(COCc3nc4ccc([N+](=O)[O-])cc4[nH]3)[nH]c2c1 +460899,O=[N+]([O-])c1cc2c(cc1)nc(COCc1nc3c(cc([N+](=O)[O-])cc3)[nH]1)[nH]2,369.09419,[M+H]+,30.0,val,O=[N+]([O-])c1ccc2nc(COCc3nc4ccc([N+](=O)[O-])cc4[nH]3)[nH]c2c1 +460900,O=[N+]([O-])c1cc2c(cc1)nc(COCc1nc3c(cc([N+](=O)[O-])cc3)[nH]1)[nH]2,369.09419,[M+H]+,20.0,val,O=[N+]([O-])c1ccc2nc(COCc3nc4ccc([N+](=O)[O-])cc4[nH]3)[nH]c2c1 +460901,COc1c2c(=O)cc(-c3ccccc3)oc2ccc1,253.08592,[M+H]+,20.0,val,COc1cccc2oc(-c3ccccc3)cc(=O)c12 +460902,COc1c2c(=O)cc(-c3ccccc3)oc2ccc1,253.08592,[M+H]+,20.0,val,COc1cccc2oc(-c3ccccc3)cc(=O)c12 +460903,COc1c2c(=O)cc(-c3ccccc3)oc2ccc1,253.08592,[M+H]+,60.0,val,COc1cccc2oc(-c3ccccc3)cc(=O)c12 +460904,COc1c2c(=O)cc(-c3ccccc3)oc2ccc1,253.08592,[M+H]+,20.0,val,COc1cccc2oc(-c3ccccc3)cc(=O)c12 +460905,COc1c2c(=O)cc(-c3ccccc3)oc2ccc1,253.08592,[M+H]+,45.0,val,COc1cccc2oc(-c3ccccc3)cc(=O)c12 +460906,COc1c2c(=O)cc(-c3ccccc3)oc2ccc1,253.08592,[M+H]+,60.0,val,COc1cccc2oc(-c3ccccc3)cc(=O)c12 +460907,COc1c2c(=O)cc(-c3ccccc3)oc2ccc1,253.08592,[M+H]+,20.0,val,COc1cccc2oc(-c3ccccc3)cc(=O)c12 +460908,COc1c2c(=O)cc(-c3ccccc3)oc2ccc1,253.08592,[M+H]+,45.0,val,COc1cccc2oc(-c3ccccc3)cc(=O)c12 +460909,COc1cc2c(cc1)c(=O)c(-c1ccccc1)co2,253.08592,[M+H]+,20.0,val,COc1ccc2c(=O)c(-c3ccccc3)coc2c1 +460910,COc1cc2c(cc1)c(=O)c(-c1ccccc1)co2,253.08592,[M+H]+,20.0,val,COc1ccc2c(=O)c(-c3ccccc3)coc2c1 +460911,COc1cc2c(cc1)c(=O)c(-c1ccccc1)co2,253.08592,[M+H]+,60.0,val,COc1ccc2c(=O)c(-c3ccccc3)coc2c1 +460912,COc1cc2c(cc1)c(=O)c(-c1ccccc1)co2,253.08592,[M+H]+,15.0,val,COc1ccc2c(=O)c(-c3ccccc3)coc2c1 +460913,COc1cc2c(cc1)c(=O)c(-c1ccccc1)co2,253.08592,[M+H]+,20.0,val,COc1ccc2c(=O)c(-c3ccccc3)coc2c1 +460914,COc1cc2c(cc1)c(=O)c(-c1ccccc1)co2,253.08592,[M+H]+,60.0,val,COc1ccc2c(=O)c(-c3ccccc3)coc2c1 +460915,COc1cc2c(cc1)c(=O)c(-c1ccccc1)co2,253.08592,[M+H]+,20.0,val,COc1ccc2c(=O)c(-c3ccccc3)coc2c1 +460916,COc1ccc(C2C(=O)c3ccccc3C2=O)cc1,251.07137,[M-H]-,20.0,val,COc1ccc(C2C(=O)c3ccccc3C2=O)cc1 +460917,COc1ccc(C2C(=O)c3ccccc3C2=O)cc1,251.07137,[M-H]-,20.0,val,COc1ccc(C2C(=O)c3ccccc3C2=O)cc1 +460918,COc1ccc(C2C(=O)c3ccccc3C2=O)cc1,251.07137,[M-H]-,60.0,val,COc1ccc(C2C(=O)c3ccccc3C2=O)cc1 +460919,COc1ccc(C2C(=O)c3ccccc3C2=O)cc1,251.07137,[M-H]-,30.0,val,COc1ccc(C2C(=O)c3ccccc3C2=O)cc1 +460920,COc1ccc(C2C(=O)c3ccccc3C2=O)cc1,251.07137,[M-H]-,20.0,val,COc1ccc(C2C(=O)c3ccccc3C2=O)cc1 +460921,COc1cc2c(cc1)oc(-c1ccccc1)cc2=O,253.08592,[M+H]+,20.0,val,COc1ccc2oc(-c3ccccc3)cc(=O)c2c1 +460922,COc1cc2c(cc1)oc(-c1ccccc1)cc2=O,253.08592,[M+H]+,20.0,val,COc1ccc2oc(-c3ccccc3)cc(=O)c2c1 +460923,COc1cc2c(cc1)oc(-c1ccccc1)cc2=O,253.08592,[M+H]+,60.0,val,COc1ccc2oc(-c3ccccc3)cc(=O)c2c1 +460924,COc1cc2c(cc1)oc(-c1ccccc1)cc2=O,253.08592,[M+H]+,20.0,val,COc1ccc2oc(-c3ccccc3)cc(=O)c2c1 +460925,COc1cc2c(cc1)oc(-c1ccccc1)cc2=O,253.08592,[M+H]+,60.0,val,COc1ccc2oc(-c3ccccc3)cc(=O)c2c1 +460926,COc1cc2c(cc1)oc(-c1ccccc1)cc2=O,253.08592,[M+H]+,20.0,val,COc1ccc2oc(-c3ccccc3)cc(=O)c2c1 +460927,COc1ccc(-c2cc(=O)c3ccccc3o2)cc1,253.08592,[M+H]+,20.0,val,COc1ccc(-c2cc(=O)c3ccccc3o2)cc1 +460928,COc1ccc(-c2cc(=O)c3ccccc3o2)cc1,253.08592,[M+H]+,20.0,val,COc1ccc(-c2cc(=O)c3ccccc3o2)cc1 +460929,COc1ccc(-c2cc(=O)c3ccccc3o2)cc1,253.08592,[M+H]+,60.0,val,COc1ccc(-c2cc(=O)c3ccccc3o2)cc1 +460930,COc1ccc(-c2cc(=O)c3ccccc3o2)cc1,253.08592,[M+H]+,20.0,val,COc1ccc(-c2cc(=O)c3ccccc3o2)cc1 +460931,COc1ccc(-c2cc(=O)c3ccccc3o2)cc1,253.08592,[M+H]+,45.0,val,COc1ccc(-c2cc(=O)c3ccccc3o2)cc1 +460932,COc1ccc(-c2cc(=O)c3ccccc3o2)cc1,253.08592,[M+H]+,60.0,val,COc1ccc(-c2cc(=O)c3ccccc3o2)cc1 +460933,COc1ccc(-c2cc(=O)c3ccccc3o2)cc1,253.08592,[M+H]+,20.0,val,COc1ccc(-c2cc(=O)c3ccccc3o2)cc1 +460934,COc1ccccc1-c1cc(=O)c2ccccc2o1,253.08592,[M+H]+,20.0,val,COc1ccccc1-c1cc(=O)c2ccccc2o1 +460935,COc1ccccc1-c1cc(=O)c2ccccc2o1,253.08592,[M+H]+,20.0,val,COc1ccccc1-c1cc(=O)c2ccccc2o1 +460936,COc1ccccc1-c1cc(=O)c2ccccc2o1,253.08592,[M+H]+,60.0,val,COc1ccccc1-c1cc(=O)c2ccccc2o1 +460937,COc1ccccc1-c1cc(=O)c2ccccc2o1,253.08592,[M+H]+,20.0,val,COc1ccccc1-c1cc(=O)c2ccccc2o1 +460938,COc1ccccc1-c1cc(=O)c2ccccc2o1,253.08592,[M+H]+,45.0,val,COc1ccccc1-c1cc(=O)c2ccccc2o1 +460939,COc1ccccc1-c1cc(=O)c2ccccc2o1,253.08592,[M+H]+,60.0,val,COc1ccccc1-c1cc(=O)c2ccccc2o1 +460940,COc1ccccc1-c1cc(=O)c2ccccc2o1,253.08592,[M+H]+,20.0,val,COc1ccccc1-c1cc(=O)c2ccccc2o1 +460941,COc1ccccc1-c1cc(=O)c2ccccc2o1,253.08592,[M+H]+,45.0,val,COc1ccccc1-c1cc(=O)c2ccccc2o1 +460942,COc1ccccc1-c1cc(=O)c2ccccc2o1,275.06786,[M+Na]+,20.0,val,COc1ccccc1-c1cc(=O)c2ccccc2o1 +460943,COc1ccccc1-c1cc(=O)c2ccccc2o1,275.06786,[M+Na]+,15.0,val,COc1ccccc1-c1cc(=O)c2ccccc2o1 +460944,COc1ccccc1-c1cc(=O)c2ccccc2o1,275.06786,[M+Na]+,20.0,val,COc1ccccc1-c1cc(=O)c2ccccc2o1 +460945,COc1c(-c2ccccc2)oc2ccccc2c1=O,253.08592,[M+H]+,20.0,val,COc1c(-c2ccccc2)oc2ccccc2c1=O +460946,COc1c(-c2ccccc2)oc2ccccc2c1=O,253.08592,[M+H]+,20.0,val,COc1c(-c2ccccc2)oc2ccccc2c1=O +460947,COc1c(-c2ccccc2)oc2ccccc2c1=O,253.08592,[M+H]+,45.0,val,COc1c(-c2ccccc2)oc2ccccc2c1=O +460948,COc1c(-c2ccccc2)oc2ccccc2c1=O,253.08592,[M+H]+,60.0,val,COc1c(-c2ccccc2)oc2ccccc2c1=O +460949,COc1c(-c2ccccc2)oc2ccccc2c1=O,253.08592,[M+H]+,20.0,val,COc1c(-c2ccccc2)oc2ccccc2c1=O +460950,COc1c(-c2ccccc2)oc2ccccc2c1=O,253.08592,[M+H]+,20.0,val,COc1c(-c2ccccc2)oc2ccccc2c1=O +460951,COc1c(-c2ccccc2)oc2ccccc2c1=O,253.08592,[M+H]+,45.0,val,COc1c(-c2ccccc2)oc2ccccc2c1=O +460952,COc1c(-c2ccccc2)oc2ccccc2c1=O,253.08592,[M+H]+,60.0,val,COc1c(-c2ccccc2)oc2ccccc2c1=O +460953,COc1ccc2c(=O)cc(-c3ccccc3)oc2c1,253.08592,[M+H]+,20.0,val,COc1ccc2c(=O)cc(-c3ccccc3)oc2c1 +460954,COc1ccc2c(=O)cc(-c3ccccc3)oc2c1,253.08592,[M+H]+,20.0,val,COc1ccc2c(=O)cc(-c3ccccc3)oc2c1 +460955,COc1ccc2c(=O)cc(-c3ccccc3)oc2c1,253.08592,[M+H]+,60.0,val,COc1ccc2c(=O)cc(-c3ccccc3)oc2c1 +460956,COc1ccc2c(=O)cc(-c3ccccc3)oc2c1,253.08592,[M+H]+,20.0,val,COc1ccc2c(=O)cc(-c3ccccc3)oc2c1 +460957,COc1ccc2c(=O)cc(-c3ccccc3)oc2c1,253.08592,[M+H]+,60.0,val,COc1ccc2c(=O)cc(-c3ccccc3)oc2c1 +460958,COc1ccc2c(=O)cc(-c3ccccc3)oc2c1,253.08592,[M+H]+,20.0,val,COc1ccc2c(=O)cc(-c3ccccc3)oc2c1 +460959,COc1c(O)cc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1,299.05611,[M-H]-,20.0,val,COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1O +460960,COc1c(O)cc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1,299.05611,[M-H]-,20.0,val,COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1O +460961,COc1c(O)cc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1,299.05611,[M-H]-,60.0,val,COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1O +460962,COc1c(O)cc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1,299.05611,[M-H]-,30.0,val,COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1O +460963,COc1c(O)cc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1,299.05611,[M-H]-,20.0,val,COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1O +460964,COc1c(O)cc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1,299.05611,[M-H]-,60.0,val,COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1O +460965,COc1c(O)cc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1,299.05611,[M-H]-,30.0,val,COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1O +460966,COc1c(O)cc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1,299.05611,[M-H]-,20.0,val,COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1O +460967,O=C1C=CC2=C3c4cc(O)c(O)cc4CC3(O)COC2=C1O,299.05611,[M-H]-,20.0,val,O=C1C=CC2=C3c4cc(O)c(O)cc4CC3(O)COC2=C1O +460968,O=C1C=CC2=C3c4cc(O)c(O)cc4CC3(O)COC2=C1O,299.05611,[M-H]-,60.0,val,O=C1C=CC2=C3c4cc(O)c(O)cc4CC3(O)COC2=C1O +460969,O=C1C=CC2=C3c4cc(O)c(O)cc4CC3(O)COC2=C1O,299.05611,[M-H]-,20.0,val,O=C1C=CC2=C3c4cc(O)c(O)cc4CC3(O)COC2=C1O +460970,O=C1C=CC2=C3c4cc(O)c(O)cc4CC3(O)COC2=C1O,299.05611,[M-H]-,45.0,val,O=C1C=CC2=C3c4cc(O)c(O)cc4CC3(O)COC2=C1O +460971,COc1c(O)c2c(cc1O)occ(-c1ccc(O)cc1)c2=O,299.05611,[M-H]-,20.0,val,COc1c(O)cc2occ(-c3ccc(O)cc3)c(=O)c2c1O +460972,COc1c(O)c2c(cc1O)occ(-c1ccc(O)cc1)c2=O,299.05611,[M-H]-,20.0,val,COc1c(O)cc2occ(-c3ccc(O)cc3)c(=O)c2c1O +460973,COc1c(O)c2c(cc1O)occ(-c1ccc(O)cc1)c2=O,299.05611,[M-H]-,60.0,val,COc1c(O)cc2occ(-c3ccc(O)cc3)c(=O)c2c1O +460974,COc1c(O)c2c(cc1O)occ(-c1ccc(O)cc1)c2=O,299.05611,[M-H]-,30.0,val,COc1c(O)cc2occ(-c3ccc(O)cc3)c(=O)c2c1O +460975,COc1c(O)c2c(cc1O)occ(-c1ccc(O)cc1)c2=O,299.05611,[M-H]-,20.0,val,COc1c(O)cc2occ(-c3ccc(O)cc3)c(=O)c2c1O +460976,COc1ccc(-c2c(O)c(=O)c3c(O)cc(O)cc3o2)cc1,299.05611,[M-H]-,20.0,val,COc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2O)cc1 +460977,COc1ccc(-c2c(O)c(=O)c3c(O)cc(O)cc3o2)cc1,299.05611,[M-H]-,20.0,val,COc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2O)cc1 +460978,COc1ccc(-c2c(O)c(=O)c3c(O)cc(O)cc3o2)cc1,299.05611,[M-H]-,60.0,val,COc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2O)cc1 +460979,COc1ccc(-c2c(O)c(=O)c3c(O)cc(O)cc3o2)cc1,299.05611,[M-H]-,20.0,val,COc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2O)cc1 +460980,COc1ccc(-c2c(O)c(=O)c3c(O)cc(O)cc3o2)cc1,299.05611,[M-H]-,45.0,val,COc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2O)cc1 +460981,COc1ccc(-c2c(O)c(=O)c3c(O)cc(O)cc3o2)cc1,299.05611,[M-H]-,60.0,val,COc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2O)cc1 +460982,COc1ccc(-c2c(O)c(=O)c3c(O)cc(O)cc3o2)cc1,299.05611,[M-H]-,20.0,val,COc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2O)cc1 +460983,COc1ccc(-c2c(O)c(=O)c3c(O)cc(O)cc3o2)cc1,299.05611,[M-H]-,45.0,val,COc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2O)cc1 +460984,COc1ccc(-c2c(O)c(=O)c3c(O)cc(O)cc3o2)cc1,335.03279,[M+Cl]-,20.0,val,COc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2O)cc1 +460985,COc1ccc(-c2c(O)c(=O)c3c(O)cc(O)cc3o2)cc1,335.03279,[M+Cl]-,60.0,val,COc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2O)cc1 +460986,COc1ccc(-c2c(O)c(=O)c3c(O)cc(O)cc3o2)cc1,335.03279,[M+Cl]-,15.0,val,COc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2O)cc1 +460987,COc1c(O)ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)c1,299.05611,[M-H]-,20.0,val,COc1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)ccc1O +460988,COc1c(O)ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)c1,299.05611,[M-H]-,20.0,val,COc1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)ccc1O +460989,COc1c(O)ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)c1,299.05611,[M-H]-,60.0,val,COc1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)ccc1O +460990,COc1c(O)ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)c1,299.05611,[M-H]-,30.0,val,COc1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)ccc1O +460991,COc1c(O)ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)c1,299.05611,[M-H]-,20.0,val,COc1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)ccc1O +460992,COc1c(O)c2c(cc1O)oc(-c1ccc(O)cc1)cc2=O,299.05611,[M-H]-,20.0,val,COc1c(O)cc2oc(-c3ccc(O)cc3)cc(=O)c2c1O +460993,COc1c(O)c2c(cc1O)oc(-c1ccc(O)cc1)cc2=O,299.05611,[M-H]-,20.0,val,COc1c(O)cc2oc(-c3ccc(O)cc3)cc(=O)c2c1O +460994,COc1c(O)c2c(cc1O)oc(-c1ccc(O)cc1)cc2=O,299.05611,[M-H]-,60.0,val,COc1c(O)cc2oc(-c3ccc(O)cc3)cc(=O)c2c1O +460995,COc1c(O)c2c(cc1O)oc(-c1ccc(O)cc1)cc2=O,299.05611,[M-H]-,30.0,val,COc1c(O)cc2oc(-c3ccc(O)cc3)cc(=O)c2c1O +460996,COc1c(O)c2c(cc1O)oc(-c1ccc(O)cc1)cc2=O,299.05611,[M-H]-,20.0,val,COc1c(O)cc2oc(-c3ccc(O)cc3)cc(=O)c2c1O +460997,COc1c(O)c2c(cc1O)oc(-c1ccc(O)cc1)cc2=O,299.05611,[M-H]-,60.0,val,COc1c(O)cc2oc(-c3ccc(O)cc3)cc(=O)c2c1O +460998,COc1c(O)c2c(cc1O)oc(-c1ccc(O)cc1)cc2=O,299.05611,[M-H]-,30.0,val,COc1c(O)cc2oc(-c3ccc(O)cc3)cc(=O)c2c1O +460999,COc1c(O)c2c(cc1O)oc(-c1ccc(O)cc1)cc2=O,299.05611,[M-H]-,20.0,val,COc1c(O)cc2oc(-c3ccc(O)cc3)cc(=O)c2c1O +461000,COc1c(O)c2c(cc1O)oc(-c1ccc(O)cc1)cc2=O,301.07066,[M+H]+,20.0,val,COc1c(O)cc2oc(-c3ccc(O)cc3)cc(=O)c2c1O +461001,COc1c(O)c2c(cc1O)oc(-c1ccc(O)cc1)cc2=O,301.07066,[M+H]+,20.0,val,COc1c(O)cc2oc(-c3ccc(O)cc3)cc(=O)c2c1O +461002,COc1c(O)c2c(cc1O)oc(-c1ccc(O)cc1)cc2=O,301.07066,[M+H]+,60.0,val,COc1c(O)cc2oc(-c3ccc(O)cc3)cc(=O)c2c1O +461003,COc1c(O)c2c(cc1O)oc(-c1ccc(O)cc1)cc2=O,301.07066,[M+H]+,20.0,val,COc1c(O)cc2oc(-c3ccc(O)cc3)cc(=O)c2c1O +461004,COc1c(O)c2c(cc1O)oc(-c1ccc(O)cc1)cc2=O,301.07066,[M+H]+,45.0,val,COc1c(O)cc2oc(-c3ccc(O)cc3)cc(=O)c2c1O +461005,COc1c(O)c2c(cc1O)oc(-c1ccc(O)cc1)cc2=O,301.07066,[M+H]+,60.0,val,COc1c(O)cc2oc(-c3ccc(O)cc3)cc(=O)c2c1O +461006,COc1c(O)c2c(cc1O)oc(-c1ccc(O)cc1)cc2=O,301.07066,[M+H]+,20.0,val,COc1c(O)cc2oc(-c3ccc(O)cc3)cc(=O)c2c1O +461007,COc1c(O)c2c(cc1O)oc(-c1ccc(O)cc1)cc2=O,301.07066,[M+H]+,45.0,val,COc1c(O)cc2oc(-c3ccc(O)cc3)cc(=O)c2c1O +461008,COc1ccc(-c2c(O)c(=O)c3c(O)cc(O)cc3o2)cc1,301.07066,[M+H]+,60.0,val,COc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2O)cc1 +461009,COc1ccc(-c2c(O)c(=O)c3c(O)cc(O)cc3o2)cc1,301.07066,[M+H]+,60.0,val,COc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2O)cc1 +461010,COc1ccc(-c2c(O)c(=O)c3c(O)cc(O)cc3o2)cc1,301.07066,[M+H]+,20.0,val,COc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2O)cc1 +461011,COc1ccc(-c2c(O)c(=O)c3c(O)cc(O)cc3o2)cc1,301.07066,[M+H]+,60.0,val,COc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2O)cc1 +461012,COc1ccc(-c2c(O)c(=O)c3c(O)cc(O)cc3o2)cc1,301.07066,[M+H]+,60.0,val,COc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2O)cc1 +461013,COc1c(O)ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)c1,301.07066,[M+H]+,20.0,val,COc1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)ccc1O +461014,COc1c(O)ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)c1,301.07066,[M+H]+,20.0,val,COc1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)ccc1O +461015,COc1c(O)ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)c1,301.07066,[M+H]+,60.0,val,COc1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)ccc1O +461016,COc1c(O)ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)c1,301.07066,[M+H]+,20.0,val,COc1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)ccc1O +461017,COc1c(O)ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)c1,301.07066,[M+H]+,45.0,val,COc1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)ccc1O +461018,COc1c(O)c2c(cc1O)occ(-c1ccc(O)cc1)c2=O,301.07066,[M+H]+,20.0,val,COc1c(O)cc2occ(-c3ccc(O)cc3)c(=O)c2c1O +461019,COc1c(O)c2c(cc1O)occ(-c1ccc(O)cc1)c2=O,301.07066,[M+H]+,45.0,val,COc1c(O)cc2occ(-c3ccc(O)cc3)c(=O)c2c1O +461020,COc1c(O)c2c(cc1O)oc(-c1ccc(O)cc1)cc2=O,299.05611,[M-H]-,20.0,val,COc1c(O)cc2oc(-c3ccc(O)cc3)cc(=O)c2c1O +461021,COc1c(O)c2c(cc1O)oc(-c1ccc(O)cc1)cc2=O,299.05611,[M-H]-,20.0,val,COc1c(O)cc2oc(-c3ccc(O)cc3)cc(=O)c2c1O +461022,COc1c(O)c2c(cc1O)oc(-c1ccc(O)cc1)cc2=O,299.05611,[M-H]-,60.0,val,COc1c(O)cc2oc(-c3ccc(O)cc3)cc(=O)c2c1O +461023,COc1c(O)c2c(cc1O)oc(-c1ccc(O)cc1)cc2=O,299.05611,[M-H]-,30.0,val,COc1c(O)cc2oc(-c3ccc(O)cc3)cc(=O)c2c1O +461024,COc1c(O)c2c(cc1O)oc(-c1ccc(O)cc1)cc2=O,299.05611,[M-H]-,20.0,val,COc1c(O)cc2oc(-c3ccc(O)cc3)cc(=O)c2c1O +461025,COc1c(O)c2c(cc1O)oc(-c1ccc(O)cc1)cc2=O,299.05611,[M-H]-,60.0,val,COc1c(O)cc2oc(-c3ccc(O)cc3)cc(=O)c2c1O +461026,COc1c(O)c2c(cc1O)oc(-c1ccc(O)cc1)cc2=O,299.05611,[M-H]-,30.0,val,COc1c(O)cc2oc(-c3ccc(O)cc3)cc(=O)c2c1O +461027,COc1c(O)c2c(cc1O)oc(-c1ccc(O)cc1)cc2=O,299.05611,[M-H]-,20.0,val,COc1c(O)cc2oc(-c3ccc(O)cc3)cc(=O)c2c1O +461028,COc1cc(CO)cc2c1C(=O)c1c(cc(O)cc1O)C2=O,299.05611,[M-H]-,20.0,val,COc1cc(CO)cc2c1C(=O)c1c(O)cc(O)cc1C2=O +461029,COc1cc(CO)cc2c1C(=O)c1c(cc(O)cc1O)C2=O,299.05611,[M-H]-,20.0,val,COc1cc(CO)cc2c1C(=O)c1c(O)cc(O)cc1C2=O +461030,COc1cc(CO)cc2c1C(=O)c1c(cc(O)cc1O)C2=O,299.05611,[M-H]-,60.0,val,COc1cc(CO)cc2c1C(=O)c1c(O)cc(O)cc1C2=O +461031,COc1cc(CO)cc2c1C(=O)c1c(cc(O)cc1O)C2=O,299.05611,[M-H]-,20.0,val,COc1cc(CO)cc2c1C(=O)c1c(O)cc(O)cc1C2=O +461032,COc1cc(CO)cc2c1C(=O)c1c(cc(O)cc1O)C2=O,299.05611,[M-H]-,45.0,val,COc1cc(CO)cc2c1C(=O)c1c(O)cc(O)cc1C2=O +461033,COc1c2c(=O)c(-c3c(O)cc(O)cc3)coc2cc(O)c1,299.05611,[M-H]-,20.0,val,COc1cc(O)cc2occ(-c3ccc(O)cc3O)c(=O)c12 +461034,COc1c2c(=O)c(-c3c(O)cc(O)cc3)coc2cc(O)c1,299.05611,[M-H]-,20.0,val,COc1cc(O)cc2occ(-c3ccc(O)cc3O)c(=O)c12 +461035,COc1c2c(=O)c(-c3c(O)cc(O)cc3)coc2cc(O)c1,299.05611,[M-H]-,60.0,val,COc1cc(O)cc2occ(-c3ccc(O)cc3O)c(=O)c12 +461036,COc1c2c(=O)c(-c3c(O)cc(O)cc3)coc2cc(O)c1,299.05611,[M-H]-,20.0,val,COc1cc(O)cc2occ(-c3ccc(O)cc3O)c(=O)c12 +461037,COc1c2c(=O)c(-c3c(O)cc(O)cc3)coc2cc(O)c1,299.05611,[M-H]-,45.0,val,COc1cc(O)cc2occ(-c3ccc(O)cc3O)c(=O)c12 +461038,COc1c(-c2ccc(O)cc2)oc2cc(O)cc(O)c2c1=O,299.05611,[M-H]-,20.0,val,COc1c(-c2ccc(O)cc2)oc2cc(O)cc(O)c2c1=O +461039,COc1c(-c2ccc(O)cc2)oc2cc(O)cc(O)c2c1=O,299.05611,[M-H]-,20.0,val,COc1c(-c2ccc(O)cc2)oc2cc(O)cc(O)c2c1=O +461040,COc1c(-c2ccc(O)cc2)oc2cc(O)cc(O)c2c1=O,299.05611,[M-H]-,60.0,val,COc1c(-c2ccc(O)cc2)oc2cc(O)cc(O)c2c1=O +461041,COc1c(-c2ccc(O)cc2)oc2cc(O)cc(O)c2c1=O,299.05611,[M-H]-,30.0,val,COc1c(-c2ccc(O)cc2)oc2cc(O)cc(O)c2c1=O +461042,COc1c(-c2ccc(O)cc2)oc2cc(O)cc(O)c2c1=O,299.05611,[M-H]-,20.0,val,COc1c(-c2ccc(O)cc2)oc2cc(O)cc(O)c2c1=O +461043,COC(=O)c1c2c(=O)c3c(O)cc(C)cc3oc2cc(O)c1,299.05611,[M-H]-,20.0,val,COC(=O)c1cc(O)cc2oc3cc(C)cc(O)c3c(=O)c12 +461044,COC(=O)c1c2c(=O)c3c(O)cc(C)cc3oc2cc(O)c1,299.05611,[M-H]-,20.0,val,COC(=O)c1cc(O)cc2oc3cc(C)cc(O)c3c(=O)c12 +461045,COC(=O)c1c2c(=O)c3c(O)cc(C)cc3oc2cc(O)c1,299.05611,[M-H]-,60.0,val,COC(=O)c1cc(O)cc2oc3cc(C)cc(O)c3c(=O)c12 +461046,COC(=O)c1c2c(=O)c3c(O)cc(C)cc3oc2cc(O)c1,299.05611,[M-H]-,20.0,val,COC(=O)c1cc(O)cc2oc3cc(C)cc(O)c3c(=O)c12 +461047,COC(=O)c1c2c(=O)c3c(O)cc(C)cc3oc2cc(O)c1,299.05611,[M-H]-,60.0,val,COC(=O)c1cc(O)cc2oc3cc(C)cc(O)c3c(=O)c12 +461048,COc1cc2c(C(=O)c3c(cc(CO)cc3O)C2=O)c(O)c1,299.05611,[M-H]-,20.0,val,COc1cc(O)c2c(c1)C(=O)c1cc(CO)cc(O)c1C2=O +461049,COc1cc2c(C(=O)c3c(cc(CO)cc3O)C2=O)c(O)c1,299.05611,[M-H]-,20.0,val,COc1cc(O)c2c(c1)C(=O)c1cc(CO)cc(O)c1C2=O +461050,COc1cc2c(C(=O)c3c(cc(CO)cc3O)C2=O)c(O)c1,299.05611,[M-H]-,60.0,val,COc1cc(O)c2c(c1)C(=O)c1cc(CO)cc(O)c1C2=O +461051,COc1cc2c(C(=O)c3c(cc(CO)cc3O)C2=O)c(O)c1,299.05611,[M-H]-,20.0,val,COc1cc(O)c2c(c1)C(=O)c1cc(CO)cc(O)c1C2=O +461052,COc1cc2c(C(=O)c3c(cc(CO)cc3O)C2=O)c(O)c1,299.05611,[M-H]-,45.0,val,COc1cc(O)c2c(c1)C(=O)c1cc(CO)cc(O)c1C2=O +461053,COc1ccc(-c2cc(=O)c3c(cc(O)c(O)c3O)o2)cc1,299.05611,[M-H]-,20.0,val,COc1ccc(-c2cc(=O)c3c(O)c(O)c(O)cc3o2)cc1 +461054,COc1ccc(-c2cc(=O)c3c(cc(O)c(O)c3O)o2)cc1,299.05611,[M-H]-,20.0,val,COc1ccc(-c2cc(=O)c3c(O)c(O)c(O)cc3o2)cc1 +461055,COc1ccc(-c2cc(=O)c3c(cc(O)c(O)c3O)o2)cc1,299.05611,[M-H]-,60.0,val,COc1ccc(-c2cc(=O)c3c(O)c(O)c(O)cc3o2)cc1 +461056,COc1ccc(-c2cc(=O)c3c(cc(O)c(O)c3O)o2)cc1,299.05611,[M-H]-,30.0,val,COc1ccc(-c2cc(=O)c3c(O)c(O)c(O)cc3o2)cc1 +461057,COc1ccc(-c2cc(=O)c3c(cc(O)c(O)c3O)o2)cc1,299.05611,[M-H]-,20.0,val,COc1ccc(-c2cc(=O)c3c(O)c(O)c(O)cc3o2)cc1 +461058,COc1ccc(-c2cc(=O)c3c(cc(O)c(O)c3O)o2)cc1,299.05611,[M-H]-,60.0,val,COc1ccc(-c2cc(=O)c3c(O)c(O)c(O)cc3o2)cc1 +461059,COc1ccc(-c2cc(=O)c3c(cc(O)c(O)c3O)o2)cc1,299.05611,[M-H]-,30.0,val,COc1ccc(-c2cc(=O)c3c(O)c(O)c(O)cc3o2)cc1 +461060,COc1ccc(-c2cc(=O)c3c(cc(O)c(O)c3O)o2)cc1,299.05611,[M-H]-,20.0,val,COc1ccc(-c2cc(=O)c3c(O)c(O)c(O)cc3o2)cc1 +461061,COc1c(O)c2c(cc1O)occ(-c1ccc(O)cc1)c2=O,299.05611,[M-H]-,20.0,val,COc1c(O)cc2occ(-c3ccc(O)cc3)c(=O)c2c1O +461062,COc1c(O)c2c(cc1O)occ(-c1ccc(O)cc1)c2=O,299.05611,[M-H]-,20.0,val,COc1c(O)cc2occ(-c3ccc(O)cc3)c(=O)c2c1O +461063,COc1c(O)c2c(cc1O)occ(-c1ccc(O)cc1)c2=O,299.05611,[M-H]-,60.0,val,COc1c(O)cc2occ(-c3ccc(O)cc3)c(=O)c2c1O +461064,COc1c(O)c2c(cc1O)occ(-c1ccc(O)cc1)c2=O,299.05611,[M-H]-,30.0,val,COc1c(O)cc2occ(-c3ccc(O)cc3)c(=O)c2c1O +461065,COc1c(O)c2c(cc1O)occ(-c1ccc(O)cc1)c2=O,299.05611,[M-H]-,20.0,val,COc1c(O)cc2occ(-c3ccc(O)cc3)c(=O)c2c1O +461066,COc1c2c(=O)c(-c3c(O)cc(O)cc3)coc2cc(O)c1,301.07066,[M+H]+,20.0,val,COc1cc(O)cc2occ(-c3ccc(O)cc3O)c(=O)c12 +461067,COc1c2c(=O)c(-c3c(O)cc(O)cc3)coc2cc(O)c1,301.07066,[M+H]+,20.0,val,COc1cc(O)cc2occ(-c3ccc(O)cc3O)c(=O)c12 +461068,COc1c2c(=O)c(-c3c(O)cc(O)cc3)coc2cc(O)c1,301.07066,[M+H]+,60.0,val,COc1cc(O)cc2occ(-c3ccc(O)cc3O)c(=O)c12 +461069,COc1c2c(=O)c(-c3c(O)cc(O)cc3)coc2cc(O)c1,301.07066,[M+H]+,20.0,val,COc1cc(O)cc2occ(-c3ccc(O)cc3O)c(=O)c12 +461070,COc1c2c(=O)c(-c3c(O)cc(O)cc3)coc2cc(O)c1,301.07066,[M+H]+,45.0,val,COc1cc(O)cc2occ(-c3ccc(O)cc3O)c(=O)c12 +461071,COc1cc(CO)cc2c1C(=O)c1c(cc(O)cc1O)C2=O,301.07066,[M+H]+,45.0,val,COc1cc(CO)cc2c1C(=O)c1c(O)cc(O)cc1C2=O +461072,COc1cc(CO)cc2c1C(=O)c1c(cc(O)cc1O)C2=O,301.07066,[M+H]+,45.0,val,COc1cc(CO)cc2c1C(=O)c1c(O)cc(O)cc1C2=O +461073,COc1cc(CO)cc2c1C(=O)c1c(cc(O)cc1O)C2=O,301.07066,[M+H]+,20.0,val,COc1cc(CO)cc2c1C(=O)c1c(O)cc(O)cc1C2=O +461074,COc1cc(CO)cc2c1C(=O)c1c(cc(O)cc1O)C2=O,301.07066,[M+H]+,60.0,val,COc1cc(CO)cc2c1C(=O)c1c(O)cc(O)cc1C2=O +461075,COc1cc(CO)cc2c1C(=O)c1c(cc(O)cc1O)C2=O,301.07066,[M+H]+,45.0,val,COc1cc(CO)cc2c1C(=O)c1c(O)cc(O)cc1C2=O +461076,COc1c(-c2ccc(O)cc2)oc2cc(O)cc(O)c2c1=O,283.0601,[M+H-H2O]+,20.0,val,COc1c(-c2ccc(O)cc2)oc2cc(O)cc(O)c2c1=O +461077,COc1c(-c2ccc(O)cc2)oc2cc(O)cc(O)c2c1=O,283.0601,[M+H-H2O]+,20.0,val,COc1c(-c2ccc(O)cc2)oc2cc(O)cc(O)c2c1=O +461078,COc1c(-c2ccc(O)cc2)oc2cc(O)cc(O)c2c1=O,283.0601,[M+H-H2O]+,30.0,val,COc1c(-c2ccc(O)cc2)oc2cc(O)cc(O)c2c1=O +461079,COc1c(-c2ccc(O)cc2)oc2cc(O)cc(O)c2c1=O,283.0601,[M+H-H2O]+,20.0,val,COc1c(-c2ccc(O)cc2)oc2cc(O)cc(O)c2c1=O +461080,COc1c(-c2ccc(O)cc2)oc2cc(O)cc(O)c2c1=O,301.07066,[M+H]+,20.0,val,COc1c(-c2ccc(O)cc2)oc2cc(O)cc(O)c2c1=O +461081,COc1c(-c2ccc(O)cc2)oc2cc(O)cc(O)c2c1=O,301.07066,[M+H]+,20.0,val,COc1c(-c2ccc(O)cc2)oc2cc(O)cc(O)c2c1=O +461082,COc1c(-c2ccc(O)cc2)oc2cc(O)cc(O)c2c1=O,301.07066,[M+H]+,60.0,val,COc1c(-c2ccc(O)cc2)oc2cc(O)cc(O)c2c1=O +461083,COc1c(-c2ccc(O)cc2)oc2cc(O)cc(O)c2c1=O,301.07066,[M+H]+,20.0,val,COc1c(-c2ccc(O)cc2)oc2cc(O)cc(O)c2c1=O +461084,COc1c(-c2ccc(O)cc2)oc2cc(O)cc(O)c2c1=O,301.07066,[M+H]+,45.0,val,COc1c(-c2ccc(O)cc2)oc2cc(O)cc(O)c2c1=O +461085,COc1c(O)c2c(cc1O)oc(-c1ccc(O)cc1)cc2=O,301.07066,[M+H]+,20.0,val,COc1c(O)cc2oc(-c3ccc(O)cc3)cc(=O)c2c1O +461086,COc1c(O)c2c(cc1O)oc(-c1ccc(O)cc1)cc2=O,301.07066,[M+H]+,20.0,val,COc1c(O)cc2oc(-c3ccc(O)cc3)cc(=O)c2c1O +461087,COc1c(O)c2c(cc1O)oc(-c1ccc(O)cc1)cc2=O,301.07066,[M+H]+,60.0,val,COc1c(O)cc2oc(-c3ccc(O)cc3)cc(=O)c2c1O +461088,COc1c(O)c2c(cc1O)oc(-c1ccc(O)cc1)cc2=O,301.07066,[M+H]+,15.0,val,COc1c(O)cc2oc(-c3ccc(O)cc3)cc(=O)c2c1O +461089,COc1c(O)c2c(cc1O)oc(-c1ccc(O)cc1)cc2=O,301.07066,[M+H]+,20.0,val,COc1c(O)cc2oc(-c3ccc(O)cc3)cc(=O)c2c1O +461090,COc1ccc(-c2cc(=O)c3c(cc(O)c(O)c3O)o2)cc1,301.07066,[M+H]+,20.0,val,COc1ccc(-c2cc(=O)c3c(O)c(O)c(O)cc3o2)cc1 +461091,COc1ccc(-c2cc(=O)c3c(cc(O)c(O)c3O)o2)cc1,301.07066,[M+H]+,20.0,val,COc1ccc(-c2cc(=O)c3c(O)c(O)c(O)cc3o2)cc1 +461092,COc1ccc(-c2cc(=O)c3c(cc(O)c(O)c3O)o2)cc1,301.07066,[M+H]+,60.0,val,COc1ccc(-c2cc(=O)c3c(O)c(O)c(O)cc3o2)cc1 +461093,COc1ccc(-c2cc(=O)c3c(cc(O)c(O)c3O)o2)cc1,301.07066,[M+H]+,20.0,val,COc1ccc(-c2cc(=O)c3c(O)c(O)c(O)cc3o2)cc1 +461094,COc1ccc(-c2cc(=O)c3c(cc(O)c(O)c3O)o2)cc1,301.07066,[M+H]+,45.0,val,COc1ccc(-c2cc(=O)c3c(O)c(O)c(O)cc3o2)cc1 +461095,COc1ccc(-c2cc(=O)c3c(cc(O)c(O)c3O)o2)cc1,301.07066,[M+H]+,60.0,val,COc1ccc(-c2cc(=O)c3c(O)c(O)c(O)cc3o2)cc1 +461096,COc1ccc(-c2cc(=O)c3c(cc(O)c(O)c3O)o2)cc1,301.07066,[M+H]+,20.0,val,COc1ccc(-c2cc(=O)c3c(O)c(O)c(O)cc3o2)cc1 +461097,COc1ccc(-c2cc(=O)c3c(cc(O)c(O)c3O)o2)cc1,301.07066,[M+H]+,45.0,val,COc1ccc(-c2cc(=O)c3c(O)c(O)c(O)cc3o2)cc1 +461098,COc1c(O)c2c(cc1O)occ(-c1ccc(O)cc1)c2=O,301.07066,[M+H]+,20.0,val,COc1c(O)cc2occ(-c3ccc(O)cc3)c(=O)c2c1O +461099,COc1c(O)c2c(cc1O)occ(-c1ccc(O)cc1)c2=O,301.07066,[M+H]+,20.0,val,COc1c(O)cc2occ(-c3ccc(O)cc3)c(=O)c2c1O +461100,COc1c(O)c2c(cc1O)occ(-c1ccc(O)cc1)c2=O,301.07066,[M+H]+,60.0,val,COc1c(O)cc2occ(-c3ccc(O)cc3)c(=O)c2c1O +461101,COc1c(O)c2c(cc1O)occ(-c1ccc(O)cc1)c2=O,301.07066,[M+H]+,20.0,val,COc1c(O)cc2occ(-c3ccc(O)cc3)c(=O)c2c1O +461102,COc1c(O)c2c(cc1O)occ(-c1ccc(O)cc1)c2=O,301.07066,[M+H]+,45.0,val,COc1c(O)cc2occ(-c3ccc(O)cc3)c(=O)c2c1O +461103,COc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1O,299.05611,[M-H]-,20.0,val,COc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1O +461104,COc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1O,299.05611,[M-H]-,20.0,val,COc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1O +461105,COc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1O,299.05611,[M-H]-,45.0,val,COc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1O +461106,COc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1O,299.05611,[M-H]-,60.0,val,COc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1O +461107,COc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1O,299.05611,[M-H]-,20.0,val,COc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1O +461108,COc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1O,299.05611,[M-H]-,60.0,val,COc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1O +461109,COc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1O,299.05611,[M-H]-,45.0,val,COc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1O +461110,COc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1O,299.05611,[M-H]-,20.0,val,COc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1O +461111,COc1cc(O)c2c(=O)c(O)c(-c3ccc(O)cc3)oc2c1,299.05611,[M-H]-,20.0,val,COc1cc(O)c2c(=O)c(O)c(-c3ccc(O)cc3)oc2c1 +461112,COc1cc(O)c2c(=O)c(O)c(-c3ccc(O)cc3)oc2c1,299.05611,[M-H]-,20.0,val,COc1cc(O)c2c(=O)c(O)c(-c3ccc(O)cc3)oc2c1 +461113,COc1cc(O)c2c(=O)c(O)c(-c3ccc(O)cc3)oc2c1,299.05611,[M-H]-,45.0,val,COc1cc(O)c2c(=O)c(O)c(-c3ccc(O)cc3)oc2c1 +461114,COc1cc(O)c2c(=O)c(O)c(-c3ccc(O)cc3)oc2c1,299.05611,[M-H]-,60.0,val,COc1cc(O)c2c(=O)c(O)c(-c3ccc(O)cc3)oc2c1 +461115,COc1cc(O)c2c(=O)c(O)c(-c3ccc(O)cc3)oc2c1,299.05611,[M-H]-,20.0,val,COc1cc(O)c2c(=O)c(O)c(-c3ccc(O)cc3)oc2c1 +461116,COc1cc(O)c2c(=O)c(O)c(-c3ccc(O)cc3)oc2c1,299.05611,[M-H]-,45.0,val,COc1cc(O)c2c(=O)c(O)c(-c3ccc(O)cc3)oc2c1 +461117,COc1cc(O)c2c(=O)c(O)c(-c3ccc(O)cc3)oc2c1,299.05611,[M-H]-,60.0,val,COc1cc(O)c2c(=O)c(O)c(-c3ccc(O)cc3)oc2c1 +461118,COc1cc(O)c2c(=O)c(O)c(-c3ccc(O)cc3)oc2c1,299.05611,[M-H]-,20.0,val,COc1cc(O)c2c(=O)c(O)c(-c3ccc(O)cc3)oc2c1 +461119,COc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1O,301.07066,[M+H]+,20.0,val,COc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1O +461120,COc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1O,301.07066,[M+H]+,20.0,val,COc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1O +461121,COc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1O,301.07066,[M+H]+,45.0,val,COc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1O +461122,COc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1O,301.07066,[M+H]+,60.0,val,COc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1O +461123,COc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1O,301.07066,[M+H]+,20.0,val,COc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1O +461124,COc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1O,301.07066,[M+H]+,45.0,val,COc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1O +461125,COc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1O,301.07066,[M+H]+,60.0,val,COc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1O +461126,COc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1O,301.07066,[M+H]+,20.0,val,COc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1O +461127,COc1cc(O)c2c(=O)c(O)c(-c3ccc(O)cc3)oc2c1,301.07066,[M+H]+,20.0,val,COc1cc(O)c2c(=O)c(O)c(-c3ccc(O)cc3)oc2c1 +461128,COc1cc(O)c2c(=O)c(O)c(-c3ccc(O)cc3)oc2c1,301.07066,[M+H]+,20.0,val,COc1cc(O)c2c(=O)c(O)c(-c3ccc(O)cc3)oc2c1 +461129,COc1cc(O)c2c(=O)c(O)c(-c3ccc(O)cc3)oc2c1,301.07066,[M+H]+,60.0,val,COc1cc(O)c2c(=O)c(O)c(-c3ccc(O)cc3)oc2c1 +461130,COc1cc(O)c2c(=O)c(O)c(-c3ccc(O)cc3)oc2c1,301.07066,[M+H]+,20.0,val,COc1cc(O)c2c(=O)c(O)c(-c3ccc(O)cc3)oc2c1 +461131,COc1cc(O)c2c(=O)c(O)c(-c3ccc(O)cc3)oc2c1,301.07066,[M+H]+,60.0,val,COc1cc(O)c2c(=O)c(O)c(-c3ccc(O)cc3)oc2c1 +461132,O=C(NC[C@@H](O)c1cc(Cl)ccc1)c1c(-c2ccc(Cl)s2)[nH]nc1,380.00328,[M-H]-,20.0,val,O=C(NC[C@@H](O)c1cccc(Cl)c1)c1cn[nH]c1-c1ccc(Cl)s1 +461133,O=C(NC[C@@H](O)c1cc(Cl)ccc1)c1c(-c2ccc(Cl)s2)[nH]nc1,380.00328,[M-H]-,20.0,val,O=C(NC[C@@H](O)c1cccc(Cl)c1)c1cn[nH]c1-c1ccc(Cl)s1 +461134,O=C(NC[C@@H](O)c1cc(Cl)ccc1)c1c(-c2ccc(Cl)s2)[nH]nc1,380.00328,[M-H]-,60.0,val,O=C(NC[C@@H](O)c1cccc(Cl)c1)c1cn[nH]c1-c1ccc(Cl)s1 +461135,O=C(NC[C@@H](O)c1cc(Cl)ccc1)c1c(-c2ccc(Cl)s2)[nH]nc1,380.00328,[M-H]-,20.0,val,O=C(NC[C@@H](O)c1cccc(Cl)c1)c1cn[nH]c1-c1ccc(Cl)s1 +461136,O=C(NC[C@@H](O)c1cc(Cl)ccc1)c1c(-c2ccc(Cl)s2)[nH]nc1,380.00328,[M-H]-,45.0,val,O=C(NC[C@@H](O)c1cccc(Cl)c1)c1cn[nH]c1-c1ccc(Cl)s1 +461137,O=C(NC[C@@H](O)c1cc(Cl)ccc1)c1c(-c2ccc(Cl)s2)[nH]nc1,380.00328,[M-H]-,60.0,val,O=C(NC[C@@H](O)c1cccc(Cl)c1)c1cn[nH]c1-c1ccc(Cl)s1 +461138,O=C(NC[C@@H](O)c1cc(Cl)ccc1)c1c(-c2ccc(Cl)s2)[nH]nc1,380.00328,[M-H]-,20.0,val,O=C(NC[C@@H](O)c1cccc(Cl)c1)c1cn[nH]c1-c1ccc(Cl)s1 +461139,O=C(NC[C@@H](O)c1cc(Cl)ccc1)c1c(-c2ccc(Cl)s2)[nH]nc1,380.00328,[M-H]-,45.0,val,O=C(NC[C@@H](O)c1cccc(Cl)c1)c1cn[nH]c1-c1ccc(Cl)s1 +461140,O=C(NC[C@@H](O)c1cc(Cl)ccc1)c1c(-c2ccc(Cl)s2)[nH]nc1,364.00727,[M+H-H2O]+,20.0,val,O=C(NC[C@@H](O)c1cccc(Cl)c1)c1cn[nH]c1-c1ccc(Cl)s1 +461141,O=C(NC[C@@H](O)c1cc(Cl)ccc1)c1c(-c2ccc(Cl)s2)[nH]nc1,364.00727,[M+H-H2O]+,20.0,val,O=C(NC[C@@H](O)c1cccc(Cl)c1)c1cn[nH]c1-c1ccc(Cl)s1 +461142,O=C(NC[C@@H](O)c1cc(Cl)ccc1)c1c(-c2ccc(Cl)s2)[nH]nc1,364.00727,[M+H-H2O]+,60.0,val,O=C(NC[C@@H](O)c1cccc(Cl)c1)c1cn[nH]c1-c1ccc(Cl)s1 +461143,O=C(NC[C@@H](O)c1cc(Cl)ccc1)c1c(-c2ccc(Cl)s2)[nH]nc1,364.00727,[M+H-H2O]+,30.0,val,O=C(NC[C@@H](O)c1cccc(Cl)c1)c1cn[nH]c1-c1ccc(Cl)s1 +461144,O=C(NC[C@@H](O)c1cc(Cl)ccc1)c1c(-c2ccc(Cl)s2)[nH]nc1,364.00727,[M+H-H2O]+,20.0,val,O=C(NC[C@@H](O)c1cccc(Cl)c1)c1cn[nH]c1-c1ccc(Cl)s1 +461145,O=C(NC[C@@H](O)c1cc(Cl)ccc1)c1c(-c2ccc(Cl)s2)[nH]nc1,382.01783,[M+H]+,20.0,val,O=C(NC[C@@H](O)c1cccc(Cl)c1)c1cn[nH]c1-c1ccc(Cl)s1 +461146,O=C(NC[C@@H](O)c1cc(Cl)ccc1)c1c(-c2ccc(Cl)s2)[nH]nc1,382.01783,[M+H]+,20.0,val,O=C(NC[C@@H](O)c1cccc(Cl)c1)c1cn[nH]c1-c1ccc(Cl)s1 +461147,O=C(NC[C@@H](O)c1cc(Cl)ccc1)c1c(-c2ccc(Cl)s2)[nH]nc1,382.01783,[M+H]+,60.0,val,O=C(NC[C@@H](O)c1cccc(Cl)c1)c1cn[nH]c1-c1ccc(Cl)s1 +461148,O=C(NC[C@@H](O)c1cc(Cl)ccc1)c1c(-c2ccc(Cl)s2)[nH]nc1,382.01783,[M+H]+,15.0,val,O=C(NC[C@@H](O)c1cccc(Cl)c1)c1cn[nH]c1-c1ccc(Cl)s1 +461149,O=C(NC[C@@H](O)c1cc(Cl)ccc1)c1c(-c2ccc(Cl)s2)[nH]nc1,382.01783,[M+H]+,20.0,val,O=C(NC[C@@H](O)c1cccc(Cl)c1)c1cn[nH]c1-c1ccc(Cl)s1 +461150,Cc1c2nc(Cl)c(/C=N/NC(=O)c3c(Cl)cnn3C)cc2ccc1,360.04244,[M-H]-,20.0,val,Cc1cccc2cc(/C=N/NC(=O)c3c(Cl)cnn3C)c(Cl)nc12 +461151,O=C(O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl,352.01489,[M-H]-,20.0,val,O=C(O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl +461152,O=C(O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl,352.01489,[M-H]-,20.0,val,O=C(O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl +461153,O=C(O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl,352.01489,[M-H]-,60.0,val,O=C(O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl +461154,O=C(O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl,352.01489,[M-H]-,15.0,val,O=C(O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl +461155,O=C(O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl,352.01489,[M-H]-,20.0,val,O=C(O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl +461156,O=C(O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl,354.02944,[M+H]+,20.0,val,O=C(O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl +461157,O=C(O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl,354.02944,[M+H]+,20.0,val,O=C(O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl +461158,O=C(O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl,354.02944,[M+H]+,60.0,val,O=C(O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl +461159,O=C(O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl,354.02944,[M+H]+,15.0,val,O=C(O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl +461160,O=C(O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl,354.02944,[M+H]+,20.0,val,O=C(O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl +461161,O=C(O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl,354.02944,[M+H]+,20.0,val,O=C(O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl +461162,O=C(O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl,354.02944,[M+H]+,20.0,val,O=C(O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl +461163,O=C(O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl,354.02944,[M+H]+,60.0,val,O=C(O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl +461164,O=C(O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl,354.02944,[M+H]+,15.0,val,O=C(O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl +461165,O=C(O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl,354.02944,[M+H]+,20.0,val,O=C(O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl +461166,O=C(Nc1ccc2c(c1)C(=O)NCCO2)c1cccc(Cl)c1,315.05419,[M-H]-,45.0,val,O=C(Nc1ccc2c(c1)C(=O)NCCO2)c1cccc(Cl)c1 +461167,O=C(Nc1ccc2c(c1)C(=O)NCCO2)c1cccc(Cl)c1,315.05419,[M-H]-,45.0,val,O=C(Nc1ccc2c(c1)C(=O)NCCO2)c1cccc(Cl)c1 +461168,O=C(Nc1ccc2c(c1)C(=O)NCCO2)c1cccc(Cl)c1,315.05419,[M-H]-,45.0,val,O=C(Nc1ccc2c(c1)C(=O)NCCO2)c1cccc(Cl)c1 +461169,O=C(Nc1ccc2c(c1)C(=O)NCCO2)c1cccc(Cl)c1,315.05419,[M-H]-,20.0,val,O=C(Nc1ccc2c(c1)C(=O)NCCO2)c1cccc(Cl)c1 +461170,O=C(Nc1ccc2c(c1)C(=O)NCCO2)c1cccc(Cl)c1,315.05419,[M-H]-,60.0,val,O=C(Nc1ccc2c(c1)C(=O)NCCO2)c1cccc(Cl)c1 +461171,O=C(Cc1ccccc1Cl)NCc1cc(-c2ccco2)on1,317.06875,[M+H]+,20.0,val,O=C(Cc1ccccc1Cl)NCc1cc(-c2ccco2)on1 +461172,O=C(Cc1ccccc1Cl)NCc1cc(-c2ccco2)on1,317.06875,[M+H]+,20.0,val,O=C(Cc1ccccc1Cl)NCc1cc(-c2ccco2)on1 +461173,O=C(Cc1ccccc1Cl)NCc1cc(-c2ccco2)on1,317.06875,[M+H]+,60.0,val,O=C(Cc1ccccc1Cl)NCc1cc(-c2ccco2)on1 +461174,O=C(Cc1ccccc1Cl)NCc1cc(-c2ccco2)on1,317.06875,[M+H]+,15.0,val,O=C(Cc1ccccc1Cl)NCc1cc(-c2ccco2)on1 +461175,O=C(Cc1ccccc1Cl)NCc1cc(-c2ccco2)on1,317.06875,[M+H]+,20.0,val,O=C(Cc1ccccc1Cl)NCc1cc(-c2ccco2)on1 +461176,O=C(Cc1ccccc1Cl)NCc1cc(-c2ccco2)on1,317.06875,[M+H]+,15.0,val,O=C(Cc1ccccc1Cl)NCc1cc(-c2ccco2)on1 +461177,O=C(Cc1ccccc1Cl)NCc1cc(-c2ccco2)on1,317.06875,[M+H]+,20.0,val,O=C(Cc1ccccc1Cl)NCc1cc(-c2ccco2)on1 +461178,O=C(Cc1ccccc1Cl)NCc1cc(-c2ccco2)on1,317.06875,[M+H]+,60.0,val,O=C(Cc1ccccc1Cl)NCc1cc(-c2ccco2)on1 +461179,O=C(Nc1ccc2c(c1)C(=O)NCCO2)c1cccc(Cl)c1,317.06875,[M+H]+,20.0,val,O=C(Nc1ccc2c(c1)C(=O)NCCO2)c1cccc(Cl)c1 +461180,O=C(Nc1ccc2c(c1)C(=O)NCCO2)c1cccc(Cl)c1,317.06875,[M+H]+,20.0,val,O=C(Nc1ccc2c(c1)C(=O)NCCO2)c1cccc(Cl)c1 +461181,O=C(Nc1ccc2c(c1)C(=O)NCCO2)c1cccc(Cl)c1,317.06875,[M+H]+,45.0,val,O=C(Nc1ccc2c(c1)C(=O)NCCO2)c1cccc(Cl)c1 +461182,O=C(Nc1ccc2c(c1)C(=O)NCCO2)c1cccc(Cl)c1,317.06875,[M+H]+,60.0,val,O=C(Nc1ccc2c(c1)C(=O)NCCO2)c1cccc(Cl)c1 +461183,O=C(Nc1ccc2c(c1)C(=O)NCCO2)c1cccc(Cl)c1,317.06875,[M+H]+,20.0,val,O=C(Nc1ccc2c(c1)C(=O)NCCO2)c1cccc(Cl)c1 +461184,O=C(Nc1ccc2c(c1)C(=O)NCCO2)c1cccc(Cl)c1,317.06875,[M+H]+,45.0,val,O=C(Nc1ccc2c(c1)C(=O)NCCO2)c1cccc(Cl)c1 +461185,O=C(Nc1ccc2c(c1)C(=O)NCCO2)c1cccc(Cl)c1,317.06875,[M+H]+,60.0,val,O=C(Nc1ccc2c(c1)C(=O)NCCO2)c1cccc(Cl)c1 +461186,O=C(Nc1ccc2c(c1)C(=O)NCCO2)c1cccc(Cl)c1,317.06875,[M+H]+,20.0,val,O=C(Nc1ccc2c(c1)C(=O)NCCO2)c1cccc(Cl)c1 +461187,COc1cc(C)c2c(N)c(C(=O)c3ccc(Cl)cc3)oc2n1,317.06875,[M+H]+,20.0,val,COc1cc(C)c2c(N)c(C(=O)c3ccc(Cl)cc3)oc2n1 +461188,COc1cc(C)c2c(N)c(C(=O)c3ccc(Cl)cc3)oc2n1,317.06875,[M+H]+,20.0,val,COc1cc(C)c2c(N)c(C(=O)c3ccc(Cl)cc3)oc2n1 +461189,COc1cc(C)c2c(N)c(C(=O)c3ccc(Cl)cc3)oc2n1,317.06875,[M+H]+,45.0,val,COc1cc(C)c2c(N)c(C(=O)c3ccc(Cl)cc3)oc2n1 +461190,COc1cc(C)c2c(N)c(C(=O)c3ccc(Cl)cc3)oc2n1,317.06875,[M+H]+,60.0,val,COc1cc(C)c2c(N)c(C(=O)c3ccc(Cl)cc3)oc2n1 +461191,COc1cc(C)c2c(N)c(C(=O)c3ccc(Cl)cc3)oc2n1,317.06875,[M+H]+,20.0,val,COc1cc(C)c2c(N)c(C(=O)c3ccc(Cl)cc3)oc2n1 +461192,COC(=O)COc1cccn2cc(-c3ccc(Cl)cc3)nc12,317.06875,[M+H]+,20.0,val,COC(=O)COc1cccn2cc(-c3ccc(Cl)cc3)nc12 +461193,COC(=O)COc1cccn2cc(-c3ccc(Cl)cc3)nc12,317.06875,[M+H]+,20.0,val,COC(=O)COc1cccn2cc(-c3ccc(Cl)cc3)nc12 +461194,COC(=O)COc1cccn2cc(-c3ccc(Cl)cc3)nc12,317.06875,[M+H]+,45.0,val,COC(=O)COc1cccn2cc(-c3ccc(Cl)cc3)nc12 +461195,COC(=O)COc1cccn2cc(-c3ccc(Cl)cc3)nc12,317.06875,[M+H]+,60.0,val,COC(=O)COc1cccn2cc(-c3ccc(Cl)cc3)nc12 +461196,COC(=O)COc1cccn2cc(-c3ccc(Cl)cc3)nc12,317.06875,[M+H]+,20.0,val,COC(=O)COc1cccn2cc(-c3ccc(Cl)cc3)nc12 +461197,COC(=O)COc1cccn2cc(-c3ccc(Cl)cc3)nc12,317.06875,[M+H]+,45.0,val,COC(=O)COc1cccn2cc(-c3ccc(Cl)cc3)nc12 +461198,COC(=O)COc1cccn2cc(-c3ccc(Cl)cc3)nc12,317.06875,[M+H]+,60.0,val,COC(=O)COc1cccn2cc(-c3ccc(Cl)cc3)nc12 +461199,COC(=O)COc1cccn2cc(-c3ccc(Cl)cc3)nc12,317.06875,[M+H]+,20.0,val,COC(=O)COc1cccn2cc(-c3ccc(Cl)cc3)nc12 +461200,Clc1ccccc1C1Nn2c(Cc3ccccc3)nnc2S1,327.04767,[M-H]-,20.0,val,Clc1ccccc1C1Nn2c(Cc3ccccc3)nnc2S1 +461201,Clc1ccccc1C1Nn2c(Cc3ccccc3)nnc2S1,327.04767,[M-H]-,20.0,val,Clc1ccccc1C1Nn2c(Cc3ccccc3)nnc2S1 +461202,Clc1ccccc1C1Nn2c(Cc3ccccc3)nnc2S1,327.04767,[M-H]-,60.0,val,Clc1ccccc1C1Nn2c(Cc3ccccc3)nnc2S1 +461203,Clc1ccccc1C1Nn2c(Cc3ccccc3)nnc2S1,327.04767,[M-H]-,15.0,val,Clc1ccccc1C1Nn2c(Cc3ccccc3)nnc2S1 +461204,Clc1ccccc1C1Nn2c(Cc3ccccc3)nnc2S1,327.04767,[M-H]-,20.0,val,Clc1ccccc1C1Nn2c(Cc3ccccc3)nnc2S1 +461205,Clc1ccccc1C1Nn2c(Cc3ccccc3)nnc2S1,329.06222,[M+H]+,20.0,val,Clc1ccccc1C1Nn2c(Cc3ccccc3)nnc2S1 +461206,Clc1ccccc1C1Nn2c(Cc3ccccc3)nnc2S1,329.06222,[M+H]+,20.0,val,Clc1ccccc1C1Nn2c(Cc3ccccc3)nnc2S1 +461207,Clc1ccccc1C1Nn2c(Cc3ccccc3)nnc2S1,329.06222,[M+H]+,60.0,val,Clc1ccccc1C1Nn2c(Cc3ccccc3)nnc2S1 +461208,Clc1ccccc1C1Nn2c(Cc3ccccc3)nnc2S1,329.06222,[M+H]+,30.0,val,Clc1ccccc1C1Nn2c(Cc3ccccc3)nnc2S1 +461209,Clc1ccccc1C1Nn2c(Cc3ccccc3)nnc2S1,329.06222,[M+H]+,20.0,val,Clc1ccccc1C1Nn2c(Cc3ccccc3)nnc2S1 +461210,Clc1ccccc1C1Nn2c(Cc3ccccc3)nnc2S1,327.04767,[M-H]-,20.0,val,Clc1ccccc1C1Nn2c(Cc3ccccc3)nnc2S1 +461211,Clc1ccccc1C1Nn2c(Cc3ccccc3)nnc2S1,327.04767,[M-H]-,20.0,val,Clc1ccccc1C1Nn2c(Cc3ccccc3)nnc2S1 +461212,Clc1ccccc1C1Nn2c(Cc3ccccc3)nnc2S1,327.04767,[M-H]-,60.0,val,Clc1ccccc1C1Nn2c(Cc3ccccc3)nnc2S1 +461213,Clc1ccccc1C1Nn2c(Cc3ccccc3)nnc2S1,327.04767,[M-H]-,15.0,val,Clc1ccccc1C1Nn2c(Cc3ccccc3)nnc2S1 +461214,Clc1ccccc1C1Nn2c(Cc3ccccc3)nnc2S1,327.04767,[M-H]-,20.0,val,Clc1ccccc1C1Nn2c(Cc3ccccc3)nnc2S1 +461215,Clc1ccccc1C1Nn2c(Cc3ccccc3)nnc2S1,329.06222,[M+H]+,20.0,val,Clc1ccccc1C1Nn2c(Cc3ccccc3)nnc2S1 +461216,Clc1ccccc1C1Nn2c(Cc3ccccc3)nnc2S1,329.06222,[M+H]+,20.0,val,Clc1ccccc1C1Nn2c(Cc3ccccc3)nnc2S1 +461217,Clc1ccccc1C1Nn2c(Cc3ccccc3)nnc2S1,329.06222,[M+H]+,60.0,val,Clc1ccccc1C1Nn2c(Cc3ccccc3)nnc2S1 +461218,Clc1ccccc1C1Nn2c(Cc3ccccc3)nnc2S1,329.06222,[M+H]+,30.0,val,Clc1ccccc1C1Nn2c(Cc3ccccc3)nnc2S1 +461219,Clc1ccccc1C1Nn2c(Cc3ccccc3)nnc2S1,329.06222,[M+H]+,20.0,val,Clc1ccccc1C1Nn2c(Cc3ccccc3)nnc2S1 +461220,COC1=C(Cl)[C@](C)(O)c2c(oc(=O)c3c2cc(OC)cc3O)C1=O,351.0277,[M-H]-,20.0,val,COC1=C(Cl)[C@](C)(O)c2c(oc(=O)c3c(O)cc(OC)cc23)C1=O +461221,COC1=C(Cl)[C@](C)(O)c2c(oc(=O)c3c2cc(OC)cc3O)C1=O,351.0277,[M-H]-,20.0,val,COC1=C(Cl)[C@](C)(O)c2c(oc(=O)c3c(O)cc(OC)cc23)C1=O +461222,COC1=C(Cl)[C@](C)(O)c2c(oc(=O)c3c2cc(OC)cc3O)C1=O,351.0277,[M-H]-,60.0,val,COC1=C(Cl)[C@](C)(O)c2c(oc(=O)c3c(O)cc(OC)cc23)C1=O +461223,COC1=C(Cl)[C@](C)(O)c2c(oc(=O)c3c2cc(OC)cc3O)C1=O,351.0277,[M-H]-,30.0,val,COC1=C(Cl)[C@](C)(O)c2c(oc(=O)c3c(O)cc(OC)cc23)C1=O +461224,COC1=C(Cl)[C@](C)(O)c2c(oc(=O)c3c2cc(OC)cc3O)C1=O,351.0277,[M-H]-,20.0,val,COC1=C(Cl)[C@](C)(O)c2c(oc(=O)c3c(O)cc(OC)cc23)C1=O +461225,COC1=C(Cl)[C@](C)(O)c2c(oc(=O)c3c2cc(OC)cc3O)C1=O,387.00438,[M+Cl]-,20.0,val,COC1=C(Cl)[C@](C)(O)c2c(oc(=O)c3c(O)cc(OC)cc23)C1=O +461226,COC1=C(Cl)[C@](C)(O)c2c(oc(=O)c3c2cc(OC)cc3O)C1=O,387.00438,[M+Cl]-,20.0,val,COC1=C(Cl)[C@](C)(O)c2c(oc(=O)c3c(O)cc(OC)cc23)C1=O +461227,COC1=C(Cl)[C@](C)(O)c2c(oc(=O)c3c2cc(OC)cc3O)C1=O,387.00438,[M+Cl]-,60.0,val,COC1=C(Cl)[C@](C)(O)c2c(oc(=O)c3c(O)cc(OC)cc23)C1=O +461228,COC1=C(Cl)[C@](C)(O)c2c(oc(=O)c3c2cc(OC)cc3O)C1=O,387.00438,[M+Cl]-,15.0,val,COC1=C(Cl)[C@](C)(O)c2c(oc(=O)c3c(O)cc(OC)cc23)C1=O +461229,COC1=C(Cl)[C@](C)(O)c2c(oc(=O)c3c2cc(OC)cc3O)C1=O,387.00438,[M+Cl]-,20.0,val,COC1=C(Cl)[C@](C)(O)c2c(oc(=O)c3c(O)cc(OC)cc23)C1=O +461230,COC1=C(Cl)[C@](C)(O)c2c(oc(=O)c3c2cc(OC)cc3O)C1=O,397.03318,[M+FA]-,20.0,val,COC1=C(Cl)[C@](C)(O)c2c(oc(=O)c3c(O)cc(OC)cc23)C1=O +461231,COC1=C(Cl)[C@](C)(O)c2c(oc(=O)c3c2cc(OC)cc3O)C1=O,397.03318,[M+FA]-,20.0,val,COC1=C(Cl)[C@](C)(O)c2c(oc(=O)c3c(O)cc(OC)cc23)C1=O +461232,COC1=C(Cl)[C@](C)(O)c2c(oc(=O)c3c2cc(OC)cc3O)C1=O,397.03318,[M+FA]-,60.0,val,COC1=C(Cl)[C@](C)(O)c2c(oc(=O)c3c(O)cc(OC)cc23)C1=O +461233,COC1=C(Cl)[C@](C)(O)c2c(oc(=O)c3c2cc(OC)cc3O)C1=O,397.03318,[M+FA]-,15.0,val,COC1=C(Cl)[C@](C)(O)c2c(oc(=O)c3c(O)cc(OC)cc23)C1=O +461234,COC1=C(Cl)[C@](C)(O)c2c(oc(=O)c3c2cc(OC)cc3O)C1=O,397.03318,[M+FA]-,20.0,val,COC1=C(Cl)[C@](C)(O)c2c(oc(=O)c3c(O)cc(OC)cc23)C1=O +461235,COC1=C(Cl)[C@](C)(O)c2c(oc(=O)c3c2cc(OC)cc3O)C1=O,353.04226,[M+H]+,20.0,val,COC1=C(Cl)[C@](C)(O)c2c(oc(=O)c3c(O)cc(OC)cc23)C1=O +461236,COC1=C(Cl)[C@](C)(O)c2c(oc(=O)c3c2cc(OC)cc3O)C1=O,353.04226,[M+H]+,20.0,val,COC1=C(Cl)[C@](C)(O)c2c(oc(=O)c3c(O)cc(OC)cc23)C1=O +461237,COC1=C(Cl)[C@](C)(O)c2c(oc(=O)c3c2cc(OC)cc3O)C1=O,353.04226,[M+H]+,60.0,val,COC1=C(Cl)[C@](C)(O)c2c(oc(=O)c3c(O)cc(OC)cc23)C1=O +461238,COC1=C(Cl)[C@](C)(O)c2c(oc(=O)c3c2cc(OC)cc3O)C1=O,353.04226,[M+H]+,30.0,val,COC1=C(Cl)[C@](C)(O)c2c(oc(=O)c3c(O)cc(OC)cc23)C1=O +461239,COC1=C(Cl)[C@](C)(O)c2c(oc(=O)c3c2cc(OC)cc3O)C1=O,353.04226,[M+H]+,20.0,val,COC1=C(Cl)[C@](C)(O)c2c(oc(=O)c3c(O)cc(OC)cc23)C1=O +461240,COC1=C(Cl)[C@](C)(O)c2c(oc(=O)c3c2cc(OC)cc3O)C1=O,370.0688,[M+NH4]+,20.0,val,COC1=C(Cl)[C@](C)(O)c2c(oc(=O)c3c(O)cc(OC)cc23)C1=O +461241,COC1=C(Cl)[C@](C)(O)c2c(oc(=O)c3c2cc(OC)cc3O)C1=O,370.0688,[M+NH4]+,20.0,val,COC1=C(Cl)[C@](C)(O)c2c(oc(=O)c3c(O)cc(OC)cc23)C1=O +461242,COC1=C(Cl)[C@](C)(O)c2c(oc(=O)c3c2cc(OC)cc3O)C1=O,370.0688,[M+NH4]+,60.0,val,COC1=C(Cl)[C@](C)(O)c2c(oc(=O)c3c(O)cc(OC)cc23)C1=O +461243,COC1=C(Cl)[C@](C)(O)c2c(oc(=O)c3c2cc(OC)cc3O)C1=O,370.0688,[M+NH4]+,15.0,val,COC1=C(Cl)[C@](C)(O)c2c(oc(=O)c3c(O)cc(OC)cc23)C1=O +461244,COC1=C(Cl)[C@](C)(O)c2c(oc(=O)c3c2cc(OC)cc3O)C1=O,370.0688,[M+NH4]+,20.0,val,COC1=C(Cl)[C@](C)(O)c2c(oc(=O)c3c(O)cc(OC)cc23)C1=O +461245,Cc1cccn2cc(C(=O)NCc3cc(F)cc(F)c3)nc12,302.10994,[M+H]+,20.0,val,Cc1cccn2cc(C(=O)NCc3cc(F)cc(F)c3)nc12 +461246,Cc1cccn2cc(C(=O)NCc3cc(F)cc(F)c3)nc12,302.10994,[M+H]+,20.0,val,Cc1cccn2cc(C(=O)NCc3cc(F)cc(F)c3)nc12 +461247,Cc1cccn2cc(C(=O)NCc3cc(F)cc(F)c3)nc12,302.10994,[M+H]+,60.0,val,Cc1cccn2cc(C(=O)NCc3cc(F)cc(F)c3)nc12 +461248,Cc1cccn2cc(C(=O)NCc3cc(F)cc(F)c3)nc12,302.10994,[M+H]+,30.0,val,Cc1cccn2cc(C(=O)NCc3cc(F)cc(F)c3)nc12 +461249,Cc1cccn2cc(C(=O)NCc3cc(F)cc(F)c3)nc12,302.10994,[M+H]+,20.0,val,Cc1cccn2cc(C(=O)NCc3cc(F)cc(F)c3)nc12 +461250,Cc1cccn2cc(C(=O)NCc3cc(F)cc(F)c3)nc12,302.10994,[M+H]+,60.0,val,Cc1cccn2cc(C(=O)NCc3cc(F)cc(F)c3)nc12 +461251,Cc1cccn2cc(C(=O)NCc3cc(F)cc(F)c3)nc12,302.10994,[M+H]+,30.0,val,Cc1cccn2cc(C(=O)NCc3cc(F)cc(F)c3)nc12 +461252,Cc1cccn2cc(C(=O)NCc3cc(F)cc(F)c3)nc12,302.10994,[M+H]+,20.0,val,Cc1cccn2cc(C(=O)NCc3cc(F)cc(F)c3)nc12 +461253,Cn1cc(NC(=O)Nc2ccc(F)c(F)c2)c2ccccc21,300.09539,[M-H]-,20.0,val,Cn1cc(NC(=O)Nc2ccc(F)c(F)c2)c2ccccc21 +461254,Cn1cc(NC(=O)Nc2ccc(F)c(F)c2)c2ccccc21,300.09539,[M-H]-,20.0,val,Cn1cc(NC(=O)Nc2ccc(F)c(F)c2)c2ccccc21 +461255,Cn1cc(NC(=O)Nc2ccc(F)c(F)c2)c2ccccc21,300.09539,[M-H]-,60.0,val,Cn1cc(NC(=O)Nc2ccc(F)c(F)c2)c2ccccc21 +461256,Cn1cc(NC(=O)Nc2ccc(F)c(F)c2)c2ccccc21,300.09539,[M-H]-,15.0,val,Cn1cc(NC(=O)Nc2ccc(F)c(F)c2)c2ccccc21 +461257,Cn1cc(NC(=O)Nc2ccc(F)c(F)c2)c2ccccc21,300.09539,[M-H]-,20.0,val,Cn1cc(NC(=O)Nc2ccc(F)c(F)c2)c2ccccc21 +461258,Cn1cc(NC(=O)Nc2ccc(F)c(F)c2)c2ccccc21,336.07207,[M+Cl]-,20.0,val,Cn1cc(NC(=O)Nc2ccc(F)c(F)c2)c2ccccc21 +461259,Cn1cc(NC(=O)Nc2ccc(F)c(F)c2)c2ccccc21,336.07207,[M+Cl]-,20.0,val,Cn1cc(NC(=O)Nc2ccc(F)c(F)c2)c2ccccc21 +461260,Cn1cc(NC(=O)Nc2ccc(F)c(F)c2)c2ccccc21,336.07207,[M+Cl]-,15.0,val,Cn1cc(NC(=O)Nc2ccc(F)c(F)c2)c2ccccc21 +461261,Cn1cc(NC(=O)Nc2ccc(F)c(F)c2)c2ccccc21,336.07207,[M+Cl]-,20.0,val,Cn1cc(NC(=O)Nc2ccc(F)c(F)c2)c2ccccc21 +461262,Cn1cc(NC(=O)Nc2ccc(F)c(F)c2)c2ccccc21,346.10087,[M+FA]-,20.0,val,Cn1cc(NC(=O)Nc2ccc(F)c(F)c2)c2ccccc21 +461263,Cn1cc(NC(=O)Nc2ccc(F)c(F)c2)c2ccccc21,346.10087,[M+FA]-,20.0,val,Cn1cc(NC(=O)Nc2ccc(F)c(F)c2)c2ccccc21 +461264,Cn1cc(NC(=O)Nc2ccc(F)c(F)c2)c2ccccc21,346.10087,[M+FA]-,60.0,val,Cn1cc(NC(=O)Nc2ccc(F)c(F)c2)c2ccccc21 +461265,Cn1cc(NC(=O)Nc2ccc(F)c(F)c2)c2ccccc21,346.10087,[M+FA]-,15.0,val,Cn1cc(NC(=O)Nc2ccc(F)c(F)c2)c2ccccc21 +461266,Cn1cc(NC(=O)Nc2ccc(F)c(F)c2)c2ccccc21,346.10087,[M+FA]-,20.0,val,Cn1cc(NC(=O)Nc2ccc(F)c(F)c2)c2ccccc21 +461267,Cc1cccn2cc(C(=O)NCc3cc(F)cc(F)c3)nc12,302.10994,[M+H]+,20.0,val,Cc1cccn2cc(C(=O)NCc3cc(F)cc(F)c3)nc12 +461268,Cc1cccn2cc(C(=O)NCc3cc(F)cc(F)c3)nc12,302.10994,[M+H]+,20.0,val,Cc1cccn2cc(C(=O)NCc3cc(F)cc(F)c3)nc12 +461269,Cc1cccn2cc(C(=O)NCc3cc(F)cc(F)c3)nc12,302.10994,[M+H]+,60.0,val,Cc1cccn2cc(C(=O)NCc3cc(F)cc(F)c3)nc12 +461270,Cc1cccn2cc(C(=O)NCc3cc(F)cc(F)c3)nc12,302.10994,[M+H]+,30.0,val,Cc1cccn2cc(C(=O)NCc3cc(F)cc(F)c3)nc12 +461271,Cc1cccn2cc(C(=O)NCc3cc(F)cc(F)c3)nc12,302.10994,[M+H]+,20.0,val,Cc1cccn2cc(C(=O)NCc3cc(F)cc(F)c3)nc12 +461272,Cc1cccn2cc(C(=O)NCc3cc(F)cc(F)c3)nc12,302.10994,[M+H]+,30.0,val,Cc1cccn2cc(C(=O)NCc3cc(F)cc(F)c3)nc12 +461273,Cc1cccn2cc(C(=O)NCc3cc(F)cc(F)c3)nc12,302.10994,[M+H]+,60.0,val,Cc1cccn2cc(C(=O)NCc3cc(F)cc(F)c3)nc12 +461274,Cc1cccn2cc(C(=O)NCc3cc(F)cc(F)c3)nc12,302.10994,[M+H]+,20.0,val,Cc1cccn2cc(C(=O)NCc3cc(F)cc(F)c3)nc12 +461275,Cn1cc(NC(=O)Nc2ccc(F)c(F)c2)c2ccccc21,302.10994,[M+H]+,20.0,val,Cn1cc(NC(=O)Nc2ccc(F)c(F)c2)c2ccccc21 +461276,Cn1cc(NC(=O)Nc2ccc(F)c(F)c2)c2ccccc21,302.10994,[M+H]+,20.0,val,Cn1cc(NC(=O)Nc2ccc(F)c(F)c2)c2ccccc21 +461277,Cn1cc(NC(=O)Nc2ccc(F)c(F)c2)c2ccccc21,302.10994,[M+H]+,60.0,val,Cn1cc(NC(=O)Nc2ccc(F)c(F)c2)c2ccccc21 +461278,Cn1cc(NC(=O)Nc2ccc(F)c(F)c2)c2ccccc21,302.10994,[M+H]+,30.0,val,Cn1cc(NC(=O)Nc2ccc(F)c(F)c2)c2ccccc21 +461279,Cn1cc(NC(=O)Nc2ccc(F)c(F)c2)c2ccccc21,302.10994,[M+H]+,20.0,val,Cn1cc(NC(=O)Nc2ccc(F)c(F)c2)c2ccccc21 +461280,O=C(NCc1cc(O)ccc1)c1cc2c(ccc(F)c2)[nH]1,283.08883,[M-H]-,20.0,val,O=C(NCc1cccc(O)c1)c1cc2cc(F)ccc2[nH]1 +461281,O=C(NCc1cc(O)ccc1)c1cc2c(ccc(F)c2)[nH]1,283.08883,[M-H]-,20.0,val,O=C(NCc1cccc(O)c1)c1cc2cc(F)ccc2[nH]1 +461282,O=C(NCc1cc(O)ccc1)c1cc2c(ccc(F)c2)[nH]1,283.08883,[M-H]-,60.0,val,O=C(NCc1cccc(O)c1)c1cc2cc(F)ccc2[nH]1 +461283,O=C(NCc1cc(O)ccc1)c1cc2c(ccc(F)c2)[nH]1,283.08883,[M-H]-,30.0,val,O=C(NCc1cccc(O)c1)c1cc2cc(F)ccc2[nH]1 +461284,O=C(NCc1cc(O)ccc1)c1cc2c(ccc(F)c2)[nH]1,283.08883,[M-H]-,20.0,val,O=C(NCc1cccc(O)c1)c1cc2cc(F)ccc2[nH]1 +461285,O=C(NCc1cc(O)ccc1)c1cc2c(ccc(F)c2)[nH]1,319.06551,[M+Cl]-,20.0,val,O=C(NCc1cccc(O)c1)c1cc2cc(F)ccc2[nH]1 +461286,O=C(NCc1cc(O)ccc1)c1cc2c(ccc(F)c2)[nH]1,319.06551,[M+Cl]-,20.0,val,O=C(NCc1cccc(O)c1)c1cc2cc(F)ccc2[nH]1 +461287,O=C(NCc1cc(O)ccc1)c1cc2c(ccc(F)c2)[nH]1,319.06551,[M+Cl]-,60.0,val,O=C(NCc1cccc(O)c1)c1cc2cc(F)ccc2[nH]1 +461288,O=C(NCc1cc(O)ccc1)c1cc2c(ccc(F)c2)[nH]1,319.06551,[M+Cl]-,15.0,val,O=C(NCc1cccc(O)c1)c1cc2cc(F)ccc2[nH]1 +461289,O=C(NCc1cc(O)ccc1)c1cc2c(ccc(F)c2)[nH]1,319.06551,[M+Cl]-,20.0,val,O=C(NCc1cccc(O)c1)c1cc2cc(F)ccc2[nH]1 +461290,O=C(NCc1cc(O)ccc1)c1cc2c(ccc(F)c2)[nH]1,329.09431,[M+FA]-,20.0,val,O=C(NCc1cccc(O)c1)c1cc2cc(F)ccc2[nH]1 +461291,O=C(NCc1cc(O)ccc1)c1cc2c(ccc(F)c2)[nH]1,329.09431,[M+FA]-,20.0,val,O=C(NCc1cccc(O)c1)c1cc2cc(F)ccc2[nH]1 +461292,O=C(NCc1cc(O)ccc1)c1cc2c(ccc(F)c2)[nH]1,329.09431,[M+FA]-,60.0,val,O=C(NCc1cccc(O)c1)c1cc2cc(F)ccc2[nH]1 +461293,O=C(NCc1cc(O)ccc1)c1cc2c(ccc(F)c2)[nH]1,329.09431,[M+FA]-,15.0,val,O=C(NCc1cccc(O)c1)c1cc2cc(F)ccc2[nH]1 +461294,O=C(NCc1cc(O)ccc1)c1cc2c(ccc(F)c2)[nH]1,329.09431,[M+FA]-,20.0,val,O=C(NCc1cccc(O)c1)c1cc2cc(F)ccc2[nH]1 +461295,O=C(NCc1cc(O)ccc1)c1cc2c(ccc(F)c2)[nH]1,285.10338,[M+H]+,20.0,val,O=C(NCc1cccc(O)c1)c1cc2cc(F)ccc2[nH]1 +461296,O=C(NCc1cc(O)ccc1)c1cc2c(ccc(F)c2)[nH]1,285.10338,[M+H]+,20.0,val,O=C(NCc1cccc(O)c1)c1cc2cc(F)ccc2[nH]1 +461297,O=C(NCc1cc(O)ccc1)c1cc2c(ccc(F)c2)[nH]1,285.10338,[M+H]+,60.0,val,O=C(NCc1cccc(O)c1)c1cc2cc(F)ccc2[nH]1 +461298,O=C(NCc1cc(O)ccc1)c1cc2c(ccc(F)c2)[nH]1,285.10338,[M+H]+,30.0,val,O=C(NCc1cccc(O)c1)c1cc2cc(F)ccc2[nH]1 +461299,O=C(NCc1cc(O)ccc1)c1cc2c(ccc(F)c2)[nH]1,285.10338,[M+H]+,20.0,val,O=C(NCc1cccc(O)c1)c1cc2cc(F)ccc2[nH]1 +461300,Cc1nc2cc(NC(=O)CSc3ccc(F)cc3)ccc2s1,331.03806,[M-H]-,20.0,val,Cc1nc2cc(NC(=O)CSc3ccc(F)cc3)ccc2s1 +461301,Cc1nc2cc(NC(=O)CSc3ccc(F)cc3)ccc2s1,331.03806,[M-H]-,20.0,val,Cc1nc2cc(NC(=O)CSc3ccc(F)cc3)ccc2s1 +461302,Cc1nc2cc(NC(=O)CSc3ccc(F)cc3)ccc2s1,331.03806,[M-H]-,60.0,val,Cc1nc2cc(NC(=O)CSc3ccc(F)cc3)ccc2s1 +461303,Cc1nc2cc(NC(=O)CSc3ccc(F)cc3)ccc2s1,331.03806,[M-H]-,30.0,val,Cc1nc2cc(NC(=O)CSc3ccc(F)cc3)ccc2s1 +461304,Cc1nc2cc(NC(=O)CSc3ccc(F)cc3)ccc2s1,331.03806,[M-H]-,20.0,val,Cc1nc2cc(NC(=O)CSc3ccc(F)cc3)ccc2s1 +461305,Cc1nc2cc(NC(=O)CSc3ccc(F)cc3)ccc2s1,331.03806,[M-H]-,30.0,val,Cc1nc2cc(NC(=O)CSc3ccc(F)cc3)ccc2s1 +461306,Cc1nc2cc(NC(=O)CSc3ccc(F)cc3)ccc2s1,331.03806,[M-H]-,20.0,val,Cc1nc2cc(NC(=O)CSc3ccc(F)cc3)ccc2s1 +461307,Cc1nc2cc(NC(=O)CSc3ccc(F)cc3)ccc2s1,331.03806,[M-H]-,60.0,val,Cc1nc2cc(NC(=O)CSc3ccc(F)cc3)ccc2s1 +461308,Cc1nc2cc(NC(=O)CSc3ccc(F)cc3)ccc2s1,367.01473,[M+Cl]-,20.0,val,Cc1nc2cc(NC(=O)CSc3ccc(F)cc3)ccc2s1 +461309,Cc1nc2cc(NC(=O)CSc3ccc(F)cc3)ccc2s1,367.01473,[M+Cl]-,20.0,val,Cc1nc2cc(NC(=O)CSc3ccc(F)cc3)ccc2s1 +461310,Cc1nc2cc(NC(=O)CSc3ccc(F)cc3)ccc2s1,367.01473,[M+Cl]-,60.0,val,Cc1nc2cc(NC(=O)CSc3ccc(F)cc3)ccc2s1 +461311,Cc1nc2cc(NC(=O)CSc3ccc(F)cc3)ccc2s1,367.01473,[M+Cl]-,60.0,val,Cc1nc2cc(NC(=O)CSc3ccc(F)cc3)ccc2s1 +461312,Cc1nc2cc(NC(=O)CSc3ccc(F)cc3)ccc2s1,377.04354,[M+FA]-,20.0,val,Cc1nc2cc(NC(=O)CSc3ccc(F)cc3)ccc2s1 +461313,Cc1nc2cc(NC(=O)CSc3ccc(F)cc3)ccc2s1,377.04354,[M+FA]-,20.0,val,Cc1nc2cc(NC(=O)CSc3ccc(F)cc3)ccc2s1 +461314,Cc1nc2cc(NC(=O)CSc3ccc(F)cc3)ccc2s1,377.04354,[M+FA]-,60.0,val,Cc1nc2cc(NC(=O)CSc3ccc(F)cc3)ccc2s1 +461315,Cc1nc2cc(NC(=O)CSc3ccc(F)cc3)ccc2s1,377.04354,[M+FA]-,15.0,val,Cc1nc2cc(NC(=O)CSc3ccc(F)cc3)ccc2s1 +461316,Cc1nc2cc(NC(=O)CSc3ccc(F)cc3)ccc2s1,377.04354,[M+FA]-,20.0,val,Cc1nc2cc(NC(=O)CSc3ccc(F)cc3)ccc2s1 +461317,Cc1nc2cc(NC(=O)CSc3ccc(F)cc3)ccc2s1,377.04354,[M+FA]-,15.0,val,Cc1nc2cc(NC(=O)CSc3ccc(F)cc3)ccc2s1 +461318,Cc1nc2cc(NC(=O)CSc3ccc(F)cc3)ccc2s1,377.04354,[M+FA]-,20.0,val,Cc1nc2cc(NC(=O)CSc3ccc(F)cc3)ccc2s1 +461319,Cc1nc2cc(NC(=O)CSc3ccc(F)cc3)ccc2s1,377.04354,[M+FA]-,60.0,val,Cc1nc2cc(NC(=O)CSc3ccc(F)cc3)ccc2s1 +461320,Cc1sc2ncnc(SCC(=O)c3ccccc3F)c2c1C,333.05261,[M+H]+,20.0,val,Cc1sc2ncnc(SCC(=O)c3ccccc3F)c2c1C +461321,Cc1sc2ncnc(SCC(=O)c3ccccc3F)c2c1C,333.05261,[M+H]+,20.0,val,Cc1sc2ncnc(SCC(=O)c3ccccc3F)c2c1C +461322,Cc1sc2ncnc(SCC(=O)c3ccccc3F)c2c1C,333.05261,[M+H]+,45.0,val,Cc1sc2ncnc(SCC(=O)c3ccccc3F)c2c1C +461323,Cc1sc2ncnc(SCC(=O)c3ccccc3F)c2c1C,333.05261,[M+H]+,60.0,val,Cc1sc2ncnc(SCC(=O)c3ccccc3F)c2c1C +461324,Cc1sc2ncnc(SCC(=O)c3ccccc3F)c2c1C,333.05261,[M+H]+,20.0,val,Cc1sc2ncnc(SCC(=O)c3ccccc3F)c2c1C +461325,Cc1sc2ncnc(SCC(=O)c3ccccc3F)c2c1C,333.05261,[M+H]+,45.0,val,Cc1sc2ncnc(SCC(=O)c3ccccc3F)c2c1C +461326,Cc1sc2ncnc(SCC(=O)c3ccccc3F)c2c1C,333.05261,[M+H]+,60.0,val,Cc1sc2ncnc(SCC(=O)c3ccccc3F)c2c1C +461327,Cc1sc2ncnc(SCC(=O)c3ccccc3F)c2c1C,333.05261,[M+H]+,20.0,val,Cc1sc2ncnc(SCC(=O)c3ccccc3F)c2c1C +461328,CCc1cc2c(SCC(=O)c3ccc(F)cc3)ncnc2s1,333.05261,[M+H]+,20.0,val,CCc1cc2c(SCC(=O)c3ccc(F)cc3)ncnc2s1 +461329,CCc1cc2c(SCC(=O)c3ccc(F)cc3)ncnc2s1,333.05261,[M+H]+,20.0,val,CCc1cc2c(SCC(=O)c3ccc(F)cc3)ncnc2s1 +461330,CCc1cc2c(SCC(=O)c3ccc(F)cc3)ncnc2s1,333.05261,[M+H]+,45.0,val,CCc1cc2c(SCC(=O)c3ccc(F)cc3)ncnc2s1 +461331,CCc1cc2c(SCC(=O)c3ccc(F)cc3)ncnc2s1,333.05261,[M+H]+,60.0,val,CCc1cc2c(SCC(=O)c3ccc(F)cc3)ncnc2s1 +461332,CCc1cc2c(SCC(=O)c3ccc(F)cc3)ncnc2s1,333.05261,[M+H]+,20.0,val,CCc1cc2c(SCC(=O)c3ccc(F)cc3)ncnc2s1 +461333,Cc1nc2cc(NC(=O)CSc3ccc(F)cc3)ccc2s1,333.05261,[M+H]+,20.0,val,Cc1nc2cc(NC(=O)CSc3ccc(F)cc3)ccc2s1 +461334,Cc1nc2cc(NC(=O)CSc3ccc(F)cc3)ccc2s1,333.05261,[M+H]+,20.0,val,Cc1nc2cc(NC(=O)CSc3ccc(F)cc3)ccc2s1 +461335,Cc1nc2cc(NC(=O)CSc3ccc(F)cc3)ccc2s1,333.05261,[M+H]+,45.0,val,Cc1nc2cc(NC(=O)CSc3ccc(F)cc3)ccc2s1 +461336,Cc1nc2cc(NC(=O)CSc3ccc(F)cc3)ccc2s1,333.05261,[M+H]+,60.0,val,Cc1nc2cc(NC(=O)CSc3ccc(F)cc3)ccc2s1 +461337,Cc1nc2cc(NC(=O)CSc3ccc(F)cc3)ccc2s1,333.05261,[M+H]+,20.0,val,Cc1nc2cc(NC(=O)CSc3ccc(F)cc3)ccc2s1 +461338,Cc1nc2cc(NC(=O)CSc3ccc(F)cc3)ccc2s1,333.05261,[M+H]+,60.0,val,Cc1nc2cc(NC(=O)CSc3ccc(F)cc3)ccc2s1 +461339,Cc1nc2cc(NC(=O)CSc3ccc(F)cc3)ccc2s1,333.05261,[M+H]+,45.0,val,Cc1nc2cc(NC(=O)CSc3ccc(F)cc3)ccc2s1 +461340,Cc1nc2cc(NC(=O)CSc3ccc(F)cc3)ccc2s1,333.05261,[M+H]+,20.0,val,Cc1nc2cc(NC(=O)CSc3ccc(F)cc3)ccc2s1 +461341,Cn1nc2ccccc2c1-c1noc(-c2cc(=O)n(C)cc2)n1,308.1142,[M+H]+,20.0,val,Cn1nc2ccccc2c1-c1noc(-c2ccn(C)c(=O)c2)n1 +461342,Cn1nc2ccccc2c1-c1noc(-c2cc(=O)n(C)cc2)n1,308.1142,[M+H]+,20.0,val,Cn1nc2ccccc2c1-c1noc(-c2ccn(C)c(=O)c2)n1 +461343,Cn1nc2ccccc2c1-c1noc(-c2cc(=O)n(C)cc2)n1,308.1142,[M+H]+,60.0,val,Cn1nc2ccccc2c1-c1noc(-c2ccn(C)c(=O)c2)n1 +461344,Cn1nc2ccccc2c1-c1noc(-c2cc(=O)n(C)cc2)n1,308.1142,[M+H]+,20.0,val,Cn1nc2ccccc2c1-c1noc(-c2ccn(C)c(=O)c2)n1 +461345,Cn1nc2ccccc2c1-c1noc(-c2cc(=O)n(C)cc2)n1,308.1142,[M+H]+,45.0,val,Cn1nc2ccccc2c1-c1noc(-c2ccn(C)c(=O)c2)n1 +461346,Cc1nc(Cn2cccc2C(=O)Nc2cccc(C#N)c2)no1,306.09965,[M-H]-,20.0,val,Cc1nc(Cn2cccc2C(=O)Nc2cccc(C#N)c2)no1 +461347,Cc1nc(Cn2cccc2C(=O)Nc2cccc(C#N)c2)no1,306.09965,[M-H]-,20.0,val,Cc1nc(Cn2cccc2C(=O)Nc2cccc(C#N)c2)no1 +461348,Cc1nc(Cn2cccc2C(=O)Nc2cccc(C#N)c2)no1,306.09965,[M-H]-,60.0,val,Cc1nc(Cn2cccc2C(=O)Nc2cccc(C#N)c2)no1 +461349,Cc1nc(Cn2cccc2C(=O)Nc2cccc(C#N)c2)no1,306.09965,[M-H]-,30.0,val,Cc1nc(Cn2cccc2C(=O)Nc2cccc(C#N)c2)no1 +461350,Cc1nc(Cn2cccc2C(=O)Nc2cccc(C#N)c2)no1,306.09965,[M-H]-,20.0,val,Cc1nc(Cn2cccc2C(=O)Nc2cccc(C#N)c2)no1 +461351,Cc1nc(Cn2cccc2C(=O)Nc2cccc(C#N)c2)no1,306.09965,[M-H]-,60.0,val,Cc1nc(Cn2cccc2C(=O)Nc2cccc(C#N)c2)no1 +461352,Cc1nc(Cn2cccc2C(=O)Nc2cccc(C#N)c2)no1,306.09965,[M-H]-,30.0,val,Cc1nc(Cn2cccc2C(=O)Nc2cccc(C#N)c2)no1 +461353,Cc1nc(Cn2cccc2C(=O)Nc2cccc(C#N)c2)no1,306.09965,[M-H]-,20.0,val,Cc1nc(Cn2cccc2C(=O)Nc2cccc(C#N)c2)no1 +461354,Cc1nc(Cn2cccc2C(=O)Nc2cccc(C#N)c2)no1,306.09965,[M-H]-,20.0,val,Cc1nc(Cn2cccc2C(=O)Nc2cccc(C#N)c2)no1 +461355,Cc1nc(Cn2cccc2C(=O)Nc2cccc(C#N)c2)no1,306.09965,[M-H]-,20.0,val,Cc1nc(Cn2cccc2C(=O)Nc2cccc(C#N)c2)no1 +461356,Cc1nc(Cn2cccc2C(=O)Nc2cccc(C#N)c2)no1,306.09965,[M-H]-,60.0,val,Cc1nc(Cn2cccc2C(=O)Nc2cccc(C#N)c2)no1 +461357,Cc1nc(Cn2cccc2C(=O)Nc2cccc(C#N)c2)no1,306.09965,[M-H]-,30.0,val,Cc1nc(Cn2cccc2C(=O)Nc2cccc(C#N)c2)no1 +461358,Cc1nc(Cn2cccc2C(=O)Nc2cccc(C#N)c2)no1,306.09965,[M-H]-,20.0,val,Cc1nc(Cn2cccc2C(=O)Nc2cccc(C#N)c2)no1 +461359,Cc1nc(Cn2cccc2C(=O)Nc2cccc(C#N)c2)no1,306.09965,[M-H]-,20.0,val,Cc1nc(Cn2cccc2C(=O)Nc2cccc(C#N)c2)no1 +461360,Cc1nc(Cn2cccc2C(=O)Nc2cccc(C#N)c2)no1,306.09965,[M-H]-,30.0,val,Cc1nc(Cn2cccc2C(=O)Nc2cccc(C#N)c2)no1 +461361,Cc1nc(Cn2cccc2C(=O)Nc2cccc(C#N)c2)no1,306.09965,[M-H]-,60.0,val,Cc1nc(Cn2cccc2C(=O)Nc2cccc(C#N)c2)no1 +461362,Cc1nc(Cn2cccc2C(=O)Nc2cccc(C#N)c2)no1,342.07633,[M+Cl]-,20.0,val,Cc1nc(Cn2cccc2C(=O)Nc2cccc(C#N)c2)no1 +461363,Cc1nc(Cn2cccc2C(=O)Nc2cccc(C#N)c2)no1,342.07633,[M+Cl]-,20.0,val,Cc1nc(Cn2cccc2C(=O)Nc2cccc(C#N)c2)no1 +461364,Cc1nc(Cn2cccc2C(=O)Nc2cccc(C#N)c2)no1,342.07633,[M+Cl]-,60.0,val,Cc1nc(Cn2cccc2C(=O)Nc2cccc(C#N)c2)no1 +461365,Cc1nc(Cn2cccc2C(=O)Nc2cccc(C#N)c2)no1,342.07633,[M+Cl]-,20.0,val,Cc1nc(Cn2cccc2C(=O)Nc2cccc(C#N)c2)no1 +461366,Cn1nccc1C(=O)NCc1ccc(-c2nc(-c3cccs3)no2)s1,370.04379,[M-H]-,20.0,val,Cn1nccc1C(=O)NCc1ccc(-c2nc(-c3cccs3)no2)s1 +461367,Cn1nccc1C(=O)NCc1ccc(-c2nc(-c3cccs3)no2)s1,370.04379,[M-H]-,20.0,val,Cn1nccc1C(=O)NCc1ccc(-c2nc(-c3cccs3)no2)s1 +461368,Cn1nccc1C(=O)NCc1ccc(-c2nc(-c3cccs3)no2)s1,370.04379,[M-H]-,60.0,val,Cn1nccc1C(=O)NCc1ccc(-c2nc(-c3cccs3)no2)s1 +461369,Cn1nccc1C(=O)NCc1ccc(-c2nc(-c3cccs3)no2)s1,370.04379,[M-H]-,30.0,val,Cn1nccc1C(=O)NCc1ccc(-c2nc(-c3cccs3)no2)s1 +461370,Cn1nccc1C(=O)NCc1ccc(-c2nc(-c3cccs3)no2)s1,370.04379,[M-H]-,20.0,val,Cn1nccc1C(=O)NCc1ccc(-c2nc(-c3cccs3)no2)s1 +461371,Cn1nccc1C(=O)NCc1ccc(-c2nc(-c3cccs3)no2)s1,416.04927,[M+FA]-,20.0,val,Cn1nccc1C(=O)NCc1ccc(-c2nc(-c3cccs3)no2)s1 +461372,Cn1nccc1C(=O)NCc1ccc(-c2nc(-c3cccs3)no2)s1,416.04927,[M+FA]-,20.0,val,Cn1nccc1C(=O)NCc1ccc(-c2nc(-c3cccs3)no2)s1 +461373,Cn1nccc1C(=O)NCc1ccc(-c2nc(-c3cccs3)no2)s1,416.04927,[M+FA]-,60.0,val,Cn1nccc1C(=O)NCc1ccc(-c2nc(-c3cccs3)no2)s1 +461374,Cn1nccc1C(=O)NCc1ccc(-c2nc(-c3cccs3)no2)s1,416.04927,[M+FA]-,15.0,val,Cn1nccc1C(=O)NCc1ccc(-c2nc(-c3cccs3)no2)s1 +461375,Cn1nccc1C(=O)NCc1ccc(-c2nc(-c3cccs3)no2)s1,416.04927,[M+FA]-,20.0,val,Cn1nccc1C(=O)NCc1ccc(-c2nc(-c3cccs3)no2)s1 +461376,Cn1nccc1C(=O)NCc1ccc(-c2nc(-c3cccs3)no2)s1,372.05834,[M+H]+,20.0,val,Cn1nccc1C(=O)NCc1ccc(-c2nc(-c3cccs3)no2)s1 +461377,Cn1nccc1C(=O)NCc1ccc(-c2nc(-c3cccs3)no2)s1,372.05834,[M+H]+,20.0,val,Cn1nccc1C(=O)NCc1ccc(-c2nc(-c3cccs3)no2)s1 +461378,Cn1nccc1C(=O)NCc1ccc(-c2nc(-c3cccs3)no2)s1,372.05834,[M+H]+,60.0,val,Cn1nccc1C(=O)NCc1ccc(-c2nc(-c3cccs3)no2)s1 +461379,Cn1nccc1C(=O)NCc1ccc(-c2nc(-c3cccs3)no2)s1,372.05834,[M+H]+,15.0,val,Cn1nccc1C(=O)NCc1ccc(-c2nc(-c3cccs3)no2)s1 +461380,Cn1nccc1C(=O)NCc1ccc(-c2nc(-c3cccs3)no2)s1,372.05834,[M+H]+,20.0,val,Cn1nccc1C(=O)NCc1ccc(-c2nc(-c3cccs3)no2)s1 +461381,COC(=O)C1=C(c2ccccc2)c2ccccc2S(=O)(=O)N1,314.04925,[M-H]-,20.0,val,COC(=O)C1=C(c2ccccc2)c2ccccc2S(=O)(=O)N1 +461382,COC(=O)C1=C(c2ccccc2)c2ccccc2S(=O)(=O)N1,314.04925,[M-H]-,20.0,val,COC(=O)C1=C(c2ccccc2)c2ccccc2S(=O)(=O)N1 +461383,COC(=O)C1=C(c2ccccc2)c2ccccc2S(=O)(=O)N1,314.04925,[M-H]-,60.0,val,COC(=O)C1=C(c2ccccc2)c2ccccc2S(=O)(=O)N1 +461384,COC(=O)C1=C(c2ccccc2)c2ccccc2S(=O)(=O)N1,314.04925,[M-H]-,20.0,val,COC(=O)C1=C(c2ccccc2)c2ccccc2S(=O)(=O)N1 +461385,COC(=O)C1=C(c2ccccc2)c2ccccc2S(=O)(=O)N1,314.04925,[M-H]-,60.0,val,COC(=O)C1=C(c2ccccc2)c2ccccc2S(=O)(=O)N1 +461386,COC(=O)C1=C(c2ccccc2)c2ccccc2S(=O)(=O)N1,314.04925,[M-H]-,20.0,val,COC(=O)C1=C(c2ccccc2)c2ccccc2S(=O)(=O)N1 +461387,COc1c(OC)cc2c(Nc3cc(Br)c(O)cc3)ncnc2c1,374.01458,[M-H]-,20.0,val,COc1cc2ncnc(Nc3ccc(O)c(Br)c3)c2cc1OC +461388,COc1c(OC)cc2c(Nc3cc(Br)c(O)cc3)ncnc2c1,374.01458,[M-H]-,20.0,val,COc1cc2ncnc(Nc3ccc(O)c(Br)c3)c2cc1OC +461389,COc1c(OC)cc2c(Nc3cc(Br)c(O)cc3)ncnc2c1,374.01458,[M-H]-,60.0,val,COc1cc2ncnc(Nc3ccc(O)c(Br)c3)c2cc1OC +461390,COc1c(OC)cc2c(Nc3cc(Br)c(O)cc3)ncnc2c1,374.01458,[M-H]-,30.0,val,COc1cc2ncnc(Nc3ccc(O)c(Br)c3)c2cc1OC +461391,COc1c(OC)cc2c(Nc3cc(Br)c(O)cc3)ncnc2c1,374.01458,[M-H]-,20.0,val,COc1cc2ncnc(Nc3ccc(O)c(Br)c3)c2cc1OC +461392,COc1c(OC)cc2c(Nc3cc(Br)c(O)cc3)ncnc2c1,374.01458,[M-H]-,45.0,val,COc1cc2ncnc(Nc3ccc(O)c(Br)c3)c2cc1OC +461393,COc1c(OC)cc2c(Nc3cc(Br)c(O)cc3)ncnc2c1,374.01458,[M-H]-,60.0,val,COc1cc2ncnc(Nc3ccc(O)c(Br)c3)c2cc1OC +461394,COc1c(OC)cc2c(Nc3cc(Br)c(O)cc3)ncnc2c1,374.01458,[M-H]-,20.0,val,COc1cc2ncnc(Nc3ccc(O)c(Br)c3)c2cc1OC +461395,COc1c(OC)cc2c(Nc3cc(Br)c(O)cc3)ncnc2c1,409.99125,[M+Cl]-,20.0,val,COc1cc2ncnc(Nc3ccc(O)c(Br)c3)c2cc1OC +461396,COc1c(OC)cc2c(Nc3cc(Br)c(O)cc3)ncnc2c1,409.99125,[M+Cl]-,20.0,val,COc1cc2ncnc(Nc3ccc(O)c(Br)c3)c2cc1OC +461397,COc1c(OC)cc2c(Nc3cc(Br)c(O)cc3)ncnc2c1,376.02913,[M+H]+,20.0,val,COc1cc2ncnc(Nc3ccc(O)c(Br)c3)c2cc1OC +461398,COc1c(OC)cc2c(Nc3cc(Br)c(O)cc3)ncnc2c1,376.02913,[M+H]+,20.0,val,COc1cc2ncnc(Nc3ccc(O)c(Br)c3)c2cc1OC +461399,COc1c(OC)cc2c(Nc3cc(Br)c(O)cc3)ncnc2c1,376.02913,[M+H]+,60.0,val,COc1cc2ncnc(Nc3ccc(O)c(Br)c3)c2cc1OC +461400,COc1c(OC)cc2c(Nc3cc(Br)c(O)cc3)ncnc2c1,376.02913,[M+H]+,20.0,val,COc1cc2ncnc(Nc3ccc(O)c(Br)c3)c2cc1OC +461401,COc1c(OC)cc2c(Nc3cc(Br)c(O)cc3)ncnc2c1,376.02913,[M+H]+,60.0,val,COc1cc2ncnc(Nc3ccc(O)c(Br)c3)c2cc1OC +461402,COc1c(OC)cc2c(Nc3cc(Br)c(O)cc3)ncnc2c1,376.02913,[M+H]+,20.0,val,COc1cc2ncnc(Nc3ccc(O)c(Br)c3)c2cc1OC +461403,NS(=O)(=O)c1c(Cl)cc(Cl)c(C(=O)OCCNC(=O)c2ccccc2)c1,414.99277,[M-H]-,20.0,val,NS(=O)(=O)c1cc(C(=O)OCCNC(=O)c2ccccc2)c(Cl)cc1Cl +461404,NS(=O)(=O)c1c(Cl)cc(Cl)c(C(=O)OCCNC(=O)c2ccccc2)c1,414.99277,[M-H]-,20.0,val,NS(=O)(=O)c1cc(C(=O)OCCNC(=O)c2ccccc2)c(Cl)cc1Cl +461405,NS(=O)(=O)c1c(Cl)cc(Cl)c(C(=O)OCCNC(=O)c2ccccc2)c1,414.99277,[M-H]-,60.0,val,NS(=O)(=O)c1cc(C(=O)OCCNC(=O)c2ccccc2)c(Cl)cc1Cl +461406,NS(=O)(=O)c1c(Cl)cc(Cl)c(C(=O)OCCNC(=O)c2ccccc2)c1,414.99277,[M-H]-,15.0,val,NS(=O)(=O)c1cc(C(=O)OCCNC(=O)c2ccccc2)c(Cl)cc1Cl +461407,NS(=O)(=O)c1c(Cl)cc(Cl)c(C(=O)OCCNC(=O)c2ccccc2)c1,414.99277,[M-H]-,20.0,val,NS(=O)(=O)c1cc(C(=O)OCCNC(=O)c2ccccc2)c(Cl)cc1Cl +461408,NS(=O)(=O)c1c(Cl)cc(Cl)c(C(=O)OCCNC(=O)c2ccccc2)c1,450.96945,[M+Cl]-,20.0,val,NS(=O)(=O)c1cc(C(=O)OCCNC(=O)c2ccccc2)c(Cl)cc1Cl +461409,NS(=O)(=O)c1c(Cl)cc(Cl)c(C(=O)OCCNC(=O)c2ccccc2)c1,450.96945,[M+Cl]-,20.0,val,NS(=O)(=O)c1cc(C(=O)OCCNC(=O)c2ccccc2)c(Cl)cc1Cl +461410,NS(=O)(=O)c1c(Cl)cc(Cl)c(C(=O)OCCNC(=O)c2ccccc2)c1,417.00732,[M+H]+,20.0,val,NS(=O)(=O)c1cc(C(=O)OCCNC(=O)c2ccccc2)c(Cl)cc1Cl +461411,NS(=O)(=O)c1c(Cl)cc(Cl)c(C(=O)OCCNC(=O)c2ccccc2)c1,417.00732,[M+H]+,20.0,val,NS(=O)(=O)c1cc(C(=O)OCCNC(=O)c2ccccc2)c(Cl)cc1Cl +461412,NS(=O)(=O)c1c(Cl)cc(Cl)c(C(=O)OCCNC(=O)c2ccccc2)c1,417.00732,[M+H]+,60.0,val,NS(=O)(=O)c1cc(C(=O)OCCNC(=O)c2ccccc2)c(Cl)cc1Cl +461413,NS(=O)(=O)c1c(Cl)cc(Cl)c(C(=O)OCCNC(=O)c2ccccc2)c1,417.00732,[M+H]+,15.0,val,NS(=O)(=O)c1cc(C(=O)OCCNC(=O)c2ccccc2)c(Cl)cc1Cl +461414,NS(=O)(=O)c1c(Cl)cc(Cl)c(C(=O)OCCNC(=O)c2ccccc2)c1,417.00732,[M+H]+,20.0,val,NS(=O)(=O)c1cc(C(=O)OCCNC(=O)c2ccccc2)c(Cl)cc1Cl +461415,Cn1cc(C(=O)NCCc2nc(-c3ccc(Cl)cc3)no2)c(C(F)F)n1,380.07313,[M-H]-,20.0,val,Cn1cc(C(=O)NCCc2nc(-c3ccc(Cl)cc3)no2)c(C(F)F)n1 +461416,Cn1cc(C(=O)NCCc2nc(-c3ccc(Cl)cc3)no2)c(C(F)F)n1,380.07313,[M-H]-,20.0,val,Cn1cc(C(=O)NCCc2nc(-c3ccc(Cl)cc3)no2)c(C(F)F)n1 +461417,Cn1cc(C(=O)NCCc2nc(-c3ccc(Cl)cc3)no2)c(C(F)F)n1,380.07313,[M-H]-,60.0,val,Cn1cc(C(=O)NCCc2nc(-c3ccc(Cl)cc3)no2)c(C(F)F)n1 +461418,Cn1cc(C(=O)NCCc2nc(-c3ccc(Cl)cc3)no2)c(C(F)F)n1,380.07313,[M-H]-,15.0,val,Cn1cc(C(=O)NCCc2nc(-c3ccc(Cl)cc3)no2)c(C(F)F)n1 +461419,Cn1cc(C(=O)NCCc2nc(-c3ccc(Cl)cc3)no2)c(C(F)F)n1,380.07313,[M-H]-,20.0,val,Cn1cc(C(=O)NCCc2nc(-c3ccc(Cl)cc3)no2)c(C(F)F)n1 +461420,Cn1cc(C(=O)NCCc2nc(-c3ccc(Cl)cc3)no2)c(C(F)F)n1,416.04981,[M+Cl]-,15.0,val,Cn1cc(C(=O)NCCc2nc(-c3ccc(Cl)cc3)no2)c(C(F)F)n1 +461421,Cn1cc(C(=O)NCCc2nc(-c3ccc(Cl)cc3)no2)c(C(F)F)n1,416.04981,[M+Cl]-,20.0,val,Cn1cc(C(=O)NCCc2nc(-c3ccc(Cl)cc3)no2)c(C(F)F)n1 +461422,Cn1cc(C(=O)NCCc2nc(-c3ccc(Cl)cc3)no2)c(C(F)F)n1,416.04981,[M+Cl]-,60.0,val,Cn1cc(C(=O)NCCc2nc(-c3ccc(Cl)cc3)no2)c(C(F)F)n1 +461423,Cn1cc(C(=O)NCCc2nc(-c3ccc(Cl)cc3)no2)c(C(F)F)n1,416.04981,[M+Cl]-,15.0,val,Cn1cc(C(=O)NCCc2nc(-c3ccc(Cl)cc3)no2)c(C(F)F)n1 +461424,Cn1cc(C(=O)NCCc2nc(-c3ccc(Cl)cc3)no2)c(C(F)F)n1,426.07861,[M+FA]-,20.0,val,Cn1cc(C(=O)NCCc2nc(-c3ccc(Cl)cc3)no2)c(C(F)F)n1 +461425,Cn1cc(C(=O)NCCc2nc(-c3ccc(Cl)cc3)no2)c(C(F)F)n1,426.07861,[M+FA]-,20.0,val,Cn1cc(C(=O)NCCc2nc(-c3ccc(Cl)cc3)no2)c(C(F)F)n1 +461426,Cn1cc(C(=O)NCCc2nc(-c3ccc(Cl)cc3)no2)c(C(F)F)n1,426.07861,[M+FA]-,60.0,val,Cn1cc(C(=O)NCCc2nc(-c3ccc(Cl)cc3)no2)c(C(F)F)n1 +461427,Cn1cc(C(=O)NCCc2nc(-c3ccc(Cl)cc3)no2)c(C(F)F)n1,426.07861,[M+FA]-,15.0,val,Cn1cc(C(=O)NCCc2nc(-c3ccc(Cl)cc3)no2)c(C(F)F)n1 +461428,Cn1cc(C(=O)NCCc2nc(-c3ccc(Cl)cc3)no2)c(C(F)F)n1,426.07861,[M+FA]-,20.0,val,Cn1cc(C(=O)NCCc2nc(-c3ccc(Cl)cc3)no2)c(C(F)F)n1 +461429,Cn1cc(C(=O)NCCc2nc(-c3ccc(Cl)cc3)no2)c(C(F)F)n1,426.07861,[M+FA]-,60.0,val,Cn1cc(C(=O)NCCc2nc(-c3ccc(Cl)cc3)no2)c(C(F)F)n1 +461430,Cn1cc(C(=O)NCCc2nc(-c3ccc(Cl)cc3)no2)c(C(F)F)n1,426.07861,[M+FA]-,15.0,val,Cn1cc(C(=O)NCCc2nc(-c3ccc(Cl)cc3)no2)c(C(F)F)n1 +461431,Cn1cc(C(=O)NCCc2nc(-c3ccc(Cl)cc3)no2)c(C(F)F)n1,426.07861,[M+FA]-,20.0,val,Cn1cc(C(=O)NCCc2nc(-c3ccc(Cl)cc3)no2)c(C(F)F)n1 +461432,Cn1cc(C(=O)NCCc2nc(-c3ccc(Cl)cc3)no2)c(C(F)F)n1,382.08768,[M+H]+,20.0,val,Cn1cc(C(=O)NCCc2nc(-c3ccc(Cl)cc3)no2)c(C(F)F)n1 +461433,Cn1cc(C(=O)NCCc2nc(-c3ccc(Cl)cc3)no2)c(C(F)F)n1,382.08768,[M+H]+,20.0,val,Cn1cc(C(=O)NCCc2nc(-c3ccc(Cl)cc3)no2)c(C(F)F)n1 +461434,Cn1cc(C(=O)NCCc2nc(-c3ccc(Cl)cc3)no2)c(C(F)F)n1,382.08768,[M+H]+,60.0,val,Cn1cc(C(=O)NCCc2nc(-c3ccc(Cl)cc3)no2)c(C(F)F)n1 +461435,Cn1cc(C(=O)NCCc2nc(-c3ccc(Cl)cc3)no2)c(C(F)F)n1,382.08768,[M+H]+,30.0,val,Cn1cc(C(=O)NCCc2nc(-c3ccc(Cl)cc3)no2)c(C(F)F)n1 +461436,Cn1cc(C(=O)NCCc2nc(-c3ccc(Cl)cc3)no2)c(C(F)F)n1,382.08768,[M+H]+,20.0,val,Cn1cc(C(=O)NCCc2nc(-c3ccc(Cl)cc3)no2)c(C(F)F)n1 +461437,Cc1c(-n2c(=O)[nH]c(=O)c3cc(F)c(Cl)nc32)c(C(C)C)ncc1,347.07166,[M-H]-,20.0,val,Cc1ccnc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(F)c(Cl)nc21 +461438,Cc1c(-n2c(=O)[nH]c(=O)c3cc(F)c(Cl)nc32)c(C(C)C)ncc1,347.07166,[M-H]-,20.0,val,Cc1ccnc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(F)c(Cl)nc21 +461439,Cc1c(-n2c(=O)[nH]c(=O)c3cc(F)c(Cl)nc32)c(C(C)C)ncc1,347.07166,[M-H]-,60.0,val,Cc1ccnc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(F)c(Cl)nc21 +461440,Cc1c(-n2c(=O)[nH]c(=O)c3cc(F)c(Cl)nc32)c(C(C)C)ncc1,347.07166,[M-H]-,20.0,val,Cc1ccnc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(F)c(Cl)nc21 +461441,Cc1c(-n2c(=O)[nH]c(=O)c3cc(F)c(Cl)nc32)c(C(C)C)ncc1,347.07166,[M-H]-,45.0,val,Cc1ccnc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(F)c(Cl)nc21 +461442,Cc1c(-n2c(=O)[nH]c(=O)c3cc(F)c(Cl)nc32)c(C(C)C)ncc1,347.07166,[M-H]-,60.0,val,Cc1ccnc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(F)c(Cl)nc21 +461443,Cc1c(-n2c(=O)[nH]c(=O)c3cc(F)c(Cl)nc32)c(C(C)C)ncc1,347.07166,[M-H]-,20.0,val,Cc1ccnc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(F)c(Cl)nc21 +461444,Cc1c(-n2c(=O)[nH]c(=O)c3cc(F)c(Cl)nc32)c(C(C)C)ncc1,347.07166,[M-H]-,45.0,val,Cc1ccnc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(F)c(Cl)nc21 +461445,Cc1c(-n2c(=O)[nH]c(=O)c3cc(F)c(Cl)nc32)c(C(C)C)ncc1,349.08621,[M+H]+,20.0,val,Cc1ccnc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(F)c(Cl)nc21 +461446,Cc1c(-n2c(=O)[nH]c(=O)c3cc(F)c(Cl)nc32)c(C(C)C)ncc1,349.08621,[M+H]+,20.0,val,Cc1ccnc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(F)c(Cl)nc21 +461447,Cc1c(-n2c(=O)[nH]c(=O)c3cc(F)c(Cl)nc32)c(C(C)C)ncc1,349.08621,[M+H]+,60.0,val,Cc1ccnc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(F)c(Cl)nc21 +461448,Cc1c(-n2c(=O)[nH]c(=O)c3cc(F)c(Cl)nc32)c(C(C)C)ncc1,349.08621,[M+H]+,20.0,val,Cc1ccnc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(F)c(Cl)nc21 +461449,Cc1c(-n2c(=O)[nH]c(=O)c3cc(F)c(Cl)nc32)c(C(C)C)ncc1,349.08621,[M+H]+,45.0,val,Cc1ccnc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(F)c(Cl)nc21 +461450,Cc1ccnc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(F)c(Cl)nc21,347.07166,[M-H]-,45.0,val,Cc1ccnc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(F)c(Cl)nc21 +461451,Cc1ccnc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(F)c(Cl)nc21,347.07166,[M-H]-,45.0,val,Cc1ccnc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(F)c(Cl)nc21 +461452,Cc1ccnc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(F)c(Cl)nc21,347.07166,[M-H]-,45.0,val,Cc1ccnc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(F)c(Cl)nc21 +461453,Cc1ccnc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(F)c(Cl)nc21,347.07166,[M-H]-,20.0,val,Cc1ccnc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(F)c(Cl)nc21 +461454,Cc1ccnc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(F)c(Cl)nc21,347.07166,[M-H]-,60.0,val,Cc1ccnc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(F)c(Cl)nc21 +461455,Cc1ccnc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(F)c(Cl)nc21,349.08621,[M+H]+,20.0,val,Cc1ccnc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(F)c(Cl)nc21 +461456,Cc1ccnc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(F)c(Cl)nc21,349.08621,[M+H]+,20.0,val,Cc1ccnc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(F)c(Cl)nc21 +461457,Cc1ccnc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(F)c(Cl)nc21,349.08621,[M+H]+,45.0,val,Cc1ccnc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(F)c(Cl)nc21 +461458,Cc1ccnc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(F)c(Cl)nc21,349.08621,[M+H]+,60.0,val,Cc1ccnc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(F)c(Cl)nc21 +461459,Cc1ccnc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(F)c(Cl)nc21,349.08621,[M+H]+,20.0,val,Cc1ccnc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(F)c(Cl)nc21 +461460,Cc1ccnc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(F)c(Cl)nc21,349.08621,[M+H]+,60.0,val,Cc1ccnc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(F)c(Cl)nc21 +461461,Cc1cc(C2CCCN2c2nc3cc(F)c(F)cc3nc2)no1,317.12084,[M+H]+,20.0,val,Cc1cc(C2CCCN2c2cnc3cc(F)c(F)cc3n2)no1 +461462,Cc1cc(C2CCCN2c2nc3cc(F)c(F)cc3nc2)no1,317.12084,[M+H]+,20.0,val,Cc1cc(C2CCCN2c2cnc3cc(F)c(F)cc3n2)no1 +461463,Cc1cc(C2CCCN2c2nc3cc(F)c(F)cc3nc2)no1,317.12084,[M+H]+,60.0,val,Cc1cc(C2CCCN2c2cnc3cc(F)c(F)cc3n2)no1 +461464,Cc1cc(C2CCCN2c2nc3cc(F)c(F)cc3nc2)no1,317.12084,[M+H]+,30.0,val,Cc1cc(C2CCCN2c2cnc3cc(F)c(F)cc3n2)no1 +461465,Cc1cc(C2CCCN2c2nc3cc(F)c(F)cc3nc2)no1,317.12084,[M+H]+,20.0,val,Cc1cc(C2CCCN2c2cnc3cc(F)c(F)cc3n2)no1 +461466,Cc1cc(C2CCCN2c2nc3cc(F)c(F)cc3nc2)no1,317.12084,[M+H]+,60.0,val,Cc1cc(C2CCCN2c2cnc3cc(F)c(F)cc3n2)no1 +461467,Cc1cc(C2CCCN2c2nc3cc(F)c(F)cc3nc2)no1,317.12084,[M+H]+,30.0,val,Cc1cc(C2CCCN2c2cnc3cc(F)c(F)cc3n2)no1 +461468,Cc1cc(C2CCCN2c2nc3cc(F)c(F)cc3nc2)no1,317.12084,[M+H]+,20.0,val,Cc1cc(C2CCCN2c2cnc3cc(F)c(F)cc3n2)no1 +461469,Cn1nc(-c2cccs2)cc1CNS(=O)(=O)c1ccc(OC(F)(F)F)cc1,416.03559,[M-H]-,20.0,val,Cn1nc(-c2cccs2)cc1CNS(=O)(=O)c1ccc(OC(F)(F)F)cc1 +461470,Cn1nc(-c2cccs2)cc1CNS(=O)(=O)c1ccc(OC(F)(F)F)cc1,416.03559,[M-H]-,20.0,val,Cn1nc(-c2cccs2)cc1CNS(=O)(=O)c1ccc(OC(F)(F)F)cc1 +461471,Cn1nc(-c2cccs2)cc1CNS(=O)(=O)c1ccc(OC(F)(F)F)cc1,416.03559,[M-H]-,45.0,val,Cn1nc(-c2cccs2)cc1CNS(=O)(=O)c1ccc(OC(F)(F)F)cc1 +461472,Cn1nc(-c2cccs2)cc1CNS(=O)(=O)c1ccc(OC(F)(F)F)cc1,416.03559,[M-H]-,60.0,val,Cn1nc(-c2cccs2)cc1CNS(=O)(=O)c1ccc(OC(F)(F)F)cc1 +461473,Cn1nc(-c2cccs2)cc1CNS(=O)(=O)c1ccc(OC(F)(F)F)cc1,416.03559,[M-H]-,20.0,val,Cn1nc(-c2cccs2)cc1CNS(=O)(=O)c1ccc(OC(F)(F)F)cc1 +461474,Cn1nc(-c2cccs2)cc1CNS(=O)(=O)c1ccc(OC(F)(F)F)cc1,416.03559,[M-H]-,45.0,val,Cn1nc(-c2cccs2)cc1CNS(=O)(=O)c1ccc(OC(F)(F)F)cc1 +461475,Cn1nc(-c2cccs2)cc1CNS(=O)(=O)c1ccc(OC(F)(F)F)cc1,416.03559,[M-H]-,60.0,val,Cn1nc(-c2cccs2)cc1CNS(=O)(=O)c1ccc(OC(F)(F)F)cc1 +461476,Cn1nc(-c2cccs2)cc1CNS(=O)(=O)c1ccc(OC(F)(F)F)cc1,416.03559,[M-H]-,20.0,val,Cn1nc(-c2cccs2)cc1CNS(=O)(=O)c1ccc(OC(F)(F)F)cc1 +461477,Cn1nc(-c2cccs2)cc1CNS(=O)(=O)c1ccc(OC(F)(F)F)cc1,452.01227,[M+Cl]-,15.0,val,Cn1nc(-c2cccs2)cc1CNS(=O)(=O)c1ccc(OC(F)(F)F)cc1 +461478,Cn1nc(-c2cccs2)cc1CNS(=O)(=O)c1ccc(OC(F)(F)F)cc1,452.01227,[M+Cl]-,15.0,val,Cn1nc(-c2cccs2)cc1CNS(=O)(=O)c1ccc(OC(F)(F)F)cc1 +461479,Cn1nc(-c2cccs2)cc1CNS(=O)(=O)c1ccc(OC(F)(F)F)cc1,452.01227,[M+Cl]-,60.0,val,Cn1nc(-c2cccs2)cc1CNS(=O)(=O)c1ccc(OC(F)(F)F)cc1 +461480,Cn1nc(-c2cccs2)cc1CNS(=O)(=O)c1ccc(OC(F)(F)F)cc1,452.01227,[M+Cl]-,15.0,val,Cn1nc(-c2cccs2)cc1CNS(=O)(=O)c1ccc(OC(F)(F)F)cc1 +461481,Cn1nc(-c2cccs2)cc1CNS(=O)(=O)c1ccc(OC(F)(F)F)cc1,418.05014,[M+H]+,20.0,val,Cn1nc(-c2cccs2)cc1CNS(=O)(=O)c1ccc(OC(F)(F)F)cc1 +461482,Cn1nc(-c2cccs2)cc1CNS(=O)(=O)c1ccc(OC(F)(F)F)cc1,418.05014,[M+H]+,20.0,val,Cn1nc(-c2cccs2)cc1CNS(=O)(=O)c1ccc(OC(F)(F)F)cc1 +461483,Cn1nc(-c2cccs2)cc1CNS(=O)(=O)c1ccc(OC(F)(F)F)cc1,418.05014,[M+H]+,45.0,val,Cn1nc(-c2cccs2)cc1CNS(=O)(=O)c1ccc(OC(F)(F)F)cc1 +461484,Cn1nc(-c2cccs2)cc1CNS(=O)(=O)c1ccc(OC(F)(F)F)cc1,418.05014,[M+H]+,60.0,val,Cn1nc(-c2cccs2)cc1CNS(=O)(=O)c1ccc(OC(F)(F)F)cc1 +461485,Cn1nc(-c2cccs2)cc1CNS(=O)(=O)c1ccc(OC(F)(F)F)cc1,418.05014,[M+H]+,20.0,val,Cn1nc(-c2cccs2)cc1CNS(=O)(=O)c1ccc(OC(F)(F)F)cc1 +461486,FC(F)(F)c1ccccc1CNCc1ccc2c(c1)OCO2,310.10494,[M+H]+,20.0,val,FC(F)(F)c1ccccc1CNCc1ccc2c(c1)OCO2 +461487,FC(F)(F)c1ccccc1CNCc1ccc2c(c1)OCO2,310.10494,[M+H]+,20.0,val,FC(F)(F)c1ccccc1CNCc1ccc2c(c1)OCO2 +461488,FC(F)(F)c1ccccc1CNCc1ccc2c(c1)OCO2,310.10494,[M+H]+,45.0,val,FC(F)(F)c1ccccc1CNCc1ccc2c(c1)OCO2 +461489,FC(F)(F)c1ccccc1CNCc1ccc2c(c1)OCO2,310.10494,[M+H]+,60.0,val,FC(F)(F)c1ccccc1CNCc1ccc2c(c1)OCO2 +461490,FC(F)(F)c1ccccc1CNCc1ccc2c(c1)OCO2,310.10494,[M+H]+,20.0,val,FC(F)(F)c1ccccc1CNCc1ccc2c(c1)OCO2 +461491,FC(F)(F)c1ccccc1CNCc1ccc2c(c1)OCO2,310.10494,[M+H]+,20.0,val,FC(F)(F)c1ccccc1CNCc1ccc2c(c1)OCO2 +461492,FC(F)(F)c1ccccc1CNCc1ccc2c(c1)OCO2,310.10494,[M+H]+,20.0,val,FC(F)(F)c1ccccc1CNCc1ccc2c(c1)OCO2 +461493,FC(F)(F)c1ccccc1CNCc1ccc2c(c1)OCO2,310.10494,[M+H]+,60.0,val,FC(F)(F)c1ccccc1CNCc1ccc2c(c1)OCO2 +461494,FC(F)(F)c1ccccc1CNCc1ccc2c(c1)OCO2,310.10494,[M+H]+,15.0,val,FC(F)(F)c1ccccc1CNCc1ccc2c(c1)OCO2 +461495,FC(F)(F)c1ccccc1CNCc1ccc2c(c1)OCO2,310.10494,[M+H]+,20.0,val,FC(F)(F)c1ccccc1CNCc1ccc2c(c1)OCO2 +461496,COC(=O)CN1C(=O)N(c2cc(F)c(C)cc2)c2c(cccn2)S1(=O)=O,380.0711,[M+H]+,20.0,val,COC(=O)CN1C(=O)N(c2ccc(C)c(F)c2)c2ncccc2S1(=O)=O +461497,COC(=O)CN1C(=O)N(c2cc(F)c(C)cc2)c2c(cccn2)S1(=O)=O,380.0711,[M+H]+,20.0,val,COC(=O)CN1C(=O)N(c2ccc(C)c(F)c2)c2ncccc2S1(=O)=O +461498,COC(=O)CN1C(=O)N(c2cc(F)c(C)cc2)c2c(cccn2)S1(=O)=O,380.0711,[M+H]+,60.0,val,COC(=O)CN1C(=O)N(c2ccc(C)c(F)c2)c2ncccc2S1(=O)=O +461499,COC(=O)CN1C(=O)N(c2cc(F)c(C)cc2)c2c(cccn2)S1(=O)=O,380.0711,[M+H]+,30.0,val,COC(=O)CN1C(=O)N(c2ccc(C)c(F)c2)c2ncccc2S1(=O)=O +461500,COC(=O)CN1C(=O)N(c2cc(F)c(C)cc2)c2c(cccn2)S1(=O)=O,380.0711,[M+H]+,20.0,val,COC(=O)CN1C(=O)N(c2ccc(C)c(F)c2)c2ncccc2S1(=O)=O +461501,COc1ccc(-c2nc(Cc3ccccc3)no2)cc1,267.1128,[M+H]+,20.0,val,COc1ccc(-c2nc(Cc3ccccc3)no2)cc1 +461502,COc1ccc(-c2nc(Cc3ccccc3)no2)cc1,267.1128,[M+H]+,20.0,val,COc1ccc(-c2nc(Cc3ccccc3)no2)cc1 +461503,COc1ccc(-c2nc(Cc3ccccc3)no2)cc1,267.1128,[M+H]+,60.0,val,COc1ccc(-c2nc(Cc3ccccc3)no2)cc1 +461504,COc1ccc(-c2nc(Cc3ccccc3)no2)cc1,267.1128,[M+H]+,30.0,val,COc1ccc(-c2nc(Cc3ccccc3)no2)cc1 +461505,COc1ccc(-c2nc(Cc3ccccc3)no2)cc1,267.1128,[M+H]+,20.0,val,COc1ccc(-c2nc(Cc3ccccc3)no2)cc1 +461506,COc1ccc(-c2nc(Cc3ccccc3)no2)cc1,267.1128,[M+H]+,60.0,val,COc1ccc(-c2nc(Cc3ccccc3)no2)cc1 +461507,COc1ccc(-c2nc(Cc3ccccc3)no2)cc1,267.1128,[M+H]+,30.0,val,COc1ccc(-c2nc(Cc3ccccc3)no2)cc1 +461508,COc1ccc(-c2nc(Cc3ccccc3)no2)cc1,267.1128,[M+H]+,20.0,val,COc1ccc(-c2nc(Cc3ccccc3)no2)cc1 +461509,Cc1c2oc(C(=O)NCc3cnccc3)cc2ccc1,267.1128,[M+H]+,20.0,val,Cc1cccc2cc(C(=O)NCc3cccnc3)oc12 +461510,Cc1c2oc(C(=O)NCc3cnccc3)cc2ccc1,267.1128,[M+H]+,20.0,val,Cc1cccc2cc(C(=O)NCc3cccnc3)oc12 +461511,Cc1c2oc(C(=O)NCc3cnccc3)cc2ccc1,267.1128,[M+H]+,60.0,val,Cc1cccc2cc(C(=O)NCc3cccnc3)oc12 +461512,Cc1c2oc(C(=O)NCc3cnccc3)cc2ccc1,267.1128,[M+H]+,15.0,val,Cc1cccc2cc(C(=O)NCc3cccnc3)oc12 +461513,Cc1c2oc(C(=O)NCc3cnccc3)cc2ccc1,267.1128,[M+H]+,20.0,val,Cc1cccc2cc(C(=O)NCc3cccnc3)oc12 +461514,Cc1c2oc(C(=O)NCc3cnccc3)cc2ccc1,267.1128,[M+H]+,45.0,val,Cc1cccc2cc(C(=O)NCc3cccnc3)oc12 +461515,Cc1c2oc(C(=O)NCc3cnccc3)cc2ccc1,267.1128,[M+H]+,60.0,val,Cc1cccc2cc(C(=O)NCc3cccnc3)oc12 +461516,Cc1c2oc(C(=O)NCc3cnccc3)cc2ccc1,267.1128,[M+H]+,20.0,val,Cc1cccc2cc(C(=O)NCc3cccnc3)oc12 +461517,O=C(CN1Cc2ccccc2C1=O)Nc1ccccc1,267.1128,[M+H]+,20.0,val,O=C(CN1Cc2ccccc2C1=O)Nc1ccccc1 +461518,O=C(CN1Cc2ccccc2C1=O)Nc1ccccc1,267.1128,[M+H]+,20.0,val,O=C(CN1Cc2ccccc2C1=O)Nc1ccccc1 +461519,O=C(CN1Cc2ccccc2C1=O)Nc1ccccc1,267.1128,[M+H]+,60.0,val,O=C(CN1Cc2ccccc2C1=O)Nc1ccccc1 +461520,O=C(CN1Cc2ccccc2C1=O)Nc1ccccc1,267.1128,[M+H]+,15.0,val,O=C(CN1Cc2ccccc2C1=O)Nc1ccccc1 +461521,O=C(CN1Cc2ccccc2C1=O)Nc1ccccc1,267.1128,[M+H]+,20.0,val,O=C(CN1Cc2ccccc2C1=O)Nc1ccccc1 +461522,Cc1cc2ncc(-c3cc(O)c(O)cc3)nc2cc1C,265.09825,[M-H]-,20.0,val,Cc1cc2ncc(-c3ccc(O)c(O)c3)nc2cc1C +461523,Cc1cc2ncc(-c3cc(O)c(O)cc3)nc2cc1C,265.09825,[M-H]-,20.0,val,Cc1cc2ncc(-c3ccc(O)c(O)c3)nc2cc1C +461524,Cc1cc2ncc(-c3cc(O)c(O)cc3)nc2cc1C,265.09825,[M-H]-,60.0,val,Cc1cc2ncc(-c3ccc(O)c(O)c3)nc2cc1C +461525,Cc1cc2ncc(-c3cc(O)c(O)cc3)nc2cc1C,265.09825,[M-H]-,20.0,val,Cc1cc2ncc(-c3ccc(O)c(O)c3)nc2cc1C +461526,Cc1cc2ncc(-c3cc(O)c(O)cc3)nc2cc1C,265.09825,[M-H]-,60.0,val,Cc1cc2ncc(-c3ccc(O)c(O)c3)nc2cc1C +461527,Cc1cc2ncc(-c3cc(O)c(O)cc3)nc2cc1C,265.09825,[M-H]-,20.0,val,Cc1cc2ncc(-c3ccc(O)c(O)c3)nc2cc1C +461528,COc1c(OC)cc2nc(-c3ccccc3)cnc2c1,267.1128,[M+H]+,20.0,val,COc1cc2ncc(-c3ccccc3)nc2cc1OC +461529,COc1c(OC)cc2nc(-c3ccccc3)cnc2c1,267.1128,[M+H]+,20.0,val,COc1cc2ncc(-c3ccccc3)nc2cc1OC +461530,COc1c(OC)cc2nc(-c3ccccc3)cnc2c1,267.1128,[M+H]+,60.0,val,COc1cc2ncc(-c3ccccc3)nc2cc1OC +461531,COc1c(OC)cc2nc(-c3ccccc3)cnc2c1,267.1128,[M+H]+,20.0,val,COc1cc2ncc(-c3ccccc3)nc2cc1OC +461532,COc1c(OC)cc2nc(-c3ccccc3)cnc2c1,267.1128,[M+H]+,45.0,val,COc1cc2ncc(-c3ccccc3)nc2cc1OC +461533,COc1c(OC)cc2nc(-c3ccccc3)cnc2c1,267.1128,[M+H]+,60.0,val,COc1cc2ncc(-c3ccccc3)nc2cc1OC +461534,COc1c(OC)cc2nc(-c3ccccc3)cnc2c1,267.1128,[M+H]+,20.0,val,COc1cc2ncc(-c3ccccc3)nc2cc1OC +461535,COc1c(OC)cc(/C=C(/C#N)c2cnccc2)cc1,267.1128,[M+H]+,20.0,val,COc1ccc(/C=C(/C#N)c2cccnc2)cc1OC +461536,COc1c(OC)cc(/C=C(/C#N)c2cnccc2)cc1,267.1128,[M+H]+,20.0,val,COc1ccc(/C=C(/C#N)c2cccnc2)cc1OC +461537,COc1c(OC)cc(/C=C(/C#N)c2cnccc2)cc1,267.1128,[M+H]+,60.0,val,COc1ccc(/C=C(/C#N)c2cccnc2)cc1OC +461538,COc1c(OC)cc(/C=C(/C#N)c2cnccc2)cc1,267.1128,[M+H]+,20.0,val,COc1ccc(/C=C(/C#N)c2cccnc2)cc1OC +461539,COc1c(OC)cc(/C=C(/C#N)c2cnccc2)cc1,267.1128,[M+H]+,45.0,val,COc1ccc(/C=C(/C#N)c2cccnc2)cc1OC +461540,COc1c(OC)cc(/C=C(/C#N)c2cnccc2)cc1,267.1128,[M+H]+,60.0,val,COc1ccc(/C=C(/C#N)c2cccnc2)cc1OC +461541,COc1c(OC)cc(/C=C(/C#N)c2cnccc2)cc1,267.1128,[M+H]+,20.0,val,COc1ccc(/C=C(/C#N)c2cccnc2)cc1OC +461542,COc1c(OC)cc(/C=C(/C#N)c2cnccc2)cc1,267.1128,[M+H]+,45.0,val,COc1ccc(/C=C(/C#N)c2cccnc2)cc1OC +461543,Cc1cc2ncc(-c3cc(O)c(O)cc3)nc2cc1C,267.1128,[M+H]+,20.0,val,Cc1cc2ncc(-c3ccc(O)c(O)c3)nc2cc1C +461544,Cc1cc2ncc(-c3cc(O)c(O)cc3)nc2cc1C,267.1128,[M+H]+,20.0,val,Cc1cc2ncc(-c3ccc(O)c(O)c3)nc2cc1C +461545,Cc1cc2ncc(-c3cc(O)c(O)cc3)nc2cc1C,267.1128,[M+H]+,60.0,val,Cc1cc2ncc(-c3ccc(O)c(O)c3)nc2cc1C +461546,Cc1cc2ncc(-c3cc(O)c(O)cc3)nc2cc1C,267.1128,[M+H]+,20.0,val,Cc1cc2ncc(-c3ccc(O)c(O)c3)nc2cc1C +461547,Cc1cc2ncc(-c3cc(O)c(O)cc3)nc2cc1C,267.1128,[M+H]+,60.0,val,Cc1cc2ncc(-c3ccc(O)c(O)c3)nc2cc1C +461548,Cc1nc2cc(NC(=O)c3ccccc3S(C)(=O)=O)ccc2s1,345.03731,[M-H]-,20.0,val,Cc1nc2cc(NC(=O)c3ccccc3S(C)(=O)=O)ccc2s1 +461549,Cc1nc2cc(NC(=O)c3ccccc3S(C)(=O)=O)ccc2s1,345.03731,[M-H]-,20.0,val,Cc1nc2cc(NC(=O)c3ccccc3S(C)(=O)=O)ccc2s1 +461550,Cc1nc2cc(NC(=O)c3ccccc3S(C)(=O)=O)ccc2s1,345.03731,[M-H]-,60.0,val,Cc1nc2cc(NC(=O)c3ccccc3S(C)(=O)=O)ccc2s1 +461551,Cc1nc2cc(NC(=O)c3ccccc3S(C)(=O)=O)ccc2s1,345.03731,[M-H]-,15.0,val,Cc1nc2cc(NC(=O)c3ccccc3S(C)(=O)=O)ccc2s1 +461552,Cc1nc2cc(NC(=O)c3ccccc3S(C)(=O)=O)ccc2s1,345.03731,[M-H]-,20.0,val,Cc1nc2cc(NC(=O)c3ccccc3S(C)(=O)=O)ccc2s1 +461553,Cc1nc2cc(NC(=O)c3ccccc3S(C)(=O)=O)ccc2s1,347.05186,[M+H]+,30.0,val,Cc1nc2cc(NC(=O)c3ccccc3S(C)(=O)=O)ccc2s1 +461554,Cc1nc2cc(NC(=O)c3ccccc3S(C)(=O)=O)ccc2s1,347.05186,[M+H]+,30.0,val,Cc1nc2cc(NC(=O)c3ccccc3S(C)(=O)=O)ccc2s1 +461555,Cc1nc2cc(NC(=O)c3ccccc3S(C)(=O)=O)ccc2s1,347.05186,[M+H]+,20.0,val,Cc1nc2cc(NC(=O)c3ccccc3S(C)(=O)=O)ccc2s1 +461556,Cc1nc2cc(NC(=O)c3ccccc3S(C)(=O)=O)ccc2s1,347.05186,[M+H]+,60.0,val,Cc1nc2cc(NC(=O)c3ccccc3S(C)(=O)=O)ccc2s1 +461557,Cc1nc2cc(NC(=O)c3ccccc3S(C)(=O)=O)ccc2s1,347.05186,[M+H]+,30.0,val,Cc1nc2cc(NC(=O)c3ccccc3S(C)(=O)=O)ccc2s1 +461558,Cc1nc2cc(NC(=O)c3ccccc3S(C)(=O)=O)ccc2s1,347.05186,[M+H]+,30.0,val,Cc1nc2cc(NC(=O)c3ccccc3S(C)(=O)=O)ccc2s1 +461559,Cc1nc2cc(NC(=O)c3ccccc3S(C)(=O)=O)ccc2s1,347.05186,[M+H]+,20.0,val,Cc1nc2cc(NC(=O)c3ccccc3S(C)(=O)=O)ccc2s1 +461560,Cc1nc2cc(NC(=O)c3ccccc3S(C)(=O)=O)ccc2s1,347.05186,[M+H]+,60.0,val,Cc1nc2cc(NC(=O)c3ccccc3S(C)(=O)=O)ccc2s1 +461561,O=C(NCc1ccccc1)c1cc(-c2ccncc2)n[nH]1,277.10949,[M-H]-,20.0,val,O=C(NCc1ccccc1)c1cc(-c2ccncc2)n[nH]1 +461562,O=C(NCc1ccccc1)c1cc(-c2ccncc2)n[nH]1,277.10949,[M-H]-,20.0,val,O=C(NCc1ccccc1)c1cc(-c2ccncc2)n[nH]1 +461563,O=C(NCc1ccccc1)c1cc(-c2ccncc2)n[nH]1,277.10949,[M-H]-,60.0,val,O=C(NCc1ccccc1)c1cc(-c2ccncc2)n[nH]1 +461564,O=C(NCc1ccccc1)c1cc(-c2ccncc2)n[nH]1,277.10949,[M-H]-,30.0,val,O=C(NCc1ccccc1)c1cc(-c2ccncc2)n[nH]1 +461565,O=C(NCc1ccccc1)c1cc(-c2ccncc2)n[nH]1,277.10949,[M-H]-,20.0,val,O=C(NCc1ccccc1)c1cc(-c2ccncc2)n[nH]1 +461566,O=C(NCc1ccccc1)c1cc(-c2ccncc2)n[nH]1,277.10949,[M-H]-,60.0,val,O=C(NCc1ccccc1)c1cc(-c2ccncc2)n[nH]1 +461567,O=C(NCc1ccccc1)c1cc(-c2ccncc2)n[nH]1,277.10949,[M-H]-,30.0,val,O=C(NCc1ccccc1)c1cc(-c2ccncc2)n[nH]1 +461568,O=C(NCc1ccccc1)c1cc(-c2ccncc2)n[nH]1,277.10949,[M-H]-,20.0,val,O=C(NCc1ccccc1)c1cc(-c2ccncc2)n[nH]1 +461569,O=C(NCc1ccccc1)c1cc(-c2ccncc2)n[nH]1,313.08616,[M+Cl]-,20.0,val,O=C(NCc1ccccc1)c1cc(-c2ccncc2)n[nH]1 +461570,O=C(NCc1ccccc1)c1cc(-c2ccncc2)n[nH]1,313.08616,[M+Cl]-,20.0,val,O=C(NCc1ccccc1)c1cc(-c2ccncc2)n[nH]1 +461571,O=C(NCc1ccccc1)c1cc(-c2ccncc2)n[nH]1,313.08616,[M+Cl]-,60.0,val,O=C(NCc1ccccc1)c1cc(-c2ccncc2)n[nH]1 +461572,O=C(NCc1ccccc1)c1cc(-c2ccncc2)n[nH]1,313.08616,[M+Cl]-,15.0,val,O=C(NCc1ccccc1)c1cc(-c2ccncc2)n[nH]1 +461573,O=C(NCc1ccccc1)c1cc(-c2ccncc2)n[nH]1,313.08616,[M+Cl]-,20.0,val,O=C(NCc1ccccc1)c1cc(-c2ccncc2)n[nH]1 +461574,c1nccc(-c2nc(C3(c4ccncc4)CCC3)no2)c1,279.12404,[M+H]+,20.0,val,c1cc(-c2nc(C3(c4ccncc4)CCC3)no2)ccn1 +461575,c1nccc(-c2nc(C3(c4ccncc4)CCC3)no2)c1,279.12404,[M+H]+,20.0,val,c1cc(-c2nc(C3(c4ccncc4)CCC3)no2)ccn1 +461576,c1nccc(-c2nc(C3(c4ccncc4)CCC3)no2)c1,279.12404,[M+H]+,60.0,val,c1cc(-c2nc(C3(c4ccncc4)CCC3)no2)ccn1 +461577,c1nccc(-c2nc(C3(c4ccncc4)CCC3)no2)c1,279.12404,[M+H]+,30.0,val,c1cc(-c2nc(C3(c4ccncc4)CCC3)no2)ccn1 +461578,c1nccc(-c2nc(C3(c4ccncc4)CCC3)no2)c1,279.12404,[M+H]+,20.0,val,c1cc(-c2nc(C3(c4ccncc4)CCC3)no2)ccn1 +461579,c1nccc(-c2nc(C3(c4ccncc4)CCC3)no2)c1,279.12404,[M+H]+,60.0,val,c1cc(-c2nc(C3(c4ccncc4)CCC3)no2)ccn1 +461580,c1nccc(-c2nc(C3(c4ccncc4)CCC3)no2)c1,279.12404,[M+H]+,30.0,val,c1cc(-c2nc(C3(c4ccncc4)CCC3)no2)ccn1 +461581,c1nccc(-c2nc(C3(c4ccncc4)CCC3)no2)c1,279.12404,[M+H]+,20.0,val,c1cc(-c2nc(C3(c4ccncc4)CCC3)no2)ccn1 +461582,O=C(NCc1ccccc1)c1cc(-c2ccncc2)n[nH]1,279.12404,[M+H]+,20.0,val,O=C(NCc1ccccc1)c1cc(-c2ccncc2)n[nH]1 +461583,O=C(NCc1ccccc1)c1cc(-c2ccncc2)n[nH]1,279.12404,[M+H]+,20.0,val,O=C(NCc1ccccc1)c1cc(-c2ccncc2)n[nH]1 +461584,O=C(NCc1ccccc1)c1cc(-c2ccncc2)n[nH]1,279.12404,[M+H]+,60.0,val,O=C(NCc1ccccc1)c1cc(-c2ccncc2)n[nH]1 +461585,O=C(NCc1ccccc1)c1cc(-c2ccncc2)n[nH]1,279.12404,[M+H]+,30.0,val,O=C(NCc1ccccc1)c1cc(-c2ccncc2)n[nH]1 +461586,O=C(NCc1ccccc1)c1cc(-c2ccncc2)n[nH]1,279.12404,[M+H]+,20.0,val,O=C(NCc1ccccc1)c1cc(-c2ccncc2)n[nH]1 +461587,O=C(NCc1ccccc1)c1cc(-c2ccncc2)n[nH]1,279.12404,[M+H]+,60.0,val,O=C(NCc1ccccc1)c1cc(-c2ccncc2)n[nH]1 +461588,O=C(NCc1ccccc1)c1cc(-c2ccncc2)n[nH]1,279.12404,[M+H]+,30.0,val,O=C(NCc1ccccc1)c1cc(-c2ccncc2)n[nH]1 +461589,O=C(NCc1ccccc1)c1cc(-c2ccncc2)n[nH]1,279.12404,[M+H]+,20.0,val,O=C(NCc1ccccc1)c1cc(-c2ccncc2)n[nH]1 +461590,Cc1c2cc(NCc3cc4c(cc3)occ4)cnc2n[nH]1,279.12404,[M+H]+,20.0,val,Cc1[nH]nc2ncc(NCc3ccc4occc4c3)cc12 +461591,Cc1c2cc(NCc3cc4c(cc3)occ4)cnc2n[nH]1,279.12404,[M+H]+,20.0,val,Cc1[nH]nc2ncc(NCc3ccc4occc4c3)cc12 +461592,Cc1c2cc(NCc3cc4c(cc3)occ4)cnc2n[nH]1,279.12404,[M+H]+,60.0,val,Cc1[nH]nc2ncc(NCc3ccc4occc4c3)cc12 +461593,Cc1c2cc(NCc3cc4c(cc3)occ4)cnc2n[nH]1,279.12404,[M+H]+,20.0,val,Cc1[nH]nc2ncc(NCc3ccc4occc4c3)cc12 +461594,Cc1c2cc(NCc3cc4c(cc3)occ4)cnc2n[nH]1,279.12404,[M+H]+,45.0,val,Cc1[nH]nc2ncc(NCc3ccc4occc4c3)cc12 +461595,Cc1c2cc(NCc3cc4c(cc3)occ4)cnc2n[nH]1,279.12404,[M+H]+,60.0,val,Cc1[nH]nc2ncc(NCc3ccc4occc4c3)cc12 +461596,Cc1c2cc(NCc3cc4c(cc3)occ4)cnc2n[nH]1,279.12404,[M+H]+,20.0,val,Cc1[nH]nc2ncc(NCc3ccc4occc4c3)cc12 +461597,Cc1c2cc(NCc3cc4c(cc3)occ4)cnc2n[nH]1,279.12404,[M+H]+,45.0,val,Cc1[nH]nc2ncc(NCc3ccc4occc4c3)cc12 +461598,CC(C)c1c(-c2ccccc2)nc2c(C#N)c[nH]n2c1=O,277.10949,[M-H]-,20.0,val,CC(C)c1c(-c2ccccc2)nc2c(C#N)c[nH]n2c1=O +461599,CC(C)c1c(-c2ccccc2)nc2c(C#N)c[nH]n2c1=O,277.10949,[M-H]-,20.0,val,CC(C)c1c(-c2ccccc2)nc2c(C#N)c[nH]n2c1=O +461600,CC(C)c1c(-c2ccccc2)nc2c(C#N)c[nH]n2c1=O,277.10949,[M-H]-,60.0,val,CC(C)c1c(-c2ccccc2)nc2c(C#N)c[nH]n2c1=O +461601,CC(C)c1c(-c2ccccc2)nc2c(C#N)c[nH]n2c1=O,277.10949,[M-H]-,20.0,val,CC(C)c1c(-c2ccccc2)nc2c(C#N)c[nH]n2c1=O +461602,CC(C)c1c(-c2ccccc2)nc2c(C#N)c[nH]n2c1=O,277.10949,[M-H]-,45.0,val,CC(C)c1c(-c2ccccc2)nc2c(C#N)c[nH]n2c1=O +461603,CC(C)c1c(-c2ccccc2)nc2c(C#N)c[nH]n2c1=O,277.10949,[M-H]-,60.0,val,CC(C)c1c(-c2ccccc2)nc2c(C#N)c[nH]n2c1=O +461604,CC(C)c1c(-c2ccccc2)nc2c(C#N)c[nH]n2c1=O,277.10949,[M-H]-,20.0,val,CC(C)c1c(-c2ccccc2)nc2c(C#N)c[nH]n2c1=O +461605,CC(C)c1c(-c2ccccc2)nc2c(C#N)c[nH]n2c1=O,277.10949,[M-H]-,45.0,val,CC(C)c1c(-c2ccccc2)nc2c(C#N)c[nH]n2c1=O +461606,CC1=NN(c2ccccc2)C(=O)C1N=Nc1ccccc1,279.12404,[M+H]+,20.0,val,CC1=NN(c2ccccc2)C(=O)C1N=Nc1ccccc1 +461607,CC1=NN(c2ccccc2)C(=O)C1N=Nc1ccccc1,279.12404,[M+H]+,20.0,val,CC1=NN(c2ccccc2)C(=O)C1N=Nc1ccccc1 +461608,CC1=NN(c2ccccc2)C(=O)C1N=Nc1ccccc1,279.12404,[M+H]+,60.0,val,CC1=NN(c2ccccc2)C(=O)C1N=Nc1ccccc1 +461609,CC1=NN(c2ccccc2)C(=O)C1N=Nc1ccccc1,279.12404,[M+H]+,30.0,val,CC1=NN(c2ccccc2)C(=O)C1N=Nc1ccccc1 +461610,CC1=NN(c2ccccc2)C(=O)C1N=Nc1ccccc1,279.12404,[M+H]+,20.0,val,CC1=NN(c2ccccc2)C(=O)C1N=Nc1ccccc1 +461611,CC1=NN(c2ccccc2)C(=O)C1N=Nc1ccccc1,279.12404,[M+H]+,60.0,val,CC1=NN(c2ccccc2)C(=O)C1N=Nc1ccccc1 +461612,CC1=NN(c2ccccc2)C(=O)C1N=Nc1ccccc1,279.12404,[M+H]+,30.0,val,CC1=NN(c2ccccc2)C(=O)C1N=Nc1ccccc1 +461613,CC1=NN(c2ccccc2)C(=O)C1N=Nc1ccccc1,279.12404,[M+H]+,20.0,val,CC1=NN(c2ccccc2)C(=O)C1N=Nc1ccccc1 +461614,CC(C)c1c(-c2ccccc2)nc2c(C#N)c[nH]n2c1=O,279.12404,[M+H]+,20.0,val,CC(C)c1c(-c2ccccc2)nc2c(C#N)c[nH]n2c1=O +461615,CC(C)c1c(-c2ccccc2)nc2c(C#N)c[nH]n2c1=O,279.12404,[M+H]+,20.0,val,CC(C)c1c(-c2ccccc2)nc2c(C#N)c[nH]n2c1=O +461616,CC(C)c1c(-c2ccccc2)nc2c(C#N)c[nH]n2c1=O,279.12404,[M+H]+,60.0,val,CC(C)c1c(-c2ccccc2)nc2c(C#N)c[nH]n2c1=O +461617,CC(C)c1c(-c2ccccc2)nc2c(C#N)c[nH]n2c1=O,279.12404,[M+H]+,20.0,val,CC(C)c1c(-c2ccccc2)nc2c(C#N)c[nH]n2c1=O +461618,CC(C)c1c(-c2ccccc2)nc2c(C#N)c[nH]n2c1=O,279.12404,[M+H]+,45.0,val,CC(C)c1c(-c2ccccc2)nc2c(C#N)c[nH]n2c1=O +461619,c1ccc(-c2nc(CCNc3c4cn[nH]c4ncn3)co2)cc1,307.13018,[M+H]+,20.0,val,c1ccc(-c2nc(CCNc3ncnc4[nH]ncc34)co2)cc1 +461620,c1ccc(-c2nc(CCNc3c4cn[nH]c4ncn3)co2)cc1,307.13018,[M+H]+,20.0,val,c1ccc(-c2nc(CCNc3ncnc4[nH]ncc34)co2)cc1 +461621,c1ccc(-c2nc(CCNc3c4cn[nH]c4ncn3)co2)cc1,307.13018,[M+H]+,60.0,val,c1ccc(-c2nc(CCNc3ncnc4[nH]ncc34)co2)cc1 +461622,c1ccc(-c2nc(CCNc3c4cn[nH]c4ncn3)co2)cc1,307.13018,[M+H]+,30.0,val,c1ccc(-c2nc(CCNc3ncnc4[nH]ncc34)co2)cc1 +461623,c1ccc(-c2nc(CCNc3c4cn[nH]c4ncn3)co2)cc1,307.13018,[M+H]+,20.0,val,c1ccc(-c2nc(CCNc3ncnc4[nH]ncc34)co2)cc1 +461624,c1ccc(-c2nc(CCNc3c4cn[nH]c4ncn3)co2)cc1,307.13018,[M+H]+,45.0,val,c1ccc(-c2nc(CCNc3ncnc4[nH]ncc34)co2)cc1 +461625,c1ccc(-c2nc(CCNc3c4cn[nH]c4ncn3)co2)cc1,307.13018,[M+H]+,60.0,val,c1ccc(-c2nc(CCNc3ncnc4[nH]ncc34)co2)cc1 +461626,c1ccc(-c2nc(CCNc3c4cn[nH]c4ncn3)co2)cc1,307.13018,[M+H]+,20.0,val,c1ccc(-c2nc(CCNc3ncnc4[nH]ncc34)co2)cc1 +461627,Nc1c(C(=O)N/N=C/c2cccnc2)cnn1-c1ccccc1,305.11563,[M-H]-,20.0,val,Nc1c(C(=O)N/N=C/c2cccnc2)cnn1-c1ccccc1 +461628,Nc1c(C(=O)N/N=C/c2cccnc2)cnn1-c1ccccc1,305.11563,[M-H]-,20.0,val,Nc1c(C(=O)N/N=C/c2cccnc2)cnn1-c1ccccc1 +461629,Nc1c(C(=O)N/N=C/c2cccnc2)cnn1-c1ccccc1,305.11563,[M-H]-,60.0,val,Nc1c(C(=O)N/N=C/c2cccnc2)cnn1-c1ccccc1 +461630,Nc1c(C(=O)N/N=C/c2cccnc2)cnn1-c1ccccc1,305.11563,[M-H]-,30.0,val,Nc1c(C(=O)N/N=C/c2cccnc2)cnn1-c1ccccc1 +461631,Nc1c(C(=O)N/N=C/c2cccnc2)cnn1-c1ccccc1,305.11563,[M-H]-,20.0,val,Nc1c(C(=O)N/N=C/c2cccnc2)cnn1-c1ccccc1 +461632,CCc1nn(-c2cc(Oc3ccccc3)ncn2)c(N)c1C#N,307.13018,[M+H]+,20.0,val,CCc1nn(-c2cc(Oc3ccccc3)ncn2)c(N)c1C#N +461633,CCc1nn(-c2cc(Oc3ccccc3)ncn2)c(N)c1C#N,307.13018,[M+H]+,20.0,val,CCc1nn(-c2cc(Oc3ccccc3)ncn2)c(N)c1C#N +461634,CCc1nn(-c2cc(Oc3ccccc3)ncn2)c(N)c1C#N,307.13018,[M+H]+,45.0,val,CCc1nn(-c2cc(Oc3ccccc3)ncn2)c(N)c1C#N +461635,CCc1nn(-c2cc(Oc3ccccc3)ncn2)c(N)c1C#N,307.13018,[M+H]+,60.0,val,CCc1nn(-c2cc(Oc3ccccc3)ncn2)c(N)c1C#N +461636,CCc1nn(-c2cc(Oc3ccccc3)ncn2)c(N)c1C#N,307.13018,[M+H]+,20.0,val,CCc1nn(-c2cc(Oc3ccccc3)ncn2)c(N)c1C#N +461637,O=C(c1cnccn1)N1CCn2c(nnc2-c2ccccc2)C1,307.13018,[M+H]+,20.0,val,O=C(c1cnccn1)N1CCn2c(nnc2-c2ccccc2)C1 +461638,O=C(c1cnccn1)N1CCn2c(nnc2-c2ccccc2)C1,307.13018,[M+H]+,20.0,val,O=C(c1cnccn1)N1CCn2c(nnc2-c2ccccc2)C1 +461639,O=C(c1cnccn1)N1CCn2c(nnc2-c2ccccc2)C1,307.13018,[M+H]+,45.0,val,O=C(c1cnccn1)N1CCn2c(nnc2-c2ccccc2)C1 +461640,O=C(c1cnccn1)N1CCn2c(nnc2-c2ccccc2)C1,307.13018,[M+H]+,60.0,val,O=C(c1cnccn1)N1CCn2c(nnc2-c2ccccc2)C1 +461641,O=C(c1cnccn1)N1CCn2c(nnc2-c2ccccc2)C1,307.13018,[M+H]+,20.0,val,O=C(c1cnccn1)N1CCn2c(nnc2-c2ccccc2)C1 +461642,O=C(c1cnccn1)N1CCn2c(nnc2-c2ccccc2)C1,329.11213,[M+Na]+,20.0,val,O=C(c1cnccn1)N1CCn2c(nnc2-c2ccccc2)C1 +461643,O=C(c1cnccn1)N1CCn2c(nnc2-c2ccccc2)C1,329.11213,[M+Na]+,20.0,val,O=C(c1cnccn1)N1CCn2c(nnc2-c2ccccc2)C1 +461644,O=C(c1cnccn1)N1CCn2c(nnc2-c2ccccc2)C1,329.11213,[M+Na]+,45.0,val,O=C(c1cnccn1)N1CCn2c(nnc2-c2ccccc2)C1 +461645,O=C(c1cnccn1)N1CCn2c(nnc2-c2ccccc2)C1,329.11213,[M+Na]+,60.0,val,O=C(c1cnccn1)N1CCn2c(nnc2-c2ccccc2)C1 +461646,O=C(c1cnccn1)N1CCn2c(nnc2-c2ccccc2)C1,329.11213,[M+Na]+,20.0,val,O=C(c1cnccn1)N1CCn2c(nnc2-c2ccccc2)C1 +461647,O=C(c1cnccn1)N1CCn2c(nnc2-c2ccccc2)C1,329.11213,[M+Na]+,60.0,val,O=C(c1cnccn1)N1CCn2c(nnc2-c2ccccc2)C1 +461648,O=C(c1cnccn1)N1CCn2c(nnc2-c2ccccc2)C1,329.11213,[M+Na]+,20.0,val,O=C(c1cnccn1)N1CCn2c(nnc2-c2ccccc2)C1 +461649,Nc1c(C(=O)N/N=C/c2cccnc2)cnn1-c1ccccc1,307.13018,[M+H]+,20.0,val,Nc1c(C(=O)N/N=C/c2cccnc2)cnn1-c1ccccc1 +461650,Nc1c(C(=O)N/N=C/c2cccnc2)cnn1-c1ccccc1,307.13018,[M+H]+,20.0,val,Nc1c(C(=O)N/N=C/c2cccnc2)cnn1-c1ccccc1 +461651,Nc1c(C(=O)N/N=C/c2cccnc2)cnn1-c1ccccc1,307.13018,[M+H]+,60.0,val,Nc1c(C(=O)N/N=C/c2cccnc2)cnn1-c1ccccc1 +461652,Nc1c(C(=O)N/N=C/c2cccnc2)cnn1-c1ccccc1,307.13018,[M+H]+,30.0,val,Nc1c(C(=O)N/N=C/c2cccnc2)cnn1-c1ccccc1 +461653,Nc1c(C(=O)N/N=C/c2cccnc2)cnn1-c1ccccc1,307.13018,[M+H]+,20.0,val,Nc1c(C(=O)N/N=C/c2cccnc2)cnn1-c1ccccc1 +461654,Nc1c(C(=O)N/N=C/c2cccnc2)cnn1-c1ccccc1,307.13018,[M+H]+,60.0,val,Nc1c(C(=O)N/N=C/c2cccnc2)cnn1-c1ccccc1 +461655,Nc1c(C(=O)N/N=C/c2cccnc2)cnn1-c1ccccc1,307.13018,[M+H]+,30.0,val,Nc1c(C(=O)N/N=C/c2cccnc2)cnn1-c1ccccc1 +461656,Nc1c(C(=O)N/N=C/c2cccnc2)cnn1-c1ccccc1,307.13018,[M+H]+,20.0,val,Nc1c(C(=O)N/N=C/c2cccnc2)cnn1-c1ccccc1 +461657,COc1ccc(/C=C/C(=O)c2ccccc2)cc1,239.10666,[M+H]+,20.0,val,COc1ccc(/C=C/C(=O)c2ccccc2)cc1 +461658,COc1ccc(/C=C/C(=O)c2ccccc2)cc1,239.10666,[M+H]+,20.0,val,COc1ccc(/C=C/C(=O)c2ccccc2)cc1 +461659,COc1ccc(/C=C/C(=O)c2ccccc2)cc1,239.10666,[M+H]+,60.0,val,COc1ccc(/C=C/C(=O)c2ccccc2)cc1 +461660,COc1ccc(/C=C/C(=O)c2ccccc2)cc1,239.10666,[M+H]+,30.0,val,COc1ccc(/C=C/C(=O)c2ccccc2)cc1 +461661,COc1ccc(/C=C/C(=O)c2ccccc2)cc1,239.10666,[M+H]+,20.0,val,COc1ccc(/C=C/C(=O)c2ccccc2)cc1 +461662,COc1ccc(/C=C/C(=O)c2ccccc2)cc1,239.10666,[M+H]+,60.0,val,COc1ccc(/C=C/C(=O)c2ccccc2)cc1 +461663,COc1ccc(/C=C/C(=O)c2ccccc2)cc1,239.10666,[M+H]+,30.0,val,COc1ccc(/C=C/C(=O)c2ccccc2)cc1 +461664,COc1ccc(/C=C/C(=O)c2ccccc2)cc1,239.10666,[M+H]+,20.0,val,COc1ccc(/C=C/C(=O)c2ccccc2)cc1 +461665,COc1ccc(C(=O)/C=C/c2ccccc2)cc1,239.10666,[M+H]+,20.0,val,COc1ccc(C(=O)/C=C/c2ccccc2)cc1 +461666,COc1ccc(C(=O)/C=C/c2ccccc2)cc1,239.10666,[M+H]+,20.0,val,COc1ccc(C(=O)/C=C/c2ccccc2)cc1 +461667,COc1ccc(C(=O)/C=C/c2ccccc2)cc1,239.10666,[M+H]+,60.0,val,COc1ccc(C(=O)/C=C/c2ccccc2)cc1 +461668,COc1ccc(C(=O)/C=C/c2ccccc2)cc1,239.10666,[M+H]+,30.0,val,COc1ccc(C(=O)/C=C/c2ccccc2)cc1 +461669,COc1ccc(C(=O)/C=C/c2ccccc2)cc1,239.10666,[M+H]+,20.0,val,COc1ccc(C(=O)/C=C/c2ccccc2)cc1 +461670,COc1ccc(C(=O)/C=C/c2ccccc2)cc1,239.10666,[M+H]+,30.0,val,COc1ccc(C(=O)/C=C/c2ccccc2)cc1 +461671,COc1ccc(C(=O)/C=C/c2ccccc2)cc1,239.10666,[M+H]+,60.0,val,COc1ccc(C(=O)/C=C/c2ccccc2)cc1 +461672,COc1ccc(C(=O)/C=C/c2ccccc2)cc1,239.10666,[M+H]+,20.0,val,COc1ccc(C(=O)/C=C/c2ccccc2)cc1 +461673,CNC(=O)Cn1cc(Nc2cc(Oc3ccccc3Br)ncn2)cn1,401.03671,[M-H]-,20.0,val,CNC(=O)Cn1cc(Nc2cc(Oc3ccccc3Br)ncn2)cn1 +461674,CNC(=O)Cn1cc(Nc2cc(Oc3ccccc3Br)ncn2)cn1,401.03671,[M-H]-,20.0,val,CNC(=O)Cn1cc(Nc2cc(Oc3ccccc3Br)ncn2)cn1 +461675,CNC(=O)Cn1cc(Nc2cc(Oc3ccccc3Br)ncn2)cn1,401.03671,[M-H]-,60.0,val,CNC(=O)Cn1cc(Nc2cc(Oc3ccccc3Br)ncn2)cn1 +461676,CNC(=O)Cn1cc(Nc2cc(Oc3ccccc3Br)ncn2)cn1,401.03671,[M-H]-,30.0,val,CNC(=O)Cn1cc(Nc2cc(Oc3ccccc3Br)ncn2)cn1 +461677,CNC(=O)Cn1cc(Nc2cc(Oc3ccccc3Br)ncn2)cn1,401.03671,[M-H]-,20.0,val,CNC(=O)Cn1cc(Nc2cc(Oc3ccccc3Br)ncn2)cn1 +461678,CNC(=O)Cn1cc(Nc2cc(Oc3ccccc3Br)ncn2)cn1,403.05126,[M+H]+,20.0,val,CNC(=O)Cn1cc(Nc2cc(Oc3ccccc3Br)ncn2)cn1 +461679,CNC(=O)Cn1cc(Nc2cc(Oc3ccccc3Br)ncn2)cn1,403.05126,[M+H]+,20.0,val,CNC(=O)Cn1cc(Nc2cc(Oc3ccccc3Br)ncn2)cn1 +461680,CNC(=O)Cn1cc(Nc2cc(Oc3ccccc3Br)ncn2)cn1,403.05126,[M+H]+,60.0,val,CNC(=O)Cn1cc(Nc2cc(Oc3ccccc3Br)ncn2)cn1 +461681,CNC(=O)Cn1cc(Nc2cc(Oc3ccccc3Br)ncn2)cn1,403.05126,[M+H]+,20.0,val,CNC(=O)Cn1cc(Nc2cc(Oc3ccccc3Br)ncn2)cn1 +461682,CNC(=O)Cn1cc(Nc2cc(Oc3ccccc3Br)ncn2)cn1,403.05126,[M+H]+,45.0,val,CNC(=O)Cn1cc(Nc2cc(Oc3ccccc3Br)ncn2)cn1 +461683,O=C(Cn1cnc2c(CCCC2)c1=O)Nc1cc(Cl)c(Cl)cc1,350.04686,[M-H]-,20.0,val,O=C(Cn1cnc2c(c1=O)CCCC2)Nc1ccc(Cl)c(Cl)c1 +461684,O=C(Cn1cnc2c(CCCC2)c1=O)Nc1cc(Cl)c(Cl)cc1,350.04686,[M-H]-,20.0,val,O=C(Cn1cnc2c(c1=O)CCCC2)Nc1ccc(Cl)c(Cl)c1 +461685,O=C(Cn1cnc2c(CCCC2)c1=O)Nc1cc(Cl)c(Cl)cc1,350.04686,[M-H]-,60.0,val,O=C(Cn1cnc2c(c1=O)CCCC2)Nc1ccc(Cl)c(Cl)c1 +461686,O=C(Cn1cnc2c(CCCC2)c1=O)Nc1cc(Cl)c(Cl)cc1,350.04686,[M-H]-,20.0,val,O=C(Cn1cnc2c(c1=O)CCCC2)Nc1ccc(Cl)c(Cl)c1 +461687,O=C(Cn1cnc2c(CCCC2)c1=O)Nc1cc(Cl)c(Cl)cc1,350.04686,[M-H]-,45.0,val,O=C(Cn1cnc2c(c1=O)CCCC2)Nc1ccc(Cl)c(Cl)c1 +461688,O=C(Cn1cnc2c(CCCC2)c1=O)Nc1cc(Cl)c(Cl)cc1,350.04686,[M-H]-,60.0,val,O=C(Cn1cnc2c(c1=O)CCCC2)Nc1ccc(Cl)c(Cl)c1 +461689,O=C(Cn1cnc2c(CCCC2)c1=O)Nc1cc(Cl)c(Cl)cc1,350.04686,[M-H]-,20.0,val,O=C(Cn1cnc2c(c1=O)CCCC2)Nc1ccc(Cl)c(Cl)c1 +461690,O=C(Cn1cnc2c(CCCC2)c1=O)Nc1cc(Cl)c(Cl)cc1,350.04686,[M-H]-,45.0,val,O=C(Cn1cnc2c(c1=O)CCCC2)Nc1ccc(Cl)c(Cl)c1 +461691,O=C(Cn1cnc2c(CCCC2)c1=O)Nc1cc(Cl)c(Cl)cc1,352.06141,[M+H]+,20.0,val,O=C(Cn1cnc2c(c1=O)CCCC2)Nc1ccc(Cl)c(Cl)c1 +461692,O=C(Cn1cnc2c(CCCC2)c1=O)Nc1cc(Cl)c(Cl)cc1,352.06141,[M+H]+,20.0,val,O=C(Cn1cnc2c(c1=O)CCCC2)Nc1ccc(Cl)c(Cl)c1 +461693,O=C(Cn1cnc2c(CCCC2)c1=O)Nc1cc(Cl)c(Cl)cc1,352.06141,[M+H]+,60.0,val,O=C(Cn1cnc2c(c1=O)CCCC2)Nc1ccc(Cl)c(Cl)c1 +461694,O=C(Cn1cnc2c(CCCC2)c1=O)Nc1cc(Cl)c(Cl)cc1,352.06141,[M+H]+,20.0,val,O=C(Cn1cnc2c(c1=O)CCCC2)Nc1ccc(Cl)c(Cl)c1 +461695,O=C(Cn1cnc2c(CCCC2)c1=O)Nc1cc(Cl)c(Cl)cc1,352.06141,[M+H]+,45.0,val,O=C(Cn1cnc2c(c1=O)CCCC2)Nc1ccc(Cl)c(Cl)c1 +461696,O=C(Cn1cnc2c(CCCC2)c1=O)Nc1cc(Cl)c(Cl)cc1,352.06141,[M+H]+,60.0,val,O=C(Cn1cnc2c(c1=O)CCCC2)Nc1ccc(Cl)c(Cl)c1 +461697,O=C(Cn1cnc2c(CCCC2)c1=O)Nc1cc(Cl)c(Cl)cc1,352.06141,[M+H]+,20.0,val,O=C(Cn1cnc2c(c1=O)CCCC2)Nc1ccc(Cl)c(Cl)c1 +461698,O=C(Cn1cnc2c(CCCC2)c1=O)Nc1cc(Cl)c(Cl)cc1,352.06141,[M+H]+,45.0,val,O=C(Cn1cnc2c(c1=O)CCCC2)Nc1ccc(Cl)c(Cl)c1 +461699,O=C(NCC1CC(=O)N(c2ccc(Cl)cc2)C1)c1cccs1,333.047,[M-H]-,20.0,val,O=C(NCC1CC(=O)N(c2ccc(Cl)cc2)C1)c1cccs1 +461700,O=C(NCC1CC(=O)N(c2ccc(Cl)cc2)C1)c1cccs1,333.047,[M-H]-,20.0,val,O=C(NCC1CC(=O)N(c2ccc(Cl)cc2)C1)c1cccs1 +461701,O=C(NCC1CC(=O)N(c2ccc(Cl)cc2)C1)c1cccs1,333.047,[M-H]-,60.0,val,O=C(NCC1CC(=O)N(c2ccc(Cl)cc2)C1)c1cccs1 +461702,O=C(NCC1CC(=O)N(c2ccc(Cl)cc2)C1)c1cccs1,333.047,[M-H]-,30.0,val,O=C(NCC1CC(=O)N(c2ccc(Cl)cc2)C1)c1cccs1 +461703,O=C(NCC1CC(=O)N(c2ccc(Cl)cc2)C1)c1cccs1,333.047,[M-H]-,20.0,val,O=C(NCC1CC(=O)N(c2ccc(Cl)cc2)C1)c1cccs1 +461704,O=C(NCC1CC(=O)N(c2ccc(Cl)cc2)C1)c1cccs1,333.047,[M-H]-,60.0,val,O=C(NCC1CC(=O)N(c2ccc(Cl)cc2)C1)c1cccs1 +461705,O=C(NCC1CC(=O)N(c2ccc(Cl)cc2)C1)c1cccs1,333.047,[M-H]-,20.0,val,O=C(NCC1CC(=O)N(c2ccc(Cl)cc2)C1)c1cccs1 +461706,O=C(NCC1CC(=O)N(c2ccc(Cl)cc2)C1)c1cccs1,333.047,[M-H]-,30.0,val,O=C(NCC1CC(=O)N(c2ccc(Cl)cc2)C1)c1cccs1 +461707,O=C(NCC1CC(=O)N(c2ccc(Cl)cc2)C1)c1cccs1,369.02368,[M+Cl]-,20.0,val,O=C(NCC1CC(=O)N(c2ccc(Cl)cc2)C1)c1cccs1 +461708,O=C(NCC1CC(=O)N(c2ccc(Cl)cc2)C1)c1cccs1,369.02368,[M+Cl]-,60.0,val,O=C(NCC1CC(=O)N(c2ccc(Cl)cc2)C1)c1cccs1 +461709,O=C(NCC1CC(=O)N(c2ccc(Cl)cc2)C1)c1cccs1,369.02368,[M+Cl]-,15.0,val,O=C(NCC1CC(=O)N(c2ccc(Cl)cc2)C1)c1cccs1 +461710,O=C(NCC1CC(=O)N(c2ccc(Cl)cc2)C1)c1cccs1,369.02368,[M+Cl]-,20.0,val,O=C(NCC1CC(=O)N(c2ccc(Cl)cc2)C1)c1cccs1 +461711,O=C(NCC1CC(=O)N(c2ccc(Cl)cc2)C1)c1cccs1,379.05248,[M+FA]-,20.0,val,O=C(NCC1CC(=O)N(c2ccc(Cl)cc2)C1)c1cccs1 +461712,O=C(NCC1CC(=O)N(c2ccc(Cl)cc2)C1)c1cccs1,379.05248,[M+FA]-,20.0,val,O=C(NCC1CC(=O)N(c2ccc(Cl)cc2)C1)c1cccs1 +461713,O=C(NCC1CC(=O)N(c2ccc(Cl)cc2)C1)c1cccs1,379.05248,[M+FA]-,60.0,val,O=C(NCC1CC(=O)N(c2ccc(Cl)cc2)C1)c1cccs1 +461714,O=C(NCC1CC(=O)N(c2ccc(Cl)cc2)C1)c1cccs1,379.05248,[M+FA]-,15.0,val,O=C(NCC1CC(=O)N(c2ccc(Cl)cc2)C1)c1cccs1 +461715,O=C(NCC1CC(=O)N(c2ccc(Cl)cc2)C1)c1cccs1,379.05248,[M+FA]-,20.0,val,O=C(NCC1CC(=O)N(c2ccc(Cl)cc2)C1)c1cccs1 +461716,Cc1cc(S(=O)(=O)n2c(C)nc3ccccc32)c(C)cc1Cl,335.06155,[M+H]+,20.0,val,Cc1cc(S(=O)(=O)n2c(C)nc3ccccc32)c(C)cc1Cl +461717,Cc1cc(S(=O)(=O)n2c(C)nc3ccccc32)c(C)cc1Cl,335.06155,[M+H]+,20.0,val,Cc1cc(S(=O)(=O)n2c(C)nc3ccccc32)c(C)cc1Cl +461718,Cc1cc(S(=O)(=O)n2c(C)nc3ccccc32)c(C)cc1Cl,335.06155,[M+H]+,60.0,val,Cc1cc(S(=O)(=O)n2c(C)nc3ccccc32)c(C)cc1Cl +461719,Cc1cc(S(=O)(=O)n2c(C)nc3ccccc32)c(C)cc1Cl,335.06155,[M+H]+,30.0,val,Cc1cc(S(=O)(=O)n2c(C)nc3ccccc32)c(C)cc1Cl +461720,Cc1cc(S(=O)(=O)n2c(C)nc3ccccc32)c(C)cc1Cl,335.06155,[M+H]+,20.0,val,Cc1cc(S(=O)(=O)n2c(C)nc3ccccc32)c(C)cc1Cl +461721,O=C(NCC1CC(=O)N(c2ccc(Cl)cc2)C1)c1cccs1,335.06155,[M+H]+,20.0,val,O=C(NCC1CC(=O)N(c2ccc(Cl)cc2)C1)c1cccs1 +461722,O=C(NCC1CC(=O)N(c2ccc(Cl)cc2)C1)c1cccs1,335.06155,[M+H]+,20.0,val,O=C(NCC1CC(=O)N(c2ccc(Cl)cc2)C1)c1cccs1 +461723,O=C(NCC1CC(=O)N(c2ccc(Cl)cc2)C1)c1cccs1,335.06155,[M+H]+,60.0,val,O=C(NCC1CC(=O)N(c2ccc(Cl)cc2)C1)c1cccs1 +461724,O=C(NCC1CC(=O)N(c2ccc(Cl)cc2)C1)c1cccs1,335.06155,[M+H]+,30.0,val,O=C(NCC1CC(=O)N(c2ccc(Cl)cc2)C1)c1cccs1 +461725,O=C(NCC1CC(=O)N(c2ccc(Cl)cc2)C1)c1cccs1,335.06155,[M+H]+,20.0,val,O=C(NCC1CC(=O)N(c2ccc(Cl)cc2)C1)c1cccs1 +461726,O=C(NCC1CC(=O)N(c2ccc(Cl)cc2)C1)c1cccs1,335.06155,[M+H]+,60.0,val,O=C(NCC1CC(=O)N(c2ccc(Cl)cc2)C1)c1cccs1 +461727,O=C(NCC1CC(=O)N(c2ccc(Cl)cc2)C1)c1cccs1,335.06155,[M+H]+,30.0,val,O=C(NCC1CC(=O)N(c2ccc(Cl)cc2)C1)c1cccs1 +461728,O=C(NCC1CC(=O)N(c2ccc(Cl)cc2)C1)c1cccs1,335.06155,[M+H]+,20.0,val,O=C(NCC1CC(=O)N(c2ccc(Cl)cc2)C1)c1cccs1 +461729,CCc1nc(C)cn1S(=O)(=O)c1ccc(Cl)c2ccccc12,335.06155,[M+H]+,20.0,val,CCc1nc(C)cn1S(=O)(=O)c1ccc(Cl)c2ccccc12 +461730,CCc1nc(C)cn1S(=O)(=O)c1ccc(Cl)c2ccccc12,335.06155,[M+H]+,20.0,val,CCc1nc(C)cn1S(=O)(=O)c1ccc(Cl)c2ccccc12 +461731,CCc1nc(C)cn1S(=O)(=O)c1ccc(Cl)c2ccccc12,335.06155,[M+H]+,60.0,val,CCc1nc(C)cn1S(=O)(=O)c1ccc(Cl)c2ccccc12 +461732,CCc1nc(C)cn1S(=O)(=O)c1ccc(Cl)c2ccccc12,335.06155,[M+H]+,30.0,val,CCc1nc(C)cn1S(=O)(=O)c1ccc(Cl)c2ccccc12 +461733,CCc1nc(C)cn1S(=O)(=O)c1ccc(Cl)c2ccccc12,335.06155,[M+H]+,20.0,val,CCc1nc(C)cn1S(=O)(=O)c1ccc(Cl)c2ccccc12 +461734,CCc1nc(C)cn1S(=O)(=O)c1ccc(Cl)c2ccccc12,335.06155,[M+H]+,60.0,val,CCc1nc(C)cn1S(=O)(=O)c1ccc(Cl)c2ccccc12 +461735,CCc1nc(C)cn1S(=O)(=O)c1ccc(Cl)c2ccccc12,335.06155,[M+H]+,30.0,val,CCc1nc(C)cn1S(=O)(=O)c1ccc(Cl)c2ccccc12 +461736,CCc1nc(C)cn1S(=O)(=O)c1ccc(Cl)c2ccccc12,335.06155,[M+H]+,20.0,val,CCc1nc(C)cn1S(=O)(=O)c1ccc(Cl)c2ccccc12 +461737,O=C(c1cc2c(cncc2)c(=O)[nH]1)N1CCC2(CC1)CC2(F)F,318.10596,[M-H]-,20.0,val,O=C(c1cc2ccncc2c(=O)[nH]1)N1CCC2(CC1)CC2(F)F +461738,O=C(c1cc2c(cncc2)c(=O)[nH]1)N1CCC2(CC1)CC2(F)F,318.10596,[M-H]-,20.0,val,O=C(c1cc2ccncc2c(=O)[nH]1)N1CCC2(CC1)CC2(F)F +461739,O=C(c1cc2c(cncc2)c(=O)[nH]1)N1CCC2(CC1)CC2(F)F,318.10596,[M-H]-,60.0,val,O=C(c1cc2ccncc2c(=O)[nH]1)N1CCC2(CC1)CC2(F)F +461740,O=C(c1cc2c(cncc2)c(=O)[nH]1)N1CCC2(CC1)CC2(F)F,318.10596,[M-H]-,20.0,val,O=C(c1cc2ccncc2c(=O)[nH]1)N1CCC2(CC1)CC2(F)F +461741,O=C(c1cc2c(cncc2)c(=O)[nH]1)N1CCC2(CC1)CC2(F)F,318.10596,[M-H]-,45.0,val,O=C(c1cc2ccncc2c(=O)[nH]1)N1CCC2(CC1)CC2(F)F +461742,O=C(c1cnc(OC(F)F)cc1)N1CCCC1c1ccncc1,320.12051,[M+H]+,20.0,val,O=C(c1ccc(OC(F)F)nc1)N1CCCC1c1ccncc1 +461743,O=C(c1cnc(OC(F)F)cc1)N1CCCC1c1ccncc1,320.12051,[M+H]+,20.0,val,O=C(c1ccc(OC(F)F)nc1)N1CCCC1c1ccncc1 +461744,O=C(c1cnc(OC(F)F)cc1)N1CCCC1c1ccncc1,320.12051,[M+H]+,60.0,val,O=C(c1ccc(OC(F)F)nc1)N1CCCC1c1ccncc1 +461745,O=C(c1cnc(OC(F)F)cc1)N1CCCC1c1ccncc1,320.12051,[M+H]+,15.0,val,O=C(c1ccc(OC(F)F)nc1)N1CCCC1c1ccncc1 +461746,O=C(c1cnc(OC(F)F)cc1)N1CCCC1c1ccncc1,320.12051,[M+H]+,20.0,val,O=C(c1ccc(OC(F)F)nc1)N1CCCC1c1ccncc1 +461747,O=C(c1cnc(OC(F)F)cc1)N1CCCC1c1ccncc1,320.12051,[M+H]+,45.0,val,O=C(c1ccc(OC(F)F)nc1)N1CCCC1c1ccncc1 +461748,O=C(c1cnc(OC(F)F)cc1)N1CCCC1c1ccncc1,320.12051,[M+H]+,60.0,val,O=C(c1ccc(OC(F)F)nc1)N1CCCC1c1ccncc1 +461749,O=C(c1cnc(OC(F)F)cc1)N1CCCC1c1ccncc1,320.12051,[M+H]+,20.0,val,O=C(c1ccc(OC(F)F)nc1)N1CCCC1c1ccncc1 +461750,O=C(c1cnc(OC(F)F)cc1)N1CCCC1c1ccncc1,320.12051,[M+H]+,20.0,val,O=C(c1ccc(OC(F)F)nc1)N1CCCC1c1ccncc1 +461751,O=C(c1cnc(OC(F)F)cc1)N1CCCC1c1ccncc1,320.12051,[M+H]+,20.0,val,O=C(c1ccc(OC(F)F)nc1)N1CCCC1c1ccncc1 +461752,O=C(c1cnc(OC(F)F)cc1)N1CCCC1c1ccncc1,320.12051,[M+H]+,60.0,val,O=C(c1ccc(OC(F)F)nc1)N1CCCC1c1ccncc1 +461753,O=C(c1cnc(OC(F)F)cc1)N1CCCC1c1ccncc1,320.12051,[M+H]+,20.0,val,O=C(c1ccc(OC(F)F)nc1)N1CCCC1c1ccncc1 +461754,O=C(c1cnc(OC(F)F)cc1)N1CCCC1c1ccncc1,320.12051,[M+H]+,45.0,val,O=C(c1ccc(OC(F)F)nc1)N1CCCC1c1ccncc1 +461755,O=C(c1cnc(OC(F)F)cc1)N1CCCC1c1ccncc1,320.12051,[M+H]+,60.0,val,O=C(c1ccc(OC(F)F)nc1)N1CCCC1c1ccncc1 +461756,O=C(c1cnc(OC(F)F)cc1)N1CCCC1c1ccncc1,320.12051,[M+H]+,20.0,val,O=C(c1ccc(OC(F)F)nc1)N1CCCC1c1ccncc1 +461757,O=C(c1cnc(OC(F)F)cc1)N1CCCC1c1ccncc1,320.12051,[M+H]+,45.0,val,O=C(c1ccc(OC(F)F)nc1)N1CCCC1c1ccncc1 +461758,O=C(c1cc2c(cncc2)c(=O)[nH]1)N1CCC2(CC1)CC2(F)F,320.12051,[M+H]+,20.0,val,O=C(c1cc2ccncc2c(=O)[nH]1)N1CCC2(CC1)CC2(F)F +461759,O=C(c1cc2c(cncc2)c(=O)[nH]1)N1CCC2(CC1)CC2(F)F,320.12051,[M+H]+,20.0,val,O=C(c1cc2ccncc2c(=O)[nH]1)N1CCC2(CC1)CC2(F)F +461760,O=C(c1cc2c(cncc2)c(=O)[nH]1)N1CCC2(CC1)CC2(F)F,320.12051,[M+H]+,60.0,val,O=C(c1cc2ccncc2c(=O)[nH]1)N1CCC2(CC1)CC2(F)F +461761,O=C(c1cc2c(cncc2)c(=O)[nH]1)N1CCC2(CC1)CC2(F)F,320.12051,[M+H]+,20.0,val,O=C(c1cc2ccncc2c(=O)[nH]1)N1CCC2(CC1)CC2(F)F +461762,O=C(c1cc2c(cncc2)c(=O)[nH]1)N1CCC2(CC1)CC2(F)F,320.12051,[M+H]+,45.0,val,O=C(c1cc2ccncc2c(=O)[nH]1)N1CCC2(CC1)CC2(F)F +461763,O=C(c1cc2c(cncc2)c(=O)[nH]1)N1CCC2(CC1)CC2(F)F,320.12051,[M+H]+,60.0,val,O=C(c1cc2ccncc2c(=O)[nH]1)N1CCC2(CC1)CC2(F)F +461764,O=C(c1cc2c(cncc2)c(=O)[nH]1)N1CCC2(CC1)CC2(F)F,320.12051,[M+H]+,20.0,val,O=C(c1cc2ccncc2c(=O)[nH]1)N1CCC2(CC1)CC2(F)F +461765,O=C(c1cc2c(cncc2)c(=O)[nH]1)N1CCC2(CC1)CC2(F)F,320.12051,[M+H]+,45.0,val,O=C(c1cc2ccncc2c(=O)[nH]1)N1CCC2(CC1)CC2(F)F +461766,CNC(=O)Cc1ccc(NC(=O)Nc2c(F)cccc2F)cc1,318.10596,[M-H]-,20.0,val,CNC(=O)Cc1ccc(NC(=O)Nc2c(F)cccc2F)cc1 +461767,CNC(=O)Cc1ccc(NC(=O)Nc2c(F)cccc2F)cc1,318.10596,[M-H]-,20.0,val,CNC(=O)Cc1ccc(NC(=O)Nc2c(F)cccc2F)cc1 +461768,CNC(=O)Cc1ccc(NC(=O)Nc2c(F)cccc2F)cc1,318.10596,[M-H]-,60.0,val,CNC(=O)Cc1ccc(NC(=O)Nc2c(F)cccc2F)cc1 +461769,CNC(=O)Cc1ccc(NC(=O)Nc2c(F)cccc2F)cc1,318.10596,[M-H]-,15.0,val,CNC(=O)Cc1ccc(NC(=O)Nc2c(F)cccc2F)cc1 +461770,CNC(=O)Cc1ccc(NC(=O)Nc2c(F)cccc2F)cc1,318.10596,[M-H]-,20.0,val,CNC(=O)Cc1ccc(NC(=O)Nc2c(F)cccc2F)cc1 +461771,CNC(=O)Cc1ccc(NC(=O)Nc2c(F)cccc2F)cc1,318.10596,[M-H]-,15.0,val,CNC(=O)Cc1ccc(NC(=O)Nc2c(F)cccc2F)cc1 +461772,CNC(=O)Cc1ccc(NC(=O)Nc2c(F)cccc2F)cc1,318.10596,[M-H]-,20.0,val,CNC(=O)Cc1ccc(NC(=O)Nc2c(F)cccc2F)cc1 +461773,CNC(=O)Cc1ccc(NC(=O)Nc2c(F)cccc2F)cc1,318.10596,[M-H]-,60.0,val,CNC(=O)Cc1ccc(NC(=O)Nc2c(F)cccc2F)cc1 +461774,CNC(=O)Cc1ccc(NC(=O)Nc2c(F)cccc2F)cc1,364.11144,[M+FA]-,20.0,val,CNC(=O)Cc1ccc(NC(=O)Nc2c(F)cccc2F)cc1 +461775,CNC(=O)Cc1ccc(NC(=O)Nc2c(F)cccc2F)cc1,364.11144,[M+FA]-,20.0,val,CNC(=O)Cc1ccc(NC(=O)Nc2c(F)cccc2F)cc1 +461776,CNC(=O)Cc1ccc(NC(=O)Nc2c(F)cccc2F)cc1,364.11144,[M+FA]-,60.0,val,CNC(=O)Cc1ccc(NC(=O)Nc2c(F)cccc2F)cc1 +461777,CNC(=O)Cc1ccc(NC(=O)Nc2c(F)cccc2F)cc1,364.11144,[M+FA]-,15.0,val,CNC(=O)Cc1ccc(NC(=O)Nc2c(F)cccc2F)cc1 +461778,CNC(=O)Cc1ccc(NC(=O)Nc2c(F)cccc2F)cc1,364.11144,[M+FA]-,20.0,val,CNC(=O)Cc1ccc(NC(=O)Nc2c(F)cccc2F)cc1 +461779,O=C(Nc1cccc(OC(F)F)c1)c1ncnc2c1CCCC2,320.12051,[M+H]+,20.0,val,O=C(Nc1cccc(OC(F)F)c1)c1ncnc2c1CCCC2 +461780,O=C(Nc1cccc(OC(F)F)c1)c1ncnc2c1CCCC2,320.12051,[M+H]+,20.0,val,O=C(Nc1cccc(OC(F)F)c1)c1ncnc2c1CCCC2 +461781,O=C(Nc1cccc(OC(F)F)c1)c1ncnc2c1CCCC2,320.12051,[M+H]+,45.0,val,O=C(Nc1cccc(OC(F)F)c1)c1ncnc2c1CCCC2 +461782,O=C(Nc1cccc(OC(F)F)c1)c1ncnc2c1CCCC2,320.12051,[M+H]+,60.0,val,O=C(Nc1cccc(OC(F)F)c1)c1ncnc2c1CCCC2 +461783,O=C(Nc1cccc(OC(F)F)c1)c1ncnc2c1CCCC2,320.12051,[M+H]+,20.0,val,O=C(Nc1cccc(OC(F)F)c1)c1ncnc2c1CCCC2 +461784,O=C(Nc1cccc(OC(F)F)c1)c1ncnc2c1CCCC2,320.12051,[M+H]+,45.0,val,O=C(Nc1cccc(OC(F)F)c1)c1ncnc2c1CCCC2 +461785,O=C(Nc1cccc(OC(F)F)c1)c1ncnc2c1CCCC2,320.12051,[M+H]+,60.0,val,O=C(Nc1cccc(OC(F)F)c1)c1ncnc2c1CCCC2 +461786,O=C(Nc1cccc(OC(F)F)c1)c1ncnc2c1CCCC2,320.12051,[M+H]+,20.0,val,O=C(Nc1cccc(OC(F)F)c1)c1ncnc2c1CCCC2 +461787,CNC(=O)Cc1ccc(NC(=O)Nc2c(F)cccc2F)cc1,320.12051,[M+H]+,20.0,val,CNC(=O)Cc1ccc(NC(=O)Nc2c(F)cccc2F)cc1 +461788,CNC(=O)Cc1ccc(NC(=O)Nc2c(F)cccc2F)cc1,320.12051,[M+H]+,20.0,val,CNC(=O)Cc1ccc(NC(=O)Nc2c(F)cccc2F)cc1 +461789,CNC(=O)Cc1ccc(NC(=O)Nc2c(F)cccc2F)cc1,320.12051,[M+H]+,60.0,val,CNC(=O)Cc1ccc(NC(=O)Nc2c(F)cccc2F)cc1 +461790,CNC(=O)Cc1ccc(NC(=O)Nc2c(F)cccc2F)cc1,320.12051,[M+H]+,30.0,val,CNC(=O)Cc1ccc(NC(=O)Nc2c(F)cccc2F)cc1 +461791,CNC(=O)Cc1ccc(NC(=O)Nc2c(F)cccc2F)cc1,320.12051,[M+H]+,20.0,val,CNC(=O)Cc1ccc(NC(=O)Nc2c(F)cccc2F)cc1 +461792,CNC(=O)Cc1ccc(NC(=O)Nc2c(F)cccc2F)cc1,320.12051,[M+H]+,20.0,val,CNC(=O)Cc1ccc(NC(=O)Nc2c(F)cccc2F)cc1 +461793,CNC(=O)Cc1ccc(NC(=O)Nc2c(F)cccc2F)cc1,320.12051,[M+H]+,60.0,val,CNC(=O)Cc1ccc(NC(=O)Nc2c(F)cccc2F)cc1 +461794,CNC(=O)Cc1ccc(NC(=O)Nc2c(F)cccc2F)cc1,320.12051,[M+H]+,30.0,val,CNC(=O)Cc1ccc(NC(=O)Nc2c(F)cccc2F)cc1 +461795,O=C(c1ccccc1F)N1CCC(Oc2ncc(F)cn2)CC1,320.12051,[M+H]+,20.0,val,O=C(c1ccccc1F)N1CCC(Oc2ncc(F)cn2)CC1 +461796,O=C(c1ccccc1F)N1CCC(Oc2ncc(F)cn2)CC1,320.12051,[M+H]+,20.0,val,O=C(c1ccccc1F)N1CCC(Oc2ncc(F)cn2)CC1 +461797,O=C(c1ccccc1F)N1CCC(Oc2ncc(F)cn2)CC1,320.12051,[M+H]+,60.0,val,O=C(c1ccccc1F)N1CCC(Oc2ncc(F)cn2)CC1 +461798,O=C(c1ccccc1F)N1CCC(Oc2ncc(F)cn2)CC1,320.12051,[M+H]+,15.0,val,O=C(c1ccccc1F)N1CCC(Oc2ncc(F)cn2)CC1 +461799,O=C(c1ccccc1F)N1CCC(Oc2ncc(F)cn2)CC1,320.12051,[M+H]+,20.0,val,O=C(c1ccccc1F)N1CCC(Oc2ncc(F)cn2)CC1 +461800,O=C(c1ccccc1F)N1CCC(Oc2ncc(F)cn2)CC1,320.12051,[M+H]+,60.0,val,O=C(c1ccccc1F)N1CCC(Oc2ncc(F)cn2)CC1 +461801,O=C(c1ccccc1F)N1CCC(Oc2ncc(F)cn2)CC1,320.12051,[M+H]+,20.0,val,O=C(c1ccccc1F)N1CCC(Oc2ncc(F)cn2)CC1 +461802,O=C(c1ccccc1F)N1CCC(Oc2ncc(F)cn2)CC1,320.12051,[M+H]+,15.0,val,O=C(c1ccccc1F)N1CCC(Oc2ncc(F)cn2)CC1 +461803,Cn1nncc1C(=O)Nc1ccc(OCc2ccncc2)cc1,308.1153,[M-H]-,20.0,val,Cn1nncc1C(=O)Nc1ccc(OCc2ccncc2)cc1 +461804,Cn1nncc1C(=O)Nc1ccc(OCc2ccncc2)cc1,308.1153,[M-H]-,20.0,val,Cn1nncc1C(=O)Nc1ccc(OCc2ccncc2)cc1 +461805,Cn1nncc1C(=O)Nc1ccc(OCc2ccncc2)cc1,308.1153,[M-H]-,60.0,val,Cn1nncc1C(=O)Nc1ccc(OCc2ccncc2)cc1 +461806,Cn1nncc1C(=O)Nc1ccc(OCc2ccncc2)cc1,308.1153,[M-H]-,15.0,val,Cn1nncc1C(=O)Nc1ccc(OCc2ccncc2)cc1 +461807,Cn1nncc1C(=O)Nc1ccc(OCc2ccncc2)cc1,308.1153,[M-H]-,20.0,val,Cn1nncc1C(=O)Nc1ccc(OCc2ccncc2)cc1 +461808,Cn1nncc1C(=O)Nc1ccc(OCc2ccncc2)cc1,310.12985,[M+H]+,20.0,val,Cn1nncc1C(=O)Nc1ccc(OCc2ccncc2)cc1 +461809,Cn1nncc1C(=O)Nc1ccc(OCc2ccncc2)cc1,310.12985,[M+H]+,20.0,val,Cn1nncc1C(=O)Nc1ccc(OCc2ccncc2)cc1 +461810,Cn1nncc1C(=O)Nc1ccc(OCc2ccncc2)cc1,310.12985,[M+H]+,60.0,val,Cn1nncc1C(=O)Nc1ccc(OCc2ccncc2)cc1 +461811,Cn1nncc1C(=O)Nc1ccc(OCc2ccncc2)cc1,310.12985,[M+H]+,30.0,val,Cn1nncc1C(=O)Nc1ccc(OCc2ccncc2)cc1 +461812,Cn1nncc1C(=O)Nc1ccc(OCc2ccncc2)cc1,310.12985,[M+H]+,20.0,val,Cn1nncc1C(=O)Nc1ccc(OCc2ccncc2)cc1 +461813,Cc1c(C(=O)Nc2nncn2C2CC2)c(-c2ccccc2)no1,310.12985,[M+H]+,20.0,val,Cc1onc(-c2ccccc2)c1C(=O)Nc1nncn1C1CC1 +461814,Cc1c(C(=O)Nc2nncn2C2CC2)c(-c2ccccc2)no1,310.12985,[M+H]+,20.0,val,Cc1onc(-c2ccccc2)c1C(=O)Nc1nncn1C1CC1 +461815,Cc1c(C(=O)Nc2nncn2C2CC2)c(-c2ccccc2)no1,310.12985,[M+H]+,60.0,val,Cc1onc(-c2ccccc2)c1C(=O)Nc1nncn1C1CC1 +461816,Cc1c(C(=O)Nc2nncn2C2CC2)c(-c2ccccc2)no1,310.12985,[M+H]+,30.0,val,Cc1onc(-c2ccccc2)c1C(=O)Nc1nncn1C1CC1 +461817,Cc1c(C(=O)Nc2nncn2C2CC2)c(-c2ccccc2)no1,310.12985,[M+H]+,20.0,val,Cc1onc(-c2ccccc2)c1C(=O)Nc1nncn1C1CC1 +461818,Cc1c(C(=O)Nc2nncn2C2CC2)c(-c2ccccc2)no1,310.12985,[M+H]+,60.0,val,Cc1onc(-c2ccccc2)c1C(=O)Nc1nncn1C1CC1 +461819,Cc1c(C(=O)Nc2nncn2C2CC2)c(-c2ccccc2)no1,310.12985,[M+H]+,30.0,val,Cc1onc(-c2ccccc2)c1C(=O)Nc1nncn1C1CC1 +461820,Cc1c(C(=O)Nc2nncn2C2CC2)c(-c2ccccc2)no1,310.12985,[M+H]+,20.0,val,Cc1onc(-c2ccccc2)c1C(=O)Nc1nncn1C1CC1 +461821,O=C(Nc1c(-c2ccccn2)[nH]nc1)c1noc2c1CCCC2,310.12985,[M+H]+,20.0,val,O=C(Nc1cn[nH]c1-c1ccccn1)c1noc2c1CCCC2 +461822,O=C(Nc1c(-c2ccccn2)[nH]nc1)c1noc2c1CCCC2,310.12985,[M+H]+,20.0,val,O=C(Nc1cn[nH]c1-c1ccccn1)c1noc2c1CCCC2 +461823,O=C(Nc1c(-c2ccccn2)[nH]nc1)c1noc2c1CCCC2,310.12985,[M+H]+,60.0,val,O=C(Nc1cn[nH]c1-c1ccccn1)c1noc2c1CCCC2 +461824,O=C(Nc1c(-c2ccccn2)[nH]nc1)c1noc2c1CCCC2,310.12985,[M+H]+,20.0,val,O=C(Nc1cn[nH]c1-c1ccccn1)c1noc2c1CCCC2 +461825,O=C(Nc1c(-c2ccccn2)[nH]nc1)c1noc2c1CCCC2,310.12985,[M+H]+,45.0,val,O=C(Nc1cn[nH]c1-c1ccccn1)c1noc2c1CCCC2 +461826,O=C(Nc1c(-c2ccccn2)[nH]nc1)c1noc2c1CCCC2,310.12985,[M+H]+,60.0,val,O=C(Nc1cn[nH]c1-c1ccccn1)c1noc2c1CCCC2 +461827,O=C(Nc1c(-c2ccccn2)[nH]nc1)c1noc2c1CCCC2,310.12985,[M+H]+,20.0,val,O=C(Nc1cn[nH]c1-c1ccccn1)c1noc2c1CCCC2 +461828,O=C(Nc1c(-c2ccccn2)[nH]nc1)c1noc2c1CCCC2,310.12985,[M+H]+,45.0,val,O=C(Nc1cn[nH]c1-c1ccccn1)c1noc2c1CCCC2 +461829,CCc1cc(NC(=O)Cc2nnc(-c3nccnc3)o2)ccc1,308.1153,[M-H]-,20.0,val,CCc1cccc(NC(=O)Cc2nnc(-c3cnccn3)o2)c1 +461830,CCc1cc(NC(=O)Cc2nnc(-c3nccnc3)o2)ccc1,308.1153,[M-H]-,20.0,val,CCc1cccc(NC(=O)Cc2nnc(-c3cnccn3)o2)c1 +461831,CCc1cc(NC(=O)Cc2nnc(-c3nccnc3)o2)ccc1,308.1153,[M-H]-,60.0,val,CCc1cccc(NC(=O)Cc2nnc(-c3cnccn3)o2)c1 +461832,CCc1cc(NC(=O)Cc2nnc(-c3nccnc3)o2)ccc1,308.1153,[M-H]-,30.0,val,CCc1cccc(NC(=O)Cc2nnc(-c3cnccn3)o2)c1 +461833,CCc1cc(NC(=O)Cc2nnc(-c3nccnc3)o2)ccc1,308.1153,[M-H]-,20.0,val,CCc1cccc(NC(=O)Cc2nnc(-c3cnccn3)o2)c1 +461834,CCc1cc(NC(=O)Cc2nnc(-c3nccnc3)o2)ccc1,308.1153,[M-H]-,60.0,val,CCc1cccc(NC(=O)Cc2nnc(-c3cnccn3)o2)c1 +461835,CCc1cc(NC(=O)Cc2nnc(-c3nccnc3)o2)ccc1,308.1153,[M-H]-,30.0,val,CCc1cccc(NC(=O)Cc2nnc(-c3cnccn3)o2)c1 +461836,CCc1cc(NC(=O)Cc2nnc(-c3nccnc3)o2)ccc1,308.1153,[M-H]-,20.0,val,CCc1cccc(NC(=O)Cc2nnc(-c3cnccn3)o2)c1 +461837,CCc1cc(NC(=O)Cc2nnc(-c3nccnc3)o2)ccc1,310.12985,[M+H]+,20.0,val,CCc1cccc(NC(=O)Cc2nnc(-c3cnccn3)o2)c1 +461838,CCc1cc(NC(=O)Cc2nnc(-c3nccnc3)o2)ccc1,310.12985,[M+H]+,20.0,val,CCc1cccc(NC(=O)Cc2nnc(-c3cnccn3)o2)c1 +461839,CCc1cc(NC(=O)Cc2nnc(-c3nccnc3)o2)ccc1,310.12985,[M+H]+,60.0,val,CCc1cccc(NC(=O)Cc2nnc(-c3cnccn3)o2)c1 +461840,CCc1cc(NC(=O)Cc2nnc(-c3nccnc3)o2)ccc1,310.12985,[M+H]+,30.0,val,CCc1cccc(NC(=O)Cc2nnc(-c3cnccn3)o2)c1 +461841,CCc1cc(NC(=O)Cc2nnc(-c3nccnc3)o2)ccc1,310.12985,[M+H]+,20.0,val,CCc1cccc(NC(=O)Cc2nnc(-c3cnccn3)o2)c1 +461842,CCc1cccc(NC(=O)Cc2nnc(-c3cnccn3)o2)c1,308.1153,[M-H]-,20.0,val,CCc1cccc(NC(=O)Cc2nnc(-c3cnccn3)o2)c1 +461843,CCc1cccc(NC(=O)Cc2nnc(-c3cnccn3)o2)c1,308.1153,[M-H]-,20.0,val,CCc1cccc(NC(=O)Cc2nnc(-c3cnccn3)o2)c1 +461844,CCc1cccc(NC(=O)Cc2nnc(-c3cnccn3)o2)c1,308.1153,[M-H]-,60.0,val,CCc1cccc(NC(=O)Cc2nnc(-c3cnccn3)o2)c1 +461845,CCc1cccc(NC(=O)Cc2nnc(-c3cnccn3)o2)c1,308.1153,[M-H]-,30.0,val,CCc1cccc(NC(=O)Cc2nnc(-c3cnccn3)o2)c1 +461846,CCc1cccc(NC(=O)Cc2nnc(-c3cnccn3)o2)c1,308.1153,[M-H]-,20.0,val,CCc1cccc(NC(=O)Cc2nnc(-c3cnccn3)o2)c1 +461847,CCc1cccc(NC(=O)Cc2nnc(-c3cnccn3)o2)c1,308.1153,[M-H]-,30.0,val,CCc1cccc(NC(=O)Cc2nnc(-c3cnccn3)o2)c1 +461848,CCc1cccc(NC(=O)Cc2nnc(-c3cnccn3)o2)c1,308.1153,[M-H]-,20.0,val,CCc1cccc(NC(=O)Cc2nnc(-c3cnccn3)o2)c1 +461849,CCc1cccc(NC(=O)Cc2nnc(-c3cnccn3)o2)c1,308.1153,[M-H]-,60.0,val,CCc1cccc(NC(=O)Cc2nnc(-c3cnccn3)o2)c1 +461850,CCc1cccc(NC(=O)Cc2nnc(-c3cnccn3)o2)c1,344.09198,[M+Cl]-,20.0,val,CCc1cccc(NC(=O)Cc2nnc(-c3cnccn3)o2)c1 +461851,CCc1cccc(NC(=O)Cc2nnc(-c3cnccn3)o2)c1,344.09198,[M+Cl]-,20.0,val,CCc1cccc(NC(=O)Cc2nnc(-c3cnccn3)o2)c1 +461852,CCc1cccc(NC(=O)Cc2nnc(-c3cnccn3)o2)c1,344.09198,[M+Cl]-,60.0,val,CCc1cccc(NC(=O)Cc2nnc(-c3cnccn3)o2)c1 +461853,CCc1cccc(NC(=O)Cc2nnc(-c3cnccn3)o2)c1,344.09198,[M+Cl]-,15.0,val,CCc1cccc(NC(=O)Cc2nnc(-c3cnccn3)o2)c1 +461854,CCc1cccc(NC(=O)Cc2nnc(-c3cnccn3)o2)c1,344.09198,[M+Cl]-,20.0,val,CCc1cccc(NC(=O)Cc2nnc(-c3cnccn3)o2)c1 +461855,COc1cc(N2CCN(c3ccc(C#N)cn3)CC2=O)ccn1,308.1153,[M-H]-,20.0,val,COc1cc(N2CCN(c3ccc(C#N)cn3)CC2=O)ccn1 +461856,COc1cc(N2CCN(c3ccc(C#N)cn3)CC2=O)ccn1,308.1153,[M-H]-,20.0,val,COc1cc(N2CCN(c3ccc(C#N)cn3)CC2=O)ccn1 +461857,COc1cc(N2CCN(c3ccc(C#N)cn3)CC2=O)ccn1,308.1153,[M-H]-,60.0,val,COc1cc(N2CCN(c3ccc(C#N)cn3)CC2=O)ccn1 +461858,COc1cc(N2CCN(c3ccc(C#N)cn3)CC2=O)ccn1,308.1153,[M-H]-,30.0,val,COc1cc(N2CCN(c3ccc(C#N)cn3)CC2=O)ccn1 +461859,COc1cc(N2CCN(c3ccc(C#N)cn3)CC2=O)ccn1,308.1153,[M-H]-,20.0,val,COc1cc(N2CCN(c3ccc(C#N)cn3)CC2=O)ccn1 +461860,COc1cc(N2CCN(c3ccc(C#N)cn3)CC2=O)ccn1,354.12078,[M+FA]-,20.0,val,COc1cc(N2CCN(c3ccc(C#N)cn3)CC2=O)ccn1 +461861,COc1cc(N2CCN(c3ccc(C#N)cn3)CC2=O)ccn1,354.12078,[M+FA]-,20.0,val,COc1cc(N2CCN(c3ccc(C#N)cn3)CC2=O)ccn1 +461862,COc1cc(N2CCN(c3ccc(C#N)cn3)CC2=O)ccn1,354.12078,[M+FA]-,60.0,val,COc1cc(N2CCN(c3ccc(C#N)cn3)CC2=O)ccn1 +461863,COc1cc(N2CCN(c3ccc(C#N)cn3)CC2=O)ccn1,354.12078,[M+FA]-,15.0,val,COc1cc(N2CCN(c3ccc(C#N)cn3)CC2=O)ccn1 +461864,COc1cc(N2CCN(c3ccc(C#N)cn3)CC2=O)ccn1,354.12078,[M+FA]-,20.0,val,COc1cc(N2CCN(c3ccc(C#N)cn3)CC2=O)ccn1 +461865,O=C(NCCc1ccccc1)Nc1ccc2[nH]nnc(=O)c2c1,308.1153,[M-H]-,20.0,val,O=C(NCCc1ccccc1)Nc1ccc2[nH]nnc(=O)c2c1 +461866,O=C(NCCc1ccccc1)Nc1ccc2[nH]nnc(=O)c2c1,308.1153,[M-H]-,20.0,val,O=C(NCCc1ccccc1)Nc1ccc2[nH]nnc(=O)c2c1 +461867,O=C(NCCc1ccccc1)Nc1ccc2[nH]nnc(=O)c2c1,308.1153,[M-H]-,60.0,val,O=C(NCCc1ccccc1)Nc1ccc2[nH]nnc(=O)c2c1 +461868,O=C(NCCc1ccccc1)Nc1ccc2[nH]nnc(=O)c2c1,308.1153,[M-H]-,30.0,val,O=C(NCCc1ccccc1)Nc1ccc2[nH]nnc(=O)c2c1 +461869,O=C(NCCc1ccccc1)Nc1ccc2[nH]nnc(=O)c2c1,308.1153,[M-H]-,20.0,val,O=C(NCCc1ccccc1)Nc1ccc2[nH]nnc(=O)c2c1 +461870,O=C(NCCc1ccccc1)Nc1ccc2[nH]nnc(=O)c2c1,308.1153,[M-H]-,20.0,val,O=C(NCCc1ccccc1)Nc1ccc2[nH]nnc(=O)c2c1 +461871,O=C(NCCc1ccccc1)Nc1ccc2[nH]nnc(=O)c2c1,308.1153,[M-H]-,30.0,val,O=C(NCCc1ccccc1)Nc1ccc2[nH]nnc(=O)c2c1 +461872,O=C(NCCc1ccccc1)Nc1ccc2[nH]nnc(=O)c2c1,308.1153,[M-H]-,60.0,val,O=C(NCCc1ccccc1)Nc1ccc2[nH]nnc(=O)c2c1 +461873,O=C(NCCc1ccccc1)Nc1ccc2[nH]nnc(=O)c2c1,354.12078,[M+FA]-,20.0,val,O=C(NCCc1ccccc1)Nc1ccc2[nH]nnc(=O)c2c1 +461874,O=C(NCCc1ccccc1)Nc1ccc2[nH]nnc(=O)c2c1,354.12078,[M+FA]-,20.0,val,O=C(NCCc1ccccc1)Nc1ccc2[nH]nnc(=O)c2c1 +461875,O=C(NCCc1ccccc1)Nc1ccc2[nH]nnc(=O)c2c1,354.12078,[M+FA]-,60.0,val,O=C(NCCc1ccccc1)Nc1ccc2[nH]nnc(=O)c2c1 +461876,O=C(NCCc1ccccc1)Nc1ccc2[nH]nnc(=O)c2c1,354.12078,[M+FA]-,15.0,val,O=C(NCCc1ccccc1)Nc1ccc2[nH]nnc(=O)c2c1 +461877,O=C(NCCc1ccccc1)Nc1ccc2[nH]nnc(=O)c2c1,354.12078,[M+FA]-,20.0,val,O=C(NCCc1ccccc1)Nc1ccc2[nH]nnc(=O)c2c1 +461878,O=c1nc(-c2ccccc2)[nH]c2nc(N3CCOCC3)ncc12,308.1153,[M-H]-,20.0,val,O=c1nc(-c2ccccc2)[nH]c2nc(N3CCOCC3)ncc12 +461879,O=c1nc(-c2ccccc2)[nH]c2nc(N3CCOCC3)ncc12,308.1153,[M-H]-,20.0,val,O=c1nc(-c2ccccc2)[nH]c2nc(N3CCOCC3)ncc12 +461880,O=c1nc(-c2ccccc2)[nH]c2nc(N3CCOCC3)ncc12,308.1153,[M-H]-,60.0,val,O=c1nc(-c2ccccc2)[nH]c2nc(N3CCOCC3)ncc12 +461881,O=c1nc(-c2ccccc2)[nH]c2nc(N3CCOCC3)ncc12,308.1153,[M-H]-,60.0,val,O=c1nc(-c2ccccc2)[nH]c2nc(N3CCOCC3)ncc12 +461882,COc1ccccc1/C=N/NC(=O)Cn1nc2ccccc2n1,308.1153,[M-H]-,20.0,val,COc1ccccc1/C=N/NC(=O)Cn1nc2ccccc2n1 +461883,COc1ccccc1/C=N/NC(=O)Cn1nc2ccccc2n1,308.1153,[M-H]-,20.0,val,COc1ccccc1/C=N/NC(=O)Cn1nc2ccccc2n1 +461884,COc1ccccc1/C=N/NC(=O)Cn1nc2ccccc2n1,308.1153,[M-H]-,60.0,val,COc1ccccc1/C=N/NC(=O)Cn1nc2ccccc2n1 +461885,COc1ccccc1/C=N/NC(=O)Cn1nc2ccccc2n1,308.1153,[M-H]-,30.0,val,COc1ccccc1/C=N/NC(=O)Cn1nc2ccccc2n1 +461886,COc1ccccc1/C=N/NC(=O)Cn1nc2ccccc2n1,308.1153,[M-H]-,20.0,val,COc1ccccc1/C=N/NC(=O)Cn1nc2ccccc2n1 +461887,COc1ccccc1/C=N/NC(=O)Cn1nc2ccccc2n1,308.1153,[M-H]-,20.0,val,COc1ccccc1/C=N/NC(=O)Cn1nc2ccccc2n1 +461888,COc1ccccc1/C=N/NC(=O)Cn1nc2ccccc2n1,308.1153,[M-H]-,30.0,val,COc1ccccc1/C=N/NC(=O)Cn1nc2ccccc2n1 +461889,COc1ccccc1/C=N/NC(=O)Cn1nc2ccccc2n1,308.1153,[M-H]-,60.0,val,COc1ccccc1/C=N/NC(=O)Cn1nc2ccccc2n1 +461890,COc1ccccc1/C=N/NC(=O)Cn1nc2ccccc2n1,344.09198,[M+Cl]-,20.0,val,COc1ccccc1/C=N/NC(=O)Cn1nc2ccccc2n1 +461891,COc1ccccc1/C=N/NC(=O)Cn1nc2ccccc2n1,344.09198,[M+Cl]-,20.0,val,COc1ccccc1/C=N/NC(=O)Cn1nc2ccccc2n1 +461892,COc1ccccc1/C=N/NC(=O)Cn1nc2ccccc2n1,344.09198,[M+Cl]-,60.0,val,COc1ccccc1/C=N/NC(=O)Cn1nc2ccccc2n1 +461893,COc1ccccc1/C=N/NC(=O)Cn1nc2ccccc2n1,344.09198,[M+Cl]-,20.0,val,COc1ccccc1/C=N/NC(=O)Cn1nc2ccccc2n1 +461894,c1ccc(-c2nc(-c3ccnc(N4CCOCC4)c3)no2)nc1,310.12985,[M+H]+,20.0,val,c1ccc(-c2nc(-c3ccnc(N4CCOCC4)c3)no2)nc1 +461895,c1ccc(-c2nc(-c3ccnc(N4CCOCC4)c3)no2)nc1,310.12985,[M+H]+,20.0,val,c1ccc(-c2nc(-c3ccnc(N4CCOCC4)c3)no2)nc1 +461896,c1ccc(-c2nc(-c3ccnc(N4CCOCC4)c3)no2)nc1,310.12985,[M+H]+,45.0,val,c1ccc(-c2nc(-c3ccnc(N4CCOCC4)c3)no2)nc1 +461897,c1ccc(-c2nc(-c3ccnc(N4CCOCC4)c3)no2)nc1,310.12985,[M+H]+,60.0,val,c1ccc(-c2nc(-c3ccnc(N4CCOCC4)c3)no2)nc1 +461898,c1ccc(-c2nc(-c3ccnc(N4CCOCC4)c3)no2)nc1,310.12985,[M+H]+,20.0,val,c1ccc(-c2nc(-c3ccnc(N4CCOCC4)c3)no2)nc1 +461899,c1ccc(-c2nc(-c3ccnc(N4CCOCC4)c3)no2)nc1,310.12985,[M+H]+,60.0,val,c1ccc(-c2nc(-c3ccnc(N4CCOCC4)c3)no2)nc1 +461900,c1ccc(-c2nc(-c3ccnc(N4CCOCC4)c3)no2)nc1,310.12985,[M+H]+,45.0,val,c1ccc(-c2nc(-c3ccnc(N4CCOCC4)c3)no2)nc1 +461901,c1ccc(-c2nc(-c3ccnc(N4CCOCC4)c3)no2)nc1,310.12985,[M+H]+,20.0,val,c1ccc(-c2nc(-c3ccnc(N4CCOCC4)c3)no2)nc1 +461902,O=C(NCCOc1ccccc1)c1ccc(-n2cccn2)nn1,310.12985,[M+H]+,20.0,val,O=C(NCCOc1ccccc1)c1ccc(-n2cccn2)nn1 +461903,O=C(NCCOc1ccccc1)c1ccc(-n2cccn2)nn1,310.12985,[M+H]+,20.0,val,O=C(NCCOc1ccccc1)c1ccc(-n2cccn2)nn1 +461904,O=C(NCCOc1ccccc1)c1ccc(-n2cccn2)nn1,310.12985,[M+H]+,60.0,val,O=C(NCCOc1ccccc1)c1ccc(-n2cccn2)nn1 +461905,O=C(NCCOc1ccccc1)c1ccc(-n2cccn2)nn1,310.12985,[M+H]+,30.0,val,O=C(NCCOc1ccccc1)c1ccc(-n2cccn2)nn1 +461906,O=C(NCCOc1ccccc1)c1ccc(-n2cccn2)nn1,310.12985,[M+H]+,20.0,val,O=C(NCCOc1ccccc1)c1ccc(-n2cccn2)nn1 +461907,COc1ccccc1/C=N/NC(=O)Cn1nc2ccccc2n1,310.12985,[M+H]+,30.0,val,COc1ccccc1/C=N/NC(=O)Cn1nc2ccccc2n1 +461908,COc1ccccc1/C=N/NC(=O)Cn1nc2ccccc2n1,310.12985,[M+H]+,30.0,val,COc1ccccc1/C=N/NC(=O)Cn1nc2ccccc2n1 +461909,COc1ccccc1/C=N/NC(=O)Cn1nc2ccccc2n1,310.12985,[M+H]+,20.0,val,COc1ccccc1/C=N/NC(=O)Cn1nc2ccccc2n1 +461910,COc1ccccc1/C=N/NC(=O)Cn1nc2ccccc2n1,310.12985,[M+H]+,60.0,val,COc1ccccc1/C=N/NC(=O)Cn1nc2ccccc2n1 +461911,COc1ccccc1/C=N/NC(=O)Cn1nc2ccccc2n1,310.12985,[M+H]+,30.0,val,COc1ccccc1/C=N/NC(=O)Cn1nc2ccccc2n1 +461912,O=C(NCCc1ccccc1)Nc1ccc2[nH]nnc(=O)c2c1,310.12985,[M+H]+,20.0,val,O=C(NCCc1ccccc1)Nc1ccc2[nH]nnc(=O)c2c1 +461913,O=C(NCCc1ccccc1)Nc1ccc2[nH]nnc(=O)c2c1,310.12985,[M+H]+,20.0,val,O=C(NCCc1ccccc1)Nc1ccc2[nH]nnc(=O)c2c1 +461914,O=C(NCCc1ccccc1)Nc1ccc2[nH]nnc(=O)c2c1,310.12985,[M+H]+,60.0,val,O=C(NCCc1ccccc1)Nc1ccc2[nH]nnc(=O)c2c1 +461915,O=C(NCCc1ccccc1)Nc1ccc2[nH]nnc(=O)c2c1,310.12985,[M+H]+,30.0,val,O=C(NCCc1ccccc1)Nc1ccc2[nH]nnc(=O)c2c1 +461916,O=C(NCCc1ccccc1)Nc1ccc2[nH]nnc(=O)c2c1,310.12985,[M+H]+,20.0,val,O=C(NCCc1ccccc1)Nc1ccc2[nH]nnc(=O)c2c1 +461917,O=C(NCCc1ccccc1)Nc1ccc2[nH]nnc(=O)c2c1,310.12985,[M+H]+,60.0,val,O=C(NCCc1ccccc1)Nc1ccc2[nH]nnc(=O)c2c1 +461918,O=C(NCCc1ccccc1)Nc1ccc2[nH]nnc(=O)c2c1,310.12985,[M+H]+,30.0,val,O=C(NCCc1ccccc1)Nc1ccc2[nH]nnc(=O)c2c1 +461919,O=C(NCCc1ccccc1)Nc1ccc2[nH]nnc(=O)c2c1,310.12985,[M+H]+,20.0,val,O=C(NCCc1ccccc1)Nc1ccc2[nH]nnc(=O)c2c1 +461920,COc1cc(N2CCN(c3ccc(C#N)cn3)CC2=O)ccn1,310.12985,[M+H]+,20.0,val,COc1cc(N2CCN(c3ccc(C#N)cn3)CC2=O)ccn1 +461921,COc1cc(N2CCN(c3ccc(C#N)cn3)CC2=O)ccn1,310.12985,[M+H]+,20.0,val,COc1cc(N2CCN(c3ccc(C#N)cn3)CC2=O)ccn1 +461922,COc1cc(N2CCN(c3ccc(C#N)cn3)CC2=O)ccn1,310.12985,[M+H]+,60.0,val,COc1cc(N2CCN(c3ccc(C#N)cn3)CC2=O)ccn1 +461923,COc1cc(N2CCN(c3ccc(C#N)cn3)CC2=O)ccn1,310.12985,[M+H]+,30.0,val,COc1cc(N2CCN(c3ccc(C#N)cn3)CC2=O)ccn1 +461924,COc1cc(N2CCN(c3ccc(C#N)cn3)CC2=O)ccn1,310.12985,[M+H]+,20.0,val,COc1cc(N2CCN(c3ccc(C#N)cn3)CC2=O)ccn1 +461925,COc1cc(N2CCN(c3ccc(C#N)cn3)CC2=O)ccn1,310.12985,[M+H]+,60.0,val,COc1cc(N2CCN(c3ccc(C#N)cn3)CC2=O)ccn1 +461926,COc1cc(N2CCN(c3ccc(C#N)cn3)CC2=O)ccn1,310.12985,[M+H]+,30.0,val,COc1cc(N2CCN(c3ccc(C#N)cn3)CC2=O)ccn1 +461927,COc1cc(N2CCN(c3ccc(C#N)cn3)CC2=O)ccn1,310.12985,[M+H]+,20.0,val,COc1cc(N2CCN(c3ccc(C#N)cn3)CC2=O)ccn1 +461928,CCc1cccc(NC(=O)Cc2nnc(-c3cnccn3)o2)c1,310.12985,[M+H]+,20.0,val,CCc1cccc(NC(=O)Cc2nnc(-c3cnccn3)o2)c1 +461929,CCc1cccc(NC(=O)Cc2nnc(-c3cnccn3)o2)c1,310.12985,[M+H]+,20.0,val,CCc1cccc(NC(=O)Cc2nnc(-c3cnccn3)o2)c1 +461930,CCc1cccc(NC(=O)Cc2nnc(-c3cnccn3)o2)c1,310.12985,[M+H]+,60.0,val,CCc1cccc(NC(=O)Cc2nnc(-c3cnccn3)o2)c1 +461931,CCc1cccc(NC(=O)Cc2nnc(-c3cnccn3)o2)c1,310.12985,[M+H]+,30.0,val,CCc1cccc(NC(=O)Cc2nnc(-c3cnccn3)o2)c1 +461932,CCc1cccc(NC(=O)Cc2nnc(-c3cnccn3)o2)c1,310.12985,[M+H]+,20.0,val,CCc1cccc(NC(=O)Cc2nnc(-c3cnccn3)o2)c1 +461933,CCc1cccc(NC(=O)Cc2nnc(-c3cnccn3)o2)c1,310.12985,[M+H]+,60.0,val,CCc1cccc(NC(=O)Cc2nnc(-c3cnccn3)o2)c1 +461934,CCc1cccc(NC(=O)Cc2nnc(-c3cnccn3)o2)c1,310.12985,[M+H]+,30.0,val,CCc1cccc(NC(=O)Cc2nnc(-c3cnccn3)o2)c1 +461935,CCc1cccc(NC(=O)Cc2nnc(-c3cnccn3)o2)c1,310.12985,[M+H]+,20.0,val,CCc1cccc(NC(=O)Cc2nnc(-c3cnccn3)o2)c1 +461936,CCOC(=O)c1cnn(-c2ccc(-c3ccccc3)nn2)c1N,310.12985,[M+H]+,30.0,val,CCOC(=O)c1cnn(-c2ccc(-c3ccccc3)nn2)c1N +461937,CCOC(=O)c1cnn(-c2ccc(-c3ccccc3)nn2)c1N,310.12985,[M+H]+,30.0,val,CCOC(=O)c1cnn(-c2ccc(-c3ccccc3)nn2)c1N +461938,CCOC(=O)c1cnn(-c2ccc(-c3ccccc3)nn2)c1N,310.12985,[M+H]+,20.0,val,CCOC(=O)c1cnn(-c2ccc(-c3ccccc3)nn2)c1N +461939,CCOC(=O)c1cnn(-c2ccc(-c3ccccc3)nn2)c1N,310.12985,[M+H]+,60.0,val,CCOC(=O)c1cnn(-c2ccc(-c3ccccc3)nn2)c1N +461940,CCOC(=O)c1cnn(-c2ccc(-c3ccccc3)nn2)c1N,310.12985,[M+H]+,30.0,val,CCOC(=O)c1cnn(-c2ccc(-c3ccccc3)nn2)c1N +461941,O=C(NCc1cccnc1)NCc1nccnc1-c1ccco1,310.12985,[M+H]+,20.0,val,O=C(NCc1cccnc1)NCc1nccnc1-c1ccco1 +461942,O=C(NCc1cccnc1)NCc1nccnc1-c1ccco1,310.12985,[M+H]+,20.0,val,O=C(NCc1cccnc1)NCc1nccnc1-c1ccco1 +461943,O=C(NCc1cccnc1)NCc1nccnc1-c1ccco1,310.12985,[M+H]+,60.0,val,O=C(NCc1cccnc1)NCc1nccnc1-c1ccco1 +461944,O=C(NCc1cccnc1)NCc1nccnc1-c1ccco1,310.12985,[M+H]+,15.0,val,O=C(NCc1cccnc1)NCc1nccnc1-c1ccco1 +461945,O=C(NCc1cccnc1)NCc1nccnc1-c1ccco1,310.12985,[M+H]+,20.0,val,O=C(NCc1cccnc1)NCc1nccnc1-c1ccco1 +461946,O=c1nc(-c2ccccc2)[nH]c2nc(N3CCOCC3)ncc12,310.12985,[M+H]+,20.0,val,O=c1nc(-c2ccccc2)[nH]c2nc(N3CCOCC3)ncc12 +461947,O=c1nc(-c2ccccc2)[nH]c2nc(N3CCOCC3)ncc12,310.12985,[M+H]+,20.0,val,O=c1nc(-c2ccccc2)[nH]c2nc(N3CCOCC3)ncc12 +461948,O=c1nc(-c2ccccc2)[nH]c2nc(N3CCOCC3)ncc12,310.12985,[M+H]+,60.0,val,O=c1nc(-c2ccccc2)[nH]c2nc(N3CCOCC3)ncc12 +461949,O=c1nc(-c2ccccc2)[nH]c2nc(N3CCOCC3)ncc12,310.12985,[M+H]+,20.0,val,O=c1nc(-c2ccccc2)[nH]c2nc(N3CCOCC3)ncc12 +461950,O=c1nc(-c2ccccc2)[nH]c2nc(N3CCOCC3)ncc12,310.12985,[M+H]+,60.0,val,O=c1nc(-c2ccccc2)[nH]c2nc(N3CCOCC3)ncc12 +461951,CCOc1c(S(=O)(=O)NC(=O)c2ccc(-n3cnnc3)cc2)cccn1,372.0772,[M-H]-,20.0,val,CCOc1ncccc1S(=O)(=O)NC(=O)c1ccc(-n2cnnc2)cc1 +461952,CCOc1c(S(=O)(=O)NC(=O)c2ccc(-n3cnnc3)cc2)cccn1,372.0772,[M-H]-,20.0,val,CCOc1ncccc1S(=O)(=O)NC(=O)c1ccc(-n2cnnc2)cc1 +461953,CCOc1c(S(=O)(=O)NC(=O)c2ccc(-n3cnnc3)cc2)cccn1,372.0772,[M-H]-,60.0,val,CCOc1ncccc1S(=O)(=O)NC(=O)c1ccc(-n2cnnc2)cc1 +461954,CCOc1c(S(=O)(=O)NC(=O)c2ccc(-n3cnnc3)cc2)cccn1,372.0772,[M-H]-,20.0,val,CCOc1ncccc1S(=O)(=O)NC(=O)c1ccc(-n2cnnc2)cc1 +461955,CCOc1c(S(=O)(=O)NC(=O)c2ccc(-n3cnnc3)cc2)cccn1,372.0772,[M-H]-,45.0,val,CCOc1ncccc1S(=O)(=O)NC(=O)c1ccc(-n2cnnc2)cc1 +461956,CCOc1c(S(=O)(=O)NC(=O)c2ccc(-n3cnnc3)cc2)cccn1,372.0772,[M-H]-,60.0,val,CCOc1ncccc1S(=O)(=O)NC(=O)c1ccc(-n2cnnc2)cc1 +461957,CCOc1c(S(=O)(=O)NC(=O)c2ccc(-n3cnnc3)cc2)cccn1,372.0772,[M-H]-,20.0,val,CCOc1ncccc1S(=O)(=O)NC(=O)c1ccc(-n2cnnc2)cc1 +461958,CCOc1c(S(=O)(=O)NC(=O)c2ccc(-n3cnnc3)cc2)cccn1,372.0772,[M-H]-,45.0,val,CCOc1ncccc1S(=O)(=O)NC(=O)c1ccc(-n2cnnc2)cc1 +461959,CCOc1c(S(=O)(=O)NC(=O)c2ccc(-n3cnnc3)cc2)cccn1,374.09175,[M+H]+,20.0,val,CCOc1ncccc1S(=O)(=O)NC(=O)c1ccc(-n2cnnc2)cc1 +461960,CCOc1c(S(=O)(=O)NC(=O)c2ccc(-n3cnnc3)cc2)cccn1,374.09175,[M+H]+,20.0,val,CCOc1ncccc1S(=O)(=O)NC(=O)c1ccc(-n2cnnc2)cc1 +461961,CCOc1c(S(=O)(=O)NC(=O)c2ccc(-n3cnnc3)cc2)cccn1,374.09175,[M+H]+,60.0,val,CCOc1ncccc1S(=O)(=O)NC(=O)c1ccc(-n2cnnc2)cc1 +461962,CCOc1c(S(=O)(=O)NC(=O)c2ccc(-n3cnnc3)cc2)cccn1,374.09175,[M+H]+,20.0,val,CCOc1ncccc1S(=O)(=O)NC(=O)c1ccc(-n2cnnc2)cc1 +461963,CCOc1c(S(=O)(=O)NC(=O)c2ccc(-n3cnnc3)cc2)cccn1,374.09175,[M+H]+,45.0,val,CCOc1ncccc1S(=O)(=O)NC(=O)c1ccc(-n2cnnc2)cc1 +461964,O=C(CNc1c2ccsc2nc(-c2ccccn2)n1)NC1CC1,324.09246,[M-H]-,20.0,val,O=C(CNc1nc(-c2ccccn2)nc2sccc12)NC1CC1 +461965,O=C(CNc1c2ccsc2nc(-c2ccccn2)n1)NC1CC1,324.09246,[M-H]-,20.0,val,O=C(CNc1nc(-c2ccccn2)nc2sccc12)NC1CC1 +461966,O=C(CNc1c2ccsc2nc(-c2ccccn2)n1)NC1CC1,324.09246,[M-H]-,60.0,val,O=C(CNc1nc(-c2ccccn2)nc2sccc12)NC1CC1 +461967,O=C(CNc1c2ccsc2nc(-c2ccccn2)n1)NC1CC1,324.09246,[M-H]-,30.0,val,O=C(CNc1nc(-c2ccccn2)nc2sccc12)NC1CC1 +461968,O=C(CNc1c2ccsc2nc(-c2ccccn2)n1)NC1CC1,324.09246,[M-H]-,20.0,val,O=C(CNc1nc(-c2ccccn2)nc2sccc12)NC1CC1 +461969,O=C(CNc1c2ccsc2nc(-c2ccccn2)n1)NC1CC1,324.09246,[M-H]-,60.0,val,O=C(CNc1nc(-c2ccccn2)nc2sccc12)NC1CC1 +461970,O=C(CNc1c2ccsc2nc(-c2ccccn2)n1)NC1CC1,324.09246,[M-H]-,30.0,val,O=C(CNc1nc(-c2ccccn2)nc2sccc12)NC1CC1 +461971,O=C(CNc1c2ccsc2nc(-c2ccccn2)n1)NC1CC1,324.09246,[M-H]-,20.0,val,O=C(CNc1nc(-c2ccccn2)nc2sccc12)NC1CC1 +461972,O=C(CNc1c2ccsc2nc(-c2ccccn2)n1)NC1CC1,360.06913,[M+Cl]-,20.0,val,O=C(CNc1nc(-c2ccccn2)nc2sccc12)NC1CC1 +461973,O=C(CNc1c2ccsc2nc(-c2ccccn2)n1)NC1CC1,360.06913,[M+Cl]-,20.0,val,O=C(CNc1nc(-c2ccccn2)nc2sccc12)NC1CC1 +461974,O=C(CNc1c2ccsc2nc(-c2ccccn2)n1)NC1CC1,360.06913,[M+Cl]-,60.0,val,O=C(CNc1nc(-c2ccccn2)nc2sccc12)NC1CC1 +461975,O=C(CNc1c2ccsc2nc(-c2ccccn2)n1)NC1CC1,360.06913,[M+Cl]-,15.0,val,O=C(CNc1nc(-c2ccccn2)nc2sccc12)NC1CC1 +461976,Cc1cnc(C(=O)NCCc2nc(-c3ccccn3)cs2)cn1,326.10701,[M+H]+,20.0,val,Cc1cnc(C(=O)NCCc2nc(-c3ccccn3)cs2)cn1 +461977,Cc1cnc(C(=O)NCCc2nc(-c3ccccn3)cs2)cn1,326.10701,[M+H]+,20.0,val,Cc1cnc(C(=O)NCCc2nc(-c3ccccn3)cs2)cn1 +461978,Cc1cnc(C(=O)NCCc2nc(-c3ccccn3)cs2)cn1,326.10701,[M+H]+,60.0,val,Cc1cnc(C(=O)NCCc2nc(-c3ccccn3)cs2)cn1 +461979,Cc1cnc(C(=O)NCCc2nc(-c3ccccn3)cs2)cn1,326.10701,[M+H]+,30.0,val,Cc1cnc(C(=O)NCCc2nc(-c3ccccn3)cs2)cn1 +461980,Cc1cnc(C(=O)NCCc2nc(-c3ccccn3)cs2)cn1,326.10701,[M+H]+,20.0,val,Cc1cnc(C(=O)NCCc2nc(-c3ccccn3)cs2)cn1 +461981,Cc1cnc(C(=O)NCCc2nc(-c3ccccn3)cs2)cn1,326.10701,[M+H]+,60.0,val,Cc1cnc(C(=O)NCCc2nc(-c3ccccn3)cs2)cn1 +461982,Cc1cnc(C(=O)NCCc2nc(-c3ccccn3)cs2)cn1,326.10701,[M+H]+,30.0,val,Cc1cnc(C(=O)NCCc2nc(-c3ccccn3)cs2)cn1 +461983,Cc1cnc(C(=O)NCCc2nc(-c3ccccn3)cs2)cn1,326.10701,[M+H]+,20.0,val,Cc1cnc(C(=O)NCCc2nc(-c3ccccn3)cs2)cn1 +461984,O=C(CNc1c2ccsc2nc(-c2ccccn2)n1)NC1CC1,326.10701,[M+H]+,20.0,val,O=C(CNc1nc(-c2ccccn2)nc2sccc12)NC1CC1 +461985,O=C(CNc1c2ccsc2nc(-c2ccccn2)n1)NC1CC1,326.10701,[M+H]+,20.0,val,O=C(CNc1nc(-c2ccccn2)nc2sccc12)NC1CC1 +461986,O=C(CNc1c2ccsc2nc(-c2ccccn2)n1)NC1CC1,326.10701,[M+H]+,60.0,val,O=C(CNc1nc(-c2ccccn2)nc2sccc12)NC1CC1 +461987,O=C(CNc1c2ccsc2nc(-c2ccccn2)n1)NC1CC1,326.10701,[M+H]+,30.0,val,O=C(CNc1nc(-c2ccccn2)nc2sccc12)NC1CC1 +461988,O=C(CNc1c2ccsc2nc(-c2ccccn2)n1)NC1CC1,326.10701,[M+H]+,20.0,val,O=C(CNc1nc(-c2ccccn2)nc2sccc12)NC1CC1 +461989,O=C(CNc1c2ccsc2nc(-c2ccccn2)n1)NC1CC1,326.10701,[M+H]+,60.0,val,O=C(CNc1nc(-c2ccccn2)nc2sccc12)NC1CC1 +461990,O=C(CNc1c2ccsc2nc(-c2ccccn2)n1)NC1CC1,326.10701,[M+H]+,30.0,val,O=C(CNc1nc(-c2ccccn2)nc2sccc12)NC1CC1 +461991,O=C(CNc1c2ccsc2nc(-c2ccccn2)n1)NC1CC1,326.10701,[M+H]+,20.0,val,O=C(CNc1nc(-c2ccccn2)nc2sccc12)NC1CC1 +461992,CN(C)c1ncc(NC(=O)c2nc(-c3ccccc3)cs2)cn1,326.10701,[M+H]+,20.0,val,CN(C)c1ncc(NC(=O)c2nc(-c3ccccc3)cs2)cn1 +461993,CN(C)c1ncc(NC(=O)c2nc(-c3ccccc3)cs2)cn1,326.10701,[M+H]+,20.0,val,CN(C)c1ncc(NC(=O)c2nc(-c3ccccc3)cs2)cn1 +461994,CN(C)c1ncc(NC(=O)c2nc(-c3ccccc3)cs2)cn1,326.10701,[M+H]+,60.0,val,CN(C)c1ncc(NC(=O)c2nc(-c3ccccc3)cs2)cn1 +461995,CN(C)c1ncc(NC(=O)c2nc(-c3ccccc3)cs2)cn1,326.10701,[M+H]+,30.0,val,CN(C)c1ncc(NC(=O)c2nc(-c3ccccc3)cs2)cn1 +461996,CN(C)c1ncc(NC(=O)c2nc(-c3ccccc3)cs2)cn1,326.10701,[M+H]+,20.0,val,CN(C)c1ncc(NC(=O)c2nc(-c3ccccc3)cs2)cn1 +461997,CN(C)c1ncc(NC(=O)c2nc(-c3ccccc3)cs2)cn1,326.10701,[M+H]+,60.0,val,CN(C)c1ncc(NC(=O)c2nc(-c3ccccc3)cs2)cn1 +461998,CN(C)c1ncc(NC(=O)c2nc(-c3ccccc3)cs2)cn1,326.10701,[M+H]+,30.0,val,CN(C)c1ncc(NC(=O)c2nc(-c3ccccc3)cs2)cn1 +461999,CN(C)c1ncc(NC(=O)c2nc(-c3ccccc3)cs2)cn1,326.10701,[M+H]+,20.0,val,CN(C)c1ncc(NC(=O)c2nc(-c3ccccc3)cs2)cn1 +462000,O=C(Cc1cccnc1)NC1CN(c2ncnc3ccsc23)C1,324.09246,[M-H]-,20.0,val,O=C(Cc1cccnc1)NC1CN(c2ncnc3ccsc23)C1 +462001,O=C(Cc1cccnc1)NC1CN(c2ncnc3ccsc23)C1,324.09246,[M-H]-,20.0,val,O=C(Cc1cccnc1)NC1CN(c2ncnc3ccsc23)C1 +462002,O=C(Cc1cccnc1)NC1CN(c2ncnc3ccsc23)C1,324.09246,[M-H]-,60.0,val,O=C(Cc1cccnc1)NC1CN(c2ncnc3ccsc23)C1 +462003,O=C(Cc1cccnc1)NC1CN(c2ncnc3ccsc23)C1,324.09246,[M-H]-,30.0,val,O=C(Cc1cccnc1)NC1CN(c2ncnc3ccsc23)C1 +462004,O=C(Cc1cccnc1)NC1CN(c2ncnc3ccsc23)C1,324.09246,[M-H]-,20.0,val,O=C(Cc1cccnc1)NC1CN(c2ncnc3ccsc23)C1 +462005,O=C(Cc1cccnc1)NC1CN(c2ncnc3ccsc23)C1,324.09246,[M-H]-,20.0,val,O=C(Cc1cccnc1)NC1CN(c2ncnc3ccsc23)C1 +462006,O=C(Cc1cccnc1)NC1CN(c2ncnc3ccsc23)C1,324.09246,[M-H]-,30.0,val,O=C(Cc1cccnc1)NC1CN(c2ncnc3ccsc23)C1 +462007,O=C(Cc1cccnc1)NC1CN(c2ncnc3ccsc23)C1,324.09246,[M-H]-,60.0,val,O=C(Cc1cccnc1)NC1CN(c2ncnc3ccsc23)C1 +462008,O=C(Cc1cccnc1)NC1CN(c2ncnc3ccsc23)C1,360.06913,[M+Cl]-,20.0,val,O=C(Cc1cccnc1)NC1CN(c2ncnc3ccsc23)C1 +462009,O=C(Cc1cccnc1)NC1CN(c2ncnc3ccsc23)C1,360.06913,[M+Cl]-,15.0,val,O=C(Cc1cccnc1)NC1CN(c2ncnc3ccsc23)C1 +462010,O=C(Cc1cccnc1)NC1CN(c2ncnc3ccsc23)C1,360.06913,[M+Cl]-,15.0,val,O=C(Cc1cccnc1)NC1CN(c2ncnc3ccsc23)C1 +462011,O=C(Cc1cccnc1)NC1CN(c2ncnc3ccsc23)C1,370.09793,[M+FA]-,20.0,val,O=C(Cc1cccnc1)NC1CN(c2ncnc3ccsc23)C1 +462012,O=C(Cc1cccnc1)NC1CN(c2ncnc3ccsc23)C1,370.09793,[M+FA]-,20.0,val,O=C(Cc1cccnc1)NC1CN(c2ncnc3ccsc23)C1 +462013,O=C(Cc1cccnc1)NC1CN(c2ncnc3ccsc23)C1,370.09793,[M+FA]-,60.0,val,O=C(Cc1cccnc1)NC1CN(c2ncnc3ccsc23)C1 +462014,O=C(Cc1cccnc1)NC1CN(c2ncnc3ccsc23)C1,370.09793,[M+FA]-,15.0,val,O=C(Cc1cccnc1)NC1CN(c2ncnc3ccsc23)C1 +462015,O=C(Cc1cccnc1)NC1CN(c2ncnc3ccsc23)C1,370.09793,[M+FA]-,20.0,val,O=C(Cc1cccnc1)NC1CN(c2ncnc3ccsc23)C1 +462016,O=C(c1ccc2snnc2c1)N1CCN(c2ccccn2)CC1,326.10701,[M+H]+,20.0,val,O=C(c1ccc2snnc2c1)N1CCN(c2ccccn2)CC1 +462017,O=C(c1ccc2snnc2c1)N1CCN(c2ccccn2)CC1,326.10701,[M+H]+,20.0,val,O=C(c1ccc2snnc2c1)N1CCN(c2ccccn2)CC1 +462018,O=C(c1ccc2snnc2c1)N1CCN(c2ccccn2)CC1,326.10701,[M+H]+,60.0,val,O=C(c1ccc2snnc2c1)N1CCN(c2ccccn2)CC1 +462019,O=C(c1ccc2snnc2c1)N1CCN(c2ccccn2)CC1,326.10701,[M+H]+,30.0,val,O=C(c1ccc2snnc2c1)N1CCN(c2ccccn2)CC1 +462020,O=C(c1ccc2snnc2c1)N1CCN(c2ccccn2)CC1,326.10701,[M+H]+,20.0,val,O=C(c1ccc2snnc2c1)N1CCN(c2ccccn2)CC1 +462021,Cc1occc1-c1nnc2sc(-c3cccc(N(C)C)c3)nn12,326.10701,[M+H]+,20.0,val,Cc1occc1-c1nnc2sc(-c3cccc(N(C)C)c3)nn12 +462022,Cc1occc1-c1nnc2sc(-c3cccc(N(C)C)c3)nn12,326.10701,[M+H]+,20.0,val,Cc1occc1-c1nnc2sc(-c3cccc(N(C)C)c3)nn12 +462023,Cc1occc1-c1nnc2sc(-c3cccc(N(C)C)c3)nn12,326.10701,[M+H]+,45.0,val,Cc1occc1-c1nnc2sc(-c3cccc(N(C)C)c3)nn12 +462024,Cc1occc1-c1nnc2sc(-c3cccc(N(C)C)c3)nn12,326.10701,[M+H]+,60.0,val,Cc1occc1-c1nnc2sc(-c3cccc(N(C)C)c3)nn12 +462025,Cc1occc1-c1nnc2sc(-c3cccc(N(C)C)c3)nn12,326.10701,[M+H]+,20.0,val,Cc1occc1-c1nnc2sc(-c3cccc(N(C)C)c3)nn12 +462026,Cc1nnc(N2CC(NC(=O)c3ccc4ccccc4n3)C2)s1,326.10701,[M+H]+,20.0,val,Cc1nnc(N2CC(NC(=O)c3ccc4ccccc4n3)C2)s1 +462027,Cc1nnc(N2CC(NC(=O)c3ccc4ccccc4n3)C2)s1,326.10701,[M+H]+,20.0,val,Cc1nnc(N2CC(NC(=O)c3ccc4ccccc4n3)C2)s1 +462028,Cc1nnc(N2CC(NC(=O)c3ccc4ccccc4n3)C2)s1,326.10701,[M+H]+,30.0,val,Cc1nnc(N2CC(NC(=O)c3ccc4ccccc4n3)C2)s1 +462029,Cc1nnc(N2CC(NC(=O)c3ccc4ccccc4n3)C2)s1,326.10701,[M+H]+,60.0,val,Cc1nnc(N2CC(NC(=O)c3ccc4ccccc4n3)C2)s1 +462030,Cc1nnc(N2CC(NC(=O)c3ccc4ccccc4n3)C2)s1,326.10701,[M+H]+,15.0,val,Cc1nnc(N2CC(NC(=O)c3ccc4ccccc4n3)C2)s1 +462031,Cc1nnc(N2CC(NC(=O)c3ccc4ccccc4n3)C2)s1,326.10701,[M+H]+,20.0,val,Cc1nnc(N2CC(NC(=O)c3ccc4ccccc4n3)C2)s1 +462032,Cc1nnc(N2CC(NC(=O)c3ccc4ccccc4n3)C2)s1,326.10701,[M+H]+,60.0,val,Cc1nnc(N2CC(NC(=O)c3ccc4ccccc4n3)C2)s1 +462033,Cc1nnc(N2CC(NC(=O)c3ccc4ccccc4n3)C2)s1,326.10701,[M+H]+,20.0,val,Cc1nnc(N2CC(NC(=O)c3ccc4ccccc4n3)C2)s1 +462034,Cn1cnc2c(NCC(c3ccsc3)c3ccco3)ncnc21,326.10701,[M+H]+,20.0,val,Cn1cnc2c(NCC(c3ccsc3)c3ccco3)ncnc21 +462035,Cn1cnc2c(NCC(c3ccsc3)c3ccco3)ncnc21,326.10701,[M+H]+,20.0,val,Cn1cnc2c(NCC(c3ccsc3)c3ccco3)ncnc21 +462036,Cn1cnc2c(NCC(c3ccsc3)c3ccco3)ncnc21,326.10701,[M+H]+,60.0,val,Cn1cnc2c(NCC(c3ccsc3)c3ccco3)ncnc21 +462037,Cn1cnc2c(NCC(c3ccsc3)c3ccco3)ncnc21,326.10701,[M+H]+,30.0,val,Cn1cnc2c(NCC(c3ccsc3)c3ccco3)ncnc21 +462038,Cn1cnc2c(NCC(c3ccsc3)c3ccco3)ncnc21,326.10701,[M+H]+,20.0,val,Cn1cnc2c(NCC(c3ccsc3)c3ccco3)ncnc21 +462039,Cn1cnc2c(NCC(c3ccsc3)c3ccco3)ncnc21,326.10701,[M+H]+,20.0,val,Cn1cnc2c(NCC(c3ccsc3)c3ccco3)ncnc21 +462040,Cn1cnc2c(NCC(c3ccsc3)c3ccco3)ncnc21,326.10701,[M+H]+,60.0,val,Cn1cnc2c(NCC(c3ccsc3)c3ccco3)ncnc21 +462041,Cn1cnc2c(NCC(c3ccsc3)c3ccco3)ncnc21,326.10701,[M+H]+,30.0,val,Cn1cnc2c(NCC(c3ccsc3)c3ccco3)ncnc21 +462042,O=C(Cc1cccnc1)NC1CN(c2ncnc3ccsc23)C1,326.10701,[M+H]+,20.0,val,O=C(Cc1cccnc1)NC1CN(c2ncnc3ccsc23)C1 +462043,O=C(Cc1cccnc1)NC1CN(c2ncnc3ccsc23)C1,326.10701,[M+H]+,20.0,val,O=C(Cc1cccnc1)NC1CN(c2ncnc3ccsc23)C1 +462044,O=C(Cc1cccnc1)NC1CN(c2ncnc3ccsc23)C1,326.10701,[M+H]+,45.0,val,O=C(Cc1cccnc1)NC1CN(c2ncnc3ccsc23)C1 +462045,O=C(Cc1cccnc1)NC1CN(c2ncnc3ccsc23)C1,326.10701,[M+H]+,60.0,val,O=C(Cc1cccnc1)NC1CN(c2ncnc3ccsc23)C1 +462046,O=C(Cc1cccnc1)NC1CN(c2ncnc3ccsc23)C1,326.10701,[M+H]+,20.0,val,O=C(Cc1cccnc1)NC1CN(c2ncnc3ccsc23)C1 +462047,O=C(Cc1cccnc1)NC1CN(c2ncnc3ccsc23)C1,326.10701,[M+H]+,45.0,val,O=C(Cc1cccnc1)NC1CN(c2ncnc3ccsc23)C1 +462048,O=C(Cc1cccnc1)NC1CN(c2ncnc3ccsc23)C1,326.10701,[M+H]+,60.0,val,O=C(Cc1cccnc1)NC1CN(c2ncnc3ccsc23)C1 +462049,O=C(Cc1cccnc1)NC1CN(c2ncnc3ccsc23)C1,326.10701,[M+H]+,20.0,val,O=C(Cc1cccnc1)NC1CN(c2ncnc3ccsc23)C1 +462050,COc1c(O)ccc2c1n(C)c1c(c(O)cc(O)c1OC)c2=O,316.08266,[M-H]-,20.0,val,COc1c(O)ccc2c(=O)c3c(O)cc(O)c(OC)c3n(C)c12 +462051,COc1c(O)ccc2c1n(C)c1c(c(O)cc(O)c1OC)c2=O,316.08266,[M-H]-,20.0,val,COc1c(O)ccc2c(=O)c3c(O)cc(O)c(OC)c3n(C)c12 +462052,COc1c(O)ccc2c1n(C)c1c(c(O)cc(O)c1OC)c2=O,316.08266,[M-H]-,60.0,val,COc1c(O)ccc2c(=O)c3c(O)cc(O)c(OC)c3n(C)c12 +462053,COc1c(O)ccc2c1n(C)c1c(c(O)cc(O)c1OC)c2=O,316.08266,[M-H]-,30.0,val,COc1c(O)ccc2c(=O)c3c(O)cc(O)c(OC)c3n(C)c12 +462054,COc1c(O)ccc2c1n(C)c1c(c(O)cc(O)c1OC)c2=O,316.08266,[M-H]-,20.0,val,COc1c(O)ccc2c(=O)c3c(O)cc(O)c(OC)c3n(C)c12 +462055,COc1c(O)ccc2c1n(C)c1c(c(O)cc(O)c1OC)c2=O,318.09721,[M+H]+,20.0,val,COc1c(O)ccc2c(=O)c3c(O)cc(O)c(OC)c3n(C)c12 +462056,COc1c(O)ccc2c1n(C)c1c(c(O)cc(O)c1OC)c2=O,318.09721,[M+H]+,20.0,val,COc1c(O)ccc2c(=O)c3c(O)cc(O)c(OC)c3n(C)c12 +462057,COc1c(O)ccc2c1n(C)c1c(c(O)cc(O)c1OC)c2=O,318.09721,[M+H]+,60.0,val,COc1c(O)ccc2c(=O)c3c(O)cc(O)c(OC)c3n(C)c12 +462058,COc1c(O)ccc2c1n(C)c1c(c(O)cc(O)c1OC)c2=O,318.09721,[M+H]+,20.0,val,COc1c(O)ccc2c(=O)c3c(O)cc(O)c(OC)c3n(C)c12 +462059,COc1c(O)ccc2c1n(C)c1c(c(O)cc(O)c1OC)c2=O,318.09721,[M+H]+,45.0,val,COc1c(O)ccc2c(=O)c3c(O)cc(O)c(OC)c3n(C)c12 +462060,COc1c(O)ccc2c1n(C)c1c(c(O)cc(O)c1OC)c2=O,318.09721,[M+H]+,60.0,val,COc1c(O)ccc2c(=O)c3c(O)cc(O)c(OC)c3n(C)c12 +462061,COc1c(O)ccc2c1n(C)c1c(c(O)cc(O)c1OC)c2=O,318.09721,[M+H]+,20.0,val,COc1c(O)ccc2c(=O)c3c(O)cc(O)c(OC)c3n(C)c12 +462062,COc1c(O)ccc2c1n(C)c1c(c(O)cc(O)c1OC)c2=O,318.09721,[M+H]+,45.0,val,COc1c(O)ccc2c(=O)c3c(O)cc(O)c(OC)c3n(C)c12 +462063,COC(=O)c1ccccc1NC(=O)C1C2C=CC(O2)C1C(=O)O,316.08266,[M-H]-,20.0,val,COC(=O)c1ccccc1NC(=O)C1C2C=CC(O2)C1C(=O)O +462064,COC(=O)c1ccccc1NC(=O)C1C2C=CC(O2)C1C(=O)O,316.08266,[M-H]-,20.0,val,COC(=O)c1ccccc1NC(=O)C1C2C=CC(O2)C1C(=O)O +462065,COC(=O)c1ccccc1NC(=O)C1C2C=CC(O2)C1C(=O)O,316.08266,[M-H]-,60.0,val,COC(=O)c1ccccc1NC(=O)C1C2C=CC(O2)C1C(=O)O +462066,COC(=O)c1ccccc1NC(=O)C1C2C=CC(O2)C1C(=O)O,316.08266,[M-H]-,15.0,val,COC(=O)c1ccccc1NC(=O)C1C2C=CC(O2)C1C(=O)O +462067,COC(=O)c1ccccc1NC(=O)C1C2C=CC(O2)C1C(=O)O,316.08266,[M-H]-,20.0,val,COC(=O)c1ccccc1NC(=O)C1C2C=CC(O2)C1C(=O)O +462068,CC(NC(=O)c1cccs1)c1cc2c(cc1Br)OCCCO2,382.0107,[M+H]+,15.0,val,CC(NC(=O)c1cccs1)c1cc2c(cc1Br)OCCCO2 +462069,CC(NC(=O)c1cccs1)c1cc2c(cc1Br)OCCCO2,382.0107,[M+H]+,15.0,val,CC(NC(=O)c1cccs1)c1cc2c(cc1Br)OCCCO2 +462070,CC(NC(=O)c1cccs1)c1cc2c(cc1Br)OCCCO2,382.0107,[M+H]+,20.0,val,CC(NC(=O)c1cccs1)c1cc2c(cc1Br)OCCCO2 +462071,CC(NC(=O)c1cccs1)c1cc2c(cc1Br)OCCCO2,382.0107,[M+H]+,60.0,val,CC(NC(=O)c1cccs1)c1cc2c(cc1Br)OCCCO2 +462072,CC(NC(=O)c1cccs1)c1cc2c(cc1Br)OCCCO2,382.0107,[M+H]+,15.0,val,CC(NC(=O)c1cccs1)c1cc2c(cc1Br)OCCCO2 +462073,CC1CN(C(=O)c2cc3c(ccc(Br)c3)oc2=O)CC(C)O1,366.03355,[M+H]+,20.0,val,CC1CN(C(=O)c2cc3cc(Br)ccc3oc2=O)CC(C)O1 +462074,CC1CN(C(=O)c2cc3c(ccc(Br)c3)oc2=O)CC(C)O1,366.03355,[M+H]+,20.0,val,CC1CN(C(=O)c2cc3cc(Br)ccc3oc2=O)CC(C)O1 +462075,CC1CN(C(=O)c2cc3c(ccc(Br)c3)oc2=O)CC(C)O1,366.03355,[M+H]+,60.0,val,CC1CN(C(=O)c2cc3cc(Br)ccc3oc2=O)CC(C)O1 +462076,CC1CN(C(=O)c2cc3c(ccc(Br)c3)oc2=O)CC(C)O1,366.03355,[M+H]+,30.0,val,CC1CN(C(=O)c2cc3cc(Br)ccc3oc2=O)CC(C)O1 +462077,CC1CN(C(=O)c2cc3c(ccc(Br)c3)oc2=O)CC(C)O1,366.03355,[M+H]+,20.0,val,CC1CN(C(=O)c2cc3cc(Br)ccc3oc2=O)CC(C)O1 +462078,O=C(Nc1ccccc1Cl)N1CCN(c2cc3nncn3nc2)CC1,356.10321,[M-H]-,20.0,val,O=C(Nc1ccccc1Cl)N1CCN(c2cnn3cnnc3c2)CC1 +462079,O=C(Nc1ccccc1Cl)N1CCN(c2cc3nncn3nc2)CC1,356.10321,[M-H]-,20.0,val,O=C(Nc1ccccc1Cl)N1CCN(c2cnn3cnnc3c2)CC1 +462080,O=C(Nc1ccccc1Cl)N1CCN(c2cc3nncn3nc2)CC1,356.10321,[M-H]-,60.0,val,O=C(Nc1ccccc1Cl)N1CCN(c2cnn3cnnc3c2)CC1 +462081,O=C(Nc1ccccc1Cl)N1CCN(c2cc3nncn3nc2)CC1,356.10321,[M-H]-,15.0,val,O=C(Nc1ccccc1Cl)N1CCN(c2cnn3cnnc3c2)CC1 +462082,O=C(Nc1ccccc1Cl)N1CCN(c2cc3nncn3nc2)CC1,356.10321,[M-H]-,20.0,val,O=C(Nc1ccccc1Cl)N1CCN(c2cnn3cnnc3c2)CC1 +462083,O=C(Nc1ccccc1Cl)N1CCN(c2cc3nncn3nc2)CC1,356.10321,[M-H]-,60.0,val,O=C(Nc1ccccc1Cl)N1CCN(c2cnn3cnnc3c2)CC1 +462084,O=C(Nc1ccccc1Cl)N1CCN(c2cc3nncn3nc2)CC1,356.10321,[M-H]-,15.0,val,O=C(Nc1ccccc1Cl)N1CCN(c2cnn3cnnc3c2)CC1 +462085,O=C(Nc1ccccc1Cl)N1CCN(c2cc3nncn3nc2)CC1,356.10321,[M-H]-,20.0,val,O=C(Nc1ccccc1Cl)N1CCN(c2cnn3cnnc3c2)CC1 +462086,O=C(Nc1ccccc1Cl)N1CCN(c2cc3nncn3nc2)CC1,392.07989,[M+Cl]-,20.0,val,O=C(Nc1ccccc1Cl)N1CCN(c2cnn3cnnc3c2)CC1 +462087,O=C(Nc1ccccc1Cl)N1CCN(c2cc3nncn3nc2)CC1,392.07989,[M+Cl]-,20.0,val,O=C(Nc1ccccc1Cl)N1CCN(c2cnn3cnnc3c2)CC1 +462088,O=C(Nc1ccccc1Cl)N1CCN(c2cc3nncn3nc2)CC1,392.07989,[M+Cl]-,60.0,val,O=C(Nc1ccccc1Cl)N1CCN(c2cnn3cnnc3c2)CC1 +462089,O=C(Nc1ccccc1Cl)N1CCN(c2cc3nncn3nc2)CC1,392.07989,[M+Cl]-,15.0,val,O=C(Nc1ccccc1Cl)N1CCN(c2cnn3cnnc3c2)CC1 +462090,O=C(Nc1ccccc1Cl)N1CCN(c2cc3nncn3nc2)CC1,392.07989,[M+Cl]-,20.0,val,O=C(Nc1ccccc1Cl)N1CCN(c2cnn3cnnc3c2)CC1 +462091,O=C(Nc1ccccc1Cl)N1CCN(c2cc3nncn3nc2)CC1,358.11776,[M+H]+,20.0,val,O=C(Nc1ccccc1Cl)N1CCN(c2cnn3cnnc3c2)CC1 +462092,O=C(Nc1ccccc1Cl)N1CCN(c2cc3nncn3nc2)CC1,358.11776,[M+H]+,20.0,val,O=C(Nc1ccccc1Cl)N1CCN(c2cnn3cnnc3c2)CC1 +462093,O=C(Nc1ccccc1Cl)N1CCN(c2cc3nncn3nc2)CC1,358.11776,[M+H]+,60.0,val,O=C(Nc1ccccc1Cl)N1CCN(c2cnn3cnnc3c2)CC1 +462094,O=C(Nc1ccccc1Cl)N1CCN(c2cc3nncn3nc2)CC1,358.11776,[M+H]+,15.0,val,O=C(Nc1ccccc1Cl)N1CCN(c2cnn3cnnc3c2)CC1 +462095,O=C(Nc1ccccc1Cl)N1CCN(c2cc3nncn3nc2)CC1,358.11776,[M+H]+,20.0,val,O=C(Nc1ccccc1Cl)N1CCN(c2cnn3cnnc3c2)CC1 +462096,CC(C)n1cnc2c(NCc3cc(C(F)(F)F)ccc3)ncnc21,336.14306,[M+H]+,20.0,val,CC(C)n1cnc2c(NCc3cccc(C(F)(F)F)c3)ncnc21 +462097,CC(C)n1cnc2c(NCc3cc(C(F)(F)F)ccc3)ncnc21,336.14306,[M+H]+,20.0,val,CC(C)n1cnc2c(NCc3cccc(C(F)(F)F)c3)ncnc21 +462098,CC(C)n1cnc2c(NCc3cc(C(F)(F)F)ccc3)ncnc21,336.14306,[M+H]+,60.0,val,CC(C)n1cnc2c(NCc3cccc(C(F)(F)F)c3)ncnc21 +462099,CC(C)n1cnc2c(NCc3cc(C(F)(F)F)ccc3)ncnc21,336.14306,[M+H]+,20.0,val,CC(C)n1cnc2c(NCc3cccc(C(F)(F)F)c3)ncnc21 +462100,CC(C)n1cnc2c(NCc3cc(C(F)(F)F)ccc3)ncnc21,336.14306,[M+H]+,45.0,val,CC(C)n1cnc2c(NCc3cccc(C(F)(F)F)c3)ncnc21 +462101,CC(C)n1cnc2c(NCc3cc(C(F)(F)F)ccc3)ncnc21,336.14306,[M+H]+,60.0,val,CC(C)n1cnc2c(NCc3cccc(C(F)(F)F)c3)ncnc21 +462102,CC(C)n1cnc2c(NCc3cc(C(F)(F)F)ccc3)ncnc21,336.14306,[M+H]+,20.0,val,CC(C)n1cnc2c(NCc3cccc(C(F)(F)F)c3)ncnc21 +462103,CC(C)n1cnc2c(NCc3cc(C(F)(F)F)ccc3)ncnc21,336.14306,[M+H]+,45.0,val,CC(C)n1cnc2c(NCc3cccc(C(F)(F)F)c3)ncnc21 +462104,O=S(=O)(NCC(O)(c1cccs1)C1CC1)c1cccc(C(F)(F)F)c1,390.04509,[M-H]-,20.0,val,O=S(=O)(NCC(O)(c1cccs1)C1CC1)c1cccc(C(F)(F)F)c1 +462105,O=S(=O)(NCC(O)(c1cccs1)C1CC1)c1cccc(C(F)(F)F)c1,390.04509,[M-H]-,20.0,val,O=S(=O)(NCC(O)(c1cccs1)C1CC1)c1cccc(C(F)(F)F)c1 +462106,O=S(=O)(NCC(O)(c1cccs1)C1CC1)c1cccc(C(F)(F)F)c1,390.04509,[M-H]-,60.0,val,O=S(=O)(NCC(O)(c1cccs1)C1CC1)c1cccc(C(F)(F)F)c1 +462107,O=S(=O)(NCC(O)(c1cccs1)C1CC1)c1cccc(C(F)(F)F)c1,390.04509,[M-H]-,30.0,val,O=S(=O)(NCC(O)(c1cccs1)C1CC1)c1cccc(C(F)(F)F)c1 +462108,O=S(=O)(NCC(O)(c1cccs1)C1CC1)c1cccc(C(F)(F)F)c1,390.04509,[M-H]-,20.0,val,O=S(=O)(NCC(O)(c1cccs1)C1CC1)c1cccc(C(F)(F)F)c1 +462109,O=S(=O)(NCC(O)(c1cccs1)C1CC1)c1cccc(C(F)(F)F)c1,390.04509,[M-H]-,60.0,val,O=S(=O)(NCC(O)(c1cccs1)C1CC1)c1cccc(C(F)(F)F)c1 +462110,O=S(=O)(NCC(O)(c1cccs1)C1CC1)c1cccc(C(F)(F)F)c1,390.04509,[M-H]-,30.0,val,O=S(=O)(NCC(O)(c1cccs1)C1CC1)c1cccc(C(F)(F)F)c1 +462111,O=S(=O)(NCC(O)(c1cccs1)C1CC1)c1cccc(C(F)(F)F)c1,390.04509,[M-H]-,20.0,val,O=S(=O)(NCC(O)(c1cccs1)C1CC1)c1cccc(C(F)(F)F)c1 +462112,O=S(=O)(NCC(O)(c1cccs1)C1CC1)c1cccc(C(F)(F)F)c1,426.02177,[M+Cl]-,20.0,val,O=S(=O)(NCC(O)(c1cccs1)C1CC1)c1cccc(C(F)(F)F)c1 +462113,O=S(=O)(NCC(O)(c1cccs1)C1CC1)c1cccc(C(F)(F)F)c1,426.02177,[M+Cl]-,20.0,val,O=S(=O)(NCC(O)(c1cccs1)C1CC1)c1cccc(C(F)(F)F)c1 +462114,O=S(=O)(NCC(O)(c1cccs1)C1CC1)c1cccc(C(F)(F)F)c1,426.02177,[M+Cl]-,60.0,val,O=S(=O)(NCC(O)(c1cccs1)C1CC1)c1cccc(C(F)(F)F)c1 +462115,O=S(=O)(NCC(O)(c1cccs1)C1CC1)c1cccc(C(F)(F)F)c1,426.02177,[M+Cl]-,15.0,val,O=S(=O)(NCC(O)(c1cccs1)C1CC1)c1cccc(C(F)(F)F)c1 +462116,O=S(=O)(NCC(O)(c1cccs1)C1CC1)c1cccc(C(F)(F)F)c1,426.02177,[M+Cl]-,20.0,val,O=S(=O)(NCC(O)(c1cccs1)C1CC1)c1cccc(C(F)(F)F)c1 +462117,O=S(=O)(NC1(c2cccs2)CCOCC1)c1ccc(C(F)(F)F)cc1,390.04509,[M-H]-,20.0,val,O=S(=O)(NC1(c2cccs2)CCOCC1)c1ccc(C(F)(F)F)cc1 +462118,O=S(=O)(NC1(c2cccs2)CCOCC1)c1ccc(C(F)(F)F)cc1,390.04509,[M-H]-,20.0,val,O=S(=O)(NC1(c2cccs2)CCOCC1)c1ccc(C(F)(F)F)cc1 +462119,O=S(=O)(NC1(c2cccs2)CCOCC1)c1ccc(C(F)(F)F)cc1,390.04509,[M-H]-,45.0,val,O=S(=O)(NC1(c2cccs2)CCOCC1)c1ccc(C(F)(F)F)cc1 +462120,O=S(=O)(NC1(c2cccs2)CCOCC1)c1ccc(C(F)(F)F)cc1,390.04509,[M-H]-,60.0,val,O=S(=O)(NC1(c2cccs2)CCOCC1)c1ccc(C(F)(F)F)cc1 +462121,O=S(=O)(NC1(c2cccs2)CCOCC1)c1ccc(C(F)(F)F)cc1,426.02177,[M+Cl]-,20.0,val,O=S(=O)(NC1(c2cccs2)CCOCC1)c1ccc(C(F)(F)F)cc1 +462122,O=S(=O)(NC1(c2cccs2)CCOCC1)c1ccc(C(F)(F)F)cc1,426.02177,[M+Cl]-,20.0,val,O=S(=O)(NC1(c2cccs2)CCOCC1)c1ccc(C(F)(F)F)cc1 +462123,O=S(=O)(NC1(c2cccs2)CCOCC1)c1ccc(C(F)(F)F)cc1,426.02177,[M+Cl]-,60.0,val,O=S(=O)(NC1(c2cccs2)CCOCC1)c1ccc(C(F)(F)F)cc1 +462124,O=S(=O)(NC1(c2cccs2)CCOCC1)c1ccc(C(F)(F)F)cc1,426.02177,[M+Cl]-,15.0,val,O=S(=O)(NC1(c2cccs2)CCOCC1)c1ccc(C(F)(F)F)cc1 +462125,O=S(=O)(NC1(c2cccs2)CCOCC1)c1ccc(C(F)(F)F)cc1,426.02177,[M+Cl]-,20.0,val,O=S(=O)(NC1(c2cccs2)CCOCC1)c1ccc(C(F)(F)F)cc1 +462126,CN(C)C=Nc1cc(=O)n(C2CC2)c(=O)n1-c1ccc(I)cc1F,443.03748,[M+H]+,20.0,val,CN(C)C=Nc1cc(=O)n(C2CC2)c(=O)n1-c1ccc(I)cc1F +462127,CN(C)C=Nc1cc(=O)n(C2CC2)c(=O)n1-c1ccc(I)cc1F,443.03748,[M+H]+,20.0,val,CN(C)C=Nc1cc(=O)n(C2CC2)c(=O)n1-c1ccc(I)cc1F +462128,CN(C)C=Nc1cc(=O)n(C2CC2)c(=O)n1-c1ccc(I)cc1F,443.03748,[M+H]+,45.0,val,CN(C)C=Nc1cc(=O)n(C2CC2)c(=O)n1-c1ccc(I)cc1F +462129,CN(C)C=Nc1cc(=O)n(C2CC2)c(=O)n1-c1ccc(I)cc1F,443.03748,[M+H]+,60.0,val,CN(C)C=Nc1cc(=O)n(C2CC2)c(=O)n1-c1ccc(I)cc1F +462130,CN(C)C=Nc1cc(=O)n(C2CC2)c(=O)n1-c1ccc(I)cc1F,443.03748,[M+H]+,20.0,val,CN(C)C=Nc1cc(=O)n(C2CC2)c(=O)n1-c1ccc(I)cc1F +462131,CN(C)C=Nc1cc(=O)n(C2CC2)c(=O)n1-c1ccc(I)cc1F,443.03748,[M+H]+,45.0,val,CN(C)C=Nc1cc(=O)n(C2CC2)c(=O)n1-c1ccc(I)cc1F +462132,CN(C)C=Nc1cc(=O)n(C2CC2)c(=O)n1-c1ccc(I)cc1F,443.03748,[M+H]+,60.0,val,CN(C)C=Nc1cc(=O)n(C2CC2)c(=O)n1-c1ccc(I)cc1F +462133,CN(C)C=Nc1cc(=O)n(C2CC2)c(=O)n1-c1ccc(I)cc1F,443.03748,[M+H]+,20.0,val,CN(C)C=Nc1cc(=O)n(C2CC2)c(=O)n1-c1ccc(I)cc1F +462134,Cc1cc(CNC(=O)[C@@H]2C[C@H]2c2ccc(F)cc2)ncn1,284.12046,[M-H]-,20.0,val,Cc1cc(CNC(=O)[C@@H]2C[C@H]2c2ccc(F)cc2)ncn1 +462135,Cc1cc(CNC(=O)[C@@H]2C[C@H]2c2ccc(F)cc2)ncn1,284.12046,[M-H]-,60.0,val,Cc1cc(CNC(=O)[C@@H]2C[C@H]2c2ccc(F)cc2)ncn1 +462136,Cc1cc(CNC(=O)[C@@H]2C[C@H]2c2ccc(F)cc2)ncn1,284.12046,[M-H]-,30.0,val,Cc1cc(CNC(=O)[C@@H]2C[C@H]2c2ccc(F)cc2)ncn1 +462137,Cc1cc(CNC(=O)[C@@H]2C[C@H]2c2ccc(F)cc2)ncn1,284.12046,[M-H]-,20.0,val,Cc1cc(CNC(=O)[C@@H]2C[C@H]2c2ccc(F)cc2)ncn1 +462138,Cc1cc(CNC(=O)[C@@H]2C[C@H]2c2ccc(F)cc2)ncn1,320.09714,[M+Cl]-,20.0,val,Cc1cc(CNC(=O)[C@@H]2C[C@H]2c2ccc(F)cc2)ncn1 +462139,Cc1cc(CNC(=O)[C@@H]2C[C@H]2c2ccc(F)cc2)ncn1,330.12594,[M+FA]-,20.0,val,Cc1cc(CNC(=O)[C@@H]2C[C@H]2c2ccc(F)cc2)ncn1 +462140,Cc1cc(CNC(=O)[C@@H]2C[C@H]2c2ccc(F)cc2)ncn1,330.12594,[M+FA]-,20.0,val,Cc1cc(CNC(=O)[C@@H]2C[C@H]2c2ccc(F)cc2)ncn1 +462141,Cc1cc(CNC(=O)[C@@H]2C[C@H]2c2ccc(F)cc2)ncn1,330.12594,[M+FA]-,60.0,val,Cc1cc(CNC(=O)[C@@H]2C[C@H]2c2ccc(F)cc2)ncn1 +462142,Cc1cc(CNC(=O)[C@@H]2C[C@H]2c2ccc(F)cc2)ncn1,330.12594,[M+FA]-,15.0,val,Cc1cc(CNC(=O)[C@@H]2C[C@H]2c2ccc(F)cc2)ncn1 +462143,Cc1cc(CNC(=O)[C@@H]2C[C@H]2c2ccc(F)cc2)ncn1,330.12594,[M+FA]-,20.0,val,Cc1cc(CNC(=O)[C@@H]2C[C@H]2c2ccc(F)cc2)ncn1 +462144,Cc1cc(CNC(=O)[C@@H]2C[C@H]2c2ccc(F)cc2)ncn1,330.12594,[M+FA]-,60.0,val,Cc1cc(CNC(=O)[C@@H]2C[C@H]2c2ccc(F)cc2)ncn1 +462145,Cc1cc(CNC(=O)[C@@H]2C[C@H]2c2ccc(F)cc2)ncn1,330.12594,[M+FA]-,15.0,val,Cc1cc(CNC(=O)[C@@H]2C[C@H]2c2ccc(F)cc2)ncn1 +462146,Cc1cc(CNC(=O)[C@@H]2C[C@H]2c2ccc(F)cc2)ncn1,330.12594,[M+FA]-,20.0,val,Cc1cc(CNC(=O)[C@@H]2C[C@H]2c2ccc(F)cc2)ncn1 +462147,Cc1cc(CNC(=O)[C@@H]2C[C@H]2c2ccc(F)cc2)ncn1,286.13502,[M+H]+,20.0,val,Cc1cc(CNC(=O)[C@@H]2C[C@H]2c2ccc(F)cc2)ncn1 +462148,Cc1cc(CNC(=O)[C@@H]2C[C@H]2c2ccc(F)cc2)ncn1,286.13502,[M+H]+,20.0,val,Cc1cc(CNC(=O)[C@@H]2C[C@H]2c2ccc(F)cc2)ncn1 +462149,Cc1cc(CNC(=O)[C@@H]2C[C@H]2c2ccc(F)cc2)ncn1,286.13502,[M+H]+,60.0,val,Cc1cc(CNC(=O)[C@@H]2C[C@H]2c2ccc(F)cc2)ncn1 +462150,Cc1cc(CNC(=O)[C@@H]2C[C@H]2c2ccc(F)cc2)ncn1,286.13502,[M+H]+,30.0,val,Cc1cc(CNC(=O)[C@@H]2C[C@H]2c2ccc(F)cc2)ncn1 +462151,Cc1cc(CNC(=O)[C@@H]2C[C@H]2c2ccc(F)cc2)ncn1,286.13502,[M+H]+,20.0,val,Cc1cc(CNC(=O)[C@@H]2C[C@H]2c2ccc(F)cc2)ncn1 +462152,O=C(c1cccc(I)c1)N1CCN(c2ccccn2)CC1,394.04109,[M+H]+,20.0,val,O=C(c1cccc(I)c1)N1CCN(c2ccccn2)CC1 +462153,O=C(c1cccc(I)c1)N1CCN(c2ccccn2)CC1,394.04109,[M+H]+,20.0,val,O=C(c1cccc(I)c1)N1CCN(c2ccccn2)CC1 +462154,O=C(c1cccc(I)c1)N1CCN(c2ccccn2)CC1,394.04109,[M+H]+,60.0,val,O=C(c1cccc(I)c1)N1CCN(c2ccccn2)CC1 +462155,O=C(c1cccc(I)c1)N1CCN(c2ccccn2)CC1,394.04109,[M+H]+,30.0,val,O=C(c1cccc(I)c1)N1CCN(c2ccccn2)CC1 +462156,O=C(c1cccc(I)c1)N1CCN(c2ccccn2)CC1,394.04109,[M+H]+,20.0,val,O=C(c1cccc(I)c1)N1CCN(c2ccccn2)CC1 +462157,O=C(c1cccc(I)c1)N1CCN(c2ccccn2)CC1,394.04109,[M+H]+,45.0,val,O=C(c1cccc(I)c1)N1CCN(c2ccccn2)CC1 +462158,O=C(c1cccc(I)c1)N1CCN(c2ccccn2)CC1,394.04109,[M+H]+,60.0,val,O=C(c1cccc(I)c1)N1CCN(c2ccccn2)CC1 +462159,O=C(c1cccc(I)c1)N1CCN(c2ccccn2)CC1,394.04109,[M+H]+,20.0,val,O=C(c1cccc(I)c1)N1CCN(c2ccccn2)CC1 +462160,Cc1ccc(-c2cn3c4c(CCCC4)sc3n2)cc1,269.1107,[M+H]+,20.0,val,Cc1ccc(-c2cn3c4c(sc3n2)CCCC4)cc1 +462161,Cc1ccc(-c2cn3c4c(CCCC4)sc3n2)cc1,269.1107,[M+H]+,20.0,val,Cc1ccc(-c2cn3c4c(sc3n2)CCCC4)cc1 +462162,Cc1ccc(-c2cn3c4c(CCCC4)sc3n2)cc1,269.1107,[M+H]+,60.0,val,Cc1ccc(-c2cn3c4c(sc3n2)CCCC4)cc1 +462163,Cc1ccc(-c2cn3c4c(CCCC4)sc3n2)cc1,269.1107,[M+H]+,20.0,val,Cc1ccc(-c2cn3c4c(sc3n2)CCCC4)cc1 +462164,Cc1ccc(-c2cn3c4c(CCCC4)sc3n2)cc1,269.1107,[M+H]+,60.0,val,Cc1ccc(-c2cn3c4c(sc3n2)CCCC4)cc1 +462165,Cc1ccc(-c2cn3c4c(CCCC4)sc3n2)cc1,269.1107,[M+H]+,20.0,val,Cc1ccc(-c2cn3c4c(sc3n2)CCCC4)cc1 +462166,Cc1ccc(-c2cn3c4c(CCCC4)sc3n2)cc1,269.1107,[M+H]+,20.0,val,Cc1ccc(-c2cn3c4c(sc3n2)CCCC4)cc1 +462167,Cc1ccc(-c2cn3c4c(CCCC4)sc3n2)cc1,269.1107,[M+H]+,20.0,val,Cc1ccc(-c2cn3c4c(sc3n2)CCCC4)cc1 +462168,Cc1ccc(-c2cn3c4c(CCCC4)sc3n2)cc1,269.1107,[M+H]+,60.0,val,Cc1ccc(-c2cn3c4c(sc3n2)CCCC4)cc1 +462169,Cc1ccc(-c2cn3c4c(CCCC4)sc3n2)cc1,269.1107,[M+H]+,20.0,val,Cc1ccc(-c2cn3c4c(sc3n2)CCCC4)cc1 +462170,Cc1ccc(-c2cn3c4c(CCCC4)sc3n2)cc1,269.1107,[M+H]+,60.0,val,Cc1ccc(-c2cn3c4c(sc3n2)CCCC4)cc1 +462171,Cc1ccc(-c2cn3c4c(CCCC4)sc3n2)cc1,269.1107,[M+H]+,20.0,val,Cc1ccc(-c2cn3c4c(sc3n2)CCCC4)cc1 +462172,Cc1ccc(-c2cn3c4c(CCCC4)sc3n2)cc1,269.1107,[M+H]+,20.0,val,Cc1ccc(-c2cn3c4c(sc3n2)CCCC4)cc1 +462173,Cc1ccc(-c2cn3c4c(CCCC4)sc3n2)cc1,269.1107,[M+H]+,20.0,val,Cc1ccc(-c2cn3c4c(sc3n2)CCCC4)cc1 +462174,Cc1ccc(-c2cn3c4c(CCCC4)sc3n2)cc1,269.1107,[M+H]+,60.0,val,Cc1ccc(-c2cn3c4c(sc3n2)CCCC4)cc1 +462175,Cc1ccc(-c2cn3c4c(CCCC4)sc3n2)cc1,269.1107,[M+H]+,20.0,val,Cc1ccc(-c2cn3c4c(sc3n2)CCCC4)cc1 +462176,Cc1ccc(-c2cn3c4c(CCCC4)sc3n2)cc1,269.1107,[M+H]+,60.0,val,Cc1ccc(-c2cn3c4c(sc3n2)CCCC4)cc1 +462177,Cc1ccc(-c2cn3c4c(CCCC4)sc3n2)cc1,269.1107,[M+H]+,20.0,val,Cc1ccc(-c2cn3c4c(sc3n2)CCCC4)cc1 +462178,COc1ccccc1Nc1nc(-c2c(C)nc(NC(C)=O)s2)cs1,361.07874,[M+H]+,20.0,val,COc1ccccc1Nc1nc(-c2sc(NC(C)=O)nc2C)cs1 +462179,COc1ccccc1Nc1nc(-c2c(C)nc(NC(C)=O)s2)cs1,361.07874,[M+H]+,20.0,val,COc1ccccc1Nc1nc(-c2sc(NC(C)=O)nc2C)cs1 +462180,COc1ccccc1Nc1nc(-c2c(C)nc(NC(C)=O)s2)cs1,361.07874,[M+H]+,60.0,val,COc1ccccc1Nc1nc(-c2sc(NC(C)=O)nc2C)cs1 +462181,COc1ccccc1Nc1nc(-c2c(C)nc(NC(C)=O)s2)cs1,361.07874,[M+H]+,20.0,val,COc1ccccc1Nc1nc(-c2sc(NC(C)=O)nc2C)cs1 +462182,COc1ccccc1Nc1nc(-c2c(C)nc(NC(C)=O)s2)cs1,361.07874,[M+H]+,45.0,val,COc1ccccc1Nc1nc(-c2sc(NC(C)=O)nc2C)cs1 +462183,COc1ccccc1Nc1nc(-c2c(C)nc(NC(C)=O)s2)cs1,361.07874,[M+H]+,60.0,val,COc1ccccc1Nc1nc(-c2sc(NC(C)=O)nc2C)cs1 +462184,COc1ccccc1Nc1nc(-c2c(C)nc(NC(C)=O)s2)cs1,361.07874,[M+H]+,20.0,val,COc1ccccc1Nc1nc(-c2sc(NC(C)=O)nc2C)cs1 +462185,COc1ccccc1Nc1nc(-c2c(C)nc(NC(C)=O)s2)cs1,361.07874,[M+H]+,45.0,val,COc1ccccc1Nc1nc(-c2sc(NC(C)=O)nc2C)cs1 +462186,CC1(NC(=O)c2cc(-c3cc(Cl)ccc3)no2)CCOCC1,319.08549,[M-H]-,20.0,val,CC1(NC(=O)c2cc(-c3cccc(Cl)c3)no2)CCOCC1 +462187,CC1(NC(=O)c2cc(-c3cc(Cl)ccc3)no2)CCOCC1,319.08549,[M-H]-,60.0,val,CC1(NC(=O)c2cc(-c3cccc(Cl)c3)no2)CCOCC1 +462188,CC1(NC(=O)c2cc(-c3cc(Cl)ccc3)no2)CCOCC1,319.08549,[M-H]-,30.0,val,CC1(NC(=O)c2cc(-c3cccc(Cl)c3)no2)CCOCC1 +462189,CC1(NC(=O)c2cc(-c3cc(Cl)ccc3)no2)CCOCC1,319.08549,[M-H]-,20.0,val,CC1(NC(=O)c2cc(-c3cccc(Cl)c3)no2)CCOCC1 +462190,CC1(NC(=O)c2cc(-c3cc(Cl)ccc3)no2)CCOCC1,319.08549,[M-H]-,60.0,val,CC1(NC(=O)c2cc(-c3cccc(Cl)c3)no2)CCOCC1 +462191,CC1(NC(=O)c2cc(-c3cc(Cl)ccc3)no2)CCOCC1,319.08549,[M-H]-,30.0,val,CC1(NC(=O)c2cc(-c3cccc(Cl)c3)no2)CCOCC1 +462192,CC1(NC(=O)c2cc(-c3cc(Cl)ccc3)no2)CCOCC1,319.08549,[M-H]-,20.0,val,CC1(NC(=O)c2cc(-c3cccc(Cl)c3)no2)CCOCC1 +462193,CC1(NC(=O)c2cc(-c3cc(Cl)ccc3)no2)CCOCC1,355.06217,[M+Cl]-,20.0,val,CC1(NC(=O)c2cc(-c3cccc(Cl)c3)no2)CCOCC1 +462194,CC1(NC(=O)c2cc(-c3cc(Cl)ccc3)no2)CCOCC1,355.06217,[M+Cl]-,15.0,val,CC1(NC(=O)c2cc(-c3cccc(Cl)c3)no2)CCOCC1 +462195,CC1(NC(=O)c2cc(-c3cc(Cl)ccc3)no2)CCOCC1,365.09097,[M+FA]-,20.0,val,CC1(NC(=O)c2cc(-c3cccc(Cl)c3)no2)CCOCC1 +462196,CC1(NC(=O)c2cc(-c3cc(Cl)ccc3)no2)CCOCC1,365.09097,[M+FA]-,20.0,val,CC1(NC(=O)c2cc(-c3cccc(Cl)c3)no2)CCOCC1 +462197,CC1(NC(=O)c2cc(-c3cc(Cl)ccc3)no2)CCOCC1,365.09097,[M+FA]-,60.0,val,CC1(NC(=O)c2cc(-c3cccc(Cl)c3)no2)CCOCC1 +462198,CC1(NC(=O)c2cc(-c3cc(Cl)ccc3)no2)CCOCC1,365.09097,[M+FA]-,15.0,val,CC1(NC(=O)c2cc(-c3cccc(Cl)c3)no2)CCOCC1 +462199,CC1(NC(=O)c2cc(-c3cc(Cl)ccc3)no2)CCOCC1,365.09097,[M+FA]-,20.0,val,CC1(NC(=O)c2cc(-c3cccc(Cl)c3)no2)CCOCC1 +462200,CC1(NC(=O)c2cc(-c3cc(Cl)ccc3)no2)CCOCC1,365.09097,[M+FA]-,60.0,val,CC1(NC(=O)c2cc(-c3cccc(Cl)c3)no2)CCOCC1 +462201,CC1(NC(=O)c2cc(-c3cc(Cl)ccc3)no2)CCOCC1,365.09097,[M+FA]-,15.0,val,CC1(NC(=O)c2cc(-c3cccc(Cl)c3)no2)CCOCC1 +462202,CC1(NC(=O)c2cc(-c3cc(Cl)ccc3)no2)CCOCC1,365.09097,[M+FA]-,20.0,val,CC1(NC(=O)c2cc(-c3cccc(Cl)c3)no2)CCOCC1 +462203,O=C(Cc1ccc(Cl)cc1)NCCCNC(=O)c1ccco1,319.08549,[M-H]-,20.0,val,O=C(Cc1ccc(Cl)cc1)NCCCNC(=O)c1ccco1 +462204,O=C(Cc1ccc(Cl)cc1)NCCCNC(=O)c1ccco1,319.08549,[M-H]-,20.0,val,O=C(Cc1ccc(Cl)cc1)NCCCNC(=O)c1ccco1 +462205,O=C(Cc1ccc(Cl)cc1)NCCCNC(=O)c1ccco1,319.08549,[M-H]-,60.0,val,O=C(Cc1ccc(Cl)cc1)NCCCNC(=O)c1ccco1 +462206,O=C(Cc1ccc(Cl)cc1)NCCCNC(=O)c1ccco1,319.08549,[M-H]-,30.0,val,O=C(Cc1ccc(Cl)cc1)NCCCNC(=O)c1ccco1 +462207,O=C(Cc1ccc(Cl)cc1)NCCCNC(=O)c1ccco1,319.08549,[M-H]-,20.0,val,O=C(Cc1ccc(Cl)cc1)NCCCNC(=O)c1ccco1 +462208,O=C(Cc1ccc(Cl)cc1)NCCCNC(=O)c1ccco1,319.08549,[M-H]-,20.0,val,O=C(Cc1ccc(Cl)cc1)NCCCNC(=O)c1ccco1 +462209,O=C(Cc1ccc(Cl)cc1)NCCCNC(=O)c1ccco1,319.08549,[M-H]-,30.0,val,O=C(Cc1ccc(Cl)cc1)NCCCNC(=O)c1ccco1 +462210,O=C(Cc1ccc(Cl)cc1)NCCCNC(=O)c1ccco1,319.08549,[M-H]-,60.0,val,O=C(Cc1ccc(Cl)cc1)NCCCNC(=O)c1ccco1 +462211,O=C(Cc1ccc(Cl)cc1)NCCCNC(=O)c1ccco1,355.06217,[M+Cl]-,20.0,val,O=C(Cc1ccc(Cl)cc1)NCCCNC(=O)c1ccco1 +462212,O=C(Cc1ccc(Cl)cc1)NCCCNC(=O)c1ccco1,365.09097,[M+FA]-,20.0,val,O=C(Cc1ccc(Cl)cc1)NCCCNC(=O)c1ccco1 +462213,O=C(Cc1ccc(Cl)cc1)NCCCNC(=O)c1ccco1,365.09097,[M+FA]-,20.0,val,O=C(Cc1ccc(Cl)cc1)NCCCNC(=O)c1ccco1 +462214,O=C(Cc1ccc(Cl)cc1)NCCCNC(=O)c1ccco1,365.09097,[M+FA]-,60.0,val,O=C(Cc1ccc(Cl)cc1)NCCCNC(=O)c1ccco1 +462215,O=C(Cc1ccc(Cl)cc1)NCCCNC(=O)c1ccco1,365.09097,[M+FA]-,15.0,val,O=C(Cc1ccc(Cl)cc1)NCCCNC(=O)c1ccco1 +462216,O=C(Cc1ccc(Cl)cc1)NCCCNC(=O)c1ccco1,365.09097,[M+FA]-,20.0,val,O=C(Cc1ccc(Cl)cc1)NCCCNC(=O)c1ccco1 +462217,O=C(Cc1ccc(Cl)cc1)NCCCNC(=O)c1ccco1,365.09097,[M+FA]-,15.0,val,O=C(Cc1ccc(Cl)cc1)NCCCNC(=O)c1ccco1 +462218,O=C(Cc1ccc(Cl)cc1)NCCCNC(=O)c1ccco1,365.09097,[M+FA]-,20.0,val,O=C(Cc1ccc(Cl)cc1)NCCCNC(=O)c1ccco1 +462219,O=C(Cc1ccc(Cl)cc1)NCCCNC(=O)c1ccco1,365.09097,[M+FA]-,60.0,val,O=C(Cc1ccc(Cl)cc1)NCCCNC(=O)c1ccco1 +462220,COc1ccc(NC(=O)C(C)(C)Oc2ccc(Cl)cc2)cn1,321.10005,[M+H]+,20.0,val,COc1ccc(NC(=O)C(C)(C)Oc2ccc(Cl)cc2)cn1 +462221,COc1ccc(NC(=O)C(C)(C)Oc2ccc(Cl)cc2)cn1,321.10005,[M+H]+,20.0,val,COc1ccc(NC(=O)C(C)(C)Oc2ccc(Cl)cc2)cn1 +462222,COc1ccc(NC(=O)C(C)(C)Oc2ccc(Cl)cc2)cn1,321.10005,[M+H]+,60.0,val,COc1ccc(NC(=O)C(C)(C)Oc2ccc(Cl)cc2)cn1 +462223,COc1ccc(NC(=O)C(C)(C)Oc2ccc(Cl)cc2)cn1,321.10005,[M+H]+,30.0,val,COc1ccc(NC(=O)C(C)(C)Oc2ccc(Cl)cc2)cn1 +462224,COc1ccc(NC(=O)C(C)(C)Oc2ccc(Cl)cc2)cn1,321.10005,[M+H]+,20.0,val,COc1ccc(NC(=O)C(C)(C)Oc2ccc(Cl)cc2)cn1 +462225,COc1ccc(NC(=O)C(C)(C)Oc2ccc(Cl)cc2)cn1,321.10005,[M+H]+,60.0,val,COc1ccc(NC(=O)C(C)(C)Oc2ccc(Cl)cc2)cn1 +462226,COc1ccc(NC(=O)C(C)(C)Oc2ccc(Cl)cc2)cn1,321.10005,[M+H]+,30.0,val,COc1ccc(NC(=O)C(C)(C)Oc2ccc(Cl)cc2)cn1 +462227,COc1ccc(NC(=O)C(C)(C)Oc2ccc(Cl)cc2)cn1,321.10005,[M+H]+,20.0,val,COc1ccc(NC(=O)C(C)(C)Oc2ccc(Cl)cc2)cn1 +462228,COc1ccc(CCNC(=O)c2cccnc2Cl)cc1OC,321.10005,[M+H]+,20.0,val,COc1ccc(CCNC(=O)c2cccnc2Cl)cc1OC +462229,COc1ccc(CCNC(=O)c2cccnc2Cl)cc1OC,321.10005,[M+H]+,20.0,val,COc1ccc(CCNC(=O)c2cccnc2Cl)cc1OC +462230,COc1ccc(CCNC(=O)c2cccnc2Cl)cc1OC,321.10005,[M+H]+,60.0,val,COc1ccc(CCNC(=O)c2cccnc2Cl)cc1OC +462231,COc1ccc(CCNC(=O)c2cccnc2Cl)cc1OC,321.10005,[M+H]+,30.0,val,COc1ccc(CCNC(=O)c2cccnc2Cl)cc1OC +462232,COc1ccc(CCNC(=O)c2cccnc2Cl)cc1OC,321.10005,[M+H]+,20.0,val,COc1ccc(CCNC(=O)c2cccnc2Cl)cc1OC +462233,O=C(Cc1ccc(Cl)cc1)NCCCNC(=O)c1ccco1,321.10005,[M+H]+,20.0,val,O=C(Cc1ccc(Cl)cc1)NCCCNC(=O)c1ccco1 +462234,O=C(Cc1ccc(Cl)cc1)NCCCNC(=O)c1ccco1,321.10005,[M+H]+,20.0,val,O=C(Cc1ccc(Cl)cc1)NCCCNC(=O)c1ccco1 +462235,O=C(Cc1ccc(Cl)cc1)NCCCNC(=O)c1ccco1,321.10005,[M+H]+,60.0,val,O=C(Cc1ccc(Cl)cc1)NCCCNC(=O)c1ccco1 +462236,O=C(Cc1ccc(Cl)cc1)NCCCNC(=O)c1ccco1,321.10005,[M+H]+,30.0,val,O=C(Cc1ccc(Cl)cc1)NCCCNC(=O)c1ccco1 +462237,O=C(Cc1ccc(Cl)cc1)NCCCNC(=O)c1ccco1,321.10005,[M+H]+,20.0,val,O=C(Cc1ccc(Cl)cc1)NCCCNC(=O)c1ccco1 +462238,O=C(Cc1ccc(Cl)cc1)NCCCNC(=O)c1ccco1,321.10005,[M+H]+,20.0,val,O=C(Cc1ccc(Cl)cc1)NCCCNC(=O)c1ccco1 +462239,O=C(Cc1ccc(Cl)cc1)NCCCNC(=O)c1ccco1,321.10005,[M+H]+,30.0,val,O=C(Cc1ccc(Cl)cc1)NCCCNC(=O)c1ccco1 +462240,O=C(Cc1ccc(Cl)cc1)NCCCNC(=O)c1ccco1,321.10005,[M+H]+,60.0,val,O=C(Cc1ccc(Cl)cc1)NCCCNC(=O)c1ccco1 +462241,Cc1nc2sc(C(c3ccccc3Cl)N3CCCC3)c(O)n2n1,347.07388,[M-H]-,20.0,val,Cc1nc2sc(C(c3ccccc3Cl)N3CCCC3)c(O)n2n1 +462242,Cc1nc2sc(C(c3ccccc3Cl)N3CCCC3)c(O)n2n1,347.07388,[M-H]-,20.0,val,Cc1nc2sc(C(c3ccccc3Cl)N3CCCC3)c(O)n2n1 +462243,Cc1nc2sc(C(c3ccccc3Cl)N3CCCC3)c(O)n2n1,347.07388,[M-H]-,60.0,val,Cc1nc2sc(C(c3ccccc3Cl)N3CCCC3)c(O)n2n1 +462244,Cc1nc2sc(C(c3ccccc3Cl)N3CCCC3)c(O)n2n1,347.07388,[M-H]-,30.0,val,Cc1nc2sc(C(c3ccccc3Cl)N3CCCC3)c(O)n2n1 +462245,Cc1nc2sc(C(c3ccccc3Cl)N3CCCC3)c(O)n2n1,347.07388,[M-H]-,20.0,val,Cc1nc2sc(C(c3ccccc3Cl)N3CCCC3)c(O)n2n1 +462246,O=C(CSc1ccc(N2CCCC2)nn1)Nc1ccc(Cl)cc1,347.07388,[M-H]-,20.0,val,O=C(CSc1ccc(N2CCCC2)nn1)Nc1ccc(Cl)cc1 +462247,O=C(CSc1ccc(N2CCCC2)nn1)Nc1ccc(Cl)cc1,347.07388,[M-H]-,20.0,val,O=C(CSc1ccc(N2CCCC2)nn1)Nc1ccc(Cl)cc1 +462248,O=C(CSc1ccc(N2CCCC2)nn1)Nc1ccc(Cl)cc1,347.07388,[M-H]-,60.0,val,O=C(CSc1ccc(N2CCCC2)nn1)Nc1ccc(Cl)cc1 +462249,O=C(CSc1ccc(N2CCCC2)nn1)Nc1ccc(Cl)cc1,347.07388,[M-H]-,30.0,val,O=C(CSc1ccc(N2CCCC2)nn1)Nc1ccc(Cl)cc1 +462250,O=C(CSc1ccc(N2CCCC2)nn1)Nc1ccc(Cl)cc1,347.07388,[M-H]-,20.0,val,O=C(CSc1ccc(N2CCCC2)nn1)Nc1ccc(Cl)cc1 +462251,O=C(CSc1ccc(N2CCCC2)nn1)Nc1ccc(Cl)cc1,393.07936,[M+FA]-,20.0,val,O=C(CSc1ccc(N2CCCC2)nn1)Nc1ccc(Cl)cc1 +462252,O=C(CSc1ccc(N2CCCC2)nn1)Nc1ccc(Cl)cc1,393.07936,[M+FA]-,20.0,val,O=C(CSc1ccc(N2CCCC2)nn1)Nc1ccc(Cl)cc1 +462253,O=C(CSc1ccc(N2CCCC2)nn1)Nc1ccc(Cl)cc1,393.07936,[M+FA]-,15.0,val,O=C(CSc1ccc(N2CCCC2)nn1)Nc1ccc(Cl)cc1 +462254,O=C(CSc1ccc(N2CCCC2)nn1)Nc1ccc(Cl)cc1,349.08844,[M+H]+,20.0,val,O=C(CSc1ccc(N2CCCC2)nn1)Nc1ccc(Cl)cc1 +462255,O=C(CSc1ccc(N2CCCC2)nn1)Nc1ccc(Cl)cc1,349.08844,[M+H]+,20.0,val,O=C(CSc1ccc(N2CCCC2)nn1)Nc1ccc(Cl)cc1 +462256,O=C(CSc1ccc(N2CCCC2)nn1)Nc1ccc(Cl)cc1,349.08844,[M+H]+,60.0,val,O=C(CSc1ccc(N2CCCC2)nn1)Nc1ccc(Cl)cc1 +462257,O=C(CSc1ccc(N2CCCC2)nn1)Nc1ccc(Cl)cc1,349.08844,[M+H]+,30.0,val,O=C(CSc1ccc(N2CCCC2)nn1)Nc1ccc(Cl)cc1 +462258,O=C(CSc1ccc(N2CCCC2)nn1)Nc1ccc(Cl)cc1,349.08844,[M+H]+,20.0,val,O=C(CSc1ccc(N2CCCC2)nn1)Nc1ccc(Cl)cc1 +462259,O=C(CSc1ccc(N2CCCC2)nn1)Nc1ccc(Cl)cc1,349.08844,[M+H]+,60.0,val,O=C(CSc1ccc(N2CCCC2)nn1)Nc1ccc(Cl)cc1 +462260,O=C(CSc1ccc(N2CCCC2)nn1)Nc1ccc(Cl)cc1,349.08844,[M+H]+,30.0,val,O=C(CSc1ccc(N2CCCC2)nn1)Nc1ccc(Cl)cc1 +462261,O=C(CSc1ccc(N2CCCC2)nn1)Nc1ccc(Cl)cc1,349.08844,[M+H]+,20.0,val,O=C(CSc1ccc(N2CCCC2)nn1)Nc1ccc(Cl)cc1 +462262,Cc1nc2sc(C(c3ccccc3Cl)N3CCCC3)c(O)n2n1,349.08844,[M+H]+,15.0,val,Cc1nc2sc(C(c3ccccc3Cl)N3CCCC3)c(O)n2n1 +462263,Cc1nc2sc(C(c3ccccc3Cl)N3CCCC3)c(O)n2n1,349.08844,[M+H]+,15.0,val,Cc1nc2sc(C(c3ccccc3Cl)N3CCCC3)c(O)n2n1 +462264,Cc1nc2sc(C(c3ccccc3Cl)N3CCCC3)c(O)n2n1,349.08844,[M+H]+,20.0,val,Cc1nc2sc(C(c3ccccc3Cl)N3CCCC3)c(O)n2n1 +462265,Cc1nc2sc(C(c3ccccc3Cl)N3CCCC3)c(O)n2n1,349.08844,[M+H]+,60.0,val,Cc1nc2sc(C(c3ccccc3Cl)N3CCCC3)c(O)n2n1 +462266,Cc1nc2sc(C(c3ccccc3Cl)N3CCCC3)c(O)n2n1,349.08844,[M+H]+,15.0,val,Cc1nc2sc(C(c3ccccc3Cl)N3CCCC3)c(O)n2n1 +462267,Cc1cc(C(=O)NOCCO)c(Nc2c(F)cc(I)cc2)n(C)c1=O,460.01751,[M-H]-,20.0,val,Cc1cc(C(=O)NOCCO)c(Nc2ccc(I)cc2F)n(C)c1=O +462268,Cc1cc(C(=O)NOCCO)c(Nc2c(F)cc(I)cc2)n(C)c1=O,460.01751,[M-H]-,20.0,val,Cc1cc(C(=O)NOCCO)c(Nc2ccc(I)cc2F)n(C)c1=O +462269,Cc1cc(C(=O)NOCCO)c(Nc2c(F)cc(I)cc2)n(C)c1=O,460.01751,[M-H]-,60.0,val,Cc1cc(C(=O)NOCCO)c(Nc2ccc(I)cc2F)n(C)c1=O +462270,Cc1cc(C(=O)NOCCO)c(Nc2c(F)cc(I)cc2)n(C)c1=O,460.01751,[M-H]-,30.0,val,Cc1cc(C(=O)NOCCO)c(Nc2ccc(I)cc2F)n(C)c1=O +462271,Cc1cc(C(=O)NOCCO)c(Nc2c(F)cc(I)cc2)n(C)c1=O,460.01751,[M-H]-,20.0,val,Cc1cc(C(=O)NOCCO)c(Nc2ccc(I)cc2F)n(C)c1=O +462272,Cc1cc(C(=O)NOCCO)c(Nc2c(F)cc(I)cc2)n(C)c1=O,460.01751,[M-H]-,60.0,val,Cc1cc(C(=O)NOCCO)c(Nc2ccc(I)cc2F)n(C)c1=O +462273,Cc1cc(C(=O)NOCCO)c(Nc2c(F)cc(I)cc2)n(C)c1=O,460.01751,[M-H]-,30.0,val,Cc1cc(C(=O)NOCCO)c(Nc2ccc(I)cc2F)n(C)c1=O +462274,Cc1cc(C(=O)NOCCO)c(Nc2c(F)cc(I)cc2)n(C)c1=O,460.01751,[M-H]-,20.0,val,Cc1cc(C(=O)NOCCO)c(Nc2ccc(I)cc2F)n(C)c1=O +462275,Cc1cc(C(=O)NOCCO)c(Nc2c(F)cc(I)cc2)n(C)c1=O,462.03206,[M+H]+,30.0,val,Cc1cc(C(=O)NOCCO)c(Nc2ccc(I)cc2F)n(C)c1=O +462276,Cc1cc(C(=O)NOCCO)c(Nc2c(F)cc(I)cc2)n(C)c1=O,462.03206,[M+H]+,30.0,val,Cc1cc(C(=O)NOCCO)c(Nc2ccc(I)cc2F)n(C)c1=O +462277,Cc1cc(C(=O)NOCCO)c(Nc2c(F)cc(I)cc2)n(C)c1=O,462.03206,[M+H]+,20.0,val,Cc1cc(C(=O)NOCCO)c(Nc2ccc(I)cc2F)n(C)c1=O +462278,Cc1cc(C(=O)NOCCO)c(Nc2c(F)cc(I)cc2)n(C)c1=O,462.03206,[M+H]+,60.0,val,Cc1cc(C(=O)NOCCO)c(Nc2ccc(I)cc2F)n(C)c1=O +462279,Cc1cc(C(=O)NOCCO)c(Nc2c(F)cc(I)cc2)n(C)c1=O,462.03206,[M+H]+,30.0,val,Cc1cc(C(=O)NOCCO)c(Nc2ccc(I)cc2F)n(C)c1=O +462280,CCC(Sc1c2nnn(-c3ccc(OC)cc3)c2ncn1)C(=O)OC,360.11249,[M+H]+,20.0,val,CCC(Sc1ncnc2c1nnn2-c1ccc(OC)cc1)C(=O)OC +462281,CCC(Sc1c2nnn(-c3ccc(OC)cc3)c2ncn1)C(=O)OC,360.11249,[M+H]+,20.0,val,CCC(Sc1ncnc2c1nnn2-c1ccc(OC)cc1)C(=O)OC +462282,CCC(Sc1c2nnn(-c3ccc(OC)cc3)c2ncn1)C(=O)OC,360.11249,[M+H]+,60.0,val,CCC(Sc1ncnc2c1nnn2-c1ccc(OC)cc1)C(=O)OC +462283,CCC(Sc1c2nnn(-c3ccc(OC)cc3)c2ncn1)C(=O)OC,360.11249,[M+H]+,30.0,val,CCC(Sc1ncnc2c1nnn2-c1ccc(OC)cc1)C(=O)OC +462284,CCC(Sc1c2nnn(-c3ccc(OC)cc3)c2ncn1)C(=O)OC,360.11249,[M+H]+,20.0,val,CCC(Sc1ncnc2c1nnn2-c1ccc(OC)cc1)C(=O)OC +462285,CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(COC(C)=O)CSC12)c1csc(N)n1,454.04966,[M-H]-,20.0,val,CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(COC(C)=O)CSC12)c1csc(N)n1 +462286,CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(COC(C)=O)CSC12)c1csc(N)n1,454.04966,[M-H]-,20.0,val,CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(COC(C)=O)CSC12)c1csc(N)n1 +462287,CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(COC(C)=O)CSC12)c1csc(N)n1,454.04966,[M-H]-,60.0,val,CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(COC(C)=O)CSC12)c1csc(N)n1 +462288,CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(COC(C)=O)CSC12)c1csc(N)n1,454.04966,[M-H]-,15.0,val,CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(COC(C)=O)CSC12)c1csc(N)n1 +462289,CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(COC(C)=O)CSC12)c1csc(N)n1,454.04966,[M-H]-,20.0,val,CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(COC(C)=O)CSC12)c1csc(N)n1 +462290,CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(COC(C)=O)CSC12)c1csc(N)n1,456.06422,[M+H]+,15.0,val,CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(COC(C)=O)CSC12)c1csc(N)n1 +462291,CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(COC(C)=O)CSC12)c1csc(N)n1,456.06422,[M+H]+,15.0,val,CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(COC(C)=O)CSC12)c1csc(N)n1 +462292,CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(COC(C)=O)CSC12)c1csc(N)n1,456.06422,[M+H]+,20.0,val,CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(COC(C)=O)CSC12)c1csc(N)n1 +462293,CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(COC(C)=O)CSC12)c1csc(N)n1,456.06422,[M+H]+,60.0,val,CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(COC(C)=O)CSC12)c1csc(N)n1 +462294,CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(COC(C)=O)CSC12)c1csc(N)n1,456.06422,[M+H]+,15.0,val,CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(COC(C)=O)CSC12)c1csc(N)n1 +462295,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1,456.06422,[M+H]+,20.0,val,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1 +462296,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1,456.06422,[M+H]+,20.0,val,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1 +462297,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1,456.06422,[M+H]+,60.0,val,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1 +462298,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1,456.06422,[M+H]+,15.0,val,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1 +462299,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1,456.06422,[M+H]+,20.0,val,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1 +462300,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1,454.04966,[M-H]-,20.0,val,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1 +462301,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1,454.04966,[M-H]-,20.0,val,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1 +462302,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1,454.04966,[M-H]-,60.0,val,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1 +462303,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1,454.04966,[M-H]-,15.0,val,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1 +462304,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1,454.04966,[M-H]-,20.0,val,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1 +462305,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1,454.04966,[M-H]-,60.0,val,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1 +462306,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1,454.04966,[M-H]-,15.0,val,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1 +462307,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1,454.04966,[M-H]-,20.0,val,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1 +462308,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1,454.04966,[M-H]-,20.0,val,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1 +462309,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1,454.04966,[M-H]-,20.0,val,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1 +462310,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1,454.04966,[M-H]-,60.0,val,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1 +462311,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1,454.04966,[M-H]-,15.0,val,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1 +462312,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1,454.04966,[M-H]-,20.0,val,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1 +462313,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1,454.04966,[M-H]-,60.0,val,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1 +462314,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1,454.04966,[M-H]-,15.0,val,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1 +462315,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1,454.04966,[M-H]-,20.0,val,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1 +462316,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1,456.06422,[M+H]+,20.0,val,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1 +462317,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1,456.06422,[M+H]+,20.0,val,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1 +462318,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1,456.06422,[M+H]+,60.0,val,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1 +462319,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1,456.06422,[M+H]+,15.0,val,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1 +462320,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1,456.06422,[M+H]+,20.0,val,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1 +462321,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1,456.06422,[M+H]+,60.0,val,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1 +462322,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1,456.06422,[M+H]+,15.0,val,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1 +462323,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1,456.06422,[M+H]+,20.0,val,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1 +462324,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1,456.06422,[M+H]+,20.0,val,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1 +462325,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1,456.06422,[M+H]+,20.0,val,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1 +462326,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1,456.06422,[M+H]+,60.0,val,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1 +462327,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1,456.06422,[M+H]+,15.0,val,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1 +462328,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1,456.06422,[M+H]+,20.0,val,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1 +462329,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1,456.06422,[M+H]+,60.0,val,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1 +462330,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1,456.06422,[M+H]+,15.0,val,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1 +462331,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1,456.06422,[M+H]+,20.0,val,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1 +462332,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]12)c1csc(N)n1,510.0442,[M-H]-,20.0,val,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]12)c1csc(N)n1 +462333,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]12)c1csc(N)n1,510.0442,[M-H]-,20.0,val,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]12)c1csc(N)n1 +462334,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]12)c1csc(N)n1,510.0442,[M-H]-,60.0,val,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]12)c1csc(N)n1 +462335,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]12)c1csc(N)n1,510.0442,[M-H]-,15.0,val,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]12)c1csc(N)n1 +462336,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]12)c1csc(N)n1,510.0442,[M-H]-,20.0,val,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]12)c1csc(N)n1 +462337,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]12)c1csc(N)n1,510.0442,[M-H]-,60.0,val,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]12)c1csc(N)n1 +462338,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]12)c1csc(N)n1,510.0442,[M-H]-,15.0,val,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]12)c1csc(N)n1 +462339,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]12)c1csc(N)n1,510.0442,[M-H]-,20.0,val,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]12)c1csc(N)n1 +462340,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]12)c1csc(N)n1,512.05875,[M+H]+,20.0,val,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]12)c1csc(N)n1 +462341,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]12)c1csc(N)n1,512.05875,[M+H]+,20.0,val,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]12)c1csc(N)n1 +462342,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]12)c1csc(N)n1,512.05875,[M+H]+,60.0,val,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]12)c1csc(N)n1 +462343,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]12)c1csc(N)n1,512.05875,[M+H]+,15.0,val,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]12)c1csc(N)n1 +462344,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]12)c1csc(N)n1,512.05875,[M+H]+,20.0,val,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]12)c1csc(N)n1 +462345,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]12)c1csc(N)n1,510.0442,[M-H]-,20.0,val,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]12)c1csc(N)n1 +462346,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]12)c1csc(N)n1,510.0442,[M-H]-,20.0,val,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]12)c1csc(N)n1 +462347,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]12)c1csc(N)n1,510.0442,[M-H]-,60.0,val,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]12)c1csc(N)n1 +462348,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]12)c1csc(N)n1,510.0442,[M-H]-,15.0,val,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]12)c1csc(N)n1 +462349,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]12)c1csc(N)n1,510.0442,[M-H]-,20.0,val,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]12)c1csc(N)n1 +462350,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]12)c1csc(N)n1,510.0442,[M-H]-,60.0,val,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]12)c1csc(N)n1 +462351,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]12)c1csc(N)n1,510.0442,[M-H]-,15.0,val,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]12)c1csc(N)n1 +462352,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]12)c1csc(N)n1,510.0442,[M-H]-,20.0,val,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]12)c1csc(N)n1 +462353,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]12)c1csc(N)n1,512.05875,[M+H]+,20.0,val,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]12)c1csc(N)n1 +462354,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]12)c1csc(N)n1,512.05875,[M+H]+,20.0,val,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]12)c1csc(N)n1 +462355,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]12)c1csc(N)n1,512.05875,[M+H]+,60.0,val,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]12)c1csc(N)n1 +462356,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]12)c1csc(N)n1,512.05875,[M+H]+,15.0,val,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]12)c1csc(N)n1 +462357,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]12)c1csc(N)n1,512.05875,[M+H]+,20.0,val,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]12)c1csc(N)n1 +462358,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]12)c1csc(N)n1,512.05875,[M+H]+,60.0,val,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]12)c1csc(N)n1 +462359,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]12)c1csc(N)n1,512.05875,[M+H]+,15.0,val,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]12)c1csc(N)n1 +462360,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]12)c1csc(N)n1,512.05875,[M+H]+,20.0,val,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]12)c1csc(N)n1 +462361,COc1c(-c2cc(NC(=O)CC3CCOC3)n[nH]2)cc(Cl)cc1,334.09639,[M-H]-,20.0,val,COc1ccc(Cl)cc1-c1cc(NC(=O)CC2CCOC2)n[nH]1 +462362,COc1c(-c2cc(NC(=O)CC3CCOC3)n[nH]2)cc(Cl)cc1,334.09639,[M-H]-,20.0,val,COc1ccc(Cl)cc1-c1cc(NC(=O)CC2CCOC2)n[nH]1 +462363,COc1c(-c2cc(NC(=O)CC3CCOC3)n[nH]2)cc(Cl)cc1,334.09639,[M-H]-,60.0,val,COc1ccc(Cl)cc1-c1cc(NC(=O)CC2CCOC2)n[nH]1 +462364,COc1c(-c2cc(NC(=O)CC3CCOC3)n[nH]2)cc(Cl)cc1,334.09639,[M-H]-,20.0,val,COc1ccc(Cl)cc1-c1cc(NC(=O)CC2CCOC2)n[nH]1 +462365,COc1c(-c2cc(NC(=O)CC3CCOC3)n[nH]2)cc(Cl)cc1,334.09639,[M-H]-,45.0,val,COc1ccc(Cl)cc1-c1cc(NC(=O)CC2CCOC2)n[nH]1 +462366,CC(C)(Cc1ccccc1Cl)NC(=O)Cn1ccc(C(=O)O)n1,334.09639,[M-H]-,20.0,val,CC(C)(Cc1ccccc1Cl)NC(=O)Cn1ccc(C(=O)O)n1 +462367,CC(C)(Cc1ccccc1Cl)NC(=O)Cn1ccc(C(=O)O)n1,334.09639,[M-H]-,20.0,val,CC(C)(Cc1ccccc1Cl)NC(=O)Cn1ccc(C(=O)O)n1 +462368,CC(C)(Cc1ccccc1Cl)NC(=O)Cn1ccc(C(=O)O)n1,334.09639,[M-H]-,60.0,val,CC(C)(Cc1ccccc1Cl)NC(=O)Cn1ccc(C(=O)O)n1 +462369,CC(C)(Cc1ccccc1Cl)NC(=O)Cn1ccc(C(=O)O)n1,334.09639,[M-H]-,30.0,val,CC(C)(Cc1ccccc1Cl)NC(=O)Cn1ccc(C(=O)O)n1 +462370,CC(C)(Cc1ccccc1Cl)NC(=O)Cn1ccc(C(=O)O)n1,334.09639,[M-H]-,20.0,val,CC(C)(Cc1ccccc1Cl)NC(=O)Cn1ccc(C(=O)O)n1 +462371,CC(C)(Cc1ccccc1Cl)NC(=O)Cn1ccc(C(=O)O)n1,370.07307,[M+Cl]-,15.0,val,CC(C)(Cc1ccccc1Cl)NC(=O)Cn1ccc(C(=O)O)n1 +462372,CC(C)(Cc1ccccc1Cl)NC(=O)Cn1ccc(C(=O)O)n1,370.07307,[M+Cl]-,15.0,val,CC(C)(Cc1ccccc1Cl)NC(=O)Cn1ccc(C(=O)O)n1 +462373,CC(C)(Cc1ccccc1Cl)NC(=O)Cn1ccc(C(=O)O)n1,370.07307,[M+Cl]-,20.0,val,CC(C)(Cc1ccccc1Cl)NC(=O)Cn1ccc(C(=O)O)n1 +462374,CC(C)(Cc1ccccc1Cl)NC(=O)Cn1ccc(C(=O)O)n1,370.07307,[M+Cl]-,60.0,val,CC(C)(Cc1ccccc1Cl)NC(=O)Cn1ccc(C(=O)O)n1 +462375,CC(C)(Cc1ccccc1Cl)NC(=O)Cn1ccc(C(=O)O)n1,370.07307,[M+Cl]-,15.0,val,CC(C)(Cc1ccccc1Cl)NC(=O)Cn1ccc(C(=O)O)n1 +462376,CC(C)(Cc1ccccc1Cl)NC(=O)Cn1ccc(C(=O)O)n1,380.10187,[M+FA]-,20.0,val,CC(C)(Cc1ccccc1Cl)NC(=O)Cn1ccc(C(=O)O)n1 +462377,CC(C)(Cc1ccccc1Cl)NC(=O)Cn1ccc(C(=O)O)n1,380.10187,[M+FA]-,20.0,val,CC(C)(Cc1ccccc1Cl)NC(=O)Cn1ccc(C(=O)O)n1 +462378,CC(C)(Cc1ccccc1Cl)NC(=O)Cn1ccc(C(=O)O)n1,380.10187,[M+FA]-,60.0,val,CC(C)(Cc1ccccc1Cl)NC(=O)Cn1ccc(C(=O)O)n1 +462379,CC(C)(Cc1ccccc1Cl)NC(=O)Cn1ccc(C(=O)O)n1,380.10187,[M+FA]-,15.0,val,CC(C)(Cc1ccccc1Cl)NC(=O)Cn1ccc(C(=O)O)n1 +462380,CC(C)(Cc1ccccc1Cl)NC(=O)Cn1ccc(C(=O)O)n1,380.10187,[M+FA]-,20.0,val,CC(C)(Cc1ccccc1Cl)NC(=O)Cn1ccc(C(=O)O)n1 +462381,Cc1nn(C)c(C)c1C(=O)NC(CC(=O)O)c1cc(Cl)ccc1,334.09639,[M-H]-,20.0,val,Cc1nn(C)c(C)c1C(=O)NC(CC(=O)O)c1cccc(Cl)c1 +462382,Cc1nn(C)c(C)c1C(=O)NC(CC(=O)O)c1cc(Cl)ccc1,334.09639,[M-H]-,20.0,val,Cc1nn(C)c(C)c1C(=O)NC(CC(=O)O)c1cccc(Cl)c1 +462383,Cc1nn(C)c(C)c1C(=O)NC(CC(=O)O)c1cc(Cl)ccc1,334.09639,[M-H]-,60.0,val,Cc1nn(C)c(C)c1C(=O)NC(CC(=O)O)c1cccc(Cl)c1 +462384,Cc1nn(C)c(C)c1C(=O)NC(CC(=O)O)c1cc(Cl)ccc1,334.09639,[M-H]-,30.0,val,Cc1nn(C)c(C)c1C(=O)NC(CC(=O)O)c1cccc(Cl)c1 +462385,Cc1nn(C)c(C)c1C(=O)NC(CC(=O)O)c1cc(Cl)ccc1,334.09639,[M-H]-,20.0,val,Cc1nn(C)c(C)c1C(=O)NC(CC(=O)O)c1cccc(Cl)c1 +462386,Cc1nn(C)c(C)c1C(=O)NC(CC(=O)O)c1cc(Cl)ccc1,334.09639,[M-H]-,60.0,val,Cc1nn(C)c(C)c1C(=O)NC(CC(=O)O)c1cccc(Cl)c1 +462387,Cc1nn(C)c(C)c1C(=O)NC(CC(=O)O)c1cc(Cl)ccc1,334.09639,[M-H]-,30.0,val,Cc1nn(C)c(C)c1C(=O)NC(CC(=O)O)c1cccc(Cl)c1 +462388,Cc1nn(C)c(C)c1C(=O)NC(CC(=O)O)c1cc(Cl)ccc1,334.09639,[M-H]-,20.0,val,Cc1nn(C)c(C)c1C(=O)NC(CC(=O)O)c1cccc(Cl)c1 +462389,Cc1nn(C)c(C)c1C(=O)NC(CC(=O)O)c1cc(Cl)ccc1,370.07307,[M+Cl]-,20.0,val,Cc1nn(C)c(C)c1C(=O)NC(CC(=O)O)c1cccc(Cl)c1 +462390,Cc1nn(C)c(C)c1C(=O)NC(CC(=O)O)c1cc(Cl)ccc1,370.07307,[M+Cl]-,20.0,val,Cc1nn(C)c(C)c1C(=O)NC(CC(=O)O)c1cccc(Cl)c1 +462391,Cc1nn(C)c(C)c1C(=O)NC(CC(=O)O)c1cc(Cl)ccc1,370.07307,[M+Cl]-,60.0,val,Cc1nn(C)c(C)c1C(=O)NC(CC(=O)O)c1cccc(Cl)c1 +462392,Cc1nn(C)c(C)c1C(=O)NC(CC(=O)O)c1cc(Cl)ccc1,370.07307,[M+Cl]-,15.0,val,Cc1nn(C)c(C)c1C(=O)NC(CC(=O)O)c1cccc(Cl)c1 +462393,Cc1nn(C)c(C)c1C(=O)NC(CC(=O)O)c1cc(Cl)ccc1,370.07307,[M+Cl]-,20.0,val,Cc1nn(C)c(C)c1C(=O)NC(CC(=O)O)c1cccc(Cl)c1 +462394,CCC(NC(=O)C(C)n1cccn1)(C(=O)O)c1ccc(Cl)cc1,334.09639,[M-H]-,20.0,val,CCC(NC(=O)C(C)n1cccn1)(C(=O)O)c1ccc(Cl)cc1 +462395,CCC(NC(=O)C(C)n1cccn1)(C(=O)O)c1ccc(Cl)cc1,334.09639,[M-H]-,20.0,val,CCC(NC(=O)C(C)n1cccn1)(C(=O)O)c1ccc(Cl)cc1 +462396,CCC(NC(=O)C(C)n1cccn1)(C(=O)O)c1ccc(Cl)cc1,334.09639,[M-H]-,60.0,val,CCC(NC(=O)C(C)n1cccn1)(C(=O)O)c1ccc(Cl)cc1 +462397,CCC(NC(=O)C(C)n1cccn1)(C(=O)O)c1ccc(Cl)cc1,334.09639,[M-H]-,15.0,val,CCC(NC(=O)C(C)n1cccn1)(C(=O)O)c1ccc(Cl)cc1 +462398,CCC(NC(=O)C(C)n1cccn1)(C(=O)O)c1ccc(Cl)cc1,334.09639,[M-H]-,20.0,val,CCC(NC(=O)C(C)n1cccn1)(C(=O)O)c1ccc(Cl)cc1 +462399,CCCC(C(=O)NCc1cc(=O)[nH]c(=O)[nH]1)c1ccc(Cl)cc1,334.09639,[M-H]-,20.0,val,CCCC(C(=O)NCc1cc(=O)[nH]c(=O)[nH]1)c1ccc(Cl)cc1 +462400,CCCC(C(=O)NCc1cc(=O)[nH]c(=O)[nH]1)c1ccc(Cl)cc1,334.09639,[M-H]-,20.0,val,CCCC(C(=O)NCc1cc(=O)[nH]c(=O)[nH]1)c1ccc(Cl)cc1 +462401,CCCC(C(=O)NCc1cc(=O)[nH]c(=O)[nH]1)c1ccc(Cl)cc1,334.09639,[M-H]-,60.0,val,CCCC(C(=O)NCc1cc(=O)[nH]c(=O)[nH]1)c1ccc(Cl)cc1 +462402,CCCC(C(=O)NCc1cc(=O)[nH]c(=O)[nH]1)c1ccc(Cl)cc1,334.09639,[M-H]-,30.0,val,CCCC(C(=O)NCc1cc(=O)[nH]c(=O)[nH]1)c1ccc(Cl)cc1 +462403,CCCC(C(=O)NCc1cc(=O)[nH]c(=O)[nH]1)c1ccc(Cl)cc1,334.09639,[M-H]-,20.0,val,CCCC(C(=O)NCc1cc(=O)[nH]c(=O)[nH]1)c1ccc(Cl)cc1 +462404,CCCC(C(=O)NCc1cc(=O)[nH]c(=O)[nH]1)c1ccc(Cl)cc1,334.09639,[M-H]-,60.0,val,CCCC(C(=O)NCc1cc(=O)[nH]c(=O)[nH]1)c1ccc(Cl)cc1 +462405,CCCC(C(=O)NCc1cc(=O)[nH]c(=O)[nH]1)c1ccc(Cl)cc1,334.09639,[M-H]-,30.0,val,CCCC(C(=O)NCc1cc(=O)[nH]c(=O)[nH]1)c1ccc(Cl)cc1 +462406,CCCC(C(=O)NCc1cc(=O)[nH]c(=O)[nH]1)c1ccc(Cl)cc1,334.09639,[M-H]-,20.0,val,CCCC(C(=O)NCc1cc(=O)[nH]c(=O)[nH]1)c1ccc(Cl)cc1 +462407,CCCC(C(=O)NCc1cc(=O)[nH]c(=O)[nH]1)c1ccc(Cl)cc1,370.07307,[M+Cl]-,20.0,val,CCCC(C(=O)NCc1cc(=O)[nH]c(=O)[nH]1)c1ccc(Cl)cc1 +462408,CCCC(C(=O)NCc1cc(=O)[nH]c(=O)[nH]1)c1ccc(Cl)cc1,370.07307,[M+Cl]-,20.0,val,CCCC(C(=O)NCc1cc(=O)[nH]c(=O)[nH]1)c1ccc(Cl)cc1 +462409,CCCC(C(=O)NCc1cc(=O)[nH]c(=O)[nH]1)c1ccc(Cl)cc1,370.07307,[M+Cl]-,60.0,val,CCCC(C(=O)NCc1cc(=O)[nH]c(=O)[nH]1)c1ccc(Cl)cc1 +462410,CCCC(C(=O)NCc1cc(=O)[nH]c(=O)[nH]1)c1ccc(Cl)cc1,370.07307,[M+Cl]-,15.0,val,CCCC(C(=O)NCc1cc(=O)[nH]c(=O)[nH]1)c1ccc(Cl)cc1 +462411,CCCC(C(=O)NCc1cc(=O)[nH]c(=O)[nH]1)c1ccc(Cl)cc1,370.07307,[M+Cl]-,20.0,val,CCCC(C(=O)NCc1cc(=O)[nH]c(=O)[nH]1)c1ccc(Cl)cc1 +462412,O=C(Nc1noc(-c2cc(Cl)ccc2)c1)NC1CCC(O)CC1,334.09639,[M-H]-,20.0,val,O=C(Nc1cc(-c2cccc(Cl)c2)on1)NC1CCC(O)CC1 +462413,O=C(Nc1noc(-c2cc(Cl)ccc2)c1)NC1CCC(O)CC1,334.09639,[M-H]-,20.0,val,O=C(Nc1cc(-c2cccc(Cl)c2)on1)NC1CCC(O)CC1 +462414,O=C(Nc1noc(-c2cc(Cl)ccc2)c1)NC1CCC(O)CC1,334.09639,[M-H]-,15.0,val,O=C(Nc1cc(-c2cccc(Cl)c2)on1)NC1CCC(O)CC1 +462415,O=C(Nc1noc(-c2cc(Cl)ccc2)c1)NC1CCC(O)CC1,370.07307,[M+Cl]-,20.0,val,O=C(Nc1cc(-c2cccc(Cl)c2)on1)NC1CCC(O)CC1 +462416,O=C(Nc1noc(-c2cc(Cl)ccc2)c1)NC1CCC(O)CC1,370.07307,[M+Cl]-,60.0,val,O=C(Nc1cc(-c2cccc(Cl)c2)on1)NC1CCC(O)CC1 +462417,O=C(Nc1noc(-c2cc(Cl)ccc2)c1)NC1CCC(O)CC1,370.07307,[M+Cl]-,15.0,val,O=C(Nc1cc(-c2cccc(Cl)c2)on1)NC1CCC(O)CC1 +462418,O=C(Nc1noc(-c2cc(Cl)ccc2)c1)NC1CCC(O)CC1,370.07307,[M+Cl]-,20.0,val,O=C(Nc1cc(-c2cccc(Cl)c2)on1)NC1CCC(O)CC1 +462419,O=C(Nc1noc(-c2cc(Cl)ccc2)c1)NC1CCC(O)CC1,380.10187,[M+FA]-,20.0,val,O=C(Nc1cc(-c2cccc(Cl)c2)on1)NC1CCC(O)CC1 +462420,O=C(Nc1noc(-c2cc(Cl)ccc2)c1)NC1CCC(O)CC1,380.10187,[M+FA]-,20.0,val,O=C(Nc1cc(-c2cccc(Cl)c2)on1)NC1CCC(O)CC1 +462421,O=C(Nc1noc(-c2cc(Cl)ccc2)c1)NC1CCC(O)CC1,380.10187,[M+FA]-,60.0,val,O=C(Nc1cc(-c2cccc(Cl)c2)on1)NC1CCC(O)CC1 +462422,O=C(Nc1noc(-c2cc(Cl)ccc2)c1)NC1CCC(O)CC1,380.10187,[M+FA]-,15.0,val,O=C(Nc1cc(-c2cccc(Cl)c2)on1)NC1CCC(O)CC1 +462423,O=C(Nc1noc(-c2cc(Cl)ccc2)c1)NC1CCC(O)CC1,380.10187,[M+FA]-,20.0,val,O=C(Nc1cc(-c2cccc(Cl)c2)on1)NC1CCC(O)CC1 +462424,O=C(Nc1noc(-c2cc(Cl)ccc2)c1)NC1CCC(O)CC1,380.10187,[M+FA]-,60.0,val,O=C(Nc1cc(-c2cccc(Cl)c2)on1)NC1CCC(O)CC1 +462425,O=C(Nc1noc(-c2cc(Cl)ccc2)c1)NC1CCC(O)CC1,380.10187,[M+FA]-,15.0,val,O=C(Nc1cc(-c2cccc(Cl)c2)on1)NC1CCC(O)CC1 +462426,O=C(Nc1noc(-c2cc(Cl)ccc2)c1)NC1CCC(O)CC1,380.10187,[M+FA]-,20.0,val,O=C(Nc1cc(-c2cccc(Cl)c2)on1)NC1CCC(O)CC1 +462427,CC(C)(Cc1ccccc1Cl)NC(=O)Cn1ccc(C(=O)O)n1,336.11095,[M+H]+,20.0,val,CC(C)(Cc1ccccc1Cl)NC(=O)Cn1ccc(C(=O)O)n1 +462428,CC(C)(Cc1ccccc1Cl)NC(=O)Cn1ccc(C(=O)O)n1,336.11095,[M+H]+,20.0,val,CC(C)(Cc1ccccc1Cl)NC(=O)Cn1ccc(C(=O)O)n1 +462429,CC(C)(Cc1ccccc1Cl)NC(=O)Cn1ccc(C(=O)O)n1,336.11095,[M+H]+,60.0,val,CC(C)(Cc1ccccc1Cl)NC(=O)Cn1ccc(C(=O)O)n1 +462430,CC(C)(Cc1ccccc1Cl)NC(=O)Cn1ccc(C(=O)O)n1,336.11095,[M+H]+,15.0,val,CC(C)(Cc1ccccc1Cl)NC(=O)Cn1ccc(C(=O)O)n1 +462431,CC(C)(Cc1ccccc1Cl)NC(=O)Cn1ccc(C(=O)O)n1,336.11095,[M+H]+,20.0,val,CC(C)(Cc1ccccc1Cl)NC(=O)Cn1ccc(C(=O)O)n1 +462432,CCC(NC(=O)C(C)n1cccn1)(C(=O)O)c1ccc(Cl)cc1,336.11095,[M+H]+,20.0,val,CCC(NC(=O)C(C)n1cccn1)(C(=O)O)c1ccc(Cl)cc1 +462433,CCC(NC(=O)C(C)n1cccn1)(C(=O)O)c1ccc(Cl)cc1,336.11095,[M+H]+,20.0,val,CCC(NC(=O)C(C)n1cccn1)(C(=O)O)c1ccc(Cl)cc1 +462434,CCC(NC(=O)C(C)n1cccn1)(C(=O)O)c1ccc(Cl)cc1,336.11095,[M+H]+,60.0,val,CCC(NC(=O)C(C)n1cccn1)(C(=O)O)c1ccc(Cl)cc1 +462435,CCC(NC(=O)C(C)n1cccn1)(C(=O)O)c1ccc(Cl)cc1,336.11095,[M+H]+,30.0,val,CCC(NC(=O)C(C)n1cccn1)(C(=O)O)c1ccc(Cl)cc1 +462436,CCC(NC(=O)C(C)n1cccn1)(C(=O)O)c1ccc(Cl)cc1,336.11095,[M+H]+,20.0,val,CCC(NC(=O)C(C)n1cccn1)(C(=O)O)c1ccc(Cl)cc1 +462437,Cc1nn(C)c(C)c1C(=O)NC(CC(=O)O)c1cc(Cl)ccc1,336.11095,[M+H]+,20.0,val,Cc1nn(C)c(C)c1C(=O)NC(CC(=O)O)c1cccc(Cl)c1 +462438,Cc1nn(C)c(C)c1C(=O)NC(CC(=O)O)c1cc(Cl)ccc1,336.11095,[M+H]+,20.0,val,Cc1nn(C)c(C)c1C(=O)NC(CC(=O)O)c1cccc(Cl)c1 +462439,Cc1nn(C)c(C)c1C(=O)NC(CC(=O)O)c1cc(Cl)ccc1,336.11095,[M+H]+,60.0,val,Cc1nn(C)c(C)c1C(=O)NC(CC(=O)O)c1cccc(Cl)c1 +462440,Cc1nn(C)c(C)c1C(=O)NC(CC(=O)O)c1cc(Cl)ccc1,336.11095,[M+H]+,30.0,val,Cc1nn(C)c(C)c1C(=O)NC(CC(=O)O)c1cccc(Cl)c1 +462441,Cc1nn(C)c(C)c1C(=O)NC(CC(=O)O)c1cc(Cl)ccc1,336.11095,[M+H]+,20.0,val,Cc1nn(C)c(C)c1C(=O)NC(CC(=O)O)c1cccc(Cl)c1 +462442,CCCC(C(=O)NCc1cc(=O)[nH]c(=O)[nH]1)c1ccc(Cl)cc1,336.11095,[M+H]+,20.0,val,CCCC(C(=O)NCc1cc(=O)[nH]c(=O)[nH]1)c1ccc(Cl)cc1 +462443,CCCC(C(=O)NCc1cc(=O)[nH]c(=O)[nH]1)c1ccc(Cl)cc1,336.11095,[M+H]+,20.0,val,CCCC(C(=O)NCc1cc(=O)[nH]c(=O)[nH]1)c1ccc(Cl)cc1 +462444,CCCC(C(=O)NCc1cc(=O)[nH]c(=O)[nH]1)c1ccc(Cl)cc1,336.11095,[M+H]+,60.0,val,CCCC(C(=O)NCc1cc(=O)[nH]c(=O)[nH]1)c1ccc(Cl)cc1 +462445,CCCC(C(=O)NCc1cc(=O)[nH]c(=O)[nH]1)c1ccc(Cl)cc1,336.11095,[M+H]+,30.0,val,CCCC(C(=O)NCc1cc(=O)[nH]c(=O)[nH]1)c1ccc(Cl)cc1 +462446,CCCC(C(=O)NCc1cc(=O)[nH]c(=O)[nH]1)c1ccc(Cl)cc1,336.11095,[M+H]+,20.0,val,CCCC(C(=O)NCc1cc(=O)[nH]c(=O)[nH]1)c1ccc(Cl)cc1 +462447,COc1c(-c2cc(NC(=O)CC3CCOC3)n[nH]2)cc(Cl)cc1,336.11095,[M+H]+,20.0,val,COc1ccc(Cl)cc1-c1cc(NC(=O)CC2CCOC2)n[nH]1 +462448,COc1c(-c2cc(NC(=O)CC3CCOC3)n[nH]2)cc(Cl)cc1,336.11095,[M+H]+,20.0,val,COc1ccc(Cl)cc1-c1cc(NC(=O)CC2CCOC2)n[nH]1 +462449,COc1c(-c2cc(NC(=O)CC3CCOC3)n[nH]2)cc(Cl)cc1,336.11095,[M+H]+,60.0,val,COc1ccc(Cl)cc1-c1cc(NC(=O)CC2CCOC2)n[nH]1 +462450,COc1c(-c2cc(NC(=O)CC3CCOC3)n[nH]2)cc(Cl)cc1,336.11095,[M+H]+,30.0,val,COc1ccc(Cl)cc1-c1cc(NC(=O)CC2CCOC2)n[nH]1 +462451,COc1c(-c2cc(NC(=O)CC3CCOC3)n[nH]2)cc(Cl)cc1,336.11095,[M+H]+,20.0,val,COc1ccc(Cl)cc1-c1cc(NC(=O)CC2CCOC2)n[nH]1 +462452,O=C(Nc1noc(-c2cc(Cl)ccc2)c1)NC1CCC(O)CC1,336.11095,[M+H]+,20.0,val,O=C(Nc1cc(-c2cccc(Cl)c2)on1)NC1CCC(O)CC1 +462453,O=C(Nc1noc(-c2cc(Cl)ccc2)c1)NC1CCC(O)CC1,336.11095,[M+H]+,20.0,val,O=C(Nc1cc(-c2cccc(Cl)c2)on1)NC1CCC(O)CC1 +462454,O=C(Nc1noc(-c2cc(Cl)ccc2)c1)NC1CCC(O)CC1,336.11095,[M+H]+,60.0,val,O=C(Nc1cc(-c2cccc(Cl)c2)on1)NC1CCC(O)CC1 +462455,O=C(Nc1noc(-c2cc(Cl)ccc2)c1)NC1CCC(O)CC1,336.11095,[M+H]+,30.0,val,O=C(Nc1cc(-c2cccc(Cl)c2)on1)NC1CCC(O)CC1 +462456,O=C(Nc1noc(-c2cc(Cl)ccc2)c1)NC1CCC(O)CC1,336.11095,[M+H]+,20.0,val,O=C(Nc1cc(-c2cccc(Cl)c2)on1)NC1CCC(O)CC1 +462457,O=C(C1CN(c2nc3cc(Cl)ccc3o2)CCO1)N1CCCC1,336.11095,[M+H]+,20.0,val,O=C(C1CN(c2nc3cc(Cl)ccc3o2)CCO1)N1CCCC1 +462458,O=C(C1CN(c2nc3cc(Cl)ccc3o2)CCO1)N1CCCC1,336.11095,[M+H]+,20.0,val,O=C(C1CN(c2nc3cc(Cl)ccc3o2)CCO1)N1CCCC1 +462459,O=C(C1CN(c2nc3cc(Cl)ccc3o2)CCO1)N1CCCC1,336.11095,[M+H]+,45.0,val,O=C(C1CN(c2nc3cc(Cl)ccc3o2)CCO1)N1CCCC1 +462460,O=C(C1CN(c2nc3cc(Cl)ccc3o2)CCO1)N1CCCC1,336.11095,[M+H]+,60.0,val,O=C(C1CN(c2nc3cc(Cl)ccc3o2)CCO1)N1CCCC1 +462461,O=C(C1CN(c2nc3cc(Cl)ccc3o2)CCO1)N1CCCC1,336.11095,[M+H]+,20.0,val,O=C(C1CN(c2nc3cc(Cl)ccc3o2)CCO1)N1CCCC1 +462462,Cc1cnc2n(c1=O)C(CC(=O)N1CC(Cn3cc(Cl)cn3)C1)CS2,424.08518,[M+FA]-,20.0,val,Cc1cnc2n(c1=O)C(CC(=O)N1CC(Cn3cc(Cl)cn3)C1)CS2 +462463,Cc1cnc2n(c1=O)C(CC(=O)N1CC(Cn3cc(Cl)cn3)C1)CS2,424.08518,[M+FA]-,20.0,val,Cc1cnc2n(c1=O)C(CC(=O)N1CC(Cn3cc(Cl)cn3)C1)CS2 +462464,Cc1cnc2n(c1=O)C(CC(=O)N1CC(Cn3cc(Cl)cn3)C1)CS2,424.08518,[M+FA]-,60.0,val,Cc1cnc2n(c1=O)C(CC(=O)N1CC(Cn3cc(Cl)cn3)C1)CS2 +462465,Cc1cnc2n(c1=O)C(CC(=O)N1CC(Cn3cc(Cl)cn3)C1)CS2,424.08518,[M+FA]-,15.0,val,Cc1cnc2n(c1=O)C(CC(=O)N1CC(Cn3cc(Cl)cn3)C1)CS2 +462466,Cc1cnc2n(c1=O)C(CC(=O)N1CC(Cn3cc(Cl)cn3)C1)CS2,424.08518,[M+FA]-,20.0,val,Cc1cnc2n(c1=O)C(CC(=O)N1CC(Cn3cc(Cl)cn3)C1)CS2 +462467,Cc1cnc2n(c1=O)C(CC(=O)N1CC(Cn3cc(Cl)cn3)C1)CS2,380.09425,[M+H]+,20.0,val,Cc1cnc2n(c1=O)C(CC(=O)N1CC(Cn3cc(Cl)cn3)C1)CS2 +462468,Cc1cnc2n(c1=O)C(CC(=O)N1CC(Cn3cc(Cl)cn3)C1)CS2,380.09425,[M+H]+,20.0,val,Cc1cnc2n(c1=O)C(CC(=O)N1CC(Cn3cc(Cl)cn3)C1)CS2 +462469,Cc1cnc2n(c1=O)C(CC(=O)N1CC(Cn3cc(Cl)cn3)C1)CS2,380.09425,[M+H]+,30.0,val,Cc1cnc2n(c1=O)C(CC(=O)N1CC(Cn3cc(Cl)cn3)C1)CS2 +462470,Cc1cnc2n(c1=O)C(CC(=O)N1CC(Cn3cc(Cl)cn3)C1)CS2,380.09425,[M+H]+,60.0,val,Cc1cnc2n(c1=O)C(CC(=O)N1CC(Cn3cc(Cl)cn3)C1)CS2 +462471,Cc1cnc2n(c1=O)C(CC(=O)N1CC(Cn3cc(Cl)cn3)C1)CS2,380.09425,[M+H]+,15.0,val,Cc1cnc2n(c1=O)C(CC(=O)N1CC(Cn3cc(Cl)cn3)C1)CS2 +462472,Cc1cnc2n(c1=O)C(CC(=O)N1CC(Cn3cc(Cl)cn3)C1)CS2,380.09425,[M+H]+,20.0,val,Cc1cnc2n(c1=O)C(CC(=O)N1CC(Cn3cc(Cl)cn3)C1)CS2 +462473,Cc1cnc2n(c1=O)C(CC(=O)N1CC(Cn3cc(Cl)cn3)C1)CS2,380.09425,[M+H]+,60.0,val,Cc1cnc2n(c1=O)C(CC(=O)N1CC(Cn3cc(Cl)cn3)C1)CS2 +462474,Cc1cnc2n(c1=O)C(CC(=O)N1CC(Cn3cc(Cl)cn3)C1)CS2,380.09425,[M+H]+,20.0,val,Cc1cnc2n(c1=O)C(CC(=O)N1CC(Cn3cc(Cl)cn3)C1)CS2 +462475,COc1ccc(S(=O)(=O)N2CCC(S(=O)(=O)Cc3ccco3)C2)cc1Cl,418.01913,[M-H]-,20.0,val,COc1ccc(S(=O)(=O)N2CCC(S(=O)(=O)Cc3ccco3)C2)cc1Cl +462476,COc1ccc(S(=O)(=O)N2CCC(S(=O)(=O)Cc3ccco3)C2)cc1Cl,418.01913,[M-H]-,20.0,val,COc1ccc(S(=O)(=O)N2CCC(S(=O)(=O)Cc3ccco3)C2)cc1Cl +462477,COc1ccc(S(=O)(=O)N2CCC(S(=O)(=O)Cc3ccco3)C2)cc1Cl,418.01913,[M-H]-,60.0,val,COc1ccc(S(=O)(=O)N2CCC(S(=O)(=O)Cc3ccco3)C2)cc1Cl +462478,COc1ccc(S(=O)(=O)N2CCC(S(=O)(=O)Cc3ccco3)C2)cc1Cl,418.01913,[M-H]-,15.0,val,COc1ccc(S(=O)(=O)N2CCC(S(=O)(=O)Cc3ccco3)C2)cc1Cl +462479,COc1ccc(S(=O)(=O)N2CCC(S(=O)(=O)Cc3ccco3)C2)cc1Cl,418.01913,[M-H]-,20.0,val,COc1ccc(S(=O)(=O)N2CCC(S(=O)(=O)Cc3ccco3)C2)cc1Cl +462480,COc1ccc(S(=O)(=O)N2CCC(S(=O)(=O)Cc3ccco3)C2)cc1Cl,464.02461,[M+FA]-,20.0,val,COc1ccc(S(=O)(=O)N2CCC(S(=O)(=O)Cc3ccco3)C2)cc1Cl +462481,COc1ccc(S(=O)(=O)N2CCC(S(=O)(=O)Cc3ccco3)C2)cc1Cl,464.02461,[M+FA]-,20.0,val,COc1ccc(S(=O)(=O)N2CCC(S(=O)(=O)Cc3ccco3)C2)cc1Cl +462482,COc1ccc(S(=O)(=O)N2CCC(S(=O)(=O)Cc3ccco3)C2)cc1Cl,464.02461,[M+FA]-,60.0,val,COc1ccc(S(=O)(=O)N2CCC(S(=O)(=O)Cc3ccco3)C2)cc1Cl +462483,COc1ccc(S(=O)(=O)N2CCC(S(=O)(=O)Cc3ccco3)C2)cc1Cl,464.02461,[M+FA]-,15.0,val,COc1ccc(S(=O)(=O)N2CCC(S(=O)(=O)Cc3ccco3)C2)cc1Cl +462484,COc1ccc(S(=O)(=O)N2CCC(S(=O)(=O)Cc3ccco3)C2)cc1Cl,464.02461,[M+FA]-,20.0,val,COc1ccc(S(=O)(=O)N2CCC(S(=O)(=O)Cc3ccco3)C2)cc1Cl +462485,COc1ccc(S(=O)(=O)N2CCC(S(=O)(=O)Cc3ccco3)C2)cc1Cl,464.02461,[M+FA]-,60.0,val,COc1ccc(S(=O)(=O)N2CCC(S(=O)(=O)Cc3ccco3)C2)cc1Cl +462486,COc1ccc(S(=O)(=O)N2CCC(S(=O)(=O)Cc3ccco3)C2)cc1Cl,464.02461,[M+FA]-,20.0,val,COc1ccc(S(=O)(=O)N2CCC(S(=O)(=O)Cc3ccco3)C2)cc1Cl +462487,COc1ccc(S(=O)(=O)N2CCC(S(=O)(=O)Cc3ccco3)C2)cc1Cl,464.02461,[M+FA]-,15.0,val,COc1ccc(S(=O)(=O)N2CCC(S(=O)(=O)Cc3ccco3)C2)cc1Cl +462488,COc1ccc(S(=O)(=O)N2CCC(S(=O)(=O)Cc3ccco3)C2)cc1Cl,420.03368,[M+H]+,20.0,val,COc1ccc(S(=O)(=O)N2CCC(S(=O)(=O)Cc3ccco3)C2)cc1Cl +462489,COc1ccc(S(=O)(=O)N2CCC(S(=O)(=O)Cc3ccco3)C2)cc1Cl,420.03368,[M+H]+,20.0,val,COc1ccc(S(=O)(=O)N2CCC(S(=O)(=O)Cc3ccco3)C2)cc1Cl +462490,COc1ccc(S(=O)(=O)N2CCC(S(=O)(=O)Cc3ccco3)C2)cc1Cl,420.03368,[M+H]+,60.0,val,COc1ccc(S(=O)(=O)N2CCC(S(=O)(=O)Cc3ccco3)C2)cc1Cl +462491,COc1ccc(S(=O)(=O)N2CCC(S(=O)(=O)Cc3ccco3)C2)cc1Cl,420.03368,[M+H]+,15.0,val,COc1ccc(S(=O)(=O)N2CCC(S(=O)(=O)Cc3ccco3)C2)cc1Cl +462492,COc1ccc(S(=O)(=O)N2CCC(S(=O)(=O)Cc3ccco3)C2)cc1Cl,420.03368,[M+H]+,20.0,val,COc1ccc(S(=O)(=O)N2CCC(S(=O)(=O)Cc3ccco3)C2)cc1Cl +462493,Cc1cc(CNc2nccc(C(F)(F)F)n2)cc(N2CCCC2)n1,338.15871,[M+H]+,20.0,val,Cc1cc(CNc2nccc(C(F)(F)F)n2)cc(N2CCCC2)n1 +462494,Cc1cc(CNc2nccc(C(F)(F)F)n2)cc(N2CCCC2)n1,338.15871,[M+H]+,20.0,val,Cc1cc(CNc2nccc(C(F)(F)F)n2)cc(N2CCCC2)n1 +462495,Cc1cc(CNc2nccc(C(F)(F)F)n2)cc(N2CCCC2)n1,338.15871,[M+H]+,60.0,val,Cc1cc(CNc2nccc(C(F)(F)F)n2)cc(N2CCCC2)n1 +462496,Cc1cc(CNc2nccc(C(F)(F)F)n2)cc(N2CCCC2)n1,338.15871,[M+H]+,20.0,val,Cc1cc(CNc2nccc(C(F)(F)F)n2)cc(N2CCCC2)n1 +462497,Cc1cc(CNc2nccc(C(F)(F)F)n2)cc(N2CCCC2)n1,338.15871,[M+H]+,60.0,val,Cc1cc(CNc2nccc(C(F)(F)F)n2)cc(N2CCCC2)n1 +462498,Cc1cc(CNc2nccc(C(F)(F)F)n2)cc(N2CCCC2)n1,338.15871,[M+H]+,20.0,val,Cc1cc(CNc2nccc(C(F)(F)F)n2)cc(N2CCCC2)n1 +462499,Cc1ncnc(N2CCN(c3ccc(C(F)(F)F)nc3)CC2)c1C,338.15871,[M+H]+,20.0,val,Cc1ncnc(N2CCN(c3ccc(C(F)(F)F)nc3)CC2)c1C +462500,Cc1ncnc(N2CCN(c3ccc(C(F)(F)F)nc3)CC2)c1C,338.15871,[M+H]+,20.0,val,Cc1ncnc(N2CCN(c3ccc(C(F)(F)F)nc3)CC2)c1C +462501,Cc1ncnc(N2CCN(c3ccc(C(F)(F)F)nc3)CC2)c1C,338.15871,[M+H]+,45.0,val,Cc1ncnc(N2CCN(c3ccc(C(F)(F)F)nc3)CC2)c1C +462502,Cc1ncnc(N2CCN(c3ccc(C(F)(F)F)nc3)CC2)c1C,338.15871,[M+H]+,60.0,val,Cc1ncnc(N2CCN(c3ccc(C(F)(F)F)nc3)CC2)c1C +462503,Cc1ncnc(N2CCN(c3ccc(C(F)(F)F)nc3)CC2)c1C,338.15871,[M+H]+,20.0,val,Cc1ncnc(N2CCN(c3ccc(C(F)(F)F)nc3)CC2)c1C +462504,O=C(c1c2CCCCn2c(C(F)(F)F)n1)N1CCN(c2nccs2)CC1,386.12569,[M+H]+,20.0,val,O=C(c1nc(C(F)(F)F)n2c1CCCC2)N1CCN(c2nccs2)CC1 +462505,O=C(c1c2CCCCn2c(C(F)(F)F)n1)N1CCN(c2nccs2)CC1,386.12569,[M+H]+,20.0,val,O=C(c1nc(C(F)(F)F)n2c1CCCC2)N1CCN(c2nccs2)CC1 +462506,O=C(c1c2CCCCn2c(C(F)(F)F)n1)N1CCN(c2nccs2)CC1,386.12569,[M+H]+,60.0,val,O=C(c1nc(C(F)(F)F)n2c1CCCC2)N1CCN(c2nccs2)CC1 +462507,O=C(c1c2CCCCn2c(C(F)(F)F)n1)N1CCN(c2nccs2)CC1,386.12569,[M+H]+,20.0,val,O=C(c1nc(C(F)(F)F)n2c1CCCC2)N1CCN(c2nccs2)CC1 +462508,O=C(c1c2CCCCn2c(C(F)(F)F)n1)N1CCN(c2nccs2)CC1,386.12569,[M+H]+,45.0,val,O=C(c1nc(C(F)(F)F)n2c1CCCC2)N1CCN(c2nccs2)CC1 +462509,O=C(c1c2CCCCn2c(C(F)(F)F)n1)N1CCN(c2nccs2)CC1,386.12569,[M+H]+,60.0,val,O=C(c1nc(C(F)(F)F)n2c1CCCC2)N1CCN(c2nccs2)CC1 +462510,O=C(c1c2CCCCn2c(C(F)(F)F)n1)N1CCN(c2nccs2)CC1,386.12569,[M+H]+,20.0,val,O=C(c1nc(C(F)(F)F)n2c1CCCC2)N1CCN(c2nccs2)CC1 +462511,O=C(c1c2CCCCn2c(C(F)(F)F)n1)N1CCN(c2nccs2)CC1,386.12569,[M+H]+,45.0,val,O=C(c1nc(C(F)(F)F)n2c1CCCC2)N1CCN(c2nccs2)CC1 +462512,CCCc1c(C(=O)NCCc2nc(C3CC3)cc(C(F)(F)F)n2)snn1,384.11114,[M-H]-,20.0,val,CCCc1nnsc1C(=O)NCCc1nc(C2CC2)cc(C(F)(F)F)n1 +462513,CCCc1c(C(=O)NCCc2nc(C3CC3)cc(C(F)(F)F)n2)snn1,384.11114,[M-H]-,20.0,val,CCCc1nnsc1C(=O)NCCc1nc(C2CC2)cc(C(F)(F)F)n1 +462514,CCCc1c(C(=O)NCCc2nc(C3CC3)cc(C(F)(F)F)n2)snn1,384.11114,[M-H]-,60.0,val,CCCc1nnsc1C(=O)NCCc1nc(C2CC2)cc(C(F)(F)F)n1 +462515,CCCc1c(C(=O)NCCc2nc(C3CC3)cc(C(F)(F)F)n2)snn1,384.11114,[M-H]-,15.0,val,CCCc1nnsc1C(=O)NCCc1nc(C2CC2)cc(C(F)(F)F)n1 +462516,CCCc1c(C(=O)NCCc2nc(C3CC3)cc(C(F)(F)F)n2)snn1,384.11114,[M-H]-,20.0,val,CCCc1nnsc1C(=O)NCCc1nc(C2CC2)cc(C(F)(F)F)n1 +462517,CCCc1c(C(=O)NCCc2nc(C3CC3)cc(C(F)(F)F)n2)snn1,386.12569,[M+H]+,20.0,val,CCCc1nnsc1C(=O)NCCc1nc(C2CC2)cc(C(F)(F)F)n1 +462518,CCCc1c(C(=O)NCCc2nc(C3CC3)cc(C(F)(F)F)n2)snn1,386.12569,[M+H]+,20.0,val,CCCc1nnsc1C(=O)NCCc1nc(C2CC2)cc(C(F)(F)F)n1 +462519,CCCc1c(C(=O)NCCc2nc(C3CC3)cc(C(F)(F)F)n2)snn1,386.12569,[M+H]+,60.0,val,CCCc1nnsc1C(=O)NCCc1nc(C2CC2)cc(C(F)(F)F)n1 +462520,CCCc1c(C(=O)NCCc2nc(C3CC3)cc(C(F)(F)F)n2)snn1,386.12569,[M+H]+,15.0,val,CCCc1nnsc1C(=O)NCCc1nc(C2CC2)cc(C(F)(F)F)n1 +462521,CCCc1c(C(=O)NCCc2nc(C3CC3)cc(C(F)(F)F)n2)snn1,386.12569,[M+H]+,20.0,val,CCCc1nnsc1C(=O)NCCc1nc(C2CC2)cc(C(F)(F)F)n1 +462522,O=C(CCc1ccccc1F)NC1CCN(c2nccs2)C1,354.08486,[M+Cl]-,20.0,val,O=C(CCc1ccccc1F)NC1CCN(c2nccs2)C1 +462523,O=C(CCc1ccccc1F)NC1CCN(c2nccs2)C1,354.08486,[M+Cl]-,15.0,val,O=C(CCc1ccccc1F)NC1CCN(c2nccs2)C1 +462524,O=C(CCc1ccccc1F)NC1CCN(c2nccs2)C1,364.11366,[M+FA]-,20.0,val,O=C(CCc1ccccc1F)NC1CCN(c2nccs2)C1 +462525,O=C(CCc1ccccc1F)NC1CCN(c2nccs2)C1,364.11366,[M+FA]-,20.0,val,O=C(CCc1ccccc1F)NC1CCN(c2nccs2)C1 +462526,O=C(CCc1ccccc1F)NC1CCN(c2nccs2)C1,364.11366,[M+FA]-,60.0,val,O=C(CCc1ccccc1F)NC1CCN(c2nccs2)C1 +462527,O=C(CCc1ccccc1F)NC1CCN(c2nccs2)C1,364.11366,[M+FA]-,15.0,val,O=C(CCc1ccccc1F)NC1CCN(c2nccs2)C1 +462528,O=C(CCc1ccccc1F)NC1CCN(c2nccs2)C1,364.11366,[M+FA]-,20.0,val,O=C(CCc1ccccc1F)NC1CCN(c2nccs2)C1 +462529,O=C(CCc1ccccc1F)NC1CCN(c2nccs2)C1,320.12274,[M+H]+,20.0,val,O=C(CCc1ccccc1F)NC1CCN(c2nccs2)C1 +462530,O=C(CCc1ccccc1F)NC1CCN(c2nccs2)C1,320.12274,[M+H]+,20.0,val,O=C(CCc1ccccc1F)NC1CCN(c2nccs2)C1 +462531,O=C(CCc1ccccc1F)NC1CCN(c2nccs2)C1,320.12274,[M+H]+,45.0,val,O=C(CCc1ccccc1F)NC1CCN(c2nccs2)C1 +462532,O=C(CCc1ccccc1F)NC1CCN(c2nccs2)C1,320.12274,[M+H]+,60.0,val,O=C(CCc1ccccc1F)NC1CCN(c2nccs2)C1 +462533,O=C(CCc1ccccc1F)NC1CCN(c2nccs2)C1,320.12274,[M+H]+,20.0,val,O=C(CCc1ccccc1F)NC1CCN(c2nccs2)C1 +462534,O=C(CCc1ccccc1F)NC1CCN(c2nccs2)C1,320.12274,[M+H]+,60.0,val,O=C(CCc1ccccc1F)NC1CCN(c2nccs2)C1 +462535,O=C(CCc1ccccc1F)NC1CCN(c2nccs2)C1,320.12274,[M+H]+,45.0,val,O=C(CCc1ccccc1F)NC1CCN(c2nccs2)C1 +462536,O=C(CCc1ccccc1F)NC1CCN(c2nccs2)C1,320.12274,[M+H]+,20.0,val,O=C(CCc1ccccc1F)NC1CCN(c2nccs2)C1 +462537,Cc1cc(=O)n(Cc2cccc(F)c2)c(N2CCSCC2)n1,320.12274,[M+H]+,20.0,val,Cc1cc(=O)n(Cc2cccc(F)c2)c(N2CCSCC2)n1 +462538,Cc1cc(=O)n(Cc2cccc(F)c2)c(N2CCSCC2)n1,320.12274,[M+H]+,20.0,val,Cc1cc(=O)n(Cc2cccc(F)c2)c(N2CCSCC2)n1 +462539,Cc1cc(=O)n(Cc2cccc(F)c2)c(N2CCSCC2)n1,320.12274,[M+H]+,60.0,val,Cc1cc(=O)n(Cc2cccc(F)c2)c(N2CCSCC2)n1 +462540,Cc1cc(=O)n(Cc2cccc(F)c2)c(N2CCSCC2)n1,320.12274,[M+H]+,15.0,val,Cc1cc(=O)n(Cc2cccc(F)c2)c(N2CCSCC2)n1 +462541,Cc1cc(=O)n(Cc2cccc(F)c2)c(N2CCSCC2)n1,320.12274,[M+H]+,20.0,val,Cc1cc(=O)n(Cc2cccc(F)c2)c(N2CCSCC2)n1 +462542,Cc1cc(=O)n(Cc2cccc(F)c2)c(N2CCSCC2)n1,320.12274,[M+H]+,45.0,val,Cc1cc(=O)n(Cc2cccc(F)c2)c(N2CCSCC2)n1 +462543,Cc1cc(=O)n(Cc2cccc(F)c2)c(N2CCSCC2)n1,320.12274,[M+H]+,60.0,val,Cc1cc(=O)n(Cc2cccc(F)c2)c(N2CCSCC2)n1 +462544,Cc1cc(=O)n(Cc2cccc(F)c2)c(N2CCSCC2)n1,320.12274,[M+H]+,20.0,val,Cc1cc(=O)n(Cc2cccc(F)c2)c(N2CCSCC2)n1 +462545,CCCCn1nnnc1NCc1ccc(-c2ccc(F)cc2)o1,314.14226,[M-H]-,20.0,val,CCCCn1nnnc1NCc1ccc(-c2ccc(F)cc2)o1 +462546,CCCCn1nnnc1NCc1ccc(-c2ccc(F)cc2)o1,314.14226,[M-H]-,15.0,val,CCCCn1nnnc1NCc1ccc(-c2ccc(F)cc2)o1 +462547,CCCCn1nnnc1NCc1ccc(-c2ccc(F)cc2)o1,314.14226,[M-H]-,20.0,val,CCCCn1nnnc1NCc1ccc(-c2ccc(F)cc2)o1 +462548,CCCCn1nnnc1NCc1ccc(-c2ccc(F)cc2)o1,314.14226,[M-H]-,15.0,val,CCCCn1nnnc1NCc1ccc(-c2ccc(F)cc2)o1 +462549,CCCCn1nnnc1NCc1ccc(-c2ccc(F)cc2)o1,314.14226,[M-H]-,20.0,val,CCCCn1nnnc1NCc1ccc(-c2ccc(F)cc2)o1 +462550,CCCCn1nnnc1NCc1ccc(-c2ccc(F)cc2)o1,314.14226,[M-H]-,60.0,val,CCCCn1nnnc1NCc1ccc(-c2ccc(F)cc2)o1 +462551,CCCCn1nnnc1NCc1ccc(-c2ccc(F)cc2)o1,350.11894,[M+Cl]-,20.0,val,CCCCn1nnnc1NCc1ccc(-c2ccc(F)cc2)o1 +462552,CCCCn1nnnc1NCc1ccc(-c2ccc(F)cc2)o1,350.11894,[M+Cl]-,15.0,val,CCCCn1nnnc1NCc1ccc(-c2ccc(F)cc2)o1 +462553,CCCCn1nnnc1NCc1ccc(-c2ccc(F)cc2)o1,350.11894,[M+Cl]-,15.0,val,CCCCn1nnnc1NCc1ccc(-c2ccc(F)cc2)o1 +462554,CCCCn1nnnc1NCc1ccc(-c2ccc(F)cc2)o1,360.14774,[M+FA]-,20.0,val,CCCCn1nnnc1NCc1ccc(-c2ccc(F)cc2)o1 +462555,CCCCn1nnnc1NCc1ccc(-c2ccc(F)cc2)o1,360.14774,[M+FA]-,20.0,val,CCCCn1nnnc1NCc1ccc(-c2ccc(F)cc2)o1 +462556,CCCCn1nnnc1NCc1ccc(-c2ccc(F)cc2)o1,360.14774,[M+FA]-,60.0,val,CCCCn1nnnc1NCc1ccc(-c2ccc(F)cc2)o1 +462557,CCCCn1nnnc1NCc1ccc(-c2ccc(F)cc2)o1,360.14774,[M+FA]-,15.0,val,CCCCn1nnnc1NCc1ccc(-c2ccc(F)cc2)o1 +462558,CCCCn1nnnc1NCc1ccc(-c2ccc(F)cc2)o1,360.14774,[M+FA]-,20.0,val,CCCCn1nnnc1NCc1ccc(-c2ccc(F)cc2)o1 +462559,CCCCn1nnnc1NCc1ccc(-c2ccc(F)cc2)o1,360.14774,[M+FA]-,15.0,val,CCCCn1nnnc1NCc1ccc(-c2ccc(F)cc2)o1 +462560,CCCCn1nnnc1NCc1ccc(-c2ccc(F)cc2)o1,360.14774,[M+FA]-,20.0,val,CCCCn1nnnc1NCc1ccc(-c2ccc(F)cc2)o1 +462561,CCCCn1nnnc1NCc1ccc(-c2ccc(F)cc2)o1,360.14774,[M+FA]-,60.0,val,CCCCn1nnnc1NCc1ccc(-c2ccc(F)cc2)o1 +462562,Cc1cnc(C(=O)N2CCN(c3ncncc3C)CC2)c(F)c1,316.15681,[M+H]+,20.0,val,Cc1cnc(C(=O)N2CCN(c3ncncc3C)CC2)c(F)c1 +462563,Cc1cnc(C(=O)N2CCN(c3ncncc3C)CC2)c(F)c1,316.15681,[M+H]+,20.0,val,Cc1cnc(C(=O)N2CCN(c3ncncc3C)CC2)c(F)c1 +462564,Cc1cnc(C(=O)N2CCN(c3ncncc3C)CC2)c(F)c1,316.15681,[M+H]+,45.0,val,Cc1cnc(C(=O)N2CCN(c3ncncc3C)CC2)c(F)c1 +462565,Cc1cnc(C(=O)N2CCN(c3ncncc3C)CC2)c(F)c1,316.15681,[M+H]+,60.0,val,Cc1cnc(C(=O)N2CCN(c3ncncc3C)CC2)c(F)c1 +462566,Cc1cnc(C(=O)N2CCN(c3ncncc3C)CC2)c(F)c1,316.15681,[M+H]+,20.0,val,Cc1cnc(C(=O)N2CCN(c3ncncc3C)CC2)c(F)c1 +462567,Cc1cnc(C(=O)N2CCN(c3ncncc3C)CC2)c(F)c1,316.15681,[M+H]+,45.0,val,Cc1cnc(C(=O)N2CCN(c3ncncc3C)CC2)c(F)c1 +462568,Cc1cnc(C(=O)N2CCN(c3ncncc3C)CC2)c(F)c1,316.15681,[M+H]+,60.0,val,Cc1cnc(C(=O)N2CCN(c3ncncc3C)CC2)c(F)c1 +462569,Cc1cnc(C(=O)N2CCN(c3ncncc3C)CC2)c(F)c1,316.15681,[M+H]+,20.0,val,Cc1cnc(C(=O)N2CCN(c3ncncc3C)CC2)c(F)c1 +462570,CCCCn1nnnc1NCc1ccc(-c2ccc(F)cc2)o1,316.15681,[M+H]+,20.0,val,CCCCn1nnnc1NCc1ccc(-c2ccc(F)cc2)o1 +462571,CCCCn1nnnc1NCc1ccc(-c2ccc(F)cc2)o1,316.15681,[M+H]+,20.0,val,CCCCn1nnnc1NCc1ccc(-c2ccc(F)cc2)o1 +462572,CCCCn1nnnc1NCc1ccc(-c2ccc(F)cc2)o1,316.15681,[M+H]+,60.0,val,CCCCn1nnnc1NCc1ccc(-c2ccc(F)cc2)o1 +462573,CCCCn1nnnc1NCc1ccc(-c2ccc(F)cc2)o1,316.15681,[M+H]+,15.0,val,CCCCn1nnnc1NCc1ccc(-c2ccc(F)cc2)o1 +462574,CCCCn1nnnc1NCc1ccc(-c2ccc(F)cc2)o1,316.15681,[M+H]+,20.0,val,CCCCn1nnnc1NCc1ccc(-c2ccc(F)cc2)o1 +462575,Cc1nnc2ccc(N3CCN(c4ncnc5c4ncn5C)CC3)nn12,351.17887,[M+H]+,20.0,val,Cc1nnc2ccc(N3CCN(c4ncnc5c4ncn5C)CC3)nn12 +462576,Cc1nnc2ccc(N3CCN(c4ncnc5c4ncn5C)CC3)nn12,351.17887,[M+H]+,20.0,val,Cc1nnc2ccc(N3CCN(c4ncnc5c4ncn5C)CC3)nn12 +462577,Cc1nnc2ccc(N3CCN(c4ncnc5c4ncn5C)CC3)nn12,351.17887,[M+H]+,45.0,val,Cc1nnc2ccc(N3CCN(c4ncnc5c4ncn5C)CC3)nn12 +462578,Cc1nnc2ccc(N3CCN(c4ncnc5c4ncn5C)CC3)nn12,351.17887,[M+H]+,60.0,val,Cc1nnc2ccc(N3CCN(c4ncnc5c4ncn5C)CC3)nn12 +462579,Cc1nnc2ccc(N3CCN(c4ncnc5c4ncn5C)CC3)nn12,351.17887,[M+H]+,20.0,val,Cc1nnc2ccc(N3CCN(c4ncnc5c4ncn5C)CC3)nn12 +462580,Cc1nnc2ccc(N3CCN(c4ncnc5c4ncn5C)CC3)nn12,351.17887,[M+H]+,60.0,val,Cc1nnc2ccc(N3CCN(c4ncnc5c4ncn5C)CC3)nn12 +462581,Cc1nnc2ccc(N3CCN(c4ncnc5c4ncn5C)CC3)nn12,351.17887,[M+H]+,45.0,val,Cc1nnc2ccc(N3CCN(c4ncnc5c4ncn5C)CC3)nn12 +462582,Cc1nnc2ccc(N3CCN(c4ncnc5c4ncn5C)CC3)nn12,351.17887,[M+H]+,20.0,val,Cc1nnc2ccc(N3CCN(c4ncnc5c4ncn5C)CC3)nn12 +462583,CSC(=Nc1ccc(C)cc1)Nc1ccc(C)cc1,271.12635,[M+H]+,20.0,val,CSC(=Nc1ccc(C)cc1)Nc1ccc(C)cc1 +462584,CSC(=Nc1ccc(C)cc1)Nc1ccc(C)cc1,271.12635,[M+H]+,20.0,val,CSC(=Nc1ccc(C)cc1)Nc1ccc(C)cc1 +462585,CSC(=Nc1ccc(C)cc1)Nc1ccc(C)cc1,271.12635,[M+H]+,60.0,val,CSC(=Nc1ccc(C)cc1)Nc1ccc(C)cc1 +462586,CSC(=Nc1ccc(C)cc1)Nc1ccc(C)cc1,271.12635,[M+H]+,30.0,val,CSC(=Nc1ccc(C)cc1)Nc1ccc(C)cc1 +462587,CSC(=Nc1ccc(C)cc1)Nc1ccc(C)cc1,271.12635,[M+H]+,20.0,val,CSC(=Nc1ccc(C)cc1)Nc1ccc(C)cc1 +462588,CSC(=Nc1ccc(C)cc1)Nc1ccc(C)cc1,271.12635,[M+H]+,60.0,val,CSC(=Nc1ccc(C)cc1)Nc1ccc(C)cc1 +462589,CSC(=Nc1ccc(C)cc1)Nc1ccc(C)cc1,271.12635,[M+H]+,30.0,val,CSC(=Nc1ccc(C)cc1)Nc1ccc(C)cc1 +462590,CSC(=Nc1ccc(C)cc1)Nc1ccc(C)cc1,271.12635,[M+H]+,20.0,val,CSC(=Nc1ccc(C)cc1)Nc1ccc(C)cc1 +462591,CSC(=Nc1ccc(C)cc1)Nc1ccc(C)cc1,271.12635,[M+H]+,20.0,val,CSC(=Nc1ccc(C)cc1)Nc1ccc(C)cc1 +462592,CSC(=Nc1ccc(C)cc1)Nc1ccc(C)cc1,271.12635,[M+H]+,20.0,val,CSC(=Nc1ccc(C)cc1)Nc1ccc(C)cc1 +462593,CSC(=Nc1ccc(C)cc1)Nc1ccc(C)cc1,271.12635,[M+H]+,60.0,val,CSC(=Nc1ccc(C)cc1)Nc1ccc(C)cc1 +462594,CSC(=Nc1ccc(C)cc1)Nc1ccc(C)cc1,271.12635,[M+H]+,30.0,val,CSC(=Nc1ccc(C)cc1)Nc1ccc(C)cc1 +462595,CSC(=Nc1ccc(C)cc1)Nc1ccc(C)cc1,271.12635,[M+H]+,20.0,val,CSC(=Nc1ccc(C)cc1)Nc1ccc(C)cc1 +462596,CN(C)c1cc2c(cc1)nc1ccc(=[N+](C)C)cc-1s2,284.1216,[M]+,60.0,val,CN(C)c1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1 +462597,CN(C)c1cc2c(cc1)nc1ccc(=[N+](C)C)cc-1s2,284.1216,[M]+,60.0,val,CN(C)c1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1 +462598,CN(C)c1cc2c(cc1)nc1ccc(=[N+](C)C)cc-1s2,284.1216,[M]+,20.0,val,CN(C)c1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1 +462599,CN(C)c1cc2c(cc1)nc1ccc(=[N+](C)C)cc-1s2,284.1216,[M]+,60.0,val,CN(C)c1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1 +462600,CN(C)c1cc2c(cc1)nc1ccc(=[N+](C)C)cc-1s2,284.1216,[M]+,60.0,val,CN(C)c1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1 +462601,CN(C)c1cc2c(cc1)nc1ccc(=[N+](C)C)cc-1s2,284.1216,[M]+,20.0,val,CN(C)c1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1 +462602,CN(C)c1cc2c(cc1)nc1ccc(=[N+](C)C)cc-1s2,284.1216,[M]+,20.0,val,CN(C)c1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1 +462603,CN(C)c1cc2c(cc1)nc1ccc(=[N+](C)C)cc-1s2,284.1216,[M]+,60.0,val,CN(C)c1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1 +462604,CN(C)c1cc2c(cc1)nc1ccc(=[N+](C)C)cc-1s2,284.1216,[M]+,20.0,val,CN(C)c1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1 +462605,CN(C)c1cc2c(cc1)nc1ccc(=[N+](C)C)cc-1s2,284.1216,[M]+,60.0,val,CN(C)c1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1 +462606,CN(C)c1cc2c(cc1)nc1ccc(=[N+](C)C)cc-1s2,284.1216,[M]+,20.0,val,CN(C)c1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1 +462607,CN(C)c1cc2c(cc1)nc1ccc(=[N+](C)C)cc-1s2,284.1216,[M]+,20.0,val,CN(C)c1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1 +462608,CN(C)c1cc2c(cc1)nc1ccc(=[N+](C)C)cc-1s2,284.1216,[M]+,20.0,val,CN(C)c1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1 +462609,CN(C)c1cc2c(cc1)nc1ccc(=[N+](C)C)cc-1s2,284.1216,[M]+,60.0,val,CN(C)c1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1 +462610,CN(C)c1cc2c(cc1)nc1ccc(=[N+](C)C)cc-1s2,284.1216,[M]+,20.0,val,CN(C)c1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1 +462611,CN(C)c1cc2c(cc1)nc1ccc(=[N+](C)C)cc-1s2,284.1216,[M]+,60.0,val,CN(C)c1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1 +462612,CN(C)c1cc2c(cc1)nc1ccc(=[N+](C)C)cc-1s2,284.1216,[M]+,20.0,val,CN(C)c1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1 +462613,CN(C)c1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1,284.1216,[M]+,20.0,val,CN(C)c1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1 +462614,CN(C)c1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1,284.1216,[M]+,20.0,val,CN(C)c1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1 +462615,CN(C)c1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1,284.1216,[M]+,60.0,val,CN(C)c1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1 +462616,CN(C)c1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1,284.1216,[M]+,20.0,val,CN(C)c1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1 +462617,CN(C)c1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1,284.1216,[M]+,60.0,val,CN(C)c1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1 +462618,CN(C)c1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1,284.1216,[M]+,20.0,val,CN(C)c1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1 +462619,O=C(Nc1cn(Cc2ccncc2)nc1)C1CC12CCOC2,297.1357,[M-H]-,20.0,val,O=C(Nc1cnn(Cc2ccncc2)c1)C1CC12CCOC2 +462620,O=C(Nc1cn(Cc2ccncc2)nc1)C1CC12CCOC2,297.1357,[M-H]-,20.0,val,O=C(Nc1cnn(Cc2ccncc2)c1)C1CC12CCOC2 +462621,O=C(Nc1cn(Cc2ccncc2)nc1)C1CC12CCOC2,297.1357,[M-H]-,60.0,val,O=C(Nc1cnn(Cc2ccncc2)c1)C1CC12CCOC2 +462622,O=C(Nc1cn(Cc2ccncc2)nc1)C1CC12CCOC2,297.1357,[M-H]-,30.0,val,O=C(Nc1cnn(Cc2ccncc2)c1)C1CC12CCOC2 +462623,O=C(Nc1cn(Cc2ccncc2)nc1)C1CC12CCOC2,297.1357,[M-H]-,20.0,val,O=C(Nc1cnn(Cc2ccncc2)c1)C1CC12CCOC2 +462624,Cc1n[nH]c(C)c1NC(=O)C1CC(=O)N(c2ccccc2)C1,297.1357,[M-H]-,20.0,val,Cc1n[nH]c(C)c1NC(=O)C1CC(=O)N(c2ccccc2)C1 +462625,Cc1n[nH]c(C)c1NC(=O)C1CC(=O)N(c2ccccc2)C1,297.1357,[M-H]-,20.0,val,Cc1n[nH]c(C)c1NC(=O)C1CC(=O)N(c2ccccc2)C1 +462626,Cc1n[nH]c(C)c1NC(=O)C1CC(=O)N(c2ccccc2)C1,297.1357,[M-H]-,60.0,val,Cc1n[nH]c(C)c1NC(=O)C1CC(=O)N(c2ccccc2)C1 +462627,Cc1n[nH]c(C)c1NC(=O)C1CC(=O)N(c2ccccc2)C1,297.1357,[M-H]-,30.0,val,Cc1n[nH]c(C)c1NC(=O)C1CC(=O)N(c2ccccc2)C1 +462628,Cc1n[nH]c(C)c1NC(=O)C1CC(=O)N(c2ccccc2)C1,297.1357,[M-H]-,20.0,val,Cc1n[nH]c(C)c1NC(=O)C1CC(=O)N(c2ccccc2)C1 +462629,Cc1n[nH]c(C)c1NC(=O)C1CC(=O)N(c2ccccc2)C1,343.14118,[M+FA]-,20.0,val,Cc1n[nH]c(C)c1NC(=O)C1CC(=O)N(c2ccccc2)C1 +462630,Cc1n[nH]c(C)c1NC(=O)C1CC(=O)N(c2ccccc2)C1,343.14118,[M+FA]-,20.0,val,Cc1n[nH]c(C)c1NC(=O)C1CC(=O)N(c2ccccc2)C1 +462631,Cc1n[nH]c(C)c1NC(=O)C1CC(=O)N(c2ccccc2)C1,343.14118,[M+FA]-,60.0,val,Cc1n[nH]c(C)c1NC(=O)C1CC(=O)N(c2ccccc2)C1 +462632,Cc1n[nH]c(C)c1NC(=O)C1CC(=O)N(c2ccccc2)C1,343.14118,[M+FA]-,15.0,val,Cc1n[nH]c(C)c1NC(=O)C1CC(=O)N(c2ccccc2)C1 +462633,Cc1n[nH]c(C)c1NC(=O)C1CC(=O)N(c2ccccc2)C1,343.14118,[M+FA]-,20.0,val,Cc1n[nH]c(C)c1NC(=O)C1CC(=O)N(c2ccccc2)C1 +462634,NC(=O)C1(O)CCN(c2nc(-c3ccccc3)ncc2)CC1,297.1357,[M-H]-,20.0,val,NC(=O)C1(O)CCN(c2ccnc(-c3ccccc3)n2)CC1 +462635,NC(=O)C1(O)CCN(c2nc(-c3ccccc3)ncc2)CC1,297.1357,[M-H]-,20.0,val,NC(=O)C1(O)CCN(c2ccnc(-c3ccccc3)n2)CC1 +462636,NC(=O)C1(O)CCN(c2nc(-c3ccccc3)ncc2)CC1,297.1357,[M-H]-,60.0,val,NC(=O)C1(O)CCN(c2ccnc(-c3ccccc3)n2)CC1 +462637,NC(=O)C1(O)CCN(c2nc(-c3ccccc3)ncc2)CC1,297.1357,[M-H]-,30.0,val,NC(=O)C1(O)CCN(c2ccnc(-c3ccccc3)n2)CC1 +462638,NC(=O)C1(O)CCN(c2nc(-c3ccccc3)ncc2)CC1,297.1357,[M-H]-,20.0,val,NC(=O)C1(O)CCN(c2ccnc(-c3ccccc3)n2)CC1 +462639,NC(=O)C1(O)CCN(c2nc(-c3ccccc3)ncc2)CC1,333.11238,[M+Cl]-,15.0,val,NC(=O)C1(O)CCN(c2ccnc(-c3ccccc3)n2)CC1 +462640,NC(=O)C1(O)CCN(c2nc(-c3ccccc3)ncc2)CC1,333.11238,[M+Cl]-,20.0,val,NC(=O)C1(O)CCN(c2ccnc(-c3ccccc3)n2)CC1 +462641,NC(=O)C1(O)CCN(c2nc(-c3ccccc3)ncc2)CC1,343.14118,[M+FA]-,20.0,val,NC(=O)C1(O)CCN(c2ccnc(-c3ccccc3)n2)CC1 +462642,NC(=O)C1(O)CCN(c2nc(-c3ccccc3)ncc2)CC1,343.14118,[M+FA]-,20.0,val,NC(=O)C1(O)CCN(c2ccnc(-c3ccccc3)n2)CC1 +462643,NC(=O)C1(O)CCN(c2nc(-c3ccccc3)ncc2)CC1,343.14118,[M+FA]-,60.0,val,NC(=O)C1(O)CCN(c2ccnc(-c3ccccc3)n2)CC1 +462644,NC(=O)C1(O)CCN(c2nc(-c3ccccc3)ncc2)CC1,343.14118,[M+FA]-,15.0,val,NC(=O)C1(O)CCN(c2ccnc(-c3ccccc3)n2)CC1 +462645,NC(=O)C1(O)CCN(c2nc(-c3ccccc3)ncc2)CC1,343.14118,[M+FA]-,20.0,val,NC(=O)C1(O)CCN(c2ccnc(-c3ccccc3)n2)CC1 +462646,Cc1cc(N2CC3COCC(C2)O3)nc(-c2cnccc2)n1,299.15025,[M+H]+,20.0,val,Cc1cc(N2CC3COCC(C2)O3)nc(-c2cccnc2)n1 +462647,Cc1cc(N2CC3COCC(C2)O3)nc(-c2cnccc2)n1,299.15025,[M+H]+,20.0,val,Cc1cc(N2CC3COCC(C2)O3)nc(-c2cccnc2)n1 +462648,Cc1cc(N2CC3COCC(C2)O3)nc(-c2cnccc2)n1,299.15025,[M+H]+,60.0,val,Cc1cc(N2CC3COCC(C2)O3)nc(-c2cccnc2)n1 +462649,Cc1cc(N2CC3COCC(C2)O3)nc(-c2cnccc2)n1,299.15025,[M+H]+,20.0,val,Cc1cc(N2CC3COCC(C2)O3)nc(-c2cccnc2)n1 +462650,Cc1cc(N2CC3COCC(C2)O3)nc(-c2cnccc2)n1,299.15025,[M+H]+,75.0,val,Cc1cc(N2CC3COCC(C2)O3)nc(-c2cccnc2)n1 +462651,Cc1cc(N2CC3COCC(C2)O3)nc(-c2cnccc2)n1,299.15025,[M+H]+,60.0,val,Cc1cc(N2CC3COCC(C2)O3)nc(-c2cccnc2)n1 +462652,Cc1cc(N2CC3COCC(C2)O3)nc(-c2cnccc2)n1,299.15025,[M+H]+,20.0,val,Cc1cc(N2CC3COCC(C2)O3)nc(-c2cccnc2)n1 +462653,Cc1cc(N2CC3COCC(C2)O3)nc(-c2cnccc2)n1,299.15025,[M+H]+,75.0,val,Cc1cc(N2CC3COCC(C2)O3)nc(-c2cccnc2)n1 +462654,CN(Cc1cccc(=O)[nH]1)C(=O)Nc1cccc(C2CC2)n1,299.15025,[M+H]+,20.0,val,CN(Cc1cccc(=O)[nH]1)C(=O)Nc1cccc(C2CC2)n1 +462655,CN(Cc1cccc(=O)[nH]1)C(=O)Nc1cccc(C2CC2)n1,299.15025,[M+H]+,20.0,val,CN(Cc1cccc(=O)[nH]1)C(=O)Nc1cccc(C2CC2)n1 +462656,CN(Cc1cccc(=O)[nH]1)C(=O)Nc1cccc(C2CC2)n1,299.15025,[M+H]+,60.0,val,CN(Cc1cccc(=O)[nH]1)C(=O)Nc1cccc(C2CC2)n1 +462657,CN(Cc1cccc(=O)[nH]1)C(=O)Nc1cccc(C2CC2)n1,299.15025,[M+H]+,15.0,val,CN(Cc1cccc(=O)[nH]1)C(=O)Nc1cccc(C2CC2)n1 +462658,CN(Cc1cccc(=O)[nH]1)C(=O)Nc1cccc(C2CC2)n1,299.15025,[M+H]+,20.0,val,CN(Cc1cccc(=O)[nH]1)C(=O)Nc1cccc(C2CC2)n1 +462659,NC(=O)C1(O)CCN(c2nc(-c3ccccc3)ncc2)CC1,299.15025,[M+H]+,20.0,val,NC(=O)C1(O)CCN(c2ccnc(-c3ccccc3)n2)CC1 +462660,NC(=O)C1(O)CCN(c2nc(-c3ccccc3)ncc2)CC1,299.15025,[M+H]+,20.0,val,NC(=O)C1(O)CCN(c2ccnc(-c3ccccc3)n2)CC1 +462661,NC(=O)C1(O)CCN(c2nc(-c3ccccc3)ncc2)CC1,299.15025,[M+H]+,60.0,val,NC(=O)C1(O)CCN(c2ccnc(-c3ccccc3)n2)CC1 +462662,NC(=O)C1(O)CCN(c2nc(-c3ccccc3)ncc2)CC1,299.15025,[M+H]+,20.0,val,NC(=O)C1(O)CCN(c2ccnc(-c3ccccc3)n2)CC1 +462663,NC(=O)C1(O)CCN(c2nc(-c3ccccc3)ncc2)CC1,299.15025,[M+H]+,45.0,val,NC(=O)C1(O)CCN(c2ccnc(-c3ccccc3)n2)CC1 +462664,NC(=O)C1(O)CCN(c2nc(-c3ccccc3)ncc2)CC1,299.15025,[M+H]+,60.0,val,NC(=O)C1(O)CCN(c2ccnc(-c3ccccc3)n2)CC1 +462665,NC(=O)C1(O)CCN(c2nc(-c3ccccc3)ncc2)CC1,299.15025,[M+H]+,20.0,val,NC(=O)C1(O)CCN(c2ccnc(-c3ccccc3)n2)CC1 +462666,NC(=O)C1(O)CCN(c2nc(-c3ccccc3)ncc2)CC1,299.15025,[M+H]+,45.0,val,NC(=O)C1(O)CCN(c2ccnc(-c3ccccc3)n2)CC1 +462667,O=C(Cc1noc(C2CC23CCNC3)n1)Nc1ccccc1,299.15025,[M+H]+,20.0,val,O=C(Cc1noc(C2CC23CCNC3)n1)Nc1ccccc1 +462668,O=C(Cc1noc(C2CC23CCNC3)n1)Nc1ccccc1,299.15025,[M+H]+,20.0,val,O=C(Cc1noc(C2CC23CCNC3)n1)Nc1ccccc1 +462669,O=C(Cc1noc(C2CC23CCNC3)n1)Nc1ccccc1,299.15025,[M+H]+,60.0,val,O=C(Cc1noc(C2CC23CCNC3)n1)Nc1ccccc1 +462670,O=C(Cc1noc(C2CC23CCNC3)n1)Nc1ccccc1,299.15025,[M+H]+,30.0,val,O=C(Cc1noc(C2CC23CCNC3)n1)Nc1ccccc1 +462671,O=C(Cc1noc(C2CC23CCNC3)n1)Nc1ccccc1,299.15025,[M+H]+,20.0,val,O=C(Cc1noc(C2CC23CCNC3)n1)Nc1ccccc1 +462672,O=C(Cc1noc(C2CC23CCNC3)n1)Nc1ccccc1,299.15025,[M+H]+,60.0,val,O=C(Cc1noc(C2CC23CCNC3)n1)Nc1ccccc1 +462673,O=C(Cc1noc(C2CC23CCNC3)n1)Nc1ccccc1,299.15025,[M+H]+,30.0,val,O=C(Cc1noc(C2CC23CCNC3)n1)Nc1ccccc1 +462674,O=C(Cc1noc(C2CC23CCNC3)n1)Nc1ccccc1,299.15025,[M+H]+,20.0,val,O=C(Cc1noc(C2CC23CCNC3)n1)Nc1ccccc1 +462675,Cc1cnc(NCCN2Cc3ccccc3OCC2=O)nc1,299.15025,[M+H]+,20.0,val,Cc1cnc(NCCN2Cc3ccccc3OCC2=O)nc1 +462676,Cc1cnc(NCCN2Cc3ccccc3OCC2=O)nc1,299.15025,[M+H]+,20.0,val,Cc1cnc(NCCN2Cc3ccccc3OCC2=O)nc1 +462677,Cc1cnc(NCCN2Cc3ccccc3OCC2=O)nc1,299.15025,[M+H]+,60.0,val,Cc1cnc(NCCN2Cc3ccccc3OCC2=O)nc1 +462678,Cc1cnc(NCCN2Cc3ccccc3OCC2=O)nc1,299.15025,[M+H]+,30.0,val,Cc1cnc(NCCN2Cc3ccccc3OCC2=O)nc1 +462679,Cc1cnc(NCCN2Cc3ccccc3OCC2=O)nc1,299.15025,[M+H]+,20.0,val,Cc1cnc(NCCN2Cc3ccccc3OCC2=O)nc1 +462680,Cc1cnc(NCCN2Cc3ccccc3OCC2=O)nc1,299.15025,[M+H]+,60.0,val,Cc1cnc(NCCN2Cc3ccccc3OCC2=O)nc1 +462681,Cc1cnc(NCCN2Cc3ccccc3OCC2=O)nc1,299.15025,[M+H]+,30.0,val,Cc1cnc(NCCN2Cc3ccccc3OCC2=O)nc1 +462682,Cc1cnc(NCCN2Cc3ccccc3OCC2=O)nc1,299.15025,[M+H]+,20.0,val,Cc1cnc(NCCN2Cc3ccccc3OCC2=O)nc1 +462683,Cc1n[nH]c(C)c1NC(=O)C1CC(=O)N(c2ccccc2)C1,299.15025,[M+H]+,20.0,val,Cc1n[nH]c(C)c1NC(=O)C1CC(=O)N(c2ccccc2)C1 +462684,Cc1n[nH]c(C)c1NC(=O)C1CC(=O)N(c2ccccc2)C1,299.15025,[M+H]+,20.0,val,Cc1n[nH]c(C)c1NC(=O)C1CC(=O)N(c2ccccc2)C1 +462685,Cc1n[nH]c(C)c1NC(=O)C1CC(=O)N(c2ccccc2)C1,299.15025,[M+H]+,30.0,val,Cc1n[nH]c(C)c1NC(=O)C1CC(=O)N(c2ccccc2)C1 +462686,Cc1n[nH]c(C)c1NC(=O)C1CC(=O)N(c2ccccc2)C1,299.15025,[M+H]+,60.0,val,Cc1n[nH]c(C)c1NC(=O)C1CC(=O)N(c2ccccc2)C1 +462687,Cc1n[nH]c(C)c1NC(=O)C1CC(=O)N(c2ccccc2)C1,299.15025,[M+H]+,15.0,val,Cc1n[nH]c(C)c1NC(=O)C1CC(=O)N(c2ccccc2)C1 +462688,Cc1n[nH]c(C)c1NC(=O)C1CC(=O)N(c2ccccc2)C1,299.15025,[M+H]+,20.0,val,Cc1n[nH]c(C)c1NC(=O)C1CC(=O)N(c2ccccc2)C1 +462689,Cc1n[nH]c(C)c1NC(=O)C1CC(=O)N(c2ccccc2)C1,299.15025,[M+H]+,60.0,val,Cc1n[nH]c(C)c1NC(=O)C1CC(=O)N(c2ccccc2)C1 +462690,Cc1n[nH]c(C)c1NC(=O)C1CC(=O)N(c2ccccc2)C1,299.15025,[M+H]+,20.0,val,Cc1n[nH]c(C)c1NC(=O)C1CC(=O)N(c2ccccc2)C1 +462691,O=C1NCCC1(c1nc(-c2ccncc2)no1)C1CCCC1,299.15025,[M+H]+,60.0,val,O=C1NCCC1(c1nc(-c2ccncc2)no1)C1CCCC1 +462692,O=C1NCCC1(c1nc(-c2ccncc2)no1)C1CCCC1,299.15025,[M+H]+,60.0,val,O=C1NCCC1(c1nc(-c2ccncc2)no1)C1CCCC1 +462693,O=C1NCCC1(c1nc(-c2ccncc2)no1)C1CCCC1,299.15025,[M+H]+,20.0,val,O=C1NCCC1(c1nc(-c2ccncc2)no1)C1CCCC1 +462694,O=C1NCCC1(c1nc(-c2ccncc2)no1)C1CCCC1,299.15025,[M+H]+,60.0,val,O=C1NCCC1(c1nc(-c2ccncc2)no1)C1CCCC1 +462695,O=C1NCCC1(c1nc(-c2ccncc2)no1)C1CCCC1,299.15025,[M+H]+,45.0,val,O=C1NCCC1(c1nc(-c2ccncc2)no1)C1CCCC1 +462696,O=C1NCCC1(c1nc(-c2ccncc2)no1)C1CCCC1,299.15025,[M+H]+,20.0,val,O=C1NCCC1(c1nc(-c2ccncc2)no1)C1CCCC1 +462697,O=C1NCCC1(c1nc(-c2ccncc2)no1)C1CCCC1,299.15025,[M+H]+,60.0,val,O=C1NCCC1(c1nc(-c2ccncc2)no1)C1CCCC1 +462698,O=c1c2c(cnn1CCN1CCOCC1)c1ccccc1[nH]2,299.15025,[M+H]+,20.0,val,O=c1c2[nH]c3ccccc3c2cnn1CCN1CCOCC1 +462699,O=c1c2c(cnn1CCN1CCOCC1)c1ccccc1[nH]2,299.15025,[M+H]+,20.0,val,O=c1c2[nH]c3ccccc3c2cnn1CCN1CCOCC1 +462700,O=c1c2c(cnn1CCN1CCOCC1)c1ccccc1[nH]2,299.15025,[M+H]+,30.0,val,O=c1c2[nH]c3ccccc3c2cnn1CCN1CCOCC1 +462701,O=c1c2c(cnn1CCN1CCOCC1)c1ccccc1[nH]2,299.15025,[M+H]+,60.0,val,O=c1c2[nH]c3ccccc3c2cnn1CCN1CCOCC1 +462702,O=c1c2c(cnn1CCN1CCOCC1)c1ccccc1[nH]2,299.15025,[M+H]+,15.0,val,O=c1c2[nH]c3ccccc3c2cnn1CCN1CCOCC1 +462703,O=c1c2c(cnn1CCN1CCOCC1)c1ccccc1[nH]2,299.15025,[M+H]+,20.0,val,O=c1c2[nH]c3ccccc3c2cnn1CCN1CCOCC1 +462704,O=c1c2c(cnn1CCN1CCOCC1)c1ccccc1[nH]2,299.15025,[M+H]+,60.0,val,O=c1c2[nH]c3ccccc3c2cnn1CCN1CCOCC1 +462705,O=c1c2c(cnn1CCN1CCOCC1)c1ccccc1[nH]2,299.15025,[M+H]+,20.0,val,O=c1c2[nH]c3ccccc3c2cnn1CCN1CCOCC1 +462706,O=C(NC12CCCC1NCC2)c1coc(-c2ccccn2)n1,299.15025,[M+H]+,20.0,val,O=C(NC12CCCC1NCC2)c1coc(-c2ccccn2)n1 +462707,O=C(NC12CCCC1NCC2)c1coc(-c2ccccn2)n1,299.15025,[M+H]+,20.0,val,O=C(NC12CCCC1NCC2)c1coc(-c2ccccn2)n1 +462708,O=C(NC12CCCC1NCC2)c1coc(-c2ccccn2)n1,299.15025,[M+H]+,60.0,val,O=C(NC12CCCC1NCC2)c1coc(-c2ccccn2)n1 +462709,O=C(NC12CCCC1NCC2)c1coc(-c2ccccn2)n1,299.15025,[M+H]+,20.0,val,O=C(NC12CCCC1NCC2)c1coc(-c2ccccn2)n1 +462710,O=C(NC12CCCC1NCC2)c1coc(-c2ccccn2)n1,299.15025,[M+H]+,45.0,val,O=C(NC12CCCC1NCC2)c1coc(-c2ccccn2)n1 +462711,O=C(NC12CCCC1NCC2)c1coc(-c2ccccn2)n1,299.15025,[M+H]+,60.0,val,O=C(NC12CCCC1NCC2)c1coc(-c2ccccn2)n1 +462712,O=C(NC12CCCC1NCC2)c1coc(-c2ccccn2)n1,299.15025,[M+H]+,20.0,val,O=C(NC12CCCC1NCC2)c1coc(-c2ccccn2)n1 +462713,O=C(NC12CCCC1NCC2)c1coc(-c2ccccn2)n1,299.15025,[M+H]+,45.0,val,O=C(NC12CCCC1NCC2)c1coc(-c2ccccn2)n1 +462714,O=C(Nc1cn(Cc2ccncc2)nc1)C1CC12CCOC2,299.15025,[M+H]+,20.0,val,O=C(Nc1cnn(Cc2ccncc2)c1)C1CC12CCOC2 +462715,O=C(Nc1cn(Cc2ccncc2)nc1)C1CC12CCOC2,299.15025,[M+H]+,20.0,val,O=C(Nc1cnn(Cc2ccncc2)c1)C1CC12CCOC2 +462716,O=C(Nc1cn(Cc2ccncc2)nc1)C1CC12CCOC2,299.15025,[M+H]+,60.0,val,O=C(Nc1cnn(Cc2ccncc2)c1)C1CC12CCOC2 +462717,O=C(Nc1cn(Cc2ccncc2)nc1)C1CC12CCOC2,299.15025,[M+H]+,15.0,val,O=C(Nc1cnn(Cc2ccncc2)c1)C1CC12CCOC2 +462718,O=C(Nc1cn(Cc2ccncc2)nc1)C1CC12CCOC2,299.15025,[M+H]+,20.0,val,O=C(Nc1cnn(Cc2ccncc2)c1)C1CC12CCOC2 +462719,CC(C)[C@@H](C(=O)Nc1c[nH]nc1)N1Cc2ccccc2C1=O,299.15025,[M+H]+,20.0,val,CC(C)[C@@H](C(=O)Nc1cn[nH]c1)N1Cc2ccccc2C1=O +462720,CC(C)[C@@H](C(=O)Nc1c[nH]nc1)N1Cc2ccccc2C1=O,299.15025,[M+H]+,20.0,val,CC(C)[C@@H](C(=O)Nc1cn[nH]c1)N1Cc2ccccc2C1=O +462721,CC(C)[C@@H](C(=O)Nc1c[nH]nc1)N1Cc2ccccc2C1=O,299.15025,[M+H]+,60.0,val,CC(C)[C@@H](C(=O)Nc1cn[nH]c1)N1Cc2ccccc2C1=O +462722,CC(C)[C@@H](C(=O)Nc1c[nH]nc1)N1Cc2ccccc2C1=O,299.15025,[M+H]+,15.0,val,CC(C)[C@@H](C(=O)Nc1cn[nH]c1)N1Cc2ccccc2C1=O +462723,CC(C)[C@@H](C(=O)Nc1c[nH]nc1)N1Cc2ccccc2C1=O,299.15025,[M+H]+,20.0,val,CC(C)[C@@H](C(=O)Nc1cn[nH]c1)N1Cc2ccccc2C1=O +462724,O=C(c1cccc(Cn2ccnn2)c1)N1C[C@H]2COC[C@H]2C1,299.15025,[M+H]+,20.0,val,O=C(c1cccc(Cn2ccnn2)c1)N1C[C@H]2COC[C@H]2C1 +462725,O=C(c1cccc(Cn2ccnn2)c1)N1C[C@H]2COC[C@H]2C1,299.15025,[M+H]+,20.0,val,O=C(c1cccc(Cn2ccnn2)c1)N1C[C@H]2COC[C@H]2C1 +462726,O=C(c1cccc(Cn2ccnn2)c1)N1C[C@H]2COC[C@H]2C1,299.15025,[M+H]+,60.0,val,O=C(c1cccc(Cn2ccnn2)c1)N1C[C@H]2COC[C@H]2C1 +462727,O=C(c1cccc(Cn2ccnn2)c1)N1C[C@H]2COC[C@H]2C1,299.15025,[M+H]+,30.0,val,O=C(c1cccc(Cn2ccnn2)c1)N1C[C@H]2COC[C@H]2C1 +462728,O=C(c1cccc(Cn2ccnn2)c1)N1C[C@H]2COC[C@H]2C1,299.15025,[M+H]+,20.0,val,O=C(c1cccc(Cn2ccnn2)c1)N1C[C@H]2COC[C@H]2C1 +462729,O=C(NCC(=O)N1CCCC1)Nc1cc2c(cc1)cncc2,297.1357,[M-H]-,20.0,val,O=C(NCC(=O)N1CCCC1)Nc1ccc2cnccc2c1 +462730,O=C(NCC(=O)N1CCCC1)Nc1cc2c(cc1)cncc2,297.1357,[M-H]-,20.0,val,O=C(NCC(=O)N1CCCC1)Nc1ccc2cnccc2c1 +462731,O=C(NCC(=O)N1CCCC1)Nc1cc2c(cc1)cncc2,297.1357,[M-H]-,60.0,val,O=C(NCC(=O)N1CCCC1)Nc1ccc2cnccc2c1 +462732,O=C(NCC(=O)N1CCCC1)Nc1cc2c(cc1)cncc2,297.1357,[M-H]-,30.0,val,O=C(NCC(=O)N1CCCC1)Nc1ccc2cnccc2c1 +462733,O=C(NCC(=O)N1CCCC1)Nc1cc2c(cc1)cncc2,297.1357,[M-H]-,20.0,val,O=C(NCC(=O)N1CCCC1)Nc1ccc2cnccc2c1 +462734,O=C(NCC(=O)N1CCCC1)Nc1cc2c(cc1)cncc2,333.11238,[M+Cl]-,20.0,val,O=C(NCC(=O)N1CCCC1)Nc1ccc2cnccc2c1 +462735,O=C(NCC(=O)N1CCCC1)Nc1cc2c(cc1)cncc2,333.11238,[M+Cl]-,20.0,val,O=C(NCC(=O)N1CCCC1)Nc1ccc2cnccc2c1 +462736,O=C(NCC(=O)N1CCCC1)Nc1cc2c(cc1)cncc2,333.11238,[M+Cl]-,15.0,val,O=C(NCC(=O)N1CCCC1)Nc1ccc2cnccc2c1 +462737,O=C(NCC(=O)N1CCCC1)Nc1cc2c(cc1)cncc2,333.11238,[M+Cl]-,20.0,val,O=C(NCC(=O)N1CCCC1)Nc1ccc2cnccc2c1 +462738,O=C(NCC(=O)N1CCCC1)Nc1cc2c(cc1)cncc2,343.14118,[M+FA]-,20.0,val,O=C(NCC(=O)N1CCCC1)Nc1ccc2cnccc2c1 +462739,O=C(NCC(=O)N1CCCC1)Nc1cc2c(cc1)cncc2,343.14118,[M+FA]-,20.0,val,O=C(NCC(=O)N1CCCC1)Nc1ccc2cnccc2c1 +462740,O=C(NCC(=O)N1CCCC1)Nc1cc2c(cc1)cncc2,343.14118,[M+FA]-,60.0,val,O=C(NCC(=O)N1CCCC1)Nc1ccc2cnccc2c1 +462741,O=C(NCC(=O)N1CCCC1)Nc1cc2c(cc1)cncc2,343.14118,[M+FA]-,15.0,val,O=C(NCC(=O)N1CCCC1)Nc1ccc2cnccc2c1 +462742,O=C(NCC(=O)N1CCCC1)Nc1cc2c(cc1)cncc2,343.14118,[M+FA]-,20.0,val,O=C(NCC(=O)N1CCCC1)Nc1ccc2cnccc2c1 +462743,O=C(CCNNC(=O)c1ccncc1)NCc1ccccc1,297.1357,[M-H]-,20.0,val,O=C(CCNNC(=O)c1ccncc1)NCc1ccccc1 +462744,O=C(CCNNC(=O)c1ccncc1)NCc1ccccc1,297.1357,[M-H]-,20.0,val,O=C(CCNNC(=O)c1ccncc1)NCc1ccccc1 +462745,O=C(CCNNC(=O)c1ccncc1)NCc1ccccc1,297.1357,[M-H]-,60.0,val,O=C(CCNNC(=O)c1ccncc1)NCc1ccccc1 +462746,O=C(CCNNC(=O)c1ccncc1)NCc1ccccc1,297.1357,[M-H]-,15.0,val,O=C(CCNNC(=O)c1ccncc1)NCc1ccccc1 +462747,O=C(CCNNC(=O)c1ccncc1)NCc1ccccc1,297.1357,[M-H]-,20.0,val,O=C(CCNNC(=O)c1ccncc1)NCc1ccccc1 +462748,O=C(CCNNC(=O)c1ccncc1)NCc1ccccc1,299.15025,[M+H]+,20.0,val,O=C(CCNNC(=O)c1ccncc1)NCc1ccccc1 +462749,O=C(CCNNC(=O)c1ccncc1)NCc1ccccc1,299.15025,[M+H]+,20.0,val,O=C(CCNNC(=O)c1ccncc1)NCc1ccccc1 +462750,O=C(CCNNC(=O)c1ccncc1)NCc1ccccc1,299.15025,[M+H]+,30.0,val,O=C(CCNNC(=O)c1ccncc1)NCc1ccccc1 +462751,O=C(CCNNC(=O)c1ccncc1)NCc1ccccc1,299.15025,[M+H]+,60.0,val,O=C(CCNNC(=O)c1ccncc1)NCc1ccccc1 +462752,O=C(CCNNC(=O)c1ccncc1)NCc1ccccc1,299.15025,[M+H]+,15.0,val,O=C(CCNNC(=O)c1ccncc1)NCc1ccccc1 +462753,O=C(CCNNC(=O)c1ccncc1)NCc1ccccc1,299.15025,[M+H]+,20.0,val,O=C(CCNNC(=O)c1ccncc1)NCc1ccccc1 +462754,O=C(CCNNC(=O)c1ccncc1)NCc1ccccc1,299.15025,[M+H]+,60.0,val,O=C(CCNNC(=O)c1ccncc1)NCc1ccccc1 +462755,O=C(CCNNC(=O)c1ccncc1)NCc1ccccc1,299.15025,[M+H]+,20.0,val,O=C(CCNNC(=O)c1ccncc1)NCc1ccccc1 +462756,COCc1cc(-c2cc3c(nc2)N(C(N)=O)CCC3)cnc1,299.15025,[M+H]+,20.0,val,COCc1cncc(-c2cnc3c(c2)CCCN3C(N)=O)c1 +462757,COCc1cc(-c2cc3c(nc2)N(C(N)=O)CCC3)cnc1,299.15025,[M+H]+,20.0,val,COCc1cncc(-c2cnc3c(c2)CCCN3C(N)=O)c1 +462758,COCc1cc(-c2cc3c(nc2)N(C(N)=O)CCC3)cnc1,299.15025,[M+H]+,60.0,val,COCc1cncc(-c2cnc3c(c2)CCCN3C(N)=O)c1 +462759,COCc1cc(-c2cc3c(nc2)N(C(N)=O)CCC3)cnc1,299.15025,[M+H]+,30.0,val,COCc1cncc(-c2cnc3c(c2)CCCN3C(N)=O)c1 +462760,COCc1cc(-c2cc3c(nc2)N(C(N)=O)CCC3)cnc1,299.15025,[M+H]+,20.0,val,COCc1cncc(-c2cnc3c(c2)CCCN3C(N)=O)c1 +462761,O=C(NCC(=O)N1CCCC1)Nc1cc2c(cc1)cncc2,299.15025,[M+H]+,15.0,val,O=C(NCC(=O)N1CCCC1)Nc1ccc2cnccc2c1 +462762,O=C(NCC(=O)N1CCCC1)Nc1cc2c(cc1)cncc2,299.15025,[M+H]+,15.0,val,O=C(NCC(=O)N1CCCC1)Nc1ccc2cnccc2c1 +462763,O=C(NCC(=O)N1CCCC1)Nc1cc2c(cc1)cncc2,299.15025,[M+H]+,20.0,val,O=C(NCC(=O)N1CCCC1)Nc1ccc2cnccc2c1 +462764,O=C(NCC(=O)N1CCCC1)Nc1cc2c(cc1)cncc2,299.15025,[M+H]+,60.0,val,O=C(NCC(=O)N1CCCC1)Nc1ccc2cnccc2c1 +462765,O=C(NCC(=O)N1CCCC1)Nc1cc2c(cc1)cncc2,299.15025,[M+H]+,15.0,val,O=C(NCC(=O)N1CCCC1)Nc1ccc2cnccc2c1 +462766,c1cnc(N2CCN(Cc3cc4c(cc3)OCO4)CC2)nc1,299.15025,[M+H]+,20.0,val,c1cnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc1 +462767,c1cnc(N2CCN(Cc3cc4c(cc3)OCO4)CC2)nc1,299.15025,[M+H]+,20.0,val,c1cnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc1 +462768,c1cnc(N2CCN(Cc3cc4c(cc3)OCO4)CC2)nc1,299.15025,[M+H]+,15.0,val,c1cnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc1 +462769,c1cnc(N2CCN(Cc3cc4c(cc3)OCO4)CC2)nc1,299.15025,[M+H]+,60.0,val,c1cnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc1 +462770,c1cnc(N2CCN(Cc3cc4c(cc3)OCO4)CC2)nc1,299.15025,[M+H]+,30.0,val,c1cnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc1 +462771,c1cnc(N2CCN(Cc3cc4c(cc3)OCO4)CC2)nc1,299.15025,[M+H]+,20.0,val,c1cnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc1 +462772,c1cnc(N2CCN(Cc3cc4c(cc3)OCO4)CC2)nc1,299.15025,[M+H]+,60.0,val,c1cnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc1 +462773,c1cnc(N2CCN(Cc3cc4c(cc3)OCO4)CC2)nc1,299.15025,[M+H]+,20.0,val,c1cnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc1 +462774,c1cnc(N2CCN(Cc3cc4c(cc3)OCO4)CC2)nc1,299.15025,[M+H]+,20.0,val,c1cnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc1 +462775,c1cnc(N2CCN(Cc3cc4c(cc3)OCO4)CC2)nc1,299.15025,[M+H]+,20.0,val,c1cnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc1 +462776,c1cnc(N2CCN(Cc3cc4c(cc3)OCO4)CC2)nc1,299.15025,[M+H]+,60.0,val,c1cnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc1 +462777,c1cnc(N2CCN(Cc3cc4c(cc3)OCO4)CC2)nc1,299.15025,[M+H]+,30.0,val,c1cnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc1 +462778,c1cnc(N2CCN(Cc3cc4c(cc3)OCO4)CC2)nc1,299.15025,[M+H]+,20.0,val,c1cnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc1 +462779,c1cnc(N2CCN(Cc3cc4c(cc3)OCO4)CC2)nc1,299.15025,[M+H]+,60.0,val,c1cnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc1 +462780,c1cnc(N2CCN(Cc3cc4c(cc3)OCO4)CC2)nc1,299.15025,[M+H]+,30.0,val,c1cnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc1 +462781,c1cnc(N2CCN(Cc3cc4c(cc3)OCO4)CC2)nc1,299.15025,[M+H]+,20.0,val,c1cnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc1 +462782,CN1CCN(c2nc(-c3ccccc3)cc(C(=O)O)n2)CC1,299.15025,[M+H]+,20.0,val,CN1CCN(c2nc(C(=O)O)cc(-c3ccccc3)n2)CC1 +462783,CN1CCN(c2nc(-c3ccccc3)cc(C(=O)O)n2)CC1,299.15025,[M+H]+,20.0,val,CN1CCN(c2nc(C(=O)O)cc(-c3ccccc3)n2)CC1 +462784,CN1CCN(c2nc(-c3ccccc3)cc(C(=O)O)n2)CC1,299.15025,[M+H]+,60.0,val,CN1CCN(c2nc(C(=O)O)cc(-c3ccccc3)n2)CC1 +462785,CN1CCN(c2nc(-c3ccccc3)cc(C(=O)O)n2)CC1,299.15025,[M+H]+,30.0,val,CN1CCN(c2nc(C(=O)O)cc(-c3ccccc3)n2)CC1 +462786,CN1CCN(c2nc(-c3ccccc3)cc(C(=O)O)n2)CC1,299.15025,[M+H]+,20.0,val,CN1CCN(c2nc(C(=O)O)cc(-c3ccccc3)n2)CC1 +462787,CN1CCN(c2nc(-c3ccccc3)cc(C(=O)O)n2)CC1,299.15025,[M+H]+,60.0,val,CN1CCN(c2nc(C(=O)O)cc(-c3ccccc3)n2)CC1 +462788,CN1CCN(c2nc(-c3ccccc3)cc(C(=O)O)n2)CC1,299.15025,[M+H]+,30.0,val,CN1CCN(c2nc(C(=O)O)cc(-c3ccccc3)n2)CC1 +462789,CN1CCN(c2nc(-c3ccccc3)cc(C(=O)O)n2)CC1,299.15025,[M+H]+,20.0,val,CN1CCN(c2nc(C(=O)O)cc(-c3ccccc3)n2)CC1 +462790,CCSc1nnc(NC(=O)C2CCC(=O)N2S(=O)(=O)c2ccc(C)cc2)s1,425.04174,[M-H]-,20.0,val,CCSc1nnc(NC(=O)C2CCC(=O)N2S(=O)(=O)c2ccc(C)cc2)s1 +462791,CCSc1nnc(NC(=O)C2CCC(=O)N2S(=O)(=O)c2ccc(C)cc2)s1,425.04174,[M-H]-,20.0,val,CCSc1nnc(NC(=O)C2CCC(=O)N2S(=O)(=O)c2ccc(C)cc2)s1 +462792,CCSc1nnc(NC(=O)C2CCC(=O)N2S(=O)(=O)c2ccc(C)cc2)s1,425.04174,[M-H]-,30.0,val,CCSc1nnc(NC(=O)C2CCC(=O)N2S(=O)(=O)c2ccc(C)cc2)s1 +462793,CCSc1nnc(NC(=O)C2CCC(=O)N2S(=O)(=O)c2ccc(C)cc2)s1,425.04174,[M-H]-,60.0,val,CCSc1nnc(NC(=O)C2CCC(=O)N2S(=O)(=O)c2ccc(C)cc2)s1 +462794,CCSc1nnc(NC(=O)C2CCC(=O)N2S(=O)(=O)c2ccc(C)cc2)s1,425.04174,[M-H]-,20.0,val,CCSc1nnc(NC(=O)C2CCC(=O)N2S(=O)(=O)c2ccc(C)cc2)s1 +462795,CCSc1nnc(NC(=O)C2CCC(=O)N2S(=O)(=O)c2ccc(C)cc2)s1,425.04174,[M-H]-,45.0,val,CCSc1nnc(NC(=O)C2CCC(=O)N2S(=O)(=O)c2ccc(C)cc2)s1 +462796,CCSc1nnc(NC(=O)C2CCC(=O)N2S(=O)(=O)c2ccc(C)cc2)s1,425.04174,[M-H]-,60.0,val,CCSc1nnc(NC(=O)C2CCC(=O)N2S(=O)(=O)c2ccc(C)cc2)s1 +462797,CCSc1nnc(NC(=O)C2CCC(=O)N2S(=O)(=O)c2ccc(C)cc2)s1,425.04174,[M-H]-,20.0,val,CCSc1nnc(NC(=O)C2CCC(=O)N2S(=O)(=O)c2ccc(C)cc2)s1 +462798,CCSc1nnc(NC(=O)C2CCC(=O)N2S(=O)(=O)c2ccc(C)cc2)s1,427.05629,[M+H]+,20.0,val,CCSc1nnc(NC(=O)C2CCC(=O)N2S(=O)(=O)c2ccc(C)cc2)s1 +462799,CCSc1nnc(NC(=O)C2CCC(=O)N2S(=O)(=O)c2ccc(C)cc2)s1,427.05629,[M+H]+,20.0,val,CCSc1nnc(NC(=O)C2CCC(=O)N2S(=O)(=O)c2ccc(C)cc2)s1 +462800,CCSc1nnc(NC(=O)C2CCC(=O)N2S(=O)(=O)c2ccc(C)cc2)s1,427.05629,[M+H]+,60.0,val,CCSc1nnc(NC(=O)C2CCC(=O)N2S(=O)(=O)c2ccc(C)cc2)s1 +462801,CCSc1nnc(NC(=O)C2CCC(=O)N2S(=O)(=O)c2ccc(C)cc2)s1,427.05629,[M+H]+,30.0,val,CCSc1nnc(NC(=O)C2CCC(=O)N2S(=O)(=O)c2ccc(C)cc2)s1 +462802,CCSc1nnc(NC(=O)C2CCC(=O)N2S(=O)(=O)c2ccc(C)cc2)s1,427.05629,[M+H]+,20.0,val,CCSc1nnc(NC(=O)C2CCC(=O)N2S(=O)(=O)c2ccc(C)cc2)s1 +462803,c1nc(N2CCC(c3nncn3C3CC3)CC2)c2ccsc2n1,327.13864,[M+H]+,20.0,val,c1nc(N2CCC(c3nncn3C3CC3)CC2)c2ccsc2n1 +462804,c1nc(N2CCC(c3nncn3C3CC3)CC2)c2ccsc2n1,327.13864,[M+H]+,20.0,val,c1nc(N2CCC(c3nncn3C3CC3)CC2)c2ccsc2n1 +462805,c1nc(N2CCC(c3nncn3C3CC3)CC2)c2ccsc2n1,327.13864,[M+H]+,60.0,val,c1nc(N2CCC(c3nncn3C3CC3)CC2)c2ccsc2n1 +462806,c1nc(N2CCC(c3nncn3C3CC3)CC2)c2ccsc2n1,327.13864,[M+H]+,20.0,val,c1nc(N2CCC(c3nncn3C3CC3)CC2)c2ccsc2n1 +462807,c1nc(N2CCC(c3nncn3C3CC3)CC2)c2ccsc2n1,327.13864,[M+H]+,45.0,val,c1nc(N2CCC(c3nncn3C3CC3)CC2)c2ccsc2n1 +462808,CCc1nc(N2CCN(c3ncccn3)CC2)c2ccsc2n1,327.13864,[M+H]+,20.0,val,CCc1nc(N2CCN(c3ncccn3)CC2)c2ccsc2n1 +462809,CCc1nc(N2CCN(c3ncccn3)CC2)c2ccsc2n1,327.13864,[M+H]+,20.0,val,CCc1nc(N2CCN(c3ncccn3)CC2)c2ccsc2n1 +462810,CCc1nc(N2CCN(c3ncccn3)CC2)c2ccsc2n1,327.13864,[M+H]+,60.0,val,CCc1nc(N2CCN(c3ncccn3)CC2)c2ccsc2n1 +462811,CCc1nc(N2CCN(c3ncccn3)CC2)c2ccsc2n1,327.13864,[M+H]+,20.0,val,CCc1nc(N2CCN(c3ncccn3)CC2)c2ccsc2n1 +462812,CCc1nc(N2CCN(c3ncccn3)CC2)c2ccsc2n1,327.13864,[M+H]+,45.0,val,CCc1nc(N2CCN(c3ncccn3)CC2)c2ccsc2n1 +462813,CCc1nc(N2CCN(c3ncccn3)CC2)c2ccsc2n1,327.13864,[M+H]+,60.0,val,CCc1nc(N2CCN(c3ncccn3)CC2)c2ccsc2n1 +462814,CCc1nc(N2CCN(c3ncccn3)CC2)c2ccsc2n1,327.13864,[M+H]+,20.0,val,CCc1nc(N2CCN(c3ncccn3)CC2)c2ccsc2n1 +462815,CCc1nc(N2CCN(c3ncccn3)CC2)c2ccsc2n1,327.13864,[M+H]+,45.0,val,CCc1nc(N2CCN(c3ncccn3)CC2)c2ccsc2n1 +462816,CCN(CC)Cc1nnc2sc(-c3c[nH]c4ccccc34)nn12,325.12409,[M-H]-,20.0,val,CCN(CC)Cc1nnc2sc(-c3c[nH]c4ccccc34)nn12 +462817,CCN(CC)Cc1nnc2sc(-c3c[nH]c4ccccc34)nn12,325.12409,[M-H]-,20.0,val,CCN(CC)Cc1nnc2sc(-c3c[nH]c4ccccc34)nn12 +462818,CCN(CC)Cc1nnc2sc(-c3c[nH]c4ccccc34)nn12,325.12409,[M-H]-,45.0,val,CCN(CC)Cc1nnc2sc(-c3c[nH]c4ccccc34)nn12 +462819,CCN(CC)Cc1nnc2sc(-c3c[nH]c4ccccc34)nn12,325.12409,[M-H]-,60.0,val,CCN(CC)Cc1nnc2sc(-c3c[nH]c4ccccc34)nn12 +462820,CCN(CC)Cc1nnc2sc(-c3c[nH]c4ccccc34)nn12,325.12409,[M-H]-,20.0,val,CCN(CC)Cc1nnc2sc(-c3c[nH]c4ccccc34)nn12 +462821,CCN(CC)Cc1nnc2sc(-c3c[nH]c4ccccc34)nn12,325.12409,[M-H]-,45.0,val,CCN(CC)Cc1nnc2sc(-c3c[nH]c4ccccc34)nn12 +462822,CCN(CC)Cc1nnc2sc(-c3c[nH]c4ccccc34)nn12,325.12409,[M-H]-,60.0,val,CCN(CC)Cc1nnc2sc(-c3c[nH]c4ccccc34)nn12 +462823,CCN(CC)Cc1nnc2sc(-c3c[nH]c4ccccc34)nn12,325.12409,[M-H]-,20.0,val,CCN(CC)Cc1nnc2sc(-c3c[nH]c4ccccc34)nn12 +462824,CCN(CC)Cc1nnc2sc(-c3c[nH]c4ccccc34)nn12,327.13864,[M+H]+,20.0,val,CCN(CC)Cc1nnc2sc(-c3c[nH]c4ccccc34)nn12 +462825,CCN(CC)Cc1nnc2sc(-c3c[nH]c4ccccc34)nn12,327.13864,[M+H]+,20.0,val,CCN(CC)Cc1nnc2sc(-c3c[nH]c4ccccc34)nn12 +462826,CCN(CC)Cc1nnc2sc(-c3c[nH]c4ccccc34)nn12,327.13864,[M+H]+,60.0,val,CCN(CC)Cc1nnc2sc(-c3c[nH]c4ccccc34)nn12 +462827,CCN(CC)Cc1nnc2sc(-c3c[nH]c4ccccc34)nn12,327.13864,[M+H]+,30.0,val,CCN(CC)Cc1nnc2sc(-c3c[nH]c4ccccc34)nn12 +462828,CCN(CC)Cc1nnc2sc(-c3c[nH]c4ccccc34)nn12,327.13864,[M+H]+,20.0,val,CCN(CC)Cc1nnc2sc(-c3c[nH]c4ccccc34)nn12 +462829,CCN(CC)Cc1nnc2sc(-c3c[nH]c4ccccc34)nn12,327.13864,[M+H]+,30.0,val,CCN(CC)Cc1nnc2sc(-c3c[nH]c4ccccc34)nn12 +462830,CCN(CC)Cc1nnc2sc(-c3c[nH]c4ccccc34)nn12,327.13864,[M+H]+,60.0,val,CCN(CC)Cc1nnc2sc(-c3c[nH]c4ccccc34)nn12 +462831,CCN(CC)Cc1nnc2sc(-c3c[nH]c4ccccc34)nn12,327.13864,[M+H]+,20.0,val,CCN(CC)Cc1nnc2sc(-c3c[nH]c4ccccc34)nn12 +462832,COc1cc(CCc2cc(O)c(OC)cc2)cc(O)c1,273.11323,[M-H]-,20.0,val,COc1cc(O)cc(CCc2ccc(OC)c(O)c2)c1 +462833,COc1cc(CCc2cc(O)c(OC)cc2)cc(O)c1,273.11323,[M-H]-,20.0,val,COc1cc(O)cc(CCc2ccc(OC)c(O)c2)c1 +462834,COc1cc(CCc2cc(O)c(OC)cc2)cc(O)c1,273.11323,[M-H]-,60.0,val,COc1cc(O)cc(CCc2ccc(OC)c(O)c2)c1 +462835,COc1cc(CCc2cc(O)c(OC)cc2)cc(O)c1,273.11323,[M-H]-,30.0,val,COc1cc(O)cc(CCc2ccc(OC)c(O)c2)c1 +462836,COc1cc(CCc2cc(O)c(OC)cc2)cc(O)c1,273.11323,[M-H]-,20.0,val,COc1cc(O)cc(CCc2ccc(OC)c(O)c2)c1 +462837,CC1=C(O)C(=O)C23CC(=O)CCC2C=CC(C)C3C1=O,273.11323,[M-H]-,20.0,val,CC1=C(O)C(=O)C23CC(=O)CCC2C=CC(C)C3C1=O +462838,CC1=C(O)C(=O)C23CC(=O)CCC2C=CC(C)C3C1=O,273.11323,[M-H]-,20.0,val,CC1=C(O)C(=O)C23CC(=O)CCC2C=CC(C)C3C1=O +462839,CC1=C(O)C(=O)C23CC(=O)CCC2C=CC(C)C3C1=O,273.11323,[M-H]-,60.0,val,CC1=C(O)C(=O)C23CC(=O)CCC2C=CC(C)C3C1=O +462840,CC1=C(O)C(=O)C23CC(=O)CCC2C=CC(C)C3C1=O,273.11323,[M-H]-,20.0,val,CC1=C(O)C(=O)C23CC(=O)CCC2C=CC(C)C3C1=O +462841,CC1=C(O)C(=O)C23CC(=O)CCC2C=CC(C)C3C1=O,273.11323,[M-H]-,45.0,val,CC1=C(O)C(=O)C23CC(=O)CCC2C=CC(C)C3C1=O +462842,C=CC(C)(C)c1cc2cc(OC)c(OC)cc2oc1=O,275.12779,[M+H]+,20.0,val,C=CC(C)(C)c1cc2cc(OC)c(OC)cc2oc1=O +462843,C=CC(C)(C)c1cc2cc(OC)c(OC)cc2oc1=O,275.12779,[M+H]+,20.0,val,C=CC(C)(C)c1cc2cc(OC)c(OC)cc2oc1=O +462844,C=CC(C)(C)c1cc2cc(OC)c(OC)cc2oc1=O,275.12779,[M+H]+,60.0,val,C=CC(C)(C)c1cc2cc(OC)c(OC)cc2oc1=O +462845,C=CC(C)(C)c1cc2cc(OC)c(OC)cc2oc1=O,275.12779,[M+H]+,30.0,val,C=CC(C)(C)c1cc2cc(OC)c(OC)cc2oc1=O +462846,C=CC(C)(C)c1cc2cc(OC)c(OC)cc2oc1=O,275.12779,[M+H]+,20.0,val,C=CC(C)(C)c1cc2cc(OC)c(OC)cc2oc1=O +462847,C=CC(C)(C)c1cc2cc(OC)c(OC)cc2oc1=O,275.12779,[M+H]+,60.0,val,C=CC(C)(C)c1cc2cc(OC)c(OC)cc2oc1=O +462848,C=CC(C)(C)c1cc2cc(OC)c(OC)cc2oc1=O,275.12779,[M+H]+,30.0,val,C=CC(C)(C)c1cc2cc(OC)c(OC)cc2oc1=O +462849,C=CC(C)(C)c1cc2cc(OC)c(OC)cc2oc1=O,275.12779,[M+H]+,20.0,val,C=CC(C)(C)c1cc2cc(OC)c(OC)cc2oc1=O +462850,COc1cc2oc(=O)ccc2c(OC)c1CC=C(C)C,275.12779,[M+H]+,20.0,val,COc1cc2oc(=O)ccc2c(OC)c1CC=C(C)C +462851,COc1cc2oc(=O)ccc2c(OC)c1CC=C(C)C,275.12779,[M+H]+,20.0,val,COc1cc2oc(=O)ccc2c(OC)c1CC=C(C)C +462852,COc1cc2oc(=O)ccc2c(OC)c1CC=C(C)C,275.12779,[M+H]+,45.0,val,COc1cc2oc(=O)ccc2c(OC)c1CC=C(C)C +462853,COc1cc2oc(=O)ccc2c(OC)c1CC=C(C)C,275.12779,[M+H]+,60.0,val,COc1cc2oc(=O)ccc2c(OC)c1CC=C(C)C +462854,COc1cc2oc(=O)ccc2c(OC)c1CC=C(C)C,275.12779,[M+H]+,20.0,val,COc1cc2oc(=O)ccc2c(OC)c1CC=C(C)C +462855,COc1cc2oc(=O)ccc2c(OC)c1CC=C(C)C,275.12779,[M+H]+,20.0,val,COc1cc2oc(=O)ccc2c(OC)c1CC=C(C)C +462856,COc1cc2oc(=O)ccc2c(OC)c1CC=C(C)C,275.12779,[M+H]+,60.0,val,COc1cc2oc(=O)ccc2c(OC)c1CC=C(C)C +462857,COc1cc2oc(=O)ccc2c(OC)c1CC=C(C)C,275.12779,[M+H]+,45.0,val,COc1cc2oc(=O)ccc2c(OC)c1CC=C(C)C +462858,CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1,275.13095,[M+H]+,20.0,val,CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1 +462859,CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1,275.13095,[M+H]+,20.0,val,CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1 +462860,CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1,275.13095,[M+H]+,60.0,val,CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1 +462861,CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1,275.13095,[M+H]+,15.0,val,CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1 +462862,CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1,275.13095,[M+H]+,20.0,val,CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1 +462863,CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1,275.13095,[M+H]+,60.0,val,CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1 +462864,CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1,275.13095,[M+H]+,15.0,val,CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1 +462865,CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1,275.13095,[M+H]+,20.0,val,CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1 +462866,CN(C)CC[C@@H](c1ccc(Cl)cc1)c1ccccn1,275.13095,[M+H]+,20.0,val,CN(C)CC[C@@H](c1ccc(Cl)cc1)c1ccccn1 +462867,CN(C)CC[C@@H](c1ccc(Cl)cc1)c1ccccn1,275.13095,[M+H]+,20.0,val,CN(C)CC[C@@H](c1ccc(Cl)cc1)c1ccccn1 +462868,CN(C)CC[C@@H](c1ccc(Cl)cc1)c1ccccn1,275.13095,[M+H]+,60.0,val,CN(C)CC[C@@H](c1ccc(Cl)cc1)c1ccccn1 +462869,CN(C)CC[C@@H](c1ccc(Cl)cc1)c1ccccn1,275.13095,[M+H]+,15.0,val,CN(C)CC[C@@H](c1ccc(Cl)cc1)c1ccccn1 +462870,CN(C)CC[C@@H](c1ccc(Cl)cc1)c1ccccn1,275.13095,[M+H]+,20.0,val,CN(C)CC[C@@H](c1ccc(Cl)cc1)c1ccccn1 +462871,CN(C)CC[C@@H](c1ccc(Cl)cc1)c1ccccn1,275.13095,[M+H]+,60.0,val,CN(C)CC[C@@H](c1ccc(Cl)cc1)c1ccccn1 +462872,CN(C)CC[C@@H](c1ccc(Cl)cc1)c1ccccn1,275.13095,[M+H]+,15.0,val,CN(C)CC[C@@H](c1ccc(Cl)cc1)c1ccccn1 +462873,CN(C)CC[C@@H](c1ccc(Cl)cc1)c1ccccn1,275.13095,[M+H]+,20.0,val,CN(C)CC[C@@H](c1ccc(Cl)cc1)c1ccccn1 +462874,CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1,275.13095,[M+H]+,20.0,val,CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1 +462875,CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1,275.13095,[M+H]+,20.0,val,CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1 +462876,CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1,275.13095,[M+H]+,60.0,val,CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1 +462877,CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1,275.13095,[M+H]+,15.0,val,CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1 +462878,CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1,275.13095,[M+H]+,20.0,val,CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1 +462879,CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1,275.13095,[M+H]+,60.0,val,CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1 +462880,CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1,275.13095,[M+H]+,15.0,val,CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1 +462881,CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1,275.13095,[M+H]+,20.0,val,CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1 +462882,CN(C)CC[C@@H](c1ccc(Cl)cc1)c1ccccn1,275.13095,[M+H]+,20.0,val,CN(C)CC[C@@H](c1ccc(Cl)cc1)c1ccccn1 +462883,CN(C)CC[C@@H](c1ccc(Cl)cc1)c1ccccn1,275.13095,[M+H]+,20.0,val,CN(C)CC[C@@H](c1ccc(Cl)cc1)c1ccccn1 +462884,CN(C)CC[C@@H](c1ccc(Cl)cc1)c1ccccn1,275.13095,[M+H]+,15.0,val,CN(C)CC[C@@H](c1ccc(Cl)cc1)c1ccccn1 +462885,CN(C)CC[C@@H](c1ccc(Cl)cc1)c1ccccn1,275.13095,[M+H]+,60.0,val,CN(C)CC[C@@H](c1ccc(Cl)cc1)c1ccccn1 +462886,CN(C)CC[C@@H](c1ccc(Cl)cc1)c1ccccn1,275.13095,[M+H]+,30.0,val,CN(C)CC[C@@H](c1ccc(Cl)cc1)c1ccccn1 +462887,CN(C)CC[C@@H](c1ccc(Cl)cc1)c1ccccn1,275.13095,[M+H]+,20.0,val,CN(C)CC[C@@H](c1ccc(Cl)cc1)c1ccccn1 +462888,CN(C)CC[C@@H](c1ccc(Cl)cc1)c1ccccn1,275.13095,[M+H]+,60.0,val,CN(C)CC[C@@H](c1ccc(Cl)cc1)c1ccccn1 +462889,CN(C)CC[C@@H](c1ccc(Cl)cc1)c1ccccn1,275.13095,[M+H]+,20.0,val,CN(C)CC[C@@H](c1ccc(Cl)cc1)c1ccccn1 +462890,O=C(NCCn1cccn1)c1c(Cl)cc(N2CCCCS2(=O)=O)cc1,381.07936,[M-H]-,20.0,val,O=C(NCCn1cccn1)c1ccc(N2CCCCS2(=O)=O)cc1Cl +462891,O=C(NCCn1cccn1)c1c(Cl)cc(N2CCCCS2(=O)=O)cc1,381.07936,[M-H]-,60.0,val,O=C(NCCn1cccn1)c1ccc(N2CCCCS2(=O)=O)cc1Cl +462892,O=C(NCCn1cccn1)c1c(Cl)cc(N2CCCCS2(=O)=O)cc1,381.07936,[M-H]-,20.0,val,O=C(NCCn1cccn1)c1ccc(N2CCCCS2(=O)=O)cc1Cl +462893,O=C(NCCn1cccn1)c1c(Cl)cc(N2CCCCS2(=O)=O)cc1,427.08484,[M+FA]-,20.0,val,O=C(NCCn1cccn1)c1ccc(N2CCCCS2(=O)=O)cc1Cl +462894,O=C(NCCn1cccn1)c1c(Cl)cc(N2CCCCS2(=O)=O)cc1,427.08484,[M+FA]-,20.0,val,O=C(NCCn1cccn1)c1ccc(N2CCCCS2(=O)=O)cc1Cl +462895,O=C(NCCn1cccn1)c1c(Cl)cc(N2CCCCS2(=O)=O)cc1,427.08484,[M+FA]-,60.0,val,O=C(NCCn1cccn1)c1ccc(N2CCCCS2(=O)=O)cc1Cl +462896,O=C(NCCn1cccn1)c1c(Cl)cc(N2CCCCS2(=O)=O)cc1,427.08484,[M+FA]-,15.0,val,O=C(NCCn1cccn1)c1ccc(N2CCCCS2(=O)=O)cc1Cl +462897,O=C(NCCn1cccn1)c1c(Cl)cc(N2CCCCS2(=O)=O)cc1,427.08484,[M+FA]-,20.0,val,O=C(NCCn1cccn1)c1ccc(N2CCCCS2(=O)=O)cc1Cl +462898,O=C(NCCn1cccn1)c1c(Cl)cc(N2CCCCS2(=O)=O)cc1,383.09391,[M+H]+,20.0,val,O=C(NCCn1cccn1)c1ccc(N2CCCCS2(=O)=O)cc1Cl +462899,O=C(NCCn1cccn1)c1c(Cl)cc(N2CCCCS2(=O)=O)cc1,383.09391,[M+H]+,20.0,val,O=C(NCCn1cccn1)c1ccc(N2CCCCS2(=O)=O)cc1Cl +462900,O=C(NCCn1cccn1)c1c(Cl)cc(N2CCCCS2(=O)=O)cc1,383.09391,[M+H]+,60.0,val,O=C(NCCn1cccn1)c1ccc(N2CCCCS2(=O)=O)cc1Cl +462901,O=C(NCCn1cccn1)c1c(Cl)cc(N2CCCCS2(=O)=O)cc1,383.09391,[M+H]+,30.0,val,O=C(NCCn1cccn1)c1ccc(N2CCCCS2(=O)=O)cc1Cl +462902,O=C(NCCn1cccn1)c1c(Cl)cc(N2CCCCS2(=O)=O)cc1,383.09391,[M+H]+,20.0,val,O=C(NCCn1cccn1)c1ccc(N2CCCCS2(=O)=O)cc1Cl +462903,CN(c1ncc(Cl)cn1)C1CCN(c2ncnc3c2ncn3C)CC1,359.1494,[M+H]+,20.0,val,CN(c1ncc(Cl)cn1)C1CCN(c2ncnc3c2ncn3C)CC1 +462904,CN(c1ncc(Cl)cn1)C1CCN(c2ncnc3c2ncn3C)CC1,359.1494,[M+H]+,20.0,val,CN(c1ncc(Cl)cn1)C1CCN(c2ncnc3c2ncn3C)CC1 +462905,CN(c1ncc(Cl)cn1)C1CCN(c2ncnc3c2ncn3C)CC1,359.1494,[M+H]+,60.0,val,CN(c1ncc(Cl)cn1)C1CCN(c2ncnc3c2ncn3C)CC1 +462906,CN(c1ncc(Cl)cn1)C1CCN(c2ncnc3c2ncn3C)CC1,359.1494,[M+H]+,30.0,val,CN(c1ncc(Cl)cn1)C1CCN(c2ncnc3c2ncn3C)CC1 +462907,CN(c1ncc(Cl)cn1)C1CCN(c2ncnc3c2ncn3C)CC1,359.1494,[M+H]+,20.0,val,CN(c1ncc(Cl)cn1)C1CCN(c2ncnc3c2ncn3C)CC1 +462908,O=C(Nc1cn(-c2ccccc2F)nc1)NC1CCC(O)CC1,317.14193,[M-H]-,20.0,val,O=C(Nc1cnn(-c2ccccc2F)c1)NC1CCC(O)CC1 +462909,O=C(Nc1cn(-c2ccccc2F)nc1)NC1CCC(O)CC1,317.14193,[M-H]-,20.0,val,O=C(Nc1cnn(-c2ccccc2F)c1)NC1CCC(O)CC1 +462910,O=C(Nc1cn(-c2ccccc2F)nc1)NC1CCC(O)CC1,317.14193,[M-H]-,60.0,val,O=C(Nc1cnn(-c2ccccc2F)c1)NC1CCC(O)CC1 +462911,O=C(Nc1cn(-c2ccccc2F)nc1)NC1CCC(O)CC1,317.14193,[M-H]-,30.0,val,O=C(Nc1cnn(-c2ccccc2F)c1)NC1CCC(O)CC1 +462912,O=C(Nc1cn(-c2ccccc2F)nc1)NC1CCC(O)CC1,317.14193,[M-H]-,20.0,val,O=C(Nc1cnn(-c2ccccc2F)c1)NC1CCC(O)CC1 +462913,O=C(Nc1cn(-c2ccccc2F)nc1)NC1CCC(O)CC1,363.14741,[M+FA]-,20.0,val,O=C(Nc1cnn(-c2ccccc2F)c1)NC1CCC(O)CC1 +462914,O=C(Nc1cn(-c2ccccc2F)nc1)NC1CCC(O)CC1,363.14741,[M+FA]-,20.0,val,O=C(Nc1cnn(-c2ccccc2F)c1)NC1CCC(O)CC1 +462915,O=C(Nc1cn(-c2ccccc2F)nc1)NC1CCC(O)CC1,363.14741,[M+FA]-,60.0,val,O=C(Nc1cnn(-c2ccccc2F)c1)NC1CCC(O)CC1 +462916,O=C(Nc1cn(-c2ccccc2F)nc1)NC1CCC(O)CC1,363.14741,[M+FA]-,15.0,val,O=C(Nc1cnn(-c2ccccc2F)c1)NC1CCC(O)CC1 +462917,O=C(Nc1cn(-c2ccccc2F)nc1)NC1CCC(O)CC1,363.14741,[M+FA]-,20.0,val,O=C(Nc1cnn(-c2ccccc2F)c1)NC1CCC(O)CC1 +462918,CCn1cnnc1NC(=O)C1(c2cc(F)ccc2)CCOCC1,317.14193,[M-H]-,20.0,val,CCn1cnnc1NC(=O)C1(c2cccc(F)c2)CCOCC1 +462919,CCn1cnnc1NC(=O)C1(c2cc(F)ccc2)CCOCC1,317.14193,[M-H]-,20.0,val,CCn1cnnc1NC(=O)C1(c2cccc(F)c2)CCOCC1 +462920,CCn1cnnc1NC(=O)C1(c2cc(F)ccc2)CCOCC1,317.14193,[M-H]-,60.0,val,CCn1cnnc1NC(=O)C1(c2cccc(F)c2)CCOCC1 +462921,CCn1cnnc1NC(=O)C1(c2cc(F)ccc2)CCOCC1,317.14193,[M-H]-,30.0,val,CCn1cnnc1NC(=O)C1(c2cccc(F)c2)CCOCC1 +462922,CCn1cnnc1NC(=O)C1(c2cc(F)ccc2)CCOCC1,317.14193,[M-H]-,20.0,val,CCn1cnnc1NC(=O)C1(c2cccc(F)c2)CCOCC1 +462923,Cc1c(C(O)Cn2cc(CN3CCCC3=O)nn2)ccc(F)c1,363.14741,[M+FA]-,20.0,val,Cc1cc(F)ccc1C(O)Cn1cc(CN2CCCC2=O)nn1 +462924,Cc1c(C(O)Cn2cc(CN3CCCC3=O)nn2)ccc(F)c1,363.14741,[M+FA]-,60.0,val,Cc1cc(F)ccc1C(O)Cn1cc(CN2CCCC2=O)nn1 +462925,Cc1c(C(O)Cn2cc(CN3CCCC3=O)nn2)ccc(F)c1,363.14741,[M+FA]-,15.0,val,Cc1cc(F)ccc1C(O)Cn1cc(CN2CCCC2=O)nn1 +462926,Cc1c(C(O)Cn2cc(CN3CCCC3=O)nn2)ccc(F)c1,363.14741,[M+FA]-,20.0,val,Cc1cc(F)ccc1C(O)Cn1cc(CN2CCCC2=O)nn1 +462927,Cc1c(C(O)Cn2cc(CN3CCCC3=O)nn2)ccc(F)c1,363.14741,[M+FA]-,60.0,val,Cc1cc(F)ccc1C(O)Cn1cc(CN2CCCC2=O)nn1 +462928,Cc1c(C(O)Cn2cc(CN3CCCC3=O)nn2)ccc(F)c1,363.14741,[M+FA]-,15.0,val,Cc1cc(F)ccc1C(O)Cn1cc(CN2CCCC2=O)nn1 +462929,Cc1c(C(O)Cn2cc(CN3CCCC3=O)nn2)ccc(F)c1,363.14741,[M+FA]-,20.0,val,Cc1cc(F)ccc1C(O)Cn1cc(CN2CCCC2=O)nn1 +462930,CC1(NC(=O)NCc2cc(F)c(-n3ccnc3)cc2)CCOC1,353.11861,[M+Cl]-,15.0,val,CC1(NC(=O)NCc2ccc(-n3ccnc3)c(F)c2)CCOC1 +462931,CC1(NC(=O)NCc2cc(F)c(-n3ccnc3)cc2)CCOC1,353.11861,[M+Cl]-,15.0,val,CC1(NC(=O)NCc2ccc(-n3ccnc3)c(F)c2)CCOC1 +462932,CC1(NC(=O)NCc2cc(F)c(-n3ccnc3)cc2)CCOC1,363.14741,[M+FA]-,20.0,val,CC1(NC(=O)NCc2ccc(-n3ccnc3)c(F)c2)CCOC1 +462933,CC1(NC(=O)NCc2cc(F)c(-n3ccnc3)cc2)CCOC1,363.14741,[M+FA]-,20.0,val,CC1(NC(=O)NCc2ccc(-n3ccnc3)c(F)c2)CCOC1 +462934,CC1(NC(=O)NCc2cc(F)c(-n3ccnc3)cc2)CCOC1,363.14741,[M+FA]-,60.0,val,CC1(NC(=O)NCc2ccc(-n3ccnc3)c(F)c2)CCOC1 +462935,CC1(NC(=O)NCc2cc(F)c(-n3ccnc3)cc2)CCOC1,363.14741,[M+FA]-,15.0,val,CC1(NC(=O)NCc2ccc(-n3ccnc3)c(F)c2)CCOC1 +462936,CC1(NC(=O)NCc2cc(F)c(-n3ccnc3)cc2)CCOC1,363.14741,[M+FA]-,20.0,val,CC1(NC(=O)NCc2ccc(-n3ccnc3)c(F)c2)CCOC1 +462937,CC1(NC(=O)NCc2cc(F)c(-n3ccnc3)cc2)CCOC1,319.15648,[M+H]+,20.0,val,CC1(NC(=O)NCc2ccc(-n3ccnc3)c(F)c2)CCOC1 +462938,CC1(NC(=O)NCc2cc(F)c(-n3ccnc3)cc2)CCOC1,319.15648,[M+H]+,20.0,val,CC1(NC(=O)NCc2ccc(-n3ccnc3)c(F)c2)CCOC1 +462939,CC1(NC(=O)NCc2cc(F)c(-n3ccnc3)cc2)CCOC1,319.15648,[M+H]+,30.0,val,CC1(NC(=O)NCc2ccc(-n3ccnc3)c(F)c2)CCOC1 +462940,CC1(NC(=O)NCc2cc(F)c(-n3ccnc3)cc2)CCOC1,319.15648,[M+H]+,60.0,val,CC1(NC(=O)NCc2ccc(-n3ccnc3)c(F)c2)CCOC1 +462941,CC1(NC(=O)NCc2cc(F)c(-n3ccnc3)cc2)CCOC1,319.15648,[M+H]+,20.0,val,CC1(NC(=O)NCc2ccc(-n3ccnc3)c(F)c2)CCOC1 +462942,CC1(NC(=O)NCc2cc(F)c(-n3ccnc3)cc2)CCOC1,319.15648,[M+H]+,45.0,val,CC1(NC(=O)NCc2ccc(-n3ccnc3)c(F)c2)CCOC1 +462943,CC1(NC(=O)NCc2cc(F)c(-n3ccnc3)cc2)CCOC1,319.15648,[M+H]+,60.0,val,CC1(NC(=O)NCc2ccc(-n3ccnc3)c(F)c2)CCOC1 +462944,CC1(NC(=O)NCc2cc(F)c(-n3ccnc3)cc2)CCOC1,319.15648,[M+H]+,20.0,val,CC1(NC(=O)NCc2ccc(-n3ccnc3)c(F)c2)CCOC1 +462945,O=C(Nc1cn(-c2ccccc2F)nc1)NC1CCC(O)CC1,319.15648,[M+H]+,20.0,val,O=C(Nc1cnn(-c2ccccc2F)c1)NC1CCC(O)CC1 +462946,O=C(Nc1cn(-c2ccccc2F)nc1)NC1CCC(O)CC1,319.15648,[M+H]+,20.0,val,O=C(Nc1cnn(-c2ccccc2F)c1)NC1CCC(O)CC1 +462947,O=C(Nc1cn(-c2ccccc2F)nc1)NC1CCC(O)CC1,319.15648,[M+H]+,60.0,val,O=C(Nc1cnn(-c2ccccc2F)c1)NC1CCC(O)CC1 +462948,O=C(Nc1cn(-c2ccccc2F)nc1)NC1CCC(O)CC1,319.15648,[M+H]+,30.0,val,O=C(Nc1cnn(-c2ccccc2F)c1)NC1CCC(O)CC1 +462949,O=C(Nc1cn(-c2ccccc2F)nc1)NC1CCC(O)CC1,319.15648,[M+H]+,20.0,val,O=C(Nc1cnn(-c2ccccc2F)c1)NC1CCC(O)CC1 +462950,Cc1cc(N2CCC(Oc3c(F)cccn3)CC2)nc(CO)n1,319.15648,[M+H]+,20.0,val,Cc1cc(N2CCC(Oc3ncccc3F)CC2)nc(CO)n1 +462951,Cc1cc(N2CCC(Oc3c(F)cccn3)CC2)nc(CO)n1,319.15648,[M+H]+,20.0,val,Cc1cc(N2CCC(Oc3ncccc3F)CC2)nc(CO)n1 +462952,Cc1cc(N2CCC(Oc3c(F)cccn3)CC2)nc(CO)n1,319.15648,[M+H]+,60.0,val,Cc1cc(N2CCC(Oc3ncccc3F)CC2)nc(CO)n1 +462953,Cc1cc(N2CCC(Oc3c(F)cccn3)CC2)nc(CO)n1,319.15648,[M+H]+,30.0,val,Cc1cc(N2CCC(Oc3ncccc3F)CC2)nc(CO)n1 +462954,Cc1cc(N2CCC(Oc3c(F)cccn3)CC2)nc(CO)n1,319.15648,[M+H]+,20.0,val,Cc1cc(N2CCC(Oc3ncccc3F)CC2)nc(CO)n1 +462955,Cc1cc(N2CCC(Oc3c(F)cccn3)CC2)nc(CO)n1,319.15648,[M+H]+,60.0,val,Cc1cc(N2CCC(Oc3ncccc3F)CC2)nc(CO)n1 +462956,Cc1cc(N2CCC(Oc3c(F)cccn3)CC2)nc(CO)n1,319.15648,[M+H]+,30.0,val,Cc1cc(N2CCC(Oc3ncccc3F)CC2)nc(CO)n1 +462957,Cc1cc(N2CCC(Oc3c(F)cccn3)CC2)nc(CO)n1,319.15648,[M+H]+,20.0,val,Cc1cc(N2CCC(Oc3ncccc3F)CC2)nc(CO)n1 +462958,CCn1cnnc1NC(=O)C1(c2cc(F)ccc2)CCOCC1,319.15648,[M+H]+,20.0,val,CCn1cnnc1NC(=O)C1(c2cccc(F)c2)CCOCC1 +462959,CCn1cnnc1NC(=O)C1(c2cc(F)ccc2)CCOCC1,319.15648,[M+H]+,20.0,val,CCn1cnnc1NC(=O)C1(c2cccc(F)c2)CCOCC1 +462960,CCn1cnnc1NC(=O)C1(c2cc(F)ccc2)CCOCC1,319.15648,[M+H]+,60.0,val,CCn1cnnc1NC(=O)C1(c2cccc(F)c2)CCOCC1 +462961,CCn1cnnc1NC(=O)C1(c2cc(F)ccc2)CCOCC1,319.15648,[M+H]+,30.0,val,CCn1cnnc1NC(=O)C1(c2cccc(F)c2)CCOCC1 +462962,CCn1cnnc1NC(=O)C1(c2cc(F)ccc2)CCOCC1,319.15648,[M+H]+,20.0,val,CCn1cnnc1NC(=O)C1(c2cccc(F)c2)CCOCC1 +462963,CCn1cnnc1NC(=O)C1(c2cc(F)ccc2)CCOCC1,319.15648,[M+H]+,60.0,val,CCn1cnnc1NC(=O)C1(c2cccc(F)c2)CCOCC1 +462964,CCn1cnnc1NC(=O)C1(c2cc(F)ccc2)CCOCC1,319.15648,[M+H]+,30.0,val,CCn1cnnc1NC(=O)C1(c2cccc(F)c2)CCOCC1 +462965,CCn1cnnc1NC(=O)C1(c2cc(F)ccc2)CCOCC1,319.15648,[M+H]+,20.0,val,CCn1cnnc1NC(=O)C1(c2cccc(F)c2)CCOCC1 +462966,Cn1nc(NC(=O)N2CCCC2CO)cc1-c1ccc(F)cc1,319.15648,[M+H]+,20.0,val,Cn1nc(NC(=O)N2CCCC2CO)cc1-c1ccc(F)cc1 +462967,Cn1nc(NC(=O)N2CCCC2CO)cc1-c1ccc(F)cc1,319.15648,[M+H]+,20.0,val,Cn1nc(NC(=O)N2CCCC2CO)cc1-c1ccc(F)cc1 +462968,Cn1nc(NC(=O)N2CCCC2CO)cc1-c1ccc(F)cc1,319.15648,[M+H]+,60.0,val,Cn1nc(NC(=O)N2CCCC2CO)cc1-c1ccc(F)cc1 +462969,Cn1nc(NC(=O)N2CCCC2CO)cc1-c1ccc(F)cc1,319.15648,[M+H]+,30.0,val,Cn1nc(NC(=O)N2CCCC2CO)cc1-c1ccc(F)cc1 +462970,Cn1nc(NC(=O)N2CCCC2CO)cc1-c1ccc(F)cc1,319.15648,[M+H]+,20.0,val,Cn1nc(NC(=O)N2CCCC2CO)cc1-c1ccc(F)cc1 +462971,Cn1nc(NC(=O)N2CCCC2CO)cc1-c1ccc(F)cc1,319.15648,[M+H]+,60.0,val,Cn1nc(NC(=O)N2CCCC2CO)cc1-c1ccc(F)cc1 +462972,Cn1nc(NC(=O)N2CCCC2CO)cc1-c1ccc(F)cc1,319.15648,[M+H]+,30.0,val,Cn1nc(NC(=O)N2CCCC2CO)cc1-c1ccc(F)cc1 +462973,Cn1nc(NC(=O)N2CCCC2CO)cc1-c1ccc(F)cc1,319.15648,[M+H]+,20.0,val,Cn1nc(NC(=O)N2CCCC2CO)cc1-c1ccc(F)cc1 +462974,Cn1c(N2CCN(c3ccccc3F)CC2)cc(=O)n(C)c1=O,319.15648,[M+H]+,20.0,val,Cn1c(N2CCN(c3ccccc3F)CC2)cc(=O)n(C)c1=O +462975,Cn1c(N2CCN(c3ccccc3F)CC2)cc(=O)n(C)c1=O,319.15648,[M+H]+,20.0,val,Cn1c(N2CCN(c3ccccc3F)CC2)cc(=O)n(C)c1=O +462976,Cn1c(N2CCN(c3ccccc3F)CC2)cc(=O)n(C)c1=O,319.15648,[M+H]+,60.0,val,Cn1c(N2CCN(c3ccccc3F)CC2)cc(=O)n(C)c1=O +462977,Cn1c(N2CCN(c3ccccc3F)CC2)cc(=O)n(C)c1=O,319.15648,[M+H]+,20.0,val,Cn1c(N2CCN(c3ccccc3F)CC2)cc(=O)n(C)c1=O +462978,Cn1c(N2CCN(c3ccccc3F)CC2)cc(=O)n(C)c1=O,319.15648,[M+H]+,45.0,val,Cn1c(N2CCN(c3ccccc3F)CC2)cc(=O)n(C)c1=O +462979,Cn1c(N2CCN(c3ccccc3F)CC2)cc(=O)n(C)c1=O,319.15648,[M+H]+,60.0,val,Cn1c(N2CCN(c3ccccc3F)CC2)cc(=O)n(C)c1=O +462980,Cn1c(N2CCN(c3ccccc3F)CC2)cc(=O)n(C)c1=O,319.15648,[M+H]+,20.0,val,Cn1c(N2CCN(c3ccccc3F)CC2)cc(=O)n(C)c1=O +462981,Cn1c(N2CCN(c3ccccc3F)CC2)cc(=O)n(C)c1=O,319.15648,[M+H]+,45.0,val,Cn1c(N2CCN(c3ccccc3F)CC2)cc(=O)n(C)c1=O +462982,Cc1c(C(O)Cn2cc(CN3CCCC3=O)nn2)ccc(F)c1,319.15648,[M+H]+,20.0,val,Cc1cc(F)ccc1C(O)Cn1cc(CN2CCCC2=O)nn1 +462983,Cc1c(C(O)Cn2cc(CN3CCCC3=O)nn2)ccc(F)c1,319.15648,[M+H]+,20.0,val,Cc1cc(F)ccc1C(O)Cn1cc(CN2CCCC2=O)nn1 +462984,Cc1c(C(O)Cn2cc(CN3CCCC3=O)nn2)ccc(F)c1,319.15648,[M+H]+,60.0,val,Cc1cc(F)ccc1C(O)Cn1cc(CN2CCCC2=O)nn1 +462985,Cc1c(C(O)Cn2cc(CN3CCCC3=O)nn2)ccc(F)c1,319.15648,[M+H]+,30.0,val,Cc1cc(F)ccc1C(O)Cn1cc(CN2CCCC2=O)nn1 +462986,Cc1c(C(O)Cn2cc(CN3CCCC3=O)nn2)ccc(F)c1,319.15648,[M+H]+,20.0,val,Cc1cc(F)ccc1C(O)Cn1cc(CN2CCCC2=O)nn1 +462987,Cc1c(C(O)Cn2cc(CN3CCCC3=O)nn2)ccc(F)c1,319.15648,[M+H]+,60.0,val,Cc1cc(F)ccc1C(O)Cn1cc(CN2CCCC2=O)nn1 +462988,Cc1c(C(O)Cn2cc(CN3CCCC3=O)nn2)ccc(F)c1,319.15648,[M+H]+,30.0,val,Cc1cc(F)ccc1C(O)Cn1cc(CN2CCCC2=O)nn1 +462989,Cc1c(C(O)Cn2cc(CN3CCCC3=O)nn2)ccc(F)c1,319.15648,[M+H]+,20.0,val,Cc1cc(F)ccc1C(O)Cn1cc(CN2CCCC2=O)nn1 +462990,CSCc1cnc(CNc2cc3c(cc2)NC(=O)CCC3)s1,333.09695,[M]+,20.0,val,CSCc1cnc(CNc2ccc3c(c2)CCCC(=O)N3)s1 +462991,CSCc1cnc(CNc2cc3c(cc2)NC(=O)CCC3)s1,333.09695,[M]+,20.0,val,CSCc1cnc(CNc2ccc3c(c2)CCCC(=O)N3)s1 +462992,CSCc1cnc(CNc2cc3c(cc2)NC(=O)CCC3)s1,333.09695,[M]+,60.0,val,CSCc1cnc(CNc2ccc3c(c2)CCCC(=O)N3)s1 +462993,CSCc1cnc(CNc2cc3c(cc2)NC(=O)CCC3)s1,333.09695,[M]+,30.0,val,CSCc1cnc(CNc2ccc3c(c2)CCCC(=O)N3)s1 +462994,CSCc1cnc(CNc2cc3c(cc2)NC(=O)CCC3)s1,333.09695,[M]+,20.0,val,CSCc1cnc(CNc2ccc3c(c2)CCCC(=O)N3)s1 +462995,CSCc1cnc(CNc2cc3c(cc2)NC(=O)CCC3)s1,334.10423,[M+H]+,20.0,val,CSCc1cnc(CNc2ccc3c(c2)CCCC(=O)N3)s1 +462996,CSCc1cnc(CNc2cc3c(cc2)NC(=O)CCC3)s1,334.10423,[M+H]+,20.0,val,CSCc1cnc(CNc2ccc3c(c2)CCCC(=O)N3)s1 +462997,CSCc1cnc(CNc2cc3c(cc2)NC(=O)CCC3)s1,334.10423,[M+H]+,60.0,val,CSCc1cnc(CNc2ccc3c(c2)CCCC(=O)N3)s1 +462998,CSCc1cnc(CNc2cc3c(cc2)NC(=O)CCC3)s1,334.10423,[M+H]+,30.0,val,CSCc1cnc(CNc2ccc3c(c2)CCCC(=O)N3)s1 +462999,CSCc1cnc(CNc2cc3c(cc2)NC(=O)CCC3)s1,334.10423,[M+H]+,20.0,val,CSCc1cnc(CNc2ccc3c(c2)CCCC(=O)N3)s1 +463000,Cc1cc(NC(=S)NNC(=O)c2csc(C)c2C)c(C)cc1,332.08968,[M-H]-,20.0,val,Cc1ccc(C)c(NC(=S)NNC(=O)c2csc(C)c2C)c1 +463001,Cc1cc(NC(=S)NNC(=O)c2csc(C)c2C)c(C)cc1,332.08968,[M-H]-,20.0,val,Cc1ccc(C)c(NC(=S)NNC(=O)c2csc(C)c2C)c1 +463002,Cc1cc(NC(=S)NNC(=O)c2csc(C)c2C)c(C)cc1,332.08968,[M-H]-,60.0,val,Cc1ccc(C)c(NC(=S)NNC(=O)c2csc(C)c2C)c1 +463003,Cc1cc(NC(=S)NNC(=O)c2csc(C)c2C)c(C)cc1,332.08968,[M-H]-,15.0,val,Cc1ccc(C)c(NC(=S)NNC(=O)c2csc(C)c2C)c1 +463004,Cc1cc(NC(=S)NNC(=O)c2csc(C)c2C)c(C)cc1,332.08968,[M-H]-,20.0,val,Cc1ccc(C)c(NC(=S)NNC(=O)c2csc(C)c2C)c1 +463005,Cc1cc(NC(=S)NNC(=O)c2csc(C)c2C)c(C)cc1,332.08968,[M-H]-,60.0,val,Cc1ccc(C)c(NC(=S)NNC(=O)c2csc(C)c2C)c1 +463006,Cc1cc(NC(=S)NNC(=O)c2csc(C)c2C)c(C)cc1,332.08968,[M-H]-,15.0,val,Cc1ccc(C)c(NC(=S)NNC(=O)c2csc(C)c2C)c1 +463007,Cc1cc(NC(=S)NNC(=O)c2csc(C)c2C)c(C)cc1,332.08968,[M-H]-,20.0,val,Cc1ccc(C)c(NC(=S)NNC(=O)c2csc(C)c2C)c1 +463008,Cc1cc(NC(=S)NNC(=O)c2csc(C)c2C)c(C)cc1,334.10423,[M+H]+,20.0,val,Cc1ccc(C)c(NC(=S)NNC(=O)c2csc(C)c2C)c1 +463009,Cc1cc(NC(=S)NNC(=O)c2csc(C)c2C)c(C)cc1,334.10423,[M+H]+,20.0,val,Cc1ccc(C)c(NC(=S)NNC(=O)c2csc(C)c2C)c1 +463010,Cc1cc(NC(=S)NNC(=O)c2csc(C)c2C)c(C)cc1,334.10423,[M+H]+,60.0,val,Cc1ccc(C)c(NC(=S)NNC(=O)c2csc(C)c2C)c1 +463011,Cc1cc(NC(=S)NNC(=O)c2csc(C)c2C)c(C)cc1,334.10423,[M+H]+,15.0,val,Cc1ccc(C)c(NC(=S)NNC(=O)c2csc(C)c2C)c1 +463012,Cc1cc(NC(=S)NNC(=O)c2csc(C)c2C)c(C)cc1,334.10423,[M+H]+,20.0,val,Cc1ccc(C)c(NC(=S)NNC(=O)c2csc(C)c2C)c1 +463013,Cc1ccc(C)c(NC(=S)NNC(=O)c2csc(C)c2C)c1,332.08968,[M-H]-,20.0,val,Cc1ccc(C)c(NC(=S)NNC(=O)c2csc(C)c2C)c1 +463014,Cc1ccc(C)c(NC(=S)NNC(=O)c2csc(C)c2C)c1,332.08968,[M-H]-,20.0,val,Cc1ccc(C)c(NC(=S)NNC(=O)c2csc(C)c2C)c1 +463015,Cc1ccc(C)c(NC(=S)NNC(=O)c2csc(C)c2C)c1,332.08968,[M-H]-,60.0,val,Cc1ccc(C)c(NC(=S)NNC(=O)c2csc(C)c2C)c1 +463016,Cc1ccc(C)c(NC(=S)NNC(=O)c2csc(C)c2C)c1,332.08968,[M-H]-,30.0,val,Cc1ccc(C)c(NC(=S)NNC(=O)c2csc(C)c2C)c1 +463017,Cc1ccc(C)c(NC(=S)NNC(=O)c2csc(C)c2C)c1,332.08968,[M-H]-,20.0,val,Cc1ccc(C)c(NC(=S)NNC(=O)c2csc(C)c2C)c1 +463018,CCSc1nnc(NC(=O)C2(c3ccccc3)CCCC2)s1,332.08968,[M-H]-,20.0,val,CCSc1nnc(NC(=O)C2(c3ccccc3)CCCC2)s1 +463019,CCSc1nnc(NC(=O)C2(c3ccccc3)CCCC2)s1,332.08968,[M-H]-,20.0,val,CCSc1nnc(NC(=O)C2(c3ccccc3)CCCC2)s1 +463020,CCSc1nnc(NC(=O)C2(c3ccccc3)CCCC2)s1,332.08968,[M-H]-,45.0,val,CCSc1nnc(NC(=O)C2(c3ccccc3)CCCC2)s1 +463021,CCSc1nnc(NC(=O)C2(c3ccccc3)CCCC2)s1,332.08968,[M-H]-,60.0,val,CCSc1nnc(NC(=O)C2(c3ccccc3)CCCC2)s1 +463022,CCSc1nnc(NC(=O)C2(c3ccccc3)CCCC2)s1,332.08968,[M-H]-,20.0,val,CCSc1nnc(NC(=O)C2(c3ccccc3)CCCC2)s1 +463023,CCSc1nnc(NC(=O)C2(c3ccccc3)CCCC2)s1,332.08968,[M-H]-,45.0,val,CCSc1nnc(NC(=O)C2(c3ccccc3)CCCC2)s1 +463024,CCSc1nnc(NC(=O)C2(c3ccccc3)CCCC2)s1,332.08968,[M-H]-,20.0,val,CCSc1nnc(NC(=O)C2(c3ccccc3)CCCC2)s1 +463025,CCSc1nnc(NC(=O)C2(c3ccccc3)CCCC2)s1,332.08968,[M-H]-,60.0,val,CCSc1nnc(NC(=O)C2(c3ccccc3)CCCC2)s1 +463026,CCc1c(C(=O)NNC(=S)Nc2ccccc2C)csc1C,332.08968,[M-H]-,20.0,val,CCc1c(C(=O)NNC(=S)Nc2ccccc2C)csc1C +463027,CCc1c(C(=O)NNC(=S)Nc2ccccc2C)csc1C,332.08968,[M-H]-,20.0,val,CCc1c(C(=O)NNC(=S)Nc2ccccc2C)csc1C +463028,CCc1c(C(=O)NNC(=S)Nc2ccccc2C)csc1C,332.08968,[M-H]-,60.0,val,CCc1c(C(=O)NNC(=S)Nc2ccccc2C)csc1C +463029,CCc1c(C(=O)NNC(=S)Nc2ccccc2C)csc1C,332.08968,[M-H]-,30.0,val,CCc1c(C(=O)NNC(=S)Nc2ccccc2C)csc1C +463030,CCc1c(C(=O)NNC(=S)Nc2ccccc2C)csc1C,332.08968,[M-H]-,20.0,val,CCc1c(C(=O)NNC(=S)Nc2ccccc2C)csc1C +463031,CCc1c(C(=O)NNC(=S)NCc2ccccc2)csc1C,332.08968,[M-H]-,20.0,val,CCc1c(C(=O)NNC(=S)NCc2ccccc2)csc1C +463032,CCc1c(C(=O)NNC(=S)NCc2ccccc2)csc1C,332.08968,[M-H]-,20.0,val,CCc1c(C(=O)NNC(=S)NCc2ccccc2)csc1C +463033,CCc1c(C(=O)NNC(=S)NCc2ccccc2)csc1C,332.08968,[M-H]-,60.0,val,CCc1c(C(=O)NNC(=S)NCc2ccccc2)csc1C +463034,CCc1c(C(=O)NNC(=S)NCc2ccccc2)csc1C,332.08968,[M-H]-,30.0,val,CCc1c(C(=O)NNC(=S)NCc2ccccc2)csc1C +463035,CCc1c(C(=O)NNC(=S)NCc2ccccc2)csc1C,332.08968,[M-H]-,20.0,val,CCc1c(C(=O)NNC(=S)NCc2ccccc2)csc1C +463036,CCc1c(C(=O)NNC(=S)NCc2ccccc2)csc1C,332.08968,[M-H]-,20.0,val,CCc1c(C(=O)NNC(=S)NCc2ccccc2)csc1C +463037,CCc1c(C(=O)NNC(=S)NCc2ccccc2)csc1C,332.08968,[M-H]-,30.0,val,CCc1c(C(=O)NNC(=S)NCc2ccccc2)csc1C +463038,CCc1c(C(=O)NNC(=S)NCc2ccccc2)csc1C,332.08968,[M-H]-,60.0,val,CCc1c(C(=O)NNC(=S)NCc2ccccc2)csc1C +463039,CCc1c(C(=O)NNC(=S)NCc2ccccc2)csc1C,334.10423,[M+H]+,20.0,val,CCc1c(C(=O)NNC(=S)NCc2ccccc2)csc1C +463040,CCc1c(C(=O)NNC(=S)NCc2ccccc2)csc1C,334.10423,[M+H]+,20.0,val,CCc1c(C(=O)NNC(=S)NCc2ccccc2)csc1C +463041,CCc1c(C(=O)NNC(=S)NCc2ccccc2)csc1C,334.10423,[M+H]+,60.0,val,CCc1c(C(=O)NNC(=S)NCc2ccccc2)csc1C +463042,CCc1c(C(=O)NNC(=S)NCc2ccccc2)csc1C,334.10423,[M+H]+,15.0,val,CCc1c(C(=O)NNC(=S)NCc2ccccc2)csc1C +463043,CCc1c(C(=O)NNC(=S)NCc2ccccc2)csc1C,334.10423,[M+H]+,20.0,val,CCc1c(C(=O)NNC(=S)NCc2ccccc2)csc1C +463044,CCc1c(C(=O)NNC(=S)NCc2ccccc2)csc1C,334.10423,[M+H]+,20.0,val,CCc1c(C(=O)NNC(=S)NCc2ccccc2)csc1C +463045,CCc1c(C(=O)NNC(=S)NCc2ccccc2)csc1C,334.10423,[M+H]+,60.0,val,CCc1c(C(=O)NNC(=S)NCc2ccccc2)csc1C +463046,CCc1c(C(=O)NNC(=S)NCc2ccccc2)csc1C,334.10423,[M+H]+,15.0,val,CCc1c(C(=O)NNC(=S)NCc2ccccc2)csc1C +463047,CCc1c(C(=O)NNC(=S)Nc2ccccc2C)csc1C,334.10423,[M+H]+,20.0,val,CCc1c(C(=O)NNC(=S)Nc2ccccc2C)csc1C +463048,CCc1c(C(=O)NNC(=S)Nc2ccccc2C)csc1C,334.10423,[M+H]+,20.0,val,CCc1c(C(=O)NNC(=S)Nc2ccccc2C)csc1C +463049,CCc1c(C(=O)NNC(=S)Nc2ccccc2C)csc1C,334.10423,[M+H]+,60.0,val,CCc1c(C(=O)NNC(=S)Nc2ccccc2C)csc1C +463050,CCc1c(C(=O)NNC(=S)Nc2ccccc2C)csc1C,334.10423,[M+H]+,15.0,val,CCc1c(C(=O)NNC(=S)Nc2ccccc2C)csc1C +463051,CCc1c(C(=O)NNC(=S)Nc2ccccc2C)csc1C,334.10423,[M+H]+,20.0,val,CCc1c(C(=O)NNC(=S)Nc2ccccc2C)csc1C +463052,CCSc1nnc(NC(=O)C2(c3ccccc3)CCCC2)s1,334.10423,[M+H]+,20.0,val,CCSc1nnc(NC(=O)C2(c3ccccc3)CCCC2)s1 +463053,CCSc1nnc(NC(=O)C2(c3ccccc3)CCCC2)s1,334.10423,[M+H]+,20.0,val,CCSc1nnc(NC(=O)C2(c3ccccc3)CCCC2)s1 +463054,CCSc1nnc(NC(=O)C2(c3ccccc3)CCCC2)s1,334.10423,[M+H]+,30.0,val,CCSc1nnc(NC(=O)C2(c3ccccc3)CCCC2)s1 +463055,CCSc1nnc(NC(=O)C2(c3ccccc3)CCCC2)s1,334.10423,[M+H]+,60.0,val,CCSc1nnc(NC(=O)C2(c3ccccc3)CCCC2)s1 +463056,CCSc1nnc(NC(=O)C2(c3ccccc3)CCCC2)s1,334.10423,[M+H]+,20.0,val,CCSc1nnc(NC(=O)C2(c3ccccc3)CCCC2)s1 +463057,CCSc1nnc(NC(=O)C2(c3ccccc3)CCCC2)s1,334.10423,[M+H]+,45.0,val,CCSc1nnc(NC(=O)C2(c3ccccc3)CCCC2)s1 +463058,CCSc1nnc(NC(=O)C2(c3ccccc3)CCCC2)s1,334.10423,[M+H]+,60.0,val,CCSc1nnc(NC(=O)C2(c3ccccc3)CCCC2)s1 +463059,CCSc1nnc(NC(=O)C2(c3ccccc3)CCCC2)s1,334.10423,[M+H]+,20.0,val,CCSc1nnc(NC(=O)C2(c3ccccc3)CCCC2)s1 +463060,Cc1ccc(C)c(NC(=S)NNC(=O)c2csc(C)c2C)c1,334.10423,[M+H]+,20.0,val,Cc1ccc(C)c(NC(=S)NNC(=O)c2csc(C)c2C)c1 +463061,Cc1ccc(C)c(NC(=S)NNC(=O)c2csc(C)c2C)c1,334.10423,[M+H]+,20.0,val,Cc1ccc(C)c(NC(=S)NNC(=O)c2csc(C)c2C)c1 +463062,Cc1ccc(C)c(NC(=S)NNC(=O)c2csc(C)c2C)c1,334.10423,[M+H]+,60.0,val,Cc1ccc(C)c(NC(=S)NNC(=O)c2csc(C)c2C)c1 +463063,Cc1ccc(C)c(NC(=S)NNC(=O)c2csc(C)c2C)c1,334.10423,[M+H]+,15.0,val,Cc1ccc(C)c(NC(=S)NNC(=O)c2csc(C)c2C)c1 +463064,Cc1ccc(C)c(NC(=S)NNC(=O)c2csc(C)c2C)c1,334.10423,[M+H]+,20.0,val,Cc1ccc(C)c(NC(=S)NNC(=O)c2csc(C)c2C)c1 +463065,CSCCC(O)CNC(=O)c1ccc(-c2ccsc2)cc1,320.07844,[M-H]-,20.0,val,CSCCC(O)CNC(=O)c1ccc(-c2ccsc2)cc1 +463066,CSCCC(O)CNC(=O)c1ccc(-c2ccsc2)cc1,320.07844,[M-H]-,20.0,val,CSCCC(O)CNC(=O)c1ccc(-c2ccsc2)cc1 +463067,CSCCC(O)CNC(=O)c1ccc(-c2ccsc2)cc1,320.07844,[M-H]-,60.0,val,CSCCC(O)CNC(=O)c1ccc(-c2ccsc2)cc1 +463068,CSCCC(O)CNC(=O)c1ccc(-c2ccsc2)cc1,320.07844,[M-H]-,30.0,val,CSCCC(O)CNC(=O)c1ccc(-c2ccsc2)cc1 +463069,CSCCC(O)CNC(=O)c1ccc(-c2ccsc2)cc1,320.07844,[M-H]-,20.0,val,CSCCC(O)CNC(=O)c1ccc(-c2ccsc2)cc1 +463070,CSCCC(O)CNC(=O)c1ccc(-c2ccsc2)cc1,366.08392,[M+FA]-,20.0,val,CSCCC(O)CNC(=O)c1ccc(-c2ccsc2)cc1 +463071,CSCCC(O)CNC(=O)c1ccc(-c2ccsc2)cc1,366.08392,[M+FA]-,20.0,val,CSCCC(O)CNC(=O)c1ccc(-c2ccsc2)cc1 +463072,CSCCC(O)CNC(=O)c1ccc(-c2ccsc2)cc1,366.08392,[M+FA]-,60.0,val,CSCCC(O)CNC(=O)c1ccc(-c2ccsc2)cc1 +463073,CSCCC(O)CNC(=O)c1ccc(-c2ccsc2)cc1,366.08392,[M+FA]-,15.0,val,CSCCC(O)CNC(=O)c1ccc(-c2ccsc2)cc1 +463074,CSCCC(O)CNC(=O)c1ccc(-c2ccsc2)cc1,366.08392,[M+FA]-,20.0,val,CSCCC(O)CNC(=O)c1ccc(-c2ccsc2)cc1 +463075,Cc1csc(C(=O)NC(c2cccs2)C2CCOCC2)c1,320.07844,[M-H]-,20.0,val,Cc1csc(C(=O)NC(c2cccs2)C2CCOCC2)c1 +463076,Cc1csc(C(=O)NC(c2cccs2)C2CCOCC2)c1,320.07844,[M-H]-,20.0,val,Cc1csc(C(=O)NC(c2cccs2)C2CCOCC2)c1 +463077,Cc1csc(C(=O)NC(c2cccs2)C2CCOCC2)c1,320.07844,[M-H]-,60.0,val,Cc1csc(C(=O)NC(c2cccs2)C2CCOCC2)c1 +463078,Cc1csc(C(=O)NC(c2cccs2)C2CCOCC2)c1,320.07844,[M-H]-,30.0,val,Cc1csc(C(=O)NC(c2cccs2)C2CCOCC2)c1 +463079,Cc1csc(C(=O)NC(c2cccs2)C2CCOCC2)c1,320.07844,[M-H]-,20.0,val,Cc1csc(C(=O)NC(c2cccs2)C2CCOCC2)c1 +463080,Cc1csc(C(=O)NC(c2cccs2)C2CCOCC2)c1,366.08392,[M+FA]-,20.0,val,Cc1csc(C(=O)NC(c2cccs2)C2CCOCC2)c1 +463081,Cc1csc(C(=O)NC(c2cccs2)C2CCOCC2)c1,366.08392,[M+FA]-,20.0,val,Cc1csc(C(=O)NC(c2cccs2)C2CCOCC2)c1 +463082,Cc1csc(C(=O)NC(c2cccs2)C2CCOCC2)c1,366.08392,[M+FA]-,60.0,val,Cc1csc(C(=O)NC(c2cccs2)C2CCOCC2)c1 +463083,Cc1csc(C(=O)NC(c2cccs2)C2CCOCC2)c1,366.08392,[M+FA]-,15.0,val,Cc1csc(C(=O)NC(c2cccs2)C2CCOCC2)c1 +463084,Cc1csc(C(=O)NC(c2cccs2)C2CCOCC2)c1,366.08392,[M+FA]-,20.0,val,Cc1csc(C(=O)NC(c2cccs2)C2CCOCC2)c1 +463085,O=C(Cc1cccs1)NCC1(c2cccs2)CCOCC1,322.093,[M+H]+,20.0,val,O=C(Cc1cccs1)NCC1(c2cccs2)CCOCC1 +463086,O=C(Cc1cccs1)NCC1(c2cccs2)CCOCC1,322.093,[M+H]+,20.0,val,O=C(Cc1cccs1)NCC1(c2cccs2)CCOCC1 +463087,O=C(Cc1cccs1)NCC1(c2cccs2)CCOCC1,322.093,[M+H]+,60.0,val,O=C(Cc1cccs1)NCC1(c2cccs2)CCOCC1 +463088,O=C(Cc1cccs1)NCC1(c2cccs2)CCOCC1,322.093,[M+H]+,30.0,val,O=C(Cc1cccs1)NCC1(c2cccs2)CCOCC1 +463089,O=C(Cc1cccs1)NCC1(c2cccs2)CCOCC1,322.093,[M+H]+,20.0,val,O=C(Cc1cccs1)NCC1(c2cccs2)CCOCC1 +463090,O=C(Cc1cccs1)NCC1(c2cccs2)CCOCC1,322.093,[M+H]+,20.0,val,O=C(Cc1cccs1)NCC1(c2cccs2)CCOCC1 +463091,O=C(Cc1cccs1)NCC1(c2cccs2)CCOCC1,322.093,[M+H]+,30.0,val,O=C(Cc1cccs1)NCC1(c2cccs2)CCOCC1 +463092,O=C(Cc1cccs1)NCC1(c2cccs2)CCOCC1,322.093,[M+H]+,60.0,val,O=C(Cc1cccs1)NCC1(c2cccs2)CCOCC1 +463093,O=C(NCCc1ccc(-c2ccsc2)s1)C1CCOCC1,322.093,[M+H]+,30.0,val,O=C(NCCc1ccc(-c2ccsc2)s1)C1CCOCC1 +463094,O=C(NCCc1ccc(-c2ccsc2)s1)C1CCOCC1,322.093,[M+H]+,30.0,val,O=C(NCCc1ccc(-c2ccsc2)s1)C1CCOCC1 +463095,O=C(NCCc1ccc(-c2ccsc2)s1)C1CCOCC1,322.093,[M+H]+,20.0,val,O=C(NCCc1ccc(-c2ccsc2)s1)C1CCOCC1 +463096,O=C(NCCc1ccc(-c2ccsc2)s1)C1CCOCC1,322.093,[M+H]+,60.0,val,O=C(NCCc1ccc(-c2ccsc2)s1)C1CCOCC1 +463097,O=C(NCCc1ccc(-c2ccsc2)s1)C1CCOCC1,322.093,[M+H]+,30.0,val,O=C(NCCc1ccc(-c2ccsc2)s1)C1CCOCC1 +463098,CSCCC(O)CNC(=O)c1ccc(-c2ccsc2)cc1,322.093,[M+H]+,20.0,val,CSCCC(O)CNC(=O)c1ccc(-c2ccsc2)cc1 +463099,CSCCC(O)CNC(=O)c1ccc(-c2ccsc2)cc1,322.093,[M+H]+,20.0,val,CSCCC(O)CNC(=O)c1ccc(-c2ccsc2)cc1 +463100,CSCCC(O)CNC(=O)c1ccc(-c2ccsc2)cc1,322.093,[M+H]+,15.0,val,CSCCC(O)CNC(=O)c1ccc(-c2ccsc2)cc1 +463101,CSCCC(O)CNC(=O)c1ccc(-c2ccsc2)cc1,322.093,[M+H]+,60.0,val,CSCCC(O)CNC(=O)c1ccc(-c2ccsc2)cc1 +463102,CSCCC(O)CNC(=O)c1ccc(-c2ccsc2)cc1,322.093,[M+H]+,30.0,val,CSCCC(O)CNC(=O)c1ccc(-c2ccsc2)cc1 +463103,CSCCC(O)CNC(=O)c1ccc(-c2ccsc2)cc1,322.093,[M+H]+,20.0,val,CSCCC(O)CNC(=O)c1ccc(-c2ccsc2)cc1 +463104,CSCCC(O)CNC(=O)c1ccc(-c2ccsc2)cc1,322.093,[M+H]+,20.0,val,CSCCC(O)CNC(=O)c1ccc(-c2ccsc2)cc1 +463105,CSCCC(O)CNC(=O)c1ccc(-c2ccsc2)cc1,322.093,[M+H]+,60.0,val,CSCCC(O)CNC(=O)c1ccc(-c2ccsc2)cc1 +463106,Cc1ccc(C)c(S(=O)(=O)N2CCC(c3cccs3)C2)c1,322.093,[M+H]+,20.0,val,Cc1ccc(C)c(S(=O)(=O)N2CCC(c3cccs3)C2)c1 +463107,Cc1ccc(C)c(S(=O)(=O)N2CCC(c3cccs3)C2)c1,322.093,[M+H]+,20.0,val,Cc1ccc(C)c(S(=O)(=O)N2CCC(c3cccs3)C2)c1 +463108,Cc1ccc(C)c(S(=O)(=O)N2CCC(c3cccs3)C2)c1,322.093,[M+H]+,60.0,val,Cc1ccc(C)c(S(=O)(=O)N2CCC(c3cccs3)C2)c1 +463109,Cc1ccc(C)c(S(=O)(=O)N2CCC(c3cccs3)C2)c1,322.093,[M+H]+,30.0,val,Cc1ccc(C)c(S(=O)(=O)N2CCC(c3cccs3)C2)c1 +463110,Cc1ccc(C)c(S(=O)(=O)N2CCC(c3cccs3)C2)c1,322.093,[M+H]+,20.0,val,Cc1ccc(C)c(S(=O)(=O)N2CCC(c3cccs3)C2)c1 +463111,Cc1csc(C(=O)NC(c2cccs2)C2CCOCC2)c1,322.093,[M+H]+,20.0,val,Cc1csc(C(=O)NC(c2cccs2)C2CCOCC2)c1 +463112,Cc1csc(C(=O)NC(c2cccs2)C2CCOCC2)c1,322.093,[M+H]+,20.0,val,Cc1csc(C(=O)NC(c2cccs2)C2CCOCC2)c1 +463113,Cc1csc(C(=O)NC(c2cccs2)C2CCOCC2)c1,322.093,[M+H]+,60.0,val,Cc1csc(C(=O)NC(c2cccs2)C2CCOCC2)c1 +463114,Cc1csc(C(=O)NC(c2cccs2)C2CCOCC2)c1,322.093,[M+H]+,15.0,val,Cc1csc(C(=O)NC(c2cccs2)C2CCOCC2)c1 +463115,Cc1csc(C(=O)NC(c2cccs2)C2CCOCC2)c1,322.093,[M+H]+,20.0,val,Cc1csc(C(=O)NC(c2cccs2)C2CCOCC2)c1 +463116,COc1c(Br)cc(S(=O)(=O)NC2(c3noc(C)n3)CCCCC2)cc1,430.04307,[M+H]+,20.0,val,COc1ccc(S(=O)(=O)NC2(c3noc(C)n3)CCCCC2)cc1Br +463117,COc1c(Br)cc(S(=O)(=O)NC2(c3noc(C)n3)CCCCC2)cc1,430.04307,[M+H]+,20.0,val,COc1ccc(S(=O)(=O)NC2(c3noc(C)n3)CCCCC2)cc1Br +463118,COc1c(Br)cc(S(=O)(=O)NC2(c3noc(C)n3)CCCCC2)cc1,430.04307,[M+H]+,60.0,val,COc1ccc(S(=O)(=O)NC2(c3noc(C)n3)CCCCC2)cc1Br +463119,COc1c(Br)cc(S(=O)(=O)NC2(c3noc(C)n3)CCCCC2)cc1,430.04307,[M+H]+,15.0,val,COc1ccc(S(=O)(=O)NC2(c3noc(C)n3)CCCCC2)cc1Br +463120,COc1c(Br)cc(S(=O)(=O)NC2(c3noc(C)n3)CCCCC2)cc1,430.04307,[M+H]+,20.0,val,COc1ccc(S(=O)(=O)NC2(c3noc(C)n3)CCCCC2)cc1Br +463121,O=S(=O)(NCCN1CCN(c2ccc(Cl)cc2)CC1)c1cccs1,386.07582,[M+H]+,20.0,val,O=S(=O)(NCCN1CCN(c2ccc(Cl)cc2)CC1)c1cccs1 +463122,O=S(=O)(NCCN1CCN(c2ccc(Cl)cc2)CC1)c1cccs1,386.07582,[M+H]+,20.0,val,O=S(=O)(NCCN1CCN(c2ccc(Cl)cc2)CC1)c1cccs1 +463123,O=S(=O)(NCCN1CCN(c2ccc(Cl)cc2)CC1)c1cccs1,386.07582,[M+H]+,45.0,val,O=S(=O)(NCCN1CCN(c2ccc(Cl)cc2)CC1)c1cccs1 +463124,O=S(=O)(NCCN1CCN(c2ccc(Cl)cc2)CC1)c1cccs1,386.07582,[M+H]+,60.0,val,O=S(=O)(NCCN1CCN(c2ccc(Cl)cc2)CC1)c1cccs1 +463125,O=S(=O)(NCCN1CCN(c2ccc(Cl)cc2)CC1)c1cccs1,386.07582,[M+H]+,20.0,val,O=S(=O)(NCCN1CCN(c2ccc(Cl)cc2)CC1)c1cccs1 +463126,O=S(=O)(NCCN1CCN(c2ccc(Cl)cc2)CC1)c1cccs1,386.07582,[M+H]+,45.0,val,O=S(=O)(NCCN1CCN(c2ccc(Cl)cc2)CC1)c1cccs1 +463127,O=S(=O)(NCCN1CCN(c2ccc(Cl)cc2)CC1)c1cccs1,386.07582,[M+H]+,60.0,val,O=S(=O)(NCCN1CCN(c2ccc(Cl)cc2)CC1)c1cccs1 +463128,O=S(=O)(NCCN1CCN(c2ccc(Cl)cc2)CC1)c1cccs1,386.07582,[M+H]+,20.0,val,O=S(=O)(NCCN1CCN(c2ccc(Cl)cc2)CC1)c1cccs1 +463129,COC(=O)C1CCN(c2nnnn2CCc2ccc(Cl)cc2)CC1,350.13783,[M+H]+,20.0,val,COC(=O)C1CCN(c2nnnn2CCc2ccc(Cl)cc2)CC1 +463130,COC(=O)C1CCN(c2nnnn2CCc2ccc(Cl)cc2)CC1,350.13783,[M+H]+,20.0,val,COC(=O)C1CCN(c2nnnn2CCc2ccc(Cl)cc2)CC1 +463131,COC(=O)C1CCN(c2nnnn2CCc2ccc(Cl)cc2)CC1,350.13783,[M+H]+,60.0,val,COC(=O)C1CCN(c2nnnn2CCc2ccc(Cl)cc2)CC1 +463132,COC(=O)C1CCN(c2nnnn2CCc2ccc(Cl)cc2)CC1,350.13783,[M+H]+,30.0,val,COC(=O)C1CCN(c2nnnn2CCc2ccc(Cl)cc2)CC1 +463133,COC(=O)C1CCN(c2nnnn2CCc2ccc(Cl)cc2)CC1,350.13783,[M+H]+,20.0,val,COC(=O)C1CCN(c2nnnn2CCc2ccc(Cl)cc2)CC1 +463134,COC(=O)C1CCN(c2nnnn2CCc2ccc(Cl)cc2)CC1,350.13783,[M+H]+,60.0,val,COC(=O)C1CCN(c2nnnn2CCc2ccc(Cl)cc2)CC1 +463135,COC(=O)C1CCN(c2nnnn2CCc2ccc(Cl)cc2)CC1,350.13783,[M+H]+,30.0,val,COC(=O)C1CCN(c2nnnn2CCc2ccc(Cl)cc2)CC1 +463136,COC(=O)C1CCN(c2nnnn2CCc2ccc(Cl)cc2)CC1,350.13783,[M+H]+,20.0,val,COC(=O)C1CCN(c2nnnn2CCc2ccc(Cl)cc2)CC1 +463137,Cn1cnnc1NC(=O)CSc1c(N2CCCCC2)c(Cl)ccc1,366.11498,[M+H]+,20.0,val,Cn1cnnc1NC(=O)CSc1cccc(Cl)c1N1CCCCC1 +463138,Cn1cnnc1NC(=O)CSc1c(N2CCCCC2)c(Cl)ccc1,366.11498,[M+H]+,20.0,val,Cn1cnnc1NC(=O)CSc1cccc(Cl)c1N1CCCCC1 +463139,Cn1cnnc1NC(=O)CSc1c(N2CCCCC2)c(Cl)ccc1,366.11498,[M+H]+,60.0,val,Cn1cnnc1NC(=O)CSc1cccc(Cl)c1N1CCCCC1 +463140,Cn1cnnc1NC(=O)CSc1c(N2CCCCC2)c(Cl)ccc1,366.11498,[M+H]+,30.0,val,Cn1cnnc1NC(=O)CSc1cccc(Cl)c1N1CCCCC1 +463141,Cn1cnnc1NC(=O)CSc1c(N2CCCCC2)c(Cl)ccc1,366.11498,[M+H]+,20.0,val,Cn1cnnc1NC(=O)CSc1cccc(Cl)c1N1CCCCC1 +463142,O=C(C1CCC1)N1CCC(c2ccccc2Cl)S(=O)(=O)CC1,342.09252,[M+H]+,30.0,val,O=C(C1CCC1)N1CCC(c2ccccc2Cl)S(=O)(=O)CC1 +463143,O=C(C1CCC1)N1CCC(c2ccccc2Cl)S(=O)(=O)CC1,342.09252,[M+H]+,30.0,val,O=C(C1CCC1)N1CCC(c2ccccc2Cl)S(=O)(=O)CC1 +463144,O=C(C1CCC1)N1CCC(c2ccccc2Cl)S(=O)(=O)CC1,342.09252,[M+H]+,20.0,val,O=C(C1CCC1)N1CCC(c2ccccc2Cl)S(=O)(=O)CC1 +463145,O=C(C1CCC1)N1CCC(c2ccccc2Cl)S(=O)(=O)CC1,342.09252,[M+H]+,60.0,val,O=C(C1CCC1)N1CCC(c2ccccc2Cl)S(=O)(=O)CC1 +463146,O=C(C1CCC1)N1CCC(c2ccccc2Cl)S(=O)(=O)CC1,342.09252,[M+H]+,30.0,val,O=C(C1CCC1)N1CCC(c2ccccc2Cl)S(=O)(=O)CC1 +463147,CC(C)(C)c1ncnc(N2CCN(c3ncncc3F)CC2)c1F,335.17903,[M+H]+,20.0,val,CC(C)(C)c1ncnc(N2CCN(c3ncncc3F)CC2)c1F +463148,CC(C)(C)c1ncnc(N2CCN(c3ncncc3F)CC2)c1F,335.17903,[M+H]+,20.0,val,CC(C)(C)c1ncnc(N2CCN(c3ncncc3F)CC2)c1F +463149,CC(C)(C)c1ncnc(N2CCN(c3ncncc3F)CC2)c1F,335.17903,[M+H]+,45.0,val,CC(C)(C)c1ncnc(N2CCN(c3ncncc3F)CC2)c1F +463150,CC(C)(C)c1ncnc(N2CCN(c3ncncc3F)CC2)c1F,335.17903,[M+H]+,60.0,val,CC(C)(C)c1ncnc(N2CCN(c3ncncc3F)CC2)c1F +463151,CC(C)(C)c1ncnc(N2CCN(c3ncncc3F)CC2)c1F,335.17903,[M+H]+,20.0,val,CC(C)(C)c1ncnc(N2CCN(c3ncncc3F)CC2)c1F +463152,CC(C)(NC(=O)c1cc(F)c(C(F)F)cc1)C1CCOCC1,314.13734,[M-H]-,20.0,val,CC(C)(NC(=O)c1ccc(C(F)F)c(F)c1)C1CCOCC1 +463153,CC(C)(NC(=O)c1cc(F)c(C(F)F)cc1)C1CCOCC1,314.13734,[M-H]-,20.0,val,CC(C)(NC(=O)c1ccc(C(F)F)c(F)c1)C1CCOCC1 +463154,CC(C)(NC(=O)c1cc(F)c(C(F)F)cc1)C1CCOCC1,314.13734,[M-H]-,60.0,val,CC(C)(NC(=O)c1ccc(C(F)F)c(F)c1)C1CCOCC1 +463155,CC(C)(NC(=O)c1cc(F)c(C(F)F)cc1)C1CCOCC1,314.13734,[M-H]-,20.0,val,CC(C)(NC(=O)c1ccc(C(F)F)c(F)c1)C1CCOCC1 +463156,CC(C)(NC(=O)c1cc(F)c(C(F)F)cc1)C1CCOCC1,314.13734,[M-H]-,45.0,val,CC(C)(NC(=O)c1ccc(C(F)F)c(F)c1)C1CCOCC1 +463157,CC(C)(NC(=O)c1cc(F)c(C(F)F)cc1)C1CCOCC1,314.13734,[M-H]-,60.0,val,CC(C)(NC(=O)c1ccc(C(F)F)c(F)c1)C1CCOCC1 +463158,CC(C)(NC(=O)c1cc(F)c(C(F)F)cc1)C1CCOCC1,314.13734,[M-H]-,20.0,val,CC(C)(NC(=O)c1ccc(C(F)F)c(F)c1)C1CCOCC1 +463159,CC(C)(NC(=O)c1cc(F)c(C(F)F)cc1)C1CCOCC1,314.13734,[M-H]-,45.0,val,CC(C)(NC(=O)c1ccc(C(F)F)c(F)c1)C1CCOCC1 +463160,CC(C)(NC(=O)c1cc(F)c(C(F)F)cc1)C1CCOCC1,360.14282,[M+FA]-,20.0,val,CC(C)(NC(=O)c1ccc(C(F)F)c(F)c1)C1CCOCC1 +463161,CC(C)(NC(=O)c1cc(F)c(C(F)F)cc1)C1CCOCC1,360.14282,[M+FA]-,20.0,val,CC(C)(NC(=O)c1ccc(C(F)F)c(F)c1)C1CCOCC1 +463162,CC(C)(NC(=O)c1cc(F)c(C(F)F)cc1)C1CCOCC1,360.14282,[M+FA]-,60.0,val,CC(C)(NC(=O)c1ccc(C(F)F)c(F)c1)C1CCOCC1 +463163,CC(C)(NC(=O)c1cc(F)c(C(F)F)cc1)C1CCOCC1,360.14282,[M+FA]-,15.0,val,CC(C)(NC(=O)c1ccc(C(F)F)c(F)c1)C1CCOCC1 +463164,CC(C)(NC(=O)c1cc(F)c(C(F)F)cc1)C1CCOCC1,360.14282,[M+FA]-,20.0,val,CC(C)(NC(=O)c1ccc(C(F)F)c(F)c1)C1CCOCC1 +463165,O=C(CCc1ccccc1)N(CC(F)(F)F)C1CCOCC1,316.15189,[M+H]+,20.0,val,O=C(CCc1ccccc1)N(CC(F)(F)F)C1CCOCC1 +463166,O=C(CCc1ccccc1)N(CC(F)(F)F)C1CCOCC1,316.15189,[M+H]+,20.0,val,O=C(CCc1ccccc1)N(CC(F)(F)F)C1CCOCC1 +463167,O=C(CCc1ccccc1)N(CC(F)(F)F)C1CCOCC1,316.15189,[M+H]+,60.0,val,O=C(CCc1ccccc1)N(CC(F)(F)F)C1CCOCC1 +463168,O=C(CCc1ccccc1)N(CC(F)(F)F)C1CCOCC1,316.15189,[M+H]+,30.0,val,O=C(CCc1ccccc1)N(CC(F)(F)F)C1CCOCC1 +463169,O=C(CCc1ccccc1)N(CC(F)(F)F)C1CCOCC1,316.15189,[M+H]+,20.0,val,O=C(CCc1ccccc1)N(CC(F)(F)F)C1CCOCC1 +463170,O=C(CCc1ccccc1)N(CC(F)(F)F)C1CCOCC1,316.15189,[M+H]+,30.0,val,O=C(CCc1ccccc1)N(CC(F)(F)F)C1CCOCC1 +463171,O=C(CCc1ccccc1)N(CC(F)(F)F)C1CCOCC1,316.15189,[M+H]+,20.0,val,O=C(CCc1ccccc1)N(CC(F)(F)F)C1CCOCC1 +463172,O=C(CCc1ccccc1)N(CC(F)(F)F)C1CCOCC1,316.15189,[M+H]+,60.0,val,O=C(CCc1ccccc1)N(CC(F)(F)F)C1CCOCC1 +463173,NC(=O)c1c(N2CCC(c3nnc4CCCn43)CC2)ccnc1,357.16806,[M+FA]-,20.0,val,NC(=O)c1cnccc1N1CCC(c2nnc3n2CCC3)CC1 +463174,NC(=O)c1c(N2CCC(c3nnc4CCCn43)CC2)ccnc1,357.16806,[M+FA]-,20.0,val,NC(=O)c1cnccc1N1CCC(c2nnc3n2CCC3)CC1 +463175,NC(=O)c1c(N2CCC(c3nnc4CCCn43)CC2)ccnc1,357.16806,[M+FA]-,60.0,val,NC(=O)c1cnccc1N1CCC(c2nnc3n2CCC3)CC1 +463176,NC(=O)c1c(N2CCC(c3nnc4CCCn43)CC2)ccnc1,357.16806,[M+FA]-,15.0,val,NC(=O)c1cnccc1N1CCC(c2nnc3n2CCC3)CC1 +463177,NC(=O)c1c(N2CCC(c3nnc4CCCn43)CC2)ccnc1,357.16806,[M+FA]-,20.0,val,NC(=O)c1cnccc1N1CCC(c2nnc3n2CCC3)CC1 +463178,C[C@@H]1CN(Cc2cn(-c3cc4c(cc3)nc[nH]4)nn2)C[C@H](C)O1,311.16258,[M-H]-,20.0,val,C[C@@H]1CN(Cc2cn(-c3ccc4nc[nH]c4c3)nn2)C[C@H](C)O1 +463179,C[C@@H]1CN(Cc2cn(-c3cc4c(cc3)nc[nH]4)nn2)C[C@H](C)O1,311.16258,[M-H]-,20.0,val,C[C@@H]1CN(Cc2cn(-c3ccc4nc[nH]c4c3)nn2)C[C@H](C)O1 +463180,C[C@@H]1CN(Cc2cn(-c3cc4c(cc3)nc[nH]4)nn2)C[C@H](C)O1,311.16258,[M-H]-,60.0,val,C[C@@H]1CN(Cc2cn(-c3ccc4nc[nH]c4c3)nn2)C[C@H](C)O1 +463181,C[C@@H]1CN(Cc2cn(-c3cc4c(cc3)nc[nH]4)nn2)C[C@H](C)O1,311.16258,[M-H]-,20.0,val,C[C@@H]1CN(Cc2cn(-c3ccc4nc[nH]c4c3)nn2)C[C@H](C)O1 +463182,C[C@@H]1CN(Cc2cn(-c3cc4c(cc3)nc[nH]4)nn2)C[C@H](C)O1,311.16258,[M-H]-,45.0,val,C[C@@H]1CN(Cc2cn(-c3ccc4nc[nH]c4c3)nn2)C[C@H](C)O1 +463183,C[C@@H]1CN(Cc2cn(-c3cc4c(cc3)nc[nH]4)nn2)C[C@H](C)O1,311.16258,[M-H]-,60.0,val,C[C@@H]1CN(Cc2cn(-c3ccc4nc[nH]c4c3)nn2)C[C@H](C)O1 +463184,C[C@@H]1CN(Cc2cn(-c3cc4c(cc3)nc[nH]4)nn2)C[C@H](C)O1,311.16258,[M-H]-,20.0,val,C[C@@H]1CN(Cc2cn(-c3ccc4nc[nH]c4c3)nn2)C[C@H](C)O1 +463185,C[C@@H]1CN(Cc2cn(-c3cc4c(cc3)nc[nH]4)nn2)C[C@H](C)O1,311.16258,[M-H]-,45.0,val,C[C@@H]1CN(Cc2cn(-c3ccc4nc[nH]c4c3)nn2)C[C@H](C)O1 +463186,C[C@@H]1CN(Cc2cn(-c3cc4c(cc3)nc[nH]4)nn2)C[C@H](C)O1,347.13926,[M+Cl]-,20.0,val,C[C@@H]1CN(Cc2cn(-c3ccc4nc[nH]c4c3)nn2)C[C@H](C)O1 +463187,C[C@@H]1CN(Cc2cn(-c3cc4c(cc3)nc[nH]4)nn2)C[C@H](C)O1,347.13926,[M+Cl]-,20.0,val,C[C@@H]1CN(Cc2cn(-c3ccc4nc[nH]c4c3)nn2)C[C@H](C)O1 +463188,C[C@@H]1CN(Cc2cn(-c3cc4c(cc3)nc[nH]4)nn2)C[C@H](C)O1,347.13926,[M+Cl]-,60.0,val,C[C@@H]1CN(Cc2cn(-c3ccc4nc[nH]c4c3)nn2)C[C@H](C)O1 +463189,C[C@@H]1CN(Cc2cn(-c3cc4c(cc3)nc[nH]4)nn2)C[C@H](C)O1,347.13926,[M+Cl]-,15.0,val,C[C@@H]1CN(Cc2cn(-c3ccc4nc[nH]c4c3)nn2)C[C@H](C)O1 +463190,CNC(=O)NC1CN(c2nc(-c3ccncc3)nc(C)c2C)C1,357.16806,[M+FA]-,20.0,val,CNC(=O)NC1CN(c2nc(-c3ccncc3)nc(C)c2C)C1 +463191,CNC(=O)NC1CN(c2nc(-c3ccncc3)nc(C)c2C)C1,357.16806,[M+FA]-,20.0,val,CNC(=O)NC1CN(c2nc(-c3ccncc3)nc(C)c2C)C1 +463192,CNC(=O)NC1CN(c2nc(-c3ccncc3)nc(C)c2C)C1,357.16806,[M+FA]-,60.0,val,CNC(=O)NC1CN(c2nc(-c3ccncc3)nc(C)c2C)C1 +463193,CNC(=O)NC1CN(c2nc(-c3ccncc3)nc(C)c2C)C1,357.16806,[M+FA]-,15.0,val,CNC(=O)NC1CN(c2nc(-c3ccncc3)nc(C)c2C)C1 +463194,CNC(=O)NC1CN(c2nc(-c3ccncc3)nc(C)c2C)C1,357.16806,[M+FA]-,20.0,val,CNC(=O)NC1CN(c2nc(-c3ccncc3)nc(C)c2C)C1 +463195,COc1nc2c(cc1)[nH]c(CN1CCC(c3ncc[nH]3)CC1)n2,311.16258,[M-H]-,20.0,val,COc1ccc2[nH]c(CN3CCC(c4ncc[nH]4)CC3)nc2n1 +463196,COc1nc2c(cc1)[nH]c(CN1CCC(c3ncc[nH]3)CC1)n2,311.16258,[M-H]-,20.0,val,COc1ccc2[nH]c(CN3CCC(c4ncc[nH]4)CC3)nc2n1 +463197,COc1nc2c(cc1)[nH]c(CN1CCC(c3ncc[nH]3)CC1)n2,311.16258,[M-H]-,60.0,val,COc1ccc2[nH]c(CN3CCC(c4ncc[nH]4)CC3)nc2n1 +463198,COc1nc2c(cc1)[nH]c(CN1CCC(c3ncc[nH]3)CC1)n2,311.16258,[M-H]-,20.0,val,COc1ccc2[nH]c(CN3CCC(c4ncc[nH]4)CC3)nc2n1 +463199,COc1nc2c(cc1)[nH]c(CN1CCC(c3ncc[nH]3)CC1)n2,311.16258,[M-H]-,45.0,val,COc1ccc2[nH]c(CN3CCC(c4ncc[nH]4)CC3)nc2n1 +463200,COc1nc2c(cc1)[nH]c(CN1CCC(c3ncc[nH]3)CC1)n2,311.16258,[M-H]-,60.0,val,COc1ccc2[nH]c(CN3CCC(c4ncc[nH]4)CC3)nc2n1 +463201,COc1nc2c(cc1)[nH]c(CN1CCC(c3ncc[nH]3)CC1)n2,311.16258,[M-H]-,20.0,val,COc1ccc2[nH]c(CN3CCC(c4ncc[nH]4)CC3)nc2n1 +463202,COc1nc2c(cc1)[nH]c(CN1CCC(c3ncc[nH]3)CC1)n2,311.16258,[M-H]-,45.0,val,COc1ccc2[nH]c(CN3CCC(c4ncc[nH]4)CC3)nc2n1 +463203,COc1nc2c(cc1)[nH]c(CN1CCC(c3ncc[nH]3)CC1)n2,347.13926,[M+Cl]-,15.0,val,COc1ccc2[nH]c(CN3CCC(c4ncc[nH]4)CC3)nc2n1 +463204,COc1nc2c(cc1)[nH]c(CN1CCC(c3ncc[nH]3)CC1)n2,347.13926,[M+Cl]-,15.0,val,COc1ccc2[nH]c(CN3CCC(c4ncc[nH]4)CC3)nc2n1 +463205,COc1nc2c(cc1)[nH]c(CN1CCC(c3ncc[nH]3)CC1)n2,347.13926,[M+Cl]-,60.0,val,COc1ccc2[nH]c(CN3CCC(c4ncc[nH]4)CC3)nc2n1 +463206,CNC(=O)NC1CN(c2nc(-c3ccncc3)nc(C)c2C)C1,313.17713,[M+H]+,20.0,val,CNC(=O)NC1CN(c2nc(-c3ccncc3)nc(C)c2C)C1 +463207,CNC(=O)NC1CN(c2nc(-c3ccncc3)nc(C)c2C)C1,313.17713,[M+H]+,20.0,val,CNC(=O)NC1CN(c2nc(-c3ccncc3)nc(C)c2C)C1 +463208,CNC(=O)NC1CN(c2nc(-c3ccncc3)nc(C)c2C)C1,313.17713,[M+H]+,60.0,val,CNC(=O)NC1CN(c2nc(-c3ccncc3)nc(C)c2C)C1 +463209,CNC(=O)NC1CN(c2nc(-c3ccncc3)nc(C)c2C)C1,313.17713,[M+H]+,30.0,val,CNC(=O)NC1CN(c2nc(-c3ccncc3)nc(C)c2C)C1 +463210,CNC(=O)NC1CN(c2nc(-c3ccncc3)nc(C)c2C)C1,313.17713,[M+H]+,20.0,val,CNC(=O)NC1CN(c2nc(-c3ccncc3)nc(C)c2C)C1 +463211,CNC(=O)NC1CN(c2nc(-c3ccncc3)nc(C)c2C)C1,313.17713,[M+H]+,60.0,val,CNC(=O)NC1CN(c2nc(-c3ccncc3)nc(C)c2C)C1 +463212,CNC(=O)NC1CN(c2nc(-c3ccncc3)nc(C)c2C)C1,313.17713,[M+H]+,30.0,val,CNC(=O)NC1CN(c2nc(-c3ccncc3)nc(C)c2C)C1 +463213,CNC(=O)NC1CN(c2nc(-c3ccncc3)nc(C)c2C)C1,313.17713,[M+H]+,20.0,val,CNC(=O)NC1CN(c2nc(-c3ccncc3)nc(C)c2C)C1 +463214,Cc1nc2c(-c3noc(CCC4CCNC4)n3)cnn2c(C)c1,313.17713,[M+H]+,30.0,val,Cc1cc(C)n2ncc(-c3noc(CCC4CCNC4)n3)c2n1 +463215,Cc1nc2c(-c3noc(CCC4CCNC4)n3)cnn2c(C)c1,313.17713,[M+H]+,30.0,val,Cc1cc(C)n2ncc(-c3noc(CCC4CCNC4)n3)c2n1 +463216,Cc1nc2c(-c3noc(CCC4CCNC4)n3)cnn2c(C)c1,313.17713,[M+H]+,20.0,val,Cc1cc(C)n2ncc(-c3noc(CCC4CCNC4)n3)c2n1 +463217,Cc1nc2c(-c3noc(CCC4CCNC4)n3)cnn2c(C)c1,313.17713,[M+H]+,60.0,val,Cc1cc(C)n2ncc(-c3noc(CCC4CCNC4)n3)c2n1 +463218,Cc1nc2c(-c3noc(CCC4CCNC4)n3)cnn2c(C)c1,313.17713,[M+H]+,30.0,val,Cc1cc(C)n2ncc(-c3noc(CCC4CCNC4)n3)c2n1 +463219,C[C@@H]1CN(Cc2cn(-c3cc4c(cc3)nc[nH]4)nn2)C[C@H](C)O1,313.17713,[M+H]+,20.0,val,C[C@@H]1CN(Cc2cn(-c3ccc4nc[nH]c4c3)nn2)C[C@H](C)O1 +463220,C[C@@H]1CN(Cc2cn(-c3cc4c(cc3)nc[nH]4)nn2)C[C@H](C)O1,313.17713,[M+H]+,20.0,val,C[C@@H]1CN(Cc2cn(-c3ccc4nc[nH]c4c3)nn2)C[C@H](C)O1 +463221,C[C@@H]1CN(Cc2cn(-c3cc4c(cc3)nc[nH]4)nn2)C[C@H](C)O1,313.17713,[M+H]+,60.0,val,C[C@@H]1CN(Cc2cn(-c3ccc4nc[nH]c4c3)nn2)C[C@H](C)O1 +463222,C[C@@H]1CN(Cc2cn(-c3cc4c(cc3)nc[nH]4)nn2)C[C@H](C)O1,313.17713,[M+H]+,30.0,val,C[C@@H]1CN(Cc2cn(-c3ccc4nc[nH]c4c3)nn2)C[C@H](C)O1 +463223,C[C@@H]1CN(Cc2cn(-c3cc4c(cc3)nc[nH]4)nn2)C[C@H](C)O1,313.17713,[M+H]+,20.0,val,C[C@@H]1CN(Cc2cn(-c3ccc4nc[nH]c4c3)nn2)C[C@H](C)O1 +463224,C[C@@H]1CN(Cc2cn(-c3cc4c(cc3)nc[nH]4)nn2)C[C@H](C)O1,313.17713,[M+H]+,60.0,val,C[C@@H]1CN(Cc2cn(-c3ccc4nc[nH]c4c3)nn2)C[C@H](C)O1 +463225,C[C@@H]1CN(Cc2cn(-c3cc4c(cc3)nc[nH]4)nn2)C[C@H](C)O1,313.17713,[M+H]+,30.0,val,C[C@@H]1CN(Cc2cn(-c3ccc4nc[nH]c4c3)nn2)C[C@H](C)O1 +463226,C[C@@H]1CN(Cc2cn(-c3cc4c(cc3)nc[nH]4)nn2)C[C@H](C)O1,313.17713,[M+H]+,20.0,val,C[C@@H]1CN(Cc2cn(-c3ccc4nc[nH]c4c3)nn2)C[C@H](C)O1 +463227,CNc1nc(C)cc(C(=O)N2CCN(c3ccccn3)CC2)n1,313.17713,[M+H]+,20.0,val,CNc1nc(C)cc(C(=O)N2CCN(c3ccccn3)CC2)n1 +463228,CNc1nc(C)cc(C(=O)N2CCN(c3ccccn3)CC2)n1,313.17713,[M+H]+,20.0,val,CNc1nc(C)cc(C(=O)N2CCN(c3ccccn3)CC2)n1 +463229,CNc1nc(C)cc(C(=O)N2CCN(c3ccccn3)CC2)n1,313.17713,[M+H]+,60.0,val,CNc1nc(C)cc(C(=O)N2CCN(c3ccccn3)CC2)n1 +463230,CNc1nc(C)cc(C(=O)N2CCN(c3ccccn3)CC2)n1,313.17713,[M+H]+,30.0,val,CNc1nc(C)cc(C(=O)N2CCN(c3ccccn3)CC2)n1 +463231,CNc1nc(C)cc(C(=O)N2CCN(c3ccccn3)CC2)n1,313.17713,[M+H]+,20.0,val,CNc1nc(C)cc(C(=O)N2CCN(c3ccccn3)CC2)n1 +463232,CNc1nc(C)cc(C(=O)N2CCN(c3ccccn3)CC2)n1,313.17713,[M+H]+,60.0,val,CNc1nc(C)cc(C(=O)N2CCN(c3ccccn3)CC2)n1 +463233,CNc1nc(C)cc(C(=O)N2CCN(c3ccccn3)CC2)n1,313.17713,[M+H]+,30.0,val,CNc1nc(C)cc(C(=O)N2CCN(c3ccccn3)CC2)n1 +463234,CNc1nc(C)cc(C(=O)N2CCN(c3ccccn3)CC2)n1,313.17713,[M+H]+,20.0,val,CNc1nc(C)cc(C(=O)N2CCN(c3ccccn3)CC2)n1 +463235,NC(=O)c1c(N2CCC(c3nnc4CCCn43)CC2)ccnc1,313.17713,[M+H]+,20.0,val,NC(=O)c1cnccc1N1CCC(c2nnc3n2CCC3)CC1 +463236,NC(=O)c1c(N2CCC(c3nnc4CCCn43)CC2)ccnc1,313.17713,[M+H]+,20.0,val,NC(=O)c1cnccc1N1CCC(c2nnc3n2CCC3)CC1 +463237,NC(=O)c1c(N2CCC(c3nnc4CCCn43)CC2)ccnc1,313.17713,[M+H]+,60.0,val,NC(=O)c1cnccc1N1CCC(c2nnc3n2CCC3)CC1 +463238,NC(=O)c1c(N2CCC(c3nnc4CCCn43)CC2)ccnc1,313.17713,[M+H]+,30.0,val,NC(=O)c1cnccc1N1CCC(c2nnc3n2CCC3)CC1 +463239,NC(=O)c1c(N2CCC(c3nnc4CCCn43)CC2)ccnc1,313.17713,[M+H]+,20.0,val,NC(=O)c1cnccc1N1CCC(c2nnc3n2CCC3)CC1 +463240,NC(=O)c1c(N2CCC(c3nnc4CCCn43)CC2)ccnc1,313.17713,[M+H]+,60.0,val,NC(=O)c1cnccc1N1CCC(c2nnc3n2CCC3)CC1 +463241,NC(=O)c1c(N2CCC(c3nnc4CCCn43)CC2)ccnc1,313.17713,[M+H]+,30.0,val,NC(=O)c1cnccc1N1CCC(c2nnc3n2CCC3)CC1 +463242,NC(=O)c1c(N2CCC(c3nnc4CCCn43)CC2)ccnc1,313.17713,[M+H]+,20.0,val,NC(=O)c1cnccc1N1CCC(c2nnc3n2CCC3)CC1 +463243,COc1nc2c(cc1)[nH]c(CN1CCC(c3ncc[nH]3)CC1)n2,313.17713,[M+H]+,20.0,val,COc1ccc2[nH]c(CN3CCC(c4ncc[nH]4)CC3)nc2n1 +463244,COc1nc2c(cc1)[nH]c(CN1CCC(c3ncc[nH]3)CC1)n2,313.17713,[M+H]+,20.0,val,COc1ccc2[nH]c(CN3CCC(c4ncc[nH]4)CC3)nc2n1 +463245,COc1nc2c(cc1)[nH]c(CN1CCC(c3ncc[nH]3)CC1)n2,313.17713,[M+H]+,60.0,val,COc1ccc2[nH]c(CN3CCC(c4ncc[nH]4)CC3)nc2n1 +463246,COc1nc2c(cc1)[nH]c(CN1CCC(c3ncc[nH]3)CC1)n2,313.17713,[M+H]+,30.0,val,COc1ccc2[nH]c(CN3CCC(c4ncc[nH]4)CC3)nc2n1 +463247,COc1nc2c(cc1)[nH]c(CN1CCC(c3ncc[nH]3)CC1)n2,313.17713,[M+H]+,20.0,val,COc1ccc2[nH]c(CN3CCC(c4ncc[nH]4)CC3)nc2n1 +463248,COc1nc2c(cc1)[nH]c(CN1CCC(c3ncc[nH]3)CC1)n2,313.17713,[M+H]+,60.0,val,COc1ccc2[nH]c(CN3CCC(c4ncc[nH]4)CC3)nc2n1 +463249,COc1nc2c(cc1)[nH]c(CN1CCC(c3ncc[nH]3)CC1)n2,313.17713,[M+H]+,30.0,val,COc1ccc2[nH]c(CN3CCC(c4ncc[nH]4)CC3)nc2n1 +463250,COc1nc2c(cc1)[nH]c(CN1CCC(c3ncc[nH]3)CC1)n2,313.17713,[M+H]+,20.0,val,COc1ccc2[nH]c(CN3CCC(c4ncc[nH]4)CC3)nc2n1 +463251,C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1c2cc[nH]c2ncn1,313.17713,[M+H]+,20.0,val,C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12 +463252,C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1c2cc[nH]c2ncn1,313.17713,[M+H]+,20.0,val,C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12 +463253,C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1c2cc[nH]c2ncn1,313.17713,[M+H]+,60.0,val,C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12 +463254,C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1c2cc[nH]c2ncn1,313.17713,[M+H]+,20.0,val,C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12 +463255,C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1c2cc[nH]c2ncn1,313.17713,[M+H]+,45.0,val,C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12 +463256,C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1c2cc[nH]c2ncn1,313.17713,[M+H]+,20.0,val,C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12 +463257,C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1c2cc[nH]c2ncn1,313.17713,[M+H]+,20.0,val,C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12 +463258,C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1c2cc[nH]c2ncn1,313.17713,[M+H]+,60.0,val,C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12 +463259,C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1c2cc[nH]c2ncn1,313.17713,[M+H]+,20.0,val,C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12 +463260,C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1c2cc[nH]c2ncn1,313.17713,[M+H]+,45.0,val,C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12 +463261,C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1c2cc[nH]c2ncn1,313.17713,[M+H]+,60.0,val,C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12 +463262,C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1c2cc[nH]c2ncn1,313.17713,[M+H]+,20.0,val,C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12 +463263,C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1c2cc[nH]c2ncn1,313.17713,[M+H]+,45.0,val,C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12 +463264,C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1c2cc[nH]c2ncn1,313.17713,[M+H]+,20.0,val,C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12 +463265,C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1c2cc[nH]c2ncn1,313.17713,[M+H]+,20.0,val,C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12 +463266,C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1c2cc[nH]c2ncn1,313.17713,[M+H]+,60.0,val,C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12 +463267,C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1c2cc[nH]c2ncn1,313.17713,[M+H]+,20.0,val,C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12 +463268,C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1c2cc[nH]c2ncn1,313.17713,[M+H]+,45.0,val,C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12 +463269,C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1c2cc[nH]c2ncn1,313.17713,[M+H]+,60.0,val,C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12 +463270,C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1c2cc[nH]c2ncn1,313.17713,[M+H]+,20.0,val,C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12 +463271,C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1c2cc[nH]c2ncn1,313.17713,[M+H]+,45.0,val,C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12 +463272,C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1c2cc[nH]c2ncn1,313.17713,[M+H]+,20.0,val,C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12 +463273,C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1c2cc[nH]c2ncn1,313.17713,[M+H]+,20.0,val,C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12 +463274,C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1c2cc[nH]c2ncn1,313.17713,[M+H]+,60.0,val,C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12 +463275,C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1c2cc[nH]c2ncn1,313.17713,[M+H]+,20.0,val,C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12 +463276,C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1c2cc[nH]c2ncn1,313.17713,[M+H]+,45.0,val,C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12 +463277,C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1c2cc[nH]c2ncn1,313.17713,[M+H]+,60.0,val,C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12 +463278,C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1c2cc[nH]c2ncn1,313.17713,[M+H]+,20.0,val,C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12 +463279,C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1c2cc[nH]c2ncn1,313.17713,[M+H]+,45.0,val,C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12 +463280,Cc1nn(C)c(C)c1-c1n[nH]c(C(=O)NCCn2cccc2)c1,311.16258,[M-H]-,20.0,val,Cc1nn(C)c(C)c1-c1cc(C(=O)NCCn2cccc2)[nH]n1 +463281,Cc1nn(C)c(C)c1-c1n[nH]c(C(=O)NCCn2cccc2)c1,311.16258,[M-H]-,20.0,val,Cc1nn(C)c(C)c1-c1cc(C(=O)NCCn2cccc2)[nH]n1 +463282,Cc1nn(C)c(C)c1-c1n[nH]c(C(=O)NCCn2cccc2)c1,311.16258,[M-H]-,60.0,val,Cc1nn(C)c(C)c1-c1cc(C(=O)NCCn2cccc2)[nH]n1 +463283,Cc1nn(C)c(C)c1-c1n[nH]c(C(=O)NCCn2cccc2)c1,311.16258,[M-H]-,30.0,val,Cc1nn(C)c(C)c1-c1cc(C(=O)NCCn2cccc2)[nH]n1 +463284,Cc1nn(C)c(C)c1-c1n[nH]c(C(=O)NCCn2cccc2)c1,311.16258,[M-H]-,20.0,val,Cc1nn(C)c(C)c1-c1cc(C(=O)NCCn2cccc2)[nH]n1 +463285,Cc1nn(C)c(C)c1-c1n[nH]c(C(=O)NCCn2cccc2)c1,311.16258,[M-H]-,60.0,val,Cc1nn(C)c(C)c1-c1cc(C(=O)NCCn2cccc2)[nH]n1 +463286,Cc1nn(C)c(C)c1-c1n[nH]c(C(=O)NCCn2cccc2)c1,311.16258,[M-H]-,30.0,val,Cc1nn(C)c(C)c1-c1cc(C(=O)NCCn2cccc2)[nH]n1 +463287,Cc1nn(C)c(C)c1-c1n[nH]c(C(=O)NCCn2cccc2)c1,311.16258,[M-H]-,20.0,val,Cc1nn(C)c(C)c1-c1cc(C(=O)NCCn2cccc2)[nH]n1 +463288,Cc1nn(C)c(C)c1-c1n[nH]c(C(=O)NCCn2cccc2)c1,357.16806,[M+FA]-,20.0,val,Cc1nn(C)c(C)c1-c1cc(C(=O)NCCn2cccc2)[nH]n1 +463289,Cc1nn(C)c(C)c1-c1n[nH]c(C(=O)NCCn2cccc2)c1,357.16806,[M+FA]-,20.0,val,Cc1nn(C)c(C)c1-c1cc(C(=O)NCCn2cccc2)[nH]n1 +463290,Cc1nn(C)c(C)c1-c1n[nH]c(C(=O)NCCn2cccc2)c1,357.16806,[M+FA]-,60.0,val,Cc1nn(C)c(C)c1-c1cc(C(=O)NCCn2cccc2)[nH]n1 +463291,Cc1nn(C)c(C)c1-c1n[nH]c(C(=O)NCCn2cccc2)c1,357.16806,[M+FA]-,15.0,val,Cc1nn(C)c(C)c1-c1cc(C(=O)NCCn2cccc2)[nH]n1 +463292,Cc1nn(C)c(C)c1-c1n[nH]c(C(=O)NCCn2cccc2)c1,357.16806,[M+FA]-,20.0,val,Cc1nn(C)c(C)c1-c1cc(C(=O)NCCn2cccc2)[nH]n1 +463293,Cc1nn(C)c(C)c1-c1n[nH]c(C(=O)NCCn2cccc2)c1,313.17713,[M+H]+,20.0,val,Cc1nn(C)c(C)c1-c1cc(C(=O)NCCn2cccc2)[nH]n1 +463294,Cc1nn(C)c(C)c1-c1n[nH]c(C(=O)NCCn2cccc2)c1,313.17713,[M+H]+,20.0,val,Cc1nn(C)c(C)c1-c1cc(C(=O)NCCn2cccc2)[nH]n1 +463295,Cc1nn(C)c(C)c1-c1n[nH]c(C(=O)NCCn2cccc2)c1,313.17713,[M+H]+,60.0,val,Cc1nn(C)c(C)c1-c1cc(C(=O)NCCn2cccc2)[nH]n1 +463296,Cc1nn(C)c(C)c1-c1n[nH]c(C(=O)NCCn2cccc2)c1,313.17713,[M+H]+,30.0,val,Cc1nn(C)c(C)c1-c1cc(C(=O)NCCn2cccc2)[nH]n1 +463297,Cc1nn(C)c(C)c1-c1n[nH]c(C(=O)NCCn2cccc2)c1,313.17713,[M+H]+,20.0,val,Cc1nn(C)c(C)c1-c1cc(C(=O)NCCn2cccc2)[nH]n1 +463298,Cc1cc(C)cc(Nc2nc(NCCO)c3cnn(C)c3n2)c1,311.16258,[M-H]-,20.0,val,Cc1cc(C)cc(Nc2nc(NCCO)c3cnn(C)c3n2)c1 +463299,Cc1cc(C)cc(Nc2nc(NCCO)c3cnn(C)c3n2)c1,311.16258,[M-H]-,20.0,val,Cc1cc(C)cc(Nc2nc(NCCO)c3cnn(C)c3n2)c1 +463300,Cc1cc(C)cc(Nc2nc(NCCO)c3cnn(C)c3n2)c1,311.16258,[M-H]-,60.0,val,Cc1cc(C)cc(Nc2nc(NCCO)c3cnn(C)c3n2)c1 +463301,Cc1cc(C)cc(Nc2nc(NCCO)c3cnn(C)c3n2)c1,311.16258,[M-H]-,20.0,val,Cc1cc(C)cc(Nc2nc(NCCO)c3cnn(C)c3n2)c1 +463302,Cc1cc(C)cc(Nc2nc(NCCO)c3cnn(C)c3n2)c1,311.16258,[M-H]-,45.0,val,Cc1cc(C)cc(Nc2nc(NCCO)c3cnn(C)c3n2)c1 +463303,Cc1cc(C)cc(Nc2nc(NCCO)c3cnn(C)c3n2)c1,357.16806,[M+FA]-,20.0,val,Cc1cc(C)cc(Nc2nc(NCCO)c3cnn(C)c3n2)c1 +463304,Cc1cc(C)cc(Nc2nc(NCCO)c3cnn(C)c3n2)c1,357.16806,[M+FA]-,20.0,val,Cc1cc(C)cc(Nc2nc(NCCO)c3cnn(C)c3n2)c1 +463305,Cc1cc(C)cc(Nc2nc(NCCO)c3cnn(C)c3n2)c1,357.16806,[M+FA]-,60.0,val,Cc1cc(C)cc(Nc2nc(NCCO)c3cnn(C)c3n2)c1 +463306,Cc1cc(C)cc(Nc2nc(NCCO)c3cnn(C)c3n2)c1,313.17713,[M+H]+,20.0,val,Cc1cc(C)cc(Nc2nc(NCCO)c3cnn(C)c3n2)c1 +463307,Cc1cc(C)cc(Nc2nc(NCCO)c3cnn(C)c3n2)c1,313.17713,[M+H]+,20.0,val,Cc1cc(C)cc(Nc2nc(NCCO)c3cnn(C)c3n2)c1 +463308,Cc1cc(C)cc(Nc2nc(NCCO)c3cnn(C)c3n2)c1,313.17713,[M+H]+,60.0,val,Cc1cc(C)cc(Nc2nc(NCCO)c3cnn(C)c3n2)c1 +463309,Cc1cc(C)cc(Nc2nc(NCCO)c3cnn(C)c3n2)c1,313.17713,[M+H]+,20.0,val,Cc1cc(C)cc(Nc2nc(NCCO)c3cnn(C)c3n2)c1 +463310,Cc1cc(C)cc(Nc2nc(NCCO)c3cnn(C)c3n2)c1,313.17713,[M+H]+,45.0,val,Cc1cc(C)cc(Nc2nc(NCCO)c3cnn(C)c3n2)c1 +463311,Cc1cc(C)cc(Nc2nc(NCCO)c3cnn(C)c3n2)c1,313.17713,[M+H]+,60.0,val,Cc1cc(C)cc(Nc2nc(NCCO)c3cnn(C)c3n2)c1 +463312,Cc1cc(C)cc(Nc2nc(NCCO)c3cnn(C)c3n2)c1,313.17713,[M+H]+,20.0,val,Cc1cc(C)cc(Nc2nc(NCCO)c3cnn(C)c3n2)c1 +463313,Cc1cc(C)cc(Nc2nc(NCCO)c3cnn(C)c3n2)c1,313.17713,[M+H]+,45.0,val,Cc1cc(C)cc(Nc2nc(NCCO)c3cnn(C)c3n2)c1 +463314,O=C(Nc1cnn(-c2ncncc2N2CCCCC2)c1)C1CC1,311.16258,[M-H]-,20.0,val,O=C(Nc1cnn(-c2ncncc2N2CCCCC2)c1)C1CC1 +463315,O=C(Nc1cnn(-c2ncncc2N2CCCCC2)c1)C1CC1,311.16258,[M-H]-,20.0,val,O=C(Nc1cnn(-c2ncncc2N2CCCCC2)c1)C1CC1 +463316,O=C(Nc1cnn(-c2ncncc2N2CCCCC2)c1)C1CC1,311.16258,[M-H]-,30.0,val,O=C(Nc1cnn(-c2ncncc2N2CCCCC2)c1)C1CC1 +463317,O=C(Nc1cnn(-c2ncncc2N2CCCCC2)c1)C1CC1,311.16258,[M-H]-,20.0,val,O=C(Nc1cnn(-c2ncncc2N2CCCCC2)c1)C1CC1 +463318,O=C(Nc1cnn(-c2ncncc2N2CCCCC2)c1)C1CC1,311.16258,[M-H]-,20.0,val,O=C(Nc1cnn(-c2ncncc2N2CCCCC2)c1)C1CC1 +463319,O=C(Nc1cnn(-c2ncncc2N2CCCCC2)c1)C1CC1,311.16258,[M-H]-,30.0,val,O=C(Nc1cnn(-c2ncncc2N2CCCCC2)c1)C1CC1 +463320,O=C(Nc1cnn(-c2ncncc2N2CCCCC2)c1)C1CC1,357.16806,[M+FA]-,20.0,val,O=C(Nc1cnn(-c2ncncc2N2CCCCC2)c1)C1CC1 +463321,O=C(Nc1cnn(-c2ncncc2N2CCCCC2)c1)C1CC1,357.16806,[M+FA]-,20.0,val,O=C(Nc1cnn(-c2ncncc2N2CCCCC2)c1)C1CC1 +463322,O=C(Nc1cnn(-c2ncncc2N2CCCCC2)c1)C1CC1,357.16806,[M+FA]-,60.0,val,O=C(Nc1cnn(-c2ncncc2N2CCCCC2)c1)C1CC1 +463323,O=C(Nc1cnn(-c2ncncc2N2CCCCC2)c1)C1CC1,357.16806,[M+FA]-,15.0,val,O=C(Nc1cnn(-c2ncncc2N2CCCCC2)c1)C1CC1 +463324,O=C(Nc1cnn(-c2ncncc2N2CCCCC2)c1)C1CC1,357.16806,[M+FA]-,20.0,val,O=C(Nc1cnn(-c2ncncc2N2CCCCC2)c1)C1CC1 +463325,Cc1nn(C)c(C)c1-c1cc(C(=O)NCCn2cccc2)[nH]n1,311.16258,[M-H]-,20.0,val,Cc1nn(C)c(C)c1-c1cc(C(=O)NCCn2cccc2)[nH]n1 +463326,Cc1nn(C)c(C)c1-c1cc(C(=O)NCCn2cccc2)[nH]n1,311.16258,[M-H]-,20.0,val,Cc1nn(C)c(C)c1-c1cc(C(=O)NCCn2cccc2)[nH]n1 +463327,Cc1nn(C)c(C)c1-c1cc(C(=O)NCCn2cccc2)[nH]n1,311.16258,[M-H]-,45.0,val,Cc1nn(C)c(C)c1-c1cc(C(=O)NCCn2cccc2)[nH]n1 +463328,Cc1nn(C)c(C)c1-c1cc(C(=O)NCCn2cccc2)[nH]n1,311.16258,[M-H]-,60.0,val,Cc1nn(C)c(C)c1-c1cc(C(=O)NCCn2cccc2)[nH]n1 +463329,Cc1nn(C)c(C)c1-c1cc(C(=O)NCCn2cccc2)[nH]n1,311.16258,[M-H]-,20.0,val,Cc1nn(C)c(C)c1-c1cc(C(=O)NCCn2cccc2)[nH]n1 +463330,Cc1nn(C)c(C)c1-c1cc(C(=O)NCCn2cccc2)[nH]n1,311.16258,[M-H]-,20.0,val,Cc1nn(C)c(C)c1-c1cc(C(=O)NCCn2cccc2)[nH]n1 +463331,Cc1nn(C)c(C)c1-c1cc(C(=O)NCCn2cccc2)[nH]n1,311.16258,[M-H]-,45.0,val,Cc1nn(C)c(C)c1-c1cc(C(=O)NCCn2cccc2)[nH]n1 +463332,Cc1nn(C)c(C)c1-c1cc(C(=O)NCCn2cccc2)[nH]n1,311.16258,[M-H]-,60.0,val,Cc1nn(C)c(C)c1-c1cc(C(=O)NCCn2cccc2)[nH]n1 +463333,Cc1nn(C)c(C)c1-c1cc(C(=O)NCCn2cccc2)[nH]n1,347.13926,[M+Cl]-,20.0,val,Cc1nn(C)c(C)c1-c1cc(C(=O)NCCn2cccc2)[nH]n1 +463334,Cc1nn(C)c(C)c1-c1cc(C(=O)NCCn2cccc2)[nH]n1,347.13926,[M+Cl]-,20.0,val,Cc1nn(C)c(C)c1-c1cc(C(=O)NCCn2cccc2)[nH]n1 +463335,Cc1nn(C)c(C)c1-c1cc(C(=O)NCCn2cccc2)[nH]n1,347.13926,[M+Cl]-,60.0,val,Cc1nn(C)c(C)c1-c1cc(C(=O)NCCn2cccc2)[nH]n1 +463336,Cc1nn(C)c(C)c1-c1cc(C(=O)NCCn2cccc2)[nH]n1,347.13926,[M+Cl]-,15.0,val,Cc1nn(C)c(C)c1-c1cc(C(=O)NCCn2cccc2)[nH]n1 +463337,Cc1nn(C)c(C)c1-c1cc(C(=O)NCCn2cccc2)[nH]n1,357.16806,[M+FA]-,20.0,val,Cc1nn(C)c(C)c1-c1cc(C(=O)NCCn2cccc2)[nH]n1 +463338,Cc1nn(C)c(C)c1-c1cc(C(=O)NCCn2cccc2)[nH]n1,357.16806,[M+FA]-,20.0,val,Cc1nn(C)c(C)c1-c1cc(C(=O)NCCn2cccc2)[nH]n1 +463339,Cc1nn(C)c(C)c1-c1cc(C(=O)NCCn2cccc2)[nH]n1,357.16806,[M+FA]-,60.0,val,Cc1nn(C)c(C)c1-c1cc(C(=O)NCCn2cccc2)[nH]n1 +463340,Cc1nn(C)c(C)c1-c1cc(C(=O)NCCn2cccc2)[nH]n1,357.16806,[M+FA]-,15.0,val,Cc1nn(C)c(C)c1-c1cc(C(=O)NCCn2cccc2)[nH]n1 +463341,Cc1nn(C)c(C)c1-c1cc(C(=O)NCCn2cccc2)[nH]n1,357.16806,[M+FA]-,20.0,val,Cc1nn(C)c(C)c1-c1cc(C(=O)NCCn2cccc2)[nH]n1 +463342,CN(C)c1nc(N2CCCC2)ncc1NC(=O)c1cccnc1,311.16258,[M-H]-,20.0,val,CN(C)c1nc(N2CCCC2)ncc1NC(=O)c1cccnc1 +463343,CN(C)c1nc(N2CCCC2)ncc1NC(=O)c1cccnc1,311.16258,[M-H]-,20.0,val,CN(C)c1nc(N2CCCC2)ncc1NC(=O)c1cccnc1 +463344,CN(C)c1nc(N2CCCC2)ncc1NC(=O)c1cccnc1,311.16258,[M-H]-,45.0,val,CN(C)c1nc(N2CCCC2)ncc1NC(=O)c1cccnc1 +463345,CN(C)c1nc(N2CCCC2)ncc1NC(=O)c1cccnc1,311.16258,[M-H]-,60.0,val,CN(C)c1nc(N2CCCC2)ncc1NC(=O)c1cccnc1 +463346,CN(C)c1nc(N2CCCC2)ncc1NC(=O)c1cccnc1,311.16258,[M-H]-,20.0,val,CN(C)c1nc(N2CCCC2)ncc1NC(=O)c1cccnc1 +463347,CN(C)c1nc(N2CCCC2)ncc1NC(=O)c1cccnc1,311.16258,[M-H]-,20.0,val,CN(C)c1nc(N2CCCC2)ncc1NC(=O)c1cccnc1 +463348,CN(C)c1nc(N2CCCC2)ncc1NC(=O)c1cccnc1,311.16258,[M-H]-,45.0,val,CN(C)c1nc(N2CCCC2)ncc1NC(=O)c1cccnc1 +463349,CN(C)c1nc(N2CCCC2)ncc1NC(=O)c1cccnc1,311.16258,[M-H]-,60.0,val,CN(C)c1nc(N2CCCC2)ncc1NC(=O)c1cccnc1 +463350,CC(C)n1ccc2c(NC(=O)CCCn3cnnn3)cccc21,311.16258,[M-H]-,20.0,val,CC(C)n1ccc2c(NC(=O)CCCn3cnnn3)cccc21 +463351,CC(C)n1ccc2c(NC(=O)CCCn3cnnn3)cccc21,311.16258,[M-H]-,20.0,val,CC(C)n1ccc2c(NC(=O)CCCn3cnnn3)cccc21 +463352,CC(C)n1ccc2c(NC(=O)CCCn3cnnn3)cccc21,311.16258,[M-H]-,15.0,val,CC(C)n1ccc2c(NC(=O)CCCn3cnnn3)cccc21 +463353,CC(C)n1ccc2c(NC(=O)CCCn3cnnn3)cccc21,311.16258,[M-H]-,60.0,val,CC(C)n1ccc2c(NC(=O)CCCn3cnnn3)cccc21 +463354,CC(C)n1ccc2c(NC(=O)CCCn3cnnn3)cccc21,311.16258,[M-H]-,30.0,val,CC(C)n1ccc2c(NC(=O)CCCn3cnnn3)cccc21 +463355,CC(C)n1ccc2c(NC(=O)CCCn3cnnn3)cccc21,311.16258,[M-H]-,20.0,val,CC(C)n1ccc2c(NC(=O)CCCn3cnnn3)cccc21 +463356,CC(C)n1ccc2c(NC(=O)CCCn3cnnn3)cccc21,311.16258,[M-H]-,20.0,val,CC(C)n1ccc2c(NC(=O)CCCn3cnnn3)cccc21 +463357,CC(C)n1ccc2c(NC(=O)CCCn3cnnn3)cccc21,311.16258,[M-H]-,60.0,val,CC(C)n1ccc2c(NC(=O)CCCn3cnnn3)cccc21 +463358,CC(C)n1ccc2c(NC(=O)CCCn3cnnn3)cccc21,347.13926,[M+Cl]-,20.0,val,CC(C)n1ccc2c(NC(=O)CCCn3cnnn3)cccc21 +463359,CC(C)n1ccc2c(NC(=O)CCCn3cnnn3)cccc21,347.13926,[M+Cl]-,20.0,val,CC(C)n1ccc2c(NC(=O)CCCn3cnnn3)cccc21 +463360,CC(C)n1ccc2c(NC(=O)CCCn3cnnn3)cccc21,347.13926,[M+Cl]-,15.0,val,CC(C)n1ccc2c(NC(=O)CCCn3cnnn3)cccc21 +463361,CC(C)n1ccc2c(NC(=O)CCCn3cnnn3)cccc21,347.13926,[M+Cl]-,20.0,val,CC(C)n1ccc2c(NC(=O)CCCn3cnnn3)cccc21 +463362,CC(C)n1ccc2c(NC(=O)CCCn3cnnn3)cccc21,357.16806,[M+FA]-,20.0,val,CC(C)n1ccc2c(NC(=O)CCCn3cnnn3)cccc21 +463363,CC(C)n1ccc2c(NC(=O)CCCn3cnnn3)cccc21,357.16806,[M+FA]-,20.0,val,CC(C)n1ccc2c(NC(=O)CCCn3cnnn3)cccc21 +463364,CC(C)n1ccc2c(NC(=O)CCCn3cnnn3)cccc21,357.16806,[M+FA]-,60.0,val,CC(C)n1ccc2c(NC(=O)CCCn3cnnn3)cccc21 +463365,CC(C)n1ccc2c(NC(=O)CCCn3cnnn3)cccc21,357.16806,[M+FA]-,15.0,val,CC(C)n1ccc2c(NC(=O)CCCn3cnnn3)cccc21 +463366,CC(C)n1ccc2c(NC(=O)CCCn3cnnn3)cccc21,357.16806,[M+FA]-,20.0,val,CC(C)n1ccc2c(NC(=O)CCCn3cnnn3)cccc21 +463367,CC(C)n1ccc2c(NC(=O)CCCn3cnnn3)cccc21,357.16806,[M+FA]-,15.0,val,CC(C)n1ccc2c(NC(=O)CCCn3cnnn3)cccc21 +463368,CC(C)n1ccc2c(NC(=O)CCCn3cnnn3)cccc21,357.16806,[M+FA]-,20.0,val,CC(C)n1ccc2c(NC(=O)CCCn3cnnn3)cccc21 +463369,CC(C)n1ccc2c(NC(=O)CCCn3cnnn3)cccc21,357.16806,[M+FA]-,60.0,val,CC(C)n1ccc2c(NC(=O)CCCn3cnnn3)cccc21 +463370,Cc1cc(C)cc(Nc2nc(NCCO)c3cnn(C)c3n2)c1,311.16258,[M-H]-,20.0,val,Cc1cc(C)cc(Nc2nc(NCCO)c3cnn(C)c3n2)c1 +463371,Cc1cc(C)cc(Nc2nc(NCCO)c3cnn(C)c3n2)c1,311.16258,[M-H]-,20.0,val,Cc1cc(C)cc(Nc2nc(NCCO)c3cnn(C)c3n2)c1 +463372,Cc1cc(C)cc(Nc2nc(NCCO)c3cnn(C)c3n2)c1,311.16258,[M-H]-,45.0,val,Cc1cc(C)cc(Nc2nc(NCCO)c3cnn(C)c3n2)c1 +463373,Cc1cc(C)cc(Nc2nc(NCCO)c3cnn(C)c3n2)c1,311.16258,[M-H]-,60.0,val,Cc1cc(C)cc(Nc2nc(NCCO)c3cnn(C)c3n2)c1 +463374,Cc1cc(C)cc(Nc2nc(NCCO)c3cnn(C)c3n2)c1,311.16258,[M-H]-,20.0,val,Cc1cc(C)cc(Nc2nc(NCCO)c3cnn(C)c3n2)c1 +463375,Cc1cc(C)cc(Nc2nc(NCCO)c3cnn(C)c3n2)c1,311.16258,[M-H]-,45.0,val,Cc1cc(C)cc(Nc2nc(NCCO)c3cnn(C)c3n2)c1 +463376,Cc1cc(C)cc(Nc2nc(NCCO)c3cnn(C)c3n2)c1,311.16258,[M-H]-,60.0,val,Cc1cc(C)cc(Nc2nc(NCCO)c3cnn(C)c3n2)c1 +463377,Cc1cc(C)cc(Nc2nc(NCCO)c3cnn(C)c3n2)c1,311.16258,[M-H]-,20.0,val,Cc1cc(C)cc(Nc2nc(NCCO)c3cnn(C)c3n2)c1 +463378,Cc1cc(C)cc(Nc2nc(NCCO)c3cnn(C)c3n2)c1,357.16806,[M+FA]-,20.0,val,Cc1cc(C)cc(Nc2nc(NCCO)c3cnn(C)c3n2)c1 +463379,Cc1cc(C)cc(Nc2nc(NCCO)c3cnn(C)c3n2)c1,357.16806,[M+FA]-,20.0,val,Cc1cc(C)cc(Nc2nc(NCCO)c3cnn(C)c3n2)c1 +463380,Cc1cc(C)cc(Nc2nc(NCCO)c3cnn(C)c3n2)c1,357.16806,[M+FA]-,60.0,val,Cc1cc(C)cc(Nc2nc(NCCO)c3cnn(C)c3n2)c1 +463381,Cc1cc(C)cc(Nc2nc(NCCO)c3cnn(C)c3n2)c1,357.16806,[M+FA]-,15.0,val,Cc1cc(C)cc(Nc2nc(NCCO)c3cnn(C)c3n2)c1 +463382,Cc1cc(C)cc(Nc2nc(NCCO)c3cnn(C)c3n2)c1,357.16806,[M+FA]-,20.0,val,Cc1cc(C)cc(Nc2nc(NCCO)c3cnn(C)c3n2)c1 +463383,Cc1nn(C)c(C)c1-c1cc(C(=O)NCCn2cccc2)[nH]n1,295.16657,[M+H-H2O]+,20.0,val,Cc1nn(C)c(C)c1-c1cc(C(=O)NCCn2cccc2)[nH]n1 +463384,Cc1nn(C)c(C)c1-c1cc(C(=O)NCCn2cccc2)[nH]n1,295.16657,[M+H-H2O]+,20.0,val,Cc1nn(C)c(C)c1-c1cc(C(=O)NCCn2cccc2)[nH]n1 +463385,Cc1nn(C)c(C)c1-c1cc(C(=O)NCCn2cccc2)[nH]n1,295.16657,[M+H-H2O]+,60.0,val,Cc1nn(C)c(C)c1-c1cc(C(=O)NCCn2cccc2)[nH]n1 +463386,Cc1nn(C)c(C)c1-c1cc(C(=O)NCCn2cccc2)[nH]n1,295.16657,[M+H-H2O]+,20.0,val,Cc1nn(C)c(C)c1-c1cc(C(=O)NCCn2cccc2)[nH]n1 +463387,Cc1nn(C)c(C)c1-c1cc(C(=O)NCCn2cccc2)[nH]n1,295.16657,[M+H-H2O]+,60.0,val,Cc1nn(C)c(C)c1-c1cc(C(=O)NCCn2cccc2)[nH]n1 +463388,Cc1nn(C)c(C)c1-c1cc(C(=O)NCCn2cccc2)[nH]n1,313.17713,[M+H]+,20.0,val,Cc1nn(C)c(C)c1-c1cc(C(=O)NCCn2cccc2)[nH]n1 +463389,Cc1nn(C)c(C)c1-c1cc(C(=O)NCCn2cccc2)[nH]n1,313.17713,[M+H]+,20.0,val,Cc1nn(C)c(C)c1-c1cc(C(=O)NCCn2cccc2)[nH]n1 +463390,Cc1nn(C)c(C)c1-c1cc(C(=O)NCCn2cccc2)[nH]n1,313.17713,[M+H]+,60.0,val,Cc1nn(C)c(C)c1-c1cc(C(=O)NCCn2cccc2)[nH]n1 +463391,Cc1nn(C)c(C)c1-c1cc(C(=O)NCCn2cccc2)[nH]n1,313.17713,[M+H]+,30.0,val,Cc1nn(C)c(C)c1-c1cc(C(=O)NCCn2cccc2)[nH]n1 +463392,Cc1nn(C)c(C)c1-c1cc(C(=O)NCCn2cccc2)[nH]n1,313.17713,[M+H]+,20.0,val,Cc1nn(C)c(C)c1-c1cc(C(=O)NCCn2cccc2)[nH]n1 +463393,Cc1cc(C)cc(Nc2nc(NCCO)c3cnn(C)c3n2)c1,313.17713,[M+H]+,20.0,val,Cc1cc(C)cc(Nc2nc(NCCO)c3cnn(C)c3n2)c1 +463394,Cc1cc(C)cc(Nc2nc(NCCO)c3cnn(C)c3n2)c1,313.17713,[M+H]+,20.0,val,Cc1cc(C)cc(Nc2nc(NCCO)c3cnn(C)c3n2)c1 +463395,Cc1cc(C)cc(Nc2nc(NCCO)c3cnn(C)c3n2)c1,313.17713,[M+H]+,60.0,val,Cc1cc(C)cc(Nc2nc(NCCO)c3cnn(C)c3n2)c1 +463396,Cc1cc(C)cc(Nc2nc(NCCO)c3cnn(C)c3n2)c1,313.17713,[M+H]+,20.0,val,Cc1cc(C)cc(Nc2nc(NCCO)c3cnn(C)c3n2)c1 +463397,Cc1cc(C)cc(Nc2nc(NCCO)c3cnn(C)c3n2)c1,313.17713,[M+H]+,60.0,val,Cc1cc(C)cc(Nc2nc(NCCO)c3cnn(C)c3n2)c1 +463398,Cc1cc(C)cc(Nc2nc(NCCO)c3cnn(C)c3n2)c1,313.17713,[M+H]+,20.0,val,Cc1cc(C)cc(Nc2nc(NCCO)c3cnn(C)c3n2)c1 +463399,COc1cc(N2CCN(c3ccnc(C4CC4)n3)CC2)ncn1,313.17713,[M+H]+,20.0,val,COc1cc(N2CCN(c3ccnc(C4CC4)n3)CC2)ncn1 +463400,COc1cc(N2CCN(c3ccnc(C4CC4)n3)CC2)ncn1,313.17713,[M+H]+,20.0,val,COc1cc(N2CCN(c3ccnc(C4CC4)n3)CC2)ncn1 +463401,COc1cc(N2CCN(c3ccnc(C4CC4)n3)CC2)ncn1,313.17713,[M+H]+,45.0,val,COc1cc(N2CCN(c3ccnc(C4CC4)n3)CC2)ncn1 +463402,COc1cc(N2CCN(c3ccnc(C4CC4)n3)CC2)ncn1,313.17713,[M+H]+,60.0,val,COc1cc(N2CCN(c3ccnc(C4CC4)n3)CC2)ncn1 +463403,COc1cc(N2CCN(c3ccnc(C4CC4)n3)CC2)ncn1,313.17713,[M+H]+,20.0,val,COc1cc(N2CCN(c3ccnc(C4CC4)n3)CC2)ncn1 +463404,COc1cc(N2CCN(c3ccnc(C4CC4)n3)CC2)ncn1,313.17713,[M+H]+,45.0,val,COc1cc(N2CCN(c3ccnc(C4CC4)n3)CC2)ncn1 +463405,COc1cc(N2CCN(c3ccnc(C4CC4)n3)CC2)ncn1,313.17713,[M+H]+,60.0,val,COc1cc(N2CCN(c3ccnc(C4CC4)n3)CC2)ncn1 +463406,COc1cc(N2CCN(c3ccnc(C4CC4)n3)CC2)ncn1,313.17713,[M+H]+,20.0,val,COc1cc(N2CCN(c3ccnc(C4CC4)n3)CC2)ncn1 +463407,COc1ccnc(N2CCN(c3cc(C4CC4)ncn3)CC2)n1,313.17713,[M+H]+,20.0,val,COc1ccnc(N2CCN(c3cc(C4CC4)ncn3)CC2)n1 +463408,COc1ccnc(N2CCN(c3cc(C4CC4)ncn3)CC2)n1,313.17713,[M+H]+,20.0,val,COc1ccnc(N2CCN(c3cc(C4CC4)ncn3)CC2)n1 +463409,COc1ccnc(N2CCN(c3cc(C4CC4)ncn3)CC2)n1,313.17713,[M+H]+,45.0,val,COc1ccnc(N2CCN(c3cc(C4CC4)ncn3)CC2)n1 +463410,COc1ccnc(N2CCN(c3cc(C4CC4)ncn3)CC2)n1,313.17713,[M+H]+,60.0,val,COc1ccnc(N2CCN(c3cc(C4CC4)ncn3)CC2)n1 +463411,COc1ccnc(N2CCN(c3cc(C4CC4)ncn3)CC2)n1,313.17713,[M+H]+,20.0,val,COc1ccnc(N2CCN(c3cc(C4CC4)ncn3)CC2)n1 +463412,COc1ccnc(N2CCN(c3cc(C4CC4)ncn3)CC2)n1,313.17713,[M+H]+,45.0,val,COc1ccnc(N2CCN(c3cc(C4CC4)ncn3)CC2)n1 +463413,COc1ccnc(N2CCN(c3cc(C4CC4)ncn3)CC2)n1,313.17713,[M+H]+,20.0,val,COc1ccnc(N2CCN(c3cc(C4CC4)ncn3)CC2)n1 +463414,COc1ccnc(N2CCN(c3cc(C4CC4)ncn3)CC2)n1,313.17713,[M+H]+,60.0,val,COc1ccnc(N2CCN(c3cc(C4CC4)ncn3)CC2)n1 +463415,CN(C)c1nc(N2CCCC2)ncc1NC(=O)c1cccnc1,313.17713,[M+H]+,20.0,val,CN(C)c1nc(N2CCCC2)ncc1NC(=O)c1cccnc1 +463416,CN(C)c1nc(N2CCCC2)ncc1NC(=O)c1cccnc1,313.17713,[M+H]+,20.0,val,CN(C)c1nc(N2CCCC2)ncc1NC(=O)c1cccnc1 +463417,CN(C)c1nc(N2CCCC2)ncc1NC(=O)c1cccnc1,313.17713,[M+H]+,45.0,val,CN(C)c1nc(N2CCCC2)ncc1NC(=O)c1cccnc1 +463418,CN(C)c1nc(N2CCCC2)ncc1NC(=O)c1cccnc1,313.17713,[M+H]+,60.0,val,CN(C)c1nc(N2CCCC2)ncc1NC(=O)c1cccnc1 +463419,CN(C)c1nc(N2CCCC2)ncc1NC(=O)c1cccnc1,313.17713,[M+H]+,20.0,val,CN(C)c1nc(N2CCCC2)ncc1NC(=O)c1cccnc1 +463420,CN(C)c1nc(N2CCCC2)ncc1NC(=O)c1cccnc1,313.17713,[M+H]+,60.0,val,CN(C)c1nc(N2CCCC2)ncc1NC(=O)c1cccnc1 +463421,CN(C)c1nc(N2CCCC2)ncc1NC(=O)c1cccnc1,313.17713,[M+H]+,20.0,val,CN(C)c1nc(N2CCCC2)ncc1NC(=O)c1cccnc1 +463422,CC(C(=O)N1CC2CN(c3ncccn3)CC2C1)n1cccn1,313.17713,[M+H]+,20.0,val,CC(C(=O)N1CC2CN(c3ncccn3)CC2C1)n1cccn1 +463423,CC(C(=O)N1CC2CN(c3ncccn3)CC2C1)n1cccn1,313.17713,[M+H]+,20.0,val,CC(C(=O)N1CC2CN(c3ncccn3)CC2C1)n1cccn1 +463424,CC(C(=O)N1CC2CN(c3ncccn3)CC2C1)n1cccn1,313.17713,[M+H]+,45.0,val,CC(C(=O)N1CC2CN(c3ncccn3)CC2C1)n1cccn1 +463425,CC(C(=O)N1CC2CN(c3ncccn3)CC2C1)n1cccn1,313.17713,[M+H]+,60.0,val,CC(C(=O)N1CC2CN(c3ncccn3)CC2C1)n1cccn1 +463426,CC(C(=O)N1CC2CN(c3ncccn3)CC2C1)n1cccn1,313.17713,[M+H]+,20.0,val,CC(C(=O)N1CC2CN(c3ncccn3)CC2C1)n1cccn1 +463427,CC(C(=O)N1CC2CN(c3ncccn3)CC2C1)n1cccn1,313.17713,[M+H]+,45.0,val,CC(C(=O)N1CC2CN(c3ncccn3)CC2C1)n1cccn1 +463428,CC(C(=O)N1CC2CN(c3ncccn3)CC2C1)n1cccn1,313.17713,[M+H]+,20.0,val,CC(C(=O)N1CC2CN(c3ncccn3)CC2C1)n1cccn1 +463429,CC(C(=O)N1CC2CN(c3ncccn3)CC2C1)n1cccn1,313.17713,[M+H]+,60.0,val,CC(C(=O)N1CC2CN(c3ncccn3)CC2C1)n1cccn1 +463430,O=C(c1cnccn1)N1CCCCC1c1nncn1CC1CC1,313.17713,[M+H]+,20.0,val,O=C(c1cnccn1)N1CCCCC1c1nncn1CC1CC1 +463431,O=C(c1cnccn1)N1CCCCC1c1nncn1CC1CC1,313.17713,[M+H]+,20.0,val,O=C(c1cnccn1)N1CCCCC1c1nncn1CC1CC1 +463432,O=C(c1cnccn1)N1CCCCC1c1nncn1CC1CC1,313.17713,[M+H]+,30.0,val,O=C(c1cnccn1)N1CCCCC1c1nncn1CC1CC1 +463433,O=C(c1cnccn1)N1CCCCC1c1nncn1CC1CC1,313.17713,[M+H]+,60.0,val,O=C(c1cnccn1)N1CCCCC1c1nncn1CC1CC1 +463434,O=C(c1cnccn1)N1CCCCC1c1nncn1CC1CC1,313.17713,[M+H]+,20.0,val,O=C(c1cnccn1)N1CCCCC1c1nncn1CC1CC1 +463435,O=C(c1cnccn1)N1CCCCC1c1nncn1CC1CC1,313.17713,[M+H]+,45.0,val,O=C(c1cnccn1)N1CCCCC1c1nncn1CC1CC1 +463436,O=C(c1cnccn1)N1CCCCC1c1nncn1CC1CC1,313.17713,[M+H]+,20.0,val,O=C(c1cnccn1)N1CCCCC1c1nncn1CC1CC1 +463437,O=C(c1cnccn1)N1CCCCC1c1nncn1CC1CC1,313.17713,[M+H]+,30.0,val,O=C(c1cnccn1)N1CCCCC1c1nncn1CC1CC1 +463438,O=C(c1cnccn1)N1CCCCC1c1nncn1CC1CC1,313.17713,[M+H]+,60.0,val,O=C(c1cnccn1)N1CCCCC1c1nncn1CC1CC1 +463439,O=C(Nc1cnn(-c2ncncc2N2CCCCC2)c1)C1CC1,313.17713,[M+H]+,20.0,val,O=C(Nc1cnn(-c2ncncc2N2CCCCC2)c1)C1CC1 +463440,O=C(Nc1cnn(-c2ncncc2N2CCCCC2)c1)C1CC1,313.17713,[M+H]+,20.0,val,O=C(Nc1cnn(-c2ncncc2N2CCCCC2)c1)C1CC1 +463441,O=C(Nc1cnn(-c2ncncc2N2CCCCC2)c1)C1CC1,313.17713,[M+H]+,45.0,val,O=C(Nc1cnn(-c2ncncc2N2CCCCC2)c1)C1CC1 +463442,O=C(Nc1cnn(-c2ncncc2N2CCCCC2)c1)C1CC1,313.17713,[M+H]+,60.0,val,O=C(Nc1cnn(-c2ncncc2N2CCCCC2)c1)C1CC1 +463443,O=C(Nc1cnn(-c2ncncc2N2CCCCC2)c1)C1CC1,313.17713,[M+H]+,20.0,val,O=C(Nc1cnn(-c2ncncc2N2CCCCC2)c1)C1CC1 +463444,O=C(Nc1cnn(-c2ncncc2N2CCCCC2)c1)C1CC1,313.17713,[M+H]+,45.0,val,O=C(Nc1cnn(-c2ncncc2N2CCCCC2)c1)C1CC1 +463445,O=C(Nc1cnn(-c2ncncc2N2CCCCC2)c1)C1CC1,313.17713,[M+H]+,20.0,val,O=C(Nc1cnn(-c2ncncc2N2CCCCC2)c1)C1CC1 +463446,O=C(Nc1cnn(-c2ncncc2N2CCCCC2)c1)C1CC1,313.17713,[M+H]+,60.0,val,O=C(Nc1cnn(-c2ncncc2N2CCCCC2)c1)C1CC1 +463447,CC(C)n1ccc2c(NC(=O)CCCn3cnnn3)cccc21,313.17713,[M+H]+,20.0,val,CC(C)n1ccc2c(NC(=O)CCCn3cnnn3)cccc21 +463448,CC(C)n1ccc2c(NC(=O)CCCn3cnnn3)cccc21,313.17713,[M+H]+,20.0,val,CC(C)n1ccc2c(NC(=O)CCCn3cnnn3)cccc21 +463449,CC(C)n1ccc2c(NC(=O)CCCn3cnnn3)cccc21,313.17713,[M+H]+,60.0,val,CC(C)n1ccc2c(NC(=O)CCCn3cnnn3)cccc21 +463450,CC(C)n1ccc2c(NC(=O)CCCn3cnnn3)cccc21,313.17713,[M+H]+,15.0,val,CC(C)n1ccc2c(NC(=O)CCCn3cnnn3)cccc21 +463451,CC(C)n1ccc2c(NC(=O)CCCn3cnnn3)cccc21,313.17713,[M+H]+,20.0,val,CC(C)n1ccc2c(NC(=O)CCCn3cnnn3)cccc21 +463452,CN(C(=O)c1ccnn1C)C1CN(c2cc3c(nn2)CCC3)C1,313.17713,[M+H]+,20.0,val,CN(C(=O)c1ccnn1C)C1CN(c2cc3c(nn2)CCC3)C1 +463453,CN(C(=O)c1ccnn1C)C1CN(c2cc3c(nn2)CCC3)C1,313.17713,[M+H]+,20.0,val,CN(C(=O)c1ccnn1C)C1CN(c2cc3c(nn2)CCC3)C1 +463454,CN(C(=O)c1ccnn1C)C1CN(c2cc3c(nn2)CCC3)C1,313.17713,[M+H]+,45.0,val,CN(C(=O)c1ccnn1C)C1CN(c2cc3c(nn2)CCC3)C1 +463455,CN(C(=O)c1ccnn1C)C1CN(c2cc3c(nn2)CCC3)C1,313.17713,[M+H]+,60.0,val,CN(C(=O)c1ccnn1C)C1CN(c2cc3c(nn2)CCC3)C1 +463456,CN(C(=O)c1ccnn1C)C1CN(c2cc3c(nn2)CCC3)C1,313.17713,[M+H]+,20.0,val,CN(C(=O)c1ccnn1C)C1CN(c2cc3c(nn2)CCC3)C1 +463457,CN(C(=O)c1ccnn1C)C1CN(c2cc3c(nn2)CCC3)C1,313.17713,[M+H]+,45.0,val,CN(C(=O)c1ccnn1C)C1CN(c2cc3c(nn2)CCC3)C1 +463458,CN(C(=O)c1ccnn1C)C1CN(c2cc3c(nn2)CCC3)C1,313.17713,[M+H]+,20.0,val,CN(C(=O)c1ccnn1C)C1CN(c2cc3c(nn2)CCC3)C1 +463459,CN(C(=O)c1ccnn1C)C1CN(c2cc3c(nn2)CCC3)C1,313.17713,[M+H]+,60.0,val,CN(C(=O)c1ccnn1C)C1CN(c2cc3c(nn2)CCC3)C1 +463460,Cc1cc(N(C)C)nc(N2CCN(c3ccc(Cl)cn3)CC2)n1,333.1589,[M+H]+,20.0,val,Cc1cc(N(C)C)nc(N2CCN(c3ccc(Cl)cn3)CC2)n1 +463461,Cc1cc(N(C)C)nc(N2CCN(c3ccc(Cl)cn3)CC2)n1,333.1589,[M+H]+,20.0,val,Cc1cc(N(C)C)nc(N2CCN(c3ccc(Cl)cn3)CC2)n1 +463462,Cc1cc(N(C)C)nc(N2CCN(c3ccc(Cl)cn3)CC2)n1,333.1589,[M+H]+,45.0,val,Cc1cc(N(C)C)nc(N2CCN(c3ccc(Cl)cn3)CC2)n1 +463463,Cc1cc(N(C)C)nc(N2CCN(c3ccc(Cl)cn3)CC2)n1,333.1589,[M+H]+,60.0,val,Cc1cc(N(C)C)nc(N2CCN(c3ccc(Cl)cn3)CC2)n1 +463464,Cc1cc(N(C)C)nc(N2CCN(c3ccc(Cl)cn3)CC2)n1,333.1589,[M+H]+,20.0,val,Cc1cc(N(C)C)nc(N2CCN(c3ccc(Cl)cn3)CC2)n1 +463465,Cc1cc(N(C)C)nc(N2CCN(c3ccc(Cl)cn3)CC2)n1,333.1589,[M+H]+,60.0,val,Cc1cc(N(C)C)nc(N2CCN(c3ccc(Cl)cn3)CC2)n1 +463466,Cc1cc(N(C)C)nc(N2CCN(c3ccc(Cl)cn3)CC2)n1,333.1589,[M+H]+,45.0,val,Cc1cc(N(C)C)nc(N2CCN(c3ccc(Cl)cn3)CC2)n1 +463467,Cc1cc(N(C)C)nc(N2CCN(c3ccc(Cl)cn3)CC2)n1,333.1589,[M+H]+,20.0,val,Cc1cc(N(C)C)nc(N2CCN(c3ccc(Cl)cn3)CC2)n1 +463468,Cc1cc(N(C)C)nc(N2CCN(c3ccc(Cl)cn3)CC2)n1,333.1589,[M+H]+,20.0,val,Cc1cc(N(C)C)nc(N2CCN(c3ccc(Cl)cn3)CC2)n1 +463469,Cc1cc(N(C)C)nc(N2CCN(c3ccc(Cl)cn3)CC2)n1,333.1589,[M+H]+,20.0,val,Cc1cc(N(C)C)nc(N2CCN(c3ccc(Cl)cn3)CC2)n1 +463470,Cc1cc(N(C)C)nc(N2CCN(c3ccc(Cl)cn3)CC2)n1,333.1589,[M+H]+,45.0,val,Cc1cc(N(C)C)nc(N2CCN(c3ccc(Cl)cn3)CC2)n1 +463471,Cc1cc(N(C)C)nc(N2CCN(c3ccc(Cl)cn3)CC2)n1,333.1589,[M+H]+,60.0,val,Cc1cc(N(C)C)nc(N2CCN(c3ccc(Cl)cn3)CC2)n1 +463472,Cc1cc(N(C)C)nc(N2CCN(c3ccc(Cl)cn3)CC2)n1,333.1589,[M+H]+,20.0,val,Cc1cc(N(C)C)nc(N2CCN(c3ccc(Cl)cn3)CC2)n1 +463473,Cc1cc(N(C)C)nc(N2CCN(c3ccc(Cl)cn3)CC2)n1,333.1589,[M+H]+,60.0,val,Cc1cc(N(C)C)nc(N2CCN(c3ccc(Cl)cn3)CC2)n1 +463474,Cc1cc(N(C)C)nc(N2CCN(c3ccc(Cl)cn3)CC2)n1,333.1589,[M+H]+,45.0,val,Cc1cc(N(C)C)nc(N2CCN(c3ccc(Cl)cn3)CC2)n1 +463475,Cc1cc(N(C)C)nc(N2CCN(c3ccc(Cl)cn3)CC2)n1,333.1589,[M+H]+,20.0,val,Cc1cc(N(C)C)nc(N2CCN(c3ccc(Cl)cn3)CC2)n1 +463476,Cc1cc(N(C)C)nc(N2CCN(c3ccc(Cl)cn3)CC2)n1,333.1589,[M+H]+,20.0,val,Cc1cc(N(C)C)nc(N2CCN(c3ccc(Cl)cn3)CC2)n1 +463477,Cc1cc(N(C)C)nc(N2CCN(c3ccc(Cl)cn3)CC2)n1,333.1589,[M+H]+,20.0,val,Cc1cc(N(C)C)nc(N2CCN(c3ccc(Cl)cn3)CC2)n1 +463478,Cc1cc(N(C)C)nc(N2CCN(c3ccc(Cl)cn3)CC2)n1,333.1589,[M+H]+,45.0,val,Cc1cc(N(C)C)nc(N2CCN(c3ccc(Cl)cn3)CC2)n1 +463479,Cc1cc(N(C)C)nc(N2CCN(c3ccc(Cl)cn3)CC2)n1,333.1589,[M+H]+,60.0,val,Cc1cc(N(C)C)nc(N2CCN(c3ccc(Cl)cn3)CC2)n1 +463480,Cc1cc(N(C)C)nc(N2CCN(c3ccc(Cl)cn3)CC2)n1,333.1589,[M+H]+,20.0,val,Cc1cc(N(C)C)nc(N2CCN(c3ccc(Cl)cn3)CC2)n1 +463481,Cc1cc(N(C)C)nc(N2CCN(c3ccc(Cl)cn3)CC2)n1,333.1589,[M+H]+,45.0,val,Cc1cc(N(C)C)nc(N2CCN(c3ccc(Cl)cn3)CC2)n1 +463482,Cc1cc(N(C)C)nc(N2CCN(c3ccc(Cl)cn3)CC2)n1,333.1589,[M+H]+,60.0,val,Cc1cc(N(C)C)nc(N2CCN(c3ccc(Cl)cn3)CC2)n1 +463483,Cc1cc(N(C)C)nc(N2CCN(c3ccc(Cl)cn3)CC2)n1,333.1589,[M+H]+,20.0,val,Cc1cc(N(C)C)nc(N2CCN(c3ccc(Cl)cn3)CC2)n1 +463484,CSc1nc(C)cc(N2CCC(N(C)c3ncc(Cl)cn3)CC2)n1,365.13097,[M+H]+,20.0,val,CSc1nc(C)cc(N2CCC(N(C)c3ncc(Cl)cn3)CC2)n1 +463485,CSc1nc(C)cc(N2CCC(N(C)c3ncc(Cl)cn3)CC2)n1,365.13097,[M+H]+,20.0,val,CSc1nc(C)cc(N2CCC(N(C)c3ncc(Cl)cn3)CC2)n1 +463486,CSc1nc(C)cc(N2CCC(N(C)c3ncc(Cl)cn3)CC2)n1,365.13097,[M+H]+,30.0,val,CSc1nc(C)cc(N2CCC(N(C)c3ncc(Cl)cn3)CC2)n1 +463487,CSc1nc(C)cc(N2CCC(N(C)c3ncc(Cl)cn3)CC2)n1,365.13097,[M+H]+,60.0,val,CSc1nc(C)cc(N2CCC(N(C)c3ncc(Cl)cn3)CC2)n1 +463488,CSc1nc(C)cc(N2CCC(N(C)c3ncc(Cl)cn3)CC2)n1,365.13097,[M+H]+,20.0,val,CSc1nc(C)cc(N2CCC(N(C)c3ncc(Cl)cn3)CC2)n1 +463489,CSc1nc(C)cc(N2CCC(N(C)c3ncc(Cl)cn3)CC2)n1,365.13097,[M+H]+,45.0,val,CSc1nc(C)cc(N2CCC(N(C)c3ncc(Cl)cn3)CC2)n1 +463490,CSc1nc(C)cc(N2CCC(N(C)c3ncc(Cl)cn3)CC2)n1,365.13097,[M+H]+,60.0,val,CSc1nc(C)cc(N2CCC(N(C)c3ncc(Cl)cn3)CC2)n1 +463491,CSc1nc(C)cc(N2CCC(N(C)c3ncc(Cl)cn3)CC2)n1,365.13097,[M+H]+,20.0,val,CSc1nc(C)cc(N2CCC(N(C)c3ncc(Cl)cn3)CC2)n1 +463492,O=C(Nc1c(F)ccc(F)c1)N1CCCC(N2CCCC2)C1,310.17255,[M+H]+,20.0,val,O=C(Nc1cc(F)ccc1F)N1CCCC(N2CCCC2)C1 +463493,O=C(Nc1c(F)ccc(F)c1)N1CCCC(N2CCCC2)C1,310.17255,[M+H]+,20.0,val,O=C(Nc1cc(F)ccc1F)N1CCCC(N2CCCC2)C1 +463494,O=C(Nc1c(F)ccc(F)c1)N1CCCC(N2CCCC2)C1,310.17255,[M+H]+,60.0,val,O=C(Nc1cc(F)ccc1F)N1CCCC(N2CCCC2)C1 +463495,O=C(Nc1c(F)ccc(F)c1)N1CCCC(N2CCCC2)C1,310.17255,[M+H]+,30.0,val,O=C(Nc1cc(F)ccc1F)N1CCCC(N2CCCC2)C1 +463496,O=C(Nc1c(F)ccc(F)c1)N1CCCC(N2CCCC2)C1,310.17255,[M+H]+,20.0,val,O=C(Nc1cc(F)ccc1F)N1CCCC(N2CCCC2)C1 +463497,O=C(Nc1c(F)ccc(F)c1)N1CCCC(N2CCCC2)C1,310.17255,[M+H]+,60.0,val,O=C(Nc1cc(F)ccc1F)N1CCCC(N2CCCC2)C1 +463498,O=C(Nc1c(F)ccc(F)c1)N1CCCC(N2CCCC2)C1,310.17255,[M+H]+,30.0,val,O=C(Nc1cc(F)ccc1F)N1CCCC(N2CCCC2)C1 +463499,O=C(Nc1c(F)ccc(F)c1)N1CCCC(N2CCCC2)C1,310.17255,[M+H]+,20.0,val,O=C(Nc1cc(F)ccc1F)N1CCCC(N2CCCC2)C1 +463500,CN(C(=O)C1CCC(F)(F)CC1)C1CN(c2ccccn2)C1,310.17255,[M+H]+,20.0,val,CN(C(=O)C1CCC(F)(F)CC1)C1CN(c2ccccn2)C1 +463501,CN(C(=O)C1CCC(F)(F)CC1)C1CN(c2ccccn2)C1,310.17255,[M+H]+,20.0,val,CN(C(=O)C1CCC(F)(F)CC1)C1CN(c2ccccn2)C1 +463502,CN(C(=O)C1CCC(F)(F)CC1)C1CN(c2ccccn2)C1,310.17255,[M+H]+,45.0,val,CN(C(=O)C1CCC(F)(F)CC1)C1CN(c2ccccn2)C1 +463503,CN(C(=O)C1CCC(F)(F)CC1)C1CN(c2ccccn2)C1,310.17255,[M+H]+,60.0,val,CN(C(=O)C1CCC(F)(F)CC1)C1CN(c2ccccn2)C1 +463504,CN(C(=O)C1CCC(F)(F)CC1)C1CN(c2ccccn2)C1,310.17255,[M+H]+,20.0,val,CN(C(=O)C1CCC(F)(F)CC1)C1CN(c2ccccn2)C1 +463505,CN(C(=O)C1CCC(F)(F)CC1)C1CN(c2ccccn2)C1,310.17255,[M+H]+,60.0,val,CN(C(=O)C1CCC(F)(F)CC1)C1CN(c2ccccn2)C1 +463506,CN(C(=O)C1CCC(F)(F)CC1)C1CN(c2ccccn2)C1,310.17255,[M+H]+,45.0,val,CN(C(=O)C1CCC(F)(F)CC1)C1CN(c2ccccn2)C1 +463507,CN(C(=O)C1CCC(F)(F)CC1)C1CN(c2ccccn2)C1,310.17255,[M+H]+,20.0,val,CN(C(=O)C1CCC(F)(F)CC1)C1CN(c2ccccn2)C1 +463508,CC1(C)CCCNC1C(=O)NCc1ccccc1OC(F)(F)F,331.16279,[M+H]+,20.0,val,CC1(C)CCCNC1C(=O)NCc1ccccc1OC(F)(F)F +463509,CC1(C)CCCNC1C(=O)NCc1ccccc1OC(F)(F)F,331.16279,[M+H]+,20.0,val,CC1(C)CCCNC1C(=O)NCc1ccccc1OC(F)(F)F +463510,CC1(C)CCCNC1C(=O)NCc1ccccc1OC(F)(F)F,331.16279,[M+H]+,60.0,val,CC1(C)CCCNC1C(=O)NCc1ccccc1OC(F)(F)F +463511,CC1(C)CCCNC1C(=O)NCc1ccccc1OC(F)(F)F,331.16279,[M+H]+,30.0,val,CC1(C)CCCNC1C(=O)NCc1ccccc1OC(F)(F)F +463512,CC1(C)CCCNC1C(=O)NCc1ccccc1OC(F)(F)F,331.16279,[M+H]+,20.0,val,CC1(C)CCCNC1C(=O)NCc1ccccc1OC(F)(F)F +463513,CC1(C)CCCNC1C(=O)NCc1ccccc1OC(F)(F)F,331.16279,[M+H]+,60.0,val,CC1(C)CCCNC1C(=O)NCc1ccccc1OC(F)(F)F +463514,CC1(C)CCCNC1C(=O)NCc1ccccc1OC(F)(F)F,331.16279,[M+H]+,20.0,val,CC1(C)CCCNC1C(=O)NCc1ccccc1OC(F)(F)F +463515,CC(C)CC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1,329.14824,[M-H]-,20.0,val,CC(C)CC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 +463516,CC(C)CC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1,329.14824,[M-H]-,20.0,val,CC(C)CC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 +463517,CC(C)CC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1,329.14824,[M-H]-,60.0,val,CC(C)CC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 +463518,CC(C)CC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1,329.14824,[M-H]-,30.0,val,CC(C)CC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 +463519,CC(C)CC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1,329.14824,[M-H]-,20.0,val,CC(C)CC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 +463520,CC(C)CC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1,331.16279,[M+H]+,20.0,val,CC(C)CC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 +463521,CC(C)CC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1,331.16279,[M+H]+,20.0,val,CC(C)CC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 +463522,CC(C)CC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1,331.16279,[M+H]+,60.0,val,CC(C)CC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 +463523,CC(C)CC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1,331.16279,[M+H]+,30.0,val,CC(C)CC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 +463524,CC(C)CC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1,331.16279,[M+H]+,20.0,val,CC(C)CC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 +463525,CC(C)CC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1,331.16279,[M+H]+,30.0,val,CC(C)CC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 +463526,CC(C)CC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1,331.16279,[M+H]+,20.0,val,CC(C)CC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 +463527,CC(C)CC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1,331.16279,[M+H]+,60.0,val,CC(C)CC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 +463528,Cc1cccnc1OCC1CCN(C(=O)CCC(F)(F)F)CC1,331.16279,[M+H]+,20.0,val,Cc1cccnc1OCC1CCN(C(=O)CCC(F)(F)F)CC1 +463529,Cc1cccnc1OCC1CCN(C(=O)CCC(F)(F)F)CC1,331.16279,[M+H]+,20.0,val,Cc1cccnc1OCC1CCN(C(=O)CCC(F)(F)F)CC1 +463530,Cc1cccnc1OCC1CCN(C(=O)CCC(F)(F)F)CC1,331.16279,[M+H]+,60.0,val,Cc1cccnc1OCC1CCN(C(=O)CCC(F)(F)F)CC1 +463531,Cc1cccnc1OCC1CCN(C(=O)CCC(F)(F)F)CC1,331.16279,[M+H]+,15.0,val,Cc1cccnc1OCC1CCN(C(=O)CCC(F)(F)F)CC1 +463532,Cc1cccnc1OCC1CCN(C(=O)CCC(F)(F)F)CC1,331.16279,[M+H]+,20.0,val,Cc1cccnc1OCC1CCN(C(=O)CCC(F)(F)F)CC1 +463533,Cc1cccnc1OCC1CCN(C(=O)CCC(F)(F)F)CC1,331.16279,[M+H]+,60.0,val,Cc1cccnc1OCC1CCN(C(=O)CCC(F)(F)F)CC1 +463534,Cc1cccnc1OCC1CCN(C(=O)CCC(F)(F)F)CC1,331.16279,[M+H]+,20.0,val,Cc1cccnc1OCC1CCN(C(=O)CCC(F)(F)F)CC1 +463535,Cc1cccnc1OCC1CCN(C(=O)CCC(F)(F)F)CC1,331.16279,[M+H]+,15.0,val,Cc1cccnc1OCC1CCN(C(=O)CCC(F)(F)F)CC1 +463536,CCOc1ccc(NC(=O)CN2CCC(C(F)(F)F)CC2)cc1,331.16279,[M+H]+,20.0,val,CCOc1ccc(NC(=O)CN2CCC(C(F)(F)F)CC2)cc1 +463537,CCOc1ccc(NC(=O)CN2CCC(C(F)(F)F)CC2)cc1,331.16279,[M+H]+,20.0,val,CCOc1ccc(NC(=O)CN2CCC(C(F)(F)F)CC2)cc1 +463538,CCOc1ccc(NC(=O)CN2CCC(C(F)(F)F)CC2)cc1,331.16279,[M+H]+,30.0,val,CCOc1ccc(NC(=O)CN2CCC(C(F)(F)F)CC2)cc1 +463539,CCOc1ccc(NC(=O)CN2CCC(C(F)(F)F)CC2)cc1,331.16279,[M+H]+,60.0,val,CCOc1ccc(NC(=O)CN2CCC(C(F)(F)F)CC2)cc1 +463540,CCOc1ccc(NC(=O)CN2CCC(C(F)(F)F)CC2)cc1,331.16279,[M+H]+,20.0,val,CCOc1ccc(NC(=O)CN2CCC(C(F)(F)F)CC2)cc1 +463541,CCOc1ccc(NC(=O)CN2CCC(C(F)(F)F)CC2)cc1,331.16279,[M+H]+,45.0,val,CCOc1ccc(NC(=O)CN2CCC(C(F)(F)F)CC2)cc1 +463542,CCOc1ccc(NC(=O)CN2CCC(C(F)(F)F)CC2)cc1,331.16279,[M+H]+,60.0,val,CCOc1ccc(NC(=O)CN2CCC(C(F)(F)F)CC2)cc1 +463543,CCOc1ccc(NC(=O)CN2CCC(C(F)(F)F)CC2)cc1,331.16279,[M+H]+,30.0,val,CCOc1ccc(NC(=O)CN2CCC(C(F)(F)F)CC2)cc1 +463544,CCOc1ccc(NC(=O)CN2CCC(C(F)(F)F)CC2)cc1,331.16279,[M+H]+,20.0,val,CCOc1ccc(NC(=O)CN2CCC(C(F)(F)F)CC2)cc1 +463545,CCS(=O)(=O)N1CCC(NC(=O)NCc2c(C(F)(F)F)cc(F)cc2)CC1,446.09338,[M+Cl]-,30.0,val,CCS(=O)(=O)N1CCC(NC(=O)NCc2ccc(F)cc2C(F)(F)F)CC1 +463546,CCS(=O)(=O)N1CCC(NC(=O)NCc2c(C(F)(F)F)cc(F)cc2)CC1,446.09338,[M+Cl]-,20.0,val,CCS(=O)(=O)N1CCC(NC(=O)NCc2ccc(F)cc2C(F)(F)F)CC1 +463547,CCS(=O)(=O)N1CCC(NC(=O)NCc2c(C(F)(F)F)cc(F)cc2)CC1,456.12218,[M+FA]-,20.0,val,CCS(=O)(=O)N1CCC(NC(=O)NCc2ccc(F)cc2C(F)(F)F)CC1 +463548,CCS(=O)(=O)N1CCC(NC(=O)NCc2c(C(F)(F)F)cc(F)cc2)CC1,456.12218,[M+FA]-,20.0,val,CCS(=O)(=O)N1CCC(NC(=O)NCc2ccc(F)cc2C(F)(F)F)CC1 +463549,CCS(=O)(=O)N1CCC(NC(=O)NCc2c(C(F)(F)F)cc(F)cc2)CC1,456.12218,[M+FA]-,60.0,val,CCS(=O)(=O)N1CCC(NC(=O)NCc2ccc(F)cc2C(F)(F)F)CC1 +463550,CCS(=O)(=O)N1CCC(NC(=O)NCc2c(C(F)(F)F)cc(F)cc2)CC1,456.12218,[M+FA]-,30.0,val,CCS(=O)(=O)N1CCC(NC(=O)NCc2ccc(F)cc2C(F)(F)F)CC1 +463551,CCS(=O)(=O)N1CCC(NC(=O)NCc2c(C(F)(F)F)cc(F)cc2)CC1,456.12218,[M+FA]-,20.0,val,CCS(=O)(=O)N1CCC(NC(=O)NCc2ccc(F)cc2C(F)(F)F)CC1 +463552,CCS(=O)(=O)N1CCC(NC(=O)NCc2c(C(F)(F)F)cc(F)cc2)CC1,456.12218,[M+FA]-,60.0,val,CCS(=O)(=O)N1CCC(NC(=O)NCc2ccc(F)cc2C(F)(F)F)CC1 +463553,CCS(=O)(=O)N1CCC(NC(=O)NCc2c(C(F)(F)F)cc(F)cc2)CC1,456.12218,[M+FA]-,30.0,val,CCS(=O)(=O)N1CCC(NC(=O)NCc2ccc(F)cc2C(F)(F)F)CC1 +463554,CCS(=O)(=O)N1CCC(NC(=O)NCc2c(C(F)(F)F)cc(F)cc2)CC1,456.12218,[M+FA]-,20.0,val,CCS(=O)(=O)N1CCC(NC(=O)NCc2ccc(F)cc2C(F)(F)F)CC1 +463555,CCS(=O)(=O)N1CCC(NC(=O)NCc2c(C(F)(F)F)cc(F)cc2)CC1,412.13125,[M+H]+,20.0,val,CCS(=O)(=O)N1CCC(NC(=O)NCc2ccc(F)cc2C(F)(F)F)CC1 +463556,CCS(=O)(=O)N1CCC(NC(=O)NCc2c(C(F)(F)F)cc(F)cc2)CC1,412.13125,[M+H]+,20.0,val,CCS(=O)(=O)N1CCC(NC(=O)NCc2ccc(F)cc2C(F)(F)F)CC1 +463557,CCS(=O)(=O)N1CCC(NC(=O)NCc2c(C(F)(F)F)cc(F)cc2)CC1,412.13125,[M+H]+,60.0,val,CCS(=O)(=O)N1CCC(NC(=O)NCc2ccc(F)cc2C(F)(F)F)CC1 +463558,CCS(=O)(=O)N1CCC(NC(=O)NCc2c(C(F)(F)F)cc(F)cc2)CC1,412.13125,[M+H]+,15.0,val,CCS(=O)(=O)N1CCC(NC(=O)NCc2ccc(F)cc2C(F)(F)F)CC1 +463559,CCS(=O)(=O)N1CCC(NC(=O)NCc2c(C(F)(F)F)cc(F)cc2)CC1,412.13125,[M+H]+,20.0,val,CCS(=O)(=O)N1CCC(NC(=O)NCc2ccc(F)cc2C(F)(F)F)CC1 +463560,CCS(=O)(=O)N1CCC(NC(=O)NCc2c(C(F)(F)F)cc(F)cc2)CC1,412.13125,[M+H]+,60.0,val,CCS(=O)(=O)N1CCC(NC(=O)NCc2ccc(F)cc2C(F)(F)F)CC1 +463561,CCS(=O)(=O)N1CCC(NC(=O)NCc2c(C(F)(F)F)cc(F)cc2)CC1,412.13125,[M+H]+,15.0,val,CCS(=O)(=O)N1CCC(NC(=O)NCc2ccc(F)cc2C(F)(F)F)CC1 +463562,CCS(=O)(=O)N1CCC(NC(=O)NCc2c(C(F)(F)F)cc(F)cc2)CC1,412.13125,[M+H]+,20.0,val,CCS(=O)(=O)N1CCC(NC(=O)NCc2ccc(F)cc2C(F)(F)F)CC1 +463563,CC(C)c1nc(N2CCN(C(=O)Cn3cccn3)CC2)[nH]c(=O)c1F,347.16373,[M-H]-,20.0,val,CC(C)c1nc(N2CCN(C(=O)Cn3cccn3)CC2)[nH]c(=O)c1F +463564,CC(C)c1nc(N2CCN(C(=O)Cn3cccn3)CC2)[nH]c(=O)c1F,347.16373,[M-H]-,20.0,val,CC(C)c1nc(N2CCN(C(=O)Cn3cccn3)CC2)[nH]c(=O)c1F +463565,CC(C)c1nc(N2CCN(C(=O)Cn3cccn3)CC2)[nH]c(=O)c1F,347.16373,[M-H]-,45.0,val,CC(C)c1nc(N2CCN(C(=O)Cn3cccn3)CC2)[nH]c(=O)c1F +463566,CC(C)c1nc(N2CCN(C(=O)Cn3cccn3)CC2)[nH]c(=O)c1F,347.16373,[M-H]-,60.0,val,CC(C)c1nc(N2CCN(C(=O)Cn3cccn3)CC2)[nH]c(=O)c1F +463567,CC(C)c1nc(N2CCN(C(=O)Cn3cccn3)CC2)[nH]c(=O)c1F,347.16373,[M-H]-,20.0,val,CC(C)c1nc(N2CCN(C(=O)Cn3cccn3)CC2)[nH]c(=O)c1F +463568,CC(C)c1nc(N2CCN(C(=O)Cn3cccn3)CC2)[nH]c(=O)c1F,347.16373,[M-H]-,45.0,val,CC(C)c1nc(N2CCN(C(=O)Cn3cccn3)CC2)[nH]c(=O)c1F +463569,CC(C)c1nc(N2CCN(C(=O)Cn3cccn3)CC2)[nH]c(=O)c1F,347.16373,[M-H]-,20.0,val,CC(C)c1nc(N2CCN(C(=O)Cn3cccn3)CC2)[nH]c(=O)c1F +463570,CC(C)c1nc(N2CCN(C(=O)Cn3cccn3)CC2)[nH]c(=O)c1F,347.16373,[M-H]-,60.0,val,CC(C)c1nc(N2CCN(C(=O)Cn3cccn3)CC2)[nH]c(=O)c1F +463571,CC(C)c1nc(N2CCN(C(=O)c3cn(C)cn3)CC2)[nH]c(=O)c1F,347.16373,[M-H]-,20.0,val,CC(C)c1nc(N2CCN(C(=O)c3cn(C)cn3)CC2)[nH]c(=O)c1F +463572,CC(C)c1nc(N2CCN(C(=O)c3cn(C)cn3)CC2)[nH]c(=O)c1F,347.16373,[M-H]-,20.0,val,CC(C)c1nc(N2CCN(C(=O)c3cn(C)cn3)CC2)[nH]c(=O)c1F +463573,CC(C)c1nc(N2CCN(C(=O)c3cn(C)cn3)CC2)[nH]c(=O)c1F,347.16373,[M-H]-,45.0,val,CC(C)c1nc(N2CCN(C(=O)c3cn(C)cn3)CC2)[nH]c(=O)c1F +463574,CC(C)c1nc(N2CCN(C(=O)c3cn(C)cn3)CC2)[nH]c(=O)c1F,347.16373,[M-H]-,60.0,val,CC(C)c1nc(N2CCN(C(=O)c3cn(C)cn3)CC2)[nH]c(=O)c1F +463575,CC(C)c1nc(N2CCN(C(=O)c3cn(C)cn3)CC2)[nH]c(=O)c1F,347.16373,[M-H]-,20.0,val,CC(C)c1nc(N2CCN(C(=O)c3cn(C)cn3)CC2)[nH]c(=O)c1F +463576,CC(C)c1nc(N2CCN(C(=O)c3cn(C)cn3)CC2)[nH]c(=O)c1F,347.16373,[M-H]-,45.0,val,CC(C)c1nc(N2CCN(C(=O)c3cn(C)cn3)CC2)[nH]c(=O)c1F +463577,CC(C)c1nc(N2CCN(C(=O)c3cn(C)cn3)CC2)[nH]c(=O)c1F,347.16373,[M-H]-,20.0,val,CC(C)c1nc(N2CCN(C(=O)c3cn(C)cn3)CC2)[nH]c(=O)c1F +463578,CC(C)c1nc(N2CCN(C(=O)c3cn(C)cn3)CC2)[nH]c(=O)c1F,347.16373,[M-H]-,60.0,val,CC(C)c1nc(N2CCN(C(=O)c3cn(C)cn3)CC2)[nH]c(=O)c1F +463579,CC(C)c1nc(N2CCN(C(=O)Cn3cccn3)CC2)[nH]c(=O)c1F,349.17828,[M+H]+,20.0,val,CC(C)c1nc(N2CCN(C(=O)Cn3cccn3)CC2)[nH]c(=O)c1F +463580,CC(C)c1nc(N2CCN(C(=O)Cn3cccn3)CC2)[nH]c(=O)c1F,349.17828,[M+H]+,20.0,val,CC(C)c1nc(N2CCN(C(=O)Cn3cccn3)CC2)[nH]c(=O)c1F +463581,CC(C)c1nc(N2CCN(C(=O)Cn3cccn3)CC2)[nH]c(=O)c1F,349.17828,[M+H]+,45.0,val,CC(C)c1nc(N2CCN(C(=O)Cn3cccn3)CC2)[nH]c(=O)c1F +463582,CC(C)c1nc(N2CCN(C(=O)Cn3cccn3)CC2)[nH]c(=O)c1F,349.17828,[M+H]+,60.0,val,CC(C)c1nc(N2CCN(C(=O)Cn3cccn3)CC2)[nH]c(=O)c1F +463583,CC(C)c1nc(N2CCN(C(=O)Cn3cccn3)CC2)[nH]c(=O)c1F,349.17828,[M+H]+,20.0,val,CC(C)c1nc(N2CCN(C(=O)Cn3cccn3)CC2)[nH]c(=O)c1F +463584,CC(C)c1nc(N2CCN(C(=O)Cn3cccn3)CC2)[nH]c(=O)c1F,349.17828,[M+H]+,45.0,val,CC(C)c1nc(N2CCN(C(=O)Cn3cccn3)CC2)[nH]c(=O)c1F +463585,CC(C)c1nc(N2CCN(C(=O)Cn3cccn3)CC2)[nH]c(=O)c1F,349.17828,[M+H]+,60.0,val,CC(C)c1nc(N2CCN(C(=O)Cn3cccn3)CC2)[nH]c(=O)c1F +463586,CC(C)c1nc(N2CCN(C(=O)Cn3cccn3)CC2)[nH]c(=O)c1F,349.17828,[M+H]+,20.0,val,CC(C)c1nc(N2CCN(C(=O)Cn3cccn3)CC2)[nH]c(=O)c1F +463587,CC(C)c1nc(N2CCN(C(=O)c3cn(C)cn3)CC2)[nH]c(=O)c1F,349.17828,[M+H]+,20.0,val,CC(C)c1nc(N2CCN(C(=O)c3cn(C)cn3)CC2)[nH]c(=O)c1F +463588,CC(C)c1nc(N2CCN(C(=O)c3cn(C)cn3)CC2)[nH]c(=O)c1F,349.17828,[M+H]+,20.0,val,CC(C)c1nc(N2CCN(C(=O)c3cn(C)cn3)CC2)[nH]c(=O)c1F +463589,CC(C)c1nc(N2CCN(C(=O)c3cn(C)cn3)CC2)[nH]c(=O)c1F,349.17828,[M+H]+,45.0,val,CC(C)c1nc(N2CCN(C(=O)c3cn(C)cn3)CC2)[nH]c(=O)c1F +463590,CC(C)c1nc(N2CCN(C(=O)c3cn(C)cn3)CC2)[nH]c(=O)c1F,349.17828,[M+H]+,60.0,val,CC(C)c1nc(N2CCN(C(=O)c3cn(C)cn3)CC2)[nH]c(=O)c1F +463591,CC(C)c1nc(N2CCN(C(=O)c3cn(C)cn3)CC2)[nH]c(=O)c1F,349.17828,[M+H]+,20.0,val,CC(C)c1nc(N2CCN(C(=O)c3cn(C)cn3)CC2)[nH]c(=O)c1F +463592,CC(C)c1nc(N2CCN(C(=O)c3cn(C)cn3)CC2)[nH]c(=O)c1F,349.17828,[M+H]+,60.0,val,CC(C)c1nc(N2CCN(C(=O)c3cn(C)cn3)CC2)[nH]c(=O)c1F +463593,CC(C)c1nc(N2CCN(C(=O)c3cn(C)cn3)CC2)[nH]c(=O)c1F,349.17828,[M+H]+,45.0,val,CC(C)c1nc(N2CCN(C(=O)c3cn(C)cn3)CC2)[nH]c(=O)c1F +463594,CC(C)c1nc(N2CCN(C(=O)c3cn(C)cn3)CC2)[nH]c(=O)c1F,349.17828,[M+H]+,20.0,val,CC(C)c1nc(N2CCN(C(=O)c3cn(C)cn3)CC2)[nH]c(=O)c1F +463595,CCC(CC)c1nnc(NC(=O)CS(=O)(=O)Cc2ccccc2)s1,366.09516,[M-H]-,20.0,val,CCC(CC)c1nnc(NC(=O)CS(=O)(=O)Cc2ccccc2)s1 +463596,CCC(CC)c1nnc(NC(=O)CS(=O)(=O)Cc2ccccc2)s1,366.09516,[M-H]-,20.0,val,CCC(CC)c1nnc(NC(=O)CS(=O)(=O)Cc2ccccc2)s1 +463597,CCC(CC)c1nnc(NC(=O)CS(=O)(=O)Cc2ccccc2)s1,366.09516,[M-H]-,60.0,val,CCC(CC)c1nnc(NC(=O)CS(=O)(=O)Cc2ccccc2)s1 +463598,CCC(CC)c1nnc(NC(=O)CS(=O)(=O)Cc2ccccc2)s1,366.09516,[M-H]-,30.0,val,CCC(CC)c1nnc(NC(=O)CS(=O)(=O)Cc2ccccc2)s1 +463599,CCC(CC)c1nnc(NC(=O)CS(=O)(=O)Cc2ccccc2)s1,366.09516,[M-H]-,20.0,val,CCC(CC)c1nnc(NC(=O)CS(=O)(=O)Cc2ccccc2)s1 +463600,CCC(CC)c1nnc(NC(=O)CS(=O)(=O)Cc2ccccc2)s1,366.09516,[M-H]-,60.0,val,CCC(CC)c1nnc(NC(=O)CS(=O)(=O)Cc2ccccc2)s1 +463601,CCC(CC)c1nnc(NC(=O)CS(=O)(=O)Cc2ccccc2)s1,366.09516,[M-H]-,30.0,val,CCC(CC)c1nnc(NC(=O)CS(=O)(=O)Cc2ccccc2)s1 +463602,CCC(CC)c1nnc(NC(=O)CS(=O)(=O)Cc2ccccc2)s1,366.09516,[M-H]-,20.0,val,CCC(CC)c1nnc(NC(=O)CS(=O)(=O)Cc2ccccc2)s1 +463603,Cc1cc(C)c2sc(NC(=O)C3CCCCN3S(C)(=O)=O)nc2c1,366.09516,[M-H]-,20.0,val,Cc1cc(C)c2sc(NC(=O)C3CCCCN3S(C)(=O)=O)nc2c1 +463604,Cc1cc(C)c2sc(NC(=O)C3CCCCN3S(C)(=O)=O)nc2c1,366.09516,[M-H]-,20.0,val,Cc1cc(C)c2sc(NC(=O)C3CCCCN3S(C)(=O)=O)nc2c1 +463605,Cc1cc(C)c2sc(NC(=O)C3CCCCN3S(C)(=O)=O)nc2c1,366.09516,[M-H]-,60.0,val,Cc1cc(C)c2sc(NC(=O)C3CCCCN3S(C)(=O)=O)nc2c1 +463606,Cc1cc(C)c2sc(NC(=O)C3CCCCN3S(C)(=O)=O)nc2c1,366.09516,[M-H]-,30.0,val,Cc1cc(C)c2sc(NC(=O)C3CCCCN3S(C)(=O)=O)nc2c1 +463607,Cc1cc(C)c2sc(NC(=O)C3CCCCN3S(C)(=O)=O)nc2c1,366.09516,[M-H]-,20.0,val,Cc1cc(C)c2sc(NC(=O)C3CCCCN3S(C)(=O)=O)nc2c1 +463608,Cc1cc(C)c2sc(NC(=O)C3CCCCN3S(C)(=O)=O)nc2c1,366.09516,[M-H]-,60.0,val,Cc1cc(C)c2sc(NC(=O)C3CCCCN3S(C)(=O)=O)nc2c1 +463609,Cc1cc(C)c2sc(NC(=O)C3CCCCN3S(C)(=O)=O)nc2c1,366.09516,[M-H]-,30.0,val,Cc1cc(C)c2sc(NC(=O)C3CCCCN3S(C)(=O)=O)nc2c1 +463610,Cc1cc(C)c2sc(NC(=O)C3CCCCN3S(C)(=O)=O)nc2c1,366.09516,[M-H]-,20.0,val,Cc1cc(C)c2sc(NC(=O)C3CCCCN3S(C)(=O)=O)nc2c1 +463611,CCC(CC)c1nnc(NC(=O)CS(=O)(=O)Cc2ccccc2)s1,368.10971,[M+H]+,30.0,val,CCC(CC)c1nnc(NC(=O)CS(=O)(=O)Cc2ccccc2)s1 +463612,CCC(CC)c1nnc(NC(=O)CS(=O)(=O)Cc2ccccc2)s1,368.10971,[M+H]+,30.0,val,CCC(CC)c1nnc(NC(=O)CS(=O)(=O)Cc2ccccc2)s1 +463613,CCC(CC)c1nnc(NC(=O)CS(=O)(=O)Cc2ccccc2)s1,368.10971,[M+H]+,20.0,val,CCC(CC)c1nnc(NC(=O)CS(=O)(=O)Cc2ccccc2)s1 +463614,CCC(CC)c1nnc(NC(=O)CS(=O)(=O)Cc2ccccc2)s1,368.10971,[M+H]+,60.0,val,CCC(CC)c1nnc(NC(=O)CS(=O)(=O)Cc2ccccc2)s1 +463615,CCC(CC)c1nnc(NC(=O)CS(=O)(=O)Cc2ccccc2)s1,368.10971,[M+H]+,30.0,val,CCC(CC)c1nnc(NC(=O)CS(=O)(=O)Cc2ccccc2)s1 +463616,Cc1cc(C)c2sc(NC(=O)C3CCCCN3S(C)(=O)=O)nc2c1,368.10971,[M+H]+,20.0,val,Cc1cc(C)c2sc(NC(=O)C3CCCCN3S(C)(=O)=O)nc2c1 +463617,Cc1cc(C)c2sc(NC(=O)C3CCCCN3S(C)(=O)=O)nc2c1,368.10971,[M+H]+,20.0,val,Cc1cc(C)c2sc(NC(=O)C3CCCCN3S(C)(=O)=O)nc2c1 +463618,Cc1cc(C)c2sc(NC(=O)C3CCCCN3S(C)(=O)=O)nc2c1,368.10971,[M+H]+,60.0,val,Cc1cc(C)c2sc(NC(=O)C3CCCCN3S(C)(=O)=O)nc2c1 +463619,Cc1cc(C)c2sc(NC(=O)C3CCCCN3S(C)(=O)=O)nc2c1,368.10971,[M+H]+,30.0,val,Cc1cc(C)c2sc(NC(=O)C3CCCCN3S(C)(=O)=O)nc2c1 +463620,Cc1cc(C)c2sc(NC(=O)C3CCCCN3S(C)(=O)=O)nc2c1,368.10971,[M+H]+,20.0,val,Cc1cc(C)c2sc(NC(=O)C3CCCCN3S(C)(=O)=O)nc2c1 +463621,Cc1cc(C)c2sc(NC(=O)C3CCCCN3S(C)(=O)=O)nc2c1,368.10971,[M+H]+,60.0,val,Cc1cc(C)c2sc(NC(=O)C3CCCCN3S(C)(=O)=O)nc2c1 +463622,Cc1cc(C)c2sc(NC(=O)C3CCCCN3S(C)(=O)=O)nc2c1,368.10971,[M+H]+,30.0,val,Cc1cc(C)c2sc(NC(=O)C3CCCCN3S(C)(=O)=O)nc2c1 +463623,Cc1cc(C)c2sc(NC(=O)C3CCCCN3S(C)(=O)=O)nc2c1,368.10971,[M+H]+,20.0,val,Cc1cc(C)c2sc(NC(=O)C3CCCCN3S(C)(=O)=O)nc2c1 +463624,O=C(CCCSc1nc2sc3c(c2c(=O)[nH]1)CCCC3)NCCO,366.09516,[M-H]-,20.0,val,O=C(CCCSc1nc2sc3c(c2c(=O)[nH]1)CCCC3)NCCO +463625,O=C(CCCSc1nc2sc3c(c2c(=O)[nH]1)CCCC3)NCCO,366.09516,[M-H]-,20.0,val,O=C(CCCSc1nc2sc3c(c2c(=O)[nH]1)CCCC3)NCCO +463626,O=C(CCCSc1nc2sc3c(c2c(=O)[nH]1)CCCC3)NCCO,366.09516,[M-H]-,45.0,val,O=C(CCCSc1nc2sc3c(c2c(=O)[nH]1)CCCC3)NCCO +463627,O=C(CCCSc1nc2sc3c(c2c(=O)[nH]1)CCCC3)NCCO,366.09516,[M-H]-,60.0,val,O=C(CCCSc1nc2sc3c(c2c(=O)[nH]1)CCCC3)NCCO +463628,O=C(CCCSc1nc2sc3c(c2c(=O)[nH]1)CCCC3)NCCO,366.09516,[M-H]-,20.0,val,O=C(CCCSc1nc2sc3c(c2c(=O)[nH]1)CCCC3)NCCO +463629,O=C(CCCSc1nc2sc3c(c2c(=O)[nH]1)CCCC3)NCCO,366.09516,[M-H]-,45.0,val,O=C(CCCSc1nc2sc3c(c2c(=O)[nH]1)CCCC3)NCCO +463630,O=C(CCCSc1nc2sc3c(c2c(=O)[nH]1)CCCC3)NCCO,366.09516,[M-H]-,60.0,val,O=C(CCCSc1nc2sc3c(c2c(=O)[nH]1)CCCC3)NCCO +463631,O=C(CCCSc1nc2sc3c(c2c(=O)[nH]1)CCCC3)NCCO,366.09516,[M-H]-,20.0,val,O=C(CCCSc1nc2sc3c(c2c(=O)[nH]1)CCCC3)NCCO +463632,O=C(CCCSc1nc2sc3c(c2c(=O)[nH]1)CCCC3)NCCO,368.10971,[M+H]+,20.0,val,O=C(CCCSc1nc2sc3c(c2c(=O)[nH]1)CCCC3)NCCO +463633,O=C(CCCSc1nc2sc3c(c2c(=O)[nH]1)CCCC3)NCCO,368.10971,[M+H]+,20.0,val,O=C(CCCSc1nc2sc3c(c2c(=O)[nH]1)CCCC3)NCCO +463634,O=C(CCCSc1nc2sc3c(c2c(=O)[nH]1)CCCC3)NCCO,368.10971,[M+H]+,60.0,val,O=C(CCCSc1nc2sc3c(c2c(=O)[nH]1)CCCC3)NCCO +463635,O=C(CCCSc1nc2sc3c(c2c(=O)[nH]1)CCCC3)NCCO,368.10971,[M+H]+,30.0,val,O=C(CCCSc1nc2sc3c(c2c(=O)[nH]1)CCCC3)NCCO +463636,O=C(CCCSc1nc2sc3c(c2c(=O)[nH]1)CCCC3)NCCO,368.10971,[M+H]+,20.0,val,O=C(CCCSc1nc2sc3c(c2c(=O)[nH]1)CCCC3)NCCO +463637,O=C(CCCSc1nc2sc3c(c2c(=O)[nH]1)CCCC3)NCCO,368.10971,[M+H]+,20.0,val,O=C(CCCSc1nc2sc3c(c2c(=O)[nH]1)CCCC3)NCCO +463638,O=C(CCCSc1nc2sc3c(c2c(=O)[nH]1)CCCC3)NCCO,368.10971,[M+H]+,30.0,val,O=C(CCCSc1nc2sc3c(c2c(=O)[nH]1)CCCC3)NCCO +463639,O=C(CCCSc1nc2sc3c(c2c(=O)[nH]1)CCCC3)NCCO,368.10971,[M+H]+,60.0,val,O=C(CCCSc1nc2sc3c(c2c(=O)[nH]1)CCCC3)NCCO +463640,COc1ccc2sc(N3CCCN(S(=O)(=O)C4CC4)CC3)nc2c1,368.10971,[M+H]+,20.0,val,COc1ccc2sc(N3CCCN(S(=O)(=O)C4CC4)CC3)nc2c1 +463641,COc1ccc2sc(N3CCCN(S(=O)(=O)C4CC4)CC3)nc2c1,368.10971,[M+H]+,20.0,val,COc1ccc2sc(N3CCCN(S(=O)(=O)C4CC4)CC3)nc2c1 +463642,COc1ccc2sc(N3CCCN(S(=O)(=O)C4CC4)CC3)nc2c1,368.10971,[M+H]+,60.0,val,COc1ccc2sc(N3CCCN(S(=O)(=O)C4CC4)CC3)nc2c1 +463643,COc1ccc2sc(N3CCCN(S(=O)(=O)C4CC4)CC3)nc2c1,368.10971,[M+H]+,20.0,val,COc1ccc2sc(N3CCCN(S(=O)(=O)C4CC4)CC3)nc2c1 +463644,COc1ccc2sc(N3CCCN(S(=O)(=O)C4CC4)CC3)nc2c1,368.10971,[M+H]+,60.0,val,COc1ccc2sc(N3CCCN(S(=O)(=O)C4CC4)CC3)nc2c1 +463645,COc1ccc2sc(N3CCCN(S(=O)(=O)C4CC4)CC3)nc2c1,368.10971,[M+H]+,20.0,val,COc1ccc2sc(N3CCCN(S(=O)(=O)C4CC4)CC3)nc2c1 +463646,CC(C)N(C)C(=O)N[C@@H](Cc1c[nH]c2c1cc(O)cc2)C(=O)O,318.14593,[M-H]-,20.0,val,CC(C)N(C)C(=O)N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O +463647,CC(C)N(C)C(=O)N[C@@H](Cc1c[nH]c2c1cc(O)cc2)C(=O)O,318.14593,[M-H]-,20.0,val,CC(C)N(C)C(=O)N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O +463648,CC(C)N(C)C(=O)N[C@@H](Cc1c[nH]c2c1cc(O)cc2)C(=O)O,318.14593,[M-H]-,60.0,val,CC(C)N(C)C(=O)N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O +463649,CC(C)N(C)C(=O)N[C@@H](Cc1c[nH]c2c1cc(O)cc2)C(=O)O,318.14593,[M-H]-,30.0,val,CC(C)N(C)C(=O)N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O +463650,CC(C)N(C)C(=O)N[C@@H](Cc1c[nH]c2c1cc(O)cc2)C(=O)O,318.14593,[M-H]-,20.0,val,CC(C)N(C)C(=O)N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O +463651,CC(C)N(C)C(=O)N[C@@H](Cc1c[nH]c2c1cc(O)cc2)C(=O)O,318.14593,[M-H]-,60.0,val,CC(C)N(C)C(=O)N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O +463652,CC(C)N(C)C(=O)N[C@@H](Cc1c[nH]c2c1cc(O)cc2)C(=O)O,318.14593,[M-H]-,30.0,val,CC(C)N(C)C(=O)N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O +463653,CC(C)N(C)C(=O)N[C@@H](Cc1c[nH]c2c1cc(O)cc2)C(=O)O,318.14593,[M-H]-,20.0,val,CC(C)N(C)C(=O)N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O +463654,COCc1ccc(C(=O)N[C@@H]2CC(Cn3ccnc3)C[C@H]2O)o1,318.14593,[M-H]-,20.0,val,COCc1ccc(C(=O)N[C@@H]2CC(Cn3ccnc3)C[C@H]2O)o1 +463655,COCc1ccc(C(=O)N[C@@H]2CC(Cn3ccnc3)C[C@H]2O)o1,318.14593,[M-H]-,20.0,val,COCc1ccc(C(=O)N[C@@H]2CC(Cn3ccnc3)C[C@H]2O)o1 +463656,COCc1ccc(C(=O)N[C@@H]2CC(Cn3ccnc3)C[C@H]2O)o1,318.14593,[M-H]-,60.0,val,COCc1ccc(C(=O)N[C@@H]2CC(Cn3ccnc3)C[C@H]2O)o1 +463657,COCc1ccc(C(=O)N[C@@H]2CC(Cn3ccnc3)C[C@H]2O)o1,318.14593,[M-H]-,30.0,val,COCc1ccc(C(=O)N[C@@H]2CC(Cn3ccnc3)C[C@H]2O)o1 +463658,COCc1ccc(C(=O)N[C@@H]2CC(Cn3ccnc3)C[C@H]2O)o1,318.14593,[M-H]-,20.0,val,COCc1ccc(C(=O)N[C@@H]2CC(Cn3ccnc3)C[C@H]2O)o1 +463659,COCc1ccc(C(=O)N[C@@H]2CC(Cn3ccnc3)C[C@H]2O)o1,318.14593,[M-H]-,60.0,val,COCc1ccc(C(=O)N[C@@H]2CC(Cn3ccnc3)C[C@H]2O)o1 +463660,COCc1ccc(C(=O)N[C@@H]2CC(Cn3ccnc3)C[C@H]2O)o1,318.14593,[M-H]-,30.0,val,COCc1ccc(C(=O)N[C@@H]2CC(Cn3ccnc3)C[C@H]2O)o1 +463661,COCc1ccc(C(=O)N[C@@H]2CC(Cn3ccnc3)C[C@H]2O)o1,318.14593,[M-H]-,20.0,val,COCc1ccc(C(=O)N[C@@H]2CC(Cn3ccnc3)C[C@H]2O)o1 +463662,COCc1ccc(C(=O)N[C@@H]2CC(Cn3ccnc3)C[C@H]2O)o1,364.15141,[M+FA]-,20.0,val,COCc1ccc(C(=O)N[C@@H]2CC(Cn3ccnc3)C[C@H]2O)o1 +463663,COCc1ccc(C(=O)N[C@@H]2CC(Cn3ccnc3)C[C@H]2O)o1,364.15141,[M+FA]-,20.0,val,COCc1ccc(C(=O)N[C@@H]2CC(Cn3ccnc3)C[C@H]2O)o1 +463664,COCc1ccc(C(=O)N[C@@H]2CC(Cn3ccnc3)C[C@H]2O)o1,364.15141,[M+FA]-,60.0,val,COCc1ccc(C(=O)N[C@@H]2CC(Cn3ccnc3)C[C@H]2O)o1 +463665,COCc1ccc(C(=O)N[C@@H]2CC(Cn3ccnc3)C[C@H]2O)o1,364.15141,[M+FA]-,15.0,val,COCc1ccc(C(=O)N[C@@H]2CC(Cn3ccnc3)C[C@H]2O)o1 +463666,COCc1ccc(C(=O)N[C@@H]2CC(Cn3ccnc3)C[C@H]2O)o1,364.15141,[M+FA]-,20.0,val,COCc1ccc(C(=O)N[C@@H]2CC(Cn3ccnc3)C[C@H]2O)o1 +463667,COCc1c(C(=O)N[C@@H]2CC(Cn3cccn3)C[C@H]2O)occ1,302.14992,[M+H-H2O]+,20.0,val,COCc1ccoc1C(=O)N[C@@H]1CC(Cn2cccn2)C[C@H]1O +463668,COCc1c(C(=O)N[C@@H]2CC(Cn3cccn3)C[C@H]2O)occ1,302.14992,[M+H-H2O]+,20.0,val,COCc1ccoc1C(=O)N[C@@H]1CC(Cn2cccn2)C[C@H]1O +463669,COCc1c(C(=O)N[C@@H]2CC(Cn3cccn3)C[C@H]2O)occ1,302.14992,[M+H-H2O]+,60.0,val,COCc1ccoc1C(=O)N[C@@H]1CC(Cn2cccn2)C[C@H]1O +463670,COCc1c(C(=O)N[C@@H]2CC(Cn3cccn3)C[C@H]2O)occ1,302.14992,[M+H-H2O]+,30.0,val,COCc1ccoc1C(=O)N[C@@H]1CC(Cn2cccn2)C[C@H]1O +463671,COCc1c(C(=O)N[C@@H]2CC(Cn3cccn3)C[C@H]2O)occ1,302.14992,[M+H-H2O]+,20.0,val,COCc1ccoc1C(=O)N[C@@H]1CC(Cn2cccn2)C[C@H]1O +463672,COCc1c(C(=O)N[C@@H]2CC(Cn3cccn3)C[C@H]2O)occ1,320.16048,[M+H]+,20.0,val,COCc1ccoc1C(=O)N[C@@H]1CC(Cn2cccn2)C[C@H]1O +463673,COCc1c(C(=O)N[C@@H]2CC(Cn3cccn3)C[C@H]2O)occ1,320.16048,[M+H]+,20.0,val,COCc1ccoc1C(=O)N[C@@H]1CC(Cn2cccn2)C[C@H]1O +463674,COCc1c(C(=O)N[C@@H]2CC(Cn3cccn3)C[C@H]2O)occ1,320.16048,[M+H]+,60.0,val,COCc1ccoc1C(=O)N[C@@H]1CC(Cn2cccn2)C[C@H]1O +463675,COCc1c(C(=O)N[C@@H]2CC(Cn3cccn3)C[C@H]2O)occ1,320.16048,[M+H]+,30.0,val,COCc1ccoc1C(=O)N[C@@H]1CC(Cn2cccn2)C[C@H]1O +463676,COCc1c(C(=O)N[C@@H]2CC(Cn3cccn3)C[C@H]2O)occ1,320.16048,[M+H]+,20.0,val,COCc1ccoc1C(=O)N[C@@H]1CC(Cn2cccn2)C[C@H]1O +463677,COCc1c(C(=O)N[C@@H]2CC(Cn3cccn3)C[C@H]2O)occ1,320.16048,[M+H]+,60.0,val,COCc1ccoc1C(=O)N[C@@H]1CC(Cn2cccn2)C[C@H]1O +463678,COCc1c(C(=O)N[C@@H]2CC(Cn3cccn3)C[C@H]2O)occ1,320.16048,[M+H]+,30.0,val,COCc1ccoc1C(=O)N[C@@H]1CC(Cn2cccn2)C[C@H]1O +463679,COCc1c(C(=O)N[C@@H]2CC(Cn3cccn3)C[C@H]2O)occ1,320.16048,[M+H]+,20.0,val,COCc1ccoc1C(=O)N[C@@H]1CC(Cn2cccn2)C[C@H]1O +463680,COCc1ccc(C(=O)N[C@@H]2CC(Cn3ccnc3)C[C@H]2O)o1,320.16048,[M+H]+,20.0,val,COCc1ccc(C(=O)N[C@@H]2CC(Cn3ccnc3)C[C@H]2O)o1 +463681,COCc1ccc(C(=O)N[C@@H]2CC(Cn3ccnc3)C[C@H]2O)o1,320.16048,[M+H]+,20.0,val,COCc1ccc(C(=O)N[C@@H]2CC(Cn3ccnc3)C[C@H]2O)o1 +463682,COCc1ccc(C(=O)N[C@@H]2CC(Cn3ccnc3)C[C@H]2O)o1,320.16048,[M+H]+,60.0,val,COCc1ccc(C(=O)N[C@@H]2CC(Cn3ccnc3)C[C@H]2O)o1 +463683,COCc1ccc(C(=O)N[C@@H]2CC(Cn3ccnc3)C[C@H]2O)o1,320.16048,[M+H]+,30.0,val,COCc1ccc(C(=O)N[C@@H]2CC(Cn3ccnc3)C[C@H]2O)o1 +463684,COCc1ccc(C(=O)N[C@@H]2CC(Cn3ccnc3)C[C@H]2O)o1,320.16048,[M+H]+,20.0,val,COCc1ccc(C(=O)N[C@@H]2CC(Cn3ccnc3)C[C@H]2O)o1 +463685,COCc1ccc(C(=O)N[C@@H]2CC(Cn3ccnc3)C[C@H]2O)o1,320.16048,[M+H]+,60.0,val,COCc1ccc(C(=O)N[C@@H]2CC(Cn3ccnc3)C[C@H]2O)o1 +463686,COCc1ccc(C(=O)N[C@@H]2CC(Cn3ccnc3)C[C@H]2O)o1,320.16048,[M+H]+,30.0,val,COCc1ccc(C(=O)N[C@@H]2CC(Cn3ccnc3)C[C@H]2O)o1 +463687,COCc1ccc(C(=O)N[C@@H]2CC(Cn3ccnc3)C[C@H]2O)o1,320.16048,[M+H]+,20.0,val,COCc1ccc(C(=O)N[C@@H]2CC(Cn3ccnc3)C[C@H]2O)o1 +463688,COC(=O)c1cc2c(nc1)N(C(=O)N1CCCC(O)C1)CCC2,320.16048,[M+H]+,20.0,val,COC(=O)c1cnc2c(c1)CCCN2C(=O)N1CCCC(O)C1 +463689,COC(=O)c1cc2c(nc1)N(C(=O)N1CCCC(O)C1)CCC2,320.16048,[M+H]+,20.0,val,COC(=O)c1cnc2c(c1)CCCN2C(=O)N1CCCC(O)C1 +463690,COC(=O)c1cc2c(nc1)N(C(=O)N1CCCC(O)C1)CCC2,320.16048,[M+H]+,60.0,val,COC(=O)c1cnc2c(c1)CCCN2C(=O)N1CCCC(O)C1 +463691,COC(=O)c1cc2c(nc1)N(C(=O)N1CCCC(O)C1)CCC2,320.16048,[M+H]+,30.0,val,COC(=O)c1cnc2c(c1)CCCN2C(=O)N1CCCC(O)C1 +463692,COC(=O)c1cc2c(nc1)N(C(=O)N1CCCC(O)C1)CCC2,320.16048,[M+H]+,20.0,val,COC(=O)c1cnc2c(c1)CCCN2C(=O)N1CCCC(O)C1 +463693,COC(=O)c1cc2c(nc1)N(C(=O)N1CCCC(O)C1)CCC2,320.16048,[M+H]+,60.0,val,COC(=O)c1cnc2c(c1)CCCN2C(=O)N1CCCC(O)C1 +463694,COC(=O)c1cc2c(nc1)N(C(=O)N1CCCC(O)C1)CCC2,320.16048,[M+H]+,30.0,val,COC(=O)c1cnc2c(c1)CCCN2C(=O)N1CCCC(O)C1 +463695,COC(=O)c1cc2c(nc1)N(C(=O)N1CCCC(O)C1)CCC2,320.16048,[M+H]+,20.0,val,COC(=O)c1cnc2c(c1)CCCN2C(=O)N1CCCC(O)C1 +463696,COc1c(N2CCNC2=O)cc(C(=O)NC2(C)CCOC2)cc1,320.16048,[M+H]+,20.0,val,COc1ccc(C(=O)NC2(C)CCOC2)cc1N1CCNC1=O +463697,COc1c(N2CCNC2=O)cc(C(=O)NC2(C)CCOC2)cc1,320.16048,[M+H]+,20.0,val,COc1ccc(C(=O)NC2(C)CCOC2)cc1N1CCNC1=O +463698,COc1c(N2CCNC2=O)cc(C(=O)NC2(C)CCOC2)cc1,320.16048,[M+H]+,60.0,val,COc1ccc(C(=O)NC2(C)CCOC2)cc1N1CCNC1=O +463699,COc1c(N2CCNC2=O)cc(C(=O)NC2(C)CCOC2)cc1,320.16048,[M+H]+,30.0,val,COc1ccc(C(=O)NC2(C)CCOC2)cc1N1CCNC1=O +463700,COc1c(N2CCNC2=O)cc(C(=O)NC2(C)CCOC2)cc1,320.16048,[M+H]+,20.0,val,COc1ccc(C(=O)NC2(C)CCOC2)cc1N1CCNC1=O +463701,COc1c(N2CCNC2=O)cc(C(=O)NC2(C)CCOC2)cc1,320.16048,[M+H]+,60.0,val,COc1ccc(C(=O)NC2(C)CCOC2)cc1N1CCNC1=O +463702,COc1c(N2CCNC2=O)cc(C(=O)NC2(C)CCOC2)cc1,320.16048,[M+H]+,30.0,val,COc1ccc(C(=O)NC2(C)CCOC2)cc1N1CCNC1=O +463703,COc1c(N2CCNC2=O)cc(C(=O)NC2(C)CCOC2)cc1,320.16048,[M+H]+,20.0,val,COc1ccc(C(=O)NC2(C)CCOC2)cc1N1CCNC1=O +463704,CC(C)N(C)C(=O)N[C@@H](Cc1c[nH]c2c1cc(O)cc2)C(=O)O,320.16048,[M+H]+,20.0,val,CC(C)N(C)C(=O)N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O +463705,CC(C)N(C)C(=O)N[C@@H](Cc1c[nH]c2c1cc(O)cc2)C(=O)O,320.16048,[M+H]+,20.0,val,CC(C)N(C)C(=O)N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O +463706,CC(C)N(C)C(=O)N[C@@H](Cc1c[nH]c2c1cc(O)cc2)C(=O)O,320.16048,[M+H]+,60.0,val,CC(C)N(C)C(=O)N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O +463707,CC(C)N(C)C(=O)N[C@@H](Cc1c[nH]c2c1cc(O)cc2)C(=O)O,320.16048,[M+H]+,15.0,val,CC(C)N(C)C(=O)N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O +463708,CC(C)N(C)C(=O)N[C@@H](Cc1c[nH]c2c1cc(O)cc2)C(=O)O,320.16048,[M+H]+,20.0,val,CC(C)N(C)C(=O)N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O +463709,Nc1cc(C(=O)N2CCOCC2)cc(C(=O)N2CCOCC2)c1,320.16048,[M+H]+,20.0,val,Nc1cc(C(=O)N2CCOCC2)cc(C(=O)N2CCOCC2)c1 +463710,Nc1cc(C(=O)N2CCOCC2)cc(C(=O)N2CCOCC2)c1,320.16048,[M+H]+,20.0,val,Nc1cc(C(=O)N2CCOCC2)cc(C(=O)N2CCOCC2)c1 +463711,Nc1cc(C(=O)N2CCOCC2)cc(C(=O)N2CCOCC2)c1,320.16048,[M+H]+,60.0,val,Nc1cc(C(=O)N2CCOCC2)cc(C(=O)N2CCOCC2)c1 +463712,Nc1cc(C(=O)N2CCOCC2)cc(C(=O)N2CCOCC2)c1,320.16048,[M+H]+,30.0,val,Nc1cc(C(=O)N2CCOCC2)cc(C(=O)N2CCOCC2)c1 +463713,Nc1cc(C(=O)N2CCOCC2)cc(C(=O)N2CCOCC2)c1,320.16048,[M+H]+,20.0,val,Nc1cc(C(=O)N2CCOCC2)cc(C(=O)N2CCOCC2)c1 +463714,Nc1cc(C(=O)N2CCOCC2)cc(C(=O)N2CCOCC2)c1,320.16048,[M+H]+,60.0,val,Nc1cc(C(=O)N2CCOCC2)cc(C(=O)N2CCOCC2)c1 +463715,Nc1cc(C(=O)N2CCOCC2)cc(C(=O)N2CCOCC2)c1,320.16048,[M+H]+,30.0,val,Nc1cc(C(=O)N2CCOCC2)cc(C(=O)N2CCOCC2)c1 +463716,Nc1cc(C(=O)N2CCOCC2)cc(C(=O)N2CCOCC2)c1,320.16048,[M+H]+,20.0,val,Nc1cc(C(=O)N2CCOCC2)cc(C(=O)N2CCOCC2)c1 +463717,COc1c(OCC(O)Cn2nc(C)nc2C)ccc(C(C)=O)c1,320.16048,[M+H]+,20.0,val,COc1cc(C(C)=O)ccc1OCC(O)Cn1nc(C)nc1C +463718,COc1c(OCC(O)Cn2nc(C)nc2C)ccc(C(C)=O)c1,320.16048,[M+H]+,20.0,val,COc1cc(C(C)=O)ccc1OCC(O)Cn1nc(C)nc1C +463719,COc1c(OCC(O)Cn2nc(C)nc2C)ccc(C(C)=O)c1,320.16048,[M+H]+,60.0,val,COc1cc(C(C)=O)ccc1OCC(O)Cn1nc(C)nc1C +463720,COc1c(OCC(O)Cn2nc(C)nc2C)ccc(C(C)=O)c1,320.16048,[M+H]+,20.0,val,COc1cc(C(C)=O)ccc1OCC(O)Cn1nc(C)nc1C +463721,COc1c(OCC(O)Cn2nc(C)nc2C)ccc(C(C)=O)c1,320.16048,[M+H]+,45.0,val,COc1cc(C(C)=O)ccc1OCC(O)Cn1nc(C)nc1C +463722,COc1c(OCC(O)Cn2nc(C)nc2C)ccc(C(C)=O)c1,320.16048,[M+H]+,60.0,val,COc1cc(C(C)=O)ccc1OCC(O)Cn1nc(C)nc1C +463723,COc1c(OCC(O)Cn2nc(C)nc2C)ccc(C(C)=O)c1,320.16048,[M+H]+,20.0,val,COc1cc(C(C)=O)ccc1OCC(O)Cn1nc(C)nc1C +463724,COc1c(OCC(O)Cn2nc(C)nc2C)ccc(C(C)=O)c1,320.16048,[M+H]+,45.0,val,COc1cc(C(C)=O)ccc1OCC(O)Cn1nc(C)nc1C +463725,COc1cc(C(=O)NCCCn2ccnc2)cc(OC)c1OC,364.15141,[M+FA]-,20.0,val,COc1cc(C(=O)NCCCn2ccnc2)cc(OC)c1OC +463726,COc1cc(C(=O)NCCCn2ccnc2)cc(OC)c1OC,364.15141,[M+FA]-,20.0,val,COc1cc(C(=O)NCCCn2ccnc2)cc(OC)c1OC +463727,COc1cc(C(=O)NCCCn2ccnc2)cc(OC)c1OC,364.15141,[M+FA]-,60.0,val,COc1cc(C(=O)NCCCn2ccnc2)cc(OC)c1OC +463728,COc1cc(C(=O)NCCCn2ccnc2)cc(OC)c1OC,364.15141,[M+FA]-,15.0,val,COc1cc(C(=O)NCCCn2ccnc2)cc(OC)c1OC +463729,COc1cc(C(=O)NCCCn2ccnc2)cc(OC)c1OC,364.15141,[M+FA]-,20.0,val,COc1cc(C(=O)NCCCn2ccnc2)cc(OC)c1OC +463730,CCC(CC)C(=O)Nc1nonc1-c1ccc(OC)c(OC)c1,318.14593,[M-H]-,20.0,val,CCC(CC)C(=O)Nc1nonc1-c1ccc(OC)c(OC)c1 +463731,CCC(CC)C(=O)Nc1nonc1-c1ccc(OC)c(OC)c1,318.14593,[M-H]-,20.0,val,CCC(CC)C(=O)Nc1nonc1-c1ccc(OC)c(OC)c1 +463732,CCC(CC)C(=O)Nc1nonc1-c1ccc(OC)c(OC)c1,318.14593,[M-H]-,60.0,val,CCC(CC)C(=O)Nc1nonc1-c1ccc(OC)c(OC)c1 +463733,CCC(CC)C(=O)Nc1nonc1-c1ccc(OC)c(OC)c1,318.14593,[M-H]-,30.0,val,CCC(CC)C(=O)Nc1nonc1-c1ccc(OC)c(OC)c1 +463734,CCC(CC)C(=O)Nc1nonc1-c1ccc(OC)c(OC)c1,318.14593,[M-H]-,20.0,val,CCC(CC)C(=O)Nc1nonc1-c1ccc(OC)c(OC)c1 +463735,CCC(CC)C(=O)Nc1nonc1-c1ccc(OC)c(OC)c1,318.14593,[M-H]-,20.0,val,CCC(CC)C(=O)Nc1nonc1-c1ccc(OC)c(OC)c1 +463736,CCC(CC)C(=O)Nc1nonc1-c1ccc(OC)c(OC)c1,318.14593,[M-H]-,30.0,val,CCC(CC)C(=O)Nc1nonc1-c1ccc(OC)c(OC)c1 +463737,CCC(CC)C(=O)Nc1nonc1-c1ccc(OC)c(OC)c1,318.14593,[M-H]-,60.0,val,CCC(CC)C(=O)Nc1nonc1-c1ccc(OC)c(OC)c1 +463738,CCC(CC)C(=O)Nc1nonc1-c1ccc(OC)c(OC)c1,354.12261,[M+Cl]-,20.0,val,CCC(CC)C(=O)Nc1nonc1-c1ccc(OC)c(OC)c1 +463739,CCC(CC)C(=O)Nc1nonc1-c1ccc(OC)c(OC)c1,354.12261,[M+Cl]-,20.0,val,CCC(CC)C(=O)Nc1nonc1-c1ccc(OC)c(OC)c1 +463740,CCC(CC)C(=O)Nc1nonc1-c1ccc(OC)c(OC)c1,354.12261,[M+Cl]-,60.0,val,CCC(CC)C(=O)Nc1nonc1-c1ccc(OC)c(OC)c1 +463741,CCC(CC)C(=O)Nc1nonc1-c1ccc(OC)c(OC)c1,354.12261,[M+Cl]-,15.0,val,CCC(CC)C(=O)Nc1nonc1-c1ccc(OC)c(OC)c1 +463742,CCC(CC)C(=O)Nc1nonc1-c1ccc(OC)c(OC)c1,354.12261,[M+Cl]-,20.0,val,CCC(CC)C(=O)Nc1nonc1-c1ccc(OC)c(OC)c1 +463743,CCC(CC)C(=O)Nc1nonc1-c1ccc(OC)c(OC)c1,354.12261,[M+Cl]-,15.0,val,CCC(CC)C(=O)Nc1nonc1-c1ccc(OC)c(OC)c1 +463744,CCC(CC)C(=O)Nc1nonc1-c1ccc(OC)c(OC)c1,354.12261,[M+Cl]-,20.0,val,CCC(CC)C(=O)Nc1nonc1-c1ccc(OC)c(OC)c1 +463745,CCC(CC)C(=O)Nc1nonc1-c1ccc(OC)c(OC)c1,354.12261,[M+Cl]-,60.0,val,CCC(CC)C(=O)Nc1nonc1-c1ccc(OC)c(OC)c1 +463746,COc1cc(C(C)=O)ccc1OCC(O)Cn1nc(C)nc1C,364.15141,[M+FA]-,60.0,val,COc1cc(C(C)=O)ccc1OCC(O)Cn1nc(C)nc1C +463747,COc1cc(C(C)=O)ccc1OCC(O)Cn1nc(C)nc1C,364.15141,[M+FA]-,15.0,val,COc1cc(C(C)=O)ccc1OCC(O)Cn1nc(C)nc1C +463748,COc1cc(C(C)=O)ccc1OCC(O)Cn1nc(C)nc1C,364.15141,[M+FA]-,20.0,val,COc1cc(C(C)=O)ccc1OCC(O)Cn1nc(C)nc1C +463749,Nc1cc(C(=O)N2CCOCC2)cc(C(=O)N2CCOCC2)c1,320.16048,[M+H]+,20.0,val,Nc1cc(C(=O)N2CCOCC2)cc(C(=O)N2CCOCC2)c1 +463750,Nc1cc(C(=O)N2CCOCC2)cc(C(=O)N2CCOCC2)c1,320.16048,[M+H]+,20.0,val,Nc1cc(C(=O)N2CCOCC2)cc(C(=O)N2CCOCC2)c1 +463751,Nc1cc(C(=O)N2CCOCC2)cc(C(=O)N2CCOCC2)c1,320.16048,[M+H]+,60.0,val,Nc1cc(C(=O)N2CCOCC2)cc(C(=O)N2CCOCC2)c1 +463752,Nc1cc(C(=O)N2CCOCC2)cc(C(=O)N2CCOCC2)c1,320.16048,[M+H]+,30.0,val,Nc1cc(C(=O)N2CCOCC2)cc(C(=O)N2CCOCC2)c1 +463753,Nc1cc(C(=O)N2CCOCC2)cc(C(=O)N2CCOCC2)c1,320.16048,[M+H]+,20.0,val,Nc1cc(C(=O)N2CCOCC2)cc(C(=O)N2CCOCC2)c1 +463754,Nc1cc(C(=O)N2CCOCC2)cc(C(=O)N2CCOCC2)c1,320.16048,[M+H]+,60.0,val,Nc1cc(C(=O)N2CCOCC2)cc(C(=O)N2CCOCC2)c1 +463755,Nc1cc(C(=O)N2CCOCC2)cc(C(=O)N2CCOCC2)c1,320.16048,[M+H]+,30.0,val,Nc1cc(C(=O)N2CCOCC2)cc(C(=O)N2CCOCC2)c1 +463756,Nc1cc(C(=O)N2CCOCC2)cc(C(=O)N2CCOCC2)c1,320.16048,[M+H]+,20.0,val,Nc1cc(C(=O)N2CCOCC2)cc(C(=O)N2CCOCC2)c1 +463757,Cc1ccn2c(=O)c(C(=O)NCCCOC(C)C)c(O)nc2c1,320.16048,[M+H]+,20.0,val,Cc1ccn2c(=O)c(C(=O)NCCCOC(C)C)c(O)nc2c1 +463758,Cc1ccn2c(=O)c(C(=O)NCCCOC(C)C)c(O)nc2c1,320.16048,[M+H]+,20.0,val,Cc1ccn2c(=O)c(C(=O)NCCCOC(C)C)c(O)nc2c1 +463759,Cc1ccn2c(=O)c(C(=O)NCCCOC(C)C)c(O)nc2c1,320.16048,[M+H]+,60.0,val,Cc1ccn2c(=O)c(C(=O)NCCCOC(C)C)c(O)nc2c1 +463760,Cc1ccn2c(=O)c(C(=O)NCCCOC(C)C)c(O)nc2c1,320.16048,[M+H]+,30.0,val,Cc1ccn2c(=O)c(C(=O)NCCCOC(C)C)c(O)nc2c1 +463761,Cc1ccn2c(=O)c(C(=O)NCCCOC(C)C)c(O)nc2c1,320.16048,[M+H]+,20.0,val,Cc1ccn2c(=O)c(C(=O)NCCCOC(C)C)c(O)nc2c1 +463762,Cc1ccn2c(=O)c(C(=O)NCCCOC(C)C)c(O)nc2c1,320.16048,[M+H]+,30.0,val,Cc1ccn2c(=O)c(C(=O)NCCCOC(C)C)c(O)nc2c1 +463763,Cc1ccn2c(=O)c(C(=O)NCCCOC(C)C)c(O)nc2c1,320.16048,[M+H]+,60.0,val,Cc1ccn2c(=O)c(C(=O)NCCCOC(C)C)c(O)nc2c1 +463764,Cc1ccn2c(=O)c(C(=O)NCCCOC(C)C)c(O)nc2c1,320.16048,[M+H]+,20.0,val,Cc1ccn2c(=O)c(C(=O)NCCCOC(C)C)c(O)nc2c1 +463765,COc1cc(C(C)=O)ccc1OCC(O)Cn1nc(C)nc1C,320.16048,[M+H]+,20.0,val,COc1cc(C(C)=O)ccc1OCC(O)Cn1nc(C)nc1C +463766,COc1cc(C(C)=O)ccc1OCC(O)Cn1nc(C)nc1C,320.16048,[M+H]+,20.0,val,COc1cc(C(C)=O)ccc1OCC(O)Cn1nc(C)nc1C +463767,COc1cc(C(C)=O)ccc1OCC(O)Cn1nc(C)nc1C,320.16048,[M+H]+,30.0,val,COc1cc(C(C)=O)ccc1OCC(O)Cn1nc(C)nc1C +463768,COc1cc(C(C)=O)ccc1OCC(O)Cn1nc(C)nc1C,320.16048,[M+H]+,60.0,val,COc1cc(C(C)=O)ccc1OCC(O)Cn1nc(C)nc1C +463769,COc1cc(C(C)=O)ccc1OCC(O)Cn1nc(C)nc1C,320.16048,[M+H]+,20.0,val,COc1cc(C(C)=O)ccc1OCC(O)Cn1nc(C)nc1C +463770,COc1cc(C(C)=O)ccc1OCC(O)Cn1nc(C)nc1C,320.16048,[M+H]+,45.0,val,COc1cc(C(C)=O)ccc1OCC(O)Cn1nc(C)nc1C +463771,COc1cc(C(C)=O)ccc1OCC(O)Cn1nc(C)nc1C,320.16048,[M+H]+,20.0,val,COc1cc(C(C)=O)ccc1OCC(O)Cn1nc(C)nc1C +463772,COc1cc(C(C)=O)ccc1OCC(O)Cn1nc(C)nc1C,320.16048,[M+H]+,60.0,val,COc1cc(C(C)=O)ccc1OCC(O)Cn1nc(C)nc1C +463773,COc1cc(C(=O)NCCCn2ccnc2)cc(OC)c1OC,320.16048,[M+H]+,20.0,val,COc1cc(C(=O)NCCCn2ccnc2)cc(OC)c1OC +463774,COc1cc(C(=O)NCCCn2ccnc2)cc(OC)c1OC,320.16048,[M+H]+,20.0,val,COc1cc(C(=O)NCCCn2ccnc2)cc(OC)c1OC +463775,COc1cc(C(=O)NCCCn2ccnc2)cc(OC)c1OC,320.16048,[M+H]+,60.0,val,COc1cc(C(=O)NCCCn2ccnc2)cc(OC)c1OC +463776,COc1cc(C(=O)NCCCn2ccnc2)cc(OC)c1OC,320.16048,[M+H]+,30.0,val,COc1cc(C(=O)NCCCn2ccnc2)cc(OC)c1OC +463777,COc1cc(C(=O)NCCCn2ccnc2)cc(OC)c1OC,320.16048,[M+H]+,20.0,val,COc1cc(C(=O)NCCCn2ccnc2)cc(OC)c1OC +463778,COc1cc(C(=O)NCCCn2ccnc2)cc(OC)c1OC,320.16048,[M+H]+,60.0,val,COc1cc(C(=O)NCCCn2ccnc2)cc(OC)c1OC +463779,COc1cc(C(=O)NCCCn2ccnc2)cc(OC)c1OC,320.16048,[M+H]+,20.0,val,COc1cc(C(=O)NCCCn2ccnc2)cc(OC)c1OC +463780,COc1cc(C(=O)NCCCn2ccnc2)cc(OC)c1OC,320.16048,[M+H]+,30.0,val,COc1cc(C(=O)NCCCn2ccnc2)cc(OC)c1OC +463781,CCC(CC)C(=O)Nc1nonc1-c1ccc(OC)c(OC)c1,320.16048,[M+H]+,20.0,val,CCC(CC)C(=O)Nc1nonc1-c1ccc(OC)c(OC)c1 +463782,CCC(CC)C(=O)Nc1nonc1-c1ccc(OC)c(OC)c1,320.16048,[M+H]+,20.0,val,CCC(CC)C(=O)Nc1nonc1-c1ccc(OC)c(OC)c1 +463783,CCC(CC)C(=O)Nc1nonc1-c1ccc(OC)c(OC)c1,320.16048,[M+H]+,60.0,val,CCC(CC)C(=O)Nc1nonc1-c1ccc(OC)c(OC)c1 +463784,CCC(CC)C(=O)Nc1nonc1-c1ccc(OC)c(OC)c1,320.16048,[M+H]+,30.0,val,CCC(CC)C(=O)Nc1nonc1-c1ccc(OC)c(OC)c1 +463785,CCC(CC)C(=O)Nc1nonc1-c1ccc(OC)c(OC)c1,320.16048,[M+H]+,20.0,val,CCC(CC)C(=O)Nc1nonc1-c1ccc(OC)c(OC)c1 +463786,CCC(CC)C(=O)Nc1nonc1-c1ccc(OC)c(OC)c1,320.16048,[M+H]+,20.0,val,CCC(CC)C(=O)Nc1nonc1-c1ccc(OC)c(OC)c1 +463787,CCC(CC)C(=O)Nc1nonc1-c1ccc(OC)c(OC)c1,320.16048,[M+H]+,30.0,val,CCC(CC)C(=O)Nc1nonc1-c1ccc(OC)c(OC)c1 +463788,CCC(CC)C(=O)Nc1nonc1-c1ccc(OC)c(OC)c1,320.16048,[M+H]+,60.0,val,CCC(CC)C(=O)Nc1nonc1-c1ccc(OC)c(OC)c1 +463789,OC1CN(CCCOCCc2cc3c(cc2)scc3)C1,292.13658,[M+H]+,20.0,val,OC1CN(CCCOCCc2ccc3sccc3c2)C1 +463790,OC1CN(CCCOCCc2cc3c(cc2)scc3)C1,292.13658,[M+H]+,20.0,val,OC1CN(CCCOCCc2ccc3sccc3c2)C1 +463791,OC1CN(CCCOCCc2cc3c(cc2)scc3)C1,292.13658,[M+H]+,60.0,val,OC1CN(CCCOCCc2ccc3sccc3c2)C1 +463792,OC1CN(CCCOCCc2cc3c(cc2)scc3)C1,292.13658,[M+H]+,20.0,val,OC1CN(CCCOCCc2ccc3sccc3c2)C1 +463793,OC1CN(CCCOCCc2cc3c(cc2)scc3)C1,292.13658,[M+H]+,45.0,val,OC1CN(CCCOCCc2ccc3sccc3c2)C1 +463794,O=C(CCn1cc(Br)cn1)NC12CC3CC(CC(C3)C1)C2,352.1019,[M+H]+,20.0,val,O=C(CCn1cc(Br)cn1)NC12CC3CC(CC(C3)C1)C2 +463795,O=C(CCn1cc(Br)cn1)NC12CC3CC(CC(C3)C1)C2,352.1019,[M+H]+,20.0,val,O=C(CCn1cc(Br)cn1)NC12CC3CC(CC(C3)C1)C2 +463796,O=C(CCn1cc(Br)cn1)NC12CC3CC(CC(C3)C1)C2,352.1019,[M+H]+,60.0,val,O=C(CCn1cc(Br)cn1)NC12CC3CC(CC(C3)C1)C2 +463797,O=C(CCn1cc(Br)cn1)NC12CC3CC(CC(C3)C1)C2,352.1019,[M+H]+,30.0,val,O=C(CCn1cc(Br)cn1)NC12CC3CC(CC(C3)C1)C2 +463798,O=C(CCn1cc(Br)cn1)NC12CC3CC(CC(C3)C1)C2,352.1019,[M+H]+,20.0,val,O=C(CCn1cc(Br)cn1)NC12CC3CC(CC(C3)C1)C2 +463799,O=C(Nc1nn(CC(=O)N2CCOCC2)cc1)C1CCC(F)(F)CC1,355.15872,[M-H]-,20.0,val,O=C(Nc1ccn(CC(=O)N2CCOCC2)n1)C1CCC(F)(F)CC1 +463800,O=C(Nc1nn(CC(=O)N2CCOCC2)cc1)C1CCC(F)(F)CC1,355.15872,[M-H]-,20.0,val,O=C(Nc1ccn(CC(=O)N2CCOCC2)n1)C1CCC(F)(F)CC1 +463801,O=C(Nc1nn(CC(=O)N2CCOCC2)cc1)C1CCC(F)(F)CC1,355.15872,[M-H]-,60.0,val,O=C(Nc1ccn(CC(=O)N2CCOCC2)n1)C1CCC(F)(F)CC1 +463802,O=C(Nc1nn(CC(=O)N2CCOCC2)cc1)C1CCC(F)(F)CC1,355.15872,[M-H]-,20.0,val,O=C(Nc1ccn(CC(=O)N2CCOCC2)n1)C1CCC(F)(F)CC1 +463803,O=C(Nc1nn(CC(=O)N2CCOCC2)cc1)C1CCC(F)(F)CC1,355.15872,[M-H]-,45.0,val,O=C(Nc1ccn(CC(=O)N2CCOCC2)n1)C1CCC(F)(F)CC1 +463804,O=C(Nc1nn(CC(=O)N2CCOCC2)cc1)C1CCC(F)(F)CC1,355.15872,[M-H]-,60.0,val,O=C(Nc1ccn(CC(=O)N2CCOCC2)n1)C1CCC(F)(F)CC1 +463805,O=C(Nc1nn(CC(=O)N2CCOCC2)cc1)C1CCC(F)(F)CC1,355.15872,[M-H]-,20.0,val,O=C(Nc1ccn(CC(=O)N2CCOCC2)n1)C1CCC(F)(F)CC1 +463806,O=C(Nc1nn(CC(=O)N2CCOCC2)cc1)C1CCC(F)(F)CC1,355.15872,[M-H]-,45.0,val,O=C(Nc1ccn(CC(=O)N2CCOCC2)n1)C1CCC(F)(F)CC1 +463807,O=C(Nc1nn(CC(=O)N2CCOCC2)cc1)C1CCC(F)(F)CC1,401.1642,[M+FA]-,20.0,val,O=C(Nc1ccn(CC(=O)N2CCOCC2)n1)C1CCC(F)(F)CC1 +463808,O=C(Nc1nn(CC(=O)N2CCOCC2)cc1)C1CCC(F)(F)CC1,401.1642,[M+FA]-,20.0,val,O=C(Nc1ccn(CC(=O)N2CCOCC2)n1)C1CCC(F)(F)CC1 +463809,O=C(Nc1nn(CC(=O)N2CCOCC2)cc1)C1CCC(F)(F)CC1,401.1642,[M+FA]-,60.0,val,O=C(Nc1ccn(CC(=O)N2CCOCC2)n1)C1CCC(F)(F)CC1 +463810,O=C(Nc1nn(CC(=O)N2CCOCC2)cc1)C1CCC(F)(F)CC1,401.1642,[M+FA]-,15.0,val,O=C(Nc1ccn(CC(=O)N2CCOCC2)n1)C1CCC(F)(F)CC1 +463811,O=C(Nc1nn(CC(=O)N2CCOCC2)cc1)C1CCC(F)(F)CC1,401.1642,[M+FA]-,20.0,val,O=C(Nc1ccn(CC(=O)N2CCOCC2)n1)C1CCC(F)(F)CC1 +463812,O=C(Nc1nn(CC(=O)N2CCOCC2)cc1)C1CCC(F)(F)CC1,357.17327,[M+H]+,20.0,val,O=C(Nc1ccn(CC(=O)N2CCOCC2)n1)C1CCC(F)(F)CC1 +463813,O=C(Nc1nn(CC(=O)N2CCOCC2)cc1)C1CCC(F)(F)CC1,357.17327,[M+H]+,20.0,val,O=C(Nc1ccn(CC(=O)N2CCOCC2)n1)C1CCC(F)(F)CC1 +463814,O=C(Nc1nn(CC(=O)N2CCOCC2)cc1)C1CCC(F)(F)CC1,357.17327,[M+H]+,30.0,val,O=C(Nc1ccn(CC(=O)N2CCOCC2)n1)C1CCC(F)(F)CC1 +463815,O=C(Nc1nn(CC(=O)N2CCOCC2)cc1)C1CCC(F)(F)CC1,357.17327,[M+H]+,60.0,val,O=C(Nc1ccn(CC(=O)N2CCOCC2)n1)C1CCC(F)(F)CC1 +463816,O=C(Nc1nn(CC(=O)N2CCOCC2)cc1)C1CCC(F)(F)CC1,357.17327,[M+H]+,20.0,val,O=C(Nc1ccn(CC(=O)N2CCOCC2)n1)C1CCC(F)(F)CC1 +463817,O=C(Nc1nn(CC(=O)N2CCOCC2)cc1)C1CCC(F)(F)CC1,357.17327,[M+H]+,45.0,val,O=C(Nc1ccn(CC(=O)N2CCOCC2)n1)C1CCC(F)(F)CC1 +463818,O=C(Nc1nn(CC(=O)N2CCOCC2)cc1)C1CCC(F)(F)CC1,357.17327,[M+H]+,60.0,val,O=C(Nc1ccn(CC(=O)N2CCOCC2)n1)C1CCC(F)(F)CC1 +463819,O=C(Nc1nn(CC(=O)N2CCOCC2)cc1)C1CCC(F)(F)CC1,357.17327,[M+H]+,20.0,val,O=C(Nc1ccn(CC(=O)N2CCOCC2)n1)C1CCC(F)(F)CC1 +463820,CC1CN(C(=O)c2c(C(F)(F)F)cncc2)CCN1CC(C)(C)O,346.17369,[M+H]+,20.0,val,CC1CN(C(=O)c2ccncc2C(F)(F)F)CCN1CC(C)(C)O +463821,CC1CN(C(=O)c2c(C(F)(F)F)cncc2)CCN1CC(C)(C)O,346.17369,[M+H]+,20.0,val,CC1CN(C(=O)c2ccncc2C(F)(F)F)CCN1CC(C)(C)O +463822,CC1CN(C(=O)c2c(C(F)(F)F)cncc2)CCN1CC(C)(C)O,346.17369,[M+H]+,60.0,val,CC1CN(C(=O)c2ccncc2C(F)(F)F)CCN1CC(C)(C)O +463823,CC1CN(C(=O)c2c(C(F)(F)F)cncc2)CCN1CC(C)(C)O,346.17369,[M+H]+,30.0,val,CC1CN(C(=O)c2ccncc2C(F)(F)F)CCN1CC(C)(C)O +463824,CC1CN(C(=O)c2c(C(F)(F)F)cncc2)CCN1CC(C)(C)O,346.17369,[M+H]+,20.0,val,CC1CN(C(=O)c2ccncc2C(F)(F)F)CCN1CC(C)(C)O +463825,CC1CN(C(=O)c2c(C(F)(F)F)cncc2)CCN1CC(C)(C)O,346.17369,[M+H]+,60.0,val,CC1CN(C(=O)c2ccncc2C(F)(F)F)CCN1CC(C)(C)O +463826,CC1CN(C(=O)c2c(C(F)(F)F)cncc2)CCN1CC(C)(C)O,346.17369,[M+H]+,30.0,val,CC1CN(C(=O)c2ccncc2C(F)(F)F)CCN1CC(C)(C)O +463827,CC1CN(C(=O)c2c(C(F)(F)F)cncc2)CCN1CC(C)(C)O,346.17369,[M+H]+,20.0,val,CC1CN(C(=O)c2ccncc2C(F)(F)F)CCN1CC(C)(C)O +463828,CC1CCN(CCCC(=O)c2ccc(F)cc2)CC1,264.17582,[M+H]+,20.0,val,CC1CCN(CCCC(=O)c2ccc(F)cc2)CC1 +463829,CC1CCN(CCCC(=O)c2ccc(F)cc2)CC1,264.17582,[M+H]+,20.0,val,CC1CCN(CCCC(=O)c2ccc(F)cc2)CC1 +463830,CC1CCN(CCCC(=O)c2ccc(F)cc2)CC1,264.17582,[M+H]+,60.0,val,CC1CCN(CCCC(=O)c2ccc(F)cc2)CC1 +463831,CC1CCN(CCCC(=O)c2ccc(F)cc2)CC1,264.17582,[M+H]+,30.0,val,CC1CCN(CCCC(=O)c2ccc(F)cc2)CC1 +463832,CC1CCN(CCCC(=O)c2ccc(F)cc2)CC1,264.17582,[M+H]+,20.0,val,CC1CCN(CCCC(=O)c2ccc(F)cc2)CC1 +463833,CC1CCN(CCCC(=O)c2ccc(F)cc2)CC1,264.17582,[M+H]+,60.0,val,CC1CCN(CCCC(=O)c2ccc(F)cc2)CC1 +463834,CC1CCN(CCCC(=O)c2ccc(F)cc2)CC1,264.17582,[M+H]+,30.0,val,CC1CCN(CCCC(=O)c2ccc(F)cc2)CC1 +463835,CC1CCN(CCCC(=O)c2ccc(F)cc2)CC1,264.17582,[M+H]+,20.0,val,CC1CCN(CCCC(=O)c2ccc(F)cc2)CC1 +463836,CCc1c(C)ccc(NC(=O)C2(C)CCC(=O)NC2)c1,273.16085,[M-H]-,20.0,val,CCc1cc(NC(=O)C2(C)CCC(=O)NC2)ccc1C +463837,CCc1c(C)ccc(NC(=O)C2(C)CCC(=O)NC2)c1,273.16085,[M-H]-,20.0,val,CCc1cc(NC(=O)C2(C)CCC(=O)NC2)ccc1C +463838,CCc1c(C)ccc(NC(=O)C2(C)CCC(=O)NC2)c1,273.16085,[M-H]-,60.0,val,CCc1cc(NC(=O)C2(C)CCC(=O)NC2)ccc1C +463839,CCc1c(C)ccc(NC(=O)C2(C)CCC(=O)NC2)c1,273.16085,[M-H]-,20.0,val,CCc1cc(NC(=O)C2(C)CCC(=O)NC2)ccc1C +463840,CCc1c(C)ccc(NC(=O)C2(C)CCC(=O)NC2)c1,273.16085,[M-H]-,45.0,val,CCc1cc(NC(=O)C2(C)CCC(=O)NC2)ccc1C +463841,CCc1c(C)ccc(NC(=O)C2(C)CCC(=O)NC2)c1,309.13753,[M+Cl]-,15.0,val,CCc1cc(NC(=O)C2(C)CCC(=O)NC2)ccc1C +463842,CCc1c(C)ccc(NC(=O)C2(C)CCC(=O)NC2)c1,309.13753,[M+Cl]-,15.0,val,CCc1cc(NC(=O)C2(C)CCC(=O)NC2)ccc1C +463843,CCc1c(C)ccc(NC(=O)C2(C)CCC(=O)NC2)c1,309.13753,[M+Cl]-,20.0,val,CCc1cc(NC(=O)C2(C)CCC(=O)NC2)ccc1C +463844,CCc1c(C)ccc(NC(=O)C2(C)CCC(=O)NC2)c1,309.13753,[M+Cl]-,15.0,val,CCc1cc(NC(=O)C2(C)CCC(=O)NC2)ccc1C +463845,CCc1c(C)ccc(NC(=O)C2(C)CCC(=O)NC2)c1,319.16633,[M+FA]-,20.0,val,CCc1cc(NC(=O)C2(C)CCC(=O)NC2)ccc1C +463846,CCc1c(C)ccc(NC(=O)C2(C)CCC(=O)NC2)c1,319.16633,[M+FA]-,20.0,val,CCc1cc(NC(=O)C2(C)CCC(=O)NC2)ccc1C +463847,CCc1c(C)ccc(NC(=O)C2(C)CCC(=O)NC2)c1,319.16633,[M+FA]-,60.0,val,CCc1cc(NC(=O)C2(C)CCC(=O)NC2)ccc1C +463848,CCc1c(C)ccc(NC(=O)C2(C)CCC(=O)NC2)c1,319.16633,[M+FA]-,15.0,val,CCc1cc(NC(=O)C2(C)CCC(=O)NC2)ccc1C +463849,CCc1c(C)ccc(NC(=O)C2(C)CCC(=O)NC2)c1,319.16633,[M+FA]-,20.0,val,CCc1cc(NC(=O)C2(C)CCC(=O)NC2)ccc1C +463850,Cc1ccccc1CC(C)(C)NC(=O)C1CCC(=O)N1,273.16085,[M-H]-,20.0,val,Cc1ccccc1CC(C)(C)NC(=O)C1CCC(=O)N1 +463851,Cc1ccccc1CC(C)(C)NC(=O)C1CCC(=O)N1,273.16085,[M-H]-,20.0,val,Cc1ccccc1CC(C)(C)NC(=O)C1CCC(=O)N1 +463852,Cc1ccccc1CC(C)(C)NC(=O)C1CCC(=O)N1,273.16085,[M-H]-,60.0,val,Cc1ccccc1CC(C)(C)NC(=O)C1CCC(=O)N1 +463853,Cc1ccccc1CC(C)(C)NC(=O)C1CCC(=O)N1,273.16085,[M-H]-,30.0,val,Cc1ccccc1CC(C)(C)NC(=O)C1CCC(=O)N1 +463854,Cc1ccccc1CC(C)(C)NC(=O)C1CCC(=O)N1,273.16085,[M-H]-,20.0,val,Cc1ccccc1CC(C)(C)NC(=O)C1CCC(=O)N1 +463855,Cc1c(CCNC(=O)C2CCNC(=O)C2)c(C)ccc1,319.16633,[M+FA]-,20.0,val,Cc1cccc(C)c1CCNC(=O)C1CCNC(=O)C1 +463856,Cc1c(CCNC(=O)C2CCNC(=O)C2)c(C)ccc1,319.16633,[M+FA]-,20.0,val,Cc1cccc(C)c1CCNC(=O)C1CCNC(=O)C1 +463857,Cc1c(CCNC(=O)C2CCNC(=O)C2)c(C)ccc1,319.16633,[M+FA]-,60.0,val,Cc1cccc(C)c1CCNC(=O)C1CCNC(=O)C1 +463858,Cc1c(CCNC(=O)C2CCNC(=O)C2)c(C)ccc1,319.16633,[M+FA]-,15.0,val,Cc1cccc(C)c1CCNC(=O)C1CCNC(=O)C1 +463859,Cc1c(CCNC(=O)C2CCNC(=O)C2)c(C)ccc1,319.16633,[M+FA]-,20.0,val,Cc1cccc(C)c1CCNC(=O)C1CCNC(=O)C1 +463860,Cc1ccccc1CC(C)(C)NC(=O)C1CCC(=O)N1,275.1754,[M+H]+,20.0,val,Cc1ccccc1CC(C)(C)NC(=O)C1CCC(=O)N1 +463861,Cc1ccccc1CC(C)(C)NC(=O)C1CCC(=O)N1,275.1754,[M+H]+,20.0,val,Cc1ccccc1CC(C)(C)NC(=O)C1CCC(=O)N1 +463862,Cc1ccccc1CC(C)(C)NC(=O)C1CCC(=O)N1,275.1754,[M+H]+,60.0,val,Cc1ccccc1CC(C)(C)NC(=O)C1CCC(=O)N1 +463863,Cc1ccccc1CC(C)(C)NC(=O)C1CCC(=O)N1,275.1754,[M+H]+,15.0,val,Cc1ccccc1CC(C)(C)NC(=O)C1CCC(=O)N1 +463864,Cc1ccccc1CC(C)(C)NC(=O)C1CCC(=O)N1,275.1754,[M+H]+,20.0,val,Cc1ccccc1CC(C)(C)NC(=O)C1CCC(=O)N1 +463865,Cc1c(CCNC(=O)C2CCNC(=O)C2)c(C)ccc1,275.1754,[M+H]+,20.0,val,Cc1cccc(C)c1CCNC(=O)C1CCNC(=O)C1 +463866,Cc1c(CCNC(=O)C2CCNC(=O)C2)c(C)ccc1,275.1754,[M+H]+,20.0,val,Cc1cccc(C)c1CCNC(=O)C1CCNC(=O)C1 +463867,Cc1c(CCNC(=O)C2CCNC(=O)C2)c(C)ccc1,275.1754,[M+H]+,60.0,val,Cc1cccc(C)c1CCNC(=O)C1CCNC(=O)C1 +463868,Cc1c(CCNC(=O)C2CCNC(=O)C2)c(C)ccc1,275.1754,[M+H]+,30.0,val,Cc1cccc(C)c1CCNC(=O)C1CCNC(=O)C1 +463869,Cc1c(CCNC(=O)C2CCNC(=O)C2)c(C)ccc1,275.1754,[M+H]+,20.0,val,Cc1cccc(C)c1CCNC(=O)C1CCNC(=O)C1 +463870,CCc1c(C)ccc(NC(=O)C2(C)CCC(=O)NC2)c1,275.1754,[M+H]+,20.0,val,CCc1cc(NC(=O)C2(C)CCC(=O)NC2)ccc1C +463871,CCc1c(C)ccc(NC(=O)C2(C)CCC(=O)NC2)c1,275.1754,[M+H]+,20.0,val,CCc1cc(NC(=O)C2(C)CCC(=O)NC2)ccc1C +463872,CCc1c(C)ccc(NC(=O)C2(C)CCC(=O)NC2)c1,275.1754,[M+H]+,60.0,val,CCc1cc(NC(=O)C2(C)CCC(=O)NC2)ccc1C +463873,CCc1c(C)ccc(NC(=O)C2(C)CCC(=O)NC2)c1,275.1754,[M+H]+,30.0,val,CCc1cc(NC(=O)C2(C)CCC(=O)NC2)ccc1C +463874,CCc1c(C)ccc(NC(=O)C2(C)CCC(=O)NC2)c1,275.1754,[M+H]+,20.0,val,CCc1cc(NC(=O)C2(C)CCC(=O)NC2)ccc1C +463875,O=C(NCC1CCOCC1)NC1(c2ccccc2)CC1,275.1754,[M+H]+,20.0,val,O=C(NCC1CCOCC1)NC1(c2ccccc2)CC1 +463876,O=C(NCC1CCOCC1)NC1(c2ccccc2)CC1,275.1754,[M+H]+,20.0,val,O=C(NCC1CCOCC1)NC1(c2ccccc2)CC1 +463877,O=C(NCC1CCOCC1)NC1(c2ccccc2)CC1,275.1754,[M+H]+,60.0,val,O=C(NCC1CCOCC1)NC1(c2ccccc2)CC1 +463878,O=C(NCC1CCOCC1)NC1(c2ccccc2)CC1,275.1754,[M+H]+,15.0,val,O=C(NCC1CCOCC1)NC1(c2ccccc2)CC1 +463879,O=C(NCC1CCOCC1)NC1(c2ccccc2)CC1,275.1754,[M+H]+,20.0,val,O=C(NCC1CCOCC1)NC1(c2ccccc2)CC1 +463880,COC1(CC(=O)N[C@@H]2Cc3ccccc3[C@H]2N)CCC1,275.1754,[M+H]+,20.0,val,COC1(CC(=O)N[C@@H]2Cc3ccccc3[C@H]2N)CCC1 +463881,COC1(CC(=O)N[C@@H]2Cc3ccccc3[C@H]2N)CCC1,275.1754,[M+H]+,20.0,val,COC1(CC(=O)N[C@@H]2Cc3ccccc3[C@H]2N)CCC1 +463882,COC1(CC(=O)N[C@@H]2Cc3ccccc3[C@H]2N)CCC1,275.1754,[M+H]+,60.0,val,COC1(CC(=O)N[C@@H]2Cc3ccccc3[C@H]2N)CCC1 +463883,COC1(CC(=O)N[C@@H]2Cc3ccccc3[C@H]2N)CCC1,275.1754,[M+H]+,15.0,val,COC1(CC(=O)N[C@@H]2Cc3ccccc3[C@H]2N)CCC1 +463884,COC1(CC(=O)N[C@@H]2Cc3ccccc3[C@H]2N)CCC1,275.1754,[M+H]+,20.0,val,COC1(CC(=O)N[C@@H]2Cc3ccccc3[C@H]2N)CCC1 +463885,N[C@@H]1CN(C(=O)C2CCOCC2)C[C@H]1c1ccccc1,275.1754,[M+H]+,20.0,val,N[C@@H]1CN(C(=O)C2CCOCC2)C[C@H]1c1ccccc1 +463886,N[C@@H]1CN(C(=O)C2CCOCC2)C[C@H]1c1ccccc1,275.1754,[M+H]+,20.0,val,N[C@@H]1CN(C(=O)C2CCOCC2)C[C@H]1c1ccccc1 +463887,N[C@@H]1CN(C(=O)C2CCOCC2)C[C@H]1c1ccccc1,275.1754,[M+H]+,60.0,val,N[C@@H]1CN(C(=O)C2CCOCC2)C[C@H]1c1ccccc1 +463888,N[C@@H]1CN(C(=O)C2CCOCC2)C[C@H]1c1ccccc1,275.1754,[M+H]+,30.0,val,N[C@@H]1CN(C(=O)C2CCOCC2)C[C@H]1c1ccccc1 +463889,N[C@@H]1CN(C(=O)C2CCOCC2)C[C@H]1c1ccccc1,275.1754,[M+H]+,20.0,val,N[C@@H]1CN(C(=O)C2CCOCC2)C[C@H]1c1ccccc1 +463890,N[C@@H]1CN(C(=O)C2CCOCC2)C[C@H]1c1ccccc1,275.1754,[M+H]+,60.0,val,N[C@@H]1CN(C(=O)C2CCOCC2)C[C@H]1c1ccccc1 +463891,N[C@@H]1CN(C(=O)C2CCOCC2)C[C@H]1c1ccccc1,275.1754,[M+H]+,30.0,val,N[C@@H]1CN(C(=O)C2CCOCC2)C[C@H]1c1ccccc1 +463892,N[C@@H]1CN(C(=O)C2CCOCC2)C[C@H]1c1ccccc1,275.1754,[M+H]+,20.0,val,N[C@@H]1CN(C(=O)C2CCOCC2)C[C@H]1c1ccccc1 +463893,CC[C@@H](C)[C@@H](CO)NC(=O)c1cc2c(cc1)ccn2C,275.1754,[M+H]+,20.0,val,CC[C@@H](C)[C@@H](CO)NC(=O)c1ccc2ccn(C)c2c1 +463894,CC[C@@H](C)[C@@H](CO)NC(=O)c1cc2c(cc1)ccn2C,275.1754,[M+H]+,20.0,val,CC[C@@H](C)[C@@H](CO)NC(=O)c1ccc2ccn(C)c2c1 +463895,CC[C@@H](C)[C@@H](CO)NC(=O)c1cc2c(cc1)ccn2C,275.1754,[M+H]+,60.0,val,CC[C@@H](C)[C@@H](CO)NC(=O)c1ccc2ccn(C)c2c1 +463896,CC[C@@H](C)[C@@H](CO)NC(=O)c1cc2c(cc1)ccn2C,275.1754,[M+H]+,15.0,val,CC[C@@H](C)[C@@H](CO)NC(=O)c1ccc2ccn(C)c2c1 +463897,CC[C@@H](C)[C@@H](CO)NC(=O)c1cc2c(cc1)ccn2C,275.1754,[M+H]+,20.0,val,CC[C@@H](C)[C@@H](CO)NC(=O)c1ccc2ccn(C)c2c1 +463898,COc1cc(OC2C(C)(C)C(N)C2(C)C)ccc1C#N,275.1754,[M+H]+,20.0,val,COc1cc(OC2C(C)(C)C(N)C2(C)C)ccc1C#N +463899,COc1cc(OC2C(C)(C)C(N)C2(C)C)ccc1C#N,275.1754,[M+H]+,20.0,val,COc1cc(OC2C(C)(C)C(N)C2(C)C)ccc1C#N +463900,COc1cc(OC2C(C)(C)C(N)C2(C)C)ccc1C#N,275.1754,[M+H]+,30.0,val,COc1cc(OC2C(C)(C)C(N)C2(C)C)ccc1C#N +463901,COc1cc(OC2C(C)(C)C(N)C2(C)C)ccc1C#N,275.1754,[M+H]+,60.0,val,COc1cc(OC2C(C)(C)C(N)C2(C)C)ccc1C#N +463902,COc1cc(OC2C(C)(C)C(N)C2(C)C)ccc1C#N,275.1754,[M+H]+,15.0,val,COc1cc(OC2C(C)(C)C(N)C2(C)C)ccc1C#N +463903,COc1cc(OC2C(C)(C)C(N)C2(C)C)ccc1C#N,275.1754,[M+H]+,20.0,val,COc1cc(OC2C(C)(C)C(N)C2(C)C)ccc1C#N +463904,COc1cc(OC2C(C)(C)C(N)C2(C)C)ccc1C#N,275.1754,[M+H]+,20.0,val,COc1cc(OC2C(C)(C)C(N)C2(C)C)ccc1C#N +463905,COc1cc(OC2C(C)(C)C(N)C2(C)C)ccc1C#N,275.1754,[M+H]+,60.0,val,COc1cc(OC2C(C)(C)C(N)C2(C)C)ccc1C#N +463906,NC12CCCC(NC(=O)OCc3ccccc3)(CC1)C2,275.1754,[M+H]+,20.0,val,NC12CCCC(NC(=O)OCc3ccccc3)(CC1)C2 +463907,NC12CCCC(NC(=O)OCc3ccccc3)(CC1)C2,275.1754,[M+H]+,20.0,val,NC12CCCC(NC(=O)OCc3ccccc3)(CC1)C2 +463908,NC12CCCC(NC(=O)OCc3ccccc3)(CC1)C2,275.1754,[M+H]+,60.0,val,NC12CCCC(NC(=O)OCc3ccccc3)(CC1)C2 +463909,NC12CCCC(NC(=O)OCc3ccccc3)(CC1)C2,275.1754,[M+H]+,30.0,val,NC12CCCC(NC(=O)OCc3ccccc3)(CC1)C2 +463910,NC12CCCC(NC(=O)OCc3ccccc3)(CC1)C2,275.1754,[M+H]+,20.0,val,NC12CCCC(NC(=O)OCc3ccccc3)(CC1)C2 +463911,NC12CCCC(NC(=O)OCc3ccccc3)(CC1)C2,275.1754,[M+H]+,30.0,val,NC12CCCC(NC(=O)OCc3ccccc3)(CC1)C2 +463912,NC12CCCC(NC(=O)OCc3ccccc3)(CC1)C2,275.1754,[M+H]+,20.0,val,NC12CCCC(NC(=O)OCc3ccccc3)(CC1)C2 +463913,NC12CCCC(NC(=O)OCc3ccccc3)(CC1)C2,275.1754,[M+H]+,60.0,val,NC12CCCC(NC(=O)OCc3ccccc3)(CC1)C2 +463914,CC(=O)N1CCCC(C(=O)NS(=O)(=O)c2cc(C)c(C)cc2)C1,337.12275,[M-H]-,20.0,val,CC(=O)N1CCCC(C(=O)NS(=O)(=O)c2ccc(C)c(C)c2)C1 +463915,CC(=O)N1CCCC(C(=O)NS(=O)(=O)c2cc(C)c(C)cc2)C1,337.12275,[M-H]-,20.0,val,CC(=O)N1CCCC(C(=O)NS(=O)(=O)c2ccc(C)c(C)c2)C1 +463916,CC(=O)N1CCCC(C(=O)NS(=O)(=O)c2cc(C)c(C)cc2)C1,337.12275,[M-H]-,60.0,val,CC(=O)N1CCCC(C(=O)NS(=O)(=O)c2ccc(C)c(C)c2)C1 +463917,CC(=O)N1CCCC(C(=O)NS(=O)(=O)c2cc(C)c(C)cc2)C1,337.12275,[M-H]-,20.0,val,CC(=O)N1CCCC(C(=O)NS(=O)(=O)c2ccc(C)c(C)c2)C1 +463918,CC(=O)N1CCCC(C(=O)NS(=O)(=O)c2cc(C)c(C)cc2)C1,337.12275,[M-H]-,45.0,val,CC(=O)N1CCCC(C(=O)NS(=O)(=O)c2ccc(C)c(C)c2)C1 +463919,CC(=O)N1CCCC(C(=O)NS(=O)(=O)c2cc(C)c(C)cc2)C1,337.12275,[M-H]-,60.0,val,CC(=O)N1CCCC(C(=O)NS(=O)(=O)c2ccc(C)c(C)c2)C1 +463920,CC(=O)N1CCCC(C(=O)NS(=O)(=O)c2cc(C)c(C)cc2)C1,337.12275,[M-H]-,20.0,val,CC(=O)N1CCCC(C(=O)NS(=O)(=O)c2ccc(C)c(C)c2)C1 +463921,O=C(O)C1CCCN(S(=O)(=O)N(Cc2ccccc2)C2CC2)C1,337.12275,[M-H]-,20.0,val,O=C(O)C1CCCN(S(=O)(=O)N(Cc2ccccc2)C2CC2)C1 +463922,O=C(O)C1CCCN(S(=O)(=O)N(Cc2ccccc2)C2CC2)C1,337.12275,[M-H]-,20.0,val,O=C(O)C1CCCN(S(=O)(=O)N(Cc2ccccc2)C2CC2)C1 +463923,O=C(O)C1CCCN(S(=O)(=O)N(Cc2ccccc2)C2CC2)C1,337.12275,[M-H]-,60.0,val,O=C(O)C1CCCN(S(=O)(=O)N(Cc2ccccc2)C2CC2)C1 +463924,O=C(O)C1CCCN(S(=O)(=O)N(Cc2ccccc2)C2CC2)C1,337.12275,[M-H]-,30.0,val,O=C(O)C1CCCN(S(=O)(=O)N(Cc2ccccc2)C2CC2)C1 +463925,O=C(O)C1CCCN(S(=O)(=O)N(Cc2ccccc2)C2CC2)C1,337.12275,[M-H]-,20.0,val,O=C(O)C1CCCN(S(=O)(=O)N(Cc2ccccc2)C2CC2)C1 +463926,O=C(O)C1CCCN(S(=O)(=O)N(Cc2ccccc2)C2CC2)C1,337.12275,[M-H]-,60.0,val,O=C(O)C1CCCN(S(=O)(=O)N(Cc2ccccc2)C2CC2)C1 +463927,O=C(O)C1CCCN(S(=O)(=O)N(Cc2ccccc2)C2CC2)C1,337.12275,[M-H]-,30.0,val,O=C(O)C1CCCN(S(=O)(=O)N(Cc2ccccc2)C2CC2)C1 +463928,O=C(O)C1CCCN(S(=O)(=O)N(Cc2ccccc2)C2CC2)C1,337.12275,[M-H]-,20.0,val,O=C(O)C1CCCN(S(=O)(=O)N(Cc2ccccc2)C2CC2)C1 +463929,O=C(O)C1CCCN(S(=O)(=O)N(Cc2ccccc2)C2CC2)C1,373.09943,[M+Cl]-,20.0,val,O=C(O)C1CCCN(S(=O)(=O)N(Cc2ccccc2)C2CC2)C1 +463930,O=C(O)C1CCCN(S(=O)(=O)N(Cc2ccccc2)C2CC2)C1,373.09943,[M+Cl]-,20.0,val,O=C(O)C1CCCN(S(=O)(=O)N(Cc2ccccc2)C2CC2)C1 +463931,O=C(O)C1CCCN(S(=O)(=O)N(Cc2ccccc2)C2CC2)C1,373.09943,[M+Cl]-,60.0,val,O=C(O)C1CCCN(S(=O)(=O)N(Cc2ccccc2)C2CC2)C1 +463932,O=C(O)C1CCCN(S(=O)(=O)N(Cc2ccccc2)C2CC2)C1,373.09943,[M+Cl]-,15.0,val,O=C(O)C1CCCN(S(=O)(=O)N(Cc2ccccc2)C2CC2)C1 +463933,O=C(O)C1CCCN(S(=O)(=O)N(Cc2ccccc2)C2CC2)C1,373.09943,[M+Cl]-,20.0,val,O=C(O)C1CCCN(S(=O)(=O)N(Cc2ccccc2)C2CC2)C1 +463934,O=C(O)C1CCCN(S(=O)(=O)N(Cc2ccccc2)C2CC2)C1,383.12823,[M+FA]-,20.0,val,O=C(O)C1CCCN(S(=O)(=O)N(Cc2ccccc2)C2CC2)C1 +463935,O=C(O)C1CCCN(S(=O)(=O)N(Cc2ccccc2)C2CC2)C1,383.12823,[M+FA]-,20.0,val,O=C(O)C1CCCN(S(=O)(=O)N(Cc2ccccc2)C2CC2)C1 +463936,O=C(O)C1CCCN(S(=O)(=O)N(Cc2ccccc2)C2CC2)C1,383.12823,[M+FA]-,60.0,val,O=C(O)C1CCCN(S(=O)(=O)N(Cc2ccccc2)C2CC2)C1 +463937,O=C(O)C1CCCN(S(=O)(=O)N(Cc2ccccc2)C2CC2)C1,383.12823,[M+FA]-,15.0,val,O=C(O)C1CCCN(S(=O)(=O)N(Cc2ccccc2)C2CC2)C1 +463938,O=C(O)C1CCCN(S(=O)(=O)N(Cc2ccccc2)C2CC2)C1,383.12823,[M+FA]-,20.0,val,O=C(O)C1CCCN(S(=O)(=O)N(Cc2ccccc2)C2CC2)C1 +463939,O=C1CCCc2c(ccc(S(=O)(=O)NC3CCC(O)CC3)c2)N1,337.12275,[M-H]-,20.0,val,O=C1CCCc2cc(S(=O)(=O)NC3CCC(O)CC3)ccc2N1 +463940,O=C1CCCc2c(ccc(S(=O)(=O)NC3CCC(O)CC3)c2)N1,337.12275,[M-H]-,20.0,val,O=C1CCCc2cc(S(=O)(=O)NC3CCC(O)CC3)ccc2N1 +463941,O=C1CCCc2c(ccc(S(=O)(=O)NC3CCC(O)CC3)c2)N1,337.12275,[M-H]-,60.0,val,O=C1CCCc2cc(S(=O)(=O)NC3CCC(O)CC3)ccc2N1 +463942,O=C1CCCc2c(ccc(S(=O)(=O)NC3CCC(O)CC3)c2)N1,337.12275,[M-H]-,20.0,val,O=C1CCCc2cc(S(=O)(=O)NC3CCC(O)CC3)ccc2N1 +463943,O=C1CCCc2c(ccc(S(=O)(=O)NC3CCC(O)CC3)c2)N1,337.12275,[M-H]-,60.0,val,O=C1CCCc2cc(S(=O)(=O)NC3CCC(O)CC3)ccc2N1 +463944,O=C(O)C1CCCN(S(=O)(=O)N(Cc2ccccc2)C2CC2)C1,339.1373,[M+H]+,20.0,val,O=C(O)C1CCCN(S(=O)(=O)N(Cc2ccccc2)C2CC2)C1 +463945,O=C(O)C1CCCN(S(=O)(=O)N(Cc2ccccc2)C2CC2)C1,339.1373,[M+H]+,20.0,val,O=C(O)C1CCCN(S(=O)(=O)N(Cc2ccccc2)C2CC2)C1 +463946,O=C(O)C1CCCN(S(=O)(=O)N(Cc2ccccc2)C2CC2)C1,339.1373,[M+H]+,60.0,val,O=C(O)C1CCCN(S(=O)(=O)N(Cc2ccccc2)C2CC2)C1 +463947,O=C(O)C1CCCN(S(=O)(=O)N(Cc2ccccc2)C2CC2)C1,339.1373,[M+H]+,15.0,val,O=C(O)C1CCCN(S(=O)(=O)N(Cc2ccccc2)C2CC2)C1 +463948,O=C(O)C1CCCN(S(=O)(=O)N(Cc2ccccc2)C2CC2)C1,339.1373,[M+H]+,20.0,val,O=C(O)C1CCCN(S(=O)(=O)N(Cc2ccccc2)C2CC2)C1 +463949,C=C1CCN(C(=O)c2cc(S(=O)(=O)N(C)C)c(OC)cc2)CC1,339.1373,[M+H]+,20.0,val,C=C1CCN(C(=O)c2ccc(OC)c(S(=O)(=O)N(C)C)c2)CC1 +463950,C=C1CCN(C(=O)c2cc(S(=O)(=O)N(C)C)c(OC)cc2)CC1,339.1373,[M+H]+,20.0,val,C=C1CCN(C(=O)c2ccc(OC)c(S(=O)(=O)N(C)C)c2)CC1 +463951,C=C1CCN(C(=O)c2cc(S(=O)(=O)N(C)C)c(OC)cc2)CC1,339.1373,[M+H]+,60.0,val,C=C1CCN(C(=O)c2ccc(OC)c(S(=O)(=O)N(C)C)c2)CC1 +463952,C=C1CCN(C(=O)c2cc(S(=O)(=O)N(C)C)c(OC)cc2)CC1,339.1373,[M+H]+,30.0,val,C=C1CCN(C(=O)c2ccc(OC)c(S(=O)(=O)N(C)C)c2)CC1 +463953,C=C1CCN(C(=O)c2cc(S(=O)(=O)N(C)C)c(OC)cc2)CC1,339.1373,[M+H]+,20.0,val,C=C1CCN(C(=O)c2ccc(OC)c(S(=O)(=O)N(C)C)c2)CC1 +463954,C=C1CCN(C(=O)c2cc(S(=O)(=O)N(C)C)c(OC)cc2)CC1,339.1373,[M+H]+,60.0,val,C=C1CCN(C(=O)c2ccc(OC)c(S(=O)(=O)N(C)C)c2)CC1 +463955,C=C1CCN(C(=O)c2cc(S(=O)(=O)N(C)C)c(OC)cc2)CC1,339.1373,[M+H]+,30.0,val,C=C1CCN(C(=O)c2ccc(OC)c(S(=O)(=O)N(C)C)c2)CC1 +463956,C=C1CCN(C(=O)c2cc(S(=O)(=O)N(C)C)c(OC)cc2)CC1,339.1373,[M+H]+,20.0,val,C=C1CCN(C(=O)c2ccc(OC)c(S(=O)(=O)N(C)C)c2)CC1 +463957,COc1c(C)cc(S(=O)(=O)N2CCN(C(=O)C3CC3)C2)cc1C,339.1373,[M+H]+,20.0,val,COc1c(C)cc(S(=O)(=O)N2CCN(C(=O)C3CC3)C2)cc1C +463958,COc1c(C)cc(S(=O)(=O)N2CCN(C(=O)C3CC3)C2)cc1C,339.1373,[M+H]+,20.0,val,COc1c(C)cc(S(=O)(=O)N2CCN(C(=O)C3CC3)C2)cc1C +463959,COc1c(C)cc(S(=O)(=O)N2CCN(C(=O)C3CC3)C2)cc1C,339.1373,[M+H]+,60.0,val,COc1c(C)cc(S(=O)(=O)N2CCN(C(=O)C3CC3)C2)cc1C +463960,COc1c(C)cc(S(=O)(=O)N2CCN(C(=O)C3CC3)C2)cc1C,339.1373,[M+H]+,15.0,val,COc1c(C)cc(S(=O)(=O)N2CCN(C(=O)C3CC3)C2)cc1C +463961,COc1c(C)cc(S(=O)(=O)N2CCN(C(=O)C3CC3)C2)cc1C,339.1373,[M+H]+,20.0,val,COc1c(C)cc(S(=O)(=O)N2CCN(C(=O)C3CC3)C2)cc1C +463962,CC(=O)N1CCCC(C(=O)NS(=O)(=O)c2cc(C)c(C)cc2)C1,339.1373,[M+H]+,20.0,val,CC(=O)N1CCCC(C(=O)NS(=O)(=O)c2ccc(C)c(C)c2)C1 +463963,CC(=O)N1CCCC(C(=O)NS(=O)(=O)c2cc(C)c(C)cc2)C1,339.1373,[M+H]+,20.0,val,CC(=O)N1CCCC(C(=O)NS(=O)(=O)c2ccc(C)c(C)c2)C1 +463964,CC(=O)N1CCCC(C(=O)NS(=O)(=O)c2cc(C)c(C)cc2)C1,339.1373,[M+H]+,60.0,val,CC(=O)N1CCCC(C(=O)NS(=O)(=O)c2ccc(C)c(C)c2)C1 +463965,CC(=O)N1CCCC(C(=O)NS(=O)(=O)c2cc(C)c(C)cc2)C1,339.1373,[M+H]+,15.0,val,CC(=O)N1CCCC(C(=O)NS(=O)(=O)c2ccc(C)c(C)c2)C1 +463966,CC(=O)N1CCCC(C(=O)NS(=O)(=O)c2cc(C)c(C)cc2)C1,339.1373,[M+H]+,20.0,val,CC(=O)N1CCCC(C(=O)NS(=O)(=O)c2ccc(C)c(C)c2)C1 +463967,COCCCNS(=O)(=O)c1cc2c3c(c1)C(C)C(=O)N3CCC2,337.12275,[M-H]-,20.0,val,COCCCNS(=O)(=O)c1cc2c3c(c1)C(C)C(=O)N3CCC2 +463968,COCCCNS(=O)(=O)c1cc2c3c(c1)C(C)C(=O)N3CCC2,337.12275,[M-H]-,20.0,val,COCCCNS(=O)(=O)c1cc2c3c(c1)C(C)C(=O)N3CCC2 +463969,COCCCNS(=O)(=O)c1cc2c3c(c1)C(C)C(=O)N3CCC2,337.12275,[M-H]-,60.0,val,COCCCNS(=O)(=O)c1cc2c3c(c1)C(C)C(=O)N3CCC2 +463970,COCCCNS(=O)(=O)c1cc2c3c(c1)C(C)C(=O)N3CCC2,337.12275,[M-H]-,20.0,val,COCCCNS(=O)(=O)c1cc2c3c(c1)C(C)C(=O)N3CCC2 +463971,COCCCNS(=O)(=O)c1cc2c3c(c1)C(C)C(=O)N3CCC2,337.12275,[M-H]-,45.0,val,COCCCNS(=O)(=O)c1cc2c3c(c1)C(C)C(=O)N3CCC2 +463972,COc1c(CN2CCOCC2)cc(C2NC(C(=O)O)CS2)cc1,339.1373,[M+H]+,20.0,val,COc1ccc(C2NC(C(=O)O)CS2)cc1CN1CCOCC1 +463973,COc1c(CN2CCOCC2)cc(C2NC(C(=O)O)CS2)cc1,339.1373,[M+H]+,20.0,val,COc1ccc(C2NC(C(=O)O)CS2)cc1CN1CCOCC1 +463974,COc1c(CN2CCOCC2)cc(C2NC(C(=O)O)CS2)cc1,339.1373,[M+H]+,60.0,val,COc1ccc(C2NC(C(=O)O)CS2)cc1CN1CCOCC1 +463975,COc1c(CN2CCOCC2)cc(C2NC(C(=O)O)CS2)cc1,339.1373,[M+H]+,30.0,val,COc1ccc(C2NC(C(=O)O)CS2)cc1CN1CCOCC1 +463976,COc1c(CN2CCOCC2)cc(C2NC(C(=O)O)CS2)cc1,339.1373,[M+H]+,20.0,val,COc1ccc(C2NC(C(=O)O)CS2)cc1CN1CCOCC1 +463977,CSCCC(NC(=O)CCNC(=O)c1ccc(C)cc1)C(=O)O,337.12275,[M-H]-,20.0,val,CSCCC(NC(=O)CCNC(=O)c1ccc(C)cc1)C(=O)O +463978,CSCCC(NC(=O)CCNC(=O)c1ccc(C)cc1)C(=O)O,337.12275,[M-H]-,20.0,val,CSCCC(NC(=O)CCNC(=O)c1ccc(C)cc1)C(=O)O +463979,CSCCC(NC(=O)CCNC(=O)c1ccc(C)cc1)C(=O)O,337.12275,[M-H]-,60.0,val,CSCCC(NC(=O)CCNC(=O)c1ccc(C)cc1)C(=O)O +463980,CSCCC(NC(=O)CCNC(=O)c1ccc(C)cc1)C(=O)O,337.12275,[M-H]-,30.0,val,CSCCC(NC(=O)CCNC(=O)c1ccc(C)cc1)C(=O)O +463981,CSCCC(NC(=O)CCNC(=O)c1ccc(C)cc1)C(=O)O,337.12275,[M-H]-,20.0,val,CSCCC(NC(=O)CCNC(=O)c1ccc(C)cc1)C(=O)O +463982,CSCCC(NC(=O)CCNC(=O)c1ccc(C)cc1)C(=O)O,339.1373,[M+H]+,20.0,val,CSCCC(NC(=O)CCNC(=O)c1ccc(C)cc1)C(=O)O +463983,CSCCC(NC(=O)CCNC(=O)c1ccc(C)cc1)C(=O)O,339.1373,[M+H]+,20.0,val,CSCCC(NC(=O)CCNC(=O)c1ccc(C)cc1)C(=O)O +463984,CSCCC(NC(=O)CCNC(=O)c1ccc(C)cc1)C(=O)O,339.1373,[M+H]+,30.0,val,CSCCC(NC(=O)CCNC(=O)c1ccc(C)cc1)C(=O)O +463985,CSCCC(NC(=O)CCNC(=O)c1ccc(C)cc1)C(=O)O,339.1373,[M+H]+,60.0,val,CSCCC(NC(=O)CCNC(=O)c1ccc(C)cc1)C(=O)O +463986,CSCCC(NC(=O)CCNC(=O)c1ccc(C)cc1)C(=O)O,339.1373,[M+H]+,15.0,val,CSCCC(NC(=O)CCNC(=O)c1ccc(C)cc1)C(=O)O +463987,CSCCC(NC(=O)CCNC(=O)c1ccc(C)cc1)C(=O)O,339.1373,[M+H]+,20.0,val,CSCCC(NC(=O)CCNC(=O)c1ccc(C)cc1)C(=O)O +463988,CSCCC(NC(=O)CCNC(=O)c1ccc(C)cc1)C(=O)O,339.1373,[M+H]+,60.0,val,CSCCC(NC(=O)CCNC(=O)c1ccc(C)cc1)C(=O)O +463989,CSCCC(NC(=O)CCNC(=O)c1ccc(C)cc1)C(=O)O,339.1373,[M+H]+,20.0,val,CSCCC(NC(=O)CCNC(=O)c1ccc(C)cc1)C(=O)O +463990,CC(C)CS(=O)(=O)C1CN(C(=O)CNC(=O)c2ccccc2)C1,337.12275,[M-H]-,20.0,val,CC(C)CS(=O)(=O)C1CN(C(=O)CNC(=O)c2ccccc2)C1 +463991,CC(C)CS(=O)(=O)C1CN(C(=O)CNC(=O)c2ccccc2)C1,337.12275,[M-H]-,20.0,val,CC(C)CS(=O)(=O)C1CN(C(=O)CNC(=O)c2ccccc2)C1 +463992,CC(C)CS(=O)(=O)C1CN(C(=O)CNC(=O)c2ccccc2)C1,337.12275,[M-H]-,15.0,val,CC(C)CS(=O)(=O)C1CN(C(=O)CNC(=O)c2ccccc2)C1 +463993,CC(C)CS(=O)(=O)C1CN(C(=O)CNC(=O)c2ccccc2)C1,337.12275,[M-H]-,60.0,val,CC(C)CS(=O)(=O)C1CN(C(=O)CNC(=O)c2ccccc2)C1 +463994,CC(C)CS(=O)(=O)C1CN(C(=O)CNC(=O)c2ccccc2)C1,337.12275,[M-H]-,30.0,val,CC(C)CS(=O)(=O)C1CN(C(=O)CNC(=O)c2ccccc2)C1 +463995,CC(C)CS(=O)(=O)C1CN(C(=O)CNC(=O)c2ccccc2)C1,337.12275,[M-H]-,20.0,val,CC(C)CS(=O)(=O)C1CN(C(=O)CNC(=O)c2ccccc2)C1 +463996,CC(C)CS(=O)(=O)C1CN(C(=O)CNC(=O)c2ccccc2)C1,337.12275,[M-H]-,20.0,val,CC(C)CS(=O)(=O)C1CN(C(=O)CNC(=O)c2ccccc2)C1 +463997,CC(C)CS(=O)(=O)C1CN(C(=O)CNC(=O)c2ccccc2)C1,337.12275,[M-H]-,60.0,val,CC(C)CS(=O)(=O)C1CN(C(=O)CNC(=O)c2ccccc2)C1 +463998,CC(C)CS(=O)(=O)C1CN(C(=O)CNC(=O)c2ccccc2)C1,373.09943,[M+Cl]-,20.0,val,CC(C)CS(=O)(=O)C1CN(C(=O)CNC(=O)c2ccccc2)C1 +463999,CC(C)CS(=O)(=O)C1CN(C(=O)CNC(=O)c2ccccc2)C1,373.09943,[M+Cl]-,20.0,val,CC(C)CS(=O)(=O)C1CN(C(=O)CNC(=O)c2ccccc2)C1 +464000,CC(C)CS(=O)(=O)C1CN(C(=O)CNC(=O)c2ccccc2)C1,373.09943,[M+Cl]-,15.0,val,CC(C)CS(=O)(=O)C1CN(C(=O)CNC(=O)c2ccccc2)C1 +464001,CC(C)CS(=O)(=O)C1CN(C(=O)CNC(=O)c2ccccc2)C1,383.12823,[M+FA]-,20.0,val,CC(C)CS(=O)(=O)C1CN(C(=O)CNC(=O)c2ccccc2)C1 +464002,CC(C)CS(=O)(=O)C1CN(C(=O)CNC(=O)c2ccccc2)C1,383.12823,[M+FA]-,20.0,val,CC(C)CS(=O)(=O)C1CN(C(=O)CNC(=O)c2ccccc2)C1 +464003,CC(C)CS(=O)(=O)C1CN(C(=O)CNC(=O)c2ccccc2)C1,383.12823,[M+FA]-,60.0,val,CC(C)CS(=O)(=O)C1CN(C(=O)CNC(=O)c2ccccc2)C1 +464004,CC(C)CS(=O)(=O)C1CN(C(=O)CNC(=O)c2ccccc2)C1,383.12823,[M+FA]-,15.0,val,CC(C)CS(=O)(=O)C1CN(C(=O)CNC(=O)c2ccccc2)C1 +464005,CC(C)CS(=O)(=O)C1CN(C(=O)CNC(=O)c2ccccc2)C1,383.12823,[M+FA]-,20.0,val,CC(C)CS(=O)(=O)C1CN(C(=O)CNC(=O)c2ccccc2)C1 +464006,CC(C)CS(=O)(=O)C1CN(C(=O)CNC(=O)c2ccccc2)C1,383.12823,[M+FA]-,20.0,val,CC(C)CS(=O)(=O)C1CN(C(=O)CNC(=O)c2ccccc2)C1 +464007,CC(C)CS(=O)(=O)C1CN(C(=O)CNC(=O)c2ccccc2)C1,383.12823,[M+FA]-,15.0,val,CC(C)CS(=O)(=O)C1CN(C(=O)CNC(=O)c2ccccc2)C1 +464008,CC(C)CS(=O)(=O)C1CN(C(=O)CNC(=O)c2ccccc2)C1,383.12823,[M+FA]-,60.0,val,CC(C)CS(=O)(=O)C1CN(C(=O)CNC(=O)c2ccccc2)C1 +464009,COc1ccc(S(=O)(=O)NCCC(O)c2cccn2C)c(C)c1,337.12275,[M-H]-,20.0,val,COc1ccc(S(=O)(=O)NCCC(O)c2cccn2C)c(C)c1 +464010,COc1ccc(S(=O)(=O)NCCC(O)c2cccn2C)c(C)c1,337.12275,[M-H]-,20.0,val,COc1ccc(S(=O)(=O)NCCC(O)c2cccn2C)c(C)c1 +464011,COc1ccc(S(=O)(=O)NCCC(O)c2cccn2C)c(C)c1,337.12275,[M-H]-,45.0,val,COc1ccc(S(=O)(=O)NCCC(O)c2cccn2C)c(C)c1 +464012,COc1ccc(S(=O)(=O)NCCC(O)c2cccn2C)c(C)c1,337.12275,[M-H]-,60.0,val,COc1ccc(S(=O)(=O)NCCC(O)c2cccn2C)c(C)c1 +464013,COc1ccc(S(=O)(=O)NCCC(O)c2cccn2C)c(C)c1,337.12275,[M-H]-,20.0,val,COc1ccc(S(=O)(=O)NCCC(O)c2cccn2C)c(C)c1 +464014,COc1cc(C(=O)NC(=S)N2CCCCC2)cc(OC)c1OC,337.12275,[M-H]-,20.0,val,COc1cc(C(=O)NC(=S)N2CCCCC2)cc(OC)c1OC +464015,COc1cc(C(=O)NC(=S)N2CCCCC2)cc(OC)c1OC,337.12275,[M-H]-,20.0,val,COc1cc(C(=O)NC(=S)N2CCCCC2)cc(OC)c1OC +464016,COc1cc(C(=O)NC(=S)N2CCCCC2)cc(OC)c1OC,337.12275,[M-H]-,45.0,val,COc1cc(C(=O)NC(=S)N2CCCCC2)cc(OC)c1OC +464017,COc1cc(C(=O)NC(=S)N2CCCCC2)cc(OC)c1OC,337.12275,[M-H]-,60.0,val,COc1cc(C(=O)NC(=S)N2CCCCC2)cc(OC)c1OC +464018,COc1cc(C(=O)NC(=S)N2CCCCC2)cc(OC)c1OC,337.12275,[M-H]-,20.0,val,COc1cc(C(=O)NC(=S)N2CCCCC2)cc(OC)c1OC +464019,CN1CCOc2ccc(NS(=O)(=O)C3CCCCC3)cc2C1=O,337.12275,[M-H]-,20.0,val,CN1CCOc2ccc(NS(=O)(=O)C3CCCCC3)cc2C1=O +464020,CN1CCOc2ccc(NS(=O)(=O)C3CCCCC3)cc2C1=O,337.12275,[M-H]-,20.0,val,CN1CCOc2ccc(NS(=O)(=O)C3CCCCC3)cc2C1=O +464021,CN1CCOc2ccc(NS(=O)(=O)C3CCCCC3)cc2C1=O,337.12275,[M-H]-,45.0,val,CN1CCOc2ccc(NS(=O)(=O)C3CCCCC3)cc2C1=O +464022,CN1CCOc2ccc(NS(=O)(=O)C3CCCCC3)cc2C1=O,337.12275,[M-H]-,60.0,val,CN1CCOc2ccc(NS(=O)(=O)C3CCCCC3)cc2C1=O +464023,CN1CCOc2ccc(NS(=O)(=O)C3CCCCC3)cc2C1=O,337.12275,[M-H]-,20.0,val,CN1CCOc2ccc(NS(=O)(=O)C3CCCCC3)cc2C1=O +464024,CCOc1ccc(S(=O)(=O)NCC(O)c2cccn2C)cc1C,337.12275,[M-H]-,20.0,val,CCOc1ccc(S(=O)(=O)NCC(O)c2cccn2C)cc1C +464025,CCOc1ccc(S(=O)(=O)NCC(O)c2cccn2C)cc1C,337.12275,[M-H]-,20.0,val,CCOc1ccc(S(=O)(=O)NCC(O)c2cccn2C)cc1C +464026,CCOc1ccc(S(=O)(=O)NCC(O)c2cccn2C)cc1C,337.12275,[M-H]-,45.0,val,CCOc1ccc(S(=O)(=O)NCC(O)c2cccn2C)cc1C +464027,CCOc1ccc(S(=O)(=O)NCC(O)c2cccn2C)cc1C,337.12275,[M-H]-,60.0,val,CCOc1ccc(S(=O)(=O)NCC(O)c2cccn2C)cc1C +464028,CCOc1ccc(S(=O)(=O)NCC(O)c2cccn2C)cc1C,337.12275,[M-H]-,20.0,val,CCOc1ccc(S(=O)(=O)NCC(O)c2cccn2C)cc1C +464029,CC(=O)NCC(=O)N1CCC(S(=O)(=O)Cc2ccccc2)CC1,337.12275,[M-H]-,20.0,val,CC(=O)NCC(=O)N1CCC(S(=O)(=O)Cc2ccccc2)CC1 +464030,CC(=O)NCC(=O)N1CCC(S(=O)(=O)Cc2ccccc2)CC1,337.12275,[M-H]-,20.0,val,CC(=O)NCC(=O)N1CCC(S(=O)(=O)Cc2ccccc2)CC1 +464031,CC(=O)NCC(=O)N1CCC(S(=O)(=O)Cc2ccccc2)CC1,337.12275,[M-H]-,60.0,val,CC(=O)NCC(=O)N1CCC(S(=O)(=O)Cc2ccccc2)CC1 +464032,CC(=O)NCC(=O)N1CCC(S(=O)(=O)Cc2ccccc2)CC1,337.12275,[M-H]-,15.0,val,CC(=O)NCC(=O)N1CCC(S(=O)(=O)Cc2ccccc2)CC1 +464033,CC(=O)NCC(=O)N1CCC(S(=O)(=O)Cc2ccccc2)CC1,337.12275,[M-H]-,20.0,val,CC(=O)NCC(=O)N1CCC(S(=O)(=O)Cc2ccccc2)CC1 +464034,CC(=O)NCC(=O)N1CCC(S(=O)(=O)Cc2ccccc2)CC1,383.12823,[M+FA]-,20.0,val,CC(=O)NCC(=O)N1CCC(S(=O)(=O)Cc2ccccc2)CC1 +464035,CC(=O)NCC(=O)N1CCC(S(=O)(=O)Cc2ccccc2)CC1,383.12823,[M+FA]-,20.0,val,CC(=O)NCC(=O)N1CCC(S(=O)(=O)Cc2ccccc2)CC1 +464036,CC(=O)NCC(=O)N1CCC(S(=O)(=O)Cc2ccccc2)CC1,383.12823,[M+FA]-,60.0,val,CC(=O)NCC(=O)N1CCC(S(=O)(=O)Cc2ccccc2)CC1 +464037,CC(=O)NCC(=O)N1CCC(S(=O)(=O)Cc2ccccc2)CC1,383.12823,[M+FA]-,15.0,val,CC(=O)NCC(=O)N1CCC(S(=O)(=O)Cc2ccccc2)CC1 +464038,CC(=O)NCC(=O)N1CCC(S(=O)(=O)Cc2ccccc2)CC1,383.12823,[M+FA]-,20.0,val,CC(=O)NCC(=O)N1CCC(S(=O)(=O)Cc2ccccc2)CC1 +464039,CC(=O)NCC(=O)N1CCC(S(=O)(=O)Cc2ccccc2)CC1,383.12823,[M+FA]-,20.0,val,CC(=O)NCC(=O)N1CCC(S(=O)(=O)Cc2ccccc2)CC1 +464040,CC(=O)NCC(=O)N1CCC(S(=O)(=O)Cc2ccccc2)CC1,383.12823,[M+FA]-,15.0,val,CC(=O)NCC(=O)N1CCC(S(=O)(=O)Cc2ccccc2)CC1 +464041,CC(=O)NCC(=O)N1CCC(S(=O)(=O)Cc2ccccc2)CC1,383.12823,[M+FA]-,60.0,val,CC(=O)NCC(=O)N1CCC(S(=O)(=O)Cc2ccccc2)CC1 +464042,CC(C)S(=O)(=O)c1cccc(C(=O)N2CCNC(=O)C2(C)C)c1,321.12674,[M+H-H2O]+,20.0,val,CC(C)S(=O)(=O)c1cccc(C(=O)N2CCNC(=O)C2(C)C)c1 +464043,CC(C)S(=O)(=O)c1cccc(C(=O)N2CCNC(=O)C2(C)C)c1,321.12674,[M+H-H2O]+,20.0,val,CC(C)S(=O)(=O)c1cccc(C(=O)N2CCNC(=O)C2(C)C)c1 +464044,CC(C)S(=O)(=O)c1cccc(C(=O)N2CCNC(=O)C2(C)C)c1,321.12674,[M+H-H2O]+,60.0,val,CC(C)S(=O)(=O)c1cccc(C(=O)N2CCNC(=O)C2(C)C)c1 +464045,CC(C)S(=O)(=O)c1cccc(C(=O)N2CCNC(=O)C2(C)C)c1,321.12674,[M+H-H2O]+,30.0,val,CC(C)S(=O)(=O)c1cccc(C(=O)N2CCNC(=O)C2(C)C)c1 +464046,CC(C)S(=O)(=O)c1cccc(C(=O)N2CCNC(=O)C2(C)C)c1,321.12674,[M+H-H2O]+,20.0,val,CC(C)S(=O)(=O)c1cccc(C(=O)N2CCNC(=O)C2(C)C)c1 +464047,CC(C)S(=O)(=O)c1cccc(C(=O)N2CCNC(=O)C2(C)C)c1,339.1373,[M+H]+,20.0,val,CC(C)S(=O)(=O)c1cccc(C(=O)N2CCNC(=O)C2(C)C)c1 +464048,CC(C)S(=O)(=O)c1cccc(C(=O)N2CCNC(=O)C2(C)C)c1,339.1373,[M+H]+,20.0,val,CC(C)S(=O)(=O)c1cccc(C(=O)N2CCNC(=O)C2(C)C)c1 +464049,CC(C)S(=O)(=O)c1cccc(C(=O)N2CCNC(=O)C2(C)C)c1,339.1373,[M+H]+,60.0,val,CC(C)S(=O)(=O)c1cccc(C(=O)N2CCNC(=O)C2(C)C)c1 +464050,CC(C)S(=O)(=O)c1cccc(C(=O)N2CCNC(=O)C2(C)C)c1,339.1373,[M+H]+,30.0,val,CC(C)S(=O)(=O)c1cccc(C(=O)N2CCNC(=O)C2(C)C)c1 +464051,CC(C)S(=O)(=O)c1cccc(C(=O)N2CCNC(=O)C2(C)C)c1,339.1373,[M+H]+,20.0,val,CC(C)S(=O)(=O)c1cccc(C(=O)N2CCNC(=O)C2(C)C)c1 +464052,CC(=O)NCC(=O)N1CCC(S(=O)(=O)Cc2ccccc2)CC1,339.1373,[M+H]+,20.0,val,CC(=O)NCC(=O)N1CCC(S(=O)(=O)Cc2ccccc2)CC1 +464053,CC(=O)NCC(=O)N1CCC(S(=O)(=O)Cc2ccccc2)CC1,339.1373,[M+H]+,20.0,val,CC(=O)NCC(=O)N1CCC(S(=O)(=O)Cc2ccccc2)CC1 +464054,CC(=O)NCC(=O)N1CCC(S(=O)(=O)Cc2ccccc2)CC1,339.1373,[M+H]+,30.0,val,CC(=O)NCC(=O)N1CCC(S(=O)(=O)Cc2ccccc2)CC1 +464055,CC(=O)NCC(=O)N1CCC(S(=O)(=O)Cc2ccccc2)CC1,339.1373,[M+H]+,60.0,val,CC(=O)NCC(=O)N1CCC(S(=O)(=O)Cc2ccccc2)CC1 +464056,CC(=O)NCC(=O)N1CCC(S(=O)(=O)Cc2ccccc2)CC1,339.1373,[M+H]+,15.0,val,CC(=O)NCC(=O)N1CCC(S(=O)(=O)Cc2ccccc2)CC1 +464057,CC(=O)NCC(=O)N1CCC(S(=O)(=O)Cc2ccccc2)CC1,339.1373,[M+H]+,20.0,val,CC(=O)NCC(=O)N1CCC(S(=O)(=O)Cc2ccccc2)CC1 +464058,CC(=O)NCC(=O)N1CCC(S(=O)(=O)Cc2ccccc2)CC1,339.1373,[M+H]+,20.0,val,CC(=O)NCC(=O)N1CCC(S(=O)(=O)Cc2ccccc2)CC1 +464059,CC(=O)NCC(=O)N1CCC(S(=O)(=O)Cc2ccccc2)CC1,339.1373,[M+H]+,60.0,val,CC(=O)NCC(=O)N1CCC(S(=O)(=O)Cc2ccccc2)CC1 +464060,CC(C)CS(=O)(=O)C1CN(C(=O)CNC(=O)c2ccccc2)C1,339.1373,[M+H]+,20.0,val,CC(C)CS(=O)(=O)C1CN(C(=O)CNC(=O)c2ccccc2)C1 +464061,CC(C)CS(=O)(=O)C1CN(C(=O)CNC(=O)c2ccccc2)C1,339.1373,[M+H]+,20.0,val,CC(C)CS(=O)(=O)C1CN(C(=O)CNC(=O)c2ccccc2)C1 +464062,CC(C)CS(=O)(=O)C1CN(C(=O)CNC(=O)c2ccccc2)C1,339.1373,[M+H]+,60.0,val,CC(C)CS(=O)(=O)C1CN(C(=O)CNC(=O)c2ccccc2)C1 +464063,CC(C)CS(=O)(=O)C1CN(C(=O)CNC(=O)c2ccccc2)C1,339.1373,[M+H]+,15.0,val,CC(C)CS(=O)(=O)C1CN(C(=O)CNC(=O)c2ccccc2)C1 +464064,CC(C)CS(=O)(=O)C1CN(C(=O)CNC(=O)c2ccccc2)C1,339.1373,[M+H]+,20.0,val,CC(C)CS(=O)(=O)C1CN(C(=O)CNC(=O)c2ccccc2)C1 +464065,CCOc1cc(C(=O)NC2=NCCS2)cc(OCC)c1OCC,339.1373,[M+H]+,20.0,val,CCOc1cc(C(=O)NC2=NCCS2)cc(OCC)c1OCC +464066,CCOc1cc(C(=O)NC2=NCCS2)cc(OCC)c1OCC,339.1373,[M+H]+,20.0,val,CCOc1cc(C(=O)NC2=NCCS2)cc(OCC)c1OCC +464067,CCOc1cc(C(=O)NC2=NCCS2)cc(OCC)c1OCC,339.1373,[M+H]+,60.0,val,CCOc1cc(C(=O)NC2=NCCS2)cc(OCC)c1OCC +464068,CCOc1cc(C(=O)NC2=NCCS2)cc(OCC)c1OCC,339.1373,[M+H]+,30.0,val,CCOc1cc(C(=O)NC2=NCCS2)cc(OCC)c1OCC +464069,CCOc1cc(C(=O)NC2=NCCS2)cc(OCC)c1OCC,339.1373,[M+H]+,20.0,val,CCOc1cc(C(=O)NC2=NCCS2)cc(OCC)c1OCC +464070,CCOc1cc(C(=O)NC2=NCCS2)cc(OCC)c1OCC,339.1373,[M+H]+,60.0,val,CCOc1cc(C(=O)NC2=NCCS2)cc(OCC)c1OCC +464071,CCOc1cc(C(=O)NC2=NCCS2)cc(OCC)c1OCC,339.1373,[M+H]+,20.0,val,CCOc1cc(C(=O)NC2=NCCS2)cc(OCC)c1OCC +464072,CCOc1cc(C(=O)NC2=NCCS2)cc(OCC)c1OCC,339.1373,[M+H]+,30.0,val,CCOc1cc(C(=O)NC2=NCCS2)cc(OCC)c1OCC +464073,CN1CCOc2ccc(NS(=O)(=O)C3CCCCC3)cc2C1=O,339.1373,[M+H]+,20.0,val,CN1CCOc2ccc(NS(=O)(=O)C3CCCCC3)cc2C1=O +464074,CN1CCOc2ccc(NS(=O)(=O)C3CCCCC3)cc2C1=O,339.1373,[M+H]+,20.0,val,CN1CCOc2ccc(NS(=O)(=O)C3CCCCC3)cc2C1=O +464075,CN1CCOc2ccc(NS(=O)(=O)C3CCCCC3)cc2C1=O,339.1373,[M+H]+,60.0,val,CN1CCOc2ccc(NS(=O)(=O)C3CCCCC3)cc2C1=O +464076,CN1CCOc2ccc(NS(=O)(=O)C3CCCCC3)cc2C1=O,339.1373,[M+H]+,30.0,val,CN1CCOc2ccc(NS(=O)(=O)C3CCCCC3)cc2C1=O +464077,CN1CCOc2ccc(NS(=O)(=O)C3CCCCC3)cc2C1=O,339.1373,[M+H]+,20.0,val,CN1CCOc2ccc(NS(=O)(=O)C3CCCCC3)cc2C1=O +464078,CN1CCOc2ccc(NS(=O)(=O)C3CCCCC3)cc2C1=O,339.1373,[M+H]+,30.0,val,CN1CCOc2ccc(NS(=O)(=O)C3CCCCC3)cc2C1=O +464079,CN1CCOc2ccc(NS(=O)(=O)C3CCCCC3)cc2C1=O,339.1373,[M+H]+,20.0,val,CN1CCOc2ccc(NS(=O)(=O)C3CCCCC3)cc2C1=O +464080,CN1CCOc2ccc(NS(=O)(=O)C3CCCCC3)cc2C1=O,339.1373,[M+H]+,60.0,val,CN1CCOc2ccc(NS(=O)(=O)C3CCCCC3)cc2C1=O +464081,COc1ccc(N2CCCS2(=O)=O)cc1NC(=O)C1CCCC1,339.1373,[M+H]+,20.0,val,COc1ccc(N2CCCS2(=O)=O)cc1NC(=O)C1CCCC1 +464082,COc1ccc(N2CCCS2(=O)=O)cc1NC(=O)C1CCCC1,339.1373,[M+H]+,20.0,val,COc1ccc(N2CCCS2(=O)=O)cc1NC(=O)C1CCCC1 +464083,COc1ccc(N2CCCS2(=O)=O)cc1NC(=O)C1CCCC1,339.1373,[M+H]+,60.0,val,COc1ccc(N2CCCS2(=O)=O)cc1NC(=O)C1CCCC1 +464084,COc1ccc(N2CCCS2(=O)=O)cc1NC(=O)C1CCCC1,339.1373,[M+H]+,30.0,val,COc1ccc(N2CCCS2(=O)=O)cc1NC(=O)C1CCCC1 +464085,COc1ccc(N2CCCS2(=O)=O)cc1NC(=O)C1CCCC1,339.1373,[M+H]+,20.0,val,COc1ccc(N2CCCS2(=O)=O)cc1NC(=O)C1CCCC1 +464086,COc1ccc(N2CCCS2(=O)=O)cc1NC(=O)C1CCCC1,339.1373,[M+H]+,20.0,val,COc1ccc(N2CCCS2(=O)=O)cc1NC(=O)C1CCCC1 +464087,COc1ccc(N2CCCS2(=O)=O)cc1NC(=O)C1CCCC1,339.1373,[M+H]+,30.0,val,COc1ccc(N2CCCS2(=O)=O)cc1NC(=O)C1CCCC1 +464088,COc1ccc(N2CCCS2(=O)=O)cc1NC(=O)C1CCCC1,339.1373,[M+H]+,60.0,val,COc1ccc(N2CCCS2(=O)=O)cc1NC(=O)C1CCCC1 +464089,COc1ccc(N2CCCS2(=O)=O)cc1NC(=O)C1CCCC1,361.11925,[M+Na]+,20.0,val,COc1ccc(N2CCCS2(=O)=O)cc1NC(=O)C1CCCC1 +464090,COc1ccc(N2CCCS2(=O)=O)cc1NC(=O)C1CCCC1,361.11925,[M+Na]+,45.0,val,COc1ccc(N2CCCS2(=O)=O)cc1NC(=O)C1CCCC1 +464091,COc1ccc(N2CCCS2(=O)=O)cc1NC(=O)C1CCCC1,361.11925,[M+Na]+,20.0,val,COc1ccc(N2CCCS2(=O)=O)cc1NC(=O)C1CCCC1 +464092,CC(C)C(=O)N1CCc2cc(S(=O)(=O)N3CCOCC3)ccc21,339.1373,[M+H]+,20.0,val,CC(C)C(=O)N1CCc2cc(S(=O)(=O)N3CCOCC3)ccc21 +464093,CC(C)C(=O)N1CCc2cc(S(=O)(=O)N3CCOCC3)ccc21,339.1373,[M+H]+,20.0,val,CC(C)C(=O)N1CCc2cc(S(=O)(=O)N3CCOCC3)ccc21 +464094,CC(C)C(=O)N1CCc2cc(S(=O)(=O)N3CCOCC3)ccc21,339.1373,[M+H]+,60.0,val,CC(C)C(=O)N1CCc2cc(S(=O)(=O)N3CCOCC3)ccc21 +464095,CC(C)C(=O)N1CCc2cc(S(=O)(=O)N3CCOCC3)ccc21,339.1373,[M+H]+,30.0,val,CC(C)C(=O)N1CCc2cc(S(=O)(=O)N3CCOCC3)ccc21 +464096,CC(C)C(=O)N1CCc2cc(S(=O)(=O)N3CCOCC3)ccc21,339.1373,[M+H]+,20.0,val,CC(C)C(=O)N1CCc2cc(S(=O)(=O)N3CCOCC3)ccc21 +464097,COc1cc(C(=O)NC(=S)N2CCCCC2)cc(OC)c1OC,339.1373,[M+H]+,20.0,val,COc1cc(C(=O)NC(=S)N2CCCCC2)cc(OC)c1OC +464098,COc1cc(C(=O)NC(=S)N2CCCCC2)cc(OC)c1OC,339.1373,[M+H]+,20.0,val,COc1cc(C(=O)NC(=S)N2CCCCC2)cc(OC)c1OC +464099,COc1cc(C(=O)NC(=S)N2CCCCC2)cc(OC)c1OC,339.1373,[M+H]+,60.0,val,COc1cc(C(=O)NC(=S)N2CCCCC2)cc(OC)c1OC +464100,COc1cc(C(=O)NC(=S)N2CCCCC2)cc(OC)c1OC,339.1373,[M+H]+,15.0,val,COc1cc(C(=O)NC(=S)N2CCCCC2)cc(OC)c1OC +464101,COc1cc(C(=O)NC(=S)N2CCCCC2)cc(OC)c1OC,339.1373,[M+H]+,20.0,val,COc1cc(C(=O)NC(=S)N2CCCCC2)cc(OC)c1OC +464102,COc1cc(C(=O)NC(=S)N2CCCCC2)cc(OC)c1OC,339.1373,[M+H]+,20.0,val,COc1cc(C(=O)NC(=S)N2CCCCC2)cc(OC)c1OC +464103,COc1cc(C(=O)NC(=S)N2CCCCC2)cc(OC)c1OC,339.1373,[M+H]+,15.0,val,COc1cc(C(=O)NC(=S)N2CCCCC2)cc(OC)c1OC +464104,COc1cc(C(=O)NC(=S)N2CCCCC2)cc(OC)c1OC,339.1373,[M+H]+,60.0,val,COc1cc(C(=O)NC(=S)N2CCCCC2)cc(OC)c1OC +464105,COC(=O)c1cc(OC)c(OC)cc1NC(=S)N1CCCCC1,339.1373,[M+H]+,20.0,val,COC(=O)c1cc(OC)c(OC)cc1NC(=S)N1CCCCC1 +464106,COC(=O)c1cc(OC)c(OC)cc1NC(=S)N1CCCCC1,339.1373,[M+H]+,20.0,val,COC(=O)c1cc(OC)c(OC)cc1NC(=S)N1CCCCC1 +464107,COC(=O)c1cc(OC)c(OC)cc1NC(=S)N1CCCCC1,339.1373,[M+H]+,60.0,val,COC(=O)c1cc(OC)c(OC)cc1NC(=S)N1CCCCC1 +464108,COC(=O)c1cc(OC)c(OC)cc1NC(=S)N1CCCCC1,339.1373,[M+H]+,15.0,val,COC(=O)c1cc(OC)c(OC)cc1NC(=S)N1CCCCC1 +464109,COC(=O)c1cc(OC)c(OC)cc1NC(=S)N1CCCCC1,339.1373,[M+H]+,20.0,val,COC(=O)c1cc(OC)c(OC)cc1NC(=S)N1CCCCC1 +464110,CC(NC(=O)C1(C(=O)O)CCOCC1)c1cc(NS(C)(=O)=O)ccc1,369.11258,[M-H]-,20.0,val,CC(NC(=O)C1(C(=O)O)CCOCC1)c1cccc(NS(C)(=O)=O)c1 +464111,CC(NC(=O)C1(C(=O)O)CCOCC1)c1cc(NS(C)(=O)=O)ccc1,369.11258,[M-H]-,20.0,val,CC(NC(=O)C1(C(=O)O)CCOCC1)c1cccc(NS(C)(=O)=O)c1 +464112,CC(NC(=O)C1(C(=O)O)CCOCC1)c1cc(NS(C)(=O)=O)ccc1,369.11258,[M-H]-,60.0,val,CC(NC(=O)C1(C(=O)O)CCOCC1)c1cccc(NS(C)(=O)=O)c1 +464113,CC(NC(=O)C1(C(=O)O)CCOCC1)c1cc(NS(C)(=O)=O)ccc1,369.11258,[M-H]-,15.0,val,CC(NC(=O)C1(C(=O)O)CCOCC1)c1cccc(NS(C)(=O)=O)c1 +464114,CC(NC(=O)C1(C(=O)O)CCOCC1)c1cc(NS(C)(=O)=O)ccc1,369.11258,[M-H]-,20.0,val,CC(NC(=O)C1(C(=O)O)CCOCC1)c1cccc(NS(C)(=O)=O)c1 +464115,CC(NC(=O)C1(C(=O)O)CCOCC1)c1cc(NS(C)(=O)=O)ccc1,369.11258,[M-H]-,60.0,val,CC(NC(=O)C1(C(=O)O)CCOCC1)c1cccc(NS(C)(=O)=O)c1 +464116,CC(NC(=O)C1(C(=O)O)CCOCC1)c1cc(NS(C)(=O)=O)ccc1,369.11258,[M-H]-,15.0,val,CC(NC(=O)C1(C(=O)O)CCOCC1)c1cccc(NS(C)(=O)=O)c1 +464117,CC(NC(=O)C1(C(=O)O)CCOCC1)c1cc(NS(C)(=O)=O)ccc1,369.11258,[M-H]-,20.0,val,CC(NC(=O)C1(C(=O)O)CCOCC1)c1cccc(NS(C)(=O)=O)c1 +464118,Cc1c(S(=O)(=O)N2CCCC2)cc(C(=O)N2CCC[C@H](C(=O)O)C2)o1,369.11258,[M-H]-,20.0,val,Cc1oc(C(=O)N2CCC[C@H](C(=O)O)C2)cc1S(=O)(=O)N1CCCC1 +464119,Cc1c(S(=O)(=O)N2CCCC2)cc(C(=O)N2CCC[C@H](C(=O)O)C2)o1,369.11258,[M-H]-,20.0,val,Cc1oc(C(=O)N2CCC[C@H](C(=O)O)C2)cc1S(=O)(=O)N1CCCC1 +464120,Cc1c(S(=O)(=O)N2CCCC2)cc(C(=O)N2CCC[C@H](C(=O)O)C2)o1,369.11258,[M-H]-,60.0,val,Cc1oc(C(=O)N2CCC[C@H](C(=O)O)C2)cc1S(=O)(=O)N1CCCC1 +464121,Cc1c(S(=O)(=O)N2CCCC2)cc(C(=O)N2CCC[C@H](C(=O)O)C2)o1,369.11258,[M-H]-,30.0,val,Cc1oc(C(=O)N2CCC[C@H](C(=O)O)C2)cc1S(=O)(=O)N1CCCC1 +464122,Cc1c(S(=O)(=O)N2CCCC2)cc(C(=O)N2CCC[C@H](C(=O)O)C2)o1,369.11258,[M-H]-,20.0,val,Cc1oc(C(=O)N2CCC[C@H](C(=O)O)C2)cc1S(=O)(=O)N1CCCC1 +464123,Cc1c(S(=O)(=O)N2CCCC2)cc(C(=O)N2CCC[C@H](C(=O)O)C2)o1,369.11258,[M-H]-,60.0,val,Cc1oc(C(=O)N2CCC[C@H](C(=O)O)C2)cc1S(=O)(=O)N1CCCC1 +464124,Cc1c(S(=O)(=O)N2CCCC2)cc(C(=O)N2CCC[C@H](C(=O)O)C2)o1,369.11258,[M-H]-,30.0,val,Cc1oc(C(=O)N2CCC[C@H](C(=O)O)C2)cc1S(=O)(=O)N1CCCC1 +464125,Cc1c(S(=O)(=O)N2CCCC2)cc(C(=O)N2CCC[C@H](C(=O)O)C2)o1,369.11258,[M-H]-,20.0,val,Cc1oc(C(=O)N2CCC[C@H](C(=O)O)C2)cc1S(=O)(=O)N1CCCC1 +464126,Cc1c(S(=O)(=O)N2CCCC2)cc(C(=O)N2CCC[C@H](C(=O)O)C2)o1,335.10601,[M+H-2H2O]+,20.0,val,Cc1oc(C(=O)N2CCC[C@H](C(=O)O)C2)cc1S(=O)(=O)N1CCCC1 +464127,Cc1c(S(=O)(=O)N2CCCC2)cc(C(=O)N2CCC[C@H](C(=O)O)C2)o1,335.10601,[M+H-2H2O]+,20.0,val,Cc1oc(C(=O)N2CCC[C@H](C(=O)O)C2)cc1S(=O)(=O)N1CCCC1 +464128,Cc1c(S(=O)(=O)N2CCCC2)cc(C(=O)N2CCC[C@H](C(=O)O)C2)o1,335.10601,[M+H-2H2O]+,60.0,val,Cc1oc(C(=O)N2CCC[C@H](C(=O)O)C2)cc1S(=O)(=O)N1CCCC1 +464129,Cc1c(S(=O)(=O)N2CCCC2)cc(C(=O)N2CCC[C@H](C(=O)O)C2)o1,335.10601,[M+H-2H2O]+,15.0,val,Cc1oc(C(=O)N2CCC[C@H](C(=O)O)C2)cc1S(=O)(=O)N1CCCC1 +464130,Cc1c(S(=O)(=O)N2CCCC2)cc(C(=O)N2CCC[C@H](C(=O)O)C2)o1,335.10601,[M+H-2H2O]+,20.0,val,Cc1oc(C(=O)N2CCC[C@H](C(=O)O)C2)cc1S(=O)(=O)N1CCCC1 +464131,Cc1c(S(=O)(=O)N2CCCC2)cc(C(=O)N2CCC[C@H](C(=O)O)C2)o1,371.12713,[M+H]+,20.0,val,Cc1oc(C(=O)N2CCC[C@H](C(=O)O)C2)cc1S(=O)(=O)N1CCCC1 +464132,Cc1c(S(=O)(=O)N2CCCC2)cc(C(=O)N2CCC[C@H](C(=O)O)C2)o1,371.12713,[M+H]+,20.0,val,Cc1oc(C(=O)N2CCC[C@H](C(=O)O)C2)cc1S(=O)(=O)N1CCCC1 +464133,Cc1c(S(=O)(=O)N2CCCC2)cc(C(=O)N2CCC[C@H](C(=O)O)C2)o1,371.12713,[M+H]+,60.0,val,Cc1oc(C(=O)N2CCC[C@H](C(=O)O)C2)cc1S(=O)(=O)N1CCCC1 +464134,Cc1c(S(=O)(=O)N2CCCC2)cc(C(=O)N2CCC[C@H](C(=O)O)C2)o1,371.12713,[M+H]+,30.0,val,Cc1oc(C(=O)N2CCC[C@H](C(=O)O)C2)cc1S(=O)(=O)N1CCCC1 +464135,Cc1c(S(=O)(=O)N2CCCC2)cc(C(=O)N2CCC[C@H](C(=O)O)C2)o1,371.12713,[M+H]+,20.0,val,Cc1oc(C(=O)N2CCC[C@H](C(=O)O)C2)cc1S(=O)(=O)N1CCCC1 +464136,Cc1c(S(=O)(=O)N2CCCC2)cc(C(=O)N2CCC[C@H](C(=O)O)C2)o1,371.12713,[M+H]+,60.0,val,Cc1oc(C(=O)N2CCC[C@H](C(=O)O)C2)cc1S(=O)(=O)N1CCCC1 +464137,Cc1c(S(=O)(=O)N2CCCC2)cc(C(=O)N2CCC[C@H](C(=O)O)C2)o1,371.12713,[M+H]+,30.0,val,Cc1oc(C(=O)N2CCC[C@H](C(=O)O)C2)cc1S(=O)(=O)N1CCCC1 +464138,Cc1c(S(=O)(=O)N2CCCC2)cc(C(=O)N2CCC[C@H](C(=O)O)C2)o1,371.12713,[M+H]+,20.0,val,Cc1oc(C(=O)N2CCC[C@H](C(=O)O)C2)cc1S(=O)(=O)N1CCCC1 +464139,CC(NC(=O)C1(C(=O)O)CCOCC1)c1cc(NS(C)(=O)=O)ccc1,371.12713,[M+H]+,20.0,val,CC(NC(=O)C1(C(=O)O)CCOCC1)c1cccc(NS(C)(=O)=O)c1 +464140,CC(NC(=O)C1(C(=O)O)CCOCC1)c1cc(NS(C)(=O)=O)ccc1,371.12713,[M+H]+,20.0,val,CC(NC(=O)C1(C(=O)O)CCOCC1)c1cccc(NS(C)(=O)=O)c1 +464141,CC(NC(=O)C1(C(=O)O)CCOCC1)c1cc(NS(C)(=O)=O)ccc1,371.12713,[M+H]+,60.0,val,CC(NC(=O)C1(C(=O)O)CCOCC1)c1cccc(NS(C)(=O)=O)c1 +464142,CC(NC(=O)C1(C(=O)O)CCOCC1)c1cc(NS(C)(=O)=O)ccc1,371.12713,[M+H]+,15.0,val,CC(NC(=O)C1(C(=O)O)CCOCC1)c1cccc(NS(C)(=O)=O)c1 +464143,CC(NC(=O)C1(C(=O)O)CCOCC1)c1cc(NS(C)(=O)=O)ccc1,371.12713,[M+H]+,20.0,val,CC(NC(=O)C1(C(=O)O)CCOCC1)c1cccc(NS(C)(=O)=O)c1 +464144,NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1,361.16298,[M-H]-,20.0,val,NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1 +464145,NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1,361.16298,[M-H]-,20.0,val,NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1 +464146,NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1,361.16298,[M-H]-,60.0,val,NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1 +464147,NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1,361.16298,[M-H]-,30.0,val,NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1 +464148,NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1,361.16298,[M-H]-,20.0,val,NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1 +464149,NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1,363.17753,[M+H]+,20.0,val,NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1 +464150,NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1,363.17753,[M+H]+,20.0,val,NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1 +464151,NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1,363.17753,[M+H]+,60.0,val,NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1 +464152,NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1,363.17753,[M+H]+,30.0,val,NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1 +464153,NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1,363.17753,[M+H]+,20.0,val,NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1 +464154,NC(=O)C1CCCN1C(=O)C(Cc1cnc[nH]1)NC(=O)C1CCC(=O)N1,361.16298,[M-H]-,20.0,val,NC(=O)C1CCCN1C(=O)C(Cc1cnc[nH]1)NC(=O)C1CCC(=O)N1 +464155,NC(=O)C1CCCN1C(=O)C(Cc1cnc[nH]1)NC(=O)C1CCC(=O)N1,361.16298,[M-H]-,20.0,val,NC(=O)C1CCCN1C(=O)C(Cc1cnc[nH]1)NC(=O)C1CCC(=O)N1 +464156,NC(=O)C1CCCN1C(=O)C(Cc1cnc[nH]1)NC(=O)C1CCC(=O)N1,361.16298,[M-H]-,60.0,val,NC(=O)C1CCCN1C(=O)C(Cc1cnc[nH]1)NC(=O)C1CCC(=O)N1 +464157,NC(=O)C1CCCN1C(=O)C(Cc1cnc[nH]1)NC(=O)C1CCC(=O)N1,361.16298,[M-H]-,30.0,val,NC(=O)C1CCCN1C(=O)C(Cc1cnc[nH]1)NC(=O)C1CCC(=O)N1 +464158,NC(=O)C1CCCN1C(=O)C(Cc1cnc[nH]1)NC(=O)C1CCC(=O)N1,361.16298,[M-H]-,20.0,val,NC(=O)C1CCCN1C(=O)C(Cc1cnc[nH]1)NC(=O)C1CCC(=O)N1 +464159,NC(=O)C1CCCN1C(=O)C(Cc1cnc[nH]1)NC(=O)C1CCC(=O)N1,361.16298,[M-H]-,60.0,val,NC(=O)C1CCCN1C(=O)C(Cc1cnc[nH]1)NC(=O)C1CCC(=O)N1 +464160,NC(=O)C1CCCN1C(=O)C(Cc1cnc[nH]1)NC(=O)C1CCC(=O)N1,361.16298,[M-H]-,30.0,val,NC(=O)C1CCCN1C(=O)C(Cc1cnc[nH]1)NC(=O)C1CCC(=O)N1 +464161,NC(=O)C1CCCN1C(=O)C(Cc1cnc[nH]1)NC(=O)C1CCC(=O)N1,361.16298,[M-H]-,20.0,val,NC(=O)C1CCCN1C(=O)C(Cc1cnc[nH]1)NC(=O)C1CCC(=O)N1 +464162,NC(=O)C1CCCN1C(=O)C(Cc1cnc[nH]1)NC(=O)C1CCC(=O)N1,397.13965,[M+Cl]-,20.0,val,NC(=O)C1CCCN1C(=O)C(Cc1cnc[nH]1)NC(=O)C1CCC(=O)N1 +464163,NC(=O)C1CCCN1C(=O)C(Cc1cnc[nH]1)NC(=O)C1CCC(=O)N1,397.13965,[M+Cl]-,20.0,val,NC(=O)C1CCCN1C(=O)C(Cc1cnc[nH]1)NC(=O)C1CCC(=O)N1 +464164,NC(=O)C1CCCN1C(=O)C(Cc1cnc[nH]1)NC(=O)C1CCC(=O)N1,397.13965,[M+Cl]-,60.0,val,NC(=O)C1CCCN1C(=O)C(Cc1cnc[nH]1)NC(=O)C1CCC(=O)N1 +464165,NC(=O)C1CCCN1C(=O)C(Cc1cnc[nH]1)NC(=O)C1CCC(=O)N1,397.13965,[M+Cl]-,15.0,val,NC(=O)C1CCCN1C(=O)C(Cc1cnc[nH]1)NC(=O)C1CCC(=O)N1 +464166,NC(=O)C1CCCN1C(=O)C(Cc1cnc[nH]1)NC(=O)C1CCC(=O)N1,397.13965,[M+Cl]-,20.0,val,NC(=O)C1CCCN1C(=O)C(Cc1cnc[nH]1)NC(=O)C1CCC(=O)N1 +464167,NC(=O)C1CCCN1C(=O)C(Cc1cnc[nH]1)NC(=O)C1CCC(=O)N1,407.16846,[M+FA]-,20.0,val,NC(=O)C1CCCN1C(=O)C(Cc1cnc[nH]1)NC(=O)C1CCC(=O)N1 +464168,NC(=O)C1CCCN1C(=O)C(Cc1cnc[nH]1)NC(=O)C1CCC(=O)N1,407.16846,[M+FA]-,20.0,val,NC(=O)C1CCCN1C(=O)C(Cc1cnc[nH]1)NC(=O)C1CCC(=O)N1 +464169,NC(=O)C1CCCN1C(=O)C(Cc1cnc[nH]1)NC(=O)C1CCC(=O)N1,407.16846,[M+FA]-,60.0,val,NC(=O)C1CCCN1C(=O)C(Cc1cnc[nH]1)NC(=O)C1CCC(=O)N1 +464170,NC(=O)C1CCCN1C(=O)C(Cc1cnc[nH]1)NC(=O)C1CCC(=O)N1,407.16846,[M+FA]-,15.0,val,NC(=O)C1CCCN1C(=O)C(Cc1cnc[nH]1)NC(=O)C1CCC(=O)N1 +464171,NC(=O)C1CCCN1C(=O)C(Cc1cnc[nH]1)NC(=O)C1CCC(=O)N1,407.16846,[M+FA]-,20.0,val,NC(=O)C1CCCN1C(=O)C(Cc1cnc[nH]1)NC(=O)C1CCC(=O)N1 +464172,NC(=O)C1CCCN1C(=O)C(Cc1cnc[nH]1)NC(=O)C1CCC(=O)N1,363.17753,[M+H]+,20.0,val,NC(=O)C1CCCN1C(=O)C(Cc1cnc[nH]1)NC(=O)C1CCC(=O)N1 +464173,NC(=O)C1CCCN1C(=O)C(Cc1cnc[nH]1)NC(=O)C1CCC(=O)N1,363.17753,[M+H]+,20.0,val,NC(=O)C1CCCN1C(=O)C(Cc1cnc[nH]1)NC(=O)C1CCC(=O)N1 +464174,NC(=O)C1CCCN1C(=O)C(Cc1cnc[nH]1)NC(=O)C1CCC(=O)N1,363.17753,[M+H]+,60.0,val,NC(=O)C1CCCN1C(=O)C(Cc1cnc[nH]1)NC(=O)C1CCC(=O)N1 +464175,NC(=O)C1CCCN1C(=O)C(Cc1cnc[nH]1)NC(=O)C1CCC(=O)N1,363.17753,[M+H]+,30.0,val,NC(=O)C1CCCN1C(=O)C(Cc1cnc[nH]1)NC(=O)C1CCC(=O)N1 +464176,NC(=O)C1CCCN1C(=O)C(Cc1cnc[nH]1)NC(=O)C1CCC(=O)N1,363.17753,[M+H]+,20.0,val,NC(=O)C1CCCN1C(=O)C(Cc1cnc[nH]1)NC(=O)C1CCC(=O)N1 +464177,NC(=O)C1CCCN1C(=O)C(Cc1cnc[nH]1)NC(=O)C1CCC(=O)N1,363.17753,[M+H]+,60.0,val,NC(=O)C1CCCN1C(=O)C(Cc1cnc[nH]1)NC(=O)C1CCC(=O)N1 +464178,NC(=O)C1CCCN1C(=O)C(Cc1cnc[nH]1)NC(=O)C1CCC(=O)N1,363.17753,[M+H]+,30.0,val,NC(=O)C1CCCN1C(=O)C(Cc1cnc[nH]1)NC(=O)C1CCC(=O)N1 +464179,NC(=O)C1CCCN1C(=O)C(Cc1cnc[nH]1)NC(=O)C1CCC(=O)N1,363.17753,[M+H]+,20.0,val,NC(=O)C1CCCN1C(=O)C(Cc1cnc[nH]1)NC(=O)C1CCC(=O)N1 +464180,NC(=O)C1CCCN1C(=O)C(Cc1cnc[nH]1)NC(=O)C1CCC(=O)N1,385.15947,[M+Na]+,20.0,val,NC(=O)C1CCCN1C(=O)C(Cc1cnc[nH]1)NC(=O)C1CCC(=O)N1 +464181,NC(=O)C1CCCN1C(=O)C(Cc1cnc[nH]1)NC(=O)C1CCC(=O)N1,385.15947,[M+Na]+,20.0,val,NC(=O)C1CCCN1C(=O)C(Cc1cnc[nH]1)NC(=O)C1CCC(=O)N1 +464182,NC(=O)C1CCCN1C(=O)C(Cc1cnc[nH]1)NC(=O)C1CCC(=O)N1,385.15947,[M+Na]+,20.0,val,NC(=O)C1CCCN1C(=O)C(Cc1cnc[nH]1)NC(=O)C1CCC(=O)N1 +464183,COc1cc(NC(=S)NC2CCCCCC2)c(OC)cc1Cl,341.1096,[M-H]-,30.0,val,COc1cc(NC(=S)NC2CCCCCC2)c(OC)cc1Cl +464184,COc1cc(NC(=S)NC2CCCCCC2)c(OC)cc1Cl,341.1096,[M-H]-,30.0,val,COc1cc(NC(=S)NC2CCCCCC2)c(OC)cc1Cl +464185,COc1cc(NC(=S)NC2CCCCCC2)c(OC)cc1Cl,341.1096,[M-H]-,20.0,val,COc1cc(NC(=S)NC2CCCCCC2)c(OC)cc1Cl +464186,COc1cc(NC(=S)NC2CCCCCC2)c(OC)cc1Cl,341.1096,[M-H]-,60.0,val,COc1cc(NC(=S)NC2CCCCCC2)c(OC)cc1Cl +464187,COc1cc(NC(=S)NC2CCCCCC2)c(OC)cc1Cl,341.1096,[M-H]-,30.0,val,COc1cc(NC(=S)NC2CCCCCC2)c(OC)cc1Cl +464188,COc1cc(NC(=S)NC2CCCCCC2)c(OC)cc1Cl,377.08628,[M+Cl]-,20.0,val,COc1cc(NC(=S)NC2CCCCCC2)c(OC)cc1Cl +464189,COc1cc(NC(=S)NC2CCCCCC2)c(OC)cc1Cl,377.08628,[M+Cl]-,20.0,val,COc1cc(NC(=S)NC2CCCCCC2)c(OC)cc1Cl +464190,COc1cc(NC(=S)NC2CCCCCC2)c(OC)cc1Cl,377.08628,[M+Cl]-,60.0,val,COc1cc(NC(=S)NC2CCCCCC2)c(OC)cc1Cl +464191,COc1cc(NC(=S)NC2CCCCCC2)c(OC)cc1Cl,377.08628,[M+Cl]-,15.0,val,COc1cc(NC(=S)NC2CCCCCC2)c(OC)cc1Cl +464192,COc1cc(NC(=S)NC2CCCCCC2)c(OC)cc1Cl,377.08628,[M+Cl]-,20.0,val,COc1cc(NC(=S)NC2CCCCCC2)c(OC)cc1Cl +464193,COc1cc(NC(=S)NC2CCCCCC2)c(OC)cc1Cl,343.12415,[M+H]+,20.0,val,COc1cc(NC(=S)NC2CCCCCC2)c(OC)cc1Cl +464194,COc1cc(NC(=S)NC2CCCCCC2)c(OC)cc1Cl,343.12415,[M+H]+,20.0,val,COc1cc(NC(=S)NC2CCCCCC2)c(OC)cc1Cl +464195,COc1cc(NC(=S)NC2CCCCCC2)c(OC)cc1Cl,343.12415,[M+H]+,60.0,val,COc1cc(NC(=S)NC2CCCCCC2)c(OC)cc1Cl +464196,COc1cc(NC(=S)NC2CCCCCC2)c(OC)cc1Cl,343.12415,[M+H]+,30.0,val,COc1cc(NC(=S)NC2CCCCCC2)c(OC)cc1Cl +464197,COc1cc(NC(=S)NC2CCCCCC2)c(OC)cc1Cl,343.12415,[M+H]+,20.0,val,COc1cc(NC(=S)NC2CCCCCC2)c(OC)cc1Cl +464198,COc1cc(NC(=S)NC2CCCCCC2)c(OC)cc1Cl,343.12415,[M+H]+,30.0,val,COc1cc(NC(=S)NC2CCCCCC2)c(OC)cc1Cl +464199,COc1cc(NC(=S)NC2CCCCCC2)c(OC)cc1Cl,343.12415,[M+H]+,20.0,val,COc1cc(NC(=S)NC2CCCCCC2)c(OC)cc1Cl +464200,COc1cc(NC(=S)NC2CCCCCC2)c(OC)cc1Cl,343.12415,[M+H]+,60.0,val,COc1cc(NC(=S)NC2CCCCCC2)c(OC)cc1Cl +464201,Cc1cc(F)ccc1S(=O)(=O)NC1CCN(C2CCOCC2)C1,341.13407,[M-H]-,20.0,val,Cc1cc(F)ccc1S(=O)(=O)NC1CCN(C2CCOCC2)C1 +464202,Cc1cc(F)ccc1S(=O)(=O)NC1CCN(C2CCOCC2)C1,341.13407,[M-H]-,20.0,val,Cc1cc(F)ccc1S(=O)(=O)NC1CCN(C2CCOCC2)C1 +464203,Cc1cc(F)ccc1S(=O)(=O)NC1CCN(C2CCOCC2)C1,341.13407,[M-H]-,60.0,val,Cc1cc(F)ccc1S(=O)(=O)NC1CCN(C2CCOCC2)C1 +464204,Cc1cc(F)ccc1S(=O)(=O)NC1CCN(C2CCOCC2)C1,341.13407,[M-H]-,60.0,val,Cc1cc(F)ccc1S(=O)(=O)NC1CCN(C2CCOCC2)C1 +464205,Cc1cc(F)ccc1S(=O)(=O)NC1CCN(C2CCOCC2)C1,343.14862,[M+H]+,20.0,val,Cc1cc(F)ccc1S(=O)(=O)NC1CCN(C2CCOCC2)C1 +464206,Cc1cc(F)ccc1S(=O)(=O)NC1CCN(C2CCOCC2)C1,343.14862,[M+H]+,20.0,val,Cc1cc(F)ccc1S(=O)(=O)NC1CCN(C2CCOCC2)C1 +464207,Cc1cc(F)ccc1S(=O)(=O)NC1CCN(C2CCOCC2)C1,343.14862,[M+H]+,60.0,val,Cc1cc(F)ccc1S(=O)(=O)NC1CCN(C2CCOCC2)C1 +464208,Cc1cc(F)ccc1S(=O)(=O)NC1CCN(C2CCOCC2)C1,343.14862,[M+H]+,30.0,val,Cc1cc(F)ccc1S(=O)(=O)NC1CCN(C2CCOCC2)C1 +464209,Cc1cc(F)ccc1S(=O)(=O)NC1CCN(C2CCOCC2)C1,343.14862,[M+H]+,20.0,val,Cc1cc(F)ccc1S(=O)(=O)NC1CCN(C2CCOCC2)C1 +464210,Cc1cc(F)ccc1S(=O)(=O)NC1CCN(C2CCOCC2)C1,343.14862,[M+H]+,45.0,val,Cc1cc(F)ccc1S(=O)(=O)NC1CCN(C2CCOCC2)C1 +464211,Cc1cc(F)ccc1S(=O)(=O)NC1CCN(C2CCOCC2)C1,343.14862,[M+H]+,20.0,val,Cc1cc(F)ccc1S(=O)(=O)NC1CCN(C2CCOCC2)C1 +464212,Cc1cc(F)ccc1S(=O)(=O)NC1CCN(C2CCOCC2)C1,343.14862,[M+H]+,60.0,val,Cc1cc(F)ccc1S(=O)(=O)NC1CCN(C2CCOCC2)C1 +464213,c1ccc(-n2nnnc2SCCNCC2CCCCC2)cc1,318.17469,[M+H]+,20.0,val,c1ccc(-n2nnnc2SCCNCC2CCCCC2)cc1 +464214,c1ccc(-n2nnnc2SCCNCC2CCCCC2)cc1,318.17469,[M+H]+,20.0,val,c1ccc(-n2nnnc2SCCNCC2CCCCC2)cc1 +464215,c1ccc(-n2nnnc2SCCNCC2CCCCC2)cc1,318.17469,[M+H]+,60.0,val,c1ccc(-n2nnnc2SCCNCC2CCCCC2)cc1 +464216,c1ccc(-n2nnnc2SCCNCC2CCCCC2)cc1,318.17469,[M+H]+,15.0,val,c1ccc(-n2nnnc2SCCNCC2CCCCC2)cc1 +464217,c1ccc(-n2nnnc2SCCNCC2CCCCC2)cc1,318.17469,[M+H]+,20.0,val,c1ccc(-n2nnnc2SCCNCC2CCCCC2)cc1 +464218,c1ccc(-n2nnnc2SCCNCC2CCCCC2)cc1,318.17469,[M+H]+,20.0,val,c1ccc(-n2nnnc2SCCNCC2CCCCC2)cc1 +464219,c1ccc(-n2nnnc2SCCNCC2CCCCC2)cc1,318.17469,[M+H]+,15.0,val,c1ccc(-n2nnnc2SCCNCC2CCCCC2)cc1 +464220,c1ccc(-n2nnnc2SCCNCC2CCCCC2)cc1,318.17469,[M+H]+,60.0,val,c1ccc(-n2nnnc2SCCNCC2CCCCC2)cc1 +464221,CC(C)(C)NC(=O)c1ccc(S(=O)(=O)C2CCCC2)cc1,354.13807,[M+FA]-,15.0,val,CC(C)(C)NC(=O)c1ccc(S(=O)(=O)C2CCCC2)cc1 +464222,CC(C)(C)NC(=O)c1ccc(S(=O)(=O)C2CCCC2)cc1,354.13807,[M+FA]-,15.0,val,CC(C)(C)NC(=O)c1ccc(S(=O)(=O)C2CCCC2)cc1 +464223,O=S(=O)(CCO)c1ccc(CNC2CCC23CCC3)cc1,310.14714,[M+H]+,20.0,val,O=S(=O)(CCO)c1ccc(CNC2CCC23CCC3)cc1 +464224,O=S(=O)(CCO)c1ccc(CNC2CCC23CCC3)cc1,310.14714,[M+H]+,20.0,val,O=S(=O)(CCO)c1ccc(CNC2CCC23CCC3)cc1 +464225,O=S(=O)(CCO)c1ccc(CNC2CCC23CCC3)cc1,310.14714,[M+H]+,60.0,val,O=S(=O)(CCO)c1ccc(CNC2CCC23CCC3)cc1 +464226,O=S(=O)(CCO)c1ccc(CNC2CCC23CCC3)cc1,310.14714,[M+H]+,30.0,val,O=S(=O)(CCO)c1ccc(CNC2CCC23CCC3)cc1 +464227,O=S(=O)(CCO)c1ccc(CNC2CCC23CCC3)cc1,310.14714,[M+H]+,20.0,val,O=S(=O)(CCO)c1ccc(CNC2CCC23CCC3)cc1 +464228,O=S(=O)(CCO)c1ccc(CNC2CCC23CCC3)cc1,310.14714,[M+H]+,60.0,val,O=S(=O)(CCO)c1ccc(CNC2CCC23CCC3)cc1 +464229,O=S(=O)(CCO)c1ccc(CNC2CCC23CCC3)cc1,310.14714,[M+H]+,30.0,val,O=S(=O)(CCO)c1ccc(CNC2CCC23CCC3)cc1 +464230,O=S(=O)(CCO)c1ccc(CNC2CCC23CCC3)cc1,310.14714,[M+H]+,20.0,val,O=S(=O)(CCO)c1ccc(CNC2CCC23CCC3)cc1 +464231,CC(C)(C)NC(=O)c1ccc(S(=O)(=O)C2CCCC2)cc1,310.14714,[M+H]+,20.0,val,CC(C)(C)NC(=O)c1ccc(S(=O)(=O)C2CCCC2)cc1 +464232,CC(C)(C)NC(=O)c1ccc(S(=O)(=O)C2CCCC2)cc1,310.14714,[M+H]+,20.0,val,CC(C)(C)NC(=O)c1ccc(S(=O)(=O)C2CCCC2)cc1 +464233,CC(C)(C)NC(=O)c1ccc(S(=O)(=O)C2CCCC2)cc1,310.14714,[M+H]+,60.0,val,CC(C)(C)NC(=O)c1ccc(S(=O)(=O)C2CCCC2)cc1 +464234,CC(C)(C)NC(=O)c1ccc(S(=O)(=O)C2CCCC2)cc1,310.14714,[M+H]+,30.0,val,CC(C)(C)NC(=O)c1ccc(S(=O)(=O)C2CCCC2)cc1 +464235,CC(C)(C)NC(=O)c1ccc(S(=O)(=O)C2CCCC2)cc1,310.14714,[M+H]+,20.0,val,CC(C)(C)NC(=O)c1ccc(S(=O)(=O)C2CCCC2)cc1 +464236,CCc1cc(CC(=O)N2CCC(CS(C)(=O)=O)C2)ccc1,310.14714,[M+H]+,20.0,val,CCc1cccc(CC(=O)N2CCC(CS(C)(=O)=O)C2)c1 +464237,CCc1cc(CC(=O)N2CCC(CS(C)(=O)=O)C2)ccc1,310.14714,[M+H]+,20.0,val,CCc1cccc(CC(=O)N2CCC(CS(C)(=O)=O)C2)c1 +464238,CCc1cc(CC(=O)N2CCC(CS(C)(=O)=O)C2)ccc1,310.14714,[M+H]+,60.0,val,CCc1cccc(CC(=O)N2CCC(CS(C)(=O)=O)C2)c1 +464239,CCc1cc(CC(=O)N2CCC(CS(C)(=O)=O)C2)ccc1,310.14714,[M+H]+,30.0,val,CCc1cccc(CC(=O)N2CCC(CS(C)(=O)=O)C2)c1 +464240,CCc1cc(CC(=O)N2CCC(CS(C)(=O)=O)C2)ccc1,310.14714,[M+H]+,20.0,val,CCc1cccc(CC(=O)N2CCC(CS(C)(=O)=O)C2)c1 +464241,CCc1cc(CC(=O)N2CCC(CS(C)(=O)=O)C2)ccc1,310.14714,[M+H]+,60.0,val,CCc1cccc(CC(=O)N2CCC(CS(C)(=O)=O)C2)c1 +464242,CCc1cc(CC(=O)N2CCC(CS(C)(=O)=O)C2)ccc1,310.14714,[M+H]+,30.0,val,CCc1cccc(CC(=O)N2CCC(CS(C)(=O)=O)C2)c1 +464243,CCc1cc(CC(=O)N2CCC(CS(C)(=O)=O)C2)ccc1,310.14714,[M+H]+,20.0,val,CCc1cccc(CC(=O)N2CCC(CS(C)(=O)=O)C2)c1 +464244,Cc1cc(CC(=O)N2CC(S(=O)(=O)CC(C)C)C2)ccc1,310.14714,[M+H]+,20.0,val,Cc1cccc(CC(=O)N2CC(S(=O)(=O)CC(C)C)C2)c1 +464245,Cc1cc(CC(=O)N2CC(S(=O)(=O)CC(C)C)C2)ccc1,310.14714,[M+H]+,20.0,val,Cc1cccc(CC(=O)N2CC(S(=O)(=O)CC(C)C)C2)c1 +464246,Cc1cc(CC(=O)N2CC(S(=O)(=O)CC(C)C)C2)ccc1,310.14714,[M+H]+,60.0,val,Cc1cccc(CC(=O)N2CC(S(=O)(=O)CC(C)C)C2)c1 +464247,Cc1cc(CC(=O)N2CC(S(=O)(=O)CC(C)C)C2)ccc1,310.14714,[M+H]+,30.0,val,Cc1cccc(CC(=O)N2CC(S(=O)(=O)CC(C)C)C2)c1 +464248,Cc1cc(CC(=O)N2CC(S(=O)(=O)CC(C)C)C2)ccc1,310.14714,[M+H]+,20.0,val,Cc1cccc(CC(=O)N2CC(S(=O)(=O)CC(C)C)C2)c1 +464249,O=C(CSC1CCCC1)NCC1(O)CCCc2c1cco2,292.13658,[M+H-H2O]+,20.0,val,O=C(CSC1CCCC1)NCC1(O)CCCc2occc21 +464250,O=C(CSC1CCCC1)NCC1(O)CCCc2c1cco2,292.13658,[M+H-H2O]+,20.0,val,O=C(CSC1CCCC1)NCC1(O)CCCc2occc21 +464251,O=C(CSC1CCCC1)NCC1(O)CCCc2c1cco2,292.13658,[M+H-H2O]+,60.0,val,O=C(CSC1CCCC1)NCC1(O)CCCc2occc21 +464252,O=C(CSC1CCCC1)NCC1(O)CCCc2c1cco2,292.13658,[M+H-H2O]+,30.0,val,O=C(CSC1CCCC1)NCC1(O)CCCc2occc21 +464253,O=C(CSC1CCCC1)NCC1(O)CCCc2c1cco2,292.13658,[M+H-H2O]+,20.0,val,O=C(CSC1CCCC1)NCC1(O)CCCc2occc21 +464254,CCC(C(=O)N1CCC(S(C)(=O)=O)CC1)c1ccccc1,310.14714,[M+H]+,20.0,val,CCC(C(=O)N1CCC(S(C)(=O)=O)CC1)c1ccccc1 +464255,CCC(C(=O)N1CCC(S(C)(=O)=O)CC1)c1ccccc1,310.14714,[M+H]+,20.0,val,CCC(C(=O)N1CCC(S(C)(=O)=O)CC1)c1ccccc1 +464256,CCC(C(=O)N1CCC(S(C)(=O)=O)CC1)c1ccccc1,310.14714,[M+H]+,60.0,val,CCC(C(=O)N1CCC(S(C)(=O)=O)CC1)c1ccccc1 +464257,CCC(C(=O)N1CCC(S(C)(=O)=O)CC1)c1ccccc1,310.14714,[M+H]+,30.0,val,CCC(C(=O)N1CCC(S(C)(=O)=O)CC1)c1ccccc1 +464258,CCC(C(=O)N1CCC(S(C)(=O)=O)CC1)c1ccccc1,310.14714,[M+H]+,20.0,val,CCC(C(=O)N1CCC(S(C)(=O)=O)CC1)c1ccccc1 +464259,O=C(CSC1CCCC1)NCC1(O)CCCc2occc21,344.10927,[M+Cl]-,20.0,val,O=C(CSC1CCCC1)NCC1(O)CCCc2occc21 +464260,O=C(CSC1CCCC1)NCC1(O)CCCc2occc21,344.10927,[M+Cl]-,15.0,val,O=C(CSC1CCCC1)NCC1(O)CCCc2occc21 +464261,O=C(CSC1CCCC1)NCC1(O)CCCc2occc21,344.10927,[M+Cl]-,20.0,val,O=C(CSC1CCCC1)NCC1(O)CCCc2occc21 +464262,O=C(NCC1(O)CCOCC1)C1(c2cccs2)CCCC1,308.13259,[M-H]-,20.0,val,O=C(NCC1(O)CCOCC1)C1(c2cccs2)CCCC1 +464263,O=C(NCC1(O)CCOCC1)C1(c2cccs2)CCCC1,308.13259,[M-H]-,20.0,val,O=C(NCC1(O)CCOCC1)C1(c2cccs2)CCCC1 +464264,O=C(NCC1(O)CCOCC1)C1(c2cccs2)CCCC1,308.13259,[M-H]-,60.0,val,O=C(NCC1(O)CCOCC1)C1(c2cccs2)CCCC1 +464265,O=C(NCC1(O)CCOCC1)C1(c2cccs2)CCCC1,308.13259,[M-H]-,30.0,val,O=C(NCC1(O)CCOCC1)C1(c2cccs2)CCCC1 +464266,O=C(NCC1(O)CCOCC1)C1(c2cccs2)CCCC1,308.13259,[M-H]-,20.0,val,O=C(NCC1(O)CCOCC1)C1(c2cccs2)CCCC1 +464267,O=C(NCC1(O)CCOCC1)C1(c2cccs2)CCCC1,354.13807,[M+FA]-,20.0,val,O=C(NCC1(O)CCOCC1)C1(c2cccs2)CCCC1 +464268,O=C(NCC1(O)CCOCC1)C1(c2cccs2)CCCC1,354.13807,[M+FA]-,20.0,val,O=C(NCC1(O)CCOCC1)C1(c2cccs2)CCCC1 +464269,O=C(NCC1(O)CCOCC1)C1(c2cccs2)CCCC1,354.13807,[M+FA]-,60.0,val,O=C(NCC1(O)CCOCC1)C1(c2cccs2)CCCC1 +464270,O=C(NCC1(O)CCOCC1)C1(c2cccs2)CCCC1,354.13807,[M+FA]-,15.0,val,O=C(NCC1(O)CCOCC1)C1(c2cccs2)CCCC1 +464271,O=C(NCC1(O)CCOCC1)C1(c2cccs2)CCCC1,354.13807,[M+FA]-,20.0,val,O=C(NCC1(O)CCOCC1)C1(c2cccs2)CCCC1 +464272,CN(CC1COCCO1)C(=O)C1(c2cccs2)CCCC1,310.14714,[M+H]+,20.0,val,CN(CC1COCCO1)C(=O)C1(c2cccs2)CCCC1 +464273,CN(CC1COCCO1)C(=O)C1(c2cccs2)CCCC1,310.14714,[M+H]+,20.0,val,CN(CC1COCCO1)C(=O)C1(c2cccs2)CCCC1 +464274,CN(CC1COCCO1)C(=O)C1(c2cccs2)CCCC1,310.14714,[M+H]+,60.0,val,CN(CC1COCCO1)C(=O)C1(c2cccs2)CCCC1 +464275,CN(CC1COCCO1)C(=O)C1(c2cccs2)CCCC1,310.14714,[M+H]+,30.0,val,CN(CC1COCCO1)C(=O)C1(c2cccs2)CCCC1 +464276,CN(CC1COCCO1)C(=O)C1(c2cccs2)CCCC1,310.14714,[M+H]+,20.0,val,CN(CC1COCCO1)C(=O)C1(c2cccs2)CCCC1 +464277,CN(CC1COCCO1)C(=O)C1(c2cccs2)CCCC1,310.14714,[M+H]+,20.0,val,CN(CC1COCCO1)C(=O)C1(c2cccs2)CCCC1 +464278,CN(CC1COCCO1)C(=O)C1(c2cccs2)CCCC1,310.14714,[M+H]+,30.0,val,CN(CC1COCCO1)C(=O)C1(c2cccs2)CCCC1 +464279,CN(CC1COCCO1)C(=O)C1(c2cccs2)CCCC1,310.14714,[M+H]+,60.0,val,CN(CC1COCCO1)C(=O)C1(c2cccs2)CCCC1 +464280,CCCCOc1ccc(C(=S)N2CCOCC2)cc1OC,310.14714,[M+H]+,20.0,val,CCCCOc1ccc(C(=S)N2CCOCC2)cc1OC +464281,CCCCOc1ccc(C(=S)N2CCOCC2)cc1OC,310.14714,[M+H]+,20.0,val,CCCCOc1ccc(C(=S)N2CCOCC2)cc1OC +464282,CCCCOc1ccc(C(=S)N2CCOCC2)cc1OC,310.14714,[M+H]+,60.0,val,CCCCOc1ccc(C(=S)N2CCOCC2)cc1OC +464283,CCCCOc1ccc(C(=S)N2CCOCC2)cc1OC,310.14714,[M+H]+,30.0,val,CCCCOc1ccc(C(=S)N2CCOCC2)cc1OC +464284,CCCCOc1ccc(C(=S)N2CCOCC2)cc1OC,310.14714,[M+H]+,20.0,val,CCCCOc1ccc(C(=S)N2CCOCC2)cc1OC +464285,CCCCOc1ccc(C(=S)N2CCOCC2)cc1OC,310.14714,[M+H]+,60.0,val,CCCCOc1ccc(C(=S)N2CCOCC2)cc1OC +464286,CCCCOc1ccc(C(=S)N2CCOCC2)cc1OC,310.14714,[M+H]+,30.0,val,CCCCOc1ccc(C(=S)N2CCOCC2)cc1OC +464287,CCCCOc1ccc(C(=S)N2CCOCC2)cc1OC,310.14714,[M+H]+,20.0,val,CCCCOc1ccc(C(=S)N2CCOCC2)cc1OC +464288,Cc1cccc(CC(=O)N2CC(S(=O)(=O)CC(C)C)C2)c1,310.14714,[M+H]+,20.0,val,Cc1cccc(CC(=O)N2CC(S(=O)(=O)CC(C)C)C2)c1 +464289,Cc1cccc(CC(=O)N2CC(S(=O)(=O)CC(C)C)C2)c1,310.14714,[M+H]+,20.0,val,Cc1cccc(CC(=O)N2CC(S(=O)(=O)CC(C)C)C2)c1 +464290,Cc1cccc(CC(=O)N2CC(S(=O)(=O)CC(C)C)C2)c1,310.14714,[M+H]+,60.0,val,Cc1cccc(CC(=O)N2CC(S(=O)(=O)CC(C)C)C2)c1 +464291,Cc1cccc(CC(=O)N2CC(S(=O)(=O)CC(C)C)C2)c1,310.14714,[M+H]+,30.0,val,Cc1cccc(CC(=O)N2CC(S(=O)(=O)CC(C)C)C2)c1 +464292,Cc1cccc(CC(=O)N2CC(S(=O)(=O)CC(C)C)C2)c1,310.14714,[M+H]+,20.0,val,Cc1cccc(CC(=O)N2CC(S(=O)(=O)CC(C)C)C2)c1 +464293,Cc1cccc(CC(=O)N2CC(S(=O)(=O)CC(C)C)C2)c1,310.14714,[M+H]+,30.0,val,Cc1cccc(CC(=O)N2CC(S(=O)(=O)CC(C)C)C2)c1 +464294,Cc1cccc(CC(=O)N2CC(S(=O)(=O)CC(C)C)C2)c1,310.14714,[M+H]+,20.0,val,Cc1cccc(CC(=O)N2CC(S(=O)(=O)CC(C)C)C2)c1 +464295,Cc1cccc(CC(=O)N2CC(S(=O)(=O)CC(C)C)C2)c1,310.14714,[M+H]+,60.0,val,Cc1cccc(CC(=O)N2CC(S(=O)(=O)CC(C)C)C2)c1 +464296,O=C(CSC1CCCC1)NCC1(O)CCCc2occc21,292.13658,[M+H-H2O]+,20.0,val,O=C(CSC1CCCC1)NCC1(O)CCCc2occc21 +464297,O=C(CSC1CCCC1)NCC1(O)CCCc2occc21,292.13658,[M+H-H2O]+,20.0,val,O=C(CSC1CCCC1)NCC1(O)CCCc2occc21 +464298,O=C(CSC1CCCC1)NCC1(O)CCCc2occc21,292.13658,[M+H-H2O]+,60.0,val,O=C(CSC1CCCC1)NCC1(O)CCCc2occc21 +464299,O=C(CSC1CCCC1)NCC1(O)CCCc2occc21,292.13658,[M+H-H2O]+,30.0,val,O=C(CSC1CCCC1)NCC1(O)CCCc2occc21 +464300,O=C(CSC1CCCC1)NCC1(O)CCCc2occc21,292.13658,[M+H-H2O]+,20.0,val,O=C(CSC1CCCC1)NCC1(O)CCCc2occc21 +464301,CCC(C(=O)N1CCC(S(C)(=O)=O)CC1)c1ccccc1,310.14714,[M+H]+,20.0,val,CCC(C(=O)N1CCC(S(C)(=O)=O)CC1)c1ccccc1 +464302,CCC(C(=O)N1CCC(S(C)(=O)=O)CC1)c1ccccc1,310.14714,[M+H]+,20.0,val,CCC(C(=O)N1CCC(S(C)(=O)=O)CC1)c1ccccc1 +464303,CCC(C(=O)N1CCC(S(C)(=O)=O)CC1)c1ccccc1,310.14714,[M+H]+,60.0,val,CCC(C(=O)N1CCC(S(C)(=O)=O)CC1)c1ccccc1 +464304,CCC(C(=O)N1CCC(S(C)(=O)=O)CC1)c1ccccc1,310.14714,[M+H]+,30.0,val,CCC(C(=O)N1CCC(S(C)(=O)=O)CC1)c1ccccc1 +464305,CCC(C(=O)N1CCC(S(C)(=O)=O)CC1)c1ccccc1,310.14714,[M+H]+,20.0,val,CCC(C(=O)N1CCC(S(C)(=O)=O)CC1)c1ccccc1 +464306,O=C(NCC1(O)CCOCC1)C1(c2cccs2)CCCC1,292.13658,[M+H-H2O]+,20.0,val,O=C(NCC1(O)CCOCC1)C1(c2cccs2)CCCC1 +464307,O=C(NCC1(O)CCOCC1)C1(c2cccs2)CCCC1,292.13658,[M+H-H2O]+,20.0,val,O=C(NCC1(O)CCOCC1)C1(c2cccs2)CCCC1 +464308,O=C(NCC1(O)CCOCC1)C1(c2cccs2)CCCC1,292.13658,[M+H-H2O]+,60.0,val,O=C(NCC1(O)CCOCC1)C1(c2cccs2)CCCC1 +464309,O=C(NCC1(O)CCOCC1)C1(c2cccs2)CCCC1,292.13658,[M+H-H2O]+,30.0,val,O=C(NCC1(O)CCOCC1)C1(c2cccs2)CCCC1 +464310,O=C(NCC1(O)CCOCC1)C1(c2cccs2)CCCC1,292.13658,[M+H-H2O]+,20.0,val,O=C(NCC1(O)CCOCC1)C1(c2cccs2)CCCC1 +464311,O=C(NCC1(O)CCOCC1)C1(c2cccs2)CCCC1,310.14714,[M+H]+,20.0,val,O=C(NCC1(O)CCOCC1)C1(c2cccs2)CCCC1 +464312,O=C(NCC1(O)CCOCC1)C1(c2cccs2)CCCC1,310.14714,[M+H]+,20.0,val,O=C(NCC1(O)CCOCC1)C1(c2cccs2)CCCC1 +464313,O=C(NCC1(O)CCOCC1)C1(c2cccs2)CCCC1,310.14714,[M+H]+,60.0,val,O=C(NCC1(O)CCOCC1)C1(c2cccs2)CCCC1 +464314,O=C(NCC1(O)CCOCC1)C1(c2cccs2)CCCC1,310.14714,[M+H]+,15.0,val,O=C(NCC1(O)CCOCC1)C1(c2cccs2)CCCC1 +464315,O=C(NCC1(O)CCOCC1)C1(c2cccs2)CCCC1,310.14714,[M+H]+,20.0,val,O=C(NCC1(O)CCOCC1)C1(c2cccs2)CCCC1 +464316,CC1C(=O)OCC2=CC[N+]3([O-])CCC(OC(=O)C(C)(O)C1(C)O)C23,342.15473,[M+H]+,20.0,val,CC1C(=O)OCC2=CC[N+]3([O-])CCC(OC(=O)C(C)(O)C1(C)O)C23 +464317,CC1C(=O)OCC2=CC[N+]3([O-])CCC(OC(=O)C(C)(O)C1(C)O)C23,342.15473,[M+H]+,20.0,val,CC1C(=O)OCC2=CC[N+]3([O-])CCC(OC(=O)C(C)(O)C1(C)O)C23 +464318,CC1C(=O)OCC2=CC[N+]3([O-])CCC(OC(=O)C(C)(O)C1(C)O)C23,342.15473,[M+H]+,60.0,val,CC1C(=O)OCC2=CC[N+]3([O-])CCC(OC(=O)C(C)(O)C1(C)O)C23 +464319,CC1C(=O)OCC2=CC[N+]3([O-])CCC(OC(=O)C(C)(O)C1(C)O)C23,342.15473,[M+H]+,20.0,val,CC1C(=O)OCC2=CC[N+]3([O-])CCC(OC(=O)C(C)(O)C1(C)O)C23 +464320,CC1C(=O)OCC2=CC[N+]3([O-])CCC(OC(=O)C(C)(O)C1(C)O)C23,342.15473,[M+H]+,45.0,val,CC1C(=O)OCC2=CC[N+]3([O-])CCC(OC(=O)C(C)(O)C1(C)O)C23 +464321,CC1C(=O)OCC2=CC[N+]3([O-])CCC(OC(=O)C(C)(O)C1(C)O)C23,342.15473,[M+H]+,60.0,val,CC1C(=O)OCC2=CC[N+]3([O-])CCC(OC(=O)C(C)(O)C1(C)O)C23 +464322,CC1C(=O)OCC2=CC[N+]3([O-])CCC(OC(=O)C(C)(O)C1(C)O)C23,342.15473,[M+H]+,20.0,val,CC1C(=O)OCC2=CC[N+]3([O-])CCC(OC(=O)C(C)(O)C1(C)O)C23 +464323,CC1C(=O)OCC2=CC[N+]3([O-])CCC(OC(=O)C(C)(O)C1(C)O)C23,342.15473,[M+H]+,45.0,val,CC1C(=O)OCC2=CC[N+]3([O-])CCC(OC(=O)C(C)(O)C1(C)O)C23 +464324,CS(=O)(=O)NCC1CCCCN1C(=O)NCCc1ccc(Cl)cc1,372.11541,[M-H]-,20.0,val,CS(=O)(=O)NCC1CCCCN1C(=O)NCCc1ccc(Cl)cc1 +464325,CS(=O)(=O)NCC1CCCCN1C(=O)NCCc1ccc(Cl)cc1,372.11541,[M-H]-,20.0,val,CS(=O)(=O)NCC1CCCCN1C(=O)NCCc1ccc(Cl)cc1 +464326,CS(=O)(=O)NCC1CCCCN1C(=O)NCCc1ccc(Cl)cc1,372.11541,[M-H]-,60.0,val,CS(=O)(=O)NCC1CCCCN1C(=O)NCCc1ccc(Cl)cc1 +464327,CS(=O)(=O)NCC1CCCCN1C(=O)NCCc1ccc(Cl)cc1,372.11541,[M-H]-,15.0,val,CS(=O)(=O)NCC1CCCCN1C(=O)NCCc1ccc(Cl)cc1 +464328,CS(=O)(=O)NCC1CCCCN1C(=O)NCCc1ccc(Cl)cc1,372.11541,[M-H]-,20.0,val,CS(=O)(=O)NCC1CCCCN1C(=O)NCCc1ccc(Cl)cc1 +464329,CS(=O)(=O)NCC1CCCCN1C(=O)NCCc1ccc(Cl)cc1,372.11541,[M-H]-,60.0,val,CS(=O)(=O)NCC1CCCCN1C(=O)NCCc1ccc(Cl)cc1 +464330,CS(=O)(=O)NCC1CCCCN1C(=O)NCCc1ccc(Cl)cc1,372.11541,[M-H]-,15.0,val,CS(=O)(=O)NCC1CCCCN1C(=O)NCCc1ccc(Cl)cc1 +464331,CS(=O)(=O)NCC1CCCCN1C(=O)NCCc1ccc(Cl)cc1,372.11541,[M-H]-,20.0,val,CS(=O)(=O)NCC1CCCCN1C(=O)NCCc1ccc(Cl)cc1 +464332,CS(=O)(=O)NCC1CCCCN1C(=O)NCCc1ccc(Cl)cc1,408.09209,[M+Cl]-,20.0,val,CS(=O)(=O)NCC1CCCCN1C(=O)NCCc1ccc(Cl)cc1 +464333,CS(=O)(=O)NCC1CCCCN1C(=O)NCCc1ccc(Cl)cc1,408.09209,[M+Cl]-,20.0,val,CS(=O)(=O)NCC1CCCCN1C(=O)NCCc1ccc(Cl)cc1 +464334,CS(=O)(=O)NCC1CCCCN1C(=O)NCCc1ccc(Cl)cc1,408.09209,[M+Cl]-,60.0,val,CS(=O)(=O)NCC1CCCCN1C(=O)NCCc1ccc(Cl)cc1 +464335,CS(=O)(=O)NCC1CCCCN1C(=O)NCCc1ccc(Cl)cc1,408.09209,[M+Cl]-,15.0,val,CS(=O)(=O)NCC1CCCCN1C(=O)NCCc1ccc(Cl)cc1 +464336,CS(=O)(=O)NCC1CCCCN1C(=O)NCCc1ccc(Cl)cc1,408.09209,[M+Cl]-,20.0,val,CS(=O)(=O)NCC1CCCCN1C(=O)NCCc1ccc(Cl)cc1 +464337,CS(=O)(=O)NCC1CCCCN1C(=O)NCCc1ccc(Cl)cc1,418.12089,[M+FA]-,20.0,val,CS(=O)(=O)NCC1CCCCN1C(=O)NCCc1ccc(Cl)cc1 +464338,CS(=O)(=O)NCC1CCCCN1C(=O)NCCc1ccc(Cl)cc1,418.12089,[M+FA]-,20.0,val,CS(=O)(=O)NCC1CCCCN1C(=O)NCCc1ccc(Cl)cc1 +464339,CS(=O)(=O)NCC1CCCCN1C(=O)NCCc1ccc(Cl)cc1,418.12089,[M+FA]-,60.0,val,CS(=O)(=O)NCC1CCCCN1C(=O)NCCc1ccc(Cl)cc1 +464340,CS(=O)(=O)NCC1CCCCN1C(=O)NCCc1ccc(Cl)cc1,418.12089,[M+FA]-,15.0,val,CS(=O)(=O)NCC1CCCCN1C(=O)NCCc1ccc(Cl)cc1 +464341,CS(=O)(=O)NCC1CCCCN1C(=O)NCCc1ccc(Cl)cc1,418.12089,[M+FA]-,20.0,val,CS(=O)(=O)NCC1CCCCN1C(=O)NCCc1ccc(Cl)cc1 +464342,CS(=O)(=O)NCC1CCCCN1C(=O)NCCc1ccc(Cl)cc1,374.12997,[M+H]+,20.0,val,CS(=O)(=O)NCC1CCCCN1C(=O)NCCc1ccc(Cl)cc1 +464343,CS(=O)(=O)NCC1CCCCN1C(=O)NCCc1ccc(Cl)cc1,374.12997,[M+H]+,20.0,val,CS(=O)(=O)NCC1CCCCN1C(=O)NCCc1ccc(Cl)cc1 +464344,CS(=O)(=O)NCC1CCCCN1C(=O)NCCc1ccc(Cl)cc1,374.12997,[M+H]+,60.0,val,CS(=O)(=O)NCC1CCCCN1C(=O)NCCc1ccc(Cl)cc1 +464345,CS(=O)(=O)NCC1CCCCN1C(=O)NCCc1ccc(Cl)cc1,374.12997,[M+H]+,15.0,val,CS(=O)(=O)NCC1CCCCN1C(=O)NCCc1ccc(Cl)cc1 +464346,CS(=O)(=O)NCC1CCCCN1C(=O)NCCc1ccc(Cl)cc1,374.12997,[M+H]+,20.0,val,CS(=O)(=O)NCC1CCCCN1C(=O)NCCc1ccc(Cl)cc1 +464347,Cc1c(C(=O)N2CCC(F)(F)C(CO)C2)nnn1CC1CCCC1,343.19401,[M+H]+,20.0,val,Cc1c(C(=O)N2CCC(F)(F)C(CO)C2)nnn1CC1CCCC1 +464348,Cc1c(C(=O)N2CCC(F)(F)C(CO)C2)nnn1CC1CCCC1,343.19401,[M+H]+,20.0,val,Cc1c(C(=O)N2CCC(F)(F)C(CO)C2)nnn1CC1CCCC1 +464349,Cc1c(C(=O)N2CCC(F)(F)C(CO)C2)nnn1CC1CCCC1,343.19401,[M+H]+,60.0,val,Cc1c(C(=O)N2CCC(F)(F)C(CO)C2)nnn1CC1CCCC1 +464350,Cc1c(C(=O)N2CCC(F)(F)C(CO)C2)nnn1CC1CCCC1,343.19401,[M+H]+,30.0,val,Cc1c(C(=O)N2CCC(F)(F)C(CO)C2)nnn1CC1CCCC1 +464351,Cc1c(C(=O)N2CCC(F)(F)C(CO)C2)nnn1CC1CCCC1,343.19401,[M+H]+,20.0,val,Cc1c(C(=O)N2CCC(F)(F)C(CO)C2)nnn1CC1CCCC1 +464352,Cc1c(C(=O)N2CCC(F)(F)C(CO)C2)nnn1CC1CCCC1,343.19401,[M+H]+,60.0,val,Cc1c(C(=O)N2CCC(F)(F)C(CO)C2)nnn1CC1CCCC1 +464353,Cc1c(C(=O)N2CCC(F)(F)C(CO)C2)nnn1CC1CCCC1,343.19401,[M+H]+,30.0,val,Cc1c(C(=O)N2CCC(F)(F)C(CO)C2)nnn1CC1CCCC1 +464354,Cc1c(C(=O)N2CCC(F)(F)C(CO)C2)nnn1CC1CCCC1,343.19401,[M+H]+,20.0,val,Cc1c(C(=O)N2CCC(F)(F)C(CO)C2)nnn1CC1CCCC1 +464355,CCn1nccc1[C@@H]1OCC[C@H]1C(=O)N1CCN(CC(F)F)CC1,343.19401,[M+H]+,20.0,val,CCn1nccc1[C@@H]1OCC[C@H]1C(=O)N1CCN(CC(F)F)CC1 +464356,CCn1nccc1[C@@H]1OCC[C@H]1C(=O)N1CCN(CC(F)F)CC1,343.19401,[M+H]+,20.0,val,CCn1nccc1[C@@H]1OCC[C@H]1C(=O)N1CCN(CC(F)F)CC1 +464357,CCn1nccc1[C@@H]1OCC[C@H]1C(=O)N1CCN(CC(F)F)CC1,343.19401,[M+H]+,30.0,val,CCn1nccc1[C@@H]1OCC[C@H]1C(=O)N1CCN(CC(F)F)CC1 +464358,CCn1nccc1[C@@H]1OCC[C@H]1C(=O)N1CCN(CC(F)F)CC1,343.19401,[M+H]+,60.0,val,CCn1nccc1[C@@H]1OCC[C@H]1C(=O)N1CCN(CC(F)F)CC1 +464359,CCn1nccc1[C@@H]1OCC[C@H]1C(=O)N1CCN(CC(F)F)CC1,343.19401,[M+H]+,15.0,val,CCn1nccc1[C@@H]1OCC[C@H]1C(=O)N1CCN(CC(F)F)CC1 +464360,CCn1nccc1[C@@H]1OCC[C@H]1C(=O)N1CCN(CC(F)F)CC1,343.19401,[M+H]+,20.0,val,CCn1nccc1[C@@H]1OCC[C@H]1C(=O)N1CCN(CC(F)F)CC1 +464361,CCn1nccc1[C@@H]1OCC[C@H]1C(=O)N1CCN(CC(F)F)CC1,343.19401,[M+H]+,60.0,val,CCn1nccc1[C@@H]1OCC[C@H]1C(=O)N1CCN(CC(F)F)CC1 +464362,CCn1nccc1[C@@H]1OCC[C@H]1C(=O)N1CCN(CC(F)F)CC1,343.19401,[M+H]+,20.0,val,CCn1nccc1[C@@H]1OCC[C@H]1C(=O)N1CCN(CC(F)F)CC1 +464363,O=S(=O)(c1ccccc1O)N1CCC(CN2CCCC2)CC1,325.15804,[M+H]+,20.0,val,O=S(=O)(c1ccccc1O)N1CCC(CN2CCCC2)CC1 +464364,O=S(=O)(c1ccccc1O)N1CCC(CN2CCCC2)CC1,325.15804,[M+H]+,20.0,val,O=S(=O)(c1ccccc1O)N1CCC(CN2CCCC2)CC1 +464365,O=S(=O)(c1ccccc1O)N1CCC(CN2CCCC2)CC1,325.15804,[M+H]+,60.0,val,O=S(=O)(c1ccccc1O)N1CCC(CN2CCCC2)CC1 +464366,O=S(=O)(c1ccccc1O)N1CCC(CN2CCCC2)CC1,325.15804,[M+H]+,30.0,val,O=S(=O)(c1ccccc1O)N1CCC(CN2CCCC2)CC1 +464367,O=S(=O)(c1ccccc1O)N1CCC(CN2CCCC2)CC1,325.15804,[M+H]+,20.0,val,O=S(=O)(c1ccccc1O)N1CCC(CN2CCCC2)CC1 +464368,O=S(=O)(c1ccccc1O)N1CCC(CN2CCCC2)CC1,325.15804,[M+H]+,60.0,val,O=S(=O)(c1ccccc1O)N1CCC(CN2CCCC2)CC1 +464369,O=S(=O)(c1ccccc1O)N1CCC(CN2CCCC2)CC1,325.15804,[M+H]+,30.0,val,O=S(=O)(c1ccccc1O)N1CCC(CN2CCCC2)CC1 +464370,O=S(=O)(c1ccccc1O)N1CCC(CN2CCCC2)CC1,325.15804,[M+H]+,20.0,val,O=S(=O)(c1ccccc1O)N1CCC(CN2CCCC2)CC1 +464371,Cc1cccc(N(CC(=O)NC2CCCC2)S(C)(=O)=O)c1C,369.14897,[M+FA]-,20.0,val,Cc1cccc(N(CC(=O)NC2CCCC2)S(C)(=O)=O)c1C +464372,Cc1cccc(N(CC(=O)NC2CCCC2)S(C)(=O)=O)c1C,369.14897,[M+FA]-,20.0,val,Cc1cccc(N(CC(=O)NC2CCCC2)S(C)(=O)=O)c1C +464373,Cc1cccc(N(CC(=O)NC2CCCC2)S(C)(=O)=O)c1C,369.14897,[M+FA]-,60.0,val,Cc1cccc(N(CC(=O)NC2CCCC2)S(C)(=O)=O)c1C +464374,Cc1cccc(N(CC(=O)NC2CCCC2)S(C)(=O)=O)c1C,369.14897,[M+FA]-,15.0,val,Cc1cccc(N(CC(=O)NC2CCCC2)S(C)(=O)=O)c1C +464375,Cc1cccc(N(CC(=O)NC2CCCC2)S(C)(=O)=O)c1C,369.14897,[M+FA]-,20.0,val,Cc1cccc(N(CC(=O)NC2CCCC2)S(C)(=O)=O)c1C +464376,CC(C)(C)c1ccc(NC(=O)N2CCC(S(C)(=O)=O)C2)cc1,323.14349,[M-H]-,20.0,val,CC(C)(C)c1ccc(NC(=O)N2CCC(S(C)(=O)=O)C2)cc1 +464377,CC(C)(C)c1ccc(NC(=O)N2CCC(S(C)(=O)=O)C2)cc1,323.14349,[M-H]-,20.0,val,CC(C)(C)c1ccc(NC(=O)N2CCC(S(C)(=O)=O)C2)cc1 +464378,CC(C)(C)c1ccc(NC(=O)N2CCC(S(C)(=O)=O)C2)cc1,323.14349,[M-H]-,60.0,val,CC(C)(C)c1ccc(NC(=O)N2CCC(S(C)(=O)=O)C2)cc1 +464379,CC(C)(C)c1ccc(NC(=O)N2CCC(S(C)(=O)=O)C2)cc1,323.14349,[M-H]-,30.0,val,CC(C)(C)c1ccc(NC(=O)N2CCC(S(C)(=O)=O)C2)cc1 +464380,CC(C)(C)c1ccc(NC(=O)N2CCC(S(C)(=O)=O)C2)cc1,323.14349,[M-H]-,20.0,val,CC(C)(C)c1ccc(NC(=O)N2CCC(S(C)(=O)=O)C2)cc1 +464381,CC(C)(C)c1ccc(NC(=O)N2CCC(S(C)(=O)=O)C2)cc1,323.14349,[M-H]-,30.0,val,CC(C)(C)c1ccc(NC(=O)N2CCC(S(C)(=O)=O)C2)cc1 +464382,CC(C)(C)c1ccc(NC(=O)N2CCC(S(C)(=O)=O)C2)cc1,323.14349,[M-H]-,60.0,val,CC(C)(C)c1ccc(NC(=O)N2CCC(S(C)(=O)=O)C2)cc1 +464383,CC(C)(C)c1ccc(NC(=O)N2CCC(S(C)(=O)=O)C2)cc1,323.14349,[M-H]-,20.0,val,CC(C)(C)c1ccc(NC(=O)N2CCC(S(C)(=O)=O)C2)cc1 +464384,CC(C)(C)c1ccc(NC(=O)N2CCC(S(C)(=O)=O)C2)cc1,359.12016,[M+Cl]-,20.0,val,CC(C)(C)c1ccc(NC(=O)N2CCC(S(C)(=O)=O)C2)cc1 +464385,CC(C)(C)c1ccc(NC(=O)N2CCC(S(C)(=O)=O)C2)cc1,369.14897,[M+FA]-,20.0,val,CC(C)(C)c1ccc(NC(=O)N2CCC(S(C)(=O)=O)C2)cc1 +464386,CC(C)(C)c1ccc(NC(=O)N2CCC(S(C)(=O)=O)C2)cc1,369.14897,[M+FA]-,20.0,val,CC(C)(C)c1ccc(NC(=O)N2CCC(S(C)(=O)=O)C2)cc1 +464387,CC(C)(C)c1ccc(NC(=O)N2CCC(S(C)(=O)=O)C2)cc1,369.14897,[M+FA]-,60.0,val,CC(C)(C)c1ccc(NC(=O)N2CCC(S(C)(=O)=O)C2)cc1 +464388,CC(C)(C)c1ccc(NC(=O)N2CCC(S(C)(=O)=O)C2)cc1,369.14897,[M+FA]-,15.0,val,CC(C)(C)c1ccc(NC(=O)N2CCC(S(C)(=O)=O)C2)cc1 +464389,CC(C)(C)c1ccc(NC(=O)N2CCC(S(C)(=O)=O)C2)cc1,369.14897,[M+FA]-,20.0,val,CC(C)(C)c1ccc(NC(=O)N2CCC(S(C)(=O)=O)C2)cc1 +464390,CC(C)(C)c1ccc(NC(=O)N2CCC(S(C)(=O)=O)C2)cc1,369.14897,[M+FA]-,20.0,val,CC(C)(C)c1ccc(NC(=O)N2CCC(S(C)(=O)=O)C2)cc1 +464391,CC(C)(C)c1ccc(NC(=O)N2CCC(S(C)(=O)=O)C2)cc1,369.14897,[M+FA]-,15.0,val,CC(C)(C)c1ccc(NC(=O)N2CCC(S(C)(=O)=O)C2)cc1 +464392,CC(C)(C)c1ccc(NC(=O)N2CCC(S(C)(=O)=O)C2)cc1,369.14897,[M+FA]-,60.0,val,CC(C)(C)c1ccc(NC(=O)N2CCC(S(C)(=O)=O)C2)cc1 +464393,CCOC(=O)c1c(NC(=O)NC2CCCCC2)sc(C)c1C,369.14897,[M+FA]-,20.0,val,CCOC(=O)c1c(NC(=O)NC2CCCCC2)sc(C)c1C +464394,CCOC(=O)c1c(NC(=O)NC2CCCCC2)sc(C)c1C,369.14897,[M+FA]-,20.0,val,CCOC(=O)c1c(NC(=O)NC2CCCCC2)sc(C)c1C +464395,CCOC(=O)c1c(NC(=O)NC2CCCCC2)sc(C)c1C,369.14897,[M+FA]-,60.0,val,CCOC(=O)c1c(NC(=O)NC2CCCCC2)sc(C)c1C +464396,CCOC(=O)c1c(NC(=O)NC2CCCCC2)sc(C)c1C,369.14897,[M+FA]-,15.0,val,CCOC(=O)c1c(NC(=O)NC2CCCCC2)sc(C)c1C +464397,CCOC(=O)c1c(NC(=O)NC2CCCCC2)sc(C)c1C,369.14897,[M+FA]-,20.0,val,CCOC(=O)c1c(NC(=O)NC2CCCCC2)sc(C)c1C +464398,COC1(CNC(=O)NCCOc2ccccc2)CCSCC1,369.14897,[M+FA]-,20.0,val,COC1(CNC(=O)NCCOc2ccccc2)CCSCC1 +464399,COC1(CNC(=O)NCCOc2ccccc2)CCSCC1,369.14897,[M+FA]-,20.0,val,COC1(CNC(=O)NCCOc2ccccc2)CCSCC1 +464400,COC1(CNC(=O)NCCOc2ccccc2)CCSCC1,369.14897,[M+FA]-,60.0,val,COC1(CNC(=O)NCCOc2ccccc2)CCSCC1 +464401,COC1(CNC(=O)NCCOc2ccccc2)CCSCC1,369.14897,[M+FA]-,15.0,val,COC1(CNC(=O)NCCOc2ccccc2)CCSCC1 +464402,COC1(CNC(=O)NCCOc2ccccc2)CCSCC1,369.14897,[M+FA]-,20.0,val,COC1(CNC(=O)NCCOc2ccccc2)CCSCC1 +464403,COC1(CNC(=O)NCCOc2ccccc2)CCSCC1,369.14897,[M+FA]-,15.0,val,COC1(CNC(=O)NCCOc2ccccc2)CCSCC1 +464404,COC1(CNC(=O)NCCOc2ccccc2)CCSCC1,369.14897,[M+FA]-,20.0,val,COC1(CNC(=O)NCCOc2ccccc2)CCSCC1 +464405,COC1(CNC(=O)NCCOc2ccccc2)CCSCC1,369.14897,[M+FA]-,60.0,val,COC1(CNC(=O)NCCOc2ccccc2)CCSCC1 +464406,O=S(=O)(CCc1ccccc1)NC1CN(C2CCOCC2)C1,323.14349,[M-H]-,20.0,val,O=S(=O)(CCc1ccccc1)NC1CN(C2CCOCC2)C1 +464407,O=S(=O)(CCc1ccccc1)NC1CN(C2CCOCC2)C1,323.14349,[M-H]-,20.0,val,O=S(=O)(CCc1ccccc1)NC1CN(C2CCOCC2)C1 +464408,O=S(=O)(CCc1ccccc1)NC1CN(C2CCOCC2)C1,323.14349,[M-H]-,60.0,val,O=S(=O)(CCc1ccccc1)NC1CN(C2CCOCC2)C1 +464409,O=S(=O)(CCc1ccccc1)NC1CN(C2CCOCC2)C1,323.14349,[M-H]-,15.0,val,O=S(=O)(CCc1ccccc1)NC1CN(C2CCOCC2)C1 +464410,O=S(=O)(CCc1ccccc1)NC1CN(C2CCOCC2)C1,323.14349,[M-H]-,20.0,val,O=S(=O)(CCc1ccccc1)NC1CN(C2CCOCC2)C1 +464411,CN(c1ccc(C(=O)NC2CCCCCC2)cc1)S(C)(=O)=O,369.14897,[M+FA]-,20.0,val,CN(c1ccc(C(=O)NC2CCCCCC2)cc1)S(C)(=O)=O +464412,CN(c1ccc(C(=O)NC2CCCCCC2)cc1)S(C)(=O)=O,369.14897,[M+FA]-,20.0,val,CN(c1ccc(C(=O)NC2CCCCCC2)cc1)S(C)(=O)=O +464413,CN(c1ccc(C(=O)NC2CCCCCC2)cc1)S(C)(=O)=O,369.14897,[M+FA]-,60.0,val,CN(c1ccc(C(=O)NC2CCCCCC2)cc1)S(C)(=O)=O +464414,CN(c1ccc(C(=O)NC2CCCCCC2)cc1)S(C)(=O)=O,369.14897,[M+FA]-,15.0,val,CN(c1ccc(C(=O)NC2CCCCCC2)cc1)S(C)(=O)=O +464415,CN(c1ccc(C(=O)NC2CCCCCC2)cc1)S(C)(=O)=O,369.14897,[M+FA]-,20.0,val,CN(c1ccc(C(=O)NC2CCCCCC2)cc1)S(C)(=O)=O +464416,CN(CC(=O)N1CCCCC(c2ccccc2)C1)S(C)(=O)=O,325.15804,[M+H]+,20.0,val,CN(CC(=O)N1CCCCC(c2ccccc2)C1)S(C)(=O)=O +464417,CN(CC(=O)N1CCCCC(c2ccccc2)C1)S(C)(=O)=O,325.15804,[M+H]+,20.0,val,CN(CC(=O)N1CCCCC(c2ccccc2)C1)S(C)(=O)=O +464418,CN(CC(=O)N1CCCCC(c2ccccc2)C1)S(C)(=O)=O,325.15804,[M+H]+,60.0,val,CN(CC(=O)N1CCCCC(c2ccccc2)C1)S(C)(=O)=O +464419,CN(CC(=O)N1CCCCC(c2ccccc2)C1)S(C)(=O)=O,325.15804,[M+H]+,30.0,val,CN(CC(=O)N1CCCCC(c2ccccc2)C1)S(C)(=O)=O +464420,CN(CC(=O)N1CCCCC(c2ccccc2)C1)S(C)(=O)=O,325.15804,[M+H]+,20.0,val,CN(CC(=O)N1CCCCC(c2ccccc2)C1)S(C)(=O)=O +464421,CN(CC(=O)N1CCCCC(c2ccccc2)C1)S(C)(=O)=O,325.15804,[M+H]+,30.0,val,CN(CC(=O)N1CCCCC(c2ccccc2)C1)S(C)(=O)=O +464422,CN(CC(=O)N1CCCCC(c2ccccc2)C1)S(C)(=O)=O,325.15804,[M+H]+,20.0,val,CN(CC(=O)N1CCCCC(c2ccccc2)C1)S(C)(=O)=O +464423,CN(CC(=O)N1CCCCC(c2ccccc2)C1)S(C)(=O)=O,325.15804,[M+H]+,60.0,val,CN(CC(=O)N1CCCCC(c2ccccc2)C1)S(C)(=O)=O +464424,O=S(=O)(Cc1ccccc1)N1CCN(CC(O)C2CC2)CC1,307.14748,[M+H-H2O]+,20.0,val,O=S(=O)(Cc1ccccc1)N1CCN(CC(O)C2CC2)CC1 +464425,O=S(=O)(Cc1ccccc1)N1CCN(CC(O)C2CC2)CC1,307.14748,[M+H-H2O]+,20.0,val,O=S(=O)(Cc1ccccc1)N1CCN(CC(O)C2CC2)CC1 +464426,O=S(=O)(Cc1ccccc1)N1CCN(CC(O)C2CC2)CC1,307.14748,[M+H-H2O]+,60.0,val,O=S(=O)(Cc1ccccc1)N1CCN(CC(O)C2CC2)CC1 +464427,O=S(=O)(Cc1ccccc1)N1CCN(CC(O)C2CC2)CC1,307.14748,[M+H-H2O]+,30.0,val,O=S(=O)(Cc1ccccc1)N1CCN(CC(O)C2CC2)CC1 +464428,O=S(=O)(Cc1ccccc1)N1CCN(CC(O)C2CC2)CC1,307.14748,[M+H-H2O]+,20.0,val,O=S(=O)(Cc1ccccc1)N1CCN(CC(O)C2CC2)CC1 +464429,O=S(=O)(Cc1ccccc1)N1CCN(CC(O)C2CC2)CC1,325.15804,[M+H]+,20.0,val,O=S(=O)(Cc1ccccc1)N1CCN(CC(O)C2CC2)CC1 +464430,O=S(=O)(Cc1ccccc1)N1CCN(CC(O)C2CC2)CC1,325.15804,[M+H]+,20.0,val,O=S(=O)(Cc1ccccc1)N1CCN(CC(O)C2CC2)CC1 +464431,O=S(=O)(Cc1ccccc1)N1CCN(CC(O)C2CC2)CC1,325.15804,[M+H]+,60.0,val,O=S(=O)(Cc1ccccc1)N1CCN(CC(O)C2CC2)CC1 +464432,O=S(=O)(Cc1ccccc1)N1CCN(CC(O)C2CC2)CC1,325.15804,[M+H]+,30.0,val,O=S(=O)(Cc1ccccc1)N1CCN(CC(O)C2CC2)CC1 +464433,O=S(=O)(Cc1ccccc1)N1CCN(CC(O)C2CC2)CC1,325.15804,[M+H]+,20.0,val,O=S(=O)(Cc1ccccc1)N1CCN(CC(O)C2CC2)CC1 +464434,O=S(=O)(Cc1ccccc1)N1CCN(CC(O)C2CC2)CC1,325.15804,[M+H]+,60.0,val,O=S(=O)(Cc1ccccc1)N1CCN(CC(O)C2CC2)CC1 +464435,O=S(=O)(Cc1ccccc1)N1CCN(CC(O)C2CC2)CC1,325.15804,[M+H]+,30.0,val,O=S(=O)(Cc1ccccc1)N1CCN(CC(O)C2CC2)CC1 +464436,O=S(=O)(Cc1ccccc1)N1CCN(CC(O)C2CC2)CC1,325.15804,[M+H]+,20.0,val,O=S(=O)(Cc1ccccc1)N1CCN(CC(O)C2CC2)CC1 +464437,COc1cccc(CN2CCCC(NS(=O)(=O)C3CC3)C2)c1,325.15804,[M+H]+,20.0,val,COc1cccc(CN2CCCC(NS(=O)(=O)C3CC3)C2)c1 +464438,COc1cccc(CN2CCCC(NS(=O)(=O)C3CC3)C2)c1,325.15804,[M+H]+,20.0,val,COc1cccc(CN2CCCC(NS(=O)(=O)C3CC3)C2)c1 +464439,COc1cccc(CN2CCCC(NS(=O)(=O)C3CC3)C2)c1,325.15804,[M+H]+,60.0,val,COc1cccc(CN2CCCC(NS(=O)(=O)C3CC3)C2)c1 +464440,COc1cccc(CN2CCCC(NS(=O)(=O)C3CC3)C2)c1,325.15804,[M+H]+,30.0,val,COc1cccc(CN2CCCC(NS(=O)(=O)C3CC3)C2)c1 +464441,COc1cccc(CN2CCCC(NS(=O)(=O)C3CC3)C2)c1,325.15804,[M+H]+,20.0,val,COc1cccc(CN2CCCC(NS(=O)(=O)C3CC3)C2)c1 +464442,COc1cccc(CN2CCCC(NS(=O)(=O)C3CC3)C2)c1,325.15804,[M+H]+,45.0,val,COc1cccc(CN2CCCC(NS(=O)(=O)C3CC3)C2)c1 +464443,COc1cccc(CN2CCCC(NS(=O)(=O)C3CC3)C2)c1,325.15804,[M+H]+,60.0,val,COc1cccc(CN2CCCC(NS(=O)(=O)C3CC3)C2)c1 +464444,COc1cccc(CN2CCCC(NS(=O)(=O)C3CC3)C2)c1,325.15804,[M+H]+,20.0,val,COc1cccc(CN2CCCC(NS(=O)(=O)C3CC3)C2)c1 +464445,O=S(=O)(CCc1ccccc1)NC1CN(C2CCOCC2)C1,325.15804,[M+H]+,20.0,val,O=S(=O)(CCc1ccccc1)NC1CN(C2CCOCC2)C1 +464446,O=S(=O)(CCc1ccccc1)NC1CN(C2CCOCC2)C1,325.15804,[M+H]+,20.0,val,O=S(=O)(CCc1ccccc1)NC1CN(C2CCOCC2)C1 +464447,O=S(=O)(CCc1ccccc1)NC1CN(C2CCOCC2)C1,325.15804,[M+H]+,45.0,val,O=S(=O)(CCc1ccccc1)NC1CN(C2CCOCC2)C1 +464448,O=S(=O)(CCc1ccccc1)NC1CN(C2CCOCC2)C1,325.15804,[M+H]+,60.0,val,O=S(=O)(CCc1ccccc1)NC1CN(C2CCOCC2)C1 +464449,O=S(=O)(CCc1ccccc1)NC1CN(C2CCOCC2)C1,325.15804,[M+H]+,20.0,val,O=S(=O)(CCc1ccccc1)NC1CN(C2CCOCC2)C1 +464450,O=S(=O)(CCc1ccccc1)NC1CN(C2CCOCC2)C1,325.15804,[M+H]+,20.0,val,O=S(=O)(CCc1ccccc1)NC1CN(C2CCOCC2)C1 +464451,O=S(=O)(CCc1ccccc1)NC1CN(C2CCOCC2)C1,325.15804,[M+H]+,45.0,val,O=S(=O)(CCc1ccccc1)NC1CN(C2CCOCC2)C1 +464452,O=S(=O)(CCc1ccccc1)NC1CN(C2CCOCC2)C1,325.15804,[M+H]+,60.0,val,O=S(=O)(CCc1ccccc1)NC1CN(C2CCOCC2)C1 +464453,Cc1cccc(N(CC(=O)NC2CCCC2)S(C)(=O)=O)c1C,325.15804,[M+H]+,20.0,val,Cc1cccc(N(CC(=O)NC2CCCC2)S(C)(=O)=O)c1C +464454,Cc1cccc(N(CC(=O)NC2CCCC2)S(C)(=O)=O)c1C,325.15804,[M+H]+,20.0,val,Cc1cccc(N(CC(=O)NC2CCCC2)S(C)(=O)=O)c1C +464455,Cc1cccc(N(CC(=O)NC2CCCC2)S(C)(=O)=O)c1C,325.15804,[M+H]+,60.0,val,Cc1cccc(N(CC(=O)NC2CCCC2)S(C)(=O)=O)c1C +464456,Cc1cccc(N(CC(=O)NC2CCCC2)S(C)(=O)=O)c1C,325.15804,[M+H]+,15.0,val,Cc1cccc(N(CC(=O)NC2CCCC2)S(C)(=O)=O)c1C +464457,Cc1cccc(N(CC(=O)NC2CCCC2)S(C)(=O)=O)c1C,325.15804,[M+H]+,20.0,val,Cc1cccc(N(CC(=O)NC2CCCC2)S(C)(=O)=O)c1C +464458,COC1(CNC(=O)NCCOc2ccccc2)CCSCC1,325.15804,[M+H]+,20.0,val,COC1(CNC(=O)NCCOc2ccccc2)CCSCC1 +464459,COC1(CNC(=O)NCCOc2ccccc2)CCSCC1,325.15804,[M+H]+,20.0,val,COC1(CNC(=O)NCCOc2ccccc2)CCSCC1 +464460,COC1(CNC(=O)NCCOc2ccccc2)CCSCC1,325.15804,[M+H]+,60.0,val,COC1(CNC(=O)NCCOc2ccccc2)CCSCC1 +464461,COC1(CNC(=O)NCCOc2ccccc2)CCSCC1,325.15804,[M+H]+,15.0,val,COC1(CNC(=O)NCCOc2ccccc2)CCSCC1 +464462,COC1(CNC(=O)NCCOc2ccccc2)CCSCC1,325.15804,[M+H]+,20.0,val,COC1(CNC(=O)NCCOc2ccccc2)CCSCC1 +464463,CN(c1ccc(C(=O)NC2CCCCCC2)cc1)S(C)(=O)=O,325.15804,[M+H]+,20.0,val,CN(c1ccc(C(=O)NC2CCCCCC2)cc1)S(C)(=O)=O +464464,CN(c1ccc(C(=O)NC2CCCCCC2)cc1)S(C)(=O)=O,325.15804,[M+H]+,20.0,val,CN(c1ccc(C(=O)NC2CCCCCC2)cc1)S(C)(=O)=O +464465,CN(c1ccc(C(=O)NC2CCCCCC2)cc1)S(C)(=O)=O,325.15804,[M+H]+,60.0,val,CN(c1ccc(C(=O)NC2CCCCCC2)cc1)S(C)(=O)=O +464466,CN(c1ccc(C(=O)NC2CCCCCC2)cc1)S(C)(=O)=O,325.15804,[M+H]+,15.0,val,CN(c1ccc(C(=O)NC2CCCCCC2)cc1)S(C)(=O)=O +464467,CN(c1ccc(C(=O)NC2CCCCCC2)cc1)S(C)(=O)=O,325.15804,[M+H]+,20.0,val,CN(c1ccc(C(=O)NC2CCCCCC2)cc1)S(C)(=O)=O +464468,CN(c1ccc(C(=O)NC2CCCCCC2)cc1)S(C)(=O)=O,325.15804,[M+H]+,45.0,val,CN(c1ccc(C(=O)NC2CCCCCC2)cc1)S(C)(=O)=O +464469,CN(c1ccc(C(=O)NC2CCCCCC2)cc1)S(C)(=O)=O,325.15804,[M+H]+,60.0,val,CN(c1ccc(C(=O)NC2CCCCCC2)cc1)S(C)(=O)=O +464470,CN(c1ccc(C(=O)NC2CCCCCC2)cc1)S(C)(=O)=O,325.15804,[M+H]+,20.0,val,CN(c1ccc(C(=O)NC2CCCCCC2)cc1)S(C)(=O)=O +464471,CCOC(=O)c1c(NC(=O)NC2CCCCC2)sc(C)c1C,325.15804,[M+H]+,15.0,val,CCOC(=O)c1c(NC(=O)NC2CCCCC2)sc(C)c1C +464472,CCOC(=O)c1c(NC(=O)NC2CCCCC2)sc(C)c1C,325.15804,[M+H]+,15.0,val,CCOC(=O)c1c(NC(=O)NC2CCCCC2)sc(C)c1C +464473,CCOC(=O)c1c(NC(=O)NC2CCCCC2)sc(C)c1C,325.15804,[M+H]+,60.0,val,CCOC(=O)c1c(NC(=O)NC2CCCCC2)sc(C)c1C +464474,CCOC(=O)c1c(NC(=O)NC2CCCCC2)sc(C)c1C,325.15804,[M+H]+,20.0,val,CCOC(=O)c1c(NC(=O)NC2CCCCC2)sc(C)c1C +464475,CCOC(=O)c1c(NC(=O)NC2CCCCC2)sc(C)c1C,325.15804,[M+H]+,15.0,val,CCOC(=O)c1c(NC(=O)NC2CCCCC2)sc(C)c1C +464476,COc1cccc(N2CCN(CC3CCS(=O)(=O)C3)CC2)c1,325.15804,[M+H]+,20.0,val,COc1cccc(N2CCN(CC3CCS(=O)(=O)C3)CC2)c1 +464477,COc1cccc(N2CCN(CC3CCS(=O)(=O)C3)CC2)c1,325.15804,[M+H]+,20.0,val,COc1cccc(N2CCN(CC3CCS(=O)(=O)C3)CC2)c1 +464478,COc1cccc(N2CCN(CC3CCS(=O)(=O)C3)CC2)c1,325.15804,[M+H]+,60.0,val,COc1cccc(N2CCN(CC3CCS(=O)(=O)C3)CC2)c1 +464479,COc1cccc(N2CCN(CC3CCS(=O)(=O)C3)CC2)c1,325.15804,[M+H]+,15.0,val,COc1cccc(N2CCN(CC3CCS(=O)(=O)C3)CC2)c1 +464480,COc1cccc(N2CCN(CC3CCS(=O)(=O)C3)CC2)c1,325.15804,[M+H]+,20.0,val,COc1cccc(N2CCN(CC3CCS(=O)(=O)C3)CC2)c1 +464481,CC(C)(C)c1ccc(NC(=O)N2CCC(S(C)(=O)=O)C2)cc1,325.15804,[M+H]+,20.0,val,CC(C)(C)c1ccc(NC(=O)N2CCC(S(C)(=O)=O)C2)cc1 +464482,CC(C)(C)c1ccc(NC(=O)N2CCC(S(C)(=O)=O)C2)cc1,325.15804,[M+H]+,20.0,val,CC(C)(C)c1ccc(NC(=O)N2CCC(S(C)(=O)=O)C2)cc1 +464483,CC(C)(C)c1ccc(NC(=O)N2CCC(S(C)(=O)=O)C2)cc1,325.15804,[M+H]+,60.0,val,CC(C)(C)c1ccc(NC(=O)N2CCC(S(C)(=O)=O)C2)cc1 +464484,CC(C)(C)c1ccc(NC(=O)N2CCC(S(C)(=O)=O)C2)cc1,325.15804,[M+H]+,30.0,val,CC(C)(C)c1ccc(NC(=O)N2CCC(S(C)(=O)=O)C2)cc1 +464485,CC(C)(C)c1ccc(NC(=O)N2CCC(S(C)(=O)=O)C2)cc1,325.15804,[M+H]+,20.0,val,CC(C)(C)c1ccc(NC(=O)N2CCC(S(C)(=O)=O)C2)cc1 +464486,CC(C)(C)c1ccc(NC(=O)N2CCC(S(C)(=O)=O)C2)cc1,325.15804,[M+H]+,30.0,val,CC(C)(C)c1ccc(NC(=O)N2CCC(S(C)(=O)=O)C2)cc1 +464487,CC(C)(C)c1ccc(NC(=O)N2CCC(S(C)(=O)=O)C2)cc1,325.15804,[M+H]+,20.0,val,CC(C)(C)c1ccc(NC(=O)N2CCC(S(C)(=O)=O)C2)cc1 +464488,CC(C)(C)c1ccc(NC(=O)N2CCC(S(C)(=O)=O)C2)cc1,325.15804,[M+H]+,60.0,val,CC(C)(C)c1ccc(NC(=O)N2CCC(S(C)(=O)=O)C2)cc1 +464489,CC(C)NS(=O)(=O)c1ccc(C(=O)N2CCC(C)C(O)C2)cc1,339.1384,[M-H]-,20.0,val,CC(C)NS(=O)(=O)c1ccc(C(=O)N2CCC(C)C(O)C2)cc1 +464490,CC(C)NS(=O)(=O)c1ccc(C(=O)N2CCC(C)C(O)C2)cc1,339.1384,[M-H]-,20.0,val,CC(C)NS(=O)(=O)c1ccc(C(=O)N2CCC(C)C(O)C2)cc1 +464491,CC(C)NS(=O)(=O)c1ccc(C(=O)N2CCC(C)C(O)C2)cc1,339.1384,[M-H]-,60.0,val,CC(C)NS(=O)(=O)c1ccc(C(=O)N2CCC(C)C(O)C2)cc1 +464492,CC(C)NS(=O)(=O)c1ccc(C(=O)N2CCC(C)C(O)C2)cc1,339.1384,[M-H]-,20.0,val,CC(C)NS(=O)(=O)c1ccc(C(=O)N2CCC(C)C(O)C2)cc1 +464493,CC(C)NS(=O)(=O)c1ccc(C(=O)N2CCC(C)C(O)C2)cc1,339.1384,[M-H]-,45.0,val,CC(C)NS(=O)(=O)c1ccc(C(=O)N2CCC(C)C(O)C2)cc1 +464494,CC(C)NS(=O)(=O)c1ccc(C(=O)N2CCC(C)C(O)C2)cc1,339.1384,[M-H]-,60.0,val,CC(C)NS(=O)(=O)c1ccc(C(=O)N2CCC(C)C(O)C2)cc1 +464495,CC(C)NS(=O)(=O)c1ccc(C(=O)N2CCC(C)C(O)C2)cc1,339.1384,[M-H]-,20.0,val,CC(C)NS(=O)(=O)c1ccc(C(=O)N2CCC(C)C(O)C2)cc1 +464496,CC(C)NS(=O)(=O)c1ccc(C(=O)N2CCC(C)C(O)C2)cc1,339.1384,[M-H]-,45.0,val,CC(C)NS(=O)(=O)c1ccc(C(=O)N2CCC(C)C(O)C2)cc1 +464497,CC(C)NS(=O)(=O)c1ccc(C(=O)N2CCC(C)C(O)C2)cc1,375.11508,[M+Cl]-,15.0,val,CC(C)NS(=O)(=O)c1ccc(C(=O)N2CCC(C)C(O)C2)cc1 +464498,CC(C)NS(=O)(=O)c1ccc(C(=O)N2CCC(C)C(O)C2)cc1,375.11508,[M+Cl]-,15.0,val,CC(C)NS(=O)(=O)c1ccc(C(=O)N2CCC(C)C(O)C2)cc1 +464499,CC(C)NS(=O)(=O)c1ccc(C(=O)N2CCC(C)C(O)C2)cc1,375.11508,[M+Cl]-,20.0,val,CC(C)NS(=O)(=O)c1ccc(C(=O)N2CCC(C)C(O)C2)cc1 +464500,CC(C)NS(=O)(=O)c1ccc(C(=O)N2CCC(C)C(O)C2)cc1,375.11508,[M+Cl]-,15.0,val,CC(C)NS(=O)(=O)c1ccc(C(=O)N2CCC(C)C(O)C2)cc1 +464501,CC(C)NS(=O)(=O)c1ccc(C(=O)N2CCC(C)C(O)C2)cc1,385.14388,[M+FA]-,20.0,val,CC(C)NS(=O)(=O)c1ccc(C(=O)N2CCC(C)C(O)C2)cc1 +464502,CC(C)NS(=O)(=O)c1ccc(C(=O)N2CCC(C)C(O)C2)cc1,385.14388,[M+FA]-,20.0,val,CC(C)NS(=O)(=O)c1ccc(C(=O)N2CCC(C)C(O)C2)cc1 +464503,CC(C)NS(=O)(=O)c1ccc(C(=O)N2CCC(C)C(O)C2)cc1,385.14388,[M+FA]-,60.0,val,CC(C)NS(=O)(=O)c1ccc(C(=O)N2CCC(C)C(O)C2)cc1 +464504,CC(C)NS(=O)(=O)c1ccc(C(=O)N2CCC(C)C(O)C2)cc1,385.14388,[M+FA]-,15.0,val,CC(C)NS(=O)(=O)c1ccc(C(=O)N2CCC(C)C(O)C2)cc1 +464505,CC(C)NS(=O)(=O)c1ccc(C(=O)N2CCC(C)C(O)C2)cc1,385.14388,[M+FA]-,20.0,val,CC(C)NS(=O)(=O)c1ccc(C(=O)N2CCC(C)C(O)C2)cc1 +464506,CCN1C(=O)CCc2c1ccc(NS(=O)(=O)CCOC(C)C)c2,339.1384,[M-H]-,20.0,val,CCN1C(=O)CCc2cc(NS(=O)(=O)CCOC(C)C)ccc21 +464507,CCN1C(=O)CCc2c1ccc(NS(=O)(=O)CCOC(C)C)c2,339.1384,[M-H]-,20.0,val,CCN1C(=O)CCc2cc(NS(=O)(=O)CCOC(C)C)ccc21 +464508,CCN1C(=O)CCc2c1ccc(NS(=O)(=O)CCOC(C)C)c2,339.1384,[M-H]-,60.0,val,CCN1C(=O)CCc2cc(NS(=O)(=O)CCOC(C)C)ccc21 +464509,CCN1C(=O)CCc2c1ccc(NS(=O)(=O)CCOC(C)C)c2,339.1384,[M-H]-,20.0,val,CCN1C(=O)CCc2cc(NS(=O)(=O)CCOC(C)C)ccc21 +464510,CCN1C(=O)CCc2c1ccc(NS(=O)(=O)CCOC(C)C)c2,339.1384,[M-H]-,45.0,val,CCN1C(=O)CCc2cc(NS(=O)(=O)CCOC(C)C)ccc21 +464511,CCN1C(=O)CCc2c1ccc(NS(=O)(=O)CCOC(C)C)c2,339.1384,[M-H]-,60.0,val,CCN1C(=O)CCc2cc(NS(=O)(=O)CCOC(C)C)ccc21 +464512,CCN1C(=O)CCc2c1ccc(NS(=O)(=O)CCOC(C)C)c2,339.1384,[M-H]-,20.0,val,CCN1C(=O)CCc2cc(NS(=O)(=O)CCOC(C)C)ccc21 +464513,CCN1C(=O)CCc2c1ccc(NS(=O)(=O)CCOC(C)C)c2,339.1384,[M-H]-,45.0,val,CCN1C(=O)CCc2cc(NS(=O)(=O)CCOC(C)C)ccc21 +464514,CN(C1CCCCC1)S(=O)(=O)Nc1cccc(CCC(=O)O)c1,339.1384,[M-H]-,20.0,val,CN(C1CCCCC1)S(=O)(=O)Nc1cccc(CCC(=O)O)c1 +464515,CN(C1CCCCC1)S(=O)(=O)Nc1cccc(CCC(=O)O)c1,339.1384,[M-H]-,20.0,val,CN(C1CCCCC1)S(=O)(=O)Nc1cccc(CCC(=O)O)c1 +464516,CN(C1CCCCC1)S(=O)(=O)Nc1cccc(CCC(=O)O)c1,339.1384,[M-H]-,60.0,val,CN(C1CCCCC1)S(=O)(=O)Nc1cccc(CCC(=O)O)c1 +464517,CN(C1CCCCC1)S(=O)(=O)Nc1cccc(CCC(=O)O)c1,339.1384,[M-H]-,30.0,val,CN(C1CCCCC1)S(=O)(=O)Nc1cccc(CCC(=O)O)c1 +464518,CN(C1CCCCC1)S(=O)(=O)Nc1cccc(CCC(=O)O)c1,339.1384,[M-H]-,20.0,val,CN(C1CCCCC1)S(=O)(=O)Nc1cccc(CCC(=O)O)c1 +464519,CCN1C(=O)CCc2c1ccc(NS(=O)(=O)CCOC(C)C)c2,341.15295,[M+H]+,20.0,val,CCN1C(=O)CCc2cc(NS(=O)(=O)CCOC(C)C)ccc21 +464520,CCN1C(=O)CCc2c1ccc(NS(=O)(=O)CCOC(C)C)c2,341.15295,[M+H]+,20.0,val,CCN1C(=O)CCc2cc(NS(=O)(=O)CCOC(C)C)ccc21 +464521,CCN1C(=O)CCc2c1ccc(NS(=O)(=O)CCOC(C)C)c2,341.15295,[M+H]+,60.0,val,CCN1C(=O)CCc2cc(NS(=O)(=O)CCOC(C)C)ccc21 +464522,CCN1C(=O)CCc2c1ccc(NS(=O)(=O)CCOC(C)C)c2,341.15295,[M+H]+,20.0,val,CCN1C(=O)CCc2cc(NS(=O)(=O)CCOC(C)C)ccc21 +464523,CCN1C(=O)CCc2c1ccc(NS(=O)(=O)CCOC(C)C)c2,341.15295,[M+H]+,45.0,val,CCN1C(=O)CCc2cc(NS(=O)(=O)CCOC(C)C)ccc21 +464524,CN(C1CCCCC1)S(=O)(=O)Nc1cccc(CCC(=O)O)c1,341.15295,[M+H]+,20.0,val,CN(C1CCCCC1)S(=O)(=O)Nc1cccc(CCC(=O)O)c1 +464525,CN(C1CCCCC1)S(=O)(=O)Nc1cccc(CCC(=O)O)c1,341.15295,[M+H]+,20.0,val,CN(C1CCCCC1)S(=O)(=O)Nc1cccc(CCC(=O)O)c1 +464526,CN(C1CCCCC1)S(=O)(=O)Nc1cccc(CCC(=O)O)c1,341.15295,[M+H]+,60.0,val,CN(C1CCCCC1)S(=O)(=O)Nc1cccc(CCC(=O)O)c1 +464527,CN(C1CCCCC1)S(=O)(=O)Nc1cccc(CCC(=O)O)c1,341.15295,[M+H]+,15.0,val,CN(C1CCCCC1)S(=O)(=O)Nc1cccc(CCC(=O)O)c1 +464528,CN(C1CCCCC1)S(=O)(=O)Nc1cccc(CCC(=O)O)c1,341.15295,[M+H]+,20.0,val,CN(C1CCCCC1)S(=O)(=O)Nc1cccc(CCC(=O)O)c1 +464529,CC(C)NS(=O)(=O)c1ccc(C(=O)N2CCC(C)C(O)C2)cc1,341.15295,[M+H]+,20.0,val,CC(C)NS(=O)(=O)c1ccc(C(=O)N2CCC(C)C(O)C2)cc1 +464530,CC(C)NS(=O)(=O)c1ccc(C(=O)N2CCC(C)C(O)C2)cc1,341.15295,[M+H]+,20.0,val,CC(C)NS(=O)(=O)c1ccc(C(=O)N2CCC(C)C(O)C2)cc1 +464531,CC(C)NS(=O)(=O)c1ccc(C(=O)N2CCC(C)C(O)C2)cc1,341.15295,[M+H]+,60.0,val,CC(C)NS(=O)(=O)c1ccc(C(=O)N2CCC(C)C(O)C2)cc1 +464532,CC(C)NS(=O)(=O)c1ccc(C(=O)N2CCC(C)C(O)C2)cc1,341.15295,[M+H]+,30.0,val,CC(C)NS(=O)(=O)c1ccc(C(=O)N2CCC(C)C(O)C2)cc1 +464533,CC(C)NS(=O)(=O)c1ccc(C(=O)N2CCC(C)C(O)C2)cc1,341.15295,[M+H]+,20.0,val,CC(C)NS(=O)(=O)c1ccc(C(=O)N2CCC(C)C(O)C2)cc1 +464534,CCOC(=O)c1c(NC(=O)CCN2CCOCC2)sc(CC)c1,341.15295,[M+H]+,20.0,val,CCOC(=O)c1cc(CC)sc1NC(=O)CCN1CCOCC1 +464535,CCOC(=O)c1c(NC(=O)CCN2CCOCC2)sc(CC)c1,341.15295,[M+H]+,20.0,val,CCOC(=O)c1cc(CC)sc1NC(=O)CCN1CCOCC1 +464536,CCOC(=O)c1c(NC(=O)CCN2CCOCC2)sc(CC)c1,341.15295,[M+H]+,60.0,val,CCOC(=O)c1cc(CC)sc1NC(=O)CCN1CCOCC1 +464537,CCOC(=O)c1c(NC(=O)CCN2CCOCC2)sc(CC)c1,341.15295,[M+H]+,30.0,val,CCOC(=O)c1cc(CC)sc1NC(=O)CCN1CCOCC1 +464538,CCOC(=O)c1c(NC(=O)CCN2CCOCC2)sc(CC)c1,341.15295,[M+H]+,20.0,val,CCOC(=O)c1cc(CC)sc1NC(=O)CCN1CCOCC1 +464539,CCOC(=O)c1c(NC(=O)CCN2CCOCC2)sc(CC)c1,341.15295,[M+H]+,60.0,val,CCOC(=O)c1cc(CC)sc1NC(=O)CCN1CCOCC1 +464540,CCOC(=O)c1c(NC(=O)CCN2CCOCC2)sc(CC)c1,341.15295,[M+H]+,30.0,val,CCOC(=O)c1cc(CC)sc1NC(=O)CCN1CCOCC1 +464541,CCOC(=O)c1c(NC(=O)CCN2CCOCC2)sc(CC)c1,341.15295,[M+H]+,20.0,val,CCOC(=O)c1cc(CC)sc1NC(=O)CCN1CCOCC1 +464542,CCCNS(=O)(=O)c1ccc(CCC(=O)N2CCOCC2)cc1,339.1384,[M-H]-,20.0,val,CCCNS(=O)(=O)c1ccc(CCC(=O)N2CCOCC2)cc1 +464543,CCCNS(=O)(=O)c1ccc(CCC(=O)N2CCOCC2)cc1,339.1384,[M-H]-,20.0,val,CCCNS(=O)(=O)c1ccc(CCC(=O)N2CCOCC2)cc1 +464544,CCCNS(=O)(=O)c1ccc(CCC(=O)N2CCOCC2)cc1,339.1384,[M-H]-,60.0,val,CCCNS(=O)(=O)c1ccc(CCC(=O)N2CCOCC2)cc1 +464545,CCCNS(=O)(=O)c1ccc(CCC(=O)N2CCOCC2)cc1,339.1384,[M-H]-,20.0,val,CCCNS(=O)(=O)c1ccc(CCC(=O)N2CCOCC2)cc1 +464546,CCCNS(=O)(=O)c1ccc(CCC(=O)N2CCOCC2)cc1,339.1384,[M-H]-,60.0,val,CCCNS(=O)(=O)c1ccc(CCC(=O)N2CCOCC2)cc1 +464547,CCCNS(=O)(=O)c1ccc(CCC(=O)N2CCOCC2)cc1,385.14388,[M+FA]-,20.0,val,CCCNS(=O)(=O)c1ccc(CCC(=O)N2CCOCC2)cc1 +464548,CCCNS(=O)(=O)c1ccc(CCC(=O)N2CCOCC2)cc1,385.14388,[M+FA]-,20.0,val,CCCNS(=O)(=O)c1ccc(CCC(=O)N2CCOCC2)cc1 +464549,CCCNS(=O)(=O)c1ccc(CCC(=O)N2CCOCC2)cc1,385.14388,[M+FA]-,60.0,val,CCCNS(=O)(=O)c1ccc(CCC(=O)N2CCOCC2)cc1 +464550,CCCNS(=O)(=O)c1ccc(CCC(=O)N2CCOCC2)cc1,385.14388,[M+FA]-,15.0,val,CCCNS(=O)(=O)c1ccc(CCC(=O)N2CCOCC2)cc1 +464551,CCCNS(=O)(=O)c1ccc(CCC(=O)N2CCOCC2)cc1,385.14388,[M+FA]-,20.0,val,CCCNS(=O)(=O)c1ccc(CCC(=O)N2CCOCC2)cc1 +464552,CC(C)(C)C(=O)Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1,339.1384,[M-H]-,20.0,val,CC(C)(C)C(=O)Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1 +464553,CC(C)(C)C(=O)Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1,339.1384,[M-H]-,20.0,val,CC(C)(C)C(=O)Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1 +464554,CC(C)(C)C(=O)Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1,339.1384,[M-H]-,60.0,val,CC(C)(C)C(=O)Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1 +464555,CC(C)(C)C(=O)Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1,339.1384,[M-H]-,20.0,val,CC(C)(C)C(=O)Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1 +464556,CC(C)(C)C(=O)Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1,339.1384,[M-H]-,60.0,val,CC(C)(C)C(=O)Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1 +464557,CC(C)(C)C(=O)Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1,339.1384,[M-H]-,20.0,val,CC(C)(C)C(=O)Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1 +464558,CC(C)(C)C(=O)Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1,375.11508,[M+Cl]-,20.0,val,CC(C)(C)C(=O)Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1 +464559,CC(C)(C)C(=O)Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1,375.11508,[M+Cl]-,20.0,val,CC(C)(C)C(=O)Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1 +464560,CC(C)(C)C(=O)Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1,375.11508,[M+Cl]-,60.0,val,CC(C)(C)C(=O)Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1 +464561,CC(C)(C)C(=O)Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1,375.11508,[M+Cl]-,15.0,val,CC(C)(C)C(=O)Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1 +464562,CC(C)(C)C(=O)Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1,385.14388,[M+FA]-,20.0,val,CC(C)(C)C(=O)Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1 +464563,CC(C)(C)C(=O)Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1,385.14388,[M+FA]-,20.0,val,CC(C)(C)C(=O)Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1 +464564,CC(C)(C)C(=O)Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1,385.14388,[M+FA]-,60.0,val,CC(C)(C)C(=O)Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1 +464565,CC(C)(C)C(=O)Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1,385.14388,[M+FA]-,15.0,val,CC(C)(C)C(=O)Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1 +464566,CC(C)(C)C(=O)Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1,385.14388,[M+FA]-,20.0,val,CC(C)(C)C(=O)Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1 +464567,CCOC(=O)c1cc(CC)sc1NC(=O)CCN1CCOCC1,375.11508,[M+Cl]-,20.0,val,CCOC(=O)c1cc(CC)sc1NC(=O)CCN1CCOCC1 +464568,CCOC(=O)c1cc(CC)sc1NC(=O)CCN1CCOCC1,375.11508,[M+Cl]-,20.0,val,CCOC(=O)c1cc(CC)sc1NC(=O)CCN1CCOCC1 +464569,CCOC(=O)c1cc(CC)sc1NC(=O)CCN1CCOCC1,375.11508,[M+Cl]-,60.0,val,CCOC(=O)c1cc(CC)sc1NC(=O)CCN1CCOCC1 +464570,CCOC(=O)c1cc(CC)sc1NC(=O)CCN1CCOCC1,375.11508,[M+Cl]-,15.0,val,CCOC(=O)c1cc(CC)sc1NC(=O)CCN1CCOCC1 +464571,CCOC(=O)c1cc(CC)sc1NC(=O)CCN1CCOCC1,375.11508,[M+Cl]-,20.0,val,CCOC(=O)c1cc(CC)sc1NC(=O)CCN1CCOCC1 +464572,Cc1ccc(N(CC(=O)NCC2CCCO2)S(C)(=O)=O)cc1C,341.15295,[M+H]+,20.0,val,Cc1ccc(N(CC(=O)NCC2CCCO2)S(C)(=O)=O)cc1C +464573,Cc1ccc(N(CC(=O)NCC2CCCO2)S(C)(=O)=O)cc1C,341.15295,[M+H]+,20.0,val,Cc1ccc(N(CC(=O)NCC2CCCO2)S(C)(=O)=O)cc1C +464574,Cc1ccc(N(CC(=O)NCC2CCCO2)S(C)(=O)=O)cc1C,341.15295,[M+H]+,30.0,val,Cc1ccc(N(CC(=O)NCC2CCCO2)S(C)(=O)=O)cc1C +464575,Cc1ccc(N(CC(=O)NCC2CCCO2)S(C)(=O)=O)cc1C,341.15295,[M+H]+,60.0,val,Cc1ccc(N(CC(=O)NCC2CCCO2)S(C)(=O)=O)cc1C +464576,Cc1ccc(N(CC(=O)NCC2CCCO2)S(C)(=O)=O)cc1C,341.15295,[M+H]+,15.0,val,Cc1ccc(N(CC(=O)NCC2CCCO2)S(C)(=O)=O)cc1C +464577,Cc1ccc(N(CC(=O)NCC2CCCO2)S(C)(=O)=O)cc1C,341.15295,[M+H]+,20.0,val,Cc1ccc(N(CC(=O)NCC2CCCO2)S(C)(=O)=O)cc1C +464578,Cc1ccc(N(CC(=O)NCC2CCCO2)S(C)(=O)=O)cc1C,341.15295,[M+H]+,60.0,val,Cc1ccc(N(CC(=O)NCC2CCCO2)S(C)(=O)=O)cc1C +464579,Cc1ccc(N(CC(=O)NCC2CCCO2)S(C)(=O)=O)cc1C,341.15295,[M+H]+,20.0,val,Cc1ccc(N(CC(=O)NCC2CCCO2)S(C)(=O)=O)cc1C +464580,CC(C)(C)C(=O)Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1,341.15295,[M+H]+,20.0,val,CC(C)(C)C(=O)Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1 +464581,CC(C)(C)C(=O)Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1,341.15295,[M+H]+,20.0,val,CC(C)(C)C(=O)Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1 +464582,CC(C)(C)C(=O)Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1,341.15295,[M+H]+,60.0,val,CC(C)(C)C(=O)Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1 +464583,CC(C)(C)C(=O)Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1,341.15295,[M+H]+,30.0,val,CC(C)(C)C(=O)Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1 +464584,CC(C)(C)C(=O)Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1,341.15295,[M+H]+,20.0,val,CC(C)(C)C(=O)Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1 +464585,CC(C)(C)C(=O)Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1,341.15295,[M+H]+,20.0,val,CC(C)(C)C(=O)Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1 +464586,CC(C)(C)C(=O)Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1,341.15295,[M+H]+,30.0,val,CC(C)(C)C(=O)Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1 +464587,CC(C)(C)C(=O)Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1,341.15295,[M+H]+,60.0,val,CC(C)(C)C(=O)Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1 +464588,CCOC(=O)c1cc(CC)sc1NC(=O)CCN1CCOCC1,341.15295,[M+H]+,20.0,val,CCOC(=O)c1cc(CC)sc1NC(=O)CCN1CCOCC1 +464589,CCOC(=O)c1cc(CC)sc1NC(=O)CCN1CCOCC1,341.15295,[M+H]+,20.0,val,CCOC(=O)c1cc(CC)sc1NC(=O)CCN1CCOCC1 +464590,CCOC(=O)c1cc(CC)sc1NC(=O)CCN1CCOCC1,341.15295,[M+H]+,60.0,val,CCOC(=O)c1cc(CC)sc1NC(=O)CCN1CCOCC1 +464591,CCOC(=O)c1cc(CC)sc1NC(=O)CCN1CCOCC1,341.15295,[M+H]+,30.0,val,CCOC(=O)c1cc(CC)sc1NC(=O)CCN1CCOCC1 +464592,CCOC(=O)c1cc(CC)sc1NC(=O)CCN1CCOCC1,341.15295,[M+H]+,20.0,val,CCOC(=O)c1cc(CC)sc1NC(=O)CCN1CCOCC1 +464593,CCOC(=O)c1cc(CC)sc1NC(=O)CCN1CCOCC1,341.15295,[M+H]+,30.0,val,CCOC(=O)c1cc(CC)sc1NC(=O)CCN1CCOCC1 +464594,CCOC(=O)c1cc(CC)sc1NC(=O)CCN1CCOCC1,341.15295,[M+H]+,60.0,val,CCOC(=O)c1cc(CC)sc1NC(=O)CCN1CCOCC1 +464595,CCOC(=O)c1cc(CC)sc1NC(=O)CCN1CCOCC1,341.15295,[M+H]+,20.0,val,CCOC(=O)c1cc(CC)sc1NC(=O)CCN1CCOCC1 +464596,CCCNS(=O)(=O)c1ccc(CCC(=O)N2CCOCC2)cc1,341.15295,[M+H]+,20.0,val,CCCNS(=O)(=O)c1ccc(CCC(=O)N2CCOCC2)cc1 +464597,CCCNS(=O)(=O)c1ccc(CCC(=O)N2CCOCC2)cc1,341.15295,[M+H]+,20.0,val,CCCNS(=O)(=O)c1ccc(CCC(=O)N2CCOCC2)cc1 +464598,CCCNS(=O)(=O)c1ccc(CCC(=O)N2CCOCC2)cc1,341.15295,[M+H]+,60.0,val,CCCNS(=O)(=O)c1ccc(CCC(=O)N2CCOCC2)cc1 +464599,CCCNS(=O)(=O)c1ccc(CCC(=O)N2CCOCC2)cc1,341.15295,[M+H]+,30.0,val,CCCNS(=O)(=O)c1ccc(CCC(=O)N2CCOCC2)cc1 +464600,CCCNS(=O)(=O)c1ccc(CCC(=O)N2CCOCC2)cc1,341.15295,[M+H]+,20.0,val,CCCNS(=O)(=O)c1ccc(CCC(=O)N2CCOCC2)cc1 +464601,COCCN1CCC(NCc2cc3c(cc2)nc[nH]3)CC1,287.18774,[M-H]-,20.0,val,COCCN1CCC(NCc2ccc3nc[nH]c3c2)CC1 +464602,COCCN1CCC(NCc2cc3c(cc2)nc[nH]3)CC1,287.18774,[M-H]-,20.0,val,COCCN1CCC(NCc2ccc3nc[nH]c3c2)CC1 +464603,COCCN1CCC(NCc2cc3c(cc2)nc[nH]3)CC1,287.18774,[M-H]-,60.0,val,COCCN1CCC(NCc2ccc3nc[nH]c3c2)CC1 +464604,COCCN1CCC(NCc2cc3c(cc2)nc[nH]3)CC1,287.18774,[M-H]-,45.0,val,COCCN1CCC(NCc2ccc3nc[nH]c3c2)CC1 +464605,Cn1ncc(C2CC2)c1CNC(=O)C1NCC12CCCC2,289.20229,[M+H]+,20.0,val,Cn1ncc(C2CC2)c1CNC(=O)C1NCC12CCCC2 +464606,Cn1ncc(C2CC2)c1CNC(=O)C1NCC12CCCC2,289.20229,[M+H]+,20.0,val,Cn1ncc(C2CC2)c1CNC(=O)C1NCC12CCCC2 +464607,Cn1ncc(C2CC2)c1CNC(=O)C1NCC12CCCC2,289.20229,[M+H]+,60.0,val,Cn1ncc(C2CC2)c1CNC(=O)C1NCC12CCCC2 +464608,Cn1ncc(C2CC2)c1CNC(=O)C1NCC12CCCC2,289.20229,[M+H]+,30.0,val,Cn1ncc(C2CC2)c1CNC(=O)C1NCC12CCCC2 +464609,Cn1ncc(C2CC2)c1CNC(=O)C1NCC12CCCC2,289.20229,[M+H]+,20.0,val,Cn1ncc(C2CC2)c1CNC(=O)C1NCC12CCCC2 +464610,Cn1ncc(C2CC2)c1CNC(=O)C1NCC12CCCC2,289.20229,[M+H]+,60.0,val,Cn1ncc(C2CC2)c1CNC(=O)C1NCC12CCCC2 +464611,Cn1ncc(C2CC2)c1CNC(=O)C1NCC12CCCC2,289.20229,[M+H]+,30.0,val,Cn1ncc(C2CC2)c1CNC(=O)C1NCC12CCCC2 +464612,Cn1ncc(C2CC2)c1CNC(=O)C1NCC12CCCC2,289.20229,[M+H]+,20.0,val,Cn1ncc(C2CC2)c1CNC(=O)C1NCC12CCCC2 +464613,CC(C)(C)c1nn2ccnc(N3CCC(CO)CC3)c2c1,289.20229,[M+H]+,20.0,val,CC(C)(C)c1cc2c(N3CCC(CO)CC3)nccn2n1 +464614,CC(C)(C)c1nn2ccnc(N3CCC(CO)CC3)c2c1,289.20229,[M+H]+,20.0,val,CC(C)(C)c1cc2c(N3CCC(CO)CC3)nccn2n1 +464615,CC(C)(C)c1nn2ccnc(N3CCC(CO)CC3)c2c1,289.20229,[M+H]+,60.0,val,CC(C)(C)c1cc2c(N3CCC(CO)CC3)nccn2n1 +464616,CC(C)(C)c1nn2ccnc(N3CCC(CO)CC3)c2c1,289.20229,[M+H]+,20.0,val,CC(C)(C)c1cc2c(N3CCC(CO)CC3)nccn2n1 +464617,CC(C)(C)c1nn2ccnc(N3CCC(CO)CC3)c2c1,289.20229,[M+H]+,60.0,val,CC(C)(C)c1cc2c(N3CCC(CO)CC3)nccn2n1 +464618,CC(C)(C)c1nn2ccnc(N3CCC(CO)CC3)c2c1,289.20229,[M+H]+,20.0,val,CC(C)(C)c1cc2c(N3CCC(CO)CC3)nccn2n1 +464619,COCCN1CCC(NCc2cc3c(cc2)nc[nH]3)CC1,289.20229,[M+H]+,20.0,val,COCCN1CCC(NCc2ccc3nc[nH]c3c2)CC1 +464620,COCCN1CCC(NCc2cc3c(cc2)nc[nH]3)CC1,289.20229,[M+H]+,20.0,val,COCCN1CCC(NCc2ccc3nc[nH]c3c2)CC1 +464621,COCCN1CCC(NCc2cc3c(cc2)nc[nH]3)CC1,289.20229,[M+H]+,60.0,val,COCCN1CCC(NCc2ccc3nc[nH]c3c2)CC1 +464622,COCCN1CCC(NCc2cc3c(cc2)nc[nH]3)CC1,289.20229,[M+H]+,30.0,val,COCCN1CCC(NCc2ccc3nc[nH]c3c2)CC1 +464623,COCCN1CCC(NCc2cc3c(cc2)nc[nH]3)CC1,289.20229,[M+H]+,20.0,val,COCCN1CCC(NCc2ccc3nc[nH]c3c2)CC1 +464624,COCCN1CCC(NCc2cc3c(cc2)nc[nH]3)CC1,289.20229,[M+H]+,60.0,val,COCCN1CCC(NCc2ccc3nc[nH]c3c2)CC1 +464625,COCCN1CCC(NCc2cc3c(cc2)nc[nH]3)CC1,289.20229,[M+H]+,30.0,val,COCCN1CCC(NCc2ccc3nc[nH]c3c2)CC1 +464626,COCCN1CCC(NCc2cc3c(cc2)nc[nH]3)CC1,289.20229,[M+H]+,20.0,val,COCCN1CCC(NCc2ccc3nc[nH]c3c2)CC1 +464627,O=C(N[C@@H]1C[C@H]1C1CCCCC1)C1CCCn2ncnc12,289.20229,[M+H]+,30.0,val,O=C(N[C@@H]1C[C@H]1C1CCCCC1)C1CCCn2ncnc21 +464628,O=C(N[C@@H]1C[C@H]1C1CCCCC1)C1CCCn2ncnc12,289.20229,[M+H]+,30.0,val,O=C(N[C@@H]1C[C@H]1C1CCCCC1)C1CCCn2ncnc21 +464629,O=C(N[C@@H]1C[C@H]1C1CCCCC1)C1CCCn2ncnc12,289.20229,[M+H]+,20.0,val,O=C(N[C@@H]1C[C@H]1C1CCCCC1)C1CCCn2ncnc21 +464630,O=C(N[C@@H]1C[C@H]1C1CCCCC1)C1CCCn2ncnc12,289.20229,[M+H]+,60.0,val,O=C(N[C@@H]1C[C@H]1C1CCCCC1)C1CCCn2ncnc21 +464631,O=C(N[C@@H]1C[C@H]1C1CCCCC1)C1CCCn2ncnc12,289.20229,[M+H]+,30.0,val,O=C(N[C@@H]1C[C@H]1C1CCCCC1)C1CCCn2ncnc21 +464632,CCC1(C)CCN(C(=O)c2cnc(C3CC3)nc2N)CC1,289.20229,[M+H]+,20.0,val,CCC1(C)CCN(C(=O)c2cnc(C3CC3)nc2N)CC1 +464633,CCC1(C)CCN(C(=O)c2cnc(C3CC3)nc2N)CC1,289.20229,[M+H]+,20.0,val,CCC1(C)CCN(C(=O)c2cnc(C3CC3)nc2N)CC1 +464634,CCC1(C)CCN(C(=O)c2cnc(C3CC3)nc2N)CC1,289.20229,[M+H]+,60.0,val,CCC1(C)CCN(C(=O)c2cnc(C3CC3)nc2N)CC1 +464635,CCC1(C)CCN(C(=O)c2cnc(C3CC3)nc2N)CC1,289.20229,[M+H]+,20.0,val,CCC1(C)CCN(C(=O)c2cnc(C3CC3)nc2N)CC1 +464636,CCC1(C)CCN(C(=O)c2cnc(C3CC3)nc2N)CC1,289.20229,[M+H]+,45.0,val,CCC1(C)CCN(C(=O)c2cnc(C3CC3)nc2N)CC1 +464637,CCC1(C)CCN(C(=O)c2cnc(C3CC3)nc2N)CC1,289.20229,[M+H]+,60.0,val,CCC1(C)CCN(C(=O)c2cnc(C3CC3)nc2N)CC1 +464638,CCC1(C)CCN(C(=O)c2cnc(C3CC3)nc2N)CC1,289.20229,[M+H]+,20.0,val,CCC1(C)CCN(C(=O)c2cnc(C3CC3)nc2N)CC1 +464639,O=C(CCc1nccnc1)NC1CCN(CC2CC2)CC1,289.20229,[M+H]+,20.0,val,O=C(CCc1cnccn1)NC1CCN(CC2CC2)CC1 +464640,O=C(CCc1nccnc1)NC1CCN(CC2CC2)CC1,289.20229,[M+H]+,20.0,val,O=C(CCc1cnccn1)NC1CCN(CC2CC2)CC1 +464641,O=C(CCc1nccnc1)NC1CCN(CC2CC2)CC1,289.20229,[M+H]+,60.0,val,O=C(CCc1cnccn1)NC1CCN(CC2CC2)CC1 +464642,O=C(CCc1nccnc1)NC1CCN(CC2CC2)CC1,289.20229,[M+H]+,30.0,val,O=C(CCc1cnccn1)NC1CCN(CC2CC2)CC1 +464643,O=C(CCc1nccnc1)NC1CCN(CC2CC2)CC1,289.20229,[M+H]+,20.0,val,O=C(CCc1cnccn1)NC1CCN(CC2CC2)CC1 +464644,O=C(CCc1nccnc1)NC1CCN(CC2CC2)CC1,289.20229,[M+H]+,60.0,val,O=C(CCc1cnccn1)NC1CCN(CC2CC2)CC1 +464645,O=C(CCc1nccnc1)NC1CCN(CC2CC2)CC1,289.20229,[M+H]+,30.0,val,O=C(CCc1cnccn1)NC1CCN(CC2CC2)CC1 +464646,O=C(CCc1nccnc1)NC1CCN(CC2CC2)CC1,289.20229,[M+H]+,20.0,val,O=C(CCc1cnccn1)NC1CCN(CC2CC2)CC1 +464647,CC(NC(=O)C1CCCCC1)C(=O)NCc1nc(C2CC2)no1,319.17757,[M-H]-,20.0,val,CC(NC(=O)C1CCCCC1)C(=O)NCc1nc(C2CC2)no1 +464648,CC(NC(=O)C1CCCCC1)C(=O)NCc1nc(C2CC2)no1,319.17757,[M-H]-,20.0,val,CC(NC(=O)C1CCCCC1)C(=O)NCc1nc(C2CC2)no1 +464649,CC(NC(=O)C1CCCCC1)C(=O)NCc1nc(C2CC2)no1,319.17757,[M-H]-,60.0,val,CC(NC(=O)C1CCCCC1)C(=O)NCc1nc(C2CC2)no1 +464650,CC(NC(=O)C1CCCCC1)C(=O)NCc1nc(C2CC2)no1,319.17757,[M-H]-,30.0,val,CC(NC(=O)C1CCCCC1)C(=O)NCc1nc(C2CC2)no1 +464651,CC(NC(=O)C1CCCCC1)C(=O)NCc1nc(C2CC2)no1,319.17757,[M-H]-,20.0,val,CC(NC(=O)C1CCCCC1)C(=O)NCc1nc(C2CC2)no1 +464652,CC(NC(=O)C1CCCCC1)C(=O)NCc1nc(C2CC2)no1,319.17757,[M-H]-,45.0,val,CC(NC(=O)C1CCCCC1)C(=O)NCc1nc(C2CC2)no1 +464653,CC(NC(=O)C1CCCCC1)C(=O)NCc1nc(C2CC2)no1,319.17757,[M-H]-,60.0,val,CC(NC(=O)C1CCCCC1)C(=O)NCc1nc(C2CC2)no1 +464654,CC(NC(=O)C1CCCCC1)C(=O)NCc1nc(C2CC2)no1,319.17757,[M-H]-,20.0,val,CC(NC(=O)C1CCCCC1)C(=O)NCc1nc(C2CC2)no1 +464655,CC(NC(=O)C1CCCCC1)C(=O)NCc1nc(C2CC2)no1,365.18304,[M+FA]-,20.0,val,CC(NC(=O)C1CCCCC1)C(=O)NCc1nc(C2CC2)no1 +464656,CC(NC(=O)C1CCCCC1)C(=O)NCc1nc(C2CC2)no1,365.18304,[M+FA]-,20.0,val,CC(NC(=O)C1CCCCC1)C(=O)NCc1nc(C2CC2)no1 +464657,CC(NC(=O)C1CCCCC1)C(=O)NCc1nc(C2CC2)no1,365.18304,[M+FA]-,60.0,val,CC(NC(=O)C1CCCCC1)C(=O)NCc1nc(C2CC2)no1 +464658,CC(NC(=O)C1CCCCC1)C(=O)NCc1nc(C2CC2)no1,365.18304,[M+FA]-,15.0,val,CC(NC(=O)C1CCCCC1)C(=O)NCc1nc(C2CC2)no1 +464659,CC(NC(=O)C1CCCCC1)C(=O)NCc1nc(C2CC2)no1,365.18304,[M+FA]-,20.0,val,CC(NC(=O)C1CCCCC1)C(=O)NCc1nc(C2CC2)no1 +464660,CC(NC(=O)CNC(C)(C(N)=O)c1ccccc1)C(=O)N(C)C,319.17757,[M-H]-,20.0,val,CC(NC(=O)CNC(C)(C(N)=O)c1ccccc1)C(=O)N(C)C +464661,CC(NC(=O)CNC(C)(C(N)=O)c1ccccc1)C(=O)N(C)C,319.17757,[M-H]-,20.0,val,CC(NC(=O)CNC(C)(C(N)=O)c1ccccc1)C(=O)N(C)C +464662,CC(NC(=O)CNC(C)(C(N)=O)c1ccccc1)C(=O)N(C)C,319.17757,[M-H]-,60.0,val,CC(NC(=O)CNC(C)(C(N)=O)c1ccccc1)C(=O)N(C)C +464663,CC(NC(=O)CNC(C)(C(N)=O)c1ccccc1)C(=O)N(C)C,319.17757,[M-H]-,30.0,val,CC(NC(=O)CNC(C)(C(N)=O)c1ccccc1)C(=O)N(C)C +464664,CC(NC(=O)CNC(C)(C(N)=O)c1ccccc1)C(=O)N(C)C,319.17757,[M-H]-,20.0,val,CC(NC(=O)CNC(C)(C(N)=O)c1ccccc1)C(=O)N(C)C +464665,CC(NC(=O)CNC(C)(C(N)=O)c1ccccc1)C(=O)N(C)C,365.18304,[M+FA]-,15.0,val,CC(NC(=O)CNC(C)(C(N)=O)c1ccccc1)C(=O)N(C)C +464666,CC(NC(=O)CNC(C)(C(N)=O)c1ccccc1)C(=O)N(C)C,365.18304,[M+FA]-,15.0,val,CC(NC(=O)CNC(C)(C(N)=O)c1ccccc1)C(=O)N(C)C +464667,CC(NC(=O)CNC(C)(C(N)=O)c1ccccc1)C(=O)N(C)C,365.18304,[M+FA]-,20.0,val,CC(NC(=O)CNC(C)(C(N)=O)c1ccccc1)C(=O)N(C)C +464668,CC(NC(=O)CNC(C)(C(N)=O)c1ccccc1)C(=O)N(C)C,365.18304,[M+FA]-,60.0,val,CC(NC(=O)CNC(C)(C(N)=O)c1ccccc1)C(=O)N(C)C +464669,CC(NC(=O)CNC(C)(C(N)=O)c1ccccc1)C(=O)N(C)C,365.18304,[M+FA]-,15.0,val,CC(NC(=O)CNC(C)(C(N)=O)c1ccccc1)C(=O)N(C)C +464670,COC(=O)c1nccc(NCCNC(=O)CC2CCCCC2)n1,319.17757,[M-H]-,20.0,val,COC(=O)c1nccc(NCCNC(=O)CC2CCCCC2)n1 +464671,COC(=O)c1nccc(NCCNC(=O)CC2CCCCC2)n1,319.17757,[M-H]-,20.0,val,COC(=O)c1nccc(NCCNC(=O)CC2CCCCC2)n1 +464672,COC(=O)c1nccc(NCCNC(=O)CC2CCCCC2)n1,319.17757,[M-H]-,60.0,val,COC(=O)c1nccc(NCCNC(=O)CC2CCCCC2)n1 +464673,COC(=O)c1nccc(NCCNC(=O)CC2CCCCC2)n1,319.17757,[M-H]-,30.0,val,COC(=O)c1nccc(NCCNC(=O)CC2CCCCC2)n1 +464674,COC(=O)c1nccc(NCCNC(=O)CC2CCCCC2)n1,319.17757,[M-H]-,20.0,val,COC(=O)c1nccc(NCCNC(=O)CC2CCCCC2)n1 +464675,COC(=O)c1nccc(NCCNC(=O)CC2CCCCC2)n1,319.17757,[M-H]-,60.0,val,COC(=O)c1nccc(NCCNC(=O)CC2CCCCC2)n1 +464676,COC(=O)c1nccc(NCCNC(=O)CC2CCCCC2)n1,319.17757,[M-H]-,30.0,val,COC(=O)c1nccc(NCCNC(=O)CC2CCCCC2)n1 +464677,COC(=O)c1nccc(NCCNC(=O)CC2CCCCC2)n1,319.17757,[M-H]-,20.0,val,COC(=O)c1nccc(NCCNC(=O)CC2CCCCC2)n1 +464678,COC(=O)c1nccc(NCCNC(=O)CC2CCCCC2)n1,365.18304,[M+FA]-,20.0,val,COC(=O)c1nccc(NCCNC(=O)CC2CCCCC2)n1 +464679,COC(=O)c1nccc(NCCNC(=O)CC2CCCCC2)n1,365.18304,[M+FA]-,20.0,val,COC(=O)c1nccc(NCCNC(=O)CC2CCCCC2)n1 +464680,COC(=O)c1nccc(NCCNC(=O)CC2CCCCC2)n1,365.18304,[M+FA]-,60.0,val,COC(=O)c1nccc(NCCNC(=O)CC2CCCCC2)n1 +464681,COC(=O)c1nccc(NCCNC(=O)CC2CCCCC2)n1,365.18304,[M+FA]-,15.0,val,COC(=O)c1nccc(NCCNC(=O)CC2CCCCC2)n1 +464682,COC(=O)c1nccc(NCCNC(=O)CC2CCCCC2)n1,365.18304,[M+FA]-,20.0,val,COC(=O)c1nccc(NCCNC(=O)CC2CCCCC2)n1 +464683,COc1cncc(N2CCN(CC(=O)N3CCOCC3)CC2)c1,321.19212,[M+H]+,20.0,val,COc1cncc(N2CCN(CC(=O)N3CCOCC3)CC2)c1 +464684,COc1cncc(N2CCN(CC(=O)N3CCOCC3)CC2)c1,321.19212,[M+H]+,20.0,val,COc1cncc(N2CCN(CC(=O)N3CCOCC3)CC2)c1 +464685,COc1cncc(N2CCN(CC(=O)N3CCOCC3)CC2)c1,321.19212,[M+H]+,60.0,val,COc1cncc(N2CCN(CC(=O)N3CCOCC3)CC2)c1 +464686,COc1cncc(N2CCN(CC(=O)N3CCOCC3)CC2)c1,321.19212,[M+H]+,30.0,val,COc1cncc(N2CCN(CC(=O)N3CCOCC3)CC2)c1 +464687,COc1cncc(N2CCN(CC(=O)N3CCOCC3)CC2)c1,321.19212,[M+H]+,20.0,val,COc1cncc(N2CCN(CC(=O)N3CCOCC3)CC2)c1 +464688,COc1cncc(N2CCN(CC(=O)N3CCOCC3)CC2)c1,321.19212,[M+H]+,60.0,val,COc1cncc(N2CCN(CC(=O)N3CCOCC3)CC2)c1 +464689,COc1cncc(N2CCN(CC(=O)N3CCOCC3)CC2)c1,321.19212,[M+H]+,30.0,val,COc1cncc(N2CCN(CC(=O)N3CCOCC3)CC2)c1 +464690,COc1cncc(N2CCN(CC(=O)N3CCOCC3)CC2)c1,321.19212,[M+H]+,20.0,val,COc1cncc(N2CCN(CC(=O)N3CCOCC3)CC2)c1 +464691,Cn1cc(N2CC(C(=O)N3CCOCC3(C)C)CCC2=O)cn1,321.19212,[M+H]+,20.0,val,Cn1cc(N2CC(C(=O)N3CCOCC3(C)C)CCC2=O)cn1 +464692,Cn1cc(N2CC(C(=O)N3CCOCC3(C)C)CCC2=O)cn1,321.19212,[M+H]+,20.0,val,Cn1cc(N2CC(C(=O)N3CCOCC3(C)C)CCC2=O)cn1 +464693,Cn1cc(N2CC(C(=O)N3CCOCC3(C)C)CCC2=O)cn1,321.19212,[M+H]+,30.0,val,Cn1cc(N2CC(C(=O)N3CCOCC3(C)C)CCC2=O)cn1 +464694,Cn1cc(N2CC(C(=O)N3CCOCC3(C)C)CCC2=O)cn1,321.19212,[M+H]+,60.0,val,Cn1cc(N2CC(C(=O)N3CCOCC3(C)C)CCC2=O)cn1 +464695,Cn1cc(N2CC(C(=O)N3CCOCC3(C)C)CCC2=O)cn1,321.19212,[M+H]+,20.0,val,Cn1cc(N2CC(C(=O)N3CCOCC3(C)C)CCC2=O)cn1 +464696,Cn1cc(N2CC(C(=O)N3CCOCC3(C)C)CCC2=O)cn1,321.19212,[M+H]+,45.0,val,Cn1cc(N2CC(C(=O)N3CCOCC3(C)C)CCC2=O)cn1 +464697,Cn1cc(N2CC(C(=O)N3CCOCC3(C)C)CCC2=O)cn1,321.19212,[M+H]+,60.0,val,Cn1cc(N2CC(C(=O)N3CCOCC3(C)C)CCC2=O)cn1 +464698,Cn1cc(N2CC(C(=O)N3CCOCC3(C)C)CCC2=O)cn1,321.19212,[M+H]+,20.0,val,Cn1cc(N2CC(C(=O)N3CCOCC3(C)C)CCC2=O)cn1 +464699,CCN1C(=O)C2CN(Cc3nc(C(C)(C)C)co3)CCN2C1=O,321.19212,[M+H]+,20.0,val,CCN1C(=O)C2CN(Cc3nc(C(C)(C)C)co3)CCN2C1=O +464700,CCN1C(=O)C2CN(Cc3nc(C(C)(C)C)co3)CCN2C1=O,321.19212,[M+H]+,20.0,val,CCN1C(=O)C2CN(Cc3nc(C(C)(C)C)co3)CCN2C1=O +464701,CCN1C(=O)C2CN(Cc3nc(C(C)(C)C)co3)CCN2C1=O,321.19212,[M+H]+,60.0,val,CCN1C(=O)C2CN(Cc3nc(C(C)(C)C)co3)CCN2C1=O +464702,CCN1C(=O)C2CN(Cc3nc(C(C)(C)C)co3)CCN2C1=O,321.19212,[M+H]+,30.0,val,CCN1C(=O)C2CN(Cc3nc(C(C)(C)C)co3)CCN2C1=O +464703,CCN1C(=O)C2CN(Cc3nc(C(C)(C)C)co3)CCN2C1=O,321.19212,[M+H]+,20.0,val,CCN1C(=O)C2CN(Cc3nc(C(C)(C)C)co3)CCN2C1=O +464704,CCN1C(=O)C2CN(Cc3nc(C(C)(C)C)co3)CCN2C1=O,321.19212,[M+H]+,60.0,val,CCN1C(=O)C2CN(Cc3nc(C(C)(C)C)co3)CCN2C1=O +464705,CCN1C(=O)C2CN(Cc3nc(C(C)(C)C)co3)CCN2C1=O,321.19212,[M+H]+,30.0,val,CCN1C(=O)C2CN(Cc3nc(C(C)(C)C)co3)CCN2C1=O +464706,CCN1C(=O)C2CN(Cc3nc(C(C)(C)C)co3)CCN2C1=O,321.19212,[M+H]+,20.0,val,CCN1C(=O)C2CN(Cc3nc(C(C)(C)C)co3)CCN2C1=O +464707,CC(NC(=O)C1CCCCC1)C(=O)NCc1nc(C2CC2)no1,321.19212,[M+H]+,20.0,val,CC(NC(=O)C1CCCCC1)C(=O)NCc1nc(C2CC2)no1 +464708,CC(NC(=O)C1CCCCC1)C(=O)NCc1nc(C2CC2)no1,321.19212,[M+H]+,20.0,val,CC(NC(=O)C1CCCCC1)C(=O)NCc1nc(C2CC2)no1 +464709,CC(NC(=O)C1CCCCC1)C(=O)NCc1nc(C2CC2)no1,321.19212,[M+H]+,60.0,val,CC(NC(=O)C1CCCCC1)C(=O)NCc1nc(C2CC2)no1 +464710,CC(NC(=O)C1CCCCC1)C(=O)NCc1nc(C2CC2)no1,321.19212,[M+H]+,15.0,val,CC(NC(=O)C1CCCCC1)C(=O)NCc1nc(C2CC2)no1 +464711,CC(NC(=O)C1CCCCC1)C(=O)NCc1nc(C2CC2)no1,321.19212,[M+H]+,20.0,val,CC(NC(=O)C1CCCCC1)C(=O)NCc1nc(C2CC2)no1 +464712,COC(=O)c1nccc(NCCNC(=O)CC2CCCCC2)n1,321.19212,[M+H]+,20.0,val,COC(=O)c1nccc(NCCNC(=O)CC2CCCCC2)n1 +464713,COC(=O)c1nccc(NCCNC(=O)CC2CCCCC2)n1,321.19212,[M+H]+,20.0,val,COC(=O)c1nccc(NCCNC(=O)CC2CCCCC2)n1 +464714,COC(=O)c1nccc(NCCNC(=O)CC2CCCCC2)n1,321.19212,[M+H]+,30.0,val,COC(=O)c1nccc(NCCNC(=O)CC2CCCCC2)n1 +464715,COC(=O)c1nccc(NCCNC(=O)CC2CCCCC2)n1,321.19212,[M+H]+,60.0,val,COC(=O)c1nccc(NCCNC(=O)CC2CCCCC2)n1 +464716,COC(=O)c1nccc(NCCNC(=O)CC2CCCCC2)n1,321.19212,[M+H]+,20.0,val,COC(=O)c1nccc(NCCNC(=O)CC2CCCCC2)n1 +464717,COC(=O)c1nccc(NCCNC(=O)CC2CCCCC2)n1,321.19212,[M+H]+,45.0,val,COC(=O)c1nccc(NCCNC(=O)CC2CCCCC2)n1 +464718,COC(=O)c1nccc(NCCNC(=O)CC2CCCCC2)n1,321.19212,[M+H]+,60.0,val,COC(=O)c1nccc(NCCNC(=O)CC2CCCCC2)n1 +464719,COC(=O)c1nccc(NCCNC(=O)CC2CCCCC2)n1,321.19212,[M+H]+,20.0,val,COC(=O)c1nccc(NCCNC(=O)CC2CCCCC2)n1 +464720,CCNC(=O)CN1CCCN(C(=O)c2cccn(C)c2=O)CC1,321.19212,[M+H]+,20.0,val,CCNC(=O)CN1CCCN(C(=O)c2cccn(C)c2=O)CC1 +464721,CCNC(=O)CN1CCCN(C(=O)c2cccn(C)c2=O)CC1,321.19212,[M+H]+,20.0,val,CCNC(=O)CN1CCCN(C(=O)c2cccn(C)c2=O)CC1 +464722,CCNC(=O)CN1CCCN(C(=O)c2cccn(C)c2=O)CC1,321.19212,[M+H]+,60.0,val,CCNC(=O)CN1CCCN(C(=O)c2cccn(C)c2=O)CC1 +464723,CCNC(=O)CN1CCCN(C(=O)c2cccn(C)c2=O)CC1,321.19212,[M+H]+,30.0,val,CCNC(=O)CN1CCCN(C(=O)c2cccn(C)c2=O)CC1 +464724,CCNC(=O)CN1CCCN(C(=O)c2cccn(C)c2=O)CC1,321.19212,[M+H]+,20.0,val,CCNC(=O)CN1CCCN(C(=O)c2cccn(C)c2=O)CC1 +464725,CCNC(=O)CN1CCCN(C(=O)c2cccn(C)c2=O)CC1,321.19212,[M+H]+,60.0,val,CCNC(=O)CN1CCCN(C(=O)c2cccn(C)c2=O)CC1 +464726,CCNC(=O)CN1CCCN(C(=O)c2cccn(C)c2=O)CC1,321.19212,[M+H]+,30.0,val,CCNC(=O)CN1CCCN(C(=O)c2cccn(C)c2=O)CC1 +464727,CCNC(=O)CN1CCCN(C(=O)c2cccn(C)c2=O)CC1,321.19212,[M+H]+,20.0,val,CCNC(=O)CN1CCCN(C(=O)c2cccn(C)c2=O)CC1 +464728,CCNC(=O)CN1CCCN(C(=O)c2cccn(C)c2=O)CC1,343.17406,[M+Na]+,20.0,val,CCNC(=O)CN1CCCN(C(=O)c2cccn(C)c2=O)CC1 +464729,CCNC(=O)CN1CCCN(C(=O)c2cccn(C)c2=O)CC1,343.17406,[M+Na]+,20.0,val,CCNC(=O)CN1CCCN(C(=O)c2cccn(C)c2=O)CC1 +464730,CC(NC(=O)CNC(C)(C(N)=O)c1ccccc1)C(=O)N(C)C,321.19212,[M+H]+,20.0,val,CC(NC(=O)CNC(C)(C(N)=O)c1ccccc1)C(=O)N(C)C +464731,CC(NC(=O)CNC(C)(C(N)=O)c1ccccc1)C(=O)N(C)C,321.19212,[M+H]+,20.0,val,CC(NC(=O)CNC(C)(C(N)=O)c1ccccc1)C(=O)N(C)C +464732,CC(NC(=O)CNC(C)(C(N)=O)c1ccccc1)C(=O)N(C)C,321.19212,[M+H]+,15.0,val,CC(NC(=O)CNC(C)(C(N)=O)c1ccccc1)C(=O)N(C)C +464733,CC(NC(=O)CNC(C)(C(N)=O)c1ccccc1)C(=O)N(C)C,321.19212,[M+H]+,60.0,val,CC(NC(=O)CNC(C)(C(N)=O)c1ccccc1)C(=O)N(C)C +464734,CC(NC(=O)CNC(C)(C(N)=O)c1ccccc1)C(=O)N(C)C,321.19212,[M+H]+,30.0,val,CC(NC(=O)CNC(C)(C(N)=O)c1ccccc1)C(=O)N(C)C +464735,CC(NC(=O)CNC(C)(C(N)=O)c1ccccc1)C(=O)N(C)C,321.19212,[M+H]+,20.0,val,CC(NC(=O)CNC(C)(C(N)=O)c1ccccc1)C(=O)N(C)C +464736,CC(NC(=O)CNC(C)(C(N)=O)c1ccccc1)C(=O)N(C)C,321.19212,[M+H]+,60.0,val,CC(NC(=O)CNC(C)(C(N)=O)c1ccccc1)C(=O)N(C)C +464737,CC(NC(=O)CNC(C)(C(N)=O)c1ccccc1)C(=O)N(C)C,321.19212,[M+H]+,20.0,val,CC(NC(=O)CNC(C)(C(N)=O)c1ccccc1)C(=O)N(C)C +464738,CCc1cnc(OC2CCN(C(=O)N3CCOCC3)CC2)nc1,321.19212,[M+H]+,20.0,val,CCc1cnc(OC2CCN(C(=O)N3CCOCC3)CC2)nc1 +464739,CCc1cnc(OC2CCN(C(=O)N3CCOCC3)CC2)nc1,321.19212,[M+H]+,20.0,val,CCc1cnc(OC2CCN(C(=O)N3CCOCC3)CC2)nc1 +464740,CCc1cnc(OC2CCN(C(=O)N3CCOCC3)CC2)nc1,321.19212,[M+H]+,60.0,val,CCc1cnc(OC2CCN(C(=O)N3CCOCC3)CC2)nc1 +464741,CCc1cnc(OC2CCN(C(=O)N3CCOCC3)CC2)nc1,321.19212,[M+H]+,15.0,val,CCc1cnc(OC2CCN(C(=O)N3CCOCC3)CC2)nc1 +464742,CCc1cnc(OC2CCN(C(=O)N3CCOCC3)CC2)nc1,321.19212,[M+H]+,20.0,val,CCc1cnc(OC2CCN(C(=O)N3CCOCC3)CC2)nc1 +464743,CCc1cnc(OC2CCN(C(=O)N3CCOCC3)CC2)nc1,343.17406,[M+Na]+,20.0,val,CCc1cnc(OC2CCN(C(=O)N3CCOCC3)CC2)nc1 +464744,CCc1cnc(OC2CCN(C(=O)N3CCOCC3)CC2)nc1,343.17406,[M+Na]+,20.0,val,CCc1cnc(OC2CCN(C(=O)N3CCOCC3)CC2)nc1 +464745,CCc1cnc(OC2CCN(C(=O)N3CCOCC3)CC2)nc1,343.17406,[M+Na]+,45.0,val,CCc1cnc(OC2CCN(C(=O)N3CCOCC3)CC2)nc1 +464746,CCc1cnc(OC2CCN(C(=O)N3CCOCC3)CC2)nc1,343.17406,[M+Na]+,60.0,val,CCc1cnc(OC2CCN(C(=O)N3CCOCC3)CC2)nc1 +464747,CCc1cnc(OC2CCN(C(=O)N3CCOCC3)CC2)nc1,343.17406,[M+Na]+,20.0,val,CCc1cnc(OC2CCN(C(=O)N3CCOCC3)CC2)nc1 +464748,Cc1cc(=O)n(CC(=O)NC2CCCC2)c(N2CCOCC2)n1,321.19212,[M+H]+,20.0,val,Cc1cc(=O)n(CC(=O)NC2CCCC2)c(N2CCOCC2)n1 +464749,Cc1cc(=O)n(CC(=O)NC2CCCC2)c(N2CCOCC2)n1,321.19212,[M+H]+,20.0,val,Cc1cc(=O)n(CC(=O)NC2CCCC2)c(N2CCOCC2)n1 +464750,Cc1cc(=O)n(CC(=O)NC2CCCC2)c(N2CCOCC2)n1,321.19212,[M+H]+,45.0,val,Cc1cc(=O)n(CC(=O)NC2CCCC2)c(N2CCOCC2)n1 +464751,Cc1cc(=O)n(CC(=O)NC2CCCC2)c(N2CCOCC2)n1,321.19212,[M+H]+,60.0,val,Cc1cc(=O)n(CC(=O)NC2CCCC2)c(N2CCOCC2)n1 +464752,Cc1cc(=O)n(CC(=O)NC2CCCC2)c(N2CCOCC2)n1,321.19212,[M+H]+,20.0,val,Cc1cc(=O)n(CC(=O)NC2CCCC2)c(N2CCOCC2)n1 +464753,Cc1cc(=O)n(CC(=O)NC2CCCC2)c(N2CCOCC2)n1,321.19212,[M+H]+,45.0,val,Cc1cc(=O)n(CC(=O)NC2CCCC2)c(N2CCOCC2)n1 +464754,Cc1cc(=O)n(CC(=O)NC2CCCC2)c(N2CCOCC2)n1,321.19212,[M+H]+,60.0,val,Cc1cc(=O)n(CC(=O)NC2CCCC2)c(N2CCOCC2)n1 +464755,Cc1cc(=O)n(CC(=O)NC2CCCC2)c(N2CCOCC2)n1,321.19212,[M+H]+,20.0,val,Cc1cc(=O)n(CC(=O)NC2CCCC2)c(N2CCOCC2)n1 +464756,Cc1cnc(OC2CCN(C(=O)NCC3CCCO3)CC2)nc1,321.19212,[M+H]+,20.0,val,Cc1cnc(OC2CCN(C(=O)NCC3CCCO3)CC2)nc1 +464757,Cc1cnc(OC2CCN(C(=O)NCC3CCCO3)CC2)nc1,321.19212,[M+H]+,20.0,val,Cc1cnc(OC2CCN(C(=O)NCC3CCCO3)CC2)nc1 +464758,Cc1cnc(OC2CCN(C(=O)NCC3CCCO3)CC2)nc1,321.19212,[M+H]+,30.0,val,Cc1cnc(OC2CCN(C(=O)NCC3CCCO3)CC2)nc1 +464759,Cc1cnc(OC2CCN(C(=O)NCC3CCCO3)CC2)nc1,321.19212,[M+H]+,60.0,val,Cc1cnc(OC2CCN(C(=O)NCC3CCCO3)CC2)nc1 +464760,Cc1cnc(OC2CCN(C(=O)NCC3CCCO3)CC2)nc1,321.19212,[M+H]+,15.0,val,Cc1cnc(OC2CCN(C(=O)NCC3CCCO3)CC2)nc1 +464761,Cc1cnc(OC2CCN(C(=O)NCC3CCCO3)CC2)nc1,321.19212,[M+H]+,20.0,val,Cc1cnc(OC2CCN(C(=O)NCC3CCCO3)CC2)nc1 +464762,Cc1cnc(OC2CCN(C(=O)NCC3CCCO3)CC2)nc1,321.19212,[M+H]+,20.0,val,Cc1cnc(OC2CCN(C(=O)NCC3CCCO3)CC2)nc1 +464763,Cc1cnc(OC2CCN(C(=O)NCC3CCCO3)CC2)nc1,321.19212,[M+H]+,60.0,val,Cc1cnc(OC2CCN(C(=O)NCC3CCCO3)CC2)nc1 +464764,Cc1cnc(OC2CCN(C(=O)NCC3CCCO3)CC2)nc1,343.17406,[M+Na]+,20.0,val,Cc1cnc(OC2CCN(C(=O)NCC3CCCO3)CC2)nc1 +464765,Cc1cnc(OC2CCN(C(=O)NCC3CCCO3)CC2)nc1,343.17406,[M+Na]+,20.0,val,Cc1cnc(OC2CCN(C(=O)NCC3CCCO3)CC2)nc1 +464766,Cc1cnc(OC2CCN(C(=O)NCC3CCCO3)CC2)nc1,343.17406,[M+Na]+,45.0,val,Cc1cnc(OC2CCN(C(=O)NCC3CCCO3)CC2)nc1 +464767,Cc1cnc(OC2CCN(C(=O)NCC3CCCO3)CC2)nc1,343.17406,[M+Na]+,60.0,val,Cc1cnc(OC2CCN(C(=O)NCC3CCCO3)CC2)nc1 +464768,Cc1cnc(OC2CCN(C(=O)NCC3CCCO3)CC2)nc1,343.17406,[M+Na]+,20.0,val,Cc1cnc(OC2CCN(C(=O)NCC3CCCO3)CC2)nc1 +464769,O=C(c1ccc(N2CCN(CCO)CC2)nc1)N1CCOCC1,321.19212,[M+H]+,20.0,val,O=C(c1ccc(N2CCN(CCO)CC2)nc1)N1CCOCC1 +464770,O=C(c1ccc(N2CCN(CCO)CC2)nc1)N1CCOCC1,321.19212,[M+H]+,20.0,val,O=C(c1ccc(N2CCN(CCO)CC2)nc1)N1CCOCC1 +464771,O=C(c1ccc(N2CCN(CCO)CC2)nc1)N1CCOCC1,321.19212,[M+H]+,60.0,val,O=C(c1ccc(N2CCN(CCO)CC2)nc1)N1CCOCC1 +464772,O=C(c1ccc(N2CCN(CCO)CC2)nc1)N1CCOCC1,321.19212,[M+H]+,30.0,val,O=C(c1ccc(N2CCN(CCO)CC2)nc1)N1CCOCC1 +464773,O=C(c1ccc(N2CCN(CCO)CC2)nc1)N1CCOCC1,321.19212,[M+H]+,20.0,val,O=C(c1ccc(N2CCN(CCO)CC2)nc1)N1CCOCC1 +464774,O=C(c1ccc(N2CCN(CCO)CC2)nc1)N1CCOCC1,321.19212,[M+H]+,60.0,val,O=C(c1ccc(N2CCN(CCO)CC2)nc1)N1CCOCC1 +464775,O=C(c1ccc(N2CCN(CCO)CC2)nc1)N1CCOCC1,321.19212,[M+H]+,30.0,val,O=C(c1ccc(N2CCN(CCO)CC2)nc1)N1CCOCC1 +464776,O=C(c1ccc(N2CCN(CCO)CC2)nc1)N1CCOCC1,321.19212,[M+H]+,20.0,val,O=C(c1ccc(N2CCN(CCO)CC2)nc1)N1CCOCC1 +464777,Cc1cnc(OCC2CCCN(C(=O)N3CCOCC3)C2)nc1,321.19212,[M+H]+,20.0,val,Cc1cnc(OCC2CCCN(C(=O)N3CCOCC3)C2)nc1 +464778,Cc1cnc(OCC2CCCN(C(=O)N3CCOCC3)C2)nc1,321.19212,[M+H]+,20.0,val,Cc1cnc(OCC2CCCN(C(=O)N3CCOCC3)C2)nc1 +464779,Cc1cnc(OCC2CCCN(C(=O)N3CCOCC3)C2)nc1,321.19212,[M+H]+,60.0,val,Cc1cnc(OCC2CCCN(C(=O)N3CCOCC3)C2)nc1 +464780,Cc1cnc(OCC2CCCN(C(=O)N3CCOCC3)C2)nc1,321.19212,[M+H]+,15.0,val,Cc1cnc(OCC2CCCN(C(=O)N3CCOCC3)C2)nc1 +464781,Cc1cnc(OCC2CCCN(C(=O)N3CCOCC3)C2)nc1,321.19212,[M+H]+,20.0,val,Cc1cnc(OCC2CCCN(C(=O)N3CCOCC3)C2)nc1 +464782,Cc1cnc(OCC2CCCN(C(=O)N3CCOCC3)C2)nc1,343.17406,[M+Na]+,20.0,val,Cc1cnc(OCC2CCCN(C(=O)N3CCOCC3)C2)nc1 +464783,Cc1cnc(OCC2CCCN(C(=O)N3CCOCC3)C2)nc1,343.17406,[M+Na]+,20.0,val,Cc1cnc(OCC2CCCN(C(=O)N3CCOCC3)C2)nc1 +464784,Cc1cnc(OCC2CCCN(C(=O)N3CCOCC3)C2)nc1,343.17406,[M+Na]+,45.0,val,Cc1cnc(OCC2CCCN(C(=O)N3CCOCC3)C2)nc1 +464785,Cc1cnc(OCC2CCCN(C(=O)N3CCOCC3)C2)nc1,343.17406,[M+Na]+,60.0,val,Cc1cnc(OCC2CCCN(C(=O)N3CCOCC3)C2)nc1 +464786,Cc1cnc(OCC2CCCN(C(=O)N3CCOCC3)C2)nc1,343.17406,[M+Na]+,20.0,val,Cc1cnc(OCC2CCCN(C(=O)N3CCOCC3)C2)nc1 +464787,COc1nn(C)cc1C(=O)N1CCC(C(=O)N2CCCC2)CC1,321.19212,[M+H]+,20.0,val,COc1nn(C)cc1C(=O)N1CCC(C(=O)N2CCCC2)CC1 +464788,COc1nn(C)cc1C(=O)N1CCC(C(=O)N2CCCC2)CC1,321.19212,[M+H]+,20.0,val,COc1nn(C)cc1C(=O)N1CCC(C(=O)N2CCCC2)CC1 +464789,COc1nn(C)cc1C(=O)N1CCC(C(=O)N2CCCC2)CC1,321.19212,[M+H]+,60.0,val,COc1nn(C)cc1C(=O)N1CCC(C(=O)N2CCCC2)CC1 +464790,COc1nn(C)cc1C(=O)N1CCC(C(=O)N2CCCC2)CC1,321.19212,[M+H]+,30.0,val,COc1nn(C)cc1C(=O)N1CCC(C(=O)N2CCCC2)CC1 +464791,COc1nn(C)cc1C(=O)N1CCC(C(=O)N2CCCC2)CC1,321.19212,[M+H]+,20.0,val,COc1nn(C)cc1C(=O)N1CCC(C(=O)N2CCCC2)CC1 +464792,COc1nn(C)cc1C(=O)N1CCC(C(=O)N2CCCC2)CC1,321.19212,[M+H]+,30.0,val,COc1nn(C)cc1C(=O)N1CCC(C(=O)N2CCCC2)CC1 +464793,COc1nn(C)cc1C(=O)N1CCC(C(=O)N2CCCC2)CC1,321.19212,[M+H]+,60.0,val,COc1nn(C)cc1C(=O)N1CCC(C(=O)N2CCCC2)CC1 +464794,COc1nn(C)cc1C(=O)N1CCC(C(=O)N2CCCC2)CC1,321.19212,[M+H]+,20.0,val,COc1nn(C)cc1C(=O)N1CCC(C(=O)N2CCCC2)CC1 +464795,COc1nn(C)cc1C(=O)N1CCC(C(=O)N2CCCC2)CC1,343.17406,[M+Na]+,20.0,val,COc1nn(C)cc1C(=O)N1CCC(C(=O)N2CCCC2)CC1 +464796,COc1nn(C)cc1C(=O)N1CCC(C(=O)N2CCCC2)CC1,343.17406,[M+Na]+,45.0,val,COc1nn(C)cc1C(=O)N1CCC(C(=O)N2CCCC2)CC1 +464797,COc1nn(C)cc1C(=O)N1CCC(C(=O)N2CCCC2)CC1,343.17406,[M+Na]+,20.0,val,COc1nn(C)cc1C(=O)N1CCC(C(=O)N2CCCC2)CC1 +464798,CC(C)(C)OC(=O)N1CCN(c2nc(C3CC3)cc(=O)[nH]2)CC1,321.19212,[M+H]+,20.0,val,CC(C)(C)OC(=O)N1CCN(c2nc(C3CC3)cc(=O)[nH]2)CC1 +464799,CC(C)(C)OC(=O)N1CCN(c2nc(C3CC3)cc(=O)[nH]2)CC1,321.19212,[M+H]+,20.0,val,CC(C)(C)OC(=O)N1CCN(c2nc(C3CC3)cc(=O)[nH]2)CC1 +464800,CC(C)(C)OC(=O)N1CCN(c2nc(C3CC3)cc(=O)[nH]2)CC1,321.19212,[M+H]+,60.0,val,CC(C)(C)OC(=O)N1CCN(c2nc(C3CC3)cc(=O)[nH]2)CC1 +464801,CC(C)(C)OC(=O)N1CCN(c2nc(C3CC3)cc(=O)[nH]2)CC1,321.19212,[M+H]+,15.0,val,CC(C)(C)OC(=O)N1CCN(c2nc(C3CC3)cc(=O)[nH]2)CC1 +464802,CC(C)(C)OC(=O)N1CCN(c2nc(C3CC3)cc(=O)[nH]2)CC1,321.19212,[M+H]+,20.0,val,CC(C)(C)OC(=O)N1CCN(c2nc(C3CC3)cc(=O)[nH]2)CC1 +464803,CC(C)c1nnc(CNc2ncc(S(=O)(=O)N3CCCC3)cc2)n1C,363.16087,[M-H]-,20.0,val,CC(C)c1nnc(CNc2ccc(S(=O)(=O)N3CCCC3)cn2)n1C +464804,CC(C)c1nnc(CNc2ncc(S(=O)(=O)N3CCCC3)cc2)n1C,363.16087,[M-H]-,20.0,val,CC(C)c1nnc(CNc2ccc(S(=O)(=O)N3CCCC3)cn2)n1C +464805,CC(C)c1nnc(CNc2ncc(S(=O)(=O)N3CCCC3)cc2)n1C,363.16087,[M-H]-,60.0,val,CC(C)c1nnc(CNc2ccc(S(=O)(=O)N3CCCC3)cn2)n1C +464806,CC(C)c1nnc(CNc2ncc(S(=O)(=O)N3CCCC3)cc2)n1C,363.16087,[M-H]-,20.0,val,CC(C)c1nnc(CNc2ccc(S(=O)(=O)N3CCCC3)cn2)n1C +464807,CC(C)c1nnc(CNc2ncc(S(=O)(=O)N3CCCC3)cc2)n1C,363.16087,[M-H]-,45.0,val,CC(C)c1nnc(CNc2ccc(S(=O)(=O)N3CCCC3)cn2)n1C +464808,CC(C)c1nnc(CNc2ncc(S(=O)(=O)N3CCCC3)cc2)n1C,409.16635,[M+FA]-,20.0,val,CC(C)c1nnc(CNc2ccc(S(=O)(=O)N3CCCC3)cn2)n1C +464809,CC(C)c1nnc(CNc2ncc(S(=O)(=O)N3CCCC3)cc2)n1C,409.16635,[M+FA]-,20.0,val,CC(C)c1nnc(CNc2ccc(S(=O)(=O)N3CCCC3)cn2)n1C +464810,CC(C)c1nnc(CNc2ncc(S(=O)(=O)N3CCCC3)cc2)n1C,409.16635,[M+FA]-,60.0,val,CC(C)c1nnc(CNc2ccc(S(=O)(=O)N3CCCC3)cn2)n1C +464811,CC(C)c1nnc(CNc2ncc(S(=O)(=O)N3CCCC3)cc2)n1C,409.16635,[M+FA]-,15.0,val,CC(C)c1nnc(CNc2ccc(S(=O)(=O)N3CCCC3)cn2)n1C +464812,CC(C)c1nnc(CNc2ncc(S(=O)(=O)N3CCCC3)cc2)n1C,409.16635,[M+FA]-,20.0,val,CC(C)c1nnc(CNc2ccc(S(=O)(=O)N3CCCC3)cn2)n1C +464813,Cc1nn(-c2nc(NC3CCN(S(C)(=O)=O)CC3C)ncc2)c(C)c1,365.17542,[M+H]+,20.0,val,Cc1cc(C)n(-c2ccnc(NC3CCN(S(C)(=O)=O)CC3C)n2)n1 +464814,Cc1nn(-c2nc(NC3CCN(S(C)(=O)=O)CC3C)ncc2)c(C)c1,365.17542,[M+H]+,20.0,val,Cc1cc(C)n(-c2ccnc(NC3CCN(S(C)(=O)=O)CC3C)n2)n1 +464815,Cc1nn(-c2nc(NC3CCN(S(C)(=O)=O)CC3C)ncc2)c(C)c1,365.17542,[M+H]+,60.0,val,Cc1cc(C)n(-c2ccnc(NC3CCN(S(C)(=O)=O)CC3C)n2)n1 +464816,Cc1nn(-c2nc(NC3CCN(S(C)(=O)=O)CC3C)ncc2)c(C)c1,365.17542,[M+H]+,20.0,val,Cc1cc(C)n(-c2ccnc(NC3CCN(S(C)(=O)=O)CC3C)n2)n1 +464817,Cc1nn(-c2nc(NC3CCN(S(C)(=O)=O)CC3C)ncc2)c(C)c1,365.17542,[M+H]+,45.0,val,Cc1cc(C)n(-c2ccnc(NC3CCN(S(C)(=O)=O)CC3C)n2)n1 +464818,Cc1nn(-c2nc(NC3CCN(S(C)(=O)=O)CC3C)ncc2)c(C)c1,365.17542,[M+H]+,60.0,val,Cc1cc(C)n(-c2ccnc(NC3CCN(S(C)(=O)=O)CC3C)n2)n1 +464819,Cc1nn(-c2nc(NC3CCN(S(C)(=O)=O)CC3C)ncc2)c(C)c1,365.17542,[M+H]+,20.0,val,Cc1cc(C)n(-c2ccnc(NC3CCN(S(C)(=O)=O)CC3C)n2)n1 +464820,Cc1nn(-c2nc(NC3CCN(S(C)(=O)=O)CC3C)ncc2)c(C)c1,365.17542,[M+H]+,45.0,val,Cc1cc(C)n(-c2ccnc(NC3CCN(S(C)(=O)=O)CC3C)n2)n1 +464821,CC(C)c1nnc(CNc2ncc(S(=O)(=O)N3CCCC3)cc2)n1C,365.17542,[M+H]+,20.0,val,CC(C)c1nnc(CNc2ccc(S(=O)(=O)N3CCCC3)cn2)n1C +464822,CC(C)c1nnc(CNc2ncc(S(=O)(=O)N3CCCC3)cc2)n1C,365.17542,[M+H]+,20.0,val,CC(C)c1nnc(CNc2ccc(S(=O)(=O)N3CCCC3)cn2)n1C +464823,CC(C)c1nnc(CNc2ncc(S(=O)(=O)N3CCCC3)cc2)n1C,365.17542,[M+H]+,30.0,val,CC(C)c1nnc(CNc2ccc(S(=O)(=O)N3CCCC3)cn2)n1C +464824,CC(C)c1nnc(CNc2ncc(S(=O)(=O)N3CCCC3)cc2)n1C,365.17542,[M+H]+,60.0,val,CC(C)c1nnc(CNc2ccc(S(=O)(=O)N3CCCC3)cn2)n1C +464825,CC(C)c1nnc(CNc2ncc(S(=O)(=O)N3CCCC3)cc2)n1C,365.17542,[M+H]+,20.0,val,CC(C)c1nnc(CNc2ccc(S(=O)(=O)N3CCCC3)cn2)n1C +464826,CC(C)c1nnc(CNc2ncc(S(=O)(=O)N3CCCC3)cc2)n1C,365.17542,[M+H]+,45.0,val,CC(C)c1nnc(CNc2ccc(S(=O)(=O)N3CCCC3)cn2)n1C +464827,CC(C)c1nnc(CNc2ncc(S(=O)(=O)N3CCCC3)cc2)n1C,365.17542,[M+H]+,60.0,val,CC(C)c1nnc(CNc2ccc(S(=O)(=O)N3CCCC3)cn2)n1C +464828,CC(C)c1nnc(CNc2ncc(S(=O)(=O)N3CCCC3)cc2)n1C,365.17542,[M+H]+,20.0,val,CC(C)c1nnc(CNc2ccc(S(=O)(=O)N3CCCC3)cn2)n1C +464829,C[C@@H]1CC[C@H](O)/C=C/C(=O)O[C@H](C)CC[C@H](O)/C=C/C(=O)O1,357.15549,[M+FA]-,20.0,val,C[C@@H]1CC[C@H](O)/C=C/C(=O)O[C@H](C)CC[C@H](O)/C=C/C(=O)O1 +464830,C[C@@H]1CC[C@H](O)/C=C/C(=O)O[C@H](C)CC[C@H](O)/C=C/C(=O)O1,357.15549,[M+FA]-,60.0,val,C[C@@H]1CC[C@H](O)/C=C/C(=O)O[C@H](C)CC[C@H](O)/C=C/C(=O)O1 +464831,C[C@@H]1CC[C@H](O)/C=C/C(=O)O[C@H](C)CC[C@H](O)/C=C/C(=O)O1,357.15549,[M+FA]-,15.0,val,C[C@@H]1CC[C@H](O)/C=C/C(=O)O[C@H](C)CC[C@H](O)/C=C/C(=O)O1 +464832,C[C@@H]1CC[C@H](O)/C=C/C(=O)O[C@H](C)CC[C@H](O)/C=C/C(=O)O1,357.15549,[M+FA]-,20.0,val,C[C@@H]1CC[C@H](O)/C=C/C(=O)O[C@H](C)CC[C@H](O)/C=C/C(=O)O1 +464833,Cc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(C(C)C)cc1,357.15549,[M+FA]-,20.0,val,Cc1ccc(C(C)C)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1 +464834,Cc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(C(C)C)cc1,357.15549,[M+FA]-,20.0,val,Cc1ccc(C(C)C)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1 +464835,Cc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(C(C)C)cc1,357.15549,[M+FA]-,60.0,val,Cc1ccc(C(C)C)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1 +464836,Cc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(C(C)C)cc1,357.15549,[M+FA]-,15.0,val,Cc1ccc(C(C)C)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1 +464837,Cc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(C(C)C)cc1,357.15549,[M+FA]-,20.0,val,Cc1ccc(C(C)C)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1 +464838,C[C@@H]1CC[C@H](O)/C=C/C(=O)O[C@H](C)CC[C@H](O)/C=C/C(=O)O1,313.16456,[M+H]+,20.0,val,C[C@@H]1CC[C@H](O)/C=C/C(=O)O[C@H](C)CC[C@H](O)/C=C/C(=O)O1 +464839,C[C@@H]1CC[C@H](O)/C=C/C(=O)O[C@H](C)CC[C@H](O)/C=C/C(=O)O1,313.16456,[M+H]+,20.0,val,C[C@@H]1CC[C@H](O)/C=C/C(=O)O[C@H](C)CC[C@H](O)/C=C/C(=O)O1 +464840,C[C@@H]1CC[C@H](O)/C=C/C(=O)O[C@H](C)CC[C@H](O)/C=C/C(=O)O1,313.16456,[M+H]+,60.0,val,C[C@@H]1CC[C@H](O)/C=C/C(=O)O[C@H](C)CC[C@H](O)/C=C/C(=O)O1 +464841,C[C@@H]1CC[C@H](O)/C=C/C(=O)O[C@H](C)CC[C@H](O)/C=C/C(=O)O1,313.16456,[M+H]+,15.0,val,C[C@@H]1CC[C@H](O)/C=C/C(=O)O[C@H](C)CC[C@H](O)/C=C/C(=O)O1 +464842,C[C@@H]1CC[C@H](O)/C=C/C(=O)O[C@H](C)CC[C@H](O)/C=C/C(=O)O1,313.16456,[M+H]+,20.0,val,C[C@@H]1CC[C@H](O)/C=C/C(=O)O[C@H](C)CC[C@H](O)/C=C/C(=O)O1 +464843,CCc1nc(CNC(=O)NC2CCOC23CCCCC3)co1,352.18779,[M+FA]-,20.0,val,CCc1nc(CNC(=O)NC2CCOC23CCCCC3)co1 +464844,CCc1nc(CNC(=O)NC2CCOC23CCCCC3)co1,352.18779,[M+FA]-,20.0,val,CCc1nc(CNC(=O)NC2CCOC23CCCCC3)co1 +464845,CCc1nc(CNC(=O)NC2CCOC23CCCCC3)co1,352.18779,[M+FA]-,60.0,val,CCc1nc(CNC(=O)NC2CCOC23CCCCC3)co1 +464846,CCc1nc(CNC(=O)NC2CCOC23CCCCC3)co1,352.18779,[M+FA]-,15.0,val,CCc1nc(CNC(=O)NC2CCOC23CCCCC3)co1 +464847,CCc1nc(CNC(=O)NC2CCOC23CCCCC3)co1,352.18779,[M+FA]-,20.0,val,CCc1nc(CNC(=O)NC2CCOC23CCCCC3)co1 +464848,CCc1nc(CNC(=O)NC2CCOC23CCCCC3)co1,352.18779,[M+FA]-,60.0,val,CCc1nc(CNC(=O)NC2CCOC23CCCCC3)co1 +464849,CCc1nc(CNC(=O)NC2CCOC23CCCCC3)co1,352.18779,[M+FA]-,15.0,val,CCc1nc(CNC(=O)NC2CCOC23CCCCC3)co1 +464850,CCc1nc(CNC(=O)NC2CCOC23CCCCC3)co1,352.18779,[M+FA]-,20.0,val,CCc1nc(CNC(=O)NC2CCOC23CCCCC3)co1 +464851,CC(C)(C)n1cc(C(=O)NC2(C(=O)O)CCCCCC2)cn1,306.18232,[M-H]-,20.0,val,CC(C)(C)n1cc(C(=O)NC2(C(=O)O)CCCCCC2)cn1 +464852,CC(C)(C)n1cc(C(=O)NC2(C(=O)O)CCCCCC2)cn1,306.18232,[M-H]-,20.0,val,CC(C)(C)n1cc(C(=O)NC2(C(=O)O)CCCCCC2)cn1 +464853,CC(C)(C)n1cc(C(=O)NC2(C(=O)O)CCCCCC2)cn1,306.18232,[M-H]-,60.0,val,CC(C)(C)n1cc(C(=O)NC2(C(=O)O)CCCCCC2)cn1 +464854,CC(C)(C)n1cc(C(=O)NC2(C(=O)O)CCCCCC2)cn1,306.18232,[M-H]-,20.0,val,CC(C)(C)n1cc(C(=O)NC2(C(=O)O)CCCCCC2)cn1 +464855,CC(C)(C)n1cc(C(=O)NC2(C(=O)O)CCCCCC2)cn1,306.18232,[M-H]-,45.0,val,CC(C)(C)n1cc(C(=O)NC2(C(=O)O)CCCCCC2)cn1 +464856,CC(C)(C)n1cc(C(=O)NC2(C(=O)O)CCCCCC2)cn1,306.18232,[M-H]-,60.0,val,CC(C)(C)n1cc(C(=O)NC2(C(=O)O)CCCCCC2)cn1 +464857,CC(C)(C)n1cc(C(=O)NC2(C(=O)O)CCCCCC2)cn1,306.18232,[M-H]-,20.0,val,CC(C)(C)n1cc(C(=O)NC2(C(=O)O)CCCCCC2)cn1 +464858,CC(C)(C)n1cc(C(=O)NC2(C(=O)O)CCCCCC2)cn1,306.18232,[M-H]-,45.0,val,CC(C)(C)n1cc(C(=O)NC2(C(=O)O)CCCCCC2)cn1 +464859,CC(C)(C)n1cc(C(=O)NC2(C(=O)O)CCCCCC2)cn1,342.15899,[M+Cl]-,20.0,val,CC(C)(C)n1cc(C(=O)NC2(C(=O)O)CCCCCC2)cn1 +464860,CC(C)(C)n1cc(C(=O)NC2(C(=O)O)CCCCCC2)cn1,342.15899,[M+Cl]-,20.0,val,CC(C)(C)n1cc(C(=O)NC2(C(=O)O)CCCCCC2)cn1 +464861,CC(C)(C)n1cc(C(=O)NC2(C(=O)O)CCCCCC2)cn1,342.15899,[M+Cl]-,60.0,val,CC(C)(C)n1cc(C(=O)NC2(C(=O)O)CCCCCC2)cn1 +464862,CC(C)(C)n1cc(C(=O)NC2(C(=O)O)CCCCCC2)cn1,342.15899,[M+Cl]-,15.0,val,CC(C)(C)n1cc(C(=O)NC2(C(=O)O)CCCCCC2)cn1 +464863,CC(C)(C)n1cc(C(=O)NC2(C(=O)O)CCCCCC2)cn1,342.15899,[M+Cl]-,20.0,val,CC(C)(C)n1cc(C(=O)NC2(C(=O)O)CCCCCC2)cn1 +464864,CC(C)(C)n1cc(C(=O)NC2(C(=O)O)CCCCCC2)cn1,308.19687,[M+H]+,20.0,val,CC(C)(C)n1cc(C(=O)NC2(C(=O)O)CCCCCC2)cn1 +464865,CC(C)(C)n1cc(C(=O)NC2(C(=O)O)CCCCCC2)cn1,308.19687,[M+H]+,20.0,val,CC(C)(C)n1cc(C(=O)NC2(C(=O)O)CCCCCC2)cn1 +464866,CC(C)(C)n1cc(C(=O)NC2(C(=O)O)CCCCCC2)cn1,308.19687,[M+H]+,60.0,val,CC(C)(C)n1cc(C(=O)NC2(C(=O)O)CCCCCC2)cn1 +464867,CC(C)(C)n1cc(C(=O)NC2(C(=O)O)CCCCCC2)cn1,308.19687,[M+H]+,15.0,val,CC(C)(C)n1cc(C(=O)NC2(C(=O)O)CCCCCC2)cn1 +464868,CC(C)(C)n1cc(C(=O)NC2(C(=O)O)CCCCCC2)cn1,308.19687,[M+H]+,20.0,val,CC(C)(C)n1cc(C(=O)NC2(C(=O)O)CCCCCC2)cn1 +464869,CCc1nc(CNC(=O)NC2CCOC23CCCCC3)co1,308.19687,[M+H]+,20.0,val,CCc1nc(CNC(=O)NC2CCOC23CCCCC3)co1 +464870,CCc1nc(CNC(=O)NC2CCOC23CCCCC3)co1,308.19687,[M+H]+,20.0,val,CCc1nc(CNC(=O)NC2CCOC23CCCCC3)co1 +464871,CCc1nc(CNC(=O)NC2CCOC23CCCCC3)co1,308.19687,[M+H]+,60.0,val,CCc1nc(CNC(=O)NC2CCOC23CCCCC3)co1 +464872,CCc1nc(CNC(=O)NC2CCOC23CCCCC3)co1,308.19687,[M+H]+,30.0,val,CCc1nc(CNC(=O)NC2CCOC23CCCCC3)co1 +464873,CCc1nc(CNC(=O)NC2CCOC23CCCCC3)co1,308.19687,[M+H]+,20.0,val,CCc1nc(CNC(=O)NC2CCOC23CCCCC3)co1 +464874,CCc1nc(CNC(=O)NC2CCOC23CCCCC3)co1,308.19687,[M+H]+,60.0,val,CCc1nc(CNC(=O)NC2CCOC23CCCCC3)co1 +464875,CCc1nc(CNC(=O)NC2CCOC23CCCCC3)co1,308.19687,[M+H]+,30.0,val,CCc1nc(CNC(=O)NC2CCOC23CCCCC3)co1 +464876,CCc1nc(CNC(=O)NC2CCOC23CCCCC3)co1,308.19687,[M+H]+,20.0,val,CCc1nc(CNC(=O)NC2CCOC23CCCCC3)co1 +464877,COCC(C)(C)C(=O)N1CCCC(c2noc(C3CC3)n2)C1,308.19687,[M+H]+,20.0,val,COCC(C)(C)C(=O)N1CCCC(c2noc(C3CC3)n2)C1 +464878,COCC(C)(C)C(=O)N1CCCC(c2noc(C3CC3)n2)C1,308.19687,[M+H]+,20.0,val,COCC(C)(C)C(=O)N1CCCC(c2noc(C3CC3)n2)C1 +464879,COCC(C)(C)C(=O)N1CCCC(c2noc(C3CC3)n2)C1,308.19687,[M+H]+,60.0,val,COCC(C)(C)C(=O)N1CCCC(c2noc(C3CC3)n2)C1 +464880,COCC(C)(C)C(=O)N1CCCC(c2noc(C3CC3)n2)C1,308.19687,[M+H]+,30.0,val,COCC(C)(C)C(=O)N1CCCC(c2noc(C3CC3)n2)C1 +464881,COCC(C)(C)C(=O)N1CCCC(c2noc(C3CC3)n2)C1,308.19687,[M+H]+,20.0,val,COCC(C)(C)C(=O)N1CCCC(c2noc(C3CC3)n2)C1 +464882,COCC(C)(C)C(=O)N1CCCC(c2noc(C3CC3)n2)C1,308.19687,[M+H]+,60.0,val,COCC(C)(C)C(=O)N1CCCC(c2noc(C3CC3)n2)C1 +464883,COCC(C)(C)C(=O)N1CCCC(c2noc(C3CC3)n2)C1,308.19687,[M+H]+,30.0,val,COCC(C)(C)C(=O)N1CCCC(c2noc(C3CC3)n2)C1 +464884,COCC(C)(C)C(=O)N1CCCC(c2noc(C3CC3)n2)C1,308.19687,[M+H]+,20.0,val,COCC(C)(C)C(=O)N1CCCC(c2noc(C3CC3)n2)C1 +464885,COCC(C)(C)C(=O)N1CCCC(c2noc(C3CC3)n2)C1,330.17881,[M+Na]+,20.0,val,COCC(C)(C)C(=O)N1CCCC(c2noc(C3CC3)n2)C1 +464886,COCC(C)(C)C(=O)N1CCCC(c2noc(C3CC3)n2)C1,330.17881,[M+Na]+,20.0,val,COCC(C)(C)C(=O)N1CCCC(c2noc(C3CC3)n2)C1 +464887,COCC(C)(C)C(=O)N1CCCC(c2noc(C3CC3)n2)C1,330.17881,[M+Na]+,60.0,val,COCC(C)(C)C(=O)N1CCCC(c2noc(C3CC3)n2)C1 +464888,COCC(C)(C)C(=O)N1CCCC(c2noc(C3CC3)n2)C1,330.17881,[M+Na]+,20.0,val,COCC(C)(C)C(=O)N1CCCC(c2noc(C3CC3)n2)C1 +464889,COCC(C)(C)C(=O)N1CCCC(c2noc(C3CC3)n2)C1,330.17881,[M+Na]+,45.0,val,COCC(C)(C)C(=O)N1CCCC(c2noc(C3CC3)n2)C1 +464890,COCC1(O)CCN(C(=O)c2nn(C3CCCC3)cc2)CC1,308.19687,[M+H]+,20.0,val,COCC1(O)CCN(C(=O)c2ccn(C3CCCC3)n2)CC1 +464891,COCC1(O)CCN(C(=O)c2nn(C3CCCC3)cc2)CC1,308.19687,[M+H]+,20.0,val,COCC1(O)CCN(C(=O)c2ccn(C3CCCC3)n2)CC1 +464892,COCC1(O)CCN(C(=O)c2nn(C3CCCC3)cc2)CC1,308.19687,[M+H]+,60.0,val,COCC1(O)CCN(C(=O)c2ccn(C3CCCC3)n2)CC1 +464893,COCC1(O)CCN(C(=O)c2nn(C3CCCC3)cc2)CC1,308.19687,[M+H]+,30.0,val,COCC1(O)CCN(C(=O)c2ccn(C3CCCC3)n2)CC1 +464894,COCC1(O)CCN(C(=O)c2nn(C3CCCC3)cc2)CC1,308.19687,[M+H]+,20.0,val,COCC1(O)CCN(C(=O)c2ccn(C3CCCC3)n2)CC1 +464895,COCC1(O)CCN(C(=O)c2nn(C3CCCC3)cc2)CC1,308.19687,[M+H]+,60.0,val,COCC1(O)CCN(C(=O)c2ccn(C3CCCC3)n2)CC1 +464896,COCC1(O)CCN(C(=O)c2nn(C3CCCC3)cc2)CC1,308.19687,[M+H]+,30.0,val,COCC1(O)CCN(C(=O)c2ccn(C3CCCC3)n2)CC1 +464897,COCC1(O)CCN(C(=O)c2nn(C3CCCC3)cc2)CC1,308.19687,[M+H]+,20.0,val,COCC1(O)CCN(C(=O)c2ccn(C3CCCC3)n2)CC1 +464898,COc1cc(NC2CCCN(C(=O)N(C)C)C2)cc(OC)c1,308.19687,[M+H]+,20.0,val,COc1cc(NC2CCCN(C(=O)N(C)C)C2)cc(OC)c1 +464899,COc1cc(NC2CCCN(C(=O)N(C)C)C2)cc(OC)c1,308.19687,[M+H]+,20.0,val,COc1cc(NC2CCCN(C(=O)N(C)C)C2)cc(OC)c1 +464900,COc1cc(NC2CCCN(C(=O)N(C)C)C2)cc(OC)c1,308.19687,[M+H]+,60.0,val,COc1cc(NC2CCCN(C(=O)N(C)C)C2)cc(OC)c1 +464901,COc1cc(NC2CCCN(C(=O)N(C)C)C2)cc(OC)c1,308.19687,[M+H]+,30.0,val,COc1cc(NC2CCCN(C(=O)N(C)C)C2)cc(OC)c1 +464902,COc1cc(NC2CCCN(C(=O)N(C)C)C2)cc(OC)c1,308.19687,[M+H]+,20.0,val,COc1cc(NC2CCCN(C(=O)N(C)C)C2)cc(OC)c1 +464903,COc1cc(NC2CCCN(C(=O)N(C)C)C2)cc(OC)c1,308.19687,[M+H]+,60.0,val,COc1cc(NC2CCCN(C(=O)N(C)C)C2)cc(OC)c1 +464904,COc1cc(NC2CCCN(C(=O)N(C)C)C2)cc(OC)c1,308.19687,[M+H]+,30.0,val,COc1cc(NC2CCCN(C(=O)N(C)C)C2)cc(OC)c1 +464905,COc1cc(NC2CCCN(C(=O)N(C)C)C2)cc(OC)c1,308.19687,[M+H]+,20.0,val,COc1cc(NC2CCCN(C(=O)N(C)C)C2)cc(OC)c1 +464906,Cc1cnc(COCC(=O)N2CCC3(CCCN3C)CC2)o1,308.19687,[M+H]+,20.0,val,Cc1cnc(COCC(=O)N2CCC3(CCCN3C)CC2)o1 +464907,Cc1cnc(COCC(=O)N2CCC3(CCCN3C)CC2)o1,308.19687,[M+H]+,20.0,val,Cc1cnc(COCC(=O)N2CCC3(CCCN3C)CC2)o1 +464908,Cc1cnc(COCC(=O)N2CCC3(CCCN3C)CC2)o1,308.19687,[M+H]+,60.0,val,Cc1cnc(COCC(=O)N2CCC3(CCCN3C)CC2)o1 +464909,Cc1cnc(COCC(=O)N2CCC3(CCCN3C)CC2)o1,308.19687,[M+H]+,30.0,val,Cc1cnc(COCC(=O)N2CCC3(CCCN3C)CC2)o1 +464910,Cc1cnc(COCC(=O)N2CCC3(CCCN3C)CC2)o1,308.19687,[M+H]+,20.0,val,Cc1cnc(COCC(=O)N2CCC3(CCCN3C)CC2)o1 +464911,Cc1cnc(COCC(=O)N2CCC3(CCCN3C)CC2)o1,308.19687,[M+H]+,60.0,val,Cc1cnc(COCC(=O)N2CCC3(CCCN3C)CC2)o1 +464912,Cc1cnc(COCC(=O)N2CCC3(CCCN3C)CC2)o1,308.19687,[M+H]+,30.0,val,Cc1cnc(COCC(=O)N2CCC3(CCCN3C)CC2)o1 +464913,Cc1cnc(COCC(=O)N2CCC3(CCCN3C)CC2)o1,308.19687,[M+H]+,20.0,val,Cc1cnc(COCC(=O)N2CCC3(CCCN3C)CC2)o1 +464914,COc1cnc(CNC(=O)N2CCC(O)CC(C)(C)C2)cc1,308.19687,[M+H]+,20.0,val,COc1ccc(CNC(=O)N2CCC(O)CC(C)(C)C2)nc1 +464915,COc1cnc(CNC(=O)N2CCC(O)CC(C)(C)C2)cc1,308.19687,[M+H]+,20.0,val,COc1ccc(CNC(=O)N2CCC(O)CC(C)(C)C2)nc1 +464916,COc1cnc(CNC(=O)N2CCC(O)CC(C)(C)C2)cc1,308.19687,[M+H]+,60.0,val,COc1ccc(CNC(=O)N2CCC(O)CC(C)(C)C2)nc1 +464917,COc1cnc(CNC(=O)N2CCC(O)CC(C)(C)C2)cc1,308.19687,[M+H]+,30.0,val,COc1ccc(CNC(=O)N2CCC(O)CC(C)(C)C2)nc1 +464918,COc1cnc(CNC(=O)N2CCC(O)CC(C)(C)C2)cc1,308.19687,[M+H]+,20.0,val,COc1ccc(CNC(=O)N2CCC(O)CC(C)(C)C2)nc1 +464919,COc1cnc(CNC(=O)N2CCC(O)CC(C)(C)C2)cc1,308.19687,[M+H]+,60.0,val,COc1ccc(CNC(=O)N2CCC(O)CC(C)(C)C2)nc1 +464920,COc1cnc(CNC(=O)N2CCC(O)CC(C)(C)C2)cc1,308.19687,[M+H]+,30.0,val,COc1ccc(CNC(=O)N2CCC(O)CC(C)(C)C2)nc1 +464921,COc1cnc(CNC(=O)N2CCC(O)CC(C)(C)C2)cc1,308.19687,[M+H]+,20.0,val,COc1ccc(CNC(=O)N2CCC(O)CC(C)(C)C2)nc1 +464922,CN(C)c1ccc(C(=O)NCCCCCCC(=O)NO)cc1,306.18232,[M-H]-,20.0,val,CN(C)c1ccc(C(=O)NCCCCCCC(=O)NO)cc1 +464923,CN(C)c1ccc(C(=O)NCCCCCCC(=O)NO)cc1,306.18232,[M-H]-,20.0,val,CN(C)c1ccc(C(=O)NCCCCCCC(=O)NO)cc1 +464924,CN(C)c1ccc(C(=O)NCCCCCCC(=O)NO)cc1,306.18232,[M-H]-,60.0,val,CN(C)c1ccc(C(=O)NCCCCCCC(=O)NO)cc1 +464925,CN(C)c1ccc(C(=O)NCCCCCCC(=O)NO)cc1,306.18232,[M-H]-,30.0,val,CN(C)c1ccc(C(=O)NCCCCCCC(=O)NO)cc1 +464926,CN(C)c1ccc(C(=O)NCCCCCCC(=O)NO)cc1,306.18232,[M-H]-,20.0,val,CN(C)c1ccc(C(=O)NCCCCCCC(=O)NO)cc1 +464927,CN(C)c1ccc(C(=O)NCCCCCCC(=O)NO)cc1,308.19687,[M+H]+,20.0,val,CN(C)c1ccc(C(=O)NCCCCCCC(=O)NO)cc1 +464928,CN(C)c1ccc(C(=O)NCCCCCCC(=O)NO)cc1,308.19687,[M+H]+,20.0,val,CN(C)c1ccc(C(=O)NCCCCCCC(=O)NO)cc1 +464929,CN(C)c1ccc(C(=O)NCCCCCCC(=O)NO)cc1,308.19687,[M+H]+,60.0,val,CN(C)c1ccc(C(=O)NCCCCCCC(=O)NO)cc1 +464930,CN(C)c1ccc(C(=O)NCCCCCCC(=O)NO)cc1,308.19687,[M+H]+,15.0,val,CN(C)c1ccc(C(=O)NCCCCCCC(=O)NO)cc1 +464931,CN(C)c1ccc(C(=O)NCCCCCCC(=O)NO)cc1,308.19687,[M+H]+,20.0,val,CN(C)c1ccc(C(=O)NCCCCCCC(=O)NO)cc1 +464932,CC1CCCCC12NC(=O)N(CC(=O)NC1CCCC1)C2=O,306.18232,[M-H]-,20.0,val,CC1CCCCC12NC(=O)N(CC(=O)NC1CCCC1)C2=O +464933,CC1CCCCC12NC(=O)N(CC(=O)NC1CCCC1)C2=O,306.18232,[M-H]-,20.0,val,CC1CCCCC12NC(=O)N(CC(=O)NC1CCCC1)C2=O +464934,CC1CCCCC12NC(=O)N(CC(=O)NC1CCCC1)C2=O,306.18232,[M-H]-,60.0,val,CC1CCCCC12NC(=O)N(CC(=O)NC1CCCC1)C2=O +464935,CC1CCCCC12NC(=O)N(CC(=O)NC1CCCC1)C2=O,306.18232,[M-H]-,20.0,val,CC1CCCCC12NC(=O)N(CC(=O)NC1CCCC1)C2=O +464936,CC1CCCCC12NC(=O)N(CC(=O)NC1CCCC1)C2=O,306.18232,[M-H]-,45.0,val,CC1CCCCC12NC(=O)N(CC(=O)NC1CCCC1)C2=O +464937,CC1CCCCC12NC(=O)N(CC(=O)NC1CCCC1)C2=O,308.19687,[M+H]+,20.0,val,CC1CCCCC12NC(=O)N(CC(=O)NC1CCCC1)C2=O +464938,CC1CCCCC12NC(=O)N(CC(=O)NC1CCCC1)C2=O,308.19687,[M+H]+,20.0,val,CC1CCCCC12NC(=O)N(CC(=O)NC1CCCC1)C2=O +464939,CC1CCCCC12NC(=O)N(CC(=O)NC1CCCC1)C2=O,308.19687,[M+H]+,60.0,val,CC1CCCCC12NC(=O)N(CC(=O)NC1CCCC1)C2=O +464940,CC1CCCCC12NC(=O)N(CC(=O)NC1CCCC1)C2=O,308.19687,[M+H]+,30.0,val,CC1CCCCC12NC(=O)N(CC(=O)NC1CCCC1)C2=O +464941,CC1CCCCC12NC(=O)N(CC(=O)NC1CCCC1)C2=O,308.19687,[M+H]+,20.0,val,CC1CCCCC12NC(=O)N(CC(=O)NC1CCCC1)C2=O +464942,CC1CCCCC12NC(=O)N(CC(=O)NC1CCCC1)C2=O,306.18232,[M-H]-,20.0,val,CC1CCCCC12NC(=O)N(CC(=O)NC1CCCC1)C2=O +464943,CC1CCCCC12NC(=O)N(CC(=O)NC1CCCC1)C2=O,306.18232,[M-H]-,20.0,val,CC1CCCCC12NC(=O)N(CC(=O)NC1CCCC1)C2=O +464944,CC1CCCCC12NC(=O)N(CC(=O)NC1CCCC1)C2=O,306.18232,[M-H]-,60.0,val,CC1CCCCC12NC(=O)N(CC(=O)NC1CCCC1)C2=O +464945,CC1CCCCC12NC(=O)N(CC(=O)NC1CCCC1)C2=O,306.18232,[M-H]-,60.0,val,CC1CCCCC12NC(=O)N(CC(=O)NC1CCCC1)C2=O +464946,Cc1ccc(OCC2CCN(C(=O)OC(C)(C)C)CC2)nn1,308.19687,[M+H]+,20.0,val,Cc1ccc(OCC2CCN(C(=O)OC(C)(C)C)CC2)nn1 +464947,Cc1ccc(OCC2CCN(C(=O)OC(C)(C)C)CC2)nn1,308.19687,[M+H]+,20.0,val,Cc1ccc(OCC2CCN(C(=O)OC(C)(C)C)CC2)nn1 +464948,Cc1ccc(OCC2CCN(C(=O)OC(C)(C)C)CC2)nn1,308.19687,[M+H]+,60.0,val,Cc1ccc(OCC2CCN(C(=O)OC(C)(C)C)CC2)nn1 +464949,Cc1ccc(OCC2CCN(C(=O)OC(C)(C)C)CC2)nn1,308.19687,[M+H]+,15.0,val,Cc1ccc(OCC2CCN(C(=O)OC(C)(C)C)CC2)nn1 +464950,Cc1ccc(OCC2CCN(C(=O)OC(C)(C)C)CC2)nn1,308.19687,[M+H]+,20.0,val,Cc1ccc(OCC2CCN(C(=O)OC(C)(C)C)CC2)nn1 +464951,CC1CCCCC12NC(=O)N(CC(=O)NC1CCCC1)C2=O,308.19687,[M+H]+,20.0,val,CC1CCCCC12NC(=O)N(CC(=O)NC1CCCC1)C2=O +464952,CC1CCCCC12NC(=O)N(CC(=O)NC1CCCC1)C2=O,308.19687,[M+H]+,20.0,val,CC1CCCCC12NC(=O)N(CC(=O)NC1CCCC1)C2=O +464953,CC1CCCCC12NC(=O)N(CC(=O)NC1CCCC1)C2=O,308.19687,[M+H]+,60.0,val,CC1CCCCC12NC(=O)N(CC(=O)NC1CCCC1)C2=O +464954,CC1CCCCC12NC(=O)N(CC(=O)NC1CCCC1)C2=O,308.19687,[M+H]+,30.0,val,CC1CCCCC12NC(=O)N(CC(=O)NC1CCCC1)C2=O +464955,CC1CCCCC12NC(=O)N(CC(=O)NC1CCCC1)C2=O,308.19687,[M+H]+,20.0,val,CC1CCCCC12NC(=O)N(CC(=O)NC1CCCC1)C2=O +464956,CC1CCCCC12NC(=O)N(CC(=O)NC1CCCC1)C2=O,308.19687,[M+H]+,30.0,val,CC1CCCCC12NC(=O)N(CC(=O)NC1CCCC1)C2=O +464957,CC1CCCCC12NC(=O)N(CC(=O)NC1CCCC1)C2=O,308.19687,[M+H]+,20.0,val,CC1CCCCC12NC(=O)N(CC(=O)NC1CCCC1)C2=O +464958,CC1CCCCC12NC(=O)N(CC(=O)NC1CCCC1)C2=O,308.19687,[M+H]+,60.0,val,CC1CCCCC12NC(=O)N(CC(=O)NC1CCCC1)C2=O +464959,CC(=O)Nc1ccc(OCC(O)CN2CCN(C)CC2)cc1,308.19687,[M+H]+,20.0,val,CC(=O)Nc1ccc(OCC(O)CN2CCN(C)CC2)cc1 +464960,CC(=O)Nc1ccc(OCC(O)CN2CCN(C)CC2)cc1,308.19687,[M+H]+,20.0,val,CC(=O)Nc1ccc(OCC(O)CN2CCN(C)CC2)cc1 +464961,CC(=O)Nc1ccc(OCC(O)CN2CCN(C)CC2)cc1,308.19687,[M+H]+,45.0,val,CC(=O)Nc1ccc(OCC(O)CN2CCN(C)CC2)cc1 +464962,CC(=O)Nc1ccc(OCC(O)CN2CCN(C)CC2)cc1,308.19687,[M+H]+,60.0,val,CC(=O)Nc1ccc(OCC(O)CN2CCN(C)CC2)cc1 +464963,CC(=O)Nc1ccc(OCC(O)CN2CCN(C)CC2)cc1,308.19687,[M+H]+,20.0,val,CC(=O)Nc1ccc(OCC(O)CN2CCN(C)CC2)cc1 +464964,CC(=O)Nc1ccc(OCC(O)CN2CCN(C)CC2)cc1,308.19687,[M+H]+,20.0,val,CC(=O)Nc1ccc(OCC(O)CN2CCN(C)CC2)cc1 +464965,CC(=O)Nc1ccc(OCC(O)CN2CCN(C)CC2)cc1,308.19687,[M+H]+,45.0,val,CC(=O)Nc1ccc(OCC(O)CN2CCN(C)CC2)cc1 +464966,CC(=O)Nc1ccc(OCC(O)CN2CCN(C)CC2)cc1,308.19687,[M+H]+,60.0,val,CC(=O)Nc1ccc(OCC(O)CN2CCN(C)CC2)cc1 +464967,COc1ccccc1N1CCN(S(=O)(=O)N2CCC(C)C2)CC1,340.16894,[M+H]+,20.0,val,COc1ccccc1N1CCN(S(=O)(=O)N2CCC(C)C2)CC1 +464968,COc1ccccc1N1CCN(S(=O)(=O)N2CCC(C)C2)CC1,340.16894,[M+H]+,20.0,val,COc1ccccc1N1CCN(S(=O)(=O)N2CCC(C)C2)CC1 +464969,COc1ccccc1N1CCN(S(=O)(=O)N2CCC(C)C2)CC1,340.16894,[M+H]+,60.0,val,COc1ccccc1N1CCN(S(=O)(=O)N2CCC(C)C2)CC1 +464970,COc1ccccc1N1CCN(S(=O)(=O)N2CCC(C)C2)CC1,340.16894,[M+H]+,30.0,val,COc1ccccc1N1CCN(S(=O)(=O)N2CCC(C)C2)CC1 +464971,COc1ccccc1N1CCN(S(=O)(=O)N2CCC(C)C2)CC1,340.16894,[M+H]+,20.0,val,COc1ccccc1N1CCN(S(=O)(=O)N2CCC(C)C2)CC1 +464972,COc1ccccc1N1CCN(S(=O)(=O)N2CCC(C)C2)CC1,340.16894,[M+H]+,60.0,val,COc1ccccc1N1CCN(S(=O)(=O)N2CCC(C)C2)CC1 +464973,COc1ccccc1N1CCN(S(=O)(=O)N2CCC(C)C2)CC1,340.16894,[M+H]+,30.0,val,COc1ccccc1N1CCN(S(=O)(=O)N2CCC(C)C2)CC1 +464974,COc1ccccc1N1CCN(S(=O)(=O)N2CCC(C)C2)CC1,340.16894,[M+H]+,20.0,val,COc1ccccc1N1CCN(S(=O)(=O)N2CCC(C)C2)CC1 +464975,Cc1noc(C)c1C(=O)NCC1(N2CCSCC2)CCOCC1,338.15439,[M-H]-,45.0,val,Cc1noc(C)c1C(=O)NCC1(N2CCSCC2)CCOCC1 +464976,Cc1noc(C)c1C(=O)NCC1(N2CCSCC2)CCOCC1,338.15439,[M-H]-,45.0,val,Cc1noc(C)c1C(=O)NCC1(N2CCSCC2)CCOCC1 +464977,Cc1noc(C)c1C(=O)NCC1(N2CCSCC2)CCOCC1,338.15439,[M-H]-,45.0,val,Cc1noc(C)c1C(=O)NCC1(N2CCSCC2)CCOCC1 +464978,Cc1noc(C)c1C(=O)NCC1(N2CCSCC2)CCOCC1,338.15439,[M-H]-,20.0,val,Cc1noc(C)c1C(=O)NCC1(N2CCSCC2)CCOCC1 +464979,Cc1noc(C)c1C(=O)NCC1(N2CCSCC2)CCOCC1,338.15439,[M-H]-,60.0,val,Cc1noc(C)c1C(=O)NCC1(N2CCSCC2)CCOCC1 +464980,Cc1noc(C)c1C(=O)NCC1(N2CCSCC2)CCOCC1,384.15987,[M+FA]-,20.0,val,Cc1noc(C)c1C(=O)NCC1(N2CCSCC2)CCOCC1 +464981,Cc1noc(C)c1C(=O)NCC1(N2CCSCC2)CCOCC1,384.15987,[M+FA]-,20.0,val,Cc1noc(C)c1C(=O)NCC1(N2CCSCC2)CCOCC1 +464982,Cc1noc(C)c1C(=O)NCC1(N2CCSCC2)CCOCC1,384.15987,[M+FA]-,60.0,val,Cc1noc(C)c1C(=O)NCC1(N2CCSCC2)CCOCC1 +464983,Cc1noc(C)c1C(=O)NCC1(N2CCSCC2)CCOCC1,384.15987,[M+FA]-,15.0,val,Cc1noc(C)c1C(=O)NCC1(N2CCSCC2)CCOCC1 +464984,Cc1noc(C)c1C(=O)NCC1(N2CCSCC2)CCOCC1,384.15987,[M+FA]-,20.0,val,Cc1noc(C)c1C(=O)NCC1(N2CCSCC2)CCOCC1 +464985,CC(C)NS(=O)(=O)c1ccc(NC(=O)NC2CCCCC2)cc1,338.15439,[M-H]-,20.0,val,CC(C)NS(=O)(=O)c1ccc(NC(=O)NC2CCCCC2)cc1 +464986,CC(C)NS(=O)(=O)c1ccc(NC(=O)NC2CCCCC2)cc1,338.15439,[M-H]-,20.0,val,CC(C)NS(=O)(=O)c1ccc(NC(=O)NC2CCCCC2)cc1 +464987,CC(C)NS(=O)(=O)c1ccc(NC(=O)NC2CCCCC2)cc1,338.15439,[M-H]-,60.0,val,CC(C)NS(=O)(=O)c1ccc(NC(=O)NC2CCCCC2)cc1 +464988,CC(C)NS(=O)(=O)c1ccc(NC(=O)NC2CCCCC2)cc1,338.15439,[M-H]-,30.0,val,CC(C)NS(=O)(=O)c1ccc(NC(=O)NC2CCCCC2)cc1 +464989,CC(C)NS(=O)(=O)c1ccc(NC(=O)NC2CCCCC2)cc1,338.15439,[M-H]-,20.0,val,CC(C)NS(=O)(=O)c1ccc(NC(=O)NC2CCCCC2)cc1 +464990,CC(C)NS(=O)(=O)c1ccc(NC(=O)NC2CCCCC2)cc1,338.15439,[M-H]-,30.0,val,CC(C)NS(=O)(=O)c1ccc(NC(=O)NC2CCCCC2)cc1 +464991,CC(C)NS(=O)(=O)c1ccc(NC(=O)NC2CCCCC2)cc1,338.15439,[M-H]-,20.0,val,CC(C)NS(=O)(=O)c1ccc(NC(=O)NC2CCCCC2)cc1 +464992,CC(C)NS(=O)(=O)c1ccc(NC(=O)NC2CCCCC2)cc1,338.15439,[M-H]-,60.0,val,CC(C)NS(=O)(=O)c1ccc(NC(=O)NC2CCCCC2)cc1 +464993,CC(C)NS(=O)(=O)c1ccc(NC(=O)NC2CCCCC2)cc1,374.13106,[M+Cl]-,20.0,val,CC(C)NS(=O)(=O)c1ccc(NC(=O)NC2CCCCC2)cc1 +464994,CC(C)NS(=O)(=O)c1ccc(NC(=O)NC2CCCCC2)cc1,374.13106,[M+Cl]-,20.0,val,CC(C)NS(=O)(=O)c1ccc(NC(=O)NC2CCCCC2)cc1 +464995,CC(C)NS(=O)(=O)c1ccc(NC(=O)NC2CCCCC2)cc1,374.13106,[M+Cl]-,60.0,val,CC(C)NS(=O)(=O)c1ccc(NC(=O)NC2CCCCC2)cc1 +464996,CC(C)NS(=O)(=O)c1ccc(NC(=O)NC2CCCCC2)cc1,374.13106,[M+Cl]-,30.0,val,CC(C)NS(=O)(=O)c1ccc(NC(=O)NC2CCCCC2)cc1 +464997,CC(C)NS(=O)(=O)c1ccc(NC(=O)NC2CCCCC2)cc1,374.13106,[M+Cl]-,20.0,val,CC(C)NS(=O)(=O)c1ccc(NC(=O)NC2CCCCC2)cc1 +464998,CC(C)NS(=O)(=O)c1ccc(NC(=O)NC2CCCCC2)cc1,384.15987,[M+FA]-,20.0,val,CC(C)NS(=O)(=O)c1ccc(NC(=O)NC2CCCCC2)cc1 +464999,CC(C)NS(=O)(=O)c1ccc(NC(=O)NC2CCCCC2)cc1,384.15987,[M+FA]-,20.0,val,CC(C)NS(=O)(=O)c1ccc(NC(=O)NC2CCCCC2)cc1 +465000,CC(C)NS(=O)(=O)c1ccc(NC(=O)NC2CCCCC2)cc1,384.15987,[M+FA]-,60.0,val,CC(C)NS(=O)(=O)c1ccc(NC(=O)NC2CCCCC2)cc1 +465001,CC(C)NS(=O)(=O)c1ccc(NC(=O)NC2CCCCC2)cc1,384.15987,[M+FA]-,15.0,val,CC(C)NS(=O)(=O)c1ccc(NC(=O)NC2CCCCC2)cc1 +465002,CC(C)NS(=O)(=O)c1ccc(NC(=O)NC2CCCCC2)cc1,384.15987,[M+FA]-,20.0,val,CC(C)NS(=O)(=O)c1ccc(NC(=O)NC2CCCCC2)cc1 +465003,CC(C)NS(=O)(=O)c1ccc(NC(=O)NC2CCCCC2)cc1,384.15987,[M+FA]-,60.0,val,CC(C)NS(=O)(=O)c1ccc(NC(=O)NC2CCCCC2)cc1 +465004,CC(C)NS(=O)(=O)c1ccc(NC(=O)NC2CCCCC2)cc1,384.15987,[M+FA]-,20.0,val,CC(C)NS(=O)(=O)c1ccc(NC(=O)NC2CCCCC2)cc1 +465005,CC(C)NS(=O)(=O)c1ccc(NC(=O)NC2CCCCC2)cc1,384.15987,[M+FA]-,15.0,val,CC(C)NS(=O)(=O)c1ccc(NC(=O)NC2CCCCC2)cc1 +465006,CC(C)NS(=O)(=O)c1ccc(NC(=O)NC2CCCCC2)cc1,340.16894,[M+H]+,20.0,val,CC(C)NS(=O)(=O)c1ccc(NC(=O)NC2CCCCC2)cc1 +465007,CC(C)NS(=O)(=O)c1ccc(NC(=O)NC2CCCCC2)cc1,340.16894,[M+H]+,20.0,val,CC(C)NS(=O)(=O)c1ccc(NC(=O)NC2CCCCC2)cc1 +465008,CC(C)NS(=O)(=O)c1ccc(NC(=O)NC2CCCCC2)cc1,340.16894,[M+H]+,60.0,val,CC(C)NS(=O)(=O)c1ccc(NC(=O)NC2CCCCC2)cc1 +465009,CC(C)NS(=O)(=O)c1ccc(NC(=O)NC2CCCCC2)cc1,340.16894,[M+H]+,30.0,val,CC(C)NS(=O)(=O)c1ccc(NC(=O)NC2CCCCC2)cc1 +465010,CC(C)NS(=O)(=O)c1ccc(NC(=O)NC2CCCCC2)cc1,340.16894,[M+H]+,20.0,val,CC(C)NS(=O)(=O)c1ccc(NC(=O)NC2CCCCC2)cc1 +465011,CC(C)NS(=O)(=O)c1ccc(NC(=O)NC2CCCCC2)cc1,340.16894,[M+H]+,30.0,val,CC(C)NS(=O)(=O)c1ccc(NC(=O)NC2CCCCC2)cc1 +465012,CC(C)NS(=O)(=O)c1ccc(NC(=O)NC2CCCCC2)cc1,340.16894,[M+H]+,60.0,val,CC(C)NS(=O)(=O)c1ccc(NC(=O)NC2CCCCC2)cc1 +465013,CC(C)NS(=O)(=O)c1ccc(NC(=O)NC2CCCCC2)cc1,340.16894,[M+H]+,20.0,val,CC(C)NS(=O)(=O)c1ccc(NC(=O)NC2CCCCC2)cc1 +465014,Cc1ccc(OC2CCCN(S(=O)(=O)C3CCCCC3)C2)nn1,340.16894,[M+H]+,20.0,val,Cc1ccc(OC2CCCN(S(=O)(=O)C3CCCCC3)C2)nn1 +465015,Cc1ccc(OC2CCCN(S(=O)(=O)C3CCCCC3)C2)nn1,340.16894,[M+H]+,20.0,val,Cc1ccc(OC2CCCN(S(=O)(=O)C3CCCCC3)C2)nn1 +465016,Cc1ccc(OC2CCCN(S(=O)(=O)C3CCCCC3)C2)nn1,340.16894,[M+H]+,60.0,val,Cc1ccc(OC2CCCN(S(=O)(=O)C3CCCCC3)C2)nn1 +465017,Cc1ccc(OC2CCCN(S(=O)(=O)C3CCCCC3)C2)nn1,340.16894,[M+H]+,15.0,val,Cc1ccc(OC2CCCN(S(=O)(=O)C3CCCCC3)C2)nn1 +465018,Cc1ccc(OC2CCCN(S(=O)(=O)C3CCCCC3)C2)nn1,340.16894,[M+H]+,20.0,val,Cc1ccc(OC2CCCN(S(=O)(=O)C3CCCCC3)C2)nn1 +465019,Cc1ccc(OC2CCCN(S(=O)(=O)C3CCCCC3)C2)nn1,340.16894,[M+H]+,20.0,val,Cc1ccc(OC2CCCN(S(=O)(=O)C3CCCCC3)C2)nn1 +465020,Cc1ccc(OC2CCCN(S(=O)(=O)C3CCCCC3)C2)nn1,340.16894,[M+H]+,15.0,val,Cc1ccc(OC2CCCN(S(=O)(=O)C3CCCCC3)C2)nn1 +465021,Cc1ccc(OC2CCCN(S(=O)(=O)C3CCCCC3)C2)nn1,340.16894,[M+H]+,60.0,val,Cc1ccc(OC2CCCN(S(=O)(=O)C3CCCCC3)C2)nn1 +465022,Cc1noc(C)c1C(=O)NCC1(N2CCSCC2)CCOCC1,340.16894,[M+H]+,20.0,val,Cc1noc(C)c1C(=O)NCC1(N2CCSCC2)CCOCC1 +465023,Cc1noc(C)c1C(=O)NCC1(N2CCSCC2)CCOCC1,340.16894,[M+H]+,20.0,val,Cc1noc(C)c1C(=O)NCC1(N2CCSCC2)CCOCC1 +465024,Cc1noc(C)c1C(=O)NCC1(N2CCSCC2)CCOCC1,340.16894,[M+H]+,60.0,val,Cc1noc(C)c1C(=O)NCC1(N2CCSCC2)CCOCC1 +465025,Cc1noc(C)c1C(=O)NCC1(N2CCSCC2)CCOCC1,340.16894,[M+H]+,30.0,val,Cc1noc(C)c1C(=O)NCC1(N2CCSCC2)CCOCC1 +465026,Cc1noc(C)c1C(=O)NCC1(N2CCSCC2)CCOCC1,340.16894,[M+H]+,20.0,val,Cc1noc(C)c1C(=O)NCC1(N2CCSCC2)CCOCC1 +465027,Cc1noc(C)c1C(=O)NCC1(N2CCSCC2)CCOCC1,340.16894,[M+H]+,20.0,val,Cc1noc(C)c1C(=O)NCC1(N2CCSCC2)CCOCC1 +465028,Cc1noc(C)c1C(=O)NCC1(N2CCSCC2)CCOCC1,340.16894,[M+H]+,30.0,val,Cc1noc(C)c1C(=O)NCC1(N2CCSCC2)CCOCC1 +465029,Cc1noc(C)c1C(=O)NCC1(N2CCSCC2)CCOCC1,340.16894,[M+H]+,60.0,val,Cc1noc(C)c1C(=O)NCC1(N2CCSCC2)CCOCC1 +465030,CC(C)(C)c1ccc(OCC2CCN(S(=O)(=O)C3CC3)C2)nn1,340.16894,[M+H]+,20.0,val,CC(C)(C)c1ccc(OCC2CCN(S(=O)(=O)C3CC3)C2)nn1 +465031,CC(C)(C)c1ccc(OCC2CCN(S(=O)(=O)C3CC3)C2)nn1,340.16894,[M+H]+,20.0,val,CC(C)(C)c1ccc(OCC2CCN(S(=O)(=O)C3CC3)C2)nn1 +465032,CC(C)(C)c1ccc(OCC2CCN(S(=O)(=O)C3CC3)C2)nn1,340.16894,[M+H]+,60.0,val,CC(C)(C)c1ccc(OCC2CCN(S(=O)(=O)C3CC3)C2)nn1 +465033,CC(C)(C)c1ccc(OCC2CCN(S(=O)(=O)C3CC3)C2)nn1,340.16894,[M+H]+,30.0,val,CC(C)(C)c1ccc(OCC2CCN(S(=O)(=O)C3CC3)C2)nn1 +465034,CC(C)(C)c1ccc(OCC2CCN(S(=O)(=O)C3CC3)C2)nn1,340.16894,[M+H]+,20.0,val,CC(C)(C)c1ccc(OCC2CCN(S(=O)(=O)C3CC3)C2)nn1 +465035,CC(C)(C)c1ccc(OCC2CCN(S(=O)(=O)C3CC3)C2)nn1,340.16894,[M+H]+,20.0,val,CC(C)(C)c1ccc(OCC2CCN(S(=O)(=O)C3CC3)C2)nn1 +465036,CC(C)(C)c1ccc(OCC2CCN(S(=O)(=O)C3CC3)C2)nn1,340.16894,[M+H]+,30.0,val,CC(C)(C)c1ccc(OCC2CCN(S(=O)(=O)C3CC3)C2)nn1 +465037,CC(C)(C)c1ccc(OCC2CCN(S(=O)(=O)C3CC3)C2)nn1,340.16894,[M+H]+,60.0,val,CC(C)(C)c1ccc(OCC2CCN(S(=O)(=O)C3CC3)C2)nn1 +465038,C[C@@H]1OC(OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)nc(N)[nH]c43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O,588.07496,[M-H]-,20.0,val,C[C@@H]1OC(OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)nc(N)[nH]c43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O +465039,C[C@@H]1OC(OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)nc(N)[nH]c43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O,588.07496,[M-H]-,20.0,val,C[C@@H]1OC(OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)nc(N)[nH]c43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O +465040,C[C@@H]1OC(OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)nc(N)[nH]c43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O,588.07496,[M-H]-,45.0,val,C[C@@H]1OC(OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)nc(N)[nH]c43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O +465041,C[C@@H]1OC(OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)nc(N)[nH]c43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O,588.07496,[M-H]-,60.0,val,C[C@@H]1OC(OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)nc(N)[nH]c43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O +465042,C[C@@H]1OC(OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)nc(N)[nH]c43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O,588.07496,[M-H]-,20.0,val,C[C@@H]1OC(OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)nc(N)[nH]c43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O +465043,CCCCOc1ccc(CNC2(C)CCS(=O)(=O)C2)cc1,312.16279,[M+H]+,20.0,val,CCCCOc1ccc(CNC2(C)CCS(=O)(=O)C2)cc1 +465044,CCCCOc1ccc(CNC2(C)CCS(=O)(=O)C2)cc1,312.16279,[M+H]+,20.0,val,CCCCOc1ccc(CNC2(C)CCS(=O)(=O)C2)cc1 +465045,CCCCOc1ccc(CNC2(C)CCS(=O)(=O)C2)cc1,312.16279,[M+H]+,60.0,val,CCCCOc1ccc(CNC2(C)CCS(=O)(=O)C2)cc1 +465046,CCCCOc1ccc(CNC2(C)CCS(=O)(=O)C2)cc1,312.16279,[M+H]+,15.0,val,CCCCOc1ccc(CNC2(C)CCS(=O)(=O)C2)cc1 +465047,CCCCOc1ccc(CNC2(C)CCS(=O)(=O)C2)cc1,312.16279,[M+H]+,20.0,val,CCCCOc1ccc(CNC2(C)CCS(=O)(=O)C2)cc1 +465048,CCCCOc1ccc(S(=O)(=O)N2CCCCCC2)cc1,312.16279,[M+H]+,20.0,val,CCCCOc1ccc(S(=O)(=O)N2CCCCCC2)cc1 +465049,CCCCOc1ccc(S(=O)(=O)N2CCCCCC2)cc1,312.16279,[M+H]+,20.0,val,CCCCOc1ccc(S(=O)(=O)N2CCCCCC2)cc1 +465050,CCCCOc1ccc(S(=O)(=O)N2CCCCCC2)cc1,312.16279,[M+H]+,60.0,val,CCCCOc1ccc(S(=O)(=O)N2CCCCCC2)cc1 +465051,CCCCOc1ccc(S(=O)(=O)N2CCCCCC2)cc1,312.16279,[M+H]+,30.0,val,CCCCOc1ccc(S(=O)(=O)N2CCCCCC2)cc1 +465052,CCCCOc1ccc(S(=O)(=O)N2CCCCCC2)cc1,312.16279,[M+H]+,20.0,val,CCCCOc1ccc(S(=O)(=O)N2CCCCCC2)cc1 +465053,CCCCOc1ccc(S(=O)(=O)N2CCCCCC2)cc1,312.16279,[M+H]+,20.0,val,CCCCOc1ccc(S(=O)(=O)N2CCCCCC2)cc1 +465054,CCCCOc1ccc(S(=O)(=O)N2CCCCCC2)cc1,312.16279,[M+H]+,30.0,val,CCCCOc1ccc(S(=O)(=O)N2CCCCCC2)cc1 +465055,CCCCOc1ccc(S(=O)(=O)N2CCCCCC2)cc1,312.16279,[M+H]+,60.0,val,CCCCOc1ccc(S(=O)(=O)N2CCCCCC2)cc1 +465056,COc1c(C)cc(S(=O)(=O)N2CCCCCC2)c(C)c1C,312.16279,[M+H]+,20.0,val,COc1c(C)cc(S(=O)(=O)N2CCCCCC2)c(C)c1C +465057,COc1c(C)cc(S(=O)(=O)N2CCCCCC2)c(C)c1C,312.16279,[M+H]+,20.0,val,COc1c(C)cc(S(=O)(=O)N2CCCCCC2)c(C)c1C +465058,COc1c(C)cc(S(=O)(=O)N2CCCCCC2)c(C)c1C,312.16279,[M+H]+,30.0,val,COc1c(C)cc(S(=O)(=O)N2CCCCCC2)c(C)c1C +465059,COc1c(C)cc(S(=O)(=O)N2CCCCCC2)c(C)c1C,312.16279,[M+H]+,60.0,val,COc1c(C)cc(S(=O)(=O)N2CCCCCC2)c(C)c1C +465060,COc1c(C)cc(S(=O)(=O)N2CCCCCC2)c(C)c1C,312.16279,[M+H]+,20.0,val,COc1c(C)cc(S(=O)(=O)N2CCCCCC2)c(C)c1C +465061,COc1c(C)cc(S(=O)(=O)N2CCCCCC2)c(C)c1C,312.16279,[M+H]+,20.0,val,COc1c(C)cc(S(=O)(=O)N2CCCCCC2)c(C)c1C +465062,COc1c(C)cc(S(=O)(=O)N2CCCCCC2)c(C)c1C,312.16279,[M+H]+,60.0,val,COc1c(C)cc(S(=O)(=O)N2CCCCCC2)c(C)c1C +465063,CCOc1ccc(S(=O)(=O)N(CC)C2CCCCC2)cc1,312.16279,[M+H]+,20.0,val,CCOc1ccc(S(=O)(=O)N(CC)C2CCCCC2)cc1 +465064,CCOc1ccc(S(=O)(=O)N(CC)C2CCCCC2)cc1,312.16279,[M+H]+,20.0,val,CCOc1ccc(S(=O)(=O)N(CC)C2CCCCC2)cc1 +465065,CCOc1ccc(S(=O)(=O)N(CC)C2CCCCC2)cc1,312.16279,[M+H]+,60.0,val,CCOc1ccc(S(=O)(=O)N(CC)C2CCCCC2)cc1 +465066,CCOc1ccc(S(=O)(=O)N(CC)C2CCCCC2)cc1,312.16279,[M+H]+,15.0,val,CCOc1ccc(S(=O)(=O)N(CC)C2CCCCC2)cc1 +465067,CCOc1ccc(S(=O)(=O)N(CC)C2CCCCC2)cc1,312.16279,[M+H]+,20.0,val,CCOc1ccc(S(=O)(=O)N(CC)C2CCCCC2)cc1 +465068,COCCCNS(=O)(=O)c1ccc(C2CCCCC2)cc1,312.16279,[M+H]+,20.0,val,COCCCNS(=O)(=O)c1ccc(C2CCCCC2)cc1 +465069,COCCCNS(=O)(=O)c1ccc(C2CCCCC2)cc1,312.16279,[M+H]+,20.0,val,COCCCNS(=O)(=O)c1ccc(C2CCCCC2)cc1 +465070,COCCCNS(=O)(=O)c1ccc(C2CCCCC2)cc1,312.16279,[M+H]+,60.0,val,COCCCNS(=O)(=O)c1ccc(C2CCCCC2)cc1 +465071,COCCCNS(=O)(=O)c1ccc(C2CCCCC2)cc1,312.16279,[M+H]+,30.0,val,COCCCNS(=O)(=O)c1ccc(C2CCCCC2)cc1 +465072,COCCCNS(=O)(=O)c1ccc(C2CCCCC2)cc1,312.16279,[M+H]+,20.0,val,COCCCNS(=O)(=O)c1ccc(C2CCCCC2)cc1 +465073,COCCCNS(=O)(=O)c1ccc(C2CCCCC2)cc1,312.16279,[M+H]+,60.0,val,COCCCNS(=O)(=O)c1ccc(C2CCCCC2)cc1 +465074,COCCCNS(=O)(=O)c1ccc(C2CCCCC2)cc1,312.16279,[M+H]+,30.0,val,COCCCNS(=O)(=O)c1ccc(C2CCCCC2)cc1 +465075,COCCCNS(=O)(=O)c1ccc(C2CCCCC2)cc1,312.16279,[M+H]+,20.0,val,COCCCNS(=O)(=O)c1ccc(C2CCCCC2)cc1 +465076,COc1c(C)cc(S(=O)(=O)N2CC(C)CC(C)C2)cc1C,312.16279,[M+H]+,20.0,val,COc1c(C)cc(S(=O)(=O)N2CC(C)CC(C)C2)cc1C +465077,COc1c(C)cc(S(=O)(=O)N2CC(C)CC(C)C2)cc1C,312.16279,[M+H]+,20.0,val,COc1c(C)cc(S(=O)(=O)N2CC(C)CC(C)C2)cc1C +465078,COc1c(C)cc(S(=O)(=O)N2CC(C)CC(C)C2)cc1C,312.16279,[M+H]+,60.0,val,COc1c(C)cc(S(=O)(=O)N2CC(C)CC(C)C2)cc1C +465079,COc1c(C)cc(S(=O)(=O)N2CC(C)CC(C)C2)cc1C,312.16279,[M+H]+,30.0,val,COc1c(C)cc(S(=O)(=O)N2CC(C)CC(C)C2)cc1C +465080,COc1c(C)cc(S(=O)(=O)N2CC(C)CC(C)C2)cc1C,312.16279,[M+H]+,20.0,val,COc1c(C)cc(S(=O)(=O)N2CC(C)CC(C)C2)cc1C +465081,COc1c(C)cc(S(=O)(=O)N2CC(C)CC(C)C2)cc1C,312.16279,[M+H]+,60.0,val,COc1c(C)cc(S(=O)(=O)N2CC(C)CC(C)C2)cc1C +465082,COc1c(C)cc(S(=O)(=O)N2CC(C)CC(C)C2)cc1C,312.16279,[M+H]+,20.0,val,COc1c(C)cc(S(=O)(=O)N2CC(C)CC(C)C2)cc1C +465083,COc1c(C)cc(S(=O)(=O)N2CC(C)CC(C)C2)cc1C,312.16279,[M+H]+,30.0,val,COc1c(C)cc(S(=O)(=O)N2CC(C)CC(C)C2)cc1C +465084,CCCc1ccc(S(=O)(=O)NCC2(OC)CCSCC2)cc1,342.12031,[M-H]-,20.0,val,CCCc1ccc(S(=O)(=O)NCC2(OC)CCSCC2)cc1 +465085,CCCc1ccc(S(=O)(=O)NCC2(OC)CCSCC2)cc1,342.12031,[M-H]-,20.0,val,CCCc1ccc(S(=O)(=O)NCC2(OC)CCSCC2)cc1 +465086,CCCc1ccc(S(=O)(=O)NCC2(OC)CCSCC2)cc1,342.12031,[M-H]-,30.0,val,CCCc1ccc(S(=O)(=O)NCC2(OC)CCSCC2)cc1 +465087,CCCc1ccc(S(=O)(=O)NCC2(OC)CCSCC2)cc1,342.12031,[M-H]-,20.0,val,CCCc1ccc(S(=O)(=O)NCC2(OC)CCSCC2)cc1 +465088,CO[C@H]1[C@@H](OC)C[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C\C#N)[C@@H]1O,420.15113,[M+FA]-,20.0,val,CO[C@H]1[C@@H](OC)C[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C\C#N)[C@@H]1O +465089,CO[C@H]1[C@@H](OC)C[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C\C#N)[C@@H]1O,420.15113,[M+FA]-,20.0,val,CO[C@H]1[C@@H](OC)C[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C\C#N)[C@@H]1O +465090,CO[C@H]1[C@@H](OC)C[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C\C#N)[C@@H]1O,420.15113,[M+FA]-,60.0,val,CO[C@H]1[C@@H](OC)C[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C\C#N)[C@@H]1O +465091,CO[C@H]1[C@@H](OC)C[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C\C#N)[C@@H]1O,420.15113,[M+FA]-,15.0,val,CO[C@H]1[C@@H](OC)C[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C\C#N)[C@@H]1O +465092,CO[C@H]1[C@@H](OC)C[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C\C#N)[C@@H]1O,420.15113,[M+FA]-,20.0,val,CO[C@H]1[C@@H](OC)C[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C\C#N)[C@@H]1O +465093,CO[C@H]1[C@@H](OC)C[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C\C#N)[C@@H]1O,420.15113,[M+FA]-,15.0,val,CO[C@H]1[C@@H](OC)C[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C\C#N)[C@@H]1O +465094,CO[C@H]1[C@@H](OC)C[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C\C#N)[C@@H]1O,420.15113,[M+FA]-,20.0,val,CO[C@H]1[C@@H](OC)C[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C\C#N)[C@@H]1O +465095,CO[C@H]1[C@@H](OC)C[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C\C#N)[C@@H]1O,420.15113,[M+FA]-,60.0,val,CO[C@H]1[C@@H](OC)C[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C\C#N)[C@@H]1O +465096,CO[C@H]1[C@@H](OC)C[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C\C#N)[C@@H]1O,393.18675,[M+NH4]+,20.0,val,CO[C@H]1[C@@H](OC)C[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C\C#N)[C@@H]1O +465097,CO[C@H]1[C@@H](OC)C[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C\C#N)[C@@H]1O,393.18675,[M+NH4]+,20.0,val,CO[C@H]1[C@@H](OC)C[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C\C#N)[C@@H]1O +465098,CO[C@H]1[C@@H](OC)C[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C\C#N)[C@@H]1O,393.18675,[M+NH4]+,60.0,val,CO[C@H]1[C@@H](OC)C[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C\C#N)[C@@H]1O +465099,CO[C@H]1[C@@H](OC)C[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C\C#N)[C@@H]1O,393.18675,[M+NH4]+,15.0,val,CO[C@H]1[C@@H](OC)C[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C\C#N)[C@@H]1O +465100,CO[C@H]1[C@@H](OC)C[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C\C#N)[C@@H]1O,393.18675,[M+NH4]+,20.0,val,CO[C@H]1[C@@H](OC)C[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C\C#N)[C@@H]1O +465101,CC1CCCC(C(=O)N2CCCC(O)(Cn3ccnn3)C2)C1,341.17498,[M+Cl]-,20.0,val,CC1CCCC(C(=O)N2CCCC(O)(Cn3ccnn3)C2)C1 +465102,CC1CCCC(C(=O)N2CCCC(O)(Cn3ccnn3)C2)C1,341.17498,[M+Cl]-,15.0,val,CC1CCCC(C(=O)N2CCCC(O)(Cn3ccnn3)C2)C1 +465103,CC1CCCC(C(=O)N2CCCC(O)(Cn3ccnn3)C2)C1,341.17498,[M+Cl]-,20.0,val,CC1CCCC(C(=O)N2CCCC(O)(Cn3ccnn3)C2)C1 +465104,CC1CCCC(C(=O)N2CCCC(O)(Cn3ccnn3)C2)C1,351.20378,[M+FA]-,20.0,val,CC1CCCC(C(=O)N2CCCC(O)(Cn3ccnn3)C2)C1 +465105,CC1CCCC(C(=O)N2CCCC(O)(Cn3ccnn3)C2)C1,351.20378,[M+FA]-,60.0,val,CC1CCCC(C(=O)N2CCCC(O)(Cn3ccnn3)C2)C1 +465106,CC1CCCC(C(=O)N2CCCC(O)(Cn3ccnn3)C2)C1,351.20378,[M+FA]-,15.0,val,CC1CCCC(C(=O)N2CCCC(O)(Cn3ccnn3)C2)C1 +465107,CC1CCCC(C(=O)N2CCCC(O)(Cn3ccnn3)C2)C1,351.20378,[M+FA]-,20.0,val,CC1CCCC(C(=O)N2CCCC(O)(Cn3ccnn3)C2)C1 +465108,CC1CCCC(C(=O)N2CCCC(O)(Cn3ccnn3)C2)C1,351.20378,[M+FA]-,60.0,val,CC1CCCC(C(=O)N2CCCC(O)(Cn3ccnn3)C2)C1 +465109,CC1CCCC(C(=O)N2CCCC(O)(Cn3ccnn3)C2)C1,351.20378,[M+FA]-,15.0,val,CC1CCCC(C(=O)N2CCCC(O)(Cn3ccnn3)C2)C1 +465110,CC1CCCC(C(=O)N2CCCC(O)(Cn3ccnn3)C2)C1,351.20378,[M+FA]-,20.0,val,CC1CCCC(C(=O)N2CCCC(O)(Cn3ccnn3)C2)C1 +465111,CC(C)[C@H](N)C(=O)NCC(=O)NCCN(C)c1ccccc1,305.1983,[M-H]-,20.0,val,CC(C)[C@H](N)C(=O)NCC(=O)NCCN(C)c1ccccc1 +465112,CC(C)[C@H](N)C(=O)NCC(=O)NCCN(C)c1ccccc1,305.1983,[M-H]-,20.0,val,CC(C)[C@H](N)C(=O)NCC(=O)NCCN(C)c1ccccc1 +465113,CC(C)[C@H](N)C(=O)NCC(=O)NCCN(C)c1ccccc1,305.1983,[M-H]-,60.0,val,CC(C)[C@H](N)C(=O)NCC(=O)NCCN(C)c1ccccc1 +465114,CC(C)[C@H](N)C(=O)NCC(=O)NCCN(C)c1ccccc1,305.1983,[M-H]-,30.0,val,CC(C)[C@H](N)C(=O)NCC(=O)NCCN(C)c1ccccc1 +465115,CC(C)[C@H](N)C(=O)NCC(=O)NCCN(C)c1ccccc1,305.1983,[M-H]-,20.0,val,CC(C)[C@H](N)C(=O)NCC(=O)NCCN(C)c1ccccc1 +465116,CC(C)[C@H](N)C(=O)NCC(=O)NCCN(C)c1ccccc1,351.20378,[M+FA]-,20.0,val,CC(C)[C@H](N)C(=O)NCC(=O)NCCN(C)c1ccccc1 +465117,CC(C)[C@H](N)C(=O)NCC(=O)NCCN(C)c1ccccc1,351.20378,[M+FA]-,20.0,val,CC(C)[C@H](N)C(=O)NCC(=O)NCCN(C)c1ccccc1 +465118,CC(C)[C@H](N)C(=O)NCC(=O)NCCN(C)c1ccccc1,351.20378,[M+FA]-,60.0,val,CC(C)[C@H](N)C(=O)NCC(=O)NCCN(C)c1ccccc1 +465119,CC(C)[C@H](N)C(=O)NCC(=O)NCCN(C)c1ccccc1,351.20378,[M+FA]-,15.0,val,CC(C)[C@H](N)C(=O)NCC(=O)NCCN(C)c1ccccc1 +465120,CC(C)[C@H](N)C(=O)NCC(=O)NCCN(C)c1ccccc1,351.20378,[M+FA]-,20.0,val,CC(C)[C@H](N)C(=O)NCC(=O)NCCN(C)c1ccccc1 +465121,COCCn1c(C2CCC2)nnc1N1CCOC2(CCC2)C1,307.21285,[M+H]+,20.0,val,COCCn1c(C2CCC2)nnc1N1CCOC2(CCC2)C1 +465122,COCCn1c(C2CCC2)nnc1N1CCOC2(CCC2)C1,307.21285,[M+H]+,20.0,val,COCCn1c(C2CCC2)nnc1N1CCOC2(CCC2)C1 +465123,COCCn1c(C2CCC2)nnc1N1CCOC2(CCC2)C1,307.21285,[M+H]+,60.0,val,COCCn1c(C2CCC2)nnc1N1CCOC2(CCC2)C1 +465124,COCCn1c(C2CCC2)nnc1N1CCOC2(CCC2)C1,307.21285,[M+H]+,20.0,val,COCCn1c(C2CCC2)nnc1N1CCOC2(CCC2)C1 +465125,COCCn1c(C2CCC2)nnc1N1CCOC2(CCC2)C1,307.21285,[M+H]+,45.0,val,COCCn1c(C2CCC2)nnc1N1CCOC2(CCC2)C1 +465126,COCCn1c(C2CCC2)nnc1N1CCOC2(CCC2)C1,307.21285,[M+H]+,60.0,val,COCCn1c(C2CCC2)nnc1N1CCOC2(CCC2)C1 +465127,COCCn1c(C2CCC2)nnc1N1CCOC2(CCC2)C1,307.21285,[M+H]+,20.0,val,COCCn1c(C2CCC2)nnc1N1CCOC2(CCC2)C1 +465128,COCCn1c(C2CCC2)nnc1N1CCOC2(CCC2)C1,307.21285,[M+H]+,45.0,val,COCCn1c(C2CCC2)nnc1N1CCOC2(CCC2)C1 +465129,CCN(CC)CC1CCN(C(=O)Nc2cc(=O)n(C)cc2)C1,307.21285,[M+H]+,20.0,val,CCN(CC)CC1CCN(C(=O)Nc2ccn(C)c(=O)c2)C1 +465130,CCN(CC)CC1CCN(C(=O)Nc2cc(=O)n(C)cc2)C1,307.21285,[M+H]+,20.0,val,CCN(CC)CC1CCN(C(=O)Nc2ccn(C)c(=O)c2)C1 +465131,CCN(CC)CC1CCN(C(=O)Nc2cc(=O)n(C)cc2)C1,307.21285,[M+H]+,60.0,val,CCN(CC)CC1CCN(C(=O)Nc2ccn(C)c(=O)c2)C1 +465132,CCN(CC)CC1CCN(C(=O)Nc2cc(=O)n(C)cc2)C1,307.21285,[M+H]+,15.0,val,CCN(CC)CC1CCN(C(=O)Nc2ccn(C)c(=O)c2)C1 +465133,CCN(CC)CC1CCN(C(=O)Nc2cc(=O)n(C)cc2)C1,307.21285,[M+H]+,20.0,val,CCN(CC)CC1CCN(C(=O)Nc2ccn(C)c(=O)c2)C1 +465134,CC(C)(C(=O)Nc1n[nH]c(C2CCCC2)c1)N1CCOCC1,307.21285,[M+H]+,20.0,val,CC(C)(C(=O)Nc1cc(C2CCCC2)[nH]n1)N1CCOCC1 +465135,CC(C)(C(=O)Nc1n[nH]c(C2CCCC2)c1)N1CCOCC1,307.21285,[M+H]+,20.0,val,CC(C)(C(=O)Nc1cc(C2CCCC2)[nH]n1)N1CCOCC1 +465136,CC(C)(C(=O)Nc1n[nH]c(C2CCCC2)c1)N1CCOCC1,307.21285,[M+H]+,60.0,val,CC(C)(C(=O)Nc1cc(C2CCCC2)[nH]n1)N1CCOCC1 +465137,CC(C)(C(=O)Nc1n[nH]c(C2CCCC2)c1)N1CCOCC1,307.21285,[M+H]+,30.0,val,CC(C)(C(=O)Nc1cc(C2CCCC2)[nH]n1)N1CCOCC1 +465138,CC(C)(C(=O)Nc1n[nH]c(C2CCCC2)c1)N1CCOCC1,307.21285,[M+H]+,20.0,val,CC(C)(C(=O)Nc1cc(C2CCCC2)[nH]n1)N1CCOCC1 +465139,CC(C)(C(=O)Nc1n[nH]c(C2CCCC2)c1)N1CCOCC1,307.21285,[M+H]+,60.0,val,CC(C)(C(=O)Nc1cc(C2CCCC2)[nH]n1)N1CCOCC1 +465140,CC(C)(C(=O)Nc1n[nH]c(C2CCCC2)c1)N1CCOCC1,307.21285,[M+H]+,30.0,val,CC(C)(C(=O)Nc1cc(C2CCCC2)[nH]n1)N1CCOCC1 +465141,CC(C)(C(=O)Nc1n[nH]c(C2CCCC2)c1)N1CCOCC1,307.21285,[M+H]+,20.0,val,CC(C)(C(=O)Nc1cc(C2CCCC2)[nH]n1)N1CCOCC1 +465142,CC1CCCC(C(=O)N2CCCC(O)(Cn3ccnn3)C2)C1,307.21285,[M+H]+,20.0,val,CC1CCCC(C(=O)N2CCCC(O)(Cn3ccnn3)C2)C1 +465143,CC1CCCC(C(=O)N2CCCC(O)(Cn3ccnn3)C2)C1,307.21285,[M+H]+,20.0,val,CC1CCCC(C(=O)N2CCCC(O)(Cn3ccnn3)C2)C1 +465144,CC1CCCC(C(=O)N2CCCC(O)(Cn3ccnn3)C2)C1,307.21285,[M+H]+,60.0,val,CC1CCCC(C(=O)N2CCCC(O)(Cn3ccnn3)C2)C1 +465145,CC1CCCC(C(=O)N2CCCC(O)(Cn3ccnn3)C2)C1,307.21285,[M+H]+,30.0,val,CC1CCCC(C(=O)N2CCCC(O)(Cn3ccnn3)C2)C1 +465146,CC1CCCC(C(=O)N2CCCC(O)(Cn3ccnn3)C2)C1,307.21285,[M+H]+,20.0,val,CC1CCCC(C(=O)N2CCCC(O)(Cn3ccnn3)C2)C1 +465147,CC1CCCC(C(=O)N2CCCC(O)(Cn3ccnn3)C2)C1,307.21285,[M+H]+,60.0,val,CC1CCCC(C(=O)N2CCCC(O)(Cn3ccnn3)C2)C1 +465148,CC1CCCC(C(=O)N2CCCC(O)(Cn3ccnn3)C2)C1,307.21285,[M+H]+,30.0,val,CC1CCCC(C(=O)N2CCCC(O)(Cn3ccnn3)C2)C1 +465149,CC1CCCC(C(=O)N2CCCC(O)(Cn3ccnn3)C2)C1,307.21285,[M+H]+,20.0,val,CC1CCCC(C(=O)N2CCCC(O)(Cn3ccnn3)C2)C1 +465150,Cc1nc(C(=O)NCC2(N3CCCCC3)CCCCC2)no1,307.21285,[M+H]+,20.0,val,Cc1nc(C(=O)NCC2(N3CCCCC3)CCCCC2)no1 +465151,Cc1nc(C(=O)NCC2(N3CCCCC3)CCCCC2)no1,307.21285,[M+H]+,20.0,val,Cc1nc(C(=O)NCC2(N3CCCCC3)CCCCC2)no1 +465152,Cc1nc(C(=O)NCC2(N3CCCCC3)CCCCC2)no1,307.21285,[M+H]+,60.0,val,Cc1nc(C(=O)NCC2(N3CCCCC3)CCCCC2)no1 +465153,Cc1nc(C(=O)NCC2(N3CCCCC3)CCCCC2)no1,307.21285,[M+H]+,30.0,val,Cc1nc(C(=O)NCC2(N3CCCCC3)CCCCC2)no1 +465154,Cc1nc(C(=O)NCC2(N3CCCCC3)CCCCC2)no1,307.21285,[M+H]+,20.0,val,Cc1nc(C(=O)NCC2(N3CCCCC3)CCCCC2)no1 +465155,Cc1nc(C(=O)NCC2(N3CCCCC3)CCCCC2)no1,307.21285,[M+H]+,60.0,val,Cc1nc(C(=O)NCC2(N3CCCCC3)CCCCC2)no1 +465156,Cc1nc(C(=O)NCC2(N3CCCCC3)CCCCC2)no1,307.21285,[M+H]+,30.0,val,Cc1nc(C(=O)NCC2(N3CCCCC3)CCCCC2)no1 +465157,Cc1nc(C(=O)NCC2(N3CCCCC3)CCCCC2)no1,307.21285,[M+H]+,20.0,val,Cc1nc(C(=O)NCC2(N3CCCCC3)CCCCC2)no1 +465158,CC(C)[C@H](N)C(=O)NCC(=O)NCCN(C)c1ccccc1,307.21285,[M+H]+,20.0,val,CC(C)[C@H](N)C(=O)NCC(=O)NCCN(C)c1ccccc1 +465159,CC(C)[C@H](N)C(=O)NCC(=O)NCCN(C)c1ccccc1,307.21285,[M+H]+,20.0,val,CC(C)[C@H](N)C(=O)NCC(=O)NCCN(C)c1ccccc1 +465160,CC(C)[C@H](N)C(=O)NCC(=O)NCCN(C)c1ccccc1,307.21285,[M+H]+,60.0,val,CC(C)[C@H](N)C(=O)NCC(=O)NCCN(C)c1ccccc1 +465161,CC(C)[C@H](N)C(=O)NCC(=O)NCCN(C)c1ccccc1,307.21285,[M+H]+,30.0,val,CC(C)[C@H](N)C(=O)NCC(=O)NCCN(C)c1ccccc1 +465162,CC(C)[C@H](N)C(=O)NCC(=O)NCCN(C)c1ccccc1,307.21285,[M+H]+,20.0,val,CC(C)[C@H](N)C(=O)NCC(=O)NCCN(C)c1ccccc1 +465163,CC(C)[C@H](N)C(=O)NCC(=O)NCCN(C)c1ccccc1,307.21285,[M+H]+,60.0,val,CC(C)[C@H](N)C(=O)NCC(=O)NCCN(C)c1ccccc1 +465164,CC(C)[C@H](N)C(=O)NCC(=O)NCCN(C)c1ccccc1,307.21285,[M+H]+,30.0,val,CC(C)[C@H](N)C(=O)NCC(=O)NCCN(C)c1ccccc1 +465165,CC(C)[C@H](N)C(=O)NCC(=O)NCCN(C)c1ccccc1,307.21285,[M+H]+,20.0,val,CC(C)[C@H](N)C(=O)NCC(=O)NCCN(C)c1ccccc1 +465166,Cc1cc(NC(=O)CN2CCN(CC3(C)CCC3)CC2)no1,307.21285,[M+H]+,20.0,val,Cc1cc(NC(=O)CN2CCN(CC3(C)CCC3)CC2)no1 +465167,Cc1cc(NC(=O)CN2CCN(CC3(C)CCC3)CC2)no1,307.21285,[M+H]+,20.0,val,Cc1cc(NC(=O)CN2CCN(CC3(C)CCC3)CC2)no1 +465168,Cc1cc(NC(=O)CN2CCN(CC3(C)CCC3)CC2)no1,307.21285,[M+H]+,30.0,val,Cc1cc(NC(=O)CN2CCN(CC3(C)CCC3)CC2)no1 +465169,Cc1cc(NC(=O)CN2CCN(CC3(C)CCC3)CC2)no1,307.21285,[M+H]+,60.0,val,Cc1cc(NC(=O)CN2CCN(CC3(C)CCC3)CC2)no1 +465170,Cc1cc(NC(=O)CN2CCN(CC3(C)CCC3)CC2)no1,307.21285,[M+H]+,20.0,val,Cc1cc(NC(=O)CN2CCN(CC3(C)CCC3)CC2)no1 +465171,Cc1cc(NC(=O)CN2CCN(CC3(C)CCC3)CC2)no1,307.21285,[M+H]+,45.0,val,Cc1cc(NC(=O)CN2CCN(CC3(C)CCC3)CC2)no1 +465172,Cc1cc(NC(=O)CN2CCN(CC3(C)CCC3)CC2)no1,307.21285,[M+H]+,60.0,val,Cc1cc(NC(=O)CN2CCN(CC3(C)CCC3)CC2)no1 +465173,Cc1cc(NC(=O)CN2CCN(CC3(C)CCC3)CC2)no1,307.21285,[M+H]+,20.0,val,Cc1cc(NC(=O)CN2CCN(CC3(C)CCC3)CC2)no1 +465174,Cc1nc2c([nH]1)CC(C(=O)NCCCN1CCOCC1)CC2,305.1983,[M-H]-,20.0,val,Cc1nc2c([nH]1)CC(C(=O)NCCCN1CCOCC1)CC2 +465175,Cc1nc2c([nH]1)CC(C(=O)NCCCN1CCOCC1)CC2,305.1983,[M-H]-,20.0,val,Cc1nc2c([nH]1)CC(C(=O)NCCCN1CCOCC1)CC2 +465176,Cc1nc2c([nH]1)CC(C(=O)NCCCN1CCOCC1)CC2,305.1983,[M-H]-,45.0,val,Cc1nc2c([nH]1)CC(C(=O)NCCCN1CCOCC1)CC2 +465177,Cc1nc2c([nH]1)CC(C(=O)NCCCN1CCOCC1)CC2,305.1983,[M-H]-,60.0,val,Cc1nc2c([nH]1)CC(C(=O)NCCCN1CCOCC1)CC2 +465178,Cc1nc2c([nH]1)CC(C(=O)NCCCN1CCOCC1)CC2,305.1983,[M-H]-,20.0,val,Cc1nc2c([nH]1)CC(C(=O)NCCCN1CCOCC1)CC2 +465179,Cc1nc2c([nH]1)CC(C(=O)NCCCN1CCOCC1)CC2,351.20378,[M+FA]-,20.0,val,Cc1nc2c([nH]1)CC(C(=O)NCCCN1CCOCC1)CC2 +465180,Cc1nc2c([nH]1)CC(C(=O)NCCCN1CCOCC1)CC2,351.20378,[M+FA]-,20.0,val,Cc1nc2c([nH]1)CC(C(=O)NCCCN1CCOCC1)CC2 +465181,Cc1nc2c([nH]1)CC(C(=O)NCCCN1CCOCC1)CC2,351.20378,[M+FA]-,60.0,val,Cc1nc2c([nH]1)CC(C(=O)NCCCN1CCOCC1)CC2 +465182,Cc1nc2c([nH]1)CC(C(=O)NCCCN1CCOCC1)CC2,351.20378,[M+FA]-,15.0,val,Cc1nc2c([nH]1)CC(C(=O)NCCCN1CCOCC1)CC2 +465183,Cc1nc2c([nH]1)CC(C(=O)NCCCN1CCOCC1)CC2,351.20378,[M+FA]-,20.0,val,Cc1nc2c([nH]1)CC(C(=O)NCCCN1CCOCC1)CC2 +465184,Cc1cnc(N(C)C2CCCN(CC3COCCO3)C2)nc1,307.21285,[M+H]+,20.0,val,Cc1cnc(N(C)C2CCCN(CC3COCCO3)C2)nc1 +465185,Cc1cnc(N(C)C2CCCN(CC3COCCO3)C2)nc1,307.21285,[M+H]+,20.0,val,Cc1cnc(N(C)C2CCCN(CC3COCCO3)C2)nc1 +465186,Cc1cnc(N(C)C2CCCN(CC3COCCO3)C2)nc1,307.21285,[M+H]+,60.0,val,Cc1cnc(N(C)C2CCCN(CC3COCCO3)C2)nc1 +465187,Cc1cnc(N(C)C2CCCN(CC3COCCO3)C2)nc1,307.21285,[M+H]+,30.0,val,Cc1cnc(N(C)C2CCCN(CC3COCCO3)C2)nc1 +465188,Cc1cnc(N(C)C2CCCN(CC3COCCO3)C2)nc1,307.21285,[M+H]+,20.0,val,Cc1cnc(N(C)C2CCCN(CC3COCCO3)C2)nc1 +465189,Cc1cnc(N(C)C2CCCN(CC3COCCO3)C2)nc1,307.21285,[M+H]+,30.0,val,Cc1cnc(N(C)C2CCCN(CC3COCCO3)C2)nc1 +465190,Cc1cnc(N(C)C2CCCN(CC3COCCO3)C2)nc1,307.21285,[M+H]+,20.0,val,Cc1cnc(N(C)C2CCCN(CC3COCCO3)C2)nc1 +465191,Cc1cnc(N(C)C2CCCN(CC3COCCO3)C2)nc1,307.21285,[M+H]+,60.0,val,Cc1cnc(N(C)C2CCCN(CC3COCCO3)C2)nc1 +465192,COc1ccc(CN2CCN(C(=O)NC(C)(C)C)CC2)cn1,307.21285,[M+H]+,20.0,val,COc1ccc(CN2CCN(C(=O)NC(C)(C)C)CC2)cn1 +465193,COc1ccc(CN2CCN(C(=O)NC(C)(C)C)CC2)cn1,307.21285,[M+H]+,20.0,val,COc1ccc(CN2CCN(C(=O)NC(C)(C)C)CC2)cn1 +465194,COc1ccc(CN2CCN(C(=O)NC(C)(C)C)CC2)cn1,307.21285,[M+H]+,60.0,val,COc1ccc(CN2CCN(C(=O)NC(C)(C)C)CC2)cn1 +465195,COc1ccc(CN2CCN(C(=O)NC(C)(C)C)CC2)cn1,307.21285,[M+H]+,15.0,val,COc1ccc(CN2CCN(C(=O)NC(C)(C)C)CC2)cn1 +465196,COc1ccc(CN2CCN(C(=O)NC(C)(C)C)CC2)cn1,307.21285,[M+H]+,20.0,val,COc1ccc(CN2CCN(C(=O)NC(C)(C)C)CC2)cn1 +465197,Cc1nc2c([nH]1)CC(C(=O)NCCCN1CCOCC1)CC2,307.21285,[M+H]+,20.0,val,Cc1nc2c([nH]1)CC(C(=O)NCCCN1CCOCC1)CC2 +465198,Cc1nc2c([nH]1)CC(C(=O)NCCCN1CCOCC1)CC2,307.21285,[M+H]+,20.0,val,Cc1nc2c([nH]1)CC(C(=O)NCCCN1CCOCC1)CC2 +465199,Cc1nc2c([nH]1)CC(C(=O)NCCCN1CCOCC1)CC2,307.21285,[M+H]+,45.0,val,Cc1nc2c([nH]1)CC(C(=O)NCCCN1CCOCC1)CC2 +465200,Cc1nc2c([nH]1)CC(C(=O)NCCCN1CCOCC1)CC2,307.21285,[M+H]+,60.0,val,Cc1nc2c([nH]1)CC(C(=O)NCCCN1CCOCC1)CC2 +465201,Cc1nc2c([nH]1)CC(C(=O)NCCCN1CCOCC1)CC2,307.21285,[M+H]+,20.0,val,Cc1nc2c([nH]1)CC(C(=O)NCCCN1CCOCC1)CC2 +465202,Cc1nn(C)c(C)c1C(=O)NCC1(N2CCOCC2)CCC1,307.21285,[M+H]+,20.0,val,Cc1nn(C)c(C)c1C(=O)NCC1(N2CCOCC2)CCC1 +465203,Cc1nn(C)c(C)c1C(=O)NCC1(N2CCOCC2)CCC1,307.21285,[M+H]+,20.0,val,Cc1nn(C)c(C)c1C(=O)NCC1(N2CCOCC2)CCC1 +465204,Cc1nn(C)c(C)c1C(=O)NCC1(N2CCOCC2)CCC1,307.21285,[M+H]+,45.0,val,Cc1nn(C)c(C)c1C(=O)NCC1(N2CCOCC2)CCC1 +465205,Cc1nn(C)c(C)c1C(=O)NCC1(N2CCOCC2)CCC1,307.21285,[M+H]+,60.0,val,Cc1nn(C)c(C)c1C(=O)NCC1(N2CCOCC2)CCC1 +465206,Cc1nn(C)c(C)c1C(=O)NCC1(N2CCOCC2)CCC1,307.21285,[M+H]+,20.0,val,Cc1nn(C)c(C)c1C(=O)NCC1(N2CCOCC2)CCC1 +465207,Cc1nn(C)c(C)c1C(=O)NCC1(N2CCOCC2)CCC1,307.21285,[M+H]+,45.0,val,Cc1nn(C)c(C)c1C(=O)NCC1(N2CCOCC2)CCC1 +465208,Cc1nn(C)c(C)c1C(=O)NCC1(N2CCOCC2)CCC1,307.21285,[M+H]+,60.0,val,Cc1nn(C)c(C)c1C(=O)NCC1(N2CCOCC2)CCC1 +465209,Cc1nn(C)c(C)c1C(=O)NCC1(N2CCOCC2)CCC1,307.21285,[M+H]+,20.0,val,Cc1nn(C)c(C)c1C(=O)NCC1(N2CCOCC2)CCC1 +465210,CN(C)c1ccc(NC(=O)CN2CCN(CCO)CC2)cc1,307.21285,[M+H]+,20.0,val,CN(C)c1ccc(NC(=O)CN2CCN(CCO)CC2)cc1 +465211,CN(C)c1ccc(NC(=O)CN2CCN(CCO)CC2)cc1,307.21285,[M+H]+,20.0,val,CN(C)c1ccc(NC(=O)CN2CCN(CCO)CC2)cc1 +465212,CN(C)c1ccc(NC(=O)CN2CCN(CCO)CC2)cc1,307.21285,[M+H]+,60.0,val,CN(C)c1ccc(NC(=O)CN2CCN(CCO)CC2)cc1 +465213,CN(C)c1ccc(NC(=O)CN2CCN(CCO)CC2)cc1,307.21285,[M+H]+,30.0,val,CN(C)c1ccc(NC(=O)CN2CCN(CCO)CC2)cc1 +465214,CN(C)c1ccc(NC(=O)CN2CCN(CCO)CC2)cc1,307.21285,[M+H]+,20.0,val,CN(C)c1ccc(NC(=O)CN2CCN(CCO)CC2)cc1 +465215,CCC(C)C(C(=O)Nc1n[nH]c(CCC2CCCC2)n1)n1cnnn1,345.21568,[M-H]-,20.0,val,CCC(C)C(C(=O)Nc1n[nH]c(CCC2CCCC2)n1)n1cnnn1 +465216,CCC(C)C(C(=O)Nc1n[nH]c(CCC2CCCC2)n1)n1cnnn1,345.21568,[M-H]-,20.0,val,CCC(C)C(C(=O)Nc1n[nH]c(CCC2CCCC2)n1)n1cnnn1 +465217,CCC(C)C(C(=O)Nc1n[nH]c(CCC2CCCC2)n1)n1cnnn1,345.21568,[M-H]-,30.0,val,CCC(C)C(C(=O)Nc1n[nH]c(CCC2CCCC2)n1)n1cnnn1 +465218,CCC(C)C(C(=O)Nc1n[nH]c(CCC2CCCC2)n1)n1cnnn1,345.21568,[M-H]-,60.0,val,CCC(C)C(C(=O)Nc1n[nH]c(CCC2CCCC2)n1)n1cnnn1 +465219,CCC(C)C(C(=O)Nc1n[nH]c(CCC2CCCC2)n1)n1cnnn1,345.21568,[M-H]-,20.0,val,CCC(C)C(C(=O)Nc1n[nH]c(CCC2CCCC2)n1)n1cnnn1 +465220,CCC(C)C(C(=O)Nc1n[nH]c(CCC2CCCC2)n1)n1cnnn1,345.21568,[M-H]-,45.0,val,CCC(C)C(C(=O)Nc1n[nH]c(CCC2CCCC2)n1)n1cnnn1 +465221,CCC(C)C(C(=O)Nc1n[nH]c(CCC2CCCC2)n1)n1cnnn1,345.21568,[M-H]-,60.0,val,CCC(C)C(C(=O)Nc1n[nH]c(CCC2CCCC2)n1)n1cnnn1 +465222,CCC(C)C(C(=O)Nc1n[nH]c(CCC2CCCC2)n1)n1cnnn1,345.21568,[M-H]-,20.0,val,CCC(C)C(C(=O)Nc1n[nH]c(CCC2CCCC2)n1)n1cnnn1 +465223,CCC(C)C(C(=O)Nc1n[nH]c(CCC2CCCC2)n1)n1cnnn1,347.23023,[M+H]+,20.0,val,CCC(C)C(C(=O)Nc1n[nH]c(CCC2CCCC2)n1)n1cnnn1 +465224,CCC(C)C(C(=O)Nc1n[nH]c(CCC2CCCC2)n1)n1cnnn1,347.23023,[M+H]+,20.0,val,CCC(C)C(C(=O)Nc1n[nH]c(CCC2CCCC2)n1)n1cnnn1 +465225,CCC(C)C(C(=O)Nc1n[nH]c(CCC2CCCC2)n1)n1cnnn1,347.23023,[M+H]+,60.0,val,CCC(C)C(C(=O)Nc1n[nH]c(CCC2CCCC2)n1)n1cnnn1 +465226,CCC(C)C(C(=O)Nc1n[nH]c(CCC2CCCC2)n1)n1cnnn1,347.23023,[M+H]+,15.0,val,CCC(C)C(C(=O)Nc1n[nH]c(CCC2CCCC2)n1)n1cnnn1 +465227,CCC(C)C(C(=O)Nc1n[nH]c(CCC2CCCC2)n1)n1cnnn1,347.23023,[M+H]+,20.0,val,CCC(C)C(C(=O)Nc1n[nH]c(CCC2CCCC2)n1)n1cnnn1 +465228,CCC(C)C(C(=O)Nc1n[nH]c(CCC2CCCC2)n1)n1cnnn1,347.23023,[M+H]+,15.0,val,CCC(C)C(C(=O)Nc1n[nH]c(CCC2CCCC2)n1)n1cnnn1 +465229,CCC(C)C(C(=O)Nc1n[nH]c(CCC2CCCC2)n1)n1cnnn1,347.23023,[M+H]+,20.0,val,CCC(C)C(C(=O)Nc1n[nH]c(CCC2CCCC2)n1)n1cnnn1 +465230,CCC(C)C(C(=O)Nc1n[nH]c(CCC2CCCC2)n1)n1cnnn1,347.23023,[M+H]+,60.0,val,CCC(C)C(C(=O)Nc1n[nH]c(CCC2CCCC2)n1)n1cnnn1 +465231,CCNc1nc2nnc(SCC(=O)NC3CCCCC3)n2c(NCC)n1,377.18775,[M-H]-,20.0,val,CCNc1nc(NCC)n2c(SCC(=O)NC3CCCCC3)nnc2n1 +465232,CCNc1nc2nnc(SCC(=O)NC3CCCCC3)n2c(NCC)n1,377.18775,[M-H]-,20.0,val,CCNc1nc(NCC)n2c(SCC(=O)NC3CCCCC3)nnc2n1 +465233,CCNc1nc2nnc(SCC(=O)NC3CCCCC3)n2c(NCC)n1,377.18775,[M-H]-,60.0,val,CCNc1nc(NCC)n2c(SCC(=O)NC3CCCCC3)nnc2n1 +465234,CCNc1nc2nnc(SCC(=O)NC3CCCCC3)n2c(NCC)n1,377.18775,[M-H]-,30.0,val,CCNc1nc(NCC)n2c(SCC(=O)NC3CCCCC3)nnc2n1 +465235,CCNc1nc2nnc(SCC(=O)NC3CCCCC3)n2c(NCC)n1,377.18775,[M-H]-,20.0,val,CCNc1nc(NCC)n2c(SCC(=O)NC3CCCCC3)nnc2n1 +465236,CCNc1nc2nnc(SCC(=O)NC3CCCCC3)n2c(NCC)n1,379.2023,[M+H]+,20.0,val,CCNc1nc(NCC)n2c(SCC(=O)NC3CCCCC3)nnc2n1 +465237,CCNc1nc2nnc(SCC(=O)NC3CCCCC3)n2c(NCC)n1,379.2023,[M+H]+,20.0,val,CCNc1nc(NCC)n2c(SCC(=O)NC3CCCCC3)nnc2n1 +465238,CCNc1nc2nnc(SCC(=O)NC3CCCCC3)n2c(NCC)n1,379.2023,[M+H]+,60.0,val,CCNc1nc(NCC)n2c(SCC(=O)NC3CCCCC3)nnc2n1 +465239,CCNc1nc2nnc(SCC(=O)NC3CCCCC3)n2c(NCC)n1,379.2023,[M+H]+,20.0,val,CCNc1nc(NCC)n2c(SCC(=O)NC3CCCCC3)nnc2n1 +465240,CCNc1nc2nnc(SCC(=O)NC3CCCCC3)n2c(NCC)n1,379.2023,[M+H]+,45.0,val,CCNc1nc(NCC)n2c(SCC(=O)NC3CCCCC3)nnc2n1 +465241,CCNc1nc2nnc(SCC(=O)NC3CCCCC3)n2c(NCC)n1,379.2023,[M+H]+,60.0,val,CCNc1nc(NCC)n2c(SCC(=O)NC3CCCCC3)nnc2n1 +465242,CCNc1nc2nnc(SCC(=O)NC3CCCCC3)n2c(NCC)n1,379.2023,[M+H]+,20.0,val,CCNc1nc(NCC)n2c(SCC(=O)NC3CCCCC3)nnc2n1 +465243,CCNc1nc2nnc(SCC(=O)NC3CCCCC3)n2c(NCC)n1,379.2023,[M+H]+,45.0,val,CCNc1nc(NCC)n2c(SCC(=O)NC3CCCCC3)nnc2n1 +465244,CC12CC3CC(C1)CC(C(=O)N1CCN(S(N)(=O)=O)CC1)(C3)C2,340.17004,[M-H]-,20.0,val,CC12CC3CC(C1)CC(C(=O)N1CCN(S(N)(=O)=O)CC1)(C3)C2 +465245,CC12CC3CC(C1)CC(C(=O)N1CCN(S(N)(=O)=O)CC1)(C3)C2,340.17004,[M-H]-,20.0,val,CC12CC3CC(C1)CC(C(=O)N1CCN(S(N)(=O)=O)CC1)(C3)C2 +465246,CC12CC3CC(C1)CC(C(=O)N1CCN(S(N)(=O)=O)CC1)(C3)C2,340.17004,[M-H]-,60.0,val,CC12CC3CC(C1)CC(C(=O)N1CCN(S(N)(=O)=O)CC1)(C3)C2 +465247,CC12CC3CC(C1)CC(C(=O)N1CCN(S(N)(=O)=O)CC1)(C3)C2,340.17004,[M-H]-,20.0,val,CC12CC3CC(C1)CC(C(=O)N1CCN(S(N)(=O)=O)CC1)(C3)C2 +465248,CC12CC3CC(C1)CC(C(=O)N1CCN(S(N)(=O)=O)CC1)(C3)C2,340.17004,[M-H]-,45.0,val,CC12CC3CC(C1)CC(C(=O)N1CCN(S(N)(=O)=O)CC1)(C3)C2 +465249,CC12CC3CC(C1)CC(C(=O)N1CCN(S(N)(=O)=O)CC1)(C3)C2,340.17004,[M-H]-,60.0,val,CC12CC3CC(C1)CC(C(=O)N1CCN(S(N)(=O)=O)CC1)(C3)C2 +465250,CC12CC3CC(C1)CC(C(=O)N1CCN(S(N)(=O)=O)CC1)(C3)C2,340.17004,[M-H]-,20.0,val,CC12CC3CC(C1)CC(C(=O)N1CCN(S(N)(=O)=O)CC1)(C3)C2 +465251,CC12CC3CC(C1)CC(C(=O)N1CCN(S(N)(=O)=O)CC1)(C3)C2,386.17552,[M+FA]-,20.0,val,CC12CC3CC(C1)CC(C(=O)N1CCN(S(N)(=O)=O)CC1)(C3)C2 +465252,CC12CC3CC(C1)CC(C(=O)N1CCN(S(N)(=O)=O)CC1)(C3)C2,386.17552,[M+FA]-,20.0,val,CC12CC3CC(C1)CC(C(=O)N1CCN(S(N)(=O)=O)CC1)(C3)C2 +465253,CC12CC3CC(C1)CC(C(=O)N1CCN(S(N)(=O)=O)CC1)(C3)C2,386.17552,[M+FA]-,60.0,val,CC12CC3CC(C1)CC(C(=O)N1CCN(S(N)(=O)=O)CC1)(C3)C2 +465254,CC12CC3CC(C1)CC(C(=O)N1CCN(S(N)(=O)=O)CC1)(C3)C2,386.17552,[M+FA]-,15.0,val,CC12CC3CC(C1)CC(C(=O)N1CCN(S(N)(=O)=O)CC1)(C3)C2 +465255,CC12CC3CC(C1)CC(C(=O)N1CCN(S(N)(=O)=O)CC1)(C3)C2,386.17552,[M+FA]-,20.0,val,CC12CC3CC(C1)CC(C(=O)N1CCN(S(N)(=O)=O)CC1)(C3)C2 +465256,CC12CC3CC(C1)CC(C(=O)N1CCN(S(N)(=O)=O)CC1)(C3)C2,342.18459,[M+H]+,20.0,val,CC12CC3CC(C1)CC(C(=O)N1CCN(S(N)(=O)=O)CC1)(C3)C2 +465257,CC12CC3CC(C1)CC(C(=O)N1CCN(S(N)(=O)=O)CC1)(C3)C2,342.18459,[M+H]+,20.0,val,CC12CC3CC(C1)CC(C(=O)N1CCN(S(N)(=O)=O)CC1)(C3)C2 +465258,CC12CC3CC(C1)CC(C(=O)N1CCN(S(N)(=O)=O)CC1)(C3)C2,342.18459,[M+H]+,60.0,val,CC12CC3CC(C1)CC(C(=O)N1CCN(S(N)(=O)=O)CC1)(C3)C2 +465259,CC12CC3CC(C1)CC(C(=O)N1CCN(S(N)(=O)=O)CC1)(C3)C2,342.18459,[M+H]+,30.0,val,CC12CC3CC(C1)CC(C(=O)N1CCN(S(N)(=O)=O)CC1)(C3)C2 +465260,CC12CC3CC(C1)CC(C(=O)N1CCN(S(N)(=O)=O)CC1)(C3)C2,342.18459,[M+H]+,20.0,val,CC12CC3CC(C1)CC(C(=O)N1CCN(S(N)(=O)=O)CC1)(C3)C2 +465261,Cc1nc(C2(NCCSC3CCCCC3)CCCC2)no1,310.19476,[M+H]+,20.0,val,Cc1nc(C2(NCCSC3CCCCC3)CCCC2)no1 +465262,Cc1nc(C2(NCCSC3CCCCC3)CCCC2)no1,310.19476,[M+H]+,20.0,val,Cc1nc(C2(NCCSC3CCCCC3)CCCC2)no1 +465263,Cc1nc(C2(NCCSC3CCCCC3)CCCC2)no1,310.19476,[M+H]+,60.0,val,Cc1nc(C2(NCCSC3CCCCC3)CCCC2)no1 +465264,Cc1nc(C2(NCCSC3CCCCC3)CCCC2)no1,310.19476,[M+H]+,15.0,val,Cc1nc(C2(NCCSC3CCCCC3)CCCC2)no1 +465265,Cc1nc(C2(NCCSC3CCCCC3)CCCC2)no1,310.19476,[M+H]+,20.0,val,Cc1nc(C2(NCCSC3CCCCC3)CCCC2)no1 +465266,Cc1nc(C2(NCCSC3CCCCC3)CCCC2)no1,310.19476,[M+H]+,60.0,val,Cc1nc(C2(NCCSC3CCCCC3)CCCC2)no1 +465267,Cc1nc(C2(NCCSC3CCCCC3)CCCC2)no1,310.19476,[M+H]+,15.0,val,Cc1nc(C2(NCCSC3CCCCC3)CCCC2)no1 +465268,Cc1nc(C2(NCCSC3CCCCC3)CCCC2)no1,310.19476,[M+H]+,20.0,val,Cc1nc(C2(NCCSC3CCCCC3)CCCC2)no1 +465269,CCCCC(CC)C(=O)Nc1nnc(CC2CCCC2)s1,308.18021,[M-H]-,20.0,val,CCCCC(CC)C(=O)Nc1nnc(CC2CCCC2)s1 +465270,CCCCC(CC)C(=O)Nc1nnc(CC2CCCC2)s1,308.18021,[M-H]-,20.0,val,CCCCC(CC)C(=O)Nc1nnc(CC2CCCC2)s1 +465271,CCCCC(CC)C(=O)Nc1nnc(CC2CCCC2)s1,308.18021,[M-H]-,60.0,val,CCCCC(CC)C(=O)Nc1nnc(CC2CCCC2)s1 +465272,CCCCC(CC)C(=O)Nc1nnc(CC2CCCC2)s1,308.18021,[M-H]-,20.0,val,CCCCC(CC)C(=O)Nc1nnc(CC2CCCC2)s1 +465273,CCCCC(CC)C(=O)Nc1nnc(CC2CCCC2)s1,308.18021,[M-H]-,45.0,val,CCCCC(CC)C(=O)Nc1nnc(CC2CCCC2)s1 +465274,CCCCC(CC)C(=O)Nc1nnc(CC2CCCC2)s1,310.19476,[M+H]+,20.0,val,CCCCC(CC)C(=O)Nc1nnc(CC2CCCC2)s1 +465275,CCCCC(CC)C(=O)Nc1nnc(CC2CCCC2)s1,310.19476,[M+H]+,20.0,val,CCCCC(CC)C(=O)Nc1nnc(CC2CCCC2)s1 +465276,CCCCC(CC)C(=O)Nc1nnc(CC2CCCC2)s1,310.19476,[M+H]+,30.0,val,CCCCC(CC)C(=O)Nc1nnc(CC2CCCC2)s1 +465277,CCCCC(CC)C(=O)Nc1nnc(CC2CCCC2)s1,310.19476,[M+H]+,60.0,val,CCCCC(CC)C(=O)Nc1nnc(CC2CCCC2)s1 +465278,CCCCC(CC)C(=O)Nc1nnc(CC2CCCC2)s1,310.19476,[M+H]+,20.0,val,CCCCC(CC)C(=O)Nc1nnc(CC2CCCC2)s1 +465279,CCCCC(CC)C(=O)Nc1nnc(CC2CCCC2)s1,310.19476,[M+H]+,45.0,val,CCCCC(CC)C(=O)Nc1nnc(CC2CCCC2)s1 +465280,CCCCC(CC)C(=O)Nc1nnc(CC2CCCC2)s1,310.19476,[M+H]+,60.0,val,CCCCC(CC)C(=O)Nc1nnc(CC2CCCC2)s1 +465281,CCCCC(CC)C(=O)Nc1nnc(CC2CCCC2)s1,310.19476,[M+H]+,20.0,val,CCCCC(CC)C(=O)Nc1nnc(CC2CCCC2)s1 +465282,CCCCC(CC)C(=O)Nc1nnc(CC2CCCC2)s1,308.18021,[M-H]-,20.0,val,CCCCC(CC)C(=O)Nc1nnc(CC2CCCC2)s1 +465283,CCCCC(CC)C(=O)Nc1nnc(CC2CCCC2)s1,308.18021,[M-H]-,20.0,val,CCCCC(CC)C(=O)Nc1nnc(CC2CCCC2)s1 +465284,CCCCC(CC)C(=O)Nc1nnc(CC2CCCC2)s1,308.18021,[M-H]-,45.0,val,CCCCC(CC)C(=O)Nc1nnc(CC2CCCC2)s1 +465285,CCCCC(CC)C(=O)Nc1nnc(CC2CCCC2)s1,308.18021,[M-H]-,60.0,val,CCCCC(CC)C(=O)Nc1nnc(CC2CCCC2)s1 +465286,CCCCC(CC)C(=O)Nc1nnc(CC2CCCC2)s1,310.19476,[M+H]+,20.0,val,CCCCC(CC)C(=O)Nc1nnc(CC2CCCC2)s1 +465287,CCCCC(CC)C(=O)Nc1nnc(CC2CCCC2)s1,310.19476,[M+H]+,20.0,val,CCCCC(CC)C(=O)Nc1nnc(CC2CCCC2)s1 +465288,CCCCC(CC)C(=O)Nc1nnc(CC2CCCC2)s1,310.19476,[M+H]+,30.0,val,CCCCC(CC)C(=O)Nc1nnc(CC2CCCC2)s1 +465289,CCCCC(CC)C(=O)Nc1nnc(CC2CCCC2)s1,310.19476,[M+H]+,60.0,val,CCCCC(CC)C(=O)Nc1nnc(CC2CCCC2)s1 +465290,CCCCC(CC)C(=O)Nc1nnc(CC2CCCC2)s1,310.19476,[M+H]+,20.0,val,CCCCC(CC)C(=O)Nc1nnc(CC2CCCC2)s1 +465291,CCCCC(CC)C(=O)Nc1nnc(CC2CCCC2)s1,310.19476,[M+H]+,45.0,val,CCCCC(CC)C(=O)Nc1nnc(CC2CCCC2)s1 +465292,CCCCC(CC)C(=O)Nc1nnc(CC2CCCC2)s1,310.19476,[M+H]+,20.0,val,CCCCC(CC)C(=O)Nc1nnc(CC2CCCC2)s1 +465293,CCCCC(CC)C(=O)Nc1nnc(CC2CCCC2)s1,310.19476,[M+H]+,60.0,val,CCCCC(CC)C(=O)Nc1nnc(CC2CCCC2)s1 +465294,CCOC(=O)c1cn(CCN2CCN(C(=O)OC(C)(C)C)CC2)nn1,354.21358,[M+H]+,20.0,val,CCOC(=O)c1cn(CCN2CCN(C(=O)OC(C)(C)C)CC2)nn1 +465295,CCOC(=O)c1cn(CCN2CCN(C(=O)OC(C)(C)C)CC2)nn1,354.21358,[M+H]+,20.0,val,CCOC(=O)c1cn(CCN2CCN(C(=O)OC(C)(C)C)CC2)nn1 +465296,CCOC(=O)c1cn(CCN2CCN(C(=O)OC(C)(C)C)CC2)nn1,354.21358,[M+H]+,60.0,val,CCOC(=O)c1cn(CCN2CCN(C(=O)OC(C)(C)C)CC2)nn1 +465297,CCOC(=O)c1cn(CCN2CCN(C(=O)OC(C)(C)C)CC2)nn1,354.21358,[M+H]+,15.0,val,CCOC(=O)c1cn(CCN2CCN(C(=O)OC(C)(C)C)CC2)nn1 +465298,CCOC(=O)c1cn(CCN2CCN(C(=O)OC(C)(C)C)CC2)nn1,354.21358,[M+H]+,20.0,val,CCOC(=O)c1cn(CCN2CCN(C(=O)OC(C)(C)C)CC2)nn1 +465299,CCOC(=O)c1cn(CCN2CCN(C(=O)OC(C)(C)C)CC2)nn1,354.21358,[M+H]+,20.0,val,CCOC(=O)c1cn(CCN2CCN(C(=O)OC(C)(C)C)CC2)nn1 +465300,CCOC(=O)c1cn(CCN2CCN(C(=O)OC(C)(C)C)CC2)nn1,354.21358,[M+H]+,20.0,val,CCOC(=O)c1cn(CCN2CCN(C(=O)OC(C)(C)C)CC2)nn1 +465301,CCOC(=O)c1cn(CCN2CCN(C(=O)OC(C)(C)C)CC2)nn1,354.21358,[M+H]+,60.0,val,CCOC(=O)c1cn(CCN2CCN(C(=O)OC(C)(C)C)CC2)nn1 +465302,CCOC(=O)c1cn(CCN2CCN(C(=O)OC(C)(C)C)CC2)nn1,354.21358,[M+H]+,15.0,val,CCOC(=O)c1cn(CCN2CCN(C(=O)OC(C)(C)C)CC2)nn1 +465303,CCOC(=O)c1cn(CCN2CCN(C(=O)OC(C)(C)C)CC2)nn1,354.21358,[M+H]+,20.0,val,CCOC(=O)c1cn(CCN2CCN(C(=O)OC(C)(C)C)CC2)nn1 +465304,Cc1nc(CN2CCN(C(=O)NC3CCN(C)CC3)CC2)cs1,338.20091,[M+H]+,20.0,val,Cc1nc(CN2CCN(C(=O)NC3CCN(C)CC3)CC2)cs1 +465305,Cc1nc(CN2CCN(C(=O)NC3CCN(C)CC3)CC2)cs1,338.20091,[M+H]+,20.0,val,Cc1nc(CN2CCN(C(=O)NC3CCN(C)CC3)CC2)cs1 +465306,Cc1nc(CN2CCN(C(=O)NC3CCN(C)CC3)CC2)cs1,338.20091,[M+H]+,60.0,val,Cc1nc(CN2CCN(C(=O)NC3CCN(C)CC3)CC2)cs1 +465307,Cc1nc(CN2CCN(C(=O)NC3CCN(C)CC3)CC2)cs1,338.20091,[M+H]+,30.0,val,Cc1nc(CN2CCN(C(=O)NC3CCN(C)CC3)CC2)cs1 +465308,Cc1nc(CN2CCN(C(=O)NC3CCN(C)CC3)CC2)cs1,338.20091,[M+H]+,20.0,val,Cc1nc(CN2CCN(C(=O)NC3CCN(C)CC3)CC2)cs1 +465309,CCCCn1ncc(NC(=O)NCC2CCOC(C)C2)c1C,343.19063,[M+Cl]-,20.0,val,CCCCn1ncc(NC(=O)NCC2CCOC(C)C2)c1C +465310,CCCCn1ncc(NC(=O)NCC2CCOC(C)C2)c1C,343.19063,[M+Cl]-,20.0,val,CCCCn1ncc(NC(=O)NCC2CCOC(C)C2)c1C +465311,CCCCn1ncc(NC(=O)NCC2CCOC(C)C2)c1C,343.19063,[M+Cl]-,60.0,val,CCCCn1ncc(NC(=O)NCC2CCOC(C)C2)c1C +465312,CCCCn1ncc(NC(=O)NCC2CCOC(C)C2)c1C,353.21943,[M+FA]-,20.0,val,CCCCn1ncc(NC(=O)NCC2CCOC(C)C2)c1C +465313,CCCCn1ncc(NC(=O)NCC2CCOC(C)C2)c1C,353.21943,[M+FA]-,20.0,val,CCCCn1ncc(NC(=O)NCC2CCOC(C)C2)c1C +465314,CCCCn1ncc(NC(=O)NCC2CCOC(C)C2)c1C,353.21943,[M+FA]-,60.0,val,CCCCn1ncc(NC(=O)NCC2CCOC(C)C2)c1C +465315,CCCCn1ncc(NC(=O)NCC2CCOC(C)C2)c1C,353.21943,[M+FA]-,15.0,val,CCCCn1ncc(NC(=O)NCC2CCOC(C)C2)c1C +465316,CCCCn1ncc(NC(=O)NCC2CCOC(C)C2)c1C,353.21943,[M+FA]-,20.0,val,CCCCn1ncc(NC(=O)NCC2CCOC(C)C2)c1C +465317,CCCCn1ncc(NC(=O)NCC2CCOC(C)C2)c1C,353.21943,[M+FA]-,60.0,val,CCCCn1ncc(NC(=O)NCC2CCOC(C)C2)c1C +465318,CCCCn1ncc(NC(=O)NCC2CCOC(C)C2)c1C,353.21943,[M+FA]-,15.0,val,CCCCn1ncc(NC(=O)NCC2CCOC(C)C2)c1C +465319,CCCCn1ncc(NC(=O)NCC2CCOC(C)C2)c1C,353.21943,[M+FA]-,20.0,val,CCCCn1ncc(NC(=O)NCC2CCOC(C)C2)c1C +465320,NC(=O)CC1CCN(C(=O)NC2CCN(C3CC3)CC2)CC1,353.21943,[M+FA]-,20.0,val,NC(=O)CC1CCN(C(=O)NC2CCN(C3CC3)CC2)CC1 +465321,NC(=O)CC1CCN(C(=O)NC2CCN(C3CC3)CC2)CC1,353.21943,[M+FA]-,60.0,val,NC(=O)CC1CCN(C(=O)NC2CCN(C3CC3)CC2)CC1 +465322,NC(=O)CC1CCN(C(=O)NC2CCN(C3CC3)CC2)CC1,353.21943,[M+FA]-,15.0,val,NC(=O)CC1CCN(C(=O)NC2CCN(C3CC3)CC2)CC1 +465323,NC(=O)CC1CCN(C(=O)NC2CCN(C3CC3)CC2)CC1,353.21943,[M+FA]-,20.0,val,NC(=O)CC1CCN(C(=O)NC2CCN(C3CC3)CC2)CC1 +465324,CCCCn1ncc(NC(=O)NCC2CCOC(C)C2)c1C,309.2285,[M+H]+,20.0,val,CCCCn1ncc(NC(=O)NCC2CCOC(C)C2)c1C +465325,CCCCn1ncc(NC(=O)NCC2CCOC(C)C2)c1C,309.2285,[M+H]+,20.0,val,CCCCn1ncc(NC(=O)NCC2CCOC(C)C2)c1C +465326,CCCCn1ncc(NC(=O)NCC2CCOC(C)C2)c1C,309.2285,[M+H]+,60.0,val,CCCCn1ncc(NC(=O)NCC2CCOC(C)C2)c1C +465327,CCCCn1ncc(NC(=O)NCC2CCOC(C)C2)c1C,309.2285,[M+H]+,30.0,val,CCCCn1ncc(NC(=O)NCC2CCOC(C)C2)c1C +465328,CCCCn1ncc(NC(=O)NCC2CCOC(C)C2)c1C,309.2285,[M+H]+,20.0,val,CCCCn1ncc(NC(=O)NCC2CCOC(C)C2)c1C +465329,CCCCn1ncc(NC(=O)NCC2CCOC(C)C2)c1C,309.2285,[M+H]+,60.0,val,CCCCn1ncc(NC(=O)NCC2CCOC(C)C2)c1C +465330,CCCCn1ncc(NC(=O)NCC2CCOC(C)C2)c1C,309.2285,[M+H]+,30.0,val,CCCCn1ncc(NC(=O)NCC2CCOC(C)C2)c1C +465331,CCCCn1ncc(NC(=O)NCC2CCOC(C)C2)c1C,309.2285,[M+H]+,20.0,val,CCCCn1ncc(NC(=O)NCC2CCOC(C)C2)c1C +465332,NC(=O)CC1CCN(C(=O)NC2CCN(C3CC3)CC2)CC1,309.2285,[M+H]+,20.0,val,NC(=O)CC1CCN(C(=O)NC2CCN(C3CC3)CC2)CC1 +465333,NC(=O)CC1CCN(C(=O)NC2CCN(C3CC3)CC2)CC1,309.2285,[M+H]+,20.0,val,NC(=O)CC1CCN(C(=O)NC2CCN(C3CC3)CC2)CC1 +465334,NC(=O)CC1CCN(C(=O)NC2CCN(C3CC3)CC2)CC1,309.2285,[M+H]+,60.0,val,NC(=O)CC1CCN(C(=O)NC2CCN(C3CC3)CC2)CC1 +465335,NC(=O)CC1CCN(C(=O)NC2CCN(C3CC3)CC2)CC1,309.2285,[M+H]+,30.0,val,NC(=O)CC1CCN(C(=O)NC2CCN(C3CC3)CC2)CC1 +465336,NC(=O)CC1CCN(C(=O)NC2CCN(C3CC3)CC2)CC1,309.2285,[M+H]+,20.0,val,NC(=O)CC1CCN(C(=O)NC2CCN(C3CC3)CC2)CC1 +465337,NC(=O)CC1CCN(C(=O)NC2CCN(C3CC3)CC2)CC1,309.2285,[M+H]+,60.0,val,NC(=O)CC1CCN(C(=O)NC2CCN(C3CC3)CC2)CC1 +465338,NC(=O)CC1CCN(C(=O)NC2CCN(C3CC3)CC2)CC1,309.2285,[M+H]+,30.0,val,NC(=O)CC1CCN(C(=O)NC2CCN(C3CC3)CC2)CC1 +465339,NC(=O)CC1CCN(C(=O)NC2CCN(C3CC3)CC2)CC1,309.2285,[M+H]+,20.0,val,NC(=O)CC1CCN(C(=O)NC2CCN(C3CC3)CC2)CC1 +465340,C=CC(C)(C)O[C@@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,379.16097,[M-H]-,20.0,val,C=CC(C)(C)O[C@@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +465341,C=CC(C)(C)O[C@@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,379.16097,[M-H]-,20.0,val,C=CC(C)(C)O[C@@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +465342,C=CC(C)(C)O[C@@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,379.16097,[M-H]-,60.0,val,C=CC(C)(C)O[C@@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +465343,C=CC(C)(C)O[C@@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,379.16097,[M-H]-,30.0,val,C=CC(C)(C)O[C@@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +465344,C=CC(C)(C)O[C@@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,379.16097,[M-H]-,20.0,val,C=CC(C)(C)O[C@@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +465345,C=CC(C)(C)O[C@@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,425.16645,[M+FA]-,20.0,val,C=CC(C)(C)O[C@@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +465346,C=CC(C)(C)O[C@@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,425.16645,[M+FA]-,20.0,val,C=CC(C)(C)O[C@@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +465347,C=CC(C)(C)O[C@@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,425.16645,[M+FA]-,60.0,val,C=CC(C)(C)O[C@@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +465348,C=CC(C)(C)O[C@@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,425.16645,[M+FA]-,15.0,val,C=CC(C)(C)O[C@@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +465349,C=CC(C)(C)O[C@@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,425.16645,[M+FA]-,20.0,val,C=CC(C)(C)O[C@@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +465350,CNC(=O)C1CCC(NC(=O)NC2CCCCC2CO)CC1,346.19029,[M+Cl]-,20.0,val,CNC(=O)C1CCC(NC(=O)NC2CCCCC2CO)CC1 +465351,CNC(=O)C1CCC(NC(=O)NC2CCCCC2CO)CC1,346.19029,[M+Cl]-,20.0,val,CNC(=O)C1CCC(NC(=O)NC2CCCCC2CO)CC1 +465352,CNC(=O)C1CCC(NC(=O)NC2CCCCC2CO)CC1,356.21909,[M+FA]-,20.0,val,CNC(=O)C1CCC(NC(=O)NC2CCCCC2CO)CC1 +465353,CNC(=O)C1CCC(NC(=O)NC2CCCCC2CO)CC1,356.21909,[M+FA]-,20.0,val,CNC(=O)C1CCC(NC(=O)NC2CCCCC2CO)CC1 +465354,CNC(=O)C1CCC(NC(=O)NC2CCCCC2CO)CC1,356.21909,[M+FA]-,60.0,val,CNC(=O)C1CCC(NC(=O)NC2CCCCC2CO)CC1 +465355,CNC(=O)C1CCC(NC(=O)NC2CCCCC2CO)CC1,356.21909,[M+FA]-,30.0,val,CNC(=O)C1CCC(NC(=O)NC2CCCCC2CO)CC1 +465356,CNC(=O)C1CCC(NC(=O)NC2CCCCC2CO)CC1,356.21909,[M+FA]-,20.0,val,CNC(=O)C1CCC(NC(=O)NC2CCCCC2CO)CC1 +465357,CNC(=O)C1CCC(NC(=O)NC2CCCCC2CO)CC1,356.21909,[M+FA]-,60.0,val,CNC(=O)C1CCC(NC(=O)NC2CCCCC2CO)CC1 +465358,CNC(=O)C1CCC(NC(=O)NC2CCCCC2CO)CC1,356.21909,[M+FA]-,30.0,val,CNC(=O)C1CCC(NC(=O)NC2CCCCC2CO)CC1 +465359,CNC(=O)C1CCC(NC(=O)NC2CCCCC2CO)CC1,356.21909,[M+FA]-,20.0,val,CNC(=O)C1CCC(NC(=O)NC2CCCCC2CO)CC1 +465360,CC(C)CC(=O)N1CCC(NC(=O)NC2CCOCC2)CC1,346.19029,[M+Cl]-,20.0,val,CC(C)CC(=O)N1CCC(NC(=O)NC2CCOCC2)CC1 +465361,CC(C)CC(=O)N1CCC(NC(=O)NC2CCOCC2)CC1,356.21909,[M+FA]-,20.0,val,CC(C)CC(=O)N1CCC(NC(=O)NC2CCOCC2)CC1 +465362,CC(C)CC(=O)N1CCC(NC(=O)NC2CCOCC2)CC1,356.21909,[M+FA]-,60.0,val,CC(C)CC(=O)N1CCC(NC(=O)NC2CCOCC2)CC1 +465363,CC(C)CC(=O)N1CCC(NC(=O)NC2CCOCC2)CC1,356.21909,[M+FA]-,15.0,val,CC(C)CC(=O)N1CCC(NC(=O)NC2CCOCC2)CC1 +465364,CC(C)CC(=O)N1CCC(NC(=O)NC2CCOCC2)CC1,356.21909,[M+FA]-,20.0,val,CC(C)CC(=O)N1CCC(NC(=O)NC2CCOCC2)CC1 +465365,CC(C)CC(=O)N1CCC(NC(=O)NC2CCOCC2)CC1,356.21909,[M+FA]-,60.0,val,CC(C)CC(=O)N1CCC(NC(=O)NC2CCOCC2)CC1 +465366,CC(C)CC(=O)N1CCC(NC(=O)NC2CCOCC2)CC1,356.21909,[M+FA]-,15.0,val,CC(C)CC(=O)N1CCC(NC(=O)NC2CCOCC2)CC1 +465367,CC(C)CC(=O)N1CCC(NC(=O)NC2CCOCC2)CC1,356.21909,[M+FA]-,20.0,val,CC(C)CC(=O)N1CCC(NC(=O)NC2CCOCC2)CC1 +465368,CC(C)CC(=O)N1CCC(NC(=O)NC2CCOCC2)CC1,312.22817,[M+H]+,20.0,val,CC(C)CC(=O)N1CCC(NC(=O)NC2CCOCC2)CC1 +465369,CC(C)CC(=O)N1CCC(NC(=O)NC2CCOCC2)CC1,312.22817,[M+H]+,20.0,val,CC(C)CC(=O)N1CCC(NC(=O)NC2CCOCC2)CC1 +465370,CC(C)CC(=O)N1CCC(NC(=O)NC2CCOCC2)CC1,312.22817,[M+H]+,30.0,val,CC(C)CC(=O)N1CCC(NC(=O)NC2CCOCC2)CC1 +465371,CC(C)CC(=O)N1CCC(NC(=O)NC2CCOCC2)CC1,312.22817,[M+H]+,60.0,val,CC(C)CC(=O)N1CCC(NC(=O)NC2CCOCC2)CC1 +465372,CC(C)CC(=O)N1CCC(NC(=O)NC2CCOCC2)CC1,312.22817,[M+H]+,15.0,val,CC(C)CC(=O)N1CCC(NC(=O)NC2CCOCC2)CC1 +465373,CC(C)CC(=O)N1CCC(NC(=O)NC2CCOCC2)CC1,312.22817,[M+H]+,20.0,val,CC(C)CC(=O)N1CCC(NC(=O)NC2CCOCC2)CC1 +465374,CC(C)CC(=O)N1CCC(NC(=O)NC2CCOCC2)CC1,312.22817,[M+H]+,60.0,val,CC(C)CC(=O)N1CCC(NC(=O)NC2CCOCC2)CC1 +465375,CC(C)CC(=O)N1CCC(NC(=O)NC2CCOCC2)CC1,312.22817,[M+H]+,20.0,val,CC(C)CC(=O)N1CCC(NC(=O)NC2CCOCC2)CC1 +465376,CNC(=O)C1CCC(NC(=O)NC2CCCCC2CO)CC1,312.22817,[M+H]+,20.0,val,CNC(=O)C1CCC(NC(=O)NC2CCCCC2CO)CC1 +465377,CNC(=O)C1CCC(NC(=O)NC2CCCCC2CO)CC1,312.22817,[M+H]+,20.0,val,CNC(=O)C1CCC(NC(=O)NC2CCCCC2CO)CC1 +465378,CNC(=O)C1CCC(NC(=O)NC2CCCCC2CO)CC1,312.22817,[M+H]+,60.0,val,CNC(=O)C1CCC(NC(=O)NC2CCCCC2CO)CC1 +465379,CNC(=O)C1CCC(NC(=O)NC2CCCCC2CO)CC1,312.22817,[M+H]+,30.0,val,CNC(=O)C1CCC(NC(=O)NC2CCCCC2CO)CC1 +465380,CNC(=O)C1CCC(NC(=O)NC2CCCCC2CO)CC1,312.22817,[M+H]+,20.0,val,CNC(=O)C1CCC(NC(=O)NC2CCCCC2CO)CC1 +465381,CNC(=O)C1CCC(NC(=O)NC2CCCCC2CO)CC1,312.22817,[M+H]+,60.0,val,CNC(=O)C1CCC(NC(=O)NC2CCCCC2CO)CC1 +465382,CNC(=O)C1CCC(NC(=O)NC2CCCCC2CO)CC1,312.22817,[M+H]+,30.0,val,CNC(=O)C1CCC(NC(=O)NC2CCCCC2CO)CC1 +465383,CNC(=O)C1CCC(NC(=O)NC2CCCCC2CO)CC1,312.22817,[M+H]+,20.0,val,CNC(=O)C1CCC(NC(=O)NC2CCCCC2CO)CC1 +465384,COCC1(O)CCN(C(=O)NC2CCN(C3CC3)CC2)CC1,312.22817,[M+H]+,20.0,val,COCC1(O)CCN(C(=O)NC2CCN(C3CC3)CC2)CC1 +465385,COCC1(O)CCN(C(=O)NC2CCN(C3CC3)CC2)CC1,312.22817,[M+H]+,20.0,val,COCC1(O)CCN(C(=O)NC2CCN(C3CC3)CC2)CC1 +465386,COCC1(O)CCN(C(=O)NC2CCN(C3CC3)CC2)CC1,312.22817,[M+H]+,60.0,val,COCC1(O)CCN(C(=O)NC2CCN(C3CC3)CC2)CC1 +465387,COCC1(O)CCN(C(=O)NC2CCN(C3CC3)CC2)CC1,312.22817,[M+H]+,30.0,val,COCC1(O)CCN(C(=O)NC2CCN(C3CC3)CC2)CC1 +465388,COCC1(O)CCN(C(=O)NC2CCN(C3CC3)CC2)CC1,312.22817,[M+H]+,20.0,val,COCC1(O)CCN(C(=O)NC2CCN(C3CC3)CC2)CC1 +465389,COCC1(O)CCN(C(=O)NC2CCN(C3CC3)CC2)CC1,312.22817,[M+H]+,60.0,val,COCC1(O)CCN(C(=O)NC2CCN(C3CC3)CC2)CC1 +465390,COCC1(O)CCN(C(=O)NC2CCN(C3CC3)CC2)CC1,312.22817,[M+H]+,30.0,val,COCC1(O)CCN(C(=O)NC2CCN(C3CC3)CC2)CC1 +465391,COCC1(O)CCN(C(=O)NC2CCN(C3CC3)CC2)CC1,312.22817,[M+H]+,20.0,val,COCC1(O)CCN(C(=O)NC2CCN(C3CC3)CC2)CC1 +465392,NC(N)=NCCC[C@H](N)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)O,446.20049,[M-H]-,20.0,val,NC(N)=NCCC[C@H](N)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)O +465393,NC(N)=NCCC[C@H](N)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)O,446.20049,[M-H]-,20.0,val,NC(N)=NCCC[C@H](N)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)O +465394,NC(N)=NCCC[C@H](N)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)O,446.20049,[M-H]-,60.0,val,NC(N)=NCCC[C@H](N)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)O +465395,NC(N)=NCCC[C@H](N)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)O,446.20049,[M-H]-,30.0,val,NC(N)=NCCC[C@H](N)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)O +465396,NC(N)=NCCC[C@H](N)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)O,446.20049,[M-H]-,20.0,val,NC(N)=NCCC[C@H](N)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)O +465397,NC(N)=NCCC[C@H](N)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)O,448.21504,[M+H]+,20.0,val,NC(N)=NCCC[C@H](N)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)O +465398,NC(N)=NCCC[C@H](N)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)O,448.21504,[M+H]+,20.0,val,NC(N)=NCCC[C@H](N)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)O +465399,NC(N)=NCCC[C@H](N)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)O,448.21504,[M+H]+,60.0,val,NC(N)=NCCC[C@H](N)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)O +465400,NC(N)=NCCC[C@H](N)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)O,448.21504,[M+H]+,20.0,val,NC(N)=NCCC[C@H](N)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)O +465401,NC(N)=NCCC[C@H](N)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)O,448.21504,[M+H]+,45.0,val,NC(N)=NCCC[C@H](N)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)O +465402,NC(N)=NCCC[C@H](N)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)O,448.21504,[M+H]+,60.0,val,NC(N)=NCCC[C@H](N)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)O +465403,NC(N)=NCCC[C@H](N)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)O,448.21504,[M+H]+,20.0,val,NC(N)=NCCC[C@H](N)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)O +465404,NC(N)=NCCC[C@H](N)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)O,448.21504,[M+H]+,45.0,val,NC(N)=NCCC[C@H](N)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)O +465405,CC1(C)CCC(C)(C)N(C(=O)COC2CCNCC2)C1,283.238,[M+H]+,20.0,val,CC1(C)CCC(C)(C)N(C(=O)COC2CCNCC2)C1 +465406,CC1(C)CCC(C)(C)N(C(=O)COC2CCNCC2)C1,283.238,[M+H]+,20.0,val,CC1(C)CCC(C)(C)N(C(=O)COC2CCNCC2)C1 +465407,CC1(C)CCC(C)(C)N(C(=O)COC2CCNCC2)C1,283.238,[M+H]+,60.0,val,CC1(C)CCC(C)(C)N(C(=O)COC2CCNCC2)C1 +465408,CC1(C)CCC(C)(C)N(C(=O)COC2CCNCC2)C1,283.238,[M+H]+,20.0,val,CC1(C)CCC(C)(C)N(C(=O)COC2CCNCC2)C1 +465409,CC1(C)CCC(C)(C)N(C(=O)COC2CCNCC2)C1,283.238,[M+H]+,45.0,val,CC1(C)CCC(C)(C)N(C(=O)COC2CCNCC2)C1 +465410,CC1(C)CCC(C)(C)N(C(=O)COC2CCNCC2)C1,283.238,[M+H]+,60.0,val,CC1(C)CCC(C)(C)N(C(=O)COC2CCNCC2)C1 +465411,CC1(C)CCC(C)(C)N(C(=O)COC2CCNCC2)C1,283.238,[M+H]+,20.0,val,CC1(C)CCC(C)(C)N(C(=O)COC2CCNCC2)C1 +465412,CC1(C)CCC(C)(C)N(C(=O)COC2CCNCC2)C1,283.238,[M+H]+,45.0,val,CC1(C)CCC(C)(C)N(C(=O)COC2CCNCC2)C1 +465413,CC1(C)CCC[C@]2(C)[C@@H](CCO)[C@](C)(O)CC[C@@H]12,237.2213,[M+H-H2O]+,30.0,val,CC1(C)CCC[C@]2(C)[C@@H](CCO)[C@](C)(O)CC[C@@H]12 +465414,CC1(C)CCC[C@]2(C)[C@@H](CCO)[C@](C)(O)CC[C@@H]12,237.2213,[M+H-H2O]+,30.0,val,CC1(C)CCC[C@]2(C)[C@@H](CCO)[C@](C)(O)CC[C@@H]12 +465415,CC1(C)CCC[C@]2(C)[C@@H](CCO)[C@](C)(O)CC[C@@H]12,237.2213,[M+H-H2O]+,20.0,val,CC1(C)CCC[C@]2(C)[C@@H](CCO)[C@](C)(O)CC[C@@H]12 +465416,CC1(C)CCC[C@]2(C)[C@@H](CCO)[C@](C)(O)CC[C@@H]12,237.2213,[M+H-H2O]+,60.0,val,CC1(C)CCC[C@]2(C)[C@@H](CCO)[C@](C)(O)CC[C@@H]12 +465417,CC1(C)CCC[C@]2(C)[C@@H](CCO)[C@](C)(O)CC[C@@H]12,237.2213,[M+H-H2O]+,30.0,val,CC1(C)CCC[C@]2(C)[C@@H](CCO)[C@](C)(O)CC[C@@H]12 +465418,FC(F)(F)c1nnc2c(Sc3ccccc3)nc3c(cc(Cl)cc3)n12,381.01831,[M+H]+,20.0,val,FC(F)(F)c1nnc2c(Sc3ccccc3)nc3ccc(Cl)cc3n12 +465419,FC(F)(F)c1nnc2c(Sc3ccccc3)nc3c(cc(Cl)cc3)n12,381.01831,[M+H]+,20.0,val,FC(F)(F)c1nnc2c(Sc3ccccc3)nc3ccc(Cl)cc3n12 +465420,FC(F)(F)c1nnc2c(Sc3ccccc3)nc3c(cc(Cl)cc3)n12,381.01831,[M+H]+,60.0,val,FC(F)(F)c1nnc2c(Sc3ccccc3)nc3ccc(Cl)cc3n12 +465421,FC(F)(F)c1nnc2c(Sc3ccccc3)nc3c(cc(Cl)cc3)n12,381.01831,[M+H]+,20.0,val,FC(F)(F)c1nnc2c(Sc3ccccc3)nc3ccc(Cl)cc3n12 +465422,FC(F)(F)c1nnc2c(Sc3ccccc3)nc3c(cc(Cl)cc3)n12,381.01831,[M+H]+,60.0,val,FC(F)(F)c1nnc2c(Sc3ccccc3)nc3ccc(Cl)cc3n12 +465423,FC(F)(F)c1nnc2c(Sc3ccccc3)nc3c(cc(Cl)cc3)n12,381.01831,[M+H]+,20.0,val,FC(F)(F)c1nnc2c(Sc3ccccc3)nc3ccc(Cl)cc3n12 +465424,O=C(Nc1ccc(C(F)(F)F)cc1)c1c2nc(C(F)(F)F)[nH]c2cc(Cl)c1,406.01873,[M-H]-,20.0,val,O=C(Nc1ccc(C(F)(F)F)cc1)c1cc(Cl)cc2[nH]c(C(F)(F)F)nc12 +465425,O=C(Nc1ccc(C(F)(F)F)cc1)c1c2nc(C(F)(F)F)[nH]c2cc(Cl)c1,406.01873,[M-H]-,20.0,val,O=C(Nc1ccc(C(F)(F)F)cc1)c1cc(Cl)cc2[nH]c(C(F)(F)F)nc12 +465426,O=C(Nc1ccc(C(F)(F)F)cc1)c1c2nc(C(F)(F)F)[nH]c2cc(Cl)c1,406.01873,[M-H]-,60.0,val,O=C(Nc1ccc(C(F)(F)F)cc1)c1cc(Cl)cc2[nH]c(C(F)(F)F)nc12 +465427,O=C(Nc1ccc(C(F)(F)F)cc1)c1c2nc(C(F)(F)F)[nH]c2cc(Cl)c1,406.01873,[M-H]-,20.0,val,O=C(Nc1ccc(C(F)(F)F)cc1)c1cc(Cl)cc2[nH]c(C(F)(F)F)nc12 +465428,O=C(Nc1ccc(C(F)(F)F)cc1)c1c2nc(C(F)(F)F)[nH]c2cc(Cl)c1,406.01873,[M-H]-,60.0,val,O=C(Nc1ccc(C(F)(F)F)cc1)c1cc(Cl)cc2[nH]c(C(F)(F)F)nc12 +465429,O=C(Nc1ccc(C(F)(F)F)cc1)c1c2nc(C(F)(F)F)[nH]c2cc(Cl)c1,406.01873,[M-H]-,20.0,val,O=C(Nc1ccc(C(F)(F)F)cc1)c1cc(Cl)cc2[nH]c(C(F)(F)F)nc12 +465430,Fc1ccc(-c2nc(-c3cn(-c4ccc(F)cc4)nn3)no2)cc1,326.08479,[M+H]+,20.0,val,Fc1ccc(-c2nc(-c3cn(-c4ccc(F)cc4)nn3)no2)cc1 +465431,Fc1ccc(-c2nc(-c3cn(-c4ccc(F)cc4)nn3)no2)cc1,326.08479,[M+H]+,20.0,val,Fc1ccc(-c2nc(-c3cn(-c4ccc(F)cc4)nn3)no2)cc1 +465432,Fc1ccc(-c2nc(-c3cn(-c4ccc(F)cc4)nn3)no2)cc1,326.08479,[M+H]+,60.0,val,Fc1ccc(-c2nc(-c3cn(-c4ccc(F)cc4)nn3)no2)cc1 +465433,Fc1ccc(-c2nc(-c3cn(-c4ccc(F)cc4)nn3)no2)cc1,326.08479,[M+H]+,30.0,val,Fc1ccc(-c2nc(-c3cn(-c4ccc(F)cc4)nn3)no2)cc1 +465434,Fc1ccc(-c2nc(-c3cn(-c4ccc(F)cc4)nn3)no2)cc1,326.08479,[M+H]+,20.0,val,Fc1ccc(-c2nc(-c3cn(-c4ccc(F)cc4)nn3)no2)cc1 +465435,Cc1c2c(N)c(C(=O)c3c(F)cc(F)cc3)sc2nc(C(F)(F)F)c1,373.04285,[M+H]+,20.0,val,Cc1cc(C(F)(F)F)nc2sc(C(=O)c3ccc(F)cc3F)c(N)c12 +465436,Cc1c2c(N)c(C(=O)c3c(F)cc(F)cc3)sc2nc(C(F)(F)F)c1,373.04285,[M+H]+,20.0,val,Cc1cc(C(F)(F)F)nc2sc(C(=O)c3ccc(F)cc3F)c(N)c12 +465437,Cc1c2c(N)c(C(=O)c3c(F)cc(F)cc3)sc2nc(C(F)(F)F)c1,373.04285,[M+H]+,60.0,val,Cc1cc(C(F)(F)F)nc2sc(C(=O)c3ccc(F)cc3F)c(N)c12 +465438,Cc1c2c(N)c(C(=O)c3c(F)cc(F)cc3)sc2nc(C(F)(F)F)c1,373.04285,[M+H]+,20.0,val,Cc1cc(C(F)(F)F)nc2sc(C(=O)c3ccc(F)cc3F)c(N)c12 +465439,Cc1c2c(N)c(C(=O)c3c(F)cc(F)cc3)sc2nc(C(F)(F)F)c1,373.04285,[M+H]+,45.0,val,Cc1cc(C(F)(F)F)nc2sc(C(=O)c3ccc(F)cc3F)c(N)c12 +465440,N#Cc1ccc(NC(=O)c2sc(Cl)nc2-c2ccccc2)cc1,338.01603,[M-H]-,20.0,val,N#Cc1ccc(NC(=O)c2sc(Cl)nc2-c2ccccc2)cc1 +465441,N#Cc1ccc(NC(=O)c2sc(Cl)nc2-c2ccccc2)cc1,338.01603,[M-H]-,20.0,val,N#Cc1ccc(NC(=O)c2sc(Cl)nc2-c2ccccc2)cc1 +465442,N#Cc1ccc(NC(=O)c2sc(Cl)nc2-c2ccccc2)cc1,338.01603,[M-H]-,60.0,val,N#Cc1ccc(NC(=O)c2sc(Cl)nc2-c2ccccc2)cc1 +465443,N#Cc1ccc(NC(=O)c2sc(Cl)nc2-c2ccccc2)cc1,338.01603,[M-H]-,30.0,val,N#Cc1ccc(NC(=O)c2sc(Cl)nc2-c2ccccc2)cc1 +465444,N#Cc1ccc(NC(=O)c2sc(Cl)nc2-c2ccccc2)cc1,338.01603,[M-H]-,20.0,val,N#Cc1ccc(NC(=O)c2sc(Cl)nc2-c2ccccc2)cc1 +465445,N#Cc1ccc(NC(=O)c2sc(Cl)nc2-c2ccccc2)cc1,338.01603,[M-H]-,20.0,val,N#Cc1ccc(NC(=O)c2sc(Cl)nc2-c2ccccc2)cc1 +465446,N#Cc1ccc(NC(=O)c2sc(Cl)nc2-c2ccccc2)cc1,338.01603,[M-H]-,30.0,val,N#Cc1ccc(NC(=O)c2sc(Cl)nc2-c2ccccc2)cc1 +465447,N#Cc1ccc(NC(=O)c2sc(Cl)nc2-c2ccccc2)cc1,338.01603,[M-H]-,60.0,val,N#Cc1ccc(NC(=O)c2sc(Cl)nc2-c2ccccc2)cc1 +465448,N#Cc1ccc(/C=N/NC(=O)c2sc3ccccc3c2Cl)cc1,338.01603,[M-H]-,20.0,val,N#Cc1ccc(/C=N/NC(=O)c2sc3ccccc3c2Cl)cc1 +465449,N#Cc1ccc(/C=N/NC(=O)c2sc3ccccc3c2Cl)cc1,338.01603,[M-H]-,20.0,val,N#Cc1ccc(/C=N/NC(=O)c2sc3ccccc3c2Cl)cc1 +465450,N#Cc1ccc(/C=N/NC(=O)c2sc3ccccc3c2Cl)cc1,338.01603,[M-H]-,60.0,val,N#Cc1ccc(/C=N/NC(=O)c2sc3ccccc3c2Cl)cc1 +465451,N#Cc1ccc(/C=N/NC(=O)c2sc3ccccc3c2Cl)cc1,338.01603,[M-H]-,30.0,val,N#Cc1ccc(/C=N/NC(=O)c2sc3ccccc3c2Cl)cc1 +465452,N#Cc1ccc(/C=N/NC(=O)c2sc3ccccc3c2Cl)cc1,338.01603,[M-H]-,20.0,val,N#Cc1ccc(/C=N/NC(=O)c2sc3ccccc3c2Cl)cc1 +465453,N#Cc1ccc(/C=N/NC(=O)c2sc3ccccc3c2Cl)cc1,338.01603,[M-H]-,30.0,val,N#Cc1ccc(/C=N/NC(=O)c2sc3ccccc3c2Cl)cc1 +465454,N#Cc1ccc(/C=N/NC(=O)c2sc3ccccc3c2Cl)cc1,338.01603,[M-H]-,20.0,val,N#Cc1ccc(/C=N/NC(=O)c2sc3ccccc3c2Cl)cc1 +465455,N#Cc1ccc(/C=N/NC(=O)c2sc3ccccc3c2Cl)cc1,338.01603,[M-H]-,60.0,val,N#Cc1ccc(/C=N/NC(=O)c2sc3ccccc3c2Cl)cc1 +465456,O=C(O)Cc1nn(Cc2nc3c(ccc(C(F)(F)F)c3)s2)c(=O)c2cscc12,426.01884,[M+H]+,20.0,val,O=C(O)Cc1nn(Cc2nc3cc(C(F)(F)F)ccc3s2)c(=O)c2cscc12 +465457,O=C(O)Cc1nn(Cc2nc3c(ccc(C(F)(F)F)c3)s2)c(=O)c2cscc12,426.01884,[M+H]+,20.0,val,O=C(O)Cc1nn(Cc2nc3cc(C(F)(F)F)ccc3s2)c(=O)c2cscc12 +465458,O=C(O)Cc1nn(Cc2nc3c(ccc(C(F)(F)F)c3)s2)c(=O)c2cscc12,426.01884,[M+H]+,60.0,val,O=C(O)Cc1nn(Cc2nc3cc(C(F)(F)F)ccc3s2)c(=O)c2cscc12 +465459,O=C(O)Cc1nn(Cc2nc3c(ccc(C(F)(F)F)c3)s2)c(=O)c2cscc12,426.01884,[M+H]+,30.0,val,O=C(O)Cc1nn(Cc2nc3cc(C(F)(F)F)ccc3s2)c(=O)c2cscc12 +465460,O=C(O)Cc1nn(Cc2nc3c(ccc(C(F)(F)F)c3)s2)c(=O)c2cscc12,426.01884,[M+H]+,20.0,val,O=C(O)Cc1nn(Cc2nc3cc(C(F)(F)F)ccc3s2)c(=O)c2cscc12 +465461,Brc1ccc(-c2cn3c(ccc4ccccc43)n2)cc1,323.01784,[M+H]+,20.0,val,Brc1ccc(-c2cn3c(ccc4ccccc43)n2)cc1 +465462,Brc1ccc(-c2cn3c(ccc4ccccc43)n2)cc1,323.01784,[M+H]+,20.0,val,Brc1ccc(-c2cn3c(ccc4ccccc43)n2)cc1 +465463,Brc1ccc(-c2cn3c(ccc4ccccc43)n2)cc1,323.01784,[M+H]+,60.0,val,Brc1ccc(-c2cn3c(ccc4ccccc43)n2)cc1 +465464,Brc1ccc(-c2cn3c(ccc4ccccc43)n2)cc1,323.01784,[M+H]+,20.0,val,Brc1ccc(-c2cn3c(ccc4ccccc43)n2)cc1 +465465,Brc1ccc(-c2cn3c(ccc4ccccc43)n2)cc1,323.01784,[M+H]+,60.0,val,Brc1ccc(-c2cn3c(ccc4ccccc43)n2)cc1 +465466,CS(=O)(=O)c1ccc2nc(NC(=O)c3sc4ccccc4c3Cl)sc2c1,420.95476,[M-H]-,20.0,val,CS(=O)(=O)c1ccc2nc(NC(=O)c3sc4ccccc4c3Cl)sc2c1 +465467,CS(=O)(=O)c1ccc2nc(NC(=O)c3sc4ccccc4c3Cl)sc2c1,420.95476,[M-H]-,20.0,val,CS(=O)(=O)c1ccc2nc(NC(=O)c3sc4ccccc4c3Cl)sc2c1 +465468,CS(=O)(=O)c1ccc2nc(NC(=O)c3sc4ccccc4c3Cl)sc2c1,420.95476,[M-H]-,45.0,val,CS(=O)(=O)c1ccc2nc(NC(=O)c3sc4ccccc4c3Cl)sc2c1 +465469,CS(=O)(=O)c1ccc2nc(NC(=O)c3sc4ccccc4c3Cl)sc2c1,420.95476,[M-H]-,60.0,val,CS(=O)(=O)c1ccc2nc(NC(=O)c3sc4ccccc4c3Cl)sc2c1 +465470,CS(=O)(=O)c1ccc2nc(NC(=O)c3sc4ccccc4c3Cl)sc2c1,420.95476,[M-H]-,20.0,val,CS(=O)(=O)c1ccc2nc(NC(=O)c3sc4ccccc4c3Cl)sc2c1 +465471,COc1ccc(C(=O)c2c[nH]c3cc(F)c(F)cc3c2=O)cc1,314.06342,[M-H]-,20.0,val,COc1ccc(C(=O)c2c[nH]c3cc(F)c(F)cc3c2=O)cc1 +465472,COc1ccc(C(=O)c2c[nH]c3cc(F)c(F)cc3c2=O)cc1,314.06342,[M-H]-,20.0,val,COc1ccc(C(=O)c2c[nH]c3cc(F)c(F)cc3c2=O)cc1 +465473,COc1ccc(C(=O)c2c[nH]c3cc(F)c(F)cc3c2=O)cc1,314.06342,[M-H]-,60.0,val,COc1ccc(C(=O)c2c[nH]c3cc(F)c(F)cc3c2=O)cc1 +465474,COc1ccc(C(=O)c2c[nH]c3cc(F)c(F)cc3c2=O)cc1,314.06342,[M-H]-,20.0,val,COc1ccc(C(=O)c2c[nH]c3cc(F)c(F)cc3c2=O)cc1 +465475,COc1ccc(C(=O)c2c[nH]c3cc(F)c(F)cc3c2=O)cc1,314.06342,[M-H]-,45.0,val,COc1ccc(C(=O)c2c[nH]c3cc(F)c(F)cc3c2=O)cc1 +465476,COc1ccc(C(=O)c2c[nH]c3cc(F)c(F)cc3c2=O)cc1,314.06342,[M-H]-,60.0,val,COc1ccc(C(=O)c2c[nH]c3cc(F)c(F)cc3c2=O)cc1 +465477,COc1ccc(C(=O)c2c[nH]c3cc(F)c(F)cc3c2=O)cc1,314.06342,[M-H]-,20.0,val,COc1ccc(C(=O)c2c[nH]c3cc(F)c(F)cc3c2=O)cc1 +465478,COc1ccc(C(=O)c2c[nH]c3cc(F)c(F)cc3c2=O)cc1,314.06342,[M-H]-,45.0,val,COc1ccc(C(=O)c2c[nH]c3cc(F)c(F)cc3c2=O)cc1 +465479,COc1ccc(C(=O)c2c[nH]c3cc(F)c(F)cc3c2=O)cc1,316.07798,[M+H]+,20.0,val,COc1ccc(C(=O)c2c[nH]c3cc(F)c(F)cc3c2=O)cc1 +465480,COc1ccc(C(=O)c2c[nH]c3cc(F)c(F)cc3c2=O)cc1,316.07798,[M+H]+,20.0,val,COc1ccc(C(=O)c2c[nH]c3cc(F)c(F)cc3c2=O)cc1 +465481,COc1ccc(C(=O)c2c[nH]c3cc(F)c(F)cc3c2=O)cc1,316.07798,[M+H]+,60.0,val,COc1ccc(C(=O)c2c[nH]c3cc(F)c(F)cc3c2=O)cc1 +465482,COc1ccc(C(=O)c2c[nH]c3cc(F)c(F)cc3c2=O)cc1,316.07798,[M+H]+,30.0,val,COc1ccc(C(=O)c2c[nH]c3cc(F)c(F)cc3c2=O)cc1 +465483,COc1ccc(C(=O)c2c[nH]c3cc(F)c(F)cc3c2=O)cc1,316.07798,[M+H]+,20.0,val,COc1ccc(C(=O)c2c[nH]c3cc(F)c(F)cc3c2=O)cc1 +465484,COc1ccc(C(=O)c2c[nH]c3cc(F)c(F)cc3c2=O)cc1,314.06342,[M-H]-,20.0,val,COc1ccc(C(=O)c2c[nH]c3cc(F)c(F)cc3c2=O)cc1 +465485,COc1ccc(C(=O)c2c[nH]c3cc(F)c(F)cc3c2=O)cc1,314.06342,[M-H]-,20.0,val,COc1ccc(C(=O)c2c[nH]c3cc(F)c(F)cc3c2=O)cc1 +465486,COc1ccc(C(=O)c2c[nH]c3cc(F)c(F)cc3c2=O)cc1,314.06342,[M-H]-,45.0,val,COc1ccc(C(=O)c2c[nH]c3cc(F)c(F)cc3c2=O)cc1 +465487,COc1ccc(C(=O)c2c[nH]c3cc(F)c(F)cc3c2=O)cc1,314.06342,[M-H]-,60.0,val,COc1ccc(C(=O)c2c[nH]c3cc(F)c(F)cc3c2=O)cc1 +465488,COc1ccc(C(=O)c2c[nH]c3cc(F)c(F)cc3c2=O)cc1,314.06342,[M-H]-,20.0,val,COc1ccc(C(=O)c2c[nH]c3cc(F)c(F)cc3c2=O)cc1 +465489,COc1ccc(C(=O)c2c[nH]c3cc(F)c(F)cc3c2=O)cc1,314.06342,[M-H]-,60.0,val,COc1ccc(C(=O)c2c[nH]c3cc(F)c(F)cc3c2=O)cc1 +465490,COc1ccc(C(=O)c2c[nH]c3cc(F)c(F)cc3c2=O)cc1,314.06342,[M-H]-,45.0,val,COc1ccc(C(=O)c2c[nH]c3cc(F)c(F)cc3c2=O)cc1 +465491,COc1ccc(C(=O)c2c[nH]c3cc(F)c(F)cc3c2=O)cc1,314.06342,[M-H]-,20.0,val,COc1ccc(C(=O)c2c[nH]c3cc(F)c(F)cc3c2=O)cc1 +465492,COc1ccc(C(=O)c2c[nH]c3cc(F)c(F)cc3c2=O)cc1,316.07798,[M+H]+,20.0,val,COc1ccc(C(=O)c2c[nH]c3cc(F)c(F)cc3c2=O)cc1 +465493,COc1ccc(C(=O)c2c[nH]c3cc(F)c(F)cc3c2=O)cc1,316.07798,[M+H]+,60.0,val,COc1ccc(C(=O)c2c[nH]c3cc(F)c(F)cc3c2=O)cc1 +465494,COc1ccc(C(=O)c2c[nH]c3cc(F)c(F)cc3c2=O)cc1,316.07798,[M+H]+,20.0,val,COc1ccc(C(=O)c2c[nH]c3cc(F)c(F)cc3c2=O)cc1 +465495,O=c1c2cc(-c3ccccc3)sc2ncn1N=Cc1ccco1,322.06447,[M+H]+,20.0,val,O=c1c2cc(-c3ccccc3)sc2ncn1N=Cc1ccco1 +465496,O=c1c2cc(-c3ccccc3)sc2ncn1N=Cc1ccco1,322.06447,[M+H]+,20.0,val,O=c1c2cc(-c3ccccc3)sc2ncn1N=Cc1ccco1 +465497,O=c1c2cc(-c3ccccc3)sc2ncn1N=Cc1ccco1,322.06447,[M+H]+,60.0,val,O=c1c2cc(-c3ccccc3)sc2ncn1N=Cc1ccco1 +465498,O=c1c2cc(-c3ccccc3)sc2ncn1N=Cc1ccco1,322.06447,[M+H]+,30.0,val,O=c1c2cc(-c3ccccc3)sc2ncn1N=Cc1ccco1 +465499,O=c1c2cc(-c3ccccc3)sc2ncn1N=Cc1ccco1,322.06447,[M+H]+,20.0,val,O=c1c2cc(-c3ccccc3)sc2ncn1N=Cc1ccco1 +465500,O=c1c2cc(-c3ccccc3)sc2ncn1N=Cc1ccco1,322.06447,[M+H]+,30.0,val,O=c1c2cc(-c3ccccc3)sc2ncn1N=Cc1ccco1 +465501,O=c1c2cc(-c3ccccc3)sc2ncn1N=Cc1ccco1,322.06447,[M+H]+,20.0,val,O=c1c2cc(-c3ccccc3)sc2ncn1N=Cc1ccco1 +465502,O=c1c2cc(-c3ccccc3)sc2ncn1N=Cc1ccco1,322.06447,[M+H]+,60.0,val,O=c1c2cc(-c3ccccc3)sc2ncn1N=Cc1ccco1 +465503,COc1cccc2c1cc1c3c(cc4c(c32)OCO4)C(=O)N1,294.07608,[M+H]+,20.0,val,COc1cccc2c1cc1c3c(cc4c(c32)OCO4)C(=O)N1 +465504,COc1cccc2c1cc1c3c(cc4c(c32)OCO4)C(=O)N1,294.07608,[M+H]+,20.0,val,COc1cccc2c1cc1c3c(cc4c(c32)OCO4)C(=O)N1 +465505,COc1cccc2c1cc1c3c(cc4c(c32)OCO4)C(=O)N1,294.07608,[M+H]+,60.0,val,COc1cccc2c1cc1c3c(cc4c(c32)OCO4)C(=O)N1 +465506,COc1cccc2c1cc1c3c(cc4c(c32)OCO4)C(=O)N1,294.07608,[M+H]+,20.0,val,COc1cccc2c1cc1c3c(cc4c(c32)OCO4)C(=O)N1 +465507,COc1cccc2c1cc1c3c(cc4c(c32)OCO4)C(=O)N1,294.07608,[M+H]+,20.0,val,COc1cccc2c1cc1c3c(cc4c(c32)OCO4)C(=O)N1 +465508,COc1cccc2c1cc1c3c(cc4c(c32)OCO4)C(=O)N1,294.07608,[M+H]+,60.0,val,COc1cccc2c1cc1c3c(cc4c(c32)OCO4)C(=O)N1 +465509,O=C(OCc1cc(-c2ccco2)on1)c1cc2ccccc2o1,310.071,[M+H]+,20.0,val,O=C(OCc1cc(-c2ccco2)on1)c1cc2ccccc2o1 +465510,O=C(OCc1cc(-c2ccco2)on1)c1cc2ccccc2o1,310.071,[M+H]+,20.0,val,O=C(OCc1cc(-c2ccco2)on1)c1cc2ccccc2o1 +465511,O=C(OCc1cc(-c2ccco2)on1)c1cc2ccccc2o1,310.071,[M+H]+,60.0,val,O=C(OCc1cc(-c2ccco2)on1)c1cc2ccccc2o1 +465512,O=C(OCc1cc(-c2ccco2)on1)c1cc2ccccc2o1,310.071,[M+H]+,15.0,val,O=C(OCc1cc(-c2ccco2)on1)c1cc2ccccc2o1 +465513,O=C(OCc1cc(-c2ccco2)on1)c1cc2ccccc2o1,310.071,[M+H]+,20.0,val,O=C(OCc1cc(-c2ccco2)on1)c1cc2ccccc2o1 +465514,COc1cc(O)cc2c1cc([N+](=O)[O-])c1c(C(=O)O)cc3c(c12)OCO3,356.04119,[M-H]-,20.0,val,COc1cc(O)cc2c1cc([N+](=O)[O-])c1c(C(=O)O)cc3c(c12)OCO3 +465515,COc1cc(O)cc2c1cc([N+](=O)[O-])c1c(C(=O)O)cc3c(c12)OCO3,356.04119,[M-H]-,20.0,val,COc1cc(O)cc2c1cc([N+](=O)[O-])c1c(C(=O)O)cc3c(c12)OCO3 +465516,COc1cc(O)cc2c1cc([N+](=O)[O-])c1c(C(=O)O)cc3c(c12)OCO3,356.04119,[M-H]-,60.0,val,COc1cc(O)cc2c1cc([N+](=O)[O-])c1c(C(=O)O)cc3c(c12)OCO3 +465517,COc1cc(O)cc2c1cc([N+](=O)[O-])c1c(C(=O)O)cc3c(c12)OCO3,356.04119,[M-H]-,15.0,val,COc1cc(O)cc2c1cc([N+](=O)[O-])c1c(C(=O)O)cc3c(c12)OCO3 +465518,COc1cc(O)cc2c1cc([N+](=O)[O-])c1c(C(=O)O)cc3c(c12)OCO3,356.04119,[M-H]-,20.0,val,COc1cc(O)cc2c1cc([N+](=O)[O-])c1c(C(=O)O)cc3c(c12)OCO3 +465519,COc1cc(O)cc2c1cc([N+](=O)[O-])c1c(C(=O)O)cc3c(c12)OCO3,340.04518,[M+H-H2O]+,20.0,val,COc1cc(O)cc2c1cc([N+](=O)[O-])c1c(C(=O)O)cc3c(c12)OCO3 +465520,COc1cc(O)cc2c1cc([N+](=O)[O-])c1c(C(=O)O)cc3c(c12)OCO3,340.04518,[M+H-H2O]+,20.0,val,COc1cc(O)cc2c1cc([N+](=O)[O-])c1c(C(=O)O)cc3c(c12)OCO3 +465521,COc1cc(O)cc2c1cc([N+](=O)[O-])c1c(C(=O)O)cc3c(c12)OCO3,340.04518,[M+H-H2O]+,60.0,val,COc1cc(O)cc2c1cc([N+](=O)[O-])c1c(C(=O)O)cc3c(c12)OCO3 +465522,COc1cc(O)cc2c1cc([N+](=O)[O-])c1c(C(=O)O)cc3c(c12)OCO3,340.04518,[M+H-H2O]+,30.0,val,COc1cc(O)cc2c1cc([N+](=O)[O-])c1c(C(=O)O)cc3c(c12)OCO3 +465523,COc1cc(O)cc2c1cc([N+](=O)[O-])c1c(C(=O)O)cc3c(c12)OCO3,340.04518,[M+H-H2O]+,20.0,val,COc1cc(O)cc2c1cc([N+](=O)[O-])c1c(C(=O)O)cc3c(c12)OCO3 +465524,O=C1CC2Sc3ccccc3N=C2N1Cc1c(Cl)cccc1Cl,363.01201,[M+H]+,45.0,val,O=C1CC2Sc3ccccc3N=C2N1Cc1c(Cl)cccc1Cl +465525,O=C1CC2Sc3ccccc3N=C2N1Cc1c(Cl)cccc1Cl,363.01201,[M+H]+,45.0,val,O=C1CC2Sc3ccccc3N=C2N1Cc1c(Cl)cccc1Cl +465526,O=C1CC2Sc3ccccc3N=C2N1Cc1c(Cl)cccc1Cl,363.01201,[M+H]+,20.0,val,O=C1CC2Sc3ccccc3N=C2N1Cc1c(Cl)cccc1Cl +465527,O=C1CC2Sc3ccccc3N=C2N1Cc1c(Cl)cccc1Cl,363.01201,[M+H]+,60.0,val,O=C1CC2Sc3ccccc3N=C2N1Cc1c(Cl)cccc1Cl +465528,O=C1CC2Sc3ccccc3N=C2N1Cc1c(Cl)cccc1Cl,363.01201,[M+H]+,45.0,val,O=C1CC2Sc3ccccc3N=C2N1Cc1c(Cl)cccc1Cl +465529,O=C1CC2Sc3ccccc3N=C2N1Cc1c(Cl)cccc1Cl,363.01201,[M+H]+,20.0,val,O=C1CC2Sc3ccccc3N=C2N1Cc1c(Cl)cccc1Cl +465530,O=C1CC2Sc3ccccc3N=C2N1Cc1c(Cl)cccc1Cl,363.01201,[M+H]+,20.0,val,O=C1CC2Sc3ccccc3N=C2N1Cc1c(Cl)cccc1Cl +465531,O=C1CC2Sc3ccccc3N=C2N1Cc1c(Cl)cccc1Cl,363.01201,[M+H]+,45.0,val,O=C1CC2Sc3ccccc3N=C2N1Cc1c(Cl)cccc1Cl +465532,O=C1CC2Sc3ccccc3N=C2N1Cc1c(Cl)cccc1Cl,363.01201,[M+H]+,60.0,val,O=C1CC2Sc3ccccc3N=C2N1Cc1c(Cl)cccc1Cl +465533,O=C1CC2Sc3ccccc3N=C2N1Cc1c(Cl)cccc1Cl,363.01201,[M+H]+,20.0,val,O=C1CC2Sc3ccccc3N=C2N1Cc1c(Cl)cccc1Cl +465534,O=C1CC2Sc3ccccc3N=C2N1Cc1c(Cl)cccc1Cl,363.01201,[M+H]+,60.0,val,O=C1CC2Sc3ccccc3N=C2N1Cc1c(Cl)cccc1Cl +465535,O=C1CC2Sc3ccccc3N=C2N1Cc1c(Cl)cccc1Cl,363.01201,[M+H]+,45.0,val,O=C1CC2Sc3ccccc3N=C2N1Cc1c(Cl)cccc1Cl +465536,O=C1CC2Sc3ccccc3N=C2N1Cc1c(Cl)cccc1Cl,363.01201,[M+H]+,20.0,val,O=C1CC2Sc3ccccc3N=C2N1Cc1c(Cl)cccc1Cl +465537,N#Cc1c(N)[nH]c2c1ccc(/C=C/c1cc(F)ccc1)c2,276.09425,[M-H]-,20.0,val,N#Cc1c(N)[nH]c2cc(/C=C/c3cccc(F)c3)ccc12 +465538,N#Cc1c(N)[nH]c2c1ccc(/C=C/c1cc(F)ccc1)c2,276.09425,[M-H]-,60.0,val,N#Cc1c(N)[nH]c2cc(/C=C/c3cccc(F)c3)ccc12 +465539,N#Cc1c(N)[nH]c2c1ccc(/C=C/c1cc(F)ccc1)c2,276.09425,[M-H]-,20.0,val,N#Cc1c(N)[nH]c2cc(/C=C/c3cccc(F)c3)ccc12 +465540,N#Cc1c(N)[nH]c2c1ccc(/C=C/c1cc(F)ccc1)c2,276.09425,[M-H]-,45.0,val,N#Cc1c(N)[nH]c2cc(/C=C/c3cccc(F)c3)ccc12 +465541,N#Cc1c(N)[nH]c2c1ccc(/C=C/c1cc(F)ccc1)c2,276.09425,[M-H]-,60.0,val,N#Cc1c(N)[nH]c2cc(/C=C/c3cccc(F)c3)ccc12 +465542,N#Cc1c(N)[nH]c2c1ccc(/C=C/c1cc(F)ccc1)c2,276.09425,[M-H]-,20.0,val,N#Cc1c(N)[nH]c2cc(/C=C/c3cccc(F)c3)ccc12 +465543,N#Cc1c(N)[nH]c2c1ccc(/C=C/c1cc(F)ccc1)c2,276.09425,[M-H]-,45.0,val,N#Cc1c(N)[nH]c2cc(/C=C/c3cccc(F)c3)ccc12 +465544,N#Cc1c(N)[nH]c2c1ccc(/C=C/c1cc(F)ccc1)c2,312.07093,[M+Cl]-,20.0,val,N#Cc1c(N)[nH]c2cc(/C=C/c3cccc(F)c3)ccc12 +465545,N#Cc1c(N)[nH]c2c1ccc(/C=C/c1cc(F)ccc1)c2,312.07093,[M+Cl]-,20.0,val,N#Cc1c(N)[nH]c2cc(/C=C/c3cccc(F)c3)ccc12 +465546,N#Cc1c(N)[nH]c2c1ccc(/C=C/c1cc(F)ccc1)c2,312.07093,[M+Cl]-,15.0,val,N#Cc1c(N)[nH]c2cc(/C=C/c3cccc(F)c3)ccc12 +465547,N#Cc1c(N)[nH]c2c1ccc(/C=C/c1cc(F)ccc1)c2,312.07093,[M+Cl]-,20.0,val,N#Cc1c(N)[nH]c2cc(/C=C/c3cccc(F)c3)ccc12 +465548,N#Cc1c(N)[nH]c2c1ccc(/C=C/c1cc(F)ccc1)c2,277.10153,[M]+,20.0,val,N#Cc1c(N)[nH]c2cc(/C=C/c3cccc(F)c3)ccc12 +465549,N#Cc1c(N)[nH]c2c1ccc(/C=C/c1cc(F)ccc1)c2,277.10153,[M]+,20.0,val,N#Cc1c(N)[nH]c2cc(/C=C/c3cccc(F)c3)ccc12 +465550,N#Cc1c(N)[nH]c2c1ccc(/C=C/c1cc(F)ccc1)c2,277.10153,[M]+,60.0,val,N#Cc1c(N)[nH]c2cc(/C=C/c3cccc(F)c3)ccc12 +465551,N#Cc1c(N)[nH]c2c1ccc(/C=C/c1cc(F)ccc1)c2,277.10153,[M]+,20.0,val,N#Cc1c(N)[nH]c2cc(/C=C/c3cccc(F)c3)ccc12 +465552,N#Cc1c(N)[nH]c2c1ccc(/C=C/c1cc(F)ccc1)c2,277.10153,[M]+,60.0,val,N#Cc1c(N)[nH]c2cc(/C=C/c3cccc(F)c3)ccc12 +465553,CS(=O)(=O)c1ccc(Oc2cc(F)cc(C#N)c2)c2c1C(=O)CC2,344.03983,[M-H]-,20.0,val,CS(=O)(=O)c1ccc(Oc2cc(F)cc(C#N)c2)c2c1C(=O)CC2 +465554,CS(=O)(=O)c1ccc(Oc2cc(F)cc(C#N)c2)c2c1C(=O)CC2,344.03983,[M-H]-,20.0,val,CS(=O)(=O)c1ccc(Oc2cc(F)cc(C#N)c2)c2c1C(=O)CC2 +465555,CS(=O)(=O)c1ccc(Oc2cc(F)cc(C#N)c2)c2c1C(=O)CC2,344.03983,[M-H]-,45.0,val,CS(=O)(=O)c1ccc(Oc2cc(F)cc(C#N)c2)c2c1C(=O)CC2 +465556,CS(=O)(=O)c1ccc(Oc2cc(F)cc(C#N)c2)c2c1C(=O)CC2,344.03983,[M-H]-,60.0,val,CS(=O)(=O)c1ccc(Oc2cc(F)cc(C#N)c2)c2c1C(=O)CC2 +465557,CS(=O)(=O)c1ccc(Oc2cc(F)cc(C#N)c2)c2c1C(=O)CC2,344.03983,[M-H]-,20.0,val,CS(=O)(=O)c1ccc(Oc2cc(F)cc(C#N)c2)c2c1C(=O)CC2 +465558,CS(=O)(=O)c1ccc(Oc2cc(F)cc(C#N)c2)c2c1C(=O)CC2,344.03983,[M-H]-,45.0,val,CS(=O)(=O)c1ccc(Oc2cc(F)cc(C#N)c2)c2c1C(=O)CC2 +465559,CS(=O)(=O)c1ccc(Oc2cc(F)cc(C#N)c2)c2c1C(=O)CC2,344.03983,[M-H]-,60.0,val,CS(=O)(=O)c1ccc(Oc2cc(F)cc(C#N)c2)c2c1C(=O)CC2 +465560,CS(=O)(=O)c1ccc(Oc2cc(F)cc(C#N)c2)c2c1C(=O)CC2,344.03983,[M-H]-,20.0,val,CS(=O)(=O)c1ccc(Oc2cc(F)cc(C#N)c2)c2c1C(=O)CC2 +465561,Cc1cc(=O)n(Cc2ccc(Cl)cc2Cl)c2ccccc12,318.04469,[M+H]+,20.0,val,Cc1cc(=O)n(Cc2ccc(Cl)cc2Cl)c2ccccc12 +465562,Cc1cc(=O)n(Cc2ccc(Cl)cc2Cl)c2ccccc12,318.04469,[M+H]+,20.0,val,Cc1cc(=O)n(Cc2ccc(Cl)cc2Cl)c2ccccc12 +465563,Cc1cc(=O)n(Cc2ccc(Cl)cc2Cl)c2ccccc12,318.04469,[M+H]+,60.0,val,Cc1cc(=O)n(Cc2ccc(Cl)cc2Cl)c2ccccc12 +465564,Cc1cc(=O)n(Cc2ccc(Cl)cc2Cl)c2ccccc12,318.04469,[M+H]+,30.0,val,Cc1cc(=O)n(Cc2ccc(Cl)cc2Cl)c2ccccc12 +465565,Cc1cc(=O)n(Cc2ccc(Cl)cc2Cl)c2ccccc12,318.04469,[M+H]+,20.0,val,Cc1cc(=O)n(Cc2ccc(Cl)cc2Cl)c2ccccc12 +465566,OC(Cc1ccc2ccccc2n1)c1ccc(Cl)c(Cl)c1,300.03413,[M+H-H2O]+,20.0,val,OC(Cc1ccc2ccccc2n1)c1ccc(Cl)c(Cl)c1 +465567,OC(Cc1ccc2ccccc2n1)c1ccc(Cl)c(Cl)c1,300.03413,[M+H-H2O]+,20.0,val,OC(Cc1ccc2ccccc2n1)c1ccc(Cl)c(Cl)c1 +465568,OC(Cc1ccc2ccccc2n1)c1ccc(Cl)c(Cl)c1,300.03413,[M+H-H2O]+,60.0,val,OC(Cc1ccc2ccccc2n1)c1ccc(Cl)c(Cl)c1 +465569,OC(Cc1ccc2ccccc2n1)c1ccc(Cl)c(Cl)c1,300.03413,[M+H-H2O]+,20.0,val,OC(Cc1ccc2ccccc2n1)c1ccc(Cl)c(Cl)c1 +465570,OC(Cc1ccc2ccccc2n1)c1ccc(Cl)c(Cl)c1,300.03413,[M+H-H2O]+,60.0,val,OC(Cc1ccc2ccccc2n1)c1ccc(Cl)c(Cl)c1 +465571,OC(Cc1ccc2ccccc2n1)c1ccc(Cl)c(Cl)c1,318.04469,[M+H]+,20.0,val,OC(Cc1ccc2ccccc2n1)c1ccc(Cl)c(Cl)c1 +465572,OC(Cc1ccc2ccccc2n1)c1ccc(Cl)c(Cl)c1,318.04469,[M+H]+,20.0,val,OC(Cc1ccc2ccccc2n1)c1ccc(Cl)c(Cl)c1 +465573,OC(Cc1ccc2ccccc2n1)c1ccc(Cl)c(Cl)c1,318.04469,[M+H]+,60.0,val,OC(Cc1ccc2ccccc2n1)c1ccc(Cl)c(Cl)c1 +465574,OC(Cc1ccc2ccccc2n1)c1ccc(Cl)c(Cl)c1,318.04469,[M+H]+,15.0,val,OC(Cc1ccc2ccccc2n1)c1ccc(Cl)c(Cl)c1 +465575,OC(Cc1ccc2ccccc2n1)c1ccc(Cl)c(Cl)c1,318.04469,[M+H]+,20.0,val,OC(Cc1ccc2ccccc2n1)c1ccc(Cl)c(Cl)c1 +465576,COC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1c(Cl)cccc1Cl,398.01927,[M+H]+,20.0,val,COC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1c(Cl)cccc1Cl +465577,COC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1c(Cl)cccc1Cl,398.01927,[M+H]+,20.0,val,COC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1c(Cl)cccc1Cl +465578,COC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1c(Cl)cccc1Cl,398.01927,[M+H]+,60.0,val,COC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1c(Cl)cccc1Cl +465579,COC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1c(Cl)cccc1Cl,398.01927,[M+H]+,30.0,val,COC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1c(Cl)cccc1Cl +465580,COC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1c(Cl)cccc1Cl,398.01927,[M+H]+,20.0,val,COC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1c(Cl)cccc1Cl +465581,COC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1c(Cl)cccc1Cl,398.01927,[M+H]+,60.0,val,COC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1c(Cl)cccc1Cl +465582,COC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1c(Cl)cccc1Cl,398.01927,[M+H]+,30.0,val,COC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1c(Cl)cccc1Cl +465583,COC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1c(Cl)cccc1Cl,398.01927,[M+H]+,20.0,val,COC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1c(Cl)cccc1Cl +465584,COC(=O)c1c(S(=O)(=O)Nc2cc(Cl)c(C)cc2)c2c(F)cccc2s1,411.98858,[M-H]-,20.0,val,COC(=O)c1sc2cccc(F)c2c1S(=O)(=O)Nc1ccc(C)c(Cl)c1 +465585,COC(=O)c1c(S(=O)(=O)Nc2cc(Cl)c(C)cc2)c2c(F)cccc2s1,411.98858,[M-H]-,20.0,val,COC(=O)c1sc2cccc(F)c2c1S(=O)(=O)Nc1ccc(C)c(Cl)c1 +465586,COC(=O)c1c(S(=O)(=O)Nc2cc(Cl)c(C)cc2)c2c(F)cccc2s1,411.98858,[M-H]-,60.0,val,COC(=O)c1sc2cccc(F)c2c1S(=O)(=O)Nc1ccc(C)c(Cl)c1 +465587,COC(=O)c1c(S(=O)(=O)Nc2cc(Cl)c(C)cc2)c2c(F)cccc2s1,411.98858,[M-H]-,30.0,val,COC(=O)c1sc2cccc(F)c2c1S(=O)(=O)Nc1ccc(C)c(Cl)c1 +465588,COC(=O)c1c(S(=O)(=O)Nc2cc(Cl)c(C)cc2)c2c(F)cccc2s1,411.98858,[M-H]-,20.0,val,COC(=O)c1sc2cccc(F)c2c1S(=O)(=O)Nc1ccc(C)c(Cl)c1 +465589,COC(=O)c1c(S(=O)(=O)Nc2cc(Cl)c(C)cc2)c2c(F)cccc2s1,411.98858,[M-H]-,60.0,val,COC(=O)c1sc2cccc(F)c2c1S(=O)(=O)Nc1ccc(C)c(Cl)c1 +465590,COC(=O)c1c(S(=O)(=O)Nc2cc(Cl)c(C)cc2)c2c(F)cccc2s1,411.98858,[M-H]-,30.0,val,COC(=O)c1sc2cccc(F)c2c1S(=O)(=O)Nc1ccc(C)c(Cl)c1 +465591,COC(=O)c1c(S(=O)(=O)Nc2cc(Cl)c(C)cc2)c2c(F)cccc2s1,411.98858,[M-H]-,20.0,val,COC(=O)c1sc2cccc(F)c2c1S(=O)(=O)Nc1ccc(C)c(Cl)c1 +465592,Cc1nn(-c2ccccc2)c(NC(=O)c2c(Cl)ccc([N+](=O)[O-])c2)c1,355.06034,[M-H]-,20.0,val,Cc1cc(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)n(-c2ccccc2)n1 +465593,Cc1nn(-c2ccccc2)c(NC(=O)c2c(Cl)ccc([N+](=O)[O-])c2)c1,355.06034,[M-H]-,20.0,val,Cc1cc(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)n(-c2ccccc2)n1 +465594,Cc1nn(-c2ccccc2)c(NC(=O)c2c(Cl)ccc([N+](=O)[O-])c2)c1,355.06034,[M-H]-,60.0,val,Cc1cc(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)n(-c2ccccc2)n1 +465595,Cc1nn(-c2ccccc2)c(NC(=O)c2c(Cl)ccc([N+](=O)[O-])c2)c1,355.06034,[M-H]-,30.0,val,Cc1cc(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)n(-c2ccccc2)n1 +465596,Cc1nn(-c2ccccc2)c(NC(=O)c2c(Cl)ccc([N+](=O)[O-])c2)c1,355.06034,[M-H]-,20.0,val,Cc1cc(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)n(-c2ccccc2)n1 +465597,Cc1nn(-c2ccccc2)c(NC(=O)c2c(Cl)ccc([N+](=O)[O-])c2)c1,355.06034,[M-H]-,60.0,val,Cc1cc(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)n(-c2ccccc2)n1 +465598,Cc1nn(-c2ccccc2)c(NC(=O)c2c(Cl)ccc([N+](=O)[O-])c2)c1,355.06034,[M-H]-,30.0,val,Cc1cc(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)n(-c2ccccc2)n1 +465599,Cc1nn(-c2ccccc2)c(NC(=O)c2c(Cl)ccc([N+](=O)[O-])c2)c1,355.06034,[M-H]-,20.0,val,Cc1cc(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)n(-c2ccccc2)n1 +465600,Cc1nn(-c2ccccc2)c(NC(=O)c2c(Cl)ccc([N+](=O)[O-])c2)c1,357.07489,[M+H]+,20.0,val,Cc1cc(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)n(-c2ccccc2)n1 +465601,Cc1nn(-c2ccccc2)c(NC(=O)c2c(Cl)ccc([N+](=O)[O-])c2)c1,357.07489,[M+H]+,20.0,val,Cc1cc(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)n(-c2ccccc2)n1 +465602,Cc1nn(-c2ccccc2)c(NC(=O)c2c(Cl)ccc([N+](=O)[O-])c2)c1,357.07489,[M+H]+,60.0,val,Cc1cc(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)n(-c2ccccc2)n1 +465603,Cc1nn(-c2ccccc2)c(NC(=O)c2c(Cl)ccc([N+](=O)[O-])c2)c1,357.07489,[M+H]+,20.0,val,Cc1cc(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)n(-c2ccccc2)n1 +465604,Cc1nn(-c2ccccc2)c(NC(=O)c2c(Cl)ccc([N+](=O)[O-])c2)c1,357.07489,[M+H]+,45.0,val,Cc1cc(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)n(-c2ccccc2)n1 +465605,Cc1nn(-c2ccccc2)c(NC(=O)c2c(Cl)ccc([N+](=O)[O-])c2)c1,357.07489,[M+H]+,60.0,val,Cc1cc(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)n(-c2ccccc2)n1 +465606,Cc1nn(-c2ccccc2)c(NC(=O)c2c(Cl)ccc([N+](=O)[O-])c2)c1,357.07489,[M+H]+,20.0,val,Cc1cc(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)n(-c2ccccc2)n1 +465607,Cc1nn(-c2ccccc2)c(NC(=O)c2c(Cl)ccc([N+](=O)[O-])c2)c1,357.07489,[M+H]+,45.0,val,Cc1cc(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)n(-c2ccccc2)n1 +465608,Fc1c(Oc2cnccc2)ccc(CNc2c3cn[nH]c3ncn2)c1,335.10621,[M-H]-,20.0,val,Fc1cc(CNc2ncnc3[nH]ncc23)ccc1Oc1cccnc1 +465609,Fc1c(Oc2cnccc2)ccc(CNc2c3cn[nH]c3ncn2)c1,335.10621,[M-H]-,20.0,val,Fc1cc(CNc2ncnc3[nH]ncc23)ccc1Oc1cccnc1 +465610,Fc1c(Oc2cnccc2)ccc(CNc2c3cn[nH]c3ncn2)c1,335.10621,[M-H]-,60.0,val,Fc1cc(CNc2ncnc3[nH]ncc23)ccc1Oc1cccnc1 +465611,Fc1c(Oc2cnccc2)ccc(CNc2c3cn[nH]c3ncn2)c1,335.10621,[M-H]-,20.0,val,Fc1cc(CNc2ncnc3[nH]ncc23)ccc1Oc1cccnc1 +465612,Fc1c(Oc2cnccc2)ccc(CNc2c3cn[nH]c3ncn2)c1,335.10621,[M-H]-,45.0,val,Fc1cc(CNc2ncnc3[nH]ncc23)ccc1Oc1cccnc1 +465613,Fc1c(Oc2cnccc2)ccc(CNc2c3cn[nH]c3ncn2)c1,381.11169,[M+FA]-,30.0,val,Fc1cc(CNc2ncnc3[nH]ncc23)ccc1Oc1cccnc1 +465614,Fc1c(Oc2cnccc2)ccc(CNc2c3cn[nH]c3ncn2)c1,381.11169,[M+FA]-,30.0,val,Fc1cc(CNc2ncnc3[nH]ncc23)ccc1Oc1cccnc1 +465615,Fc1c(Oc2cnccc2)ccc(CNc2c3cn[nH]c3ncn2)c1,381.11169,[M+FA]-,60.0,val,Fc1cc(CNc2ncnc3[nH]ncc23)ccc1Oc1cccnc1 +465616,Fc1c(Oc2cnccc2)ccc(CNc2c3cn[nH]c3ncn2)c1,381.11169,[M+FA]-,20.0,val,Fc1cc(CNc2ncnc3[nH]ncc23)ccc1Oc1cccnc1 +465617,Fc1c(Oc2cnccc2)ccc(CNc2c3cn[nH]c3ncn2)c1,381.11169,[M+FA]-,30.0,val,Fc1cc(CNc2ncnc3[nH]ncc23)ccc1Oc1cccnc1 +465618,Fc1c(Oc2cnccc2)ccc(CNc2c3cn[nH]c3ncn2)c1,337.12076,[M+H]+,20.0,val,Fc1cc(CNc2ncnc3[nH]ncc23)ccc1Oc1cccnc1 +465619,Fc1c(Oc2cnccc2)ccc(CNc2c3cn[nH]c3ncn2)c1,337.12076,[M+H]+,20.0,val,Fc1cc(CNc2ncnc3[nH]ncc23)ccc1Oc1cccnc1 +465620,Fc1c(Oc2cnccc2)ccc(CNc2c3cn[nH]c3ncn2)c1,337.12076,[M+H]+,60.0,val,Fc1cc(CNc2ncnc3[nH]ncc23)ccc1Oc1cccnc1 +465621,Fc1c(Oc2cnccc2)ccc(CNc2c3cn[nH]c3ncn2)c1,337.12076,[M+H]+,30.0,val,Fc1cc(CNc2ncnc3[nH]ncc23)ccc1Oc1cccnc1 +465622,Fc1c(Oc2cnccc2)ccc(CNc2c3cn[nH]c3ncn2)c1,337.12076,[M+H]+,20.0,val,Fc1cc(CNc2ncnc3[nH]ncc23)ccc1Oc1cccnc1 +465623,Fc1c(Oc2cnccc2)ccc(CNc2c3cn[nH]c3ncn2)c1,337.12076,[M+H]+,60.0,val,Fc1cc(CNc2ncnc3[nH]ncc23)ccc1Oc1cccnc1 +465624,Fc1c(Oc2cnccc2)ccc(CNc2c3cn[nH]c3ncn2)c1,337.12076,[M+H]+,30.0,val,Fc1cc(CNc2ncnc3[nH]ncc23)ccc1Oc1cccnc1 +465625,Fc1c(Oc2cnccc2)ccc(CNc2c3cn[nH]c3ncn2)c1,337.12076,[M+H]+,20.0,val,Fc1cc(CNc2ncnc3[nH]ncc23)ccc1Oc1cccnc1 +465626,Cc1cc2c(cc1)ncnc2Oc1ccc(-n2cncn2)cc1,304.11929,[M+H]+,20.0,val,Cc1ccc2ncnc(Oc3ccc(-n4cncn4)cc3)c2c1 +465627,Cc1cc2c(cc1)ncnc2Oc1ccc(-n2cncn2)cc1,304.11929,[M+H]+,20.0,val,Cc1ccc2ncnc(Oc3ccc(-n4cncn4)cc3)c2c1 +465628,Cc1cc2c(cc1)ncnc2Oc1ccc(-n2cncn2)cc1,304.11929,[M+H]+,60.0,val,Cc1ccc2ncnc(Oc3ccc(-n4cncn4)cc3)c2c1 +465629,Cc1cc2c(cc1)ncnc2Oc1ccc(-n2cncn2)cc1,304.11929,[M+H]+,15.0,val,Cc1ccc2ncnc(Oc3ccc(-n4cncn4)cc3)c2c1 +465630,Cc1cc2c(cc1)ncnc2Oc1ccc(-n2cncn2)cc1,304.11929,[M+H]+,20.0,val,Cc1ccc2ncnc(Oc3ccc(-n4cncn4)cc3)c2c1 +465631,Cc1cc2c(cc1)ncnc2Oc1ccc(-n2cncn2)cc1,304.11929,[M+H]+,45.0,val,Cc1ccc2ncnc(Oc3ccc(-n4cncn4)cc3)c2c1 +465632,Cc1cc2c(cc1)ncnc2Oc1ccc(-n2cncn2)cc1,304.11929,[M+H]+,60.0,val,Cc1ccc2ncnc(Oc3ccc(-n4cncn4)cc3)c2c1 +465633,Cc1cc2c(cc1)ncnc2Oc1ccc(-n2cncn2)cc1,304.11929,[M+H]+,20.0,val,Cc1ccc2ncnc(Oc3ccc(-n4cncn4)cc3)c2c1 +465634,Nc1ncnc2n[nH]c(-c3ccc(Oc4ccccc4)cc3)c12,304.11929,[M+H]+,20.0,val,Nc1ncnc2n[nH]c(-c3ccc(Oc4ccccc4)cc3)c12 +465635,Nc1ncnc2n[nH]c(-c3ccc(Oc4ccccc4)cc3)c12,304.11929,[M+H]+,20.0,val,Nc1ncnc2n[nH]c(-c3ccc(Oc4ccccc4)cc3)c12 +465636,Nc1ncnc2n[nH]c(-c3ccc(Oc4ccccc4)cc3)c12,304.11929,[M+H]+,60.0,val,Nc1ncnc2n[nH]c(-c3ccc(Oc4ccccc4)cc3)c12 +465637,Nc1ncnc2n[nH]c(-c3ccc(Oc4ccccc4)cc3)c12,304.11929,[M+H]+,20.0,val,Nc1ncnc2n[nH]c(-c3ccc(Oc4ccccc4)cc3)c12 +465638,Nc1ncnc2n[nH]c(-c3ccc(Oc4ccccc4)cc3)c12,304.11929,[M+H]+,60.0,val,Nc1ncnc2n[nH]c(-c3ccc(Oc4ccccc4)cc3)c12 +465639,N#Cc1cccc(NC(=O)c2cc(C3CC3)n3nccc3n2)c1,302.10473,[M-H]-,20.0,val,N#Cc1cccc(NC(=O)c2cc(C3CC3)n3nccc3n2)c1 +465640,N#Cc1cccc(NC(=O)c2cc(C3CC3)n3nccc3n2)c1,302.10473,[M-H]-,20.0,val,N#Cc1cccc(NC(=O)c2cc(C3CC3)n3nccc3n2)c1 +465641,N#Cc1cccc(NC(=O)c2cc(C3CC3)n3nccc3n2)c1,302.10473,[M-H]-,45.0,val,N#Cc1cccc(NC(=O)c2cc(C3CC3)n3nccc3n2)c1 +465642,N#Cc1cccc(NC(=O)c2cc(C3CC3)n3nccc3n2)c1,302.10473,[M-H]-,60.0,val,N#Cc1cccc(NC(=O)c2cc(C3CC3)n3nccc3n2)c1 +465643,Cc1ccc(-n2nnnc2-c2c[nH]c3ccccc3c2=O)cc1,302.10473,[M-H]-,20.0,val,Cc1ccc(-n2nnnc2-c2c[nH]c3ccccc3c2=O)cc1 +465644,Cc1ccc(-n2nnnc2-c2c[nH]c3ccccc3c2=O)cc1,302.10473,[M-H]-,20.0,val,Cc1ccc(-n2nnnc2-c2c[nH]c3ccccc3c2=O)cc1 +465645,Cc1ccc(-n2nnnc2-c2c[nH]c3ccccc3c2=O)cc1,302.10473,[M-H]-,60.0,val,Cc1ccc(-n2nnnc2-c2c[nH]c3ccccc3c2=O)cc1 +465646,Cc1ccc(-n2nnnc2-c2c[nH]c3ccccc3c2=O)cc1,302.10473,[M-H]-,30.0,val,Cc1ccc(-n2nnnc2-c2c[nH]c3ccccc3c2=O)cc1 +465647,Cc1ccc(-n2nnnc2-c2c[nH]c3ccccc3c2=O)cc1,302.10473,[M-H]-,20.0,val,Cc1ccc(-n2nnnc2-c2c[nH]c3ccccc3c2=O)cc1 +465648,Cc1ccc(-n2nnnc2-c2c[nH]c3ccccc3c2=O)cc1,302.10473,[M-H]-,20.0,val,Cc1ccc(-n2nnnc2-c2c[nH]c3ccccc3c2=O)cc1 +465649,Cc1ccc(-n2nnnc2-c2c[nH]c3ccccc3c2=O)cc1,302.10473,[M-H]-,30.0,val,Cc1ccc(-n2nnnc2-c2c[nH]c3ccccc3c2=O)cc1 +465650,Cc1ccc(-n2nnnc2-c2c[nH]c3ccccc3c2=O)cc1,302.10473,[M-H]-,60.0,val,Cc1ccc(-n2nnnc2-c2c[nH]c3ccccc3c2=O)cc1 +465651,COc1ccc(-c2nc3nccc(-c4ccncc4)n3n2)cc1,304.11929,[M+H]+,20.0,val,COc1ccc(-c2nc3nccc(-c4ccncc4)n3n2)cc1 +465652,COc1ccc(-c2nc3nccc(-c4ccncc4)n3n2)cc1,304.11929,[M+H]+,20.0,val,COc1ccc(-c2nc3nccc(-c4ccncc4)n3n2)cc1 +465653,COc1ccc(-c2nc3nccc(-c4ccncc4)n3n2)cc1,304.11929,[M+H]+,60.0,val,COc1ccc(-c2nc3nccc(-c4ccncc4)n3n2)cc1 +465654,COc1ccc(-c2nc3nccc(-c4ccncc4)n3n2)cc1,304.11929,[M+H]+,20.0,val,COc1ccc(-c2nc3nccc(-c4ccncc4)n3n2)cc1 +465655,COc1ccc(-c2nc3nccc(-c4ccncc4)n3n2)cc1,304.11929,[M+H]+,60.0,val,COc1ccc(-c2nc3nccc(-c4ccncc4)n3n2)cc1 +465656,COc1ccc(-c2nc3nccc(-c4cccnc4)n3n2)cc1,304.11929,[M+H]+,20.0,val,COc1ccc(-c2nc3nccc(-c4cccnc4)n3n2)cc1 +465657,COc1ccc(-c2nc3nccc(-c4cccnc4)n3n2)cc1,304.11929,[M+H]+,20.0,val,COc1ccc(-c2nc3nccc(-c4cccnc4)n3n2)cc1 +465658,COc1ccc(-c2nc3nccc(-c4cccnc4)n3n2)cc1,304.11929,[M+H]+,60.0,val,COc1ccc(-c2nc3nccc(-c4cccnc4)n3n2)cc1 +465659,COc1ccc(-c2nc3nccc(-c4cccnc4)n3n2)cc1,304.11929,[M+H]+,20.0,val,COc1ccc(-c2nc3nccc(-c4cccnc4)n3n2)cc1 +465660,COc1ccc(-c2nc3nccc(-c4cccnc4)n3n2)cc1,304.11929,[M+H]+,60.0,val,COc1ccc(-c2nc3nccc(-c4cccnc4)n3n2)cc1 +465661,COc1ccc(-c2nc3nccc(-c4cccnc4)n3n2)cc1,304.11929,[M+H]+,20.0,val,COc1ccc(-c2nc3nccc(-c4cccnc4)n3n2)cc1 +465662,Cc1ccc(-n2nnnc2-c2c[nH]c3ccccc3c2=O)cc1,304.11929,[M+H]+,15.0,val,Cc1ccc(-n2nnnc2-c2c[nH]c3ccccc3c2=O)cc1 +465663,Cc1ccc(-n2nnnc2-c2c[nH]c3ccccc3c2=O)cc1,304.11929,[M+H]+,15.0,val,Cc1ccc(-n2nnnc2-c2c[nH]c3ccccc3c2=O)cc1 +465664,Cc1ccc(-n2nnnc2-c2c[nH]c3ccccc3c2=O)cc1,304.11929,[M+H]+,20.0,val,Cc1ccc(-n2nnnc2-c2c[nH]c3ccccc3c2=O)cc1 +465665,Cc1ccc(-n2nnnc2-c2c[nH]c3ccccc3c2=O)cc1,304.11929,[M+H]+,60.0,val,Cc1ccc(-n2nnnc2-c2c[nH]c3ccccc3c2=O)cc1 +465666,Cc1ccc(-n2nnnc2-c2c[nH]c3ccccc3c2=O)cc1,304.11929,[M+H]+,15.0,val,Cc1ccc(-n2nnnc2-c2c[nH]c3ccccc3c2=O)cc1 +465667,Cc1ccc(-c2nc(-c3ccc(-n4cccn4)nc3)no2)cc1,304.11929,[M+H]+,20.0,val,Cc1ccc(-c2nc(-c3ccc(-n4cccn4)nc3)no2)cc1 +465668,Cc1ccc(-c2nc(-c3ccc(-n4cccn4)nc3)no2)cc1,304.11929,[M+H]+,20.0,val,Cc1ccc(-c2nc(-c3ccc(-n4cccn4)nc3)no2)cc1 +465669,Cc1ccc(-c2nc(-c3ccc(-n4cccn4)nc3)no2)cc1,304.11929,[M+H]+,45.0,val,Cc1ccc(-c2nc(-c3ccc(-n4cccn4)nc3)no2)cc1 +465670,Cc1ccc(-c2nc(-c3ccc(-n4cccn4)nc3)no2)cc1,304.11929,[M+H]+,60.0,val,Cc1ccc(-c2nc(-c3ccc(-n4cccn4)nc3)no2)cc1 +465671,Cc1ccc(-c2nc(-c3ccc(-n4cccn4)nc3)no2)cc1,304.11929,[M+H]+,20.0,val,Cc1ccc(-c2nc(-c3ccc(-n4cccn4)nc3)no2)cc1 +465672,O=c1c2nnn(Cc3ccccc3)c2ncn1-c1ccccc1,304.11929,[M+H]+,20.0,val,O=c1c2nnn(Cc3ccccc3)c2ncn1-c1ccccc1 +465673,O=c1c2nnn(Cc3ccccc3)c2ncn1-c1ccccc1,304.11929,[M+H]+,20.0,val,O=c1c2nnn(Cc3ccccc3)c2ncn1-c1ccccc1 +465674,O=c1c2nnn(Cc3ccccc3)c2ncn1-c1ccccc1,304.11929,[M+H]+,60.0,val,O=c1c2nnn(Cc3ccccc3)c2ncn1-c1ccccc1 +465675,O=c1c2nnn(Cc3ccccc3)c2ncn1-c1ccccc1,304.11929,[M+H]+,30.0,val,O=c1c2nnn(Cc3ccccc3)c2ncn1-c1ccccc1 +465676,O=c1c2nnn(Cc3ccccc3)c2ncn1-c1ccccc1,304.11929,[M+H]+,20.0,val,O=c1c2nnn(Cc3ccccc3)c2ncn1-c1ccccc1 +465677,O=c1c2nnn(Cc3ccccc3)c2ncn1-c1ccccc1,304.11929,[M+H]+,60.0,val,O=c1c2nnn(Cc3ccccc3)c2ncn1-c1ccccc1 +465678,O=c1c2nnn(Cc3ccccc3)c2ncn1-c1ccccc1,304.11929,[M+H]+,30.0,val,O=c1c2nnn(Cc3ccccc3)c2ncn1-c1ccccc1 +465679,O=c1c2nnn(Cc3ccccc3)c2ncn1-c1ccccc1,304.11929,[M+H]+,20.0,val,O=c1c2nnn(Cc3ccccc3)c2ncn1-c1ccccc1 +465680,c1ccc(OCc2nc3nccc(-c4cccnc4)n3n2)cc1,304.11929,[M+H]+,20.0,val,c1ccc(OCc2nc3nccc(-c4cccnc4)n3n2)cc1 +465681,c1ccc(OCc2nc3nccc(-c4cccnc4)n3n2)cc1,304.11929,[M+H]+,20.0,val,c1ccc(OCc2nc3nccc(-c4cccnc4)n3n2)cc1 +465682,c1ccc(OCc2nc3nccc(-c4cccnc4)n3n2)cc1,304.11929,[M+H]+,45.0,val,c1ccc(OCc2nc3nccc(-c4cccnc4)n3n2)cc1 +465683,c1ccc(OCc2nc3nccc(-c4cccnc4)n3n2)cc1,304.11929,[M+H]+,60.0,val,c1ccc(OCc2nc3nccc(-c4cccnc4)n3n2)cc1 +465684,c1ccc(OCc2nc3nccc(-c4cccnc4)n3n2)cc1,304.11929,[M+H]+,20.0,val,c1ccc(OCc2nc3nccc(-c4cccnc4)n3n2)cc1 +465685,Cn1cc(-c2nnnn2-c2ccccc2)c(=O)c2ccccc21,304.11929,[M+H]+,20.0,val,Cn1cc(-c2nnnn2-c2ccccc2)c(=O)c2ccccc21 +465686,Cn1cc(-c2nnnn2-c2ccccc2)c(=O)c2ccccc21,304.11929,[M+H]+,20.0,val,Cn1cc(-c2nnnn2-c2ccccc2)c(=O)c2ccccc21 +465687,Cn1cc(-c2nnnn2-c2ccccc2)c(=O)c2ccccc21,304.11929,[M+H]+,60.0,val,Cn1cc(-c2nnnn2-c2ccccc2)c(=O)c2ccccc21 +465688,Cn1cc(-c2nnnn2-c2ccccc2)c(=O)c2ccccc21,304.11929,[M+H]+,15.0,val,Cn1cc(-c2nnnn2-c2ccccc2)c(=O)c2ccccc21 +465689,Cn1cc(-c2nnnn2-c2ccccc2)c(=O)c2ccccc21,304.11929,[M+H]+,20.0,val,Cn1cc(-c2nnnn2-c2ccccc2)c(=O)c2ccccc21 +465690,Cc1nc(-c2ccccc2)sc1C(=O)OCC(=O)c1cccs1,344.04096,[M+H]+,20.0,val,Cc1nc(-c2ccccc2)sc1C(=O)OCC(=O)c1cccs1 +465691,Cc1nc(-c2ccccc2)sc1C(=O)OCC(=O)c1cccs1,344.04096,[M+H]+,20.0,val,Cc1nc(-c2ccccc2)sc1C(=O)OCC(=O)c1cccs1 +465692,Cc1nc(-c2ccccc2)sc1C(=O)OCC(=O)c1cccs1,344.04096,[M+H]+,60.0,val,Cc1nc(-c2ccccc2)sc1C(=O)OCC(=O)c1cccs1 +465693,Cc1nc(-c2ccccc2)sc1C(=O)OCC(=O)c1cccs1,344.04096,[M+H]+,20.0,val,Cc1nc(-c2ccccc2)sc1C(=O)OCC(=O)c1cccs1 +465694,Cc1nc(-c2ccccc2)sc1C(=O)OCC(=O)c1cccs1,344.04096,[M+H]+,60.0,val,Cc1nc(-c2ccccc2)sc1C(=O)OCC(=O)c1cccs1 +465695,Cc1nc(-c2ccccc2)sc1C(=O)OCC(=O)c1cccs1,344.04096,[M+H]+,20.0,val,Cc1nc(-c2ccccc2)sc1C(=O)OCC(=O)c1cccs1 +465696,CC1(C)OB(O)c2c1ccc(NC(=O)c1c(C(F)(F)F)cc(F)cc1)c2,366.09301,[M-H]-,20.0,val,CC1(C)OB(O)c2cc(NC(=O)c3ccc(F)cc3C(F)(F)F)ccc21 +465697,CC1(C)OB(O)c2c1ccc(NC(=O)c1c(C(F)(F)F)cc(F)cc1)c2,366.09301,[M-H]-,20.0,val,CC1(C)OB(O)c2cc(NC(=O)c3ccc(F)cc3C(F)(F)F)ccc21 +465698,CC1(C)OB(O)c2c1ccc(NC(=O)c1c(C(F)(F)F)cc(F)cc1)c2,366.09301,[M-H]-,60.0,val,CC1(C)OB(O)c2cc(NC(=O)c3ccc(F)cc3C(F)(F)F)ccc21 +465699,CC1(C)OB(O)c2c1ccc(NC(=O)c1c(C(F)(F)F)cc(F)cc1)c2,366.09301,[M-H]-,30.0,val,CC1(C)OB(O)c2cc(NC(=O)c3ccc(F)cc3C(F)(F)F)ccc21 +465700,CC1(C)OB(O)c2c1ccc(NC(=O)c1c(C(F)(F)F)cc(F)cc1)c2,366.09301,[M-H]-,20.0,val,CC1(C)OB(O)c2cc(NC(=O)c3ccc(F)cc3C(F)(F)F)ccc21 +465701,CC1(C)OB(O)c2c1ccc(NC(=O)c1c(C(F)(F)F)cc(F)cc1)c2,368.10756,[M+H]+,20.0,val,CC1(C)OB(O)c2cc(NC(=O)c3ccc(F)cc3C(F)(F)F)ccc21 +465702,CC1(C)OB(O)c2c1ccc(NC(=O)c1c(C(F)(F)F)cc(F)cc1)c2,368.10756,[M+H]+,20.0,val,CC1(C)OB(O)c2cc(NC(=O)c3ccc(F)cc3C(F)(F)F)ccc21 +465703,CC1(C)OB(O)c2c1ccc(NC(=O)c1c(C(F)(F)F)cc(F)cc1)c2,368.10756,[M+H]+,60.0,val,CC1(C)OB(O)c2cc(NC(=O)c3ccc(F)cc3C(F)(F)F)ccc21 +465704,CC1(C)OB(O)c2c1ccc(NC(=O)c1c(C(F)(F)F)cc(F)cc1)c2,368.10756,[M+H]+,30.0,val,CC1(C)OB(O)c2cc(NC(=O)c3ccc(F)cc3C(F)(F)F)ccc21 +465705,CC1(C)OB(O)c2c1ccc(NC(=O)c1c(C(F)(F)F)cc(F)cc1)c2,368.10756,[M+H]+,20.0,val,CC1(C)OB(O)c2cc(NC(=O)c3ccc(F)cc3C(F)(F)F)ccc21 +465706,Cc1c(CC(=O)NS(=O)(=O)c2cccc(-c3nnco3)c2)ccc(Br)c1,433.98156,[M-H]-,20.0,val,Cc1cc(Br)ccc1CC(=O)NS(=O)(=O)c1cccc(-c2nnco2)c1 +465707,Cc1c(CC(=O)NS(=O)(=O)c2cccc(-c3nnco3)c2)ccc(Br)c1,433.98156,[M-H]-,20.0,val,Cc1cc(Br)ccc1CC(=O)NS(=O)(=O)c1cccc(-c2nnco2)c1 +465708,Cc1c(CC(=O)NS(=O)(=O)c2cccc(-c3nnco3)c2)ccc(Br)c1,433.98156,[M-H]-,60.0,val,Cc1cc(Br)ccc1CC(=O)NS(=O)(=O)c1cccc(-c2nnco2)c1 +465709,Cc1c(CC(=O)NS(=O)(=O)c2cccc(-c3nnco3)c2)ccc(Br)c1,433.98156,[M-H]-,20.0,val,Cc1cc(Br)ccc1CC(=O)NS(=O)(=O)c1cccc(-c2nnco2)c1 +465710,Cc1c(CC(=O)NS(=O)(=O)c2cccc(-c3nnco3)c2)ccc(Br)c1,433.98156,[M-H]-,45.0,val,Cc1cc(Br)ccc1CC(=O)NS(=O)(=O)c1cccc(-c2nnco2)c1 +465711,Cc1c(CC(=O)NS(=O)(=O)c2cccc(-c3nnco3)c2)ccc(Br)c1,433.98156,[M-H]-,60.0,val,Cc1cc(Br)ccc1CC(=O)NS(=O)(=O)c1cccc(-c2nnco2)c1 +465712,Cc1c(CC(=O)NS(=O)(=O)c2cccc(-c3nnco3)c2)ccc(Br)c1,433.98156,[M-H]-,20.0,val,Cc1cc(Br)ccc1CC(=O)NS(=O)(=O)c1cccc(-c2nnco2)c1 +465713,Cc1c(CC(=O)NS(=O)(=O)c2cccc(-c3nnco3)c2)ccc(Br)c1,433.98156,[M-H]-,45.0,val,Cc1cc(Br)ccc1CC(=O)NS(=O)(=O)c1cccc(-c2nnco2)c1 +465714,CCN1C(=O)Cc2cc(NC(=O)c3c(F)cccc3Cl)ccc21,331.06551,[M-H]-,20.0,val,CCN1C(=O)Cc2cc(NC(=O)c3c(F)cccc3Cl)ccc21 +465715,CCN1C(=O)Cc2cc(NC(=O)c3c(F)cccc3Cl)ccc21,331.06551,[M-H]-,20.0,val,CCN1C(=O)Cc2cc(NC(=O)c3c(F)cccc3Cl)ccc21 +465716,CCN1C(=O)Cc2cc(NC(=O)c3c(F)cccc3Cl)ccc21,331.06551,[M-H]-,60.0,val,CCN1C(=O)Cc2cc(NC(=O)c3c(F)cccc3Cl)ccc21 +465717,CCN1C(=O)Cc2cc(NC(=O)c3c(F)cccc3Cl)ccc21,331.06551,[M-H]-,15.0,val,CCN1C(=O)Cc2cc(NC(=O)c3c(F)cccc3Cl)ccc21 +465718,CCN1C(=O)Cc2cc(NC(=O)c3c(F)cccc3Cl)ccc21,331.06551,[M-H]-,20.0,val,CCN1C(=O)Cc2cc(NC(=O)c3c(F)cccc3Cl)ccc21 +465719,CCN1C(=O)Cc2cc(NC(=O)c3c(F)cccc3Cl)ccc21,333.08006,[M+H]+,20.0,val,CCN1C(=O)Cc2cc(NC(=O)c3c(F)cccc3Cl)ccc21 +465720,CCN1C(=O)Cc2cc(NC(=O)c3c(F)cccc3Cl)ccc21,333.08006,[M+H]+,20.0,val,CCN1C(=O)Cc2cc(NC(=O)c3c(F)cccc3Cl)ccc21 +465721,CCN1C(=O)Cc2cc(NC(=O)c3c(F)cccc3Cl)ccc21,333.08006,[M+H]+,45.0,val,CCN1C(=O)Cc2cc(NC(=O)c3c(F)cccc3Cl)ccc21 +465722,CCN1C(=O)Cc2cc(NC(=O)c3c(F)cccc3Cl)ccc21,333.08006,[M+H]+,60.0,val,CCN1C(=O)Cc2cc(NC(=O)c3c(F)cccc3Cl)ccc21 +465723,CCN1C(=O)Cc2cc(NC(=O)c3c(F)cccc3Cl)ccc21,333.08006,[M+H]+,20.0,val,CCN1C(=O)Cc2cc(NC(=O)c3c(F)cccc3Cl)ccc21 +465724,Cc1nc2ccc(NC(=O)c3ccc(Cl)cc3)cc2nc1C,310.07526,[M-H]-,20.0,val,Cc1nc2ccc(NC(=O)c3ccc(Cl)cc3)cc2nc1C +465725,Cc1nc2ccc(NC(=O)c3ccc(Cl)cc3)cc2nc1C,310.07526,[M-H]-,20.0,val,Cc1nc2ccc(NC(=O)c3ccc(Cl)cc3)cc2nc1C +465726,Cc1nc2ccc(NC(=O)c3ccc(Cl)cc3)cc2nc1C,310.07526,[M-H]-,45.0,val,Cc1nc2ccc(NC(=O)c3ccc(Cl)cc3)cc2nc1C +465727,Cc1nc2ccc(NC(=O)c3ccc(Cl)cc3)cc2nc1C,310.07526,[M-H]-,60.0,val,Cc1nc2ccc(NC(=O)c3ccc(Cl)cc3)cc2nc1C +465728,Cc1nc2ccc(NC(=O)c3ccc(Cl)cc3)cc2nc1C,310.07526,[M-H]-,20.0,val,Cc1nc2ccc(NC(=O)c3ccc(Cl)cc3)cc2nc1C +465729,Cc1nc2ccc(NC(=O)c3ccc(Cl)cc3)cc2nc1C,310.07526,[M-H]-,20.0,val,Cc1nc2ccc(NC(=O)c3ccc(Cl)cc3)cc2nc1C +465730,Cc1nc2ccc(NC(=O)c3ccc(Cl)cc3)cc2nc1C,310.07526,[M-H]-,45.0,val,Cc1nc2ccc(NC(=O)c3ccc(Cl)cc3)cc2nc1C +465731,Cc1nc2ccc(NC(=O)c3ccc(Cl)cc3)cc2nc1C,310.07526,[M-H]-,60.0,val,Cc1nc2ccc(NC(=O)c3ccc(Cl)cc3)cc2nc1C +465732,Cc1nc2ccc(NC(=O)c3ccc(Cl)cc3)cc2nc1C,346.05194,[M+Cl]-,20.0,val,Cc1nc2ccc(NC(=O)c3ccc(Cl)cc3)cc2nc1C +465733,Cc1nc2ccc(NC(=O)c3ccc(Cl)cc3)cc2nc1C,346.05194,[M+Cl]-,20.0,val,Cc1nc2ccc(NC(=O)c3ccc(Cl)cc3)cc2nc1C +465734,Cc1nc2ccc(NC(=O)c3ccc(Cl)cc3)cc2nc1C,346.05194,[M+Cl]-,60.0,val,Cc1nc2ccc(NC(=O)c3ccc(Cl)cc3)cc2nc1C +465735,Cc1nc2ccc(NC(=O)c3ccc(Cl)cc3)cc2nc1C,346.05194,[M+Cl]-,30.0,val,Cc1nc2ccc(NC(=O)c3ccc(Cl)cc3)cc2nc1C +465736,Cc1nc2ccc(NC(=O)c3ccc(Cl)cc3)cc2nc1C,346.05194,[M+Cl]-,20.0,val,Cc1nc2ccc(NC(=O)c3ccc(Cl)cc3)cc2nc1C +465737,Cc1c(Cl)cccc1NC(=O)c1ccc(-n2cccn2)cc1,310.07526,[M-H]-,20.0,val,Cc1c(Cl)cccc1NC(=O)c1ccc(-n2cccn2)cc1 +465738,Cc1c(Cl)cccc1NC(=O)c1ccc(-n2cccn2)cc1,310.07526,[M-H]-,20.0,val,Cc1c(Cl)cccc1NC(=O)c1ccc(-n2cccn2)cc1 +465739,Cc1c(Cl)cccc1NC(=O)c1ccc(-n2cccn2)cc1,310.07526,[M-H]-,45.0,val,Cc1c(Cl)cccc1NC(=O)c1ccc(-n2cccn2)cc1 +465740,Cc1c(Cl)cccc1NC(=O)c1ccc(-n2cccn2)cc1,310.07526,[M-H]-,60.0,val,Cc1c(Cl)cccc1NC(=O)c1ccc(-n2cccn2)cc1 +465741,Cc1c(Cl)cccc1NC(=O)c1ccc(-n2cccn2)cc1,310.07526,[M-H]-,20.0,val,Cc1c(Cl)cccc1NC(=O)c1ccc(-n2cccn2)cc1 +465742,O=C(NCc1cccc(Cl)c1)c1cccn1-c1cccnc1,312.08982,[M+H]+,20.0,val,O=C(NCc1cccc(Cl)c1)c1cccn1-c1cccnc1 +465743,O=C(NCc1cccc(Cl)c1)c1cccn1-c1cccnc1,312.08982,[M+H]+,20.0,val,O=C(NCc1cccc(Cl)c1)c1cccn1-c1cccnc1 +465744,O=C(NCc1cccc(Cl)c1)c1cccn1-c1cccnc1,312.08982,[M+H]+,45.0,val,O=C(NCc1cccc(Cl)c1)c1cccn1-c1cccnc1 +465745,O=C(NCc1cccc(Cl)c1)c1cccn1-c1cccnc1,312.08982,[M+H]+,60.0,val,O=C(NCc1cccc(Cl)c1)c1cccn1-c1cccnc1 +465746,O=C(NCc1cccc(Cl)c1)c1cccn1-c1cccnc1,312.08982,[M+H]+,20.0,val,O=C(NCc1cccc(Cl)c1)c1cccn1-c1cccnc1 +465747,O=C(NCc1cccc(Cl)c1)c1cccn1-c1cccnc1,312.08982,[M+H]+,45.0,val,O=C(NCc1cccc(Cl)c1)c1cccn1-c1cccnc1 +465748,O=C(NCc1cccc(Cl)c1)c1cccn1-c1cccnc1,312.08982,[M+H]+,60.0,val,O=C(NCc1cccc(Cl)c1)c1cccn1-c1cccnc1 +465749,O=C(NCc1cccc(Cl)c1)c1cccn1-c1cccnc1,312.08982,[M+H]+,20.0,val,O=C(NCc1cccc(Cl)c1)c1cccn1-c1cccnc1 +465750,O=c1c(Cl)c(NCc2ccccc2)cnn1-c1ccccc1,312.08982,[M+H]+,20.0,val,O=c1c(Cl)c(NCc2ccccc2)cnn1-c1ccccc1 +465751,O=c1c(Cl)c(NCc2ccccc2)cnn1-c1ccccc1,312.08982,[M+H]+,20.0,val,O=c1c(Cl)c(NCc2ccccc2)cnn1-c1ccccc1 +465752,O=c1c(Cl)c(NCc2ccccc2)cnn1-c1ccccc1,312.08982,[M+H]+,60.0,val,O=c1c(Cl)c(NCc2ccccc2)cnn1-c1ccccc1 +465753,O=c1c(Cl)c(NCc2ccccc2)cnn1-c1ccccc1,312.08982,[M+H]+,15.0,val,O=c1c(Cl)c(NCc2ccccc2)cnn1-c1ccccc1 +465754,O=c1c(Cl)c(NCc2ccccc2)cnn1-c1ccccc1,312.08982,[M+H]+,20.0,val,O=c1c(Cl)c(NCc2ccccc2)cnn1-c1ccccc1 +465755,O=c1c(Cl)c(NCc2ccccc2)cnn1-c1ccccc1,312.08982,[M+H]+,45.0,val,O=c1c(Cl)c(NCc2ccccc2)cnn1-c1ccccc1 +465756,O=c1c(Cl)c(NCc2ccccc2)cnn1-c1ccccc1,312.08982,[M+H]+,60.0,val,O=c1c(Cl)c(NCc2ccccc2)cnn1-c1ccccc1 +465757,O=c1c(Cl)c(NCc2ccccc2)cnn1-c1ccccc1,312.08982,[M+H]+,20.0,val,O=c1c(Cl)c(NCc2ccccc2)cnn1-c1ccccc1 +465758,C/C(=N\NC(=O)c1ccc(Cl)cc1)c1ccc2[nH]ccc2c1,312.08982,[M+H]+,20.0,val,C/C(=N\NC(=O)c1ccc(Cl)cc1)c1ccc2[nH]ccc2c1 +465759,C/C(=N\NC(=O)c1ccc(Cl)cc1)c1ccc2[nH]ccc2c1,312.08982,[M+H]+,20.0,val,C/C(=N\NC(=O)c1ccc(Cl)cc1)c1ccc2[nH]ccc2c1 +465760,C/C(=N\NC(=O)c1ccc(Cl)cc1)c1ccc2[nH]ccc2c1,312.08982,[M+H]+,60.0,val,C/C(=N\NC(=O)c1ccc(Cl)cc1)c1ccc2[nH]ccc2c1 +465761,C/C(=N\NC(=O)c1ccc(Cl)cc1)c1ccc2[nH]ccc2c1,312.08982,[M+H]+,30.0,val,C/C(=N\NC(=O)c1ccc(Cl)cc1)c1ccc2[nH]ccc2c1 +465762,C/C(=N\NC(=O)c1ccc(Cl)cc1)c1ccc2[nH]ccc2c1,312.08982,[M+H]+,20.0,val,C/C(=N\NC(=O)c1ccc(Cl)cc1)c1ccc2[nH]ccc2c1 +465763,CCc1nc2ccccc2c(=O)n1/N=C/c1ccc(Cl)cc1,312.08982,[M+H]+,20.0,val,CCc1nc2ccccc2c(=O)n1/N=C/c1ccc(Cl)cc1 +465764,CCc1nc2ccccc2c(=O)n1/N=C/c1ccc(Cl)cc1,312.08982,[M+H]+,20.0,val,CCc1nc2ccccc2c(=O)n1/N=C/c1ccc(Cl)cc1 +465765,CCc1nc2ccccc2c(=O)n1/N=C/c1ccc(Cl)cc1,312.08982,[M+H]+,60.0,val,CCc1nc2ccccc2c(=O)n1/N=C/c1ccc(Cl)cc1 +465766,CCc1nc2ccccc2c(=O)n1/N=C/c1ccc(Cl)cc1,312.08982,[M+H]+,30.0,val,CCc1nc2ccccc2c(=O)n1/N=C/c1ccc(Cl)cc1 +465767,CCc1nc2ccccc2c(=O)n1/N=C/c1ccc(Cl)cc1,312.08982,[M+H]+,20.0,val,CCc1nc2ccccc2c(=O)n1/N=C/c1ccc(Cl)cc1 +465768,CCc1nc2ccccc2c(=O)n1/N=C/c1ccc(Cl)cc1,312.08982,[M+H]+,30.0,val,CCc1nc2ccccc2c(=O)n1/N=C/c1ccc(Cl)cc1 +465769,CCc1nc2ccccc2c(=O)n1/N=C/c1ccc(Cl)cc1,312.08982,[M+H]+,60.0,val,CCc1nc2ccccc2c(=O)n1/N=C/c1ccc(Cl)cc1 +465770,CCc1nc2ccccc2c(=O)n1/N=C/c1ccc(Cl)cc1,312.08982,[M+H]+,20.0,val,CCc1nc2ccccc2c(=O)n1/N=C/c1ccc(Cl)cc1 +465771,Cc1nc2ccc(NC(=O)c3ccc(Cl)cc3)cc2nc1C,312.08982,[M+H]+,20.0,val,Cc1nc2ccc(NC(=O)c3ccc(Cl)cc3)cc2nc1C +465772,Cc1nc2ccc(NC(=O)c3ccc(Cl)cc3)cc2nc1C,312.08982,[M+H]+,20.0,val,Cc1nc2ccc(NC(=O)c3ccc(Cl)cc3)cc2nc1C +465773,Cc1nc2ccc(NC(=O)c3ccc(Cl)cc3)cc2nc1C,312.08982,[M+H]+,60.0,val,Cc1nc2ccc(NC(=O)c3ccc(Cl)cc3)cc2nc1C +465774,Cc1nc2ccc(NC(=O)c3ccc(Cl)cc3)cc2nc1C,312.08982,[M+H]+,15.0,val,Cc1nc2ccc(NC(=O)c3ccc(Cl)cc3)cc2nc1C +465775,Cc1nc2ccc(NC(=O)c3ccc(Cl)cc3)cc2nc1C,312.08982,[M+H]+,20.0,val,Cc1nc2ccc(NC(=O)c3ccc(Cl)cc3)cc2nc1C +465776,Cc1nc2ccc(NC(=O)c3ccc(Cl)cc3)cc2nc1C,312.08982,[M+H]+,45.0,val,Cc1nc2ccc(NC(=O)c3ccc(Cl)cc3)cc2nc1C +465777,Cc1nc2ccc(NC(=O)c3ccc(Cl)cc3)cc2nc1C,312.08982,[M+H]+,60.0,val,Cc1nc2ccc(NC(=O)c3ccc(Cl)cc3)cc2nc1C +465778,Cc1nc2ccc(NC(=O)c3ccc(Cl)cc3)cc2nc1C,312.08982,[M+H]+,20.0,val,Cc1nc2ccc(NC(=O)c3ccc(Cl)cc3)cc2nc1C +465779,N#Cc1cnc(N2CCN(c3nc4ccccc4s3)CC2)c(Cl)c1,356.07312,[M+H]+,20.0,val,N#Cc1cnc(N2CCN(c3nc4ccccc4s3)CC2)c(Cl)c1 +465780,N#Cc1cnc(N2CCN(c3nc4ccccc4s3)CC2)c(Cl)c1,356.07312,[M+H]+,20.0,val,N#Cc1cnc(N2CCN(c3nc4ccccc4s3)CC2)c(Cl)c1 +465781,N#Cc1cnc(N2CCN(c3nc4ccccc4s3)CC2)c(Cl)c1,356.07312,[M+H]+,45.0,val,N#Cc1cnc(N2CCN(c3nc4ccccc4s3)CC2)c(Cl)c1 +465782,N#Cc1cnc(N2CCN(c3nc4ccccc4s3)CC2)c(Cl)c1,356.07312,[M+H]+,60.0,val,N#Cc1cnc(N2CCN(c3nc4ccccc4s3)CC2)c(Cl)c1 +465783,N#Cc1cnc(N2CCN(c3nc4ccccc4s3)CC2)c(Cl)c1,356.07312,[M+H]+,20.0,val,N#Cc1cnc(N2CCN(c3nc4ccccc4s3)CC2)c(Cl)c1 +465784,Clc1cccc(N2C=Nn3c(nnc3SCc3ccccc3)C2)c1,356.07312,[M+H]+,20.0,val,Clc1cccc(N2C=Nn3c(nnc3SCc3ccccc3)C2)c1 +465785,Clc1cccc(N2C=Nn3c(nnc3SCc3ccccc3)C2)c1,356.07312,[M+H]+,20.0,val,Clc1cccc(N2C=Nn3c(nnc3SCc3ccccc3)C2)c1 +465786,Clc1cccc(N2C=Nn3c(nnc3SCc3ccccc3)C2)c1,356.07312,[M+H]+,45.0,val,Clc1cccc(N2C=Nn3c(nnc3SCc3ccccc3)C2)c1 +465787,Clc1cccc(N2C=Nn3c(nnc3SCc3ccccc3)C2)c1,356.07312,[M+H]+,60.0,val,Clc1cccc(N2C=Nn3c(nnc3SCc3ccccc3)C2)c1 +465788,Clc1cccc(N2C=Nn3c(nnc3SCc3ccccc3)C2)c1,356.07312,[M+H]+,20.0,val,Clc1cccc(N2C=Nn3c(nnc3SCc3ccccc3)C2)c1 +465789,Clc1cccc(N2C=Nn3c(nnc3SCc3ccccc3)C2)c1,356.07312,[M+H]+,60.0,val,Clc1cccc(N2C=Nn3c(nnc3SCc3ccccc3)C2)c1 +465790,Clc1cccc(N2C=Nn3c(nnc3SCc3ccccc3)C2)c1,356.07312,[M+H]+,45.0,val,Clc1cccc(N2C=Nn3c(nnc3SCc3ccccc3)C2)c1 +465791,Clc1cccc(N2C=Nn3c(nnc3SCc3ccccc3)C2)c1,356.07312,[M+H]+,20.0,val,Clc1cccc(N2C=Nn3c(nnc3SCc3ccccc3)C2)c1 +465792,CCOC(=O)Cn1cc(-c2nc(-c3ccccc3F)no2)ccc1=O,344.10411,[M+H]+,30.0,val,CCOC(=O)Cn1cc(-c2nc(-c3ccccc3F)no2)ccc1=O +465793,CCOC(=O)Cn1cc(-c2nc(-c3ccccc3F)no2)ccc1=O,344.10411,[M+H]+,30.0,val,CCOC(=O)Cn1cc(-c2nc(-c3ccccc3F)no2)ccc1=O +465794,CCOC(=O)Cn1cc(-c2nc(-c3ccccc3F)no2)ccc1=O,344.10411,[M+H]+,20.0,val,CCOC(=O)Cn1cc(-c2nc(-c3ccccc3F)no2)ccc1=O +465795,CCOC(=O)Cn1cc(-c2nc(-c3ccccc3F)no2)ccc1=O,344.10411,[M+H]+,60.0,val,CCOC(=O)Cn1cc(-c2nc(-c3ccccc3F)no2)ccc1=O +465796,CCOC(=O)Cn1cc(-c2nc(-c3ccccc3F)no2)ccc1=O,344.10411,[M+H]+,30.0,val,CCOC(=O)Cn1cc(-c2nc(-c3ccccc3F)no2)ccc1=O +465797,O=C(Nc1n[nH]c(C2CC2)c1)c1nn(-c2ccc(F)cc2)c(=O)cc1,338.10588,[M-H]-,20.0,val,O=C(Nc1cc(C2CC2)[nH]n1)c1ccc(=O)n(-c2ccc(F)cc2)n1 +465798,O=C(Nc1n[nH]c(C2CC2)c1)c1nn(-c2ccc(F)cc2)c(=O)cc1,338.10588,[M-H]-,20.0,val,O=C(Nc1cc(C2CC2)[nH]n1)c1ccc(=O)n(-c2ccc(F)cc2)n1 +465799,O=C(Nc1n[nH]c(C2CC2)c1)c1nn(-c2ccc(F)cc2)c(=O)cc1,338.10588,[M-H]-,60.0,val,O=C(Nc1cc(C2CC2)[nH]n1)c1ccc(=O)n(-c2ccc(F)cc2)n1 +465800,O=C(Nc1n[nH]c(C2CC2)c1)c1nn(-c2ccc(F)cc2)c(=O)cc1,338.10588,[M-H]-,30.0,val,O=C(Nc1cc(C2CC2)[nH]n1)c1ccc(=O)n(-c2ccc(F)cc2)n1 +465801,O=C(Nc1n[nH]c(C2CC2)c1)c1nn(-c2ccc(F)cc2)c(=O)cc1,338.10588,[M-H]-,20.0,val,O=C(Nc1cc(C2CC2)[nH]n1)c1ccc(=O)n(-c2ccc(F)cc2)n1 +465802,O=C(Nc1n[nH]c(C2CC2)c1)c1nn(-c2ccc(F)cc2)c(=O)cc1,338.10588,[M-H]-,60.0,val,O=C(Nc1cc(C2CC2)[nH]n1)c1ccc(=O)n(-c2ccc(F)cc2)n1 +465803,O=C(Nc1n[nH]c(C2CC2)c1)c1nn(-c2ccc(F)cc2)c(=O)cc1,338.10588,[M-H]-,30.0,val,O=C(Nc1cc(C2CC2)[nH]n1)c1ccc(=O)n(-c2ccc(F)cc2)n1 +465804,O=C(Nc1n[nH]c(C2CC2)c1)c1nn(-c2ccc(F)cc2)c(=O)cc1,338.10588,[M-H]-,20.0,val,O=C(Nc1cc(C2CC2)[nH]n1)c1ccc(=O)n(-c2ccc(F)cc2)n1 +465805,O=C(Nc1n[nH]c(C2CC2)c1)c1nn(-c2ccc(F)cc2)c(=O)cc1,340.12043,[M+H]+,20.0,val,O=C(Nc1cc(C2CC2)[nH]n1)c1ccc(=O)n(-c2ccc(F)cc2)n1 +465806,O=C(Nc1n[nH]c(C2CC2)c1)c1nn(-c2ccc(F)cc2)c(=O)cc1,340.12043,[M+H]+,20.0,val,O=C(Nc1cc(C2CC2)[nH]n1)c1ccc(=O)n(-c2ccc(F)cc2)n1 +465807,O=C(Nc1n[nH]c(C2CC2)c1)c1nn(-c2ccc(F)cc2)c(=O)cc1,340.12043,[M+H]+,60.0,val,O=C(Nc1cc(C2CC2)[nH]n1)c1ccc(=O)n(-c2ccc(F)cc2)n1 +465808,O=C(Nc1n[nH]c(C2CC2)c1)c1nn(-c2ccc(F)cc2)c(=O)cc1,340.12043,[M+H]+,30.0,val,O=C(Nc1cc(C2CC2)[nH]n1)c1ccc(=O)n(-c2ccc(F)cc2)n1 +465809,O=C(Nc1n[nH]c(C2CC2)c1)c1nn(-c2ccc(F)cc2)c(=O)cc1,340.12043,[M+H]+,20.0,val,O=C(Nc1cc(C2CC2)[nH]n1)c1ccc(=O)n(-c2ccc(F)cc2)n1 +465810,Cc1cc(=O)nc(SCC(=O)c2cccc3ccccc23)[nH]1,309.07032,[M-H]-,20.0,val,Cc1cc(=O)nc(SCC(=O)c2cccc3ccccc23)[nH]1 +465811,Cc1cc(=O)nc(SCC(=O)c2cccc3ccccc23)[nH]1,309.07032,[M-H]-,20.0,val,Cc1cc(=O)nc(SCC(=O)c2cccc3ccccc23)[nH]1 +465812,Cc1cc(=O)nc(SCC(=O)c2cccc3ccccc23)[nH]1,309.07032,[M-H]-,60.0,val,Cc1cc(=O)nc(SCC(=O)c2cccc3ccccc23)[nH]1 +465813,Cc1cc(=O)nc(SCC(=O)c2cccc3ccccc23)[nH]1,309.07032,[M-H]-,30.0,val,Cc1cc(=O)nc(SCC(=O)c2cccc3ccccc23)[nH]1 +465814,Cc1cc(=O)nc(SCC(=O)c2cccc3ccccc23)[nH]1,309.07032,[M-H]-,20.0,val,Cc1cc(=O)nc(SCC(=O)c2cccc3ccccc23)[nH]1 +465815,Cc1cc(=O)nc(SCC(=O)c2cccc3ccccc23)[nH]1,309.07032,[M-H]-,60.0,val,Cc1cc(=O)nc(SCC(=O)c2cccc3ccccc23)[nH]1 +465816,Cc1cc(=O)nc(SCC(=O)c2cccc3ccccc23)[nH]1,309.07032,[M-H]-,30.0,val,Cc1cc(=O)nc(SCC(=O)c2cccc3ccccc23)[nH]1 +465817,Cc1cc(=O)nc(SCC(=O)c2cccc3ccccc23)[nH]1,309.07032,[M-H]-,20.0,val,Cc1cc(=O)nc(SCC(=O)c2cccc3ccccc23)[nH]1 +465818,Cc1cc(=O)nc(SCC(=O)c2cccc3ccccc23)[nH]1,311.08488,[M+H]+,20.0,val,Cc1cc(=O)nc(SCC(=O)c2cccc3ccccc23)[nH]1 +465819,Cc1cc(=O)nc(SCC(=O)c2cccc3ccccc23)[nH]1,311.08488,[M+H]+,20.0,val,Cc1cc(=O)nc(SCC(=O)c2cccc3ccccc23)[nH]1 +465820,Cc1cc(=O)nc(SCC(=O)c2cccc3ccccc23)[nH]1,311.08488,[M+H]+,60.0,val,Cc1cc(=O)nc(SCC(=O)c2cccc3ccccc23)[nH]1 +465821,Cc1cc(=O)nc(SCC(=O)c2cccc3ccccc23)[nH]1,311.08488,[M+H]+,30.0,val,Cc1cc(=O)nc(SCC(=O)c2cccc3ccccc23)[nH]1 +465822,Cc1cc(=O)nc(SCC(=O)c2cccc3ccccc23)[nH]1,311.08488,[M+H]+,20.0,val,Cc1cc(=O)nc(SCC(=O)c2cccc3ccccc23)[nH]1 +465823,Cc1cc(=O)nc(SCC(=O)c2cccc3ccccc23)[nH]1,311.08488,[M+H]+,60.0,val,Cc1cc(=O)nc(SCC(=O)c2cccc3ccccc23)[nH]1 +465824,Cc1cc(=O)nc(SCC(=O)c2cccc3ccccc23)[nH]1,311.08488,[M+H]+,30.0,val,Cc1cc(=O)nc(SCC(=O)c2cccc3ccccc23)[nH]1 +465825,Cc1cc(=O)nc(SCC(=O)c2cccc3ccccc23)[nH]1,311.08488,[M+H]+,20.0,val,Cc1cc(=O)nc(SCC(=O)c2cccc3ccccc23)[nH]1 +465826,Cn1c2c(CCc3ccccc3-2)s/c1=N/C(=O)c1ccco1,311.08488,[M+H]+,20.0,val,Cn1c2c(s/c1=N/C(=O)c1ccco1)CCc1ccccc1-2 +465827,Cn1c2c(CCc3ccccc3-2)s/c1=N/C(=O)c1ccco1,311.08488,[M+H]+,20.0,val,Cn1c2c(s/c1=N/C(=O)c1ccco1)CCc1ccccc1-2 +465828,Cn1c2c(CCc3ccccc3-2)s/c1=N/C(=O)c1ccco1,311.08488,[M+H]+,60.0,val,Cn1c2c(s/c1=N/C(=O)c1ccco1)CCc1ccccc1-2 +465829,Cn1c2c(CCc3ccccc3-2)s/c1=N/C(=O)c1ccco1,311.08488,[M+H]+,20.0,val,Cn1c2c(s/c1=N/C(=O)c1ccco1)CCc1ccccc1-2 +465830,Cn1c2c(CCc3ccccc3-2)s/c1=N/C(=O)c1ccco1,311.08488,[M+H]+,45.0,val,Cn1c2c(s/c1=N/C(=O)c1ccco1)CCc1ccccc1-2 +465831,Cn1c2c(CCc3ccccc3-2)s/c1=N/C(=O)c1ccco1,311.08488,[M+H]+,60.0,val,Cn1c2c(s/c1=N/C(=O)c1ccco1)CCc1ccccc1-2 +465832,Cn1c2c(CCc3ccccc3-2)s/c1=N/C(=O)c1ccco1,311.08488,[M+H]+,20.0,val,Cn1c2c(s/c1=N/C(=O)c1ccco1)CCc1ccccc1-2 +465833,Cn1c2c(CCc3ccccc3-2)s/c1=N/C(=O)c1ccco1,311.08488,[M+H]+,45.0,val,Cn1c2c(s/c1=N/C(=O)c1ccco1)CCc1ccccc1-2 +465834,O=C(Nc1cc(-c2ccsc2)no1)C1(c2ccccc2)CC1,309.07032,[M-H]-,20.0,val,O=C(Nc1cc(-c2ccsc2)no1)C1(c2ccccc2)CC1 +465835,O=C(Nc1cc(-c2ccsc2)no1)C1(c2ccccc2)CC1,309.07032,[M-H]-,20.0,val,O=C(Nc1cc(-c2ccsc2)no1)C1(c2ccccc2)CC1 +465836,O=C(Nc1cc(-c2ccsc2)no1)C1(c2ccccc2)CC1,309.07032,[M-H]-,45.0,val,O=C(Nc1cc(-c2ccsc2)no1)C1(c2ccccc2)CC1 +465837,O=C(Nc1cc(-c2ccsc2)no1)C1(c2ccccc2)CC1,309.07032,[M-H]-,60.0,val,O=C(Nc1cc(-c2ccsc2)no1)C1(c2ccccc2)CC1 +465838,O=C(Nc1cc(-c2ccsc2)no1)C1(c2ccccc2)CC1,309.07032,[M-H]-,20.0,val,O=C(Nc1cc(-c2ccsc2)no1)C1(c2ccccc2)CC1 +465839,COc1ccc(NC(=O)c2ccc(-c3ccsc3)nc2)cc1,309.07032,[M-H]-,30.0,val,COc1ccc(NC(=O)c2ccc(-c3ccsc3)nc2)cc1 +465840,COc1ccc(NC(=O)c2ccc(-c3ccsc3)nc2)cc1,309.07032,[M-H]-,30.0,val,COc1ccc(NC(=O)c2ccc(-c3ccsc3)nc2)cc1 +465841,COc1ccc(NC(=O)c2ccc(-c3ccsc3)nc2)cc1,309.07032,[M-H]-,20.0,val,COc1ccc(NC(=O)c2ccc(-c3ccsc3)nc2)cc1 +465842,COc1ccc(NC(=O)c2ccc(-c3ccsc3)nc2)cc1,309.07032,[M-H]-,60.0,val,COc1ccc(NC(=O)c2ccc(-c3ccsc3)nc2)cc1 +465843,COc1ccc(NC(=O)c2ccc(-c3ccsc3)nc2)cc1,309.07032,[M-H]-,30.0,val,COc1ccc(NC(=O)c2ccc(-c3ccsc3)nc2)cc1 +465844,c1ccc2c(c1)CCN(c1nc3cc4c(cc3s1)OCO4)C2,310.07705,[M]+,20.0,val,c1ccc2c(c1)CCN(c1nc3cc4c(cc3s1)OCO4)C2 +465845,c1ccc2c(c1)CCN(c1nc3cc4c(cc3s1)OCO4)C2,310.07705,[M]+,20.0,val,c1ccc2c(c1)CCN(c1nc3cc4c(cc3s1)OCO4)C2 +465846,c1ccc2c(c1)CCN(c1nc3cc4c(cc3s1)OCO4)C2,310.07705,[M]+,60.0,val,c1ccc2c(c1)CCN(c1nc3cc4c(cc3s1)OCO4)C2 +465847,c1ccc2c(c1)CCN(c1nc3cc4c(cc3s1)OCO4)C2,310.07705,[M]+,30.0,val,c1ccc2c(c1)CCN(c1nc3cc4c(cc3s1)OCO4)C2 +465848,c1ccc2c(c1)CCN(c1nc3cc4c(cc3s1)OCO4)C2,310.07705,[M]+,20.0,val,c1ccc2c(c1)CCN(c1nc3cc4c(cc3s1)OCO4)C2 +465849,c1ccc2c(c1)CCN(c1nc3cc4c(cc3s1)OCO4)C2,311.08488,[M+H]+,20.0,val,c1ccc2c(c1)CCN(c1nc3cc4c(cc3s1)OCO4)C2 +465850,c1ccc2c(c1)CCN(c1nc3cc4c(cc3s1)OCO4)C2,311.08488,[M+H]+,20.0,val,c1ccc2c(c1)CCN(c1nc3cc4c(cc3s1)OCO4)C2 +465851,c1ccc2c(c1)CCN(c1nc3cc4c(cc3s1)OCO4)C2,311.08488,[M+H]+,45.0,val,c1ccc2c(c1)CCN(c1nc3cc4c(cc3s1)OCO4)C2 +465852,c1ccc2c(c1)CCN(c1nc3cc4c(cc3s1)OCO4)C2,311.08488,[M+H]+,60.0,val,c1ccc2c(c1)CCN(c1nc3cc4c(cc3s1)OCO4)C2 +465853,c1ccc2c(c1)CCN(c1nc3cc4c(cc3s1)OCO4)C2,311.08488,[M+H]+,20.0,val,c1ccc2c(c1)CCN(c1nc3cc4c(cc3s1)OCO4)C2 +465854,c1ccc2c(c1)CCN(c1nc3cc4c(cc3s1)OCO4)C2,311.08488,[M+H]+,60.0,val,c1ccc2c(c1)CCN(c1nc3cc4c(cc3s1)OCO4)C2 +465855,c1ccc2c(c1)CCN(c1nc3cc4c(cc3s1)OCO4)C2,311.08488,[M+H]+,20.0,val,c1ccc2c(c1)CCN(c1nc3cc4c(cc3s1)OCO4)C2 +465856,Cc1nnc(SC(C(=O)O)c2ccccc2)c2ccccc12,311.08488,[M+H]+,30.0,val,Cc1nnc(SC(C(=O)O)c2ccccc2)c2ccccc12 +465857,Cc1nnc(SC(C(=O)O)c2ccccc2)c2ccccc12,311.08488,[M+H]+,30.0,val,Cc1nnc(SC(C(=O)O)c2ccccc2)c2ccccc12 +465858,Cc1nnc(SC(C(=O)O)c2ccccc2)c2ccccc12,311.08488,[M+H]+,20.0,val,Cc1nnc(SC(C(=O)O)c2ccccc2)c2ccccc12 +465859,Cc1nnc(SC(C(=O)O)c2ccccc2)c2ccccc12,311.08488,[M+H]+,60.0,val,Cc1nnc(SC(C(=O)O)c2ccccc2)c2ccccc12 +465860,Cc1nnc(SC(C(=O)O)c2ccccc2)c2ccccc12,311.08488,[M+H]+,30.0,val,Cc1nnc(SC(C(=O)O)c2ccccc2)c2ccccc12 +465861,O=C(Nc1cc(-c2ccsc2)no1)C1(c2ccccc2)CC1,311.08488,[M+H]+,20.0,val,O=C(Nc1cc(-c2ccsc2)no1)C1(c2ccccc2)CC1 +465862,O=C(Nc1cc(-c2ccsc2)no1)C1(c2ccccc2)CC1,311.08488,[M+H]+,20.0,val,O=C(Nc1cc(-c2ccsc2)no1)C1(c2ccccc2)CC1 +465863,O=C(Nc1cc(-c2ccsc2)no1)C1(c2ccccc2)CC1,311.08488,[M+H]+,60.0,val,O=C(Nc1cc(-c2ccsc2)no1)C1(c2ccccc2)CC1 +465864,O=C(Nc1cc(-c2ccsc2)no1)C1(c2ccccc2)CC1,311.08488,[M+H]+,30.0,val,O=C(Nc1cc(-c2ccsc2)no1)C1(c2ccccc2)CC1 +465865,O=C(Nc1cc(-c2ccsc2)no1)C1(c2ccccc2)CC1,311.08488,[M+H]+,20.0,val,O=C(Nc1cc(-c2ccsc2)no1)C1(c2ccccc2)CC1 +465866,O=C(Nc1cc(-c2ccsc2)no1)C1(c2ccccc2)CC1,311.08488,[M+H]+,60.0,val,O=C(Nc1cc(-c2ccsc2)no1)C1(c2ccccc2)CC1 +465867,O=C(Nc1cc(-c2ccsc2)no1)C1(c2ccccc2)CC1,311.08488,[M+H]+,30.0,val,O=C(Nc1cc(-c2ccsc2)no1)C1(c2ccccc2)CC1 +465868,O=C(Nc1cc(-c2ccsc2)no1)C1(c2ccccc2)CC1,311.08488,[M+H]+,20.0,val,O=C(Nc1cc(-c2ccsc2)no1)C1(c2ccccc2)CC1 +465869,Cn1c2c(s/c1=N/C(=O)c1ccco1)CCc1ccccc1-2,311.08488,[M+H]+,20.0,val,Cn1c2c(s/c1=N/C(=O)c1ccco1)CCc1ccccc1-2 +465870,Cn1c2c(s/c1=N/C(=O)c1ccco1)CCc1ccccc1-2,311.08488,[M+H]+,20.0,val,Cn1c2c(s/c1=N/C(=O)c1ccco1)CCc1ccccc1-2 +465871,Cn1c2c(s/c1=N/C(=O)c1ccco1)CCc1ccccc1-2,311.08488,[M+H]+,45.0,val,Cn1c2c(s/c1=N/C(=O)c1ccco1)CCc1ccccc1-2 +465872,Cn1c2c(s/c1=N/C(=O)c1ccco1)CCc1ccccc1-2,311.08488,[M+H]+,60.0,val,Cn1c2c(s/c1=N/C(=O)c1ccco1)CCc1ccccc1-2 +465873,Cn1c2c(s/c1=N/C(=O)c1ccco1)CCc1ccccc1-2,311.08488,[M+H]+,20.0,val,Cn1c2c(s/c1=N/C(=O)c1ccco1)CCc1ccccc1-2 +465874,Cn1c2c(s/c1=N/C(=O)c1ccco1)CCc1ccccc1-2,311.08488,[M+H]+,45.0,val,Cn1c2c(s/c1=N/C(=O)c1ccco1)CCc1ccccc1-2 +465875,Cn1c2c(s/c1=N/C(=O)c1ccco1)CCc1ccccc1-2,311.08488,[M+H]+,60.0,val,Cn1c2c(s/c1=N/C(=O)c1ccco1)CCc1ccccc1-2 +465876,Cn1c2c(s/c1=N/C(=O)c1ccco1)CCc1ccccc1-2,311.08488,[M+H]+,20.0,val,Cn1c2c(s/c1=N/C(=O)c1ccco1)CCc1ccccc1-2 +465877,COc1ccc(NC(=O)c2ccc(-c3ccsc3)nc2)cc1,311.08488,[M+H]+,20.0,val,COc1ccc(NC(=O)c2ccc(-c3ccsc3)nc2)cc1 +465878,COc1ccc(NC(=O)c2ccc(-c3ccsc3)nc2)cc1,311.08488,[M+H]+,20.0,val,COc1ccc(NC(=O)c2ccc(-c3ccsc3)nc2)cc1 +465879,COc1ccc(NC(=O)c2ccc(-c3ccsc3)nc2)cc1,311.08488,[M+H]+,60.0,val,COc1ccc(NC(=O)c2ccc(-c3ccsc3)nc2)cc1 +465880,COc1ccc(NC(=O)c2ccc(-c3ccsc3)nc2)cc1,311.08488,[M+H]+,20.0,val,COc1ccc(NC(=O)c2ccc(-c3ccsc3)nc2)cc1 +465881,COc1ccc(NC(=O)c2ccc(-c3ccsc3)nc2)cc1,311.08488,[M+H]+,60.0,val,COc1ccc(NC(=O)c2ccc(-c3ccsc3)nc2)cc1 +465882,Cc1c(NS(=O)(=O)c2cc3c(cc2)nccc3)ccc(C(=O)O)c1,341.06015,[M-H]-,20.0,val,Cc1cc(C(=O)O)ccc1NS(=O)(=O)c1ccc2ncccc2c1 +465883,Cc1c(NS(=O)(=O)c2cc3c(cc2)nccc3)ccc(C(=O)O)c1,341.06015,[M-H]-,20.0,val,Cc1cc(C(=O)O)ccc1NS(=O)(=O)c1ccc2ncccc2c1 +465884,Cc1c(NS(=O)(=O)c2cc3c(cc2)nccc3)ccc(C(=O)O)c1,341.06015,[M-H]-,60.0,val,Cc1cc(C(=O)O)ccc1NS(=O)(=O)c1ccc2ncccc2c1 +465885,Cc1c(NS(=O)(=O)c2cc3c(cc2)nccc3)ccc(C(=O)O)c1,341.06015,[M-H]-,20.0,val,Cc1cc(C(=O)O)ccc1NS(=O)(=O)c1ccc2ncccc2c1 +465886,Cc1c(NS(=O)(=O)c2cc3c(cc2)nccc3)ccc(C(=O)O)c1,341.06015,[M-H]-,45.0,val,Cc1cc(C(=O)O)ccc1NS(=O)(=O)c1ccc2ncccc2c1 +465887,Cc1c(NS(=O)(=O)c2cc3c(cc2)nccc3)ccc(C(=O)O)c1,341.06015,[M-H]-,60.0,val,Cc1cc(C(=O)O)ccc1NS(=O)(=O)c1ccc2ncccc2c1 +465888,Cc1c(NS(=O)(=O)c2cc3c(cc2)nccc3)ccc(C(=O)O)c1,341.06015,[M-H]-,20.0,val,Cc1cc(C(=O)O)ccc1NS(=O)(=O)c1ccc2ncccc2c1 +465889,Cc1c(NS(=O)(=O)c2cc3c(cc2)nccc3)ccc(C(=O)O)c1,341.06015,[M-H]-,45.0,val,Cc1cc(C(=O)O)ccc1NS(=O)(=O)c1ccc2ncccc2c1 +465890,Cc1cc(S(=O)(=O)Nc2cccc(C(=O)O)c2)c2ncccc2c1,341.06015,[M-H]-,20.0,val,Cc1cc(S(=O)(=O)Nc2cccc(C(=O)O)c2)c2ncccc2c1 +465891,Cc1cc(S(=O)(=O)Nc2cccc(C(=O)O)c2)c2ncccc2c1,341.06015,[M-H]-,20.0,val,Cc1cc(S(=O)(=O)Nc2cccc(C(=O)O)c2)c2ncccc2c1 +465892,Cc1cc(S(=O)(=O)Nc2cccc(C(=O)O)c2)c2ncccc2c1,341.06015,[M-H]-,60.0,val,Cc1cc(S(=O)(=O)Nc2cccc(C(=O)O)c2)c2ncccc2c1 +465893,Cc1cc(S(=O)(=O)Nc2cccc(C(=O)O)c2)c2ncccc2c1,341.06015,[M-H]-,30.0,val,Cc1cc(S(=O)(=O)Nc2cccc(C(=O)O)c2)c2ncccc2c1 +465894,Cc1cc(S(=O)(=O)Nc2cccc(C(=O)O)c2)c2ncccc2c1,341.06015,[M-H]-,20.0,val,Cc1cc(S(=O)(=O)Nc2cccc(C(=O)O)c2)c2ncccc2c1 +465895,Cc1cc(S(=O)(=O)Nc2cccc(C(=O)O)c2)c2ncccc2c1,343.0747,[M+H]+,20.0,val,Cc1cc(S(=O)(=O)Nc2cccc(C(=O)O)c2)c2ncccc2c1 +465896,Cc1cc(S(=O)(=O)Nc2cccc(C(=O)O)c2)c2ncccc2c1,343.0747,[M+H]+,20.0,val,Cc1cc(S(=O)(=O)Nc2cccc(C(=O)O)c2)c2ncccc2c1 +465897,Cc1cc(S(=O)(=O)Nc2cccc(C(=O)O)c2)c2ncccc2c1,343.0747,[M+H]+,60.0,val,Cc1cc(S(=O)(=O)Nc2cccc(C(=O)O)c2)c2ncccc2c1 +465898,Cc1cc(S(=O)(=O)Nc2cccc(C(=O)O)c2)c2ncccc2c1,343.0747,[M+H]+,30.0,val,Cc1cc(S(=O)(=O)Nc2cccc(C(=O)O)c2)c2ncccc2c1 +465899,Cc1cc(S(=O)(=O)Nc2cccc(C(=O)O)c2)c2ncccc2c1,343.0747,[M+H]+,20.0,val,Cc1cc(S(=O)(=O)Nc2cccc(C(=O)O)c2)c2ncccc2c1 +465900,Cc1cc(S(=O)(=O)Nc2cccc(C(=O)O)c2)c2ncccc2c1,343.0747,[M+H]+,60.0,val,Cc1cc(S(=O)(=O)Nc2cccc(C(=O)O)c2)c2ncccc2c1 +465901,Cc1cc(S(=O)(=O)Nc2cccc(C(=O)O)c2)c2ncccc2c1,343.0747,[M+H]+,30.0,val,Cc1cc(S(=O)(=O)Nc2cccc(C(=O)O)c2)c2ncccc2c1 +465902,Cc1cc(S(=O)(=O)Nc2cccc(C(=O)O)c2)c2ncccc2c1,343.0747,[M+H]+,20.0,val,Cc1cc(S(=O)(=O)Nc2cccc(C(=O)O)c2)c2ncccc2c1 +465903,Cc1c(NS(=O)(=O)c2cc3c(cc2)nccc3)ccc(C(=O)O)c1,343.0747,[M+H]+,20.0,val,Cc1cc(C(=O)O)ccc1NS(=O)(=O)c1ccc2ncccc2c1 +465904,Cc1c(NS(=O)(=O)c2cc3c(cc2)nccc3)ccc(C(=O)O)c1,343.0747,[M+H]+,20.0,val,Cc1cc(C(=O)O)ccc1NS(=O)(=O)c1ccc2ncccc2c1 +465905,Cc1c(NS(=O)(=O)c2cc3c(cc2)nccc3)ccc(C(=O)O)c1,343.0747,[M+H]+,60.0,val,Cc1cc(C(=O)O)ccc1NS(=O)(=O)c1ccc2ncccc2c1 +465906,Cc1c(NS(=O)(=O)c2cc3c(cc2)nccc3)ccc(C(=O)O)c1,343.0747,[M+H]+,15.0,val,Cc1cc(C(=O)O)ccc1NS(=O)(=O)c1ccc2ncccc2c1 +465907,Cc1c(NS(=O)(=O)c2cc3c(cc2)nccc3)ccc(C(=O)O)c1,343.0747,[M+H]+,20.0,val,Cc1cc(C(=O)O)ccc1NS(=O)(=O)c1ccc2ncccc2c1 +465908,O=C(/C=C/C#Cc1cc(NS(=O)(=O)c2ccccc2)ccc1)NO,341.06015,[M-H]-,20.0,val,O=C(/C=C/C#Cc1cccc(NS(=O)(=O)c2ccccc2)c1)NO +465909,O=C(/C=C/C#Cc1cc(NS(=O)(=O)c2ccccc2)ccc1)NO,341.06015,[M-H]-,20.0,val,O=C(/C=C/C#Cc1cccc(NS(=O)(=O)c2ccccc2)c1)NO +465910,O=C(/C=C/C#Cc1cc(NS(=O)(=O)c2ccccc2)ccc1)NO,341.06015,[M-H]-,30.0,val,O=C(/C=C/C#Cc1cccc(NS(=O)(=O)c2ccccc2)c1)NO +465911,O=C(/C=C/C#Cc1cc(NS(=O)(=O)c2ccccc2)ccc1)NO,341.06015,[M-H]-,60.0,val,O=C(/C=C/C#Cc1cccc(NS(=O)(=O)c2ccccc2)c1)NO +465912,O=C(/C=C/C#Cc1cc(NS(=O)(=O)c2ccccc2)ccc1)NO,341.06015,[M-H]-,20.0,val,O=C(/C=C/C#Cc1cccc(NS(=O)(=O)c2ccccc2)c1)NO +465913,O=C(/C=C/C#Cc1cc(NS(=O)(=O)c2ccccc2)ccc1)NO,341.06015,[M-H]-,45.0,val,O=C(/C=C/C#Cc1cccc(NS(=O)(=O)c2ccccc2)c1)NO +465914,O=C(/C=C/C#Cc1cc(NS(=O)(=O)c2ccccc2)ccc1)NO,341.06015,[M-H]-,60.0,val,O=C(/C=C/C#Cc1cccc(NS(=O)(=O)c2ccccc2)c1)NO +465915,O=C(/C=C/C#Cc1cc(NS(=O)(=O)c2ccccc2)ccc1)NO,341.06015,[M-H]-,20.0,val,O=C(/C=C/C#Cc1cccc(NS(=O)(=O)c2ccccc2)c1)NO +465916,COC(=O)c1sccc1NC(=O)COc1cccc2cccnc12,343.0747,[M+H]+,20.0,val,COC(=O)c1sccc1NC(=O)COc1cccc2cccnc12 +465917,COC(=O)c1sccc1NC(=O)COc1cccc2cccnc12,343.0747,[M+H]+,20.0,val,COC(=O)c1sccc1NC(=O)COc1cccc2cccnc12 +465918,COC(=O)c1sccc1NC(=O)COc1cccc2cccnc12,343.0747,[M+H]+,60.0,val,COC(=O)c1sccc1NC(=O)COc1cccc2cccnc12 +465919,COC(=O)c1sccc1NC(=O)COc1cccc2cccnc12,343.0747,[M+H]+,15.0,val,COC(=O)c1sccc1NC(=O)COc1cccc2cccnc12 +465920,COC(=O)c1sccc1NC(=O)COc1cccc2cccnc12,343.0747,[M+H]+,20.0,val,COC(=O)c1sccc1NC(=O)COc1cccc2cccnc12 +465921,COC(=O)c1sccc1NC(=O)COc1cccc2cccnc12,343.0747,[M+H]+,60.0,val,COC(=O)c1sccc1NC(=O)COc1cccc2cccnc12 +465922,COC(=O)c1sccc1NC(=O)COc1cccc2cccnc12,343.0747,[M+H]+,20.0,val,COC(=O)c1sccc1NC(=O)COc1cccc2cccnc12 +465923,COC(=O)c1sccc1NC(=O)COc1cccc2cccnc12,343.0747,[M+H]+,15.0,val,COC(=O)c1sccc1NC(=O)COc1cccc2cccnc12 +465924,COC(=O)c1sccc1NC(=O)COc1cccc2cccnc12,365.05665,[M+Na]+,30.0,val,COC(=O)c1sccc1NC(=O)COc1cccc2cccnc12 +465925,COC(=O)c1sccc1NC(=O)COc1cccc2cccnc12,365.05665,[M+Na]+,30.0,val,COC(=O)c1sccc1NC(=O)COc1cccc2cccnc12 +465926,COC(=O)c1sccc1NC(=O)COc1cccc2cccnc12,365.05665,[M+Na]+,20.0,val,COC(=O)c1sccc1NC(=O)COc1cccc2cccnc12 +465927,COC(=O)c1sccc1NC(=O)COc1cccc2cccnc12,365.05665,[M+Na]+,30.0,val,COC(=O)c1sccc1NC(=O)COc1cccc2cccnc12 +465928,Cc1ccccc1-c1nsc(SCC(=O)c2ccccc2)n1,327.06203,[M+H]+,20.0,val,Cc1ccccc1-c1nsc(SCC(=O)c2ccccc2)n1 +465929,Cc1ccccc1-c1nsc(SCC(=O)c2ccccc2)n1,327.06203,[M+H]+,20.0,val,Cc1ccccc1-c1nsc(SCC(=O)c2ccccc2)n1 +465930,Cc1ccccc1-c1nsc(SCC(=O)c2ccccc2)n1,327.06203,[M+H]+,60.0,val,Cc1ccccc1-c1nsc(SCC(=O)c2ccccc2)n1 +465931,Cc1ccccc1-c1nsc(SCC(=O)c2ccccc2)n1,327.06203,[M+H]+,30.0,val,Cc1ccccc1-c1nsc(SCC(=O)c2ccccc2)n1 +465932,Cc1ccccc1-c1nsc(SCC(=O)c2ccccc2)n1,327.06203,[M+H]+,20.0,val,Cc1ccccc1-c1nsc(SCC(=O)c2ccccc2)n1 +465933,Cc1ccccc1-c1nsc(SCC(=O)c2ccccc2)n1,327.06203,[M+H]+,60.0,val,Cc1ccccc1-c1nsc(SCC(=O)c2ccccc2)n1 +465934,Cc1ccccc1-c1nsc(SCC(=O)c2ccccc2)n1,327.06203,[M+H]+,30.0,val,Cc1ccccc1-c1nsc(SCC(=O)c2ccccc2)n1 +465935,Cc1ccccc1-c1nsc(SCC(=O)c2ccccc2)n1,327.06203,[M+H]+,20.0,val,Cc1ccccc1-c1nsc(SCC(=O)c2ccccc2)n1 +465936,NC(=O)CSc1nnc(CN2c3ccccc3Sc3ccccc32)o1,369.04854,[M-H]-,20.0,val,NC(=O)CSc1nnc(CN2c3ccccc3Sc3ccccc32)o1 +465937,NC(=O)CSc1nnc(CN2c3ccccc3Sc3ccccc32)o1,369.04854,[M-H]-,20.0,val,NC(=O)CSc1nnc(CN2c3ccccc3Sc3ccccc32)o1 +465938,NC(=O)CSc1nnc(CN2c3ccccc3Sc3ccccc32)o1,369.04854,[M-H]-,60.0,val,NC(=O)CSc1nnc(CN2c3ccccc3Sc3ccccc32)o1 +465939,NC(=O)CSc1nnc(CN2c3ccccc3Sc3ccccc32)o1,369.04854,[M-H]-,30.0,val,NC(=O)CSc1nnc(CN2c3ccccc3Sc3ccccc32)o1 +465940,NC(=O)CSc1nnc(CN2c3ccccc3Sc3ccccc32)o1,369.04854,[M-H]-,20.0,val,NC(=O)CSc1nnc(CN2c3ccccc3Sc3ccccc32)o1 +465941,NC(=O)CSc1nnc(CN2c3ccccc3Sc3ccccc32)o1,415.05402,[M+FA]-,20.0,val,NC(=O)CSc1nnc(CN2c3ccccc3Sc3ccccc32)o1 +465942,NC(=O)CSc1nnc(CN2c3ccccc3Sc3ccccc32)o1,415.05402,[M+FA]-,20.0,val,NC(=O)CSc1nnc(CN2c3ccccc3Sc3ccccc32)o1 +465943,NC(=O)CSc1nnc(CN2c3ccccc3Sc3ccccc32)o1,415.05402,[M+FA]-,60.0,val,NC(=O)CSc1nnc(CN2c3ccccc3Sc3ccccc32)o1 +465944,NC(=O)CSc1nnc(CN2c3ccccc3Sc3ccccc32)o1,415.05402,[M+FA]-,15.0,val,NC(=O)CSc1nnc(CN2c3ccccc3Sc3ccccc32)o1 +465945,NC(=O)CSc1nnc(CN2c3ccccc3Sc3ccccc32)o1,415.05402,[M+FA]-,20.0,val,NC(=O)CSc1nnc(CN2c3ccccc3Sc3ccccc32)o1 +465946,NC(=O)CSc1nnc(CN2c3ccccc3Sc3ccccc32)o1,415.05402,[M+FA]-,60.0,val,NC(=O)CSc1nnc(CN2c3ccccc3Sc3ccccc32)o1 +465947,NC(=O)CSc1nnc(CN2c3ccccc3Sc3ccccc32)o1,415.05402,[M+FA]-,15.0,val,NC(=O)CSc1nnc(CN2c3ccccc3Sc3ccccc32)o1 +465948,NC(=O)CSc1nnc(CN2c3ccccc3Sc3ccccc32)o1,415.05402,[M+FA]-,20.0,val,NC(=O)CSc1nnc(CN2c3ccccc3Sc3ccccc32)o1 +465949,NC(=O)CSc1nnc(CN2c3ccccc3Sc3ccccc32)o1,371.06309,[M+H]+,20.0,val,NC(=O)CSc1nnc(CN2c3ccccc3Sc3ccccc32)o1 +465950,NC(=O)CSc1nnc(CN2c3ccccc3Sc3ccccc32)o1,371.06309,[M+H]+,20.0,val,NC(=O)CSc1nnc(CN2c3ccccc3Sc3ccccc32)o1 +465951,NC(=O)CSc1nnc(CN2c3ccccc3Sc3ccccc32)o1,371.06309,[M+H]+,60.0,val,NC(=O)CSc1nnc(CN2c3ccccc3Sc3ccccc32)o1 +465952,NC(=O)CSc1nnc(CN2c3ccccc3Sc3ccccc32)o1,371.06309,[M+H]+,15.0,val,NC(=O)CSc1nnc(CN2c3ccccc3Sc3ccccc32)o1 +465953,NC(=O)CSc1nnc(CN2c3ccccc3Sc3ccccc32)o1,371.06309,[M+H]+,20.0,val,NC(=O)CSc1nnc(CN2c3ccccc3Sc3ccccc32)o1 +465954,c1ccc(CCc2nc3nccc(-c4ccsc4)n3n2)cc1,307.10119,[M+H]+,20.0,val,c1ccc(CCc2nc3nccc(-c4ccsc4)n3n2)cc1 +465955,c1ccc(CCc2nc3nccc(-c4ccsc4)n3n2)cc1,307.10119,[M+H]+,20.0,val,c1ccc(CCc2nc3nccc(-c4ccsc4)n3n2)cc1 +465956,c1ccc(CCc2nc3nccc(-c4ccsc4)n3n2)cc1,307.10119,[M+H]+,60.0,val,c1ccc(CCc2nc3nccc(-c4ccsc4)n3n2)cc1 +465957,c1ccc(CCc2nc3nccc(-c4ccsc4)n3n2)cc1,307.10119,[M+H]+,20.0,val,c1ccc(CCc2nc3nccc(-c4ccsc4)n3n2)cc1 +465958,c1ccc(CCc2nc3nccc(-c4ccsc4)n3n2)cc1,307.10119,[M+H]+,60.0,val,c1ccc(CCc2nc3nccc(-c4ccsc4)n3n2)cc1 +465959,c1ccc(CCc2nc3nccc(-c4ccsc4)n3n2)cc1,307.10119,[M+H]+,20.0,val,c1ccc(CCc2nc3nccc(-c4ccsc4)n3n2)cc1 +465960,Cc1cccc(-c2nc3n(n2)N=C(c2ccccc2)CS3)c1,307.10119,[M+H]+,20.0,val,Cc1cccc(-c2nc3n(n2)N=C(c2ccccc2)CS3)c1 +465961,Cc1cccc(-c2nc3n(n2)N=C(c2ccccc2)CS3)c1,307.10119,[M+H]+,20.0,val,Cc1cccc(-c2nc3n(n2)N=C(c2ccccc2)CS3)c1 +465962,Cc1cccc(-c2nc3n(n2)N=C(c2ccccc2)CS3)c1,307.10119,[M+H]+,60.0,val,Cc1cccc(-c2nc3n(n2)N=C(c2ccccc2)CS3)c1 +465963,Cc1cccc(-c2nc3n(n2)N=C(c2ccccc2)CS3)c1,307.10119,[M+H]+,30.0,val,Cc1cccc(-c2nc3n(n2)N=C(c2ccccc2)CS3)c1 +465964,Cc1cccc(-c2nc3n(n2)N=C(c2ccccc2)CS3)c1,307.10119,[M+H]+,20.0,val,Cc1cccc(-c2nc3n(n2)N=C(c2ccccc2)CS3)c1 +465965,Cc1cccc(-c2nc3n(n2)N=C(c2ccccc2)CS3)c1,307.10119,[M+H]+,30.0,val,Cc1cccc(-c2nc3n(n2)N=C(c2ccccc2)CS3)c1 +465966,Cc1cccc(-c2nc3n(n2)N=C(c2ccccc2)CS3)c1,307.10119,[M+H]+,60.0,val,Cc1cccc(-c2nc3n(n2)N=C(c2ccccc2)CS3)c1 +465967,Cc1cccc(-c2nc3n(n2)N=C(c2ccccc2)CS3)c1,307.10119,[M+H]+,20.0,val,Cc1cccc(-c2nc3n(n2)N=C(c2ccccc2)CS3)c1 +465968,C1=C(c2ccccc2)Sc2nnc(-c3ccccc3)n2NC1,307.10119,[M+H]+,20.0,val,C1=C(c2ccccc2)Sc2nnc(-c3ccccc3)n2NC1 +465969,C1=C(c2ccccc2)Sc2nnc(-c3ccccc3)n2NC1,307.10119,[M+H]+,20.0,val,C1=C(c2ccccc2)Sc2nnc(-c3ccccc3)n2NC1 +465970,C1=C(c2ccccc2)Sc2nnc(-c3ccccc3)n2NC1,307.10119,[M+H]+,45.0,val,C1=C(c2ccccc2)Sc2nnc(-c3ccccc3)n2NC1 +465971,C1=C(c2ccccc2)Sc2nnc(-c3ccccc3)n2NC1,307.10119,[M+H]+,60.0,val,C1=C(c2ccccc2)Sc2nnc(-c3ccccc3)n2NC1 +465972,C1=C(c2ccccc2)Sc2nnc(-c3ccccc3)n2NC1,307.10119,[M+H]+,20.0,val,C1=C(c2ccccc2)Sc2nnc(-c3ccccc3)n2NC1 +465973,C1=C(c2ccccc2)Sc2nnc(-c3ccccc3)n2NC1,307.10119,[M+H]+,60.0,val,C1=C(c2ccccc2)Sc2nnc(-c3ccccc3)n2NC1 +465974,C1=C(c2ccccc2)Sc2nnc(-c3ccccc3)n2NC1,307.10119,[M+H]+,45.0,val,C1=C(c2ccccc2)Sc2nnc(-c3ccccc3)n2NC1 +465975,C1=C(c2ccccc2)Sc2nnc(-c3ccccc3)n2NC1,307.10119,[M+H]+,20.0,val,C1=C(c2ccccc2)Sc2nnc(-c3ccccc3)n2NC1 +465976,Cc1nc(-n2cnc3ccccc32)c2c3c(sc2n1)CCC3,307.10119,[M+H]+,20.0,val,Cc1nc(-n2cnc3ccccc32)c2c3c(sc2n1)CCC3 +465977,Cc1nc(-n2cnc3ccccc32)c2c3c(sc2n1)CCC3,307.10119,[M+H]+,20.0,val,Cc1nc(-n2cnc3ccccc32)c2c3c(sc2n1)CCC3 +465978,Cc1nc(-n2cnc3ccccc32)c2c3c(sc2n1)CCC3,307.10119,[M+H]+,60.0,val,Cc1nc(-n2cnc3ccccc32)c2c3c(sc2n1)CCC3 +465979,Cc1nc(-n2cnc3ccccc32)c2c3c(sc2n1)CCC3,307.10119,[M+H]+,20.0,val,Cc1nc(-n2cnc3ccccc32)c2c3c(sc2n1)CCC3 +465980,Cc1nc(-n2cnc3ccccc32)c2c3c(sc2n1)CCC3,307.10119,[M+H]+,60.0,val,Cc1nc(-n2cnc3ccccc32)c2c3c(sc2n1)CCC3 +465981,Cc1nc(-n2cnc3ccccc32)c2c3c(sc2n1)CCC3,307.10119,[M+H]+,20.0,val,Cc1nc(-n2cnc3ccccc32)c2c3c(sc2n1)CCC3 +465982,Cn1c2ccccc2c2nnc(SCc3ccccc3)nc21,307.10119,[M+H]+,20.0,val,Cn1c2ccccc2c2nnc(SCc3ccccc3)nc21 +465983,Cn1c2ccccc2c2nnc(SCc3ccccc3)nc21,307.10119,[M+H]+,20.0,val,Cn1c2ccccc2c2nnc(SCc3ccccc3)nc21 +465984,Cn1c2ccccc2c2nnc(SCc3ccccc3)nc21,307.10119,[M+H]+,60.0,val,Cn1c2ccccc2c2nnc(SCc3ccccc3)nc21 +465985,Cn1c2ccccc2c2nnc(SCc3ccccc3)nc21,307.10119,[M+H]+,30.0,val,Cn1c2ccccc2c2nnc(SCc3ccccc3)nc21 +465986,Cn1c2ccccc2c2nnc(SCc3ccccc3)nc21,307.10119,[M+H]+,20.0,val,Cn1c2ccccc2c2nnc(SCc3ccccc3)nc21 +465987,Cc1nc(SCc2nc3ccccc3[nH]2)c2ccccc2n1,307.10119,[M+H]+,20.0,val,Cc1nc(SCc2nc3ccccc3[nH]2)c2ccccc2n1 +465988,Cc1nc(SCc2nc3ccccc3[nH]2)c2ccccc2n1,307.10119,[M+H]+,20.0,val,Cc1nc(SCc2nc3ccccc3[nH]2)c2ccccc2n1 +465989,Cc1nc(SCc2nc3ccccc3[nH]2)c2ccccc2n1,307.10119,[M+H]+,60.0,val,Cc1nc(SCc2nc3ccccc3[nH]2)c2ccccc2n1 +465990,Cc1nc(SCc2nc3ccccc3[nH]2)c2ccccc2n1,307.10119,[M+H]+,30.0,val,Cc1nc(SCc2nc3ccccc3[nH]2)c2ccccc2n1 +465991,Cc1nc(SCc2nc3ccccc3[nH]2)c2ccccc2n1,307.10119,[M+H]+,20.0,val,Cc1nc(SCc2nc3ccccc3[nH]2)c2ccccc2n1 +465992,Cc1nc(SCc2nc3ccccc3[nH]2)c2ccccc2n1,307.10119,[M+H]+,30.0,val,Cc1nc(SCc2nc3ccccc3[nH]2)c2ccccc2n1 +465993,Cc1nc(SCc2nc3ccccc3[nH]2)c2ccccc2n1,307.10119,[M+H]+,60.0,val,Cc1nc(SCc2nc3ccccc3[nH]2)c2ccccc2n1 +465994,Cc1nc(SCc2nc3ccccc3[nH]2)c2ccccc2n1,307.10119,[M+H]+,20.0,val,Cc1nc(SCc2nc3ccccc3[nH]2)c2ccccc2n1 +465995,Cc1cc(C)n(-c2ncnc3sc(-c4ccccc4)cc23)n1,307.10119,[M+H]+,20.0,val,Cc1cc(C)n(-c2ncnc3sc(-c4ccccc4)cc23)n1 +465996,Cc1cc(C)n(-c2ncnc3sc(-c4ccccc4)cc23)n1,307.10119,[M+H]+,20.0,val,Cc1cc(C)n(-c2ncnc3sc(-c4ccccc4)cc23)n1 +465997,Cc1cc(C)n(-c2ncnc3sc(-c4ccccc4)cc23)n1,307.10119,[M+H]+,45.0,val,Cc1cc(C)n(-c2ncnc3sc(-c4ccccc4)cc23)n1 +465998,Cc1cc(C)n(-c2ncnc3sc(-c4ccccc4)cc23)n1,307.10119,[M+H]+,60.0,val,Cc1cc(C)n(-c2ncnc3sc(-c4ccccc4)cc23)n1 +465999,Cc1cc(C)n(-c2ncnc3sc(-c4ccccc4)cc23)n1,307.10119,[M+H]+,20.0,val,Cc1cc(C)n(-c2ncnc3sc(-c4ccccc4)cc23)n1 +466000,Cc1ccc(NC(=O)c2nnn(Cc3ccc(F)cc3)c2N)c(Br)c1,402.03712,[M-H]-,20.0,val,Cc1ccc(NC(=O)c2nnn(Cc3ccc(F)cc3)c2N)c(Br)c1 +466001,Cc1ccc(NC(=O)c2nnn(Cc3ccc(F)cc3)c2N)c(Br)c1,402.03712,[M-H]-,20.0,val,Cc1ccc(NC(=O)c2nnn(Cc3ccc(F)cc3)c2N)c(Br)c1 +466002,Cc1ccc(NC(=O)c2nnn(Cc3ccc(F)cc3)c2N)c(Br)c1,402.03712,[M-H]-,60.0,val,Cc1ccc(NC(=O)c2nnn(Cc3ccc(F)cc3)c2N)c(Br)c1 +466003,Cc1ccc(NC(=O)c2nnn(Cc3ccc(F)cc3)c2N)c(Br)c1,402.03712,[M-H]-,30.0,val,Cc1ccc(NC(=O)c2nnn(Cc3ccc(F)cc3)c2N)c(Br)c1 +466004,Cc1ccc(NC(=O)c2nnn(Cc3ccc(F)cc3)c2N)c(Br)c1,402.03712,[M-H]-,20.0,val,Cc1ccc(NC(=O)c2nnn(Cc3ccc(F)cc3)c2N)c(Br)c1 +466005,Cc1ccc(NC(=O)c2nnn(Cc3ccc(F)cc3)c2N)c(Br)c1,402.03712,[M-H]-,20.0,val,Cc1ccc(NC(=O)c2nnn(Cc3ccc(F)cc3)c2N)c(Br)c1 +466006,Cc1ccc(NC(=O)c2nnn(Cc3ccc(F)cc3)c2N)c(Br)c1,402.03712,[M-H]-,30.0,val,Cc1ccc(NC(=O)c2nnn(Cc3ccc(F)cc3)c2N)c(Br)c1 +466007,Cc1ccc(NC(=O)c2nnn(Cc3ccc(F)cc3)c2N)c(Br)c1,402.03712,[M-H]-,60.0,val,Cc1ccc(NC(=O)c2nnn(Cc3ccc(F)cc3)c2N)c(Br)c1 +466008,Cc1ccc(NC(=O)c2nnn(Cc3ccc(F)cc3)c2N)c(Br)c1,438.0138,[M+Cl]-,20.0,val,Cc1ccc(NC(=O)c2nnn(Cc3ccc(F)cc3)c2N)c(Br)c1 +466009,Cc1ccc(NC(=O)c2nnn(Cc3ccc(F)cc3)c2N)c(Br)c1,438.0138,[M+Cl]-,20.0,val,Cc1ccc(NC(=O)c2nnn(Cc3ccc(F)cc3)c2N)c(Br)c1 +466010,Cc1ccc(NC(=O)c2nnn(Cc3ccc(F)cc3)c2N)c(Br)c1,448.0426,[M+FA]-,20.0,val,Cc1ccc(NC(=O)c2nnn(Cc3ccc(F)cc3)c2N)c(Br)c1 +466011,Cc1ccc(NC(=O)c2nnn(Cc3ccc(F)cc3)c2N)c(Br)c1,448.0426,[M+FA]-,20.0,val,Cc1ccc(NC(=O)c2nnn(Cc3ccc(F)cc3)c2N)c(Br)c1 +466012,Cc1ccc(NC(=O)c2nnn(Cc3ccc(F)cc3)c2N)c(Br)c1,448.0426,[M+FA]-,60.0,val,Cc1ccc(NC(=O)c2nnn(Cc3ccc(F)cc3)c2N)c(Br)c1 +466013,Cc1ccc(NC(=O)c2nnn(Cc3ccc(F)cc3)c2N)c(Br)c1,448.0426,[M+FA]-,15.0,val,Cc1ccc(NC(=O)c2nnn(Cc3ccc(F)cc3)c2N)c(Br)c1 +466014,Cc1ccc(NC(=O)c2nnn(Cc3ccc(F)cc3)c2N)c(Br)c1,448.0426,[M+FA]-,20.0,val,Cc1ccc(NC(=O)c2nnn(Cc3ccc(F)cc3)c2N)c(Br)c1 +466015,Cc1ccc(NC(=O)c2nnn(Cc3ccc(F)cc3)c2N)c(Br)c1,404.05168,[M+H]+,20.0,val,Cc1ccc(NC(=O)c2nnn(Cc3ccc(F)cc3)c2N)c(Br)c1 +466016,Cc1ccc(NC(=O)c2nnn(Cc3ccc(F)cc3)c2N)c(Br)c1,404.05168,[M+H]+,20.0,val,Cc1ccc(NC(=O)c2nnn(Cc3ccc(F)cc3)c2N)c(Br)c1 +466017,Cc1ccc(NC(=O)c2nnn(Cc3ccc(F)cc3)c2N)c(Br)c1,404.05168,[M+H]+,60.0,val,Cc1ccc(NC(=O)c2nnn(Cc3ccc(F)cc3)c2N)c(Br)c1 +466018,Cc1ccc(NC(=O)c2nnn(Cc3ccc(F)cc3)c2N)c(Br)c1,404.05168,[M+H]+,15.0,val,Cc1ccc(NC(=O)c2nnn(Cc3ccc(F)cc3)c2N)c(Br)c1 +466019,Cc1ccc(NC(=O)c2nnn(Cc3ccc(F)cc3)c2N)c(Br)c1,404.05168,[M+H]+,20.0,val,Cc1ccc(NC(=O)c2nnn(Cc3ccc(F)cc3)c2N)c(Br)c1 +466020,CC(Sc1nc2ccccc2[nH]1)C(=O)N/N=C/c1c(O)ccc(Br)c1,417.00263,[M-H]-,20.0,val,CC(Sc1nc2ccccc2[nH]1)C(=O)N/N=C/c1cc(Br)ccc1O +466021,CC(Sc1nc2ccccc2[nH]1)C(=O)N/N=C/c1c(O)ccc(Br)c1,417.00263,[M-H]-,20.0,val,CC(Sc1nc2ccccc2[nH]1)C(=O)N/N=C/c1cc(Br)ccc1O +466022,CC(Sc1nc2ccccc2[nH]1)C(=O)N/N=C/c1c(O)ccc(Br)c1,417.00263,[M-H]-,60.0,val,CC(Sc1nc2ccccc2[nH]1)C(=O)N/N=C/c1cc(Br)ccc1O +466023,CC(Sc1nc2ccccc2[nH]1)C(=O)N/N=C/c1c(O)ccc(Br)c1,417.00263,[M-H]-,15.0,val,CC(Sc1nc2ccccc2[nH]1)C(=O)N/N=C/c1cc(Br)ccc1O +466024,CC(Sc1nc2ccccc2[nH]1)C(=O)N/N=C/c1c(O)ccc(Br)c1,417.00263,[M-H]-,20.0,val,CC(Sc1nc2ccccc2[nH]1)C(=O)N/N=C/c1cc(Br)ccc1O +466025,CC(Sc1nc2ccccc2[nH]1)C(=O)N/N=C/c1c(O)ccc(Br)c1,419.01718,[M+H]+,20.0,val,CC(Sc1nc2ccccc2[nH]1)C(=O)N/N=C/c1cc(Br)ccc1O +466026,CC(Sc1nc2ccccc2[nH]1)C(=O)N/N=C/c1c(O)ccc(Br)c1,419.01718,[M+H]+,20.0,val,CC(Sc1nc2ccccc2[nH]1)C(=O)N/N=C/c1cc(Br)ccc1O +466027,CC(Sc1nc2ccccc2[nH]1)C(=O)N/N=C/c1c(O)ccc(Br)c1,419.01718,[M+H]+,60.0,val,CC(Sc1nc2ccccc2[nH]1)C(=O)N/N=C/c1cc(Br)ccc1O +466028,CC(Sc1nc2ccccc2[nH]1)C(=O)N/N=C/c1c(O)ccc(Br)c1,419.01718,[M+H]+,30.0,val,CC(Sc1nc2ccccc2[nH]1)C(=O)N/N=C/c1cc(Br)ccc1O +466029,CC(Sc1nc2ccccc2[nH]1)C(=O)N/N=C/c1c(O)ccc(Br)c1,419.01718,[M+H]+,20.0,val,CC(Sc1nc2ccccc2[nH]1)C(=O)N/N=C/c1cc(Br)ccc1O +466030,Cn1cc(Br)c(C(=O)Nc2c(C(N)=O)cc(Cc3ccccc3)s2)n1,417.00263,[M-H]-,20.0,val,Cn1cc(Br)c(C(=O)Nc2sc(Cc3ccccc3)cc2C(N)=O)n1 +466031,Cn1cc(Br)c(C(=O)Nc2c(C(N)=O)cc(Cc3ccccc3)s2)n1,417.00263,[M-H]-,20.0,val,Cn1cc(Br)c(C(=O)Nc2sc(Cc3ccccc3)cc2C(N)=O)n1 +466032,Cn1cc(Br)c(C(=O)Nc2c(C(N)=O)cc(Cc3ccccc3)s2)n1,417.00263,[M-H]-,60.0,val,Cn1cc(Br)c(C(=O)Nc2sc(Cc3ccccc3)cc2C(N)=O)n1 +466033,Cn1cc(Br)c(C(=O)Nc2c(C(N)=O)cc(Cc3ccccc3)s2)n1,417.00263,[M-H]-,30.0,val,Cn1cc(Br)c(C(=O)Nc2sc(Cc3ccccc3)cc2C(N)=O)n1 +466034,Cn1cc(Br)c(C(=O)Nc2c(C(N)=O)cc(Cc3ccccc3)s2)n1,417.00263,[M-H]-,20.0,val,Cn1cc(Br)c(C(=O)Nc2sc(Cc3ccccc3)cc2C(N)=O)n1 +466035,CCc1ccc(NC(=O)COC(=O)c2c(F)cccc2F)cc1,320.10928,[M+H]+,15.0,val,CCc1ccc(NC(=O)COC(=O)c2c(F)cccc2F)cc1 +466036,CCc1ccc(NC(=O)COC(=O)c2c(F)cccc2F)cc1,320.10928,[M+H]+,15.0,val,CCc1ccc(NC(=O)COC(=O)c2c(F)cccc2F)cc1 +466037,CCc1ccc(NC(=O)COC(=O)c2c(F)cccc2F)cc1,320.10928,[M+H]+,60.0,val,CCc1ccc(NC(=O)COC(=O)c2c(F)cccc2F)cc1 +466038,CCc1ccc(NC(=O)COC(=O)c2c(F)cccc2F)cc1,320.10928,[M+H]+,20.0,val,CCc1ccc(NC(=O)COC(=O)c2c(F)cccc2F)cc1 +466039,CCc1ccc(NC(=O)COC(=O)c2c(F)cccc2F)cc1,320.10928,[M+H]+,15.0,val,CCc1ccc(NC(=O)COC(=O)c2c(F)cccc2F)cc1 +466040,CC(O)(CNC(=O)c1ccc(F)cc1F)c1ccc2c(c1)OCO2,334.08964,[M-H]-,20.0,val,CC(O)(CNC(=O)c1ccc(F)cc1F)c1ccc2c(c1)OCO2 +466041,CC(O)(CNC(=O)c1ccc(F)cc1F)c1ccc2c(c1)OCO2,334.08964,[M-H]-,20.0,val,CC(O)(CNC(=O)c1ccc(F)cc1F)c1ccc2c(c1)OCO2 +466042,CC(O)(CNC(=O)c1ccc(F)cc1F)c1ccc2c(c1)OCO2,334.08964,[M-H]-,60.0,val,CC(O)(CNC(=O)c1ccc(F)cc1F)c1ccc2c(c1)OCO2 +466043,CC(O)(CNC(=O)c1ccc(F)cc1F)c1ccc2c(c1)OCO2,334.08964,[M-H]-,30.0,val,CC(O)(CNC(=O)c1ccc(F)cc1F)c1ccc2c(c1)OCO2 +466044,CC(O)(CNC(=O)c1ccc(F)cc1F)c1ccc2c(c1)OCO2,334.08964,[M-H]-,20.0,val,CC(O)(CNC(=O)c1ccc(F)cc1F)c1ccc2c(c1)OCO2 +466045,CC(O)(CNC(=O)c1ccc(F)cc1F)c1ccc2c(c1)OCO2,370.06632,[M+Cl]-,20.0,val,CC(O)(CNC(=O)c1ccc(F)cc1F)c1ccc2c(c1)OCO2 +466046,CC(O)(CNC(=O)c1ccc(F)cc1F)c1ccc2c(c1)OCO2,380.09512,[M+FA]-,20.0,val,CC(O)(CNC(=O)c1ccc(F)cc1F)c1ccc2c(c1)OCO2 +466047,CC(O)(CNC(=O)c1ccc(F)cc1F)c1ccc2c(c1)OCO2,380.09512,[M+FA]-,20.0,val,CC(O)(CNC(=O)c1ccc(F)cc1F)c1ccc2c(c1)OCO2 +466048,CC(O)(CNC(=O)c1ccc(F)cc1F)c1ccc2c(c1)OCO2,380.09512,[M+FA]-,60.0,val,CC(O)(CNC(=O)c1ccc(F)cc1F)c1ccc2c(c1)OCO2 +466049,CC(O)(CNC(=O)c1ccc(F)cc1F)c1ccc2c(c1)OCO2,380.09512,[M+FA]-,15.0,val,CC(O)(CNC(=O)c1ccc(F)cc1F)c1ccc2c(c1)OCO2 +466050,CC(O)(CNC(=O)c1ccc(F)cc1F)c1ccc2c(c1)OCO2,380.09512,[M+FA]-,20.0,val,CC(O)(CNC(=O)c1ccc(F)cc1F)c1ccc2c(c1)OCO2 +466051,CC(O)(CNC(=O)c1ccc(F)cc1F)c1ccc2c(c1)OCO2,380.09512,[M+FA]-,20.0,val,CC(O)(CNC(=O)c1ccc(F)cc1F)c1ccc2c(c1)OCO2 +466052,CC(O)(CNC(=O)c1ccc(F)cc1F)c1ccc2c(c1)OCO2,380.09512,[M+FA]-,15.0,val,CC(O)(CNC(=O)c1ccc(F)cc1F)c1ccc2c(c1)OCO2 +466053,CC(O)(CNC(=O)c1ccc(F)cc1F)c1ccc2c(c1)OCO2,380.09512,[M+FA]-,60.0,val,CC(O)(CNC(=O)c1ccc(F)cc1F)c1ccc2c(c1)OCO2 +466054,Cc1ccc(-n2cnc(N)c2C(=O)c2ccccc2)cc1,278.12879,[M+H]+,20.0,val,Cc1ccc(-n2cnc(N)c2C(=O)c2ccccc2)cc1 +466055,Cc1ccc(-n2cnc(N)c2C(=O)c2ccccc2)cc1,278.12879,[M+H]+,20.0,val,Cc1ccc(-n2cnc(N)c2C(=O)c2ccccc2)cc1 +466056,Cc1ccc(-n2cnc(N)c2C(=O)c2ccccc2)cc1,278.12879,[M+H]+,45.0,val,Cc1ccc(-n2cnc(N)c2C(=O)c2ccccc2)cc1 +466057,Cc1ccc(-n2cnc(N)c2C(=O)c2ccccc2)cc1,278.12879,[M+H]+,60.0,val,Cc1ccc(-n2cnc(N)c2C(=O)c2ccccc2)cc1 +466058,Cc1ccc(-n2cnc(N)c2C(=O)c2ccccc2)cc1,278.12879,[M+H]+,20.0,val,Cc1ccc(-n2cnc(N)c2C(=O)c2ccccc2)cc1 +466059,Cc1ccc(-n2cnc(N)c2C(=O)c2ccccc2)cc1,278.12879,[M+H]+,20.0,val,Cc1ccc(-n2cnc(N)c2C(=O)c2ccccc2)cc1 +466060,Cc1ccc(-n2cnc(N)c2C(=O)c2ccccc2)cc1,278.12879,[M+H]+,60.0,val,Cc1ccc(-n2cnc(N)c2C(=O)c2ccccc2)cc1 +466061,Cc1ccc(-n2cnc(N)c2C(=O)c2ccccc2)cc1,278.12879,[M+H]+,45.0,val,Cc1ccc(-n2cnc(N)c2C(=O)c2ccccc2)cc1 +466062,O=C(NCC(C(=O)O)c1ccccc1)c1c2ccccn2nc1,308.10406,[M-H]-,20.0,val,O=C(NCC(C(=O)O)c1ccccc1)c1cnn2ccccc12 +466063,O=C(NCC(C(=O)O)c1ccccc1)c1c2ccccn2nc1,308.10406,[M-H]-,20.0,val,O=C(NCC(C(=O)O)c1ccccc1)c1cnn2ccccc12 +466064,O=C(NCC(C(=O)O)c1ccccc1)c1c2ccccn2nc1,308.10406,[M-H]-,60.0,val,O=C(NCC(C(=O)O)c1ccccc1)c1cnn2ccccc12 +466065,O=C(NCC(C(=O)O)c1ccccc1)c1c2ccccn2nc1,308.10406,[M-H]-,15.0,val,O=C(NCC(C(=O)O)c1ccccc1)c1cnn2ccccc12 +466066,O=C(NCC(C(=O)O)c1ccccc1)c1c2ccccn2nc1,308.10406,[M-H]-,20.0,val,O=C(NCC(C(=O)O)c1ccccc1)c1cnn2ccccc12 +466067,Cc1cc2c(cc1)C(=O)N(C(C)C(=O)Nc1cnccc1)C2=O,308.10406,[M-H]-,20.0,val,Cc1ccc2c(c1)C(=O)N(C(C)C(=O)Nc1cccnc1)C2=O +466068,Cc1cc2c(cc1)C(=O)N(C(C)C(=O)Nc1cnccc1)C2=O,308.10406,[M-H]-,20.0,val,Cc1ccc2c(c1)C(=O)N(C(C)C(=O)Nc1cccnc1)C2=O +466069,Cc1cc2c(cc1)C(=O)N(C(C)C(=O)Nc1cnccc1)C2=O,308.10406,[M-H]-,60.0,val,Cc1ccc2c(c1)C(=O)N(C(C)C(=O)Nc1cccnc1)C2=O +466070,Cc1cc2c(cc1)C(=O)N(C(C)C(=O)Nc1cnccc1)C2=O,308.10406,[M-H]-,30.0,val,Cc1ccc2c(c1)C(=O)N(C(C)C(=O)Nc1cccnc1)C2=O +466071,Cc1cc2c(cc1)C(=O)N(C(C)C(=O)Nc1cnccc1)C2=O,308.10406,[M-H]-,20.0,val,Cc1ccc2c(c1)C(=O)N(C(C)C(=O)Nc1cccnc1)C2=O +466072,Cc1cc2c(cc1)C(=O)N(C(C)C(=O)Nc1cnccc1)C2=O,308.10406,[M-H]-,60.0,val,Cc1ccc2c(c1)C(=O)N(C(C)C(=O)Nc1cccnc1)C2=O +466073,Cc1cc2c(cc1)C(=O)N(C(C)C(=O)Nc1cnccc1)C2=O,308.10406,[M-H]-,30.0,val,Cc1ccc2c(c1)C(=O)N(C(C)C(=O)Nc1cccnc1)C2=O +466074,Cc1cc2c(cc1)C(=O)N(C(C)C(=O)Nc1cnccc1)C2=O,308.10406,[M-H]-,20.0,val,Cc1ccc2c(c1)C(=O)N(C(C)C(=O)Nc1cccnc1)C2=O +466075,Cc1cc2c(cc1)C(=O)N(C(C)C(=O)Nc1cnccc1)C2=O,310.11862,[M+H]+,20.0,val,Cc1ccc2c(c1)C(=O)N(C(C)C(=O)Nc1cccnc1)C2=O +466076,Cc1cc2c(cc1)C(=O)N(C(C)C(=O)Nc1cnccc1)C2=O,310.11862,[M+H]+,20.0,val,Cc1ccc2c(c1)C(=O)N(C(C)C(=O)Nc1cccnc1)C2=O +466077,Cc1cc2c(cc1)C(=O)N(C(C)C(=O)Nc1cnccc1)C2=O,310.11862,[M+H]+,60.0,val,Cc1ccc2c(c1)C(=O)N(C(C)C(=O)Nc1cccnc1)C2=O +466078,Cc1cc2c(cc1)C(=O)N(C(C)C(=O)Nc1cnccc1)C2=O,310.11862,[M+H]+,30.0,val,Cc1ccc2c(c1)C(=O)N(C(C)C(=O)Nc1cccnc1)C2=O +466079,Cc1cc2c(cc1)C(=O)N(C(C)C(=O)Nc1cnccc1)C2=O,310.11862,[M+H]+,20.0,val,Cc1ccc2c(c1)C(=O)N(C(C)C(=O)Nc1cccnc1)C2=O +466080,O=C(NCC(C(=O)O)c1ccccc1)c1c2ccccn2nc1,310.11862,[M+H]+,20.0,val,O=C(NCC(C(=O)O)c1ccccc1)c1cnn2ccccc12 +466081,O=C(NCC(C(=O)O)c1ccccc1)c1c2ccccn2nc1,310.11862,[M+H]+,20.0,val,O=C(NCC(C(=O)O)c1ccccc1)c1cnn2ccccc12 +466082,O=C(NCC(C(=O)O)c1ccccc1)c1c2ccccn2nc1,310.11862,[M+H]+,60.0,val,O=C(NCC(C(=O)O)c1ccccc1)c1cnn2ccccc12 +466083,O=C(NCC(C(=O)O)c1ccccc1)c1c2ccccn2nc1,310.11862,[M+H]+,15.0,val,O=C(NCC(C(=O)O)c1ccccc1)c1cnn2ccccc12 +466084,O=C(NCC(C(=O)O)c1ccccc1)c1c2ccccn2nc1,310.11862,[M+H]+,20.0,val,O=C(NCC(C(=O)O)c1ccccc1)c1cnn2ccccc12 +466085,COc1ccc(NC(=O)c2cnc3c(C)cccn3c2=O)cc1,310.11862,[M+H]+,30.0,val,COc1ccc(NC(=O)c2cnc3c(C)cccn3c2=O)cc1 +466086,COc1ccc(NC(=O)c2cnc3c(C)cccn3c2=O)cc1,310.11862,[M+H]+,30.0,val,COc1ccc(NC(=O)c2cnc3c(C)cccn3c2=O)cc1 +466087,COc1ccc(NC(=O)c2cnc3c(C)cccn3c2=O)cc1,310.11862,[M+H]+,60.0,val,COc1ccc(NC(=O)c2cnc3c(C)cccn3c2=O)cc1 +466088,COc1ccc(NC(=O)c2cnc3c(C)cccn3c2=O)cc1,310.11862,[M+H]+,20.0,val,COc1ccc(NC(=O)c2cnc3c(C)cccn3c2=O)cc1 +466089,COc1ccc(NC(=O)c2cnc3c(C)cccn3c2=O)cc1,310.11862,[M+H]+,30.0,val,COc1ccc(NC(=O)c2cnc3c(C)cccn3c2=O)cc1 +466090,COc1ccc(C2(c3nc(-c4c[nH]c(=O)cc4)no3)CC2)cc1,308.10406,[M-H]-,20.0,val,COc1ccc(C2(c3nc(-c4ccc(=O)[nH]c4)no3)CC2)cc1 +466091,COc1ccc(C2(c3nc(-c4c[nH]c(=O)cc4)no3)CC2)cc1,308.10406,[M-H]-,20.0,val,COc1ccc(C2(c3nc(-c4ccc(=O)[nH]c4)no3)CC2)cc1 +466092,COc1ccc(C2(c3nc(-c4c[nH]c(=O)cc4)no3)CC2)cc1,308.10406,[M-H]-,20.0,val,COc1ccc(C2(c3nc(-c4ccc(=O)[nH]c4)no3)CC2)cc1 +466093,COc1c(C(=O)NCc2cc(-c3ccco3)ncc2)cccn1,310.11862,[M+H]+,20.0,val,COc1ncccc1C(=O)NCc1ccnc(-c2ccco2)c1 +466094,COc1c(C(=O)NCc2cc(-c3ccco3)ncc2)cccn1,310.11862,[M+H]+,20.0,val,COc1ncccc1C(=O)NCc1ccnc(-c2ccco2)c1 +466095,COc1c(C(=O)NCc2cc(-c3ccco3)ncc2)cccn1,310.11862,[M+H]+,60.0,val,COc1ncccc1C(=O)NCc1ccnc(-c2ccco2)c1 +466096,COc1c(C(=O)NCc2cc(-c3ccco3)ncc2)cccn1,310.11862,[M+H]+,20.0,val,COc1ncccc1C(=O)NCc1ccnc(-c2ccco2)c1 +466097,COc1c(C(=O)NCc2cc(-c3ccco3)ncc2)cccn1,310.11862,[M+H]+,45.0,val,COc1ncccc1C(=O)NCc1ccnc(-c2ccco2)c1 +466098,COc1c(C(=O)NCc2cc(-c3ccco3)ncc2)cccn1,310.11862,[M+H]+,60.0,val,COc1ncccc1C(=O)NCc1ccnc(-c2ccco2)c1 +466099,COc1c(C(=O)NCc2cc(-c3ccco3)ncc2)cccn1,310.11862,[M+H]+,20.0,val,COc1ncccc1C(=O)NCc1ccnc(-c2ccco2)c1 +466100,COc1c(C(=O)NCc2cc(-c3ccco3)ncc2)cccn1,310.11862,[M+H]+,45.0,val,COc1ncccc1C(=O)NCc1ccnc(-c2ccco2)c1 +466101,COc1ccc(C2(c3nc(-c4c[nH]c(=O)cc4)no3)CC2)cc1,310.11862,[M+H]+,20.0,val,COc1ccc(C2(c3nc(-c4ccc(=O)[nH]c4)no3)CC2)cc1 +466102,COc1ccc(C2(c3nc(-c4c[nH]c(=O)cc4)no3)CC2)cc1,310.11862,[M+H]+,20.0,val,COc1ccc(C2(c3nc(-c4ccc(=O)[nH]c4)no3)CC2)cc1 +466103,COc1ccc(C2(c3nc(-c4c[nH]c(=O)cc4)no3)CC2)cc1,310.11862,[M+H]+,60.0,val,COc1ccc(C2(c3nc(-c4ccc(=O)[nH]c4)no3)CC2)cc1 +466104,COc1ccc(C2(c3nc(-c4c[nH]c(=O)cc4)no3)CC2)cc1,310.11862,[M+H]+,20.0,val,COc1ccc(C2(c3nc(-c4ccc(=O)[nH]c4)no3)CC2)cc1 +466105,COc1ccc(C2(c3nc(-c4c[nH]c(=O)cc4)no3)CC2)cc1,310.11862,[M+H]+,45.0,val,COc1ccc(C2(c3nc(-c4ccc(=O)[nH]c4)no3)CC2)cc1 +466106,COc1ccc(-c2cc(CNC(=O)c3ccncc3)no2)cc1,308.10406,[M-H]-,20.0,val,COc1ccc(-c2cc(CNC(=O)c3ccncc3)no2)cc1 +466107,COc1ccc(-c2cc(CNC(=O)c3ccncc3)no2)cc1,308.10406,[M-H]-,20.0,val,COc1ccc(-c2cc(CNC(=O)c3ccncc3)no2)cc1 +466108,COc1ccc(-c2cc(CNC(=O)c3ccncc3)no2)cc1,308.10406,[M-H]-,60.0,val,COc1ccc(-c2cc(CNC(=O)c3ccncc3)no2)cc1 +466109,COc1ccc(-c2cc(CNC(=O)c3ccncc3)no2)cc1,308.10406,[M-H]-,15.0,val,COc1ccc(-c2cc(CNC(=O)c3ccncc3)no2)cc1 +466110,COc1ccc(-c2cc(CNC(=O)c3ccncc3)no2)cc1,308.10406,[M-H]-,20.0,val,COc1ccc(-c2cc(CNC(=O)c3ccncc3)no2)cc1 +466111,O=C(CCn1c(=O)oc2ccccc21)N/N=C/c1ccccc1,308.10406,[M-H]-,20.0,val,O=C(CCn1c(=O)oc2ccccc21)N/N=C/c1ccccc1 +466112,O=C(CCn1c(=O)oc2ccccc21)N/N=C/c1ccccc1,308.10406,[M-H]-,20.0,val,O=C(CCn1c(=O)oc2ccccc21)N/N=C/c1ccccc1 +466113,O=C(CCn1c(=O)oc2ccccc21)N/N=C/c1ccccc1,308.10406,[M-H]-,30.0,val,O=C(CCn1c(=O)oc2ccccc21)N/N=C/c1ccccc1 +466114,O=C(CCn1c(=O)oc2ccccc21)N/N=C/c1ccccc1,308.10406,[M-H]-,60.0,val,O=C(CCn1c(=O)oc2ccccc21)N/N=C/c1ccccc1 +466115,O=C(CCn1c(=O)oc2ccccc21)N/N=C/c1ccccc1,308.10406,[M-H]-,20.0,val,O=C(CCn1c(=O)oc2ccccc21)N/N=C/c1ccccc1 +466116,O=C(CCn1c(=O)oc2ccccc21)N/N=C/c1ccccc1,308.10406,[M-H]-,45.0,val,O=C(CCn1c(=O)oc2ccccc21)N/N=C/c1ccccc1 +466117,O=C(CCn1c(=O)oc2ccccc21)N/N=C/c1ccccc1,308.10406,[M-H]-,20.0,val,O=C(CCn1c(=O)oc2ccccc21)N/N=C/c1ccccc1 +466118,O=C(CCn1c(=O)oc2ccccc21)N/N=C/c1ccccc1,308.10406,[M-H]-,60.0,val,O=C(CCn1c(=O)oc2ccccc21)N/N=C/c1ccccc1 +466119,O=C(CCn1c(=O)oc2ccccc21)N/N=C/c1ccccc1,344.08074,[M+Cl]-,20.0,val,O=C(CCn1c(=O)oc2ccccc21)N/N=C/c1ccccc1 +466120,O=C(CCn1c(=O)oc2ccccc21)N/N=C/c1ccccc1,344.08074,[M+Cl]-,20.0,val,O=C(CCn1c(=O)oc2ccccc21)N/N=C/c1ccccc1 +466121,O=C(CCn1c(=O)oc2ccccc21)N/N=C/c1ccccc1,344.08074,[M+Cl]-,15.0,val,O=C(CCn1c(=O)oc2ccccc21)N/N=C/c1ccccc1 +466122,O=C(CCn1c(=O)oc2ccccc21)N/N=C/c1ccccc1,344.08074,[M+Cl]-,20.0,val,O=C(CCn1c(=O)oc2ccccc21)N/N=C/c1ccccc1 +466123,O=C(CCn1c(=O)oc2ccccc21)N/N=C/c1ccccc1,354.10954,[M+FA]-,20.0,val,O=C(CCn1c(=O)oc2ccccc21)N/N=C/c1ccccc1 +466124,O=C(CCn1c(=O)oc2ccccc21)N/N=C/c1ccccc1,354.10954,[M+FA]-,20.0,val,O=C(CCn1c(=O)oc2ccccc21)N/N=C/c1ccccc1 +466125,O=C(CCn1c(=O)oc2ccccc21)N/N=C/c1ccccc1,354.10954,[M+FA]-,15.0,val,O=C(CCn1c(=O)oc2ccccc21)N/N=C/c1ccccc1 +466126,O=C(CCn1c(=O)oc2ccccc21)N/N=C/c1ccccc1,354.10954,[M+FA]-,20.0,val,O=C(CCn1c(=O)oc2ccccc21)N/N=C/c1ccccc1 +466127,Cc1ccc2nc(C(=O)NCc3ccc4c(c3)OCO4)cn2c1,310.11862,[M+H]+,20.0,val,Cc1ccc2nc(C(=O)NCc3ccc4c(c3)OCO4)cn2c1 +466128,Cc1ccc2nc(C(=O)NCc3ccc4c(c3)OCO4)cn2c1,310.11862,[M+H]+,20.0,val,Cc1ccc2nc(C(=O)NCc3ccc4c(c3)OCO4)cn2c1 +466129,Cc1ccc2nc(C(=O)NCc3ccc4c(c3)OCO4)cn2c1,310.11862,[M+H]+,60.0,val,Cc1ccc2nc(C(=O)NCc3ccc4c(c3)OCO4)cn2c1 +466130,Cc1ccc2nc(C(=O)NCc3ccc4c(c3)OCO4)cn2c1,310.11862,[M+H]+,15.0,val,Cc1ccc2nc(C(=O)NCc3ccc4c(c3)OCO4)cn2c1 +466131,Cc1ccc2nc(C(=O)NCc3ccc4c(c3)OCO4)cn2c1,310.11862,[M+H]+,20.0,val,Cc1ccc2nc(C(=O)NCc3ccc4c(c3)OCO4)cn2c1 +466132,Cn1nc(CNC(=O)c2ccc3c(c2)OCO3)c2ccccc21,310.11862,[M+H]+,20.0,val,Cn1nc(CNC(=O)c2ccc3c(c2)OCO3)c2ccccc21 +466133,Cn1nc(CNC(=O)c2ccc3c(c2)OCO3)c2ccccc21,310.11862,[M+H]+,20.0,val,Cn1nc(CNC(=O)c2ccc3c(c2)OCO3)c2ccccc21 +466134,Cn1nc(CNC(=O)c2ccc3c(c2)OCO3)c2ccccc21,310.11862,[M+H]+,60.0,val,Cn1nc(CNC(=O)c2ccc3c(c2)OCO3)c2ccccc21 +466135,Cn1nc(CNC(=O)c2ccc3c(c2)OCO3)c2ccccc21,310.11862,[M+H]+,15.0,val,Cn1nc(CNC(=O)c2ccc3c(c2)OCO3)c2ccccc21 +466136,Cn1nc(CNC(=O)c2ccc3c(c2)OCO3)c2ccccc21,310.11862,[M+H]+,20.0,val,Cn1nc(CNC(=O)c2ccc3c(c2)OCO3)c2ccccc21 +466137,COc1ccccc1NC(=O)c1cnc2ccc(C)cn2c1=O,310.11862,[M+H]+,20.0,val,COc1ccccc1NC(=O)c1cnc2ccc(C)cn2c1=O +466138,COc1ccccc1NC(=O)c1cnc2ccc(C)cn2c1=O,310.11862,[M+H]+,20.0,val,COc1ccccc1NC(=O)c1cnc2ccc(C)cn2c1=O +466139,COc1ccccc1NC(=O)c1cnc2ccc(C)cn2c1=O,310.11862,[M+H]+,45.0,val,COc1ccccc1NC(=O)c1cnc2ccc(C)cn2c1=O +466140,COc1ccccc1NC(=O)c1cnc2ccc(C)cn2c1=O,310.11862,[M+H]+,60.0,val,COc1ccccc1NC(=O)c1cnc2ccc(C)cn2c1=O +466141,COc1ccccc1NC(=O)c1cnc2ccc(C)cn2c1=O,310.11862,[M+H]+,20.0,val,COc1ccccc1NC(=O)c1cnc2ccc(C)cn2c1=O +466142,O=C(CCn1c(=O)oc2ccccc21)N/N=C/c1ccccc1,310.11862,[M+H]+,20.0,val,O=C(CCn1c(=O)oc2ccccc21)N/N=C/c1ccccc1 +466143,O=C(CCn1c(=O)oc2ccccc21)N/N=C/c1ccccc1,310.11862,[M+H]+,20.0,val,O=C(CCn1c(=O)oc2ccccc21)N/N=C/c1ccccc1 +466144,O=C(CCn1c(=O)oc2ccccc21)N/N=C/c1ccccc1,310.11862,[M+H]+,60.0,val,O=C(CCn1c(=O)oc2ccccc21)N/N=C/c1ccccc1 +466145,O=C(CCn1c(=O)oc2ccccc21)N/N=C/c1ccccc1,310.11862,[M+H]+,15.0,val,O=C(CCn1c(=O)oc2ccccc21)N/N=C/c1ccccc1 +466146,O=C(CCn1c(=O)oc2ccccc21)N/N=C/c1ccccc1,310.11862,[M+H]+,20.0,val,O=C(CCn1c(=O)oc2ccccc21)N/N=C/c1ccccc1 +466147,O=C(CCn1c(=O)oc2ccccc21)N/N=C/c1ccccc1,310.11862,[M+H]+,20.0,val,O=C(CCn1c(=O)oc2ccccc21)N/N=C/c1ccccc1 +466148,O=C(CCn1c(=O)oc2ccccc21)N/N=C/c1ccccc1,310.11862,[M+H]+,15.0,val,O=C(CCn1c(=O)oc2ccccc21)N/N=C/c1ccccc1 +466149,O=C(CCn1c(=O)oc2ccccc21)N/N=C/c1ccccc1,310.11862,[M+H]+,60.0,val,O=C(CCn1c(=O)oc2ccccc21)N/N=C/c1ccccc1 +466150,O=C1c2ccccc2C(=O)N1CCn1nc(C2CC2)ccc1=O,310.11862,[M+H]+,20.0,val,O=C1c2ccccc2C(=O)N1CCn1nc(C2CC2)ccc1=O +466151,O=C1c2ccccc2C(=O)N1CCn1nc(C2CC2)ccc1=O,310.11862,[M+H]+,20.0,val,O=C1c2ccccc2C(=O)N1CCn1nc(C2CC2)ccc1=O +466152,O=C1c2ccccc2C(=O)N1CCn1nc(C2CC2)ccc1=O,310.11862,[M+H]+,60.0,val,O=C1c2ccccc2C(=O)N1CCn1nc(C2CC2)ccc1=O +466153,O=C1c2ccccc2C(=O)N1CCn1nc(C2CC2)ccc1=O,310.11862,[M+H]+,30.0,val,O=C1c2ccccc2C(=O)N1CCn1nc(C2CC2)ccc1=O +466154,O=C1c2ccccc2C(=O)N1CCn1nc(C2CC2)ccc1=O,310.11862,[M+H]+,20.0,val,O=C1c2ccccc2C(=O)N1CCn1nc(C2CC2)ccc1=O +466155,O=C1c2ccccc2C(=O)N1CCn1nc(C2CC2)ccc1=O,310.11862,[M+H]+,30.0,val,O=C1c2ccccc2C(=O)N1CCn1nc(C2CC2)ccc1=O +466156,O=C1c2ccccc2C(=O)N1CCn1nc(C2CC2)ccc1=O,310.11862,[M+H]+,60.0,val,O=C1c2ccccc2C(=O)N1CCn1nc(C2CC2)ccc1=O +466157,O=C1c2ccccc2C(=O)N1CCn1nc(C2CC2)ccc1=O,310.11862,[M+H]+,20.0,val,O=C1c2ccccc2C(=O)N1CCn1nc(C2CC2)ccc1=O +466158,COc1ccc(C2(c3nc(-c4ccc(=O)[nH]c4)no3)CC2)cc1,310.11862,[M+H]+,20.0,val,COc1ccc(C2(c3nc(-c4ccc(=O)[nH]c4)no3)CC2)cc1 +466159,COc1ccc(C2(c3nc(-c4ccc(=O)[nH]c4)no3)CC2)cc1,310.11862,[M+H]+,20.0,val,COc1ccc(C2(c3nc(-c4ccc(=O)[nH]c4)no3)CC2)cc1 +466160,COc1ccc(C2(c3nc(-c4ccc(=O)[nH]c4)no3)CC2)cc1,310.11862,[M+H]+,45.0,val,COc1ccc(C2(c3nc(-c4ccc(=O)[nH]c4)no3)CC2)cc1 +466161,COc1ccc(C2(c3nc(-c4ccc(=O)[nH]c4)no3)CC2)cc1,310.11862,[M+H]+,60.0,val,COc1ccc(C2(c3nc(-c4ccc(=O)[nH]c4)no3)CC2)cc1 +466162,COc1ccc(C2(c3nc(-c4ccc(=O)[nH]c4)no3)CC2)cc1,310.11862,[M+H]+,20.0,val,COc1ccc(C2(c3nc(-c4ccc(=O)[nH]c4)no3)CC2)cc1 +466163,COc1ccc(C2(c3nc(-c4ccc(=O)[nH]c4)no3)CC2)cc1,310.11862,[M+H]+,45.0,val,COc1ccc(C2(c3nc(-c4ccc(=O)[nH]c4)no3)CC2)cc1 +466164,COc1ccc(C2(c3nc(-c4ccc(=O)[nH]c4)no3)CC2)cc1,310.11862,[M+H]+,60.0,val,COc1ccc(C2(c3nc(-c4ccc(=O)[nH]c4)no3)CC2)cc1 +466165,COc1ccc(C2(c3nc(-c4ccc(=O)[nH]c4)no3)CC2)cc1,310.11862,[M+H]+,20.0,val,COc1ccc(C2(c3nc(-c4ccc(=O)[nH]c4)no3)CC2)cc1 +466166,Cn1cccc(C(=O)NCc2cc(-c3ccccc3)on2)c1=O,310.11862,[M+H]+,20.0,val,Cn1cccc(C(=O)NCc2cc(-c3ccccc3)on2)c1=O +466167,Cn1cccc(C(=O)NCc2cc(-c3ccccc3)on2)c1=O,310.11862,[M+H]+,20.0,val,Cn1cccc(C(=O)NCc2cc(-c3ccccc3)on2)c1=O +466168,Cn1cccc(C(=O)NCc2cc(-c3ccccc3)on2)c1=O,310.11862,[M+H]+,60.0,val,Cn1cccc(C(=O)NCc2cc(-c3ccccc3)on2)c1=O +466169,Cn1cccc(C(=O)NCc2cc(-c3ccccc3)on2)c1=O,310.11862,[M+H]+,30.0,val,Cn1cccc(C(=O)NCc2cc(-c3ccccc3)on2)c1=O +466170,Cn1cccc(C(=O)NCc2cc(-c3ccccc3)on2)c1=O,310.11862,[M+H]+,20.0,val,Cn1cccc(C(=O)NCc2cc(-c3ccccc3)on2)c1=O +466171,Cn1cccc(C(=O)NCc2cc(-c3ccccc3)on2)c1=O,310.11862,[M+H]+,60.0,val,Cn1cccc(C(=O)NCc2cc(-c3ccccc3)on2)c1=O +466172,Cn1cccc(C(=O)NCc2cc(-c3ccccc3)on2)c1=O,310.11862,[M+H]+,20.0,val,Cn1cccc(C(=O)NCc2cc(-c3ccccc3)on2)c1=O +466173,Cn1cccc(C(=O)NCc2cc(-c3ccccc3)on2)c1=O,310.11862,[M+H]+,30.0,val,Cn1cccc(C(=O)NCc2cc(-c3ccccc3)on2)c1=O +466174,O=C1CC(c2noc(-c3ccco3)n2)CN1Cc1ccccc1,310.11862,[M+H]+,30.0,val,O=C1CC(c2noc(-c3ccco3)n2)CN1Cc1ccccc1 +466175,O=C1CC(c2noc(-c3ccco3)n2)CN1Cc1ccccc1,310.11862,[M+H]+,30.0,val,O=C1CC(c2noc(-c3ccco3)n2)CN1Cc1ccccc1 +466176,O=C1CC(c2noc(-c3ccco3)n2)CN1Cc1ccccc1,310.11862,[M+H]+,20.0,val,O=C1CC(c2noc(-c3ccco3)n2)CN1Cc1ccccc1 +466177,O=C1CC(c2noc(-c3ccco3)n2)CN1Cc1ccccc1,310.11862,[M+H]+,60.0,val,O=C1CC(c2noc(-c3ccco3)n2)CN1Cc1ccccc1 +466178,O=C1CC(c2noc(-c3ccco3)n2)CN1Cc1ccccc1,310.11862,[M+H]+,30.0,val,O=C1CC(c2noc(-c3ccco3)n2)CN1Cc1ccccc1 +466179,O=C1CC(c2noc(-c3ccco3)n2)CN1Cc1ccccc1,310.11862,[M+H]+,60.0,val,O=C1CC(c2noc(-c3ccco3)n2)CN1Cc1ccccc1 +466180,O=C1CC(c2noc(-c3ccco3)n2)CN1Cc1ccccc1,310.11862,[M+H]+,20.0,val,O=C1CC(c2noc(-c3ccco3)n2)CN1Cc1ccccc1 +466181,O=C1CC(c2noc(-c3ccco3)n2)CN1Cc1ccccc1,310.11862,[M+H]+,30.0,val,O=C1CC(c2noc(-c3ccco3)n2)CN1Cc1ccccc1 +466182,O=C(NCCNC(=O)c1cc2ccccc2o1)c1ccccn1,310.11862,[M+H]+,20.0,val,O=C(NCCNC(=O)c1cc2ccccc2o1)c1ccccn1 +466183,O=C(NCCNC(=O)c1cc2ccccc2o1)c1ccccn1,310.11862,[M+H]+,20.0,val,O=C(NCCNC(=O)c1cc2ccccc2o1)c1ccccn1 +466184,O=C(NCCNC(=O)c1cc2ccccc2o1)c1ccccn1,310.11862,[M+H]+,60.0,val,O=C(NCCNC(=O)c1cc2ccccc2o1)c1ccccn1 +466185,O=C(NCCNC(=O)c1cc2ccccc2o1)c1ccccn1,310.11862,[M+H]+,30.0,val,O=C(NCCNC(=O)c1cc2ccccc2o1)c1ccccn1 +466186,O=C(NCCNC(=O)c1cc2ccccc2o1)c1ccccn1,310.11862,[M+H]+,20.0,val,O=C(NCCNC(=O)c1cc2ccccc2o1)c1ccccn1 +466187,O=C(NCCNC(=O)c1cc2ccccc2o1)c1ccccn1,310.11862,[M+H]+,30.0,val,O=C(NCCNC(=O)c1cc2ccccc2o1)c1ccccn1 +466188,O=C(NCCNC(=O)c1cc2ccccc2o1)c1ccccn1,310.11862,[M+H]+,60.0,val,O=C(NCCNC(=O)c1cc2ccccc2o1)c1ccccn1 +466189,O=C(NCCNC(=O)c1cc2ccccc2o1)c1ccccn1,310.11862,[M+H]+,20.0,val,O=C(NCCNC(=O)c1cc2ccccc2o1)c1ccccn1 +466190,COc1ncccc1C(=O)NCc1ccnc(-c2ccco2)c1,310.11862,[M+H]+,20.0,val,COc1ncccc1C(=O)NCc1ccnc(-c2ccco2)c1 +466191,COc1ncccc1C(=O)NCc1ccnc(-c2ccco2)c1,310.11862,[M+H]+,20.0,val,COc1ncccc1C(=O)NCc1ccnc(-c2ccco2)c1 +466192,COc1ncccc1C(=O)NCc1ccnc(-c2ccco2)c1,310.11862,[M+H]+,45.0,val,COc1ncccc1C(=O)NCc1ccnc(-c2ccco2)c1 +466193,COc1ncccc1C(=O)NCc1ccnc(-c2ccco2)c1,310.11862,[M+H]+,60.0,val,COc1ncccc1C(=O)NCc1ccnc(-c2ccco2)c1 +466194,COc1ncccc1C(=O)NCc1ccnc(-c2ccco2)c1,310.11862,[M+H]+,20.0,val,COc1ncccc1C(=O)NCc1ccnc(-c2ccco2)c1 +466195,COc1ncccc1C(=O)NCc1ccnc(-c2ccco2)c1,310.11862,[M+H]+,60.0,val,COc1ncccc1C(=O)NCc1ccnc(-c2ccco2)c1 +466196,COc1ncccc1C(=O)NCc1ccnc(-c2ccco2)c1,310.11862,[M+H]+,45.0,val,COc1ncccc1C(=O)NCc1ccnc(-c2ccco2)c1 +466197,COc1ncccc1C(=O)NCc1ccnc(-c2ccco2)c1,310.11862,[M+H]+,20.0,val,COc1ncccc1C(=O)NCc1ccnc(-c2ccco2)c1 +466198,O=C1CC2(CCN(C(=O)c3cnccn3)C2)Oc2ccccc21,310.11862,[M+H]+,20.0,val,O=C1CC2(CCN(C(=O)c3cnccn3)C2)Oc2ccccc21 +466199,O=C1CC2(CCN(C(=O)c3cnccn3)C2)Oc2ccccc21,310.11862,[M+H]+,20.0,val,O=C1CC2(CCN(C(=O)c3cnccn3)C2)Oc2ccccc21 +466200,O=C1CC2(CCN(C(=O)c3cnccn3)C2)Oc2ccccc21,310.11862,[M+H]+,60.0,val,O=C1CC2(CCN(C(=O)c3cnccn3)C2)Oc2ccccc21 +466201,O=C1CC2(CCN(C(=O)c3cnccn3)C2)Oc2ccccc21,310.11862,[M+H]+,30.0,val,O=C1CC2(CCN(C(=O)c3cnccn3)C2)Oc2ccccc21 +466202,O=C1CC2(CCN(C(=O)c3cnccn3)C2)Oc2ccccc21,310.11862,[M+H]+,20.0,val,O=C1CC2(CCN(C(=O)c3cnccn3)C2)Oc2ccccc21 +466203,COc1ccc(-c2cc(CNC(=O)c3ccncc3)no2)cc1,310.11862,[M+H]+,20.0,val,COc1ccc(-c2cc(CNC(=O)c3ccncc3)no2)cc1 +466204,COc1ccc(-c2cc(CNC(=O)c3ccncc3)no2)cc1,310.11862,[M+H]+,20.0,val,COc1ccc(-c2cc(CNC(=O)c3ccncc3)no2)cc1 +466205,COc1ccc(-c2cc(CNC(=O)c3ccncc3)no2)cc1,310.11862,[M+H]+,45.0,val,COc1ccc(-c2cc(CNC(=O)c3ccncc3)no2)cc1 +466206,COc1ccc(-c2cc(CNC(=O)c3ccncc3)no2)cc1,310.11862,[M+H]+,60.0,val,COc1ccc(-c2cc(CNC(=O)c3ccncc3)no2)cc1 +466207,COc1ccc(-c2cc(CNC(=O)c3ccncc3)no2)cc1,310.11862,[M+H]+,20.0,val,COc1ccc(-c2cc(CNC(=O)c3ccncc3)no2)cc1 +466208,Cc1cc(C(=O)O)cc(NS(=O)(=O)c2cn(-c3ccccc3)nc2)c1,356.07105,[M-H]-,20.0,val,Cc1cc(NS(=O)(=O)c2cnn(-c3ccccc3)c2)cc(C(=O)O)c1 +466209,Cc1cc(C(=O)O)cc(NS(=O)(=O)c2cn(-c3ccccc3)nc2)c1,356.07105,[M-H]-,20.0,val,Cc1cc(NS(=O)(=O)c2cnn(-c3ccccc3)c2)cc(C(=O)O)c1 +466210,Cc1cc(C(=O)O)cc(NS(=O)(=O)c2cn(-c3ccccc3)nc2)c1,356.07105,[M-H]-,60.0,val,Cc1cc(NS(=O)(=O)c2cnn(-c3ccccc3)c2)cc(C(=O)O)c1 +466211,Cc1cc(C(=O)O)cc(NS(=O)(=O)c2cn(-c3ccccc3)nc2)c1,356.07105,[M-H]-,30.0,val,Cc1cc(NS(=O)(=O)c2cnn(-c3ccccc3)c2)cc(C(=O)O)c1 +466212,Cc1cc(C(=O)O)cc(NS(=O)(=O)c2cn(-c3ccccc3)nc2)c1,356.07105,[M-H]-,20.0,val,Cc1cc(NS(=O)(=O)c2cnn(-c3ccccc3)c2)cc(C(=O)O)c1 +466213,COC(=O)c1ccccc1NC(=O)CSc1c(C#N)c(C)cc(=O)[nH]1,356.07105,[M-H]-,20.0,val,COC(=O)c1ccccc1NC(=O)CSc1[nH]c(=O)cc(C)c1C#N +466214,COC(=O)c1ccccc1NC(=O)CSc1c(C#N)c(C)cc(=O)[nH]1,356.07105,[M-H]-,20.0,val,COC(=O)c1ccccc1NC(=O)CSc1[nH]c(=O)cc(C)c1C#N +466215,COC(=O)c1ccccc1NC(=O)CSc1c(C#N)c(C)cc(=O)[nH]1,356.07105,[M-H]-,60.0,val,COC(=O)c1ccccc1NC(=O)CSc1[nH]c(=O)cc(C)c1C#N +466216,COC(=O)c1ccccc1NC(=O)CSc1c(C#N)c(C)cc(=O)[nH]1,356.07105,[M-H]-,30.0,val,COC(=O)c1ccccc1NC(=O)CSc1[nH]c(=O)cc(C)c1C#N +466217,COC(=O)c1ccccc1NC(=O)CSc1c(C#N)c(C)cc(=O)[nH]1,356.07105,[M-H]-,20.0,val,COC(=O)c1ccccc1NC(=O)CSc1[nH]c(=O)cc(C)c1C#N +466218,COC(=O)c1ccccc1NC(=O)CSc1c(C#N)c(C)cc(=O)[nH]1,356.07105,[M-H]-,60.0,val,COC(=O)c1ccccc1NC(=O)CSc1[nH]c(=O)cc(C)c1C#N +466219,COC(=O)c1ccccc1NC(=O)CSc1c(C#N)c(C)cc(=O)[nH]1,356.07105,[M-H]-,30.0,val,COC(=O)c1ccccc1NC(=O)CSc1[nH]c(=O)cc(C)c1C#N +466220,COC(=O)c1ccccc1NC(=O)CSc1c(C#N)c(C)cc(=O)[nH]1,356.07105,[M-H]-,20.0,val,COC(=O)c1ccccc1NC(=O)CSc1[nH]c(=O)cc(C)c1C#N +466221,COC(=O)c1ccccc1NC(=O)CSc1c(C#N)c(C)cc(=O)[nH]1,358.0856,[M+H]+,20.0,val,COC(=O)c1ccccc1NC(=O)CSc1[nH]c(=O)cc(C)c1C#N +466222,COC(=O)c1ccccc1NC(=O)CSc1c(C#N)c(C)cc(=O)[nH]1,358.0856,[M+H]+,20.0,val,COC(=O)c1ccccc1NC(=O)CSc1[nH]c(=O)cc(C)c1C#N +466223,COC(=O)c1ccccc1NC(=O)CSc1c(C#N)c(C)cc(=O)[nH]1,358.0856,[M+H]+,60.0,val,COC(=O)c1ccccc1NC(=O)CSc1[nH]c(=O)cc(C)c1C#N +466224,COC(=O)c1ccccc1NC(=O)CSc1c(C#N)c(C)cc(=O)[nH]1,358.0856,[M+H]+,15.0,val,COC(=O)c1ccccc1NC(=O)CSc1[nH]c(=O)cc(C)c1C#N +466225,COC(=O)c1ccccc1NC(=O)CSc1c(C#N)c(C)cc(=O)[nH]1,358.0856,[M+H]+,20.0,val,COC(=O)c1ccccc1NC(=O)CSc1[nH]c(=O)cc(C)c1C#N +466226,O=C(NCC(O)c1ccc(-c2ccco2)cc1)c1cccs1,312.06999,[M-H]-,20.0,val,O=C(NCC(O)c1ccc(-c2ccco2)cc1)c1cccs1 +466227,O=C(NCC(O)c1ccc(-c2ccco2)cc1)c1cccs1,312.06999,[M-H]-,20.0,val,O=C(NCC(O)c1ccc(-c2ccco2)cc1)c1cccs1 +466228,O=C(NCC(O)c1ccc(-c2ccco2)cc1)c1cccs1,312.06999,[M-H]-,60.0,val,O=C(NCC(O)c1ccc(-c2ccco2)cc1)c1cccs1 +466229,O=C(NCC(O)c1ccc(-c2ccco2)cc1)c1cccs1,312.06999,[M-H]-,30.0,val,O=C(NCC(O)c1ccc(-c2ccco2)cc1)c1cccs1 +466230,O=C(NCC(O)c1ccc(-c2ccco2)cc1)c1cccs1,312.06999,[M-H]-,20.0,val,O=C(NCC(O)c1ccc(-c2ccco2)cc1)c1cccs1 +466231,O=C(NCC(O)c1ccc(-c2ccco2)cc1)c1cccs1,312.06999,[M-H]-,20.0,val,O=C(NCC(O)c1ccc(-c2ccco2)cc1)c1cccs1 +466232,O=C(NCC(O)c1ccc(-c2ccco2)cc1)c1cccs1,312.06999,[M-H]-,30.0,val,O=C(NCC(O)c1ccc(-c2ccco2)cc1)c1cccs1 +466233,O=C(NCC(O)c1ccc(-c2ccco2)cc1)c1cccs1,312.06999,[M-H]-,60.0,val,O=C(NCC(O)c1ccc(-c2ccco2)cc1)c1cccs1 +466234,O=C(NCC(O)c1ccc(-c2ccco2)cc1)c1cccs1,358.07547,[M+FA]-,20.0,val,O=C(NCC(O)c1ccc(-c2ccco2)cc1)c1cccs1 +466235,O=C(NCC(O)c1ccc(-c2ccco2)cc1)c1cccs1,358.07547,[M+FA]-,20.0,val,O=C(NCC(O)c1ccc(-c2ccco2)cc1)c1cccs1 +466236,O=C(NCC(O)c1ccc(-c2ccco2)cc1)c1cccs1,358.07547,[M+FA]-,60.0,val,O=C(NCC(O)c1ccc(-c2ccco2)cc1)c1cccs1 +466237,O=C(NCC(O)c1ccc(-c2ccco2)cc1)c1cccs1,358.07547,[M+FA]-,15.0,val,O=C(NCC(O)c1ccc(-c2ccco2)cc1)c1cccs1 +466238,O=C(NCC(O)c1ccc(-c2ccco2)cc1)c1cccs1,358.07547,[M+FA]-,20.0,val,O=C(NCC(O)c1ccc(-c2ccco2)cc1)c1cccs1 +466239,COc1cc(OC)cc(C(=O)Nc2ccc3sccc3c2)c1,312.06999,[M-H]-,20.0,val,COc1cc(OC)cc(C(=O)Nc2ccc3sccc3c2)c1 +466240,COc1cc(OC)cc(C(=O)Nc2ccc3sccc3c2)c1,312.06999,[M-H]-,20.0,val,COc1cc(OC)cc(C(=O)Nc2ccc3sccc3c2)c1 +466241,COc1cc(OC)cc(C(=O)Nc2ccc3sccc3c2)c1,312.06999,[M-H]-,45.0,val,COc1cc(OC)cc(C(=O)Nc2ccc3sccc3c2)c1 +466242,COc1cc(OC)cc(C(=O)Nc2ccc3sccc3c2)c1,312.06999,[M-H]-,60.0,val,COc1cc(OC)cc(C(=O)Nc2ccc3sccc3c2)c1 +466243,COc1cc(OC)cc(C(=O)Nc2ccc3sccc3c2)c1,312.06999,[M-H]-,20.0,val,COc1cc(OC)cc(C(=O)Nc2ccc3sccc3c2)c1 +466244,O=C(NCC(O)c1ccc(-c2ccco2)cc1)c1cccs1,296.07398,[M+H-H2O]+,20.0,val,O=C(NCC(O)c1ccc(-c2ccco2)cc1)c1cccs1 +466245,O=C(NCC(O)c1ccc(-c2ccco2)cc1)c1cccs1,296.07398,[M+H-H2O]+,20.0,val,O=C(NCC(O)c1ccc(-c2ccco2)cc1)c1cccs1 +466246,O=C(NCC(O)c1ccc(-c2ccco2)cc1)c1cccs1,296.07398,[M+H-H2O]+,30.0,val,O=C(NCC(O)c1ccc(-c2ccco2)cc1)c1cccs1 +466247,O=C(NCC(O)c1ccc(-c2ccco2)cc1)c1cccs1,296.07398,[M+H-H2O]+,60.0,val,O=C(NCC(O)c1ccc(-c2ccco2)cc1)c1cccs1 +466248,O=C(NCC(O)c1ccc(-c2ccco2)cc1)c1cccs1,296.07398,[M+H-H2O]+,15.0,val,O=C(NCC(O)c1ccc(-c2ccco2)cc1)c1cccs1 +466249,O=C(NCC(O)c1ccc(-c2ccco2)cc1)c1cccs1,296.07398,[M+H-H2O]+,20.0,val,O=C(NCC(O)c1ccc(-c2ccco2)cc1)c1cccs1 +466250,O=C(NCC(O)c1ccc(-c2ccco2)cc1)c1cccs1,296.07398,[M+H-H2O]+,60.0,val,O=C(NCC(O)c1ccc(-c2ccco2)cc1)c1cccs1 +466251,O=C(NCC(O)c1ccc(-c2ccco2)cc1)c1cccs1,296.07398,[M+H-H2O]+,20.0,val,O=C(NCC(O)c1ccc(-c2ccco2)cc1)c1cccs1 +466252,COc1cc(OC)cc(C(=O)Nc2ccc3sccc3c2)c1,314.08454,[M+H]+,20.0,val,COc1cc(OC)cc(C(=O)Nc2ccc3sccc3c2)c1 +466253,COc1cc(OC)cc(C(=O)Nc2ccc3sccc3c2)c1,314.08454,[M+H]+,20.0,val,COc1cc(OC)cc(C(=O)Nc2ccc3sccc3c2)c1 +466254,COc1cc(OC)cc(C(=O)Nc2ccc3sccc3c2)c1,314.08454,[M+H]+,60.0,val,COc1cc(OC)cc(C(=O)Nc2ccc3sccc3c2)c1 +466255,COc1cc(OC)cc(C(=O)Nc2ccc3sccc3c2)c1,314.08454,[M+H]+,30.0,val,COc1cc(OC)cc(C(=O)Nc2ccc3sccc3c2)c1 +466256,COc1cc(OC)cc(C(=O)Nc2ccc3sccc3c2)c1,314.08454,[M+H]+,20.0,val,COc1cc(OC)cc(C(=O)Nc2ccc3sccc3c2)c1 +466257,COc1cc(OC)cc(C(=O)Nc2ccc3sccc3c2)c1,314.08454,[M+H]+,60.0,val,COc1cc(OC)cc(C(=O)Nc2ccc3sccc3c2)c1 +466258,COc1cc(OC)cc(C(=O)Nc2ccc3sccc3c2)c1,314.08454,[M+H]+,30.0,val,COc1cc(OC)cc(C(=O)Nc2ccc3sccc3c2)c1 +466259,COc1cc(OC)cc(C(=O)Nc2ccc3sccc3c2)c1,314.08454,[M+H]+,20.0,val,COc1cc(OC)cc(C(=O)Nc2ccc3sccc3c2)c1 +466260,COc1cccc2cc(C(=O)Nc3ccccc3SC)oc12,314.08454,[M+H]+,20.0,val,COc1cccc2cc(C(=O)Nc3ccccc3SC)oc12 +466261,COc1cccc2cc(C(=O)Nc3ccccc3SC)oc12,314.08454,[M+H]+,20.0,val,COc1cccc2cc(C(=O)Nc3ccccc3SC)oc12 +466262,COc1cccc2cc(C(=O)Nc3ccccc3SC)oc12,314.08454,[M+H]+,60.0,val,COc1cccc2cc(C(=O)Nc3ccccc3SC)oc12 +466263,COc1cccc2cc(C(=O)Nc3ccccc3SC)oc12,314.08454,[M+H]+,30.0,val,COc1cccc2cc(C(=O)Nc3ccccc3SC)oc12 +466264,COc1cccc2cc(C(=O)Nc3ccccc3SC)oc12,314.08454,[M+H]+,20.0,val,COc1cccc2cc(C(=O)Nc3ccccc3SC)oc12 +466265,CC(=O)Nc1ccc(OC2(C)OC(=O)c3ccccc3O2)cc1,312.08775,[M-H]-,20.0,val,CC(=O)Nc1ccc(OC2(C)OC(=O)c3ccccc3O2)cc1 +466266,CC(=O)Nc1ccc(OC2(C)OC(=O)c3ccccc3O2)cc1,312.08775,[M-H]-,20.0,val,CC(=O)Nc1ccc(OC2(C)OC(=O)c3ccccc3O2)cc1 +466267,CC(=O)Nc1ccc(OC2(C)OC(=O)c3ccccc3O2)cc1,312.08775,[M-H]-,60.0,val,CC(=O)Nc1ccc(OC2(C)OC(=O)c3ccccc3O2)cc1 +466268,CC(=O)Nc1ccc(OC2(C)OC(=O)c3ccccc3O2)cc1,312.08775,[M-H]-,15.0,val,CC(=O)Nc1ccc(OC2(C)OC(=O)c3ccccc3O2)cc1 +466269,CC(=O)Nc1ccc(OC2(C)OC(=O)c3ccccc3O2)cc1,312.08775,[M-H]-,20.0,val,CC(=O)Nc1ccc(OC2(C)OC(=O)c3ccccc3O2)cc1 +466270,CC(=O)Nc1ccc(OC2(C)OC(=O)c3ccccc3O2)cc1,348.06442,[M+Cl]-,20.0,val,CC(=O)Nc1ccc(OC2(C)OC(=O)c3ccccc3O2)cc1 +466271,CC(=O)Nc1ccc(OC2(C)OC(=O)c3ccccc3O2)cc1,348.06442,[M+Cl]-,20.0,val,CC(=O)Nc1ccc(OC2(C)OC(=O)c3ccccc3O2)cc1 +466272,CC(=O)Nc1ccc(OC2(C)OC(=O)c3ccccc3O2)cc1,348.06442,[M+Cl]-,60.0,val,CC(=O)Nc1ccc(OC2(C)OC(=O)c3ccccc3O2)cc1 +466273,CC(=O)Nc1ccc(OC2(C)OC(=O)c3ccccc3O2)cc1,358.09323,[M+FA]-,20.0,val,CC(=O)Nc1ccc(OC2(C)OC(=O)c3ccccc3O2)cc1 +466274,CC(=O)Nc1ccc(OC2(C)OC(=O)c3ccccc3O2)cc1,358.09323,[M+FA]-,20.0,val,CC(=O)Nc1ccc(OC2(C)OC(=O)c3ccccc3O2)cc1 +466275,CC(=O)Nc1ccc(OC2(C)OC(=O)c3ccccc3O2)cc1,358.09323,[M+FA]-,60.0,val,CC(=O)Nc1ccc(OC2(C)OC(=O)c3ccccc3O2)cc1 +466276,CC(=O)Nc1ccc(OC2(C)OC(=O)c3ccccc3O2)cc1,358.09323,[M+FA]-,15.0,val,CC(=O)Nc1ccc(OC2(C)OC(=O)c3ccccc3O2)cc1 +466277,CC(=O)Nc1ccc(OC2(C)OC(=O)c3ccccc3O2)cc1,358.09323,[M+FA]-,20.0,val,CC(=O)Nc1ccc(OC2(C)OC(=O)c3ccccc3O2)cc1 +466278,CC(=O)Nc1ccc(OC2(C)OC(=O)c3ccccc3O2)cc1,314.1023,[M+H]+,20.0,val,CC(=O)Nc1ccc(OC2(C)OC(=O)c3ccccc3O2)cc1 +466279,CC(=O)Nc1ccc(OC2(C)OC(=O)c3ccccc3O2)cc1,314.1023,[M+H]+,20.0,val,CC(=O)Nc1ccc(OC2(C)OC(=O)c3ccccc3O2)cc1 +466280,CC(=O)Nc1ccc(OC2(C)OC(=O)c3ccccc3O2)cc1,314.1023,[M+H]+,60.0,val,CC(=O)Nc1ccc(OC2(C)OC(=O)c3ccccc3O2)cc1 +466281,CC(=O)Nc1ccc(OC2(C)OC(=O)c3ccccc3O2)cc1,314.1023,[M+H]+,15.0,val,CC(=O)Nc1ccc(OC2(C)OC(=O)c3ccccc3O2)cc1 +466282,CC(=O)Nc1ccc(OC2(C)OC(=O)c3ccccc3O2)cc1,314.1023,[M+H]+,20.0,val,CC(=O)Nc1ccc(OC2(C)OC(=O)c3ccccc3O2)cc1 +466283,CC(=O)Nc1ccc(OC(=O)c2ccccc2OC(C)=O)cc1,314.1023,[M+H]+,20.0,val,CC(=O)Nc1ccc(OC(=O)c2ccccc2OC(C)=O)cc1 +466284,CC(=O)Nc1ccc(OC(=O)c2ccccc2OC(C)=O)cc1,314.1023,[M+H]+,20.0,val,CC(=O)Nc1ccc(OC(=O)c2ccccc2OC(C)=O)cc1 +466285,CC(=O)Nc1ccc(OC(=O)c2ccccc2OC(C)=O)cc1,314.1023,[M+H]+,60.0,val,CC(=O)Nc1ccc(OC(=O)c2ccccc2OC(C)=O)cc1 +466286,CC(=O)Nc1ccc(OC(=O)c2ccccc2OC(C)=O)cc1,314.1023,[M+H]+,15.0,val,CC(=O)Nc1ccc(OC(=O)c2ccccc2OC(C)=O)cc1 +466287,CC(=O)Nc1ccc(OC(=O)c2ccccc2OC(C)=O)cc1,314.1023,[M+H]+,20.0,val,CC(=O)Nc1ccc(OC(=O)c2ccccc2OC(C)=O)cc1 +466288,CC(=O)Nc1ccc(OC(=O)c2ccccc2OC(C)=O)cc1,314.1023,[M+H]+,20.0,val,CC(=O)Nc1ccc(OC(=O)c2ccccc2OC(C)=O)cc1 +466289,CC(=O)Nc1ccc(OC(=O)c2ccccc2OC(C)=O)cc1,314.1023,[M+H]+,20.0,val,CC(=O)Nc1ccc(OC(=O)c2ccccc2OC(C)=O)cc1 +466290,CC(=O)Nc1ccc(OC(=O)c2ccccc2OC(C)=O)cc1,314.1023,[M+H]+,60.0,val,CC(=O)Nc1ccc(OC(=O)c2ccccc2OC(C)=O)cc1 +466291,CC(=O)Nc1ccc(OC(=O)c2ccccc2OC(C)=O)cc1,314.1023,[M+H]+,15.0,val,CC(=O)Nc1ccc(OC(=O)c2ccccc2OC(C)=O)cc1 +466292,CC(=O)Nc1ccc(OC(=O)c2ccccc2OC(C)=O)cc1,314.1023,[M+H]+,20.0,val,CC(=O)Nc1ccc(OC(=O)c2ccccc2OC(C)=O)cc1 +466293,CC(=O)OCCc1c(C)c2c(oc1=O)c1ccccc1[nH]c2=O,312.08775,[M-H]-,20.0,val,CC(=O)OCCc1c(C)c2c(=O)[nH]c3ccccc3c2oc1=O +466294,CC(=O)OCCc1c(C)c2c(oc1=O)c1ccccc1[nH]c2=O,312.08775,[M-H]-,20.0,val,CC(=O)OCCc1c(C)c2c(=O)[nH]c3ccccc3c2oc1=O +466295,CC(=O)OCCc1c(C)c2c(oc1=O)c1ccccc1[nH]c2=O,312.08775,[M-H]-,30.0,val,CC(=O)OCCc1c(C)c2c(=O)[nH]c3ccccc3c2oc1=O +466296,CC(=O)OCCc1c(C)c2c(oc1=O)c1ccccc1[nH]c2=O,312.08775,[M-H]-,20.0,val,CC(=O)OCCc1c(C)c2c(=O)[nH]c3ccccc3c2oc1=O +466297,Cc1ccccc1C(=O)OCC(=O)Nc1ccc2c(c1)OCO2,312.08775,[M-H]-,20.0,val,Cc1ccccc1C(=O)OCC(=O)Nc1ccc2c(c1)OCO2 +466298,Cc1ccccc1C(=O)OCC(=O)Nc1ccc2c(c1)OCO2,312.08775,[M-H]-,20.0,val,Cc1ccccc1C(=O)OCC(=O)Nc1ccc2c(c1)OCO2 +466299,Cc1ccccc1C(=O)OCC(=O)Nc1ccc2c(c1)OCO2,312.08775,[M-H]-,60.0,val,Cc1ccccc1C(=O)OCC(=O)Nc1ccc2c(c1)OCO2 +466300,Cc1ccccc1C(=O)OCC(=O)Nc1ccc2c(c1)OCO2,312.08775,[M-H]-,30.0,val,Cc1ccccc1C(=O)OCC(=O)Nc1ccc2c(c1)OCO2 +466301,Cc1ccccc1C(=O)OCC(=O)Nc1ccc2c(c1)OCO2,312.08775,[M-H]-,20.0,val,Cc1ccccc1C(=O)OCC(=O)Nc1ccc2c(c1)OCO2 +466302,COc1cc(OC)cc(C(=O)Nc2ccc3c(c2)COC3=O)c1,312.08775,[M-H]-,20.0,val,COc1cc(OC)cc(C(=O)Nc2ccc3c(c2)COC3=O)c1 +466303,COc1cc(OC)cc(C(=O)Nc2ccc3c(c2)COC3=O)c1,312.08775,[M-H]-,20.0,val,COc1cc(OC)cc(C(=O)Nc2ccc3c(c2)COC3=O)c1 +466304,COc1cc(OC)cc(C(=O)Nc2ccc3c(c2)COC3=O)c1,312.08775,[M-H]-,45.0,val,COc1cc(OC)cc(C(=O)Nc2ccc3c(c2)COC3=O)c1 +466305,COc1cc(OC)cc(C(=O)Nc2ccc3c(c2)COC3=O)c1,312.08775,[M-H]-,60.0,val,COc1cc(OC)cc(C(=O)Nc2ccc3c(c2)COC3=O)c1 +466306,COc1cc(OC)cc(C(=O)Nc2ccc3c(c2)COC3=O)c1,312.08775,[M-H]-,20.0,val,COc1cc(OC)cc(C(=O)Nc2ccc3c(c2)COC3=O)c1 +466307,COc1cc(OC)cc(C(=O)Nc2ccc3c(c2)COC3=O)c1,312.08775,[M-H]-,20.0,val,COc1cc(OC)cc(C(=O)Nc2ccc3c(c2)COC3=O)c1 +466308,COc1cc(OC)cc(C(=O)Nc2ccc3c(c2)COC3=O)c1,312.08775,[M-H]-,45.0,val,COc1cc(OC)cc(C(=O)Nc2ccc3c(c2)COC3=O)c1 +466309,COc1cc(OC)cc(C(=O)Nc2ccc3c(c2)COC3=O)c1,312.08775,[M-H]-,60.0,val,COc1cc(OC)cc(C(=O)Nc2ccc3c(c2)COC3=O)c1 +466310,COc1cc(OC)cc(C(=O)Nc2ccc3c(c2)COC3=O)c1,348.06442,[M+Cl]-,20.0,val,COc1cc(OC)cc(C(=O)Nc2ccc3c(c2)COC3=O)c1 +466311,COc1cc(OC)cc(C(=O)Nc2ccc3c(c2)COC3=O)c1,348.06442,[M+Cl]-,20.0,val,COc1cc(OC)cc(C(=O)Nc2ccc3c(c2)COC3=O)c1 +466312,COc1cc(OC)cc(C(=O)Nc2ccc3c(c2)COC3=O)c1,348.06442,[M+Cl]-,60.0,val,COc1cc(OC)cc(C(=O)Nc2ccc3c(c2)COC3=O)c1 +466313,COc1cc(OC)cc(C(=O)Nc2ccc3c(c2)COC3=O)c1,348.06442,[M+Cl]-,15.0,val,COc1cc(OC)cc(C(=O)Nc2ccc3c(c2)COC3=O)c1 +466314,COc1cc(OC)cc(C(=O)Nc2ccc3c(c2)COC3=O)c1,348.06442,[M+Cl]-,20.0,val,COc1cc(OC)cc(C(=O)Nc2ccc3c(c2)COC3=O)c1 +466315,COc1cc(OC)cc(C(=O)Nc2ccc3c(c2)COC3=O)c1,348.06442,[M+Cl]-,15.0,val,COc1cc(OC)cc(C(=O)Nc2ccc3c(c2)COC3=O)c1 +466316,COc1cc(OC)cc(C(=O)Nc2ccc3c(c2)COC3=O)c1,348.06442,[M+Cl]-,20.0,val,COc1cc(OC)cc(C(=O)Nc2ccc3c(c2)COC3=O)c1 +466317,COc1cc(OC)cc(C(=O)Nc2ccc3c(c2)COC3=O)c1,348.06442,[M+Cl]-,60.0,val,COc1cc(OC)cc(C(=O)Nc2ccc3c(c2)COC3=O)c1 +466318,O=C(NCCC(O)c1ccco1)c1cc(=O)c2ccccc2o1,312.08775,[M-H]-,20.0,val,O=C(NCCC(O)c1ccco1)c1cc(=O)c2ccccc2o1 +466319,O=C(NCCC(O)c1ccco1)c1cc(=O)c2ccccc2o1,312.08775,[M-H]-,20.0,val,O=C(NCCC(O)c1ccco1)c1cc(=O)c2ccccc2o1 +466320,O=C(NCCC(O)c1ccco1)c1cc(=O)c2ccccc2o1,312.08775,[M-H]-,60.0,val,O=C(NCCC(O)c1ccco1)c1cc(=O)c2ccccc2o1 +466321,O=C(NCCC(O)c1ccco1)c1cc(=O)c2ccccc2o1,312.08775,[M-H]-,30.0,val,O=C(NCCC(O)c1ccco1)c1cc(=O)c2ccccc2o1 +466322,O=C(NCCC(O)c1ccco1)c1cc(=O)c2ccccc2o1,312.08775,[M-H]-,20.0,val,O=C(NCCC(O)c1ccco1)c1cc(=O)c2ccccc2o1 +466323,O=C(NCCC(O)c1ccco1)c1cc(=O)c2ccccc2o1,312.08775,[M-H]-,30.0,val,O=C(NCCC(O)c1ccco1)c1cc(=O)c2ccccc2o1 +466324,O=C(NCCC(O)c1ccco1)c1cc(=O)c2ccccc2o1,312.08775,[M-H]-,20.0,val,O=C(NCCC(O)c1ccco1)c1cc(=O)c2ccccc2o1 +466325,O=C(NCCC(O)c1ccco1)c1cc(=O)c2ccccc2o1,312.08775,[M-H]-,60.0,val,O=C(NCCC(O)c1ccco1)c1cc(=O)c2ccccc2o1 +466326,O=C(NCCC(O)c1ccco1)c1cc(=O)c2ccccc2o1,358.09323,[M+FA]-,20.0,val,O=C(NCCC(O)c1ccco1)c1cc(=O)c2ccccc2o1 +466327,O=C(NCCC(O)c1ccco1)c1cc(=O)c2ccccc2o1,358.09323,[M+FA]-,20.0,val,O=C(NCCC(O)c1ccco1)c1cc(=O)c2ccccc2o1 +466328,O=C(NCCC(O)c1ccco1)c1cc(=O)c2ccccc2o1,358.09323,[M+FA]-,60.0,val,O=C(NCCC(O)c1ccco1)c1cc(=O)c2ccccc2o1 +466329,O=C(NCCC(O)c1ccco1)c1cc(=O)c2ccccc2o1,358.09323,[M+FA]-,15.0,val,O=C(NCCC(O)c1ccco1)c1cc(=O)c2ccccc2o1 +466330,O=C(NCCC(O)c1ccco1)c1cc(=O)c2ccccc2o1,358.09323,[M+FA]-,20.0,val,O=C(NCCC(O)c1ccco1)c1cc(=O)c2ccccc2o1 +466331,CCOC(=O)c1ccccc1NC(=O)c1ccc2c(c1)OCO2,314.1023,[M+H]+,15.0,val,CCOC(=O)c1ccccc1NC(=O)c1ccc2c(c1)OCO2 +466332,CCOC(=O)c1ccccc1NC(=O)c1ccc2c(c1)OCO2,314.1023,[M+H]+,15.0,val,CCOC(=O)c1ccccc1NC(=O)c1ccc2c(c1)OCO2 +466333,CCOC(=O)c1ccccc1NC(=O)c1ccc2c(c1)OCO2,314.1023,[M+H]+,60.0,val,CCOC(=O)c1ccccc1NC(=O)c1ccc2c(c1)OCO2 +466334,CCOC(=O)c1ccccc1NC(=O)c1ccc2c(c1)OCO2,314.1023,[M+H]+,20.0,val,CCOC(=O)c1ccccc1NC(=O)c1ccc2c(c1)OCO2 +466335,CCOC(=O)c1ccccc1NC(=O)c1ccc2c(c1)OCO2,314.1023,[M+H]+,15.0,val,CCOC(=O)c1ccccc1NC(=O)c1ccc2c(c1)OCO2 +466336,CCOC(=O)c1oc2ccc(NC(=O)c3ccco3)cc2c1C,314.1023,[M+H]+,20.0,val,CCOC(=O)c1oc2ccc(NC(=O)c3ccco3)cc2c1C +466337,CCOC(=O)c1oc2ccc(NC(=O)c3ccco3)cc2c1C,314.1023,[M+H]+,20.0,val,CCOC(=O)c1oc2ccc(NC(=O)c3ccco3)cc2c1C +466338,CCOC(=O)c1oc2ccc(NC(=O)c3ccco3)cc2c1C,314.1023,[M+H]+,60.0,val,CCOC(=O)c1oc2ccc(NC(=O)c3ccco3)cc2c1C +466339,CCOC(=O)c1oc2ccc(NC(=O)c3ccco3)cc2c1C,314.1023,[M+H]+,30.0,val,CCOC(=O)c1oc2ccc(NC(=O)c3ccco3)cc2c1C +466340,CCOC(=O)c1oc2ccc(NC(=O)c3ccco3)cc2c1C,314.1023,[M+H]+,20.0,val,CCOC(=O)c1oc2ccc(NC(=O)c3ccco3)cc2c1C +466341,COc1cc(OC)cc(C(=O)Nc2ccc3c(c2)COC3=O)c1,314.1023,[M+H]+,20.0,val,COc1cc(OC)cc(C(=O)Nc2ccc3c(c2)COC3=O)c1 +466342,COc1cc(OC)cc(C(=O)Nc2ccc3c(c2)COC3=O)c1,314.1023,[M+H]+,20.0,val,COc1cc(OC)cc(C(=O)Nc2ccc3c(c2)COC3=O)c1 +466343,COc1cc(OC)cc(C(=O)Nc2ccc3c(c2)COC3=O)c1,314.1023,[M+H]+,45.0,val,COc1cc(OC)cc(C(=O)Nc2ccc3c(c2)COC3=O)c1 +466344,COc1cc(OC)cc(C(=O)Nc2ccc3c(c2)COC3=O)c1,314.1023,[M+H]+,60.0,val,COc1cc(OC)cc(C(=O)Nc2ccc3c(c2)COC3=O)c1 +466345,COc1cc(OC)cc(C(=O)Nc2ccc3c(c2)COC3=O)c1,314.1023,[M+H]+,20.0,val,COc1cc(OC)cc(C(=O)Nc2ccc3c(c2)COC3=O)c1 +466346,O=C(NCCC(O)c1ccco1)c1cc(=O)c2ccccc2o1,296.09174,[M+H-H2O]+,20.0,val,O=C(NCCC(O)c1ccco1)c1cc(=O)c2ccccc2o1 +466347,O=C(NCCC(O)c1ccco1)c1cc(=O)c2ccccc2o1,296.09174,[M+H-H2O]+,20.0,val,O=C(NCCC(O)c1ccco1)c1cc(=O)c2ccccc2o1 +466348,O=C(NCCC(O)c1ccco1)c1cc(=O)c2ccccc2o1,296.09174,[M+H-H2O]+,60.0,val,O=C(NCCC(O)c1ccco1)c1cc(=O)c2ccccc2o1 +466349,O=C(NCCC(O)c1ccco1)c1cc(=O)c2ccccc2o1,296.09174,[M+H-H2O]+,15.0,val,O=C(NCCC(O)c1ccco1)c1cc(=O)c2ccccc2o1 +466350,O=C(NCCC(O)c1ccco1)c1cc(=O)c2ccccc2o1,296.09174,[M+H-H2O]+,20.0,val,O=C(NCCC(O)c1ccco1)c1cc(=O)c2ccccc2o1 +466351,O=C(NCCC(O)c1ccco1)c1cc(=O)c2ccccc2o1,314.1023,[M+H]+,20.0,val,O=C(NCCC(O)c1ccco1)c1cc(=O)c2ccccc2o1 +466352,O=C(NCCC(O)c1ccco1)c1cc(=O)c2ccccc2o1,314.1023,[M+H]+,20.0,val,O=C(NCCC(O)c1ccco1)c1cc(=O)c2ccccc2o1 +466353,O=C(NCCC(O)c1ccco1)c1cc(=O)c2ccccc2o1,314.1023,[M+H]+,60.0,val,O=C(NCCC(O)c1ccco1)c1cc(=O)c2ccccc2o1 +466354,O=C(NCCC(O)c1ccco1)c1cc(=O)c2ccccc2o1,314.1023,[M+H]+,15.0,val,O=C(NCCC(O)c1ccco1)c1cc(=O)c2ccccc2o1 +466355,O=C(NCCC(O)c1ccco1)c1cc(=O)c2ccccc2o1,314.1023,[M+H]+,20.0,val,O=C(NCCC(O)c1ccco1)c1cc(=O)c2ccccc2o1 +466356,Cc1cc(OC2CN(C(=O)COc3ccc(Cl)cc3)C2)cc(=O)o1,394.0699,[M+FA]-,20.0,val,Cc1cc(OC2CN(C(=O)COc3ccc(Cl)cc3)C2)cc(=O)o1 +466357,Cc1cc(OC2CN(C(=O)COc3ccc(Cl)cc3)C2)cc(=O)o1,394.0699,[M+FA]-,20.0,val,Cc1cc(OC2CN(C(=O)COc3ccc(Cl)cc3)C2)cc(=O)o1 +466358,Cc1cc(OC2CN(C(=O)COc3ccc(Cl)cc3)C2)cc(=O)o1,394.0699,[M+FA]-,60.0,val,Cc1cc(OC2CN(C(=O)COc3ccc(Cl)cc3)C2)cc(=O)o1 +466359,Cc1cc(OC2CN(C(=O)COc3ccc(Cl)cc3)C2)cc(=O)o1,394.0699,[M+FA]-,15.0,val,Cc1cc(OC2CN(C(=O)COc3ccc(Cl)cc3)C2)cc(=O)o1 +466360,Cc1cc(OC2CN(C(=O)COc3ccc(Cl)cc3)C2)cc(=O)o1,394.0699,[M+FA]-,20.0,val,Cc1cc(OC2CN(C(=O)COc3ccc(Cl)cc3)C2)cc(=O)o1 +466361,Cc1cc(OC2CN(C(=O)COc3ccc(Cl)cc3)C2)cc(=O)o1,350.07898,[M+H]+,20.0,val,Cc1cc(OC2CN(C(=O)COc3ccc(Cl)cc3)C2)cc(=O)o1 +466362,Cc1cc(OC2CN(C(=O)COc3ccc(Cl)cc3)C2)cc(=O)o1,350.07898,[M+H]+,20.0,val,Cc1cc(OC2CN(C(=O)COc3ccc(Cl)cc3)C2)cc(=O)o1 +466363,Cc1cc(OC2CN(C(=O)COc3ccc(Cl)cc3)C2)cc(=O)o1,350.07898,[M+H]+,60.0,val,Cc1cc(OC2CN(C(=O)COc3ccc(Cl)cc3)C2)cc(=O)o1 +466364,Cc1cc(OC2CN(C(=O)COc3ccc(Cl)cc3)C2)cc(=O)o1,350.07898,[M+H]+,30.0,val,Cc1cc(OC2CN(C(=O)COc3ccc(Cl)cc3)C2)cc(=O)o1 +466365,Cc1cc(OC2CN(C(=O)COc3ccc(Cl)cc3)C2)cc(=O)o1,350.07898,[M+H]+,20.0,val,Cc1cc(OC2CN(C(=O)COc3ccc(Cl)cc3)C2)cc(=O)o1 +466366,COc1c(Cl)cc2c(C)c(CC(=O)NC3C=CS(=O)(=O)C3)c(=O)oc2c1,396.03141,[M-H]-,20.0,val,COc1cc2oc(=O)c(CC(=O)NC3C=CS(=O)(=O)C3)c(C)c2cc1Cl +466367,COc1c(Cl)cc2c(C)c(CC(=O)NC3C=CS(=O)(=O)C3)c(=O)oc2c1,396.03141,[M-H]-,20.0,val,COc1cc2oc(=O)c(CC(=O)NC3C=CS(=O)(=O)C3)c(C)c2cc1Cl +466368,COc1c(Cl)cc2c(C)c(CC(=O)NC3C=CS(=O)(=O)C3)c(=O)oc2c1,396.03141,[M-H]-,60.0,val,COc1cc2oc(=O)c(CC(=O)NC3C=CS(=O)(=O)C3)c(C)c2cc1Cl +466369,COc1c(Cl)cc2c(C)c(CC(=O)NC3C=CS(=O)(=O)C3)c(=O)oc2c1,396.03141,[M-H]-,30.0,val,COc1cc2oc(=O)c(CC(=O)NC3C=CS(=O)(=O)C3)c(C)c2cc1Cl +466370,COc1c(Cl)cc2c(C)c(CC(=O)NC3C=CS(=O)(=O)C3)c(=O)oc2c1,396.03141,[M-H]-,20.0,val,COc1cc2oc(=O)c(CC(=O)NC3C=CS(=O)(=O)C3)c(C)c2cc1Cl +466371,COc1c(Cl)cc2c(C)c(CC(=O)NC3C=CS(=O)(=O)C3)c(=O)oc2c1,396.03141,[M-H]-,60.0,val,COc1cc2oc(=O)c(CC(=O)NC3C=CS(=O)(=O)C3)c(C)c2cc1Cl +466372,COc1c(Cl)cc2c(C)c(CC(=O)NC3C=CS(=O)(=O)C3)c(=O)oc2c1,396.03141,[M-H]-,30.0,val,COc1cc2oc(=O)c(CC(=O)NC3C=CS(=O)(=O)C3)c(C)c2cc1Cl +466373,COc1c(Cl)cc2c(C)c(CC(=O)NC3C=CS(=O)(=O)C3)c(=O)oc2c1,396.03141,[M-H]-,20.0,val,COc1cc2oc(=O)c(CC(=O)NC3C=CS(=O)(=O)C3)c(C)c2cc1Cl +466374,COc1c(Cl)cc2c(C)c(CC(=O)NC3C=CS(=O)(=O)C3)c(=O)oc2c1,432.00809,[M+Cl]-,20.0,val,COc1cc2oc(=O)c(CC(=O)NC3C=CS(=O)(=O)C3)c(C)c2cc1Cl +466375,COc1c(Cl)cc2c(C)c(CC(=O)NC3C=CS(=O)(=O)C3)c(=O)oc2c1,432.00809,[M+Cl]-,20.0,val,COc1cc2oc(=O)c(CC(=O)NC3C=CS(=O)(=O)C3)c(C)c2cc1Cl +466376,COc1c(Cl)cc2c(C)c(CC(=O)NC3C=CS(=O)(=O)C3)c(=O)oc2c1,432.00809,[M+Cl]-,60.0,val,COc1cc2oc(=O)c(CC(=O)NC3C=CS(=O)(=O)C3)c(C)c2cc1Cl +466377,COc1c(Cl)cc2c(C)c(CC(=O)NC3C=CS(=O)(=O)C3)c(=O)oc2c1,432.00809,[M+Cl]-,15.0,val,COc1cc2oc(=O)c(CC(=O)NC3C=CS(=O)(=O)C3)c(C)c2cc1Cl +466378,COc1c(Cl)cc2c(C)c(CC(=O)NC3C=CS(=O)(=O)C3)c(=O)oc2c1,432.00809,[M+Cl]-,20.0,val,COc1cc2oc(=O)c(CC(=O)NC3C=CS(=O)(=O)C3)c(C)c2cc1Cl +466379,COc1c(Cl)cc2c(C)c(CC(=O)NC3C=CS(=O)(=O)C3)c(=O)oc2c1,442.03689,[M+FA]-,20.0,val,COc1cc2oc(=O)c(CC(=O)NC3C=CS(=O)(=O)C3)c(C)c2cc1Cl +466380,COc1c(Cl)cc2c(C)c(CC(=O)NC3C=CS(=O)(=O)C3)c(=O)oc2c1,442.03689,[M+FA]-,20.0,val,COc1cc2oc(=O)c(CC(=O)NC3C=CS(=O)(=O)C3)c(C)c2cc1Cl +466381,COc1c(Cl)cc2c(C)c(CC(=O)NC3C=CS(=O)(=O)C3)c(=O)oc2c1,442.03689,[M+FA]-,60.0,val,COc1cc2oc(=O)c(CC(=O)NC3C=CS(=O)(=O)C3)c(C)c2cc1Cl +466382,COc1c(Cl)cc2c(C)c(CC(=O)NC3C=CS(=O)(=O)C3)c(=O)oc2c1,442.03689,[M+FA]-,15.0,val,COc1cc2oc(=O)c(CC(=O)NC3C=CS(=O)(=O)C3)c(C)c2cc1Cl +466383,COc1c(Cl)cc2c(C)c(CC(=O)NC3C=CS(=O)(=O)C3)c(=O)oc2c1,442.03689,[M+FA]-,20.0,val,COc1cc2oc(=O)c(CC(=O)NC3C=CS(=O)(=O)C3)c(C)c2cc1Cl +466384,COc1c(Cl)cc2c(C)c(CC(=O)NC3C=CS(=O)(=O)C3)c(=O)oc2c1,398.04596,[M+H]+,20.0,val,COc1cc2oc(=O)c(CC(=O)NC3C=CS(=O)(=O)C3)c(C)c2cc1Cl +466385,COc1c(Cl)cc2c(C)c(CC(=O)NC3C=CS(=O)(=O)C3)c(=O)oc2c1,398.04596,[M+H]+,20.0,val,COc1cc2oc(=O)c(CC(=O)NC3C=CS(=O)(=O)C3)c(C)c2cc1Cl +466386,COc1c(Cl)cc2c(C)c(CC(=O)NC3C=CS(=O)(=O)C3)c(=O)oc2c1,398.04596,[M+H]+,60.0,val,COc1cc2oc(=O)c(CC(=O)NC3C=CS(=O)(=O)C3)c(C)c2cc1Cl +466387,COc1c(Cl)cc2c(C)c(CC(=O)NC3C=CS(=O)(=O)C3)c(=O)oc2c1,398.04596,[M+H]+,15.0,val,COc1cc2oc(=O)c(CC(=O)NC3C=CS(=O)(=O)C3)c(C)c2cc1Cl +466388,COc1c(Cl)cc2c(C)c(CC(=O)NC3C=CS(=O)(=O)C3)c(=O)oc2c1,398.04596,[M+H]+,20.0,val,COc1cc2oc(=O)c(CC(=O)NC3C=CS(=O)(=O)C3)c(C)c2cc1Cl +466389,O=C(Cc1ccccc1)NCCOc1cccc(C(F)(F)F)c1,368.11152,[M+FA]-,20.0,val,O=C(Cc1ccccc1)NCCOc1cccc(C(F)(F)F)c1 +466390,O=C(Cc1ccccc1)NCCOc1cccc(C(F)(F)F)c1,368.11152,[M+FA]-,20.0,val,O=C(Cc1ccccc1)NCCOc1cccc(C(F)(F)F)c1 +466391,O=C(Cc1ccccc1)NCCOc1cccc(C(F)(F)F)c1,368.11152,[M+FA]-,60.0,val,O=C(Cc1ccccc1)NCCOc1cccc(C(F)(F)F)c1 +466392,O=C(Cc1ccccc1)NCCOc1cccc(C(F)(F)F)c1,368.11152,[M+FA]-,15.0,val,O=C(Cc1ccccc1)NCCOc1cccc(C(F)(F)F)c1 +466393,O=C(Cc1ccccc1)NCCOc1cccc(C(F)(F)F)c1,368.11152,[M+FA]-,20.0,val,O=C(Cc1ccccc1)NCCOc1cccc(C(F)(F)F)c1 +466394,O=C(NCC(O)Cc1ccccc1)c1cccc(C(F)(F)F)c1,322.10604,[M-H]-,20.0,val,O=C(NCC(O)Cc1ccccc1)c1cccc(C(F)(F)F)c1 +466395,O=C(NCC(O)Cc1ccccc1)c1cccc(C(F)(F)F)c1,322.10604,[M-H]-,20.0,val,O=C(NCC(O)Cc1ccccc1)c1cccc(C(F)(F)F)c1 +466396,O=C(NCC(O)Cc1ccccc1)c1cccc(C(F)(F)F)c1,322.10604,[M-H]-,60.0,val,O=C(NCC(O)Cc1ccccc1)c1cccc(C(F)(F)F)c1 +466397,O=C(NCC(O)Cc1ccccc1)c1cccc(C(F)(F)F)c1,322.10604,[M-H]-,30.0,val,O=C(NCC(O)Cc1ccccc1)c1cccc(C(F)(F)F)c1 +466398,O=C(NCC(O)Cc1ccccc1)c1cccc(C(F)(F)F)c1,322.10604,[M-H]-,20.0,val,O=C(NCC(O)Cc1ccccc1)c1cccc(C(F)(F)F)c1 +466399,O=C(NCC(O)Cc1ccccc1)c1cccc(C(F)(F)F)c1,322.10604,[M-H]-,20.0,val,O=C(NCC(O)Cc1ccccc1)c1cccc(C(F)(F)F)c1 +466400,O=C(NCC(O)Cc1ccccc1)c1cccc(C(F)(F)F)c1,322.10604,[M-H]-,30.0,val,O=C(NCC(O)Cc1ccccc1)c1cccc(C(F)(F)F)c1 +466401,O=C(NCC(O)Cc1ccccc1)c1cccc(C(F)(F)F)c1,322.10604,[M-H]-,60.0,val,O=C(NCC(O)Cc1ccccc1)c1cccc(C(F)(F)F)c1 +466402,O=C(NCC(O)Cc1ccccc1)c1cccc(C(F)(F)F)c1,358.08271,[M+Cl]-,20.0,val,O=C(NCC(O)Cc1ccccc1)c1cccc(C(F)(F)F)c1 +466403,O=C(NCC(O)Cc1ccccc1)c1cccc(C(F)(F)F)c1,358.08271,[M+Cl]-,20.0,val,O=C(NCC(O)Cc1ccccc1)c1cccc(C(F)(F)F)c1 +466404,O=C(NCC(O)Cc1ccccc1)c1cccc(C(F)(F)F)c1,358.08271,[M+Cl]-,60.0,val,O=C(NCC(O)Cc1ccccc1)c1cccc(C(F)(F)F)c1 +466405,O=C(NCC(O)Cc1ccccc1)c1cccc(C(F)(F)F)c1,358.08271,[M+Cl]-,15.0,val,O=C(NCC(O)Cc1ccccc1)c1cccc(C(F)(F)F)c1 +466406,O=C(NCC(O)Cc1ccccc1)c1cccc(C(F)(F)F)c1,358.08271,[M+Cl]-,20.0,val,O=C(NCC(O)Cc1ccccc1)c1cccc(C(F)(F)F)c1 +466407,O=C(NCC(O)Cc1ccccc1)c1cccc(C(F)(F)F)c1,368.11152,[M+FA]-,20.0,val,O=C(NCC(O)Cc1ccccc1)c1cccc(C(F)(F)F)c1 +466408,O=C(NCC(O)Cc1ccccc1)c1cccc(C(F)(F)F)c1,368.11152,[M+FA]-,20.0,val,O=C(NCC(O)Cc1ccccc1)c1cccc(C(F)(F)F)c1 +466409,O=C(NCC(O)Cc1ccccc1)c1cccc(C(F)(F)F)c1,368.11152,[M+FA]-,60.0,val,O=C(NCC(O)Cc1ccccc1)c1cccc(C(F)(F)F)c1 +466410,O=C(NCC(O)Cc1ccccc1)c1cccc(C(F)(F)F)c1,368.11152,[M+FA]-,15.0,val,O=C(NCC(O)Cc1ccccc1)c1cccc(C(F)(F)F)c1 +466411,O=C(NCC(O)Cc1ccccc1)c1cccc(C(F)(F)F)c1,368.11152,[M+FA]-,20.0,val,O=C(NCC(O)Cc1ccccc1)c1cccc(C(F)(F)F)c1 +466412,O=C(NCC(O)Cc1ccccc1)c1cccc(C(F)(F)F)c1,324.12059,[M+H]+,20.0,val,O=C(NCC(O)Cc1ccccc1)c1cccc(C(F)(F)F)c1 +466413,O=C(NCC(O)Cc1ccccc1)c1cccc(C(F)(F)F)c1,324.12059,[M+H]+,20.0,val,O=C(NCC(O)Cc1ccccc1)c1cccc(C(F)(F)F)c1 +466414,O=C(NCC(O)Cc1ccccc1)c1cccc(C(F)(F)F)c1,324.12059,[M+H]+,15.0,val,O=C(NCC(O)Cc1ccccc1)c1cccc(C(F)(F)F)c1 +466415,O=C(NCC(O)Cc1ccccc1)c1cccc(C(F)(F)F)c1,324.12059,[M+H]+,60.0,val,O=C(NCC(O)Cc1ccccc1)c1cccc(C(F)(F)F)c1 +466416,O=C(NCC(O)Cc1ccccc1)c1cccc(C(F)(F)F)c1,324.12059,[M+H]+,30.0,val,O=C(NCC(O)Cc1ccccc1)c1cccc(C(F)(F)F)c1 +466417,O=C(NCC(O)Cc1ccccc1)c1cccc(C(F)(F)F)c1,324.12059,[M+H]+,20.0,val,O=C(NCC(O)Cc1ccccc1)c1cccc(C(F)(F)F)c1 +466418,O=C(NCC(O)Cc1ccccc1)c1cccc(C(F)(F)F)c1,324.12059,[M+H]+,60.0,val,O=C(NCC(O)Cc1ccccc1)c1cccc(C(F)(F)F)c1 +466419,O=C(NCC(O)Cc1ccccc1)c1cccc(C(F)(F)F)c1,324.12059,[M+H]+,20.0,val,O=C(NCC(O)Cc1ccccc1)c1cccc(C(F)(F)F)c1 +466420,O=C(Cc1ccccc1)NCCOc1cccc(C(F)(F)F)c1,324.12059,[M+H]+,20.0,val,O=C(Cc1ccccc1)NCCOc1cccc(C(F)(F)F)c1 +466421,O=C(Cc1ccccc1)NCCOc1cccc(C(F)(F)F)c1,324.12059,[M+H]+,20.0,val,O=C(Cc1ccccc1)NCCOc1cccc(C(F)(F)F)c1 +466422,O=C(Cc1ccccc1)NCCOc1cccc(C(F)(F)F)c1,324.12059,[M+H]+,60.0,val,O=C(Cc1ccccc1)NCCOc1cccc(C(F)(F)F)c1 +466423,O=C(Cc1ccccc1)NCCOc1cccc(C(F)(F)F)c1,324.12059,[M+H]+,30.0,val,O=C(Cc1ccccc1)NCCOc1cccc(C(F)(F)F)c1 +466424,O=C(Cc1ccccc1)NCCOc1cccc(C(F)(F)F)c1,324.12059,[M+H]+,20.0,val,O=C(Cc1ccccc1)NCCOc1cccc(C(F)(F)F)c1 +466425,O=C(Cc1ccccc1)NCCOc1cccc(C(F)(F)F)c1,324.12059,[M+H]+,20.0,val,O=C(Cc1ccccc1)NCCOc1cccc(C(F)(F)F)c1 +466426,O=C(Cc1ccccc1)NCCOc1cccc(C(F)(F)F)c1,324.12059,[M+H]+,30.0,val,O=C(Cc1ccccc1)NCCOc1cccc(C(F)(F)F)c1 +466427,O=C(Cc1ccccc1)NCCOc1cccc(C(F)(F)F)c1,324.12059,[M+H]+,60.0,val,O=C(Cc1ccccc1)NCCOc1cccc(C(F)(F)F)c1 +466428,O=C1CCC(NC(=O)CCc2ncc(-c3ccc(F)cc3)o2)C(=O)N1,344.10521,[M-H]-,20.0,val,O=C1CCC(NC(=O)CCc2ncc(-c3ccc(F)cc3)o2)C(=O)N1 +466429,O=C1CCC(NC(=O)CCc2ncc(-c3ccc(F)cc3)o2)C(=O)N1,344.10521,[M-H]-,20.0,val,O=C1CCC(NC(=O)CCc2ncc(-c3ccc(F)cc3)o2)C(=O)N1 +466430,O=C1CCC(NC(=O)CCc2ncc(-c3ccc(F)cc3)o2)C(=O)N1,344.10521,[M-H]-,60.0,val,O=C1CCC(NC(=O)CCc2ncc(-c3ccc(F)cc3)o2)C(=O)N1 +466431,O=C1CCC(NC(=O)CCc2ncc(-c3ccc(F)cc3)o2)C(=O)N1,344.10521,[M-H]-,30.0,val,O=C1CCC(NC(=O)CCc2ncc(-c3ccc(F)cc3)o2)C(=O)N1 +466432,O=C1CCC(NC(=O)CCc2ncc(-c3ccc(F)cc3)o2)C(=O)N1,344.10521,[M-H]-,20.0,val,O=C1CCC(NC(=O)CCc2ncc(-c3ccc(F)cc3)o2)C(=O)N1 +466433,O=C1CCC(NC(=O)CCc2ncc(-c3ccc(F)cc3)o2)C(=O)N1,344.10521,[M-H]-,60.0,val,O=C1CCC(NC(=O)CCc2ncc(-c3ccc(F)cc3)o2)C(=O)N1 +466434,O=C1CCC(NC(=O)CCc2ncc(-c3ccc(F)cc3)o2)C(=O)N1,344.10521,[M-H]-,30.0,val,O=C1CCC(NC(=O)CCc2ncc(-c3ccc(F)cc3)o2)C(=O)N1 +466435,O=C1CCC(NC(=O)CCc2ncc(-c3ccc(F)cc3)o2)C(=O)N1,344.10521,[M-H]-,20.0,val,O=C1CCC(NC(=O)CCc2ncc(-c3ccc(F)cc3)o2)C(=O)N1 +466436,O=C1CCC(NC(=O)CCc2ncc(-c3ccc(F)cc3)o2)C(=O)N1,380.08188,[M+Cl]-,20.0,val,O=C1CCC(NC(=O)CCc2ncc(-c3ccc(F)cc3)o2)C(=O)N1 +466437,O=C1CCC(NC(=O)CCc2ncc(-c3ccc(F)cc3)o2)C(=O)N1,380.08188,[M+Cl]-,20.0,val,O=C1CCC(NC(=O)CCc2ncc(-c3ccc(F)cc3)o2)C(=O)N1 +466438,O=C1CCC(NC(=O)CCc2ncc(-c3ccc(F)cc3)o2)C(=O)N1,380.08188,[M+Cl]-,60.0,val,O=C1CCC(NC(=O)CCc2ncc(-c3ccc(F)cc3)o2)C(=O)N1 +466439,O=C1CCC(NC(=O)CCc2ncc(-c3ccc(F)cc3)o2)C(=O)N1,380.08188,[M+Cl]-,15.0,val,O=C1CCC(NC(=O)CCc2ncc(-c3ccc(F)cc3)o2)C(=O)N1 +466440,O=C1CCC(NC(=O)CCc2ncc(-c3ccc(F)cc3)o2)C(=O)N1,380.08188,[M+Cl]-,20.0,val,O=C1CCC(NC(=O)CCc2ncc(-c3ccc(F)cc3)o2)C(=O)N1 +466441,O=C1CCC(NC(=O)CCc2ncc(-c3ccc(F)cc3)o2)C(=O)N1,346.11976,[M+H]+,20.0,val,O=C1CCC(NC(=O)CCc2ncc(-c3ccc(F)cc3)o2)C(=O)N1 +466442,O=C1CCC(NC(=O)CCc2ncc(-c3ccc(F)cc3)o2)C(=O)N1,346.11976,[M+H]+,20.0,val,O=C1CCC(NC(=O)CCc2ncc(-c3ccc(F)cc3)o2)C(=O)N1 +466443,O=C1CCC(NC(=O)CCc2ncc(-c3ccc(F)cc3)o2)C(=O)N1,346.11976,[M+H]+,30.0,val,O=C1CCC(NC(=O)CCc2ncc(-c3ccc(F)cc3)o2)C(=O)N1 +466444,O=C1CCC(NC(=O)CCc2ncc(-c3ccc(F)cc3)o2)C(=O)N1,346.11976,[M+H]+,60.0,val,O=C1CCC(NC(=O)CCc2ncc(-c3ccc(F)cc3)o2)C(=O)N1 +466445,O=C1CCC(NC(=O)CCc2ncc(-c3ccc(F)cc3)o2)C(=O)N1,346.11976,[M+H]+,20.0,val,O=C1CCC(NC(=O)CCc2ncc(-c3ccc(F)cc3)o2)C(=O)N1 +466446,O=C(NCc1ccc(F)cc1)N1CCc2nc3cc[nH]n3c(=O)c2C1,340.12153,[M-H]-,20.0,val,O=C(NCc1ccc(F)cc1)N1CCc2nc3cc[nH]n3c(=O)c2C1 +466447,O=C(NCc1ccc(F)cc1)N1CCc2nc3cc[nH]n3c(=O)c2C1,340.12153,[M-H]-,20.0,val,O=C(NCc1ccc(F)cc1)N1CCc2nc3cc[nH]n3c(=O)c2C1 +466448,O=C(NCc1ccc(F)cc1)N1CCc2nc3cc[nH]n3c(=O)c2C1,340.12153,[M-H]-,60.0,val,O=C(NCc1ccc(F)cc1)N1CCc2nc3cc[nH]n3c(=O)c2C1 +466449,O=C(NCc1ccc(F)cc1)N1CCc2nc3cc[nH]n3c(=O)c2C1,340.12153,[M-H]-,30.0,val,O=C(NCc1ccc(F)cc1)N1CCc2nc3cc[nH]n3c(=O)c2C1 +466450,O=C(NCc1ccc(F)cc1)N1CCc2nc3cc[nH]n3c(=O)c2C1,340.12153,[M-H]-,20.0,val,O=C(NCc1ccc(F)cc1)N1CCc2nc3cc[nH]n3c(=O)c2C1 +466451,O=C(NCc1ccc(F)cc1)N1CCc2nc3cc[nH]n3c(=O)c2C1,340.12153,[M-H]-,30.0,val,O=C(NCc1ccc(F)cc1)N1CCc2nc3cc[nH]n3c(=O)c2C1 +466452,O=C(NCc1ccc(F)cc1)N1CCc2nc3cc[nH]n3c(=O)c2C1,340.12153,[M-H]-,60.0,val,O=C(NCc1ccc(F)cc1)N1CCc2nc3cc[nH]n3c(=O)c2C1 +466453,O=C(NCc1ccc(F)cc1)N1CCc2nc3cc[nH]n3c(=O)c2C1,340.12153,[M-H]-,20.0,val,O=C(NCc1ccc(F)cc1)N1CCc2nc3cc[nH]n3c(=O)c2C1 +466454,O=C(NCc1ccc(F)cc1)N1CCc2nc3cc[nH]n3c(=O)c2C1,342.13608,[M+H]+,20.0,val,O=C(NCc1ccc(F)cc1)N1CCc2nc3cc[nH]n3c(=O)c2C1 +466455,O=C(NCc1ccc(F)cc1)N1CCc2nc3cc[nH]n3c(=O)c2C1,342.13608,[M+H]+,20.0,val,O=C(NCc1ccc(F)cc1)N1CCc2nc3cc[nH]n3c(=O)c2C1 +466456,O=C(NCc1ccc(F)cc1)N1CCc2nc3cc[nH]n3c(=O)c2C1,342.13608,[M+H]+,60.0,val,O=C(NCc1ccc(F)cc1)N1CCc2nc3cc[nH]n3c(=O)c2C1 +466457,O=C(NCc1ccc(F)cc1)N1CCc2nc3cc[nH]n3c(=O)c2C1,342.13608,[M+H]+,30.0,val,O=C(NCc1ccc(F)cc1)N1CCc2nc3cc[nH]n3c(=O)c2C1 +466458,O=C(NCc1ccc(F)cc1)N1CCc2nc3cc[nH]n3c(=O)c2C1,342.13608,[M+H]+,20.0,val,O=C(NCc1ccc(F)cc1)N1CCc2nc3cc[nH]n3c(=O)c2C1 +466459,O=C(NCc1ccc(F)cc1)N1CCc2nc3cc[nH]n3c(=O)c2C1,342.13608,[M+H]+,60.0,val,O=C(NCc1ccc(F)cc1)N1CCc2nc3cc[nH]n3c(=O)c2C1 +466460,O=C(NCc1ccc(F)cc1)N1CCc2nc3cc[nH]n3c(=O)c2C1,342.13608,[M+H]+,30.0,val,O=C(NCc1ccc(F)cc1)N1CCc2nc3cc[nH]n3c(=O)c2C1 +466461,O=C(NCc1ccc(F)cc1)N1CCc2nc3cc[nH]n3c(=O)c2C1,342.13608,[M+H]+,20.0,val,O=C(NCc1ccc(F)cc1)N1CCc2nc3cc[nH]n3c(=O)c2C1 +466462,Cc1ccc(-n2nnc(C(=O)NCCOc3ccc(F)cc3)n2)cc1,342.13608,[M+H]+,20.0,val,Cc1ccc(-n2nnc(C(=O)NCCOc3ccc(F)cc3)n2)cc1 +466463,Cc1ccc(-n2nnc(C(=O)NCCOc3ccc(F)cc3)n2)cc1,342.13608,[M+H]+,20.0,val,Cc1ccc(-n2nnc(C(=O)NCCOc3ccc(F)cc3)n2)cc1 +466464,Cc1ccc(-n2nnc(C(=O)NCCOc3ccc(F)cc3)n2)cc1,342.13608,[M+H]+,60.0,val,Cc1ccc(-n2nnc(C(=O)NCCOc3ccc(F)cc3)n2)cc1 +466465,Cc1ccc(-n2nnc(C(=O)NCCOc3ccc(F)cc3)n2)cc1,342.13608,[M+H]+,15.0,val,Cc1ccc(-n2nnc(C(=O)NCCOc3ccc(F)cc3)n2)cc1 +466466,Cc1ccc(-n2nnc(C(=O)NCCOc3ccc(F)cc3)n2)cc1,342.13608,[M+H]+,20.0,val,Cc1ccc(-n2nnc(C(=O)NCCOc3ccc(F)cc3)n2)cc1 +466467,CN(C(=O)COc1ccc(F)cc1)C1CN(c2nccnc2C#N)C1,323.11769,[M-H2O]+,20.0,val,CN(C(=O)COc1ccc(F)cc1)C1CN(c2nccnc2C#N)C1 +466468,CN(C(=O)COc1ccc(F)cc1)C1CN(c2nccnc2C#N)C1,323.11769,[M-H2O]+,20.0,val,CN(C(=O)COc1ccc(F)cc1)C1CN(c2nccnc2C#N)C1 +466469,CN(C(=O)COc1ccc(F)cc1)C1CN(c2nccnc2C#N)C1,323.11769,[M-H2O]+,45.0,val,CN(C(=O)COc1ccc(F)cc1)C1CN(c2nccnc2C#N)C1 +466470,CN(C(=O)COc1ccc(F)cc1)C1CN(c2nccnc2C#N)C1,323.11769,[M-H2O]+,60.0,val,CN(C(=O)COc1ccc(F)cc1)C1CN(c2nccnc2C#N)C1 +466471,CN(C(=O)COc1ccc(F)cc1)C1CN(c2nccnc2C#N)C1,323.11769,[M-H2O]+,20.0,val,CN(C(=O)COc1ccc(F)cc1)C1CN(c2nccnc2C#N)C1 +466472,CN(C(=O)COc1ccc(F)cc1)C1CN(c2nccnc2C#N)C1,323.11769,[M-H2O]+,45.0,val,CN(C(=O)COc1ccc(F)cc1)C1CN(c2nccnc2C#N)C1 +466473,CN(C(=O)COc1ccc(F)cc1)C1CN(c2nccnc2C#N)C1,323.11769,[M-H2O]+,20.0,val,CN(C(=O)COc1ccc(F)cc1)C1CN(c2nccnc2C#N)C1 +466474,CN(C(=O)COc1ccc(F)cc1)C1CN(c2nccnc2C#N)C1,323.11769,[M-H2O]+,60.0,val,CN(C(=O)COc1ccc(F)cc1)C1CN(c2nccnc2C#N)C1 +466475,CN(C(=O)COc1ccc(F)cc1)C1CN(c2nccnc2C#N)C1,342.13608,[M+H]+,20.0,val,CN(C(=O)COc1ccc(F)cc1)C1CN(c2nccnc2C#N)C1 +466476,CN(C(=O)COc1ccc(F)cc1)C1CN(c2nccnc2C#N)C1,342.13608,[M+H]+,20.0,val,CN(C(=O)COc1ccc(F)cc1)C1CN(c2nccnc2C#N)C1 +466477,CN(C(=O)COc1ccc(F)cc1)C1CN(c2nccnc2C#N)C1,342.13608,[M+H]+,60.0,val,CN(C(=O)COc1ccc(F)cc1)C1CN(c2nccnc2C#N)C1 +466478,CN(C(=O)COc1ccc(F)cc1)C1CN(c2nccnc2C#N)C1,342.13608,[M+H]+,30.0,val,CN(C(=O)COc1ccc(F)cc1)C1CN(c2nccnc2C#N)C1 +466479,CN(C(=O)COc1ccc(F)cc1)C1CN(c2nccnc2C#N)C1,342.13608,[M+H]+,20.0,val,CN(C(=O)COc1ccc(F)cc1)C1CN(c2nccnc2C#N)C1 +466480,Cc1c(C)c(C(=O)NCc2cc(F)cc3c2OCOC3)c(-n2cnnn2)s1,424.06519,[M+Cl]-,20.0,val,Cc1sc(-n2cnnn2)c(C(=O)NCc2cc(F)cc3c2OCOC3)c1C +466481,Cc1c(C)c(C(=O)NCc2cc(F)cc3c2OCOC3)c(-n2cnnn2)s1,424.06519,[M+Cl]-,20.0,val,Cc1sc(-n2cnnn2)c(C(=O)NCc2cc(F)cc3c2OCOC3)c1C +466482,Cc1c(C)c(C(=O)NCc2cc(F)cc3c2OCOC3)c(-n2cnnn2)s1,424.06519,[M+Cl]-,60.0,val,Cc1sc(-n2cnnn2)c(C(=O)NCc2cc(F)cc3c2OCOC3)c1C +466483,Cc1c(C)c(C(=O)NCc2cc(F)cc3c2OCOC3)c(-n2cnnn2)s1,424.06519,[M+Cl]-,30.0,val,Cc1sc(-n2cnnn2)c(C(=O)NCc2cc(F)cc3c2OCOC3)c1C +466484,Cc1c(C)c(C(=O)NCc2cc(F)cc3c2OCOC3)c(-n2cnnn2)s1,424.06519,[M+Cl]-,20.0,val,Cc1sc(-n2cnnn2)c(C(=O)NCc2cc(F)cc3c2OCOC3)c1C +466485,Cc1c(C)c(C(=O)NCc2cc(F)cc3c2OCOC3)c(-n2cnnn2)s1,390.10307,[M+H]+,20.0,val,Cc1sc(-n2cnnn2)c(C(=O)NCc2cc(F)cc3c2OCOC3)c1C +466486,Cc1c(C)c(C(=O)NCc2cc(F)cc3c2OCOC3)c(-n2cnnn2)s1,390.10307,[M+H]+,20.0,val,Cc1sc(-n2cnnn2)c(C(=O)NCc2cc(F)cc3c2OCOC3)c1C +466487,Cc1c(C)c(C(=O)NCc2cc(F)cc3c2OCOC3)c(-n2cnnn2)s1,390.10307,[M+H]+,60.0,val,Cc1sc(-n2cnnn2)c(C(=O)NCc2cc(F)cc3c2OCOC3)c1C +466488,Cc1c(C)c(C(=O)NCc2cc(F)cc3c2OCOC3)c(-n2cnnn2)s1,390.10307,[M+H]+,15.0,val,Cc1sc(-n2cnnn2)c(C(=O)NCc2cc(F)cc3c2OCOC3)c1C +466489,Cc1c(C)c(C(=O)NCc2cc(F)cc3c2OCOC3)c(-n2cnnn2)s1,390.10307,[M+H]+,20.0,val,Cc1sc(-n2cnnn2)c(C(=O)NCc2cc(F)cc3c2OCOC3)c1C +466490,Cc1ncc(-c2ccc(NS(=O)(=O)c3ccccc3C)cc2)o1,327.08089,[M-H]-,20.0,val,Cc1ncc(-c2ccc(NS(=O)(=O)c3ccccc3C)cc2)o1 +466491,Cc1ncc(-c2ccc(NS(=O)(=O)c3ccccc3C)cc2)o1,327.08089,[M-H]-,20.0,val,Cc1ncc(-c2ccc(NS(=O)(=O)c3ccccc3C)cc2)o1 +466492,Cc1ncc(-c2ccc(NS(=O)(=O)c3ccccc3C)cc2)o1,327.08089,[M-H]-,60.0,val,Cc1ncc(-c2ccc(NS(=O)(=O)c3ccccc3C)cc2)o1 +466493,Cc1ncc(-c2ccc(NS(=O)(=O)c3ccccc3C)cc2)o1,327.08089,[M-H]-,20.0,val,Cc1ncc(-c2ccc(NS(=O)(=O)c3ccccc3C)cc2)o1 +466494,Cc1ncc(-c2ccc(NS(=O)(=O)c3ccccc3C)cc2)o1,327.08089,[M-H]-,45.0,val,Cc1ncc(-c2ccc(NS(=O)(=O)c3ccccc3C)cc2)o1 +466495,Cc1ncc(-c2ccc(NS(=O)(=O)c3ccccc3C)cc2)o1,327.08089,[M-H]-,60.0,val,Cc1ncc(-c2ccc(NS(=O)(=O)c3ccccc3C)cc2)o1 +466496,Cc1ncc(-c2ccc(NS(=O)(=O)c3ccccc3C)cc2)o1,327.08089,[M-H]-,20.0,val,Cc1ncc(-c2ccc(NS(=O)(=O)c3ccccc3C)cc2)o1 +466497,Cc1ncc(-c2ccc(NS(=O)(=O)c3ccccc3C)cc2)o1,327.08089,[M-H]-,45.0,val,Cc1ncc(-c2ccc(NS(=O)(=O)c3ccccc3C)cc2)o1 +466498,Cc1ncc(-c2ccc(NS(=O)(=O)c3ccccc3C)cc2)o1,329.09544,[M+H]+,20.0,val,Cc1ncc(-c2ccc(NS(=O)(=O)c3ccccc3C)cc2)o1 +466499,Cc1ncc(-c2ccc(NS(=O)(=O)c3ccccc3C)cc2)o1,329.09544,[M+H]+,20.0,val,Cc1ncc(-c2ccc(NS(=O)(=O)c3ccccc3C)cc2)o1 +466500,Cc1ncc(-c2ccc(NS(=O)(=O)c3ccccc3C)cc2)o1,329.09544,[M+H]+,60.0,val,Cc1ncc(-c2ccc(NS(=O)(=O)c3ccccc3C)cc2)o1 +466501,Cc1ncc(-c2ccc(NS(=O)(=O)c3ccccc3C)cc2)o1,329.09544,[M+H]+,20.0,val,Cc1ncc(-c2ccc(NS(=O)(=O)c3ccccc3C)cc2)o1 +466502,Cc1ncc(-c2ccc(NS(=O)(=O)c3ccccc3C)cc2)o1,329.09544,[M+H]+,45.0,val,Cc1ncc(-c2ccc(NS(=O)(=O)c3ccccc3C)cc2)o1 +466503,Cc1ncc(-c2ccc(NS(=O)(=O)c3ccccc3C)cc2)o1,329.09544,[M+H]+,60.0,val,Cc1ncc(-c2ccc(NS(=O)(=O)c3ccccc3C)cc2)o1 +466504,Cc1ncc(-c2ccc(NS(=O)(=O)c3ccccc3C)cc2)o1,329.09544,[M+H]+,20.0,val,Cc1ncc(-c2ccc(NS(=O)(=O)c3ccccc3C)cc2)o1 +466505,Cc1ncc(-c2ccc(NS(=O)(=O)c3ccccc3C)cc2)o1,329.09544,[M+H]+,45.0,val,Cc1ncc(-c2ccc(NS(=O)(=O)c3ccccc3C)cc2)o1 +466506,CCOc1ccc2cc(S(=O)(=O)Nc3ccncc3)ccc2c1,327.08089,[M-H]-,20.0,val,CCOc1ccc2cc(S(=O)(=O)Nc3ccncc3)ccc2c1 +466507,CCOc1ccc2cc(S(=O)(=O)Nc3ccncc3)ccc2c1,327.08089,[M-H]-,20.0,val,CCOc1ccc2cc(S(=O)(=O)Nc3ccncc3)ccc2c1 +466508,CCOc1ccc2cc(S(=O)(=O)Nc3ccncc3)ccc2c1,327.08089,[M-H]-,45.0,val,CCOc1ccc2cc(S(=O)(=O)Nc3ccncc3)ccc2c1 +466509,CCOc1ccc2cc(S(=O)(=O)Nc3ccncc3)ccc2c1,327.08089,[M-H]-,60.0,val,CCOc1ccc2cc(S(=O)(=O)Nc3ccncc3)ccc2c1 +466510,CCOc1ccc2cc(S(=O)(=O)Nc3ccncc3)ccc2c1,327.08089,[M-H]-,20.0,val,CCOc1ccc2cc(S(=O)(=O)Nc3ccncc3)ccc2c1 +466511,COc1ccccc1NC(=O)CC1Sc2ccccc2NC1=O,327.08089,[M-H]-,20.0,val,COc1ccccc1NC(=O)CC1Sc2ccccc2NC1=O +466512,COc1ccccc1NC(=O)CC1Sc2ccccc2NC1=O,327.08089,[M-H]-,20.0,val,COc1ccccc1NC(=O)CC1Sc2ccccc2NC1=O +466513,COc1ccccc1NC(=O)CC1Sc2ccccc2NC1=O,327.08089,[M-H]-,60.0,val,COc1ccccc1NC(=O)CC1Sc2ccccc2NC1=O +466514,COc1ccccc1NC(=O)CC1Sc2ccccc2NC1=O,327.08089,[M-H]-,30.0,val,COc1ccccc1NC(=O)CC1Sc2ccccc2NC1=O +466515,COc1ccccc1NC(=O)CC1Sc2ccccc2NC1=O,327.08089,[M-H]-,20.0,val,COc1ccccc1NC(=O)CC1Sc2ccccc2NC1=O +466516,Cc1ccc2nc(NC(=O)C3C4CC5OC(=O)C3C5C4)sc2c1,327.08089,[M-H]-,20.0,val,Cc1ccc2nc(NC(=O)C3C4CC5OC(=O)C3C5C4)sc2c1 +466517,Cc1ccc2nc(NC(=O)C3C4CC5OC(=O)C3C5C4)sc2c1,327.08089,[M-H]-,20.0,val,Cc1ccc2nc(NC(=O)C3C4CC5OC(=O)C3C5C4)sc2c1 +466518,Cc1ccc2nc(NC(=O)C3C4CC5OC(=O)C3C5C4)sc2c1,327.08089,[M-H]-,45.0,val,Cc1ccc2nc(NC(=O)C3C4CC5OC(=O)C3C5C4)sc2c1 +466519,Cc1ccc2nc(NC(=O)C3C4CC5OC(=O)C3C5C4)sc2c1,327.08089,[M-H]-,60.0,val,Cc1ccc2nc(NC(=O)C3C4CC5OC(=O)C3C5C4)sc2c1 +466520,Cc1ccc2nc(NC(=O)C3C4CC5OC(=O)C3C5C4)sc2c1,327.08089,[M-H]-,20.0,val,Cc1ccc2nc(NC(=O)C3C4CC5OC(=O)C3C5C4)sc2c1 +466521,Cc1ccc2nc(NC(=O)C3C4CC5OC(=O)C3C5C4)sc2c1,327.08089,[M-H]-,45.0,val,Cc1ccc2nc(NC(=O)C3C4CC5OC(=O)C3C5C4)sc2c1 +466522,Cc1ccc2nc(NC(=O)C3C4CC5OC(=O)C3C5C4)sc2c1,327.08089,[M-H]-,20.0,val,Cc1ccc2nc(NC(=O)C3C4CC5OC(=O)C3C5C4)sc2c1 +466523,Cc1ccc2nc(NC(=O)C3C4CC5OC(=O)C3C5C4)sc2c1,327.08089,[M-H]-,60.0,val,Cc1ccc2nc(NC(=O)C3C4CC5OC(=O)C3C5C4)sc2c1 +466524,COc1ccc(S(=O)(=O)Nc2ccc(-n3cccc3)cc2)cc1,327.08089,[M-H]-,20.0,val,COc1ccc(S(=O)(=O)Nc2ccc(-n3cccc3)cc2)cc1 +466525,COc1ccc(S(=O)(=O)Nc2ccc(-n3cccc3)cc2)cc1,327.08089,[M-H]-,20.0,val,COc1ccc(S(=O)(=O)Nc2ccc(-n3cccc3)cc2)cc1 +466526,COc1ccc(S(=O)(=O)Nc2ccc(-n3cccc3)cc2)cc1,327.08089,[M-H]-,45.0,val,COc1ccc(S(=O)(=O)Nc2ccc(-n3cccc3)cc2)cc1 +466527,COc1ccc(S(=O)(=O)Nc2ccc(-n3cccc3)cc2)cc1,327.08089,[M-H]-,60.0,val,COc1ccc(S(=O)(=O)Nc2ccc(-n3cccc3)cc2)cc1 +466528,COc1ccc(S(=O)(=O)Nc2ccc(-n3cccc3)cc2)cc1,327.08089,[M-H]-,20.0,val,COc1ccc(S(=O)(=O)Nc2ccc(-n3cccc3)cc2)cc1 +466529,COc1ccc(S(=O)(=O)Nc2ccc(-n3cccc3)cc2)cc1,327.08089,[M-H]-,45.0,val,COc1ccc(S(=O)(=O)Nc2ccc(-n3cccc3)cc2)cc1 +466530,COc1ccc(S(=O)(=O)Nc2ccc(-n3cccc3)cc2)cc1,327.08089,[M-H]-,20.0,val,COc1ccc(S(=O)(=O)Nc2ccc(-n3cccc3)cc2)cc1 +466531,COc1ccc(S(=O)(=O)Nc2ccc(-n3cccc3)cc2)cc1,327.08089,[M-H]-,60.0,val,COc1ccc(S(=O)(=O)Nc2ccc(-n3cccc3)cc2)cc1 +466532,O=C(N/N=C/c1cccc(OC2CSC2)c1)c1ccccc1O,327.08089,[M-H]-,20.0,val,O=C(N/N=C/c1cccc(OC2CSC2)c1)c1ccccc1O +466533,O=C(N/N=C/c1cccc(OC2CSC2)c1)c1ccccc1O,327.08089,[M-H]-,20.0,val,O=C(N/N=C/c1cccc(OC2CSC2)c1)c1ccccc1O +466534,O=C(N/N=C/c1cccc(OC2CSC2)c1)c1ccccc1O,327.08089,[M-H]-,45.0,val,O=C(N/N=C/c1cccc(OC2CSC2)c1)c1ccccc1O +466535,O=C(N/N=C/c1cccc(OC2CSC2)c1)c1ccccc1O,327.08089,[M-H]-,60.0,val,O=C(N/N=C/c1cccc(OC2CSC2)c1)c1ccccc1O +466536,O=C(N/N=C/c1cccc(OC2CSC2)c1)c1ccccc1O,327.08089,[M-H]-,20.0,val,O=C(N/N=C/c1cccc(OC2CSC2)c1)c1ccccc1O +466537,O=C(N/N=C/c1cccc(OC2CSC2)c1)c1ccccc1O,327.08089,[M-H]-,20.0,val,O=C(N/N=C/c1cccc(OC2CSC2)c1)c1ccccc1O +466538,O=C(N/N=C/c1cccc(OC2CSC2)c1)c1ccccc1O,327.08089,[M-H]-,45.0,val,O=C(N/N=C/c1cccc(OC2CSC2)c1)c1ccccc1O +466539,O=C(N/N=C/c1cccc(OC2CSC2)c1)c1ccccc1O,327.08089,[M-H]-,60.0,val,O=C(N/N=C/c1cccc(OC2CSC2)c1)c1ccccc1O +466540,O=C(Cn1c(=O)oc2ccccc21)NCC1(c2ccsc2)CC1,327.08089,[M-H]-,20.0,val,O=C(Cn1c(=O)oc2ccccc21)NCC1(c2ccsc2)CC1 +466541,O=C(Cn1c(=O)oc2ccccc21)NCC1(c2ccsc2)CC1,327.08089,[M-H]-,20.0,val,O=C(Cn1c(=O)oc2ccccc21)NCC1(c2ccsc2)CC1 +466542,O=C(Cn1c(=O)oc2ccccc21)NCC1(c2ccsc2)CC1,327.08089,[M-H]-,60.0,val,O=C(Cn1c(=O)oc2ccccc21)NCC1(c2ccsc2)CC1 +466543,O=C(Cn1c(=O)oc2ccccc21)NCC1(c2ccsc2)CC1,327.08089,[M-H]-,30.0,val,O=C(Cn1c(=O)oc2ccccc21)NCC1(c2ccsc2)CC1 +466544,O=C(Cn1c(=O)oc2ccccc21)NCC1(c2ccsc2)CC1,327.08089,[M-H]-,20.0,val,O=C(Cn1c(=O)oc2ccccc21)NCC1(c2ccsc2)CC1 +466545,O=C1CCc2cc(S(=O)(=O)N3CCc4ccccc43)ccc2N1,327.08089,[M-H]-,20.0,val,O=C1CCc2cc(S(=O)(=O)N3CCc4ccccc43)ccc2N1 +466546,O=C1CCc2cc(S(=O)(=O)N3CCc4ccccc43)ccc2N1,327.08089,[M-H]-,20.0,val,O=C1CCc2cc(S(=O)(=O)N3CCc4ccccc43)ccc2N1 +466547,O=C1CCc2cc(S(=O)(=O)N3CCc4ccccc43)ccc2N1,327.08089,[M-H]-,60.0,val,O=C1CCc2cc(S(=O)(=O)N3CCc4ccccc43)ccc2N1 +466548,O=C1CCc2cc(S(=O)(=O)N3CCc4ccccc43)ccc2N1,327.08089,[M-H]-,30.0,val,O=C1CCc2cc(S(=O)(=O)N3CCc4ccccc43)ccc2N1 +466549,O=C1CCc2cc(S(=O)(=O)N3CCc4ccccc43)ccc2N1,327.08089,[M-H]-,20.0,val,O=C1CCc2cc(S(=O)(=O)N3CCc4ccccc43)ccc2N1 +466550,CCOC(=O)c1sc2nc(Cc3ccccc3)[nH]c(=O)c2c1C,327.08089,[M-H]-,20.0,val,CCOC(=O)c1sc2nc(Cc3ccccc3)[nH]c(=O)c2c1C +466551,CCOC(=O)c1sc2nc(Cc3ccccc3)[nH]c(=O)c2c1C,327.08089,[M-H]-,20.0,val,CCOC(=O)c1sc2nc(Cc3ccccc3)[nH]c(=O)c2c1C +466552,CCOC(=O)c1sc2nc(Cc3ccccc3)[nH]c(=O)c2c1C,327.08089,[M-H]-,60.0,val,CCOC(=O)c1sc2nc(Cc3ccccc3)[nH]c(=O)c2c1C +466553,CCOC(=O)c1sc2nc(Cc3ccccc3)[nH]c(=O)c2c1C,327.08089,[M-H]-,20.0,val,CCOC(=O)c1sc2nc(Cc3ccccc3)[nH]c(=O)c2c1C +466554,CCOC(=O)c1sc2nc(Cc3ccccc3)[nH]c(=O)c2c1C,327.08089,[M-H]-,60.0,val,CCOC(=O)c1sc2nc(Cc3ccccc3)[nH]c(=O)c2c1C +466555,CC(O)(CNC(=O)c1csc(-c2ccccc2)n1)c1ccco1,363.05756,[M+Cl]-,20.0,val,CC(O)(CNC(=O)c1csc(-c2ccccc2)n1)c1ccco1 +466556,CC(O)(CNC(=O)c1csc(-c2ccccc2)n1)c1ccco1,363.05756,[M+Cl]-,15.0,val,CC(O)(CNC(=O)c1csc(-c2ccccc2)n1)c1ccco1 +466557,O=C1OC2(CCN(C(=O)Nc3cccs3)CC2)c2ccccc21,327.08089,[M-H]-,20.0,val,O=C1OC2(CCN(C(=O)Nc3cccs3)CC2)c2ccccc21 +466558,O=C1OC2(CCN(C(=O)Nc3cccs3)CC2)c2ccccc21,327.08089,[M-H]-,20.0,val,O=C1OC2(CCN(C(=O)Nc3cccs3)CC2)c2ccccc21 +466559,O=C1OC2(CCN(C(=O)Nc3cccs3)CC2)c2ccccc21,327.08089,[M-H]-,60.0,val,O=C1OC2(CCN(C(=O)Nc3cccs3)CC2)c2ccccc21 +466560,O=C1OC2(CCN(C(=O)Nc3cccs3)CC2)c2ccccc21,327.08089,[M-H]-,30.0,val,O=C1OC2(CCN(C(=O)Nc3cccs3)CC2)c2ccccc21 +466561,O=C1OC2(CCN(C(=O)Nc3cccs3)CC2)c2ccccc21,327.08089,[M-H]-,20.0,val,O=C1OC2(CCN(C(=O)Nc3cccs3)CC2)c2ccccc21 +466562,COc1ccc(-c2noc(CSc3ccccc3)n2)cc1OC,329.09544,[M+H]+,20.0,val,COc1ccc(-c2noc(CSc3ccccc3)n2)cc1OC +466563,COc1ccc(-c2noc(CSc3ccccc3)n2)cc1OC,329.09544,[M+H]+,20.0,val,COc1ccc(-c2noc(CSc3ccccc3)n2)cc1OC +466564,COc1ccc(-c2noc(CSc3ccccc3)n2)cc1OC,329.09544,[M+H]+,60.0,val,COc1ccc(-c2noc(CSc3ccccc3)n2)cc1OC +466565,COc1ccc(-c2noc(CSc3ccccc3)n2)cc1OC,329.09544,[M+H]+,30.0,val,COc1ccc(-c2noc(CSc3ccccc3)n2)cc1OC +466566,COc1ccc(-c2noc(CSc3ccccc3)n2)cc1OC,329.09544,[M+H]+,20.0,val,COc1ccc(-c2noc(CSc3ccccc3)n2)cc1OC +466567,CCOC(=O)c1sc2nc(Cc3ccccc3)[nH]c(=O)c2c1C,329.09544,[M+H]+,20.0,val,CCOC(=O)c1sc2nc(Cc3ccccc3)[nH]c(=O)c2c1C +466568,CCOC(=O)c1sc2nc(Cc3ccccc3)[nH]c(=O)c2c1C,329.09544,[M+H]+,20.0,val,CCOC(=O)c1sc2nc(Cc3ccccc3)[nH]c(=O)c2c1C +466569,CCOC(=O)c1sc2nc(Cc3ccccc3)[nH]c(=O)c2c1C,329.09544,[M+H]+,45.0,val,CCOC(=O)c1sc2nc(Cc3ccccc3)[nH]c(=O)c2c1C +466570,CCOC(=O)c1sc2nc(Cc3ccccc3)[nH]c(=O)c2c1C,329.09544,[M+H]+,60.0,val,CCOC(=O)c1sc2nc(Cc3ccccc3)[nH]c(=O)c2c1C +466571,CCOC(=O)c1sc2nc(Cc3ccccc3)[nH]c(=O)c2c1C,329.09544,[M+H]+,20.0,val,CCOC(=O)c1sc2nc(Cc3ccccc3)[nH]c(=O)c2c1C +466572,COc1cccc(C(=O)Cn2cnc3sc(C)c(C)c3c2=O)c1,329.09544,[M+H]+,20.0,val,COc1cccc(C(=O)Cn2cnc3sc(C)c(C)c3c2=O)c1 +466573,COc1cccc(C(=O)Cn2cnc3sc(C)c(C)c3c2=O)c1,329.09544,[M+H]+,20.0,val,COc1cccc(C(=O)Cn2cnc3sc(C)c(C)c3c2=O)c1 +466574,COc1cccc(C(=O)Cn2cnc3sc(C)c(C)c3c2=O)c1,329.09544,[M+H]+,45.0,val,COc1cccc(C(=O)Cn2cnc3sc(C)c(C)c3c2=O)c1 +466575,COc1cccc(C(=O)Cn2cnc3sc(C)c(C)c3c2=O)c1,329.09544,[M+H]+,60.0,val,COc1cccc(C(=O)Cn2cnc3sc(C)c(C)c3c2=O)c1 +466576,COc1cccc(C(=O)Cn2cnc3sc(C)c(C)c3c2=O)c1,329.09544,[M+H]+,20.0,val,COc1cccc(C(=O)Cn2cnc3sc(C)c(C)c3c2=O)c1 +466577,COc1cccc(C(=O)Cn2cnc3sc(C)c(C)c3c2=O)c1,329.09544,[M+H]+,60.0,val,COc1cccc(C(=O)Cn2cnc3sc(C)c(C)c3c2=O)c1 +466578,COc1cccc(C(=O)Cn2cnc3sc(C)c(C)c3c2=O)c1,329.09544,[M+H]+,45.0,val,COc1cccc(C(=O)Cn2cnc3sc(C)c(C)c3c2=O)c1 +466579,COc1cccc(C(=O)Cn2cnc3sc(C)c(C)c3c2=O)c1,329.09544,[M+H]+,20.0,val,COc1cccc(C(=O)Cn2cnc3sc(C)c(C)c3c2=O)c1 +466580,Cc1cc(C)c(C(=O)CSc2nnc(-c3ccco3)o2)c(C)c1,329.09544,[M+H]+,20.0,val,Cc1cc(C)c(C(=O)CSc2nnc(-c3ccco3)o2)c(C)c1 +466581,Cc1cc(C)c(C(=O)CSc2nnc(-c3ccco3)o2)c(C)c1,329.09544,[M+H]+,20.0,val,Cc1cc(C)c(C(=O)CSc2nnc(-c3ccco3)o2)c(C)c1 +466582,Cc1cc(C)c(C(=O)CSc2nnc(-c3ccco3)o2)c(C)c1,329.09544,[M+H]+,30.0,val,Cc1cc(C)c(C(=O)CSc2nnc(-c3ccco3)o2)c(C)c1 +466583,Cc1cc(C)c(C(=O)CSc2nnc(-c3ccco3)o2)c(C)c1,329.09544,[M+H]+,60.0,val,Cc1cc(C)c(C(=O)CSc2nnc(-c3ccco3)o2)c(C)c1 +466584,Cc1cc(C)c(C(=O)CSc2nnc(-c3ccco3)o2)c(C)c1,329.09544,[M+H]+,15.0,val,Cc1cc(C)c(C(=O)CSc2nnc(-c3ccco3)o2)c(C)c1 +466585,Cc1cc(C)c(C(=O)CSc2nnc(-c3ccco3)o2)c(C)c1,329.09544,[M+H]+,20.0,val,Cc1cc(C)c(C(=O)CSc2nnc(-c3ccco3)o2)c(C)c1 +466586,Cc1cc(C)c(C(=O)CSc2nnc(-c3ccco3)o2)c(C)c1,329.09544,[M+H]+,20.0,val,Cc1cc(C)c(C(=O)CSc2nnc(-c3ccco3)o2)c(C)c1 +466587,Cc1cc(C)c(C(=O)CSc2nnc(-c3ccco3)o2)c(C)c1,329.09544,[M+H]+,60.0,val,Cc1cc(C)c(C(=O)CSc2nnc(-c3ccco3)o2)c(C)c1 +466588,COc1cccc2sc(N(Cc3ccco3)C(=O)C3CC3)nc12,329.09544,[M+H]+,20.0,val,COc1cccc2sc(N(Cc3ccco3)C(=O)C3CC3)nc12 +466589,COc1cccc2sc(N(Cc3ccco3)C(=O)C3CC3)nc12,329.09544,[M+H]+,20.0,val,COc1cccc2sc(N(Cc3ccco3)C(=O)C3CC3)nc12 +466590,COc1cccc2sc(N(Cc3ccco3)C(=O)C3CC3)nc12,329.09544,[M+H]+,60.0,val,COc1cccc2sc(N(Cc3ccco3)C(=O)C3CC3)nc12 +466591,COc1cccc2sc(N(Cc3ccco3)C(=O)C3CC3)nc12,329.09544,[M+H]+,30.0,val,COc1cccc2sc(N(Cc3ccco3)C(=O)C3CC3)nc12 +466592,COc1cccc2sc(N(Cc3ccco3)C(=O)C3CC3)nc12,329.09544,[M+H]+,20.0,val,COc1cccc2sc(N(Cc3ccco3)C(=O)C3CC3)nc12 +466593,COc1cccc2sc(N(Cc3ccco3)C(=O)C3CC3)nc12,329.09544,[M+H]+,20.0,val,COc1cccc2sc(N(Cc3ccco3)C(=O)C3CC3)nc12 +466594,COc1cccc2sc(N(Cc3ccco3)C(=O)C3CC3)nc12,329.09544,[M+H]+,30.0,val,COc1cccc2sc(N(Cc3ccco3)C(=O)C3CC3)nc12 +466595,COc1cccc2sc(N(Cc3ccco3)C(=O)C3CC3)nc12,329.09544,[M+H]+,60.0,val,COc1cccc2sc(N(Cc3ccco3)C(=O)C3CC3)nc12 +466596,COc1cccc2sc(N(Cc3ccco3)C(=O)C3CC3)nc12,351.07738,[M+Na]+,20.0,val,COc1cccc2sc(N(Cc3ccco3)C(=O)C3CC3)nc12 +466597,COc1cccc2sc(N(Cc3ccco3)C(=O)C3CC3)nc12,351.07738,[M+Na]+,20.0,val,COc1cccc2sc(N(Cc3ccco3)C(=O)C3CC3)nc12 +466598,COc1cccc2sc(N(Cc3ccco3)C(=O)C3CC3)nc12,351.07738,[M+Na]+,60.0,val,COc1cccc2sc(N(Cc3ccco3)C(=O)C3CC3)nc12 +466599,COc1cccc2sc(N(Cc3ccco3)C(=O)C3CC3)nc12,351.07738,[M+Na]+,30.0,val,COc1cccc2sc(N(Cc3ccco3)C(=O)C3CC3)nc12 +466600,COc1cccc2sc(N(Cc3ccco3)C(=O)C3CC3)nc12,351.07738,[M+Na]+,20.0,val,COc1cccc2sc(N(Cc3ccco3)C(=O)C3CC3)nc12 +466601,COc1cccc2sc(N(Cc3ccco3)C(=O)C3CC3)nc12,351.07738,[M+Na]+,20.0,val,COc1cccc2sc(N(Cc3ccco3)C(=O)C3CC3)nc12 +466602,COc1cccc2sc(N(Cc3ccco3)C(=O)C3CC3)nc12,351.07738,[M+Na]+,30.0,val,COc1cccc2sc(N(Cc3ccco3)C(=O)C3CC3)nc12 +466603,COc1cccc2sc(N(Cc3ccco3)C(=O)C3CC3)nc12,351.07738,[M+Na]+,60.0,val,COc1cccc2sc(N(Cc3ccco3)C(=O)C3CC3)nc12 +466604,CCOc1ccc(S(=O)(=O)Nc2cccc3cccnc23)cc1,329.09544,[M+H]+,20.0,val,CCOc1ccc(S(=O)(=O)Nc2cccc3cccnc23)cc1 +466605,CCOc1ccc(S(=O)(=O)Nc2cccc3cccnc23)cc1,329.09544,[M+H]+,20.0,val,CCOc1ccc(S(=O)(=O)Nc2cccc3cccnc23)cc1 +466606,CCOc1ccc(S(=O)(=O)Nc2cccc3cccnc23)cc1,329.09544,[M+H]+,60.0,val,CCOc1ccc(S(=O)(=O)Nc2cccc3cccnc23)cc1 +466607,CCOc1ccc(S(=O)(=O)Nc2cccc3cccnc23)cc1,329.09544,[M+H]+,30.0,val,CCOc1ccc(S(=O)(=O)Nc2cccc3cccnc23)cc1 +466608,CCOc1ccc(S(=O)(=O)Nc2cccc3cccnc23)cc1,329.09544,[M+H]+,20.0,val,CCOc1ccc(S(=O)(=O)Nc2cccc3cccnc23)cc1 +466609,CCOc1ccc(S(=O)(=O)Nc2cccc3cccnc23)cc1,329.09544,[M+H]+,60.0,val,CCOc1ccc(S(=O)(=O)Nc2cccc3cccnc23)cc1 +466610,CCOc1ccc(S(=O)(=O)Nc2cccc3cccnc23)cc1,329.09544,[M+H]+,30.0,val,CCOc1ccc(S(=O)(=O)Nc2cccc3cccnc23)cc1 +466611,CCOc1ccc(S(=O)(=O)Nc2cccc3cccnc23)cc1,329.09544,[M+H]+,20.0,val,CCOc1ccc(S(=O)(=O)Nc2cccc3cccnc23)cc1 +466612,c1coc(Cn2ccnc2SCC2COc3ccccc3O2)c1,329.09544,[M+H]+,20.0,val,c1coc(Cn2ccnc2SCC2COc3ccccc3O2)c1 +466613,c1coc(Cn2ccnc2SCC2COc3ccccc3O2)c1,329.09544,[M+H]+,20.0,val,c1coc(Cn2ccnc2SCC2COc3ccccc3O2)c1 +466614,c1coc(Cn2ccnc2SCC2COc3ccccc3O2)c1,329.09544,[M+H]+,60.0,val,c1coc(Cn2ccnc2SCC2COc3ccccc3O2)c1 +466615,c1coc(Cn2ccnc2SCC2COc3ccccc3O2)c1,329.09544,[M+H]+,30.0,val,c1coc(Cn2ccnc2SCC2COc3ccccc3O2)c1 +466616,c1coc(Cn2ccnc2SCC2COc3ccccc3O2)c1,329.09544,[M+H]+,20.0,val,c1coc(Cn2ccnc2SCC2COc3ccccc3O2)c1 +466617,c1coc(Cn2ccnc2SCC2COc3ccccc3O2)c1,329.09544,[M+H]+,20.0,val,c1coc(Cn2ccnc2SCC2COc3ccccc3O2)c1 +466618,c1coc(Cn2ccnc2SCC2COc3ccccc3O2)c1,329.09544,[M+H]+,60.0,val,c1coc(Cn2ccnc2SCC2COc3ccccc3O2)c1 +466619,c1coc(Cn2ccnc2SCC2COc3ccccc3O2)c1,329.09544,[M+H]+,30.0,val,c1coc(Cn2ccnc2SCC2COc3ccccc3O2)c1 +466620,Cc1ccc(S(=O)(=O)N(Cc2ccco2)c2ccccn2)cc1,329.09544,[M+H]+,20.0,val,Cc1ccc(S(=O)(=O)N(Cc2ccco2)c2ccccn2)cc1 +466621,Cc1ccc(S(=O)(=O)N(Cc2ccco2)c2ccccn2)cc1,329.09544,[M+H]+,20.0,val,Cc1ccc(S(=O)(=O)N(Cc2ccco2)c2ccccn2)cc1 +466622,Cc1ccc(S(=O)(=O)N(Cc2ccco2)c2ccccn2)cc1,329.09544,[M+H]+,60.0,val,Cc1ccc(S(=O)(=O)N(Cc2ccco2)c2ccccn2)cc1 +466623,Cc1ccc(S(=O)(=O)N(Cc2ccco2)c2ccccn2)cc1,329.09544,[M+H]+,15.0,val,Cc1ccc(S(=O)(=O)N(Cc2ccco2)c2ccccn2)cc1 +466624,Cc1ccc(S(=O)(=O)N(Cc2ccco2)c2ccccn2)cc1,329.09544,[M+H]+,20.0,val,Cc1ccc(S(=O)(=O)N(Cc2ccco2)c2ccccn2)cc1 +466625,Cc1ccc(S(=O)(=O)N(Cc2ccco2)c2ccccn2)cc1,329.09544,[M+H]+,60.0,val,Cc1ccc(S(=O)(=O)N(Cc2ccco2)c2ccccn2)cc1 +466626,Cc1ccc(S(=O)(=O)N(Cc2ccco2)c2ccccn2)cc1,329.09544,[M+H]+,15.0,val,Cc1ccc(S(=O)(=O)N(Cc2ccco2)c2ccccn2)cc1 +466627,Cc1ccc(S(=O)(=O)N(Cc2ccco2)c2ccccn2)cc1,329.09544,[M+H]+,20.0,val,Cc1ccc(S(=O)(=O)N(Cc2ccco2)c2ccccn2)cc1 +466628,COc1ccc(-c2cc(CC(=O)NCc3cccs3)no2)cc1,329.09544,[M+H]+,20.0,val,COc1ccc(-c2cc(CC(=O)NCc3cccs3)no2)cc1 +466629,COc1ccc(-c2cc(CC(=O)NCc3cccs3)no2)cc1,329.09544,[M+H]+,20.0,val,COc1ccc(-c2cc(CC(=O)NCc3cccs3)no2)cc1 +466630,COc1ccc(-c2cc(CC(=O)NCc3cccs3)no2)cc1,329.09544,[M+H]+,60.0,val,COc1ccc(-c2cc(CC(=O)NCc3cccs3)no2)cc1 +466631,COc1ccc(-c2cc(CC(=O)NCc3cccs3)no2)cc1,329.09544,[M+H]+,15.0,val,COc1ccc(-c2cc(CC(=O)NCc3cccs3)no2)cc1 +466632,COc1ccc(-c2cc(CC(=O)NCc3cccs3)no2)cc1,329.09544,[M+H]+,20.0,val,COc1ccc(-c2cc(CC(=O)NCc3cccs3)no2)cc1 +466633,COc1ccc(-c2cc(CC(=O)NCc3cccs3)no2)cc1,329.09544,[M+H]+,60.0,val,COc1ccc(-c2cc(CC(=O)NCc3cccs3)no2)cc1 +466634,COc1ccc(-c2cc(CC(=O)NCc3cccs3)no2)cc1,329.09544,[M+H]+,20.0,val,COc1ccc(-c2cc(CC(=O)NCc3cccs3)no2)cc1 +466635,COc1ccc(-c2cc(CC(=O)NCc3cccs3)no2)cc1,329.09544,[M+H]+,15.0,val,COc1ccc(-c2cc(CC(=O)NCc3cccs3)no2)cc1 +466636,CCOC(=O)c1cccc(Oc2ncnc3sc(C)c(C)c23)c1,329.09544,[M+H]+,20.0,val,CCOC(=O)c1cccc(Oc2ncnc3sc(C)c(C)c23)c1 +466637,CCOC(=O)c1cccc(Oc2ncnc3sc(C)c(C)c23)c1,329.09544,[M+H]+,20.0,val,CCOC(=O)c1cccc(Oc2ncnc3sc(C)c(C)c23)c1 +466638,CCOC(=O)c1cccc(Oc2ncnc3sc(C)c(C)c23)c1,329.09544,[M+H]+,45.0,val,CCOC(=O)c1cccc(Oc2ncnc3sc(C)c(C)c23)c1 +466639,CCOC(=O)c1cccc(Oc2ncnc3sc(C)c(C)c23)c1,329.09544,[M+H]+,60.0,val,CCOC(=O)c1cccc(Oc2ncnc3sc(C)c(C)c23)c1 +466640,CCOC(=O)c1cccc(Oc2ncnc3sc(C)c(C)c23)c1,329.09544,[M+H]+,20.0,val,CCOC(=O)c1cccc(Oc2ncnc3sc(C)c(C)c23)c1 +466641,COc1ccc(S(=O)(=O)NCc2ccccn2)c2ccccc12,329.09544,[M+H]+,20.0,val,COc1ccc(S(=O)(=O)NCc2ccccn2)c2ccccc12 +466642,COc1ccc(S(=O)(=O)NCc2ccccn2)c2ccccc12,329.09544,[M+H]+,20.0,val,COc1ccc(S(=O)(=O)NCc2ccccn2)c2ccccc12 +466643,COc1ccc(S(=O)(=O)NCc2ccccn2)c2ccccc12,329.09544,[M+H]+,60.0,val,COc1ccc(S(=O)(=O)NCc2ccccn2)c2ccccc12 +466644,COc1ccc(S(=O)(=O)NCc2ccccn2)c2ccccc12,329.09544,[M+H]+,30.0,val,COc1ccc(S(=O)(=O)NCc2ccccn2)c2ccccc12 +466645,COc1ccc(S(=O)(=O)NCc2ccccn2)c2ccccc12,329.09544,[M+H]+,20.0,val,COc1ccc(S(=O)(=O)NCc2ccccn2)c2ccccc12 +466646,COc1ccc(S(=O)(=O)NCc2ccccn2)c2ccccc12,329.09544,[M+H]+,60.0,val,COc1ccc(S(=O)(=O)NCc2ccccn2)c2ccccc12 +466647,COc1ccc(S(=O)(=O)NCc2ccccn2)c2ccccc12,329.09544,[M+H]+,30.0,val,COc1ccc(S(=O)(=O)NCc2ccccn2)c2ccccc12 +466648,COc1ccc(S(=O)(=O)NCc2ccccn2)c2ccccc12,329.09544,[M+H]+,20.0,val,COc1ccc(S(=O)(=O)NCc2ccccn2)c2ccccc12 +466649,O=C1OC2(CCN(C(=O)Nc3cccs3)CC2)c2ccccc21,329.09544,[M+H]+,20.0,val,O=C1OC2(CCN(C(=O)Nc3cccs3)CC2)c2ccccc21 +466650,O=C1OC2(CCN(C(=O)Nc3cccs3)CC2)c2ccccc21,329.09544,[M+H]+,20.0,val,O=C1OC2(CCN(C(=O)Nc3cccs3)CC2)c2ccccc21 +466651,O=C1OC2(CCN(C(=O)Nc3cccs3)CC2)c2ccccc21,329.09544,[M+H]+,60.0,val,O=C1OC2(CCN(C(=O)Nc3cccs3)CC2)c2ccccc21 +466652,O=C1OC2(CCN(C(=O)Nc3cccs3)CC2)c2ccccc21,329.09544,[M+H]+,30.0,val,O=C1OC2(CCN(C(=O)Nc3cccs3)CC2)c2ccccc21 +466653,O=C1OC2(CCN(C(=O)Nc3cccs3)CC2)c2ccccc21,329.09544,[M+H]+,20.0,val,O=C1OC2(CCN(C(=O)Nc3cccs3)CC2)c2ccccc21 +466654,COc1ccccc1NC(=O)CC1Sc2ccccc2NC1=O,329.09544,[M+H]+,20.0,val,COc1ccccc1NC(=O)CC1Sc2ccccc2NC1=O +466655,COc1ccccc1NC(=O)CC1Sc2ccccc2NC1=O,329.09544,[M+H]+,20.0,val,COc1ccccc1NC(=O)CC1Sc2ccccc2NC1=O +466656,COc1ccccc1NC(=O)CC1Sc2ccccc2NC1=O,329.09544,[M+H]+,60.0,val,COc1ccccc1NC(=O)CC1Sc2ccccc2NC1=O +466657,COc1ccccc1NC(=O)CC1Sc2ccccc2NC1=O,329.09544,[M+H]+,15.0,val,COc1ccccc1NC(=O)CC1Sc2ccccc2NC1=O +466658,COc1ccccc1NC(=O)CC1Sc2ccccc2NC1=O,329.09544,[M+H]+,20.0,val,COc1ccccc1NC(=O)CC1Sc2ccccc2NC1=O +466659,Cc1ccc2nc(NC(=O)C3C4CC5OC(=O)C3C5C4)sc2c1,329.09544,[M+H]+,20.0,val,Cc1ccc2nc(NC(=O)C3C4CC5OC(=O)C3C5C4)sc2c1 +466660,Cc1ccc2nc(NC(=O)C3C4CC5OC(=O)C3C5C4)sc2c1,329.09544,[M+H]+,20.0,val,Cc1ccc2nc(NC(=O)C3C4CC5OC(=O)C3C5C4)sc2c1 +466661,Cc1ccc2nc(NC(=O)C3C4CC5OC(=O)C3C5C4)sc2c1,329.09544,[M+H]+,45.0,val,Cc1ccc2nc(NC(=O)C3C4CC5OC(=O)C3C5C4)sc2c1 +466662,Cc1ccc2nc(NC(=O)C3C4CC5OC(=O)C3C5C4)sc2c1,329.09544,[M+H]+,60.0,val,Cc1ccc2nc(NC(=O)C3C4CC5OC(=O)C3C5C4)sc2c1 +466663,Cc1ccc2nc(NC(=O)C3C4CC5OC(=O)C3C5C4)sc2c1,329.09544,[M+H]+,20.0,val,Cc1ccc2nc(NC(=O)C3C4CC5OC(=O)C3C5C4)sc2c1 +466664,Cc1ccc2nc(NC(=O)C3C4CC5OC(=O)C3C5C4)sc2c1,329.09544,[M+H]+,60.0,val,Cc1ccc2nc(NC(=O)C3C4CC5OC(=O)C3C5C4)sc2c1 +466665,Cc1ccc2nc(NC(=O)C3C4CC5OC(=O)C3C5C4)sc2c1,329.09544,[M+H]+,45.0,val,Cc1ccc2nc(NC(=O)C3C4CC5OC(=O)C3C5C4)sc2c1 +466666,Cc1ccc2nc(NC(=O)C3C4CC5OC(=O)C3C5C4)sc2c1,329.09544,[M+H]+,20.0,val,Cc1ccc2nc(NC(=O)C3C4CC5OC(=O)C3C5C4)sc2c1 +466667,COc1ccccc1CNC(=O)Cc1cc(-c2cccs2)on1,329.09544,[M+H]+,20.0,val,COc1ccccc1CNC(=O)Cc1cc(-c2cccs2)on1 +466668,COc1ccccc1CNC(=O)Cc1cc(-c2cccs2)on1,329.09544,[M+H]+,20.0,val,COc1ccccc1CNC(=O)Cc1cc(-c2cccs2)on1 +466669,COc1ccccc1CNC(=O)Cc1cc(-c2cccs2)on1,329.09544,[M+H]+,60.0,val,COc1ccccc1CNC(=O)Cc1cc(-c2cccs2)on1 +466670,COc1ccccc1CNC(=O)Cc1cc(-c2cccs2)on1,329.09544,[M+H]+,15.0,val,COc1ccccc1CNC(=O)Cc1cc(-c2cccs2)on1 +466671,COc1ccccc1CNC(=O)Cc1cc(-c2cccs2)on1,329.09544,[M+H]+,20.0,val,COc1ccccc1CNC(=O)Cc1cc(-c2cccs2)on1 +466672,O=C(NCC(c1ccco1)c1cccs1)c1cc(C2CC2)on1,329.09544,[M+H]+,20.0,val,O=C(NCC(c1ccco1)c1cccs1)c1cc(C2CC2)on1 +466673,O=C(NCC(c1ccco1)c1cccs1)c1cc(C2CC2)on1,329.09544,[M+H]+,20.0,val,O=C(NCC(c1ccco1)c1cccs1)c1cc(C2CC2)on1 +466674,O=C(NCC(c1ccco1)c1cccs1)c1cc(C2CC2)on1,329.09544,[M+H]+,60.0,val,O=C(NCC(c1ccco1)c1cccs1)c1cc(C2CC2)on1 +466675,O=C(NCC(c1ccco1)c1cccs1)c1cc(C2CC2)on1,329.09544,[M+H]+,15.0,val,O=C(NCC(c1ccco1)c1cccs1)c1cc(C2CC2)on1 +466676,O=C(NCC(c1ccco1)c1cccs1)c1cc(C2CC2)on1,329.09544,[M+H]+,20.0,val,O=C(NCC(c1ccco1)c1cccs1)c1cc(C2CC2)on1 +466677,O=C(c1cc(-c2ccco2)on1)N1CCC(c2cccs2)CC1,329.09544,[M+H]+,20.0,val,O=C(c1cc(-c2ccco2)on1)N1CCC(c2cccs2)CC1 +466678,O=C(c1cc(-c2ccco2)on1)N1CCC(c2cccs2)CC1,329.09544,[M+H]+,20.0,val,O=C(c1cc(-c2ccco2)on1)N1CCC(c2cccs2)CC1 +466679,O=C(c1cc(-c2ccco2)on1)N1CCC(c2cccs2)CC1,329.09544,[M+H]+,60.0,val,O=C(c1cc(-c2ccco2)on1)N1CCC(c2cccs2)CC1 +466680,O=C(c1cc(-c2ccco2)on1)N1CCC(c2cccs2)CC1,329.09544,[M+H]+,30.0,val,O=C(c1cc(-c2ccco2)on1)N1CCC(c2cccs2)CC1 +466681,O=C(c1cc(-c2ccco2)on1)N1CCC(c2cccs2)CC1,329.09544,[M+H]+,20.0,val,O=C(c1cc(-c2ccco2)on1)N1CCC(c2cccs2)CC1 +466682,O=C(c1cc(-c2ccco2)on1)N1CCC(c2cccs2)CC1,329.09544,[M+H]+,60.0,val,O=C(c1cc(-c2ccco2)on1)N1CCC(c2cccs2)CC1 +466683,O=C(c1cc(-c2ccco2)on1)N1CCC(c2cccs2)CC1,329.09544,[M+H]+,20.0,val,O=C(c1cc(-c2ccco2)on1)N1CCC(c2cccs2)CC1 +466684,O=C(c1cc(-c2ccco2)on1)N1CCC(c2cccs2)CC1,329.09544,[M+H]+,30.0,val,O=C(c1cc(-c2ccco2)on1)N1CCC(c2cccs2)CC1 +466685,CCOC(=O)c1sc(C)c2c(=O)n(Cc3ccccc3)cnc12,329.09544,[M+H]+,20.0,val,CCOC(=O)c1sc(C)c2c(=O)n(Cc3ccccc3)cnc12 +466686,CCOC(=O)c1sc(C)c2c(=O)n(Cc3ccccc3)cnc12,329.09544,[M+H]+,20.0,val,CCOC(=O)c1sc(C)c2c(=O)n(Cc3ccccc3)cnc12 +466687,CCOC(=O)c1sc(C)c2c(=O)n(Cc3ccccc3)cnc12,329.09544,[M+H]+,60.0,val,CCOC(=O)c1sc(C)c2c(=O)n(Cc3ccccc3)cnc12 +466688,CCOC(=O)c1sc(C)c2c(=O)n(Cc3ccccc3)cnc12,329.09544,[M+H]+,30.0,val,CCOC(=O)c1sc(C)c2c(=O)n(Cc3ccccc3)cnc12 +466689,CCOC(=O)c1sc(C)c2c(=O)n(Cc3ccccc3)cnc12,329.09544,[M+H]+,20.0,val,CCOC(=O)c1sc(C)c2c(=O)n(Cc3ccccc3)cnc12 +466690,O=C(Cn1c(=O)oc2ccccc21)NCC1(c2ccsc2)CC1,329.09544,[M+H]+,20.0,val,O=C(Cn1c(=O)oc2ccccc21)NCC1(c2ccsc2)CC1 +466691,O=C(Cn1c(=O)oc2ccccc21)NCC1(c2ccsc2)CC1,329.09544,[M+H]+,20.0,val,O=C(Cn1c(=O)oc2ccccc21)NCC1(c2ccsc2)CC1 +466692,O=C(Cn1c(=O)oc2ccccc21)NCC1(c2ccsc2)CC1,329.09544,[M+H]+,60.0,val,O=C(Cn1c(=O)oc2ccccc21)NCC1(c2ccsc2)CC1 +466693,O=C(Cn1c(=O)oc2ccccc21)NCC1(c2ccsc2)CC1,329.09544,[M+H]+,15.0,val,O=C(Cn1c(=O)oc2ccccc21)NCC1(c2ccsc2)CC1 +466694,O=C(Cn1c(=O)oc2ccccc21)NCC1(c2ccsc2)CC1,329.09544,[M+H]+,20.0,val,O=C(Cn1c(=O)oc2ccccc21)NCC1(c2ccsc2)CC1 +466695,CC(O)(CNC(=O)c1csc(-c2ccccc2)n1)c1ccco1,311.08488,[M+H-H2O]+,20.0,val,CC(O)(CNC(=O)c1csc(-c2ccccc2)n1)c1ccco1 +466696,CC(O)(CNC(=O)c1csc(-c2ccccc2)n1)c1ccco1,311.08488,[M+H-H2O]+,20.0,val,CC(O)(CNC(=O)c1csc(-c2ccccc2)n1)c1ccco1 +466697,CC(O)(CNC(=O)c1csc(-c2ccccc2)n1)c1ccco1,311.08488,[M+H-H2O]+,60.0,val,CC(O)(CNC(=O)c1csc(-c2ccccc2)n1)c1ccco1 +466698,CC(O)(CNC(=O)c1csc(-c2ccccc2)n1)c1ccco1,311.08488,[M+H-H2O]+,30.0,val,CC(O)(CNC(=O)c1csc(-c2ccccc2)n1)c1ccco1 +466699,CC(O)(CNC(=O)c1csc(-c2ccccc2)n1)c1ccco1,311.08488,[M+H-H2O]+,20.0,val,CC(O)(CNC(=O)c1csc(-c2ccccc2)n1)c1ccco1 +466700,CC(Oc1ccccc1)C(=O)NCc1cc(-c2cccs2)on1,329.09544,[M+H]+,20.0,val,CC(Oc1ccccc1)C(=O)NCc1cc(-c2cccs2)on1 +466701,CC(Oc1ccccc1)C(=O)NCc1cc(-c2cccs2)on1,329.09544,[M+H]+,20.0,val,CC(Oc1ccccc1)C(=O)NCc1cc(-c2cccs2)on1 +466702,CC(Oc1ccccc1)C(=O)NCc1cc(-c2cccs2)on1,329.09544,[M+H]+,60.0,val,CC(Oc1ccccc1)C(=O)NCc1cc(-c2cccs2)on1 +466703,CC(Oc1ccccc1)C(=O)NCc1cc(-c2cccs2)on1,329.09544,[M+H]+,30.0,val,CC(Oc1ccccc1)C(=O)NCc1cc(-c2cccs2)on1 +466704,CC(Oc1ccccc1)C(=O)NCc1cc(-c2cccs2)on1,329.09544,[M+H]+,20.0,val,CC(Oc1ccccc1)C(=O)NCc1cc(-c2cccs2)on1 +466705,CC(Oc1ccccc1)C(=O)NCc1cc(-c2cccs2)on1,329.09544,[M+H]+,60.0,val,CC(Oc1ccccc1)C(=O)NCc1cc(-c2cccs2)on1 +466706,CC(Oc1ccccc1)C(=O)NCc1cc(-c2cccs2)on1,329.09544,[M+H]+,30.0,val,CC(Oc1ccccc1)C(=O)NCc1cc(-c2cccs2)on1 +466707,CC(Oc1ccccc1)C(=O)NCc1cc(-c2cccs2)on1,329.09544,[M+H]+,20.0,val,CC(Oc1ccccc1)C(=O)NCc1cc(-c2cccs2)on1 +466708,CCOc1ccc2cc(S(=O)(=O)Nc3ccncc3)ccc2c1,329.09544,[M+H]+,20.0,val,CCOc1ccc2cc(S(=O)(=O)Nc3ccncc3)ccc2c1 +466709,CCOc1ccc2cc(S(=O)(=O)Nc3ccncc3)ccc2c1,329.09544,[M+H]+,20.0,val,CCOc1ccc2cc(S(=O)(=O)Nc3ccncc3)ccc2c1 +466710,CCOc1ccc2cc(S(=O)(=O)Nc3ccncc3)ccc2c1,329.09544,[M+H]+,45.0,val,CCOc1ccc2cc(S(=O)(=O)Nc3ccncc3)ccc2c1 +466711,CCOc1ccc2cc(S(=O)(=O)Nc3ccncc3)ccc2c1,329.09544,[M+H]+,60.0,val,CCOc1ccc2cc(S(=O)(=O)Nc3ccncc3)ccc2c1 +466712,CCOc1ccc2cc(S(=O)(=O)Nc3ccncc3)ccc2c1,329.09544,[M+H]+,20.0,val,CCOc1ccc2cc(S(=O)(=O)Nc3ccncc3)ccc2c1 +466713,COc1ccc(CC(=O)NCc2cc(-c3cccs3)on2)cc1,329.09544,[M+H]+,20.0,val,COc1ccc(CC(=O)NCc2cc(-c3cccs3)on2)cc1 +466714,COc1ccc(CC(=O)NCc2cc(-c3cccs3)on2)cc1,329.09544,[M+H]+,20.0,val,COc1ccc(CC(=O)NCc2cc(-c3cccs3)on2)cc1 +466715,COc1ccc(CC(=O)NCc2cc(-c3cccs3)on2)cc1,329.09544,[M+H]+,15.0,val,COc1ccc(CC(=O)NCc2cc(-c3cccs3)on2)cc1 +466716,COc1ccc(CC(=O)NCc2cc(-c3cccs3)on2)cc1,329.09544,[M+H]+,60.0,val,COc1ccc(CC(=O)NCc2cc(-c3cccs3)on2)cc1 +466717,COc1ccc(CC(=O)NCc2cc(-c3cccs3)on2)cc1,329.09544,[M+H]+,20.0,val,COc1ccc(CC(=O)NCc2cc(-c3cccs3)on2)cc1 +466718,O=C(N/N=C/c1cccc(OC2CSC2)c1)c1ccccc1O,329.09544,[M+H]+,20.0,val,O=C(N/N=C/c1cccc(OC2CSC2)c1)c1ccccc1O +466719,O=C(N/N=C/c1cccc(OC2CSC2)c1)c1ccccc1O,329.09544,[M+H]+,20.0,val,O=C(N/N=C/c1cccc(OC2CSC2)c1)c1ccccc1O +466720,O=C(N/N=C/c1cccc(OC2CSC2)c1)c1ccccc1O,329.09544,[M+H]+,60.0,val,O=C(N/N=C/c1cccc(OC2CSC2)c1)c1ccccc1O +466721,O=C(N/N=C/c1cccc(OC2CSC2)c1)c1ccccc1O,329.09544,[M+H]+,30.0,val,O=C(N/N=C/c1cccc(OC2CSC2)c1)c1ccccc1O +466722,O=C(N/N=C/c1cccc(OC2CSC2)c1)c1ccccc1O,329.09544,[M+H]+,20.0,val,O=C(N/N=C/c1cccc(OC2CSC2)c1)c1ccccc1O +466723,O=C(N/N=C/c1cccc(OC2CSC2)c1)c1ccccc1O,329.09544,[M+H]+,30.0,val,O=C(N/N=C/c1cccc(OC2CSC2)c1)c1ccccc1O +466724,O=C(N/N=C/c1cccc(OC2CSC2)c1)c1ccccc1O,329.09544,[M+H]+,20.0,val,O=C(N/N=C/c1cccc(OC2CSC2)c1)c1ccccc1O +466725,O=C(N/N=C/c1cccc(OC2CSC2)c1)c1ccccc1O,329.09544,[M+H]+,60.0,val,O=C(N/N=C/c1cccc(OC2CSC2)c1)c1ccccc1O +466726,COc1cc2c(cc1)[nH]cc2CCNC(=O)c1cc(=O)cco1,311.10373,[M-H]-,20.0,val,COc1ccc2[nH]cc(CCNC(=O)c3cc(=O)cco3)c2c1 +466727,COc1cc2c(cc1)[nH]cc2CCNC(=O)c1cc(=O)cco1,311.10373,[M-H]-,20.0,val,COc1ccc2[nH]cc(CCNC(=O)c3cc(=O)cco3)c2c1 +466728,COc1cc2c(cc1)[nH]cc2CCNC(=O)c1cc(=O)cco1,311.10373,[M-H]-,60.0,val,COc1ccc2[nH]cc(CCNC(=O)c3cc(=O)cco3)c2c1 +466729,COc1cc2c(cc1)[nH]cc2CCNC(=O)c1cc(=O)cco1,311.10373,[M-H]-,30.0,val,COc1ccc2[nH]cc(CCNC(=O)c3cc(=O)cco3)c2c1 +466730,COc1cc2c(cc1)[nH]cc2CCNC(=O)c1cc(=O)cco1,311.10373,[M-H]-,20.0,val,COc1ccc2[nH]cc(CCNC(=O)c3cc(=O)cco3)c2c1 +466731,COc1cc2c(cc1)[nH]cc2CCNC(=O)c1cc(=O)cco1,357.10921,[M+FA]-,15.0,val,COc1ccc2[nH]cc(CCNC(=O)c3cc(=O)cco3)c2c1 +466732,COc1cc2c(cc1)[nH]cc2CCNC(=O)c1cc(=O)cco1,357.10921,[M+FA]-,15.0,val,COc1ccc2[nH]cc(CCNC(=O)c3cc(=O)cco3)c2c1 +466733,COc1cc2c(cc1)[nH]cc2CCNC(=O)c1cc(=O)cco1,357.10921,[M+FA]-,20.0,val,COc1ccc2[nH]cc(CCNC(=O)c3cc(=O)cco3)c2c1 +466734,COc1cc2c(cc1)[nH]cc2CCNC(=O)c1cc(=O)cco1,357.10921,[M+FA]-,60.0,val,COc1ccc2[nH]cc(CCNC(=O)c3cc(=O)cco3)c2c1 +466735,COc1cc2c(cc1)[nH]cc2CCNC(=O)c1cc(=O)cco1,357.10921,[M+FA]-,15.0,val,COc1ccc2[nH]cc(CCNC(=O)c3cc(=O)cco3)c2c1 +466736,COc1cc2c(cc1)[nH]cc2CCNC(=O)c1cc(=O)cco1,313.11828,[M+H]+,30.0,val,COc1ccc2[nH]cc(CCNC(=O)c3cc(=O)cco3)c2c1 +466737,COc1cc2c(cc1)[nH]cc2CCNC(=O)c1cc(=O)cco1,313.11828,[M+H]+,30.0,val,COc1ccc2[nH]cc(CCNC(=O)c3cc(=O)cco3)c2c1 +466738,COc1cc2c(cc1)[nH]cc2CCNC(=O)c1cc(=O)cco1,313.11828,[M+H]+,20.0,val,COc1ccc2[nH]cc(CCNC(=O)c3cc(=O)cco3)c2c1 +466739,COc1cc2c(cc1)[nH]cc2CCNC(=O)c1cc(=O)cco1,313.11828,[M+H]+,60.0,val,COc1ccc2[nH]cc(CCNC(=O)c3cc(=O)cco3)c2c1 +466740,COc1cc2c(cc1)[nH]cc2CCNC(=O)c1cc(=O)cco1,313.11828,[M+H]+,30.0,val,COc1ccc2[nH]cc(CCNC(=O)c3cc(=O)cco3)c2c1 +466741,COc1c(C)cccc1C(=O)Nc1cc2c(cc1)OCC(=O)N2,311.10373,[M-H]-,20.0,val,COc1c(C)cccc1C(=O)Nc1ccc2c(c1)NC(=O)CO2 +466742,COc1c(C)cccc1C(=O)Nc1cc2c(cc1)OCC(=O)N2,311.10373,[M-H]-,20.0,val,COc1c(C)cccc1C(=O)Nc1ccc2c(c1)NC(=O)CO2 +466743,COc1c(C)cccc1C(=O)Nc1cc2c(cc1)OCC(=O)N2,311.10373,[M-H]-,60.0,val,COc1c(C)cccc1C(=O)Nc1ccc2c(c1)NC(=O)CO2 +466744,COc1c(C)cccc1C(=O)Nc1cc2c(cc1)OCC(=O)N2,311.10373,[M-H]-,30.0,val,COc1c(C)cccc1C(=O)Nc1ccc2c(c1)NC(=O)CO2 +466745,COc1c(C)cccc1C(=O)Nc1cc2c(cc1)OCC(=O)N2,311.10373,[M-H]-,20.0,val,COc1c(C)cccc1C(=O)Nc1ccc2c(c1)NC(=O)CO2 +466746,COc1c(C)cccc1C(=O)Nc1cc2c(cc1)OCC(=O)N2,313.11828,[M+H]+,20.0,val,COc1c(C)cccc1C(=O)Nc1ccc2c(c1)NC(=O)CO2 +466747,COc1c(C)cccc1C(=O)Nc1cc2c(cc1)OCC(=O)N2,313.11828,[M+H]+,20.0,val,COc1c(C)cccc1C(=O)Nc1ccc2c(c1)NC(=O)CO2 +466748,COc1c(C)cccc1C(=O)Nc1cc2c(cc1)OCC(=O)N2,313.11828,[M+H]+,60.0,val,COc1c(C)cccc1C(=O)Nc1ccc2c(c1)NC(=O)CO2 +466749,COc1c(C)cccc1C(=O)Nc1cc2c(cc1)OCC(=O)N2,313.11828,[M+H]+,30.0,val,COc1c(C)cccc1C(=O)Nc1ccc2c(c1)NC(=O)CO2 +466750,COc1c(C)cccc1C(=O)Nc1cc2c(cc1)OCC(=O)N2,313.11828,[M+H]+,20.0,val,COc1c(C)cccc1C(=O)Nc1ccc2c(c1)NC(=O)CO2 +466751,O=C(NCC(O)c1ccc(-c2ccco2)o1)Nc1ccccc1,311.10373,[M-H]-,20.0,val,O=C(NCC(O)c1ccc(-c2ccco2)o1)Nc1ccccc1 +466752,O=C(NCC(O)c1ccc(-c2ccco2)o1)Nc1ccccc1,311.10373,[M-H]-,20.0,val,O=C(NCC(O)c1ccc(-c2ccco2)o1)Nc1ccccc1 +466753,O=C(NCC(O)c1ccc(-c2ccco2)o1)Nc1ccccc1,311.10373,[M-H]-,60.0,val,O=C(NCC(O)c1ccc(-c2ccco2)o1)Nc1ccccc1 +466754,O=C(NCC(O)c1ccc(-c2ccco2)o1)Nc1ccccc1,311.10373,[M-H]-,15.0,val,O=C(NCC(O)c1ccc(-c2ccco2)o1)Nc1ccccc1 +466755,O=C(NCC(O)c1ccc(-c2ccco2)o1)Nc1ccccc1,311.10373,[M-H]-,20.0,val,O=C(NCC(O)c1ccc(-c2ccco2)o1)Nc1ccccc1 +466756,O=C(NCC(O)c1ccc(-c2ccco2)o1)Nc1ccccc1,347.08041,[M+Cl]-,20.0,val,O=C(NCC(O)c1ccc(-c2ccco2)o1)Nc1ccccc1 +466757,O=C(NCC(O)c1ccc(-c2ccco2)o1)Nc1ccccc1,347.08041,[M+Cl]-,20.0,val,O=C(NCC(O)c1ccc(-c2ccco2)o1)Nc1ccccc1 +466758,O=C(NCC(O)c1ccc(-c2ccco2)o1)Nc1ccccc1,347.08041,[M+Cl]-,60.0,val,O=C(NCC(O)c1ccc(-c2ccco2)o1)Nc1ccccc1 +466759,O=C(NCC(O)c1ccc(-c2ccco2)o1)Nc1ccccc1,347.08041,[M+Cl]-,15.0,val,O=C(NCC(O)c1ccc(-c2ccco2)o1)Nc1ccccc1 +466760,O=C(NCC(O)c1ccc(-c2ccco2)o1)Nc1ccccc1,347.08041,[M+Cl]-,20.0,val,O=C(NCC(O)c1ccc(-c2ccco2)o1)Nc1ccccc1 +466761,O=C(NCC(O)c1ccc(-c2ccco2)o1)Nc1ccccc1,357.10921,[M+FA]-,20.0,val,O=C(NCC(O)c1ccc(-c2ccco2)o1)Nc1ccccc1 +466762,O=C(NCC(O)c1ccc(-c2ccco2)o1)Nc1ccccc1,357.10921,[M+FA]-,20.0,val,O=C(NCC(O)c1ccc(-c2ccco2)o1)Nc1ccccc1 +466763,O=C(NCC(O)c1ccc(-c2ccco2)o1)Nc1ccccc1,357.10921,[M+FA]-,60.0,val,O=C(NCC(O)c1ccc(-c2ccco2)o1)Nc1ccccc1 +466764,O=C(NCC(O)c1ccc(-c2ccco2)o1)Nc1ccccc1,357.10921,[M+FA]-,15.0,val,O=C(NCC(O)c1ccc(-c2ccco2)o1)Nc1ccccc1 +466765,O=C(NCC(O)c1ccc(-c2ccco2)o1)Nc1ccccc1,357.10921,[M+FA]-,20.0,val,O=C(NCC(O)c1ccc(-c2ccco2)o1)Nc1ccccc1 +466766,CCOC(=O)c1c2ccc(OCC(N)=O)cc2n2ccccc12,357.10921,[M+FA]-,20.0,val,CCOC(=O)c1c2ccc(OCC(N)=O)cc2n2ccccc12 +466767,CCOC(=O)c1c2ccc(OCC(N)=O)cc2n2ccccc12,357.10921,[M+FA]-,20.0,val,CCOC(=O)c1c2ccc(OCC(N)=O)cc2n2ccccc12 +466768,CCOC(=O)c1c2ccc(OCC(N)=O)cc2n2ccccc12,357.10921,[M+FA]-,60.0,val,CCOC(=O)c1c2ccc(OCC(N)=O)cc2n2ccccc12 +466769,CCOC(=O)c1c2ccc(OCC(N)=O)cc2n2ccccc12,357.10921,[M+FA]-,15.0,val,CCOC(=O)c1c2ccc(OCC(N)=O)cc2n2ccccc12 +466770,CCOC(=O)c1c2ccc(OCC(N)=O)cc2n2ccccc12,357.10921,[M+FA]-,20.0,val,CCOC(=O)c1c2ccc(OCC(N)=O)cc2n2ccccc12 +466771,O=C(Nc1ccccc1)OCC1CN(c2ccccc2)C(=O)O1,311.10373,[M-H]-,20.0,val,O=C(Nc1ccccc1)OCC1CN(c2ccccc2)C(=O)O1 +466772,O=C(Nc1ccccc1)OCC1CN(c2ccccc2)C(=O)O1,311.10373,[M-H]-,20.0,val,O=C(Nc1ccccc1)OCC1CN(c2ccccc2)C(=O)O1 +466773,O=C(Nc1ccccc1)OCC1CN(c2ccccc2)C(=O)O1,311.10373,[M-H]-,60.0,val,O=C(Nc1ccccc1)OCC1CN(c2ccccc2)C(=O)O1 +466774,O=C(Nc1ccccc1)OCC1CN(c2ccccc2)C(=O)O1,311.10373,[M-H]-,30.0,val,O=C(Nc1ccccc1)OCC1CN(c2ccccc2)C(=O)O1 +466775,O=C(Nc1ccccc1)OCC1CN(c2ccccc2)C(=O)O1,311.10373,[M-H]-,20.0,val,O=C(Nc1ccccc1)OCC1CN(c2ccccc2)C(=O)O1 +466776,O=C(Nc1ccccc1)OCC1CN(c2ccccc2)C(=O)O1,347.08041,[M+Cl]-,20.0,val,O=C(Nc1ccccc1)OCC1CN(c2ccccc2)C(=O)O1 +466777,O=C(Nc1ccccc1)OCC1CN(c2ccccc2)C(=O)O1,347.08041,[M+Cl]-,20.0,val,O=C(Nc1ccccc1)OCC1CN(c2ccccc2)C(=O)O1 +466778,O=C(Nc1ccccc1)OCC1CN(c2ccccc2)C(=O)O1,347.08041,[M+Cl]-,60.0,val,O=C(Nc1ccccc1)OCC1CN(c2ccccc2)C(=O)O1 +466779,O=C(Nc1ccccc1)OCC1CN(c2ccccc2)C(=O)O1,347.08041,[M+Cl]-,15.0,val,O=C(Nc1ccccc1)OCC1CN(c2ccccc2)C(=O)O1 +466780,O=C(Nc1ccccc1)OCC1CN(c2ccccc2)C(=O)O1,347.08041,[M+Cl]-,20.0,val,O=C(Nc1ccccc1)OCC1CN(c2ccccc2)C(=O)O1 +466781,O=C(Nc1ccccc1)OCC1CN(c2ccccc2)C(=O)O1,357.10921,[M+FA]-,20.0,val,O=C(Nc1ccccc1)OCC1CN(c2ccccc2)C(=O)O1 +466782,O=C(Nc1ccccc1)OCC1CN(c2ccccc2)C(=O)O1,357.10921,[M+FA]-,20.0,val,O=C(Nc1ccccc1)OCC1CN(c2ccccc2)C(=O)O1 +466783,O=C(Nc1ccccc1)OCC1CN(c2ccccc2)C(=O)O1,357.10921,[M+FA]-,60.0,val,O=C(Nc1ccccc1)OCC1CN(c2ccccc2)C(=O)O1 +466784,O=C(Nc1ccccc1)OCC1CN(c2ccccc2)C(=O)O1,357.10921,[M+FA]-,15.0,val,O=C(Nc1ccccc1)OCC1CN(c2ccccc2)C(=O)O1 +466785,O=C(Nc1ccccc1)OCC1CN(c2ccccc2)C(=O)O1,357.10921,[M+FA]-,20.0,val,O=C(Nc1ccccc1)OCC1CN(c2ccccc2)C(=O)O1 +466786,COc1ccc(-c2nc3ccc(NC(C)=O)cc3o2)cc1OC,311.10373,[M-H]-,20.0,val,COc1ccc(-c2nc3ccc(NC(C)=O)cc3o2)cc1OC +466787,COc1ccc(-c2nc3ccc(NC(C)=O)cc3o2)cc1OC,311.10373,[M-H]-,20.0,val,COc1ccc(-c2nc3ccc(NC(C)=O)cc3o2)cc1OC +466788,COc1ccc(-c2nc3ccc(NC(C)=O)cc3o2)cc1OC,311.10373,[M-H]-,45.0,val,COc1ccc(-c2nc3ccc(NC(C)=O)cc3o2)cc1OC +466789,COc1ccc(-c2nc3ccc(NC(C)=O)cc3o2)cc1OC,311.10373,[M-H]-,60.0,val,COc1ccc(-c2nc3ccc(NC(C)=O)cc3o2)cc1OC +466790,COc1ccc(-c2nc3ccc(NC(C)=O)cc3o2)cc1OC,311.10373,[M-H]-,20.0,val,COc1ccc(-c2nc3ccc(NC(C)=O)cc3o2)cc1OC +466791,COc1ccc(-c2nc3ccc(NC(C)=O)cc3o2)cc1OC,311.10373,[M-H]-,20.0,val,COc1ccc(-c2nc3ccc(NC(C)=O)cc3o2)cc1OC +466792,COc1ccc(-c2nc3ccc(NC(C)=O)cc3o2)cc1OC,311.10373,[M-H]-,45.0,val,COc1ccc(-c2nc3ccc(NC(C)=O)cc3o2)cc1OC +466793,COc1ccc(-c2nc3ccc(NC(C)=O)cc3o2)cc1OC,311.10373,[M-H]-,60.0,val,COc1ccc(-c2nc3ccc(NC(C)=O)cc3o2)cc1OC +466794,COc1ccc(-c2nc3ccc(NC(C)=O)cc3o2)cc1OC,357.10921,[M+FA]-,20.0,val,COc1ccc(-c2nc3ccc(NC(C)=O)cc3o2)cc1OC +466795,COc1ccc(-c2nc3ccc(NC(C)=O)cc3o2)cc1OC,357.10921,[M+FA]-,20.0,val,COc1ccc(-c2nc3ccc(NC(C)=O)cc3o2)cc1OC +466796,COc1ccc(-c2nc3ccc(NC(C)=O)cc3o2)cc1OC,357.10921,[M+FA]-,60.0,val,COc1ccc(-c2nc3ccc(NC(C)=O)cc3o2)cc1OC +466797,COc1ccc(-c2nc3ccc(NC(C)=O)cc3o2)cc1OC,357.10921,[M+FA]-,15.0,val,COc1ccc(-c2nc3ccc(NC(C)=O)cc3o2)cc1OC +466798,COc1ccc(-c2nc3ccc(NC(C)=O)cc3o2)cc1OC,357.10921,[M+FA]-,20.0,val,COc1ccc(-c2nc3ccc(NC(C)=O)cc3o2)cc1OC +466799,COC(=O)c1ccc(C(=O)N2CC(Oc3cccnc3)C2)cc1,313.11828,[M+H]+,20.0,val,COC(=O)c1ccc(C(=O)N2CC(Oc3cccnc3)C2)cc1 +466800,COC(=O)c1ccc(C(=O)N2CC(Oc3cccnc3)C2)cc1,313.11828,[M+H]+,20.0,val,COC(=O)c1ccc(C(=O)N2CC(Oc3cccnc3)C2)cc1 +466801,COC(=O)c1ccc(C(=O)N2CC(Oc3cccnc3)C2)cc1,313.11828,[M+H]+,60.0,val,COC(=O)c1ccc(C(=O)N2CC(Oc3cccnc3)C2)cc1 +466802,COC(=O)c1ccc(C(=O)N2CC(Oc3cccnc3)C2)cc1,313.11828,[M+H]+,30.0,val,COC(=O)c1ccc(C(=O)N2CC(Oc3cccnc3)C2)cc1 +466803,COC(=O)c1ccc(C(=O)N2CC(Oc3cccnc3)C2)cc1,313.11828,[M+H]+,20.0,val,COC(=O)c1ccc(C(=O)N2CC(Oc3cccnc3)C2)cc1 +466804,COC(=O)c1ccc(C(=O)N2CC(Oc3cccnc3)C2)cc1,313.11828,[M+H]+,30.0,val,COC(=O)c1ccc(C(=O)N2CC(Oc3cccnc3)C2)cc1 +466805,COC(=O)c1ccc(C(=O)N2CC(Oc3cccnc3)C2)cc1,313.11828,[M+H]+,60.0,val,COC(=O)c1ccc(C(=O)N2CC(Oc3cccnc3)C2)cc1 +466806,COC(=O)c1ccc(C(=O)N2CC(Oc3cccnc3)C2)cc1,313.11828,[M+H]+,20.0,val,COC(=O)c1ccc(C(=O)N2CC(Oc3cccnc3)C2)cc1 +466807,O=C(Nc1ccccc1)OCC1CN(c2ccccc2)C(=O)O1,313.11828,[M+H]+,20.0,val,O=C(Nc1ccccc1)OCC1CN(c2ccccc2)C(=O)O1 +466808,O=C(Nc1ccccc1)OCC1CN(c2ccccc2)C(=O)O1,313.11828,[M+H]+,20.0,val,O=C(Nc1ccccc1)OCC1CN(c2ccccc2)C(=O)O1 +466809,O=C(Nc1ccccc1)OCC1CN(c2ccccc2)C(=O)O1,313.11828,[M+H]+,60.0,val,O=C(Nc1ccccc1)OCC1CN(c2ccccc2)C(=O)O1 +466810,O=C(Nc1ccccc1)OCC1CN(c2ccccc2)C(=O)O1,313.11828,[M+H]+,30.0,val,O=C(Nc1ccccc1)OCC1CN(c2ccccc2)C(=O)O1 +466811,O=C(Nc1ccccc1)OCC1CN(c2ccccc2)C(=O)O1,313.11828,[M+H]+,20.0,val,O=C(Nc1ccccc1)OCC1CN(c2ccccc2)C(=O)O1 +466812,CCOC(=O)c1c2ccc(OCC(N)=O)cc2n2ccccc12,312.11101,[M]+,20.0,val,CCOC(=O)c1c2ccc(OCC(N)=O)cc2n2ccccc12 +466813,CCOC(=O)c1c2ccc(OCC(N)=O)cc2n2ccccc12,312.11101,[M]+,20.0,val,CCOC(=O)c1c2ccc(OCC(N)=O)cc2n2ccccc12 +466814,CCOC(=O)c1c2ccc(OCC(N)=O)cc2n2ccccc12,312.11101,[M]+,60.0,val,CCOC(=O)c1c2ccc(OCC(N)=O)cc2n2ccccc12 +466815,CCOC(=O)c1c2ccc(OCC(N)=O)cc2n2ccccc12,312.11101,[M]+,30.0,val,CCOC(=O)c1c2ccc(OCC(N)=O)cc2n2ccccc12 +466816,CCOC(=O)c1c2ccc(OCC(N)=O)cc2n2ccccc12,312.11101,[M]+,20.0,val,CCOC(=O)c1c2ccc(OCC(N)=O)cc2n2ccccc12 +466817,CCOC(=O)c1c2ccc(OCC(N)=O)cc2n2ccccc12,313.11828,[M+H]+,20.0,val,CCOC(=O)c1c2ccc(OCC(N)=O)cc2n2ccccc12 +466818,CCOC(=O)c1c2ccc(OCC(N)=O)cc2n2ccccc12,313.11828,[M+H]+,20.0,val,CCOC(=O)c1c2ccc(OCC(N)=O)cc2n2ccccc12 +466819,CCOC(=O)c1c2ccc(OCC(N)=O)cc2n2ccccc12,313.11828,[M+H]+,45.0,val,CCOC(=O)c1c2ccc(OCC(N)=O)cc2n2ccccc12 +466820,CCOC(=O)c1c2ccc(OCC(N)=O)cc2n2ccccc12,313.11828,[M+H]+,60.0,val,CCOC(=O)c1c2ccc(OCC(N)=O)cc2n2ccccc12 +466821,CCOC(=O)c1c2ccc(OCC(N)=O)cc2n2ccccc12,313.11828,[M+H]+,20.0,val,CCOC(=O)c1c2ccc(OCC(N)=O)cc2n2ccccc12 +466822,O=C(NCC(O)c1ccc(-c2ccco2)o1)Nc1ccccc1,295.10772,[M+H-H2O]+,20.0,val,O=C(NCC(O)c1ccc(-c2ccco2)o1)Nc1ccccc1 +466823,O=C(NCC(O)c1ccc(-c2ccco2)o1)Nc1ccccc1,295.10772,[M+H-H2O]+,20.0,val,O=C(NCC(O)c1ccc(-c2ccco2)o1)Nc1ccccc1 +466824,O=C(NCC(O)c1ccc(-c2ccco2)o1)Nc1ccccc1,295.10772,[M+H-H2O]+,60.0,val,O=C(NCC(O)c1ccc(-c2ccco2)o1)Nc1ccccc1 +466825,O=C(NCC(O)c1ccc(-c2ccco2)o1)Nc1ccccc1,295.10772,[M+H-H2O]+,15.0,val,O=C(NCC(O)c1ccc(-c2ccco2)o1)Nc1ccccc1 +466826,O=C(NCC(O)c1ccc(-c2ccco2)o1)Nc1ccccc1,295.10772,[M+H-H2O]+,20.0,val,O=C(NCC(O)c1ccc(-c2ccco2)o1)Nc1ccccc1 +466827,COc1ccc(-c2nc3ccc(NC(C)=O)cc3o2)cc1OC,313.11828,[M+H]+,20.0,val,COc1ccc(-c2nc3ccc(NC(C)=O)cc3o2)cc1OC +466828,COc1ccc(-c2nc3ccc(NC(C)=O)cc3o2)cc1OC,313.11828,[M+H]+,20.0,val,COc1ccc(-c2nc3ccc(NC(C)=O)cc3o2)cc1OC +466829,COc1ccc(-c2nc3ccc(NC(C)=O)cc3o2)cc1OC,313.11828,[M+H]+,45.0,val,COc1ccc(-c2nc3ccc(NC(C)=O)cc3o2)cc1OC +466830,COc1ccc(-c2nc3ccc(NC(C)=O)cc3o2)cc1OC,313.11828,[M+H]+,60.0,val,COc1ccc(-c2nc3ccc(NC(C)=O)cc3o2)cc1OC +466831,COc1ccc(-c2nc3ccc(NC(C)=O)cc3o2)cc1OC,313.11828,[M+H]+,20.0,val,COc1ccc(-c2nc3ccc(NC(C)=O)cc3o2)cc1OC +466832,COc1ccc(-c2nc3ccc(NC(C)=O)cc3o2)cc1OC,313.11828,[M+H]+,45.0,val,COc1ccc(-c2nc3ccc(NC(C)=O)cc3o2)cc1OC +466833,COc1ccc(-c2nc3ccc(NC(C)=O)cc3o2)cc1OC,313.11828,[M+H]+,20.0,val,COc1ccc(-c2nc3ccc(NC(C)=O)cc3o2)cc1OC +466834,COc1ccc(-c2nc3ccc(NC(C)=O)cc3o2)cc1OC,313.11828,[M+H]+,60.0,val,COc1ccc(-c2nc3ccc(NC(C)=O)cc3o2)cc1OC +466835,COc1ccc(OC)c(NC(=O)Cc2noc3ccccc23)c1,313.11828,[M+H]+,20.0,val,COc1ccc(OC)c(NC(=O)Cc2noc3ccccc23)c1 +466836,COc1ccc(OC)c(NC(=O)Cc2noc3ccccc23)c1,313.11828,[M+H]+,20.0,val,COc1ccc(OC)c(NC(=O)Cc2noc3ccccc23)c1 +466837,COc1ccc(OC)c(NC(=O)Cc2noc3ccccc23)c1,313.11828,[M+H]+,60.0,val,COc1ccc(OC)c(NC(=O)Cc2noc3ccccc23)c1 +466838,COc1ccc(OC)c(NC(=O)Cc2noc3ccccc23)c1,313.11828,[M+H]+,30.0,val,COc1ccc(OC)c(NC(=O)Cc2noc3ccccc23)c1 +466839,COc1ccc(OC)c(NC(=O)Cc2noc3ccccc23)c1,313.11828,[M+H]+,20.0,val,COc1ccc(OC)c(NC(=O)Cc2noc3ccccc23)c1 +466840,O=C(c1cccc2c1OCCO2)N1CC(Oc2ccncc2)C1,313.11828,[M+H]+,20.0,val,O=C(c1cccc2c1OCCO2)N1CC(Oc2ccncc2)C1 +466841,O=C(c1cccc2c1OCCO2)N1CC(Oc2ccncc2)C1,313.11828,[M+H]+,20.0,val,O=C(c1cccc2c1OCCO2)N1CC(Oc2ccncc2)C1 +466842,O=C(c1cccc2c1OCCO2)N1CC(Oc2ccncc2)C1,313.11828,[M+H]+,60.0,val,O=C(c1cccc2c1OCCO2)N1CC(Oc2ccncc2)C1 +466843,O=C(c1cccc2c1OCCO2)N1CC(Oc2ccncc2)C1,313.11828,[M+H]+,30.0,val,O=C(c1cccc2c1OCCO2)N1CC(Oc2ccncc2)C1 +466844,O=C(c1cccc2c1OCCO2)N1CC(Oc2ccncc2)C1,313.11828,[M+H]+,20.0,val,O=C(c1cccc2c1OCCO2)N1CC(Oc2ccncc2)C1 +466845,O=C(c1cccc2c1OCCO2)N1CC(Oc2ccncc2)C1,313.11828,[M+H]+,30.0,val,O=C(c1cccc2c1OCCO2)N1CC(Oc2ccncc2)C1 +466846,O=C(c1cccc2c1OCCO2)N1CC(Oc2ccncc2)C1,313.11828,[M+H]+,60.0,val,O=C(c1cccc2c1OCCO2)N1CC(Oc2ccncc2)C1 +466847,O=C(c1cccc2c1OCCO2)N1CC(Oc2ccncc2)C1,313.11828,[M+H]+,20.0,val,O=C(c1cccc2c1OCCO2)N1CC(Oc2ccncc2)C1 +466848,COc1c(C)cccc1C(=O)Nc1ccc2c(c1)NC(=O)CO2,313.11828,[M+H]+,20.0,val,COc1c(C)cccc1C(=O)Nc1ccc2c(c1)NC(=O)CO2 +466849,COc1c(C)cccc1C(=O)Nc1ccc2c(c1)NC(=O)CO2,313.11828,[M+H]+,20.0,val,COc1c(C)cccc1C(=O)Nc1ccc2c(c1)NC(=O)CO2 +466850,COc1c(C)cccc1C(=O)Nc1ccc2c(c1)NC(=O)CO2,313.11828,[M+H]+,60.0,val,COc1c(C)cccc1C(=O)Nc1ccc2c(c1)NC(=O)CO2 +466851,COc1c(C)cccc1C(=O)Nc1ccc2c(c1)NC(=O)CO2,313.11828,[M+H]+,30.0,val,COc1c(C)cccc1C(=O)Nc1ccc2c(c1)NC(=O)CO2 +466852,COc1c(C)cccc1C(=O)Nc1ccc2c(c1)NC(=O)CO2,313.11828,[M+H]+,20.0,val,COc1c(C)cccc1C(=O)Nc1ccc2c(c1)NC(=O)CO2 +466853,Cc1ccccc1OCC(=O)NCc1cc(-c2ccco2)on1,313.11828,[M+H]+,20.0,val,Cc1ccccc1OCC(=O)NCc1cc(-c2ccco2)on1 +466854,Cc1ccccc1OCC(=O)NCc1cc(-c2ccco2)on1,313.11828,[M+H]+,20.0,val,Cc1ccccc1OCC(=O)NCc1cc(-c2ccco2)on1 +466855,Cc1ccccc1OCC(=O)NCc1cc(-c2ccco2)on1,313.11828,[M+H]+,60.0,val,Cc1ccccc1OCC(=O)NCc1cc(-c2ccco2)on1 +466856,Cc1ccccc1OCC(=O)NCc1cc(-c2ccco2)on1,313.11828,[M+H]+,30.0,val,Cc1ccccc1OCC(=O)NCc1cc(-c2ccco2)on1 +466857,Cc1ccccc1OCC(=O)NCc1cc(-c2ccco2)on1,313.11828,[M+H]+,20.0,val,Cc1ccccc1OCC(=O)NCc1cc(-c2ccco2)on1 +466858,Cc1ccccc1OCC(=O)NCc1cc(-c2ccco2)on1,313.11828,[M+H]+,20.0,val,Cc1ccccc1OCC(=O)NCc1cc(-c2ccco2)on1 +466859,Cc1ccccc1OCC(=O)NCc1cc(-c2ccco2)on1,313.11828,[M+H]+,60.0,val,Cc1ccccc1OCC(=O)NCc1cc(-c2ccco2)on1 +466860,Cc1ccccc1OCC(=O)NCc1cc(-c2ccco2)on1,313.11828,[M+H]+,30.0,val,Cc1ccccc1OCC(=O)NCc1cc(-c2ccco2)on1 +466861,CC(=O)Nc1ccc(NC(=O)c2c3c(ccc2)ncn3C)cc1,307.12005,[M-H]-,20.0,val,CC(=O)Nc1ccc(NC(=O)c2cccc3ncn(C)c23)cc1 +466862,CC(=O)Nc1ccc(NC(=O)c2c3c(ccc2)ncn3C)cc1,307.12005,[M-H]-,20.0,val,CC(=O)Nc1ccc(NC(=O)c2cccc3ncn(C)c23)cc1 +466863,CC(=O)Nc1ccc(NC(=O)c2c3c(ccc2)ncn3C)cc1,307.12005,[M-H]-,60.0,val,CC(=O)Nc1ccc(NC(=O)c2cccc3ncn(C)c23)cc1 +466864,CC(=O)Nc1ccc(NC(=O)c2c3c(ccc2)ncn3C)cc1,307.12005,[M-H]-,20.0,val,CC(=O)Nc1ccc(NC(=O)c2cccc3ncn(C)c23)cc1 +466865,CC(=O)Nc1ccc(NC(=O)c2c3c(ccc2)ncn3C)cc1,307.12005,[M-H]-,45.0,val,CC(=O)Nc1ccc(NC(=O)c2cccc3ncn(C)c23)cc1 +466866,CC(=O)Nc1ccc(NC(=O)c2c3c(ccc2)ncn3C)cc1,309.1346,[M+H]+,20.0,val,CC(=O)Nc1ccc(NC(=O)c2cccc3ncn(C)c23)cc1 +466867,CC(=O)Nc1ccc(NC(=O)c2c3c(ccc2)ncn3C)cc1,309.1346,[M+H]+,20.0,val,CC(=O)Nc1ccc(NC(=O)c2cccc3ncn(C)c23)cc1 +466868,CC(=O)Nc1ccc(NC(=O)c2c3c(ccc2)ncn3C)cc1,309.1346,[M+H]+,60.0,val,CC(=O)Nc1ccc(NC(=O)c2cccc3ncn(C)c23)cc1 +466869,CC(=O)Nc1ccc(NC(=O)c2c3c(ccc2)ncn3C)cc1,309.1346,[M+H]+,20.0,val,CC(=O)Nc1ccc(NC(=O)c2cccc3ncn(C)c23)cc1 +466870,CC(=O)Nc1ccc(NC(=O)c2c3c(ccc2)ncn3C)cc1,309.1346,[M+H]+,45.0,val,CC(=O)Nc1ccc(NC(=O)c2cccc3ncn(C)c23)cc1 +466871,CC(=O)Nc1ccc(NC(=O)c2c3c(ccc2)ncn3C)cc1,309.1346,[M+H]+,60.0,val,CC(=O)Nc1ccc(NC(=O)c2cccc3ncn(C)c23)cc1 +466872,CC(=O)Nc1ccc(NC(=O)c2c3c(ccc2)ncn3C)cc1,309.1346,[M+H]+,20.0,val,CC(=O)Nc1ccc(NC(=O)c2cccc3ncn(C)c23)cc1 +466873,CC(=O)Nc1ccc(NC(=O)c2c3c(ccc2)ncn3C)cc1,309.1346,[M+H]+,45.0,val,CC(=O)Nc1ccc(NC(=O)c2cccc3ncn(C)c23)cc1 +466874,COCC#CCn1cnc2c(cnn2-c2ccc(C)cc2)c1=O,309.1346,[M+H]+,20.0,val,COCC#CCn1cnc2c(cnn2-c2ccc(C)cc2)c1=O +466875,COCC#CCn1cnc2c(cnn2-c2ccc(C)cc2)c1=O,309.1346,[M+H]+,20.0,val,COCC#CCn1cnc2c(cnn2-c2ccc(C)cc2)c1=O +466876,COCC#CCn1cnc2c(cnn2-c2ccc(C)cc2)c1=O,309.1346,[M+H]+,60.0,val,COCC#CCn1cnc2c(cnn2-c2ccc(C)cc2)c1=O +466877,COCC#CCn1cnc2c(cnn2-c2ccc(C)cc2)c1=O,309.1346,[M+H]+,30.0,val,COCC#CCn1cnc2c(cnn2-c2ccc(C)cc2)c1=O +466878,COCC#CCn1cnc2c(cnn2-c2ccc(C)cc2)c1=O,309.1346,[M+H]+,20.0,val,COCC#CCn1cnc2c(cnn2-c2ccc(C)cc2)c1=O +466879,Cc1c(NC(=O)c2cnccc2)c(=O)n(-c2ccccc2)n1C,309.1346,[M+H]+,20.0,val,Cc1c(NC(=O)c2cccnc2)c(=O)n(-c2ccccc2)n1C +466880,Cc1c(NC(=O)c2cnccc2)c(=O)n(-c2ccccc2)n1C,309.1346,[M+H]+,20.0,val,Cc1c(NC(=O)c2cccnc2)c(=O)n(-c2ccccc2)n1C +466881,Cc1c(NC(=O)c2cnccc2)c(=O)n(-c2ccccc2)n1C,309.1346,[M+H]+,60.0,val,Cc1c(NC(=O)c2cccnc2)c(=O)n(-c2ccccc2)n1C +466882,Cc1c(NC(=O)c2cnccc2)c(=O)n(-c2ccccc2)n1C,309.1346,[M+H]+,30.0,val,Cc1c(NC(=O)c2cccnc2)c(=O)n(-c2ccccc2)n1C +466883,Cc1c(NC(=O)c2cnccc2)c(=O)n(-c2ccccc2)n1C,309.1346,[M+H]+,20.0,val,Cc1c(NC(=O)c2cccnc2)c(=O)n(-c2ccccc2)n1C +466884,Cc1c(NC(=O)c2cnccc2)c(=O)n(-c2ccccc2)n1C,291.12404,[M+H-H2O]+,20.0,val,Cc1c(NC(=O)c2cccnc2)c(=O)n(-c2ccccc2)n1C +466885,Cc1c(NC(=O)c2cnccc2)c(=O)n(-c2ccccc2)n1C,291.12404,[M+H-H2O]+,20.0,val,Cc1c(NC(=O)c2cccnc2)c(=O)n(-c2ccccc2)n1C +466886,Cc1c(NC(=O)c2cnccc2)c(=O)n(-c2ccccc2)n1C,291.12404,[M+H-H2O]+,60.0,val,Cc1c(NC(=O)c2cccnc2)c(=O)n(-c2ccccc2)n1C +466887,Cc1c(NC(=O)c2cnccc2)c(=O)n(-c2ccccc2)n1C,291.12404,[M+H-H2O]+,30.0,val,Cc1c(NC(=O)c2cccnc2)c(=O)n(-c2ccccc2)n1C +466888,Cc1c(NC(=O)c2cnccc2)c(=O)n(-c2ccccc2)n1C,291.12404,[M+H-H2O]+,20.0,val,Cc1c(NC(=O)c2cccnc2)c(=O)n(-c2ccccc2)n1C +466889,Cc1c(NC(=O)c2cnccc2)c(=O)n(-c2ccccc2)n1C,309.1346,[M+H]+,20.0,val,Cc1c(NC(=O)c2cccnc2)c(=O)n(-c2ccccc2)n1C +466890,Cc1c(NC(=O)c2cnccc2)c(=O)n(-c2ccccc2)n1C,309.1346,[M+H]+,20.0,val,Cc1c(NC(=O)c2cccnc2)c(=O)n(-c2ccccc2)n1C +466891,Cc1c(NC(=O)c2cnccc2)c(=O)n(-c2ccccc2)n1C,309.1346,[M+H]+,60.0,val,Cc1c(NC(=O)c2cccnc2)c(=O)n(-c2ccccc2)n1C +466892,Cc1c(NC(=O)c2cnccc2)c(=O)n(-c2ccccc2)n1C,309.1346,[M+H]+,30.0,val,Cc1c(NC(=O)c2cccnc2)c(=O)n(-c2ccccc2)n1C +466893,Cc1c(NC(=O)c2cnccc2)c(=O)n(-c2ccccc2)n1C,309.1346,[M+H]+,20.0,val,Cc1c(NC(=O)c2cccnc2)c(=O)n(-c2ccccc2)n1C +466894,Cc1c(NC(=O)c2cnccc2)c(=O)n(-c2ccccc2)n1C,309.1346,[M+H]+,60.0,val,Cc1c(NC(=O)c2cccnc2)c(=O)n(-c2ccccc2)n1C +466895,Cc1c(NC(=O)c2cnccc2)c(=O)n(-c2ccccc2)n1C,309.1346,[M+H]+,30.0,val,Cc1c(NC(=O)c2cccnc2)c(=O)n(-c2ccccc2)n1C +466896,Cc1c(NC(=O)c2cnccc2)c(=O)n(-c2ccccc2)n1C,309.1346,[M+H]+,20.0,val,Cc1c(NC(=O)c2cccnc2)c(=O)n(-c2ccccc2)n1C +466897,Cc1cc2c(cc1C)n(CCc1noc(-c3ccco3)n1)cn2,309.1346,[M+H]+,20.0,val,Cc1cc2ncn(CCc3noc(-c4ccco4)n3)c2cc1C +466898,Cc1cc2c(cc1C)n(CCc1noc(-c3ccco3)n1)cn2,309.1346,[M+H]+,20.0,val,Cc1cc2ncn(CCc3noc(-c4ccco4)n3)c2cc1C +466899,Cc1cc2c(cc1C)n(CCc1noc(-c3ccco3)n1)cn2,309.1346,[M+H]+,60.0,val,Cc1cc2ncn(CCc3noc(-c4ccco4)n3)c2cc1C +466900,Cc1cc2c(cc1C)n(CCc1noc(-c3ccco3)n1)cn2,309.1346,[M+H]+,20.0,val,Cc1cc2ncn(CCc3noc(-c4ccco4)n3)c2cc1C +466901,Cc1cc2c(cc1C)n(CCc1noc(-c3ccco3)n1)cn2,309.1346,[M+H]+,45.0,val,Cc1cc2ncn(CCc3noc(-c4ccco4)n3)c2cc1C +466902,Cc1cc2c(cc1C)n(CCc1noc(-c3ccco3)n1)cn2,309.1346,[M+H]+,60.0,val,Cc1cc2ncn(CCc3noc(-c4ccco4)n3)c2cc1C +466903,Cc1cc2c(cc1C)n(CCc1noc(-c3ccco3)n1)cn2,309.1346,[M+H]+,20.0,val,Cc1cc2ncn(CCc3noc(-c4ccco4)n3)c2cc1C +466904,Cc1cc2c(cc1C)n(CCc1noc(-c3ccco3)n1)cn2,309.1346,[M+H]+,45.0,val,Cc1cc2ncn(CCc3noc(-c4ccco4)n3)c2cc1C +466905,O=C(CCCc1nc(=O)c2ccccc2[nH]1)Nc1ccncc1,307.12005,[M-H]-,20.0,val,O=C(CCCc1nc(=O)c2ccccc2[nH]1)Nc1ccncc1 +466906,O=C(CCCc1nc(=O)c2ccccc2[nH]1)Nc1ccncc1,307.12005,[M-H]-,20.0,val,O=C(CCCc1nc(=O)c2ccccc2[nH]1)Nc1ccncc1 +466907,O=C(CCCc1nc(=O)c2ccccc2[nH]1)Nc1ccncc1,307.12005,[M-H]-,30.0,val,O=C(CCCc1nc(=O)c2ccccc2[nH]1)Nc1ccncc1 +466908,O=C(CCCc1nc(=O)c2ccccc2[nH]1)Nc1ccncc1,307.12005,[M-H]-,60.0,val,O=C(CCCc1nc(=O)c2ccccc2[nH]1)Nc1ccncc1 +466909,O=C(CCCc1nc(=O)c2ccccc2[nH]1)Nc1ccncc1,307.12005,[M-H]-,20.0,val,O=C(CCCc1nc(=O)c2ccccc2[nH]1)Nc1ccncc1 +466910,O=C(CCCc1nc(=O)c2ccccc2[nH]1)Nc1ccncc1,307.12005,[M-H]-,45.0,val,O=C(CCCc1nc(=O)c2ccccc2[nH]1)Nc1ccncc1 +466911,O=C(CCCc1nc(=O)c2ccccc2[nH]1)Nc1ccncc1,307.12005,[M-H]-,60.0,val,O=C(CCCc1nc(=O)c2ccccc2[nH]1)Nc1ccncc1 +466912,O=C(CCCc1nc(=O)c2ccccc2[nH]1)Nc1ccncc1,307.12005,[M-H]-,20.0,val,O=C(CCCc1nc(=O)c2ccccc2[nH]1)Nc1ccncc1 +466913,COc1ccccc1NC(=O)Cn1cc(-c2ccccc2)nn1,307.12005,[M-H]-,20.0,val,COc1ccccc1NC(=O)Cn1cc(-c2ccccc2)nn1 +466914,COc1ccccc1NC(=O)Cn1cc(-c2ccccc2)nn1,307.12005,[M-H]-,20.0,val,COc1ccccc1NC(=O)Cn1cc(-c2ccccc2)nn1 +466915,COc1ccccc1NC(=O)Cn1cc(-c2ccccc2)nn1,307.12005,[M-H]-,60.0,val,COc1ccccc1NC(=O)Cn1cc(-c2ccccc2)nn1 +466916,COc1ccccc1NC(=O)Cn1cc(-c2ccccc2)nn1,307.12005,[M-H]-,30.0,val,COc1ccccc1NC(=O)Cn1cc(-c2ccccc2)nn1 +466917,COc1ccccc1NC(=O)Cn1cc(-c2ccccc2)nn1,307.12005,[M-H]-,20.0,val,COc1ccccc1NC(=O)Cn1cc(-c2ccccc2)nn1 +466918,Cc1cc(C)n(-c2ccc(C(=O)Nc3ccc(O)cc3)cn2)n1,307.12005,[M-H]-,20.0,val,Cc1cc(C)n(-c2ccc(C(=O)Nc3ccc(O)cc3)cn2)n1 +466919,Cc1cc(C)n(-c2ccc(C(=O)Nc3ccc(O)cc3)cn2)n1,307.12005,[M-H]-,20.0,val,Cc1cc(C)n(-c2ccc(C(=O)Nc3ccc(O)cc3)cn2)n1 +466920,Cc1cc(C)n(-c2ccc(C(=O)Nc3ccc(O)cc3)cn2)n1,307.12005,[M-H]-,45.0,val,Cc1cc(C)n(-c2ccc(C(=O)Nc3ccc(O)cc3)cn2)n1 +466921,Cc1cc(C)n(-c2ccc(C(=O)Nc3ccc(O)cc3)cn2)n1,307.12005,[M-H]-,60.0,val,Cc1cc(C)n(-c2ccc(C(=O)Nc3ccc(O)cc3)cn2)n1 +466922,Cc1cc(C)n(-c2ccc(C(=O)Nc3ccc(O)cc3)cn2)n1,307.12005,[M-H]-,20.0,val,Cc1cc(C)n(-c2ccc(C(=O)Nc3ccc(O)cc3)cn2)n1 +466923,Cc1cc(C)n(-c2ccc(C(=O)Nc3ccc(O)cc3)cn2)n1,307.12005,[M-H]-,45.0,val,Cc1cc(C)n(-c2ccc(C(=O)Nc3ccc(O)cc3)cn2)n1 +466924,Cc1cc(C)n(-c2ccc(C(=O)Nc3ccc(O)cc3)cn2)n1,307.12005,[M-H]-,60.0,val,Cc1cc(C)n(-c2ccc(C(=O)Nc3ccc(O)cc3)cn2)n1 +466925,Cc1cc(C)n(-c2ccc(C(=O)Nc3ccc(O)cc3)cn2)n1,307.12005,[M-H]-,20.0,val,Cc1cc(C)n(-c2ccc(C(=O)Nc3ccc(O)cc3)cn2)n1 +466926,CN(C)c1cccc(C(=O)Nc2cc(-c3cccnc3)no2)c1,307.12005,[M-H]-,20.0,val,CN(C)c1cccc(C(=O)Nc2cc(-c3cccnc3)no2)c1 +466927,CN(C)c1cccc(C(=O)Nc2cc(-c3cccnc3)no2)c1,307.12005,[M-H]-,20.0,val,CN(C)c1cccc(C(=O)Nc2cc(-c3cccnc3)no2)c1 +466928,CN(C)c1cccc(C(=O)Nc2cc(-c3cccnc3)no2)c1,307.12005,[M-H]-,45.0,val,CN(C)c1cccc(C(=O)Nc2cc(-c3cccnc3)no2)c1 +466929,CN(C)c1cccc(C(=O)Nc2cc(-c3cccnc3)no2)c1,307.12005,[M-H]-,60.0,val,CN(C)c1cccc(C(=O)Nc2cc(-c3cccnc3)no2)c1 +466930,CN(C)c1cccc(C(=O)Nc2cc(-c3cccnc3)no2)c1,307.12005,[M-H]-,20.0,val,CN(C)c1cccc(C(=O)Nc2cc(-c3cccnc3)no2)c1 +466931,O=C(NCCCn1cnc2ccccc2c1=O)c1ccncc1,307.12005,[M-H]-,20.0,val,O=C(NCCCn1cnc2ccccc2c1=O)c1ccncc1 +466932,O=C(NCCCn1cnc2ccccc2c1=O)c1ccncc1,307.12005,[M-H]-,20.0,val,O=C(NCCCn1cnc2ccccc2c1=O)c1ccncc1 +466933,O=C(NCCCn1cnc2ccccc2c1=O)c1ccncc1,307.12005,[M-H]-,60.0,val,O=C(NCCCn1cnc2ccccc2c1=O)c1ccncc1 +466934,O=C(NCCCn1cnc2ccccc2c1=O)c1ccncc1,307.12005,[M-H]-,30.0,val,O=C(NCCCn1cnc2ccccc2c1=O)c1ccncc1 +466935,O=C(NCCCn1cnc2ccccc2c1=O)c1ccncc1,307.12005,[M-H]-,20.0,val,O=C(NCCCn1cnc2ccccc2c1=O)c1ccncc1 +466936,O=C(NCCCn1cnc2ccccc2c1=O)c1ccncc1,307.12005,[M-H]-,30.0,val,O=C(NCCCn1cnc2ccccc2c1=O)c1ccncc1 +466937,O=C(NCCCn1cnc2ccccc2c1=O)c1ccncc1,307.12005,[M-H]-,60.0,val,O=C(NCCCn1cnc2ccccc2c1=O)c1ccncc1 +466938,O=C(NCCCn1cnc2ccccc2c1=O)c1ccncc1,307.12005,[M-H]-,20.0,val,O=C(NCCCn1cnc2ccccc2c1=O)c1ccncc1 +466939,O=C(NCCCn1cnc2ccccc2c1=O)c1ccncc1,343.09673,[M+Cl]-,20.0,val,O=C(NCCCn1cnc2ccccc2c1=O)c1ccncc1 +466940,O=C(NCCCn1cnc2ccccc2c1=O)c1ccncc1,343.09673,[M+Cl]-,20.0,val,O=C(NCCCn1cnc2ccccc2c1=O)c1ccncc1 +466941,O=C(NCCCn1cnc2ccccc2c1=O)c1ccncc1,343.09673,[M+Cl]-,15.0,val,O=C(NCCCn1cnc2ccccc2c1=O)c1ccncc1 +466942,O=C(NCCCn1cnc2ccccc2c1=O)c1ccncc1,353.12553,[M+FA]-,20.0,val,O=C(NCCCn1cnc2ccccc2c1=O)c1ccncc1 +466943,O=C(NCCCn1cnc2ccccc2c1=O)c1ccncc1,353.12553,[M+FA]-,20.0,val,O=C(NCCCn1cnc2ccccc2c1=O)c1ccncc1 +466944,O=C(NCCCn1cnc2ccccc2c1=O)c1ccncc1,353.12553,[M+FA]-,60.0,val,O=C(NCCCn1cnc2ccccc2c1=O)c1ccncc1 +466945,O=C(NCCCn1cnc2ccccc2c1=O)c1ccncc1,353.12553,[M+FA]-,15.0,val,O=C(NCCCn1cnc2ccccc2c1=O)c1ccncc1 +466946,O=C(NCCCn1cnc2ccccc2c1=O)c1ccncc1,353.12553,[M+FA]-,20.0,val,O=C(NCCCn1cnc2ccccc2c1=O)c1ccncc1 +466947,CC(=O)Nc1cc(NC(C)=O)cc(-c2nc3ccccc3[nH]2)c1,307.12005,[M-H]-,20.0,val,CC(=O)Nc1cc(NC(C)=O)cc(-c2nc3ccccc3[nH]2)c1 +466948,CC(=O)Nc1cc(NC(C)=O)cc(-c2nc3ccccc3[nH]2)c1,307.12005,[M-H]-,20.0,val,CC(=O)Nc1cc(NC(C)=O)cc(-c2nc3ccccc3[nH]2)c1 +466949,CC(=O)Nc1cc(NC(C)=O)cc(-c2nc3ccccc3[nH]2)c1,307.12005,[M-H]-,45.0,val,CC(=O)Nc1cc(NC(C)=O)cc(-c2nc3ccccc3[nH]2)c1 +466950,CC(=O)Nc1cc(NC(C)=O)cc(-c2nc3ccccc3[nH]2)c1,307.12005,[M-H]-,60.0,val,CC(=O)Nc1cc(NC(C)=O)cc(-c2nc3ccccc3[nH]2)c1 +466951,CC(=O)Nc1cc(NC(C)=O)cc(-c2nc3ccccc3[nH]2)c1,307.12005,[M-H]-,20.0,val,CC(=O)Nc1cc(NC(C)=O)cc(-c2nc3ccccc3[nH]2)c1 +466952,CC(=O)Nc1cc(NC(C)=O)cc(-c2nc3ccccc3[nH]2)c1,307.12005,[M-H]-,45.0,val,CC(=O)Nc1cc(NC(C)=O)cc(-c2nc3ccccc3[nH]2)c1 +466953,CC(=O)Nc1cc(NC(C)=O)cc(-c2nc3ccccc3[nH]2)c1,307.12005,[M-H]-,60.0,val,CC(=O)Nc1cc(NC(C)=O)cc(-c2nc3ccccc3[nH]2)c1 +466954,CC(=O)Nc1cc(NC(C)=O)cc(-c2nc3ccccc3[nH]2)c1,307.12005,[M-H]-,20.0,val,CC(=O)Nc1cc(NC(C)=O)cc(-c2nc3ccccc3[nH]2)c1 +466955,CC(=O)Nc1cc(NC(C)=O)cc(-c2nc3ccccc3[nH]2)c1,353.12553,[M+FA]-,20.0,val,CC(=O)Nc1cc(NC(C)=O)cc(-c2nc3ccccc3[nH]2)c1 +466956,CC(=O)Nc1cc(NC(C)=O)cc(-c2nc3ccccc3[nH]2)c1,353.12553,[M+FA]-,20.0,val,CC(=O)Nc1cc(NC(C)=O)cc(-c2nc3ccccc3[nH]2)c1 +466957,CC(=O)Nc1cc(NC(C)=O)cc(-c2nc3ccccc3[nH]2)c1,353.12553,[M+FA]-,60.0,val,CC(=O)Nc1cc(NC(C)=O)cc(-c2nc3ccccc3[nH]2)c1 +466958,OC(CNc1ncnc2ncccc12)c1ccc2c(c1)CCO2,307.12005,[M-H]-,20.0,val,OC(CNc1ncnc2ncccc12)c1ccc2c(c1)CCO2 +466959,OC(CNc1ncnc2ncccc12)c1ccc2c(c1)CCO2,307.12005,[M-H]-,20.0,val,OC(CNc1ncnc2ncccc12)c1ccc2c(c1)CCO2 +466960,OC(CNc1ncnc2ncccc12)c1ccc2c(c1)CCO2,307.12005,[M-H]-,60.0,val,OC(CNc1ncnc2ncccc12)c1ccc2c(c1)CCO2 +466961,OC(CNc1ncnc2ncccc12)c1ccc2c(c1)CCO2,307.12005,[M-H]-,30.0,val,OC(CNc1ncnc2ncccc12)c1ccc2c(c1)CCO2 +466962,OC(CNc1ncnc2ncccc12)c1ccc2c(c1)CCO2,307.12005,[M-H]-,20.0,val,OC(CNc1ncnc2ncccc12)c1ccc2c(c1)CCO2 +466963,OC(CNc1ncnc2ncccc12)c1ccc2c(c1)CCO2,307.12005,[M-H]-,30.0,val,OC(CNc1ncnc2ncccc12)c1ccc2c(c1)CCO2 +466964,OC(CNc1ncnc2ncccc12)c1ccc2c(c1)CCO2,307.12005,[M-H]-,20.0,val,OC(CNc1ncnc2ncccc12)c1ccc2c(c1)CCO2 +466965,OC(CNc1ncnc2ncccc12)c1ccc2c(c1)CCO2,307.12005,[M-H]-,60.0,val,OC(CNc1ncnc2ncccc12)c1ccc2c(c1)CCO2 +466966,OC(CNc1ncnc2ncccc12)c1ccc2c(c1)CCO2,343.09673,[M+Cl]-,20.0,val,OC(CNc1ncnc2ncccc12)c1ccc2c(c1)CCO2 +466967,OC(CNc1ncnc2ncccc12)c1ccc2c(c1)CCO2,343.09673,[M+Cl]-,20.0,val,OC(CNc1ncnc2ncccc12)c1ccc2c(c1)CCO2 +466968,OC(CNc1ncnc2ncccc12)c1ccc2c(c1)CCO2,343.09673,[M+Cl]-,60.0,val,OC(CNc1ncnc2ncccc12)c1ccc2c(c1)CCO2 +466969,OC(CNc1ncnc2ncccc12)c1ccc2c(c1)CCO2,343.09673,[M+Cl]-,30.0,val,OC(CNc1ncnc2ncccc12)c1ccc2c(c1)CCO2 +466970,OC(CNc1ncnc2ncccc12)c1ccc2c(c1)CCO2,343.09673,[M+Cl]-,20.0,val,OC(CNc1ncnc2ncccc12)c1ccc2c(c1)CCO2 +466971,OC(CNc1ncnc2ncccc12)c1ccc2c(c1)CCO2,353.12553,[M+FA]-,45.0,val,OC(CNc1ncnc2ncccc12)c1ccc2c(c1)CCO2 +466972,OC(CNc1ncnc2ncccc12)c1ccc2c(c1)CCO2,353.12553,[M+FA]-,45.0,val,OC(CNc1ncnc2ncccc12)c1ccc2c(c1)CCO2 +466973,OC(CNc1ncnc2ncccc12)c1ccc2c(c1)CCO2,353.12553,[M+FA]-,45.0,val,OC(CNc1ncnc2ncccc12)c1ccc2c(c1)CCO2 +466974,OC(CNc1ncnc2ncccc12)c1ccc2c(c1)CCO2,353.12553,[M+FA]-,60.0,val,OC(CNc1ncnc2ncccc12)c1ccc2c(c1)CCO2 +466975,O=C(NCCn1cccc1)c1[nH]nc2c1COc1ccccc1-2,307.12005,[M-H]-,20.0,val,O=C(NCCn1cccc1)c1[nH]nc2c1COc1ccccc1-2 +466976,O=C(NCCn1cccc1)c1[nH]nc2c1COc1ccccc1-2,307.12005,[M-H]-,20.0,val,O=C(NCCn1cccc1)c1[nH]nc2c1COc1ccccc1-2 +466977,O=C(NCCn1cccc1)c1[nH]nc2c1COc1ccccc1-2,307.12005,[M-H]-,45.0,val,O=C(NCCn1cccc1)c1[nH]nc2c1COc1ccccc1-2 +466978,O=C(NCCn1cccc1)c1[nH]nc2c1COc1ccccc1-2,307.12005,[M-H]-,60.0,val,O=C(NCCn1cccc1)c1[nH]nc2c1COc1ccccc1-2 +466979,O=C(NCCn1cccc1)c1[nH]nc2c1COc1ccccc1-2,307.12005,[M-H]-,20.0,val,O=C(NCCn1cccc1)c1[nH]nc2c1COc1ccccc1-2 +466980,O=C(NCCn1cccc1)c1[nH]nc2c1COc1ccccc1-2,307.12005,[M-H]-,45.0,val,O=C(NCCn1cccc1)c1[nH]nc2c1COc1ccccc1-2 +466981,O=C(NCCn1cccc1)c1[nH]nc2c1COc1ccccc1-2,307.12005,[M-H]-,60.0,val,O=C(NCCn1cccc1)c1[nH]nc2c1COc1ccccc1-2 +466982,O=C(NCCn1cccc1)c1[nH]nc2c1COc1ccccc1-2,307.12005,[M-H]-,20.0,val,O=C(NCCn1cccc1)c1[nH]nc2c1COc1ccccc1-2 +466983,NC(=O)Cn1c(CNC(=O)c2ccccc2)nc2ccccc21,307.12005,[M-H]-,20.0,val,NC(=O)Cn1c(CNC(=O)c2ccccc2)nc2ccccc21 +466984,NC(=O)Cn1c(CNC(=O)c2ccccc2)nc2ccccc21,307.12005,[M-H]-,20.0,val,NC(=O)Cn1c(CNC(=O)c2ccccc2)nc2ccccc21 +466985,NC(=O)Cn1c(CNC(=O)c2ccccc2)nc2ccccc21,307.12005,[M-H]-,60.0,val,NC(=O)Cn1c(CNC(=O)c2ccccc2)nc2ccccc21 +466986,NC(=O)Cn1c(CNC(=O)c2ccccc2)nc2ccccc21,307.12005,[M-H]-,30.0,val,NC(=O)Cn1c(CNC(=O)c2ccccc2)nc2ccccc21 +466987,NC(=O)Cn1c(CNC(=O)c2ccccc2)nc2ccccc21,307.12005,[M-H]-,20.0,val,NC(=O)Cn1c(CNC(=O)c2ccccc2)nc2ccccc21 +466988,NC(=O)Cn1c(CNC(=O)c2ccccc2)nc2ccccc21,307.12005,[M-H]-,20.0,val,NC(=O)Cn1c(CNC(=O)c2ccccc2)nc2ccccc21 +466989,NC(=O)Cn1c(CNC(=O)c2ccccc2)nc2ccccc21,307.12005,[M-H]-,30.0,val,NC(=O)Cn1c(CNC(=O)c2ccccc2)nc2ccccc21 +466990,NC(=O)Cn1c(CNC(=O)c2ccccc2)nc2ccccc21,307.12005,[M-H]-,60.0,val,NC(=O)Cn1c(CNC(=O)c2ccccc2)nc2ccccc21 +466991,NC(=O)Cn1c(CNC(=O)c2ccccc2)nc2ccccc21,343.09673,[M+Cl]-,20.0,val,NC(=O)Cn1c(CNC(=O)c2ccccc2)nc2ccccc21 +466992,NC(=O)Cn1c(CNC(=O)c2ccccc2)nc2ccccc21,343.09673,[M+Cl]-,20.0,val,NC(=O)Cn1c(CNC(=O)c2ccccc2)nc2ccccc21 +466993,NC(=O)Cn1c(CNC(=O)c2ccccc2)nc2ccccc21,343.09673,[M+Cl]-,60.0,val,NC(=O)Cn1c(CNC(=O)c2ccccc2)nc2ccccc21 +466994,NC(=O)Cn1c(CNC(=O)c2ccccc2)nc2ccccc21,343.09673,[M+Cl]-,15.0,val,NC(=O)Cn1c(CNC(=O)c2ccccc2)nc2ccccc21 +466995,NC(=O)Cn1c(CNC(=O)c2ccccc2)nc2ccccc21,343.09673,[M+Cl]-,20.0,val,NC(=O)Cn1c(CNC(=O)c2ccccc2)nc2ccccc21 +466996,NC(=O)Cn1c(CNC(=O)c2ccccc2)nc2ccccc21,353.12553,[M+FA]-,20.0,val,NC(=O)Cn1c(CNC(=O)c2ccccc2)nc2ccccc21 +466997,NC(=O)Cn1c(CNC(=O)c2ccccc2)nc2ccccc21,353.12553,[M+FA]-,20.0,val,NC(=O)Cn1c(CNC(=O)c2ccccc2)nc2ccccc21 +466998,NC(=O)Cn1c(CNC(=O)c2ccccc2)nc2ccccc21,353.12553,[M+FA]-,60.0,val,NC(=O)Cn1c(CNC(=O)c2ccccc2)nc2ccccc21 +466999,NC(=O)Cn1c(CNC(=O)c2ccccc2)nc2ccccc21,353.12553,[M+FA]-,15.0,val,NC(=O)Cn1c(CNC(=O)c2ccccc2)nc2ccccc21 +467000,NC(=O)Cn1c(CNC(=O)c2ccccc2)nc2ccccc21,353.12553,[M+FA]-,20.0,val,NC(=O)Cn1c(CNC(=O)c2ccccc2)nc2ccccc21 +467001,OC(CNc1ncnc2ncccc12)c1ccc2c(c1)CCO2,291.12404,[M+H-H2O]+,20.0,val,OC(CNc1ncnc2ncccc12)c1ccc2c(c1)CCO2 +467002,OC(CNc1ncnc2ncccc12)c1ccc2c(c1)CCO2,291.12404,[M+H-H2O]+,20.0,val,OC(CNc1ncnc2ncccc12)c1ccc2c(c1)CCO2 +467003,OC(CNc1ncnc2ncccc12)c1ccc2c(c1)CCO2,291.12404,[M+H-H2O]+,45.0,val,OC(CNc1ncnc2ncccc12)c1ccc2c(c1)CCO2 +467004,OC(CNc1ncnc2ncccc12)c1ccc2c(c1)CCO2,291.12404,[M+H-H2O]+,60.0,val,OC(CNc1ncnc2ncccc12)c1ccc2c(c1)CCO2 +467005,OC(CNc1ncnc2ncccc12)c1ccc2c(c1)CCO2,291.12404,[M+H-H2O]+,20.0,val,OC(CNc1ncnc2ncccc12)c1ccc2c(c1)CCO2 +467006,OC(CNc1ncnc2ncccc12)c1ccc2c(c1)CCO2,309.1346,[M+H]+,20.0,val,OC(CNc1ncnc2ncccc12)c1ccc2c(c1)CCO2 +467007,OC(CNc1ncnc2ncccc12)c1ccc2c(c1)CCO2,309.1346,[M+H]+,20.0,val,OC(CNc1ncnc2ncccc12)c1ccc2c(c1)CCO2 +467008,OC(CNc1ncnc2ncccc12)c1ccc2c(c1)CCO2,309.1346,[M+H]+,30.0,val,OC(CNc1ncnc2ncccc12)c1ccc2c(c1)CCO2 +467009,OC(CNc1ncnc2ncccc12)c1ccc2c(c1)CCO2,309.1346,[M+H]+,60.0,val,OC(CNc1ncnc2ncccc12)c1ccc2c(c1)CCO2 +467010,OC(CNc1ncnc2ncccc12)c1ccc2c(c1)CCO2,309.1346,[M+H]+,15.0,val,OC(CNc1ncnc2ncccc12)c1ccc2c(c1)CCO2 +467011,OC(CNc1ncnc2ncccc12)c1ccc2c(c1)CCO2,309.1346,[M+H]+,20.0,val,OC(CNc1ncnc2ncccc12)c1ccc2c(c1)CCO2 +467012,OC(CNc1ncnc2ncccc12)c1ccc2c(c1)CCO2,309.1346,[M+H]+,60.0,val,OC(CNc1ncnc2ncccc12)c1ccc2c(c1)CCO2 +467013,OC(CNc1ncnc2ncccc12)c1ccc2c(c1)CCO2,309.1346,[M+H]+,20.0,val,OC(CNc1ncnc2ncccc12)c1ccc2c(c1)CCO2 +467014,CN(C)c1cccc(C(=O)Nc2cc(-c3cccnc3)no2)c1,309.1346,[M+H]+,20.0,val,CN(C)c1cccc(C(=O)Nc2cc(-c3cccnc3)no2)c1 +467015,CN(C)c1cccc(C(=O)Nc2cc(-c3cccnc3)no2)c1,309.1346,[M+H]+,20.0,val,CN(C)c1cccc(C(=O)Nc2cc(-c3cccnc3)no2)c1 +467016,CN(C)c1cccc(C(=O)Nc2cc(-c3cccnc3)no2)c1,309.1346,[M+H]+,60.0,val,CN(C)c1cccc(C(=O)Nc2cc(-c3cccnc3)no2)c1 +467017,CN(C)c1cccc(C(=O)Nc2cc(-c3cccnc3)no2)c1,309.1346,[M+H]+,30.0,val,CN(C)c1cccc(C(=O)Nc2cc(-c3cccnc3)no2)c1 +467018,CN(C)c1cccc(C(=O)Nc2cc(-c3cccnc3)no2)c1,309.1346,[M+H]+,20.0,val,CN(C)c1cccc(C(=O)Nc2cc(-c3cccnc3)no2)c1 +467019,COc1ccccc1NC(=O)Cn1cc(-c2ccccc2)nn1,309.1346,[M+H]+,20.0,val,COc1ccccc1NC(=O)Cn1cc(-c2ccccc2)nn1 +467020,COc1ccccc1NC(=O)Cn1cc(-c2ccccc2)nn1,309.1346,[M+H]+,20.0,val,COc1ccccc1NC(=O)Cn1cc(-c2ccccc2)nn1 +467021,COc1ccccc1NC(=O)Cn1cc(-c2ccccc2)nn1,309.1346,[M+H]+,60.0,val,COc1ccccc1NC(=O)Cn1cc(-c2ccccc2)nn1 +467022,COc1ccccc1NC(=O)Cn1cc(-c2ccccc2)nn1,309.1346,[M+H]+,30.0,val,COc1ccccc1NC(=O)Cn1cc(-c2ccccc2)nn1 +467023,COc1ccccc1NC(=O)Cn1cc(-c2ccccc2)nn1,309.1346,[M+H]+,20.0,val,COc1ccccc1NC(=O)Cn1cc(-c2ccccc2)nn1 +467024,COc1ccccc1NC(=O)Cn1cc(-c2ccccc2)nn1,309.1346,[M+H]+,30.0,val,COc1ccccc1NC(=O)Cn1cc(-c2ccccc2)nn1 +467025,COc1ccccc1NC(=O)Cn1cc(-c2ccccc2)nn1,309.1346,[M+H]+,60.0,val,COc1ccccc1NC(=O)Cn1cc(-c2ccccc2)nn1 +467026,COc1ccccc1NC(=O)Cn1cc(-c2ccccc2)nn1,309.1346,[M+H]+,20.0,val,COc1ccccc1NC(=O)Cn1cc(-c2ccccc2)nn1 +467027,COc1ccc(-c2cc(C(=O)Nc3ccccn3)n(C)n2)cc1,309.1346,[M+H]+,20.0,val,COc1ccc(-c2cc(C(=O)Nc3ccccn3)n(C)n2)cc1 +467028,COc1ccc(-c2cc(C(=O)Nc3ccccn3)n(C)n2)cc1,309.1346,[M+H]+,20.0,val,COc1ccc(-c2cc(C(=O)Nc3ccccn3)n(C)n2)cc1 +467029,COc1ccc(-c2cc(C(=O)Nc3ccccn3)n(C)n2)cc1,309.1346,[M+H]+,60.0,val,COc1ccc(-c2cc(C(=O)Nc3ccccn3)n(C)n2)cc1 +467030,COc1ccc(-c2cc(C(=O)Nc3ccccn3)n(C)n2)cc1,309.1346,[M+H]+,30.0,val,COc1ccc(-c2cc(C(=O)Nc3ccccn3)n(C)n2)cc1 +467031,COc1ccc(-c2cc(C(=O)Nc3ccccn3)n(C)n2)cc1,309.1346,[M+H]+,20.0,val,COc1ccc(-c2cc(C(=O)Nc3ccccn3)n(C)n2)cc1 +467032,COc1ccc(-c2cc(C(=O)Nc3ccccn3)n(C)n2)cc1,309.1346,[M+H]+,20.0,val,COc1ccc(-c2cc(C(=O)Nc3ccccn3)n(C)n2)cc1 +467033,COc1ccc(-c2cc(C(=O)Nc3ccccn3)n(C)n2)cc1,309.1346,[M+H]+,30.0,val,COc1ccc(-c2cc(C(=O)Nc3ccccn3)n(C)n2)cc1 +467034,COc1ccc(-c2cc(C(=O)Nc3ccccn3)n(C)n2)cc1,309.1346,[M+H]+,60.0,val,COc1ccc(-c2cc(C(=O)Nc3ccccn3)n(C)n2)cc1 +467035,O=C(NCCn1cccc1)c1[nH]nc2c1COc1ccccc1-2,309.1346,[M+H]+,20.0,val,O=C(NCCn1cccc1)c1[nH]nc2c1COc1ccccc1-2 +467036,O=C(NCCn1cccc1)c1[nH]nc2c1COc1ccccc1-2,309.1346,[M+H]+,20.0,val,O=C(NCCn1cccc1)c1[nH]nc2c1COc1ccccc1-2 +467037,O=C(NCCn1cccc1)c1[nH]nc2c1COc1ccccc1-2,309.1346,[M+H]+,60.0,val,O=C(NCCn1cccc1)c1[nH]nc2c1COc1ccccc1-2 +467038,O=C(NCCn1cccc1)c1[nH]nc2c1COc1ccccc1-2,309.1346,[M+H]+,30.0,val,O=C(NCCn1cccc1)c1[nH]nc2c1COc1ccccc1-2 +467039,O=C(NCCn1cccc1)c1[nH]nc2c1COc1ccccc1-2,309.1346,[M+H]+,20.0,val,O=C(NCCn1cccc1)c1[nH]nc2c1COc1ccccc1-2 +467040,O=C(NCCn1cccc1)c1[nH]nc2c1COc1ccccc1-2,309.1346,[M+H]+,30.0,val,O=C(NCCn1cccc1)c1[nH]nc2c1COc1ccccc1-2 +467041,O=C(NCCn1cccc1)c1[nH]nc2c1COc1ccccc1-2,309.1346,[M+H]+,20.0,val,O=C(NCCn1cccc1)c1[nH]nc2c1COc1ccccc1-2 +467042,O=C(NCCn1cccc1)c1[nH]nc2c1COc1ccccc1-2,309.1346,[M+H]+,60.0,val,O=C(NCCn1cccc1)c1[nH]nc2c1COc1ccccc1-2 +467043,O=C(CCCc1nc(=O)c2ccccc2[nH]1)Nc1ccncc1,309.1346,[M+H]+,20.0,val,O=C(CCCc1nc(=O)c2ccccc2[nH]1)Nc1ccncc1 +467044,O=C(CCCc1nc(=O)c2ccccc2[nH]1)Nc1ccncc1,309.1346,[M+H]+,20.0,val,O=C(CCCc1nc(=O)c2ccccc2[nH]1)Nc1ccncc1 +467045,O=C(CCCc1nc(=O)c2ccccc2[nH]1)Nc1ccncc1,309.1346,[M+H]+,60.0,val,O=C(CCCc1nc(=O)c2ccccc2[nH]1)Nc1ccncc1 +467046,O=C(CCCc1nc(=O)c2ccccc2[nH]1)Nc1ccncc1,309.1346,[M+H]+,30.0,val,O=C(CCCc1nc(=O)c2ccccc2[nH]1)Nc1ccncc1 +467047,O=C(CCCc1nc(=O)c2ccccc2[nH]1)Nc1ccncc1,309.1346,[M+H]+,20.0,val,O=C(CCCc1nc(=O)c2ccccc2[nH]1)Nc1ccncc1 +467048,O=C(CCCc1nc(=O)c2ccccc2[nH]1)Nc1ccncc1,309.1346,[M+H]+,30.0,val,O=C(CCCc1nc(=O)c2ccccc2[nH]1)Nc1ccncc1 +467049,O=C(CCCc1nc(=O)c2ccccc2[nH]1)Nc1ccncc1,309.1346,[M+H]+,20.0,val,O=C(CCCc1nc(=O)c2ccccc2[nH]1)Nc1ccncc1 +467050,O=C(CCCc1nc(=O)c2ccccc2[nH]1)Nc1ccncc1,309.1346,[M+H]+,60.0,val,O=C(CCCc1nc(=O)c2ccccc2[nH]1)Nc1ccncc1 +467051,O=C(NCCn1ncccc1=O)c1ccc(-n2cccc2)cc1,309.1346,[M+H]+,20.0,val,O=C(NCCn1ncccc1=O)c1ccc(-n2cccc2)cc1 +467052,O=C(NCCn1ncccc1=O)c1ccc(-n2cccc2)cc1,309.1346,[M+H]+,20.0,val,O=C(NCCn1ncccc1=O)c1ccc(-n2cccc2)cc1 +467053,O=C(NCCn1ncccc1=O)c1ccc(-n2cccc2)cc1,309.1346,[M+H]+,30.0,val,O=C(NCCn1ncccc1=O)c1ccc(-n2cccc2)cc1 +467054,O=C(NCCn1ncccc1=O)c1ccc(-n2cccc2)cc1,309.1346,[M+H]+,60.0,val,O=C(NCCn1ncccc1=O)c1ccc(-n2cccc2)cc1 +467055,O=C(NCCn1ncccc1=O)c1ccc(-n2cccc2)cc1,309.1346,[M+H]+,15.0,val,O=C(NCCn1ncccc1=O)c1ccc(-n2cccc2)cc1 +467056,O=C(NCCn1ncccc1=O)c1ccc(-n2cccc2)cc1,309.1346,[M+H]+,20.0,val,O=C(NCCn1ncccc1=O)c1ccc(-n2cccc2)cc1 +467057,O=C(NCCn1ncccc1=O)c1ccc(-n2cccc2)cc1,309.1346,[M+H]+,20.0,val,O=C(NCCn1ncccc1=O)c1ccc(-n2cccc2)cc1 +467058,O=C(NCCn1ncccc1=O)c1ccc(-n2cccc2)cc1,309.1346,[M+H]+,60.0,val,O=C(NCCn1ncccc1=O)c1ccc(-n2cccc2)cc1 +467059,Cc1cc(C)n(-c2ccc(C(=O)Nc3ccc(O)cc3)cn2)n1,309.1346,[M+H]+,20.0,val,Cc1cc(C)n(-c2ccc(C(=O)Nc3ccc(O)cc3)cn2)n1 +467060,Cc1cc(C)n(-c2ccc(C(=O)Nc3ccc(O)cc3)cn2)n1,309.1346,[M+H]+,20.0,val,Cc1cc(C)n(-c2ccc(C(=O)Nc3ccc(O)cc3)cn2)n1 +467061,Cc1cc(C)n(-c2ccc(C(=O)Nc3ccc(O)cc3)cn2)n1,309.1346,[M+H]+,60.0,val,Cc1cc(C)n(-c2ccc(C(=O)Nc3ccc(O)cc3)cn2)n1 +467062,Cc1cc(C)n(-c2ccc(C(=O)Nc3ccc(O)cc3)cn2)n1,309.1346,[M+H]+,20.0,val,Cc1cc(C)n(-c2ccc(C(=O)Nc3ccc(O)cc3)cn2)n1 +467063,Cc1cc(C)n(-c2ccc(C(=O)Nc3ccc(O)cc3)cn2)n1,309.1346,[M+H]+,20.0,val,Cc1cc(C)n(-c2ccc(C(=O)Nc3ccc(O)cc3)cn2)n1 +467064,Cc1cc(C)n(-c2ccc(C(=O)Nc3ccc(O)cc3)cn2)n1,309.1346,[M+H]+,60.0,val,Cc1cc(C)n(-c2ccc(C(=O)Nc3ccc(O)cc3)cn2)n1 +467065,COc1ccc(C(=O)Nc2cccn3nc(C4CC4)nc23)cc1,309.1346,[M+H]+,20.0,val,COc1ccc(C(=O)Nc2cccn3nc(C4CC4)nc23)cc1 +467066,COc1ccc(C(=O)Nc2cccn3nc(C4CC4)nc23)cc1,309.1346,[M+H]+,20.0,val,COc1ccc(C(=O)Nc2cccn3nc(C4CC4)nc23)cc1 +467067,COc1ccc(C(=O)Nc2cccn3nc(C4CC4)nc23)cc1,309.1346,[M+H]+,60.0,val,COc1ccc(C(=O)Nc2cccn3nc(C4CC4)nc23)cc1 +467068,COc1ccc(C(=O)Nc2cccn3nc(C4CC4)nc23)cc1,309.1346,[M+H]+,30.0,val,COc1ccc(C(=O)Nc2cccn3nc(C4CC4)nc23)cc1 +467069,COc1ccc(C(=O)Nc2cccn3nc(C4CC4)nc23)cc1,309.1346,[M+H]+,20.0,val,COc1ccc(C(=O)Nc2cccn3nc(C4CC4)nc23)cc1 +467070,COc1ccc(C(=O)Nc2cccn3nc(C4CC4)nc23)cc1,309.1346,[M+H]+,30.0,val,COc1ccc(C(=O)Nc2cccn3nc(C4CC4)nc23)cc1 +467071,COc1ccc(C(=O)Nc2cccn3nc(C4CC4)nc23)cc1,309.1346,[M+H]+,60.0,val,COc1ccc(C(=O)Nc2cccn3nc(C4CC4)nc23)cc1 +467072,COc1ccc(C(=O)Nc2cccn3nc(C4CC4)nc23)cc1,309.1346,[M+H]+,20.0,val,COc1ccc(C(=O)Nc2cccn3nc(C4CC4)nc23)cc1 +467073,O=C(NCCCn1cnc2ccccc2c1=O)c1ccncc1,309.1346,[M+H]+,20.0,val,O=C(NCCCn1cnc2ccccc2c1=O)c1ccncc1 +467074,O=C(NCCCn1cnc2ccccc2c1=O)c1ccncc1,309.1346,[M+H]+,20.0,val,O=C(NCCCn1cnc2ccccc2c1=O)c1ccncc1 +467075,O=C(NCCCn1cnc2ccccc2c1=O)c1ccncc1,309.1346,[M+H]+,60.0,val,O=C(NCCCn1cnc2ccccc2c1=O)c1ccncc1 +467076,O=C(NCCCn1cnc2ccccc2c1=O)c1ccncc1,309.1346,[M+H]+,30.0,val,O=C(NCCCn1cnc2ccccc2c1=O)c1ccncc1 +467077,O=C(NCCCn1cnc2ccccc2c1=O)c1ccncc1,309.1346,[M+H]+,20.0,val,O=C(NCCCn1cnc2ccccc2c1=O)c1ccncc1 +467078,O=C(NCCCn1cnc2ccccc2c1=O)c1ccncc1,309.1346,[M+H]+,30.0,val,O=C(NCCCn1cnc2ccccc2c1=O)c1ccncc1 +467079,O=C(NCCCn1cnc2ccccc2c1=O)c1ccncc1,309.1346,[M+H]+,60.0,val,O=C(NCCCn1cnc2ccccc2c1=O)c1ccncc1 +467080,O=C(NCCCn1cnc2ccccc2c1=O)c1ccncc1,309.1346,[M+H]+,20.0,val,O=C(NCCCn1cnc2ccccc2c1=O)c1ccncc1 +467081,Cn1nccc1C(=O)NCc1cccnc1Oc1ccccc1,309.1346,[M+H]+,20.0,val,Cn1nccc1C(=O)NCc1cccnc1Oc1ccccc1 +467082,Cn1nccc1C(=O)NCc1cccnc1Oc1ccccc1,309.1346,[M+H]+,20.0,val,Cn1nccc1C(=O)NCc1cccnc1Oc1ccccc1 +467083,Cn1nccc1C(=O)NCc1cccnc1Oc1ccccc1,309.1346,[M+H]+,30.0,val,Cn1nccc1C(=O)NCc1cccnc1Oc1ccccc1 +467084,Cn1nccc1C(=O)NCc1cccnc1Oc1ccccc1,309.1346,[M+H]+,60.0,val,Cn1nccc1C(=O)NCc1cccnc1Oc1ccccc1 +467085,Cn1nccc1C(=O)NCc1cccnc1Oc1ccccc1,309.1346,[M+H]+,15.0,val,Cn1nccc1C(=O)NCc1cccnc1Oc1ccccc1 +467086,Cn1nccc1C(=O)NCc1cccnc1Oc1ccccc1,309.1346,[M+H]+,20.0,val,Cn1nccc1C(=O)NCc1cccnc1Oc1ccccc1 +467087,Cn1nccc1C(=O)NCc1cccnc1Oc1ccccc1,309.1346,[M+H]+,60.0,val,Cn1nccc1C(=O)NCc1cccnc1Oc1ccccc1 +467088,Cn1nccc1C(=O)NCc1cccnc1Oc1ccccc1,309.1346,[M+H]+,20.0,val,Cn1nccc1C(=O)NCc1cccnc1Oc1ccccc1 +467089,O=C(c1cc(-c2ccccc2)on1)N1CC(Cn2ccnc2)C1,309.1346,[M+H]+,20.0,val,O=C(c1cc(-c2ccccc2)on1)N1CC(Cn2ccnc2)C1 +467090,O=C(c1cc(-c2ccccc2)on1)N1CC(Cn2ccnc2)C1,309.1346,[M+H]+,20.0,val,O=C(c1cc(-c2ccccc2)on1)N1CC(Cn2ccnc2)C1 +467091,O=C(c1cc(-c2ccccc2)on1)N1CC(Cn2ccnc2)C1,309.1346,[M+H]+,45.0,val,O=C(c1cc(-c2ccccc2)on1)N1CC(Cn2ccnc2)C1 +467092,O=C(c1cc(-c2ccccc2)on1)N1CC(Cn2ccnc2)C1,309.1346,[M+H]+,60.0,val,O=C(c1cc(-c2ccccc2)on1)N1CC(Cn2ccnc2)C1 +467093,O=C(c1cc(-c2ccccc2)on1)N1CC(Cn2ccnc2)C1,309.1346,[M+H]+,20.0,val,O=C(c1cc(-c2ccccc2)on1)N1CC(Cn2ccnc2)C1 +467094,O=C(c1cc(-c2ccccc2)on1)N1CC(Cn2ccnc2)C1,309.1346,[M+H]+,45.0,val,O=C(c1cc(-c2ccccc2)on1)N1CC(Cn2ccnc2)C1 +467095,O=C(c1cc(-c2ccccc2)on1)N1CC(Cn2ccnc2)C1,309.1346,[M+H]+,60.0,val,O=C(c1cc(-c2ccccc2)on1)N1CC(Cn2ccnc2)C1 +467096,O=C(c1cc(-c2ccccc2)on1)N1CC(Cn2ccnc2)C1,309.1346,[M+H]+,20.0,val,O=C(c1cc(-c2ccccc2)on1)N1CC(Cn2ccnc2)C1 +467097,NC(=O)Cn1c(CNC(=O)c2ccccc2)nc2ccccc21,309.1346,[M+H]+,20.0,val,NC(=O)Cn1c(CNC(=O)c2ccccc2)nc2ccccc21 +467098,NC(=O)Cn1c(CNC(=O)c2ccccc2)nc2ccccc21,309.1346,[M+H]+,20.0,val,NC(=O)Cn1c(CNC(=O)c2ccccc2)nc2ccccc21 +467099,NC(=O)Cn1c(CNC(=O)c2ccccc2)nc2ccccc21,309.1346,[M+H]+,45.0,val,NC(=O)Cn1c(CNC(=O)c2ccccc2)nc2ccccc21 +467100,NC(=O)Cn1c(CNC(=O)c2ccccc2)nc2ccccc21,309.1346,[M+H]+,60.0,val,NC(=O)Cn1c(CNC(=O)c2ccccc2)nc2ccccc21 +467101,NC(=O)Cn1c(CNC(=O)c2ccccc2)nc2ccccc21,309.1346,[M+H]+,20.0,val,NC(=O)Cn1c(CNC(=O)c2ccccc2)nc2ccccc21 +467102,NC(=O)Cn1c(CNC(=O)c2ccccc2)nc2ccccc21,309.1346,[M+H]+,45.0,val,NC(=O)Cn1c(CNC(=O)c2ccccc2)nc2ccccc21 +467103,NC(=O)Cn1c(CNC(=O)c2ccccc2)nc2ccccc21,309.1346,[M+H]+,60.0,val,NC(=O)Cn1c(CNC(=O)c2ccccc2)nc2ccccc21 +467104,NC(=O)Cn1c(CNC(=O)c2ccccc2)nc2ccccc21,309.1346,[M+H]+,20.0,val,NC(=O)Cn1c(CNC(=O)c2ccccc2)nc2ccccc21 +467105,Cc1cc2ncn(CCc3noc(-c4ccco4)n3)c2cc1C,309.1346,[M+H]+,20.0,val,Cc1cc2ncn(CCc3noc(-c4ccco4)n3)c2cc1C +467106,Cc1cc2ncn(CCc3noc(-c4ccco4)n3)c2cc1C,309.1346,[M+H]+,20.0,val,Cc1cc2ncn(CCc3noc(-c4ccco4)n3)c2cc1C +467107,Cc1cc2ncn(CCc3noc(-c4ccco4)n3)c2cc1C,309.1346,[M+H]+,45.0,val,Cc1cc2ncn(CCc3noc(-c4ccco4)n3)c2cc1C +467108,Cc1cc2ncn(CCc3noc(-c4ccco4)n3)c2cc1C,309.1346,[M+H]+,60.0,val,Cc1cc2ncn(CCc3noc(-c4ccco4)n3)c2cc1C +467109,Cc1cc2ncn(CCc3noc(-c4ccco4)n3)c2cc1C,309.1346,[M+H]+,20.0,val,Cc1cc2ncn(CCc3noc(-c4ccco4)n3)c2cc1C +467110,Cc1cc2ncn(CCc3noc(-c4ccco4)n3)c2cc1C,309.1346,[M+H]+,60.0,val,Cc1cc2ncn(CCc3noc(-c4ccco4)n3)c2cc1C +467111,Cc1cc2ncn(CCc3noc(-c4ccco4)n3)c2cc1C,309.1346,[M+H]+,45.0,val,Cc1cc2ncn(CCc3noc(-c4ccco4)n3)c2cc1C +467112,Cc1cc2ncn(CCc3noc(-c4ccco4)n3)c2cc1C,309.1346,[M+H]+,20.0,val,Cc1cc2ncn(CCc3noc(-c4ccco4)n3)c2cc1C +467113,COc1cc2ccccc2cc1C(=O)N1CC(n2nccn2)C1,309.1346,[M+H]+,20.0,val,COc1cc2ccccc2cc1C(=O)N1CC(n2nccn2)C1 +467114,COc1cc2ccccc2cc1C(=O)N1CC(n2nccn2)C1,309.1346,[M+H]+,20.0,val,COc1cc2ccccc2cc1C(=O)N1CC(n2nccn2)C1 +467115,COc1cc2ccccc2cc1C(=O)N1CC(n2nccn2)C1,309.1346,[M+H]+,30.0,val,COc1cc2ccccc2cc1C(=O)N1CC(n2nccn2)C1 +467116,COc1cc2ccccc2cc1C(=O)N1CC(n2nccn2)C1,309.1346,[M+H]+,60.0,val,COc1cc2ccccc2cc1C(=O)N1CC(n2nccn2)C1 +467117,COc1cc2ccccc2cc1C(=O)N1CC(n2nccn2)C1,309.1346,[M+H]+,15.0,val,COc1cc2ccccc2cc1C(=O)N1CC(n2nccn2)C1 +467118,COc1cc2ccccc2cc1C(=O)N1CC(n2nccn2)C1,309.1346,[M+H]+,20.0,val,COc1cc2ccccc2cc1C(=O)N1CC(n2nccn2)C1 +467119,COc1cc2ccccc2cc1C(=O)N1CC(n2nccn2)C1,309.1346,[M+H]+,60.0,val,COc1cc2ccccc2cc1C(=O)N1CC(n2nccn2)C1 +467120,COc1cc2ccccc2cc1C(=O)N1CC(n2nccn2)C1,309.1346,[M+H]+,20.0,val,COc1cc2ccccc2cc1C(=O)N1CC(n2nccn2)C1 +467121,CC(=O)Nc1cc(NC(C)=O)cc(-c2nc3ccccc3[nH]2)c1,309.1346,[M+H]+,20.0,val,CC(=O)Nc1cc(NC(C)=O)cc(-c2nc3ccccc3[nH]2)c1 +467122,CC(=O)Nc1cc(NC(C)=O)cc(-c2nc3ccccc3[nH]2)c1,309.1346,[M+H]+,20.0,val,CC(=O)Nc1cc(NC(C)=O)cc(-c2nc3ccccc3[nH]2)c1 +467123,CC(=O)Nc1cc(NC(C)=O)cc(-c2nc3ccccc3[nH]2)c1,309.1346,[M+H]+,60.0,val,CC(=O)Nc1cc(NC(C)=O)cc(-c2nc3ccccc3[nH]2)c1 +467124,CC(=O)Nc1cc(NC(C)=O)cc(-c2nc3ccccc3[nH]2)c1,309.1346,[M+H]+,20.0,val,CC(=O)Nc1cc(NC(C)=O)cc(-c2nc3ccccc3[nH]2)c1 +467125,CC(=O)Nc1cc(NC(C)=O)cc(-c2nc3ccccc3[nH]2)c1,309.1346,[M+H]+,60.0,val,CC(=O)Nc1cc(NC(C)=O)cc(-c2nc3ccccc3[nH]2)c1 +467126,CC(=O)Nc1cc(NC(C)=O)cc(-c2nc3ccccc3[nH]2)c1,309.1346,[M+H]+,20.0,val,CC(=O)Nc1cc(NC(C)=O)cc(-c2nc3ccccc3[nH]2)c1 +467127,O=c1ccc(-c2ccncc2)nn1CC1CN(c2ncccn2)C1,321.14583,[M+H]+,20.0,val,O=c1ccc(-c2ccncc2)nn1CC1CN(c2ncccn2)C1 +467128,O=c1ccc(-c2ccncc2)nn1CC1CN(c2ncccn2)C1,321.14583,[M+H]+,20.0,val,O=c1ccc(-c2ccncc2)nn1CC1CN(c2ncccn2)C1 +467129,O=c1ccc(-c2ccncc2)nn1CC1CN(c2ncccn2)C1,321.14583,[M+H]+,45.0,val,O=c1ccc(-c2ccncc2)nn1CC1CN(c2ncccn2)C1 +467130,O=c1ccc(-c2ccncc2)nn1CC1CN(c2ncccn2)C1,321.14583,[M+H]+,60.0,val,O=c1ccc(-c2ccncc2)nn1CC1CN(c2ncccn2)C1 +467131,O=c1ccc(-c2ccncc2)nn1CC1CN(c2ncccn2)C1,321.14583,[M+H]+,20.0,val,O=c1ccc(-c2ccncc2)nn1CC1CN(c2ncccn2)C1 +467132,O=c1ccc(-c2ccncc2)nn1CC1CN(c2ncccn2)C1,321.14583,[M+H]+,20.0,val,O=c1ccc(-c2ccncc2)nn1CC1CN(c2ncccn2)C1 +467133,O=c1ccc(-c2ccncc2)nn1CC1CN(c2ncccn2)C1,321.14583,[M+H]+,60.0,val,O=c1ccc(-c2ccncc2)nn1CC1CN(c2ncccn2)C1 +467134,O=c1ccc(-c2ccncc2)nn1CC1CN(c2ncccn2)C1,321.14583,[M+H]+,45.0,val,O=c1ccc(-c2ccncc2)nn1CC1CN(c2ncccn2)C1 +467135,O=C(NC1CN(c2ccccn2)C1)c1cnn(-c2ccccc2)n1,321.14583,[M+H]+,20.0,val,O=C(NC1CN(c2ccccn2)C1)c1cnn(-c2ccccc2)n1 +467136,O=C(NC1CN(c2ccccn2)C1)c1cnn(-c2ccccc2)n1,321.14583,[M+H]+,20.0,val,O=C(NC1CN(c2ccccn2)C1)c1cnn(-c2ccccc2)n1 +467137,O=C(NC1CN(c2ccccn2)C1)c1cnn(-c2ccccc2)n1,321.14583,[M+H]+,60.0,val,O=C(NC1CN(c2ccccn2)C1)c1cnn(-c2ccccc2)n1 +467138,O=C(NC1CN(c2ccccn2)C1)c1cnn(-c2ccccc2)n1,321.14583,[M+H]+,15.0,val,O=C(NC1CN(c2ccccn2)C1)c1cnn(-c2ccccc2)n1 +467139,O=C(NC1CN(c2ccccn2)C1)c1cnn(-c2ccccc2)n1,321.14583,[M+H]+,20.0,val,O=C(NC1CN(c2ccccn2)C1)c1cnn(-c2ccccc2)n1 +467140,c1ccc2oc(C3CCCN(c4ccc5nncn5n4)C3)nc2c1,321.14583,[M+H]+,20.0,val,c1ccc2oc(C3CCCN(c4ccc5nncn5n4)C3)nc2c1 +467141,c1ccc2oc(C3CCCN(c4ccc5nncn5n4)C3)nc2c1,321.14583,[M+H]+,20.0,val,c1ccc2oc(C3CCCN(c4ccc5nncn5n4)C3)nc2c1 +467142,c1ccc2oc(C3CCCN(c4ccc5nncn5n4)C3)nc2c1,321.14583,[M+H]+,60.0,val,c1ccc2oc(C3CCCN(c4ccc5nncn5n4)C3)nc2c1 +467143,c1ccc2oc(C3CCCN(c4ccc5nncn5n4)C3)nc2c1,321.14583,[M+H]+,20.0,val,c1ccc2oc(C3CCCN(c4ccc5nncn5n4)C3)nc2c1 +467144,c1ccc2oc(C3CCCN(c4ccc5nncn5n4)C3)nc2c1,321.14583,[M+H]+,60.0,val,c1ccc2oc(C3CCCN(c4ccc5nncn5n4)C3)nc2c1 +467145,c1ccc2oc(C3CCCN(c4ccc5nncn5n4)C3)nc2c1,321.14583,[M+H]+,20.0,val,c1ccc2oc(C3CCCN(c4ccc5nncn5n4)C3)nc2c1 +467146,COc1cc(O)c(C(=O)/C=C/c2ccc(O)cc2)c(OC)c1,299.0925,[M-H]-,20.0,val,COc1cc(O)c(C(=O)/C=C/c2ccc(O)cc2)c(OC)c1 +467147,COc1cc(O)c(C(=O)/C=C/c2ccc(O)cc2)c(OC)c1,299.0925,[M-H]-,20.0,val,COc1cc(O)c(C(=O)/C=C/c2ccc(O)cc2)c(OC)c1 +467148,COc1cc(O)c(C(=O)/C=C/c2ccc(O)cc2)c(OC)c1,299.0925,[M-H]-,60.0,val,COc1cc(O)c(C(=O)/C=C/c2ccc(O)cc2)c(OC)c1 +467149,COc1cc(O)c(C(=O)/C=C/c2ccc(O)cc2)c(OC)c1,299.0925,[M-H]-,30.0,val,COc1cc(O)c(C(=O)/C=C/c2ccc(O)cc2)c(OC)c1 +467150,COc1cc(O)c(C(=O)/C=C/c2ccc(O)cc2)c(OC)c1,299.0925,[M-H]-,20.0,val,COc1cc(O)c(C(=O)/C=C/c2ccc(O)cc2)c(OC)c1 +467151,COc1cc(O)c(C(=O)/C=C/c2ccc(O)cc2)c(OC)c1,299.0925,[M-H]-,60.0,val,COc1cc(O)c(C(=O)/C=C/c2ccc(O)cc2)c(OC)c1 +467152,COc1cc(O)c(C(=O)/C=C/c2ccc(O)cc2)c(OC)c1,299.0925,[M-H]-,30.0,val,COc1cc(O)c(C(=O)/C=C/c2ccc(O)cc2)c(OC)c1 +467153,COc1cc(O)c(C(=O)/C=C/c2ccc(O)cc2)c(OC)c1,299.0925,[M-H]-,20.0,val,COc1cc(O)c(C(=O)/C=C/c2ccc(O)cc2)c(OC)c1 +467154,Cc1c(O)c(C)c2OC(c3ccc(O)cc3)CC(=O)c2c1O,299.0925,[M-H]-,20.0,val,Cc1c(O)c(C)c2c(c1O)C(=O)CC(c1ccc(O)cc1)O2 +467155,Cc1c(O)c(C)c2OC(c3ccc(O)cc3)CC(=O)c2c1O,299.0925,[M-H]-,20.0,val,Cc1c(O)c(C)c2c(c1O)C(=O)CC(c1ccc(O)cc1)O2 +467156,Cc1c(O)c(C)c2OC(c3ccc(O)cc3)CC(=O)c2c1O,299.0925,[M-H]-,60.0,val,Cc1c(O)c(C)c2c(c1O)C(=O)CC(c1ccc(O)cc1)O2 +467157,Cc1c(O)c(C)c2OC(c3ccc(O)cc3)CC(=O)c2c1O,299.0925,[M-H]-,30.0,val,Cc1c(O)c(C)c2c(c1O)C(=O)CC(c1ccc(O)cc1)O2 +467158,Cc1c(O)c(C)c2OC(c3ccc(O)cc3)CC(=O)c2c1O,299.0925,[M-H]-,20.0,val,Cc1c(O)c(C)c2c(c1O)C(=O)CC(c1ccc(O)cc1)O2 +467159,COc1cc(O)c(C(=O)/C=C/c2ccc(O)cc2)c(OC)c1,301.10705,[M+H]+,20.0,val,COc1cc(O)c(C(=O)/C=C/c2ccc(O)cc2)c(OC)c1 +467160,COc1cc(O)c(C(=O)/C=C/c2ccc(O)cc2)c(OC)c1,301.10705,[M+H]+,20.0,val,COc1cc(O)c(C(=O)/C=C/c2ccc(O)cc2)c(OC)c1 +467161,COc1cc(O)c(C(=O)/C=C/c2ccc(O)cc2)c(OC)c1,301.10705,[M+H]+,60.0,val,COc1cc(O)c(C(=O)/C=C/c2ccc(O)cc2)c(OC)c1 +467162,COc1cc(O)c(C(=O)/C=C/c2ccc(O)cc2)c(OC)c1,301.10705,[M+H]+,30.0,val,COc1cc(O)c(C(=O)/C=C/c2ccc(O)cc2)c(OC)c1 +467163,COc1cc(O)c(C(=O)/C=C/c2ccc(O)cc2)c(OC)c1,301.10705,[M+H]+,20.0,val,COc1cc(O)c(C(=O)/C=C/c2ccc(O)cc2)c(OC)c1 +467164,COc1cc(O)c(C(=O)/C=C/c2ccc(O)cc2)c(OC)c1,301.10705,[M+H]+,60.0,val,COc1cc(O)c(C(=O)/C=C/c2ccc(O)cc2)c(OC)c1 +467165,COc1cc(O)c(C(=O)/C=C/c2ccc(O)cc2)c(OC)c1,301.10705,[M+H]+,30.0,val,COc1cc(O)c(C(=O)/C=C/c2ccc(O)cc2)c(OC)c1 +467166,COc1cc(O)c(C(=O)/C=C/c2ccc(O)cc2)c(OC)c1,301.10705,[M+H]+,20.0,val,COc1cc(O)c(C(=O)/C=C/c2ccc(O)cc2)c(OC)c1 +467167,COc1cccc(C(O)C2OC(=O)c3ccccc32)c1OC,283.09649,[M+H-H2O]+,20.0,val,COc1cccc(C(O)C2OC(=O)c3ccccc32)c1OC +467168,COc1cccc(C(O)C2OC(=O)c3ccccc32)c1OC,283.09649,[M+H-H2O]+,20.0,val,COc1cccc(C(O)C2OC(=O)c3ccccc32)c1OC +467169,COc1cccc(C(O)C2OC(=O)c3ccccc32)c1OC,283.09649,[M+H-H2O]+,60.0,val,COc1cccc(C(O)C2OC(=O)c3ccccc32)c1OC +467170,COc1cccc(C(O)C2OC(=O)c3ccccc32)c1OC,283.09649,[M+H-H2O]+,30.0,val,COc1cccc(C(O)C2OC(=O)c3ccccc32)c1OC +467171,COc1cccc(C(O)C2OC(=O)c3ccccc32)c1OC,283.09649,[M+H-H2O]+,20.0,val,COc1cccc(C(O)C2OC(=O)c3ccccc32)c1OC +467172,COc1c(C(=O)/C=C/c2ccccc2)c(OC)c(O)c(O)c1,299.0925,[M-H]-,30.0,val,COc1cc(O)c(O)c(OC)c1C(=O)/C=C/c1ccccc1 +467173,COc1c(C(=O)/C=C/c2ccccc2)c(OC)c(O)c(O)c1,299.0925,[M-H]-,30.0,val,COc1cc(O)c(O)c(OC)c1C(=O)/C=C/c1ccccc1 +467174,COc1c(C(=O)/C=C/c2ccccc2)c(OC)c(O)c(O)c1,299.0925,[M-H]-,20.0,val,COc1cc(O)c(O)c(OC)c1C(=O)/C=C/c1ccccc1 +467175,COc1c(C(=O)/C=C/c2ccccc2)c(OC)c(O)c(O)c1,299.0925,[M-H]-,60.0,val,COc1cc(O)c(O)c(OC)c1C(=O)/C=C/c1ccccc1 +467176,COc1c(C(=O)/C=C/c2ccccc2)c(OC)c(O)c(O)c1,299.0925,[M-H]-,30.0,val,COc1cc(O)c(O)c(OC)c1C(=O)/C=C/c1ccccc1 +467177,Cc1cc(O)c(C)c2c1Oc1c(C(=O)O2)c(C)cc(O)c1C,299.0925,[M-H]-,20.0,val,Cc1cc(O)c(C)c2c1Oc1c(C)c(O)cc(C)c1C(=O)O2 +467178,Cc1cc(O)c(C)c2c1Oc1c(C(=O)O2)c(C)cc(O)c1C,299.0925,[M-H]-,20.0,val,Cc1cc(O)c(C)c2c1Oc1c(C)c(O)cc(C)c1C(=O)O2 +467179,Cc1cc(O)c(C)c2c1Oc1c(C(=O)O2)c(C)cc(O)c1C,299.0925,[M-H]-,60.0,val,Cc1cc(O)c(C)c2c1Oc1c(C)c(O)cc(C)c1C(=O)O2 +467180,Cc1cc(O)c(C)c2c1Oc1c(C(=O)O2)c(C)cc(O)c1C,299.0925,[M-H]-,30.0,val,Cc1cc(O)c(C)c2c1Oc1c(C)c(O)cc(C)c1C(=O)O2 +467181,Cc1cc(O)c(C)c2c1Oc1c(C(=O)O2)c(C)cc(O)c1C,299.0925,[M-H]-,20.0,val,Cc1cc(O)c(C)c2c1Oc1c(C)c(O)cc(C)c1C(=O)O2 +467182,COc1c(C(=O)/C=C/c2ccccc2)c(OC)c(O)c(O)c1,301.10705,[M+H]+,20.0,val,COc1cc(O)c(O)c(OC)c1C(=O)/C=C/c1ccccc1 +467183,COc1c(C(=O)/C=C/c2ccccc2)c(OC)c(O)c(O)c1,301.10705,[M+H]+,20.0,val,COc1cc(O)c(O)c(OC)c1C(=O)/C=C/c1ccccc1 +467184,COc1c(C(=O)/C=C/c2ccccc2)c(OC)c(O)c(O)c1,301.10705,[M+H]+,60.0,val,COc1cc(O)c(O)c(OC)c1C(=O)/C=C/c1ccccc1 +467185,COc1c(C(=O)/C=C/c2ccccc2)c(OC)c(O)c(O)c1,301.10705,[M+H]+,30.0,val,COc1cc(O)c(O)c(OC)c1C(=O)/C=C/c1ccccc1 +467186,COc1c(C(=O)/C=C/c2ccccc2)c(OC)c(O)c(O)c1,301.10705,[M+H]+,20.0,val,COc1cc(O)c(O)c(OC)c1C(=O)/C=C/c1ccccc1 +467187,COc1cc2c3oc(C)cc(=O)c3c(OC)cc2c(OC)c1,301.10705,[M+H]+,20.0,val,COc1cc(OC)c2cc(OC)c3c(=O)cc(C)oc3c2c1 +467188,COc1cc2c3oc(C)cc(=O)c3c(OC)cc2c(OC)c1,301.10705,[M+H]+,20.0,val,COc1cc(OC)c2cc(OC)c3c(=O)cc(C)oc3c2c1 +467189,COc1cc2c3oc(C)cc(=O)c3c(OC)cc2c(OC)c1,301.10705,[M+H]+,60.0,val,COc1cc(OC)c2cc(OC)c3c(=O)cc(C)oc3c2c1 +467190,COc1cc2c3oc(C)cc(=O)c3c(OC)cc2c(OC)c1,301.10705,[M+H]+,20.0,val,COc1cc(OC)c2cc(OC)c3c(=O)cc(C)oc3c2c1 +467191,COc1cc2c3oc(C)cc(=O)c3c(OC)cc2c(OC)c1,301.10705,[M+H]+,45.0,val,COc1cc(OC)c2cc(OC)c3c(=O)cc(C)oc3c2c1 +467192,COc1cc2c3oc(C)cc(=O)c3c(OC)cc2c(OC)c1,301.10705,[M+H]+,60.0,val,COc1cc(OC)c2cc(OC)c3c(=O)cc(C)oc3c2c1 +467193,COc1cc2c3oc(C)cc(=O)c3c(OC)cc2c(OC)c1,301.10705,[M+H]+,20.0,val,COc1cc(OC)c2cc(OC)c3c(=O)cc(C)oc3c2c1 +467194,COc1cc2c3oc(C)cc(=O)c3c(OC)cc2c(OC)c1,301.10705,[M+H]+,45.0,val,COc1cc(OC)c2cc(OC)c3c(=O)cc(C)oc3c2c1 +467195,COc1c2ccoc2c(OCC=C(C)C)c2c1ccc(=O)o2,301.10705,[M+H]+,20.0,val,COc1c2ccoc2c(OCC=C(C)C)c2oc(=O)ccc12 +467196,COc1c2ccoc2c(OCC=C(C)C)c2c1ccc(=O)o2,301.10705,[M+H]+,20.0,val,COc1c2ccoc2c(OCC=C(C)C)c2oc(=O)ccc12 +467197,COc1c2ccoc2c(OCC=C(C)C)c2c1ccc(=O)o2,301.10705,[M+H]+,60.0,val,COc1c2ccoc2c(OCC=C(C)C)c2oc(=O)ccc12 +467198,COc1c2ccoc2c(OCC=C(C)C)c2c1ccc(=O)o2,301.10705,[M+H]+,15.0,val,COc1c2ccoc2c(OCC=C(C)C)c2oc(=O)ccc12 +467199,COc1c2ccoc2c(OCC=C(C)C)c2c1ccc(=O)o2,301.10705,[M+H]+,20.0,val,COc1c2ccoc2c(OCC=C(C)C)c2oc(=O)ccc12 +467200,COc1c2ccoc2c(OCC=C(C)C)c2c1ccc(=O)o2,318.1336,[M+NH4]+,20.0,val,COc1c2ccoc2c(OCC=C(C)C)c2oc(=O)ccc12 +467201,COc1c2ccoc2c(OCC=C(C)C)c2c1ccc(=O)o2,318.1336,[M+NH4]+,20.0,val,COc1c2ccoc2c(OCC=C(C)C)c2oc(=O)ccc12 +467202,COc1c2ccoc2c(OCC=C(C)C)c2c1ccc(=O)o2,318.1336,[M+NH4]+,60.0,val,COc1c2ccoc2c(OCC=C(C)C)c2oc(=O)ccc12 +467203,COc1c2ccoc2c(OCC=C(C)C)c2c1ccc(=O)o2,318.1336,[M+NH4]+,15.0,val,COc1c2ccoc2c(OCC=C(C)C)c2oc(=O)ccc12 +467204,COc1c2ccoc2c(OCC=C(C)C)c2c1ccc(=O)o2,318.1336,[M+NH4]+,20.0,val,COc1c2ccoc2c(OCC=C(C)C)c2oc(=O)ccc12 +467205,COc1cccc(C(O)C2OC(=O)c3ccccc32)c1OC,283.09649,[M+H-H2O]+,20.0,val,COc1cccc(C(O)C2OC(=O)c3ccccc32)c1OC +467206,COc1cccc(C(O)C2OC(=O)c3ccccc32)c1OC,283.09649,[M+H-H2O]+,20.0,val,COc1cccc(C(O)C2OC(=O)c3ccccc32)c1OC +467207,COc1cccc(C(O)C2OC(=O)c3ccccc32)c1OC,283.09649,[M+H-H2O]+,60.0,val,COc1cccc(C(O)C2OC(=O)c3ccccc32)c1OC +467208,COc1cccc(C(O)C2OC(=O)c3ccccc32)c1OC,283.09649,[M+H-H2O]+,30.0,val,COc1cccc(C(O)C2OC(=O)c3ccccc32)c1OC +467209,COc1cccc(C(O)C2OC(=O)c3ccccc32)c1OC,283.09649,[M+H-H2O]+,20.0,val,COc1cccc(C(O)C2OC(=O)c3ccccc32)c1OC +467210,O=C(COC(=O)C1C2CC3OC(=O)C1C3C2)c1ccccc1,301.10705,[M+H]+,20.0,val,O=C(COC(=O)C1C2CC3OC(=O)C1C3C2)c1ccccc1 +467211,O=C(COC(=O)C1C2CC3OC(=O)C1C3C2)c1ccccc1,301.10705,[M+H]+,20.0,val,O=C(COC(=O)C1C2CC3OC(=O)C1C3C2)c1ccccc1 +467212,O=C(COC(=O)C1C2CC3OC(=O)C1C3C2)c1ccccc1,301.10705,[M+H]+,60.0,val,O=C(COC(=O)C1C2CC3OC(=O)C1C3C2)c1ccccc1 +467213,O=C(COC(=O)C1C2CC3OC(=O)C1C3C2)c1ccccc1,301.10705,[M+H]+,30.0,val,O=C(COC(=O)C1C2CC3OC(=O)C1C3C2)c1ccccc1 +467214,O=C(COC(=O)C1C2CC3OC(=O)C1C3C2)c1ccccc1,301.10705,[M+H]+,20.0,val,O=C(COC(=O)C1C2CC3OC(=O)C1C3C2)c1ccccc1 +467215,O=C(COC(=O)C1C2CC3OC(=O)C1C3C2)c1ccccc1,301.10705,[M+H]+,60.0,val,O=C(COC(=O)C1C2CC3OC(=O)C1C3C2)c1ccccc1 +467216,O=C(COC(=O)C1C2CC3OC(=O)C1C3C2)c1ccccc1,301.10705,[M+H]+,30.0,val,O=C(COC(=O)C1C2CC3OC(=O)C1C3C2)c1ccccc1 +467217,O=C(COC(=O)C1C2CC3OC(=O)C1C3C2)c1ccccc1,301.10705,[M+H]+,20.0,val,O=C(COC(=O)C1C2CC3OC(=O)C1C3C2)c1ccccc1 +467218,Cc1c(O)c(C)c2c(c1O)C(=O)CC(c1ccc(O)cc1)O2,299.0925,[M-H]-,20.0,val,Cc1c(O)c(C)c2c(c1O)C(=O)CC(c1ccc(O)cc1)O2 +467219,Cc1c(O)c(C)c2c(c1O)C(=O)CC(c1ccc(O)cc1)O2,299.0925,[M-H]-,20.0,val,Cc1c(O)c(C)c2c(c1O)C(=O)CC(c1ccc(O)cc1)O2 +467220,Cc1c(O)c(C)c2c(c1O)C(=O)CC(c1ccc(O)cc1)O2,299.0925,[M-H]-,45.0,val,Cc1c(O)c(C)c2c(c1O)C(=O)CC(c1ccc(O)cc1)O2 +467221,Cc1c(O)c(C)c2c(c1O)C(=O)CC(c1ccc(O)cc1)O2,299.0925,[M-H]-,60.0,val,Cc1c(O)c(C)c2c(c1O)C(=O)CC(c1ccc(O)cc1)O2 +467222,Cc1c(O)c(C)c2c(c1O)C(=O)CC(c1ccc(O)cc1)O2,299.0925,[M-H]-,20.0,val,Cc1c(O)c(C)c2c(c1O)C(=O)CC(c1ccc(O)cc1)O2 +467223,Cc1c(O)c(C)c2c(c1O)C(=O)CC(c1ccc(O)cc1)O2,299.0925,[M-H]-,45.0,val,Cc1c(O)c(C)c2c(c1O)C(=O)CC(c1ccc(O)cc1)O2 +467224,Cc1c(O)c(C)c2c(c1O)C(=O)CC(c1ccc(O)cc1)O2,299.0925,[M-H]-,60.0,val,Cc1c(O)c(C)c2c(c1O)C(=O)CC(c1ccc(O)cc1)O2 +467225,Cc1c(O)c(C)c2c(c1O)C(=O)CC(c1ccc(O)cc1)O2,299.0925,[M-H]-,20.0,val,Cc1c(O)c(C)c2c(c1O)C(=O)CC(c1ccc(O)cc1)O2 +467226,COc1c2occc2c(OCC=C(C)C)c2ccc(=O)oc12,301.10705,[M+H]+,20.0,val,COc1c2occc2c(OCC=C(C)C)c2ccc(=O)oc12 +467227,COc1c2occc2c(OCC=C(C)C)c2ccc(=O)oc12,301.10705,[M+H]+,20.0,val,COc1c2occc2c(OCC=C(C)C)c2ccc(=O)oc12 +467228,COc1c2occc2c(OCC=C(C)C)c2ccc(=O)oc12,301.10705,[M+H]+,60.0,val,COc1c2occc2c(OCC=C(C)C)c2ccc(=O)oc12 +467229,COc1c2occc2c(OCC=C(C)C)c2ccc(=O)oc12,301.10705,[M+H]+,15.0,val,COc1c2occc2c(OCC=C(C)C)c2ccc(=O)oc12 +467230,COc1c2occc2c(OCC=C(C)C)c2ccc(=O)oc12,301.10705,[M+H]+,20.0,val,COc1c2occc2c(OCC=C(C)C)c2ccc(=O)oc12 +467231,COc1ccc2c(c1OC)OC1c3ccc(O)cc3OCC21,301.10705,[M+H]+,20.0,val,COc1ccc2c(c1OC)OC1c3ccc(O)cc3OCC21 +467232,COc1ccc2c(c1OC)OC1c3ccc(O)cc3OCC21,301.10705,[M+H]+,20.0,val,COc1ccc2c(c1OC)OC1c3ccc(O)cc3OCC21 +467233,COc1ccc2c(c1OC)OC1c3ccc(O)cc3OCC21,301.10705,[M+H]+,60.0,val,COc1ccc2c(c1OC)OC1c3ccc(O)cc3OCC21 +467234,COc1ccc2c(c1OC)OC1c3ccc(O)cc3OCC21,301.10705,[M+H]+,30.0,val,COc1ccc2c(c1OC)OC1c3ccc(O)cc3OCC21 +467235,COc1ccc2c(c1OC)OC1c3ccc(O)cc3OCC21,301.10705,[M+H]+,20.0,val,COc1ccc2c(c1OC)OC1c3ccc(O)cc3OCC21 +467236,COc1ccc([C@@H]2CC(=O)c3c(O)cc(OC)cc3O2)cc1,301.10705,[M+H]+,20.0,val,COc1ccc([C@@H]2CC(=O)c3c(O)cc(OC)cc3O2)cc1 +467237,COc1ccc([C@@H]2CC(=O)c3c(O)cc(OC)cc3O2)cc1,301.10705,[M+H]+,20.0,val,COc1ccc([C@@H]2CC(=O)c3c(O)cc(OC)cc3O2)cc1 +467238,COc1ccc([C@@H]2CC(=O)c3c(O)cc(OC)cc3O2)cc1,301.10705,[M+H]+,60.0,val,COc1ccc([C@@H]2CC(=O)c3c(O)cc(OC)cc3O2)cc1 +467239,COc1ccc([C@@H]2CC(=O)c3c(O)cc(OC)cc3O2)cc1,301.10705,[M+H]+,30.0,val,COc1ccc([C@@H]2CC(=O)c3c(O)cc(OC)cc3O2)cc1 +467240,COc1ccc([C@@H]2CC(=O)c3c(O)cc(OC)cc3O2)cc1,301.10705,[M+H]+,20.0,val,COc1ccc([C@@H]2CC(=O)c3c(O)cc(OC)cc3O2)cc1 +467241,COc1c2ccoc2c(OC[C@H]2OC2(C)C)c2c1ccc(=O)o2,317.10196,[M+H]+,20.0,val,COc1c2ccoc2c(OC[C@H]2OC2(C)C)c2oc(=O)ccc12 +467242,COc1c2ccoc2c(OC[C@H]2OC2(C)C)c2c1ccc(=O)o2,317.10196,[M+H]+,20.0,val,COc1c2ccoc2c(OC[C@H]2OC2(C)C)c2oc(=O)ccc12 +467243,COc1c2ccoc2c(OC[C@H]2OC2(C)C)c2c1ccc(=O)o2,317.10196,[M+H]+,60.0,val,COc1c2ccoc2c(OC[C@H]2OC2(C)C)c2oc(=O)ccc12 +467244,COc1c2ccoc2c(OC[C@H]2OC2(C)C)c2c1ccc(=O)o2,317.10196,[M+H]+,15.0,val,COc1c2ccoc2c(OC[C@H]2OC2(C)C)c2oc(=O)ccc12 +467245,COc1c2ccoc2c(OC[C@H]2OC2(C)C)c2c1ccc(=O)o2,317.10196,[M+H]+,20.0,val,COc1c2ccoc2c(OC[C@H]2OC2(C)C)c2oc(=O)ccc12 +467246,COc1c2ccoc2c(OC[C@H]2OC2(C)C)c2c1ccc(=O)o2,334.12851,[M+NH4]+,20.0,val,COc1c2ccoc2c(OC[C@H]2OC2(C)C)c2oc(=O)ccc12 +467247,COc1c2ccoc2c(OC[C@H]2OC2(C)C)c2c1ccc(=O)o2,334.12851,[M+NH4]+,20.0,val,COc1c2ccoc2c(OC[C@H]2OC2(C)C)c2oc(=O)ccc12 +467248,COc1c2ccoc2c(OC[C@H]2OC2(C)C)c2c1ccc(=O)o2,334.12851,[M+NH4]+,60.0,val,COc1c2ccoc2c(OC[C@H]2OC2(C)C)c2oc(=O)ccc12 +467249,COc1c2ccoc2c(OC[C@H]2OC2(C)C)c2c1ccc(=O)o2,334.12851,[M+NH4]+,15.0,val,COc1c2ccoc2c(OC[C@H]2OC2(C)C)c2oc(=O)ccc12 +467250,COc1c2ccoc2c(OC[C@H]2OC2(C)C)c2c1ccc(=O)o2,334.12851,[M+NH4]+,20.0,val,COc1c2ccoc2c(OC[C@H]2OC2(C)C)c2oc(=O)ccc12 +467251,C=C(C)C(O)COc1c2ccoc2c(OC)c2c1ccc(=O)o2,299.0914,[M+H-H2O]+,20.0,val,C=C(C)C(O)COc1c2ccoc2c(OC)c2oc(=O)ccc12 +467252,C=C(C)C(O)COc1c2ccoc2c(OC)c2c1ccc(=O)o2,299.0914,[M+H-H2O]+,20.0,val,C=C(C)C(O)COc1c2ccoc2c(OC)c2oc(=O)ccc12 +467253,C=C(C)C(O)COc1c2ccoc2c(OC)c2c1ccc(=O)o2,299.0914,[M+H-H2O]+,60.0,val,C=C(C)C(O)COc1c2ccoc2c(OC)c2oc(=O)ccc12 +467254,C=C(C)C(O)COc1c2ccoc2c(OC)c2c1ccc(=O)o2,299.0914,[M+H-H2O]+,30.0,val,C=C(C)C(O)COc1c2ccoc2c(OC)c2oc(=O)ccc12 +467255,C=C(C)C(O)COc1c2ccoc2c(OC)c2c1ccc(=O)o2,299.0914,[M+H-H2O]+,20.0,val,C=C(C)C(O)COc1c2ccoc2c(OC)c2oc(=O)ccc12 +467256,C=C(C)C(O)COc1c2ccoc2c(OC)c2c1ccc(=O)o2,317.10196,[M+H]+,20.0,val,C=C(C)C(O)COc1c2ccoc2c(OC)c2oc(=O)ccc12 +467257,C=C(C)C(O)COc1c2ccoc2c(OC)c2c1ccc(=O)o2,317.10196,[M+H]+,20.0,val,C=C(C)C(O)COc1c2ccoc2c(OC)c2oc(=O)ccc12 +467258,C=C(C)C(O)COc1c2ccoc2c(OC)c2c1ccc(=O)o2,317.10196,[M+H]+,60.0,val,C=C(C)C(O)COc1c2ccoc2c(OC)c2oc(=O)ccc12 +467259,C=C(C)C(O)COc1c2ccoc2c(OC)c2c1ccc(=O)o2,317.10196,[M+H]+,15.0,val,C=C(C)C(O)COc1c2ccoc2c(OC)c2oc(=O)ccc12 +467260,C=C(C)C(O)COc1c2ccoc2c(OC)c2c1ccc(=O)o2,317.10196,[M+H]+,20.0,val,C=C(C)C(O)COc1c2ccoc2c(OC)c2oc(=O)ccc12 +467261,C=C(C)C(O)COc1c2ccoc2c(OC)c2c1ccc(=O)o2,334.12851,[M+NH4]+,20.0,val,C=C(C)C(O)COc1c2ccoc2c(OC)c2oc(=O)ccc12 +467262,C=C(C)C(O)COc1c2ccoc2c(OC)c2c1ccc(=O)o2,334.12851,[M+NH4]+,20.0,val,C=C(C)C(O)COc1c2ccoc2c(OC)c2oc(=O)ccc12 +467263,C=C(C)C(O)COc1c2ccoc2c(OC)c2c1ccc(=O)o2,334.12851,[M+NH4]+,60.0,val,C=C(C)C(O)COc1c2ccoc2c(OC)c2oc(=O)ccc12 +467264,C=C(C)C(O)COc1c2ccoc2c(OC)c2c1ccc(=O)o2,334.12851,[M+NH4]+,15.0,val,C=C(C)C(O)COc1c2ccoc2c(OC)c2oc(=O)ccc12 +467265,C=C(C)C(O)COc1c2ccoc2c(OC)c2c1ccc(=O)o2,334.12851,[M+NH4]+,20.0,val,C=C(C)C(O)COc1c2ccoc2c(OC)c2oc(=O)ccc12 +467266,C=C(C)C(O)COc1c2ccoc2c(OC)c2c1ccc(=O)o2,339.08391,[M+Na]+,20.0,val,C=C(C)C(O)COc1c2ccoc2c(OC)c2oc(=O)ccc12 +467267,C=C(C)C(O)COc1c2ccoc2c(OC)c2c1ccc(=O)o2,339.08391,[M+Na]+,20.0,val,C=C(C)C(O)COc1c2ccoc2c(OC)c2oc(=O)ccc12 +467268,C=C(C)C(O)COc1c2ccoc2c(OC)c2c1ccc(=O)o2,339.08391,[M+Na]+,30.0,val,C=C(C)C(O)COc1c2ccoc2c(OC)c2oc(=O)ccc12 +467269,C=C(C)C(O)COc1c2ccoc2c(OC)c2c1ccc(=O)o2,339.08391,[M+Na]+,20.0,val,C=C(C)C(O)COc1c2ccoc2c(OC)c2oc(=O)ccc12 +467270,COc1ccc(C(=O)COc2ccc3c(c2)OCO3)cc1OC,317.10196,[M+H]+,20.0,val,COc1ccc(C(=O)COc2ccc3c(c2)OCO3)cc1OC +467271,COc1ccc(C(=O)COc2ccc3c(c2)OCO3)cc1OC,317.10196,[M+H]+,20.0,val,COc1ccc(C(=O)COc2ccc3c(c2)OCO3)cc1OC +467272,COc1ccc(C(=O)COc2ccc3c(c2)OCO3)cc1OC,317.10196,[M+H]+,60.0,val,COc1ccc(C(=O)COc2ccc3c(c2)OCO3)cc1OC +467273,COc1ccc(C(=O)COc2ccc3c(c2)OCO3)cc1OC,317.10196,[M+H]+,30.0,val,COc1ccc(C(=O)COc2ccc3c(c2)OCO3)cc1OC +467274,COc1ccc(C(=O)COc2ccc3c(c2)OCO3)cc1OC,317.10196,[M+H]+,20.0,val,COc1ccc(C(=O)COc2ccc3c(c2)OCO3)cc1OC +467275,COc1cc(O)c2c(c1)OC(c1ccc(OC)c(O)c1)CC2=O,315.08741,[M-H]-,20.0,val,COc1cc(O)c2c(c1)OC(c1ccc(OC)c(O)c1)CC2=O +467276,COc1cc(O)c2c(c1)OC(c1ccc(OC)c(O)c1)CC2=O,315.08741,[M-H]-,45.0,val,COc1cc(O)c2c(c1)OC(c1ccc(OC)c(O)c1)CC2=O +467277,COc1cc(O)c2c(c1)OC(c1ccc(OC)c(O)c1)CC2=O,315.08741,[M-H]-,60.0,val,COc1cc(O)c2c(c1)OC(c1ccc(OC)c(O)c1)CC2=O +467278,COC(=O)c1c(C(=O)c2c(O)cc(C)cc2O)c(OC)cc(O)c1,331.08233,[M-H]-,20.0,val,COC(=O)c1cc(O)cc(OC)c1C(=O)c1c(O)cc(C)cc1O +467279,COC(=O)c1c(C(=O)c2c(O)cc(C)cc2O)c(OC)cc(O)c1,331.08233,[M-H]-,20.0,val,COC(=O)c1cc(O)cc(OC)c1C(=O)c1c(O)cc(C)cc1O +467280,COC(=O)c1c(C(=O)c2c(O)cc(C)cc2O)c(OC)cc(O)c1,331.08233,[M-H]-,60.0,val,COC(=O)c1cc(O)cc(OC)c1C(=O)c1c(O)cc(C)cc1O +467281,COC(=O)c1c(C(=O)c2c(O)cc(C)cc2O)c(OC)cc(O)c1,331.08233,[M-H]-,30.0,val,COC(=O)c1cc(O)cc(OC)c1C(=O)c1c(O)cc(C)cc1O +467282,COC(=O)c1c(C(=O)c2c(O)cc(C)cc2O)c(OC)cc(O)c1,331.08233,[M-H]-,20.0,val,COC(=O)c1cc(O)cc(OC)c1C(=O)c1c(O)cc(C)cc1O +467283,COC(=O)c1c(C(=O)c2c(O)cc(C)cc2O)c(O)cc(OC)c1,331.08233,[M-H]-,20.0,val,COC(=O)c1cc(OC)cc(O)c1C(=O)c1c(O)cc(C)cc1O +467284,COC(=O)c1c(C(=O)c2c(O)cc(C)cc2O)c(O)cc(OC)c1,331.08233,[M-H]-,20.0,val,COC(=O)c1cc(OC)cc(O)c1C(=O)c1c(O)cc(C)cc1O +467285,COC(=O)c1c(C(=O)c2c(O)cc(C)cc2O)c(O)cc(OC)c1,331.08233,[M-H]-,60.0,val,COC(=O)c1cc(OC)cc(O)c1C(=O)c1c(O)cc(C)cc1O +467286,COC(=O)c1c(C(=O)c2c(O)cc(C)cc2O)c(O)cc(OC)c1,331.08233,[M-H]-,30.0,val,COC(=O)c1cc(OC)cc(O)c1C(=O)c1c(O)cc(C)cc1O +467287,COC(=O)c1c(C(=O)c2c(O)cc(C)cc2O)c(O)cc(OC)c1,331.08233,[M-H]-,20.0,val,COC(=O)c1cc(OC)cc(O)c1C(=O)c1c(O)cc(C)cc1O +467288,COC(=O)c1c(C(=O)c2c(O)cc(C)cc2O)c(O)cc(OC)c1,331.08233,[M-H]-,60.0,val,COC(=O)c1cc(OC)cc(O)c1C(=O)c1c(O)cc(C)cc1O +467289,COC(=O)c1c(C(=O)c2c(O)cc(C)cc2O)c(O)cc(OC)c1,331.08233,[M-H]-,30.0,val,COC(=O)c1cc(OC)cc(O)c1C(=O)c1c(O)cc(C)cc1O +467290,COC(=O)c1c(C(=O)c2c(O)cc(C)cc2O)c(O)cc(OC)c1,331.08233,[M-H]-,20.0,val,COC(=O)c1cc(OC)cc(O)c1C(=O)c1c(O)cc(C)cc1O +467291,CCN=C1Nc2c(cc(Cl)cc2)C(C)(c2ccccc2)O1,299.09566,[M-H]-,15.0,val,CCN=C1Nc2ccc(Cl)cc2C(C)(c2ccccc2)O1 +467292,CCN=C1Nc2c(cc(Cl)cc2)C(C)(c2ccccc2)O1,299.09566,[M-H]-,15.0,val,CCN=C1Nc2ccc(Cl)cc2C(C)(c2ccccc2)O1 +467293,CCN=C1Nc2c(cc(Cl)cc2)C(C)(c2ccccc2)O1,299.09566,[M-H]-,20.0,val,CCN=C1Nc2ccc(Cl)cc2C(C)(c2ccccc2)O1 +467294,CCN=C1Nc2c(cc(Cl)cc2)C(C)(c2ccccc2)O1,299.09566,[M-H]-,60.0,val,CCN=C1Nc2ccc(Cl)cc2C(C)(c2ccccc2)O1 +467295,CCN=C1Nc2c(cc(Cl)cc2)C(C)(c2ccccc2)O1,299.09566,[M-H]-,15.0,val,CCN=C1Nc2ccc(Cl)cc2C(C)(c2ccccc2)O1 +467296,CCN=C1Nc2c(cc(Cl)cc2)C(C)(c2ccccc2)O1,301.11022,[M+H]+,20.0,val,CCN=C1Nc2ccc(Cl)cc2C(C)(c2ccccc2)O1 +467297,CCN=C1Nc2c(cc(Cl)cc2)C(C)(c2ccccc2)O1,301.11022,[M+H]+,20.0,val,CCN=C1Nc2ccc(Cl)cc2C(C)(c2ccccc2)O1 +467298,CCN=C1Nc2c(cc(Cl)cc2)C(C)(c2ccccc2)O1,301.11022,[M+H]+,60.0,val,CCN=C1Nc2ccc(Cl)cc2C(C)(c2ccccc2)O1 +467299,CCN=C1Nc2c(cc(Cl)cc2)C(C)(c2ccccc2)O1,301.11022,[M+H]+,30.0,val,CCN=C1Nc2ccc(Cl)cc2C(C)(c2ccccc2)O1 +467300,CCN=C1Nc2c(cc(Cl)cc2)C(C)(c2ccccc2)O1,301.11022,[M+H]+,20.0,val,CCN=C1Nc2ccc(Cl)cc2C(C)(c2ccccc2)O1 +467301,CCN=C1Nc2c(cc(Cl)cc2)C(C)(c2ccccc2)O1,301.11022,[M+H]+,60.0,val,CCN=C1Nc2ccc(Cl)cc2C(C)(c2ccccc2)O1 +467302,CCN=C1Nc2c(cc(Cl)cc2)C(C)(c2ccccc2)O1,301.11022,[M+H]+,30.0,val,CCN=C1Nc2ccc(Cl)cc2C(C)(c2ccccc2)O1 +467303,CCN=C1Nc2c(cc(Cl)cc2)C(C)(c2ccccc2)O1,301.11022,[M+H]+,20.0,val,CCN=C1Nc2ccc(Cl)cc2C(C)(c2ccccc2)O1 +467304,CCN=C1Nc2c(cc(Cl)cc2)C(C)(c2ccccc2)O1,301.11022,[M+H]+,20.0,val,CCN=C1Nc2ccc(Cl)cc2C(C)(c2ccccc2)O1 +467305,CCN=C1Nc2c(cc(Cl)cc2)C(C)(c2ccccc2)O1,301.11022,[M+H]+,20.0,val,CCN=C1Nc2ccc(Cl)cc2C(C)(c2ccccc2)O1 +467306,CCN=C1Nc2c(cc(Cl)cc2)C(C)(c2ccccc2)O1,301.11022,[M+H]+,60.0,val,CCN=C1Nc2ccc(Cl)cc2C(C)(c2ccccc2)O1 +467307,CCN=C1Nc2c(cc(Cl)cc2)C(C)(c2ccccc2)O1,301.11022,[M+H]+,30.0,val,CCN=C1Nc2ccc(Cl)cc2C(C)(c2ccccc2)O1 +467308,CCN=C1Nc2c(cc(Cl)cc2)C(C)(c2ccccc2)O1,301.11022,[M+H]+,20.0,val,CCN=C1Nc2ccc(Cl)cc2C(C)(c2ccccc2)O1 +467309,CCN=C1Nc2c(cc(Cl)cc2)C(C)(c2ccccc2)O1,301.11022,[M+H]+,60.0,val,CCN=C1Nc2ccc(Cl)cc2C(C)(c2ccccc2)O1 +467310,CCN=C1Nc2c(cc(Cl)cc2)C(C)(c2ccccc2)O1,301.11022,[M+H]+,30.0,val,CCN=C1Nc2ccc(Cl)cc2C(C)(c2ccccc2)O1 +467311,CCN=C1Nc2c(cc(Cl)cc2)C(C)(c2ccccc2)O1,301.11022,[M+H]+,20.0,val,CCN=C1Nc2ccc(Cl)cc2C(C)(c2ccccc2)O1 +467312,CCN=C1Nc2c(cc(Cl)cc2)C(C)(c2ccccc2)O1,301.11022,[M+H]+,20.0,val,CCN=C1Nc2ccc(Cl)cc2C(C)(c2ccccc2)O1 +467313,CCN=C1Nc2c(cc(Cl)cc2)C(C)(c2ccccc2)O1,301.11022,[M+H]+,20.0,val,CCN=C1Nc2ccc(Cl)cc2C(C)(c2ccccc2)O1 +467314,CCN=C1Nc2c(cc(Cl)cc2)C(C)(c2ccccc2)O1,301.11022,[M+H]+,60.0,val,CCN=C1Nc2ccc(Cl)cc2C(C)(c2ccccc2)O1 +467315,CCN=C1Nc2c(cc(Cl)cc2)C(C)(c2ccccc2)O1,301.11022,[M+H]+,30.0,val,CCN=C1Nc2ccc(Cl)cc2C(C)(c2ccccc2)O1 +467316,CCN=C1Nc2c(cc(Cl)cc2)C(C)(c2ccccc2)O1,301.11022,[M+H]+,20.0,val,CCN=C1Nc2ccc(Cl)cc2C(C)(c2ccccc2)O1 +467317,CCN=C1Nc2c(cc(Cl)cc2)C(C)(c2ccccc2)O1,301.11022,[M+H]+,60.0,val,CCN=C1Nc2ccc(Cl)cc2C(C)(c2ccccc2)O1 +467318,CCN=C1Nc2c(cc(Cl)cc2)C(C)(c2ccccc2)O1,301.11022,[M+H]+,30.0,val,CCN=C1Nc2ccc(Cl)cc2C(C)(c2ccccc2)O1 +467319,CCN=C1Nc2c(cc(Cl)cc2)C(C)(c2ccccc2)O1,301.11022,[M+H]+,20.0,val,CCN=C1Nc2ccc(Cl)cc2C(C)(c2ccccc2)O1 +467320,CCN=C1Nc2c(cc(Cl)cc2)C(C)(c2ccccc2)O1,301.11022,[M+H]+,20.0,val,CCN=C1Nc2ccc(Cl)cc2C(C)(c2ccccc2)O1 +467321,CCN=C1Nc2c(cc(Cl)cc2)C(C)(c2ccccc2)O1,301.11022,[M+H]+,20.0,val,CCN=C1Nc2ccc(Cl)cc2C(C)(c2ccccc2)O1 +467322,CCN=C1Nc2c(cc(Cl)cc2)C(C)(c2ccccc2)O1,301.11022,[M+H]+,60.0,val,CCN=C1Nc2ccc(Cl)cc2C(C)(c2ccccc2)O1 +467323,CCN=C1Nc2c(cc(Cl)cc2)C(C)(c2ccccc2)O1,301.11022,[M+H]+,30.0,val,CCN=C1Nc2ccc(Cl)cc2C(C)(c2ccccc2)O1 +467324,CCN=C1Nc2c(cc(Cl)cc2)C(C)(c2ccccc2)O1,301.11022,[M+H]+,20.0,val,CCN=C1Nc2ccc(Cl)cc2C(C)(c2ccccc2)O1 +467325,O=C(Cc1ccc(Cl)cc1)NCc1cc(C2CC2)cnc1,299.09566,[M-H]-,20.0,val,O=C(Cc1ccc(Cl)cc1)NCc1cncc(C2CC2)c1 +467326,O=C(Cc1ccc(Cl)cc1)NCc1cc(C2CC2)cnc1,299.09566,[M-H]-,20.0,val,O=C(Cc1ccc(Cl)cc1)NCc1cncc(C2CC2)c1 +467327,O=C(Cc1ccc(Cl)cc1)NCc1cc(C2CC2)cnc1,299.09566,[M-H]-,15.0,val,O=C(Cc1ccc(Cl)cc1)NCc1cncc(C2CC2)c1 +467328,O=C(Cc1ccc(Cl)cc1)NCc1cc(C2CC2)cnc1,345.10114,[M+FA]-,15.0,val,O=C(Cc1ccc(Cl)cc1)NCc1cncc(C2CC2)c1 +467329,O=C(Cc1ccc(Cl)cc1)NCc1cc(C2CC2)cnc1,345.10114,[M+FA]-,15.0,val,O=C(Cc1ccc(Cl)cc1)NCc1cncc(C2CC2)c1 +467330,O=C(Cc1ccc(Cl)cc1)NCc1cc(C2CC2)cnc1,345.10114,[M+FA]-,20.0,val,O=C(Cc1ccc(Cl)cc1)NCc1cncc(C2CC2)c1 +467331,O=C(Cc1ccc(Cl)cc1)NCc1cc(C2CC2)cnc1,345.10114,[M+FA]-,60.0,val,O=C(Cc1ccc(Cl)cc1)NCc1cncc(C2CC2)c1 +467332,O=C(Cc1ccc(Cl)cc1)NCc1cc(C2CC2)cnc1,345.10114,[M+FA]-,15.0,val,O=C(Cc1ccc(Cl)cc1)NCc1cncc(C2CC2)c1 +467333,O=C(Cc1ccc(Cl)cc1)NCc1cc(C2CC2)cnc1,301.11022,[M+H]+,20.0,val,O=C(Cc1ccc(Cl)cc1)NCc1cncc(C2CC2)c1 +467334,O=C(Cc1ccc(Cl)cc1)NCc1cc(C2CC2)cnc1,301.11022,[M+H]+,20.0,val,O=C(Cc1ccc(Cl)cc1)NCc1cncc(C2CC2)c1 +467335,O=C(Cc1ccc(Cl)cc1)NCc1cc(C2CC2)cnc1,301.11022,[M+H]+,60.0,val,O=C(Cc1ccc(Cl)cc1)NCc1cncc(C2CC2)c1 +467336,O=C(Cc1ccc(Cl)cc1)NCc1cc(C2CC2)cnc1,301.11022,[M+H]+,20.0,val,O=C(Cc1ccc(Cl)cc1)NCc1cncc(C2CC2)c1 +467337,O=C(Cc1ccc(Cl)cc1)NCc1cc(C2CC2)cnc1,301.11022,[M+H]+,45.0,val,O=C(Cc1ccc(Cl)cc1)NCc1cncc(C2CC2)c1 +467338,O=C(Cc1ccc(Cl)cc1)NCc1cncc(C2CC2)c1,345.10114,[M+FA]-,20.0,val,O=C(Cc1ccc(Cl)cc1)NCc1cncc(C2CC2)c1 +467339,O=C(Cc1ccc(Cl)cc1)NCc1cncc(C2CC2)c1,345.10114,[M+FA]-,20.0,val,O=C(Cc1ccc(Cl)cc1)NCc1cncc(C2CC2)c1 +467340,O=C(Cc1ccc(Cl)cc1)NCc1cncc(C2CC2)c1,345.10114,[M+FA]-,60.0,val,O=C(Cc1ccc(Cl)cc1)NCc1cncc(C2CC2)c1 +467341,O=C(Cc1ccc(Cl)cc1)NCc1cncc(C2CC2)c1,345.10114,[M+FA]-,15.0,val,O=C(Cc1ccc(Cl)cc1)NCc1cncc(C2CC2)c1 +467342,O=C(Cc1ccc(Cl)cc1)NCc1cncc(C2CC2)c1,345.10114,[M+FA]-,20.0,val,O=C(Cc1ccc(Cl)cc1)NCc1cncc(C2CC2)c1 +467343,O=C(Cc1ccc(Cl)cc1)NCc1cncc(C2CC2)c1,345.10114,[M+FA]-,15.0,val,O=C(Cc1ccc(Cl)cc1)NCc1cncc(C2CC2)c1 +467344,O=C(Cc1ccc(Cl)cc1)NCc1cncc(C2CC2)c1,345.10114,[M+FA]-,20.0,val,O=C(Cc1ccc(Cl)cc1)NCc1cncc(C2CC2)c1 +467345,O=C(Cc1ccc(Cl)cc1)NCc1cncc(C2CC2)c1,345.10114,[M+FA]-,60.0,val,O=C(Cc1ccc(Cl)cc1)NCc1cncc(C2CC2)c1 +467346,O=C(Nc1ccc(Cl)cc1)N1CCC(c2ccccc2)C1,299.09566,[M-H]-,20.0,val,O=C(Nc1ccc(Cl)cc1)N1CCC(c2ccccc2)C1 +467347,O=C(Nc1ccc(Cl)cc1)N1CCC(c2ccccc2)C1,299.09566,[M-H]-,20.0,val,O=C(Nc1ccc(Cl)cc1)N1CCC(c2ccccc2)C1 +467348,O=C(Nc1ccc(Cl)cc1)N1CCC(c2ccccc2)C1,299.09566,[M-H]-,60.0,val,O=C(Nc1ccc(Cl)cc1)N1CCC(c2ccccc2)C1 +467349,O=C(Nc1ccc(Cl)cc1)N1CCC(c2ccccc2)C1,299.09566,[M-H]-,30.0,val,O=C(Nc1ccc(Cl)cc1)N1CCC(c2ccccc2)C1 +467350,O=C(Nc1ccc(Cl)cc1)N1CCC(c2ccccc2)C1,299.09566,[M-H]-,20.0,val,O=C(Nc1ccc(Cl)cc1)N1CCC(c2ccccc2)C1 +467351,O=C(Nc1ccc(Cl)cc1)NC1CCCc2ccccc21,299.09566,[M-H]-,20.0,val,O=C(Nc1ccc(Cl)cc1)NC1CCCc2ccccc21 +467352,O=C(Nc1ccc(Cl)cc1)NC1CCCc2ccccc21,299.09566,[M-H]-,20.0,val,O=C(Nc1ccc(Cl)cc1)NC1CCCc2ccccc21 +467353,O=C(Nc1ccc(Cl)cc1)NC1CCCc2ccccc21,299.09566,[M-H]-,60.0,val,O=C(Nc1ccc(Cl)cc1)NC1CCCc2ccccc21 +467354,O=C(Nc1ccc(Cl)cc1)NC1CCCc2ccccc21,299.09566,[M-H]-,30.0,val,O=C(Nc1ccc(Cl)cc1)NC1CCCc2ccccc21 +467355,O=C(Nc1ccc(Cl)cc1)NC1CCCc2ccccc21,299.09566,[M-H]-,20.0,val,O=C(Nc1ccc(Cl)cc1)NC1CCCc2ccccc21 +467356,O=C(Nc1ccc(Cl)cc1)NC1CCCc2ccccc21,299.09566,[M-H]-,20.0,val,O=C(Nc1ccc(Cl)cc1)NC1CCCc2ccccc21 +467357,O=C(Nc1ccc(Cl)cc1)NC1CCCc2ccccc21,299.09566,[M-H]-,30.0,val,O=C(Nc1ccc(Cl)cc1)NC1CCCc2ccccc21 +467358,O=C(Nc1ccc(Cl)cc1)NC1CCCc2ccccc21,299.09566,[M-H]-,60.0,val,O=C(Nc1ccc(Cl)cc1)NC1CCCc2ccccc21 +467359,O=C(Nc1ccc(Cl)cc1)NC1CCCc2ccccc21,335.07234,[M+Cl]-,20.0,val,O=C(Nc1ccc(Cl)cc1)NC1CCCc2ccccc21 +467360,O=C(Nc1ccc(Cl)cc1)NC1CCCc2ccccc21,335.07234,[M+Cl]-,15.0,val,O=C(Nc1ccc(Cl)cc1)NC1CCCc2ccccc21 +467361,O=C(Nc1ccc(Cl)cc1)NC1CCCc2ccccc21,335.07234,[M+Cl]-,20.0,val,O=C(Nc1ccc(Cl)cc1)NC1CCCc2ccccc21 +467362,O=C(Nc1ccc(Cl)cc1)NC1CCCc2ccccc21,345.10114,[M+FA]-,20.0,val,O=C(Nc1ccc(Cl)cc1)NC1CCCc2ccccc21 +467363,O=C(Nc1ccc(Cl)cc1)NC1CCCc2ccccc21,345.10114,[M+FA]-,20.0,val,O=C(Nc1ccc(Cl)cc1)NC1CCCc2ccccc21 +467364,O=C(Nc1ccc(Cl)cc1)NC1CCCc2ccccc21,345.10114,[M+FA]-,60.0,val,O=C(Nc1ccc(Cl)cc1)NC1CCCc2ccccc21 +467365,O=C(Nc1ccc(Cl)cc1)NC1CCCc2ccccc21,345.10114,[M+FA]-,15.0,val,O=C(Nc1ccc(Cl)cc1)NC1CCCc2ccccc21 +467366,O=C(Nc1ccc(Cl)cc1)NC1CCCc2ccccc21,345.10114,[M+FA]-,20.0,val,O=C(Nc1ccc(Cl)cc1)NC1CCCc2ccccc21 +467367,O=C(Nc1ccc(Cl)cc1)NC1CCCc2ccccc21,345.10114,[M+FA]-,20.0,val,O=C(Nc1ccc(Cl)cc1)NC1CCCc2ccccc21 +467368,O=C(Nc1ccc(Cl)cc1)NC1CCCc2ccccc21,345.10114,[M+FA]-,15.0,val,O=C(Nc1ccc(Cl)cc1)NC1CCCc2ccccc21 +467369,O=C(Nc1ccc(Cl)cc1)NC1CCCc2ccccc21,345.10114,[M+FA]-,60.0,val,O=C(Nc1ccc(Cl)cc1)NC1CCCc2ccccc21 +467370,Cc1cc(C)c(/C=N/NC(=O)c2cccc(Cl)c2)c(C)c1,299.09566,[M-H]-,20.0,val,Cc1cc(C)c(/C=N/NC(=O)c2cccc(Cl)c2)c(C)c1 +467371,Cc1cc(C)c(/C=N/NC(=O)c2cccc(Cl)c2)c(C)c1,299.09566,[M-H]-,20.0,val,Cc1cc(C)c(/C=N/NC(=O)c2cccc(Cl)c2)c(C)c1 +467372,Cc1cc(C)c(/C=N/NC(=O)c2cccc(Cl)c2)c(C)c1,299.09566,[M-H]-,45.0,val,Cc1cc(C)c(/C=N/NC(=O)c2cccc(Cl)c2)c(C)c1 +467373,Cc1cc(C)c(/C=N/NC(=O)c2cccc(Cl)c2)c(C)c1,299.09566,[M-H]-,60.0,val,Cc1cc(C)c(/C=N/NC(=O)c2cccc(Cl)c2)c(C)c1 +467374,Cc1cc(C)c(/C=N/NC(=O)c2cccc(Cl)c2)c(C)c1,299.09566,[M-H]-,20.0,val,Cc1cc(C)c(/C=N/NC(=O)c2cccc(Cl)c2)c(C)c1 +467375,O=C(Nc1ccc(Cl)cc1)NC1CCCc2ccccc21,301.11022,[M+H]+,20.0,val,O=C(Nc1ccc(Cl)cc1)NC1CCCc2ccccc21 +467376,O=C(Nc1ccc(Cl)cc1)NC1CCCc2ccccc21,301.11022,[M+H]+,20.0,val,O=C(Nc1ccc(Cl)cc1)NC1CCCc2ccccc21 +467377,O=C(Nc1ccc(Cl)cc1)NC1CCCc2ccccc21,301.11022,[M+H]+,60.0,val,O=C(Nc1ccc(Cl)cc1)NC1CCCc2ccccc21 +467378,O=C(Nc1ccc(Cl)cc1)NC1CCCc2ccccc21,301.11022,[M+H]+,15.0,val,O=C(Nc1ccc(Cl)cc1)NC1CCCc2ccccc21 +467379,O=C(Nc1ccc(Cl)cc1)NC1CCCc2ccccc21,301.11022,[M+H]+,20.0,val,O=C(Nc1ccc(Cl)cc1)NC1CCCc2ccccc21 +467380,O=C(Nc1ccc(Cl)cc1)NC1CCCc2ccccc21,301.11022,[M+H]+,15.0,val,O=C(Nc1ccc(Cl)cc1)NC1CCCc2ccccc21 +467381,O=C(Nc1ccc(Cl)cc1)NC1CCCc2ccccc21,301.11022,[M+H]+,60.0,val,O=C(Nc1ccc(Cl)cc1)NC1CCCc2ccccc21 +467382,O=C(Nc1ccc(Cl)cc1)NC1CCCc2ccccc21,301.11022,[M+H]+,20.0,val,O=C(Nc1ccc(Cl)cc1)NC1CCCc2ccccc21 +467383,Clc1ccc(OCCCCn2cnc3ccccc32)cc1,301.11022,[M+H]+,20.0,val,Clc1ccc(OCCCCn2cnc3ccccc32)cc1 +467384,Clc1ccc(OCCCCn2cnc3ccccc32)cc1,301.11022,[M+H]+,20.0,val,Clc1ccc(OCCCCn2cnc3ccccc32)cc1 +467385,Clc1ccc(OCCCCn2cnc3ccccc32)cc1,301.11022,[M+H]+,45.0,val,Clc1ccc(OCCCCn2cnc3ccccc32)cc1 +467386,Clc1ccc(OCCCCn2cnc3ccccc32)cc1,301.11022,[M+H]+,60.0,val,Clc1ccc(OCCCCn2cnc3ccccc32)cc1 +467387,Clc1ccc(OCCCCn2cnc3ccccc32)cc1,301.11022,[M+H]+,20.0,val,Clc1ccc(OCCCCn2cnc3ccccc32)cc1 +467388,Clc1ccc(OCCCCn2cnc3ccccc32)cc1,301.11022,[M+H]+,45.0,val,Clc1ccc(OCCCCn2cnc3ccccc32)cc1 +467389,Clc1ccc(OCCCCn2cnc3ccccc32)cc1,301.11022,[M+H]+,60.0,val,Clc1ccc(OCCCCn2cnc3ccccc32)cc1 +467390,Clc1ccc(OCCCCn2cnc3ccccc32)cc1,301.11022,[M+H]+,20.0,val,Clc1ccc(OCCCCn2cnc3ccccc32)cc1 +467391,CC1CNc2ccccc2N(Cc2ccccc2Cl)C1=O,301.11022,[M+H]+,20.0,val,CC1CNc2ccccc2N(Cc2ccccc2Cl)C1=O +467392,CC1CNc2ccccc2N(Cc2ccccc2Cl)C1=O,301.11022,[M+H]+,20.0,val,CC1CNc2ccccc2N(Cc2ccccc2Cl)C1=O +467393,CC1CNc2ccccc2N(Cc2ccccc2Cl)C1=O,301.11022,[M+H]+,60.0,val,CC1CNc2ccccc2N(Cc2ccccc2Cl)C1=O +467394,CC1CNc2ccccc2N(Cc2ccccc2Cl)C1=O,301.11022,[M+H]+,30.0,val,CC1CNc2ccccc2N(Cc2ccccc2Cl)C1=O +467395,CC1CNc2ccccc2N(Cc2ccccc2Cl)C1=O,301.11022,[M+H]+,20.0,val,CC1CNc2ccccc2N(Cc2ccccc2Cl)C1=O +467396,Cc1cc(C)c(/C=N/NC(=O)c2cccc(Cl)c2)c(C)c1,301.11022,[M+H]+,20.0,val,Cc1cc(C)c(/C=N/NC(=O)c2cccc(Cl)c2)c(C)c1 +467397,Cc1cc(C)c(/C=N/NC(=O)c2cccc(Cl)c2)c(C)c1,301.11022,[M+H]+,20.0,val,Cc1cc(C)c(/C=N/NC(=O)c2cccc(Cl)c2)c(C)c1 +467398,Cc1cc(C)c(/C=N/NC(=O)c2cccc(Cl)c2)c(C)c1,301.11022,[M+H]+,60.0,val,Cc1cc(C)c(/C=N/NC(=O)c2cccc(Cl)c2)c(C)c1 +467399,Cc1cc(C)c(/C=N/NC(=O)c2cccc(Cl)c2)c(C)c1,301.11022,[M+H]+,30.0,val,Cc1cc(C)c(/C=N/NC(=O)c2cccc(Cl)c2)c(C)c1 +467400,Cc1cc(C)c(/C=N/NC(=O)c2cccc(Cl)c2)c(C)c1,301.11022,[M+H]+,20.0,val,Cc1cc(C)c(/C=N/NC(=O)c2cccc(Cl)c2)c(C)c1 +467401,O=C(Nc1ccc(Cl)cc1)N1CCC(c2ccccc2)C1,301.11022,[M+H]+,20.0,val,O=C(Nc1ccc(Cl)cc1)N1CCC(c2ccccc2)C1 +467402,O=C(Nc1ccc(Cl)cc1)N1CCC(c2ccccc2)C1,301.11022,[M+H]+,20.0,val,O=C(Nc1ccc(Cl)cc1)N1CCC(c2ccccc2)C1 +467403,O=C(Nc1ccc(Cl)cc1)N1CCC(c2ccccc2)C1,301.11022,[M+H]+,60.0,val,O=C(Nc1ccc(Cl)cc1)N1CCC(c2ccccc2)C1 +467404,O=C(Nc1ccc(Cl)cc1)N1CCC(c2ccccc2)C1,301.11022,[M+H]+,30.0,val,O=C(Nc1ccc(Cl)cc1)N1CCC(c2ccccc2)C1 +467405,O=C(Nc1ccc(Cl)cc1)N1CCC(c2ccccc2)C1,301.11022,[M+H]+,20.0,val,O=C(Nc1ccc(Cl)cc1)N1CCC(c2ccccc2)C1 +467406,O=C(Nc1ccc(Cl)cc1)N1CCC(c2ccccc2)C1,301.11022,[M+H]+,20.0,val,O=C(Nc1ccc(Cl)cc1)N1CCC(c2ccccc2)C1 +467407,O=C(Nc1ccc(Cl)cc1)N1CCC(c2ccccc2)C1,301.11022,[M+H]+,30.0,val,O=C(Nc1ccc(Cl)cc1)N1CCC(c2ccccc2)C1 +467408,O=C(Nc1ccc(Cl)cc1)N1CCC(c2ccccc2)C1,301.11022,[M+H]+,60.0,val,O=C(Nc1ccc(Cl)cc1)N1CCC(c2ccccc2)C1 +467409,O=C(Cc1ccc(Cl)cc1)NCc1cncc(C2CC2)c1,301.11022,[M+H]+,20.0,val,O=C(Cc1ccc(Cl)cc1)NCc1cncc(C2CC2)c1 +467410,O=C(Cc1ccc(Cl)cc1)NCc1cncc(C2CC2)c1,301.11022,[M+H]+,20.0,val,O=C(Cc1ccc(Cl)cc1)NCc1cncc(C2CC2)c1 +467411,O=C(Cc1ccc(Cl)cc1)NCc1cncc(C2CC2)c1,301.11022,[M+H]+,45.0,val,O=C(Cc1ccc(Cl)cc1)NCc1cncc(C2CC2)c1 +467412,O=C(Cc1ccc(Cl)cc1)NCc1cncc(C2CC2)c1,301.11022,[M+H]+,60.0,val,O=C(Cc1ccc(Cl)cc1)NCc1cncc(C2CC2)c1 +467413,O=C(Cc1ccc(Cl)cc1)NCc1cncc(C2CC2)c1,301.11022,[M+H]+,20.0,val,O=C(Cc1ccc(Cl)cc1)NCc1cncc(C2CC2)c1 +467414,O=C(Cc1ccc(Cl)cc1)NCc1cncc(C2CC2)c1,301.11022,[M+H]+,60.0,val,O=C(Cc1ccc(Cl)cc1)NCc1cncc(C2CC2)c1 +467415,O=C(Cc1ccc(Cl)cc1)NCc1cncc(C2CC2)c1,301.11022,[M+H]+,45.0,val,O=C(Cc1ccc(Cl)cc1)NCc1cncc(C2CC2)c1 +467416,O=C(Cc1ccc(Cl)cc1)NCc1cncc(C2CC2)c1,301.11022,[M+H]+,20.0,val,O=C(Cc1ccc(Cl)cc1)NCc1cncc(C2CC2)c1 +467417,O=C(c1cc2c(ccc(Cl)c2)[nH]1)N1CCCCC1c1ncc[nH]1,327.10181,[M-H]-,20.0,val,O=C(c1cc2cc(Cl)ccc2[nH]1)N1CCCCC1c1ncc[nH]1 +467418,O=C(c1cc2c(ccc(Cl)c2)[nH]1)N1CCCCC1c1ncc[nH]1,327.10181,[M-H]-,20.0,val,O=C(c1cc2cc(Cl)ccc2[nH]1)N1CCCCC1c1ncc[nH]1 +467419,O=C(c1cc2c(ccc(Cl)c2)[nH]1)N1CCCCC1c1ncc[nH]1,327.10181,[M-H]-,60.0,val,O=C(c1cc2cc(Cl)ccc2[nH]1)N1CCCCC1c1ncc[nH]1 +467420,O=C(c1cc2c(ccc(Cl)c2)[nH]1)N1CCCCC1c1ncc[nH]1,327.10181,[M-H]-,20.0,val,O=C(c1cc2cc(Cl)ccc2[nH]1)N1CCCCC1c1ncc[nH]1 +467421,O=C(c1cc2c(ccc(Cl)c2)[nH]1)N1CCCCC1c1ncc[nH]1,327.10181,[M-H]-,45.0,val,O=C(c1cc2cc(Cl)ccc2[nH]1)N1CCCCC1c1ncc[nH]1 +467422,O=C(c1cc2c(ccc(Cl)c2)[nH]1)N1CCCCC1c1ncc[nH]1,327.10181,[M-H]-,60.0,val,O=C(c1cc2cc(Cl)ccc2[nH]1)N1CCCCC1c1ncc[nH]1 +467423,O=C(c1cc2c(ccc(Cl)c2)[nH]1)N1CCCCC1c1ncc[nH]1,327.10181,[M-H]-,20.0,val,O=C(c1cc2cc(Cl)ccc2[nH]1)N1CCCCC1c1ncc[nH]1 +467424,O=C(c1cc2c(ccc(Cl)c2)[nH]1)N1CCCCC1c1ncc[nH]1,327.10181,[M-H]-,45.0,val,O=C(c1cc2cc(Cl)ccc2[nH]1)N1CCCCC1c1ncc[nH]1 +467425,O=C(c1cc2c(ccc(Cl)c2)[nH]1)N1CCCCC1c1ncc[nH]1,363.07849,[M+Cl]-,20.0,val,O=C(c1cc2cc(Cl)ccc2[nH]1)N1CCCCC1c1ncc[nH]1 +467426,O=C(c1cc2c(ccc(Cl)c2)[nH]1)N1CCCCC1c1ncc[nH]1,363.07849,[M+Cl]-,20.0,val,O=C(c1cc2cc(Cl)ccc2[nH]1)N1CCCCC1c1ncc[nH]1 +467427,O=C(c1cc2c(ccc(Cl)c2)[nH]1)N1CCCCC1c1ncc[nH]1,363.07849,[M+Cl]-,60.0,val,O=C(c1cc2cc(Cl)ccc2[nH]1)N1CCCCC1c1ncc[nH]1 +467428,O=C(c1cc2c(ccc(Cl)c2)[nH]1)N1CCCCC1c1ncc[nH]1,363.07849,[M+Cl]-,15.0,val,O=C(c1cc2cc(Cl)ccc2[nH]1)N1CCCCC1c1ncc[nH]1 +467429,O=C(c1cc2c(ccc(Cl)c2)[nH]1)N1CCCCC1c1ncc[nH]1,363.07849,[M+Cl]-,20.0,val,O=C(c1cc2cc(Cl)ccc2[nH]1)N1CCCCC1c1ncc[nH]1 +467430,CCc1c(C(=O)NCc2nccc(C)c2)n2cc(Cl)ccc2n1,329.11636,[M+H]+,30.0,val,CCc1nc2ccc(Cl)cn2c1C(=O)NCc1cc(C)ccn1 +467431,CCc1c(C(=O)NCc2nccc(C)c2)n2cc(Cl)ccc2n1,329.11636,[M+H]+,30.0,val,CCc1nc2ccc(Cl)cn2c1C(=O)NCc1cc(C)ccn1 +467432,CCc1c(C(=O)NCc2nccc(C)c2)n2cc(Cl)ccc2n1,329.11636,[M+H]+,60.0,val,CCc1nc2ccc(Cl)cn2c1C(=O)NCc1cc(C)ccn1 +467433,CCc1c(C(=O)NCc2nccc(C)c2)n2cc(Cl)ccc2n1,329.11636,[M+H]+,20.0,val,CCc1nc2ccc(Cl)cn2c1C(=O)NCc1cc(C)ccn1 +467434,CCc1c(C(=O)NCc2nccc(C)c2)n2cc(Cl)ccc2n1,329.11636,[M+H]+,30.0,val,CCc1nc2ccc(Cl)cn2c1C(=O)NCc1cc(C)ccn1 +467435,O=C(c1cc2c(ccc(Cl)c2)[nH]1)N1CCCCC1c1ncc[nH]1,329.11636,[M+H]+,20.0,val,O=C(c1cc2cc(Cl)ccc2[nH]1)N1CCCCC1c1ncc[nH]1 +467436,O=C(c1cc2c(ccc(Cl)c2)[nH]1)N1CCCCC1c1ncc[nH]1,329.11636,[M+H]+,20.0,val,O=C(c1cc2cc(Cl)ccc2[nH]1)N1CCCCC1c1ncc[nH]1 +467437,O=C(c1cc2c(ccc(Cl)c2)[nH]1)N1CCCCC1c1ncc[nH]1,329.11636,[M+H]+,60.0,val,O=C(c1cc2cc(Cl)ccc2[nH]1)N1CCCCC1c1ncc[nH]1 +467438,O=C(c1cc2c(ccc(Cl)c2)[nH]1)N1CCCCC1c1ncc[nH]1,329.11636,[M+H]+,30.0,val,O=C(c1cc2cc(Cl)ccc2[nH]1)N1CCCCC1c1ncc[nH]1 +467439,O=C(c1cc2c(ccc(Cl)c2)[nH]1)N1CCCCC1c1ncc[nH]1,329.11636,[M+H]+,20.0,val,O=C(c1cc2cc(Cl)ccc2[nH]1)N1CCCCC1c1ncc[nH]1 +467440,O=C(c1cc2c(ccc(Cl)c2)[nH]1)N1CCCCC1c1ncc[nH]1,329.11636,[M+H]+,60.0,val,O=C(c1cc2cc(Cl)ccc2[nH]1)N1CCCCC1c1ncc[nH]1 +467441,O=C(c1cc2c(ccc(Cl)c2)[nH]1)N1CCCCC1c1ncc[nH]1,329.11636,[M+H]+,30.0,val,O=C(c1cc2cc(Cl)ccc2[nH]1)N1CCCCC1c1ncc[nH]1 +467442,O=C(c1cc2c(ccc(Cl)c2)[nH]1)N1CCCCC1c1ncc[nH]1,329.11636,[M+H]+,20.0,val,O=C(c1cc2cc(Cl)ccc2[nH]1)N1CCCCC1c1ncc[nH]1 +467443,CN1C(=O)c2ccccc2N(C2CCCC2)c2nc(Cl)ncc21,329.11636,[M+H]+,20.0,val,CN1C(=O)c2ccccc2N(C2CCCC2)c2nc(Cl)ncc21 +467444,CN1C(=O)c2ccccc2N(C2CCCC2)c2nc(Cl)ncc21,329.11636,[M+H]+,20.0,val,CN1C(=O)c2ccccc2N(C2CCCC2)c2nc(Cl)ncc21 +467445,CN1C(=O)c2ccccc2N(C2CCCC2)c2nc(Cl)ncc21,329.11636,[M+H]+,60.0,val,CN1C(=O)c2ccccc2N(C2CCCC2)c2nc(Cl)ncc21 +467446,CN1C(=O)c2ccccc2N(C2CCCC2)c2nc(Cl)ncc21,329.11636,[M+H]+,30.0,val,CN1C(=O)c2ccccc2N(C2CCCC2)c2nc(Cl)ncc21 +467447,CN1C(=O)c2ccccc2N(C2CCCC2)c2nc(Cl)ncc21,329.11636,[M+H]+,20.0,val,CN1C(=O)c2ccccc2N(C2CCCC2)c2nc(Cl)ncc21 +467448,COC(C)(CNc1ncnc2cnccc12)c1cccc(Cl)c1,327.10181,[M-H]-,20.0,val,COC(C)(CNc1ncnc2cnccc12)c1cccc(Cl)c1 +467449,COC(C)(CNc1ncnc2cnccc12)c1cccc(Cl)c1,327.10181,[M-H]-,20.0,val,COC(C)(CNc1ncnc2cnccc12)c1cccc(Cl)c1 +467450,COC(C)(CNc1ncnc2cnccc12)c1cccc(Cl)c1,327.10181,[M-H]-,45.0,val,COC(C)(CNc1ncnc2cnccc12)c1cccc(Cl)c1 +467451,COC(C)(CNc1ncnc2cnccc12)c1cccc(Cl)c1,327.10181,[M-H]-,60.0,val,COC(C)(CNc1ncnc2cnccc12)c1cccc(Cl)c1 +467452,COC(C)(CNc1ncnc2cnccc12)c1cccc(Cl)c1,327.10181,[M-H]-,20.0,val,COC(C)(CNc1ncnc2cnccc12)c1cccc(Cl)c1 +467453,COC(C)(CNc1ncnc2cnccc12)c1cccc(Cl)c1,327.10181,[M-H]-,20.0,val,COC(C)(CNc1ncnc2cnccc12)c1cccc(Cl)c1 +467454,COC(C)(CNc1ncnc2cnccc12)c1cccc(Cl)c1,327.10181,[M-H]-,45.0,val,COC(C)(CNc1ncnc2cnccc12)c1cccc(Cl)c1 +467455,COC(C)(CNc1ncnc2cnccc12)c1cccc(Cl)c1,327.10181,[M-H]-,60.0,val,COC(C)(CNc1ncnc2cnccc12)c1cccc(Cl)c1 +467456,COC(C)(CNc1ncnc2cnccc12)c1cccc(Cl)c1,363.07849,[M+Cl]-,20.0,val,COC(C)(CNc1ncnc2cnccc12)c1cccc(Cl)c1 +467457,COC(C)(CNc1ncnc2cnccc12)c1cccc(Cl)c1,363.07849,[M+Cl]-,20.0,val,COC(C)(CNc1ncnc2cnccc12)c1cccc(Cl)c1 +467458,COC(C)(CNc1ncnc2cnccc12)c1cccc(Cl)c1,363.07849,[M+Cl]-,60.0,val,COC(C)(CNc1ncnc2cnccc12)c1cccc(Cl)c1 +467459,COC(C)(CNc1ncnc2cnccc12)c1cccc(Cl)c1,363.07849,[M+Cl]-,15.0,val,COC(C)(CNc1ncnc2cnccc12)c1cccc(Cl)c1 +467460,COC(C)(CNc1ncnc2cnccc12)c1cccc(Cl)c1,363.07849,[M+Cl]-,20.0,val,COC(C)(CNc1ncnc2cnccc12)c1cccc(Cl)c1 +467461,COc1ccccc1N1CCN(c2ncc(C#N)cc2Cl)CC1,329.11636,[M+H]+,45.0,val,COc1ccccc1N1CCN(c2ncc(C#N)cc2Cl)CC1 +467462,COc1ccccc1N1CCN(c2ncc(C#N)cc2Cl)CC1,329.11636,[M+H]+,45.0,val,COc1ccccc1N1CCN(c2ncc(C#N)cc2Cl)CC1 +467463,COc1ccccc1N1CCN(c2ncc(C#N)cc2Cl)CC1,329.11636,[M+H]+,45.0,val,COc1ccccc1N1CCN(c2ncc(C#N)cc2Cl)CC1 +467464,COc1ccccc1N1CCN(c2ncc(C#N)cc2Cl)CC1,329.11636,[M+H]+,20.0,val,COc1ccccc1N1CCN(c2ncc(C#N)cc2Cl)CC1 +467465,COc1ccccc1N1CCN(c2ncc(C#N)cc2Cl)CC1,329.11636,[M+H]+,60.0,val,COc1ccccc1N1CCN(c2ncc(C#N)cc2Cl)CC1 +467466,CC(C)(C)C(=O)Nc1cc2nn(-c3ccccc3)nc2cc1Cl,329.11636,[M+H]+,20.0,val,CC(C)(C)C(=O)Nc1cc2nn(-c3ccccc3)nc2cc1Cl +467467,CC(C)(C)C(=O)Nc1cc2nn(-c3ccccc3)nc2cc1Cl,329.11636,[M+H]+,20.0,val,CC(C)(C)C(=O)Nc1cc2nn(-c3ccccc3)nc2cc1Cl +467468,CC(C)(C)C(=O)Nc1cc2nn(-c3ccccc3)nc2cc1Cl,329.11636,[M+H]+,45.0,val,CC(C)(C)C(=O)Nc1cc2nn(-c3ccccc3)nc2cc1Cl +467469,CC(C)(C)C(=O)Nc1cc2nn(-c3ccccc3)nc2cc1Cl,329.11636,[M+H]+,60.0,val,CC(C)(C)C(=O)Nc1cc2nn(-c3ccccc3)nc2cc1Cl +467470,CC(C)(C)C(=O)Nc1cc2nn(-c3ccccc3)nc2cc1Cl,329.11636,[M+H]+,20.0,val,CC(C)(C)C(=O)Nc1cc2nn(-c3ccccc3)nc2cc1Cl +467471,COC(C)(CNc1ncnc2cnccc12)c1cccc(Cl)c1,329.11636,[M+H]+,20.0,val,COC(C)(CNc1ncnc2cnccc12)c1cccc(Cl)c1 +467472,COC(C)(CNc1ncnc2cnccc12)c1cccc(Cl)c1,329.11636,[M+H]+,20.0,val,COC(C)(CNc1ncnc2cnccc12)c1cccc(Cl)c1 +467473,COC(C)(CNc1ncnc2cnccc12)c1cccc(Cl)c1,329.11636,[M+H]+,60.0,val,COC(C)(CNc1ncnc2cnccc12)c1cccc(Cl)c1 +467474,COC(C)(CNc1ncnc2cnccc12)c1cccc(Cl)c1,329.11636,[M+H]+,30.0,val,COC(C)(CNc1ncnc2cnccc12)c1cccc(Cl)c1 +467475,COC(C)(CNc1ncnc2cnccc12)c1cccc(Cl)c1,329.11636,[M+H]+,20.0,val,COC(C)(CNc1ncnc2cnccc12)c1cccc(Cl)c1 +467476,COC(C)(CNc1ncnc2cnccc12)c1cccc(Cl)c1,329.11636,[M+H]+,60.0,val,COC(C)(CNc1ncnc2cnccc12)c1cccc(Cl)c1 +467477,COC(C)(CNc1ncnc2cnccc12)c1cccc(Cl)c1,329.11636,[M+H]+,30.0,val,COC(C)(CNc1ncnc2cnccc12)c1cccc(Cl)c1 +467478,COC(C)(CNc1ncnc2cnccc12)c1cccc(Cl)c1,329.11636,[M+H]+,20.0,val,COC(C)(CNc1ncnc2cnccc12)c1cccc(Cl)c1 +467479,CN1C(=O)c2ccccc2N(C2CCCC2)c2nc(Cl)ncc21,329.11636,[M+H]+,20.0,val,CN1C(=O)c2ccccc2N(C2CCCC2)c2nc(Cl)ncc21 +467480,CN1C(=O)c2ccccc2N(C2CCCC2)c2nc(Cl)ncc21,329.11636,[M+H]+,20.0,val,CN1C(=O)c2ccccc2N(C2CCCC2)c2nc(Cl)ncc21 +467481,CN1C(=O)c2ccccc2N(C2CCCC2)c2nc(Cl)ncc21,329.11636,[M+H]+,60.0,val,CN1C(=O)c2ccccc2N(C2CCCC2)c2nc(Cl)ncc21 +467482,CN1C(=O)c2ccccc2N(C2CCCC2)c2nc(Cl)ncc21,329.11636,[M+H]+,30.0,val,CN1C(=O)c2ccccc2N(C2CCCC2)c2nc(Cl)ncc21 +467483,CN1C(=O)c2ccccc2N(C2CCCC2)c2nc(Cl)ncc21,329.11636,[M+H]+,20.0,val,CN1C(=O)c2ccccc2N(C2CCCC2)c2nc(Cl)ncc21 +467484,Cc1nc(N2CC(COc3cccnc3)C2)c(C#N)c(C)c1Cl,329.11636,[M+H]+,20.0,val,Cc1nc(N2CC(COc3cccnc3)C2)c(C#N)c(C)c1Cl +467485,Cc1nc(N2CC(COc3cccnc3)C2)c(C#N)c(C)c1Cl,329.11636,[M+H]+,20.0,val,Cc1nc(N2CC(COc3cccnc3)C2)c(C#N)c(C)c1Cl +467486,Cc1nc(N2CC(COc3cccnc3)C2)c(C#N)c(C)c1Cl,329.11636,[M+H]+,45.0,val,Cc1nc(N2CC(COc3cccnc3)C2)c(C#N)c(C)c1Cl +467487,Cc1nc(N2CC(COc3cccnc3)C2)c(C#N)c(C)c1Cl,329.11636,[M+H]+,60.0,val,Cc1nc(N2CC(COc3cccnc3)C2)c(C#N)c(C)c1Cl +467488,Cc1nc(N2CC(COc3cccnc3)C2)c(C#N)c(C)c1Cl,329.11636,[M+H]+,20.0,val,Cc1nc(N2CC(COc3cccnc3)C2)c(C#N)c(C)c1Cl +467489,N#Cc1cccc(CN2CCC(Oc3ncc(Cl)cn3)CC2)c1,329.11636,[M+H]+,20.0,val,N#Cc1cccc(CN2CCC(Oc3ncc(Cl)cn3)CC2)c1 +467490,N#Cc1cccc(CN2CCC(Oc3ncc(Cl)cn3)CC2)c1,329.11636,[M+H]+,20.0,val,N#Cc1cccc(CN2CCC(Oc3ncc(Cl)cn3)CC2)c1 +467491,N#Cc1cccc(CN2CCC(Oc3ncc(Cl)cn3)CC2)c1,329.11636,[M+H]+,45.0,val,N#Cc1cccc(CN2CCC(Oc3ncc(Cl)cn3)CC2)c1 +467492,N#Cc1cccc(CN2CCC(Oc3ncc(Cl)cn3)CC2)c1,329.11636,[M+H]+,60.0,val,N#Cc1cccc(CN2CCC(Oc3ncc(Cl)cn3)CC2)c1 +467493,N#Cc1cccc(CN2CCC(Oc3ncc(Cl)cn3)CC2)c1,329.11636,[M+H]+,20.0,val,N#Cc1cccc(CN2CCC(Oc3ncc(Cl)cn3)CC2)c1 +467494,N#Cc1cccc(CN2CCC(Oc3ncc(Cl)cn3)CC2)c1,329.11636,[M+H]+,45.0,val,N#Cc1cccc(CN2CCC(Oc3ncc(Cl)cn3)CC2)c1 +467495,N#Cc1cccc(CN2CCC(Oc3ncc(Cl)cn3)CC2)c1,329.11636,[M+H]+,60.0,val,N#Cc1cccc(CN2CCC(Oc3ncc(Cl)cn3)CC2)c1 +467496,N#Cc1cccc(CN2CCC(Oc3ncc(Cl)cn3)CC2)c1,329.11636,[M+H]+,20.0,val,N#Cc1cccc(CN2CCC(Oc3ncc(Cl)cn3)CC2)c1 +467497,O=C(c1ccccc1S(=O)(=O)C(F)F)N(CCc1cccs1)C1CC1,386.06907,[M+H]+,20.0,val,O=C(c1ccccc1S(=O)(=O)C(F)F)N(CCc1cccs1)C1CC1 +467498,O=C(c1ccccc1S(=O)(=O)C(F)F)N(CCc1cccs1)C1CC1,386.06907,[M+H]+,20.0,val,O=C(c1ccccc1S(=O)(=O)C(F)F)N(CCc1cccs1)C1CC1 +467499,O=C(c1ccccc1S(=O)(=O)C(F)F)N(CCc1cccs1)C1CC1,386.06907,[M+H]+,60.0,val,O=C(c1ccccc1S(=O)(=O)C(F)F)N(CCc1cccs1)C1CC1 +467500,O=C(c1ccccc1S(=O)(=O)C(F)F)N(CCc1cccs1)C1CC1,386.06907,[M+H]+,30.0,val,O=C(c1ccccc1S(=O)(=O)C(F)F)N(CCc1cccs1)C1CC1 +467501,O=C(c1ccccc1S(=O)(=O)C(F)F)N(CCc1cccs1)C1CC1,386.06907,[M+H]+,20.0,val,O=C(c1ccccc1S(=O)(=O)C(F)F)N(CCc1cccs1)C1CC1 +467502,Fc1ccc(OCCNc2nccn3nc(C4CC4)cc23)cc1,311.13136,[M-H]-,15.0,val,Fc1ccc(OCCNc2nccn3nc(C4CC4)cc23)cc1 +467503,Fc1ccc(OCCNc2nccn3nc(C4CC4)cc23)cc1,311.13136,[M-H]-,15.0,val,Fc1ccc(OCCNc2nccn3nc(C4CC4)cc23)cc1 +467504,Fc1ccc(OCCNc2nccn3nc(C4CC4)cc23)cc1,311.13136,[M-H]-,20.0,val,Fc1ccc(OCCNc2nccn3nc(C4CC4)cc23)cc1 +467505,Fc1ccc(OCCNc2nccn3nc(C4CC4)cc23)cc1,311.13136,[M-H]-,60.0,val,Fc1ccc(OCCNc2nccn3nc(C4CC4)cc23)cc1 +467506,Fc1ccc(OCCNc2nccn3nc(C4CC4)cc23)cc1,311.13136,[M-H]-,15.0,val,Fc1ccc(OCCNc2nccn3nc(C4CC4)cc23)cc1 +467507,Fc1ccc(OCCNc2nccn3nc(C4CC4)cc23)cc1,347.10804,[M+Cl]-,20.0,val,Fc1ccc(OCCNc2nccn3nc(C4CC4)cc23)cc1 +467508,Fc1ccc(OCCNc2nccn3nc(C4CC4)cc23)cc1,347.10804,[M+Cl]-,20.0,val,Fc1ccc(OCCNc2nccn3nc(C4CC4)cc23)cc1 +467509,Fc1ccc(OCCNc2nccn3nc(C4CC4)cc23)cc1,347.10804,[M+Cl]-,60.0,val,Fc1ccc(OCCNc2nccn3nc(C4CC4)cc23)cc1 +467510,Fc1ccc(OCCNc2nccn3nc(C4CC4)cc23)cc1,347.10804,[M+Cl]-,15.0,val,Fc1ccc(OCCNc2nccn3nc(C4CC4)cc23)cc1 +467511,Fc1ccc(OCCNc2nccn3nc(C4CC4)cc23)cc1,347.10804,[M+Cl]-,20.0,val,Fc1ccc(OCCNc2nccn3nc(C4CC4)cc23)cc1 +467512,Fc1ccc(OCCNc2nccn3nc(C4CC4)cc23)cc1,357.13684,[M+FA]-,20.0,val,Fc1ccc(OCCNc2nccn3nc(C4CC4)cc23)cc1 +467513,Fc1ccc(OCCNc2nccn3nc(C4CC4)cc23)cc1,357.13684,[M+FA]-,20.0,val,Fc1ccc(OCCNc2nccn3nc(C4CC4)cc23)cc1 +467514,Fc1ccc(OCCNc2nccn3nc(C4CC4)cc23)cc1,357.13684,[M+FA]-,60.0,val,Fc1ccc(OCCNc2nccn3nc(C4CC4)cc23)cc1 +467515,Fc1ccc(OCCNc2nccn3nc(C4CC4)cc23)cc1,357.13684,[M+FA]-,15.0,val,Fc1ccc(OCCNc2nccn3nc(C4CC4)cc23)cc1 +467516,Fc1ccc(OCCNc2nccn3nc(C4CC4)cc23)cc1,357.13684,[M+FA]-,20.0,val,Fc1ccc(OCCNc2nccn3nc(C4CC4)cc23)cc1 +467517,Fc1ccc(OCCNc2nccn3nc(C4CC4)cc23)cc1,313.14592,[M+H]+,20.0,val,Fc1ccc(OCCNc2nccn3nc(C4CC4)cc23)cc1 +467518,Fc1ccc(OCCNc2nccn3nc(C4CC4)cc23)cc1,313.14592,[M+H]+,20.0,val,Fc1ccc(OCCNc2nccn3nc(C4CC4)cc23)cc1 +467519,Fc1ccc(OCCNc2nccn3nc(C4CC4)cc23)cc1,313.14592,[M+H]+,60.0,val,Fc1ccc(OCCNc2nccn3nc(C4CC4)cc23)cc1 +467520,Fc1ccc(OCCNc2nccn3nc(C4CC4)cc23)cc1,313.14592,[M+H]+,20.0,val,Fc1ccc(OCCNc2nccn3nc(C4CC4)cc23)cc1 +467521,Fc1ccc(OCCNc2nccn3nc(C4CC4)cc23)cc1,313.14592,[M+H]+,45.0,val,Fc1ccc(OCCNc2nccn3nc(C4CC4)cc23)cc1 +467522,Fc1ccc(OCCNc2nccn3nc(C4CC4)cc23)cc1,313.14592,[M+H]+,60.0,val,Fc1ccc(OCCNc2nccn3nc(C4CC4)cc23)cc1 +467523,Fc1ccc(OCCNc2nccn3nc(C4CC4)cc23)cc1,313.14592,[M+H]+,20.0,val,Fc1ccc(OCCNc2nccn3nc(C4CC4)cc23)cc1 +467524,Fc1ccc(OCCNc2nccn3nc(C4CC4)cc23)cc1,313.14592,[M+H]+,45.0,val,Fc1ccc(OCCNc2nccn3nc(C4CC4)cc23)cc1 +467525,Fc1ccc(OCCNc2nccn3nc(C4CC4)cc23)cc1,357.13684,[M+FA]-,15.0,val,Fc1ccc(OCCNc2nccn3nc(C4CC4)cc23)cc1 +467526,Fc1ccc(OCCNc2nccn3nc(C4CC4)cc23)cc1,357.13684,[M+FA]-,15.0,val,Fc1ccc(OCCNc2nccn3nc(C4CC4)cc23)cc1 +467527,Fc1ccc(OCCNc2nccn3nc(C4CC4)cc23)cc1,357.13684,[M+FA]-,20.0,val,Fc1ccc(OCCNc2nccn3nc(C4CC4)cc23)cc1 +467528,Fc1ccc(OCCNc2nccn3nc(C4CC4)cc23)cc1,357.13684,[M+FA]-,60.0,val,Fc1ccc(OCCNc2nccn3nc(C4CC4)cc23)cc1 +467529,Fc1ccc(OCCNc2nccn3nc(C4CC4)cc23)cc1,357.13684,[M+FA]-,15.0,val,Fc1ccc(OCCNc2nccn3nc(C4CC4)cc23)cc1 +467530,COC(C)(CNc1ncnc2ncccc12)c1ccccc1F,311.13136,[M-H]-,20.0,val,COC(C)(CNc1ncnc2ncccc12)c1ccccc1F +467531,COC(C)(CNc1ncnc2ncccc12)c1ccccc1F,311.13136,[M-H]-,20.0,val,COC(C)(CNc1ncnc2ncccc12)c1ccccc1F +467532,COC(C)(CNc1ncnc2ncccc12)c1ccccc1F,311.13136,[M-H]-,60.0,val,COC(C)(CNc1ncnc2ncccc12)c1ccccc1F +467533,COC(C)(CNc1ncnc2ncccc12)c1ccccc1F,311.13136,[M-H]-,30.0,val,COC(C)(CNc1ncnc2ncccc12)c1ccccc1F +467534,COC(C)(CNc1ncnc2ncccc12)c1ccccc1F,311.13136,[M-H]-,20.0,val,COC(C)(CNc1ncnc2ncccc12)c1ccccc1F +467535,COC(C)(CNc1ncnc2ncccc12)c1ccccc1F,313.14592,[M+H]+,20.0,val,COC(C)(CNc1ncnc2ncccc12)c1ccccc1F +467536,COC(C)(CNc1ncnc2ncccc12)c1ccccc1F,313.14592,[M+H]+,20.0,val,COC(C)(CNc1ncnc2ncccc12)c1ccccc1F +467537,COC(C)(CNc1ncnc2ncccc12)c1ccccc1F,313.14592,[M+H]+,60.0,val,COC(C)(CNc1ncnc2ncccc12)c1ccccc1F +467538,COC(C)(CNc1ncnc2ncccc12)c1ccccc1F,313.14592,[M+H]+,30.0,val,COC(C)(CNc1ncnc2ncccc12)c1ccccc1F +467539,COC(C)(CNc1ncnc2ncccc12)c1ccccc1F,313.14592,[M+H]+,20.0,val,COC(C)(CNc1ncnc2ncccc12)c1ccccc1F +467540,COC(C)(CNc1ncnc2ncccc12)c1ccccc1F,313.14592,[M+H]+,30.0,val,COC(C)(CNc1ncnc2ncccc12)c1ccccc1F +467541,COC(C)(CNc1ncnc2ncccc12)c1ccccc1F,313.14592,[M+H]+,20.0,val,COC(C)(CNc1ncnc2ncccc12)c1ccccc1F +467542,COC(C)(CNc1ncnc2ncccc12)c1ccccc1F,313.14592,[M+H]+,60.0,val,COC(C)(CNc1ncnc2ncccc12)c1ccccc1F +467543,Fc1ccc(OCCNc2nccn3nc(C4CC4)cc23)cc1,313.14592,[M+H]+,20.0,val,Fc1ccc(OCCNc2nccn3nc(C4CC4)cc23)cc1 +467544,Fc1ccc(OCCNc2nccn3nc(C4CC4)cc23)cc1,313.14592,[M+H]+,20.0,val,Fc1ccc(OCCNc2nccn3nc(C4CC4)cc23)cc1 +467545,Fc1ccc(OCCNc2nccn3nc(C4CC4)cc23)cc1,313.14592,[M+H]+,45.0,val,Fc1ccc(OCCNc2nccn3nc(C4CC4)cc23)cc1 +467546,Fc1ccc(OCCNc2nccn3nc(C4CC4)cc23)cc1,313.14592,[M+H]+,60.0,val,Fc1ccc(OCCNc2nccn3nc(C4CC4)cc23)cc1 +467547,Fc1ccc(OCCNc2nccn3nc(C4CC4)cc23)cc1,313.14592,[M+H]+,20.0,val,Fc1ccc(OCCNc2nccn3nc(C4CC4)cc23)cc1 +467548,Fc1ccc(OCCNc2nccn3nc(C4CC4)cc23)cc1,313.14592,[M+H]+,45.0,val,Fc1ccc(OCCNc2nccn3nc(C4CC4)cc23)cc1 +467549,Fc1ccc(OCCNc2nccn3nc(C4CC4)cc23)cc1,313.14592,[M+H]+,60.0,val,Fc1ccc(OCCNc2nccn3nc(C4CC4)cc23)cc1 +467550,Fc1ccc(OCCNc2nccn3nc(C4CC4)cc23)cc1,313.14592,[M+H]+,20.0,val,Fc1ccc(OCCNc2nccn3nc(C4CC4)cc23)cc1 +467551,CC(=O)N[C@@H](CSc1nc2c(=O)[nH]c(N)nc2n1Cc1ccc(F)cc1)C(=O)O,419.09433,[M-H]-,20.0,val,CC(=O)N[C@@H](CSc1nc2c(=O)[nH]c(N)nc2n1Cc1ccc(F)cc1)C(=O)O +467552,CC(=O)N[C@@H](CSc1nc2c(=O)[nH]c(N)nc2n1Cc1ccc(F)cc1)C(=O)O,419.09433,[M-H]-,20.0,val,CC(=O)N[C@@H](CSc1nc2c(=O)[nH]c(N)nc2n1Cc1ccc(F)cc1)C(=O)O +467553,CC(=O)N[C@@H](CSc1nc2c(=O)[nH]c(N)nc2n1Cc1ccc(F)cc1)C(=O)O,419.09433,[M-H]-,60.0,val,CC(=O)N[C@@H](CSc1nc2c(=O)[nH]c(N)nc2n1Cc1ccc(F)cc1)C(=O)O +467554,CC(=O)N[C@@H](CSc1nc2c(=O)[nH]c(N)nc2n1Cc1ccc(F)cc1)C(=O)O,419.09433,[M-H]-,15.0,val,CC(=O)N[C@@H](CSc1nc2c(=O)[nH]c(N)nc2n1Cc1ccc(F)cc1)C(=O)O +467555,CC(=O)N[C@@H](CSc1nc2c(=O)[nH]c(N)nc2n1Cc1ccc(F)cc1)C(=O)O,419.09433,[M-H]-,20.0,val,CC(=O)N[C@@H](CSc1nc2c(=O)[nH]c(N)nc2n1Cc1ccc(F)cc1)C(=O)O +467556,CC(=O)N[C@@H](CSc1nc2c(=O)[nH]c(N)nc2n1Cc1ccc(F)cc1)C(=O)O,419.09433,[M-H]-,60.0,val,CC(=O)N[C@@H](CSc1nc2c(=O)[nH]c(N)nc2n1Cc1ccc(F)cc1)C(=O)O +467557,CC(=O)N[C@@H](CSc1nc2c(=O)[nH]c(N)nc2n1Cc1ccc(F)cc1)C(=O)O,419.09433,[M-H]-,15.0,val,CC(=O)N[C@@H](CSc1nc2c(=O)[nH]c(N)nc2n1Cc1ccc(F)cc1)C(=O)O +467558,CC(=O)N[C@@H](CSc1nc2c(=O)[nH]c(N)nc2n1Cc1ccc(F)cc1)C(=O)O,419.09433,[M-H]-,20.0,val,CC(=O)N[C@@H](CSc1nc2c(=O)[nH]c(N)nc2n1Cc1ccc(F)cc1)C(=O)O +467559,CC(=O)N[C@@H](CSc1nc2c(=O)[nH]c(N)nc2n1Cc1ccc(F)cc1)C(=O)O,455.071,[M+Cl]-,20.0,val,CC(=O)N[C@@H](CSc1nc2c(=O)[nH]c(N)nc2n1Cc1ccc(F)cc1)C(=O)O +467560,CC(=O)N[C@@H](CSc1nc2c(=O)[nH]c(N)nc2n1Cc1ccc(F)cc1)C(=O)O,421.10888,[M+H]+,20.0,val,CC(=O)N[C@@H](CSc1nc2c(=O)[nH]c(N)nc2n1Cc1ccc(F)cc1)C(=O)O +467561,CC(=O)N[C@@H](CSc1nc2c(=O)[nH]c(N)nc2n1Cc1ccc(F)cc1)C(=O)O,421.10888,[M+H]+,20.0,val,CC(=O)N[C@@H](CSc1nc2c(=O)[nH]c(N)nc2n1Cc1ccc(F)cc1)C(=O)O +467562,CC(=O)N[C@@H](CSc1nc2c(=O)[nH]c(N)nc2n1Cc1ccc(F)cc1)C(=O)O,421.10888,[M+H]+,60.0,val,CC(=O)N[C@@H](CSc1nc2c(=O)[nH]c(N)nc2n1Cc1ccc(F)cc1)C(=O)O +467563,CC(=O)N[C@@H](CSc1nc2c(=O)[nH]c(N)nc2n1Cc1ccc(F)cc1)C(=O)O,421.10888,[M+H]+,15.0,val,CC(=O)N[C@@H](CSc1nc2c(=O)[nH]c(N)nc2n1Cc1ccc(F)cc1)C(=O)O +467564,CC(=O)N[C@@H](CSc1nc2c(=O)[nH]c(N)nc2n1Cc1ccc(F)cc1)C(=O)O,421.10888,[M+H]+,20.0,val,CC(=O)N[C@@H](CSc1nc2c(=O)[nH]c(N)nc2n1Cc1ccc(F)cc1)C(=O)O +467565,c1ccc(-c2n[nH]nn2)c(Nc2cccc3c2CCCC3)c1,290.14112,[M-H]-,20.0,val,c1ccc(-c2nn[nH]n2)c(Nc2cccc3c2CCCC3)c1 +467566,c1ccc(-c2n[nH]nn2)c(Nc2cccc3c2CCCC3)c1,290.14112,[M-H]-,20.0,val,c1ccc(-c2nn[nH]n2)c(Nc2cccc3c2CCCC3)c1 +467567,c1ccc(-c2n[nH]nn2)c(Nc2cccc3c2CCCC3)c1,290.14112,[M-H]-,60.0,val,c1ccc(-c2nn[nH]n2)c(Nc2cccc3c2CCCC3)c1 +467568,c1ccc(-c2n[nH]nn2)c(Nc2cccc3c2CCCC3)c1,290.14112,[M-H]-,30.0,val,c1ccc(-c2nn[nH]n2)c(Nc2cccc3c2CCCC3)c1 +467569,c1ccc(-c2n[nH]nn2)c(Nc2cccc3c2CCCC3)c1,290.14112,[M-H]-,20.0,val,c1ccc(-c2nn[nH]n2)c(Nc2cccc3c2CCCC3)c1 +467570,c1ccc(-c2n[nH]nn2)c(Nc2cccc3c2CCCC3)c1,292.15567,[M+H]+,20.0,val,c1ccc(-c2nn[nH]n2)c(Nc2cccc3c2CCCC3)c1 +467571,c1ccc(-c2n[nH]nn2)c(Nc2cccc3c2CCCC3)c1,292.15567,[M+H]+,20.0,val,c1ccc(-c2nn[nH]n2)c(Nc2cccc3c2CCCC3)c1 +467572,c1ccc(-c2n[nH]nn2)c(Nc2cccc3c2CCCC3)c1,292.15567,[M+H]+,60.0,val,c1ccc(-c2nn[nH]n2)c(Nc2cccc3c2CCCC3)c1 +467573,c1ccc(-c2n[nH]nn2)c(Nc2cccc3c2CCCC3)c1,292.15567,[M+H]+,30.0,val,c1ccc(-c2nn[nH]n2)c(Nc2cccc3c2CCCC3)c1 +467574,c1ccc(-c2n[nH]nn2)c(Nc2cccc3c2CCCC3)c1,292.15567,[M+H]+,20.0,val,c1ccc(-c2nn[nH]n2)c(Nc2cccc3c2CCCC3)c1 +467575,Cc1cc(N)nc(Nc2ccc(Nc3ccccc3)cc2)n1,291.14785,[M]+,20.0,val,Cc1cc(N)nc(Nc2ccc(Nc3ccccc3)cc2)n1 +467576,Cc1cc(N)nc(Nc2ccc(Nc3ccccc3)cc2)n1,291.14785,[M]+,20.0,val,Cc1cc(N)nc(Nc2ccc(Nc3ccccc3)cc2)n1 +467577,Cc1cc(N)nc(Nc2ccc(Nc3ccccc3)cc2)n1,291.14785,[M]+,60.0,val,Cc1cc(N)nc(Nc2ccc(Nc3ccccc3)cc2)n1 +467578,Cc1cc(N)nc(Nc2ccc(Nc3ccccc3)cc2)n1,291.14785,[M]+,20.0,val,Cc1cc(N)nc(Nc2ccc(Nc3ccccc3)cc2)n1 +467579,Cc1cc(N)nc(Nc2ccc(Nc3ccccc3)cc2)n1,291.14785,[M]+,60.0,val,Cc1cc(N)nc(Nc2ccc(Nc3ccccc3)cc2)n1 +467580,Cc1cc(N)nc(Nc2ccc(Nc3ccccc3)cc2)n1,292.15567,[M+H]+,20.0,val,Cc1cc(N)nc(Nc2ccc(Nc3ccccc3)cc2)n1 +467581,Cc1cc(N)nc(Nc2ccc(Nc3ccccc3)cc2)n1,292.15567,[M+H]+,20.0,val,Cc1cc(N)nc(Nc2ccc(Nc3ccccc3)cc2)n1 +467582,Cc1cc(N)nc(Nc2ccc(Nc3ccccc3)cc2)n1,292.15567,[M+H]+,60.0,val,Cc1cc(N)nc(Nc2ccc(Nc3ccccc3)cc2)n1 +467583,Cc1cc(N)nc(Nc2ccc(Nc3ccccc3)cc2)n1,292.15567,[M+H]+,20.0,val,Cc1cc(N)nc(Nc2ccc(Nc3ccccc3)cc2)n1 +467584,Cc1cc(N)nc(Nc2ccc(Nc3ccccc3)cc2)n1,292.15567,[M+H]+,60.0,val,Cc1cc(N)nc(Nc2ccc(Nc3ccccc3)cc2)n1 +467585,Cc1cc(N)nc(Nc2ccc(Nc3ccccc3)cc2)n1,292.15567,[M+H]+,20.0,val,Cc1cc(N)nc(Nc2ccc(Nc3ccccc3)cc2)n1 +467586,Cc1cc(N/C=C/C(=O)c2ccccc2)c(C)cc1,252.13829,[M+H]+,20.0,val,Cc1ccc(C)c(N/C=C/C(=O)c2ccccc2)c1 +467587,Cc1cc(N/C=C/C(=O)c2ccccc2)c(C)cc1,252.13829,[M+H]+,20.0,val,Cc1ccc(C)c(N/C=C/C(=O)c2ccccc2)c1 +467588,Cc1cc(N/C=C/C(=O)c2ccccc2)c(C)cc1,252.13829,[M+H]+,60.0,val,Cc1ccc(C)c(N/C=C/C(=O)c2ccccc2)c1 +467589,Cc1cc(N/C=C/C(=O)c2ccccc2)c(C)cc1,252.13829,[M+H]+,20.0,val,Cc1ccc(C)c(N/C=C/C(=O)c2ccccc2)c1 +467590,Cc1cc(N/C=C/C(=O)c2ccccc2)c(C)cc1,252.13829,[M+H]+,45.0,val,Cc1ccc(C)c(N/C=C/C(=O)c2ccccc2)c1 +467591,Cc1cc(N/C=C/C(=O)c2ccccc2)c(C)cc1,252.13829,[M+H]+,60.0,val,Cc1ccc(C)c(N/C=C/C(=O)c2ccccc2)c1 +467592,Cc1cc(N/C=C/C(=O)c2ccccc2)c(C)cc1,252.13829,[M+H]+,20.0,val,Cc1ccc(C)c(N/C=C/C(=O)c2ccccc2)c1 +467593,Cc1cc(N/C=C/C(=O)c2ccccc2)c(C)cc1,252.13829,[M+H]+,45.0,val,Cc1ccc(C)c(N/C=C/C(=O)c2ccccc2)c1 +467594,O=C(/C=C/c1ccccc1)NCCc1ccccc1,252.13829,[M+H]+,20.0,val,O=C(/C=C/c1ccccc1)NCCc1ccccc1 +467595,O=C(/C=C/c1ccccc1)NCCc1ccccc1,252.13829,[M+H]+,20.0,val,O=C(/C=C/c1ccccc1)NCCc1ccccc1 +467596,O=C(/C=C/c1ccccc1)NCCc1ccccc1,252.13829,[M+H]+,60.0,val,O=C(/C=C/c1ccccc1)NCCc1ccccc1 +467597,O=C(/C=C/c1ccccc1)NCCc1ccccc1,252.13829,[M+H]+,30.0,val,O=C(/C=C/c1ccccc1)NCCc1ccccc1 +467598,O=C(/C=C/c1ccccc1)NCCc1ccccc1,252.13829,[M+H]+,20.0,val,O=C(/C=C/c1ccccc1)NCCc1ccccc1 +467599,O=C(/C=C/c1ccccc1)NCCc1ccccc1,252.13829,[M+H]+,60.0,val,O=C(/C=C/c1ccccc1)NCCc1ccccc1 +467600,O=C(/C=C/c1ccccc1)NCCc1ccccc1,252.13829,[M+H]+,30.0,val,O=C(/C=C/c1ccccc1)NCCc1ccccc1 +467601,O=C(/C=C/c1ccccc1)NCCc1ccccc1,252.13829,[M+H]+,20.0,val,O=C(/C=C/c1ccccc1)NCCc1ccccc1 +467602,CCOc1ccc(C(=O)NCc2cc(C(=O)O)ccc2)cc1,298.10848,[M-H]-,20.0,val,CCOc1ccc(C(=O)NCc2cccc(C(=O)O)c2)cc1 +467603,CCOc1ccc(C(=O)NCc2cc(C(=O)O)ccc2)cc1,298.10848,[M-H]-,20.0,val,CCOc1ccc(C(=O)NCc2cccc(C(=O)O)c2)cc1 +467604,CCOc1ccc(C(=O)NCc2cc(C(=O)O)ccc2)cc1,298.10848,[M-H]-,60.0,val,CCOc1ccc(C(=O)NCc2cccc(C(=O)O)c2)cc1 +467605,CCOc1ccc(C(=O)NCc2cc(C(=O)O)ccc2)cc1,298.10848,[M-H]-,30.0,val,CCOc1ccc(C(=O)NCc2cccc(C(=O)O)c2)cc1 +467606,CCOc1ccc(C(=O)NCc2cc(C(=O)O)ccc2)cc1,298.10848,[M-H]-,20.0,val,CCOc1ccc(C(=O)NCc2cccc(C(=O)O)c2)cc1 +467607,CCOc1ccc(C(=O)NCc2cc(C(=O)O)ccc2)cc1,344.11396,[M+FA]-,20.0,val,CCOc1ccc(C(=O)NCc2cccc(C(=O)O)c2)cc1 +467608,CCOc1ccc(C(=O)NCc2cc(C(=O)O)ccc2)cc1,344.11396,[M+FA]-,20.0,val,CCOc1ccc(C(=O)NCc2cccc(C(=O)O)c2)cc1 +467609,CCOc1ccc(C(=O)NCc2cc(C(=O)O)ccc2)cc1,344.11396,[M+FA]-,60.0,val,CCOc1ccc(C(=O)NCc2cccc(C(=O)O)c2)cc1 +467610,CCOc1ccc(C(=O)NCc2cc(C(=O)O)ccc2)cc1,344.11396,[M+FA]-,15.0,val,CCOc1ccc(C(=O)NCc2cccc(C(=O)O)c2)cc1 +467611,CCOc1ccc(C(=O)NCc2cc(C(=O)O)ccc2)cc1,344.11396,[M+FA]-,20.0,val,CCOc1ccc(C(=O)NCc2cccc(C(=O)O)c2)cc1 +467612,CCOc1ccc(C(=O)NCc2cc(C(=O)O)ccc2)cc1,300.12303,[M+H]+,20.0,val,CCOc1ccc(C(=O)NCc2cccc(C(=O)O)c2)cc1 +467613,CCOc1ccc(C(=O)NCc2cc(C(=O)O)ccc2)cc1,300.12303,[M+H]+,20.0,val,CCOc1ccc(C(=O)NCc2cccc(C(=O)O)c2)cc1 +467614,CCOc1ccc(C(=O)NCc2cc(C(=O)O)ccc2)cc1,300.12303,[M+H]+,60.0,val,CCOc1ccc(C(=O)NCc2cccc(C(=O)O)c2)cc1 +467615,CCOc1ccc(C(=O)NCc2cc(C(=O)O)ccc2)cc1,300.12303,[M+H]+,20.0,val,CCOc1ccc(C(=O)NCc2cccc(C(=O)O)c2)cc1 +467616,CCOc1ccc(C(=O)NCc2cc(C(=O)O)ccc2)cc1,300.12303,[M+H]+,45.0,val,CCOc1ccc(C(=O)NCc2cccc(C(=O)O)c2)cc1 +467617,O=C(O)Cc1c(C(=O)N2CCc3ccccc3CC2)cco1,300.12303,[M+H]+,20.0,val,O=C(O)Cc1occc1C(=O)N1CCc2ccccc2CC1 +467618,O=C(O)Cc1c(C(=O)N2CCc3ccccc3CC2)cco1,300.12303,[M+H]+,20.0,val,O=C(O)Cc1occc1C(=O)N1CCc2ccccc2CC1 +467619,O=C(O)Cc1c(C(=O)N2CCc3ccccc3CC2)cco1,300.12303,[M+H]+,60.0,val,O=C(O)Cc1occc1C(=O)N1CCc2ccccc2CC1 +467620,O=C(O)Cc1c(C(=O)N2CCc3ccccc3CC2)cco1,300.12303,[M+H]+,30.0,val,O=C(O)Cc1occc1C(=O)N1CCc2ccccc2CC1 +467621,O=C(O)Cc1c(C(=O)N2CCc3ccccc3CC2)cco1,300.12303,[M+H]+,20.0,val,O=C(O)Cc1occc1C(=O)N1CCc2ccccc2CC1 +467622,O=C(O)Cc1c(C(=O)N2CCc3ccccc3CC2)cco1,300.12303,[M+H]+,20.0,val,O=C(O)Cc1occc1C(=O)N1CCc2ccccc2CC1 +467623,O=C(O)Cc1c(C(=O)N2CCc3ccccc3CC2)cco1,300.12303,[M+H]+,20.0,val,O=C(O)Cc1occc1C(=O)N1CCc2ccccc2CC1 +467624,O=C(O)Cc1c(C(=O)N2CCc3ccccc3CC2)cco1,300.12303,[M+H]+,60.0,val,O=C(O)Cc1occc1C(=O)N1CCc2ccccc2CC1 +467625,O=C(O)Cc1c(C(=O)N2CCc3ccccc3CC2)cco1,300.12303,[M+H]+,30.0,val,O=C(O)Cc1occc1C(=O)N1CCc2ccccc2CC1 +467626,O=C(O)Cc1c(C(=O)N2CCc3ccccc3CC2)cco1,300.12303,[M+H]+,20.0,val,O=C(O)Cc1occc1C(=O)N1CCc2ccccc2CC1 +467627,O=C(O)Cc1c(C(=O)N2CCc3ccccc3CC2)cco1,300.12303,[M+H]+,60.0,val,O=C(O)Cc1occc1C(=O)N1CCc2ccccc2CC1 +467628,O=C(O)Cc1c(C(=O)N2CCc3ccccc3CC2)cco1,300.12303,[M+H]+,30.0,val,O=C(O)Cc1occc1C(=O)N1CCc2ccccc2CC1 +467629,O=C(O)Cc1c(C(=O)N2CCc3ccccc3CC2)cco1,300.12303,[M+H]+,20.0,val,O=C(O)Cc1occc1C(=O)N1CCc2ccccc2CC1 +467630,COC(=O)[C@H](O)[C@@H](NC(=O)c1ccccc1)c1ccccc1,300.12303,[M+H]+,20.0,val,COC(=O)[C@H](O)[C@@H](NC(=O)c1ccccc1)c1ccccc1 +467631,COC(=O)[C@H](O)[C@@H](NC(=O)c1ccccc1)c1ccccc1,300.12303,[M+H]+,20.0,val,COC(=O)[C@H](O)[C@@H](NC(=O)c1ccccc1)c1ccccc1 +467632,COC(=O)[C@H](O)[C@@H](NC(=O)c1ccccc1)c1ccccc1,300.12303,[M+H]+,60.0,val,COC(=O)[C@H](O)[C@@H](NC(=O)c1ccccc1)c1ccccc1 +467633,COC(=O)[C@H](O)[C@@H](NC(=O)c1ccccc1)c1ccccc1,300.12303,[M+H]+,15.0,val,COC(=O)[C@H](O)[C@@H](NC(=O)c1ccccc1)c1ccccc1 +467634,COC(=O)[C@H](O)[C@@H](NC(=O)c1ccccc1)c1ccccc1,300.12303,[M+H]+,20.0,val,COC(=O)[C@H](O)[C@@H](NC(=O)c1ccccc1)c1ccccc1 +467635,O=C(/C=C/c1ccc(O)cc1)NCC(O)c1ccc(O)cc1,298.10848,[M-H]-,20.0,val,O=C(/C=C/c1ccc(O)cc1)NCC(O)c1ccc(O)cc1 +467636,O=C(/C=C/c1ccc(O)cc1)NCC(O)c1ccc(O)cc1,298.10848,[M-H]-,20.0,val,O=C(/C=C/c1ccc(O)cc1)NCC(O)c1ccc(O)cc1 +467637,O=C(/C=C/c1ccc(O)cc1)NCC(O)c1ccc(O)cc1,298.10848,[M-H]-,60.0,val,O=C(/C=C/c1ccc(O)cc1)NCC(O)c1ccc(O)cc1 +467638,O=C(/C=C/c1ccc(O)cc1)NCC(O)c1ccc(O)cc1,298.10848,[M-H]-,30.0,val,O=C(/C=C/c1ccc(O)cc1)NCC(O)c1ccc(O)cc1 +467639,O=C(/C=C/c1ccc(O)cc1)NCC(O)c1ccc(O)cc1,298.10848,[M-H]-,20.0,val,O=C(/C=C/c1ccc(O)cc1)NCC(O)c1ccc(O)cc1 +467640,O=C(/C=C/c1ccc(O)cc1)NCC(O)c1ccc(O)cc1,282.11247,[M+H-H2O]+,20.0,val,O=C(/C=C/c1ccc(O)cc1)NCC(O)c1ccc(O)cc1 +467641,O=C(/C=C/c1ccc(O)cc1)NCC(O)c1ccc(O)cc1,282.11247,[M+H-H2O]+,20.0,val,O=C(/C=C/c1ccc(O)cc1)NCC(O)c1ccc(O)cc1 +467642,O=C(/C=C/c1ccc(O)cc1)NCC(O)c1ccc(O)cc1,282.11247,[M+H-H2O]+,60.0,val,O=C(/C=C/c1ccc(O)cc1)NCC(O)c1ccc(O)cc1 +467643,O=C(/C=C/c1ccc(O)cc1)NCC(O)c1ccc(O)cc1,282.11247,[M+H-H2O]+,15.0,val,O=C(/C=C/c1ccc(O)cc1)NCC(O)c1ccc(O)cc1 +467644,O=C(/C=C/c1ccc(O)cc1)NCC(O)c1ccc(O)cc1,282.11247,[M+H-H2O]+,20.0,val,O=C(/C=C/c1ccc(O)cc1)NCC(O)c1ccc(O)cc1 +467645,O=C(/C=C/c1ccc(O)cc1)NCC(O)c1ccc(O)cc1,300.12303,[M+H]+,20.0,val,O=C(/C=C/c1ccc(O)cc1)NCC(O)c1ccc(O)cc1 +467646,O=C(/C=C/c1ccc(O)cc1)NCC(O)c1ccc(O)cc1,300.12303,[M+H]+,20.0,val,O=C(/C=C/c1ccc(O)cc1)NCC(O)c1ccc(O)cc1 +467647,O=C(/C=C/c1ccc(O)cc1)NCC(O)c1ccc(O)cc1,300.12303,[M+H]+,60.0,val,O=C(/C=C/c1ccc(O)cc1)NCC(O)c1ccc(O)cc1 +467648,O=C(/C=C/c1ccc(O)cc1)NCC(O)c1ccc(O)cc1,300.12303,[M+H]+,30.0,val,O=C(/C=C/c1ccc(O)cc1)NCC(O)c1ccc(O)cc1 +467649,O=C(/C=C/c1ccc(O)cc1)NCC(O)c1ccc(O)cc1,300.12303,[M+H]+,20.0,val,O=C(/C=C/c1ccc(O)cc1)NCC(O)c1ccc(O)cc1 +467650,COc1ccc(C(=O)NC(Cc2ccccc2)C(=O)O)cc1,298.10848,[M-H]-,20.0,val,COc1ccc(C(=O)NC(Cc2ccccc2)C(=O)O)cc1 +467651,COc1ccc(C(=O)NC(Cc2ccccc2)C(=O)O)cc1,298.10848,[M-H]-,20.0,val,COc1ccc(C(=O)NC(Cc2ccccc2)C(=O)O)cc1 +467652,COc1ccc(C(=O)NC(Cc2ccccc2)C(=O)O)cc1,298.10848,[M-H]-,60.0,val,COc1ccc(C(=O)NC(Cc2ccccc2)C(=O)O)cc1 +467653,COc1ccc(C(=O)NC(Cc2ccccc2)C(=O)O)cc1,298.10848,[M-H]-,30.0,val,COc1ccc(C(=O)NC(Cc2ccccc2)C(=O)O)cc1 +467654,COc1ccc(C(=O)NC(Cc2ccccc2)C(=O)O)cc1,298.10848,[M-H]-,20.0,val,COc1ccc(C(=O)NC(Cc2ccccc2)C(=O)O)cc1 +467655,O=C(O)CC(NC(=O)OCc1ccccc1)c1ccccc1,300.12303,[M+H]+,20.0,val,O=C(O)CC(NC(=O)OCc1ccccc1)c1ccccc1 +467656,O=C(O)CC(NC(=O)OCc1ccccc1)c1ccccc1,300.12303,[M+H]+,20.0,val,O=C(O)CC(NC(=O)OCc1ccccc1)c1ccccc1 +467657,O=C(O)CC(NC(=O)OCc1ccccc1)c1ccccc1,300.12303,[M+H]+,60.0,val,O=C(O)CC(NC(=O)OCc1ccccc1)c1ccccc1 +467658,O=C(O)CC(NC(=O)OCc1ccccc1)c1ccccc1,300.12303,[M+H]+,15.0,val,O=C(O)CC(NC(=O)OCc1ccccc1)c1ccccc1 +467659,O=C(O)CC(NC(=O)OCc1ccccc1)c1ccccc1,300.12303,[M+H]+,20.0,val,O=C(O)CC(NC(=O)OCc1ccccc1)c1ccccc1 +467660,COc1ccc(C(=O)NC(Cc2ccccc2)C(=O)O)cc1,300.12303,[M+H]+,20.0,val,COc1ccc(C(=O)NC(Cc2ccccc2)C(=O)O)cc1 +467661,COc1ccc(C(=O)NC(Cc2ccccc2)C(=O)O)cc1,300.12303,[M+H]+,20.0,val,COc1ccc(C(=O)NC(Cc2ccccc2)C(=O)O)cc1 +467662,COc1ccc(C(=O)NC(Cc2ccccc2)C(=O)O)cc1,300.12303,[M+H]+,60.0,val,COc1ccc(C(=O)NC(Cc2ccccc2)C(=O)O)cc1 +467663,COc1ccc(C(=O)NC(Cc2ccccc2)C(=O)O)cc1,300.12303,[M+H]+,15.0,val,COc1ccc(C(=O)NC(Cc2ccccc2)C(=O)O)cc1 +467664,COc1ccc(C(=O)NC(Cc2ccccc2)C(=O)O)cc1,300.12303,[M+H]+,20.0,val,COc1ccc(C(=O)NC(Cc2ccccc2)C(=O)O)cc1 +467665,O[C@@H]1[C@H](O)COC[C@H]1N1c2ccccc2Oc2ccccc21,334.08516,[M+Cl]-,20.0,val,O[C@@H]1[C@H](O)COC[C@H]1N1c2ccccc2Oc2ccccc21 +467666,O[C@@H]1[C@H](O)COC[C@H]1N1c2ccccc2Oc2ccccc21,334.08516,[M+Cl]-,60.0,val,O[C@@H]1[C@H](O)COC[C@H]1N1c2ccccc2Oc2ccccc21 +467667,O[C@@H]1[C@H](O)COC[C@H]1N1c2ccccc2Oc2ccccc21,344.11396,[M+FA]-,60.0,val,O[C@@H]1[C@H](O)COC[C@H]1N1c2ccccc2Oc2ccccc21 +467668,O[C@@H]1[C@H](O)COC[C@H]1N1c2ccccc2Oc2ccccc21,344.11396,[M+FA]-,15.0,val,O[C@@H]1[C@H](O)COC[C@H]1N1c2ccccc2Oc2ccccc21 +467669,O[C@@H]1[C@H](O)COC[C@H]1N1c2ccccc2Oc2ccccc21,344.11396,[M+FA]-,20.0,val,O[C@@H]1[C@H](O)COC[C@H]1N1c2ccccc2Oc2ccccc21 +467670,O=C(NC[C@@H](C(=O)O)c1ccccc1)OCc1ccccc1,298.10848,[M-H]-,20.0,val,O=C(NC[C@@H](C(=O)O)c1ccccc1)OCc1ccccc1 +467671,O=C(NC[C@@H](C(=O)O)c1ccccc1)OCc1ccccc1,298.10848,[M-H]-,20.0,val,O=C(NC[C@@H](C(=O)O)c1ccccc1)OCc1ccccc1 +467672,O=C(NC[C@@H](C(=O)O)c1ccccc1)OCc1ccccc1,298.10848,[M-H]-,60.0,val,O=C(NC[C@@H](C(=O)O)c1ccccc1)OCc1ccccc1 +467673,O=C(NC[C@@H](C(=O)O)c1ccccc1)OCc1ccccc1,298.10848,[M-H]-,15.0,val,O=C(NC[C@@H](C(=O)O)c1ccccc1)OCc1ccccc1 +467674,O=C(NC[C@@H](C(=O)O)c1ccccc1)OCc1ccccc1,298.10848,[M-H]-,20.0,val,O=C(NC[C@@H](C(=O)O)c1ccccc1)OCc1ccccc1 +467675,O[C@@H]1[C@H](O)COC[C@H]1N1c2ccccc2Oc2ccccc21,300.12303,[M+H]+,20.0,val,O[C@@H]1[C@H](O)COC[C@H]1N1c2ccccc2Oc2ccccc21 +467676,O[C@@H]1[C@H](O)COC[C@H]1N1c2ccccc2Oc2ccccc21,300.12303,[M+H]+,20.0,val,O[C@@H]1[C@H](O)COC[C@H]1N1c2ccccc2Oc2ccccc21 +467677,O[C@@H]1[C@H](O)COC[C@H]1N1c2ccccc2Oc2ccccc21,300.12303,[M+H]+,60.0,val,O[C@@H]1[C@H](O)COC[C@H]1N1c2ccccc2Oc2ccccc21 +467678,O[C@@H]1[C@H](O)COC[C@H]1N1c2ccccc2Oc2ccccc21,300.12303,[M+H]+,30.0,val,O[C@@H]1[C@H](O)COC[C@H]1N1c2ccccc2Oc2ccccc21 +467679,O[C@@H]1[C@H](O)COC[C@H]1N1c2ccccc2Oc2ccccc21,300.12303,[M+H]+,20.0,val,O[C@@H]1[C@H](O)COC[C@H]1N1c2ccccc2Oc2ccccc21 +467680,O=C(/C=C/c1ccc(O)c(O)c1)NCCc1ccc(O)cc1,298.10848,[M-H]-,20.0,val,O=C(/C=C/c1ccc(O)c(O)c1)NCCc1ccc(O)cc1 +467681,O=C(/C=C/c1ccc(O)c(O)c1)NCCc1ccc(O)cc1,298.10848,[M-H]-,20.0,val,O=C(/C=C/c1ccc(O)c(O)c1)NCCc1ccc(O)cc1 +467682,O=C(/C=C/c1ccc(O)c(O)c1)NCCc1ccc(O)cc1,298.10848,[M-H]-,45.0,val,O=C(/C=C/c1ccc(O)c(O)c1)NCCc1ccc(O)cc1 +467683,O=C(/C=C/c1ccc(O)c(O)c1)NCCc1ccc(O)cc1,298.10848,[M-H]-,60.0,val,O=C(/C=C/c1ccc(O)c(O)c1)NCCc1ccc(O)cc1 +467684,O=C(/C=C/c1ccc(O)c(O)c1)NCCc1ccc(O)cc1,298.10848,[M-H]-,20.0,val,O=C(/C=C/c1ccc(O)c(O)c1)NCCc1ccc(O)cc1 +467685,O=C(/C=C/c1ccc(O)c(O)c1)NCCc1ccc(O)cc1,298.10848,[M-H]-,45.0,val,O=C(/C=C/c1ccc(O)c(O)c1)NCCc1ccc(O)cc1 +467686,O=C(/C=C/c1ccc(O)c(O)c1)NCCc1ccc(O)cc1,298.10848,[M-H]-,60.0,val,O=C(/C=C/c1ccc(O)c(O)c1)NCCc1ccc(O)cc1 +467687,O=C(/C=C/c1ccc(O)c(O)c1)NCCc1ccc(O)cc1,298.10848,[M-H]-,20.0,val,O=C(/C=C/c1ccc(O)c(O)c1)NCCc1ccc(O)cc1 +467688,O=C(/C=C/c1ccc(O)c(O)c1)NCCc1ccc(O)cc1,334.08516,[M+Cl]-,20.0,val,O=C(/C=C/c1ccc(O)c(O)c1)NCCc1ccc(O)cc1 +467689,O=C(/C=C/c1ccc(O)c(O)c1)NCCc1ccc(O)cc1,334.08516,[M+Cl]-,20.0,val,O=C(/C=C/c1ccc(O)c(O)c1)NCCc1ccc(O)cc1 +467690,O=C(/C=C/c1ccc(O)c(O)c1)NCCc1ccc(O)cc1,334.08516,[M+Cl]-,60.0,val,O=C(/C=C/c1ccc(O)c(O)c1)NCCc1ccc(O)cc1 +467691,O=C(/C=C/c1ccc(O)c(O)c1)NCCc1ccc(O)cc1,334.08516,[M+Cl]-,15.0,val,O=C(/C=C/c1ccc(O)c(O)c1)NCCc1ccc(O)cc1 +467692,O=C(/C=C/c1ccc(O)c(O)c1)NCCc1ccc(O)cc1,300.12303,[M+H]+,20.0,val,O=C(/C=C/c1ccc(O)c(O)c1)NCCc1ccc(O)cc1 +467693,O=C(/C=C/c1ccc(O)c(O)c1)NCCc1ccc(O)cc1,300.12303,[M+H]+,20.0,val,O=C(/C=C/c1ccc(O)c(O)c1)NCCc1ccc(O)cc1 +467694,O=C(/C=C/c1ccc(O)c(O)c1)NCCc1ccc(O)cc1,300.12303,[M+H]+,60.0,val,O=C(/C=C/c1ccc(O)c(O)c1)NCCc1ccc(O)cc1 +467695,O=C(/C=C/c1ccc(O)c(O)c1)NCCc1ccc(O)cc1,300.12303,[M+H]+,30.0,val,O=C(/C=C/c1ccc(O)c(O)c1)NCCc1ccc(O)cc1 +467696,O=C(/C=C/c1ccc(O)c(O)c1)NCCc1ccc(O)cc1,300.12303,[M+H]+,20.0,val,O=C(/C=C/c1ccc(O)c(O)c1)NCCc1ccc(O)cc1 +467697,O=C(/C=C/c1ccc(O)c(O)c1)NCCc1ccc(O)cc1,300.12303,[M+H]+,60.0,val,O=C(/C=C/c1ccc(O)c(O)c1)NCCc1ccc(O)cc1 +467698,O=C(/C=C/c1ccc(O)c(O)c1)NCCc1ccc(O)cc1,300.12303,[M+H]+,30.0,val,O=C(/C=C/c1ccc(O)c(O)c1)NCCc1ccc(O)cc1 +467699,O=C(/C=C/c1ccc(O)c(O)c1)NCCc1ccc(O)cc1,300.12303,[M+H]+,20.0,val,O=C(/C=C/c1ccc(O)c(O)c1)NCCc1ccc(O)cc1 +467700,O=C(O)c1cccc(CCNS(=O)(=O)c2cc3c(cc2)OCC3)c1,346.07547,[M-H]-,20.0,val,O=C(O)c1cccc(CCNS(=O)(=O)c2ccc3c(c2)CCO3)c1 +467701,O=C(O)c1cccc(CCNS(=O)(=O)c2cc3c(cc2)OCC3)c1,346.07547,[M-H]-,20.0,val,O=C(O)c1cccc(CCNS(=O)(=O)c2ccc3c(c2)CCO3)c1 +467702,O=C(O)c1cccc(CCNS(=O)(=O)c2cc3c(cc2)OCC3)c1,346.07547,[M-H]-,60.0,val,O=C(O)c1cccc(CCNS(=O)(=O)c2ccc3c(c2)CCO3)c1 +467703,O=C(O)c1cccc(CCNS(=O)(=O)c2cc3c(cc2)OCC3)c1,346.07547,[M-H]-,20.0,val,O=C(O)c1cccc(CCNS(=O)(=O)c2ccc3c(c2)CCO3)c1 +467704,O=C(O)c1cccc(CCNS(=O)(=O)c2cc3c(cc2)OCC3)c1,346.07547,[M-H]-,45.0,val,O=C(O)c1cccc(CCNS(=O)(=O)c2ccc3c(c2)CCO3)c1 +467705,O=C(O)c1cccc(CCNS(=O)(=O)c2cc3c(cc2)OCC3)c1,348.09002,[M+H]+,20.0,val,O=C(O)c1cccc(CCNS(=O)(=O)c2ccc3c(c2)CCO3)c1 +467706,O=C(O)c1cccc(CCNS(=O)(=O)c2cc3c(cc2)OCC3)c1,348.09002,[M+H]+,20.0,val,O=C(O)c1cccc(CCNS(=O)(=O)c2ccc3c(c2)CCO3)c1 +467707,O=C(O)c1cccc(CCNS(=O)(=O)c2cc3c(cc2)OCC3)c1,348.09002,[M+H]+,60.0,val,O=C(O)c1cccc(CCNS(=O)(=O)c2ccc3c(c2)CCO3)c1 +467708,O=C(O)c1cccc(CCNS(=O)(=O)c2cc3c(cc2)OCC3)c1,348.09002,[M+H]+,30.0,val,O=C(O)c1cccc(CCNS(=O)(=O)c2ccc3c(c2)CCO3)c1 +467709,O=C(O)c1cccc(CCNS(=O)(=O)c2cc3c(cc2)OCC3)c1,348.09002,[M+H]+,20.0,val,O=C(O)c1cccc(CCNS(=O)(=O)c2ccc3c(c2)CCO3)c1 +467710,O=C(O)c1cccc(CCNS(=O)(=O)c2cc3c(cc2)OCC3)c1,365.11657,[M+NH4]+,20.0,val,O=C(O)c1cccc(CCNS(=O)(=O)c2ccc3c(c2)CCO3)c1 +467711,O=C(O)c1cccc(CCNS(=O)(=O)c2cc3c(cc2)OCC3)c1,365.11657,[M+NH4]+,20.0,val,O=C(O)c1cccc(CCNS(=O)(=O)c2ccc3c(c2)CCO3)c1 +467712,O=C(O)c1cccc(CCNS(=O)(=O)c2cc3c(cc2)OCC3)c1,365.11657,[M+NH4]+,60.0,val,O=C(O)c1cccc(CCNS(=O)(=O)c2ccc3c(c2)CCO3)c1 +467713,O=C(O)c1cccc(CCNS(=O)(=O)c2cc3c(cc2)OCC3)c1,365.11657,[M+NH4]+,15.0,val,O=C(O)c1cccc(CCNS(=O)(=O)c2ccc3c(c2)CCO3)c1 +467714,O=C(O)c1cccc(CCNS(=O)(=O)c2cc3c(cc2)OCC3)c1,365.11657,[M+NH4]+,20.0,val,O=C(O)c1cccc(CCNS(=O)(=O)c2ccc3c(c2)CCO3)c1 +467715,c1csc(CNCc2ccc(OCc3cccs3)cc2)c1,316.08243,[M+H]+,20.0,val,c1csc(CNCc2ccc(OCc3cccs3)cc2)c1 +467716,c1csc(CNCc2ccc(OCc3cccs3)cc2)c1,316.08243,[M+H]+,20.0,val,c1csc(CNCc2ccc(OCc3cccs3)cc2)c1 +467717,c1csc(CNCc2ccc(OCc3cccs3)cc2)c1,316.08243,[M+H]+,60.0,val,c1csc(CNCc2ccc(OCc3cccs3)cc2)c1 +467718,c1csc(CNCc2ccc(OCc3cccs3)cc2)c1,316.08243,[M+H]+,15.0,val,c1csc(CNCc2ccc(OCc3cccs3)cc2)c1 +467719,c1csc(CNCc2ccc(OCc3cccs3)cc2)c1,316.08243,[M+H]+,20.0,val,c1csc(CNCc2ccc(OCc3cccs3)cc2)c1 +467720,COc1cc2c(cc1OC)C(c1ccc(Cl)cc1)NCC2,304.10988,[M+H]+,20.0,val,COc1cc2c(cc1OC)C(c1ccc(Cl)cc1)NCC2 +467721,COc1cc2c(cc1OC)C(c1ccc(Cl)cc1)NCC2,304.10988,[M+H]+,20.0,val,COc1cc2c(cc1OC)C(c1ccc(Cl)cc1)NCC2 +467722,COc1cc2c(cc1OC)C(c1ccc(Cl)cc1)NCC2,304.10988,[M+H]+,60.0,val,COc1cc2c(cc1OC)C(c1ccc(Cl)cc1)NCC2 +467723,COc1cc2c(cc1OC)C(c1ccc(Cl)cc1)NCC2,304.10988,[M+H]+,30.0,val,COc1cc2c(cc1OC)C(c1ccc(Cl)cc1)NCC2 +467724,COc1cc2c(cc1OC)C(c1ccc(Cl)cc1)NCC2,304.10988,[M+H]+,20.0,val,COc1cc2c(cc1OC)C(c1ccc(Cl)cc1)NCC2 +467725,COc1cc2c(cc1OC)C(c1ccc(Cl)cc1)NCC2,304.10988,[M+H]+,20.0,val,COc1cc2c(cc1OC)C(c1ccc(Cl)cc1)NCC2 +467726,COc1cc2c(cc1OC)C(c1ccc(Cl)cc1)NCC2,304.10988,[M+H]+,30.0,val,COc1cc2c(cc1OC)C(c1ccc(Cl)cc1)NCC2 +467727,COc1cc2c(cc1OC)C(c1ccc(Cl)cc1)NCC2,304.10988,[M+H]+,60.0,val,COc1cc2c(cc1OC)C(c1ccc(Cl)cc1)NCC2 +467728,O=C(Oc1ccc2ccccc2c1Cl)N1CCCCCC1,304.10988,[M+H]+,20.0,val,O=C(Oc1ccc2ccccc2c1Cl)N1CCCCCC1 +467729,O=C(Oc1ccc2ccccc2c1Cl)N1CCCCCC1,304.10988,[M+H]+,20.0,val,O=C(Oc1ccc2ccccc2c1Cl)N1CCCCCC1 +467730,O=C(Oc1ccc2ccccc2c1Cl)N1CCCCCC1,304.10988,[M+H]+,60.0,val,O=C(Oc1ccc2ccccc2c1Cl)N1CCCCCC1 +467731,O=C(Oc1ccc2ccccc2c1Cl)N1CCCCCC1,304.10988,[M+H]+,30.0,val,O=C(Oc1ccc2ccccc2c1Cl)N1CCCCCC1 +467732,O=C(Oc1ccc2ccccc2c1Cl)N1CCCCCC1,304.10988,[M+H]+,20.0,val,O=C(Oc1ccc2ccccc2c1Cl)N1CCCCCC1 +467733,O=C(Oc1ccc2ccccc2c1Cl)N1CCCCCC1,304.10988,[M+H]+,30.0,val,O=C(Oc1ccc2ccccc2c1Cl)N1CCCCCC1 +467734,O=C(Oc1ccc2ccccc2c1Cl)N1CCCCCC1,304.10988,[M+H]+,20.0,val,O=C(Oc1ccc2ccccc2c1Cl)N1CCCCCC1 +467735,O=C(Oc1ccc2ccccc2c1Cl)N1CCCCCC1,304.10988,[M+H]+,60.0,val,O=C(Oc1ccc2ccccc2c1Cl)N1CCCCCC1 +467736,CC(Oc1ccccc1Cl)C(=O)NCCc1ccccc1,304.10988,[M+H]+,20.0,val,CC(Oc1ccccc1Cl)C(=O)NCCc1ccccc1 +467737,CC(Oc1ccccc1Cl)C(=O)NCCc1ccccc1,304.10988,[M+H]+,20.0,val,CC(Oc1ccccc1Cl)C(=O)NCCc1ccccc1 +467738,CC(Oc1ccccc1Cl)C(=O)NCCc1ccccc1,304.10988,[M+H]+,60.0,val,CC(Oc1ccccc1Cl)C(=O)NCCc1ccccc1 +467739,CC(Oc1ccccc1Cl)C(=O)NCCc1ccccc1,304.10988,[M+H]+,30.0,val,CC(Oc1ccccc1Cl)C(=O)NCCc1ccccc1 +467740,CC(Oc1ccccc1Cl)C(=O)NCCc1ccccc1,304.10988,[M+H]+,20.0,val,CC(Oc1ccccc1Cl)C(=O)NCCc1ccccc1 +467741,CC(Oc1ccccc1Cl)C(=O)NCCc1ccccc1,304.10988,[M+H]+,60.0,val,CC(Oc1ccccc1Cl)C(=O)NCCc1ccccc1 +467742,CC(Oc1ccccc1Cl)C(=O)NCCc1ccccc1,304.10988,[M+H]+,30.0,val,CC(Oc1ccccc1Cl)C(=O)NCCc1ccccc1 +467743,CC(Oc1ccccc1Cl)C(=O)NCCc1ccccc1,304.10988,[M+H]+,20.0,val,CC(Oc1ccccc1Cl)C(=O)NCCc1ccccc1 +467744,O=C(COc1ccc(Cl)cc1)NCCCc1ccccc1,304.10988,[M+H]+,20.0,val,O=C(COc1ccc(Cl)cc1)NCCCc1ccccc1 +467745,O=C(COc1ccc(Cl)cc1)NCCCc1ccccc1,304.10988,[M+H]+,20.0,val,O=C(COc1ccc(Cl)cc1)NCCCc1ccccc1 +467746,O=C(COc1ccc(Cl)cc1)NCCCc1ccccc1,304.10988,[M+H]+,60.0,val,O=C(COc1ccc(Cl)cc1)NCCCc1ccccc1 +467747,O=C(COc1ccc(Cl)cc1)NCCCc1ccccc1,304.10988,[M+H]+,30.0,val,O=C(COc1ccc(Cl)cc1)NCCCc1ccccc1 +467748,O=C(COc1ccc(Cl)cc1)NCCCc1ccccc1,304.10988,[M+H]+,20.0,val,O=C(COc1ccc(Cl)cc1)NCCCc1ccccc1 +467749,COc1ccc(CCC(=O)NCc2ccccc2Cl)cc1,304.10988,[M+H]+,20.0,val,COc1ccc(CCC(=O)NCc2ccccc2Cl)cc1 +467750,COc1ccc(CCC(=O)NCc2ccccc2Cl)cc1,304.10988,[M+H]+,20.0,val,COc1ccc(CCC(=O)NCc2ccccc2Cl)cc1 +467751,COc1ccc(CCC(=O)NCc2ccccc2Cl)cc1,304.10988,[M+H]+,60.0,val,COc1ccc(CCC(=O)NCc2ccccc2Cl)cc1 +467752,COc1ccc(CCC(=O)NCc2ccccc2Cl)cc1,304.10988,[M+H]+,30.0,val,COc1ccc(CCC(=O)NCc2ccccc2Cl)cc1 +467753,COc1ccc(CCC(=O)NCc2ccccc2Cl)cc1,304.10988,[M+H]+,20.0,val,COc1ccc(CCC(=O)NCc2ccccc2Cl)cc1 +467754,CN(C(=O)C(C)(C)Oc1ccc(Cl)cc1)c1ccccc1,304.10988,[M+H]+,20.0,val,CN(C(=O)C(C)(C)Oc1ccc(Cl)cc1)c1ccccc1 +467755,CN(C(=O)C(C)(C)Oc1ccc(Cl)cc1)c1ccccc1,304.10988,[M+H]+,20.0,val,CN(C(=O)C(C)(C)Oc1ccc(Cl)cc1)c1ccccc1 +467756,CN(C(=O)C(C)(C)Oc1ccc(Cl)cc1)c1ccccc1,304.10988,[M+H]+,60.0,val,CN(C(=O)C(C)(C)Oc1ccc(Cl)cc1)c1ccccc1 +467757,CN(C(=O)C(C)(C)Oc1ccc(Cl)cc1)c1ccccc1,304.10988,[M+H]+,30.0,val,CN(C(=O)C(C)(C)Oc1ccc(Cl)cc1)c1ccccc1 +467758,CN(C(=O)C(C)(C)Oc1ccc(Cl)cc1)c1ccccc1,304.10988,[M+H]+,20.0,val,CN(C(=O)C(C)(C)Oc1ccc(Cl)cc1)c1ccccc1 +467759,O=C(Nc1nnc(C2CCOCC2)s1)N[C@@H]1C[C@H]1c1c(F)cccc1F,379.10458,[M-H]-,20.0,val,O=C(Nc1nnc(C2CCOCC2)s1)N[C@@H]1C[C@H]1c1c(F)cccc1F +467760,O=C(Nc1nnc(C2CCOCC2)s1)N[C@@H]1C[C@H]1c1c(F)cccc1F,379.10458,[M-H]-,20.0,val,O=C(Nc1nnc(C2CCOCC2)s1)N[C@@H]1C[C@H]1c1c(F)cccc1F +467761,O=C(Nc1nnc(C2CCOCC2)s1)N[C@@H]1C[C@H]1c1c(F)cccc1F,379.10458,[M-H]-,60.0,val,O=C(Nc1nnc(C2CCOCC2)s1)N[C@@H]1C[C@H]1c1c(F)cccc1F +467762,O=C(Nc1nnc(C2CCOCC2)s1)N[C@@H]1C[C@H]1c1c(F)cccc1F,379.10458,[M-H]-,30.0,val,O=C(Nc1nnc(C2CCOCC2)s1)N[C@@H]1C[C@H]1c1c(F)cccc1F +467763,O=C(Nc1nnc(C2CCOCC2)s1)N[C@@H]1C[C@H]1c1c(F)cccc1F,379.10458,[M-H]-,20.0,val,O=C(Nc1nnc(C2CCOCC2)s1)N[C@@H]1C[C@H]1c1c(F)cccc1F +467764,O=C(Nc1nnc(C2CCOCC2)s1)N[C@@H]1C[C@H]1c1c(F)cccc1F,379.10458,[M-H]-,60.0,val,O=C(Nc1nnc(C2CCOCC2)s1)N[C@@H]1C[C@H]1c1c(F)cccc1F +467765,O=C(Nc1nnc(C2CCOCC2)s1)N[C@@H]1C[C@H]1c1c(F)cccc1F,379.10458,[M-H]-,30.0,val,O=C(Nc1nnc(C2CCOCC2)s1)N[C@@H]1C[C@H]1c1c(F)cccc1F +467766,O=C(Nc1nnc(C2CCOCC2)s1)N[C@@H]1C[C@H]1c1c(F)cccc1F,379.10458,[M-H]-,20.0,val,O=C(Nc1nnc(C2CCOCC2)s1)N[C@@H]1C[C@H]1c1c(F)cccc1F +467767,O=C(Nc1nnc(C2CCOCC2)s1)N[C@@H]1C[C@H]1c1c(F)cccc1F,415.08125,[M+Cl]-,20.0,val,O=C(Nc1nnc(C2CCOCC2)s1)N[C@@H]1C[C@H]1c1c(F)cccc1F +467768,O=C(Nc1nnc(C2CCOCC2)s1)N[C@@H]1C[C@H]1c1c(F)cccc1F,415.08125,[M+Cl]-,20.0,val,O=C(Nc1nnc(C2CCOCC2)s1)N[C@@H]1C[C@H]1c1c(F)cccc1F +467769,O=C(Nc1nnc(C2CCOCC2)s1)N[C@@H]1C[C@H]1c1c(F)cccc1F,415.08125,[M+Cl]-,60.0,val,O=C(Nc1nnc(C2CCOCC2)s1)N[C@@H]1C[C@H]1c1c(F)cccc1F +467770,O=C(Nc1nnc(C2CCOCC2)s1)N[C@@H]1C[C@H]1c1c(F)cccc1F,415.08125,[M+Cl]-,15.0,val,O=C(Nc1nnc(C2CCOCC2)s1)N[C@@H]1C[C@H]1c1c(F)cccc1F +467771,O=C(Nc1nnc(C2CCOCC2)s1)N[C@@H]1C[C@H]1c1c(F)cccc1F,415.08125,[M+Cl]-,20.0,val,O=C(Nc1nnc(C2CCOCC2)s1)N[C@@H]1C[C@H]1c1c(F)cccc1F +467772,O=C(Nc1nnc(C2CCOCC2)s1)N[C@@H]1C[C@H]1c1c(F)cccc1F,425.11006,[M+FA]-,20.0,val,O=C(Nc1nnc(C2CCOCC2)s1)N[C@@H]1C[C@H]1c1c(F)cccc1F +467773,O=C(Nc1nnc(C2CCOCC2)s1)N[C@@H]1C[C@H]1c1c(F)cccc1F,425.11006,[M+FA]-,20.0,val,O=C(Nc1nnc(C2CCOCC2)s1)N[C@@H]1C[C@H]1c1c(F)cccc1F +467774,O=C(Nc1nnc(C2CCOCC2)s1)N[C@@H]1C[C@H]1c1c(F)cccc1F,425.11006,[M+FA]-,60.0,val,O=C(Nc1nnc(C2CCOCC2)s1)N[C@@H]1C[C@H]1c1c(F)cccc1F +467775,O=C(Nc1nnc(C2CCOCC2)s1)N[C@@H]1C[C@H]1c1c(F)cccc1F,425.11006,[M+FA]-,20.0,val,O=C(Nc1nnc(C2CCOCC2)s1)N[C@@H]1C[C@H]1c1c(F)cccc1F +467776,O=C(Nc1nnc(C2CCOCC2)s1)N[C@@H]1C[C@H]1c1c(F)cccc1F,379.10458,[M-H]-,20.0,val,O=C(Nc1nnc(C2CCOCC2)s1)N[C@@H]1C[C@H]1c1c(F)cccc1F +467777,O=C(Nc1nnc(C2CCOCC2)s1)N[C@@H]1C[C@H]1c1c(F)cccc1F,379.10458,[M-H]-,20.0,val,O=C(Nc1nnc(C2CCOCC2)s1)N[C@@H]1C[C@H]1c1c(F)cccc1F +467778,O=C(Nc1nnc(C2CCOCC2)s1)N[C@@H]1C[C@H]1c1c(F)cccc1F,379.10458,[M-H]-,60.0,val,O=C(Nc1nnc(C2CCOCC2)s1)N[C@@H]1C[C@H]1c1c(F)cccc1F +467779,O=C(Nc1nnc(C2CCOCC2)s1)N[C@@H]1C[C@H]1c1c(F)cccc1F,379.10458,[M-H]-,30.0,val,O=C(Nc1nnc(C2CCOCC2)s1)N[C@@H]1C[C@H]1c1c(F)cccc1F +467780,O=C(Nc1nnc(C2CCOCC2)s1)N[C@@H]1C[C@H]1c1c(F)cccc1F,379.10458,[M-H]-,20.0,val,O=C(Nc1nnc(C2CCOCC2)s1)N[C@@H]1C[C@H]1c1c(F)cccc1F +467781,O=C(Nc1nnc(C2CCOCC2)s1)N[C@@H]1C[C@H]1c1c(F)cccc1F,379.10458,[M-H]-,60.0,val,O=C(Nc1nnc(C2CCOCC2)s1)N[C@@H]1C[C@H]1c1c(F)cccc1F +467782,O=C(Nc1nnc(C2CCOCC2)s1)N[C@@H]1C[C@H]1c1c(F)cccc1F,379.10458,[M-H]-,30.0,val,O=C(Nc1nnc(C2CCOCC2)s1)N[C@@H]1C[C@H]1c1c(F)cccc1F +467783,O=C(Nc1nnc(C2CCOCC2)s1)N[C@@H]1C[C@H]1c1c(F)cccc1F,379.10458,[M-H]-,20.0,val,O=C(Nc1nnc(C2CCOCC2)s1)N[C@@H]1C[C@H]1c1c(F)cccc1F +467784,O=C(Nc1nnc(C2CCOCC2)s1)N[C@@H]1C[C@H]1c1c(F)cccc1F,415.08125,[M+Cl]-,20.0,val,O=C(Nc1nnc(C2CCOCC2)s1)N[C@@H]1C[C@H]1c1c(F)cccc1F +467785,O=C(Nc1nnc(C2CCOCC2)s1)N[C@@H]1C[C@H]1c1c(F)cccc1F,415.08125,[M+Cl]-,20.0,val,O=C(Nc1nnc(C2CCOCC2)s1)N[C@@H]1C[C@H]1c1c(F)cccc1F +467786,O=C(Nc1nnc(C2CCOCC2)s1)N[C@@H]1C[C@H]1c1c(F)cccc1F,415.08125,[M+Cl]-,60.0,val,O=C(Nc1nnc(C2CCOCC2)s1)N[C@@H]1C[C@H]1c1c(F)cccc1F +467787,O=C(Nc1nnc(C2CCOCC2)s1)N[C@@H]1C[C@H]1c1c(F)cccc1F,415.08125,[M+Cl]-,15.0,val,O=C(Nc1nnc(C2CCOCC2)s1)N[C@@H]1C[C@H]1c1c(F)cccc1F +467788,O=C(Nc1nnc(C2CCOCC2)s1)N[C@@H]1C[C@H]1c1c(F)cccc1F,415.08125,[M+Cl]-,20.0,val,O=C(Nc1nnc(C2CCOCC2)s1)N[C@@H]1C[C@H]1c1c(F)cccc1F +467789,O=C(Nc1nnc(C2CCOCC2)s1)N[C@@H]1C[C@H]1c1c(F)cccc1F,425.11006,[M+FA]-,20.0,val,O=C(Nc1nnc(C2CCOCC2)s1)N[C@@H]1C[C@H]1c1c(F)cccc1F +467790,O=C(Nc1nnc(C2CCOCC2)s1)N[C@@H]1C[C@H]1c1c(F)cccc1F,425.11006,[M+FA]-,20.0,val,O=C(Nc1nnc(C2CCOCC2)s1)N[C@@H]1C[C@H]1c1c(F)cccc1F +467791,O=C(Nc1nnc(C2CCOCC2)s1)N[C@@H]1C[C@H]1c1c(F)cccc1F,425.11006,[M+FA]-,60.0,val,O=C(Nc1nnc(C2CCOCC2)s1)N[C@@H]1C[C@H]1c1c(F)cccc1F +467792,O=C(Nc1nnc(C2CCOCC2)s1)N[C@@H]1C[C@H]1c1c(F)cccc1F,425.11006,[M+FA]-,15.0,val,O=C(Nc1nnc(C2CCOCC2)s1)N[C@@H]1C[C@H]1c1c(F)cccc1F +467793,O=C(Nc1nnc(C2CCOCC2)s1)N[C@@H]1C[C@H]1c1c(F)cccc1F,425.11006,[M+FA]-,20.0,val,O=C(Nc1nnc(C2CCOCC2)s1)N[C@@H]1C[C@H]1c1c(F)cccc1F +467794,O=C(Nc1nnc(C2CCOCC2)s1)N[C@@H]1C[C@H]1c1c(F)cccc1F,381.11913,[M+H]+,20.0,val,O=C(Nc1nnc(C2CCOCC2)s1)N[C@@H]1C[C@H]1c1c(F)cccc1F +467795,O=C(Nc1nnc(C2CCOCC2)s1)N[C@@H]1C[C@H]1c1c(F)cccc1F,381.11913,[M+H]+,20.0,val,O=C(Nc1nnc(C2CCOCC2)s1)N[C@@H]1C[C@H]1c1c(F)cccc1F +467796,O=C(Nc1nnc(C2CCOCC2)s1)N[C@@H]1C[C@H]1c1c(F)cccc1F,381.11913,[M+H]+,30.0,val,O=C(Nc1nnc(C2CCOCC2)s1)N[C@@H]1C[C@H]1c1c(F)cccc1F +467797,O=C(Nc1nnc(C2CCOCC2)s1)N[C@@H]1C[C@H]1c1c(F)cccc1F,381.11913,[M+H]+,60.0,val,O=C(Nc1nnc(C2CCOCC2)s1)N[C@@H]1C[C@H]1c1c(F)cccc1F +467798,O=C(Nc1nnc(C2CCOCC2)s1)N[C@@H]1C[C@H]1c1c(F)cccc1F,381.11913,[M+H]+,15.0,val,O=C(Nc1nnc(C2CCOCC2)s1)N[C@@H]1C[C@H]1c1c(F)cccc1F +467799,O=C(Nc1nnc(C2CCOCC2)s1)N[C@@H]1C[C@H]1c1c(F)cccc1F,381.11913,[M+H]+,20.0,val,O=C(Nc1nnc(C2CCOCC2)s1)N[C@@H]1C[C@H]1c1c(F)cccc1F +467800,O=C(Nc1nnc(C2CCOCC2)s1)N[C@@H]1C[C@H]1c1c(F)cccc1F,381.11913,[M+H]+,60.0,val,O=C(Nc1nnc(C2CCOCC2)s1)N[C@@H]1C[C@H]1c1c(F)cccc1F +467801,O=C(Nc1nnc(C2CCOCC2)s1)N[C@@H]1C[C@H]1c1c(F)cccc1F,381.11913,[M+H]+,20.0,val,O=C(Nc1nnc(C2CCOCC2)s1)N[C@@H]1C[C@H]1c1c(F)cccc1F +467802,FC(F)(F)c1cc(N2CCN(C3COC3)CC2)nc(-c2cnccc2)n1,366.15362,[M+H]+,20.0,val,FC(F)(F)c1cc(N2CCN(C3COC3)CC2)nc(-c2cccnc2)n1 +467803,FC(F)(F)c1cc(N2CCN(C3COC3)CC2)nc(-c2cnccc2)n1,366.15362,[M+H]+,20.0,val,FC(F)(F)c1cc(N2CCN(C3COC3)CC2)nc(-c2cccnc2)n1 +467804,FC(F)(F)c1cc(N2CCN(C3COC3)CC2)nc(-c2cnccc2)n1,366.15362,[M+H]+,60.0,val,FC(F)(F)c1cc(N2CCN(C3COC3)CC2)nc(-c2cccnc2)n1 +467805,FC(F)(F)c1cc(N2CCN(C3COC3)CC2)nc(-c2cnccc2)n1,366.15362,[M+H]+,20.0,val,FC(F)(F)c1cc(N2CCN(C3COC3)CC2)nc(-c2cccnc2)n1 +467806,FC(F)(F)c1cc(N2CCN(C3COC3)CC2)nc(-c2cnccc2)n1,366.15362,[M+H]+,45.0,val,FC(F)(F)c1cc(N2CCN(C3COC3)CC2)nc(-c2cccnc2)n1 +467807,FC(F)(F)c1cc(N2CCN(C3COC3)CC2)nc(-c2cnccc2)n1,366.15362,[M+H]+,60.0,val,FC(F)(F)c1cc(N2CCN(C3COC3)CC2)nc(-c2cccnc2)n1 +467808,FC(F)(F)c1cc(N2CCN(C3COC3)CC2)nc(-c2cnccc2)n1,366.15362,[M+H]+,20.0,val,FC(F)(F)c1cc(N2CCN(C3COC3)CC2)nc(-c2cccnc2)n1 +467809,FC(F)(F)c1cc(N2CCN(C3COC3)CC2)nc(-c2cnccc2)n1,366.15362,[M+H]+,45.0,val,FC(F)(F)c1cc(N2CCN(C3COC3)CC2)nc(-c2cccnc2)n1 +467810,O=C(c1cn(-c2ccccc2C(F)(F)F)nn1)N1CCN2CCCC2C1,366.15362,[M+H]+,20.0,val,O=C(c1cn(-c2ccccc2C(F)(F)F)nn1)N1CCN2CCCC2C1 +467811,O=C(c1cn(-c2ccccc2C(F)(F)F)nn1)N1CCN2CCCC2C1,366.15362,[M+H]+,20.0,val,O=C(c1cn(-c2ccccc2C(F)(F)F)nn1)N1CCN2CCCC2C1 +467812,O=C(c1cn(-c2ccccc2C(F)(F)F)nn1)N1CCN2CCCC2C1,366.15362,[M+H]+,60.0,val,O=C(c1cn(-c2ccccc2C(F)(F)F)nn1)N1CCN2CCCC2C1 +467813,O=C(c1cn(-c2ccccc2C(F)(F)F)nn1)N1CCN2CCCC2C1,366.15362,[M+H]+,30.0,val,O=C(c1cn(-c2ccccc2C(F)(F)F)nn1)N1CCN2CCCC2C1 +467814,O=C(c1cn(-c2ccccc2C(F)(F)F)nn1)N1CCN2CCCC2C1,366.15362,[M+H]+,20.0,val,O=C(c1cn(-c2ccccc2C(F)(F)F)nn1)N1CCN2CCCC2C1 +467815,O=C(c1cn(-c2ccccc2C(F)(F)F)nn1)N1CCN2CCCC2C1,366.15362,[M+H]+,60.0,val,O=C(c1cn(-c2ccccc2C(F)(F)F)nn1)N1CCN2CCCC2C1 +467816,O=C(c1cn(-c2ccccc2C(F)(F)F)nn1)N1CCN2CCCC2C1,366.15362,[M+H]+,30.0,val,O=C(c1cn(-c2ccccc2C(F)(F)F)nn1)N1CCN2CCCC2C1 +467817,O=C(c1cn(-c2ccccc2C(F)(F)F)nn1)N1CCN2CCCC2C1,366.15362,[M+H]+,20.0,val,O=C(c1cn(-c2ccccc2C(F)(F)F)nn1)N1CCN2CCCC2C1 +467818,CN1CCN(c2ncc(NC(=O)c3ccc(C(F)(F)F)cc3)cn2)CC1,364.13907,[M-H]-,20.0,val,CN1CCN(c2ncc(NC(=O)c3ccc(C(F)(F)F)cc3)cn2)CC1 +467819,CN1CCN(c2ncc(NC(=O)c3ccc(C(F)(F)F)cc3)cn2)CC1,364.13907,[M-H]-,20.0,val,CN1CCN(c2ncc(NC(=O)c3ccc(C(F)(F)F)cc3)cn2)CC1 +467820,CN1CCN(c2ncc(NC(=O)c3ccc(C(F)(F)F)cc3)cn2)CC1,364.13907,[M-H]-,60.0,val,CN1CCN(c2ncc(NC(=O)c3ccc(C(F)(F)F)cc3)cn2)CC1 +467821,CN1CCN(c2ncc(NC(=O)c3ccc(C(F)(F)F)cc3)cn2)CC1,364.13907,[M-H]-,20.0,val,CN1CCN(c2ncc(NC(=O)c3ccc(C(F)(F)F)cc3)cn2)CC1 +467822,CN1CCN(c2ncc(NC(=O)c3ccc(C(F)(F)F)cc3)cn2)CC1,364.13907,[M-H]-,60.0,val,CN1CCN(c2ncc(NC(=O)c3ccc(C(F)(F)F)cc3)cn2)CC1 +467823,CN1CCN(c2ncc(NC(=O)c3ccc(C(F)(F)F)cc3)cn2)CC1,400.11575,[M+Cl]-,20.0,val,CN1CCN(c2ncc(NC(=O)c3ccc(C(F)(F)F)cc3)cn2)CC1 +467824,CN1CCN(c2ncc(NC(=O)c3ccc(C(F)(F)F)cc3)cn2)CC1,400.11575,[M+Cl]-,20.0,val,CN1CCN(c2ncc(NC(=O)c3ccc(C(F)(F)F)cc3)cn2)CC1 +467825,CN1CCN(c2ncc(NC(=O)c3ccc(C(F)(F)F)cc3)cn2)CC1,400.11575,[M+Cl]-,60.0,val,CN1CCN(c2ncc(NC(=O)c3ccc(C(F)(F)F)cc3)cn2)CC1 +467826,CN1CCN(c2ncc(NC(=O)c3ccc(C(F)(F)F)cc3)cn2)CC1,400.11575,[M+Cl]-,15.0,val,CN1CCN(c2ncc(NC(=O)c3ccc(C(F)(F)F)cc3)cn2)CC1 +467827,CN1CCN(c2ncc(NC(=O)c3ccc(C(F)(F)F)cc3)cn2)CC1,400.11575,[M+Cl]-,20.0,val,CN1CCN(c2ncc(NC(=O)c3ccc(C(F)(F)F)cc3)cn2)CC1 +467828,CN1CCN(c2ncc(NC(=O)c3ccc(C(F)(F)F)cc3)cn2)CC1,366.15362,[M+H]+,15.0,val,CN1CCN(c2ncc(NC(=O)c3ccc(C(F)(F)F)cc3)cn2)CC1 +467829,CN1CCN(c2ncc(NC(=O)c3ccc(C(F)(F)F)cc3)cn2)CC1,366.15362,[M+H]+,15.0,val,CN1CCN(c2ncc(NC(=O)c3ccc(C(F)(F)F)cc3)cn2)CC1 +467830,CN1CCN(c2ncc(NC(=O)c3ccc(C(F)(F)F)cc3)cn2)CC1,366.15362,[M+H]+,20.0,val,CN1CCN(c2ncc(NC(=O)c3ccc(C(F)(F)F)cc3)cn2)CC1 +467831,CN1CCN(c2ncc(NC(=O)c3ccc(C(F)(F)F)cc3)cn2)CC1,366.15362,[M+H]+,60.0,val,CN1CCN(c2ncc(NC(=O)c3ccc(C(F)(F)F)cc3)cn2)CC1 +467832,CN1CCN(c2ncc(NC(=O)c3ccc(C(F)(F)F)cc3)cn2)CC1,366.15362,[M+H]+,15.0,val,CN1CCN(c2ncc(NC(=O)c3ccc(C(F)(F)F)cc3)cn2)CC1 +467833,CN1CCN(c2ncc(NC(=O)c3ccc(C(F)(F)F)cc3)cn2)CC1,366.15362,[M+H]+,45.0,val,CN1CCN(c2ncc(NC(=O)c3ccc(C(F)(F)F)cc3)cn2)CC1 +467834,CN1CCN(c2ncc(NC(=O)c3ccc(C(F)(F)F)cc3)cn2)CC1,366.15362,[M+H]+,20.0,val,CN1CCN(c2ncc(NC(=O)c3ccc(C(F)(F)F)cc3)cn2)CC1 +467835,CN1CCN(c2ncc(NC(=O)c3ccc(C(F)(F)F)cc3)cn2)CC1,366.15362,[M+H]+,60.0,val,CN1CCN(c2ncc(NC(=O)c3ccc(C(F)(F)F)cc3)cn2)CC1 +467836,FC(F)(F)c1cccc(-c2ccc(CNCC3CCCO3)o2)c1,326.13624,[M+H]+,20.0,val,FC(F)(F)c1cccc(-c2ccc(CNCC3CCCO3)o2)c1 +467837,FC(F)(F)c1cccc(-c2ccc(CNCC3CCCO3)o2)c1,326.13624,[M+H]+,20.0,val,FC(F)(F)c1cccc(-c2ccc(CNCC3CCCO3)o2)c1 +467838,FC(F)(F)c1cccc(-c2ccc(CNCC3CCCO3)o2)c1,326.13624,[M+H]+,60.0,val,FC(F)(F)c1cccc(-c2ccc(CNCC3CCCO3)o2)c1 +467839,FC(F)(F)c1cccc(-c2ccc(CNCC3CCCO3)o2)c1,326.13624,[M+H]+,15.0,val,FC(F)(F)c1cccc(-c2ccc(CNCC3CCCO3)o2)c1 +467840,FC(F)(F)c1cccc(-c2ccc(CNCC3CCCO3)o2)c1,326.13624,[M+H]+,20.0,val,FC(F)(F)c1cccc(-c2ccc(CNCC3CCCO3)o2)c1 +467841,CC(O)(CNC(=O)CCc1ccc(C(F)(F)F)cc1)c1ccco1,340.1166,[M-H]-,20.0,val,CC(O)(CNC(=O)CCc1ccc(C(F)(F)F)cc1)c1ccco1 +467842,CC(O)(CNC(=O)CCc1ccc(C(F)(F)F)cc1)c1ccco1,340.1166,[M-H]-,20.0,val,CC(O)(CNC(=O)CCc1ccc(C(F)(F)F)cc1)c1ccco1 +467843,CC(O)(CNC(=O)CCc1ccc(C(F)(F)F)cc1)c1ccco1,340.1166,[M-H]-,60.0,val,CC(O)(CNC(=O)CCc1ccc(C(F)(F)F)cc1)c1ccco1 +467844,CC(O)(CNC(=O)CCc1ccc(C(F)(F)F)cc1)c1ccco1,340.1166,[M-H]-,30.0,val,CC(O)(CNC(=O)CCc1ccc(C(F)(F)F)cc1)c1ccco1 +467845,CC(O)(CNC(=O)CCc1ccc(C(F)(F)F)cc1)c1ccco1,340.1166,[M-H]-,20.0,val,CC(O)(CNC(=O)CCc1ccc(C(F)(F)F)cc1)c1ccco1 +467846,CC(O)(CNC(=O)CCc1ccc(C(F)(F)F)cc1)c1ccco1,376.09328,[M+Cl]-,20.0,val,CC(O)(CNC(=O)CCc1ccc(C(F)(F)F)cc1)c1ccco1 +467847,CC(O)(CNC(=O)CCc1ccc(C(F)(F)F)cc1)c1ccco1,376.09328,[M+Cl]-,20.0,val,CC(O)(CNC(=O)CCc1ccc(C(F)(F)F)cc1)c1ccco1 +467848,CC(O)(CNC(=O)CCc1ccc(C(F)(F)F)cc1)c1ccco1,376.09328,[M+Cl]-,15.0,val,CC(O)(CNC(=O)CCc1ccc(C(F)(F)F)cc1)c1ccco1 +467849,CC(O)(CNC(=O)CCc1ccc(C(F)(F)F)cc1)c1ccco1,376.09328,[M+Cl]-,20.0,val,CC(O)(CNC(=O)CCc1ccc(C(F)(F)F)cc1)c1ccco1 +467850,CC(O)(CNC(=O)CCc1ccc(C(F)(F)F)cc1)c1ccco1,386.12208,[M+FA]-,20.0,val,CC(O)(CNC(=O)CCc1ccc(C(F)(F)F)cc1)c1ccco1 +467851,CC(O)(CNC(=O)CCc1ccc(C(F)(F)F)cc1)c1ccco1,386.12208,[M+FA]-,20.0,val,CC(O)(CNC(=O)CCc1ccc(C(F)(F)F)cc1)c1ccco1 +467852,CC(O)(CNC(=O)CCc1ccc(C(F)(F)F)cc1)c1ccco1,386.12208,[M+FA]-,60.0,val,CC(O)(CNC(=O)CCc1ccc(C(F)(F)F)cc1)c1ccco1 +467853,CC(O)(CNC(=O)CCc1ccc(C(F)(F)F)cc1)c1ccco1,386.12208,[M+FA]-,15.0,val,CC(O)(CNC(=O)CCc1ccc(C(F)(F)F)cc1)c1ccco1 +467854,CC(O)(CNC(=O)CCc1ccc(C(F)(F)F)cc1)c1ccco1,386.12208,[M+FA]-,20.0,val,CC(O)(CNC(=O)CCc1ccc(C(F)(F)F)cc1)c1ccco1 +467855,CC(O)(CNC(=O)CCc1ccc(C(F)(F)F)cc1)c1ccco1,386.12208,[M+FA]-,20.0,val,CC(O)(CNC(=O)CCc1ccc(C(F)(F)F)cc1)c1ccco1 +467856,CC(O)(CNC(=O)CCc1ccc(C(F)(F)F)cc1)c1ccco1,386.12208,[M+FA]-,15.0,val,CC(O)(CNC(=O)CCc1ccc(C(F)(F)F)cc1)c1ccco1 +467857,CC(O)(CNC(=O)CCc1ccc(C(F)(F)F)cc1)c1ccco1,386.12208,[M+FA]-,60.0,val,CC(O)(CNC(=O)CCc1ccc(C(F)(F)F)cc1)c1ccco1 +467858,CC(O)(CNC(=O)CCc1ccc(C(F)(F)F)cc1)c1ccco1,324.12059,[M+H-H2O]+,20.0,val,CC(O)(CNC(=O)CCc1ccc(C(F)(F)F)cc1)c1ccco1 +467859,CC(O)(CNC(=O)CCc1ccc(C(F)(F)F)cc1)c1ccco1,324.12059,[M+H-H2O]+,20.0,val,CC(O)(CNC(=O)CCc1ccc(C(F)(F)F)cc1)c1ccco1 +467860,CC(O)(CNC(=O)CCc1ccc(C(F)(F)F)cc1)c1ccco1,324.12059,[M+H-H2O]+,60.0,val,CC(O)(CNC(=O)CCc1ccc(C(F)(F)F)cc1)c1ccco1 +467861,CC(O)(CNC(=O)CCc1ccc(C(F)(F)F)cc1)c1ccco1,324.12059,[M+H-H2O]+,30.0,val,CC(O)(CNC(=O)CCc1ccc(C(F)(F)F)cc1)c1ccco1 +467862,CC(O)(CNC(=O)CCc1ccc(C(F)(F)F)cc1)c1ccco1,324.12059,[M+H-H2O]+,20.0,val,CC(O)(CNC(=O)CCc1ccc(C(F)(F)F)cc1)c1ccco1 +467863,CC(O)(CNC(=O)CCc1ccc(C(F)(F)F)cc1)c1ccco1,324.12059,[M+H-H2O]+,20.0,val,CC(O)(CNC(=O)CCc1ccc(C(F)(F)F)cc1)c1ccco1 +467864,CC(O)(CNC(=O)CCc1ccc(C(F)(F)F)cc1)c1ccco1,324.12059,[M+H-H2O]+,30.0,val,CC(O)(CNC(=O)CCc1ccc(C(F)(F)F)cc1)c1ccco1 +467865,CC(O)(CNC(=O)CCc1ccc(C(F)(F)F)cc1)c1ccco1,324.12059,[M+H-H2O]+,60.0,val,CC(O)(CNC(=O)CCc1ccc(C(F)(F)F)cc1)c1ccco1 +467866,Cn1ncc2c1ncn(CC(=O)N1CCN(c3cc(F)cnc3)CC1)c2=O,372.15788,[M+H]+,20.0,val,Cn1ncc2c(=O)n(CC(=O)N3CCN(c4cncc(F)c4)CC3)cnc21 +467867,Cn1ncc2c1ncn(CC(=O)N1CCN(c3cc(F)cnc3)CC1)c2=O,372.15788,[M+H]+,20.0,val,Cn1ncc2c(=O)n(CC(=O)N3CCN(c4cncc(F)c4)CC3)cnc21 +467868,Cn1ncc2c1ncn(CC(=O)N1CCN(c3cc(F)cnc3)CC1)c2=O,372.15788,[M+H]+,60.0,val,Cn1ncc2c(=O)n(CC(=O)N3CCN(c4cncc(F)c4)CC3)cnc21 +467869,Cn1ncc2c1ncn(CC(=O)N1CCN(c3cc(F)cnc3)CC1)c2=O,372.15788,[M+H]+,30.0,val,Cn1ncc2c(=O)n(CC(=O)N3CCN(c4cncc(F)c4)CC3)cnc21 +467870,Cn1ncc2c1ncn(CC(=O)N1CCN(c3cc(F)cnc3)CC1)c2=O,372.15788,[M+H]+,20.0,val,Cn1ncc2c(=O)n(CC(=O)N3CCN(c4cncc(F)c4)CC3)cnc21 +467871,Cc1ccc(S(=O)(=O)N2CCC[C@H]2c2ccc(F)cc2)cc1,320.1115,[M+H]+,20.0,val,Cc1ccc(S(=O)(=O)N2CCC[C@H]2c2ccc(F)cc2)cc1 +467872,Cc1ccc(S(=O)(=O)N2CCC[C@H]2c2ccc(F)cc2)cc1,320.1115,[M+H]+,20.0,val,Cc1ccc(S(=O)(=O)N2CCC[C@H]2c2ccc(F)cc2)cc1 +467873,Cc1ccc(S(=O)(=O)N2CCC[C@H]2c2ccc(F)cc2)cc1,320.1115,[M+H]+,15.0,val,Cc1ccc(S(=O)(=O)N2CCC[C@H]2c2ccc(F)cc2)cc1 +467874,Cc1ccc(S(=O)(=O)N2CCC[C@H]2c2ccc(F)cc2)cc1,320.1115,[M+H]+,60.0,val,Cc1ccc(S(=O)(=O)N2CCC[C@H]2c2ccc(F)cc2)cc1 +467875,Cc1ccc(S(=O)(=O)N2CCC[C@H]2c2ccc(F)cc2)cc1,320.1115,[M+H]+,30.0,val,Cc1ccc(S(=O)(=O)N2CCC[C@H]2c2ccc(F)cc2)cc1 +467876,Cc1ccc(S(=O)(=O)N2CCC[C@H]2c2ccc(F)cc2)cc1,320.1115,[M+H]+,20.0,val,Cc1ccc(S(=O)(=O)N2CCC[C@H]2c2ccc(F)cc2)cc1 +467877,Cc1ccc(S(=O)(=O)N2CCC[C@H]2c2ccc(F)cc2)cc1,320.1115,[M+H]+,60.0,val,Cc1ccc(S(=O)(=O)N2CCC[C@H]2c2ccc(F)cc2)cc1 +467878,Cc1ccc(S(=O)(=O)N2CCC[C@H]2c2ccc(F)cc2)cc1,320.1115,[M+H]+,20.0,val,Cc1ccc(S(=O)(=O)N2CCC[C@H]2c2ccc(F)cc2)cc1 +467879,O=C(NCc1ccc(F)cc1)C1(c2cccs2)CCOCC1,318.09695,[M-H]-,20.0,val,O=C(NCc1ccc(F)cc1)C1(c2cccs2)CCOCC1 +467880,O=C(NCc1ccc(F)cc1)C1(c2cccs2)CCOCC1,318.09695,[M-H]-,20.0,val,O=C(NCc1ccc(F)cc1)C1(c2cccs2)CCOCC1 +467881,O=C(NCc1ccc(F)cc1)C1(c2cccs2)CCOCC1,318.09695,[M-H]-,30.0,val,O=C(NCc1ccc(F)cc1)C1(c2cccs2)CCOCC1 +467882,O=C(NCc1ccc(F)cc1)C1(c2cccs2)CCOCC1,318.09695,[M-H]-,20.0,val,O=C(NCc1ccc(F)cc1)C1(c2cccs2)CCOCC1 +467883,O=C(NCc1ccc(F)cc1)C1(c2cccs2)CCOCC1,364.10243,[M+FA]-,20.0,val,O=C(NCc1ccc(F)cc1)C1(c2cccs2)CCOCC1 +467884,O=C(NCc1ccc(F)cc1)C1(c2cccs2)CCOCC1,364.10243,[M+FA]-,20.0,val,O=C(NCc1ccc(F)cc1)C1(c2cccs2)CCOCC1 +467885,O=C(NCc1ccc(F)cc1)C1(c2cccs2)CCOCC1,364.10243,[M+FA]-,60.0,val,O=C(NCc1ccc(F)cc1)C1(c2cccs2)CCOCC1 +467886,O=C(NCc1ccc(F)cc1)C1(c2cccs2)CCOCC1,364.10243,[M+FA]-,15.0,val,O=C(NCc1ccc(F)cc1)C1(c2cccs2)CCOCC1 +467887,O=C(NCc1ccc(F)cc1)C1(c2cccs2)CCOCC1,364.10243,[M+FA]-,20.0,val,O=C(NCc1ccc(F)cc1)C1(c2cccs2)CCOCC1 +467888,O=C(NCC1(c2ccc(F)cc2)CCOCC1)c1ccsc1,318.09695,[M-H]-,45.0,val,O=C(NCC1(c2ccc(F)cc2)CCOCC1)c1ccsc1 +467889,O=C(NCC1(c2ccc(F)cc2)CCOCC1)c1ccsc1,354.07363,[M+Cl]-,20.0,val,O=C(NCC1(c2ccc(F)cc2)CCOCC1)c1ccsc1 +467890,O=C(NCC1(c2ccc(F)cc2)CCOCC1)c1ccsc1,354.07363,[M+Cl]-,20.0,val,O=C(NCC1(c2ccc(F)cc2)CCOCC1)c1ccsc1 +467891,O=C(NCC1(c2ccc(F)cc2)CCOCC1)c1ccsc1,354.07363,[M+Cl]-,30.0,val,O=C(NCC1(c2ccc(F)cc2)CCOCC1)c1ccsc1 +467892,O=C(NCC1(c2ccc(F)cc2)CCOCC1)c1ccsc1,354.07363,[M+Cl]-,60.0,val,O=C(NCC1(c2ccc(F)cc2)CCOCC1)c1ccsc1 +467893,O=C(NCC1(c2ccc(F)cc2)CCOCC1)c1ccsc1,354.07363,[M+Cl]-,15.0,val,O=C(NCC1(c2ccc(F)cc2)CCOCC1)c1ccsc1 +467894,O=C(NCC1(c2ccc(F)cc2)CCOCC1)c1ccsc1,354.07363,[M+Cl]-,20.0,val,O=C(NCC1(c2ccc(F)cc2)CCOCC1)c1ccsc1 +467895,O=C(NCC1(c2ccc(F)cc2)CCOCC1)c1ccsc1,354.07363,[M+Cl]-,20.0,val,O=C(NCC1(c2ccc(F)cc2)CCOCC1)c1ccsc1 +467896,O=C(NCC1(c2ccc(F)cc2)CCOCC1)c1ccsc1,354.07363,[M+Cl]-,60.0,val,O=C(NCC1(c2ccc(F)cc2)CCOCC1)c1ccsc1 +467897,O=C(NCc1ccc(F)cc1)C1(c2cccs2)CCOCC1,320.1115,[M+H]+,20.0,val,O=C(NCc1ccc(F)cc1)C1(c2cccs2)CCOCC1 +467898,O=C(NCc1ccc(F)cc1)C1(c2cccs2)CCOCC1,320.1115,[M+H]+,20.0,val,O=C(NCc1ccc(F)cc1)C1(c2cccs2)CCOCC1 +467899,O=C(NCc1ccc(F)cc1)C1(c2cccs2)CCOCC1,320.1115,[M+H]+,60.0,val,O=C(NCc1ccc(F)cc1)C1(c2cccs2)CCOCC1 +467900,O=C(NCc1ccc(F)cc1)C1(c2cccs2)CCOCC1,320.1115,[M+H]+,30.0,val,O=C(NCc1ccc(F)cc1)C1(c2cccs2)CCOCC1 +467901,O=C(NCc1ccc(F)cc1)C1(c2cccs2)CCOCC1,320.1115,[M+H]+,20.0,val,O=C(NCc1ccc(F)cc1)C1(c2cccs2)CCOCC1 +467902,Cc1ccc(C(=O)N2CCSC(c3ccco3)CC2)cc1F,320.1115,[M+H]+,20.0,val,Cc1ccc(C(=O)N2CCSC(c3ccco3)CC2)cc1F +467903,Cc1ccc(C(=O)N2CCSC(c3ccco3)CC2)cc1F,320.1115,[M+H]+,20.0,val,Cc1ccc(C(=O)N2CCSC(c3ccco3)CC2)cc1F +467904,Cc1ccc(C(=O)N2CCSC(c3ccco3)CC2)cc1F,320.1115,[M+H]+,60.0,val,Cc1ccc(C(=O)N2CCSC(c3ccco3)CC2)cc1F +467905,Cc1ccc(C(=O)N2CCSC(c3ccco3)CC2)cc1F,320.1115,[M+H]+,15.0,val,Cc1ccc(C(=O)N2CCSC(c3ccco3)CC2)cc1F +467906,Cc1ccc(C(=O)N2CCSC(c3ccco3)CC2)cc1F,320.1115,[M+H]+,20.0,val,Cc1ccc(C(=O)N2CCSC(c3ccco3)CC2)cc1F +467907,Cc1ccc(C(=O)N2CCSC(c3ccco3)CC2)cc1F,320.1115,[M+H]+,60.0,val,Cc1ccc(C(=O)N2CCSC(c3ccco3)CC2)cc1F +467908,Cc1ccc(C(=O)N2CCSC(c3ccco3)CC2)cc1F,320.1115,[M+H]+,20.0,val,Cc1ccc(C(=O)N2CCSC(c3ccco3)CC2)cc1F +467909,Cc1ccc(C(=O)N2CCSC(c3ccco3)CC2)cc1F,320.1115,[M+H]+,15.0,val,Cc1ccc(C(=O)N2CCSC(c3ccco3)CC2)cc1F +467910,O=C(NCC1(c2ccc(F)cc2)CCOCC1)c1ccsc1,320.1115,[M+H]+,20.0,val,O=C(NCC1(c2ccc(F)cc2)CCOCC1)c1ccsc1 +467911,O=C(NCC1(c2ccc(F)cc2)CCOCC1)c1ccsc1,320.1115,[M+H]+,20.0,val,O=C(NCC1(c2ccc(F)cc2)CCOCC1)c1ccsc1 +467912,O=C(NCC1(c2ccc(F)cc2)CCOCC1)c1ccsc1,320.1115,[M+H]+,60.0,val,O=C(NCC1(c2ccc(F)cc2)CCOCC1)c1ccsc1 +467913,O=C(NCC1(c2ccc(F)cc2)CCOCC1)c1ccsc1,320.1115,[M+H]+,30.0,val,O=C(NCC1(c2ccc(F)cc2)CCOCC1)c1ccsc1 +467914,O=C(NCC1(c2ccc(F)cc2)CCOCC1)c1ccsc1,320.1115,[M+H]+,20.0,val,O=C(NCC1(c2ccc(F)cc2)CCOCC1)c1ccsc1 +467915,COc1ccc(C(=O)NC2(c3cccs3)CCCC2)cc1F,320.1115,[M+H]+,20.0,val,COc1ccc(C(=O)NC2(c3cccs3)CCCC2)cc1F +467916,COc1ccc(C(=O)NC2(c3cccs3)CCCC2)cc1F,320.1115,[M+H]+,20.0,val,COc1ccc(C(=O)NC2(c3cccs3)CCCC2)cc1F +467917,COc1ccc(C(=O)NC2(c3cccs3)CCCC2)cc1F,320.1115,[M+H]+,60.0,val,COc1ccc(C(=O)NC2(c3cccs3)CCCC2)cc1F +467918,COc1ccc(C(=O)NC2(c3cccs3)CCCC2)cc1F,320.1115,[M+H]+,30.0,val,COc1ccc(C(=O)NC2(c3cccs3)CCCC2)cc1F +467919,COc1ccc(C(=O)NC2(c3cccs3)CCCC2)cc1F,320.1115,[M+H]+,20.0,val,COc1ccc(C(=O)NC2(c3cccs3)CCCC2)cc1F +467920,COc1ccc(C(=O)NCC2(O)CCCc3occc32)cc1F,318.11471,[M-H]-,20.0,val,COc1ccc(C(=O)NCC2(O)CCCc3occc32)cc1F +467921,COc1ccc(C(=O)NCC2(O)CCCc3occc32)cc1F,318.11471,[M-H]-,20.0,val,COc1ccc(C(=O)NCC2(O)CCCc3occc32)cc1F +467922,COc1ccc(C(=O)NCC2(O)CCCc3occc32)cc1F,318.11471,[M-H]-,30.0,val,COc1ccc(C(=O)NCC2(O)CCCc3occc32)cc1F +467923,COc1ccc(C(=O)NCC2(O)CCCc3occc32)cc1F,318.11471,[M-H]-,60.0,val,COc1ccc(C(=O)NCC2(O)CCCc3occc32)cc1F +467924,COc1ccc(C(=O)NCC2(O)CCCc3occc32)cc1F,318.11471,[M-H]-,20.0,val,COc1ccc(C(=O)NCC2(O)CCCc3occc32)cc1F +467925,COc1ccc(C(=O)NCC2(O)CCCc3occc32)cc1F,318.11471,[M-H]-,45.0,val,COc1ccc(C(=O)NCC2(O)CCCc3occc32)cc1F +467926,COc1ccc(C(=O)NCC2(O)CCCc3occc32)cc1F,318.11471,[M-H]-,20.0,val,COc1ccc(C(=O)NCC2(O)CCCc3occc32)cc1F +467927,COc1ccc(C(=O)NCC2(O)CCCc3occc32)cc1F,318.11471,[M-H]-,60.0,val,COc1ccc(C(=O)NCC2(O)CCCc3occc32)cc1F +467928,COc1ccc(C(=O)NCC2(O)CCCc3occc32)cc1F,364.12019,[M+FA]-,20.0,val,COc1ccc(C(=O)NCC2(O)CCCc3occc32)cc1F +467929,COc1ccc(C(=O)NCC2(O)CCCc3occc32)cc1F,364.12019,[M+FA]-,20.0,val,COc1ccc(C(=O)NCC2(O)CCCc3occc32)cc1F +467930,COc1ccc(C(=O)NCC2(O)CCCc3occc32)cc1F,364.12019,[M+FA]-,60.0,val,COc1ccc(C(=O)NCC2(O)CCCc3occc32)cc1F +467931,COc1ccc(C(=O)NCC2(O)CCCc3occc32)cc1F,364.12019,[M+FA]-,15.0,val,COc1ccc(C(=O)NCC2(O)CCCc3occc32)cc1F +467932,COc1ccc(C(=O)NCC2(O)CCCc3occc32)cc1F,364.12019,[M+FA]-,20.0,val,COc1ccc(C(=O)NCC2(O)CCCc3occc32)cc1F +467933,COc1ccc(C(=O)NCC2(O)CCCc3occc32)cc1F,302.1187,[M+H-H2O]+,30.0,val,COc1ccc(C(=O)NCC2(O)CCCc3occc32)cc1F +467934,COc1ccc(C(=O)NCC2(O)CCCc3occc32)cc1F,302.1187,[M+H-H2O]+,30.0,val,COc1ccc(C(=O)NCC2(O)CCCc3occc32)cc1F +467935,COc1ccc(C(=O)NCC2(O)CCCc3occc32)cc1F,302.1187,[M+H-H2O]+,20.0,val,COc1ccc(C(=O)NCC2(O)CCCc3occc32)cc1F +467936,COc1ccc(C(=O)NCC2(O)CCCc3occc32)cc1F,302.1187,[M+H-H2O]+,60.0,val,COc1ccc(C(=O)NCC2(O)CCCc3occc32)cc1F +467937,COc1ccc(C(=O)NCC2(O)CCCc3occc32)cc1F,302.1187,[M+H-H2O]+,30.0,val,COc1ccc(C(=O)NCC2(O)CCCc3occc32)cc1F +467938,O=S(=O)(c1ccccc1)C1CCN(S(=O)(=O)Cc2cccc(F)c2)C1,382.05885,[M-H]-,20.0,val,O=S(=O)(c1ccccc1)C1CCN(S(=O)(=O)Cc2cccc(F)c2)C1 +467939,O=S(=O)(c1ccccc1)C1CCN(S(=O)(=O)Cc2cccc(F)c2)C1,382.05885,[M-H]-,20.0,val,O=S(=O)(c1ccccc1)C1CCN(S(=O)(=O)Cc2cccc(F)c2)C1 +467940,O=S(=O)(c1ccccc1)C1CCN(S(=O)(=O)Cc2cccc(F)c2)C1,382.05885,[M-H]-,60.0,val,O=S(=O)(c1ccccc1)C1CCN(S(=O)(=O)Cc2cccc(F)c2)C1 +467941,O=S(=O)(c1ccccc1)C1CCN(S(=O)(=O)Cc2cccc(F)c2)C1,382.05885,[M-H]-,30.0,val,O=S(=O)(c1ccccc1)C1CCN(S(=O)(=O)Cc2cccc(F)c2)C1 +467942,O=S(=O)(c1ccccc1)C1CCN(S(=O)(=O)Cc2cccc(F)c2)C1,382.05885,[M-H]-,20.0,val,O=S(=O)(c1ccccc1)C1CCN(S(=O)(=O)Cc2cccc(F)c2)C1 +467943,O=S(=O)(c1ccccc1)C1CCN(S(=O)(=O)Cc2cccc(F)c2)C1,382.05885,[M-H]-,30.0,val,O=S(=O)(c1ccccc1)C1CCN(S(=O)(=O)Cc2cccc(F)c2)C1 +467944,O=S(=O)(c1ccccc1)C1CCN(S(=O)(=O)Cc2cccc(F)c2)C1,382.05885,[M-H]-,20.0,val,O=S(=O)(c1ccccc1)C1CCN(S(=O)(=O)Cc2cccc(F)c2)C1 +467945,O=S(=O)(c1ccccc1)C1CCN(S(=O)(=O)Cc2cccc(F)c2)C1,382.05885,[M-H]-,60.0,val,O=S(=O)(c1ccccc1)C1CCN(S(=O)(=O)Cc2cccc(F)c2)C1 +467946,O=S(=O)(c1ccccc1)C1CCN(S(=O)(=O)Cc2cccc(F)c2)C1,428.06433,[M+FA]-,20.0,val,O=S(=O)(c1ccccc1)C1CCN(S(=O)(=O)Cc2cccc(F)c2)C1 +467947,O=S(=O)(c1ccccc1)C1CCN(S(=O)(=O)Cc2cccc(F)c2)C1,428.06433,[M+FA]-,20.0,val,O=S(=O)(c1ccccc1)C1CCN(S(=O)(=O)Cc2cccc(F)c2)C1 +467948,O=S(=O)(c1ccccc1)C1CCN(S(=O)(=O)Cc2cccc(F)c2)C1,428.06433,[M+FA]-,60.0,val,O=S(=O)(c1ccccc1)C1CCN(S(=O)(=O)Cc2cccc(F)c2)C1 +467949,O=S(=O)(c1ccccc1)C1CCN(S(=O)(=O)Cc2cccc(F)c2)C1,428.06433,[M+FA]-,15.0,val,O=S(=O)(c1ccccc1)C1CCN(S(=O)(=O)Cc2cccc(F)c2)C1 +467950,O=S(=O)(c1ccccc1)C1CCN(S(=O)(=O)Cc2cccc(F)c2)C1,428.06433,[M+FA]-,20.0,val,O=S(=O)(c1ccccc1)C1CCN(S(=O)(=O)Cc2cccc(F)c2)C1 +467951,O=S(=O)(c1ccccc1)C1CCN(S(=O)(=O)Cc2cccc(F)c2)C1,428.06433,[M+FA]-,20.0,val,O=S(=O)(c1ccccc1)C1CCN(S(=O)(=O)Cc2cccc(F)c2)C1 +467952,O=S(=O)(c1ccccc1)C1CCN(S(=O)(=O)Cc2cccc(F)c2)C1,428.06433,[M+FA]-,60.0,val,O=S(=O)(c1ccccc1)C1CCN(S(=O)(=O)Cc2cccc(F)c2)C1 +467953,O=S(=O)(c1ccccc1)C1CCN(S(=O)(=O)Cc2cccc(F)c2)C1,428.06433,[M+FA]-,15.0,val,O=S(=O)(c1ccccc1)C1CCN(S(=O)(=O)Cc2cccc(F)c2)C1 +467954,O=S(=O)(c1ccccc1)C1CCN(S(=O)(=O)Cc2cccc(F)c2)C1,384.0734,[M+H]+,20.0,val,O=S(=O)(c1ccccc1)C1CCN(S(=O)(=O)Cc2cccc(F)c2)C1 +467955,O=S(=O)(c1ccccc1)C1CCN(S(=O)(=O)Cc2cccc(F)c2)C1,384.0734,[M+H]+,20.0,val,O=S(=O)(c1ccccc1)C1CCN(S(=O)(=O)Cc2cccc(F)c2)C1 +467956,O=S(=O)(c1ccccc1)C1CCN(S(=O)(=O)Cc2cccc(F)c2)C1,384.0734,[M+H]+,60.0,val,O=S(=O)(c1ccccc1)C1CCN(S(=O)(=O)Cc2cccc(F)c2)C1 +467957,O=S(=O)(c1ccccc1)C1CCN(S(=O)(=O)Cc2cccc(F)c2)C1,384.0734,[M+H]+,15.0,val,O=S(=O)(c1ccccc1)C1CCN(S(=O)(=O)Cc2cccc(F)c2)C1 +467958,O=S(=O)(c1ccccc1)C1CCN(S(=O)(=O)Cc2cccc(F)c2)C1,384.0734,[M+H]+,20.0,val,O=S(=O)(c1ccccc1)C1CCN(S(=O)(=O)Cc2cccc(F)c2)C1 +467959,CN(Cc1c(C(=O)O)scc1)C1CCN(c2ccccc2)C1=O,329.09654,[M-H]-,20.0,val,CN(Cc1ccsc1C(=O)O)C1CCN(c2ccccc2)C1=O +467960,CN(Cc1c(C(=O)O)scc1)C1CCN(c2ccccc2)C1=O,329.09654,[M-H]-,20.0,val,CN(Cc1ccsc1C(=O)O)C1CCN(c2ccccc2)C1=O +467961,CN(Cc1c(C(=O)O)scc1)C1CCN(c2ccccc2)C1=O,329.09654,[M-H]-,60.0,val,CN(Cc1ccsc1C(=O)O)C1CCN(c2ccccc2)C1=O +467962,CN(Cc1c(C(=O)O)scc1)C1CCN(c2ccccc2)C1=O,329.09654,[M-H]-,15.0,val,CN(Cc1ccsc1C(=O)O)C1CCN(c2ccccc2)C1=O +467963,CN(Cc1c(C(=O)O)scc1)C1CCN(c2ccccc2)C1=O,329.09654,[M-H]-,20.0,val,CN(Cc1ccsc1C(=O)O)C1CCN(c2ccccc2)C1=O +467964,Cc1c(C(=O)O)sc(CNC(=O)C2CCCc3ccccc32)n1,329.09654,[M-H]-,20.0,val,Cc1nc(CNC(=O)C2CCCc3ccccc32)sc1C(=O)O +467965,Cc1c(C(=O)O)sc(CNC(=O)C2CCCc3ccccc32)n1,329.09654,[M-H]-,20.0,val,Cc1nc(CNC(=O)C2CCCc3ccccc32)sc1C(=O)O +467966,Cc1c(C(=O)O)sc(CNC(=O)C2CCCc3ccccc32)n1,329.09654,[M-H]-,60.0,val,Cc1nc(CNC(=O)C2CCCc3ccccc32)sc1C(=O)O +467967,Cc1c(C(=O)O)sc(CNC(=O)C2CCCc3ccccc32)n1,329.09654,[M-H]-,15.0,val,Cc1nc(CNC(=O)C2CCCc3ccccc32)sc1C(=O)O +467968,Cc1c(C(=O)O)sc(CNC(=O)C2CCCc3ccccc32)n1,329.09654,[M-H]-,20.0,val,Cc1nc(CNC(=O)C2CCCc3ccccc32)sc1C(=O)O +467969,CN(Cc1c(C(=O)O)scc1)C1CCN(c2ccccc2)C1=O,331.11109,[M+H]+,20.0,val,CN(Cc1ccsc1C(=O)O)C1CCN(c2ccccc2)C1=O +467970,CN(Cc1c(C(=O)O)scc1)C1CCN(c2ccccc2)C1=O,331.11109,[M+H]+,20.0,val,CN(Cc1ccsc1C(=O)O)C1CCN(c2ccccc2)C1=O +467971,CN(Cc1c(C(=O)O)scc1)C1CCN(c2ccccc2)C1=O,331.11109,[M+H]+,60.0,val,CN(Cc1ccsc1C(=O)O)C1CCN(c2ccccc2)C1=O +467972,CN(Cc1c(C(=O)O)scc1)C1CCN(c2ccccc2)C1=O,331.11109,[M+H]+,30.0,val,CN(Cc1ccsc1C(=O)O)C1CCN(c2ccccc2)C1=O +467973,CN(Cc1c(C(=O)O)scc1)C1CCN(c2ccccc2)C1=O,331.11109,[M+H]+,20.0,val,CN(Cc1ccsc1C(=O)O)C1CCN(c2ccccc2)C1=O +467974,CN(Cc1c(C(=O)O)scc1)C1CCN(c2ccccc2)C1=O,331.11109,[M+H]+,60.0,val,CN(Cc1ccsc1C(=O)O)C1CCN(c2ccccc2)C1=O +467975,CN(Cc1c(C(=O)O)scc1)C1CCN(c2ccccc2)C1=O,331.11109,[M+H]+,30.0,val,CN(Cc1ccsc1C(=O)O)C1CCN(c2ccccc2)C1=O +467976,CN(Cc1c(C(=O)O)scc1)C1CCN(c2ccccc2)C1=O,331.11109,[M+H]+,20.0,val,CN(Cc1ccsc1C(=O)O)C1CCN(c2ccccc2)C1=O +467977,Cc1c(C(=O)O)sc(CNC(=O)C2CCCc3ccccc32)n1,331.11109,[M+H]+,20.0,val,Cc1nc(CNC(=O)C2CCCc3ccccc32)sc1C(=O)O +467978,Cc1c(C(=O)O)sc(CNC(=O)C2CCCc3ccccc32)n1,331.11109,[M+H]+,20.0,val,Cc1nc(CNC(=O)C2CCCc3ccccc32)sc1C(=O)O +467979,Cc1c(C(=O)O)sc(CNC(=O)C2CCCc3ccccc32)n1,331.11109,[M+H]+,60.0,val,Cc1nc(CNC(=O)C2CCCc3ccccc32)sc1C(=O)O +467980,Cc1c(C(=O)O)sc(CNC(=O)C2CCCc3ccccc32)n1,331.11109,[M+H]+,30.0,val,Cc1nc(CNC(=O)C2CCCc3ccccc32)sc1C(=O)O +467981,Cc1c(C(=O)O)sc(CNC(=O)C2CCCc3ccccc32)n1,331.11109,[M+H]+,20.0,val,Cc1nc(CNC(=O)C2CCCc3ccccc32)sc1C(=O)O +467982,CCN(CC)CC(=O)Nc1c2c(=O)oc3ccccc3c2cs1,331.11109,[M+H]+,20.0,val,CCN(CC)CC(=O)Nc1scc2c1c(=O)oc1ccccc12 +467983,CCN(CC)CC(=O)Nc1c2c(=O)oc3ccccc3c2cs1,331.11109,[M+H]+,20.0,val,CCN(CC)CC(=O)Nc1scc2c1c(=O)oc1ccccc12 +467984,CCN(CC)CC(=O)Nc1c2c(=O)oc3ccccc3c2cs1,331.11109,[M+H]+,60.0,val,CCN(CC)CC(=O)Nc1scc2c1c(=O)oc1ccccc12 +467985,CCN(CC)CC(=O)Nc1c2c(=O)oc3ccccc3c2cs1,331.11109,[M+H]+,30.0,val,CCN(CC)CC(=O)Nc1scc2c1c(=O)oc1ccccc12 +467986,CCN(CC)CC(=O)Nc1c2c(=O)oc3ccccc3c2cs1,331.11109,[M+H]+,20.0,val,CCN(CC)CC(=O)Nc1scc2c1c(=O)oc1ccccc12 +467987,COC(=O)CSC1CCN(C(=O)c2nc3ccccc3cc2)C1,331.11109,[M+H]+,20.0,val,COC(=O)CSC1CCN(C(=O)c2ccc3ccccc3n2)C1 +467988,COC(=O)CSC1CCN(C(=O)c2nc3ccccc3cc2)C1,331.11109,[M+H]+,20.0,val,COC(=O)CSC1CCN(C(=O)c2ccc3ccccc3n2)C1 +467989,COC(=O)CSC1CCN(C(=O)c2nc3ccccc3cc2)C1,331.11109,[M+H]+,60.0,val,COC(=O)CSC1CCN(C(=O)c2ccc3ccccc3n2)C1 +467990,COC(=O)CSC1CCN(C(=O)c2nc3ccccc3cc2)C1,331.11109,[M+H]+,30.0,val,COC(=O)CSC1CCN(C(=O)c2ccc3ccccc3n2)C1 +467991,COC(=O)CSC1CCN(C(=O)c2nc3ccccc3cc2)C1,331.11109,[M+H]+,20.0,val,COC(=O)CSC1CCN(C(=O)c2ccc3ccccc3n2)C1 +467992,Cc1ccc(S(=O)(=O)NC2CC(=O)N(c3ccccc3)C2)cc1,329.09654,[M-H]-,20.0,val,Cc1ccc(S(=O)(=O)NC2CC(=O)N(c3ccccc3)C2)cc1 +467993,Cc1ccc(S(=O)(=O)NC2CC(=O)N(c3ccccc3)C2)cc1,329.09654,[M-H]-,20.0,val,Cc1ccc(S(=O)(=O)NC2CC(=O)N(c3ccccc3)C2)cc1 +467994,Cc1ccc(S(=O)(=O)NC2CC(=O)N(c3ccccc3)C2)cc1,329.09654,[M-H]-,45.0,val,Cc1ccc(S(=O)(=O)NC2CC(=O)N(c3ccccc3)C2)cc1 +467995,Cc1ccc(S(=O)(=O)NC2CC(=O)N(c3ccccc3)C2)cc1,329.09654,[M-H]-,60.0,val,Cc1ccc(S(=O)(=O)NC2CC(=O)N(c3ccccc3)C2)cc1 +467996,Cc1ccc(S(=O)(=O)NC2CC(=O)N(c3ccccc3)C2)cc1,329.09654,[M-H]-,20.0,val,Cc1ccc(S(=O)(=O)NC2CC(=O)N(c3ccccc3)C2)cc1 +467997,Cc1ccc(S(=O)(=O)NC2CC(=O)N(c3ccccc3)C2)cc1,329.09654,[M-H]-,45.0,val,Cc1ccc(S(=O)(=O)NC2CC(=O)N(c3ccccc3)C2)cc1 +467998,Cc1ccc(S(=O)(=O)NC2CC(=O)N(c3ccccc3)C2)cc1,329.09654,[M-H]-,60.0,val,Cc1ccc(S(=O)(=O)NC2CC(=O)N(c3ccccc3)C2)cc1 +467999,Cc1ccc(S(=O)(=O)NC2CC(=O)N(c3ccccc3)C2)cc1,329.09654,[M-H]-,20.0,val,Cc1ccc(S(=O)(=O)NC2CC(=O)N(c3ccccc3)C2)cc1 +468000,CC(O)(CNC(=O)NCc1cccs1)c1cc2ccccc2o1,329.09654,[M-H]-,20.0,val,CC(O)(CNC(=O)NCc1cccs1)c1cc2ccccc2o1 +468001,CC(O)(CNC(=O)NCc1cccs1)c1cc2ccccc2o1,329.09654,[M-H]-,20.0,val,CC(O)(CNC(=O)NCc1cccs1)c1cc2ccccc2o1 +468002,CC(O)(CNC(=O)NCc1cccs1)c1cc2ccccc2o1,329.09654,[M-H]-,60.0,val,CC(O)(CNC(=O)NCc1cccs1)c1cc2ccccc2o1 +468003,CC(O)(CNC(=O)NCc1cccs1)c1cc2ccccc2o1,329.09654,[M-H]-,15.0,val,CC(O)(CNC(=O)NCc1cccs1)c1cc2ccccc2o1 +468004,CC(O)(CNC(=O)NCc1cccs1)c1cc2ccccc2o1,329.09654,[M-H]-,20.0,val,CC(O)(CNC(=O)NCc1cccs1)c1cc2ccccc2o1 +468005,CC(O)(CNC(=O)NCc1cccs1)c1cc2ccccc2o1,365.07321,[M+Cl]-,20.0,val,CC(O)(CNC(=O)NCc1cccs1)c1cc2ccccc2o1 +468006,CC(O)(CNC(=O)NCc1cccs1)c1cc2ccccc2o1,365.07321,[M+Cl]-,60.0,val,CC(O)(CNC(=O)NCc1cccs1)c1cc2ccccc2o1 +468007,CC(O)(CNC(=O)NCc1cccs1)c1cc2ccccc2o1,365.07321,[M+Cl]-,15.0,val,CC(O)(CNC(=O)NCc1cccs1)c1cc2ccccc2o1 +468008,CC(O)(CNC(=O)NCc1cccs1)c1cc2ccccc2o1,365.07321,[M+Cl]-,20.0,val,CC(O)(CNC(=O)NCc1cccs1)c1cc2ccccc2o1 +468009,CC(O)(CNC(=O)NCc1cccs1)c1cc2ccccc2o1,375.10202,[M+FA]-,20.0,val,CC(O)(CNC(=O)NCc1cccs1)c1cc2ccccc2o1 +468010,CC(O)(CNC(=O)NCc1cccs1)c1cc2ccccc2o1,375.10202,[M+FA]-,20.0,val,CC(O)(CNC(=O)NCc1cccs1)c1cc2ccccc2o1 +468011,CC(O)(CNC(=O)NCc1cccs1)c1cc2ccccc2o1,375.10202,[M+FA]-,60.0,val,CC(O)(CNC(=O)NCc1cccs1)c1cc2ccccc2o1 +468012,CC(O)(CNC(=O)NCc1cccs1)c1cc2ccccc2o1,375.10202,[M+FA]-,15.0,val,CC(O)(CNC(=O)NCc1cccs1)c1cc2ccccc2o1 +468013,CC(O)(CNC(=O)NCc1cccs1)c1cc2ccccc2o1,375.10202,[M+FA]-,20.0,val,CC(O)(CNC(=O)NCc1cccs1)c1cc2ccccc2o1 +468014,CC(O)(CNC(=O)NCc1cccs1)c1cc2ccccc2o1,375.10202,[M+FA]-,20.0,val,CC(O)(CNC(=O)NCc1cccs1)c1cc2ccccc2o1 +468015,CC(O)(CNC(=O)NCc1cccs1)c1cc2ccccc2o1,375.10202,[M+FA]-,15.0,val,CC(O)(CNC(=O)NCc1cccs1)c1cc2ccccc2o1 +468016,CC(O)(CNC(=O)NCc1cccs1)c1cc2ccccc2o1,375.10202,[M+FA]-,60.0,val,CC(O)(CNC(=O)NCc1cccs1)c1cc2ccccc2o1 +468017,CC(=O)Nc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1,329.09654,[M-H]-,20.0,val,CC(=O)Nc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1 +468018,CC(=O)Nc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1,329.09654,[M-H]-,20.0,val,CC(=O)Nc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1 +468019,CC(=O)Nc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1,329.09654,[M-H]-,45.0,val,CC(=O)Nc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1 +468020,CC(=O)Nc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1,329.09654,[M-H]-,60.0,val,CC(=O)Nc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1 +468021,CC(=O)Nc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1,329.09654,[M-H]-,20.0,val,CC(=O)Nc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1 +468022,CC(=O)Nc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1,329.09654,[M-H]-,60.0,val,CC(=O)Nc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1 +468023,CC(=O)Nc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1,329.09654,[M-H]-,45.0,val,CC(=O)Nc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1 +468024,CC(=O)Nc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1,329.09654,[M-H]-,20.0,val,CC(=O)Nc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1 +468025,CC(=O)Nc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1,375.10202,[M+FA]-,20.0,val,CC(=O)Nc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1 +468026,CC(=O)Nc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1,375.10202,[M+FA]-,20.0,val,CC(=O)Nc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1 +468027,CC(=O)Nc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1,375.10202,[M+FA]-,60.0,val,CC(=O)Nc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1 +468028,CC(=O)Nc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1,375.10202,[M+FA]-,15.0,val,CC(=O)Nc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1 +468029,CC(=O)Nc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1,375.10202,[M+FA]-,20.0,val,CC(=O)Nc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1 +468030,O=C1CC(CNS(=O)(=O)c2ccccc2)CN1c1ccccc1,329.09654,[M-H]-,20.0,val,O=C1CC(CNS(=O)(=O)c2ccccc2)CN1c1ccccc1 +468031,O=C1CC(CNS(=O)(=O)c2ccccc2)CN1c1ccccc1,329.09654,[M-H]-,20.0,val,O=C1CC(CNS(=O)(=O)c2ccccc2)CN1c1ccccc1 +468032,O=C1CC(CNS(=O)(=O)c2ccccc2)CN1c1ccccc1,329.09654,[M-H]-,45.0,val,O=C1CC(CNS(=O)(=O)c2ccccc2)CN1c1ccccc1 +468033,O=C1CC(CNS(=O)(=O)c2ccccc2)CN1c1ccccc1,329.09654,[M-H]-,60.0,val,O=C1CC(CNS(=O)(=O)c2ccccc2)CN1c1ccccc1 +468034,O=C1CC(CNS(=O)(=O)c2ccccc2)CN1c1ccccc1,329.09654,[M-H]-,20.0,val,O=C1CC(CNS(=O)(=O)c2ccccc2)CN1c1ccccc1 +468035,O=C1CC(CNS(=O)(=O)c2ccccc2)CN1c1ccccc1,329.09654,[M-H]-,45.0,val,O=C1CC(CNS(=O)(=O)c2ccccc2)CN1c1ccccc1 +468036,O=C1CC(CNS(=O)(=O)c2ccccc2)CN1c1ccccc1,329.09654,[M-H]-,60.0,val,O=C1CC(CNS(=O)(=O)c2ccccc2)CN1c1ccccc1 +468037,O=C1CC(CNS(=O)(=O)c2ccccc2)CN1c1ccccc1,329.09654,[M-H]-,20.0,val,O=C1CC(CNS(=O)(=O)c2ccccc2)CN1c1ccccc1 +468038,O=C1CC(CNS(=O)(=O)c2ccccc2)CN1c1ccccc1,365.07321,[M+Cl]-,20.0,val,O=C1CC(CNS(=O)(=O)c2ccccc2)CN1c1ccccc1 +468039,O=C1CC(CNS(=O)(=O)c2ccccc2)CN1c1ccccc1,365.07321,[M+Cl]-,20.0,val,O=C1CC(CNS(=O)(=O)c2ccccc2)CN1c1ccccc1 +468040,O=C1CC(CNS(=O)(=O)c2ccccc2)CN1c1ccccc1,365.07321,[M+Cl]-,60.0,val,O=C1CC(CNS(=O)(=O)c2ccccc2)CN1c1ccccc1 +468041,CC(=O)Nc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1,331.11109,[M+H]+,20.0,val,CC(=O)Nc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1 +468042,CC(=O)Nc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1,331.11109,[M+H]+,20.0,val,CC(=O)Nc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1 +468043,CC(=O)Nc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1,331.11109,[M+H]+,60.0,val,CC(=O)Nc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1 +468044,CC(=O)Nc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1,331.11109,[M+H]+,30.0,val,CC(=O)Nc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1 +468045,CC(=O)Nc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1,331.11109,[M+H]+,20.0,val,CC(=O)Nc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1 +468046,CC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)c2ccccc21,331.11109,[M+H]+,20.0,val,CC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)c2ccccc21 +468047,CC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)c2ccccc21,331.11109,[M+H]+,20.0,val,CC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)c2ccccc21 +468048,CC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)c2ccccc21,331.11109,[M+H]+,60.0,val,CC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)c2ccccc21 +468049,CC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)c2ccccc21,331.11109,[M+H]+,15.0,val,CC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)c2ccccc21 +468050,CC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)c2ccccc21,331.11109,[M+H]+,20.0,val,CC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)c2ccccc21 +468051,COc1c(C)cc(S(=O)(=O)n2cnc3ccccc32)c(C)c1C,331.11109,[M+H]+,20.0,val,COc1c(C)cc(S(=O)(=O)n2cnc3ccccc32)c(C)c1C +468052,COc1c(C)cc(S(=O)(=O)n2cnc3ccccc32)c(C)c1C,331.11109,[M+H]+,20.0,val,COc1c(C)cc(S(=O)(=O)n2cnc3ccccc32)c(C)c1C +468053,COc1c(C)cc(S(=O)(=O)n2cnc3ccccc32)c(C)c1C,331.11109,[M+H]+,60.0,val,COc1c(C)cc(S(=O)(=O)n2cnc3ccccc32)c(C)c1C +468054,COc1c(C)cc(S(=O)(=O)n2cnc3ccccc32)c(C)c1C,331.11109,[M+H]+,30.0,val,COc1c(C)cc(S(=O)(=O)n2cnc3ccccc32)c(C)c1C +468055,COc1c(C)cc(S(=O)(=O)n2cnc3ccccc32)c(C)c1C,331.11109,[M+H]+,20.0,val,COc1c(C)cc(S(=O)(=O)n2cnc3ccccc32)c(C)c1C +468056,COc1c(C)cc(S(=O)(=O)n2cnc3ccccc32)c(C)c1C,331.11109,[M+H]+,30.0,val,COc1c(C)cc(S(=O)(=O)n2cnc3ccccc32)c(C)c1C +468057,COc1c(C)cc(S(=O)(=O)n2cnc3ccccc32)c(C)c1C,331.11109,[M+H]+,60.0,val,COc1c(C)cc(S(=O)(=O)n2cnc3ccccc32)c(C)c1C +468058,COc1c(C)cc(S(=O)(=O)n2cnc3ccccc32)c(C)c1C,331.11109,[M+H]+,20.0,val,COc1c(C)cc(S(=O)(=O)n2cnc3ccccc32)c(C)c1C +468059,CC(O)(CNC(=O)NCc1cccs1)c1cc2ccccc2o1,313.10053,[M+H-H2O]+,20.0,val,CC(O)(CNC(=O)NCc1cccs1)c1cc2ccccc2o1 +468060,CC(O)(CNC(=O)NCc1cccs1)c1cc2ccccc2o1,313.10053,[M+H-H2O]+,20.0,val,CC(O)(CNC(=O)NCc1cccs1)c1cc2ccccc2o1 +468061,CC(O)(CNC(=O)NCc1cccs1)c1cc2ccccc2o1,313.10053,[M+H-H2O]+,60.0,val,CC(O)(CNC(=O)NCc1cccs1)c1cc2ccccc2o1 +468062,CC(O)(CNC(=O)NCc1cccs1)c1cc2ccccc2o1,313.10053,[M+H-H2O]+,15.0,val,CC(O)(CNC(=O)NCc1cccs1)c1cc2ccccc2o1 +468063,CC(O)(CNC(=O)NCc1cccs1)c1cc2ccccc2o1,313.10053,[M+H-H2O]+,20.0,val,CC(O)(CNC(=O)NCc1cccs1)c1cc2ccccc2o1 +468064,CCOC(=O)Nc1ccc2c(c1)CCCN2C(=O)c1cccs1,331.11109,[M+H]+,20.0,val,CCOC(=O)Nc1ccc2c(c1)CCCN2C(=O)c1cccs1 +468065,CCOC(=O)Nc1ccc2c(c1)CCCN2C(=O)c1cccs1,331.11109,[M+H]+,20.0,val,CCOC(=O)Nc1ccc2c(c1)CCCN2C(=O)c1cccs1 +468066,CCOC(=O)Nc1ccc2c(c1)CCCN2C(=O)c1cccs1,331.11109,[M+H]+,30.0,val,CCOC(=O)Nc1ccc2c(c1)CCCN2C(=O)c1cccs1 +468067,CCOC(=O)Nc1ccc2c(c1)CCCN2C(=O)c1cccs1,331.11109,[M+H]+,60.0,val,CCOC(=O)Nc1ccc2c(c1)CCCN2C(=O)c1cccs1 +468068,CCOC(=O)Nc1ccc2c(c1)CCCN2C(=O)c1cccs1,331.11109,[M+H]+,20.0,val,CCOC(=O)Nc1ccc2c(c1)CCCN2C(=O)c1cccs1 +468069,CCOC(=O)Nc1ccc2c(c1)CCCN2C(=O)c1cccs1,331.11109,[M+H]+,45.0,val,CCOC(=O)Nc1ccc2c(c1)CCCN2C(=O)c1cccs1 +468070,CCOC(=O)Nc1ccc2c(c1)CCCN2C(=O)c1cccs1,331.11109,[M+H]+,20.0,val,CCOC(=O)Nc1ccc2c(c1)CCCN2C(=O)c1cccs1 +468071,CCOC(=O)Nc1ccc2c(c1)CCCN2C(=O)c1cccs1,331.11109,[M+H]+,60.0,val,CCOC(=O)Nc1ccc2c(c1)CCCN2C(=O)c1cccs1 +468072,CCN(CC)CC(=O)Nc1scc2c1c(=O)oc1ccccc12,331.11109,[M+H]+,20.0,val,CCN(CC)CC(=O)Nc1scc2c1c(=O)oc1ccccc12 +468073,CCN(CC)CC(=O)Nc1scc2c1c(=O)oc1ccccc12,331.11109,[M+H]+,20.0,val,CCN(CC)CC(=O)Nc1scc2c1c(=O)oc1ccccc12 +468074,CCN(CC)CC(=O)Nc1scc2c1c(=O)oc1ccccc12,331.11109,[M+H]+,60.0,val,CCN(CC)CC(=O)Nc1scc2c1c(=O)oc1ccccc12 +468075,CCN(CC)CC(=O)Nc1scc2c1c(=O)oc1ccccc12,331.11109,[M+H]+,30.0,val,CCN(CC)CC(=O)Nc1scc2c1c(=O)oc1ccccc12 +468076,CCN(CC)CC(=O)Nc1scc2c1c(=O)oc1ccccc12,331.11109,[M+H]+,20.0,val,CCN(CC)CC(=O)Nc1scc2c1c(=O)oc1ccccc12 +468077,CCN(CC)CC(=O)Nc1scc2c1c(=O)oc1ccccc12,331.11109,[M+H]+,30.0,val,CCN(CC)CC(=O)Nc1scc2c1c(=O)oc1ccccc12 +468078,CCN(CC)CC(=O)Nc1scc2c1c(=O)oc1ccccc12,331.11109,[M+H]+,20.0,val,CCN(CC)CC(=O)Nc1scc2c1c(=O)oc1ccccc12 +468079,CCN(CC)CC(=O)Nc1scc2c1c(=O)oc1ccccc12,331.11109,[M+H]+,60.0,val,CCN(CC)CC(=O)Nc1scc2c1c(=O)oc1ccccc12 +468080,O=C1CC(CNS(=O)(=O)c2ccccc2)CN1c1ccccc1,331.11109,[M+H]+,20.0,val,O=C1CC(CNS(=O)(=O)c2ccccc2)CN1c1ccccc1 +468081,O=C1CC(CNS(=O)(=O)c2ccccc2)CN1c1ccccc1,331.11109,[M+H]+,20.0,val,O=C1CC(CNS(=O)(=O)c2ccccc2)CN1c1ccccc1 +468082,O=C1CC(CNS(=O)(=O)c2ccccc2)CN1c1ccccc1,331.11109,[M+H]+,45.0,val,O=C1CC(CNS(=O)(=O)c2ccccc2)CN1c1ccccc1 +468083,O=C1CC(CNS(=O)(=O)c2ccccc2)CN1c1ccccc1,331.11109,[M+H]+,60.0,val,O=C1CC(CNS(=O)(=O)c2ccccc2)CN1c1ccccc1 +468084,O=C1CC(CNS(=O)(=O)c2ccccc2)CN1c1ccccc1,331.11109,[M+H]+,20.0,val,O=C1CC(CNS(=O)(=O)c2ccccc2)CN1c1ccccc1 +468085,Cc1ccc(S(=O)(=O)NC2CC(=O)N(c3ccccc3)C2)cc1,331.11109,[M+H]+,20.0,val,Cc1ccc(S(=O)(=O)NC2CC(=O)N(c3ccccc3)C2)cc1 +468086,Cc1ccc(S(=O)(=O)NC2CC(=O)N(c3ccccc3)C2)cc1,331.11109,[M+H]+,20.0,val,Cc1ccc(S(=O)(=O)NC2CC(=O)N(c3ccccc3)C2)cc1 +468087,Cc1ccc(S(=O)(=O)NC2CC(=O)N(c3ccccc3)C2)cc1,331.11109,[M+H]+,60.0,val,Cc1ccc(S(=O)(=O)NC2CC(=O)N(c3ccccc3)C2)cc1 +468088,Cc1ccc(S(=O)(=O)NC2CC(=O)N(c3ccccc3)C2)cc1,331.11109,[M+H]+,30.0,val,Cc1ccc(S(=O)(=O)NC2CC(=O)N(c3ccccc3)C2)cc1 +468089,Cc1ccc(S(=O)(=O)NC2CC(=O)N(c3ccccc3)C2)cc1,331.11109,[M+H]+,20.0,val,Cc1ccc(S(=O)(=O)NC2CC(=O)N(c3ccccc3)C2)cc1 +468090,Cc1cc(OC2CN(C(=O)c3ccsc3)C2)cc(=O)n1C1CC1,331.11109,[M+H]+,20.0,val,Cc1cc(OC2CN(C(=O)c3ccsc3)C2)cc(=O)n1C1CC1 +468091,Cc1cc(OC2CN(C(=O)c3ccsc3)C2)cc(=O)n1C1CC1,331.11109,[M+H]+,20.0,val,Cc1cc(OC2CN(C(=O)c3ccsc3)C2)cc(=O)n1C1CC1 +468092,Cc1cc(OC2CN(C(=O)c3ccsc3)C2)cc(=O)n1C1CC1,331.11109,[M+H]+,60.0,val,Cc1cc(OC2CN(C(=O)c3ccsc3)C2)cc(=O)n1C1CC1 +468093,Cc1cc(OC2CN(C(=O)c3ccsc3)C2)cc(=O)n1C1CC1,331.11109,[M+H]+,15.0,val,Cc1cc(OC2CN(C(=O)c3ccsc3)C2)cc(=O)n1C1CC1 +468094,Cc1cc(OC2CN(C(=O)c3ccsc3)C2)cc(=O)n1C1CC1,331.11109,[M+H]+,20.0,val,Cc1cc(OC2CN(C(=O)c3ccsc3)C2)cc(=O)n1C1CC1 +468095,CCCCOc1ccc2cc(S(=O)(=O)n3cccn3)ccc2c1,331.11109,[M+H]+,20.0,val,CCCCOc1ccc2cc(S(=O)(=O)n3cccn3)ccc2c1 +468096,CCCCOc1ccc2cc(S(=O)(=O)n3cccn3)ccc2c1,331.11109,[M+H]+,20.0,val,CCCCOc1ccc2cc(S(=O)(=O)n3cccn3)ccc2c1 +468097,CCCCOc1ccc2cc(S(=O)(=O)n3cccn3)ccc2c1,331.11109,[M+H]+,60.0,val,CCCCOc1ccc2cc(S(=O)(=O)n3cccn3)ccc2c1 +468098,CCCCOc1ccc2cc(S(=O)(=O)n3cccn3)ccc2c1,331.11109,[M+H]+,15.0,val,CCCCOc1ccc2cc(S(=O)(=O)n3cccn3)ccc2c1 +468099,CCCCOc1ccc2cc(S(=O)(=O)n3cccn3)ccc2c1,331.11109,[M+H]+,20.0,val,CCCCOc1ccc2cc(S(=O)(=O)n3cccn3)ccc2c1 +468100,CCCCOc1ccc2cc(S(=O)(=O)n3cccn3)ccc2c1,353.09303,[M+Na]+,20.0,val,CCCCOc1ccc2cc(S(=O)(=O)n3cccn3)ccc2c1 +468101,CCCCOc1ccc2cc(S(=O)(=O)n3cccn3)ccc2c1,353.09303,[M+Na]+,20.0,val,CCCCOc1ccc2cc(S(=O)(=O)n3cccn3)ccc2c1 +468102,CCCCOc1ccc2cc(S(=O)(=O)n3cccn3)ccc2c1,353.09303,[M+Na]+,60.0,val,CCCCOc1ccc2cc(S(=O)(=O)n3cccn3)ccc2c1 +468103,CCCCOc1ccc2cc(S(=O)(=O)n3cccn3)ccc2c1,353.09303,[M+Na]+,30.0,val,CCCCOc1ccc2cc(S(=O)(=O)n3cccn3)ccc2c1 +468104,CCCCOc1ccc2cc(S(=O)(=O)n3cccn3)ccc2c1,353.09303,[M+Na]+,20.0,val,CCCCOc1ccc2cc(S(=O)(=O)n3cccn3)ccc2c1 +468105,CCOc1ccc(S(=O)(=O)n2ccnc2CC)c2ccccc12,331.11109,[M+H]+,20.0,val,CCOc1ccc(S(=O)(=O)n2ccnc2CC)c2ccccc12 +468106,CCOc1ccc(S(=O)(=O)n2ccnc2CC)c2ccccc12,331.11109,[M+H]+,20.0,val,CCOc1ccc(S(=O)(=O)n2ccnc2CC)c2ccccc12 +468107,CCOc1ccc(S(=O)(=O)n2ccnc2CC)c2ccccc12,331.11109,[M+H]+,30.0,val,CCOc1ccc(S(=O)(=O)n2ccnc2CC)c2ccccc12 +468108,CCOc1ccc(S(=O)(=O)n2ccnc2CC)c2ccccc12,331.11109,[M+H]+,60.0,val,CCOc1ccc(S(=O)(=O)n2ccnc2CC)c2ccccc12 +468109,CCOc1ccc(S(=O)(=O)n2ccnc2CC)c2ccccc12,331.11109,[M+H]+,15.0,val,CCOc1ccc(S(=O)(=O)n2ccnc2CC)c2ccccc12 +468110,CCOc1ccc(S(=O)(=O)n2ccnc2CC)c2ccccc12,331.11109,[M+H]+,20.0,val,CCOc1ccc(S(=O)(=O)n2ccnc2CC)c2ccccc12 +468111,CCOc1ccc(S(=O)(=O)n2ccnc2CC)c2ccccc12,331.11109,[M+H]+,60.0,val,CCOc1ccc(S(=O)(=O)n2ccnc2CC)c2ccccc12 +468112,CCOc1ccc(S(=O)(=O)n2ccnc2CC)c2ccccc12,331.11109,[M+H]+,20.0,val,CCOc1ccc(S(=O)(=O)n2ccnc2CC)c2ccccc12 +468113,CCCc1nc(C(=O)N2CCOc3ccccc3C2C(=O)O)co1,329.1143,[M-H]-,20.0,val,CCCc1nc(C(=O)N2CCOc3ccccc3C2C(=O)O)co1 +468114,CCCc1nc(C(=O)N2CCOc3ccccc3C2C(=O)O)co1,329.1143,[M-H]-,20.0,val,CCCc1nc(C(=O)N2CCOc3ccccc3C2C(=O)O)co1 +468115,CCCc1nc(C(=O)N2CCOc3ccccc3C2C(=O)O)co1,329.1143,[M-H]-,60.0,val,CCCc1nc(C(=O)N2CCOc3ccccc3C2C(=O)O)co1 +468116,CCCc1nc(C(=O)N2CCOc3ccccc3C2C(=O)O)co1,329.1143,[M-H]-,15.0,val,CCCc1nc(C(=O)N2CCOc3ccccc3C2C(=O)O)co1 +468117,CCCc1nc(C(=O)N2CCOc3ccccc3C2C(=O)O)co1,329.1143,[M-H]-,20.0,val,CCCc1nc(C(=O)N2CCOc3ccccc3C2C(=O)O)co1 +468118,Cc1noc(C2(NC(=O)c3cc(C(=O)O)ccc3)CCOCC2)c1,329.1143,[M-H]-,20.0,val,Cc1cc(C2(NC(=O)c3cccc(C(=O)O)c3)CCOCC2)on1 +468119,Cc1noc(C2(NC(=O)c3cc(C(=O)O)ccc3)CCOCC2)c1,329.1143,[M-H]-,20.0,val,Cc1cc(C2(NC(=O)c3cccc(C(=O)O)c3)CCOCC2)on1 +468120,Cc1noc(C2(NC(=O)c3cc(C(=O)O)ccc3)CCOCC2)c1,329.1143,[M-H]-,60.0,val,Cc1cc(C2(NC(=O)c3cccc(C(=O)O)c3)CCOCC2)on1 +468121,Cc1noc(C2(NC(=O)c3cc(C(=O)O)ccc3)CCOCC2)c1,329.1143,[M-H]-,30.0,val,Cc1cc(C2(NC(=O)c3cccc(C(=O)O)c3)CCOCC2)on1 +468122,Cc1noc(C2(NC(=O)c3cc(C(=O)O)ccc3)CCOCC2)c1,329.1143,[M-H]-,20.0,val,Cc1cc(C2(NC(=O)c3cccc(C(=O)O)c3)CCOCC2)on1 +468123,Cc1noc(C2(NC(=O)c3cc(C(=O)O)ccc3)CCOCC2)c1,329.1143,[M-H]-,30.0,val,Cc1cc(C2(NC(=O)c3cccc(C(=O)O)c3)CCOCC2)on1 +468124,Cc1noc(C2(NC(=O)c3cc(C(=O)O)ccc3)CCOCC2)c1,329.1143,[M-H]-,20.0,val,Cc1cc(C2(NC(=O)c3cccc(C(=O)O)c3)CCOCC2)on1 +468125,Cc1noc(C2(NC(=O)c3cc(C(=O)O)ccc3)CCOCC2)c1,375.11977,[M+FA]-,20.0,val,Cc1cc(C2(NC(=O)c3cccc(C(=O)O)c3)CCOCC2)on1 +468126,Cc1noc(C2(NC(=O)c3cc(C(=O)O)ccc3)CCOCC2)c1,375.11977,[M+FA]-,20.0,val,Cc1cc(C2(NC(=O)c3cccc(C(=O)O)c3)CCOCC2)on1 +468127,Cc1noc(C2(NC(=O)c3cc(C(=O)O)ccc3)CCOCC2)c1,375.11977,[M+FA]-,15.0,val,Cc1cc(C2(NC(=O)c3cccc(C(=O)O)c3)CCOCC2)on1 +468128,Cc1noc(C2(NC(=O)c3cc(C(=O)O)ccc3)CCOCC2)c1,375.11977,[M+FA]-,20.0,val,Cc1cc(C2(NC(=O)c3cccc(C(=O)O)c3)CCOCC2)on1 +468129,CCCc1nc(C(=O)N2CCOc3ccccc3C2C(=O)O)co1,331.12885,[M+H]+,20.0,val,CCCc1nc(C(=O)N2CCOc3ccccc3C2C(=O)O)co1 +468130,CCCc1nc(C(=O)N2CCOc3ccccc3C2C(=O)O)co1,331.12885,[M+H]+,20.0,val,CCCc1nc(C(=O)N2CCOc3ccccc3C2C(=O)O)co1 +468131,CCCc1nc(C(=O)N2CCOc3ccccc3C2C(=O)O)co1,331.12885,[M+H]+,30.0,val,CCCc1nc(C(=O)N2CCOc3ccccc3C2C(=O)O)co1 +468132,CCCc1nc(C(=O)N2CCOc3ccccc3C2C(=O)O)co1,331.12885,[M+H]+,60.0,val,CCCc1nc(C(=O)N2CCOc3ccccc3C2C(=O)O)co1 +468133,CCCc1nc(C(=O)N2CCOc3ccccc3C2C(=O)O)co1,331.12885,[M+H]+,15.0,val,CCCc1nc(C(=O)N2CCOc3ccccc3C2C(=O)O)co1 +468134,CCCc1nc(C(=O)N2CCOc3ccccc3C2C(=O)O)co1,331.12885,[M+H]+,20.0,val,CCCc1nc(C(=O)N2CCOc3ccccc3C2C(=O)O)co1 +468135,CCCc1nc(C(=O)N2CCOc3ccccc3C2C(=O)O)co1,331.12885,[M+H]+,60.0,val,CCCc1nc(C(=O)N2CCOc3ccccc3C2C(=O)O)co1 +468136,CCCc1nc(C(=O)N2CCOc3ccccc3C2C(=O)O)co1,331.12885,[M+H]+,20.0,val,CCCc1nc(C(=O)N2CCOc3ccccc3C2C(=O)O)co1 +468137,Cc1noc(C2(NC(=O)c3cc(C(=O)O)ccc3)CCOCC2)c1,331.12885,[M+H]+,20.0,val,Cc1cc(C2(NC(=O)c3cccc(C(=O)O)c3)CCOCC2)on1 +468138,Cc1noc(C2(NC(=O)c3cc(C(=O)O)ccc3)CCOCC2)c1,331.12885,[M+H]+,20.0,val,Cc1cc(C2(NC(=O)c3cccc(C(=O)O)c3)CCOCC2)on1 +468139,Cc1noc(C2(NC(=O)c3cc(C(=O)O)ccc3)CCOCC2)c1,331.12885,[M+H]+,60.0,val,Cc1cc(C2(NC(=O)c3cccc(C(=O)O)c3)CCOCC2)on1 +468140,Cc1noc(C2(NC(=O)c3cc(C(=O)O)ccc3)CCOCC2)c1,331.12885,[M+H]+,15.0,val,Cc1cc(C2(NC(=O)c3cccc(C(=O)O)c3)CCOCC2)on1 +468141,Cc1noc(C2(NC(=O)c3cc(C(=O)O)ccc3)CCOCC2)c1,331.12885,[M+H]+,20.0,val,Cc1cc(C2(NC(=O)c3cccc(C(=O)O)c3)CCOCC2)on1 +468142,CCOc1cn(C)c(C(=O)NCc2ccc3c(c2)OCO3)cc1=O,329.1143,[M-H]-,20.0,val,CCOc1cn(C)c(C(=O)NCc2ccc3c(c2)OCO3)cc1=O +468143,CCOc1cn(C)c(C(=O)NCc2ccc3c(c2)OCO3)cc1=O,329.1143,[M-H]-,20.0,val,CCOc1cn(C)c(C(=O)NCc2ccc3c(c2)OCO3)cc1=O +468144,CCOc1cn(C)c(C(=O)NCc2ccc3c(c2)OCO3)cc1=O,329.1143,[M-H]-,60.0,val,CCOc1cn(C)c(C(=O)NCc2ccc3c(c2)OCO3)cc1=O +468145,CCOc1cn(C)c(C(=O)NCc2ccc3c(c2)OCO3)cc1=O,329.1143,[M-H]-,30.0,val,CCOc1cn(C)c(C(=O)NCc2ccc3c(c2)OCO3)cc1=O +468146,CCOc1cn(C)c(C(=O)NCc2ccc3c(c2)OCO3)cc1=O,329.1143,[M-H]-,20.0,val,CCOc1cn(C)c(C(=O)NCc2ccc3c(c2)OCO3)cc1=O +468147,CCOc1cn(C)c(C(=O)NCc2ccc3c(c2)OCO3)cc1=O,329.1143,[M-H]-,20.0,val,CCOc1cn(C)c(C(=O)NCc2ccc3c(c2)OCO3)cc1=O +468148,CCOc1cn(C)c(C(=O)NCc2ccc3c(c2)OCO3)cc1=O,329.1143,[M-H]-,30.0,val,CCOc1cn(C)c(C(=O)NCc2ccc3c(c2)OCO3)cc1=O +468149,CCOc1cn(C)c(C(=O)NCc2ccc3c(c2)OCO3)cc1=O,329.1143,[M-H]-,60.0,val,CCOc1cn(C)c(C(=O)NCc2ccc3c(c2)OCO3)cc1=O +468150,CCOc1cn(C)c(C(=O)NCc2ccc3c(c2)OCO3)cc1=O,375.11977,[M+FA]-,20.0,val,CCOc1cn(C)c(C(=O)NCc2ccc3c(c2)OCO3)cc1=O +468151,CCOc1cn(C)c(C(=O)NCc2ccc3c(c2)OCO3)cc1=O,375.11977,[M+FA]-,20.0,val,CCOc1cn(C)c(C(=O)NCc2ccc3c(c2)OCO3)cc1=O +468152,CCOc1cn(C)c(C(=O)NCc2ccc3c(c2)OCO3)cc1=O,375.11977,[M+FA]-,60.0,val,CCOc1cn(C)c(C(=O)NCc2ccc3c(c2)OCO3)cc1=O +468153,CCOc1cn(C)c(C(=O)NCc2ccc3c(c2)OCO3)cc1=O,375.11977,[M+FA]-,15.0,val,CCOc1cn(C)c(C(=O)NCc2ccc3c(c2)OCO3)cc1=O +468154,CCOc1cn(C)c(C(=O)NCc2ccc3c(c2)OCO3)cc1=O,375.11977,[M+FA]-,20.0,val,CCOc1cn(C)c(C(=O)NCc2ccc3c(c2)OCO3)cc1=O +468155,CCOc1cn(C)c(C(=O)NCc2ccc3c(c2)OCO3)cc1=O,331.12885,[M+H]+,20.0,val,CCOc1cn(C)c(C(=O)NCc2ccc3c(c2)OCO3)cc1=O +468156,CCOc1cn(C)c(C(=O)NCc2ccc3c(c2)OCO3)cc1=O,331.12885,[M+H]+,20.0,val,CCOc1cn(C)c(C(=O)NCc2ccc3c(c2)OCO3)cc1=O +468157,CCOc1cn(C)c(C(=O)NCc2ccc3c(c2)OCO3)cc1=O,331.12885,[M+H]+,45.0,val,CCOc1cn(C)c(C(=O)NCc2ccc3c(c2)OCO3)cc1=O +468158,CCOc1cn(C)c(C(=O)NCc2ccc3c(c2)OCO3)cc1=O,331.12885,[M+H]+,60.0,val,CCOc1cn(C)c(C(=O)NCc2ccc3c(c2)OCO3)cc1=O +468159,CCOc1cn(C)c(C(=O)NCc2ccc3c(c2)OCO3)cc1=O,331.12885,[M+H]+,20.0,val,CCOc1cn(C)c(C(=O)NCc2ccc3c(c2)OCO3)cc1=O +468160,CCOc1cn(C)c(C(=O)NCc2ccc3c(c2)OCO3)cc1=O,331.12885,[M+H]+,60.0,val,CCOc1cn(C)c(C(=O)NCc2ccc3c(c2)OCO3)cc1=O +468161,CCOc1cn(C)c(C(=O)NCc2ccc3c(c2)OCO3)cc1=O,331.12885,[M+H]+,45.0,val,CCOc1cn(C)c(C(=O)NCc2ccc3c(c2)OCO3)cc1=O +468162,CCOc1cn(C)c(C(=O)NCc2ccc3c(c2)OCO3)cc1=O,331.12885,[M+H]+,20.0,val,CCOc1cn(C)c(C(=O)NCc2ccc3c(c2)OCO3)cc1=O +468163,CCc1nc(Nc2nc3ccccc3s2)nc2c1CCCC2,311.13249,[M+H]+,20.0,val,CCc1nc(Nc2nc3ccccc3s2)nc2c1CCCC2 +468164,CCc1nc(Nc2nc3ccccc3s2)nc2c1CCCC2,311.13249,[M+H]+,20.0,val,CCc1nc(Nc2nc3ccccc3s2)nc2c1CCCC2 +468165,CCc1nc(Nc2nc3ccccc3s2)nc2c1CCCC2,311.13249,[M+H]+,60.0,val,CCc1nc(Nc2nc3ccccc3s2)nc2c1CCCC2 +468166,CCc1nc(Nc2nc3ccccc3s2)nc2c1CCCC2,311.13249,[M+H]+,20.0,val,CCc1nc(Nc2nc3ccccc3s2)nc2c1CCCC2 +468167,CCc1nc(Nc2nc3ccccc3s2)nc2c1CCCC2,311.13249,[M+H]+,60.0,val,CCc1nc(Nc2nc3ccccc3s2)nc2c1CCCC2 +468168,CCc1nc(Nc2nc3ccccc3s2)nc2c1CCCC2,311.13249,[M+H]+,20.0,val,CCc1nc(Nc2nc3ccccc3s2)nc2c1CCCC2 +468169,c1ccc2c(N3CCN(Cc4ccncc4)CC3)nsc2c1,311.13249,[M+H]+,20.0,val,c1ccc2c(N3CCN(Cc4ccncc4)CC3)nsc2c1 +468170,c1ccc2c(N3CCN(Cc4ccncc4)CC3)nsc2c1,311.13249,[M+H]+,20.0,val,c1ccc2c(N3CCN(Cc4ccncc4)CC3)nsc2c1 +468171,c1ccc2c(N3CCN(Cc4ccncc4)CC3)nsc2c1,311.13249,[M+H]+,45.0,val,c1ccc2c(N3CCN(Cc4ccncc4)CC3)nsc2c1 +468172,c1ccc2c(N3CCN(Cc4ccncc4)CC3)nsc2c1,311.13249,[M+H]+,60.0,val,c1ccc2c(N3CCN(Cc4ccncc4)CC3)nsc2c1 +468173,c1ccc2c(N3CCN(Cc4ccncc4)CC3)nsc2c1,311.13249,[M+H]+,20.0,val,c1ccc2c(N3CCN(Cc4ccncc4)CC3)nsc2c1 +468174,c1ccc2c(N3CCN(Cc4ccncc4)CC3)nsc2c1,311.13249,[M+H]+,45.0,val,c1ccc2c(N3CCN(Cc4ccncc4)CC3)nsc2c1 +468175,c1ccc2c(N3CCN(Cc4ccncc4)CC3)nsc2c1,311.13249,[M+H]+,60.0,val,c1ccc2c(N3CCN(Cc4ccncc4)CC3)nsc2c1 +468176,c1ccc2c(N3CCN(Cc4ccncc4)CC3)nsc2c1,311.13249,[M+H]+,20.0,val,c1ccc2c(N3CCN(Cc4ccncc4)CC3)nsc2c1 +468177,Cc1cccc(N2CCN(c3ncnc4ccsc34)CC2)c1,311.13249,[M+H]+,20.0,val,Cc1cccc(N2CCN(c3ncnc4ccsc34)CC2)c1 +468178,Cc1cccc(N2CCN(c3ncnc4ccsc34)CC2)c1,311.13249,[M+H]+,20.0,val,Cc1cccc(N2CCN(c3ncnc4ccsc34)CC2)c1 +468179,Cc1cccc(N2CCN(c3ncnc4ccsc34)CC2)c1,311.13249,[M+H]+,45.0,val,Cc1cccc(N2CCN(c3ncnc4ccsc34)CC2)c1 +468180,Cc1cccc(N2CCN(c3ncnc4ccsc34)CC2)c1,311.13249,[M+H]+,60.0,val,Cc1cccc(N2CCN(c3ncnc4ccsc34)CC2)c1 +468181,Cc1cccc(N2CCN(c3ncnc4ccsc34)CC2)c1,311.13249,[M+H]+,20.0,val,Cc1cccc(N2CCN(c3ncnc4ccsc34)CC2)c1 +468182,Cc1cccc(N2CCN(c3ncnc4ccsc34)CC2)c1,311.13249,[M+H]+,20.0,val,Cc1cccc(N2CCN(c3ncnc4ccsc34)CC2)c1 +468183,Cc1cccc(N2CCN(c3ncnc4ccsc34)CC2)c1,311.13249,[M+H]+,20.0,val,Cc1cccc(N2CCN(c3ncnc4ccsc34)CC2)c1 +468184,Cc1cccc(N2CCN(c3ncnc4ccsc34)CC2)c1,311.13249,[M+H]+,45.0,val,Cc1cccc(N2CCN(c3ncnc4ccsc34)CC2)c1 +468185,Cc1cccc(N2CCN(c3ncnc4ccsc34)CC2)c1,311.13249,[M+H]+,60.0,val,Cc1cccc(N2CCN(c3ncnc4ccsc34)CC2)c1 +468186,Cc1cccc(N2CCN(c3ncnc4ccsc34)CC2)c1,311.13249,[M+H]+,20.0,val,Cc1cccc(N2CCN(c3ncnc4ccsc34)CC2)c1 +468187,Cc1cccc(N2CCN(c3ncnc4ccsc34)CC2)c1,311.13249,[M+H]+,45.0,val,Cc1cccc(N2CCN(c3ncnc4ccsc34)CC2)c1 +468188,Cc1cccc(N2CCN(c3ncnc4ccsc34)CC2)c1,311.13249,[M+H]+,60.0,val,Cc1cccc(N2CCN(c3ncnc4ccsc34)CC2)c1 +468189,Cc1cccc(N2CCN(c3ncnc4ccsc34)CC2)c1,311.13249,[M+H]+,20.0,val,Cc1cccc(N2CCN(c3ncnc4ccsc34)CC2)c1 +468190,Cc1ccc(CSc2nnc(-c3ccc(N)cc3)n2C)cc1,311.13249,[M+H]+,20.0,val,Cc1ccc(CSc2nnc(-c3ccc(N)cc3)n2C)cc1 +468191,Cc1ccc(CSc2nnc(-c3ccc(N)cc3)n2C)cc1,311.13249,[M+H]+,20.0,val,Cc1ccc(CSc2nnc(-c3ccc(N)cc3)n2C)cc1 +468192,Cc1ccc(CSc2nnc(-c3ccc(N)cc3)n2C)cc1,311.13249,[M+H]+,60.0,val,Cc1ccc(CSc2nnc(-c3ccc(N)cc3)n2C)cc1 +468193,Cc1ccc(CSc2nnc(-c3ccc(N)cc3)n2C)cc1,311.13249,[M+H]+,30.0,val,Cc1ccc(CSc2nnc(-c3ccc(N)cc3)n2C)cc1 +468194,Cc1ccc(CSc2nnc(-c3ccc(N)cc3)n2C)cc1,311.13249,[M+H]+,20.0,val,Cc1ccc(CSc2nnc(-c3ccc(N)cc3)n2C)cc1 +468195,Cc1ccc(CSc2nnc(-c3ccc(N)cc3)n2C)cc1,311.13249,[M+H]+,60.0,val,Cc1ccc(CSc2nnc(-c3ccc(N)cc3)n2C)cc1 +468196,Cc1ccc(CSc2nnc(-c3ccc(N)cc3)n2C)cc1,311.13249,[M+H]+,30.0,val,Cc1ccc(CSc2nnc(-c3ccc(N)cc3)n2C)cc1 +468197,Cc1ccc(CSc2nnc(-c3ccc(N)cc3)n2C)cc1,311.13249,[M+H]+,20.0,val,Cc1ccc(CSc2nnc(-c3ccc(N)cc3)n2C)cc1 +468198,CN(C)C(=O)Cc1ccccc1NC(=O)Nc1c(-c2nccs2)[nH]nc1,369.11392,[M-H]-,20.0,val,CN(C)C(=O)Cc1ccccc1NC(=O)Nc1cn[nH]c1-c1nccs1 +468199,CN(C)C(=O)Cc1ccccc1NC(=O)Nc1c(-c2nccs2)[nH]nc1,369.11392,[M-H]-,20.0,val,CN(C)C(=O)Cc1ccccc1NC(=O)Nc1cn[nH]c1-c1nccs1 +468200,CN(C)C(=O)Cc1ccccc1NC(=O)Nc1c(-c2nccs2)[nH]nc1,369.11392,[M-H]-,60.0,val,CN(C)C(=O)Cc1ccccc1NC(=O)Nc1cn[nH]c1-c1nccs1 +468201,CN(C)C(=O)Cc1ccccc1NC(=O)Nc1c(-c2nccs2)[nH]nc1,369.11392,[M-H]-,30.0,val,CN(C)C(=O)Cc1ccccc1NC(=O)Nc1cn[nH]c1-c1nccs1 +468202,CN(C)C(=O)Cc1ccccc1NC(=O)Nc1c(-c2nccs2)[nH]nc1,369.11392,[M-H]-,20.0,val,CN(C)C(=O)Cc1ccccc1NC(=O)Nc1cn[nH]c1-c1nccs1 +468203,COc1ncnc(NC(=O)C2CCCN(c3c4ccsc4ncn3)C2)c1,369.11392,[M-H]-,20.0,val,COc1cc(NC(=O)C2CCCN(c3ncnc4sccc34)C2)ncn1 +468204,COc1ncnc(NC(=O)C2CCCN(c3c4ccsc4ncn3)C2)c1,369.11392,[M-H]-,20.0,val,COc1cc(NC(=O)C2CCCN(c3ncnc4sccc34)C2)ncn1 +468205,COc1ncnc(NC(=O)C2CCCN(c3c4ccsc4ncn3)C2)c1,369.11392,[M-H]-,60.0,val,COc1cc(NC(=O)C2CCCN(c3ncnc4sccc34)C2)ncn1 +468206,COc1ncnc(NC(=O)C2CCCN(c3c4ccsc4ncn3)C2)c1,369.11392,[M-H]-,30.0,val,COc1cc(NC(=O)C2CCCN(c3ncnc4sccc34)C2)ncn1 +468207,COc1ncnc(NC(=O)C2CCCN(c3c4ccsc4ncn3)C2)c1,369.11392,[M-H]-,20.0,val,COc1cc(NC(=O)C2CCCN(c3ncnc4sccc34)C2)ncn1 +468208,COc1ncnc(NC(=O)C2CCCN(c3c4ccsc4ncn3)C2)c1,405.0906,[M+Cl]-,20.0,val,COc1cc(NC(=O)C2CCCN(c3ncnc4sccc34)C2)ncn1 +468209,COc1ncnc(NC(=O)C2CCCN(c3c4ccsc4ncn3)C2)c1,405.0906,[M+Cl]-,20.0,val,COc1cc(NC(=O)C2CCCN(c3ncnc4sccc34)C2)ncn1 +468210,COc1ncnc(NC(=O)C2CCCN(c3c4ccsc4ncn3)C2)c1,405.0906,[M+Cl]-,60.0,val,COc1cc(NC(=O)C2CCCN(c3ncnc4sccc34)C2)ncn1 +468211,COc1ncnc(NC(=O)C2CCCN(c3c4ccsc4ncn3)C2)c1,405.0906,[M+Cl]-,15.0,val,COc1cc(NC(=O)C2CCCN(c3ncnc4sccc34)C2)ncn1 +468212,COc1ncnc(NC(=O)C2CCCN(c3c4ccsc4ncn3)C2)c1,405.0906,[M+Cl]-,20.0,val,COc1cc(NC(=O)C2CCCN(c3ncnc4sccc34)C2)ncn1 +468213,CN(C)C(=O)Cc1ccccc1NC(=O)Nc1c(-c2nccs2)[nH]nc1,371.12847,[M+H]+,20.0,val,CN(C)C(=O)Cc1ccccc1NC(=O)Nc1cn[nH]c1-c1nccs1 +468214,CN(C)C(=O)Cc1ccccc1NC(=O)Nc1c(-c2nccs2)[nH]nc1,371.12847,[M+H]+,20.0,val,CN(C)C(=O)Cc1ccccc1NC(=O)Nc1cn[nH]c1-c1nccs1 +468215,CN(C)C(=O)Cc1ccccc1NC(=O)Nc1c(-c2nccs2)[nH]nc1,371.12847,[M+H]+,15.0,val,CN(C)C(=O)Cc1ccccc1NC(=O)Nc1cn[nH]c1-c1nccs1 +468216,CN(C)C(=O)Cc1ccccc1NC(=O)Nc1c(-c2nccs2)[nH]nc1,371.12847,[M+H]+,60.0,val,CN(C)C(=O)Cc1ccccc1NC(=O)Nc1cn[nH]c1-c1nccs1 +468217,CN(C)C(=O)Cc1ccccc1NC(=O)Nc1c(-c2nccs2)[nH]nc1,371.12847,[M+H]+,30.0,val,CN(C)C(=O)Cc1ccccc1NC(=O)Nc1cn[nH]c1-c1nccs1 +468218,CN(C)C(=O)Cc1ccccc1NC(=O)Nc1c(-c2nccs2)[nH]nc1,371.12847,[M+H]+,20.0,val,CN(C)C(=O)Cc1ccccc1NC(=O)Nc1cn[nH]c1-c1nccs1 +468219,CN(C)C(=O)Cc1ccccc1NC(=O)Nc1c(-c2nccs2)[nH]nc1,371.12847,[M+H]+,60.0,val,CN(C)C(=O)Cc1ccccc1NC(=O)Nc1cn[nH]c1-c1nccs1 +468220,CN(C)C(=O)Cc1ccccc1NC(=O)Nc1c(-c2nccs2)[nH]nc1,371.12847,[M+H]+,20.0,val,CN(C)C(=O)Cc1ccccc1NC(=O)Nc1cn[nH]c1-c1nccs1 +468221,O=C(CN1CCN(c2nccnc2)CC1)Nc1nc(-c2ccco2)cs1,371.12847,[M+H]+,20.0,val,O=C(CN1CCN(c2cnccn2)CC1)Nc1nc(-c2ccco2)cs1 +468222,O=C(CN1CCN(c2nccnc2)CC1)Nc1nc(-c2ccco2)cs1,371.12847,[M+H]+,20.0,val,O=C(CN1CCN(c2cnccn2)CC1)Nc1nc(-c2ccco2)cs1 +468223,O=C(CN1CCN(c2nccnc2)CC1)Nc1nc(-c2ccco2)cs1,371.12847,[M+H]+,60.0,val,O=C(CN1CCN(c2cnccn2)CC1)Nc1nc(-c2ccco2)cs1 +468224,O=C(CN1CCN(c2nccnc2)CC1)Nc1nc(-c2ccco2)cs1,371.12847,[M+H]+,30.0,val,O=C(CN1CCN(c2cnccn2)CC1)Nc1nc(-c2ccco2)cs1 +468225,O=C(CN1CCN(c2nccnc2)CC1)Nc1nc(-c2ccco2)cs1,371.12847,[M+H]+,20.0,val,O=C(CN1CCN(c2cnccn2)CC1)Nc1nc(-c2ccco2)cs1 +468226,COc1ncnc(NC(=O)C2CCCN(c3c4ccsc4ncn3)C2)c1,371.12847,[M+H]+,20.0,val,COc1cc(NC(=O)C2CCCN(c3ncnc4sccc34)C2)ncn1 +468227,COc1ncnc(NC(=O)C2CCCN(c3c4ccsc4ncn3)C2)c1,371.12847,[M+H]+,20.0,val,COc1cc(NC(=O)C2CCCN(c3ncnc4sccc34)C2)ncn1 +468228,COc1ncnc(NC(=O)C2CCCN(c3c4ccsc4ncn3)C2)c1,371.12847,[M+H]+,60.0,val,COc1cc(NC(=O)C2CCCN(c3ncnc4sccc34)C2)ncn1 +468229,COc1ncnc(NC(=O)C2CCCN(c3c4ccsc4ncn3)C2)c1,371.12847,[M+H]+,30.0,val,COc1cc(NC(=O)C2CCCN(c3ncnc4sccc34)C2)ncn1 +468230,COc1ncnc(NC(=O)C2CCCN(c3c4ccsc4ncn3)C2)c1,371.12847,[M+H]+,20.0,val,COc1cc(NC(=O)C2CCCN(c3ncnc4sccc34)C2)ncn1 +468231,c1csc(-c2[nH]ncc2CN2CCN(c3cnn4cnnc4c3)CC2)c1,365.13024,[M-H]-,20.0,val,c1csc(-c2[nH]ncc2CN2CCN(c3cnn4cnnc4c3)CC2)c1 +468232,c1csc(-c2[nH]ncc2CN2CCN(c3cnn4cnnc4c3)CC2)c1,365.13024,[M-H]-,20.0,val,c1csc(-c2[nH]ncc2CN2CCN(c3cnn4cnnc4c3)CC2)c1 +468233,c1csc(-c2[nH]ncc2CN2CCN(c3cnn4cnnc4c3)CC2)c1,365.13024,[M-H]-,45.0,val,c1csc(-c2[nH]ncc2CN2CCN(c3cnn4cnnc4c3)CC2)c1 +468234,c1csc(-c2[nH]ncc2CN2CCN(c3cnn4cnnc4c3)CC2)c1,365.13024,[M-H]-,60.0,val,c1csc(-c2[nH]ncc2CN2CCN(c3cnn4cnnc4c3)CC2)c1 +468235,c1csc(-c2[nH]ncc2CN2CCN(c3cnn4cnnc4c3)CC2)c1,365.13024,[M-H]-,20.0,val,c1csc(-c2[nH]ncc2CN2CCN(c3cnn4cnnc4c3)CC2)c1 +468236,c1csc(-c2[nH]ncc2CN2CCN(c3cnn4cnnc4c3)CC2)c1,367.14479,[M+H]+,20.0,val,c1csc(-c2[nH]ncc2CN2CCN(c3cnn4cnnc4c3)CC2)c1 +468237,c1csc(-c2[nH]ncc2CN2CCN(c3cnn4cnnc4c3)CC2)c1,367.14479,[M+H]+,20.0,val,c1csc(-c2[nH]ncc2CN2CCN(c3cnn4cnnc4c3)CC2)c1 +468238,c1csc(-c2[nH]ncc2CN2CCN(c3cnn4cnnc4c3)CC2)c1,367.14479,[M+H]+,45.0,val,c1csc(-c2[nH]ncc2CN2CCN(c3cnn4cnnc4c3)CC2)c1 +468239,c1csc(-c2[nH]ncc2CN2CCN(c3cnn4cnnc4c3)CC2)c1,367.14479,[M+H]+,60.0,val,c1csc(-c2[nH]ncc2CN2CCN(c3cnn4cnnc4c3)CC2)c1 +468240,c1csc(-c2[nH]ncc2CN2CCN(c3cnn4cnnc4c3)CC2)c1,367.14479,[M+H]+,20.0,val,c1csc(-c2[nH]ncc2CN2CCN(c3cnn4cnnc4c3)CC2)c1 +468241,c1csc(-c2[nH]ncc2CN2CCN(c3cnn4cnnc4c3)CC2)c1,367.14479,[M+H]+,45.0,val,c1csc(-c2[nH]ncc2CN2CCN(c3cnn4cnnc4c3)CC2)c1 +468242,c1csc(-c2[nH]ncc2CN2CCN(c3cnn4cnnc4c3)CC2)c1,367.14479,[M+H]+,60.0,val,c1csc(-c2[nH]ncc2CN2CCN(c3cnn4cnnc4c3)CC2)c1 +468243,c1csc(-c2[nH]ncc2CN2CCN(c3cnn4cnnc4c3)CC2)c1,367.14479,[M+H]+,20.0,val,c1csc(-c2[nH]ncc2CN2CCN(c3cnn4cnnc4c3)CC2)c1 +468244,O=C(O)/C=C/c1ccc2occc2c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,365.08781,[M-H]-,20.0,val,O=C(O)/C=C/c1ccc2occc2c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +468245,O=C(O)/C=C/c1ccc2occc2c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,365.08781,[M-H]-,20.0,val,O=C(O)/C=C/c1ccc2occc2c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +468246,O=C(O)/C=C/c1ccc2occc2c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,365.08781,[M-H]-,60.0,val,O=C(O)/C=C/c1ccc2occc2c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +468247,O=C(O)/C=C/c1ccc2occc2c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,365.08781,[M-H]-,15.0,val,O=C(O)/C=C/c1ccc2occc2c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +468248,O=C(O)/C=C/c1ccc2occc2c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,365.08781,[M-H]-,20.0,val,O=C(O)/C=C/c1ccc2occc2c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +468249,O=C(O)c1c(O)c2ccccc2c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1,365.08781,[M-H]-,20.0,val,O=C(O)c1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc2c1O +468250,O=C(O)c1c(O)c2ccccc2c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1,365.08781,[M-H]-,20.0,val,O=C(O)c1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc2c1O +468251,O=C(O)c1c(O)c2ccccc2c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1,365.08781,[M-H]-,20.0,val,O=C(O)c1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc2c1O +468252,O=C(O)/C=C/c1ccc2occc2c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,384.1289,[M+NH4]+,20.0,val,O=C(O)/C=C/c1ccc2occc2c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +468253,O=C(O)/C=C/c1ccc2occc2c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,384.1289,[M+NH4]+,20.0,val,O=C(O)/C=C/c1ccc2occc2c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +468254,O=C(O)/C=C/c1ccc2occc2c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,384.1289,[M+NH4]+,60.0,val,O=C(O)/C=C/c1ccc2occc2c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +468255,O=C(O)/C=C/c1ccc2occc2c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,384.1289,[M+NH4]+,15.0,val,O=C(O)/C=C/c1ccc2occc2c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +468256,O=C(O)/C=C/c1ccc2occc2c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,384.1289,[M+NH4]+,20.0,val,O=C(O)/C=C/c1ccc2occc2c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +468257,O=C(O)/C=C/c1ccc2occc2c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,384.1289,[M+NH4]+,60.0,val,O=C(O)/C=C/c1ccc2occc2c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +468258,O=C(O)/C=C/c1ccc2occc2c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,384.1289,[M+NH4]+,15.0,val,O=C(O)/C=C/c1ccc2occc2c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +468259,O=C(O)/C=C/c1ccc2occc2c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,384.1289,[M+NH4]+,20.0,val,O=C(O)/C=C/c1ccc2occc2c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +468260,O=C(O)/C=C\c1cc2ccoc2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,365.08781,[M-H]-,20.0,val,O=C(O)/C=C\c1cc2ccoc2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +468261,O=C(O)/C=C\c1cc2ccoc2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,365.08781,[M-H]-,20.0,val,O=C(O)/C=C\c1cc2ccoc2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +468262,O=C(O)/C=C\c1cc2ccoc2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,365.08781,[M-H]-,60.0,val,O=C(O)/C=C\c1cc2ccoc2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +468263,O=C(O)/C=C\c1cc2ccoc2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,365.08781,[M-H]-,30.0,val,O=C(O)/C=C\c1cc2ccoc2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +468264,O=C(O)/C=C\c1cc2ccoc2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,365.08781,[M-H]-,20.0,val,O=C(O)/C=C\c1cc2ccoc2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +468265,O=C(O)/C=C\c1ccc2occc2c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,365.08781,[M-H]-,20.0,val,O=C(O)/C=C\c1ccc2occc2c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +468266,O=C(O)/C=C\c1ccc2occc2c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,365.08781,[M-H]-,20.0,val,O=C(O)/C=C\c1ccc2occc2c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +468267,O=C(O)/C=C\c1ccc2occc2c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,365.08781,[M-H]-,60.0,val,O=C(O)/C=C\c1ccc2occc2c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +468268,O=C(O)/C=C\c1ccc2occc2c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,365.08781,[M-H]-,15.0,val,O=C(O)/C=C\c1ccc2occc2c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +468269,O=C(O)/C=C\c1ccc2occc2c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,365.08781,[M-H]-,20.0,val,O=C(O)/C=C\c1ccc2occc2c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +468270,C[C@H](Oc1ccc(Br)cc1)C(=O)Nc1cn(CC(=O)NC2CC2)nc1,405.05678,[M-H]-,20.0,val,C[C@H](Oc1ccc(Br)cc1)C(=O)Nc1cnn(CC(=O)NC2CC2)c1 +468271,C[C@H](Oc1ccc(Br)cc1)C(=O)Nc1cn(CC(=O)NC2CC2)nc1,405.05678,[M-H]-,20.0,val,C[C@H](Oc1ccc(Br)cc1)C(=O)Nc1cnn(CC(=O)NC2CC2)c1 +468272,C[C@H](Oc1ccc(Br)cc1)C(=O)Nc1cn(CC(=O)NC2CC2)nc1,405.05678,[M-H]-,60.0,val,C[C@H](Oc1ccc(Br)cc1)C(=O)Nc1cnn(CC(=O)NC2CC2)c1 +468273,C[C@H](Oc1ccc(Br)cc1)C(=O)Nc1cn(CC(=O)NC2CC2)nc1,405.05678,[M-H]-,30.0,val,C[C@H](Oc1ccc(Br)cc1)C(=O)Nc1cnn(CC(=O)NC2CC2)c1 +468274,C[C@H](Oc1ccc(Br)cc1)C(=O)Nc1cn(CC(=O)NC2CC2)nc1,405.05678,[M-H]-,20.0,val,C[C@H](Oc1ccc(Br)cc1)C(=O)Nc1cnn(CC(=O)NC2CC2)c1 +468275,C[C@H](Oc1ccc(Br)cc1)C(=O)Nc1cn(CC(=O)NC2CC2)nc1,405.05678,[M-H]-,60.0,val,C[C@H](Oc1ccc(Br)cc1)C(=O)Nc1cnn(CC(=O)NC2CC2)c1 +468276,C[C@H](Oc1ccc(Br)cc1)C(=O)Nc1cn(CC(=O)NC2CC2)nc1,405.05678,[M-H]-,30.0,val,C[C@H](Oc1ccc(Br)cc1)C(=O)Nc1cnn(CC(=O)NC2CC2)c1 +468277,C[C@H](Oc1ccc(Br)cc1)C(=O)Nc1cn(CC(=O)NC2CC2)nc1,405.05678,[M-H]-,20.0,val,C[C@H](Oc1ccc(Br)cc1)C(=O)Nc1cnn(CC(=O)NC2CC2)c1 +468278,C[C@H](Oc1ccc(Br)cc1)C(=O)Nc1cn(CC(=O)NC2CC2)nc1,451.06226,[M+FA]-,20.0,val,C[C@H](Oc1ccc(Br)cc1)C(=O)Nc1cnn(CC(=O)NC2CC2)c1 +468279,C[C@H](Oc1ccc(Br)cc1)C(=O)Nc1cn(CC(=O)NC2CC2)nc1,451.06226,[M+FA]-,20.0,val,C[C@H](Oc1ccc(Br)cc1)C(=O)Nc1cnn(CC(=O)NC2CC2)c1 +468280,C[C@H](Oc1ccc(Br)cc1)C(=O)Nc1cn(CC(=O)NC2CC2)nc1,451.06226,[M+FA]-,60.0,val,C[C@H](Oc1ccc(Br)cc1)C(=O)Nc1cnn(CC(=O)NC2CC2)c1 +468281,C[C@H](Oc1ccc(Br)cc1)C(=O)Nc1cn(CC(=O)NC2CC2)nc1,451.06226,[M+FA]-,15.0,val,C[C@H](Oc1ccc(Br)cc1)C(=O)Nc1cnn(CC(=O)NC2CC2)c1 +468282,C[C@H](Oc1ccc(Br)cc1)C(=O)Nc1cn(CC(=O)NC2CC2)nc1,451.06226,[M+FA]-,20.0,val,C[C@H](Oc1ccc(Br)cc1)C(=O)Nc1cnn(CC(=O)NC2CC2)c1 +468283,C[C@H](Oc1ccc(Br)cc1)C(=O)Nc1cn(CC(=O)NC2CC2)nc1,407.07133,[M+H]+,20.0,val,C[C@H](Oc1ccc(Br)cc1)C(=O)Nc1cnn(CC(=O)NC2CC2)c1 +468284,C[C@H](Oc1ccc(Br)cc1)C(=O)Nc1cn(CC(=O)NC2CC2)nc1,407.07133,[M+H]+,20.0,val,C[C@H](Oc1ccc(Br)cc1)C(=O)Nc1cnn(CC(=O)NC2CC2)c1 +468285,C[C@H](Oc1ccc(Br)cc1)C(=O)Nc1cn(CC(=O)NC2CC2)nc1,407.07133,[M+H]+,60.0,val,C[C@H](Oc1ccc(Br)cc1)C(=O)Nc1cnn(CC(=O)NC2CC2)c1 +468286,C[C@H](Oc1ccc(Br)cc1)C(=O)Nc1cn(CC(=O)NC2CC2)nc1,407.07133,[M+H]+,30.0,val,C[C@H](Oc1ccc(Br)cc1)C(=O)Nc1cnn(CC(=O)NC2CC2)c1 +468287,C[C@H](Oc1ccc(Br)cc1)C(=O)Nc1cn(CC(=O)NC2CC2)nc1,407.07133,[M+H]+,20.0,val,C[C@H](Oc1ccc(Br)cc1)C(=O)Nc1cnn(CC(=O)NC2CC2)c1 +468288,COc1ccc(Br)c(C(=O)N2CCC(n3cc(NC(C)=O)cn3)C2)c1,405.05678,[M-H]-,20.0,val,COc1ccc(Br)c(C(=O)N2CCC(n3cc(NC(C)=O)cn3)C2)c1 +468289,COc1ccc(Br)c(C(=O)N2CCC(n3cc(NC(C)=O)cn3)C2)c1,405.05678,[M-H]-,20.0,val,COc1ccc(Br)c(C(=O)N2CCC(n3cc(NC(C)=O)cn3)C2)c1 +468290,COc1ccc(Br)c(C(=O)N2CCC(n3cc(NC(C)=O)cn3)C2)c1,405.05678,[M-H]-,45.0,val,COc1ccc(Br)c(C(=O)N2CCC(n3cc(NC(C)=O)cn3)C2)c1 +468291,COc1ccc(Br)c(C(=O)N2CCC(n3cc(NC(C)=O)cn3)C2)c1,405.05678,[M-H]-,60.0,val,COc1ccc(Br)c(C(=O)N2CCC(n3cc(NC(C)=O)cn3)C2)c1 +468292,COc1ccc(Br)c(C(=O)N2CCC(n3cc(NC(C)=O)cn3)C2)c1,405.05678,[M-H]-,20.0,val,COc1ccc(Br)c(C(=O)N2CCC(n3cc(NC(C)=O)cn3)C2)c1 +468293,COc1ccc(Br)c(C(=O)N2CCC(n3cc(NC(C)=O)cn3)C2)c1,441.03345,[M+Cl]-,20.0,val,COc1ccc(Br)c(C(=O)N2CCC(n3cc(NC(C)=O)cn3)C2)c1 +468294,COc1ccc(Br)c(C(=O)N2CCC(n3cc(NC(C)=O)cn3)C2)c1,441.03345,[M+Cl]-,20.0,val,COc1ccc(Br)c(C(=O)N2CCC(n3cc(NC(C)=O)cn3)C2)c1 +468295,COc1ccc(Br)c(C(=O)N2CCC(n3cc(NC(C)=O)cn3)C2)c1,441.03345,[M+Cl]-,60.0,val,COc1ccc(Br)c(C(=O)N2CCC(n3cc(NC(C)=O)cn3)C2)c1 +468296,COc1ccc(Br)c(C(=O)N2CCC(n3cc(NC(C)=O)cn3)C2)c1,451.06226,[M+FA]-,20.0,val,COc1ccc(Br)c(C(=O)N2CCC(n3cc(NC(C)=O)cn3)C2)c1 +468297,COc1ccc(Br)c(C(=O)N2CCC(n3cc(NC(C)=O)cn3)C2)c1,451.06226,[M+FA]-,20.0,val,COc1ccc(Br)c(C(=O)N2CCC(n3cc(NC(C)=O)cn3)C2)c1 +468298,COc1ccc(Br)c(C(=O)N2CCC(n3cc(NC(C)=O)cn3)C2)c1,451.06226,[M+FA]-,60.0,val,COc1ccc(Br)c(C(=O)N2CCC(n3cc(NC(C)=O)cn3)C2)c1 +468299,COc1ccc(Br)c(C(=O)N2CCC(n3cc(NC(C)=O)cn3)C2)c1,451.06226,[M+FA]-,15.0,val,COc1ccc(Br)c(C(=O)N2CCC(n3cc(NC(C)=O)cn3)C2)c1 +468300,COc1ccc(Br)c(C(=O)N2CCC(n3cc(NC(C)=O)cn3)C2)c1,451.06226,[M+FA]-,20.0,val,COc1ccc(Br)c(C(=O)N2CCC(n3cc(NC(C)=O)cn3)C2)c1 +468301,COc1ccc(Br)c(C(=O)N2CCC(n3cc(NC(C)=O)cn3)C2)c1,451.06226,[M+FA]-,60.0,val,COc1ccc(Br)c(C(=O)N2CCC(n3cc(NC(C)=O)cn3)C2)c1 +468302,COc1ccc(Br)c(C(=O)N2CCC(n3cc(NC(C)=O)cn3)C2)c1,451.06226,[M+FA]-,15.0,val,COc1ccc(Br)c(C(=O)N2CCC(n3cc(NC(C)=O)cn3)C2)c1 +468303,COc1ccc(Br)c(C(=O)N2CCC(n3cc(NC(C)=O)cn3)C2)c1,451.06226,[M+FA]-,20.0,val,COc1ccc(Br)c(C(=O)N2CCC(n3cc(NC(C)=O)cn3)C2)c1 +468304,COc1ccc(Br)c(C(=O)N2CCC(n3cc(NC(C)=O)cn3)C2)c1,407.07133,[M+H]+,20.0,val,COc1ccc(Br)c(C(=O)N2CCC(n3cc(NC(C)=O)cn3)C2)c1 +468305,COc1ccc(Br)c(C(=O)N2CCC(n3cc(NC(C)=O)cn3)C2)c1,407.07133,[M+H]+,20.0,val,COc1ccc(Br)c(C(=O)N2CCC(n3cc(NC(C)=O)cn3)C2)c1 +468306,COc1ccc(Br)c(C(=O)N2CCC(n3cc(NC(C)=O)cn3)C2)c1,407.07133,[M+H]+,60.0,val,COc1ccc(Br)c(C(=O)N2CCC(n3cc(NC(C)=O)cn3)C2)c1 +468307,COc1ccc(Br)c(C(=O)N2CCC(n3cc(NC(C)=O)cn3)C2)c1,407.07133,[M+H]+,30.0,val,COc1ccc(Br)c(C(=O)N2CCC(n3cc(NC(C)=O)cn3)C2)c1 +468308,COc1ccc(Br)c(C(=O)N2CCC(n3cc(NC(C)=O)cn3)C2)c1,407.07133,[M+H]+,20.0,val,COc1ccc(Br)c(C(=O)N2CCC(n3cc(NC(C)=O)cn3)C2)c1 +468309,COc1ccc(Br)c(C(=O)N2CCC(n3cc(NC(C)=O)cn3)C2)c1,407.07133,[M+H]+,30.0,val,COc1ccc(Br)c(C(=O)N2CCC(n3cc(NC(C)=O)cn3)C2)c1 +468310,COc1ccc(Br)c(C(=O)N2CCC(n3cc(NC(C)=O)cn3)C2)c1,407.07133,[M+H]+,60.0,val,COc1ccc(Br)c(C(=O)N2CCC(n3cc(NC(C)=O)cn3)C2)c1 +468311,COc1ccc(Br)c(C(=O)N2CCC(n3cc(NC(C)=O)cn3)C2)c1,407.07133,[M+H]+,20.0,val,COc1ccc(Br)c(C(=O)N2CCC(n3cc(NC(C)=O)cn3)C2)c1 +468312,O=C(CN1CCN(c2nc3cc(Cl)c(Cl)cc3nc2)CC1)NC1CC1,424.09487,[M+FA]-,15.0,val,O=C(CN1CCN(c2cnc3cc(Cl)c(Cl)cc3n2)CC1)NC1CC1 +468313,O=C(CN1CCN(c2nc3cc(Cl)c(Cl)cc3nc2)CC1)NC1CC1,424.09487,[M+FA]-,60.0,val,O=C(CN1CCN(c2cnc3cc(Cl)c(Cl)cc3n2)CC1)NC1CC1 +468314,O=C(CN1CCN(c2nc3cc(Cl)c(Cl)cc3nc2)CC1)NC1CC1,424.09487,[M+FA]-,15.0,val,O=C(CN1CCN(c2cnc3cc(Cl)c(Cl)cc3n2)CC1)NC1CC1 +468315,O=C(CN1CCN(c2nc3cc(Cl)c(Cl)cc3nc2)CC1)NC1CC1,380.10394,[M+H]+,20.0,val,O=C(CN1CCN(c2cnc3cc(Cl)c(Cl)cc3n2)CC1)NC1CC1 +468316,O=C(CN1CCN(c2nc3cc(Cl)c(Cl)cc3nc2)CC1)NC1CC1,380.10394,[M+H]+,20.0,val,O=C(CN1CCN(c2cnc3cc(Cl)c(Cl)cc3n2)CC1)NC1CC1 +468317,O=C(CN1CCN(c2nc3cc(Cl)c(Cl)cc3nc2)CC1)NC1CC1,380.10394,[M+H]+,60.0,val,O=C(CN1CCN(c2cnc3cc(Cl)c(Cl)cc3n2)CC1)NC1CC1 +468318,O=C(CN1CCN(c2nc3cc(Cl)c(Cl)cc3nc2)CC1)NC1CC1,380.10394,[M+H]+,30.0,val,O=C(CN1CCN(c2cnc3cc(Cl)c(Cl)cc3n2)CC1)NC1CC1 +468319,O=C(CN1CCN(c2nc3cc(Cl)c(Cl)cc3nc2)CC1)NC1CC1,380.10394,[M+H]+,20.0,val,O=C(CN1CCN(c2cnc3cc(Cl)c(Cl)cc3n2)CC1)NC1CC1 +468320,O=C(CN1CCN(c2nc3cc(Cl)c(Cl)cc3nc2)CC1)NC1CC1,380.10394,[M+H]+,60.0,val,O=C(CN1CCN(c2cnc3cc(Cl)c(Cl)cc3n2)CC1)NC1CC1 +468321,O=C(CN1CCN(c2nc3cc(Cl)c(Cl)cc3nc2)CC1)NC1CC1,380.10394,[M+H]+,30.0,val,O=C(CN1CCN(c2cnc3cc(Cl)c(Cl)cc3n2)CC1)NC1CC1 +468322,O=C(CN1CCN(c2nc3cc(Cl)c(Cl)cc3nc2)CC1)NC1CC1,380.10394,[M+H]+,20.0,val,O=C(CN1CCN(c2cnc3cc(Cl)c(Cl)cc3n2)CC1)NC1CC1 +468323,Cc1nnc(CNC(=O)C2CCCN2C(=O)c2c(Cl)ccc(Cl)c2)n1C,394.0843,[M-H]-,20.0,val,Cc1nnc(CNC(=O)C2CCCN2C(=O)c2cc(Cl)ccc2Cl)n1C +468324,Cc1nnc(CNC(=O)C2CCCN2C(=O)c2c(Cl)ccc(Cl)c2)n1C,394.0843,[M-H]-,20.0,val,Cc1nnc(CNC(=O)C2CCCN2C(=O)c2cc(Cl)ccc2Cl)n1C +468325,Cc1nnc(CNC(=O)C2CCCN2C(=O)c2c(Cl)ccc(Cl)c2)n1C,394.0843,[M-H]-,15.0,val,Cc1nnc(CNC(=O)C2CCCN2C(=O)c2cc(Cl)ccc2Cl)n1C +468326,Cc1nnc(CNC(=O)C2CCCN2C(=O)c2c(Cl)ccc(Cl)c2)n1C,394.0843,[M-H]-,60.0,val,Cc1nnc(CNC(=O)C2CCCN2C(=O)c2cc(Cl)ccc2Cl)n1C +468327,Cc1nnc(CNC(=O)C2CCCN2C(=O)c2c(Cl)ccc(Cl)c2)n1C,394.0843,[M-H]-,30.0,val,Cc1nnc(CNC(=O)C2CCCN2C(=O)c2cc(Cl)ccc2Cl)n1C +468328,Cc1nnc(CNC(=O)C2CCCN2C(=O)c2c(Cl)ccc(Cl)c2)n1C,394.0843,[M-H]-,20.0,val,Cc1nnc(CNC(=O)C2CCCN2C(=O)c2cc(Cl)ccc2Cl)n1C +468329,Cc1nnc(CNC(=O)C2CCCN2C(=O)c2c(Cl)ccc(Cl)c2)n1C,394.0843,[M-H]-,60.0,val,Cc1nnc(CNC(=O)C2CCCN2C(=O)c2cc(Cl)ccc2Cl)n1C +468330,Cc1nnc(CNC(=O)C2CCCN2C(=O)c2c(Cl)ccc(Cl)c2)n1C,394.0843,[M-H]-,20.0,val,Cc1nnc(CNC(=O)C2CCCN2C(=O)c2cc(Cl)ccc2Cl)n1C +468331,Cc1nnc(CNC(=O)C2CCCN2C(=O)c2c(Cl)ccc(Cl)c2)n1C,430.06098,[M+Cl]-,20.0,val,Cc1nnc(CNC(=O)C2CCCN2C(=O)c2cc(Cl)ccc2Cl)n1C +468332,Cc1nnc(CNC(=O)C2CCCN2C(=O)c2c(Cl)ccc(Cl)c2)n1C,440.08978,[M+FA]-,20.0,val,Cc1nnc(CNC(=O)C2CCCN2C(=O)c2cc(Cl)ccc2Cl)n1C +468333,Cc1nnc(CNC(=O)C2CCCN2C(=O)c2c(Cl)ccc(Cl)c2)n1C,440.08978,[M+FA]-,20.0,val,Cc1nnc(CNC(=O)C2CCCN2C(=O)c2cc(Cl)ccc2Cl)n1C +468334,Cc1nnc(CNC(=O)C2CCCN2C(=O)c2c(Cl)ccc(Cl)c2)n1C,440.08978,[M+FA]-,60.0,val,Cc1nnc(CNC(=O)C2CCCN2C(=O)c2cc(Cl)ccc2Cl)n1C +468335,Cc1nnc(CNC(=O)C2CCCN2C(=O)c2c(Cl)ccc(Cl)c2)n1C,440.08978,[M+FA]-,15.0,val,Cc1nnc(CNC(=O)C2CCCN2C(=O)c2cc(Cl)ccc2Cl)n1C +468336,Cc1nnc(CNC(=O)C2CCCN2C(=O)c2c(Cl)ccc(Cl)c2)n1C,440.08978,[M+FA]-,20.0,val,Cc1nnc(CNC(=O)C2CCCN2C(=O)c2cc(Cl)ccc2Cl)n1C +468337,Cc1nnc(CNC(=O)C2CCCN2C(=O)c2c(Cl)ccc(Cl)c2)n1C,440.08978,[M+FA]-,60.0,val,Cc1nnc(CNC(=O)C2CCCN2C(=O)c2cc(Cl)ccc2Cl)n1C +468338,Cc1nnc(CNC(=O)C2CCCN2C(=O)c2c(Cl)ccc(Cl)c2)n1C,440.08978,[M+FA]-,15.0,val,Cc1nnc(CNC(=O)C2CCCN2C(=O)c2cc(Cl)ccc2Cl)n1C +468339,Cc1nnc(CNC(=O)C2CCCN2C(=O)c2c(Cl)ccc(Cl)c2)n1C,440.08978,[M+FA]-,20.0,val,Cc1nnc(CNC(=O)C2CCCN2C(=O)c2cc(Cl)ccc2Cl)n1C +468340,Cc1nnc(CNC(=O)C2CCCN2C(=O)c2c(Cl)ccc(Cl)c2)n1C,396.09886,[M+H]+,20.0,val,Cc1nnc(CNC(=O)C2CCCN2C(=O)c2cc(Cl)ccc2Cl)n1C +468341,Cc1nnc(CNC(=O)C2CCCN2C(=O)c2c(Cl)ccc(Cl)c2)n1C,396.09886,[M+H]+,20.0,val,Cc1nnc(CNC(=O)C2CCCN2C(=O)c2cc(Cl)ccc2Cl)n1C +468342,Cc1nnc(CNC(=O)C2CCCN2C(=O)c2c(Cl)ccc(Cl)c2)n1C,396.09886,[M+H]+,30.0,val,Cc1nnc(CNC(=O)C2CCCN2C(=O)c2cc(Cl)ccc2Cl)n1C +468343,Cc1nnc(CNC(=O)C2CCCN2C(=O)c2c(Cl)ccc(Cl)c2)n1C,396.09886,[M+H]+,60.0,val,Cc1nnc(CNC(=O)C2CCCN2C(=O)c2cc(Cl)ccc2Cl)n1C +468344,Cc1nnc(CNC(=O)C2CCCN2C(=O)c2c(Cl)ccc(Cl)c2)n1C,396.09886,[M+H]+,15.0,val,Cc1nnc(CNC(=O)C2CCCN2C(=O)c2cc(Cl)ccc2Cl)n1C +468345,Cc1nnc(CNC(=O)C2CCCN2C(=O)c2c(Cl)ccc(Cl)c2)n1C,396.09886,[M+H]+,20.0,val,Cc1nnc(CNC(=O)C2CCCN2C(=O)c2cc(Cl)ccc2Cl)n1C +468346,Cc1nnc(CNC(=O)C2CCCN2C(=O)c2c(Cl)ccc(Cl)c2)n1C,396.09886,[M+H]+,60.0,val,Cc1nnc(CNC(=O)C2CCCN2C(=O)c2cc(Cl)ccc2Cl)n1C +468347,Cc1nnc(CNC(=O)C2CCCN2C(=O)c2c(Cl)ccc(Cl)c2)n1C,396.09886,[M+H]+,20.0,val,Cc1nnc(CNC(=O)C2CCCN2C(=O)c2cc(Cl)ccc2Cl)n1C +468348,Cn1c(=O)n(CCC(C)(C)O)c2c1ccc(Nc1nc(Cl)ncc1Cl)c2,394.0843,[M-H]-,20.0,val,Cn1c(=O)n(CCC(C)(C)O)c2cc(Nc3nc(Cl)ncc3Cl)ccc21 +468349,Cn1c(=O)n(CCC(C)(C)O)c2c1ccc(Nc1nc(Cl)ncc1Cl)c2,394.0843,[M-H]-,20.0,val,Cn1c(=O)n(CCC(C)(C)O)c2cc(Nc3nc(Cl)ncc3Cl)ccc21 +468350,Cn1c(=O)n(CCC(C)(C)O)c2c1ccc(Nc1nc(Cl)ncc1Cl)c2,394.0843,[M-H]-,60.0,val,Cn1c(=O)n(CCC(C)(C)O)c2cc(Nc3nc(Cl)ncc3Cl)ccc21 +468351,Cn1c(=O)n(CCC(C)(C)O)c2c1ccc(Nc1nc(Cl)ncc1Cl)c2,394.0843,[M-H]-,20.0,val,Cn1c(=O)n(CCC(C)(C)O)c2cc(Nc3nc(Cl)ncc3Cl)ccc21 +468352,Cn1c(=O)n(CCC(C)(C)O)c2c1ccc(Nc1nc(Cl)ncc1Cl)c2,394.0843,[M-H]-,45.0,val,Cn1c(=O)n(CCC(C)(C)O)c2cc(Nc3nc(Cl)ncc3Cl)ccc21 +468353,Cn1c(=O)n(CCC(C)(C)O)c2c1ccc(Nc1nc(Cl)ncc1Cl)c2,394.0843,[M-H]-,60.0,val,Cn1c(=O)n(CCC(C)(C)O)c2cc(Nc3nc(Cl)ncc3Cl)ccc21 +468354,Cn1c(=O)n(CCC(C)(C)O)c2c1ccc(Nc1nc(Cl)ncc1Cl)c2,394.0843,[M-H]-,20.0,val,Cn1c(=O)n(CCC(C)(C)O)c2cc(Nc3nc(Cl)ncc3Cl)ccc21 +468355,Cn1c(=O)n(CCC(C)(C)O)c2c1ccc(Nc1nc(Cl)ncc1Cl)c2,394.0843,[M-H]-,45.0,val,Cn1c(=O)n(CCC(C)(C)O)c2cc(Nc3nc(Cl)ncc3Cl)ccc21 +468356,Cn1c(=O)n(CCC(C)(C)O)c2c1ccc(Nc1nc(Cl)ncc1Cl)c2,430.06098,[M+Cl]-,20.0,val,Cn1c(=O)n(CCC(C)(C)O)c2cc(Nc3nc(Cl)ncc3Cl)ccc21 +468357,Cn1c(=O)n(CCC(C)(C)O)c2c1ccc(Nc1nc(Cl)ncc1Cl)c2,430.06098,[M+Cl]-,20.0,val,Cn1c(=O)n(CCC(C)(C)O)c2cc(Nc3nc(Cl)ncc3Cl)ccc21 +468358,Cn1c(=O)n(CCC(C)(C)O)c2c1ccc(Nc1nc(Cl)ncc1Cl)c2,430.06098,[M+Cl]-,15.0,val,Cn1c(=O)n(CCC(C)(C)O)c2cc(Nc3nc(Cl)ncc3Cl)ccc21 +468359,Cn1c(=O)n(CCC(C)(C)O)c2c1ccc(Nc1nc(Cl)ncc1Cl)c2,430.06098,[M+Cl]-,20.0,val,Cn1c(=O)n(CCC(C)(C)O)c2cc(Nc3nc(Cl)ncc3Cl)ccc21 +468360,Cn1c(=O)n(CCC(C)(C)O)c2c1ccc(Nc1nc(Cl)ncc1Cl)c2,378.0883,[M+H-H2O]+,20.0,val,Cn1c(=O)n(CCC(C)(C)O)c2cc(Nc3nc(Cl)ncc3Cl)ccc21 +468361,Cn1c(=O)n(CCC(C)(C)O)c2c1ccc(Nc1nc(Cl)ncc1Cl)c2,378.0883,[M+H-H2O]+,20.0,val,Cn1c(=O)n(CCC(C)(C)O)c2cc(Nc3nc(Cl)ncc3Cl)ccc21 +468362,Cn1c(=O)n(CCC(C)(C)O)c2c1ccc(Nc1nc(Cl)ncc1Cl)c2,378.0883,[M+H-H2O]+,60.0,val,Cn1c(=O)n(CCC(C)(C)O)c2cc(Nc3nc(Cl)ncc3Cl)ccc21 +468363,Cn1c(=O)n(CCC(C)(C)O)c2c1ccc(Nc1nc(Cl)ncc1Cl)c2,378.0883,[M+H-H2O]+,30.0,val,Cn1c(=O)n(CCC(C)(C)O)c2cc(Nc3nc(Cl)ncc3Cl)ccc21 +468364,Cn1c(=O)n(CCC(C)(C)O)c2c1ccc(Nc1nc(Cl)ncc1Cl)c2,378.0883,[M+H-H2O]+,20.0,val,Cn1c(=O)n(CCC(C)(C)O)c2cc(Nc3nc(Cl)ncc3Cl)ccc21 +468365,Cn1c(=O)n(CCC(C)(C)O)c2c1ccc(Nc1nc(Cl)ncc1Cl)c2,396.09886,[M+H]+,20.0,val,Cn1c(=O)n(CCC(C)(C)O)c2cc(Nc3nc(Cl)ncc3Cl)ccc21 +468366,Cn1c(=O)n(CCC(C)(C)O)c2c1ccc(Nc1nc(Cl)ncc1Cl)c2,396.09886,[M+H]+,20.0,val,Cn1c(=O)n(CCC(C)(C)O)c2cc(Nc3nc(Cl)ncc3Cl)ccc21 +468367,Cn1c(=O)n(CCC(C)(C)O)c2c1ccc(Nc1nc(Cl)ncc1Cl)c2,396.09886,[M+H]+,60.0,val,Cn1c(=O)n(CCC(C)(C)O)c2cc(Nc3nc(Cl)ncc3Cl)ccc21 +468368,Cn1c(=O)n(CCC(C)(C)O)c2c1ccc(Nc1nc(Cl)ncc1Cl)c2,396.09886,[M+H]+,15.0,val,Cn1c(=O)n(CCC(C)(C)O)c2cc(Nc3nc(Cl)ncc3Cl)ccc21 +468369,Cn1c(=O)n(CCC(C)(C)O)c2c1ccc(Nc1nc(Cl)ncc1Cl)c2,396.09886,[M+H]+,20.0,val,Cn1c(=O)n(CCC(C)(C)O)c2cc(Nc3nc(Cl)ncc3Cl)ccc21 +468370,CC(C)CN1CCn2cc(S(=O)(=O)Nc3c(F)cc(Cl)cc3)cc2C1=O,398.07469,[M-H]-,20.0,val,CC(C)CN1CCn2cc(S(=O)(=O)Nc3ccc(Cl)cc3F)cc2C1=O +468371,CC(C)CN1CCn2cc(S(=O)(=O)Nc3c(F)cc(Cl)cc3)cc2C1=O,398.07469,[M-H]-,20.0,val,CC(C)CN1CCn2cc(S(=O)(=O)Nc3ccc(Cl)cc3F)cc2C1=O +468372,CC(C)CN1CCn2cc(S(=O)(=O)Nc3c(F)cc(Cl)cc3)cc2C1=O,398.07469,[M-H]-,60.0,val,CC(C)CN1CCn2cc(S(=O)(=O)Nc3ccc(Cl)cc3F)cc2C1=O +468373,CC(C)CN1CCn2cc(S(=O)(=O)Nc3c(F)cc(Cl)cc3)cc2C1=O,398.07469,[M-H]-,20.0,val,CC(C)CN1CCn2cc(S(=O)(=O)Nc3ccc(Cl)cc3F)cc2C1=O +468374,CC(C)CN1CCn2cc(S(=O)(=O)Nc3c(F)cc(Cl)cc3)cc2C1=O,398.07469,[M-H]-,60.0,val,CC(C)CN1CCn2cc(S(=O)(=O)Nc3ccc(Cl)cc3F)cc2C1=O +468375,CC(C)CN1CCn2cc(S(=O)(=O)Nc3c(F)cc(Cl)cc3)cc2C1=O,398.07469,[M-H]-,20.0,val,CC(C)CN1CCn2cc(S(=O)(=O)Nc3ccc(Cl)cc3F)cc2C1=O +468376,CC(C)CN1CCn2cc(S(=O)(=O)Nc3c(F)cc(Cl)cc3)cc2C1=O,400.08924,[M+H]+,20.0,val,CC(C)CN1CCn2cc(S(=O)(=O)Nc3ccc(Cl)cc3F)cc2C1=O +468377,CC(C)CN1CCn2cc(S(=O)(=O)Nc3c(F)cc(Cl)cc3)cc2C1=O,400.08924,[M+H]+,20.0,val,CC(C)CN1CCn2cc(S(=O)(=O)Nc3ccc(Cl)cc3F)cc2C1=O +468378,CC(C)CN1CCn2cc(S(=O)(=O)Nc3c(F)cc(Cl)cc3)cc2C1=O,400.08924,[M+H]+,60.0,val,CC(C)CN1CCn2cc(S(=O)(=O)Nc3ccc(Cl)cc3F)cc2C1=O +468379,CC(C)CN1CCn2cc(S(=O)(=O)Nc3c(F)cc(Cl)cc3)cc2C1=O,400.08924,[M+H]+,20.0,val,CC(C)CN1CCn2cc(S(=O)(=O)Nc3ccc(Cl)cc3F)cc2C1=O +468380,CC(C)CN1CCn2cc(S(=O)(=O)Nc3c(F)cc(Cl)cc3)cc2C1=O,400.08924,[M+H]+,45.0,val,CC(C)CN1CCn2cc(S(=O)(=O)Nc3ccc(Cl)cc3F)cc2C1=O +468381,Cc1c(NC(=O)c2cc(S(=O)(=O)N3CCCC3)c(C)o2)cc(Cl)cc1,381.06813,[M-H]-,20.0,val,Cc1ccc(Cl)cc1NC(=O)c1cc(S(=O)(=O)N2CCCC2)c(C)o1 +468382,Cc1c(NC(=O)c2cc(S(=O)(=O)N3CCCC3)c(C)o2)cc(Cl)cc1,381.06813,[M-H]-,20.0,val,Cc1ccc(Cl)cc1NC(=O)c1cc(S(=O)(=O)N2CCCC2)c(C)o1 +468383,Cc1c(NC(=O)c2cc(S(=O)(=O)N3CCCC3)c(C)o2)cc(Cl)cc1,381.06813,[M-H]-,60.0,val,Cc1ccc(Cl)cc1NC(=O)c1cc(S(=O)(=O)N2CCCC2)c(C)o1 +468384,Cc1c(NC(=O)c2cc(S(=O)(=O)N3CCCC3)c(C)o2)cc(Cl)cc1,381.06813,[M-H]-,30.0,val,Cc1ccc(Cl)cc1NC(=O)c1cc(S(=O)(=O)N2CCCC2)c(C)o1 +468385,Cc1c(NC(=O)c2cc(S(=O)(=O)N3CCCC3)c(C)o2)cc(Cl)cc1,381.06813,[M-H]-,20.0,val,Cc1ccc(Cl)cc1NC(=O)c1cc(S(=O)(=O)N2CCCC2)c(C)o1 +468386,Cc1c(NC(=O)c2cc(S(=O)(=O)N3CCCC3)c(C)o2)cc(Cl)cc1,381.06813,[M-H]-,60.0,val,Cc1ccc(Cl)cc1NC(=O)c1cc(S(=O)(=O)N2CCCC2)c(C)o1 +468387,Cc1c(NC(=O)c2cc(S(=O)(=O)N3CCCC3)c(C)o2)cc(Cl)cc1,381.06813,[M-H]-,30.0,val,Cc1ccc(Cl)cc1NC(=O)c1cc(S(=O)(=O)N2CCCC2)c(C)o1 +468388,Cc1c(NC(=O)c2cc(S(=O)(=O)N3CCCC3)c(C)o2)cc(Cl)cc1,381.06813,[M-H]-,20.0,val,Cc1ccc(Cl)cc1NC(=O)c1cc(S(=O)(=O)N2CCCC2)c(C)o1 +468389,Cc1c(NC(=O)c2cc(S(=O)(=O)N3CCCC3)c(C)o2)cc(Cl)cc1,383.08268,[M+H]+,20.0,val,Cc1ccc(Cl)cc1NC(=O)c1cc(S(=O)(=O)N2CCCC2)c(C)o1 +468390,Cc1c(NC(=O)c2cc(S(=O)(=O)N3CCCC3)c(C)o2)cc(Cl)cc1,383.08268,[M+H]+,20.0,val,Cc1ccc(Cl)cc1NC(=O)c1cc(S(=O)(=O)N2CCCC2)c(C)o1 +468391,Cc1c(NC(=O)c2cc(S(=O)(=O)N3CCCC3)c(C)o2)cc(Cl)cc1,383.08268,[M+H]+,60.0,val,Cc1ccc(Cl)cc1NC(=O)c1cc(S(=O)(=O)N2CCCC2)c(C)o1 +468392,Cc1c(NC(=O)c2cc(S(=O)(=O)N3CCCC3)c(C)o2)cc(Cl)cc1,383.08268,[M+H]+,20.0,val,Cc1ccc(Cl)cc1NC(=O)c1cc(S(=O)(=O)N2CCCC2)c(C)o1 +468393,Cc1c(NC(=O)c2cc(S(=O)(=O)N3CCCC3)c(C)o2)cc(Cl)cc1,383.08268,[M+H]+,45.0,val,Cc1ccc(Cl)cc1NC(=O)c1cc(S(=O)(=O)N2CCCC2)c(C)o1 +468394,Cn1nnc2c1CCC(NC(=O)[C@H]1C[C@@H]1c1ccc(Cl)cc1)C2,329.11746,[M-H]-,20.0,val,Cn1nnc2c1CCC(NC(=O)[C@H]1C[C@@H]1c1ccc(Cl)cc1)C2 +468395,Cn1nnc2c1CCC(NC(=O)[C@H]1C[C@@H]1c1ccc(Cl)cc1)C2,329.11746,[M-H]-,60.0,val,Cn1nnc2c1CCC(NC(=O)[C@H]1C[C@@H]1c1ccc(Cl)cc1)C2 +468396,Cn1nnc2c1CCC(NC(=O)[C@H]1C[C@@H]1c1ccc(Cl)cc1)C2,329.11746,[M-H]-,30.0,val,Cn1nnc2c1CCC(NC(=O)[C@H]1C[C@@H]1c1ccc(Cl)cc1)C2 +468397,Cn1nnc2c1CCC(NC(=O)[C@H]1C[C@@H]1c1ccc(Cl)cc1)C2,329.11746,[M-H]-,20.0,val,Cn1nnc2c1CCC(NC(=O)[C@H]1C[C@@H]1c1ccc(Cl)cc1)C2 +468398,Cn1nnc2c1CCC(NC(=O)[C@H]1C[C@@H]1c1ccc(Cl)cc1)C2,365.09414,[M+Cl]-,20.0,val,Cn1nnc2c1CCC(NC(=O)[C@H]1C[C@@H]1c1ccc(Cl)cc1)C2 +468399,Cn1nnc2c1CCC(NC(=O)[C@H]1C[C@@H]1c1ccc(Cl)cc1)C2,365.09414,[M+Cl]-,20.0,val,Cn1nnc2c1CCC(NC(=O)[C@H]1C[C@@H]1c1ccc(Cl)cc1)C2 +468400,Cn1nnc2c1CCC(NC(=O)[C@H]1C[C@@H]1c1ccc(Cl)cc1)C2,365.09414,[M+Cl]-,15.0,val,Cn1nnc2c1CCC(NC(=O)[C@H]1C[C@@H]1c1ccc(Cl)cc1)C2 +468401,Cn1nnc2c1CCC(NC(=O)[C@H]1C[C@@H]1c1ccc(Cl)cc1)C2,375.12294,[M+FA]-,20.0,val,Cn1nnc2c1CCC(NC(=O)[C@H]1C[C@@H]1c1ccc(Cl)cc1)C2 +468402,Cn1nnc2c1CCC(NC(=O)[C@H]1C[C@@H]1c1ccc(Cl)cc1)C2,375.12294,[M+FA]-,20.0,val,Cn1nnc2c1CCC(NC(=O)[C@H]1C[C@@H]1c1ccc(Cl)cc1)C2 +468403,Cn1nnc2c1CCC(NC(=O)[C@H]1C[C@@H]1c1ccc(Cl)cc1)C2,375.12294,[M+FA]-,60.0,val,Cn1nnc2c1CCC(NC(=O)[C@H]1C[C@@H]1c1ccc(Cl)cc1)C2 +468404,Cn1nnc2c1CCC(NC(=O)[C@H]1C[C@@H]1c1ccc(Cl)cc1)C2,375.12294,[M+FA]-,15.0,val,Cn1nnc2c1CCC(NC(=O)[C@H]1C[C@@H]1c1ccc(Cl)cc1)C2 +468405,Cn1nnc2c1CCC(NC(=O)[C@H]1C[C@@H]1c1ccc(Cl)cc1)C2,375.12294,[M+FA]-,20.0,val,Cn1nnc2c1CCC(NC(=O)[C@H]1C[C@@H]1c1ccc(Cl)cc1)C2 +468406,CC1(C)CN(C(=O)C2CCc3nncn3C2)c2c1c(Cl)ccc2,375.12294,[M+FA]-,20.0,val,CC1(C)CN(C(=O)C2CCc3nncn3C2)c2cccc(Cl)c21 +468407,CC1(C)CN(C(=O)C2CCc3nncn3C2)c2c1c(Cl)ccc2,375.12294,[M+FA]-,20.0,val,CC1(C)CN(C(=O)C2CCc3nncn3C2)c2cccc(Cl)c21 +468408,CC1(C)CN(C(=O)C2CCc3nncn3C2)c2c1c(Cl)ccc2,375.12294,[M+FA]-,60.0,val,CC1(C)CN(C(=O)C2CCc3nncn3C2)c2cccc(Cl)c21 +468409,CC1(C)CN(C(=O)C2CCc3nncn3C2)c2c1c(Cl)ccc2,375.12294,[M+FA]-,15.0,val,CC1(C)CN(C(=O)C2CCc3nncn3C2)c2cccc(Cl)c21 +468410,CC1(C)CN(C(=O)C2CCc3nncn3C2)c2c1c(Cl)ccc2,375.12294,[M+FA]-,20.0,val,CC1(C)CN(C(=O)C2CCc3nncn3C2)c2cccc(Cl)c21 +468411,CC1(C)CN(C(=O)C2CCc3nncn3C2)c2c1c(Cl)ccc2,375.12294,[M+FA]-,60.0,val,CC1(C)CN(C(=O)C2CCc3nncn3C2)c2cccc(Cl)c21 +468412,CC1(C)CN(C(=O)C2CCc3nncn3C2)c2c1c(Cl)ccc2,375.12294,[M+FA]-,15.0,val,CC1(C)CN(C(=O)C2CCc3nncn3C2)c2cccc(Cl)c21 +468413,CC1(C)CN(C(=O)C2CCc3nncn3C2)c2c1c(Cl)ccc2,375.12294,[M+FA]-,20.0,val,CC1(C)CN(C(=O)C2CCc3nncn3C2)c2cccc(Cl)c21 +468414,Cn1nnc2c1CCC(NC(=O)[C@H]1C[C@@H]1c1ccc(Cl)cc1)C2,331.13201,[M+H]+,20.0,val,Cn1nnc2c1CCC(NC(=O)[C@H]1C[C@@H]1c1ccc(Cl)cc1)C2 +468415,Cn1nnc2c1CCC(NC(=O)[C@H]1C[C@@H]1c1ccc(Cl)cc1)C2,331.13201,[M+H]+,20.0,val,Cn1nnc2c1CCC(NC(=O)[C@H]1C[C@@H]1c1ccc(Cl)cc1)C2 +468416,Cn1nnc2c1CCC(NC(=O)[C@H]1C[C@@H]1c1ccc(Cl)cc1)C2,331.13201,[M+H]+,60.0,val,Cn1nnc2c1CCC(NC(=O)[C@H]1C[C@@H]1c1ccc(Cl)cc1)C2 +468417,Cn1nnc2c1CCC(NC(=O)[C@H]1C[C@@H]1c1ccc(Cl)cc1)C2,331.13201,[M+H]+,30.0,val,Cn1nnc2c1CCC(NC(=O)[C@H]1C[C@@H]1c1ccc(Cl)cc1)C2 +468418,Cn1nnc2c1CCC(NC(=O)[C@H]1C[C@@H]1c1ccc(Cl)cc1)C2,331.13201,[M+H]+,20.0,val,Cn1nnc2c1CCC(NC(=O)[C@H]1C[C@@H]1c1ccc(Cl)cc1)C2 +468419,CC1(C)CN(C(=O)C2CCc3nncn3C2)c2c1c(Cl)ccc2,331.13201,[M+H]+,20.0,val,CC1(C)CN(C(=O)C2CCc3nncn3C2)c2cccc(Cl)c21 +468420,CC1(C)CN(C(=O)C2CCc3nncn3C2)c2c1c(Cl)ccc2,331.13201,[M+H]+,20.0,val,CC1(C)CN(C(=O)C2CCc3nncn3C2)c2cccc(Cl)c21 +468421,CC1(C)CN(C(=O)C2CCc3nncn3C2)c2c1c(Cl)ccc2,331.13201,[M+H]+,60.0,val,CC1(C)CN(C(=O)C2CCc3nncn3C2)c2cccc(Cl)c21 +468422,CC1(C)CN(C(=O)C2CCc3nncn3C2)c2c1c(Cl)ccc2,331.13201,[M+H]+,15.0,val,CC1(C)CN(C(=O)C2CCc3nncn3C2)c2cccc(Cl)c21 +468423,CC1(C)CN(C(=O)C2CCc3nncn3C2)c2c1c(Cl)ccc2,331.13201,[M+H]+,20.0,val,CC1(C)CN(C(=O)C2CCc3nncn3C2)c2cccc(Cl)c21 +468424,CC1(C)CN(C(=O)C2CCc3nncn3C2)c2c1c(Cl)ccc2,331.13201,[M+H]+,45.0,val,CC1(C)CN(C(=O)C2CCc3nncn3C2)c2cccc(Cl)c21 +468425,CC1(C)CN(C(=O)C2CCc3nncn3C2)c2c1c(Cl)ccc2,331.13201,[M+H]+,60.0,val,CC1(C)CN(C(=O)C2CCc3nncn3C2)c2cccc(Cl)c21 +468426,CC1(C)CN(C(=O)C2CCc3nncn3C2)c2c1c(Cl)ccc2,331.13201,[M+H]+,20.0,val,CC1(C)CN(C(=O)C2CCc3nncn3C2)c2cccc(Cl)c21 +468427,O=C(Cc1ccc(Cl)cc1)Nc1cnc(N2CCCCC2)nc1,329.11746,[M-H]-,20.0,val,O=C(Cc1ccc(Cl)cc1)Nc1cnc(N2CCCCC2)nc1 +468428,O=C(Cc1ccc(Cl)cc1)Nc1cnc(N2CCCCC2)nc1,329.11746,[M-H]-,20.0,val,O=C(Cc1ccc(Cl)cc1)Nc1cnc(N2CCCCC2)nc1 +468429,O=C(Cc1ccc(Cl)cc1)Nc1cnc(N2CCCCC2)nc1,329.11746,[M-H]-,60.0,val,O=C(Cc1ccc(Cl)cc1)Nc1cnc(N2CCCCC2)nc1 +468430,O=C(Cc1ccc(Cl)cc1)Nc1cnc(N2CCCCC2)nc1,329.11746,[M-H]-,30.0,val,O=C(Cc1ccc(Cl)cc1)Nc1cnc(N2CCCCC2)nc1 +468431,O=C(Cc1ccc(Cl)cc1)Nc1cnc(N2CCCCC2)nc1,329.11746,[M-H]-,20.0,val,O=C(Cc1ccc(Cl)cc1)Nc1cnc(N2CCCCC2)nc1 +468432,O=C(Cc1ccc(Cl)cc1)Nc1cnc(N2CCCCC2)nc1,329.11746,[M-H]-,20.0,val,O=C(Cc1ccc(Cl)cc1)Nc1cnc(N2CCCCC2)nc1 +468433,O=C(Cc1ccc(Cl)cc1)Nc1cnc(N2CCCCC2)nc1,329.11746,[M-H]-,30.0,val,O=C(Cc1ccc(Cl)cc1)Nc1cnc(N2CCCCC2)nc1 +468434,O=C(Cc1ccc(Cl)cc1)Nc1cnc(N2CCCCC2)nc1,329.11746,[M-H]-,60.0,val,O=C(Cc1ccc(Cl)cc1)Nc1cnc(N2CCCCC2)nc1 +468435,O=C(Cc1ccc(Cl)cc1)Nc1cnc(N2CCCCC2)nc1,365.09414,[M+Cl]-,20.0,val,O=C(Cc1ccc(Cl)cc1)Nc1cnc(N2CCCCC2)nc1 +468436,O=C(Cc1ccc(Cl)cc1)Nc1cnc(N2CCCCC2)nc1,365.09414,[M+Cl]-,20.0,val,O=C(Cc1ccc(Cl)cc1)Nc1cnc(N2CCCCC2)nc1 +468437,O=C(Cc1ccc(Cl)cc1)Nc1cnc(N2CCCCC2)nc1,365.09414,[M+Cl]-,15.0,val,O=C(Cc1ccc(Cl)cc1)Nc1cnc(N2CCCCC2)nc1 +468438,O=C(Cc1ccc(Cl)cc1)Nc1cnc(N2CCCCC2)nc1,375.12294,[M+FA]-,20.0,val,O=C(Cc1ccc(Cl)cc1)Nc1cnc(N2CCCCC2)nc1 +468439,O=C(Cc1ccc(Cl)cc1)Nc1cnc(N2CCCCC2)nc1,375.12294,[M+FA]-,20.0,val,O=C(Cc1ccc(Cl)cc1)Nc1cnc(N2CCCCC2)nc1 +468440,O=C(Cc1ccc(Cl)cc1)Nc1cnc(N2CCCCC2)nc1,375.12294,[M+FA]-,60.0,val,O=C(Cc1ccc(Cl)cc1)Nc1cnc(N2CCCCC2)nc1 +468441,O=C(Cc1ccc(Cl)cc1)Nc1cnc(N2CCCCC2)nc1,375.12294,[M+FA]-,15.0,val,O=C(Cc1ccc(Cl)cc1)Nc1cnc(N2CCCCC2)nc1 +468442,O=C(Cc1ccc(Cl)cc1)Nc1cnc(N2CCCCC2)nc1,375.12294,[M+FA]-,20.0,val,O=C(Cc1ccc(Cl)cc1)Nc1cnc(N2CCCCC2)nc1 +468443,O=C(c1cc(C2CC2)[nH]n1)N1CCN(c2ccc(Cl)cc2)CC1,329.11746,[M-H]-,20.0,val,O=C(c1cc(C2CC2)[nH]n1)N1CCN(c2ccc(Cl)cc2)CC1 +468444,O=C(c1cc(C2CC2)[nH]n1)N1CCN(c2ccc(Cl)cc2)CC1,329.11746,[M-H]-,20.0,val,O=C(c1cc(C2CC2)[nH]n1)N1CCN(c2ccc(Cl)cc2)CC1 +468445,O=C(c1cc(C2CC2)[nH]n1)N1CCN(c2ccc(Cl)cc2)CC1,329.11746,[M-H]-,60.0,val,O=C(c1cc(C2CC2)[nH]n1)N1CCN(c2ccc(Cl)cc2)CC1 +468446,O=C(c1cc(C2CC2)[nH]n1)N1CCN(c2ccc(Cl)cc2)CC1,329.11746,[M-H]-,30.0,val,O=C(c1cc(C2CC2)[nH]n1)N1CCN(c2ccc(Cl)cc2)CC1 +468447,O=C(c1cc(C2CC2)[nH]n1)N1CCN(c2ccc(Cl)cc2)CC1,329.11746,[M-H]-,20.0,val,O=C(c1cc(C2CC2)[nH]n1)N1CCN(c2ccc(Cl)cc2)CC1 +468448,O=c1c(N2CCN(c3ccccc3Cl)CC2)nccn1C1CC1,331.13201,[M+H]+,20.0,val,O=c1c(N2CCN(c3ccccc3Cl)CC2)nccn1C1CC1 +468449,O=c1c(N2CCN(c3ccccc3Cl)CC2)nccn1C1CC1,331.13201,[M+H]+,20.0,val,O=c1c(N2CCN(c3ccccc3Cl)CC2)nccn1C1CC1 +468450,O=c1c(N2CCN(c3ccccc3Cl)CC2)nccn1C1CC1,331.13201,[M+H]+,60.0,val,O=c1c(N2CCN(c3ccccc3Cl)CC2)nccn1C1CC1 +468451,O=c1c(N2CCN(c3ccccc3Cl)CC2)nccn1C1CC1,331.13201,[M+H]+,30.0,val,O=c1c(N2CCN(c3ccccc3Cl)CC2)nccn1C1CC1 +468452,O=c1c(N2CCN(c3ccccc3Cl)CC2)nccn1C1CC1,331.13201,[M+H]+,20.0,val,O=c1c(N2CCN(c3ccccc3Cl)CC2)nccn1C1CC1 +468453,O=c1c(N2CCN(c3ccccc3Cl)CC2)nccn1C1CC1,331.13201,[M+H]+,30.0,val,O=c1c(N2CCN(c3ccccc3Cl)CC2)nccn1C1CC1 +468454,O=c1c(N2CCN(c3ccccc3Cl)CC2)nccn1C1CC1,331.13201,[M+H]+,20.0,val,O=c1c(N2CCN(c3ccccc3Cl)CC2)nccn1C1CC1 +468455,O=c1c(N2CCN(c3ccccc3Cl)CC2)nccn1C1CC1,331.13201,[M+H]+,60.0,val,O=c1c(N2CCN(c3ccccc3Cl)CC2)nccn1C1CC1 +468456,O=C(Cc1ccc(Cl)cc1)Nc1cnc(N2CCCCC2)nc1,331.13201,[M+H]+,20.0,val,O=C(Cc1ccc(Cl)cc1)Nc1cnc(N2CCCCC2)nc1 +468457,O=C(Cc1ccc(Cl)cc1)Nc1cnc(N2CCCCC2)nc1,331.13201,[M+H]+,20.0,val,O=C(Cc1ccc(Cl)cc1)Nc1cnc(N2CCCCC2)nc1 +468458,O=C(Cc1ccc(Cl)cc1)Nc1cnc(N2CCCCC2)nc1,331.13201,[M+H]+,60.0,val,O=C(Cc1ccc(Cl)cc1)Nc1cnc(N2CCCCC2)nc1 +468459,O=C(Cc1ccc(Cl)cc1)Nc1cnc(N2CCCCC2)nc1,331.13201,[M+H]+,20.0,val,O=C(Cc1ccc(Cl)cc1)Nc1cnc(N2CCCCC2)nc1 +468460,O=C(Cc1ccc(Cl)cc1)Nc1cnc(N2CCCCC2)nc1,331.13201,[M+H]+,60.0,val,O=C(Cc1ccc(Cl)cc1)Nc1cnc(N2CCCCC2)nc1 +468461,O=C(Cc1ccc(Cl)cc1)Nc1cnc(N2CCCCC2)nc1,331.13201,[M+H]+,20.0,val,O=C(Cc1ccc(Cl)cc1)Nc1cnc(N2CCCCC2)nc1 +468462,O=C(c1cc(C2CC2)[nH]n1)N1CCN(c2ccc(Cl)cc2)CC1,331.13201,[M+H]+,30.0,val,O=C(c1cc(C2CC2)[nH]n1)N1CCN(c2ccc(Cl)cc2)CC1 +468463,O=C(c1cc(C2CC2)[nH]n1)N1CCN(c2ccc(Cl)cc2)CC1,331.13201,[M+H]+,30.0,val,O=C(c1cc(C2CC2)[nH]n1)N1CCN(c2ccc(Cl)cc2)CC1 +468464,O=C(c1cc(C2CC2)[nH]n1)N1CCN(c2ccc(Cl)cc2)CC1,331.13201,[M+H]+,20.0,val,O=C(c1cc(C2CC2)[nH]n1)N1CCN(c2ccc(Cl)cc2)CC1 +468465,O=C(c1cc(C2CC2)[nH]n1)N1CCN(c2ccc(Cl)cc2)CC1,331.13201,[M+H]+,60.0,val,O=C(c1cc(C2CC2)[nH]n1)N1CCN(c2ccc(Cl)cc2)CC1 +468466,O=C(c1cc(C2CC2)[nH]n1)N1CCN(c2ccc(Cl)cc2)CC1,331.13201,[M+H]+,30.0,val,O=C(c1cc(C2CC2)[nH]n1)N1CCN(c2ccc(Cl)cc2)CC1 +468467,O=C(c1cc(C2CC2)[nH]n1)N1CCN(c2ccc(Cl)cc2)CC1,331.13201,[M+H]+,60.0,val,O=C(c1cc(C2CC2)[nH]n1)N1CCN(c2ccc(Cl)cc2)CC1 +468468,O=C(c1cc(C2CC2)[nH]n1)N1CCN(c2ccc(Cl)cc2)CC1,331.13201,[M+H]+,20.0,val,O=C(c1cc(C2CC2)[nH]n1)N1CCN(c2ccc(Cl)cc2)CC1 +468469,O=C(c1cc(C2CC2)[nH]n1)N1CCN(c2ccc(Cl)cc2)CC1,331.13201,[M+H]+,30.0,val,O=C(c1cc(C2CC2)[nH]n1)N1CCN(c2ccc(Cl)cc2)CC1 +468470,O=C(Cc1ccc(Cl)cc1)N1C2CCC1CC(n1ccnn1)C2,331.13201,[M+H]+,20.0,val,O=C(Cc1ccc(Cl)cc1)N1C2CCC1CC(n1ccnn1)C2 +468471,O=C(Cc1ccc(Cl)cc1)N1C2CCC1CC(n1ccnn1)C2,331.13201,[M+H]+,20.0,val,O=C(Cc1ccc(Cl)cc1)N1C2CCC1CC(n1ccnn1)C2 +468472,O=C(Cc1ccc(Cl)cc1)N1C2CCC1CC(n1ccnn1)C2,331.13201,[M+H]+,60.0,val,O=C(Cc1ccc(Cl)cc1)N1C2CCC1CC(n1ccnn1)C2 +468473,O=C(Cc1ccc(Cl)cc1)N1C2CCC1CC(n1ccnn1)C2,331.13201,[M+H]+,30.0,val,O=C(Cc1ccc(Cl)cc1)N1C2CCC1CC(n1ccnn1)C2 +468474,O=C(Cc1ccc(Cl)cc1)N1C2CCC1CC(n1ccnn1)C2,331.13201,[M+H]+,20.0,val,O=C(Cc1ccc(Cl)cc1)N1C2CCC1CC(n1ccnn1)C2 +468475,CCCCOc1nnc(C)c2c(C)n(-c3ccccc3Cl)nc12,331.13201,[M+H]+,20.0,val,CCCCOc1nnc(C)c2c(C)n(-c3ccccc3Cl)nc12 +468476,CCCCOc1nnc(C)c2c(C)n(-c3ccccc3Cl)nc12,331.13201,[M+H]+,20.0,val,CCCCOc1nnc(C)c2c(C)n(-c3ccccc3Cl)nc12 +468477,CCCCOc1nnc(C)c2c(C)n(-c3ccccc3Cl)nc12,331.13201,[M+H]+,45.0,val,CCCCOc1nnc(C)c2c(C)n(-c3ccccc3Cl)nc12 +468478,CCCCOc1nnc(C)c2c(C)n(-c3ccccc3Cl)nc12,331.13201,[M+H]+,60.0,val,CCCCOc1nnc(C)c2c(C)n(-c3ccccc3Cl)nc12 +468479,CCCCOc1nnc(C)c2c(C)n(-c3ccccc3Cl)nc12,331.13201,[M+H]+,20.0,val,CCCCOc1nnc(C)c2c(C)n(-c3ccccc3Cl)nc12 +468480,CCCCOc1nnc(C)c2c(C)n(-c3ccccc3Cl)nc12,331.13201,[M+H]+,45.0,val,CCCCOc1nnc(C)c2c(C)n(-c3ccccc3Cl)nc12 +468481,CCCCOc1nnc(C)c2c(C)n(-c3ccccc3Cl)nc12,331.13201,[M+H]+,60.0,val,CCCCOc1nnc(C)c2c(C)n(-c3ccccc3Cl)nc12 +468482,CCCCOc1nnc(C)c2c(C)n(-c3ccccc3Cl)nc12,331.13201,[M+H]+,20.0,val,CCCCOc1nnc(C)c2c(C)n(-c3ccccc3Cl)nc12 +468483,CC(NC(=O)CC1C=CCC1)c1nc2ccccc2n1C(F)F,318.14234,[M-H]-,20.0,val,CC(NC(=O)CC1C=CCC1)c1nc2ccccc2n1C(F)F +468484,CC(NC(=O)CC1C=CCC1)c1nc2ccccc2n1C(F)F,318.14234,[M-H]-,20.0,val,CC(NC(=O)CC1C=CCC1)c1nc2ccccc2n1C(F)F +468485,CC(NC(=O)CC1C=CCC1)c1nc2ccccc2n1C(F)F,318.14234,[M-H]-,60.0,val,CC(NC(=O)CC1C=CCC1)c1nc2ccccc2n1C(F)F +468486,CC(NC(=O)CC1C=CCC1)c1nc2ccccc2n1C(F)F,318.14234,[M-H]-,30.0,val,CC(NC(=O)CC1C=CCC1)c1nc2ccccc2n1C(F)F +468487,CC(NC(=O)CC1C=CCC1)c1nc2ccccc2n1C(F)F,318.14234,[M-H]-,20.0,val,CC(NC(=O)CC1C=CCC1)c1nc2ccccc2n1C(F)F +468488,CC(NC(=O)CC1C=CCC1)c1nc2ccccc2n1C(F)F,320.15689,[M+H]+,20.0,val,CC(NC(=O)CC1C=CCC1)c1nc2ccccc2n1C(F)F +468489,CC(NC(=O)CC1C=CCC1)c1nc2ccccc2n1C(F)F,320.15689,[M+H]+,20.0,val,CC(NC(=O)CC1C=CCC1)c1nc2ccccc2n1C(F)F +468490,CC(NC(=O)CC1C=CCC1)c1nc2ccccc2n1C(F)F,320.15689,[M+H]+,60.0,val,CC(NC(=O)CC1C=CCC1)c1nc2ccccc2n1C(F)F +468491,CC(NC(=O)CC1C=CCC1)c1nc2ccccc2n1C(F)F,320.15689,[M+H]+,30.0,val,CC(NC(=O)CC1C=CCC1)c1nc2ccccc2n1C(F)F +468492,CC(NC(=O)CC1C=CCC1)c1nc2ccccc2n1C(F)F,320.15689,[M+H]+,20.0,val,CC(NC(=O)CC1C=CCC1)c1nc2ccccc2n1C(F)F +468493,CC(NC(=O)CC1C=CCC1)c1nc2ccccc2n1C(F)F,320.15689,[M+H]+,60.0,val,CC(NC(=O)CC1C=CCC1)c1nc2ccccc2n1C(F)F +468494,CC(NC(=O)CC1C=CCC1)c1nc2ccccc2n1C(F)F,320.15689,[M+H]+,30.0,val,CC(NC(=O)CC1C=CCC1)c1nc2ccccc2n1C(F)F +468495,CC(NC(=O)CC1C=CCC1)c1nc2ccccc2n1C(F)F,320.15689,[M+H]+,20.0,val,CC(NC(=O)CC1C=CCC1)c1nc2ccccc2n1C(F)F +468496,O=C(C1CCC(F)(F)CC1)N1CC(n2cnc3ccccc32)C1,364.14782,[M+FA]-,20.0,val,O=C(C1CCC(F)(F)CC1)N1CC(n2cnc3ccccc32)C1 +468497,O=C(C1CCC(F)(F)CC1)N1CC(n2cnc3ccccc32)C1,364.14782,[M+FA]-,60.0,val,O=C(C1CCC(F)(F)CC1)N1CC(n2cnc3ccccc32)C1 +468498,O=C(C1CCC(F)(F)CC1)N1CC(n2cnc3ccccc32)C1,364.14782,[M+FA]-,15.0,val,O=C(C1CCC(F)(F)CC1)N1CC(n2cnc3ccccc32)C1 +468499,O=C(C1CCC(F)(F)CC1)N1CC(n2cnc3ccccc32)C1,364.14782,[M+FA]-,20.0,val,O=C(C1CCC(F)(F)CC1)N1CC(n2cnc3ccccc32)C1 +468500,O=C(C1CCC(F)(F)CC1)N1CC(n2cnc3ccccc32)C1,320.15689,[M+H]+,20.0,val,O=C(C1CCC(F)(F)CC1)N1CC(n2cnc3ccccc32)C1 +468501,O=C(C1CCC(F)(F)CC1)N1CC(n2cnc3ccccc32)C1,320.15689,[M+H]+,20.0,val,O=C(C1CCC(F)(F)CC1)N1CC(n2cnc3ccccc32)C1 +468502,O=C(C1CCC(F)(F)CC1)N1CC(n2cnc3ccccc32)C1,320.15689,[M+H]+,60.0,val,O=C(C1CCC(F)(F)CC1)N1CC(n2cnc3ccccc32)C1 +468503,O=C(C1CCC(F)(F)CC1)N1CC(n2cnc3ccccc32)C1,320.15689,[M+H]+,20.0,val,O=C(C1CCC(F)(F)CC1)N1CC(n2cnc3ccccc32)C1 +468504,O=C(C1CCC(F)(F)CC1)N1CC(n2cnc3ccccc32)C1,320.15689,[M+H]+,45.0,val,O=C(C1CCC(F)(F)CC1)N1CC(n2cnc3ccccc32)C1 +468505,Fc1cc(CN2CCC(COc3nccnc3)CC2)c(F)cc1,320.15689,[M+H]+,20.0,val,Fc1ccc(F)c(CN2CCC(COc3cnccn3)CC2)c1 +468506,Fc1cc(CN2CCC(COc3nccnc3)CC2)c(F)cc1,320.15689,[M+H]+,20.0,val,Fc1ccc(F)c(CN2CCC(COc3cnccn3)CC2)c1 +468507,Fc1cc(CN2CCC(COc3nccnc3)CC2)c(F)cc1,320.15689,[M+H]+,60.0,val,Fc1ccc(F)c(CN2CCC(COc3cnccn3)CC2)c1 +468508,Fc1cc(CN2CCC(COc3nccnc3)CC2)c(F)cc1,320.15689,[M+H]+,30.0,val,Fc1ccc(F)c(CN2CCC(COc3cnccn3)CC2)c1 +468509,Fc1cc(CN2CCC(COc3nccnc3)CC2)c(F)cc1,320.15689,[M+H]+,20.0,val,Fc1ccc(F)c(CN2CCC(COc3cnccn3)CC2)c1 +468510,Fc1cc(CN2CCC(COc3nccnc3)CC2)c(F)cc1,320.15689,[M+H]+,60.0,val,Fc1ccc(F)c(CN2CCC(COc3cnccn3)CC2)c1 +468511,Fc1cc(CN2CCC(COc3nccnc3)CC2)c(F)cc1,320.15689,[M+H]+,30.0,val,Fc1ccc(F)c(CN2CCC(COc3cnccn3)CC2)c1 +468512,Fc1cc(CN2CCC(COc3nccnc3)CC2)c(F)cc1,320.15689,[M+H]+,20.0,val,Fc1ccc(F)c(CN2CCC(COc3cnccn3)CC2)c1 +468513,O=C(C1CCC(F)(F)CC1)N1CC(n2cnc3ccccc32)C1,364.14782,[M+FA]-,20.0,val,O=C(C1CCC(F)(F)CC1)N1CC(n2cnc3ccccc32)C1 +468514,O=C(C1CCC(F)(F)CC1)N1CC(n2cnc3ccccc32)C1,364.14782,[M+FA]-,60.0,val,O=C(C1CCC(F)(F)CC1)N1CC(n2cnc3ccccc32)C1 +468515,O=C(C1CCC(F)(F)CC1)N1CC(n2cnc3ccccc32)C1,364.14782,[M+FA]-,15.0,val,O=C(C1CCC(F)(F)CC1)N1CC(n2cnc3ccccc32)C1 +468516,O=C(C1CCC(F)(F)CC1)N1CC(n2cnc3ccccc32)C1,364.14782,[M+FA]-,20.0,val,O=C(C1CCC(F)(F)CC1)N1CC(n2cnc3ccccc32)C1 +468517,O=C(C1CCC(F)(F)CC1)N1CC(n2cnc3ccccc32)C1,364.14782,[M+FA]-,15.0,val,O=C(C1CCC(F)(F)CC1)N1CC(n2cnc3ccccc32)C1 +468518,O=C(C1CCC(F)(F)CC1)N1CC(n2cnc3ccccc32)C1,364.14782,[M+FA]-,20.0,val,O=C(C1CCC(F)(F)CC1)N1CC(n2cnc3ccccc32)C1 +468519,O=C(C1CCC(F)(F)CC1)N1CC(n2cnc3ccccc32)C1,364.14782,[M+FA]-,60.0,val,O=C(C1CCC(F)(F)CC1)N1CC(n2cnc3ccccc32)C1 +468520,Fc1ccc(F)c(CN2CCC(COc3cnccn3)CC2)c1,320.15689,[M+H]+,20.0,val,Fc1ccc(F)c(CN2CCC(COc3cnccn3)CC2)c1 +468521,Fc1ccc(F)c(CN2CCC(COc3cnccn3)CC2)c1,320.15689,[M+H]+,20.0,val,Fc1ccc(F)c(CN2CCC(COc3cnccn3)CC2)c1 +468522,Fc1ccc(F)c(CN2CCC(COc3cnccn3)CC2)c1,320.15689,[M+H]+,30.0,val,Fc1ccc(F)c(CN2CCC(COc3cnccn3)CC2)c1 +468523,Fc1ccc(F)c(CN2CCC(COc3cnccn3)CC2)c1,320.15689,[M+H]+,60.0,val,Fc1ccc(F)c(CN2CCC(COc3cnccn3)CC2)c1 +468524,Fc1ccc(F)c(CN2CCC(COc3cnccn3)CC2)c1,320.15689,[M+H]+,15.0,val,Fc1ccc(F)c(CN2CCC(COc3cnccn3)CC2)c1 +468525,Fc1ccc(F)c(CN2CCC(COc3cnccn3)CC2)c1,320.15689,[M+H]+,20.0,val,Fc1ccc(F)c(CN2CCC(COc3cnccn3)CC2)c1 +468526,Fc1ccc(F)c(CN2CCC(COc3cnccn3)CC2)c1,320.15689,[M+H]+,60.0,val,Fc1ccc(F)c(CN2CCC(COc3cnccn3)CC2)c1 +468527,Fc1ccc(F)c(CN2CCC(COc3cnccn3)CC2)c1,320.15689,[M+H]+,20.0,val,Fc1ccc(F)c(CN2CCC(COc3cnccn3)CC2)c1 +468528,O=C(C1CCC(F)(F)CC1)N1CC(n2cnc3ccccc32)C1,320.15689,[M+H]+,20.0,val,O=C(C1CCC(F)(F)CC1)N1CC(n2cnc3ccccc32)C1 +468529,O=C(C1CCC(F)(F)CC1)N1CC(n2cnc3ccccc32)C1,320.15689,[M+H]+,20.0,val,O=C(C1CCC(F)(F)CC1)N1CC(n2cnc3ccccc32)C1 +468530,O=C(C1CCC(F)(F)CC1)N1CC(n2cnc3ccccc32)C1,320.15689,[M+H]+,45.0,val,O=C(C1CCC(F)(F)CC1)N1CC(n2cnc3ccccc32)C1 +468531,O=C(C1CCC(F)(F)CC1)N1CC(n2cnc3ccccc32)C1,320.15689,[M+H]+,60.0,val,O=C(C1CCC(F)(F)CC1)N1CC(n2cnc3ccccc32)C1 +468532,O=C(C1CCC(F)(F)CC1)N1CC(n2cnc3ccccc32)C1,320.15689,[M+H]+,20.0,val,O=C(C1CCC(F)(F)CC1)N1CC(n2cnc3ccccc32)C1 +468533,O=C(C1CCC(F)(F)CC1)N1CC(n2cnc3ccccc32)C1,320.15689,[M+H]+,45.0,val,O=C(C1CCC(F)(F)CC1)N1CC(n2cnc3ccccc32)C1 +468534,O=C(C1CCC(F)(F)CC1)N1CC(n2cnc3ccccc32)C1,320.15689,[M+H]+,60.0,val,O=C(C1CCC(F)(F)CC1)N1CC(n2cnc3ccccc32)C1 +468535,O=C(C1CCC(F)(F)CC1)N1CC(n2cnc3ccccc32)C1,320.15689,[M+H]+,20.0,val,O=C(C1CCC(F)(F)CC1)N1CC(n2cnc3ccccc32)C1 +468536,Cc1c(C(=O)Nc2c(F)cc(F)cc2)sc(NC2CCCCC2)n1,350.11441,[M-H]-,20.0,val,Cc1nc(NC2CCCCC2)sc1C(=O)Nc1ccc(F)cc1F +468537,Cc1c(C(=O)Nc2c(F)cc(F)cc2)sc(NC2CCCCC2)n1,350.11441,[M-H]-,20.0,val,Cc1nc(NC2CCCCC2)sc1C(=O)Nc1ccc(F)cc1F +468538,Cc1c(C(=O)Nc2c(F)cc(F)cc2)sc(NC2CCCCC2)n1,350.11441,[M-H]-,30.0,val,Cc1nc(NC2CCCCC2)sc1C(=O)Nc1ccc(F)cc1F +468539,Cc1c(C(=O)Nc2c(F)cc(F)cc2)sc(NC2CCCCC2)n1,350.11441,[M-H]-,20.0,val,Cc1nc(NC2CCCCC2)sc1C(=O)Nc1ccc(F)cc1F +468540,Cc1c(C(=O)Nc2c(F)cc(F)cc2)sc(NC2CCCCC2)n1,352.12897,[M+H]+,20.0,val,Cc1nc(NC2CCCCC2)sc1C(=O)Nc1ccc(F)cc1F +468541,Cc1c(C(=O)Nc2c(F)cc(F)cc2)sc(NC2CCCCC2)n1,352.12897,[M+H]+,20.0,val,Cc1nc(NC2CCCCC2)sc1C(=O)Nc1ccc(F)cc1F +468542,Cc1c(C(=O)Nc2c(F)cc(F)cc2)sc(NC2CCCCC2)n1,352.12897,[M+H]+,60.0,val,Cc1nc(NC2CCCCC2)sc1C(=O)Nc1ccc(F)cc1F +468543,Cc1c(C(=O)Nc2c(F)cc(F)cc2)sc(NC2CCCCC2)n1,352.12897,[M+H]+,20.0,val,Cc1nc(NC2CCCCC2)sc1C(=O)Nc1ccc(F)cc1F +468544,Cc1c(C(=O)Nc2c(F)cc(F)cc2)sc(NC2CCCCC2)n1,352.12897,[M+H]+,45.0,val,Cc1nc(NC2CCCCC2)sc1C(=O)Nc1ccc(F)cc1F +468545,Cc1c(C(=O)Nc2c(F)cc(F)cc2)sc(NC2CCCCC2)n1,352.12897,[M+H]+,60.0,val,Cc1nc(NC2CCCCC2)sc1C(=O)Nc1ccc(F)cc1F +468546,Cc1c(C(=O)Nc2c(F)cc(F)cc2)sc(NC2CCCCC2)n1,352.12897,[M+H]+,20.0,val,Cc1nc(NC2CCCCC2)sc1C(=O)Nc1ccc(F)cc1F +468547,Cc1c(C(=O)Nc2c(F)cc(F)cc2)sc(NC2CCCCC2)n1,352.12897,[M+H]+,45.0,val,Cc1nc(NC2CCCCC2)sc1C(=O)Nc1ccc(F)cc1F +468548,Cc1c(F)c(N(C)C2CCCN(S(=O)(=O)c3cc(F)cc(F)c3)C2)ncn1,401.12536,[M+H]+,20.0,val,Cc1ncnc(N(C)C2CCCN(S(=O)(=O)c3cc(F)cc(F)c3)C2)c1F +468549,Cc1c(F)c(N(C)C2CCCN(S(=O)(=O)c3cc(F)cc(F)c3)C2)ncn1,401.12536,[M+H]+,20.0,val,Cc1ncnc(N(C)C2CCCN(S(=O)(=O)c3cc(F)cc(F)c3)C2)c1F +468550,Cc1c(F)c(N(C)C2CCCN(S(=O)(=O)c3cc(F)cc(F)c3)C2)ncn1,401.12536,[M+H]+,60.0,val,Cc1ncnc(N(C)C2CCCN(S(=O)(=O)c3cc(F)cc(F)c3)C2)c1F +468551,Cc1c(F)c(N(C)C2CCCN(S(=O)(=O)c3cc(F)cc(F)c3)C2)ncn1,401.12536,[M+H]+,20.0,val,Cc1ncnc(N(C)C2CCCN(S(=O)(=O)c3cc(F)cc(F)c3)C2)c1F +468552,Cc1c(F)c(N(C)C2CCCN(S(=O)(=O)c3cc(F)cc(F)c3)C2)ncn1,401.12536,[M+H]+,45.0,val,Cc1ncnc(N(C)C2CCCN(S(=O)(=O)c3cc(F)cc(F)c3)C2)c1F +468553,Cc1c(Cc2ccc(F)cc2)sc(NC(=O)C2CCCOC2)n1,333.10785,[M-H]-,20.0,val,Cc1nc(NC(=O)C2CCCOC2)sc1Cc1ccc(F)cc1 +468554,Cc1c(Cc2ccc(F)cc2)sc(NC(=O)C2CCCOC2)n1,333.10785,[M-H]-,20.0,val,Cc1nc(NC(=O)C2CCCOC2)sc1Cc1ccc(F)cc1 +468555,Cc1c(Cc2ccc(F)cc2)sc(NC(=O)C2CCCOC2)n1,333.10785,[M-H]-,60.0,val,Cc1nc(NC(=O)C2CCCOC2)sc1Cc1ccc(F)cc1 +468556,Cc1c(Cc2ccc(F)cc2)sc(NC(=O)C2CCCOC2)n1,333.10785,[M-H]-,20.0,val,Cc1nc(NC(=O)C2CCCOC2)sc1Cc1ccc(F)cc1 +468557,Cc1c(Cc2ccc(F)cc2)sc(NC(=O)C2CCCOC2)n1,333.10785,[M-H]-,45.0,val,Cc1nc(NC(=O)C2CCCOC2)sc1Cc1ccc(F)cc1 +468558,Cc1c(Cc2ccc(F)cc2)sc(NC(=O)C2CCCOC2)n1,335.1224,[M+H]+,20.0,val,Cc1nc(NC(=O)C2CCCOC2)sc1Cc1ccc(F)cc1 +468559,Cc1c(Cc2ccc(F)cc2)sc(NC(=O)C2CCCOC2)n1,335.1224,[M+H]+,20.0,val,Cc1nc(NC(=O)C2CCCOC2)sc1Cc1ccc(F)cc1 +468560,Cc1c(Cc2ccc(F)cc2)sc(NC(=O)C2CCCOC2)n1,335.1224,[M+H]+,60.0,val,Cc1nc(NC(=O)C2CCCOC2)sc1Cc1ccc(F)cc1 +468561,Cc1c(Cc2ccc(F)cc2)sc(NC(=O)C2CCCOC2)n1,335.1224,[M+H]+,30.0,val,Cc1nc(NC(=O)C2CCCOC2)sc1Cc1ccc(F)cc1 +468562,Cc1c(Cc2ccc(F)cc2)sc(NC(=O)C2CCCOC2)n1,335.1224,[M+H]+,20.0,val,Cc1nc(NC(=O)C2CCCOC2)sc1Cc1ccc(F)cc1 +468563,Cc1c(Cc2ccc(F)cc2)sc(NC(=O)C2CCCOC2)n1,335.1224,[M+H]+,60.0,val,Cc1nc(NC(=O)C2CCCOC2)sc1Cc1ccc(F)cc1 +468564,Cc1c(Cc2ccc(F)cc2)sc(NC(=O)C2CCCOC2)n1,335.1224,[M+H]+,30.0,val,Cc1nc(NC(=O)C2CCCOC2)sc1Cc1ccc(F)cc1 +468565,Cc1c(Cc2ccc(F)cc2)sc(NC(=O)C2CCCOC2)n1,335.1224,[M+H]+,20.0,val,Cc1nc(NC(=O)C2CCCOC2)sc1Cc1ccc(F)cc1 +468566,CCC(Oc1ccc(F)cc1)C(=O)Nc1nc2c(s1)CCCC2,333.10785,[M-H]-,20.0,val,CCC(Oc1ccc(F)cc1)C(=O)Nc1nc2c(s1)CCCC2 +468567,CCC(Oc1ccc(F)cc1)C(=O)Nc1nc2c(s1)CCCC2,333.10785,[M-H]-,20.0,val,CCC(Oc1ccc(F)cc1)C(=O)Nc1nc2c(s1)CCCC2 +468568,CCC(Oc1ccc(F)cc1)C(=O)Nc1nc2c(s1)CCCC2,333.10785,[M-H]-,60.0,val,CCC(Oc1ccc(F)cc1)C(=O)Nc1nc2c(s1)CCCC2 +468569,CCC(Oc1ccc(F)cc1)C(=O)Nc1nc2c(s1)CCCC2,333.10785,[M-H]-,30.0,val,CCC(Oc1ccc(F)cc1)C(=O)Nc1nc2c(s1)CCCC2 +468570,CCC(Oc1ccc(F)cc1)C(=O)Nc1nc2c(s1)CCCC2,333.10785,[M-H]-,20.0,val,CCC(Oc1ccc(F)cc1)C(=O)Nc1nc2c(s1)CCCC2 +468571,COc1cc(NC(=S)NCCc2ccc(F)cc2)cc(OC)c1,333.10785,[M-H]-,20.0,val,COc1cc(NC(=S)NCCc2ccc(F)cc2)cc(OC)c1 +468572,COc1cc(NC(=S)NCCc2ccc(F)cc2)cc(OC)c1,333.10785,[M-H]-,20.0,val,COc1cc(NC(=S)NCCc2ccc(F)cc2)cc(OC)c1 +468573,COc1cc(NC(=S)NCCc2ccc(F)cc2)cc(OC)c1,333.10785,[M-H]-,15.0,val,COc1cc(NC(=S)NCCc2ccc(F)cc2)cc(OC)c1 +468574,COc1cc(NC(=S)NCCc2ccc(F)cc2)cc(OC)c1,333.10785,[M-H]-,60.0,val,COc1cc(NC(=S)NCCc2ccc(F)cc2)cc(OC)c1 +468575,COc1cc(NC(=S)NCCc2ccc(F)cc2)cc(OC)c1,333.10785,[M-H]-,30.0,val,COc1cc(NC(=S)NCCc2ccc(F)cc2)cc(OC)c1 +468576,COc1cc(NC(=S)NCCc2ccc(F)cc2)cc(OC)c1,333.10785,[M-H]-,20.0,val,COc1cc(NC(=S)NCCc2ccc(F)cc2)cc(OC)c1 +468577,COc1cc(NC(=S)NCCc2ccc(F)cc2)cc(OC)c1,333.10785,[M-H]-,60.0,val,COc1cc(NC(=S)NCCc2ccc(F)cc2)cc(OC)c1 +468578,COc1cc(NC(=S)NCCc2ccc(F)cc2)cc(OC)c1,333.10785,[M-H]-,20.0,val,COc1cc(NC(=S)NCCc2ccc(F)cc2)cc(OC)c1 +468579,COc1cc(NC(=S)NCCc2ccc(F)cc2)cc(OC)c1,369.08453,[M+Cl]-,20.0,val,COc1cc(NC(=S)NCCc2ccc(F)cc2)cc(OC)c1 +468580,COc1cc(NC(=S)NCCc2ccc(F)cc2)cc(OC)c1,369.08453,[M+Cl]-,20.0,val,COc1cc(NC(=S)NCCc2ccc(F)cc2)cc(OC)c1 +468581,COc1cc(NC(=S)NCCc2ccc(F)cc2)cc(OC)c1,369.08453,[M+Cl]-,60.0,val,COc1cc(NC(=S)NCCc2ccc(F)cc2)cc(OC)c1 +468582,COc1cc(NC(=S)NCCc2ccc(F)cc2)cc(OC)c1,369.08453,[M+Cl]-,15.0,val,COc1cc(NC(=S)NCCc2ccc(F)cc2)cc(OC)c1 +468583,COc1cc(NC(=S)NCCc2ccc(F)cc2)cc(OC)c1,369.08453,[M+Cl]-,20.0,val,COc1cc(NC(=S)NCCc2ccc(F)cc2)cc(OC)c1 +468584,COc1cc(NC(=S)NCCc2ccc(F)cc2)cc(OC)c1,369.08453,[M+Cl]-,15.0,val,COc1cc(NC(=S)NCCc2ccc(F)cc2)cc(OC)c1 +468585,COc1cc(NC(=S)NCCc2ccc(F)cc2)cc(OC)c1,369.08453,[M+Cl]-,20.0,val,COc1cc(NC(=S)NCCc2ccc(F)cc2)cc(OC)c1 +468586,COc1cc(NC(=S)NCCc2ccc(F)cc2)cc(OC)c1,369.08453,[M+Cl]-,60.0,val,COc1cc(NC(=S)NCCc2ccc(F)cc2)cc(OC)c1 +468587,COc1cc(NC(=S)NCCc2ccc(F)cc2)cc(OC)c1,379.11333,[M+FA]-,20.0,val,COc1cc(NC(=S)NCCc2ccc(F)cc2)cc(OC)c1 +468588,COc1cc(NC(=S)NCCc2ccc(F)cc2)cc(OC)c1,379.11333,[M+FA]-,20.0,val,COc1cc(NC(=S)NCCc2ccc(F)cc2)cc(OC)c1 +468589,COc1cc(NC(=S)NCCc2ccc(F)cc2)cc(OC)c1,379.11333,[M+FA]-,60.0,val,COc1cc(NC(=S)NCCc2ccc(F)cc2)cc(OC)c1 +468590,COc1cc(NC(=S)NCCc2ccc(F)cc2)cc(OC)c1,379.11333,[M+FA]-,15.0,val,COc1cc(NC(=S)NCCc2ccc(F)cc2)cc(OC)c1 +468591,COc1cc(NC(=S)NCCc2ccc(F)cc2)cc(OC)c1,379.11333,[M+FA]-,20.0,val,COc1cc(NC(=S)NCCc2ccc(F)cc2)cc(OC)c1 +468592,CCC(Oc1ccc(F)cc1)C(=O)Nc1nc2c(s1)CCCC2,335.1224,[M+H]+,20.0,val,CCC(Oc1ccc(F)cc1)C(=O)Nc1nc2c(s1)CCCC2 +468593,CCC(Oc1ccc(F)cc1)C(=O)Nc1nc2c(s1)CCCC2,335.1224,[M+H]+,20.0,val,CCC(Oc1ccc(F)cc1)C(=O)Nc1nc2c(s1)CCCC2 +468594,CCC(Oc1ccc(F)cc1)C(=O)Nc1nc2c(s1)CCCC2,335.1224,[M+H]+,60.0,val,CCC(Oc1ccc(F)cc1)C(=O)Nc1nc2c(s1)CCCC2 +468595,CCC(Oc1ccc(F)cc1)C(=O)Nc1nc2c(s1)CCCC2,335.1224,[M+H]+,30.0,val,CCC(Oc1ccc(F)cc1)C(=O)Nc1nc2c(s1)CCCC2 +468596,CCC(Oc1ccc(F)cc1)C(=O)Nc1nc2c(s1)CCCC2,335.1224,[M+H]+,20.0,val,CCC(Oc1ccc(F)cc1)C(=O)Nc1nc2c(s1)CCCC2 +468597,CCC(Oc1ccc(F)cc1)C(=O)Nc1nc2c(s1)CCCC2,335.1224,[M+H]+,30.0,val,CCC(Oc1ccc(F)cc1)C(=O)Nc1nc2c(s1)CCCC2 +468598,CCC(Oc1ccc(F)cc1)C(=O)Nc1nc2c(s1)CCCC2,335.1224,[M+H]+,20.0,val,CCC(Oc1ccc(F)cc1)C(=O)Nc1nc2c(s1)CCCC2 +468599,CCC(Oc1ccc(F)cc1)C(=O)Nc1nc2c(s1)CCCC2,335.1224,[M+H]+,60.0,val,CCC(Oc1ccc(F)cc1)C(=O)Nc1nc2c(s1)CCCC2 +468600,Cc1ccc(CCC(=O)N2CCC(Oc3nccs3)C2)cc1F,335.1224,[M+H]+,20.0,val,Cc1ccc(CCC(=O)N2CCC(Oc3nccs3)C2)cc1F +468601,Cc1ccc(CCC(=O)N2CCC(Oc3nccs3)C2)cc1F,335.1224,[M+H]+,20.0,val,Cc1ccc(CCC(=O)N2CCC(Oc3nccs3)C2)cc1F +468602,Cc1ccc(CCC(=O)N2CCC(Oc3nccs3)C2)cc1F,335.1224,[M+H]+,60.0,val,Cc1ccc(CCC(=O)N2CCC(Oc3nccs3)C2)cc1F +468603,Cc1ccc(CCC(=O)N2CCC(Oc3nccs3)C2)cc1F,335.1224,[M+H]+,15.0,val,Cc1ccc(CCC(=O)N2CCC(Oc3nccs3)C2)cc1F +468604,Cc1ccc(CCC(=O)N2CCC(Oc3nccs3)C2)cc1F,335.1224,[M+H]+,20.0,val,Cc1ccc(CCC(=O)N2CCC(Oc3nccs3)C2)cc1F +468605,Cc1ccc(CCC(=O)N2CCC(Oc3nccs3)C2)cc1F,335.1224,[M+H]+,20.0,val,Cc1ccc(CCC(=O)N2CCC(Oc3nccs3)C2)cc1F +468606,Cc1ccc(CCC(=O)N2CCC(Oc3nccs3)C2)cc1F,335.1224,[M+H]+,60.0,val,Cc1ccc(CCC(=O)N2CCC(Oc3nccs3)C2)cc1F +468607,Cc1ccc(CCC(=O)N2CCC(Oc3nccs3)C2)cc1F,335.1224,[M+H]+,15.0,val,Cc1ccc(CCC(=O)N2CCC(Oc3nccs3)C2)cc1F +468608,COc1cc(NC(=S)NCCc2ccc(F)cc2)cc(OC)c1,335.1224,[M+H]+,20.0,val,COc1cc(NC(=S)NCCc2ccc(F)cc2)cc(OC)c1 +468609,COc1cc(NC(=S)NCCc2ccc(F)cc2)cc(OC)c1,335.1224,[M+H]+,20.0,val,COc1cc(NC(=S)NCCc2ccc(F)cc2)cc(OC)c1 +468610,COc1cc(NC(=S)NCCc2ccc(F)cc2)cc(OC)c1,335.1224,[M+H]+,60.0,val,COc1cc(NC(=S)NCCc2ccc(F)cc2)cc(OC)c1 +468611,COc1cc(NC(=S)NCCc2ccc(F)cc2)cc(OC)c1,335.1224,[M+H]+,30.0,val,COc1cc(NC(=S)NCCc2ccc(F)cc2)cc(OC)c1 +468612,COc1cc(NC(=S)NCCc2ccc(F)cc2)cc(OC)c1,335.1224,[M+H]+,20.0,val,COc1cc(NC(=S)NCCc2ccc(F)cc2)cc(OC)c1 +468613,COc1cc(NC(=S)NCCc2ccc(F)cc2)cc(OC)c1,335.1224,[M+H]+,60.0,val,COc1cc(NC(=S)NCCc2ccc(F)cc2)cc(OC)c1 +468614,COc1cc(NC(=S)NCCc2ccc(F)cc2)cc(OC)c1,335.1224,[M+H]+,30.0,val,COc1cc(NC(=S)NCCc2ccc(F)cc2)cc(OC)c1 +468615,COc1cc(NC(=S)NCCc2ccc(F)cc2)cc(OC)c1,335.1224,[M+H]+,20.0,val,COc1cc(NC(=S)NCCc2ccc(F)cc2)cc(OC)c1 +468616,O=C(COc1ccc(F)cc1)NC1CCN(Cc2ccsc2)C1,335.1224,[M+H]+,20.0,val,O=C(COc1ccc(F)cc1)NC1CCN(Cc2ccsc2)C1 +468617,O=C(COc1ccc(F)cc1)NC1CCN(Cc2ccsc2)C1,335.1224,[M+H]+,20.0,val,O=C(COc1ccc(F)cc1)NC1CCN(Cc2ccsc2)C1 +468618,O=C(COc1ccc(F)cc1)NC1CCN(Cc2ccsc2)C1,335.1224,[M+H]+,60.0,val,O=C(COc1ccc(F)cc1)NC1CCN(Cc2ccsc2)C1 +468619,O=C(COc1ccc(F)cc1)NC1CCN(Cc2ccsc2)C1,335.1224,[M+H]+,30.0,val,O=C(COc1ccc(F)cc1)NC1CCN(Cc2ccsc2)C1 +468620,O=C(COc1ccc(F)cc1)NC1CCN(Cc2ccsc2)C1,335.1224,[M+H]+,20.0,val,O=C(COc1ccc(F)cc1)NC1CCN(Cc2ccsc2)C1 +468621,O=C(COc1ccc(F)cc1)NC1CCN(Cc2ccsc2)C1,335.1224,[M+H]+,45.0,val,O=C(COc1ccc(F)cc1)NC1CCN(Cc2ccsc2)C1 +468622,O=C(COc1ccc(F)cc1)NC1CCN(Cc2ccsc2)C1,335.1224,[M+H]+,20.0,val,O=C(COc1ccc(F)cc1)NC1CCN(Cc2ccsc2)C1 +468623,O=C(COc1ccc(F)cc1)NC1CCN(Cc2ccsc2)C1,335.1224,[M+H]+,30.0,val,O=C(COc1ccc(F)cc1)NC1CCN(Cc2ccsc2)C1 +468624,O=C(COc1ccc(F)cc1)NC1CCN(Cc2ccsc2)C1,335.1224,[M+H]+,60.0,val,O=C(COc1ccc(F)cc1)NC1CCN(Cc2ccsc2)C1 +468625,CCCSc1nnc(NC(=O)c2c(C)c3c(o2)c(C)c(C)cc3)s1,360.08459,[M-H]-,20.0,val,CCCSc1nnc(NC(=O)c2oc3c(C)c(C)ccc3c2C)s1 +468626,CCCSc1nnc(NC(=O)c2c(C)c3c(o2)c(C)c(C)cc3)s1,360.08459,[M-H]-,20.0,val,CCCSc1nnc(NC(=O)c2oc3c(C)c(C)ccc3c2C)s1 +468627,CCCSc1nnc(NC(=O)c2c(C)c3c(o2)c(C)c(C)cc3)s1,360.08459,[M-H]-,60.0,val,CCCSc1nnc(NC(=O)c2oc3c(C)c(C)ccc3c2C)s1 +468628,CCCSc1nnc(NC(=O)c2c(C)c3c(o2)c(C)c(C)cc3)s1,360.08459,[M-H]-,20.0,val,CCCSc1nnc(NC(=O)c2oc3c(C)c(C)ccc3c2C)s1 +468629,CCCSc1nnc(NC(=O)c2c(C)c3c(o2)c(C)c(C)cc3)s1,362.09914,[M+H]+,20.0,val,CCCSc1nnc(NC(=O)c2oc3c(C)c(C)ccc3c2C)s1 +468630,CCCSc1nnc(NC(=O)c2c(C)c3c(o2)c(C)c(C)cc3)s1,362.09914,[M+H]+,20.0,val,CCCSc1nnc(NC(=O)c2oc3c(C)c(C)ccc3c2C)s1 +468631,CCCSc1nnc(NC(=O)c2c(C)c3c(o2)c(C)c(C)cc3)s1,362.09914,[M+H]+,60.0,val,CCCSc1nnc(NC(=O)c2oc3c(C)c(C)ccc3c2C)s1 +468632,CCCSc1nnc(NC(=O)c2c(C)c3c(o2)c(C)c(C)cc3)s1,362.09914,[M+H]+,30.0,val,CCCSc1nnc(NC(=O)c2oc3c(C)c(C)ccc3c2C)s1 +468633,CCCSc1nnc(NC(=O)c2c(C)c3c(o2)c(C)c(C)cc3)s1,362.09914,[M+H]+,20.0,val,CCCSc1nnc(NC(=O)c2oc3c(C)c(C)ccc3c2C)s1 +468634,CCCSc1nnc(NC(=O)c2c(C)c3c(o2)c(C)c(C)cc3)s1,362.09914,[M+H]+,60.0,val,CCCSc1nnc(NC(=O)c2oc3c(C)c(C)ccc3c2C)s1 +468635,CCCSc1nnc(NC(=O)c2c(C)c3c(o2)c(C)c(C)cc3)s1,362.09914,[M+H]+,30.0,val,CCCSc1nnc(NC(=O)c2oc3c(C)c(C)ccc3c2C)s1 +468636,CCCSc1nnc(NC(=O)c2c(C)c3c(o2)c(C)c(C)cc3)s1,362.09914,[M+H]+,20.0,val,CCCSc1nnc(NC(=O)c2oc3c(C)c(C)ccc3c2C)s1 +468637,COC(=O)C(C)(Cn1cnc2ccccc21)NC(=O)Cn1cccn1,340.14151,[M-H]-,20.0,val,COC(=O)C(C)(Cn1cnc2ccccc21)NC(=O)Cn1cccn1 +468638,COC(=O)C(C)(Cn1cnc2ccccc21)NC(=O)Cn1cccn1,340.14151,[M-H]-,20.0,val,COC(=O)C(C)(Cn1cnc2ccccc21)NC(=O)Cn1cccn1 +468639,COC(=O)C(C)(Cn1cnc2ccccc21)NC(=O)Cn1cccn1,340.14151,[M-H]-,60.0,val,COC(=O)C(C)(Cn1cnc2ccccc21)NC(=O)Cn1cccn1 +468640,COC(=O)C(C)(Cn1cnc2ccccc21)NC(=O)Cn1cccn1,340.14151,[M-H]-,30.0,val,COC(=O)C(C)(Cn1cnc2ccccc21)NC(=O)Cn1cccn1 +468641,COC(=O)C(C)(Cn1cnc2ccccc21)NC(=O)Cn1cccn1,340.14151,[M-H]-,20.0,val,COC(=O)C(C)(Cn1cnc2ccccc21)NC(=O)Cn1cccn1 +468642,COC(=O)C(C)(Cn1cnc2ccccc21)NC(=O)Cn1cccn1,340.14151,[M-H]-,60.0,val,COC(=O)C(C)(Cn1cnc2ccccc21)NC(=O)Cn1cccn1 +468643,COC(=O)C(C)(Cn1cnc2ccccc21)NC(=O)Cn1cccn1,340.14151,[M-H]-,30.0,val,COC(=O)C(C)(Cn1cnc2ccccc21)NC(=O)Cn1cccn1 +468644,COC(=O)C(C)(Cn1cnc2ccccc21)NC(=O)Cn1cccn1,340.14151,[M-H]-,20.0,val,COC(=O)C(C)(Cn1cnc2ccccc21)NC(=O)Cn1cccn1 +468645,COC(=O)C(C)(Cn1cnc2ccccc21)NC(=O)Cn1cccn1,376.11819,[M+Cl]-,20.0,val,COC(=O)C(C)(Cn1cnc2ccccc21)NC(=O)Cn1cccn1 +468646,COC(=O)C(C)(Cn1cnc2ccccc21)NC(=O)Cn1cccn1,376.11819,[M+Cl]-,20.0,val,COC(=O)C(C)(Cn1cnc2ccccc21)NC(=O)Cn1cccn1 +468647,COC(=O)C(C)(Cn1cnc2ccccc21)NC(=O)Cn1cccn1,376.11819,[M+Cl]-,60.0,val,COC(=O)C(C)(Cn1cnc2ccccc21)NC(=O)Cn1cccn1 +468648,COC(=O)C(C)(Cn1cnc2ccccc21)NC(=O)Cn1cccn1,376.11819,[M+Cl]-,15.0,val,COC(=O)C(C)(Cn1cnc2ccccc21)NC(=O)Cn1cccn1 +468649,COC(=O)C(C)(Cn1cnc2ccccc21)NC(=O)Cn1cccn1,376.11819,[M+Cl]-,20.0,val,COC(=O)C(C)(Cn1cnc2ccccc21)NC(=O)Cn1cccn1 +468650,CN1C(=O)CC(C(=O)Nc2cccc(C(N)=O)c2)C1c1ccnn1C,340.14151,[M-H]-,20.0,val,CN1C(=O)CC(C(=O)Nc2cccc(C(N)=O)c2)C1c1ccnn1C +468651,CN1C(=O)CC(C(=O)Nc2cccc(C(N)=O)c2)C1c1ccnn1C,340.14151,[M-H]-,20.0,val,CN1C(=O)CC(C(=O)Nc2cccc(C(N)=O)c2)C1c1ccnn1C +468652,CN1C(=O)CC(C(=O)Nc2cccc(C(N)=O)c2)C1c1ccnn1C,340.14151,[M-H]-,60.0,val,CN1C(=O)CC(C(=O)Nc2cccc(C(N)=O)c2)C1c1ccnn1C +468653,CN1C(=O)CC(C(=O)Nc2cccc(C(N)=O)c2)C1c1ccnn1C,340.14151,[M-H]-,20.0,val,CN1C(=O)CC(C(=O)Nc2cccc(C(N)=O)c2)C1c1ccnn1C +468654,CN1C(=O)CC(C(=O)Nc2cccc(C(N)=O)c2)C1c1ccnn1C,340.14151,[M-H]-,45.0,val,CN1C(=O)CC(C(=O)Nc2cccc(C(N)=O)c2)C1c1ccnn1C +468655,CN1C(=O)CC(C(=O)Nc2cccc(C(N)=O)c2)C1c1ccnn1C,340.14151,[M-H]-,60.0,val,CN1C(=O)CC(C(=O)Nc2cccc(C(N)=O)c2)C1c1ccnn1C +468656,CN1C(=O)CC(C(=O)Nc2cccc(C(N)=O)c2)C1c1ccnn1C,340.14151,[M-H]-,20.0,val,CN1C(=O)CC(C(=O)Nc2cccc(C(N)=O)c2)C1c1ccnn1C +468657,CN1C(=O)CC(C(=O)Nc2cccc(C(N)=O)c2)C1c1ccnn1C,340.14151,[M-H]-,45.0,val,CN1C(=O)CC(C(=O)Nc2cccc(C(N)=O)c2)C1c1ccnn1C +468658,CN1C(=O)CC(C(=O)Nc2cccc(C(N)=O)c2)C1c1ccnn1C,376.11819,[M+Cl]-,20.0,val,CN1C(=O)CC(C(=O)Nc2cccc(C(N)=O)c2)C1c1ccnn1C +468659,CN1C(=O)CC(C(=O)Nc2cccc(C(N)=O)c2)C1c1ccnn1C,376.11819,[M+Cl]-,20.0,val,CN1C(=O)CC(C(=O)Nc2cccc(C(N)=O)c2)C1c1ccnn1C +468660,CN1C(=O)CC(C(=O)Nc2cccc(C(N)=O)c2)C1c1ccnn1C,376.11819,[M+Cl]-,60.0,val,CN1C(=O)CC(C(=O)Nc2cccc(C(N)=O)c2)C1c1ccnn1C +468661,CN1C(=O)CC(C(=O)Nc2cccc(C(N)=O)c2)C1c1ccnn1C,376.11819,[M+Cl]-,15.0,val,CN1C(=O)CC(C(=O)Nc2cccc(C(N)=O)c2)C1c1ccnn1C +468662,COC(=O)C(C)(Cn1cnc2ccccc21)NC(=O)Cn1cccn1,342.15607,[M+H]+,20.0,val,COC(=O)C(C)(Cn1cnc2ccccc21)NC(=O)Cn1cccn1 +468663,COC(=O)C(C)(Cn1cnc2ccccc21)NC(=O)Cn1cccn1,342.15607,[M+H]+,20.0,val,COC(=O)C(C)(Cn1cnc2ccccc21)NC(=O)Cn1cccn1 +468664,COC(=O)C(C)(Cn1cnc2ccccc21)NC(=O)Cn1cccn1,342.15607,[M+H]+,60.0,val,COC(=O)C(C)(Cn1cnc2ccccc21)NC(=O)Cn1cccn1 +468665,COC(=O)C(C)(Cn1cnc2ccccc21)NC(=O)Cn1cccn1,342.15607,[M+H]+,30.0,val,COC(=O)C(C)(Cn1cnc2ccccc21)NC(=O)Cn1cccn1 +468666,COC(=O)C(C)(Cn1cnc2ccccc21)NC(=O)Cn1cccn1,342.15607,[M+H]+,20.0,val,COC(=O)C(C)(Cn1cnc2ccccc21)NC(=O)Cn1cccn1 +468667,COC(=O)C(C)(Cn1cnc2ccccc21)NC(=O)Cn1cccn1,342.15607,[M+H]+,60.0,val,COC(=O)C(C)(Cn1cnc2ccccc21)NC(=O)Cn1cccn1 +468668,COC(=O)C(C)(Cn1cnc2ccccc21)NC(=O)Cn1cccn1,342.15607,[M+H]+,30.0,val,COC(=O)C(C)(Cn1cnc2ccccc21)NC(=O)Cn1cccn1 +468669,COC(=O)C(C)(Cn1cnc2ccccc21)NC(=O)Cn1cccn1,342.15607,[M+H]+,20.0,val,COC(=O)C(C)(Cn1cnc2ccccc21)NC(=O)Cn1cccn1 +468670,Cn1ccc(-c2cc(C(=O)N3CCN(Cc4ccco4)CC3)no2)n1,342.15607,[M+H]+,20.0,val,Cn1ccc(-c2cc(C(=O)N3CCN(Cc4ccco4)CC3)no2)n1 +468671,Cn1ccc(-c2cc(C(=O)N3CCN(Cc4ccco4)CC3)no2)n1,342.15607,[M+H]+,20.0,val,Cn1ccc(-c2cc(C(=O)N3CCN(Cc4ccco4)CC3)no2)n1 +468672,Cn1ccc(-c2cc(C(=O)N3CCN(Cc4ccco4)CC3)no2)n1,342.15607,[M+H]+,60.0,val,Cn1ccc(-c2cc(C(=O)N3CCN(Cc4ccco4)CC3)no2)n1 +468673,Cn1ccc(-c2cc(C(=O)N3CCN(Cc4ccco4)CC3)no2)n1,342.15607,[M+H]+,30.0,val,Cn1ccc(-c2cc(C(=O)N3CCN(Cc4ccco4)CC3)no2)n1 +468674,Cn1ccc(-c2cc(C(=O)N3CCN(Cc4ccco4)CC3)no2)n1,342.15607,[M+H]+,20.0,val,Cn1ccc(-c2cc(C(=O)N3CCN(Cc4ccco4)CC3)no2)n1 +468675,COc1ccc(Cn2nnc(C(=O)NCc3noc(C)c3)c2C)cc1,342.15607,[M+H]+,20.0,val,COc1ccc(Cn2nnc(C(=O)NCc3cc(C)on3)c2C)cc1 +468676,COc1ccc(Cn2nnc(C(=O)NCc3noc(C)c3)c2C)cc1,342.15607,[M+H]+,20.0,val,COc1ccc(Cn2nnc(C(=O)NCc3cc(C)on3)c2C)cc1 +468677,COc1ccc(Cn2nnc(C(=O)NCc3noc(C)c3)c2C)cc1,342.15607,[M+H]+,60.0,val,COc1ccc(Cn2nnc(C(=O)NCc3cc(C)on3)c2C)cc1 +468678,COc1ccc(Cn2nnc(C(=O)NCc3noc(C)c3)c2C)cc1,342.15607,[M+H]+,15.0,val,COc1ccc(Cn2nnc(C(=O)NCc3cc(C)on3)c2C)cc1 +468679,COc1ccc(Cn2nnc(C(=O)NCc3noc(C)c3)c2C)cc1,342.15607,[M+H]+,20.0,val,COc1ccc(Cn2nnc(C(=O)NCc3cc(C)on3)c2C)cc1 +468680,CN1C(=O)CC(C(=O)Nc2cccc(C(N)=O)c2)C1c1ccnn1C,342.15607,[M+H]+,20.0,val,CN1C(=O)CC(C(=O)Nc2cccc(C(N)=O)c2)C1c1ccnn1C +468681,CN1C(=O)CC(C(=O)Nc2cccc(C(N)=O)c2)C1c1ccnn1C,342.15607,[M+H]+,20.0,val,CN1C(=O)CC(C(=O)Nc2cccc(C(N)=O)c2)C1c1ccnn1C +468682,CN1C(=O)CC(C(=O)Nc2cccc(C(N)=O)c2)C1c1ccnn1C,342.15607,[M+H]+,60.0,val,CN1C(=O)CC(C(=O)Nc2cccc(C(N)=O)c2)C1c1ccnn1C +468683,CN1C(=O)CC(C(=O)Nc2cccc(C(N)=O)c2)C1c1ccnn1C,342.15607,[M+H]+,30.0,val,CN1C(=O)CC(C(=O)Nc2cccc(C(N)=O)c2)C1c1ccnn1C +468684,CN1C(=O)CC(C(=O)Nc2cccc(C(N)=O)c2)C1c1ccnn1C,342.15607,[M+H]+,20.0,val,CN1C(=O)CC(C(=O)Nc2cccc(C(N)=O)c2)C1c1ccnn1C +468685,CN1C(=O)CC(C(=O)Nc2cccc(C(N)=O)c2)C1c1ccnn1C,342.15607,[M+H]+,60.0,val,CN1C(=O)CC(C(=O)Nc2cccc(C(N)=O)c2)C1c1ccnn1C +468686,CN1C(=O)CC(C(=O)Nc2cccc(C(N)=O)c2)C1c1ccnn1C,342.15607,[M+H]+,30.0,val,CN1C(=O)CC(C(=O)Nc2cccc(C(N)=O)c2)C1c1ccnn1C +468687,CN1C(=O)CC(C(=O)Nc2cccc(C(N)=O)c2)C1c1ccnn1C,342.15607,[M+H]+,20.0,val,CN1C(=O)CC(C(=O)Nc2cccc(C(N)=O)c2)C1c1ccnn1C +468688,Cc1noc(CCNC(=O)CCCc2nc(=O)c3ccccc3[nH]2)n1,340.14151,[M-H]-,20.0,val,Cc1noc(CCNC(=O)CCCc2nc(=O)c3ccccc3[nH]2)n1 +468689,Cc1noc(CCNC(=O)CCCc2nc(=O)c3ccccc3[nH]2)n1,340.14151,[M-H]-,20.0,val,Cc1noc(CCNC(=O)CCCc2nc(=O)c3ccccc3[nH]2)n1 +468690,Cc1noc(CCNC(=O)CCCc2nc(=O)c3ccccc3[nH]2)n1,340.14151,[M-H]-,60.0,val,Cc1noc(CCNC(=O)CCCc2nc(=O)c3ccccc3[nH]2)n1 +468691,Cc1noc(CCNC(=O)CCCc2nc(=O)c3ccccc3[nH]2)n1,340.14151,[M-H]-,30.0,val,Cc1noc(CCNC(=O)CCCc2nc(=O)c3ccccc3[nH]2)n1 +468692,Cc1noc(CCNC(=O)CCCc2nc(=O)c3ccccc3[nH]2)n1,340.14151,[M-H]-,20.0,val,Cc1noc(CCNC(=O)CCCc2nc(=O)c3ccccc3[nH]2)n1 +468693,Cc1noc(CCNC(=O)CCCc2nc(=O)c3ccccc3[nH]2)n1,340.14151,[M-H]-,30.0,val,Cc1noc(CCNC(=O)CCCc2nc(=O)c3ccccc3[nH]2)n1 +468694,Cc1noc(CCNC(=O)CCCc2nc(=O)c3ccccc3[nH]2)n1,340.14151,[M-H]-,20.0,val,Cc1noc(CCNC(=O)CCCc2nc(=O)c3ccccc3[nH]2)n1 +468695,Cc1noc(CCNC(=O)CCCc2nc(=O)c3ccccc3[nH]2)n1,340.14151,[M-H]-,60.0,val,Cc1noc(CCNC(=O)CCCc2nc(=O)c3ccccc3[nH]2)n1 +468696,CCCn1c(C(=O)Nc2cccnc2)cc2c(=O)n(C)c(=O)n(C)c21,340.14151,[M-H]-,20.0,val,CCCn1c(C(=O)Nc2cccnc2)cc2c(=O)n(C)c(=O)n(C)c21 +468697,CCCn1c(C(=O)Nc2cccnc2)cc2c(=O)n(C)c(=O)n(C)c21,340.14151,[M-H]-,20.0,val,CCCn1c(C(=O)Nc2cccnc2)cc2c(=O)n(C)c(=O)n(C)c21 +468698,CCCn1c(C(=O)Nc2cccnc2)cc2c(=O)n(C)c(=O)n(C)c21,340.14151,[M-H]-,45.0,val,CCCn1c(C(=O)Nc2cccnc2)cc2c(=O)n(C)c(=O)n(C)c21 +468699,CCCn1c(C(=O)Nc2cccnc2)cc2c(=O)n(C)c(=O)n(C)c21,340.14151,[M-H]-,60.0,val,CCCn1c(C(=O)Nc2cccnc2)cc2c(=O)n(C)c(=O)n(C)c21 +468700,CCCn1c(C(=O)Nc2cccnc2)cc2c(=O)n(C)c(=O)n(C)c21,340.14151,[M-H]-,20.0,val,CCCn1c(C(=O)Nc2cccnc2)cc2c(=O)n(C)c(=O)n(C)c21 +468701,CCCn1c(C(=O)Nc2cccnc2)cc2c(=O)n(C)c(=O)n(C)c21,340.14151,[M-H]-,60.0,val,CCCn1c(C(=O)Nc2cccnc2)cc2c(=O)n(C)c(=O)n(C)c21 +468702,CCCn1c(C(=O)Nc2cccnc2)cc2c(=O)n(C)c(=O)n(C)c21,340.14151,[M-H]-,45.0,val,CCCn1c(C(=O)Nc2cccnc2)cc2c(=O)n(C)c(=O)n(C)c21 +468703,CCCn1c(C(=O)Nc2cccnc2)cc2c(=O)n(C)c(=O)n(C)c21,340.14151,[M-H]-,20.0,val,CCCn1c(C(=O)Nc2cccnc2)cc2c(=O)n(C)c(=O)n(C)c21 +468704,CCCn1c(C(=O)Nc2cccnc2)cc2c(=O)n(C)c(=O)n(C)c21,376.11819,[M+Cl]-,20.0,val,CCCn1c(C(=O)Nc2cccnc2)cc2c(=O)n(C)c(=O)n(C)c21 +468705,CCCn1c(C(=O)Nc2cccnc2)cc2c(=O)n(C)c(=O)n(C)c21,376.11819,[M+Cl]-,20.0,val,CCCn1c(C(=O)Nc2cccnc2)cc2c(=O)n(C)c(=O)n(C)c21 +468706,CCCn1c(C(=O)Nc2cccnc2)cc2c(=O)n(C)c(=O)n(C)c21,376.11819,[M+Cl]-,60.0,val,CCCn1c(C(=O)Nc2cccnc2)cc2c(=O)n(C)c(=O)n(C)c21 +468707,Cc1cc(=O)nc(-n2nc(-c3ccco3)cc2NC(=O)C(C)(C)C)[nH]1,340.14151,[M-H]-,20.0,val,Cc1cc(=O)nc(-n2nc(-c3ccco3)cc2NC(=O)C(C)(C)C)[nH]1 +468708,Cc1cc(=O)nc(-n2nc(-c3ccco3)cc2NC(=O)C(C)(C)C)[nH]1,340.14151,[M-H]-,20.0,val,Cc1cc(=O)nc(-n2nc(-c3ccco3)cc2NC(=O)C(C)(C)C)[nH]1 +468709,Cc1cc(=O)nc(-n2nc(-c3ccco3)cc2NC(=O)C(C)(C)C)[nH]1,340.14151,[M-H]-,45.0,val,Cc1cc(=O)nc(-n2nc(-c3ccco3)cc2NC(=O)C(C)(C)C)[nH]1 +468710,Cc1cc(=O)nc(-n2nc(-c3ccco3)cc2NC(=O)C(C)(C)C)[nH]1,340.14151,[M-H]-,60.0,val,Cc1cc(=O)nc(-n2nc(-c3ccco3)cc2NC(=O)C(C)(C)C)[nH]1 +468711,Cc1cc(=O)nc(-n2nc(-c3ccco3)cc2NC(=O)C(C)(C)C)[nH]1,340.14151,[M-H]-,20.0,val,Cc1cc(=O)nc(-n2nc(-c3ccco3)cc2NC(=O)C(C)(C)C)[nH]1 +468712,Cc1cc(=O)nc(-n2nc(-c3ccco3)cc2NC(=O)C(C)(C)C)[nH]1,340.14151,[M-H]-,45.0,val,Cc1cc(=O)nc(-n2nc(-c3ccco3)cc2NC(=O)C(C)(C)C)[nH]1 +468713,Cc1cc(=O)nc(-n2nc(-c3ccco3)cc2NC(=O)C(C)(C)C)[nH]1,340.14151,[M-H]-,60.0,val,Cc1cc(=O)nc(-n2nc(-c3ccco3)cc2NC(=O)C(C)(C)C)[nH]1 +468714,Cc1cc(=O)nc(-n2nc(-c3ccco3)cc2NC(=O)C(C)(C)C)[nH]1,340.14151,[M-H]-,20.0,val,Cc1cc(=O)nc(-n2nc(-c3ccco3)cc2NC(=O)C(C)(C)C)[nH]1 +468715,COc1cn(CC(=O)NCCc2nnc3ccccn23)c(C)cc1=O,386.14699,[M+FA]-,20.0,val,COc1cn(CC(=O)NCCc2nnc3ccccn23)c(C)cc1=O +468716,COc1cn(CC(=O)NCCc2nnc3ccccn23)c(C)cc1=O,386.14699,[M+FA]-,20.0,val,COc1cn(CC(=O)NCCc2nnc3ccccn23)c(C)cc1=O +468717,COc1cn(CC(=O)NCCc2nnc3ccccn23)c(C)cc1=O,386.14699,[M+FA]-,60.0,val,COc1cn(CC(=O)NCCc2nnc3ccccn23)c(C)cc1=O +468718,COc1cn(CC(=O)NCCc2nnc3ccccn23)c(C)cc1=O,386.14699,[M+FA]-,15.0,val,COc1cn(CC(=O)NCCc2nnc3ccccn23)c(C)cc1=O +468719,COc1cn(CC(=O)NCCc2nnc3ccccn23)c(C)cc1=O,386.14699,[M+FA]-,20.0,val,COc1cn(CC(=O)NCCc2nnc3ccccn23)c(C)cc1=O +468720,Cc1cc(=O)nc(-n2nc(-c3ccco3)cc2NC(=O)C(C)(C)C)[nH]1,342.15607,[M+H]+,20.0,val,Cc1cc(=O)nc(-n2nc(-c3ccco3)cc2NC(=O)C(C)(C)C)[nH]1 +468721,Cc1cc(=O)nc(-n2nc(-c3ccco3)cc2NC(=O)C(C)(C)C)[nH]1,342.15607,[M+H]+,20.0,val,Cc1cc(=O)nc(-n2nc(-c3ccco3)cc2NC(=O)C(C)(C)C)[nH]1 +468722,Cc1cc(=O)nc(-n2nc(-c3ccco3)cc2NC(=O)C(C)(C)C)[nH]1,342.15607,[M+H]+,60.0,val,Cc1cc(=O)nc(-n2nc(-c3ccco3)cc2NC(=O)C(C)(C)C)[nH]1 +468723,Cc1cc(=O)nc(-n2nc(-c3ccco3)cc2NC(=O)C(C)(C)C)[nH]1,342.15607,[M+H]+,30.0,val,Cc1cc(=O)nc(-n2nc(-c3ccco3)cc2NC(=O)C(C)(C)C)[nH]1 +468724,Cc1cc(=O)nc(-n2nc(-c3ccco3)cc2NC(=O)C(C)(C)C)[nH]1,342.15607,[M+H]+,20.0,val,Cc1cc(=O)nc(-n2nc(-c3ccco3)cc2NC(=O)C(C)(C)C)[nH]1 +468725,Cc1cc(=O)nc(-n2nc(-c3ccco3)cc2NC(=O)C(C)(C)C)[nH]1,342.15607,[M+H]+,30.0,val,Cc1cc(=O)nc(-n2nc(-c3ccco3)cc2NC(=O)C(C)(C)C)[nH]1 +468726,Cc1cc(=O)nc(-n2nc(-c3ccco3)cc2NC(=O)C(C)(C)C)[nH]1,342.15607,[M+H]+,20.0,val,Cc1cc(=O)nc(-n2nc(-c3ccco3)cc2NC(=O)C(C)(C)C)[nH]1 +468727,Cc1cc(=O)nc(-n2nc(-c3ccco3)cc2NC(=O)C(C)(C)C)[nH]1,342.15607,[M+H]+,60.0,val,Cc1cc(=O)nc(-n2nc(-c3ccco3)cc2NC(=O)C(C)(C)C)[nH]1 +468728,COc1cn(CC(=O)NCCc2nnc3ccccn23)c(C)cc1=O,342.15607,[M+H]+,20.0,val,COc1cn(CC(=O)NCCc2nnc3ccccn23)c(C)cc1=O +468729,COc1cn(CC(=O)NCCc2nnc3ccccn23)c(C)cc1=O,342.15607,[M+H]+,20.0,val,COc1cn(CC(=O)NCCc2nnc3ccccn23)c(C)cc1=O +468730,COc1cn(CC(=O)NCCc2nnc3ccccn23)c(C)cc1=O,342.15607,[M+H]+,60.0,val,COc1cn(CC(=O)NCCc2nnc3ccccn23)c(C)cc1=O +468731,COc1cn(CC(=O)NCCc2nnc3ccccn23)c(C)cc1=O,342.15607,[M+H]+,30.0,val,COc1cn(CC(=O)NCCc2nnc3ccccn23)c(C)cc1=O +468732,COc1cn(CC(=O)NCCc2nnc3ccccn23)c(C)cc1=O,342.15607,[M+H]+,20.0,val,COc1cn(CC(=O)NCCc2nnc3ccccn23)c(C)cc1=O +468733,COc1cn(CC(=O)NCCc2nnc3ccccn23)c(C)cc1=O,342.15607,[M+H]+,60.0,val,COc1cn(CC(=O)NCCc2nnc3ccccn23)c(C)cc1=O +468734,COc1cn(CC(=O)NCCc2nnc3ccccn23)c(C)cc1=O,342.15607,[M+H]+,30.0,val,COc1cn(CC(=O)NCCc2nnc3ccccn23)c(C)cc1=O +468735,COc1cn(CC(=O)NCCc2nnc3ccccn23)c(C)cc1=O,342.15607,[M+H]+,20.0,val,COc1cn(CC(=O)NCCc2nnc3ccccn23)c(C)cc1=O +468736,CCCn1c(C(=O)Nc2cccnc2)cc2c(=O)n(C)c(=O)n(C)c21,342.15607,[M+H]+,20.0,val,CCCn1c(C(=O)Nc2cccnc2)cc2c(=O)n(C)c(=O)n(C)c21 +468737,CCCn1c(C(=O)Nc2cccnc2)cc2c(=O)n(C)c(=O)n(C)c21,342.15607,[M+H]+,20.0,val,CCCn1c(C(=O)Nc2cccnc2)cc2c(=O)n(C)c(=O)n(C)c21 +468738,CCCn1c(C(=O)Nc2cccnc2)cc2c(=O)n(C)c(=O)n(C)c21,342.15607,[M+H]+,45.0,val,CCCn1c(C(=O)Nc2cccnc2)cc2c(=O)n(C)c(=O)n(C)c21 +468739,CCCn1c(C(=O)Nc2cccnc2)cc2c(=O)n(C)c(=O)n(C)c21,342.15607,[M+H]+,60.0,val,CCCn1c(C(=O)Nc2cccnc2)cc2c(=O)n(C)c(=O)n(C)c21 +468740,CCCn1c(C(=O)Nc2cccnc2)cc2c(=O)n(C)c(=O)n(C)c21,342.15607,[M+H]+,20.0,val,CCCn1c(C(=O)Nc2cccnc2)cc2c(=O)n(C)c(=O)n(C)c21 +468741,COc1cc(OC)nc(N2CCN(c3nc4ccccc4o3)CC2)n1,342.15607,[M+H]+,20.0,val,COc1cc(OC)nc(N2CCN(c3nc4ccccc4o3)CC2)n1 +468742,COc1cc(OC)nc(N2CCN(c3nc4ccccc4o3)CC2)n1,342.15607,[M+H]+,20.0,val,COc1cc(OC)nc(N2CCN(c3nc4ccccc4o3)CC2)n1 +468743,COc1cc(OC)nc(N2CCN(c3nc4ccccc4o3)CC2)n1,342.15607,[M+H]+,45.0,val,COc1cc(OC)nc(N2CCN(c3nc4ccccc4o3)CC2)n1 +468744,COc1cc(OC)nc(N2CCN(c3nc4ccccc4o3)CC2)n1,342.15607,[M+H]+,60.0,val,COc1cc(OC)nc(N2CCN(c3nc4ccccc4o3)CC2)n1 +468745,COc1cc(OC)nc(N2CCN(c3nc4ccccc4o3)CC2)n1,342.15607,[M+H]+,20.0,val,COc1cc(OC)nc(N2CCN(c3nc4ccccc4o3)CC2)n1 +468746,COc1cc(OC)nc(N2CCN(c3nc4ccccc4o3)CC2)n1,342.15607,[M+H]+,60.0,val,COc1cc(OC)nc(N2CCN(c3nc4ccccc4o3)CC2)n1 +468747,COc1cc(OC)nc(N2CCN(c3nc4ccccc4o3)CC2)n1,342.15607,[M+H]+,45.0,val,COc1cc(OC)nc(N2CCN(c3nc4ccccc4o3)CC2)n1 +468748,COc1cc(OC)nc(N2CCN(c3nc4ccccc4o3)CC2)n1,342.15607,[M+H]+,20.0,val,COc1cc(OC)nc(N2CCN(c3nc4ccccc4o3)CC2)n1 +468749,Cc1noc(CCNC(=O)CCCc2nc(=O)c3ccccc3[nH]2)n1,342.15607,[M+H]+,20.0,val,Cc1noc(CCNC(=O)CCCc2nc(=O)c3ccccc3[nH]2)n1 +468750,Cc1noc(CCNC(=O)CCCc2nc(=O)c3ccccc3[nH]2)n1,342.15607,[M+H]+,20.0,val,Cc1noc(CCNC(=O)CCCc2nc(=O)c3ccccc3[nH]2)n1 +468751,Cc1noc(CCNC(=O)CCCc2nc(=O)c3ccccc3[nH]2)n1,342.15607,[M+H]+,30.0,val,Cc1noc(CCNC(=O)CCCc2nc(=O)c3ccccc3[nH]2)n1 +468752,Cc1noc(CCNC(=O)CCCc2nc(=O)c3ccccc3[nH]2)n1,342.15607,[M+H]+,60.0,val,Cc1noc(CCNC(=O)CCCc2nc(=O)c3ccccc3[nH]2)n1 +468753,Cc1noc(CCNC(=O)CCCc2nc(=O)c3ccccc3[nH]2)n1,342.15607,[M+H]+,20.0,val,Cc1noc(CCNC(=O)CCCc2nc(=O)c3ccccc3[nH]2)n1 +468754,Cc1noc(CCNC(=O)CCCc2nc(=O)c3ccccc3[nH]2)n1,342.15607,[M+H]+,45.0,val,Cc1noc(CCNC(=O)CCCc2nc(=O)c3ccccc3[nH]2)n1 +468755,Cc1noc(CCNC(=O)CCCc2nc(=O)c3ccccc3[nH]2)n1,342.15607,[M+H]+,60.0,val,Cc1noc(CCNC(=O)CCCc2nc(=O)c3ccccc3[nH]2)n1 +468756,Cc1noc(CCNC(=O)CCCc2nc(=O)c3ccccc3[nH]2)n1,342.15607,[M+H]+,20.0,val,Cc1noc(CCNC(=O)CCCc2nc(=O)c3ccccc3[nH]2)n1 +468757,Cc1noc(C2CCN(C(=O)CCc3nnc(-c4cscc4)o3)CC2)n1,374.12814,[M+H]+,20.0,val,Cc1noc(C2CCN(C(=O)CCc3nnc(-c4ccsc4)o3)CC2)n1 +468758,Cc1noc(C2CCN(C(=O)CCc3nnc(-c4cscc4)o3)CC2)n1,374.12814,[M+H]+,20.0,val,Cc1noc(C2CCN(C(=O)CCc3nnc(-c4ccsc4)o3)CC2)n1 +468759,Cc1noc(C2CCN(C(=O)CCc3nnc(-c4cscc4)o3)CC2)n1,374.12814,[M+H]+,60.0,val,Cc1noc(C2CCN(C(=O)CCc3nnc(-c4ccsc4)o3)CC2)n1 +468760,Cc1noc(C2CCN(C(=O)CCc3nnc(-c4cscc4)o3)CC2)n1,374.12814,[M+H]+,30.0,val,Cc1noc(C2CCN(C(=O)CCc3nnc(-c4ccsc4)o3)CC2)n1 +468761,Cc1noc(C2CCN(C(=O)CCc3nnc(-c4cscc4)o3)CC2)n1,374.12814,[M+H]+,20.0,val,Cc1noc(C2CCN(C(=O)CCc3nnc(-c4ccsc4)o3)CC2)n1 +468762,Cc1noc(C2CCN(C(=O)CCc3nnc(-c4cscc4)o3)CC2)n1,374.12814,[M+H]+,60.0,val,Cc1noc(C2CCN(C(=O)CCc3nnc(-c4ccsc4)o3)CC2)n1 +468763,Cc1noc(C2CCN(C(=O)CCc3nnc(-c4cscc4)o3)CC2)n1,374.12814,[M+H]+,30.0,val,Cc1noc(C2CCN(C(=O)CCc3nnc(-c4ccsc4)o3)CC2)n1 +468764,Cc1noc(C2CCN(C(=O)CCc3nnc(-c4cscc4)o3)CC2)n1,374.12814,[M+H]+,20.0,val,Cc1noc(C2CCN(C(=O)CCc3nnc(-c4ccsc4)o3)CC2)n1 +468765,Cn1cnc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(C#N)c3)CC2)c1,372.11358,[M-H]-,20.0,val,Cn1cnc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(C#N)c3)CC2)c1 +468766,Cn1cnc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(C#N)c3)CC2)c1,372.11358,[M-H]-,20.0,val,Cn1cnc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(C#N)c3)CC2)c1 +468767,Cn1cnc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(C#N)c3)CC2)c1,372.11358,[M-H]-,45.0,val,Cn1cnc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(C#N)c3)CC2)c1 +468768,Cn1cnc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(C#N)c3)CC2)c1,372.11358,[M-H]-,60.0,val,Cn1cnc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(C#N)c3)CC2)c1 +468769,Cn1cnc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(C#N)c3)CC2)c1,372.11358,[M-H]-,20.0,val,Cn1cnc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(C#N)c3)CC2)c1 +468770,Cn1cnc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(C#N)c3)CC2)c1,372.11358,[M-H]-,45.0,val,Cn1cnc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(C#N)c3)CC2)c1 +468771,Cn1cnc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(C#N)c3)CC2)c1,372.11358,[M-H]-,60.0,val,Cn1cnc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(C#N)c3)CC2)c1 +468772,Cn1cnc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(C#N)c3)CC2)c1,372.11358,[M-H]-,20.0,val,Cn1cnc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(C#N)c3)CC2)c1 +468773,Cn1cnc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(C#N)c3)CC2)c1,408.09026,[M+Cl]-,20.0,val,Cn1cnc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(C#N)c3)CC2)c1 +468774,Cn1cnc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(C#N)c3)CC2)c1,408.09026,[M+Cl]-,20.0,val,Cn1cnc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(C#N)c3)CC2)c1 +468775,Cn1cnc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(C#N)c3)CC2)c1,408.09026,[M+Cl]-,60.0,val,Cn1cnc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(C#N)c3)CC2)c1 +468776,Cn1cnc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(C#N)c3)CC2)c1,408.09026,[M+Cl]-,15.0,val,Cn1cnc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(C#N)c3)CC2)c1 +468777,Cn1cnc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(C#N)c3)CC2)c1,408.09026,[M+Cl]-,20.0,val,Cn1cnc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(C#N)c3)CC2)c1 +468778,Cn1cnc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(C#N)c3)CC2)c1,418.11906,[M+FA]-,20.0,val,Cn1cnc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(C#N)c3)CC2)c1 +468779,Cn1cnc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(C#N)c3)CC2)c1,418.11906,[M+FA]-,20.0,val,Cn1cnc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(C#N)c3)CC2)c1 +468780,Cn1cnc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(C#N)c3)CC2)c1,418.11906,[M+FA]-,60.0,val,Cn1cnc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(C#N)c3)CC2)c1 +468781,Cn1cnc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(C#N)c3)CC2)c1,418.11906,[M+FA]-,15.0,val,Cn1cnc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(C#N)c3)CC2)c1 +468782,Cn1cnc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(C#N)c3)CC2)c1,418.11906,[M+FA]-,20.0,val,Cn1cnc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(C#N)c3)CC2)c1 +468783,CN(C)S(=O)(=O)N1CCc2c(nc3cc(-c4ccccc4)[nH]n3c2=O)C1,372.11358,[M-H]-,20.0,val,CN(C)S(=O)(=O)N1CCc2c(nc3cc(-c4ccccc4)[nH]n3c2=O)C1 +468784,CN(C)S(=O)(=O)N1CCc2c(nc3cc(-c4ccccc4)[nH]n3c2=O)C1,372.11358,[M-H]-,20.0,val,CN(C)S(=O)(=O)N1CCc2c(nc3cc(-c4ccccc4)[nH]n3c2=O)C1 +468785,CN(C)S(=O)(=O)N1CCc2c(nc3cc(-c4ccccc4)[nH]n3c2=O)C1,372.11358,[M-H]-,60.0,val,CN(C)S(=O)(=O)N1CCc2c(nc3cc(-c4ccccc4)[nH]n3c2=O)C1 +468786,CN(C)S(=O)(=O)N1CCc2c(nc3cc(-c4ccccc4)[nH]n3c2=O)C1,372.11358,[M-H]-,20.0,val,CN(C)S(=O)(=O)N1CCc2c(nc3cc(-c4ccccc4)[nH]n3c2=O)C1 +468787,CN(C)S(=O)(=O)N1CCc2c(nc3cc(-c4ccccc4)[nH]n3c2=O)C1,372.11358,[M-H]-,60.0,val,CN(C)S(=O)(=O)N1CCc2c(nc3cc(-c4ccccc4)[nH]n3c2=O)C1 +468788,CN(C)S(=O)(=O)N1CCc2c(nc3cc(-c4ccccc4)[nH]n3c2=O)C1,372.11358,[M-H]-,20.0,val,CN(C)S(=O)(=O)N1CCc2c(nc3cc(-c4ccccc4)[nH]n3c2=O)C1 +468789,CN(C)S(=O)(=O)N1CCc2c(nc3cc(-c4ccccc4)[nH]n3c2=O)C1,374.12814,[M+H]+,20.0,val,CN(C)S(=O)(=O)N1CCc2c(nc3cc(-c4ccccc4)[nH]n3c2=O)C1 +468790,CN(C)S(=O)(=O)N1CCc2c(nc3cc(-c4ccccc4)[nH]n3c2=O)C1,374.12814,[M+H]+,20.0,val,CN(C)S(=O)(=O)N1CCc2c(nc3cc(-c4ccccc4)[nH]n3c2=O)C1 +468791,CN(C)S(=O)(=O)N1CCc2c(nc3cc(-c4ccccc4)[nH]n3c2=O)C1,374.12814,[M+H]+,45.0,val,CN(C)S(=O)(=O)N1CCc2c(nc3cc(-c4ccccc4)[nH]n3c2=O)C1 +468792,CN(C)S(=O)(=O)N1CCc2c(nc3cc(-c4ccccc4)[nH]n3c2=O)C1,374.12814,[M+H]+,60.0,val,CN(C)S(=O)(=O)N1CCc2c(nc3cc(-c4ccccc4)[nH]n3c2=O)C1 +468793,CN(C)S(=O)(=O)N1CCc2c(nc3cc(-c4ccccc4)[nH]n3c2=O)C1,374.12814,[M+H]+,20.0,val,CN(C)S(=O)(=O)N1CCc2c(nc3cc(-c4ccccc4)[nH]n3c2=O)C1 +468794,Cn1cnc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(C#N)c3)CC2)c1,374.12814,[M+H]+,20.0,val,Cn1cnc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(C#N)c3)CC2)c1 +468795,Cn1cnc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(C#N)c3)CC2)c1,374.12814,[M+H]+,20.0,val,Cn1cnc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(C#N)c3)CC2)c1 +468796,Cn1cnc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(C#N)c3)CC2)c1,374.12814,[M+H]+,60.0,val,Cn1cnc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(C#N)c3)CC2)c1 +468797,Cn1cnc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(C#N)c3)CC2)c1,374.12814,[M+H]+,30.0,val,Cn1cnc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(C#N)c3)CC2)c1 +468798,Cn1cnc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(C#N)c3)CC2)c1,374.12814,[M+H]+,20.0,val,Cn1cnc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(C#N)c3)CC2)c1 +468799,Cn1cnc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(C#N)c3)CC2)c1,374.12814,[M+H]+,30.0,val,Cn1cnc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(C#N)c3)CC2)c1 +468800,Cn1cnc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(C#N)c3)CC2)c1,374.12814,[M+H]+,20.0,val,Cn1cnc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(C#N)c3)CC2)c1 +468801,Cn1cnc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(C#N)c3)CC2)c1,374.12814,[M+H]+,60.0,val,Cn1cnc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(C#N)c3)CC2)c1 +468802,Cc1cn(C2CCCN(C(=O)c3ccnc4c(C(N)=O)cnn34)C2)nc1,398.15823,[M+FA]-,20.0,val,Cc1cnn(C2CCCN(C(=O)c3ccnc4c(C(N)=O)cnn34)C2)c1 +468803,Cc1cn(C2CCCN(C(=O)c3ccnc4c(C(N)=O)cnn34)C2)nc1,398.15823,[M+FA]-,60.0,val,Cc1cnn(C2CCCN(C(=O)c3ccnc4c(C(N)=O)cnn34)C2)c1 +468804,Cc1cn(C2CCCN(C(=O)c3ccnc4c(C(N)=O)cnn34)C2)nc1,398.15823,[M+FA]-,15.0,val,Cc1cnn(C2CCCN(C(=O)c3ccnc4c(C(N)=O)cnn34)C2)c1 +468805,Cc1cn(C2CCCN(C(=O)c3ccnc4c(C(N)=O)cnn34)C2)nc1,398.15823,[M+FA]-,20.0,val,Cc1cnn(C2CCCN(C(=O)c3ccnc4c(C(N)=O)cnn34)C2)c1 +468806,O=C(Cc1ccc(-n2cnnn2)cc1)Nc1cn(CC2CCCO2)nc1,352.15275,[M-H]-,15.0,val,O=C(Cc1ccc(-n2cnnn2)cc1)Nc1cnn(CC2CCCO2)c1 +468807,O=C(Cc1ccc(-n2cnnn2)cc1)Nc1cn(CC2CCCO2)nc1,352.15275,[M-H]-,15.0,val,O=C(Cc1ccc(-n2cnnn2)cc1)Nc1cnn(CC2CCCO2)c1 +468808,O=C(Cc1ccc(-n2cnnn2)cc1)Nc1cn(CC2CCCO2)nc1,352.15275,[M-H]-,20.0,val,O=C(Cc1ccc(-n2cnnn2)cc1)Nc1cnn(CC2CCCO2)c1 +468809,O=C(Cc1ccc(-n2cnnn2)cc1)Nc1cn(CC2CCCO2)nc1,352.15275,[M-H]-,60.0,val,O=C(Cc1ccc(-n2cnnn2)cc1)Nc1cnn(CC2CCCO2)c1 +468810,O=C(Cc1ccc(-n2cnnn2)cc1)Nc1cn(CC2CCCO2)nc1,352.15275,[M-H]-,15.0,val,O=C(Cc1ccc(-n2cnnn2)cc1)Nc1cnn(CC2CCCO2)c1 +468811,O=C(Cc1ccc(-n2cnnn2)cc1)Nc1cn(CC2CCCO2)nc1,398.15823,[M+FA]-,20.0,val,O=C(Cc1ccc(-n2cnnn2)cc1)Nc1cnn(CC2CCCO2)c1 +468812,O=C(Cc1ccc(-n2cnnn2)cc1)Nc1cn(CC2CCCO2)nc1,398.15823,[M+FA]-,20.0,val,O=C(Cc1ccc(-n2cnnn2)cc1)Nc1cnn(CC2CCCO2)c1 +468813,O=C(Cc1ccc(-n2cnnn2)cc1)Nc1cn(CC2CCCO2)nc1,398.15823,[M+FA]-,60.0,val,O=C(Cc1ccc(-n2cnnn2)cc1)Nc1cnn(CC2CCCO2)c1 +468814,O=C(Cc1ccc(-n2cnnn2)cc1)Nc1cn(CC2CCCO2)nc1,398.15823,[M+FA]-,15.0,val,O=C(Cc1ccc(-n2cnnn2)cc1)Nc1cnn(CC2CCCO2)c1 +468815,O=C(Cc1ccc(-n2cnnn2)cc1)Nc1cn(CC2CCCO2)nc1,398.15823,[M+FA]-,20.0,val,O=C(Cc1ccc(-n2cnnn2)cc1)Nc1cnn(CC2CCCO2)c1 +468816,Cc1cn(C2CCCN(C(=O)c3ccnc4c(C(N)=O)cnn34)C2)nc1,354.1673,[M+H]+,20.0,val,Cc1cnn(C2CCCN(C(=O)c3ccnc4c(C(N)=O)cnn34)C2)c1 +468817,Cc1cn(C2CCCN(C(=O)c3ccnc4c(C(N)=O)cnn34)C2)nc1,354.1673,[M+H]+,20.0,val,Cc1cnn(C2CCCN(C(=O)c3ccnc4c(C(N)=O)cnn34)C2)c1 +468818,Cc1cn(C2CCCN(C(=O)c3ccnc4c(C(N)=O)cnn34)C2)nc1,354.1673,[M+H]+,60.0,val,Cc1cnn(C2CCCN(C(=O)c3ccnc4c(C(N)=O)cnn34)C2)c1 +468819,Cc1cn(C2CCCN(C(=O)c3ccnc4c(C(N)=O)cnn34)C2)nc1,354.1673,[M+H]+,20.0,val,Cc1cnn(C2CCCN(C(=O)c3ccnc4c(C(N)=O)cnn34)C2)c1 +468820,Cc1cn(C2CCCN(C(=O)c3ccnc4c(C(N)=O)cnn34)C2)nc1,354.1673,[M+H]+,45.0,val,Cc1cnn(C2CCCN(C(=O)c3ccnc4c(C(N)=O)cnn34)C2)c1 +468821,O=C(Cc1ccc(-n2cnnn2)cc1)Nc1cn(CC2CCCO2)nc1,354.1673,[M+H]+,20.0,val,O=C(Cc1ccc(-n2cnnn2)cc1)Nc1cnn(CC2CCCO2)c1 +468822,O=C(Cc1ccc(-n2cnnn2)cc1)Nc1cn(CC2CCCO2)nc1,354.1673,[M+H]+,20.0,val,O=C(Cc1ccc(-n2cnnn2)cc1)Nc1cnn(CC2CCCO2)c1 +468823,O=C(Cc1ccc(-n2cnnn2)cc1)Nc1cn(CC2CCCO2)nc1,354.1673,[M+H]+,60.0,val,O=C(Cc1ccc(-n2cnnn2)cc1)Nc1cnn(CC2CCCO2)c1 +468824,O=C(Cc1ccc(-n2cnnn2)cc1)Nc1cn(CC2CCCO2)nc1,354.1673,[M+H]+,15.0,val,O=C(Cc1ccc(-n2cnnn2)cc1)Nc1cnn(CC2CCCO2)c1 +468825,O=C(Cc1ccc(-n2cnnn2)cc1)Nc1cn(CC2CCCO2)nc1,354.1673,[M+H]+,20.0,val,O=C(Cc1ccc(-n2cnnn2)cc1)Nc1cnn(CC2CCCO2)c1 +468826,CC(NC(=O)CCCNC(=O)c1cnccn1)c1nnc2ccccn12,352.15275,[M-H]-,20.0,val,CC(NC(=O)CCCNC(=O)c1cnccn1)c1nnc2ccccn12 +468827,CC(NC(=O)CCCNC(=O)c1cnccn1)c1nnc2ccccn12,352.15275,[M-H]-,20.0,val,CC(NC(=O)CCCNC(=O)c1cnccn1)c1nnc2ccccn12 +468828,CC(NC(=O)CCCNC(=O)c1cnccn1)c1nnc2ccccn12,352.15275,[M-H]-,60.0,val,CC(NC(=O)CCCNC(=O)c1cnccn1)c1nnc2ccccn12 +468829,CC(NC(=O)CCCNC(=O)c1cnccn1)c1nnc2ccccn12,352.15275,[M-H]-,30.0,val,CC(NC(=O)CCCNC(=O)c1cnccn1)c1nnc2ccccn12 +468830,CC(NC(=O)CCCNC(=O)c1cnccn1)c1nnc2ccccn12,352.15275,[M-H]-,20.0,val,CC(NC(=O)CCCNC(=O)c1cnccn1)c1nnc2ccccn12 +468831,CC(NC(=O)CCCNC(=O)c1cnccn1)c1nnc2ccccn12,354.1673,[M+H]+,20.0,val,CC(NC(=O)CCCNC(=O)c1cnccn1)c1nnc2ccccn12 +468832,CC(NC(=O)CCCNC(=O)c1cnccn1)c1nnc2ccccn12,354.1673,[M+H]+,20.0,val,CC(NC(=O)CCCNC(=O)c1cnccn1)c1nnc2ccccn12 +468833,CC(NC(=O)CCCNC(=O)c1cnccn1)c1nnc2ccccn12,354.1673,[M+H]+,60.0,val,CC(NC(=O)CCCNC(=O)c1cnccn1)c1nnc2ccccn12 +468834,CC(NC(=O)CCCNC(=O)c1cnccn1)c1nnc2ccccn12,354.1673,[M+H]+,30.0,val,CC(NC(=O)CCCNC(=O)c1cnccn1)c1nnc2ccccn12 +468835,CC(NC(=O)CCCNC(=O)c1cnccn1)c1nnc2ccccn12,354.1673,[M+H]+,20.0,val,CC(NC(=O)CCCNC(=O)c1cnccn1)c1nnc2ccccn12 +468836,CC(NC(=O)CCCNC(=O)c1cnccn1)c1nnc2ccccn12,354.1673,[M+H]+,60.0,val,CC(NC(=O)CCCNC(=O)c1cnccn1)c1nnc2ccccn12 +468837,CC(NC(=O)CCCNC(=O)c1cnccn1)c1nnc2ccccn12,354.1673,[M+H]+,30.0,val,CC(NC(=O)CCCNC(=O)c1cnccn1)c1nnc2ccccn12 +468838,CC(NC(=O)CCCNC(=O)c1cnccn1)c1nnc2ccccn12,354.1673,[M+H]+,20.0,val,CC(NC(=O)CCCNC(=O)c1cnccn1)c1nnc2ccccn12 +468839,Cc1cc(C)n2nc(C(=O)N3CCCC(Oc4cccnn4)C3)nc2n1,354.1673,[M+H]+,20.0,val,Cc1cc(C)n2nc(C(=O)N3CCCC(Oc4cccnn4)C3)nc2n1 +468840,Cc1cc(C)n2nc(C(=O)N3CCCC(Oc4cccnn4)C3)nc2n1,354.1673,[M+H]+,20.0,val,Cc1cc(C)n2nc(C(=O)N3CCCC(Oc4cccnn4)C3)nc2n1 +468841,Cc1cc(C)n2nc(C(=O)N3CCCC(Oc4cccnn4)C3)nc2n1,354.1673,[M+H]+,60.0,val,Cc1cc(C)n2nc(C(=O)N3CCCC(Oc4cccnn4)C3)nc2n1 +468842,Cc1cc(C)n2nc(C(=O)N3CCCC(Oc4cccnn4)C3)nc2n1,354.1673,[M+H]+,15.0,val,Cc1cc(C)n2nc(C(=O)N3CCCC(Oc4cccnn4)C3)nc2n1 +468843,Cc1cc(C)n2nc(C(=O)N3CCCC(Oc4cccnn4)C3)nc2n1,354.1673,[M+H]+,20.0,val,Cc1cc(C)n2nc(C(=O)N3CCCC(Oc4cccnn4)C3)nc2n1 +468844,COc1cccc(C2CCCN2Cc2cc(C(=O)O)co2)c1,302.13868,[M+H]+,20.0,val,COc1cccc(C2CCCN2Cc2cc(C(=O)O)co2)c1 +468845,COc1cccc(C2CCCN2Cc2cc(C(=O)O)co2)c1,302.13868,[M+H]+,20.0,val,COc1cccc(C2CCCN2Cc2cc(C(=O)O)co2)c1 +468846,COc1cccc(C2CCCN2Cc2cc(C(=O)O)co2)c1,302.13868,[M+H]+,60.0,val,COc1cccc(C2CCCN2Cc2cc(C(=O)O)co2)c1 +468847,COc1cccc(C2CCCN2Cc2cc(C(=O)O)co2)c1,302.13868,[M+H]+,30.0,val,COc1cccc(C2CCCN2Cc2cc(C(=O)O)co2)c1 +468848,COc1cccc(C2CCCN2Cc2cc(C(=O)O)co2)c1,302.13868,[M+H]+,20.0,val,COc1cccc(C2CCCN2Cc2cc(C(=O)O)co2)c1 +468849,COc1cccc(C2CCCN2Cc2cc(C(=O)O)co2)c1,302.13868,[M+H]+,60.0,val,COc1cccc(C2CCCN2Cc2cc(C(=O)O)co2)c1 +468850,COc1cccc(C2CCCN2Cc2cc(C(=O)O)co2)c1,302.13868,[M+H]+,30.0,val,COc1cccc(C2CCCN2Cc2cc(C(=O)O)co2)c1 +468851,COc1cccc(C2CCCN2Cc2cc(C(=O)O)co2)c1,302.13868,[M+H]+,20.0,val,COc1cccc(C2CCCN2Cc2cc(C(=O)O)co2)c1 +468852,O=C(NCC(O)c1ccc(-c2ccco2)o1)C1CC=CCC1,346.12961,[M+FA]-,20.0,val,O=C(NCC(O)c1ccc(-c2ccco2)o1)C1CC=CCC1 +468853,O=C(NCC(O)c1ccc(-c2ccco2)o1)C1CC=CCC1,346.12961,[M+FA]-,20.0,val,O=C(NCC(O)c1ccc(-c2ccco2)o1)C1CC=CCC1 +468854,O=C(NCC(O)c1ccc(-c2ccco2)o1)C1CC=CCC1,346.12961,[M+FA]-,60.0,val,O=C(NCC(O)c1ccc(-c2ccco2)o1)C1CC=CCC1 +468855,O=C(NCC(O)c1ccc(-c2ccco2)o1)C1CC=CCC1,346.12961,[M+FA]-,15.0,val,O=C(NCC(O)c1ccc(-c2ccco2)o1)C1CC=CCC1 +468856,O=C(NCC(O)c1ccc(-c2ccco2)o1)C1CC=CCC1,346.12961,[M+FA]-,20.0,val,O=C(NCC(O)c1ccc(-c2ccco2)o1)C1CC=CCC1 +468857,O=C(NCC(O)c1ccc(-c2ccco2)o1)C1CC=CCC1,284.12812,[M+H-H2O]+,20.0,val,O=C(NCC(O)c1ccc(-c2ccco2)o1)C1CC=CCC1 +468858,O=C(NCC(O)c1ccc(-c2ccco2)o1)C1CC=CCC1,284.12812,[M+H-H2O]+,20.0,val,O=C(NCC(O)c1ccc(-c2ccco2)o1)C1CC=CCC1 +468859,O=C(NCC(O)c1ccc(-c2ccco2)o1)C1CC=CCC1,284.12812,[M+H-H2O]+,60.0,val,O=C(NCC(O)c1ccc(-c2ccco2)o1)C1CC=CCC1 +468860,O=C(NCC(O)c1ccc(-c2ccco2)o1)C1CC=CCC1,284.12812,[M+H-H2O]+,30.0,val,O=C(NCC(O)c1ccc(-c2ccco2)o1)C1CC=CCC1 +468861,O=C(NCC(O)c1ccc(-c2ccco2)o1)C1CC=CCC1,284.12812,[M+H-H2O]+,20.0,val,O=C(NCC(O)c1ccc(-c2ccco2)o1)C1CC=CCC1 +468862,O=C(C1OC1/C=C/c1cc2c(cc1)OCO2)N1CCCCC1,302.13868,[M+H]+,20.0,val,O=C(C1OC1/C=C/c1ccc2c(c1)OCO2)N1CCCCC1 +468863,O=C(C1OC1/C=C/c1cc2c(cc1)OCO2)N1CCCCC1,302.13868,[M+H]+,20.0,val,O=C(C1OC1/C=C/c1ccc2c(c1)OCO2)N1CCCCC1 +468864,O=C(C1OC1/C=C/c1cc2c(cc1)OCO2)N1CCCCC1,302.13868,[M+H]+,60.0,val,O=C(C1OC1/C=C/c1ccc2c(c1)OCO2)N1CCCCC1 +468865,O=C(C1OC1/C=C/c1cc2c(cc1)OCO2)N1CCCCC1,302.13868,[M+H]+,15.0,val,O=C(C1OC1/C=C/c1ccc2c(c1)OCO2)N1CCCCC1 +468866,O=C(C1OC1/C=C/c1cc2c(cc1)OCO2)N1CCCCC1,302.13868,[M+H]+,20.0,val,O=C(C1OC1/C=C/c1ccc2c(c1)OCO2)N1CCCCC1 +468867,CCOc1coc(C(=O)NCCCc2ccccc2)cc1=O,300.12413,[M-H]-,20.0,val,CCOc1coc(C(=O)NCCCc2ccccc2)cc1=O +468868,CCOc1coc(C(=O)NCCCc2ccccc2)cc1=O,300.12413,[M-H]-,20.0,val,CCOc1coc(C(=O)NCCCc2ccccc2)cc1=O +468869,CCOc1coc(C(=O)NCCCc2ccccc2)cc1=O,300.12413,[M-H]-,60.0,val,CCOc1coc(C(=O)NCCCc2ccccc2)cc1=O +468870,CCOc1coc(C(=O)NCCCc2ccccc2)cc1=O,300.12413,[M-H]-,30.0,val,CCOc1coc(C(=O)NCCCc2ccccc2)cc1=O +468871,CCOc1coc(C(=O)NCCCc2ccccc2)cc1=O,300.12413,[M-H]-,20.0,val,CCOc1coc(C(=O)NCCCc2ccccc2)cc1=O +468872,CCOc1coc(C(=O)NCCCc2ccccc2)cc1=O,346.12961,[M+FA]-,20.0,val,CCOc1coc(C(=O)NCCCc2ccccc2)cc1=O +468873,CCOc1coc(C(=O)NCCCc2ccccc2)cc1=O,346.12961,[M+FA]-,20.0,val,CCOc1coc(C(=O)NCCCc2ccccc2)cc1=O +468874,CCOc1coc(C(=O)NCCCc2ccccc2)cc1=O,346.12961,[M+FA]-,60.0,val,CCOc1coc(C(=O)NCCCc2ccccc2)cc1=O +468875,CCOc1coc(C(=O)NCCCc2ccccc2)cc1=O,346.12961,[M+FA]-,15.0,val,CCOc1coc(C(=O)NCCCc2ccccc2)cc1=O +468876,CCOc1coc(C(=O)NCCCc2ccccc2)cc1=O,346.12961,[M+FA]-,20.0,val,CCOc1coc(C(=O)NCCCc2ccccc2)cc1=O +468877,CC(C)(C)OC(=O)N[C@H](C(=O)O)c1ccc2ccccc2c1,300.12413,[M-H]-,20.0,val,CC(C)(C)OC(=O)N[C@H](C(=O)O)c1ccc2ccccc2c1 +468878,CC(C)(C)OC(=O)N[C@H](C(=O)O)c1ccc2ccccc2c1,300.12413,[M-H]-,20.0,val,CC(C)(C)OC(=O)N[C@H](C(=O)O)c1ccc2ccccc2c1 +468879,CC(C)(C)OC(=O)N[C@H](C(=O)O)c1ccc2ccccc2c1,300.12413,[M-H]-,60.0,val,CC(C)(C)OC(=O)N[C@H](C(=O)O)c1ccc2ccccc2c1 +468880,CC(C)(C)OC(=O)N[C@H](C(=O)O)c1ccc2ccccc2c1,300.12413,[M-H]-,15.0,val,CC(C)(C)OC(=O)N[C@H](C(=O)O)c1ccc2ccccc2c1 +468881,CC(C)(C)OC(=O)N[C@H](C(=O)O)c1ccc2ccccc2c1,300.12413,[M-H]-,20.0,val,CC(C)(C)OC(=O)N[C@H](C(=O)O)c1ccc2ccccc2c1 +468882,CC(=O)c1cccc(NC(=O)C2C3CCC(C3)C2C(=O)O)c1,300.12413,[M-H]-,20.0,val,CC(=O)c1cccc(NC(=O)C2C3CCC(C3)C2C(=O)O)c1 +468883,CC(=O)c1cccc(NC(=O)C2C3CCC(C3)C2C(=O)O)c1,300.12413,[M-H]-,20.0,val,CC(=O)c1cccc(NC(=O)C2C3CCC(C3)C2C(=O)O)c1 +468884,CC(=O)c1cccc(NC(=O)C2C3CCC(C3)C2C(=O)O)c1,300.12413,[M-H]-,60.0,val,CC(=O)c1cccc(NC(=O)C2C3CCC(C3)C2C(=O)O)c1 +468885,CC(=O)c1cccc(NC(=O)C2C3CCC(C3)C2C(=O)O)c1,300.12413,[M-H]-,30.0,val,CC(=O)c1cccc(NC(=O)C2C3CCC(C3)C2C(=O)O)c1 +468886,CC(=O)c1cccc(NC(=O)C2C3CCC(C3)C2C(=O)O)c1,300.12413,[M-H]-,20.0,val,CC(=O)c1cccc(NC(=O)C2C3CCC(C3)C2C(=O)O)c1 +468887,CC(=O)c1cccc(NC(=O)C2C3CCC(C3)C2C(=O)O)c1,300.12413,[M-H]-,30.0,val,CC(=O)c1cccc(NC(=O)C2C3CCC(C3)C2C(=O)O)c1 +468888,CC(=O)c1cccc(NC(=O)C2C3CCC(C3)C2C(=O)O)c1,300.12413,[M-H]-,20.0,val,CC(=O)c1cccc(NC(=O)C2C3CCC(C3)C2C(=O)O)c1 +468889,CC(=O)c1cccc(NC(=O)C2C3CCC(C3)C2C(=O)O)c1,300.12413,[M-H]-,60.0,val,CC(=O)c1cccc(NC(=O)C2C3CCC(C3)C2C(=O)O)c1 +468890,CC(=O)c1cccc(NC(=O)C2C3CCC(C3)C2C(=O)O)c1,284.12812,[M+H-H2O]+,20.0,val,CC(=O)c1cccc(NC(=O)C2C3CCC(C3)C2C(=O)O)c1 +468891,CC(=O)c1cccc(NC(=O)C2C3CCC(C3)C2C(=O)O)c1,284.12812,[M+H-H2O]+,20.0,val,CC(=O)c1cccc(NC(=O)C2C3CCC(C3)C2C(=O)O)c1 +468892,CC(=O)c1cccc(NC(=O)C2C3CCC(C3)C2C(=O)O)c1,284.12812,[M+H-H2O]+,45.0,val,CC(=O)c1cccc(NC(=O)C2C3CCC(C3)C2C(=O)O)c1 +468893,CC(=O)c1cccc(NC(=O)C2C3CCC(C3)C2C(=O)O)c1,284.12812,[M+H-H2O]+,60.0,val,CC(=O)c1cccc(NC(=O)C2C3CCC(C3)C2C(=O)O)c1 +468894,CC(=O)c1cccc(NC(=O)C2C3CCC(C3)C2C(=O)O)c1,284.12812,[M+H-H2O]+,20.0,val,CC(=O)c1cccc(NC(=O)C2C3CCC(C3)C2C(=O)O)c1 +468895,CC(=O)c1cccc(NC(=O)C2C3CCC(C3)C2C(=O)O)c1,302.13868,[M+H]+,20.0,val,CC(=O)c1cccc(NC(=O)C2C3CCC(C3)C2C(=O)O)c1 +468896,CC(=O)c1cccc(NC(=O)C2C3CCC(C3)C2C(=O)O)c1,302.13868,[M+H]+,20.0,val,CC(=O)c1cccc(NC(=O)C2C3CCC(C3)C2C(=O)O)c1 +468897,CC(=O)c1cccc(NC(=O)C2C3CCC(C3)C2C(=O)O)c1,302.13868,[M+H]+,60.0,val,CC(=O)c1cccc(NC(=O)C2C3CCC(C3)C2C(=O)O)c1 +468898,CC(=O)c1cccc(NC(=O)C2C3CCC(C3)C2C(=O)O)c1,302.13868,[M+H]+,15.0,val,CC(=O)c1cccc(NC(=O)C2C3CCC(C3)C2C(=O)O)c1 +468899,CC(=O)c1cccc(NC(=O)C2C3CCC(C3)C2C(=O)O)c1,302.13868,[M+H]+,20.0,val,CC(=O)c1cccc(NC(=O)C2C3CCC(C3)C2C(=O)O)c1 +468900,CCOC(=O)c1oc2ccccc2c1NC(=O)C1CCCC1,302.13868,[M+H]+,15.0,val,CCOC(=O)c1oc2ccccc2c1NC(=O)C1CCCC1 +468901,CCOC(=O)c1oc2ccccc2c1NC(=O)C1CCCC1,302.13868,[M+H]+,15.0,val,CCOC(=O)c1oc2ccccc2c1NC(=O)C1CCCC1 +468902,CCOC(=O)c1oc2ccccc2c1NC(=O)C1CCCC1,302.13868,[M+H]+,20.0,val,CCOC(=O)c1oc2ccccc2c1NC(=O)C1CCCC1 +468903,CCOC(=O)c1oc2ccccc2c1NC(=O)C1CCCC1,302.13868,[M+H]+,60.0,val,CCOC(=O)c1oc2ccccc2c1NC(=O)C1CCCC1 +468904,CCOC(=O)c1oc2ccccc2c1NC(=O)C1CCCC1,302.13868,[M+H]+,15.0,val,CCOC(=O)c1oc2ccccc2c1NC(=O)C1CCCC1 +468905,CCc1cccc(CC)c1NC(=O)COC(=O)c1ccco1,302.13868,[M+H]+,20.0,val,CCc1cccc(CC)c1NC(=O)COC(=O)c1ccco1 +468906,CCc1cccc(CC)c1NC(=O)COC(=O)c1ccco1,302.13868,[M+H]+,20.0,val,CCc1cccc(CC)c1NC(=O)COC(=O)c1ccco1 +468907,CCc1cccc(CC)c1NC(=O)COC(=O)c1ccco1,302.13868,[M+H]+,60.0,val,CCc1cccc(CC)c1NC(=O)COC(=O)c1ccco1 +468908,CCc1cccc(CC)c1NC(=O)COC(=O)c1ccco1,302.13868,[M+H]+,15.0,val,CCc1cccc(CC)c1NC(=O)COC(=O)c1ccco1 +468909,CCc1cccc(CC)c1NC(=O)COC(=O)c1ccco1,302.13868,[M+H]+,20.0,val,CCc1cccc(CC)c1NC(=O)COC(=O)c1ccco1 +468910,CCOc1coc(C(=O)NCCCc2ccccc2)cc1=O,302.13868,[M+H]+,20.0,val,CCOc1coc(C(=O)NCCCc2ccccc2)cc1=O +468911,CCOc1coc(C(=O)NCCCc2ccccc2)cc1=O,302.13868,[M+H]+,20.0,val,CCOc1coc(C(=O)NCCCc2ccccc2)cc1=O +468912,CCOc1coc(C(=O)NCCCc2ccccc2)cc1=O,302.13868,[M+H]+,60.0,val,CCOc1coc(C(=O)NCCCc2ccccc2)cc1=O +468913,CCOc1coc(C(=O)NCCCc2ccccc2)cc1=O,302.13868,[M+H]+,15.0,val,CCOc1coc(C(=O)NCCCc2ccccc2)cc1=O +468914,CCOc1coc(C(=O)NCCCc2ccccc2)cc1=O,302.13868,[M+H]+,20.0,val,CCOc1coc(C(=O)NCCCc2ccccc2)cc1=O +468915,CCOc1coc(C(=O)NCCCc2ccccc2)cc1=O,302.13868,[M+H]+,45.0,val,CCOc1coc(C(=O)NCCCc2ccccc2)cc1=O +468916,CCOc1coc(C(=O)NCCCc2ccccc2)cc1=O,302.13868,[M+H]+,20.0,val,CCOc1coc(C(=O)NCCCc2ccccc2)cc1=O +468917,CCOc1coc(C(=O)NCCCc2ccccc2)cc1=O,302.13868,[M+H]+,60.0,val,CCOc1coc(C(=O)NCCCc2ccccc2)cc1=O +468918,COC(=O)c1c(O)cc(C(C)(C)C)n(-c2ccccc2)c1=O,302.13868,[M+H]+,20.0,val,COC(=O)c1c(O)cc(C(C)(C)C)n(-c2ccccc2)c1=O +468919,COC(=O)c1c(O)cc(C(C)(C)C)n(-c2ccccc2)c1=O,302.13868,[M+H]+,20.0,val,COC(=O)c1c(O)cc(C(C)(C)C)n(-c2ccccc2)c1=O +468920,COC(=O)c1c(O)cc(C(C)(C)C)n(-c2ccccc2)c1=O,302.13868,[M+H]+,60.0,val,COC(=O)c1c(O)cc(C(C)(C)C)n(-c2ccccc2)c1=O +468921,COC(=O)c1c(O)cc(C(C)(C)C)n(-c2ccccc2)c1=O,302.13868,[M+H]+,30.0,val,COC(=O)c1c(O)cc(C(C)(C)C)n(-c2ccccc2)c1=O +468922,COC(=O)c1c(O)cc(C(C)(C)C)n(-c2ccccc2)c1=O,302.13868,[M+H]+,20.0,val,COC(=O)c1c(O)cc(C(C)(C)C)n(-c2ccccc2)c1=O +468923,COC(=O)c1c(O)cc(C(C)(C)C)n(-c2ccccc2)c1=O,302.13868,[M+H]+,30.0,val,COC(=O)c1c(O)cc(C(C)(C)C)n(-c2ccccc2)c1=O +468924,COC(=O)c1c(O)cc(C(C)(C)C)n(-c2ccccc2)c1=O,302.13868,[M+H]+,60.0,val,COC(=O)c1c(O)cc(C(C)(C)C)n(-c2ccccc2)c1=O +468925,COC(=O)c1c(O)cc(C(C)(C)C)n(-c2ccccc2)c1=O,302.13868,[M+H]+,20.0,val,COC(=O)c1c(O)cc(C(C)(C)C)n(-c2ccccc2)c1=O +468926,COc1cccc2cc(C(=O)NC3CCCCC3)c(=O)oc12,302.13868,[M+H]+,20.0,val,COc1cccc2cc(C(=O)NC3CCCCC3)c(=O)oc12 +468927,COc1cccc2cc(C(=O)NC3CCCCC3)c(=O)oc12,302.13868,[M+H]+,20.0,val,COc1cccc2cc(C(=O)NC3CCCCC3)c(=O)oc12 +468928,COc1cccc2cc(C(=O)NC3CCCCC3)c(=O)oc12,302.13868,[M+H]+,60.0,val,COc1cccc2cc(C(=O)NC3CCCCC3)c(=O)oc12 +468929,COc1cccc2cc(C(=O)NC3CCCCC3)c(=O)oc12,302.13868,[M+H]+,30.0,val,COc1cccc2cc(C(=O)NC3CCCCC3)c(=O)oc12 +468930,COc1cccc2cc(C(=O)NC3CCCCC3)c(=O)oc12,302.13868,[M+H]+,20.0,val,COc1cccc2cc(C(=O)NC3CCCCC3)c(=O)oc12 +468931,Cc1ccc(C(CNS(=O)(=O)c2ccccc2Br)OCCO)cc1,412.02237,[M-H]-,20.0,val,Cc1ccc(C(CNS(=O)(=O)c2ccccc2Br)OCCO)cc1 +468932,Cc1ccc(C(CNS(=O)(=O)c2ccccc2Br)OCCO)cc1,412.02237,[M-H]-,20.0,val,Cc1ccc(C(CNS(=O)(=O)c2ccccc2Br)OCCO)cc1 +468933,Cc1ccc(C(CNS(=O)(=O)c2ccccc2Br)OCCO)cc1,412.02237,[M-H]-,60.0,val,Cc1ccc(C(CNS(=O)(=O)c2ccccc2Br)OCCO)cc1 +468934,Cc1ccc(C(CNS(=O)(=O)c2ccccc2Br)OCCO)cc1,412.02237,[M-H]-,30.0,val,Cc1ccc(C(CNS(=O)(=O)c2ccccc2Br)OCCO)cc1 +468935,Cc1ccc(C(CNS(=O)(=O)c2ccccc2Br)OCCO)cc1,412.02237,[M-H]-,20.0,val,Cc1ccc(C(CNS(=O)(=O)c2ccccc2Br)OCCO)cc1 +468936,COC(=O)C(C)CNC(=O)C1CCCN1C(=O)c1cc(Cl)cc(Cl)c1,385.07274,[M-H]-,20.0,val,COC(=O)C(C)CNC(=O)C1CCCN1C(=O)c1cc(Cl)cc(Cl)c1 +468937,COC(=O)C(C)CNC(=O)C1CCCN1C(=O)c1cc(Cl)cc(Cl)c1,385.07274,[M-H]-,20.0,val,COC(=O)C(C)CNC(=O)C1CCCN1C(=O)c1cc(Cl)cc(Cl)c1 +468938,COC(=O)C(C)CNC(=O)C1CCCN1C(=O)c1cc(Cl)cc(Cl)c1,385.07274,[M-H]-,60.0,val,COC(=O)C(C)CNC(=O)C1CCCN1C(=O)c1cc(Cl)cc(Cl)c1 +468939,COC(=O)C(C)CNC(=O)C1CCCN1C(=O)c1cc(Cl)cc(Cl)c1,385.07274,[M-H]-,30.0,val,COC(=O)C(C)CNC(=O)C1CCCN1C(=O)c1cc(Cl)cc(Cl)c1 +468940,COC(=O)C(C)CNC(=O)C1CCCN1C(=O)c1cc(Cl)cc(Cl)c1,385.07274,[M-H]-,20.0,val,COC(=O)C(C)CNC(=O)C1CCCN1C(=O)c1cc(Cl)cc(Cl)c1 +468941,COC(=O)C(C)CNC(=O)C1CCCN1C(=O)c1cc(Cl)cc(Cl)c1,431.07821,[M+FA]-,20.0,val,COC(=O)C(C)CNC(=O)C1CCCN1C(=O)c1cc(Cl)cc(Cl)c1 +468942,COC(=O)C(C)CNC(=O)C1CCCN1C(=O)c1cc(Cl)cc(Cl)c1,431.07821,[M+FA]-,20.0,val,COC(=O)C(C)CNC(=O)C1CCCN1C(=O)c1cc(Cl)cc(Cl)c1 +468943,COC(=O)C(C)CNC(=O)C1CCCN1C(=O)c1cc(Cl)cc(Cl)c1,431.07821,[M+FA]-,60.0,val,COC(=O)C(C)CNC(=O)C1CCCN1C(=O)c1cc(Cl)cc(Cl)c1 +468944,COC(=O)C(C)CNC(=O)C1CCCN1C(=O)c1cc(Cl)cc(Cl)c1,431.07821,[M+FA]-,15.0,val,COC(=O)C(C)CNC(=O)C1CCCN1C(=O)c1cc(Cl)cc(Cl)c1 +468945,COC(=O)C(C)CNC(=O)C1CCCN1C(=O)c1cc(Cl)cc(Cl)c1,431.07821,[M+FA]-,20.0,val,COC(=O)C(C)CNC(=O)C1CCCN1C(=O)c1cc(Cl)cc(Cl)c1 +468946,COC(=O)C(C)CNC(=O)C1CCCN1C(=O)c1cc(Cl)cc(Cl)c1,387.08729,[M+H]+,20.0,val,COC(=O)C(C)CNC(=O)C1CCCN1C(=O)c1cc(Cl)cc(Cl)c1 +468947,COC(=O)C(C)CNC(=O)C1CCCN1C(=O)c1cc(Cl)cc(Cl)c1,387.08729,[M+H]+,20.0,val,COC(=O)C(C)CNC(=O)C1CCCN1C(=O)c1cc(Cl)cc(Cl)c1 +468948,COC(=O)C(C)CNC(=O)C1CCCN1C(=O)c1cc(Cl)cc(Cl)c1,387.08729,[M+H]+,60.0,val,COC(=O)C(C)CNC(=O)C1CCCN1C(=O)c1cc(Cl)cc(Cl)c1 +468949,COC(=O)C(C)CNC(=O)C1CCCN1C(=O)c1cc(Cl)cc(Cl)c1,387.08729,[M+H]+,15.0,val,COC(=O)C(C)CNC(=O)C1CCCN1C(=O)c1cc(Cl)cc(Cl)c1 +468950,COC(=O)C(C)CNC(=O)C1CCCN1C(=O)c1cc(Cl)cc(Cl)c1,387.08729,[M+H]+,20.0,val,COC(=O)C(C)CNC(=O)C1CCCN1C(=O)c1cc(Cl)cc(Cl)c1 +468951,COC(=O)C(C)CNC(=O)C1CCCN1C(=O)c1cc(Cl)cc(Cl)c1,409.06923,[M+Na]+,20.0,val,COC(=O)C(C)CNC(=O)C1CCCN1C(=O)c1cc(Cl)cc(Cl)c1 +468952,COC(=O)C(C)CNC(=O)C1CCCN1C(=O)c1cc(Cl)cc(Cl)c1,409.06923,[M+Na]+,20.0,val,COC(=O)C(C)CNC(=O)C1CCCN1C(=O)c1cc(Cl)cc(Cl)c1 +468953,COC(=O)C(C)CNC(=O)C1CCCN1C(=O)c1cc(Cl)cc(Cl)c1,409.06923,[M+Na]+,60.0,val,COC(=O)C(C)CNC(=O)C1CCCN1C(=O)c1cc(Cl)cc(Cl)c1 +468954,COC(=O)C(C)CNC(=O)C1CCCN1C(=O)c1cc(Cl)cc(Cl)c1,409.06923,[M+Na]+,20.0,val,COC(=O)C(C)CNC(=O)C1CCCN1C(=O)c1cc(Cl)cc(Cl)c1 +468955,COC(=O)C(C)CNC(=O)C1CCCN1C(=O)c1cc(Cl)cc(Cl)c1,409.06923,[M+Na]+,45.0,val,COC(=O)C(C)CNC(=O)C1CCCN1C(=O)c1cc(Cl)cc(Cl)c1 +468956,Cc1n[nH]c(C)c1CC(=O)NC1CC(c2cc(Cl)ccc2)C1,318.13677,[M+H]+,20.0,val,Cc1n[nH]c(C)c1CC(=O)NC1CC(c2cccc(Cl)c2)C1 +468957,Cc1n[nH]c(C)c1CC(=O)NC1CC(c2cc(Cl)ccc2)C1,318.13677,[M+H]+,20.0,val,Cc1n[nH]c(C)c1CC(=O)NC1CC(c2cccc(Cl)c2)C1 +468958,Cc1n[nH]c(C)c1CC(=O)NC1CC(c2cc(Cl)ccc2)C1,318.13677,[M+H]+,60.0,val,Cc1n[nH]c(C)c1CC(=O)NC1CC(c2cccc(Cl)c2)C1 +468959,Cc1n[nH]c(C)c1CC(=O)NC1CC(c2cc(Cl)ccc2)C1,318.13677,[M+H]+,20.0,val,Cc1n[nH]c(C)c1CC(=O)NC1CC(c2cccc(Cl)c2)C1 +468960,Cc1n[nH]c(C)c1CC(=O)NC1CC(c2cc(Cl)ccc2)C1,318.13677,[M+H]+,45.0,val,Cc1n[nH]c(C)c1CC(=O)NC1CC(c2cccc(Cl)c2)C1 +468961,Cc1n[nH]c(C)c1CC(=O)NC1CC(c2cc(Cl)ccc2)C1,318.13677,[M+H]+,60.0,val,Cc1n[nH]c(C)c1CC(=O)NC1CC(c2cccc(Cl)c2)C1 +468962,Cc1n[nH]c(C)c1CC(=O)NC1CC(c2cc(Cl)ccc2)C1,318.13677,[M+H]+,20.0,val,Cc1n[nH]c(C)c1CC(=O)NC1CC(c2cccc(Cl)c2)C1 +468963,Cc1n[nH]c(C)c1CC(=O)NC1CC(c2cc(Cl)ccc2)C1,318.13677,[M+H]+,45.0,val,Cc1n[nH]c(C)c1CC(=O)NC1CC(c2cccc(Cl)c2)C1 +468964,Clc1ccc(Cc2noc(CC3CC4CCC(C3)N4)n2)cc1,318.13677,[M+H]+,20.0,val,Clc1ccc(Cc2noc(CC3CC4CCC(C3)N4)n2)cc1 +468965,Clc1ccc(Cc2noc(CC3CC4CCC(C3)N4)n2)cc1,318.13677,[M+H]+,20.0,val,Clc1ccc(Cc2noc(CC3CC4CCC(C3)N4)n2)cc1 +468966,Clc1ccc(Cc2noc(CC3CC4CCC(C3)N4)n2)cc1,318.13677,[M+H]+,60.0,val,Clc1ccc(Cc2noc(CC3CC4CCC(C3)N4)n2)cc1 +468967,Clc1ccc(Cc2noc(CC3CC4CCC(C3)N4)n2)cc1,318.13677,[M+H]+,20.0,val,Clc1ccc(Cc2noc(CC3CC4CCC(C3)N4)n2)cc1 +468968,Clc1ccc(Cc2noc(CC3CC4CCC(C3)N4)n2)cc1,318.13677,[M+H]+,45.0,val,Clc1ccc(Cc2noc(CC3CC4CCC(C3)N4)n2)cc1 +468969,Clc1ccc(Cc2noc(CC3CC4CCC(C3)N4)n2)cc1,318.13677,[M+H]+,60.0,val,Clc1ccc(Cc2noc(CC3CC4CCC(C3)N4)n2)cc1 +468970,Clc1ccc(Cc2noc(CC3CC4CCC(C3)N4)n2)cc1,318.13677,[M+H]+,20.0,val,Clc1ccc(Cc2noc(CC3CC4CCC(C3)N4)n2)cc1 +468971,Clc1ccc(Cc2noc(CC3CC4CCC(C3)N4)n2)cc1,318.13677,[M+H]+,45.0,val,Clc1ccc(Cc2noc(CC3CC4CCC(C3)N4)n2)cc1 +468972,CN1CCN(C(=O)Cc2cccn2-c2cccc(Cl)c2)CC1,318.13677,[M+H]+,20.0,val,CN1CCN(C(=O)Cc2cccn2-c2cccc(Cl)c2)CC1 +468973,CN1CCN(C(=O)Cc2cccn2-c2cccc(Cl)c2)CC1,318.13677,[M+H]+,20.0,val,CN1CCN(C(=O)Cc2cccn2-c2cccc(Cl)c2)CC1 +468974,CN1CCN(C(=O)Cc2cccn2-c2cccc(Cl)c2)CC1,318.13677,[M+H]+,60.0,val,CN1CCN(C(=O)Cc2cccn2-c2cccc(Cl)c2)CC1 +468975,CN1CCN(C(=O)Cc2cccn2-c2cccc(Cl)c2)CC1,318.13677,[M+H]+,30.0,val,CN1CCN(C(=O)Cc2cccn2-c2cccc(Cl)c2)CC1 +468976,CN1CCN(C(=O)Cc2cccn2-c2cccc(Cl)c2)CC1,318.13677,[M+H]+,20.0,val,CN1CCN(C(=O)Cc2cccn2-c2cccc(Cl)c2)CC1 +468977,Clc1cnccc1OCC1CCN(Cc2ccccn2)CC1,318.13677,[M+H]+,20.0,val,Clc1cnccc1OCC1CCN(Cc2ccccn2)CC1 +468978,Clc1cnccc1OCC1CCN(Cc2ccccn2)CC1,318.13677,[M+H]+,20.0,val,Clc1cnccc1OCC1CCN(Cc2ccccn2)CC1 +468979,Clc1cnccc1OCC1CCN(Cc2ccccn2)CC1,318.13677,[M+H]+,60.0,val,Clc1cnccc1OCC1CCN(Cc2ccccn2)CC1 +468980,Clc1cnccc1OCC1CCN(Cc2ccccn2)CC1,318.13677,[M+H]+,15.0,val,Clc1cnccc1OCC1CCN(Cc2ccccn2)CC1 +468981,Clc1cnccc1OCC1CCN(Cc2ccccn2)CC1,318.13677,[M+H]+,20.0,val,Clc1cnccc1OCC1CCN(Cc2ccccn2)CC1 +468982,Cn1cncc1C1CCCN(C(=O)Cc2ccccc2Cl)C1,318.13677,[M+H]+,20.0,val,Cn1cncc1C1CCCN(C(=O)Cc2ccccc2Cl)C1 +468983,Cn1cncc1C1CCCN(C(=O)Cc2ccccc2Cl)C1,318.13677,[M+H]+,20.0,val,Cn1cncc1C1CCCN(C(=O)Cc2ccccc2Cl)C1 +468984,Cn1cncc1C1CCCN(C(=O)Cc2ccccc2Cl)C1,318.13677,[M+H]+,45.0,val,Cn1cncc1C1CCCN(C(=O)Cc2ccccc2Cl)C1 +468985,Cn1cncc1C1CCCN(C(=O)Cc2ccccc2Cl)C1,318.13677,[M+H]+,60.0,val,Cn1cncc1C1CCCN(C(=O)Cc2ccccc2Cl)C1 +468986,Cn1cncc1C1CCCN(C(=O)Cc2ccccc2Cl)C1,318.13677,[M+H]+,20.0,val,Cn1cncc1C1CCCN(C(=O)Cc2ccccc2Cl)C1 +468987,Cn1cncc1C1CCCN(C(=O)Cc2ccccc2Cl)C1,318.13677,[M+H]+,60.0,val,Cn1cncc1C1CCCN(C(=O)Cc2ccccc2Cl)C1 +468988,Cn1cncc1C1CCCN(C(=O)Cc2ccccc2Cl)C1,318.13677,[M+H]+,20.0,val,Cn1cncc1C1CCCN(C(=O)Cc2ccccc2Cl)C1 +468989,Clc1ccc2oc(N3CC(N4CC5CCCC5C4)C3)nc2c1,318.13677,[M+H]+,20.0,val,Clc1ccc2oc(N3CC(N4CC5CCCC5C4)C3)nc2c1 +468990,Clc1ccc2oc(N3CC(N4CC5CCCC5C4)C3)nc2c1,318.13677,[M+H]+,20.0,val,Clc1ccc2oc(N3CC(N4CC5CCCC5C4)C3)nc2c1 +468991,Clc1ccc2oc(N3CC(N4CC5CCCC5C4)C3)nc2c1,318.13677,[M+H]+,60.0,val,Clc1ccc2oc(N3CC(N4CC5CCCC5C4)C3)nc2c1 +468992,Clc1ccc2oc(N3CC(N4CC5CCCC5C4)C3)nc2c1,318.13677,[M+H]+,30.0,val,Clc1ccc2oc(N3CC(N4CC5CCCC5C4)C3)nc2c1 +468993,Clc1ccc2oc(N3CC(N4CC5CCCC5C4)C3)nc2c1,318.13677,[M+H]+,20.0,val,Clc1ccc2oc(N3CC(N4CC5CCCC5C4)C3)nc2c1 +468994,Clc1ccc2oc(N3CC(N4CC5CCCC5C4)C3)nc2c1,318.13677,[M+H]+,30.0,val,Clc1ccc2oc(N3CC(N4CC5CCCC5C4)C3)nc2c1 +468995,Clc1ccc2oc(N3CC(N4CC5CCCC5C4)C3)nc2c1,318.13677,[M+H]+,60.0,val,Clc1ccc2oc(N3CC(N4CC5CCCC5C4)C3)nc2c1 +468996,Clc1ccc2oc(N3CC(N4CC5CCCC5C4)C3)nc2c1,318.13677,[M+H]+,20.0,val,Clc1ccc2oc(N3CC(N4CC5CCCC5C4)C3)nc2c1 +468997,CS(=O)(=O)CC1CCN(C(=O)c2cn(-c3cc(Cl)ccc3)cn2)CC1,382.09867,[M+H]+,20.0,val,CS(=O)(=O)CC1CCN(C(=O)c2cn(-c3cccc(Cl)c3)cn2)CC1 +468998,CS(=O)(=O)CC1CCN(C(=O)c2cn(-c3cc(Cl)ccc3)cn2)CC1,382.09867,[M+H]+,20.0,val,CS(=O)(=O)CC1CCN(C(=O)c2cn(-c3cccc(Cl)c3)cn2)CC1 +468999,CS(=O)(=O)CC1CCN(C(=O)c2cn(-c3cc(Cl)ccc3)cn2)CC1,382.09867,[M+H]+,60.0,val,CS(=O)(=O)CC1CCN(C(=O)c2cn(-c3cccc(Cl)c3)cn2)CC1 +469000,CS(=O)(=O)CC1CCN(C(=O)c2cn(-c3cc(Cl)ccc3)cn2)CC1,382.09867,[M+H]+,20.0,val,CS(=O)(=O)CC1CCN(C(=O)c2cn(-c3cccc(Cl)c3)cn2)CC1 +469001,CS(=O)(=O)CC1CCN(C(=O)c2cn(-c3cc(Cl)ccc3)cn2)CC1,382.09867,[M+H]+,45.0,val,CS(=O)(=O)CC1CCN(C(=O)c2cn(-c3cccc(Cl)c3)cn2)CC1 +469002,CN1CCCn2cc(S(=O)(=O)NCCc3ccc(Cl)cc3)cc2C1=O,380.08411,[M-H]-,20.0,val,CN1CCCn2cc(S(=O)(=O)NCCc3ccc(Cl)cc3)cc2C1=O +469003,CN1CCCn2cc(S(=O)(=O)NCCc3ccc(Cl)cc3)cc2C1=O,380.08411,[M-H]-,20.0,val,CN1CCCn2cc(S(=O)(=O)NCCc3ccc(Cl)cc3)cc2C1=O +469004,CN1CCCn2cc(S(=O)(=O)NCCc3ccc(Cl)cc3)cc2C1=O,380.08411,[M-H]-,60.0,val,CN1CCCn2cc(S(=O)(=O)NCCc3ccc(Cl)cc3)cc2C1=O +469005,CN1CCCn2cc(S(=O)(=O)NCCc3ccc(Cl)cc3)cc2C1=O,380.08411,[M-H]-,30.0,val,CN1CCCn2cc(S(=O)(=O)NCCc3ccc(Cl)cc3)cc2C1=O +469006,CN1CCCn2cc(S(=O)(=O)NCCc3ccc(Cl)cc3)cc2C1=O,380.08411,[M-H]-,20.0,val,CN1CCCn2cc(S(=O)(=O)NCCc3ccc(Cl)cc3)cc2C1=O +469007,CN1CCCn2cc(S(=O)(=O)NCCc3ccc(Cl)cc3)cc2C1=O,426.08959,[M+FA]-,20.0,val,CN1CCCn2cc(S(=O)(=O)NCCc3ccc(Cl)cc3)cc2C1=O +469008,CN1CCCn2cc(S(=O)(=O)NCCc3ccc(Cl)cc3)cc2C1=O,426.08959,[M+FA]-,20.0,val,CN1CCCn2cc(S(=O)(=O)NCCc3ccc(Cl)cc3)cc2C1=O +469009,CN1CCCn2cc(S(=O)(=O)NCCc3ccc(Cl)cc3)cc2C1=O,426.08959,[M+FA]-,60.0,val,CN1CCCn2cc(S(=O)(=O)NCCc3ccc(Cl)cc3)cc2C1=O +469010,CN1CCCn2cc(S(=O)(=O)NCCc3ccc(Cl)cc3)cc2C1=O,426.08959,[M+FA]-,15.0,val,CN1CCCn2cc(S(=O)(=O)NCCc3ccc(Cl)cc3)cc2C1=O +469011,CN1CCCn2cc(S(=O)(=O)NCCc3ccc(Cl)cc3)cc2C1=O,426.08959,[M+FA]-,20.0,val,CN1CCCn2cc(S(=O)(=O)NCCc3ccc(Cl)cc3)cc2C1=O +469012,CN1CCCn2cc(S(=O)(=O)NCCc3ccc(Cl)cc3)cc2C1=O,382.09867,[M+H]+,20.0,val,CN1CCCn2cc(S(=O)(=O)NCCc3ccc(Cl)cc3)cc2C1=O +469013,CN1CCCn2cc(S(=O)(=O)NCCc3ccc(Cl)cc3)cc2C1=O,382.09867,[M+H]+,20.0,val,CN1CCCn2cc(S(=O)(=O)NCCc3ccc(Cl)cc3)cc2C1=O +469014,CN1CCCn2cc(S(=O)(=O)NCCc3ccc(Cl)cc3)cc2C1=O,382.09867,[M+H]+,45.0,val,CN1CCCn2cc(S(=O)(=O)NCCc3ccc(Cl)cc3)cc2C1=O +469015,CN1CCCn2cc(S(=O)(=O)NCCc3ccc(Cl)cc3)cc2C1=O,382.09867,[M+H]+,60.0,val,CN1CCCn2cc(S(=O)(=O)NCCc3ccc(Cl)cc3)cc2C1=O +469016,CN1CCCn2cc(S(=O)(=O)NCCc3ccc(Cl)cc3)cc2C1=O,382.09867,[M+H]+,20.0,val,CN1CCCn2cc(S(=O)(=O)NCCc3ccc(Cl)cc3)cc2C1=O +469017,O=C1COc2cc(S(=O)(=O)N3CCCC3C(=O)N3CCOCC3)c(Cl)cc2N1,428.06886,[M-H]-,20.0,val,O=C1COc2cc(S(=O)(=O)N3CCCC3C(=O)N3CCOCC3)c(Cl)cc2N1 +469018,O=C1COc2cc(S(=O)(=O)N3CCCC3C(=O)N3CCOCC3)c(Cl)cc2N1,428.06886,[M-H]-,20.0,val,O=C1COc2cc(S(=O)(=O)N3CCCC3C(=O)N3CCOCC3)c(Cl)cc2N1 +469019,O=C1COc2cc(S(=O)(=O)N3CCCC3C(=O)N3CCOCC3)c(Cl)cc2N1,428.06886,[M-H]-,60.0,val,O=C1COc2cc(S(=O)(=O)N3CCCC3C(=O)N3CCOCC3)c(Cl)cc2N1 +469020,O=C1COc2cc(S(=O)(=O)N3CCCC3C(=O)N3CCOCC3)c(Cl)cc2N1,428.06886,[M-H]-,20.0,val,O=C1COc2cc(S(=O)(=O)N3CCCC3C(=O)N3CCOCC3)c(Cl)cc2N1 +469021,O=C1COc2cc(S(=O)(=O)N3CCCC3C(=O)N3CCOCC3)c(Cl)cc2N1,428.06886,[M-H]-,45.0,val,O=C1COc2cc(S(=O)(=O)N3CCCC3C(=O)N3CCOCC3)c(Cl)cc2N1 +469022,O=C1COc2cc(S(=O)(=O)N3CCCC3C(=O)N3CCOCC3)c(Cl)cc2N1,430.08341,[M+H]+,20.0,val,O=C1COc2cc(S(=O)(=O)N3CCCC3C(=O)N3CCOCC3)c(Cl)cc2N1 +469023,O=C1COc2cc(S(=O)(=O)N3CCCC3C(=O)N3CCOCC3)c(Cl)cc2N1,430.08341,[M+H]+,20.0,val,O=C1COc2cc(S(=O)(=O)N3CCCC3C(=O)N3CCOCC3)c(Cl)cc2N1 +469024,O=C1COc2cc(S(=O)(=O)N3CCCC3C(=O)N3CCOCC3)c(Cl)cc2N1,430.08341,[M+H]+,60.0,val,O=C1COc2cc(S(=O)(=O)N3CCCC3C(=O)N3CCOCC3)c(Cl)cc2N1 +469025,O=C1COc2cc(S(=O)(=O)N3CCCC3C(=O)N3CCOCC3)c(Cl)cc2N1,430.08341,[M+H]+,30.0,val,O=C1COc2cc(S(=O)(=O)N3CCCC3C(=O)N3CCOCC3)c(Cl)cc2N1 +469026,O=C1COc2cc(S(=O)(=O)N3CCCC3C(=O)N3CCOCC3)c(Cl)cc2N1,430.08341,[M+H]+,20.0,val,O=C1COc2cc(S(=O)(=O)N3CCCC3C(=O)N3CCOCC3)c(Cl)cc2N1 +469027,CCC1CN2C=NC(N3CCN(C(=O)c4ccc(Cl)s4)CC3)=CC2=N1,378.11498,[M+H]+,20.0,val,CCC1CN2C=NC(N3CCN(C(=O)c4ccc(Cl)s4)CC3)=CC2=N1 +469028,CCC1CN2C=NC(N3CCN(C(=O)c4ccc(Cl)s4)CC3)=CC2=N1,378.11498,[M+H]+,20.0,val,CCC1CN2C=NC(N3CCN(C(=O)c4ccc(Cl)s4)CC3)=CC2=N1 +469029,CCC1CN2C=NC(N3CCN(C(=O)c4ccc(Cl)s4)CC3)=CC2=N1,378.11498,[M+H]+,60.0,val,CCC1CN2C=NC(N3CCN(C(=O)c4ccc(Cl)s4)CC3)=CC2=N1 +469030,CCC1CN2C=NC(N3CCN(C(=O)c4ccc(Cl)s4)CC3)=CC2=N1,378.11498,[M+H]+,15.0,val,CCC1CN2C=NC(N3CCN(C(=O)c4ccc(Cl)s4)CC3)=CC2=N1 +469031,CCC1CN2C=NC(N3CCN(C(=O)c4ccc(Cl)s4)CC3)=CC2=N1,378.11498,[M+H]+,20.0,val,CCC1CN2C=NC(N3CCN(C(=O)c4ccc(Cl)s4)CC3)=CC2=N1 +469032,CCC1CN2C=NC(N3CCN(C(=O)c4ccc(Cl)s4)CC3)=CC2=N1,378.11498,[M+H]+,60.0,val,CCC1CN2C=NC(N3CCN(C(=O)c4ccc(Cl)s4)CC3)=CC2=N1 +469033,CCC1CN2C=NC(N3CCN(C(=O)c4ccc(Cl)s4)CC3)=CC2=N1,378.11498,[M+H]+,20.0,val,CCC1CN2C=NC(N3CCN(C(=O)c4ccc(Cl)s4)CC3)=CC2=N1 +469034,CCCCNc1c(Oc2ccccc2)c(S(N)(=O)=O)cc(C(=O)O)c1,363.10202,[M-H]-,20.0,val,CCCCNc1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1ccccc1 +469035,CCCCNc1c(Oc2ccccc2)c(S(N)(=O)=O)cc(C(=O)O)c1,363.10202,[M-H]-,20.0,val,CCCCNc1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1ccccc1 +469036,CCCCNc1c(Oc2ccccc2)c(S(N)(=O)=O)cc(C(=O)O)c1,363.10202,[M-H]-,60.0,val,CCCCNc1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1ccccc1 +469037,CCCCNc1c(Oc2ccccc2)c(S(N)(=O)=O)cc(C(=O)O)c1,363.10202,[M-H]-,30.0,val,CCCCNc1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1ccccc1 +469038,CCCCNc1c(Oc2ccccc2)c(S(N)(=O)=O)cc(C(=O)O)c1,363.10202,[M-H]-,20.0,val,CCCCNc1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1ccccc1 +469039,CCCCNc1c(Oc2ccccc2)c(S(N)(=O)=O)cc(C(=O)O)c1,365.11657,[M+H]+,20.0,val,CCCCNc1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1ccccc1 +469040,CCCCNc1c(Oc2ccccc2)c(S(N)(=O)=O)cc(C(=O)O)c1,365.11657,[M+H]+,20.0,val,CCCCNc1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1ccccc1 +469041,CCCCNc1c(Oc2ccccc2)c(S(N)(=O)=O)cc(C(=O)O)c1,365.11657,[M+H]+,60.0,val,CCCCNc1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1ccccc1 +469042,CCCCNc1c(Oc2ccccc2)c(S(N)(=O)=O)cc(C(=O)O)c1,365.11657,[M+H]+,30.0,val,CCCCNc1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1ccccc1 +469043,CCCCNc1c(Oc2ccccc2)c(S(N)(=O)=O)cc(C(=O)O)c1,365.11657,[M+H]+,20.0,val,CCCCNc1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1ccccc1 +469044,CCCCNc1c(Oc2ccccc2)c(S(N)(=O)=O)cc(C(=O)O)c1,365.11657,[M+H]+,20.0,val,CCCCNc1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1ccccc1 +469045,CCCCNc1c(Oc2ccccc2)c(S(N)(=O)=O)cc(C(=O)O)c1,365.11657,[M+H]+,20.0,val,CCCCNc1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1ccccc1 +469046,CCCCNc1c(Oc2ccccc2)c(S(N)(=O)=O)cc(C(=O)O)c1,365.11657,[M+H]+,60.0,val,CCCCNc1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1ccccc1 +469047,CCCCNc1c(Oc2ccccc2)c(S(N)(=O)=O)cc(C(=O)O)c1,365.11657,[M+H]+,30.0,val,CCCCNc1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1ccccc1 +469048,CCCCNc1c(Oc2ccccc2)c(S(N)(=O)=O)cc(C(=O)O)c1,365.11657,[M+H]+,20.0,val,CCCCNc1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1ccccc1 +469049,CCCCNc1c(Oc2ccccc2)c(S(N)(=O)=O)cc(C(=O)O)c1,365.11657,[M+H]+,60.0,val,CCCCNc1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1ccccc1 +469050,CCCCNc1c(Oc2ccccc2)c(S(N)(=O)=O)cc(C(=O)O)c1,365.11657,[M+H]+,30.0,val,CCCCNc1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1ccccc1 +469051,CCCCNc1c(Oc2ccccc2)c(S(N)(=O)=O)cc(C(=O)O)c1,365.11657,[M+H]+,20.0,val,CCCCNc1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1ccccc1 +469052,CCCCNc1c(Oc2ccccc2)c(S(N)(=O)=O)cc(C(=O)O)c1,365.11657,[M+H]+,20.0,val,CCCCNc1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1ccccc1 +469053,CCCCNc1c(Oc2ccccc2)c(S(N)(=O)=O)cc(C(=O)O)c1,365.11657,[M+H]+,20.0,val,CCCCNc1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1ccccc1 +469054,CCCCNc1c(Oc2ccccc2)c(S(N)(=O)=O)cc(C(=O)O)c1,365.11657,[M+H]+,60.0,val,CCCCNc1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1ccccc1 +469055,CCCCNc1c(Oc2ccccc2)c(S(N)(=O)=O)cc(C(=O)O)c1,365.11657,[M+H]+,30.0,val,CCCCNc1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1ccccc1 +469056,CCCCNc1c(Oc2ccccc2)c(S(N)(=O)=O)cc(C(=O)O)c1,365.11657,[M+H]+,20.0,val,CCCCNc1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1ccccc1 +469057,CCCCNc1c(Oc2ccccc2)c(S(N)(=O)=O)cc(C(=O)O)c1,365.11657,[M+H]+,60.0,val,CCCCNc1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1ccccc1 +469058,CCCCNc1c(Oc2ccccc2)c(S(N)(=O)=O)cc(C(=O)O)c1,365.11657,[M+H]+,30.0,val,CCCCNc1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1ccccc1 +469059,CCCCNc1c(Oc2ccccc2)c(S(N)(=O)=O)cc(C(=O)O)c1,365.11657,[M+H]+,20.0,val,CCCCNc1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1ccccc1 +469060,CCCCNc1c(Oc2ccccc2)c(S(N)(=O)=O)cc(C(=O)O)c1,363.10202,[M-H]-,20.0,val,CCCCNc1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1ccccc1 +469061,CCCCNc1c(Oc2ccccc2)c(S(N)(=O)=O)cc(C(=O)O)c1,363.10202,[M-H]-,20.0,val,CCCCNc1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1ccccc1 +469062,CCCCNc1c(Oc2ccccc2)c(S(N)(=O)=O)cc(C(=O)O)c1,363.10202,[M-H]-,60.0,val,CCCCNc1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1ccccc1 +469063,CCCCNc1c(Oc2ccccc2)c(S(N)(=O)=O)cc(C(=O)O)c1,363.10202,[M-H]-,30.0,val,CCCCNc1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1ccccc1 +469064,CCCCNc1c(Oc2ccccc2)c(S(N)(=O)=O)cc(C(=O)O)c1,363.10202,[M-H]-,20.0,val,CCCCNc1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1ccccc1 +469065,CCCCNc1c(Oc2ccccc2)c(S(N)(=O)=O)cc(C(=O)O)c1,363.10202,[M-H]-,60.0,val,CCCCNc1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1ccccc1 +469066,CCCCNc1c(Oc2ccccc2)c(S(N)(=O)=O)cc(C(=O)O)c1,363.10202,[M-H]-,30.0,val,CCCCNc1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1ccccc1 +469067,CCCCNc1c(Oc2ccccc2)c(S(N)(=O)=O)cc(C(=O)O)c1,363.10202,[M-H]-,20.0,val,CCCCNc1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1ccccc1 +469068,CCCCNc1c(Oc2ccccc2)c(S(N)(=O)=O)cc(C(=O)O)c1,365.11657,[M+H]+,20.0,val,CCCCNc1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1ccccc1 +469069,CCCCNc1c(Oc2ccccc2)c(S(N)(=O)=O)cc(C(=O)O)c1,365.11657,[M+H]+,20.0,val,CCCCNc1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1ccccc1 +469070,CCCCNc1c(Oc2ccccc2)c(S(N)(=O)=O)cc(C(=O)O)c1,365.11657,[M+H]+,60.0,val,CCCCNc1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1ccccc1 +469071,CCCCNc1c(Oc2ccccc2)c(S(N)(=O)=O)cc(C(=O)O)c1,365.11657,[M+H]+,30.0,val,CCCCNc1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1ccccc1 +469072,CCCCNc1c(Oc2ccccc2)c(S(N)(=O)=O)cc(C(=O)O)c1,365.11657,[M+H]+,20.0,val,CCCCNc1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1ccccc1 +469073,O=C(CC1CCS(=O)(=O)C1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,363.10202,[M-H]-,20.0,val,O=C(CC1CCS(=O)(=O)C1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O +469074,O=C(CC1CCS(=O)(=O)C1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,363.10202,[M-H]-,20.0,val,O=C(CC1CCS(=O)(=O)C1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O +469075,O=C(CC1CCS(=O)(=O)C1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,363.10202,[M-H]-,60.0,val,O=C(CC1CCS(=O)(=O)C1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O +469076,O=C(CC1CCS(=O)(=O)C1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,363.10202,[M-H]-,30.0,val,O=C(CC1CCS(=O)(=O)C1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O +469077,O=C(CC1CCS(=O)(=O)C1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,363.10202,[M-H]-,20.0,val,O=C(CC1CCS(=O)(=O)C1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O +469078,O=C(CC1CCS(=O)(=O)C1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,363.10202,[M-H]-,60.0,val,O=C(CC1CCS(=O)(=O)C1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O +469079,O=C(CC1CCS(=O)(=O)C1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,363.10202,[M-H]-,30.0,val,O=C(CC1CCS(=O)(=O)C1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O +469080,O=C(CC1CCS(=O)(=O)C1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,363.10202,[M-H]-,20.0,val,O=C(CC1CCS(=O)(=O)C1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O +469081,O=C(CC1CCS(=O)(=O)C1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,365.11657,[M+H]+,20.0,val,O=C(CC1CCS(=O)(=O)C1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O +469082,O=C(CC1CCS(=O)(=O)C1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,365.11657,[M+H]+,20.0,val,O=C(CC1CCS(=O)(=O)C1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O +469083,O=C(CC1CCS(=O)(=O)C1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,365.11657,[M+H]+,60.0,val,O=C(CC1CCS(=O)(=O)C1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O +469084,O=C(CC1CCS(=O)(=O)C1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,365.11657,[M+H]+,15.0,val,O=C(CC1CCS(=O)(=O)C1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O +469085,O=C(CC1CCS(=O)(=O)C1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,365.11657,[M+H]+,20.0,val,O=C(CC1CCS(=O)(=O)C1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O +469086,CCc1cc2c(C(=O)N3CCSCC3)cc(C)nc2cc1,301.13691,[M+H]+,20.0,val,CCc1ccc2nc(C)cc(C(=O)N3CCSCC3)c2c1 +469087,CCc1cc2c(C(=O)N3CCSCC3)cc(C)nc2cc1,301.13691,[M+H]+,20.0,val,CCc1ccc2nc(C)cc(C(=O)N3CCSCC3)c2c1 +469088,CCc1cc2c(C(=O)N3CCSCC3)cc(C)nc2cc1,301.13691,[M+H]+,60.0,val,CCc1ccc2nc(C)cc(C(=O)N3CCSCC3)c2c1 +469089,CCc1cc2c(C(=O)N3CCSCC3)cc(C)nc2cc1,301.13691,[M+H]+,20.0,val,CCc1ccc2nc(C)cc(C(=O)N3CCSCC3)c2c1 +469090,CCc1cc2c(C(=O)N3CCSCC3)cc(C)nc2cc1,301.13691,[M+H]+,45.0,val,CCc1ccc2nc(C)cc(C(=O)N3CCSCC3)c2c1 +469091,CCc1cc2c(C(=O)N3CCSCC3)cc(C)nc2cc1,301.13691,[M+H]+,60.0,val,CCc1ccc2nc(C)cc(C(=O)N3CCSCC3)c2c1 +469092,CCc1cc2c(C(=O)N3CCSCC3)cc(C)nc2cc1,301.13691,[M+H]+,20.0,val,CCc1ccc2nc(C)cc(C(=O)N3CCSCC3)c2c1 +469093,O=C(NCC1(c2cccs2)CCCC1)Nc1ccccc1,299.12236,[M-H]-,20.0,val,O=C(NCC1(c2cccs2)CCCC1)Nc1ccccc1 +469094,O=C(NCC1(c2cccs2)CCCC1)Nc1ccccc1,299.12236,[M-H]-,20.0,val,O=C(NCC1(c2cccs2)CCCC1)Nc1ccccc1 +469095,O=C(NCC1(c2cccs2)CCCC1)Nc1ccccc1,299.12236,[M-H]-,15.0,val,O=C(NCC1(c2cccs2)CCCC1)Nc1ccccc1 +469096,O=C(NCC1(c2cccs2)CCCC1)Nc1ccccc1,299.12236,[M-H]-,20.0,val,O=C(NCC1(c2cccs2)CCCC1)Nc1ccccc1 +469097,O=C(NCC1(c2cccs2)CCCC1)Nc1ccccc1,345.12784,[M+FA]-,20.0,val,O=C(NCC1(c2cccs2)CCCC1)Nc1ccccc1 +469098,O=C(NCC1(c2cccs2)CCCC1)Nc1ccccc1,345.12784,[M+FA]-,20.0,val,O=C(NCC1(c2cccs2)CCCC1)Nc1ccccc1 +469099,O=C(NCC1(c2cccs2)CCCC1)Nc1ccccc1,345.12784,[M+FA]-,60.0,val,O=C(NCC1(c2cccs2)CCCC1)Nc1ccccc1 +469100,O=C(NCC1(c2cccs2)CCCC1)Nc1ccccc1,345.12784,[M+FA]-,15.0,val,O=C(NCC1(c2cccs2)CCCC1)Nc1ccccc1 +469101,O=C(NCC1(c2cccs2)CCCC1)Nc1ccccc1,345.12784,[M+FA]-,20.0,val,O=C(NCC1(c2cccs2)CCCC1)Nc1ccccc1 +469102,O=C(NCC1(c2cccs2)CCCC1)Nc1ccccc1,345.12784,[M+FA]-,15.0,val,O=C(NCC1(c2cccs2)CCCC1)Nc1ccccc1 +469103,O=C(NCC1(c2cccs2)CCCC1)Nc1ccccc1,345.12784,[M+FA]-,20.0,val,O=C(NCC1(c2cccs2)CCCC1)Nc1ccccc1 +469104,O=C(NCC1(c2cccs2)CCCC1)Nc1ccccc1,345.12784,[M+FA]-,60.0,val,O=C(NCC1(c2cccs2)CCCC1)Nc1ccccc1 +469105,Cc1nc(-c2cccc(NC(=O)C3CCCCC3)c2)cs1,299.12236,[M-H]-,20.0,val,Cc1nc(-c2cccc(NC(=O)C3CCCCC3)c2)cs1 +469106,Cc1nc(-c2cccc(NC(=O)C3CCCCC3)c2)cs1,299.12236,[M-H]-,20.0,val,Cc1nc(-c2cccc(NC(=O)C3CCCCC3)c2)cs1 +469107,Cc1nc(-c2cccc(NC(=O)C3CCCCC3)c2)cs1,299.12236,[M-H]-,60.0,val,Cc1nc(-c2cccc(NC(=O)C3CCCCC3)c2)cs1 +469108,Cc1nc(-c2cccc(NC(=O)C3CCCCC3)c2)cs1,299.12236,[M-H]-,20.0,val,Cc1nc(-c2cccc(NC(=O)C3CCCCC3)c2)cs1 +469109,Cc1nc(-c2cccc(NC(=O)C3CCCCC3)c2)cs1,299.12236,[M-H]-,60.0,val,Cc1nc(-c2cccc(NC(=O)C3CCCCC3)c2)cs1 +469110,Cc1nc(-c2cccc(NC(=O)C3CCCCC3)c2)cs1,345.12784,[M+FA]-,20.0,val,Cc1nc(-c2cccc(NC(=O)C3CCCCC3)c2)cs1 +469111,Cc1nc(-c2cccc(NC(=O)C3CCCCC3)c2)cs1,345.12784,[M+FA]-,20.0,val,Cc1nc(-c2cccc(NC(=O)C3CCCCC3)c2)cs1 +469112,Cc1nc(-c2cccc(NC(=O)C3CCCCC3)c2)cs1,345.12784,[M+FA]-,60.0,val,Cc1nc(-c2cccc(NC(=O)C3CCCCC3)c2)cs1 +469113,Cc1nc(-c2cccc(NC(=O)C3CCCCC3)c2)cs1,345.12784,[M+FA]-,15.0,val,Cc1nc(-c2cccc(NC(=O)C3CCCCC3)c2)cs1 +469114,Cc1nc(-c2cccc(NC(=O)C3CCCCC3)c2)cs1,345.12784,[M+FA]-,20.0,val,Cc1nc(-c2cccc(NC(=O)C3CCCCC3)c2)cs1 +469115,COc1ccccc1CNC(=S)NCCc1ccccc1,299.12236,[M-H]-,20.0,val,COc1ccccc1CNC(=S)NCCc1ccccc1 +469116,COc1ccccc1CNC(=S)NCCc1ccccc1,299.12236,[M-H]-,20.0,val,COc1ccccc1CNC(=S)NCCc1ccccc1 +469117,COc1ccccc1CNC(=S)NCCc1ccccc1,299.12236,[M-H]-,60.0,val,COc1ccccc1CNC(=S)NCCc1ccccc1 +469118,COc1ccccc1CNC(=S)NCCc1ccccc1,299.12236,[M-H]-,15.0,val,COc1ccccc1CNC(=S)NCCc1ccccc1 +469119,COc1ccccc1CNC(=S)NCCc1ccccc1,299.12236,[M-H]-,20.0,val,COc1ccccc1CNC(=S)NCCc1ccccc1 +469120,COc1ccccc1CNC(=S)NCCc1ccccc1,345.12784,[M+FA]-,20.0,val,COc1ccccc1CNC(=S)NCCc1ccccc1 +469121,COc1ccccc1CNC(=S)NCCc1ccccc1,345.12784,[M+FA]-,20.0,val,COc1ccccc1CNC(=S)NCCc1ccccc1 +469122,COc1ccccc1CNC(=S)NCCc1ccccc1,345.12784,[M+FA]-,60.0,val,COc1ccccc1CNC(=S)NCCc1ccccc1 +469123,COc1ccccc1CNC(=S)NCCc1ccccc1,345.12784,[M+FA]-,15.0,val,COc1ccccc1CNC(=S)NCCc1ccccc1 +469124,COc1ccccc1CNC(=S)NCCc1ccccc1,345.12784,[M+FA]-,20.0,val,COc1ccccc1CNC(=S)NCCc1ccccc1 +469125,O=C(NCC1(c2cccs2)CCCC1)Nc1ccccc1,301.13691,[M+H]+,20.0,val,O=C(NCC1(c2cccs2)CCCC1)Nc1ccccc1 +469126,O=C(NCC1(c2cccs2)CCCC1)Nc1ccccc1,301.13691,[M+H]+,20.0,val,O=C(NCC1(c2cccs2)CCCC1)Nc1ccccc1 +469127,O=C(NCC1(c2cccs2)CCCC1)Nc1ccccc1,301.13691,[M+H]+,60.0,val,O=C(NCC1(c2cccs2)CCCC1)Nc1ccccc1 +469128,O=C(NCC1(c2cccs2)CCCC1)Nc1ccccc1,301.13691,[M+H]+,30.0,val,O=C(NCC1(c2cccs2)CCCC1)Nc1ccccc1 +469129,O=C(NCC1(c2cccs2)CCCC1)Nc1ccccc1,301.13691,[M+H]+,20.0,val,O=C(NCC1(c2cccs2)CCCC1)Nc1ccccc1 +469130,O=C(NCC1(c2cccs2)CCCC1)Nc1ccccc1,301.13691,[M+H]+,20.0,val,O=C(NCC1(c2cccs2)CCCC1)Nc1ccccc1 +469131,O=C(NCC1(c2cccs2)CCCC1)Nc1ccccc1,301.13691,[M+H]+,30.0,val,O=C(NCC1(c2cccs2)CCCC1)Nc1ccccc1 +469132,O=C(NCC1(c2cccs2)CCCC1)Nc1ccccc1,301.13691,[M+H]+,60.0,val,O=C(NCC1(c2cccs2)CCCC1)Nc1ccccc1 +469133,COc1ccccc1CNC(=S)NCCc1ccccc1,301.13691,[M+H]+,20.0,val,COc1ccccc1CNC(=S)NCCc1ccccc1 +469134,COc1ccccc1CNC(=S)NCCc1ccccc1,301.13691,[M+H]+,20.0,val,COc1ccccc1CNC(=S)NCCc1ccccc1 +469135,COc1ccccc1CNC(=S)NCCc1ccccc1,301.13691,[M+H]+,60.0,val,COc1ccccc1CNC(=S)NCCc1ccccc1 +469136,COc1ccccc1CNC(=S)NCCc1ccccc1,301.13691,[M+H]+,30.0,val,COc1ccccc1CNC(=S)NCCc1ccccc1 +469137,COc1ccccc1CNC(=S)NCCc1ccccc1,301.13691,[M+H]+,20.0,val,COc1ccccc1CNC(=S)NCCc1ccccc1 +469138,COc1ccccc1CNC(=S)NCCc1ccccc1,301.13691,[M+H]+,60.0,val,COc1ccccc1CNC(=S)NCCc1ccccc1 +469139,COc1ccccc1CNC(=S)NCCc1ccccc1,301.13691,[M+H]+,30.0,val,COc1ccccc1CNC(=S)NCCc1ccccc1 +469140,COc1ccccc1CNC(=S)NCCc1ccccc1,301.13691,[M+H]+,20.0,val,COc1ccccc1CNC(=S)NCCc1ccccc1 +469141,CCSc1nc(=O)n(CCc2ccccc2)c2c1CCC2,301.13691,[M+H]+,20.0,val,CCSc1nc(=O)n(CCc2ccccc2)c2c1CCC2 +469142,CCSc1nc(=O)n(CCc2ccccc2)c2c1CCC2,301.13691,[M+H]+,20.0,val,CCSc1nc(=O)n(CCc2ccccc2)c2c1CCC2 +469143,CCSc1nc(=O)n(CCc2ccccc2)c2c1CCC2,301.13691,[M+H]+,45.0,val,CCSc1nc(=O)n(CCc2ccccc2)c2c1CCC2 +469144,CCSc1nc(=O)n(CCc2ccccc2)c2c1CCC2,301.13691,[M+H]+,60.0,val,CCSc1nc(=O)n(CCc2ccccc2)c2c1CCC2 +469145,CCSc1nc(=O)n(CCc2ccccc2)c2c1CCC2,301.13691,[M+H]+,20.0,val,CCSc1nc(=O)n(CCc2ccccc2)c2c1CCC2 +469146,CCSc1nc(=O)n(CCc2ccccc2)c2c1CCC2,301.13691,[M+H]+,45.0,val,CCSc1nc(=O)n(CCc2ccccc2)c2c1CCC2 +469147,CCSc1nc(=O)n(CCc2ccccc2)c2c1CCC2,301.13691,[M+H]+,60.0,val,CCSc1nc(=O)n(CCc2ccccc2)c2c1CCC2 +469148,CCSc1nc(=O)n(CCc2ccccc2)c2c1CCC2,301.13691,[M+H]+,20.0,val,CCSc1nc(=O)n(CCc2ccccc2)c2c1CCC2 +469149,O=C(NC1CCCCCC1)c1ccc(-c2ccsc2)nc1,301.13691,[M+H]+,20.0,val,O=C(NC1CCCCCC1)c1ccc(-c2ccsc2)nc1 +469150,O=C(NC1CCCCCC1)c1ccc(-c2ccsc2)nc1,301.13691,[M+H]+,20.0,val,O=C(NC1CCCCCC1)c1ccc(-c2ccsc2)nc1 +469151,O=C(NC1CCCCCC1)c1ccc(-c2ccsc2)nc1,301.13691,[M+H]+,60.0,val,O=C(NC1CCCCCC1)c1ccc(-c2ccsc2)nc1 +469152,O=C(NC1CCCCCC1)c1ccc(-c2ccsc2)nc1,301.13691,[M+H]+,20.0,val,O=C(NC1CCCCCC1)c1ccc(-c2ccsc2)nc1 +469153,O=C(NC1CCCCCC1)c1ccc(-c2ccsc2)nc1,301.13691,[M+H]+,60.0,val,O=C(NC1CCCCCC1)c1ccc(-c2ccsc2)nc1 +469154,O=C(NC1CCCCCC1)c1ccc(-c2ccsc2)nc1,301.13691,[M+H]+,20.0,val,O=C(NC1CCCCCC1)c1ccc(-c2ccsc2)nc1 +469155,Cc1nc(-c2ccc(C(=O)NC3CCCCC3)cc2)cs1,301.13691,[M+H]+,20.0,val,Cc1nc(-c2ccc(C(=O)NC3CCCCC3)cc2)cs1 +469156,Cc1nc(-c2ccc(C(=O)NC3CCCCC3)cc2)cs1,301.13691,[M+H]+,20.0,val,Cc1nc(-c2ccc(C(=O)NC3CCCCC3)cc2)cs1 +469157,Cc1nc(-c2ccc(C(=O)NC3CCCCC3)cc2)cs1,301.13691,[M+H]+,45.0,val,Cc1nc(-c2ccc(C(=O)NC3CCCCC3)cc2)cs1 +469158,Cc1nc(-c2ccc(C(=O)NC3CCCCC3)cc2)cs1,301.13691,[M+H]+,60.0,val,Cc1nc(-c2ccc(C(=O)NC3CCCCC3)cc2)cs1 +469159,Cc1nc(-c2ccc(C(=O)NC3CCCCC3)cc2)cs1,301.13691,[M+H]+,20.0,val,Cc1nc(-c2ccc(C(=O)NC3CCCCC3)cc2)cs1 +469160,CN1CCCc2cc(CCNC(=O)c3cccs3)ccc21,301.13691,[M+H]+,20.0,val,CN1CCCc2cc(CCNC(=O)c3cccs3)ccc21 +469161,CN1CCCc2cc(CCNC(=O)c3cccs3)ccc21,301.13691,[M+H]+,20.0,val,CN1CCCc2cc(CCNC(=O)c3cccs3)ccc21 +469162,CN1CCCc2cc(CCNC(=O)c3cccs3)ccc21,301.13691,[M+H]+,60.0,val,CN1CCCc2cc(CCNC(=O)c3cccs3)ccc21 +469163,CN1CCCc2cc(CCNC(=O)c3cccs3)ccc21,301.13691,[M+H]+,30.0,val,CN1CCCc2cc(CCNC(=O)c3cccs3)ccc21 +469164,CN1CCCc2cc(CCNC(=O)c3cccs3)ccc21,301.13691,[M+H]+,20.0,val,CN1CCCc2cc(CCNC(=O)c3cccs3)ccc21 +469165,CN1CCCc2cc(CCNC(=O)c3cccs3)ccc21,301.13691,[M+H]+,60.0,val,CN1CCCc2cc(CCNC(=O)c3cccs3)ccc21 +469166,CN1CCCc2cc(CCNC(=O)c3cccs3)ccc21,301.13691,[M+H]+,30.0,val,CN1CCCc2cc(CCNC(=O)c3cccs3)ccc21 +469167,CN1CCCc2cc(CCNC(=O)c3cccs3)ccc21,301.13691,[M+H]+,20.0,val,CN1CCCc2cc(CCNC(=O)c3cccs3)ccc21 +469168,Cc1nc(-c2cccc(NC(=O)C3CCCCC3)c2)cs1,301.13691,[M+H]+,20.0,val,Cc1nc(-c2cccc(NC(=O)C3CCCCC3)c2)cs1 +469169,Cc1nc(-c2cccc(NC(=O)C3CCCCC3)c2)cs1,301.13691,[M+H]+,20.0,val,Cc1nc(-c2cccc(NC(=O)C3CCCCC3)c2)cs1 +469170,Cc1nc(-c2cccc(NC(=O)C3CCCCC3)c2)cs1,301.13691,[M+H]+,45.0,val,Cc1nc(-c2cccc(NC(=O)C3CCCCC3)c2)cs1 +469171,Cc1nc(-c2cccc(NC(=O)C3CCCCC3)c2)cs1,301.13691,[M+H]+,60.0,val,Cc1nc(-c2cccc(NC(=O)C3CCCCC3)c2)cs1 +469172,Cc1nc(-c2cccc(NC(=O)C3CCCCC3)c2)cs1,301.13691,[M+H]+,20.0,val,Cc1nc(-c2cccc(NC(=O)C3CCCCC3)c2)cs1 +469173,Cc1nc(-c2cccc(NC(=O)C3CCCCC3)c2)cs1,301.13691,[M+H]+,20.0,val,Cc1nc(-c2cccc(NC(=O)C3CCCCC3)c2)cs1 +469174,Cc1nc(-c2cccc(NC(=O)C3CCCCC3)c2)cs1,301.13691,[M+H]+,45.0,val,Cc1nc(-c2cccc(NC(=O)C3CCCCC3)c2)cs1 +469175,Cc1nc(-c2cccc(NC(=O)C3CCCCC3)c2)cs1,301.13691,[M+H]+,60.0,val,Cc1nc(-c2cccc(NC(=O)C3CCCCC3)c2)cs1 +469176,CC(C)(C)c1ccc(SCC(=O)Nc2ccccn2)cc1,301.13691,[M+H]+,20.0,val,CC(C)(C)c1ccc(SCC(=O)Nc2ccccn2)cc1 +469177,CC(C)(C)c1ccc(SCC(=O)Nc2ccccn2)cc1,301.13691,[M+H]+,20.0,val,CC(C)(C)c1ccc(SCC(=O)Nc2ccccn2)cc1 +469178,CC(C)(C)c1ccc(SCC(=O)Nc2ccccn2)cc1,301.13691,[M+H]+,30.0,val,CC(C)(C)c1ccc(SCC(=O)Nc2ccccn2)cc1 +469179,CC(C)(C)c1ccc(SCC(=O)Nc2ccccn2)cc1,301.13691,[M+H]+,60.0,val,CC(C)(C)c1ccc(SCC(=O)Nc2ccccn2)cc1 +469180,CC(C)(C)c1ccc(SCC(=O)Nc2ccccn2)cc1,301.13691,[M+H]+,20.0,val,CC(C)(C)c1ccc(SCC(=O)Nc2ccccn2)cc1 +469181,CC(C)(C)c1ccc(SCC(=O)Nc2ccccn2)cc1,301.13691,[M+H]+,45.0,val,CC(C)(C)c1ccc(SCC(=O)Nc2ccccn2)cc1 +469182,CC(C)(C)c1ccc(SCC(=O)Nc2ccccn2)cc1,301.13691,[M+H]+,60.0,val,CC(C)(C)c1ccc(SCC(=O)Nc2ccccn2)cc1 +469183,CC(C)(C)c1ccc(SCC(=O)Nc2ccccn2)cc1,301.13691,[M+H]+,20.0,val,CC(C)(C)c1ccc(SCC(=O)Nc2ccccn2)cc1 +469184,Cc1ccc(CNC(=O)c2cc3c(s2)N(C)CCC3)cc1,301.13691,[M+H]+,20.0,val,Cc1ccc(CNC(=O)c2cc3c(s2)N(C)CCC3)cc1 +469185,Cc1ccc(CNC(=O)c2cc3c(s2)N(C)CCC3)cc1,301.13691,[M+H]+,20.0,val,Cc1ccc(CNC(=O)c2cc3c(s2)N(C)CCC3)cc1 +469186,Cc1ccc(CNC(=O)c2cc3c(s2)N(C)CCC3)cc1,301.13691,[M+H]+,60.0,val,Cc1ccc(CNC(=O)c2cc3c(s2)N(C)CCC3)cc1 +469187,Cc1ccc(CNC(=O)c2cc3c(s2)N(C)CCC3)cc1,301.13691,[M+H]+,30.0,val,Cc1ccc(CNC(=O)c2cc3c(s2)N(C)CCC3)cc1 +469188,Cc1ccc(CNC(=O)c2cc3c(s2)N(C)CCC3)cc1,301.13691,[M+H]+,20.0,val,Cc1ccc(CNC(=O)c2cc3c(s2)N(C)CCC3)cc1 +469189,Cc1ccc(CNC(=O)c2cc3c(s2)N(C)CCC3)cc1,301.13691,[M+H]+,20.0,val,Cc1ccc(CNC(=O)c2cc3c(s2)N(C)CCC3)cc1 +469190,Cc1ccc(CNC(=O)c2cc3c(s2)N(C)CCC3)cc1,301.13691,[M+H]+,30.0,val,Cc1ccc(CNC(=O)c2cc3c(s2)N(C)CCC3)cc1 +469191,Cc1ccc(CNC(=O)c2cc3c(s2)N(C)CCC3)cc1,301.13691,[M+H]+,60.0,val,Cc1ccc(CNC(=O)c2cc3c(s2)N(C)CCC3)cc1 +469192,Cc1cc(C)cc(C(=O)Nc2nc3c(s2)CC(C)CC3)c1,301.13691,[M+H]+,20.0,val,Cc1cc(C)cc(C(=O)Nc2nc3c(s2)CC(C)CC3)c1 +469193,Cc1cc(C)cc(C(=O)Nc2nc3c(s2)CC(C)CC3)c1,301.13691,[M+H]+,20.0,val,Cc1cc(C)cc(C(=O)Nc2nc3c(s2)CC(C)CC3)c1 +469194,Cc1cc(C)cc(C(=O)Nc2nc3c(s2)CC(C)CC3)c1,301.13691,[M+H]+,45.0,val,Cc1cc(C)cc(C(=O)Nc2nc3c(s2)CC(C)CC3)c1 +469195,Cc1cc(C)cc(C(=O)Nc2nc3c(s2)CC(C)CC3)c1,301.13691,[M+H]+,60.0,val,Cc1cc(C)cc(C(=O)Nc2nc3c(s2)CC(C)CC3)c1 +469196,Cc1cc(C)cc(C(=O)Nc2nc3c(s2)CC(C)CC3)c1,301.13691,[M+H]+,20.0,val,Cc1cc(C)cc(C(=O)Nc2nc3c(s2)CC(C)CC3)c1 +469197,O=C1CC(C(=O)N2CCN(C(=O)C3CC3)CC2)c2c(nccc2)N1,327.14627,[M-H]-,20.0,val,O=C1CC(C(=O)N2CCN(C(=O)C3CC3)CC2)c2cccnc2N1 +469198,O=C1CC(C(=O)N2CCN(C(=O)C3CC3)CC2)c2c(nccc2)N1,327.14627,[M-H]-,20.0,val,O=C1CC(C(=O)N2CCN(C(=O)C3CC3)CC2)c2cccnc2N1 +469199,O=C1CC(C(=O)N2CCN(C(=O)C3CC3)CC2)c2c(nccc2)N1,327.14627,[M-H]-,60.0,val,O=C1CC(C(=O)N2CCN(C(=O)C3CC3)CC2)c2cccnc2N1 +469200,O=C1CC(C(=O)N2CCN(C(=O)C3CC3)CC2)c2c(nccc2)N1,327.14627,[M-H]-,20.0,val,O=C1CC(C(=O)N2CCN(C(=O)C3CC3)CC2)c2cccnc2N1 +469201,O=C1CC(C(=O)N2CCN(C(=O)C3CC3)CC2)c2c(nccc2)N1,327.14627,[M-H]-,45.0,val,O=C1CC(C(=O)N2CCN(C(=O)C3CC3)CC2)c2cccnc2N1 +469202,O=C1CC(C(=O)N2CCN(C(=O)C3CC3)CC2)c2c(nccc2)N1,373.15174,[M+FA]-,20.0,val,O=C1CC(C(=O)N2CCN(C(=O)C3CC3)CC2)c2cccnc2N1 +469203,O=C1CC(C(=O)N2CCN(C(=O)C3CC3)CC2)c2c(nccc2)N1,373.15174,[M+FA]-,20.0,val,O=C1CC(C(=O)N2CCN(C(=O)C3CC3)CC2)c2cccnc2N1 +469204,O=C1CC(C(=O)N2CCN(C(=O)C3CC3)CC2)c2c(nccc2)N1,373.15174,[M+FA]-,60.0,val,O=C1CC(C(=O)N2CCN(C(=O)C3CC3)CC2)c2cccnc2N1 +469205,O=C1CC(C(=O)N2CCN(C(=O)C3CC3)CC2)c2c(nccc2)N1,373.15174,[M+FA]-,15.0,val,O=C1CC(C(=O)N2CCN(C(=O)C3CC3)CC2)c2cccnc2N1 +469206,O=C1CC(C(=O)N2CCN(C(=O)C3CC3)CC2)c2c(nccc2)N1,373.15174,[M+FA]-,20.0,val,O=C1CC(C(=O)N2CCN(C(=O)C3CC3)CC2)c2cccnc2N1 +469207,COc1cccc(CCCN2C(=O)N[C@@H](Cc3cnc[nH]3)C2=O)c1,327.14626,[M-H]-,20.0,val,COc1cccc(CCCN2C(=O)N[C@@H](Cc3cnc[nH]3)C2=O)c1 +469208,COc1cccc(CCCN2C(=O)N[C@@H](Cc3cnc[nH]3)C2=O)c1,327.14626,[M-H]-,20.0,val,COc1cccc(CCCN2C(=O)N[C@@H](Cc3cnc[nH]3)C2=O)c1 +469209,COc1cccc(CCCN2C(=O)N[C@@H](Cc3cnc[nH]3)C2=O)c1,327.14626,[M-H]-,60.0,val,COc1cccc(CCCN2C(=O)N[C@@H](Cc3cnc[nH]3)C2=O)c1 +469210,COc1cccc(CCCN2C(=O)N[C@@H](Cc3cnc[nH]3)C2=O)c1,327.14626,[M-H]-,30.0,val,COc1cccc(CCCN2C(=O)N[C@@H](Cc3cnc[nH]3)C2=O)c1 +469211,COc1cccc(CCCN2C(=O)N[C@@H](Cc3cnc[nH]3)C2=O)c1,327.14626,[M-H]-,20.0,val,COc1cccc(CCCN2C(=O)N[C@@H](Cc3cnc[nH]3)C2=O)c1 +469212,COc1cccc(CCCN2C(=O)N[C@@H](Cc3cnc[nH]3)C2=O)c1,327.14626,[M-H]-,45.0,val,COc1cccc(CCCN2C(=O)N[C@@H](Cc3cnc[nH]3)C2=O)c1 +469213,COc1cccc(CCCN2C(=O)N[C@@H](Cc3cnc[nH]3)C2=O)c1,327.14626,[M-H]-,60.0,val,COc1cccc(CCCN2C(=O)N[C@@H](Cc3cnc[nH]3)C2=O)c1 +469214,COc1cccc(CCCN2C(=O)N[C@@H](Cc3cnc[nH]3)C2=O)c1,327.14626,[M-H]-,20.0,val,COc1cccc(CCCN2C(=O)N[C@@H](Cc3cnc[nH]3)C2=O)c1 +469215,COc1cccc(CCCN2C(=O)N[C@@H](Cc3cnc[nH]3)C2=O)c1,363.12294,[M+Cl]-,20.0,val,COc1cccc(CCCN2C(=O)N[C@@H](Cc3cnc[nH]3)C2=O)c1 +469216,COc1cccc(CCCN2C(=O)N[C@@H](Cc3cnc[nH]3)C2=O)c1,363.12294,[M+Cl]-,20.0,val,COc1cccc(CCCN2C(=O)N[C@@H](Cc3cnc[nH]3)C2=O)c1 +469217,COc1cccc(CCCN2C(=O)N[C@@H](Cc3cnc[nH]3)C2=O)c1,363.12294,[M+Cl]-,15.0,val,COc1cccc(CCCN2C(=O)N[C@@H](Cc3cnc[nH]3)C2=O)c1 +469218,COc1cccc(CCCN2C(=O)N[C@@H](Cc3cnc[nH]3)C2=O)c1,363.12294,[M+Cl]-,20.0,val,COc1cccc(CCCN2C(=O)N[C@@H](Cc3cnc[nH]3)C2=O)c1 +469219,COc1c(C(=O)Nc2n[nH]c(C3CC4CCC3C4)c2)c(=O)[nH]cc1,327.14627,[M-H]-,20.0,val,COc1cc[nH]c(=O)c1C(=O)Nc1cc(C2CC3CCC2C3)[nH]n1 +469220,COc1c(C(=O)Nc2n[nH]c(C3CC4CCC3C4)c2)c(=O)[nH]cc1,327.14627,[M-H]-,20.0,val,COc1cc[nH]c(=O)c1C(=O)Nc1cc(C2CC3CCC2C3)[nH]n1 +469221,COc1c(C(=O)Nc2n[nH]c(C3CC4CCC3C4)c2)c(=O)[nH]cc1,327.14627,[M-H]-,60.0,val,COc1cc[nH]c(=O)c1C(=O)Nc1cc(C2CC3CCC2C3)[nH]n1 +469222,COc1c(C(=O)Nc2n[nH]c(C3CC4CCC3C4)c2)c(=O)[nH]cc1,327.14627,[M-H]-,30.0,val,COc1cc[nH]c(=O)c1C(=O)Nc1cc(C2CC3CCC2C3)[nH]n1 +469223,COc1c(C(=O)Nc2n[nH]c(C3CC4CCC3C4)c2)c(=O)[nH]cc1,327.14627,[M-H]-,20.0,val,COc1cc[nH]c(=O)c1C(=O)Nc1cc(C2CC3CCC2C3)[nH]n1 +469224,COc1c(C(=O)Nc2n[nH]c(C3CC4CCC3C4)c2)c(=O)[nH]cc1,327.14627,[M-H]-,60.0,val,COc1cc[nH]c(=O)c1C(=O)Nc1cc(C2CC3CCC2C3)[nH]n1 +469225,COc1c(C(=O)Nc2n[nH]c(C3CC4CCC3C4)c2)c(=O)[nH]cc1,327.14627,[M-H]-,30.0,val,COc1cc[nH]c(=O)c1C(=O)Nc1cc(C2CC3CCC2C3)[nH]n1 +469226,COc1c(C(=O)Nc2n[nH]c(C3CC4CCC3C4)c2)c(=O)[nH]cc1,327.14627,[M-H]-,20.0,val,COc1cc[nH]c(=O)c1C(=O)Nc1cc(C2CC3CCC2C3)[nH]n1 +469227,COc1cccc(C(=O)NCC(=O)NC2CCc3c(C2)[nH]nc3)c1,327.14627,[M-H]-,20.0,val,COc1cccc(C(=O)NCC(=O)NC2CCc3cn[nH]c3C2)c1 +469228,COc1cccc(C(=O)NCC(=O)NC2CCc3c(C2)[nH]nc3)c1,327.14627,[M-H]-,20.0,val,COc1cccc(C(=O)NCC(=O)NC2CCc3cn[nH]c3C2)c1 +469229,COc1cccc(C(=O)NCC(=O)NC2CCc3c(C2)[nH]nc3)c1,327.14627,[M-H]-,60.0,val,COc1cccc(C(=O)NCC(=O)NC2CCc3cn[nH]c3C2)c1 +469230,COc1cccc(C(=O)NCC(=O)NC2CCc3c(C2)[nH]nc3)c1,327.14627,[M-H]-,30.0,val,COc1cccc(C(=O)NCC(=O)NC2CCc3cn[nH]c3C2)c1 +469231,COc1cccc(C(=O)NCC(=O)NC2CCc3c(C2)[nH]nc3)c1,327.14627,[M-H]-,20.0,val,COc1cccc(C(=O)NCC(=O)NC2CCc3cn[nH]c3C2)c1 +469232,COc1cccc(C(=O)NCC(=O)NC2CCc3c(C2)[nH]nc3)c1,363.12294,[M+Cl]-,20.0,val,COc1cccc(C(=O)NCC(=O)NC2CCc3cn[nH]c3C2)c1 +469233,COc1cccc(C(=O)NCC(=O)NC2CCc3c(C2)[nH]nc3)c1,363.12294,[M+Cl]-,20.0,val,COc1cccc(C(=O)NCC(=O)NC2CCc3cn[nH]c3C2)c1 +469234,COc1cccc(C(=O)NCC(=O)NC2CCc3c(C2)[nH]nc3)c1,363.12294,[M+Cl]-,15.0,val,COc1cccc(C(=O)NCC(=O)NC2CCc3cn[nH]c3C2)c1 +469235,COc1cccc(C(=O)NCC(=O)NC2CCc3c(C2)[nH]nc3)c1,363.12294,[M+Cl]-,20.0,val,COc1cccc(C(=O)NCC(=O)NC2CCc3cn[nH]c3C2)c1 +469236,COc1cccc(C(=O)NCC(=O)NC2CCc3c(C2)[nH]nc3)c1,373.15174,[M+FA]-,20.0,val,COc1cccc(C(=O)NCC(=O)NC2CCc3cn[nH]c3C2)c1 +469237,COc1cccc(C(=O)NCC(=O)NC2CCc3c(C2)[nH]nc3)c1,373.15174,[M+FA]-,20.0,val,COc1cccc(C(=O)NCC(=O)NC2CCc3cn[nH]c3C2)c1 +469238,COc1cccc(C(=O)NCC(=O)NC2CCc3c(C2)[nH]nc3)c1,373.15174,[M+FA]-,60.0,val,COc1cccc(C(=O)NCC(=O)NC2CCc3cn[nH]c3C2)c1 +469239,COc1cccc(C(=O)NCC(=O)NC2CCc3c(C2)[nH]nc3)c1,373.15174,[M+FA]-,15.0,val,COc1cccc(C(=O)NCC(=O)NC2CCc3cn[nH]c3C2)c1 +469240,COc1cccc(C(=O)NCC(=O)NC2CCc3c(C2)[nH]nc3)c1,373.15174,[M+FA]-,20.0,val,COc1cccc(C(=O)NCC(=O)NC2CCc3cn[nH]c3C2)c1 +469241,Cc1cc(=O)nc(-c2ccc(NC(=O)CC3COCCN3)cc2)[nH]1,327.14627,[M-H]-,20.0,val,Cc1cc(=O)nc(-c2ccc(NC(=O)CC3COCCN3)cc2)[nH]1 +469242,Cc1cc(=O)nc(-c2ccc(NC(=O)CC3COCCN3)cc2)[nH]1,327.14627,[M-H]-,20.0,val,Cc1cc(=O)nc(-c2ccc(NC(=O)CC3COCCN3)cc2)[nH]1 +469243,Cc1cc(=O)nc(-c2ccc(NC(=O)CC3COCCN3)cc2)[nH]1,327.14627,[M-H]-,60.0,val,Cc1cc(=O)nc(-c2ccc(NC(=O)CC3COCCN3)cc2)[nH]1 +469244,Cc1cc(=O)nc(-c2ccc(NC(=O)CC3COCCN3)cc2)[nH]1,327.14627,[M-H]-,20.0,val,Cc1cc(=O)nc(-c2ccc(NC(=O)CC3COCCN3)cc2)[nH]1 +469245,Cc1cc(=O)nc(-c2ccc(NC(=O)CC3COCCN3)cc2)[nH]1,327.14627,[M-H]-,45.0,val,Cc1cc(=O)nc(-c2ccc(NC(=O)CC3COCCN3)cc2)[nH]1 +469246,Cc1cc(=O)nc(-c2ccc(NC(=O)CC3COCCN3)cc2)[nH]1,327.14627,[M-H]-,60.0,val,Cc1cc(=O)nc(-c2ccc(NC(=O)CC3COCCN3)cc2)[nH]1 +469247,Cc1cc(=O)nc(-c2ccc(NC(=O)CC3COCCN3)cc2)[nH]1,327.14627,[M-H]-,20.0,val,Cc1cc(=O)nc(-c2ccc(NC(=O)CC3COCCN3)cc2)[nH]1 +469248,Cc1cc(=O)nc(-c2ccc(NC(=O)CC3COCCN3)cc2)[nH]1,327.14627,[M-H]-,45.0,val,Cc1cc(=O)nc(-c2ccc(NC(=O)CC3COCCN3)cc2)[nH]1 +469249,Cn1nc(-c2ccncc2)cc1C(=O)N1CCCCC1CC(=O)O,327.14626,[M-H]-,20.0,val,Cn1nc(-c2ccncc2)cc1C(=O)N1CCCCC1CC(=O)O +469250,Cn1nc(-c2ccncc2)cc1C(=O)N1CCCCC1CC(=O)O,327.14626,[M-H]-,20.0,val,Cn1nc(-c2ccncc2)cc1C(=O)N1CCCCC1CC(=O)O +469251,Cn1nc(-c2ccncc2)cc1C(=O)N1CCCCC1CC(=O)O,327.14626,[M-H]-,60.0,val,Cn1nc(-c2ccncc2)cc1C(=O)N1CCCCC1CC(=O)O +469252,Cn1nc(-c2ccncc2)cc1C(=O)N1CCCCC1CC(=O)O,327.14626,[M-H]-,30.0,val,Cn1nc(-c2ccncc2)cc1C(=O)N1CCCCC1CC(=O)O +469253,Cn1nc(-c2ccncc2)cc1C(=O)N1CCCCC1CC(=O)O,327.14626,[M-H]-,20.0,val,Cn1nc(-c2ccncc2)cc1C(=O)N1CCCCC1CC(=O)O +469254,COc1c(C(=O)Nc2n[nH]c(C3CC4CCC3C4)c2)c(=O)[nH]cc1,329.16082,[M+H]+,20.0,val,COc1cc[nH]c(=O)c1C(=O)Nc1cc(C2CC3CCC2C3)[nH]n1 +469255,COc1c(C(=O)Nc2n[nH]c(C3CC4CCC3C4)c2)c(=O)[nH]cc1,329.16082,[M+H]+,20.0,val,COc1cc[nH]c(=O)c1C(=O)Nc1cc(C2CC3CCC2C3)[nH]n1 +469256,COc1c(C(=O)Nc2n[nH]c(C3CC4CCC3C4)c2)c(=O)[nH]cc1,329.16082,[M+H]+,60.0,val,COc1cc[nH]c(=O)c1C(=O)Nc1cc(C2CC3CCC2C3)[nH]n1 +469257,COc1c(C(=O)Nc2n[nH]c(C3CC4CCC3C4)c2)c(=O)[nH]cc1,329.16082,[M+H]+,30.0,val,COc1cc[nH]c(=O)c1C(=O)Nc1cc(C2CC3CCC2C3)[nH]n1 +469258,COc1c(C(=O)Nc2n[nH]c(C3CC4CCC3C4)c2)c(=O)[nH]cc1,329.16082,[M+H]+,20.0,val,COc1cc[nH]c(=O)c1C(=O)Nc1cc(C2CC3CCC2C3)[nH]n1 +469259,COc1c(C(=O)Nc2n[nH]c(C3CC4CCC3C4)c2)c(=O)[nH]cc1,329.16082,[M+H]+,60.0,val,COc1cc[nH]c(=O)c1C(=O)Nc1cc(C2CC3CCC2C3)[nH]n1 +469260,COc1c(C(=O)Nc2n[nH]c(C3CC4CCC3C4)c2)c(=O)[nH]cc1,329.16082,[M+H]+,30.0,val,COc1cc[nH]c(=O)c1C(=O)Nc1cc(C2CC3CCC2C3)[nH]n1 +469261,COc1c(C(=O)Nc2n[nH]c(C3CC4CCC3C4)c2)c(=O)[nH]cc1,329.16082,[M+H]+,20.0,val,COc1cc[nH]c(=O)c1C(=O)Nc1cc(C2CC3CCC2C3)[nH]n1 +469262,COc1c(C(=O)Nc2n[nH]c(C3CC4CCC3C4)c2)c(=O)[nH]cc1,329.16082,[M+H]+,20.0,val,COc1cc[nH]c(=O)c1C(=O)Nc1cc(C2CC3CCC2C3)[nH]n1 +469263,COc1c(C(=O)Nc2n[nH]c(C3CC4CCC3C4)c2)c(=O)[nH]cc1,329.16082,[M+H]+,20.0,val,COc1cc[nH]c(=O)c1C(=O)Nc1cc(C2CC3CCC2C3)[nH]n1 +469264,COc1c(C(=O)Nc2n[nH]c(C3CC4CCC3C4)c2)c(=O)[nH]cc1,329.16082,[M+H]+,60.0,val,COc1cc[nH]c(=O)c1C(=O)Nc1cc(C2CC3CCC2C3)[nH]n1 +469265,COc1c(C(=O)Nc2n[nH]c(C3CC4CCC3C4)c2)c(=O)[nH]cc1,329.16082,[M+H]+,30.0,val,COc1cc[nH]c(=O)c1C(=O)Nc1cc(C2CC3CCC2C3)[nH]n1 +469266,COc1c(C(=O)Nc2n[nH]c(C3CC4CCC3C4)c2)c(=O)[nH]cc1,329.16082,[M+H]+,20.0,val,COc1cc[nH]c(=O)c1C(=O)Nc1cc(C2CC3CCC2C3)[nH]n1 +469267,COc1c(C(=O)Nc2n[nH]c(C3CC4CCC3C4)c2)c(=O)[nH]cc1,329.16082,[M+H]+,60.0,val,COc1cc[nH]c(=O)c1C(=O)Nc1cc(C2CC3CCC2C3)[nH]n1 +469268,COc1c(C(=O)Nc2n[nH]c(C3CC4CCC3C4)c2)c(=O)[nH]cc1,329.16082,[M+H]+,30.0,val,COc1cc[nH]c(=O)c1C(=O)Nc1cc(C2CC3CCC2C3)[nH]n1 +469269,COc1c(C(=O)Nc2n[nH]c(C3CC4CCC3C4)c2)c(=O)[nH]cc1,329.16082,[M+H]+,20.0,val,COc1cc[nH]c(=O)c1C(=O)Nc1cc(C2CC3CCC2C3)[nH]n1 +469270,Cc1cc(=O)nc(-c2ccc(NC(=O)CC3COCCN3)cc2)[nH]1,329.16082,[M+H]+,20.0,val,Cc1cc(=O)nc(-c2ccc(NC(=O)CC3COCCN3)cc2)[nH]1 +469271,Cc1cc(=O)nc(-c2ccc(NC(=O)CC3COCCN3)cc2)[nH]1,329.16082,[M+H]+,20.0,val,Cc1cc(=O)nc(-c2ccc(NC(=O)CC3COCCN3)cc2)[nH]1 +469272,Cc1cc(=O)nc(-c2ccc(NC(=O)CC3COCCN3)cc2)[nH]1,329.16082,[M+H]+,60.0,val,Cc1cc(=O)nc(-c2ccc(NC(=O)CC3COCCN3)cc2)[nH]1 +469273,Cc1cc(=O)nc(-c2ccc(NC(=O)CC3COCCN3)cc2)[nH]1,329.16082,[M+H]+,30.0,val,Cc1cc(=O)nc(-c2ccc(NC(=O)CC3COCCN3)cc2)[nH]1 +469274,Cc1cc(=O)nc(-c2ccc(NC(=O)CC3COCCN3)cc2)[nH]1,329.16082,[M+H]+,20.0,val,Cc1cc(=O)nc(-c2ccc(NC(=O)CC3COCCN3)cc2)[nH]1 +469275,COc1cccc(C(=O)NCC(=O)NC2CCc3c(C2)[nH]nc3)c1,329.16082,[M+H]+,20.0,val,COc1cccc(C(=O)NCC(=O)NC2CCc3cn[nH]c3C2)c1 +469276,COc1cccc(C(=O)NCC(=O)NC2CCc3c(C2)[nH]nc3)c1,329.16082,[M+H]+,20.0,val,COc1cccc(C(=O)NCC(=O)NC2CCc3cn[nH]c3C2)c1 +469277,COc1cccc(C(=O)NCC(=O)NC2CCc3c(C2)[nH]nc3)c1,329.16082,[M+H]+,30.0,val,COc1cccc(C(=O)NCC(=O)NC2CCc3cn[nH]c3C2)c1 +469278,COc1cccc(C(=O)NCC(=O)NC2CCc3c(C2)[nH]nc3)c1,329.16082,[M+H]+,60.0,val,COc1cccc(C(=O)NCC(=O)NC2CCc3cn[nH]c3C2)c1 +469279,COc1cccc(C(=O)NCC(=O)NC2CCc3c(C2)[nH]nc3)c1,329.16082,[M+H]+,15.0,val,COc1cccc(C(=O)NCC(=O)NC2CCc3cn[nH]c3C2)c1 +469280,COc1cccc(C(=O)NCC(=O)NC2CCc3c(C2)[nH]nc3)c1,329.16082,[M+H]+,20.0,val,COc1cccc(C(=O)NCC(=O)NC2CCc3cn[nH]c3C2)c1 +469281,COc1cccc(C(=O)NCC(=O)NC2CCc3c(C2)[nH]nc3)c1,329.16082,[M+H]+,60.0,val,COc1cccc(C(=O)NCC(=O)NC2CCc3cn[nH]c3C2)c1 +469282,COc1cccc(C(=O)NCC(=O)NC2CCc3c(C2)[nH]nc3)c1,329.16082,[M+H]+,20.0,val,COc1cccc(C(=O)NCC(=O)NC2CCc3cn[nH]c3C2)c1 +469283,NC(=O)C1(NC(=O)Cn2ncc3ccccc3c2=O)CCCCC1,329.16082,[M+H]+,20.0,val,NC(=O)C1(NC(=O)Cn2ncc3ccccc3c2=O)CCCCC1 +469284,NC(=O)C1(NC(=O)Cn2ncc3ccccc3c2=O)CCCCC1,329.16082,[M+H]+,20.0,val,NC(=O)C1(NC(=O)Cn2ncc3ccccc3c2=O)CCCCC1 +469285,NC(=O)C1(NC(=O)Cn2ncc3ccccc3c2=O)CCCCC1,329.16082,[M+H]+,60.0,val,NC(=O)C1(NC(=O)Cn2ncc3ccccc3c2=O)CCCCC1 +469286,NC(=O)C1(NC(=O)Cn2ncc3ccccc3c2=O)CCCCC1,329.16082,[M+H]+,15.0,val,NC(=O)C1(NC(=O)Cn2ncc3ccccc3c2=O)CCCCC1 +469287,NC(=O)C1(NC(=O)Cn2ncc3ccccc3c2=O)CCCCC1,329.16082,[M+H]+,20.0,val,NC(=O)C1(NC(=O)Cn2ncc3ccccc3c2=O)CCCCC1 +469288,Cc1c(C(=O)N2CCOCC2)cc(NC(=O)c2cn(C)cn2)cc1,329.16082,[M+H]+,20.0,val,Cc1ccc(NC(=O)c2cn(C)cn2)cc1C(=O)N1CCOCC1 +469289,Cc1c(C(=O)N2CCOCC2)cc(NC(=O)c2cn(C)cn2)cc1,329.16082,[M+H]+,20.0,val,Cc1ccc(NC(=O)c2cn(C)cn2)cc1C(=O)N1CCOCC1 +469290,Cc1c(C(=O)N2CCOCC2)cc(NC(=O)c2cn(C)cn2)cc1,329.16082,[M+H]+,60.0,val,Cc1ccc(NC(=O)c2cn(C)cn2)cc1C(=O)N1CCOCC1 +469291,Cc1c(C(=O)N2CCOCC2)cc(NC(=O)c2cn(C)cn2)cc1,329.16082,[M+H]+,30.0,val,Cc1ccc(NC(=O)c2cn(C)cn2)cc1C(=O)N1CCOCC1 +469292,Cc1c(C(=O)N2CCOCC2)cc(NC(=O)c2cn(C)cn2)cc1,329.16082,[M+H]+,20.0,val,Cc1ccc(NC(=O)c2cn(C)cn2)cc1C(=O)N1CCOCC1 +469293,Cc1c(C(=O)N2CCOCC2)cc(NC(=O)c2cn(C)cn2)cc1,329.16082,[M+H]+,60.0,val,Cc1ccc(NC(=O)c2cn(C)cn2)cc1C(=O)N1CCOCC1 +469294,Cc1c(C(=O)N2CCOCC2)cc(NC(=O)c2cn(C)cn2)cc1,329.16082,[M+H]+,30.0,val,Cc1ccc(NC(=O)c2cn(C)cn2)cc1C(=O)N1CCOCC1 +469295,Cc1c(C(=O)N2CCOCC2)cc(NC(=O)c2cn(C)cn2)cc1,329.16082,[M+H]+,20.0,val,Cc1ccc(NC(=O)c2cn(C)cn2)cc1C(=O)N1CCOCC1 +469296,Cn1nc(-c2ccncc2)cc1C(=O)N1CCCCC1CC(=O)O,329.16082,[M+H]+,20.0,val,Cn1nc(-c2ccncc2)cc1C(=O)N1CCCCC1CC(=O)O +469297,Cn1nc(-c2ccncc2)cc1C(=O)N1CCCCC1CC(=O)O,329.16082,[M+H]+,20.0,val,Cn1nc(-c2ccncc2)cc1C(=O)N1CCCCC1CC(=O)O +469298,Cn1nc(-c2ccncc2)cc1C(=O)N1CCCCC1CC(=O)O,329.16082,[M+H]+,60.0,val,Cn1nc(-c2ccncc2)cc1C(=O)N1CCCCC1CC(=O)O +469299,Cn1nc(-c2ccncc2)cc1C(=O)N1CCCCC1CC(=O)O,329.16082,[M+H]+,20.0,val,Cn1nc(-c2ccncc2)cc1C(=O)N1CCCCC1CC(=O)O +469300,Cn1nc(-c2ccncc2)cc1C(=O)N1CCCCC1CC(=O)O,329.16082,[M+H]+,60.0,val,Cn1nc(-c2ccncc2)cc1C(=O)N1CCCCC1CC(=O)O +469301,Cn1nc(-c2ccncc2)cc1C(=O)N1CCCCC1CC(=O)O,329.16082,[M+H]+,20.0,val,Cn1nc(-c2ccncc2)cc1C(=O)N1CCCCC1CC(=O)O +469302,O=C1CC(C(=O)N2CCN(C(=O)C3CC3)CC2)c2c(nccc2)N1,329.16082,[M+H]+,20.0,val,O=C1CC(C(=O)N2CCN(C(=O)C3CC3)CC2)c2cccnc2N1 +469303,O=C1CC(C(=O)N2CCN(C(=O)C3CC3)CC2)c2c(nccc2)N1,329.16082,[M+H]+,20.0,val,O=C1CC(C(=O)N2CCN(C(=O)C3CC3)CC2)c2cccnc2N1 +469304,O=C1CC(C(=O)N2CCN(C(=O)C3CC3)CC2)c2c(nccc2)N1,329.16082,[M+H]+,60.0,val,O=C1CC(C(=O)N2CCN(C(=O)C3CC3)CC2)c2cccnc2N1 +469305,O=C1CC(C(=O)N2CCN(C(=O)C3CC3)CC2)c2c(nccc2)N1,329.16082,[M+H]+,30.0,val,O=C1CC(C(=O)N2CCN(C(=O)C3CC3)CC2)c2cccnc2N1 +469306,O=C1CC(C(=O)N2CCN(C(=O)C3CC3)CC2)c2c(nccc2)N1,329.16082,[M+H]+,20.0,val,O=C1CC(C(=O)N2CCN(C(=O)C3CC3)CC2)c2cccnc2N1 +469307,COc1cccc(CCCN2C(=O)N[C@@H](Cc3cnc[nH]3)C2=O)c1,329.16082,[M+H]+,20.0,val,COc1cccc(CCCN2C(=O)N[C@@H](Cc3cnc[nH]3)C2=O)c1 +469308,COc1cccc(CCCN2C(=O)N[C@@H](Cc3cnc[nH]3)C2=O)c1,329.16082,[M+H]+,20.0,val,COc1cccc(CCCN2C(=O)N[C@@H](Cc3cnc[nH]3)C2=O)c1 +469309,COc1cccc(CCCN2C(=O)N[C@@H](Cc3cnc[nH]3)C2=O)c1,329.16082,[M+H]+,60.0,val,COc1cccc(CCCN2C(=O)N[C@@H](Cc3cnc[nH]3)C2=O)c1 +469310,COc1cccc(CCCN2C(=O)N[C@@H](Cc3cnc[nH]3)C2=O)c1,329.16082,[M+H]+,20.0,val,COc1cccc(CCCN2C(=O)N[C@@H](Cc3cnc[nH]3)C2=O)c1 +469311,COc1cccc(CCCN2C(=O)N[C@@H](Cc3cnc[nH]3)C2=O)c1,329.16082,[M+H]+,45.0,val,COc1cccc(CCCN2C(=O)N[C@@H](Cc3cnc[nH]3)C2=O)c1 +469312,COc1cccc(CCCN2C(=O)N[C@@H](Cc3cnc[nH]3)C2=O)c1,329.16082,[M+H]+,60.0,val,COc1cccc(CCCN2C(=O)N[C@@H](Cc3cnc[nH]3)C2=O)c1 +469313,COc1cccc(CCCN2C(=O)N[C@@H](Cc3cnc[nH]3)C2=O)c1,329.16082,[M+H]+,20.0,val,COc1cccc(CCCN2C(=O)N[C@@H](Cc3cnc[nH]3)C2=O)c1 +469314,COc1cccc(CCCN2C(=O)N[C@@H](Cc3cnc[nH]3)C2=O)c1,329.16082,[M+H]+,45.0,val,COc1cccc(CCCN2C(=O)N[C@@H](Cc3cnc[nH]3)C2=O)c1 +469315,COCCN1C(=O)N[C@@H]2CN(C(=O)c3cccc(C#N)c3)CC[C@@H]21,329.16082,[M+H]+,20.0,val,COCCN1C(=O)N[C@@H]2CN(C(=O)c3cccc(C#N)c3)CC[C@@H]21 +469316,COCCN1C(=O)N[C@@H]2CN(C(=O)c3cccc(C#N)c3)CC[C@@H]21,329.16082,[M+H]+,20.0,val,COCCN1C(=O)N[C@@H]2CN(C(=O)c3cccc(C#N)c3)CC[C@@H]21 +469317,COCCN1C(=O)N[C@@H]2CN(C(=O)c3cccc(C#N)c3)CC[C@@H]21,329.16082,[M+H]+,30.0,val,COCCN1C(=O)N[C@@H]2CN(C(=O)c3cccc(C#N)c3)CC[C@@H]21 +469318,COCCN1C(=O)N[C@@H]2CN(C(=O)c3cccc(C#N)c3)CC[C@@H]21,329.16082,[M+H]+,60.0,val,COCCN1C(=O)N[C@@H]2CN(C(=O)c3cccc(C#N)c3)CC[C@@H]21 +469319,COCCN1C(=O)N[C@@H]2CN(C(=O)c3cccc(C#N)c3)CC[C@@H]21,329.16082,[M+H]+,15.0,val,COCCN1C(=O)N[C@@H]2CN(C(=O)c3cccc(C#N)c3)CC[C@@H]21 +469320,COCCN1C(=O)N[C@@H]2CN(C(=O)c3cccc(C#N)c3)CC[C@@H]21,329.16082,[M+H]+,20.0,val,COCCN1C(=O)N[C@@H]2CN(C(=O)c3cccc(C#N)c3)CC[C@@H]21 +469321,COCCN1C(=O)N[C@@H]2CN(C(=O)c3cccc(C#N)c3)CC[C@@H]21,329.16082,[M+H]+,60.0,val,COCCN1C(=O)N[C@@H]2CN(C(=O)c3cccc(C#N)c3)CC[C@@H]21 +469322,COCCN1C(=O)N[C@@H]2CN(C(=O)c3cccc(C#N)c3)CC[C@@H]21,329.16082,[M+H]+,20.0,val,COCCN1C(=O)N[C@@H]2CN(C(=O)c3cccc(C#N)c3)CC[C@@H]21 +469323,Cn1nc(CNC(=O)Nc2ccc3c(c2)OCO3)c2c1CCCC2,373.15174,[M+FA]-,20.0,val,Cn1nc(CNC(=O)Nc2ccc3c(c2)OCO3)c2c1CCCC2 +469324,Cn1nc(CNC(=O)Nc2ccc3c(c2)OCO3)c2c1CCCC2,373.15174,[M+FA]-,20.0,val,Cn1nc(CNC(=O)Nc2ccc3c(c2)OCO3)c2c1CCCC2 +469325,Cn1nc(CNC(=O)Nc2ccc3c(c2)OCO3)c2c1CCCC2,373.15174,[M+FA]-,60.0,val,Cn1nc(CNC(=O)Nc2ccc3c(c2)OCO3)c2c1CCCC2 +469326,Cn1nc(CNC(=O)Nc2ccc3c(c2)OCO3)c2c1CCCC2,373.15174,[M+FA]-,15.0,val,Cn1nc(CNC(=O)Nc2ccc3c(c2)OCO3)c2c1CCCC2 +469327,Cn1nc(CNC(=O)Nc2ccc3c(c2)OCO3)c2c1CCCC2,373.15174,[M+FA]-,20.0,val,Cn1nc(CNC(=O)Nc2ccc3c(c2)OCO3)c2c1CCCC2 +469328,Cc1noc(C)c1CCC(=O)NCc1ccc(-c2ccnn2C)o1,327.14627,[M-H]-,20.0,val,Cc1noc(C)c1CCC(=O)NCc1ccc(-c2ccnn2C)o1 +469329,Cc1noc(C)c1CCC(=O)NCc1ccc(-c2ccnn2C)o1,327.14627,[M-H]-,20.0,val,Cc1noc(C)c1CCC(=O)NCc1ccc(-c2ccnn2C)o1 +469330,Cc1noc(C)c1CCC(=O)NCc1ccc(-c2ccnn2C)o1,327.14627,[M-H]-,60.0,val,Cc1noc(C)c1CCC(=O)NCc1ccc(-c2ccnn2C)o1 +469331,Cc1noc(C)c1CCC(=O)NCc1ccc(-c2ccnn2C)o1,327.14627,[M-H]-,30.0,val,Cc1noc(C)c1CCC(=O)NCc1ccc(-c2ccnn2C)o1 +469332,Cc1noc(C)c1CCC(=O)NCc1ccc(-c2ccnn2C)o1,327.14627,[M-H]-,20.0,val,Cc1noc(C)c1CCC(=O)NCc1ccc(-c2ccnn2C)o1 +469333,Cc1noc(C)c1CCC(=O)NCc1ccc(-c2ccnn2C)o1,363.12294,[M+Cl]-,20.0,val,Cc1noc(C)c1CCC(=O)NCc1ccc(-c2ccnn2C)o1 +469334,Cc1noc(C)c1CCC(=O)NCc1ccc(-c2ccnn2C)o1,373.15174,[M+FA]-,20.0,val,Cc1noc(C)c1CCC(=O)NCc1ccc(-c2ccnn2C)o1 +469335,Cc1noc(C)c1CCC(=O)NCc1ccc(-c2ccnn2C)o1,373.15174,[M+FA]-,20.0,val,Cc1noc(C)c1CCC(=O)NCc1ccc(-c2ccnn2C)o1 +469336,Cc1noc(C)c1CCC(=O)NCc1ccc(-c2ccnn2C)o1,373.15174,[M+FA]-,60.0,val,Cc1noc(C)c1CCC(=O)NCc1ccc(-c2ccnn2C)o1 +469337,Cc1noc(C)c1CCC(=O)NCc1ccc(-c2ccnn2C)o1,373.15174,[M+FA]-,15.0,val,Cc1noc(C)c1CCC(=O)NCc1ccc(-c2ccnn2C)o1 +469338,Cc1noc(C)c1CCC(=O)NCc1ccc(-c2ccnn2C)o1,373.15174,[M+FA]-,20.0,val,Cc1noc(C)c1CCC(=O)NCc1ccc(-c2ccnn2C)o1 +469339,Cc1noc(C)c1CCC(=O)NCc1ccc(-c2ccnn2C)o1,373.15174,[M+FA]-,15.0,val,Cc1noc(C)c1CCC(=O)NCc1ccc(-c2ccnn2C)o1 +469340,Cc1noc(C)c1CCC(=O)NCc1ccc(-c2ccnn2C)o1,373.15174,[M+FA]-,20.0,val,Cc1noc(C)c1CCC(=O)NCc1ccc(-c2ccnn2C)o1 +469341,Cc1noc(C)c1CCC(=O)NCc1ccc(-c2ccnn2C)o1,373.15174,[M+FA]-,60.0,val,Cc1noc(C)c1CCC(=O)NCc1ccc(-c2ccnn2C)o1 +469342,O=C(Nc1ccc2c(c1)OCO2)N1CCC(Cn2cccn2)CC1,327.14627,[M-H]-,20.0,val,O=C(Nc1ccc2c(c1)OCO2)N1CCC(Cn2cccn2)CC1 +469343,O=C(Nc1ccc2c(c1)OCO2)N1CCC(Cn2cccn2)CC1,327.14627,[M-H]-,20.0,val,O=C(Nc1ccc2c(c1)OCO2)N1CCC(Cn2cccn2)CC1 +469344,O=C(Nc1ccc2c(c1)OCO2)N1CCC(Cn2cccn2)CC1,327.14627,[M-H]-,45.0,val,O=C(Nc1ccc2c(c1)OCO2)N1CCC(Cn2cccn2)CC1 +469345,O=C(Nc1ccc2c(c1)OCO2)N1CCC(Cn2cccn2)CC1,327.14627,[M-H]-,60.0,val,O=C(Nc1ccc2c(c1)OCO2)N1CCC(Cn2cccn2)CC1 +469346,O=C(Nc1ccc2c(c1)OCO2)N1CCC(Cn2cccn2)CC1,327.14627,[M-H]-,20.0,val,O=C(Nc1ccc2c(c1)OCO2)N1CCC(Cn2cccn2)CC1 +469347,COc1ccc(OC)c2c1cc(C(=O)NCCn1ccnc1)n2C,327.14627,[M-H]-,20.0,val,COc1ccc(OC)c2c1cc(C(=O)NCCn1ccnc1)n2C +469348,COc1ccc(OC)c2c1cc(C(=O)NCCn1ccnc1)n2C,327.14627,[M-H]-,20.0,val,COc1ccc(OC)c2c1cc(C(=O)NCCn1ccnc1)n2C +469349,COc1ccc(OC)c2c1cc(C(=O)NCCn1ccnc1)n2C,327.14627,[M-H]-,60.0,val,COc1ccc(OC)c2c1cc(C(=O)NCCn1ccnc1)n2C +469350,COc1ccc(OC)c2c1cc(C(=O)NCCn1ccnc1)n2C,327.14627,[M-H]-,30.0,val,COc1ccc(OC)c2c1cc(C(=O)NCCn1ccnc1)n2C +469351,COc1ccc(OC)c2c1cc(C(=O)NCCn1ccnc1)n2C,327.14627,[M-H]-,20.0,val,COc1ccc(OC)c2c1cc(C(=O)NCCn1ccnc1)n2C +469352,COc1ccc(OC)c2c1cc(C(=O)NCCn1ccnc1)n2C,363.12294,[M+Cl]-,20.0,val,COc1ccc(OC)c2c1cc(C(=O)NCCn1ccnc1)n2C +469353,COc1ccc(OC)c2c1cc(C(=O)NCCn1ccnc1)n2C,363.12294,[M+Cl]-,60.0,val,COc1ccc(OC)c2c1cc(C(=O)NCCn1ccnc1)n2C +469354,COc1ccc(OC)c2c1cc(C(=O)NCCn1ccnc1)n2C,363.12294,[M+Cl]-,15.0,val,COc1ccc(OC)c2c1cc(C(=O)NCCn1ccnc1)n2C +469355,COc1ccc(OC)c2c1cc(C(=O)NCCn1ccnc1)n2C,363.12294,[M+Cl]-,20.0,val,COc1ccc(OC)c2c1cc(C(=O)NCCn1ccnc1)n2C +469356,COc1ccc(OC)c2c1cc(C(=O)NCCn1ccnc1)n2C,373.15174,[M+FA]-,20.0,val,COc1ccc(OC)c2c1cc(C(=O)NCCn1ccnc1)n2C +469357,COc1ccc(OC)c2c1cc(C(=O)NCCn1ccnc1)n2C,373.15174,[M+FA]-,20.0,val,COc1ccc(OC)c2c1cc(C(=O)NCCn1ccnc1)n2C +469358,COc1ccc(OC)c2c1cc(C(=O)NCCn1ccnc1)n2C,373.15174,[M+FA]-,60.0,val,COc1ccc(OC)c2c1cc(C(=O)NCCn1ccnc1)n2C +469359,COc1ccc(OC)c2c1cc(C(=O)NCCn1ccnc1)n2C,373.15174,[M+FA]-,15.0,val,COc1ccc(OC)c2c1cc(C(=O)NCCn1ccnc1)n2C +469360,COc1ccc(OC)c2c1cc(C(=O)NCCn1ccnc1)n2C,373.15174,[M+FA]-,20.0,val,COc1ccc(OC)c2c1cc(C(=O)NCCn1ccnc1)n2C +469361,CCOC(=O)Cc1ccc(NC(=O)N2CCc3nc[nH]c3C2)cc1,327.14627,[M-H]-,20.0,val,CCOC(=O)Cc1ccc(NC(=O)N2CCc3nc[nH]c3C2)cc1 +469362,CCOC(=O)Cc1ccc(NC(=O)N2CCc3nc[nH]c3C2)cc1,327.14627,[M-H]-,20.0,val,CCOC(=O)Cc1ccc(NC(=O)N2CCc3nc[nH]c3C2)cc1 +469363,CCOC(=O)Cc1ccc(NC(=O)N2CCc3nc[nH]c3C2)cc1,327.14627,[M-H]-,60.0,val,CCOC(=O)Cc1ccc(NC(=O)N2CCc3nc[nH]c3C2)cc1 +469364,CCOC(=O)Cc1ccc(NC(=O)N2CCc3nc[nH]c3C2)cc1,327.14627,[M-H]-,30.0,val,CCOC(=O)Cc1ccc(NC(=O)N2CCc3nc[nH]c3C2)cc1 +469365,CCOC(=O)Cc1ccc(NC(=O)N2CCc3nc[nH]c3C2)cc1,327.14627,[M-H]-,20.0,val,CCOC(=O)Cc1ccc(NC(=O)N2CCc3nc[nH]c3C2)cc1 +469366,CCOC(=O)Cc1ccc(NC(=O)N2CCc3nc[nH]c3C2)cc1,373.15174,[M+FA]-,20.0,val,CCOC(=O)Cc1ccc(NC(=O)N2CCc3nc[nH]c3C2)cc1 +469367,CCOC(=O)Cc1ccc(NC(=O)N2CCc3nc[nH]c3C2)cc1,373.15174,[M+FA]-,20.0,val,CCOC(=O)Cc1ccc(NC(=O)N2CCc3nc[nH]c3C2)cc1 +469368,CCOC(=O)Cc1ccc(NC(=O)N2CCc3nc[nH]c3C2)cc1,373.15174,[M+FA]-,60.0,val,CCOC(=O)Cc1ccc(NC(=O)N2CCc3nc[nH]c3C2)cc1 +469369,CCOC(=O)Cc1ccc(NC(=O)N2CCc3nc[nH]c3C2)cc1,373.15174,[M+FA]-,15.0,val,CCOC(=O)Cc1ccc(NC(=O)N2CCc3nc[nH]c3C2)cc1 +469370,CCOC(=O)Cc1ccc(NC(=O)N2CCc3nc[nH]c3C2)cc1,373.15174,[M+FA]-,20.0,val,CCOC(=O)Cc1ccc(NC(=O)N2CCc3nc[nH]c3C2)cc1 +469371,CC(C)Oc1ccc(C(=O)NCCNC(=O)c2cnccn2)cc1,327.14627,[M-H]-,20.0,val,CC(C)Oc1ccc(C(=O)NCCNC(=O)c2cnccn2)cc1 +469372,CC(C)Oc1ccc(C(=O)NCCNC(=O)c2cnccn2)cc1,327.14627,[M-H]-,20.0,val,CC(C)Oc1ccc(C(=O)NCCNC(=O)c2cnccn2)cc1 +469373,CC(C)Oc1ccc(C(=O)NCCNC(=O)c2cnccn2)cc1,327.14627,[M-H]-,60.0,val,CC(C)Oc1ccc(C(=O)NCCNC(=O)c2cnccn2)cc1 +469374,CC(C)Oc1ccc(C(=O)NCCNC(=O)c2cnccn2)cc1,327.14627,[M-H]-,30.0,val,CC(C)Oc1ccc(C(=O)NCCNC(=O)c2cnccn2)cc1 +469375,CC(C)Oc1ccc(C(=O)NCCNC(=O)c2cnccn2)cc1,327.14627,[M-H]-,20.0,val,CC(C)Oc1ccc(C(=O)NCCNC(=O)c2cnccn2)cc1 +469376,CC(C)Oc1ccc(C(=O)NCCNC(=O)c2cnccn2)cc1,327.14627,[M-H]-,20.0,val,CC(C)Oc1ccc(C(=O)NCCNC(=O)c2cnccn2)cc1 +469377,CC(C)Oc1ccc(C(=O)NCCNC(=O)c2cnccn2)cc1,327.14627,[M-H]-,30.0,val,CC(C)Oc1ccc(C(=O)NCCNC(=O)c2cnccn2)cc1 +469378,CC(C)Oc1ccc(C(=O)NCCNC(=O)c2cnccn2)cc1,327.14627,[M-H]-,60.0,val,CC(C)Oc1ccc(C(=O)NCCNC(=O)c2cnccn2)cc1 +469379,CC(C)Oc1ccc(C(=O)NCCNC(=O)c2cnccn2)cc1,363.12294,[M+Cl]-,20.0,val,CC(C)Oc1ccc(C(=O)NCCNC(=O)c2cnccn2)cc1 +469380,CC(C)Oc1ccc(C(=O)NCCNC(=O)c2cnccn2)cc1,363.12294,[M+Cl]-,20.0,val,CC(C)Oc1ccc(C(=O)NCCNC(=O)c2cnccn2)cc1 +469381,CC(C)Oc1ccc(C(=O)NCCNC(=O)c2cnccn2)cc1,363.12294,[M+Cl]-,60.0,val,CC(C)Oc1ccc(C(=O)NCCNC(=O)c2cnccn2)cc1 +469382,CC(C)Oc1ccc(C(=O)NCCNC(=O)c2cnccn2)cc1,363.12294,[M+Cl]-,15.0,val,CC(C)Oc1ccc(C(=O)NCCNC(=O)c2cnccn2)cc1 +469383,CC(C)Oc1ccc(C(=O)NCCNC(=O)c2cnccn2)cc1,363.12294,[M+Cl]-,20.0,val,CC(C)Oc1ccc(C(=O)NCCNC(=O)c2cnccn2)cc1 +469384,CC(C)Oc1ccc(C(=O)NCCNC(=O)c2cnccn2)cc1,373.15174,[M+FA]-,20.0,val,CC(C)Oc1ccc(C(=O)NCCNC(=O)c2cnccn2)cc1 +469385,CC(C)Oc1ccc(C(=O)NCCNC(=O)c2cnccn2)cc1,373.15174,[M+FA]-,20.0,val,CC(C)Oc1ccc(C(=O)NCCNC(=O)c2cnccn2)cc1 +469386,CC(C)Oc1ccc(C(=O)NCCNC(=O)c2cnccn2)cc1,373.15174,[M+FA]-,60.0,val,CC(C)Oc1ccc(C(=O)NCCNC(=O)c2cnccn2)cc1 +469387,CC(C)Oc1ccc(C(=O)NCCNC(=O)c2cnccn2)cc1,373.15174,[M+FA]-,15.0,val,CC(C)Oc1ccc(C(=O)NCCNC(=O)c2cnccn2)cc1 +469388,CC(C)Oc1ccc(C(=O)NCCNC(=O)c2cnccn2)cc1,373.15174,[M+FA]-,20.0,val,CC(C)Oc1ccc(C(=O)NCCNC(=O)c2cnccn2)cc1 +469389,CC(C)Oc1ccc(C(=O)NCCNC(=O)c2cnccn2)cc1,373.15174,[M+FA]-,15.0,val,CC(C)Oc1ccc(C(=O)NCCNC(=O)c2cnccn2)cc1 +469390,CC(C)Oc1ccc(C(=O)NCCNC(=O)c2cnccn2)cc1,373.15174,[M+FA]-,20.0,val,CC(C)Oc1ccc(C(=O)NCCNC(=O)c2cnccn2)cc1 +469391,CC(C)Oc1ccc(C(=O)NCCNC(=O)c2cnccn2)cc1,373.15174,[M+FA]-,60.0,val,CC(C)Oc1ccc(C(=O)NCCNC(=O)c2cnccn2)cc1 +469392,Cc1noc(C)c1CCC(=O)NCCn1cc(-c2ccco2)cn1,327.14626,[M-H]-,20.0,val,Cc1noc(C)c1CCC(=O)NCCn1cc(-c2ccco2)cn1 +469393,Cc1noc(C)c1CCC(=O)NCCn1cc(-c2ccco2)cn1,327.14626,[M-H]-,20.0,val,Cc1noc(C)c1CCC(=O)NCCn1cc(-c2ccco2)cn1 +469394,Cc1noc(C)c1CCC(=O)NCCn1cc(-c2ccco2)cn1,327.14626,[M-H]-,60.0,val,Cc1noc(C)c1CCC(=O)NCCn1cc(-c2ccco2)cn1 +469395,Cc1noc(C)c1CCC(=O)NCCn1cc(-c2ccco2)cn1,327.14626,[M-H]-,30.0,val,Cc1noc(C)c1CCC(=O)NCCn1cc(-c2ccco2)cn1 +469396,Cc1noc(C)c1CCC(=O)NCCn1cc(-c2ccco2)cn1,327.14626,[M-H]-,20.0,val,Cc1noc(C)c1CCC(=O)NCCn1cc(-c2ccco2)cn1 +469397,Cc1noc(C)c1CCC(=O)NCCn1cc(-c2ccco2)cn1,373.15174,[M+FA]-,20.0,val,Cc1noc(C)c1CCC(=O)NCCn1cc(-c2ccco2)cn1 +469398,Cc1noc(C)c1CCC(=O)NCCn1cc(-c2ccco2)cn1,373.15174,[M+FA]-,20.0,val,Cc1noc(C)c1CCC(=O)NCCn1cc(-c2ccco2)cn1 +469399,Cc1noc(C)c1CCC(=O)NCCn1cc(-c2ccco2)cn1,373.15174,[M+FA]-,60.0,val,Cc1noc(C)c1CCC(=O)NCCn1cc(-c2ccco2)cn1 +469400,Cc1noc(C)c1CCC(=O)NCCn1cc(-c2ccco2)cn1,373.15174,[M+FA]-,15.0,val,Cc1noc(C)c1CCC(=O)NCCn1cc(-c2ccco2)cn1 +469401,Cc1noc(C)c1CCC(=O)NCCn1cc(-c2ccco2)cn1,373.15174,[M+FA]-,20.0,val,Cc1noc(C)c1CCC(=O)NCCn1cc(-c2ccco2)cn1 +469402,Cc1noc(C)c1CCC(=O)NCCn1cc(-c2ccco2)cn1,373.15174,[M+FA]-,15.0,val,Cc1noc(C)c1CCC(=O)NCCn1cc(-c2ccco2)cn1 +469403,Cc1noc(C)c1CCC(=O)NCCn1cc(-c2ccco2)cn1,373.15174,[M+FA]-,60.0,val,Cc1noc(C)c1CCC(=O)NCCn1cc(-c2ccco2)cn1 +469404,Cc1noc(C)c1CCC(=O)NCCn1cc(-c2ccco2)cn1,373.15174,[M+FA]-,20.0,val,Cc1noc(C)c1CCC(=O)NCCn1cc(-c2ccco2)cn1 +469405,Cn1cccc(C(=O)N2CCC(COc3ncccn3)CC2)c1=O,329.16082,[M+H]+,20.0,val,Cn1cccc(C(=O)N2CCC(COc3ncccn3)CC2)c1=O +469406,Cn1cccc(C(=O)N2CCC(COc3ncccn3)CC2)c1=O,329.16082,[M+H]+,20.0,val,Cn1cccc(C(=O)N2CCC(COc3ncccn3)CC2)c1=O +469407,Cn1cccc(C(=O)N2CCC(COc3ncccn3)CC2)c1=O,329.16082,[M+H]+,60.0,val,Cn1cccc(C(=O)N2CCC(COc3ncccn3)CC2)c1=O +469408,Cn1cccc(C(=O)N2CCC(COc3ncccn3)CC2)c1=O,329.16082,[M+H]+,30.0,val,Cn1cccc(C(=O)N2CCC(COc3ncccn3)CC2)c1=O +469409,Cn1cccc(C(=O)N2CCC(COc3ncccn3)CC2)c1=O,329.16082,[M+H]+,20.0,val,Cn1cccc(C(=O)N2CCC(COc3ncccn3)CC2)c1=O +469410,Cn1cccc(C(=O)N2CCC(COc3ncccn3)CC2)c1=O,329.16082,[M+H]+,60.0,val,Cn1cccc(C(=O)N2CCC(COc3ncccn3)CC2)c1=O +469411,Cn1cccc(C(=O)N2CCC(COc3ncccn3)CC2)c1=O,329.16082,[M+H]+,30.0,val,Cn1cccc(C(=O)N2CCC(COc3ncccn3)CC2)c1=O +469412,Cn1cccc(C(=O)N2CCC(COc3ncccn3)CC2)c1=O,329.16082,[M+H]+,20.0,val,Cn1cccc(C(=O)N2CCC(COc3ncccn3)CC2)c1=O +469413,Cn1cccc(C(=O)N2CCC(COc3ncccn3)CC2)c1=O,351.14276,[M+Na]+,20.0,val,Cn1cccc(C(=O)N2CCC(COc3ncccn3)CC2)c1=O +469414,Cn1cccc(C(=O)N2CCC(COc3ncccn3)CC2)c1=O,351.14276,[M+Na]+,20.0,val,Cn1cccc(C(=O)N2CCC(COc3ncccn3)CC2)c1=O +469415,Cn1cccc(C(=O)N2CCC(COc3ncccn3)CC2)c1=O,351.14276,[M+Na]+,45.0,val,Cn1cccc(C(=O)N2CCC(COc3ncccn3)CC2)c1=O +469416,Cn1cccc(C(=O)N2CCC(COc3ncccn3)CC2)c1=O,351.14276,[M+Na]+,60.0,val,Cn1cccc(C(=O)N2CCC(COc3ncccn3)CC2)c1=O +469417,Cn1cccc(C(=O)N2CCC(COc3ncccn3)CC2)c1=O,351.14276,[M+Na]+,20.0,val,Cn1cccc(C(=O)N2CCC(COc3ncccn3)CC2)c1=O +469418,CC(C)Oc1ncccc1CNC(=O)c1cc2c(nn1)CCOC2,329.16082,[M+H]+,20.0,val,CC(C)Oc1ncccc1CNC(=O)c1cc2c(nn1)CCOC2 +469419,CC(C)Oc1ncccc1CNC(=O)c1cc2c(nn1)CCOC2,329.16082,[M+H]+,20.0,val,CC(C)Oc1ncccc1CNC(=O)c1cc2c(nn1)CCOC2 +469420,CC(C)Oc1ncccc1CNC(=O)c1cc2c(nn1)CCOC2,329.16082,[M+H]+,60.0,val,CC(C)Oc1ncccc1CNC(=O)c1cc2c(nn1)CCOC2 +469421,CC(C)Oc1ncccc1CNC(=O)c1cc2c(nn1)CCOC2,329.16082,[M+H]+,15.0,val,CC(C)Oc1ncccc1CNC(=O)c1cc2c(nn1)CCOC2 +469422,CC(C)Oc1ncccc1CNC(=O)c1cc2c(nn1)CCOC2,329.16082,[M+H]+,20.0,val,CC(C)Oc1ncccc1CNC(=O)c1cc2c(nn1)CCOC2 +469423,Cc1noc(C)c1CCC(=O)NCCn1cc(-c2ccco2)cn1,329.16082,[M+H]+,20.0,val,Cc1noc(C)c1CCC(=O)NCCn1cc(-c2ccco2)cn1 +469424,Cc1noc(C)c1CCC(=O)NCCn1cc(-c2ccco2)cn1,329.16082,[M+H]+,20.0,val,Cc1noc(C)c1CCC(=O)NCCn1cc(-c2ccco2)cn1 +469425,Cc1noc(C)c1CCC(=O)NCCn1cc(-c2ccco2)cn1,329.16082,[M+H]+,60.0,val,Cc1noc(C)c1CCC(=O)NCCn1cc(-c2ccco2)cn1 +469426,Cc1noc(C)c1CCC(=O)NCCn1cc(-c2ccco2)cn1,329.16082,[M+H]+,30.0,val,Cc1noc(C)c1CCC(=O)NCCn1cc(-c2ccco2)cn1 +469427,Cc1noc(C)c1CCC(=O)NCCn1cc(-c2ccco2)cn1,329.16082,[M+H]+,20.0,val,Cc1noc(C)c1CCC(=O)NCCn1cc(-c2ccco2)cn1 +469428,Cc1noc(C)c1CCC(=O)NCCn1cc(-c2ccco2)cn1,329.16082,[M+H]+,30.0,val,Cc1noc(C)c1CCC(=O)NCCn1cc(-c2ccco2)cn1 +469429,Cc1noc(C)c1CCC(=O)NCCn1cc(-c2ccco2)cn1,329.16082,[M+H]+,20.0,val,Cc1noc(C)c1CCC(=O)NCCn1cc(-c2ccco2)cn1 +469430,Cc1noc(C)c1CCC(=O)NCCn1cc(-c2ccco2)cn1,329.16082,[M+H]+,60.0,val,Cc1noc(C)c1CCC(=O)NCCn1cc(-c2ccco2)cn1 +469431,O=C(c1cccc(Cn2cncn2)c1)N1CCC2(CC1)OCCO2,329.16082,[M+H]+,20.0,val,O=C(c1cccc(Cn2cncn2)c1)N1CCC2(CC1)OCCO2 +469432,O=C(c1cccc(Cn2cncn2)c1)N1CCC2(CC1)OCCO2,329.16082,[M+H]+,20.0,val,O=C(c1cccc(Cn2cncn2)c1)N1CCC2(CC1)OCCO2 +469433,O=C(c1cccc(Cn2cncn2)c1)N1CCC2(CC1)OCCO2,329.16082,[M+H]+,60.0,val,O=C(c1cccc(Cn2cncn2)c1)N1CCC2(CC1)OCCO2 +469434,O=C(c1cccc(Cn2cncn2)c1)N1CCC2(CC1)OCCO2,329.16082,[M+H]+,30.0,val,O=C(c1cccc(Cn2cncn2)c1)N1CCC2(CC1)OCCO2 +469435,O=C(c1cccc(Cn2cncn2)c1)N1CCC2(CC1)OCCO2,329.16082,[M+H]+,20.0,val,O=C(c1cccc(Cn2cncn2)c1)N1CCC2(CC1)OCCO2 +469436,O=C(c1cccc(Cn2cncn2)c1)N1CCC2(CC1)OCCO2,329.16082,[M+H]+,20.0,val,O=C(c1cccc(Cn2cncn2)c1)N1CCC2(CC1)OCCO2 +469437,O=C(c1cccc(Cn2cncn2)c1)N1CCC2(CC1)OCCO2,329.16082,[M+H]+,60.0,val,O=C(c1cccc(Cn2cncn2)c1)N1CCC2(CC1)OCCO2 +469438,O=C(c1cccc(Cn2cncn2)c1)N1CCC2(CC1)OCCO2,329.16082,[M+H]+,30.0,val,O=C(c1cccc(Cn2cncn2)c1)N1CCC2(CC1)OCCO2 +469439,CCn1cnnc1C1CCN(C(=O)c2ccc3c(c2)OCO3)CC1,329.16082,[M+H]+,20.0,val,CCn1cnnc1C1CCN(C(=O)c2ccc3c(c2)OCO3)CC1 +469440,CCn1cnnc1C1CCN(C(=O)c2ccc3c(c2)OCO3)CC1,329.16082,[M+H]+,20.0,val,CCn1cnnc1C1CCN(C(=O)c2ccc3c(c2)OCO3)CC1 +469441,CCn1cnnc1C1CCN(C(=O)c2ccc3c(c2)OCO3)CC1,329.16082,[M+H]+,60.0,val,CCn1cnnc1C1CCN(C(=O)c2ccc3c(c2)OCO3)CC1 +469442,CCn1cnnc1C1CCN(C(=O)c2ccc3c(c2)OCO3)CC1,329.16082,[M+H]+,30.0,val,CCn1cnnc1C1CCN(C(=O)c2ccc3c(c2)OCO3)CC1 +469443,CCn1cnnc1C1CCN(C(=O)c2ccc3c(c2)OCO3)CC1,329.16082,[M+H]+,20.0,val,CCn1cnnc1C1CCN(C(=O)c2ccc3c(c2)OCO3)CC1 +469444,CCn1cnnc1C1CCN(C(=O)c2ccc3c(c2)OCO3)CC1,329.16082,[M+H]+,30.0,val,CCn1cnnc1C1CCN(C(=O)c2ccc3c(c2)OCO3)CC1 +469445,CCn1cnnc1C1CCN(C(=O)c2ccc3c(c2)OCO3)CC1,329.16082,[M+H]+,60.0,val,CCn1cnnc1C1CCN(C(=O)c2ccc3c(c2)OCO3)CC1 +469446,CCn1cnnc1C1CCN(C(=O)c2ccc3c(c2)OCO3)CC1,329.16082,[M+H]+,20.0,val,CCn1cnnc1C1CCN(C(=O)c2ccc3c(c2)OCO3)CC1 +469447,CCOc1ncccc1C(=O)N1CCC(Oc2ccc(C)nn2)C1,329.16082,[M+H]+,20.0,val,CCOc1ncccc1C(=O)N1CCC(Oc2ccc(C)nn2)C1 +469448,CCOc1ncccc1C(=O)N1CCC(Oc2ccc(C)nn2)C1,329.16082,[M+H]+,20.0,val,CCOc1ncccc1C(=O)N1CCC(Oc2ccc(C)nn2)C1 +469449,CCOc1ncccc1C(=O)N1CCC(Oc2ccc(C)nn2)C1,329.16082,[M+H]+,30.0,val,CCOc1ncccc1C(=O)N1CCC(Oc2ccc(C)nn2)C1 +469450,CCOc1ncccc1C(=O)N1CCC(Oc2ccc(C)nn2)C1,329.16082,[M+H]+,60.0,val,CCOc1ncccc1C(=O)N1CCC(Oc2ccc(C)nn2)C1 +469451,CCOc1ncccc1C(=O)N1CCC(Oc2ccc(C)nn2)C1,329.16082,[M+H]+,15.0,val,CCOc1ncccc1C(=O)N1CCC(Oc2ccc(C)nn2)C1 +469452,CCOc1ncccc1C(=O)N1CCC(Oc2ccc(C)nn2)C1,329.16082,[M+H]+,20.0,val,CCOc1ncccc1C(=O)N1CCC(Oc2ccc(C)nn2)C1 +469453,CCOc1ncccc1C(=O)N1CCC(Oc2ccc(C)nn2)C1,329.16082,[M+H]+,60.0,val,CCOc1ncccc1C(=O)N1CCC(Oc2ccc(C)nn2)C1 +469454,CCOc1ncccc1C(=O)N1CCC(Oc2ccc(C)nn2)C1,329.16082,[M+H]+,20.0,val,CCOc1ncccc1C(=O)N1CCC(Oc2ccc(C)nn2)C1 +469455,O=C(Nc1ccc2c(c1)OCO2)N1CCC(Cn2cccn2)CC1,329.16082,[M+H]+,20.0,val,O=C(Nc1ccc2c(c1)OCO2)N1CCC(Cn2cccn2)CC1 +469456,O=C(Nc1ccc2c(c1)OCO2)N1CCC(Cn2cccn2)CC1,329.16082,[M+H]+,20.0,val,O=C(Nc1ccc2c(c1)OCO2)N1CCC(Cn2cccn2)CC1 +469457,O=C(Nc1ccc2c(c1)OCO2)N1CCC(Cn2cccn2)CC1,329.16082,[M+H]+,60.0,val,O=C(Nc1ccc2c(c1)OCO2)N1CCC(Cn2cccn2)CC1 +469458,O=C(Nc1ccc2c(c1)OCO2)N1CCC(Cn2cccn2)CC1,329.16082,[M+H]+,30.0,val,O=C(Nc1ccc2c(c1)OCO2)N1CCC(Cn2cccn2)CC1 +469459,O=C(Nc1ccc2c(c1)OCO2)N1CCC(Cn2cccn2)CC1,329.16082,[M+H]+,20.0,val,O=C(Nc1ccc2c(c1)OCO2)N1CCC(Cn2cccn2)CC1 +469460,O=C(Nc1ccc2c(c1)OCO2)N1CCC(Cn2cccn2)CC1,329.16082,[M+H]+,60.0,val,O=C(Nc1ccc2c(c1)OCO2)N1CCC(Cn2cccn2)CC1 +469461,O=C(Nc1ccc2c(c1)OCO2)N1CCC(Cn2cccn2)CC1,329.16082,[M+H]+,30.0,val,O=C(Nc1ccc2c(c1)OCO2)N1CCC(Cn2cccn2)CC1 +469462,O=C(Nc1ccc2c(c1)OCO2)N1CCC(Cn2cccn2)CC1,329.16082,[M+H]+,20.0,val,O=C(Nc1ccc2c(c1)OCO2)N1CCC(Cn2cccn2)CC1 +469463,O=C(Nc1ccc2c(c1)OCO2)N1CCC(Cn2cccn2)CC1,351.14276,[M+Na]+,20.0,val,O=C(Nc1ccc2c(c1)OCO2)N1CCC(Cn2cccn2)CC1 +469464,O=C(Nc1ccc2c(c1)OCO2)N1CCC(Cn2cccn2)CC1,351.14276,[M+Na]+,20.0,val,O=C(Nc1ccc2c(c1)OCO2)N1CCC(Cn2cccn2)CC1 +469465,O=C(Nc1ccc2c(c1)OCO2)N1CCC(Cn2cccn2)CC1,351.14276,[M+Na]+,60.0,val,O=C(Nc1ccc2c(c1)OCO2)N1CCC(Cn2cccn2)CC1 +469466,O=C(Nc1ccc2c(c1)OCO2)N1CCC(Cn2cccn2)CC1,351.14276,[M+Na]+,30.0,val,O=C(Nc1ccc2c(c1)OCO2)N1CCC(Cn2cccn2)CC1 +469467,O=C(Nc1ccc2c(c1)OCO2)N1CCC(Cn2cccn2)CC1,351.14276,[M+Na]+,20.0,val,O=C(Nc1ccc2c(c1)OCO2)N1CCC(Cn2cccn2)CC1 +469468,Cc1cccc(OC2CCN(C(=O)c3cc4n(n3)CCCO4)C2)n1,329.16082,[M+H]+,20.0,val,Cc1cccc(OC2CCN(C(=O)c3cc4n(n3)CCCO4)C2)n1 +469469,Cc1cccc(OC2CCN(C(=O)c3cc4n(n3)CCCO4)C2)n1,329.16082,[M+H]+,20.0,val,Cc1cccc(OC2CCN(C(=O)c3cc4n(n3)CCCO4)C2)n1 +469470,Cc1cccc(OC2CCN(C(=O)c3cc4n(n3)CCCO4)C2)n1,329.16082,[M+H]+,60.0,val,Cc1cccc(OC2CCN(C(=O)c3cc4n(n3)CCCO4)C2)n1 +469471,Cc1cccc(OC2CCN(C(=O)c3cc4n(n3)CCCO4)C2)n1,329.16082,[M+H]+,30.0,val,Cc1cccc(OC2CCN(C(=O)c3cc4n(n3)CCCO4)C2)n1 +469472,Cc1cccc(OC2CCN(C(=O)c3cc4n(n3)CCCO4)C2)n1,329.16082,[M+H]+,20.0,val,Cc1cccc(OC2CCN(C(=O)c3cc4n(n3)CCCO4)C2)n1 +469473,Cc1cccc(OC2CCN(C(=O)c3cc4n(n3)CCCO4)C2)n1,329.16082,[M+H]+,20.0,val,Cc1cccc(OC2CCN(C(=O)c3cc4n(n3)CCCO4)C2)n1 +469474,Cc1cccc(OC2CCN(C(=O)c3cc4n(n3)CCCO4)C2)n1,329.16082,[M+H]+,60.0,val,Cc1cccc(OC2CCN(C(=O)c3cc4n(n3)CCCO4)C2)n1 +469475,Cc1cccc(OC2CCN(C(=O)c3cc4n(n3)CCCO4)C2)n1,329.16082,[M+H]+,30.0,val,Cc1cccc(OC2CCN(C(=O)c3cc4n(n3)CCCO4)C2)n1 +469476,Cc1ccc(OC2CCN(C(=O)c3cc(C4CC4)on3)CC2)nn1,329.16082,[M+H]+,20.0,val,Cc1ccc(OC2CCN(C(=O)c3cc(C4CC4)on3)CC2)nn1 +469477,Cc1ccc(OC2CCN(C(=O)c3cc(C4CC4)on3)CC2)nn1,329.16082,[M+H]+,20.0,val,Cc1ccc(OC2CCN(C(=O)c3cc(C4CC4)on3)CC2)nn1 +469478,Cc1ccc(OC2CCN(C(=O)c3cc(C4CC4)on3)CC2)nn1,329.16082,[M+H]+,60.0,val,Cc1ccc(OC2CCN(C(=O)c3cc(C4CC4)on3)CC2)nn1 +469479,Cc1ccc(OC2CCN(C(=O)c3cc(C4CC4)on3)CC2)nn1,329.16082,[M+H]+,15.0,val,Cc1ccc(OC2CCN(C(=O)c3cc(C4CC4)on3)CC2)nn1 +469480,Cc1ccc(OC2CCN(C(=O)c3cc(C4CC4)on3)CC2)nn1,329.16082,[M+H]+,20.0,val,Cc1ccc(OC2CCN(C(=O)c3cc(C4CC4)on3)CC2)nn1 +469481,Cc1ccc(OC2CCN(C(=O)c3cc(C4CC4)on3)CC2)nn1,329.16082,[M+H]+,15.0,val,Cc1ccc(OC2CCN(C(=O)c3cc(C4CC4)on3)CC2)nn1 +469482,Cc1ccc(OC2CCN(C(=O)c3cc(C4CC4)on3)CC2)nn1,329.16082,[M+H]+,20.0,val,Cc1ccc(OC2CCN(C(=O)c3cc(C4CC4)on3)CC2)nn1 +469483,Cc1ccc(OC2CCN(C(=O)c3cc(C4CC4)on3)CC2)nn1,329.16082,[M+H]+,60.0,val,Cc1ccc(OC2CCN(C(=O)c3cc(C4CC4)on3)CC2)nn1 +469484,COc1cc(=O)n(C)cc1C(=O)N(C)C1CN(c2ccccn2)C1,329.16082,[M+H]+,20.0,val,COc1cc(=O)n(C)cc1C(=O)N(C)C1CN(c2ccccn2)C1 +469485,COc1cc(=O)n(C)cc1C(=O)N(C)C1CN(c2ccccn2)C1,329.16082,[M+H]+,20.0,val,COc1cc(=O)n(C)cc1C(=O)N(C)C1CN(c2ccccn2)C1 +469486,COc1cc(=O)n(C)cc1C(=O)N(C)C1CN(c2ccccn2)C1,329.16082,[M+H]+,45.0,val,COc1cc(=O)n(C)cc1C(=O)N(C)C1CN(c2ccccn2)C1 +469487,COc1cc(=O)n(C)cc1C(=O)N(C)C1CN(c2ccccn2)C1,329.16082,[M+H]+,60.0,val,COc1cc(=O)n(C)cc1C(=O)N(C)C1CN(c2ccccn2)C1 +469488,COc1cc(=O)n(C)cc1C(=O)N(C)C1CN(c2ccccn2)C1,329.16082,[M+H]+,20.0,val,COc1cc(=O)n(C)cc1C(=O)N(C)C1CN(c2ccccn2)C1 +469489,COc1cccc(CNC(=O)c2cc(N3CCOCC3)ncn2)c1,329.16082,[M+H]+,20.0,val,COc1cccc(CNC(=O)c2cc(N3CCOCC3)ncn2)c1 +469490,COc1cccc(CNC(=O)c2cc(N3CCOCC3)ncn2)c1,329.16082,[M+H]+,20.0,val,COc1cccc(CNC(=O)c2cc(N3CCOCC3)ncn2)c1 +469491,COc1cccc(CNC(=O)c2cc(N3CCOCC3)ncn2)c1,329.16082,[M+H]+,60.0,val,COc1cccc(CNC(=O)c2cc(N3CCOCC3)ncn2)c1 +469492,COc1cccc(CNC(=O)c2cc(N3CCOCC3)ncn2)c1,329.16082,[M+H]+,30.0,val,COc1cccc(CNC(=O)c2cc(N3CCOCC3)ncn2)c1 +469493,COc1cccc(CNC(=O)c2cc(N3CCOCC3)ncn2)c1,329.16082,[M+H]+,20.0,val,COc1cccc(CNC(=O)c2cc(N3CCOCC3)ncn2)c1 +469494,COc1cccc(CNC(=O)c2cc(N3CCOCC3)ncn2)c1,329.16082,[M+H]+,60.0,val,COc1cccc(CNC(=O)c2cc(N3CCOCC3)ncn2)c1 +469495,COc1cccc(CNC(=O)c2cc(N3CCOCC3)ncn2)c1,329.16082,[M+H]+,30.0,val,COc1cccc(CNC(=O)c2cc(N3CCOCC3)ncn2)c1 +469496,COc1cccc(CNC(=O)c2cc(N3CCOCC3)ncn2)c1,329.16082,[M+H]+,20.0,val,COc1cccc(CNC(=O)c2cc(N3CCOCC3)ncn2)c1 +469497,Cc1cc(N2CCC(NC(=O)c3ccc4c(c3)OCO4)CC2)n[nH]1,329.16082,[M+H]+,20.0,val,Cc1cc(N2CCC(NC(=O)c3ccc4c(c3)OCO4)CC2)n[nH]1 +469498,Cc1cc(N2CCC(NC(=O)c3ccc4c(c3)OCO4)CC2)n[nH]1,329.16082,[M+H]+,20.0,val,Cc1cc(N2CCC(NC(=O)c3ccc4c(c3)OCO4)CC2)n[nH]1 +469499,Cc1cc(N2CCC(NC(=O)c3ccc4c(c3)OCO4)CC2)n[nH]1,329.16082,[M+H]+,60.0,val,Cc1cc(N2CCC(NC(=O)c3ccc4c(c3)OCO4)CC2)n[nH]1 +469500,Cc1cc(N2CCC(NC(=O)c3ccc4c(c3)OCO4)CC2)n[nH]1,329.16082,[M+H]+,30.0,val,Cc1cc(N2CCC(NC(=O)c3ccc4c(c3)OCO4)CC2)n[nH]1 +469501,Cc1cc(N2CCC(NC(=O)c3ccc4c(c3)OCO4)CC2)n[nH]1,329.16082,[M+H]+,20.0,val,Cc1cc(N2CCC(NC(=O)c3ccc4c(c3)OCO4)CC2)n[nH]1 +469502,Cc1cc(N2CCC(NC(=O)c3ccc4c(c3)OCO4)CC2)n[nH]1,329.16082,[M+H]+,30.0,val,Cc1cc(N2CCC(NC(=O)c3ccc4c(c3)OCO4)CC2)n[nH]1 +469503,Cc1cc(N2CCC(NC(=O)c3ccc4c(c3)OCO4)CC2)n[nH]1,329.16082,[M+H]+,60.0,val,Cc1cc(N2CCC(NC(=O)c3ccc4c(c3)OCO4)CC2)n[nH]1 +469504,Cc1cc(N2CCC(NC(=O)c3ccc4c(c3)OCO4)CC2)n[nH]1,329.16082,[M+H]+,20.0,val,Cc1cc(N2CCC(NC(=O)c3ccc4c(c3)OCO4)CC2)n[nH]1 +469505,CC(=O)N1CCC(C(=O)NCc2nccnc2-c2ccco2)CC1,329.16082,[M+H]+,20.0,val,CC(=O)N1CCC(C(=O)NCc2nccnc2-c2ccco2)CC1 +469506,CC(=O)N1CCC(C(=O)NCc2nccnc2-c2ccco2)CC1,329.16082,[M+H]+,20.0,val,CC(=O)N1CCC(C(=O)NCc2nccnc2-c2ccco2)CC1 +469507,CC(=O)N1CCC(C(=O)NCc2nccnc2-c2ccco2)CC1,329.16082,[M+H]+,60.0,val,CC(=O)N1CCC(C(=O)NCc2nccnc2-c2ccco2)CC1 +469508,CC(=O)N1CCC(C(=O)NCc2nccnc2-c2ccco2)CC1,329.16082,[M+H]+,30.0,val,CC(=O)N1CCC(C(=O)NCc2nccnc2-c2ccco2)CC1 +469509,CC(=O)N1CCC(C(=O)NCc2nccnc2-c2ccco2)CC1,329.16082,[M+H]+,20.0,val,CC(=O)N1CCC(C(=O)NCc2nccnc2-c2ccco2)CC1 +469510,CC(=O)N1CCC(C(=O)NCc2nccnc2-c2ccco2)CC1,329.16082,[M+H]+,30.0,val,CC(=O)N1CCC(C(=O)NCc2nccnc2-c2ccco2)CC1 +469511,CC(=O)N1CCC(C(=O)NCc2nccnc2-c2ccco2)CC1,329.16082,[M+H]+,60.0,val,CC(=O)N1CCC(C(=O)NCc2nccnc2-c2ccco2)CC1 +469512,CC(=O)N1CCC(C(=O)NCc2nccnc2-c2ccco2)CC1,329.16082,[M+H]+,20.0,val,CC(=O)N1CCC(C(=O)NCc2nccnc2-c2ccco2)CC1 +469513,Cn1nc(CNC(=O)Nc2ccc3c(c2)OCO3)c2c1CCCC2,329.16082,[M+H]+,20.0,val,Cn1nc(CNC(=O)Nc2ccc3c(c2)OCO3)c2c1CCCC2 +469514,Cn1nc(CNC(=O)Nc2ccc3c(c2)OCO3)c2c1CCCC2,329.16082,[M+H]+,20.0,val,Cn1nc(CNC(=O)Nc2ccc3c(c2)OCO3)c2c1CCCC2 +469515,Cn1nc(CNC(=O)Nc2ccc3c(c2)OCO3)c2c1CCCC2,329.16082,[M+H]+,30.0,val,Cn1nc(CNC(=O)Nc2ccc3c(c2)OCO3)c2c1CCCC2 +469516,Cn1nc(CNC(=O)Nc2ccc3c(c2)OCO3)c2c1CCCC2,329.16082,[M+H]+,60.0,val,Cn1nc(CNC(=O)Nc2ccc3c(c2)OCO3)c2c1CCCC2 +469517,Cn1nc(CNC(=O)Nc2ccc3c(c2)OCO3)c2c1CCCC2,329.16082,[M+H]+,15.0,val,Cn1nc(CNC(=O)Nc2ccc3c(c2)OCO3)c2c1CCCC2 +469518,Cn1nc(CNC(=O)Nc2ccc3c(c2)OCO3)c2c1CCCC2,329.16082,[M+H]+,20.0,val,Cn1nc(CNC(=O)Nc2ccc3c(c2)OCO3)c2c1CCCC2 +469519,Cn1nc(CNC(=O)Nc2ccc3c(c2)OCO3)c2c1CCCC2,329.16082,[M+H]+,60.0,val,Cn1nc(CNC(=O)Nc2ccc3c(c2)OCO3)c2c1CCCC2 +469520,Cn1nc(CNC(=O)Nc2ccc3c(c2)OCO3)c2c1CCCC2,329.16082,[M+H]+,20.0,val,Cn1nc(CNC(=O)Nc2ccc3c(c2)OCO3)c2c1CCCC2 +469521,COc1ccc(OC)c2c1cc(C(=O)NCCn1ccnc1)n2C,329.16082,[M+H]+,20.0,val,COc1ccc(OC)c2c1cc(C(=O)NCCn1ccnc1)n2C +469522,COc1ccc(OC)c2c1cc(C(=O)NCCn1ccnc1)n2C,329.16082,[M+H]+,20.0,val,COc1ccc(OC)c2c1cc(C(=O)NCCn1ccnc1)n2C +469523,COc1ccc(OC)c2c1cc(C(=O)NCCn1ccnc1)n2C,329.16082,[M+H]+,30.0,val,COc1ccc(OC)c2c1cc(C(=O)NCCn1ccnc1)n2C +469524,COc1ccc(OC)c2c1cc(C(=O)NCCn1ccnc1)n2C,329.16082,[M+H]+,60.0,val,COc1ccc(OC)c2c1cc(C(=O)NCCn1ccnc1)n2C +469525,COc1ccc(OC)c2c1cc(C(=O)NCCn1ccnc1)n2C,329.16082,[M+H]+,15.0,val,COc1ccc(OC)c2c1cc(C(=O)NCCn1ccnc1)n2C +469526,COc1ccc(OC)c2c1cc(C(=O)NCCn1ccnc1)n2C,329.16082,[M+H]+,20.0,val,COc1ccc(OC)c2c1cc(C(=O)NCCn1ccnc1)n2C +469527,COc1ccc(OC)c2c1cc(C(=O)NCCn1ccnc1)n2C,329.16082,[M+H]+,60.0,val,COc1ccc(OC)c2c1cc(C(=O)NCCn1ccnc1)n2C +469528,COc1ccc(OC)c2c1cc(C(=O)NCCn1ccnc1)n2C,329.16082,[M+H]+,20.0,val,COc1ccc(OC)c2c1cc(C(=O)NCCn1ccnc1)n2C +469529,Cc1noc(CNC(=O)COc2cccc3c2ccn3C(C)C)n1,329.16082,[M+H]+,20.0,val,Cc1noc(CNC(=O)COc2cccc3c2ccn3C(C)C)n1 +469530,Cc1noc(CNC(=O)COc2cccc3c2ccn3C(C)C)n1,329.16082,[M+H]+,20.0,val,Cc1noc(CNC(=O)COc2cccc3c2ccn3C(C)C)n1 +469531,Cc1noc(CNC(=O)COc2cccc3c2ccn3C(C)C)n1,329.16082,[M+H]+,60.0,val,Cc1noc(CNC(=O)COc2cccc3c2ccn3C(C)C)n1 +469532,Cc1noc(CNC(=O)COc2cccc3c2ccn3C(C)C)n1,329.16082,[M+H]+,30.0,val,Cc1noc(CNC(=O)COc2cccc3c2ccn3C(C)C)n1 +469533,Cc1noc(CNC(=O)COc2cccc3c2ccn3C(C)C)n1,329.16082,[M+H]+,20.0,val,Cc1noc(CNC(=O)COc2cccc3c2ccn3C(C)C)n1 +469534,CCOC(=O)Cc1ccc(NC(=O)N2CCc3nc[nH]c3C2)cc1,329.16082,[M+H]+,20.0,val,CCOC(=O)Cc1ccc(NC(=O)N2CCc3nc[nH]c3C2)cc1 +469535,CCOC(=O)Cc1ccc(NC(=O)N2CCc3nc[nH]c3C2)cc1,329.16082,[M+H]+,20.0,val,CCOC(=O)Cc1ccc(NC(=O)N2CCc3nc[nH]c3C2)cc1 +469536,CCOC(=O)Cc1ccc(NC(=O)N2CCc3nc[nH]c3C2)cc1,329.16082,[M+H]+,60.0,val,CCOC(=O)Cc1ccc(NC(=O)N2CCc3nc[nH]c3C2)cc1 +469537,CCOC(=O)Cc1ccc(NC(=O)N2CCc3nc[nH]c3C2)cc1,329.16082,[M+H]+,30.0,val,CCOC(=O)Cc1ccc(NC(=O)N2CCc3nc[nH]c3C2)cc1 +469538,CCOC(=O)Cc1ccc(NC(=O)N2CCc3nc[nH]c3C2)cc1,329.16082,[M+H]+,20.0,val,CCOC(=O)Cc1ccc(NC(=O)N2CCc3nc[nH]c3C2)cc1 +469539,Cc1noc(C)c1CCC(=O)NCc1ccc(-c2ccnn2C)o1,329.16082,[M+H]+,20.0,val,Cc1noc(C)c1CCC(=O)NCc1ccc(-c2ccnn2C)o1 +469540,Cc1noc(C)c1CCC(=O)NCc1ccc(-c2ccnn2C)o1,329.16082,[M+H]+,20.0,val,Cc1noc(C)c1CCC(=O)NCc1ccc(-c2ccnn2C)o1 +469541,Cc1noc(C)c1CCC(=O)NCc1ccc(-c2ccnn2C)o1,329.16082,[M+H]+,60.0,val,Cc1noc(C)c1CCC(=O)NCc1ccc(-c2ccnn2C)o1 +469542,Cc1noc(C)c1CCC(=O)NCc1ccc(-c2ccnn2C)o1,329.16082,[M+H]+,30.0,val,Cc1noc(C)c1CCC(=O)NCc1ccc(-c2ccnn2C)o1 +469543,Cc1noc(C)c1CCC(=O)NCc1ccc(-c2ccnn2C)o1,329.16082,[M+H]+,20.0,val,Cc1noc(C)c1CCC(=O)NCc1ccc(-c2ccnn2C)o1 +469544,Cc1noc(C)c1CCC(=O)NCc1ccc(-c2ccnn2C)o1,329.16082,[M+H]+,30.0,val,Cc1noc(C)c1CCC(=O)NCc1ccc(-c2ccnn2C)o1 +469545,Cc1noc(C)c1CCC(=O)NCc1ccc(-c2ccnn2C)o1,329.16082,[M+H]+,60.0,val,Cc1noc(C)c1CCC(=O)NCc1ccc(-c2ccnn2C)o1 +469546,Cc1noc(C)c1CCC(=O)NCc1ccc(-c2ccnn2C)o1,329.16082,[M+H]+,20.0,val,Cc1noc(C)c1CCC(=O)NCc1ccc(-c2ccnn2C)o1 +469547,COc1nccnc1OC1CCCN(C(=O)Cc2cccnc2)C1,329.16082,[M+H]+,20.0,val,COc1nccnc1OC1CCCN(C(=O)Cc2cccnc2)C1 +469548,COc1nccnc1OC1CCCN(C(=O)Cc2cccnc2)C1,329.16082,[M+H]+,20.0,val,COc1nccnc1OC1CCCN(C(=O)Cc2cccnc2)C1 +469549,COc1nccnc1OC1CCCN(C(=O)Cc2cccnc2)C1,329.16082,[M+H]+,30.0,val,COc1nccnc1OC1CCCN(C(=O)Cc2cccnc2)C1 +469550,COc1nccnc1OC1CCCN(C(=O)Cc2cccnc2)C1,329.16082,[M+H]+,60.0,val,COc1nccnc1OC1CCCN(C(=O)Cc2cccnc2)C1 +469551,COc1nccnc1OC1CCCN(C(=O)Cc2cccnc2)C1,329.16082,[M+H]+,15.0,val,COc1nccnc1OC1CCCN(C(=O)Cc2cccnc2)C1 +469552,COc1nccnc1OC1CCCN(C(=O)Cc2cccnc2)C1,329.16082,[M+H]+,20.0,val,COc1nccnc1OC1CCCN(C(=O)Cc2cccnc2)C1 +469553,COc1nccnc1OC1CCCN(C(=O)Cc2cccnc2)C1,329.16082,[M+H]+,60.0,val,COc1nccnc1OC1CCCN(C(=O)Cc2cccnc2)C1 +469554,COc1nccnc1OC1CCCN(C(=O)Cc2cccnc2)C1,329.16082,[M+H]+,20.0,val,COc1nccnc1OC1CCCN(C(=O)Cc2cccnc2)C1 +469555,CC(C)Oc1ccc(C(=O)NCCNC(=O)c2cnccn2)cc1,329.16082,[M+H]+,20.0,val,CC(C)Oc1ccc(C(=O)NCCNC(=O)c2cnccn2)cc1 +469556,CC(C)Oc1ccc(C(=O)NCCNC(=O)c2cnccn2)cc1,329.16082,[M+H]+,20.0,val,CC(C)Oc1ccc(C(=O)NCCNC(=O)c2cnccn2)cc1 +469557,CC(C)Oc1ccc(C(=O)NCCNC(=O)c2cnccn2)cc1,329.16082,[M+H]+,60.0,val,CC(C)Oc1ccc(C(=O)NCCNC(=O)c2cnccn2)cc1 +469558,CC(C)Oc1ccc(C(=O)NCCNC(=O)c2cnccn2)cc1,329.16082,[M+H]+,30.0,val,CC(C)Oc1ccc(C(=O)NCCNC(=O)c2cnccn2)cc1 +469559,CC(C)Oc1ccc(C(=O)NCCNC(=O)c2cnccn2)cc1,329.16082,[M+H]+,20.0,val,CC(C)Oc1ccc(C(=O)NCCNC(=O)c2cnccn2)cc1 +469560,CC(C)Oc1ccc(C(=O)NCCNC(=O)c2cnccn2)cc1,329.16082,[M+H]+,60.0,val,CC(C)Oc1ccc(C(=O)NCCNC(=O)c2cnccn2)cc1 +469561,CC(C)Oc1ccc(C(=O)NCCNC(=O)c2cnccn2)cc1,329.16082,[M+H]+,30.0,val,CC(C)Oc1ccc(C(=O)NCCNC(=O)c2cnccn2)cc1 +469562,CC(C)Oc1ccc(C(=O)NCCNC(=O)c2cnccn2)cc1,329.16082,[M+H]+,20.0,val,CC(C)Oc1ccc(C(=O)NCCNC(=O)c2cnccn2)cc1 +469563,Cc1c(C(=O)N[C@@H](CCCNC(N)=O)C(=O)O)sc(-c2ccccc2)n1,375.11325,[M-H]-,20.0,val,Cc1nc(-c2ccccc2)sc1C(=O)N[C@@H](CCCNC(N)=O)C(=O)O +469564,Cc1c(C(=O)N[C@@H](CCCNC(N)=O)C(=O)O)sc(-c2ccccc2)n1,375.11325,[M-H]-,20.0,val,Cc1nc(-c2ccccc2)sc1C(=O)N[C@@H](CCCNC(N)=O)C(=O)O +469565,Cc1c(C(=O)N[C@@H](CCCNC(N)=O)C(=O)O)sc(-c2ccccc2)n1,375.11325,[M-H]-,60.0,val,Cc1nc(-c2ccccc2)sc1C(=O)N[C@@H](CCCNC(N)=O)C(=O)O +469566,Cc1c(C(=O)N[C@@H](CCCNC(N)=O)C(=O)O)sc(-c2ccccc2)n1,375.11325,[M-H]-,30.0,val,Cc1nc(-c2ccccc2)sc1C(=O)N[C@@H](CCCNC(N)=O)C(=O)O +469567,Cc1c(C(=O)N[C@@H](CCCNC(N)=O)C(=O)O)sc(-c2ccccc2)n1,375.11325,[M-H]-,20.0,val,Cc1nc(-c2ccccc2)sc1C(=O)N[C@@H](CCCNC(N)=O)C(=O)O +469568,Cc1c(C(=O)N[C@@H](CCCNC(N)=O)C(=O)O)sc(-c2ccccc2)n1,375.11325,[M-H]-,60.0,val,Cc1nc(-c2ccccc2)sc1C(=O)N[C@@H](CCCNC(N)=O)C(=O)O +469569,Cc1c(C(=O)N[C@@H](CCCNC(N)=O)C(=O)O)sc(-c2ccccc2)n1,375.11325,[M-H]-,30.0,val,Cc1nc(-c2ccccc2)sc1C(=O)N[C@@H](CCCNC(N)=O)C(=O)O +469570,Cc1c(C(=O)N[C@@H](CCCNC(N)=O)C(=O)O)sc(-c2ccccc2)n1,375.11325,[M-H]-,20.0,val,Cc1nc(-c2ccccc2)sc1C(=O)N[C@@H](CCCNC(N)=O)C(=O)O +469571,NC(=O)NCCC[C@@H](NC(=O)Cc1csc(-c2ccccc2)n1)C(=O)O,375.11325,[M-H]-,20.0,val,NC(=O)NCCC[C@@H](NC(=O)Cc1csc(-c2ccccc2)n1)C(=O)O +469572,NC(=O)NCCC[C@@H](NC(=O)Cc1csc(-c2ccccc2)n1)C(=O)O,375.11325,[M-H]-,20.0,val,NC(=O)NCCC[C@@H](NC(=O)Cc1csc(-c2ccccc2)n1)C(=O)O +469573,NC(=O)NCCC[C@@H](NC(=O)Cc1csc(-c2ccccc2)n1)C(=O)O,375.11325,[M-H]-,60.0,val,NC(=O)NCCC[C@@H](NC(=O)Cc1csc(-c2ccccc2)n1)C(=O)O +469574,NC(=O)NCCC[C@@H](NC(=O)Cc1csc(-c2ccccc2)n1)C(=O)O,375.11325,[M-H]-,30.0,val,NC(=O)NCCC[C@@H](NC(=O)Cc1csc(-c2ccccc2)n1)C(=O)O +469575,NC(=O)NCCC[C@@H](NC(=O)Cc1csc(-c2ccccc2)n1)C(=O)O,375.11325,[M-H]-,20.0,val,NC(=O)NCCC[C@@H](NC(=O)Cc1csc(-c2ccccc2)n1)C(=O)O +469576,NC(=O)NCCC[C@@H](NC(=O)Cc1csc(-c2ccccc2)n1)C(=O)O,375.11325,[M-H]-,60.0,val,NC(=O)NCCC[C@@H](NC(=O)Cc1csc(-c2ccccc2)n1)C(=O)O +469577,NC(=O)NCCC[C@@H](NC(=O)Cc1csc(-c2ccccc2)n1)C(=O)O,375.11325,[M-H]-,30.0,val,NC(=O)NCCC[C@@H](NC(=O)Cc1csc(-c2ccccc2)n1)C(=O)O +469578,NC(=O)NCCC[C@@H](NC(=O)Cc1csc(-c2ccccc2)n1)C(=O)O,375.11325,[M-H]-,20.0,val,NC(=O)NCCC[C@@H](NC(=O)Cc1csc(-c2ccccc2)n1)C(=O)O +469579,Cc1c(C(=O)N[C@@H](CCCNC(N)=O)C(=O)O)sc(-c2ccccc2)n1,377.1278,[M+H]+,20.0,val,Cc1nc(-c2ccccc2)sc1C(=O)N[C@@H](CCCNC(N)=O)C(=O)O +469580,Cc1c(C(=O)N[C@@H](CCCNC(N)=O)C(=O)O)sc(-c2ccccc2)n1,377.1278,[M+H]+,20.0,val,Cc1nc(-c2ccccc2)sc1C(=O)N[C@@H](CCCNC(N)=O)C(=O)O +469581,Cc1c(C(=O)N[C@@H](CCCNC(N)=O)C(=O)O)sc(-c2ccccc2)n1,377.1278,[M+H]+,60.0,val,Cc1nc(-c2ccccc2)sc1C(=O)N[C@@H](CCCNC(N)=O)C(=O)O +469582,Cc1c(C(=O)N[C@@H](CCCNC(N)=O)C(=O)O)sc(-c2ccccc2)n1,377.1278,[M+H]+,15.0,val,Cc1nc(-c2ccccc2)sc1C(=O)N[C@@H](CCCNC(N)=O)C(=O)O +469583,Cc1c(C(=O)N[C@@H](CCCNC(N)=O)C(=O)O)sc(-c2ccccc2)n1,377.1278,[M+H]+,20.0,val,Cc1nc(-c2ccccc2)sc1C(=O)N[C@@H](CCCNC(N)=O)C(=O)O +469584,Cc1c(C(=O)N[C@@H](CCCNC(N)=O)C(=O)O)sc(-c2ccccc2)n1,377.1278,[M+H]+,60.0,val,Cc1nc(-c2ccccc2)sc1C(=O)N[C@@H](CCCNC(N)=O)C(=O)O +469585,Cc1c(C(=O)N[C@@H](CCCNC(N)=O)C(=O)O)sc(-c2ccccc2)n1,377.1278,[M+H]+,15.0,val,Cc1nc(-c2ccccc2)sc1C(=O)N[C@@H](CCCNC(N)=O)C(=O)O +469586,Cc1c(C(=O)N[C@@H](CCCNC(N)=O)C(=O)O)sc(-c2ccccc2)n1,377.1278,[M+H]+,20.0,val,Cc1nc(-c2ccccc2)sc1C(=O)N[C@@H](CCCNC(N)=O)C(=O)O +469587,NC(=O)NCCC[C@@H](NC(=O)Cc1csc(-c2ccccc2)n1)C(=O)O,377.1278,[M+H]+,20.0,val,NC(=O)NCCC[C@@H](NC(=O)Cc1csc(-c2ccccc2)n1)C(=O)O +469588,NC(=O)NCCC[C@@H](NC(=O)Cc1csc(-c2ccccc2)n1)C(=O)O,377.1278,[M+H]+,20.0,val,NC(=O)NCCC[C@@H](NC(=O)Cc1csc(-c2ccccc2)n1)C(=O)O +469589,NC(=O)NCCC[C@@H](NC(=O)Cc1csc(-c2ccccc2)n1)C(=O)O,377.1278,[M+H]+,60.0,val,NC(=O)NCCC[C@@H](NC(=O)Cc1csc(-c2ccccc2)n1)C(=O)O +469590,NC(=O)NCCC[C@@H](NC(=O)Cc1csc(-c2ccccc2)n1)C(=O)O,377.1278,[M+H]+,30.0,val,NC(=O)NCCC[C@@H](NC(=O)Cc1csc(-c2ccccc2)n1)C(=O)O +469591,NC(=O)NCCC[C@@H](NC(=O)Cc1csc(-c2ccccc2)n1)C(=O)O,377.1278,[M+H]+,20.0,val,NC(=O)NCCC[C@@H](NC(=O)Cc1csc(-c2ccccc2)n1)C(=O)O +469592,NC(=O)NCCC[C@@H](NC(=O)Cc1csc(-c2ccccc2)n1)C(=O)O,377.1278,[M+H]+,60.0,val,NC(=O)NCCC[C@@H](NC(=O)Cc1csc(-c2ccccc2)n1)C(=O)O +469593,NC(=O)NCCC[C@@H](NC(=O)Cc1csc(-c2ccccc2)n1)C(=O)O,377.1278,[M+H]+,30.0,val,NC(=O)NCCC[C@@H](NC(=O)Cc1csc(-c2ccccc2)n1)C(=O)O +469594,NC(=O)NCCC[C@@H](NC(=O)Cc1csc(-c2ccccc2)n1)C(=O)O,377.1278,[M+H]+,20.0,val,NC(=O)NCCC[C@@H](NC(=O)Cc1csc(-c2ccccc2)n1)C(=O)O +469595,CCn1c(SC(C)C)nnc1-c1cc(-c2ccccc2)sc1N,345.12021,[M+H]+,20.0,val,CCn1c(SC(C)C)nnc1-c1cc(-c2ccccc2)sc1N +469596,CCn1c(SC(C)C)nnc1-c1cc(-c2ccccc2)sc1N,345.12021,[M+H]+,20.0,val,CCn1c(SC(C)C)nnc1-c1cc(-c2ccccc2)sc1N +469597,CCn1c(SC(C)C)nnc1-c1cc(-c2ccccc2)sc1N,345.12021,[M+H]+,45.0,val,CCn1c(SC(C)C)nnc1-c1cc(-c2ccccc2)sc1N +469598,CCn1c(SC(C)C)nnc1-c1cc(-c2ccccc2)sc1N,345.12021,[M+H]+,60.0,val,CCn1c(SC(C)C)nnc1-c1cc(-c2ccccc2)sc1N +469599,CCn1c(SC(C)C)nnc1-c1cc(-c2ccccc2)sc1N,345.12021,[M+H]+,20.0,val,CCn1c(SC(C)C)nnc1-c1cc(-c2ccccc2)sc1N +469600,CCn1c(SC(C)C)nnc1-c1cc(-c2ccccc2)sc1N,345.12021,[M+H]+,60.0,val,CCn1c(SC(C)C)nnc1-c1cc(-c2ccccc2)sc1N +469601,CCn1c(SC(C)C)nnc1-c1cc(-c2ccccc2)sc1N,345.12021,[M+H]+,45.0,val,CCn1c(SC(C)C)nnc1-c1cc(-c2ccccc2)sc1N +469602,CCn1c(SC(C)C)nnc1-c1cc(-c2ccccc2)sc1N,345.12021,[M+H]+,20.0,val,CCn1c(SC(C)C)nnc1-c1cc(-c2ccccc2)sc1N +469603,O=C(CCc1nc(-c2cccs2)no1)N1CCC(Cn2ccnn2)CC1,417.13505,[M+FA]-,20.0,val,O=C(CCc1nc(-c2cccs2)no1)N1CCC(Cn2ccnn2)CC1 +469604,O=C(CCc1nc(-c2cccs2)no1)N1CCC(Cn2ccnn2)CC1,417.13505,[M+FA]-,20.0,val,O=C(CCc1nc(-c2cccs2)no1)N1CCC(Cn2ccnn2)CC1 +469605,O=C(CCc1nc(-c2cccs2)no1)N1CCC(Cn2ccnn2)CC1,417.13505,[M+FA]-,60.0,val,O=C(CCc1nc(-c2cccs2)no1)N1CCC(Cn2ccnn2)CC1 +469606,O=C(CCc1nc(-c2cccs2)no1)N1CCC(Cn2ccnn2)CC1,417.13505,[M+FA]-,15.0,val,O=C(CCc1nc(-c2cccs2)no1)N1CCC(Cn2ccnn2)CC1 +469607,O=C(CCc1nc(-c2cccs2)no1)N1CCC(Cn2ccnn2)CC1,417.13505,[M+FA]-,20.0,val,O=C(CCc1nc(-c2cccs2)no1)N1CCC(Cn2ccnn2)CC1 +469608,O=C(CCc1nc(-c2cccs2)no1)N1CCC(Cn2ccnn2)CC1,373.14412,[M+H]+,20.0,val,O=C(CCc1nc(-c2cccs2)no1)N1CCC(Cn2ccnn2)CC1 +469609,O=C(CCc1nc(-c2cccs2)no1)N1CCC(Cn2ccnn2)CC1,373.14412,[M+H]+,20.0,val,O=C(CCc1nc(-c2cccs2)no1)N1CCC(Cn2ccnn2)CC1 +469610,O=C(CCc1nc(-c2cccs2)no1)N1CCC(Cn2ccnn2)CC1,373.14412,[M+H]+,60.0,val,O=C(CCc1nc(-c2cccs2)no1)N1CCC(Cn2ccnn2)CC1 +469611,O=C(CCc1nc(-c2cccs2)no1)N1CCC(Cn2ccnn2)CC1,373.14412,[M+H]+,30.0,val,O=C(CCc1nc(-c2cccs2)no1)N1CCC(Cn2ccnn2)CC1 +469612,O=C(CCc1nc(-c2cccs2)no1)N1CCC(Cn2ccnn2)CC1,373.14412,[M+H]+,20.0,val,O=C(CCc1nc(-c2cccs2)no1)N1CCC(Cn2ccnn2)CC1 +469613,CC(C)(O)c1cc2c(s1)c(N1CCOCC1)nc(-c1cnc(N)nc1)n2,373.14412,[M+H]+,20.0,val,CC(C)(O)c1cc2nc(-c3cnc(N)nc3)nc(N3CCOCC3)c2s1 +469614,CC(C)(O)c1cc2c(s1)c(N1CCOCC1)nc(-c1cnc(N)nc1)n2,373.14412,[M+H]+,20.0,val,CC(C)(O)c1cc2nc(-c3cnc(N)nc3)nc(N3CCOCC3)c2s1 +469615,CC(C)(O)c1cc2c(s1)c(N1CCOCC1)nc(-c1cnc(N)nc1)n2,373.14412,[M+H]+,60.0,val,CC(C)(O)c1cc2nc(-c3cnc(N)nc3)nc(N3CCOCC3)c2s1 +469616,CC(C)(O)c1cc2c(s1)c(N1CCOCC1)nc(-c1cnc(N)nc1)n2,373.14412,[M+H]+,20.0,val,CC(C)(O)c1cc2nc(-c3cnc(N)nc3)nc(N3CCOCC3)c2s1 +469617,CC(C)(O)c1cc2c(s1)c(N1CCOCC1)nc(-c1cnc(N)nc1)n2,373.14412,[M+H]+,60.0,val,CC(C)(O)c1cc2nc(-c3cnc(N)nc3)nc(N3CCOCC3)c2s1 +469618,CC(C)(O)c1cc2c(s1)c(N1CCOCC1)nc(-c1cnc(N)nc1)n2,373.14412,[M+H]+,20.0,val,CC(C)(O)c1cc2nc(-c3cnc(N)nc3)nc(N3CCOCC3)c2s1 +469619,CCn1cc(S(=O)(=O)N2CCCn3nc(-c4ccncc4)cc3C2)cn1,417.13505,[M+FA]-,20.0,val,CCn1cc(S(=O)(=O)N2CCCn3nc(-c4ccncc4)cc3C2)cn1 +469620,CCn1cc(S(=O)(=O)N2CCCn3nc(-c4ccncc4)cc3C2)cn1,417.13505,[M+FA]-,60.0,val,CCn1cc(S(=O)(=O)N2CCCn3nc(-c4ccncc4)cc3C2)cn1 +469621,CCn1cc(S(=O)(=O)N2CCCn3nc(-c4ccncc4)cc3C2)cn1,417.13505,[M+FA]-,15.0,val,CCn1cc(S(=O)(=O)N2CCCn3nc(-c4ccncc4)cc3C2)cn1 +469622,CCn1cc(S(=O)(=O)N2CCCn3nc(-c4ccncc4)cc3C2)cn1,417.13505,[M+FA]-,20.0,val,CCn1cc(S(=O)(=O)N2CCCn3nc(-c4ccncc4)cc3C2)cn1 +469623,CCn1cc(S(=O)(=O)N2CCCn3nc(-c4ccncc4)cc3C2)cn1,373.14412,[M+H]+,20.0,val,CCn1cc(S(=O)(=O)N2CCCn3nc(-c4ccncc4)cc3C2)cn1 +469624,CCn1cc(S(=O)(=O)N2CCCn3nc(-c4ccncc4)cc3C2)cn1,373.14412,[M+H]+,20.0,val,CCn1cc(S(=O)(=O)N2CCCn3nc(-c4ccncc4)cc3C2)cn1 +469625,CCn1cc(S(=O)(=O)N2CCCn3nc(-c4ccncc4)cc3C2)cn1,373.14412,[M+H]+,60.0,val,CCn1cc(S(=O)(=O)N2CCCn3nc(-c4ccncc4)cc3C2)cn1 +469626,CCn1cc(S(=O)(=O)N2CCCn3nc(-c4ccncc4)cc3C2)cn1,373.14412,[M+H]+,20.0,val,CCn1cc(S(=O)(=O)N2CCCn3nc(-c4ccncc4)cc3C2)cn1 +469627,CCn1cc(S(=O)(=O)N2CCCn3nc(-c4ccncc4)cc3C2)cn1,373.14412,[M+H]+,60.0,val,CCn1cc(S(=O)(=O)N2CCCn3nc(-c4ccncc4)cc3C2)cn1 +469628,CCn1cc(S(=O)(=O)N2CCCn3nc(-c4ccncc4)cc3C2)cn1,373.14412,[M+H]+,20.0,val,CCn1cc(S(=O)(=O)N2CCCn3nc(-c4ccncc4)cc3C2)cn1 +469629,Cc1ccc(CNC(=O)c2nc(N3CCSCC3)c3cnn(C)c3n2)o1,373.14412,[M+H]+,20.0,val,Cc1ccc(CNC(=O)c2nc(N3CCSCC3)c3cnn(C)c3n2)o1 +469630,Cc1ccc(CNC(=O)c2nc(N3CCSCC3)c3cnn(C)c3n2)o1,373.14412,[M+H]+,20.0,val,Cc1ccc(CNC(=O)c2nc(N3CCSCC3)c3cnn(C)c3n2)o1 +469631,Cc1ccc(CNC(=O)c2nc(N3CCSCC3)c3cnn(C)c3n2)o1,373.14412,[M+H]+,60.0,val,Cc1ccc(CNC(=O)c2nc(N3CCSCC3)c3cnn(C)c3n2)o1 +469632,Cc1ccc(CNC(=O)c2nc(N3CCSCC3)c3cnn(C)c3n2)o1,373.14412,[M+H]+,30.0,val,Cc1ccc(CNC(=O)c2nc(N3CCSCC3)c3cnn(C)c3n2)o1 +469633,Cc1ccc(CNC(=O)c2nc(N3CCSCC3)c3cnn(C)c3n2)o1,373.14412,[M+H]+,20.0,val,Cc1ccc(CNC(=O)c2nc(N3CCSCC3)c3cnn(C)c3n2)o1 +469634,Cc1ccc(CNC(=O)c2nc(N3CCSCC3)c3cnn(C)c3n2)o1,373.14412,[M+H]+,20.0,val,Cc1ccc(CNC(=O)c2nc(N3CCSCC3)c3cnn(C)c3n2)o1 +469635,Cc1ccc(CNC(=O)c2nc(N3CCSCC3)c3cnn(C)c3n2)o1,373.14412,[M+H]+,60.0,val,Cc1ccc(CNC(=O)c2nc(N3CCSCC3)c3cnn(C)c3n2)o1 +469636,Cc1ccc(CNC(=O)c2nc(N3CCSCC3)c3cnn(C)c3n2)o1,373.14412,[M+H]+,30.0,val,Cc1ccc(CNC(=O)c2nc(N3CCSCC3)c3cnn(C)c3n2)o1 +469637,CCn1c([C@@H]2C[C@H](OC)CN2C(=O)c2cn3ccnc3cc2)n[nH]c1=O,355.15241,[M-H]-,20.0,val,CCn1c([C@@H]2C[C@H](OC)CN2C(=O)c2ccc3nccn3c2)n[nH]c1=O +469638,CCn1c([C@@H]2C[C@H](OC)CN2C(=O)c2cn3ccnc3cc2)n[nH]c1=O,355.15241,[M-H]-,20.0,val,CCn1c([C@@H]2C[C@H](OC)CN2C(=O)c2ccc3nccn3c2)n[nH]c1=O +469639,CCn1c([C@@H]2C[C@H](OC)CN2C(=O)c2cn3ccnc3cc2)n[nH]c1=O,355.15241,[M-H]-,60.0,val,CCn1c([C@@H]2C[C@H](OC)CN2C(=O)c2ccc3nccn3c2)n[nH]c1=O +469640,CCn1c([C@@H]2C[C@H](OC)CN2C(=O)c2cn3ccnc3cc2)n[nH]c1=O,355.15241,[M-H]-,15.0,val,CCn1c([C@@H]2C[C@H](OC)CN2C(=O)c2ccc3nccn3c2)n[nH]c1=O +469641,CCn1c([C@@H]2C[C@H](OC)CN2C(=O)c2cn3ccnc3cc2)n[nH]c1=O,355.15241,[M-H]-,20.0,val,CCn1c([C@@H]2C[C@H](OC)CN2C(=O)c2ccc3nccn3c2)n[nH]c1=O +469642,CCn1c([C@@H]2C[C@H](OC)CN2C(=O)c2cn3ccnc3cc2)n[nH]c1=O,401.15789,[M+FA]-,20.0,val,CCn1c([C@@H]2C[C@H](OC)CN2C(=O)c2ccc3nccn3c2)n[nH]c1=O +469643,CCn1c([C@@H]2C[C@H](OC)CN2C(=O)c2cn3ccnc3cc2)n[nH]c1=O,401.15789,[M+FA]-,20.0,val,CCn1c([C@@H]2C[C@H](OC)CN2C(=O)c2ccc3nccn3c2)n[nH]c1=O +469644,CCn1c([C@@H]2C[C@H](OC)CN2C(=O)c2cn3ccnc3cc2)n[nH]c1=O,401.15789,[M+FA]-,60.0,val,CCn1c([C@@H]2C[C@H](OC)CN2C(=O)c2ccc3nccn3c2)n[nH]c1=O +469645,CCn1c([C@@H]2C[C@H](OC)CN2C(=O)c2cn3ccnc3cc2)n[nH]c1=O,401.15789,[M+FA]-,15.0,val,CCn1c([C@@H]2C[C@H](OC)CN2C(=O)c2ccc3nccn3c2)n[nH]c1=O +469646,CCn1c([C@@H]2C[C@H](OC)CN2C(=O)c2cn3ccnc3cc2)n[nH]c1=O,401.15789,[M+FA]-,20.0,val,CCn1c([C@@H]2C[C@H](OC)CN2C(=O)c2ccc3nccn3c2)n[nH]c1=O +469647,CCn1c([C@@H]2C[C@H](OC)CN2C(=O)c2cn3ccnc3cc2)n[nH]c1=O,357.16697,[M+H]+,20.0,val,CCn1c([C@@H]2C[C@H](OC)CN2C(=O)c2ccc3nccn3c2)n[nH]c1=O +469648,CCn1c([C@@H]2C[C@H](OC)CN2C(=O)c2cn3ccnc3cc2)n[nH]c1=O,357.16697,[M+H]+,20.0,val,CCn1c([C@@H]2C[C@H](OC)CN2C(=O)c2ccc3nccn3c2)n[nH]c1=O +469649,CCn1c([C@@H]2C[C@H](OC)CN2C(=O)c2cn3ccnc3cc2)n[nH]c1=O,357.16697,[M+H]+,60.0,val,CCn1c([C@@H]2C[C@H](OC)CN2C(=O)c2ccc3nccn3c2)n[nH]c1=O +469650,CCn1c([C@@H]2C[C@H](OC)CN2C(=O)c2cn3ccnc3cc2)n[nH]c1=O,357.16697,[M+H]+,20.0,val,CCn1c([C@@H]2C[C@H](OC)CN2C(=O)c2ccc3nccn3c2)n[nH]c1=O +469651,CCn1c([C@@H]2C[C@H](OC)CN2C(=O)c2cn3ccnc3cc2)n[nH]c1=O,357.16697,[M+H]+,45.0,val,CCn1c([C@@H]2C[C@H](OC)CN2C(=O)c2ccc3nccn3c2)n[nH]c1=O +469652,CCn1c([C@@H]2C[C@H](OC)CN2C(=O)c2cn3ccnc3cc2)n[nH]c1=O,357.16697,[M+H]+,60.0,val,CCn1c([C@@H]2C[C@H](OC)CN2C(=O)c2ccc3nccn3c2)n[nH]c1=O +469653,CCn1c([C@@H]2C[C@H](OC)CN2C(=O)c2cn3ccnc3cc2)n[nH]c1=O,357.16697,[M+H]+,20.0,val,CCn1c([C@@H]2C[C@H](OC)CN2C(=O)c2ccc3nccn3c2)n[nH]c1=O +469654,CCn1c([C@@H]2C[C@H](OC)CN2C(=O)c2cn3ccnc3cc2)n[nH]c1=O,357.16697,[M+H]+,45.0,val,CCn1c([C@@H]2C[C@H](OC)CN2C(=O)c2ccc3nccn3c2)n[nH]c1=O +469655,COCc1noc(C2CCCCN2Cc2nc(-c3ccccn3)no2)n1,357.16697,[M+H]+,20.0,val,COCc1noc(C2CCCCN2Cc2nc(-c3ccccn3)no2)n1 +469656,COCc1noc(C2CCCCN2Cc2nc(-c3ccccn3)no2)n1,357.16697,[M+H]+,20.0,val,COCc1noc(C2CCCCN2Cc2nc(-c3ccccn3)no2)n1 +469657,COCc1noc(C2CCCCN2Cc2nc(-c3ccccn3)no2)n1,357.16697,[M+H]+,60.0,val,COCc1noc(C2CCCCN2Cc2nc(-c3ccccn3)no2)n1 +469658,COCc1noc(C2CCCCN2Cc2nc(-c3ccccn3)no2)n1,357.16697,[M+H]+,30.0,val,COCc1noc(C2CCCCN2Cc2nc(-c3ccccn3)no2)n1 +469659,COCc1noc(C2CCCCN2Cc2nc(-c3ccccn3)no2)n1,357.16697,[M+H]+,20.0,val,COCc1noc(C2CCCCN2Cc2nc(-c3ccccn3)no2)n1 +469660,Cc1cc(N2CC3CN(c4nccs4)CC3C2)n2nc(C)cc2n1,341.15429,[M+H]+,20.0,val,Cc1cc(N2CC3CN(c4nccs4)CC3C2)n2nc(C)cc2n1 +469661,Cc1cc(N2CC3CN(c4nccs4)CC3C2)n2nc(C)cc2n1,341.15429,[M+H]+,20.0,val,Cc1cc(N2CC3CN(c4nccs4)CC3C2)n2nc(C)cc2n1 +469662,Cc1cc(N2CC3CN(c4nccs4)CC3C2)n2nc(C)cc2n1,341.15429,[M+H]+,60.0,val,Cc1cc(N2CC3CN(c4nccs4)CC3C2)n2nc(C)cc2n1 +469663,Cc1cc(N2CC3CN(c4nccs4)CC3C2)n2nc(C)cc2n1,341.15429,[M+H]+,20.0,val,Cc1cc(N2CC3CN(c4nccs4)CC3C2)n2nc(C)cc2n1 +469664,Cc1cc(N2CC3CN(c4nccs4)CC3C2)n2nc(C)cc2n1,341.15429,[M+H]+,20.0,val,Cc1cc(N2CC3CN(c4nccs4)CC3C2)n2nc(C)cc2n1 +469665,Cc1cc(N2CC3CN(c4nccs4)CC3C2)n2nc(C)cc2n1,341.15429,[M+H]+,60.0,val,Cc1cc(N2CC3CN(c4nccs4)CC3C2)n2nc(C)cc2n1 +469666,CC(=O)O[C@@H]1c2c(occ2C)C(=O)[C@@]23O[C@@H]2CC[C@H](C)[C@@]13C,305.13835,[M+H]+,20.0,val,CC(=O)O[C@@H]1c2c(C)coc2C(=O)[C@@]23O[C@@H]2CC[C@H](C)[C@@]13C +469667,CC(=O)O[C@@H]1c2c(occ2C)C(=O)[C@@]23O[C@@H]2CC[C@H](C)[C@@]13C,305.13835,[M+H]+,20.0,val,CC(=O)O[C@@H]1c2c(C)coc2C(=O)[C@@]23O[C@@H]2CC[C@H](C)[C@@]13C +469668,CC(=O)O[C@@H]1c2c(occ2C)C(=O)[C@@]23O[C@@H]2CC[C@H](C)[C@@]13C,305.13835,[M+H]+,60.0,val,CC(=O)O[C@@H]1c2c(C)coc2C(=O)[C@@]23O[C@@H]2CC[C@H](C)[C@@]13C +469669,CC(=O)O[C@@H]1c2c(occ2C)C(=O)[C@@]23O[C@@H]2CC[C@H](C)[C@@]13C,305.13835,[M+H]+,15.0,val,CC(=O)O[C@@H]1c2c(C)coc2C(=O)[C@@]23O[C@@H]2CC[C@H](C)[C@@]13C +469670,CC(=O)O[C@@H]1c2c(occ2C)C(=O)[C@@]23O[C@@H]2CC[C@H](C)[C@@]13C,305.13835,[M+H]+,20.0,val,CC(=O)O[C@@H]1c2c(C)coc2C(=O)[C@@]23O[C@@H]2CC[C@H](C)[C@@]13C +469671,CC(=O)O[C@@H]1c2c(occ2C)C(=O)[C@@]23O[C@@H]2CC[C@H](C)[C@@]13C,305.13835,[M+H]+,60.0,val,CC(=O)O[C@@H]1c2c(C)coc2C(=O)[C@@]23O[C@@H]2CC[C@H](C)[C@@]13C +469672,CC(=O)O[C@@H]1c2c(occ2C)C(=O)[C@@]23O[C@@H]2CC[C@H](C)[C@@]13C,305.13835,[M+H]+,15.0,val,CC(=O)O[C@@H]1c2c(C)coc2C(=O)[C@@]23O[C@@H]2CC[C@H](C)[C@@]13C +469673,CC(=O)O[C@@H]1c2c(occ2C)C(=O)[C@@]23O[C@@H]2CC[C@H](C)[C@@]13C,305.13835,[M+H]+,20.0,val,CC(=O)O[C@@H]1c2c(C)coc2C(=O)[C@@]23O[C@@H]2CC[C@H](C)[C@@]13C +469674,CC(=O)O[C@@H]1c2c(occ2C)C(=O)[C@@]23O[C@@H]2CC[C@H](C)[C@@]13C,322.1649,[M+NH4]+,20.0,val,CC(=O)O[C@@H]1c2c(C)coc2C(=O)[C@@]23O[C@@H]2CC[C@H](C)[C@@]13C +469675,CC(=O)O[C@@H]1c2c(occ2C)C(=O)[C@@]23O[C@@H]2CC[C@H](C)[C@@]13C,322.1649,[M+NH4]+,20.0,val,CC(=O)O[C@@H]1c2c(C)coc2C(=O)[C@@]23O[C@@H]2CC[C@H](C)[C@@]13C +469676,CC(=O)O[C@@H]1c2c(occ2C)C(=O)[C@@]23O[C@@H]2CC[C@H](C)[C@@]13C,322.1649,[M+NH4]+,60.0,val,CC(=O)O[C@@H]1c2c(C)coc2C(=O)[C@@]23O[C@@H]2CC[C@H](C)[C@@]13C +469677,CC(=O)O[C@@H]1c2c(occ2C)C(=O)[C@@]23O[C@@H]2CC[C@H](C)[C@@]13C,322.1649,[M+NH4]+,30.0,val,CC(=O)O[C@@H]1c2c(C)coc2C(=O)[C@@]23O[C@@H]2CC[C@H](C)[C@@]13C +469678,CC(=O)O[C@@H]1c2c(occ2C)C(=O)[C@@]23O[C@@H]2CC[C@H](C)[C@@]13C,322.1649,[M+NH4]+,20.0,val,CC(=O)O[C@@H]1c2c(C)coc2C(=O)[C@@]23O[C@@H]2CC[C@H](C)[C@@]13C +469679,CC(=O)O[C@@H]1c2c(occ2C)C(=O)[C@@]23O[C@@H]2CC[C@H](C)[C@@]13C,327.12029,[M+Na]+,20.0,val,CC(=O)O[C@@H]1c2c(C)coc2C(=O)[C@@]23O[C@@H]2CC[C@H](C)[C@@]13C +469680,CC(=O)O[C@@H]1c2c(occ2C)C(=O)[C@@]23O[C@@H]2CC[C@H](C)[C@@]13C,327.12029,[M+Na]+,20.0,val,CC(=O)O[C@@H]1c2c(C)coc2C(=O)[C@@]23O[C@@H]2CC[C@H](C)[C@@]13C +469681,CC(=O)O[C@@H]1c2c(occ2C)C(=O)[C@@]23O[C@@H]2CC[C@H](C)[C@@]13C,327.12029,[M+Na]+,30.0,val,CC(=O)O[C@@H]1c2c(C)coc2C(=O)[C@@]23O[C@@H]2CC[C@H](C)[C@@]13C +469682,CC(=O)O[C@@H]1c2c(occ2C)C(=O)[C@@]23O[C@@H]2CC[C@H](C)[C@@]13C,327.12029,[M+Na]+,60.0,val,CC(=O)O[C@@H]1c2c(C)coc2C(=O)[C@@]23O[C@@H]2CC[C@H](C)[C@@]13C +469683,CC(=O)O[C@@H]1c2c(occ2C)C(=O)[C@@]23O[C@@H]2CC[C@H](C)[C@@]13C,327.12029,[M+Na]+,20.0,val,CC(=O)O[C@@H]1c2c(C)coc2C(=O)[C@@]23O[C@@H]2CC[C@H](C)[C@@]13C +469684,COc1cc(CCc2cc(OC)c(O)c(OC)c2)ccc1O,305.13835,[M+H]+,20.0,val,COc1cc(CCc2cc(OC)c(O)c(OC)c2)ccc1O +469685,COc1cc(CCc2cc(OC)c(O)c(OC)c2)ccc1O,305.13835,[M+H]+,20.0,val,COc1cc(CCc2cc(OC)c(O)c(OC)c2)ccc1O +469686,COc1cc(CCc2cc(OC)c(O)c(OC)c2)ccc1O,305.13835,[M+H]+,60.0,val,COc1cc(CCc2cc(OC)c(O)c(OC)c2)ccc1O +469687,COc1cc(CCc2cc(OC)c(O)c(OC)c2)ccc1O,305.13835,[M+H]+,30.0,val,COc1cc(CCc2cc(OC)c(O)c(OC)c2)ccc1O +469688,COc1cc(CCc2cc(OC)c(O)c(OC)c2)ccc1O,305.13835,[M+H]+,20.0,val,COc1cc(CCc2cc(OC)c(O)c(OC)c2)ccc1O +469689,CC(=O)Nc1cc(C(=O)NC2CCC(CO)CC2)cc(C(F)(F)F)c1,357.14315,[M-H]-,20.0,val,CC(=O)Nc1cc(C(=O)NC2CCC(CO)CC2)cc(C(F)(F)F)c1 +469690,CC(=O)Nc1cc(C(=O)NC2CCC(CO)CC2)cc(C(F)(F)F)c1,357.14315,[M-H]-,20.0,val,CC(=O)Nc1cc(C(=O)NC2CCC(CO)CC2)cc(C(F)(F)F)c1 +469691,CC(=O)Nc1cc(C(=O)NC2CCC(CO)CC2)cc(C(F)(F)F)c1,357.14315,[M-H]-,60.0,val,CC(=O)Nc1cc(C(=O)NC2CCC(CO)CC2)cc(C(F)(F)F)c1 +469692,CC(=O)Nc1cc(C(=O)NC2CCC(CO)CC2)cc(C(F)(F)F)c1,357.14315,[M-H]-,20.0,val,CC(=O)Nc1cc(C(=O)NC2CCC(CO)CC2)cc(C(F)(F)F)c1 +469693,CC(=O)Nc1cc(C(=O)NC2CCC(CO)CC2)cc(C(F)(F)F)c1,357.14315,[M-H]-,45.0,val,CC(=O)Nc1cc(C(=O)NC2CCC(CO)CC2)cc(C(F)(F)F)c1 +469694,CC(=O)Nc1cc(C(=O)NC2CCC(CO)CC2)cc(C(F)(F)F)c1,357.14315,[M-H]-,60.0,val,CC(=O)Nc1cc(C(=O)NC2CCC(CO)CC2)cc(C(F)(F)F)c1 +469695,CC(=O)Nc1cc(C(=O)NC2CCC(CO)CC2)cc(C(F)(F)F)c1,357.14315,[M-H]-,20.0,val,CC(=O)Nc1cc(C(=O)NC2CCC(CO)CC2)cc(C(F)(F)F)c1 +469696,CC(=O)Nc1cc(C(=O)NC2CCC(CO)CC2)cc(C(F)(F)F)c1,357.14315,[M-H]-,45.0,val,CC(=O)Nc1cc(C(=O)NC2CCC(CO)CC2)cc(C(F)(F)F)c1 +469697,CC(=O)Nc1cc(C(=O)NC2CCC(CO)CC2)cc(C(F)(F)F)c1,393.11983,[M+Cl]-,20.0,val,CC(=O)Nc1cc(C(=O)NC2CCC(CO)CC2)cc(C(F)(F)F)c1 +469698,CC(=O)Nc1cc(C(=O)NC2CCC(CO)CC2)cc(C(F)(F)F)c1,393.11983,[M+Cl]-,20.0,val,CC(=O)Nc1cc(C(=O)NC2CCC(CO)CC2)cc(C(F)(F)F)c1 +469699,CC(=O)Nc1cc(C(=O)NC2CCC(CO)CC2)cc(C(F)(F)F)c1,393.11983,[M+Cl]-,60.0,val,CC(=O)Nc1cc(C(=O)NC2CCC(CO)CC2)cc(C(F)(F)F)c1 +469700,CC(=O)Nc1cc(C(=O)NC2CCC(CO)CC2)cc(C(F)(F)F)c1,393.11983,[M+Cl]-,30.0,val,CC(=O)Nc1cc(C(=O)NC2CCC(CO)CC2)cc(C(F)(F)F)c1 +469701,CC(=O)Nc1cc(C(=O)NC2CCC(CO)CC2)cc(C(F)(F)F)c1,393.11983,[M+Cl]-,20.0,val,CC(=O)Nc1cc(C(=O)NC2CCC(CO)CC2)cc(C(F)(F)F)c1 +469702,CC(=O)Nc1cc(C(=O)NC2CCC(CO)CC2)cc(C(F)(F)F)c1,403.14863,[M+FA]-,20.0,val,CC(=O)Nc1cc(C(=O)NC2CCC(CO)CC2)cc(C(F)(F)F)c1 +469703,CC(=O)Nc1cc(C(=O)NC2CCC(CO)CC2)cc(C(F)(F)F)c1,403.14863,[M+FA]-,20.0,val,CC(=O)Nc1cc(C(=O)NC2CCC(CO)CC2)cc(C(F)(F)F)c1 +469704,CC(=O)Nc1cc(C(=O)NC2CCC(CO)CC2)cc(C(F)(F)F)c1,403.14863,[M+FA]-,60.0,val,CC(=O)Nc1cc(C(=O)NC2CCC(CO)CC2)cc(C(F)(F)F)c1 +469705,CC(=O)Nc1cc(C(=O)NC2CCC(CO)CC2)cc(C(F)(F)F)c1,403.14863,[M+FA]-,15.0,val,CC(=O)Nc1cc(C(=O)NC2CCC(CO)CC2)cc(C(F)(F)F)c1 +469706,CC(=O)Nc1cc(C(=O)NC2CCC(CO)CC2)cc(C(F)(F)F)c1,403.14863,[M+FA]-,20.0,val,CC(=O)Nc1cc(C(=O)NC2CCC(CO)CC2)cc(C(F)(F)F)c1 +469707,CC(=O)Nc1cc(C(=O)NC2CCC(CO)CC2)cc(C(F)(F)F)c1,403.14863,[M+FA]-,60.0,val,CC(=O)Nc1cc(C(=O)NC2CCC(CO)CC2)cc(C(F)(F)F)c1 +469708,CC(=O)Nc1cc(C(=O)NC2CCC(CO)CC2)cc(C(F)(F)F)c1,403.14863,[M+FA]-,15.0,val,CC(=O)Nc1cc(C(=O)NC2CCC(CO)CC2)cc(C(F)(F)F)c1 +469709,CC(=O)Nc1cc(C(=O)NC2CCC(CO)CC2)cc(C(F)(F)F)c1,403.14863,[M+FA]-,20.0,val,CC(=O)Nc1cc(C(=O)NC2CCC(CO)CC2)cc(C(F)(F)F)c1 +469710,CC(=O)Nc1cc(C(=O)NC2CCC(CO)CC2)cc(C(F)(F)F)c1,359.1577,[M+H]+,20.0,val,CC(=O)Nc1cc(C(=O)NC2CCC(CO)CC2)cc(C(F)(F)F)c1 +469711,CC(=O)Nc1cc(C(=O)NC2CCC(CO)CC2)cc(C(F)(F)F)c1,359.1577,[M+H]+,20.0,val,CC(=O)Nc1cc(C(=O)NC2CCC(CO)CC2)cc(C(F)(F)F)c1 +469712,CC(=O)Nc1cc(C(=O)NC2CCC(CO)CC2)cc(C(F)(F)F)c1,359.1577,[M+H]+,60.0,val,CC(=O)Nc1cc(C(=O)NC2CCC(CO)CC2)cc(C(F)(F)F)c1 +469713,CC(=O)Nc1cc(C(=O)NC2CCC(CO)CC2)cc(C(F)(F)F)c1,359.1577,[M+H]+,30.0,val,CC(=O)Nc1cc(C(=O)NC2CCC(CO)CC2)cc(C(F)(F)F)c1 +469714,CC(=O)Nc1cc(C(=O)NC2CCC(CO)CC2)cc(C(F)(F)F)c1,359.1577,[M+H]+,20.0,val,CC(=O)Nc1cc(C(=O)NC2CCC(CO)CC2)cc(C(F)(F)F)c1 +469715,CC(=O)Nc1cc(C(=O)NC2CCC(CO)CC2)cc(C(F)(F)F)c1,359.1577,[M+H]+,60.0,val,CC(=O)Nc1cc(C(=O)NC2CCC(CO)CC2)cc(C(F)(F)F)c1 +469716,CC(=O)Nc1cc(C(=O)NC2CCC(CO)CC2)cc(C(F)(F)F)c1,359.1577,[M+H]+,30.0,val,CC(=O)Nc1cc(C(=O)NC2CCC(CO)CC2)cc(C(F)(F)F)c1 +469717,CC(=O)Nc1cc(C(=O)NC2CCC(CO)CC2)cc(C(F)(F)F)c1,359.1577,[M+H]+,20.0,val,CC(=O)Nc1cc(C(=O)NC2CCC(CO)CC2)cc(C(F)(F)F)c1 +469718,CN(C)c1cc(Cc2nnc(C(F)(F)F)o2)c(NC(=O)C(C)(C)C)cc1,370.16166,[M]+,20.0,val,CN(C)c1ccc(NC(=O)C(C)(C)C)c(Cc2nnc(C(F)(F)F)o2)c1 +469719,CN(C)c1cc(Cc2nnc(C(F)(F)F)o2)c(NC(=O)C(C)(C)C)cc1,370.16166,[M]+,20.0,val,CN(C)c1ccc(NC(=O)C(C)(C)C)c(Cc2nnc(C(F)(F)F)o2)c1 +469720,CN(C)c1cc(Cc2nnc(C(F)(F)F)o2)c(NC(=O)C(C)(C)C)cc1,370.16166,[M]+,60.0,val,CN(C)c1ccc(NC(=O)C(C)(C)C)c(Cc2nnc(C(F)(F)F)o2)c1 +469721,CN(C)c1cc(Cc2nnc(C(F)(F)F)o2)c(NC(=O)C(C)(C)C)cc1,370.16166,[M]+,30.0,val,CN(C)c1ccc(NC(=O)C(C)(C)C)c(Cc2nnc(C(F)(F)F)o2)c1 +469722,CN(C)c1cc(Cc2nnc(C(F)(F)F)o2)c(NC(=O)C(C)(C)C)cc1,370.16166,[M]+,20.0,val,CN(C)c1ccc(NC(=O)C(C)(C)C)c(Cc2nnc(C(F)(F)F)o2)c1 +469723,CN(C)c1cc(Cc2nnc(C(F)(F)F)o2)c(NC(=O)C(C)(C)C)cc1,371.16894,[M+H]+,20.0,val,CN(C)c1ccc(NC(=O)C(C)(C)C)c(Cc2nnc(C(F)(F)F)o2)c1 +469724,CN(C)c1cc(Cc2nnc(C(F)(F)F)o2)c(NC(=O)C(C)(C)C)cc1,371.16894,[M+H]+,20.0,val,CN(C)c1ccc(NC(=O)C(C)(C)C)c(Cc2nnc(C(F)(F)F)o2)c1 +469725,CN(C)c1cc(Cc2nnc(C(F)(F)F)o2)c(NC(=O)C(C)(C)C)cc1,371.16894,[M+H]+,60.0,val,CN(C)c1ccc(NC(=O)C(C)(C)C)c(Cc2nnc(C(F)(F)F)o2)c1 +469726,CN(C)c1cc(Cc2nnc(C(F)(F)F)o2)c(NC(=O)C(C)(C)C)cc1,371.16894,[M+H]+,30.0,val,CN(C)c1ccc(NC(=O)C(C)(C)C)c(Cc2nnc(C(F)(F)F)o2)c1 +469727,CN(C)c1cc(Cc2nnc(C(F)(F)F)o2)c(NC(=O)C(C)(C)C)cc1,371.16894,[M+H]+,20.0,val,CN(C)c1ccc(NC(=O)C(C)(C)C)c(Cc2nnc(C(F)(F)F)o2)c1 +469728,CN(C)c1cc(Cc2nnc(C(F)(F)F)o2)c(NC(=O)C(C)(C)C)cc1,371.16894,[M+H]+,60.0,val,CN(C)c1ccc(NC(=O)C(C)(C)C)c(Cc2nnc(C(F)(F)F)o2)c1 +469729,CN(C)c1cc(Cc2nnc(C(F)(F)F)o2)c(NC(=O)C(C)(C)C)cc1,371.16894,[M+H]+,30.0,val,CN(C)c1ccc(NC(=O)C(C)(C)C)c(Cc2nnc(C(F)(F)F)o2)c1 +469730,CN(C)c1cc(Cc2nnc(C(F)(F)F)o2)c(NC(=O)C(C)(C)C)cc1,371.16894,[M+H]+,20.0,val,CN(C)c1ccc(NC(=O)C(C)(C)C)c(Cc2nnc(C(F)(F)F)o2)c1 +469731,CC(C)c1ocnc1CN1CCC(Oc2nccc(C(F)(F)F)n2)CC1,371.16894,[M+H]+,20.0,val,CC(C)c1ocnc1CN1CCC(Oc2nccc(C(F)(F)F)n2)CC1 +469732,CC(C)c1ocnc1CN1CCC(Oc2nccc(C(F)(F)F)n2)CC1,371.16894,[M+H]+,20.0,val,CC(C)c1ocnc1CN1CCC(Oc2nccc(C(F)(F)F)n2)CC1 +469733,CC(C)c1ocnc1CN1CCC(Oc2nccc(C(F)(F)F)n2)CC1,371.16894,[M+H]+,60.0,val,CC(C)c1ocnc1CN1CCC(Oc2nccc(C(F)(F)F)n2)CC1 +469734,CC(C)c1ocnc1CN1CCC(Oc2nccc(C(F)(F)F)n2)CC1,371.16894,[M+H]+,30.0,val,CC(C)c1ocnc1CN1CCC(Oc2nccc(C(F)(F)F)n2)CC1 +469735,CC(C)c1ocnc1CN1CCC(Oc2nccc(C(F)(F)F)n2)CC1,371.16894,[M+H]+,20.0,val,CC(C)c1ocnc1CN1CCC(Oc2nccc(C(F)(F)F)n2)CC1 +469736,CC(C)c1ocnc1CN1CCC(Oc2nccc(C(F)(F)F)n2)CC1,371.16894,[M+H]+,30.0,val,CC(C)c1ocnc1CN1CCC(Oc2nccc(C(F)(F)F)n2)CC1 +469737,CC(C)c1ocnc1CN1CCC(Oc2nccc(C(F)(F)F)n2)CC1,371.16894,[M+H]+,60.0,val,CC(C)c1ocnc1CN1CCC(Oc2nccc(C(F)(F)F)n2)CC1 +469738,CC(C)c1ocnc1CN1CCC(Oc2nccc(C(F)(F)F)n2)CC1,371.16894,[M+H]+,20.0,val,CC(C)c1ocnc1CN1CCC(Oc2nccc(C(F)(F)F)n2)CC1 +469739,CN(C)c1cccc(-c2nn3c(C4CCCCC4)nnc3s2)c1,328.15904,[M+H]+,20.0,val,CN(C)c1cccc(-c2nn3c(C4CCCCC4)nnc3s2)c1 +469740,CN(C)c1cccc(-c2nn3c(C4CCCCC4)nnc3s2)c1,328.15904,[M+H]+,20.0,val,CN(C)c1cccc(-c2nn3c(C4CCCCC4)nnc3s2)c1 +469741,CN(C)c1cccc(-c2nn3c(C4CCCCC4)nnc3s2)c1,328.15904,[M+H]+,45.0,val,CN(C)c1cccc(-c2nn3c(C4CCCCC4)nnc3s2)c1 +469742,CN(C)c1cccc(-c2nn3c(C4CCCCC4)nnc3s2)c1,328.15904,[M+H]+,60.0,val,CN(C)c1cccc(-c2nn3c(C4CCCCC4)nnc3s2)c1 +469743,CN(C)c1cccc(-c2nn3c(C4CCCCC4)nnc3s2)c1,328.15904,[M+H]+,20.0,val,CN(C)c1cccc(-c2nn3c(C4CCCCC4)nnc3s2)c1 +469744,c1cnc(N2CC3CN(Cc4nc5c(s4)CCC5)CC3C2)nc1,328.15904,[M+H]+,20.0,val,c1cnc(N2CC3CN(Cc4nc5c(s4)CCC5)CC3C2)nc1 +469745,c1cnc(N2CC3CN(Cc4nc5c(s4)CCC5)CC3C2)nc1,328.15904,[M+H]+,20.0,val,c1cnc(N2CC3CN(Cc4nc5c(s4)CCC5)CC3C2)nc1 +469746,c1cnc(N2CC3CN(Cc4nc5c(s4)CCC5)CC3C2)nc1,328.15904,[M+H]+,60.0,val,c1cnc(N2CC3CN(Cc4nc5c(s4)CCC5)CC3C2)nc1 +469747,c1cnc(N2CC3CN(Cc4nc5c(s4)CCC5)CC3C2)nc1,328.15904,[M+H]+,30.0,val,c1cnc(N2CC3CN(Cc4nc5c(s4)CCC5)CC3C2)nc1 +469748,c1cnc(N2CC3CN(Cc4nc5c(s4)CCC5)CC3C2)nc1,328.15904,[M+H]+,20.0,val,c1cnc(N2CC3CN(Cc4nc5c(s4)CCC5)CC3C2)nc1 +469749,c1cnc(N2CC3CN(Cc4nc5c(s4)CCC5)CC3C2)nc1,328.15904,[M+H]+,20.0,val,c1cnc(N2CC3CN(Cc4nc5c(s4)CCC5)CC3C2)nc1 +469750,c1cnc(N2CC3CN(Cc4nc5c(s4)CCC5)CC3C2)nc1,328.15904,[M+H]+,30.0,val,c1cnc(N2CC3CN(Cc4nc5c(s4)CCC5)CC3C2)nc1 +469751,c1cnc(N2CC3CN(Cc4nc5c(s4)CCC5)CC3C2)nc1,328.15904,[M+H]+,60.0,val,c1cnc(N2CC3CN(Cc4nc5c(s4)CCC5)CC3C2)nc1 +469752,Cc1cc(C)cc(NC(=S)N2CCN(c3ncccn3)CC2)c1,328.15904,[M+H]+,20.0,val,Cc1cc(C)cc(NC(=S)N2CCN(c3ncccn3)CC2)c1 +469753,Cc1cc(C)cc(NC(=S)N2CCN(c3ncccn3)CC2)c1,328.15904,[M+H]+,20.0,val,Cc1cc(C)cc(NC(=S)N2CCN(c3ncccn3)CC2)c1 +469754,Cc1cc(C)cc(NC(=S)N2CCN(c3ncccn3)CC2)c1,328.15904,[M+H]+,60.0,val,Cc1cc(C)cc(NC(=S)N2CCN(c3ncccn3)CC2)c1 +469755,Cc1cc(C)cc(NC(=S)N2CCN(c3ncccn3)CC2)c1,328.15904,[M+H]+,15.0,val,Cc1cc(C)cc(NC(=S)N2CCN(c3ncccn3)CC2)c1 +469756,Cc1cc(C)cc(NC(=S)N2CCN(c3ncccn3)CC2)c1,328.15904,[M+H]+,20.0,val,Cc1cc(C)cc(NC(=S)N2CCN(c3ncccn3)CC2)c1 +469757,c1ccc(-c2nnc3sc(CCN4CCCCCC4)nn23)cc1,328.15904,[M+H]+,20.0,val,c1ccc(-c2nnc3sc(CCN4CCCCCC4)nn23)cc1 +469758,c1ccc(-c2nnc3sc(CCN4CCCCCC4)nn23)cc1,328.15904,[M+H]+,20.0,val,c1ccc(-c2nnc3sc(CCN4CCCCCC4)nn23)cc1 +469759,c1ccc(-c2nnc3sc(CCN4CCCCCC4)nn23)cc1,328.15904,[M+H]+,60.0,val,c1ccc(-c2nnc3sc(CCN4CCCCCC4)nn23)cc1 +469760,c1ccc(-c2nnc3sc(CCN4CCCCCC4)nn23)cc1,328.15904,[M+H]+,30.0,val,c1ccc(-c2nnc3sc(CCN4CCCCCC4)nn23)cc1 +469761,c1ccc(-c2nnc3sc(CCN4CCCCCC4)nn23)cc1,328.15904,[M+H]+,20.0,val,c1ccc(-c2nnc3sc(CCN4CCCCCC4)nn23)cc1 +469762,c1ccc(-c2nnc3sc(CCN4CCCCCC4)nn23)cc1,328.15904,[M+H]+,20.0,val,c1ccc(-c2nnc3sc(CCN4CCCCCC4)nn23)cc1 +469763,c1ccc(-c2nnc3sc(CCN4CCCCCC4)nn23)cc1,328.15904,[M+H]+,30.0,val,c1ccc(-c2nnc3sc(CCN4CCCCCC4)nn23)cc1 +469764,c1ccc(-c2nnc3sc(CCN4CCCCCC4)nn23)cc1,328.15904,[M+H]+,60.0,val,c1ccc(-c2nnc3sc(CCN4CCCCCC4)nn23)cc1 +469765,c1ccc(CCc2nn3c(CN4CCCCC4)nnc3s2)cc1,328.15904,[M+H]+,20.0,val,c1ccc(CCc2nn3c(CN4CCCCC4)nnc3s2)cc1 +469766,c1ccc(CCc2nn3c(CN4CCCCC4)nnc3s2)cc1,328.15904,[M+H]+,20.0,val,c1ccc(CCc2nn3c(CN4CCCCC4)nnc3s2)cc1 +469767,c1ccc(CCc2nn3c(CN4CCCCC4)nnc3s2)cc1,328.15904,[M+H]+,60.0,val,c1ccc(CCc2nn3c(CN4CCCCC4)nnc3s2)cc1 +469768,c1ccc(CCc2nn3c(CN4CCCCC4)nnc3s2)cc1,328.15904,[M+H]+,30.0,val,c1ccc(CCc2nn3c(CN4CCCCC4)nnc3s2)cc1 +469769,c1ccc(CCc2nn3c(CN4CCCCC4)nnc3s2)cc1,328.15904,[M+H]+,20.0,val,c1ccc(CCc2nn3c(CN4CCCCC4)nnc3s2)cc1 +469770,c1ccc(CCc2nn3c(CN4CCCCC4)nnc3s2)cc1,328.15904,[M+H]+,60.0,val,c1ccc(CCc2nn3c(CN4CCCCC4)nnc3s2)cc1 +469771,c1ccc(CCc2nn3c(CN4CCCCC4)nnc3s2)cc1,328.15904,[M+H]+,30.0,val,c1ccc(CCc2nn3c(CN4CCCCC4)nnc3s2)cc1 +469772,c1ccc(CCc2nn3c(CN4CCCCC4)nnc3s2)cc1,328.15904,[M+H]+,20.0,val,c1ccc(CCc2nn3c(CN4CCCCC4)nnc3s2)cc1 +469773,Cn1cc(-c2cnc(OC3CCN(S(=O)(=O)c4nccn4C)CC3)nc2)cn1,404.14993,[M+H]+,20.0,val,Cn1cc(-c2cnc(OC3CCN(S(=O)(=O)c4nccn4C)CC3)nc2)cn1 +469774,Cn1cc(-c2cnc(OC3CCN(S(=O)(=O)c4nccn4C)CC3)nc2)cn1,404.14993,[M+H]+,20.0,val,Cn1cc(-c2cnc(OC3CCN(S(=O)(=O)c4nccn4C)CC3)nc2)cn1 +469775,Cn1cc(-c2cnc(OC3CCN(S(=O)(=O)c4nccn4C)CC3)nc2)cn1,404.14993,[M+H]+,60.0,val,Cn1cc(-c2cnc(OC3CCN(S(=O)(=O)c4nccn4C)CC3)nc2)cn1 +469776,Cn1cc(-c2cnc(OC3CCN(S(=O)(=O)c4nccn4C)CC3)nc2)cn1,404.14993,[M+H]+,15.0,val,Cn1cc(-c2cnc(OC3CCN(S(=O)(=O)c4nccn4C)CC3)nc2)cn1 +469777,Cn1cc(-c2cnc(OC3CCN(S(=O)(=O)c4nccn4C)CC3)nc2)cn1,404.14993,[M+H]+,20.0,val,Cn1cc(-c2cnc(OC3CCN(S(=O)(=O)c4nccn4C)CC3)nc2)cn1 +469778,Cn1cc(-c2cnc(OC3CCN(S(=O)(=O)c4nccn4C)CC3)nc2)cn1,404.14993,[M+H]+,60.0,val,Cn1cc(-c2cnc(OC3CCN(S(=O)(=O)c4nccn4C)CC3)nc2)cn1 +469779,Cn1cc(-c2cnc(OC3CCN(S(=O)(=O)c4nccn4C)CC3)nc2)cn1,404.14993,[M+H]+,20.0,val,Cn1cc(-c2cnc(OC3CCN(S(=O)(=O)c4nccn4C)CC3)nc2)cn1 +469780,Cn1cc(-c2cnc(OC3CCN(S(=O)(=O)c4nccn4C)CC3)nc2)cn1,404.14993,[M+H]+,15.0,val,Cn1cc(-c2cnc(OC3CCN(S(=O)(=O)c4nccn4C)CC3)nc2)cn1 +469781,CC(C)c1ccc(OCC(=O)NCC(O)c2cccs2)cc1,364.12242,[M+FA]-,20.0,val,CC(C)c1ccc(OCC(=O)NCC(O)c2cccs2)cc1 +469782,CC(C)c1ccc(OCC(=O)NCC(O)c2cccs2)cc1,364.12242,[M+FA]-,20.0,val,CC(C)c1ccc(OCC(=O)NCC(O)c2cccs2)cc1 +469783,CC(C)c1ccc(OCC(=O)NCC(O)c2cccs2)cc1,364.12242,[M+FA]-,60.0,val,CC(C)c1ccc(OCC(=O)NCC(O)c2cccs2)cc1 +469784,CC(C)c1ccc(OCC(=O)NCC(O)c2cccs2)cc1,364.12242,[M+FA]-,15.0,val,CC(C)c1ccc(OCC(=O)NCC(O)c2cccs2)cc1 +469785,CC(C)c1ccc(OCC(=O)NCC(O)c2cccs2)cc1,364.12242,[M+FA]-,20.0,val,CC(C)c1ccc(OCC(=O)NCC(O)c2cccs2)cc1 +469786,Cc1cccc(CS(=O)(=O)NCC(O)Cc2ccccc2)c1,318.11694,[M-H]-,20.0,val,Cc1cccc(CS(=O)(=O)NCC(O)Cc2ccccc2)c1 +469787,Cc1cccc(CS(=O)(=O)NCC(O)Cc2ccccc2)c1,318.11694,[M-H]-,20.0,val,Cc1cccc(CS(=O)(=O)NCC(O)Cc2ccccc2)c1 +469788,Cc1cccc(CS(=O)(=O)NCC(O)Cc2ccccc2)c1,318.11694,[M-H]-,60.0,val,Cc1cccc(CS(=O)(=O)NCC(O)Cc2ccccc2)c1 +469789,Cc1cccc(CS(=O)(=O)NCC(O)Cc2ccccc2)c1,318.11694,[M-H]-,30.0,val,Cc1cccc(CS(=O)(=O)NCC(O)Cc2ccccc2)c1 +469790,Cc1cccc(CS(=O)(=O)NCC(O)Cc2ccccc2)c1,318.11694,[M-H]-,20.0,val,Cc1cccc(CS(=O)(=O)NCC(O)Cc2ccccc2)c1 +469791,Cc1cccc(CS(=O)(=O)NCC(O)Cc2ccccc2)c1,318.11694,[M-H]-,30.0,val,Cc1cccc(CS(=O)(=O)NCC(O)Cc2ccccc2)c1 +469792,Cc1cccc(CS(=O)(=O)NCC(O)Cc2ccccc2)c1,318.11694,[M-H]-,20.0,val,Cc1cccc(CS(=O)(=O)NCC(O)Cc2ccccc2)c1 +469793,Cc1cccc(CS(=O)(=O)NCC(O)Cc2ccccc2)c1,318.11694,[M-H]-,60.0,val,Cc1cccc(CS(=O)(=O)NCC(O)Cc2ccccc2)c1 +469794,Cc1cccc(CS(=O)(=O)NCC(O)Cc2ccccc2)c1,354.09362,[M+Cl]-,20.0,val,Cc1cccc(CS(=O)(=O)NCC(O)Cc2ccccc2)c1 +469795,Cc1cccc(CS(=O)(=O)NCC(O)Cc2ccccc2)c1,354.09362,[M+Cl]-,20.0,val,Cc1cccc(CS(=O)(=O)NCC(O)Cc2ccccc2)c1 +469796,Cc1cccc(CS(=O)(=O)NCC(O)Cc2ccccc2)c1,354.09362,[M+Cl]-,15.0,val,Cc1cccc(CS(=O)(=O)NCC(O)Cc2ccccc2)c1 +469797,Cc1cccc(CS(=O)(=O)NCC(O)Cc2ccccc2)c1,354.09362,[M+Cl]-,20.0,val,Cc1cccc(CS(=O)(=O)NCC(O)Cc2ccccc2)c1 +469798,Cc1cccc(CS(=O)(=O)NCC(O)Cc2ccccc2)c1,364.12242,[M+FA]-,20.0,val,Cc1cccc(CS(=O)(=O)NCC(O)Cc2ccccc2)c1 +469799,Cc1cccc(CS(=O)(=O)NCC(O)Cc2ccccc2)c1,364.12242,[M+FA]-,20.0,val,Cc1cccc(CS(=O)(=O)NCC(O)Cc2ccccc2)c1 +469800,Cc1cccc(CS(=O)(=O)NCC(O)Cc2ccccc2)c1,364.12242,[M+FA]-,60.0,val,Cc1cccc(CS(=O)(=O)NCC(O)Cc2ccccc2)c1 +469801,Cc1cccc(CS(=O)(=O)NCC(O)Cc2ccccc2)c1,364.12242,[M+FA]-,15.0,val,Cc1cccc(CS(=O)(=O)NCC(O)Cc2ccccc2)c1 +469802,Cc1cccc(CS(=O)(=O)NCC(O)Cc2ccccc2)c1,364.12242,[M+FA]-,20.0,val,Cc1cccc(CS(=O)(=O)NCC(O)Cc2ccccc2)c1 +469803,COc1ccc(S(=O)(=O)N2CCCC(C)C2)c2ccccc12,320.13149,[M+H]+,20.0,val,COc1ccc(S(=O)(=O)N2CCCC(C)C2)c2ccccc12 +469804,COc1ccc(S(=O)(=O)N2CCCC(C)C2)c2ccccc12,320.13149,[M+H]+,20.0,val,COc1ccc(S(=O)(=O)N2CCCC(C)C2)c2ccccc12 +469805,COc1ccc(S(=O)(=O)N2CCCC(C)C2)c2ccccc12,320.13149,[M+H]+,60.0,val,COc1ccc(S(=O)(=O)N2CCCC(C)C2)c2ccccc12 +469806,COc1ccc(S(=O)(=O)N2CCCC(C)C2)c2ccccc12,320.13149,[M+H]+,30.0,val,COc1ccc(S(=O)(=O)N2CCCC(C)C2)c2ccccc12 +469807,COc1ccc(S(=O)(=O)N2CCCC(C)C2)c2ccccc12,320.13149,[M+H]+,20.0,val,COc1ccc(S(=O)(=O)N2CCCC(C)C2)c2ccccc12 +469808,COc1ccc(S(=O)(=O)N2CCCC(C)C2)c2ccccc12,320.13149,[M+H]+,60.0,val,COc1ccc(S(=O)(=O)N2CCCC(C)C2)c2ccccc12 +469809,COc1ccc(S(=O)(=O)N2CCCC(C)C2)c2ccccc12,320.13149,[M+H]+,30.0,val,COc1ccc(S(=O)(=O)N2CCCC(C)C2)c2ccccc12 +469810,COc1ccc(S(=O)(=O)N2CCCC(C)C2)c2ccccc12,320.13149,[M+H]+,20.0,val,COc1ccc(S(=O)(=O)N2CCCC(C)C2)c2ccccc12 +469811,CC(C)c1ccc(OCC(=O)NCC(O)c2cccs2)cc1,302.12093,[M+H-H2O]+,20.0,val,CC(C)c1ccc(OCC(=O)NCC(O)c2cccs2)cc1 +469812,CC(C)c1ccc(OCC(=O)NCC(O)c2cccs2)cc1,302.12093,[M+H-H2O]+,20.0,val,CC(C)c1ccc(OCC(=O)NCC(O)c2cccs2)cc1 +469813,CC(C)c1ccc(OCC(=O)NCC(O)c2cccs2)cc1,302.12093,[M+H-H2O]+,15.0,val,CC(C)c1ccc(OCC(=O)NCC(O)c2cccs2)cc1 +469814,CC(C)c1ccc(OCC(=O)NCC(O)c2cccs2)cc1,302.12093,[M+H-H2O]+,60.0,val,CC(C)c1ccc(OCC(=O)NCC(O)c2cccs2)cc1 +469815,CC(C)c1ccc(OCC(=O)NCC(O)c2cccs2)cc1,302.12093,[M+H-H2O]+,30.0,val,CC(C)c1ccc(OCC(=O)NCC(O)c2cccs2)cc1 +469816,CC(C)c1ccc(OCC(=O)NCC(O)c2cccs2)cc1,302.12093,[M+H-H2O]+,20.0,val,CC(C)c1ccc(OCC(=O)NCC(O)c2cccs2)cc1 +469817,CC(C)c1ccc(OCC(=O)NCC(O)c2cccs2)cc1,302.12093,[M+H-H2O]+,20.0,val,CC(C)c1ccc(OCC(=O)NCC(O)c2cccs2)cc1 +469818,CC(C)c1ccc(OCC(=O)NCC(O)c2cccs2)cc1,302.12093,[M+H-H2O]+,60.0,val,CC(C)c1ccc(OCC(=O)NCC(O)c2cccs2)cc1 +469819,COc1ccc2cc(S(=O)(=O)N3CCCCC3C)ccc2c1,320.13149,[M+H]+,20.0,val,COc1ccc2cc(S(=O)(=O)N3CCCCC3C)ccc2c1 +469820,COc1ccc2cc(S(=O)(=O)N3CCCCC3C)ccc2c1,320.13149,[M+H]+,20.0,val,COc1ccc2cc(S(=O)(=O)N3CCCCC3C)ccc2c1 +469821,COc1ccc2cc(S(=O)(=O)N3CCCCC3C)ccc2c1,320.13149,[M+H]+,60.0,val,COc1ccc2cc(S(=O)(=O)N3CCCCC3C)ccc2c1 +469822,COc1ccc2cc(S(=O)(=O)N3CCCCC3C)ccc2c1,320.13149,[M+H]+,30.0,val,COc1ccc2cc(S(=O)(=O)N3CCCCC3C)ccc2c1 +469823,COc1ccc2cc(S(=O)(=O)N3CCCCC3C)ccc2c1,320.13149,[M+H]+,20.0,val,COc1ccc2cc(S(=O)(=O)N3CCCCC3C)ccc2c1 +469824,COc1ccc2cc(S(=O)(=O)N3CCCCC3C)ccc2c1,320.13149,[M+H]+,60.0,val,COc1ccc2cc(S(=O)(=O)N3CCCCC3C)ccc2c1 +469825,COc1ccc2cc(S(=O)(=O)N3CCCCC3C)ccc2c1,320.13149,[M+H]+,30.0,val,COc1ccc2cc(S(=O)(=O)N3CCCCC3C)ccc2c1 +469826,COc1ccc2cc(S(=O)(=O)N3CCCCC3C)ccc2c1,320.13149,[M+H]+,20.0,val,COc1ccc2cc(S(=O)(=O)N3CCCCC3C)ccc2c1 +469827,CS(=O)(=O)c1ccc(CCC(=O)N2C3C=CCC2CC3)cc1,320.13149,[M+H]+,20.0,val,CS(=O)(=O)c1ccc(CCC(=O)N2C3C=CCC2CC3)cc1 +469828,CS(=O)(=O)c1ccc(CCC(=O)N2C3C=CCC2CC3)cc1,320.13149,[M+H]+,20.0,val,CS(=O)(=O)c1ccc(CCC(=O)N2C3C=CCC2CC3)cc1 +469829,CS(=O)(=O)c1ccc(CCC(=O)N2C3C=CCC2CC3)cc1,320.13149,[M+H]+,45.0,val,CS(=O)(=O)c1ccc(CCC(=O)N2C3C=CCC2CC3)cc1 +469830,CS(=O)(=O)c1ccc(CCC(=O)N2C3C=CCC2CC3)cc1,320.13149,[M+H]+,60.0,val,CS(=O)(=O)c1ccc(CCC(=O)N2C3C=CCC2CC3)cc1 +469831,CS(=O)(=O)c1ccc(CCC(=O)N2C3C=CCC2CC3)cc1,320.13149,[M+H]+,20.0,val,CS(=O)(=O)c1ccc(CCC(=O)N2C3C=CCC2CC3)cc1 +469832,CS(=O)(=O)c1ccc(CCC(=O)N2C3C=CCC2CC3)cc1,320.13149,[M+H]+,45.0,val,CS(=O)(=O)c1ccc(CCC(=O)N2C3C=CCC2CC3)cc1 +469833,CS(=O)(=O)c1ccc(CCC(=O)N2C3C=CCC2CC3)cc1,320.13149,[M+H]+,60.0,val,CS(=O)(=O)c1ccc(CCC(=O)N2C3C=CCC2CC3)cc1 +469834,CS(=O)(=O)c1ccc(CCC(=O)N2C3C=CCC2CC3)cc1,320.13149,[M+H]+,20.0,val,CS(=O)(=O)c1ccc(CCC(=O)N2C3C=CCC2CC3)cc1 +469835,COc1ccc(OCC(=O)NCC(C)(C)c2ccsc2)cc1,320.13149,[M+H]+,20.0,val,COc1ccc(OCC(=O)NCC(C)(C)c2ccsc2)cc1 +469836,COc1ccc(OCC(=O)NCC(C)(C)c2ccsc2)cc1,320.13149,[M+H]+,20.0,val,COc1ccc(OCC(=O)NCC(C)(C)c2ccsc2)cc1 +469837,COc1ccc(OCC(=O)NCC(C)(C)c2ccsc2)cc1,320.13149,[M+H]+,60.0,val,COc1ccc(OCC(=O)NCC(C)(C)c2ccsc2)cc1 +469838,COc1ccc(OCC(=O)NCC(C)(C)c2ccsc2)cc1,320.13149,[M+H]+,30.0,val,COc1ccc(OCC(=O)NCC(C)(C)c2ccsc2)cc1 +469839,COc1ccc(OCC(=O)NCC(C)(C)c2ccsc2)cc1,320.13149,[M+H]+,20.0,val,COc1ccc(OCC(=O)NCC(C)(C)c2ccsc2)cc1 +469840,COc1ccc(OCC(=O)NCC(C)(C)c2ccsc2)cc1,320.13149,[M+H]+,60.0,val,COc1ccc(OCC(=O)NCC(C)(C)c2ccsc2)cc1 +469841,COc1ccc(OCC(=O)NCC(C)(C)c2ccsc2)cc1,320.13149,[M+H]+,20.0,val,COc1ccc(OCC(=O)NCC(C)(C)c2ccsc2)cc1 +469842,COc1ccc(OCC(=O)NCC(C)(C)c2ccsc2)cc1,320.13149,[M+H]+,30.0,val,COc1ccc(OCC(=O)NCC(C)(C)c2ccsc2)cc1 +469843,CC(O)c1ccc(C2(CNC(=O)c3ccco3)CCCC2)s1,320.13149,[M+H]+,20.0,val,CC(O)c1ccc(C2(CNC(=O)c3ccco3)CCCC2)s1 +469844,CC(O)c1ccc(C2(CNC(=O)c3ccco3)CCCC2)s1,320.13149,[M+H]+,20.0,val,CC(O)c1ccc(C2(CNC(=O)c3ccco3)CCCC2)s1 +469845,CC(O)c1ccc(C2(CNC(=O)c3ccco3)CCCC2)s1,320.13149,[M+H]+,60.0,val,CC(O)c1ccc(C2(CNC(=O)c3ccco3)CCCC2)s1 +469846,CC(O)c1ccc(C2(CNC(=O)c3ccco3)CCCC2)s1,320.13149,[M+H]+,15.0,val,CC(O)c1ccc(C2(CNC(=O)c3ccco3)CCCC2)s1 +469847,CC(O)c1ccc(C2(CNC(=O)c3ccco3)CCCC2)s1,320.13149,[M+H]+,20.0,val,CC(O)c1ccc(C2(CNC(=O)c3ccco3)CCCC2)s1 +469848,CC(O)c1ccc(C2(CNC(=O)c3ccco3)CCCC2)s1,342.11343,[M+Na]+,20.0,val,CC(O)c1ccc(C2(CNC(=O)c3ccco3)CCCC2)s1 +469849,CC(O)c1ccc(C2(CNC(=O)c3ccco3)CCCC2)s1,342.11343,[M+Na]+,20.0,val,CC(O)c1ccc(C2(CNC(=O)c3ccco3)CCCC2)s1 +469850,CC(O)c1ccc(C2(CNC(=O)c3ccco3)CCCC2)s1,342.11343,[M+Na]+,45.0,val,CC(O)c1ccc(C2(CNC(=O)c3ccco3)CCCC2)s1 +469851,CC(O)c1ccc(C2(CNC(=O)c3ccco3)CCCC2)s1,342.11343,[M+Na]+,60.0,val,CC(O)c1ccc(C2(CNC(=O)c3ccco3)CCCC2)s1 +469852,CC(O)c1ccc(C2(CNC(=O)c3ccco3)CCCC2)s1,342.11343,[M+Na]+,20.0,val,CC(O)c1ccc(C2(CNC(=O)c3ccco3)CCCC2)s1 +469853,COC(CNC(=O)C(C)Oc1ccccc1)c1ccc(C)s1,320.13149,[M+H]+,20.0,val,COC(CNC(=O)C(C)Oc1ccccc1)c1ccc(C)s1 +469854,COC(CNC(=O)C(C)Oc1ccccc1)c1ccc(C)s1,320.13149,[M+H]+,20.0,val,COC(CNC(=O)C(C)Oc1ccccc1)c1ccc(C)s1 +469855,COC(CNC(=O)C(C)Oc1ccccc1)c1ccc(C)s1,320.13149,[M+H]+,60.0,val,COC(CNC(=O)C(C)Oc1ccccc1)c1ccc(C)s1 +469856,COC(CNC(=O)C(C)Oc1ccccc1)c1ccc(C)s1,320.13149,[M+H]+,30.0,val,COC(CNC(=O)C(C)Oc1ccccc1)c1ccc(C)s1 +469857,COC(CNC(=O)C(C)Oc1ccccc1)c1ccc(C)s1,320.13149,[M+H]+,20.0,val,COC(CNC(=O)C(C)Oc1ccccc1)c1ccc(C)s1 +469858,O=C(NCCC(O)c1ccco1)C1(c2cccs2)CCCC1,302.12093,[M+H-H2O]+,20.0,val,O=C(NCCC(O)c1ccco1)C1(c2cccs2)CCCC1 +469859,O=C(NCCC(O)c1ccco1)C1(c2cccs2)CCCC1,302.12093,[M+H-H2O]+,20.0,val,O=C(NCCC(O)c1ccco1)C1(c2cccs2)CCCC1 +469860,O=C(NCCC(O)c1ccco1)C1(c2cccs2)CCCC1,302.12093,[M+H-H2O]+,60.0,val,O=C(NCCC(O)c1ccco1)C1(c2cccs2)CCCC1 +469861,O=C(NCCC(O)c1ccco1)C1(c2cccs2)CCCC1,302.12093,[M+H-H2O]+,15.0,val,O=C(NCCC(O)c1ccco1)C1(c2cccs2)CCCC1 +469862,O=C(NCCC(O)c1ccco1)C1(c2cccs2)CCCC1,302.12093,[M+H-H2O]+,20.0,val,O=C(NCCC(O)c1ccco1)C1(c2cccs2)CCCC1 +469863,O=C(NCCC(O)c1ccco1)C1(c2cccs2)CCCC1,302.12093,[M+H-H2O]+,60.0,val,O=C(NCCC(O)c1ccco1)C1(c2cccs2)CCCC1 +469864,O=C(NCCC(O)c1ccco1)C1(c2cccs2)CCCC1,302.12093,[M+H-H2O]+,15.0,val,O=C(NCCC(O)c1ccco1)C1(c2cccs2)CCCC1 +469865,O=C(NCCC(O)c1ccco1)C1(c2cccs2)CCCC1,302.12093,[M+H-H2O]+,20.0,val,O=C(NCCC(O)c1ccco1)C1(c2cccs2)CCCC1 +469866,O=C(CSC1CCCC1)NCC(c1ccco1)c1ccco1,320.13149,[M+H]+,20.0,val,O=C(CSC1CCCC1)NCC(c1ccco1)c1ccco1 +469867,O=C(CSC1CCCC1)NCC(c1ccco1)c1ccco1,320.13149,[M+H]+,20.0,val,O=C(CSC1CCCC1)NCC(c1ccco1)c1ccco1 +469868,O=C(CSC1CCCC1)NCC(c1ccco1)c1ccco1,320.13149,[M+H]+,60.0,val,O=C(CSC1CCCC1)NCC(c1ccco1)c1ccco1 +469869,O=C(CSC1CCCC1)NCC(c1ccco1)c1ccco1,320.13149,[M+H]+,15.0,val,O=C(CSC1CCCC1)NCC(c1ccco1)c1ccco1 +469870,O=C(CSC1CCCC1)NCC(c1ccco1)c1ccco1,320.13149,[M+H]+,20.0,val,O=C(CSC1CCCC1)NCC(c1ccco1)c1ccco1 +469871,O=C(CSC1CCCC1)NCC(c1ccco1)c1ccco1,320.13149,[M+H]+,20.0,val,O=C(CSC1CCCC1)NCC(c1ccco1)c1ccco1 +469872,O=C(CSC1CCCC1)NCC(c1ccco1)c1ccco1,320.13149,[M+H]+,15.0,val,O=C(CSC1CCCC1)NCC(c1ccco1)c1ccco1 +469873,O=C(CSC1CCCC1)NCC(c1ccco1)c1ccco1,320.13149,[M+H]+,60.0,val,O=C(CSC1CCCC1)NCC(c1ccco1)c1ccco1 +469874,NC(=O)C1CN(C(=O)NCC2(c3ccc(Cl)cc3)CCC2)CCO1,350.12769,[M-H]-,20.0,val,NC(=O)C1CN(C(=O)NCC2(c3ccc(Cl)cc3)CCC2)CCO1 +469875,NC(=O)C1CN(C(=O)NCC2(c3ccc(Cl)cc3)CCC2)CCO1,350.12769,[M-H]-,20.0,val,NC(=O)C1CN(C(=O)NCC2(c3ccc(Cl)cc3)CCC2)CCO1 +469876,NC(=O)C1CN(C(=O)NCC2(c3ccc(Cl)cc3)CCC2)CCO1,350.12769,[M-H]-,60.0,val,NC(=O)C1CN(C(=O)NCC2(c3ccc(Cl)cc3)CCC2)CCO1 +469877,NC(=O)C1CN(C(=O)NCC2(c3ccc(Cl)cc3)CCC2)CCO1,350.12769,[M-H]-,15.0,val,NC(=O)C1CN(C(=O)NCC2(c3ccc(Cl)cc3)CCC2)CCO1 +469878,NC(=O)C1CN(C(=O)NCC2(c3ccc(Cl)cc3)CCC2)CCO1,350.12769,[M-H]-,20.0,val,NC(=O)C1CN(C(=O)NCC2(c3ccc(Cl)cc3)CCC2)CCO1 +469879,NC(=O)C1CN(C(=O)NCC2(c3ccc(Cl)cc3)CCC2)CCO1,386.10437,[M+Cl]-,20.0,val,NC(=O)C1CN(C(=O)NCC2(c3ccc(Cl)cc3)CCC2)CCO1 +469880,NC(=O)C1CN(C(=O)NCC2(c3ccc(Cl)cc3)CCC2)CCO1,386.10437,[M+Cl]-,60.0,val,NC(=O)C1CN(C(=O)NCC2(c3ccc(Cl)cc3)CCC2)CCO1 +469881,NC(=O)C1CN(C(=O)NCC2(c3ccc(Cl)cc3)CCC2)CCO1,386.10437,[M+Cl]-,20.0,val,NC(=O)C1CN(C(=O)NCC2(c3ccc(Cl)cc3)CCC2)CCO1 +469882,NC(=O)C1CN(C(=O)NCC2(c3ccc(Cl)cc3)CCC2)CCO1,386.10437,[M+Cl]-,20.0,val,NC(=O)C1CN(C(=O)NCC2(c3ccc(Cl)cc3)CCC2)CCO1 +469883,NC(=O)C1CN(C(=O)NCC2(c3ccc(Cl)cc3)CCC2)CCO1,396.13317,[M+FA]-,20.0,val,NC(=O)C1CN(C(=O)NCC2(c3ccc(Cl)cc3)CCC2)CCO1 +469884,NC(=O)C1CN(C(=O)NCC2(c3ccc(Cl)cc3)CCC2)CCO1,396.13317,[M+FA]-,20.0,val,NC(=O)C1CN(C(=O)NCC2(c3ccc(Cl)cc3)CCC2)CCO1 +469885,NC(=O)C1CN(C(=O)NCC2(c3ccc(Cl)cc3)CCC2)CCO1,396.13317,[M+FA]-,60.0,val,NC(=O)C1CN(C(=O)NCC2(c3ccc(Cl)cc3)CCC2)CCO1 +469886,NC(=O)C1CN(C(=O)NCC2(c3ccc(Cl)cc3)CCC2)CCO1,396.13317,[M+FA]-,15.0,val,NC(=O)C1CN(C(=O)NCC2(c3ccc(Cl)cc3)CCC2)CCO1 +469887,NC(=O)C1CN(C(=O)NCC2(c3ccc(Cl)cc3)CCC2)CCO1,396.13317,[M+FA]-,20.0,val,NC(=O)C1CN(C(=O)NCC2(c3ccc(Cl)cc3)CCC2)CCO1 +469888,NC(=O)C1CN(C(=O)NCC2(c3ccc(Cl)cc3)CCC2)CCO1,396.13317,[M+FA]-,60.0,val,NC(=O)C1CN(C(=O)NCC2(c3ccc(Cl)cc3)CCC2)CCO1 +469889,NC(=O)C1CN(C(=O)NCC2(c3ccc(Cl)cc3)CCC2)CCO1,396.13317,[M+FA]-,15.0,val,NC(=O)C1CN(C(=O)NCC2(c3ccc(Cl)cc3)CCC2)CCO1 +469890,NC(=O)C1CN(C(=O)NCC2(c3ccc(Cl)cc3)CCC2)CCO1,396.13317,[M+FA]-,20.0,val,NC(=O)C1CN(C(=O)NCC2(c3ccc(Cl)cc3)CCC2)CCO1 +469891,NC(=O)C1CN(C(=O)NCC2(c3ccc(Cl)cc3)CCC2)CCO1,352.14225,[M+H]+,20.0,val,NC(=O)C1CN(C(=O)NCC2(c3ccc(Cl)cc3)CCC2)CCO1 +469892,NC(=O)C1CN(C(=O)NCC2(c3ccc(Cl)cc3)CCC2)CCO1,352.14225,[M+H]+,20.0,val,NC(=O)C1CN(C(=O)NCC2(c3ccc(Cl)cc3)CCC2)CCO1 +469893,NC(=O)C1CN(C(=O)NCC2(c3ccc(Cl)cc3)CCC2)CCO1,352.14225,[M+H]+,60.0,val,NC(=O)C1CN(C(=O)NCC2(c3ccc(Cl)cc3)CCC2)CCO1 +469894,NC(=O)C1CN(C(=O)NCC2(c3ccc(Cl)cc3)CCC2)CCO1,352.14225,[M+H]+,30.0,val,NC(=O)C1CN(C(=O)NCC2(c3ccc(Cl)cc3)CCC2)CCO1 +469895,NC(=O)C1CN(C(=O)NCC2(c3ccc(Cl)cc3)CCC2)CCO1,352.14225,[M+H]+,20.0,val,NC(=O)C1CN(C(=O)NCC2(c3ccc(Cl)cc3)CCC2)CCO1 +469896,CCOC(=O)C1CCN(C(=O)C(C)Oc2cccc(Cl)c2)CC1,340.13101,[M+H]+,20.0,val,CCOC(=O)C1CCN(C(=O)C(C)Oc2cccc(Cl)c2)CC1 +469897,CCOC(=O)C1CCN(C(=O)C(C)Oc2cccc(Cl)c2)CC1,340.13101,[M+H]+,20.0,val,CCOC(=O)C1CCN(C(=O)C(C)Oc2cccc(Cl)c2)CC1 +469898,CCOC(=O)C1CCN(C(=O)C(C)Oc2cccc(Cl)c2)CC1,340.13101,[M+H]+,60.0,val,CCOC(=O)C1CCN(C(=O)C(C)Oc2cccc(Cl)c2)CC1 +469899,CCOC(=O)C1CCN(C(=O)C(C)Oc2cccc(Cl)c2)CC1,340.13101,[M+H]+,30.0,val,CCOC(=O)C1CCN(C(=O)C(C)Oc2cccc(Cl)c2)CC1 +469900,CCOC(=O)C1CCN(C(=O)C(C)Oc2cccc(Cl)c2)CC1,340.13101,[M+H]+,20.0,val,CCOC(=O)C1CCN(C(=O)C(C)Oc2cccc(Cl)c2)CC1 +469901,CCOC(=O)C1CCN(C(=O)C(C)Oc2cccc(Cl)c2)CC1,340.13101,[M+H]+,60.0,val,CCOC(=O)C1CCN(C(=O)C(C)Oc2cccc(Cl)c2)CC1 +469902,CCOC(=O)C1CCN(C(=O)C(C)Oc2cccc(Cl)c2)CC1,340.13101,[M+H]+,30.0,val,CCOC(=O)C1CCN(C(=O)C(C)Oc2cccc(Cl)c2)CC1 +469903,CCOC(=O)C1CCN(C(=O)C(C)Oc2cccc(Cl)c2)CC1,340.13101,[M+H]+,20.0,val,CCOC(=O)C1CCN(C(=O)C(C)Oc2cccc(Cl)c2)CC1 +469904,O=C(NCC1CCN(CC(F)(F)F)C1)NC1c2ccccc2CC1O,392.13581,[M+Cl]-,20.0,val,O=C(NCC1CCN(CC(F)(F)F)C1)NC1c2ccccc2CC1O +469905,O=C(NCC1CCN(CC(F)(F)F)C1)NC1c2ccccc2CC1O,392.13581,[M+Cl]-,20.0,val,O=C(NCC1CCN(CC(F)(F)F)C1)NC1c2ccccc2CC1O +469906,O=C(NCC1CCN(CC(F)(F)F)C1)NC1c2ccccc2CC1O,392.13581,[M+Cl]-,15.0,val,O=C(NCC1CCN(CC(F)(F)F)C1)NC1c2ccccc2CC1O +469907,O=C(NCC1CCN(CC(F)(F)F)C1)NC1c2ccccc2CC1O,392.13581,[M+Cl]-,20.0,val,O=C(NCC1CCN(CC(F)(F)F)C1)NC1c2ccccc2CC1O +469908,O=C(NCC1CCN(CC(F)(F)F)C1)NC1c2ccccc2CC1O,402.16461,[M+FA]-,20.0,val,O=C(NCC1CCN(CC(F)(F)F)C1)NC1c2ccccc2CC1O +469909,O=C(NCC1CCN(CC(F)(F)F)C1)NC1c2ccccc2CC1O,402.16461,[M+FA]-,20.0,val,O=C(NCC1CCN(CC(F)(F)F)C1)NC1c2ccccc2CC1O +469910,O=C(NCC1CCN(CC(F)(F)F)C1)NC1c2ccccc2CC1O,402.16461,[M+FA]-,60.0,val,O=C(NCC1CCN(CC(F)(F)F)C1)NC1c2ccccc2CC1O +469911,O=C(NCC1CCN(CC(F)(F)F)C1)NC1c2ccccc2CC1O,402.16461,[M+FA]-,15.0,val,O=C(NCC1CCN(CC(F)(F)F)C1)NC1c2ccccc2CC1O +469912,O=C(NCC1CCN(CC(F)(F)F)C1)NC1c2ccccc2CC1O,402.16461,[M+FA]-,20.0,val,O=C(NCC1CCN(CC(F)(F)F)C1)NC1c2ccccc2CC1O +469913,O=C(NCC1CCN(CC(F)(F)F)C1)NC1c2ccccc2CC1O,402.16461,[M+FA]-,60.0,val,O=C(NCC1CCN(CC(F)(F)F)C1)NC1c2ccccc2CC1O +469914,O=C(NCC1CCN(CC(F)(F)F)C1)NC1c2ccccc2CC1O,402.16461,[M+FA]-,15.0,val,O=C(NCC1CCN(CC(F)(F)F)C1)NC1c2ccccc2CC1O +469915,O=C(NCC1CCN(CC(F)(F)F)C1)NC1c2ccccc2CC1O,402.16461,[M+FA]-,20.0,val,O=C(NCC1CCN(CC(F)(F)F)C1)NC1c2ccccc2CC1O +469916,O=C(NCC1CCN(CC(F)(F)F)C1)NC1c2ccccc2CC1O,358.17369,[M+H]+,20.0,val,O=C(NCC1CCN(CC(F)(F)F)C1)NC1c2ccccc2CC1O +469917,O=C(NCC1CCN(CC(F)(F)F)C1)NC1c2ccccc2CC1O,358.17369,[M+H]+,20.0,val,O=C(NCC1CCN(CC(F)(F)F)C1)NC1c2ccccc2CC1O +469918,O=C(NCC1CCN(CC(F)(F)F)C1)NC1c2ccccc2CC1O,358.17369,[M+H]+,60.0,val,O=C(NCC1CCN(CC(F)(F)F)C1)NC1c2ccccc2CC1O +469919,O=C(NCC1CCN(CC(F)(F)F)C1)NC1c2ccccc2CC1O,358.17369,[M+H]+,30.0,val,O=C(NCC1CCN(CC(F)(F)F)C1)NC1c2ccccc2CC1O +469920,O=C(NCC1CCN(CC(F)(F)F)C1)NC1c2ccccc2CC1O,358.17369,[M+H]+,20.0,val,O=C(NCC1CCN(CC(F)(F)F)C1)NC1c2ccccc2CC1O +469921,O=C(NCC1CCN(CC(F)(F)F)C1)NC1c2ccccc2CC1O,358.17369,[M+H]+,60.0,val,O=C(NCC1CCN(CC(F)(F)F)C1)NC1c2ccccc2CC1O +469922,O=C(NCC1CCN(CC(F)(F)F)C1)NC1c2ccccc2CC1O,358.17369,[M+H]+,30.0,val,O=C(NCC1CCN(CC(F)(F)F)C1)NC1c2ccccc2CC1O +469923,O=C(NCC1CCN(CC(F)(F)F)C1)NC1c2ccccc2CC1O,358.17369,[M+H]+,20.0,val,O=C(NCC1CCN(CC(F)(F)F)C1)NC1c2ccccc2CC1O +469924,CCOc1ccc(S(=O)(=O)Nc2cnn(CC3CCOCC3)c2)cc1F,382.12423,[M-H]-,20.0,val,CCOc1ccc(S(=O)(=O)Nc2cnn(CC3CCOCC3)c2)cc1F +469925,CCOc1ccc(S(=O)(=O)Nc2cnn(CC3CCOCC3)c2)cc1F,382.12423,[M-H]-,20.0,val,CCOc1ccc(S(=O)(=O)Nc2cnn(CC3CCOCC3)c2)cc1F +469926,CCOc1ccc(S(=O)(=O)Nc2cnn(CC3CCOCC3)c2)cc1F,382.12423,[M-H]-,45.0,val,CCOc1ccc(S(=O)(=O)Nc2cnn(CC3CCOCC3)c2)cc1F +469927,CCOc1ccc(S(=O)(=O)Nc2cnn(CC3CCOCC3)c2)cc1F,382.12423,[M-H]-,60.0,val,CCOc1ccc(S(=O)(=O)Nc2cnn(CC3CCOCC3)c2)cc1F +469928,CCOc1ccc(S(=O)(=O)Nc2cnn(CC3CCOCC3)c2)cc1F,382.12423,[M-H]-,20.0,val,CCOc1ccc(S(=O)(=O)Nc2cnn(CC3CCOCC3)c2)cc1F +469929,CCOc1ccc(S(=O)(=O)Nc2cnn(CC3CCOCC3)c2)cc1F,382.12423,[M-H]-,60.0,val,CCOc1ccc(S(=O)(=O)Nc2cnn(CC3CCOCC3)c2)cc1F +469930,CCOc1ccc(S(=O)(=O)Nc2cnn(CC3CCOCC3)c2)cc1F,382.12423,[M-H]-,45.0,val,CCOc1ccc(S(=O)(=O)Nc2cnn(CC3CCOCC3)c2)cc1F +469931,CCOc1ccc(S(=O)(=O)Nc2cnn(CC3CCOCC3)c2)cc1F,382.12423,[M-H]-,20.0,val,CCOc1ccc(S(=O)(=O)Nc2cnn(CC3CCOCC3)c2)cc1F +469932,CCOc1ccc(S(=O)(=O)Nc2cnn(CC3CCOCC3)c2)cc1F,418.10091,[M+Cl]-,20.0,val,CCOc1ccc(S(=O)(=O)Nc2cnn(CC3CCOCC3)c2)cc1F +469933,CCOc1ccc(S(=O)(=O)Nc2cnn(CC3CCOCC3)c2)cc1F,418.10091,[M+Cl]-,20.0,val,CCOc1ccc(S(=O)(=O)Nc2cnn(CC3CCOCC3)c2)cc1F +469934,CCOc1ccc(S(=O)(=O)Nc2cnn(CC3CCOCC3)c2)cc1F,418.10091,[M+Cl]-,60.0,val,CCOc1ccc(S(=O)(=O)Nc2cnn(CC3CCOCC3)c2)cc1F +469935,CCOc1ccc(S(=O)(=O)Nc2cnn(CC3CCOCC3)c2)cc1F,418.10091,[M+Cl]-,15.0,val,CCOc1ccc(S(=O)(=O)Nc2cnn(CC3CCOCC3)c2)cc1F +469936,CCOc1ccc(S(=O)(=O)Nc2cnn(CC3CCOCC3)c2)cc1F,418.10091,[M+Cl]-,20.0,val,CCOc1ccc(S(=O)(=O)Nc2cnn(CC3CCOCC3)c2)cc1F +469937,CCOc1ccc(S(=O)(=O)Nc2cnn(CC3CCOCC3)c2)cc1F,384.13878,[M+H]+,20.0,val,CCOc1ccc(S(=O)(=O)Nc2cnn(CC3CCOCC3)c2)cc1F +469938,CCOc1ccc(S(=O)(=O)Nc2cnn(CC3CCOCC3)c2)cc1F,384.13878,[M+H]+,20.0,val,CCOc1ccc(S(=O)(=O)Nc2cnn(CC3CCOCC3)c2)cc1F +469939,CCOc1ccc(S(=O)(=O)Nc2cnn(CC3CCOCC3)c2)cc1F,384.13878,[M+H]+,60.0,val,CCOc1ccc(S(=O)(=O)Nc2cnn(CC3CCOCC3)c2)cc1F +469940,CCOc1ccc(S(=O)(=O)Nc2cnn(CC3CCOCC3)c2)cc1F,384.13878,[M+H]+,30.0,val,CCOc1ccc(S(=O)(=O)Nc2cnn(CC3CCOCC3)c2)cc1F +469941,CCOc1ccc(S(=O)(=O)Nc2cnn(CC3CCOCC3)c2)cc1F,384.13878,[M+H]+,20.0,val,CCOc1ccc(S(=O)(=O)Nc2cnn(CC3CCOCC3)c2)cc1F +469942,CCOc1ccc(S(=O)(=O)Nc2cnn(CC3CCOCC3)c2)cc1F,384.13878,[M+H]+,30.0,val,CCOc1ccc(S(=O)(=O)Nc2cnn(CC3CCOCC3)c2)cc1F +469943,CCOc1ccc(S(=O)(=O)Nc2cnn(CC3CCOCC3)c2)cc1F,384.13878,[M+H]+,20.0,val,CCOc1ccc(S(=O)(=O)Nc2cnn(CC3CCOCC3)c2)cc1F +469944,CCOc1ccc(S(=O)(=O)Nc2cnn(CC3CCOCC3)c2)cc1F,384.13878,[M+H]+,60.0,val,CCOc1ccc(S(=O)(=O)Nc2cnn(CC3CCOCC3)c2)cc1F +469945,CCCCCOc1ccccc1/C(=C\SC)n1ccnc1,303.15256,[M+H]+,20.0,val,CCCCCOc1ccccc1/C(=C\SC)n1ccnc1 +469946,CCCCCOc1ccccc1/C(=C\SC)n1ccnc1,303.15256,[M+H]+,20.0,val,CCCCCOc1ccccc1/C(=C\SC)n1ccnc1 +469947,CCCCCOc1ccccc1/C(=C\SC)n1ccnc1,303.15256,[M+H]+,60.0,val,CCCCCOc1ccccc1/C(=C\SC)n1ccnc1 +469948,CCCCCOc1ccccc1/C(=C\SC)n1ccnc1,303.15256,[M+H]+,30.0,val,CCCCCOc1ccccc1/C(=C\SC)n1ccnc1 +469949,CCCCCOc1ccccc1/C(=C\SC)n1ccnc1,303.15256,[M+H]+,20.0,val,CCCCCOc1ccccc1/C(=C\SC)n1ccnc1 +469950,CCCCCOc1ccccc1/C(=C\SC)n1ccnc1,303.15256,[M+H]+,60.0,val,CCCCCOc1ccccc1/C(=C\SC)n1ccnc1 +469951,CCCCCOc1ccccc1/C(=C\SC)n1ccnc1,303.15256,[M+H]+,30.0,val,CCCCCOc1ccccc1/C(=C\SC)n1ccnc1 +469952,CCCCCOc1ccccc1/C(=C\SC)n1ccnc1,303.15256,[M+H]+,20.0,val,CCCCCOc1ccccc1/C(=C\SC)n1ccnc1 +469953,CCCCCOc1ccccc1/C(=C\SC)n1ccnc1,303.15256,[M+H]+,20.0,val,CCCCCOc1ccccc1/C(=C\SC)n1ccnc1 +469954,CCCCCOc1ccccc1/C(=C\SC)n1ccnc1,303.15256,[M+H]+,20.0,val,CCCCCOc1ccccc1/C(=C\SC)n1ccnc1 +469955,CCCCCOc1ccccc1/C(=C\SC)n1ccnc1,303.15256,[M+H]+,60.0,val,CCCCCOc1ccccc1/C(=C\SC)n1ccnc1 +469956,CCCCCOc1ccccc1/C(=C\SC)n1ccnc1,303.15256,[M+H]+,30.0,val,CCCCCOc1ccccc1/C(=C\SC)n1ccnc1 +469957,CCCCCOc1ccccc1/C(=C\SC)n1ccnc1,303.15256,[M+H]+,20.0,val,CCCCCOc1ccccc1/C(=C\SC)n1ccnc1 +469958,CCCCCOc1ccccc1/C(=C\SC)n1ccnc1,303.15256,[M+H]+,20.0,val,CCCCCOc1ccccc1/C(=C\SC)n1ccnc1 +469959,CCCCCOc1ccccc1/C(=C\SC)n1ccnc1,303.15256,[M+H]+,20.0,val,CCCCCOc1ccccc1/C(=C\SC)n1ccnc1 +469960,CCCCCOc1ccccc1/C(=C\SC)n1ccnc1,303.15256,[M+H]+,60.0,val,CCCCCOc1ccccc1/C(=C\SC)n1ccnc1 +469961,CCCCCOc1ccccc1/C(=C\SC)n1ccnc1,303.15256,[M+H]+,30.0,val,CCCCCOc1ccccc1/C(=C\SC)n1ccnc1 +469962,CCCCCOc1ccccc1/C(=C\SC)n1ccnc1,303.15256,[M+H]+,20.0,val,CCCCCOc1ccccc1/C(=C\SC)n1ccnc1 +469963,CCCCCOc1ccccc1/C(=C\SC)n1ccnc1,303.15256,[M+H]+,60.0,val,CCCCCOc1ccccc1/C(=C\SC)n1ccnc1 +469964,CCCCCOc1ccccc1/C(=C\SC)n1ccnc1,303.15256,[M+H]+,30.0,val,CCCCCOc1ccccc1/C(=C\SC)n1ccnc1 +469965,CCCCCOc1ccccc1/C(=C\SC)n1ccnc1,303.15256,[M+H]+,20.0,val,CCCCCOc1ccccc1/C(=C\SC)n1ccnc1 +469966,CCCCCOc1ccccc1/C(=C\SC)n1ccnc1,303.15256,[M+H]+,20.0,val,CCCCCOc1ccccc1/C(=C\SC)n1ccnc1 +469967,CCCCCOc1ccccc1/C(=C\SC)n1ccnc1,303.15256,[M+H]+,20.0,val,CCCCCOc1ccccc1/C(=C\SC)n1ccnc1 +469968,CCCCCOc1ccccc1/C(=C\SC)n1ccnc1,303.15256,[M+H]+,60.0,val,CCCCCOc1ccccc1/C(=C\SC)n1ccnc1 +469969,CCCCCOc1ccccc1/C(=C\SC)n1ccnc1,303.15256,[M+H]+,30.0,val,CCCCCOc1ccccc1/C(=C\SC)n1ccnc1 +469970,CCCCCOc1ccccc1/C(=C\SC)n1ccnc1,303.15256,[M+H]+,20.0,val,CCCCCOc1ccccc1/C(=C\SC)n1ccnc1 +469971,CCSc1nc2ccccc2c(=O)n1C1CCC(C)CC1,303.15256,[M+H]+,30.0,val,CCSc1nc2ccccc2c(=O)n1C1CCC(C)CC1 +469972,CCSc1nc2ccccc2c(=O)n1C1CCC(C)CC1,303.15256,[M+H]+,30.0,val,CCSc1nc2ccccc2c(=O)n1C1CCC(C)CC1 +469973,CCSc1nc2ccccc2c(=O)n1C1CCC(C)CC1,303.15256,[M+H]+,20.0,val,CCSc1nc2ccccc2c(=O)n1C1CCC(C)CC1 +469974,CCSc1nc2ccccc2c(=O)n1C1CCC(C)CC1,303.15256,[M+H]+,60.0,val,CCSc1nc2ccccc2c(=O)n1C1CCC(C)CC1 +469975,CCSc1nc2ccccc2c(=O)n1C1CCC(C)CC1,303.15256,[M+H]+,30.0,val,CCSc1nc2ccccc2c(=O)n1C1CCC(C)CC1 +469976,CN(Cc1csc(-c2ccccc2)n1)CC1CCCCO1,303.15256,[M+H]+,20.0,val,CN(Cc1csc(-c2ccccc2)n1)CC1CCCCO1 +469977,CN(Cc1csc(-c2ccccc2)n1)CC1CCCCO1,303.15256,[M+H]+,20.0,val,CN(Cc1csc(-c2ccccc2)n1)CC1CCCCO1 +469978,CN(Cc1csc(-c2ccccc2)n1)CC1CCCCO1,303.15256,[M+H]+,60.0,val,CN(Cc1csc(-c2ccccc2)n1)CC1CCCCO1 +469979,CN(Cc1csc(-c2ccccc2)n1)CC1CCCCO1,303.15256,[M+H]+,30.0,val,CN(Cc1csc(-c2ccccc2)n1)CC1CCCCO1 +469980,CN(Cc1csc(-c2ccccc2)n1)CC1CCCCO1,303.15256,[M+H]+,20.0,val,CN(Cc1csc(-c2ccccc2)n1)CC1CCCCO1 +469981,CN(Cc1csc(-c2ccccc2)n1)CC1CCCCO1,325.1345,[M+Na]+,30.0,val,CN(Cc1csc(-c2ccccc2)n1)CC1CCCCO1 +469982,CN(Cc1csc(-c2ccccc2)n1)CC1CCCCO1,325.1345,[M+Na]+,20.0,val,CN(Cc1csc(-c2ccccc2)n1)CC1CCCCO1 +469983,CN(Cc1csc(-c2ccccc2)n1)CC1CCCCO1,325.1345,[M+Na]+,30.0,val,CN(Cc1csc(-c2ccccc2)n1)CC1CCCCO1 +469984,CCSc1nc2ccccc2c(=O)n1C1CCC(C)CC1,303.15256,[M+H]+,20.0,val,CCSc1nc2ccccc2c(=O)n1C1CCC(C)CC1 +469985,CCSc1nc2ccccc2c(=O)n1C1CCC(C)CC1,303.15256,[M+H]+,20.0,val,CCSc1nc2ccccc2c(=O)n1C1CCC(C)CC1 +469986,CCSc1nc2ccccc2c(=O)n1C1CCC(C)CC1,303.15256,[M+H]+,60.0,val,CCSc1nc2ccccc2c(=O)n1C1CCC(C)CC1 +469987,CCSc1nc2ccccc2c(=O)n1C1CCC(C)CC1,303.15256,[M+H]+,30.0,val,CCSc1nc2ccccc2c(=O)n1C1CCC(C)CC1 +469988,CCSc1nc2ccccc2c(=O)n1C1CCC(C)CC1,303.15256,[M+H]+,20.0,val,CCSc1nc2ccccc2c(=O)n1C1CCC(C)CC1 +469989,CCCCC(=O)Nc1ccc(NCc2ccc(C)s2)cc1,303.15256,[M+H]+,20.0,val,CCCCC(=O)Nc1ccc(NCc2ccc(C)s2)cc1 +469990,CCCCC(=O)Nc1ccc(NCc2ccc(C)s2)cc1,303.15256,[M+H]+,20.0,val,CCCCC(=O)Nc1ccc(NCc2ccc(C)s2)cc1 +469991,CCCCC(=O)Nc1ccc(NCc2ccc(C)s2)cc1,303.15256,[M+H]+,60.0,val,CCCCC(=O)Nc1ccc(NCc2ccc(C)s2)cc1 +469992,CCCCC(=O)Nc1ccc(NCc2ccc(C)s2)cc1,303.15256,[M+H]+,30.0,val,CCCCC(=O)Nc1ccc(NCc2ccc(C)s2)cc1 +469993,CCCCC(=O)Nc1ccc(NCc2ccc(C)s2)cc1,303.15256,[M+H]+,20.0,val,CCCCC(=O)Nc1ccc(NCc2ccc(C)s2)cc1 +469994,Cc1ccc(C(=O)NCC(c2ccsc2)N(C)C)cc1C,303.15256,[M+H]+,20.0,val,Cc1ccc(C(=O)NCC(c2ccsc2)N(C)C)cc1C +469995,Cc1ccc(C(=O)NCC(c2ccsc2)N(C)C)cc1C,303.15256,[M+H]+,20.0,val,Cc1ccc(C(=O)NCC(c2ccsc2)N(C)C)cc1C +469996,Cc1ccc(C(=O)NCC(c2ccsc2)N(C)C)cc1C,303.15256,[M+H]+,60.0,val,Cc1ccc(C(=O)NCC(c2ccsc2)N(C)C)cc1C +469997,Cc1ccc(C(=O)NCC(c2ccsc2)N(C)C)cc1C,303.15256,[M+H]+,15.0,val,Cc1ccc(C(=O)NCC(c2ccsc2)N(C)C)cc1C +469998,Cc1ccc(C(=O)NCC(c2ccsc2)N(C)C)cc1C,303.15256,[M+H]+,20.0,val,Cc1ccc(C(=O)NCC(c2ccsc2)N(C)C)cc1C +469999,Cc1ccc(C(=O)NCC(c2ccsc2)N(C)C)cc1C,303.15256,[M+H]+,60.0,val,Cc1ccc(C(=O)NCC(c2ccsc2)N(C)C)cc1C +470000,Cc1ccc(C(=O)NCC(c2ccsc2)N(C)C)cc1C,303.15256,[M+H]+,20.0,val,Cc1ccc(C(=O)NCC(c2ccsc2)N(C)C)cc1C +470001,Cc1ccc(C(=O)NCC(c2ccsc2)N(C)C)cc1C,303.15256,[M+H]+,15.0,val,Cc1ccc(C(=O)NCC(c2ccsc2)N(C)C)cc1C +470002,Cc1ccccc1C(=O)NC(=S)NCCC1=CCCCC1,303.15256,[M+H]+,20.0,val,Cc1ccccc1C(=O)NC(=S)NCCC1=CCCCC1 +470003,Cc1ccccc1C(=O)NC(=S)NCCC1=CCCCC1,303.15256,[M+H]+,20.0,val,Cc1ccccc1C(=O)NC(=S)NCCC1=CCCCC1 +470004,Cc1ccccc1C(=O)NC(=S)NCCC1=CCCCC1,303.15256,[M+H]+,60.0,val,Cc1ccccc1C(=O)NC(=S)NCCC1=CCCCC1 +470005,Cc1ccccc1C(=O)NC(=S)NCCC1=CCCCC1,303.15256,[M+H]+,30.0,val,Cc1ccccc1C(=O)NC(=S)NCCC1=CCCCC1 +470006,Cc1ccccc1C(=O)NC(=S)NCCC1=CCCCC1,303.15256,[M+H]+,20.0,val,Cc1ccccc1C(=O)NC(=S)NCCC1=CCCCC1 +470007,Cc1ccccc1C(=O)NC(=S)NCCC1=CCCCC1,303.15256,[M+H]+,30.0,val,Cc1ccccc1C(=O)NC(=S)NCCC1=CCCCC1 +470008,Cc1ccccc1C(=O)NC(=S)NCCC1=CCCCC1,303.15256,[M+H]+,60.0,val,Cc1ccccc1C(=O)NC(=S)NCCC1=CCCCC1 +470009,Cc1ccccc1C(=O)NC(=S)NCCC1=CCCCC1,303.15256,[M+H]+,20.0,val,Cc1ccccc1C(=O)NC(=S)NCCC1=CCCCC1 +470010,Cn1cc(SCC(=O)NC2CCCCC2)c2ccccc21,303.15256,[M+H]+,20.0,val,Cn1cc(SCC(=O)NC2CCCCC2)c2ccccc21 +470011,Cn1cc(SCC(=O)NC2CCCCC2)c2ccccc21,303.15256,[M+H]+,20.0,val,Cn1cc(SCC(=O)NC2CCCCC2)c2ccccc21 +470012,Cn1cc(SCC(=O)NC2CCCCC2)c2ccccc21,303.15256,[M+H]+,30.0,val,Cn1cc(SCC(=O)NC2CCCCC2)c2ccccc21 +470013,Cn1cc(SCC(=O)NC2CCCCC2)c2ccccc21,303.15256,[M+H]+,60.0,val,Cn1cc(SCC(=O)NC2CCCCC2)c2ccccc21 +470014,Cn1cc(SCC(=O)NC2CCCCC2)c2ccccc21,303.15256,[M+H]+,15.0,val,Cn1cc(SCC(=O)NC2CCCCC2)c2ccccc21 +470015,Cn1cc(SCC(=O)NC2CCCCC2)c2ccccc21,303.15256,[M+H]+,20.0,val,Cn1cc(SCC(=O)NC2CCCCC2)c2ccccc21 +470016,Cn1cc(SCC(=O)NC2CCCCC2)c2ccccc21,303.15256,[M+H]+,20.0,val,Cn1cc(SCC(=O)NC2CCCCC2)c2ccccc21 +470017,Cn1cc(SCC(=O)NC2CCCCC2)c2ccccc21,303.15256,[M+H]+,30.0,val,Cn1cc(SCC(=O)NC2CCCCC2)c2ccccc21 +470018,Cn1cc(SCC(=O)NC2CCCCC2)c2ccccc21,303.15256,[M+H]+,60.0,val,Cn1cc(SCC(=O)NC2CCCCC2)c2ccccc21 +470019,Cc1ccc(CNc2cccc(NC(=O)CC(C)C)c2)s1,303.15256,[M+H]+,20.0,val,Cc1ccc(CNc2cccc(NC(=O)CC(C)C)c2)s1 +470020,Cc1ccc(CNc2cccc(NC(=O)CC(C)C)c2)s1,303.15256,[M+H]+,20.0,val,Cc1ccc(CNc2cccc(NC(=O)CC(C)C)c2)s1 +470021,Cc1ccc(CNc2cccc(NC(=O)CC(C)C)c2)s1,303.15256,[M+H]+,15.0,val,Cc1ccc(CNc2cccc(NC(=O)CC(C)C)c2)s1 +470022,Cc1ccc(CNc2cccc(NC(=O)CC(C)C)c2)s1,303.15256,[M+H]+,60.0,val,Cc1ccc(CNc2cccc(NC(=O)CC(C)C)c2)s1 +470023,Cc1ccc(CNc2cccc(NC(=O)CC(C)C)c2)s1,303.15256,[M+H]+,20.0,val,Cc1ccc(CNc2cccc(NC(=O)CC(C)C)c2)s1 +470024,Cc1cc(C)cc(-c2nnc(NC(=O)CCC3CCNC3)s2)c1,329.14416,[M-H]-,20.0,val,Cc1cc(C)cc(-c2nnc(NC(=O)CCC3CCNC3)s2)c1 +470025,Cc1cc(C)cc(-c2nnc(NC(=O)CCC3CCNC3)s2)c1,329.14416,[M-H]-,20.0,val,Cc1cc(C)cc(-c2nnc(NC(=O)CCC3CCNC3)s2)c1 +470026,Cc1cc(C)cc(-c2nnc(NC(=O)CCC3CCNC3)s2)c1,329.14416,[M-H]-,60.0,val,Cc1cc(C)cc(-c2nnc(NC(=O)CCC3CCNC3)s2)c1 +470027,Cc1cc(C)cc(-c2nnc(NC(=O)CCC3CCNC3)s2)c1,329.14416,[M-H]-,20.0,val,Cc1cc(C)cc(-c2nnc(NC(=O)CCC3CCNC3)s2)c1 +470028,Cc1cc(C)cc(-c2nnc(NC(=O)CCC3CCNC3)s2)c1,329.14416,[M-H]-,45.0,val,Cc1cc(C)cc(-c2nnc(NC(=O)CCC3CCNC3)s2)c1 +470029,Cc1cc(C)cc(-c2nnc(NC(=O)CCC3CCNC3)s2)c1,329.14416,[M-H]-,60.0,val,Cc1cc(C)cc(-c2nnc(NC(=O)CCC3CCNC3)s2)c1 +470030,Cc1cc(C)cc(-c2nnc(NC(=O)CCC3CCNC3)s2)c1,329.14416,[M-H]-,20.0,val,Cc1cc(C)cc(-c2nnc(NC(=O)CCC3CCNC3)s2)c1 +470031,Cc1cc(C)cc(-c2nnc(NC(=O)CCC3CCNC3)s2)c1,329.14416,[M-H]-,45.0,val,Cc1cc(C)cc(-c2nnc(NC(=O)CCC3CCNC3)s2)c1 +470032,CCN1CCC(CNC(=O)c2nc(-c3ccccc3)ns2)CC1,331.15871,[M+H]+,20.0,val,CCN1CCC(CNC(=O)c2nc(-c3ccccc3)ns2)CC1 +470033,CCN1CCC(CNC(=O)c2nc(-c3ccccc3)ns2)CC1,331.15871,[M+H]+,20.0,val,CCN1CCC(CNC(=O)c2nc(-c3ccccc3)ns2)CC1 +470034,CCN1CCC(CNC(=O)c2nc(-c3ccccc3)ns2)CC1,331.15871,[M+H]+,60.0,val,CCN1CCC(CNC(=O)c2nc(-c3ccccc3)ns2)CC1 +470035,CCN1CCC(CNC(=O)c2nc(-c3ccccc3)ns2)CC1,331.15871,[M+H]+,30.0,val,CCN1CCC(CNC(=O)c2nc(-c3ccccc3)ns2)CC1 +470036,CCN1CCC(CNC(=O)c2nc(-c3ccccc3)ns2)CC1,331.15871,[M+H]+,20.0,val,CCN1CCC(CNC(=O)c2nc(-c3ccccc3)ns2)CC1 +470037,CCN1CCC(CNC(=O)c2nc(-c3ccccc3)ns2)CC1,331.15871,[M+H]+,60.0,val,CCN1CCC(CNC(=O)c2nc(-c3ccccc3)ns2)CC1 +470038,CCN1CCC(CNC(=O)c2nc(-c3ccccc3)ns2)CC1,331.15871,[M+H]+,30.0,val,CCN1CCC(CNC(=O)c2nc(-c3ccccc3)ns2)CC1 +470039,CCN1CCC(CNC(=O)c2nc(-c3ccccc3)ns2)CC1,331.15871,[M+H]+,20.0,val,CCN1CCC(CNC(=O)c2nc(-c3ccccc3)ns2)CC1 +470040,CNc1nc(C(=O)N2CCN(c3cccc(C)c3C)CC2)cs1,331.15871,[M+H]+,20.0,val,CNc1nc(C(=O)N2CCN(c3cccc(C)c3C)CC2)cs1 +470041,CNc1nc(C(=O)N2CCN(c3cccc(C)c3C)CC2)cs1,331.15871,[M+H]+,20.0,val,CNc1nc(C(=O)N2CCN(c3cccc(C)c3C)CC2)cs1 +470042,CNc1nc(C(=O)N2CCN(c3cccc(C)c3C)CC2)cs1,331.15871,[M+H]+,30.0,val,CNc1nc(C(=O)N2CCN(c3cccc(C)c3C)CC2)cs1 +470043,CNc1nc(C(=O)N2CCN(c3cccc(C)c3C)CC2)cs1,331.15871,[M+H]+,60.0,val,CNc1nc(C(=O)N2CCN(c3cccc(C)c3C)CC2)cs1 +470044,CNc1nc(C(=O)N2CCN(c3cccc(C)c3C)CC2)cs1,331.15871,[M+H]+,15.0,val,CNc1nc(C(=O)N2CCN(c3cccc(C)c3C)CC2)cs1 +470045,CNc1nc(C(=O)N2CCN(c3cccc(C)c3C)CC2)cs1,331.15871,[M+H]+,20.0,val,CNc1nc(C(=O)N2CCN(c3cccc(C)c3C)CC2)cs1 +470046,CNc1nc(C(=O)N2CCN(c3cccc(C)c3C)CC2)cs1,331.15871,[M+H]+,60.0,val,CNc1nc(C(=O)N2CCN(c3cccc(C)c3C)CC2)cs1 +470047,CNc1nc(C(=O)N2CCN(c3cccc(C)c3C)CC2)cs1,331.15871,[M+H]+,20.0,val,CNc1nc(C(=O)N2CCN(c3cccc(C)c3C)CC2)cs1 +470048,Cc1cc(C)cc(-c2nnc(NC(=O)CCC3CCNC3)s2)c1,331.15871,[M+H]+,20.0,val,Cc1cc(C)cc(-c2nnc(NC(=O)CCC3CCNC3)s2)c1 +470049,Cc1cc(C)cc(-c2nnc(NC(=O)CCC3CCNC3)s2)c1,331.15871,[M+H]+,20.0,val,Cc1cc(C)cc(-c2nnc(NC(=O)CCC3CCNC3)s2)c1 +470050,Cc1cc(C)cc(-c2nnc(NC(=O)CCC3CCNC3)s2)c1,331.15871,[M+H]+,60.0,val,Cc1cc(C)cc(-c2nnc(NC(=O)CCC3CCNC3)s2)c1 +470051,Cc1cc(C)cc(-c2nnc(NC(=O)CCC3CCNC3)s2)c1,331.15871,[M+H]+,15.0,val,Cc1cc(C)cc(-c2nnc(NC(=O)CCC3CCNC3)s2)c1 +470052,Cc1cc(C)cc(-c2nnc(NC(=O)CCC3CCNC3)s2)c1,331.15871,[M+H]+,20.0,val,Cc1cc(C)cc(-c2nnc(NC(=O)CCC3CCNC3)s2)c1 +470053,Cc1cc(C)cc(-c2nnc(NC(=O)CCC3CCNC3)s2)c1,331.15871,[M+H]+,60.0,val,Cc1cc(C)cc(-c2nnc(NC(=O)CCC3CCNC3)s2)c1 +470054,Cc1cc(C)cc(-c2nnc(NC(=O)CCC3CCNC3)s2)c1,331.15871,[M+H]+,15.0,val,Cc1cc(C)cc(-c2nnc(NC(=O)CCC3CCNC3)s2)c1 +470055,Cc1cc(C)cc(-c2nnc(NC(=O)CCC3CCNC3)s2)c1,331.15871,[M+H]+,20.0,val,Cc1cc(C)cc(-c2nnc(NC(=O)CCC3CCNC3)s2)c1 +470056,CNC(=O)[C@@H]1Cc2ccccc2CN1Cc1cnc(N(C)C)s1,331.15871,[M+H]+,20.0,val,CNC(=O)[C@@H]1Cc2ccccc2CN1Cc1cnc(N(C)C)s1 +470057,CNC(=O)[C@@H]1Cc2ccccc2CN1Cc1cnc(N(C)C)s1,331.15871,[M+H]+,20.0,val,CNC(=O)[C@@H]1Cc2ccccc2CN1Cc1cnc(N(C)C)s1 +470058,CNC(=O)[C@@H]1Cc2ccccc2CN1Cc1cnc(N(C)C)s1,331.15871,[M+H]+,60.0,val,CNC(=O)[C@@H]1Cc2ccccc2CN1Cc1cnc(N(C)C)s1 +470059,CNC(=O)[C@@H]1Cc2ccccc2CN1Cc1cnc(N(C)C)s1,331.15871,[M+H]+,30.0,val,CNC(=O)[C@@H]1Cc2ccccc2CN1Cc1cnc(N(C)C)s1 +470060,CNC(=O)[C@@H]1Cc2ccccc2CN1Cc1cnc(N(C)C)s1,331.15871,[M+H]+,20.0,val,CNC(=O)[C@@H]1Cc2ccccc2CN1Cc1cnc(N(C)C)s1 +470061,O=C(Cc1cccs1)N1CCCCC1c1nncn1CC1CC1,331.15871,[M+H]+,20.0,val,O=C(Cc1cccs1)N1CCCCC1c1nncn1CC1CC1 +470062,O=C(Cc1cccs1)N1CCCCC1c1nncn1CC1CC1,331.15871,[M+H]+,20.0,val,O=C(Cc1cccs1)N1CCCCC1c1nncn1CC1CC1 +470063,O=C(Cc1cccs1)N1CCCCC1c1nncn1CC1CC1,331.15871,[M+H]+,60.0,val,O=C(Cc1cccs1)N1CCCCC1c1nncn1CC1CC1 +470064,O=C(Cc1cccs1)N1CCCCC1c1nncn1CC1CC1,331.15871,[M+H]+,30.0,val,O=C(Cc1cccs1)N1CCCCC1c1nncn1CC1CC1 +470065,O=C(Cc1cccs1)N1CCCCC1c1nncn1CC1CC1,331.15871,[M+H]+,20.0,val,O=C(Cc1cccs1)N1CCCCC1c1nncn1CC1CC1 +470066,O=C(Cc1cccs1)N1CCCCC1c1nncn1CC1CC1,331.15871,[M+H]+,60.0,val,O=C(Cc1cccs1)N1CCCCC1c1nncn1CC1CC1 +470067,O=C(Cc1cccs1)N1CCCCC1c1nncn1CC1CC1,331.15871,[M+H]+,30.0,val,O=C(Cc1cccs1)N1CCCCC1c1nncn1CC1CC1 +470068,O=C(Cc1cccs1)N1CCCCC1c1nncn1CC1CC1,331.15871,[M+H]+,20.0,val,O=C(Cc1cccs1)N1CCCCC1c1nncn1CC1CC1 +470069,Cc1ccccc1Cc1n[nH]c(SCCN2CCCC2)nc1=O,329.14416,[M-H]-,20.0,val,Cc1ccccc1Cc1n[nH]c(SCCN2CCCC2)nc1=O +470070,Cc1ccccc1Cc1n[nH]c(SCCN2CCCC2)nc1=O,329.14416,[M-H]-,20.0,val,Cc1ccccc1Cc1n[nH]c(SCCN2CCCC2)nc1=O +470071,Cc1ccccc1Cc1n[nH]c(SCCN2CCCC2)nc1=O,329.14416,[M-H]-,45.0,val,Cc1ccccc1Cc1n[nH]c(SCCN2CCCC2)nc1=O +470072,Cc1ccccc1Cc1n[nH]c(SCCN2CCCC2)nc1=O,329.14416,[M-H]-,60.0,val,Cc1ccccc1Cc1n[nH]c(SCCN2CCCC2)nc1=O +470073,Cc1ccccc1Cc1n[nH]c(SCCN2CCCC2)nc1=O,329.14416,[M-H]-,20.0,val,Cc1ccccc1Cc1n[nH]c(SCCN2CCCC2)nc1=O +470074,Cc1ccccc1Cc1n[nH]c(SCCN2CCCC2)nc1=O,329.14416,[M-H]-,20.0,val,Cc1ccccc1Cc1n[nH]c(SCCN2CCCC2)nc1=O +470075,Cc1ccccc1Cc1n[nH]c(SCCN2CCCC2)nc1=O,329.14416,[M-H]-,45.0,val,Cc1ccccc1Cc1n[nH]c(SCCN2CCCC2)nc1=O +470076,Cc1ccccc1Cc1n[nH]c(SCCN2CCCC2)nc1=O,329.14416,[M-H]-,60.0,val,Cc1ccccc1Cc1n[nH]c(SCCN2CCCC2)nc1=O +470077,CCCCCCSc1nnc2c(n1)OC(C)Nc1ccccc1-2,329.14416,[M-H]-,20.0,val,CCCCCCSc1nnc2c(n1)OC(C)Nc1ccccc1-2 +470078,CCCCCCSc1nnc2c(n1)OC(C)Nc1ccccc1-2,329.14416,[M-H]-,20.0,val,CCCCCCSc1nnc2c(n1)OC(C)Nc1ccccc1-2 +470079,CCCCCCSc1nnc2c(n1)OC(C)Nc1ccccc1-2,329.14416,[M-H]-,45.0,val,CCCCCCSc1nnc2c(n1)OC(C)Nc1ccccc1-2 +470080,CCCCCCSc1nnc2c(n1)OC(C)Nc1ccccc1-2,329.14416,[M-H]-,60.0,val,CCCCCCSc1nnc2c(n1)OC(C)Nc1ccccc1-2 +470081,CCCCCCSc1nnc2c(n1)OC(C)Nc1ccccc1-2,329.14416,[M-H]-,20.0,val,CCCCCCSc1nnc2c(n1)OC(C)Nc1ccccc1-2 +470082,CCCCCCSc1nnc2c(n1)OC(C)Nc1ccccc1-2,329.14416,[M-H]-,20.0,val,CCCCCCSc1nnc2c(n1)OC(C)Nc1ccccc1-2 +470083,CCCCCCSc1nnc2c(n1)OC(C)Nc1ccccc1-2,329.14416,[M-H]-,45.0,val,CCCCCCSc1nnc2c(n1)OC(C)Nc1ccccc1-2 +470084,CCCCCCSc1nnc2c(n1)OC(C)Nc1ccccc1-2,329.14416,[M-H]-,60.0,val,CCCCCCSc1nnc2c(n1)OC(C)Nc1ccccc1-2 +470085,Cc1cnccc1OCC1CCN(c2nc(C3CC3)ns2)CC1,331.15871,[M+H]+,20.0,val,Cc1cnccc1OCC1CCN(c2nc(C3CC3)ns2)CC1 +470086,Cc1cnccc1OCC1CCN(c2nc(C3CC3)ns2)CC1,331.15871,[M+H]+,20.0,val,Cc1cnccc1OCC1CCN(c2nc(C3CC3)ns2)CC1 +470087,Cc1cnccc1OCC1CCN(c2nc(C3CC3)ns2)CC1,331.15871,[M+H]+,60.0,val,Cc1cnccc1OCC1CCN(c2nc(C3CC3)ns2)CC1 +470088,Cc1cnccc1OCC1CCN(c2nc(C3CC3)ns2)CC1,331.15871,[M+H]+,15.0,val,Cc1cnccc1OCC1CCN(c2nc(C3CC3)ns2)CC1 +470089,Cc1cnccc1OCC1CCN(c2nc(C3CC3)ns2)CC1,331.15871,[M+H]+,20.0,val,Cc1cnccc1OCC1CCN(c2nc(C3CC3)ns2)CC1 +470090,Cc1cnccc1OCC1CCN(c2nc(C3CC3)ns2)CC1,331.15871,[M+H]+,15.0,val,Cc1cnccc1OCC1CCN(c2nc(C3CC3)ns2)CC1 +470091,Cc1cnccc1OCC1CCN(c2nc(C3CC3)ns2)CC1,331.15871,[M+H]+,20.0,val,Cc1cnccc1OCC1CCN(c2nc(C3CC3)ns2)CC1 +470092,Cc1cnccc1OCC1CCN(c2nc(C3CC3)ns2)CC1,331.15871,[M+H]+,60.0,val,Cc1cnccc1OCC1CCN(c2nc(C3CC3)ns2)CC1 +470093,Cc1ccnc(Nc2nc(C)c(C(=O)N3CCC(C)CC3)s2)c1,331.15871,[M+H]+,20.0,val,Cc1ccnc(Nc2nc(C)c(C(=O)N3CCC(C)CC3)s2)c1 +470094,Cc1ccnc(Nc2nc(C)c(C(=O)N3CCC(C)CC3)s2)c1,331.15871,[M+H]+,20.0,val,Cc1ccnc(Nc2nc(C)c(C(=O)N3CCC(C)CC3)s2)c1 +470095,Cc1ccnc(Nc2nc(C)c(C(=O)N3CCC(C)CC3)s2)c1,331.15871,[M+H]+,45.0,val,Cc1ccnc(Nc2nc(C)c(C(=O)N3CCC(C)CC3)s2)c1 +470096,Cc1ccnc(Nc2nc(C)c(C(=O)N3CCC(C)CC3)s2)c1,331.15871,[M+H]+,60.0,val,Cc1ccnc(Nc2nc(C)c(C(=O)N3CCC(C)CC3)s2)c1 +470097,Cc1ccnc(Nc2nc(C)c(C(=O)N3CCC(C)CC3)s2)c1,331.15871,[M+H]+,20.0,val,Cc1ccnc(Nc2nc(C)c(C(=O)N3CCC(C)CC3)s2)c1 +470098,Cc1ccnc(Nc2nc(C)c(C(=O)N3CCC(C)CC3)s2)c1,331.15871,[M+H]+,45.0,val,Cc1ccnc(Nc2nc(C)c(C(=O)N3CCC(C)CC3)s2)c1 +470099,Cc1ccnc(Nc2nc(C)c(C(=O)N3CCC(C)CC3)s2)c1,331.15871,[M+H]+,60.0,val,Cc1ccnc(Nc2nc(C)c(C(=O)N3CCC(C)CC3)s2)c1 +470100,Cc1ccnc(Nc2nc(C)c(C(=O)N3CCC(C)CC3)s2)c1,331.15871,[M+H]+,20.0,val,Cc1ccnc(Nc2nc(C)c(C(=O)N3CCC(C)CC3)s2)c1 +470101,CCCCCCSc1nnc2c(n1)OC(C)Nc1ccccc1-2,331.15871,[M+H]+,20.0,val,CCCCCCSc1nnc2c(n1)OC(C)Nc1ccccc1-2 +470102,CCCCCCSc1nnc2c(n1)OC(C)Nc1ccccc1-2,331.15871,[M+H]+,20.0,val,CCCCCCSc1nnc2c(n1)OC(C)Nc1ccccc1-2 +470103,CCCCCCSc1nnc2c(n1)OC(C)Nc1ccccc1-2,331.15871,[M+H]+,60.0,val,CCCCCCSc1nnc2c(n1)OC(C)Nc1ccccc1-2 +470104,CCCCCCSc1nnc2c(n1)OC(C)Nc1ccccc1-2,331.15871,[M+H]+,30.0,val,CCCCCCSc1nnc2c(n1)OC(C)Nc1ccccc1-2 +470105,CCCCCCSc1nnc2c(n1)OC(C)Nc1ccccc1-2,331.15871,[M+H]+,20.0,val,CCCCCCSc1nnc2c(n1)OC(C)Nc1ccccc1-2 +470106,CCCCCCSc1nnc2c(n1)OC(C)Nc1ccccc1-2,331.15871,[M+H]+,45.0,val,CCCCCCSc1nnc2c(n1)OC(C)Nc1ccccc1-2 +470107,CCCCCCSc1nnc2c(n1)OC(C)Nc1ccccc1-2,331.15871,[M+H]+,60.0,val,CCCCCCSc1nnc2c(n1)OC(C)Nc1ccccc1-2 +470108,CCCCCCSc1nnc2c(n1)OC(C)Nc1ccccc1-2,331.15871,[M+H]+,20.0,val,CCCCCCSc1nnc2c(n1)OC(C)Nc1ccccc1-2 +470109,CC(C)c1nnc2sc(COc3ccc(C(C)(C)C)cc3)nn12,331.15871,[M+H]+,20.0,val,CC(C)c1nnc2sc(COc3ccc(C(C)(C)C)cc3)nn12 +470110,CC(C)c1nnc2sc(COc3ccc(C(C)(C)C)cc3)nn12,331.15871,[M+H]+,20.0,val,CC(C)c1nnc2sc(COc3ccc(C(C)(C)C)cc3)nn12 +470111,CC(C)c1nnc2sc(COc3ccc(C(C)(C)C)cc3)nn12,331.15871,[M+H]+,30.0,val,CC(C)c1nnc2sc(COc3ccc(C(C)(C)C)cc3)nn12 +470112,CC(C)c1nnc2sc(COc3ccc(C(C)(C)C)cc3)nn12,331.15871,[M+H]+,60.0,val,CC(C)c1nnc2sc(COc3ccc(C(C)(C)C)cc3)nn12 +470113,CC(C)c1nnc2sc(COc3ccc(C(C)(C)C)cc3)nn12,331.15871,[M+H]+,20.0,val,CC(C)c1nnc2sc(COc3ccc(C(C)(C)C)cc3)nn12 +470114,CC(C)c1nnc2sc(COc3ccc(C(C)(C)C)cc3)nn12,331.15871,[M+H]+,45.0,val,CC(C)c1nnc2sc(COc3ccc(C(C)(C)C)cc3)nn12 +470115,CC(C)c1nnc2sc(COc3ccc(C(C)(C)C)cc3)nn12,331.15871,[M+H]+,20.0,val,CC(C)c1nnc2sc(COc3ccc(C(C)(C)C)cc3)nn12 +470116,CC(C)c1nnc2sc(COc3ccc(C(C)(C)C)cc3)nn12,331.15871,[M+H]+,60.0,val,CC(C)c1nnc2sc(COc3ccc(C(C)(C)C)cc3)nn12 +470117,Cc1ccccc1Cc1n[nH]c(SCCN2CCCC2)nc1=O,331.15871,[M+H]+,20.0,val,Cc1ccccc1Cc1n[nH]c(SCCN2CCCC2)nc1=O +470118,Cc1ccccc1Cc1n[nH]c(SCCN2CCCC2)nc1=O,331.15871,[M+H]+,20.0,val,Cc1ccccc1Cc1n[nH]c(SCCN2CCCC2)nc1=O +470119,Cc1ccccc1Cc1n[nH]c(SCCN2CCCC2)nc1=O,331.15871,[M+H]+,60.0,val,Cc1ccccc1Cc1n[nH]c(SCCN2CCCC2)nc1=O +470120,Cc1ccccc1Cc1n[nH]c(SCCN2CCCC2)nc1=O,331.15871,[M+H]+,30.0,val,Cc1ccccc1Cc1n[nH]c(SCCN2CCCC2)nc1=O +470121,Cc1ccccc1Cc1n[nH]c(SCCN2CCCC2)nc1=O,331.15871,[M+H]+,20.0,val,Cc1ccccc1Cc1n[nH]c(SCCN2CCCC2)nc1=O +470122,Cc1ccccc1Cc1n[nH]c(SCCN2CCCC2)nc1=O,331.15871,[M+H]+,20.0,val,Cc1ccccc1Cc1n[nH]c(SCCN2CCCC2)nc1=O +470123,Cc1ccccc1Cc1n[nH]c(SCCN2CCCC2)nc1=O,331.15871,[M+H]+,30.0,val,Cc1ccccc1Cc1n[nH]c(SCCN2CCCC2)nc1=O +470124,Cc1ccccc1Cc1n[nH]c(SCCN2CCCC2)nc1=O,331.15871,[M+H]+,60.0,val,Cc1ccccc1Cc1n[nH]c(SCCN2CCCC2)nc1=O +470125,Nc1c2c3c(CCCC3)sc2nc(SCC(=O)N2CCCCC2)n1,407.12171,[M+FA]-,30.0,val,Nc1nc(SCC(=O)N2CCCCC2)nc2sc3c(c12)CCCC3 +470126,Nc1c2c3c(CCCC3)sc2nc(SCC(=O)N2CCCCC2)n1,407.12171,[M+FA]-,20.0,val,Nc1nc(SCC(=O)N2CCCCC2)nc2sc3c(c12)CCCC3 +470127,Nc1c2c3c(CCCC3)sc2nc(SCC(=O)N2CCCCC2)n1,407.12171,[M+FA]-,60.0,val,Nc1nc(SCC(=O)N2CCCCC2)nc2sc3c(c12)CCCC3 +470128,Nc1c2c3c(CCCC3)sc2nc(SCC(=O)N2CCCCC2)n1,363.13078,[M+H]+,20.0,val,Nc1nc(SCC(=O)N2CCCCC2)nc2sc3c(c12)CCCC3 +470129,Nc1c2c3c(CCCC3)sc2nc(SCC(=O)N2CCCCC2)n1,363.13078,[M+H]+,20.0,val,Nc1nc(SCC(=O)N2CCCCC2)nc2sc3c(c12)CCCC3 +470130,Nc1c2c3c(CCCC3)sc2nc(SCC(=O)N2CCCCC2)n1,363.13078,[M+H]+,60.0,val,Nc1nc(SCC(=O)N2CCCCC2)nc2sc3c(c12)CCCC3 +470131,Nc1c2c3c(CCCC3)sc2nc(SCC(=O)N2CCCCC2)n1,363.13078,[M+H]+,15.0,val,Nc1nc(SCC(=O)N2CCCCC2)nc2sc3c(c12)CCCC3 +470132,Nc1c2c3c(CCCC3)sc2nc(SCC(=O)N2CCCCC2)n1,363.13078,[M+H]+,20.0,val,Nc1nc(SCC(=O)N2CCCCC2)nc2sc3c(c12)CCCC3 +470133,Nc1c2c3c(CCCC3)sc2nc(SCC(=O)N2CCCCC2)n1,363.13078,[M+H]+,60.0,val,Nc1nc(SCC(=O)N2CCCCC2)nc2sc3c(c12)CCCC3 +470134,Nc1c2c3c(CCCC3)sc2nc(SCC(=O)N2CCCCC2)n1,363.13078,[M+H]+,15.0,val,Nc1nc(SCC(=O)N2CCCCC2)nc2sc3c(c12)CCCC3 +470135,Nc1c2c3c(CCCC3)sc2nc(SCC(=O)N2CCCCC2)n1,363.13078,[M+H]+,20.0,val,Nc1nc(SCC(=O)N2CCCCC2)nc2sc3c(c12)CCCC3 +470136,CC1(CCC(=O)O)C(=O)C=CC23CC4CC(OC4(C)C2O)C13,305.13945,[M-H]-,20.0,val,CC1(CCC(=O)O)C(=O)C=CC23CC4CC(OC4(C)C2O)C13 +470137,CC1(CCC(=O)O)C(=O)C=CC23CC4CC(OC4(C)C2O)C13,305.13945,[M-H]-,20.0,val,CC1(CCC(=O)O)C(=O)C=CC23CC4CC(OC4(C)C2O)C13 +470138,CC1(CCC(=O)O)C(=O)C=CC23CC4CC(OC4(C)C2O)C13,305.13945,[M-H]-,60.0,val,CC1(CCC(=O)O)C(=O)C=CC23CC4CC(OC4(C)C2O)C13 +470139,CC1(CCC(=O)O)C(=O)C=CC23CC4CC(OC4(C)C2O)C13,305.13945,[M-H]-,20.0,val,CC1(CCC(=O)O)C(=O)C=CC23CC4CC(OC4(C)C2O)C13 +470140,CC1(CCC(=O)O)C(=O)C=CC23CC4CC(OC4(C)C2O)C13,305.13945,[M-H]-,45.0,val,CC1(CCC(=O)O)C(=O)C=CC23CC4CC(OC4(C)C2O)C13 +470141,CC1(CCC(=O)O)C(=O)C=CC23CC4CC(OC4(C)C2O)C13,351.14493,[M+FA]-,20.0,val,CC1(CCC(=O)O)C(=O)C=CC23CC4CC(OC4(C)C2O)C13 +470142,CC1(CCC(=O)O)C(=O)C=CC23CC4CC(OC4(C)C2O)C13,351.14493,[M+FA]-,20.0,val,CC1(CCC(=O)O)C(=O)C=CC23CC4CC(OC4(C)C2O)C13 +470143,CC1(CCC(=O)O)C(=O)C=CC23CC4CC(OC4(C)C2O)C13,351.14493,[M+FA]-,60.0,val,CC1(CCC(=O)O)C(=O)C=CC23CC4CC(OC4(C)C2O)C13 +470144,CC1(CCC(=O)O)C(=O)C=CC23CC4CC(OC4(C)C2O)C13,351.14493,[M+FA]-,15.0,val,CC1(CCC(=O)O)C(=O)C=CC23CC4CC(OC4(C)C2O)C13 +470145,CC1(CCC(=O)O)C(=O)C=CC23CC4CC(OC4(C)C2O)C13,351.14493,[M+FA]-,20.0,val,CC1(CCC(=O)O)C(=O)C=CC23CC4CC(OC4(C)C2O)C13 +470146,C=C1C(=O)O[C@@H]2C=C(COC(C)=O)CCC=C(CO)CC[C@@H]12,324.18055,[M+NH4]+,20.0,val,C=C1C(=O)O[C@@H]2C=C(COC(C)=O)CCC=C(CO)CC[C@@H]12 +470147,C=C1C(=O)O[C@@H]2C=C(COC(C)=O)CCC=C(CO)CC[C@@H]12,324.18055,[M+NH4]+,20.0,val,C=C1C(=O)O[C@@H]2C=C(COC(C)=O)CCC=C(CO)CC[C@@H]12 +470148,C=C1C(=O)O[C@@H]2C=C(COC(C)=O)CCC=C(CO)CC[C@@H]12,324.18055,[M+NH4]+,60.0,val,C=C1C(=O)O[C@@H]2C=C(COC(C)=O)CCC=C(CO)CC[C@@H]12 +470149,C=C1C(=O)O[C@@H]2C=C(COC(C)=O)CCC=C(CO)CC[C@@H]12,324.18055,[M+NH4]+,15.0,val,C=C1C(=O)O[C@@H]2C=C(COC(C)=O)CCC=C(CO)CC[C@@H]12 +470150,C=C1C(=O)O[C@@H]2C=C(COC(C)=O)CCC=C(CO)CC[C@@H]12,324.18055,[M+NH4]+,20.0,val,C=C1C(=O)O[C@@H]2C=C(COC(C)=O)CCC=C(CO)CC[C@@H]12 +470151,C=C1C(=O)O[C@@H]2C=C(COC(C)=O)CCC=C(CO)CC[C@@H]12,329.13594,[M+Na]+,20.0,val,C=C1C(=O)O[C@@H]2C=C(COC(C)=O)CCC=C(CO)CC[C@@H]12 +470152,C=C1C(=O)O[C@@H]2C=C(COC(C)=O)CCC=C(CO)CC[C@@H]12,329.13594,[M+Na]+,20.0,val,C=C1C(=O)O[C@@H]2C=C(COC(C)=O)CCC=C(CO)CC[C@@H]12 +470153,C=C1CCC(OC(C)=O)C2(C)CC3(O)OC(=O)C(C)=C3CC12,307.154,[M+H]+,20.0,val,C=C1CCC(OC(C)=O)C2(C)CC3(O)OC(=O)C(C)=C3CC12 +470154,C=C1CCC(OC(C)=O)C2(C)CC3(O)OC(=O)C(C)=C3CC12,307.154,[M+H]+,20.0,val,C=C1CCC(OC(C)=O)C2(C)CC3(O)OC(=O)C(C)=C3CC12 +470155,C=C1CCC(OC(C)=O)C2(C)CC3(O)OC(=O)C(C)=C3CC12,307.154,[M+H]+,60.0,val,C=C1CCC(OC(C)=O)C2(C)CC3(O)OC(=O)C(C)=C3CC12 +470156,C=C1CCC(OC(C)=O)C2(C)CC3(O)OC(=O)C(C)=C3CC12,307.154,[M+H]+,30.0,val,C=C1CCC(OC(C)=O)C2(C)CC3(O)OC(=O)C(C)=C3CC12 +470157,C=C1CCC(OC(C)=O)C2(C)CC3(O)OC(=O)C(C)=C3CC12,307.154,[M+H]+,20.0,val,C=C1CCC(OC(C)=O)C2(C)CC3(O)OC(=O)C(C)=C3CC12 +470158,C=C1CCC(OC(C)=O)C2(C)CC3(O)OC(=O)C(C)=C3CC12,324.18055,[M+NH4]+,20.0,val,C=C1CCC(OC(C)=O)C2(C)CC3(O)OC(=O)C(C)=C3CC12 +470159,C=C1CCC(OC(C)=O)C2(C)CC3(O)OC(=O)C(C)=C3CC12,324.18055,[M+NH4]+,20.0,val,C=C1CCC(OC(C)=O)C2(C)CC3(O)OC(=O)C(C)=C3CC12 +470160,C=C1CCC(OC(C)=O)C2(C)CC3(O)OC(=O)C(C)=C3CC12,324.18055,[M+NH4]+,60.0,val,C=C1CCC(OC(C)=O)C2(C)CC3(O)OC(=O)C(C)=C3CC12 +470161,C=C1CCC(OC(C)=O)C2(C)CC3(O)OC(=O)C(C)=C3CC12,324.18055,[M+NH4]+,15.0,val,C=C1CCC(OC(C)=O)C2(C)CC3(O)OC(=O)C(C)=C3CC12 +470162,C=C1CCC(OC(C)=O)C2(C)CC3(O)OC(=O)C(C)=C3CC12,324.18055,[M+NH4]+,20.0,val,C=C1CCC(OC(C)=O)C2(C)CC3(O)OC(=O)C(C)=C3CC12 +470163,O=C(NCCN1CCOCC1)c1c(F)ccc(S(=O)(=O)C2CCS(=O)(=O)C2)c1,469.06756,[M+Cl]-,20.0,val,O=C(NCCN1CCOCC1)c1cc(S(=O)(=O)C2CCS(=O)(=O)C2)ccc1F +470164,O=C(NCCN1CCOCC1)c1c(F)ccc(S(=O)(=O)C2CCS(=O)(=O)C2)c1,469.06756,[M+Cl]-,20.0,val,O=C(NCCN1CCOCC1)c1cc(S(=O)(=O)C2CCS(=O)(=O)C2)ccc1F +470165,O=C(NCCN1CCOCC1)c1c(F)ccc(S(=O)(=O)C2CCS(=O)(=O)C2)c1,469.06756,[M+Cl]-,60.0,val,O=C(NCCN1CCOCC1)c1cc(S(=O)(=O)C2CCS(=O)(=O)C2)ccc1F +470166,O=C(NCCN1CCOCC1)c1c(F)ccc(S(=O)(=O)C2CCS(=O)(=O)C2)c1,469.06756,[M+Cl]-,30.0,val,O=C(NCCN1CCOCC1)c1cc(S(=O)(=O)C2CCS(=O)(=O)C2)ccc1F +470167,O=C(NCCN1CCOCC1)c1c(F)ccc(S(=O)(=O)C2CCS(=O)(=O)C2)c1,469.06756,[M+Cl]-,20.0,val,O=C(NCCN1CCOCC1)c1cc(S(=O)(=O)C2CCS(=O)(=O)C2)ccc1F +470168,O=C(NCCN1CCOCC1)c1c(F)ccc(S(=O)(=O)C2CCS(=O)(=O)C2)c1,479.09636,[M+FA]-,20.0,val,O=C(NCCN1CCOCC1)c1cc(S(=O)(=O)C2CCS(=O)(=O)C2)ccc1F +470169,O=C(NCCN1CCOCC1)c1c(F)ccc(S(=O)(=O)C2CCS(=O)(=O)C2)c1,479.09636,[M+FA]-,20.0,val,O=C(NCCN1CCOCC1)c1cc(S(=O)(=O)C2CCS(=O)(=O)C2)ccc1F +470170,O=C(NCCN1CCOCC1)c1c(F)ccc(S(=O)(=O)C2CCS(=O)(=O)C2)c1,479.09636,[M+FA]-,60.0,val,O=C(NCCN1CCOCC1)c1cc(S(=O)(=O)C2CCS(=O)(=O)C2)ccc1F +470171,O=C(NCCN1CCOCC1)c1c(F)ccc(S(=O)(=O)C2CCS(=O)(=O)C2)c1,479.09636,[M+FA]-,15.0,val,O=C(NCCN1CCOCC1)c1cc(S(=O)(=O)C2CCS(=O)(=O)C2)ccc1F +470172,O=C(NCCN1CCOCC1)c1c(F)ccc(S(=O)(=O)C2CCS(=O)(=O)C2)c1,435.10543,[M+H]+,20.0,val,O=C(NCCN1CCOCC1)c1cc(S(=O)(=O)C2CCS(=O)(=O)C2)ccc1F +470173,O=C(NCCN1CCOCC1)c1c(F)ccc(S(=O)(=O)C2CCS(=O)(=O)C2)c1,435.10543,[M+H]+,20.0,val,O=C(NCCN1CCOCC1)c1cc(S(=O)(=O)C2CCS(=O)(=O)C2)ccc1F +470174,O=C(NCCN1CCOCC1)c1c(F)ccc(S(=O)(=O)C2CCS(=O)(=O)C2)c1,435.10543,[M+H]+,60.0,val,O=C(NCCN1CCOCC1)c1cc(S(=O)(=O)C2CCS(=O)(=O)C2)ccc1F +470175,O=C(NCCN1CCOCC1)c1c(F)ccc(S(=O)(=O)C2CCS(=O)(=O)C2)c1,435.10543,[M+H]+,20.0,val,O=C(NCCN1CCOCC1)c1cc(S(=O)(=O)C2CCS(=O)(=O)C2)ccc1F +470176,O=C(NCCN1CCOCC1)c1c(F)ccc(S(=O)(=O)C2CCS(=O)(=O)C2)c1,435.10543,[M+H]+,45.0,val,O=C(NCCN1CCOCC1)c1cc(S(=O)(=O)C2CCS(=O)(=O)C2)ccc1F +470177,O=C(NC1CN2CCC1CC2)C1CCNc2ccccc21,286.19139,[M+H]+,20.0,val,O=C(NC1CN2CCC1CC2)C1CCNc2ccccc21 +470178,O=C(NC1CN2CCC1CC2)C1CCNc2ccccc21,286.19139,[M+H]+,20.0,val,O=C(NC1CN2CCC1CC2)C1CCNc2ccccc21 +470179,O=C(NC1CN2CCC1CC2)C1CCNc2ccccc21,286.19139,[M+H]+,60.0,val,O=C(NC1CN2CCC1CC2)C1CCNc2ccccc21 +470180,O=C(NC1CN2CCC1CC2)C1CCNc2ccccc21,286.19139,[M+H]+,20.0,val,O=C(NC1CN2CCC1CC2)C1CCNc2ccccc21 +470181,O=C(NC1CN2CCC1CC2)C1CCNc2ccccc21,286.19139,[M+H]+,45.0,val,O=C(NC1CN2CCC1CC2)C1CCNc2ccccc21 +470182,O=C(NC1CN2CCC1CC2)C1CCNc2ccccc21,286.19139,[M+H]+,60.0,val,O=C(NC1CN2CCC1CC2)C1CCNc2ccccc21 +470183,O=C(NC1CN2CCC1CC2)C1CCNc2ccccc21,286.19139,[M+H]+,20.0,val,O=C(NC1CN2CCC1CC2)C1CCNc2ccccc21 +470184,O=C(NC1CN2CCC1CC2)C1CCNc2ccccc21,286.19139,[M+H]+,45.0,val,O=C(NC1CN2CCC1CC2)C1CCNc2ccccc21 +470185,COc1ccc(CN(CCN(C)C)c2ccccn2)cc1,286.19139,[M+H]+,20.0,val,COc1ccc(CN(CCN(C)C)c2ccccn2)cc1 +470186,COc1ccc(CN(CCN(C)C)c2ccccn2)cc1,286.19139,[M+H]+,20.0,val,COc1ccc(CN(CCN(C)C)c2ccccn2)cc1 +470187,COc1ccc(CN(CCN(C)C)c2ccccn2)cc1,286.19139,[M+H]+,15.0,val,COc1ccc(CN(CCN(C)C)c2ccccn2)cc1 +470188,COc1ccc(CN(CCN(C)C)c2ccccn2)cc1,286.19139,[M+H]+,60.0,val,COc1ccc(CN(CCN(C)C)c2ccccn2)cc1 +470189,COc1ccc(CN(CCN(C)C)c2ccccn2)cc1,286.19139,[M+H]+,30.0,val,COc1ccc(CN(CCN(C)C)c2ccccn2)cc1 +470190,COc1ccc(CN(CCN(C)C)c2ccccn2)cc1,286.19139,[M+H]+,20.0,val,COc1ccc(CN(CCN(C)C)c2ccccn2)cc1 +470191,COc1ccc(CN(CCN(C)C)c2ccccn2)cc1,286.19139,[M+H]+,60.0,val,COc1ccc(CN(CCN(C)C)c2ccccn2)cc1 +470192,COc1ccc(CN(CCN(C)C)c2ccccn2)cc1,286.19139,[M+H]+,20.0,val,COc1ccc(CN(CCN(C)C)c2ccccn2)cc1 +470193,COc1ccc(CN(CCN(C)C)c2ccccn2)cc1,286.19139,[M+H]+,20.0,val,COc1ccc(CN(CCN(C)C)c2ccccn2)cc1 +470194,COc1ccc(CN(CCN(C)C)c2ccccn2)cc1,286.19139,[M+H]+,20.0,val,COc1ccc(CN(CCN(C)C)c2ccccn2)cc1 +470195,COc1ccc(CN(CCN(C)C)c2ccccn2)cc1,286.19139,[M+H]+,30.0,val,COc1ccc(CN(CCN(C)C)c2ccccn2)cc1 +470196,COc1ccc(CN(CCN(C)C)c2ccccn2)cc1,286.19139,[M+H]+,60.0,val,COc1ccc(CN(CCN(C)C)c2ccccn2)cc1 +470197,COc1ccc(CN(CCN(C)C)c2ccccn2)cc1,286.19139,[M+H]+,15.0,val,COc1ccc(CN(CCN(C)C)c2ccccn2)cc1 +470198,COc1ccc(CN(CCN(C)C)c2ccccn2)cc1,286.19139,[M+H]+,20.0,val,COc1ccc(CN(CCN(C)C)c2ccccn2)cc1 +470199,COc1ccc(CN(CCN(C)C)c2ccccn2)cc1,286.19139,[M+H]+,60.0,val,COc1ccc(CN(CCN(C)C)c2ccccn2)cc1 +470200,COc1ccc(CN(CCN(C)C)c2ccccn2)cc1,286.19139,[M+H]+,20.0,val,COc1ccc(CN(CCN(C)C)c2ccccn2)cc1 +470201,CC1(C)CCC(NC(=O)N2CCNC(=O)C2)c2ccccc21,346.17723,[M+FA]-,20.0,val,CC1(C)CCC(NC(=O)N2CCNC(=O)C2)c2ccccc21 +470202,CC1(C)CCC(NC(=O)N2CCNC(=O)C2)c2ccccc21,346.17723,[M+FA]-,20.0,val,CC1(C)CCC(NC(=O)N2CCNC(=O)C2)c2ccccc21 +470203,CC1(C)CCC(NC(=O)N2CCNC(=O)C2)c2ccccc21,346.17723,[M+FA]-,60.0,val,CC1(C)CCC(NC(=O)N2CCNC(=O)C2)c2ccccc21 +470204,CC1(C)CCC(NC(=O)N2CCNC(=O)C2)c2ccccc21,346.17723,[M+FA]-,15.0,val,CC1(C)CCC(NC(=O)N2CCNC(=O)C2)c2ccccc21 +470205,CC1(C)CCC(NC(=O)N2CCNC(=O)C2)c2ccccc21,346.17723,[M+FA]-,20.0,val,CC1(C)CCC(NC(=O)N2CCNC(=O)C2)c2ccccc21 +470206,CCc1c(NC(=O)NC(C)c2cc(C)cc(C)c2)c(C)no1,300.17175,[M-H]-,20.0,val,CCc1onc(C)c1NC(=O)NC(C)c1cc(C)cc(C)c1 +470207,CCc1c(NC(=O)NC(C)c2cc(C)cc(C)c2)c(C)no1,300.17175,[M-H]-,20.0,val,CCc1onc(C)c1NC(=O)NC(C)c1cc(C)cc(C)c1 +470208,CCc1c(NC(=O)NC(C)c2cc(C)cc(C)c2)c(C)no1,300.17175,[M-H]-,60.0,val,CCc1onc(C)c1NC(=O)NC(C)c1cc(C)cc(C)c1 +470209,CCc1c(NC(=O)NC(C)c2cc(C)cc(C)c2)c(C)no1,300.17175,[M-H]-,15.0,val,CCc1onc(C)c1NC(=O)NC(C)c1cc(C)cc(C)c1 +470210,CCc1c(NC(=O)NC(C)c2cc(C)cc(C)c2)c(C)no1,300.17175,[M-H]-,20.0,val,CCc1onc(C)c1NC(=O)NC(C)c1cc(C)cc(C)c1 +470211,CCc1c(NC(=O)NC(C)c2cc(C)cc(C)c2)c(C)no1,336.14843,[M+Cl]-,20.0,val,CCc1onc(C)c1NC(=O)NC(C)c1cc(C)cc(C)c1 +470212,CCc1c(NC(=O)NC(C)c2cc(C)cc(C)c2)c(C)no1,336.14843,[M+Cl]-,15.0,val,CCc1onc(C)c1NC(=O)NC(C)c1cc(C)cc(C)c1 +470213,CCc1c(NC(=O)NC(C)c2cc(C)cc(C)c2)c(C)no1,346.17723,[M+FA]-,20.0,val,CCc1onc(C)c1NC(=O)NC(C)c1cc(C)cc(C)c1 +470214,CCc1c(NC(=O)NC(C)c2cc(C)cc(C)c2)c(C)no1,346.17723,[M+FA]-,20.0,val,CCc1onc(C)c1NC(=O)NC(C)c1cc(C)cc(C)c1 +470215,CCc1c(NC(=O)NC(C)c2cc(C)cc(C)c2)c(C)no1,346.17723,[M+FA]-,60.0,val,CCc1onc(C)c1NC(=O)NC(C)c1cc(C)cc(C)c1 +470216,CCc1c(NC(=O)NC(C)c2cc(C)cc(C)c2)c(C)no1,346.17723,[M+FA]-,15.0,val,CCc1onc(C)c1NC(=O)NC(C)c1cc(C)cc(C)c1 +470217,CCc1c(NC(=O)NC(C)c2cc(C)cc(C)c2)c(C)no1,346.17723,[M+FA]-,20.0,val,CCc1onc(C)c1NC(=O)NC(C)c1cc(C)cc(C)c1 +470218,CCc1c(NC(=O)NC(C)c2cc(C)cc(C)c2)c(C)no1,346.17723,[M+FA]-,60.0,val,CCc1onc(C)c1NC(=O)NC(C)c1cc(C)cc(C)c1 +470219,CCc1c(NC(=O)NC(C)c2cc(C)cc(C)c2)c(C)no1,346.17723,[M+FA]-,15.0,val,CCc1onc(C)c1NC(=O)NC(C)c1cc(C)cc(C)c1 +470220,CCc1c(NC(=O)NC(C)c2cc(C)cc(C)c2)c(C)no1,346.17723,[M+FA]-,20.0,val,CCc1onc(C)c1NC(=O)NC(C)c1cc(C)cc(C)c1 +470221,O=C(Nc1ccncc1)C1CCCCC1C(=O)N1CCCC1,300.17175,[M-H]-,20.0,val,O=C(Nc1ccncc1)C1CCCCC1C(=O)N1CCCC1 +470222,O=C(Nc1ccncc1)C1CCCCC1C(=O)N1CCCC1,300.17175,[M-H]-,20.0,val,O=C(Nc1ccncc1)C1CCCCC1C(=O)N1CCCC1 +470223,O=C(Nc1ccncc1)C1CCCCC1C(=O)N1CCCC1,300.17175,[M-H]-,60.0,val,O=C(Nc1ccncc1)C1CCCCC1C(=O)N1CCCC1 +470224,O=C(Nc1ccncc1)C1CCCCC1C(=O)N1CCCC1,300.17175,[M-H]-,20.0,val,O=C(Nc1ccncc1)C1CCCCC1C(=O)N1CCCC1 +470225,O=C(Nc1ccncc1)C1CCCCC1C(=O)N1CCCC1,300.17175,[M-H]-,45.0,val,O=C(Nc1ccncc1)C1CCCCC1C(=O)N1CCCC1 +470226,Cc1c2c(CCNC(=O)NC3CCOCC3)c[nH]c2ccc1,300.17175,[M-H]-,20.0,val,Cc1cccc2[nH]cc(CCNC(=O)NC3CCOCC3)c12 +470227,Cc1c2c(CCNC(=O)NC3CCOCC3)c[nH]c2ccc1,300.17175,[M-H]-,20.0,val,Cc1cccc2[nH]cc(CCNC(=O)NC3CCOCC3)c12 +470228,Cc1c2c(CCNC(=O)NC3CCOCC3)c[nH]c2ccc1,300.17175,[M-H]-,60.0,val,Cc1cccc2[nH]cc(CCNC(=O)NC3CCOCC3)c12 +470229,Cc1c2c(CCNC(=O)NC3CCOCC3)c[nH]c2ccc1,300.17175,[M-H]-,30.0,val,Cc1cccc2[nH]cc(CCNC(=O)NC3CCOCC3)c12 +470230,Cc1c2c(CCNC(=O)NC3CCOCC3)c[nH]c2ccc1,300.17175,[M-H]-,20.0,val,Cc1cccc2[nH]cc(CCNC(=O)NC3CCOCC3)c12 +470231,Cc1c2c(CCNC(=O)NC3CCOCC3)c[nH]c2ccc1,300.17175,[M-H]-,60.0,val,Cc1cccc2[nH]cc(CCNC(=O)NC3CCOCC3)c12 +470232,Cc1c2c(CCNC(=O)NC3CCOCC3)c[nH]c2ccc1,300.17175,[M-H]-,30.0,val,Cc1cccc2[nH]cc(CCNC(=O)NC3CCOCC3)c12 +470233,Cc1c2c(CCNC(=O)NC3CCOCC3)c[nH]c2ccc1,300.17175,[M-H]-,20.0,val,Cc1cccc2[nH]cc(CCNC(=O)NC3CCOCC3)c12 +470234,Cc1c2c(CCNC(=O)NC3CCOCC3)c[nH]c2ccc1,346.17723,[M+FA]-,20.0,val,Cc1cccc2[nH]cc(CCNC(=O)NC3CCOCC3)c12 +470235,Cc1c2c(CCNC(=O)NC3CCOCC3)c[nH]c2ccc1,346.17723,[M+FA]-,20.0,val,Cc1cccc2[nH]cc(CCNC(=O)NC3CCOCC3)c12 +470236,Cc1c2c(CCNC(=O)NC3CCOCC3)c[nH]c2ccc1,346.17723,[M+FA]-,60.0,val,Cc1cccc2[nH]cc(CCNC(=O)NC3CCOCC3)c12 +470237,Cc1c2c(CCNC(=O)NC3CCOCC3)c[nH]c2ccc1,346.17723,[M+FA]-,15.0,val,Cc1cccc2[nH]cc(CCNC(=O)NC3CCOCC3)c12 +470238,Cc1c2c(CCNC(=O)NC3CCOCC3)c[nH]c2ccc1,346.17723,[M+FA]-,20.0,val,Cc1cccc2[nH]cc(CCNC(=O)NC3CCOCC3)c12 +470239,CNC(=O)Cc1ccc(NC(=O)N2CCCC2C2CC2)cc1,300.17175,[M-H]-,30.0,val,CNC(=O)Cc1ccc(NC(=O)N2CCCC2C2CC2)cc1 +470240,CNC(=O)Cc1ccc(NC(=O)N2CCCC2C2CC2)cc1,300.17175,[M-H]-,20.0,val,CNC(=O)Cc1ccc(NC(=O)N2CCCC2C2CC2)cc1 +470241,CNC(=O)Cc1ccc(NC(=O)N2CCCC2C2CC2)cc1,300.17175,[M-H]-,30.0,val,CNC(=O)Cc1ccc(NC(=O)N2CCCC2C2CC2)cc1 +470242,CCOc1ccc(N(CC)C(=O)c2c(C)n(C)nc2C)cc1,302.1863,[M+H]+,20.0,val,CCOc1ccc(N(CC)C(=O)c2c(C)nn(C)c2C)cc1 +470243,CCOc1ccc(N(CC)C(=O)c2c(C)n(C)nc2C)cc1,302.1863,[M+H]+,20.0,val,CCOc1ccc(N(CC)C(=O)c2c(C)nn(C)c2C)cc1 +470244,CCOc1ccc(N(CC)C(=O)c2c(C)n(C)nc2C)cc1,302.1863,[M+H]+,60.0,val,CCOc1ccc(N(CC)C(=O)c2c(C)nn(C)c2C)cc1 +470245,CCOc1ccc(N(CC)C(=O)c2c(C)n(C)nc2C)cc1,302.1863,[M+H]+,30.0,val,CCOc1ccc(N(CC)C(=O)c2c(C)nn(C)c2C)cc1 +470246,CCOc1ccc(N(CC)C(=O)c2c(C)n(C)nc2C)cc1,302.1863,[M+H]+,20.0,val,CCOc1ccc(N(CC)C(=O)c2c(C)nn(C)c2C)cc1 +470247,CCOc1ccc(N(CC)C(=O)c2c(C)n(C)nc2C)cc1,302.1863,[M+H]+,60.0,val,CCOc1ccc(N(CC)C(=O)c2c(C)nn(C)c2C)cc1 +470248,CCOc1ccc(N(CC)C(=O)c2c(C)n(C)nc2C)cc1,302.1863,[M+H]+,30.0,val,CCOc1ccc(N(CC)C(=O)c2c(C)nn(C)c2C)cc1 +470249,CCOc1ccc(N(CC)C(=O)c2c(C)n(C)nc2C)cc1,302.1863,[M+H]+,20.0,val,CCOc1ccc(N(CC)C(=O)c2c(C)nn(C)c2C)cc1 +470250,O=C(Nc1ccncc1)C1CCCCC1C(=O)N1CCCC1,302.1863,[M+H]+,20.0,val,O=C(Nc1ccncc1)C1CCCCC1C(=O)N1CCCC1 +470251,O=C(Nc1ccncc1)C1CCCCC1C(=O)N1CCCC1,302.1863,[M+H]+,20.0,val,O=C(Nc1ccncc1)C1CCCCC1C(=O)N1CCCC1 +470252,O=C(Nc1ccncc1)C1CCCCC1C(=O)N1CCCC1,302.1863,[M+H]+,60.0,val,O=C(Nc1ccncc1)C1CCCCC1C(=O)N1CCCC1 +470253,O=C(Nc1ccncc1)C1CCCCC1C(=O)N1CCCC1,302.1863,[M+H]+,30.0,val,O=C(Nc1ccncc1)C1CCCCC1C(=O)N1CCCC1 +470254,O=C(Nc1ccncc1)C1CCCCC1C(=O)N1CCCC1,302.1863,[M+H]+,20.0,val,O=C(Nc1ccncc1)C1CCCCC1C(=O)N1CCCC1 +470255,CCc1c(NC(=O)NC(C)c2cc(C)cc(C)c2)c(C)no1,302.1863,[M+H]+,20.0,val,CCc1onc(C)c1NC(=O)NC(C)c1cc(C)cc(C)c1 +470256,CCc1c(NC(=O)NC(C)c2cc(C)cc(C)c2)c(C)no1,302.1863,[M+H]+,20.0,val,CCc1onc(C)c1NC(=O)NC(C)c1cc(C)cc(C)c1 +470257,CCc1c(NC(=O)NC(C)c2cc(C)cc(C)c2)c(C)no1,302.1863,[M+H]+,60.0,val,CCc1onc(C)c1NC(=O)NC(C)c1cc(C)cc(C)c1 +470258,CCc1c(NC(=O)NC(C)c2cc(C)cc(C)c2)c(C)no1,302.1863,[M+H]+,15.0,val,CCc1onc(C)c1NC(=O)NC(C)c1cc(C)cc(C)c1 +470259,CCc1c(NC(=O)NC(C)c2cc(C)cc(C)c2)c(C)no1,302.1863,[M+H]+,20.0,val,CCc1onc(C)c1NC(=O)NC(C)c1cc(C)cc(C)c1 +470260,O=C1CCN(CC(=O)NC2CCCc3ccccc32)CCN1,302.1863,[M+H]+,20.0,val,O=C1CCN(CC(=O)NC2CCCc3ccccc32)CCN1 +470261,O=C1CCN(CC(=O)NC2CCCc3ccccc32)CCN1,302.1863,[M+H]+,20.0,val,O=C1CCN(CC(=O)NC2CCCc3ccccc32)CCN1 +470262,O=C1CCN(CC(=O)NC2CCCc3ccccc32)CCN1,302.1863,[M+H]+,60.0,val,O=C1CCN(CC(=O)NC2CCCc3ccccc32)CCN1 +470263,O=C1CCN(CC(=O)NC2CCCc3ccccc32)CCN1,302.1863,[M+H]+,15.0,val,O=C1CCN(CC(=O)NC2CCCc3ccccc32)CCN1 +470264,O=C1CCN(CC(=O)NC2CCCc3ccccc32)CCN1,302.1863,[M+H]+,20.0,val,O=C1CCN(CC(=O)NC2CCCc3ccccc32)CCN1 +470265,O=C1CCN(CC(=O)NC2CCCc3ccccc32)CCN1,302.1863,[M+H]+,60.0,val,O=C1CCN(CC(=O)NC2CCCc3ccccc32)CCN1 +470266,O=C1CCN(CC(=O)NC2CCCc3ccccc32)CCN1,302.1863,[M+H]+,15.0,val,O=C1CCN(CC(=O)NC2CCCc3ccccc32)CCN1 +470267,O=C1CCN(CC(=O)NC2CCCc3ccccc32)CCN1,302.1863,[M+H]+,20.0,val,O=C1CCN(CC(=O)NC2CCCc3ccccc32)CCN1 +470268,Cc1c2c(CCNC(=O)NC3CCOCC3)c[nH]c2ccc1,302.1863,[M+H]+,20.0,val,Cc1cccc2[nH]cc(CCNC(=O)NC3CCOCC3)c12 +470269,Cc1c2c(CCNC(=O)NC3CCOCC3)c[nH]c2ccc1,302.1863,[M+H]+,20.0,val,Cc1cccc2[nH]cc(CCNC(=O)NC3CCOCC3)c12 +470270,Cc1c2c(CCNC(=O)NC3CCOCC3)c[nH]c2ccc1,302.1863,[M+H]+,60.0,val,Cc1cccc2[nH]cc(CCNC(=O)NC3CCOCC3)c12 +470271,Cc1c2c(CCNC(=O)NC3CCOCC3)c[nH]c2ccc1,302.1863,[M+H]+,15.0,val,Cc1cccc2[nH]cc(CCNC(=O)NC3CCOCC3)c12 +470272,Cc1c2c(CCNC(=O)NC3CCOCC3)c[nH]c2ccc1,302.1863,[M+H]+,20.0,val,Cc1cccc2[nH]cc(CCNC(=O)NC3CCOCC3)c12 +470273,CCC1(CO)CCN(c2nc(-c3ccc(C)cc3)no2)CC1,302.1863,[M+H]+,20.0,val,CCC1(CO)CCN(c2nc(-c3ccc(C)cc3)no2)CC1 +470274,CCC1(CO)CCN(c2nc(-c3ccc(C)cc3)no2)CC1,302.1863,[M+H]+,20.0,val,CCC1(CO)CCN(c2nc(-c3ccc(C)cc3)no2)CC1 +470275,CCC1(CO)CCN(c2nc(-c3ccc(C)cc3)no2)CC1,302.1863,[M+H]+,60.0,val,CCC1(CO)CCN(c2nc(-c3ccc(C)cc3)no2)CC1 +470276,CCC1(CO)CCN(c2nc(-c3ccc(C)cc3)no2)CC1,302.1863,[M+H]+,15.0,val,CCC1(CO)CCN(c2nc(-c3ccc(C)cc3)no2)CC1 +470277,CCC1(CO)CCN(c2nc(-c3ccc(C)cc3)no2)CC1,302.1863,[M+H]+,20.0,val,CCC1(CO)CCN(c2nc(-c3ccc(C)cc3)no2)CC1 +470278,CC1(C)CCC(NC(=O)N2CCNC(=O)C2)c2ccccc21,302.1863,[M+H]+,20.0,val,CC1(C)CCC(NC(=O)N2CCNC(=O)C2)c2ccccc21 +470279,CC1(C)CCC(NC(=O)N2CCNC(=O)C2)c2ccccc21,302.1863,[M+H]+,20.0,val,CC1(C)CCC(NC(=O)N2CCNC(=O)C2)c2ccccc21 +470280,CC1(C)CCC(NC(=O)N2CCNC(=O)C2)c2ccccc21,302.1863,[M+H]+,60.0,val,CC1(C)CCC(NC(=O)N2CCNC(=O)C2)c2ccccc21 +470281,CC1(C)CCC(NC(=O)N2CCNC(=O)C2)c2ccccc21,302.1863,[M+H]+,15.0,val,CC1(C)CCC(NC(=O)N2CCNC(=O)C2)c2ccccc21 +470282,CC1(C)CCC(NC(=O)N2CCNC(=O)C2)c2ccccc21,302.1863,[M+H]+,20.0,val,CC1(C)CCC(NC(=O)N2CCNC(=O)C2)c2ccccc21 +470283,CCc1c(C(=O)NC2CCN(C(=O)C3CC3)CC2)nccc1,302.1863,[M+H]+,20.0,val,CCc1cccnc1C(=O)NC1CCN(C(=O)C2CC2)CC1 +470284,CCc1c(C(=O)NC2CCN(C(=O)C3CC3)CC2)nccc1,302.1863,[M+H]+,20.0,val,CCc1cccnc1C(=O)NC1CCN(C(=O)C2CC2)CC1 +470285,CCc1c(C(=O)NC2CCN(C(=O)C3CC3)CC2)nccc1,302.1863,[M+H]+,60.0,val,CCc1cccnc1C(=O)NC1CCN(C(=O)C2CC2)CC1 +470286,CCc1c(C(=O)NC2CCN(C(=O)C3CC3)CC2)nccc1,302.1863,[M+H]+,30.0,val,CCc1cccnc1C(=O)NC1CCN(C(=O)C2CC2)CC1 +470287,CCc1c(C(=O)NC2CCN(C(=O)C3CC3)CC2)nccc1,302.1863,[M+H]+,20.0,val,CCc1cccnc1C(=O)NC1CCN(C(=O)C2CC2)CC1 +470288,CCc1c(C(=O)NC2CCN(C(=O)C3CC3)CC2)nccc1,302.1863,[M+H]+,60.0,val,CCc1cccnc1C(=O)NC1CCN(C(=O)C2CC2)CC1 +470289,CCc1c(C(=O)NC2CCN(C(=O)C3CC3)CC2)nccc1,302.1863,[M+H]+,30.0,val,CCc1cccnc1C(=O)NC1CCN(C(=O)C2CC2)CC1 +470290,CCc1c(C(=O)NC2CCN(C(=O)C3CC3)CC2)nccc1,302.1863,[M+H]+,20.0,val,CCc1cccnc1C(=O)NC1CCN(C(=O)C2CC2)CC1 +470291,CCC1(CO)CCN(C(=O)Cn2cc3ccccc3n2)CC1,302.1863,[M+H]+,20.0,val,CCC1(CO)CCN(C(=O)Cn2cc3ccccc3n2)CC1 +470292,CCC1(CO)CCN(C(=O)Cn2cc3ccccc3n2)CC1,302.1863,[M+H]+,20.0,val,CCC1(CO)CCN(C(=O)Cn2cc3ccccc3n2)CC1 +470293,CCC1(CO)CCN(C(=O)Cn2cc3ccccc3n2)CC1,302.1863,[M+H]+,60.0,val,CCC1(CO)CCN(C(=O)Cn2cc3ccccc3n2)CC1 +470294,CCC1(CO)CCN(C(=O)Cn2cc3ccccc3n2)CC1,302.1863,[M+H]+,30.0,val,CCC1(CO)CCN(C(=O)Cn2cc3ccccc3n2)CC1 +470295,CCC1(CO)CCN(C(=O)Cn2cc3ccccc3n2)CC1,302.1863,[M+H]+,20.0,val,CCC1(CO)CCN(C(=O)Cn2cc3ccccc3n2)CC1 +470296,CCC1(CO)CCN(C(=O)Cn2cc3ccccc3n2)CC1,302.1863,[M+H]+,60.0,val,CCC1(CO)CCN(C(=O)Cn2cc3ccccc3n2)CC1 +470297,CCC1(CO)CCN(C(=O)Cn2cc3ccccc3n2)CC1,302.1863,[M+H]+,30.0,val,CCC1(CO)CCN(C(=O)Cn2cc3ccccc3n2)CC1 +470298,CCC1(CO)CCN(C(=O)Cn2cc3ccccc3n2)CC1,302.1863,[M+H]+,20.0,val,CCC1(CO)CCN(C(=O)Cn2cc3ccccc3n2)CC1 +470299,CNC(=O)Cc1ccc(NC(=O)N2CCCC2C2CC2)cc1,302.1863,[M+H]+,20.0,val,CNC(=O)Cc1ccc(NC(=O)N2CCCC2C2CC2)cc1 +470300,CNC(=O)Cc1ccc(NC(=O)N2CCCC2C2CC2)cc1,302.1863,[M+H]+,20.0,val,CNC(=O)Cc1ccc(NC(=O)N2CCCC2C2CC2)cc1 +470301,CNC(=O)Cc1ccc(NC(=O)N2CCCC2C2CC2)cc1,302.1863,[M+H]+,60.0,val,CNC(=O)Cc1ccc(NC(=O)N2CCCC2C2CC2)cc1 +470302,CNC(=O)Cc1ccc(NC(=O)N2CCCC2C2CC2)cc1,302.1863,[M+H]+,30.0,val,CNC(=O)Cc1ccc(NC(=O)N2CCCC2C2CC2)cc1 +470303,CNC(=O)Cc1ccc(NC(=O)N2CCCC2C2CC2)cc1,302.1863,[M+H]+,20.0,val,CNC(=O)Cc1ccc(NC(=O)N2CCCC2C2CC2)cc1 +470304,CCCC(CCC)C(=O)NCc1n[nH]c(=O)c2ccccc12,300.17175,[M-H]-,20.0,val,CCCC(CCC)C(=O)NCc1n[nH]c(=O)c2ccccc12 +470305,CCCC(CCC)C(=O)NCc1n[nH]c(=O)c2ccccc12,300.17175,[M-H]-,20.0,val,CCCC(CCC)C(=O)NCc1n[nH]c(=O)c2ccccc12 +470306,CCCC(CCC)C(=O)NCc1n[nH]c(=O)c2ccccc12,300.17175,[M-H]-,60.0,val,CCCC(CCC)C(=O)NCc1n[nH]c(=O)c2ccccc12 +470307,CCCC(CCC)C(=O)NCc1n[nH]c(=O)c2ccccc12,300.17175,[M-H]-,30.0,val,CCCC(CCC)C(=O)NCc1n[nH]c(=O)c2ccccc12 +470308,CCCC(CCC)C(=O)NCc1n[nH]c(=O)c2ccccc12,300.17175,[M-H]-,20.0,val,CCCC(CCC)C(=O)NCc1n[nH]c(=O)c2ccccc12 +470309,CCCC(CCC)C(=O)NCc1n[nH]c(=O)c2ccccc12,302.1863,[M+H]+,20.0,val,CCCC(CCC)C(=O)NCc1n[nH]c(=O)c2ccccc12 +470310,CCCC(CCC)C(=O)NCc1n[nH]c(=O)c2ccccc12,302.1863,[M+H]+,20.0,val,CCCC(CCC)C(=O)NCc1n[nH]c(=O)c2ccccc12 +470311,CCCC(CCC)C(=O)NCc1n[nH]c(=O)c2ccccc12,302.1863,[M+H]+,60.0,val,CCCC(CCC)C(=O)NCc1n[nH]c(=O)c2ccccc12 +470312,CCCC(CCC)C(=O)NCc1n[nH]c(=O)c2ccccc12,302.1863,[M+H]+,30.0,val,CCCC(CCC)C(=O)NCc1n[nH]c(=O)c2ccccc12 +470313,CCCC(CCC)C(=O)NCc1n[nH]c(=O)c2ccccc12,302.1863,[M+H]+,20.0,val,CCCC(CCC)C(=O)NCc1n[nH]c(=O)c2ccccc12 +470314,Cc1ccc(C(=O)N2CCN(C(=O)CN3CCCC3)C2)cc1,302.1863,[M+H]+,20.0,val,Cc1ccc(C(=O)N2CCN(C(=O)CN3CCCC3)C2)cc1 +470315,Cc1ccc(C(=O)N2CCN(C(=O)CN3CCCC3)C2)cc1,302.1863,[M+H]+,20.0,val,Cc1ccc(C(=O)N2CCN(C(=O)CN3CCCC3)C2)cc1 +470316,Cc1ccc(C(=O)N2CCN(C(=O)CN3CCCC3)C2)cc1,302.1863,[M+H]+,60.0,val,Cc1ccc(C(=O)N2CCN(C(=O)CN3CCCC3)C2)cc1 +470317,Cc1ccc(C(=O)N2CCN(C(=O)CN3CCCC3)C2)cc1,302.1863,[M+H]+,30.0,val,Cc1ccc(C(=O)N2CCN(C(=O)CN3CCCC3)C2)cc1 +470318,Cc1ccc(C(=O)N2CCN(C(=O)CN3CCCC3)C2)cc1,302.1863,[M+H]+,20.0,val,Cc1ccc(C(=O)N2CCN(C(=O)CN3CCCC3)C2)cc1 +470319,Cc1ccc(C(=O)N2CCN(C(=O)CN3CCCC3)C2)cc1,302.1863,[M+H]+,60.0,val,Cc1ccc(C(=O)N2CCN(C(=O)CN3CCCC3)C2)cc1 +470320,Cc1ccc(C(=O)N2CCN(C(=O)CN3CCCC3)C2)cc1,302.1863,[M+H]+,30.0,val,Cc1ccc(C(=O)N2CCN(C(=O)CN3CCCC3)C2)cc1 +470321,Cc1ccc(C(=O)N2CCN(C(=O)CN3CCCC3)C2)cc1,302.1863,[M+H]+,20.0,val,Cc1ccc(C(=O)N2CCN(C(=O)CN3CCCC3)C2)cc1 +470322,CCCCCOc1ccc(C(=O)Nc2cc(C)nn2C)cc1,300.17175,[M-H]-,20.0,val,CCCCCOc1ccc(C(=O)Nc2cc(C)nn2C)cc1 +470323,CCCCCOc1ccc(C(=O)Nc2cc(C)nn2C)cc1,300.17175,[M-H]-,20.0,val,CCCCCOc1ccc(C(=O)Nc2cc(C)nn2C)cc1 +470324,CCCCCOc1ccc(C(=O)Nc2cc(C)nn2C)cc1,300.17175,[M-H]-,45.0,val,CCCCCOc1ccc(C(=O)Nc2cc(C)nn2C)cc1 +470325,CCCCCOc1ccc(C(=O)Nc2cc(C)nn2C)cc1,300.17175,[M-H]-,60.0,val,CCCCCOc1ccc(C(=O)Nc2cc(C)nn2C)cc1 +470326,CCCCCOc1ccc(C(=O)Nc2cc(C)nn2C)cc1,300.17175,[M-H]-,20.0,val,CCCCCOc1ccc(C(=O)Nc2cc(C)nn2C)cc1 +470327,CCCCCOc1ccc(C(=O)Nc2cc(C)nn2C)cc1,300.17175,[M-H]-,45.0,val,CCCCCOc1ccc(C(=O)Nc2cc(C)nn2C)cc1 +470328,CCCCCOc1ccc(C(=O)Nc2cc(C)nn2C)cc1,300.17175,[M-H]-,20.0,val,CCCCCOc1ccc(C(=O)Nc2cc(C)nn2C)cc1 +470329,CCCCCOc1ccc(C(=O)Nc2cc(C)nn2C)cc1,300.17175,[M-H]-,60.0,val,CCCCCOc1ccc(C(=O)Nc2cc(C)nn2C)cc1 +470330,CCCCCOc1ccc(C(=O)Nc2cc(C)nn2C)cc1,336.14843,[M+Cl]-,20.0,val,CCCCCOc1ccc(C(=O)Nc2cc(C)nn2C)cc1 +470331,CCCCCOc1ccc(C(=O)Nc2cc(C)nn2C)cc1,336.14843,[M+Cl]-,20.0,val,CCCCCOc1ccc(C(=O)Nc2cc(C)nn2C)cc1 +470332,CCCCCOc1ccc(C(=O)Nc2cc(C)nn2C)cc1,336.14843,[M+Cl]-,60.0,val,CCCCCOc1ccc(C(=O)Nc2cc(C)nn2C)cc1 +470333,CC(C)(C)OC(=O)N1CCCC(c2nc3ccccc3[nH]2)C1,300.17175,[M-H]-,20.0,val,CC(C)(C)OC(=O)N1CCCC(c2nc3ccccc3[nH]2)C1 +470334,CC(C)(C)OC(=O)N1CCCC(c2nc3ccccc3[nH]2)C1,300.17175,[M-H]-,20.0,val,CC(C)(C)OC(=O)N1CCCC(c2nc3ccccc3[nH]2)C1 +470335,CC(C)(C)OC(=O)N1CCCC(c2nc3ccccc3[nH]2)C1,300.17175,[M-H]-,45.0,val,CC(C)(C)OC(=O)N1CCCC(c2nc3ccccc3[nH]2)C1 +470336,CC(C)(C)OC(=O)N1CCCC(c2nc3ccccc3[nH]2)C1,300.17175,[M-H]-,60.0,val,CC(C)(C)OC(=O)N1CCCC(c2nc3ccccc3[nH]2)C1 +470337,CC(C)(C)OC(=O)N1CCCC(c2nc3ccccc3[nH]2)C1,300.17175,[M-H]-,20.0,val,CC(C)(C)OC(=O)N1CCCC(c2nc3ccccc3[nH]2)C1 +470338,CC(C)(C)OC(=O)N1CCCC(c2nc3ccccc3[nH]2)C1,336.14843,[M+Cl]-,20.0,val,CC(C)(C)OC(=O)N1CCCC(c2nc3ccccc3[nH]2)C1 +470339,COc1ccc(NC(=O)NCC#CCN2CCCCC2)cc1,300.17175,[M-H]-,20.0,val,COc1ccc(NC(=O)NCC#CCN2CCCCC2)cc1 +470340,COc1ccc(NC(=O)NCC#CCN2CCCCC2)cc1,300.17175,[M-H]-,20.0,val,COc1ccc(NC(=O)NCC#CCN2CCCCC2)cc1 +470341,COc1ccc(NC(=O)NCC#CCN2CCCCC2)cc1,300.17175,[M-H]-,60.0,val,COc1ccc(NC(=O)NCC#CCN2CCCCC2)cc1 +470342,COc1ccc(NC(=O)NCC#CCN2CCCCC2)cc1,300.17175,[M-H]-,30.0,val,COc1ccc(NC(=O)NCC#CCN2CCCCC2)cc1 +470343,COc1ccc(NC(=O)NCC#CCN2CCCCC2)cc1,300.17175,[M-H]-,20.0,val,COc1ccc(NC(=O)NCC#CCN2CCCCC2)cc1 +470344,COc1ccc(NC(=O)NCC#CCN2CCCCC2)cc1,346.17723,[M+FA]-,20.0,val,COc1ccc(NC(=O)NCC#CCN2CCCCC2)cc1 +470345,COc1ccc(NC(=O)NCC#CCN2CCCCC2)cc1,346.17723,[M+FA]-,20.0,val,COc1ccc(NC(=O)NCC#CCN2CCCCC2)cc1 +470346,COc1ccc(NC(=O)NCC#CCN2CCCCC2)cc1,346.17723,[M+FA]-,15.0,val,COc1ccc(NC(=O)NCC#CCN2CCCCC2)cc1 +470347,COc1ccc(NC(=O)NCC#CCN2CCCCC2)cc1,346.17723,[M+FA]-,60.0,val,COc1ccc(NC(=O)NCC#CCN2CCCCC2)cc1 +470348,COc1ccc(NC(=O)NCC#CCN2CCCCC2)cc1,346.17723,[M+FA]-,20.0,val,COc1ccc(NC(=O)NCC#CCN2CCCCC2)cc1 +470349,COc1ccc(NC(=O)NCC#CCN2CCCCC2)cc1,346.17723,[M+FA]-,20.0,val,COc1ccc(NC(=O)NCC#CCN2CCCCC2)cc1 +470350,COc1ccc(NC(=O)NCC#CCN2CCCCC2)cc1,346.17723,[M+FA]-,60.0,val,COc1ccc(NC(=O)NCC#CCN2CCCCC2)cc1 +470351,CCCC(CCC)C(=O)NCc1n[nH]c(=O)c2ccccc12,300.17175,[M-H]-,20.0,val,CCCC(CCC)C(=O)NCc1n[nH]c(=O)c2ccccc12 +470352,CCCC(CCC)C(=O)NCc1n[nH]c(=O)c2ccccc12,300.17175,[M-H]-,20.0,val,CCCC(CCC)C(=O)NCc1n[nH]c(=O)c2ccccc12 +470353,CCCC(CCC)C(=O)NCc1n[nH]c(=O)c2ccccc12,300.17175,[M-H]-,60.0,val,CCCC(CCC)C(=O)NCc1n[nH]c(=O)c2ccccc12 +470354,CCCC(CCC)C(=O)NCc1n[nH]c(=O)c2ccccc12,300.17175,[M-H]-,30.0,val,CCCC(CCC)C(=O)NCc1n[nH]c(=O)c2ccccc12 +470355,CCCC(CCC)C(=O)NCc1n[nH]c(=O)c2ccccc12,300.17175,[M-H]-,20.0,val,CCCC(CCC)C(=O)NCc1n[nH]c(=O)c2ccccc12 +470356,CCCC(CCC)C(=O)NCc1n[nH]c(=O)c2ccccc12,346.17723,[M+FA]-,20.0,val,CCCC(CCC)C(=O)NCc1n[nH]c(=O)c2ccccc12 +470357,CCCC(CCC)C(=O)NCc1n[nH]c(=O)c2ccccc12,346.17723,[M+FA]-,20.0,val,CCCC(CCC)C(=O)NCc1n[nH]c(=O)c2ccccc12 +470358,CCCC(CCC)C(=O)NCc1n[nH]c(=O)c2ccccc12,346.17723,[M+FA]-,60.0,val,CCCC(CCC)C(=O)NCc1n[nH]c(=O)c2ccccc12 +470359,CCCC(CCC)C(=O)NCc1n[nH]c(=O)c2ccccc12,346.17723,[M+FA]-,30.0,val,CCCC(CCC)C(=O)NCc1n[nH]c(=O)c2ccccc12 +470360,CCCC(CCC)C(=O)NCc1n[nH]c(=O)c2ccccc12,346.17723,[M+FA]-,20.0,val,CCCC(CCC)C(=O)NCc1n[nH]c(=O)c2ccccc12 +470361,CCCCC(=O)N/N=C(\C)c1cccc(NC(=O)C2CC2)c1,300.17175,[M-H]-,20.0,val,CCCCC(=O)N/N=C(\C)c1cccc(NC(=O)C2CC2)c1 +470362,CCCCC(=O)N/N=C(\C)c1cccc(NC(=O)C2CC2)c1,300.17175,[M-H]-,20.0,val,CCCCC(=O)N/N=C(\C)c1cccc(NC(=O)C2CC2)c1 +470363,CCCCC(=O)N/N=C(\C)c1cccc(NC(=O)C2CC2)c1,300.17175,[M-H]-,45.0,val,CCCCC(=O)N/N=C(\C)c1cccc(NC(=O)C2CC2)c1 +470364,CCCCC(=O)N/N=C(\C)c1cccc(NC(=O)C2CC2)c1,300.17175,[M-H]-,60.0,val,CCCCC(=O)N/N=C(\C)c1cccc(NC(=O)C2CC2)c1 +470365,CCCCC(=O)N/N=C(\C)c1cccc(NC(=O)C2CC2)c1,300.17175,[M-H]-,20.0,val,CCCCC(=O)N/N=C(\C)c1cccc(NC(=O)C2CC2)c1 +470366,CCCCC(=O)N/N=C(\C)c1cccc(NC(=O)C2CC2)c1,300.17175,[M-H]-,20.0,val,CCCCC(=O)N/N=C(\C)c1cccc(NC(=O)C2CC2)c1 +470367,CCCCC(=O)N/N=C(\C)c1cccc(NC(=O)C2CC2)c1,300.17175,[M-H]-,45.0,val,CCCCC(=O)N/N=C(\C)c1cccc(NC(=O)C2CC2)c1 +470368,CCCCC(=O)N/N=C(\C)c1cccc(NC(=O)C2CC2)c1,300.17175,[M-H]-,60.0,val,CCCCC(=O)N/N=C(\C)c1cccc(NC(=O)C2CC2)c1 +470369,CCCCC(=O)N/N=C(\C)c1cccc(NC(=O)C2CC2)c1,336.14843,[M+Cl]-,20.0,val,CCCCC(=O)N/N=C(\C)c1cccc(NC(=O)C2CC2)c1 +470370,CCCCC(=O)N/N=C(\C)c1cccc(NC(=O)C2CC2)c1,336.14843,[M+Cl]-,15.0,val,CCCCC(=O)N/N=C(\C)c1cccc(NC(=O)C2CC2)c1 +470371,CCCCC(=O)N/N=C(\C)c1cccc(NC(=O)C2CC2)c1,336.14843,[M+Cl]-,20.0,val,CCCCC(=O)N/N=C(\C)c1cccc(NC(=O)C2CC2)c1 +470372,CCCCC(=O)N/N=C(\C)c1cccc(NC(=O)C2CC2)c1,346.17723,[M+FA]-,20.0,val,CCCCC(=O)N/N=C(\C)c1cccc(NC(=O)C2CC2)c1 +470373,CCCCC(=O)N/N=C(\C)c1cccc(NC(=O)C2CC2)c1,346.17723,[M+FA]-,20.0,val,CCCCC(=O)N/N=C(\C)c1cccc(NC(=O)C2CC2)c1 +470374,CCCCC(=O)N/N=C(\C)c1cccc(NC(=O)C2CC2)c1,346.17723,[M+FA]-,60.0,val,CCCCC(=O)N/N=C(\C)c1cccc(NC(=O)C2CC2)c1 +470375,CCCCC(=O)N/N=C(\C)c1cccc(NC(=O)C2CC2)c1,346.17723,[M+FA]-,15.0,val,CCCCC(=O)N/N=C(\C)c1cccc(NC(=O)C2CC2)c1 +470376,CCCCC(=O)N/N=C(\C)c1cccc(NC(=O)C2CC2)c1,346.17723,[M+FA]-,20.0,val,CCCCC(=O)N/N=C(\C)c1cccc(NC(=O)C2CC2)c1 +470377,CC(C)(C)OC(=O)N1CCCC(c2nc3ccccc3[nH]2)C1,302.1863,[M+H]+,20.0,val,CC(C)(C)OC(=O)N1CCCC(c2nc3ccccc3[nH]2)C1 +470378,CC(C)(C)OC(=O)N1CCCC(c2nc3ccccc3[nH]2)C1,302.1863,[M+H]+,20.0,val,CC(C)(C)OC(=O)N1CCCC(c2nc3ccccc3[nH]2)C1 +470379,CC(C)(C)OC(=O)N1CCCC(c2nc3ccccc3[nH]2)C1,302.1863,[M+H]+,15.0,val,CC(C)(C)OC(=O)N1CCCC(c2nc3ccccc3[nH]2)C1 +470380,CC(C)(C)OC(=O)N1CCCC(c2nc3ccccc3[nH]2)C1,302.1863,[M+H]+,60.0,val,CC(C)(C)OC(=O)N1CCCC(c2nc3ccccc3[nH]2)C1 +470381,CC(C)(C)OC(=O)N1CCCC(c2nc3ccccc3[nH]2)C1,302.1863,[M+H]+,30.0,val,CC(C)(C)OC(=O)N1CCCC(c2nc3ccccc3[nH]2)C1 +470382,CC(C)(C)OC(=O)N1CCCC(c2nc3ccccc3[nH]2)C1,302.1863,[M+H]+,20.0,val,CC(C)(C)OC(=O)N1CCCC(c2nc3ccccc3[nH]2)C1 +470383,CC(C)(C)OC(=O)N1CCCC(c2nc3ccccc3[nH]2)C1,302.1863,[M+H]+,60.0,val,CC(C)(C)OC(=O)N1CCCC(c2nc3ccccc3[nH]2)C1 +470384,CC(C)(C)OC(=O)N1CCCC(c2nc3ccccc3[nH]2)C1,302.1863,[M+H]+,20.0,val,CC(C)(C)OC(=O)N1CCCC(c2nc3ccccc3[nH]2)C1 +470385,CCN(CC)CCCNC(=O)c1cc(-c2ccccc2)on1,302.1863,[M+H]+,20.0,val,CCN(CC)CCCNC(=O)c1cc(-c2ccccc2)on1 +470386,CCN(CC)CCCNC(=O)c1cc(-c2ccccc2)on1,302.1863,[M+H]+,20.0,val,CCN(CC)CCCNC(=O)c1cc(-c2ccccc2)on1 +470387,CCN(CC)CCCNC(=O)c1cc(-c2ccccc2)on1,302.1863,[M+H]+,60.0,val,CCN(CC)CCCNC(=O)c1cc(-c2ccccc2)on1 +470388,CCN(CC)CCCNC(=O)c1cc(-c2ccccc2)on1,302.1863,[M+H]+,30.0,val,CCN(CC)CCCNC(=O)c1cc(-c2ccccc2)on1 +470389,CCN(CC)CCCNC(=O)c1cc(-c2ccccc2)on1,302.1863,[M+H]+,20.0,val,CCN(CC)CCCNC(=O)c1cc(-c2ccccc2)on1 +470390,CCN(CC)CCCNC(=O)c1cc(-c2ccccc2)on1,302.1863,[M+H]+,20.0,val,CCN(CC)CCCNC(=O)c1cc(-c2ccccc2)on1 +470391,CCN(CC)CCCNC(=O)c1cc(-c2ccccc2)on1,302.1863,[M+H]+,60.0,val,CCN(CC)CCCNC(=O)c1cc(-c2ccccc2)on1 +470392,CCN(CC)CCCNC(=O)c1cc(-c2ccccc2)on1,302.1863,[M+H]+,30.0,val,CCN(CC)CCCNC(=O)c1cc(-c2ccccc2)on1 +470393,COc1ccc(C(C)(C)C)cc1NC(=O)c1cnn(C)c1C,302.1863,[M+H]+,20.0,val,COc1ccc(C(C)(C)C)cc1NC(=O)c1cnn(C)c1C +470394,COc1ccc(C(C)(C)C)cc1NC(=O)c1cnn(C)c1C,302.1863,[M+H]+,20.0,val,COc1ccc(C(C)(C)C)cc1NC(=O)c1cnn(C)c1C +470395,COc1ccc(C(C)(C)C)cc1NC(=O)c1cnn(C)c1C,302.1863,[M+H]+,60.0,val,COc1ccc(C(C)(C)C)cc1NC(=O)c1cnn(C)c1C +470396,COc1ccc(C(C)(C)C)cc1NC(=O)c1cnn(C)c1C,302.1863,[M+H]+,30.0,val,COc1ccc(C(C)(C)C)cc1NC(=O)c1cnn(C)c1C +470397,COc1ccc(C(C)(C)C)cc1NC(=O)c1cnn(C)c1C,302.1863,[M+H]+,20.0,val,COc1ccc(C(C)(C)C)cc1NC(=O)c1cnn(C)c1C +470398,COc1ccc(C(C)(C)C)cc1NC(=O)c1cnn(C)c1C,302.1863,[M+H]+,30.0,val,COc1ccc(C(C)(C)C)cc1NC(=O)c1cnn(C)c1C +470399,COc1ccc(C(C)(C)C)cc1NC(=O)c1cnn(C)c1C,302.1863,[M+H]+,20.0,val,COc1ccc(C(C)(C)C)cc1NC(=O)c1cnn(C)c1C +470400,COc1ccc(C(C)(C)C)cc1NC(=O)c1cnn(C)c1C,302.1863,[M+H]+,60.0,val,COc1ccc(C(C)(C)C)cc1NC(=O)c1cnn(C)c1C +470401,CCCc1ccc(C(=O)N2CC(N3CCNC(=O)C3)C2)cc1,302.1863,[M+H]+,20.0,val,CCCc1ccc(C(=O)N2CC(N3CCNC(=O)C3)C2)cc1 +470402,CCCc1ccc(C(=O)N2CC(N3CCNC(=O)C3)C2)cc1,302.1863,[M+H]+,20.0,val,CCCc1ccc(C(=O)N2CC(N3CCNC(=O)C3)C2)cc1 +470403,CCCc1ccc(C(=O)N2CC(N3CCNC(=O)C3)C2)cc1,302.1863,[M+H]+,60.0,val,CCCc1ccc(C(=O)N2CC(N3CCNC(=O)C3)C2)cc1 +470404,CCCc1ccc(C(=O)N2CC(N3CCNC(=O)C3)C2)cc1,302.1863,[M+H]+,30.0,val,CCCc1ccc(C(=O)N2CC(N3CCNC(=O)C3)C2)cc1 +470405,CCCc1ccc(C(=O)N2CC(N3CCNC(=O)C3)C2)cc1,302.1863,[M+H]+,20.0,val,CCCc1ccc(C(=O)N2CC(N3CCNC(=O)C3)C2)cc1 +470406,CCCc1ccc(C(=O)N2CC(N3CCNC(=O)C3)C2)cc1,302.1863,[M+H]+,30.0,val,CCCc1ccc(C(=O)N2CC(N3CCNC(=O)C3)C2)cc1 +470407,CCCc1ccc(C(=O)N2CC(N3CCNC(=O)C3)C2)cc1,302.1863,[M+H]+,20.0,val,CCCc1ccc(C(=O)N2CC(N3CCNC(=O)C3)C2)cc1 +470408,CCCc1ccc(C(=O)N2CC(N3CCNC(=O)C3)C2)cc1,302.1863,[M+H]+,60.0,val,CCCc1ccc(C(=O)N2CC(N3CCNC(=O)C3)C2)cc1 +470409,Cn1c(C2CCN(C(=O)OC(C)(C)C)C2)nc2ccccc21,302.1863,[M+H]+,20.0,val,Cn1c(C2CCN(C(=O)OC(C)(C)C)C2)nc2ccccc21 +470410,Cn1c(C2CCN(C(=O)OC(C)(C)C)C2)nc2ccccc21,302.1863,[M+H]+,20.0,val,Cn1c(C2CCN(C(=O)OC(C)(C)C)C2)nc2ccccc21 +470411,Cn1c(C2CCN(C(=O)OC(C)(C)C)C2)nc2ccccc21,302.1863,[M+H]+,60.0,val,Cn1c(C2CCN(C(=O)OC(C)(C)C)C2)nc2ccccc21 +470412,Cn1c(C2CCN(C(=O)OC(C)(C)C)C2)nc2ccccc21,302.1863,[M+H]+,15.0,val,Cn1c(C2CCN(C(=O)OC(C)(C)C)C2)nc2ccccc21 +470413,Cn1c(C2CCN(C(=O)OC(C)(C)C)C2)nc2ccccc21,302.1863,[M+H]+,20.0,val,Cn1c(C2CCN(C(=O)OC(C)(C)C)C2)nc2ccccc21 +470414,Cn1c(C2CCN(C(=O)OC(C)(C)C)C2)nc2ccccc21,302.1863,[M+H]+,15.0,val,Cn1c(C2CCN(C(=O)OC(C)(C)C)C2)nc2ccccc21 +470415,Cn1c(C2CCN(C(=O)OC(C)(C)C)C2)nc2ccccc21,302.1863,[M+H]+,20.0,val,Cn1c(C2CCN(C(=O)OC(C)(C)C)C2)nc2ccccc21 +470416,Cn1c(C2CCN(C(=O)OC(C)(C)C)C2)nc2ccccc21,302.1863,[M+H]+,60.0,val,Cn1c(C2CCN(C(=O)OC(C)(C)C)C2)nc2ccccc21 +470417,c1ccc2oc(N3CCN(CC4CCCOC4)CC3)nc2c1,302.1863,[M+H]+,20.0,val,c1ccc2oc(N3CCN(CC4CCCOC4)CC3)nc2c1 +470418,c1ccc2oc(N3CCN(CC4CCCOC4)CC3)nc2c1,302.1863,[M+H]+,20.0,val,c1ccc2oc(N3CCN(CC4CCCOC4)CC3)nc2c1 +470419,c1ccc2oc(N3CCN(CC4CCCOC4)CC3)nc2c1,302.1863,[M+H]+,45.0,val,c1ccc2oc(N3CCN(CC4CCCOC4)CC3)nc2c1 +470420,c1ccc2oc(N3CCN(CC4CCCOC4)CC3)nc2c1,302.1863,[M+H]+,60.0,val,c1ccc2oc(N3CCN(CC4CCCOC4)CC3)nc2c1 +470421,c1ccc2oc(N3CCN(CC4CCCOC4)CC3)nc2c1,302.1863,[M+H]+,20.0,val,c1ccc2oc(N3CCN(CC4CCCOC4)CC3)nc2c1 +470422,CCOCC(=O)N1CC(n2c(C(C)C)nc3ccccc32)C1,302.1863,[M+H]+,20.0,val,CCOCC(=O)N1CC(n2c(C(C)C)nc3ccccc32)C1 +470423,CCOCC(=O)N1CC(n2c(C(C)C)nc3ccccc32)C1,302.1863,[M+H]+,20.0,val,CCOCC(=O)N1CC(n2c(C(C)C)nc3ccccc32)C1 +470424,CCOCC(=O)N1CC(n2c(C(C)C)nc3ccccc32)C1,302.1863,[M+H]+,60.0,val,CCOCC(=O)N1CC(n2c(C(C)C)nc3ccccc32)C1 +470425,CCOCC(=O)N1CC(n2c(C(C)C)nc3ccccc32)C1,302.1863,[M+H]+,30.0,val,CCOCC(=O)N1CC(n2c(C(C)C)nc3ccccc32)C1 +470426,CCOCC(=O)N1CC(n2c(C(C)C)nc3ccccc32)C1,302.1863,[M+H]+,20.0,val,CCOCC(=O)N1CC(n2c(C(C)C)nc3ccccc32)C1 +470427,CCOCC(=O)N1CC(n2c(C(C)C)nc3ccccc32)C1,302.1863,[M+H]+,45.0,val,CCOCC(=O)N1CC(n2c(C(C)C)nc3ccccc32)C1 +470428,CCOCC(=O)N1CC(n2c(C(C)C)nc3ccccc32)C1,302.1863,[M+H]+,20.0,val,CCOCC(=O)N1CC(n2c(C(C)C)nc3ccccc32)C1 +470429,CCOCC(=O)N1CC(n2c(C(C)C)nc3ccccc32)C1,302.1863,[M+H]+,60.0,val,CCOCC(=O)N1CC(n2c(C(C)C)nc3ccccc32)C1 +470430,CCCCC(=O)N/N=C(\C)c1cccc(NC(=O)C2CC2)c1,302.1863,[M+H]+,20.0,val,CCCCC(=O)N/N=C(\C)c1cccc(NC(=O)C2CC2)c1 +470431,CCCCC(=O)N/N=C(\C)c1cccc(NC(=O)C2CC2)c1,302.1863,[M+H]+,20.0,val,CCCCC(=O)N/N=C(\C)c1cccc(NC(=O)C2CC2)c1 +470432,CCCCC(=O)N/N=C(\C)c1cccc(NC(=O)C2CC2)c1,302.1863,[M+H]+,60.0,val,CCCCC(=O)N/N=C(\C)c1cccc(NC(=O)C2CC2)c1 +470433,CCCCC(=O)N/N=C(\C)c1cccc(NC(=O)C2CC2)c1,302.1863,[M+H]+,30.0,val,CCCCC(=O)N/N=C(\C)c1cccc(NC(=O)C2CC2)c1 +470434,CCCCC(=O)N/N=C(\C)c1cccc(NC(=O)C2CC2)c1,302.1863,[M+H]+,20.0,val,CCCCC(=O)N/N=C(\C)c1cccc(NC(=O)C2CC2)c1 +470435,CCCCC(=O)N/N=C(\C)c1cccc(NC(=O)C2CC2)c1,302.1863,[M+H]+,20.0,val,CCCCC(=O)N/N=C(\C)c1cccc(NC(=O)C2CC2)c1 +470436,CCCCC(=O)N/N=C(\C)c1cccc(NC(=O)C2CC2)c1,302.1863,[M+H]+,30.0,val,CCCCC(=O)N/N=C(\C)c1cccc(NC(=O)C2CC2)c1 +470437,CCCCC(=O)N/N=C(\C)c1cccc(NC(=O)C2CC2)c1,302.1863,[M+H]+,60.0,val,CCCCC(=O)N/N=C(\C)c1cccc(NC(=O)C2CC2)c1 +470438,CCCC(C)C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O,284.17574,[M+H-H2O]+,20.0,val,CCCC(C)C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O +470439,CCCC(C)C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O,284.17574,[M+H-H2O]+,60.0,val,CCCC(C)C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O +470440,CCCC(C)C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O,284.17574,[M+H-H2O]+,30.0,val,CCCC(C)C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O +470441,CCCC(C)C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O,284.17574,[M+H-H2O]+,20.0,val,CCCC(C)C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O +470442,CCCC(C)C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O,302.1863,[M+H]+,20.0,val,CCCC(C)C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O +470443,CCCC(C)C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O,302.1863,[M+H]+,20.0,val,CCCC(C)C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O +470444,CCCC(C)C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O,302.1863,[M+H]+,60.0,val,CCCC(C)C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O +470445,CCCC(C)C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O,302.1863,[M+H]+,30.0,val,CCCC(C)C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O +470446,CCCC(C)C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O,302.1863,[M+H]+,20.0,val,CCCC(C)C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O +470447,CCCC(C)C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O,302.1863,[M+H]+,30.0,val,CCCC(C)C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O +470448,CCCC(C)C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O,302.1863,[M+H]+,20.0,val,CCCC(C)C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O +470449,CCCC(C)C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O,302.1863,[M+H]+,60.0,val,CCCC(C)C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O +470450,CCCCCOc1ccc(C(=O)Nc2cc(C)nn2C)cc1,302.1863,[M+H]+,20.0,val,CCCCCOc1ccc(C(=O)Nc2cc(C)nn2C)cc1 +470451,CCCCCOc1ccc(C(=O)Nc2cc(C)nn2C)cc1,302.1863,[M+H]+,20.0,val,CCCCCOc1ccc(C(=O)Nc2cc(C)nn2C)cc1 +470452,CCCCCOc1ccc(C(=O)Nc2cc(C)nn2C)cc1,302.1863,[M+H]+,45.0,val,CCCCCOc1ccc(C(=O)Nc2cc(C)nn2C)cc1 +470453,CCCCCOc1ccc(C(=O)Nc2cc(C)nn2C)cc1,302.1863,[M+H]+,60.0,val,CCCCCOc1ccc(C(=O)Nc2cc(C)nn2C)cc1 +470454,CCCCCOc1ccc(C(=O)Nc2cc(C)nn2C)cc1,302.1863,[M+H]+,20.0,val,CCCCCOc1ccc(C(=O)Nc2cc(C)nn2C)cc1 +470455,CCCCCOc1ccc(C(=O)Nc2cc(C)nn2C)cc1,302.1863,[M+H]+,45.0,val,CCCCCOc1ccc(C(=O)Nc2cc(C)nn2C)cc1 +470456,CCCCCOc1ccc(C(=O)Nc2cc(C)nn2C)cc1,302.1863,[M+H]+,60.0,val,CCCCCOc1ccc(C(=O)Nc2cc(C)nn2C)cc1 +470457,CCCCCOc1ccc(C(=O)Nc2cc(C)nn2C)cc1,302.1863,[M+H]+,20.0,val,CCCCCOc1ccc(C(=O)Nc2cc(C)nn2C)cc1 +470458,Cc1ccc(C(=O)N2CCN(C(=O)CN3CCCC3)C2)cc1,302.1863,[M+H]+,20.0,val,Cc1ccc(C(=O)N2CCN(C(=O)CN3CCCC3)C2)cc1 +470459,Cc1ccc(C(=O)N2CCN(C(=O)CN3CCCC3)C2)cc1,302.1863,[M+H]+,20.0,val,Cc1ccc(C(=O)N2CCN(C(=O)CN3CCCC3)C2)cc1 +470460,Cc1ccc(C(=O)N2CCN(C(=O)CN3CCCC3)C2)cc1,302.1863,[M+H]+,60.0,val,Cc1ccc(C(=O)N2CCN(C(=O)CN3CCCC3)C2)cc1 +470461,Cc1ccc(C(=O)N2CCN(C(=O)CN3CCCC3)C2)cc1,302.1863,[M+H]+,30.0,val,Cc1ccc(C(=O)N2CCN(C(=O)CN3CCCC3)C2)cc1 +470462,Cc1ccc(C(=O)N2CCN(C(=O)CN3CCCC3)C2)cc1,302.1863,[M+H]+,20.0,val,Cc1ccc(C(=O)N2CCN(C(=O)CN3CCCC3)C2)cc1 +470463,Cc1ccc(C(=O)N2CCN(C(=O)CN3CCCC3)C2)cc1,302.1863,[M+H]+,60.0,val,Cc1ccc(C(=O)N2CCN(C(=O)CN3CCCC3)C2)cc1 +470464,Cc1ccc(C(=O)N2CCN(C(=O)CN3CCCC3)C2)cc1,302.1863,[M+H]+,30.0,val,Cc1ccc(C(=O)N2CCN(C(=O)CN3CCCC3)C2)cc1 +470465,Cc1ccc(C(=O)N2CCN(C(=O)CN3CCCC3)C2)cc1,302.1863,[M+H]+,20.0,val,Cc1ccc(C(=O)N2CCN(C(=O)CN3CCCC3)C2)cc1 +470466,N#Cc1ccnc(OCC2CCCN(CC3CCCO3)C2)c1,302.1863,[M+H]+,20.0,val,N#Cc1ccnc(OCC2CCCN(CC3CCCO3)C2)c1 +470467,N#Cc1ccnc(OCC2CCCN(CC3CCCO3)C2)c1,302.1863,[M+H]+,20.0,val,N#Cc1ccnc(OCC2CCCN(CC3CCCO3)C2)c1 +470468,N#Cc1ccnc(OCC2CCCN(CC3CCCO3)C2)c1,302.1863,[M+H]+,60.0,val,N#Cc1ccnc(OCC2CCCN(CC3CCCO3)C2)c1 +470469,N#Cc1ccnc(OCC2CCCN(CC3CCCO3)C2)c1,302.1863,[M+H]+,30.0,val,N#Cc1ccnc(OCC2CCCN(CC3CCCO3)C2)c1 +470470,N#Cc1ccnc(OCC2CCCN(CC3CCCO3)C2)c1,302.1863,[M+H]+,20.0,val,N#Cc1ccnc(OCC2CCCN(CC3CCCO3)C2)c1 +470471,N#Cc1ccnc(OCC2CCCN(CC3CCCO3)C2)c1,302.1863,[M+H]+,20.0,val,N#Cc1ccnc(OCC2CCCN(CC3CCCO3)C2)c1 +470472,N#Cc1ccnc(OCC2CCCN(CC3CCCO3)C2)c1,302.1863,[M+H]+,30.0,val,N#Cc1ccnc(OCC2CCCN(CC3CCCO3)C2)c1 +470473,N#Cc1ccnc(OCC2CCCN(CC3CCCO3)C2)c1,302.1863,[M+H]+,60.0,val,N#Cc1ccnc(OCC2CCCN(CC3CCCO3)C2)c1 +470474,CCCC(CCC)C(=O)NCc1n[nH]c(=O)c2ccccc12,302.1863,[M+H]+,20.0,val,CCCC(CCC)C(=O)NCc1n[nH]c(=O)c2ccccc12 +470475,CCCC(CCC)C(=O)NCc1n[nH]c(=O)c2ccccc12,302.1863,[M+H]+,20.0,val,CCCC(CCC)C(=O)NCc1n[nH]c(=O)c2ccccc12 +470476,CCCC(CCC)C(=O)NCc1n[nH]c(=O)c2ccccc12,302.1863,[M+H]+,60.0,val,CCCC(CCC)C(=O)NCc1n[nH]c(=O)c2ccccc12 +470477,CCCC(CCC)C(=O)NCc1n[nH]c(=O)c2ccccc12,302.1863,[M+H]+,30.0,val,CCCC(CCC)C(=O)NCc1n[nH]c(=O)c2ccccc12 +470478,CCCC(CCC)C(=O)NCc1n[nH]c(=O)c2ccccc12,302.1863,[M+H]+,20.0,val,CCCC(CCC)C(=O)NCc1n[nH]c(=O)c2ccccc12 +470479,CCOc1ccc(NC(=O)CC(C)n2nc(C)cc2C)cc1,302.1863,[M+H]+,20.0,val,CCOc1ccc(NC(=O)CC(C)n2nc(C)cc2C)cc1 +470480,CCOc1ccc(NC(=O)CC(C)n2nc(C)cc2C)cc1,302.1863,[M+H]+,20.0,val,CCOc1ccc(NC(=O)CC(C)n2nc(C)cc2C)cc1 +470481,CCOc1ccc(NC(=O)CC(C)n2nc(C)cc2C)cc1,302.1863,[M+H]+,60.0,val,CCOc1ccc(NC(=O)CC(C)n2nc(C)cc2C)cc1 +470482,CCOc1ccc(NC(=O)CC(C)n2nc(C)cc2C)cc1,302.1863,[M+H]+,30.0,val,CCOc1ccc(NC(=O)CC(C)n2nc(C)cc2C)cc1 +470483,CCOc1ccc(NC(=O)CC(C)n2nc(C)cc2C)cc1,302.1863,[M+H]+,20.0,val,CCOc1ccc(NC(=O)CC(C)n2nc(C)cc2C)cc1 +470484,CCOc1ccc(NC(=O)CC(C)n2nc(C)cc2C)cc1,302.1863,[M+H]+,20.0,val,CCOc1ccc(NC(=O)CC(C)n2nc(C)cc2C)cc1 +470485,CCOc1ccc(NC(=O)CC(C)n2nc(C)cc2C)cc1,302.1863,[M+H]+,30.0,val,CCOc1ccc(NC(=O)CC(C)n2nc(C)cc2C)cc1 +470486,CCOc1ccc(NC(=O)CC(C)n2nc(C)cc2C)cc1,302.1863,[M+H]+,60.0,val,CCOc1ccc(NC(=O)CC(C)n2nc(C)cc2C)cc1 +470487,COc1ccc(NC(=O)NCC#CCN2CCCCC2)cc1,302.1863,[M+H]+,20.0,val,COc1ccc(NC(=O)NCC#CCN2CCCCC2)cc1 +470488,COc1ccc(NC(=O)NCC#CCN2CCCCC2)cc1,302.1863,[M+H]+,20.0,val,COc1ccc(NC(=O)NCC#CCN2CCCCC2)cc1 +470489,COc1ccc(NC(=O)NCC#CCN2CCCCC2)cc1,302.1863,[M+H]+,60.0,val,COc1ccc(NC(=O)NCC#CCN2CCCCC2)cc1 +470490,COc1ccc(NC(=O)NCC#CCN2CCCCC2)cc1,302.1863,[M+H]+,30.0,val,COc1ccc(NC(=O)NCC#CCN2CCCCC2)cc1 +470491,COc1ccc(NC(=O)NCC#CCN2CCCCC2)cc1,302.1863,[M+H]+,20.0,val,COc1ccc(NC(=O)NCC#CCN2CCCCC2)cc1 +470492,COc1ccc(NC(=O)NCC#CCN2CCCCC2)cc1,302.1863,[M+H]+,30.0,val,COc1ccc(NC(=O)NCC#CCN2CCCCC2)cc1 +470493,COc1ccc(NC(=O)NCC#CCN2CCCCC2)cc1,302.1863,[M+H]+,20.0,val,COc1ccc(NC(=O)NCC#CCN2CCCCC2)cc1 +470494,COc1ccc(NC(=O)NCC#CCN2CCCCC2)cc1,302.1863,[M+H]+,60.0,val,COc1ccc(NC(=O)NCC#CCN2CCCCC2)cc1 +470495,Cc1nc(-c2ccccn2)cc(NC2CCCC2CNS(C)(=O)=O)n1,360.14997,[M-H]-,20.0,val,Cc1nc(NC2CCCC2CNS(C)(=O)=O)cc(-c2ccccn2)n1 +470496,Cc1nc(-c2ccccn2)cc(NC2CCCC2CNS(C)(=O)=O)n1,360.14997,[M-H]-,20.0,val,Cc1nc(NC2CCCC2CNS(C)(=O)=O)cc(-c2ccccn2)n1 +470497,Cc1nc(-c2ccccn2)cc(NC2CCCC2CNS(C)(=O)=O)n1,360.14997,[M-H]-,60.0,val,Cc1nc(NC2CCCC2CNS(C)(=O)=O)cc(-c2ccccn2)n1 +470498,Cc1nc(-c2ccccn2)cc(NC2CCCC2CNS(C)(=O)=O)n1,360.14997,[M-H]-,20.0,val,Cc1nc(NC2CCCC2CNS(C)(=O)=O)cc(-c2ccccn2)n1 +470499,Cc1nc(-c2ccccn2)cc(NC2CCCC2CNS(C)(=O)=O)n1,360.14997,[M-H]-,45.0,val,Cc1nc(NC2CCCC2CNS(C)(=O)=O)cc(-c2ccccn2)n1 +470500,Cc1nc(-c2ccccn2)cc(NC2CCCC2CNS(C)(=O)=O)n1,396.12665,[M+Cl]-,20.0,val,Cc1nc(NC2CCCC2CNS(C)(=O)=O)cc(-c2ccccn2)n1 +470501,Cc1nc(-c2ccccn2)cc(NC2CCCC2CNS(C)(=O)=O)n1,396.12665,[M+Cl]-,20.0,val,Cc1nc(NC2CCCC2CNS(C)(=O)=O)cc(-c2ccccn2)n1 +470502,Cc1nc(-c2ccccn2)cc(NC2CCCC2CNS(C)(=O)=O)n1,396.12665,[M+Cl]-,60.0,val,Cc1nc(NC2CCCC2CNS(C)(=O)=O)cc(-c2ccccn2)n1 +470503,Cc1nc(-c2ccccn2)cc(NC2CCCC2CNS(C)(=O)=O)n1,396.12665,[M+Cl]-,15.0,val,Cc1nc(NC2CCCC2CNS(C)(=O)=O)cc(-c2ccccn2)n1 +470504,Cc1nc(-c2ccccn2)cc(NC2CCCC2CNS(C)(=O)=O)n1,406.15545,[M+FA]-,15.0,val,Cc1nc(NC2CCCC2CNS(C)(=O)=O)cc(-c2ccccn2)n1 +470505,Cc1nc(-c2ccccn2)cc(NC2CCCC2CNS(C)(=O)=O)n1,406.15545,[M+FA]-,15.0,val,Cc1nc(NC2CCCC2CNS(C)(=O)=O)cc(-c2ccccn2)n1 +470506,Cc1nc(-c2ccccn2)cc(NC2CCCC2CNS(C)(=O)=O)n1,406.15545,[M+FA]-,20.0,val,Cc1nc(NC2CCCC2CNS(C)(=O)=O)cc(-c2ccccn2)n1 +470507,Cc1nc(-c2ccccn2)cc(NC2CCCC2CNS(C)(=O)=O)n1,406.15545,[M+FA]-,60.0,val,Cc1nc(NC2CCCC2CNS(C)(=O)=O)cc(-c2ccccn2)n1 +470508,Cc1nc(-c2ccccn2)cc(NC2CCCC2CNS(C)(=O)=O)n1,406.15545,[M+FA]-,15.0,val,Cc1nc(NC2CCCC2CNS(C)(=O)=O)cc(-c2ccccn2)n1 +470509,O=C(CC1CCN(c2nnc(-c3nocc3)s2)CC1)NC1CCCC1,396.12665,[M+Cl]-,20.0,val,O=C(CC1CCN(c2nnc(-c3ccon3)s2)CC1)NC1CCCC1 +470510,O=C(CC1CCN(c2nnc(-c3nocc3)s2)CC1)NC1CCCC1,396.12665,[M+Cl]-,20.0,val,O=C(CC1CCN(c2nnc(-c3ccon3)s2)CC1)NC1CCCC1 +470511,O=C(CC1CCN(c2nnc(-c3nocc3)s2)CC1)NC1CCCC1,396.12665,[M+Cl]-,15.0,val,O=C(CC1CCN(c2nnc(-c3ccon3)s2)CC1)NC1CCCC1 +470512,O=C(CC1CCN(c2nnc(-c3nocc3)s2)CC1)NC1CCCC1,396.12665,[M+Cl]-,20.0,val,O=C(CC1CCN(c2nnc(-c3ccon3)s2)CC1)NC1CCCC1 +470513,O=C(CC1CCN(c2nnc(-c3nocc3)s2)CC1)NC1CCCC1,406.15545,[M+FA]-,20.0,val,O=C(CC1CCN(c2nnc(-c3ccon3)s2)CC1)NC1CCCC1 +470514,O=C(CC1CCN(c2nnc(-c3nocc3)s2)CC1)NC1CCCC1,406.15545,[M+FA]-,20.0,val,O=C(CC1CCN(c2nnc(-c3ccon3)s2)CC1)NC1CCCC1 +470515,O=C(CC1CCN(c2nnc(-c3nocc3)s2)CC1)NC1CCCC1,406.15545,[M+FA]-,60.0,val,O=C(CC1CCN(c2nnc(-c3ccon3)s2)CC1)NC1CCCC1 +470516,O=C(CC1CCN(c2nnc(-c3nocc3)s2)CC1)NC1CCCC1,406.15545,[M+FA]-,15.0,val,O=C(CC1CCN(c2nnc(-c3ccon3)s2)CC1)NC1CCCC1 +470517,O=C(CC1CCN(c2nnc(-c3nocc3)s2)CC1)NC1CCCC1,406.15545,[M+FA]-,20.0,val,O=C(CC1CCN(c2nnc(-c3ccon3)s2)CC1)NC1CCCC1 +470518,O=C(CC1CCN(c2nnc(-c3nocc3)s2)CC1)NC1CCCC1,406.15545,[M+FA]-,60.0,val,O=C(CC1CCN(c2nnc(-c3ccon3)s2)CC1)NC1CCCC1 +470519,O=C(CC1CCN(c2nnc(-c3nocc3)s2)CC1)NC1CCCC1,406.15545,[M+FA]-,15.0,val,O=C(CC1CCN(c2nnc(-c3ccon3)s2)CC1)NC1CCCC1 +470520,O=C(CC1CCN(c2nnc(-c3nocc3)s2)CC1)NC1CCCC1,406.15545,[M+FA]-,20.0,val,O=C(CC1CCN(c2nnc(-c3ccon3)s2)CC1)NC1CCCC1 +470521,CCc1csc(-n2cc(C(=O)N3CCC4OCCN(C)C4C3)cn2)n1,362.16452,[M+H]+,20.0,val,CCc1csc(-n2cc(C(=O)N3CCC4OCCN(C)C4C3)cn2)n1 +470522,CCc1csc(-n2cc(C(=O)N3CCC4OCCN(C)C4C3)cn2)n1,362.16452,[M+H]+,20.0,val,CCc1csc(-n2cc(C(=O)N3CCC4OCCN(C)C4C3)cn2)n1 +470523,CCc1csc(-n2cc(C(=O)N3CCC4OCCN(C)C4C3)cn2)n1,362.16452,[M+H]+,60.0,val,CCc1csc(-n2cc(C(=O)N3CCC4OCCN(C)C4C3)cn2)n1 +470524,CCc1csc(-n2cc(C(=O)N3CCC4OCCN(C)C4C3)cn2)n1,362.16452,[M+H]+,15.0,val,CCc1csc(-n2cc(C(=O)N3CCC4OCCN(C)C4C3)cn2)n1 +470525,CCc1csc(-n2cc(C(=O)N3CCC4OCCN(C)C4C3)cn2)n1,362.16452,[M+H]+,20.0,val,CCc1csc(-n2cc(C(=O)N3CCC4OCCN(C)C4C3)cn2)n1 +470526,CCc1csc(-n2cc(C(=O)N3CCC4OCCN(C)C4C3)cn2)n1,362.16452,[M+H]+,45.0,val,CCc1csc(-n2cc(C(=O)N3CCC4OCCN(C)C4C3)cn2)n1 +470527,CCc1csc(-n2cc(C(=O)N3CCC4OCCN(C)C4C3)cn2)n1,362.16452,[M+H]+,60.0,val,CCc1csc(-n2cc(C(=O)N3CCC4OCCN(C)C4C3)cn2)n1 +470528,CCc1csc(-n2cc(C(=O)N3CCC4OCCN(C)C4C3)cn2)n1,362.16452,[M+H]+,20.0,val,CCc1csc(-n2cc(C(=O)N3CCC4OCCN(C)C4C3)cn2)n1 +470529,O=C(CC1CCN(c2nnc(-c3nocc3)s2)CC1)NC1CCCC1,362.16452,[M+H]+,20.0,val,O=C(CC1CCN(c2nnc(-c3ccon3)s2)CC1)NC1CCCC1 +470530,O=C(CC1CCN(c2nnc(-c3nocc3)s2)CC1)NC1CCCC1,362.16452,[M+H]+,20.0,val,O=C(CC1CCN(c2nnc(-c3ccon3)s2)CC1)NC1CCCC1 +470531,O=C(CC1CCN(c2nnc(-c3nocc3)s2)CC1)NC1CCCC1,362.16452,[M+H]+,60.0,val,O=C(CC1CCN(c2nnc(-c3ccon3)s2)CC1)NC1CCCC1 +470532,O=C(CC1CCN(c2nnc(-c3nocc3)s2)CC1)NC1CCCC1,362.16452,[M+H]+,20.0,val,O=C(CC1CCN(c2nnc(-c3ccon3)s2)CC1)NC1CCCC1 +470533,O=C(CC1CCN(c2nnc(-c3nocc3)s2)CC1)NC1CCCC1,362.16452,[M+H]+,45.0,val,O=C(CC1CCN(c2nnc(-c3ccon3)s2)CC1)NC1CCCC1 +470534,Cc1nc(-c2ccccn2)cc(NC2CCCC2CNS(C)(=O)=O)n1,362.16452,[M+H]+,20.0,val,Cc1nc(NC2CCCC2CNS(C)(=O)=O)cc(-c2ccccn2)n1 +470535,Cc1nc(-c2ccccn2)cc(NC2CCCC2CNS(C)(=O)=O)n1,362.16452,[M+H]+,20.0,val,Cc1nc(NC2CCCC2CNS(C)(=O)=O)cc(-c2ccccn2)n1 +470536,Cc1nc(-c2ccccn2)cc(NC2CCCC2CNS(C)(=O)=O)n1,362.16452,[M+H]+,60.0,val,Cc1nc(NC2CCCC2CNS(C)(=O)=O)cc(-c2ccccn2)n1 +470537,Cc1nc(-c2ccccn2)cc(NC2CCCC2CNS(C)(=O)=O)n1,362.16452,[M+H]+,60.0,val,Cc1nc(NC2CCCC2CNS(C)(=O)=O)cc(-c2ccccn2)n1 +470538,CC(=O)N(c1nc(C)c(C(=O)NCCc2cnc[nH]2)s1)C1CCCC1,360.14997,[M-H]-,20.0,val,CC(=O)N(c1nc(C)c(C(=O)NCCc2cnc[nH]2)s1)C1CCCC1 +470539,CC(=O)N(c1nc(C)c(C(=O)NCCc2cnc[nH]2)s1)C1CCCC1,360.14997,[M-H]-,20.0,val,CC(=O)N(c1nc(C)c(C(=O)NCCc2cnc[nH]2)s1)C1CCCC1 +470540,CC(=O)N(c1nc(C)c(C(=O)NCCc2cnc[nH]2)s1)C1CCCC1,360.14997,[M-H]-,60.0,val,CC(=O)N(c1nc(C)c(C(=O)NCCc2cnc[nH]2)s1)C1CCCC1 +470541,CC(=O)N(c1nc(C)c(C(=O)NCCc2cnc[nH]2)s1)C1CCCC1,360.14997,[M-H]-,15.0,val,CC(=O)N(c1nc(C)c(C(=O)NCCc2cnc[nH]2)s1)C1CCCC1 +470542,CC(=O)N(c1nc(C)c(C(=O)NCCc2cnc[nH]2)s1)C1CCCC1,360.14997,[M-H]-,20.0,val,CC(=O)N(c1nc(C)c(C(=O)NCCc2cnc[nH]2)s1)C1CCCC1 +470543,CC(=O)N(c1nc(C)c(C(=O)NCCc2cnc[nH]2)s1)C1CCCC1,362.16452,[M+H]+,20.0,val,CC(=O)N(c1nc(C)c(C(=O)NCCc2cnc[nH]2)s1)C1CCCC1 +470544,CC(=O)N(c1nc(C)c(C(=O)NCCc2cnc[nH]2)s1)C1CCCC1,362.16452,[M+H]+,20.0,val,CC(=O)N(c1nc(C)c(C(=O)NCCc2cnc[nH]2)s1)C1CCCC1 +470545,CC(=O)N(c1nc(C)c(C(=O)NCCc2cnc[nH]2)s1)C1CCCC1,362.16452,[M+H]+,60.0,val,CC(=O)N(c1nc(C)c(C(=O)NCCc2cnc[nH]2)s1)C1CCCC1 +470546,CC(=O)N(c1nc(C)c(C(=O)NCCc2cnc[nH]2)s1)C1CCCC1,362.16452,[M+H]+,30.0,val,CC(=O)N(c1nc(C)c(C(=O)NCCc2cnc[nH]2)s1)C1CCCC1 +470547,CC(=O)N(c1nc(C)c(C(=O)NCCc2cnc[nH]2)s1)C1CCCC1,362.16452,[M+H]+,20.0,val,CC(=O)N(c1nc(C)c(C(=O)NCCc2cnc[nH]2)s1)C1CCCC1 +470548,CC1N=C(C(=O)NCCN2CCS(=O)(=O)CC2)NN(c2ccccc2)C1=O,392.1398,[M-H]-,20.0,val,CC1N=C(C(=O)NCCN2CCS(=O)(=O)CC2)NN(c2ccccc2)C1=O +470549,CC1N=C(C(=O)NCCN2CCS(=O)(=O)CC2)NN(c2ccccc2)C1=O,392.1398,[M-H]-,20.0,val,CC1N=C(C(=O)NCCN2CCS(=O)(=O)CC2)NN(c2ccccc2)C1=O +470550,CC1N=C(C(=O)NCCN2CCS(=O)(=O)CC2)NN(c2ccccc2)C1=O,392.1398,[M-H]-,60.0,val,CC1N=C(C(=O)NCCN2CCS(=O)(=O)CC2)NN(c2ccccc2)C1=O +470551,CC1N=C(C(=O)NCCN2CCS(=O)(=O)CC2)NN(c2ccccc2)C1=O,392.1398,[M-H]-,30.0,val,CC1N=C(C(=O)NCCN2CCS(=O)(=O)CC2)NN(c2ccccc2)C1=O +470552,CC1N=C(C(=O)NCCN2CCS(=O)(=O)CC2)NN(c2ccccc2)C1=O,392.1398,[M-H]-,20.0,val,CC1N=C(C(=O)NCCN2CCS(=O)(=O)CC2)NN(c2ccccc2)C1=O +470553,CC1N=C(C(=O)NCCN2CCS(=O)(=O)CC2)NN(c2ccccc2)C1=O,438.14528,[M+FA]-,20.0,val,CC1N=C(C(=O)NCCN2CCS(=O)(=O)CC2)NN(c2ccccc2)C1=O +470554,CC1N=C(C(=O)NCCN2CCS(=O)(=O)CC2)NN(c2ccccc2)C1=O,438.14528,[M+FA]-,20.0,val,CC1N=C(C(=O)NCCN2CCS(=O)(=O)CC2)NN(c2ccccc2)C1=O +470555,CC1N=C(C(=O)NCCN2CCS(=O)(=O)CC2)NN(c2ccccc2)C1=O,438.14528,[M+FA]-,60.0,val,CC1N=C(C(=O)NCCN2CCS(=O)(=O)CC2)NN(c2ccccc2)C1=O +470556,CC1N=C(C(=O)NCCN2CCS(=O)(=O)CC2)NN(c2ccccc2)C1=O,438.14528,[M+FA]-,15.0,val,CC1N=C(C(=O)NCCN2CCS(=O)(=O)CC2)NN(c2ccccc2)C1=O +470557,CC1N=C(C(=O)NCCN2CCS(=O)(=O)CC2)NN(c2ccccc2)C1=O,438.14528,[M+FA]-,20.0,val,CC1N=C(C(=O)NCCN2CCS(=O)(=O)CC2)NN(c2ccccc2)C1=O +470558,CC1N=C(C(=O)NCCN2CCS(=O)(=O)CC2)NN(c2ccccc2)C1=O,394.15435,[M+H]+,30.0,val,CC1N=C(C(=O)NCCN2CCS(=O)(=O)CC2)NN(c2ccccc2)C1=O +470559,CC1N=C(C(=O)NCCN2CCS(=O)(=O)CC2)NN(c2ccccc2)C1=O,394.15435,[M+H]+,30.0,val,CC1N=C(C(=O)NCCN2CCS(=O)(=O)CC2)NN(c2ccccc2)C1=O +470560,CC1N=C(C(=O)NCCN2CCS(=O)(=O)CC2)NN(c2ccccc2)C1=O,394.15435,[M+H]+,20.0,val,CC1N=C(C(=O)NCCN2CCS(=O)(=O)CC2)NN(c2ccccc2)C1=O +470561,CC1N=C(C(=O)NCCN2CCS(=O)(=O)CC2)NN(c2ccccc2)C1=O,394.15435,[M+H]+,60.0,val,CC1N=C(C(=O)NCCN2CCS(=O)(=O)CC2)NN(c2ccccc2)C1=O +470562,CC1N=C(C(=O)NCCN2CCS(=O)(=O)CC2)NN(c2ccccc2)C1=O,394.15435,[M+H]+,30.0,val,CC1N=C(C(=O)NCCN2CCS(=O)(=O)CC2)NN(c2ccccc2)C1=O +470563,O=C(NC1CCCCC1)N1CCN(c2c3ccsc3ncn2)CC1,390.16053,[M+FA]-,20.0,val,O=C(NC1CCCCC1)N1CCN(c2ncnc3sccc23)CC1 +470564,O=C(NC1CCCCC1)N1CCN(c2c3ccsc3ncn2)CC1,390.16053,[M+FA]-,60.0,val,O=C(NC1CCCCC1)N1CCN(c2ncnc3sccc23)CC1 +470565,O=C(NC1CCCCC1)N1CCN(c2c3ccsc3ncn2)CC1,390.16053,[M+FA]-,15.0,val,O=C(NC1CCCCC1)N1CCN(c2ncnc3sccc23)CC1 +470566,O=C(NC1CCCCC1)N1CCN(c2c3ccsc3ncn2)CC1,390.16053,[M+FA]-,20.0,val,O=C(NC1CCCCC1)N1CCN(c2ncnc3sccc23)CC1 +470567,O=C(NC1CCCCC1)N1CCN(c2c3ccsc3ncn2)CC1,346.16961,[M+H]+,20.0,val,O=C(NC1CCCCC1)N1CCN(c2ncnc3sccc23)CC1 +470568,O=C(NC1CCCCC1)N1CCN(c2c3ccsc3ncn2)CC1,346.16961,[M+H]+,20.0,val,O=C(NC1CCCCC1)N1CCN(c2ncnc3sccc23)CC1 +470569,O=C(NC1CCCCC1)N1CCN(c2c3ccsc3ncn2)CC1,346.16961,[M+H]+,60.0,val,O=C(NC1CCCCC1)N1CCN(c2ncnc3sccc23)CC1 +470570,O=C(NC1CCCCC1)N1CCN(c2c3ccsc3ncn2)CC1,346.16961,[M+H]+,30.0,val,O=C(NC1CCCCC1)N1CCN(c2ncnc3sccc23)CC1 +470571,O=C(NC1CCCCC1)N1CCN(c2c3ccsc3ncn2)CC1,346.16961,[M+H]+,20.0,val,O=C(NC1CCCCC1)N1CCN(c2ncnc3sccc23)CC1 +470572,O=C(NC1CCCCC1)N1CCN(c2c3ccsc3ncn2)CC1,346.16961,[M+H]+,60.0,val,O=C(NC1CCCCC1)N1CCN(c2ncnc3sccc23)CC1 +470573,O=C(NC1CCCCC1)N1CCN(c2c3ccsc3ncn2)CC1,346.16961,[M+H]+,30.0,val,O=C(NC1CCCCC1)N1CCN(c2ncnc3sccc23)CC1 +470574,O=C(NC1CCCCC1)N1CCN(c2c3ccsc3ncn2)CC1,346.16961,[M+H]+,20.0,val,O=C(NC1CCCCC1)N1CCN(c2ncnc3sccc23)CC1 +470575,CCC(Oc1ccccc1)c1nn2c(CN(CC)CC)nnc2s1,346.16961,[M+H]+,20.0,val,CCC(Oc1ccccc1)c1nn2c(CN(CC)CC)nnc2s1 +470576,CCC(Oc1ccccc1)c1nn2c(CN(CC)CC)nnc2s1,346.16961,[M+H]+,15.0,val,CCC(Oc1ccccc1)c1nn2c(CN(CC)CC)nnc2s1 +470577,CCC(Oc1ccccc1)c1nn2c(CN(CC)CC)nnc2s1,346.16961,[M+H]+,60.0,val,CCC(Oc1ccccc1)c1nn2c(CN(CC)CC)nnc2s1 +470578,CCC(Oc1ccccc1)c1nn2c(CN(CC)CC)nnc2s1,346.16961,[M+H]+,30.0,val,CCC(Oc1ccccc1)c1nn2c(CN(CC)CC)nnc2s1 +470579,CCC(Oc1ccccc1)c1nn2c(CN(CC)CC)nnc2s1,346.16961,[M+H]+,20.0,val,CCC(Oc1ccccc1)c1nn2c(CN(CC)CC)nnc2s1 +470580,CCC(Oc1ccccc1)c1nn2c(CN(CC)CC)nnc2s1,346.16961,[M+H]+,60.0,val,CCC(Oc1ccccc1)c1nn2c(CN(CC)CC)nnc2s1 +470581,CCC(Oc1ccccc1)c1nn2c(CN(CC)CC)nnc2s1,346.16961,[M+H]+,20.0,val,CCC(Oc1ccccc1)c1nn2c(CN(CC)CC)nnc2s1 +470582,CC1CCCCC1NC(=O)CSc1nnc(-c2ccccc2)n1N,344.15506,[M-H]-,20.0,val,CC1CCCCC1NC(=O)CSc1nnc(-c2ccccc2)n1N +470583,CC1CCCCC1NC(=O)CSc1nnc(-c2ccccc2)n1N,344.15506,[M-H]-,20.0,val,CC1CCCCC1NC(=O)CSc1nnc(-c2ccccc2)n1N +470584,CC1CCCCC1NC(=O)CSc1nnc(-c2ccccc2)n1N,344.15506,[M-H]-,60.0,val,CC1CCCCC1NC(=O)CSc1nnc(-c2ccccc2)n1N +470585,CC1CCCCC1NC(=O)CSc1nnc(-c2ccccc2)n1N,344.15506,[M-H]-,30.0,val,CC1CCCCC1NC(=O)CSc1nnc(-c2ccccc2)n1N +470586,CC1CCCCC1NC(=O)CSc1nnc(-c2ccccc2)n1N,344.15506,[M-H]-,20.0,val,CC1CCCCC1NC(=O)CSc1nnc(-c2ccccc2)n1N +470587,CC1CCCCC1NC(=O)CSc1nnc(-c2ccccc2)n1N,344.15506,[M-H]-,30.0,val,CC1CCCCC1NC(=O)CSc1nnc(-c2ccccc2)n1N +470588,CC1CCCCC1NC(=O)CSc1nnc(-c2ccccc2)n1N,344.15506,[M-H]-,20.0,val,CC1CCCCC1NC(=O)CSc1nnc(-c2ccccc2)n1N +470589,CC1CCCCC1NC(=O)CSc1nnc(-c2ccccc2)n1N,344.15506,[M-H]-,60.0,val,CC1CCCCC1NC(=O)CSc1nnc(-c2ccccc2)n1N +470590,CC1CCCCC1NC(=O)CSc1nnc(-c2ccccc2)n1N,380.13173,[M+Cl]-,20.0,val,CC1CCCCC1NC(=O)CSc1nnc(-c2ccccc2)n1N +470591,CC1CCCCC1NC(=O)CSc1nnc(-c2ccccc2)n1N,380.13173,[M+Cl]-,15.0,val,CC1CCCCC1NC(=O)CSc1nnc(-c2ccccc2)n1N +470592,CC1CCCCC1NC(=O)CSc1nnc(-c2ccccc2)n1N,380.13173,[M+Cl]-,20.0,val,CC1CCCCC1NC(=O)CSc1nnc(-c2ccccc2)n1N +470593,CC1CCCCC1NC(=O)CSc1nnc(-c2ccccc2)n1N,390.16053,[M+FA]-,20.0,val,CC1CCCCC1NC(=O)CSc1nnc(-c2ccccc2)n1N +470594,CC1CCCCC1NC(=O)CSc1nnc(-c2ccccc2)n1N,390.16053,[M+FA]-,20.0,val,CC1CCCCC1NC(=O)CSc1nnc(-c2ccccc2)n1N +470595,CC1CCCCC1NC(=O)CSc1nnc(-c2ccccc2)n1N,390.16053,[M+FA]-,60.0,val,CC1CCCCC1NC(=O)CSc1nnc(-c2ccccc2)n1N +470596,CC1CCCCC1NC(=O)CSc1nnc(-c2ccccc2)n1N,390.16053,[M+FA]-,15.0,val,CC1CCCCC1NC(=O)CSc1nnc(-c2ccccc2)n1N +470597,CC1CCCCC1NC(=O)CSc1nnc(-c2ccccc2)n1N,390.16053,[M+FA]-,20.0,val,CC1CCCCC1NC(=O)CSc1nnc(-c2ccccc2)n1N +470598,CCCc1nnsc1C(=O)NCC1CCN(c2ccncc2)CC1,344.15506,[M-H]-,20.0,val,CCCc1nnsc1C(=O)NCC1CCN(c2ccncc2)CC1 +470599,CCCc1nnsc1C(=O)NCC1CCN(c2ccncc2)CC1,344.15506,[M-H]-,20.0,val,CCCc1nnsc1C(=O)NCC1CCN(c2ccncc2)CC1 +470600,CCCc1nnsc1C(=O)NCC1CCN(c2ccncc2)CC1,344.15506,[M-H]-,60.0,val,CCCc1nnsc1C(=O)NCC1CCN(c2ccncc2)CC1 +470601,CCCc1nnsc1C(=O)NCC1CCN(c2ccncc2)CC1,344.15506,[M-H]-,15.0,val,CCCc1nnsc1C(=O)NCC1CCN(c2ccncc2)CC1 +470602,CCCc1nnsc1C(=O)NCC1CCN(c2ccncc2)CC1,344.15506,[M-H]-,20.0,val,CCCc1nnsc1C(=O)NCC1CCN(c2ccncc2)CC1 +470603,CCCc1nnsc1C(=O)NCC1CCN(c2ccncc2)CC1,344.15506,[M-H]-,20.0,val,CCCc1nnsc1C(=O)NCC1CCN(c2ccncc2)CC1 +470604,CCCc1nnsc1C(=O)NCC1CCN(c2ccncc2)CC1,344.15506,[M-H]-,15.0,val,CCCc1nnsc1C(=O)NCC1CCN(c2ccncc2)CC1 +470605,CCCc1nnsc1C(=O)NCC1CCN(c2ccncc2)CC1,344.15506,[M-H]-,60.0,val,CCCc1nnsc1C(=O)NCC1CCN(c2ccncc2)CC1 +470606,CCCc1nnsc1C(=O)NCC1CCN(c2ccncc2)CC1,380.13173,[M+Cl]-,20.0,val,CCCc1nnsc1C(=O)NCC1CCN(c2ccncc2)CC1 +470607,CCCc1nnsc1C(=O)NCC1CCN(c2ccncc2)CC1,380.13173,[M+Cl]-,20.0,val,CCCc1nnsc1C(=O)NCC1CCN(c2ccncc2)CC1 +470608,CCCc1nnsc1C(=O)NCC1CCN(c2ccncc2)CC1,380.13173,[M+Cl]-,60.0,val,CCCc1nnsc1C(=O)NCC1CCN(c2ccncc2)CC1 +470609,CCCc1nnsc1C(=O)NCC1CCN(c2ccncc2)CC1,380.13173,[M+Cl]-,15.0,val,CCCc1nnsc1C(=O)NCC1CCN(c2ccncc2)CC1 +470610,CCCc1nnsc1C(=O)NCC1CCN(c2ccncc2)CC1,380.13173,[M+Cl]-,20.0,val,CCCc1nnsc1C(=O)NCC1CCN(c2ccncc2)CC1 +470611,CCCc1nnsc1C(=O)NCC1CCN(c2ccncc2)CC1,390.16053,[M+FA]-,20.0,val,CCCc1nnsc1C(=O)NCC1CCN(c2ccncc2)CC1 +470612,CCCc1nnsc1C(=O)NCC1CCN(c2ccncc2)CC1,390.16053,[M+FA]-,20.0,val,CCCc1nnsc1C(=O)NCC1CCN(c2ccncc2)CC1 +470613,CCCc1nnsc1C(=O)NCC1CCN(c2ccncc2)CC1,390.16053,[M+FA]-,60.0,val,CCCc1nnsc1C(=O)NCC1CCN(c2ccncc2)CC1 +470614,CCCc1nnsc1C(=O)NCC1CCN(c2ccncc2)CC1,390.16053,[M+FA]-,15.0,val,CCCc1nnsc1C(=O)NCC1CCN(c2ccncc2)CC1 +470615,CCCc1nnsc1C(=O)NCC1CCN(c2ccncc2)CC1,390.16053,[M+FA]-,20.0,val,CCCc1nnsc1C(=O)NCC1CCN(c2ccncc2)CC1 +470616,CCCc1nnsc1C(=O)NCC1CCN(c2ccncc2)CC1,346.16961,[M+H]+,20.0,val,CCCc1nnsc1C(=O)NCC1CCN(c2ccncc2)CC1 +470617,CCCc1nnsc1C(=O)NCC1CCN(c2ccncc2)CC1,346.16961,[M+H]+,20.0,val,CCCc1nnsc1C(=O)NCC1CCN(c2ccncc2)CC1 +470618,CCCc1nnsc1C(=O)NCC1CCN(c2ccncc2)CC1,346.16961,[M+H]+,15.0,val,CCCc1nnsc1C(=O)NCC1CCN(c2ccncc2)CC1 +470619,CCCc1nnsc1C(=O)NCC1CCN(c2ccncc2)CC1,346.16961,[M+H]+,60.0,val,CCCc1nnsc1C(=O)NCC1CCN(c2ccncc2)CC1 +470620,CCCc1nnsc1C(=O)NCC1CCN(c2ccncc2)CC1,346.16961,[M+H]+,30.0,val,CCCc1nnsc1C(=O)NCC1CCN(c2ccncc2)CC1 +470621,CCCc1nnsc1C(=O)NCC1CCN(c2ccncc2)CC1,346.16961,[M+H]+,20.0,val,CCCc1nnsc1C(=O)NCC1CCN(c2ccncc2)CC1 +470622,CCCc1nnsc1C(=O)NCC1CCN(c2ccncc2)CC1,346.16961,[M+H]+,60.0,val,CCCc1nnsc1C(=O)NCC1CCN(c2ccncc2)CC1 +470623,CCCc1nnsc1C(=O)NCC1CCN(c2ccncc2)CC1,346.16961,[M+H]+,20.0,val,CCCc1nnsc1C(=O)NCC1CCN(c2ccncc2)CC1 +470624,CC1CCCCC1NC(=O)CSc1nnc(-c2ccccc2)n1N,346.16961,[M+H]+,20.0,val,CC1CCCCC1NC(=O)CSc1nnc(-c2ccccc2)n1N +470625,CC1CCCCC1NC(=O)CSc1nnc(-c2ccccc2)n1N,346.16961,[M+H]+,20.0,val,CC1CCCCC1NC(=O)CSc1nnc(-c2ccccc2)n1N +470626,CC1CCCCC1NC(=O)CSc1nnc(-c2ccccc2)n1N,346.16961,[M+H]+,45.0,val,CC1CCCCC1NC(=O)CSc1nnc(-c2ccccc2)n1N +470627,CC1CCCCC1NC(=O)CSc1nnc(-c2ccccc2)n1N,346.16961,[M+H]+,60.0,val,CC1CCCCC1NC(=O)CSc1nnc(-c2ccccc2)n1N +470628,CC1CCCCC1NC(=O)CSc1nnc(-c2ccccc2)n1N,346.16961,[M+H]+,20.0,val,CC1CCCCC1NC(=O)CSc1nnc(-c2ccccc2)n1N +470629,CC1CCCCC1NC(=O)CSc1nnc(-c2ccccc2)n1N,346.16961,[M+H]+,20.0,val,CC1CCCCC1NC(=O)CSc1nnc(-c2ccccc2)n1N +470630,CC1CCCCC1NC(=O)CSc1nnc(-c2ccccc2)n1N,346.16961,[M+H]+,45.0,val,CC1CCCCC1NC(=O)CSc1nnc(-c2ccccc2)n1N +470631,CC1CCCCC1NC(=O)CSc1nnc(-c2ccccc2)n1N,346.16961,[M+H]+,60.0,val,CC1CCCCC1NC(=O)CSc1nnc(-c2ccccc2)n1N +470632,Cn1c(N2CCCC(C(=O)N3CCSCC3)C2)nc2cccnc21,346.16961,[M+H]+,20.0,val,Cn1c(N2CCCC(C(=O)N3CCSCC3)C2)nc2cccnc21 +470633,Cn1c(N2CCCC(C(=O)N3CCSCC3)C2)nc2cccnc21,346.16961,[M+H]+,20.0,val,Cn1c(N2CCCC(C(=O)N3CCSCC3)C2)nc2cccnc21 +470634,Cn1c(N2CCCC(C(=O)N3CCSCC3)C2)nc2cccnc21,346.16961,[M+H]+,45.0,val,Cn1c(N2CCCC(C(=O)N3CCSCC3)C2)nc2cccnc21 +470635,Cn1c(N2CCCC(C(=O)N3CCSCC3)C2)nc2cccnc21,346.16961,[M+H]+,60.0,val,Cn1c(N2CCCC(C(=O)N3CCSCC3)C2)nc2cccnc21 +470636,Cn1c(N2CCCC(C(=O)N3CCSCC3)C2)nc2cccnc21,346.16961,[M+H]+,20.0,val,Cn1c(N2CCCC(C(=O)N3CCSCC3)C2)nc2cccnc21 +470637,Cn1c(N2CCCC(C(=O)N3CCSCC3)C2)nc2cccnc21,346.16961,[M+H]+,45.0,val,Cn1c(N2CCCC(C(=O)N3CCSCC3)C2)nc2cccnc21 +470638,Cn1c(N2CCCC(C(=O)N3CCSCC3)C2)nc2cccnc21,346.16961,[M+H]+,60.0,val,Cn1c(N2CCCC(C(=O)N3CCSCC3)C2)nc2cccnc21 +470639,Cn1c(N2CCCC(C(=O)N3CCSCC3)C2)nc2cccnc21,346.16961,[M+H]+,20.0,val,Cn1c(N2CCCC(C(=O)N3CCSCC3)C2)nc2cccnc21 +470640,CCC(Oc1ccccc1)c1nn2c(CN(CC)CC)nnc2s1,346.16961,[M+H]+,20.0,val,CCC(Oc1ccccc1)c1nn2c(CN(CC)CC)nnc2s1 +470641,CCC(Oc1ccccc1)c1nn2c(CN(CC)CC)nnc2s1,346.16961,[M+H]+,20.0,val,CCC(Oc1ccccc1)c1nn2c(CN(CC)CC)nnc2s1 +470642,CCC(Oc1ccccc1)c1nn2c(CN(CC)CC)nnc2s1,346.16961,[M+H]+,15.0,val,CCC(Oc1ccccc1)c1nn2c(CN(CC)CC)nnc2s1 +470643,CCC(Oc1ccccc1)c1nn2c(CN(CC)CC)nnc2s1,346.16961,[M+H]+,60.0,val,CCC(Oc1ccccc1)c1nn2c(CN(CC)CC)nnc2s1 +470644,CCC(Oc1ccccc1)c1nn2c(CN(CC)CC)nnc2s1,346.16961,[M+H]+,30.0,val,CCC(Oc1ccccc1)c1nn2c(CN(CC)CC)nnc2s1 +470645,CCC(Oc1ccccc1)c1nn2c(CN(CC)CC)nnc2s1,346.16961,[M+H]+,20.0,val,CCC(Oc1ccccc1)c1nn2c(CN(CC)CC)nnc2s1 +470646,CCC(Oc1ccccc1)c1nn2c(CN(CC)CC)nnc2s1,346.16961,[M+H]+,20.0,val,CCC(Oc1ccccc1)c1nn2c(CN(CC)CC)nnc2s1 +470647,CCC(Oc1ccccc1)c1nn2c(CN(CC)CC)nnc2s1,346.16961,[M+H]+,60.0,val,CCC(Oc1ccccc1)c1nn2c(CN(CC)CC)nnc2s1 +470648,CCC(Oc1ccccc1)c1nn2c(CN(CC)CC)nnc2s1,346.16961,[M+H]+,30.0,val,CCC(Oc1ccccc1)c1nn2c(CN(CC)CC)nnc2s1 +470649,CC1CCCC(C)N1C(=O)CSc1nnc(-c2ccccc2)n1N,346.16961,[M+H]+,20.0,val,CC1CCCC(C)N1C(=O)CSc1nnc(-c2ccccc2)n1N +470650,CC1CCCC(C)N1C(=O)CSc1nnc(-c2ccccc2)n1N,346.16961,[M+H]+,20.0,val,CC1CCCC(C)N1C(=O)CSc1nnc(-c2ccccc2)n1N +470651,CC1CCCC(C)N1C(=O)CSc1nnc(-c2ccccc2)n1N,346.16961,[M+H]+,45.0,val,CC1CCCC(C)N1C(=O)CSc1nnc(-c2ccccc2)n1N +470652,CC1CCCC(C)N1C(=O)CSc1nnc(-c2ccccc2)n1N,346.16961,[M+H]+,60.0,val,CC1CCCC(C)N1C(=O)CSc1nnc(-c2ccccc2)n1N +470653,CC1CCCC(C)N1C(=O)CSc1nnc(-c2ccccc2)n1N,346.16961,[M+H]+,20.0,val,CC1CCCC(C)N1C(=O)CSc1nnc(-c2ccccc2)n1N +470654,CC1CCCC(C)N1C(=O)CSc1nnc(-c2ccccc2)n1N,346.16961,[M+H]+,45.0,val,CC1CCCC(C)N1C(=O)CSc1nnc(-c2ccccc2)n1N +470655,CC1CCCC(C)N1C(=O)CSc1nnc(-c2ccccc2)n1N,346.16961,[M+H]+,60.0,val,CC1CCCC(C)N1C(=O)CSc1nnc(-c2ccccc2)n1N +470656,CC1CCCC(C)N1C(=O)CSc1nnc(-c2ccccc2)n1N,346.16961,[M+H]+,20.0,val,CC1CCCC(C)N1C(=O)CSc1nnc(-c2ccccc2)n1N +470657,Cc1cc(C)n(-c2cc(SCC(=O)NC3CCCCC3)ncn2)n1,346.16961,[M+H]+,20.0,val,Cc1cc(C)n(-c2cc(SCC(=O)NC3CCCCC3)ncn2)n1 +470658,Cc1cc(C)n(-c2cc(SCC(=O)NC3CCCCC3)ncn2)n1,346.16961,[M+H]+,20.0,val,Cc1cc(C)n(-c2cc(SCC(=O)NC3CCCCC3)ncn2)n1 +470659,Cc1cc(C)n(-c2cc(SCC(=O)NC3CCCCC3)ncn2)n1,346.16961,[M+H]+,60.0,val,Cc1cc(C)n(-c2cc(SCC(=O)NC3CCCCC3)ncn2)n1 +470660,Cc1cc(C)n(-c2cc(SCC(=O)NC3CCCCC3)ncn2)n1,346.16961,[M+H]+,30.0,val,Cc1cc(C)n(-c2cc(SCC(=O)NC3CCCCC3)ncn2)n1 +470661,Cc1cc(C)n(-c2cc(SCC(=O)NC3CCCCC3)ncn2)n1,346.16961,[M+H]+,20.0,val,Cc1cc(C)n(-c2cc(SCC(=O)NC3CCCCC3)ncn2)n1 +470662,Cc1cnc(N(C)C2CCCN(C(=O)c3sc(C)nc3C)C2)nc1,346.16961,[M+H]+,20.0,val,Cc1cnc(N(C)C2CCCN(C(=O)c3sc(C)nc3C)C2)nc1 +470663,Cc1cnc(N(C)C2CCCN(C(=O)c3sc(C)nc3C)C2)nc1,346.16961,[M+H]+,20.0,val,Cc1cnc(N(C)C2CCCN(C(=O)c3sc(C)nc3C)C2)nc1 +470664,Cc1cnc(N(C)C2CCCN(C(=O)c3sc(C)nc3C)C2)nc1,346.16961,[M+H]+,45.0,val,Cc1cnc(N(C)C2CCCN(C(=O)c3sc(C)nc3C)C2)nc1 +470665,Cc1cnc(N(C)C2CCCN(C(=O)c3sc(C)nc3C)C2)nc1,346.16961,[M+H]+,60.0,val,Cc1cnc(N(C)C2CCCN(C(=O)c3sc(C)nc3C)C2)nc1 +470666,Cc1cnc(N(C)C2CCCN(C(=O)c3sc(C)nc3C)C2)nc1,346.16961,[M+H]+,20.0,val,Cc1cnc(N(C)C2CCCN(C(=O)c3sc(C)nc3C)C2)nc1 +470667,Cc1cnc(N(C)C2CCCN(C(=O)c3sc(C)nc3C)C2)nc1,346.16961,[M+H]+,60.0,val,Cc1cnc(N(C)C2CCCN(C(=O)c3sc(C)nc3C)C2)nc1 +470668,Cc1cnc(N(C)C2CCCN(C(=O)c3sc(C)nc3C)C2)nc1,346.16961,[M+H]+,45.0,val,Cc1cnc(N(C)C2CCCN(C(=O)c3sc(C)nc3C)C2)nc1 +470669,Cc1cnc(N(C)C2CCCN(C(=O)c3sc(C)nc3C)C2)nc1,346.16961,[M+H]+,20.0,val,Cc1cnc(N(C)C2CCCN(C(=O)c3sc(C)nc3C)C2)nc1 +470670,CC(C)(C)c1cn(C2CC3CCC(C2)N3C(=O)c2cscn2)nn1,346.16961,[M+H]+,20.0,val,CC(C)(C)c1cn(C2CC3CCC(C2)N3C(=O)c2cscn2)nn1 +470671,CC(C)(C)c1cn(C2CC3CCC(C2)N3C(=O)c2cscn2)nn1,346.16961,[M+H]+,20.0,val,CC(C)(C)c1cn(C2CC3CCC(C2)N3C(=O)c2cscn2)nn1 +470672,CC(C)(C)c1cn(C2CC3CCC(C2)N3C(=O)c2cscn2)nn1,346.16961,[M+H]+,60.0,val,CC(C)(C)c1cn(C2CC3CCC(C2)N3C(=O)c2cscn2)nn1 +470673,CC(C)(C)c1cn(C2CC3CCC(C2)N3C(=O)c2cscn2)nn1,346.16961,[M+H]+,30.0,val,CC(C)(C)c1cn(C2CC3CCC(C2)N3C(=O)c2cscn2)nn1 +470674,CC(C)(C)c1cn(C2CC3CCC(C2)N3C(=O)c2cscn2)nn1,346.16961,[M+H]+,20.0,val,CC(C)(C)c1cn(C2CC3CCC(C2)N3C(=O)c2cscn2)nn1 +470675,CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O,404.16879,[M-H]-,20.0,val,CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O +470676,CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O,404.16879,[M-H]-,20.0,val,CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O +470677,CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O,404.16879,[M-H]-,60.0,val,CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O +470678,CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O,404.16879,[M-H]-,30.0,val,CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O +470679,CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O,404.16879,[M-H]-,20.0,val,CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O +470680,CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O,440.14547,[M+Cl]-,20.0,val,CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O +470681,CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O,440.14547,[M+Cl]-,20.0,val,CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O +470682,CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O,440.14547,[M+Cl]-,60.0,val,CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O +470683,CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O,440.14547,[M+Cl]-,15.0,val,CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O +470684,CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O,440.14547,[M+Cl]-,20.0,val,CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O +470685,CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O,404.16879,[M-H]-,20.0,val,CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O +470686,CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O,404.16879,[M-H]-,20.0,val,CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O +470687,CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O,404.16879,[M-H]-,60.0,val,CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O +470688,CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O,404.16879,[M-H]-,30.0,val,CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O +470689,CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O,404.16879,[M-H]-,20.0,val,CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O +470690,CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O,406.18334,[M+H]+,20.0,val,CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O +470691,CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O,406.18334,[M+H]+,20.0,val,CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O +470692,CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O,406.18334,[M+H]+,60.0,val,CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O +470693,CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O,406.18334,[M+H]+,30.0,val,CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O +470694,CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O,406.18334,[M+H]+,20.0,val,CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O +470695,CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O,406.18334,[M+H]+,30.0,val,CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O +470696,CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O,406.18334,[M+H]+,30.0,val,CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O +470697,CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O,406.18334,[M+H]+,20.0,val,CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O +470698,CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O,406.18334,[M+H]+,60.0,val,CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O +470699,CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O,406.18334,[M+H]+,30.0,val,CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O +470700,CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O,404.16879,[M-H]-,20.0,val,CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O +470701,CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O,404.16879,[M-H]-,20.0,val,CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O +470702,CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O,404.16879,[M-H]-,60.0,val,CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O +470703,CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O,404.16879,[M-H]-,30.0,val,CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O +470704,CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O,404.16879,[M-H]-,20.0,val,CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O +470705,CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O,404.16879,[M-H]-,60.0,val,CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O +470706,CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O,404.16879,[M-H]-,30.0,val,CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O +470707,CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O,404.16879,[M-H]-,20.0,val,CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O +470708,CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O,440.14547,[M+Cl]-,20.0,val,CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O +470709,CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O,440.14547,[M+Cl]-,20.0,val,CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O +470710,CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O,440.14547,[M+Cl]-,60.0,val,CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O +470711,CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O,440.14547,[M+Cl]-,15.0,val,CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O +470712,CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O,440.14547,[M+Cl]-,20.0,val,CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O +470713,CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O,404.16879,[M-H]-,20.0,val,CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O +470714,CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O,404.16879,[M-H]-,20.0,val,CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O +470715,CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O,404.16879,[M-H]-,60.0,val,CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O +470716,CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O,404.16879,[M-H]-,30.0,val,CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O +470717,CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O,404.16879,[M-H]-,20.0,val,CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O +470718,CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O,440.14547,[M+Cl]-,15.0,val,CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O +470719,CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O,440.14547,[M+Cl]-,15.0,val,CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O +470720,CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O,440.14547,[M+Cl]-,60.0,val,CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O +470721,CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O,440.14547,[M+Cl]-,20.0,val,CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O +470722,CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O,440.14547,[M+Cl]-,15.0,val,CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O +470723,CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O,450.17427,[M+FA]-,20.0,val,CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O +470724,CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O,450.17427,[M+FA]-,20.0,val,CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O +470725,CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O,450.17427,[M+FA]-,60.0,val,CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O +470726,CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O,450.17427,[M+FA]-,15.0,val,CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O +470727,CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O,450.17427,[M+FA]-,20.0,val,CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O +470728,CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O,406.18334,[M+H]+,20.0,val,CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O +470729,CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O,406.18334,[M+H]+,20.0,val,CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O +470730,CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O,406.18334,[M+H]+,60.0,val,CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O +470731,CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O,406.18334,[M+H]+,30.0,val,CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O +470732,CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O,406.18334,[M+H]+,20.0,val,CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O +470733,CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O,406.18334,[M+H]+,60.0,val,CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O +470734,CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O,406.18334,[M+H]+,30.0,val,CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O +470735,CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O,406.18334,[M+H]+,20.0,val,CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O +470736,CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O,406.18334,[M+H]+,20.0,val,CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O +470737,CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O,406.18334,[M+H]+,20.0,val,CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O +470738,CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O,406.18334,[M+H]+,60.0,val,CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O +470739,CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O,406.18334,[M+H]+,30.0,val,CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O +470740,CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O,406.18334,[M+H]+,20.0,val,CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O +470741,CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O,406.18334,[M+H]+,60.0,val,CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O +470742,CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O,406.18334,[M+H]+,30.0,val,CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O +470743,CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O,406.18334,[M+H]+,20.0,val,CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O +470744,COc1cc(C(=O)NC2CCOC(C)(C)C2)cc2c1OCCO2,356.12702,[M+Cl]-,20.0,val,COc1cc(C(=O)NC2CCOC(C)(C)C2)cc2c1OCCO2 +470745,COc1cc(C(=O)NC2CCOC(C)(C)C2)cc2c1OCCO2,356.12702,[M+Cl]-,20.0,val,COc1cc(C(=O)NC2CCOC(C)(C)C2)cc2c1OCCO2 +470746,COc1cc(C(=O)NC2CCOC(C)(C)C2)cc2c1OCCO2,356.12702,[M+Cl]-,60.0,val,COc1cc(C(=O)NC2CCOC(C)(C)C2)cc2c1OCCO2 +470747,COc1cc(C(=O)NC2CCOC(C)(C)C2)cc2c1OCCO2,356.12702,[M+Cl]-,30.0,val,COc1cc(C(=O)NC2CCOC(C)(C)C2)cc2c1OCCO2 +470748,COc1cc(C(=O)NC2CCOC(C)(C)C2)cc2c1OCCO2,356.12702,[M+Cl]-,20.0,val,COc1cc(C(=O)NC2CCOC(C)(C)C2)cc2c1OCCO2 +470749,Cc1cc(C(=O)NC(C)C2CCCO2)cc(C)c1OCC(=O)O,320.15035,[M-H]-,20.0,val,Cc1cc(C(=O)NC(C)C2CCCO2)cc(C)c1OCC(=O)O +470750,Cc1cc(C(=O)NC(C)C2CCCO2)cc(C)c1OCC(=O)O,320.15035,[M-H]-,20.0,val,Cc1cc(C(=O)NC(C)C2CCCO2)cc(C)c1OCC(=O)O +470751,Cc1cc(C(=O)NC(C)C2CCCO2)cc(C)c1OCC(=O)O,320.15035,[M-H]-,60.0,val,Cc1cc(C(=O)NC(C)C2CCCO2)cc(C)c1OCC(=O)O +470752,Cc1cc(C(=O)NC(C)C2CCCO2)cc(C)c1OCC(=O)O,320.15035,[M-H]-,15.0,val,Cc1cc(C(=O)NC(C)C2CCCO2)cc(C)c1OCC(=O)O +470753,Cc1cc(C(=O)NC(C)C2CCCO2)cc(C)c1OCC(=O)O,320.15035,[M-H]-,20.0,val,Cc1cc(C(=O)NC(C)C2CCCO2)cc(C)c1OCC(=O)O +470754,COc1cc(C(=O)NC2CCOC(C)(C)C2)cc2c1OCCO2,322.1649,[M+H]+,20.0,val,COc1cc(C(=O)NC2CCOC(C)(C)C2)cc2c1OCCO2 +470755,COc1cc(C(=O)NC2CCOC(C)(C)C2)cc2c1OCCO2,322.1649,[M+H]+,20.0,val,COc1cc(C(=O)NC2CCOC(C)(C)C2)cc2c1OCCO2 +470756,COc1cc(C(=O)NC2CCOC(C)(C)C2)cc2c1OCCO2,322.1649,[M+H]+,30.0,val,COc1cc(C(=O)NC2CCOC(C)(C)C2)cc2c1OCCO2 +470757,COc1cc(C(=O)NC2CCOC(C)(C)C2)cc2c1OCCO2,322.1649,[M+H]+,60.0,val,COc1cc(C(=O)NC2CCOC(C)(C)C2)cc2c1OCCO2 +470758,COc1cc(C(=O)NC2CCOC(C)(C)C2)cc2c1OCCO2,322.1649,[M+H]+,15.0,val,COc1cc(C(=O)NC2CCOC(C)(C)C2)cc2c1OCCO2 +470759,COc1cc(C(=O)NC2CCOC(C)(C)C2)cc2c1OCCO2,322.1649,[M+H]+,20.0,val,COc1cc(C(=O)NC2CCOC(C)(C)C2)cc2c1OCCO2 +470760,COc1cc(C(=O)NC2CCOC(C)(C)C2)cc2c1OCCO2,322.1649,[M+H]+,60.0,val,COc1cc(C(=O)NC2CCOC(C)(C)C2)cc2c1OCCO2 +470761,COc1cc(C(=O)NC2CCOC(C)(C)C2)cc2c1OCCO2,322.1649,[M+H]+,20.0,val,COc1cc(C(=O)NC2CCOC(C)(C)C2)cc2c1OCCO2 +470762,Cc1cc(C(=O)NC(C)C2CCCO2)cc(C)c1OCC(=O)O,322.1649,[M+H]+,20.0,val,Cc1cc(C(=O)NC(C)C2CCCO2)cc(C)c1OCC(=O)O +470763,Cc1cc(C(=O)NC(C)C2CCCO2)cc(C)c1OCC(=O)O,322.1649,[M+H]+,20.0,val,Cc1cc(C(=O)NC(C)C2CCCO2)cc(C)c1OCC(=O)O +470764,Cc1cc(C(=O)NC(C)C2CCCO2)cc(C)c1OCC(=O)O,322.1649,[M+H]+,60.0,val,Cc1cc(C(=O)NC(C)C2CCCO2)cc(C)c1OCC(=O)O +470765,Cc1cc(C(=O)NC(C)C2CCCO2)cc(C)c1OCC(=O)O,322.1649,[M+H]+,30.0,val,Cc1cc(C(=O)NC(C)C2CCCO2)cc(C)c1OCC(=O)O +470766,Cc1cc(C(=O)NC(C)C2CCCO2)cc(C)c1OCC(=O)O,322.1649,[M+H]+,20.0,val,Cc1cc(C(=O)NC(C)C2CCCO2)cc(C)c1OCC(=O)O +470767,O=C(O)c1ccc(OCC(O)CN2CCOCC23CCC3)cc1,322.1649,[M+H]+,20.0,val,O=C(O)c1ccc(OCC(O)CN2CCOCC23CCC3)cc1 +470768,O=C(O)c1ccc(OCC(O)CN2CCOCC23CCC3)cc1,322.1649,[M+H]+,20.0,val,O=C(O)c1ccc(OCC(O)CN2CCOCC23CCC3)cc1 +470769,O=C(O)c1ccc(OCC(O)CN2CCOCC23CCC3)cc1,322.1649,[M+H]+,60.0,val,O=C(O)c1ccc(OCC(O)CN2CCOCC23CCC3)cc1 +470770,O=C(O)c1ccc(OCC(O)CN2CCOCC23CCC3)cc1,322.1649,[M+H]+,20.0,val,O=C(O)c1ccc(OCC(O)CN2CCOCC23CCC3)cc1 +470771,O=C(O)c1ccc(OCC(O)CN2CCOCC23CCC3)cc1,322.1649,[M+H]+,45.0,val,O=C(O)c1ccc(OCC(O)CN2CCOCC23CCC3)cc1 +470772,O=C(O)c1ccc(OCC(O)CN2CCOCC23CCC3)cc1,322.1649,[M+H]+,60.0,val,O=C(O)c1ccc(OCC(O)CN2CCOCC23CCC3)cc1 +470773,O=C(O)c1ccc(OCC(O)CN2CCOCC23CCC3)cc1,322.1649,[M+H]+,20.0,val,O=C(O)c1ccc(OCC(O)CN2CCOCC23CCC3)cc1 +470774,O=C(O)c1ccc(OCC(O)CN2CCOCC23CCC3)cc1,322.1649,[M+H]+,45.0,val,O=C(O)c1ccc(OCC(O)CN2CCOCC23CCC3)cc1 +470775,CC[C@@H](C)[C@H](NC(=O)Cc1cc2c(cc1)OCCCO2)C(=O)O,320.15035,[M-H]-,20.0,val,CC[C@@H](C)[C@H](NC(=O)Cc1ccc2c(c1)OCCCO2)C(=O)O +470776,CC[C@@H](C)[C@H](NC(=O)Cc1cc2c(cc1)OCCCO2)C(=O)O,320.15035,[M-H]-,20.0,val,CC[C@@H](C)[C@H](NC(=O)Cc1ccc2c(c1)OCCCO2)C(=O)O +470777,CC[C@@H](C)[C@H](NC(=O)Cc1cc2c(cc1)OCCCO2)C(=O)O,320.15035,[M-H]-,60.0,val,CC[C@@H](C)[C@H](NC(=O)Cc1ccc2c(c1)OCCCO2)C(=O)O +470778,CC[C@@H](C)[C@H](NC(=O)Cc1cc2c(cc1)OCCCO2)C(=O)O,320.15035,[M-H]-,30.0,val,CC[C@@H](C)[C@H](NC(=O)Cc1ccc2c(c1)OCCCO2)C(=O)O +470779,CC[C@@H](C)[C@H](NC(=O)Cc1cc2c(cc1)OCCCO2)C(=O)O,320.15035,[M-H]-,20.0,val,CC[C@@H](C)[C@H](NC(=O)Cc1ccc2c(c1)OCCCO2)C(=O)O +470780,CC[C@@H](C)[C@H](NC(=O)Cc1cc2c(cc1)OCCCO2)C(=O)O,322.1649,[M+H]+,20.0,val,CC[C@@H](C)[C@H](NC(=O)Cc1ccc2c(c1)OCCCO2)C(=O)O +470781,CC[C@@H](C)[C@H](NC(=O)Cc1cc2c(cc1)OCCCO2)C(=O)O,322.1649,[M+H]+,20.0,val,CC[C@@H](C)[C@H](NC(=O)Cc1ccc2c(c1)OCCCO2)C(=O)O +470782,CC[C@@H](C)[C@H](NC(=O)Cc1cc2c(cc1)OCCCO2)C(=O)O,322.1649,[M+H]+,60.0,val,CC[C@@H](C)[C@H](NC(=O)Cc1ccc2c(c1)OCCCO2)C(=O)O +470783,CC[C@@H](C)[C@H](NC(=O)Cc1cc2c(cc1)OCCCO2)C(=O)O,322.1649,[M+H]+,15.0,val,CC[C@@H](C)[C@H](NC(=O)Cc1ccc2c(c1)OCCCO2)C(=O)O +470784,CC[C@@H](C)[C@H](NC(=O)Cc1cc2c(cc1)OCCCO2)C(=O)O,322.1649,[M+H]+,20.0,val,CC[C@@H](C)[C@H](NC(=O)Cc1ccc2c(c1)OCCCO2)C(=O)O +470785,COc1ccc(C2(CNC(=O)CCC(=O)O)CCOCC2)cc1,320.15035,[M-H]-,20.0,val,COc1ccc(C2(CNC(=O)CCC(=O)O)CCOCC2)cc1 +470786,COc1ccc(C2(CNC(=O)CCC(=O)O)CCOCC2)cc1,320.15035,[M-H]-,20.0,val,COc1ccc(C2(CNC(=O)CCC(=O)O)CCOCC2)cc1 +470787,COc1ccc(C2(CNC(=O)CCC(=O)O)CCOCC2)cc1,320.15035,[M-H]-,30.0,val,COc1ccc(C2(CNC(=O)CCC(=O)O)CCOCC2)cc1 +470788,COc1ccc(C2(CNC(=O)CCC(=O)O)CCOCC2)cc1,320.15035,[M-H]-,60.0,val,COc1ccc(C2(CNC(=O)CCC(=O)O)CCOCC2)cc1 +470789,COc1ccc(C2(CNC(=O)CCC(=O)O)CCOCC2)cc1,320.15035,[M-H]-,20.0,val,COc1ccc(C2(CNC(=O)CCC(=O)O)CCOCC2)cc1 +470790,COc1ccc(C2(CNC(=O)CCC(=O)O)CCOCC2)cc1,320.15035,[M-H]-,45.0,val,COc1ccc(C2(CNC(=O)CCC(=O)O)CCOCC2)cc1 +470791,COc1ccc(C2(CNC(=O)CCC(=O)O)CCOCC2)cc1,320.15035,[M-H]-,20.0,val,COc1ccc(C2(CNC(=O)CCC(=O)O)CCOCC2)cc1 +470792,COc1ccc(C2(CNC(=O)CCC(=O)O)CCOCC2)cc1,320.15035,[M-H]-,60.0,val,COc1ccc(C2(CNC(=O)CCC(=O)O)CCOCC2)cc1 +470793,COc1ccc(C2(CNC(=O)CCC(=O)O)CCOCC2)cc1,322.1649,[M+H]+,20.0,val,COc1ccc(C2(CNC(=O)CCC(=O)O)CCOCC2)cc1 +470794,COc1ccc(C2(CNC(=O)CCC(=O)O)CCOCC2)cc1,322.1649,[M+H]+,20.0,val,COc1ccc(C2(CNC(=O)CCC(=O)O)CCOCC2)cc1 +470795,COc1ccc(C2(CNC(=O)CCC(=O)O)CCOCC2)cc1,322.1649,[M+H]+,60.0,val,COc1ccc(C2(CNC(=O)CCC(=O)O)CCOCC2)cc1 +470796,COc1ccc(C2(CNC(=O)CCC(=O)O)CCOCC2)cc1,322.1649,[M+H]+,30.0,val,COc1ccc(C2(CNC(=O)CCC(=O)O)CCOCC2)cc1 +470797,COc1ccc(C2(CNC(=O)CCC(=O)O)CCOCC2)cc1,322.1649,[M+H]+,20.0,val,COc1ccc(C2(CNC(=O)CCC(=O)O)CCOCC2)cc1 +470798,COc1c(Cl)cc(OC)c(NC(=O)N2CCCC(CNC(C)=O)C2)c1,368.13826,[M-H]-,20.0,val,COc1cc(NC(=O)N2CCCC(CNC(C)=O)C2)c(OC)cc1Cl +470799,COc1c(Cl)cc(OC)c(NC(=O)N2CCCC(CNC(C)=O)C2)c1,368.13826,[M-H]-,20.0,val,COc1cc(NC(=O)N2CCCC(CNC(C)=O)C2)c(OC)cc1Cl +470800,COc1c(Cl)cc(OC)c(NC(=O)N2CCCC(CNC(C)=O)C2)c1,368.13826,[M-H]-,60.0,val,COc1cc(NC(=O)N2CCCC(CNC(C)=O)C2)c(OC)cc1Cl +470801,COc1c(Cl)cc(OC)c(NC(=O)N2CCCC(CNC(C)=O)C2)c1,368.13826,[M-H]-,30.0,val,COc1cc(NC(=O)N2CCCC(CNC(C)=O)C2)c(OC)cc1Cl +470802,COc1c(Cl)cc(OC)c(NC(=O)N2CCCC(CNC(C)=O)C2)c1,368.13826,[M-H]-,20.0,val,COc1cc(NC(=O)N2CCCC(CNC(C)=O)C2)c(OC)cc1Cl +470803,COc1c(Cl)cc(OC)c(NC(=O)N2CCCC(CNC(C)=O)C2)c1,368.13826,[M-H]-,60.0,val,COc1cc(NC(=O)N2CCCC(CNC(C)=O)C2)c(OC)cc1Cl +470804,COc1c(Cl)cc(OC)c(NC(=O)N2CCCC(CNC(C)=O)C2)c1,368.13826,[M-H]-,30.0,val,COc1cc(NC(=O)N2CCCC(CNC(C)=O)C2)c(OC)cc1Cl +470805,COc1c(Cl)cc(OC)c(NC(=O)N2CCCC(CNC(C)=O)C2)c1,368.13826,[M-H]-,20.0,val,COc1cc(NC(=O)N2CCCC(CNC(C)=O)C2)c(OC)cc1Cl +470806,COc1c(Cl)cc(OC)c(NC(=O)N2CCCC(CNC(C)=O)C2)c1,404.11494,[M+Cl]-,20.0,val,COc1cc(NC(=O)N2CCCC(CNC(C)=O)C2)c(OC)cc1Cl +470807,COc1c(Cl)cc(OC)c(NC(=O)N2CCCC(CNC(C)=O)C2)c1,404.11494,[M+Cl]-,20.0,val,COc1cc(NC(=O)N2CCCC(CNC(C)=O)C2)c(OC)cc1Cl +470808,COc1c(Cl)cc(OC)c(NC(=O)N2CCCC(CNC(C)=O)C2)c1,404.11494,[M+Cl]-,60.0,val,COc1cc(NC(=O)N2CCCC(CNC(C)=O)C2)c(OC)cc1Cl +470809,COc1c(Cl)cc(OC)c(NC(=O)N2CCCC(CNC(C)=O)C2)c1,404.11494,[M+Cl]-,15.0,val,COc1cc(NC(=O)N2CCCC(CNC(C)=O)C2)c(OC)cc1Cl +470810,COc1c(Cl)cc(OC)c(NC(=O)N2CCCC(CNC(C)=O)C2)c1,404.11494,[M+Cl]-,20.0,val,COc1cc(NC(=O)N2CCCC(CNC(C)=O)C2)c(OC)cc1Cl +470811,COc1c(Cl)cc(OC)c(NC(=O)N2CCCC(CNC(C)=O)C2)c1,414.14374,[M+FA]-,20.0,val,COc1cc(NC(=O)N2CCCC(CNC(C)=O)C2)c(OC)cc1Cl +470812,COc1c(Cl)cc(OC)c(NC(=O)N2CCCC(CNC(C)=O)C2)c1,414.14374,[M+FA]-,20.0,val,COc1cc(NC(=O)N2CCCC(CNC(C)=O)C2)c(OC)cc1Cl +470813,COc1c(Cl)cc(OC)c(NC(=O)N2CCCC(CNC(C)=O)C2)c1,414.14374,[M+FA]-,60.0,val,COc1cc(NC(=O)N2CCCC(CNC(C)=O)C2)c(OC)cc1Cl +470814,COc1c(Cl)cc(OC)c(NC(=O)N2CCCC(CNC(C)=O)C2)c1,414.14374,[M+FA]-,15.0,val,COc1cc(NC(=O)N2CCCC(CNC(C)=O)C2)c(OC)cc1Cl +470815,COc1c(Cl)cc(OC)c(NC(=O)N2CCCC(CNC(C)=O)C2)c1,414.14374,[M+FA]-,20.0,val,COc1cc(NC(=O)N2CCCC(CNC(C)=O)C2)c(OC)cc1Cl +470816,COc1c(Cl)cc(OC)c(NC(=O)N2CCCC(CNC(C)=O)C2)c1,370.15281,[M+H]+,20.0,val,COc1cc(NC(=O)N2CCCC(CNC(C)=O)C2)c(OC)cc1Cl +470817,COc1c(Cl)cc(OC)c(NC(=O)N2CCCC(CNC(C)=O)C2)c1,370.15281,[M+H]+,20.0,val,COc1cc(NC(=O)N2CCCC(CNC(C)=O)C2)c(OC)cc1Cl +470818,COc1c(Cl)cc(OC)c(NC(=O)N2CCCC(CNC(C)=O)C2)c1,370.15281,[M+H]+,60.0,val,COc1cc(NC(=O)N2CCCC(CNC(C)=O)C2)c(OC)cc1Cl +470819,COc1c(Cl)cc(OC)c(NC(=O)N2CCCC(CNC(C)=O)C2)c1,370.15281,[M+H]+,30.0,val,COc1cc(NC(=O)N2CCCC(CNC(C)=O)C2)c(OC)cc1Cl +470820,COc1c(Cl)cc(OC)c(NC(=O)N2CCCC(CNC(C)=O)C2)c1,370.15281,[M+H]+,20.0,val,COc1cc(NC(=O)N2CCCC(CNC(C)=O)C2)c(OC)cc1Cl +470821,COc1c(Cl)cc(OC)c(NC(=O)N2CCCC(CNC(C)=O)C2)c1,370.15281,[M+H]+,60.0,val,COc1cc(NC(=O)N2CCCC(CNC(C)=O)C2)c(OC)cc1Cl +470822,COc1c(Cl)cc(OC)c(NC(=O)N2CCCC(CNC(C)=O)C2)c1,370.15281,[M+H]+,30.0,val,COc1cc(NC(=O)N2CCCC(CNC(C)=O)C2)c(OC)cc1Cl +470823,COc1c(Cl)cc(OC)c(NC(=O)N2CCCC(CNC(C)=O)C2)c1,370.15281,[M+H]+,20.0,val,COc1cc(NC(=O)N2CCCC(CNC(C)=O)C2)c(OC)cc1Cl +470824,O=C(CCOCCCc1ccc(Cl)cc1)N1CCCCC1,310.15683,[M+H]+,20.0,val,O=C(CCOCCCc1ccc(Cl)cc1)N1CCCCC1 +470825,O=C(CCOCCCc1ccc(Cl)cc1)N1CCCCC1,310.15683,[M+H]+,20.0,val,O=C(CCOCCCc1ccc(Cl)cc1)N1CCCCC1 +470826,O=C(CCOCCCc1ccc(Cl)cc1)N1CCCCC1,310.15683,[M+H]+,60.0,val,O=C(CCOCCCc1ccc(Cl)cc1)N1CCCCC1 +470827,O=C(CCOCCCc1ccc(Cl)cc1)N1CCCCC1,310.15683,[M+H]+,30.0,val,O=C(CCOCCCc1ccc(Cl)cc1)N1CCCCC1 +470828,O=C(CCOCCCc1ccc(Cl)cc1)N1CCCCC1,310.15683,[M+H]+,20.0,val,O=C(CCOCCCc1ccc(Cl)cc1)N1CCCCC1 +470829,O=C(CCOCCCc1ccc(Cl)cc1)N1CCCCC1,310.15683,[M+H]+,30.0,val,O=C(CCOCCCc1ccc(Cl)cc1)N1CCCCC1 +470830,O=C(CCOCCCc1ccc(Cl)cc1)N1CCCCC1,310.15683,[M+H]+,20.0,val,O=C(CCOCCCc1ccc(Cl)cc1)N1CCCCC1 +470831,O=C(CCOCCCc1ccc(Cl)cc1)N1CCCCC1,310.15683,[M+H]+,60.0,val,O=C(CCOCCCc1ccc(Cl)cc1)N1CCCCC1 +470832,Cc1cc(OCC(=O)NC2CCCCC2C)cc(C)c1Cl,310.15683,[M+H]+,20.0,val,Cc1cc(OCC(=O)NC2CCCCC2C)cc(C)c1Cl +470833,Cc1cc(OCC(=O)NC2CCCCC2C)cc(C)c1Cl,310.15683,[M+H]+,20.0,val,Cc1cc(OCC(=O)NC2CCCCC2C)cc(C)c1Cl +470834,Cc1cc(OCC(=O)NC2CCCCC2C)cc(C)c1Cl,310.15683,[M+H]+,60.0,val,Cc1cc(OCC(=O)NC2CCCCC2C)cc(C)c1Cl +470835,Cc1cc(OCC(=O)NC2CCCCC2C)cc(C)c1Cl,310.15683,[M+H]+,30.0,val,Cc1cc(OCC(=O)NC2CCCCC2C)cc(C)c1Cl +470836,Cc1cc(OCC(=O)NC2CCCCC2C)cc(C)c1Cl,310.15683,[M+H]+,20.0,val,Cc1cc(OCC(=O)NC2CCCCC2C)cc(C)c1Cl +470837,Cc1cc(OCC(=O)NC2CCCCC2C)cc(C)c1Cl,310.15683,[M+H]+,60.0,val,Cc1cc(OCC(=O)NC2CCCCC2C)cc(C)c1Cl +470838,Cc1cc(OCC(=O)NC2CCCCC2C)cc(C)c1Cl,310.15683,[M+H]+,30.0,val,Cc1cc(OCC(=O)NC2CCCCC2C)cc(C)c1Cl +470839,Cc1cc(OCC(=O)NC2CCCCC2C)cc(C)c1Cl,310.15683,[M+H]+,20.0,val,Cc1cc(OCC(=O)NC2CCCCC2C)cc(C)c1Cl +470840,CC(C)(C)S(=O)(=O)NC1CCC(C(=O)Nc2ncc(C(F)(F)F)cc2)CC1,406.14177,[M-H]-,20.0,val,CC(C)(C)S(=O)(=O)NC1CCC(C(=O)Nc2ccc(C(F)(F)F)cn2)CC1 +470841,CC(C)(C)S(=O)(=O)NC1CCC(C(=O)Nc2ncc(C(F)(F)F)cc2)CC1,406.14177,[M-H]-,20.0,val,CC(C)(C)S(=O)(=O)NC1CCC(C(=O)Nc2ccc(C(F)(F)F)cn2)CC1 +470842,CC(C)(C)S(=O)(=O)NC1CCC(C(=O)Nc2ncc(C(F)(F)F)cc2)CC1,406.14177,[M-H]-,60.0,val,CC(C)(C)S(=O)(=O)NC1CCC(C(=O)Nc2ccc(C(F)(F)F)cn2)CC1 +470843,CC(C)(C)S(=O)(=O)NC1CCC(C(=O)Nc2ncc(C(F)(F)F)cc2)CC1,406.14177,[M-H]-,30.0,val,CC(C)(C)S(=O)(=O)NC1CCC(C(=O)Nc2ccc(C(F)(F)F)cn2)CC1 +470844,CC(C)(C)S(=O)(=O)NC1CCC(C(=O)Nc2ncc(C(F)(F)F)cc2)CC1,406.14177,[M-H]-,20.0,val,CC(C)(C)S(=O)(=O)NC1CCC(C(=O)Nc2ccc(C(F)(F)F)cn2)CC1 +470845,CC(C)(C)S(=O)(=O)NC1CCC(C(=O)Nc2ncc(C(F)(F)F)cc2)CC1,406.14177,[M-H]-,60.0,val,CC(C)(C)S(=O)(=O)NC1CCC(C(=O)Nc2ccc(C(F)(F)F)cn2)CC1 +470846,CC(C)(C)S(=O)(=O)NC1CCC(C(=O)Nc2ncc(C(F)(F)F)cc2)CC1,406.14177,[M-H]-,30.0,val,CC(C)(C)S(=O)(=O)NC1CCC(C(=O)Nc2ccc(C(F)(F)F)cn2)CC1 +470847,CC(C)(C)S(=O)(=O)NC1CCC(C(=O)Nc2ncc(C(F)(F)F)cc2)CC1,406.14177,[M-H]-,20.0,val,CC(C)(C)S(=O)(=O)NC1CCC(C(=O)Nc2ccc(C(F)(F)F)cn2)CC1 +470848,CC(C)(C)S(=O)(=O)NC1CCC(C(=O)Nc2ncc(C(F)(F)F)cc2)CC1,442.11845,[M+Cl]-,20.0,val,CC(C)(C)S(=O)(=O)NC1CCC(C(=O)Nc2ccc(C(F)(F)F)cn2)CC1 +470849,CC(C)(C)S(=O)(=O)NC1CCC(C(=O)Nc2ncc(C(F)(F)F)cc2)CC1,442.11845,[M+Cl]-,20.0,val,CC(C)(C)S(=O)(=O)NC1CCC(C(=O)Nc2ccc(C(F)(F)F)cn2)CC1 +470850,CC(C)(C)S(=O)(=O)NC1CCC(C(=O)Nc2ncc(C(F)(F)F)cc2)CC1,442.11845,[M+Cl]-,60.0,val,CC(C)(C)S(=O)(=O)NC1CCC(C(=O)Nc2ccc(C(F)(F)F)cn2)CC1 +470851,CC(C)(C)S(=O)(=O)NC1CCC(C(=O)Nc2ncc(C(F)(F)F)cc2)CC1,442.11845,[M+Cl]-,15.0,val,CC(C)(C)S(=O)(=O)NC1CCC(C(=O)Nc2ccc(C(F)(F)F)cn2)CC1 +470852,CC(C)(C)S(=O)(=O)NC1CCC(C(=O)Nc2ncc(C(F)(F)F)cc2)CC1,442.11845,[M+Cl]-,20.0,val,CC(C)(C)S(=O)(=O)NC1CCC(C(=O)Nc2ccc(C(F)(F)F)cn2)CC1 +470853,CC(C)(C)S(=O)(=O)NC1CCC(C(=O)Nc2ncc(C(F)(F)F)cc2)CC1,452.14725,[M+FA]-,20.0,val,CC(C)(C)S(=O)(=O)NC1CCC(C(=O)Nc2ccc(C(F)(F)F)cn2)CC1 +470854,CC(C)(C)S(=O)(=O)NC1CCC(C(=O)Nc2ncc(C(F)(F)F)cc2)CC1,452.14725,[M+FA]-,20.0,val,CC(C)(C)S(=O)(=O)NC1CCC(C(=O)Nc2ccc(C(F)(F)F)cn2)CC1 +470855,CC(C)(C)S(=O)(=O)NC1CCC(C(=O)Nc2ncc(C(F)(F)F)cc2)CC1,452.14725,[M+FA]-,60.0,val,CC(C)(C)S(=O)(=O)NC1CCC(C(=O)Nc2ccc(C(F)(F)F)cn2)CC1 +470856,CC(C)(C)S(=O)(=O)NC1CCC(C(=O)Nc2ncc(C(F)(F)F)cc2)CC1,452.14725,[M+FA]-,15.0,val,CC(C)(C)S(=O)(=O)NC1CCC(C(=O)Nc2ccc(C(F)(F)F)cn2)CC1 +470857,CC(C)(C)S(=O)(=O)NC1CCC(C(=O)Nc2ncc(C(F)(F)F)cc2)CC1,452.14725,[M+FA]-,20.0,val,CC(C)(C)S(=O)(=O)NC1CCC(C(=O)Nc2ccc(C(F)(F)F)cn2)CC1 +470858,CC(C)(C)S(=O)(=O)NC1CCC(C(=O)Nc2ncc(C(F)(F)F)cc2)CC1,408.15632,[M+H]+,20.0,val,CC(C)(C)S(=O)(=O)NC1CCC(C(=O)Nc2ccc(C(F)(F)F)cn2)CC1 +470859,CC(C)(C)S(=O)(=O)NC1CCC(C(=O)Nc2ncc(C(F)(F)F)cc2)CC1,408.15632,[M+H]+,20.0,val,CC(C)(C)S(=O)(=O)NC1CCC(C(=O)Nc2ccc(C(F)(F)F)cn2)CC1 +470860,CC(C)(C)S(=O)(=O)NC1CCC(C(=O)Nc2ncc(C(F)(F)F)cc2)CC1,408.15632,[M+H]+,60.0,val,CC(C)(C)S(=O)(=O)NC1CCC(C(=O)Nc2ccc(C(F)(F)F)cn2)CC1 +470861,CC(C)(C)S(=O)(=O)NC1CCC(C(=O)Nc2ncc(C(F)(F)F)cc2)CC1,408.15632,[M+H]+,30.0,val,CC(C)(C)S(=O)(=O)NC1CCC(C(=O)Nc2ccc(C(F)(F)F)cn2)CC1 +470862,CC(C)(C)S(=O)(=O)NC1CCC(C(=O)Nc2ncc(C(F)(F)F)cc2)CC1,408.15632,[M+H]+,20.0,val,CC(C)(C)S(=O)(=O)NC1CCC(C(=O)Nc2ccc(C(F)(F)F)cn2)CC1 +470863,CC(=O)N1CCC(CN(C)C(=O)NCc2cc(C)c(F)cc2)C1,366.18346,[M+FA]-,20.0,val,CC(=O)N1CCC(CN(C)C(=O)NCc2ccc(F)c(C)c2)C1 +470864,CC(=O)N1CCC(CN(C)C(=O)NCc2cc(C)c(F)cc2)C1,366.18346,[M+FA]-,20.0,val,CC(=O)N1CCC(CN(C)C(=O)NCc2ccc(F)c(C)c2)C1 +470865,CC(=O)N1CCC(CN(C)C(=O)NCc2cc(C)c(F)cc2)C1,366.18346,[M+FA]-,60.0,val,CC(=O)N1CCC(CN(C)C(=O)NCc2ccc(F)c(C)c2)C1 +470866,CC(=O)N1CCC(CN(C)C(=O)NCc2cc(C)c(F)cc2)C1,366.18346,[M+FA]-,15.0,val,CC(=O)N1CCC(CN(C)C(=O)NCc2ccc(F)c(C)c2)C1 +470867,CC(=O)N1CCC(CN(C)C(=O)NCc2cc(C)c(F)cc2)C1,366.18346,[M+FA]-,20.0,val,CC(=O)N1CCC(CN(C)C(=O)NCc2ccc(F)c(C)c2)C1 +470868,O=C(COC1CCNCC1)N1CCN(c2ccc(F)cc2)CC1,322.19253,[M+H]+,20.0,val,O=C(COC1CCNCC1)N1CCN(c2ccc(F)cc2)CC1 +470869,O=C(COC1CCNCC1)N1CCN(c2ccc(F)cc2)CC1,322.19253,[M+H]+,20.0,val,O=C(COC1CCNCC1)N1CCN(c2ccc(F)cc2)CC1 +470870,O=C(COC1CCNCC1)N1CCN(c2ccc(F)cc2)CC1,322.19253,[M+H]+,60.0,val,O=C(COC1CCNCC1)N1CCN(c2ccc(F)cc2)CC1 +470871,O=C(COC1CCNCC1)N1CCN(c2ccc(F)cc2)CC1,322.19253,[M+H]+,30.0,val,O=C(COC1CCNCC1)N1CCN(c2ccc(F)cc2)CC1 +470872,O=C(COC1CCNCC1)N1CCN(c2ccc(F)cc2)CC1,322.19253,[M+H]+,20.0,val,O=C(COC1CCNCC1)N1CCN(c2ccc(F)cc2)CC1 +470873,O=C(COC1CCNCC1)N1CCN(c2ccc(F)cc2)CC1,322.19253,[M+H]+,60.0,val,O=C(COC1CCNCC1)N1CCN(c2ccc(F)cc2)CC1 +470874,O=C(COC1CCNCC1)N1CCN(c2ccc(F)cc2)CC1,322.19253,[M+H]+,30.0,val,O=C(COC1CCNCC1)N1CCN(c2ccc(F)cc2)CC1 +470875,O=C(COC1CCNCC1)N1CCN(c2ccc(F)cc2)CC1,322.19253,[M+H]+,20.0,val,O=C(COC1CCNCC1)N1CCN(c2ccc(F)cc2)CC1 +470876,CC(=O)N1CCC(CN(C)C(=O)NCc2cc(C)c(F)cc2)C1,322.19253,[M+H]+,20.0,val,CC(=O)N1CCC(CN(C)C(=O)NCc2ccc(F)c(C)c2)C1 +470877,CC(=O)N1CCC(CN(C)C(=O)NCc2cc(C)c(F)cc2)C1,322.19253,[M+H]+,20.0,val,CC(=O)N1CCC(CN(C)C(=O)NCc2ccc(F)c(C)c2)C1 +470878,CC(=O)N1CCC(CN(C)C(=O)NCc2cc(C)c(F)cc2)C1,322.19253,[M+H]+,30.0,val,CC(=O)N1CCC(CN(C)C(=O)NCc2ccc(F)c(C)c2)C1 +470879,CC(=O)N1CCC(CN(C)C(=O)NCc2cc(C)c(F)cc2)C1,322.19253,[M+H]+,60.0,val,CC(=O)N1CCC(CN(C)C(=O)NCc2ccc(F)c(C)c2)C1 +470880,CC(=O)N1CCC(CN(C)C(=O)NCc2cc(C)c(F)cc2)C1,322.19253,[M+H]+,15.0,val,CC(=O)N1CCC(CN(C)C(=O)NCc2ccc(F)c(C)c2)C1 +470881,CC(=O)N1CCC(CN(C)C(=O)NCc2cc(C)c(F)cc2)C1,322.19253,[M+H]+,20.0,val,CC(=O)N1CCC(CN(C)C(=O)NCc2ccc(F)c(C)c2)C1 +470882,CC(=O)N1CCC(CN(C)C(=O)NCc2cc(C)c(F)cc2)C1,322.19253,[M+H]+,60.0,val,CC(=O)N1CCC(CN(C)C(=O)NCc2ccc(F)c(C)c2)C1 +470883,CC(=O)N1CCC(CN(C)C(=O)NCc2cc(C)c(F)cc2)C1,322.19253,[M+H]+,20.0,val,CC(=O)N1CCC(CN(C)C(=O)NCc2ccc(F)c(C)c2)C1 +470884,O=C(NCc1ccc(F)cc1)NCC1(N2CCOCC2)CCC1,366.18346,[M+FA]-,20.0,val,O=C(NCc1ccc(F)cc1)NCC1(N2CCOCC2)CCC1 +470885,O=C(NCc1ccc(F)cc1)NCC1(N2CCOCC2)CCC1,366.18346,[M+FA]-,20.0,val,O=C(NCc1ccc(F)cc1)NCC1(N2CCOCC2)CCC1 +470886,O=C(NCc1ccc(F)cc1)NCC1(N2CCOCC2)CCC1,366.18346,[M+FA]-,60.0,val,O=C(NCc1ccc(F)cc1)NCC1(N2CCOCC2)CCC1 +470887,O=C(NCc1ccc(F)cc1)NCC1(N2CCOCC2)CCC1,366.18346,[M+FA]-,15.0,val,O=C(NCc1ccc(F)cc1)NCC1(N2CCOCC2)CCC1 +470888,O=C(NCc1ccc(F)cc1)NCC1(N2CCOCC2)CCC1,366.18346,[M+FA]-,20.0,val,O=C(NCc1ccc(F)cc1)NCC1(N2CCOCC2)CCC1 +470889,O=C(NCc1ccc(F)cc1)NCC1(N2CCOCC2)CCC1,366.18346,[M+FA]-,15.0,val,O=C(NCc1ccc(F)cc1)NCC1(N2CCOCC2)CCC1 +470890,O=C(NCc1ccc(F)cc1)NCC1(N2CCOCC2)CCC1,366.18346,[M+FA]-,20.0,val,O=C(NCc1ccc(F)cc1)NCC1(N2CCOCC2)CCC1 +470891,O=C(NCc1ccc(F)cc1)NCC1(N2CCOCC2)CCC1,366.18346,[M+FA]-,60.0,val,O=C(NCc1ccc(F)cc1)NCC1(N2CCOCC2)CCC1 +470892,O=C(NCc1ccc(F)cc1)NCC1(N2CCOCC2)CCC1,322.19253,[M+H]+,20.0,val,O=C(NCc1ccc(F)cc1)NCC1(N2CCOCC2)CCC1 +470893,O=C(NCc1ccc(F)cc1)NCC1(N2CCOCC2)CCC1,322.19253,[M+H]+,20.0,val,O=C(NCc1ccc(F)cc1)NCC1(N2CCOCC2)CCC1 +470894,O=C(NCc1ccc(F)cc1)NCC1(N2CCOCC2)CCC1,322.19253,[M+H]+,60.0,val,O=C(NCc1ccc(F)cc1)NCC1(N2CCOCC2)CCC1 +470895,O=C(NCc1ccc(F)cc1)NCC1(N2CCOCC2)CCC1,322.19253,[M+H]+,30.0,val,O=C(NCc1ccc(F)cc1)NCC1(N2CCOCC2)CCC1 +470896,O=C(NCc1ccc(F)cc1)NCC1(N2CCOCC2)CCC1,322.19253,[M+H]+,20.0,val,O=C(NCc1ccc(F)cc1)NCC1(N2CCOCC2)CCC1 +470897,O=C(NCc1ccc(F)cc1)NCC1(N2CCOCC2)CCC1,322.19253,[M+H]+,20.0,val,O=C(NCc1ccc(F)cc1)NCC1(N2CCOCC2)CCC1 +470898,O=C(NCc1ccc(F)cc1)NCC1(N2CCOCC2)CCC1,322.19253,[M+H]+,30.0,val,O=C(NCc1ccc(F)cc1)NCC1(N2CCOCC2)CCC1 +470899,O=C(NCc1ccc(F)cc1)NCC1(N2CCOCC2)CCC1,322.19253,[M+H]+,60.0,val,O=C(NCc1ccc(F)cc1)NCC1(N2CCOCC2)CCC1 +470900,COC(=O)C(c1ccc(F)cc1)N(C)CCC1CCOCC1,310.1813,[M+H]+,20.0,val,COC(=O)C(c1ccc(F)cc1)N(C)CCC1CCOCC1 +470901,COC(=O)C(c1ccc(F)cc1)N(C)CCC1CCOCC1,310.1813,[M+H]+,20.0,val,COC(=O)C(c1ccc(F)cc1)N(C)CCC1CCOCC1 +470902,COC(=O)C(c1ccc(F)cc1)N(C)CCC1CCOCC1,310.1813,[M+H]+,60.0,val,COC(=O)C(c1ccc(F)cc1)N(C)CCC1CCOCC1 +470903,COC(=O)C(c1ccc(F)cc1)N(C)CCC1CCOCC1,310.1813,[M+H]+,30.0,val,COC(=O)C(c1ccc(F)cc1)N(C)CCC1CCOCC1 +470904,COC(=O)C(c1ccc(F)cc1)N(C)CCC1CCOCC1,310.1813,[M+H]+,20.0,val,COC(=O)C(c1ccc(F)cc1)N(C)CCC1CCOCC1 +470905,COC(=O)C(c1ccc(F)cc1)N(C)CCC1CCOCC1,310.1813,[M+H]+,60.0,val,COC(=O)C(c1ccc(F)cc1)N(C)CCC1CCOCC1 +470906,COC(=O)C(c1ccc(F)cc1)N(C)CCC1CCOCC1,310.1813,[M+H]+,30.0,val,COC(=O)C(c1ccc(F)cc1)N(C)CCC1CCOCC1 +470907,COC(=O)C(c1ccc(F)cc1)N(C)CCC1CCOCC1,310.1813,[M+H]+,20.0,val,COC(=O)C(c1ccc(F)cc1)N(C)CCC1CCOCC1 +470908,O=C(C1CCCCO1)N1CCC(Cc2cnccc2)CC1,289.19105,[M+H]+,20.0,val,O=C(C1CCCCO1)N1CCC(Cc2cccnc2)CC1 +470909,O=C(C1CCCCO1)N1CCC(Cc2cnccc2)CC1,289.19105,[M+H]+,20.0,val,O=C(C1CCCCO1)N1CCC(Cc2cccnc2)CC1 +470910,O=C(C1CCCCO1)N1CCC(Cc2cnccc2)CC1,289.19105,[M+H]+,60.0,val,O=C(C1CCCCO1)N1CCC(Cc2cccnc2)CC1 +470911,O=C(C1CCCCO1)N1CCC(Cc2cnccc2)CC1,289.19105,[M+H]+,30.0,val,O=C(C1CCCCO1)N1CCC(Cc2cccnc2)CC1 +470912,O=C(C1CCCCO1)N1CCC(Cc2cnccc2)CC1,289.19105,[M+H]+,20.0,val,O=C(C1CCCCO1)N1CCC(Cc2cccnc2)CC1 +470913,O=C(C1CCCCO1)N1CCC(Cc2cnccc2)CC1,289.19105,[M+H]+,60.0,val,O=C(C1CCCCO1)N1CCC(Cc2cccnc2)CC1 +470914,O=C(C1CCCCO1)N1CCC(Cc2cnccc2)CC1,289.19105,[M+H]+,30.0,val,O=C(C1CCCCO1)N1CCC(Cc2cccnc2)CC1 +470915,O=C(C1CCCCO1)N1CCC(Cc2cnccc2)CC1,289.19105,[M+H]+,20.0,val,O=C(C1CCCCO1)N1CCC(Cc2cccnc2)CC1 +470916,COCC1(C(=O)Nc2cc3c(CCC3)nc2)CCCCC1,289.19105,[M+H]+,20.0,val,COCC1(C(=O)Nc2cnc3c(c2)CCC3)CCCCC1 +470917,COCC1(C(=O)Nc2cc3c(CCC3)nc2)CCCCC1,289.19105,[M+H]+,20.0,val,COCC1(C(=O)Nc2cnc3c(c2)CCC3)CCCCC1 +470918,COCC1(C(=O)Nc2cc3c(CCC3)nc2)CCCCC1,289.19105,[M+H]+,60.0,val,COCC1(C(=O)Nc2cnc3c(c2)CCC3)CCCCC1 +470919,COCC1(C(=O)Nc2cc3c(CCC3)nc2)CCCCC1,289.19105,[M+H]+,20.0,val,COCC1(C(=O)Nc2cnc3c(c2)CCC3)CCCCC1 +470920,COCC1(C(=O)Nc2cc3c(CCC3)nc2)CCCCC1,289.19105,[M+H]+,60.0,val,COCC1(C(=O)Nc2cnc3c(c2)CCC3)CCCCC1 +470921,COCC1(C(=O)Nc2cc3c(CCC3)nc2)CCCCC1,289.19105,[M+H]+,20.0,val,COCC1(C(=O)Nc2cnc3c(c2)CCC3)CCCCC1 +470922,Cc1cc(C)c(CCC(=O)NC2CCCCNC2=O)cc1,289.19105,[M+H]+,20.0,val,Cc1ccc(CCC(=O)NC2CCCCNC2=O)c(C)c1 +470923,Cc1cc(C)c(CCC(=O)NC2CCCCNC2=O)cc1,289.19105,[M+H]+,20.0,val,Cc1ccc(CCC(=O)NC2CCCCNC2=O)c(C)c1 +470924,Cc1cc(C)c(CCC(=O)NC2CCCCNC2=O)cc1,289.19105,[M+H]+,60.0,val,Cc1ccc(CCC(=O)NC2CCCCNC2=O)c(C)c1 +470925,Cc1cc(C)c(CCC(=O)NC2CCCCNC2=O)cc1,289.19105,[M+H]+,30.0,val,Cc1ccc(CCC(=O)NC2CCCCNC2=O)c(C)c1 +470926,Cc1cc(C)c(CCC(=O)NC2CCCCNC2=O)cc1,289.19105,[M+H]+,20.0,val,Cc1ccc(CCC(=O)NC2CCCCNC2=O)c(C)c1 +470927,CCCC1(CO)CCN(C(=O)c2c(C3CC3)nccc2)C1,289.19105,[M+H]+,20.0,val,CCCC1(CO)CCN(C(=O)c2cccnc2C2CC2)C1 +470928,CCCC1(CO)CCN(C(=O)c2c(C3CC3)nccc2)C1,289.19105,[M+H]+,20.0,val,CCCC1(CO)CCN(C(=O)c2cccnc2C2CC2)C1 +470929,CCCC1(CO)CCN(C(=O)c2c(C3CC3)nccc2)C1,289.19105,[M+H]+,60.0,val,CCCC1(CO)CCN(C(=O)c2cccnc2C2CC2)C1 +470930,CCCC1(CO)CCN(C(=O)c2c(C3CC3)nccc2)C1,289.19105,[M+H]+,20.0,val,CCCC1(CO)CCN(C(=O)c2cccnc2C2CC2)C1 +470931,CCCC1(CO)CCN(C(=O)c2c(C3CC3)nccc2)C1,289.19105,[M+H]+,45.0,val,CCCC1(CO)CCN(C(=O)c2cccnc2C2CC2)C1 +470932,CCCC1(CO)CCN(C(=O)c2c(C3CC3)nccc2)C1,289.19105,[M+H]+,60.0,val,CCCC1(CO)CCN(C(=O)c2cccnc2C2CC2)C1 +470933,CCCC1(CO)CCN(C(=O)c2c(C3CC3)nccc2)C1,289.19105,[M+H]+,20.0,val,CCCC1(CO)CCN(C(=O)c2cccnc2C2CC2)C1 +470934,CCCC1(CO)CCN(C(=O)c2c(C3CC3)nccc2)C1,289.19105,[M+H]+,45.0,val,CCCC1(CO)CCN(C(=O)c2cccnc2C2CC2)C1 +470935,COc1ccccc1C1CCCN1CC(=O)NCC1CC1,289.19105,[M+H]+,20.0,val,COc1ccccc1C1CCCN1CC(=O)NCC1CC1 +470936,COc1ccccc1C1CCCN1CC(=O)NCC1CC1,289.19105,[M+H]+,20.0,val,COc1ccccc1C1CCCN1CC(=O)NCC1CC1 +470937,COc1ccccc1C1CCCN1CC(=O)NCC1CC1,289.19105,[M+H]+,60.0,val,COc1ccccc1C1CCCN1CC(=O)NCC1CC1 +470938,COc1ccccc1C1CCCN1CC(=O)NCC1CC1,289.19105,[M+H]+,30.0,val,COc1ccccc1C1CCCN1CC(=O)NCC1CC1 +470939,COc1ccccc1C1CCCN1CC(=O)NCC1CC1,289.19105,[M+H]+,20.0,val,COc1ccccc1C1CCCN1CC(=O)NCC1CC1 +470940,COc1ccccc1C1CCCN1CC(=O)NCC1CC1,289.19105,[M+H]+,60.0,val,COc1ccccc1C1CCCN1CC(=O)NCC1CC1 +470941,COc1ccccc1C1CCCN1CC(=O)NCC1CC1,289.19105,[M+H]+,30.0,val,COc1ccccc1C1CCCN1CC(=O)NCC1CC1 +470942,COc1ccccc1C1CCCN1CC(=O)NCC1CC1,289.19105,[M+H]+,20.0,val,COc1ccccc1C1CCCN1CC(=O)NCC1CC1 +470943,CC1(C)COCCN1CC(=O)Nc1cc2c(cc1)CCC2,289.19105,[M+H]+,20.0,val,CC1(C)COCCN1CC(=O)Nc1ccc2c(c1)CCC2 +470944,CC1(C)COCCN1CC(=O)Nc1cc2c(cc1)CCC2,289.19105,[M+H]+,20.0,val,CC1(C)COCCN1CC(=O)Nc1ccc2c(c1)CCC2 +470945,CC1(C)COCCN1CC(=O)Nc1cc2c(cc1)CCC2,289.19105,[M+H]+,60.0,val,CC1(C)COCCN1CC(=O)Nc1ccc2c(c1)CCC2 +470946,CC1(C)COCCN1CC(=O)Nc1cc2c(cc1)CCC2,289.19105,[M+H]+,30.0,val,CC1(C)COCCN1CC(=O)Nc1ccc2c(c1)CCC2 +470947,CC1(C)COCCN1CC(=O)Nc1cc2c(cc1)CCC2,289.19105,[M+H]+,20.0,val,CC1(C)COCCN1CC(=O)Nc1ccc2c(c1)CCC2 +470948,CC1(C)COCCN1CC(=O)Nc1cc2c(cc1)CCC2,289.19105,[M+H]+,60.0,val,CC1(C)COCCN1CC(=O)Nc1ccc2c(c1)CCC2 +470949,CC1(C)COCCN1CC(=O)Nc1cc2c(cc1)CCC2,289.19105,[M+H]+,30.0,val,CC1(C)COCCN1CC(=O)Nc1ccc2c(c1)CCC2 +470950,CC1(C)COCCN1CC(=O)Nc1cc2c(cc1)CCC2,289.19105,[M+H]+,20.0,val,CC1(C)COCCN1CC(=O)Nc1ccc2c(c1)CCC2 +470951,NC(=O)c1ccc(OCCCN2CC3CCCC3C2)cc1,289.19105,[M+H]+,20.0,val,NC(=O)c1ccc(OCCCN2CC3CCCC3C2)cc1 +470952,NC(=O)c1ccc(OCCCN2CC3CCCC3C2)cc1,289.19105,[M+H]+,20.0,val,NC(=O)c1ccc(OCCCN2CC3CCCC3C2)cc1 +470953,NC(=O)c1ccc(OCCCN2CC3CCCC3C2)cc1,289.19105,[M+H]+,60.0,val,NC(=O)c1ccc(OCCCN2CC3CCCC3C2)cc1 +470954,NC(=O)c1ccc(OCCCN2CC3CCCC3C2)cc1,289.19105,[M+H]+,20.0,val,NC(=O)c1ccc(OCCCN2CC3CCCC3C2)cc1 +470955,NC(=O)c1ccc(OCCCN2CC3CCCC3C2)cc1,289.19105,[M+H]+,45.0,val,NC(=O)c1ccc(OCCCN2CC3CCCC3C2)cc1 +470956,NC(=O)c1ccc(OCCCN2CC3CCCC3C2)cc1,289.19105,[M+H]+,60.0,val,NC(=O)c1ccc(OCCCN2CC3CCCC3C2)cc1 +470957,NC(=O)c1ccc(OCCCN2CC3CCCC3C2)cc1,289.19105,[M+H]+,20.0,val,NC(=O)c1ccc(OCCCN2CC3CCCC3C2)cc1 +470958,NC(=O)c1ccc(OCCCN2CC3CCCC3C2)cc1,289.19105,[M+H]+,45.0,val,NC(=O)c1ccc(OCCCN2CC3CCCC3C2)cc1 +470959,CC(C)(C)OC(=O)[C@@]12CNC[C@@H]1CN(c1ccccc1)C2,289.19105,[M+H]+,20.0,val,CC(C)(C)OC(=O)[C@@]12CNC[C@@H]1CN(c1ccccc1)C2 +470960,CC(C)(C)OC(=O)[C@@]12CNC[C@@H]1CN(c1ccccc1)C2,289.19105,[M+H]+,20.0,val,CC(C)(C)OC(=O)[C@@]12CNC[C@@H]1CN(c1ccccc1)C2 +470961,CC(C)(C)OC(=O)[C@@]12CNC[C@@H]1CN(c1ccccc1)C2,289.19105,[M+H]+,15.0,val,CC(C)(C)OC(=O)[C@@]12CNC[C@@H]1CN(c1ccccc1)C2 +470962,CC(C)(C)OC(=O)[C@@]12CNC[C@@H]1CN(c1ccccc1)C2,289.19105,[M+H]+,60.0,val,CC(C)(C)OC(=O)[C@@]12CNC[C@@H]1CN(c1ccccc1)C2 +470963,CC(C)(C)OC(=O)[C@@]12CNC[C@@H]1CN(c1ccccc1)C2,289.19105,[M+H]+,30.0,val,CC(C)(C)OC(=O)[C@@]12CNC[C@@H]1CN(c1ccccc1)C2 +470964,CC(C)(C)OC(=O)[C@@]12CNC[C@@H]1CN(c1ccccc1)C2,289.19105,[M+H]+,20.0,val,CC(C)(C)OC(=O)[C@@]12CNC[C@@H]1CN(c1ccccc1)C2 +470965,CC(C)(C)OC(=O)[C@@]12CNC[C@@H]1CN(c1ccccc1)C2,289.19105,[M+H]+,60.0,val,CC(C)(C)OC(=O)[C@@]12CNC[C@@H]1CN(c1ccccc1)C2 +470966,CC(C)(C)OC(=O)[C@@]12CNC[C@@H]1CN(c1ccccc1)C2,289.19105,[M+H]+,20.0,val,CC(C)(C)OC(=O)[C@@]12CNC[C@@H]1CN(c1ccccc1)C2 +470967,COCc1cn(-c2ccc(CNC(=O)CC(C)(C)C)cc2)nn1,361.18813,[M+FA]-,20.0,val,COCc1cn(-c2ccc(CNC(=O)CC(C)(C)C)cc2)nn1 +470968,COCc1cn(-c2ccc(CNC(=O)CC(C)(C)C)cc2)nn1,361.18813,[M+FA]-,20.0,val,COCc1cn(-c2ccc(CNC(=O)CC(C)(C)C)cc2)nn1 +470969,COCc1cn(-c2ccc(CNC(=O)CC(C)(C)C)cc2)nn1,361.18813,[M+FA]-,60.0,val,COCc1cn(-c2ccc(CNC(=O)CC(C)(C)C)cc2)nn1 +470970,COCc1cn(-c2ccc(CNC(=O)CC(C)(C)C)cc2)nn1,361.18813,[M+FA]-,15.0,val,COCc1cn(-c2ccc(CNC(=O)CC(C)(C)C)cc2)nn1 +470971,COCc1cn(-c2ccc(CNC(=O)CC(C)(C)C)cc2)nn1,361.18813,[M+FA]-,20.0,val,COCc1cn(-c2ccc(CNC(=O)CC(C)(C)C)cc2)nn1 +470972,COc1c(C)c(CN(C)C(=O)c2c(C)n(C)nc2C)ncc1C,317.1972,[M+H]+,20.0,val,COc1c(C)cnc(CN(C)C(=O)c2c(C)nn(C)c2C)c1C +470973,COc1c(C)c(CN(C)C(=O)c2c(C)n(C)nc2C)ncc1C,317.1972,[M+H]+,20.0,val,COc1c(C)cnc(CN(C)C(=O)c2c(C)nn(C)c2C)c1C +470974,COc1c(C)c(CN(C)C(=O)c2c(C)n(C)nc2C)ncc1C,317.1972,[M+H]+,60.0,val,COc1c(C)cnc(CN(C)C(=O)c2c(C)nn(C)c2C)c1C +470975,COc1c(C)c(CN(C)C(=O)c2c(C)n(C)nc2C)ncc1C,317.1972,[M+H]+,30.0,val,COc1c(C)cnc(CN(C)C(=O)c2c(C)nn(C)c2C)c1C +470976,COc1c(C)c(CN(C)C(=O)c2c(C)n(C)nc2C)ncc1C,317.1972,[M+H]+,20.0,val,COc1c(C)cnc(CN(C)C(=O)c2c(C)nn(C)c2C)c1C +470977,COc1c(C)c(CN(C)C(=O)c2c(C)n(C)nc2C)ncc1C,317.1972,[M+H]+,60.0,val,COc1c(C)cnc(CN(C)C(=O)c2c(C)nn(C)c2C)c1C +470978,COc1c(C)c(CN(C)C(=O)c2c(C)n(C)nc2C)ncc1C,317.1972,[M+H]+,30.0,val,COc1c(C)cnc(CN(C)C(=O)c2c(C)nn(C)c2C)c1C +470979,COc1c(C)c(CN(C)C(=O)c2c(C)n(C)nc2C)ncc1C,317.1972,[M+H]+,20.0,val,COc1c(C)cnc(CN(C)C(=O)c2c(C)nn(C)c2C)c1C +470980,Cc1nc(C2CCN(C(=O)C3(C)CCC(=O)NC3)CC2)ncc1,317.1972,[M+H]+,20.0,val,Cc1ccnc(C2CCN(C(=O)C3(C)CCC(=O)NC3)CC2)n1 +470981,Cc1nc(C2CCN(C(=O)C3(C)CCC(=O)NC3)CC2)ncc1,317.1972,[M+H]+,20.0,val,Cc1ccnc(C2CCN(C(=O)C3(C)CCC(=O)NC3)CC2)n1 +470982,Cc1nc(C2CCN(C(=O)C3(C)CCC(=O)NC3)CC2)ncc1,317.1972,[M+H]+,30.0,val,Cc1ccnc(C2CCN(C(=O)C3(C)CCC(=O)NC3)CC2)n1 +470983,Cc1nc(C2CCN(C(=O)C3(C)CCC(=O)NC3)CC2)ncc1,317.1972,[M+H]+,60.0,val,Cc1ccnc(C2CCN(C(=O)C3(C)CCC(=O)NC3)CC2)n1 +470984,Cc1nc(C2CCN(C(=O)C3(C)CCC(=O)NC3)CC2)ncc1,317.1972,[M+H]+,20.0,val,Cc1ccnc(C2CCN(C(=O)C3(C)CCC(=O)NC3)CC2)n1 +470985,Cc1nc(C2CCN(C(=O)C3(C)CCC(=O)NC3)CC2)ncc1,317.1972,[M+H]+,45.0,val,Cc1ccnc(C2CCN(C(=O)C3(C)CCC(=O)NC3)CC2)n1 +470986,Cc1nc(C2CCN(C(=O)C3(C)CCC(=O)NC3)CC2)ncc1,317.1972,[M+H]+,60.0,val,Cc1ccnc(C2CCN(C(=O)C3(C)CCC(=O)NC3)CC2)n1 +470987,Cc1nc(C2CCN(C(=O)C3(C)CCC(=O)NC3)CC2)ncc1,317.1972,[M+H]+,20.0,val,Cc1ccnc(C2CCN(C(=O)C3(C)CCC(=O)NC3)CC2)n1 +470988,Cc1nc(C(=O)N2CCN(C(=O)CN3CCCC3)CC2)ccc1,317.1972,[M+H]+,20.0,val,Cc1cccc(C(=O)N2CCN(C(=O)CN3CCCC3)CC2)n1 +470989,Cc1nc(C(=O)N2CCN(C(=O)CN3CCCC3)CC2)ccc1,317.1972,[M+H]+,20.0,val,Cc1cccc(C(=O)N2CCN(C(=O)CN3CCCC3)CC2)n1 +470990,Cc1nc(C(=O)N2CCN(C(=O)CN3CCCC3)CC2)ccc1,317.1972,[M+H]+,30.0,val,Cc1cccc(C(=O)N2CCN(C(=O)CN3CCCC3)CC2)n1 +470991,Cc1nc(C(=O)N2CCN(C(=O)CN3CCCC3)CC2)ccc1,317.1972,[M+H]+,60.0,val,Cc1cccc(C(=O)N2CCN(C(=O)CN3CCCC3)CC2)n1 +470992,Cc1nc(C(=O)N2CCN(C(=O)CN3CCCC3)CC2)ccc1,317.1972,[M+H]+,15.0,val,Cc1cccc(C(=O)N2CCN(C(=O)CN3CCCC3)CC2)n1 +470993,Cc1nc(C(=O)N2CCN(C(=O)CN3CCCC3)CC2)ccc1,317.1972,[M+H]+,20.0,val,Cc1cccc(C(=O)N2CCN(C(=O)CN3CCCC3)CC2)n1 +470994,Cc1nc(C(=O)N2CCN(C(=O)CN3CCCC3)CC2)ccc1,317.1972,[M+H]+,60.0,val,Cc1cccc(C(=O)N2CCN(C(=O)CN3CCCC3)CC2)n1 +470995,Cc1nc(C(=O)N2CCN(C(=O)CN3CCCC3)CC2)ccc1,317.1972,[M+H]+,20.0,val,Cc1cccc(C(=O)N2CCN(C(=O)CN3CCCC3)CC2)n1 +470996,COCc1cn(-c2ccc(CNC(=O)CC(C)(C)C)cc2)nn1,317.1972,[M+H]+,20.0,val,COCc1cn(-c2ccc(CNC(=O)CC(C)(C)C)cc2)nn1 +470997,COCc1cn(-c2ccc(CNC(=O)CC(C)(C)C)cc2)nn1,317.1972,[M+H]+,20.0,val,COCc1cn(-c2ccc(CNC(=O)CC(C)(C)C)cc2)nn1 +470998,COCc1cn(-c2ccc(CNC(=O)CC(C)(C)C)cc2)nn1,317.1972,[M+H]+,30.0,val,COCc1cn(-c2ccc(CNC(=O)CC(C)(C)C)cc2)nn1 +470999,COCc1cn(-c2ccc(CNC(=O)CC(C)(C)C)cc2)nn1,317.1972,[M+H]+,60.0,val,COCc1cn(-c2ccc(CNC(=O)CC(C)(C)C)cc2)nn1 +471000,COCc1cn(-c2ccc(CNC(=O)CC(C)(C)C)cc2)nn1,317.1972,[M+H]+,15.0,val,COCc1cn(-c2ccc(CNC(=O)CC(C)(C)C)cc2)nn1 +471001,COCc1cn(-c2ccc(CNC(=O)CC(C)(C)C)cc2)nn1,317.1972,[M+H]+,20.0,val,COCc1cn(-c2ccc(CNC(=O)CC(C)(C)C)cc2)nn1 +471002,COCc1cn(-c2ccc(CNC(=O)CC(C)(C)C)cc2)nn1,317.1972,[M+H]+,60.0,val,COCc1cn(-c2ccc(CNC(=O)CC(C)(C)C)cc2)nn1 +471003,COCc1cn(-c2ccc(CNC(=O)CC(C)(C)C)cc2)nn1,317.1972,[M+H]+,20.0,val,COCc1cn(-c2ccc(CNC(=O)CC(C)(C)C)cc2)nn1 +471004,CN(C)c1cc(C(=O)N2CCC(N3CCCC3=O)CC2)ncc1,317.1972,[M+H]+,20.0,val,CN(C)c1ccnc(C(=O)N2CCC(N3CCCC3=O)CC2)c1 +471005,CN(C)c1cc(C(=O)N2CCC(N3CCCC3=O)CC2)ncc1,317.1972,[M+H]+,20.0,val,CN(C)c1ccnc(C(=O)N2CCC(N3CCCC3=O)CC2)c1 +471006,CN(C)c1cc(C(=O)N2CCC(N3CCCC3=O)CC2)ncc1,317.1972,[M+H]+,60.0,val,CN(C)c1ccnc(C(=O)N2CCC(N3CCCC3=O)CC2)c1 +471007,CN(C)c1cc(C(=O)N2CCC(N3CCCC3=O)CC2)ncc1,317.1972,[M+H]+,20.0,val,CN(C)c1ccnc(C(=O)N2CCC(N3CCCC3=O)CC2)c1 +471008,CN(C)c1cc(C(=O)N2CCC(N3CCCC3=O)CC2)ncc1,317.1972,[M+H]+,45.0,val,CN(C)c1ccnc(C(=O)N2CCC(N3CCCC3=O)CC2)c1 +471009,CN(C)c1cc(C(=O)N2CCC(N3CCCC3=O)CC2)ncc1,317.1972,[M+H]+,60.0,val,CN(C)c1ccnc(C(=O)N2CCC(N3CCCC3=O)CC2)c1 +471010,CN(C)c1cc(C(=O)N2CCC(N3CCCC3=O)CC2)ncc1,317.1972,[M+H]+,20.0,val,CN(C)c1ccnc(C(=O)N2CCC(N3CCCC3=O)CC2)c1 +471011,CN(C)c1cc(C(=O)N2CCC(N3CCCC3=O)CC2)ncc1,317.1972,[M+H]+,45.0,val,CN(C)c1ccnc(C(=O)N2CCC(N3CCCC3=O)CC2)c1 +471012,Cc1nc2ccccc2n1CC(=O)NCCCN1CCOCC1,315.18265,[M-H]-,30.0,val,Cc1nc2ccccc2n1CC(=O)NCCCN1CCOCC1 +471013,Cc1nc2ccccc2n1CC(=O)NCCCN1CCOCC1,315.18265,[M-H]-,30.0,val,Cc1nc2ccccc2n1CC(=O)NCCCN1CCOCC1 +471014,Cc1nc2ccccc2n1CC(=O)NCCCN1CCOCC1,315.18265,[M-H]-,20.0,val,Cc1nc2ccccc2n1CC(=O)NCCCN1CCOCC1 +471015,Cc1nc2ccccc2n1CC(=O)NCCCN1CCOCC1,361.18813,[M+FA]-,20.0,val,Cc1nc2ccccc2n1CC(=O)NCCCN1CCOCC1 +471016,Cc1nc2ccccc2n1CC(=O)NCCCN1CCOCC1,361.18813,[M+FA]-,20.0,val,Cc1nc2ccccc2n1CC(=O)NCCCN1CCOCC1 +471017,Cc1nc2ccccc2n1CC(=O)NCCCN1CCOCC1,361.18813,[M+FA]-,60.0,val,Cc1nc2ccccc2n1CC(=O)NCCCN1CCOCC1 +471018,Cc1nc2ccccc2n1CC(=O)NCCCN1CCOCC1,361.18813,[M+FA]-,15.0,val,Cc1nc2ccccc2n1CC(=O)NCCCN1CCOCC1 +471019,Cc1nc2ccccc2n1CC(=O)NCCCN1CCOCC1,361.18813,[M+FA]-,20.0,val,Cc1nc2ccccc2n1CC(=O)NCCCN1CCOCC1 +471020,CN(CC(=O)N1CCOCC1)c1nc(C2CC2)nc2c1CCC2,317.1972,[M+H]+,20.0,val,CN(CC(=O)N1CCOCC1)c1nc(C2CC2)nc2c1CCC2 +471021,CN(CC(=O)N1CCOCC1)c1nc(C2CC2)nc2c1CCC2,317.1972,[M+H]+,20.0,val,CN(CC(=O)N1CCOCC1)c1nc(C2CC2)nc2c1CCC2 +471022,CN(CC(=O)N1CCOCC1)c1nc(C2CC2)nc2c1CCC2,317.1972,[M+H]+,60.0,val,CN(CC(=O)N1CCOCC1)c1nc(C2CC2)nc2c1CCC2 +471023,CN(CC(=O)N1CCOCC1)c1nc(C2CC2)nc2c1CCC2,317.1972,[M+H]+,20.0,val,CN(CC(=O)N1CCOCC1)c1nc(C2CC2)nc2c1CCC2 +471024,CN(CC(=O)N1CCOCC1)c1nc(C2CC2)nc2c1CCC2,317.1972,[M+H]+,60.0,val,CN(CC(=O)N1CCOCC1)c1nc(C2CC2)nc2c1CCC2 +471025,Cn1cc(NC(=O)NCCCN2CCOCC2)c2ccccc21,317.1972,[M+H]+,20.0,val,Cn1cc(NC(=O)NCCCN2CCOCC2)c2ccccc21 +471026,Cn1cc(NC(=O)NCCCN2CCOCC2)c2ccccc21,317.1972,[M+H]+,20.0,val,Cn1cc(NC(=O)NCCCN2CCOCC2)c2ccccc21 +471027,Cn1cc(NC(=O)NCCCN2CCOCC2)c2ccccc21,317.1972,[M+H]+,60.0,val,Cn1cc(NC(=O)NCCCN2CCOCC2)c2ccccc21 +471028,Cn1cc(NC(=O)NCCCN2CCOCC2)c2ccccc21,317.1972,[M+H]+,30.0,val,Cn1cc(NC(=O)NCCCN2CCOCC2)c2ccccc21 +471029,Cn1cc(NC(=O)NCCCN2CCOCC2)c2ccccc21,317.1972,[M+H]+,20.0,val,Cn1cc(NC(=O)NCCCN2CCOCC2)c2ccccc21 +471030,Cc1ccc(-n2cc(C(=O)NCCCOC(C)C)nn2)cc1C,317.1972,[M+H]+,30.0,val,Cc1ccc(-n2cc(C(=O)NCCCOC(C)C)nn2)cc1C +471031,Cc1ccc(-n2cc(C(=O)NCCCOC(C)C)nn2)cc1C,317.1972,[M+H]+,30.0,val,Cc1ccc(-n2cc(C(=O)NCCCOC(C)C)nn2)cc1C +471032,Cc1ccc(-n2cc(C(=O)NCCCOC(C)C)nn2)cc1C,317.1972,[M+H]+,60.0,val,Cc1ccc(-n2cc(C(=O)NCCCOC(C)C)nn2)cc1C +471033,Cc1ccc(-n2cc(C(=O)NCCCOC(C)C)nn2)cc1C,317.1972,[M+H]+,20.0,val,Cc1ccc(-n2cc(C(=O)NCCCOC(C)C)nn2)cc1C +471034,Cc1ccc(-n2cc(C(=O)NCCCOC(C)C)nn2)cc1C,317.1972,[M+H]+,30.0,val,Cc1ccc(-n2cc(C(=O)NCCCOC(C)C)nn2)cc1C +471035,CN(c1cc(C#N)ccn1)C1CCN(C(=O)OC(C)(C)C)CC1,317.1972,[M+H]+,20.0,val,CN(c1cc(C#N)ccn1)C1CCN(C(=O)OC(C)(C)C)CC1 +471036,CN(c1cc(C#N)ccn1)C1CCN(C(=O)OC(C)(C)C)CC1,317.1972,[M+H]+,20.0,val,CN(c1cc(C#N)ccn1)C1CCN(C(=O)OC(C)(C)C)CC1 +471037,CN(c1cc(C#N)ccn1)C1CCN(C(=O)OC(C)(C)C)CC1,317.1972,[M+H]+,60.0,val,CN(c1cc(C#N)ccn1)C1CCN(C(=O)OC(C)(C)C)CC1 +471038,CN(c1cc(C#N)ccn1)C1CCN(C(=O)OC(C)(C)C)CC1,317.1972,[M+H]+,15.0,val,CN(c1cc(C#N)ccn1)C1CCN(C(=O)OC(C)(C)C)CC1 +471039,CN(c1cc(C#N)ccn1)C1CCN(C(=O)OC(C)(C)C)CC1,317.1972,[M+H]+,20.0,val,CN(c1cc(C#N)ccn1)C1CCN(C(=O)OC(C)(C)C)CC1 +471040,Cc1ccc(N2CC3CN(C(=O)C4CCOCC4)CC3C2)nn1,317.1972,[M+H]+,45.0,val,Cc1ccc(N2CC3CN(C(=O)C4CCOCC4)CC3C2)nn1 +471041,Cc1ccc(N2CC3CN(C(=O)C4CCOCC4)CC3C2)nn1,317.1972,[M+H]+,45.0,val,Cc1ccc(N2CC3CN(C(=O)C4CCOCC4)CC3C2)nn1 +471042,Cc1ccc(N2CC3CN(C(=O)C4CCOCC4)CC3C2)nn1,317.1972,[M+H]+,45.0,val,Cc1ccc(N2CC3CN(C(=O)C4CCOCC4)CC3C2)nn1 +471043,Cc1ccc(N2CC3CN(C(=O)C4CCOCC4)CC3C2)nn1,317.1972,[M+H]+,20.0,val,Cc1ccc(N2CC3CN(C(=O)C4CCOCC4)CC3C2)nn1 +471044,Cc1ccc(N2CC3CN(C(=O)C4CCOCC4)CC3C2)nn1,317.1972,[M+H]+,60.0,val,Cc1ccc(N2CC3CN(C(=O)C4CCOCC4)CC3C2)nn1 +471045,Cc1ccc(N2CC3CN(C(=O)C4CCOCC4)CC3C2)nn1,317.1972,[M+H]+,20.0,val,Cc1ccc(N2CC3CN(C(=O)C4CCOCC4)CC3C2)nn1 +471046,Cc1ccc(N2CC3CN(C(=O)C4CCOCC4)CC3C2)nn1,317.1972,[M+H]+,60.0,val,Cc1ccc(N2CC3CN(C(=O)C4CCOCC4)CC3C2)nn1 +471047,Cc1ccc(N2CC3CN(C(=O)C4CCOCC4)CC3C2)nn1,317.1972,[M+H]+,45.0,val,Cc1ccc(N2CC3CN(C(=O)C4CCOCC4)CC3C2)nn1 +471048,COc1ccccc1N1CCN(Cc2nc(C(C)C)no2)CC1,317.1972,[M+H]+,20.0,val,COc1ccccc1N1CCN(Cc2nc(C(C)C)no2)CC1 +471049,COc1ccccc1N1CCN(Cc2nc(C(C)C)no2)CC1,317.1972,[M+H]+,20.0,val,COc1ccccc1N1CCN(Cc2nc(C(C)C)no2)CC1 +471050,COc1ccccc1N1CCN(Cc2nc(C(C)C)no2)CC1,317.1972,[M+H]+,60.0,val,COc1ccccc1N1CCN(Cc2nc(C(C)C)no2)CC1 +471051,COc1ccccc1N1CCN(Cc2nc(C(C)C)no2)CC1,317.1972,[M+H]+,30.0,val,COc1ccccc1N1CCN(Cc2nc(C(C)C)no2)CC1 +471052,COc1ccccc1N1CCN(Cc2nc(C(C)C)no2)CC1,317.1972,[M+H]+,20.0,val,COc1ccccc1N1CCN(Cc2nc(C(C)C)no2)CC1 +471053,COc1ccccc1N1CCN(Cc2nc(C(C)C)no2)CC1,317.1972,[M+H]+,30.0,val,COc1ccccc1N1CCN(Cc2nc(C(C)C)no2)CC1 +471054,COc1ccccc1N1CCN(Cc2nc(C(C)C)no2)CC1,317.1972,[M+H]+,60.0,val,COc1ccccc1N1CCN(Cc2nc(C(C)C)no2)CC1 +471055,COc1ccccc1N1CCN(Cc2nc(C(C)C)no2)CC1,317.1972,[M+H]+,20.0,val,COc1ccccc1N1CCN(Cc2nc(C(C)C)no2)CC1 +471056,Cc1nc2ccccc2n1CC(=O)NCCCN1CCOCC1,317.1972,[M+H]+,15.0,val,Cc1nc2ccccc2n1CC(=O)NCCCN1CCOCC1 +471057,Cc1nc2ccccc2n1CC(=O)NCCCN1CCOCC1,317.1972,[M+H]+,15.0,val,Cc1nc2ccccc2n1CC(=O)NCCCN1CCOCC1 +471058,Cc1nc2ccccc2n1CC(=O)NCCCN1CCOCC1,317.1972,[M+H]+,20.0,val,Cc1nc2ccccc2n1CC(=O)NCCCN1CCOCC1 +471059,Cc1nc2ccccc2n1CC(=O)NCCCN1CCOCC1,317.1972,[M+H]+,60.0,val,Cc1nc2ccccc2n1CC(=O)NCCCN1CCOCC1 +471060,Cc1nc2ccccc2n1CC(=O)NCCCN1CCOCC1,317.1972,[M+H]+,15.0,val,Cc1nc2ccccc2n1CC(=O)NCCCN1CCOCC1 +471061,Cc1nc2ccccc2n1CC(=O)NCCCN1CCOCC1,317.1972,[M+H]+,45.0,val,Cc1nc2ccccc2n1CC(=O)NCCCN1CCOCC1 +471062,Cc1nc2ccccc2n1CC(=O)NCCCN1CCOCC1,317.1972,[M+H]+,60.0,val,Cc1nc2ccccc2n1CC(=O)NCCCN1CCOCC1 +471063,Cc1nc2ccccc2n1CC(=O)NCCCN1CCOCC1,317.1972,[M+H]+,20.0,val,Cc1nc2ccccc2n1CC(=O)NCCCN1CCOCC1 +471064,C[N+]1(C)[C@@H]2CC[C@H]1CC(OC(=O)C(O)c1ccccc1)C2,290.17507,[M]+,20.0,val,C[N+]1(C)[C@@H]2CC[C@H]1CC(OC(=O)C(O)c1ccccc1)C2 +471065,C[N+]1(C)[C@@H]2CC[C@H]1CC(OC(=O)C(O)c1ccccc1)C2,290.17507,[M]+,20.0,val,C[N+]1(C)[C@@H]2CC[C@H]1CC(OC(=O)C(O)c1ccccc1)C2 +471066,C[N+]1(C)[C@@H]2CC[C@H]1CC(OC(=O)C(O)c1ccccc1)C2,290.17507,[M]+,60.0,val,C[N+]1(C)[C@@H]2CC[C@H]1CC(OC(=O)C(O)c1ccccc1)C2 +471067,C[N+]1(C)[C@@H]2CC[C@H]1CC(OC(=O)C(O)c1ccccc1)C2,290.17507,[M]+,20.0,val,C[N+]1(C)[C@@H]2CC[C@H]1CC(OC(=O)C(O)c1ccccc1)C2 +471068,C[N+]1(C)[C@@H]2CC[C@H]1CC(OC(=O)C(O)c1ccccc1)C2,290.17507,[M]+,45.0,val,C[N+]1(C)[C@@H]2CC[C@H]1CC(OC(=O)C(O)c1ccccc1)C2 +471069,C[N+]1(C)[C@@H]2CC[C@H]1CC(OC(=O)C(O)c1ccccc1)C2,290.17507,[M]+,60.0,val,C[N+]1(C)[C@@H]2CC[C@H]1CC(OC(=O)C(O)c1ccccc1)C2 +471070,C[N+]1(C)[C@@H]2CC[C@H]1CC(OC(=O)C(O)c1ccccc1)C2,290.17507,[M]+,20.0,val,C[N+]1(C)[C@@H]2CC[C@H]1CC(OC(=O)C(O)c1ccccc1)C2 +471071,C[N+]1(C)[C@@H]2CC[C@H]1CC(OC(=O)C(O)c1ccccc1)C2,290.17507,[M]+,45.0,val,C[N+]1(C)[C@@H]2CC[C@H]1CC(OC(=O)C(O)c1ccccc1)C2 +471072,C[N+]1(C)[C@@H]2CC[C@H]1CC(OC(=O)C(O)c1ccccc1)C2,290.17507,[M]+,20.0,val,C[N+]1(C)[C@@H]2CC[C@H]1CC(OC(=O)C(O)c1ccccc1)C2 +471073,C[N+]1(C)[C@@H]2CC[C@H]1CC(OC(=O)C(O)c1ccccc1)C2,290.17507,[M]+,20.0,val,C[N+]1(C)[C@@H]2CC[C@H]1CC(OC(=O)C(O)c1ccccc1)C2 +471074,C[N+]1(C)[C@@H]2CC[C@H]1CC(OC(=O)C(O)c1ccccc1)C2,290.17507,[M]+,60.0,val,C[N+]1(C)[C@@H]2CC[C@H]1CC(OC(=O)C(O)c1ccccc1)C2 +471075,C[N+]1(C)[C@@H]2CC[C@H]1CC(OC(=O)C(O)c1ccccc1)C2,290.17507,[M]+,20.0,val,C[N+]1(C)[C@@H]2CC[C@H]1CC(OC(=O)C(O)c1ccccc1)C2 +471076,C[N+]1(C)[C@@H]2CC[C@H]1CC(OC(=O)C(O)c1ccccc1)C2,290.17507,[M]+,45.0,val,C[N+]1(C)[C@@H]2CC[C@H]1CC(OC(=O)C(O)c1ccccc1)C2 +471077,C[N+]1(C)[C@@H]2CC[C@H]1CC(OC(=O)C(O)c1ccccc1)C2,290.17507,[M]+,60.0,val,C[N+]1(C)[C@@H]2CC[C@H]1CC(OC(=O)C(O)c1ccccc1)C2 +471078,C[N+]1(C)[C@@H]2CC[C@H]1CC(OC(=O)C(O)c1ccccc1)C2,290.17507,[M]+,20.0,val,C[N+]1(C)[C@@H]2CC[C@H]1CC(OC(=O)C(O)c1ccccc1)C2 +471079,C[N+]1(C)[C@@H]2CC[C@H]1CC(OC(=O)C(O)c1ccccc1)C2,290.17507,[M]+,45.0,val,C[N+]1(C)[C@@H]2CC[C@H]1CC(OC(=O)C(O)c1ccccc1)C2 +471080,CCc1ncnc(N(C)CC2CCN(Cc3noc(C)n3)CC2)c1F,349.21466,[M+H]+,20.0,val,CCc1ncnc(N(C)CC2CCN(Cc3noc(C)n3)CC2)c1F +471081,CCc1ncnc(N(C)CC2CCN(Cc3noc(C)n3)CC2)c1F,349.21466,[M+H]+,20.0,val,CCc1ncnc(N(C)CC2CCN(Cc3noc(C)n3)CC2)c1F +471082,CCc1ncnc(N(C)CC2CCN(Cc3noc(C)n3)CC2)c1F,349.21466,[M+H]+,60.0,val,CCc1ncnc(N(C)CC2CCN(Cc3noc(C)n3)CC2)c1F +471083,CCc1ncnc(N(C)CC2CCN(Cc3noc(C)n3)CC2)c1F,349.21466,[M+H]+,30.0,val,CCc1ncnc(N(C)CC2CCN(Cc3noc(C)n3)CC2)c1F +471084,CCc1ncnc(N(C)CC2CCN(Cc3noc(C)n3)CC2)c1F,349.21466,[M+H]+,20.0,val,CCc1ncnc(N(C)CC2CCN(Cc3noc(C)n3)CC2)c1F +471085,CCc1ncnc(N(C)CC2CCN(Cc3noc(C)n3)CC2)c1F,349.21466,[M+H]+,30.0,val,CCc1ncnc(N(C)CC2CCN(Cc3noc(C)n3)CC2)c1F +471086,CCc1ncnc(N(C)CC2CCN(Cc3noc(C)n3)CC2)c1F,349.21466,[M+H]+,20.0,val,CCc1ncnc(N(C)CC2CCN(Cc3noc(C)n3)CC2)c1F +471087,CCc1ncnc(N(C)CC2CCN(Cc3noc(C)n3)CC2)c1F,349.21466,[M+H]+,60.0,val,CCc1ncnc(N(C)CC2CCN(Cc3noc(C)n3)CC2)c1F +471088,Cc1nc(CN2CCN(c3nc(C(C)(C)C)nc(C)c3F)CC2)no1,349.21466,[M+H]+,20.0,val,Cc1nc(CN2CCN(c3nc(C(C)(C)C)nc(C)c3F)CC2)no1 +471089,Cc1nc(CN2CCN(c3nc(C(C)(C)C)nc(C)c3F)CC2)no1,349.21466,[M+H]+,20.0,val,Cc1nc(CN2CCN(c3nc(C(C)(C)C)nc(C)c3F)CC2)no1 +471090,Cc1nc(CN2CCN(c3nc(C(C)(C)C)nc(C)c3F)CC2)no1,349.21466,[M+H]+,45.0,val,Cc1nc(CN2CCN(c3nc(C(C)(C)C)nc(C)c3F)CC2)no1 +471091,Cc1nc(CN2CCN(c3nc(C(C)(C)C)nc(C)c3F)CC2)no1,349.21466,[M+H]+,60.0,val,Cc1nc(CN2CCN(c3nc(C(C)(C)C)nc(C)c3F)CC2)no1 +471092,Cc1nc(CN2CCN(c3nc(C(C)(C)C)nc(C)c3F)CC2)no1,349.21466,[M+H]+,20.0,val,Cc1nc(CN2CCN(c3nc(C(C)(C)C)nc(C)c3F)CC2)no1 +471093,Cc1nc(CN2CCN(c3nc(C(C)(C)C)nc(C)c3F)CC2)no1,349.21466,[M+H]+,20.0,val,Cc1nc(CN2CCN(c3nc(C(C)(C)C)nc(C)c3F)CC2)no1 +471094,Cc1nc(CN2CCN(c3nc(C(C)(C)C)nc(C)c3F)CC2)no1,349.21466,[M+H]+,45.0,val,Cc1nc(CN2CCN(c3nc(C(C)(C)C)nc(C)c3F)CC2)no1 +471095,Cc1nc(CN2CCN(c3nc(C(C)(C)C)nc(C)c3F)CC2)no1,349.21466,[M+H]+,60.0,val,Cc1nc(CN2CCN(c3nc(C(C)(C)C)nc(C)c3F)CC2)no1 +471096,O=C(NCCc1nc2c(CCCC2)s1)N1CCC2(CCO2)CC1,336.17402,[M+H]+,20.0,val,O=C(NCCc1nc2c(s1)CCCC2)N1CCC2(CCO2)CC1 +471097,O=C(NCCc1nc2c(CCCC2)s1)N1CCC2(CCO2)CC1,336.17402,[M+H]+,20.0,val,O=C(NCCc1nc2c(s1)CCCC2)N1CCC2(CCO2)CC1 +471098,O=C(NCCc1nc2c(CCCC2)s1)N1CCC2(CCO2)CC1,336.17402,[M+H]+,60.0,val,O=C(NCCc1nc2c(s1)CCCC2)N1CCC2(CCO2)CC1 +471099,O=C(NCCc1nc2c(CCCC2)s1)N1CCC2(CCO2)CC1,336.17402,[M+H]+,30.0,val,O=C(NCCc1nc2c(s1)CCCC2)N1CCC2(CCO2)CC1 +471100,O=C(NCCc1nc2c(CCCC2)s1)N1CCC2(CCO2)CC1,336.17402,[M+H]+,20.0,val,O=C(NCCc1nc2c(s1)CCCC2)N1CCC2(CCO2)CC1 +471101,O=C(NCCc1nc2c(CCCC2)s1)N1CCC2(CCO2)CC1,336.17402,[M+H]+,60.0,val,O=C(NCCc1nc2c(s1)CCCC2)N1CCC2(CCO2)CC1 +471102,O=C(NCCc1nc2c(CCCC2)s1)N1CCC2(CCO2)CC1,336.17402,[M+H]+,30.0,val,O=C(NCCc1nc2c(s1)CCCC2)N1CCC2(CCO2)CC1 +471103,O=C(NCCc1nc2c(CCCC2)s1)N1CCC2(CCO2)CC1,336.17402,[M+H]+,20.0,val,O=C(NCCc1nc2c(s1)CCCC2)N1CCC2(CCO2)CC1 +471104,CN(C)CCc1c[nH]c2c1cc(CS(=O)(=O)N1CCCC1)cc2,336.17402,[M+H]+,20.0,val,CN(C)CCc1c[nH]c2ccc(CS(=O)(=O)N3CCCC3)cc12 +471105,CN(C)CCc1c[nH]c2c1cc(CS(=O)(=O)N1CCCC1)cc2,336.17402,[M+H]+,20.0,val,CN(C)CCc1c[nH]c2ccc(CS(=O)(=O)N3CCCC3)cc12 +471106,CN(C)CCc1c[nH]c2c1cc(CS(=O)(=O)N1CCCC1)cc2,336.17402,[M+H]+,60.0,val,CN(C)CCc1c[nH]c2ccc(CS(=O)(=O)N3CCCC3)cc12 +471107,CN(C)CCc1c[nH]c2c1cc(CS(=O)(=O)N1CCCC1)cc2,336.17402,[M+H]+,30.0,val,CN(C)CCc1c[nH]c2ccc(CS(=O)(=O)N3CCCC3)cc12 +471108,CN(C)CCc1c[nH]c2c1cc(CS(=O)(=O)N1CCCC1)cc2,336.17402,[M+H]+,20.0,val,CN(C)CCc1c[nH]c2ccc(CS(=O)(=O)N3CCCC3)cc12 +471109,CN(C)CCc1c[nH]c2c1cc(CS(=O)(=O)N1CCCC1)cc2,336.17402,[M+H]+,60.0,val,CN(C)CCc1c[nH]c2ccc(CS(=O)(=O)N3CCCC3)cc12 +471110,CN(C)CCc1c[nH]c2c1cc(CS(=O)(=O)N1CCCC1)cc2,336.17402,[M+H]+,30.0,val,CN(C)CCc1c[nH]c2ccc(CS(=O)(=O)N3CCCC3)cc12 +471111,CN(C)CCc1c[nH]c2c1cc(CS(=O)(=O)N1CCCC1)cc2,336.17402,[M+H]+,20.0,val,CN(C)CCc1c[nH]c2ccc(CS(=O)(=O)N3CCCC3)cc12 +471112,CN(C)c1c2cccc(S(=O)(=O)NCCCCCN)c2ccc1,336.17402,[M+H]+,20.0,val,CN(C)c1cccc2c(S(=O)(=O)NCCCCCN)cccc12 +471113,CN(C)c1c2cccc(S(=O)(=O)NCCCCCN)c2ccc1,336.17402,[M+H]+,20.0,val,CN(C)c1cccc2c(S(=O)(=O)NCCCCCN)cccc12 +471114,CN(C)c1c2cccc(S(=O)(=O)NCCCCCN)c2ccc1,336.17402,[M+H]+,60.0,val,CN(C)c1cccc2c(S(=O)(=O)NCCCCCN)cccc12 +471115,CN(C)c1c2cccc(S(=O)(=O)NCCCCCN)c2ccc1,336.17402,[M+H]+,30.0,val,CN(C)c1cccc2c(S(=O)(=O)NCCCCCN)cccc12 +471116,CN(C)c1c2cccc(S(=O)(=O)NCCCCCN)c2ccc1,336.17402,[M+H]+,20.0,val,CN(C)c1cccc2c(S(=O)(=O)NCCCCCN)cccc12 +471117,CN(C)c1c2cccc(S(=O)(=O)NCCCCCN)c2ccc1,336.17402,[M+H]+,60.0,val,CN(C)c1cccc2c(S(=O)(=O)NCCCCCN)cccc12 +471118,CN(C)c1c2cccc(S(=O)(=O)NCCCCCN)c2ccc1,336.17402,[M+H]+,30.0,val,CN(C)c1cccc2c(S(=O)(=O)NCCCCCN)cccc12 +471119,CN(C)c1c2cccc(S(=O)(=O)NCCCCCN)c2ccc1,336.17402,[M+H]+,20.0,val,CN(C)c1cccc2c(S(=O)(=O)NCCCCCN)cccc12 +471120,CNS(=O)(=O)CCc1cc2c(cc1)[nH]cc2C1CCN(C)CC1,336.17402,[M+H]+,20.0,val,CNS(=O)(=O)CCc1ccc2[nH]cc(C3CCN(C)CC3)c2c1 +471121,CNS(=O)(=O)CCc1cc2c(cc1)[nH]cc2C1CCN(C)CC1,336.17402,[M+H]+,20.0,val,CNS(=O)(=O)CCc1ccc2[nH]cc(C3CCN(C)CC3)c2c1 +471122,CNS(=O)(=O)CCc1cc2c(cc1)[nH]cc2C1CCN(C)CC1,336.17402,[M+H]+,60.0,val,CNS(=O)(=O)CCc1ccc2[nH]cc(C3CCN(C)CC3)c2c1 +471123,CNS(=O)(=O)CCc1cc2c(cc1)[nH]cc2C1CCN(C)CC1,336.17402,[M+H]+,20.0,val,CNS(=O)(=O)CCc1ccc2[nH]cc(C3CCN(C)CC3)c2c1 +471124,CNS(=O)(=O)CCc1cc2c(cc1)[nH]cc2C1CCN(C)CC1,336.17402,[M+H]+,45.0,val,CNS(=O)(=O)CCc1ccc2[nH]cc(C3CCN(C)CC3)c2c1 +471125,CNS(=O)(=O)CCc1cc2c(cc1)[nH]cc2C1CCN(C)CC1,336.17402,[M+H]+,60.0,val,CNS(=O)(=O)CCc1ccc2[nH]cc(C3CCN(C)CC3)c2c1 +471126,CNS(=O)(=O)CCc1cc2c(cc1)[nH]cc2C1CCN(C)CC1,336.17402,[M+H]+,20.0,val,CNS(=O)(=O)CCc1ccc2[nH]cc(C3CCN(C)CC3)c2c1 +471127,CNS(=O)(=O)CCc1cc2c(cc1)[nH]cc2C1CCN(C)CC1,336.17402,[M+H]+,45.0,val,CNS(=O)(=O)CCc1ccc2[nH]cc(C3CCN(C)CC3)c2c1 +471128,CNS(=O)(=O)CCc1cc2c(cc1)[nH]cc2C1CCN(C)CC1,334.15947,[M-H]-,20.0,val,CNS(=O)(=O)CCc1ccc2[nH]cc(C3CCN(C)CC3)c2c1 +471129,CNS(=O)(=O)CCc1cc2c(cc1)[nH]cc2C1CCN(C)CC1,334.15947,[M-H]-,20.0,val,CNS(=O)(=O)CCc1ccc2[nH]cc(C3CCN(C)CC3)c2c1 +471130,CNS(=O)(=O)CCc1cc2c(cc1)[nH]cc2C1CCN(C)CC1,334.15947,[M-H]-,60.0,val,CNS(=O)(=O)CCc1ccc2[nH]cc(C3CCN(C)CC3)c2c1 +471131,CNS(=O)(=O)CCc1cc2c(cc1)[nH]cc2C1CCN(C)CC1,334.15947,[M-H]-,20.0,val,CNS(=O)(=O)CCc1ccc2[nH]cc(C3CCN(C)CC3)c2c1 +471132,CNS(=O)(=O)CCc1cc2c(cc1)[nH]cc2C1CCN(C)CC1,334.15947,[M-H]-,45.0,val,CNS(=O)(=O)CCc1ccc2[nH]cc(C3CCN(C)CC3)c2c1 +471133,CN(C)CCc1c[nH]c2c1cc(CS(=O)(=O)N1CCCC1)cc2,336.17402,[M+H]+,20.0,val,CN(C)CCc1c[nH]c2ccc(CS(=O)(=O)N3CCCC3)cc12 +471134,CN(C)CCc1c[nH]c2c1cc(CS(=O)(=O)N1CCCC1)cc2,336.17402,[M+H]+,20.0,val,CN(C)CCc1c[nH]c2ccc(CS(=O)(=O)N3CCCC3)cc12 +471135,CN(C)CCc1c[nH]c2c1cc(CS(=O)(=O)N1CCCC1)cc2,336.17402,[M+H]+,60.0,val,CN(C)CCc1c[nH]c2ccc(CS(=O)(=O)N3CCCC3)cc12 +471136,CN(C)CCc1c[nH]c2c1cc(CS(=O)(=O)N1CCCC1)cc2,336.17402,[M+H]+,30.0,val,CN(C)CCc1c[nH]c2ccc(CS(=O)(=O)N3CCCC3)cc12 +471137,CN(C)CCc1c[nH]c2c1cc(CS(=O)(=O)N1CCCC1)cc2,336.17402,[M+H]+,20.0,val,CN(C)CCc1c[nH]c2ccc(CS(=O)(=O)N3CCCC3)cc12 +471138,CN(C)CCc1c[nH]c2c1cc(CS(=O)(=O)N1CCCC1)cc2,336.17402,[M+H]+,60.0,val,CN(C)CCc1c[nH]c2ccc(CS(=O)(=O)N3CCCC3)cc12 +471139,CN(C)CCc1c[nH]c2c1cc(CS(=O)(=O)N1CCCC1)cc2,336.17402,[M+H]+,30.0,val,CN(C)CCc1c[nH]c2ccc(CS(=O)(=O)N3CCCC3)cc12 +471140,CN(C)CCc1c[nH]c2c1cc(CS(=O)(=O)N1CCCC1)cc2,336.17402,[M+H]+,20.0,val,CN(C)CCc1c[nH]c2ccc(CS(=O)(=O)N3CCCC3)cc12 +471141,CNS(=O)(=O)CCc1cc2c(cc1)[nH]cc2C1CCN(C)CC1,336.17402,[M+H]+,20.0,val,CNS(=O)(=O)CCc1ccc2[nH]cc(C3CCN(C)CC3)c2c1 +471142,CNS(=O)(=O)CCc1cc2c(cc1)[nH]cc2C1CCN(C)CC1,336.17402,[M+H]+,20.0,val,CNS(=O)(=O)CCc1ccc2[nH]cc(C3CCN(C)CC3)c2c1 +471143,CNS(=O)(=O)CCc1cc2c(cc1)[nH]cc2C1CCN(C)CC1,336.17402,[M+H]+,60.0,val,CNS(=O)(=O)CCc1ccc2[nH]cc(C3CCN(C)CC3)c2c1 +471144,CNS(=O)(=O)CCc1cc2c(cc1)[nH]cc2C1CCN(C)CC1,336.17402,[M+H]+,20.0,val,CNS(=O)(=O)CCc1ccc2[nH]cc(C3CCN(C)CC3)c2c1 +471145,CNS(=O)(=O)CCc1cc2c(cc1)[nH]cc2C1CCN(C)CC1,336.17402,[M+H]+,45.0,val,CNS(=O)(=O)CCc1ccc2[nH]cc(C3CCN(C)CC3)c2c1 +471146,CCN(CC)CCNC(=O)CC1CSc2ccccc2NC1=O,334.15947,[M-H]-,20.0,val,CCN(CC)CCNC(=O)CC1CSc2ccccc2NC1=O +471147,CCN(CC)CCNC(=O)CC1CSc2ccccc2NC1=O,334.15947,[M-H]-,20.0,val,CCN(CC)CCNC(=O)CC1CSc2ccccc2NC1=O +471148,CCN(CC)CCNC(=O)CC1CSc2ccccc2NC1=O,334.15947,[M-H]-,60.0,val,CCN(CC)CCNC(=O)CC1CSc2ccccc2NC1=O +471149,CCN(CC)CCNC(=O)CC1CSc2ccccc2NC1=O,334.15947,[M-H]-,15.0,val,CCN(CC)CCNC(=O)CC1CSc2ccccc2NC1=O +471150,CCN(CC)CCNC(=O)CC1CSc2ccccc2NC1=O,334.15947,[M-H]-,20.0,val,CCN(CC)CCNC(=O)CC1CSc2ccccc2NC1=O +471151,Cn1cccc(C(=O)N2CCCN(C3CCSCC3)CC2)c1=O,336.17402,[M+H]+,20.0,val,Cn1cccc(C(=O)N2CCCN(C3CCSCC3)CC2)c1=O +471152,Cn1cccc(C(=O)N2CCCN(C3CCSCC3)CC2)c1=O,336.17402,[M+H]+,20.0,val,Cn1cccc(C(=O)N2CCCN(C3CCSCC3)CC2)c1=O +471153,Cn1cccc(C(=O)N2CCCN(C3CCSCC3)CC2)c1=O,336.17402,[M+H]+,60.0,val,Cn1cccc(C(=O)N2CCCN(C3CCSCC3)CC2)c1=O +471154,Cn1cccc(C(=O)N2CCCN(C3CCSCC3)CC2)c1=O,336.17402,[M+H]+,30.0,val,Cn1cccc(C(=O)N2CCCN(C3CCSCC3)CC2)c1=O +471155,Cn1cccc(C(=O)N2CCCN(C3CCSCC3)CC2)c1=O,336.17402,[M+H]+,20.0,val,Cn1cccc(C(=O)N2CCCN(C3CCSCC3)CC2)c1=O +471156,Cn1cccc(C(=O)N2CCCN(C3CCSCC3)CC2)c1=O,336.17402,[M+H]+,20.0,val,Cn1cccc(C(=O)N2CCCN(C3CCSCC3)CC2)c1=O +471157,Cn1cccc(C(=O)N2CCCN(C3CCSCC3)CC2)c1=O,336.17402,[M+H]+,20.0,val,Cn1cccc(C(=O)N2CCCN(C3CCSCC3)CC2)c1=O +471158,Cn1cccc(C(=O)N2CCCN(C3CCSCC3)CC2)c1=O,336.17402,[M+H]+,45.0,val,Cn1cccc(C(=O)N2CCCN(C3CCSCC3)CC2)c1=O +471159,Cn1cccc(C(=O)N2CCCN(C3CCSCC3)CC2)c1=O,336.17402,[M+H]+,60.0,val,Cn1cccc(C(=O)N2CCCN(C3CCSCC3)CC2)c1=O +471160,Cn1cccc(C(=O)N2CCCN(C3CCSCC3)CC2)c1=O,336.17402,[M+H]+,20.0,val,Cn1cccc(C(=O)N2CCCN(C3CCSCC3)CC2)c1=O +471161,Cn1cccc(C(=O)N2CCCN(C3CCSCC3)CC2)c1=O,336.17402,[M+H]+,60.0,val,Cn1cccc(C(=O)N2CCCN(C3CCSCC3)CC2)c1=O +471162,Cn1cccc(C(=O)N2CCCN(C3CCSCC3)CC2)c1=O,336.17402,[M+H]+,45.0,val,Cn1cccc(C(=O)N2CCCN(C3CCSCC3)CC2)c1=O +471163,Cn1cccc(C(=O)N2CCCN(C3CCSCC3)CC2)c1=O,336.17402,[M+H]+,20.0,val,Cn1cccc(C(=O)N2CCCN(C3CCSCC3)CC2)c1=O +471164,Cc1cccc(CS(=O)(=O)NCC(c2cccn2C)N(C)C)c1,336.17402,[M+H]+,20.0,val,Cc1cccc(CS(=O)(=O)NCC(c2cccn2C)N(C)C)c1 +471165,Cc1cccc(CS(=O)(=O)NCC(c2cccn2C)N(C)C)c1,336.17402,[M+H]+,20.0,val,Cc1cccc(CS(=O)(=O)NCC(c2cccn2C)N(C)C)c1 +471166,Cc1cccc(CS(=O)(=O)NCC(c2cccn2C)N(C)C)c1,336.17402,[M+H]+,60.0,val,Cc1cccc(CS(=O)(=O)NCC(c2cccn2C)N(C)C)c1 +471167,Cc1cccc(CS(=O)(=O)NCC(c2cccn2C)N(C)C)c1,336.17402,[M+H]+,15.0,val,Cc1cccc(CS(=O)(=O)NCC(c2cccn2C)N(C)C)c1 +471168,Cc1cccc(CS(=O)(=O)NCC(c2cccn2C)N(C)C)c1,336.17402,[M+H]+,20.0,val,Cc1cccc(CS(=O)(=O)NCC(c2cccn2C)N(C)C)c1 +471169,CCN(CC)CCNC(=O)CC1CSc2ccccc2NC1=O,336.17402,[M+H]+,20.0,val,CCN(CC)CCNC(=O)CC1CSc2ccccc2NC1=O +471170,CCN(CC)CCNC(=O)CC1CSc2ccccc2NC1=O,336.17402,[M+H]+,20.0,val,CCN(CC)CCNC(=O)CC1CSc2ccccc2NC1=O +471171,CCN(CC)CCNC(=O)CC1CSc2ccccc2NC1=O,336.17402,[M+H]+,30.0,val,CCN(CC)CCNC(=O)CC1CSc2ccccc2NC1=O +471172,CCN(CC)CCNC(=O)CC1CSc2ccccc2NC1=O,336.17402,[M+H]+,60.0,val,CCN(CC)CCNC(=O)CC1CSc2ccccc2NC1=O +471173,CCN(CC)CCNC(=O)CC1CSc2ccccc2NC1=O,336.17402,[M+H]+,20.0,val,CCN(CC)CCNC(=O)CC1CSc2ccccc2NC1=O +471174,CCN(CC)CCNC(=O)CC1CSc2ccccc2NC1=O,336.17402,[M+H]+,45.0,val,CCN(CC)CCNC(=O)CC1CSc2ccccc2NC1=O +471175,CCN(CC)CCNC(=O)CC1CSc2ccccc2NC1=O,336.17402,[M+H]+,60.0,val,CCN(CC)CCNC(=O)CC1CSc2ccccc2NC1=O +471176,CCN(CC)CCNC(=O)CC1CSc2ccccc2NC1=O,336.17402,[M+H]+,30.0,val,CCN(CC)CCNC(=O)CC1CSc2ccccc2NC1=O +471177,CCN(CC)CCNC(=O)CC1CSc2ccccc2NC1=O,336.17402,[M+H]+,20.0,val,CCN(CC)CCNC(=O)CC1CSc2ccccc2NC1=O +471178,CCCCN1CCN(S(=O)(=O)c2cc(-c3nc(C)c(C)s3)cs2)CC1,400.11817,[M+H]+,20.0,val,CCCCN1CCN(S(=O)(=O)c2cc(-c3nc(C)c(C)s3)cs2)CC1 +471179,CCCCN1CCN(S(=O)(=O)c2cc(-c3nc(C)c(C)s3)cs2)CC1,400.11817,[M+H]+,20.0,val,CCCCN1CCN(S(=O)(=O)c2cc(-c3nc(C)c(C)s3)cs2)CC1 +471180,CCCCN1CCN(S(=O)(=O)c2cc(-c3nc(C)c(C)s3)cs2)CC1,400.11817,[M+H]+,60.0,val,CCCCN1CCN(S(=O)(=O)c2cc(-c3nc(C)c(C)s3)cs2)CC1 +471181,CCCCN1CCN(S(=O)(=O)c2cc(-c3nc(C)c(C)s3)cs2)CC1,400.11817,[M+H]+,20.0,val,CCCCN1CCN(S(=O)(=O)c2cc(-c3nc(C)c(C)s3)cs2)CC1 +471182,CCCCN1CCN(S(=O)(=O)c2cc(-c3nc(C)c(C)s3)cs2)CC1,400.11817,[M+H]+,45.0,val,CCCCN1CCN(S(=O)(=O)c2cc(-c3nc(C)c(C)s3)cs2)CC1 +471183,CCCCN1CCN(S(=O)(=O)c2cc(-c3nc(C)c(C)s3)cs2)CC1,400.11817,[M+H]+,60.0,val,CCCCN1CCN(S(=O)(=O)c2cc(-c3nc(C)c(C)s3)cs2)CC1 +471184,CCCCN1CCN(S(=O)(=O)c2cc(-c3nc(C)c(C)s3)cs2)CC1,400.11817,[M+H]+,20.0,val,CCCCN1CCN(S(=O)(=O)c2cc(-c3nc(C)c(C)s3)cs2)CC1 +471185,CCCCN1CCN(S(=O)(=O)c2cc(-c3nc(C)c(C)s3)cs2)CC1,400.11817,[M+H]+,45.0,val,CCCCN1CCN(S(=O)(=O)c2cc(-c3nc(C)c(C)s3)cs2)CC1 +471186,CCCCCNC(=O)CC(C)CC1=NS(=O)(=O)c2ccccc2N1,350.15439,[M-H]-,20.0,val,CCCCCNC(=O)CC(C)CC1=NS(=O)(=O)c2ccccc2N1 +471187,CCCCCNC(=O)CC(C)CC1=NS(=O)(=O)c2ccccc2N1,350.15439,[M-H]-,20.0,val,CCCCCNC(=O)CC(C)CC1=NS(=O)(=O)c2ccccc2N1 +471188,CCCCCNC(=O)CC(C)CC1=NS(=O)(=O)c2ccccc2N1,350.15439,[M-H]-,60.0,val,CCCCCNC(=O)CC(C)CC1=NS(=O)(=O)c2ccccc2N1 +471189,CCCCCNC(=O)CC(C)CC1=NS(=O)(=O)c2ccccc2N1,350.15439,[M-H]-,45.0,val,CCCCCNC(=O)CC(C)CC1=NS(=O)(=O)c2ccccc2N1 +471190,CCCCCNC(=O)CC(C)CC1=NS(=O)(=O)c2ccccc2N1,350.15439,[M-H]-,60.0,val,CCCCCNC(=O)CC(C)CC1=NS(=O)(=O)c2ccccc2N1 +471191,CCCCCNC(=O)CC(C)CC1=NS(=O)(=O)c2ccccc2N1,350.15439,[M-H]-,45.0,val,CCCCCNC(=O)CC(C)CC1=NS(=O)(=O)c2ccccc2N1 +471192,CCCCCNC(=O)CC(C)CC1=NS(=O)(=O)c2ccccc2N1,386.13106,[M+Cl]-,20.0,val,CCCCCNC(=O)CC(C)CC1=NS(=O)(=O)c2ccccc2N1 +471193,CCCCCNC(=O)CC(C)CC1=NS(=O)(=O)c2ccccc2N1,386.13106,[M+Cl]-,20.0,val,CCCCCNC(=O)CC(C)CC1=NS(=O)(=O)c2ccccc2N1 +471194,CCCCCNC(=O)CC(C)CC1=NS(=O)(=O)c2ccccc2N1,386.13106,[M+Cl]-,60.0,val,CCCCCNC(=O)CC(C)CC1=NS(=O)(=O)c2ccccc2N1 +471195,CCCCCNC(=O)CC(C)CC1=NS(=O)(=O)c2ccccc2N1,386.13106,[M+Cl]-,20.0,val,CCCCCNC(=O)CC(C)CC1=NS(=O)(=O)c2ccccc2N1 +471196,CCCCCNC(=O)CC(C)CC1=NS(=O)(=O)c2ccccc2N1,352.16894,[M+H]+,20.0,val,CCCCCNC(=O)CC(C)CC1=NS(=O)(=O)c2ccccc2N1 +471197,CCCCCNC(=O)CC(C)CC1=NS(=O)(=O)c2ccccc2N1,352.16894,[M+H]+,20.0,val,CCCCCNC(=O)CC(C)CC1=NS(=O)(=O)c2ccccc2N1 +471198,CCCCCNC(=O)CC(C)CC1=NS(=O)(=O)c2ccccc2N1,352.16894,[M+H]+,60.0,val,CCCCCNC(=O)CC(C)CC1=NS(=O)(=O)c2ccccc2N1 +471199,CCCCCNC(=O)CC(C)CC1=NS(=O)(=O)c2ccccc2N1,352.16894,[M+H]+,30.0,val,CCCCCNC(=O)CC(C)CC1=NS(=O)(=O)c2ccccc2N1 +471200,CCCCCNC(=O)CC(C)CC1=NS(=O)(=O)c2ccccc2N1,352.16894,[M+H]+,20.0,val,CCCCCNC(=O)CC(C)CC1=NS(=O)(=O)c2ccccc2N1 +471201,CCC(CNS(=O)(=O)c1c(C)nn(C)c1C)(OC)c1ccccc1,352.16894,[M+H]+,20.0,val,CCC(CNS(=O)(=O)c1c(C)nn(C)c1C)(OC)c1ccccc1 +471202,CCC(CNS(=O)(=O)c1c(C)nn(C)c1C)(OC)c1ccccc1,352.16894,[M+H]+,20.0,val,CCC(CNS(=O)(=O)c1c(C)nn(C)c1C)(OC)c1ccccc1 +471203,CCC(CNS(=O)(=O)c1c(C)nn(C)c1C)(OC)c1ccccc1,352.16894,[M+H]+,60.0,val,CCC(CNS(=O)(=O)c1c(C)nn(C)c1C)(OC)c1ccccc1 +471204,CCC(CNS(=O)(=O)c1c(C)nn(C)c1C)(OC)c1ccccc1,352.16894,[M+H]+,30.0,val,CCC(CNS(=O)(=O)c1c(C)nn(C)c1C)(OC)c1ccccc1 +471205,CCC(CNS(=O)(=O)c1c(C)nn(C)c1C)(OC)c1ccccc1,352.16894,[M+H]+,20.0,val,CCC(CNS(=O)(=O)c1c(C)nn(C)c1C)(OC)c1ccccc1 +471206,CCC(CNS(=O)(=O)c1c(C)nn(C)c1C)(OC)c1ccccc1,352.16894,[M+H]+,60.0,val,CCC(CNS(=O)(=O)c1c(C)nn(C)c1C)(OC)c1ccccc1 +471207,CCC(CNS(=O)(=O)c1c(C)nn(C)c1C)(OC)c1ccccc1,352.16894,[M+H]+,30.0,val,CCC(CNS(=O)(=O)c1c(C)nn(C)c1C)(OC)c1ccccc1 +471208,CCC(CNS(=O)(=O)c1c(C)nn(C)c1C)(OC)c1ccccc1,352.16894,[M+H]+,20.0,val,CCC(CNS(=O)(=O)c1c(C)nn(C)c1C)(OC)c1ccccc1 +471209,Cc1ccc(C2CCN(c3nnc(C(C)NS(C)(=O)=O)n3C)C2)cc1,362.16562,[M-H]-,20.0,val,Cc1ccc(C2CCN(c3nnc(C(C)NS(C)(=O)=O)n3C)C2)cc1 +471210,Cc1ccc(C2CCN(c3nnc(C(C)NS(C)(=O)=O)n3C)C2)cc1,362.16562,[M-H]-,20.0,val,Cc1ccc(C2CCN(c3nnc(C(C)NS(C)(=O)=O)n3C)C2)cc1 +471211,Cc1ccc(C2CCN(c3nnc(C(C)NS(C)(=O)=O)n3C)C2)cc1,362.16562,[M-H]-,60.0,val,Cc1ccc(C2CCN(c3nnc(C(C)NS(C)(=O)=O)n3C)C2)cc1 +471212,Cc1ccc(C2CCN(c3nnc(C(C)NS(C)(=O)=O)n3C)C2)cc1,362.16562,[M-H]-,30.0,val,Cc1ccc(C2CCN(c3nnc(C(C)NS(C)(=O)=O)n3C)C2)cc1 +471213,Cc1ccc(C2CCN(c3nnc(C(C)NS(C)(=O)=O)n3C)C2)cc1,362.16562,[M-H]-,20.0,val,Cc1ccc(C2CCN(c3nnc(C(C)NS(C)(=O)=O)n3C)C2)cc1 +471214,O=C(Nc1nncs1)C1CCN(C(=O)NCC2CC3CCC2C3)CC1,362.16562,[M-H]-,20.0,val,O=C(Nc1nncs1)C1CCN(C(=O)NCC2CC3CCC2C3)CC1 +471215,O=C(Nc1nncs1)C1CCN(C(=O)NCC2CC3CCC2C3)CC1,362.16562,[M-H]-,20.0,val,O=C(Nc1nncs1)C1CCN(C(=O)NCC2CC3CCC2C3)CC1 +471216,O=C(Nc1nncs1)C1CCN(C(=O)NCC2CC3CCC2C3)CC1,362.16562,[M-H]-,60.0,val,O=C(Nc1nncs1)C1CCN(C(=O)NCC2CC3CCC2C3)CC1 +471217,O=C(Nc1nncs1)C1CCN(C(=O)NCC2CC3CCC2C3)CC1,362.16562,[M-H]-,30.0,val,O=C(Nc1nncs1)C1CCN(C(=O)NCC2CC3CCC2C3)CC1 +471218,O=C(Nc1nncs1)C1CCN(C(=O)NCC2CC3CCC2C3)CC1,362.16562,[M-H]-,20.0,val,O=C(Nc1nncs1)C1CCN(C(=O)NCC2CC3CCC2C3)CC1 +471219,O=C(Nc1nncs1)C1CCN(C(=O)NCC2CC3CCC2C3)CC1,362.16562,[M-H]-,60.0,val,O=C(Nc1nncs1)C1CCN(C(=O)NCC2CC3CCC2C3)CC1 +471220,O=C(Nc1nncs1)C1CCN(C(=O)NCC2CC3CCC2C3)CC1,362.16562,[M-H]-,30.0,val,O=C(Nc1nncs1)C1CCN(C(=O)NCC2CC3CCC2C3)CC1 +471221,O=C(Nc1nncs1)C1CCN(C(=O)NCC2CC3CCC2C3)CC1,362.16562,[M-H]-,20.0,val,O=C(Nc1nncs1)C1CCN(C(=O)NCC2CC3CCC2C3)CC1 +471222,O=C(Nc1nncs1)C1CCN(C(=O)NCC2CC3CCC2C3)CC1,364.18017,[M+H]+,20.0,val,O=C(Nc1nncs1)C1CCN(C(=O)NCC2CC3CCC2C3)CC1 +471223,O=C(Nc1nncs1)C1CCN(C(=O)NCC2CC3CCC2C3)CC1,364.18017,[M+H]+,20.0,val,O=C(Nc1nncs1)C1CCN(C(=O)NCC2CC3CCC2C3)CC1 +471224,O=C(Nc1nncs1)C1CCN(C(=O)NCC2CC3CCC2C3)CC1,364.18017,[M+H]+,60.0,val,O=C(Nc1nncs1)C1CCN(C(=O)NCC2CC3CCC2C3)CC1 +471225,O=C(Nc1nncs1)C1CCN(C(=O)NCC2CC3CCC2C3)CC1,364.18017,[M+H]+,30.0,val,O=C(Nc1nncs1)C1CCN(C(=O)NCC2CC3CCC2C3)CC1 +471226,O=C(Nc1nncs1)C1CCN(C(=O)NCC2CC3CCC2C3)CC1,364.18017,[M+H]+,20.0,val,O=C(Nc1nncs1)C1CCN(C(=O)NCC2CC3CCC2C3)CC1 +471227,O=C(Nc1nncs1)C1CCN(C(=O)NCC2CC3CCC2C3)CC1,364.18017,[M+H]+,60.0,val,O=C(Nc1nncs1)C1CCN(C(=O)NCC2CC3CCC2C3)CC1 +471228,O=C(Nc1nncs1)C1CCN(C(=O)NCC2CC3CCC2C3)CC1,364.18017,[M+H]+,30.0,val,O=C(Nc1nncs1)C1CCN(C(=O)NCC2CC3CCC2C3)CC1 +471229,O=C(Nc1nncs1)C1CCN(C(=O)NCC2CC3CCC2C3)CC1,364.18017,[M+H]+,20.0,val,O=C(Nc1nncs1)C1CCN(C(=O)NCC2CC3CCC2C3)CC1 +471230,Cc1ccc(C2CCN(c3nnc(C(C)NS(C)(=O)=O)n3C)C2)cc1,364.18017,[M+H]+,20.0,val,Cc1ccc(C2CCN(c3nnc(C(C)NS(C)(=O)=O)n3C)C2)cc1 +471231,Cc1ccc(C2CCN(c3nnc(C(C)NS(C)(=O)=O)n3C)C2)cc1,364.18017,[M+H]+,20.0,val,Cc1ccc(C2CCN(c3nnc(C(C)NS(C)(=O)=O)n3C)C2)cc1 +471232,Cc1ccc(C2CCN(c3nnc(C(C)NS(C)(=O)=O)n3C)C2)cc1,364.18017,[M+H]+,60.0,val,Cc1ccc(C2CCN(c3nnc(C(C)NS(C)(=O)=O)n3C)C2)cc1 +471233,Cc1ccc(C2CCN(c3nnc(C(C)NS(C)(=O)=O)n3C)C2)cc1,364.18017,[M+H]+,20.0,val,Cc1ccc(C2CCN(c3nnc(C(C)NS(C)(=O)=O)n3C)C2)cc1 +471234,Cc1ccc(C2CCN(c3nnc(C(C)NS(C)(=O)=O)n3C)C2)cc1,364.18017,[M+H]+,45.0,val,Cc1ccc(C2CCN(c3nnc(C(C)NS(C)(=O)=O)n3C)C2)cc1 +471235,CCc1nn(C)c(OC)c1CNC(=O)N1CCN(c2cccs2)CC1,363.17235,[M]+,20.0,val,CCc1nn(C)c(OC)c1CNC(=O)N1CCN(c2cccs2)CC1 +471236,CCc1nn(C)c(OC)c1CNC(=O)N1CCN(c2cccs2)CC1,363.17235,[M]+,60.0,val,CCc1nn(C)c(OC)c1CNC(=O)N1CCN(c2cccs2)CC1 +471237,CCc1nn(C)c(OC)c1CNC(=O)N1CCN(c2cccs2)CC1,363.17235,[M]+,20.0,val,CCc1nn(C)c(OC)c1CNC(=O)N1CCN(c2cccs2)CC1 +471238,CCc1nn(C)c(OC)c1CNC(=O)N1CCN(c2cccs2)CC1,363.17235,[M]+,20.0,val,CCc1nn(C)c(OC)c1CNC(=O)N1CCN(c2cccs2)CC1 +471239,CCc1nn(C)c(OC)c1CNC(=O)N1CCN(c2cccs2)CC1,364.18017,[M+H]+,20.0,val,CCc1nn(C)c(OC)c1CNC(=O)N1CCN(c2cccs2)CC1 +471240,CCc1nn(C)c(OC)c1CNC(=O)N1CCN(c2cccs2)CC1,364.18017,[M+H]+,20.0,val,CCc1nn(C)c(OC)c1CNC(=O)N1CCN(c2cccs2)CC1 +471241,CCc1nn(C)c(OC)c1CNC(=O)N1CCN(c2cccs2)CC1,364.18017,[M+H]+,60.0,val,CCc1nn(C)c(OC)c1CNC(=O)N1CCN(c2cccs2)CC1 +471242,CCc1nn(C)c(OC)c1CNC(=O)N1CCN(c2cccs2)CC1,364.18017,[M+H]+,15.0,val,CCc1nn(C)c(OC)c1CNC(=O)N1CCN(c2cccs2)CC1 +471243,CCc1nn(C)c(OC)c1CNC(=O)N1CCN(c2cccs2)CC1,364.18017,[M+H]+,20.0,val,CCc1nn(C)c(OC)c1CNC(=O)N1CCN(c2cccs2)CC1 +471244,CCc1nn(C)c(OC)c1CNC(=O)N1CCN(c2cccs2)CC1,364.18017,[M+H]+,60.0,val,CCc1nn(C)c(OC)c1CNC(=O)N1CCN(c2cccs2)CC1 +471245,CCc1nn(C)c(OC)c1CNC(=O)N1CCN(c2cccs2)CC1,364.18017,[M+H]+,15.0,val,CCc1nn(C)c(OC)c1CNC(=O)N1CCN(c2cccs2)CC1 +471246,CCc1nn(C)c(OC)c1CNC(=O)N1CCN(c2cccs2)CC1,364.18017,[M+H]+,20.0,val,CCc1nn(C)c(OC)c1CNC(=O)N1CCN(c2cccs2)CC1 +471247,Cn1cnc(S(=O)(=O)NCc2nn(C3CCCC3)c3c2CCCC3)c1,364.18017,[M+H]+,20.0,val,Cn1cnc(S(=O)(=O)NCc2nn(C3CCCC3)c3c2CCCC3)c1 +471248,Cn1cnc(S(=O)(=O)NCc2nn(C3CCCC3)c3c2CCCC3)c1,364.18017,[M+H]+,20.0,val,Cn1cnc(S(=O)(=O)NCc2nn(C3CCCC3)c3c2CCCC3)c1 +471249,Cn1cnc(S(=O)(=O)NCc2nn(C3CCCC3)c3c2CCCC3)c1,364.18017,[M+H]+,60.0,val,Cn1cnc(S(=O)(=O)NCc2nn(C3CCCC3)c3c2CCCC3)c1 +471250,Cn1cnc(S(=O)(=O)NCc2nn(C3CCCC3)c3c2CCCC3)c1,364.18017,[M+H]+,30.0,val,Cn1cnc(S(=O)(=O)NCc2nn(C3CCCC3)c3c2CCCC3)c1 +471251,Cn1cnc(S(=O)(=O)NCc2nn(C3CCCC3)c3c2CCCC3)c1,364.18017,[M+H]+,20.0,val,Cn1cnc(S(=O)(=O)NCc2nn(C3CCCC3)c3c2CCCC3)c1 +471252,Cn1cnc(S(=O)(=O)NCc2nn(C3CCCC3)c3c2CCCC3)c1,364.18017,[M+H]+,60.0,val,Cn1cnc(S(=O)(=O)NCc2nn(C3CCCC3)c3c2CCCC3)c1 +471253,Cn1cnc(S(=O)(=O)NCc2nn(C3CCCC3)c3c2CCCC3)c1,364.18017,[M+H]+,30.0,val,Cn1cnc(S(=O)(=O)NCc2nn(C3CCCC3)c3c2CCCC3)c1 +471254,Cn1cnc(S(=O)(=O)NCc2nn(C3CCCC3)c3c2CCCC3)c1,364.18017,[M+H]+,20.0,val,Cn1cnc(S(=O)(=O)NCc2nn(C3CCCC3)c3c2CCCC3)c1 +471255,CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1,274.18016,[M+H-H2O]+,15.0,val,CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1 +471256,CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1,274.18016,[M+H-H2O]+,15.0,val,CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1 +471257,CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1,274.18016,[M+H-H2O]+,20.0,val,CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1 +471258,CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1,274.18016,[M+H-H2O]+,60.0,val,CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1 +471259,CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1,274.18016,[M+H-H2O]+,15.0,val,CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1 +471260,CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1,292.19072,[M+H]+,20.0,val,CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1 +471261,CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1,292.19072,[M+H]+,20.0,val,CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1 +471262,CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1,292.19072,[M+H]+,60.0,val,CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1 +471263,CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1,292.19072,[M+H]+,30.0,val,CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1 +471264,CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1,292.19072,[M+H]+,20.0,val,CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1 +471265,CC(C)(C)NC[C@H](O)COc1cccc2c1CCCC2=O,292.19072,[M+H]+,20.0,val,CC(C)(C)NC[C@H](O)COc1cccc2c1CCCC2=O +471266,CC(C)(C)NC[C@H](O)COc1cccc2c1CCCC2=O,292.19072,[M+H]+,20.0,val,CC(C)(C)NC[C@H](O)COc1cccc2c1CCCC2=O +471267,CC(C)(C)NC[C@H](O)COc1cccc2c1CCCC2=O,292.19072,[M+H]+,60.0,val,CC(C)(C)NC[C@H](O)COc1cccc2c1CCCC2=O +471268,CC(C)(C)NC[C@H](O)COc1cccc2c1CCCC2=O,292.19072,[M+H]+,30.0,val,CC(C)(C)NC[C@H](O)COc1cccc2c1CCCC2=O +471269,CC(C)(C)NC[C@H](O)COc1cccc2c1CCCC2=O,292.19072,[M+H]+,20.0,val,CC(C)(C)NC[C@H](O)COc1cccc2c1CCCC2=O +471270,CC(C)(C)NC[C@H](O)COc1cccc2c1CCCC2=O,292.19072,[M+H]+,60.0,val,CC(C)(C)NC[C@H](O)COc1cccc2c1CCCC2=O +471271,CC(C)(C)NC[C@H](O)COc1cccc2c1CCCC2=O,292.19072,[M+H]+,30.0,val,CC(C)(C)NC[C@H](O)COc1cccc2c1CCCC2=O +471272,CC(C)(C)NC[C@H](O)COc1cccc2c1CCCC2=O,292.19072,[M+H]+,20.0,val,CC(C)(C)NC[C@H](O)COc1cccc2c1CCCC2=O +471273,CC(C)(C)NC[C@H](O)COc1cccc2c1CCCC2=O,292.19072,[M+H]+,20.0,val,CC(C)(C)NC[C@H](O)COc1cccc2c1CCCC2=O +471274,CC(C)(C)NC[C@H](O)COc1cccc2c1CCCC2=O,292.19072,[M+H]+,20.0,val,CC(C)(C)NC[C@H](O)COc1cccc2c1CCCC2=O +471275,CC(C)(C)NC[C@H](O)COc1cccc2c1CCCC2=O,292.19072,[M+H]+,60.0,val,CC(C)(C)NC[C@H](O)COc1cccc2c1CCCC2=O +471276,CC(C)(C)NC[C@H](O)COc1cccc2c1CCCC2=O,292.19072,[M+H]+,30.0,val,CC(C)(C)NC[C@H](O)COc1cccc2c1CCCC2=O +471277,CC(C)(C)NC[C@H](O)COc1cccc2c1CCCC2=O,292.19072,[M+H]+,20.0,val,CC(C)(C)NC[C@H](O)COc1cccc2c1CCCC2=O +471278,CC(C)(C)NC[C@H](O)COc1cccc2c1CCCC2=O,292.19072,[M+H]+,60.0,val,CC(C)(C)NC[C@H](O)COc1cccc2c1CCCC2=O +471279,CC(C)(C)NC[C@H](O)COc1cccc2c1CCCC2=O,292.19072,[M+H]+,30.0,val,CC(C)(C)NC[C@H](O)COc1cccc2c1CCCC2=O +471280,CC(C)(C)NC[C@H](O)COc1cccc2c1CCCC2=O,292.19072,[M+H]+,20.0,val,CC(C)(C)NC[C@H](O)COc1cccc2c1CCCC2=O +471281,CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1,274.18016,[M+H-H2O]+,20.0,val,CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1 +471282,CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1,274.18016,[M+H-H2O]+,20.0,val,CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1 +471283,CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1,274.18016,[M+H-H2O]+,60.0,val,CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1 +471284,CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1,274.18016,[M+H-H2O]+,30.0,val,CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1 +471285,CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1,274.18016,[M+H-H2O]+,20.0,val,CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1 +471286,CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1,292.19072,[M+H]+,20.0,val,CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1 +471287,CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1,292.19072,[M+H]+,20.0,val,CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1 +471288,CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1,292.19072,[M+H]+,60.0,val,CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1 +471289,CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1,292.19072,[M+H]+,30.0,val,CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1 +471290,CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1,292.19072,[M+H]+,20.0,val,CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1 +471291,CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1,292.19072,[M+H]+,60.0,val,CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1 +471292,CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1,292.19072,[M+H]+,30.0,val,CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1 +471293,CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1,292.19072,[M+H]+,20.0,val,CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1 +471294,CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1,274.18016,[M+H-H2O]+,20.0,val,CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1 +471295,CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1,274.18016,[M+H-H2O]+,20.0,val,CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1 +471296,CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1,274.18016,[M+H-H2O]+,60.0,val,CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1 +471297,CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1,274.18016,[M+H-H2O]+,30.0,val,CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1 +471298,CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1,274.18016,[M+H-H2O]+,20.0,val,CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1 +471299,CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1,292.19072,[M+H]+,20.0,val,CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1 +471300,CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1,292.19072,[M+H]+,20.0,val,CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1 +471301,CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1,292.19072,[M+H]+,60.0,val,CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1 +471302,CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1,292.19072,[M+H]+,30.0,val,CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1 +471303,CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1,292.19072,[M+H]+,20.0,val,CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1 +471304,CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1,292.19072,[M+H]+,60.0,val,CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1 +471305,CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1,292.19072,[M+H]+,30.0,val,CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1 +471306,CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1,292.19072,[M+H]+,20.0,val,CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1 +471307,CC[C@@H]1[C@H]2CCCCN3C(=O)C[C@H]([C@@H]4[C@H]1OC(=O)[C@H]4C)[C@@H]23,292.19072,[M+H]+,20.0,val,CC[C@@H]1[C@H]2CCCCN3C(=O)C[C@H]([C@@H]4[C@H]1OC(=O)[C@H]4C)[C@@H]23 +471308,CC[C@@H]1[C@H]2CCCCN3C(=O)C[C@H]([C@@H]4[C@H]1OC(=O)[C@H]4C)[C@@H]23,292.19072,[M+H]+,20.0,val,CC[C@@H]1[C@H]2CCCCN3C(=O)C[C@H]([C@@H]4[C@H]1OC(=O)[C@H]4C)[C@@H]23 +471309,CC[C@@H]1[C@H]2CCCCN3C(=O)C[C@H]([C@@H]4[C@H]1OC(=O)[C@H]4C)[C@@H]23,292.19072,[M+H]+,60.0,val,CC[C@@H]1[C@H]2CCCCN3C(=O)C[C@H]([C@@H]4[C@H]1OC(=O)[C@H]4C)[C@@H]23 +471310,CC[C@@H]1[C@H]2CCCCN3C(=O)C[C@H]([C@@H]4[C@H]1OC(=O)[C@H]4C)[C@@H]23,292.19072,[M+H]+,20.0,val,CC[C@@H]1[C@H]2CCCCN3C(=O)C[C@H]([C@@H]4[C@H]1OC(=O)[C@H]4C)[C@@H]23 +471311,CC[C@@H]1[C@H]2CCCCN3C(=O)C[C@H]([C@@H]4[C@H]1OC(=O)[C@H]4C)[C@@H]23,292.19072,[M+H]+,60.0,val,CC[C@@H]1[C@H]2CCCCN3C(=O)C[C@H]([C@@H]4[C@H]1OC(=O)[C@H]4C)[C@@H]23 +471312,CC[C@@H]1[C@H]2CCCCN3C(=O)C[C@H]([C@@H]4[C@H]1OC(=O)[C@H]4C)[C@@H]23,292.19072,[M+H]+,20.0,val,CC[C@@H]1[C@H]2CCCCN3C(=O)C[C@H]([C@@H]4[C@H]1OC(=O)[C@H]4C)[C@@H]23 +471313,CC(C)CC(NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)O,290.17617,[M-H]-,20.0,val,CC(C)CC(NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)O +471314,CC(C)CC(NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)O,290.17617,[M-H]-,20.0,val,CC(C)CC(NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)O +471315,CC(C)CC(NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)O,290.17617,[M-H]-,60.0,val,CC(C)CC(NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)O +471316,CC(C)CC(NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)O,290.17617,[M-H]-,30.0,val,CC(C)CC(NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)O +471317,CC(C)CC(NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)O,290.17617,[M-H]-,20.0,val,CC(C)CC(NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)O +471318,CC(C)CC(NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)O,292.19072,[M+H]+,20.0,val,CC(C)CC(NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)O +471319,CC(C)CC(NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)O,292.19072,[M+H]+,20.0,val,CC(C)CC(NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)O +471320,CC(C)CC(NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)O,292.19072,[M+H]+,60.0,val,CC(C)CC(NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)O +471321,CC(C)CC(NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)O,292.19072,[M+H]+,15.0,val,CC(C)CC(NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)O +471322,CC(C)CC(NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)O,292.19072,[M+H]+,20.0,val,CC(C)CC(NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)O +471323,Cc1c(C)cc(S(=O)(=O)CC(=O)NC2CCCCCC2)cc1,324.16279,[M+H]+,20.0,val,Cc1ccc(S(=O)(=O)CC(=O)NC2CCCCCC2)cc1C +471324,Cc1c(C)cc(S(=O)(=O)CC(=O)NC2CCCCCC2)cc1,324.16279,[M+H]+,20.0,val,Cc1ccc(S(=O)(=O)CC(=O)NC2CCCCCC2)cc1C +471325,Cc1c(C)cc(S(=O)(=O)CC(=O)NC2CCCCCC2)cc1,324.16279,[M+H]+,30.0,val,Cc1ccc(S(=O)(=O)CC(=O)NC2CCCCCC2)cc1C +471326,Cc1c(C)cc(S(=O)(=O)CC(=O)NC2CCCCCC2)cc1,324.16279,[M+H]+,60.0,val,Cc1ccc(S(=O)(=O)CC(=O)NC2CCCCCC2)cc1C +471327,Cc1c(C)cc(S(=O)(=O)CC(=O)NC2CCCCCC2)cc1,324.16279,[M+H]+,15.0,val,Cc1ccc(S(=O)(=O)CC(=O)NC2CCCCCC2)cc1C +471328,Cc1c(C)cc(S(=O)(=O)CC(=O)NC2CCCCCC2)cc1,324.16279,[M+H]+,20.0,val,Cc1ccc(S(=O)(=O)CC(=O)NC2CCCCCC2)cc1C +471329,Cc1c(C)cc(S(=O)(=O)CC(=O)NC2CCCCCC2)cc1,324.16279,[M+H]+,60.0,val,Cc1ccc(S(=O)(=O)CC(=O)NC2CCCCCC2)cc1C +471330,Cc1c(C)cc(S(=O)(=O)CC(=O)NC2CCCCCC2)cc1,324.16279,[M+H]+,20.0,val,Cc1ccc(S(=O)(=O)CC(=O)NC2CCCCCC2)cc1C +471331,CS(=O)(=O)CCC(=O)N1CCC(CCc2ccccc2)CC1,324.16279,[M+H]+,20.0,val,CS(=O)(=O)CCC(=O)N1CCC(CCc2ccccc2)CC1 +471332,CS(=O)(=O)CCC(=O)N1CCC(CCc2ccccc2)CC1,324.16279,[M+H]+,20.0,val,CS(=O)(=O)CCC(=O)N1CCC(CCc2ccccc2)CC1 +471333,CS(=O)(=O)CCC(=O)N1CCC(CCc2ccccc2)CC1,324.16279,[M+H]+,60.0,val,CS(=O)(=O)CCC(=O)N1CCC(CCc2ccccc2)CC1 +471334,CS(=O)(=O)CCC(=O)N1CCC(CCc2ccccc2)CC1,324.16279,[M+H]+,30.0,val,CS(=O)(=O)CCC(=O)N1CCC(CCc2ccccc2)CC1 +471335,CS(=O)(=O)CCC(=O)N1CCC(CCc2ccccc2)CC1,324.16279,[M+H]+,20.0,val,CS(=O)(=O)CCC(=O)N1CCC(CCc2ccccc2)CC1 +471336,CS(=O)(=O)CCC(=O)N1CCC(CCc2ccccc2)CC1,324.16279,[M+H]+,60.0,val,CS(=O)(=O)CCC(=O)N1CCC(CCc2ccccc2)CC1 +471337,CS(=O)(=O)CCC(=O)N1CCC(CCc2ccccc2)CC1,324.16279,[M+H]+,30.0,val,CS(=O)(=O)CCC(=O)N1CCC(CCc2ccccc2)CC1 +471338,CS(=O)(=O)CCC(=O)N1CCC(CCc2ccccc2)CC1,324.16279,[M+H]+,20.0,val,CS(=O)(=O)CCC(=O)N1CCC(CCc2ccccc2)CC1 +471339,CCc1c(C)sc(NC(=O)C2C(C)(C)C2(C)C)c1C(=O)OC,324.16279,[M+H]+,20.0,val,CCc1c(C)sc(NC(=O)C2C(C)(C)C2(C)C)c1C(=O)OC +471340,CCc1c(C)sc(NC(=O)C2C(C)(C)C2(C)C)c1C(=O)OC,324.16279,[M+H]+,20.0,val,CCc1c(C)sc(NC(=O)C2C(C)(C)C2(C)C)c1C(=O)OC +471341,CCc1c(C)sc(NC(=O)C2C(C)(C)C2(C)C)c1C(=O)OC,324.16279,[M+H]+,60.0,val,CCc1c(C)sc(NC(=O)C2C(C)(C)C2(C)C)c1C(=O)OC +471342,CCc1c(C)sc(NC(=O)C2C(C)(C)C2(C)C)c1C(=O)OC,324.16279,[M+H]+,15.0,val,CCc1c(C)sc(NC(=O)C2C(C)(C)C2(C)C)c1C(=O)OC +471343,CCc1c(C)sc(NC(=O)C2C(C)(C)C2(C)C)c1C(=O)OC,324.16279,[M+H]+,20.0,val,CCc1c(C)sc(NC(=O)C2C(C)(C)C2(C)C)c1C(=O)OC +471344,CCOC(=O)c1cc(C(C)C)sc1NC(=O)C1CCCCC1,324.16279,[M+H]+,20.0,val,CCOC(=O)c1cc(C(C)C)sc1NC(=O)C1CCCCC1 +471345,CCOC(=O)c1cc(C(C)C)sc1NC(=O)C1CCCCC1,324.16279,[M+H]+,20.0,val,CCOC(=O)c1cc(C(C)C)sc1NC(=O)C1CCCCC1 +471346,CCOC(=O)c1cc(C(C)C)sc1NC(=O)C1CCCCC1,324.16279,[M+H]+,30.0,val,CCOC(=O)c1cc(C(C)C)sc1NC(=O)C1CCCCC1 +471347,CCOC(=O)c1cc(C(C)C)sc1NC(=O)C1CCCCC1,324.16279,[M+H]+,15.0,val,CCOC(=O)c1cc(C(C)C)sc1NC(=O)C1CCCCC1 +471348,CCOC(=O)c1cc(C(C)C)sc1NC(=O)C1CCCCC1,324.16279,[M+H]+,60.0,val,CCOC(=O)c1cc(C(C)C)sc1NC(=O)C1CCCCC1 +471349,CCOC(=O)c1cc(C(C)C)sc1NC(=O)C1CCCCC1,324.16279,[M+H]+,20.0,val,CCOC(=O)c1cc(C(C)C)sc1NC(=O)C1CCCCC1 +471350,CCOC(=O)c1cc(C(C)C)sc1NC(=O)C1CCCCC1,324.16279,[M+H]+,45.0,val,CCOC(=O)c1cc(C(C)C)sc1NC(=O)C1CCCCC1 +471351,CCOC(=O)c1cc(C(C)C)sc1NC(=O)C1CCCCC1,324.16279,[M+H]+,20.0,val,CCOC(=O)c1cc(C(C)C)sc1NC(=O)C1CCCCC1 +471352,CCOC(=O)c1cc(C(C)C)sc1NC(=O)C1CCCCC1,324.16279,[M+H]+,60.0,val,CCOC(=O)c1cc(C(C)C)sc1NC(=O)C1CCCCC1 +471353,CCOc1ccc(CC(=O)NCC2(OC)CCSCC2)cc1,324.16279,[M+H]+,20.0,val,CCOc1ccc(CC(=O)NCC2(OC)CCSCC2)cc1 +471354,CCOc1ccc(CC(=O)NCC2(OC)CCSCC2)cc1,324.16279,[M+H]+,20.0,val,CCOc1ccc(CC(=O)NCC2(OC)CCSCC2)cc1 +471355,CCOc1ccc(CC(=O)NCC2(OC)CCSCC2)cc1,324.16279,[M+H]+,60.0,val,CCOc1ccc(CC(=O)NCC2(OC)CCSCC2)cc1 +471356,CCOc1ccc(CC(=O)NCC2(OC)CCSCC2)cc1,324.16279,[M+H]+,15.0,val,CCOc1ccc(CC(=O)NCC2(OC)CCSCC2)cc1 +471357,CCOc1ccc(CC(=O)NCC2(OC)CCSCC2)cc1,324.16279,[M+H]+,20.0,val,CCOc1ccc(CC(=O)NCC2(OC)CCSCC2)cc1 +471358,O=S(=O)(NCC1CCCO1)c1ccc(C2CCCCC2)cc1,324.16279,[M+H]+,20.0,val,O=S(=O)(NCC1CCCO1)c1ccc(C2CCCCC2)cc1 +471359,O=S(=O)(NCC1CCCO1)c1ccc(C2CCCCC2)cc1,324.16279,[M+H]+,20.0,val,O=S(=O)(NCC1CCCO1)c1ccc(C2CCCCC2)cc1 +471360,O=S(=O)(NCC1CCCO1)c1ccc(C2CCCCC2)cc1,324.16279,[M+H]+,60.0,val,O=S(=O)(NCC1CCCO1)c1ccc(C2CCCCC2)cc1 +471361,O=S(=O)(NCC1CCCO1)c1ccc(C2CCCCC2)cc1,324.16279,[M+H]+,30.0,val,O=S(=O)(NCC1CCCO1)c1ccc(C2CCCCC2)cc1 +471362,O=S(=O)(NCC1CCCO1)c1ccc(C2CCCCC2)cc1,324.16279,[M+H]+,20.0,val,O=S(=O)(NCC1CCCO1)c1ccc(C2CCCCC2)cc1 +471363,O=S(=O)(NCC1CCCO1)c1ccc(C2CCCCC2)cc1,324.16279,[M+H]+,30.0,val,O=S(=O)(NCC1CCCO1)c1ccc(C2CCCCC2)cc1 +471364,O=S(=O)(NCC1CCCO1)c1ccc(C2CCCCC2)cc1,324.16279,[M+H]+,20.0,val,O=S(=O)(NCC1CCCO1)c1ccc(C2CCCCC2)cc1 +471365,O=S(=O)(NCC1CCCO1)c1ccc(C2CCCCC2)cc1,324.16279,[M+H]+,60.0,val,O=S(=O)(NCC1CCCO1)c1ccc(C2CCCCC2)cc1 +471366,C=C[C@@H](C)[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)OC(C)(C)C,362.13965,[M+Na]+,20.0,val,C=C[C@@H](C)[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)OC(C)(C)C +471367,C=C[C@@H](C)[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)OC(C)(C)C,362.13965,[M+Na]+,20.0,val,C=C[C@@H](C)[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)OC(C)(C)C +471368,C=C[C@@H](C)[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)OC(C)(C)C,362.13965,[M+Na]+,60.0,val,C=C[C@@H](C)[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)OC(C)(C)C +471369,C=C[C@@H](C)[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)OC(C)(C)C,362.13965,[M+Na]+,15.0,val,C=C[C@@H](C)[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)OC(C)(C)C +471370,C=C[C@@H](C)[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)OC(C)(C)C,362.13965,[M+Na]+,20.0,val,C=C[C@@H](C)[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)OC(C)(C)C +471371,CC(C)COC(=O)N1CCC(S(=O)(=O)Cc2ccccc2)CC1,340.1577,[M+H]+,20.0,val,CC(C)COC(=O)N1CCC(S(=O)(=O)Cc2ccccc2)CC1 +471372,CC(C)COC(=O)N1CCC(S(=O)(=O)Cc2ccccc2)CC1,340.1577,[M+H]+,20.0,val,CC(C)COC(=O)N1CCC(S(=O)(=O)Cc2ccccc2)CC1 +471373,CC(C)COC(=O)N1CCC(S(=O)(=O)Cc2ccccc2)CC1,340.1577,[M+H]+,60.0,val,CC(C)COC(=O)N1CCC(S(=O)(=O)Cc2ccccc2)CC1 +471374,CC(C)COC(=O)N1CCC(S(=O)(=O)Cc2ccccc2)CC1,340.1577,[M+H]+,15.0,val,CC(C)COC(=O)N1CCC(S(=O)(=O)Cc2ccccc2)CC1 +471375,CC(C)COC(=O)N1CCC(S(=O)(=O)Cc2ccccc2)CC1,340.1577,[M+H]+,20.0,val,CC(C)COC(=O)N1CCC(S(=O)(=O)Cc2ccccc2)CC1 +471376,CN(c1ncc(Cl)cn1)C1CCN(C(=O)C2CCN(S(C)(=O)=O)CC2)CC1,450.11389,[M+Cl]-,20.0,val,CN(c1ncc(Cl)cn1)C1CCN(C(=O)C2CCN(S(C)(=O)=O)CC2)CC1 +471377,CN(c1ncc(Cl)cn1)C1CCN(C(=O)C2CCN(S(C)(=O)=O)CC2)CC1,450.11389,[M+Cl]-,15.0,val,CN(c1ncc(Cl)cn1)C1CCN(C(=O)C2CCN(S(C)(=O)=O)CC2)CC1 +471378,CN(c1ncc(Cl)cn1)C1CCN(C(=O)C2CCN(S(C)(=O)=O)CC2)CC1,460.14269,[M+FA]-,20.0,val,CN(c1ncc(Cl)cn1)C1CCN(C(=O)C2CCN(S(C)(=O)=O)CC2)CC1 +471379,CN(c1ncc(Cl)cn1)C1CCN(C(=O)C2CCN(S(C)(=O)=O)CC2)CC1,460.14269,[M+FA]-,20.0,val,CN(c1ncc(Cl)cn1)C1CCN(C(=O)C2CCN(S(C)(=O)=O)CC2)CC1 +471380,CN(c1ncc(Cl)cn1)C1CCN(C(=O)C2CCN(S(C)(=O)=O)CC2)CC1,460.14269,[M+FA]-,60.0,val,CN(c1ncc(Cl)cn1)C1CCN(C(=O)C2CCN(S(C)(=O)=O)CC2)CC1 +471381,CN(c1ncc(Cl)cn1)C1CCN(C(=O)C2CCN(S(C)(=O)=O)CC2)CC1,460.14269,[M+FA]-,15.0,val,CN(c1ncc(Cl)cn1)C1CCN(C(=O)C2CCN(S(C)(=O)=O)CC2)CC1 +471382,CN(c1ncc(Cl)cn1)C1CCN(C(=O)C2CCN(S(C)(=O)=O)CC2)CC1,460.14269,[M+FA]-,20.0,val,CN(c1ncc(Cl)cn1)C1CCN(C(=O)C2CCN(S(C)(=O)=O)CC2)CC1 +471383,CN(c1ncc(Cl)cn1)C1CCN(C(=O)C2CCN(S(C)(=O)=O)CC2)CC1,460.14269,[M+FA]-,20.0,val,CN(c1ncc(Cl)cn1)C1CCN(C(=O)C2CCN(S(C)(=O)=O)CC2)CC1 +471384,CN(c1ncc(Cl)cn1)C1CCN(C(=O)C2CCN(S(C)(=O)=O)CC2)CC1,460.14269,[M+FA]-,15.0,val,CN(c1ncc(Cl)cn1)C1CCN(C(=O)C2CCN(S(C)(=O)=O)CC2)CC1 +471385,CN(c1ncc(Cl)cn1)C1CCN(C(=O)C2CCN(S(C)(=O)=O)CC2)CC1,460.14269,[M+FA]-,60.0,val,CN(c1ncc(Cl)cn1)C1CCN(C(=O)C2CCN(S(C)(=O)=O)CC2)CC1 +471386,CN(c1ncc(Cl)cn1)C1CCN(C(=O)C2CCN(S(C)(=O)=O)CC2)CC1,416.15176,[M+H]+,20.0,val,CN(c1ncc(Cl)cn1)C1CCN(C(=O)C2CCN(S(C)(=O)=O)CC2)CC1 +471387,CN(c1ncc(Cl)cn1)C1CCN(C(=O)C2CCN(S(C)(=O)=O)CC2)CC1,416.15176,[M+H]+,20.0,val,CN(c1ncc(Cl)cn1)C1CCN(C(=O)C2CCN(S(C)(=O)=O)CC2)CC1 +471388,CN(c1ncc(Cl)cn1)C1CCN(C(=O)C2CCN(S(C)(=O)=O)CC2)CC1,416.15176,[M+H]+,60.0,val,CN(c1ncc(Cl)cn1)C1CCN(C(=O)C2CCN(S(C)(=O)=O)CC2)CC1 +471389,CN(c1ncc(Cl)cn1)C1CCN(C(=O)C2CCN(S(C)(=O)=O)CC2)CC1,416.15176,[M+H]+,30.0,val,CN(c1ncc(Cl)cn1)C1CCN(C(=O)C2CCN(S(C)(=O)=O)CC2)CC1 +471390,CN(c1ncc(Cl)cn1)C1CCN(C(=O)C2CCN(S(C)(=O)=O)CC2)CC1,416.15176,[M+H]+,20.0,val,CN(c1ncc(Cl)cn1)C1CCN(C(=O)C2CCN(S(C)(=O)=O)CC2)CC1 +471391,Clc1ccc(CCCOCCCN2CCCCC2)cc1,296.17757,[M+H]+,20.0,val,Clc1ccc(CCCOCCCN2CCCCC2)cc1 +471392,Clc1ccc(CCCOCCCN2CCCCC2)cc1,296.17757,[M+H]+,20.0,val,Clc1ccc(CCCOCCCN2CCCCC2)cc1 +471393,Clc1ccc(CCCOCCCN2CCCCC2)cc1,296.17757,[M+H]+,60.0,val,Clc1ccc(CCCOCCCN2CCCCC2)cc1 +471394,Clc1ccc(CCCOCCCN2CCCCC2)cc1,296.17757,[M+H]+,20.0,val,Clc1ccc(CCCOCCCN2CCCCC2)cc1 +471395,Clc1ccc(CCCOCCCN2CCCCC2)cc1,296.17757,[M+H]+,45.0,val,Clc1ccc(CCCOCCCN2CCCCC2)cc1 +471396,Clc1ccc(CCCOCCCN2CCCCC2)cc1,296.17757,[M+H]+,60.0,val,Clc1ccc(CCCOCCCN2CCCCC2)cc1 +471397,Clc1ccc(CCCOCCCN2CCCCC2)cc1,296.17757,[M+H]+,20.0,val,Clc1ccc(CCCOCCCN2CCCCC2)cc1 +471398,Clc1ccc(CCCOCCCN2CCCCC2)cc1,296.17757,[M+H]+,45.0,val,Clc1ccc(CCCOCCCN2CCCCC2)cc1 +471399,Clc1ccc(CCCOCCCN2CCCCC2)cc1,296.17757,[M+H]+,20.0,val,Clc1ccc(CCCOCCCN2CCCCC2)cc1 +471400,Clc1ccc(CCCOCCCN2CCCCC2)cc1,296.17757,[M+H]+,20.0,val,Clc1ccc(CCCOCCCN2CCCCC2)cc1 +471401,Clc1ccc(CCCOCCCN2CCCCC2)cc1,296.17757,[M+H]+,60.0,val,Clc1ccc(CCCOCCCN2CCCCC2)cc1 +471402,Clc1ccc(CCCOCCCN2CCCCC2)cc1,296.17757,[M+H]+,20.0,val,Clc1ccc(CCCOCCCN2CCCCC2)cc1 +471403,Clc1ccc(CCCOCCCN2CCCCC2)cc1,296.17757,[M+H]+,45.0,val,Clc1ccc(CCCOCCCN2CCCCC2)cc1 +471404,Clc1ccc(CCCOCCCN2CCCCC2)cc1,296.17757,[M+H]+,60.0,val,Clc1ccc(CCCOCCCN2CCCCC2)cc1 +471405,Clc1ccc(CCCOCCCN2CCCCC2)cc1,296.17757,[M+H]+,20.0,val,Clc1ccc(CCCOCCCN2CCCCC2)cc1 +471406,Clc1ccc(CCCOCCCN2CCCCC2)cc1,296.17757,[M+H]+,45.0,val,Clc1ccc(CCCOCCCN2CCCCC2)cc1 +471407,Clc1ccc(CCCOCCCN2CCCCC2)cc1,296.17757,[M+H]+,20.0,val,Clc1ccc(CCCOCCCN2CCCCC2)cc1 +471408,Clc1ccc(CCCOCCCN2CCCCC2)cc1,296.17757,[M+H]+,20.0,val,Clc1ccc(CCCOCCCN2CCCCC2)cc1 +471409,Clc1ccc(CCCOCCCN2CCCCC2)cc1,296.17757,[M+H]+,60.0,val,Clc1ccc(CCCOCCCN2CCCCC2)cc1 +471410,Clc1ccc(CCCOCCCN2CCCCC2)cc1,296.17757,[M+H]+,20.0,val,Clc1ccc(CCCOCCCN2CCCCC2)cc1 +471411,Clc1ccc(CCCOCCCN2CCCCC2)cc1,296.17757,[M+H]+,45.0,val,Clc1ccc(CCCOCCCN2CCCCC2)cc1 +471412,Clc1ccc(CCCOCCCN2CCCCC2)cc1,296.17757,[M+H]+,60.0,val,Clc1ccc(CCCOCCCN2CCCCC2)cc1 +471413,Clc1ccc(CCCOCCCN2CCCCC2)cc1,296.17757,[M+H]+,20.0,val,Clc1ccc(CCCOCCCN2CCCCC2)cc1 +471414,Clc1ccc(CCCOCCCN2CCCCC2)cc1,296.17757,[M+H]+,45.0,val,Clc1ccc(CCCOCCCN2CCCCC2)cc1 +471415,CCC(NC(=O)C1CCCN(S(C)(=O)=O)C1)c1ccc(C)cc1,337.15914,[M-H]-,20.0,val,CCC(NC(=O)C1CCCN(S(C)(=O)=O)C1)c1ccc(C)cc1 +471416,CCC(NC(=O)C1CCCN(S(C)(=O)=O)C1)c1ccc(C)cc1,337.15914,[M-H]-,20.0,val,CCC(NC(=O)C1CCCN(S(C)(=O)=O)C1)c1ccc(C)cc1 +471417,CCC(NC(=O)C1CCCN(S(C)(=O)=O)C1)c1ccc(C)cc1,337.15914,[M-H]-,60.0,val,CCC(NC(=O)C1CCCN(S(C)(=O)=O)C1)c1ccc(C)cc1 +471418,CCC(NC(=O)C1CCCN(S(C)(=O)=O)C1)c1ccc(C)cc1,337.15914,[M-H]-,30.0,val,CCC(NC(=O)C1CCCN(S(C)(=O)=O)C1)c1ccc(C)cc1 +471419,CCC(NC(=O)C1CCCN(S(C)(=O)=O)C1)c1ccc(C)cc1,337.15914,[M-H]-,20.0,val,CCC(NC(=O)C1CCCN(S(C)(=O)=O)C1)c1ccc(C)cc1 +471420,CCC(NC(=O)C1CCCN(S(C)(=O)=O)C1)c1ccc(C)cc1,373.13581,[M+Cl]-,20.0,val,CCC(NC(=O)C1CCCN(S(C)(=O)=O)C1)c1ccc(C)cc1 +471421,CCC(NC(=O)C1CCCN(S(C)(=O)=O)C1)c1ccc(C)cc1,373.13581,[M+Cl]-,60.0,val,CCC(NC(=O)C1CCCN(S(C)(=O)=O)C1)c1ccc(C)cc1 +471422,CCC(NC(=O)C1CCCN(S(C)(=O)=O)C1)c1ccc(C)cc1,373.13581,[M+Cl]-,20.0,val,CCC(NC(=O)C1CCCN(S(C)(=O)=O)C1)c1ccc(C)cc1 +471423,CCC(NC(=O)C1CCCN(S(C)(=O)=O)C1)c1ccc(C)cc1,383.16462,[M+FA]-,20.0,val,CCC(NC(=O)C1CCCN(S(C)(=O)=O)C1)c1ccc(C)cc1 +471424,CCC(NC(=O)C1CCCN(S(C)(=O)=O)C1)c1ccc(C)cc1,383.16462,[M+FA]-,20.0,val,CCC(NC(=O)C1CCCN(S(C)(=O)=O)C1)c1ccc(C)cc1 +471425,CCC(NC(=O)C1CCCN(S(C)(=O)=O)C1)c1ccc(C)cc1,383.16462,[M+FA]-,60.0,val,CCC(NC(=O)C1CCCN(S(C)(=O)=O)C1)c1ccc(C)cc1 +471426,CCC(NC(=O)C1CCCN(S(C)(=O)=O)C1)c1ccc(C)cc1,383.16462,[M+FA]-,15.0,val,CCC(NC(=O)C1CCCN(S(C)(=O)=O)C1)c1ccc(C)cc1 +471427,CCC(NC(=O)C1CCCN(S(C)(=O)=O)C1)c1ccc(C)cc1,383.16462,[M+FA]-,20.0,val,CCC(NC(=O)C1CCCN(S(C)(=O)=O)C1)c1ccc(C)cc1 +471428,CCC(NC(=O)C1CCCN(S(C)(=O)=O)C1)c1ccc(C)cc1,383.16462,[M+FA]-,60.0,val,CCC(NC(=O)C1CCCN(S(C)(=O)=O)C1)c1ccc(C)cc1 +471429,CCC(NC(=O)C1CCCN(S(C)(=O)=O)C1)c1ccc(C)cc1,383.16462,[M+FA]-,15.0,val,CCC(NC(=O)C1CCCN(S(C)(=O)=O)C1)c1ccc(C)cc1 +471430,CCC(NC(=O)C1CCCN(S(C)(=O)=O)C1)c1ccc(C)cc1,383.16462,[M+FA]-,20.0,val,CCC(NC(=O)C1CCCN(S(C)(=O)=O)C1)c1ccc(C)cc1 +471431,CCC(NC(=O)C1CCCN(S(C)(=O)=O)C1)c1ccc(C)cc1,339.17369,[M+H]+,20.0,val,CCC(NC(=O)C1CCCN(S(C)(=O)=O)C1)c1ccc(C)cc1 +471432,CCC(NC(=O)C1CCCN(S(C)(=O)=O)C1)c1ccc(C)cc1,339.17369,[M+H]+,20.0,val,CCC(NC(=O)C1CCCN(S(C)(=O)=O)C1)c1ccc(C)cc1 +471433,CCC(NC(=O)C1CCCN(S(C)(=O)=O)C1)c1ccc(C)cc1,339.17369,[M+H]+,60.0,val,CCC(NC(=O)C1CCCN(S(C)(=O)=O)C1)c1ccc(C)cc1 +471434,CCC(NC(=O)C1CCCN(S(C)(=O)=O)C1)c1ccc(C)cc1,339.17369,[M+H]+,15.0,val,CCC(NC(=O)C1CCCN(S(C)(=O)=O)C1)c1ccc(C)cc1 +471435,CCC(NC(=O)C1CCCN(S(C)(=O)=O)C1)c1ccc(C)cc1,339.17369,[M+H]+,20.0,val,CCC(NC(=O)C1CCCN(S(C)(=O)=O)C1)c1ccc(C)cc1 +471436,CCC(NC(=O)C1CCCN(S(C)(=O)=O)C1)c1ccc(C)cc1,361.15563,[M+Na]+,20.0,val,CCC(NC(=O)C1CCCN(S(C)(=O)=O)C1)c1ccc(C)cc1 +471437,CCC(NC(=O)C1CCCN(S(C)(=O)=O)C1)c1ccc(C)cc1,361.15563,[M+Na]+,20.0,val,CCC(NC(=O)C1CCCN(S(C)(=O)=O)C1)c1ccc(C)cc1 +471438,CN(CCO)S(=O)(=O)c1ccccc1CNC1CCC12CCC2,339.17369,[M+H]+,20.0,val,CN(CCO)S(=O)(=O)c1ccccc1CNC1CCC12CCC2 +471439,CN(CCO)S(=O)(=O)c1ccccc1CNC1CCC12CCC2,339.17369,[M+H]+,20.0,val,CN(CCO)S(=O)(=O)c1ccccc1CNC1CCC12CCC2 +471440,CN(CCO)S(=O)(=O)c1ccccc1CNC1CCC12CCC2,339.17369,[M+H]+,60.0,val,CN(CCO)S(=O)(=O)c1ccccc1CNC1CCC12CCC2 +471441,CN(CCO)S(=O)(=O)c1ccccc1CNC1CCC12CCC2,339.17369,[M+H]+,30.0,val,CN(CCO)S(=O)(=O)c1ccccc1CNC1CCC12CCC2 +471442,CN(CCO)S(=O)(=O)c1ccccc1CNC1CCC12CCC2,339.17369,[M+H]+,20.0,val,CN(CCO)S(=O)(=O)c1ccccc1CNC1CCC12CCC2 +471443,CCN(CC)S(=O)(=O)c1ccc(C(=O)NC2CCCCC2)cc1,337.15914,[M-H]-,20.0,val,CCN(CC)S(=O)(=O)c1ccc(C(=O)NC2CCCCC2)cc1 +471444,CCN(CC)S(=O)(=O)c1ccc(C(=O)NC2CCCCC2)cc1,337.15914,[M-H]-,20.0,val,CCN(CC)S(=O)(=O)c1ccc(C(=O)NC2CCCCC2)cc1 +471445,CCN(CC)S(=O)(=O)c1ccc(C(=O)NC2CCCCC2)cc1,337.15914,[M-H]-,45.0,val,CCN(CC)S(=O)(=O)c1ccc(C(=O)NC2CCCCC2)cc1 +471446,CCN(CC)S(=O)(=O)c1ccc(C(=O)NC2CCCCC2)cc1,337.15914,[M-H]-,60.0,val,CCN(CC)S(=O)(=O)c1ccc(C(=O)NC2CCCCC2)cc1 +471447,CCN(CC)S(=O)(=O)c1ccc(C(=O)NC2CCCCC2)cc1,337.15914,[M-H]-,20.0,val,CCN(CC)S(=O)(=O)c1ccc(C(=O)NC2CCCCC2)cc1 +471448,CCN(CC)S(=O)(=O)c1ccc(C(=O)NC2CCCCC2)cc1,383.16462,[M+FA]-,20.0,val,CCN(CC)S(=O)(=O)c1ccc(C(=O)NC2CCCCC2)cc1 +471449,CCN(CC)S(=O)(=O)c1ccc(C(=O)NC2CCCCC2)cc1,383.16462,[M+FA]-,20.0,val,CCN(CC)S(=O)(=O)c1ccc(C(=O)NC2CCCCC2)cc1 +471450,CCN(CC)S(=O)(=O)c1ccc(C(=O)NC2CCCCC2)cc1,383.16462,[M+FA]-,60.0,val,CCN(CC)S(=O)(=O)c1ccc(C(=O)NC2CCCCC2)cc1 +471451,CCN(CC)S(=O)(=O)c1ccc(C(=O)NC2CCCCC2)cc1,383.16462,[M+FA]-,15.0,val,CCN(CC)S(=O)(=O)c1ccc(C(=O)NC2CCCCC2)cc1 +471452,CCN(CC)S(=O)(=O)c1ccc(C(=O)NC2CCCCC2)cc1,383.16462,[M+FA]-,20.0,val,CCN(CC)S(=O)(=O)c1ccc(C(=O)NC2CCCCC2)cc1 +471453,CCN(CC)S(=O)(=O)c1ccc(C(=O)NC2CCCCC2)cc1,383.16462,[M+FA]-,15.0,val,CCN(CC)S(=O)(=O)c1ccc(C(=O)NC2CCCCC2)cc1 +471454,CCN(CC)S(=O)(=O)c1ccc(C(=O)NC2CCCCC2)cc1,383.16462,[M+FA]-,20.0,val,CCN(CC)S(=O)(=O)c1ccc(C(=O)NC2CCCCC2)cc1 +471455,CCN(CC)S(=O)(=O)c1ccc(C(=O)NC2CCCCC2)cc1,383.16462,[M+FA]-,60.0,val,CCN(CC)S(=O)(=O)c1ccc(C(=O)NC2CCCCC2)cc1 +471456,CC(NC(=O)CN(C1CCCCC1)S(C)(=O)=O)c1ccccc1,337.15914,[M-H]-,20.0,val,CC(NC(=O)CN(C1CCCCC1)S(C)(=O)=O)c1ccccc1 +471457,CC(NC(=O)CN(C1CCCCC1)S(C)(=O)=O)c1ccccc1,337.15914,[M-H]-,20.0,val,CC(NC(=O)CN(C1CCCCC1)S(C)(=O)=O)c1ccccc1 +471458,CC(NC(=O)CN(C1CCCCC1)S(C)(=O)=O)c1ccccc1,337.15914,[M-H]-,60.0,val,CC(NC(=O)CN(C1CCCCC1)S(C)(=O)=O)c1ccccc1 +471459,CC(NC(=O)CN(C1CCCCC1)S(C)(=O)=O)c1ccccc1,337.15914,[M-H]-,30.0,val,CC(NC(=O)CN(C1CCCCC1)S(C)(=O)=O)c1ccccc1 +471460,CC(NC(=O)CN(C1CCCCC1)S(C)(=O)=O)c1ccccc1,337.15914,[M-H]-,20.0,val,CC(NC(=O)CN(C1CCCCC1)S(C)(=O)=O)c1ccccc1 +471461,CC(NC(=O)CN(C1CCCCC1)S(C)(=O)=O)c1ccccc1,337.15914,[M-H]-,30.0,val,CC(NC(=O)CN(C1CCCCC1)S(C)(=O)=O)c1ccccc1 +471462,CC(NC(=O)CN(C1CCCCC1)S(C)(=O)=O)c1ccccc1,337.15914,[M-H]-,20.0,val,CC(NC(=O)CN(C1CCCCC1)S(C)(=O)=O)c1ccccc1 +471463,CC(NC(=O)CN(C1CCCCC1)S(C)(=O)=O)c1ccccc1,337.15914,[M-H]-,60.0,val,CC(NC(=O)CN(C1CCCCC1)S(C)(=O)=O)c1ccccc1 +471464,CC(NC(=O)CN(C1CCCCC1)S(C)(=O)=O)c1ccccc1,373.13581,[M+Cl]-,20.0,val,CC(NC(=O)CN(C1CCCCC1)S(C)(=O)=O)c1ccccc1 +471465,CC(NC(=O)CN(C1CCCCC1)S(C)(=O)=O)c1ccccc1,373.13581,[M+Cl]-,20.0,val,CC(NC(=O)CN(C1CCCCC1)S(C)(=O)=O)c1ccccc1 +471466,CC(NC(=O)CN(C1CCCCC1)S(C)(=O)=O)c1ccccc1,373.13581,[M+Cl]-,60.0,val,CC(NC(=O)CN(C1CCCCC1)S(C)(=O)=O)c1ccccc1 +471467,CC(NC(=O)CN(C1CCCCC1)S(C)(=O)=O)c1ccccc1,373.13581,[M+Cl]-,15.0,val,CC(NC(=O)CN(C1CCCCC1)S(C)(=O)=O)c1ccccc1 +471468,CC(NC(=O)CN(C1CCCCC1)S(C)(=O)=O)c1ccccc1,383.16462,[M+FA]-,20.0,val,CC(NC(=O)CN(C1CCCCC1)S(C)(=O)=O)c1ccccc1 +471469,CC(NC(=O)CN(C1CCCCC1)S(C)(=O)=O)c1ccccc1,383.16462,[M+FA]-,20.0,val,CC(NC(=O)CN(C1CCCCC1)S(C)(=O)=O)c1ccccc1 +471470,CC(NC(=O)CN(C1CCCCC1)S(C)(=O)=O)c1ccccc1,383.16462,[M+FA]-,60.0,val,CC(NC(=O)CN(C1CCCCC1)S(C)(=O)=O)c1ccccc1 +471471,CC(NC(=O)CN(C1CCCCC1)S(C)(=O)=O)c1ccccc1,383.16462,[M+FA]-,15.0,val,CC(NC(=O)CN(C1CCCCC1)S(C)(=O)=O)c1ccccc1 +471472,CC(NC(=O)CN(C1CCCCC1)S(C)(=O)=O)c1ccccc1,383.16462,[M+FA]-,20.0,val,CC(NC(=O)CN(C1CCCCC1)S(C)(=O)=O)c1ccccc1 +471473,CC(NC(=O)CN(C1CCCCC1)S(C)(=O)=O)c1ccccc1,383.16462,[M+FA]-,15.0,val,CC(NC(=O)CN(C1CCCCC1)S(C)(=O)=O)c1ccccc1 +471474,CC(NC(=O)CN(C1CCCCC1)S(C)(=O)=O)c1ccccc1,383.16462,[M+FA]-,60.0,val,CC(NC(=O)CN(C1CCCCC1)S(C)(=O)=O)c1ccccc1 +471475,CC(NC(=O)CN(C1CCCCC1)S(C)(=O)=O)c1ccccc1,383.16462,[M+FA]-,20.0,val,CC(NC(=O)CN(C1CCCCC1)S(C)(=O)=O)c1ccccc1 +471476,Cc1ccc(C)c(NC(=O)CN(C2CCCCC2)S(C)(=O)=O)c1,337.15914,[M-H]-,20.0,val,Cc1ccc(C)c(NC(=O)CN(C2CCCCC2)S(C)(=O)=O)c1 +471477,Cc1ccc(C)c(NC(=O)CN(C2CCCCC2)S(C)(=O)=O)c1,337.15914,[M-H]-,20.0,val,Cc1ccc(C)c(NC(=O)CN(C2CCCCC2)S(C)(=O)=O)c1 +471478,Cc1ccc(C)c(NC(=O)CN(C2CCCCC2)S(C)(=O)=O)c1,337.15914,[M-H]-,60.0,val,Cc1ccc(C)c(NC(=O)CN(C2CCCCC2)S(C)(=O)=O)c1 +471479,Cc1ccc(C)c(NC(=O)CN(C2CCCCC2)S(C)(=O)=O)c1,337.15914,[M-H]-,30.0,val,Cc1ccc(C)c(NC(=O)CN(C2CCCCC2)S(C)(=O)=O)c1 +471480,Cc1ccc(C)c(NC(=O)CN(C2CCCCC2)S(C)(=O)=O)c1,337.15914,[M-H]-,20.0,val,Cc1ccc(C)c(NC(=O)CN(C2CCCCC2)S(C)(=O)=O)c1 +471481,Cc1ccc(C)c(NC(=O)CN(C2CCCCC2)S(C)(=O)=O)c1,337.15914,[M-H]-,30.0,val,Cc1ccc(C)c(NC(=O)CN(C2CCCCC2)S(C)(=O)=O)c1 +471482,Cc1ccc(C)c(NC(=O)CN(C2CCCCC2)S(C)(=O)=O)c1,337.15914,[M-H]-,20.0,val,Cc1ccc(C)c(NC(=O)CN(C2CCCCC2)S(C)(=O)=O)c1 +471483,Cc1ccc(C)c(NC(=O)CN(C2CCCCC2)S(C)(=O)=O)c1,337.15914,[M-H]-,60.0,val,Cc1ccc(C)c(NC(=O)CN(C2CCCCC2)S(C)(=O)=O)c1 +471484,Cc1ccc(C)c(NC(=O)CN(C2CCCCC2)S(C)(=O)=O)c1,373.13581,[M+Cl]-,20.0,val,Cc1ccc(C)c(NC(=O)CN(C2CCCCC2)S(C)(=O)=O)c1 +471485,Cc1ccc(C)c(NC(=O)CN(C2CCCCC2)S(C)(=O)=O)c1,373.13581,[M+Cl]-,20.0,val,Cc1ccc(C)c(NC(=O)CN(C2CCCCC2)S(C)(=O)=O)c1 +471486,Cc1ccc(C)c(NC(=O)CN(C2CCCCC2)S(C)(=O)=O)c1,373.13581,[M+Cl]-,15.0,val,Cc1ccc(C)c(NC(=O)CN(C2CCCCC2)S(C)(=O)=O)c1 +471487,Cc1ccc(C)c(NC(=O)CN(C2CCCCC2)S(C)(=O)=O)c1,383.16462,[M+FA]-,20.0,val,Cc1ccc(C)c(NC(=O)CN(C2CCCCC2)S(C)(=O)=O)c1 +471488,Cc1ccc(C)c(NC(=O)CN(C2CCCCC2)S(C)(=O)=O)c1,383.16462,[M+FA]-,20.0,val,Cc1ccc(C)c(NC(=O)CN(C2CCCCC2)S(C)(=O)=O)c1 +471489,Cc1ccc(C)c(NC(=O)CN(C2CCCCC2)S(C)(=O)=O)c1,383.16462,[M+FA]-,60.0,val,Cc1ccc(C)c(NC(=O)CN(C2CCCCC2)S(C)(=O)=O)c1 +471490,Cc1ccc(C)c(NC(=O)CN(C2CCCCC2)S(C)(=O)=O)c1,383.16462,[M+FA]-,15.0,val,Cc1ccc(C)c(NC(=O)CN(C2CCCCC2)S(C)(=O)=O)c1 +471491,Cc1ccc(C)c(NC(=O)CN(C2CCCCC2)S(C)(=O)=O)c1,383.16462,[M+FA]-,20.0,val,Cc1ccc(C)c(NC(=O)CN(C2CCCCC2)S(C)(=O)=O)c1 +471492,CCN(CC)C(=O)C1CCN(S(=O)(=O)Cc2ccccc2)CC1,339.17369,[M+H]+,20.0,val,CCN(CC)C(=O)C1CCN(S(=O)(=O)Cc2ccccc2)CC1 +471493,CCN(CC)C(=O)C1CCN(S(=O)(=O)Cc2ccccc2)CC1,339.17369,[M+H]+,20.0,val,CCN(CC)C(=O)C1CCN(S(=O)(=O)Cc2ccccc2)CC1 +471494,CCN(CC)C(=O)C1CCN(S(=O)(=O)Cc2ccccc2)CC1,339.17369,[M+H]+,30.0,val,CCN(CC)C(=O)C1CCN(S(=O)(=O)Cc2ccccc2)CC1 +471495,CCN(CC)C(=O)C1CCN(S(=O)(=O)Cc2ccccc2)CC1,339.17369,[M+H]+,60.0,val,CCN(CC)C(=O)C1CCN(S(=O)(=O)Cc2ccccc2)CC1 +471496,CCN(CC)C(=O)C1CCN(S(=O)(=O)Cc2ccccc2)CC1,339.17369,[M+H]+,15.0,val,CCN(CC)C(=O)C1CCN(S(=O)(=O)Cc2ccccc2)CC1 +471497,CCN(CC)C(=O)C1CCN(S(=O)(=O)Cc2ccccc2)CC1,339.17369,[M+H]+,20.0,val,CCN(CC)C(=O)C1CCN(S(=O)(=O)Cc2ccccc2)CC1 +471498,CCN(CC)C(=O)C1CCN(S(=O)(=O)Cc2ccccc2)CC1,339.17369,[M+H]+,60.0,val,CCN(CC)C(=O)C1CCN(S(=O)(=O)Cc2ccccc2)CC1 +471499,CCN(CC)C(=O)C1CCN(S(=O)(=O)Cc2ccccc2)CC1,339.17369,[M+H]+,20.0,val,CCN(CC)C(=O)C1CCN(S(=O)(=O)Cc2ccccc2)CC1 +471500,CCN(CC)S(=O)(=O)c1ccc(C(=O)NC2CCCCC2)cc1,339.17369,[M+H]+,20.0,val,CCN(CC)S(=O)(=O)c1ccc(C(=O)NC2CCCCC2)cc1 +471501,CCN(CC)S(=O)(=O)c1ccc(C(=O)NC2CCCCC2)cc1,339.17369,[M+H]+,20.0,val,CCN(CC)S(=O)(=O)c1ccc(C(=O)NC2CCCCC2)cc1 +471502,CCN(CC)S(=O)(=O)c1ccc(C(=O)NC2CCCCC2)cc1,339.17369,[M+H]+,60.0,val,CCN(CC)S(=O)(=O)c1ccc(C(=O)NC2CCCCC2)cc1 +471503,CCN(CC)S(=O)(=O)c1ccc(C(=O)NC2CCCCC2)cc1,339.17369,[M+H]+,30.0,val,CCN(CC)S(=O)(=O)c1ccc(C(=O)NC2CCCCC2)cc1 +471504,CCN(CC)S(=O)(=O)c1ccc(C(=O)NC2CCCCC2)cc1,339.17369,[M+H]+,20.0,val,CCN(CC)S(=O)(=O)c1ccc(C(=O)NC2CCCCC2)cc1 +471505,CCN(CC)S(=O)(=O)c1ccc(C(=O)NC2CCCCC2)cc1,339.17369,[M+H]+,30.0,val,CCN(CC)S(=O)(=O)c1ccc(C(=O)NC2CCCCC2)cc1 +471506,CCN(CC)S(=O)(=O)c1ccc(C(=O)NC2CCCCC2)cc1,339.17369,[M+H]+,20.0,val,CCN(CC)S(=O)(=O)c1ccc(C(=O)NC2CCCCC2)cc1 +471507,CCN(CC)S(=O)(=O)c1ccc(C(=O)NC2CCCCC2)cc1,339.17369,[M+H]+,60.0,val,CCN(CC)S(=O)(=O)c1ccc(C(=O)NC2CCCCC2)cc1 +471508,CC(C)(C)c1ccc(S(=O)(=O)NCC(=O)N2CCCCC2)cc1,339.17369,[M+H]+,20.0,val,CC(C)(C)c1ccc(S(=O)(=O)NCC(=O)N2CCCCC2)cc1 +471509,CC(C)(C)c1ccc(S(=O)(=O)NCC(=O)N2CCCCC2)cc1,339.17369,[M+H]+,20.0,val,CC(C)(C)c1ccc(S(=O)(=O)NCC(=O)N2CCCCC2)cc1 +471510,CC(C)(C)c1ccc(S(=O)(=O)NCC(=O)N2CCCCC2)cc1,339.17369,[M+H]+,30.0,val,CC(C)(C)c1ccc(S(=O)(=O)NCC(=O)N2CCCCC2)cc1 +471511,CC(C)(C)c1ccc(S(=O)(=O)NCC(=O)N2CCCCC2)cc1,339.17369,[M+H]+,60.0,val,CC(C)(C)c1ccc(S(=O)(=O)NCC(=O)N2CCCCC2)cc1 +471512,CC(C)(C)c1ccc(S(=O)(=O)NCC(=O)N2CCCCC2)cc1,339.17369,[M+H]+,15.0,val,CC(C)(C)c1ccc(S(=O)(=O)NCC(=O)N2CCCCC2)cc1 +471513,CC(C)(C)c1ccc(S(=O)(=O)NCC(=O)N2CCCCC2)cc1,339.17369,[M+H]+,20.0,val,CC(C)(C)c1ccc(S(=O)(=O)NCC(=O)N2CCCCC2)cc1 +471514,CC(C)(C)c1ccc(S(=O)(=O)NCC(=O)N2CCCCC2)cc1,339.17369,[M+H]+,20.0,val,CC(C)(C)c1ccc(S(=O)(=O)NCC(=O)N2CCCCC2)cc1 +471515,CC(C)(C)c1ccc(S(=O)(=O)NCC(=O)N2CCCCC2)cc1,339.17369,[M+H]+,60.0,val,CC(C)(C)c1ccc(S(=O)(=O)NCC(=O)N2CCCCC2)cc1 +471516,Cc1cccc(N(CC(=O)N2CCCCCC2)S(C)(=O)=O)c1C,339.17369,[M+H]+,20.0,val,Cc1cccc(N(CC(=O)N2CCCCCC2)S(C)(=O)=O)c1C +471517,Cc1cccc(N(CC(=O)N2CCCCCC2)S(C)(=O)=O)c1C,339.17369,[M+H]+,20.0,val,Cc1cccc(N(CC(=O)N2CCCCCC2)S(C)(=O)=O)c1C +471518,Cc1cccc(N(CC(=O)N2CCCCCC2)S(C)(=O)=O)c1C,339.17369,[M+H]+,60.0,val,Cc1cccc(N(CC(=O)N2CCCCCC2)S(C)(=O)=O)c1C +471519,Cc1cccc(N(CC(=O)N2CCCCCC2)S(C)(=O)=O)c1C,339.17369,[M+H]+,30.0,val,Cc1cccc(N(CC(=O)N2CCCCCC2)S(C)(=O)=O)c1C +471520,Cc1cccc(N(CC(=O)N2CCCCCC2)S(C)(=O)=O)c1C,339.17369,[M+H]+,20.0,val,Cc1cccc(N(CC(=O)N2CCCCCC2)S(C)(=O)=O)c1C +471521,Cc1cccc(N(CC(=O)N2CCCCCC2)S(C)(=O)=O)c1C,339.17369,[M+H]+,60.0,val,Cc1cccc(N(CC(=O)N2CCCCCC2)S(C)(=O)=O)c1C +471522,Cc1cccc(N(CC(=O)N2CCCCCC2)S(C)(=O)=O)c1C,339.17369,[M+H]+,30.0,val,Cc1cccc(N(CC(=O)N2CCCCCC2)S(C)(=O)=O)c1C +471523,Cc1cccc(N(CC(=O)N2CCCCCC2)S(C)(=O)=O)c1C,339.17369,[M+H]+,20.0,val,Cc1cccc(N(CC(=O)N2CCCCCC2)S(C)(=O)=O)c1C +471524,Cc1ccc(C)c(NC(=O)CN(C2CCCCC2)S(C)(=O)=O)c1,339.17369,[M+H]+,20.0,val,Cc1ccc(C)c(NC(=O)CN(C2CCCCC2)S(C)(=O)=O)c1 +471525,Cc1ccc(C)c(NC(=O)CN(C2CCCCC2)S(C)(=O)=O)c1,339.17369,[M+H]+,20.0,val,Cc1ccc(C)c(NC(=O)CN(C2CCCCC2)S(C)(=O)=O)c1 +471526,Cc1ccc(C)c(NC(=O)CN(C2CCCCC2)S(C)(=O)=O)c1,339.17369,[M+H]+,30.0,val,Cc1ccc(C)c(NC(=O)CN(C2CCCCC2)S(C)(=O)=O)c1 +471527,Cc1ccc(C)c(NC(=O)CN(C2CCCCC2)S(C)(=O)=O)c1,339.17369,[M+H]+,60.0,val,Cc1ccc(C)c(NC(=O)CN(C2CCCCC2)S(C)(=O)=O)c1 +471528,Cc1ccc(C)c(NC(=O)CN(C2CCCCC2)S(C)(=O)=O)c1,339.17369,[M+H]+,15.0,val,Cc1ccc(C)c(NC(=O)CN(C2CCCCC2)S(C)(=O)=O)c1 +471529,Cc1ccc(C)c(NC(=O)CN(C2CCCCC2)S(C)(=O)=O)c1,339.17369,[M+H]+,20.0,val,Cc1ccc(C)c(NC(=O)CN(C2CCCCC2)S(C)(=O)=O)c1 +471530,Cc1ccc(C)c(NC(=O)CN(C2CCCCC2)S(C)(=O)=O)c1,339.17369,[M+H]+,20.0,val,Cc1ccc(C)c(NC(=O)CN(C2CCCCC2)S(C)(=O)=O)c1 +471531,Cc1ccc(C)c(NC(=O)CN(C2CCCCC2)S(C)(=O)=O)c1,339.17369,[M+H]+,60.0,val,Cc1ccc(C)c(NC(=O)CN(C2CCCCC2)S(C)(=O)=O)c1 +471532,CCc1ccc(S(=O)(=O)N2CCC(N3CCC(O)C3)CC2)cc1,339.17369,[M+H]+,20.0,val,CCc1ccc(S(=O)(=O)N2CCC(N3CCC(O)C3)CC2)cc1 +471533,CCc1ccc(S(=O)(=O)N2CCC(N3CCC(O)C3)CC2)cc1,339.17369,[M+H]+,20.0,val,CCc1ccc(S(=O)(=O)N2CCC(N3CCC(O)C3)CC2)cc1 +471534,CCc1ccc(S(=O)(=O)N2CCC(N3CCC(O)C3)CC2)cc1,339.17369,[M+H]+,45.0,val,CCc1ccc(S(=O)(=O)N2CCC(N3CCC(O)C3)CC2)cc1 +471535,CCc1ccc(S(=O)(=O)N2CCC(N3CCC(O)C3)CC2)cc1,339.17369,[M+H]+,60.0,val,CCc1ccc(S(=O)(=O)N2CCC(N3CCC(O)C3)CC2)cc1 +471536,CCc1ccc(S(=O)(=O)N2CCC(N3CCC(O)C3)CC2)cc1,339.17369,[M+H]+,20.0,val,CCc1ccc(S(=O)(=O)N2CCC(N3CCC(O)C3)CC2)cc1 +471537,CCc1ccc(S(=O)(=O)N2CCC(N3CCC(O)C3)CC2)cc1,339.17369,[M+H]+,60.0,val,CCc1ccc(S(=O)(=O)N2CCC(N3CCC(O)C3)CC2)cc1 +471538,CCc1ccc(S(=O)(=O)N2CCC(N3CCC(O)C3)CC2)cc1,339.17369,[M+H]+,45.0,val,CCc1ccc(S(=O)(=O)N2CCC(N3CCC(O)C3)CC2)cc1 +471539,CCc1ccc(S(=O)(=O)N2CCC(N3CCC(O)C3)CC2)cc1,339.17369,[M+H]+,20.0,val,CCc1ccc(S(=O)(=O)N2CCC(N3CCC(O)C3)CC2)cc1 +471540,Cc1ccc(C)c(S(=O)(=O)NCC2(N3CCOCC3)CCC2)c1,339.17369,[M+H]+,20.0,val,Cc1ccc(C)c(S(=O)(=O)NCC2(N3CCOCC3)CCC2)c1 +471541,Cc1ccc(C)c(S(=O)(=O)NCC2(N3CCOCC3)CCC2)c1,339.17369,[M+H]+,20.0,val,Cc1ccc(C)c(S(=O)(=O)NCC2(N3CCOCC3)CCC2)c1 +471542,Cc1ccc(C)c(S(=O)(=O)NCC2(N3CCOCC3)CCC2)c1,339.17369,[M+H]+,60.0,val,Cc1ccc(C)c(S(=O)(=O)NCC2(N3CCOCC3)CCC2)c1 +471543,Cc1ccc(C)c(S(=O)(=O)NCC2(N3CCOCC3)CCC2)c1,339.17369,[M+H]+,20.0,val,Cc1ccc(C)c(S(=O)(=O)NCC2(N3CCOCC3)CCC2)c1 +471544,Cc1ccc(C)c(S(=O)(=O)NCC2(N3CCOCC3)CCC2)c1,339.17369,[M+H]+,45.0,val,Cc1ccc(C)c(S(=O)(=O)NCC2(N3CCOCC3)CCC2)c1 +471545,Cc1ccc(C)c(S(=O)(=O)NCC2(N3CCOCC3)CCC2)c1,339.17369,[M+H]+,60.0,val,Cc1ccc(C)c(S(=O)(=O)NCC2(N3CCOCC3)CCC2)c1 +471546,Cc1ccc(C)c(S(=O)(=O)NCC2(N3CCOCC3)CCC2)c1,339.17369,[M+H]+,20.0,val,Cc1ccc(C)c(S(=O)(=O)NCC2(N3CCOCC3)CCC2)c1 +471547,CC(NC(=O)CN(C1CCCCC1)S(C)(=O)=O)c1ccccc1,339.17369,[M+H]+,20.0,val,CC(NC(=O)CN(C1CCCCC1)S(C)(=O)=O)c1ccccc1 +471548,CC(NC(=O)CN(C1CCCCC1)S(C)(=O)=O)c1ccccc1,339.17369,[M+H]+,20.0,val,CC(NC(=O)CN(C1CCCCC1)S(C)(=O)=O)c1ccccc1 +471549,CC(NC(=O)CN(C1CCCCC1)S(C)(=O)=O)c1ccccc1,339.17369,[M+H]+,15.0,val,CC(NC(=O)CN(C1CCCCC1)S(C)(=O)=O)c1ccccc1 +471550,CC(NC(=O)CN(C1CCCCC1)S(C)(=O)=O)c1ccccc1,339.17369,[M+H]+,60.0,val,CC(NC(=O)CN(C1CCCCC1)S(C)(=O)=O)c1ccccc1 +471551,CC(NC(=O)CN(C1CCCCC1)S(C)(=O)=O)c1ccccc1,339.17369,[M+H]+,30.0,val,CC(NC(=O)CN(C1CCCCC1)S(C)(=O)=O)c1ccccc1 +471552,CC(NC(=O)CN(C1CCCCC1)S(C)(=O)=O)c1ccccc1,339.17369,[M+H]+,20.0,val,CC(NC(=O)CN(C1CCCCC1)S(C)(=O)=O)c1ccccc1 +471553,CC(NC(=O)CN(C1CCCCC1)S(C)(=O)=O)c1ccccc1,339.17369,[M+H]+,20.0,val,CC(NC(=O)CN(C1CCCCC1)S(C)(=O)=O)c1ccccc1 +471554,CC(NC(=O)CN(C1CCCCC1)S(C)(=O)=O)c1ccccc1,339.17369,[M+H]+,60.0,val,CC(NC(=O)CN(C1CCCCC1)S(C)(=O)=O)c1ccccc1 +471555,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@H](C)O[C@@H](O)C[C@H]12,451.14571,[M+FA]-,15.0,val,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@H](C)O[C@@H](O)C[C@H]12 +471556,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@H](C)O[C@@H](O)C[C@H]12,451.14571,[M+FA]-,15.0,val,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@H](C)O[C@@H](O)C[C@H]12 +471557,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@H](C)O[C@@H](O)C[C@H]12,451.14571,[M+FA]-,20.0,val,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@H](C)O[C@@H](O)C[C@H]12 +471558,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@H](C)O[C@@H](O)C[C@H]12,451.14571,[M+FA]-,60.0,val,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@H](C)O[C@@H](O)C[C@H]12 +471559,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@H](C)O[C@@H](O)C[C@H]12,451.14571,[M+FA]-,15.0,val,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@H](C)O[C@@H](O)C[C@H]12 +471560,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@H](C)O[C@@H](O)C[C@H]12,424.18133,[M+NH4]+,20.0,val,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@H](C)O[C@@H](O)C[C@H]12 +471561,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@H](C)O[C@@H](O)C[C@H]12,424.18133,[M+NH4]+,20.0,val,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@H](C)O[C@@H](O)C[C@H]12 +471562,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@H](C)O[C@@H](O)C[C@H]12,424.18133,[M+NH4]+,15.0,val,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@H](C)O[C@@H](O)C[C@H]12 +471563,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@H](C)O[C@@H](O)C[C@H]12,424.18133,[M+NH4]+,20.0,val,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@H](C)O[C@@H](O)C[C@H]12 +471564,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@H](C)O[C@@H](O)C[C@H]12,424.18133,[M+NH4]+,20.0,val,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@H](C)O[C@@H](O)C[C@H]12 +471565,CC(=O)O[C@@]1(C)C[C@@H](O)[C@]2(O)C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21,405.14024,[M-H]-,20.0,val,CC(=O)O[C@@]1(C)C[C@@H](O)[C@]2(O)C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21 +471566,CC(=O)O[C@@]1(C)C[C@@H](O)[C@]2(O)C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21,405.14024,[M-H]-,20.0,val,CC(=O)O[C@@]1(C)C[C@@H](O)[C@]2(O)C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21 +471567,CC(=O)O[C@@]1(C)C[C@@H](O)[C@]2(O)C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21,405.14024,[M-H]-,60.0,val,CC(=O)O[C@@]1(C)C[C@@H](O)[C@]2(O)C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21 +471568,CC(=O)O[C@@]1(C)C[C@@H](O)[C@]2(O)C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21,405.14024,[M-H]-,15.0,val,CC(=O)O[C@@]1(C)C[C@@H](O)[C@]2(O)C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21 +471569,CC(=O)O[C@@]1(C)C[C@@H](O)[C@]2(O)C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21,405.14024,[M-H]-,20.0,val,CC(=O)O[C@@]1(C)C[C@@H](O)[C@]2(O)C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21 +471570,CC(=O)O[C@@]1(C)C[C@@H](O)[C@]2(O)C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21,451.14571,[M+FA]-,20.0,val,CC(=O)O[C@@]1(C)C[C@@H](O)[C@]2(O)C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21 +471571,CC(=O)O[C@@]1(C)C[C@@H](O)[C@]2(O)C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21,451.14571,[M+FA]-,20.0,val,CC(=O)O[C@@]1(C)C[C@@H](O)[C@]2(O)C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21 +471572,CC(=O)O[C@@]1(C)C[C@@H](O)[C@]2(O)C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21,451.14571,[M+FA]-,60.0,val,CC(=O)O[C@@]1(C)C[C@@H](O)[C@]2(O)C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21 +471573,CC(=O)O[C@@]1(C)C[C@@H](O)[C@]2(O)C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21,451.14571,[M+FA]-,15.0,val,CC(=O)O[C@@]1(C)C[C@@H](O)[C@]2(O)C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21 +471574,CC(=O)O[C@@]1(C)C[C@@H](O)[C@]2(O)C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21,451.14571,[M+FA]-,20.0,val,CC(=O)O[C@@]1(C)C[C@@H](O)[C@]2(O)C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21 +471575,CC(=O)O[C@@]1(C)C[C@@H](O)[C@]2(O)C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21,451.14571,[M+FA]-,60.0,val,CC(=O)O[C@@]1(C)C[C@@H](O)[C@]2(O)C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21 +471576,CC(=O)O[C@@]1(C)C[C@@H](O)[C@]2(O)C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21,451.14571,[M+FA]-,15.0,val,CC(=O)O[C@@]1(C)C[C@@H](O)[C@]2(O)C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21 +471577,CC(=O)O[C@@]1(C)C[C@@H](O)[C@]2(O)C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21,451.14571,[M+FA]-,20.0,val,CC(=O)O[C@@]1(C)C[C@@H](O)[C@]2(O)C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21 +471578,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H](C)[C@@H](O)C(O)[C@H]12,451.14571,[M+FA]-,20.0,val,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H](C)[C@@H](O)C(O)[C@H]12 +471579,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H](C)[C@@H](O)C(O)[C@H]12,451.14571,[M+FA]-,20.0,val,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H](C)[C@@H](O)C(O)[C@H]12 +471580,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H](C)[C@@H](O)C(O)[C@H]12,451.14571,[M+FA]-,60.0,val,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H](C)[C@@H](O)C(O)[C@H]12 +471581,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H](C)[C@@H](O)C(O)[C@H]12,451.14571,[M+FA]-,30.0,val,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H](C)[C@@H](O)C(O)[C@H]12 +471582,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H](C)[C@@H](O)C(O)[C@H]12,451.14571,[M+FA]-,20.0,val,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H](C)[C@@H](O)C(O)[C@H]12 +471583,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1[C@H](O)C[C@]2(C)O,451.14571,[M+FA]-,20.0,val,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1[C@H](O)C[C@]2(C)O +471584,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1[C@H](O)C[C@]2(C)O,451.14571,[M+FA]-,20.0,val,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1[C@H](O)C[C@]2(C)O +471585,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1[C@H](O)C[C@]2(C)O,451.14571,[M+FA]-,60.0,val,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1[C@H](O)C[C@]2(C)O +471586,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1[C@H](O)C[C@]2(C)O,451.14571,[M+FA]-,30.0,val,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1[C@H](O)C[C@]2(C)O +471587,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1[C@H](O)C[C@]2(C)O,451.14571,[M+FA]-,20.0,val,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1[C@H](O)C[C@]2(C)O +471588,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1[C@H](O)C[C@]2(C)O,451.14571,[M+FA]-,60.0,val,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1[C@H](O)C[C@]2(C)O +471589,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1[C@H](O)C[C@]2(C)O,451.14571,[M+FA]-,30.0,val,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1[C@H](O)C[C@]2(C)O +471590,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1[C@H](O)C[C@]2(C)O,451.14571,[M+FA]-,20.0,val,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1[C@H](O)C[C@]2(C)O +471591,CC(=O)OC1(C)CC(O)C2(O)C=COC(OC3OC(CO)C(O)C(O)C3O)C12,451.14571,[M+FA]-,20.0,val,CC(=O)OC1(C)CC(O)C2(O)C=COC(OC3OC(CO)C(O)C(O)C3O)C12 +471592,CC(=O)OC1(C)CC(O)C2(O)C=COC(OC3OC(CO)C(O)C(O)C3O)C12,451.14571,[M+FA]-,20.0,val,CC(=O)OC1(C)CC(O)C2(O)C=COC(OC3OC(CO)C(O)C(O)C3O)C12 +471593,CC(=O)OC1(C)CC(O)C2(O)C=COC(OC3OC(CO)C(O)C(O)C3O)C12,451.14571,[M+FA]-,60.0,val,CC(=O)OC1(C)CC(O)C2(O)C=COC(OC3OC(CO)C(O)C(O)C3O)C12 +471594,CC(=O)OC1(C)CC(O)C2(O)C=COC(OC3OC(CO)C(O)C(O)C3O)C12,451.14571,[M+FA]-,30.0,val,CC(=O)OC1(C)CC(O)C2(O)C=COC(OC3OC(CO)C(O)C(O)C3O)C12 +471595,CC(=O)OC1(C)CC(O)C2(O)C=COC(OC3OC(CO)C(O)C(O)C3O)C12,451.14571,[M+FA]-,20.0,val,CC(=O)OC1(C)CC(O)C2(O)C=COC(OC3OC(CO)C(O)C(O)C3O)C12 +471596,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1[C@H](O)C[C@]2(C)O,424.18133,[M+NH4]+,15.0,val,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1[C@H](O)C[C@]2(C)O +471597,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1[C@H](O)C[C@]2(C)O,424.18133,[M+NH4]+,15.0,val,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1[C@H](O)C[C@]2(C)O +471598,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1[C@H](O)C[C@]2(C)O,424.18133,[M+NH4]+,20.0,val,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1[C@H](O)C[C@]2(C)O +471599,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1[C@H](O)C[C@]2(C)O,424.18133,[M+NH4]+,60.0,val,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1[C@H](O)C[C@]2(C)O +471600,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1[C@H](O)C[C@]2(C)O,424.18133,[M+NH4]+,15.0,val,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1[C@H](O)C[C@]2(C)O +471601,CC(=O)OC1(C)CC(O)C2(O)C=COC(OC3OC(CO)C(O)C(O)C3O)C12,424.18133,[M+NH4]+,20.0,val,CC(=O)OC1(C)CC(O)C2(O)C=COC(OC3OC(CO)C(O)C(O)C3O)C12 +471602,CC(=O)OC1(C)CC(O)C2(O)C=COC(OC3OC(CO)C(O)C(O)C3O)C12,424.18133,[M+NH4]+,20.0,val,CC(=O)OC1(C)CC(O)C2(O)C=COC(OC3OC(CO)C(O)C(O)C3O)C12 +471603,CC(=O)OC1(C)CC(O)C2(O)C=COC(OC3OC(CO)C(O)C(O)C3O)C12,424.18133,[M+NH4]+,60.0,val,CC(=O)OC1(C)CC(O)C2(O)C=COC(OC3OC(CO)C(O)C(O)C3O)C12 +471604,CC(=O)OC1(C)CC(O)C2(O)C=COC(OC3OC(CO)C(O)C(O)C3O)C12,424.18133,[M+NH4]+,15.0,val,CC(=O)OC1(C)CC(O)C2(O)C=COC(OC3OC(CO)C(O)C(O)C3O)C12 +471605,CC(=O)OC1(C)CC(O)C2(O)C=COC(OC3OC(CO)C(O)C(O)C3O)C12,424.18133,[M+NH4]+,20.0,val,CC(=O)OC1(C)CC(O)C2(O)C=COC(OC3OC(CO)C(O)C(O)C3O)C12 +471606,CC(=O)O[C@@]1(C)C[C@@H](O)[C@]2(O)C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21,424.18133,[M+NH4]+,20.0,val,CC(=O)O[C@@]1(C)C[C@@H](O)[C@]2(O)C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21 +471607,CC(=O)O[C@@]1(C)C[C@@H](O)[C@]2(O)C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21,424.18133,[M+NH4]+,20.0,val,CC(=O)O[C@@]1(C)C[C@@H](O)[C@]2(O)C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21 +471608,CC(=O)O[C@@]1(C)C[C@@H](O)[C@]2(O)C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21,424.18133,[M+NH4]+,60.0,val,CC(=O)O[C@@]1(C)C[C@@H](O)[C@]2(O)C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21 +471609,CC(=O)O[C@@]1(C)C[C@@H](O)[C@]2(O)C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21,424.18133,[M+NH4]+,15.0,val,CC(=O)O[C@@]1(C)C[C@@H](O)[C@]2(O)C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21 +471610,CC(=O)O[C@@]1(C)C[C@@H](O)[C@]2(O)C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21,424.18133,[M+NH4]+,20.0,val,CC(=O)O[C@@]1(C)C[C@@H](O)[C@]2(O)C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21 +471611,CC(=O)O[C@@]1(C)C[C@@H](O)[C@]2(O)C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21,424.18133,[M+NH4]+,60.0,val,CC(=O)O[C@@]1(C)C[C@@H](O)[C@]2(O)C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21 +471612,CC(=O)O[C@@]1(C)C[C@@H](O)[C@]2(O)C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21,424.18133,[M+NH4]+,15.0,val,CC(=O)O[C@@]1(C)C[C@@H](O)[C@]2(O)C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21 +471613,CC(=O)O[C@@]1(C)C[C@@H](O)[C@]2(O)C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21,424.18133,[M+NH4]+,20.0,val,CC(=O)O[C@@]1(C)C[C@@H](O)[C@]2(O)C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21 +471614,CC(=O)O[C@@]1(C)C[C@@H](O)[C@]2(O)C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21,429.13673,[M+Na]+,20.0,val,CC(=O)O[C@@]1(C)C[C@@H](O)[C@]2(O)C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21 +471615,CC(=O)O[C@@]1(C)C[C@@H](O)[C@]2(O)C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21,429.13673,[M+Na]+,20.0,val,CC(=O)O[C@@]1(C)C[C@@H](O)[C@]2(O)C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21 +471616,CC(=O)O[C@@]1(C)C[C@@H](O)[C@]2(O)C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21,429.13673,[M+Na]+,30.0,val,CC(=O)O[C@@]1(C)C[C@@H](O)[C@]2(O)C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21 +471617,CC(=O)O[C@@]1(C)C[C@@H](O)[C@]2(O)C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21,429.13673,[M+Na]+,20.0,val,CC(=O)O[C@@]1(C)C[C@@H](O)[C@]2(O)C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21 +471618,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@H](C)O[C@@H](O)C[C@H]12,441.11691,[M+Cl]-,20.0,val,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@H](C)O[C@@H](O)C[C@H]12 +471619,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@H](C)O[C@@H](O)C[C@H]12,451.14571,[M+FA]-,20.0,val,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@H](C)O[C@@H](O)C[C@H]12 +471620,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@H](C)O[C@@H](O)C[C@H]12,451.14571,[M+FA]-,20.0,val,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@H](C)O[C@@H](O)C[C@H]12 +471621,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@H](C)O[C@@H](O)C[C@H]12,451.14571,[M+FA]-,60.0,val,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@H](C)O[C@@H](O)C[C@H]12 +471622,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@H](C)O[C@@H](O)C[C@H]12,451.14571,[M+FA]-,15.0,val,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@H](C)O[C@@H](O)C[C@H]12 +471623,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@H](C)O[C@@H](O)C[C@H]12,451.14571,[M+FA]-,20.0,val,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@H](C)O[C@@H](O)C[C@H]12 +471624,CC(=O)OC1C=C(CO)C(=O)C(OC(=O)CC(C)C)C1C(C)C,327.18021,[M+H]+,30.0,val,CC(=O)OC1C=C(CO)C(=O)C(OC(=O)CC(C)C)C1C(C)C +471625,CC(=O)OC1C=C(CO)C(=O)C(OC(=O)CC(C)C)C1C(C)C,327.18021,[M+H]+,30.0,val,CC(=O)OC1C=C(CO)C(=O)C(OC(=O)CC(C)C)C1C(C)C +471626,CC(=O)OC1C=C(CO)C(=O)C(OC(=O)CC(C)C)C1C(C)C,327.18021,[M+H]+,20.0,val,CC(=O)OC1C=C(CO)C(=O)C(OC(=O)CC(C)C)C1C(C)C +471627,CC(=O)OC1C=C(CO)C(=O)C(OC(=O)CC(C)C)C1C(C)C,327.18021,[M+H]+,60.0,val,CC(=O)OC1C=C(CO)C(=O)C(OC(=O)CC(C)C)C1C(C)C +471628,CC(=O)OC1C=C(CO)C(=O)C(OC(=O)CC(C)C)C1C(C)C,327.18021,[M+H]+,30.0,val,CC(=O)OC1C=C(CO)C(=O)C(OC(=O)CC(C)C)C1C(C)C +471629,CCOc1c(OCC)c(Br)cc(CNCC2CCNCC2)c1,371.13287,[M+H]+,20.0,val,CCOc1cc(CNCC2CCNCC2)cc(Br)c1OCC +471630,CCOc1c(OCC)c(Br)cc(CNCC2CCNCC2)c1,371.13287,[M+H]+,20.0,val,CCOc1cc(CNCC2CCNCC2)cc(Br)c1OCC +471631,CCOc1c(OCC)c(Br)cc(CNCC2CCNCC2)c1,371.13287,[M+H]+,60.0,val,CCOc1cc(CNCC2CCNCC2)cc(Br)c1OCC +471632,CCOc1c(OCC)c(Br)cc(CNCC2CCNCC2)c1,371.13287,[M+H]+,30.0,val,CCOc1cc(CNCC2CCNCC2)cc(Br)c1OCC +471633,CCOc1c(OCC)c(Br)cc(CNCC2CCNCC2)c1,371.13287,[M+H]+,20.0,val,CCOc1cc(CNCC2CCNCC2)cc(Br)c1OCC +471634,O=C(NCc1nccn1C(F)F)NCC1(N2CCOCC2)CCCCC1,406.18268,[M+Cl]-,20.0,val,O=C(NCc1nccn1C(F)F)NCC1(N2CCOCC2)CCCCC1 +471635,O=C(NCc1nccn1C(F)F)NCC1(N2CCOCC2)CCCCC1,406.18268,[M+Cl]-,20.0,val,O=C(NCc1nccn1C(F)F)NCC1(N2CCOCC2)CCCCC1 +471636,O=C(NCc1nccn1C(F)F)NCC1(N2CCOCC2)CCCCC1,406.18268,[M+Cl]-,15.0,val,O=C(NCc1nccn1C(F)F)NCC1(N2CCOCC2)CCCCC1 +471637,O=C(NCc1nccn1C(F)F)NCC1(N2CCOCC2)CCCCC1,406.18268,[M+Cl]-,20.0,val,O=C(NCc1nccn1C(F)F)NCC1(N2CCOCC2)CCCCC1 +471638,O=C(NCc1nccn1C(F)F)NCC1(N2CCOCC2)CCCCC1,416.21148,[M+FA]-,20.0,val,O=C(NCc1nccn1C(F)F)NCC1(N2CCOCC2)CCCCC1 +471639,O=C(NCc1nccn1C(F)F)NCC1(N2CCOCC2)CCCCC1,416.21148,[M+FA]-,20.0,val,O=C(NCc1nccn1C(F)F)NCC1(N2CCOCC2)CCCCC1 +471640,O=C(NCc1nccn1C(F)F)NCC1(N2CCOCC2)CCCCC1,416.21148,[M+FA]-,60.0,val,O=C(NCc1nccn1C(F)F)NCC1(N2CCOCC2)CCCCC1 +471641,O=C(NCc1nccn1C(F)F)NCC1(N2CCOCC2)CCCCC1,416.21148,[M+FA]-,15.0,val,O=C(NCc1nccn1C(F)F)NCC1(N2CCOCC2)CCCCC1 +471642,O=C(NCc1nccn1C(F)F)NCC1(N2CCOCC2)CCCCC1,416.21148,[M+FA]-,20.0,val,O=C(NCc1nccn1C(F)F)NCC1(N2CCOCC2)CCCCC1 +471643,O=C(NCc1nccn1C(F)F)NCC1(N2CCOCC2)CCCCC1,372.22056,[M+H]+,20.0,val,O=C(NCc1nccn1C(F)F)NCC1(N2CCOCC2)CCCCC1 +471644,O=C(NCc1nccn1C(F)F)NCC1(N2CCOCC2)CCCCC1,372.22056,[M+H]+,20.0,val,O=C(NCc1nccn1C(F)F)NCC1(N2CCOCC2)CCCCC1 +471645,O=C(NCc1nccn1C(F)F)NCC1(N2CCOCC2)CCCCC1,372.22056,[M+H]+,60.0,val,O=C(NCc1nccn1C(F)F)NCC1(N2CCOCC2)CCCCC1 +471646,O=C(NCc1nccn1C(F)F)NCC1(N2CCOCC2)CCCCC1,372.22056,[M+H]+,30.0,val,O=C(NCc1nccn1C(F)F)NCC1(N2CCOCC2)CCCCC1 +471647,O=C(NCc1nccn1C(F)F)NCC1(N2CCOCC2)CCCCC1,372.22056,[M+H]+,20.0,val,O=C(NCc1nccn1C(F)F)NCC1(N2CCOCC2)CCCCC1 +471648,O=C(NCc1nccn1C(F)F)NCC1(N2CCOCC2)CCCCC1,372.22056,[M+H]+,60.0,val,O=C(NCc1nccn1C(F)F)NCC1(N2CCOCC2)CCCCC1 +471649,O=C(NCc1nccn1C(F)F)NCC1(N2CCOCC2)CCCCC1,372.22056,[M+H]+,30.0,val,O=C(NCc1nccn1C(F)F)NCC1(N2CCOCC2)CCCCC1 +471650,O=C(NCc1nccn1C(F)F)NCC1(N2CCOCC2)CCCCC1,372.22056,[M+H]+,20.0,val,O=C(NCc1nccn1C(F)F)NCC1(N2CCOCC2)CCCCC1 +471651,CC(C)c1ncnc(N(C)CC2CN(C(=O)OC(C)(C)C)C2)c1F,339.21908,[M+H]+,20.0,val,CC(C)c1ncnc(N(C)CC2CN(C(=O)OC(C)(C)C)C2)c1F +471652,CC(C)c1ncnc(N(C)CC2CN(C(=O)OC(C)(C)C)C2)c1F,339.21908,[M+H]+,20.0,val,CC(C)c1ncnc(N(C)CC2CN(C(=O)OC(C)(C)C)C2)c1F +471653,CC(C)c1ncnc(N(C)CC2CN(C(=O)OC(C)(C)C)C2)c1F,339.21908,[M+H]+,30.0,val,CC(C)c1ncnc(N(C)CC2CN(C(=O)OC(C)(C)C)C2)c1F +471654,CC(C)c1ncnc(N(C)CC2CN(C(=O)OC(C)(C)C)C2)c1F,339.21908,[M+H]+,60.0,val,CC(C)c1ncnc(N(C)CC2CN(C(=O)OC(C)(C)C)C2)c1F +471655,CC(C)c1ncnc(N(C)CC2CN(C(=O)OC(C)(C)C)C2)c1F,339.21908,[M+H]+,15.0,val,CC(C)c1ncnc(N(C)CC2CN(C(=O)OC(C)(C)C)C2)c1F +471656,CC(C)c1ncnc(N(C)CC2CN(C(=O)OC(C)(C)C)C2)c1F,339.21908,[M+H]+,20.0,val,CC(C)c1ncnc(N(C)CC2CN(C(=O)OC(C)(C)C)C2)c1F +471657,CC(C)c1ncnc(N(C)CC2CN(C(=O)OC(C)(C)C)C2)c1F,339.21908,[M+H]+,60.0,val,CC(C)c1ncnc(N(C)CC2CN(C(=O)OC(C)(C)C)C2)c1F +471658,CC(C)c1ncnc(N(C)CC2CN(C(=O)OC(C)(C)C)C2)c1F,339.21908,[M+H]+,20.0,val,CC(C)c1ncnc(N(C)CC2CN(C(=O)OC(C)(C)C)C2)c1F +471659,CCc1ccc(CNC(=O)N2CCCC(N3CCCC3)C2)s1,322.19476,[M+H]+,20.0,val,CCc1ccc(CNC(=O)N2CCCC(N3CCCC3)C2)s1 +471660,CCc1ccc(CNC(=O)N2CCCC(N3CCCC3)C2)s1,322.19476,[M+H]+,20.0,val,CCc1ccc(CNC(=O)N2CCCC(N3CCCC3)C2)s1 +471661,CCc1ccc(CNC(=O)N2CCCC(N3CCCC3)C2)s1,322.19476,[M+H]+,60.0,val,CCc1ccc(CNC(=O)N2CCCC(N3CCCC3)C2)s1 +471662,CCc1ccc(CNC(=O)N2CCCC(N3CCCC3)C2)s1,322.19476,[M+H]+,30.0,val,CCc1ccc(CNC(=O)N2CCCC(N3CCCC3)C2)s1 +471663,CCc1ccc(CNC(=O)N2CCCC(N3CCCC3)C2)s1,322.19476,[M+H]+,20.0,val,CCc1ccc(CNC(=O)N2CCCC(N3CCCC3)C2)s1 +471664,CCc1ccc(CNC(=O)N2CCCC(N3CCCC3)C2)s1,322.19476,[M+H]+,60.0,val,CCc1ccc(CNC(=O)N2CCCC(N3CCCC3)C2)s1 +471665,CCc1ccc(CNC(=O)N2CCCC(N3CCCC3)C2)s1,322.19476,[M+H]+,30.0,val,CCc1ccc(CNC(=O)N2CCCC(N3CCCC3)C2)s1 +471666,CCc1ccc(CNC(=O)N2CCCC(N3CCCC3)C2)s1,322.19476,[M+H]+,20.0,val,CCc1ccc(CNC(=O)N2CCCC(N3CCCC3)C2)s1 +471667,CCCC(=O)N1CCCC1C(=O)NCc1nnc2CCCCCn21,332.2092,[M-H]-,20.0,val,CCCC(=O)N1CCCC1C(=O)NCc1nnc2n1CCCCC2 +471668,CCCC(=O)N1CCCC1C(=O)NCc1nnc2CCCCCn21,332.2092,[M-H]-,20.0,val,CCCC(=O)N1CCCC1C(=O)NCc1nnc2n1CCCCC2 +471669,CCCC(=O)N1CCCC1C(=O)NCc1nnc2CCCCCn21,332.2092,[M-H]-,60.0,val,CCCC(=O)N1CCCC1C(=O)NCc1nnc2n1CCCCC2 +471670,CCCC(=O)N1CCCC1C(=O)NCc1nnc2CCCCCn21,332.2092,[M-H]-,30.0,val,CCCC(=O)N1CCCC1C(=O)NCc1nnc2n1CCCCC2 +471671,CCCC(=O)N1CCCC1C(=O)NCc1nnc2CCCCCn21,332.2092,[M-H]-,20.0,val,CCCC(=O)N1CCCC1C(=O)NCc1nnc2n1CCCCC2 +471672,CCN1CCCC(N2CC(NC(=O)Cc3cc(C)nn3C)C2)C1=O,334.22375,[M+H]+,20.0,val,CCN1CCCC(N2CC(NC(=O)Cc3cc(C)nn3C)C2)C1=O +471673,CCN1CCCC(N2CC(NC(=O)Cc3cc(C)nn3C)C2)C1=O,334.22375,[M+H]+,20.0,val,CCN1CCCC(N2CC(NC(=O)Cc3cc(C)nn3C)C2)C1=O +471674,CCN1CCCC(N2CC(NC(=O)Cc3cc(C)nn3C)C2)C1=O,334.22375,[M+H]+,60.0,val,CCN1CCCC(N2CC(NC(=O)Cc3cc(C)nn3C)C2)C1=O +471675,CCN1CCCC(N2CC(NC(=O)Cc3cc(C)nn3C)C2)C1=O,334.22375,[M+H]+,20.0,val,CCN1CCCC(N2CC(NC(=O)Cc3cc(C)nn3C)C2)C1=O +471676,CCN1CCCC(N2CC(NC(=O)Cc3cc(C)nn3C)C2)C1=O,334.22375,[M+H]+,45.0,val,CCN1CCCC(N2CC(NC(=O)Cc3cc(C)nn3C)C2)C1=O +471677,CCN1CCCC(N2CC(NC(=O)Cc3cc(C)nn3C)C2)C1=O,334.22375,[M+H]+,60.0,val,CCN1CCCC(N2CC(NC(=O)Cc3cc(C)nn3C)C2)C1=O +471678,CCN1CCCC(N2CC(NC(=O)Cc3cc(C)nn3C)C2)C1=O,334.22375,[M+H]+,20.0,val,CCN1CCCC(N2CC(NC(=O)Cc3cc(C)nn3C)C2)C1=O +471679,CCN1CCCC(N2CC(NC(=O)Cc3cc(C)nn3C)C2)C1=O,334.22375,[M+H]+,45.0,val,CCN1CCCC(N2CC(NC(=O)Cc3cc(C)nn3C)C2)C1=O +471680,CN(C)C(=O)N1CCN(C(=O)C2CCn3cncc3C2)C(C)(C)C1,334.22375,[M+H]+,20.0,val,CN(C)C(=O)N1CCN(C(=O)C2CCn3cncc3C2)C(C)(C)C1 +471681,CN(C)C(=O)N1CCN(C(=O)C2CCn3cncc3C2)C(C)(C)C1,334.22375,[M+H]+,20.0,val,CN(C)C(=O)N1CCN(C(=O)C2CCn3cncc3C2)C(C)(C)C1 +471682,CN(C)C(=O)N1CCN(C(=O)C2CCn3cncc3C2)C(C)(C)C1,334.22375,[M+H]+,60.0,val,CN(C)C(=O)N1CCN(C(=O)C2CCn3cncc3C2)C(C)(C)C1 +471683,CN(C)C(=O)N1CCN(C(=O)C2CCn3cncc3C2)C(C)(C)C1,334.22375,[M+H]+,20.0,val,CN(C)C(=O)N1CCN(C(=O)C2CCn3cncc3C2)C(C)(C)C1 +471684,CN(C)C(=O)N1CCN(C(=O)C2CCn3cncc3C2)C(C)(C)C1,334.22375,[M+H]+,45.0,val,CN(C)C(=O)N1CCN(C(=O)C2CCn3cncc3C2)C(C)(C)C1 +471685,CN(C)C(=O)N1CCN(C(=O)C2CCn3cncc3C2)C(C)(C)C1,334.22375,[M+H]+,60.0,val,CN(C)C(=O)N1CCN(C(=O)C2CCn3cncc3C2)C(C)(C)C1 +471686,CN(C)C(=O)N1CCN(C(=O)C2CCn3cncc3C2)C(C)(C)C1,334.22375,[M+H]+,20.0,val,CN(C)C(=O)N1CCN(C(=O)C2CCn3cncc3C2)C(C)(C)C1 +471687,CN(C)C(=O)N1CCN(C(=O)C2CCn3cncc3C2)C(C)(C)C1,334.22375,[M+H]+,45.0,val,CN(C)C(=O)N1CCN(C(=O)C2CCn3cncc3C2)C(C)(C)C1 +471688,CCCC(=O)N1CCCC1C(=O)NCc1nnc2CCCCCn21,334.22375,[M+H]+,20.0,val,CCCC(=O)N1CCCC1C(=O)NCc1nnc2n1CCCCC2 +471689,CCCC(=O)N1CCCC1C(=O)NCc1nnc2CCCCCn21,334.22375,[M+H]+,20.0,val,CCCC(=O)N1CCCC1C(=O)NCc1nnc2n1CCCCC2 +471690,CCCC(=O)N1CCCC1C(=O)NCc1nnc2CCCCCn21,334.22375,[M+H]+,60.0,val,CCCC(=O)N1CCCC1C(=O)NCc1nnc2n1CCCCC2 +471691,CCCC(=O)N1CCCC1C(=O)NCc1nnc2CCCCCn21,334.22375,[M+H]+,30.0,val,CCCC(=O)N1CCCC1C(=O)NCc1nnc2n1CCCCC2 +471692,CCCC(=O)N1CCCC1C(=O)NCc1nnc2CCCCCn21,334.22375,[M+H]+,20.0,val,CCCC(=O)N1CCCC1C(=O)NCc1nnc2n1CCCCC2 +471693,CCCC(=O)N1CCCC1C(=O)NCc1nnc2CCCCCn21,334.22375,[M+H]+,60.0,val,CCCC(=O)N1CCCC1C(=O)NCc1nnc2n1CCCCC2 +471694,CCCC(=O)N1CCCC1C(=O)NCc1nnc2CCCCCn21,334.22375,[M+H]+,30.0,val,CCCC(=O)N1CCCC1C(=O)NCc1nnc2n1CCCCC2 +471695,CCCC(=O)N1CCCC1C(=O)NCc1nnc2CCCCCn21,334.22375,[M+H]+,20.0,val,CCCC(=O)N1CCCC1C(=O)NCc1nnc2n1CCCCC2 +471696,COC(C)c1noc(CN2CCCN(C3CCC(C#N)C3)CC2)n1,334.22375,[M+H]+,20.0,val,COC(C)c1noc(CN2CCCN(C3CCC(C#N)C3)CC2)n1 +471697,COC(C)c1noc(CN2CCCN(C3CCC(C#N)C3)CC2)n1,334.22375,[M+H]+,20.0,val,COC(C)c1noc(CN2CCCN(C3CCC(C#N)C3)CC2)n1 +471698,COC(C)c1noc(CN2CCCN(C3CCC(C#N)C3)CC2)n1,334.22375,[M+H]+,15.0,val,COC(C)c1noc(CN2CCCN(C3CCC(C#N)C3)CC2)n1 +471699,COC(C)c1noc(CN2CCCN(C3CCC(C#N)C3)CC2)n1,334.22375,[M+H]+,60.0,val,COC(C)c1noc(CN2CCCN(C3CCC(C#N)C3)CC2)n1 +471700,COC(C)c1noc(CN2CCCN(C3CCC(C#N)C3)CC2)n1,334.22375,[M+H]+,30.0,val,COC(C)c1noc(CN2CCCN(C3CCC(C#N)C3)CC2)n1 +471701,COC(C)c1noc(CN2CCCN(C3CCC(C#N)C3)CC2)n1,334.22375,[M+H]+,20.0,val,COC(C)c1noc(CN2CCCN(C3CCC(C#N)C3)CC2)n1 +471702,COC(C)c1noc(CN2CCCN(C3CCC(C#N)C3)CC2)n1,334.22375,[M+H]+,60.0,val,COC(C)c1noc(CN2CCCN(C3CCC(C#N)C3)CC2)n1 +471703,COC(C)c1noc(CN2CCCN(C3CCC(C#N)C3)CC2)n1,334.22375,[M+H]+,20.0,val,COC(C)c1noc(CN2CCCN(C3CCC(C#N)C3)CC2)n1 +471704,CN(CCCO)C1CCN(C(=O)Nc2nnc(C3CC3)cc2)CC1,334.22375,[M+H]+,20.0,val,CN(CCCO)C1CCN(C(=O)Nc2ccc(C3CC3)nn2)CC1 +471705,CN(CCCO)C1CCN(C(=O)Nc2nnc(C3CC3)cc2)CC1,334.22375,[M+H]+,20.0,val,CN(CCCO)C1CCN(C(=O)Nc2ccc(C3CC3)nn2)CC1 +471706,CN(CCCO)C1CCN(C(=O)Nc2nnc(C3CC3)cc2)CC1,334.22375,[M+H]+,60.0,val,CN(CCCO)C1CCN(C(=O)Nc2ccc(C3CC3)nn2)CC1 +471707,CN(CCCO)C1CCN(C(=O)Nc2nnc(C3CC3)cc2)CC1,334.22375,[M+H]+,15.0,val,CN(CCCO)C1CCN(C(=O)Nc2ccc(C3CC3)nn2)CC1 +471708,CN(CCCO)C1CCN(C(=O)Nc2nnc(C3CC3)cc2)CC1,334.22375,[M+H]+,20.0,val,CN(CCCO)C1CCN(C(=O)Nc2ccc(C3CC3)nn2)CC1 +471709,Cc1cc(N(C)C2CCN(CC(=O)N3CCOCC3)CC2)ncn1,334.22375,[M+H]+,20.0,val,Cc1cc(N(C)C2CCN(CC(=O)N3CCOCC3)CC2)ncn1 +471710,Cc1cc(N(C)C2CCN(CC(=O)N3CCOCC3)CC2)ncn1,334.22375,[M+H]+,20.0,val,Cc1cc(N(C)C2CCN(CC(=O)N3CCOCC3)CC2)ncn1 +471711,Cc1cc(N(C)C2CCN(CC(=O)N3CCOCC3)CC2)ncn1,334.22375,[M+H]+,60.0,val,Cc1cc(N(C)C2CCN(CC(=O)N3CCOCC3)CC2)ncn1 +471712,Cc1cc(N(C)C2CCN(CC(=O)N3CCOCC3)CC2)ncn1,334.22375,[M+H]+,15.0,val,Cc1cc(N(C)C2CCN(CC(=O)N3CCOCC3)CC2)ncn1 +471713,Cc1cc(N(C)C2CCN(CC(=O)N3CCOCC3)CC2)ncn1,334.22375,[M+H]+,20.0,val,Cc1cc(N(C)C2CCN(CC(=O)N3CCOCC3)CC2)ncn1 +471714,Cc1cc(N(C)C2CCN(CC(=O)N3CCOCC3)CC2)ncn1,334.22375,[M+H]+,45.0,val,Cc1cc(N(C)C2CCN(CC(=O)N3CCOCC3)CC2)ncn1 +471715,Cc1cc(N(C)C2CCN(CC(=O)N3CCOCC3)CC2)ncn1,334.22375,[M+H]+,60.0,val,Cc1cc(N(C)C2CCN(CC(=O)N3CCOCC3)CC2)ncn1 +471716,Cc1cc(N(C)C2CCN(CC(=O)N3CCOCC3)CC2)ncn1,334.22375,[M+H]+,20.0,val,Cc1cc(N(C)C2CCN(CC(=O)N3CCOCC3)CC2)ncn1 +471717,CN1CCCC(C(=O)N2CCC(Oc3ccc(N(C)C)nn3)C2)C1,334.22375,[M+H]+,20.0,val,CN1CCCC(C(=O)N2CCC(Oc3ccc(N(C)C)nn3)C2)C1 +471718,CN1CCCC(C(=O)N2CCC(Oc3ccc(N(C)C)nn3)C2)C1,334.22375,[M+H]+,20.0,val,CN1CCCC(C(=O)N2CCC(Oc3ccc(N(C)C)nn3)C2)C1 +471719,CN1CCCC(C(=O)N2CCC(Oc3ccc(N(C)C)nn3)C2)C1,334.22375,[M+H]+,45.0,val,CN1CCCC(C(=O)N2CCC(Oc3ccc(N(C)C)nn3)C2)C1 +471720,CN1CCCC(C(=O)N2CCC(Oc3ccc(N(C)C)nn3)C2)C1,334.22375,[M+H]+,60.0,val,CN1CCCC(C(=O)N2CCC(Oc3ccc(N(C)C)nn3)C2)C1 +471721,CN1CCCC(C(=O)N2CCC(Oc3ccc(N(C)C)nn3)C2)C1,334.22375,[M+H]+,20.0,val,CN1CCCC(C(=O)N2CCC(Oc3ccc(N(C)C)nn3)C2)C1 +471722,CC1(C)CC(NC(=O)N2CCN(C(=O)C(C)(C)C)CC2)CCO1,360.20594,[M+Cl]-,20.0,val,CC1(C)CC(NC(=O)N2CCN(C(=O)C(C)(C)C)CC2)CCO1 +471723,CC1(C)CC(NC(=O)N2CCN(C(=O)C(C)(C)C)CC2)CCO1,360.20594,[M+Cl]-,15.0,val,CC1(C)CC(NC(=O)N2CCN(C(=O)C(C)(C)C)CC2)CCO1 +471724,CC1(C)CC(NC(=O)N2CCN(C(=O)C(C)(C)C)CC2)CCO1,370.23474,[M+FA]-,20.0,val,CC1(C)CC(NC(=O)N2CCN(C(=O)C(C)(C)C)CC2)CCO1 +471725,CC1(C)CC(NC(=O)N2CCN(C(=O)C(C)(C)C)CC2)CCO1,370.23474,[M+FA]-,20.0,val,CC1(C)CC(NC(=O)N2CCN(C(=O)C(C)(C)C)CC2)CCO1 +471726,CC1(C)CC(NC(=O)N2CCN(C(=O)C(C)(C)C)CC2)CCO1,370.23474,[M+FA]-,60.0,val,CC1(C)CC(NC(=O)N2CCN(C(=O)C(C)(C)C)CC2)CCO1 +471727,CC1(C)CC(NC(=O)N2CCN(C(=O)C(C)(C)C)CC2)CCO1,370.23474,[M+FA]-,15.0,val,CC1(C)CC(NC(=O)N2CCN(C(=O)C(C)(C)C)CC2)CCO1 +471728,CC1(C)CC(NC(=O)N2CCN(C(=O)C(C)(C)C)CC2)CCO1,370.23474,[M+FA]-,20.0,val,CC1(C)CC(NC(=O)N2CCN(C(=O)C(C)(C)C)CC2)CCO1 +471729,CC(NC1CC(=O)N(CCN2CCOCC2)C1)C1(C)CCCO1,326.24382,[M+H]+,20.0,val,CC(NC1CC(=O)N(CCN2CCOCC2)C1)C1(C)CCCO1 +471730,CC(NC1CC(=O)N(CCN2CCOCC2)C1)C1(C)CCCO1,326.24382,[M+H]+,20.0,val,CC(NC1CC(=O)N(CCN2CCOCC2)C1)C1(C)CCCO1 +471731,CC(NC1CC(=O)N(CCN2CCOCC2)C1)C1(C)CCCO1,326.24382,[M+H]+,60.0,val,CC(NC1CC(=O)N(CCN2CCOCC2)C1)C1(C)CCCO1 +471732,CC(NC1CC(=O)N(CCN2CCOCC2)C1)C1(C)CCCO1,326.24382,[M+H]+,20.0,val,CC(NC1CC(=O)N(CCN2CCOCC2)C1)C1(C)CCCO1 +471733,CC(NC1CC(=O)N(CCN2CCOCC2)C1)C1(C)CCCO1,326.24382,[M+H]+,45.0,val,CC(NC1CC(=O)N(CCN2CCOCC2)C1)C1(C)CCCO1 +471734,CC(NC1CC(=O)N(CCN2CCOCC2)C1)C1(C)CCCO1,326.24382,[M+H]+,60.0,val,CC(NC1CC(=O)N(CCN2CCOCC2)C1)C1(C)CCCO1 +471735,CC(NC1CC(=O)N(CCN2CCOCC2)C1)C1(C)CCCO1,326.24382,[M+H]+,20.0,val,CC(NC1CC(=O)N(CCN2CCOCC2)C1)C1(C)CCCO1 +471736,CC(NC1CC(=O)N(CCN2CCOCC2)C1)C1(C)CCCO1,326.24382,[M+H]+,45.0,val,CC(NC1CC(=O)N(CCN2CCOCC2)C1)C1(C)CCCO1 +471737,CC1(C)CC(NC(=O)N2CCN(C(=O)C(C)(C)C)CC2)CCO1,326.24382,[M+H]+,20.0,val,CC1(C)CC(NC(=O)N2CCN(C(=O)C(C)(C)C)CC2)CCO1 +471738,CC1(C)CC(NC(=O)N2CCN(C(=O)C(C)(C)C)CC2)CCO1,326.24382,[M+H]+,20.0,val,CC1(C)CC(NC(=O)N2CCN(C(=O)C(C)(C)C)CC2)CCO1 +471739,CC1(C)CC(NC(=O)N2CCN(C(=O)C(C)(C)C)CC2)CCO1,326.24382,[M+H]+,60.0,val,CC1(C)CC(NC(=O)N2CCN(C(=O)C(C)(C)C)CC2)CCO1 +471740,CC1(C)CC(NC(=O)N2CCN(C(=O)C(C)(C)C)CC2)CCO1,326.24382,[M+H]+,30.0,val,CC1(C)CC(NC(=O)N2CCN(C(=O)C(C)(C)C)CC2)CCO1 +471741,CC1(C)CC(NC(=O)N2CCN(C(=O)C(C)(C)C)CC2)CCO1,326.24382,[M+H]+,20.0,val,CC1(C)CC(NC(=O)N2CCN(C(=O)C(C)(C)C)CC2)CCO1 +471742,CCCCCCCCCCCCCC(=O)OCC(O)CO,303.25299,[M+H]+,20.0,val,CCCCCCCCCCCCCC(=O)OCC(O)CO +471743,CCCCCCCCCCCCCC(=O)OCC(O)CO,303.25299,[M+H]+,20.0,val,CCCCCCCCCCCCCC(=O)OCC(O)CO +471744,CCCCCCCCCCCCCC(=O)OCC(O)CO,303.25299,[M+H]+,60.0,val,CCCCCCCCCCCCCC(=O)OCC(O)CO +471745,CCCCCCCCCCCCCC(=O)OCC(O)CO,303.25299,[M+H]+,30.0,val,CCCCCCCCCCCCCC(=O)OCC(O)CO +471746,CCCCCCCCCCCCCC(=O)OCC(O)CO,303.25299,[M+H]+,20.0,val,CCCCCCCCCCCCCC(=O)OCC(O)CO +471747,CCC(C)(C)OCC(O)CN1C(C)(C)CC(O)CC1(C)C,302.26897,[M+H]+,20.0,val,CCC(C)(C)OCC(O)CN1C(C)(C)CC(O)CC1(C)C +471748,CCC(C)(C)OCC(O)CN1C(C)(C)CC(O)CC1(C)C,302.26897,[M+H]+,20.0,val,CCC(C)(C)OCC(O)CN1C(C)(C)CC(O)CC1(C)C +471749,CCC(C)(C)OCC(O)CN1C(C)(C)CC(O)CC1(C)C,302.26897,[M+H]+,45.0,val,CCC(C)(C)OCC(O)CN1C(C)(C)CC(O)CC1(C)C +471750,CCC(C)(C)OCC(O)CN1C(C)(C)CC(O)CC1(C)C,302.26897,[M+H]+,60.0,val,CCC(C)(C)OCC(O)CN1C(C)(C)CC(O)CC1(C)C +471751,CCC(C)(C)OCC(O)CN1C(C)(C)CC(O)CC1(C)C,302.26897,[M+H]+,20.0,val,CCC(C)(C)OCC(O)CN1C(C)(C)CC(O)CC1(C)C +471752,N#CC(c1ccc(F)cc1)c1c(Cl)cc(-n2ncc(=O)[nH]c2=O)cc1Cl,389.00138,[M-H]-,20.0,val,N#CC(c1ccc(F)cc1)c1c(Cl)cc(-n2ncc(=O)[nH]c2=O)cc1Cl +471753,N#CC(c1ccc(F)cc1)c1c(Cl)cc(-n2ncc(=O)[nH]c2=O)cc1Cl,389.00138,[M-H]-,20.0,val,N#CC(c1ccc(F)cc1)c1c(Cl)cc(-n2ncc(=O)[nH]c2=O)cc1Cl +471754,N#CC(c1ccc(F)cc1)c1c(Cl)cc(-n2ncc(=O)[nH]c2=O)cc1Cl,389.00138,[M-H]-,60.0,val,N#CC(c1ccc(F)cc1)c1c(Cl)cc(-n2ncc(=O)[nH]c2=O)cc1Cl +471755,N#CC(c1ccc(F)cc1)c1c(Cl)cc(-n2ncc(=O)[nH]c2=O)cc1Cl,389.00138,[M-H]-,30.0,val,N#CC(c1ccc(F)cc1)c1c(Cl)cc(-n2ncc(=O)[nH]c2=O)cc1Cl +471756,N#CC(c1ccc(F)cc1)c1c(Cl)cc(-n2ncc(=O)[nH]c2=O)cc1Cl,389.00138,[M-H]-,20.0,val,N#CC(c1ccc(F)cc1)c1c(Cl)cc(-n2ncc(=O)[nH]c2=O)cc1Cl +471757,O=C(NC(=Nc1n[nH]c(C(F)(F)F)c1)Nc1cc(F)cc(Cl)c1)c1cc(Cl)ccc1,458.0204,[M-H]-,20.0,val,O=C(NC(=Nc1cc(C(F)(F)F)[nH]n1)Nc1cc(F)cc(Cl)c1)c1cccc(Cl)c1 +471758,O=C(NC(=Nc1n[nH]c(C(F)(F)F)c1)Nc1cc(F)cc(Cl)c1)c1cc(Cl)ccc1,458.0204,[M-H]-,20.0,val,O=C(NC(=Nc1cc(C(F)(F)F)[nH]n1)Nc1cc(F)cc(Cl)c1)c1cccc(Cl)c1 +471759,O=C(NC(=Nc1n[nH]c(C(F)(F)F)c1)Nc1cc(F)cc(Cl)c1)c1cc(Cl)ccc1,458.0204,[M-H]-,60.0,val,O=C(NC(=Nc1cc(C(F)(F)F)[nH]n1)Nc1cc(F)cc(Cl)c1)c1cccc(Cl)c1 +471760,O=C(NC(=Nc1n[nH]c(C(F)(F)F)c1)Nc1cc(F)cc(Cl)c1)c1cc(Cl)ccc1,458.0204,[M-H]-,30.0,val,O=C(NC(=Nc1cc(C(F)(F)F)[nH]n1)Nc1cc(F)cc(Cl)c1)c1cccc(Cl)c1 +471761,O=C(NC(=Nc1n[nH]c(C(F)(F)F)c1)Nc1cc(F)cc(Cl)c1)c1cc(Cl)ccc1,458.0204,[M-H]-,20.0,val,O=C(NC(=Nc1cc(C(F)(F)F)[nH]n1)Nc1cc(F)cc(Cl)c1)c1cccc(Cl)c1 +471762,O=C(NC(=Nc1n[nH]c(C(F)(F)F)c1)Nc1cc(F)cc(Cl)c1)c1cc(Cl)ccc1,460.03495,[M+H]+,20.0,val,O=C(NC(=Nc1cc(C(F)(F)F)[nH]n1)Nc1cc(F)cc(Cl)c1)c1cccc(Cl)c1 +471763,O=C(NC(=Nc1n[nH]c(C(F)(F)F)c1)Nc1cc(F)cc(Cl)c1)c1cc(Cl)ccc1,460.03495,[M+H]+,20.0,val,O=C(NC(=Nc1cc(C(F)(F)F)[nH]n1)Nc1cc(F)cc(Cl)c1)c1cccc(Cl)c1 +471764,O=C(NC(=Nc1n[nH]c(C(F)(F)F)c1)Nc1cc(F)cc(Cl)c1)c1cc(Cl)ccc1,460.03495,[M+H]+,60.0,val,O=C(NC(=Nc1cc(C(F)(F)F)[nH]n1)Nc1cc(F)cc(Cl)c1)c1cccc(Cl)c1 +471765,O=C(NC(=Nc1n[nH]c(C(F)(F)F)c1)Nc1cc(F)cc(Cl)c1)c1cc(Cl)ccc1,460.03495,[M+H]+,30.0,val,O=C(NC(=Nc1cc(C(F)(F)F)[nH]n1)Nc1cc(F)cc(Cl)c1)c1cccc(Cl)c1 +471766,O=C(NC(=Nc1n[nH]c(C(F)(F)F)c1)Nc1cc(F)cc(Cl)c1)c1cc(Cl)ccc1,460.03495,[M+H]+,20.0,val,O=C(NC(=Nc1cc(C(F)(F)F)[nH]n1)Nc1cc(F)cc(Cl)c1)c1cccc(Cl)c1 +471767,O=C(NC(=Nc1n[nH]c(C(F)(F)F)c1)Nc1cc(F)cc(Cl)c1)c1cc(Cl)ccc1,460.03495,[M+H]+,60.0,val,O=C(NC(=Nc1cc(C(F)(F)F)[nH]n1)Nc1cc(F)cc(Cl)c1)c1cccc(Cl)c1 +471768,O=C(NC(=Nc1n[nH]c(C(F)(F)F)c1)Nc1cc(F)cc(Cl)c1)c1cc(Cl)ccc1,460.03495,[M+H]+,30.0,val,O=C(NC(=Nc1cc(C(F)(F)F)[nH]n1)Nc1cc(F)cc(Cl)c1)c1cccc(Cl)c1 +471769,O=C(NC(=Nc1n[nH]c(C(F)(F)F)c1)Nc1cc(F)cc(Cl)c1)c1cc(Cl)ccc1,460.03495,[M+H]+,20.0,val,O=C(NC(=Nc1cc(C(F)(F)F)[nH]n1)Nc1cc(F)cc(Cl)c1)c1cccc(Cl)c1 +471770,N#Cc1c(-c2ccccc2)cc(=S)n2c1[nH]c1ccccc12,300.06009,[M-H]-,20.0,val,N#Cc1c(-c2ccccc2)cc(=S)n2c1[nH]c1ccccc12 +471771,N#Cc1c(-c2ccccc2)cc(=S)n2c1[nH]c1ccccc12,300.06009,[M-H]-,20.0,val,N#Cc1c(-c2ccccc2)cc(=S)n2c1[nH]c1ccccc12 +471772,N#Cc1c(-c2ccccc2)cc(=S)n2c1[nH]c1ccccc12,300.06009,[M-H]-,75.0,val,N#Cc1c(-c2ccccc2)cc(=S)n2c1[nH]c1ccccc12 +471773,N#Cc1c(-c2ccccc2)cc(=S)n2c1[nH]c1ccccc12,300.06009,[M-H]-,60.0,val,N#Cc1c(-c2ccccc2)cc(=S)n2c1[nH]c1ccccc12 +471774,Nc1nc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CC(O)C4)c(Cl)c32)c(F)cc1F,485.04812,[M+FA]-,15.0,val,Nc1nc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CC(O)C4)c(Cl)c32)c(F)cc1F +471775,Nc1nc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CC(O)C4)c(Cl)c32)c(F)cc1F,485.04812,[M+FA]-,15.0,val,Nc1nc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CC(O)C4)c(Cl)c32)c(F)cc1F +471776,Nc1nc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CC(O)C4)c(Cl)c32)c(F)cc1F,485.04812,[M+FA]-,20.0,val,Nc1nc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CC(O)C4)c(Cl)c32)c(F)cc1F +471777,Nc1nc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CC(O)C4)c(Cl)c32)c(F)cc1F,485.04812,[M+FA]-,60.0,val,Nc1nc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CC(O)C4)c(Cl)c32)c(F)cc1F +471778,Nc1nc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CC(O)C4)c(Cl)c32)c(F)cc1F,485.04812,[M+FA]-,15.0,val,Nc1nc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CC(O)C4)c(Cl)c32)c(F)cc1F +471779,Nc1nc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CC(O)C4)c(Cl)c32)c(F)cc1F,439.04264,[M-H]-,20.0,val,Nc1nc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CC(O)C4)c(Cl)c32)c(F)cc1F +471780,Nc1nc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CC(O)C4)c(Cl)c32)c(F)cc1F,439.04264,[M-H]-,20.0,val,Nc1nc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CC(O)C4)c(Cl)c32)c(F)cc1F +471781,Nc1nc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CC(O)C4)c(Cl)c32)c(F)cc1F,439.04264,[M-H]-,60.0,val,Nc1nc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CC(O)C4)c(Cl)c32)c(F)cc1F +471782,Nc1nc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CC(O)C4)c(Cl)c32)c(F)cc1F,439.04264,[M-H]-,15.0,val,Nc1nc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CC(O)C4)c(Cl)c32)c(F)cc1F +471783,Nc1nc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CC(O)C4)c(Cl)c32)c(F)cc1F,439.04264,[M-H]-,20.0,val,Nc1nc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CC(O)C4)c(Cl)c32)c(F)cc1F +471784,Nc1nc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CC(O)C4)c(Cl)c32)c(F)cc1F,475.01932,[M+Cl]-,20.0,val,Nc1nc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CC(O)C4)c(Cl)c32)c(F)cc1F +471785,Nc1nc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CC(O)C4)c(Cl)c32)c(F)cc1F,475.01932,[M+Cl]-,20.0,val,Nc1nc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CC(O)C4)c(Cl)c32)c(F)cc1F +471786,Nc1nc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CC(O)C4)c(Cl)c32)c(F)cc1F,475.01932,[M+Cl]-,60.0,val,Nc1nc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CC(O)C4)c(Cl)c32)c(F)cc1F +471787,Nc1nc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CC(O)C4)c(Cl)c32)c(F)cc1F,475.01932,[M+Cl]-,15.0,val,Nc1nc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CC(O)C4)c(Cl)c32)c(F)cc1F +471788,Nc1nc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CC(O)C4)c(Cl)c32)c(F)cc1F,475.01932,[M+Cl]-,20.0,val,Nc1nc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CC(O)C4)c(Cl)c32)c(F)cc1F +471789,Nc1nc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CC(O)C4)c(Cl)c32)c(F)cc1F,485.04812,[M+FA]-,20.0,val,Nc1nc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CC(O)C4)c(Cl)c32)c(F)cc1F +471790,Nc1nc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CC(O)C4)c(Cl)c32)c(F)cc1F,485.04812,[M+FA]-,20.0,val,Nc1nc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CC(O)C4)c(Cl)c32)c(F)cc1F +471791,Nc1nc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CC(O)C4)c(Cl)c32)c(F)cc1F,485.04812,[M+FA]-,60.0,val,Nc1nc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CC(O)C4)c(Cl)c32)c(F)cc1F +471792,Nc1nc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CC(O)C4)c(Cl)c32)c(F)cc1F,485.04812,[M+FA]-,15.0,val,Nc1nc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CC(O)C4)c(Cl)c32)c(F)cc1F +471793,Nc1nc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CC(O)C4)c(Cl)c32)c(F)cc1F,485.04812,[M+FA]-,20.0,val,Nc1nc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CC(O)C4)c(Cl)c32)c(F)cc1F +471794,Nc1nc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CC(O)C4)c(Cl)c32)c(F)cc1F,485.04812,[M+FA]-,60.0,val,Nc1nc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CC(O)C4)c(Cl)c32)c(F)cc1F +471795,Nc1nc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CC(O)C4)c(Cl)c32)c(F)cc1F,485.04812,[M+FA]-,15.0,val,Nc1nc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CC(O)C4)c(Cl)c32)c(F)cc1F +471796,Nc1nc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CC(O)C4)c(Cl)c32)c(F)cc1F,485.04812,[M+FA]-,20.0,val,Nc1nc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CC(O)C4)c(Cl)c32)c(F)cc1F +471797,Nc1nc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CC(O)C4)c(Cl)c32)c(F)cc1F,441.05719,[M+H]+,20.0,val,Nc1nc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CC(O)C4)c(Cl)c32)c(F)cc1F +471798,Nc1nc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CC(O)C4)c(Cl)c32)c(F)cc1F,441.05719,[M+H]+,20.0,val,Nc1nc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CC(O)C4)c(Cl)c32)c(F)cc1F +471799,Nc1nc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CC(O)C4)c(Cl)c32)c(F)cc1F,441.05719,[M+H]+,60.0,val,Nc1nc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CC(O)C4)c(Cl)c32)c(F)cc1F +471800,Nc1nc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CC(O)C4)c(Cl)c32)c(F)cc1F,441.05719,[M+H]+,15.0,val,Nc1nc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CC(O)C4)c(Cl)c32)c(F)cc1F +471801,Nc1nc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CC(O)C4)c(Cl)c32)c(F)cc1F,441.05719,[M+H]+,20.0,val,Nc1nc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CC(O)C4)c(Cl)c32)c(F)cc1F +471802,Nc1nc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CC(O)C4)c(Cl)c32)c(F)cc1F,441.05719,[M+H]+,45.0,val,Nc1nc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CC(O)C4)c(Cl)c32)c(F)cc1F +471803,Nc1nc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CC(O)C4)c(Cl)c32)c(F)cc1F,441.05719,[M+H]+,60.0,val,Nc1nc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CC(O)C4)c(Cl)c32)c(F)cc1F +471804,Nc1nc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CC(O)C4)c(Cl)c32)c(F)cc1F,441.05719,[M+H]+,20.0,val,Nc1nc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CC(O)C4)c(Cl)c32)c(F)cc1F +471805,Cc1cc(-c2nc3c(c(-c4ccccc4Cl)cs3)c(=O)[nH]2)ncc1,354.04624,[M+H]+,60.0,val,Cc1ccnc(-c2nc3scc(-c4ccccc4Cl)c3c(=O)[nH]2)c1 +471806,Cc1cc(-c2nc3c(c(-c4ccccc4Cl)cs3)c(=O)[nH]2)ncc1,354.04624,[M+H]+,60.0,val,Cc1ccnc(-c2nc3scc(-c4ccccc4Cl)c3c(=O)[nH]2)c1 +471807,Cc1cc(-c2nc3c(c(-c4ccccc4Cl)cs3)c(=O)[nH]2)ncc1,354.04624,[M+H]+,20.0,val,Cc1ccnc(-c2nc3scc(-c4ccccc4Cl)c3c(=O)[nH]2)c1 +471808,Cc1cc(-c2nc3c(c(-c4ccccc4Cl)cs3)c(=O)[nH]2)ncc1,354.04624,[M+H]+,60.0,val,Cc1ccnc(-c2nc3scc(-c4ccccc4Cl)c3c(=O)[nH]2)c1 +471809,Cc1cc(-c2nc3c(c(-c4ccccc4Cl)cs3)c(=O)[nH]2)ncc1,354.04624,[M+H]+,20.0,val,Cc1ccnc(-c2nc3scc(-c4ccccc4Cl)c3c(=O)[nH]2)c1 +471810,Cc1cc(-c2nc3c(c(-c4ccccc4Cl)cs3)c(=O)[nH]2)ncc1,354.04624,[M+H]+,60.0,val,Cc1ccnc(-c2nc3scc(-c4ccccc4Cl)c3c(=O)[nH]2)c1 +471811,O=c1[nH]c(=S)[nH]c2nc(-c3ccccc3)c(-c3ccccc3)nc12,331.06591,[M-H]-,20.0,val,O=c1[nH]c(=S)[nH]c2nc(-c3ccccc3)c(-c3ccccc3)nc12 +471812,O=c1[nH]c(=S)[nH]c2nc(-c3ccccc3)c(-c3ccccc3)nc12,331.06591,[M-H]-,60.0,val,O=c1[nH]c(=S)[nH]c2nc(-c3ccccc3)c(-c3ccccc3)nc12 +471813,O=c1[nH]c(=S)[nH]c2nc(-c3ccccc3)c(-c3ccccc3)nc12,331.06591,[M-H]-,30.0,val,O=c1[nH]c(=S)[nH]c2nc(-c3ccccc3)c(-c3ccccc3)nc12 +471814,O=c1[nH]c(=S)[nH]c2nc(-c3ccccc3)c(-c3ccccc3)nc12,331.06591,[M-H]-,20.0,val,O=c1[nH]c(=S)[nH]c2nc(-c3ccccc3)c(-c3ccccc3)nc12 +471815,O=c1[nH]c(=S)[nH]c2nc(-c3ccccc3)c(-c3ccccc3)nc12,331.06591,[M-H]-,60.0,val,O=c1[nH]c(=S)[nH]c2nc(-c3ccccc3)c(-c3ccccc3)nc12 +471816,O=c1[nH]c(=S)[nH]c2nc(-c3ccccc3)c(-c3ccccc3)nc12,331.06591,[M-H]-,30.0,val,O=c1[nH]c(=S)[nH]c2nc(-c3ccccc3)c(-c3ccccc3)nc12 +471817,O=c1[nH]c(=S)[nH]c2nc(-c3ccccc3)c(-c3ccccc3)nc12,331.06591,[M-H]-,20.0,val,O=c1[nH]c(=S)[nH]c2nc(-c3ccccc3)c(-c3ccccc3)nc12 +471818,O=c1[nH]c(=S)[nH]c2nc(-c3ccccc3)c(-c3ccccc3)nc12,377.07138,[M+FA]-,30.0,val,O=c1[nH]c(=S)[nH]c2nc(-c3ccccc3)c(-c3ccccc3)nc12 +471819,O=c1[nH]c(=S)[nH]c2nc(-c3ccccc3)c(-c3ccccc3)nc12,377.07138,[M+FA]-,30.0,val,O=c1[nH]c(=S)[nH]c2nc(-c3ccccc3)c(-c3ccccc3)nc12 +471820,O=c1[nH]c(=S)[nH]c2nc(-c3ccccc3)c(-c3ccccc3)nc12,377.07138,[M+FA]-,20.0,val,O=c1[nH]c(=S)[nH]c2nc(-c3ccccc3)c(-c3ccccc3)nc12 +471821,O=c1[nH]c(=S)[nH]c2nc(-c3ccccc3)c(-c3ccccc3)nc12,377.07138,[M+FA]-,60.0,val,O=c1[nH]c(=S)[nH]c2nc(-c3ccccc3)c(-c3ccccc3)nc12 +471822,O=c1[nH]c(=S)[nH]c2nc(-c3ccccc3)c(-c3ccccc3)nc12,377.07138,[M+FA]-,30.0,val,O=c1[nH]c(=S)[nH]c2nc(-c3ccccc3)c(-c3ccccc3)nc12 +471823,O=c1[nH]c(=S)[nH]c2nc(-c3ccccc3)c(-c3ccccc3)nc12,333.08046,[M+H]+,20.0,val,O=c1[nH]c(=S)[nH]c2nc(-c3ccccc3)c(-c3ccccc3)nc12 +471824,O=c1[nH]c(=S)[nH]c2nc(-c3ccccc3)c(-c3ccccc3)nc12,333.08046,[M+H]+,20.0,val,O=c1[nH]c(=S)[nH]c2nc(-c3ccccc3)c(-c3ccccc3)nc12 +471825,O=c1[nH]c(=S)[nH]c2nc(-c3ccccc3)c(-c3ccccc3)nc12,333.08046,[M+H]+,60.0,val,O=c1[nH]c(=S)[nH]c2nc(-c3ccccc3)c(-c3ccccc3)nc12 +471826,O=c1[nH]c(=S)[nH]c2nc(-c3ccccc3)c(-c3ccccc3)nc12,333.08046,[M+H]+,20.0,val,O=c1[nH]c(=S)[nH]c2nc(-c3ccccc3)c(-c3ccccc3)nc12 +471827,O=c1[nH]c(=S)[nH]c2nc(-c3ccccc3)c(-c3ccccc3)nc12,333.08046,[M+H]+,45.0,val,O=c1[nH]c(=S)[nH]c2nc(-c3ccccc3)c(-c3ccccc3)nc12 +471828,Cc1nn(-c2ccccc2)c2[nH]c(=O)c(C#N)c(-c3cccs3)c12,331.06591,[M-H]-,20.0,val,Cc1nn(-c2ccccc2)c2[nH]c(=O)c(C#N)c(-c3cccs3)c12 +471829,Cc1nn(-c2ccccc2)c2[nH]c(=O)c(C#N)c(-c3cccs3)c12,331.06591,[M-H]-,20.0,val,Cc1nn(-c2ccccc2)c2[nH]c(=O)c(C#N)c(-c3cccs3)c12 +471830,Cc1nn(-c2ccccc2)c2[nH]c(=O)c(C#N)c(-c3cccs3)c12,331.06591,[M-H]-,60.0,val,Cc1nn(-c2ccccc2)c2[nH]c(=O)c(C#N)c(-c3cccs3)c12 +471831,Cc1nn(-c2ccccc2)c2[nH]c(=O)c(C#N)c(-c3cccs3)c12,331.06591,[M-H]-,20.0,val,Cc1nn(-c2ccccc2)c2[nH]c(=O)c(C#N)c(-c3cccs3)c12 +471832,Cc1nn(-c2ccccc2)c2[nH]c(=O)c(C#N)c(-c3cccs3)c12,331.06591,[M-H]-,20.0,val,Cc1nn(-c2ccccc2)c2[nH]c(=O)c(C#N)c(-c3cccs3)c12 +471833,Cc1nn(-c2ccccc2)c2[nH]c(=O)c(C#N)c(-c3cccs3)c12,331.06591,[M-H]-,60.0,val,Cc1nn(-c2ccccc2)c2[nH]c(=O)c(C#N)c(-c3cccs3)c12 +471834,Cc1nn(-c2ccccc2)c2[nH]c(=O)c(C#N)c(-c3cccs3)c12,333.08046,[M+H]+,20.0,val,Cc1nn(-c2ccccc2)c2[nH]c(=O)c(C#N)c(-c3cccs3)c12 +471835,Cc1nn(-c2ccccc2)c2[nH]c(=O)c(C#N)c(-c3cccs3)c12,333.08046,[M+H]+,20.0,val,Cc1nn(-c2ccccc2)c2[nH]c(=O)c(C#N)c(-c3cccs3)c12 +471836,Cc1nn(-c2ccccc2)c2[nH]c(=O)c(C#N)c(-c3cccs3)c12,333.08046,[M+H]+,60.0,val,Cc1nn(-c2ccccc2)c2[nH]c(=O)c(C#N)c(-c3cccs3)c12 +471837,Cc1nn(-c2ccccc2)c2[nH]c(=O)c(C#N)c(-c3cccs3)c12,333.08046,[M+H]+,15.0,val,Cc1nn(-c2ccccc2)c2[nH]c(=O)c(C#N)c(-c3cccs3)c12 +471838,Cc1nn(-c2ccccc2)c2[nH]c(=O)c(C#N)c(-c3cccs3)c12,333.08046,[M+H]+,20.0,val,Cc1nn(-c2ccccc2)c2[nH]c(=O)c(C#N)c(-c3cccs3)c12 +471839,CCc1nc2oc3ccc(Br)cc3c(=O)c2c(=O)n1Cc1ccco1,401.01315,[M+H]+,20.0,val,CCc1nc2oc3ccc(Br)cc3c(=O)c2c(=O)n1Cc1ccco1 +471840,CCc1nc2oc3ccc(Br)cc3c(=O)c2c(=O)n1Cc1ccco1,401.01315,[M+H]+,60.0,val,CCc1nc2oc3ccc(Br)cc3c(=O)c2c(=O)n1Cc1ccco1 +471841,CCc1nc2oc3ccc(Br)cc3c(=O)c2c(=O)n1Cc1ccco1,401.01315,[M+H]+,15.0,val,CCc1nc2oc3ccc(Br)cc3c(=O)c2c(=O)n1Cc1ccco1 +471842,CCc1nc2oc3ccc(Br)cc3c(=O)c2c(=O)n1Cc1ccco1,401.01315,[M+H]+,20.0,val,CCc1nc2oc3ccc(Br)cc3c(=O)c2c(=O)n1Cc1ccco1 +471843,CC(ONC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)Nc1ccc(Cl)cc1,453.04461,[M-H]-,20.0,val,CC(ONC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)Nc1ccc(Cl)cc1 +471844,CC(ONC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)Nc1ccc(Cl)cc1,453.04461,[M-H]-,20.0,val,CC(ONC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)Nc1ccc(Cl)cc1 +471845,CC(ONC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)Nc1ccc(Cl)cc1,453.04461,[M-H]-,60.0,val,CC(ONC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)Nc1ccc(Cl)cc1 +471846,CC(ONC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)Nc1ccc(Cl)cc1,453.04461,[M-H]-,30.0,val,CC(ONC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)Nc1ccc(Cl)cc1 +471847,CC(ONC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)Nc1ccc(Cl)cc1,453.04461,[M-H]-,20.0,val,CC(ONC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)Nc1ccc(Cl)cc1 +471848,CC(ONC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)Nc1ccc(Cl)cc1,455.05917,[M+H]+,20.0,val,CC(ONC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)Nc1ccc(Cl)cc1 +471849,CC(ONC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)Nc1ccc(Cl)cc1,455.05917,[M+H]+,20.0,val,CC(ONC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)Nc1ccc(Cl)cc1 +471850,CC(ONC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)Nc1ccc(Cl)cc1,455.05917,[M+H]+,60.0,val,CC(ONC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)Nc1ccc(Cl)cc1 +471851,CC(ONC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)Nc1ccc(Cl)cc1,455.05917,[M+H]+,30.0,val,CC(ONC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)Nc1ccc(Cl)cc1 +471852,CC(ONC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)Nc1ccc(Cl)cc1,455.05917,[M+H]+,20.0,val,CC(ONC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)Nc1ccc(Cl)cc1 +471853,CCc1nc2cc(-c3noc(-c4ccc5c(c4)OCO5)n3)ccc2o1,336.09788,[M+H]+,20.0,val,CCc1nc2cc(-c3noc(-c4ccc5c(c4)OCO5)n3)ccc2o1 +471854,CCc1nc2cc(-c3noc(-c4ccc5c(c4)OCO5)n3)ccc2o1,336.09788,[M+H]+,20.0,val,CCc1nc2cc(-c3noc(-c4ccc5c(c4)OCO5)n3)ccc2o1 +471855,CCc1nc2cc(-c3noc(-c4ccc5c(c4)OCO5)n3)ccc2o1,336.09788,[M+H]+,60.0,val,CCc1nc2cc(-c3noc(-c4ccc5c(c4)OCO5)n3)ccc2o1 +471856,CCc1nc2cc(-c3noc(-c4ccc5c(c4)OCO5)n3)ccc2o1,336.09788,[M+H]+,20.0,val,CCc1nc2cc(-c3noc(-c4ccc5c(c4)OCO5)n3)ccc2o1 +471857,CCc1nc2cc(-c3noc(-c4ccc5c(c4)OCO5)n3)ccc2o1,336.09788,[M+H]+,60.0,val,CCc1nc2cc(-c3noc(-c4ccc5c(c4)OCO5)n3)ccc2o1 +471858,Cn1cc(-c2nn3c(Sc4cc5c(cc4)nccc5)nnc3cc2)cn1,360.10259,[M+H]+,20.0,val,Cn1cc(-c2ccc3nnc(Sc4ccc5ncccc5c4)n3n2)cn1 +471859,Cn1cc(-c2nn3c(Sc4cc5c(cc4)nccc5)nnc3cc2)cn1,360.10259,[M+H]+,20.0,val,Cn1cc(-c2ccc3nnc(Sc4ccc5ncccc5c4)n3n2)cn1 +471860,Cn1cc(-c2nn3c(Sc4cc5c(cc4)nccc5)nnc3cc2)cn1,360.10259,[M+H]+,60.0,val,Cn1cc(-c2ccc3nnc(Sc4ccc5ncccc5c4)n3n2)cn1 +471861,Cn1cc(-c2nn3c(Sc4cc5c(cc4)nccc5)nnc3cc2)cn1,360.10259,[M+H]+,20.0,val,Cn1cc(-c2ccc3nnc(Sc4ccc5ncccc5c4)n3n2)cn1 +471862,Cn1cc(-c2nn3c(Sc4cc5c(cc4)nccc5)nnc3cc2)cn1,360.10259,[M+H]+,60.0,val,Cn1cc(-c2ccc3nnc(Sc4ccc5ncccc5c4)n3n2)cn1 +471863,O=C(NC[C@@H](O)c1cc(Cl)ccc1)c1c(-c2c(F)cccc2F)[nH]nc1,376.06698,[M-H]-,20.0,val,O=C(NC[C@@H](O)c1cccc(Cl)c1)c1cn[nH]c1-c1c(F)cccc1F +471864,O=C(NC[C@@H](O)c1cc(Cl)ccc1)c1c(-c2c(F)cccc2F)[nH]nc1,376.06698,[M-H]-,20.0,val,O=C(NC[C@@H](O)c1cccc(Cl)c1)c1cn[nH]c1-c1c(F)cccc1F +471865,O=C(NC[C@@H](O)c1cc(Cl)ccc1)c1c(-c2c(F)cccc2F)[nH]nc1,376.06698,[M-H]-,60.0,val,O=C(NC[C@@H](O)c1cccc(Cl)c1)c1cn[nH]c1-c1c(F)cccc1F +471866,O=C(NC[C@@H](O)c1cc(Cl)ccc1)c1c(-c2c(F)cccc2F)[nH]nc1,376.06698,[M-H]-,20.0,val,O=C(NC[C@@H](O)c1cccc(Cl)c1)c1cn[nH]c1-c1c(F)cccc1F +471867,O=C(NC[C@@H](O)c1cc(Cl)ccc1)c1c(-c2c(F)cccc2F)[nH]nc1,376.06698,[M-H]-,45.0,val,O=C(NC[C@@H](O)c1cccc(Cl)c1)c1cn[nH]c1-c1c(F)cccc1F +471868,O=C(NC[C@@H](O)c1cc(Cl)ccc1)c1c(-c2c(F)cccc2F)[nH]nc1,412.04366,[M+Cl]-,20.0,val,O=C(NC[C@@H](O)c1cccc(Cl)c1)c1cn[nH]c1-c1c(F)cccc1F +471869,O=C(NC[C@@H](O)c1cc(Cl)ccc1)c1c(-c2c(F)cccc2F)[nH]nc1,412.04366,[M+Cl]-,20.0,val,O=C(NC[C@@H](O)c1cccc(Cl)c1)c1cn[nH]c1-c1c(F)cccc1F +471870,O=C(NC[C@@H](O)c1cc(Cl)ccc1)c1c(-c2c(F)cccc2F)[nH]nc1,412.04366,[M+Cl]-,60.0,val,O=C(NC[C@@H](O)c1cccc(Cl)c1)c1cn[nH]c1-c1c(F)cccc1F +471871,O=C(NC[C@@H](O)c1cc(Cl)ccc1)c1c(-c2c(F)cccc2F)[nH]nc1,412.04366,[M+Cl]-,15.0,val,O=C(NC[C@@H](O)c1cccc(Cl)c1)c1cn[nH]c1-c1c(F)cccc1F +471872,O=C(NC[C@@H](O)c1cc(Cl)ccc1)c1c(-c2c(F)cccc2F)[nH]nc1,412.04366,[M+Cl]-,20.0,val,O=C(NC[C@@H](O)c1cccc(Cl)c1)c1cn[nH]c1-c1c(F)cccc1F +471873,O=C(NC[C@@H](O)c1cc(Cl)ccc1)c1c(-c2c(F)cccc2F)[nH]nc1,422.07246,[M+FA]-,20.0,val,O=C(NC[C@@H](O)c1cccc(Cl)c1)c1cn[nH]c1-c1c(F)cccc1F +471874,O=C(NC[C@@H](O)c1cc(Cl)ccc1)c1c(-c2c(F)cccc2F)[nH]nc1,422.07246,[M+FA]-,20.0,val,O=C(NC[C@@H](O)c1cccc(Cl)c1)c1cn[nH]c1-c1c(F)cccc1F +471875,O=C(NC[C@@H](O)c1cc(Cl)ccc1)c1c(-c2c(F)cccc2F)[nH]nc1,422.07246,[M+FA]-,60.0,val,O=C(NC[C@@H](O)c1cccc(Cl)c1)c1cn[nH]c1-c1c(F)cccc1F +471876,O=C(NC[C@@H](O)c1cc(Cl)ccc1)c1c(-c2c(F)cccc2F)[nH]nc1,422.07246,[M+FA]-,15.0,val,O=C(NC[C@@H](O)c1cccc(Cl)c1)c1cn[nH]c1-c1c(F)cccc1F +471877,O=C(NC[C@@H](O)c1cc(Cl)ccc1)c1c(-c2c(F)cccc2F)[nH]nc1,422.07246,[M+FA]-,20.0,val,O=C(NC[C@@H](O)c1cccc(Cl)c1)c1cn[nH]c1-c1c(F)cccc1F +471878,O=C(NC[C@@H](O)c1cc(Cl)ccc1)c1c(-c2c(F)cccc2F)[nH]nc1,360.07098,[M+H-H2O]+,20.0,val,O=C(NC[C@@H](O)c1cccc(Cl)c1)c1cn[nH]c1-c1c(F)cccc1F +471879,O=C(NC[C@@H](O)c1cc(Cl)ccc1)c1c(-c2c(F)cccc2F)[nH]nc1,360.07098,[M+H-H2O]+,20.0,val,O=C(NC[C@@H](O)c1cccc(Cl)c1)c1cn[nH]c1-c1c(F)cccc1F +471880,O=C(NC[C@@H](O)c1cc(Cl)ccc1)c1c(-c2c(F)cccc2F)[nH]nc1,360.07098,[M+H-H2O]+,60.0,val,O=C(NC[C@@H](O)c1cccc(Cl)c1)c1cn[nH]c1-c1c(F)cccc1F +471881,O=C(NC[C@@H](O)c1cc(Cl)ccc1)c1c(-c2c(F)cccc2F)[nH]nc1,360.07098,[M+H-H2O]+,30.0,val,O=C(NC[C@@H](O)c1cccc(Cl)c1)c1cn[nH]c1-c1c(F)cccc1F +471882,O=C(NC[C@@H](O)c1cc(Cl)ccc1)c1c(-c2c(F)cccc2F)[nH]nc1,360.07098,[M+H-H2O]+,20.0,val,O=C(NC[C@@H](O)c1cccc(Cl)c1)c1cn[nH]c1-c1c(F)cccc1F +471883,O=C(NC[C@@H](O)c1cc(Cl)ccc1)c1c(-c2c(F)cccc2F)[nH]nc1,378.08154,[M+H]+,20.0,val,O=C(NC[C@@H](O)c1cccc(Cl)c1)c1cn[nH]c1-c1c(F)cccc1F +471884,O=C(NC[C@@H](O)c1cc(Cl)ccc1)c1c(-c2c(F)cccc2F)[nH]nc1,378.08154,[M+H]+,20.0,val,O=C(NC[C@@H](O)c1cccc(Cl)c1)c1cn[nH]c1-c1c(F)cccc1F +471885,O=C(NC[C@@H](O)c1cc(Cl)ccc1)c1c(-c2c(F)cccc2F)[nH]nc1,378.08154,[M+H]+,60.0,val,O=C(NC[C@@H](O)c1cccc(Cl)c1)c1cn[nH]c1-c1c(F)cccc1F +471886,O=C(NC[C@@H](O)c1cc(Cl)ccc1)c1c(-c2c(F)cccc2F)[nH]nc1,378.08154,[M+H]+,15.0,val,O=C(NC[C@@H](O)c1cccc(Cl)c1)c1cn[nH]c1-c1c(F)cccc1F +471887,O=C(NC[C@@H](O)c1cc(Cl)ccc1)c1c(-c2c(F)cccc2F)[nH]nc1,378.08154,[M+H]+,20.0,val,O=C(NC[C@@H](O)c1cccc(Cl)c1)c1cn[nH]c1-c1c(F)cccc1F +471888,O=C(NC[C@@H](O)c1cc(Cl)ccc1)c1c(-c2c(F)cccc2F)[nH]nc1,378.08154,[M+H]+,60.0,val,O=C(NC[C@@H](O)c1cccc(Cl)c1)c1cn[nH]c1-c1c(F)cccc1F +471889,O=C(NC[C@@H](O)c1cc(Cl)ccc1)c1c(-c2c(F)cccc2F)[nH]nc1,378.08154,[M+H]+,15.0,val,O=C(NC[C@@H](O)c1cccc(Cl)c1)c1cn[nH]c1-c1c(F)cccc1F +471890,O=C(NC[C@@H](O)c1cc(Cl)ccc1)c1c(-c2c(F)cccc2F)[nH]nc1,378.08154,[M+H]+,20.0,val,O=C(NC[C@@H](O)c1cccc(Cl)c1)c1cn[nH]c1-c1c(F)cccc1F +471891,Clc1ccc(-n2ncc3c(NCc4ccccc4)ncnc32)cc1,334.0865,[M-H]-,20.0,val,Clc1ccc(-n2ncc3c(NCc4ccccc4)ncnc32)cc1 +471892,Clc1ccc(-n2ncc3c(NCc4ccccc4)ncnc32)cc1,334.0865,[M-H]-,20.0,val,Clc1ccc(-n2ncc3c(NCc4ccccc4)ncnc32)cc1 +471893,Clc1ccc(-n2ncc3c(NCc4ccccc4)ncnc32)cc1,334.0865,[M-H]-,60.0,val,Clc1ccc(-n2ncc3c(NCc4ccccc4)ncnc32)cc1 +471894,Clc1ccc(-n2ncc3c(NCc4ccccc4)ncnc32)cc1,334.0865,[M-H]-,20.0,val,Clc1ccc(-n2ncc3c(NCc4ccccc4)ncnc32)cc1 +471895,Clc1ccc(-n2ncc3c(NCc4ccccc4)ncnc32)cc1,334.0865,[M-H]-,60.0,val,Clc1ccc(-n2ncc3c(NCc4ccccc4)ncnc32)cc1 +471896,Clc1ccc(-n2ncc3c(NCc4ccccc4)ncnc32)cc1,336.10105,[M+H]+,20.0,val,Clc1ccc(-n2ncc3c(NCc4ccccc4)ncnc32)cc1 +471897,Clc1ccc(-n2ncc3c(NCc4ccccc4)ncnc32)cc1,336.10105,[M+H]+,20.0,val,Clc1ccc(-n2ncc3c(NCc4ccccc4)ncnc32)cc1 +471898,Clc1ccc(-n2ncc3c(NCc4ccccc4)ncnc32)cc1,336.10105,[M+H]+,45.0,val,Clc1ccc(-n2ncc3c(NCc4ccccc4)ncnc32)cc1 +471899,Clc1ccc(-n2ncc3c(NCc4ccccc4)ncnc32)cc1,336.10105,[M+H]+,60.0,val,Clc1ccc(-n2ncc3c(NCc4ccccc4)ncnc32)cc1 +471900,Clc1ccc(-n2ncc3c(NCc4ccccc4)ncnc32)cc1,336.10105,[M+H]+,20.0,val,Clc1ccc(-n2ncc3c(NCc4ccccc4)ncnc32)cc1 +471901,Clc1ccc(-n2ncc3c(NCc4ccccc4)ncnc32)cc1,336.10105,[M+H]+,45.0,val,Clc1ccc(-n2ncc3c(NCc4ccccc4)ncnc32)cc1 +471902,Clc1ccc(-n2ncc3c(NCc4ccccc4)ncnc32)cc1,336.10105,[M+H]+,60.0,val,Clc1ccc(-n2ncc3c(NCc4ccccc4)ncnc32)cc1 +471903,Clc1ccc(-n2ncc3c(NCc4ccccc4)ncnc32)cc1,336.10105,[M+H]+,20.0,val,Clc1ccc(-n2ncc3c(NCc4ccccc4)ncnc32)cc1 +471904,O=C(c1cnccn1)N1CCCC1c1nc(-c2cccc(C(F)(F)F)c2)no1,390.11723,[M+H]+,20.0,val,O=C(c1cnccn1)N1CCCC1c1nc(-c2cccc(C(F)(F)F)c2)no1 +471905,O=C(c1cnccn1)N1CCCC1c1nc(-c2cccc(C(F)(F)F)c2)no1,390.11723,[M+H]+,20.0,val,O=C(c1cnccn1)N1CCCC1c1nc(-c2cccc(C(F)(F)F)c2)no1 +471906,O=C(c1cnccn1)N1CCCC1c1nc(-c2cccc(C(F)(F)F)c2)no1,390.11723,[M+H]+,60.0,val,O=C(c1cnccn1)N1CCCC1c1nc(-c2cccc(C(F)(F)F)c2)no1 +471907,O=C(c1cnccn1)N1CCCC1c1nc(-c2cccc(C(F)(F)F)c2)no1,390.11723,[M+H]+,30.0,val,O=C(c1cnccn1)N1CCCC1c1nc(-c2cccc(C(F)(F)F)c2)no1 +471908,O=C(c1cnccn1)N1CCCC1c1nc(-c2cccc(C(F)(F)F)c2)no1,390.11723,[M+H]+,20.0,val,O=C(c1cnccn1)N1CCCC1c1nc(-c2cccc(C(F)(F)F)c2)no1 +471909,O=S(=O)(CC1CSc2c3c(ncn2)ncn31)c1cc2ccccc2cc1,381.04854,[M-H]-,20.0,val,O=S(=O)(CC1CSc2ncnc3ncn1c23)c1ccc2ccccc2c1 +471910,O=S(=O)(CC1CSc2c3c(ncn2)ncn31)c1cc2ccccc2cc1,381.04854,[M-H]-,20.0,val,O=S(=O)(CC1CSc2ncnc3ncn1c23)c1ccc2ccccc2c1 +471911,O=S(=O)(CC1CSc2c3c(ncn2)ncn31)c1cc2ccccc2cc1,381.04854,[M-H]-,60.0,val,O=S(=O)(CC1CSc2ncnc3ncn1c23)c1ccc2ccccc2c1 +471912,O=S(=O)(CC1CSc2c3c(ncn2)ncn31)c1cc2ccccc2cc1,381.04854,[M-H]-,30.0,val,O=S(=O)(CC1CSc2ncnc3ncn1c23)c1ccc2ccccc2c1 +471913,O=S(=O)(CC1CSc2c3c(ncn2)ncn31)c1cc2ccccc2cc1,381.04854,[M-H]-,20.0,val,O=S(=O)(CC1CSc2ncnc3ncn1c23)c1ccc2ccccc2c1 +471914,O=S(=O)(CC1CSc2c3c(ncn2)ncn31)c1cc2ccccc2cc1,427.05402,[M+FA]-,20.0,val,O=S(=O)(CC1CSc2ncnc3ncn1c23)c1ccc2ccccc2c1 +471915,O=S(=O)(CC1CSc2c3c(ncn2)ncn31)c1cc2ccccc2cc1,427.05402,[M+FA]-,20.0,val,O=S(=O)(CC1CSc2ncnc3ncn1c23)c1ccc2ccccc2c1 +471916,O=S(=O)(CC1CSc2c3c(ncn2)ncn31)c1cc2ccccc2cc1,427.05402,[M+FA]-,60.0,val,O=S(=O)(CC1CSc2ncnc3ncn1c23)c1ccc2ccccc2c1 +471917,O=S(=O)(CC1CSc2c3c(ncn2)ncn31)c1cc2ccccc2cc1,427.05402,[M+FA]-,15.0,val,O=S(=O)(CC1CSc2ncnc3ncn1c23)c1ccc2ccccc2c1 +471918,O=S(=O)(CC1CSc2c3c(ncn2)ncn31)c1cc2ccccc2cc1,427.05402,[M+FA]-,20.0,val,O=S(=O)(CC1CSc2ncnc3ncn1c23)c1ccc2ccccc2c1 +471919,O=S(=O)(CC1CSc2c3c(ncn2)ncn31)c1cc2ccccc2cc1,383.06309,[M+H]+,20.0,val,O=S(=O)(CC1CSc2ncnc3ncn1c23)c1ccc2ccccc2c1 +471920,O=S(=O)(CC1CSc2c3c(ncn2)ncn31)c1cc2ccccc2cc1,383.06309,[M+H]+,20.0,val,O=S(=O)(CC1CSc2ncnc3ncn1c23)c1ccc2ccccc2c1 +471921,O=S(=O)(CC1CSc2c3c(ncn2)ncn31)c1cc2ccccc2cc1,383.06309,[M+H]+,60.0,val,O=S(=O)(CC1CSc2ncnc3ncn1c23)c1ccc2ccccc2c1 +471922,O=S(=O)(CC1CSc2c3c(ncn2)ncn31)c1cc2ccccc2cc1,383.06309,[M+H]+,20.0,val,O=S(=O)(CC1CSc2ncnc3ncn1c23)c1ccc2ccccc2c1 +471923,O=S(=O)(CC1CSc2c3c(ncn2)ncn31)c1cc2ccccc2cc1,383.06309,[M+H]+,45.0,val,O=S(=O)(CC1CSc2ncnc3ncn1c23)c1ccc2ccccc2c1 +471924,O=S(=O)(CC1CSc2c3c(ncn2)ncn31)c1cc2ccccc2cc1,383.06309,[M+H]+,60.0,val,O=S(=O)(CC1CSc2ncnc3ncn1c23)c1ccc2ccccc2c1 +471925,O=S(=O)(CC1CSc2c3c(ncn2)ncn31)c1cc2ccccc2cc1,383.06309,[M+H]+,20.0,val,O=S(=O)(CC1CSc2ncnc3ncn1c23)c1ccc2ccccc2c1 +471926,O=S(=O)(CC1CSc2c3c(ncn2)ncn31)c1cc2ccccc2cc1,383.06309,[M+H]+,45.0,val,O=S(=O)(CC1CSc2ncnc3ncn1c23)c1ccc2ccccc2c1 +471927,Cc1c2ccc3c(C(=O)C(=O)C4=C3OC[C@@H]4C)c2ccc1,279.10157,[M+H]+,30.0,val,Cc1cccc2c3c(ccc12)C1=C(C(=O)C3=O)[C@@H](C)CO1 +471928,Cc1c2ccc3c(C(=O)C(=O)C4=C3OC[C@@H]4C)c2ccc1,279.10157,[M+H]+,30.0,val,Cc1cccc2c3c(ccc12)C1=C(C(=O)C3=O)[C@@H](C)CO1 +471929,Cc1c2ccc3c(C(=O)C(=O)C4=C3OC[C@@H]4C)c2ccc1,279.10157,[M+H]+,20.0,val,Cc1cccc2c3c(ccc12)C1=C(C(=O)C3=O)[C@@H](C)CO1 +471930,Cc1c2ccc3c(C(=O)C(=O)C4=C3OC[C@@H]4C)c2ccc1,279.10157,[M+H]+,60.0,val,Cc1cccc2c3c(ccc12)C1=C(C(=O)C3=O)[C@@H](C)CO1 +471931,Cc1c2ccc3c(C(=O)C(=O)C4=C3OC[C@@H]4C)c2ccc1,279.10157,[M+H]+,30.0,val,Cc1cccc2c3c(ccc12)C1=C(C(=O)C3=O)[C@@H](C)CO1 +471932,O=C(O)c1cc2ccccc2cc1OCc1ccccc1,279.10157,[M+H]+,15.0,val,O=C(O)c1cc2ccccc2cc1OCc1ccccc1 +471933,O=C(O)c1cc2ccccc2cc1OCc1ccccc1,279.10157,[M+H]+,15.0,val,O=C(O)c1cc2ccccc2cc1OCc1ccccc1 +471934,O=C(O)c1cc2ccccc2cc1OCc1ccccc1,279.10157,[M+H]+,20.0,val,O=C(O)c1cc2ccccc2cc1OCc1ccccc1 +471935,O=C(O)c1cc2ccccc2cc1OCc1ccccc1,279.10157,[M+H]+,60.0,val,O=C(O)c1cc2ccccc2cc1OCc1ccccc1 +471936,O=C(O)c1cc2ccccc2cc1OCc1ccccc1,279.10157,[M+H]+,15.0,val,O=C(O)c1cc2ccccc2cc1OCc1ccccc1 +471937,CCCc1c(C(=O)O)cc2C(=O)c3c(C(=O)c2c1O)c(O)ccc3,325.07176,[M-H]-,20.0,val,CCCc1c(C(=O)O)cc2c(c1O)C(=O)c1c(O)cccc1C2=O +471938,CCCc1c(C(=O)O)cc2C(=O)c3c(C(=O)c2c1O)c(O)ccc3,325.07176,[M-H]-,20.0,val,CCCc1c(C(=O)O)cc2c(c1O)C(=O)c1c(O)cccc1C2=O +471939,CCCc1c(C(=O)O)cc2C(=O)c3c(C(=O)c2c1O)c(O)ccc3,325.07176,[M-H]-,60.0,val,CCCc1c(C(=O)O)cc2c(c1O)C(=O)c1c(O)cccc1C2=O +471940,CCCc1c(C(=O)O)cc2C(=O)c3c(C(=O)c2c1O)c(O)ccc3,325.07176,[M-H]-,30.0,val,CCCc1c(C(=O)O)cc2c(c1O)C(=O)c1c(O)cccc1C2=O +471941,CCCc1c(C(=O)O)cc2C(=O)c3c(C(=O)c2c1O)c(O)ccc3,325.07176,[M-H]-,20.0,val,CCCc1c(C(=O)O)cc2c(c1O)C(=O)c1c(O)cccc1C2=O +471942,CCCc1c(C(=O)O)cc2C(=O)c3c(C(=O)c2c1O)c(O)ccc3,325.07176,[M-H]-,60.0,val,CCCc1c(C(=O)O)cc2c(c1O)C(=O)c1c(O)cccc1C2=O +471943,CCCc1c(C(=O)O)cc2C(=O)c3c(C(=O)c2c1O)c(O)ccc3,325.07176,[M-H]-,30.0,val,CCCc1c(C(=O)O)cc2c(c1O)C(=O)c1c(O)cccc1C2=O +471944,CCCc1c(C(=O)O)cc2C(=O)c3c(C(=O)c2c1O)c(O)ccc3,325.07176,[M-H]-,20.0,val,CCCc1c(C(=O)O)cc2c(c1O)C(=O)c1c(O)cccc1C2=O +471945,COc1c(OC(C)=O)cc(O)c2c(=O)cc(-c3ccccc3)oc12,327.08631,[M+H]+,20.0,val,COc1c(OC(C)=O)cc(O)c2c(=O)cc(-c3ccccc3)oc12 +471946,COc1c(OC(C)=O)cc(O)c2c(=O)cc(-c3ccccc3)oc12,327.08631,[M+H]+,20.0,val,COc1c(OC(C)=O)cc(O)c2c(=O)cc(-c3ccccc3)oc12 +471947,COc1c(OC(C)=O)cc(O)c2c(=O)cc(-c3ccccc3)oc12,327.08631,[M+H]+,60.0,val,COc1c(OC(C)=O)cc(O)c2c(=O)cc(-c3ccccc3)oc12 +471948,COc1c(OC(C)=O)cc(O)c2c(=O)cc(-c3ccccc3)oc12,327.08631,[M+H]+,30.0,val,COc1c(OC(C)=O)cc(O)c2c(=O)cc(-c3ccccc3)oc12 +471949,COc1c(OC(C)=O)cc(O)c2c(=O)cc(-c3ccccc3)oc12,327.08631,[M+H]+,20.0,val,COc1c(OC(C)=O)cc(O)c2c(=O)cc(-c3ccccc3)oc12 +471950,COc1c(OC(C)=O)cc(O)c2c(=O)cc(-c3ccccc3)oc12,327.08631,[M+H]+,20.0,val,COc1c(OC(C)=O)cc(O)c2c(=O)cc(-c3ccccc3)oc12 +471951,COc1c(OC(C)=O)cc(O)c2c(=O)cc(-c3ccccc3)oc12,327.08631,[M+H]+,30.0,val,COc1c(OC(C)=O)cc(O)c2c(=O)cc(-c3ccccc3)oc12 +471952,COc1c(OC(C)=O)cc(O)c2c(=O)cc(-c3ccccc3)oc12,327.08631,[M+H]+,60.0,val,COc1c(OC(C)=O)cc(O)c2c(=O)cc(-c3ccccc3)oc12 +471953,Cc1c(C(=O)NCc2cc(F)c(-n3ccnc3)cc2)cc(F)cc1,326.11104,[M-H]-,20.0,val,Cc1ccc(F)cc1C(=O)NCc1ccc(-n2ccnc2)c(F)c1 +471954,Cc1c(C(=O)NCc2cc(F)c(-n3ccnc3)cc2)cc(F)cc1,326.11104,[M-H]-,20.0,val,Cc1ccc(F)cc1C(=O)NCc1ccc(-n2ccnc2)c(F)c1 +471955,Cc1c(C(=O)NCc2cc(F)c(-n3ccnc3)cc2)cc(F)cc1,326.11104,[M-H]-,30.0,val,Cc1ccc(F)cc1C(=O)NCc1ccc(-n2ccnc2)c(F)c1 +471956,Cc1c(C(=O)NCc2cc(F)c(-n3ccnc3)cc2)cc(F)cc1,326.11104,[M-H]-,60.0,val,Cc1ccc(F)cc1C(=O)NCc1ccc(-n2ccnc2)c(F)c1 +471957,Cc1c(C(=O)NCc2cc(F)c(-n3ccnc3)cc2)cc(F)cc1,326.11104,[M-H]-,20.0,val,Cc1ccc(F)cc1C(=O)NCc1ccc(-n2ccnc2)c(F)c1 +471958,Cc1c(C(=O)NCc2cc(F)c(-n3ccnc3)cc2)cc(F)cc1,326.11104,[M-H]-,45.0,val,Cc1ccc(F)cc1C(=O)NCc1ccc(-n2ccnc2)c(F)c1 +471959,Cc1c(C(=O)NCc2cc(F)c(-n3ccnc3)cc2)cc(F)cc1,326.11104,[M-H]-,60.0,val,Cc1ccc(F)cc1C(=O)NCc1ccc(-n2ccnc2)c(F)c1 +471960,Cc1c(C(=O)NCc2cc(F)c(-n3ccnc3)cc2)cc(F)cc1,326.11104,[M-H]-,20.0,val,Cc1ccc(F)cc1C(=O)NCc1ccc(-n2ccnc2)c(F)c1 +471961,Cc1c(C(=O)NCc2cc(F)c(-n3ccnc3)cc2)cc(F)cc1,362.08772,[M+Cl]-,20.0,val,Cc1ccc(F)cc1C(=O)NCc1ccc(-n2ccnc2)c(F)c1 +471962,Cc1c(C(=O)NCc2cc(F)c(-n3ccnc3)cc2)cc(F)cc1,362.08772,[M+Cl]-,20.0,val,Cc1ccc(F)cc1C(=O)NCc1ccc(-n2ccnc2)c(F)c1 +471963,Cc1c(C(=O)NCc2cc(F)c(-n3ccnc3)cc2)cc(F)cc1,362.08772,[M+Cl]-,15.0,val,Cc1ccc(F)cc1C(=O)NCc1ccc(-n2ccnc2)c(F)c1 +471964,Cc1c(C(=O)NCc2cc(F)c(-n3ccnc3)cc2)cc(F)cc1,362.08772,[M+Cl]-,20.0,val,Cc1ccc(F)cc1C(=O)NCc1ccc(-n2ccnc2)c(F)c1 +471965,Cc1c(C(=O)NCc2cc(F)c(-n3ccnc3)cc2)cc(F)cc1,362.08772,[M+Cl]-,15.0,val,Cc1ccc(F)cc1C(=O)NCc1ccc(-n2ccnc2)c(F)c1 +471966,Cc1c(C(=O)NCc2cc(F)c(-n3ccnc3)cc2)cc(F)cc1,362.08772,[M+Cl]-,20.0,val,Cc1ccc(F)cc1C(=O)NCc1ccc(-n2ccnc2)c(F)c1 +471967,Cc1c(C(=O)NCc2cc(F)c(-n3ccnc3)cc2)cc(F)cc1,372.11652,[M+FA]-,20.0,val,Cc1ccc(F)cc1C(=O)NCc1ccc(-n2ccnc2)c(F)c1 +471968,Cc1c(C(=O)NCc2cc(F)c(-n3ccnc3)cc2)cc(F)cc1,372.11652,[M+FA]-,20.0,val,Cc1ccc(F)cc1C(=O)NCc1ccc(-n2ccnc2)c(F)c1 +471969,Cc1c(C(=O)NCc2cc(F)c(-n3ccnc3)cc2)cc(F)cc1,372.11652,[M+FA]-,60.0,val,Cc1ccc(F)cc1C(=O)NCc1ccc(-n2ccnc2)c(F)c1 +471970,Cc1c(C(=O)NCc2cc(F)c(-n3ccnc3)cc2)cc(F)cc1,372.11652,[M+FA]-,15.0,val,Cc1ccc(F)cc1C(=O)NCc1ccc(-n2ccnc2)c(F)c1 +471971,Cc1c(C(=O)NCc2cc(F)c(-n3ccnc3)cc2)cc(F)cc1,372.11652,[M+FA]-,20.0,val,Cc1ccc(F)cc1C(=O)NCc1ccc(-n2ccnc2)c(F)c1 +471972,Cc1c(C(=O)NCc2cc(F)c(-n3ccnc3)cc2)cc(F)cc1,372.11652,[M+FA]-,60.0,val,Cc1ccc(F)cc1C(=O)NCc1ccc(-n2ccnc2)c(F)c1 +471973,Cc1c(C(=O)NCc2cc(F)c(-n3ccnc3)cc2)cc(F)cc1,372.11652,[M+FA]-,15.0,val,Cc1ccc(F)cc1C(=O)NCc1ccc(-n2ccnc2)c(F)c1 +471974,Cc1c(C(=O)NCc2cc(F)c(-n3ccnc3)cc2)cc(F)cc1,372.11652,[M+FA]-,20.0,val,Cc1ccc(F)cc1C(=O)NCc1ccc(-n2ccnc2)c(F)c1 +471975,O=C(NCCc1cn(-c2ccccc2)nc1)c1c(F)c(F)ccc1,328.12559,[M+H]+,30.0,val,O=C(NCCc1cnn(-c2ccccc2)c1)c1cccc(F)c1F +471976,O=C(NCCc1cn(-c2ccccc2)nc1)c1c(F)c(F)ccc1,328.12559,[M+H]+,30.0,val,O=C(NCCc1cnn(-c2ccccc2)c1)c1cccc(F)c1F +471977,O=C(NCCc1cn(-c2ccccc2)nc1)c1c(F)c(F)ccc1,328.12559,[M+H]+,20.0,val,O=C(NCCc1cnn(-c2ccccc2)c1)c1cccc(F)c1F +471978,O=C(NCCc1cn(-c2ccccc2)nc1)c1c(F)c(F)ccc1,328.12559,[M+H]+,60.0,val,O=C(NCCc1cnn(-c2ccccc2)c1)c1cccc(F)c1F +471979,O=C(NCCc1cn(-c2ccccc2)nc1)c1c(F)c(F)ccc1,328.12559,[M+H]+,30.0,val,O=C(NCCc1cnn(-c2ccccc2)c1)c1cccc(F)c1F +471980,O=C(NCCc1cn(-c2ccccc2)nc1)c1c(F)c(F)ccc1,328.12559,[M+H]+,20.0,val,O=C(NCCc1cnn(-c2ccccc2)c1)c1cccc(F)c1F +471981,O=C(NCCc1cn(-c2ccccc2)nc1)c1c(F)c(F)ccc1,328.12559,[M+H]+,60.0,val,O=C(NCCc1cnn(-c2ccccc2)c1)c1cccc(F)c1F +471982,O=C(NCCc1cn(-c2ccccc2)nc1)c1c(F)c(F)ccc1,328.12559,[M+H]+,30.0,val,O=C(NCCc1cnn(-c2ccccc2)c1)c1cccc(F)c1F +471983,Cc1c(C(=O)NCc2cc(F)c(-n3ccnc3)cc2)cc(F)cc1,328.12559,[M+H]+,20.0,val,Cc1ccc(F)cc1C(=O)NCc1ccc(-n2ccnc2)c(F)c1 +471984,Cc1c(C(=O)NCc2cc(F)c(-n3ccnc3)cc2)cc(F)cc1,328.12559,[M+H]+,20.0,val,Cc1ccc(F)cc1C(=O)NCc1ccc(-n2ccnc2)c(F)c1 +471985,Cc1c(C(=O)NCc2cc(F)c(-n3ccnc3)cc2)cc(F)cc1,328.12559,[M+H]+,60.0,val,Cc1ccc(F)cc1C(=O)NCc1ccc(-n2ccnc2)c(F)c1 +471986,Cc1c(C(=O)NCc2cc(F)c(-n3ccnc3)cc2)cc(F)cc1,328.12559,[M+H]+,20.0,val,Cc1ccc(F)cc1C(=O)NCc1ccc(-n2ccnc2)c(F)c1 +471987,Cc1c(C(=O)NCc2cc(F)c(-n3ccnc3)cc2)cc(F)cc1,328.12559,[M+H]+,60.0,val,Cc1ccc(F)cc1C(=O)NCc1ccc(-n2ccnc2)c(F)c1 +471988,Cc1c(C(=O)NCc2cc(F)c(-n3ccnc3)cc2)cc(F)cc1,328.12559,[M+H]+,20.0,val,Cc1ccc(F)cc1C(=O)NCc1ccc(-n2ccnc2)c(F)c1 +471989,CCOC(=O)c1cnc2nc(C)ccc2c1Nc1ccc(F)c(F)c1,342.10596,[M-H]-,20.0,val,CCOC(=O)c1cnc2nc(C)ccc2c1Nc1ccc(F)c(F)c1 +471990,CCOC(=O)c1cnc2nc(C)ccc2c1Nc1ccc(F)c(F)c1,342.10596,[M-H]-,20.0,val,CCOC(=O)c1cnc2nc(C)ccc2c1Nc1ccc(F)c(F)c1 +471991,CCOC(=O)c1cnc2nc(C)ccc2c1Nc1ccc(F)c(F)c1,342.10596,[M-H]-,45.0,val,CCOC(=O)c1cnc2nc(C)ccc2c1Nc1ccc(F)c(F)c1 +471992,CCOC(=O)c1cnc2nc(C)ccc2c1Nc1ccc(F)c(F)c1,342.10596,[M-H]-,60.0,val,CCOC(=O)c1cnc2nc(C)ccc2c1Nc1ccc(F)c(F)c1 +471993,CCOC(=O)c1cnc2nc(C)ccc2c1Nc1ccc(F)c(F)c1,342.10596,[M-H]-,20.0,val,CCOC(=O)c1cnc2nc(C)ccc2c1Nc1ccc(F)c(F)c1 +471994,CCOC(=O)c1cnc2nc(C)ccc2c1Nc1ccc(F)c(F)c1,342.10596,[M-H]-,45.0,val,CCOC(=O)c1cnc2nc(C)ccc2c1Nc1ccc(F)c(F)c1 +471995,CCOC(=O)c1cnc2nc(C)ccc2c1Nc1ccc(F)c(F)c1,342.10596,[M-H]-,60.0,val,CCOC(=O)c1cnc2nc(C)ccc2c1Nc1ccc(F)c(F)c1 +471996,CCOC(=O)c1cnc2nc(C)ccc2c1Nc1ccc(F)c(F)c1,342.10596,[M-H]-,20.0,val,CCOC(=O)c1cnc2nc(C)ccc2c1Nc1ccc(F)c(F)c1 +471997,CCOC(=O)c1cnc2nc(C)ccc2c1Nc1ccc(F)c(F)c1,344.12051,[M+H]+,20.0,val,CCOC(=O)c1cnc2nc(C)ccc2c1Nc1ccc(F)c(F)c1 +471998,CCOC(=O)c1cnc2nc(C)ccc2c1Nc1ccc(F)c(F)c1,344.12051,[M+H]+,20.0,val,CCOC(=O)c1cnc2nc(C)ccc2c1Nc1ccc(F)c(F)c1 +471999,CCOC(=O)c1cnc2nc(C)ccc2c1Nc1ccc(F)c(F)c1,344.12051,[M+H]+,45.0,val,CCOC(=O)c1cnc2nc(C)ccc2c1Nc1ccc(F)c(F)c1 +472000,CCOC(=O)c1cnc2nc(C)ccc2c1Nc1ccc(F)c(F)c1,344.12051,[M+H]+,60.0,val,CCOC(=O)c1cnc2nc(C)ccc2c1Nc1ccc(F)c(F)c1 +472001,CCOC(=O)c1cnc2nc(C)ccc2c1Nc1ccc(F)c(F)c1,344.12051,[M+H]+,20.0,val,CCOC(=O)c1cnc2nc(C)ccc2c1Nc1ccc(F)c(F)c1 +472002,CCOC(=O)c1cnc2nc(C)ccc2c1Nc1ccc(F)c(F)c1,344.12051,[M+H]+,60.0,val,CCOC(=O)c1cnc2nc(C)ccc2c1Nc1ccc(F)c(F)c1 +472003,CCOC(=O)c1cnc2nc(C)ccc2c1Nc1ccc(F)c(F)c1,344.12051,[M+H]+,45.0,val,CCOC(=O)c1cnc2nc(C)ccc2c1Nc1ccc(F)c(F)c1 +472004,CCOC(=O)c1cnc2nc(C)ccc2c1Nc1ccc(F)c(F)c1,344.12051,[M+H]+,20.0,val,CCOC(=O)c1cnc2nc(C)ccc2c1Nc1ccc(F)c(F)c1 +472005,Cc1c(NC(=O)c2cc(F)cc(F)c2)c(=O)n(-c2ccccc2)n1C,344.12051,[M+H]+,20.0,val,Cc1c(NC(=O)c2cc(F)cc(F)c2)c(=O)n(-c2ccccc2)n1C +472006,Cc1c(NC(=O)c2cc(F)cc(F)c2)c(=O)n(-c2ccccc2)n1C,344.12051,[M+H]+,20.0,val,Cc1c(NC(=O)c2cc(F)cc(F)c2)c(=O)n(-c2ccccc2)n1C +472007,Cc1c(NC(=O)c2cc(F)cc(F)c2)c(=O)n(-c2ccccc2)n1C,344.12051,[M+H]+,60.0,val,Cc1c(NC(=O)c2cc(F)cc(F)c2)c(=O)n(-c2ccccc2)n1C +472008,Cc1c(NC(=O)c2cc(F)cc(F)c2)c(=O)n(-c2ccccc2)n1C,344.12051,[M+H]+,30.0,val,Cc1c(NC(=O)c2cc(F)cc(F)c2)c(=O)n(-c2ccccc2)n1C +472009,Cc1c(NC(=O)c2cc(F)cc(F)c2)c(=O)n(-c2ccccc2)n1C,344.12051,[M+H]+,20.0,val,Cc1c(NC(=O)c2cc(F)cc(F)c2)c(=O)n(-c2ccccc2)n1C +472010,Cc1c(NC(=O)c2cc(F)cc(F)c2)c(=O)n(-c2ccccc2)n1C,344.12051,[M+H]+,60.0,val,Cc1c(NC(=O)c2cc(F)cc(F)c2)c(=O)n(-c2ccccc2)n1C +472011,Cc1c(NC(=O)c2cc(F)cc(F)c2)c(=O)n(-c2ccccc2)n1C,344.12051,[M+H]+,30.0,val,Cc1c(NC(=O)c2cc(F)cc(F)c2)c(=O)n(-c2ccccc2)n1C +472012,Cc1c(NC(=O)c2cc(F)cc(F)c2)c(=O)n(-c2ccccc2)n1C,344.12051,[M+H]+,20.0,val,Cc1c(NC(=O)c2cc(F)cc(F)c2)c(=O)n(-c2ccccc2)n1C +472013,CC1CCc2cc(F)ccc2N1C(=O)c1cccc(C(F)(F)F)c1,338.11625,[M+H]+,20.0,val,CC1CCc2cc(F)ccc2N1C(=O)c1cccc(C(F)(F)F)c1 +472014,CC1CCc2cc(F)ccc2N1C(=O)c1cccc(C(F)(F)F)c1,338.11625,[M+H]+,20.0,val,CC1CCc2cc(F)ccc2N1C(=O)c1cccc(C(F)(F)F)c1 +472015,CC1CCc2cc(F)ccc2N1C(=O)c1cccc(C(F)(F)F)c1,338.11625,[M+H]+,45.0,val,CC1CCc2cc(F)ccc2N1C(=O)c1cccc(C(F)(F)F)c1 +472016,CC1CCc2cc(F)ccc2N1C(=O)c1cccc(C(F)(F)F)c1,338.11625,[M+H]+,60.0,val,CC1CCc2cc(F)ccc2N1C(=O)c1cccc(C(F)(F)F)c1 +472017,CC1CCc2cc(F)ccc2N1C(=O)c1cccc(C(F)(F)F)c1,338.11625,[M+H]+,20.0,val,CC1CCc2cc(F)ccc2N1C(=O)c1cccc(C(F)(F)F)c1 +472018,O=C(Nc1nnc(-c2ccc(F)cc2)o1)N1CCc2ccccc2C1,337.11063,[M-H]-,20.0,val,O=C(Nc1nnc(-c2ccc(F)cc2)o1)N1CCc2ccccc2C1 +472019,O=C(Nc1nnc(-c2ccc(F)cc2)o1)N1CCc2ccccc2C1,337.11063,[M-H]-,20.0,val,O=C(Nc1nnc(-c2ccc(F)cc2)o1)N1CCc2ccccc2C1 +472020,O=C(Nc1nnc(-c2ccc(F)cc2)o1)N1CCc2ccccc2C1,337.11063,[M-H]-,60.0,val,O=C(Nc1nnc(-c2ccc(F)cc2)o1)N1CCc2ccccc2C1 +472021,O=C(Nc1nnc(-c2ccc(F)cc2)o1)N1CCc2ccccc2C1,337.11063,[M-H]-,30.0,val,O=C(Nc1nnc(-c2ccc(F)cc2)o1)N1CCc2ccccc2C1 +472022,O=C(Nc1nnc(-c2ccc(F)cc2)o1)N1CCc2ccccc2C1,337.11063,[M-H]-,20.0,val,O=C(Nc1nnc(-c2ccc(F)cc2)o1)N1CCc2ccccc2C1 +472023,O=C(Nc1nnc(-c2ccc(F)cc2)o1)N1CCc2ccccc2C1,339.12518,[M+H]+,20.0,val,O=C(Nc1nnc(-c2ccc(F)cc2)o1)N1CCc2ccccc2C1 +472024,O=C(Nc1nnc(-c2ccc(F)cc2)o1)N1CCc2ccccc2C1,339.12518,[M+H]+,20.0,val,O=C(Nc1nnc(-c2ccc(F)cc2)o1)N1CCc2ccccc2C1 +472025,O=C(Nc1nnc(-c2ccc(F)cc2)o1)N1CCc2ccccc2C1,339.12518,[M+H]+,60.0,val,O=C(Nc1nnc(-c2ccc(F)cc2)o1)N1CCc2ccccc2C1 +472026,O=C(Nc1nnc(-c2ccc(F)cc2)o1)N1CCc2ccccc2C1,339.12518,[M+H]+,30.0,val,O=C(Nc1nnc(-c2ccc(F)cc2)o1)N1CCc2ccccc2C1 +472027,O=C(Nc1nnc(-c2ccc(F)cc2)o1)N1CCc2ccccc2C1,339.12518,[M+H]+,20.0,val,O=C(Nc1nnc(-c2ccc(F)cc2)o1)N1CCc2ccccc2C1 +472028,O=C(Nc1nnc(-c2ccc(F)cc2)o1)N1CCc2ccccc2C1,339.12518,[M+H]+,60.0,val,O=C(Nc1nnc(-c2ccc(F)cc2)o1)N1CCc2ccccc2C1 +472029,O=C(Nc1nnc(-c2ccc(F)cc2)o1)N1CCc2ccccc2C1,339.12518,[M+H]+,30.0,val,O=C(Nc1nnc(-c2ccc(F)cc2)o1)N1CCc2ccccc2C1 +472030,O=C(Nc1nnc(-c2ccc(F)cc2)o1)N1CCc2ccccc2C1,339.12518,[M+H]+,20.0,val,O=C(Nc1nnc(-c2ccc(F)cc2)o1)N1CCc2ccccc2C1 +472031,Cc1ccc(N2C(=O)C3N=NN(c4ccc(F)cc4)C3C2=O)cc1C,337.11063,[M-H]-,45.0,val,Cc1ccc(N2C(=O)C3N=NN(c4ccc(F)cc4)C3C2=O)cc1C +472032,Cc1ccc(N2C(=O)C3N=NN(c4ccc(F)cc4)C3C2=O)cc1C,337.11063,[M-H]-,45.0,val,Cc1ccc(N2C(=O)C3N=NN(c4ccc(F)cc4)C3C2=O)cc1C +472033,Cc1ccc(N2C(=O)C3N=NN(c4ccc(F)cc4)C3C2=O)cc1C,337.11063,[M-H]-,45.0,val,Cc1ccc(N2C(=O)C3N=NN(c4ccc(F)cc4)C3C2=O)cc1C +472034,Cc1ccc(N2C(=O)C3N=NN(c4ccc(F)cc4)C3C2=O)cc1C,337.11063,[M-H]-,20.0,val,Cc1ccc(N2C(=O)C3N=NN(c4ccc(F)cc4)C3C2=O)cc1C +472035,Cc1ccc(N2C(=O)C3N=NN(c4ccc(F)cc4)C3C2=O)cc1C,337.11063,[M-H]-,60.0,val,Cc1ccc(N2C(=O)C3N=NN(c4ccc(F)cc4)C3C2=O)cc1C +472036,Cc1ccc(N2C(=O)C3N=NN(c4ccc(F)cc4)C3C2=O)cc1C,321.11462,[M+H-H2O]+,20.0,val,Cc1ccc(N2C(=O)C3N=NN(c4ccc(F)cc4)C3C2=O)cc1C +472037,Cc1ccc(N2C(=O)C3N=NN(c4ccc(F)cc4)C3C2=O)cc1C,321.11462,[M+H-H2O]+,20.0,val,Cc1ccc(N2C(=O)C3N=NN(c4ccc(F)cc4)C3C2=O)cc1C +472038,Cc1ccc(N2C(=O)C3N=NN(c4ccc(F)cc4)C3C2=O)cc1C,321.11462,[M+H-H2O]+,60.0,val,Cc1ccc(N2C(=O)C3N=NN(c4ccc(F)cc4)C3C2=O)cc1C +472039,Cc1ccc(N2C(=O)C3N=NN(c4ccc(F)cc4)C3C2=O)cc1C,321.11462,[M+H-H2O]+,30.0,val,Cc1ccc(N2C(=O)C3N=NN(c4ccc(F)cc4)C3C2=O)cc1C +472040,Cc1ccc(N2C(=O)C3N=NN(c4ccc(F)cc4)C3C2=O)cc1C,321.11462,[M+H-H2O]+,20.0,val,Cc1ccc(N2C(=O)C3N=NN(c4ccc(F)cc4)C3C2=O)cc1C +472041,Cc1ccc(N2C(=O)C3N=NN(c4ccc(F)cc4)C3C2=O)cc1C,321.11462,[M+H-H2O]+,20.0,val,Cc1ccc(N2C(=O)C3N=NN(c4ccc(F)cc4)C3C2=O)cc1C +472042,Cc1ccc(N2C(=O)C3N=NN(c4ccc(F)cc4)C3C2=O)cc1C,321.11462,[M+H-H2O]+,30.0,val,Cc1ccc(N2C(=O)C3N=NN(c4ccc(F)cc4)C3C2=O)cc1C +472043,Cc1ccc(N2C(=O)C3N=NN(c4ccc(F)cc4)C3C2=O)cc1C,321.11462,[M+H-H2O]+,60.0,val,Cc1ccc(N2C(=O)C3N=NN(c4ccc(F)cc4)C3C2=O)cc1C +472044,Cc1cccc(NC(=O)c2ccc(=O)n(Cc3cccc(F)c3)n2)n1,339.12518,[M+H]+,20.0,val,Cc1cccc(NC(=O)c2ccc(=O)n(Cc3cccc(F)c3)n2)n1 +472045,Cc1cccc(NC(=O)c2ccc(=O)n(Cc3cccc(F)c3)n2)n1,339.12518,[M+H]+,20.0,val,Cc1cccc(NC(=O)c2ccc(=O)n(Cc3cccc(F)c3)n2)n1 +472046,Cc1cccc(NC(=O)c2ccc(=O)n(Cc3cccc(F)c3)n2)n1,339.12518,[M+H]+,45.0,val,Cc1cccc(NC(=O)c2ccc(=O)n(Cc3cccc(F)c3)n2)n1 +472047,Cc1cccc(NC(=O)c2ccc(=O)n(Cc3cccc(F)c3)n2)n1,339.12518,[M+H]+,60.0,val,Cc1cccc(NC(=O)c2ccc(=O)n(Cc3cccc(F)c3)n2)n1 +472048,Cc1cccc(NC(=O)c2ccc(=O)n(Cc3cccc(F)c3)n2)n1,339.12518,[M+H]+,20.0,val,Cc1cccc(NC(=O)c2ccc(=O)n(Cc3cccc(F)c3)n2)n1 +472049,CSc1nc(Nc2ccccc2)c2cnn(-c3ccccc3)c2n1,332.09754,[M-H]-,20.0,val,CSc1nc(Nc2ccccc2)c2cnn(-c3ccccc3)c2n1 +472050,CSc1nc(Nc2ccccc2)c2cnn(-c3ccccc3)c2n1,332.09754,[M-H]-,20.0,val,CSc1nc(Nc2ccccc2)c2cnn(-c3ccccc3)c2n1 +472051,CSc1nc(Nc2ccccc2)c2cnn(-c3ccccc3)c2n1,332.09754,[M-H]-,60.0,val,CSc1nc(Nc2ccccc2)c2cnn(-c3ccccc3)c2n1 +472052,CSc1nc(Nc2ccccc2)c2cnn(-c3ccccc3)c2n1,332.09754,[M-H]-,20.0,val,CSc1nc(Nc2ccccc2)c2cnn(-c3ccccc3)c2n1 +472053,CSc1nc(Nc2ccccc2)c2cnn(-c3ccccc3)c2n1,332.09754,[M-H]-,45.0,val,CSc1nc(Nc2ccccc2)c2cnn(-c3ccccc3)c2n1 +472054,CSc1nc(Nc2ccccc2)c2cnn(-c3ccccc3)c2n1,332.09754,[M-H]-,60.0,val,CSc1nc(Nc2ccccc2)c2cnn(-c3ccccc3)c2n1 +472055,CSc1nc(Nc2ccccc2)c2cnn(-c3ccccc3)c2n1,332.09754,[M-H]-,20.0,val,CSc1nc(Nc2ccccc2)c2cnn(-c3ccccc3)c2n1 +472056,CSc1nc(Nc2ccccc2)c2cnn(-c3ccccc3)c2n1,332.09754,[M-H]-,45.0,val,CSc1nc(Nc2ccccc2)c2cnn(-c3ccccc3)c2n1 +472057,CSc1nc(Nc2ccccc2)c2cnn(-c3ccccc3)c2n1,368.07422,[M+Cl]-,20.0,val,CSc1nc(Nc2ccccc2)c2cnn(-c3ccccc3)c2n1 +472058,CSc1nc(Nc2ccccc2)c2cnn(-c3ccccc3)c2n1,368.07422,[M+Cl]-,20.0,val,CSc1nc(Nc2ccccc2)c2cnn(-c3ccccc3)c2n1 +472059,CSc1nc(Nc2ccccc2)c2cnn(-c3ccccc3)c2n1,368.07422,[M+Cl]-,60.0,val,CSc1nc(Nc2ccccc2)c2cnn(-c3ccccc3)c2n1 +472060,CSc1nc(Nc2ccccc2)c2cnn(-c3ccccc3)c2n1,334.11209,[M+H]+,60.0,val,CSc1nc(Nc2ccccc2)c2cnn(-c3ccccc3)c2n1 +472061,CSc1nc(Nc2ccccc2)c2cnn(-c3ccccc3)c2n1,334.11209,[M+H]+,60.0,val,CSc1nc(Nc2ccccc2)c2cnn(-c3ccccc3)c2n1 +472062,CSc1nc(Nc2ccccc2)c2cnn(-c3ccccc3)c2n1,334.11209,[M+H]+,20.0,val,CSc1nc(Nc2ccccc2)c2cnn(-c3ccccc3)c2n1 +472063,CSc1nc(Nc2ccccc2)c2cnn(-c3ccccc3)c2n1,334.11209,[M+H]+,60.0,val,CSc1nc(Nc2ccccc2)c2cnn(-c3ccccc3)c2n1 +472064,CSc1nc(Nc2ccccc2)c2cnn(-c3ccccc3)c2n1,334.11209,[M+H]+,20.0,val,CSc1nc(Nc2ccccc2)c2cnn(-c3ccccc3)c2n1 +472065,CSc1nc(Nc2ccccc2)c2cnn(-c3ccccc3)c2n1,334.11209,[M+H]+,60.0,val,CSc1nc(Nc2ccccc2)c2cnn(-c3ccccc3)c2n1 +472066,Cn1ncc(Cl)c1-c1c(Cl)sc(C(=O)N[C@H](CN)Cc2cc(F)c(F)cc2)c1,443.03172,[M-H]-,20.0,val,Cn1ncc(Cl)c1-c1cc(C(=O)N[C@H](CN)Cc2ccc(F)c(F)c2)sc1Cl +472067,Cn1ncc(Cl)c1-c1c(Cl)sc(C(=O)N[C@H](CN)Cc2cc(F)c(F)cc2)c1,443.03172,[M-H]-,20.0,val,Cn1ncc(Cl)c1-c1cc(C(=O)N[C@H](CN)Cc2ccc(F)c(F)c2)sc1Cl +472068,Cn1ncc(Cl)c1-c1c(Cl)sc(C(=O)N[C@H](CN)Cc2cc(F)c(F)cc2)c1,443.03172,[M-H]-,60.0,val,Cn1ncc(Cl)c1-c1cc(C(=O)N[C@H](CN)Cc2ccc(F)c(F)c2)sc1Cl +472069,Cn1ncc(Cl)c1-c1c(Cl)sc(C(=O)N[C@H](CN)Cc2cc(F)c(F)cc2)c1,443.03172,[M-H]-,30.0,val,Cn1ncc(Cl)c1-c1cc(C(=O)N[C@H](CN)Cc2ccc(F)c(F)c2)sc1Cl +472070,Cn1ncc(Cl)c1-c1c(Cl)sc(C(=O)N[C@H](CN)Cc2cc(F)c(F)cc2)c1,443.03172,[M-H]-,20.0,val,Cn1ncc(Cl)c1-c1cc(C(=O)N[C@H](CN)Cc2ccc(F)c(F)c2)sc1Cl +472071,Cn1ncc(Cl)c1-c1c(Cl)sc(C(=O)N[C@H](CN)Cc2cc(F)c(F)cc2)c1,479.0084,[M+Cl]-,20.0,val,Cn1ncc(Cl)c1-c1cc(C(=O)N[C@H](CN)Cc2ccc(F)c(F)c2)sc1Cl +472072,Cn1ncc(Cl)c1-c1c(Cl)sc(C(=O)N[C@H](CN)Cc2cc(F)c(F)cc2)c1,479.0084,[M+Cl]-,20.0,val,Cn1ncc(Cl)c1-c1cc(C(=O)N[C@H](CN)Cc2ccc(F)c(F)c2)sc1Cl +472073,Cn1ncc(Cl)c1-c1c(Cl)sc(C(=O)N[C@H](CN)Cc2cc(F)c(F)cc2)c1,479.0084,[M+Cl]-,60.0,val,Cn1ncc(Cl)c1-c1cc(C(=O)N[C@H](CN)Cc2ccc(F)c(F)c2)sc1Cl +472074,Cn1ncc(Cl)c1-c1c(Cl)sc(C(=O)N[C@H](CN)Cc2cc(F)c(F)cc2)c1,479.0084,[M+Cl]-,15.0,val,Cn1ncc(Cl)c1-c1cc(C(=O)N[C@H](CN)Cc2ccc(F)c(F)c2)sc1Cl +472075,Cn1ncc(Cl)c1-c1c(Cl)sc(C(=O)N[C@H](CN)Cc2cc(F)c(F)cc2)c1,479.0084,[M+Cl]-,20.0,val,Cn1ncc(Cl)c1-c1cc(C(=O)N[C@H](CN)Cc2ccc(F)c(F)c2)sc1Cl +472076,Cn1ncc(Cl)c1-c1c(Cl)sc(C(=O)N[C@H](CN)Cc2cc(F)c(F)cc2)c1,489.0372,[M+FA]-,20.0,val,Cn1ncc(Cl)c1-c1cc(C(=O)N[C@H](CN)Cc2ccc(F)c(F)c2)sc1Cl +472077,Cn1ncc(Cl)c1-c1c(Cl)sc(C(=O)N[C@H](CN)Cc2cc(F)c(F)cc2)c1,489.0372,[M+FA]-,20.0,val,Cn1ncc(Cl)c1-c1cc(C(=O)N[C@H](CN)Cc2ccc(F)c(F)c2)sc1Cl +472078,Cn1ncc(Cl)c1-c1c(Cl)sc(C(=O)N[C@H](CN)Cc2cc(F)c(F)cc2)c1,489.0372,[M+FA]-,60.0,val,Cn1ncc(Cl)c1-c1cc(C(=O)N[C@H](CN)Cc2ccc(F)c(F)c2)sc1Cl +472079,Cn1ncc(Cl)c1-c1c(Cl)sc(C(=O)N[C@H](CN)Cc2cc(F)c(F)cc2)c1,489.0372,[M+FA]-,15.0,val,Cn1ncc(Cl)c1-c1cc(C(=O)N[C@H](CN)Cc2ccc(F)c(F)c2)sc1Cl +472080,Cn1ncc(Cl)c1-c1c(Cl)sc(C(=O)N[C@H](CN)Cc2cc(F)c(F)cc2)c1,489.0372,[M+FA]-,20.0,val,Cn1ncc(Cl)c1-c1cc(C(=O)N[C@H](CN)Cc2ccc(F)c(F)c2)sc1Cl +472081,Cn1ncc(Cl)c1-c1c(Cl)sc(C(=O)N[C@H](CN)Cc2cc(F)c(F)cc2)c1,445.04627,[M+H]+,20.0,val,Cn1ncc(Cl)c1-c1cc(C(=O)N[C@H](CN)Cc2ccc(F)c(F)c2)sc1Cl +472082,Cn1ncc(Cl)c1-c1c(Cl)sc(C(=O)N[C@H](CN)Cc2cc(F)c(F)cc2)c1,445.04627,[M+H]+,20.0,val,Cn1ncc(Cl)c1-c1cc(C(=O)N[C@H](CN)Cc2ccc(F)c(F)c2)sc1Cl +472083,Cn1ncc(Cl)c1-c1c(Cl)sc(C(=O)N[C@H](CN)Cc2cc(F)c(F)cc2)c1,445.04627,[M+H]+,60.0,val,Cn1ncc(Cl)c1-c1cc(C(=O)N[C@H](CN)Cc2ccc(F)c(F)c2)sc1Cl +472084,Cn1ncc(Cl)c1-c1c(Cl)sc(C(=O)N[C@H](CN)Cc2cc(F)c(F)cc2)c1,445.04627,[M+H]+,30.0,val,Cn1ncc(Cl)c1-c1cc(C(=O)N[C@H](CN)Cc2ccc(F)c(F)c2)sc1Cl +472085,Cn1ncc(Cl)c1-c1c(Cl)sc(C(=O)N[C@H](CN)Cc2cc(F)c(F)cc2)c1,445.04627,[M+H]+,20.0,val,Cn1ncc(Cl)c1-c1cc(C(=O)N[C@H](CN)Cc2ccc(F)c(F)c2)sc1Cl +472086,Cn1c(CNC(=O)c2ccccc2)nnc1SCc1ccc(Cl)c(Cl)c1,405.03491,[M-H]-,20.0,val,Cn1c(CNC(=O)c2ccccc2)nnc1SCc1ccc(Cl)c(Cl)c1 +472087,Cn1c(CNC(=O)c2ccccc2)nnc1SCc1ccc(Cl)c(Cl)c1,405.03491,[M-H]-,20.0,val,Cn1c(CNC(=O)c2ccccc2)nnc1SCc1ccc(Cl)c(Cl)c1 +472088,Cn1c(CNC(=O)c2ccccc2)nnc1SCc1ccc(Cl)c(Cl)c1,405.03491,[M-H]-,60.0,val,Cn1c(CNC(=O)c2ccccc2)nnc1SCc1ccc(Cl)c(Cl)c1 +472089,Cn1c(CNC(=O)c2ccccc2)nnc1SCc1ccc(Cl)c(Cl)c1,405.03491,[M-H]-,30.0,val,Cn1c(CNC(=O)c2ccccc2)nnc1SCc1ccc(Cl)c(Cl)c1 +472090,Cn1c(CNC(=O)c2ccccc2)nnc1SCc1ccc(Cl)c(Cl)c1,405.03491,[M-H]-,20.0,val,Cn1c(CNC(=O)c2ccccc2)nnc1SCc1ccc(Cl)c(Cl)c1 +472091,Cn1c(CNC(=O)c2ccccc2)nnc1SCc1ccc(Cl)c(Cl)c1,405.03491,[M-H]-,20.0,val,Cn1c(CNC(=O)c2ccccc2)nnc1SCc1ccc(Cl)c(Cl)c1 +472092,Cn1c(CNC(=O)c2ccccc2)nnc1SCc1ccc(Cl)c(Cl)c1,405.03491,[M-H]-,30.0,val,Cn1c(CNC(=O)c2ccccc2)nnc1SCc1ccc(Cl)c(Cl)c1 +472093,Cn1c(CNC(=O)c2ccccc2)nnc1SCc1ccc(Cl)c(Cl)c1,405.03491,[M-H]-,60.0,val,Cn1c(CNC(=O)c2ccccc2)nnc1SCc1ccc(Cl)c(Cl)c1 +472094,Cn1c(CNC(=O)c2ccccc2)nnc1SCc1ccc(Cl)c(Cl)c1,451.04039,[M+FA]-,20.0,val,Cn1c(CNC(=O)c2ccccc2)nnc1SCc1ccc(Cl)c(Cl)c1 +472095,Cn1c(CNC(=O)c2ccccc2)nnc1SCc1ccc(Cl)c(Cl)c1,451.04039,[M+FA]-,20.0,val,Cn1c(CNC(=O)c2ccccc2)nnc1SCc1ccc(Cl)c(Cl)c1 +472096,Cn1c(CNC(=O)c2ccccc2)nnc1SCc1ccc(Cl)c(Cl)c1,451.04039,[M+FA]-,60.0,val,Cn1c(CNC(=O)c2ccccc2)nnc1SCc1ccc(Cl)c(Cl)c1 +472097,Cn1c(CNC(=O)c2ccccc2)nnc1SCc1ccc(Cl)c(Cl)c1,451.04039,[M+FA]-,15.0,val,Cn1c(CNC(=O)c2ccccc2)nnc1SCc1ccc(Cl)c(Cl)c1 +472098,Cn1c(CNC(=O)c2ccccc2)nnc1SCc1ccc(Cl)c(Cl)c1,451.04039,[M+FA]-,20.0,val,Cn1c(CNC(=O)c2ccccc2)nnc1SCc1ccc(Cl)c(Cl)c1 +472099,Cn1c(CNC(=O)c2ccccc2)nnc1SCc1ccc(Cl)c(Cl)c1,407.04946,[M+H]+,20.0,val,Cn1c(CNC(=O)c2ccccc2)nnc1SCc1ccc(Cl)c(Cl)c1 +472100,Cn1c(CNC(=O)c2ccccc2)nnc1SCc1ccc(Cl)c(Cl)c1,407.04946,[M+H]+,20.0,val,Cn1c(CNC(=O)c2ccccc2)nnc1SCc1ccc(Cl)c(Cl)c1 +472101,Cn1c(CNC(=O)c2ccccc2)nnc1SCc1ccc(Cl)c(Cl)c1,407.04946,[M+H]+,60.0,val,Cn1c(CNC(=O)c2ccccc2)nnc1SCc1ccc(Cl)c(Cl)c1 +472102,Cn1c(CNC(=O)c2ccccc2)nnc1SCc1ccc(Cl)c(Cl)c1,407.04946,[M+H]+,30.0,val,Cn1c(CNC(=O)c2ccccc2)nnc1SCc1ccc(Cl)c(Cl)c1 +472103,Cn1c(CNC(=O)c2ccccc2)nnc1SCc1ccc(Cl)c(Cl)c1,407.04946,[M+H]+,20.0,val,Cn1c(CNC(=O)c2ccccc2)nnc1SCc1ccc(Cl)c(Cl)c1 +472104,Cn1c(CNC(=O)c2ccccc2)nnc1SCc1ccc(Cl)c(Cl)c1,407.04946,[M+H]+,60.0,val,Cn1c(CNC(=O)c2ccccc2)nnc1SCc1ccc(Cl)c(Cl)c1 +472105,Cn1c(CNC(=O)c2ccccc2)nnc1SCc1ccc(Cl)c(Cl)c1,407.04946,[M+H]+,30.0,val,Cn1c(CNC(=O)c2ccccc2)nnc1SCc1ccc(Cl)c(Cl)c1 +472106,Cn1c(CNC(=O)c2ccccc2)nnc1SCc1ccc(Cl)c(Cl)c1,407.04946,[M+H]+,20.0,val,Cn1c(CNC(=O)c2ccccc2)nnc1SCc1ccc(Cl)c(Cl)c1 +472107,Cc1cc2c(ccc(NC(=O)C(=O)NCc3ccc(F)cc3)c2)[nH]1,326.12993,[M+H]+,20.0,val,Cc1cc2cc(NC(=O)C(=O)NCc3ccc(F)cc3)ccc2[nH]1 +472108,Cc1cc2c(ccc(NC(=O)C(=O)NCc3ccc(F)cc3)c2)[nH]1,326.12993,[M+H]+,20.0,val,Cc1cc2cc(NC(=O)C(=O)NCc3ccc(F)cc3)ccc2[nH]1 +472109,Cc1cc2c(ccc(NC(=O)C(=O)NCc3ccc(F)cc3)c2)[nH]1,326.12993,[M+H]+,30.0,val,Cc1cc2cc(NC(=O)C(=O)NCc3ccc(F)cc3)ccc2[nH]1 +472110,Cc1cc2c(ccc(NC(=O)C(=O)NCc3ccc(F)cc3)c2)[nH]1,326.12993,[M+H]+,60.0,val,Cc1cc2cc(NC(=O)C(=O)NCc3ccc(F)cc3)ccc2[nH]1 +472111,Cc1cc2c(ccc(NC(=O)C(=O)NCc3ccc(F)cc3)c2)[nH]1,326.12993,[M+H]+,20.0,val,Cc1cc2cc(NC(=O)C(=O)NCc3ccc(F)cc3)ccc2[nH]1 +472112,Cc1cc2c(ccc(NC(=O)C(=O)NCc3ccc(F)cc3)c2)[nH]1,326.12993,[M+H]+,45.0,val,Cc1cc2cc(NC(=O)C(=O)NCc3ccc(F)cc3)ccc2[nH]1 +472113,Cc1cc2c(ccc(NC(=O)C(=O)NCc3ccc(F)cc3)c2)[nH]1,326.12993,[M+H]+,60.0,val,Cc1cc2cc(NC(=O)C(=O)NCc3ccc(F)cc3)ccc2[nH]1 +472114,Cc1cc2c(ccc(NC(=O)C(=O)NCc3ccc(F)cc3)c2)[nH]1,326.12993,[M+H]+,20.0,val,Cc1cc2cc(NC(=O)C(=O)NCc3ccc(F)cc3)ccc2[nH]1 +472115,CN(CC1COc2ccccc2O1)c1c2cc(F)ccc2ncn1,326.12993,[M+H]+,20.0,val,CN(CC1COc2ccccc2O1)c1ncnc2ccc(F)cc12 +472116,CN(CC1COc2ccccc2O1)c1c2cc(F)ccc2ncn1,326.12993,[M+H]+,20.0,val,CN(CC1COc2ccccc2O1)c1ncnc2ccc(F)cc12 +472117,CN(CC1COc2ccccc2O1)c1c2cc(F)ccc2ncn1,326.12993,[M+H]+,60.0,val,CN(CC1COc2ccccc2O1)c1ncnc2ccc(F)cc12 +472118,CN(CC1COc2ccccc2O1)c1c2cc(F)ccc2ncn1,326.12993,[M+H]+,20.0,val,CN(CC1COc2ccccc2O1)c1ncnc2ccc(F)cc12 +472119,CN(CC1COc2ccccc2O1)c1c2cc(F)ccc2ncn1,326.12993,[M+H]+,45.0,val,CN(CC1COc2ccccc2O1)c1ncnc2ccc(F)cc12 +472120,CN(CC1COc2ccccc2O1)c1c2cc(F)ccc2ncn1,326.12993,[M+H]+,60.0,val,CN(CC1COc2ccccc2O1)c1ncnc2ccc(F)cc12 +472121,CN(CC1COc2ccccc2O1)c1c2cc(F)ccc2ncn1,326.12993,[M+H]+,20.0,val,CN(CC1COc2ccccc2O1)c1ncnc2ccc(F)cc12 +472122,CN(CC1COc2ccccc2O1)c1c2cc(F)ccc2ncn1,326.12993,[M+H]+,45.0,val,CN(CC1COc2ccccc2O1)c1ncnc2ccc(F)cc12 +472123,COc1c(OC)cc2c(c1)Cc1c-2[nH]nc1Nc1cc(F)ccc1,324.11538,[M-H]-,20.0,val,COc1cc2c(cc1OC)-c1[nH]nc(Nc3cccc(F)c3)c1C2 +472124,COc1c(OC)cc2c(c1)Cc1c-2[nH]nc1Nc1cc(F)ccc1,324.11538,[M-H]-,20.0,val,COc1cc2c(cc1OC)-c1[nH]nc(Nc3cccc(F)c3)c1C2 +472125,COc1c(OC)cc2c(c1)Cc1c-2[nH]nc1Nc1cc(F)ccc1,324.11538,[M-H]-,60.0,val,COc1cc2c(cc1OC)-c1[nH]nc(Nc3cccc(F)c3)c1C2 +472126,COc1c(OC)cc2c(c1)Cc1c-2[nH]nc1Nc1cc(F)ccc1,324.11538,[M-H]-,30.0,val,COc1cc2c(cc1OC)-c1[nH]nc(Nc3cccc(F)c3)c1C2 +472127,COc1c(OC)cc2c(c1)Cc1c-2[nH]nc1Nc1cc(F)ccc1,324.11538,[M-H]-,20.0,val,COc1cc2c(cc1OC)-c1[nH]nc(Nc3cccc(F)c3)c1C2 +472128,COc1c(OC)cc2c(c1)Cc1c-2[nH]nc1Nc1cc(F)ccc1,324.11538,[M-H]-,60.0,val,COc1cc2c(cc1OC)-c1[nH]nc(Nc3cccc(F)c3)c1C2 +472129,COc1c(OC)cc2c(c1)Cc1c-2[nH]nc1Nc1cc(F)ccc1,324.11538,[M-H]-,30.0,val,COc1cc2c(cc1OC)-c1[nH]nc(Nc3cccc(F)c3)c1C2 +472130,COc1c(OC)cc2c(c1)Cc1c-2[nH]nc1Nc1cc(F)ccc1,324.11538,[M-H]-,20.0,val,COc1cc2c(cc1OC)-c1[nH]nc(Nc3cccc(F)c3)c1C2 +472131,COc1c(OC)cc2c(c1)Cc1c-2[nH]nc1Nc1cc(F)ccc1,370.12086,[M+FA]-,20.0,val,COc1cc2c(cc1OC)-c1[nH]nc(Nc3cccc(F)c3)c1C2 +472132,COc1c(OC)cc2c(c1)Cc1c-2[nH]nc1Nc1cc(F)ccc1,370.12086,[M+FA]-,20.0,val,COc1cc2c(cc1OC)-c1[nH]nc(Nc3cccc(F)c3)c1C2 +472133,COc1c(OC)cc2c(c1)Cc1c-2[nH]nc1Nc1cc(F)ccc1,370.12086,[M+FA]-,60.0,val,COc1cc2c(cc1OC)-c1[nH]nc(Nc3cccc(F)c3)c1C2 +472134,COc1c(OC)cc2c(c1)Cc1c-2[nH]nc1Nc1cc(F)ccc1,370.12086,[M+FA]-,15.0,val,COc1cc2c(cc1OC)-c1[nH]nc(Nc3cccc(F)c3)c1C2 +472135,COc1c(OC)cc2c(c1)Cc1c-2[nH]nc1Nc1cc(F)ccc1,370.12086,[M+FA]-,20.0,val,COc1cc2c(cc1OC)-c1[nH]nc(Nc3cccc(F)c3)c1C2 +472136,COc1c(OC)cc2c(c1)Cc1c-2[nH]nc1Nc1cc(F)ccc1,326.12993,[M+H]+,20.0,val,COc1cc2c(cc1OC)-c1[nH]nc(Nc3cccc(F)c3)c1C2 +472137,COc1c(OC)cc2c(c1)Cc1c-2[nH]nc1Nc1cc(F)ccc1,326.12993,[M+H]+,20.0,val,COc1cc2c(cc1OC)-c1[nH]nc(Nc3cccc(F)c3)c1C2 +472138,COc1c(OC)cc2c(c1)Cc1c-2[nH]nc1Nc1cc(F)ccc1,326.12993,[M+H]+,60.0,val,COc1cc2c(cc1OC)-c1[nH]nc(Nc3cccc(F)c3)c1C2 +472139,COc1c(OC)cc2c(c1)Cc1c-2[nH]nc1Nc1cc(F)ccc1,326.12993,[M+H]+,20.0,val,COc1cc2c(cc1OC)-c1[nH]nc(Nc3cccc(F)c3)c1C2 +472140,COc1c(OC)cc2c(c1)Cc1c-2[nH]nc1Nc1cc(F)ccc1,326.12993,[M+H]+,45.0,val,COc1cc2c(cc1OC)-c1[nH]nc(Nc3cccc(F)c3)c1C2 +472141,COc1c(OC)cc2c(c1)Cc1c-2[nH]nc1Nc1cc(F)ccc1,326.12993,[M+H]+,60.0,val,COc1cc2c(cc1OC)-c1[nH]nc(Nc3cccc(F)c3)c1C2 +472142,COc1c(OC)cc2c(c1)Cc1c-2[nH]nc1Nc1cc(F)ccc1,326.12993,[M+H]+,20.0,val,COc1cc2c(cc1OC)-c1[nH]nc(Nc3cccc(F)c3)c1C2 +472143,COc1c(OC)cc2c(c1)Cc1c-2[nH]nc1Nc1cc(F)ccc1,326.12993,[M+H]+,45.0,val,COc1cc2c(cc1OC)-c1[nH]nc(Nc3cccc(F)c3)c1C2 +472144,COc1c(OC)cc2c(c1)Cc1c-2[nH]nc1Nc1cc(F)ccc1,324.11538,[M-H]-,20.0,val,COc1cc2c(cc1OC)-c1[nH]nc(Nc3cccc(F)c3)c1C2 +472145,COc1c(OC)cc2c(c1)Cc1c-2[nH]nc1Nc1cc(F)ccc1,324.11538,[M-H]-,20.0,val,COc1cc2c(cc1OC)-c1[nH]nc(Nc3cccc(F)c3)c1C2 +472146,COc1c(OC)cc2c(c1)Cc1c-2[nH]nc1Nc1cc(F)ccc1,324.11538,[M-H]-,60.0,val,COc1cc2c(cc1OC)-c1[nH]nc(Nc3cccc(F)c3)c1C2 +472147,COc1c(OC)cc2c(c1)Cc1c-2[nH]nc1Nc1cc(F)ccc1,324.11538,[M-H]-,30.0,val,COc1cc2c(cc1OC)-c1[nH]nc(Nc3cccc(F)c3)c1C2 +472148,COc1c(OC)cc2c(c1)Cc1c-2[nH]nc1Nc1cc(F)ccc1,324.11538,[M-H]-,20.0,val,COc1cc2c(cc1OC)-c1[nH]nc(Nc3cccc(F)c3)c1C2 +472149,COc1c(OC)cc2c(c1)Cc1c-2[nH]nc1Nc1cc(F)ccc1,370.12086,[M+FA]-,20.0,val,COc1cc2c(cc1OC)-c1[nH]nc(Nc3cccc(F)c3)c1C2 +472150,COc1c(OC)cc2c(c1)Cc1c-2[nH]nc1Nc1cc(F)ccc1,370.12086,[M+FA]-,20.0,val,COc1cc2c(cc1OC)-c1[nH]nc(Nc3cccc(F)c3)c1C2 +472151,COc1c(OC)cc2c(c1)Cc1c-2[nH]nc1Nc1cc(F)ccc1,370.12086,[M+FA]-,60.0,val,COc1cc2c(cc1OC)-c1[nH]nc(Nc3cccc(F)c3)c1C2 +472152,COc1c(OC)cc2c(c1)Cc1c-2[nH]nc1Nc1cc(F)ccc1,370.12086,[M+FA]-,15.0,val,COc1cc2c(cc1OC)-c1[nH]nc(Nc3cccc(F)c3)c1C2 +472153,COc1c(OC)cc2c(c1)Cc1c-2[nH]nc1Nc1cc(F)ccc1,370.12086,[M+FA]-,20.0,val,COc1cc2c(cc1OC)-c1[nH]nc(Nc3cccc(F)c3)c1C2 +472154,COc1c(OC)cc2c(c1)Cc1c-2[nH]nc1Nc1cc(F)ccc1,326.12993,[M+H]+,20.0,val,COc1cc2c(cc1OC)-c1[nH]nc(Nc3cccc(F)c3)c1C2 +472155,COc1c(OC)cc2c(c1)Cc1c-2[nH]nc1Nc1cc(F)ccc1,326.12993,[M+H]+,20.0,val,COc1cc2c(cc1OC)-c1[nH]nc(Nc3cccc(F)c3)c1C2 +472156,COc1c(OC)cc2c(c1)Cc1c-2[nH]nc1Nc1cc(F)ccc1,326.12993,[M+H]+,60.0,val,COc1cc2c(cc1OC)-c1[nH]nc(Nc3cccc(F)c3)c1C2 +472157,COc1c(OC)cc2c(c1)Cc1c-2[nH]nc1Nc1cc(F)ccc1,326.12993,[M+H]+,20.0,val,COc1cc2c(cc1OC)-c1[nH]nc(Nc3cccc(F)c3)c1C2 +472158,COc1c(OC)cc2c(c1)Cc1c-2[nH]nc1Nc1cc(F)ccc1,326.12993,[M+H]+,45.0,val,COc1cc2c(cc1OC)-c1[nH]nc(Nc3cccc(F)c3)c1C2 +472159,COc1c(OC)cc2c(c1)Cc1c-2[nH]nc1Nc1cc(F)ccc1,326.12993,[M+H]+,60.0,val,COc1cc2c(cc1OC)-c1[nH]nc(Nc3cccc(F)c3)c1C2 +472160,COc1c(OC)cc2c(c1)Cc1c-2[nH]nc1Nc1cc(F)ccc1,326.12993,[M+H]+,20.0,val,COc1cc2c(cc1OC)-c1[nH]nc(Nc3cccc(F)c3)c1C2 +472161,COc1c(OC)cc2c(c1)Cc1c-2[nH]nc1Nc1cc(F)ccc1,326.12993,[M+H]+,45.0,val,COc1cc2c(cc1OC)-c1[nH]nc(Nc3cccc(F)c3)c1C2 +472162,Cc1ccc(C)c(-c2nnc(NC(=O)Cc3ccc(F)cc3)o2)c1,324.11538,[M-H]-,20.0,val,Cc1ccc(C)c(-c2nnc(NC(=O)Cc3ccc(F)cc3)o2)c1 +472163,Cc1ccc(C)c(-c2nnc(NC(=O)Cc3ccc(F)cc3)o2)c1,324.11538,[M-H]-,20.0,val,Cc1ccc(C)c(-c2nnc(NC(=O)Cc3ccc(F)cc3)o2)c1 +472164,Cc1ccc(C)c(-c2nnc(NC(=O)Cc3ccc(F)cc3)o2)c1,324.11538,[M-H]-,60.0,val,Cc1ccc(C)c(-c2nnc(NC(=O)Cc3ccc(F)cc3)o2)c1 +472165,Cc1ccc(C)c(-c2nnc(NC(=O)Cc3ccc(F)cc3)o2)c1,324.11538,[M-H]-,30.0,val,Cc1ccc(C)c(-c2nnc(NC(=O)Cc3ccc(F)cc3)o2)c1 +472166,Cc1ccc(C)c(-c2nnc(NC(=O)Cc3ccc(F)cc3)o2)c1,324.11538,[M-H]-,20.0,val,Cc1ccc(C)c(-c2nnc(NC(=O)Cc3ccc(F)cc3)o2)c1 +472167,Cc1ccc(C)c(-c2nnc(NC(=O)Cc3ccc(F)cc3)o2)c1,324.11538,[M-H]-,30.0,val,Cc1ccc(C)c(-c2nnc(NC(=O)Cc3ccc(F)cc3)o2)c1 +472168,Cc1ccc(C)c(-c2nnc(NC(=O)Cc3ccc(F)cc3)o2)c1,324.11538,[M-H]-,20.0,val,Cc1ccc(C)c(-c2nnc(NC(=O)Cc3ccc(F)cc3)o2)c1 +472169,Cc1ccc(C)c(-c2nnc(NC(=O)Cc3ccc(F)cc3)o2)c1,324.11538,[M-H]-,60.0,val,Cc1ccc(C)c(-c2nnc(NC(=O)Cc3ccc(F)cc3)o2)c1 +472170,Cc1ccc(NC(=O)CNC(=O)c2c[nH]c3ccccc23)cc1F,324.11538,[M-H]-,20.0,val,Cc1ccc(NC(=O)CNC(=O)c2c[nH]c3ccccc23)cc1F +472171,Cc1ccc(NC(=O)CNC(=O)c2c[nH]c3ccccc23)cc1F,324.11538,[M-H]-,20.0,val,Cc1ccc(NC(=O)CNC(=O)c2c[nH]c3ccccc23)cc1F +472172,Cc1ccc(NC(=O)CNC(=O)c2c[nH]c3ccccc23)cc1F,324.11538,[M-H]-,60.0,val,Cc1ccc(NC(=O)CNC(=O)c2c[nH]c3ccccc23)cc1F +472173,Cc1ccc(NC(=O)CNC(=O)c2c[nH]c3ccccc23)cc1F,324.11538,[M-H]-,30.0,val,Cc1ccc(NC(=O)CNC(=O)c2c[nH]c3ccccc23)cc1F +472174,Cc1ccc(NC(=O)CNC(=O)c2c[nH]c3ccccc23)cc1F,324.11538,[M-H]-,20.0,val,Cc1ccc(NC(=O)CNC(=O)c2c[nH]c3ccccc23)cc1F +472175,Cc1ccc(NC(=O)CNC(=O)c2c[nH]c3ccccc23)cc1F,324.11538,[M-H]-,20.0,val,Cc1ccc(NC(=O)CNC(=O)c2c[nH]c3ccccc23)cc1F +472176,Cc1ccc(NC(=O)CNC(=O)c2c[nH]c3ccccc23)cc1F,324.11538,[M-H]-,30.0,val,Cc1ccc(NC(=O)CNC(=O)c2c[nH]c3ccccc23)cc1F +472177,Cc1ccc(NC(=O)CNC(=O)c2c[nH]c3ccccc23)cc1F,324.11538,[M-H]-,60.0,val,Cc1ccc(NC(=O)CNC(=O)c2c[nH]c3ccccc23)cc1F +472178,Cc1ccc(NC(=O)CNC(=O)c2c[nH]c3ccccc23)cc1F,360.09206,[M+Cl]-,20.0,val,Cc1ccc(NC(=O)CNC(=O)c2c[nH]c3ccccc23)cc1F +472179,Cc1ccc(NC(=O)CNC(=O)c2c[nH]c3ccccc23)cc1F,360.09206,[M+Cl]-,20.0,val,Cc1ccc(NC(=O)CNC(=O)c2c[nH]c3ccccc23)cc1F +472180,Cc1ccc(NC(=O)CNC(=O)c2c[nH]c3ccccc23)cc1F,360.09206,[M+Cl]-,60.0,val,Cc1ccc(NC(=O)CNC(=O)c2c[nH]c3ccccc23)cc1F +472181,Cc1ccc(NC(=O)CNC(=O)c2c[nH]c3ccccc23)cc1F,360.09206,[M+Cl]-,15.0,val,Cc1ccc(NC(=O)CNC(=O)c2c[nH]c3ccccc23)cc1F +472182,Cc1ccc(NC(=O)CNC(=O)c2c[nH]c3ccccc23)cc1F,360.09206,[M+Cl]-,20.0,val,Cc1ccc(NC(=O)CNC(=O)c2c[nH]c3ccccc23)cc1F +472183,Cc1ccc(CC(=O)Nc2nnc(Cc3ccc(F)cc3)o2)cc1,324.11538,[M-H]-,20.0,val,Cc1ccc(CC(=O)Nc2nnc(Cc3ccc(F)cc3)o2)cc1 +472184,Cc1ccc(CC(=O)Nc2nnc(Cc3ccc(F)cc3)o2)cc1,324.11538,[M-H]-,20.0,val,Cc1ccc(CC(=O)Nc2nnc(Cc3ccc(F)cc3)o2)cc1 +472185,Cc1ccc(CC(=O)Nc2nnc(Cc3ccc(F)cc3)o2)cc1,324.11538,[M-H]-,60.0,val,Cc1ccc(CC(=O)Nc2nnc(Cc3ccc(F)cc3)o2)cc1 +472186,Cc1ccc(CC(=O)Nc2nnc(Cc3ccc(F)cc3)o2)cc1,324.11538,[M-H]-,30.0,val,Cc1ccc(CC(=O)Nc2nnc(Cc3ccc(F)cc3)o2)cc1 +472187,Cc1ccc(CC(=O)Nc2nnc(Cc3ccc(F)cc3)o2)cc1,324.11538,[M-H]-,20.0,val,Cc1ccc(CC(=O)Nc2nnc(Cc3ccc(F)cc3)o2)cc1 +472188,COC(=O)c1cnc2nc(C)ccc2c1Nc1cc(F)ccc1C,324.11538,[M-H]-,20.0,val,COC(=O)c1cnc2nc(C)ccc2c1Nc1cc(F)ccc1C +472189,COC(=O)c1cnc2nc(C)ccc2c1Nc1cc(F)ccc1C,324.11538,[M-H]-,20.0,val,COC(=O)c1cnc2nc(C)ccc2c1Nc1cc(F)ccc1C +472190,COC(=O)c1cnc2nc(C)ccc2c1Nc1cc(F)ccc1C,324.11538,[M-H]-,45.0,val,COC(=O)c1cnc2nc(C)ccc2c1Nc1cc(F)ccc1C +472191,COC(=O)c1cnc2nc(C)ccc2c1Nc1cc(F)ccc1C,324.11538,[M-H]-,60.0,val,COC(=O)c1cnc2nc(C)ccc2c1Nc1cc(F)ccc1C +472192,COC(=O)c1cnc2nc(C)ccc2c1Nc1cc(F)ccc1C,324.11538,[M-H]-,20.0,val,COC(=O)c1cnc2nc(C)ccc2c1Nc1cc(F)ccc1C +472193,Cc1ccc(NC(=O)CNC(=O)c2c[nH]c3ccccc23)cc1F,326.12993,[M+H]+,20.0,val,Cc1ccc(NC(=O)CNC(=O)c2c[nH]c3ccccc23)cc1F +472194,Cc1ccc(NC(=O)CNC(=O)c2c[nH]c3ccccc23)cc1F,326.12993,[M+H]+,20.0,val,Cc1ccc(NC(=O)CNC(=O)c2c[nH]c3ccccc23)cc1F +472195,Cc1ccc(NC(=O)CNC(=O)c2c[nH]c3ccccc23)cc1F,326.12993,[M+H]+,60.0,val,Cc1ccc(NC(=O)CNC(=O)c2c[nH]c3ccccc23)cc1F +472196,Cc1ccc(NC(=O)CNC(=O)c2c[nH]c3ccccc23)cc1F,326.12993,[M+H]+,15.0,val,Cc1ccc(NC(=O)CNC(=O)c2c[nH]c3ccccc23)cc1F +472197,Cc1ccc(NC(=O)CNC(=O)c2c[nH]c3ccccc23)cc1F,326.12993,[M+H]+,20.0,val,Cc1ccc(NC(=O)CNC(=O)c2c[nH]c3ccccc23)cc1F +472198,CCc1cc(C2CC2)nc(NC(=O)c2cc3cc(F)ccc3o2)n1,326.12993,[M+H]+,20.0,val,CCc1cc(C2CC2)nc(NC(=O)c2cc3cc(F)ccc3o2)n1 +472199,CCc1cc(C2CC2)nc(NC(=O)c2cc3cc(F)ccc3o2)n1,326.12993,[M+H]+,20.0,val,CCc1cc(C2CC2)nc(NC(=O)c2cc3cc(F)ccc3o2)n1 +472200,CCc1cc(C2CC2)nc(NC(=O)c2cc3cc(F)ccc3o2)n1,326.12993,[M+H]+,45.0,val,CCc1cc(C2CC2)nc(NC(=O)c2cc3cc(F)ccc3o2)n1 +472201,CCc1cc(C2CC2)nc(NC(=O)c2cc3cc(F)ccc3o2)n1,326.12993,[M+H]+,60.0,val,CCc1cc(C2CC2)nc(NC(=O)c2cc3cc(F)ccc3o2)n1 +472202,CCc1cc(C2CC2)nc(NC(=O)c2cc3cc(F)ccc3o2)n1,326.12993,[M+H]+,20.0,val,CCc1cc(C2CC2)nc(NC(=O)c2cc3cc(F)ccc3o2)n1 +472203,CCc1cc(C2CC2)nc(NC(=O)c2cc3cc(F)ccc3o2)n1,326.12993,[M+H]+,45.0,val,CCc1cc(C2CC2)nc(NC(=O)c2cc3cc(F)ccc3o2)n1 +472204,CCc1cc(C2CC2)nc(NC(=O)c2cc3cc(F)ccc3o2)n1,326.12993,[M+H]+,60.0,val,CCc1cc(C2CC2)nc(NC(=O)c2cc3cc(F)ccc3o2)n1 +472205,CCc1cc(C2CC2)nc(NC(=O)c2cc3cc(F)ccc3o2)n1,326.12993,[M+H]+,20.0,val,CCc1cc(C2CC2)nc(NC(=O)c2cc3cc(F)ccc3o2)n1 +472206,Cc1ccc(CC(=O)Nc2nnc(Cc3ccc(F)cc3)o2)cc1,326.12993,[M+H]+,20.0,val,Cc1ccc(CC(=O)Nc2nnc(Cc3ccc(F)cc3)o2)cc1 +472207,Cc1ccc(CC(=O)Nc2nnc(Cc3ccc(F)cc3)o2)cc1,326.12993,[M+H]+,20.0,val,Cc1ccc(CC(=O)Nc2nnc(Cc3ccc(F)cc3)o2)cc1 +472208,Cc1ccc(CC(=O)Nc2nnc(Cc3ccc(F)cc3)o2)cc1,326.12993,[M+H]+,60.0,val,Cc1ccc(CC(=O)Nc2nnc(Cc3ccc(F)cc3)o2)cc1 +472209,Cc1ccc(CC(=O)Nc2nnc(Cc3ccc(F)cc3)o2)cc1,326.12993,[M+H]+,15.0,val,Cc1ccc(CC(=O)Nc2nnc(Cc3ccc(F)cc3)o2)cc1 +472210,Cc1ccc(CC(=O)Nc2nnc(Cc3ccc(F)cc3)o2)cc1,326.12993,[M+H]+,20.0,val,Cc1ccc(CC(=O)Nc2nnc(Cc3ccc(F)cc3)o2)cc1 +472211,Cc1ccc(C)c(-c2nnc(NC(=O)Cc3ccc(F)cc3)o2)c1,326.12993,[M+H]+,20.0,val,Cc1ccc(C)c(-c2nnc(NC(=O)Cc3ccc(F)cc3)o2)c1 +472212,Cc1ccc(C)c(-c2nnc(NC(=O)Cc3ccc(F)cc3)o2)c1,326.12993,[M+H]+,20.0,val,Cc1ccc(C)c(-c2nnc(NC(=O)Cc3ccc(F)cc3)o2)c1 +472213,Cc1ccc(C)c(-c2nnc(NC(=O)Cc3ccc(F)cc3)o2)c1,326.12993,[M+H]+,60.0,val,Cc1ccc(C)c(-c2nnc(NC(=O)Cc3ccc(F)cc3)o2)c1 +472214,Cc1ccc(C)c(-c2nnc(NC(=O)Cc3ccc(F)cc3)o2)c1,326.12993,[M+H]+,30.0,val,Cc1ccc(C)c(-c2nnc(NC(=O)Cc3ccc(F)cc3)o2)c1 +472215,Cc1ccc(C)c(-c2nnc(NC(=O)Cc3ccc(F)cc3)o2)c1,326.12993,[M+H]+,20.0,val,Cc1ccc(C)c(-c2nnc(NC(=O)Cc3ccc(F)cc3)o2)c1 +472216,COC(=O)c1cnc2nc(C)ccc2c1Nc1cc(F)ccc1C,326.12993,[M+H]+,20.0,val,COC(=O)c1cnc2nc(C)ccc2c1Nc1cc(F)ccc1C +472217,COC(=O)c1cnc2nc(C)ccc2c1Nc1cc(F)ccc1C,326.12993,[M+H]+,20.0,val,COC(=O)c1cnc2nc(C)ccc2c1Nc1cc(F)ccc1C +472218,COC(=O)c1cnc2nc(C)ccc2c1Nc1cc(F)ccc1C,326.12993,[M+H]+,45.0,val,COC(=O)c1cnc2nc(C)ccc2c1Nc1cc(F)ccc1C +472219,COC(=O)c1cnc2nc(C)ccc2c1Nc1cc(F)ccc1C,326.12993,[M+H]+,60.0,val,COC(=O)c1cnc2nc(C)ccc2c1Nc1cc(F)ccc1C +472220,COC(=O)c1cnc2nc(C)ccc2c1Nc1cc(F)ccc1C,326.12993,[M+H]+,20.0,val,COC(=O)c1cnc2nc(C)ccc2c1Nc1cc(F)ccc1C +472221,COC(=O)c1cnc2nc(C)ccc2c1Nc1cc(F)ccc1C,326.12993,[M+H]+,45.0,val,COC(=O)c1cnc2nc(C)ccc2c1Nc1cc(F)ccc1C +472222,COC(=O)c1cnc2nc(C)ccc2c1Nc1cc(F)ccc1C,326.12993,[M+H]+,60.0,val,COC(=O)c1cnc2nc(C)ccc2c1Nc1cc(F)ccc1C +472223,COC(=O)c1cnc2nc(C)ccc2c1Nc1cc(F)ccc1C,326.12993,[M+H]+,20.0,val,COC(=O)c1cnc2nc(C)ccc2c1Nc1cc(F)ccc1C +472224,CN1C(=O)NC(c2ccc(F)cc2)C2=C1CN(Cc1ccco1)C2=O,342.12485,[M+H]+,20.0,val,CN1C(=O)NC(c2ccc(F)cc2)C2=C1CN(Cc1ccco1)C2=O +472225,CN1C(=O)NC(c2ccc(F)cc2)C2=C1CN(Cc1ccco1)C2=O,342.12485,[M+H]+,20.0,val,CN1C(=O)NC(c2ccc(F)cc2)C2=C1CN(Cc1ccco1)C2=O +472226,CN1C(=O)NC(c2ccc(F)cc2)C2=C1CN(Cc1ccco1)C2=O,342.12485,[M+H]+,60.0,val,CN1C(=O)NC(c2ccc(F)cc2)C2=C1CN(Cc1ccco1)C2=O +472227,CN1C(=O)NC(c2ccc(F)cc2)C2=C1CN(Cc1ccco1)C2=O,342.12485,[M+H]+,30.0,val,CN1C(=O)NC(c2ccc(F)cc2)C2=C1CN(Cc1ccco1)C2=O +472228,CN1C(=O)NC(c2ccc(F)cc2)C2=C1CN(Cc1ccco1)C2=O,342.12485,[M+H]+,20.0,val,CN1C(=O)NC(c2ccc(F)cc2)C2=C1CN(Cc1ccco1)C2=O +472229,Cc1nc2ccccn2c(=O)c1NC(=O)C(C)Oc1ccccc1F,342.12485,[M+H]+,20.0,val,Cc1nc2ccccn2c(=O)c1NC(=O)C(C)Oc1ccccc1F +472230,Cc1nc2ccccn2c(=O)c1NC(=O)C(C)Oc1ccccc1F,342.12485,[M+H]+,20.0,val,Cc1nc2ccccn2c(=O)c1NC(=O)C(C)Oc1ccccc1F +472231,Cc1nc2ccccn2c(=O)c1NC(=O)C(C)Oc1ccccc1F,342.12485,[M+H]+,60.0,val,Cc1nc2ccccn2c(=O)c1NC(=O)C(C)Oc1ccccc1F +472232,Cc1nc2ccccn2c(=O)c1NC(=O)C(C)Oc1ccccc1F,342.12485,[M+H]+,30.0,val,Cc1nc2ccccn2c(=O)c1NC(=O)C(C)Oc1ccccc1F +472233,Cc1nc2ccccn2c(=O)c1NC(=O)C(C)Oc1ccccc1F,342.12485,[M+H]+,20.0,val,Cc1nc2ccccn2c(=O)c1NC(=O)C(C)Oc1ccccc1F +472234,Cc1nc2ccccn2c(=O)c1NC(=O)C(C)Oc1ccccc1F,342.12485,[M+H]+,60.0,val,Cc1nc2ccccn2c(=O)c1NC(=O)C(C)Oc1ccccc1F +472235,Cc1nc2ccccn2c(=O)c1NC(=O)C(C)Oc1ccccc1F,342.12485,[M+H]+,30.0,val,Cc1nc2ccccn2c(=O)c1NC(=O)C(C)Oc1ccccc1F +472236,Cc1nc2ccccn2c(=O)c1NC(=O)C(C)Oc1ccccc1F,342.12485,[M+H]+,20.0,val,Cc1nc2ccccn2c(=O)c1NC(=O)C(C)Oc1ccccc1F +472237,CN1C(=O)NC(c2ccc(F)cc2)C2=C1CN(Cc1ccco1)C2=O,342.12485,[M+H]+,20.0,val,CN1C(=O)NC(c2ccc(F)cc2)C2=C1CN(Cc1ccco1)C2=O +472238,CN1C(=O)NC(c2ccc(F)cc2)C2=C1CN(Cc1ccco1)C2=O,342.12485,[M+H]+,20.0,val,CN1C(=O)NC(c2ccc(F)cc2)C2=C1CN(Cc1ccco1)C2=O +472239,CN1C(=O)NC(c2ccc(F)cc2)C2=C1CN(Cc1ccco1)C2=O,342.12485,[M+H]+,60.0,val,CN1C(=O)NC(c2ccc(F)cc2)C2=C1CN(Cc1ccco1)C2=O +472240,CN1C(=O)NC(c2ccc(F)cc2)C2=C1CN(Cc1ccco1)C2=O,342.12485,[M+H]+,15.0,val,CN1C(=O)NC(c2ccc(F)cc2)C2=C1CN(Cc1ccco1)C2=O +472241,CN1C(=O)NC(c2ccc(F)cc2)C2=C1CN(Cc1ccco1)C2=O,342.12485,[M+H]+,20.0,val,CN1C(=O)NC(c2ccc(F)cc2)C2=C1CN(Cc1ccco1)C2=O +472242,COc1cccc(Nc2c3cc(I)cc(C)c3ncc2C(N)=O)c1,432.02145,[M-H]-,20.0,val,COc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(I)cc23)c1 +472243,COc1cccc(Nc2c3cc(I)cc(C)c3ncc2C(N)=O)c1,432.02145,[M-H]-,20.0,val,COc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(I)cc23)c1 +472244,COc1cccc(Nc2c3cc(I)cc(C)c3ncc2C(N)=O)c1,432.02145,[M-H]-,60.0,val,COc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(I)cc23)c1 +472245,COc1cccc(Nc2c3cc(I)cc(C)c3ncc2C(N)=O)c1,432.02145,[M-H]-,30.0,val,COc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(I)cc23)c1 +472246,COc1cccc(Nc2c3cc(I)cc(C)c3ncc2C(N)=O)c1,432.02145,[M-H]-,20.0,val,COc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(I)cc23)c1 +472247,COc1cccc(Nc2c3cc(I)cc(C)c3ncc2C(N)=O)c1,434.036,[M+H]+,20.0,val,COc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(I)cc23)c1 +472248,COc1cccc(Nc2c3cc(I)cc(C)c3ncc2C(N)=O)c1,434.036,[M+H]+,20.0,val,COc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(I)cc23)c1 +472249,COc1cccc(Nc2c3cc(I)cc(C)c3ncc2C(N)=O)c1,434.036,[M+H]+,60.0,val,COc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(I)cc23)c1 +472250,COc1cccc(Nc2c3cc(I)cc(C)c3ncc2C(N)=O)c1,434.036,[M+H]+,20.0,val,COc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(I)cc23)c1 +472251,COc1cccc(Nc2c3cc(I)cc(C)c3ncc2C(N)=O)c1,434.036,[M+H]+,45.0,val,COc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(I)cc23)c1 +472252,COc1cccc(Nc2c3cc(I)cc(C)c3ncc2C(N)=O)c1,434.036,[M+H]+,60.0,val,COc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(I)cc23)c1 +472253,COc1cccc(Nc2c3cc(I)cc(C)c3ncc2C(N)=O)c1,434.036,[M+H]+,20.0,val,COc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(I)cc23)c1 +472254,COc1cccc(Nc2c3cc(I)cc(C)c3ncc2C(N)=O)c1,434.036,[M+H]+,45.0,val,COc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(I)cc23)c1 +472255,COc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(I)cc23)c1,432.02145,[M-H]-,20.0,val,COc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(I)cc23)c1 +472256,COc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(I)cc23)c1,432.02145,[M-H]-,20.0,val,COc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(I)cc23)c1 +472257,COc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(I)cc23)c1,432.02145,[M-H]-,45.0,val,COc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(I)cc23)c1 +472258,COc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(I)cc23)c1,432.02145,[M-H]-,60.0,val,COc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(I)cc23)c1 +472259,COc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(I)cc23)c1,432.02145,[M-H]-,20.0,val,COc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(I)cc23)c1 +472260,COc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(I)cc23)c1,432.02145,[M-H]-,60.0,val,COc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(I)cc23)c1 +472261,COc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(I)cc23)c1,432.02145,[M-H]-,45.0,val,COc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(I)cc23)c1 +472262,COc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(I)cc23)c1,432.02145,[M-H]-,20.0,val,COc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(I)cc23)c1 +472263,COc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(I)cc23)c1,467.99813,[M+Cl]-,20.0,val,COc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(I)cc23)c1 +472264,COc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(I)cc23)c1,467.99813,[M+Cl]-,20.0,val,COc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(I)cc23)c1 +472265,COc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(I)cc23)c1,434.036,[M+H]+,20.0,val,COc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(I)cc23)c1 +472266,COc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(I)cc23)c1,434.036,[M+H]+,20.0,val,COc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(I)cc23)c1 +472267,COc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(I)cc23)c1,434.036,[M+H]+,30.0,val,COc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(I)cc23)c1 +472268,COc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(I)cc23)c1,434.036,[M+H]+,60.0,val,COc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(I)cc23)c1 +472269,COc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(I)cc23)c1,434.036,[M+H]+,20.0,val,COc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(I)cc23)c1 +472270,COc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(I)cc23)c1,434.036,[M+H]+,45.0,val,COc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(I)cc23)c1 +472271,COc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(I)cc23)c1,434.036,[M+H]+,60.0,val,COc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(I)cc23)c1 +472272,COc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(I)cc23)c1,434.036,[M+H]+,20.0,val,COc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(I)cc23)c1 +472273,CCOc1ccccc1-c1nnc(COc2cc3c(cc2)OCO3)o1,341.1132,[M+H]+,20.0,val,CCOc1ccccc1-c1nnc(COc2ccc3c(c2)OCO3)o1 +472274,CCOc1ccccc1-c1nnc(COc2cc3c(cc2)OCO3)o1,341.1132,[M+H]+,20.0,val,CCOc1ccccc1-c1nnc(COc2ccc3c(c2)OCO3)o1 +472275,CCOc1ccccc1-c1nnc(COc2cc3c(cc2)OCO3)o1,341.1132,[M+H]+,60.0,val,CCOc1ccccc1-c1nnc(COc2ccc3c(c2)OCO3)o1 +472276,CCOc1ccccc1-c1nnc(COc2cc3c(cc2)OCO3)o1,341.1132,[M+H]+,30.0,val,CCOc1ccccc1-c1nnc(COc2ccc3c(c2)OCO3)o1 +472277,CCOc1ccccc1-c1nnc(COc2cc3c(cc2)OCO3)o1,341.1132,[M+H]+,20.0,val,CCOc1ccccc1-c1nnc(COc2ccc3c(c2)OCO3)o1 +472278,Cc1cc(=O)c(OCC(=O)Nc2ccc3c(C)cc(=O)[nH]c3c2)co1,339.09865,[M-H]-,20.0,val,Cc1cc(=O)c(OCC(=O)Nc2ccc3c(C)cc(=O)[nH]c3c2)co1 +472279,Cc1cc(=O)c(OCC(=O)Nc2ccc3c(C)cc(=O)[nH]c3c2)co1,339.09865,[M-H]-,20.0,val,Cc1cc(=O)c(OCC(=O)Nc2ccc3c(C)cc(=O)[nH]c3c2)co1 +472280,Cc1cc(=O)c(OCC(=O)Nc2ccc3c(C)cc(=O)[nH]c3c2)co1,339.09865,[M-H]-,60.0,val,Cc1cc(=O)c(OCC(=O)Nc2ccc3c(C)cc(=O)[nH]c3c2)co1 +472281,Cc1cc(=O)c(OCC(=O)Nc2ccc3c(C)cc(=O)[nH]c3c2)co1,339.09865,[M-H]-,30.0,val,Cc1cc(=O)c(OCC(=O)Nc2ccc3c(C)cc(=O)[nH]c3c2)co1 +472282,Cc1cc(=O)c(OCC(=O)Nc2ccc3c(C)cc(=O)[nH]c3c2)co1,339.09865,[M-H]-,20.0,val,Cc1cc(=O)c(OCC(=O)Nc2ccc3c(C)cc(=O)[nH]c3c2)co1 +472283,CCOc1ccccc1-c1nnc(COc2ccc3c(c2)OCO3)o1,341.1132,[M+H]+,20.0,val,CCOc1ccccc1-c1nnc(COc2ccc3c(c2)OCO3)o1 +472284,CCOc1ccccc1-c1nnc(COc2ccc3c(c2)OCO3)o1,341.1132,[M+H]+,20.0,val,CCOc1ccccc1-c1nnc(COc2ccc3c(c2)OCO3)o1 +472285,CCOc1ccccc1-c1nnc(COc2ccc3c(c2)OCO3)o1,341.1132,[M+H]+,60.0,val,CCOc1ccccc1-c1nnc(COc2ccc3c(c2)OCO3)o1 +472286,CCOc1ccccc1-c1nnc(COc2ccc3c(c2)OCO3)o1,341.1132,[M+H]+,30.0,val,CCOc1ccccc1-c1nnc(COc2ccc3c(c2)OCO3)o1 +472287,CCOc1ccccc1-c1nnc(COc2ccc3c(c2)OCO3)o1,341.1132,[M+H]+,20.0,val,CCOc1ccccc1-c1nnc(COc2ccc3c(c2)OCO3)o1 +472288,CCOc1ccccc1-c1nnc(COc2ccc3c(c2)OCO3)o1,341.1132,[M+H]+,60.0,val,CCOc1ccccc1-c1nnc(COc2ccc3c(c2)OCO3)o1 +472289,CCOc1ccccc1-c1nnc(COc2ccc3c(c2)OCO3)o1,341.1132,[M+H]+,30.0,val,CCOc1ccccc1-c1nnc(COc2ccc3c(c2)OCO3)o1 +472290,CCOc1ccccc1-c1nnc(COc2ccc3c(c2)OCO3)o1,341.1132,[M+H]+,20.0,val,CCOc1ccccc1-c1nnc(COc2ccc3c(c2)OCO3)o1 +472291,CC1(C)C=Cc2c(ccc(C(=O)/C=C/c3cccs3)c2O)O1,313.08929,[M+H]+,20.0,val,CC1(C)C=Cc2c(ccc(C(=O)/C=C/c3cccs3)c2O)O1 +472292,CC1(C)C=Cc2c(ccc(C(=O)/C=C/c3cccs3)c2O)O1,313.08929,[M+H]+,20.0,val,CC1(C)C=Cc2c(ccc(C(=O)/C=C/c3cccs3)c2O)O1 +472293,CC1(C)C=Cc2c(ccc(C(=O)/C=C/c3cccs3)c2O)O1,313.08929,[M+H]+,60.0,val,CC1(C)C=Cc2c(ccc(C(=O)/C=C/c3cccs3)c2O)O1 +472294,CC1(C)C=Cc2c(ccc(C(=O)/C=C/c3cccs3)c2O)O1,313.08929,[M+H]+,30.0,val,CC1(C)C=Cc2c(ccc(C(=O)/C=C/c3cccs3)c2O)O1 +472295,CC1(C)C=Cc2c(ccc(C(=O)/C=C/c3cccs3)c2O)O1,313.08929,[M+H]+,20.0,val,CC1(C)C=Cc2c(ccc(C(=O)/C=C/c3cccs3)c2O)O1 +472296,O=C(OCC(=O)N1CCN(c2ccc(F)cc2)CC1)c1cncc(Br)c1,422.05101,[M+H]+,20.0,val,O=C(OCC(=O)N1CCN(c2ccc(F)cc2)CC1)c1cncc(Br)c1 +472297,O=C(OCC(=O)N1CCN(c2ccc(F)cc2)CC1)c1cncc(Br)c1,422.05101,[M+H]+,20.0,val,O=C(OCC(=O)N1CCN(c2ccc(F)cc2)CC1)c1cncc(Br)c1 +472298,O=C(OCC(=O)N1CCN(c2ccc(F)cc2)CC1)c1cncc(Br)c1,422.05101,[M+H]+,30.0,val,O=C(OCC(=O)N1CCN(c2ccc(F)cc2)CC1)c1cncc(Br)c1 +472299,O=C(OCC(=O)N1CCN(c2ccc(F)cc2)CC1)c1cncc(Br)c1,422.05101,[M+H]+,60.0,val,O=C(OCC(=O)N1CCN(c2ccc(F)cc2)CC1)c1cncc(Br)c1 +472300,O=C(OCC(=O)N1CCN(c2ccc(F)cc2)CC1)c1cncc(Br)c1,422.05101,[M+H]+,20.0,val,O=C(OCC(=O)N1CCN(c2ccc(F)cc2)CC1)c1cncc(Br)c1 +472301,O=C(NCC1CCOCC1)c1cnc(Nc2c(Cl)cc(Cl)cc2)nc1C(F)(F)F,447.06079,[M-H]-,20.0,val,O=C(NCC1CCOCC1)c1cnc(Nc2ccc(Cl)cc2Cl)nc1C(F)(F)F +472302,O=C(NCC1CCOCC1)c1cnc(Nc2c(Cl)cc(Cl)cc2)nc1C(F)(F)F,447.06079,[M-H]-,20.0,val,O=C(NCC1CCOCC1)c1cnc(Nc2ccc(Cl)cc2Cl)nc1C(F)(F)F +472303,O=C(NCC1CCOCC1)c1cnc(Nc2c(Cl)cc(Cl)cc2)nc1C(F)(F)F,447.06079,[M-H]-,60.0,val,O=C(NCC1CCOCC1)c1cnc(Nc2ccc(Cl)cc2Cl)nc1C(F)(F)F +472304,O=C(NCC1CCOCC1)c1cnc(Nc2c(Cl)cc(Cl)cc2)nc1C(F)(F)F,447.06079,[M-H]-,20.0,val,O=C(NCC1CCOCC1)c1cnc(Nc2ccc(Cl)cc2Cl)nc1C(F)(F)F +472305,O=C(NCC1CCOCC1)c1cnc(Nc2c(Cl)cc(Cl)cc2)nc1C(F)(F)F,447.06079,[M-H]-,45.0,val,O=C(NCC1CCOCC1)c1cnc(Nc2ccc(Cl)cc2Cl)nc1C(F)(F)F +472306,O=C(NCC1CCOCC1)c1cnc(Nc2c(Cl)cc(Cl)cc2)nc1C(F)(F)F,447.06079,[M-H]-,60.0,val,O=C(NCC1CCOCC1)c1cnc(Nc2ccc(Cl)cc2Cl)nc1C(F)(F)F +472307,O=C(NCC1CCOCC1)c1cnc(Nc2c(Cl)cc(Cl)cc2)nc1C(F)(F)F,447.06079,[M-H]-,20.0,val,O=C(NCC1CCOCC1)c1cnc(Nc2ccc(Cl)cc2Cl)nc1C(F)(F)F +472308,O=C(NCC1CCOCC1)c1cnc(Nc2c(Cl)cc(Cl)cc2)nc1C(F)(F)F,447.06079,[M-H]-,45.0,val,O=C(NCC1CCOCC1)c1cnc(Nc2ccc(Cl)cc2Cl)nc1C(F)(F)F +472309,O=C(NCC1CCOCC1)c1cnc(Nc2c(Cl)cc(Cl)cc2)nc1C(F)(F)F,483.03747,[M+Cl]-,20.0,val,O=C(NCC1CCOCC1)c1cnc(Nc2ccc(Cl)cc2Cl)nc1C(F)(F)F +472310,O=C(NCC1CCOCC1)c1cnc(Nc2c(Cl)cc(Cl)cc2)nc1C(F)(F)F,483.03747,[M+Cl]-,20.0,val,O=C(NCC1CCOCC1)c1cnc(Nc2ccc(Cl)cc2Cl)nc1C(F)(F)F +472311,O=C(NCC1CCOCC1)c1cnc(Nc2c(Cl)cc(Cl)cc2)nc1C(F)(F)F,483.03747,[M+Cl]-,60.0,val,O=C(NCC1CCOCC1)c1cnc(Nc2ccc(Cl)cc2Cl)nc1C(F)(F)F +472312,O=C(NCC1CCOCC1)c1cnc(Nc2c(Cl)cc(Cl)cc2)nc1C(F)(F)F,483.03747,[M+Cl]-,15.0,val,O=C(NCC1CCOCC1)c1cnc(Nc2ccc(Cl)cc2Cl)nc1C(F)(F)F +472313,O=C(NCC1CCOCC1)c1cnc(Nc2c(Cl)cc(Cl)cc2)nc1C(F)(F)F,483.03747,[M+Cl]-,20.0,val,O=C(NCC1CCOCC1)c1cnc(Nc2ccc(Cl)cc2Cl)nc1C(F)(F)F +472314,O=C(NCC1CCOCC1)c1cnc(Nc2c(Cl)cc(Cl)cc2)nc1C(F)(F)F,449.07534,[M+H]+,30.0,val,O=C(NCC1CCOCC1)c1cnc(Nc2ccc(Cl)cc2Cl)nc1C(F)(F)F +472315,O=C(NCC1CCOCC1)c1cnc(Nc2c(Cl)cc(Cl)cc2)nc1C(F)(F)F,449.07534,[M+H]+,30.0,val,O=C(NCC1CCOCC1)c1cnc(Nc2ccc(Cl)cc2Cl)nc1C(F)(F)F +472316,O=C(NCC1CCOCC1)c1cnc(Nc2c(Cl)cc(Cl)cc2)nc1C(F)(F)F,449.07534,[M+H]+,20.0,val,O=C(NCC1CCOCC1)c1cnc(Nc2ccc(Cl)cc2Cl)nc1C(F)(F)F +472317,O=C(NCC1CCOCC1)c1cnc(Nc2c(Cl)cc(Cl)cc2)nc1C(F)(F)F,449.07534,[M+H]+,60.0,val,O=C(NCC1CCOCC1)c1cnc(Nc2ccc(Cl)cc2Cl)nc1C(F)(F)F +472318,C[C@@H]1C[C@@H]2O[C@H]2/C=C\C=C\C(=O)Cc2c(C(=O)O1)c(O)cc(O)c2Cl,363.06409,[M-H]-,20.0,val,C[C@@H]1C[C@@H]2O[C@H]2/C=C\C=C\C(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1 +472319,C[C@@H]1C[C@@H]2O[C@H]2/C=C\C=C\C(=O)Cc2c(C(=O)O1)c(O)cc(O)c2Cl,363.06409,[M-H]-,20.0,val,C[C@@H]1C[C@@H]2O[C@H]2/C=C\C=C\C(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1 +472320,C[C@@H]1C[C@@H]2O[C@H]2/C=C\C=C\C(=O)Cc2c(C(=O)O1)c(O)cc(O)c2Cl,363.06409,[M-H]-,60.0,val,C[C@@H]1C[C@@H]2O[C@H]2/C=C\C=C\C(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1 +472321,C[C@@H]1C[C@@H]2O[C@H]2/C=C\C=C\C(=O)Cc2c(C(=O)O1)c(O)cc(O)c2Cl,363.06409,[M-H]-,20.0,val,C[C@@H]1C[C@@H]2O[C@H]2/C=C\C=C\C(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1 +472322,C[C@@H]1C[C@@H]2O[C@H]2/C=C\C=C\C(=O)Cc2c(C(=O)O1)c(O)cc(O)c2Cl,363.06409,[M-H]-,45.0,val,C[C@@H]1C[C@@H]2O[C@H]2/C=C\C=C\C(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1 +472323,C[C@@H]1C[C@@H]2O[C@H]2/C=C\C=C\C(=O)Cc2c(C(=O)O1)c(O)cc(O)c2Cl,363.06409,[M-H]-,60.0,val,C[C@@H]1C[C@@H]2O[C@H]2/C=C\C=C\C(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1 +472324,C[C@@H]1C[C@@H]2O[C@H]2/C=C\C=C\C(=O)Cc2c(C(=O)O1)c(O)cc(O)c2Cl,363.06409,[M-H]-,20.0,val,C[C@@H]1C[C@@H]2O[C@H]2/C=C\C=C\C(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1 +472325,C[C@@H]1C[C@@H]2O[C@H]2/C=C\C=C\C(=O)Cc2c(C(=O)O1)c(O)cc(O)c2Cl,363.06409,[M-H]-,45.0,val,C[C@@H]1C[C@@H]2O[C@H]2/C=C\C=C\C(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1 +472326,Cc1c(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc(NS(=O)(=O)c2nn(C)cc2)cc1,473.05706,[M-H]-,20.0,val,Cc1ccc(NS(=O)(=O)c2ccn(C)n2)cc1S(=O)(=O)Nc1cccc(C(F)(F)F)c1 +472327,Cc1c(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc(NS(=O)(=O)c2nn(C)cc2)cc1,473.05706,[M-H]-,20.0,val,Cc1ccc(NS(=O)(=O)c2ccn(C)n2)cc1S(=O)(=O)Nc1cccc(C(F)(F)F)c1 +472328,Cc1c(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc(NS(=O)(=O)c2nn(C)cc2)cc1,473.05706,[M-H]-,60.0,val,Cc1ccc(NS(=O)(=O)c2ccn(C)n2)cc1S(=O)(=O)Nc1cccc(C(F)(F)F)c1 +472329,Cc1c(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc(NS(=O)(=O)c2nn(C)cc2)cc1,473.05706,[M-H]-,20.0,val,Cc1ccc(NS(=O)(=O)c2ccn(C)n2)cc1S(=O)(=O)Nc1cccc(C(F)(F)F)c1 +472330,Cc1c(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc(NS(=O)(=O)c2nn(C)cc2)cc1,473.05706,[M-H]-,45.0,val,Cc1ccc(NS(=O)(=O)c2ccn(C)n2)cc1S(=O)(=O)Nc1cccc(C(F)(F)F)c1 +472331,Cc1c(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc(NS(=O)(=O)c2nn(C)cc2)cc1,473.05706,[M-H]-,60.0,val,Cc1ccc(NS(=O)(=O)c2ccn(C)n2)cc1S(=O)(=O)Nc1cccc(C(F)(F)F)c1 +472332,Cc1c(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc(NS(=O)(=O)c2nn(C)cc2)cc1,473.05706,[M-H]-,20.0,val,Cc1ccc(NS(=O)(=O)c2ccn(C)n2)cc1S(=O)(=O)Nc1cccc(C(F)(F)F)c1 +472333,Cc1c(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc(NS(=O)(=O)c2nn(C)cc2)cc1,473.05706,[M-H]-,45.0,val,Cc1ccc(NS(=O)(=O)c2ccn(C)n2)cc1S(=O)(=O)Nc1cccc(C(F)(F)F)c1 +472334,Cc1c(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc(NS(=O)(=O)c2nn(C)cc2)cc1,475.07161,[M+H]+,20.0,val,Cc1ccc(NS(=O)(=O)c2ccn(C)n2)cc1S(=O)(=O)Nc1cccc(C(F)(F)F)c1 +472335,Cc1c(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc(NS(=O)(=O)c2nn(C)cc2)cc1,475.07161,[M+H]+,20.0,val,Cc1ccc(NS(=O)(=O)c2ccn(C)n2)cc1S(=O)(=O)Nc1cccc(C(F)(F)F)c1 +472336,Cc1c(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc(NS(=O)(=O)c2nn(C)cc2)cc1,475.07161,[M+H]+,60.0,val,Cc1ccc(NS(=O)(=O)c2ccn(C)n2)cc1S(=O)(=O)Nc1cccc(C(F)(F)F)c1 +472337,Cc1c(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc(NS(=O)(=O)c2nn(C)cc2)cc1,475.07161,[M+H]+,30.0,val,Cc1ccc(NS(=O)(=O)c2ccn(C)n2)cc1S(=O)(=O)Nc1cccc(C(F)(F)F)c1 +472338,Cc1c(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc(NS(=O)(=O)c2nn(C)cc2)cc1,475.07161,[M+H]+,20.0,val,Cc1ccc(NS(=O)(=O)c2ccn(C)n2)cc1S(=O)(=O)Nc1cccc(C(F)(F)F)c1 +472339,O=C(c1ccc(C2CC2)[nH]c1=O)N1CCCc2c1ccc(F)c2,311.12013,[M-H]-,20.0,val,O=C(c1ccc(C2CC2)[nH]c1=O)N1CCCc2cc(F)ccc21 +472340,O=C(c1ccc(C2CC2)[nH]c1=O)N1CCCc2c1ccc(F)c2,311.12013,[M-H]-,20.0,val,O=C(c1ccc(C2CC2)[nH]c1=O)N1CCCc2cc(F)ccc21 +472341,O=C(c1ccc(C2CC2)[nH]c1=O)N1CCCc2c1ccc(F)c2,311.12013,[M-H]-,60.0,val,O=C(c1ccc(C2CC2)[nH]c1=O)N1CCCc2cc(F)ccc21 +472342,O=C(c1ccc(C2CC2)[nH]c1=O)N1CCCc2c1ccc(F)c2,311.12013,[M-H]-,20.0,val,O=C(c1ccc(C2CC2)[nH]c1=O)N1CCCc2cc(F)ccc21 +472343,O=C(c1ccc(C2CC2)[nH]c1=O)N1CCCc2c1ccc(F)c2,311.12013,[M-H]-,60.0,val,O=C(c1ccc(C2CC2)[nH]c1=O)N1CCCc2cc(F)ccc21 +472344,O=C(c1ccc(C2CC2)[nH]c1=O)N1CCCc2c1ccc(F)c2,313.13468,[M+H]+,20.0,val,O=C(c1ccc(C2CC2)[nH]c1=O)N1CCCc2cc(F)ccc21 +472345,O=C(c1ccc(C2CC2)[nH]c1=O)N1CCCc2c1ccc(F)c2,313.13468,[M+H]+,20.0,val,O=C(c1ccc(C2CC2)[nH]c1=O)N1CCCc2cc(F)ccc21 +472346,O=C(c1ccc(C2CC2)[nH]c1=O)N1CCCc2c1ccc(F)c2,313.13468,[M+H]+,60.0,val,O=C(c1ccc(C2CC2)[nH]c1=O)N1CCCc2cc(F)ccc21 +472347,O=C(c1ccc(C2CC2)[nH]c1=O)N1CCCc2c1ccc(F)c2,313.13468,[M+H]+,30.0,val,O=C(c1ccc(C2CC2)[nH]c1=O)N1CCCc2cc(F)ccc21 +472348,O=C(c1ccc(C2CC2)[nH]c1=O)N1CCCc2c1ccc(F)c2,313.13468,[M+H]+,20.0,val,O=C(c1ccc(C2CC2)[nH]c1=O)N1CCCc2cc(F)ccc21 +472349,O=C(c1ccc(C2CC2)[nH]c1=O)N1CCCc2c1ccc(F)c2,313.13468,[M+H]+,60.0,val,O=C(c1ccc(C2CC2)[nH]c1=O)N1CCCc2cc(F)ccc21 +472350,O=C(c1ccc(C2CC2)[nH]c1=O)N1CCCc2c1ccc(F)c2,313.13468,[M+H]+,30.0,val,O=C(c1ccc(C2CC2)[nH]c1=O)N1CCCc2cc(F)ccc21 +472351,O=C(c1ccc(C2CC2)[nH]c1=O)N1CCCc2c1ccc(F)c2,313.13468,[M+H]+,20.0,val,O=C(c1ccc(C2CC2)[nH]c1=O)N1CCCc2cc(F)ccc21 +472352,Cc1c(C(=O)N2Cc3ccccc3C[C@H]2C(N)=O)ccc(F)c1,313.13468,[M+H]+,20.0,val,Cc1cc(F)ccc1C(=O)N1Cc2ccccc2C[C@H]1C(N)=O +472353,Cc1c(C(=O)N2Cc3ccccc3C[C@H]2C(N)=O)ccc(F)c1,313.13468,[M+H]+,20.0,val,Cc1cc(F)ccc1C(=O)N1Cc2ccccc2C[C@H]1C(N)=O +472354,Cc1c(C(=O)N2Cc3ccccc3C[C@H]2C(N)=O)ccc(F)c1,313.13468,[M+H]+,60.0,val,Cc1cc(F)ccc1C(=O)N1Cc2ccccc2C[C@H]1C(N)=O +472355,Cc1c(C(=O)N2Cc3ccccc3C[C@H]2C(N)=O)ccc(F)c1,313.13468,[M+H]+,15.0,val,Cc1cc(F)ccc1C(=O)N1Cc2ccccc2C[C@H]1C(N)=O +472356,Cc1c(C(=O)N2Cc3ccccc3C[C@H]2C(N)=O)ccc(F)c1,313.13468,[M+H]+,20.0,val,Cc1cc(F)ccc1C(=O)N1Cc2ccccc2C[C@H]1C(N)=O +472357,CN(Cc1ccco1)C(=O)Cc1cccn1-c1ccc(F)cc1,313.13468,[M+H]+,20.0,val,CN(Cc1ccco1)C(=O)Cc1cccn1-c1ccc(F)cc1 +472358,CN(Cc1ccco1)C(=O)Cc1cccn1-c1ccc(F)cc1,313.13468,[M+H]+,20.0,val,CN(Cc1ccco1)C(=O)Cc1cccn1-c1ccc(F)cc1 +472359,CN(Cc1ccco1)C(=O)Cc1cccn1-c1ccc(F)cc1,313.13468,[M+H]+,60.0,val,CN(Cc1ccco1)C(=O)Cc1cccn1-c1ccc(F)cc1 +472360,CN(Cc1ccco1)C(=O)Cc1cccn1-c1ccc(F)cc1,313.13468,[M+H]+,30.0,val,CN(Cc1ccco1)C(=O)Cc1cccn1-c1ccc(F)cc1 +472361,CN(Cc1ccco1)C(=O)Cc1cccn1-c1ccc(F)cc1,313.13468,[M+H]+,20.0,val,CN(Cc1ccco1)C(=O)Cc1cccn1-c1ccc(F)cc1 +472362,CC(=O)Nc1cccc(NC(=O)C2(c3ccc(F)cc3)CC2)c1,311.12013,[M-H]-,20.0,val,CC(=O)Nc1cccc(NC(=O)C2(c3ccc(F)cc3)CC2)c1 +472363,CC(=O)Nc1cccc(NC(=O)C2(c3ccc(F)cc3)CC2)c1,311.12013,[M-H]-,20.0,val,CC(=O)Nc1cccc(NC(=O)C2(c3ccc(F)cc3)CC2)c1 +472364,CC(=O)Nc1cccc(NC(=O)C2(c3ccc(F)cc3)CC2)c1,311.12013,[M-H]-,45.0,val,CC(=O)Nc1cccc(NC(=O)C2(c3ccc(F)cc3)CC2)c1 +472365,CC(=O)Nc1cccc(NC(=O)C2(c3ccc(F)cc3)CC2)c1,311.12013,[M-H]-,60.0,val,CC(=O)Nc1cccc(NC(=O)C2(c3ccc(F)cc3)CC2)c1 +472366,CC(=O)Nc1cccc(NC(=O)C2(c3ccc(F)cc3)CC2)c1,311.12013,[M-H]-,20.0,val,CC(=O)Nc1cccc(NC(=O)C2(c3ccc(F)cc3)CC2)c1 +472367,CC(=O)Nc1cccc(NC(=O)C2(c3ccc(F)cc3)CC2)c1,311.12013,[M-H]-,45.0,val,CC(=O)Nc1cccc(NC(=O)C2(c3ccc(F)cc3)CC2)c1 +472368,CC(=O)Nc1cccc(NC(=O)C2(c3ccc(F)cc3)CC2)c1,311.12013,[M-H]-,20.0,val,CC(=O)Nc1cccc(NC(=O)C2(c3ccc(F)cc3)CC2)c1 +472369,CC(=O)Nc1cccc(NC(=O)C2(c3ccc(F)cc3)CC2)c1,311.12013,[M-H]-,60.0,val,CC(=O)Nc1cccc(NC(=O)C2(c3ccc(F)cc3)CC2)c1 +472370,CC(=O)Nc1cccc(NC(=O)C2(c3ccc(F)cc3)CC2)c1,357.12561,[M+FA]-,20.0,val,CC(=O)Nc1cccc(NC(=O)C2(c3ccc(F)cc3)CC2)c1 +472371,CC(=O)Nc1cccc(NC(=O)C2(c3ccc(F)cc3)CC2)c1,357.12561,[M+FA]-,20.0,val,CC(=O)Nc1cccc(NC(=O)C2(c3ccc(F)cc3)CC2)c1 +472372,CC(=O)Nc1cccc(NC(=O)C2(c3ccc(F)cc3)CC2)c1,357.12561,[M+FA]-,60.0,val,CC(=O)Nc1cccc(NC(=O)C2(c3ccc(F)cc3)CC2)c1 +472373,CC(=O)Nc1cccc(NC(=O)C2(c3ccc(F)cc3)CC2)c1,357.12561,[M+FA]-,15.0,val,CC(=O)Nc1cccc(NC(=O)C2(c3ccc(F)cc3)CC2)c1 +472374,CC(=O)Nc1cccc(NC(=O)C2(c3ccc(F)cc3)CC2)c1,357.12561,[M+FA]-,20.0,val,CC(=O)Nc1cccc(NC(=O)C2(c3ccc(F)cc3)CC2)c1 +472375,O=C(O)C(Cc1c[nH]c2ccccc12)NCc1ccccc1F,311.12013,[M-H]-,20.0,val,O=C(O)C(Cc1c[nH]c2ccccc12)NCc1ccccc1F +472376,O=C(O)C(Cc1c[nH]c2ccccc12)NCc1ccccc1F,311.12013,[M-H]-,20.0,val,O=C(O)C(Cc1c[nH]c2ccccc12)NCc1ccccc1F +472377,O=C(O)C(Cc1c[nH]c2ccccc12)NCc1ccccc1F,311.12013,[M-H]-,60.0,val,O=C(O)C(Cc1c[nH]c2ccccc12)NCc1ccccc1F +472378,O=C(O)C(Cc1c[nH]c2ccccc12)NCc1ccccc1F,311.12013,[M-H]-,30.0,val,O=C(O)C(Cc1c[nH]c2ccccc12)NCc1ccccc1F +472379,O=C(O)C(Cc1c[nH]c2ccccc12)NCc1ccccc1F,311.12013,[M-H]-,20.0,val,O=C(O)C(Cc1c[nH]c2ccccc12)NCc1ccccc1F +472380,Cc1ccc(NC(=O)c2ccc(F)cc2)cc1NC(=O)C1CC1,311.12013,[M-H]-,20.0,val,Cc1ccc(NC(=O)c2ccc(F)cc2)cc1NC(=O)C1CC1 +472381,Cc1ccc(NC(=O)c2ccc(F)cc2)cc1NC(=O)C1CC1,311.12013,[M-H]-,20.0,val,Cc1ccc(NC(=O)c2ccc(F)cc2)cc1NC(=O)C1CC1 +472382,Cc1ccc(NC(=O)c2ccc(F)cc2)cc1NC(=O)C1CC1,311.12013,[M-H]-,45.0,val,Cc1ccc(NC(=O)c2ccc(F)cc2)cc1NC(=O)C1CC1 +472383,Cc1ccc(NC(=O)c2ccc(F)cc2)cc1NC(=O)C1CC1,311.12013,[M-H]-,60.0,val,Cc1ccc(NC(=O)c2ccc(F)cc2)cc1NC(=O)C1CC1 +472384,Cc1ccc(NC(=O)c2ccc(F)cc2)cc1NC(=O)C1CC1,311.12013,[M-H]-,20.0,val,Cc1ccc(NC(=O)c2ccc(F)cc2)cc1NC(=O)C1CC1 +472385,Cc1ccc(NC(=O)c2ccc(F)cc2)cc1NC(=O)C1CC1,311.12013,[M-H]-,20.0,val,Cc1ccc(NC(=O)c2ccc(F)cc2)cc1NC(=O)C1CC1 +472386,Cc1ccc(NC(=O)c2ccc(F)cc2)cc1NC(=O)C1CC1,311.12013,[M-H]-,60.0,val,Cc1ccc(NC(=O)c2ccc(F)cc2)cc1NC(=O)C1CC1 +472387,Cc1ccc(NC(=O)c2ccc(F)cc2)cc1NC(=O)C1CC1,347.09681,[M+Cl]-,20.0,val,Cc1ccc(NC(=O)c2ccc(F)cc2)cc1NC(=O)C1CC1 +472388,Cc1ccc(NC(=O)c2ccc(F)cc2)cc1NC(=O)C1CC1,347.09681,[M+Cl]-,20.0,val,Cc1ccc(NC(=O)c2ccc(F)cc2)cc1NC(=O)C1CC1 +472389,Cc1ccc(NC(=O)c2ccc(F)cc2)cc1NC(=O)C1CC1,347.09681,[M+Cl]-,60.0,val,Cc1ccc(NC(=O)c2ccc(F)cc2)cc1NC(=O)C1CC1 +472390,Cc1ccc(NC(=O)c2ccc(F)cc2)cc1NC(=O)C1CC1,347.09681,[M+Cl]-,15.0,val,Cc1ccc(NC(=O)c2ccc(F)cc2)cc1NC(=O)C1CC1 +472391,Cc1ccc(NC(=O)c2ccc(F)cc2)cc1NC(=O)C1CC1,347.09681,[M+Cl]-,20.0,val,Cc1ccc(NC(=O)c2ccc(F)cc2)cc1NC(=O)C1CC1 +472392,O=C(NCC1CC(=O)N(c2ccccc2)C1)c1ccccc1F,311.12013,[M-H]-,20.0,val,O=C(NCC1CC(=O)N(c2ccccc2)C1)c1ccccc1F +472393,O=C(NCC1CC(=O)N(c2ccccc2)C1)c1ccccc1F,311.12013,[M-H]-,20.0,val,O=C(NCC1CC(=O)N(c2ccccc2)C1)c1ccccc1F +472394,O=C(NCC1CC(=O)N(c2ccccc2)C1)c1ccccc1F,311.12013,[M-H]-,60.0,val,O=C(NCC1CC(=O)N(c2ccccc2)C1)c1ccccc1F +472395,O=C(NCC1CC(=O)N(c2ccccc2)C1)c1ccccc1F,311.12013,[M-H]-,30.0,val,O=C(NCC1CC(=O)N(c2ccccc2)C1)c1ccccc1F +472396,O=C(NCC1CC(=O)N(c2ccccc2)C1)c1ccccc1F,311.12013,[M-H]-,20.0,val,O=C(NCC1CC(=O)N(c2ccccc2)C1)c1ccccc1F +472397,O=C(NCC1CC(=O)N(c2ccccc2)C1)c1ccccc1F,357.12561,[M+FA]-,20.0,val,O=C(NCC1CC(=O)N(c2ccccc2)C1)c1ccccc1F +472398,O=C(NCC1CC(=O)N(c2ccccc2)C1)c1ccccc1F,357.12561,[M+FA]-,20.0,val,O=C(NCC1CC(=O)N(c2ccccc2)C1)c1ccccc1F +472399,O=C(NCC1CC(=O)N(c2ccccc2)C1)c1ccccc1F,357.12561,[M+FA]-,60.0,val,O=C(NCC1CC(=O)N(c2ccccc2)C1)c1ccccc1F +472400,O=C(NCC1CC(=O)N(c2ccccc2)C1)c1ccccc1F,357.12561,[M+FA]-,15.0,val,O=C(NCC1CC(=O)N(c2ccccc2)C1)c1ccccc1F +472401,O=C(NCC1CC(=O)N(c2ccccc2)C1)c1ccccc1F,357.12561,[M+FA]-,20.0,val,O=C(NCC1CC(=O)N(c2ccccc2)C1)c1ccccc1F +472402,Cc1ccc(NC(=O)c2ccc(F)cc2)cc1NC(=O)C1CC1,313.13468,[M+H]+,20.0,val,Cc1ccc(NC(=O)c2ccc(F)cc2)cc1NC(=O)C1CC1 +472403,Cc1ccc(NC(=O)c2ccc(F)cc2)cc1NC(=O)C1CC1,313.13468,[M+H]+,20.0,val,Cc1ccc(NC(=O)c2ccc(F)cc2)cc1NC(=O)C1CC1 +472404,Cc1ccc(NC(=O)c2ccc(F)cc2)cc1NC(=O)C1CC1,313.13468,[M+H]+,60.0,val,Cc1ccc(NC(=O)c2ccc(F)cc2)cc1NC(=O)C1CC1 +472405,Cc1ccc(NC(=O)c2ccc(F)cc2)cc1NC(=O)C1CC1,313.13468,[M+H]+,30.0,val,Cc1ccc(NC(=O)c2ccc(F)cc2)cc1NC(=O)C1CC1 +472406,Cc1ccc(NC(=O)c2ccc(F)cc2)cc1NC(=O)C1CC1,313.13468,[M+H]+,20.0,val,Cc1ccc(NC(=O)c2ccc(F)cc2)cc1NC(=O)C1CC1 +472407,Cc1ccc(NC(=O)c2ccc(F)cc2)cc1NC(=O)C1CC1,313.13468,[M+H]+,30.0,val,Cc1ccc(NC(=O)c2ccc(F)cc2)cc1NC(=O)C1CC1 +472408,Cc1ccc(NC(=O)c2ccc(F)cc2)cc1NC(=O)C1CC1,313.13468,[M+H]+,60.0,val,Cc1ccc(NC(=O)c2ccc(F)cc2)cc1NC(=O)C1CC1 +472409,Cc1ccc(NC(=O)c2ccc(F)cc2)cc1NC(=O)C1CC1,313.13468,[M+H]+,20.0,val,Cc1ccc(NC(=O)c2ccc(F)cc2)cc1NC(=O)C1CC1 +472410,CC(=O)Nc1cccc(NC(=O)C2(c3ccc(F)cc3)CC2)c1,313.13468,[M+H]+,20.0,val,CC(=O)Nc1cccc(NC(=O)C2(c3ccc(F)cc3)CC2)c1 +472411,CC(=O)Nc1cccc(NC(=O)C2(c3ccc(F)cc3)CC2)c1,313.13468,[M+H]+,20.0,val,CC(=O)Nc1cccc(NC(=O)C2(c3ccc(F)cc3)CC2)c1 +472412,CC(=O)Nc1cccc(NC(=O)C2(c3ccc(F)cc3)CC2)c1,313.13468,[M+H]+,60.0,val,CC(=O)Nc1cccc(NC(=O)C2(c3ccc(F)cc3)CC2)c1 +472413,CC(=O)Nc1cccc(NC(=O)C2(c3ccc(F)cc3)CC2)c1,313.13468,[M+H]+,30.0,val,CC(=O)Nc1cccc(NC(=O)C2(c3ccc(F)cc3)CC2)c1 +472414,CC(=O)Nc1cccc(NC(=O)C2(c3ccc(F)cc3)CC2)c1,313.13468,[M+H]+,20.0,val,CC(=O)Nc1cccc(NC(=O)C2(c3ccc(F)cc3)CC2)c1 +472415,CC(=O)Nc1cccc(NC(=O)C2(c3ccc(F)cc3)CC2)c1,313.13468,[M+H]+,60.0,val,CC(=O)Nc1cccc(NC(=O)C2(c3ccc(F)cc3)CC2)c1 +472416,CC(=O)Nc1cccc(NC(=O)C2(c3ccc(F)cc3)CC2)c1,313.13468,[M+H]+,20.0,val,CC(=O)Nc1cccc(NC(=O)C2(c3ccc(F)cc3)CC2)c1 +472417,CC(=O)Nc1cccc(NC(=O)C2(c3ccc(F)cc3)CC2)c1,313.13468,[M+H]+,30.0,val,CC(=O)Nc1cccc(NC(=O)C2(c3ccc(F)cc3)CC2)c1 +472418,CC(=O)Nc1cccc(NC(=O)C2(c3ccc(F)cc3)CC2)c1,335.11662,[M+Na]+,20.0,val,CC(=O)Nc1cccc(NC(=O)C2(c3ccc(F)cc3)CC2)c1 +472419,CC(=O)Nc1cccc(NC(=O)C2(c3ccc(F)cc3)CC2)c1,335.11662,[M+Na]+,20.0,val,CC(=O)Nc1cccc(NC(=O)C2(c3ccc(F)cc3)CC2)c1 +472420,CC(=O)Nc1cccc(NC(=O)C2(c3ccc(F)cc3)CC2)c1,335.11662,[M+Na]+,45.0,val,CC(=O)Nc1cccc(NC(=O)C2(c3ccc(F)cc3)CC2)c1 +472421,CC(=O)Nc1cccc(NC(=O)C2(c3ccc(F)cc3)CC2)c1,335.11662,[M+Na]+,60.0,val,CC(=O)Nc1cccc(NC(=O)C2(c3ccc(F)cc3)CC2)c1 +472422,CC(=O)Nc1cccc(NC(=O)C2(c3ccc(F)cc3)CC2)c1,335.11662,[M+Na]+,20.0,val,CC(=O)Nc1cccc(NC(=O)C2(c3ccc(F)cc3)CC2)c1 +472423,CC(=O)Nc1cccc(NC(=O)C2(c3ccc(F)cc3)CC2)c1,335.11662,[M+Na]+,20.0,val,CC(=O)Nc1cccc(NC(=O)C2(c3ccc(F)cc3)CC2)c1 +472424,CC(=O)Nc1cccc(NC(=O)C2(c3ccc(F)cc3)CC2)c1,335.11662,[M+Na]+,45.0,val,CC(=O)Nc1cccc(NC(=O)C2(c3ccc(F)cc3)CC2)c1 +472425,CC(=O)Nc1cccc(NC(=O)C2(c3ccc(F)cc3)CC2)c1,335.11662,[M+Na]+,60.0,val,CC(=O)Nc1cccc(NC(=O)C2(c3ccc(F)cc3)CC2)c1 +472426,O=C(NCC1CC(=O)N(c2ccccc2)C1)c1ccccc1F,313.13468,[M+H]+,20.0,val,O=C(NCC1CC(=O)N(c2ccccc2)C1)c1ccccc1F +472427,O=C(NCC1CC(=O)N(c2ccccc2)C1)c1ccccc1F,313.13468,[M+H]+,20.0,val,O=C(NCC1CC(=O)N(c2ccccc2)C1)c1ccccc1F +472428,O=C(NCC1CC(=O)N(c2ccccc2)C1)c1ccccc1F,313.13468,[M+H]+,60.0,val,O=C(NCC1CC(=O)N(c2ccccc2)C1)c1ccccc1F +472429,O=C(NCC1CC(=O)N(c2ccccc2)C1)c1ccccc1F,313.13468,[M+H]+,30.0,val,O=C(NCC1CC(=O)N(c2ccccc2)C1)c1ccccc1F +472430,O=C(NCC1CC(=O)N(c2ccccc2)C1)c1ccccc1F,313.13468,[M+H]+,20.0,val,O=C(NCC1CC(=O)N(c2ccccc2)C1)c1ccccc1F +472431,O=C(NCC1CC(=O)N(c2ccccc2)C1)c1ccccc1F,313.13468,[M+H]+,60.0,val,O=C(NCC1CC(=O)N(c2ccccc2)C1)c1ccccc1F +472432,O=C(NCC1CC(=O)N(c2ccccc2)C1)c1ccccc1F,313.13468,[M+H]+,30.0,val,O=C(NCC1CC(=O)N(c2ccccc2)C1)c1ccccc1F +472433,O=C(NCC1CC(=O)N(c2ccccc2)C1)c1ccccc1F,313.13468,[M+H]+,20.0,val,O=C(NCC1CC(=O)N(c2ccccc2)C1)c1ccccc1F +472434,O=C(O)C(Cc1c[nH]c2ccccc12)NCc1ccccc1F,313.13468,[M+H]+,20.0,val,O=C(O)C(Cc1c[nH]c2ccccc12)NCc1ccccc1F +472435,O=C(O)C(Cc1c[nH]c2ccccc12)NCc1ccccc1F,313.13468,[M+H]+,20.0,val,O=C(O)C(Cc1c[nH]c2ccccc12)NCc1ccccc1F +472436,O=C(O)C(Cc1c[nH]c2ccccc12)NCc1ccccc1F,313.13468,[M+H]+,60.0,val,O=C(O)C(Cc1c[nH]c2ccccc12)NCc1ccccc1F +472437,O=C(O)C(Cc1c[nH]c2ccccc12)NCc1ccccc1F,313.13468,[M+H]+,30.0,val,O=C(O)C(Cc1c[nH]c2ccccc12)NCc1ccccc1F +472438,O=C(O)C(Cc1c[nH]c2ccccc12)NCc1ccccc1F,313.13468,[M+H]+,20.0,val,O=C(O)C(Cc1c[nH]c2ccccc12)NCc1ccccc1F +472439,O=C(O)C(Cc1c[nH]c2ccccc12)NCc1ccccc1F,313.13468,[M+H]+,60.0,val,O=C(O)C(Cc1c[nH]c2ccccc12)NCc1ccccc1F +472440,O=C(O)C(Cc1c[nH]c2ccccc12)NCc1ccccc1F,313.13468,[M+H]+,30.0,val,O=C(O)C(Cc1c[nH]c2ccccc12)NCc1ccccc1F +472441,O=C(O)C(Cc1c[nH]c2ccccc12)NCc1ccccc1F,313.13468,[M+H]+,20.0,val,O=C(O)C(Cc1c[nH]c2ccccc12)NCc1ccccc1F +472442,O=C(Nc1ccc(F)cc1)N1CCC(c2nnc(-c3ccco3)s2)CC1,371.09835,[M-H]-,20.0,val,O=C(Nc1ccc(F)cc1)N1CCC(c2nnc(-c3ccco3)s2)CC1 +472443,O=C(Nc1ccc(F)cc1)N1CCC(c2nnc(-c3ccco3)s2)CC1,371.09835,[M-H]-,20.0,val,O=C(Nc1ccc(F)cc1)N1CCC(c2nnc(-c3ccco3)s2)CC1 +472444,O=C(Nc1ccc(F)cc1)N1CCC(c2nnc(-c3ccco3)s2)CC1,371.09835,[M-H]-,60.0,val,O=C(Nc1ccc(F)cc1)N1CCC(c2nnc(-c3ccco3)s2)CC1 +472445,O=C(Nc1ccc(F)cc1)N1CCC(c2nnc(-c3ccco3)s2)CC1,371.09835,[M-H]-,30.0,val,O=C(Nc1ccc(F)cc1)N1CCC(c2nnc(-c3ccco3)s2)CC1 +472446,O=C(Nc1ccc(F)cc1)N1CCC(c2nnc(-c3ccco3)s2)CC1,371.09835,[M-H]-,20.0,val,O=C(Nc1ccc(F)cc1)N1CCC(c2nnc(-c3ccco3)s2)CC1 +472447,O=C(Nc1ccc(F)cc1)N1CCC(c2nnc(-c3ccco3)s2)CC1,371.09835,[M-H]-,60.0,val,O=C(Nc1ccc(F)cc1)N1CCC(c2nnc(-c3ccco3)s2)CC1 +472448,O=C(Nc1ccc(F)cc1)N1CCC(c2nnc(-c3ccco3)s2)CC1,371.09835,[M-H]-,30.0,val,O=C(Nc1ccc(F)cc1)N1CCC(c2nnc(-c3ccco3)s2)CC1 +472449,O=C(Nc1ccc(F)cc1)N1CCC(c2nnc(-c3ccco3)s2)CC1,371.09835,[M-H]-,20.0,val,O=C(Nc1ccc(F)cc1)N1CCC(c2nnc(-c3ccco3)s2)CC1 +472450,O=C(Nc1ccc(F)cc1)N1CCC(c2nnc(-c3ccco3)s2)CC1,417.10383,[M+FA]-,20.0,val,O=C(Nc1ccc(F)cc1)N1CCC(c2nnc(-c3ccco3)s2)CC1 +472451,O=C(Nc1ccc(F)cc1)N1CCC(c2nnc(-c3ccco3)s2)CC1,417.10383,[M+FA]-,20.0,val,O=C(Nc1ccc(F)cc1)N1CCC(c2nnc(-c3ccco3)s2)CC1 +472452,O=C(Nc1ccc(F)cc1)N1CCC(c2nnc(-c3ccco3)s2)CC1,417.10383,[M+FA]-,60.0,val,O=C(Nc1ccc(F)cc1)N1CCC(c2nnc(-c3ccco3)s2)CC1 +472453,O=C(Nc1ccc(F)cc1)N1CCC(c2nnc(-c3ccco3)s2)CC1,417.10383,[M+FA]-,15.0,val,O=C(Nc1ccc(F)cc1)N1CCC(c2nnc(-c3ccco3)s2)CC1 +472454,O=C(Nc1ccc(F)cc1)N1CCC(c2nnc(-c3ccco3)s2)CC1,417.10383,[M+FA]-,20.0,val,O=C(Nc1ccc(F)cc1)N1CCC(c2nnc(-c3ccco3)s2)CC1 +472455,O=C(Nc1ccc(F)cc1)N1CCC(c2nnc(-c3ccco3)s2)CC1,373.1129,[M+H]+,20.0,val,O=C(Nc1ccc(F)cc1)N1CCC(c2nnc(-c3ccco3)s2)CC1 +472456,O=C(Nc1ccc(F)cc1)N1CCC(c2nnc(-c3ccco3)s2)CC1,373.1129,[M+H]+,20.0,val,O=C(Nc1ccc(F)cc1)N1CCC(c2nnc(-c3ccco3)s2)CC1 +472457,O=C(Nc1ccc(F)cc1)N1CCC(c2nnc(-c3ccco3)s2)CC1,373.1129,[M+H]+,60.0,val,O=C(Nc1ccc(F)cc1)N1CCC(c2nnc(-c3ccco3)s2)CC1 +472458,O=C(Nc1ccc(F)cc1)N1CCC(c2nnc(-c3ccco3)s2)CC1,373.1129,[M+H]+,15.0,val,O=C(Nc1ccc(F)cc1)N1CCC(c2nnc(-c3ccco3)s2)CC1 +472459,O=C(Nc1ccc(F)cc1)N1CCC(c2nnc(-c3ccco3)s2)CC1,373.1129,[M+H]+,20.0,val,O=C(Nc1ccc(F)cc1)N1CCC(c2nnc(-c3ccco3)s2)CC1 +472460,O=C(NCc1cccc(F)c1)N1CCC(c2noc(-c3cccs3)n2)C1,373.1129,[M+H]+,20.0,val,O=C(NCc1cccc(F)c1)N1CCC(c2noc(-c3cccs3)n2)C1 +472461,O=C(NCc1cccc(F)c1)N1CCC(c2noc(-c3cccs3)n2)C1,373.1129,[M+H]+,20.0,val,O=C(NCc1cccc(F)c1)N1CCC(c2noc(-c3cccs3)n2)C1 +472462,O=C(NCc1cccc(F)c1)N1CCC(c2noc(-c3cccs3)n2)C1,373.1129,[M+H]+,60.0,val,O=C(NCc1cccc(F)c1)N1CCC(c2noc(-c3cccs3)n2)C1 +472463,O=C(NCc1cccc(F)c1)N1CCC(c2noc(-c3cccs3)n2)C1,373.1129,[M+H]+,30.0,val,O=C(NCc1cccc(F)c1)N1CCC(c2noc(-c3cccs3)n2)C1 +472464,O=C(NCc1cccc(F)c1)N1CCC(c2noc(-c3cccs3)n2)C1,373.1129,[M+H]+,20.0,val,O=C(NCc1cccc(F)c1)N1CCC(c2noc(-c3cccs3)n2)C1 +472465,O=C(NCc1cccc(F)c1)N1CCC(c2noc(-c3cccs3)n2)C1,373.1129,[M+H]+,30.0,val,O=C(NCc1cccc(F)c1)N1CCC(c2noc(-c3cccs3)n2)C1 +472466,O=C(NCc1cccc(F)c1)N1CCC(c2noc(-c3cccs3)n2)C1,373.1129,[M+H]+,60.0,val,O=C(NCc1cccc(F)c1)N1CCC(c2noc(-c3cccs3)n2)C1 +472467,O=C(NCc1cccc(F)c1)N1CCC(c2noc(-c3cccs3)n2)C1,373.1129,[M+H]+,20.0,val,O=C(NCc1cccc(F)c1)N1CCC(c2noc(-c3cccs3)n2)C1 +472468,CCc1ccc(C(=O)NC(=S)Nc2nc3ccc(OC)cc3s2)cc1,372.08349,[M+H]+,20.0,val,CCc1ccc(C(=O)NC(=S)Nc2nc3ccc(OC)cc3s2)cc1 +472469,CCc1ccc(C(=O)NC(=S)Nc2nc3ccc(OC)cc3s2)cc1,372.08349,[M+H]+,20.0,val,CCc1ccc(C(=O)NC(=S)Nc2nc3ccc(OC)cc3s2)cc1 +472470,CCc1ccc(C(=O)NC(=S)Nc2nc3ccc(OC)cc3s2)cc1,372.08349,[M+H]+,60.0,val,CCc1ccc(C(=O)NC(=S)Nc2nc3ccc(OC)cc3s2)cc1 +472471,CCc1ccc(C(=O)NC(=S)Nc2nc3ccc(OC)cc3s2)cc1,372.08349,[M+H]+,15.0,val,CCc1ccc(C(=O)NC(=S)Nc2nc3ccc(OC)cc3s2)cc1 +472472,CCc1ccc(C(=O)NC(=S)Nc2nc3ccc(OC)cc3s2)cc1,372.08349,[M+H]+,20.0,val,CCc1ccc(C(=O)NC(=S)Nc2nc3ccc(OC)cc3s2)cc1 +472473,COc1c([N+](=O)[O-])cc(S(=O)(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)cc1,418.07144,[M-H]-,20.0,val,COc1ccc(S(=O)(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)cc1[N+](=O)[O-] +472474,COc1c([N+](=O)[O-])cc(S(=O)(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)cc1,418.07144,[M-H]-,20.0,val,COc1ccc(S(=O)(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)cc1[N+](=O)[O-] +472475,COc1c([N+](=O)[O-])cc(S(=O)(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)cc1,418.07144,[M-H]-,60.0,val,COc1ccc(S(=O)(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)cc1[N+](=O)[O-] +472476,COc1c([N+](=O)[O-])cc(S(=O)(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)cc1,418.07144,[M-H]-,30.0,val,COc1ccc(S(=O)(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)cc1[N+](=O)[O-] +472477,COc1c([N+](=O)[O-])cc(S(=O)(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)cc1,418.07144,[M-H]-,20.0,val,COc1ccc(S(=O)(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)cc1[N+](=O)[O-] +472478,COc1c([N+](=O)[O-])cc(S(=O)(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)cc1,418.07144,[M-H]-,60.0,val,COc1ccc(S(=O)(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)cc1[N+](=O)[O-] +472479,COc1c([N+](=O)[O-])cc(S(=O)(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)cc1,418.07144,[M-H]-,30.0,val,COc1ccc(S(=O)(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)cc1[N+](=O)[O-] +472480,COc1c([N+](=O)[O-])cc(S(=O)(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)cc1,418.07144,[M-H]-,20.0,val,COc1ccc(S(=O)(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)cc1[N+](=O)[O-] +472481,COc1cccc2c(C)nc(Nc3nc(=O)cc(CSc4nnc(C)s4)[nH]3)nc12,426.08124,[M-H]-,20.0,val,COc1cccc2c(C)nc(Nc3nc(=O)cc(CSc4nnc(C)s4)[nH]3)nc12 +472482,COc1cccc2c(C)nc(Nc3nc(=O)cc(CSc4nnc(C)s4)[nH]3)nc12,426.08124,[M-H]-,20.0,val,COc1cccc2c(C)nc(Nc3nc(=O)cc(CSc4nnc(C)s4)[nH]3)nc12 +472483,COc1cccc2c(C)nc(Nc3nc(=O)cc(CSc4nnc(C)s4)[nH]3)nc12,426.08124,[M-H]-,60.0,val,COc1cccc2c(C)nc(Nc3nc(=O)cc(CSc4nnc(C)s4)[nH]3)nc12 +472484,COc1cccc2c(C)nc(Nc3nc(=O)cc(CSc4nnc(C)s4)[nH]3)nc12,426.08124,[M-H]-,30.0,val,COc1cccc2c(C)nc(Nc3nc(=O)cc(CSc4nnc(C)s4)[nH]3)nc12 +472485,COc1cccc2c(C)nc(Nc3nc(=O)cc(CSc4nnc(C)s4)[nH]3)nc12,426.08124,[M-H]-,20.0,val,COc1cccc2c(C)nc(Nc3nc(=O)cc(CSc4nnc(C)s4)[nH]3)nc12 +472486,COc1cccc2c(C)nc(Nc3nc(=O)cc(CSc4nnc(C)s4)[nH]3)nc12,428.09579,[M+H]+,20.0,val,COc1cccc2c(C)nc(Nc3nc(=O)cc(CSc4nnc(C)s4)[nH]3)nc12 +472487,COc1cccc2c(C)nc(Nc3nc(=O)cc(CSc4nnc(C)s4)[nH]3)nc12,428.09579,[M+H]+,20.0,val,COc1cccc2c(C)nc(Nc3nc(=O)cc(CSc4nnc(C)s4)[nH]3)nc12 +472488,COc1cccc2c(C)nc(Nc3nc(=O)cc(CSc4nnc(C)s4)[nH]3)nc12,428.09579,[M+H]+,30.0,val,COc1cccc2c(C)nc(Nc3nc(=O)cc(CSc4nnc(C)s4)[nH]3)nc12 +472489,COc1cccc2c(C)nc(Nc3nc(=O)cc(CSc4nnc(C)s4)[nH]3)nc12,428.09579,[M+H]+,60.0,val,COc1cccc2c(C)nc(Nc3nc(=O)cc(CSc4nnc(C)s4)[nH]3)nc12 +472490,COc1cccc2c(C)nc(Nc3nc(=O)cc(CSc4nnc(C)s4)[nH]3)nc12,428.09579,[M+H]+,15.0,val,COc1cccc2c(C)nc(Nc3nc(=O)cc(CSc4nnc(C)s4)[nH]3)nc12 +472491,COc1cccc2c(C)nc(Nc3nc(=O)cc(CSc4nnc(C)s4)[nH]3)nc12,428.09579,[M+H]+,20.0,val,COc1cccc2c(C)nc(Nc3nc(=O)cc(CSc4nnc(C)s4)[nH]3)nc12 +472492,COc1cccc2c(C)nc(Nc3nc(=O)cc(CSc4nnc(C)s4)[nH]3)nc12,428.09579,[M+H]+,60.0,val,COc1cccc2c(C)nc(Nc3nc(=O)cc(CSc4nnc(C)s4)[nH]3)nc12 +472493,COc1cccc2c(C)nc(Nc3nc(=O)cc(CSc4nnc(C)s4)[nH]3)nc12,428.09579,[M+H]+,20.0,val,COc1cccc2c(C)nc(Nc3nc(=O)cc(CSc4nnc(C)s4)[nH]3)nc12 +472494,Cc1ccccc1-c1nc2c(c3c(CC(C)CC3)s2)c(=O)o1,312.10528,[M+H]+,20.0,val,Cc1ccccc1-c1nc2sc3c(c2c(=O)o1)CCC(C)C3 +472495,Cc1ccccc1-c1nc2c(c3c(CC(C)CC3)s2)c(=O)o1,312.10528,[M+H]+,20.0,val,Cc1ccccc1-c1nc2sc3c(c2c(=O)o1)CCC(C)C3 +472496,Cc1ccccc1-c1nc2c(c3c(CC(C)CC3)s2)c(=O)o1,312.10528,[M+H]+,60.0,val,Cc1ccccc1-c1nc2sc3c(c2c(=O)o1)CCC(C)C3 +472497,Cc1ccccc1-c1nc2c(c3c(CC(C)CC3)s2)c(=O)o1,312.10528,[M+H]+,20.0,val,Cc1ccccc1-c1nc2sc3c(c2c(=O)o1)CCC(C)C3 +472498,Cc1ccccc1-c1nc2c(c3c(CC(C)CC3)s2)c(=O)o1,312.10528,[M+H]+,45.0,val,Cc1ccccc1-c1nc2sc3c(c2c(=O)o1)CCC(C)C3 +472499,Cc1ccccc1C(=O)NCCc1ccc(-c2ccoc2)s1,312.10528,[M+H]+,20.0,val,Cc1ccccc1C(=O)NCCc1ccc(-c2ccoc2)s1 +472500,Cc1ccccc1C(=O)NCCc1ccc(-c2ccoc2)s1,312.10528,[M+H]+,20.0,val,Cc1ccccc1C(=O)NCCc1ccc(-c2ccoc2)s1 +472501,Cc1ccccc1C(=O)NCCc1ccc(-c2ccoc2)s1,312.10528,[M+H]+,60.0,val,Cc1ccccc1C(=O)NCCc1ccc(-c2ccoc2)s1 +472502,Cc1ccccc1C(=O)NCCc1ccc(-c2ccoc2)s1,312.10528,[M+H]+,15.0,val,Cc1ccccc1C(=O)NCCc1ccc(-c2ccoc2)s1 +472503,Cc1ccccc1C(=O)NCCc1ccc(-c2ccoc2)s1,312.10528,[M+H]+,20.0,val,Cc1ccccc1C(=O)NCCc1ccc(-c2ccoc2)s1 +472504,Cc1ccccc1C(=O)NCCc1ccc(-c2ccoc2)s1,312.10528,[M+H]+,60.0,val,Cc1ccccc1C(=O)NCCc1ccc(-c2ccoc2)s1 +472505,Cc1ccccc1C(=O)NCCc1ccc(-c2ccoc2)s1,312.10528,[M+H]+,20.0,val,Cc1ccccc1C(=O)NCCc1ccc(-c2ccoc2)s1 +472506,Cc1ccccc1C(=O)NCCc1ccc(-c2ccoc2)s1,312.10528,[M+H]+,15.0,val,Cc1ccccc1C(=O)NCCc1ccc(-c2ccoc2)s1 +472507,O=c1oc(CCc2ccccc2)nc2sc3c(c12)CCCC3,312.10528,[M+H]+,20.0,val,O=c1oc(CCc2ccccc2)nc2sc3c(c12)CCCC3 +472508,O=c1oc(CCc2ccccc2)nc2sc3c(c12)CCCC3,312.10528,[M+H]+,20.0,val,O=c1oc(CCc2ccccc2)nc2sc3c(c12)CCCC3 +472509,O=c1oc(CCc2ccccc2)nc2sc3c(c12)CCCC3,312.10528,[M+H]+,60.0,val,O=c1oc(CCc2ccccc2)nc2sc3c(c12)CCCC3 +472510,O=c1oc(CCc2ccccc2)nc2sc3c(c12)CCCC3,312.10528,[M+H]+,30.0,val,O=c1oc(CCc2ccccc2)nc2sc3c(c12)CCCC3 +472511,O=c1oc(CCc2ccccc2)nc2sc3c(c12)CCCC3,312.10528,[M+H]+,20.0,val,O=c1oc(CCc2ccccc2)nc2sc3c(c12)CCCC3 +472512,CCCCOC(=O)c1cc(-c2cccs2)nc2ccccc12,312.10528,[M+H]+,20.0,val,CCCCOC(=O)c1cc(-c2cccs2)nc2ccccc12 +472513,CCCCOC(=O)c1cc(-c2cccs2)nc2ccccc12,312.10528,[M+H]+,20.0,val,CCCCOC(=O)c1cc(-c2cccs2)nc2ccccc12 +472514,CCCCOC(=O)c1cc(-c2cccs2)nc2ccccc12,312.10528,[M+H]+,60.0,val,CCCCOC(=O)c1cc(-c2cccs2)nc2ccccc12 +472515,CCCCOC(=O)c1cc(-c2cccs2)nc2ccccc12,312.10528,[M+H]+,30.0,val,CCCCOC(=O)c1cc(-c2cccs2)nc2ccccc12 +472516,CCCCOC(=O)c1cc(-c2cccs2)nc2ccccc12,312.10528,[M+H]+,20.0,val,CCCCOC(=O)c1cc(-c2cccs2)nc2ccccc12 +472517,O=C(/C=C/c1cc(O)c(O)cc1)N[C@@H](Cc1cc(O)c(O)cc1)C(=O)O,358.09323,[M-H]-,20.0,val,O=C(/C=C/c1ccc(O)c(O)c1)N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O +472518,O=C(/C=C/c1cc(O)c(O)cc1)N[C@@H](Cc1cc(O)c(O)cc1)C(=O)O,358.09323,[M-H]-,20.0,val,O=C(/C=C/c1ccc(O)c(O)c1)N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O +472519,O=C(/C=C/c1cc(O)c(O)cc1)N[C@@H](Cc1cc(O)c(O)cc1)C(=O)O,358.09323,[M-H]-,60.0,val,O=C(/C=C/c1ccc(O)c(O)c1)N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O +472520,O=C(/C=C/c1cc(O)c(O)cc1)N[C@@H](Cc1cc(O)c(O)cc1)C(=O)O,358.09323,[M-H]-,30.0,val,O=C(/C=C/c1ccc(O)c(O)c1)N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O +472521,O=C(/C=C/c1cc(O)c(O)cc1)N[C@@H](Cc1cc(O)c(O)cc1)C(=O)O,358.09323,[M-H]-,20.0,val,O=C(/C=C/c1ccc(O)c(O)c1)N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O +472522,O=C(/C=C/c1cc(O)c(O)cc1)N[C@@H](Cc1cc(O)c(O)cc1)C(=O)O,360.10778,[M+H]+,20.0,val,O=C(/C=C/c1ccc(O)c(O)c1)N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O +472523,O=C(/C=C/c1cc(O)c(O)cc1)N[C@@H](Cc1cc(O)c(O)cc1)C(=O)O,360.10778,[M+H]+,20.0,val,O=C(/C=C/c1ccc(O)c(O)c1)N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O +472524,O=C(/C=C/c1cc(O)c(O)cc1)N[C@@H](Cc1cc(O)c(O)cc1)C(=O)O,360.10778,[M+H]+,60.0,val,O=C(/C=C/c1ccc(O)c(O)c1)N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O +472525,O=C(/C=C/c1cc(O)c(O)cc1)N[C@@H](Cc1cc(O)c(O)cc1)C(=O)O,360.10778,[M+H]+,15.0,val,O=C(/C=C/c1ccc(O)c(O)c1)N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O +472526,O=C(/C=C/c1cc(O)c(O)cc1)N[C@@H](Cc1cc(O)c(O)cc1)C(=O)O,360.10778,[M+H]+,20.0,val,O=C(/C=C/c1ccc(O)c(O)c1)N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O +472527,COc1cc(C(=O)OCc2cc(-c3ccco3)on2)cc(OC)c1OC,360.10778,[M+H]+,15.0,val,COc1cc(C(=O)OCc2cc(-c3ccco3)on2)cc(OC)c1OC +472528,COc1cc(C(=O)OCc2cc(-c3ccco3)on2)cc(OC)c1OC,360.10778,[M+H]+,15.0,val,COc1cc(C(=O)OCc2cc(-c3ccco3)on2)cc(OC)c1OC +472529,COc1cc(C(=O)OCc2cc(-c3ccco3)on2)cc(OC)c1OC,360.10778,[M+H]+,20.0,val,COc1cc(C(=O)OCc2cc(-c3ccco3)on2)cc(OC)c1OC +472530,COc1cc(C(=O)OCc2cc(-c3ccco3)on2)cc(OC)c1OC,360.10778,[M+H]+,60.0,val,COc1cc(C(=O)OCc2cc(-c3ccco3)on2)cc(OC)c1OC +472531,COc1cc(C(=O)OCc2cc(-c3ccco3)on2)cc(OC)c1OC,360.10778,[M+H]+,15.0,val,COc1cc(C(=O)OCc2cc(-c3ccco3)on2)cc(OC)c1OC +472532,CCCc1cc(=O)nc(-n2nc(C)cc2NC(=O)c2ccccc2Br)[nH]1,414.05711,[M-H]-,20.0,val,CCCc1cc(=O)nc(-n2nc(C)cc2NC(=O)c2ccccc2Br)[nH]1 +472533,CCCc1cc(=O)nc(-n2nc(C)cc2NC(=O)c2ccccc2Br)[nH]1,414.05711,[M-H]-,20.0,val,CCCc1cc(=O)nc(-n2nc(C)cc2NC(=O)c2ccccc2Br)[nH]1 +472534,CCCc1cc(=O)nc(-n2nc(C)cc2NC(=O)c2ccccc2Br)[nH]1,414.05711,[M-H]-,45.0,val,CCCc1cc(=O)nc(-n2nc(C)cc2NC(=O)c2ccccc2Br)[nH]1 +472535,CCCc1cc(=O)nc(-n2nc(C)cc2NC(=O)c2ccccc2Br)[nH]1,414.05711,[M-H]-,60.0,val,CCCc1cc(=O)nc(-n2nc(C)cc2NC(=O)c2ccccc2Br)[nH]1 +472536,CCCc1cc(=O)nc(-n2nc(C)cc2NC(=O)c2ccccc2Br)[nH]1,414.05711,[M-H]-,20.0,val,CCCc1cc(=O)nc(-n2nc(C)cc2NC(=O)c2ccccc2Br)[nH]1 +472537,CCCc1cc(=O)nc(-n2nc(C)cc2NC(=O)c2ccccc2Br)[nH]1,416.07166,[M+H]+,20.0,val,CCCc1cc(=O)nc(-n2nc(C)cc2NC(=O)c2ccccc2Br)[nH]1 +472538,CCCc1cc(=O)nc(-n2nc(C)cc2NC(=O)c2ccccc2Br)[nH]1,416.07166,[M+H]+,20.0,val,CCCc1cc(=O)nc(-n2nc(C)cc2NC(=O)c2ccccc2Br)[nH]1 +472539,CCCc1cc(=O)nc(-n2nc(C)cc2NC(=O)c2ccccc2Br)[nH]1,416.07166,[M+H]+,60.0,val,CCCc1cc(=O)nc(-n2nc(C)cc2NC(=O)c2ccccc2Br)[nH]1 +472540,CCCc1cc(=O)nc(-n2nc(C)cc2NC(=O)c2ccccc2Br)[nH]1,416.07166,[M+H]+,30.0,val,CCCc1cc(=O)nc(-n2nc(C)cc2NC(=O)c2ccccc2Br)[nH]1 +472541,CCCc1cc(=O)nc(-n2nc(C)cc2NC(=O)c2ccccc2Br)[nH]1,416.07166,[M+H]+,20.0,val,CCCc1cc(=O)nc(-n2nc(C)cc2NC(=O)c2ccccc2Br)[nH]1 +472542,CCCc1cc(=O)nc(-n2nc(C)cc2NC(=O)c2ccccc2Br)[nH]1,416.07166,[M+H]+,30.0,val,CCCc1cc(=O)nc(-n2nc(C)cc2NC(=O)c2ccccc2Br)[nH]1 +472543,CCCc1cc(=O)nc(-n2nc(C)cc2NC(=O)c2ccccc2Br)[nH]1,416.07166,[M+H]+,60.0,val,CCCc1cc(=O)nc(-n2nc(C)cc2NC(=O)c2ccccc2Br)[nH]1 +472544,CCCc1cc(=O)nc(-n2nc(C)cc2NC(=O)c2ccccc2Br)[nH]1,416.07166,[M+H]+,20.0,val,CCCc1cc(=O)nc(-n2nc(C)cc2NC(=O)c2ccccc2Br)[nH]1 +472545,Cc1c(C(=O)Nc2nn(-c3c(Cl)cccn3)cc2)ccc(C(C)C)n1,356.12726,[M+H]+,20.0,val,Cc1nc(C(C)C)ccc1C(=O)Nc1ccn(-c2ncccc2Cl)n1 +472546,Cc1c(C(=O)Nc2nn(-c3c(Cl)cccn3)cc2)ccc(C(C)C)n1,356.12726,[M+H]+,20.0,val,Cc1nc(C(C)C)ccc1C(=O)Nc1ccn(-c2ncccc2Cl)n1 +472547,Cc1c(C(=O)Nc2nn(-c3c(Cl)cccn3)cc2)ccc(C(C)C)n1,356.12726,[M+H]+,60.0,val,Cc1nc(C(C)C)ccc1C(=O)Nc1ccn(-c2ncccc2Cl)n1 +472548,Cc1c(C(=O)Nc2nn(-c3c(Cl)cccn3)cc2)ccc(C(C)C)n1,356.12726,[M+H]+,20.0,val,Cc1nc(C(C)C)ccc1C(=O)Nc1ccn(-c2ncccc2Cl)n1 +472549,Cc1c(C(=O)Nc2nn(-c3c(Cl)cccn3)cc2)ccc(C(C)C)n1,356.12726,[M+H]+,45.0,val,Cc1nc(C(C)C)ccc1C(=O)Nc1ccn(-c2ncccc2Cl)n1 +472550,Cc1c(C(=O)Nc2nn(-c3c(Cl)cccn3)cc2)ccc(C(C)C)n1,356.12726,[M+H]+,60.0,val,Cc1nc(C(C)C)ccc1C(=O)Nc1ccn(-c2ncccc2Cl)n1 +472551,Cc1c(C(=O)Nc2nn(-c3c(Cl)cccn3)cc2)ccc(C(C)C)n1,356.12726,[M+H]+,20.0,val,Cc1nc(C(C)C)ccc1C(=O)Nc1ccn(-c2ncccc2Cl)n1 +472552,Cc1c(C(=O)Nc2nn(-c3c(Cl)cccn3)cc2)ccc(C(C)C)n1,356.12726,[M+H]+,45.0,val,Cc1nc(C(C)C)ccc1C(=O)Nc1ccn(-c2ncccc2Cl)n1 +472553,OCCCNc1nccc(-c2nc(Nc3cc(Cl)ccc3)ncc2)c1,354.11271,[M-H]-,20.0,val,OCCCNc1cc(-c2ccnc(Nc3cccc(Cl)c3)n2)ccn1 +472554,OCCCNc1nccc(-c2nc(Nc3cc(Cl)ccc3)ncc2)c1,354.11271,[M-H]-,20.0,val,OCCCNc1cc(-c2ccnc(Nc3cccc(Cl)c3)n2)ccn1 +472555,OCCCNc1nccc(-c2nc(Nc3cc(Cl)ccc3)ncc2)c1,354.11271,[M-H]-,60.0,val,OCCCNc1cc(-c2ccnc(Nc3cccc(Cl)c3)n2)ccn1 +472556,OCCCNc1nccc(-c2nc(Nc3cc(Cl)ccc3)ncc2)c1,354.11271,[M-H]-,20.0,val,OCCCNc1cc(-c2ccnc(Nc3cccc(Cl)c3)n2)ccn1 +472557,OCCCNc1nccc(-c2nc(Nc3cc(Cl)ccc3)ncc2)c1,354.11271,[M-H]-,45.0,val,OCCCNc1cc(-c2ccnc(Nc3cccc(Cl)c3)n2)ccn1 +472558,OCCCNc1nccc(-c2nc(Nc3cc(Cl)ccc3)ncc2)c1,354.11271,[M-H]-,60.0,val,OCCCNc1cc(-c2ccnc(Nc3cccc(Cl)c3)n2)ccn1 +472559,OCCCNc1nccc(-c2nc(Nc3cc(Cl)ccc3)ncc2)c1,354.11271,[M-H]-,20.0,val,OCCCNc1cc(-c2ccnc(Nc3cccc(Cl)c3)n2)ccn1 +472560,OCCCNc1nccc(-c2nc(Nc3cc(Cl)ccc3)ncc2)c1,354.11271,[M-H]-,45.0,val,OCCCNc1cc(-c2ccnc(Nc3cccc(Cl)c3)n2)ccn1 +472561,OCCCNc1nccc(-c2nc(Nc3cc(Cl)ccc3)ncc2)c1,400.11819,[M+FA]-,20.0,val,OCCCNc1cc(-c2ccnc(Nc3cccc(Cl)c3)n2)ccn1 +472562,OCCCNc1nccc(-c2nc(Nc3cc(Cl)ccc3)ncc2)c1,400.11819,[M+FA]-,20.0,val,OCCCNc1cc(-c2ccnc(Nc3cccc(Cl)c3)n2)ccn1 +472563,OCCCNc1nccc(-c2nc(Nc3cc(Cl)ccc3)ncc2)c1,400.11819,[M+FA]-,60.0,val,OCCCNc1cc(-c2ccnc(Nc3cccc(Cl)c3)n2)ccn1 +472564,OCCCNc1nccc(-c2nc(Nc3cc(Cl)ccc3)ncc2)c1,400.11819,[M+FA]-,15.0,val,OCCCNc1cc(-c2ccnc(Nc3cccc(Cl)c3)n2)ccn1 +472565,OCCCNc1nccc(-c2nc(Nc3cc(Cl)ccc3)ncc2)c1,400.11819,[M+FA]-,20.0,val,OCCCNc1cc(-c2ccnc(Nc3cccc(Cl)c3)n2)ccn1 +472566,OCCCNc1nccc(-c2nc(Nc3cc(Cl)ccc3)ncc2)c1,354.11271,[M-H]-,20.0,val,OCCCNc1cc(-c2ccnc(Nc3cccc(Cl)c3)n2)ccn1 +472567,OCCCNc1nccc(-c2nc(Nc3cc(Cl)ccc3)ncc2)c1,354.11271,[M-H]-,20.0,val,OCCCNc1cc(-c2ccnc(Nc3cccc(Cl)c3)n2)ccn1 +472568,OCCCNc1nccc(-c2nc(Nc3cc(Cl)ccc3)ncc2)c1,354.11271,[M-H]-,60.0,val,OCCCNc1cc(-c2ccnc(Nc3cccc(Cl)c3)n2)ccn1 +472569,OCCCNc1nccc(-c2nc(Nc3cc(Cl)ccc3)ncc2)c1,354.11271,[M-H]-,45.0,val,OCCCNc1cc(-c2ccnc(Nc3cccc(Cl)c3)n2)ccn1 +472570,OCCCNc1nccc(-c2nc(Nc3cc(Cl)ccc3)ncc2)c1,354.11271,[M-H]-,60.0,val,OCCCNc1cc(-c2ccnc(Nc3cccc(Cl)c3)n2)ccn1 +472571,OCCCNc1nccc(-c2nc(Nc3cc(Cl)ccc3)ncc2)c1,354.11271,[M-H]-,45.0,val,OCCCNc1cc(-c2ccnc(Nc3cccc(Cl)c3)n2)ccn1 +472572,OCCCNc1nccc(-c2nc(Nc3cc(Cl)ccc3)ncc2)c1,390.08939,[M+Cl]-,20.0,val,OCCCNc1cc(-c2ccnc(Nc3cccc(Cl)c3)n2)ccn1 +472573,OCCCNc1nccc(-c2nc(Nc3cc(Cl)ccc3)ncc2)c1,390.08939,[M+Cl]-,20.0,val,OCCCNc1cc(-c2ccnc(Nc3cccc(Cl)c3)n2)ccn1 +472574,OCCCNc1nccc(-c2nc(Nc3cc(Cl)ccc3)ncc2)c1,390.08939,[M+Cl]-,60.0,val,OCCCNc1cc(-c2ccnc(Nc3cccc(Cl)c3)n2)ccn1 +472575,OCCCNc1nccc(-c2nc(Nc3cc(Cl)ccc3)ncc2)c1,390.08939,[M+Cl]-,15.0,val,OCCCNc1cc(-c2ccnc(Nc3cccc(Cl)c3)n2)ccn1 +472576,OCCCNc1nccc(-c2nc(Nc3cc(Cl)ccc3)ncc2)c1,390.08939,[M+Cl]-,20.0,val,OCCCNc1cc(-c2ccnc(Nc3cccc(Cl)c3)n2)ccn1 +472577,OCCCNc1nccc(-c2nc(Nc3cc(Cl)ccc3)ncc2)c1,400.11819,[M+FA]-,20.0,val,OCCCNc1cc(-c2ccnc(Nc3cccc(Cl)c3)n2)ccn1 +472578,OCCCNc1nccc(-c2nc(Nc3cc(Cl)ccc3)ncc2)c1,400.11819,[M+FA]-,20.0,val,OCCCNc1cc(-c2ccnc(Nc3cccc(Cl)c3)n2)ccn1 +472579,OCCCNc1nccc(-c2nc(Nc3cc(Cl)ccc3)ncc2)c1,400.11819,[M+FA]-,60.0,val,OCCCNc1cc(-c2ccnc(Nc3cccc(Cl)c3)n2)ccn1 +472580,OCCCNc1nccc(-c2nc(Nc3cc(Cl)ccc3)ncc2)c1,400.11819,[M+FA]-,15.0,val,OCCCNc1cc(-c2ccnc(Nc3cccc(Cl)c3)n2)ccn1 +472581,OCCCNc1nccc(-c2nc(Nc3cc(Cl)ccc3)ncc2)c1,400.11819,[M+FA]-,20.0,val,OCCCNc1cc(-c2ccnc(Nc3cccc(Cl)c3)n2)ccn1 +472582,OCCCNc1nccc(-c2nc(Nc3cc(Cl)ccc3)ncc2)c1,356.12726,[M+H]+,45.0,val,OCCCNc1cc(-c2ccnc(Nc3cccc(Cl)c3)n2)ccn1 +472583,OCCCNc1nccc(-c2nc(Nc3cc(Cl)ccc3)ncc2)c1,356.12726,[M+H]+,45.0,val,OCCCNc1cc(-c2ccnc(Nc3cccc(Cl)c3)n2)ccn1 +472584,OCCCNc1nccc(-c2nc(Nc3cc(Cl)ccc3)ncc2)c1,356.12726,[M+H]+,20.0,val,OCCCNc1cc(-c2ccnc(Nc3cccc(Cl)c3)n2)ccn1 +472585,OCCCNc1nccc(-c2nc(Nc3cc(Cl)ccc3)ncc2)c1,356.12726,[M+H]+,60.0,val,OCCCNc1cc(-c2ccnc(Nc3cccc(Cl)c3)n2)ccn1 +472586,OCCCNc1nccc(-c2nc(Nc3cc(Cl)ccc3)ncc2)c1,356.12726,[M+H]+,45.0,val,OCCCNc1cc(-c2ccnc(Nc3cccc(Cl)c3)n2)ccn1 +472587,OCCCNc1nccc(-c2nc(Nc3cc(Cl)ccc3)ncc2)c1,356.12726,[M+H]+,20.0,val,OCCCNc1cc(-c2ccnc(Nc3cccc(Cl)c3)n2)ccn1 +472588,OCCCNc1nccc(-c2nc(Nc3cc(Cl)ccc3)ncc2)c1,356.12726,[M+H]+,60.0,val,OCCCNc1cc(-c2ccnc(Nc3cccc(Cl)c3)n2)ccn1 +472589,OCCCNc1nccc(-c2nc(Nc3cc(Cl)ccc3)ncc2)c1,356.12726,[M+H]+,45.0,val,OCCCNc1cc(-c2ccnc(Nc3cccc(Cl)c3)n2)ccn1 +472590,OCCCNc1nccc(-c2nc(Nc3cc(Cl)ccc3)ncc2)c1,356.12726,[M+H]+,20.0,val,OCCCNc1cc(-c2ccnc(Nc3cccc(Cl)c3)n2)ccn1 +472591,OCCCNc1nccc(-c2nc(Nc3cc(Cl)ccc3)ncc2)c1,356.12726,[M+H]+,20.0,val,OCCCNc1cc(-c2ccnc(Nc3cccc(Cl)c3)n2)ccn1 +472592,OCCCNc1nccc(-c2nc(Nc3cc(Cl)ccc3)ncc2)c1,356.12726,[M+H]+,60.0,val,OCCCNc1cc(-c2ccnc(Nc3cccc(Cl)c3)n2)ccn1 +472593,OCCCNc1nccc(-c2nc(Nc3cc(Cl)ccc3)ncc2)c1,356.12726,[M+H]+,20.0,val,OCCCNc1cc(-c2ccnc(Nc3cccc(Cl)c3)n2)ccn1 +472594,OCCCNc1nccc(-c2nc(Nc3cc(Cl)ccc3)ncc2)c1,356.12726,[M+H]+,45.0,val,OCCCNc1cc(-c2ccnc(Nc3cccc(Cl)c3)n2)ccn1 +472595,OCCCNc1nccc(-c2nc(Nc3cc(Cl)ccc3)ncc2)c1,356.12726,[M+H]+,60.0,val,OCCCNc1cc(-c2ccnc(Nc3cccc(Cl)c3)n2)ccn1 +472596,OCCCNc1nccc(-c2nc(Nc3cc(Cl)ccc3)ncc2)c1,356.12726,[M+H]+,20.0,val,OCCCNc1cc(-c2ccnc(Nc3cccc(Cl)c3)n2)ccn1 +472597,OCCCNc1nccc(-c2nc(Nc3cc(Cl)ccc3)ncc2)c1,356.12726,[M+H]+,45.0,val,OCCCNc1cc(-c2ccnc(Nc3cccc(Cl)c3)n2)ccn1 +472598,OCCCNc1nccc(-c2nc(Nc3cc(Cl)ccc3)ncc2)c1,356.12726,[M+H]+,20.0,val,OCCCNc1cc(-c2ccnc(Nc3cccc(Cl)c3)n2)ccn1 +472599,OCCCNc1nccc(-c2nc(Nc3cc(Cl)ccc3)ncc2)c1,356.12726,[M+H]+,20.0,val,OCCCNc1cc(-c2ccnc(Nc3cccc(Cl)c3)n2)ccn1 +472600,OCCCNc1nccc(-c2nc(Nc3cc(Cl)ccc3)ncc2)c1,356.12726,[M+H]+,60.0,val,OCCCNc1cc(-c2ccnc(Nc3cccc(Cl)c3)n2)ccn1 +472601,OCCCNc1nccc(-c2nc(Nc3cc(Cl)ccc3)ncc2)c1,356.12726,[M+H]+,20.0,val,OCCCNc1cc(-c2ccnc(Nc3cccc(Cl)c3)n2)ccn1 +472602,OCCCNc1nccc(-c2nc(Nc3cc(Cl)ccc3)ncc2)c1,356.12726,[M+H]+,45.0,val,OCCCNc1cc(-c2ccnc(Nc3cccc(Cl)c3)n2)ccn1 +472603,OCCCNc1nccc(-c2nc(Nc3cc(Cl)ccc3)ncc2)c1,356.12726,[M+H]+,60.0,val,OCCCNc1cc(-c2ccnc(Nc3cccc(Cl)c3)n2)ccn1 +472604,OCCCNc1nccc(-c2nc(Nc3cc(Cl)ccc3)ncc2)c1,356.12726,[M+H]+,20.0,val,OCCCNc1cc(-c2ccnc(Nc3cccc(Cl)c3)n2)ccn1 +472605,OCCCNc1nccc(-c2nc(Nc3cc(Cl)ccc3)ncc2)c1,356.12726,[M+H]+,45.0,val,OCCCNc1cc(-c2ccnc(Nc3cccc(Cl)c3)n2)ccn1 +472606,O=C(NC(=S)Nc1ncc(Cl)cc1)c1cc([N+](=O)[O-])c(N2CCCCC2)cc1,420.08916,[M+H]+,20.0,val,O=C(NC(=S)Nc1ccc(Cl)cn1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1 +472607,O=C(NC(=S)Nc1ncc(Cl)cc1)c1cc([N+](=O)[O-])c(N2CCCCC2)cc1,420.08916,[M+H]+,20.0,val,O=C(NC(=S)Nc1ccc(Cl)cn1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1 +472608,O=C(NC(=S)Nc1ncc(Cl)cc1)c1cc([N+](=O)[O-])c(N2CCCCC2)cc1,420.08916,[M+H]+,60.0,val,O=C(NC(=S)Nc1ccc(Cl)cn1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1 +472609,O=C(NC(=S)Nc1ncc(Cl)cc1)c1cc([N+](=O)[O-])c(N2CCCCC2)cc1,420.08916,[M+H]+,15.0,val,O=C(NC(=S)Nc1ccc(Cl)cn1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1 +472610,O=C(NC(=S)Nc1ncc(Cl)cc1)c1cc([N+](=O)[O-])c(N2CCCCC2)cc1,420.08916,[M+H]+,20.0,val,O=C(NC(=S)Nc1ccc(Cl)cn1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1 +472611,O=C(CCSCCC(=O)Nc1cc(F)ccc1)Nc1cc(F)ccc1,363.09843,[M-H]-,20.0,val,O=C(CCSCCC(=O)Nc1cccc(F)c1)Nc1cccc(F)c1 +472612,O=C(CCSCCC(=O)Nc1cc(F)ccc1)Nc1cc(F)ccc1,363.09843,[M-H]-,20.0,val,O=C(CCSCCC(=O)Nc1cccc(F)c1)Nc1cccc(F)c1 +472613,O=C(CCSCCC(=O)Nc1cc(F)ccc1)Nc1cc(F)ccc1,363.09843,[M-H]-,60.0,val,O=C(CCSCCC(=O)Nc1cccc(F)c1)Nc1cccc(F)c1 +472614,O=C(CCSCCC(=O)Nc1cc(F)ccc1)Nc1cc(F)ccc1,363.09843,[M-H]-,15.0,val,O=C(CCSCCC(=O)Nc1cccc(F)c1)Nc1cccc(F)c1 +472615,O=C(CCSCCC(=O)Nc1cc(F)ccc1)Nc1cc(F)ccc1,363.09843,[M-H]-,20.0,val,O=C(CCSCCC(=O)Nc1cccc(F)c1)Nc1cccc(F)c1 +472616,O=C(CCSCCC(=O)Nc1cc(F)ccc1)Nc1cc(F)ccc1,399.07511,[M+Cl]-,15.0,val,O=C(CCSCCC(=O)Nc1cccc(F)c1)Nc1cccc(F)c1 +472617,O=C(CCSCCC(=O)Nc1cc(F)ccc1)Nc1cc(F)ccc1,399.07511,[M+Cl]-,15.0,val,O=C(CCSCCC(=O)Nc1cccc(F)c1)Nc1cccc(F)c1 +472618,O=C(CCSCCC(=O)Nc1cc(F)ccc1)Nc1cc(F)ccc1,399.07511,[M+Cl]-,20.0,val,O=C(CCSCCC(=O)Nc1cccc(F)c1)Nc1cccc(F)c1 +472619,O=C(CCSCCC(=O)Nc1cc(F)ccc1)Nc1cc(F)ccc1,399.07511,[M+Cl]-,60.0,val,O=C(CCSCCC(=O)Nc1cccc(F)c1)Nc1cccc(F)c1 +472620,O=C(CCSCCC(=O)Nc1cc(F)ccc1)Nc1cc(F)ccc1,399.07511,[M+Cl]-,15.0,val,O=C(CCSCCC(=O)Nc1cccc(F)c1)Nc1cccc(F)c1 +472621,O=C(CCSCCC(=O)Nc1cc(F)ccc1)Nc1cc(F)ccc1,409.10391,[M+FA]-,20.0,val,O=C(CCSCCC(=O)Nc1cccc(F)c1)Nc1cccc(F)c1 +472622,O=C(CCSCCC(=O)Nc1cc(F)ccc1)Nc1cc(F)ccc1,409.10391,[M+FA]-,20.0,val,O=C(CCSCCC(=O)Nc1cccc(F)c1)Nc1cccc(F)c1 +472623,O=C(CCSCCC(=O)Nc1cc(F)ccc1)Nc1cc(F)ccc1,409.10391,[M+FA]-,60.0,val,O=C(CCSCCC(=O)Nc1cccc(F)c1)Nc1cccc(F)c1 +472624,O=C(CCSCCC(=O)Nc1cc(F)ccc1)Nc1cc(F)ccc1,409.10391,[M+FA]-,15.0,val,O=C(CCSCCC(=O)Nc1cccc(F)c1)Nc1cccc(F)c1 +472625,O=C(CCSCCC(=O)Nc1cc(F)ccc1)Nc1cc(F)ccc1,409.10391,[M+FA]-,20.0,val,O=C(CCSCCC(=O)Nc1cccc(F)c1)Nc1cccc(F)c1 +472626,O=C(CCSCCC(=O)Nc1cc(F)ccc1)Nc1cc(F)ccc1,365.11298,[M+H]+,20.0,val,O=C(CCSCCC(=O)Nc1cccc(F)c1)Nc1cccc(F)c1 +472627,O=C(CCSCCC(=O)Nc1cc(F)ccc1)Nc1cc(F)ccc1,365.11298,[M+H]+,20.0,val,O=C(CCSCCC(=O)Nc1cccc(F)c1)Nc1cccc(F)c1 +472628,O=C(CCSCCC(=O)Nc1cc(F)ccc1)Nc1cc(F)ccc1,365.11298,[M+H]+,60.0,val,O=C(CCSCCC(=O)Nc1cccc(F)c1)Nc1cccc(F)c1 +472629,O=C(CCSCCC(=O)Nc1cc(F)ccc1)Nc1cc(F)ccc1,365.11298,[M+H]+,15.0,val,O=C(CCSCCC(=O)Nc1cccc(F)c1)Nc1cccc(F)c1 +472630,O=C(CCSCCC(=O)Nc1cc(F)ccc1)Nc1cc(F)ccc1,365.11298,[M+H]+,20.0,val,O=C(CCSCCC(=O)Nc1cccc(F)c1)Nc1cccc(F)c1 +472631,Cc1nn2c(NC(=O)NCc3ccc(COCC(F)(F)F)cc3)ccnc2c1,392.13398,[M-H]-,20.0,val,Cc1cc2nccc(NC(=O)NCc3ccc(COCC(F)(F)F)cc3)n2n1 +472632,Cc1nn2c(NC(=O)NCc3ccc(COCC(F)(F)F)cc3)ccnc2c1,392.13398,[M-H]-,20.0,val,Cc1cc2nccc(NC(=O)NCc3ccc(COCC(F)(F)F)cc3)n2n1 +472633,Cc1nn2c(NC(=O)NCc3ccc(COCC(F)(F)F)cc3)ccnc2c1,392.13398,[M-H]-,60.0,val,Cc1cc2nccc(NC(=O)NCc3ccc(COCC(F)(F)F)cc3)n2n1 +472634,Cc1nn2c(NC(=O)NCc3ccc(COCC(F)(F)F)cc3)ccnc2c1,392.13398,[M-H]-,30.0,val,Cc1cc2nccc(NC(=O)NCc3ccc(COCC(F)(F)F)cc3)n2n1 +472635,Cc1nn2c(NC(=O)NCc3ccc(COCC(F)(F)F)cc3)ccnc2c1,392.13398,[M-H]-,20.0,val,Cc1cc2nccc(NC(=O)NCc3ccc(COCC(F)(F)F)cc3)n2n1 +472636,Cc1nn2c(NC(=O)NCc3ccc(COCC(F)(F)F)cc3)ccnc2c1,392.13398,[M-H]-,60.0,val,Cc1cc2nccc(NC(=O)NCc3ccc(COCC(F)(F)F)cc3)n2n1 +472637,Cc1nn2c(NC(=O)NCc3ccc(COCC(F)(F)F)cc3)ccnc2c1,392.13398,[M-H]-,30.0,val,Cc1cc2nccc(NC(=O)NCc3ccc(COCC(F)(F)F)cc3)n2n1 +472638,Cc1nn2c(NC(=O)NCc3ccc(COCC(F)(F)F)cc3)ccnc2c1,392.13398,[M-H]-,20.0,val,Cc1cc2nccc(NC(=O)NCc3ccc(COCC(F)(F)F)cc3)n2n1 +472639,Cc1nn2c(NC(=O)NCc3ccc(COCC(F)(F)F)cc3)ccnc2c1,428.11066,[M+Cl]-,20.0,val,Cc1cc2nccc(NC(=O)NCc3ccc(COCC(F)(F)F)cc3)n2n1 +472640,Cc1nn2c(NC(=O)NCc3ccc(COCC(F)(F)F)cc3)ccnc2c1,428.11066,[M+Cl]-,20.0,val,Cc1cc2nccc(NC(=O)NCc3ccc(COCC(F)(F)F)cc3)n2n1 +472641,Cc1nn2c(NC(=O)NCc3ccc(COCC(F)(F)F)cc3)ccnc2c1,428.11066,[M+Cl]-,60.0,val,Cc1cc2nccc(NC(=O)NCc3ccc(COCC(F)(F)F)cc3)n2n1 +472642,Cc1nn2c(NC(=O)NCc3ccc(COCC(F)(F)F)cc3)ccnc2c1,428.11066,[M+Cl]-,15.0,val,Cc1cc2nccc(NC(=O)NCc3ccc(COCC(F)(F)F)cc3)n2n1 +472643,Cc1nn2c(NC(=O)NCc3ccc(COCC(F)(F)F)cc3)ccnc2c1,428.11066,[M+Cl]-,20.0,val,Cc1cc2nccc(NC(=O)NCc3ccc(COCC(F)(F)F)cc3)n2n1 +472644,Cc1nn2c(NC(=O)NCc3ccc(COCC(F)(F)F)cc3)ccnc2c1,394.14853,[M+H]+,20.0,val,Cc1cc2nccc(NC(=O)NCc3ccc(COCC(F)(F)F)cc3)n2n1 +472645,Cc1nn2c(NC(=O)NCc3ccc(COCC(F)(F)F)cc3)ccnc2c1,394.14853,[M+H]+,20.0,val,Cc1cc2nccc(NC(=O)NCc3ccc(COCC(F)(F)F)cc3)n2n1 +472646,Cc1nn2c(NC(=O)NCc3ccc(COCC(F)(F)F)cc3)ccnc2c1,394.14853,[M+H]+,60.0,val,Cc1cc2nccc(NC(=O)NCc3ccc(COCC(F)(F)F)cc3)n2n1 +472647,Cc1nn2c(NC(=O)NCc3ccc(COCC(F)(F)F)cc3)ccnc2c1,394.14853,[M+H]+,15.0,val,Cc1cc2nccc(NC(=O)NCc3ccc(COCC(F)(F)F)cc3)n2n1 +472648,Cc1nn2c(NC(=O)NCc3ccc(COCC(F)(F)F)cc3)ccnc2c1,394.14853,[M+H]+,20.0,val,Cc1cc2nccc(NC(=O)NCc3ccc(COCC(F)(F)F)cc3)n2n1 +472649,Cc1nn2c(NC(=O)NCc3ccc(COCC(F)(F)F)cc3)ccnc2c1,394.14853,[M+H]+,60.0,val,Cc1cc2nccc(NC(=O)NCc3ccc(COCC(F)(F)F)cc3)n2n1 +472650,Cc1nn2c(NC(=O)NCc3ccc(COCC(F)(F)F)cc3)ccnc2c1,394.14853,[M+H]+,15.0,val,Cc1cc2nccc(NC(=O)NCc3ccc(COCC(F)(F)F)cc3)n2n1 +472651,Cc1nn2c(NC(=O)NCc3ccc(COCC(F)(F)F)cc3)ccnc2c1,394.14853,[M+H]+,20.0,val,Cc1cc2nccc(NC(=O)NCc3ccc(COCC(F)(F)F)cc3)n2n1 +472652,CC(C)(C)n1ncc2c(=O)n(CC(=O)Nc3ccccc3C(F)(F)F)cnc21,392.13398,[M-H]-,20.0,val,CC(C)(C)n1ncc2c(=O)n(CC(=O)Nc3ccccc3C(F)(F)F)cnc21 +472653,CC(C)(C)n1ncc2c(=O)n(CC(=O)Nc3ccccc3C(F)(F)F)cnc21,392.13398,[M-H]-,20.0,val,CC(C)(C)n1ncc2c(=O)n(CC(=O)Nc3ccccc3C(F)(F)F)cnc21 +472654,CC(C)(C)n1ncc2c(=O)n(CC(=O)Nc3ccccc3C(F)(F)F)cnc21,392.13398,[M-H]-,45.0,val,CC(C)(C)n1ncc2c(=O)n(CC(=O)Nc3ccccc3C(F)(F)F)cnc21 +472655,CC(C)(C)n1ncc2c(=O)n(CC(=O)Nc3ccccc3C(F)(F)F)cnc21,392.13398,[M-H]-,60.0,val,CC(C)(C)n1ncc2c(=O)n(CC(=O)Nc3ccccc3C(F)(F)F)cnc21 +472656,CC(C)(C)n1ncc2c(=O)n(CC(=O)Nc3ccccc3C(F)(F)F)cnc21,392.13398,[M-H]-,20.0,val,CC(C)(C)n1ncc2c(=O)n(CC(=O)Nc3ccccc3C(F)(F)F)cnc21 +472657,CC(C)(C)n1ncc2c(=O)n(CC(=O)Nc3ccccc3C(F)(F)F)cnc21,392.13398,[M-H]-,45.0,val,CC(C)(C)n1ncc2c(=O)n(CC(=O)Nc3ccccc3C(F)(F)F)cnc21 +472658,CC(C)(C)n1ncc2c(=O)n(CC(=O)Nc3ccccc3C(F)(F)F)cnc21,392.13398,[M-H]-,60.0,val,CC(C)(C)n1ncc2c(=O)n(CC(=O)Nc3ccccc3C(F)(F)F)cnc21 +472659,CC(C)(C)n1ncc2c(=O)n(CC(=O)Nc3ccccc3C(F)(F)F)cnc21,392.13398,[M-H]-,20.0,val,CC(C)(C)n1ncc2c(=O)n(CC(=O)Nc3ccccc3C(F)(F)F)cnc21 +472660,CC(C)(C)n1ncc2c(=O)n(CC(=O)Nc3ccccc3C(F)(F)F)cnc21,394.14853,[M+H]+,20.0,val,CC(C)(C)n1ncc2c(=O)n(CC(=O)Nc3ccccc3C(F)(F)F)cnc21 +472661,CC(C)(C)n1ncc2c(=O)n(CC(=O)Nc3ccccc3C(F)(F)F)cnc21,394.14853,[M+H]+,20.0,val,CC(C)(C)n1ncc2c(=O)n(CC(=O)Nc3ccccc3C(F)(F)F)cnc21 +472662,CC(C)(C)n1ncc2c(=O)n(CC(=O)Nc3ccccc3C(F)(F)F)cnc21,394.14853,[M+H]+,60.0,val,CC(C)(C)n1ncc2c(=O)n(CC(=O)Nc3ccccc3C(F)(F)F)cnc21 +472663,CC(C)(C)n1ncc2c(=O)n(CC(=O)Nc3ccccc3C(F)(F)F)cnc21,394.14853,[M+H]+,15.0,val,CC(C)(C)n1ncc2c(=O)n(CC(=O)Nc3ccccc3C(F)(F)F)cnc21 +472664,CC(C)(C)n1ncc2c(=O)n(CC(=O)Nc3ccccc3C(F)(F)F)cnc21,394.14853,[M+H]+,20.0,val,CC(C)(C)n1ncc2c(=O)n(CC(=O)Nc3ccccc3C(F)(F)F)cnc21 +472665,CC(C)(C)n1ncc2c(=O)n(CC(=O)Nc3ccccc3C(F)(F)F)cnc21,394.14853,[M+H]+,60.0,val,CC(C)(C)n1ncc2c(=O)n(CC(=O)Nc3ccccc3C(F)(F)F)cnc21 +472666,CC(C)(C)n1ncc2c(=O)n(CC(=O)Nc3ccccc3C(F)(F)F)cnc21,394.14853,[M+H]+,20.0,val,CC(C)(C)n1ncc2c(=O)n(CC(=O)Nc3ccccc3C(F)(F)F)cnc21 +472667,CC(C)(C)n1ncc2c(=O)n(CC(=O)Nc3ccccc3C(F)(F)F)cnc21,394.14853,[M+H]+,15.0,val,CC(C)(C)n1ncc2c(=O)n(CC(=O)Nc3ccccc3C(F)(F)F)cnc21 +472668,O=C(Nc1cc(N2CCCCC2)ncn1)NC1(C(F)(F)F)Oc2ccccc2O1,410.14345,[M+H]+,20.0,val,O=C(Nc1cc(N2CCCCC2)ncn1)NC1(C(F)(F)F)Oc2ccccc2O1 +472669,O=C(Nc1cc(N2CCCCC2)ncn1)NC1(C(F)(F)F)Oc2ccccc2O1,410.14345,[M+H]+,20.0,val,O=C(Nc1cc(N2CCCCC2)ncn1)NC1(C(F)(F)F)Oc2ccccc2O1 +472670,O=C(Nc1cc(N2CCCCC2)ncn1)NC1(C(F)(F)F)Oc2ccccc2O1,410.14345,[M+H]+,60.0,val,O=C(Nc1cc(N2CCCCC2)ncn1)NC1(C(F)(F)F)Oc2ccccc2O1 +472671,O=C(Nc1cc(N2CCCCC2)ncn1)NC1(C(F)(F)F)Oc2ccccc2O1,410.14345,[M+H]+,30.0,val,O=C(Nc1cc(N2CCCCC2)ncn1)NC1(C(F)(F)F)Oc2ccccc2O1 +472672,O=C(Nc1cc(N2CCCCC2)ncn1)NC1(C(F)(F)F)Oc2ccccc2O1,410.14345,[M+H]+,20.0,val,O=C(Nc1cc(N2CCCCC2)ncn1)NC1(C(F)(F)F)Oc2ccccc2O1 +472673,Cc1ncnc(N2CCN(C(=O)Cc3cccc(C(F)(F)F)c3)CC2)c1F,383.14895,[M+H]+,20.0,val,Cc1ncnc(N2CCN(C(=O)Cc3cccc(C(F)(F)F)c3)CC2)c1F +472674,Cc1ncnc(N2CCN(C(=O)Cc3cccc(C(F)(F)F)c3)CC2)c1F,383.14895,[M+H]+,20.0,val,Cc1ncnc(N2CCN(C(=O)Cc3cccc(C(F)(F)F)c3)CC2)c1F +472675,Cc1ncnc(N2CCN(C(=O)Cc3cccc(C(F)(F)F)c3)CC2)c1F,383.14895,[M+H]+,45.0,val,Cc1ncnc(N2CCN(C(=O)Cc3cccc(C(F)(F)F)c3)CC2)c1F +472676,Cc1ncnc(N2CCN(C(=O)Cc3cccc(C(F)(F)F)c3)CC2)c1F,383.14895,[M+H]+,60.0,val,Cc1ncnc(N2CCN(C(=O)Cc3cccc(C(F)(F)F)c3)CC2)c1F +472677,Cc1ncnc(N2CCN(C(=O)Cc3cccc(C(F)(F)F)c3)CC2)c1F,383.14895,[M+H]+,20.0,val,Cc1ncnc(N2CCN(C(=O)Cc3cccc(C(F)(F)F)c3)CC2)c1F +472678,Cc1ncnc(N2CCN(C(=O)Cc3cccc(C(F)(F)F)c3)CC2)c1F,383.14895,[M+H]+,45.0,val,Cc1ncnc(N2CCN(C(=O)Cc3cccc(C(F)(F)F)c3)CC2)c1F +472679,Cc1ncnc(N2CCN(C(=O)Cc3cccc(C(F)(F)F)c3)CC2)c1F,383.14895,[M+H]+,60.0,val,Cc1ncnc(N2CCN(C(=O)Cc3cccc(C(F)(F)F)c3)CC2)c1F +472680,Cc1ncnc(N2CCN(C(=O)Cc3cccc(C(F)(F)F)c3)CC2)c1F,383.14895,[M+H]+,20.0,val,Cc1ncnc(N2CCN(C(=O)Cc3cccc(C(F)(F)F)c3)CC2)c1F +472681,Cc1nnc(SCCCc2ccccc2)n1-c1ccc(F)cc1,328.12782,[M+H]+,20.0,val,Cc1nnc(SCCCc2ccccc2)n1-c1ccc(F)cc1 +472682,Cc1nnc(SCCCc2ccccc2)n1-c1ccc(F)cc1,328.12782,[M+H]+,20.0,val,Cc1nnc(SCCCc2ccccc2)n1-c1ccc(F)cc1 +472683,Cc1nnc(SCCCc2ccccc2)n1-c1ccc(F)cc1,328.12782,[M+H]+,45.0,val,Cc1nnc(SCCCc2ccccc2)n1-c1ccc(F)cc1 +472684,Cc1nnc(SCCCc2ccccc2)n1-c1ccc(F)cc1,328.12782,[M+H]+,60.0,val,Cc1nnc(SCCCc2ccccc2)n1-c1ccc(F)cc1 +472685,Cc1nnc(SCCCc2ccccc2)n1-c1ccc(F)cc1,328.12782,[M+H]+,20.0,val,Cc1nnc(SCCCc2ccccc2)n1-c1ccc(F)cc1 +472686,Cc1nnc(SCCCc2ccccc2)n1-c1ccc(F)cc1,328.12782,[M+H]+,60.0,val,Cc1nnc(SCCCc2ccccc2)n1-c1ccc(F)cc1 +472687,Cc1nnc(SCCCc2ccccc2)n1-c1ccc(F)cc1,328.12782,[M+H]+,20.0,val,Cc1nnc(SCCCc2ccccc2)n1-c1ccc(F)cc1 +472688,Cc1nnc(SCCCc2ccccc2)n1-c1ccc(F)cc1,328.12782,[M+H]+,45.0,val,Cc1nnc(SCCCc2ccccc2)n1-c1ccc(F)cc1 +472689,COc1c(-c2nc(Nc3cccc(C[S@@](C)(=N)=O)c3)ncn2)ccc(F)c1,386.10925,[M-H]-,20.0,val,COc1cc(F)ccc1-c1ncnc(Nc2cccc(C[S@@](C)(=N)=O)c2)n1 +472690,COc1c(-c2nc(Nc3cccc(C[S@@](C)(=N)=O)c3)ncn2)ccc(F)c1,386.10925,[M-H]-,20.0,val,COc1cc(F)ccc1-c1ncnc(Nc2cccc(C[S@@](C)(=N)=O)c2)n1 +472691,COc1c(-c2nc(Nc3cccc(C[S@@](C)(=N)=O)c3)ncn2)ccc(F)c1,386.10925,[M-H]-,60.0,val,COc1cc(F)ccc1-c1ncnc(Nc2cccc(C[S@@](C)(=N)=O)c2)n1 +472692,COc1c(-c2nc(Nc3cccc(C[S@@](C)(=N)=O)c3)ncn2)ccc(F)c1,386.10925,[M-H]-,30.0,val,COc1cc(F)ccc1-c1ncnc(Nc2cccc(C[S@@](C)(=N)=O)c2)n1 +472693,COc1c(-c2nc(Nc3cccc(C[S@@](C)(=N)=O)c3)ncn2)ccc(F)c1,386.10925,[M-H]-,20.0,val,COc1cc(F)ccc1-c1ncnc(Nc2cccc(C[S@@](C)(=N)=O)c2)n1 +472694,COc1c(-c2nc(Nc3cccc(CS(C)(=N)=O)c3)ncn2)ccc(F)c1,386.10925,[M-H]-,20.0,val,COc1cc(F)ccc1-c1ncnc(Nc2cccc(CS(C)(=N)=O)c2)n1 +472695,COc1c(-c2nc(Nc3cccc(CS(C)(=N)=O)c3)ncn2)ccc(F)c1,386.10925,[M-H]-,20.0,val,COc1cc(F)ccc1-c1ncnc(Nc2cccc(CS(C)(=N)=O)c2)n1 +472696,COc1c(-c2nc(Nc3cccc(CS(C)(=N)=O)c3)ncn2)ccc(F)c1,386.10925,[M-H]-,60.0,val,COc1cc(F)ccc1-c1ncnc(Nc2cccc(CS(C)(=N)=O)c2)n1 +472697,COc1c(-c2nc(Nc3cccc(CS(C)(=N)=O)c3)ncn2)ccc(F)c1,386.10925,[M-H]-,30.0,val,COc1cc(F)ccc1-c1ncnc(Nc2cccc(CS(C)(=N)=O)c2)n1 +472698,COc1c(-c2nc(Nc3cccc(CS(C)(=N)=O)c3)ncn2)ccc(F)c1,386.10925,[M-H]-,20.0,val,COc1cc(F)ccc1-c1ncnc(Nc2cccc(CS(C)(=N)=O)c2)n1 +472699,COc1c(-c2nc(Nc3cccc(C[S@](C)(=N)=O)c3)ncn2)ccc(F)c1,386.10925,[M-H]-,20.0,val,COc1cc(F)ccc1-c1ncnc(Nc2cccc(C[S@](C)(=N)=O)c2)n1 +472700,COc1c(-c2nc(Nc3cccc(C[S@](C)(=N)=O)c3)ncn2)ccc(F)c1,386.10925,[M-H]-,20.0,val,COc1cc(F)ccc1-c1ncnc(Nc2cccc(C[S@](C)(=N)=O)c2)n1 +472701,COc1c(-c2nc(Nc3cccc(C[S@](C)(=N)=O)c3)ncn2)ccc(F)c1,386.10925,[M-H]-,30.0,val,COc1cc(F)ccc1-c1ncnc(Nc2cccc(C[S@](C)(=N)=O)c2)n1 +472702,COc1c(-c2nc(Nc3cccc(C[S@](C)(=N)=O)c3)ncn2)ccc(F)c1,386.10925,[M-H]-,60.0,val,COc1cc(F)ccc1-c1ncnc(Nc2cccc(C[S@](C)(=N)=O)c2)n1 +472703,COc1c(-c2nc(Nc3cccc(C[S@](C)(=N)=O)c3)ncn2)ccc(F)c1,386.10925,[M-H]-,20.0,val,COc1cc(F)ccc1-c1ncnc(Nc2cccc(C[S@](C)(=N)=O)c2)n1 +472704,COc1c(-c2nc(Nc3cccc(CS(C)(=N)=O)c3)ncn2)ccc(F)c1,388.1238,[M+H]+,20.0,val,COc1cc(F)ccc1-c1ncnc(Nc2cccc(CS(C)(=N)=O)c2)n1 +472705,COc1c(-c2nc(Nc3cccc(CS(C)(=N)=O)c3)ncn2)ccc(F)c1,388.1238,[M+H]+,20.0,val,COc1cc(F)ccc1-c1ncnc(Nc2cccc(CS(C)(=N)=O)c2)n1 +472706,COc1c(-c2nc(Nc3cccc(CS(C)(=N)=O)c3)ncn2)ccc(F)c1,388.1238,[M+H]+,60.0,val,COc1cc(F)ccc1-c1ncnc(Nc2cccc(CS(C)(=N)=O)c2)n1 +472707,COc1c(-c2nc(Nc3cccc(CS(C)(=N)=O)c3)ncn2)ccc(F)c1,388.1238,[M+H]+,30.0,val,COc1cc(F)ccc1-c1ncnc(Nc2cccc(CS(C)(=N)=O)c2)n1 +472708,COc1c(-c2nc(Nc3cccc(CS(C)(=N)=O)c3)ncn2)ccc(F)c1,388.1238,[M+H]+,20.0,val,COc1cc(F)ccc1-c1ncnc(Nc2cccc(CS(C)(=N)=O)c2)n1 +472709,COc1c(-c2nc(Nc3cccc(CS(C)(=N)=O)c3)ncn2)ccc(F)c1,388.1238,[M+H]+,60.0,val,COc1cc(F)ccc1-c1ncnc(Nc2cccc(CS(C)(=N)=O)c2)n1 +472710,COc1c(-c2nc(Nc3cccc(CS(C)(=N)=O)c3)ncn2)ccc(F)c1,388.1238,[M+H]+,30.0,val,COc1cc(F)ccc1-c1ncnc(Nc2cccc(CS(C)(=N)=O)c2)n1 +472711,COc1c(-c2nc(Nc3cccc(CS(C)(=N)=O)c3)ncn2)ccc(F)c1,388.1238,[M+H]+,20.0,val,COc1cc(F)ccc1-c1ncnc(Nc2cccc(CS(C)(=N)=O)c2)n1 +472712,COc1c(-c2nc(Nc3cccc(C[S@@](C)(=N)=O)c3)ncn2)ccc(F)c1,388.1238,[M+H]+,20.0,val,COc1cc(F)ccc1-c1ncnc(Nc2cccc(C[S@@](C)(=N)=O)c2)n1 +472713,COc1c(-c2nc(Nc3cccc(C[S@@](C)(=N)=O)c3)ncn2)ccc(F)c1,388.1238,[M+H]+,20.0,val,COc1cc(F)ccc1-c1ncnc(Nc2cccc(C[S@@](C)(=N)=O)c2)n1 +472714,COc1c(-c2nc(Nc3cccc(C[S@@](C)(=N)=O)c3)ncn2)ccc(F)c1,388.1238,[M+H]+,60.0,val,COc1cc(F)ccc1-c1ncnc(Nc2cccc(C[S@@](C)(=N)=O)c2)n1 +472715,COc1c(-c2nc(Nc3cccc(C[S@@](C)(=N)=O)c3)ncn2)ccc(F)c1,388.1238,[M+H]+,30.0,val,COc1cc(F)ccc1-c1ncnc(Nc2cccc(C[S@@](C)(=N)=O)c2)n1 +472716,COc1c(-c2nc(Nc3cccc(C[S@@](C)(=N)=O)c3)ncn2)ccc(F)c1,388.1238,[M+H]+,20.0,val,COc1cc(F)ccc1-c1ncnc(Nc2cccc(C[S@@](C)(=N)=O)c2)n1 +472717,COc1c(-c2nc(Nc3cccc(C[S@](C)(=N)=O)c3)ncn2)ccc(F)c1,388.1238,[M+H]+,20.0,val,COc1cc(F)ccc1-c1ncnc(Nc2cccc(C[S@](C)(=N)=O)c2)n1 +472718,COc1c(-c2nc(Nc3cccc(C[S@](C)(=N)=O)c3)ncn2)ccc(F)c1,388.1238,[M+H]+,20.0,val,COc1cc(F)ccc1-c1ncnc(Nc2cccc(C[S@](C)(=N)=O)c2)n1 +472719,COc1c(-c2nc(Nc3cccc(C[S@](C)(=N)=O)c3)ncn2)ccc(F)c1,388.1238,[M+H]+,60.0,val,COc1cc(F)ccc1-c1ncnc(Nc2cccc(C[S@](C)(=N)=O)c2)n1 +472720,COc1c(-c2nc(Nc3cccc(C[S@](C)(=N)=O)c3)ncn2)ccc(F)c1,388.1238,[M+H]+,30.0,val,COc1cc(F)ccc1-c1ncnc(Nc2cccc(C[S@](C)(=N)=O)c2)n1 +472721,COc1c(-c2nc(Nc3cccc(C[S@](C)(=N)=O)c3)ncn2)ccc(F)c1,388.1238,[M+H]+,20.0,val,COc1cc(F)ccc1-c1ncnc(Nc2cccc(C[S@](C)(=N)=O)c2)n1 +472722,COc1c(-c2nc(Nc3cccc(C[S@](C)(=N)=O)c3)ncn2)ccc(F)c1,388.1238,[M+H]+,60.0,val,COc1cc(F)ccc1-c1ncnc(Nc2cccc(C[S@](C)(=N)=O)c2)n1 +472723,COc1c(-c2nc(Nc3cccc(C[S@](C)(=N)=O)c3)ncn2)ccc(F)c1,388.1238,[M+H]+,30.0,val,COc1cc(F)ccc1-c1ncnc(Nc2cccc(C[S@](C)(=N)=O)c2)n1 +472724,COc1c(-c2nc(Nc3cccc(C[S@](C)(=N)=O)c3)ncn2)ccc(F)c1,388.1238,[M+H]+,20.0,val,COc1cc(F)ccc1-c1ncnc(Nc2cccc(C[S@](C)(=N)=O)c2)n1 +472725,O=C(CSc1nnc2ccc(-c3ccc(F)cc3)nn12)NCC1CCCO1,388.1238,[M+H]+,20.0,val,O=C(CSc1nnc2ccc(-c3ccc(F)cc3)nn12)NCC1CCCO1 +472726,O=C(CSc1nnc2ccc(-c3ccc(F)cc3)nn12)NCC1CCCO1,388.1238,[M+H]+,20.0,val,O=C(CSc1nnc2ccc(-c3ccc(F)cc3)nn12)NCC1CCCO1 +472727,O=C(CSc1nnc2ccc(-c3ccc(F)cc3)nn12)NCC1CCCO1,388.1238,[M+H]+,60.0,val,O=C(CSc1nnc2ccc(-c3ccc(F)cc3)nn12)NCC1CCCO1 +472728,O=C(CSc1nnc2ccc(-c3ccc(F)cc3)nn12)NCC1CCCO1,388.1238,[M+H]+,30.0,val,O=C(CSc1nnc2ccc(-c3ccc(F)cc3)nn12)NCC1CCCO1 +472729,O=C(CSc1nnc2ccc(-c3ccc(F)cc3)nn12)NCC1CCCO1,388.1238,[M+H]+,20.0,val,O=C(CSc1nnc2ccc(-c3ccc(F)cc3)nn12)NCC1CCCO1 +472730,O=C(CSc1nnc2ccc(-c3ccc(F)cc3)nn12)NCC1CCCO1,388.1238,[M+H]+,60.0,val,O=C(CSc1nnc2ccc(-c3ccc(F)cc3)nn12)NCC1CCCO1 +472731,O=C(CSc1nnc2ccc(-c3ccc(F)cc3)nn12)NCC1CCCO1,388.1238,[M+H]+,30.0,val,O=C(CSc1nnc2ccc(-c3ccc(F)cc3)nn12)NCC1CCCO1 +472732,O=C(CSc1nnc2ccc(-c3ccc(F)cc3)nn12)NCC1CCCO1,388.1238,[M+H]+,20.0,val,O=C(CSc1nnc2ccc(-c3ccc(F)cc3)nn12)NCC1CCCO1 +472733,Fc1ccc(COc2ccccc2C(=S)N2CCCC2)cc1,316.11659,[M+H]+,20.0,val,Fc1ccc(COc2ccccc2C(=S)N2CCCC2)cc1 +472734,Fc1ccc(COc2ccccc2C(=S)N2CCCC2)cc1,316.11659,[M+H]+,20.0,val,Fc1ccc(COc2ccccc2C(=S)N2CCCC2)cc1 +472735,Fc1ccc(COc2ccccc2C(=S)N2CCCC2)cc1,316.11659,[M+H]+,60.0,val,Fc1ccc(COc2ccccc2C(=S)N2CCCC2)cc1 +472736,Fc1ccc(COc2ccccc2C(=S)N2CCCC2)cc1,316.11659,[M+H]+,30.0,val,Fc1ccc(COc2ccccc2C(=S)N2CCCC2)cc1 +472737,Fc1ccc(COc2ccccc2C(=S)N2CCCC2)cc1,316.11659,[M+H]+,20.0,val,Fc1ccc(COc2ccccc2C(=S)N2CCCC2)cc1 +472738,Fc1ccc(COc2ccccc2C(=S)N2CCCC2)cc1,316.11659,[M+H]+,30.0,val,Fc1ccc(COc2ccccc2C(=S)N2CCCC2)cc1 +472739,Fc1ccc(COc2ccccc2C(=S)N2CCCC2)cc1,316.11659,[M+H]+,60.0,val,Fc1ccc(COc2ccccc2C(=S)N2CCCC2)cc1 +472740,Fc1ccc(COc2ccccc2C(=S)N2CCCC2)cc1,316.11659,[M+H]+,20.0,val,Fc1ccc(COc2ccccc2C(=S)N2CCCC2)cc1 +472741,CC1(C)Cc2c(CO1)sc(NC(=S)NC(=O)c1ccccc1)c2C(=O)O,389.06352,[M-H]-,20.0,val,CC1(C)Cc2c(sc(NC(=S)NC(=O)c3ccccc3)c2C(=O)O)CO1 +472742,CC1(C)Cc2c(CO1)sc(NC(=S)NC(=O)c1ccccc1)c2C(=O)O,389.06352,[M-H]-,20.0,val,CC1(C)Cc2c(sc(NC(=S)NC(=O)c3ccccc3)c2C(=O)O)CO1 +472743,CC1(C)Cc2c(CO1)sc(NC(=S)NC(=O)c1ccccc1)c2C(=O)O,389.06352,[M-H]-,60.0,val,CC1(C)Cc2c(sc(NC(=S)NC(=O)c3ccccc3)c2C(=O)O)CO1 +472744,CC1(C)Cc2c(CO1)sc(NC(=S)NC(=O)c1ccccc1)c2C(=O)O,389.06352,[M-H]-,30.0,val,CC1(C)Cc2c(sc(NC(=S)NC(=O)c3ccccc3)c2C(=O)O)CO1 +472745,CC1(C)Cc2c(CO1)sc(NC(=S)NC(=O)c1ccccc1)c2C(=O)O,389.06352,[M-H]-,20.0,val,CC1(C)Cc2c(sc(NC(=S)NC(=O)c3ccccc3)c2C(=O)O)CO1 +472746,Cc1ccc(S(=O)(=O)c2c(N3CCOCC3)oc(-c3cccs3)n2)cc1,391.07808,[M+H]+,20.0,val,Cc1ccc(S(=O)(=O)c2nc(-c3cccs3)oc2N2CCOCC2)cc1 +472747,Cc1ccc(S(=O)(=O)c2c(N3CCOCC3)oc(-c3cccs3)n2)cc1,391.07808,[M+H]+,20.0,val,Cc1ccc(S(=O)(=O)c2nc(-c3cccs3)oc2N2CCOCC2)cc1 +472748,Cc1ccc(S(=O)(=O)c2c(N3CCOCC3)oc(-c3cccs3)n2)cc1,391.07808,[M+H]+,60.0,val,Cc1ccc(S(=O)(=O)c2nc(-c3cccs3)oc2N2CCOCC2)cc1 +472749,Cc1ccc(S(=O)(=O)c2c(N3CCOCC3)oc(-c3cccs3)n2)cc1,391.07808,[M+H]+,15.0,val,Cc1ccc(S(=O)(=O)c2nc(-c3cccs3)oc2N2CCOCC2)cc1 +472750,Cc1ccc(S(=O)(=O)c2c(N3CCOCC3)oc(-c3cccs3)n2)cc1,391.07808,[M+H]+,20.0,val,Cc1ccc(S(=O)(=O)c2nc(-c3cccs3)oc2N2CCOCC2)cc1 +472751,O=C(NC(C(=O)O)c1cc2c(cc1)OCC2)c1noc2c1CCCC2,341.1143,[M-H]-,20.0,val,O=C(NC(C(=O)O)c1ccc2c(c1)CCO2)c1noc2c1CCCC2 +472752,O=C(NC(C(=O)O)c1cc2c(cc1)OCC2)c1noc2c1CCCC2,341.1143,[M-H]-,20.0,val,O=C(NC(C(=O)O)c1ccc2c(c1)CCO2)c1noc2c1CCCC2 +472753,O=C(NC(C(=O)O)c1cc2c(cc1)OCC2)c1noc2c1CCCC2,341.1143,[M-H]-,60.0,val,O=C(NC(C(=O)O)c1ccc2c(c1)CCO2)c1noc2c1CCCC2 +472754,O=C(NC(C(=O)O)c1cc2c(cc1)OCC2)c1noc2c1CCCC2,341.1143,[M-H]-,15.0,val,O=C(NC(C(=O)O)c1ccc2c(c1)CCO2)c1noc2c1CCCC2 +472755,O=C(NC(C(=O)O)c1cc2c(cc1)OCC2)c1noc2c1CCCC2,341.1143,[M-H]-,20.0,val,O=C(NC(C(=O)O)c1ccc2c(c1)CCO2)c1noc2c1CCCC2 +472756,O=C(NC(C(=O)O)c1cc2c(cc1)OCC2)c1noc2c1CCCC2,341.1143,[M-H]-,60.0,val,O=C(NC(C(=O)O)c1ccc2c(c1)CCO2)c1noc2c1CCCC2 +472757,O=C(NC(C(=O)O)c1cc2c(cc1)OCC2)c1noc2c1CCCC2,341.1143,[M-H]-,15.0,val,O=C(NC(C(=O)O)c1ccc2c(c1)CCO2)c1noc2c1CCCC2 +472758,O=C(NC(C(=O)O)c1cc2c(cc1)OCC2)c1noc2c1CCCC2,341.1143,[M-H]-,20.0,val,O=C(NC(C(=O)O)c1ccc2c(c1)CCO2)c1noc2c1CCCC2 +472759,O=C(NC(C(=O)O)c1cc2c(cc1)OCC2)c1noc2c1CCCC2,343.12885,[M+H]+,20.0,val,O=C(NC(C(=O)O)c1ccc2c(c1)CCO2)c1noc2c1CCCC2 +472760,O=C(NC(C(=O)O)c1cc2c(cc1)OCC2)c1noc2c1CCCC2,343.12885,[M+H]+,20.0,val,O=C(NC(C(=O)O)c1ccc2c(c1)CCO2)c1noc2c1CCCC2 +472761,O=C(NC(C(=O)O)c1cc2c(cc1)OCC2)c1noc2c1CCCC2,343.12885,[M+H]+,60.0,val,O=C(NC(C(=O)O)c1ccc2c(c1)CCO2)c1noc2c1CCCC2 +472762,O=C(NC(C(=O)O)c1cc2c(cc1)OCC2)c1noc2c1CCCC2,343.12885,[M+H]+,30.0,val,O=C(NC(C(=O)O)c1ccc2c(c1)CCO2)c1noc2c1CCCC2 +472763,O=C(NC(C(=O)O)c1cc2c(cc1)OCC2)c1noc2c1CCCC2,343.12885,[M+H]+,20.0,val,O=C(NC(C(=O)O)c1ccc2c(c1)CCO2)c1noc2c1CCCC2 +472764,CCOC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1,341.1143,[M-H]-,20.0,val,CCOC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1 +472765,CCOC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1,341.1143,[M-H]-,20.0,val,CCOC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1 +472766,CCOC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1,341.1143,[M-H]-,60.0,val,CCOC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1 +472767,CCOC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1,341.1143,[M-H]-,15.0,val,CCOC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1 +472768,CCOC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1,341.1143,[M-H]-,20.0,val,CCOC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1 +472769,CCOC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1,377.09097,[M+Cl]-,20.0,val,CCOC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1 +472770,CCOC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1,377.09097,[M+Cl]-,20.0,val,CCOC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1 +472771,CCOC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1,377.09097,[M+Cl]-,60.0,val,CCOC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1 +472772,CCOC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1,377.09097,[M+Cl]-,15.0,val,CCOC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1 +472773,CCOC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1,377.09097,[M+Cl]-,20.0,val,CCOC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1 +472774,CCOC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1,387.11977,[M+FA]-,20.0,val,CCOC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1 +472775,CCOC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1,387.11977,[M+FA]-,20.0,val,CCOC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1 +472776,CCOC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1,387.11977,[M+FA]-,60.0,val,CCOC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1 +472777,CCOC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1,387.11977,[M+FA]-,15.0,val,CCOC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1 +472778,CCOC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1,387.11977,[M+FA]-,20.0,val,CCOC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1 +472779,CCOC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1,343.12885,[M+H]+,20.0,val,CCOC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1 +472780,CCOC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1,343.12885,[M+H]+,20.0,val,CCOC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1 +472781,CCOC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1,343.12885,[M+H]+,60.0,val,CCOC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1 +472782,CCOC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1,343.12885,[M+H]+,15.0,val,CCOC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1 +472783,CCOC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1,343.12885,[M+H]+,20.0,val,CCOC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1 +472784,Cc1cc(OC2CN(C(=O)c3ccc4c(c3)OCO4)C2)cc(=O)n1C,343.12885,[M+H]+,20.0,val,Cc1cc(OC2CN(C(=O)c3ccc4c(c3)OCO4)C2)cc(=O)n1C +472785,Cc1cc(OC2CN(C(=O)c3ccc4c(c3)OCO4)C2)cc(=O)n1C,343.12885,[M+H]+,20.0,val,Cc1cc(OC2CN(C(=O)c3ccc4c(c3)OCO4)C2)cc(=O)n1C +472786,Cc1cc(OC2CN(C(=O)c3ccc4c(c3)OCO4)C2)cc(=O)n1C,343.12885,[M+H]+,60.0,val,Cc1cc(OC2CN(C(=O)c3ccc4c(c3)OCO4)C2)cc(=O)n1C +472787,Cc1cc(OC2CN(C(=O)c3ccc4c(c3)OCO4)C2)cc(=O)n1C,343.12885,[M+H]+,30.0,val,Cc1cc(OC2CN(C(=O)c3ccc4c(c3)OCO4)C2)cc(=O)n1C +472788,Cc1cc(OC2CN(C(=O)c3ccc4c(c3)OCO4)C2)cc(=O)n1C,343.12885,[M+H]+,20.0,val,Cc1cc(OC2CN(C(=O)c3ccc4c(c3)OCO4)C2)cc(=O)n1C +472789,Cc1cc(OC2CN(C(=O)c3ccc4c(c3)OCO4)C2)cc(=O)n1C,343.12885,[M+H]+,60.0,val,Cc1cc(OC2CN(C(=O)c3ccc4c(c3)OCO4)C2)cc(=O)n1C +472790,Cc1cc(OC2CN(C(=O)c3ccc4c(c3)OCO4)C2)cc(=O)n1C,343.12885,[M+H]+,30.0,val,Cc1cc(OC2CN(C(=O)c3ccc4c(c3)OCO4)C2)cc(=O)n1C +472791,Cc1cc(OC2CN(C(=O)c3ccc4c(c3)OCO4)C2)cc(=O)n1C,343.12885,[M+H]+,20.0,val,Cc1cc(OC2CN(C(=O)c3ccc4c(c3)OCO4)C2)cc(=O)n1C +472792,COC(=O)c1ccccc1NC(=O)c1ccnc(OC2CCOC2)c1,343.12885,[M+H]+,20.0,val,COC(=O)c1ccccc1NC(=O)c1ccnc(OC2CCOC2)c1 +472793,COC(=O)c1ccccc1NC(=O)c1ccnc(OC2CCOC2)c1,343.12885,[M+H]+,20.0,val,COC(=O)c1ccccc1NC(=O)c1ccnc(OC2CCOC2)c1 +472794,COC(=O)c1ccccc1NC(=O)c1ccnc(OC2CCOC2)c1,343.12885,[M+H]+,60.0,val,COC(=O)c1ccccc1NC(=O)c1ccnc(OC2CCOC2)c1 +472795,COC(=O)c1ccccc1NC(=O)c1ccnc(OC2CCOC2)c1,343.12885,[M+H]+,30.0,val,COC(=O)c1ccccc1NC(=O)c1ccnc(OC2CCOC2)c1 +472796,COC(=O)c1ccccc1NC(=O)c1ccnc(OC2CCOC2)c1,343.12885,[M+H]+,20.0,val,COC(=O)c1ccccc1NC(=O)c1ccnc(OC2CCOC2)c1 +472797,CCOC(=O)C1=C(N)OC(C)=C(C(C)=O)C12C(=O)Nc1ccccc12,343.12885,[M+H]+,20.0,val,CCOC(=O)C1=C(N)OC(C)=C(C(C)=O)C12C(=O)Nc1ccccc12 +472798,CCOC(=O)C1=C(N)OC(C)=C(C(C)=O)C12C(=O)Nc1ccccc12,343.12885,[M+H]+,20.0,val,CCOC(=O)C1=C(N)OC(C)=C(C(C)=O)C12C(=O)Nc1ccccc12 +472799,CCOC(=O)C1=C(N)OC(C)=C(C(C)=O)C12C(=O)Nc1ccccc12,343.12885,[M+H]+,60.0,val,CCOC(=O)C1=C(N)OC(C)=C(C(C)=O)C12C(=O)Nc1ccccc12 +472800,CCOC(=O)C1=C(N)OC(C)=C(C(C)=O)C12C(=O)Nc1ccccc12,343.12885,[M+H]+,15.0,val,CCOC(=O)C1=C(N)OC(C)=C(C(C)=O)C12C(=O)Nc1ccccc12 +472801,CCOC(=O)C1=C(N)OC(C)=C(C(C)=O)C12C(=O)Nc1ccccc12,343.12885,[M+H]+,20.0,val,CCOC(=O)C1=C(N)OC(C)=C(C(C)=O)C12C(=O)Nc1ccccc12 +472802,O=C(c1ccc2c(c1)OCO2)N1C[C@H]2C[C@@H]1CC2NS(=O)(=O)c1cccs1,405.05844,[M-H]-,20.0,val,O=C(c1ccc2c(c1)OCO2)N1C[C@H]2C[C@@H]1CC2NS(=O)(=O)c1cccs1 +472803,O=C(c1ccc2c(c1)OCO2)N1C[C@H]2C[C@@H]1CC2NS(=O)(=O)c1cccs1,405.05844,[M-H]-,20.0,val,O=C(c1ccc2c(c1)OCO2)N1C[C@H]2C[C@@H]1CC2NS(=O)(=O)c1cccs1 +472804,O=C(c1ccc2c(c1)OCO2)N1C[C@H]2C[C@@H]1CC2NS(=O)(=O)c1cccs1,405.05844,[M-H]-,60.0,val,O=C(c1ccc2c(c1)OCO2)N1C[C@H]2C[C@@H]1CC2NS(=O)(=O)c1cccs1 +472805,O=C(c1ccc2c(c1)OCO2)N1C[C@H]2C[C@@H]1CC2NS(=O)(=O)c1cccs1,405.05844,[M-H]-,20.0,val,O=C(c1ccc2c(c1)OCO2)N1C[C@H]2C[C@@H]1CC2NS(=O)(=O)c1cccs1 +472806,O=C(c1ccc2c(c1)OCO2)N1C[C@H]2C[C@@H]1CC2NS(=O)(=O)c1cccs1,405.05844,[M-H]-,60.0,val,O=C(c1ccc2c(c1)OCO2)N1C[C@H]2C[C@@H]1CC2NS(=O)(=O)c1cccs1 +472807,O=C(c1ccc2c(c1)OCO2)N1C[C@H]2C[C@@H]1CC2NS(=O)(=O)c1cccs1,405.05844,[M-H]-,20.0,val,O=C(c1ccc2c(c1)OCO2)N1C[C@H]2C[C@@H]1CC2NS(=O)(=O)c1cccs1 +472808,O=C(c1ccc2c(c1)OCO2)N1C[C@H]2C[C@@H]1CC2NS(=O)(=O)c1cccs1,407.07299,[M+H]+,20.0,val,O=C(c1ccc2c(c1)OCO2)N1C[C@H]2C[C@@H]1CC2NS(=O)(=O)c1cccs1 +472809,O=C(c1ccc2c(c1)OCO2)N1C[C@H]2C[C@@H]1CC2NS(=O)(=O)c1cccs1,407.07299,[M+H]+,20.0,val,O=C(c1ccc2c(c1)OCO2)N1C[C@H]2C[C@@H]1CC2NS(=O)(=O)c1cccs1 +472810,O=C(c1ccc2c(c1)OCO2)N1C[C@H]2C[C@@H]1CC2NS(=O)(=O)c1cccs1,407.07299,[M+H]+,60.0,val,O=C(c1ccc2c(c1)OCO2)N1C[C@H]2C[C@@H]1CC2NS(=O)(=O)c1cccs1 +472811,O=C(c1ccc2c(c1)OCO2)N1C[C@H]2C[C@@H]1CC2NS(=O)(=O)c1cccs1,407.07299,[M+H]+,30.0,val,O=C(c1ccc2c(c1)OCO2)N1C[C@H]2C[C@@H]1CC2NS(=O)(=O)c1cccs1 +472812,O=C(c1ccc2c(c1)OCO2)N1C[C@H]2C[C@@H]1CC2NS(=O)(=O)c1cccs1,407.07299,[M+H]+,20.0,val,O=C(c1ccc2c(c1)OCO2)N1C[C@H]2C[C@@H]1CC2NS(=O)(=O)c1cccs1 +472813,CN(Cc1ccccn1)C(=O)CCc1nc2ccccc2c(=O)[nH]1,321.1357,[M-H]-,20.0,val,CN(Cc1ccccn1)C(=O)CCc1nc2ccccc2c(=O)[nH]1 +472814,CN(Cc1ccccn1)C(=O)CCc1nc2ccccc2c(=O)[nH]1,321.1357,[M-H]-,20.0,val,CN(Cc1ccccn1)C(=O)CCc1nc2ccccc2c(=O)[nH]1 +472815,CN(Cc1ccccn1)C(=O)CCc1nc2ccccc2c(=O)[nH]1,321.1357,[M-H]-,60.0,val,CN(Cc1ccccn1)C(=O)CCc1nc2ccccc2c(=O)[nH]1 +472816,CN(Cc1ccccn1)C(=O)CCc1nc2ccccc2c(=O)[nH]1,321.1357,[M-H]-,30.0,val,CN(Cc1ccccn1)C(=O)CCc1nc2ccccc2c(=O)[nH]1 +472817,CN(Cc1ccccn1)C(=O)CCc1nc2ccccc2c(=O)[nH]1,321.1357,[M-H]-,20.0,val,CN(Cc1ccccn1)C(=O)CCc1nc2ccccc2c(=O)[nH]1 +472818,Cc1c(NC(=O)CNC(=O)c2cc3c(cc2)[nH]nc3)c(C)ccc1,321.1357,[M-H]-,20.0,val,Cc1cccc(C)c1NC(=O)CNC(=O)c1ccc2[nH]ncc2c1 +472819,Cc1c(NC(=O)CNC(=O)c2cc3c(cc2)[nH]nc3)c(C)ccc1,321.1357,[M-H]-,20.0,val,Cc1cccc(C)c1NC(=O)CNC(=O)c1ccc2[nH]ncc2c1 +472820,Cc1c(NC(=O)CNC(=O)c2cc3c(cc2)[nH]nc3)c(C)ccc1,321.1357,[M-H]-,60.0,val,Cc1cccc(C)c1NC(=O)CNC(=O)c1ccc2[nH]ncc2c1 +472821,Cc1c(NC(=O)CNC(=O)c2cc3c(cc2)[nH]nc3)c(C)ccc1,321.1357,[M-H]-,20.0,val,Cc1cccc(C)c1NC(=O)CNC(=O)c1ccc2[nH]ncc2c1 +472822,Cc1c(NC(=O)CNC(=O)c2cc3c(cc2)[nH]nc3)c(C)ccc1,321.1357,[M-H]-,45.0,val,Cc1cccc(C)c1NC(=O)CNC(=O)c1ccc2[nH]ncc2c1 +472823,Cc1c(NC(=O)CNC(=O)c2cc3c(cc2)[nH]nc3)c(C)ccc1,321.1357,[M-H]-,60.0,val,Cc1cccc(C)c1NC(=O)CNC(=O)c1ccc2[nH]ncc2c1 +472824,Cc1c(NC(=O)CNC(=O)c2cc3c(cc2)[nH]nc3)c(C)ccc1,321.1357,[M-H]-,20.0,val,Cc1cccc(C)c1NC(=O)CNC(=O)c1ccc2[nH]ncc2c1 +472825,Cc1c(NC(=O)CNC(=O)c2cc3c(cc2)[nH]nc3)c(C)ccc1,321.1357,[M-H]-,45.0,val,Cc1cccc(C)c1NC(=O)CNC(=O)c1ccc2[nH]ncc2c1 +472826,Cc1c(NC(=O)CNC(=O)c2cc3c(cc2)[nH]nc3)c(C)ccc1,357.11238,[M+Cl]-,20.0,val,Cc1cccc(C)c1NC(=O)CNC(=O)c1ccc2[nH]ncc2c1 +472827,Cc1c(NC(=O)CNC(=O)c2cc3c(cc2)[nH]nc3)c(C)ccc1,357.11238,[M+Cl]-,20.0,val,Cc1cccc(C)c1NC(=O)CNC(=O)c1ccc2[nH]ncc2c1 +472828,Cc1c(NC(=O)CNC(=O)c2cc3c(cc2)[nH]nc3)c(C)ccc1,357.11238,[M+Cl]-,60.0,val,Cc1cccc(C)c1NC(=O)CNC(=O)c1ccc2[nH]ncc2c1 +472829,Cc1c(NC(=O)CNC(=O)c2cc3c(cc2)[nH]nc3)c(C)ccc1,357.11238,[M+Cl]-,15.0,val,Cc1cccc(C)c1NC(=O)CNC(=O)c1ccc2[nH]ncc2c1 +472830,Cc1c(NC(=O)CNC(=O)c2cc3c(cc2)[nH]nc3)c(C)ccc1,367.14118,[M+FA]-,20.0,val,Cc1cccc(C)c1NC(=O)CNC(=O)c1ccc2[nH]ncc2c1 +472831,Cc1c(NC(=O)CNC(=O)c2cc3c(cc2)[nH]nc3)c(C)ccc1,367.14118,[M+FA]-,20.0,val,Cc1cccc(C)c1NC(=O)CNC(=O)c1ccc2[nH]ncc2c1 +472832,Cc1c(NC(=O)CNC(=O)c2cc3c(cc2)[nH]nc3)c(C)ccc1,367.14118,[M+FA]-,60.0,val,Cc1cccc(C)c1NC(=O)CNC(=O)c1ccc2[nH]ncc2c1 +472833,Cc1c(NC(=O)CNC(=O)c2cc3c(cc2)[nH]nc3)c(C)ccc1,367.14118,[M+FA]-,15.0,val,Cc1cccc(C)c1NC(=O)CNC(=O)c1ccc2[nH]ncc2c1 +472834,Cc1c(NC(=O)CNC(=O)c2cc3c(cc2)[nH]nc3)c(C)ccc1,367.14118,[M+FA]-,20.0,val,Cc1cccc(C)c1NC(=O)CNC(=O)c1ccc2[nH]ncc2c1 +472835,Cc1c(C)oc(C(=O)N2CCc3c(nc[nH]3)C2c2cnccc2)c1,321.1357,[M-H]-,20.0,val,Cc1cc(C(=O)N2CCc3[nH]cnc3C2c2cccnc2)oc1C +472836,Cc1c(C)oc(C(=O)N2CCc3c(nc[nH]3)C2c2cnccc2)c1,321.1357,[M-H]-,20.0,val,Cc1cc(C(=O)N2CCc3[nH]cnc3C2c2cccnc2)oc1C +472837,Cc1c(C)oc(C(=O)N2CCc3c(nc[nH]3)C2c2cnccc2)c1,321.1357,[M-H]-,60.0,val,Cc1cc(C(=O)N2CCc3[nH]cnc3C2c2cccnc2)oc1C +472838,Cc1c(C)oc(C(=O)N2CCc3c(nc[nH]3)C2c2cnccc2)c1,321.1357,[M-H]-,30.0,val,Cc1cc(C(=O)N2CCc3[nH]cnc3C2c2cccnc2)oc1C +472839,Cc1c(C)oc(C(=O)N2CCc3c(nc[nH]3)C2c2cnccc2)c1,321.1357,[M-H]-,20.0,val,Cc1cc(C(=O)N2CCc3[nH]cnc3C2c2cccnc2)oc1C +472840,Cc1c(C)oc(C(=O)N2CCc3c(nc[nH]3)C2c2cnccc2)c1,367.14118,[M+FA]-,20.0,val,Cc1cc(C(=O)N2CCc3[nH]cnc3C2c2cccnc2)oc1C +472841,Cc1c(C)oc(C(=O)N2CCc3c(nc[nH]3)C2c2cnccc2)c1,367.14118,[M+FA]-,20.0,val,Cc1cc(C(=O)N2CCc3[nH]cnc3C2c2cccnc2)oc1C +472842,Cc1c(C)oc(C(=O)N2CCc3c(nc[nH]3)C2c2cnccc2)c1,367.14118,[M+FA]-,60.0,val,Cc1cc(C(=O)N2CCc3[nH]cnc3C2c2cccnc2)oc1C +472843,Cc1c(C)oc(C(=O)N2CCc3c(nc[nH]3)C2c2cnccc2)c1,367.14118,[M+FA]-,15.0,val,Cc1cc(C(=O)N2CCc3[nH]cnc3C2c2cccnc2)oc1C +472844,Cc1c(C)oc(C(=O)N2CCc3c(nc[nH]3)C2c2cnccc2)c1,367.14118,[M+FA]-,20.0,val,Cc1cc(C(=O)N2CCc3[nH]cnc3C2c2cccnc2)oc1C +472845,Cc1nn2cc(C(=O)N3CCC(c4ccccc4)C3)c(=O)[nH]c2c1,321.1357,[M-H]-,20.0,val,Cc1cc2[nH]c(=O)c(C(=O)N3CCC(c4ccccc4)C3)cn2n1 +472846,Cc1nn2cc(C(=O)N3CCC(c4ccccc4)C3)c(=O)[nH]c2c1,321.1357,[M-H]-,20.0,val,Cc1cc2[nH]c(=O)c(C(=O)N3CCC(c4ccccc4)C3)cn2n1 +472847,Cc1nn2cc(C(=O)N3CCC(c4ccccc4)C3)c(=O)[nH]c2c1,321.1357,[M-H]-,60.0,val,Cc1cc2[nH]c(=O)c(C(=O)N3CCC(c4ccccc4)C3)cn2n1 +472848,Cc1nn2cc(C(=O)N3CCC(c4ccccc4)C3)c(=O)[nH]c2c1,321.1357,[M-H]-,20.0,val,Cc1cc2[nH]c(=O)c(C(=O)N3CCC(c4ccccc4)C3)cn2n1 +472849,Cc1nn2cc(C(=O)N3CCC(c4ccccc4)C3)c(=O)[nH]c2c1,321.1357,[M-H]-,60.0,val,Cc1cc2[nH]c(=O)c(C(=O)N3CCC(c4ccccc4)C3)cn2n1 +472850,Cc1nn2cc(C(=O)N3CCC(c4ccccc4)C3)c(=O)[nH]c2c1,321.1357,[M-H]-,20.0,val,Cc1cc2[nH]c(=O)c(C(=O)N3CCC(c4ccccc4)C3)cn2n1 +472851,Cc1c(C)oc(C(=O)N2CCc3c(nc[nH]3)C2c2cnccc2)c1,323.15025,[M+H]+,20.0,val,Cc1cc(C(=O)N2CCc3[nH]cnc3C2c2cccnc2)oc1C +472852,Cc1c(C)oc(C(=O)N2CCc3c(nc[nH]3)C2c2cnccc2)c1,323.15025,[M+H]+,20.0,val,Cc1cc(C(=O)N2CCc3[nH]cnc3C2c2cccnc2)oc1C +472853,Cc1c(C)oc(C(=O)N2CCc3c(nc[nH]3)C2c2cnccc2)c1,323.15025,[M+H]+,30.0,val,Cc1cc(C(=O)N2CCc3[nH]cnc3C2c2cccnc2)oc1C +472854,Cc1c(C)oc(C(=O)N2CCc3c(nc[nH]3)C2c2cnccc2)c1,323.15025,[M+H]+,60.0,val,Cc1cc(C(=O)N2CCc3[nH]cnc3C2c2cccnc2)oc1C +472855,Cc1c(C)oc(C(=O)N2CCc3c(nc[nH]3)C2c2cnccc2)c1,323.15025,[M+H]+,15.0,val,Cc1cc(C(=O)N2CCc3[nH]cnc3C2c2cccnc2)oc1C +472856,Cc1c(C)oc(C(=O)N2CCc3c(nc[nH]3)C2c2cnccc2)c1,323.15025,[M+H]+,20.0,val,Cc1cc(C(=O)N2CCc3[nH]cnc3C2c2cccnc2)oc1C +472857,Cc1c(C)oc(C(=O)N2CCc3c(nc[nH]3)C2c2cnccc2)c1,323.15025,[M+H]+,60.0,val,Cc1cc(C(=O)N2CCc3[nH]cnc3C2c2cccnc2)oc1C +472858,Cc1c(C)oc(C(=O)N2CCc3c(nc[nH]3)C2c2cnccc2)c1,323.15025,[M+H]+,20.0,val,Cc1cc(C(=O)N2CCc3[nH]cnc3C2c2cccnc2)oc1C +472859,CN(C(=O)c1cc(=O)[nH]c2c1n(C)cn2)C1Cc2ccccc2C1,323.15025,[M+H]+,20.0,val,CN(C(=O)c1cc(=O)[nH]c2ncn(C)c12)C1Cc2ccccc2C1 +472860,CN(C(=O)c1cc(=O)[nH]c2c1n(C)cn2)C1Cc2ccccc2C1,323.15025,[M+H]+,20.0,val,CN(C(=O)c1cc(=O)[nH]c2ncn(C)c12)C1Cc2ccccc2C1 +472861,CN(C(=O)c1cc(=O)[nH]c2c1n(C)cn2)C1Cc2ccccc2C1,323.15025,[M+H]+,60.0,val,CN(C(=O)c1cc(=O)[nH]c2ncn(C)c12)C1Cc2ccccc2C1 +472862,CN(C(=O)c1cc(=O)[nH]c2c1n(C)cn2)C1Cc2ccccc2C1,323.15025,[M+H]+,15.0,val,CN(C(=O)c1cc(=O)[nH]c2ncn(C)c12)C1Cc2ccccc2C1 +472863,CN(C(=O)c1cc(=O)[nH]c2c1n(C)cn2)C1Cc2ccccc2C1,323.15025,[M+H]+,20.0,val,CN(C(=O)c1cc(=O)[nH]c2ncn(C)c12)C1Cc2ccccc2C1 +472864,CN(C(=O)c1cc(=O)[nH]c2c1n(C)cn2)C1Cc2ccccc2C1,323.15025,[M+H]+,45.0,val,CN(C(=O)c1cc(=O)[nH]c2ncn(C)c12)C1Cc2ccccc2C1 +472865,CN(C(=O)c1cc(=O)[nH]c2c1n(C)cn2)C1Cc2ccccc2C1,323.15025,[M+H]+,60.0,val,CN(C(=O)c1cc(=O)[nH]c2ncn(C)c12)C1Cc2ccccc2C1 +472866,CN(C(=O)c1cc(=O)[nH]c2c1n(C)cn2)C1Cc2ccccc2C1,323.15025,[M+H]+,20.0,val,CN(C(=O)c1cc(=O)[nH]c2ncn(C)c12)C1Cc2ccccc2C1 +472867,Cc1c(NC(=O)CNC(=O)c2cc3c(cc2)[nH]nc3)c(C)ccc1,323.15025,[M+H]+,20.0,val,Cc1cccc(C)c1NC(=O)CNC(=O)c1ccc2[nH]ncc2c1 +472868,Cc1c(NC(=O)CNC(=O)c2cc3c(cc2)[nH]nc3)c(C)ccc1,323.15025,[M+H]+,20.0,val,Cc1cccc(C)c1NC(=O)CNC(=O)c1ccc2[nH]ncc2c1 +472869,Cc1c(NC(=O)CNC(=O)c2cc3c(cc2)[nH]nc3)c(C)ccc1,323.15025,[M+H]+,60.0,val,Cc1cccc(C)c1NC(=O)CNC(=O)c1ccc2[nH]ncc2c1 +472870,Cc1c(NC(=O)CNC(=O)c2cc3c(cc2)[nH]nc3)c(C)ccc1,323.15025,[M+H]+,15.0,val,Cc1cccc(C)c1NC(=O)CNC(=O)c1ccc2[nH]ncc2c1 +472871,Cc1c(NC(=O)CNC(=O)c2cc3c(cc2)[nH]nc3)c(C)ccc1,323.15025,[M+H]+,20.0,val,Cc1cccc(C)c1NC(=O)CNC(=O)c1ccc2[nH]ncc2c1 +472872,CN(Cc1ccccn1)C(=O)CCc1nc2ccccc2c(=O)[nH]1,323.15025,[M+H]+,20.0,val,CN(Cc1ccccn1)C(=O)CCc1nc2ccccc2c(=O)[nH]1 +472873,CN(Cc1ccccn1)C(=O)CCc1nc2ccccc2c(=O)[nH]1,323.15025,[M+H]+,20.0,val,CN(Cc1ccccn1)C(=O)CCc1nc2ccccc2c(=O)[nH]1 +472874,CN(Cc1ccccn1)C(=O)CCc1nc2ccccc2c(=O)[nH]1,323.15025,[M+H]+,60.0,val,CN(Cc1ccccn1)C(=O)CCc1nc2ccccc2c(=O)[nH]1 +472875,CN(Cc1ccccn1)C(=O)CCc1nc2ccccc2c(=O)[nH]1,323.15025,[M+H]+,15.0,val,CN(Cc1ccccn1)C(=O)CCc1nc2ccccc2c(=O)[nH]1 +472876,CN(Cc1ccccn1)C(=O)CCc1nc2ccccc2c(=O)[nH]1,323.15025,[M+H]+,20.0,val,CN(Cc1ccccn1)C(=O)CCc1nc2ccccc2c(=O)[nH]1 +472877,CN(Cc1ccccn1)C(=O)CCc1nc2ccccc2c(=O)[nH]1,323.15025,[M+H]+,60.0,val,CN(Cc1ccccn1)C(=O)CCc1nc2ccccc2c(=O)[nH]1 +472878,CN(Cc1ccccn1)C(=O)CCc1nc2ccccc2c(=O)[nH]1,323.15025,[M+H]+,15.0,val,CN(Cc1ccccn1)C(=O)CCc1nc2ccccc2c(=O)[nH]1 +472879,CN(Cc1ccccn1)C(=O)CCc1nc2ccccc2c(=O)[nH]1,323.15025,[M+H]+,20.0,val,CN(Cc1ccccn1)C(=O)CCc1nc2ccccc2c(=O)[nH]1 +472880,Cn1nc2CCCc2c1C(=O)N(Cc1ccco1)c1ccccn1,323.15025,[M+H]+,20.0,val,Cn1nc2c(c1C(=O)N(Cc1ccco1)c1ccccn1)CCC2 +472881,Cn1nc2CCCc2c1C(=O)N(Cc1ccco1)c1ccccn1,323.15025,[M+H]+,20.0,val,Cn1nc2c(c1C(=O)N(Cc1ccco1)c1ccccn1)CCC2 +472882,Cn1nc2CCCc2c1C(=O)N(Cc1ccco1)c1ccccn1,323.15025,[M+H]+,60.0,val,Cn1nc2c(c1C(=O)N(Cc1ccco1)c1ccccn1)CCC2 +472883,Cn1nc2CCCc2c1C(=O)N(Cc1ccco1)c1ccccn1,323.15025,[M+H]+,30.0,val,Cn1nc2c(c1C(=O)N(Cc1ccco1)c1ccccn1)CCC2 +472884,Cn1nc2CCCc2c1C(=O)N(Cc1ccco1)c1ccccn1,323.15025,[M+H]+,20.0,val,Cn1nc2c(c1C(=O)N(Cc1ccco1)c1ccccn1)CCC2 +472885,Cn1nc2CCCc2c1C(=O)N(Cc1ccco1)c1ccccn1,323.15025,[M+H]+,60.0,val,Cn1nc2c(c1C(=O)N(Cc1ccco1)c1ccccn1)CCC2 +472886,Cn1nc2CCCc2c1C(=O)N(Cc1ccco1)c1ccccn1,323.15025,[M+H]+,30.0,val,Cn1nc2c(c1C(=O)N(Cc1ccco1)c1ccccn1)CCC2 +472887,Cn1nc2CCCc2c1C(=O)N(Cc1ccco1)c1ccccn1,323.15025,[M+H]+,20.0,val,Cn1nc2c(c1C(=O)N(Cc1ccco1)c1ccccn1)CCC2 +472888,Cc1nn2cc(C(=O)N3CCC(c4ccccc4)C3)c(=O)[nH]c2c1,323.15025,[M+H]+,20.0,val,Cc1cc2[nH]c(=O)c(C(=O)N3CCC(c4ccccc4)C3)cn2n1 +472889,Cc1nn2cc(C(=O)N3CCC(c4ccccc4)C3)c(=O)[nH]c2c1,323.15025,[M+H]+,20.0,val,Cc1cc2[nH]c(=O)c(C(=O)N3CCC(c4ccccc4)C3)cn2n1 +472890,Cc1nn2cc(C(=O)N3CCC(c4ccccc4)C3)c(=O)[nH]c2c1,323.15025,[M+H]+,60.0,val,Cc1cc2[nH]c(=O)c(C(=O)N3CCC(c4ccccc4)C3)cn2n1 +472891,Cc1nn2cc(C(=O)N3CCC(c4ccccc4)C3)c(=O)[nH]c2c1,323.15025,[M+H]+,30.0,val,Cc1cc2[nH]c(=O)c(C(=O)N3CCC(c4ccccc4)C3)cn2n1 +472892,Cc1nn2cc(C(=O)N3CCC(c4ccccc4)C3)c(=O)[nH]c2c1,323.15025,[M+H]+,20.0,val,Cc1cc2[nH]c(=O)c(C(=O)N3CCC(c4ccccc4)C3)cn2n1 +472893,Cc1nn2cc(C(=O)N3CCC(c4ccccc4)C3)c(=O)[nH]c2c1,323.15025,[M+H]+,60.0,val,Cc1cc2[nH]c(=O)c(C(=O)N3CCC(c4ccccc4)C3)cn2n1 +472894,Cc1nn2cc(C(=O)N3CCC(c4ccccc4)C3)c(=O)[nH]c2c1,323.15025,[M+H]+,30.0,val,Cc1cc2[nH]c(=O)c(C(=O)N3CCC(c4ccccc4)C3)cn2n1 +472895,Cc1nn2cc(C(=O)N3CCC(c4ccccc4)C3)c(=O)[nH]c2c1,323.15025,[M+H]+,20.0,val,Cc1cc2[nH]c(=O)c(C(=O)N3CCC(c4ccccc4)C3)cn2n1 +472896,CCCn1c(NC(=O)c2cccc(C(N)=O)c2)nc2ccccc21,321.1357,[M-H]-,20.0,val,CCCn1c(NC(=O)c2cccc(C(N)=O)c2)nc2ccccc21 +472897,CCCn1c(NC(=O)c2cccc(C(N)=O)c2)nc2ccccc21,321.1357,[M-H]-,20.0,val,CCCn1c(NC(=O)c2cccc(C(N)=O)c2)nc2ccccc21 +472898,CCCn1c(NC(=O)c2cccc(C(N)=O)c2)nc2ccccc21,321.1357,[M-H]-,60.0,val,CCCn1c(NC(=O)c2cccc(C(N)=O)c2)nc2ccccc21 +472899,CCCn1c(NC(=O)c2cccc(C(N)=O)c2)nc2ccccc21,321.1357,[M-H]-,20.0,val,CCCn1c(NC(=O)c2cccc(C(N)=O)c2)nc2ccccc21 +472900,CCCn1c(NC(=O)c2cccc(C(N)=O)c2)nc2ccccc21,321.1357,[M-H]-,45.0,val,CCCn1c(NC(=O)c2cccc(C(N)=O)c2)nc2ccccc21 +472901,CCCn1c(NC(=O)c2cccc(C(N)=O)c2)nc2ccccc21,323.15025,[M+H]+,20.0,val,CCCn1c(NC(=O)c2cccc(C(N)=O)c2)nc2ccccc21 +472902,CCCn1c(NC(=O)c2cccc(C(N)=O)c2)nc2ccccc21,323.15025,[M+H]+,20.0,val,CCCn1c(NC(=O)c2cccc(C(N)=O)c2)nc2ccccc21 +472903,CCCn1c(NC(=O)c2cccc(C(N)=O)c2)nc2ccccc21,323.15025,[M+H]+,60.0,val,CCCn1c(NC(=O)c2cccc(C(N)=O)c2)nc2ccccc21 +472904,CCCn1c(NC(=O)c2cccc(C(N)=O)c2)nc2ccccc21,323.15025,[M+H]+,20.0,val,CCCn1c(NC(=O)c2cccc(C(N)=O)c2)nc2ccccc21 +472905,CCCn1c(NC(=O)c2cccc(C(N)=O)c2)nc2ccccc21,323.15025,[M+H]+,45.0,val,CCCn1c(NC(=O)c2cccc(C(N)=O)c2)nc2ccccc21 +472906,CCCn1c(NC(=O)c2cccc(C(N)=O)c2)nc2ccccc21,323.15025,[M+H]+,60.0,val,CCCn1c(NC(=O)c2cccc(C(N)=O)c2)nc2ccccc21 +472907,CCCn1c(NC(=O)c2cccc(C(N)=O)c2)nc2ccccc21,323.15025,[M+H]+,20.0,val,CCCn1c(NC(=O)c2cccc(C(N)=O)c2)nc2ccccc21 +472908,CCCn1c(NC(=O)c2cccc(C(N)=O)c2)nc2ccccc21,323.15025,[M+H]+,45.0,val,CCCn1c(NC(=O)c2cccc(C(N)=O)c2)nc2ccccc21 +472909,COc1c2ccc(C(=O)N3CCCc4c3ccnc4)cc2nn1C,323.15025,[M+H]+,20.0,val,COc1c2ccc(C(=O)N3CCCc4cnccc43)cc2nn1C +472910,COc1c2ccc(C(=O)N3CCCc4c3ccnc4)cc2nn1C,323.15025,[M+H]+,20.0,val,COc1c2ccc(C(=O)N3CCCc4cnccc43)cc2nn1C +472911,COc1c2ccc(C(=O)N3CCCc4c3ccnc4)cc2nn1C,323.15025,[M+H]+,30.0,val,COc1c2ccc(C(=O)N3CCCc4cnccc43)cc2nn1C +472912,COc1c2ccc(C(=O)N3CCCc4c3ccnc4)cc2nn1C,323.15025,[M+H]+,60.0,val,COc1c2ccc(C(=O)N3CCCc4cnccc43)cc2nn1C +472913,COc1c2ccc(C(=O)N3CCCc4c3ccnc4)cc2nn1C,323.15025,[M+H]+,20.0,val,COc1c2ccc(C(=O)N3CCCc4cnccc43)cc2nn1C +472914,COc1c2ccc(C(=O)N3CCCc4c3ccnc4)cc2nn1C,323.15025,[M+H]+,45.0,val,COc1c2ccc(C(=O)N3CCCc4cnccc43)cc2nn1C +472915,COc1c2ccc(C(=O)N3CCCc4c3ccnc4)cc2nn1C,323.15025,[M+H]+,60.0,val,COc1c2ccc(C(=O)N3CCCc4cnccc43)cc2nn1C +472916,COc1c2ccc(C(=O)N3CCCc4c3ccnc4)cc2nn1C,323.15025,[M+H]+,20.0,val,COc1c2ccc(C(=O)N3CCCc4cnccc43)cc2nn1C +472917,O=C(c1cc2ccccc2[nH]1)N1CCCC(Oc2cnccn2)C1,321.1357,[M-H]-,20.0,val,O=C(c1cc2ccccc2[nH]1)N1CCCC(Oc2cnccn2)C1 +472918,O=C(c1cc2ccccc2[nH]1)N1CCCC(Oc2cnccn2)C1,321.1357,[M-H]-,20.0,val,O=C(c1cc2ccccc2[nH]1)N1CCCC(Oc2cnccn2)C1 +472919,O=C(c1cc2ccccc2[nH]1)N1CCCC(Oc2cnccn2)C1,321.1357,[M-H]-,60.0,val,O=C(c1cc2ccccc2[nH]1)N1CCCC(Oc2cnccn2)C1 +472920,O=C(c1cc2ccccc2[nH]1)N1CCCC(Oc2cnccn2)C1,321.1357,[M-H]-,15.0,val,O=C(c1cc2ccccc2[nH]1)N1CCCC(Oc2cnccn2)C1 +472921,O=C(c1cc2ccccc2[nH]1)N1CCCC(Oc2cnccn2)C1,321.1357,[M-H]-,20.0,val,O=C(c1cc2ccccc2[nH]1)N1CCCC(Oc2cnccn2)C1 +472922,COc1ccc2cc(C(=O)NC3CN(c4ccccn4)C3)[nH]c2c1,321.1357,[M-H]-,20.0,val,COc1ccc2cc(C(=O)NC3CN(c4ccccn4)C3)[nH]c2c1 +472923,COc1ccc2cc(C(=O)NC3CN(c4ccccn4)C3)[nH]c2c1,321.1357,[M-H]-,20.0,val,COc1ccc2cc(C(=O)NC3CN(c4ccccn4)C3)[nH]c2c1 +472924,COc1ccc2cc(C(=O)NC3CN(c4ccccn4)C3)[nH]c2c1,321.1357,[M-H]-,60.0,val,COc1ccc2cc(C(=O)NC3CN(c4ccccn4)C3)[nH]c2c1 +472925,COc1ccc2cc(C(=O)NC3CN(c4ccccn4)C3)[nH]c2c1,321.1357,[M-H]-,30.0,val,COc1ccc2cc(C(=O)NC3CN(c4ccccn4)C3)[nH]c2c1 +472926,COc1ccc2cc(C(=O)NC3CN(c4ccccn4)C3)[nH]c2c1,321.1357,[M-H]-,20.0,val,COc1ccc2cc(C(=O)NC3CN(c4ccccn4)C3)[nH]c2c1 +472927,COc1ccc2cc(C(=O)NC3CN(c4ccccn4)C3)[nH]c2c1,321.1357,[M-H]-,20.0,val,COc1ccc2cc(C(=O)NC3CN(c4ccccn4)C3)[nH]c2c1 +472928,COc1ccc2cc(C(=O)NC3CN(c4ccccn4)C3)[nH]c2c1,321.1357,[M-H]-,30.0,val,COc1ccc2cc(C(=O)NC3CN(c4ccccn4)C3)[nH]c2c1 +472929,COc1ccc2cc(C(=O)NC3CN(c4ccccn4)C3)[nH]c2c1,321.1357,[M-H]-,60.0,val,COc1ccc2cc(C(=O)NC3CN(c4ccccn4)C3)[nH]c2c1 +472930,COc1ccc2cc(C(=O)NC3CN(c4ccccn4)C3)[nH]c2c1,357.11238,[M+Cl]-,20.0,val,COc1ccc2cc(C(=O)NC3CN(c4ccccn4)C3)[nH]c2c1 +472931,COc1ccc2cc(C(=O)NC3CN(c4ccccn4)C3)[nH]c2c1,357.11238,[M+Cl]-,20.0,val,COc1ccc2cc(C(=O)NC3CN(c4ccccn4)C3)[nH]c2c1 +472932,COc1ccc2cc(C(=O)NC3CN(c4ccccn4)C3)[nH]c2c1,357.11238,[M+Cl]-,60.0,val,COc1ccc2cc(C(=O)NC3CN(c4ccccn4)C3)[nH]c2c1 +472933,COc1ccc2cc(C(=O)NC3CN(c4ccccn4)C3)[nH]c2c1,357.11238,[M+Cl]-,15.0,val,COc1ccc2cc(C(=O)NC3CN(c4ccccn4)C3)[nH]c2c1 +472934,COc1ccc2cc(C(=O)NC3CN(c4ccccn4)C3)[nH]c2c1,357.11238,[M+Cl]-,20.0,val,COc1ccc2cc(C(=O)NC3CN(c4ccccn4)C3)[nH]c2c1 +472935,COc1ccc2cc(C(=O)NC3CN(c4ccccn4)C3)[nH]c2c1,367.14118,[M+FA]-,15.0,val,COc1ccc2cc(C(=O)NC3CN(c4ccccn4)C3)[nH]c2c1 +472936,COc1ccc2cc(C(=O)NC3CN(c4ccccn4)C3)[nH]c2c1,367.14118,[M+FA]-,15.0,val,COc1ccc2cc(C(=O)NC3CN(c4ccccn4)C3)[nH]c2c1 +472937,COc1ccc2cc(C(=O)NC3CN(c4ccccn4)C3)[nH]c2c1,367.14118,[M+FA]-,20.0,val,COc1ccc2cc(C(=O)NC3CN(c4ccccn4)C3)[nH]c2c1 +472938,COc1ccc2cc(C(=O)NC3CN(c4ccccn4)C3)[nH]c2c1,367.14118,[M+FA]-,60.0,val,COc1ccc2cc(C(=O)NC3CN(c4ccccn4)C3)[nH]c2c1 +472939,COc1ccc2cc(C(=O)NC3CN(c4ccccn4)C3)[nH]c2c1,367.14118,[M+FA]-,15.0,val,COc1ccc2cc(C(=O)NC3CN(c4ccccn4)C3)[nH]c2c1 +472940,Cc1ccc(=O)n(CC2CN(C(=O)c3ccc4cc[nH]c4c3)C2)n1,321.1357,[M-H]-,20.0,val,Cc1ccc(=O)n(CC2CN(C(=O)c3ccc4cc[nH]c4c3)C2)n1 +472941,Cc1ccc(=O)n(CC2CN(C(=O)c3ccc4cc[nH]c4c3)C2)n1,321.1357,[M-H]-,20.0,val,Cc1ccc(=O)n(CC2CN(C(=O)c3ccc4cc[nH]c4c3)C2)n1 +472942,Cc1ccc(=O)n(CC2CN(C(=O)c3ccc4cc[nH]c4c3)C2)n1,321.1357,[M-H]-,45.0,val,Cc1ccc(=O)n(CC2CN(C(=O)c3ccc4cc[nH]c4c3)C2)n1 +472943,Cc1ccc(=O)n(CC2CN(C(=O)c3ccc4cc[nH]c4c3)C2)n1,321.1357,[M-H]-,60.0,val,Cc1ccc(=O)n(CC2CN(C(=O)c3ccc4cc[nH]c4c3)C2)n1 +472944,Cc1ccc(=O)n(CC2CN(C(=O)c3ccc4cc[nH]c4c3)C2)n1,321.1357,[M-H]-,20.0,val,Cc1ccc(=O)n(CC2CN(C(=O)c3ccc4cc[nH]c4c3)C2)n1 +472945,Cc1ccc(=O)n(CC2CN(C(=O)c3ccc4cc[nH]c4c3)C2)n1,321.1357,[M-H]-,20.0,val,Cc1ccc(=O)n(CC2CN(C(=O)c3ccc4cc[nH]c4c3)C2)n1 +472946,Cc1ccc(=O)n(CC2CN(C(=O)c3ccc4cc[nH]c4c3)C2)n1,321.1357,[M-H]-,45.0,val,Cc1ccc(=O)n(CC2CN(C(=O)c3ccc4cc[nH]c4c3)C2)n1 +472947,Cc1ccc(=O)n(CC2CN(C(=O)c3ccc4cc[nH]c4c3)C2)n1,321.1357,[M-H]-,60.0,val,Cc1ccc(=O)n(CC2CN(C(=O)c3ccc4cc[nH]c4c3)C2)n1 +472948,N#Cc1ccc(C(=O)NC2CCC(Oc3ncccn3)CC2)cc1,321.1357,[M-H]-,20.0,val,N#Cc1ccc(C(=O)NC2CCC(Oc3ncccn3)CC2)cc1 +472949,N#Cc1ccc(C(=O)NC2CCC(Oc3ncccn3)CC2)cc1,321.1357,[M-H]-,20.0,val,N#Cc1ccc(C(=O)NC2CCC(Oc3ncccn3)CC2)cc1 +472950,N#Cc1ccc(C(=O)NC2CCC(Oc3ncccn3)CC2)cc1,321.1357,[M-H]-,60.0,val,N#Cc1ccc(C(=O)NC2CCC(Oc3ncccn3)CC2)cc1 +472951,N#Cc1ccc(C(=O)NC2CCC(Oc3ncccn3)CC2)cc1,321.1357,[M-H]-,15.0,val,N#Cc1ccc(C(=O)NC2CCC(Oc3ncccn3)CC2)cc1 +472952,N#Cc1ccc(C(=O)NC2CCC(Oc3ncccn3)CC2)cc1,321.1357,[M-H]-,20.0,val,N#Cc1ccc(C(=O)NC2CCC(Oc3ncccn3)CC2)cc1 +472953,N#Cc1ccc(C(=O)NC2CCC(Oc3ncccn3)CC2)cc1,367.14118,[M+FA]-,20.0,val,N#Cc1ccc(C(=O)NC2CCC(Oc3ncccn3)CC2)cc1 +472954,N#Cc1ccc(C(=O)NC2CCC(Oc3ncccn3)CC2)cc1,367.14118,[M+FA]-,20.0,val,N#Cc1ccc(C(=O)NC2CCC(Oc3ncccn3)CC2)cc1 +472955,N#Cc1ccc(C(=O)NC2CCC(Oc3ncccn3)CC2)cc1,367.14118,[M+FA]-,60.0,val,N#Cc1ccc(C(=O)NC2CCC(Oc3ncccn3)CC2)cc1 +472956,N#Cc1ccc(C(=O)NC2CCC(Oc3ncccn3)CC2)cc1,367.14118,[M+FA]-,15.0,val,N#Cc1ccc(C(=O)NC2CCC(Oc3ncccn3)CC2)cc1 +472957,N#Cc1ccc(C(=O)NC2CCC(Oc3ncccn3)CC2)cc1,367.14118,[M+FA]-,20.0,val,N#Cc1ccc(C(=O)NC2CCC(Oc3ncccn3)CC2)cc1 +472958,COc1ccc(/C=N/NC(=O)CCc2nc3ccccc3[nH]2)cc1,321.1357,[M-H]-,20.0,val,COc1ccc(/C=N/NC(=O)CCc2nc3ccccc3[nH]2)cc1 +472959,COc1ccc(/C=N/NC(=O)CCc2nc3ccccc3[nH]2)cc1,321.1357,[M-H]-,20.0,val,COc1ccc(/C=N/NC(=O)CCc2nc3ccccc3[nH]2)cc1 +472960,COc1ccc(/C=N/NC(=O)CCc2nc3ccccc3[nH]2)cc1,321.1357,[M-H]-,60.0,val,COc1ccc(/C=N/NC(=O)CCc2nc3ccccc3[nH]2)cc1 +472961,COc1ccc(/C=N/NC(=O)CCc2nc3ccccc3[nH]2)cc1,321.1357,[M-H]-,30.0,val,COc1ccc(/C=N/NC(=O)CCc2nc3ccccc3[nH]2)cc1 +472962,COc1ccc(/C=N/NC(=O)CCc2nc3ccccc3[nH]2)cc1,321.1357,[M-H]-,20.0,val,COc1ccc(/C=N/NC(=O)CCc2nc3ccccc3[nH]2)cc1 +472963,COc1ccc(/C=N/NC(=O)CCc2nc3ccccc3[nH]2)cc1,321.1357,[M-H]-,20.0,val,COc1ccc(/C=N/NC(=O)CCc2nc3ccccc3[nH]2)cc1 +472964,COc1ccc(/C=N/NC(=O)CCc2nc3ccccc3[nH]2)cc1,321.1357,[M-H]-,30.0,val,COc1ccc(/C=N/NC(=O)CCc2nc3ccccc3[nH]2)cc1 +472965,COc1ccc(/C=N/NC(=O)CCc2nc3ccccc3[nH]2)cc1,321.1357,[M-H]-,60.0,val,COc1ccc(/C=N/NC(=O)CCc2nc3ccccc3[nH]2)cc1 +472966,O=C(Cc1c[nH]c2ccccc12)N1CCC(Oc2cnccn2)C1,321.1357,[M-H]-,20.0,val,O=C(Cc1c[nH]c2ccccc12)N1CCC(Oc2cnccn2)C1 +472967,O=C(Cc1c[nH]c2ccccc12)N1CCC(Oc2cnccn2)C1,321.1357,[M-H]-,20.0,val,O=C(Cc1c[nH]c2ccccc12)N1CCC(Oc2cnccn2)C1 +472968,O=C(Cc1c[nH]c2ccccc12)N1CCC(Oc2cnccn2)C1,321.1357,[M-H]-,60.0,val,O=C(Cc1c[nH]c2ccccc12)N1CCC(Oc2cnccn2)C1 +472969,O=C(Cc1c[nH]c2ccccc12)N1CCC(Oc2cnccn2)C1,321.1357,[M-H]-,30.0,val,O=C(Cc1c[nH]c2ccccc12)N1CCC(Oc2cnccn2)C1 +472970,O=C(Cc1c[nH]c2ccccc12)N1CCC(Oc2cnccn2)C1,321.1357,[M-H]-,20.0,val,O=C(Cc1c[nH]c2ccccc12)N1CCC(Oc2cnccn2)C1 +472971,O=C(Cc1c[nH]c2ccccc12)N1CCC(Oc2cnccn2)C1,367.14118,[M+FA]-,20.0,val,O=C(Cc1c[nH]c2ccccc12)N1CCC(Oc2cnccn2)C1 +472972,O=C(Cc1c[nH]c2ccccc12)N1CCC(Oc2cnccn2)C1,367.14118,[M+FA]-,20.0,val,O=C(Cc1c[nH]c2ccccc12)N1CCC(Oc2cnccn2)C1 +472973,O=C(Cc1c[nH]c2ccccc12)N1CCC(Oc2cnccn2)C1,367.14118,[M+FA]-,60.0,val,O=C(Cc1c[nH]c2ccccc12)N1CCC(Oc2cnccn2)C1 +472974,O=C(Cc1c[nH]c2ccccc12)N1CCC(Oc2cnccn2)C1,367.14118,[M+FA]-,15.0,val,O=C(Cc1c[nH]c2ccccc12)N1CCC(Oc2cnccn2)C1 +472975,O=C(Cc1c[nH]c2ccccc12)N1CCC(Oc2cnccn2)C1,367.14118,[M+FA]-,20.0,val,O=C(Cc1c[nH]c2ccccc12)N1CCC(Oc2cnccn2)C1 +472976,O=C(Cn1cc(-c2ccccc2)ncc1=O)NCCn1cccc1,321.1357,[M-H]-,20.0,val,O=C(Cn1cc(-c2ccccc2)ncc1=O)NCCn1cccc1 +472977,O=C(Cn1cc(-c2ccccc2)ncc1=O)NCCn1cccc1,321.1357,[M-H]-,20.0,val,O=C(Cn1cc(-c2ccccc2)ncc1=O)NCCn1cccc1 +472978,O=C(Cn1cc(-c2ccccc2)ncc1=O)NCCn1cccc1,321.1357,[M-H]-,60.0,val,O=C(Cn1cc(-c2ccccc2)ncc1=O)NCCn1cccc1 +472979,O=C(Cn1cc(-c2ccccc2)ncc1=O)NCCn1cccc1,321.1357,[M-H]-,30.0,val,O=C(Cn1cc(-c2ccccc2)ncc1=O)NCCn1cccc1 +472980,O=C(Cn1cc(-c2ccccc2)ncc1=O)NCCn1cccc1,321.1357,[M-H]-,20.0,val,O=C(Cn1cc(-c2ccccc2)ncc1=O)NCCn1cccc1 +472981,O=C(Cn1cc(-c2ccccc2)ncc1=O)NCCn1cccc1,321.1357,[M-H]-,30.0,val,O=C(Cn1cc(-c2ccccc2)ncc1=O)NCCn1cccc1 +472982,O=C(Cn1cc(-c2ccccc2)ncc1=O)NCCn1cccc1,321.1357,[M-H]-,20.0,val,O=C(Cn1cc(-c2ccccc2)ncc1=O)NCCn1cccc1 +472983,O=C(Cn1cc(-c2ccccc2)ncc1=O)NCCn1cccc1,321.1357,[M-H]-,60.0,val,O=C(Cn1cc(-c2ccccc2)ncc1=O)NCCn1cccc1 +472984,O=C(Cn1cc(-c2ccccc2)ncc1=O)NCCn1cccc1,367.14118,[M+FA]-,20.0,val,O=C(Cn1cc(-c2ccccc2)ncc1=O)NCCn1cccc1 +472985,O=C(Cn1cc(-c2ccccc2)ncc1=O)NCCn1cccc1,367.14118,[M+FA]-,20.0,val,O=C(Cn1cc(-c2ccccc2)ncc1=O)NCCn1cccc1 +472986,O=C(Cn1cc(-c2ccccc2)ncc1=O)NCCn1cccc1,367.14118,[M+FA]-,60.0,val,O=C(Cn1cc(-c2ccccc2)ncc1=O)NCCn1cccc1 +472987,O=C(Cn1cc(-c2ccccc2)ncc1=O)NCCn1cccc1,367.14118,[M+FA]-,15.0,val,O=C(Cn1cc(-c2ccccc2)ncc1=O)NCCn1cccc1 +472988,O=C(Cn1cc(-c2ccccc2)ncc1=O)NCCn1cccc1,367.14118,[M+FA]-,20.0,val,O=C(Cn1cc(-c2ccccc2)ncc1=O)NCCn1cccc1 +472989,O=C(NC(CO)Cc1ccccc1)c1cc(-c2ccccn2)n[nH]1,321.1357,[M-H]-,20.0,val,O=C(NC(CO)Cc1ccccc1)c1cc(-c2ccccn2)n[nH]1 +472990,O=C(NC(CO)Cc1ccccc1)c1cc(-c2ccccn2)n[nH]1,321.1357,[M-H]-,20.0,val,O=C(NC(CO)Cc1ccccc1)c1cc(-c2ccccn2)n[nH]1 +472991,O=C(NC(CO)Cc1ccccc1)c1cc(-c2ccccn2)n[nH]1,321.1357,[M-H]-,45.0,val,O=C(NC(CO)Cc1ccccc1)c1cc(-c2ccccn2)n[nH]1 +472992,O=C(NC(CO)Cc1ccccc1)c1cc(-c2ccccn2)n[nH]1,321.1357,[M-H]-,60.0,val,O=C(NC(CO)Cc1ccccc1)c1cc(-c2ccccn2)n[nH]1 +472993,O=C(NC(CO)Cc1ccccc1)c1cc(-c2ccccn2)n[nH]1,321.1357,[M-H]-,20.0,val,O=C(NC(CO)Cc1ccccc1)c1cc(-c2ccccn2)n[nH]1 +472994,O=C(NC(CO)Cc1ccccc1)c1cc(-c2ccccn2)n[nH]1,357.11238,[M+Cl]-,20.0,val,O=C(NC(CO)Cc1ccccc1)c1cc(-c2ccccn2)n[nH]1 +472995,O=C(NC(CO)Cc1ccccc1)c1cc(-c2ccccn2)n[nH]1,357.11238,[M+Cl]-,20.0,val,O=C(NC(CO)Cc1ccccc1)c1cc(-c2ccccn2)n[nH]1 +472996,O=C(NC(CO)Cc1ccccc1)c1cc(-c2ccccn2)n[nH]1,357.11238,[M+Cl]-,60.0,val,O=C(NC(CO)Cc1ccccc1)c1cc(-c2ccccn2)n[nH]1 +472997,O=C(NC(CO)Cc1ccccc1)c1cc(-c2ccccn2)n[nH]1,357.11238,[M+Cl]-,15.0,val,O=C(NC(CO)Cc1ccccc1)c1cc(-c2ccccn2)n[nH]1 +472998,O=C(NC(CO)Cc1ccccc1)c1cc(-c2ccccn2)n[nH]1,357.11238,[M+Cl]-,20.0,val,O=C(NC(CO)Cc1ccccc1)c1cc(-c2ccccn2)n[nH]1 +472999,CC(Cc1ccco1)N1CC(O)=C(c2nc3ccccc3[nH]2)C1=N,321.1357,[M-H]-,20.0,val,CC(Cc1ccco1)N1CC(O)=C(c2nc3ccccc3[nH]2)C1=N +473000,CC(Cc1ccco1)N1CC(O)=C(c2nc3ccccc3[nH]2)C1=N,321.1357,[M-H]-,20.0,val,CC(Cc1ccco1)N1CC(O)=C(c2nc3ccccc3[nH]2)C1=N +473001,CC(Cc1ccco1)N1CC(O)=C(c2nc3ccccc3[nH]2)C1=N,321.1357,[M-H]-,60.0,val,CC(Cc1ccco1)N1CC(O)=C(c2nc3ccccc3[nH]2)C1=N +473002,CC(Cc1ccco1)N1CC(O)=C(c2nc3ccccc3[nH]2)C1=N,321.1357,[M-H]-,15.0,val,CC(Cc1ccco1)N1CC(O)=C(c2nc3ccccc3[nH]2)C1=N +473003,CC(Cc1ccco1)N1CC(O)=C(c2nc3ccccc3[nH]2)C1=N,321.1357,[M-H]-,20.0,val,CC(Cc1ccco1)N1CC(O)=C(c2nc3ccccc3[nH]2)C1=N +473004,CC(Cc1ccco1)N1CC(O)=C(c2nc3ccccc3[nH]2)C1=N,321.1357,[M-H]-,20.0,val,CC(Cc1ccco1)N1CC(O)=C(c2nc3ccccc3[nH]2)C1=N +473005,CC(Cc1ccco1)N1CC(O)=C(c2nc3ccccc3[nH]2)C1=N,321.1357,[M-H]-,15.0,val,CC(Cc1ccco1)N1CC(O)=C(c2nc3ccccc3[nH]2)C1=N +473006,CC(Cc1ccco1)N1CC(O)=C(c2nc3ccccc3[nH]2)C1=N,321.1357,[M-H]-,60.0,val,CC(Cc1ccco1)N1CC(O)=C(c2nc3ccccc3[nH]2)C1=N +473007,COc1cccc(C(=O)NCc2ccnc(-c3cnn(C)c3)c2)c1,321.1357,[M-H]-,20.0,val,COc1cccc(C(=O)NCc2ccnc(-c3cnn(C)c3)c2)c1 +473008,COc1cccc(C(=O)NCc2ccnc(-c3cnn(C)c3)c2)c1,321.1357,[M-H]-,20.0,val,COc1cccc(C(=O)NCc2ccnc(-c3cnn(C)c3)c2)c1 +473009,COc1cccc(C(=O)NCc2ccnc(-c3cnn(C)c3)c2)c1,321.1357,[M-H]-,30.0,val,COc1cccc(C(=O)NCc2ccnc(-c3cnn(C)c3)c2)c1 +473010,COc1cccc(C(=O)NCc2ccnc(-c3cnn(C)c3)c2)c1,321.1357,[M-H]-,60.0,val,COc1cccc(C(=O)NCc2ccnc(-c3cnn(C)c3)c2)c1 +473011,COc1cccc(C(=O)NCc2ccnc(-c3cnn(C)c3)c2)c1,321.1357,[M-H]-,20.0,val,COc1cccc(C(=O)NCc2ccnc(-c3cnn(C)c3)c2)c1 +473012,COc1cccc(C(=O)NCc2ccnc(-c3cnn(C)c3)c2)c1,321.1357,[M-H]-,45.0,val,COc1cccc(C(=O)NCc2ccnc(-c3cnn(C)c3)c2)c1 +473013,COc1cccc(C(=O)NCc2ccnc(-c3cnn(C)c3)c2)c1,321.1357,[M-H]-,20.0,val,COc1cccc(C(=O)NCc2ccnc(-c3cnn(C)c3)c2)c1 +473014,COc1cccc(C(=O)NCc2ccnc(-c3cnn(C)c3)c2)c1,321.1357,[M-H]-,60.0,val,COc1cccc(C(=O)NCc2ccnc(-c3cnn(C)c3)c2)c1 +473015,COc1cccc(C(=O)NCc2ccnc(-c3cnn(C)c3)c2)c1,367.14118,[M+FA]-,20.0,val,COc1cccc(C(=O)NCc2ccnc(-c3cnn(C)c3)c2)c1 +473016,COc1cccc(C(=O)NCc2ccnc(-c3cnn(C)c3)c2)c1,367.14118,[M+FA]-,20.0,val,COc1cccc(C(=O)NCc2ccnc(-c3cnn(C)c3)c2)c1 +473017,COc1cccc(C(=O)NCc2ccnc(-c3cnn(C)c3)c2)c1,367.14118,[M+FA]-,60.0,val,COc1cccc(C(=O)NCc2ccnc(-c3cnn(C)c3)c2)c1 +473018,COc1cccc(C(=O)NCc2ccnc(-c3cnn(C)c3)c2)c1,367.14118,[M+FA]-,15.0,val,COc1cccc(C(=O)NCc2ccnc(-c3cnn(C)c3)c2)c1 +473019,COc1cccc(C(=O)NCc2ccnc(-c3cnn(C)c3)c2)c1,367.14118,[M+FA]-,20.0,val,COc1cccc(C(=O)NCc2ccnc(-c3cnn(C)c3)c2)c1 +473020,Cc1cccc(NC(=O)Nc2c(C)nc3ccccn3c2=O)c1C,367.14118,[M+FA]-,20.0,val,Cc1cccc(NC(=O)Nc2c(C)nc3ccccn3c2=O)c1C +473021,Cc1cccc(NC(=O)Nc2c(C)nc3ccccn3c2=O)c1C,367.14118,[M+FA]-,20.0,val,Cc1cccc(NC(=O)Nc2c(C)nc3ccccn3c2=O)c1C +473022,Cc1cccc(NC(=O)Nc2c(C)nc3ccccn3c2=O)c1C,367.14118,[M+FA]-,60.0,val,Cc1cccc(NC(=O)Nc2c(C)nc3ccccn3c2=O)c1C +473023,Cc1cccc(NC(=O)Nc2c(C)nc3ccccn3c2=O)c1C,367.14118,[M+FA]-,15.0,val,Cc1cccc(NC(=O)Nc2c(C)nc3ccccn3c2=O)c1C +473024,Cc1cccc(NC(=O)Nc2c(C)nc3ccccn3c2=O)c1C,367.14118,[M+FA]-,20.0,val,Cc1cccc(NC(=O)Nc2c(C)nc3ccccn3c2=O)c1C +473025,O=C(NCCn1cnc(C2CC2)cc1=O)c1ccc2cc[nH]c2c1,321.1357,[M-H]-,20.0,val,O=C(NCCn1cnc(C2CC2)cc1=O)c1ccc2cc[nH]c2c1 +473026,O=C(NCCn1cnc(C2CC2)cc1=O)c1ccc2cc[nH]c2c1,321.1357,[M-H]-,20.0,val,O=C(NCCn1cnc(C2CC2)cc1=O)c1ccc2cc[nH]c2c1 +473027,O=C(NCCn1cnc(C2CC2)cc1=O)c1ccc2cc[nH]c2c1,321.1357,[M-H]-,45.0,val,O=C(NCCn1cnc(C2CC2)cc1=O)c1ccc2cc[nH]c2c1 +473028,O=C(NCCn1cnc(C2CC2)cc1=O)c1ccc2cc[nH]c2c1,321.1357,[M-H]-,60.0,val,O=C(NCCn1cnc(C2CC2)cc1=O)c1ccc2cc[nH]c2c1 +473029,O=C(NCCn1cnc(C2CC2)cc1=O)c1ccc2cc[nH]c2c1,321.1357,[M-H]-,20.0,val,O=C(NCCn1cnc(C2CC2)cc1=O)c1ccc2cc[nH]c2c1 +473030,O=C(NCCn1cnc(C2CC2)cc1=O)c1ccc2cc[nH]c2c1,321.1357,[M-H]-,45.0,val,O=C(NCCn1cnc(C2CC2)cc1=O)c1ccc2cc[nH]c2c1 +473031,O=C(NCCn1cnc(C2CC2)cc1=O)c1ccc2cc[nH]c2c1,321.1357,[M-H]-,60.0,val,O=C(NCCn1cnc(C2CC2)cc1=O)c1ccc2cc[nH]c2c1 +473032,O=C(NCCn1cnc(C2CC2)cc1=O)c1ccc2cc[nH]c2c1,321.1357,[M-H]-,20.0,val,O=C(NCCn1cnc(C2CC2)cc1=O)c1ccc2cc[nH]c2c1 +473033,O=C(NCCn1cnc(C2CC2)cc1=O)c1ccc2cc[nH]c2c1,357.11238,[M+Cl]-,20.0,val,O=C(NCCn1cnc(C2CC2)cc1=O)c1ccc2cc[nH]c2c1 +473034,O=C(NCCn1cnc(C2CC2)cc1=O)c1ccc2cc[nH]c2c1,357.11238,[M+Cl]-,20.0,val,O=C(NCCn1cnc(C2CC2)cc1=O)c1ccc2cc[nH]c2c1 +473035,O=C(NCCn1cnc(C2CC2)cc1=O)c1ccc2cc[nH]c2c1,357.11238,[M+Cl]-,60.0,val,O=C(NCCn1cnc(C2CC2)cc1=O)c1ccc2cc[nH]c2c1 +473036,O=C(NCCn1cnc(C2CC2)cc1=O)c1ccc2cc[nH]c2c1,357.11238,[M+Cl]-,15.0,val,O=C(NCCn1cnc(C2CC2)cc1=O)c1ccc2cc[nH]c2c1 +473037,O=C(NCCn1cnc(C2CC2)cc1=O)c1ccc2cc[nH]c2c1,367.14118,[M+FA]-,20.0,val,O=C(NCCn1cnc(C2CC2)cc1=O)c1ccc2cc[nH]c2c1 +473038,O=C(NCCn1cnc(C2CC2)cc1=O)c1ccc2cc[nH]c2c1,367.14118,[M+FA]-,20.0,val,O=C(NCCn1cnc(C2CC2)cc1=O)c1ccc2cc[nH]c2c1 +473039,O=C(NCCn1cnc(C2CC2)cc1=O)c1ccc2cc[nH]c2c1,367.14118,[M+FA]-,60.0,val,O=C(NCCn1cnc(C2CC2)cc1=O)c1ccc2cc[nH]c2c1 +473040,O=C(NCCn1cnc(C2CC2)cc1=O)c1ccc2cc[nH]c2c1,367.14118,[M+FA]-,15.0,val,O=C(NCCn1cnc(C2CC2)cc1=O)c1ccc2cc[nH]c2c1 +473041,O=C(NCCn1cnc(C2CC2)cc1=O)c1ccc2cc[nH]c2c1,367.14118,[M+FA]-,20.0,val,O=C(NCCn1cnc(C2CC2)cc1=O)c1ccc2cc[nH]c2c1 +473042,O=C(c1c[nH]c2ccccc12)N1CCCC(Oc2cccnn2)C1,321.1357,[M-H]-,20.0,val,O=C(c1c[nH]c2ccccc12)N1CCCC(Oc2cccnn2)C1 +473043,O=C(c1c[nH]c2ccccc12)N1CCCC(Oc2cccnn2)C1,321.1357,[M-H]-,20.0,val,O=C(c1c[nH]c2ccccc12)N1CCCC(Oc2cccnn2)C1 +473044,O=C(c1c[nH]c2ccccc12)N1CCCC(Oc2cccnn2)C1,321.1357,[M-H]-,60.0,val,O=C(c1c[nH]c2ccccc12)N1CCCC(Oc2cccnn2)C1 +473045,O=C(c1c[nH]c2ccccc12)N1CCCC(Oc2cccnn2)C1,321.1357,[M-H]-,30.0,val,O=C(c1c[nH]c2ccccc12)N1CCCC(Oc2cccnn2)C1 +473046,O=C(c1c[nH]c2ccccc12)N1CCCC(Oc2cccnn2)C1,321.1357,[M-H]-,20.0,val,O=C(c1c[nH]c2ccccc12)N1CCCC(Oc2cccnn2)C1 +473047,O=C(c1c[nH]c2ccccc12)N1CCCC(Oc2cccnn2)C1,321.1357,[M-H]-,30.0,val,O=C(c1c[nH]c2ccccc12)N1CCCC(Oc2cccnn2)C1 +473048,O=C(c1c[nH]c2ccccc12)N1CCCC(Oc2cccnn2)C1,321.1357,[M-H]-,20.0,val,O=C(c1c[nH]c2ccccc12)N1CCCC(Oc2cccnn2)C1 +473049,O=C(c1c[nH]c2ccccc12)N1CCCC(Oc2cccnn2)C1,321.1357,[M-H]-,60.0,val,O=C(c1c[nH]c2ccccc12)N1CCCC(Oc2cccnn2)C1 +473050,O=C(c1c[nH]c2ccccc12)N1CCCC(Oc2cccnn2)C1,357.11238,[M+Cl]-,20.0,val,O=C(c1c[nH]c2ccccc12)N1CCCC(Oc2cccnn2)C1 +473051,O=C(c1c[nH]c2ccccc12)N1CCCC(Oc2cccnn2)C1,357.11238,[M+Cl]-,20.0,val,O=C(c1c[nH]c2ccccc12)N1CCCC(Oc2cccnn2)C1 +473052,O=C(c1c[nH]c2ccccc12)N1CCCC(Oc2cccnn2)C1,357.11238,[M+Cl]-,20.0,val,O=C(c1c[nH]c2ccccc12)N1CCCC(Oc2cccnn2)C1 +473053,CCc1ccc(CNC(=O)Cc2nnc(-c3ccccn3)o2)cc1,321.1357,[M-H]-,20.0,val,CCc1ccc(CNC(=O)Cc2nnc(-c3ccccn3)o2)cc1 +473054,COc1ccc(C(=O)NCc2cncc(-c3cnn(C)c3)c2)cc1,321.1357,[M-H]-,20.0,val,COc1ccc(C(=O)NCc2cncc(-c3cnn(C)c3)c2)cc1 +473055,COc1ccc(C(=O)NCc2cncc(-c3cnn(C)c3)c2)cc1,321.1357,[M-H]-,20.0,val,COc1ccc(C(=O)NCc2cncc(-c3cnn(C)c3)c2)cc1 +473056,COc1ccc(C(=O)NCc2cncc(-c3cnn(C)c3)c2)cc1,321.1357,[M-H]-,45.0,val,COc1ccc(C(=O)NCc2cncc(-c3cnn(C)c3)c2)cc1 +473057,COc1ccc(C(=O)NCc2cncc(-c3cnn(C)c3)c2)cc1,321.1357,[M-H]-,60.0,val,COc1ccc(C(=O)NCc2cncc(-c3cnn(C)c3)c2)cc1 +473058,COc1ccc(C(=O)NCc2cncc(-c3cnn(C)c3)c2)cc1,321.1357,[M-H]-,20.0,val,COc1ccc(C(=O)NCc2cncc(-c3cnn(C)c3)c2)cc1 +473059,COc1ccc(C(=O)NCc2cncc(-c3cnn(C)c3)c2)cc1,367.14118,[M+FA]-,20.0,val,COc1ccc(C(=O)NCc2cncc(-c3cnn(C)c3)c2)cc1 +473060,COc1ccc(C(=O)NCc2cncc(-c3cnn(C)c3)c2)cc1,367.14118,[M+FA]-,20.0,val,COc1ccc(C(=O)NCc2cncc(-c3cnn(C)c3)c2)cc1 +473061,COc1ccc(C(=O)NCc2cncc(-c3cnn(C)c3)c2)cc1,367.14118,[M+FA]-,60.0,val,COc1ccc(C(=O)NCc2cncc(-c3cnn(C)c3)c2)cc1 +473062,COc1ccc(C(=O)NCc2cncc(-c3cnn(C)c3)c2)cc1,367.14118,[M+FA]-,15.0,val,COc1ccc(C(=O)NCc2cncc(-c3cnn(C)c3)c2)cc1 +473063,COc1ccc(C(=O)NCc2cncc(-c3cnn(C)c3)c2)cc1,367.14118,[M+FA]-,20.0,val,COc1ccc(C(=O)NCc2cncc(-c3cnn(C)c3)c2)cc1 +473064,COc1ccc(C(=O)NCc2cncc(-c3cnn(C)c3)c2)cc1,367.14118,[M+FA]-,15.0,val,COc1ccc(C(=O)NCc2cncc(-c3cnn(C)c3)c2)cc1 +473065,COc1ccc(C(=O)NCc2cncc(-c3cnn(C)c3)c2)cc1,367.14118,[M+FA]-,20.0,val,COc1ccc(C(=O)NCc2cncc(-c3cnn(C)c3)c2)cc1 +473066,COc1ccc(C(=O)NCc2cncc(-c3cnn(C)c3)c2)cc1,367.14118,[M+FA]-,60.0,val,COc1ccc(C(=O)NCc2cncc(-c3cnn(C)c3)c2)cc1 +473067,COc1ccc(C(=O)NCCn2ccnc2-c2cccnc2)cc1,321.1357,[M-H]-,20.0,val,COc1ccc(C(=O)NCCn2ccnc2-c2cccnc2)cc1 +473068,COc1ccc(C(=O)NCCn2ccnc2-c2cccnc2)cc1,321.1357,[M-H]-,20.0,val,COc1ccc(C(=O)NCCn2ccnc2-c2cccnc2)cc1 +473069,COc1ccc(C(=O)NCCn2ccnc2-c2cccnc2)cc1,321.1357,[M-H]-,60.0,val,COc1ccc(C(=O)NCCn2ccnc2-c2cccnc2)cc1 +473070,COc1ccc(C(=O)NCCn2ccnc2-c2cccnc2)cc1,321.1357,[M-H]-,30.0,val,COc1ccc(C(=O)NCCn2ccnc2-c2cccnc2)cc1 +473071,COc1ccc(C(=O)NCCn2ccnc2-c2cccnc2)cc1,321.1357,[M-H]-,20.0,val,COc1ccc(C(=O)NCCn2ccnc2-c2cccnc2)cc1 +473072,COc1ccc(C(=O)NCCn2ccnc2-c2cccnc2)cc1,321.1357,[M-H]-,30.0,val,COc1ccc(C(=O)NCCn2ccnc2-c2cccnc2)cc1 +473073,COc1ccc(C(=O)NCCn2ccnc2-c2cccnc2)cc1,321.1357,[M-H]-,20.0,val,COc1ccc(C(=O)NCCn2ccnc2-c2cccnc2)cc1 +473074,COc1ccc(C(=O)NCCn2ccnc2-c2cccnc2)cc1,321.1357,[M-H]-,60.0,val,COc1ccc(C(=O)NCCn2ccnc2-c2cccnc2)cc1 +473075,COc1ccc(C(=O)NCCn2ccnc2-c2cccnc2)cc1,357.11238,[M+Cl]-,20.0,val,COc1ccc(C(=O)NCCn2ccnc2-c2cccnc2)cc1 +473076,COc1ccc(C(=O)NCCn2ccnc2-c2cccnc2)cc1,357.11238,[M+Cl]-,20.0,val,COc1ccc(C(=O)NCCn2ccnc2-c2cccnc2)cc1 +473077,COc1ccc(C(=O)NCCn2ccnc2-c2cccnc2)cc1,357.11238,[M+Cl]-,60.0,val,COc1ccc(C(=O)NCCn2ccnc2-c2cccnc2)cc1 +473078,COc1ccc(C(=O)NCCn2ccnc2-c2cccnc2)cc1,357.11238,[M+Cl]-,15.0,val,COc1ccc(C(=O)NCCn2ccnc2-c2cccnc2)cc1 +473079,COc1ccc(C(=O)NCCn2ccnc2-c2cccnc2)cc1,357.11238,[M+Cl]-,20.0,val,COc1ccc(C(=O)NCCn2ccnc2-c2cccnc2)cc1 +473080,COc1ccc(C(=O)NCCn2ccnc2-c2cccnc2)cc1,367.14118,[M+FA]-,20.0,val,COc1ccc(C(=O)NCCn2ccnc2-c2cccnc2)cc1 +473081,COc1ccc(C(=O)NCCn2ccnc2-c2cccnc2)cc1,367.14118,[M+FA]-,20.0,val,COc1ccc(C(=O)NCCn2ccnc2-c2cccnc2)cc1 +473082,COc1ccc(C(=O)NCCn2ccnc2-c2cccnc2)cc1,367.14118,[M+FA]-,60.0,val,COc1ccc(C(=O)NCCn2ccnc2-c2cccnc2)cc1 +473083,COc1ccc(C(=O)NCCn2ccnc2-c2cccnc2)cc1,367.14118,[M+FA]-,15.0,val,COc1ccc(C(=O)NCCn2ccnc2-c2cccnc2)cc1 +473084,COc1ccc(C(=O)NCCn2ccnc2-c2cccnc2)cc1,367.14118,[M+FA]-,20.0,val,COc1ccc(C(=O)NCCn2ccnc2-c2cccnc2)cc1 +473085,COc1ccc(C(=O)NCCn2ccnc2-c2cccnc2)cc1,367.14118,[M+FA]-,20.0,val,COc1ccc(C(=O)NCCn2ccnc2-c2cccnc2)cc1 +473086,COc1ccc(C(=O)NCCn2ccnc2-c2cccnc2)cc1,367.14118,[M+FA]-,60.0,val,COc1ccc(C(=O)NCCn2ccnc2-c2cccnc2)cc1 +473087,COc1ccc(C(=O)NCCn2ccnc2-c2cccnc2)cc1,367.14118,[M+FA]-,15.0,val,COc1ccc(C(=O)NCCn2ccnc2-c2cccnc2)cc1 +473088,O=C(NCCc1ccccc1)NCc1nccnc1-c1ccoc1,367.14118,[M+FA]-,20.0,val,O=C(NCCc1ccccc1)NCc1nccnc1-c1ccoc1 +473089,O=C(NCCc1ccccc1)NCc1nccnc1-c1ccoc1,367.14118,[M+FA]-,20.0,val,O=C(NCCc1ccccc1)NCc1nccnc1-c1ccoc1 +473090,O=C(NCCc1ccccc1)NCc1nccnc1-c1ccoc1,367.14118,[M+FA]-,60.0,val,O=C(NCCc1ccccc1)NCc1nccnc1-c1ccoc1 +473091,O=C(NCCc1ccccc1)NCc1nccnc1-c1ccoc1,367.14118,[M+FA]-,15.0,val,O=C(NCCc1ccccc1)NCc1nccnc1-c1ccoc1 +473092,O=C(NCCc1ccccc1)NCc1nccnc1-c1ccoc1,367.14118,[M+FA]-,20.0,val,O=C(NCCc1ccccc1)NCc1nccnc1-c1ccoc1 +473093,Cc1cccc(NC(=O)Nc2c(C)nc3ccccn3c2=O)c1C,323.15025,[M+H]+,20.0,val,Cc1cccc(NC(=O)Nc2c(C)nc3ccccn3c2=O)c1C +473094,Cc1cccc(NC(=O)Nc2c(C)nc3ccccn3c2=O)c1C,323.15025,[M+H]+,20.0,val,Cc1cccc(NC(=O)Nc2c(C)nc3ccccn3c2=O)c1C +473095,Cc1cccc(NC(=O)Nc2c(C)nc3ccccn3c2=O)c1C,323.15025,[M+H]+,60.0,val,Cc1cccc(NC(=O)Nc2c(C)nc3ccccn3c2=O)c1C +473096,Cc1cccc(NC(=O)Nc2c(C)nc3ccccn3c2=O)c1C,323.15025,[M+H]+,30.0,val,Cc1cccc(NC(=O)Nc2c(C)nc3ccccn3c2=O)c1C +473097,Cc1cccc(NC(=O)Nc2c(C)nc3ccccn3c2=O)c1C,323.15025,[M+H]+,20.0,val,Cc1cccc(NC(=O)Nc2c(C)nc3ccccn3c2=O)c1C +473098,COc1c2ccc(C(=O)N3CCCc4cnccc43)cc2nn1C,323.15025,[M+H]+,20.0,val,COc1c2ccc(C(=O)N3CCCc4cnccc43)cc2nn1C +473099,COc1c2ccc(C(=O)N3CCCc4cnccc43)cc2nn1C,323.15025,[M+H]+,20.0,val,COc1c2ccc(C(=O)N3CCCc4cnccc43)cc2nn1C +473100,COc1c2ccc(C(=O)N3CCCc4cnccc43)cc2nn1C,323.15025,[M+H]+,60.0,val,COc1c2ccc(C(=O)N3CCCc4cnccc43)cc2nn1C +473101,COc1c2ccc(C(=O)N3CCCc4cnccc43)cc2nn1C,323.15025,[M+H]+,30.0,val,COc1c2ccc(C(=O)N3CCCc4cnccc43)cc2nn1C +473102,COc1c2ccc(C(=O)N3CCCc4cnccc43)cc2nn1C,323.15025,[M+H]+,20.0,val,COc1c2ccc(C(=O)N3CCCc4cnccc43)cc2nn1C +473103,COc1c2ccc(C(=O)N3CCCc4cnccc43)cc2nn1C,323.15025,[M+H]+,60.0,val,COc1c2ccc(C(=O)N3CCCc4cnccc43)cc2nn1C +473104,COc1c2ccc(C(=O)N3CCCc4cnccc43)cc2nn1C,323.15025,[M+H]+,30.0,val,COc1c2ccc(C(=O)N3CCCc4cnccc43)cc2nn1C +473105,COc1c2ccc(C(=O)N3CCCc4cnccc43)cc2nn1C,323.15025,[M+H]+,20.0,val,COc1c2ccc(C(=O)N3CCCc4cnccc43)cc2nn1C +473106,O=C(NCCn1cnc(C2CC2)cc1=O)c1ccc2cc[nH]c2c1,323.15025,[M+H]+,20.0,val,O=C(NCCn1cnc(C2CC2)cc1=O)c1ccc2cc[nH]c2c1 +473107,O=C(NCCn1cnc(C2CC2)cc1=O)c1ccc2cc[nH]c2c1,323.15025,[M+H]+,20.0,val,O=C(NCCn1cnc(C2CC2)cc1=O)c1ccc2cc[nH]c2c1 +473108,O=C(NCCn1cnc(C2CC2)cc1=O)c1ccc2cc[nH]c2c1,323.15025,[M+H]+,60.0,val,O=C(NCCn1cnc(C2CC2)cc1=O)c1ccc2cc[nH]c2c1 +473109,O=C(NCCn1cnc(C2CC2)cc1=O)c1ccc2cc[nH]c2c1,323.15025,[M+H]+,30.0,val,O=C(NCCn1cnc(C2CC2)cc1=O)c1ccc2cc[nH]c2c1 +473110,O=C(NCCn1cnc(C2CC2)cc1=O)c1ccc2cc[nH]c2c1,323.15025,[M+H]+,20.0,val,O=C(NCCn1cnc(C2CC2)cc1=O)c1ccc2cc[nH]c2c1 +473111,O=C(NCCn1cnc(C2CC2)cc1=O)c1ccc2cc[nH]c2c1,323.15025,[M+H]+,60.0,val,O=C(NCCn1cnc(C2CC2)cc1=O)c1ccc2cc[nH]c2c1 +473112,O=C(NCCn1cnc(C2CC2)cc1=O)c1ccc2cc[nH]c2c1,323.15025,[M+H]+,30.0,val,O=C(NCCn1cnc(C2CC2)cc1=O)c1ccc2cc[nH]c2c1 +473113,O=C(NCCn1cnc(C2CC2)cc1=O)c1ccc2cc[nH]c2c1,323.15025,[M+H]+,20.0,val,O=C(NCCn1cnc(C2CC2)cc1=O)c1ccc2cc[nH]c2c1 +473114,Cc1noc(C2CN(C(=O)NCc3cccc4ccccc34)C2)n1,323.15025,[M+H]+,20.0,val,Cc1noc(C2CN(C(=O)NCc3cccc4ccccc34)C2)n1 +473115,Cc1noc(C2CN(C(=O)NCc3cccc4ccccc34)C2)n1,323.15025,[M+H]+,20.0,val,Cc1noc(C2CN(C(=O)NCc3cccc4ccccc34)C2)n1 +473116,Cc1noc(C2CN(C(=O)NCc3cccc4ccccc34)C2)n1,323.15025,[M+H]+,60.0,val,Cc1noc(C2CN(C(=O)NCc3cccc4ccccc34)C2)n1 +473117,Cc1noc(C2CN(C(=O)NCc3cccc4ccccc34)C2)n1,323.15025,[M+H]+,15.0,val,Cc1noc(C2CN(C(=O)NCc3cccc4ccccc34)C2)n1 +473118,Cc1noc(C2CN(C(=O)NCc3cccc4ccccc34)C2)n1,323.15025,[M+H]+,20.0,val,Cc1noc(C2CN(C(=O)NCc3cccc4ccccc34)C2)n1 +473119,CCc1ccc(CNC(=O)Cc2nnc(-c3ccccn3)o2)cc1,323.15025,[M+H]+,20.0,val,CCc1ccc(CNC(=O)Cc2nnc(-c3ccccn3)o2)cc1 +473120,CCc1ccc(CNC(=O)Cc2nnc(-c3ccccn3)o2)cc1,323.15025,[M+H]+,20.0,val,CCc1ccc(CNC(=O)Cc2nnc(-c3ccccn3)o2)cc1 +473121,CCc1ccc(CNC(=O)Cc2nnc(-c3ccccn3)o2)cc1,323.15025,[M+H]+,60.0,val,CCc1ccc(CNC(=O)Cc2nnc(-c3ccccn3)o2)cc1 +473122,CCc1ccc(CNC(=O)Cc2nnc(-c3ccccn3)o2)cc1,323.15025,[M+H]+,15.0,val,CCc1ccc(CNC(=O)Cc2nnc(-c3ccccn3)o2)cc1 +473123,CCc1ccc(CNC(=O)Cc2nnc(-c3ccccn3)o2)cc1,323.15025,[M+H]+,20.0,val,CCc1ccc(CNC(=O)Cc2nnc(-c3ccccn3)o2)cc1 +473124,CCc1ccc(CNC(=O)Cc2nnc(-c3ccccn3)o2)cc1,323.15025,[M+H]+,60.0,val,CCc1ccc(CNC(=O)Cc2nnc(-c3ccccn3)o2)cc1 +473125,CCc1ccc(CNC(=O)Cc2nnc(-c3ccccn3)o2)cc1,323.15025,[M+H]+,15.0,val,CCc1ccc(CNC(=O)Cc2nnc(-c3ccccn3)o2)cc1 +473126,CCc1ccc(CNC(=O)Cc2nnc(-c3ccccn3)o2)cc1,323.15025,[M+H]+,20.0,val,CCc1ccc(CNC(=O)Cc2nnc(-c3ccccn3)o2)cc1 +473127,CC(Cc1ccco1)N1CC(O)=C(c2nc3ccccc3[nH]2)C1=N,323.15025,[M+H]+,20.0,val,CC(Cc1ccco1)N1CC(O)=C(c2nc3ccccc3[nH]2)C1=N +473128,CC(Cc1ccco1)N1CC(O)=C(c2nc3ccccc3[nH]2)C1=N,323.15025,[M+H]+,20.0,val,CC(Cc1ccco1)N1CC(O)=C(c2nc3ccccc3[nH]2)C1=N +473129,CC(Cc1ccco1)N1CC(O)=C(c2nc3ccccc3[nH]2)C1=N,323.15025,[M+H]+,45.0,val,CC(Cc1ccco1)N1CC(O)=C(c2nc3ccccc3[nH]2)C1=N +473130,CC(Cc1ccco1)N1CC(O)=C(c2nc3ccccc3[nH]2)C1=N,323.15025,[M+H]+,60.0,val,CC(Cc1ccco1)N1CC(O)=C(c2nc3ccccc3[nH]2)C1=N +473131,CC(Cc1ccco1)N1CC(O)=C(c2nc3ccccc3[nH]2)C1=N,323.15025,[M+H]+,20.0,val,CC(Cc1ccco1)N1CC(O)=C(c2nc3ccccc3[nH]2)C1=N +473132,CC(Cc1ccco1)N1CC(O)=C(c2nc3ccccc3[nH]2)C1=N,323.15025,[M+H]+,45.0,val,CC(Cc1ccco1)N1CC(O)=C(c2nc3ccccc3[nH]2)C1=N +473133,CC(Cc1ccco1)N1CC(O)=C(c2nc3ccccc3[nH]2)C1=N,323.15025,[M+H]+,20.0,val,CC(Cc1ccco1)N1CC(O)=C(c2nc3ccccc3[nH]2)C1=N +473134,CC(Cc1ccco1)N1CC(O)=C(c2nc3ccccc3[nH]2)C1=N,323.15025,[M+H]+,60.0,val,CC(Cc1ccco1)N1CC(O)=C(c2nc3ccccc3[nH]2)C1=N +473135,O=C(c1cc2ccccc2[nH]1)N1CCCC(Oc2cnccn2)C1,304.13187,[M-H2O]+,20.0,val,O=C(c1cc2ccccc2[nH]1)N1CCCC(Oc2cnccn2)C1 +473136,O=C(c1cc2ccccc2[nH]1)N1CCCC(Oc2cnccn2)C1,304.13187,[M-H2O]+,20.0,val,O=C(c1cc2ccccc2[nH]1)N1CCCC(Oc2cnccn2)C1 +473137,O=C(c1cc2ccccc2[nH]1)N1CCCC(Oc2cnccn2)C1,304.13187,[M-H2O]+,60.0,val,O=C(c1cc2ccccc2[nH]1)N1CCCC(Oc2cnccn2)C1 +473138,O=C(c1cc2ccccc2[nH]1)N1CCCC(Oc2cnccn2)C1,304.13187,[M-H2O]+,30.0,val,O=C(c1cc2ccccc2[nH]1)N1CCCC(Oc2cnccn2)C1 +473139,O=C(c1cc2ccccc2[nH]1)N1CCCC(Oc2cnccn2)C1,304.13187,[M-H2O]+,20.0,val,O=C(c1cc2ccccc2[nH]1)N1CCCC(Oc2cnccn2)C1 +473140,O=C(c1cc2ccccc2[nH]1)N1CCCC(Oc2cnccn2)C1,323.15025,[M+H]+,20.0,val,O=C(c1cc2ccccc2[nH]1)N1CCCC(Oc2cnccn2)C1 +473141,O=C(c1cc2ccccc2[nH]1)N1CCCC(Oc2cnccn2)C1,323.15025,[M+H]+,20.0,val,O=C(c1cc2ccccc2[nH]1)N1CCCC(Oc2cnccn2)C1 +473142,O=C(c1cc2ccccc2[nH]1)N1CCCC(Oc2cnccn2)C1,323.15025,[M+H]+,60.0,val,O=C(c1cc2ccccc2[nH]1)N1CCCC(Oc2cnccn2)C1 +473143,O=C(c1cc2ccccc2[nH]1)N1CCCC(Oc2cnccn2)C1,323.15025,[M+H]+,15.0,val,O=C(c1cc2ccccc2[nH]1)N1CCCC(Oc2cnccn2)C1 +473144,O=C(c1cc2ccccc2[nH]1)N1CCCC(Oc2cnccn2)C1,323.15025,[M+H]+,20.0,val,O=C(c1cc2ccccc2[nH]1)N1CCCC(Oc2cnccn2)C1 +473145,O=C(c1cc2ccccc2[nH]1)N1CCCC(Oc2cnccn2)C1,323.15025,[M+H]+,60.0,val,O=C(c1cc2ccccc2[nH]1)N1CCCC(Oc2cnccn2)C1 +473146,O=C(c1cc2ccccc2[nH]1)N1CCCC(Oc2cnccn2)C1,323.15025,[M+H]+,20.0,val,O=C(c1cc2ccccc2[nH]1)N1CCCC(Oc2cnccn2)C1 +473147,O=C(c1cc2ccccc2[nH]1)N1CCCC(Oc2cnccn2)C1,323.15025,[M+H]+,15.0,val,O=C(c1cc2ccccc2[nH]1)N1CCCC(Oc2cnccn2)C1 +473148,O=C(Cn1cc(-c2ccccc2)ncc1=O)NCCn1cccc1,305.13969,[M+H-H2O]+,20.0,val,O=C(Cn1cc(-c2ccccc2)ncc1=O)NCCn1cccc1 +473149,O=C(Cn1cc(-c2ccccc2)ncc1=O)NCCn1cccc1,305.13969,[M+H-H2O]+,20.0,val,O=C(Cn1cc(-c2ccccc2)ncc1=O)NCCn1cccc1 +473150,O=C(Cn1cc(-c2ccccc2)ncc1=O)NCCn1cccc1,305.13969,[M+H-H2O]+,45.0,val,O=C(Cn1cc(-c2ccccc2)ncc1=O)NCCn1cccc1 +473151,O=C(Cn1cc(-c2ccccc2)ncc1=O)NCCn1cccc1,305.13969,[M+H-H2O]+,20.0,val,O=C(Cn1cc(-c2ccccc2)ncc1=O)NCCn1cccc1 +473152,O=C(Cn1cc(-c2ccccc2)ncc1=O)NCCn1cccc1,323.15025,[M+H]+,20.0,val,O=C(Cn1cc(-c2ccccc2)ncc1=O)NCCn1cccc1 +473153,O=C(Cn1cc(-c2ccccc2)ncc1=O)NCCn1cccc1,323.15025,[M+H]+,20.0,val,O=C(Cn1cc(-c2ccccc2)ncc1=O)NCCn1cccc1 +473154,O=C(Cn1cc(-c2ccccc2)ncc1=O)NCCn1cccc1,323.15025,[M+H]+,60.0,val,O=C(Cn1cc(-c2ccccc2)ncc1=O)NCCn1cccc1 +473155,O=C(Cn1cc(-c2ccccc2)ncc1=O)NCCn1cccc1,323.15025,[M+H]+,15.0,val,O=C(Cn1cc(-c2ccccc2)ncc1=O)NCCn1cccc1 +473156,O=C(Cn1cc(-c2ccccc2)ncc1=O)NCCn1cccc1,323.15025,[M+H]+,20.0,val,O=C(Cn1cc(-c2ccccc2)ncc1=O)NCCn1cccc1 +473157,COc1cc(N2CCN(Cc3cccc(C#N)c3)CC2=O)ccn1,323.15025,[M+H]+,20.0,val,COc1cc(N2CCN(Cc3cccc(C#N)c3)CC2=O)ccn1 +473158,COc1cc(N2CCN(Cc3cccc(C#N)c3)CC2=O)ccn1,323.15025,[M+H]+,20.0,val,COc1cc(N2CCN(Cc3cccc(C#N)c3)CC2=O)ccn1 +473159,COc1cc(N2CCN(Cc3cccc(C#N)c3)CC2=O)ccn1,323.15025,[M+H]+,60.0,val,COc1cc(N2CCN(Cc3cccc(C#N)c3)CC2=O)ccn1 +473160,COc1cc(N2CCN(Cc3cccc(C#N)c3)CC2=O)ccn1,323.15025,[M+H]+,30.0,val,COc1cc(N2CCN(Cc3cccc(C#N)c3)CC2=O)ccn1 +473161,COc1cc(N2CCN(Cc3cccc(C#N)c3)CC2=O)ccn1,323.15025,[M+H]+,20.0,val,COc1cc(N2CCN(Cc3cccc(C#N)c3)CC2=O)ccn1 +473162,COc1cc(N2CCN(Cc3cccc(C#N)c3)CC2=O)ccn1,323.15025,[M+H]+,60.0,val,COc1cc(N2CCN(Cc3cccc(C#N)c3)CC2=O)ccn1 +473163,COc1cc(N2CCN(Cc3cccc(C#N)c3)CC2=O)ccn1,323.15025,[M+H]+,30.0,val,COc1cc(N2CCN(Cc3cccc(C#N)c3)CC2=O)ccn1 +473164,COc1cc(N2CCN(Cc3cccc(C#N)c3)CC2=O)ccn1,323.15025,[M+H]+,20.0,val,COc1cc(N2CCN(Cc3cccc(C#N)c3)CC2=O)ccn1 +473165,c1ccc(OCCNCc2cccc(Oc3ncccn3)c2)nc1,323.15025,[M+H]+,20.0,val,c1ccc(OCCNCc2cccc(Oc3ncccn3)c2)nc1 +473166,c1ccc(OCCNCc2cccc(Oc3ncccn3)c2)nc1,323.15025,[M+H]+,20.0,val,c1ccc(OCCNCc2cccc(Oc3ncccn3)c2)nc1 +473167,c1ccc(OCCNCc2cccc(Oc3ncccn3)c2)nc1,323.15025,[M+H]+,30.0,val,c1ccc(OCCNCc2cccc(Oc3ncccn3)c2)nc1 +473168,c1ccc(OCCNCc2cccc(Oc3ncccn3)c2)nc1,323.15025,[M+H]+,60.0,val,c1ccc(OCCNCc2cccc(Oc3ncccn3)c2)nc1 +473169,c1ccc(OCCNCc2cccc(Oc3ncccn3)c2)nc1,323.15025,[M+H]+,15.0,val,c1ccc(OCCNCc2cccc(Oc3ncccn3)c2)nc1 +473170,c1ccc(OCCNCc2cccc(Oc3ncccn3)c2)nc1,323.15025,[M+H]+,20.0,val,c1ccc(OCCNCc2cccc(Oc3ncccn3)c2)nc1 +473171,c1ccc(OCCNCc2cccc(Oc3ncccn3)c2)nc1,323.15025,[M+H]+,60.0,val,c1ccc(OCCNCc2cccc(Oc3ncccn3)c2)nc1 +473172,c1ccc(OCCNCc2cccc(Oc3ncccn3)c2)nc1,323.15025,[M+H]+,20.0,val,c1ccc(OCCNCc2cccc(Oc3ncccn3)c2)nc1 +473173,COc1ccc(C(=O)NCc2cncc(-c3cnn(C)c3)c2)cc1,323.15025,[M+H]+,20.0,val,COc1ccc(C(=O)NCc2cncc(-c3cnn(C)c3)c2)cc1 +473174,COc1ccc(C(=O)NCc2cncc(-c3cnn(C)c3)c2)cc1,323.15025,[M+H]+,20.0,val,COc1ccc(C(=O)NCc2cncc(-c3cnn(C)c3)c2)cc1 +473175,COc1ccc(C(=O)NCc2cncc(-c3cnn(C)c3)c2)cc1,323.15025,[M+H]+,60.0,val,COc1ccc(C(=O)NCc2cncc(-c3cnn(C)c3)c2)cc1 +473176,COc1ccc(C(=O)NCc2cncc(-c3cnn(C)c3)c2)cc1,323.15025,[M+H]+,15.0,val,COc1ccc(C(=O)NCc2cncc(-c3cnn(C)c3)c2)cc1 +473177,COc1ccc(C(=O)NCc2cncc(-c3cnn(C)c3)c2)cc1,323.15025,[M+H]+,20.0,val,COc1ccc(C(=O)NCc2cncc(-c3cnn(C)c3)c2)cc1 +473178,COc1ccc(C(=O)NCc2cncc(-c3cnn(C)c3)c2)cc1,323.15025,[M+H]+,45.0,val,COc1ccc(C(=O)NCc2cncc(-c3cnn(C)c3)c2)cc1 +473179,COc1ccc(C(=O)NCc2cncc(-c3cnn(C)c3)c2)cc1,323.15025,[M+H]+,60.0,val,COc1ccc(C(=O)NCc2cncc(-c3cnn(C)c3)c2)cc1 +473180,COc1ccc(C(=O)NCc2cncc(-c3cnn(C)c3)c2)cc1,323.15025,[M+H]+,20.0,val,COc1ccc(C(=O)NCc2cncc(-c3cnn(C)c3)c2)cc1 +473181,COc1ccccc1C(=O)Nc1cccn2nc(C3CCC3)nc12,323.15025,[M+H]+,20.0,val,COc1ccccc1C(=O)Nc1cccn2nc(C3CCC3)nc12 +473182,COc1ccccc1C(=O)Nc1cccn2nc(C3CCC3)nc12,323.15025,[M+H]+,20.0,val,COc1ccccc1C(=O)Nc1cccn2nc(C3CCC3)nc12 +473183,COc1ccccc1C(=O)Nc1cccn2nc(C3CCC3)nc12,323.15025,[M+H]+,60.0,val,COc1ccccc1C(=O)Nc1cccn2nc(C3CCC3)nc12 +473184,COc1ccccc1C(=O)Nc1cccn2nc(C3CCC3)nc12,323.15025,[M+H]+,30.0,val,COc1ccccc1C(=O)Nc1cccn2nc(C3CCC3)nc12 +473185,COc1ccccc1C(=O)Nc1cccn2nc(C3CCC3)nc12,323.15025,[M+H]+,20.0,val,COc1ccccc1C(=O)Nc1cccn2nc(C3CCC3)nc12 +473186,Cc1ccc(=O)n(CC2CN(C(=O)c3ccc4cc[nH]c4c3)C2)n1,323.15025,[M+H]+,20.0,val,Cc1ccc(=O)n(CC2CN(C(=O)c3ccc4cc[nH]c4c3)C2)n1 +473187,Cc1ccc(=O)n(CC2CN(C(=O)c3ccc4cc[nH]c4c3)C2)n1,323.15025,[M+H]+,20.0,val,Cc1ccc(=O)n(CC2CN(C(=O)c3ccc4cc[nH]c4c3)C2)n1 +473188,Cc1ccc(=O)n(CC2CN(C(=O)c3ccc4cc[nH]c4c3)C2)n1,323.15025,[M+H]+,30.0,val,Cc1ccc(=O)n(CC2CN(C(=O)c3ccc4cc[nH]c4c3)C2)n1 +473189,Cc1ccc(=O)n(CC2CN(C(=O)c3ccc4cc[nH]c4c3)C2)n1,323.15025,[M+H]+,60.0,val,Cc1ccc(=O)n(CC2CN(C(=O)c3ccc4cc[nH]c4c3)C2)n1 +473190,Cc1ccc(=O)n(CC2CN(C(=O)c3ccc4cc[nH]c4c3)C2)n1,323.15025,[M+H]+,15.0,val,Cc1ccc(=O)n(CC2CN(C(=O)c3ccc4cc[nH]c4c3)C2)n1 +473191,Cc1ccc(=O)n(CC2CN(C(=O)c3ccc4cc[nH]c4c3)C2)n1,323.15025,[M+H]+,20.0,val,Cc1ccc(=O)n(CC2CN(C(=O)c3ccc4cc[nH]c4c3)C2)n1 +473192,Cc1ccc(=O)n(CC2CN(C(=O)c3ccc4cc[nH]c4c3)C2)n1,323.15025,[M+H]+,60.0,val,Cc1ccc(=O)n(CC2CN(C(=O)c3ccc4cc[nH]c4c3)C2)n1 +473193,Cc1ccc(=O)n(CC2CN(C(=O)c3ccc4cc[nH]c4c3)C2)n1,323.15025,[M+H]+,20.0,val,Cc1ccc(=O)n(CC2CN(C(=O)c3ccc4cc[nH]c4c3)C2)n1 +473194,COc1cccc(C(=O)NCc2ccnc(-c3cnn(C)c3)c2)c1,323.15025,[M+H]+,20.0,val,COc1cccc(C(=O)NCc2ccnc(-c3cnn(C)c3)c2)c1 +473195,COc1cccc(C(=O)NCc2ccnc(-c3cnn(C)c3)c2)c1,323.15025,[M+H]+,20.0,val,COc1cccc(C(=O)NCc2ccnc(-c3cnn(C)c3)c2)c1 +473196,COc1cccc(C(=O)NCc2ccnc(-c3cnn(C)c3)c2)c1,323.15025,[M+H]+,60.0,val,COc1cccc(C(=O)NCc2ccnc(-c3cnn(C)c3)c2)c1 +473197,COc1cccc(C(=O)NCc2ccnc(-c3cnn(C)c3)c2)c1,323.15025,[M+H]+,20.0,val,COc1cccc(C(=O)NCc2ccnc(-c3cnn(C)c3)c2)c1 +473198,COc1cccc(C(=O)NCc2ccnc(-c3cnn(C)c3)c2)c1,323.15025,[M+H]+,60.0,val,COc1cccc(C(=O)NCc2ccnc(-c3cnn(C)c3)c2)c1 +473199,COc1cccc(C(=O)NCc2ccnc(-c3cnn(C)c3)c2)c1,323.15025,[M+H]+,20.0,val,COc1cccc(C(=O)NCc2ccnc(-c3cnn(C)c3)c2)c1 +473200,O=C(NC(CO)Cc1ccccc1)c1cc(-c2ccccn2)n[nH]1,323.15025,[M+H]+,20.0,val,O=C(NC(CO)Cc1ccccc1)c1cc(-c2ccccn2)n[nH]1 +473201,O=C(NC(CO)Cc1ccccc1)c1cc(-c2ccccn2)n[nH]1,323.15025,[M+H]+,20.0,val,O=C(NC(CO)Cc1ccccc1)c1cc(-c2ccccn2)n[nH]1 +473202,O=C(NC(CO)Cc1ccccc1)c1cc(-c2ccccn2)n[nH]1,323.15025,[M+H]+,60.0,val,O=C(NC(CO)Cc1ccccc1)c1cc(-c2ccccn2)n[nH]1 +473203,O=C(NC(CO)Cc1ccccc1)c1cc(-c2ccccn2)n[nH]1,323.15025,[M+H]+,30.0,val,O=C(NC(CO)Cc1ccccc1)c1cc(-c2ccccn2)n[nH]1 +473204,O=C(NC(CO)Cc1ccccc1)c1cc(-c2ccccn2)n[nH]1,323.15025,[M+H]+,20.0,val,O=C(NC(CO)Cc1ccccc1)c1cc(-c2ccccn2)n[nH]1 +473205,O=C(NC(CO)Cc1ccccc1)c1cc(-c2ccccn2)n[nH]1,323.15025,[M+H]+,60.0,val,O=C(NC(CO)Cc1ccccc1)c1cc(-c2ccccn2)n[nH]1 +473206,O=C(NC(CO)Cc1ccccc1)c1cc(-c2ccccn2)n[nH]1,323.15025,[M+H]+,30.0,val,O=C(NC(CO)Cc1ccccc1)c1cc(-c2ccccn2)n[nH]1 +473207,O=C(NC(CO)Cc1ccccc1)c1cc(-c2ccccn2)n[nH]1,323.15025,[M+H]+,20.0,val,O=C(NC(CO)Cc1ccccc1)c1cc(-c2ccccn2)n[nH]1 +473208,Cc1nc(Cn2cccc2C(=O)N2c3ccccc3CC2C)no1,323.15025,[M+H]+,20.0,val,Cc1nc(Cn2cccc2C(=O)N2c3ccccc3CC2C)no1 +473209,Cc1nc(Cn2cccc2C(=O)N2c3ccccc3CC2C)no1,323.15025,[M+H]+,20.0,val,Cc1nc(Cn2cccc2C(=O)N2c3ccccc3CC2C)no1 +473210,Cc1nc(Cn2cccc2C(=O)N2c3ccccc3CC2C)no1,323.15025,[M+H]+,60.0,val,Cc1nc(Cn2cccc2C(=O)N2c3ccccc3CC2C)no1 +473211,Cc1nc(Cn2cccc2C(=O)N2c3ccccc3CC2C)no1,323.15025,[M+H]+,15.0,val,Cc1nc(Cn2cccc2C(=O)N2c3ccccc3CC2C)no1 +473212,Cc1nc(Cn2cccc2C(=O)N2c3ccccc3CC2C)no1,323.15025,[M+H]+,20.0,val,Cc1nc(Cn2cccc2C(=O)N2c3ccccc3CC2C)no1 +473213,Cc1nc(Cn2cccc2C(=O)N2c3ccccc3CC2C)no1,323.15025,[M+H]+,20.0,val,Cc1nc(Cn2cccc2C(=O)N2c3ccccc3CC2C)no1 +473214,Cc1nc(Cn2cccc2C(=O)N2c3ccccc3CC2C)no1,323.15025,[M+H]+,60.0,val,Cc1nc(Cn2cccc2C(=O)N2c3ccccc3CC2C)no1 +473215,Cc1nc(Cn2cccc2C(=O)N2c3ccccc3CC2C)no1,323.15025,[M+H]+,15.0,val,Cc1nc(Cn2cccc2C(=O)N2c3ccccc3CC2C)no1 +473216,Cc1cc(-c2ccccc2)nc2cc(C(=O)N3CCOCC3)nn12,323.15025,[M+H]+,20.0,val,Cc1cc(-c2ccccc2)nc2cc(C(=O)N3CCOCC3)nn12 +473217,Cc1cc(-c2ccccc2)nc2cc(C(=O)N3CCOCC3)nn12,323.15025,[M+H]+,20.0,val,Cc1cc(-c2ccccc2)nc2cc(C(=O)N3CCOCC3)nn12 +473218,Cc1cc(-c2ccccc2)nc2cc(C(=O)N3CCOCC3)nn12,323.15025,[M+H]+,45.0,val,Cc1cc(-c2ccccc2)nc2cc(C(=O)N3CCOCC3)nn12 +473219,Cc1cc(-c2ccccc2)nc2cc(C(=O)N3CCOCC3)nn12,323.15025,[M+H]+,60.0,val,Cc1cc(-c2ccccc2)nc2cc(C(=O)N3CCOCC3)nn12 +473220,Cc1cc(-c2ccccc2)nc2cc(C(=O)N3CCOCC3)nn12,323.15025,[M+H]+,20.0,val,Cc1cc(-c2ccccc2)nc2cc(C(=O)N3CCOCC3)nn12 +473221,Cc1cc(-c2ccccc2)nc2cc(C(=O)N3CCOCC3)nn12,323.15025,[M+H]+,45.0,val,Cc1cc(-c2ccccc2)nc2cc(C(=O)N3CCOCC3)nn12 +473222,Cc1cc(-c2ccccc2)nc2cc(C(=O)N3CCOCC3)nn12,323.15025,[M+H]+,60.0,val,Cc1cc(-c2ccccc2)nc2cc(C(=O)N3CCOCC3)nn12 +473223,Cc1cc(-c2ccccc2)nc2cc(C(=O)N3CCOCC3)nn12,323.15025,[M+H]+,20.0,val,Cc1cc(-c2ccccc2)nc2cc(C(=O)N3CCOCC3)nn12 +473224,COc1ccc(/C=N/NC(=O)CCc2nc3ccccc3[nH]2)cc1,323.15025,[M+H]+,20.0,val,COc1ccc(/C=N/NC(=O)CCc2nc3ccccc3[nH]2)cc1 +473225,COc1ccc(/C=N/NC(=O)CCc2nc3ccccc3[nH]2)cc1,323.15025,[M+H]+,20.0,val,COc1ccc(/C=N/NC(=O)CCc2nc3ccccc3[nH]2)cc1 +473226,COc1ccc(/C=N/NC(=O)CCc2nc3ccccc3[nH]2)cc1,323.15025,[M+H]+,30.0,val,COc1ccc(/C=N/NC(=O)CCc2nc3ccccc3[nH]2)cc1 +473227,COc1ccc(/C=N/NC(=O)CCc2nc3ccccc3[nH]2)cc1,323.15025,[M+H]+,60.0,val,COc1ccc(/C=N/NC(=O)CCc2nc3ccccc3[nH]2)cc1 +473228,COc1ccc(/C=N/NC(=O)CCc2nc3ccccc3[nH]2)cc1,323.15025,[M+H]+,20.0,val,COc1ccc(/C=N/NC(=O)CCc2nc3ccccc3[nH]2)cc1 +473229,COc1ccc(/C=N/NC(=O)CCc2nc3ccccc3[nH]2)cc1,323.15025,[M+H]+,45.0,val,COc1ccc(/C=N/NC(=O)CCc2nc3ccccc3[nH]2)cc1 +473230,COc1ccc(/C=N/NC(=O)CCc2nc3ccccc3[nH]2)cc1,323.15025,[M+H]+,20.0,val,COc1ccc(/C=N/NC(=O)CCc2nc3ccccc3[nH]2)cc1 +473231,COc1ccc(/C=N/NC(=O)CCc2nc3ccccc3[nH]2)cc1,323.15025,[M+H]+,60.0,val,COc1ccc(/C=N/NC(=O)CCc2nc3ccccc3[nH]2)cc1 +473232,COc1ccc(/C=N/NC(=O)CCc2nc3ccccc3[nH]2)cc1,323.15025,[M+H]+,30.0,val,COc1ccc(/C=N/NC(=O)CCc2nc3ccccc3[nH]2)cc1 +473233,O=C1CC(Cn2ccn3nccc3c2=O)CN1Cc1ccccc1,323.15025,[M+H]+,20.0,val,O=C1CC(Cn2ccn3nccc3c2=O)CN1Cc1ccccc1 +473234,O=C1CC(Cn2ccn3nccc3c2=O)CN1Cc1ccccc1,323.15025,[M+H]+,20.0,val,O=C1CC(Cn2ccn3nccc3c2=O)CN1Cc1ccccc1 +473235,O=C1CC(Cn2ccn3nccc3c2=O)CN1Cc1ccccc1,323.15025,[M+H]+,60.0,val,O=C1CC(Cn2ccn3nccc3c2=O)CN1Cc1ccccc1 +473236,O=C1CC(Cn2ccn3nccc3c2=O)CN1Cc1ccccc1,323.15025,[M+H]+,30.0,val,O=C1CC(Cn2ccn3nccc3c2=O)CN1Cc1ccccc1 +473237,O=C1CC(Cn2ccn3nccc3c2=O)CN1Cc1ccccc1,323.15025,[M+H]+,20.0,val,O=C1CC(Cn2ccn3nccc3c2=O)CN1Cc1ccccc1 +473238,O=C1CC(Cn2ccn3nccc3c2=O)CN1Cc1ccccc1,323.15025,[M+H]+,60.0,val,O=C1CC(Cn2ccn3nccc3c2=O)CN1Cc1ccccc1 +473239,O=C1CC(Cn2ccn3nccc3c2=O)CN1Cc1ccccc1,323.15025,[M+H]+,30.0,val,O=C1CC(Cn2ccn3nccc3c2=O)CN1Cc1ccccc1 +473240,O=C1CC(Cn2ccn3nccc3c2=O)CN1Cc1ccccc1,323.15025,[M+H]+,20.0,val,O=C1CC(Cn2ccn3nccc3c2=O)CN1Cc1ccccc1 +473241,COc1ccc2cc(C(=O)NC3CN(c4ccccn4)C3)[nH]c2c1,323.15025,[M+H]+,20.0,val,COc1ccc2cc(C(=O)NC3CN(c4ccccn4)C3)[nH]c2c1 +473242,COc1ccc2cc(C(=O)NC3CN(c4ccccn4)C3)[nH]c2c1,323.15025,[M+H]+,20.0,val,COc1ccc2cc(C(=O)NC3CN(c4ccccn4)C3)[nH]c2c1 +473243,COc1ccc2cc(C(=O)NC3CN(c4ccccn4)C3)[nH]c2c1,323.15025,[M+H]+,30.0,val,COc1ccc2cc(C(=O)NC3CN(c4ccccn4)C3)[nH]c2c1 +473244,COc1ccc2cc(C(=O)NC3CN(c4ccccn4)C3)[nH]c2c1,323.15025,[M+H]+,60.0,val,COc1ccc2cc(C(=O)NC3CN(c4ccccn4)C3)[nH]c2c1 +473245,COc1ccc2cc(C(=O)NC3CN(c4ccccn4)C3)[nH]c2c1,323.15025,[M+H]+,15.0,val,COc1ccc2cc(C(=O)NC3CN(c4ccccn4)C3)[nH]c2c1 +473246,COc1ccc2cc(C(=O)NC3CN(c4ccccn4)C3)[nH]c2c1,323.15025,[M+H]+,20.0,val,COc1ccc2cc(C(=O)NC3CN(c4ccccn4)C3)[nH]c2c1 +473247,COc1ccc2cc(C(=O)NC3CN(c4ccccn4)C3)[nH]c2c1,323.15025,[M+H]+,60.0,val,COc1ccc2cc(C(=O)NC3CN(c4ccccn4)C3)[nH]c2c1 +473248,COc1ccc2cc(C(=O)NC3CN(c4ccccn4)C3)[nH]c2c1,323.15025,[M+H]+,20.0,val,COc1ccc2cc(C(=O)NC3CN(c4ccccn4)C3)[nH]c2c1 +473249,Cc1ccc(OC2CCN(C(=O)c3cc4ccccc4[nH]3)C2)nn1,323.15025,[M+H]+,20.0,val,Cc1ccc(OC2CCN(C(=O)c3cc4ccccc4[nH]3)C2)nn1 +473250,Cc1ccc(OC2CCN(C(=O)c3cc4ccccc4[nH]3)C2)nn1,323.15025,[M+H]+,20.0,val,Cc1ccc(OC2CCN(C(=O)c3cc4ccccc4[nH]3)C2)nn1 +473251,Cc1ccc(OC2CCN(C(=O)c3cc4ccccc4[nH]3)C2)nn1,323.15025,[M+H]+,30.0,val,Cc1ccc(OC2CCN(C(=O)c3cc4ccccc4[nH]3)C2)nn1 +473252,Cc1ccc(OC2CCN(C(=O)c3cc4ccccc4[nH]3)C2)nn1,323.15025,[M+H]+,60.0,val,Cc1ccc(OC2CCN(C(=O)c3cc4ccccc4[nH]3)C2)nn1 +473253,Cc1ccc(OC2CCN(C(=O)c3cc4ccccc4[nH]3)C2)nn1,323.15025,[M+H]+,15.0,val,Cc1ccc(OC2CCN(C(=O)c3cc4ccccc4[nH]3)C2)nn1 +473254,Cc1ccc(OC2CCN(C(=O)c3cc4ccccc4[nH]3)C2)nn1,323.15025,[M+H]+,20.0,val,Cc1ccc(OC2CCN(C(=O)c3cc4ccccc4[nH]3)C2)nn1 +473255,Cc1ccc(OC2CCN(C(=O)c3cc4ccccc4[nH]3)C2)nn1,323.15025,[M+H]+,20.0,val,Cc1ccc(OC2CCN(C(=O)c3cc4ccccc4[nH]3)C2)nn1 +473256,Cc1ccc(OC2CCN(C(=O)c3cc4ccccc4[nH]3)C2)nn1,323.15025,[M+H]+,60.0,val,Cc1ccc(OC2CCN(C(=O)c3cc4ccccc4[nH]3)C2)nn1 +473257,Cc1cc(C(=O)N2CC(n3cc(-c4ccccc4)nn3)C2)c(C)o1,323.15025,[M+H]+,20.0,val,Cc1cc(C(=O)N2CC(n3cc(-c4ccccc4)nn3)C2)c(C)o1 +473258,Cc1cc(C(=O)N2CC(n3cc(-c4ccccc4)nn3)C2)c(C)o1,323.15025,[M+H]+,20.0,val,Cc1cc(C(=O)N2CC(n3cc(-c4ccccc4)nn3)C2)c(C)o1 +473259,Cc1cc(C(=O)N2CC(n3cc(-c4ccccc4)nn3)C2)c(C)o1,323.15025,[M+H]+,60.0,val,Cc1cc(C(=O)N2CC(n3cc(-c4ccccc4)nn3)C2)c(C)o1 +473260,Cc1cc(C(=O)N2CC(n3cc(-c4ccccc4)nn3)C2)c(C)o1,323.15025,[M+H]+,30.0,val,Cc1cc(C(=O)N2CC(n3cc(-c4ccccc4)nn3)C2)c(C)o1 +473261,Cc1cc(C(=O)N2CC(n3cc(-c4ccccc4)nn3)C2)c(C)o1,323.15025,[M+H]+,20.0,val,Cc1cc(C(=O)N2CC(n3cc(-c4ccccc4)nn3)C2)c(C)o1 +473262,O=C(c1ccc2[nH]ccc2c1)N1CCC(Oc2cccnn2)CC1,323.15025,[M+H]+,20.0,val,O=C(c1ccc2[nH]ccc2c1)N1CCC(Oc2cccnn2)CC1 +473263,O=C(c1ccc2[nH]ccc2c1)N1CCC(Oc2cccnn2)CC1,323.15025,[M+H]+,20.0,val,O=C(c1ccc2[nH]ccc2c1)N1CCC(Oc2cccnn2)CC1 +473264,O=C(c1ccc2[nH]ccc2c1)N1CCC(Oc2cccnn2)CC1,323.15025,[M+H]+,60.0,val,O=C(c1ccc2[nH]ccc2c1)N1CCC(Oc2cccnn2)CC1 +473265,O=C(c1ccc2[nH]ccc2c1)N1CCC(Oc2cccnn2)CC1,323.15025,[M+H]+,15.0,val,O=C(c1ccc2[nH]ccc2c1)N1CCC(Oc2cccnn2)CC1 +473266,O=C(c1ccc2[nH]ccc2c1)N1CCC(Oc2cccnn2)CC1,323.15025,[M+H]+,20.0,val,O=C(c1ccc2[nH]ccc2c1)N1CCC(Oc2cccnn2)CC1 +473267,O=C(NCCc1ccccc1)NCc1nccnc1-c1ccoc1,323.15025,[M+H]+,20.0,val,O=C(NCCc1ccccc1)NCc1nccnc1-c1ccoc1 +473268,O=C(NCCc1ccccc1)NCc1nccnc1-c1ccoc1,323.15025,[M+H]+,20.0,val,O=C(NCCc1ccccc1)NCc1nccnc1-c1ccoc1 +473269,O=C(NCCc1ccccc1)NCc1nccnc1-c1ccoc1,323.15025,[M+H]+,60.0,val,O=C(NCCc1ccccc1)NCc1nccnc1-c1ccoc1 +473270,O=C(NCCc1ccccc1)NCc1nccnc1-c1ccoc1,323.15025,[M+H]+,15.0,val,O=C(NCCc1ccccc1)NCc1nccnc1-c1ccoc1 +473271,O=C(NCCc1ccccc1)NCc1nccnc1-c1ccoc1,323.15025,[M+H]+,20.0,val,O=C(NCCc1ccccc1)NCc1nccnc1-c1ccoc1 +473272,O=C(NCCc1ccccc1)NCc1nccnc1-c1ccoc1,323.15025,[M+H]+,60.0,val,O=C(NCCc1ccccc1)NCc1nccnc1-c1ccoc1 +473273,O=C(NCCc1ccccc1)NCc1nccnc1-c1ccoc1,323.15025,[M+H]+,20.0,val,O=C(NCCc1ccccc1)NCc1nccnc1-c1ccoc1 +473274,O=C(NCCc1ccccc1)NCc1nccnc1-c1ccoc1,323.15025,[M+H]+,15.0,val,O=C(NCCc1ccccc1)NCc1nccnc1-c1ccoc1 +473275,N#Cc1cc2ccccc2nc1N1CCOC(C(=O)NC2CC2)C1,323.15025,[M+H]+,20.0,val,N#Cc1cc2ccccc2nc1N1CCOC(C(=O)NC2CC2)C1 +473276,N#Cc1cc2ccccc2nc1N1CCOC(C(=O)NC2CC2)C1,323.15025,[M+H]+,20.0,val,N#Cc1cc2ccccc2nc1N1CCOC(C(=O)NC2CC2)C1 +473277,N#Cc1cc2ccccc2nc1N1CCOC(C(=O)NC2CC2)C1,323.15025,[M+H]+,30.0,val,N#Cc1cc2ccccc2nc1N1CCOC(C(=O)NC2CC2)C1 +473278,N#Cc1cc2ccccc2nc1N1CCOC(C(=O)NC2CC2)C1,323.15025,[M+H]+,60.0,val,N#Cc1cc2ccccc2nc1N1CCOC(C(=O)NC2CC2)C1 +473279,N#Cc1cc2ccccc2nc1N1CCOC(C(=O)NC2CC2)C1,323.15025,[M+H]+,20.0,val,N#Cc1cc2ccccc2nc1N1CCOC(C(=O)NC2CC2)C1 +473280,N#Cc1cc2ccccc2nc1N1CCOC(C(=O)NC2CC2)C1,323.15025,[M+H]+,45.0,val,N#Cc1cc2ccccc2nc1N1CCOC(C(=O)NC2CC2)C1 +473281,N#Cc1cc2ccccc2nc1N1CCOC(C(=O)NC2CC2)C1,323.15025,[M+H]+,60.0,val,N#Cc1cc2ccccc2nc1N1CCOC(C(=O)NC2CC2)C1 +473282,N#Cc1cc2ccccc2nc1N1CCOC(C(=O)NC2CC2)C1,323.15025,[M+H]+,20.0,val,N#Cc1cc2ccccc2nc1N1CCOC(C(=O)NC2CC2)C1 +473283,O=C(Cc1c[nH]c2ccccc12)N1CCC(Oc2cnccn2)C1,323.15025,[M+H]+,20.0,val,O=C(Cc1c[nH]c2ccccc12)N1CCC(Oc2cnccn2)C1 +473284,O=C(Cc1c[nH]c2ccccc12)N1CCC(Oc2cnccn2)C1,323.15025,[M+H]+,20.0,val,O=C(Cc1c[nH]c2ccccc12)N1CCC(Oc2cnccn2)C1 +473285,O=C(Cc1c[nH]c2ccccc12)N1CCC(Oc2cnccn2)C1,323.15025,[M+H]+,60.0,val,O=C(Cc1c[nH]c2ccccc12)N1CCC(Oc2cnccn2)C1 +473286,O=C(Cc1c[nH]c2ccccc12)N1CCC(Oc2cnccn2)C1,323.15025,[M+H]+,30.0,val,O=C(Cc1c[nH]c2ccccc12)N1CCC(Oc2cnccn2)C1 +473287,O=C(Cc1c[nH]c2ccccc12)N1CCC(Oc2cnccn2)C1,323.15025,[M+H]+,20.0,val,O=C(Cc1c[nH]c2ccccc12)N1CCC(Oc2cnccn2)C1 +473288,COc1ccc(C(=O)NCCn2ccnc2-c2cccnc2)cc1,323.15025,[M+H]+,20.0,val,COc1ccc(C(=O)NCCn2ccnc2-c2cccnc2)cc1 +473289,COc1ccc(C(=O)NCCn2ccnc2-c2cccnc2)cc1,323.15025,[M+H]+,20.0,val,COc1ccc(C(=O)NCCn2ccnc2-c2cccnc2)cc1 +473290,COc1ccc(C(=O)NCCn2ccnc2-c2cccnc2)cc1,323.15025,[M+H]+,30.0,val,COc1ccc(C(=O)NCCn2ccnc2-c2cccnc2)cc1 +473291,COc1ccc(C(=O)NCCn2ccnc2-c2cccnc2)cc1,323.15025,[M+H]+,60.0,val,COc1ccc(C(=O)NCCn2ccnc2-c2cccnc2)cc1 +473292,COc1ccc(C(=O)NCCn2ccnc2-c2cccnc2)cc1,323.15025,[M+H]+,15.0,val,COc1ccc(C(=O)NCCn2ccnc2-c2cccnc2)cc1 +473293,COc1ccc(C(=O)NCCn2ccnc2-c2cccnc2)cc1,323.15025,[M+H]+,20.0,val,COc1ccc(C(=O)NCCn2ccnc2-c2cccnc2)cc1 +473294,COc1ccc(C(=O)NCCn2ccnc2-c2cccnc2)cc1,323.15025,[M+H]+,60.0,val,COc1ccc(C(=O)NCCn2ccnc2-c2cccnc2)cc1 +473295,COc1ccc(C(=O)NCCn2ccnc2-c2cccnc2)cc1,323.15025,[M+H]+,20.0,val,COc1ccc(C(=O)NCCn2ccnc2-c2cccnc2)cc1 +473296,Nc1cc(C2CCN(C(=O)c3nccc4ccccc34)CC2)no1,323.15025,[M+H]+,20.0,val,Nc1cc(C2CCN(C(=O)c3nccc4ccccc34)CC2)no1 +473297,Nc1cc(C2CCN(C(=O)c3nccc4ccccc34)CC2)no1,323.15025,[M+H]+,20.0,val,Nc1cc(C2CCN(C(=O)c3nccc4ccccc34)CC2)no1 +473298,Nc1cc(C2CCN(C(=O)c3nccc4ccccc34)CC2)no1,323.15025,[M+H]+,30.0,val,Nc1cc(C2CCN(C(=O)c3nccc4ccccc34)CC2)no1 +473299,Nc1cc(C2CCN(C(=O)c3nccc4ccccc34)CC2)no1,323.15025,[M+H]+,60.0,val,Nc1cc(C2CCN(C(=O)c3nccc4ccccc34)CC2)no1 +473300,Nc1cc(C2CCN(C(=O)c3nccc4ccccc34)CC2)no1,323.15025,[M+H]+,20.0,val,Nc1cc(C2CCN(C(=O)c3nccc4ccccc34)CC2)no1 +473301,Nc1cc(C2CCN(C(=O)c3nccc4ccccc34)CC2)no1,323.15025,[M+H]+,45.0,val,Nc1cc(C2CCN(C(=O)c3nccc4ccccc34)CC2)no1 +473302,Nc1cc(C2CCN(C(=O)c3nccc4ccccc34)CC2)no1,323.15025,[M+H]+,60.0,val,Nc1cc(C2CCN(C(=O)c3nccc4ccccc34)CC2)no1 +473303,Nc1cc(C2CCN(C(=O)c3nccc4ccccc34)CC2)no1,323.15025,[M+H]+,20.0,val,Nc1cc(C2CCN(C(=O)c3nccc4ccccc34)CC2)no1 +473304,COc1ccccc1C=NNC(=O)c1c(C)nc2ccc(C)cn12,323.15025,[M+H]+,20.0,val,COc1ccccc1C=NNC(=O)c1c(C)nc2ccc(C)cn12 +473305,COc1ccccc1C=NNC(=O)c1c(C)nc2ccc(C)cn12,323.15025,[M+H]+,20.0,val,COc1ccccc1C=NNC(=O)c1c(C)nc2ccc(C)cn12 +473306,COc1ccccc1C=NNC(=O)c1c(C)nc2ccc(C)cn12,323.15025,[M+H]+,45.0,val,COc1ccccc1C=NNC(=O)c1c(C)nc2ccc(C)cn12 +473307,COc1ccccc1C=NNC(=O)c1c(C)nc2ccc(C)cn12,323.15025,[M+H]+,60.0,val,COc1ccccc1C=NNC(=O)c1c(C)nc2ccc(C)cn12 +473308,COc1ccccc1C=NNC(=O)c1c(C)nc2ccc(C)cn12,323.15025,[M+H]+,20.0,val,COc1ccccc1C=NNC(=O)c1c(C)nc2ccc(C)cn12 +473309,COc1ccccc1C=NNC(=O)c1c(C)nc2ccc(C)cn12,323.15025,[M+H]+,45.0,val,COc1ccccc1C=NNC(=O)c1c(C)nc2ccc(C)cn12 +473310,COc1ccccc1C=NNC(=O)c1c(C)nc2ccc(C)cn12,323.15025,[M+H]+,60.0,val,COc1ccccc1C=NNC(=O)c1c(C)nc2ccc(C)cn12 +473311,COc1ccccc1C=NNC(=O)c1c(C)nc2ccc(C)cn12,323.15025,[M+H]+,20.0,val,COc1ccccc1C=NNC(=O)c1c(C)nc2ccc(C)cn12 +473312,O=C(c1c[nH]c2ccccc12)N1CCCC(Oc2cccnn2)C1,323.15025,[M+H]+,20.0,val,O=C(c1c[nH]c2ccccc12)N1CCCC(Oc2cccnn2)C1 +473313,O=C(c1c[nH]c2ccccc12)N1CCCC(Oc2cccnn2)C1,323.15025,[M+H]+,20.0,val,O=C(c1c[nH]c2ccccc12)N1CCCC(Oc2cccnn2)C1 +473314,O=C(c1c[nH]c2ccccc12)N1CCCC(Oc2cccnn2)C1,323.15025,[M+H]+,60.0,val,O=C(c1c[nH]c2ccccc12)N1CCCC(Oc2cccnn2)C1 +473315,O=C(c1c[nH]c2ccccc12)N1CCCC(Oc2cccnn2)C1,323.15025,[M+H]+,15.0,val,O=C(c1c[nH]c2ccccc12)N1CCCC(Oc2cccnn2)C1 +473316,O=C(c1c[nH]c2ccccc12)N1CCCC(Oc2cccnn2)C1,323.15025,[M+H]+,20.0,val,O=C(c1c[nH]c2ccccc12)N1CCCC(Oc2cccnn2)C1 +473317,c1ccc(NCC2CCN(c3nc4ccccc4n4nnnc34)C2)nc1,347.17272,[M+H]+,20.0,val,c1ccc(NCC2CCN(c3nc4ccccc4n4nnnc34)C2)nc1 +473318,c1ccc(NCC2CCN(c3nc4ccccc4n4nnnc34)C2)nc1,347.17272,[M+H]+,20.0,val,c1ccc(NCC2CCN(c3nc4ccccc4n4nnnc34)C2)nc1 +473319,c1ccc(NCC2CCN(c3nc4ccccc4n4nnnc34)C2)nc1,347.17272,[M+H]+,60.0,val,c1ccc(NCC2CCN(c3nc4ccccc4n4nnnc34)C2)nc1 +473320,c1ccc(NCC2CCN(c3nc4ccccc4n4nnnc34)C2)nc1,347.17272,[M+H]+,30.0,val,c1ccc(NCC2CCN(c3nc4ccccc4n4nnnc34)C2)nc1 +473321,c1ccc(NCC2CCN(c3nc4ccccc4n4nnnc34)C2)nc1,347.17272,[M+H]+,20.0,val,c1ccc(NCC2CCN(c3nc4ccccc4n4nnnc34)C2)nc1 +473322,c1ccc(NCC2CCN(c3nc4ccccc4n4nnnc34)C2)nc1,347.17272,[M+H]+,60.0,val,c1ccc(NCC2CCN(c3nc4ccccc4n4nnnc34)C2)nc1 +473323,c1ccc(NCC2CCN(c3nc4ccccc4n4nnnc34)C2)nc1,347.17272,[M+H]+,30.0,val,c1ccc(NCC2CCN(c3nc4ccccc4n4nnnc34)C2)nc1 +473324,c1ccc(NCC2CCN(c3nc4ccccc4n4nnnc34)C2)nc1,347.17272,[M+H]+,20.0,val,c1ccc(NCC2CCN(c3nc4ccccc4n4nnnc34)C2)nc1 +473325,Cc1nnc2ccc(N3CC4CN(c5cccnc5C#N)CC4C3)nn12,391.16365,[M+FA]-,20.0,val,Cc1nnc2ccc(N3CC4CN(c5cccnc5C#N)CC4C3)nn12 +473326,Cc1nnc2ccc(N3CC4CN(c5cccnc5C#N)CC4C3)nn12,391.16365,[M+FA]-,60.0,val,Cc1nnc2ccc(N3CC4CN(c5cccnc5C#N)CC4C3)nn12 +473327,Cc1nnc2ccc(N3CC4CN(c5cccnc5C#N)CC4C3)nn12,391.16365,[M+FA]-,15.0,val,Cc1nnc2ccc(N3CC4CN(c5cccnc5C#N)CC4C3)nn12 +473328,Cc1nnc2ccc(N3CC4CN(c5cccnc5C#N)CC4C3)nn12,391.16365,[M+FA]-,20.0,val,Cc1nnc2ccc(N3CC4CN(c5cccnc5C#N)CC4C3)nn12 +473329,Cc1ccn(-c2ccc(N3CCN(c4cccnc4C#N)CC3)nn2)n1,347.17272,[M+H]+,20.0,val,Cc1ccn(-c2ccc(N3CCN(c4cccnc4C#N)CC3)nn2)n1 +473330,Cc1ccn(-c2ccc(N3CCN(c4cccnc4C#N)CC3)nn2)n1,347.17272,[M+H]+,20.0,val,Cc1ccn(-c2ccc(N3CCN(c4cccnc4C#N)CC3)nn2)n1 +473331,Cc1ccn(-c2ccc(N3CCN(c4cccnc4C#N)CC3)nn2)n1,347.17272,[M+H]+,45.0,val,Cc1ccn(-c2ccc(N3CCN(c4cccnc4C#N)CC3)nn2)n1 +473332,Cc1ccn(-c2ccc(N3CCN(c4cccnc4C#N)CC3)nn2)n1,347.17272,[M+H]+,60.0,val,Cc1ccn(-c2ccc(N3CCN(c4cccnc4C#N)CC3)nn2)n1 +473333,Cc1ccn(-c2ccc(N3CCN(c4cccnc4C#N)CC3)nn2)n1,347.17272,[M+H]+,20.0,val,Cc1ccn(-c2ccc(N3CCN(c4cccnc4C#N)CC3)nn2)n1 +473334,Cc1nc(N2CCN(c3cnccc3C#N)CC2)cc(-n2cccn2)n1,347.17272,[M+H]+,45.0,val,Cc1nc(N2CCN(c3cnccc3C#N)CC2)cc(-n2cccn2)n1 +473335,Cc1nc(N2CCN(c3cnccc3C#N)CC2)cc(-n2cccn2)n1,347.17272,[M+H]+,45.0,val,Cc1nc(N2CCN(c3cnccc3C#N)CC2)cc(-n2cccn2)n1 +473336,Cc1nc(N2CCN(c3cnccc3C#N)CC2)cc(-n2cccn2)n1,347.17272,[M+H]+,45.0,val,Cc1nc(N2CCN(c3cnccc3C#N)CC2)cc(-n2cccn2)n1 +473337,Cc1nc(N2CCN(c3cnccc3C#N)CC2)cc(-n2cccn2)n1,347.17272,[M+H]+,20.0,val,Cc1nc(N2CCN(c3cnccc3C#N)CC2)cc(-n2cccn2)n1 +473338,Cc1nc(N2CCN(c3cnccc3C#N)CC2)cc(-n2cccn2)n1,347.17272,[M+H]+,60.0,val,Cc1nc(N2CCN(c3cnccc3C#N)CC2)cc(-n2cccn2)n1 +473339,Cc1nnc2c(N3CCC4CN(c5ccc(C#N)cn5)CC43)nccn12,347.17272,[M+H]+,20.0,val,Cc1nnc2c(N3CCC4CN(c5ccc(C#N)cn5)CC43)nccn12 +473340,Cc1nnc2c(N3CCC4CN(c5ccc(C#N)cn5)CC43)nccn12,347.17272,[M+H]+,20.0,val,Cc1nnc2c(N3CCC4CN(c5ccc(C#N)cn5)CC43)nccn12 +473341,Cc1nnc2c(N3CCC4CN(c5ccc(C#N)cn5)CC43)nccn12,347.17272,[M+H]+,45.0,val,Cc1nnc2c(N3CCC4CN(c5ccc(C#N)cn5)CC43)nccn12 +473342,Cc1nnc2c(N3CCC4CN(c5ccc(C#N)cn5)CC43)nccn12,347.17272,[M+H]+,60.0,val,Cc1nnc2c(N3CCC4CN(c5ccc(C#N)cn5)CC43)nccn12 +473343,Cc1nnc2c(N3CCC4CN(c5ccc(C#N)cn5)CC43)nccn12,347.17272,[M+H]+,20.0,val,Cc1nnc2c(N3CCC4CN(c5ccc(C#N)cn5)CC43)nccn12 +473344,Cc1nnc2c(N3CCC4CN(c5ccc(C#N)cn5)CC43)nccn12,347.17272,[M+H]+,60.0,val,Cc1nnc2c(N3CCC4CN(c5ccc(C#N)cn5)CC43)nccn12 +473345,Cc1nnc2c(N3CCC4CN(c5ccc(C#N)cn5)CC43)nccn12,347.17272,[M+H]+,45.0,val,Cc1nnc2c(N3CCC4CN(c5ccc(C#N)cn5)CC43)nccn12 +473346,Cc1nnc2c(N3CCC4CN(c5ccc(C#N)cn5)CC43)nccn12,347.17272,[M+H]+,20.0,val,Cc1nnc2c(N3CCC4CN(c5ccc(C#N)cn5)CC43)nccn12 +473347,Cn1cnc2c(N3CC4CN(c5ncccc5C#N)CC4C3)ncnc21,347.17272,[M+H]+,20.0,val,Cn1cnc2c(N3CC4CN(c5ncccc5C#N)CC4C3)ncnc21 +473348,Cn1cnc2c(N3CC4CN(c5ncccc5C#N)CC4C3)ncnc21,347.17272,[M+H]+,20.0,val,Cn1cnc2c(N3CC4CN(c5ncccc5C#N)CC4C3)ncnc21 +473349,Cn1cnc2c(N3CC4CN(c5ncccc5C#N)CC4C3)ncnc21,347.17272,[M+H]+,60.0,val,Cn1cnc2c(N3CC4CN(c5ncccc5C#N)CC4C3)ncnc21 +473350,Cn1cnc2c(N3CC4CN(c5ncccc5C#N)CC4C3)ncnc21,347.17272,[M+H]+,20.0,val,Cn1cnc2c(N3CC4CN(c5ncccc5C#N)CC4C3)ncnc21 +473351,Cn1cnc2c(N3CC4CN(c5ncccc5C#N)CC4C3)ncnc21,347.17272,[M+H]+,60.0,val,Cn1cnc2c(N3CC4CN(c5ncccc5C#N)CC4C3)ncnc21 +473352,Cn1cnc2c(N3CC4CN(c5ncccc5C#N)CC4C3)ncnc21,347.17272,[M+H]+,20.0,val,Cn1cnc2c(N3CC4CN(c5ncccc5C#N)CC4C3)ncnc21 +473353,Cc1nnc2ccc(N3CC4CN(c5cccnc5C#N)CC4C3)nn12,347.17272,[M+H]+,20.0,val,Cc1nnc2ccc(N3CC4CN(c5cccnc5C#N)CC4C3)nn12 +473354,Cc1nnc2ccc(N3CC4CN(c5cccnc5C#N)CC4C3)nn12,347.17272,[M+H]+,20.0,val,Cc1nnc2ccc(N3CC4CN(c5cccnc5C#N)CC4C3)nn12 +473355,Cc1nnc2ccc(N3CC4CN(c5cccnc5C#N)CC4C3)nn12,347.17272,[M+H]+,60.0,val,Cc1nnc2ccc(N3CC4CN(c5cccnc5C#N)CC4C3)nn12 +473356,Cc1nnc2ccc(N3CC4CN(c5cccnc5C#N)CC4C3)nn12,347.17272,[M+H]+,20.0,val,Cc1nnc2ccc(N3CC4CN(c5cccnc5C#N)CC4C3)nn12 +473357,Cc1nnc2ccc(N3CC4CN(c5cccnc5C#N)CC4C3)nn12,347.17272,[M+H]+,60.0,val,Cc1nnc2ccc(N3CC4CN(c5cccnc5C#N)CC4C3)nn12 +473358,COc1ccc(/C=C/C(=O)c2c(O)cc(OC)cc2OC)cc1,315.1227,[M+H]+,20.0,val,COc1ccc(/C=C/C(=O)c2c(O)cc(OC)cc2OC)cc1 +473359,COc1ccc(/C=C/C(=O)c2c(O)cc(OC)cc2OC)cc1,315.1227,[M+H]+,20.0,val,COc1ccc(/C=C/C(=O)c2c(O)cc(OC)cc2OC)cc1 +473360,COc1ccc(/C=C/C(=O)c2c(O)cc(OC)cc2OC)cc1,315.1227,[M+H]+,60.0,val,COc1ccc(/C=C/C(=O)c2c(O)cc(OC)cc2OC)cc1 +473361,COc1ccc(/C=C/C(=O)c2c(O)cc(OC)cc2OC)cc1,315.1227,[M+H]+,30.0,val,COc1ccc(/C=C/C(=O)c2c(O)cc(OC)cc2OC)cc1 +473362,COc1ccc(/C=C/C(=O)c2c(O)cc(OC)cc2OC)cc1,315.1227,[M+H]+,20.0,val,COc1ccc(/C=C/C(=O)c2c(O)cc(OC)cc2OC)cc1 +473363,COc1ccc(/C=C/C(=O)c2c(O)cc(OC)cc2OC)cc1,315.1227,[M+H]+,60.0,val,COc1ccc(/C=C/C(=O)c2c(O)cc(OC)cc2OC)cc1 +473364,COc1ccc(/C=C/C(=O)c2c(O)cc(OC)cc2OC)cc1,315.1227,[M+H]+,30.0,val,COc1ccc(/C=C/C(=O)c2c(O)cc(OC)cc2OC)cc1 +473365,COc1ccc(/C=C/C(=O)c2c(O)cc(OC)cc2OC)cc1,315.1227,[M+H]+,20.0,val,COc1ccc(/C=C/C(=O)c2c(O)cc(OC)cc2OC)cc1 +473366,COc1ccc(/C=C/C(=O)c2c(O)cc(OC)cc2OC)cc1,315.1227,[M+H]+,20.0,val,COc1ccc(/C=C/C(=O)c2c(O)cc(OC)cc2OC)cc1 +473367,COc1ccc(/C=C/C(=O)c2c(O)cc(OC)cc2OC)cc1,315.1227,[M+H]+,20.0,val,COc1ccc(/C=C/C(=O)c2c(O)cc(OC)cc2OC)cc1 +473368,COc1ccc(/C=C/C(=O)c2c(O)cc(OC)cc2OC)cc1,315.1227,[M+H]+,60.0,val,COc1ccc(/C=C/C(=O)c2c(O)cc(OC)cc2OC)cc1 +473369,COc1ccc(/C=C/C(=O)c2c(O)cc(OC)cc2OC)cc1,315.1227,[M+H]+,30.0,val,COc1ccc(/C=C/C(=O)c2c(O)cc(OC)cc2OC)cc1 +473370,COc1ccc(/C=C/C(=O)c2c(O)cc(OC)cc2OC)cc1,315.1227,[M+H]+,20.0,val,COc1ccc(/C=C/C(=O)c2c(O)cc(OC)cc2OC)cc1 +473371,CCOc1ccc(C(=O)c2ccccc2C(=O)O)cc1OCC,313.10815,[M-H]-,20.0,val,CCOc1ccc(C(=O)c2ccccc2C(=O)O)cc1OCC +473372,CCOc1ccc(C(=O)c2ccccc2C(=O)O)cc1OCC,313.10815,[M-H]-,20.0,val,CCOc1ccc(C(=O)c2ccccc2C(=O)O)cc1OCC +473373,CCOc1ccc(C(=O)c2ccccc2C(=O)O)cc1OCC,313.10815,[M-H]-,60.0,val,CCOc1ccc(C(=O)c2ccccc2C(=O)O)cc1OCC +473374,CCOc1ccc(C(=O)c2ccccc2C(=O)O)cc1OCC,313.10815,[M-H]-,30.0,val,CCOc1ccc(C(=O)c2ccccc2C(=O)O)cc1OCC +473375,CCOc1ccc(C(=O)c2ccccc2C(=O)O)cc1OCC,313.10815,[M-H]-,20.0,val,CCOc1ccc(C(=O)c2ccccc2C(=O)O)cc1OCC +473376,CCOc1ccc(C(=O)c2ccccc2C(=O)O)cc1OCC,313.10815,[M-H]-,60.0,val,CCOc1ccc(C(=O)c2ccccc2C(=O)O)cc1OCC +473377,CCOc1ccc(C(=O)c2ccccc2C(=O)O)cc1OCC,313.10815,[M-H]-,30.0,val,CCOc1ccc(C(=O)c2ccccc2C(=O)O)cc1OCC +473378,CCOc1ccc(C(=O)c2ccccc2C(=O)O)cc1OCC,313.10815,[M-H]-,20.0,val,CCOc1ccc(C(=O)c2ccccc2C(=O)O)cc1OCC +473379,COc1ccc(CC(=O)OCC(=O)c2ccc(OC)cc2)cc1,315.1227,[M+H]+,20.0,val,COc1ccc(CC(=O)OCC(=O)c2ccc(OC)cc2)cc1 +473380,COc1ccc(CC(=O)OCC(=O)c2ccc(OC)cc2)cc1,315.1227,[M+H]+,20.0,val,COc1ccc(CC(=O)OCC(=O)c2ccc(OC)cc2)cc1 +473381,COc1ccc(CC(=O)OCC(=O)c2ccc(OC)cc2)cc1,315.1227,[M+H]+,60.0,val,COc1ccc(CC(=O)OCC(=O)c2ccc(OC)cc2)cc1 +473382,COc1ccc(CC(=O)OCC(=O)c2ccc(OC)cc2)cc1,315.1227,[M+H]+,15.0,val,COc1ccc(CC(=O)OCC(=O)c2ccc(OC)cc2)cc1 +473383,COc1ccc(CC(=O)OCC(=O)c2ccc(OC)cc2)cc1,315.1227,[M+H]+,20.0,val,COc1ccc(CC(=O)OCC(=O)c2ccc(OC)cc2)cc1 +473384,COc1ccc2c(c1)OC(c1ccc(OC)c(OC)c1)CC2=O,315.1227,[M+H]+,20.0,val,COc1ccc2c(c1)OC(c1ccc(OC)c(OC)c1)CC2=O +473385,COc1ccc2c(c1)OC(c1ccc(OC)c(OC)c1)CC2=O,315.1227,[M+H]+,20.0,val,COc1ccc2c(c1)OC(c1ccc(OC)c(OC)c1)CC2=O +473386,COc1ccc2c(c1)OC(c1ccc(OC)c(OC)c1)CC2=O,315.1227,[M+H]+,60.0,val,COc1ccc2c(c1)OC(c1ccc(OC)c(OC)c1)CC2=O +473387,COc1ccc2c(c1)OC(c1ccc(OC)c(OC)c1)CC2=O,315.1227,[M+H]+,30.0,val,COc1ccc2c(c1)OC(c1ccc(OC)c(OC)c1)CC2=O +473388,COc1ccc2c(c1)OC(c1ccc(OC)c(OC)c1)CC2=O,315.1227,[M+H]+,20.0,val,COc1ccc2c(c1)OC(c1ccc(OC)c(OC)c1)CC2=O +473389,CCOc1ccc(C(=O)c2ccccc2C(=O)O)cc1OCC,297.11214,[M+H-H2O]+,20.0,val,CCOc1ccc(C(=O)c2ccccc2C(=O)O)cc1OCC +473390,CCOc1ccc(C(=O)c2ccccc2C(=O)O)cc1OCC,297.11214,[M+H-H2O]+,20.0,val,CCOc1ccc(C(=O)c2ccccc2C(=O)O)cc1OCC +473391,CCOc1ccc(C(=O)c2ccccc2C(=O)O)cc1OCC,297.11214,[M+H-H2O]+,60.0,val,CCOc1ccc(C(=O)c2ccccc2C(=O)O)cc1OCC +473392,CCOc1ccc(C(=O)c2ccccc2C(=O)O)cc1OCC,297.11214,[M+H-H2O]+,30.0,val,CCOc1ccc(C(=O)c2ccccc2C(=O)O)cc1OCC +473393,CCOc1ccc(C(=O)c2ccccc2C(=O)O)cc1OCC,297.11214,[M+H-H2O]+,20.0,val,CCOc1ccc(C(=O)c2ccccc2C(=O)O)cc1OCC +473394,CCOc1ccc(C(=O)c2ccccc2C(=O)O)cc1OCC,315.1227,[M+H]+,20.0,val,CCOc1ccc(C(=O)c2ccccc2C(=O)O)cc1OCC +473395,CCOc1ccc(C(=O)c2ccccc2C(=O)O)cc1OCC,315.1227,[M+H]+,20.0,val,CCOc1ccc(C(=O)c2ccccc2C(=O)O)cc1OCC +473396,CCOc1ccc(C(=O)c2ccccc2C(=O)O)cc1OCC,315.1227,[M+H]+,60.0,val,CCOc1ccc(C(=O)c2ccccc2C(=O)O)cc1OCC +473397,CCOc1ccc(C(=O)c2ccccc2C(=O)O)cc1OCC,315.1227,[M+H]+,15.0,val,CCOc1ccc(C(=O)c2ccccc2C(=O)O)cc1OCC +473398,CCOc1ccc(C(=O)c2ccccc2C(=O)O)cc1OCC,315.1227,[M+H]+,20.0,val,CCOc1ccc(C(=O)c2ccccc2C(=O)O)cc1OCC +473399,COc1cc(/C=C/C(=O)OCCc2ccc(O)cc2)ccc1O,313.10815,[M-H]-,20.0,val,COc1cc(/C=C/C(=O)OCCc2ccc(O)cc2)ccc1O +473400,COc1cc(/C=C/C(=O)OCCc2ccc(O)cc2)ccc1O,313.10815,[M-H]-,20.0,val,COc1cc(/C=C/C(=O)OCCc2ccc(O)cc2)ccc1O +473401,COc1cc(/C=C/C(=O)OCCc2ccc(O)cc2)ccc1O,313.10815,[M-H]-,60.0,val,COc1cc(/C=C/C(=O)OCCc2ccc(O)cc2)ccc1O +473402,COc1cc(/C=C/C(=O)OCCc2ccc(O)cc2)ccc1O,313.10815,[M-H]-,30.0,val,COc1cc(/C=C/C(=O)OCCc2ccc(O)cc2)ccc1O +473403,COc1cc(/C=C/C(=O)OCCc2ccc(O)cc2)ccc1O,313.10815,[M-H]-,20.0,val,COc1cc(/C=C/C(=O)OCCc2ccc(O)cc2)ccc1O +473404,COc1ccc(C2CC(=O)c3c(OC)cc(OC)cc3O2)cc1,315.1227,[M+H]+,20.0,val,COc1ccc(C2CC(=O)c3c(OC)cc(OC)cc3O2)cc1 +473405,COc1ccc(C2CC(=O)c3c(OC)cc(OC)cc3O2)cc1,315.1227,[M+H]+,20.0,val,COc1ccc(C2CC(=O)c3c(OC)cc(OC)cc3O2)cc1 +473406,COc1ccc(C2CC(=O)c3c(OC)cc(OC)cc3O2)cc1,315.1227,[M+H]+,60.0,val,COc1ccc(C2CC(=O)c3c(OC)cc(OC)cc3O2)cc1 +473407,COc1ccc(C2CC(=O)c3c(OC)cc(OC)cc3O2)cc1,315.1227,[M+H]+,30.0,val,COc1ccc(C2CC(=O)c3c(OC)cc(OC)cc3O2)cc1 +473408,COc1ccc(C2CC(=O)c3c(OC)cc(OC)cc3O2)cc1,315.1227,[M+H]+,20.0,val,COc1ccc(C2CC(=O)c3c(OC)cc(OC)cc3O2)cc1 +473409,COc1ccc(C2CC(=O)c3c(OC)cc(OC)cc3O2)cc1,315.1227,[M+H]+,30.0,val,COc1ccc(C2CC(=O)c3c(OC)cc(OC)cc3O2)cc1 +473410,COc1ccc(C2CC(=O)c3c(OC)cc(OC)cc3O2)cc1,315.1227,[M+H]+,60.0,val,COc1ccc(C2CC(=O)c3c(OC)cc(OC)cc3O2)cc1 +473411,COc1ccc(C2CC(=O)c3c(OC)cc(OC)cc3O2)cc1,315.1227,[M+H]+,20.0,val,COc1ccc(C2CC(=O)c3c(OC)cc(OC)cc3O2)cc1 +473412,COc1ccc(C2CC(=O)c3c(OC)cc(OC)cc3O2)cc1,337.10464,[M+Na]+,20.0,val,COc1ccc(C2CC(=O)c3c(OC)cc(OC)cc3O2)cc1 +473413,COc1ccc(C2CC(=O)c3c(OC)cc(OC)cc3O2)cc1,337.10464,[M+Na]+,20.0,val,COc1ccc(C2CC(=O)c3c(OC)cc(OC)cc3O2)cc1 +473414,COc1ccc(/C=C/C(=O)c2c(O)cc(OC)cc2OC)cc1,315.1227,[M+H]+,20.0,val,COc1ccc(/C=C/C(=O)c2c(O)cc(OC)cc2OC)cc1 +473415,COc1ccc(/C=C/C(=O)c2c(O)cc(OC)cc2OC)cc1,315.1227,[M+H]+,20.0,val,COc1ccc(/C=C/C(=O)c2c(O)cc(OC)cc2OC)cc1 +473416,COc1ccc(/C=C/C(=O)c2c(O)cc(OC)cc2OC)cc1,315.1227,[M+H]+,60.0,val,COc1ccc(/C=C/C(=O)c2c(O)cc(OC)cc2OC)cc1 +473417,COc1ccc(/C=C/C(=O)c2c(O)cc(OC)cc2OC)cc1,315.1227,[M+H]+,30.0,val,COc1ccc(/C=C/C(=O)c2c(O)cc(OC)cc2OC)cc1 +473418,COc1ccc(/C=C/C(=O)c2c(O)cc(OC)cc2OC)cc1,315.1227,[M+H]+,20.0,val,COc1ccc(/C=C/C(=O)c2c(O)cc(OC)cc2OC)cc1 +473419,COc1ccc(/C=C/C(=O)c2c(O)cc(OC)cc2OC)cc1,315.1227,[M+H]+,60.0,val,COc1ccc(/C=C/C(=O)c2c(O)cc(OC)cc2OC)cc1 +473420,COc1ccc(/C=C/C(=O)c2c(O)cc(OC)cc2OC)cc1,315.1227,[M+H]+,30.0,val,COc1ccc(/C=C/C(=O)c2c(O)cc(OC)cc2OC)cc1 +473421,COc1ccc(/C=C/C(=O)c2c(O)cc(OC)cc2OC)cc1,315.1227,[M+H]+,20.0,val,COc1ccc(/C=C/C(=O)c2c(O)cc(OC)cc2OC)cc1 +473422,CCn1cnnc1C1CCN(C(=O)c2cc3c(ccc(Cl)c3Cl)[nH]2)CC1,390.08939,[M-H]-,20.0,val,CCn1cnnc1C1CCN(C(=O)c2cc3c(Cl)c(Cl)ccc3[nH]2)CC1 +473423,CCn1cnnc1C1CCN(C(=O)c2cc3c(ccc(Cl)c3Cl)[nH]2)CC1,390.08939,[M-H]-,20.0,val,CCn1cnnc1C1CCN(C(=O)c2cc3c(Cl)c(Cl)ccc3[nH]2)CC1 +473424,CCn1cnnc1C1CCN(C(=O)c2cc3c(ccc(Cl)c3Cl)[nH]2)CC1,390.08939,[M-H]-,60.0,val,CCn1cnnc1C1CCN(C(=O)c2cc3c(Cl)c(Cl)ccc3[nH]2)CC1 +473425,CCn1cnnc1C1CCN(C(=O)c2cc3c(ccc(Cl)c3Cl)[nH]2)CC1,390.08939,[M-H]-,20.0,val,CCn1cnnc1C1CCN(C(=O)c2cc3c(Cl)c(Cl)ccc3[nH]2)CC1 +473426,CCn1cnnc1C1CCN(C(=O)c2cc3c(ccc(Cl)c3Cl)[nH]2)CC1,390.08939,[M-H]-,60.0,val,CCn1cnnc1C1CCN(C(=O)c2cc3c(Cl)c(Cl)ccc3[nH]2)CC1 +473427,CCn1cnnc1C1CCN(C(=O)c2cc3c(ccc(Cl)c3Cl)[nH]2)CC1,390.08939,[M-H]-,20.0,val,CCn1cnnc1C1CCN(C(=O)c2cc3c(Cl)c(Cl)ccc3[nH]2)CC1 +473428,CCn1cnnc1C1CCN(C(=O)c2cc3c(ccc(Cl)c3Cl)[nH]2)CC1,426.06607,[M+Cl]-,20.0,val,CCn1cnnc1C1CCN(C(=O)c2cc3c(Cl)c(Cl)ccc3[nH]2)CC1 +473429,CCn1cnnc1C1CCN(C(=O)c2cc3c(ccc(Cl)c3Cl)[nH]2)CC1,426.06607,[M+Cl]-,20.0,val,CCn1cnnc1C1CCN(C(=O)c2cc3c(Cl)c(Cl)ccc3[nH]2)CC1 +473430,CCn1cnnc1C1CCN(C(=O)c2cc3c(ccc(Cl)c3Cl)[nH]2)CC1,426.06607,[M+Cl]-,60.0,val,CCn1cnnc1C1CCN(C(=O)c2cc3c(Cl)c(Cl)ccc3[nH]2)CC1 +473431,CCn1cnnc1C1CCN(C(=O)c2cc3c(ccc(Cl)c3Cl)[nH]2)CC1,426.06607,[M+Cl]-,15.0,val,CCn1cnnc1C1CCN(C(=O)c2cc3c(Cl)c(Cl)ccc3[nH]2)CC1 +473432,CCn1cnnc1C1CCN(C(=O)c2cc3c(ccc(Cl)c3Cl)[nH]2)CC1,426.06607,[M+Cl]-,20.0,val,CCn1cnnc1C1CCN(C(=O)c2cc3c(Cl)c(Cl)ccc3[nH]2)CC1 +473433,CCn1cnnc1C1CCN(C(=O)c2cc3c(ccc(Cl)c3Cl)[nH]2)CC1,436.09487,[M+FA]-,20.0,val,CCn1cnnc1C1CCN(C(=O)c2cc3c(Cl)c(Cl)ccc3[nH]2)CC1 +473434,CCn1cnnc1C1CCN(C(=O)c2cc3c(ccc(Cl)c3Cl)[nH]2)CC1,436.09487,[M+FA]-,20.0,val,CCn1cnnc1C1CCN(C(=O)c2cc3c(Cl)c(Cl)ccc3[nH]2)CC1 +473435,CCn1cnnc1C1CCN(C(=O)c2cc3c(ccc(Cl)c3Cl)[nH]2)CC1,436.09487,[M+FA]-,60.0,val,CCn1cnnc1C1CCN(C(=O)c2cc3c(Cl)c(Cl)ccc3[nH]2)CC1 +473436,CCn1cnnc1C1CCN(C(=O)c2cc3c(ccc(Cl)c3Cl)[nH]2)CC1,436.09487,[M+FA]-,15.0,val,CCn1cnnc1C1CCN(C(=O)c2cc3c(Cl)c(Cl)ccc3[nH]2)CC1 +473437,CCn1cnnc1C1CCN(C(=O)c2cc3c(ccc(Cl)c3Cl)[nH]2)CC1,436.09487,[M+FA]-,20.0,val,CCn1cnnc1C1CCN(C(=O)c2cc3c(Cl)c(Cl)ccc3[nH]2)CC1 +473438,CCn1cnnc1C1CCN(C(=O)c2cc3c(ccc(Cl)c3Cl)[nH]2)CC1,392.10394,[M+H]+,20.0,val,CCn1cnnc1C1CCN(C(=O)c2cc3c(Cl)c(Cl)ccc3[nH]2)CC1 +473439,CCn1cnnc1C1CCN(C(=O)c2cc3c(ccc(Cl)c3Cl)[nH]2)CC1,392.10394,[M+H]+,20.0,val,CCn1cnnc1C1CCN(C(=O)c2cc3c(Cl)c(Cl)ccc3[nH]2)CC1 +473440,CCn1cnnc1C1CCN(C(=O)c2cc3c(ccc(Cl)c3Cl)[nH]2)CC1,392.10394,[M+H]+,60.0,val,CCn1cnnc1C1CCN(C(=O)c2cc3c(Cl)c(Cl)ccc3[nH]2)CC1 +473441,CCn1cnnc1C1CCN(C(=O)c2cc3c(ccc(Cl)c3Cl)[nH]2)CC1,392.10394,[M+H]+,30.0,val,CCn1cnnc1C1CCN(C(=O)c2cc3c(Cl)c(Cl)ccc3[nH]2)CC1 +473442,CCn1cnnc1C1CCN(C(=O)c2cc3c(ccc(Cl)c3Cl)[nH]2)CC1,392.10394,[M+H]+,20.0,val,CCn1cnnc1C1CCN(C(=O)c2cc3c(Cl)c(Cl)ccc3[nH]2)CC1 +473443,CN1CCC(Nc2ncc3ncnc(Nc4cc(Cl)c(F)cc4)c3n2)CC1,386.13017,[M-H]-,20.0,val,CN1CCC(Nc2ncc3ncnc(Nc4ccc(F)c(Cl)c4)c3n2)CC1 +473444,CN1CCC(Nc2ncc3ncnc(Nc4cc(Cl)c(F)cc4)c3n2)CC1,386.13017,[M-H]-,20.0,val,CN1CCC(Nc2ncc3ncnc(Nc4ccc(F)c(Cl)c4)c3n2)CC1 +473445,CN1CCC(Nc2ncc3ncnc(Nc4cc(Cl)c(F)cc4)c3n2)CC1,386.13017,[M-H]-,60.0,val,CN1CCC(Nc2ncc3ncnc(Nc4ccc(F)c(Cl)c4)c3n2)CC1 +473446,CN1CCC(Nc2ncc3ncnc(Nc4cc(Cl)c(F)cc4)c3n2)CC1,386.13017,[M-H]-,20.0,val,CN1CCC(Nc2ncc3ncnc(Nc4ccc(F)c(Cl)c4)c3n2)CC1 +473447,CN1CCC(Nc2ncc3ncnc(Nc4cc(Cl)c(F)cc4)c3n2)CC1,386.13017,[M-H]-,60.0,val,CN1CCC(Nc2ncc3ncnc(Nc4ccc(F)c(Cl)c4)c3n2)CC1 +473448,CN1CCC(Nc2ncc3ncnc(Nc4cc(Cl)c(F)cc4)c3n2)CC1,388.14473,[M+H]+,20.0,val,CN1CCC(Nc2ncc3ncnc(Nc4ccc(F)c(Cl)c4)c3n2)CC1 +473449,CN1CCC(Nc2ncc3ncnc(Nc4cc(Cl)c(F)cc4)c3n2)CC1,388.14473,[M+H]+,20.0,val,CN1CCC(Nc2ncc3ncnc(Nc4ccc(F)c(Cl)c4)c3n2)CC1 +473450,CN1CCC(Nc2ncc3ncnc(Nc4cc(Cl)c(F)cc4)c3n2)CC1,388.14473,[M+H]+,60.0,val,CN1CCC(Nc2ncc3ncnc(Nc4ccc(F)c(Cl)c4)c3n2)CC1 +473451,CN1CCC(Nc2ncc3ncnc(Nc4cc(Cl)c(F)cc4)c3n2)CC1,388.14473,[M+H]+,15.0,val,CN1CCC(Nc2ncc3ncnc(Nc4ccc(F)c(Cl)c4)c3n2)CC1 +473452,CN1CCC(Nc2ncc3ncnc(Nc4cc(Cl)c(F)cc4)c3n2)CC1,388.14473,[M+H]+,20.0,val,CN1CCC(Nc2ncc3ncnc(Nc4ccc(F)c(Cl)c4)c3n2)CC1 +473453,O=C(c1coc(C2CCOCC2)n1)N1CCCSc2c1cc(Cl)cc2,379.08777,[M+H]+,20.0,val,O=C(c1coc(C2CCOCC2)n1)N1CCCSc2ccc(Cl)cc21 +473454,O=C(c1coc(C2CCOCC2)n1)N1CCCSc2c1cc(Cl)cc2,379.08777,[M+H]+,20.0,val,O=C(c1coc(C2CCOCC2)n1)N1CCCSc2ccc(Cl)cc21 +473455,O=C(c1coc(C2CCOCC2)n1)N1CCCSc2c1cc(Cl)cc2,379.08777,[M+H]+,60.0,val,O=C(c1coc(C2CCOCC2)n1)N1CCCSc2ccc(Cl)cc21 +473456,O=C(c1coc(C2CCOCC2)n1)N1CCCSc2c1cc(Cl)cc2,379.08777,[M+H]+,20.0,val,O=C(c1coc(C2CCOCC2)n1)N1CCCSc2ccc(Cl)cc21 +473457,O=C(c1coc(C2CCOCC2)n1)N1CCCSc2c1cc(Cl)cc2,379.08777,[M+H]+,45.0,val,O=C(c1coc(C2CCOCC2)n1)N1CCCSc2ccc(Cl)cc21 +473458,O=C(c1coc(C2CCOCC2)n1)N1CCCSc2c1cc(Cl)cc2,379.08777,[M+H]+,60.0,val,O=C(c1coc(C2CCOCC2)n1)N1CCCSc2ccc(Cl)cc21 +473459,O=C(c1coc(C2CCOCC2)n1)N1CCCSc2c1cc(Cl)cc2,379.08777,[M+H]+,20.0,val,O=C(c1coc(C2CCOCC2)n1)N1CCCSc2ccc(Cl)cc21 +473460,O=C(c1coc(C2CCOCC2)n1)N1CCCSc2c1cc(Cl)cc2,379.08777,[M+H]+,45.0,val,O=C(c1coc(C2CCOCC2)n1)N1CCCSc2ccc(Cl)cc21 +473461,CCN1C(=O)CCc2cc(NS(=O)(=O)Cc3cccc(Cl)c3)ccc21,377.07322,[M-H]-,20.0,val,CCN1C(=O)CCc2cc(NS(=O)(=O)Cc3cccc(Cl)c3)ccc21 +473462,CCN1C(=O)CCc2cc(NS(=O)(=O)Cc3cccc(Cl)c3)ccc21,377.07322,[M-H]-,20.0,val,CCN1C(=O)CCc2cc(NS(=O)(=O)Cc3cccc(Cl)c3)ccc21 +473463,CCN1C(=O)CCc2cc(NS(=O)(=O)Cc3cccc(Cl)c3)ccc21,377.07322,[M-H]-,45.0,val,CCN1C(=O)CCc2cc(NS(=O)(=O)Cc3cccc(Cl)c3)ccc21 +473464,CCN1C(=O)CCc2cc(NS(=O)(=O)Cc3cccc(Cl)c3)ccc21,377.07322,[M-H]-,60.0,val,CCN1C(=O)CCc2cc(NS(=O)(=O)Cc3cccc(Cl)c3)ccc21 +473465,CCN1C(=O)CCc2cc(NS(=O)(=O)Cc3cccc(Cl)c3)ccc21,377.07322,[M-H]-,20.0,val,CCN1C(=O)CCc2cc(NS(=O)(=O)Cc3cccc(Cl)c3)ccc21 +473466,CCN1C(=O)CCc2cc(NS(=O)(=O)Cc3cccc(Cl)c3)ccc21,377.07322,[M-H]-,45.0,val,CCN1C(=O)CCc2cc(NS(=O)(=O)Cc3cccc(Cl)c3)ccc21 +473467,CCN1C(=O)CCc2cc(NS(=O)(=O)Cc3cccc(Cl)c3)ccc21,377.07322,[M-H]-,20.0,val,CCN1C(=O)CCc2cc(NS(=O)(=O)Cc3cccc(Cl)c3)ccc21 +473468,CCN1C(=O)CCc2cc(NS(=O)(=O)Cc3cccc(Cl)c3)ccc21,377.07322,[M-H]-,60.0,val,CCN1C(=O)CCc2cc(NS(=O)(=O)Cc3cccc(Cl)c3)ccc21 +473469,CCN1C(=O)CCc2cc(NS(=O)(=O)Cc3cccc(Cl)c3)ccc21,413.04989,[M+Cl]-,20.0,val,CCN1C(=O)CCc2cc(NS(=O)(=O)Cc3cccc(Cl)c3)ccc21 +473470,CCN1C(=O)CCc2cc(NS(=O)(=O)Cc3cccc(Cl)c3)ccc21,413.04989,[M+Cl]-,20.0,val,CCN1C(=O)CCc2cc(NS(=O)(=O)Cc3cccc(Cl)c3)ccc21 +473471,CCN1C(=O)CCc2cc(NS(=O)(=O)Cc3cccc(Cl)c3)ccc21,413.04989,[M+Cl]-,60.0,val,CCN1C(=O)CCc2cc(NS(=O)(=O)Cc3cccc(Cl)c3)ccc21 +473472,CCN1C(=O)CCc2cc(NS(=O)(=O)Cc3cccc(Cl)c3)ccc21,413.04989,[M+Cl]-,15.0,val,CCN1C(=O)CCc2cc(NS(=O)(=O)Cc3cccc(Cl)c3)ccc21 +473473,CCN1C(=O)CCc2cc(NS(=O)(=O)Cc3cccc(Cl)c3)ccc21,413.04989,[M+Cl]-,20.0,val,CCN1C(=O)CCc2cc(NS(=O)(=O)Cc3cccc(Cl)c3)ccc21 +473474,CCN1C(=O)CCc2cc(NS(=O)(=O)Cc3cccc(Cl)c3)ccc21,379.08777,[M+H]+,20.0,val,CCN1C(=O)CCc2cc(NS(=O)(=O)Cc3cccc(Cl)c3)ccc21 +473475,CCN1C(=O)CCc2cc(NS(=O)(=O)Cc3cccc(Cl)c3)ccc21,379.08777,[M+H]+,20.0,val,CCN1C(=O)CCc2cc(NS(=O)(=O)Cc3cccc(Cl)c3)ccc21 +473476,CCN1C(=O)CCc2cc(NS(=O)(=O)Cc3cccc(Cl)c3)ccc21,379.08777,[M+H]+,45.0,val,CCN1C(=O)CCc2cc(NS(=O)(=O)Cc3cccc(Cl)c3)ccc21 +473477,CCN1C(=O)CCc2cc(NS(=O)(=O)Cc3cccc(Cl)c3)ccc21,379.08777,[M+H]+,60.0,val,CCN1C(=O)CCc2cc(NS(=O)(=O)Cc3cccc(Cl)c3)ccc21 +473478,CCN1C(=O)CCc2cc(NS(=O)(=O)Cc3cccc(Cl)c3)ccc21,379.08777,[M+H]+,20.0,val,CCN1C(=O)CCc2cc(NS(=O)(=O)Cc3cccc(Cl)c3)ccc21 +473479,Cc1cccc(OCC(=O)Nc2ccc(Cl)c(N3CCCS3(=O)=O)c2)c1,393.06813,[M-H]-,20.0,val,Cc1cccc(OCC(=O)Nc2ccc(Cl)c(N3CCCS3(=O)=O)c2)c1 +473480,Cc1cccc(OCC(=O)Nc2ccc(Cl)c(N3CCCS3(=O)=O)c2)c1,393.06813,[M-H]-,20.0,val,Cc1cccc(OCC(=O)Nc2ccc(Cl)c(N3CCCS3(=O)=O)c2)c1 +473481,Cc1cccc(OCC(=O)Nc2ccc(Cl)c(N3CCCS3(=O)=O)c2)c1,393.06813,[M-H]-,60.0,val,Cc1cccc(OCC(=O)Nc2ccc(Cl)c(N3CCCS3(=O)=O)c2)c1 +473482,Cc1cccc(OCC(=O)Nc2ccc(Cl)c(N3CCCS3(=O)=O)c2)c1,393.06813,[M-H]-,30.0,val,Cc1cccc(OCC(=O)Nc2ccc(Cl)c(N3CCCS3(=O)=O)c2)c1 +473483,Cc1cccc(OCC(=O)Nc2ccc(Cl)c(N3CCCS3(=O)=O)c2)c1,393.06813,[M-H]-,20.0,val,Cc1cccc(OCC(=O)Nc2ccc(Cl)c(N3CCCS3(=O)=O)c2)c1 +473484,Cc1cccc(OCC(=O)Nc2ccc(Cl)c(N3CCCS3(=O)=O)c2)c1,429.04481,[M+Cl]-,20.0,val,Cc1cccc(OCC(=O)Nc2ccc(Cl)c(N3CCCS3(=O)=O)c2)c1 +473485,Cc1cccc(OCC(=O)Nc2ccc(Cl)c(N3CCCS3(=O)=O)c2)c1,429.04481,[M+Cl]-,20.0,val,Cc1cccc(OCC(=O)Nc2ccc(Cl)c(N3CCCS3(=O)=O)c2)c1 +473486,Cc1cccc(OCC(=O)Nc2ccc(Cl)c(N3CCCS3(=O)=O)c2)c1,429.04481,[M+Cl]-,60.0,val,Cc1cccc(OCC(=O)Nc2ccc(Cl)c(N3CCCS3(=O)=O)c2)c1 +473487,Cc1cccc(OCC(=O)Nc2ccc(Cl)c(N3CCCS3(=O)=O)c2)c1,429.04481,[M+Cl]-,15.0,val,Cc1cccc(OCC(=O)Nc2ccc(Cl)c(N3CCCS3(=O)=O)c2)c1 +473488,Cc1cccc(OCC(=O)Nc2ccc(Cl)c(N3CCCS3(=O)=O)c2)c1,439.07361,[M+FA]-,20.0,val,Cc1cccc(OCC(=O)Nc2ccc(Cl)c(N3CCCS3(=O)=O)c2)c1 +473489,Cc1cccc(OCC(=O)Nc2ccc(Cl)c(N3CCCS3(=O)=O)c2)c1,439.07361,[M+FA]-,20.0,val,Cc1cccc(OCC(=O)Nc2ccc(Cl)c(N3CCCS3(=O)=O)c2)c1 +473490,Cc1cccc(OCC(=O)Nc2ccc(Cl)c(N3CCCS3(=O)=O)c2)c1,439.07361,[M+FA]-,60.0,val,Cc1cccc(OCC(=O)Nc2ccc(Cl)c(N3CCCS3(=O)=O)c2)c1 +473491,Cc1cccc(OCC(=O)Nc2ccc(Cl)c(N3CCCS3(=O)=O)c2)c1,439.07361,[M+FA]-,15.0,val,Cc1cccc(OCC(=O)Nc2ccc(Cl)c(N3CCCS3(=O)=O)c2)c1 +473492,Cc1cccc(OCC(=O)Nc2ccc(Cl)c(N3CCCS3(=O)=O)c2)c1,439.07361,[M+FA]-,20.0,val,Cc1cccc(OCC(=O)Nc2ccc(Cl)c(N3CCCS3(=O)=O)c2)c1 +473493,COc1ccc(Cl)cc1C(=O)Nc1ccc(N2CCCCS2(=O)=O)cc1,395.08268,[M+H]+,30.0,val,COc1ccc(Cl)cc1C(=O)Nc1ccc(N2CCCCS2(=O)=O)cc1 +473494,COc1ccc(Cl)cc1C(=O)Nc1ccc(N2CCCCS2(=O)=O)cc1,395.08268,[M+H]+,30.0,val,COc1ccc(Cl)cc1C(=O)Nc1ccc(N2CCCCS2(=O)=O)cc1 +473495,COc1ccc(Cl)cc1C(=O)Nc1ccc(N2CCCCS2(=O)=O)cc1,395.08268,[M+H]+,20.0,val,COc1ccc(Cl)cc1C(=O)Nc1ccc(N2CCCCS2(=O)=O)cc1 +473496,COc1ccc(Cl)cc1C(=O)Nc1ccc(N2CCCCS2(=O)=O)cc1,395.08268,[M+H]+,60.0,val,COc1ccc(Cl)cc1C(=O)Nc1ccc(N2CCCCS2(=O)=O)cc1 +473497,COc1ccc(Cl)cc1C(=O)Nc1ccc(N2CCCCS2(=O)=O)cc1,395.08268,[M+H]+,30.0,val,COc1ccc(Cl)cc1C(=O)Nc1ccc(N2CCCCS2(=O)=O)cc1 +473498,Cc1cccc(OCC(=O)Nc2ccc(Cl)c(N3CCCS3(=O)=O)c2)c1,395.08268,[M+H]+,20.0,val,Cc1cccc(OCC(=O)Nc2ccc(Cl)c(N3CCCS3(=O)=O)c2)c1 +473499,Cc1cccc(OCC(=O)Nc2ccc(Cl)c(N3CCCS3(=O)=O)c2)c1,395.08268,[M+H]+,20.0,val,Cc1cccc(OCC(=O)Nc2ccc(Cl)c(N3CCCS3(=O)=O)c2)c1 +473500,Cc1cccc(OCC(=O)Nc2ccc(Cl)c(N3CCCS3(=O)=O)c2)c1,395.08268,[M+H]+,60.0,val,Cc1cccc(OCC(=O)Nc2ccc(Cl)c(N3CCCS3(=O)=O)c2)c1 +473501,Cc1cccc(OCC(=O)Nc2ccc(Cl)c(N3CCCS3(=O)=O)c2)c1,395.08268,[M+H]+,30.0,val,Cc1cccc(OCC(=O)Nc2ccc(Cl)c(N3CCCS3(=O)=O)c2)c1 +473502,Cc1cccc(OCC(=O)Nc2ccc(Cl)c(N3CCCS3(=O)=O)c2)c1,395.08268,[M+H]+,20.0,val,Cc1cccc(OCC(=O)Nc2ccc(Cl)c(N3CCCS3(=O)=O)c2)c1 +473503,COCCn1cc(C(=O)NC(C)c2cc(C(F)(F)F)ccc2)ccc1=O,367.1275,[M-H]-,20.0,val,COCCn1cc(C(=O)NC(C)c2cccc(C(F)(F)F)c2)ccc1=O +473504,COCCn1cc(C(=O)NC(C)c2cc(C(F)(F)F)ccc2)ccc1=O,367.1275,[M-H]-,20.0,val,COCCn1cc(C(=O)NC(C)c2cccc(C(F)(F)F)c2)ccc1=O +473505,COCCn1cc(C(=O)NC(C)c2cc(C(F)(F)F)ccc2)ccc1=O,367.1275,[M-H]-,30.0,val,COCCn1cc(C(=O)NC(C)c2cccc(C(F)(F)F)c2)ccc1=O +473506,COCCn1cc(C(=O)NC(C)c2cc(C(F)(F)F)ccc2)ccc1=O,367.1275,[M-H]-,60.0,val,COCCn1cc(C(=O)NC(C)c2cccc(C(F)(F)F)c2)ccc1=O +473507,COCCn1cc(C(=O)NC(C)c2cc(C(F)(F)F)ccc2)ccc1=O,367.1275,[M-H]-,20.0,val,COCCn1cc(C(=O)NC(C)c2cccc(C(F)(F)F)c2)ccc1=O +473508,COCCn1cc(C(=O)NC(C)c2cc(C(F)(F)F)ccc2)ccc1=O,367.1275,[M-H]-,45.0,val,COCCn1cc(C(=O)NC(C)c2cccc(C(F)(F)F)c2)ccc1=O +473509,COCCn1cc(C(=O)NC(C)c2cc(C(F)(F)F)ccc2)ccc1=O,367.1275,[M-H]-,60.0,val,COCCn1cc(C(=O)NC(C)c2cccc(C(F)(F)F)c2)ccc1=O +473510,COCCn1cc(C(=O)NC(C)c2cc(C(F)(F)F)ccc2)ccc1=O,367.1275,[M-H]-,20.0,val,COCCn1cc(C(=O)NC(C)c2cccc(C(F)(F)F)c2)ccc1=O +473511,COCCn1cc(C(=O)NC(C)c2cc(C(F)(F)F)ccc2)ccc1=O,403.10418,[M+Cl]-,20.0,val,COCCn1cc(C(=O)NC(C)c2cccc(C(F)(F)F)c2)ccc1=O +473512,COCCn1cc(C(=O)NC(C)c2cc(C(F)(F)F)ccc2)ccc1=O,403.10418,[M+Cl]-,20.0,val,COCCn1cc(C(=O)NC(C)c2cccc(C(F)(F)F)c2)ccc1=O +473513,COCCn1cc(C(=O)NC(C)c2cc(C(F)(F)F)ccc2)ccc1=O,403.10418,[M+Cl]-,60.0,val,COCCn1cc(C(=O)NC(C)c2cccc(C(F)(F)F)c2)ccc1=O +473514,COCCn1cc(C(=O)NC(C)c2cc(C(F)(F)F)ccc2)ccc1=O,403.10418,[M+Cl]-,15.0,val,COCCn1cc(C(=O)NC(C)c2cccc(C(F)(F)F)c2)ccc1=O +473515,COCCn1cc(C(=O)NC(C)c2cc(C(F)(F)F)ccc2)ccc1=O,403.10418,[M+Cl]-,20.0,val,COCCn1cc(C(=O)NC(C)c2cccc(C(F)(F)F)c2)ccc1=O +473516,COCCn1cc(C(=O)NC(C)c2cc(C(F)(F)F)ccc2)ccc1=O,413.13298,[M+FA]-,20.0,val,COCCn1cc(C(=O)NC(C)c2cccc(C(F)(F)F)c2)ccc1=O +473517,COCCn1cc(C(=O)NC(C)c2cc(C(F)(F)F)ccc2)ccc1=O,413.13298,[M+FA]-,20.0,val,COCCn1cc(C(=O)NC(C)c2cccc(C(F)(F)F)c2)ccc1=O +473518,COCCn1cc(C(=O)NC(C)c2cc(C(F)(F)F)ccc2)ccc1=O,413.13298,[M+FA]-,60.0,val,COCCn1cc(C(=O)NC(C)c2cccc(C(F)(F)F)c2)ccc1=O +473519,COCCn1cc(C(=O)NC(C)c2cc(C(F)(F)F)ccc2)ccc1=O,413.13298,[M+FA]-,15.0,val,COCCn1cc(C(=O)NC(C)c2cccc(C(F)(F)F)c2)ccc1=O +473520,COCCn1cc(C(=O)NC(C)c2cc(C(F)(F)F)ccc2)ccc1=O,413.13298,[M+FA]-,20.0,val,COCCn1cc(C(=O)NC(C)c2cccc(C(F)(F)F)c2)ccc1=O +473521,COCCn1cc(C(=O)NC(C)c2cc(C(F)(F)F)ccc2)ccc1=O,413.13298,[M+FA]-,60.0,val,COCCn1cc(C(=O)NC(C)c2cccc(C(F)(F)F)c2)ccc1=O +473522,COCCn1cc(C(=O)NC(C)c2cc(C(F)(F)F)ccc2)ccc1=O,413.13298,[M+FA]-,15.0,val,COCCn1cc(C(=O)NC(C)c2cccc(C(F)(F)F)c2)ccc1=O +473523,COCCn1cc(C(=O)NC(C)c2cc(C(F)(F)F)ccc2)ccc1=O,413.13298,[M+FA]-,20.0,val,COCCn1cc(C(=O)NC(C)c2cccc(C(F)(F)F)c2)ccc1=O +473524,COCCn1cc(C(=O)NC(C)c2cc(C(F)(F)F)ccc2)ccc1=O,369.14205,[M+H]+,20.0,val,COCCn1cc(C(=O)NC(C)c2cccc(C(F)(F)F)c2)ccc1=O +473525,COCCn1cc(C(=O)NC(C)c2cc(C(F)(F)F)ccc2)ccc1=O,369.14205,[M+H]+,20.0,val,COCCn1cc(C(=O)NC(C)c2cccc(C(F)(F)F)c2)ccc1=O +473526,COCCn1cc(C(=O)NC(C)c2cc(C(F)(F)F)ccc2)ccc1=O,369.14205,[M+H]+,60.0,val,COCCn1cc(C(=O)NC(C)c2cccc(C(F)(F)F)c2)ccc1=O +473527,COCCn1cc(C(=O)NC(C)c2cc(C(F)(F)F)ccc2)ccc1=O,369.14205,[M+H]+,30.0,val,COCCn1cc(C(=O)NC(C)c2cccc(C(F)(F)F)c2)ccc1=O +473528,COCCn1cc(C(=O)NC(C)c2cc(C(F)(F)F)ccc2)ccc1=O,369.14205,[M+H]+,20.0,val,COCCn1cc(C(=O)NC(C)c2cccc(C(F)(F)F)c2)ccc1=O +473529,COCCn1cc(C(=O)NC(C)c2cc(C(F)(F)F)ccc2)ccc1=O,369.14205,[M+H]+,60.0,val,COCCn1cc(C(=O)NC(C)c2cccc(C(F)(F)F)c2)ccc1=O +473530,COCCn1cc(C(=O)NC(C)c2cc(C(F)(F)F)ccc2)ccc1=O,369.14205,[M+H]+,30.0,val,COCCn1cc(C(=O)NC(C)c2cccc(C(F)(F)F)c2)ccc1=O +473531,COCCn1cc(C(=O)NC(C)c2cc(C(F)(F)F)ccc2)ccc1=O,369.14205,[M+H]+,20.0,val,COCCn1cc(C(=O)NC(C)c2cccc(C(F)(F)F)c2)ccc1=O +473532,COc1ccc(OCCCn2nc(C3CC3)cc(C(F)(F)F)c2=O)cc1,369.14205,[M+H]+,20.0,val,COc1ccc(OCCCn2nc(C3CC3)cc(C(F)(F)F)c2=O)cc1 +473533,COc1ccc(OCCCn2nc(C3CC3)cc(C(F)(F)F)c2=O)cc1,369.14205,[M+H]+,20.0,val,COc1ccc(OCCCn2nc(C3CC3)cc(C(F)(F)F)c2=O)cc1 +473534,COc1ccc(OCCCn2nc(C3CC3)cc(C(F)(F)F)c2=O)cc1,369.14205,[M+H]+,60.0,val,COc1ccc(OCCCn2nc(C3CC3)cc(C(F)(F)F)c2=O)cc1 +473535,COc1ccc(OCCCn2nc(C3CC3)cc(C(F)(F)F)c2=O)cc1,369.14205,[M+H]+,15.0,val,COc1ccc(OCCCn2nc(C3CC3)cc(C(F)(F)F)c2=O)cc1 +473536,COc1ccc(OCCCn2nc(C3CC3)cc(C(F)(F)F)c2=O)cc1,369.14205,[M+H]+,20.0,val,COc1ccc(OCCCn2nc(C3CC3)cc(C(F)(F)F)c2=O)cc1 +473537,COc1ccc(OCCCn2nc(C3CC3)cc(C(F)(F)F)c2=O)cc1,369.14205,[M+H]+,60.0,val,COc1ccc(OCCCn2nc(C3CC3)cc(C(F)(F)F)c2=O)cc1 +473538,COc1ccc(OCCCn2nc(C3CC3)cc(C(F)(F)F)c2=O)cc1,369.14205,[M+H]+,15.0,val,COc1ccc(OCCCn2nc(C3CC3)cc(C(F)(F)F)c2=O)cc1 +473539,COc1ccc(OCCCn2nc(C3CC3)cc(C(F)(F)F)c2=O)cc1,369.14205,[M+H]+,20.0,val,COc1ccc(OCCCn2nc(C3CC3)cc(C(F)(F)F)c2=O)cc1 +473540,Cc1c(C(=O)N[C@@H](CCCNC(N)=O)C(=O)O)sc(-c2ccc(OC(F)(F)F)cc2)n1,459.09555,[M-H]-,20.0,val,Cc1nc(-c2ccc(OC(F)(F)F)cc2)sc1C(=O)N[C@@H](CCCNC(N)=O)C(=O)O +473541,Cc1c(C(=O)N[C@@H](CCCNC(N)=O)C(=O)O)sc(-c2ccc(OC(F)(F)F)cc2)n1,459.09555,[M-H]-,20.0,val,Cc1nc(-c2ccc(OC(F)(F)F)cc2)sc1C(=O)N[C@@H](CCCNC(N)=O)C(=O)O +473542,Cc1c(C(=O)N[C@@H](CCCNC(N)=O)C(=O)O)sc(-c2ccc(OC(F)(F)F)cc2)n1,459.09555,[M-H]-,60.0,val,Cc1nc(-c2ccc(OC(F)(F)F)cc2)sc1C(=O)N[C@@H](CCCNC(N)=O)C(=O)O +473543,Cc1c(C(=O)N[C@@H](CCCNC(N)=O)C(=O)O)sc(-c2ccc(OC(F)(F)F)cc2)n1,459.09555,[M-H]-,30.0,val,Cc1nc(-c2ccc(OC(F)(F)F)cc2)sc1C(=O)N[C@@H](CCCNC(N)=O)C(=O)O +473544,Cc1c(C(=O)N[C@@H](CCCNC(N)=O)C(=O)O)sc(-c2ccc(OC(F)(F)F)cc2)n1,459.09555,[M-H]-,20.0,val,Cc1nc(-c2ccc(OC(F)(F)F)cc2)sc1C(=O)N[C@@H](CCCNC(N)=O)C(=O)O +473545,Cc1c(C(=O)N[C@@H](CCCNC(N)=O)C(=O)O)sc(-c2ccc(OC(F)(F)F)cc2)n1,459.09555,[M-H]-,60.0,val,Cc1nc(-c2ccc(OC(F)(F)F)cc2)sc1C(=O)N[C@@H](CCCNC(N)=O)C(=O)O +473546,Cc1c(C(=O)N[C@@H](CCCNC(N)=O)C(=O)O)sc(-c2ccc(OC(F)(F)F)cc2)n1,459.09555,[M-H]-,30.0,val,Cc1nc(-c2ccc(OC(F)(F)F)cc2)sc1C(=O)N[C@@H](CCCNC(N)=O)C(=O)O +473547,Cc1c(C(=O)N[C@@H](CCCNC(N)=O)C(=O)O)sc(-c2ccc(OC(F)(F)F)cc2)n1,459.09555,[M-H]-,20.0,val,Cc1nc(-c2ccc(OC(F)(F)F)cc2)sc1C(=O)N[C@@H](CCCNC(N)=O)C(=O)O +473548,Cc1c(C(=O)N[C@@H](CCCNC(N)=O)C(=O)O)sc(-c2ccc(OC(F)(F)F)cc2)n1,461.1101,[M+H]+,20.0,val,Cc1nc(-c2ccc(OC(F)(F)F)cc2)sc1C(=O)N[C@@H](CCCNC(N)=O)C(=O)O +473549,Cc1c(C(=O)N[C@@H](CCCNC(N)=O)C(=O)O)sc(-c2ccc(OC(F)(F)F)cc2)n1,461.1101,[M+H]+,20.0,val,Cc1nc(-c2ccc(OC(F)(F)F)cc2)sc1C(=O)N[C@@H](CCCNC(N)=O)C(=O)O +473550,Cc1c(C(=O)N[C@@H](CCCNC(N)=O)C(=O)O)sc(-c2ccc(OC(F)(F)F)cc2)n1,461.1101,[M+H]+,60.0,val,Cc1nc(-c2ccc(OC(F)(F)F)cc2)sc1C(=O)N[C@@H](CCCNC(N)=O)C(=O)O +473551,Cc1c(C(=O)N[C@@H](CCCNC(N)=O)C(=O)O)sc(-c2ccc(OC(F)(F)F)cc2)n1,461.1101,[M+H]+,15.0,val,Cc1nc(-c2ccc(OC(F)(F)F)cc2)sc1C(=O)N[C@@H](CCCNC(N)=O)C(=O)O +473552,Cc1c(C(=O)N[C@@H](CCCNC(N)=O)C(=O)O)sc(-c2ccc(OC(F)(F)F)cc2)n1,461.1101,[M+H]+,20.0,val,Cc1nc(-c2ccc(OC(F)(F)F)cc2)sc1C(=O)N[C@@H](CCCNC(N)=O)C(=O)O +473553,Cc1c(C(=O)N[C@@H](CCCNC(N)=O)C(=O)O)sc(-c2ccc(OC(F)(F)F)cc2)n1,461.1101,[M+H]+,60.0,val,Cc1nc(-c2ccc(OC(F)(F)F)cc2)sc1C(=O)N[C@@H](CCCNC(N)=O)C(=O)O +473554,Cc1c(C(=O)N[C@@H](CCCNC(N)=O)C(=O)O)sc(-c2ccc(OC(F)(F)F)cc2)n1,461.1101,[M+H]+,15.0,val,Cc1nc(-c2ccc(OC(F)(F)F)cc2)sc1C(=O)N[C@@H](CCCNC(N)=O)C(=O)O +473555,Cc1c(C(=O)N[C@@H](CCCNC(N)=O)C(=O)O)sc(-c2ccc(OC(F)(F)F)cc2)n1,461.1101,[M+H]+,20.0,val,Cc1nc(-c2ccc(OC(F)(F)F)cc2)sc1C(=O)N[C@@H](CCCNC(N)=O)C(=O)O +473556,Cn1cnc2c(N3CCN(c4cc(C(F)(F)F)nc(C5CC5)n4)CC3)ncnc21,405.17575,[M+H]+,20.0,val,Cn1cnc2c(N3CCN(c4cc(C(F)(F)F)nc(C5CC5)n4)CC3)ncnc21 +473557,Cn1cnc2c(N3CCN(c4cc(C(F)(F)F)nc(C5CC5)n4)CC3)ncnc21,405.17575,[M+H]+,20.0,val,Cn1cnc2c(N3CCN(c4cc(C(F)(F)F)nc(C5CC5)n4)CC3)ncnc21 +473558,Cn1cnc2c(N3CCN(c4cc(C(F)(F)F)nc(C5CC5)n4)CC3)ncnc21,405.17575,[M+H]+,45.0,val,Cn1cnc2c(N3CCN(c4cc(C(F)(F)F)nc(C5CC5)n4)CC3)ncnc21 +473559,Cn1cnc2c(N3CCN(c4cc(C(F)(F)F)nc(C5CC5)n4)CC3)ncnc21,405.17575,[M+H]+,60.0,val,Cn1cnc2c(N3CCN(c4cc(C(F)(F)F)nc(C5CC5)n4)CC3)ncnc21 +473560,Cn1cnc2c(N3CCN(c4cc(C(F)(F)F)nc(C5CC5)n4)CC3)ncnc21,405.17575,[M+H]+,20.0,val,Cn1cnc2c(N3CCN(c4cc(C(F)(F)F)nc(C5CC5)n4)CC3)ncnc21 +473561,CC1CC2CN(c3ncnc4c3cnn4C)CC2N1c1nccc(C(F)(F)F)n1,405.17575,[M+H]+,20.0,val,CC1CC2CN(c3ncnc4c3cnn4C)CC2N1c1nccc(C(F)(F)F)n1 +473562,CC1CC2CN(c3ncnc4c3cnn4C)CC2N1c1nccc(C(F)(F)F)n1,405.17575,[M+H]+,20.0,val,CC1CC2CN(c3ncnc4c3cnn4C)CC2N1c1nccc(C(F)(F)F)n1 +473563,CC1CC2CN(c3ncnc4c3cnn4C)CC2N1c1nccc(C(F)(F)F)n1,405.17575,[M+H]+,60.0,val,CC1CC2CN(c3ncnc4c3cnn4C)CC2N1c1nccc(C(F)(F)F)n1 +473564,CC1CC2CN(c3ncnc4c3cnn4C)CC2N1c1nccc(C(F)(F)F)n1,405.17575,[M+H]+,20.0,val,CC1CC2CN(c3ncnc4c3cnn4C)CC2N1c1nccc(C(F)(F)F)n1 +473565,CC1CC2CN(c3ncnc4c3cnn4C)CC2N1c1nccc(C(F)(F)F)n1,405.17575,[M+H]+,60.0,val,CC1CC2CN(c3ncnc4c3cnn4C)CC2N1c1nccc(C(F)(F)F)n1 +473566,Cn1c(N2CC3CN(c4ccc5nnc(C(F)(F)F)n5n4)CC3C2)cc(=O)n(C)c1=O,481.15651,[M+FA]-,20.0,val,Cn1c(N2CC3CN(c4ccc5nnc(C(F)(F)F)n5n4)CC3C2)cc(=O)n(C)c1=O +473567,Cn1c(N2CC3CN(c4ccc5nnc(C(F)(F)F)n5n4)CC3C2)cc(=O)n(C)c1=O,481.15651,[M+FA]-,60.0,val,Cn1c(N2CC3CN(c4ccc5nnc(C(F)(F)F)n5n4)CC3C2)cc(=O)n(C)c1=O +473568,Cn1c(N2CC3CN(c4ccc5nnc(C(F)(F)F)n5n4)CC3C2)cc(=O)n(C)c1=O,481.15651,[M+FA]-,15.0,val,Cn1c(N2CC3CN(c4ccc5nnc(C(F)(F)F)n5n4)CC3C2)cc(=O)n(C)c1=O +473569,Cn1c(N2CC3CN(c4ccc5nnc(C(F)(F)F)n5n4)CC3C2)cc(=O)n(C)c1=O,481.15651,[M+FA]-,20.0,val,Cn1c(N2CC3CN(c4ccc5nnc(C(F)(F)F)n5n4)CC3C2)cc(=O)n(C)c1=O +473570,Cn1c(N2CC3CN(c4ccc5nnc(C(F)(F)F)n5n4)CC3C2)cc(=O)n(C)c1=O,437.16558,[M+H]+,20.0,val,Cn1c(N2CC3CN(c4ccc5nnc(C(F)(F)F)n5n4)CC3C2)cc(=O)n(C)c1=O +473571,Cn1c(N2CC3CN(c4ccc5nnc(C(F)(F)F)n5n4)CC3C2)cc(=O)n(C)c1=O,437.16558,[M+H]+,20.0,val,Cn1c(N2CC3CN(c4ccc5nnc(C(F)(F)F)n5n4)CC3C2)cc(=O)n(C)c1=O +473572,O=C(Nc1cn(Cc2cc(F)ccc2)c(=O)cc1)C1CCCOC1,329.1307,[M-H]-,20.0,val,O=C(Nc1ccc(=O)n(Cc2cccc(F)c2)c1)C1CCCOC1 +473573,O=C(Nc1cn(Cc2cc(F)ccc2)c(=O)cc1)C1CCCOC1,329.1307,[M-H]-,20.0,val,O=C(Nc1ccc(=O)n(Cc2cccc(F)c2)c1)C1CCCOC1 +473574,O=C(Nc1cn(Cc2cc(F)ccc2)c(=O)cc1)C1CCCOC1,329.1307,[M-H]-,60.0,val,O=C(Nc1ccc(=O)n(Cc2cccc(F)c2)c1)C1CCCOC1 +473575,O=C(Nc1cn(Cc2cc(F)ccc2)c(=O)cc1)C1CCCOC1,329.1307,[M-H]-,20.0,val,O=C(Nc1ccc(=O)n(Cc2cccc(F)c2)c1)C1CCCOC1 +473576,O=C(Nc1cn(Cc2cc(F)ccc2)c(=O)cc1)C1CCCOC1,329.1307,[M-H]-,45.0,val,O=C(Nc1ccc(=O)n(Cc2cccc(F)c2)c1)C1CCCOC1 +473577,O=C(Nc1cn(Cc2cc(F)ccc2)c(=O)cc1)C1CCCOC1,329.1307,[M-H]-,60.0,val,O=C(Nc1ccc(=O)n(Cc2cccc(F)c2)c1)C1CCCOC1 +473578,O=C(Nc1cn(Cc2cc(F)ccc2)c(=O)cc1)C1CCCOC1,329.1307,[M-H]-,20.0,val,O=C(Nc1ccc(=O)n(Cc2cccc(F)c2)c1)C1CCCOC1 +473579,O=C(Nc1cn(Cc2cc(F)ccc2)c(=O)cc1)C1CCCOC1,329.1307,[M-H]-,45.0,val,O=C(Nc1ccc(=O)n(Cc2cccc(F)c2)c1)C1CCCOC1 +473580,O=C(Nc1cn(Cc2cc(F)ccc2)c(=O)cc1)C1CCCOC1,365.10737,[M+Cl]-,20.0,val,O=C(Nc1ccc(=O)n(Cc2cccc(F)c2)c1)C1CCCOC1 +473581,O=C(Nc1cn(Cc2cc(F)ccc2)c(=O)cc1)C1CCCOC1,365.10737,[M+Cl]-,20.0,val,O=C(Nc1ccc(=O)n(Cc2cccc(F)c2)c1)C1CCCOC1 +473582,O=C(Nc1cn(Cc2cc(F)ccc2)c(=O)cc1)C1CCCOC1,365.10737,[M+Cl]-,60.0,val,O=C(Nc1ccc(=O)n(Cc2cccc(F)c2)c1)C1CCCOC1 +473583,O=C(Nc1cn(Cc2cc(F)ccc2)c(=O)cc1)C1CCCOC1,365.10737,[M+Cl]-,15.0,val,O=C(Nc1ccc(=O)n(Cc2cccc(F)c2)c1)C1CCCOC1 +473584,O=C(Nc1cn(Cc2cc(F)ccc2)c(=O)cc1)C1CCCOC1,375.13617,[M+FA]-,20.0,val,O=C(Nc1ccc(=O)n(Cc2cccc(F)c2)c1)C1CCCOC1 +473585,O=C(Nc1cn(Cc2cc(F)ccc2)c(=O)cc1)C1CCCOC1,375.13617,[M+FA]-,20.0,val,O=C(Nc1ccc(=O)n(Cc2cccc(F)c2)c1)C1CCCOC1 +473586,O=C(Nc1cn(Cc2cc(F)ccc2)c(=O)cc1)C1CCCOC1,375.13617,[M+FA]-,60.0,val,O=C(Nc1ccc(=O)n(Cc2cccc(F)c2)c1)C1CCCOC1 +473587,O=C(Nc1cn(Cc2cc(F)ccc2)c(=O)cc1)C1CCCOC1,375.13617,[M+FA]-,15.0,val,O=C(Nc1ccc(=O)n(Cc2cccc(F)c2)c1)C1CCCOC1 +473588,O=C(Nc1cn(Cc2cc(F)ccc2)c(=O)cc1)C1CCCOC1,375.13617,[M+FA]-,20.0,val,O=C(Nc1ccc(=O)n(Cc2cccc(F)c2)c1)C1CCCOC1 +473589,O=C(NCC(CO)Cc1cnccc1)C1Cc2c(ccc(F)c2)O1,329.1307,[M-H]-,20.0,val,O=C(NCC(CO)Cc1cccnc1)C1Cc2cc(F)ccc2O1 +473590,O=C(NCC(CO)Cc1cnccc1)C1Cc2c(ccc(F)c2)O1,329.1307,[M-H]-,20.0,val,O=C(NCC(CO)Cc1cccnc1)C1Cc2cc(F)ccc2O1 +473591,O=C(NCC(CO)Cc1cnccc1)C1Cc2c(ccc(F)c2)O1,329.1307,[M-H]-,60.0,val,O=C(NCC(CO)Cc1cccnc1)C1Cc2cc(F)ccc2O1 +473592,O=C(NCC(CO)Cc1cnccc1)C1Cc2c(ccc(F)c2)O1,329.1307,[M-H]-,20.0,val,O=C(NCC(CO)Cc1cccnc1)C1Cc2cc(F)ccc2O1 +473593,O=C(NCC(CO)Cc1cnccc1)C1Cc2c(ccc(F)c2)O1,329.1307,[M-H]-,45.0,val,O=C(NCC(CO)Cc1cccnc1)C1Cc2cc(F)ccc2O1 +473594,O=C(NCC(CO)Cc1cnccc1)C1Cc2c(ccc(F)c2)O1,329.1307,[M-H]-,60.0,val,O=C(NCC(CO)Cc1cccnc1)C1Cc2cc(F)ccc2O1 +473595,O=C(NCC(CO)Cc1cnccc1)C1Cc2c(ccc(F)c2)O1,329.1307,[M-H]-,20.0,val,O=C(NCC(CO)Cc1cccnc1)C1Cc2cc(F)ccc2O1 +473596,O=C(NCC(CO)Cc1cnccc1)C1Cc2c(ccc(F)c2)O1,329.1307,[M-H]-,45.0,val,O=C(NCC(CO)Cc1cccnc1)C1Cc2cc(F)ccc2O1 +473597,O=C(NCC(CO)Cc1cnccc1)C1Cc2c(ccc(F)c2)O1,365.10737,[M+Cl]-,20.0,val,O=C(NCC(CO)Cc1cccnc1)C1Cc2cc(F)ccc2O1 +473598,O=C(NCC(CO)Cc1cnccc1)C1Cc2c(ccc(F)c2)O1,365.10737,[M+Cl]-,60.0,val,O=C(NCC(CO)Cc1cccnc1)C1Cc2cc(F)ccc2O1 +473599,O=C(NCC(CO)Cc1cnccc1)C1Cc2c(ccc(F)c2)O1,365.10737,[M+Cl]-,15.0,val,O=C(NCC(CO)Cc1cccnc1)C1Cc2cc(F)ccc2O1 +473600,O=C(NCC(CO)Cc1cnccc1)C1Cc2c(ccc(F)c2)O1,365.10737,[M+Cl]-,20.0,val,O=C(NCC(CO)Cc1cccnc1)C1Cc2cc(F)ccc2O1 +473601,O=C(NCC(CO)Cc1cnccc1)C1Cc2c(ccc(F)c2)O1,375.13617,[M+FA]-,20.0,val,O=C(NCC(CO)Cc1cccnc1)C1Cc2cc(F)ccc2O1 +473602,O=C(NCC(CO)Cc1cnccc1)C1Cc2c(ccc(F)c2)O1,375.13617,[M+FA]-,20.0,val,O=C(NCC(CO)Cc1cccnc1)C1Cc2cc(F)ccc2O1 +473603,O=C(NCC(CO)Cc1cnccc1)C1Cc2c(ccc(F)c2)O1,375.13617,[M+FA]-,60.0,val,O=C(NCC(CO)Cc1cccnc1)C1Cc2cc(F)ccc2O1 +473604,O=C(NCC(CO)Cc1cnccc1)C1Cc2c(ccc(F)c2)O1,375.13617,[M+FA]-,15.0,val,O=C(NCC(CO)Cc1cccnc1)C1Cc2cc(F)ccc2O1 +473605,O=C(NCC(CO)Cc1cnccc1)C1Cc2c(ccc(F)c2)O1,375.13617,[M+FA]-,20.0,val,O=C(NCC(CO)Cc1cccnc1)C1Cc2cc(F)ccc2O1 +473606,O=C(NCC(CO)Cc1cnccc1)C1Cc2c(ccc(F)c2)O1,331.14525,[M+H]+,20.0,val,O=C(NCC(CO)Cc1cccnc1)C1Cc2cc(F)ccc2O1 +473607,O=C(NCC(CO)Cc1cnccc1)C1Cc2c(ccc(F)c2)O1,331.14525,[M+H]+,20.0,val,O=C(NCC(CO)Cc1cccnc1)C1Cc2cc(F)ccc2O1 +473608,O=C(NCC(CO)Cc1cnccc1)C1Cc2c(ccc(F)c2)O1,331.14525,[M+H]+,60.0,val,O=C(NCC(CO)Cc1cccnc1)C1Cc2cc(F)ccc2O1 +473609,O=C(NCC(CO)Cc1cnccc1)C1Cc2c(ccc(F)c2)O1,331.14525,[M+H]+,20.0,val,O=C(NCC(CO)Cc1cccnc1)C1Cc2cc(F)ccc2O1 +473610,O=C(NCC(CO)Cc1cnccc1)C1Cc2c(ccc(F)c2)O1,331.14525,[M+H]+,45.0,val,O=C(NCC(CO)Cc1cccnc1)C1Cc2cc(F)ccc2O1 +473611,O=C(NCC(CO)Cc1cnccc1)C1Cc2c(ccc(F)c2)O1,331.14525,[M+H]+,60.0,val,O=C(NCC(CO)Cc1cccnc1)C1Cc2cc(F)ccc2O1 +473612,O=C(NCC(CO)Cc1cnccc1)C1Cc2c(ccc(F)c2)O1,331.14525,[M+H]+,20.0,val,O=C(NCC(CO)Cc1cccnc1)C1Cc2cc(F)ccc2O1 +473613,O=C(NCC(CO)Cc1cnccc1)C1Cc2c(ccc(F)c2)O1,331.14525,[M+H]+,45.0,val,O=C(NCC(CO)Cc1cccnc1)C1Cc2cc(F)ccc2O1 +473614,O=C(Nc1cn(Cc2cc(F)ccc2)c(=O)cc1)C1CCCOC1,331.14525,[M+H]+,20.0,val,O=C(Nc1ccc(=O)n(Cc2cccc(F)c2)c1)C1CCCOC1 +473615,O=C(Nc1cn(Cc2cc(F)ccc2)c(=O)cc1)C1CCCOC1,331.14525,[M+H]+,20.0,val,O=C(Nc1ccc(=O)n(Cc2cccc(F)c2)c1)C1CCCOC1 +473616,O=C(Nc1cn(Cc2cc(F)ccc2)c(=O)cc1)C1CCCOC1,331.14525,[M+H]+,60.0,val,O=C(Nc1ccc(=O)n(Cc2cccc(F)c2)c1)C1CCCOC1 +473617,O=C(Nc1cn(Cc2cc(F)ccc2)c(=O)cc1)C1CCCOC1,331.14525,[M+H]+,15.0,val,O=C(Nc1ccc(=O)n(Cc2cccc(F)c2)c1)C1CCCOC1 +473618,O=C(Nc1cn(Cc2cc(F)ccc2)c(=O)cc1)C1CCCOC1,331.14525,[M+H]+,20.0,val,O=C(Nc1ccc(=O)n(Cc2cccc(F)c2)c1)C1CCCOC1 +473619,CN(C(=O)C1CCN(C(=O)c2cocc2)CC1)c1ccccc1F,331.14525,[M+H]+,20.0,val,CN(C(=O)C1CCN(C(=O)c2ccoc2)CC1)c1ccccc1F +473620,CN(C(=O)C1CCN(C(=O)c2cocc2)CC1)c1ccccc1F,331.14525,[M+H]+,20.0,val,CN(C(=O)C1CCN(C(=O)c2ccoc2)CC1)c1ccccc1F +473621,CN(C(=O)C1CCN(C(=O)c2cocc2)CC1)c1ccccc1F,331.14525,[M+H]+,60.0,val,CN(C(=O)C1CCN(C(=O)c2ccoc2)CC1)c1ccccc1F +473622,CN(C(=O)C1CCN(C(=O)c2cocc2)CC1)c1ccccc1F,331.14525,[M+H]+,30.0,val,CN(C(=O)C1CCN(C(=O)c2ccoc2)CC1)c1ccccc1F +473623,CN(C(=O)C1CCN(C(=O)c2cocc2)CC1)c1ccccc1F,331.14525,[M+H]+,20.0,val,CN(C(=O)C1CCN(C(=O)c2ccoc2)CC1)c1ccccc1F +473624,CN(C(=O)C1CCN(C(=O)c2cocc2)CC1)c1ccccc1F,331.14525,[M+H]+,60.0,val,CN(C(=O)C1CCN(C(=O)c2ccoc2)CC1)c1ccccc1F +473625,CN(C(=O)C1CCN(C(=O)c2cocc2)CC1)c1ccccc1F,331.14525,[M+H]+,30.0,val,CN(C(=O)C1CCN(C(=O)c2ccoc2)CC1)c1ccccc1F +473626,CN(C(=O)C1CCN(C(=O)c2cocc2)CC1)c1ccccc1F,331.14525,[M+H]+,20.0,val,CN(C(=O)C1CCN(C(=O)c2ccoc2)CC1)c1ccccc1F +473627,O=C(c1coc(C2CCOCC2)n1)N1CCCc2c1cc(F)cc2,331.14525,[M+H]+,20.0,val,O=C(c1coc(C2CCOCC2)n1)N1CCCc2ccc(F)cc21 +473628,O=C(c1coc(C2CCOCC2)n1)N1CCCc2c1cc(F)cc2,331.14525,[M+H]+,20.0,val,O=C(c1coc(C2CCOCC2)n1)N1CCCc2ccc(F)cc21 +473629,O=C(c1coc(C2CCOCC2)n1)N1CCCc2c1cc(F)cc2,331.14525,[M+H]+,60.0,val,O=C(c1coc(C2CCOCC2)n1)N1CCCc2ccc(F)cc21 +473630,O=C(c1coc(C2CCOCC2)n1)N1CCCc2c1cc(F)cc2,331.14525,[M+H]+,30.0,val,O=C(c1coc(C2CCOCC2)n1)N1CCCc2ccc(F)cc21 +473631,O=C(c1coc(C2CCOCC2)n1)N1CCCc2c1cc(F)cc2,331.14525,[M+H]+,20.0,val,O=C(c1coc(C2CCOCC2)n1)N1CCCc2ccc(F)cc21 +473632,O=C(c1coc(C2CCOCC2)n1)N1CCCc2c1cc(F)cc2,331.14525,[M+H]+,60.0,val,O=C(c1coc(C2CCOCC2)n1)N1CCCc2ccc(F)cc21 +473633,O=C(c1coc(C2CCOCC2)n1)N1CCCc2c1cc(F)cc2,331.14525,[M+H]+,30.0,val,O=C(c1coc(C2CCOCC2)n1)N1CCCc2ccc(F)cc21 +473634,O=C(c1coc(C2CCOCC2)n1)N1CCCc2c1cc(F)cc2,331.14525,[M+H]+,20.0,val,O=C(c1coc(C2CCOCC2)n1)N1CCCc2ccc(F)cc21 +473635,COc1cc(=O)n2c(c1C(=O)NCc1ccc(F)cc1)CCCC2,329.1307,[M-H]-,20.0,val,COc1cc(=O)n2c(c1C(=O)NCc1ccc(F)cc1)CCCC2 +473636,COc1cc(=O)n2c(c1C(=O)NCc1ccc(F)cc1)CCCC2,329.1307,[M-H]-,20.0,val,COc1cc(=O)n2c(c1C(=O)NCc1ccc(F)cc1)CCCC2 +473637,COc1cc(=O)n2c(c1C(=O)NCc1ccc(F)cc1)CCCC2,329.1307,[M-H]-,60.0,val,COc1cc(=O)n2c(c1C(=O)NCc1ccc(F)cc1)CCCC2 +473638,COc1cc(=O)n2c(c1C(=O)NCc1ccc(F)cc1)CCCC2,329.1307,[M-H]-,30.0,val,COc1cc(=O)n2c(c1C(=O)NCc1ccc(F)cc1)CCCC2 +473639,COc1cc(=O)n2c(c1C(=O)NCc1ccc(F)cc1)CCCC2,329.1307,[M-H]-,20.0,val,COc1cc(=O)n2c(c1C(=O)NCc1ccc(F)cc1)CCCC2 +473640,COc1cc(=O)n2c(c1C(=O)NCc1ccc(F)cc1)CCCC2,365.10737,[M+Cl]-,20.0,val,COc1cc(=O)n2c(c1C(=O)NCc1ccc(F)cc1)CCCC2 +473641,COc1cc(=O)n2c(c1C(=O)NCc1ccc(F)cc1)CCCC2,365.10737,[M+Cl]-,45.0,val,COc1cc(=O)n2c(c1C(=O)NCc1ccc(F)cc1)CCCC2 +473642,COc1cc(=O)n2c(c1C(=O)NCc1ccc(F)cc1)CCCC2,365.10737,[M+Cl]-,20.0,val,COc1cc(=O)n2c(c1C(=O)NCc1ccc(F)cc1)CCCC2 +473643,COc1cc(=O)n2c(c1C(=O)NCc1ccc(F)cc1)CCCC2,375.13617,[M+FA]-,20.0,val,COc1cc(=O)n2c(c1C(=O)NCc1ccc(F)cc1)CCCC2 +473644,COc1cc(=O)n2c(c1C(=O)NCc1ccc(F)cc1)CCCC2,375.13617,[M+FA]-,20.0,val,COc1cc(=O)n2c(c1C(=O)NCc1ccc(F)cc1)CCCC2 +473645,COc1cc(=O)n2c(c1C(=O)NCc1ccc(F)cc1)CCCC2,375.13617,[M+FA]-,60.0,val,COc1cc(=O)n2c(c1C(=O)NCc1ccc(F)cc1)CCCC2 +473646,COc1cc(=O)n2c(c1C(=O)NCc1ccc(F)cc1)CCCC2,375.13617,[M+FA]-,15.0,val,COc1cc(=O)n2c(c1C(=O)NCc1ccc(F)cc1)CCCC2 +473647,COc1cc(=O)n2c(c1C(=O)NCc1ccc(F)cc1)CCCC2,375.13617,[M+FA]-,20.0,val,COc1cc(=O)n2c(c1C(=O)NCc1ccc(F)cc1)CCCC2 +473648,COc1cc(=O)n2c(c1C(=O)NCc1ccc(F)cc1)CCCC2,331.14525,[M+H]+,20.0,val,COc1cc(=O)n2c(c1C(=O)NCc1ccc(F)cc1)CCCC2 +473649,COc1cc(=O)n2c(c1C(=O)NCc1ccc(F)cc1)CCCC2,331.14525,[M+H]+,20.0,val,COc1cc(=O)n2c(c1C(=O)NCc1ccc(F)cc1)CCCC2 +473650,COc1cc(=O)n2c(c1C(=O)NCc1ccc(F)cc1)CCCC2,331.14525,[M+H]+,45.0,val,COc1cc(=O)n2c(c1C(=O)NCc1ccc(F)cc1)CCCC2 +473651,COc1cc(=O)n2c(c1C(=O)NCc1ccc(F)cc1)CCCC2,331.14525,[M+H]+,60.0,val,COc1cc(=O)n2c(c1C(=O)NCc1ccc(F)cc1)CCCC2 +473652,COc1cc(=O)n2c(c1C(=O)NCc1ccc(F)cc1)CCCC2,331.14525,[M+H]+,20.0,val,COc1cc(=O)n2c(c1C(=O)NCc1ccc(F)cc1)CCCC2 +473653,COc1cc(=O)n2c(c1C(=O)NCc1ccc(F)cc1)CCCC2,331.14525,[M+H]+,45.0,val,COc1cc(=O)n2c(c1C(=O)NCc1ccc(F)cc1)CCCC2 +473654,COc1cc(=O)n2c(c1C(=O)NCc1ccc(F)cc1)CCCC2,331.14525,[M+H]+,60.0,val,COc1cc(=O)n2c(c1C(=O)NCc1ccc(F)cc1)CCCC2 +473655,COc1cc(=O)n2c(c1C(=O)NCc1ccc(F)cc1)CCCC2,331.14525,[M+H]+,20.0,val,COc1cc(=O)n2c(c1C(=O)NCc1ccc(F)cc1)CCCC2 +473656,COc1ccc(C(=O)N2CCC(Oc3ccc(C)cn3)C2)cc1F,331.14525,[M+H]+,20.0,val,COc1ccc(C(=O)N2CCC(Oc3ccc(C)cn3)C2)cc1F +473657,COc1ccc(C(=O)N2CCC(Oc3ccc(C)cn3)C2)cc1F,331.14525,[M+H]+,20.0,val,COc1ccc(C(=O)N2CCC(Oc3ccc(C)cn3)C2)cc1F +473658,COc1ccc(C(=O)N2CCC(Oc3ccc(C)cn3)C2)cc1F,331.14525,[M+H]+,60.0,val,COc1ccc(C(=O)N2CCC(Oc3ccc(C)cn3)C2)cc1F +473659,COc1ccc(C(=O)N2CCC(Oc3ccc(C)cn3)C2)cc1F,331.14525,[M+H]+,30.0,val,COc1ccc(C(=O)N2CCC(Oc3ccc(C)cn3)C2)cc1F +473660,COc1ccc(C(=O)N2CCC(Oc3ccc(C)cn3)C2)cc1F,331.14525,[M+H]+,20.0,val,COc1ccc(C(=O)N2CCC(Oc3ccc(C)cn3)C2)cc1F +473661,CC(C)(C)c1ccc(CSc2nnnn2-c2ccccc2F)cc1,343.13872,[M+H]+,20.0,val,CC(C)(C)c1ccc(CSc2nnnn2-c2ccccc2F)cc1 +473662,CC(C)(C)c1ccc(CSc2nnnn2-c2ccccc2F)cc1,343.13872,[M+H]+,20.0,val,CC(C)(C)c1ccc(CSc2nnnn2-c2ccccc2F)cc1 +473663,CC(C)(C)c1ccc(CSc2nnnn2-c2ccccc2F)cc1,343.13872,[M+H]+,60.0,val,CC(C)(C)c1ccc(CSc2nnnn2-c2ccccc2F)cc1 +473664,CC(C)(C)c1ccc(CSc2nnnn2-c2ccccc2F)cc1,343.13872,[M+H]+,15.0,val,CC(C)(C)c1ccc(CSc2nnnn2-c2ccccc2F)cc1 +473665,CC(C)(C)c1ccc(CSc2nnnn2-c2ccccc2F)cc1,343.13872,[M+H]+,20.0,val,CC(C)(C)c1ccc(CSc2nnnn2-c2ccccc2F)cc1 +473666,CC(C)(C)c1ccc(CSc2nnnn2-c2ccccc2F)cc1,343.13872,[M+H]+,20.0,val,CC(C)(C)c1ccc(CSc2nnnn2-c2ccccc2F)cc1 +473667,CC(C)(C)c1ccc(CSc2nnnn2-c2ccccc2F)cc1,343.13872,[M+H]+,60.0,val,CC(C)(C)c1ccc(CSc2nnnn2-c2ccccc2F)cc1 +473668,CC(C)(C)c1ccc(CSc2nnnn2-c2ccccc2F)cc1,343.13872,[M+H]+,15.0,val,CC(C)(C)c1ccc(CSc2nnnn2-c2ccccc2F)cc1 +473669,Cc1c(C(=O)NCc2nc(N(C)C)ccc2)oc2ccccc12,310.155,[M+H]+,20.0,val,Cc1c(C(=O)NCc2cccc(N(C)C)n2)oc2ccccc12 +473670,Cc1c(C(=O)NCc2nc(N(C)C)ccc2)oc2ccccc12,310.155,[M+H]+,20.0,val,Cc1c(C(=O)NCc2cccc(N(C)C)n2)oc2ccccc12 +473671,Cc1c(C(=O)NCc2nc(N(C)C)ccc2)oc2ccccc12,310.155,[M+H]+,60.0,val,Cc1c(C(=O)NCc2cccc(N(C)C)n2)oc2ccccc12 +473672,Cc1c(C(=O)NCc2nc(N(C)C)ccc2)oc2ccccc12,310.155,[M+H]+,20.0,val,Cc1c(C(=O)NCc2cccc(N(C)C)n2)oc2ccccc12 +473673,Cc1c(C(=O)NCc2nc(N(C)C)ccc2)oc2ccccc12,310.155,[M+H]+,45.0,val,Cc1c(C(=O)NCc2cccc(N(C)C)n2)oc2ccccc12 +473674,Cc1c(C(=O)NCc2nc(N(C)C)ccc2)oc2ccccc12,310.155,[M+H]+,60.0,val,Cc1c(C(=O)NCc2cccc(N(C)C)n2)oc2ccccc12 +473675,Cc1c(C(=O)NCc2nc(N(C)C)ccc2)oc2ccccc12,310.155,[M+H]+,20.0,val,Cc1c(C(=O)NCc2cccc(N(C)C)n2)oc2ccccc12 +473676,Cc1c(C(=O)NCc2nc(N(C)C)ccc2)oc2ccccc12,310.155,[M+H]+,45.0,val,Cc1c(C(=O)NCc2cccc(N(C)C)n2)oc2ccccc12 +473677,Cc1nc(C)c(C(=O)N2Cc3ccccc3C[C@H]2C(N)=O)cc1,310.155,[M+H]+,20.0,val,Cc1ccc(C(=O)N2Cc3ccccc3C[C@H]2C(N)=O)c(C)n1 +473678,Cc1nc(C)c(C(=O)N2Cc3ccccc3C[C@H]2C(N)=O)cc1,310.155,[M+H]+,20.0,val,Cc1ccc(C(=O)N2Cc3ccccc3C[C@H]2C(N)=O)c(C)n1 +473679,Cc1nc(C)c(C(=O)N2Cc3ccccc3C[C@H]2C(N)=O)cc1,310.155,[M+H]+,60.0,val,Cc1ccc(C(=O)N2Cc3ccccc3C[C@H]2C(N)=O)c(C)n1 +473680,Cc1nc(C)c(C(=O)N2Cc3ccccc3C[C@H]2C(N)=O)cc1,310.155,[M+H]+,30.0,val,Cc1ccc(C(=O)N2Cc3ccccc3C[C@H]2C(N)=O)c(C)n1 +473681,Cc1nc(C)c(C(=O)N2Cc3ccccc3C[C@H]2C(N)=O)cc1,310.155,[M+H]+,20.0,val,Cc1ccc(C(=O)N2Cc3ccccc3C[C@H]2C(N)=O)c(C)n1 +473682,Cc1nc(C)c(C(=O)N2Cc3ccccc3C[C@H]2C(N)=O)cc1,310.155,[M+H]+,60.0,val,Cc1ccc(C(=O)N2Cc3ccccc3C[C@H]2C(N)=O)c(C)n1 +473683,Cc1nc(C)c(C(=O)N2Cc3ccccc3C[C@H]2C(N)=O)cc1,310.155,[M+H]+,30.0,val,Cc1ccc(C(=O)N2Cc3ccccc3C[C@H]2C(N)=O)c(C)n1 +473684,Cc1nc(C)c(C(=O)N2Cc3ccccc3C[C@H]2C(N)=O)cc1,310.155,[M+H]+,20.0,val,Cc1ccc(C(=O)N2Cc3ccccc3C[C@H]2C(N)=O)c(C)n1 +473685,Cc1ccc(N2CCN(C(=O)c3cnc(C)cc3)CC2=O)cc1,310.155,[M+H]+,20.0,val,Cc1ccc(N2CCN(C(=O)c3ccc(C)nc3)CC2=O)cc1 +473686,Cc1ccc(N2CCN(C(=O)c3cnc(C)cc3)CC2=O)cc1,310.155,[M+H]+,20.0,val,Cc1ccc(N2CCN(C(=O)c3ccc(C)nc3)CC2=O)cc1 +473687,Cc1ccc(N2CCN(C(=O)c3cnc(C)cc3)CC2=O)cc1,310.155,[M+H]+,60.0,val,Cc1ccc(N2CCN(C(=O)c3ccc(C)nc3)CC2=O)cc1 +473688,Cc1ccc(N2CCN(C(=O)c3cnc(C)cc3)CC2=O)cc1,310.155,[M+H]+,30.0,val,Cc1ccc(N2CCN(C(=O)c3ccc(C)nc3)CC2=O)cc1 +473689,Cc1ccc(N2CCN(C(=O)c3cnc(C)cc3)CC2=O)cc1,310.155,[M+H]+,20.0,val,Cc1ccc(N2CCN(C(=O)c3ccc(C)nc3)CC2=O)cc1 +473690,Cc1ccc(N2CCN(C(=O)c3cnc(C)cc3)CC2=O)cc1,310.155,[M+H]+,60.0,val,Cc1ccc(N2CCN(C(=O)c3ccc(C)nc3)CC2=O)cc1 +473691,Cc1ccc(N2CCN(C(=O)c3cnc(C)cc3)CC2=O)cc1,310.155,[M+H]+,30.0,val,Cc1ccc(N2CCN(C(=O)c3ccc(C)nc3)CC2=O)cc1 +473692,Cc1ccc(N2CCN(C(=O)c3cnc(C)cc3)CC2=O)cc1,310.155,[M+H]+,20.0,val,Cc1ccc(N2CCN(C(=O)c3ccc(C)nc3)CC2=O)cc1 +473693,O=C(NC1CCCN(C(=O)c2ccccc2)C1)c1ccccn1,310.155,[M+H]+,20.0,val,O=C(NC1CCCN(C(=O)c2ccccc2)C1)c1ccccn1 +473694,O=C(NC1CCCN(C(=O)c2ccccc2)C1)c1ccccn1,310.155,[M+H]+,20.0,val,O=C(NC1CCCN(C(=O)c2ccccc2)C1)c1ccccn1 +473695,O=C(NC1CCCN(C(=O)c2ccccc2)C1)c1ccccn1,310.155,[M+H]+,60.0,val,O=C(NC1CCCN(C(=O)c2ccccc2)C1)c1ccccn1 +473696,O=C(NC1CCCN(C(=O)c2ccccc2)C1)c1ccccn1,310.155,[M+H]+,30.0,val,O=C(NC1CCCN(C(=O)c2ccccc2)C1)c1ccccn1 +473697,O=C(NC1CCCN(C(=O)c2ccccc2)C1)c1ccccn1,310.155,[M+H]+,20.0,val,O=C(NC1CCCN(C(=O)c2ccccc2)C1)c1ccccn1 +473698,O=C(NC1CCCN(C(=O)c2ccccc2)C1)c1ccccn1,310.155,[M+H]+,60.0,val,O=C(NC1CCCN(C(=O)c2ccccc2)C1)c1ccccn1 +473699,O=C(NC1CCCN(C(=O)c2ccccc2)C1)c1ccccn1,310.155,[M+H]+,30.0,val,O=C(NC1CCCN(C(=O)c2ccccc2)C1)c1ccccn1 +473700,O=C(NC1CCCN(C(=O)c2ccccc2)C1)c1ccccn1,310.155,[M+H]+,20.0,val,O=C(NC1CCCN(C(=O)c2ccccc2)C1)c1ccccn1 +473701,CC(=O)N(C(C)=O)c1c(C)cc(N=Nc2ccccc2C)cc1,310.155,[M+H]+,20.0,val,CC(=O)N(C(C)=O)c1ccc(N=Nc2ccccc2C)cc1C +473702,CC(=O)N(C(C)=O)c1c(C)cc(N=Nc2ccccc2C)cc1,310.155,[M+H]+,20.0,val,CC(=O)N(C(C)=O)c1ccc(N=Nc2ccccc2C)cc1C +473703,CC(=O)N(C(C)=O)c1c(C)cc(N=Nc2ccccc2C)cc1,310.155,[M+H]+,60.0,val,CC(=O)N(C(C)=O)c1ccc(N=Nc2ccccc2C)cc1C +473704,CC(=O)N(C(C)=O)c1c(C)cc(N=Nc2ccccc2C)cc1,310.155,[M+H]+,30.0,val,CC(=O)N(C(C)=O)c1ccc(N=Nc2ccccc2C)cc1C +473705,CC(=O)N(C(C)=O)c1c(C)cc(N=Nc2ccccc2C)cc1,310.155,[M+H]+,20.0,val,CC(=O)N(C(C)=O)c1ccc(N=Nc2ccccc2C)cc1C +473706,O=C(N/N=C/c1ccccn1)c1ccc(OC2CCCC2)cc1,308.14045,[M-H]-,20.0,val,O=C(N/N=C/c1ccccn1)c1ccc(OC2CCCC2)cc1 +473707,O=C(N/N=C/c1ccccn1)c1ccc(OC2CCCC2)cc1,308.14045,[M-H]-,20.0,val,O=C(N/N=C/c1ccccn1)c1ccc(OC2CCCC2)cc1 +473708,O=C(N/N=C/c1ccccn1)c1ccc(OC2CCCC2)cc1,308.14045,[M-H]-,60.0,val,O=C(N/N=C/c1ccccn1)c1ccc(OC2CCCC2)cc1 +473709,O=C(N/N=C/c1ccccn1)c1ccc(OC2CCCC2)cc1,308.14045,[M-H]-,30.0,val,O=C(N/N=C/c1ccccn1)c1ccc(OC2CCCC2)cc1 +473710,NC(=O)c1nccc(OC2CN(C3Cc4ccccc4C3)C2)c1,310.155,[M+H]+,20.0,val,NC(=O)c1cc(OC2CN(C3Cc4ccccc4C3)C2)ccn1 +473711,NC(=O)c1nccc(OC2CN(C3Cc4ccccc4C3)C2)c1,310.155,[M+H]+,20.0,val,NC(=O)c1cc(OC2CN(C3Cc4ccccc4C3)C2)ccn1 +473712,NC(=O)c1nccc(OC2CN(C3Cc4ccccc4C3)C2)c1,310.155,[M+H]+,60.0,val,NC(=O)c1cc(OC2CN(C3Cc4ccccc4C3)C2)ccn1 +473713,NC(=O)c1nccc(OC2CN(C3Cc4ccccc4C3)C2)c1,310.155,[M+H]+,30.0,val,NC(=O)c1cc(OC2CN(C3Cc4ccccc4C3)C2)ccn1 +473714,NC(=O)c1nccc(OC2CN(C3Cc4ccccc4C3)C2)c1,310.155,[M+H]+,20.0,val,NC(=O)c1cc(OC2CN(C3Cc4ccccc4C3)C2)ccn1 +473715,O=C(N/N=C/c1ccccn1)c1ccc(OC2CCCC2)cc1,310.155,[M+H]+,20.0,val,O=C(N/N=C/c1ccccn1)c1ccc(OC2CCCC2)cc1 +473716,O=C(N/N=C/c1ccccn1)c1ccc(OC2CCCC2)cc1,310.155,[M+H]+,20.0,val,O=C(N/N=C/c1ccccn1)c1ccc(OC2CCCC2)cc1 +473717,O=C(N/N=C/c1ccccn1)c1ccc(OC2CCCC2)cc1,310.155,[M+H]+,30.0,val,O=C(N/N=C/c1ccccn1)c1ccc(OC2CCCC2)cc1 +473718,O=C(N/N=C/c1ccccn1)c1ccc(OC2CCCC2)cc1,310.155,[M+H]+,60.0,val,O=C(N/N=C/c1ccccn1)c1ccc(OC2CCCC2)cc1 +473719,O=C(N/N=C/c1ccccn1)c1ccc(OC2CCCC2)cc1,310.155,[M+H]+,15.0,val,O=C(N/N=C/c1ccccn1)c1ccc(OC2CCCC2)cc1 +473720,O=C(N/N=C/c1ccccn1)c1ccc(OC2CCCC2)cc1,310.155,[M+H]+,20.0,val,O=C(N/N=C/c1ccccn1)c1ccc(OC2CCCC2)cc1 +473721,O=C(N/N=C/c1ccccn1)c1ccc(OC2CCCC2)cc1,310.155,[M+H]+,60.0,val,O=C(N/N=C/c1ccccn1)c1ccc(OC2CCCC2)cc1 +473722,O=C(N/N=C/c1ccccn1)c1ccc(OC2CCCC2)cc1,310.155,[M+H]+,20.0,val,O=C(N/N=C/c1ccccn1)c1ccc(OC2CCCC2)cc1 +473723,O=C(N/N=C/c1ccccn1)c1ccc(OC2CCCC2)cc1,332.13694,[M+Na]+,45.0,val,O=C(N/N=C/c1ccccn1)c1ccc(OC2CCCC2)cc1 +473724,O=C(N/N=C/c1ccccn1)c1ccc(OC2CCCC2)cc1,332.13694,[M+Na]+,20.0,val,O=C(N/N=C/c1ccccn1)c1ccc(OC2CCCC2)cc1 +473725,Cc1ccc(-c2cc(N3CCN(C)CC3)c(C#N)c(=O)o2)cc1,354.14593,[M+FA]-,15.0,val,Cc1ccc(-c2cc(N3CCN(C)CC3)c(C#N)c(=O)o2)cc1 +473726,Cc1ccc(-c2cc(N3CCN(C)CC3)c(C#N)c(=O)o2)cc1,354.14593,[M+FA]-,20.0,val,Cc1ccc(-c2cc(N3CCN(C)CC3)c(C#N)c(=O)o2)cc1 +473727,Cc1c(NC(=O)Nc2ccccc2)cccc1NC(=O)C1CC1,308.14045,[M-H]-,20.0,val,Cc1c(NC(=O)Nc2ccccc2)cccc1NC(=O)C1CC1 +473728,Cc1c(NC(=O)Nc2ccccc2)cccc1NC(=O)C1CC1,308.14045,[M-H]-,20.0,val,Cc1c(NC(=O)Nc2ccccc2)cccc1NC(=O)C1CC1 +473729,Cc1c(NC(=O)Nc2ccccc2)cccc1NC(=O)C1CC1,308.14045,[M-H]-,60.0,val,Cc1c(NC(=O)Nc2ccccc2)cccc1NC(=O)C1CC1 +473730,Cc1c(NC(=O)Nc2ccccc2)cccc1NC(=O)C1CC1,308.14045,[M-H]-,15.0,val,Cc1c(NC(=O)Nc2ccccc2)cccc1NC(=O)C1CC1 +473731,Cc1c(NC(=O)Nc2ccccc2)cccc1NC(=O)C1CC1,308.14045,[M-H]-,20.0,val,Cc1c(NC(=O)Nc2ccccc2)cccc1NC(=O)C1CC1 +473732,Cc1c(NC(=O)Nc2ccccc2)cccc1NC(=O)C1CC1,354.14593,[M+FA]-,20.0,val,Cc1c(NC(=O)Nc2ccccc2)cccc1NC(=O)C1CC1 +473733,Cc1c(NC(=O)Nc2ccccc2)cccc1NC(=O)C1CC1,354.14593,[M+FA]-,20.0,val,Cc1c(NC(=O)Nc2ccccc2)cccc1NC(=O)C1CC1 +473734,Cc1c(NC(=O)Nc2ccccc2)cccc1NC(=O)C1CC1,354.14593,[M+FA]-,15.0,val,Cc1c(NC(=O)Nc2ccccc2)cccc1NC(=O)C1CC1 +473735,Cc1c(NC(=O)Nc2ccccc2)cccc1NC(=O)C1CC1,354.14593,[M+FA]-,60.0,val,Cc1c(NC(=O)Nc2ccccc2)cccc1NC(=O)C1CC1 +473736,Cc1c(NC(=O)Nc2ccccc2)cccc1NC(=O)C1CC1,354.14593,[M+FA]-,20.0,val,Cc1c(NC(=O)Nc2ccccc2)cccc1NC(=O)C1CC1 +473737,O=C(Nc1cccc(C(=O)N2CCCCC2)c1)c1ccncc1,308.14045,[M-H]-,20.0,val,O=C(Nc1cccc(C(=O)N2CCCCC2)c1)c1ccncc1 +473738,O=C(Nc1cccc(C(=O)N2CCCCC2)c1)c1ccncc1,308.14045,[M-H]-,60.0,val,O=C(Nc1cccc(C(=O)N2CCCCC2)c1)c1ccncc1 +473739,O=C(Nc1cccc(C(=O)N2CCCCC2)c1)c1ccncc1,308.14045,[M-H]-,20.0,val,O=C(Nc1cccc(C(=O)N2CCCCC2)c1)c1ccncc1 +473740,O=C(Nc1cccc(C(=O)N2CCCCC2)c1)c1ccncc1,308.14045,[M-H]-,20.0,val,O=C(Nc1cccc(C(=O)N2CCCCC2)c1)c1ccncc1 +473741,O=C(Nc1cccc(C(=O)N2CCCCC2)c1)c1ccncc1,308.14045,[M-H]-,60.0,val,O=C(Nc1cccc(C(=O)N2CCCCC2)c1)c1ccncc1 +473742,O=C(Nc1cccc(C(=O)N2CCCCC2)c1)c1ccncc1,344.11713,[M+Cl]-,20.0,val,O=C(Nc1cccc(C(=O)N2CCCCC2)c1)c1ccncc1 +473743,O=C(Nc1cccc(C(=O)N2CCCCC2)c1)c1ccncc1,344.11713,[M+Cl]-,20.0,val,O=C(Nc1cccc(C(=O)N2CCCCC2)c1)c1ccncc1 +473744,O=C(Nc1cccc(C(=O)N2CCCCC2)c1)c1ccncc1,344.11713,[M+Cl]-,60.0,val,O=C(Nc1cccc(C(=O)N2CCCCC2)c1)c1ccncc1 +473745,Cc1ccc(NC(=O)Cn2c(C)cc(C)c(C#N)c2=O)cc1C,308.14045,[M-H]-,20.0,val,Cc1ccc(NC(=O)Cn2c(C)cc(C)c(C#N)c2=O)cc1C +473746,Cc1ccc(NC(=O)Cn2c(C)cc(C)c(C#N)c2=O)cc1C,308.14045,[M-H]-,20.0,val,Cc1ccc(NC(=O)Cn2c(C)cc(C)c(C#N)c2=O)cc1C +473747,Cc1ccc(NC(=O)Cn2c(C)cc(C)c(C#N)c2=O)cc1C,308.14045,[M-H]-,60.0,val,Cc1ccc(NC(=O)Cn2c(C)cc(C)c(C#N)c2=O)cc1C +473748,Cc1ccc(NC(=O)Cn2c(C)cc(C)c(C#N)c2=O)cc1C,308.14045,[M-H]-,15.0,val,Cc1ccc(NC(=O)Cn2c(C)cc(C)c(C#N)c2=O)cc1C +473749,Cc1ccc(NC(=O)Cn2c(C)cc(C)c(C#N)c2=O)cc1C,308.14045,[M-H]-,20.0,val,Cc1ccc(NC(=O)Cn2c(C)cc(C)c(C#N)c2=O)cc1C +473750,COc1cccc(CCNC(=O)Nc2c[nH]c3ccccc23)c1,308.14045,[M-H]-,20.0,val,COc1cccc(CCNC(=O)Nc2c[nH]c3ccccc23)c1 +473751,COc1cccc(CCNC(=O)Nc2c[nH]c3ccccc23)c1,308.14045,[M-H]-,20.0,val,COc1cccc(CCNC(=O)Nc2c[nH]c3ccccc23)c1 +473752,COc1cccc(CCNC(=O)Nc2c[nH]c3ccccc23)c1,308.14045,[M-H]-,45.0,val,COc1cccc(CCNC(=O)Nc2c[nH]c3ccccc23)c1 +473753,COc1cccc(CCNC(=O)Nc2c[nH]c3ccccc23)c1,308.14045,[M-H]-,60.0,val,COc1cccc(CCNC(=O)Nc2c[nH]c3ccccc23)c1 +473754,COc1cccc(CCNC(=O)Nc2c[nH]c3ccccc23)c1,308.14045,[M-H]-,20.0,val,COc1cccc(CCNC(=O)Nc2c[nH]c3ccccc23)c1 +473755,COc1cccc(CCNC(=O)Nc2c[nH]c3ccccc23)c1,308.14045,[M-H]-,20.0,val,COc1cccc(CCNC(=O)Nc2c[nH]c3ccccc23)c1 +473756,COc1cccc(CCNC(=O)Nc2c[nH]c3ccccc23)c1,308.14045,[M-H]-,45.0,val,COc1cccc(CCNC(=O)Nc2c[nH]c3ccccc23)c1 +473757,COc1cccc(CCNC(=O)Nc2c[nH]c3ccccc23)c1,308.14045,[M-H]-,60.0,val,COc1cccc(CCNC(=O)Nc2c[nH]c3ccccc23)c1 +473758,COc1cccc(CCNC(=O)Nc2c[nH]c3ccccc23)c1,344.11713,[M+Cl]-,20.0,val,COc1cccc(CCNC(=O)Nc2c[nH]c3ccccc23)c1 +473759,COc1cccc(CCNC(=O)Nc2c[nH]c3ccccc23)c1,344.11713,[M+Cl]-,20.0,val,COc1cccc(CCNC(=O)Nc2c[nH]c3ccccc23)c1 +473760,COc1cccc(CCNC(=O)Nc2c[nH]c3ccccc23)c1,354.14593,[M+FA]-,20.0,val,COc1cccc(CCNC(=O)Nc2c[nH]c3ccccc23)c1 +473761,COc1cccc(CCNC(=O)Nc2c[nH]c3ccccc23)c1,354.14593,[M+FA]-,20.0,val,COc1cccc(CCNC(=O)Nc2c[nH]c3ccccc23)c1 +473762,COc1cccc(CCNC(=O)Nc2c[nH]c3ccccc23)c1,354.14593,[M+FA]-,60.0,val,COc1cccc(CCNC(=O)Nc2c[nH]c3ccccc23)c1 +473763,COc1cccc(CCNC(=O)Nc2c[nH]c3ccccc23)c1,354.14593,[M+FA]-,15.0,val,COc1cccc(CCNC(=O)Nc2c[nH]c3ccccc23)c1 +473764,COc1cccc(CCNC(=O)Nc2c[nH]c3ccccc23)c1,354.14593,[M+FA]-,20.0,val,COc1cccc(CCNC(=O)Nc2c[nH]c3ccccc23)c1 +473765,COc1ccccc1NC(=O)NCCc1c[nH]c2ccccc12,308.14045,[M-H]-,20.0,val,COc1ccccc1NC(=O)NCCc1c[nH]c2ccccc12 +473766,COc1ccccc1NC(=O)NCCc1c[nH]c2ccccc12,308.14045,[M-H]-,20.0,val,COc1ccccc1NC(=O)NCCc1c[nH]c2ccccc12 +473767,COc1ccccc1NC(=O)NCCc1c[nH]c2ccccc12,308.14045,[M-H]-,60.0,val,COc1ccccc1NC(=O)NCCc1c[nH]c2ccccc12 +473768,COc1ccccc1NC(=O)NCCc1c[nH]c2ccccc12,308.14045,[M-H]-,30.0,val,COc1ccccc1NC(=O)NCCc1c[nH]c2ccccc12 +473769,COc1ccccc1NC(=O)NCCc1c[nH]c2ccccc12,308.14045,[M-H]-,20.0,val,COc1ccccc1NC(=O)NCCc1c[nH]c2ccccc12 +473770,COc1ccccc1NC(=O)NCCc1c[nH]c2ccccc12,308.14045,[M-H]-,20.0,val,COc1ccccc1NC(=O)NCCc1c[nH]c2ccccc12 +473771,COc1ccccc1NC(=O)NCCc1c[nH]c2ccccc12,308.14045,[M-H]-,30.0,val,COc1ccccc1NC(=O)NCCc1c[nH]c2ccccc12 +473772,COc1ccccc1NC(=O)NCCc1c[nH]c2ccccc12,308.14045,[M-H]-,60.0,val,COc1ccccc1NC(=O)NCCc1c[nH]c2ccccc12 +473773,COc1ccccc1NC(=O)NCCc1c[nH]c2ccccc12,354.14593,[M+FA]-,20.0,val,COc1ccccc1NC(=O)NCCc1c[nH]c2ccccc12 +473774,COc1ccccc1NC(=O)NCCc1c[nH]c2ccccc12,354.14593,[M+FA]-,20.0,val,COc1ccccc1NC(=O)NCCc1c[nH]c2ccccc12 +473775,COc1ccccc1NC(=O)NCCc1c[nH]c2ccccc12,354.14593,[M+FA]-,60.0,val,COc1ccccc1NC(=O)NCCc1c[nH]c2ccccc12 +473776,COc1ccccc1NC(=O)NCCc1c[nH]c2ccccc12,354.14593,[M+FA]-,15.0,val,COc1ccccc1NC(=O)NCCc1c[nH]c2ccccc12 +473777,COc1ccccc1NC(=O)NCCc1c[nH]c2ccccc12,354.14593,[M+FA]-,20.0,val,COc1ccccc1NC(=O)NCCc1c[nH]c2ccccc12 +473778,CC(=O)Nc1ccc(C(=O)NCc2ccc(C3CC3)nc2)cc1,308.14045,[M-H]-,20.0,val,CC(=O)Nc1ccc(C(=O)NCc2ccc(C3CC3)nc2)cc1 +473779,CC(=O)Nc1ccc(C(=O)NCc2ccc(C3CC3)nc2)cc1,308.14045,[M-H]-,20.0,val,CC(=O)Nc1ccc(C(=O)NCc2ccc(C3CC3)nc2)cc1 +473780,CC(=O)Nc1ccc(C(=O)NCc2ccc(C3CC3)nc2)cc1,308.14045,[M-H]-,45.0,val,CC(=O)Nc1ccc(C(=O)NCc2ccc(C3CC3)nc2)cc1 +473781,CC(=O)Nc1ccc(C(=O)NCc2ccc(C3CC3)nc2)cc1,308.14045,[M-H]-,60.0,val,CC(=O)Nc1ccc(C(=O)NCc2ccc(C3CC3)nc2)cc1 +473782,CC(=O)Nc1ccc(C(=O)NCc2ccc(C3CC3)nc2)cc1,308.14045,[M-H]-,45.0,val,CC(=O)Nc1ccc(C(=O)NCc2ccc(C3CC3)nc2)cc1 +473783,CC(=O)Nc1ccc(C(=O)NCc2ccc(C3CC3)nc2)cc1,308.14045,[M-H]-,60.0,val,CC(=O)Nc1ccc(C(=O)NCc2ccc(C3CC3)nc2)cc1 +473784,CC(=O)Nc1ccc(C(=O)NCc2ccc(C3CC3)nc2)cc1,354.14593,[M+FA]-,20.0,val,CC(=O)Nc1ccc(C(=O)NCc2ccc(C3CC3)nc2)cc1 +473785,CC(=O)Nc1ccc(C(=O)NCc2ccc(C3CC3)nc2)cc1,354.14593,[M+FA]-,20.0,val,CC(=O)Nc1ccc(C(=O)NCc2ccc(C3CC3)nc2)cc1 +473786,CC(=O)Nc1ccc(C(=O)NCc2ccc(C3CC3)nc2)cc1,354.14593,[M+FA]-,60.0,val,CC(=O)Nc1ccc(C(=O)NCc2ccc(C3CC3)nc2)cc1 +473787,CC(=O)Nc1ccc(C(=O)NCc2ccc(C3CC3)nc2)cc1,354.14593,[M+FA]-,15.0,val,CC(=O)Nc1ccc(C(=O)NCc2ccc(C3CC3)nc2)cc1 +473788,CC(=O)Nc1ccc(C(=O)NCc2ccc(C3CC3)nc2)cc1,354.14593,[M+FA]-,20.0,val,CC(=O)Nc1ccc(C(=O)NCc2ccc(C3CC3)nc2)cc1 +473789,O=C(NCC1CC(=O)N(Cc2ccccc2)C1)c1cccnc1,308.14045,[M-H]-,20.0,val,O=C(NCC1CC(=O)N(Cc2ccccc2)C1)c1cccnc1 +473790,O=C(NCC1CC(=O)N(Cc2ccccc2)C1)c1cccnc1,308.14045,[M-H]-,20.0,val,O=C(NCC1CC(=O)N(Cc2ccccc2)C1)c1cccnc1 +473791,O=C(NCC1CC(=O)N(Cc2ccccc2)C1)c1cccnc1,308.14045,[M-H]-,45.0,val,O=C(NCC1CC(=O)N(Cc2ccccc2)C1)c1cccnc1 +473792,O=C(NCC1CC(=O)N(Cc2ccccc2)C1)c1cccnc1,308.14045,[M-H]-,20.0,val,O=C(NCC1CC(=O)N(Cc2ccccc2)C1)c1cccnc1 +473793,O=C(NCC1CC(=O)N(Cc2ccccc2)C1)c1cccnc1,308.14045,[M-H]-,20.0,val,O=C(NCC1CC(=O)N(Cc2ccccc2)C1)c1cccnc1 +473794,O=C(NCC1CC(=O)N(Cc2ccccc2)C1)c1cccnc1,308.14045,[M-H]-,45.0,val,O=C(NCC1CC(=O)N(Cc2ccccc2)C1)c1cccnc1 +473795,O=C(NCC1CC(=O)N(Cc2ccccc2)C1)c1cccnc1,354.14593,[M+FA]-,15.0,val,O=C(NCC1CC(=O)N(Cc2ccccc2)C1)c1cccnc1 +473796,O=C(NCC1CC(=O)N(Cc2ccccc2)C1)c1cccnc1,354.14593,[M+FA]-,15.0,val,O=C(NCC1CC(=O)N(Cc2ccccc2)C1)c1cccnc1 +473797,O=C(NCC1CC(=O)N(Cc2ccccc2)C1)c1cccnc1,354.14593,[M+FA]-,60.0,val,O=C(NCC1CC(=O)N(Cc2ccccc2)C1)c1cccnc1 +473798,O=C(NCC1CC(=O)N(Cc2ccccc2)C1)c1cccnc1,354.14593,[M+FA]-,20.0,val,O=C(NCC1CC(=O)N(Cc2ccccc2)C1)c1cccnc1 +473799,O=C(NCC1CC(=O)N(Cc2ccccc2)C1)c1cccnc1,354.14593,[M+FA]-,15.0,val,O=C(NCC1CC(=O)N(Cc2ccccc2)C1)c1cccnc1 +473800,COc1ccc(CCNc2cnc3ccccc3n2)cc1OC,308.14045,[M-H]-,20.0,val,COc1ccc(CCNc2cnc3ccccc3n2)cc1OC +473801,COc1ccc(CCNc2cnc3ccccc3n2)cc1OC,308.14045,[M-H]-,20.0,val,COc1ccc(CCNc2cnc3ccccc3n2)cc1OC +473802,COc1ccc(CCNc2cnc3ccccc3n2)cc1OC,354.14593,[M+FA]-,20.0,val,COc1ccc(CCNc2cnc3ccccc3n2)cc1OC +473803,COc1ccc(CCNc2cnc3ccccc3n2)cc1OC,354.14593,[M+FA]-,20.0,val,COc1ccc(CCNc2cnc3ccccc3n2)cc1OC +473804,COc1ccc(CCNc2cnc3ccccc3n2)cc1OC,354.14593,[M+FA]-,60.0,val,COc1ccc(CCNc2cnc3ccccc3n2)cc1OC +473805,COc1ccc(CCNc2cnc3ccccc3n2)cc1OC,354.14593,[M+FA]-,15.0,val,COc1ccc(CCNc2cnc3ccccc3n2)cc1OC +473806,COc1ccc(CCNc2cnc3ccccc3n2)cc1OC,354.14593,[M+FA]-,20.0,val,COc1ccc(CCNc2cnc3ccccc3n2)cc1OC +473807,O=C(CC1Nc2ccccc2NC1=O)NCCc1ccccc1,354.14593,[M+FA]-,20.0,val,O=C(CC1Nc2ccccc2NC1=O)NCCc1ccccc1 +473808,O=C(CC1Nc2ccccc2NC1=O)NCCc1ccccc1,354.14593,[M+FA]-,20.0,val,O=C(CC1Nc2ccccc2NC1=O)NCCc1ccccc1 +473809,O=C(CC1Nc2ccccc2NC1=O)NCCc1ccccc1,354.14593,[M+FA]-,60.0,val,O=C(CC1Nc2ccccc2NC1=O)NCCc1ccccc1 +473810,O=C(CC1Nc2ccccc2NC1=O)NCCc1ccccc1,354.14593,[M+FA]-,15.0,val,O=C(CC1Nc2ccccc2NC1=O)NCCc1ccccc1 +473811,O=C(CC1Nc2ccccc2NC1=O)NCCc1ccccc1,354.14593,[M+FA]-,20.0,val,O=C(CC1Nc2ccccc2NC1=O)NCCc1ccccc1 +473812,Cc1ccc(NC(=O)Nc2ccccc2)cc1N1CCCC1=O,308.14045,[M-H]-,15.0,val,Cc1ccc(NC(=O)Nc2ccccc2)cc1N1CCCC1=O +473813,Cc1ccc(NC(=O)Nc2ccccc2)cc1N1CCCC1=O,308.14045,[M-H]-,15.0,val,Cc1ccc(NC(=O)Nc2ccccc2)cc1N1CCCC1=O +473814,Cc1ccc(NC(=O)Nc2ccccc2)cc1N1CCCC1=O,308.14045,[M-H]-,20.0,val,Cc1ccc(NC(=O)Nc2ccccc2)cc1N1CCCC1=O +473815,Cc1ccc(NC(=O)Nc2ccccc2)cc1N1CCCC1=O,308.14045,[M-H]-,60.0,val,Cc1ccc(NC(=O)Nc2ccccc2)cc1N1CCCC1=O +473816,Cc1ccc(NC(=O)Nc2ccccc2)cc1N1CCCC1=O,308.14045,[M-H]-,15.0,val,Cc1ccc(NC(=O)Nc2ccccc2)cc1N1CCCC1=O +473817,Cc1ccc(NC(=O)Nc2ccccc2)cc1N1CCCC1=O,344.11713,[M+Cl]-,20.0,val,Cc1ccc(NC(=O)Nc2ccccc2)cc1N1CCCC1=O +473818,Cc1ccc(NC(=O)Nc2ccccc2)cc1N1CCCC1=O,344.11713,[M+Cl]-,15.0,val,Cc1ccc(NC(=O)Nc2ccccc2)cc1N1CCCC1=O +473819,Cc1ccc(NC(=O)Nc2ccccc2)cc1N1CCCC1=O,354.14593,[M+FA]-,20.0,val,Cc1ccc(NC(=O)Nc2ccccc2)cc1N1CCCC1=O +473820,Cc1ccc(NC(=O)Nc2ccccc2)cc1N1CCCC1=O,354.14593,[M+FA]-,20.0,val,Cc1ccc(NC(=O)Nc2ccccc2)cc1N1CCCC1=O +473821,Cc1ccc(NC(=O)Nc2ccccc2)cc1N1CCCC1=O,354.14593,[M+FA]-,60.0,val,Cc1ccc(NC(=O)Nc2ccccc2)cc1N1CCCC1=O +473822,Cc1ccc(NC(=O)Nc2ccccc2)cc1N1CCCC1=O,354.14593,[M+FA]-,15.0,val,Cc1ccc(NC(=O)Nc2ccccc2)cc1N1CCCC1=O +473823,Cc1ccc(NC(=O)Nc2ccccc2)cc1N1CCCC1=O,354.14593,[M+FA]-,20.0,val,Cc1ccc(NC(=O)Nc2ccccc2)cc1N1CCCC1=O +473824,Cc1ccc(NC(=O)Nc2ccccc2)cc1N1CCCC1=O,354.14593,[M+FA]-,20.0,val,Cc1ccc(NC(=O)Nc2ccccc2)cc1N1CCCC1=O +473825,Cc1ccc(NC(=O)Nc2ccccc2)cc1N1CCCC1=O,354.14593,[M+FA]-,60.0,val,Cc1ccc(NC(=O)Nc2ccccc2)cc1N1CCCC1=O +473826,Cc1ccc(NC(=O)Nc2ccccc2)cc1N1CCCC1=O,354.14593,[M+FA]-,15.0,val,Cc1ccc(NC(=O)Nc2ccccc2)cc1N1CCCC1=O +473827,Cc1nc2c(O)cc(C(=O)N(C)C)cc2n1Cc1ccccc1,310.155,[M+H]+,20.0,val,Cc1nc2c(O)cc(C(=O)N(C)C)cc2n1Cc1ccccc1 +473828,Cc1nc2c(O)cc(C(=O)N(C)C)cc2n1Cc1ccccc1,310.155,[M+H]+,20.0,val,Cc1nc2c(O)cc(C(=O)N(C)C)cc2n1Cc1ccccc1 +473829,Cc1nc2c(O)cc(C(=O)N(C)C)cc2n1Cc1ccccc1,310.155,[M+H]+,60.0,val,Cc1nc2c(O)cc(C(=O)N(C)C)cc2n1Cc1ccccc1 +473830,Cc1nc2c(O)cc(C(=O)N(C)C)cc2n1Cc1ccccc1,310.155,[M+H]+,30.0,val,Cc1nc2c(O)cc(C(=O)N(C)C)cc2n1Cc1ccccc1 +473831,Cc1nc2c(O)cc(C(=O)N(C)C)cc2n1Cc1ccccc1,310.155,[M+H]+,20.0,val,Cc1nc2c(O)cc(C(=O)N(C)C)cc2n1Cc1ccccc1 +473832,Cc1nc2c(O)cc(C(=O)N(C)C)cc2n1Cc1ccccc1,310.155,[M+H]+,45.0,val,Cc1nc2c(O)cc(C(=O)N(C)C)cc2n1Cc1ccccc1 +473833,Cc1nc2c(O)cc(C(=O)N(C)C)cc2n1Cc1ccccc1,310.155,[M+H]+,60.0,val,Cc1nc2c(O)cc(C(=O)N(C)C)cc2n1Cc1ccccc1 +473834,Cc1nc2c(O)cc(C(=O)N(C)C)cc2n1Cc1ccccc1,310.155,[M+H]+,20.0,val,Cc1nc2c(O)cc(C(=O)N(C)C)cc2n1Cc1ccccc1 +473835,O=C(NCC1CC(=O)N(Cc2ccccc2)C1)c1cccnc1,310.155,[M+H]+,20.0,val,O=C(NCC1CC(=O)N(Cc2ccccc2)C1)c1cccnc1 +473836,O=C(NCC1CC(=O)N(Cc2ccccc2)C1)c1cccnc1,310.155,[M+H]+,20.0,val,O=C(NCC1CC(=O)N(Cc2ccccc2)C1)c1cccnc1 +473837,O=C(NCC1CC(=O)N(Cc2ccccc2)C1)c1cccnc1,310.155,[M+H]+,60.0,val,O=C(NCC1CC(=O)N(Cc2ccccc2)C1)c1cccnc1 +473838,O=C(NCC1CC(=O)N(Cc2ccccc2)C1)c1cccnc1,310.155,[M+H]+,30.0,val,O=C(NCC1CC(=O)N(Cc2ccccc2)C1)c1cccnc1 +473839,O=C(NCC1CC(=O)N(Cc2ccccc2)C1)c1cccnc1,310.155,[M+H]+,20.0,val,O=C(NCC1CC(=O)N(Cc2ccccc2)C1)c1cccnc1 +473840,COc1cccc(CCNC(=O)Nc2c[nH]c3ccccc23)c1,310.155,[M+H]+,20.0,val,COc1cccc(CCNC(=O)Nc2c[nH]c3ccccc23)c1 +473841,COc1cccc(CCNC(=O)Nc2c[nH]c3ccccc23)c1,310.155,[M+H]+,20.0,val,COc1cccc(CCNC(=O)Nc2c[nH]c3ccccc23)c1 +473842,COc1cccc(CCNC(=O)Nc2c[nH]c3ccccc23)c1,310.155,[M+H]+,60.0,val,COc1cccc(CCNC(=O)Nc2c[nH]c3ccccc23)c1 +473843,COc1cccc(CCNC(=O)Nc2c[nH]c3ccccc23)c1,310.155,[M+H]+,30.0,val,COc1cccc(CCNC(=O)Nc2c[nH]c3ccccc23)c1 +473844,COc1cccc(CCNC(=O)Nc2c[nH]c3ccccc23)c1,310.155,[M+H]+,20.0,val,COc1cccc(CCNC(=O)Nc2c[nH]c3ccccc23)c1 +473845,O=C(N/N=C/c1ccccn1)c1ccc(OC2CCCC2)cc1,310.155,[M+H]+,20.0,val,O=C(N/N=C/c1ccccn1)c1ccc(OC2CCCC2)cc1 +473846,O=C(N/N=C/c1ccccn1)c1ccc(OC2CCCC2)cc1,310.155,[M+H]+,20.0,val,O=C(N/N=C/c1ccccn1)c1ccc(OC2CCCC2)cc1 +473847,O=C(N/N=C/c1ccccn1)c1ccc(OC2CCCC2)cc1,310.155,[M+H]+,60.0,val,O=C(N/N=C/c1ccccn1)c1ccc(OC2CCCC2)cc1 +473848,O=C(N/N=C/c1ccccn1)c1ccc(OC2CCCC2)cc1,310.155,[M+H]+,15.0,val,O=C(N/N=C/c1ccccn1)c1ccc(OC2CCCC2)cc1 +473849,O=C(N/N=C/c1ccccn1)c1ccc(OC2CCCC2)cc1,310.155,[M+H]+,20.0,val,O=C(N/N=C/c1ccccn1)c1ccc(OC2CCCC2)cc1 +473850,O=C(N/N=C/c1ccccn1)c1ccc(OC2CCCC2)cc1,310.155,[M+H]+,60.0,val,O=C(N/N=C/c1ccccn1)c1ccc(OC2CCCC2)cc1 +473851,O=C(N/N=C/c1ccccn1)c1ccc(OC2CCCC2)cc1,310.155,[M+H]+,15.0,val,O=C(N/N=C/c1ccccn1)c1ccc(OC2CCCC2)cc1 +473852,O=C(N/N=C/c1ccccn1)c1ccc(OC2CCCC2)cc1,310.155,[M+H]+,20.0,val,O=C(N/N=C/c1ccccn1)c1ccc(OC2CCCC2)cc1 +473853,Cn1c(C2CCCCN2C(=O)c2ccco2)nc2ccccc21,310.155,[M+H]+,20.0,val,Cn1c(C2CCCCN2C(=O)c2ccco2)nc2ccccc21 +473854,Cn1c(C2CCCCN2C(=O)c2ccco2)nc2ccccc21,310.155,[M+H]+,20.0,val,Cn1c(C2CCCCN2C(=O)c2ccco2)nc2ccccc21 +473855,Cn1c(C2CCCCN2C(=O)c2ccco2)nc2ccccc21,310.155,[M+H]+,45.0,val,Cn1c(C2CCCCN2C(=O)c2ccco2)nc2ccccc21 +473856,Cn1c(C2CCCCN2C(=O)c2ccco2)nc2ccccc21,310.155,[M+H]+,60.0,val,Cn1c(C2CCCCN2C(=O)c2ccco2)nc2ccccc21 +473857,Cn1c(C2CCCCN2C(=O)c2ccco2)nc2ccccc21,310.155,[M+H]+,20.0,val,Cn1c(C2CCCCN2C(=O)c2ccco2)nc2ccccc21 +473858,Cn1c(C2CCCCN2C(=O)c2ccco2)nc2ccccc21,310.155,[M+H]+,45.0,val,Cn1c(C2CCCCN2C(=O)c2ccco2)nc2ccccc21 +473859,Cn1c(C2CCCCN2C(=O)c2ccco2)nc2ccccc21,310.155,[M+H]+,60.0,val,Cn1c(C2CCCCN2C(=O)c2ccco2)nc2ccccc21 +473860,Cn1c(C2CCCCN2C(=O)c2ccco2)nc2ccccc21,310.155,[M+H]+,20.0,val,Cn1c(C2CCCCN2C(=O)c2ccco2)nc2ccccc21 +473861,COc1ccccc1N1CCN(c2nc3ccccc3o2)CC1,310.155,[M+H]+,20.0,val,COc1ccccc1N1CCN(c2nc3ccccc3o2)CC1 +473862,COc1ccccc1N1CCN(c2nc3ccccc3o2)CC1,310.155,[M+H]+,20.0,val,COc1ccccc1N1CCN(c2nc3ccccc3o2)CC1 +473863,COc1ccccc1N1CCN(c2nc3ccccc3o2)CC1,310.155,[M+H]+,45.0,val,COc1ccccc1N1CCN(c2nc3ccccc3o2)CC1 +473864,COc1ccccc1N1CCN(c2nc3ccccc3o2)CC1,310.155,[M+H]+,60.0,val,COc1ccccc1N1CCN(c2nc3ccccc3o2)CC1 +473865,COc1ccccc1N1CCN(c2nc3ccccc3o2)CC1,310.155,[M+H]+,20.0,val,COc1ccccc1N1CCN(c2nc3ccccc3o2)CC1 +473866,COc1ccccc1N1CCN(c2nc3ccccc3o2)CC1,310.155,[M+H]+,60.0,val,COc1ccccc1N1CCN(c2nc3ccccc3o2)CC1 +473867,COc1ccccc1N1CCN(c2nc3ccccc3o2)CC1,310.155,[M+H]+,45.0,val,COc1ccccc1N1CCN(c2nc3ccccc3o2)CC1 +473868,COc1ccccc1N1CCN(c2nc3ccccc3o2)CC1,310.155,[M+H]+,20.0,val,COc1ccccc1N1CCN(c2nc3ccccc3o2)CC1 +473869,CC(=O)Nc1ccc(C(=O)NCc2ccc(C3CC3)nc2)cc1,310.155,[M+H]+,20.0,val,CC(=O)Nc1ccc(C(=O)NCc2ccc(C3CC3)nc2)cc1 +473870,CC(=O)Nc1ccc(C(=O)NCc2ccc(C3CC3)nc2)cc1,310.155,[M+H]+,20.0,val,CC(=O)Nc1ccc(C(=O)NCc2ccc(C3CC3)nc2)cc1 +473871,CC(=O)Nc1ccc(C(=O)NCc2ccc(C3CC3)nc2)cc1,310.155,[M+H]+,45.0,val,CC(=O)Nc1ccc(C(=O)NCc2ccc(C3CC3)nc2)cc1 +473872,CC(=O)Nc1ccc(C(=O)NCc2ccc(C3CC3)nc2)cc1,310.155,[M+H]+,60.0,val,CC(=O)Nc1ccc(C(=O)NCc2ccc(C3CC3)nc2)cc1 +473873,CC(=O)Nc1ccc(C(=O)NCc2ccc(C3CC3)nc2)cc1,310.155,[M+H]+,20.0,val,CC(=O)Nc1ccc(C(=O)NCc2ccc(C3CC3)nc2)cc1 +473874,CC(=O)Nc1ccc(C(=O)NCc2ccc(C3CC3)nc2)cc1,310.155,[M+H]+,60.0,val,CC(=O)Nc1ccc(C(=O)NCc2ccc(C3CC3)nc2)cc1 +473875,CC(=O)Nc1ccc(C(=O)NCc2ccc(C3CC3)nc2)cc1,310.155,[M+H]+,45.0,val,CC(=O)Nc1ccc(C(=O)NCc2ccc(C3CC3)nc2)cc1 +473876,CC(=O)Nc1ccc(C(=O)NCc2ccc(C3CC3)nc2)cc1,310.155,[M+H]+,20.0,val,CC(=O)Nc1ccc(C(=O)NCc2ccc(C3CC3)nc2)cc1 +473877,O=C(Nc1cccc(C(=O)N2CCCCC2)c1)c1ccncc1,310.155,[M+H]+,20.0,val,O=C(Nc1cccc(C(=O)N2CCCCC2)c1)c1ccncc1 +473878,O=C(Nc1cccc(C(=O)N2CCCCC2)c1)c1ccncc1,310.155,[M+H]+,20.0,val,O=C(Nc1cccc(C(=O)N2CCCCC2)c1)c1ccncc1 +473879,O=C(Nc1cccc(C(=O)N2CCCCC2)c1)c1ccncc1,310.155,[M+H]+,60.0,val,O=C(Nc1cccc(C(=O)N2CCCCC2)c1)c1ccncc1 +473880,O=C(Nc1cccc(C(=O)N2CCCCC2)c1)c1ccncc1,310.155,[M+H]+,30.0,val,O=C(Nc1cccc(C(=O)N2CCCCC2)c1)c1ccncc1 +473881,O=C(Nc1cccc(C(=O)N2CCCCC2)c1)c1ccncc1,310.155,[M+H]+,20.0,val,O=C(Nc1cccc(C(=O)N2CCCCC2)c1)c1ccncc1 +473882,O=C(Nc1cccc(C(=O)N2CCCCC2)c1)c1ccncc1,310.155,[M+H]+,60.0,val,O=C(Nc1cccc(C(=O)N2CCCCC2)c1)c1ccncc1 +473883,O=C(Nc1cccc(C(=O)N2CCCCC2)c1)c1ccncc1,310.155,[M+H]+,30.0,val,O=C(Nc1cccc(C(=O)N2CCCCC2)c1)c1ccncc1 +473884,O=C(Nc1cccc(C(=O)N2CCCCC2)c1)c1ccncc1,310.155,[M+H]+,20.0,val,O=C(Nc1cccc(C(=O)N2CCCCC2)c1)c1ccncc1 +473885,O=C(Cn1ncccc1=O)N1CC2(CC(c3ccccc3)C2)C1,310.155,[M+H]+,20.0,val,O=C(Cn1ncccc1=O)N1CC2(CC(c3ccccc3)C2)C1 +473886,O=C(Cn1ncccc1=O)N1CC2(CC(c3ccccc3)C2)C1,310.155,[M+H]+,20.0,val,O=C(Cn1ncccc1=O)N1CC2(CC(c3ccccc3)C2)C1 +473887,O=C(Cn1ncccc1=O)N1CC2(CC(c3ccccc3)C2)C1,310.155,[M+H]+,60.0,val,O=C(Cn1ncccc1=O)N1CC2(CC(c3ccccc3)C2)C1 +473888,O=C(Cn1ncccc1=O)N1CC2(CC(c3ccccc3)C2)C1,310.155,[M+H]+,15.0,val,O=C(Cn1ncccc1=O)N1CC2(CC(c3ccccc3)C2)C1 +473889,O=C(Cn1ncccc1=O)N1CC2(CC(c3ccccc3)C2)C1,310.155,[M+H]+,20.0,val,O=C(Cn1ncccc1=O)N1CC2(CC(c3ccccc3)C2)C1 +473890,O=C(Cn1ncccc1=O)N1CC2(CC(c3ccccc3)C2)C1,310.155,[M+H]+,20.0,val,O=C(Cn1ncccc1=O)N1CC2(CC(c3ccccc3)C2)C1 +473891,O=C(Cn1ncccc1=O)N1CC2(CC(c3ccccc3)C2)C1,310.155,[M+H]+,15.0,val,O=C(Cn1ncccc1=O)N1CC2(CC(c3ccccc3)C2)C1 +473892,O=C(Cn1ncccc1=O)N1CC2(CC(c3ccccc3)C2)C1,310.155,[M+H]+,60.0,val,O=C(Cn1ncccc1=O)N1CC2(CC(c3ccccc3)C2)C1 +473893,Cc1ccc(NC(=O)Nc2ccccc2)cc1N1CCCC1=O,310.155,[M+H]+,20.0,val,Cc1ccc(NC(=O)Nc2ccccc2)cc1N1CCCC1=O +473894,Cc1ccc(NC(=O)Nc2ccccc2)cc1N1CCCC1=O,310.155,[M+H]+,20.0,val,Cc1ccc(NC(=O)Nc2ccccc2)cc1N1CCCC1=O +473895,Cc1ccc(NC(=O)Nc2ccccc2)cc1N1CCCC1=O,310.155,[M+H]+,60.0,val,Cc1ccc(NC(=O)Nc2ccccc2)cc1N1CCCC1=O +473896,Cc1ccc(NC(=O)Nc2ccccc2)cc1N1CCCC1=O,310.155,[M+H]+,30.0,val,Cc1ccc(NC(=O)Nc2ccccc2)cc1N1CCCC1=O +473897,Cc1ccc(NC(=O)Nc2ccccc2)cc1N1CCCC1=O,310.155,[M+H]+,20.0,val,Cc1ccc(NC(=O)Nc2ccccc2)cc1N1CCCC1=O +473898,Cc1ccc(NC(=O)Nc2ccccc2)cc1N1CCCC1=O,310.155,[M+H]+,20.0,val,Cc1ccc(NC(=O)Nc2ccccc2)cc1N1CCCC1=O +473899,Cc1ccc(NC(=O)Nc2ccccc2)cc1N1CCCC1=O,310.155,[M+H]+,30.0,val,Cc1ccc(NC(=O)Nc2ccccc2)cc1N1CCCC1=O +473900,Cc1ccc(NC(=O)Nc2ccccc2)cc1N1CCCC1=O,310.155,[M+H]+,60.0,val,Cc1ccc(NC(=O)Nc2ccccc2)cc1N1CCCC1=O +473901,COc1ccccc1NC(=O)NCCc1c[nH]c2ccccc12,310.155,[M+H]+,20.0,val,COc1ccccc1NC(=O)NCCc1c[nH]c2ccccc12 +473902,COc1ccccc1NC(=O)NCCc1c[nH]c2ccccc12,310.155,[M+H]+,20.0,val,COc1ccccc1NC(=O)NCCc1c[nH]c2ccccc12 +473903,COc1ccccc1NC(=O)NCCc1c[nH]c2ccccc12,310.155,[M+H]+,60.0,val,COc1ccccc1NC(=O)NCCc1c[nH]c2ccccc12 +473904,COc1ccccc1NC(=O)NCCc1c[nH]c2ccccc12,310.155,[M+H]+,15.0,val,COc1ccccc1NC(=O)NCCc1c[nH]c2ccccc12 +473905,COc1ccccc1NC(=O)NCCc1c[nH]c2ccccc12,310.155,[M+H]+,20.0,val,COc1ccccc1NC(=O)NCCc1c[nH]c2ccccc12 +473906,Cc1ccc(-c2cc(N3CCN(C)CC3)c(C#N)c(=O)o2)cc1,310.155,[M+H]+,20.0,val,Cc1ccc(-c2cc(N3CCN(C)CC3)c(C#N)c(=O)o2)cc1 +473907,Cc1ccc(-c2cc(N3CCN(C)CC3)c(C#N)c(=O)o2)cc1,310.155,[M+H]+,20.0,val,Cc1ccc(-c2cc(N3CCN(C)CC3)c(C#N)c(=O)o2)cc1 +473908,Cc1ccc(-c2cc(N3CCN(C)CC3)c(C#N)c(=O)o2)cc1,310.155,[M+H]+,60.0,val,Cc1ccc(-c2cc(N3CCN(C)CC3)c(C#N)c(=O)o2)cc1 +473909,Cc1ccc(-c2cc(N3CCN(C)CC3)c(C#N)c(=O)o2)cc1,310.155,[M+H]+,30.0,val,Cc1ccc(-c2cc(N3CCN(C)CC3)c(C#N)c(=O)o2)cc1 +473910,Cc1ccc(-c2cc(N3CCN(C)CC3)c(C#N)c(=O)o2)cc1,310.155,[M+H]+,20.0,val,Cc1ccc(-c2cc(N3CCN(C)CC3)c(C#N)c(=O)o2)cc1 +473911,Cc1ccc(-c2cc(N3CCN(C)CC3)c(C#N)c(=O)o2)cc1,310.155,[M+H]+,30.0,val,Cc1ccc(-c2cc(N3CCN(C)CC3)c(C#N)c(=O)o2)cc1 +473912,Cc1ccc(-c2cc(N3CCN(C)CC3)c(C#N)c(=O)o2)cc1,310.155,[M+H]+,60.0,val,Cc1ccc(-c2cc(N3CCN(C)CC3)c(C#N)c(=O)o2)cc1 +473913,Cc1ccc(-c2cc(N3CCN(C)CC3)c(C#N)c(=O)o2)cc1,310.155,[M+H]+,20.0,val,Cc1ccc(-c2cc(N3CCN(C)CC3)c(C#N)c(=O)o2)cc1 +473914,COc1ccc(CCNc2cnc3ccccc3n2)cc1OC,310.155,[M+H]+,20.0,val,COc1ccc(CCNc2cnc3ccccc3n2)cc1OC +473915,COc1ccc(CCNc2cnc3ccccc3n2)cc1OC,310.155,[M+H]+,20.0,val,COc1ccc(CCNc2cnc3ccccc3n2)cc1OC +473916,COc1ccc(CCNc2cnc3ccccc3n2)cc1OC,310.155,[M+H]+,30.0,val,COc1ccc(CCNc2cnc3ccccc3n2)cc1OC +473917,COc1ccc(CCNc2cnc3ccccc3n2)cc1OC,310.155,[M+H]+,60.0,val,COc1ccc(CCNc2cnc3ccccc3n2)cc1OC +473918,COc1ccc(CCNc2cnc3ccccc3n2)cc1OC,310.155,[M+H]+,20.0,val,COc1ccc(CCNc2cnc3ccccc3n2)cc1OC +473919,COc1ccc(CCNc2cnc3ccccc3n2)cc1OC,310.155,[M+H]+,45.0,val,COc1ccc(CCNc2cnc3ccccc3n2)cc1OC +473920,COc1ccc(CCNc2cnc3ccccc3n2)cc1OC,310.155,[M+H]+,60.0,val,COc1ccc(CCNc2cnc3ccccc3n2)cc1OC +473921,COc1ccc(CCNc2cnc3ccccc3n2)cc1OC,310.155,[M+H]+,20.0,val,COc1ccc(CCNc2cnc3ccccc3n2)cc1OC +473922,O=C(NC1CCCc2ccccc21)c1cc2c(nn1)CCOC2,310.155,[M+H]+,20.0,val,O=C(NC1CCCc2ccccc21)c1cc2c(nn1)CCOC2 +473923,O=C(NC1CCCc2ccccc21)c1cc2c(nn1)CCOC2,310.155,[M+H]+,20.0,val,O=C(NC1CCCc2ccccc21)c1cc2c(nn1)CCOC2 +473924,O=C(NC1CCCc2ccccc21)c1cc2c(nn1)CCOC2,310.155,[M+H]+,45.0,val,O=C(NC1CCCc2ccccc21)c1cc2c(nn1)CCOC2 +473925,O=C(NC1CCCc2ccccc21)c1cc2c(nn1)CCOC2,310.155,[M+H]+,60.0,val,O=C(NC1CCCc2ccccc21)c1cc2c(nn1)CCOC2 +473926,O=C(NC1CCCc2ccccc21)c1cc2c(nn1)CCOC2,310.155,[M+H]+,20.0,val,O=C(NC1CCCc2ccccc21)c1cc2c(nn1)CCOC2 +473927,Cn1ccc2c(OCC(=O)NCCc3ccncc3)cccc21,310.155,[M+H]+,20.0,val,Cn1ccc2c(OCC(=O)NCCc3ccncc3)cccc21 +473928,Cn1ccc2c(OCC(=O)NCCc3ccncc3)cccc21,310.155,[M+H]+,20.0,val,Cn1ccc2c(OCC(=O)NCCc3ccncc3)cccc21 +473929,Cn1ccc2c(OCC(=O)NCCc3ccncc3)cccc21,310.155,[M+H]+,60.0,val,Cn1ccc2c(OCC(=O)NCCc3ccncc3)cccc21 +473930,Cn1ccc2c(OCC(=O)NCCc3ccncc3)cccc21,310.155,[M+H]+,30.0,val,Cn1ccc2c(OCC(=O)NCCc3ccncc3)cccc21 +473931,Cn1ccc2c(OCC(=O)NCCc3ccncc3)cccc21,310.155,[M+H]+,20.0,val,Cn1ccc2c(OCC(=O)NCCc3ccncc3)cccc21 +473932,Cn1ccc2c(OCC(=O)NCCc3ccncc3)cccc21,310.155,[M+H]+,60.0,val,Cn1ccc2c(OCC(=O)NCCc3ccncc3)cccc21 +473933,Cn1ccc2c(OCC(=O)NCCc3ccncc3)cccc21,310.155,[M+H]+,30.0,val,Cn1ccc2c(OCC(=O)NCCc3ccncc3)cccc21 +473934,Cn1ccc2c(OCC(=O)NCCc3ccncc3)cccc21,310.155,[M+H]+,20.0,val,Cn1ccc2c(OCC(=O)NCCc3ccncc3)cccc21 +473935,Cn1ccc2c(OCC(=O)NCCc3ccncc3)cccc21,332.13694,[M+Na]+,20.0,val,Cn1ccc2c(OCC(=O)NCCc3ccncc3)cccc21 +473936,Cn1ccc2c(OCC(=O)NCCc3ccncc3)cccc21,332.13694,[M+Na]+,20.0,val,Cn1ccc2c(OCC(=O)NCCc3ccncc3)cccc21 +473937,Cn1ccc2c(OCC(=O)NCCc3ccncc3)cccc21,332.13694,[M+Na]+,45.0,val,Cn1ccc2c(OCC(=O)NCCc3ccncc3)cccc21 +473938,Cn1ccc2c(OCC(=O)NCCc3ccncc3)cccc21,332.13694,[M+Na]+,60.0,val,Cn1ccc2c(OCC(=O)NCCc3ccncc3)cccc21 +473939,Cn1ccc2c(OCC(=O)NCCc3ccncc3)cccc21,332.13694,[M+Na]+,20.0,val,Cn1ccc2c(OCC(=O)NCCc3ccncc3)cccc21 +473940,Cn1ccc2c(OCC(=O)NCCc3ccncc3)cccc21,332.13694,[M+Na]+,45.0,val,Cn1ccc2c(OCC(=O)NCCc3ccncc3)cccc21 +473941,Cn1ccc2c(OCC(=O)NCCc3ccncc3)cccc21,332.13694,[M+Na]+,60.0,val,Cn1ccc2c(OCC(=O)NCCc3ccncc3)cccc21 +473942,Cn1ccc2c(OCC(=O)NCCc3ccncc3)cccc21,332.13694,[M+Na]+,20.0,val,Cn1ccc2c(OCC(=O)NCCc3ccncc3)cccc21 +473943,O=C(CC1Nc2ccccc2NC1=O)NCCc1ccccc1,310.155,[M+H]+,20.0,val,O=C(CC1Nc2ccccc2NC1=O)NCCc1ccccc1 +473944,O=C(CC1Nc2ccccc2NC1=O)NCCc1ccccc1,310.155,[M+H]+,20.0,val,O=C(CC1Nc2ccccc2NC1=O)NCCc1ccccc1 +473945,O=C(CC1Nc2ccccc2NC1=O)NCCc1ccccc1,310.155,[M+H]+,60.0,val,O=C(CC1Nc2ccccc2NC1=O)NCCc1ccccc1 +473946,O=C(CC1Nc2ccccc2NC1=O)NCCc1ccccc1,310.155,[M+H]+,15.0,val,O=C(CC1Nc2ccccc2NC1=O)NCCc1ccccc1 +473947,O=C(CC1Nc2ccccc2NC1=O)NCCc1ccccc1,310.155,[M+H]+,20.0,val,O=C(CC1Nc2ccccc2NC1=O)NCCc1ccccc1 +473948,CCN(C(=O)Cn1c(CO)nc2ccccc21)c1ccccc1,310.155,[M+H]+,20.0,val,CCN(C(=O)Cn1c(CO)nc2ccccc21)c1ccccc1 +473949,CCN(C(=O)Cn1c(CO)nc2ccccc21)c1ccccc1,310.155,[M+H]+,20.0,val,CCN(C(=O)Cn1c(CO)nc2ccccc21)c1ccccc1 +473950,CCN(C(=O)Cn1c(CO)nc2ccccc21)c1ccccc1,310.155,[M+H]+,60.0,val,CCN(C(=O)Cn1c(CO)nc2ccccc21)c1ccccc1 +473951,CCN(C(=O)Cn1c(CO)nc2ccccc21)c1ccccc1,310.155,[M+H]+,30.0,val,CCN(C(=O)Cn1c(CO)nc2ccccc21)c1ccccc1 +473952,CCN(C(=O)Cn1c(CO)nc2ccccc21)c1ccccc1,310.155,[M+H]+,20.0,val,CCN(C(=O)Cn1c(CO)nc2ccccc21)c1ccccc1 +473953,CCN(C(=O)Cn1c(CO)nc2ccccc21)c1ccccc1,310.155,[M+H]+,20.0,val,CCN(C(=O)Cn1c(CO)nc2ccccc21)c1ccccc1 +473954,CCN(C(=O)Cn1c(CO)nc2ccccc21)c1ccccc1,310.155,[M+H]+,30.0,val,CCN(C(=O)Cn1c(CO)nc2ccccc21)c1ccccc1 +473955,CCN(C(=O)Cn1c(CO)nc2ccccc21)c1ccccc1,310.155,[M+H]+,60.0,val,CCN(C(=O)Cn1c(CO)nc2ccccc21)c1ccccc1 +473956,CC1=NN(C(=O)Cc2ccc(C)cc2)C(O)(c2cccnc2)C1,310.155,[M+H]+,20.0,val,CC1=NN(C(=O)Cc2ccc(C)cc2)C(O)(c2cccnc2)C1 +473957,CC1=NN(C(=O)Cc2ccc(C)cc2)C(O)(c2cccnc2)C1,310.155,[M+H]+,20.0,val,CC1=NN(C(=O)Cc2ccc(C)cc2)C(O)(c2cccnc2)C1 +473958,CC1=NN(C(=O)Cc2ccc(C)cc2)C(O)(c2cccnc2)C1,310.155,[M+H]+,60.0,val,CC1=NN(C(=O)Cc2ccc(C)cc2)C(O)(c2cccnc2)C1 +473959,CC1=NN(C(=O)Cc2ccc(C)cc2)C(O)(c2cccnc2)C1,310.155,[M+H]+,30.0,val,CC1=NN(C(=O)Cc2ccc(C)cc2)C(O)(c2cccnc2)C1 +473960,CC1=NN(C(=O)Cc2ccc(C)cc2)C(O)(c2cccnc2)C1,310.155,[M+H]+,20.0,val,CC1=NN(C(=O)Cc2ccc(C)cc2)C(O)(c2cccnc2)C1 +473961,CC1=NN(C(=O)Cc2ccc(C)cc2)C(O)(c2cccnc2)C1,310.155,[M+H]+,60.0,val,CC1=NN(C(=O)Cc2ccc(C)cc2)C(O)(c2cccnc2)C1 +473962,CC1=NN(C(=O)Cc2ccc(C)cc2)C(O)(c2cccnc2)C1,310.155,[M+H]+,30.0,val,CC1=NN(C(=O)Cc2ccc(C)cc2)C(O)(c2cccnc2)C1 +473963,CC1=NN(C(=O)Cc2ccc(C)cc2)C(O)(c2cccnc2)C1,310.155,[M+H]+,20.0,val,CC1=NN(C(=O)Cc2ccc(C)cc2)C(O)(c2cccnc2)C1 +473964,Cc1c(NC(=O)Nc2ccccc2)cccc1NC(=O)C1CC1,310.155,[M+H]+,20.0,val,Cc1c(NC(=O)Nc2ccccc2)cccc1NC(=O)C1CC1 +473965,Cc1c(NC(=O)Nc2ccccc2)cccc1NC(=O)C1CC1,310.155,[M+H]+,20.0,val,Cc1c(NC(=O)Nc2ccccc2)cccc1NC(=O)C1CC1 +473966,Cc1c(NC(=O)Nc2ccccc2)cccc1NC(=O)C1CC1,310.155,[M+H]+,60.0,val,Cc1c(NC(=O)Nc2ccccc2)cccc1NC(=O)C1CC1 +473967,Cc1c(NC(=O)Nc2ccccc2)cccc1NC(=O)C1CC1,310.155,[M+H]+,30.0,val,Cc1c(NC(=O)Nc2ccccc2)cccc1NC(=O)C1CC1 +473968,Cc1c(NC(=O)Nc2ccccc2)cccc1NC(=O)C1CC1,310.155,[M+H]+,20.0,val,Cc1c(NC(=O)Nc2ccccc2)cccc1NC(=O)C1CC1 +473969,CCOc1ccc(/C=N/c2nc3ccccc3n2CC)c(O)c1,310.155,[M+H]+,20.0,val,CCOc1ccc(/C=N/c2nc3ccccc3n2CC)c(O)c1 +473970,CCOc1ccc(/C=N/c2nc3ccccc3n2CC)c(O)c1,310.155,[M+H]+,20.0,val,CCOc1ccc(/C=N/c2nc3ccccc3n2CC)c(O)c1 +473971,CCOc1ccc(/C=N/c2nc3ccccc3n2CC)c(O)c1,310.155,[M+H]+,45.0,val,CCOc1ccc(/C=N/c2nc3ccccc3n2CC)c(O)c1 +473972,CCOc1ccc(/C=N/c2nc3ccccc3n2CC)c(O)c1,310.155,[M+H]+,60.0,val,CCOc1ccc(/C=N/c2nc3ccccc3n2CC)c(O)c1 +473973,CCOc1ccc(/C=N/c2nc3ccccc3n2CC)c(O)c1,310.155,[M+H]+,20.0,val,CCOc1ccc(/C=N/c2nc3ccccc3n2CC)c(O)c1 +473974,CCOc1ccc(/C=N/c2nc3ccccc3n2CC)c(O)c1,310.155,[M+H]+,60.0,val,CCOc1ccc(/C=N/c2nc3ccccc3n2CC)c(O)c1 +473975,CCOc1ccc(/C=N/c2nc3ccccc3n2CC)c(O)c1,310.155,[M+H]+,20.0,val,CCOc1ccc(/C=N/c2nc3ccccc3n2CC)c(O)c1 +473976,CCOc1ccc(/C=N/c2nc3ccccc3n2CC)c(O)c1,310.155,[M+H]+,45.0,val,CCOc1ccc(/C=N/c2nc3ccccc3n2CC)c(O)c1 +473977,COc1ccccc1NC(=O)C1C(C)N=C2N=CNN2C1c1cccs1,370.13322,[M+H]+,20.0,val,COc1ccccc1NC(=O)C1C(C)N=C2N=CNN2C1c1cccs1 +473978,COc1ccccc1NC(=O)C1C(C)N=C2N=CNN2C1c1cccs1,370.13322,[M+H]+,20.0,val,COc1ccccc1NC(=O)C1C(C)N=C2N=CNN2C1c1cccs1 +473979,COc1ccccc1NC(=O)C1C(C)N=C2N=CNN2C1c1cccs1,370.13322,[M+H]+,60.0,val,COc1ccccc1NC(=O)C1C(C)N=C2N=CNN2C1c1cccs1 +473980,COc1ccccc1NC(=O)C1C(C)N=C2N=CNN2C1c1cccs1,370.13322,[M+H]+,30.0,val,COc1ccccc1NC(=O)C1C(C)N=C2N=CNN2C1c1cccs1 +473981,COc1ccccc1NC(=O)C1C(C)N=C2N=CNN2C1c1cccs1,370.13322,[M+H]+,20.0,val,COc1ccccc1NC(=O)C1C(C)N=C2N=CNN2C1c1cccs1 +473982,COc1ccccc1NC(=O)C1C(C)N=C2N=CNN2C1c1cccs1,370.13322,[M+H]+,60.0,val,COc1ccccc1NC(=O)C1C(C)N=C2N=CNN2C1c1cccs1 +473983,COc1ccccc1NC(=O)C1C(C)N=C2N=CNN2C1c1cccs1,370.13322,[M+H]+,30.0,val,COc1ccccc1NC(=O)C1C(C)N=C2N=CNN2C1c1cccs1 +473984,COc1ccccc1NC(=O)C1C(C)N=C2N=CNN2C1c1cccs1,370.13322,[M+H]+,20.0,val,COc1ccccc1NC(=O)C1C(C)N=C2N=CNN2C1c1cccs1 +473985,CC(=O)C(C)n1c(=O)c2c(nc3n(Cc4ccco4)c(C)cn23)n(C)c1=O,370.15098,[M+H]+,20.0,val,CC(=O)C(C)n1c(=O)c2c(nc3n(Cc4ccco4)c(C)cn23)n(C)c1=O +473986,CC(=O)C(C)n1c(=O)c2c(nc3n(Cc4ccco4)c(C)cn23)n(C)c1=O,370.15098,[M+H]+,20.0,val,CC(=O)C(C)n1c(=O)c2c(nc3n(Cc4ccco4)c(C)cn23)n(C)c1=O +473987,CC(=O)C(C)n1c(=O)c2c(nc3n(Cc4ccco4)c(C)cn23)n(C)c1=O,370.15098,[M+H]+,30.0,val,CC(=O)C(C)n1c(=O)c2c(nc3n(Cc4ccco4)c(C)cn23)n(C)c1=O +473988,CC(=O)C(C)n1c(=O)c2c(nc3n(Cc4ccco4)c(C)cn23)n(C)c1=O,370.15098,[M+H]+,60.0,val,CC(=O)C(C)n1c(=O)c2c(nc3n(Cc4ccco4)c(C)cn23)n(C)c1=O +473989,CC(=O)C(C)n1c(=O)c2c(nc3n(Cc4ccco4)c(C)cn23)n(C)c1=O,370.15098,[M+H]+,20.0,val,CC(=O)C(C)n1c(=O)c2c(nc3n(Cc4ccco4)c(C)cn23)n(C)c1=O +473990,CC(=O)C(C)n1c(=O)c2c(nc3n(Cc4ccco4)c(C)cn23)n(C)c1=O,370.15098,[M+H]+,45.0,val,CC(=O)C(C)n1c(=O)c2c(nc3n(Cc4ccco4)c(C)cn23)n(C)c1=O +473991,CC(=O)C(C)n1c(=O)c2c(nc3n(Cc4ccco4)c(C)cn23)n(C)c1=O,370.15098,[M+H]+,60.0,val,CC(=O)C(C)n1c(=O)c2c(nc3n(Cc4ccco4)c(C)cn23)n(C)c1=O +473992,CC(=O)C(C)n1c(=O)c2c(nc3n(Cc4ccco4)c(C)cn23)n(C)c1=O,370.15098,[M+H]+,20.0,val,CC(=O)C(C)n1c(=O)c2c(nc3n(Cc4ccco4)c(C)cn23)n(C)c1=O +473993,Cc1cc(S(=O)(=O)NC(=O)C2CC23CCc2ccccc23)c(C)o1,344.0962,[M-H]-,20.0,val,Cc1cc(S(=O)(=O)NC(=O)C2CC23CCc2ccccc23)c(C)o1 +473994,Cc1cc(S(=O)(=O)NC(=O)C2CC23CCc2ccccc23)c(C)o1,344.0962,[M-H]-,20.0,val,Cc1cc(S(=O)(=O)NC(=O)C2CC23CCc2ccccc23)c(C)o1 +473995,Cc1cc(S(=O)(=O)NC(=O)C2CC23CCc2ccccc23)c(C)o1,344.0962,[M-H]-,60.0,val,Cc1cc(S(=O)(=O)NC(=O)C2CC23CCc2ccccc23)c(C)o1 +473996,Cc1cc(S(=O)(=O)NC(=O)C2CC23CCc2ccccc23)c(C)o1,344.0962,[M-H]-,20.0,val,Cc1cc(S(=O)(=O)NC(=O)C2CC23CCc2ccccc23)c(C)o1 +473997,Cc1cc(S(=O)(=O)NC(=O)C2CC23CCc2ccccc23)c(C)o1,344.0962,[M-H]-,45.0,val,Cc1cc(S(=O)(=O)NC(=O)C2CC23CCc2ccccc23)c(C)o1 +473998,Cc1cc(S(=O)(=O)NC(=O)C2CC23CCc2ccccc23)c(C)o1,344.0962,[M-H]-,60.0,val,Cc1cc(S(=O)(=O)NC(=O)C2CC23CCc2ccccc23)c(C)o1 +473999,Cc1cc(S(=O)(=O)NC(=O)C2CC23CCc2ccccc23)c(C)o1,344.0962,[M-H]-,20.0,val,Cc1cc(S(=O)(=O)NC(=O)C2CC23CCc2ccccc23)c(C)o1 +474000,Cc1cc(S(=O)(=O)NC(=O)C2CC23CCc2ccccc23)c(C)o1,344.0962,[M-H]-,45.0,val,Cc1cc(S(=O)(=O)NC(=O)C2CC23CCc2ccccc23)c(C)o1 +474001,O=C(O)c1cccc(CS(=O)(=O)N2CCC(c3ccccc3)C2)c1,344.0962,[M-H]-,20.0,val,O=C(O)c1cccc(CS(=O)(=O)N2CCC(c3ccccc3)C2)c1 +474002,O=C(O)c1cccc(CS(=O)(=O)N2CCC(c3ccccc3)C2)c1,344.0962,[M-H]-,20.0,val,O=C(O)c1cccc(CS(=O)(=O)N2CCC(c3ccccc3)C2)c1 +474003,O=C(O)c1cccc(CS(=O)(=O)N2CCC(c3ccccc3)C2)c1,344.0962,[M-H]-,60.0,val,O=C(O)c1cccc(CS(=O)(=O)N2CCC(c3ccccc3)C2)c1 +474004,O=C(O)c1cccc(CS(=O)(=O)N2CCC(c3ccccc3)C2)c1,344.0962,[M-H]-,30.0,val,O=C(O)c1cccc(CS(=O)(=O)N2CCC(c3ccccc3)C2)c1 +474005,O=C(O)c1cccc(CS(=O)(=O)N2CCC(c3ccccc3)C2)c1,344.0962,[M-H]-,20.0,val,O=C(O)c1cccc(CS(=O)(=O)N2CCC(c3ccccc3)C2)c1 +474006,O=C(O)c1cccc(CS(=O)(=O)N2CCC(c3ccccc3)C2)c1,344.0962,[M-H]-,60.0,val,O=C(O)c1cccc(CS(=O)(=O)N2CCC(c3ccccc3)C2)c1 +474007,O=C(O)c1cccc(CS(=O)(=O)N2CCC(c3ccccc3)C2)c1,344.0962,[M-H]-,30.0,val,O=C(O)c1cccc(CS(=O)(=O)N2CCC(c3ccccc3)C2)c1 +474008,O=C(O)c1cccc(CS(=O)(=O)N2CCC(c3ccccc3)C2)c1,344.0962,[M-H]-,20.0,val,O=C(O)c1cccc(CS(=O)(=O)N2CCC(c3ccccc3)C2)c1 +474009,O=S(=O)(Nc1cccc2c1OCCC2)c1cc2c(cc1)OCCC2,346.11075,[M+H]+,20.0,val,O=S(=O)(Nc1cccc2c1OCCC2)c1ccc2c(c1)CCCO2 +474010,O=S(=O)(Nc1cccc2c1OCCC2)c1cc2c(cc1)OCCC2,346.11075,[M+H]+,20.0,val,O=S(=O)(Nc1cccc2c1OCCC2)c1ccc2c(c1)CCCO2 +474011,O=S(=O)(Nc1cccc2c1OCCC2)c1cc2c(cc1)OCCC2,346.11075,[M+H]+,60.0,val,O=S(=O)(Nc1cccc2c1OCCC2)c1ccc2c(c1)CCCO2 +474012,O=S(=O)(Nc1cccc2c1OCCC2)c1cc2c(cc1)OCCC2,346.11075,[M+H]+,15.0,val,O=S(=O)(Nc1cccc2c1OCCC2)c1ccc2c(c1)CCCO2 +474013,O=S(=O)(Nc1cccc2c1OCCC2)c1cc2c(cc1)OCCC2,346.11075,[M+H]+,20.0,val,O=S(=O)(Nc1cccc2c1OCCC2)c1ccc2c(c1)CCCO2 +474014,Cc1cc(S(=O)(=O)NCCC(O)c2cc3ccccc3o2)ccc1,344.0962,[M-H]-,20.0,val,Cc1cccc(S(=O)(=O)NCCC(O)c2cc3ccccc3o2)c1 +474015,Cc1cc(S(=O)(=O)NCCC(O)c2cc3ccccc3o2)ccc1,344.0962,[M-H]-,20.0,val,Cc1cccc(S(=O)(=O)NCCC(O)c2cc3ccccc3o2)c1 +474016,Cc1cc(S(=O)(=O)NCCC(O)c2cc3ccccc3o2)ccc1,344.0962,[M-H]-,60.0,val,Cc1cccc(S(=O)(=O)NCCC(O)c2cc3ccccc3o2)c1 +474017,Cc1cc(S(=O)(=O)NCCC(O)c2cc3ccccc3o2)ccc1,344.0962,[M-H]-,30.0,val,Cc1cccc(S(=O)(=O)NCCC(O)c2cc3ccccc3o2)c1 +474018,Cc1cc(S(=O)(=O)NCCC(O)c2cc3ccccc3o2)ccc1,344.0962,[M-H]-,20.0,val,Cc1cccc(S(=O)(=O)NCCC(O)c2cc3ccccc3o2)c1 +474019,Cc1cc(S(=O)(=O)NCCC(O)c2cc3ccccc3o2)ccc1,344.0962,[M-H]-,60.0,val,Cc1cccc(S(=O)(=O)NCCC(O)c2cc3ccccc3o2)c1 +474020,Cc1cc(S(=O)(=O)NCCC(O)c2cc3ccccc3o2)ccc1,344.0962,[M-H]-,30.0,val,Cc1cccc(S(=O)(=O)NCCC(O)c2cc3ccccc3o2)c1 +474021,Cc1cc(S(=O)(=O)NCCC(O)c2cc3ccccc3o2)ccc1,344.0962,[M-H]-,20.0,val,Cc1cccc(S(=O)(=O)NCCC(O)c2cc3ccccc3o2)c1 +474022,Cc1ccc(-c2ccc(S(=O)(=O)N3CCCC3C(=O)O)cc2)cc1,344.0962,[M-H]-,20.0,val,Cc1ccc(-c2ccc(S(=O)(=O)N3CCCC3C(=O)O)cc2)cc1 +474023,Cc1ccc(-c2ccc(S(=O)(=O)N3CCCC3C(=O)O)cc2)cc1,344.0962,[M-H]-,20.0,val,Cc1ccc(-c2ccc(S(=O)(=O)N3CCCC3C(=O)O)cc2)cc1 +474024,Cc1ccc(-c2ccc(S(=O)(=O)N3CCCC3C(=O)O)cc2)cc1,344.0962,[M-H]-,60.0,val,Cc1ccc(-c2ccc(S(=O)(=O)N3CCCC3C(=O)O)cc2)cc1 +474025,Cc1ccc(-c2ccc(S(=O)(=O)N3CCCC3C(=O)O)cc2)cc1,344.0962,[M-H]-,30.0,val,Cc1ccc(-c2ccc(S(=O)(=O)N3CCCC3C(=O)O)cc2)cc1 +474026,Cc1ccc(-c2ccc(S(=O)(=O)N3CCCC3C(=O)O)cc2)cc1,344.0962,[M-H]-,20.0,val,Cc1ccc(-c2ccc(S(=O)(=O)N3CCCC3C(=O)O)cc2)cc1 +474027,Cc1ccc(-c2ccc(S(=O)(=O)N3CCCC3C(=O)O)cc2)cc1,344.0962,[M-H]-,30.0,val,Cc1ccc(-c2ccc(S(=O)(=O)N3CCCC3C(=O)O)cc2)cc1 +474028,Cc1ccc(-c2ccc(S(=O)(=O)N3CCCC3C(=O)O)cc2)cc1,344.0962,[M-H]-,20.0,val,Cc1ccc(-c2ccc(S(=O)(=O)N3CCCC3C(=O)O)cc2)cc1 +474029,Cc1ccc(-c2ccc(S(=O)(=O)N3CCCC3C(=O)O)cc2)cc1,344.0962,[M-H]-,60.0,val,Cc1ccc(-c2ccc(S(=O)(=O)N3CCCC3C(=O)O)cc2)cc1 +474030,COC(=O)c1ccc(C(=O)NCC2(O)CCCc3sccc32)cc1,344.0962,[M-H]-,20.0,val,COC(=O)c1ccc(C(=O)NCC2(O)CCCc3sccc32)cc1 +474031,COC(=O)c1ccc(C(=O)NCC2(O)CCCc3sccc32)cc1,344.0962,[M-H]-,20.0,val,COC(=O)c1ccc(C(=O)NCC2(O)CCCc3sccc32)cc1 +474032,COC(=O)c1ccc(C(=O)NCC2(O)CCCc3sccc32)cc1,344.0962,[M-H]-,60.0,val,COC(=O)c1ccc(C(=O)NCC2(O)CCCc3sccc32)cc1 +474033,COC(=O)c1ccc(C(=O)NCC2(O)CCCc3sccc32)cc1,344.0962,[M-H]-,30.0,val,COC(=O)c1ccc(C(=O)NCC2(O)CCCc3sccc32)cc1 +474034,COC(=O)c1ccc(C(=O)NCC2(O)CCCc3sccc32)cc1,344.0962,[M-H]-,20.0,val,COC(=O)c1ccc(C(=O)NCC2(O)CCCc3sccc32)cc1 +474035,COC(=O)c1ccc(C(=O)NCC2(O)CCCc3sccc32)cc1,390.10168,[M+FA]-,20.0,val,COC(=O)c1ccc(C(=O)NCC2(O)CCCc3sccc32)cc1 +474036,COC(=O)c1ccc(C(=O)NCC2(O)CCCc3sccc32)cc1,390.10168,[M+FA]-,20.0,val,COC(=O)c1ccc(C(=O)NCC2(O)CCCc3sccc32)cc1 +474037,COC(=O)c1ccc(C(=O)NCC2(O)CCCc3sccc32)cc1,390.10168,[M+FA]-,60.0,val,COC(=O)c1ccc(C(=O)NCC2(O)CCCc3sccc32)cc1 +474038,COC(=O)c1ccc(C(=O)NCC2(O)CCCc3sccc32)cc1,390.10168,[M+FA]-,15.0,val,COC(=O)c1ccc(C(=O)NCC2(O)CCCc3sccc32)cc1 +474039,COC(=O)c1ccc(C(=O)NCC2(O)CCCc3sccc32)cc1,390.10168,[M+FA]-,20.0,val,COC(=O)c1ccc(C(=O)NCC2(O)CCCc3sccc32)cc1 +474040,Cc1cccc(S(=O)(=O)NCCC(O)c2cc3ccccc3o2)c1,344.0962,[M-H]-,20.0,val,Cc1cccc(S(=O)(=O)NCCC(O)c2cc3ccccc3o2)c1 +474041,Cc1cccc(S(=O)(=O)NCCC(O)c2cc3ccccc3o2)c1,344.0962,[M-H]-,20.0,val,Cc1cccc(S(=O)(=O)NCCC(O)c2cc3ccccc3o2)c1 +474042,Cc1cccc(S(=O)(=O)NCCC(O)c2cc3ccccc3o2)c1,344.0962,[M-H]-,60.0,val,Cc1cccc(S(=O)(=O)NCCC(O)c2cc3ccccc3o2)c1 +474043,Cc1cccc(S(=O)(=O)NCCC(O)c2cc3ccccc3o2)c1,344.0962,[M-H]-,30.0,val,Cc1cccc(S(=O)(=O)NCCC(O)c2cc3ccccc3o2)c1 +474044,Cc1cccc(S(=O)(=O)NCCC(O)c2cc3ccccc3o2)c1,344.0962,[M-H]-,20.0,val,Cc1cccc(S(=O)(=O)NCCC(O)c2cc3ccccc3o2)c1 +474045,Cc1cccc(S(=O)(=O)NCCC(O)c2cc3ccccc3o2)c1,344.0962,[M-H]-,30.0,val,Cc1cccc(S(=O)(=O)NCCC(O)c2cc3ccccc3o2)c1 +474046,Cc1cccc(S(=O)(=O)NCCC(O)c2cc3ccccc3o2)c1,344.0962,[M-H]-,20.0,val,Cc1cccc(S(=O)(=O)NCCC(O)c2cc3ccccc3o2)c1 +474047,Cc1cccc(S(=O)(=O)NCCC(O)c2cc3ccccc3o2)c1,344.0962,[M-H]-,60.0,val,Cc1cccc(S(=O)(=O)NCCC(O)c2cc3ccccc3o2)c1 +474048,Cc1cccc(S(=O)(=O)NCCC(O)c2cc3ccccc3o2)c1,380.07288,[M+Cl]-,20.0,val,Cc1cccc(S(=O)(=O)NCCC(O)c2cc3ccccc3o2)c1 +474049,Cc1cccc(S(=O)(=O)NCCC(O)c2cc3ccccc3o2)c1,380.07288,[M+Cl]-,20.0,val,Cc1cccc(S(=O)(=O)NCCC(O)c2cc3ccccc3o2)c1 +474050,Cc1cccc(S(=O)(=O)NCCC(O)c2cc3ccccc3o2)c1,380.07288,[M+Cl]-,60.0,val,Cc1cccc(S(=O)(=O)NCCC(O)c2cc3ccccc3o2)c1 +474051,Cc1cccc(S(=O)(=O)NCCC(O)c2cc3ccccc3o2)c1,380.07288,[M+Cl]-,15.0,val,Cc1cccc(S(=O)(=O)NCCC(O)c2cc3ccccc3o2)c1 +474052,Cc1cccc(S(=O)(=O)NCCC(O)c2cc3ccccc3o2)c1,380.07288,[M+Cl]-,20.0,val,Cc1cccc(S(=O)(=O)NCCC(O)c2cc3ccccc3o2)c1 +474053,CC(=O)c1cccc(NC(=O)CCCS(=O)(=O)c2ccccc2)c1,344.0962,[M-H]-,20.0,val,CC(=O)c1cccc(NC(=O)CCCS(=O)(=O)c2ccccc2)c1 +474054,CC(=O)c1cccc(NC(=O)CCCS(=O)(=O)c2ccccc2)c1,344.0962,[M-H]-,20.0,val,CC(=O)c1cccc(NC(=O)CCCS(=O)(=O)c2ccccc2)c1 +474055,CC(=O)c1cccc(NC(=O)CCCS(=O)(=O)c2ccccc2)c1,344.0962,[M-H]-,60.0,val,CC(=O)c1cccc(NC(=O)CCCS(=O)(=O)c2ccccc2)c1 +474056,CC(=O)c1cccc(NC(=O)CCCS(=O)(=O)c2ccccc2)c1,344.0962,[M-H]-,30.0,val,CC(=O)c1cccc(NC(=O)CCCS(=O)(=O)c2ccccc2)c1 +474057,CC(=O)c1cccc(NC(=O)CCCS(=O)(=O)c2ccccc2)c1,344.0962,[M-H]-,20.0,val,CC(=O)c1cccc(NC(=O)CCCS(=O)(=O)c2ccccc2)c1 +474058,CC(=O)c1cccc(NC(=O)CCCS(=O)(=O)c2ccccc2)c1,344.0962,[M-H]-,20.0,val,CC(=O)c1cccc(NC(=O)CCCS(=O)(=O)c2ccccc2)c1 +474059,CC(=O)c1cccc(NC(=O)CCCS(=O)(=O)c2ccccc2)c1,344.0962,[M-H]-,30.0,val,CC(=O)c1cccc(NC(=O)CCCS(=O)(=O)c2ccccc2)c1 +474060,CC(=O)c1cccc(NC(=O)CCCS(=O)(=O)c2ccccc2)c1,344.0962,[M-H]-,60.0,val,CC(=O)c1cccc(NC(=O)CCCS(=O)(=O)c2ccccc2)c1 +474061,CC(=O)c1cccc(NC(=O)CCCS(=O)(=O)c2ccccc2)c1,380.07288,[M+Cl]-,20.0,val,CC(=O)c1cccc(NC(=O)CCCS(=O)(=O)c2ccccc2)c1 +474062,CC(=O)c1cccc(NC(=O)CCCS(=O)(=O)c2ccccc2)c1,380.07288,[M+Cl]-,20.0,val,CC(=O)c1cccc(NC(=O)CCCS(=O)(=O)c2ccccc2)c1 +474063,CC(=O)c1cccc(NC(=O)CCCS(=O)(=O)c2ccccc2)c1,380.07288,[M+Cl]-,60.0,val,CC(=O)c1cccc(NC(=O)CCCS(=O)(=O)c2ccccc2)c1 +474064,CC(=O)c1cccc(NC(=O)CCCS(=O)(=O)c2ccccc2)c1,380.07288,[M+Cl]-,15.0,val,CC(=O)c1cccc(NC(=O)CCCS(=O)(=O)c2ccccc2)c1 +474065,CC(=O)c1cccc(NC(=O)CCCS(=O)(=O)c2ccccc2)c1,380.07288,[M+Cl]-,20.0,val,CC(=O)c1cccc(NC(=O)CCCS(=O)(=O)c2ccccc2)c1 +474066,CC(=O)c1cccc(NC(=O)CCCS(=O)(=O)c2ccccc2)c1,390.10168,[M+FA]-,20.0,val,CC(=O)c1cccc(NC(=O)CCCS(=O)(=O)c2ccccc2)c1 +474067,CC(=O)c1cccc(NC(=O)CCCS(=O)(=O)c2ccccc2)c1,390.10168,[M+FA]-,20.0,val,CC(=O)c1cccc(NC(=O)CCCS(=O)(=O)c2ccccc2)c1 +474068,CC(=O)c1cccc(NC(=O)CCCS(=O)(=O)c2ccccc2)c1,390.10168,[M+FA]-,60.0,val,CC(=O)c1cccc(NC(=O)CCCS(=O)(=O)c2ccccc2)c1 +474069,CC(=O)c1cccc(NC(=O)CCCS(=O)(=O)c2ccccc2)c1,390.10168,[M+FA]-,15.0,val,CC(=O)c1cccc(NC(=O)CCCS(=O)(=O)c2ccccc2)c1 +474070,CC(=O)c1cccc(NC(=O)CCCS(=O)(=O)c2ccccc2)c1,390.10168,[M+FA]-,20.0,val,CC(=O)c1cccc(NC(=O)CCCS(=O)(=O)c2ccccc2)c1 +474071,COC(=O)c1ccc(C(=O)NCC2(O)CCCc3sccc32)cc1,328.10019,[M+H-H2O]+,20.0,val,COC(=O)c1ccc(C(=O)NCC2(O)CCCc3sccc32)cc1 +474072,COC(=O)c1ccc(C(=O)NCC2(O)CCCc3sccc32)cc1,328.10019,[M+H-H2O]+,20.0,val,COC(=O)c1ccc(C(=O)NCC2(O)CCCc3sccc32)cc1 +474073,COC(=O)c1ccc(C(=O)NCC2(O)CCCc3sccc32)cc1,328.10019,[M+H-H2O]+,60.0,val,COC(=O)c1ccc(C(=O)NCC2(O)CCCc3sccc32)cc1 +474074,COC(=O)c1ccc(C(=O)NCC2(O)CCCc3sccc32)cc1,328.10019,[M+H-H2O]+,30.0,val,COC(=O)c1ccc(C(=O)NCC2(O)CCCc3sccc32)cc1 +474075,COC(=O)c1ccc(C(=O)NCC2(O)CCCc3sccc32)cc1,328.10019,[M+H-H2O]+,20.0,val,COC(=O)c1ccc(C(=O)NCC2(O)CCCc3sccc32)cc1 +474076,COC(=O)c1ccc(C(=O)NCC2(O)CCCc3sccc32)cc1,328.10019,[M+H-H2O]+,30.0,val,COC(=O)c1ccc(C(=O)NCC2(O)CCCc3sccc32)cc1 +474077,COC(=O)c1ccc(C(=O)NCC2(O)CCCc3sccc32)cc1,328.10019,[M+H-H2O]+,60.0,val,COC(=O)c1ccc(C(=O)NCC2(O)CCCc3sccc32)cc1 +474078,COC(=O)c1ccc(C(=O)NCC2(O)CCCc3sccc32)cc1,328.10019,[M+H-H2O]+,20.0,val,COC(=O)c1ccc(C(=O)NCC2(O)CCCc3sccc32)cc1 +474079,Cc1ccc(-c2ccc(S(=O)(=O)N3CCCC3C(=O)O)cc2)cc1,346.11075,[M+H]+,20.0,val,Cc1ccc(-c2ccc(S(=O)(=O)N3CCCC3C(=O)O)cc2)cc1 +474080,Cc1ccc(-c2ccc(S(=O)(=O)N3CCCC3C(=O)O)cc2)cc1,346.11075,[M+H]+,20.0,val,Cc1ccc(-c2ccc(S(=O)(=O)N3CCCC3C(=O)O)cc2)cc1 +474081,Cc1ccc(-c2ccc(S(=O)(=O)N3CCCC3C(=O)O)cc2)cc1,346.11075,[M+H]+,60.0,val,Cc1ccc(-c2ccc(S(=O)(=O)N3CCCC3C(=O)O)cc2)cc1 +474082,Cc1ccc(-c2ccc(S(=O)(=O)N3CCCC3C(=O)O)cc2)cc1,346.11075,[M+H]+,15.0,val,Cc1ccc(-c2ccc(S(=O)(=O)N3CCCC3C(=O)O)cc2)cc1 +474083,Cc1ccc(-c2ccc(S(=O)(=O)N3CCCC3C(=O)O)cc2)cc1,346.11075,[M+H]+,20.0,val,Cc1ccc(-c2ccc(S(=O)(=O)N3CCCC3C(=O)O)cc2)cc1 +474084,CC(=O)c1cccc(NC(=O)CCCS(=O)(=O)c2ccccc2)c1,346.11075,[M+H]+,15.0,val,CC(=O)c1cccc(NC(=O)CCCS(=O)(=O)c2ccccc2)c1 +474085,CC(=O)c1cccc(NC(=O)CCCS(=O)(=O)c2ccccc2)c1,346.11075,[M+H]+,15.0,val,CC(=O)c1cccc(NC(=O)CCCS(=O)(=O)c2ccccc2)c1 +474086,CC(=O)c1cccc(NC(=O)CCCS(=O)(=O)c2ccccc2)c1,346.11075,[M+H]+,20.0,val,CC(=O)c1cccc(NC(=O)CCCS(=O)(=O)c2ccccc2)c1 +474087,CC(=O)c1cccc(NC(=O)CCCS(=O)(=O)c2ccccc2)c1,346.11075,[M+H]+,60.0,val,CC(=O)c1cccc(NC(=O)CCCS(=O)(=O)c2ccccc2)c1 +474088,CC(=O)c1cccc(NC(=O)CCCS(=O)(=O)c2ccccc2)c1,346.11075,[M+H]+,15.0,val,CC(=O)c1cccc(NC(=O)CCCS(=O)(=O)c2ccccc2)c1 +474089,CCOc1c(CNC(=O)c2ccc(C(=O)O)o2)cc2OC(C)Cc2c1,344.11396,[M-H]-,20.0,val,CCOc1cc2c(cc1CNC(=O)c1ccc(C(=O)O)o1)OC(C)C2 +474090,CCOc1c(CNC(=O)c2ccc(C(=O)O)o2)cc2OC(C)Cc2c1,344.11396,[M-H]-,20.0,val,CCOc1cc2c(cc1CNC(=O)c1ccc(C(=O)O)o1)OC(C)C2 +474091,CCOc1c(CNC(=O)c2ccc(C(=O)O)o2)cc2OC(C)Cc2c1,344.11396,[M-H]-,60.0,val,CCOc1cc2c(cc1CNC(=O)c1ccc(C(=O)O)o1)OC(C)C2 +474092,CCOc1c(CNC(=O)c2ccc(C(=O)O)o2)cc2OC(C)Cc2c1,344.11396,[M-H]-,15.0,val,CCOc1cc2c(cc1CNC(=O)c1ccc(C(=O)O)o1)OC(C)C2 +474093,CCOc1c(CNC(=O)c2ccc(C(=O)O)o2)cc2OC(C)Cc2c1,344.11396,[M-H]-,20.0,val,CCOc1cc2c(cc1CNC(=O)c1ccc(C(=O)O)o1)OC(C)C2 +474094,CCOc1c(CNC(=O)c2ccc(C(=O)O)o2)cc2OC(C)Cc2c1,344.11396,[M-H]-,60.0,val,CCOc1cc2c(cc1CNC(=O)c1ccc(C(=O)O)o1)OC(C)C2 +474095,CCOc1c(CNC(=O)c2ccc(C(=O)O)o2)cc2OC(C)Cc2c1,344.11396,[M-H]-,15.0,val,CCOc1cc2c(cc1CNC(=O)c1ccc(C(=O)O)o1)OC(C)C2 +474096,CCOc1c(CNC(=O)c2ccc(C(=O)O)o2)cc2OC(C)Cc2c1,344.11396,[M-H]-,20.0,val,CCOc1cc2c(cc1CNC(=O)c1ccc(C(=O)O)o1)OC(C)C2 +474097,CCOc1c(CNC(=O)c2ccc(C(=O)O)o2)cc2OC(C)Cc2c1,346.12851,[M+H]+,20.0,val,CCOc1cc2c(cc1CNC(=O)c1ccc(C(=O)O)o1)OC(C)C2 +474098,CCOc1c(CNC(=O)c2ccc(C(=O)O)o2)cc2OC(C)Cc2c1,346.12851,[M+H]+,20.0,val,CCOc1cc2c(cc1CNC(=O)c1ccc(C(=O)O)o1)OC(C)C2 +474099,CCOc1c(CNC(=O)c2ccc(C(=O)O)o2)cc2OC(C)Cc2c1,346.12851,[M+H]+,60.0,val,CCOc1cc2c(cc1CNC(=O)c1ccc(C(=O)O)o1)OC(C)C2 +474100,CCOc1c(CNC(=O)c2ccc(C(=O)O)o2)cc2OC(C)Cc2c1,346.12851,[M+H]+,30.0,val,CCOc1cc2c(cc1CNC(=O)c1ccc(C(=O)O)o1)OC(C)C2 +474101,CCOc1c(CNC(=O)c2ccc(C(=O)O)o2)cc2OC(C)Cc2c1,346.12851,[M+H]+,20.0,val,CCOc1cc2c(cc1CNC(=O)c1ccc(C(=O)O)o1)OC(C)C2 +474102,COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1cc(OC)ccc1,346.12851,[M+H]+,20.0,val,COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1cccc(OC)c1 +474103,COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1cc(OC)ccc1,346.12851,[M+H]+,20.0,val,COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1cccc(OC)c1 +474104,COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1cc(OC)ccc1,346.12851,[M+H]+,60.0,val,COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1cccc(OC)c1 +474105,COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1cc(OC)ccc1,346.12851,[M+H]+,15.0,val,COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1cccc(OC)c1 +474106,COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1cc(OC)ccc1,346.12851,[M+H]+,20.0,val,COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1cccc(OC)c1 +474107,CC1=C(C(=O)OCC2CCCO2)C2(O)C(=O)c3ccccc3C2(O)N1,344.11396,[M-H]-,20.0,val,CC1=C(C(=O)OCC2CCCO2)C2(O)C(=O)c3ccccc3C2(O)N1 +474108,CC1=C(C(=O)OCC2CCCO2)C2(O)C(=O)c3ccccc3C2(O)N1,344.11396,[M-H]-,20.0,val,CC1=C(C(=O)OCC2CCCO2)C2(O)C(=O)c3ccccc3C2(O)N1 +474109,CC1=C(C(=O)OCC2CCCO2)C2(O)C(=O)c3ccccc3C2(O)N1,344.11396,[M-H]-,60.0,val,CC1=C(C(=O)OCC2CCCO2)C2(O)C(=O)c3ccccc3C2(O)N1 +474110,CC1=C(C(=O)OCC2CCCO2)C2(O)C(=O)c3ccccc3C2(O)N1,344.11396,[M-H]-,15.0,val,CC1=C(C(=O)OCC2CCCO2)C2(O)C(=O)c3ccccc3C2(O)N1 +474111,CC1=C(C(=O)OCC2CCCO2)C2(O)C(=O)c3ccccc3C2(O)N1,344.11396,[M-H]-,20.0,val,CC1=C(C(=O)OCC2CCCO2)C2(O)C(=O)c3ccccc3C2(O)N1 +474112,CC1=C(C(=O)OCC2CCCO2)C2(O)C(=O)c3ccccc3C2(O)N1,344.11396,[M-H]-,15.0,val,CC1=C(C(=O)OCC2CCCO2)C2(O)C(=O)c3ccccc3C2(O)N1 +474113,CC1=C(C(=O)OCC2CCCO2)C2(O)C(=O)c3ccccc3C2(O)N1,344.11396,[M-H]-,60.0,val,CC1=C(C(=O)OCC2CCCO2)C2(O)C(=O)c3ccccc3C2(O)N1 +474114,CC1=C(C(=O)OCC2CCCO2)C2(O)C(=O)c3ccccc3C2(O)N1,344.11396,[M-H]-,20.0,val,CC1=C(C(=O)OCC2CCCO2)C2(O)C(=O)c3ccccc3C2(O)N1 +474115,CC1=C(C(=O)OCC2CCCO2)C2(O)C(=O)c3ccccc3C2(O)N1,380.09064,[M+Cl]-,20.0,val,CC1=C(C(=O)OCC2CCCO2)C2(O)C(=O)c3ccccc3C2(O)N1 +474116,CC1=C(C(=O)OCC2CCCO2)C2(O)C(=O)c3ccccc3C2(O)N1,380.09064,[M+Cl]-,20.0,val,CC1=C(C(=O)OCC2CCCO2)C2(O)C(=O)c3ccccc3C2(O)N1 +474117,CC1=C(C(=O)OCC2CCCO2)C2(O)C(=O)c3ccccc3C2(O)N1,380.09064,[M+Cl]-,15.0,val,CC1=C(C(=O)OCC2CCCO2)C2(O)C(=O)c3ccccc3C2(O)N1 +474118,CC1=C(C(=O)OCC2CCCO2)C2(O)C(=O)c3ccccc3C2(O)N1,380.09064,[M+Cl]-,20.0,val,CC1=C(C(=O)OCC2CCCO2)C2(O)C(=O)c3ccccc3C2(O)N1 +474119,CC1=C(C(=O)OCC2CCCO2)C2(O)C(=O)c3ccccc3C2(O)N1,390.11944,[M+FA]-,20.0,val,CC1=C(C(=O)OCC2CCCO2)C2(O)C(=O)c3ccccc3C2(O)N1 +474120,CC1=C(C(=O)OCC2CCCO2)C2(O)C(=O)c3ccccc3C2(O)N1,390.11944,[M+FA]-,20.0,val,CC1=C(C(=O)OCC2CCCO2)C2(O)C(=O)c3ccccc3C2(O)N1 +474121,CC1=C(C(=O)OCC2CCCO2)C2(O)C(=O)c3ccccc3C2(O)N1,390.11944,[M+FA]-,60.0,val,CC1=C(C(=O)OCC2CCCO2)C2(O)C(=O)c3ccccc3C2(O)N1 +474122,CC1=C(C(=O)OCC2CCCO2)C2(O)C(=O)c3ccccc3C2(O)N1,390.11944,[M+FA]-,30.0,val,CC1=C(C(=O)OCC2CCCO2)C2(O)C(=O)c3ccccc3C2(O)N1 +474123,CC1=C(C(=O)OCC2CCCO2)C2(O)C(=O)c3ccccc3C2(O)N1,390.11944,[M+FA]-,20.0,val,CC1=C(C(=O)OCC2CCCO2)C2(O)C(=O)c3ccccc3C2(O)N1 +474124,CCCOC(=O)c1ccc(NC(=O)C2C3C=CC(O3)C2C(=O)O)cc1,344.11396,[M-H]-,20.0,val,CCCOC(=O)c1ccc(NC(=O)C2C3C=CC(O3)C2C(=O)O)cc1 +474125,CCCOC(=O)c1ccc(NC(=O)C2C3C=CC(O3)C2C(=O)O)cc1,344.11396,[M-H]-,20.0,val,CCCOC(=O)c1ccc(NC(=O)C2C3C=CC(O3)C2C(=O)O)cc1 +474126,CCCOC(=O)c1ccc(NC(=O)C2C3C=CC(O3)C2C(=O)O)cc1,344.11396,[M-H]-,15.0,val,CCCOC(=O)c1ccc(NC(=O)C2C3C=CC(O3)C2C(=O)O)cc1 +474127,CCCOC(=O)c1ccc(NC(=O)C2C3C=CC(O3)C2C(=O)O)cc1,344.11396,[M-H]-,60.0,val,CCCOC(=O)c1ccc(NC(=O)C2C3C=CC(O3)C2C(=O)O)cc1 +474128,CCCOC(=O)c1ccc(NC(=O)C2C3C=CC(O3)C2C(=O)O)cc1,344.11396,[M-H]-,20.0,val,CCCOC(=O)c1ccc(NC(=O)C2C3C=CC(O3)C2C(=O)O)cc1 +474129,CC1=C(C(=O)OCC2CCCO2)C2(O)C(=O)c3ccccc3C2(O)N1,328.11795,[M+H-H2O]+,20.0,val,CC1=C(C(=O)OCC2CCCO2)C2(O)C(=O)c3ccccc3C2(O)N1 +474130,CC1=C(C(=O)OCC2CCCO2)C2(O)C(=O)c3ccccc3C2(O)N1,328.11795,[M+H-H2O]+,20.0,val,CC1=C(C(=O)OCC2CCCO2)C2(O)C(=O)c3ccccc3C2(O)N1 +474131,CC1=C(C(=O)OCC2CCCO2)C2(O)C(=O)c3ccccc3C2(O)N1,328.11795,[M+H-H2O]+,30.0,val,CC1=C(C(=O)OCC2CCCO2)C2(O)C(=O)c3ccccc3C2(O)N1 +474132,CC1=C(C(=O)OCC2CCCO2)C2(O)C(=O)c3ccccc3C2(O)N1,328.11795,[M+H-H2O]+,60.0,val,CC1=C(C(=O)OCC2CCCO2)C2(O)C(=O)c3ccccc3C2(O)N1 +474133,CC1=C(C(=O)OCC2CCCO2)C2(O)C(=O)c3ccccc3C2(O)N1,328.11795,[M+H-H2O]+,20.0,val,CC1=C(C(=O)OCC2CCCO2)C2(O)C(=O)c3ccccc3C2(O)N1 +474134,CC1=C(C(=O)OCC2CCCO2)C2(O)C(=O)c3ccccc3C2(O)N1,346.12851,[M+H]+,20.0,val,CC1=C(C(=O)OCC2CCCO2)C2(O)C(=O)c3ccccc3C2(O)N1 +474135,CC1=C(C(=O)OCC2CCCO2)C2(O)C(=O)c3ccccc3C2(O)N1,346.12851,[M+H]+,20.0,val,CC1=C(C(=O)OCC2CCCO2)C2(O)C(=O)c3ccccc3C2(O)N1 +474136,CC1=C(C(=O)OCC2CCCO2)C2(O)C(=O)c3ccccc3C2(O)N1,346.12851,[M+H]+,60.0,val,CC1=C(C(=O)OCC2CCCO2)C2(O)C(=O)c3ccccc3C2(O)N1 +474137,CC1=C(C(=O)OCC2CCCO2)C2(O)C(=O)c3ccccc3C2(O)N1,346.12851,[M+H]+,15.0,val,CC1=C(C(=O)OCC2CCCO2)C2(O)C(=O)c3ccccc3C2(O)N1 +474138,CC1=C(C(=O)OCC2CCCO2)C2(O)C(=O)c3ccccc3C2(O)N1,346.12851,[M+H]+,20.0,val,CC1=C(C(=O)OCC2CCCO2)C2(O)C(=O)c3ccccc3C2(O)N1 +474139,CC1=C(C(=O)OCC2CCCO2)C2(O)C(=O)c3ccccc3C2(O)N1,368.11046,[M+Na]+,20.0,val,CC1=C(C(=O)OCC2CCCO2)C2(O)C(=O)c3ccccc3C2(O)N1 +474140,CC1=C(C(=O)OCC2CCCO2)C2(O)C(=O)c3ccccc3C2(O)N1,368.11046,[M+Na]+,20.0,val,CC1=C(C(=O)OCC2CCCO2)C2(O)C(=O)c3ccccc3C2(O)N1 +474141,CC1=C(C(=O)OCC2CCCO2)C2(O)C(=O)c3ccccc3C2(O)N1,368.11046,[M+Na]+,60.0,val,CC1=C(C(=O)OCC2CCCO2)C2(O)C(=O)c3ccccc3C2(O)N1 +474142,CC1=C(C(=O)OCC2CCCO2)C2(O)C(=O)c3ccccc3C2(O)N1,368.11046,[M+Na]+,30.0,val,CC1=C(C(=O)OCC2CCCO2)C2(O)C(=O)c3ccccc3C2(O)N1 +474143,CC1=C(C(=O)OCC2CCCO2)C2(O)C(=O)c3ccccc3C2(O)N1,368.11046,[M+Na]+,20.0,val,CC1=C(C(=O)OCC2CCCO2)C2(O)C(=O)c3ccccc3C2(O)N1 +474144,O=S1(=O)C[C@H](NCc2cc3c(cc2)OCO3)[C@@H](S(=O)(=O)c2ccccc2)C1,454.06358,[M+FA]-,20.0,val,O=S1(=O)C[C@H](NCc2ccc3c(c2)OCO3)[C@@H](S(=O)(=O)c2ccccc2)C1 +474145,O=S1(=O)C[C@H](NCc2cc3c(cc2)OCO3)[C@@H](S(=O)(=O)c2ccccc2)C1,454.06358,[M+FA]-,20.0,val,O=S1(=O)C[C@H](NCc2ccc3c(c2)OCO3)[C@@H](S(=O)(=O)c2ccccc2)C1 +474146,O=S1(=O)C[C@H](NCc2cc3c(cc2)OCO3)[C@@H](S(=O)(=O)c2ccccc2)C1,454.06358,[M+FA]-,60.0,val,O=S1(=O)C[C@H](NCc2ccc3c(c2)OCO3)[C@@H](S(=O)(=O)c2ccccc2)C1 +474147,O=S1(=O)C[C@H](NCc2cc3c(cc2)OCO3)[C@@H](S(=O)(=O)c2ccccc2)C1,454.06358,[M+FA]-,15.0,val,O=S1(=O)C[C@H](NCc2ccc3c(c2)OCO3)[C@@H](S(=O)(=O)c2ccccc2)C1 +474148,O=S1(=O)C[C@H](NCc2cc3c(cc2)OCO3)[C@@H](S(=O)(=O)c2ccccc2)C1,454.06358,[M+FA]-,20.0,val,O=S1(=O)C[C@H](NCc2ccc3c(c2)OCO3)[C@@H](S(=O)(=O)c2ccccc2)C1 +474149,O=S1(=O)C[C@H](NCc2cc3c(cc2)OCO3)[C@@H](S(=O)(=O)c2ccccc2)C1,410.07265,[M+H]+,20.0,val,O=S1(=O)C[C@H](NCc2ccc3c(c2)OCO3)[C@@H](S(=O)(=O)c2ccccc2)C1 +474150,O=S1(=O)C[C@H](NCc2cc3c(cc2)OCO3)[C@@H](S(=O)(=O)c2ccccc2)C1,410.07265,[M+H]+,20.0,val,O=S1(=O)C[C@H](NCc2ccc3c(c2)OCO3)[C@@H](S(=O)(=O)c2ccccc2)C1 +474151,O=S1(=O)C[C@H](NCc2cc3c(cc2)OCO3)[C@@H](S(=O)(=O)c2ccccc2)C1,410.07265,[M+H]+,60.0,val,O=S1(=O)C[C@H](NCc2ccc3c(c2)OCO3)[C@@H](S(=O)(=O)c2ccccc2)C1 +474152,O=S1(=O)C[C@H](NCc2cc3c(cc2)OCO3)[C@@H](S(=O)(=O)c2ccccc2)C1,410.07265,[M+H]+,15.0,val,O=S1(=O)C[C@H](NCc2ccc3c(c2)OCO3)[C@@H](S(=O)(=O)c2ccccc2)C1 +474153,O=S1(=O)C[C@H](NCc2cc3c(cc2)OCO3)[C@@H](S(=O)(=O)c2ccccc2)C1,410.07265,[M+H]+,20.0,val,O=S1(=O)C[C@H](NCc2ccc3c(c2)OCO3)[C@@H](S(=O)(=O)c2ccccc2)C1 +474154,O=S1(=O)C[C@H](NCc2cc3c(cc2)OCO3)[C@@H](S(=O)(=O)c2ccccc2)C1,410.07265,[M+H]+,60.0,val,O=S1(=O)C[C@H](NCc2ccc3c(c2)OCO3)[C@@H](S(=O)(=O)c2ccccc2)C1 +474155,O=S1(=O)C[C@H](NCc2cc3c(cc2)OCO3)[C@@H](S(=O)(=O)c2ccccc2)C1,410.07265,[M+H]+,20.0,val,O=S1(=O)C[C@H](NCc2ccc3c(c2)OCO3)[C@@H](S(=O)(=O)c2ccccc2)C1 +474156,CN(C)C(CNC(=O)Cc1ccc(Cl)cc1)c1ccc(F)cc1,369.09422,[M+Cl]-,20.0,val,CN(C)C(CNC(=O)Cc1ccc(Cl)cc1)c1ccc(F)cc1 +474157,CN(C)C(CNC(=O)Cc1ccc(Cl)cc1)c1ccc(F)cc1,369.09422,[M+Cl]-,20.0,val,CN(C)C(CNC(=O)Cc1ccc(Cl)cc1)c1ccc(F)cc1 +474158,CN(C)C(CNC(=O)Cc1ccc(Cl)cc1)c1ccc(F)cc1,369.09422,[M+Cl]-,60.0,val,CN(C)C(CNC(=O)Cc1ccc(Cl)cc1)c1ccc(F)cc1 +474159,CN(C)C(CNC(=O)Cc1ccc(Cl)cc1)c1ccc(F)cc1,369.09422,[M+Cl]-,15.0,val,CN(C)C(CNC(=O)Cc1ccc(Cl)cc1)c1ccc(F)cc1 +474160,CN(C)C(CNC(=O)Cc1ccc(Cl)cc1)c1ccc(F)cc1,369.09422,[M+Cl]-,20.0,val,CN(C)C(CNC(=O)Cc1ccc(Cl)cc1)c1ccc(F)cc1 +474161,CN(C)C(CNC(=O)Cc1ccc(Cl)cc1)c1ccc(F)cc1,379.12302,[M+FA]-,20.0,val,CN(C)C(CNC(=O)Cc1ccc(Cl)cc1)c1ccc(F)cc1 +474162,CN(C)C(CNC(=O)Cc1ccc(Cl)cc1)c1ccc(F)cc1,379.12302,[M+FA]-,20.0,val,CN(C)C(CNC(=O)Cc1ccc(Cl)cc1)c1ccc(F)cc1 +474163,CN(C)C(CNC(=O)Cc1ccc(Cl)cc1)c1ccc(F)cc1,379.12302,[M+FA]-,60.0,val,CN(C)C(CNC(=O)Cc1ccc(Cl)cc1)c1ccc(F)cc1 +474164,CN(C)C(CNC(=O)Cc1ccc(Cl)cc1)c1ccc(F)cc1,379.12302,[M+FA]-,15.0,val,CN(C)C(CNC(=O)Cc1ccc(Cl)cc1)c1ccc(F)cc1 +474165,CN(C)C(CNC(=O)Cc1ccc(Cl)cc1)c1ccc(F)cc1,379.12302,[M+FA]-,20.0,val,CN(C)C(CNC(=O)Cc1ccc(Cl)cc1)c1ccc(F)cc1 +474166,CN(C)C(CNC(=O)Cc1ccc(Cl)cc1)c1ccc(F)cc1,335.13209,[M+H]+,20.0,val,CN(C)C(CNC(=O)Cc1ccc(Cl)cc1)c1ccc(F)cc1 +474167,CN(C)C(CNC(=O)Cc1ccc(Cl)cc1)c1ccc(F)cc1,335.13209,[M+H]+,20.0,val,CN(C)C(CNC(=O)Cc1ccc(Cl)cc1)c1ccc(F)cc1 +474168,CN(C)C(CNC(=O)Cc1ccc(Cl)cc1)c1ccc(F)cc1,335.13209,[M+H]+,15.0,val,CN(C)C(CNC(=O)Cc1ccc(Cl)cc1)c1ccc(F)cc1 +474169,CN(C)C(CNC(=O)Cc1ccc(Cl)cc1)c1ccc(F)cc1,335.13209,[M+H]+,60.0,val,CN(C)C(CNC(=O)Cc1ccc(Cl)cc1)c1ccc(F)cc1 +474170,CN(C)C(CNC(=O)Cc1ccc(Cl)cc1)c1ccc(F)cc1,335.13209,[M+H]+,30.0,val,CN(C)C(CNC(=O)Cc1ccc(Cl)cc1)c1ccc(F)cc1 +474171,CN(C)C(CNC(=O)Cc1ccc(Cl)cc1)c1ccc(F)cc1,335.13209,[M+H]+,20.0,val,CN(C)C(CNC(=O)Cc1ccc(Cl)cc1)c1ccc(F)cc1 +474172,CN(C)C(CNC(=O)Cc1ccc(Cl)cc1)c1ccc(F)cc1,335.13209,[M+H]+,60.0,val,CN(C)C(CNC(=O)Cc1ccc(Cl)cc1)c1ccc(F)cc1 +474173,CN(C)C(CNC(=O)Cc1ccc(Cl)cc1)c1ccc(F)cc1,335.13209,[M+H]+,20.0,val,CN(C)C(CNC(=O)Cc1ccc(Cl)cc1)c1ccc(F)cc1 +474174,Cc1nnc2CCC(C(=O)NCC3(c4c(Cl)cc(F)cc4)CC3)Cn12,361.12369,[M-H]-,20.0,val,Cc1nnc2n1CC(C(=O)NCC1(c3ccc(F)cc3Cl)CC1)CC2 +474175,Cc1nnc2CCC(C(=O)NCC3(c4c(Cl)cc(F)cc4)CC3)Cn12,361.12369,[M-H]-,60.0,val,Cc1nnc2n1CC(C(=O)NCC1(c3ccc(F)cc3Cl)CC1)CC2 +474176,Cc1nnc2CCC(C(=O)NCC3(c4c(Cl)cc(F)cc4)CC3)Cn12,361.12369,[M-H]-,30.0,val,Cc1nnc2n1CC(C(=O)NCC1(c3ccc(F)cc3Cl)CC1)CC2 +474177,Cc1nnc2CCC(C(=O)NCC3(c4c(Cl)cc(F)cc4)CC3)Cn12,361.12369,[M-H]-,20.0,val,Cc1nnc2n1CC(C(=O)NCC1(c3ccc(F)cc3Cl)CC1)CC2 +474178,Cc1nnc2CCC(C(=O)NCC3(c4c(Cl)cc(F)cc4)CC3)Cn12,407.12917,[M+FA]-,20.0,val,Cc1nnc2n1CC(C(=O)NCC1(c3ccc(F)cc3Cl)CC1)CC2 +474179,Cc1nnc2CCC(C(=O)NCC3(c4c(Cl)cc(F)cc4)CC3)Cn12,407.12917,[M+FA]-,20.0,val,Cc1nnc2n1CC(C(=O)NCC1(c3ccc(F)cc3Cl)CC1)CC2 +474180,Cc1nnc2CCC(C(=O)NCC3(c4c(Cl)cc(F)cc4)CC3)Cn12,407.12917,[M+FA]-,60.0,val,Cc1nnc2n1CC(C(=O)NCC1(c3ccc(F)cc3Cl)CC1)CC2 +474181,Cc1nnc2CCC(C(=O)NCC3(c4c(Cl)cc(F)cc4)CC3)Cn12,407.12917,[M+FA]-,15.0,val,Cc1nnc2n1CC(C(=O)NCC1(c3ccc(F)cc3Cl)CC1)CC2 +474182,Cc1nnc2CCC(C(=O)NCC3(c4c(Cl)cc(F)cc4)CC3)Cn12,407.12917,[M+FA]-,20.0,val,Cc1nnc2n1CC(C(=O)NCC1(c3ccc(F)cc3Cl)CC1)CC2 +474183,Cc1nnc2CCC(C(=O)NCC3(c4c(Cl)cc(F)cc4)CC3)Cn12,407.12917,[M+FA]-,60.0,val,Cc1nnc2n1CC(C(=O)NCC1(c3ccc(F)cc3Cl)CC1)CC2 +474184,Cc1nnc2CCC(C(=O)NCC3(c4c(Cl)cc(F)cc4)CC3)Cn12,407.12917,[M+FA]-,15.0,val,Cc1nnc2n1CC(C(=O)NCC1(c3ccc(F)cc3Cl)CC1)CC2 +474185,Cc1nnc2CCC(C(=O)NCC3(c4c(Cl)cc(F)cc4)CC3)Cn12,407.12917,[M+FA]-,20.0,val,Cc1nnc2n1CC(C(=O)NCC1(c3ccc(F)cc3Cl)CC1)CC2 +474186,Cn1ncc(C(=O)NC2CCN(c3cc(F)c(Cl)cc3)C2)c1C1CC1,397.10037,[M+Cl]-,15.0,val,Cn1ncc(C(=O)NC2CCN(c3ccc(Cl)c(F)c3)C2)c1C1CC1 +474187,Cn1ncc(C(=O)NC2CCN(c3cc(F)c(Cl)cc3)C2)c1C1CC1,397.10037,[M+Cl]-,60.0,val,Cn1ncc(C(=O)NC2CCN(c3ccc(Cl)c(F)c3)C2)c1C1CC1 +474188,Cn1ncc(C(=O)NC2CCN(c3cc(F)c(Cl)cc3)C2)c1C1CC1,407.12917,[M+FA]-,20.0,val,Cn1ncc(C(=O)NC2CCN(c3ccc(Cl)c(F)c3)C2)c1C1CC1 +474189,Cn1ncc(C(=O)NC2CCN(c3cc(F)c(Cl)cc3)C2)c1C1CC1,407.12917,[M+FA]-,20.0,val,Cn1ncc(C(=O)NC2CCN(c3ccc(Cl)c(F)c3)C2)c1C1CC1 +474190,Cn1ncc(C(=O)NC2CCN(c3cc(F)c(Cl)cc3)C2)c1C1CC1,407.12917,[M+FA]-,60.0,val,Cn1ncc(C(=O)NC2CCN(c3ccc(Cl)c(F)c3)C2)c1C1CC1 +474191,Cn1ncc(C(=O)NC2CCN(c3cc(F)c(Cl)cc3)C2)c1C1CC1,407.12917,[M+FA]-,15.0,val,Cn1ncc(C(=O)NC2CCN(c3ccc(Cl)c(F)c3)C2)c1C1CC1 +474192,Cn1ncc(C(=O)NC2CCN(c3cc(F)c(Cl)cc3)C2)c1C1CC1,407.12917,[M+FA]-,20.0,val,Cn1ncc(C(=O)NC2CCN(c3ccc(Cl)c(F)c3)C2)c1C1CC1 +474193,Cn1ncc(C(=O)NC2CCN(c3cc(F)c(Cl)cc3)C2)c1C1CC1,327.11712,[M+H-2H2O]+,20.0,val,Cn1ncc(C(=O)NC2CCN(c3ccc(Cl)c(F)c3)C2)c1C1CC1 +474194,Cn1ncc(C(=O)NC2CCN(c3cc(F)c(Cl)cc3)C2)c1C1CC1,327.11712,[M+H-2H2O]+,20.0,val,Cn1ncc(C(=O)NC2CCN(c3ccc(Cl)c(F)c3)C2)c1C1CC1 +474195,Cn1ncc(C(=O)NC2CCN(c3cc(F)c(Cl)cc3)C2)c1C1CC1,327.11712,[M+H-2H2O]+,60.0,val,Cn1ncc(C(=O)NC2CCN(c3ccc(Cl)c(F)c3)C2)c1C1CC1 +474196,Cn1ncc(C(=O)NC2CCN(c3cc(F)c(Cl)cc3)C2)c1C1CC1,327.11712,[M+H-2H2O]+,15.0,val,Cn1ncc(C(=O)NC2CCN(c3ccc(Cl)c(F)c3)C2)c1C1CC1 +474197,Cn1ncc(C(=O)NC2CCN(c3cc(F)c(Cl)cc3)C2)c1C1CC1,327.11712,[M+H-2H2O]+,20.0,val,Cn1ncc(C(=O)NC2CCN(c3ccc(Cl)c(F)c3)C2)c1C1CC1 +474198,Cn1ncc(C(=O)NC2CCN(c3cc(F)c(Cl)cc3)C2)c1C1CC1,363.13824,[M+H]+,20.0,val,Cn1ncc(C(=O)NC2CCN(c3ccc(Cl)c(F)c3)C2)c1C1CC1 +474199,Cn1ncc(C(=O)NC2CCN(c3cc(F)c(Cl)cc3)C2)c1C1CC1,363.13824,[M+H]+,20.0,val,Cn1ncc(C(=O)NC2CCN(c3ccc(Cl)c(F)c3)C2)c1C1CC1 +474200,Cn1ncc(C(=O)NC2CCN(c3cc(F)c(Cl)cc3)C2)c1C1CC1,363.13824,[M+H]+,60.0,val,Cn1ncc(C(=O)NC2CCN(c3ccc(Cl)c(F)c3)C2)c1C1CC1 +474201,Cn1ncc(C(=O)NC2CCN(c3cc(F)c(Cl)cc3)C2)c1C1CC1,363.13824,[M+H]+,30.0,val,Cn1ncc(C(=O)NC2CCN(c3ccc(Cl)c(F)c3)C2)c1C1CC1 +474202,Cn1ncc(C(=O)NC2CCN(c3cc(F)c(Cl)cc3)C2)c1C1CC1,363.13824,[M+H]+,20.0,val,Cn1ncc(C(=O)NC2CCN(c3ccc(Cl)c(F)c3)C2)c1C1CC1 +474203,Cc1nnc2CCC(C(=O)NCC3(c4c(Cl)cc(F)cc4)CC3)Cn12,363.13824,[M+H]+,20.0,val,Cc1nnc2n1CC(C(=O)NCC1(c3ccc(F)cc3Cl)CC1)CC2 +474204,Cc1nnc2CCC(C(=O)NCC3(c4c(Cl)cc(F)cc4)CC3)Cn12,363.13824,[M+H]+,20.0,val,Cc1nnc2n1CC(C(=O)NCC1(c3ccc(F)cc3Cl)CC1)CC2 +474205,Cc1nnc2CCC(C(=O)NCC3(c4c(Cl)cc(F)cc4)CC3)Cn12,363.13824,[M+H]+,60.0,val,Cc1nnc2n1CC(C(=O)NCC1(c3ccc(F)cc3Cl)CC1)CC2 +474206,Cc1nnc2CCC(C(=O)NCC3(c4c(Cl)cc(F)cc4)CC3)Cn12,363.13824,[M+H]+,20.0,val,Cc1nnc2n1CC(C(=O)NCC1(c3ccc(F)cc3Cl)CC1)CC2 +474207,Cc1nnc2CCC(C(=O)NCC3(c4c(Cl)cc(F)cc4)CC3)Cn12,363.13824,[M+H]+,45.0,val,Cc1nnc2n1CC(C(=O)NCC1(c3ccc(F)cc3Cl)CC1)CC2 +474208,Cc1nnc2CCC(C(=O)NCC3(c4c(Cl)cc(F)cc4)CC3)Cn12,363.13824,[M+H]+,60.0,val,Cc1nnc2n1CC(C(=O)NCC1(c3ccc(F)cc3Cl)CC1)CC2 +474209,Cc1nnc2CCC(C(=O)NCC3(c4c(Cl)cc(F)cc4)CC3)Cn12,363.13824,[M+H]+,20.0,val,Cc1nnc2n1CC(C(=O)NCC1(c3ccc(F)cc3Cl)CC1)CC2 +474210,COc1cc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCC3)cc(OC)c1OC,398.13331,[M-H]-,20.0,val,COc1cc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCC3)cc(OC)c1OC +474211,COc1cc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCC3)cc(OC)c1OC,398.13331,[M-H]-,20.0,val,COc1cc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCC3)cc(OC)c1OC +474212,COc1cc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCC3)cc(OC)c1OC,398.13331,[M-H]-,30.0,val,COc1cc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCC3)cc(OC)c1OC +474213,COc1cc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCC3)cc(OC)c1OC,398.13331,[M-H]-,60.0,val,COc1cc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCC3)cc(OC)c1OC +474214,COc1cc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCC3)cc(OC)c1OC,398.13331,[M-H]-,20.0,val,COc1cc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCC3)cc(OC)c1OC +474215,COc1cc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCC3)cc(OC)c1OC,398.13331,[M-H]-,45.0,val,COc1cc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCC3)cc(OC)c1OC +474216,COc1cc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCC3)cc(OC)c1OC,398.13331,[M-H]-,60.0,val,COc1cc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCC3)cc(OC)c1OC +474217,COc1cc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCC3)cc(OC)c1OC,398.13331,[M-H]-,20.0,val,COc1cc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCC3)cc(OC)c1OC +474218,COc1cc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCC3)cc(OC)c1OC,434.10999,[M+Cl]-,20.0,val,COc1cc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCC3)cc(OC)c1OC +474219,COc1cc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCC3)cc(OC)c1OC,434.10999,[M+Cl]-,20.0,val,COc1cc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCC3)cc(OC)c1OC +474220,COc1cc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCC3)cc(OC)c1OC,434.10999,[M+Cl]-,60.0,val,COc1cc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCC3)cc(OC)c1OC +474221,COc1cc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCC3)cc(OC)c1OC,434.10999,[M+Cl]-,15.0,val,COc1cc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCC3)cc(OC)c1OC +474222,COc1cc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCC3)cc(OC)c1OC,434.10999,[M+Cl]-,20.0,val,COc1cc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCC3)cc(OC)c1OC +474223,COc1cc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCC3)cc(OC)c1OC,434.10999,[M+Cl]-,60.0,val,COc1cc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCC3)cc(OC)c1OC +474224,COc1cc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCC3)cc(OC)c1OC,434.10999,[M+Cl]-,15.0,val,COc1cc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCC3)cc(OC)c1OC +474225,COc1cc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCC3)cc(OC)c1OC,434.10999,[M+Cl]-,20.0,val,COc1cc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCC3)cc(OC)c1OC +474226,COc1cc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCC3)cc(OC)c1OC,444.13879,[M+FA]-,20.0,val,COc1cc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCC3)cc(OC)c1OC +474227,COc1cc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCC3)cc(OC)c1OC,444.13879,[M+FA]-,20.0,val,COc1cc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCC3)cc(OC)c1OC +474228,COc1cc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCC3)cc(OC)c1OC,444.13879,[M+FA]-,60.0,val,COc1cc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCC3)cc(OC)c1OC +474229,COc1cc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCC3)cc(OC)c1OC,444.13879,[M+FA]-,15.0,val,COc1cc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCC3)cc(OC)c1OC +474230,COc1cc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCC3)cc(OC)c1OC,444.13879,[M+FA]-,20.0,val,COc1cc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCC3)cc(OC)c1OC +474231,COc1cc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCC3)cc(OC)c1OC,444.13879,[M+FA]-,60.0,val,COc1cc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCC3)cc(OC)c1OC +474232,COc1cc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCC3)cc(OC)c1OC,444.13879,[M+FA]-,15.0,val,COc1cc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCC3)cc(OC)c1OC +474233,COc1cc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCC3)cc(OC)c1OC,444.13879,[M+FA]-,20.0,val,COc1cc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCC3)cc(OC)c1OC +474234,COc1cc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCC3)cc(OC)c1OC,400.14787,[M+H]+,20.0,val,COc1cc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCC3)cc(OC)c1OC +474235,COc1cc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCC3)cc(OC)c1OC,400.14787,[M+H]+,20.0,val,COc1cc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCC3)cc(OC)c1OC +474236,COc1cc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCC3)cc(OC)c1OC,400.14787,[M+H]+,60.0,val,COc1cc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCC3)cc(OC)c1OC +474237,COc1cc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCC3)cc(OC)c1OC,400.14787,[M+H]+,30.0,val,COc1cc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCC3)cc(OC)c1OC +474238,COc1cc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCC3)cc(OC)c1OC,400.14787,[M+H]+,20.0,val,COc1cc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCC3)cc(OC)c1OC +474239,COc1cc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCC3)cc(OC)c1OC,400.14787,[M+H]+,60.0,val,COc1cc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCC3)cc(OC)c1OC +474240,COc1cc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCC3)cc(OC)c1OC,400.14787,[M+H]+,30.0,val,COc1cc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCC3)cc(OC)c1OC +474241,COc1cc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCC3)cc(OC)c1OC,400.14787,[M+H]+,20.0,val,COc1cc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCC3)cc(OC)c1OC +474242,O=C(CN1C(=O)CCC1=O)N1CCC(COc2cccc(C(F)(F)F)n2)CC1,400.14787,[M+H]+,20.0,val,O=C(CN1C(=O)CCC1=O)N1CCC(COc2cccc(C(F)(F)F)n2)CC1 +474243,O=C(CN1C(=O)CCC1=O)N1CCC(COc2cccc(C(F)(F)F)n2)CC1,400.14787,[M+H]+,20.0,val,O=C(CN1C(=O)CCC1=O)N1CCC(COc2cccc(C(F)(F)F)n2)CC1 +474244,O=C(CN1C(=O)CCC1=O)N1CCC(COc2cccc(C(F)(F)F)n2)CC1,400.14787,[M+H]+,60.0,val,O=C(CN1C(=O)CCC1=O)N1CCC(COc2cccc(C(F)(F)F)n2)CC1 +474245,O=C(CN1C(=O)CCC1=O)N1CCC(COc2cccc(C(F)(F)F)n2)CC1,400.14787,[M+H]+,30.0,val,O=C(CN1C(=O)CCC1=O)N1CCC(COc2cccc(C(F)(F)F)n2)CC1 +474246,O=C(CN1C(=O)CCC1=O)N1CCC(COc2cccc(C(F)(F)F)n2)CC1,400.14787,[M+H]+,20.0,val,O=C(CN1C(=O)CCC1=O)N1CCC(COc2cccc(C(F)(F)F)n2)CC1 +474247,O=C(CN1C(=O)CCC1=O)N1CCC(COc2cccc(C(F)(F)F)n2)CC1,400.14787,[M+H]+,30.0,val,O=C(CN1C(=O)CCC1=O)N1CCC(COc2cccc(C(F)(F)F)n2)CC1 +474248,O=C(CN1C(=O)CCC1=O)N1CCC(COc2cccc(C(F)(F)F)n2)CC1,400.14787,[M+H]+,20.0,val,O=C(CN1C(=O)CCC1=O)N1CCC(COc2cccc(C(F)(F)F)n2)CC1 +474249,O=C(CN1C(=O)CCC1=O)N1CCC(COc2cccc(C(F)(F)F)n2)CC1,400.14787,[M+H]+,60.0,val,O=C(CN1C(=O)CCC1=O)N1CCC(COc2cccc(C(F)(F)F)n2)CC1 +474250,COCC1(C(=O)O)CCN(C(=O)c2cc(-c3ccc(F)cc3)n[nH]2)CC1,360.13651,[M-H]-,20.0,val,COCC1(C(=O)O)CCN(C(=O)c2cc(-c3ccc(F)cc3)n[nH]2)CC1 +474251,COCC1(C(=O)O)CCN(C(=O)c2cc(-c3ccc(F)cc3)n[nH]2)CC1,360.13651,[M-H]-,20.0,val,COCC1(C(=O)O)CCN(C(=O)c2cc(-c3ccc(F)cc3)n[nH]2)CC1 +474252,COCC1(C(=O)O)CCN(C(=O)c2cc(-c3ccc(F)cc3)n[nH]2)CC1,360.13651,[M-H]-,60.0,val,COCC1(C(=O)O)CCN(C(=O)c2cc(-c3ccc(F)cc3)n[nH]2)CC1 +474253,COCC1(C(=O)O)CCN(C(=O)c2cc(-c3ccc(F)cc3)n[nH]2)CC1,360.13651,[M-H]-,30.0,val,COCC1(C(=O)O)CCN(C(=O)c2cc(-c3ccc(F)cc3)n[nH]2)CC1 +474254,COCC1(C(=O)O)CCN(C(=O)c2cc(-c3ccc(F)cc3)n[nH]2)CC1,360.13651,[M-H]-,20.0,val,COCC1(C(=O)O)CCN(C(=O)c2cc(-c3ccc(F)cc3)n[nH]2)CC1 +474255,COCC1(C(=O)O)CCN(C(=O)c2cc(-c3ccc(F)cc3)n[nH]2)CC1,360.13651,[M-H]-,60.0,val,COCC1(C(=O)O)CCN(C(=O)c2cc(-c3ccc(F)cc3)n[nH]2)CC1 +474256,COCC1(C(=O)O)CCN(C(=O)c2cc(-c3ccc(F)cc3)n[nH]2)CC1,360.13651,[M-H]-,30.0,val,COCC1(C(=O)O)CCN(C(=O)c2cc(-c3ccc(F)cc3)n[nH]2)CC1 +474257,COCC1(C(=O)O)CCN(C(=O)c2cc(-c3ccc(F)cc3)n[nH]2)CC1,360.13651,[M-H]-,20.0,val,COCC1(C(=O)O)CCN(C(=O)c2cc(-c3ccc(F)cc3)n[nH]2)CC1 +474258,COCC1(C(=O)O)CCN(C(=O)c2cc(-c3ccc(F)cc3)n[nH]2)CC1,362.15106,[M+H]+,20.0,val,COCC1(C(=O)O)CCN(C(=O)c2cc(-c3ccc(F)cc3)n[nH]2)CC1 +474259,COCC1(C(=O)O)CCN(C(=O)c2cc(-c3ccc(F)cc3)n[nH]2)CC1,362.15106,[M+H]+,20.0,val,COCC1(C(=O)O)CCN(C(=O)c2cc(-c3ccc(F)cc3)n[nH]2)CC1 +474260,COCC1(C(=O)O)CCN(C(=O)c2cc(-c3ccc(F)cc3)n[nH]2)CC1,362.15106,[M+H]+,60.0,val,COCC1(C(=O)O)CCN(C(=O)c2cc(-c3ccc(F)cc3)n[nH]2)CC1 +474261,COCC1(C(=O)O)CCN(C(=O)c2cc(-c3ccc(F)cc3)n[nH]2)CC1,362.15106,[M+H]+,30.0,val,COCC1(C(=O)O)CCN(C(=O)c2cc(-c3ccc(F)cc3)n[nH]2)CC1 +474262,COCC1(C(=O)O)CCN(C(=O)c2cc(-c3ccc(F)cc3)n[nH]2)CC1,362.15106,[M+H]+,20.0,val,COCC1(C(=O)O)CCN(C(=O)c2cc(-c3ccc(F)cc3)n[nH]2)CC1 +474263,COCC1(C(=O)O)CCN(C(=O)c2cc(-c3ccc(F)cc3)n[nH]2)CC1,362.15106,[M+H]+,60.0,val,COCC1(C(=O)O)CCN(C(=O)c2cc(-c3ccc(F)cc3)n[nH]2)CC1 +474264,COCC1(C(=O)O)CCN(C(=O)c2cc(-c3ccc(F)cc3)n[nH]2)CC1,362.15106,[M+H]+,30.0,val,COCC1(C(=O)O)CCN(C(=O)c2cc(-c3ccc(F)cc3)n[nH]2)CC1 +474265,COCC1(C(=O)O)CCN(C(=O)c2cc(-c3ccc(F)cc3)n[nH]2)CC1,362.15106,[M+H]+,20.0,val,COCC1(C(=O)O)CCN(C(=O)c2cc(-c3ccc(F)cc3)n[nH]2)CC1 +474266,COCC1(C(=O)O)CCN(C(=O)c2cc(-c3ccc(F)cc3)n[nH]2)CC1,362.15106,[M+H]+,20.0,val,COCC1(C(=O)O)CCN(C(=O)c2cc(-c3ccc(F)cc3)n[nH]2)CC1 +474267,COCC1(C(=O)O)CCN(C(=O)c2cc(-c3ccc(F)cc3)n[nH]2)CC1,362.15106,[M+H]+,20.0,val,COCC1(C(=O)O)CCN(C(=O)c2cc(-c3ccc(F)cc3)n[nH]2)CC1 +474268,COCC1(C(=O)O)CCN(C(=O)c2cc(-c3ccc(F)cc3)n[nH]2)CC1,362.15106,[M+H]+,60.0,val,COCC1(C(=O)O)CCN(C(=O)c2cc(-c3ccc(F)cc3)n[nH]2)CC1 +474269,COCC1(C(=O)O)CCN(C(=O)c2cc(-c3ccc(F)cc3)n[nH]2)CC1,362.15106,[M+H]+,30.0,val,COCC1(C(=O)O)CCN(C(=O)c2cc(-c3ccc(F)cc3)n[nH]2)CC1 +474270,COCC1(C(=O)O)CCN(C(=O)c2cc(-c3ccc(F)cc3)n[nH]2)CC1,362.15106,[M+H]+,20.0,val,COCC1(C(=O)O)CCN(C(=O)c2cc(-c3ccc(F)cc3)n[nH]2)CC1 +474271,COCC1(C(=O)O)CCN(C(=O)c2cc(-c3ccc(F)cc3)n[nH]2)CC1,362.15106,[M+H]+,60.0,val,COCC1(C(=O)O)CCN(C(=O)c2cc(-c3ccc(F)cc3)n[nH]2)CC1 +474272,COCC1(C(=O)O)CCN(C(=O)c2cc(-c3ccc(F)cc3)n[nH]2)CC1,362.15106,[M+H]+,30.0,val,COCC1(C(=O)O)CCN(C(=O)c2cc(-c3ccc(F)cc3)n[nH]2)CC1 +474273,COCC1(C(=O)O)CCN(C(=O)c2cc(-c3ccc(F)cc3)n[nH]2)CC1,362.15106,[M+H]+,20.0,val,COCC1(C(=O)O)CCN(C(=O)c2cc(-c3ccc(F)cc3)n[nH]2)CC1 +474274,C[C@H]1COc2c3c(cc(F)c2N2CCN(C)CC2)c(=O)c(C(=O)O)cn31,362.15106,[M+H]+,20.0,val,C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 +474275,C[C@H]1COc2c3c(cc(F)c2N2CCN(C)CC2)c(=O)c(C(=O)O)cn31,362.15106,[M+H]+,20.0,val,C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 +474276,C[C@H]1COc2c3c(cc(F)c2N2CCN(C)CC2)c(=O)c(C(=O)O)cn31,362.15106,[M+H]+,60.0,val,C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 +474277,C[C@H]1COc2c3c(cc(F)c2N2CCN(C)CC2)c(=O)c(C(=O)O)cn31,362.15106,[M+H]+,30.0,val,C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 +474278,C[C@H]1COc2c3c(cc(F)c2N2CCN(C)CC2)c(=O)c(C(=O)O)cn31,362.15106,[M+H]+,20.0,val,C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 +474279,CC[C@@H]1[C@H](F)C(=O)N[C@@H]1COc1nccc2cc(C(N)=O)c(OC)cc12,362.15106,[M+H]+,20.0,val,CC[C@@H]1[C@H](F)C(=O)N[C@@H]1COc1nccc2cc(C(N)=O)c(OC)cc12 +474280,CC[C@@H]1[C@H](F)C(=O)N[C@@H]1COc1nccc2cc(C(N)=O)c(OC)cc12,362.15106,[M+H]+,20.0,val,CC[C@@H]1[C@H](F)C(=O)N[C@@H]1COc1nccc2cc(C(N)=O)c(OC)cc12 +474281,CC[C@@H]1[C@H](F)C(=O)N[C@@H]1COc1nccc2cc(C(N)=O)c(OC)cc12,362.15106,[M+H]+,60.0,val,CC[C@@H]1[C@H](F)C(=O)N[C@@H]1COc1nccc2cc(C(N)=O)c(OC)cc12 +474282,CC[C@@H]1[C@H](F)C(=O)N[C@@H]1COc1nccc2cc(C(N)=O)c(OC)cc12,362.15106,[M+H]+,30.0,val,CC[C@@H]1[C@H](F)C(=O)N[C@@H]1COc1nccc2cc(C(N)=O)c(OC)cc12 +474283,CC[C@@H]1[C@H](F)C(=O)N[C@@H]1COc1nccc2cc(C(N)=O)c(OC)cc12,362.15106,[M+H]+,20.0,val,CC[C@@H]1[C@H](F)C(=O)N[C@@H]1COc1nccc2cc(C(N)=O)c(OC)cc12 +474284,C[C@H]1COc2c3c(cc(F)c2N2CCN(C)CC2)c(=O)c(C(=O)O)cn31,362.15106,[M+H]+,20.0,val,C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 +474285,C[C@H]1COc2c3c(cc(F)c2N2CCN(C)CC2)c(=O)c(C(=O)O)cn31,362.15106,[M+H]+,20.0,val,C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 +474286,C[C@H]1COc2c3c(cc(F)c2N2CCN(C)CC2)c(=O)c(C(=O)O)cn31,362.15106,[M+H]+,60.0,val,C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 +474287,C[C@H]1COc2c3c(cc(F)c2N2CCN(C)CC2)c(=O)c(C(=O)O)cn31,362.15106,[M+H]+,30.0,val,C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 +474288,C[C@H]1COc2c3c(cc(F)c2N2CCN(C)CC2)c(=O)c(C(=O)O)cn31,362.15106,[M+H]+,20.0,val,C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 +474289,C[C@H]1COc2c3c(cc(F)c2N2CCN(C)CC2)c(=O)c(C(=O)O)cn31,362.15106,[M+H]+,60.0,val,C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 +474290,C[C@H]1COc2c3c(cc(F)c2N2CCN(C)CC2)c(=O)c(C(=O)O)cn31,362.15106,[M+H]+,30.0,val,C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 +474291,C[C@H]1COc2c3c(cc(F)c2N2CCN(C)CC2)c(=O)c(C(=O)O)cn31,362.15106,[M+H]+,20.0,val,C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 +474292,CC1COc2c3c(cc(F)c2N2CCN(C)CC2)c(=O)c(C(=O)O)cn31,362.15106,[M+H]+,20.0,val,CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 +474293,CC1COc2c3c(cc(F)c2N2CCN(C)CC2)c(=O)c(C(=O)O)cn31,362.15106,[M+H]+,20.0,val,CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 +474294,CC1COc2c3c(cc(F)c2N2CCN(C)CC2)c(=O)c(C(=O)O)cn31,362.15106,[M+H]+,60.0,val,CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 +474295,CC1COc2c3c(cc(F)c2N2CCN(C)CC2)c(=O)c(C(=O)O)cn31,362.15106,[M+H]+,30.0,val,CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 +474296,CC1COc2c3c(cc(F)c2N2CCN(C)CC2)c(=O)c(C(=O)O)cn31,362.15106,[M+H]+,20.0,val,CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 +474297,C[C@H]1COc2c3c(cc(F)c2N2CCN(C)CC2)c(=O)c(C(=O)O)cn31,362.15106,[M+H]+,20.0,val,C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 +474298,C[C@H]1COc2c3c(cc(F)c2N2CCN(C)CC2)c(=O)c(C(=O)O)cn31,362.15106,[M+H]+,20.0,val,C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 +474299,C[C@H]1COc2c3c(cc(F)c2N2CCN(C)CC2)c(=O)c(C(=O)O)cn31,362.15106,[M+H]+,60.0,val,C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 +474300,C[C@H]1COc2c3c(cc(F)c2N2CCN(C)CC2)c(=O)c(C(=O)O)cn31,362.15106,[M+H]+,30.0,val,C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 +474301,C[C@H]1COc2c3c(cc(F)c2N2CCN(C)CC2)c(=O)c(C(=O)O)cn31,362.15106,[M+H]+,20.0,val,C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 +474302,C[C@H]1COc2c3c(cc(F)c2N2CCN(C)CC2)c(=O)c(C(=O)O)cn31,362.15106,[M+H]+,60.0,val,C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 +474303,C[C@H]1COc2c3c(cc(F)c2N2CCN(C)CC2)c(=O)c(C(=O)O)cn31,362.15106,[M+H]+,30.0,val,C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 +474304,C[C@H]1COc2c3c(cc(F)c2N2CCN(C)CC2)c(=O)c(C(=O)O)cn31,362.15106,[M+H]+,20.0,val,C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 +474305,CC1COc2c3c(cc(F)c2N2CCN(C)CC2)c(=O)c(C(=O)O)cn31,362.15106,[M+H]+,20.0,val,CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 +474306,CC1COc2c3c(cc(F)c2N2CCN(C)CC2)c(=O)c(C(=O)O)cn31,362.15106,[M+H]+,20.0,val,CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 +474307,CC1COc2c3c(cc(F)c2N2CCN(C)CC2)c(=O)c(C(=O)O)cn31,362.15106,[M+H]+,60.0,val,CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 +474308,CC1COc2c3c(cc(F)c2N2CCN(C)CC2)c(=O)c(C(=O)O)cn31,362.15106,[M+H]+,30.0,val,CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 +474309,CC1COc2c3c(cc(F)c2N2CCN(C)CC2)c(=O)c(C(=O)O)cn31,362.15106,[M+H]+,20.0,val,CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 +474310,C[C@H]1COc2c3c(cc(F)c2N2CCN(C)CC2)c(=O)c(C(=O)O)cn31,362.15106,[M+H]+,20.0,val,C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 +474311,C[C@H]1COc2c3c(cc(F)c2N2CCN(C)CC2)c(=O)c(C(=O)O)cn31,362.15106,[M+H]+,20.0,val,C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 +474312,C[C@H]1COc2c3c(cc(F)c2N2CCN(C)CC2)c(=O)c(C(=O)O)cn31,362.15106,[M+H]+,60.0,val,C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 +474313,C[C@H]1COc2c3c(cc(F)c2N2CCN(C)CC2)c(=O)c(C(=O)O)cn31,362.15106,[M+H]+,30.0,val,C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 +474314,C[C@H]1COc2c3c(cc(F)c2N2CCN(C)CC2)c(=O)c(C(=O)O)cn31,362.15106,[M+H]+,20.0,val,C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 +474315,C[C@H]1COc2c3c(cc(F)c2N2CCN(C)CC2)c(=O)c(C(=O)O)cn31,362.15106,[M+H]+,60.0,val,C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 +474316,C[C@H]1COc2c3c(cc(F)c2N2CCN(C)CC2)c(=O)c(C(=O)O)cn31,362.15106,[M+H]+,30.0,val,C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 +474317,C[C@H]1COc2c3c(cc(F)c2N2CCN(C)CC2)c(=O)c(C(=O)O)cn31,362.15106,[M+H]+,20.0,val,C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 +474318,COC(=O)C1CCN(C(=O)c2nn(-c3ccc(F)cc3)cc2OC)CC1,362.15106,[M+H]+,20.0,val,COC(=O)C1CCN(C(=O)c2nn(-c3ccc(F)cc3)cc2OC)CC1 +474319,COC(=O)C1CCN(C(=O)c2nn(-c3ccc(F)cc3)cc2OC)CC1,362.15106,[M+H]+,20.0,val,COC(=O)C1CCN(C(=O)c2nn(-c3ccc(F)cc3)cc2OC)CC1 +474320,COC(=O)C1CCN(C(=O)c2nn(-c3ccc(F)cc3)cc2OC)CC1,362.15106,[M+H]+,60.0,val,COC(=O)C1CCN(C(=O)c2nn(-c3ccc(F)cc3)cc2OC)CC1 +474321,COC(=O)C1CCN(C(=O)c2nn(-c3ccc(F)cc3)cc2OC)CC1,362.15106,[M+H]+,30.0,val,COC(=O)C1CCN(C(=O)c2nn(-c3ccc(F)cc3)cc2OC)CC1 +474322,COC(=O)C1CCN(C(=O)c2nn(-c3ccc(F)cc3)cc2OC)CC1,362.15106,[M+H]+,20.0,val,COC(=O)C1CCN(C(=O)c2nn(-c3ccc(F)cc3)cc2OC)CC1 +474323,CC(=O)C1=C(O)C(=O)N(C2CCCCC2)C1c1ccc(F)cc1,316.13545,[M-H]-,20.0,val,CC(=O)C1=C(O)C(=O)N(C2CCCCC2)C1c1ccc(F)cc1 +474324,CC(=O)C1=C(O)C(=O)N(C2CCCCC2)C1c1ccc(F)cc1,316.13545,[M-H]-,20.0,val,CC(=O)C1=C(O)C(=O)N(C2CCCCC2)C1c1ccc(F)cc1 +474325,CC(=O)C1=C(O)C(=O)N(C2CCCCC2)C1c1ccc(F)cc1,316.13545,[M-H]-,45.0,val,CC(=O)C1=C(O)C(=O)N(C2CCCCC2)C1c1ccc(F)cc1 +474326,CC(=O)C1=C(O)C(=O)N(C2CCCCC2)C1c1ccc(F)cc1,316.13545,[M-H]-,60.0,val,CC(=O)C1=C(O)C(=O)N(C2CCCCC2)C1c1ccc(F)cc1 +474327,CC(=O)C1=C(O)C(=O)N(C2CCCCC2)C1c1ccc(F)cc1,316.13545,[M-H]-,20.0,val,CC(=O)C1=C(O)C(=O)N(C2CCCCC2)C1c1ccc(F)cc1 +474328,CC(=O)C1=C(O)C(=O)N(C2CCCCC2)C1c1ccc(F)cc1,316.13545,[M-H]-,45.0,val,CC(=O)C1=C(O)C(=O)N(C2CCCCC2)C1c1ccc(F)cc1 +474329,CC(=O)C1=C(O)C(=O)N(C2CCCCC2)C1c1ccc(F)cc1,316.13545,[M-H]-,20.0,val,CC(=O)C1=C(O)C(=O)N(C2CCCCC2)C1c1ccc(F)cc1 +474330,CC(=O)C1=C(O)C(=O)N(C2CCCCC2)C1c1ccc(F)cc1,316.13545,[M-H]-,60.0,val,CC(=O)C1=C(O)C(=O)N(C2CCCCC2)C1c1ccc(F)cc1 +474331,O=C(CCc1ccccc1F)NCC1(O)CCCc2occc21,362.14092,[M+FA]-,20.0,val,O=C(CCc1ccccc1F)NCC1(O)CCCc2occc21 +474332,O=C(CCc1ccccc1F)NCC1(O)CCCc2occc21,362.14092,[M+FA]-,20.0,val,O=C(CCc1ccccc1F)NCC1(O)CCCc2occc21 +474333,O=C(CCc1ccccc1F)NCC1(O)CCCc2occc21,362.14092,[M+FA]-,60.0,val,O=C(CCc1ccccc1F)NCC1(O)CCCc2occc21 +474334,O=C(CCc1ccccc1F)NCC1(O)CCCc2occc21,362.14092,[M+FA]-,15.0,val,O=C(CCc1ccccc1F)NCC1(O)CCCc2occc21 +474335,O=C(CCc1ccccc1F)NCC1(O)CCCc2occc21,362.14092,[M+FA]-,20.0,val,O=C(CCc1ccccc1F)NCC1(O)CCCc2occc21 +474336,CC(=O)C1=C(O)C(=O)N(C2CCCCC2)C1c1ccc(F)cc1,318.15,[M+H]+,20.0,val,CC(=O)C1=C(O)C(=O)N(C2CCCCC2)C1c1ccc(F)cc1 +474337,CC(=O)C1=C(O)C(=O)N(C2CCCCC2)C1c1ccc(F)cc1,318.15,[M+H]+,20.0,val,CC(=O)C1=C(O)C(=O)N(C2CCCCC2)C1c1ccc(F)cc1 +474338,CC(=O)C1=C(O)C(=O)N(C2CCCCC2)C1c1ccc(F)cc1,318.15,[M+H]+,60.0,val,CC(=O)C1=C(O)C(=O)N(C2CCCCC2)C1c1ccc(F)cc1 +474339,CC(=O)C1=C(O)C(=O)N(C2CCCCC2)C1c1ccc(F)cc1,318.15,[M+H]+,30.0,val,CC(=O)C1=C(O)C(=O)N(C2CCCCC2)C1c1ccc(F)cc1 +474340,CC(=O)C1=C(O)C(=O)N(C2CCCCC2)C1c1ccc(F)cc1,318.15,[M+H]+,20.0,val,CC(=O)C1=C(O)C(=O)N(C2CCCCC2)C1c1ccc(F)cc1 +474341,CC(=O)C1=C(O)C(=O)N(C2CCCCC2)C1c1ccc(F)cc1,318.15,[M+H]+,30.0,val,CC(=O)C1=C(O)C(=O)N(C2CCCCC2)C1c1ccc(F)cc1 +474342,CC(=O)C1=C(O)C(=O)N(C2CCCCC2)C1c1ccc(F)cc1,318.15,[M+H]+,20.0,val,CC(=O)C1=C(O)C(=O)N(C2CCCCC2)C1c1ccc(F)cc1 +474343,CC(=O)C1=C(O)C(=O)N(C2CCCCC2)C1c1ccc(F)cc1,318.15,[M+H]+,60.0,val,CC(=O)C1=C(O)C(=O)N(C2CCCCC2)C1c1ccc(F)cc1 +474344,Cc1cc(C)cc(OCC(=O)NCCOc2ccc(F)cc2)c1,318.15,[M+H]+,20.0,val,Cc1cc(C)cc(OCC(=O)NCCOc2ccc(F)cc2)c1 +474345,Cc1cc(C)cc(OCC(=O)NCCOc2ccc(F)cc2)c1,318.15,[M+H]+,20.0,val,Cc1cc(C)cc(OCC(=O)NCCOc2ccc(F)cc2)c1 +474346,Cc1cc(C)cc(OCC(=O)NCCOc2ccc(F)cc2)c1,318.15,[M+H]+,75.0,val,Cc1cc(C)cc(OCC(=O)NCCOc2ccc(F)cc2)c1 +474347,Cc1cc(C)cc(OCC(=O)NCCOc2ccc(F)cc2)c1,318.15,[M+H]+,30.0,val,Cc1cc(C)cc(OCC(=O)NCCOc2ccc(F)cc2)c1 +474348,Cc1cc(C)cc(OCC(=O)NCCOc2ccc(F)cc2)c1,318.15,[M+H]+,60.0,val,Cc1cc(C)cc(OCC(=O)NCCOc2ccc(F)cc2)c1 +474349,Cc1cc(C)cc(OCC(=O)NCCOc2ccc(F)cc2)c1,318.15,[M+H]+,20.0,val,Cc1cc(C)cc(OCC(=O)NCCOc2ccc(F)cc2)c1 +474350,Cc1cc(C)cc(OCC(=O)NCCOc2ccc(F)cc2)c1,318.15,[M+H]+,20.0,val,Cc1cc(C)cc(OCC(=O)NCCOc2ccc(F)cc2)c1 +474351,Cc1cc(C)cc(OCC(=O)NCCOc2ccc(F)cc2)c1,318.15,[M+H]+,60.0,val,Cc1cc(C)cc(OCC(=O)NCCOc2ccc(F)cc2)c1 +474352,CCOC(=O)C1CCN(S(=O)(=O)c2cc3c(cc2)OCc2c-3onc2)CC1,393.11148,[M+H]+,20.0,val,CCOC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)-c2oncc2CO3)CC1 +474353,CCOC(=O)C1CCN(S(=O)(=O)c2cc3c(cc2)OCc2c-3onc2)CC1,393.11148,[M+H]+,20.0,val,CCOC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)-c2oncc2CO3)CC1 +474354,CCOC(=O)C1CCN(S(=O)(=O)c2cc3c(cc2)OCc2c-3onc2)CC1,393.11148,[M+H]+,60.0,val,CCOC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)-c2oncc2CO3)CC1 +474355,CCOC(=O)C1CCN(S(=O)(=O)c2cc3c(cc2)OCc2c-3onc2)CC1,393.11148,[M+H]+,30.0,val,CCOC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)-c2oncc2CO3)CC1 +474356,CCOC(=O)C1CCN(S(=O)(=O)c2cc3c(cc2)OCc2c-3onc2)CC1,393.11148,[M+H]+,20.0,val,CCOC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)-c2oncc2CO3)CC1 +474357,CCOC(=O)Cc1csc(NC(=O)CSc2nc3c(c(C)c(C)s3)c(=O)n2C)n1,451.05739,[M-H]-,20.0,val,CCOC(=O)Cc1csc(NC(=O)CSc2nc3sc(C)c(C)c3c(=O)n2C)n1 +474358,CCOC(=O)Cc1csc(NC(=O)CSc2nc3c(c(C)c(C)s3)c(=O)n2C)n1,451.05739,[M-H]-,20.0,val,CCOC(=O)Cc1csc(NC(=O)CSc2nc3sc(C)c(C)c3c(=O)n2C)n1 +474359,CCOC(=O)Cc1csc(NC(=O)CSc2nc3c(c(C)c(C)s3)c(=O)n2C)n1,451.05739,[M-H]-,60.0,val,CCOC(=O)Cc1csc(NC(=O)CSc2nc3sc(C)c(C)c3c(=O)n2C)n1 +474360,CCOC(=O)Cc1csc(NC(=O)CSc2nc3c(c(C)c(C)s3)c(=O)n2C)n1,451.05739,[M-H]-,30.0,val,CCOC(=O)Cc1csc(NC(=O)CSc2nc3sc(C)c(C)c3c(=O)n2C)n1 +474361,CCOC(=O)Cc1csc(NC(=O)CSc2nc3c(c(C)c(C)s3)c(=O)n2C)n1,451.05739,[M-H]-,20.0,val,CCOC(=O)Cc1csc(NC(=O)CSc2nc3sc(C)c(C)c3c(=O)n2C)n1 +474362,CCOC(=O)Cc1csc(NC(=O)CSc2nc3c(c(C)c(C)s3)c(=O)n2C)n1,451.05739,[M-H]-,60.0,val,CCOC(=O)Cc1csc(NC(=O)CSc2nc3sc(C)c(C)c3c(=O)n2C)n1 +474363,CCOC(=O)Cc1csc(NC(=O)CSc2nc3c(c(C)c(C)s3)c(=O)n2C)n1,451.05739,[M-H]-,30.0,val,CCOC(=O)Cc1csc(NC(=O)CSc2nc3sc(C)c(C)c3c(=O)n2C)n1 +474364,CCOC(=O)Cc1csc(NC(=O)CSc2nc3c(c(C)c(C)s3)c(=O)n2C)n1,451.05739,[M-H]-,20.0,val,CCOC(=O)Cc1csc(NC(=O)CSc2nc3sc(C)c(C)c3c(=O)n2C)n1 +474365,Cc1ccccc1C(=O)NC1CCN(c2c3[nH]cnc3ncn2)CC1,335.16258,[M-H]-,20.0,val,Cc1ccccc1C(=O)NC1CCN(c2ncnc3nc[nH]c23)CC1 +474366,Cc1ccccc1C(=O)NC1CCN(c2c3[nH]cnc3ncn2)CC1,335.16258,[M-H]-,20.0,val,Cc1ccccc1C(=O)NC1CCN(c2ncnc3nc[nH]c23)CC1 +474367,Cc1ccccc1C(=O)NC1CCN(c2c3[nH]cnc3ncn2)CC1,335.16258,[M-H]-,60.0,val,Cc1ccccc1C(=O)NC1CCN(c2ncnc3nc[nH]c23)CC1 +474368,Cc1ccccc1C(=O)NC1CCN(c2c3[nH]cnc3ncn2)CC1,335.16258,[M-H]-,20.0,val,Cc1ccccc1C(=O)NC1CCN(c2ncnc3nc[nH]c23)CC1 +474369,Cc1ccccc1C(=O)NC1CCN(c2c3[nH]cnc3ncn2)CC1,335.16258,[M-H]-,60.0,val,Cc1ccccc1C(=O)NC1CCN(c2ncnc3nc[nH]c23)CC1 +474370,Cc1cnc2cc(C(=O)NC3CCCN(c4ncccn4)C3)ccn12,337.17713,[M+H]+,20.0,val,Cc1cnc2cc(C(=O)NC3CCCN(c4ncccn4)C3)ccn12 +474371,Cc1cnc2cc(C(=O)NC3CCCN(c4ncccn4)C3)ccn12,337.17713,[M+H]+,20.0,val,Cc1cnc2cc(C(=O)NC3CCCN(c4ncccn4)C3)ccn12 +474372,Cc1cnc2cc(C(=O)NC3CCCN(c4ncccn4)C3)ccn12,337.17713,[M+H]+,60.0,val,Cc1cnc2cc(C(=O)NC3CCCN(c4ncccn4)C3)ccn12 +474373,Cc1cnc2cc(C(=O)NC3CCCN(c4ncccn4)C3)ccn12,337.17713,[M+H]+,20.0,val,Cc1cnc2cc(C(=O)NC3CCCN(c4ncccn4)C3)ccn12 +474374,Cc1cnc2cc(C(=O)NC3CCCN(c4ncccn4)C3)ccn12,337.17713,[M+H]+,45.0,val,Cc1cnc2cc(C(=O)NC3CCCN(c4ncccn4)C3)ccn12 +474375,Cc1cnc2cc(C(=O)NC3CCCN(c4ncccn4)C3)ccn12,337.17713,[M+H]+,60.0,val,Cc1cnc2cc(C(=O)NC3CCCN(c4ncccn4)C3)ccn12 +474376,Cc1cnc2cc(C(=O)NC3CCCN(c4ncccn4)C3)ccn12,337.17713,[M+H]+,20.0,val,Cc1cnc2cc(C(=O)NC3CCCN(c4ncccn4)C3)ccn12 +474377,Cc1cnc2cc(C(=O)NC3CCCN(c4ncccn4)C3)ccn12,337.17713,[M+H]+,45.0,val,Cc1cnc2cc(C(=O)NC3CCCN(c4ncccn4)C3)ccn12 +474378,CCn1cnc2c(Nc3ccc(N(C(C)=O)C4CC4)cc3)ncnc21,337.17713,[M+H]+,20.0,val,CCn1cnc2c(Nc3ccc(N(C(C)=O)C4CC4)cc3)ncnc21 +474379,CCn1cnc2c(Nc3ccc(N(C(C)=O)C4CC4)cc3)ncnc21,337.17713,[M+H]+,20.0,val,CCn1cnc2c(Nc3ccc(N(C(C)=O)C4CC4)cc3)ncnc21 +474380,CCn1cnc2c(Nc3ccc(N(C(C)=O)C4CC4)cc3)ncnc21,337.17713,[M+H]+,60.0,val,CCn1cnc2c(Nc3ccc(N(C(C)=O)C4CC4)cc3)ncnc21 +474381,CCn1cnc2c(Nc3ccc(N(C(C)=O)C4CC4)cc3)ncnc21,337.17713,[M+H]+,20.0,val,CCn1cnc2c(Nc3ccc(N(C(C)=O)C4CC4)cc3)ncnc21 +474382,CCn1cnc2c(Nc3ccc(N(C(C)=O)C4CC4)cc3)ncnc21,337.17713,[M+H]+,45.0,val,CCn1cnc2c(Nc3ccc(N(C(C)=O)C4CC4)cc3)ncnc21 +474383,CCn1cnc2c(Nc3ccc(N(C(C)=O)C4CC4)cc3)ncnc21,337.17713,[M+H]+,60.0,val,CCn1cnc2c(Nc3ccc(N(C(C)=O)C4CC4)cc3)ncnc21 +474384,CCn1cnc2c(Nc3ccc(N(C(C)=O)C4CC4)cc3)ncnc21,337.17713,[M+H]+,20.0,val,CCn1cnc2c(Nc3ccc(N(C(C)=O)C4CC4)cc3)ncnc21 +474385,CCn1cnc2c(Nc3ccc(N(C(C)=O)C4CC4)cc3)ncnc21,337.17713,[M+H]+,45.0,val,CCn1cnc2c(Nc3ccc(N(C(C)=O)C4CC4)cc3)ncnc21 +474386,Cc1ccccc1C(=O)NC1CCN(c2c3[nH]cnc3ncn2)CC1,337.17713,[M+H]+,20.0,val,Cc1ccccc1C(=O)NC1CCN(c2ncnc3nc[nH]c23)CC1 +474387,Cc1ccccc1C(=O)NC1CCN(c2c3[nH]cnc3ncn2)CC1,337.17713,[M+H]+,20.0,val,Cc1ccccc1C(=O)NC1CCN(c2ncnc3nc[nH]c23)CC1 +474388,Cc1ccccc1C(=O)NC1CCN(c2c3[nH]cnc3ncn2)CC1,337.17713,[M+H]+,60.0,val,Cc1ccccc1C(=O)NC1CCN(c2ncnc3nc[nH]c23)CC1 +474389,Cc1ccccc1C(=O)NC1CCN(c2c3[nH]cnc3ncn2)CC1,337.17713,[M+H]+,30.0,val,Cc1ccccc1C(=O)NC1CCN(c2ncnc3nc[nH]c23)CC1 +474390,Cc1ccccc1C(=O)NC1CCN(c2c3[nH]cnc3ncn2)CC1,337.17713,[M+H]+,20.0,val,Cc1ccccc1C(=O)NC1CCN(c2ncnc3nc[nH]c23)CC1 +474391,Cc1ccccc1C(=O)NC1CCN(c2c3[nH]cnc3ncn2)CC1,337.17713,[M+H]+,60.0,val,Cc1ccccc1C(=O)NC1CCN(c2ncnc3nc[nH]c23)CC1 +474392,Cc1ccccc1C(=O)NC1CCN(c2c3[nH]cnc3ncn2)CC1,337.17713,[M+H]+,30.0,val,Cc1ccccc1C(=O)NC1CCN(c2ncnc3nc[nH]c23)CC1 +474393,Cc1ccccc1C(=O)NC1CCN(c2c3[nH]cnc3ncn2)CC1,337.17713,[M+H]+,20.0,val,Cc1ccccc1C(=O)NC1CCN(c2ncnc3nc[nH]c23)CC1 +474394,COc1ccccc1-c1nnc(N2CCC(n3ccnn3)CC2)cc1,337.17713,[M+H]+,20.0,val,COc1ccccc1-c1ccc(N2CCC(n3ccnn3)CC2)nn1 +474395,COc1ccccc1-c1nnc(N2CCC(n3ccnn3)CC2)cc1,337.17713,[M+H]+,20.0,val,COc1ccccc1-c1ccc(N2CCC(n3ccnn3)CC2)nn1 +474396,COc1ccccc1-c1nnc(N2CCC(n3ccnn3)CC2)cc1,337.17713,[M+H]+,60.0,val,COc1ccccc1-c1ccc(N2CCC(n3ccnn3)CC2)nn1 +474397,COc1ccccc1-c1nnc(N2CCC(n3ccnn3)CC2)cc1,337.17713,[M+H]+,30.0,val,COc1ccccc1-c1ccc(N2CCC(n3ccnn3)CC2)nn1 +474398,COc1ccccc1-c1nnc(N2CCC(n3ccnn3)CC2)cc1,337.17713,[M+H]+,20.0,val,COc1ccccc1-c1ccc(N2CCC(n3ccnn3)CC2)nn1 +474399,COc1ccccc1-c1nnc(N2CCC(n3ccnn3)CC2)cc1,337.17713,[M+H]+,60.0,val,COc1ccccc1-c1ccc(N2CCC(n3ccnn3)CC2)nn1 +474400,COc1ccccc1-c1nnc(N2CCC(n3ccnn3)CC2)cc1,337.17713,[M+H]+,30.0,val,COc1ccccc1-c1ccc(N2CCC(n3ccnn3)CC2)nn1 +474401,COc1ccccc1-c1nnc(N2CCC(n3ccnn3)CC2)cc1,337.17713,[M+H]+,20.0,val,COc1ccccc1-c1ccc(N2CCC(n3ccnn3)CC2)nn1 +474402,Cc1nn(-c2ncc(-c3noc(C4CC45CCNC5)n3)cc2)c(C)c1,337.17713,[M+H]+,20.0,val,Cc1cc(C)n(-c2ccc(-c3noc(C4CC45CCNC5)n3)cn2)n1 +474403,Cc1nn(-c2ncc(-c3noc(C4CC45CCNC5)n3)cc2)c(C)c1,337.17713,[M+H]+,20.0,val,Cc1cc(C)n(-c2ccc(-c3noc(C4CC45CCNC5)n3)cn2)n1 +474404,Cc1nn(-c2ncc(-c3noc(C4CC45CCNC5)n3)cc2)c(C)c1,337.17713,[M+H]+,60.0,val,Cc1cc(C)n(-c2ccc(-c3noc(C4CC45CCNC5)n3)cn2)n1 +474405,Cc1nn(-c2ncc(-c3noc(C4CC45CCNC5)n3)cc2)c(C)c1,337.17713,[M+H]+,30.0,val,Cc1cc(C)n(-c2ccc(-c3noc(C4CC45CCNC5)n3)cn2)n1 +474406,Cc1nn(-c2ncc(-c3noc(C4CC45CCNC5)n3)cc2)c(C)c1,337.17713,[M+H]+,20.0,val,Cc1cc(C)n(-c2ccc(-c3noc(C4CC45CCNC5)n3)cn2)n1 +474407,Cc1nn(-c2ncc(-c3noc(C4CC45CCNC5)n3)cc2)c(C)c1,337.17713,[M+H]+,60.0,val,Cc1cc(C)n(-c2ccc(-c3noc(C4CC45CCNC5)n3)cn2)n1 +474408,Cc1nn(-c2ncc(-c3noc(C4CC45CCNC5)n3)cc2)c(C)c1,337.17713,[M+H]+,30.0,val,Cc1cc(C)n(-c2ccc(-c3noc(C4CC45CCNC5)n3)cn2)n1 +474409,Cc1nn(-c2ncc(-c3noc(C4CC45CCNC5)n3)cc2)c(C)c1,337.17713,[M+H]+,20.0,val,Cc1cc(C)n(-c2ccc(-c3noc(C4CC45CCNC5)n3)cn2)n1 +474410,CCN1CCc2c(cccc2NC(=O)c2nn3c(C)nnc3cc2)C1,335.16258,[M-H]-,20.0,val,CCN1CCc2c(cccc2NC(=O)c2ccc3nnc(C)n3n2)C1 +474411,CCN1CCc2c(cccc2NC(=O)c2nn3c(C)nnc3cc2)C1,335.16258,[M-H]-,20.0,val,CCN1CCc2c(cccc2NC(=O)c2ccc3nnc(C)n3n2)C1 +474412,CCN1CCc2c(cccc2NC(=O)c2nn3c(C)nnc3cc2)C1,335.16258,[M-H]-,60.0,val,CCN1CCc2c(cccc2NC(=O)c2ccc3nnc(C)n3n2)C1 +474413,CCN1CCc2c(cccc2NC(=O)c2nn3c(C)nnc3cc2)C1,335.16258,[M-H]-,30.0,val,CCN1CCc2c(cccc2NC(=O)c2ccc3nnc(C)n3n2)C1 +474414,CCN1CCc2c(cccc2NC(=O)c2nn3c(C)nnc3cc2)C1,335.16258,[M-H]-,20.0,val,CCN1CCc2c(cccc2NC(=O)c2ccc3nnc(C)n3n2)C1 +474415,Cc1cc(=O)n(C2CCCC2)c2nc(NCc3nccnc3)ncc12,337.17713,[M+H]+,20.0,val,Cc1cc(=O)n(C2CCCC2)c2nc(NCc3cnccn3)ncc12 +474416,Cc1cc(=O)n(C2CCCC2)c2nc(NCc3nccnc3)ncc12,337.17713,[M+H]+,20.0,val,Cc1cc(=O)n(C2CCCC2)c2nc(NCc3cnccn3)ncc12 +474417,Cc1cc(=O)n(C2CCCC2)c2nc(NCc3nccnc3)ncc12,337.17713,[M+H]+,60.0,val,Cc1cc(=O)n(C2CCCC2)c2nc(NCc3cnccn3)ncc12 +474418,Cc1cc(=O)n(C2CCCC2)c2nc(NCc3nccnc3)ncc12,337.17713,[M+H]+,20.0,val,Cc1cc(=O)n(C2CCCC2)c2nc(NCc3cnccn3)ncc12 +474419,Cc1cc(=O)n(C2CCCC2)c2nc(NCc3nccnc3)ncc12,337.17713,[M+H]+,45.0,val,Cc1cc(=O)n(C2CCCC2)c2nc(NCc3cnccn3)ncc12 +474420,CCN1CCc2c(cccc2NC(=O)c2nn3c(C)nnc3cc2)C1,337.17713,[M+H]+,20.0,val,CCN1CCc2c(cccc2NC(=O)c2ccc3nnc(C)n3n2)C1 +474421,CCN1CCc2c(cccc2NC(=O)c2nn3c(C)nnc3cc2)C1,337.17713,[M+H]+,20.0,val,CCN1CCc2c(cccc2NC(=O)c2ccc3nnc(C)n3n2)C1 +474422,CCN1CCc2c(cccc2NC(=O)c2nn3c(C)nnc3cc2)C1,337.17713,[M+H]+,60.0,val,CCN1CCc2c(cccc2NC(=O)c2ccc3nnc(C)n3n2)C1 +474423,CCN1CCc2c(cccc2NC(=O)c2nn3c(C)nnc3cc2)C1,337.17713,[M+H]+,20.0,val,CCN1CCc2c(cccc2NC(=O)c2ccc3nnc(C)n3n2)C1 +474424,CCN1CCc2c(cccc2NC(=O)c2nn3c(C)nnc3cc2)C1,337.17713,[M+H]+,45.0,val,CCN1CCc2c(cccc2NC(=O)c2ccc3nnc(C)n3n2)C1 +474425,CCN1CCc2c(cccc2NC(=O)c2nn3c(C)nnc3cc2)C1,337.17713,[M+H]+,60.0,val,CCN1CCc2c(cccc2NC(=O)c2ccc3nnc(C)n3n2)C1 +474426,CCN1CCc2c(cccc2NC(=O)c2nn3c(C)nnc3cc2)C1,337.17713,[M+H]+,20.0,val,CCN1CCc2c(cccc2NC(=O)c2ccc3nnc(C)n3n2)C1 +474427,CCN1CCc2c(cccc2NC(=O)c2nn3c(C)nnc3cc2)C1,337.17713,[M+H]+,45.0,val,CCN1CCc2c(cccc2NC(=O)c2ccc3nnc(C)n3n2)C1 +474428,Cc1nc(NCCNC(=O)Cc2ccccc2)cc(-n2cccn2)n1,335.16258,[M-H]-,20.0,val,Cc1nc(NCCNC(=O)Cc2ccccc2)cc(-n2cccn2)n1 +474429,Cc1nc(NCCNC(=O)Cc2ccccc2)cc(-n2cccn2)n1,335.16258,[M-H]-,20.0,val,Cc1nc(NCCNC(=O)Cc2ccccc2)cc(-n2cccn2)n1 +474430,Cc1nc(NCCNC(=O)Cc2ccccc2)cc(-n2cccn2)n1,335.16258,[M-H]-,60.0,val,Cc1nc(NCCNC(=O)Cc2ccccc2)cc(-n2cccn2)n1 +474431,Cc1nc(NCCNC(=O)Cc2ccccc2)cc(-n2cccn2)n1,335.16258,[M-H]-,30.0,val,Cc1nc(NCCNC(=O)Cc2ccccc2)cc(-n2cccn2)n1 +474432,Cc1nc(NCCNC(=O)Cc2ccccc2)cc(-n2cccn2)n1,335.16258,[M-H]-,20.0,val,Cc1nc(NCCNC(=O)Cc2ccccc2)cc(-n2cccn2)n1 +474433,Cc1nc(NCCNC(=O)Cc2ccccc2)cc(-n2cccn2)n1,335.16258,[M-H]-,30.0,val,Cc1nc(NCCNC(=O)Cc2ccccc2)cc(-n2cccn2)n1 +474434,Cc1nc(NCCNC(=O)Cc2ccccc2)cc(-n2cccn2)n1,335.16258,[M-H]-,20.0,val,Cc1nc(NCCNC(=O)Cc2ccccc2)cc(-n2cccn2)n1 +474435,Cc1nc(NCCNC(=O)Cc2ccccc2)cc(-n2cccn2)n1,335.16258,[M-H]-,60.0,val,Cc1nc(NCCNC(=O)Cc2ccccc2)cc(-n2cccn2)n1 +474436,Cc1nc(NCCNC(=O)Cc2ccccc2)cc(-n2cccn2)n1,371.13926,[M+Cl]-,20.0,val,Cc1nc(NCCNC(=O)Cc2ccccc2)cc(-n2cccn2)n1 +474437,Cc1nc(NCCNC(=O)Cc2ccccc2)cc(-n2cccn2)n1,371.13926,[M+Cl]-,15.0,val,Cc1nc(NCCNC(=O)Cc2ccccc2)cc(-n2cccn2)n1 +474438,Cc1nc(NCCNC(=O)Cc2ccccc2)cc(-n2cccn2)n1,381.16806,[M+FA]-,20.0,val,Cc1nc(NCCNC(=O)Cc2ccccc2)cc(-n2cccn2)n1 +474439,Cc1nc(NCCNC(=O)Cc2ccccc2)cc(-n2cccn2)n1,381.16806,[M+FA]-,20.0,val,Cc1nc(NCCNC(=O)Cc2ccccc2)cc(-n2cccn2)n1 +474440,Cc1nc(NCCNC(=O)Cc2ccccc2)cc(-n2cccn2)n1,381.16806,[M+FA]-,60.0,val,Cc1nc(NCCNC(=O)Cc2ccccc2)cc(-n2cccn2)n1 +474441,Cc1nc(NCCNC(=O)Cc2ccccc2)cc(-n2cccn2)n1,381.16806,[M+FA]-,15.0,val,Cc1nc(NCCNC(=O)Cc2ccccc2)cc(-n2cccn2)n1 +474442,Cc1nc(NCCNC(=O)Cc2ccccc2)cc(-n2cccn2)n1,381.16806,[M+FA]-,20.0,val,Cc1nc(NCCNC(=O)Cc2ccccc2)cc(-n2cccn2)n1 +474443,Cc1nc(NCCNC(=O)Cc2ccccc2)cc(-n2cccn2)n1,381.16806,[M+FA]-,15.0,val,Cc1nc(NCCNC(=O)Cc2ccccc2)cc(-n2cccn2)n1 +474444,Cc1nc(NCCNC(=O)Cc2ccccc2)cc(-n2cccn2)n1,381.16806,[M+FA]-,20.0,val,Cc1nc(NCCNC(=O)Cc2ccccc2)cc(-n2cccn2)n1 +474445,Cc1nc(NCCNC(=O)Cc2ccccc2)cc(-n2cccn2)n1,381.16806,[M+FA]-,60.0,val,Cc1nc(NCCNC(=O)Cc2ccccc2)cc(-n2cccn2)n1 +474446,CCc1ccc(C(=O)NCCNc2cc(-n3cccn3)ncn2)cc1,335.16258,[M-H]-,20.0,val,CCc1ccc(C(=O)NCCNc2cc(-n3cccn3)ncn2)cc1 +474447,CCc1ccc(C(=O)NCCNc2cc(-n3cccn3)ncn2)cc1,335.16258,[M-H]-,20.0,val,CCc1ccc(C(=O)NCCNc2cc(-n3cccn3)ncn2)cc1 +474448,CCc1ccc(C(=O)NCCNc2cc(-n3cccn3)ncn2)cc1,335.16258,[M-H]-,45.0,val,CCc1ccc(C(=O)NCCNc2cc(-n3cccn3)ncn2)cc1 +474449,CCc1ccc(C(=O)NCCNc2cc(-n3cccn3)ncn2)cc1,335.16258,[M-H]-,60.0,val,CCc1ccc(C(=O)NCCNc2cc(-n3cccn3)ncn2)cc1 +474450,CCc1ccc(C(=O)NCCNc2cc(-n3cccn3)ncn2)cc1,335.16258,[M-H]-,20.0,val,CCc1ccc(C(=O)NCCNc2cc(-n3cccn3)ncn2)cc1 +474451,CCc1ccc(C(=O)NCCNc2cc(-n3cccn3)ncn2)cc1,335.16258,[M-H]-,45.0,val,CCc1ccc(C(=O)NCCNc2cc(-n3cccn3)ncn2)cc1 +474452,CCc1ccc(C(=O)NCCNc2cc(-n3cccn3)ncn2)cc1,335.16258,[M-H]-,60.0,val,CCc1ccc(C(=O)NCCNc2cc(-n3cccn3)ncn2)cc1 +474453,CCc1ccc(C(=O)NCCNc2cc(-n3cccn3)ncn2)cc1,335.16258,[M-H]-,20.0,val,CCc1ccc(C(=O)NCCNc2cc(-n3cccn3)ncn2)cc1 +474454,CCc1ccc(C(=O)NCCNc2cc(-n3cccn3)ncn2)cc1,381.16806,[M+FA]-,20.0,val,CCc1ccc(C(=O)NCCNc2cc(-n3cccn3)ncn2)cc1 +474455,CCc1ccc(C(=O)NCCNc2cc(-n3cccn3)ncn2)cc1,381.16806,[M+FA]-,20.0,val,CCc1ccc(C(=O)NCCNc2cc(-n3cccn3)ncn2)cc1 +474456,CCc1ccc(C(=O)NCCNc2cc(-n3cccn3)ncn2)cc1,381.16806,[M+FA]-,60.0,val,CCc1ccc(C(=O)NCCNc2cc(-n3cccn3)ncn2)cc1 +474457,CCc1ccc(C(=O)NCCNc2cc(-n3cccn3)ncn2)cc1,381.16806,[M+FA]-,15.0,val,CCc1ccc(C(=O)NCCNc2cc(-n3cccn3)ncn2)cc1 +474458,CCc1ccc(C(=O)NCCNc2cc(-n3cccn3)ncn2)cc1,381.16806,[M+FA]-,20.0,val,CCc1ccc(C(=O)NCCNc2cc(-n3cccn3)ncn2)cc1 +474459,Cc1ccccc1-n1ncc2c(N3CCC(C(N)=O)CC3)ncnc21,381.16806,[M+FA]-,60.0,val,Cc1ccccc1-n1ncc2c(N3CCC(C(N)=O)CC3)ncnc21 +474460,Cc1ccccc1-n1ncc2c(N3CCC(C(N)=O)CC3)ncnc21,381.16806,[M+FA]-,15.0,val,Cc1ccccc1-n1ncc2c(N3CCC(C(N)=O)CC3)ncnc21 +474461,Cc1ccccc1-n1ncc2c(N3CCC(C(N)=O)CC3)ncnc21,381.16806,[M+FA]-,20.0,val,Cc1ccccc1-n1ncc2c(N3CCC(C(N)=O)CC3)ncnc21 +474462,Cc1ccc(N2CC(N(C)C(=O)c3nn(C)c4ccccc34)C2)nn1,337.17713,[M+H]+,20.0,val,Cc1ccc(N2CC(N(C)C(=O)c3nn(C)c4ccccc34)C2)nn1 +474463,Cc1ccc(N2CC(N(C)C(=O)c3nn(C)c4ccccc34)C2)nn1,337.17713,[M+H]+,20.0,val,Cc1ccc(N2CC(N(C)C(=O)c3nn(C)c4ccccc34)C2)nn1 +474464,Cc1ccc(N2CC(N(C)C(=O)c3nn(C)c4ccccc34)C2)nn1,337.17713,[M+H]+,30.0,val,Cc1ccc(N2CC(N(C)C(=O)c3nn(C)c4ccccc34)C2)nn1 +474465,Cc1ccc(N2CC(N(C)C(=O)c3nn(C)c4ccccc34)C2)nn1,337.17713,[M+H]+,60.0,val,Cc1ccc(N2CC(N(C)C(=O)c3nn(C)c4ccccc34)C2)nn1 +474466,Cc1ccc(N2CC(N(C)C(=O)c3nn(C)c4ccccc34)C2)nn1,337.17713,[M+H]+,20.0,val,Cc1ccc(N2CC(N(C)C(=O)c3nn(C)c4ccccc34)C2)nn1 +474467,Cc1ccc(N2CC(N(C)C(=O)c3nn(C)c4ccccc34)C2)nn1,337.17713,[M+H]+,45.0,val,Cc1ccc(N2CC(N(C)C(=O)c3nn(C)c4ccccc34)C2)nn1 +474468,Cc1ccc(N2CC(N(C)C(=O)c3nn(C)c4ccccc34)C2)nn1,337.17713,[M+H]+,60.0,val,Cc1ccc(N2CC(N(C)C(=O)c3nn(C)c4ccccc34)C2)nn1 +474469,Cc1ccc(N2CC(N(C)C(=O)c3nn(C)c4ccccc34)C2)nn1,337.17713,[M+H]+,20.0,val,Cc1ccc(N2CC(N(C)C(=O)c3nn(C)c4ccccc34)C2)nn1 +474470,Cc1ccc(N2CC(N(C)C(=O)c3nn(C)c4ccccc34)C2)nn1,337.17713,[M+H]+,45.0,val,Cc1ccc(N2CC(N(C)C(=O)c3nn(C)c4ccccc34)C2)nn1 +474471,Cc1nc(NCCNC(=O)Cc2ccccc2)cc(-n2cccn2)n1,337.17713,[M+H]+,20.0,val,Cc1nc(NCCNC(=O)Cc2ccccc2)cc(-n2cccn2)n1 +474472,Cc1nc(NCCNC(=O)Cc2ccccc2)cc(-n2cccn2)n1,337.17713,[M+H]+,20.0,val,Cc1nc(NCCNC(=O)Cc2ccccc2)cc(-n2cccn2)n1 +474473,Cc1nc(NCCNC(=O)Cc2ccccc2)cc(-n2cccn2)n1,337.17713,[M+H]+,30.0,val,Cc1nc(NCCNC(=O)Cc2ccccc2)cc(-n2cccn2)n1 +474474,Cc1nc(NCCNC(=O)Cc2ccccc2)cc(-n2cccn2)n1,337.17713,[M+H]+,60.0,val,Cc1nc(NCCNC(=O)Cc2ccccc2)cc(-n2cccn2)n1 +474475,Cc1nc(NCCNC(=O)Cc2ccccc2)cc(-n2cccn2)n1,337.17713,[M+H]+,20.0,val,Cc1nc(NCCNC(=O)Cc2ccccc2)cc(-n2cccn2)n1 +474476,Cc1nc(NCCNC(=O)Cc2ccccc2)cc(-n2cccn2)n1,337.17713,[M+H]+,45.0,val,Cc1nc(NCCNC(=O)Cc2ccccc2)cc(-n2cccn2)n1 +474477,Cc1nc(NCCNC(=O)Cc2ccccc2)cc(-n2cccn2)n1,337.17713,[M+H]+,60.0,val,Cc1nc(NCCNC(=O)Cc2ccccc2)cc(-n2cccn2)n1 +474478,Cc1nc(NCCNC(=O)Cc2ccccc2)cc(-n2cccn2)n1,337.17713,[M+H]+,20.0,val,Cc1nc(NCCNC(=O)Cc2ccccc2)cc(-n2cccn2)n1 +474479,CCc1ccc(C(=O)NCCNc2cc(-n3cccn3)ncn2)cc1,337.17713,[M+H]+,20.0,val,CCc1ccc(C(=O)NCCNc2cc(-n3cccn3)ncn2)cc1 +474480,CCc1ccc(C(=O)NCCNc2cc(-n3cccn3)ncn2)cc1,337.17713,[M+H]+,20.0,val,CCc1ccc(C(=O)NCCNc2cc(-n3cccn3)ncn2)cc1 +474481,CCc1ccc(C(=O)NCCNc2cc(-n3cccn3)ncn2)cc1,337.17713,[M+H]+,60.0,val,CCc1ccc(C(=O)NCCNc2cc(-n3cccn3)ncn2)cc1 +474482,CCc1ccc(C(=O)NCCNc2cc(-n3cccn3)ncn2)cc1,337.17713,[M+H]+,15.0,val,CCc1ccc(C(=O)NCCNc2cc(-n3cccn3)ncn2)cc1 +474483,CCc1ccc(C(=O)NCCNc2cc(-n3cccn3)ncn2)cc1,337.17713,[M+H]+,20.0,val,CCc1ccc(C(=O)NCCNc2cc(-n3cccn3)ncn2)cc1 +474484,CCN1CCc2c(cccc2NC(=O)c2ccc3nnc(C)n3n2)C1,301.15601,[M+H-2H2O]+,20.0,val,CCN1CCc2c(cccc2NC(=O)c2ccc3nnc(C)n3n2)C1 +474485,CCN1CCc2c(cccc2NC(=O)c2ccc3nnc(C)n3n2)C1,301.15601,[M+H-2H2O]+,20.0,val,CCN1CCc2c(cccc2NC(=O)c2ccc3nnc(C)n3n2)C1 +474486,CCN1CCc2c(cccc2NC(=O)c2ccc3nnc(C)n3n2)C1,301.15601,[M+H-2H2O]+,60.0,val,CCN1CCc2c(cccc2NC(=O)c2ccc3nnc(C)n3n2)C1 +474487,CCN1CCc2c(cccc2NC(=O)c2ccc3nnc(C)n3n2)C1,301.15601,[M+H-2H2O]+,15.0,val,CCN1CCc2c(cccc2NC(=O)c2ccc3nnc(C)n3n2)C1 +474488,CCN1CCc2c(cccc2NC(=O)c2ccc3nnc(C)n3n2)C1,301.15601,[M+H-2H2O]+,20.0,val,CCN1CCc2c(cccc2NC(=O)c2ccc3nnc(C)n3n2)C1 +474489,CCN1CCc2c(cccc2NC(=O)c2ccc3nnc(C)n3n2)C1,301.15601,[M+H-2H2O]+,60.0,val,CCN1CCc2c(cccc2NC(=O)c2ccc3nnc(C)n3n2)C1 +474490,CCN1CCc2c(cccc2NC(=O)c2ccc3nnc(C)n3n2)C1,301.15601,[M+H-2H2O]+,15.0,val,CCN1CCc2c(cccc2NC(=O)c2ccc3nnc(C)n3n2)C1 +474491,CCN1CCc2c(cccc2NC(=O)c2ccc3nnc(C)n3n2)C1,301.15601,[M+H-2H2O]+,20.0,val,CCN1CCc2c(cccc2NC(=O)c2ccc3nnc(C)n3n2)C1 +474492,CCN1CCc2c(cccc2NC(=O)c2ccc3nnc(C)n3n2)C1,337.17713,[M+H]+,20.0,val,CCN1CCc2c(cccc2NC(=O)c2ccc3nnc(C)n3n2)C1 +474493,CCN1CCc2c(cccc2NC(=O)c2ccc3nnc(C)n3n2)C1,337.17713,[M+H]+,20.0,val,CCN1CCc2c(cccc2NC(=O)c2ccc3nnc(C)n3n2)C1 +474494,CCN1CCc2c(cccc2NC(=O)c2ccc3nnc(C)n3n2)C1,337.17713,[M+H]+,45.0,val,CCN1CCc2c(cccc2NC(=O)c2ccc3nnc(C)n3n2)C1 +474495,CCN1CCc2c(cccc2NC(=O)c2ccc3nnc(C)n3n2)C1,337.17713,[M+H]+,60.0,val,CCN1CCc2c(cccc2NC(=O)c2ccc3nnc(C)n3n2)C1 +474496,CCN1CCc2c(cccc2NC(=O)c2ccc3nnc(C)n3n2)C1,337.17713,[M+H]+,20.0,val,CCN1CCc2c(cccc2NC(=O)c2ccc3nnc(C)n3n2)C1 +474497,CCN1CCc2c(cccc2NC(=O)c2ccc3nnc(C)n3n2)C1,337.17713,[M+H]+,45.0,val,CCN1CCc2c(cccc2NC(=O)c2ccc3nnc(C)n3n2)C1 +474498,CCN1CCc2c(cccc2NC(=O)c2ccc3nnc(C)n3n2)C1,337.17713,[M+H]+,20.0,val,CCN1CCc2c(cccc2NC(=O)c2ccc3nnc(C)n3n2)C1 +474499,CCN1CCc2c(cccc2NC(=O)c2ccc3nnc(C)n3n2)C1,337.17713,[M+H]+,60.0,val,CCN1CCc2c(cccc2NC(=O)c2ccc3nnc(C)n3n2)C1 +474500,Cc1ccccc1-c1ccc(N2CCN(Cc3nnco3)CC2)nn1,337.17713,[M+H]+,20.0,val,Cc1ccccc1-c1ccc(N2CCN(Cc3nnco3)CC2)nn1 +474501,Cc1ccccc1-c1ccc(N2CCN(Cc3nnco3)CC2)nn1,337.17713,[M+H]+,20.0,val,Cc1ccccc1-c1ccc(N2CCN(Cc3nnco3)CC2)nn1 +474502,Cc1ccccc1-c1ccc(N2CCN(Cc3nnco3)CC2)nn1,337.17713,[M+H]+,60.0,val,Cc1ccccc1-c1ccc(N2CCN(Cc3nnco3)CC2)nn1 +474503,Cc1ccccc1-c1ccc(N2CCN(Cc3nnco3)CC2)nn1,337.17713,[M+H]+,30.0,val,Cc1ccccc1-c1ccc(N2CCN(Cc3nnco3)CC2)nn1 +474504,Cc1ccccc1-c1ccc(N2CCN(Cc3nnco3)CC2)nn1,337.17713,[M+H]+,20.0,val,Cc1ccccc1-c1ccc(N2CCN(Cc3nnco3)CC2)nn1 +474505,Cc1ccccc1-c1ccc(N2CCN(Cc3nnco3)CC2)nn1,337.17713,[M+H]+,45.0,val,Cc1ccccc1-c1ccc(N2CCN(Cc3nnco3)CC2)nn1 +474506,Cc1ccccc1-c1ccc(N2CCN(Cc3nnco3)CC2)nn1,337.17713,[M+H]+,60.0,val,Cc1ccccc1-c1ccc(N2CCN(Cc3nnco3)CC2)nn1 +474507,Cc1ccccc1-c1ccc(N2CCN(Cc3nnco3)CC2)nn1,337.17713,[M+H]+,20.0,val,Cc1ccccc1-c1ccc(N2CCN(Cc3nnco3)CC2)nn1 +474508,Cc1ccnc(OCC23CCCC2CN(c2nccc(C#N)n2)C3)n1,337.17713,[M+H]+,20.0,val,Cc1ccnc(OCC23CCCC2CN(c2nccc(C#N)n2)C3)n1 +474509,Cc1ccnc(OCC23CCCC2CN(c2nccc(C#N)n2)C3)n1,337.17713,[M+H]+,20.0,val,Cc1ccnc(OCC23CCCC2CN(c2nccc(C#N)n2)C3)n1 +474510,Cc1ccnc(OCC23CCCC2CN(c2nccc(C#N)n2)C3)n1,337.17713,[M+H]+,60.0,val,Cc1ccnc(OCC23CCCC2CN(c2nccc(C#N)n2)C3)n1 +474511,Cc1ccnc(OCC23CCCC2CN(c2nccc(C#N)n2)C3)n1,337.17713,[M+H]+,15.0,val,Cc1ccnc(OCC23CCCC2CN(c2nccc(C#N)n2)C3)n1 +474512,Cc1ccnc(OCC23CCCC2CN(c2nccc(C#N)n2)C3)n1,337.17713,[M+H]+,20.0,val,Cc1ccnc(OCC23CCCC2CN(c2nccc(C#N)n2)C3)n1 +474513,Cc1ccnc(OCC23CCCC2CN(c2nccc(C#N)n2)C3)n1,337.17713,[M+H]+,60.0,val,Cc1ccnc(OCC23CCCC2CN(c2nccc(C#N)n2)C3)n1 +474514,Cc1ccnc(OCC23CCCC2CN(c2nccc(C#N)n2)C3)n1,337.17713,[M+H]+,20.0,val,Cc1ccnc(OCC23CCCC2CN(c2nccc(C#N)n2)C3)n1 +474515,Cc1ccnc(OCC23CCCC2CN(c2nccc(C#N)n2)C3)n1,337.17713,[M+H]+,15.0,val,Cc1ccnc(OCC23CCCC2CN(c2nccc(C#N)n2)C3)n1 +474516,Cc1ccccc1-n1ncc2c(N3CCC(C(N)=O)CC3)ncnc21,337.17713,[M+H]+,20.0,val,Cc1ccccc1-n1ncc2c(N3CCC(C(N)=O)CC3)ncnc21 +474517,Cc1ccccc1-n1ncc2c(N3CCC(C(N)=O)CC3)ncnc21,337.17713,[M+H]+,20.0,val,Cc1ccccc1-n1ncc2c(N3CCC(C(N)=O)CC3)ncnc21 +474518,Cc1ccccc1-n1ncc2c(N3CCC(C(N)=O)CC3)ncnc21,337.17713,[M+H]+,60.0,val,Cc1ccccc1-n1ncc2c(N3CCC(C(N)=O)CC3)ncnc21 +474519,Cc1ccccc1-n1ncc2c(N3CCC(C(N)=O)CC3)ncnc21,337.17713,[M+H]+,20.0,val,Cc1ccccc1-n1ncc2c(N3CCC(C(N)=O)CC3)ncnc21 +474520,Cc1ccccc1-n1ncc2c(N3CCC(C(N)=O)CC3)ncnc21,337.17713,[M+H]+,20.0,val,Cc1ccccc1-n1ncc2c(N3CCC(C(N)=O)CC3)ncnc21 +474521,Cc1ccccc1-n1ncc2c(N3CCC(C(N)=O)CC3)ncnc21,337.17713,[M+H]+,60.0,val,Cc1ccccc1-n1ncc2c(N3CCC(C(N)=O)CC3)ncnc21 +474522,CC(=O)N1CCCN(c2cc(-c3ccccc3)nc3ncnn23)CC1,337.17713,[M+H]+,20.0,val,CC(=O)N1CCCN(c2cc(-c3ccccc3)nc3ncnn23)CC1 +474523,CC(=O)N1CCCN(c2cc(-c3ccccc3)nc3ncnn23)CC1,337.17713,[M+H]+,20.0,val,CC(=O)N1CCCN(c2cc(-c3ccccc3)nc3ncnn23)CC1 +474524,CC(=O)N1CCCN(c2cc(-c3ccccc3)nc3ncnn23)CC1,337.17713,[M+H]+,45.0,val,CC(=O)N1CCCN(c2cc(-c3ccccc3)nc3ncnn23)CC1 +474525,CC(=O)N1CCCN(c2cc(-c3ccccc3)nc3ncnn23)CC1,337.17713,[M+H]+,60.0,val,CC(=O)N1CCCN(c2cc(-c3ccccc3)nc3ncnn23)CC1 +474526,CC(=O)N1CCCN(c2cc(-c3ccccc3)nc3ncnn23)CC1,337.17713,[M+H]+,20.0,val,CC(=O)N1CCCN(c2cc(-c3ccccc3)nc3ncnn23)CC1 +474527,CC(=O)N1CCCN(c2cc(-c3ccccc3)nc3ncnn23)CC1,337.17713,[M+H]+,45.0,val,CC(=O)N1CCCN(c2cc(-c3ccccc3)nc3ncnn23)CC1 +474528,CC(=O)N1CCCN(c2cc(-c3ccccc3)nc3ncnn23)CC1,337.17713,[M+H]+,60.0,val,CC(=O)N1CCCN(c2cc(-c3ccccc3)nc3ncnn23)CC1 +474529,CC(=O)N1CCCN(c2cc(-c3ccccc3)nc3ncnn23)CC1,337.17713,[M+H]+,20.0,val,CC(=O)N1CCCN(c2cc(-c3ccccc3)nc3ncnn23)CC1 +474530,Cc1cc(=O)n(C2CCCC2)c2nc(NCc3cnccn3)ncc12,337.17713,[M+H]+,20.0,val,Cc1cc(=O)n(C2CCCC2)c2nc(NCc3cnccn3)ncc12 +474531,Cc1cc(=O)n(C2CCCC2)c2nc(NCc3cnccn3)ncc12,337.17713,[M+H]+,20.0,val,Cc1cc(=O)n(C2CCCC2)c2nc(NCc3cnccn3)ncc12 +474532,Cc1cc(=O)n(C2CCCC2)c2nc(NCc3cnccn3)ncc12,337.17713,[M+H]+,30.0,val,Cc1cc(=O)n(C2CCCC2)c2nc(NCc3cnccn3)ncc12 +474533,Cc1cc(=O)n(C2CCCC2)c2nc(NCc3cnccn3)ncc12,337.17713,[M+H]+,60.0,val,Cc1cc(=O)n(C2CCCC2)c2nc(NCc3cnccn3)ncc12 +474534,Cc1cc(=O)n(C2CCCC2)c2nc(NCc3cnccn3)ncc12,337.17713,[M+H]+,20.0,val,Cc1cc(=O)n(C2CCCC2)c2nc(NCc3cnccn3)ncc12 +474535,Cc1cc(=O)n(C2CCCC2)c2nc(NCc3cnccn3)ncc12,337.17713,[M+H]+,45.0,val,Cc1cc(=O)n(C2CCCC2)c2nc(NCc3cnccn3)ncc12 +474536,Cc1cc(=O)n(C2CCCC2)c2nc(NCc3cnccn3)ncc12,337.17713,[M+H]+,60.0,val,Cc1cc(=O)n(C2CCCC2)c2nc(NCc3cnccn3)ncc12 +474537,Cc1cc(=O)n(C2CCCC2)c2nc(NCc3cnccn3)ncc12,337.17713,[M+H]+,20.0,val,Cc1cc(=O)n(C2CCCC2)c2nc(NCc3cnccn3)ncc12 +474538,CCS(=O)(=O)N1CCc2c(cc(NS(=O)(=O)Cc3ccc(Cl)cc3)cc2)C1,427.05585,[M-H]-,20.0,val,CCS(=O)(=O)N1CCc2ccc(NS(=O)(=O)Cc3ccc(Cl)cc3)cc2C1 +474539,CCS(=O)(=O)N1CCc2c(cc(NS(=O)(=O)Cc3ccc(Cl)cc3)cc2)C1,427.05585,[M-H]-,20.0,val,CCS(=O)(=O)N1CCc2ccc(NS(=O)(=O)Cc3ccc(Cl)cc3)cc2C1 +474540,CCS(=O)(=O)N1CCc2c(cc(NS(=O)(=O)Cc3ccc(Cl)cc3)cc2)C1,427.05585,[M-H]-,60.0,val,CCS(=O)(=O)N1CCc2ccc(NS(=O)(=O)Cc3ccc(Cl)cc3)cc2C1 +474541,CCS(=O)(=O)N1CCc2c(cc(NS(=O)(=O)Cc3ccc(Cl)cc3)cc2)C1,427.05585,[M-H]-,20.0,val,CCS(=O)(=O)N1CCc2ccc(NS(=O)(=O)Cc3ccc(Cl)cc3)cc2C1 +474542,CCS(=O)(=O)N1CCc2c(cc(NS(=O)(=O)Cc3ccc(Cl)cc3)cc2)C1,427.05585,[M-H]-,45.0,val,CCS(=O)(=O)N1CCc2ccc(NS(=O)(=O)Cc3ccc(Cl)cc3)cc2C1 +474543,CCS(=O)(=O)N1CCc2c(cc(NS(=O)(=O)Cc3ccc(Cl)cc3)cc2)C1,427.05585,[M-H]-,60.0,val,CCS(=O)(=O)N1CCc2ccc(NS(=O)(=O)Cc3ccc(Cl)cc3)cc2C1 +474544,CCS(=O)(=O)N1CCc2c(cc(NS(=O)(=O)Cc3ccc(Cl)cc3)cc2)C1,427.05585,[M-H]-,20.0,val,CCS(=O)(=O)N1CCc2ccc(NS(=O)(=O)Cc3ccc(Cl)cc3)cc2C1 +474545,CCS(=O)(=O)N1CCc2c(cc(NS(=O)(=O)Cc3ccc(Cl)cc3)cc2)C1,427.05585,[M-H]-,45.0,val,CCS(=O)(=O)N1CCc2ccc(NS(=O)(=O)Cc3ccc(Cl)cc3)cc2C1 +474546,Cc1cc(C)c(S(=O)(=O)Nc2ccc(Cl)c(N3CCCS3(=O)=O)c2)c(C)c1,427.05585,[M-H]-,20.0,val,Cc1cc(C)c(S(=O)(=O)Nc2ccc(Cl)c(N3CCCS3(=O)=O)c2)c(C)c1 +474547,Cc1cc(C)c(S(=O)(=O)Nc2ccc(Cl)c(N3CCCS3(=O)=O)c2)c(C)c1,427.05585,[M-H]-,20.0,val,Cc1cc(C)c(S(=O)(=O)Nc2ccc(Cl)c(N3CCCS3(=O)=O)c2)c(C)c1 +474548,Cc1cc(C)c(S(=O)(=O)Nc2ccc(Cl)c(N3CCCS3(=O)=O)c2)c(C)c1,427.05585,[M-H]-,45.0,val,Cc1cc(C)c(S(=O)(=O)Nc2ccc(Cl)c(N3CCCS3(=O)=O)c2)c(C)c1 +474549,Cc1cc(C)c(S(=O)(=O)Nc2ccc(Cl)c(N3CCCS3(=O)=O)c2)c(C)c1,427.05585,[M-H]-,60.0,val,Cc1cc(C)c(S(=O)(=O)Nc2ccc(Cl)c(N3CCCS3(=O)=O)c2)c(C)c1 +474550,Cc1cc(C)c(S(=O)(=O)Nc2ccc(Cl)c(N3CCCS3(=O)=O)c2)c(C)c1,427.05585,[M-H]-,20.0,val,Cc1cc(C)c(S(=O)(=O)Nc2ccc(Cl)c(N3CCCS3(=O)=O)c2)c(C)c1 +474551,Cc1cc(C)c(S(=O)(=O)Nc2ccc(Cl)c(N3CCCS3(=O)=O)c2)c(C)c1,427.05585,[M-H]-,45.0,val,Cc1cc(C)c(S(=O)(=O)Nc2ccc(Cl)c(N3CCCS3(=O)=O)c2)c(C)c1 +474552,Cc1cc(C)c(S(=O)(=O)Nc2ccc(Cl)c(N3CCCS3(=O)=O)c2)c(C)c1,427.05585,[M-H]-,60.0,val,Cc1cc(C)c(S(=O)(=O)Nc2ccc(Cl)c(N3CCCS3(=O)=O)c2)c(C)c1 +474553,Cc1cc(C)c(S(=O)(=O)Nc2ccc(Cl)c(N3CCCS3(=O)=O)c2)c(C)c1,427.05585,[M-H]-,20.0,val,Cc1cc(C)c(S(=O)(=O)Nc2ccc(Cl)c(N3CCCS3(=O)=O)c2)c(C)c1 +474554,Clc1ccc2nc(N3CC(N4CC5CCCC5C4)C3)cnc2c1,329.15275,[M+H]+,20.0,val,Clc1ccc2nc(N3CC(N4CC5CCCC5C4)C3)cnc2c1 +474555,Clc1ccc2nc(N3CC(N4CC5CCCC5C4)C3)cnc2c1,329.15275,[M+H]+,20.0,val,Clc1ccc2nc(N3CC(N4CC5CCCC5C4)C3)cnc2c1 +474556,Clc1ccc2nc(N3CC(N4CC5CCCC5C4)C3)cnc2c1,329.15275,[M+H]+,60.0,val,Clc1ccc2nc(N3CC(N4CC5CCCC5C4)C3)cnc2c1 +474557,Clc1ccc2nc(N3CC(N4CC5CCCC5C4)C3)cnc2c1,329.15275,[M+H]+,30.0,val,Clc1ccc2nc(N3CC(N4CC5CCCC5C4)C3)cnc2c1 +474558,Clc1ccc2nc(N3CC(N4CC5CCCC5C4)C3)cnc2c1,329.15275,[M+H]+,20.0,val,Clc1ccc2nc(N3CC(N4CC5CCCC5C4)C3)cnc2c1 +474559,Clc1ccc2nc(N3CC(N4CC5CCCC5C4)C3)cnc2c1,329.15275,[M+H]+,60.0,val,Clc1ccc2nc(N3CC(N4CC5CCCC5C4)C3)cnc2c1 +474560,Clc1ccc2nc(N3CC(N4CC5CCCC5C4)C3)cnc2c1,329.15275,[M+H]+,30.0,val,Clc1ccc2nc(N3CC(N4CC5CCCC5C4)C3)cnc2c1 +474561,Clc1ccc2nc(N3CC(N4CC5CCCC5C4)C3)cnc2c1,329.15275,[M+H]+,20.0,val,Clc1ccc2nc(N3CC(N4CC5CCCC5C4)C3)cnc2c1 +474562,Cc1nnc2CN(C(=O)CC(C)Cc3ccc(Cl)cc3)C(C(=O)O)Cn12,375.12294,[M-H]-,20.0,val,Cc1nnc2n1CC(C(=O)O)N(C(=O)CC(C)Cc1ccc(Cl)cc1)C2 +474563,Cc1nnc2CN(C(=O)CC(C)Cc3ccc(Cl)cc3)C(C(=O)O)Cn12,375.12294,[M-H]-,20.0,val,Cc1nnc2n1CC(C(=O)O)N(C(=O)CC(C)Cc1ccc(Cl)cc1)C2 +474564,Cc1nnc2CN(C(=O)CC(C)Cc3ccc(Cl)cc3)C(C(=O)O)Cn12,375.12294,[M-H]-,60.0,val,Cc1nnc2n1CC(C(=O)O)N(C(=O)CC(C)Cc1ccc(Cl)cc1)C2 +474565,Cc1nnc2CN(C(=O)CC(C)Cc3ccc(Cl)cc3)C(C(=O)O)Cn12,375.12294,[M-H]-,15.0,val,Cc1nnc2n1CC(C(=O)O)N(C(=O)CC(C)Cc1ccc(Cl)cc1)C2 +474566,Cc1nnc2CN(C(=O)CC(C)Cc3ccc(Cl)cc3)C(C(=O)O)Cn12,375.12294,[M-H]-,20.0,val,Cc1nnc2n1CC(C(=O)O)N(C(=O)CC(C)Cc1ccc(Cl)cc1)C2 +474567,Cc1cc(C2CCCN2C(=O)CNC(=O)NCc2ccc(Cl)cc2)no1,421.12842,[M+FA]-,20.0,val,Cc1cc(C2CCCN2C(=O)CNC(=O)NCc2ccc(Cl)cc2)no1 +474568,Cc1cc(C2CCCN2C(=O)CNC(=O)NCc2ccc(Cl)cc2)no1,421.12842,[M+FA]-,20.0,val,Cc1cc(C2CCCN2C(=O)CNC(=O)NCc2ccc(Cl)cc2)no1 +474569,Cc1cc(C2CCCN2C(=O)CNC(=O)NCc2ccc(Cl)cc2)no1,421.12842,[M+FA]-,60.0,val,Cc1cc(C2CCCN2C(=O)CNC(=O)NCc2ccc(Cl)cc2)no1 +474570,Cc1cc(C2CCCN2C(=O)CNC(=O)NCc2ccc(Cl)cc2)no1,421.12842,[M+FA]-,15.0,val,Cc1cc(C2CCCN2C(=O)CNC(=O)NCc2ccc(Cl)cc2)no1 +474571,Cc1cc(C2CCCN2C(=O)CNC(=O)NCc2ccc(Cl)cc2)no1,421.12842,[M+FA]-,20.0,val,Cc1cc(C2CCCN2C(=O)CNC(=O)NCc2ccc(Cl)cc2)no1 +474572,Cc1cc(C2CCCN2C(=O)CNC(=O)NCc2ccc(Cl)cc2)no1,377.13749,[M+H]+,15.0,val,Cc1cc(C2CCCN2C(=O)CNC(=O)NCc2ccc(Cl)cc2)no1 +474573,Cc1cc(C2CCCN2C(=O)CNC(=O)NCc2ccc(Cl)cc2)no1,377.13749,[M+H]+,15.0,val,Cc1cc(C2CCCN2C(=O)CNC(=O)NCc2ccc(Cl)cc2)no1 +474574,Cc1cc(C2CCCN2C(=O)CNC(=O)NCc2ccc(Cl)cc2)no1,377.13749,[M+H]+,20.0,val,Cc1cc(C2CCCN2C(=O)CNC(=O)NCc2ccc(Cl)cc2)no1 +474575,Cc1cc(C2CCCN2C(=O)CNC(=O)NCc2ccc(Cl)cc2)no1,377.13749,[M+H]+,60.0,val,Cc1cc(C2CCCN2C(=O)CNC(=O)NCc2ccc(Cl)cc2)no1 +474576,Cc1cc(C2CCCN2C(=O)CNC(=O)NCc2ccc(Cl)cc2)no1,377.13749,[M+H]+,15.0,val,Cc1cc(C2CCCN2C(=O)CNC(=O)NCc2ccc(Cl)cc2)no1 +474577,Cc1nnc2CN(C(=O)CC(C)Cc3ccc(Cl)cc3)C(C(=O)O)Cn12,377.13749,[M+H]+,30.0,val,Cc1nnc2n1CC(C(=O)O)N(C(=O)CC(C)Cc1ccc(Cl)cc1)C2 +474578,Cc1nnc2CN(C(=O)CC(C)Cc3ccc(Cl)cc3)C(C(=O)O)Cn12,377.13749,[M+H]+,30.0,val,Cc1nnc2n1CC(C(=O)O)N(C(=O)CC(C)Cc1ccc(Cl)cc1)C2 +474579,Cc1nnc2CN(C(=O)CC(C)Cc3ccc(Cl)cc3)C(C(=O)O)Cn12,377.13749,[M+H]+,20.0,val,Cc1nnc2n1CC(C(=O)O)N(C(=O)CC(C)Cc1ccc(Cl)cc1)C2 +474580,Cc1nnc2CN(C(=O)CC(C)Cc3ccc(Cl)cc3)C(C(=O)O)Cn12,377.13749,[M+H]+,60.0,val,Cc1nnc2n1CC(C(=O)O)N(C(=O)CC(C)Cc1ccc(Cl)cc1)C2 +474581,Cc1nnc2CN(C(=O)CC(C)Cc3ccc(Cl)cc3)C(C(=O)O)Cn12,377.13749,[M+H]+,30.0,val,Cc1nnc2n1CC(C(=O)O)N(C(=O)CC(C)Cc1ccc(Cl)cc1)C2 +474582,CC1(O)CN(C(=O)c2cn(C(C)(C)C)nc2-c2c(F)cc(F)cc2)C1,394.15839,[M+FA]-,20.0,val,CC1(O)CN(C(=O)c2cn(C(C)(C)C)nc2-c2ccc(F)cc2F)C1 +474583,CC1(O)CN(C(=O)c2cn(C(C)(C)C)nc2-c2c(F)cc(F)cc2)C1,394.15839,[M+FA]-,60.0,val,CC1(O)CN(C(=O)c2cn(C(C)(C)C)nc2-c2ccc(F)cc2F)C1 +474584,CC1(O)CN(C(=O)c2cn(C(C)(C)C)nc2-c2c(F)cc(F)cc2)C1,394.15839,[M+FA]-,15.0,val,CC1(O)CN(C(=O)c2cn(C(C)(C)C)nc2-c2ccc(F)cc2F)C1 +474585,CC1(O)CN(C(=O)c2cn(C(C)(C)C)nc2-c2c(F)cc(F)cc2)C1,394.15839,[M+FA]-,20.0,val,CC1(O)CN(C(=O)c2cn(C(C)(C)C)nc2-c2ccc(F)cc2F)C1 +474586,CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)C1CCC(F)(F)CC1,348.15291,[M-H]-,20.0,val,CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)C1CCC(F)(F)CC1 +474587,CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)C1CCC(F)(F)CC1,348.15291,[M-H]-,20.0,val,CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)C1CCC(F)(F)CC1 +474588,CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)C1CCC(F)(F)CC1,348.15291,[M-H]-,60.0,val,CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)C1CCC(F)(F)CC1 +474589,CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)C1CCC(F)(F)CC1,348.15291,[M-H]-,30.0,val,CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)C1CCC(F)(F)CC1 +474590,CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)C1CCC(F)(F)CC1,348.15291,[M-H]-,20.0,val,CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)C1CCC(F)(F)CC1 +474591,CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)C1CCC(F)(F)CC1,350.16746,[M+H]+,30.0,val,CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)C1CCC(F)(F)CC1 +474592,CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)C1CCC(F)(F)CC1,350.16746,[M+H]+,30.0,val,CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)C1CCC(F)(F)CC1 +474593,CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)C1CCC(F)(F)CC1,350.16746,[M+H]+,20.0,val,CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)C1CCC(F)(F)CC1 +474594,CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)C1CCC(F)(F)CC1,350.16746,[M+H]+,60.0,val,CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)C1CCC(F)(F)CC1 +474595,CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)C1CCC(F)(F)CC1,350.16746,[M+H]+,30.0,val,CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)C1CCC(F)(F)CC1 +474596,CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)C1CCC(F)(F)CC1,350.16746,[M+H]+,20.0,val,CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)C1CCC(F)(F)CC1 +474597,CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)C1CCC(F)(F)CC1,350.16746,[M+H]+,60.0,val,CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)C1CCC(F)(F)CC1 +474598,CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)C1CCC(F)(F)CC1,350.16746,[M+H]+,30.0,val,CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)C1CCC(F)(F)CC1 +474599,Cc1nn(C)c(C)c1C(=O)NC1(c2c(F)cc(F)cc2)CCOCC1,350.16746,[M+H]+,20.0,val,Cc1nn(C)c(C)c1C(=O)NC1(c2ccc(F)cc2F)CCOCC1 +474600,Cc1nn(C)c(C)c1C(=O)NC1(c2c(F)cc(F)cc2)CCOCC1,350.16746,[M+H]+,20.0,val,Cc1nn(C)c(C)c1C(=O)NC1(c2ccc(F)cc2F)CCOCC1 +474601,Cc1nn(C)c(C)c1C(=O)NC1(c2c(F)cc(F)cc2)CCOCC1,350.16746,[M+H]+,60.0,val,Cc1nn(C)c(C)c1C(=O)NC1(c2ccc(F)cc2F)CCOCC1 +474602,Cc1nn(C)c(C)c1C(=O)NC1(c2c(F)cc(F)cc2)CCOCC1,350.16746,[M+H]+,20.0,val,Cc1nn(C)c(C)c1C(=O)NC1(c2ccc(F)cc2F)CCOCC1 +474603,Cc1nn(C)c(C)c1C(=O)NC1(c2c(F)cc(F)cc2)CCOCC1,350.16746,[M+H]+,45.0,val,Cc1nn(C)c(C)c1C(=O)NC1(c2ccc(F)cc2F)CCOCC1 +474604,Cc1nn(C)c(C)c1C(=O)NC1(c2c(F)cc(F)cc2)CCOCC1,350.16746,[M+H]+,60.0,val,Cc1nn(C)c(C)c1C(=O)NC1(c2ccc(F)cc2F)CCOCC1 +474605,Cc1nn(C)c(C)c1C(=O)NC1(c2c(F)cc(F)cc2)CCOCC1,350.16746,[M+H]+,20.0,val,Cc1nn(C)c(C)c1C(=O)NC1(c2ccc(F)cc2F)CCOCC1 +474606,Cc1nn(C)c(C)c1C(=O)NC1(c2c(F)cc(F)cc2)CCOCC1,350.16746,[M+H]+,45.0,val,Cc1nn(C)c(C)c1C(=O)NC1(c2ccc(F)cc2F)CCOCC1 +474607,CC1(O)CN(C(=O)c2cn(C(C)(C)C)nc2-c2c(F)cc(F)cc2)C1,350.16746,[M+H]+,20.0,val,CC1(O)CN(C(=O)c2cn(C(C)(C)C)nc2-c2ccc(F)cc2F)C1 +474608,CC1(O)CN(C(=O)c2cn(C(C)(C)C)nc2-c2c(F)cc(F)cc2)C1,350.16746,[M+H]+,20.0,val,CC1(O)CN(C(=O)c2cn(C(C)(C)C)nc2-c2ccc(F)cc2F)C1 +474609,CC1(O)CN(C(=O)c2cn(C(C)(C)C)nc2-c2c(F)cc(F)cc2)C1,350.16746,[M+H]+,60.0,val,CC1(O)CN(C(=O)c2cn(C(C)(C)C)nc2-c2ccc(F)cc2F)C1 +474610,CC1(O)CN(C(=O)c2cn(C(C)(C)C)nc2-c2c(F)cc(F)cc2)C1,350.16746,[M+H]+,20.0,val,CC1(O)CN(C(=O)c2cn(C(C)(C)C)nc2-c2ccc(F)cc2F)C1 +474611,CC1(O)CN(C(=O)c2cn(C(C)(C)C)nc2-c2c(F)cc(F)cc2)C1,350.16746,[M+H]+,45.0,val,CC1(O)CN(C(=O)c2cn(C(C)(C)C)nc2-c2ccc(F)cc2F)C1 +474612,CC1(O)CN(C(=O)c2cn(C(C)(C)C)nc2-c2c(F)cc(F)cc2)C1,350.16746,[M+H]+,60.0,val,CC1(O)CN(C(=O)c2cn(C(C)(C)C)nc2-c2ccc(F)cc2F)C1 +474613,CC1(O)CN(C(=O)c2cn(C(C)(C)C)nc2-c2c(F)cc(F)cc2)C1,350.16746,[M+H]+,20.0,val,CC1(O)CN(C(=O)c2cn(C(C)(C)C)nc2-c2ccc(F)cc2F)C1 +474614,CC1(O)CN(C(=O)c2cn(C(C)(C)C)nc2-c2c(F)cc(F)cc2)C1,350.16746,[M+H]+,45.0,val,CC1(O)CN(C(=O)c2cn(C(C)(C)C)nc2-c2ccc(F)cc2F)C1 +474615,O=C(CCc1ccccc1)NCc1nc(C2CCC(F)(F)CC2)no1,348.15291,[M-H]-,30.0,val,O=C(CCc1ccccc1)NCc1nc(C2CCC(F)(F)CC2)no1 +474616,O=C(CCc1ccccc1)NCc1nc(C2CCC(F)(F)CC2)no1,348.15291,[M-H]-,30.0,val,O=C(CCc1ccccc1)NCc1nc(C2CCC(F)(F)CC2)no1 +474617,O=C(CCc1ccccc1)NCc1nc(C2CCC(F)(F)CC2)no1,348.15291,[M-H]-,20.0,val,O=C(CCc1ccccc1)NCc1nc(C2CCC(F)(F)CC2)no1 +474618,O=C(CCc1ccccc1)NCc1nc(C2CCC(F)(F)CC2)no1,348.15291,[M-H]-,60.0,val,O=C(CCc1ccccc1)NCc1nc(C2CCC(F)(F)CC2)no1 +474619,O=C(CCc1ccccc1)NCc1nc(C2CCC(F)(F)CC2)no1,348.15291,[M-H]-,30.0,val,O=C(CCc1ccccc1)NCc1nc(C2CCC(F)(F)CC2)no1 +474620,O=C(CCc1ccccc1)NCc1nc(C2CCC(F)(F)CC2)no1,394.15839,[M+FA]-,20.0,val,O=C(CCc1ccccc1)NCc1nc(C2CCC(F)(F)CC2)no1 +474621,O=C(CCc1ccccc1)NCc1nc(C2CCC(F)(F)CC2)no1,394.15839,[M+FA]-,20.0,val,O=C(CCc1ccccc1)NCc1nc(C2CCC(F)(F)CC2)no1 +474622,O=C(CCc1ccccc1)NCc1nc(C2CCC(F)(F)CC2)no1,394.15839,[M+FA]-,60.0,val,O=C(CCc1ccccc1)NCc1nc(C2CCC(F)(F)CC2)no1 +474623,O=C(CCc1ccccc1)NCc1nc(C2CCC(F)(F)CC2)no1,394.15839,[M+FA]-,15.0,val,O=C(CCc1ccccc1)NCc1nc(C2CCC(F)(F)CC2)no1 +474624,O=C(CCc1ccccc1)NCc1nc(C2CCC(F)(F)CC2)no1,394.15839,[M+FA]-,20.0,val,O=C(CCc1ccccc1)NCc1nc(C2CCC(F)(F)CC2)no1 +474625,O=C(CCc1ccccc1)NCc1nc(C2CCC(F)(F)CC2)no1,350.16746,[M+H]+,30.0,val,O=C(CCc1ccccc1)NCc1nc(C2CCC(F)(F)CC2)no1 +474626,O=C(CCc1ccccc1)NCc1nc(C2CCC(F)(F)CC2)no1,350.16746,[M+H]+,30.0,val,O=C(CCc1ccccc1)NCc1nc(C2CCC(F)(F)CC2)no1 +474627,O=C(CCc1ccccc1)NCc1nc(C2CCC(F)(F)CC2)no1,350.16746,[M+H]+,60.0,val,O=C(CCc1ccccc1)NCc1nc(C2CCC(F)(F)CC2)no1 +474628,O=C(CCc1ccccc1)NCc1nc(C2CCC(F)(F)CC2)no1,350.16746,[M+H]+,20.0,val,O=C(CCc1ccccc1)NCc1nc(C2CCC(F)(F)CC2)no1 +474629,O=C(CCc1ccccc1)NCc1nc(C2CCC(F)(F)CC2)no1,350.16746,[M+H]+,30.0,val,O=C(CCc1ccccc1)NCc1nc(C2CCC(F)(F)CC2)no1 +474630,Cn1cccc1C(CNC(=O)c1c(F)cccc1F)N1CCOCC1,350.16746,[M+H]+,20.0,val,Cn1cccc1C(CNC(=O)c1c(F)cccc1F)N1CCOCC1 +474631,Cn1cccc1C(CNC(=O)c1c(F)cccc1F)N1CCOCC1,350.16746,[M+H]+,20.0,val,Cn1cccc1C(CNC(=O)c1c(F)cccc1F)N1CCOCC1 +474632,Cn1cccc1C(CNC(=O)c1c(F)cccc1F)N1CCOCC1,350.16746,[M+H]+,60.0,val,Cn1cccc1C(CNC(=O)c1c(F)cccc1F)N1CCOCC1 +474633,Cn1cccc1C(CNC(=O)c1c(F)cccc1F)N1CCOCC1,350.16746,[M+H]+,15.0,val,Cn1cccc1C(CNC(=O)c1c(F)cccc1F)N1CCOCC1 +474634,Cn1cccc1C(CNC(=O)c1c(F)cccc1F)N1CCOCC1,350.16746,[M+H]+,20.0,val,Cn1cccc1C(CNC(=O)c1c(F)cccc1F)N1CCOCC1 +474635,CC(C)CN1CCn2cc(S(=O)(=O)NCc3ccc(F)cc3F)cc2C1=O,396.11989,[M-H]-,20.0,val,CC(C)CN1CCn2cc(S(=O)(=O)NCc3ccc(F)cc3F)cc2C1=O +474636,CC(C)CN1CCn2cc(S(=O)(=O)NCc3ccc(F)cc3F)cc2C1=O,396.11989,[M-H]-,20.0,val,CC(C)CN1CCn2cc(S(=O)(=O)NCc3ccc(F)cc3F)cc2C1=O +474637,CC(C)CN1CCn2cc(S(=O)(=O)NCc3ccc(F)cc3F)cc2C1=O,396.11989,[M-H]-,45.0,val,CC(C)CN1CCn2cc(S(=O)(=O)NCc3ccc(F)cc3F)cc2C1=O +474638,CC(C)CN1CCn2cc(S(=O)(=O)NCc3ccc(F)cc3F)cc2C1=O,396.11989,[M-H]-,60.0,val,CC(C)CN1CCn2cc(S(=O)(=O)NCc3ccc(F)cc3F)cc2C1=O +474639,CC(C)CN1CCn2cc(S(=O)(=O)NCc3ccc(F)cc3F)cc2C1=O,396.11989,[M-H]-,20.0,val,CC(C)CN1CCn2cc(S(=O)(=O)NCc3ccc(F)cc3F)cc2C1=O +474640,CC(C)CN1CCn2cc(S(=O)(=O)NCc3ccc(F)cc3F)cc2C1=O,396.11989,[M-H]-,45.0,val,CC(C)CN1CCn2cc(S(=O)(=O)NCc3ccc(F)cc3F)cc2C1=O +474641,CC(C)CN1CCn2cc(S(=O)(=O)NCc3ccc(F)cc3F)cc2C1=O,396.11989,[M-H]-,60.0,val,CC(C)CN1CCn2cc(S(=O)(=O)NCc3ccc(F)cc3F)cc2C1=O +474642,CC(C)CN1CCn2cc(S(=O)(=O)NCc3ccc(F)cc3F)cc2C1=O,396.11989,[M-H]-,20.0,val,CC(C)CN1CCn2cc(S(=O)(=O)NCc3ccc(F)cc3F)cc2C1=O +474643,CC(C)CN1CCn2cc(S(=O)(=O)NCc3ccc(F)cc3F)cc2C1=O,432.09657,[M+Cl]-,20.0,val,CC(C)CN1CCn2cc(S(=O)(=O)NCc3ccc(F)cc3F)cc2C1=O +474644,CC(C)CN1CCn2cc(S(=O)(=O)NCc3ccc(F)cc3F)cc2C1=O,432.09657,[M+Cl]-,20.0,val,CC(C)CN1CCn2cc(S(=O)(=O)NCc3ccc(F)cc3F)cc2C1=O +474645,CC(C)CN1CCn2cc(S(=O)(=O)NCc3ccc(F)cc3F)cc2C1=O,432.09657,[M+Cl]-,60.0,val,CC(C)CN1CCn2cc(S(=O)(=O)NCc3ccc(F)cc3F)cc2C1=O +474646,CC(C)CN1CCn2cc(S(=O)(=O)NCc3ccc(F)cc3F)cc2C1=O,432.09657,[M+Cl]-,15.0,val,CC(C)CN1CCn2cc(S(=O)(=O)NCc3ccc(F)cc3F)cc2C1=O +474647,CC(C)CN1CCn2cc(S(=O)(=O)NCc3ccc(F)cc3F)cc2C1=O,442.12537,[M+FA]-,20.0,val,CC(C)CN1CCn2cc(S(=O)(=O)NCc3ccc(F)cc3F)cc2C1=O +474648,CC(C)CN1CCn2cc(S(=O)(=O)NCc3ccc(F)cc3F)cc2C1=O,442.12537,[M+FA]-,20.0,val,CC(C)CN1CCn2cc(S(=O)(=O)NCc3ccc(F)cc3F)cc2C1=O +474649,CC(C)CN1CCn2cc(S(=O)(=O)NCc3ccc(F)cc3F)cc2C1=O,442.12537,[M+FA]-,60.0,val,CC(C)CN1CCn2cc(S(=O)(=O)NCc3ccc(F)cc3F)cc2C1=O +474650,CC(C)CN1CCn2cc(S(=O)(=O)NCc3ccc(F)cc3F)cc2C1=O,442.12537,[M+FA]-,15.0,val,CC(C)CN1CCn2cc(S(=O)(=O)NCc3ccc(F)cc3F)cc2C1=O +474651,CC(C)CN1CCn2cc(S(=O)(=O)NCc3ccc(F)cc3F)cc2C1=O,442.12537,[M+FA]-,20.0,val,CC(C)CN1CCn2cc(S(=O)(=O)NCc3ccc(F)cc3F)cc2C1=O +474652,CC(C)CN1CCn2cc(S(=O)(=O)NCc3ccc(F)cc3F)cc2C1=O,442.12537,[M+FA]-,60.0,val,CC(C)CN1CCn2cc(S(=O)(=O)NCc3ccc(F)cc3F)cc2C1=O +474653,CC(C)CN1CCn2cc(S(=O)(=O)NCc3ccc(F)cc3F)cc2C1=O,442.12537,[M+FA]-,15.0,val,CC(C)CN1CCn2cc(S(=O)(=O)NCc3ccc(F)cc3F)cc2C1=O +474654,CC(C)CN1CCn2cc(S(=O)(=O)NCc3ccc(F)cc3F)cc2C1=O,442.12537,[M+FA]-,20.0,val,CC(C)CN1CCn2cc(S(=O)(=O)NCc3ccc(F)cc3F)cc2C1=O +474655,CC(C)CN1CCn2cc(S(=O)(=O)NCc3ccc(F)cc3F)cc2C1=O,398.13444,[M+H]+,20.0,val,CC(C)CN1CCn2cc(S(=O)(=O)NCc3ccc(F)cc3F)cc2C1=O +474656,CC(C)CN1CCn2cc(S(=O)(=O)NCc3ccc(F)cc3F)cc2C1=O,398.13444,[M+H]+,20.0,val,CC(C)CN1CCn2cc(S(=O)(=O)NCc3ccc(F)cc3F)cc2C1=O +474657,CC(C)CN1CCn2cc(S(=O)(=O)NCc3ccc(F)cc3F)cc2C1=O,398.13444,[M+H]+,45.0,val,CC(C)CN1CCn2cc(S(=O)(=O)NCc3ccc(F)cc3F)cc2C1=O +474658,CC(C)CN1CCn2cc(S(=O)(=O)NCc3ccc(F)cc3F)cc2C1=O,398.13444,[M+H]+,60.0,val,CC(C)CN1CCn2cc(S(=O)(=O)NCc3ccc(F)cc3F)cc2C1=O +474659,CC(C)CN1CCn2cc(S(=O)(=O)NCc3ccc(F)cc3F)cc2C1=O,398.13444,[M+H]+,20.0,val,CC(C)CN1CCn2cc(S(=O)(=O)NCc3ccc(F)cc3F)cc2C1=O +474660,CC(C)CN1CCn2cc(S(=O)(=O)NCc3ccc(F)cc3F)cc2C1=O,398.13444,[M+H]+,45.0,val,CC(C)CN1CCn2cc(S(=O)(=O)NCc3ccc(F)cc3F)cc2C1=O +474661,CC(C)CN1CCn2cc(S(=O)(=O)NCc3ccc(F)cc3F)cc2C1=O,398.13444,[M+H]+,60.0,val,CC(C)CN1CCn2cc(S(=O)(=O)NCc3ccc(F)cc3F)cc2C1=O +474662,CC(C)CN1CCn2cc(S(=O)(=O)NCc3ccc(F)cc3F)cc2C1=O,398.13444,[M+H]+,20.0,val,CC(C)CN1CCn2cc(S(=O)(=O)NCc3ccc(F)cc3F)cc2C1=O +474663,Cn1c(C(=O)N2CCOCC2CCO)ccc1-c1ccc(F)cc1,333.1609,[M+H]+,20.0,val,Cn1c(C(=O)N2CCOCC2CCO)ccc1-c1ccc(F)cc1 +474664,Cn1c(C(=O)N2CCOCC2CCO)ccc1-c1ccc(F)cc1,333.1609,[M+H]+,20.0,val,Cn1c(C(=O)N2CCOCC2CCO)ccc1-c1ccc(F)cc1 +474665,Cn1c(C(=O)N2CCOCC2CCO)ccc1-c1ccc(F)cc1,333.1609,[M+H]+,60.0,val,Cn1c(C(=O)N2CCOCC2CCO)ccc1-c1ccc(F)cc1 +474666,Cn1c(C(=O)N2CCOCC2CCO)ccc1-c1ccc(F)cc1,333.1609,[M+H]+,30.0,val,Cn1c(C(=O)N2CCOCC2CCO)ccc1-c1ccc(F)cc1 +474667,Cn1c(C(=O)N2CCOCC2CCO)ccc1-c1ccc(F)cc1,333.1609,[M+H]+,20.0,val,Cn1c(C(=O)N2CCOCC2CCO)ccc1-c1ccc(F)cc1 +474668,Cn1c(C(=O)N2CCOCC2CCO)ccc1-c1ccc(F)cc1,333.1609,[M+H]+,60.0,val,Cn1c(C(=O)N2CCOCC2CCO)ccc1-c1ccc(F)cc1 +474669,Cn1c(C(=O)N2CCOCC2CCO)ccc1-c1ccc(F)cc1,333.1609,[M+H]+,30.0,val,Cn1c(C(=O)N2CCOCC2CCO)ccc1-c1ccc(F)cc1 +474670,Cn1c(C(=O)N2CCOCC2CCO)ccc1-c1ccc(F)cc1,333.1609,[M+H]+,20.0,val,Cn1c(C(=O)N2CCOCC2CCO)ccc1-c1ccc(F)cc1 +474671,O=C(C1CCCOC1)N1CCC(c2noc3c2ccc(F)c3)CC1,333.1609,[M+H]+,20.0,val,O=C(C1CCCOC1)N1CCC(c2noc3cc(F)ccc23)CC1 +474672,O=C(C1CCCOC1)N1CCC(c2noc3c2ccc(F)c3)CC1,333.1609,[M+H]+,20.0,val,O=C(C1CCCOC1)N1CCC(c2noc3cc(F)ccc23)CC1 +474673,O=C(C1CCCOC1)N1CCC(c2noc3c2ccc(F)c3)CC1,333.1609,[M+H]+,60.0,val,O=C(C1CCCOC1)N1CCC(c2noc3cc(F)ccc23)CC1 +474674,O=C(C1CCCOC1)N1CCC(c2noc3c2ccc(F)c3)CC1,333.1609,[M+H]+,30.0,val,O=C(C1CCCOC1)N1CCC(c2noc3cc(F)ccc23)CC1 +474675,O=C(C1CCCOC1)N1CCC(c2noc3c2ccc(F)c3)CC1,333.1609,[M+H]+,20.0,val,O=C(C1CCCOC1)N1CCC(c2noc3cc(F)ccc23)CC1 +474676,O=C(C1CCCOC1)N1CCC(c2noc3c2ccc(F)c3)CC1,333.1609,[M+H]+,60.0,val,O=C(C1CCCOC1)N1CCC(c2noc3cc(F)ccc23)CC1 +474677,O=C(C1CCCOC1)N1CCC(c2noc3c2ccc(F)c3)CC1,333.1609,[M+H]+,30.0,val,O=C(C1CCCOC1)N1CCC(c2noc3cc(F)ccc23)CC1 +474678,O=C(C1CCCOC1)N1CCC(c2noc3c2ccc(F)c3)CC1,333.1609,[M+H]+,20.0,val,O=C(C1CCCOC1)N1CCC(c2noc3cc(F)ccc23)CC1 +474679,Cc1cc(=O)c(OCc2ccccc2F)cn1CC(=O)NC(C)C,331.14634,[M-H]-,20.0,val,Cc1cc(=O)c(OCc2ccccc2F)cn1CC(=O)NC(C)C +474680,Cc1cc(=O)c(OCc2ccccc2F)cn1CC(=O)NC(C)C,331.14634,[M-H]-,20.0,val,Cc1cc(=O)c(OCc2ccccc2F)cn1CC(=O)NC(C)C +474681,Cc1cc(=O)c(OCc2ccccc2F)cn1CC(=O)NC(C)C,331.14634,[M-H]-,60.0,val,Cc1cc(=O)c(OCc2ccccc2F)cn1CC(=O)NC(C)C +474682,Cc1cc(=O)c(OCc2ccccc2F)cn1CC(=O)NC(C)C,331.14634,[M-H]-,30.0,val,Cc1cc(=O)c(OCc2ccccc2F)cn1CC(=O)NC(C)C +474683,Cc1cc(=O)c(OCc2ccccc2F)cn1CC(=O)NC(C)C,331.14634,[M-H]-,20.0,val,Cc1cc(=O)c(OCc2ccccc2F)cn1CC(=O)NC(C)C +474684,Cc1cc(=O)c(OCc2ccccc2F)cn1CC(=O)NC(C)C,331.14634,[M-H]-,20.0,val,Cc1cc(=O)c(OCc2ccccc2F)cn1CC(=O)NC(C)C +474685,Cc1cc(=O)c(OCc2ccccc2F)cn1CC(=O)NC(C)C,331.14634,[M-H]-,30.0,val,Cc1cc(=O)c(OCc2ccccc2F)cn1CC(=O)NC(C)C +474686,Cc1cc(=O)c(OCc2ccccc2F)cn1CC(=O)NC(C)C,331.14634,[M-H]-,60.0,val,Cc1cc(=O)c(OCc2ccccc2F)cn1CC(=O)NC(C)C +474687,Cc1cc(=O)c(OCc2ccccc2F)cn1CC(=O)NC(C)C,367.12302,[M+Cl]-,20.0,val,Cc1cc(=O)c(OCc2ccccc2F)cn1CC(=O)NC(C)C +474688,Cc1cc(=O)c(OCc2ccccc2F)cn1CC(=O)NC(C)C,367.12302,[M+Cl]-,20.0,val,Cc1cc(=O)c(OCc2ccccc2F)cn1CC(=O)NC(C)C +474689,Cc1cc(=O)c(OCc2ccccc2F)cn1CC(=O)NC(C)C,367.12302,[M+Cl]-,15.0,val,Cc1cc(=O)c(OCc2ccccc2F)cn1CC(=O)NC(C)C +474690,Cc1cc(=O)c(OCc2ccccc2F)cn1CC(=O)NC(C)C,367.12302,[M+Cl]-,15.0,val,Cc1cc(=O)c(OCc2ccccc2F)cn1CC(=O)NC(C)C +474691,Cc1cc(=O)c(OCc2ccccc2F)cn1CC(=O)NC(C)C,377.15182,[M+FA]-,20.0,val,Cc1cc(=O)c(OCc2ccccc2F)cn1CC(=O)NC(C)C +474692,Cc1cc(=O)c(OCc2ccccc2F)cn1CC(=O)NC(C)C,377.15182,[M+FA]-,20.0,val,Cc1cc(=O)c(OCc2ccccc2F)cn1CC(=O)NC(C)C +474693,Cc1cc(=O)c(OCc2ccccc2F)cn1CC(=O)NC(C)C,377.15182,[M+FA]-,60.0,val,Cc1cc(=O)c(OCc2ccccc2F)cn1CC(=O)NC(C)C +474694,Cc1cc(=O)c(OCc2ccccc2F)cn1CC(=O)NC(C)C,377.15182,[M+FA]-,15.0,val,Cc1cc(=O)c(OCc2ccccc2F)cn1CC(=O)NC(C)C +474695,Cc1cc(=O)c(OCc2ccccc2F)cn1CC(=O)NC(C)C,377.15182,[M+FA]-,20.0,val,Cc1cc(=O)c(OCc2ccccc2F)cn1CC(=O)NC(C)C +474696,Cc1cc(=O)c(OCc2ccccc2F)cn1CC(=O)NC(C)C,377.15182,[M+FA]-,20.0,val,Cc1cc(=O)c(OCc2ccccc2F)cn1CC(=O)NC(C)C +474697,Cc1cc(=O)c(OCc2ccccc2F)cn1CC(=O)NC(C)C,377.15182,[M+FA]-,15.0,val,Cc1cc(=O)c(OCc2ccccc2F)cn1CC(=O)NC(C)C +474698,Cc1cc(=O)c(OCc2ccccc2F)cn1CC(=O)NC(C)C,377.15182,[M+FA]-,60.0,val,Cc1cc(=O)c(OCc2ccccc2F)cn1CC(=O)NC(C)C +474699,Cc1cc(=O)c(OCc2ccccc2F)cn1CC(=O)NC(C)C,333.1609,[M+H]+,20.0,val,Cc1cc(=O)c(OCc2ccccc2F)cn1CC(=O)NC(C)C +474700,Cc1cc(=O)c(OCc2ccccc2F)cn1CC(=O)NC(C)C,333.1609,[M+H]+,20.0,val,Cc1cc(=O)c(OCc2ccccc2F)cn1CC(=O)NC(C)C +474701,Cc1cc(=O)c(OCc2ccccc2F)cn1CC(=O)NC(C)C,333.1609,[M+H]+,30.0,val,Cc1cc(=O)c(OCc2ccccc2F)cn1CC(=O)NC(C)C +474702,Cc1cc(=O)c(OCc2ccccc2F)cn1CC(=O)NC(C)C,333.1609,[M+H]+,60.0,val,Cc1cc(=O)c(OCc2ccccc2F)cn1CC(=O)NC(C)C +474703,Cc1cc(=O)c(OCc2ccccc2F)cn1CC(=O)NC(C)C,333.1609,[M+H]+,20.0,val,Cc1cc(=O)c(OCc2ccccc2F)cn1CC(=O)NC(C)C +474704,Cc1cc(=O)c(OCc2ccccc2F)cn1CC(=O)NC(C)C,333.1609,[M+H]+,45.0,val,Cc1cc(=O)c(OCc2ccccc2F)cn1CC(=O)NC(C)C +474705,Cc1cc(=O)c(OCc2ccccc2F)cn1CC(=O)NC(C)C,333.1609,[M+H]+,60.0,val,Cc1cc(=O)c(OCc2ccccc2F)cn1CC(=O)NC(C)C +474706,Cc1cc(=O)c(OCc2ccccc2F)cn1CC(=O)NC(C)C,333.1609,[M+H]+,20.0,val,Cc1cc(=O)c(OCc2ccccc2F)cn1CC(=O)NC(C)C +474707,Cc1sc(NC(=O)c2ccccc2F)c(CN2CCCC2)c1C,333.14314,[M+H]+,20.0,val,Cc1sc(NC(=O)c2ccccc2F)c(CN2CCCC2)c1C +474708,Cc1sc(NC(=O)c2ccccc2F)c(CN2CCCC2)c1C,333.14314,[M+H]+,20.0,val,Cc1sc(NC(=O)c2ccccc2F)c(CN2CCCC2)c1C +474709,Cc1sc(NC(=O)c2ccccc2F)c(CN2CCCC2)c1C,333.14314,[M+H]+,60.0,val,Cc1sc(NC(=O)c2ccccc2F)c(CN2CCCC2)c1C +474710,Cc1sc(NC(=O)c2ccccc2F)c(CN2CCCC2)c1C,333.14314,[M+H]+,15.0,val,Cc1sc(NC(=O)c2ccccc2F)c(CN2CCCC2)c1C +474711,Cc1sc(NC(=O)c2ccccc2F)c(CN2CCCC2)c1C,333.14314,[M+H]+,20.0,val,Cc1sc(NC(=O)c2ccccc2F)c(CN2CCCC2)c1C +474712,Cn1ncc2c1nc(NCC(c1ccc(F)cc1)N1CCOCC1)[nH]c2=O,371.16373,[M-H]-,20.0,val,Cn1ncc2c(=O)[nH]c(NCC(c3ccc(F)cc3)N3CCOCC3)nc21 +474713,Cn1ncc2c1nc(NCC(c1ccc(F)cc1)N1CCOCC1)[nH]c2=O,371.16373,[M-H]-,20.0,val,Cn1ncc2c(=O)[nH]c(NCC(c3ccc(F)cc3)N3CCOCC3)nc21 +474714,Cn1ncc2c1nc(NCC(c1ccc(F)cc1)N1CCOCC1)[nH]c2=O,371.16373,[M-H]-,60.0,val,Cn1ncc2c(=O)[nH]c(NCC(c3ccc(F)cc3)N3CCOCC3)nc21 +474715,Cn1ncc2c1nc(NCC(c1ccc(F)cc1)N1CCOCC1)[nH]c2=O,371.16373,[M-H]-,30.0,val,Cn1ncc2c(=O)[nH]c(NCC(c3ccc(F)cc3)N3CCOCC3)nc21 +474716,Cn1ncc2c1nc(NCC(c1ccc(F)cc1)N1CCOCC1)[nH]c2=O,371.16373,[M-H]-,20.0,val,Cn1ncc2c(=O)[nH]c(NCC(c3ccc(F)cc3)N3CCOCC3)nc21 +474717,Cn1ncc2c1nc(NCC(c1ccc(F)cc1)N1CCOCC1)[nH]c2=O,371.16373,[M-H]-,60.0,val,Cn1ncc2c(=O)[nH]c(NCC(c3ccc(F)cc3)N3CCOCC3)nc21 +474718,Cn1ncc2c1nc(NCC(c1ccc(F)cc1)N1CCOCC1)[nH]c2=O,371.16373,[M-H]-,30.0,val,Cn1ncc2c(=O)[nH]c(NCC(c3ccc(F)cc3)N3CCOCC3)nc21 +474719,Cn1ncc2c1nc(NCC(c1ccc(F)cc1)N1CCOCC1)[nH]c2=O,371.16373,[M-H]-,20.0,val,Cn1ncc2c(=O)[nH]c(NCC(c3ccc(F)cc3)N3CCOCC3)nc21 +474720,Cn1ncc2c1nc(NCC(c1ccc(F)cc1)N1CCOCC1)[nH]c2=O,417.1692,[M+FA]-,30.0,val,Cn1ncc2c(=O)[nH]c(NCC(c3ccc(F)cc3)N3CCOCC3)nc21 +474721,Cn1ncc2c1nc(NCC(c1ccc(F)cc1)N1CCOCC1)[nH]c2=O,417.1692,[M+FA]-,30.0,val,Cn1ncc2c(=O)[nH]c(NCC(c3ccc(F)cc3)N3CCOCC3)nc21 +474722,Cn1ncc2c1nc(NCC(c1ccc(F)cc1)N1CCOCC1)[nH]c2=O,417.1692,[M+FA]-,20.0,val,Cn1ncc2c(=O)[nH]c(NCC(c3ccc(F)cc3)N3CCOCC3)nc21 +474723,Cn1ncc2c1nc(NCC(c1ccc(F)cc1)N1CCOCC1)[nH]c2=O,417.1692,[M+FA]-,30.0,val,Cn1ncc2c(=O)[nH]c(NCC(c3ccc(F)cc3)N3CCOCC3)nc21 +474724,Cn1ncc2c1nc(NCC(c1ccc(F)cc1)N1CCOCC1)[nH]c2=O,373.17828,[M+H]+,20.0,val,Cn1ncc2c(=O)[nH]c(NCC(c3ccc(F)cc3)N3CCOCC3)nc21 +474725,Cn1ncc2c1nc(NCC(c1ccc(F)cc1)N1CCOCC1)[nH]c2=O,373.17828,[M+H]+,20.0,val,Cn1ncc2c(=O)[nH]c(NCC(c3ccc(F)cc3)N3CCOCC3)nc21 +474726,Cn1ncc2c1nc(NCC(c1ccc(F)cc1)N1CCOCC1)[nH]c2=O,373.17828,[M+H]+,30.0,val,Cn1ncc2c(=O)[nH]c(NCC(c3ccc(F)cc3)N3CCOCC3)nc21 +474727,Cn1ncc2c1nc(NCC(c1ccc(F)cc1)N1CCOCC1)[nH]c2=O,373.17828,[M+H]+,60.0,val,Cn1ncc2c(=O)[nH]c(NCC(c3ccc(F)cc3)N3CCOCC3)nc21 +474728,Cn1ncc2c1nc(NCC(c1ccc(F)cc1)N1CCOCC1)[nH]c2=O,373.17828,[M+H]+,15.0,val,Cn1ncc2c(=O)[nH]c(NCC(c3ccc(F)cc3)N3CCOCC3)nc21 +474729,Cn1ncc2c1nc(NCC(c1ccc(F)cc1)N1CCOCC1)[nH]c2=O,373.17828,[M+H]+,20.0,val,Cn1ncc2c(=O)[nH]c(NCC(c3ccc(F)cc3)N3CCOCC3)nc21 +474730,Cn1ncc2c1nc(NCC(c1ccc(F)cc1)N1CCOCC1)[nH]c2=O,373.17828,[M+H]+,60.0,val,Cn1ncc2c(=O)[nH]c(NCC(c3ccc(F)cc3)N3CCOCC3)nc21 +474731,Cn1ncc2c1nc(NCC(c1ccc(F)cc1)N1CCOCC1)[nH]c2=O,373.17828,[M+H]+,20.0,val,Cn1ncc2c(=O)[nH]c(NCC(c3ccc(F)cc3)N3CCOCC3)nc21 +474732,O=C(NCC1CNC1)c1c(S(=O)(=O)N2CCc3ccccc3C2)ccs1,392.10971,[M+H]+,20.0,val,O=C(NCC1CNC1)c1sccc1S(=O)(=O)N1CCc2ccccc2C1 +474733,O=C(NCC1CNC1)c1c(S(=O)(=O)N2CCc3ccccc3C2)ccs1,392.10971,[M+H]+,20.0,val,O=C(NCC1CNC1)c1sccc1S(=O)(=O)N1CCc2ccccc2C1 +474734,O=C(NCC1CNC1)c1c(S(=O)(=O)N2CCc3ccccc3C2)ccs1,392.10971,[M+H]+,60.0,val,O=C(NCC1CNC1)c1sccc1S(=O)(=O)N1CCc2ccccc2C1 +474735,O=C(NCC1CNC1)c1c(S(=O)(=O)N2CCc3ccccc3C2)ccs1,392.10971,[M+H]+,30.0,val,O=C(NCC1CNC1)c1sccc1S(=O)(=O)N1CCc2ccccc2C1 +474736,O=C(NCC1CNC1)c1c(S(=O)(=O)N2CCc3ccccc3C2)ccs1,392.10971,[M+H]+,20.0,val,O=C(NCC1CNC1)c1sccc1S(=O)(=O)N1CCc2ccccc2C1 +474737,Cc1ccc(S(=O)(=O)N2CCCC2C(=O)Nc2nc3c(s2)CCC3)cc1,390.09516,[M-H]-,20.0,val,Cc1ccc(S(=O)(=O)N2CCCC2C(=O)Nc2nc3c(s2)CCC3)cc1 +474738,Cc1ccc(S(=O)(=O)N2CCCC2C(=O)Nc2nc3c(s2)CCC3)cc1,390.09516,[M-H]-,20.0,val,Cc1ccc(S(=O)(=O)N2CCCC2C(=O)Nc2nc3c(s2)CCC3)cc1 +474739,Cc1ccc(S(=O)(=O)N2CCCC2C(=O)Nc2nc3c(s2)CCC3)cc1,390.09516,[M-H]-,45.0,val,Cc1ccc(S(=O)(=O)N2CCCC2C(=O)Nc2nc3c(s2)CCC3)cc1 +474740,Cc1ccc(S(=O)(=O)N2CCCC2C(=O)Nc2nc3c(s2)CCC3)cc1,390.09516,[M-H]-,60.0,val,Cc1ccc(S(=O)(=O)N2CCCC2C(=O)Nc2nc3c(s2)CCC3)cc1 +474741,Cc1ccc(S(=O)(=O)N2CCCC2C(=O)Nc2nc3c(s2)CCC3)cc1,390.09516,[M-H]-,20.0,val,Cc1ccc(S(=O)(=O)N2CCCC2C(=O)Nc2nc3c(s2)CCC3)cc1 +474742,Cc1ccc(S(=O)(=O)N2CCCC2C(=O)Nc2nc3c(s2)CCC3)cc1,392.10971,[M+H]+,20.0,val,Cc1ccc(S(=O)(=O)N2CCCC2C(=O)Nc2nc3c(s2)CCC3)cc1 +474743,Cc1ccc(S(=O)(=O)N2CCCC2C(=O)Nc2nc3c(s2)CCC3)cc1,392.10971,[M+H]+,20.0,val,Cc1ccc(S(=O)(=O)N2CCCC2C(=O)Nc2nc3c(s2)CCC3)cc1 +474744,Cc1ccc(S(=O)(=O)N2CCCC2C(=O)Nc2nc3c(s2)CCC3)cc1,392.10971,[M+H]+,30.0,val,Cc1ccc(S(=O)(=O)N2CCCC2C(=O)Nc2nc3c(s2)CCC3)cc1 +474745,Cc1ccc(S(=O)(=O)N2CCCC2C(=O)Nc2nc3c(s2)CCC3)cc1,392.10971,[M+H]+,60.0,val,Cc1ccc(S(=O)(=O)N2CCCC2C(=O)Nc2nc3c(s2)CCC3)cc1 +474746,Cc1ccc(S(=O)(=O)N2CCCC2C(=O)Nc2nc3c(s2)CCC3)cc1,392.10971,[M+H]+,15.0,val,Cc1ccc(S(=O)(=O)N2CCCC2C(=O)Nc2nc3c(s2)CCC3)cc1 +474747,Cc1ccc(S(=O)(=O)N2CCCC2C(=O)Nc2nc3c(s2)CCC3)cc1,392.10971,[M+H]+,20.0,val,Cc1ccc(S(=O)(=O)N2CCCC2C(=O)Nc2nc3c(s2)CCC3)cc1 +474748,Cc1ccc(S(=O)(=O)N2CCCC2C(=O)Nc2nc3c(s2)CCC3)cc1,392.10971,[M+H]+,60.0,val,Cc1ccc(S(=O)(=O)N2CCCC2C(=O)Nc2nc3c(s2)CCC3)cc1 +474749,Cc1ccc(S(=O)(=O)N2CCCC2C(=O)Nc2nc3c(s2)CCC3)cc1,392.10971,[M+H]+,20.0,val,Cc1ccc(S(=O)(=O)N2CCCC2C(=O)Nc2nc3c(s2)CCC3)cc1 +474750,Cc1cc(CNc2ccc(C)c(C#N)n2)cc(N2CCCC2)n1,308.18697,[M+H]+,20.0,val,Cc1cc(CNc2ccc(C)c(C#N)n2)cc(N2CCCC2)n1 +474751,Cc1cc(CNc2ccc(C)c(C#N)n2)cc(N2CCCC2)n1,308.18697,[M+H]+,20.0,val,Cc1cc(CNc2ccc(C)c(C#N)n2)cc(N2CCCC2)n1 +474752,Cc1cc(CNc2ccc(C)c(C#N)n2)cc(N2CCCC2)n1,308.18697,[M+H]+,60.0,val,Cc1cc(CNc2ccc(C)c(C#N)n2)cc(N2CCCC2)n1 +474753,Cc1cc(CNc2ccc(C)c(C#N)n2)cc(N2CCCC2)n1,308.18697,[M+H]+,20.0,val,Cc1cc(CNc2ccc(C)c(C#N)n2)cc(N2CCCC2)n1 +474754,Cc1cc(CNc2ccc(C)c(C#N)n2)cc(N2CCCC2)n1,308.18697,[M+H]+,45.0,val,Cc1cc(CNc2ccc(C)c(C#N)n2)cc(N2CCCC2)n1 +474755,Cc1cc(CNc2ccc(C)c(C#N)n2)cc(N2CCCC2)n1,308.18697,[M+H]+,60.0,val,Cc1cc(CNc2ccc(C)c(C#N)n2)cc(N2CCCC2)n1 +474756,Cc1cc(CNc2ccc(C)c(C#N)n2)cc(N2CCCC2)n1,308.18697,[M+H]+,20.0,val,Cc1cc(CNc2ccc(C)c(C#N)n2)cc(N2CCCC2)n1 +474757,Cc1cc(CNc2ccc(C)c(C#N)n2)cc(N2CCCC2)n1,308.18697,[M+H]+,45.0,val,Cc1cc(CNc2ccc(C)c(C#N)n2)cc(N2CCCC2)n1 +474758,CC(C)N1CC(C)(C)N=C1C(C#N)c1cnnc2ccccc12,306.17242,[M-H]-,20.0,val,CC(C)N1CC(C)(C)N=C1C(C#N)c1cnnc2ccccc12 +474759,CC(C)N1CC(C)(C)N=C1C(C#N)c1cnnc2ccccc12,306.17242,[M-H]-,20.0,val,CC(C)N1CC(C)(C)N=C1C(C#N)c1cnnc2ccccc12 +474760,CC(C)N1CC(C)(C)N=C1C(C#N)c1cnnc2ccccc12,306.17242,[M-H]-,60.0,val,CC(C)N1CC(C)(C)N=C1C(C#N)c1cnnc2ccccc12 +474761,CC(C)N1CC(C)(C)N=C1C(C#N)c1cnnc2ccccc12,306.17242,[M-H]-,45.0,val,CC(C)N1CC(C)(C)N=C1C(C#N)c1cnnc2ccccc12 +474762,CC(C)N1CC(C)(C)N=C1C(C#N)c1cnnc2ccccc12,308.18697,[M+H]+,20.0,val,CC(C)N1CC(C)(C)N=C1C(C#N)c1cnnc2ccccc12 +474763,CC(C)N1CC(C)(C)N=C1C(C#N)c1cnnc2ccccc12,308.18697,[M+H]+,20.0,val,CC(C)N1CC(C)(C)N=C1C(C#N)c1cnnc2ccccc12 +474764,CC(C)N1CC(C)(C)N=C1C(C#N)c1cnnc2ccccc12,308.18697,[M+H]+,60.0,val,CC(C)N1CC(C)(C)N=C1C(C#N)c1cnnc2ccccc12 +474765,CC(C)N1CC(C)(C)N=C1C(C#N)c1cnnc2ccccc12,308.18697,[M+H]+,20.0,val,CC(C)N1CC(C)(C)N=C1C(C#N)c1cnnc2ccccc12 +474766,CC(C)N1CC(C)(C)N=C1C(C#N)c1cnnc2ccccc12,308.18697,[M+H]+,45.0,val,CC(C)N1CC(C)(C)N=C1C(C#N)c1cnnc2ccccc12 +474767,CC(C)N1CC(C)(C)N=C1C(C#N)c1cnnc2ccccc12,308.18697,[M+H]+,60.0,val,CC(C)N1CC(C)(C)N=C1C(C#N)c1cnnc2ccccc12 +474768,CC(C)N1CC(C)(C)N=C1C(C#N)c1cnnc2ccccc12,308.18697,[M+H]+,20.0,val,CC(C)N1CC(C)(C)N=C1C(C#N)c1cnnc2ccccc12 +474769,CC(C)N1CC(C)(C)N=C1C(C#N)c1cnnc2ccccc12,306.17242,[M-H]-,60.0,val,CC(C)N1CC(C)(C)N=C1C(C#N)c1cnnc2ccccc12 +474770,CC(C)N1CC(C)(C)N=C1C(C#N)c1cnnc2ccccc12,306.17242,[M-H]-,60.0,val,CC(C)N1CC(C)(C)N=C1C(C#N)c1cnnc2ccccc12 +474771,CC(C)N1CC(C)(C)N=C1C(C#N)c1cnnc2ccccc12,306.17242,[M-H]-,60.0,val,CC(C)N1CC(C)(C)N=C1C(C#N)c1cnnc2ccccc12 +474772,Cc1ccc(C(CNc2ncnc3ncccc23)N(C)C)cc1,306.17242,[M-H]-,20.0,val,Cc1ccc(C(CNc2ncnc3ncccc23)N(C)C)cc1 +474773,Cc1ccc(C(CNc2ncnc3ncccc23)N(C)C)cc1,306.17242,[M-H]-,20.0,val,Cc1ccc(C(CNc2ncnc3ncccc23)N(C)C)cc1 +474774,Cc1ccc(C(CNc2ncnc3ncccc23)N(C)C)cc1,306.17242,[M-H]-,30.0,val,Cc1ccc(C(CNc2ncnc3ncccc23)N(C)C)cc1 +474775,Cc1ccc(C(CNc2ncnc3ncccc23)N(C)C)cc1,306.17242,[M-H]-,20.0,val,Cc1ccc(C(CNc2ncnc3ncccc23)N(C)C)cc1 +474776,Cc1ccc(C(CNc2ncnc3ncccc23)N(C)C)cc1,306.17242,[M-H]-,20.0,val,Cc1ccc(C(CNc2ncnc3ncccc23)N(C)C)cc1 +474777,Cc1ccc(C(CNc2ncnc3ncccc23)N(C)C)cc1,306.17242,[M-H]-,30.0,val,Cc1ccc(C(CNc2ncnc3ncccc23)N(C)C)cc1 +474778,CC(C)N1CC(C)(C)N=C1C(C#N)c1cnnc2ccccc12,308.18697,[M+H]+,20.0,val,CC(C)N1CC(C)(C)N=C1C(C#N)c1cnnc2ccccc12 +474779,CC(C)N1CC(C)(C)N=C1C(C#N)c1cnnc2ccccc12,308.18697,[M+H]+,20.0,val,CC(C)N1CC(C)(C)N=C1C(C#N)c1cnnc2ccccc12 +474780,CC(C)N1CC(C)(C)N=C1C(C#N)c1cnnc2ccccc12,308.18697,[M+H]+,45.0,val,CC(C)N1CC(C)(C)N=C1C(C#N)c1cnnc2ccccc12 +474781,CC(C)N1CC(C)(C)N=C1C(C#N)c1cnnc2ccccc12,308.18697,[M+H]+,60.0,val,CC(C)N1CC(C)(C)N=C1C(C#N)c1cnnc2ccccc12 +474782,CC(C)N1CC(C)(C)N=C1C(C#N)c1cnnc2ccccc12,308.18697,[M+H]+,20.0,val,CC(C)N1CC(C)(C)N=C1C(C#N)c1cnnc2ccccc12 +474783,CC(C)N1CC(C)(C)N=C1C(C#N)c1cnnc2ccccc12,308.18697,[M+H]+,60.0,val,CC(C)N1CC(C)(C)N=C1C(C#N)c1cnnc2ccccc12 +474784,CC(C)N1CC(C)(C)N=C1C(C#N)c1cnnc2ccccc12,308.18697,[M+H]+,20.0,val,CC(C)N1CC(C)(C)N=C1C(C#N)c1cnnc2ccccc12 +474785,CC(C)N1CC(C)(C)N=C1C(C#N)c1cnnc2ccccc12,308.18697,[M+H]+,45.0,val,CC(C)N1CC(C)(C)N=C1C(C#N)c1cnnc2ccccc12 +474786,Cc1ccc(C(CNc2ncnc3ncccc23)N(C)C)cc1,308.18697,[M+H]+,20.0,val,Cc1ccc(C(CNc2ncnc3ncccc23)N(C)C)cc1 +474787,Cc1ccc(C(CNc2ncnc3ncccc23)N(C)C)cc1,308.18697,[M+H]+,20.0,val,Cc1ccc(C(CNc2ncnc3ncccc23)N(C)C)cc1 +474788,Cc1ccc(C(CNc2ncnc3ncccc23)N(C)C)cc1,308.18697,[M+H]+,60.0,val,Cc1ccc(C(CNc2ncnc3ncccc23)N(C)C)cc1 +474789,Cc1ccc(C(CNc2ncnc3ncccc23)N(C)C)cc1,308.18697,[M+H]+,15.0,val,Cc1ccc(C(CNc2ncnc3ncccc23)N(C)C)cc1 +474790,Cc1ccc(C(CNc2ncnc3ncccc23)N(C)C)cc1,308.18697,[M+H]+,20.0,val,Cc1ccc(C(CNc2ncnc3ncccc23)N(C)C)cc1 +474791,c1cnc2nc(C3CCN(CCn4cccn4)CC3)ccc2c1,308.18697,[M+H]+,20.0,val,c1cnc2nc(C3CCN(CCn4cccn4)CC3)ccc2c1 +474792,c1cnc2nc(C3CCN(CCn4cccn4)CC3)ccc2c1,308.18697,[M+H]+,20.0,val,c1cnc2nc(C3CCN(CCn4cccn4)CC3)ccc2c1 +474793,c1cnc2nc(C3CCN(CCn4cccn4)CC3)ccc2c1,308.18697,[M+H]+,45.0,val,c1cnc2nc(C3CCN(CCn4cccn4)CC3)ccc2c1 +474794,c1cnc2nc(C3CCN(CCn4cccn4)CC3)ccc2c1,308.18697,[M+H]+,60.0,val,c1cnc2nc(C3CCN(CCn4cccn4)CC3)ccc2c1 +474795,c1cnc2nc(C3CCN(CCn4cccn4)CC3)ccc2c1,308.18697,[M+H]+,20.0,val,c1cnc2nc(C3CCN(CCn4cccn4)CC3)ccc2c1 +474796,c1cnc2nc(C3CCN(CCn4cccn4)CC3)ccc2c1,308.18697,[M+H]+,20.0,val,c1cnc2nc(C3CCN(CCn4cccn4)CC3)ccc2c1 +474797,c1cnc2nc(C3CCN(CCn4cccn4)CC3)ccc2c1,308.18697,[M+H]+,60.0,val,c1cnc2nc(C3CCN(CCn4cccn4)CC3)ccc2c1 +474798,c1cnc2nc(C3CCN(CCn4cccn4)CC3)ccc2c1,308.18697,[M+H]+,45.0,val,c1cnc2nc(C3CCN(CCn4cccn4)CC3)ccc2c1 +474799,Cc1cc(N2CCCCC2C)n2nc(-c3ccccc3)nc2n1,308.18697,[M+H]+,20.0,val,Cc1cc(N2CCCCC2C)n2nc(-c3ccccc3)nc2n1 +474800,Cc1cc(N2CCCCC2C)n2nc(-c3ccccc3)nc2n1,308.18697,[M+H]+,20.0,val,Cc1cc(N2CCCCC2C)n2nc(-c3ccccc3)nc2n1 +474801,Cc1cc(N2CCCCC2C)n2nc(-c3ccccc3)nc2n1,308.18697,[M+H]+,75.0,val,Cc1cc(N2CCCCC2C)n2nc(-c3ccccc3)nc2n1 +474802,Cc1cc(N2CCCCC2C)n2nc(-c3ccccc3)nc2n1,308.18697,[M+H]+,60.0,val,Cc1cc(N2CCCCC2C)n2nc(-c3ccccc3)nc2n1 +474803,Cc1cc(N2CCCCC2C)n2nc(-c3ccccc3)nc2n1,308.18697,[M+H]+,20.0,val,Cc1cc(N2CCCCC2C)n2nc(-c3ccccc3)nc2n1 +474804,Cc1cc(N2CCCCC2C)n2nc(-c3ccccc3)nc2n1,308.18697,[M+H]+,20.0,val,Cc1cc(N2CCCCC2C)n2nc(-c3ccccc3)nc2n1 +474805,Cc1cc(N2CCCCC2C)n2nc(-c3ccccc3)nc2n1,308.18697,[M+H]+,60.0,val,Cc1cc(N2CCCCC2C)n2nc(-c3ccccc3)nc2n1 +474806,O=C(Cc1c[nH]c2c1nccc2)N[C@@H]1CC(Cn2cccn2)C[C@H]1O,338.16225,[M-H]-,20.0,val,O=C(Cc1c[nH]c2cccnc12)N[C@@H]1CC(Cn2cccn2)C[C@H]1O +474807,O=C(Cc1c[nH]c2c1nccc2)N[C@@H]1CC(Cn2cccn2)C[C@H]1O,338.16225,[M-H]-,20.0,val,O=C(Cc1c[nH]c2cccnc12)N[C@@H]1CC(Cn2cccn2)C[C@H]1O +474808,O=C(Cc1c[nH]c2c1nccc2)N[C@@H]1CC(Cn2cccn2)C[C@H]1O,338.16225,[M-H]-,60.0,val,O=C(Cc1c[nH]c2cccnc12)N[C@@H]1CC(Cn2cccn2)C[C@H]1O +474809,O=C(Cc1c[nH]c2c1nccc2)N[C@@H]1CC(Cn2cccn2)C[C@H]1O,338.16225,[M-H]-,20.0,val,O=C(Cc1c[nH]c2cccnc12)N[C@@H]1CC(Cn2cccn2)C[C@H]1O +474810,O=C(Cc1c[nH]c2c1nccc2)N[C@@H]1CC(Cn2cccn2)C[C@H]1O,338.16225,[M-H]-,45.0,val,O=C(Cc1c[nH]c2cccnc12)N[C@@H]1CC(Cn2cccn2)C[C@H]1O +474811,O=C(Cc1c[nH]c2c1nccc2)N[C@@H]1CC(Cn2cccn2)C[C@H]1O,338.16225,[M-H]-,60.0,val,O=C(Cc1c[nH]c2cccnc12)N[C@@H]1CC(Cn2cccn2)C[C@H]1O +474812,O=C(Cc1c[nH]c2c1nccc2)N[C@@H]1CC(Cn2cccn2)C[C@H]1O,338.16225,[M-H]-,20.0,val,O=C(Cc1c[nH]c2cccnc12)N[C@@H]1CC(Cn2cccn2)C[C@H]1O +474813,O=C(Cc1c[nH]c2c1nccc2)N[C@@H]1CC(Cn2cccn2)C[C@H]1O,338.16225,[M-H]-,45.0,val,O=C(Cc1c[nH]c2cccnc12)N[C@@H]1CC(Cn2cccn2)C[C@H]1O +474814,COc1c2ncnc(N[C@@H]3CC(Cn4ccnc4)C[C@H]3O)c2ccc1,338.16225,[M-H]-,20.0,val,COc1cccc2c(N[C@@H]3CC(Cn4ccnc4)C[C@H]3O)ncnc12 +474815,COc1c2ncnc(N[C@@H]3CC(Cn4ccnc4)C[C@H]3O)c2ccc1,338.16225,[M-H]-,20.0,val,COc1cccc2c(N[C@@H]3CC(Cn4ccnc4)C[C@H]3O)ncnc12 +474816,COc1c2ncnc(N[C@@H]3CC(Cn4ccnc4)C[C@H]3O)c2ccc1,338.16225,[M-H]-,60.0,val,COc1cccc2c(N[C@@H]3CC(Cn4ccnc4)C[C@H]3O)ncnc12 +474817,COc1c2ncnc(N[C@@H]3CC(Cn4ccnc4)C[C@H]3O)c2ccc1,338.16225,[M-H]-,20.0,val,COc1cccc2c(N[C@@H]3CC(Cn4ccnc4)C[C@H]3O)ncnc12 +474818,COc1c2ncnc(N[C@@H]3CC(Cn4ccnc4)C[C@H]3O)c2ccc1,338.16225,[M-H]-,45.0,val,COc1cccc2c(N[C@@H]3CC(Cn4ccnc4)C[C@H]3O)ncnc12 +474819,COc1c2ncnc(N[C@@H]3CC(Cn4ccnc4)C[C@H]3O)c2ccc1,338.16225,[M-H]-,60.0,val,COc1cccc2c(N[C@@H]3CC(Cn4ccnc4)C[C@H]3O)ncnc12 +474820,COc1c2ncnc(N[C@@H]3CC(Cn4ccnc4)C[C@H]3O)c2ccc1,338.16225,[M-H]-,20.0,val,COc1cccc2c(N[C@@H]3CC(Cn4ccnc4)C[C@H]3O)ncnc12 +474821,COc1c2ncnc(N[C@@H]3CC(Cn4ccnc4)C[C@H]3O)c2ccc1,338.16225,[M-H]-,45.0,val,COc1cccc2c(N[C@@H]3CC(Cn4ccnc4)C[C@H]3O)ncnc12 +474822,COc1c2ncnc(N[C@@H]3CC(Cn4ccnc4)C[C@H]3O)c2ccc1,374.13893,[M+Cl]-,15.0,val,COc1cccc2c(N[C@@H]3CC(Cn4ccnc4)C[C@H]3O)ncnc12 +474823,COc1c2ncnc(N[C@@H]3CC(Cn4ccnc4)C[C@H]3O)c2ccc1,374.13893,[M+Cl]-,15.0,val,COc1cccc2c(N[C@@H]3CC(Cn4ccnc4)C[C@H]3O)ncnc12 +474824,COc1c2ncnc(N[C@@H]3CC(Cn4ccnc4)C[C@H]3O)c2ccc1,374.13893,[M+Cl]-,20.0,val,COc1cccc2c(N[C@@H]3CC(Cn4ccnc4)C[C@H]3O)ncnc12 +474825,COc1c2ncnc(N[C@@H]3CC(Cn4ccnc4)C[C@H]3O)c2ccc1,374.13893,[M+Cl]-,60.0,val,COc1cccc2c(N[C@@H]3CC(Cn4ccnc4)C[C@H]3O)ncnc12 +474826,COc1c2ncnc(N[C@@H]3CC(Cn4ccnc4)C[C@H]3O)c2ccc1,374.13893,[M+Cl]-,15.0,val,COc1cccc2c(N[C@@H]3CC(Cn4ccnc4)C[C@H]3O)ncnc12 +474827,COc1ccc(C2(CNc3c4cn[nH]c4ncn3)CCOCC2)cc1,338.16225,[M-H]-,20.0,val,COc1ccc(C2(CNc3ncnc4[nH]ncc34)CCOCC2)cc1 +474828,COc1ccc(C2(CNc3c4cn[nH]c4ncn3)CCOCC2)cc1,338.16225,[M-H]-,20.0,val,COc1ccc(C2(CNc3ncnc4[nH]ncc34)CCOCC2)cc1 +474829,COc1ccc(C2(CNc3c4cn[nH]c4ncn3)CCOCC2)cc1,338.16225,[M-H]-,60.0,val,COc1ccc(C2(CNc3ncnc4[nH]ncc34)CCOCC2)cc1 +474830,COc1ccc(C2(CNc3c4cn[nH]c4ncn3)CCOCC2)cc1,338.16225,[M-H]-,20.0,val,COc1ccc(C2(CNc3ncnc4[nH]ncc34)CCOCC2)cc1 +474831,COc1ccc(C2(CNc3c4cn[nH]c4ncn3)CCOCC2)cc1,338.16225,[M-H]-,45.0,val,COc1ccc(C2(CNc3ncnc4[nH]ncc34)CCOCC2)cc1 +474832,COc1c(OC2CCCC2)cc(Nc2c3ncn(C)c3ncn2)cc1,340.1768,[M+H]+,20.0,val,COc1ccc(Nc2ncnc3c2ncn3C)cc1OC1CCCC1 +474833,COc1c(OC2CCCC2)cc(Nc2c3ncn(C)c3ncn2)cc1,340.1768,[M+H]+,20.0,val,COc1ccc(Nc2ncnc3c2ncn3C)cc1OC1CCCC1 +474834,COc1c(OC2CCCC2)cc(Nc2c3ncn(C)c3ncn2)cc1,340.1768,[M+H]+,60.0,val,COc1ccc(Nc2ncnc3c2ncn3C)cc1OC1CCCC1 +474835,COc1c(OC2CCCC2)cc(Nc2c3ncn(C)c3ncn2)cc1,340.1768,[M+H]+,30.0,val,COc1ccc(Nc2ncnc3c2ncn3C)cc1OC1CCCC1 +474836,COc1c(OC2CCCC2)cc(Nc2c3ncn(C)c3ncn2)cc1,340.1768,[M+H]+,20.0,val,COc1ccc(Nc2ncnc3c2ncn3C)cc1OC1CCCC1 +474837,COc1c(OC2CCCC2)cc(Nc2c3ncn(C)c3ncn2)cc1,340.1768,[M+H]+,60.0,val,COc1ccc(Nc2ncnc3c2ncn3C)cc1OC1CCCC1 +474838,COc1c(OC2CCCC2)cc(Nc2c3ncn(C)c3ncn2)cc1,340.1768,[M+H]+,30.0,val,COc1ccc(Nc2ncnc3c2ncn3C)cc1OC1CCCC1 +474839,COc1c(OC2CCCC2)cc(Nc2c3ncn(C)c3ncn2)cc1,340.1768,[M+H]+,20.0,val,COc1ccc(Nc2ncnc3c2ncn3C)cc1OC1CCCC1 +474840,Cn1cc(-c2ccc(C(=O)N3CCC(c4ccnn4C)CC3)o2)cn1,340.1768,[M+H]+,20.0,val,Cn1cc(-c2ccc(C(=O)N3CCC(c4ccnn4C)CC3)o2)cn1 +474841,Cn1cc(-c2ccc(C(=O)N3CCC(c4ccnn4C)CC3)o2)cn1,340.1768,[M+H]+,20.0,val,Cn1cc(-c2ccc(C(=O)N3CCC(c4ccnn4C)CC3)o2)cn1 +474842,Cn1cc(-c2ccc(C(=O)N3CCC(c4ccnn4C)CC3)o2)cn1,340.1768,[M+H]+,30.0,val,Cn1cc(-c2ccc(C(=O)N3CCC(c4ccnn4C)CC3)o2)cn1 +474843,Cn1cc(-c2ccc(C(=O)N3CCC(c4ccnn4C)CC3)o2)cn1,340.1768,[M+H]+,60.0,val,Cn1cc(-c2ccc(C(=O)N3CCC(c4ccnn4C)CC3)o2)cn1 +474844,Cn1cc(-c2ccc(C(=O)N3CCC(c4ccnn4C)CC3)o2)cn1,340.1768,[M+H]+,20.0,val,Cn1cc(-c2ccc(C(=O)N3CCC(c4ccnn4C)CC3)o2)cn1 +474845,Cn1cc(-c2ccc(C(=O)N3CCC(c4ccnn4C)CC3)o2)cn1,340.1768,[M+H]+,45.0,val,Cn1cc(-c2ccc(C(=O)N3CCC(c4ccnn4C)CC3)o2)cn1 +474846,Cn1cc(-c2ccc(C(=O)N3CCC(c4ccnn4C)CC3)o2)cn1,340.1768,[M+H]+,60.0,val,Cn1cc(-c2ccc(C(=O)N3CCC(c4ccnn4C)CC3)o2)cn1 +474847,Cn1cc(-c2ccc(C(=O)N3CCC(c4ccnn4C)CC3)o2)cn1,340.1768,[M+H]+,20.0,val,Cn1cc(-c2ccc(C(=O)N3CCC(c4ccnn4C)CC3)o2)cn1 +474848,CN1C(=O)N(c2ccnn2Cc2ccccn2)C(=O)C12CCCCC2,340.1768,[M+H]+,20.0,val,CN1C(=O)N(c2ccnn2Cc2ccccn2)C(=O)C12CCCCC2 +474849,CN1C(=O)N(c2ccnn2Cc2ccccn2)C(=O)C12CCCCC2,340.1768,[M+H]+,20.0,val,CN1C(=O)N(c2ccnn2Cc2ccccn2)C(=O)C12CCCCC2 +474850,CN1C(=O)N(c2ccnn2Cc2ccccn2)C(=O)C12CCCCC2,340.1768,[M+H]+,60.0,val,CN1C(=O)N(c2ccnn2Cc2ccccn2)C(=O)C12CCCCC2 +474851,CN1C(=O)N(c2ccnn2Cc2ccccn2)C(=O)C12CCCCC2,340.1768,[M+H]+,20.0,val,CN1C(=O)N(c2ccnn2Cc2ccccn2)C(=O)C12CCCCC2 +474852,CN1C(=O)N(c2ccnn2Cc2ccccn2)C(=O)C12CCCCC2,340.1768,[M+H]+,45.0,val,CN1C(=O)N(c2ccnn2Cc2ccccn2)C(=O)C12CCCCC2 +474853,CN1C(=O)N(c2ccnn2Cc2ccccn2)C(=O)C12CCCCC2,340.1768,[M+H]+,60.0,val,CN1C(=O)N(c2ccnn2Cc2ccccn2)C(=O)C12CCCCC2 +474854,CN1C(=O)N(c2ccnn2Cc2ccccn2)C(=O)C12CCCCC2,340.1768,[M+H]+,20.0,val,CN1C(=O)N(c2ccnn2Cc2ccccn2)C(=O)C12CCCCC2 +474855,CN1C(=O)N(c2ccnn2Cc2ccccn2)C(=O)C12CCCCC2,340.1768,[M+H]+,45.0,val,CN1C(=O)N(c2ccnn2Cc2ccccn2)C(=O)C12CCCCC2 +474856,O=C(Cc1c[nH]c2c1nccc2)N[C@@H]1CC(Cn2cccn2)C[C@H]1O,340.1768,[M+H]+,20.0,val,O=C(Cc1c[nH]c2cccnc12)N[C@@H]1CC(Cn2cccn2)C[C@H]1O +474857,O=C(Cc1c[nH]c2c1nccc2)N[C@@H]1CC(Cn2cccn2)C[C@H]1O,340.1768,[M+H]+,20.0,val,O=C(Cc1c[nH]c2cccnc12)N[C@@H]1CC(Cn2cccn2)C[C@H]1O +474858,O=C(Cc1c[nH]c2c1nccc2)N[C@@H]1CC(Cn2cccn2)C[C@H]1O,340.1768,[M+H]+,60.0,val,O=C(Cc1c[nH]c2cccnc12)N[C@@H]1CC(Cn2cccn2)C[C@H]1O +474859,O=C(Cc1c[nH]c2c1nccc2)N[C@@H]1CC(Cn2cccn2)C[C@H]1O,340.1768,[M+H]+,30.0,val,O=C(Cc1c[nH]c2cccnc12)N[C@@H]1CC(Cn2cccn2)C[C@H]1O +474860,O=C(Cc1c[nH]c2c1nccc2)N[C@@H]1CC(Cn2cccn2)C[C@H]1O,340.1768,[M+H]+,20.0,val,O=C(Cc1c[nH]c2cccnc12)N[C@@H]1CC(Cn2cccn2)C[C@H]1O +474861,O=C(Cc1c[nH]c2c1nccc2)N[C@@H]1CC(Cn2cccn2)C[C@H]1O,340.1768,[M+H]+,60.0,val,O=C(Cc1c[nH]c2cccnc12)N[C@@H]1CC(Cn2cccn2)C[C@H]1O +474862,O=C(Cc1c[nH]c2c1nccc2)N[C@@H]1CC(Cn2cccn2)C[C@H]1O,340.1768,[M+H]+,30.0,val,O=C(Cc1c[nH]c2cccnc12)N[C@@H]1CC(Cn2cccn2)C[C@H]1O +474863,O=C(Cc1c[nH]c2c1nccc2)N[C@@H]1CC(Cn2cccn2)C[C@H]1O,340.1768,[M+H]+,20.0,val,O=C(Cc1c[nH]c2cccnc12)N[C@@H]1CC(Cn2cccn2)C[C@H]1O +474864,C=CCNC(=O)CN1CCN(C(=O)c2c3ncccc3ccn2)CC1,340.1768,[M+H]+,20.0,val,C=CCNC(=O)CN1CCN(C(=O)c2nccc3cccnc23)CC1 +474865,C=CCNC(=O)CN1CCN(C(=O)c2c3ncccc3ccn2)CC1,340.1768,[M+H]+,20.0,val,C=CCNC(=O)CN1CCN(C(=O)c2nccc3cccnc23)CC1 +474866,C=CCNC(=O)CN1CCN(C(=O)c2c3ncccc3ccn2)CC1,340.1768,[M+H]+,60.0,val,C=CCNC(=O)CN1CCN(C(=O)c2nccc3cccnc23)CC1 +474867,C=CCNC(=O)CN1CCN(C(=O)c2c3ncccc3ccn2)CC1,340.1768,[M+H]+,30.0,val,C=CCNC(=O)CN1CCN(C(=O)c2nccc3cccnc23)CC1 +474868,C=CCNC(=O)CN1CCN(C(=O)c2c3ncccc3ccn2)CC1,340.1768,[M+H]+,20.0,val,C=CCNC(=O)CN1CCN(C(=O)c2nccc3cccnc23)CC1 +474869,C=CCNC(=O)CN1CCN(C(=O)c2c3ncccc3ccn2)CC1,340.1768,[M+H]+,60.0,val,C=CCNC(=O)CN1CCN(C(=O)c2nccc3cccnc23)CC1 +474870,C=CCNC(=O)CN1CCN(C(=O)c2c3ncccc3ccn2)CC1,340.1768,[M+H]+,30.0,val,C=CCNC(=O)CN1CCN(C(=O)c2nccc3cccnc23)CC1 +474871,C=CCNC(=O)CN1CCN(C(=O)c2c3ncccc3ccn2)CC1,340.1768,[M+H]+,20.0,val,C=CCNC(=O)CN1CCN(C(=O)c2nccc3cccnc23)CC1 +474872,COc1ccc(C2(CNc3c4cn[nH]c4ncn3)CCOCC2)cc1,340.1768,[M+H]+,20.0,val,COc1ccc(C2(CNc3ncnc4[nH]ncc34)CCOCC2)cc1 +474873,COc1ccc(C2(CNc3c4cn[nH]c4ncn3)CCOCC2)cc1,340.1768,[M+H]+,20.0,val,COc1ccc(C2(CNc3ncnc4[nH]ncc34)CCOCC2)cc1 +474874,COc1ccc(C2(CNc3c4cn[nH]c4ncn3)CCOCC2)cc1,340.1768,[M+H]+,30.0,val,COc1ccc(C2(CNc3ncnc4[nH]ncc34)CCOCC2)cc1 +474875,COc1ccc(C2(CNc3c4cn[nH]c4ncn3)CCOCC2)cc1,340.1768,[M+H]+,60.0,val,COc1ccc(C2(CNc3ncnc4[nH]ncc34)CCOCC2)cc1 +474876,COc1ccc(C2(CNc3c4cn[nH]c4ncn3)CCOCC2)cc1,340.1768,[M+H]+,20.0,val,COc1ccc(C2(CNc3ncnc4[nH]ncc34)CCOCC2)cc1 +474877,COc1ccc(C2(CNc3c4cn[nH]c4ncn3)CCOCC2)cc1,340.1768,[M+H]+,45.0,val,COc1ccc(C2(CNc3ncnc4[nH]ncc34)CCOCC2)cc1 +474878,COc1ccc(C2(CNc3c4cn[nH]c4ncn3)CCOCC2)cc1,340.1768,[M+H]+,60.0,val,COc1ccc(C2(CNc3ncnc4[nH]ncc34)CCOCC2)cc1 +474879,COc1ccc(C2(CNc3c4cn[nH]c4ncn3)CCOCC2)cc1,340.1768,[M+H]+,20.0,val,COc1ccc(C2(CNc3ncnc4[nH]ncc34)CCOCC2)cc1 +474880,COc1c2ncnc(N[C@@H]3CC(Cn4ccnc4)C[C@H]3O)c2ccc1,340.1768,[M+H]+,20.0,val,COc1cccc2c(N[C@@H]3CC(Cn4ccnc4)C[C@H]3O)ncnc12 +474881,COc1c2ncnc(N[C@@H]3CC(Cn4ccnc4)C[C@H]3O)c2ccc1,340.1768,[M+H]+,20.0,val,COc1cccc2c(N[C@@H]3CC(Cn4ccnc4)C[C@H]3O)ncnc12 +474882,COc1c2ncnc(N[C@@H]3CC(Cn4ccnc4)C[C@H]3O)c2ccc1,340.1768,[M+H]+,30.0,val,COc1cccc2c(N[C@@H]3CC(Cn4ccnc4)C[C@H]3O)ncnc12 +474883,COc1c2ncnc(N[C@@H]3CC(Cn4ccnc4)C[C@H]3O)c2ccc1,340.1768,[M+H]+,60.0,val,COc1cccc2c(N[C@@H]3CC(Cn4ccnc4)C[C@H]3O)ncnc12 +474884,COc1c2ncnc(N[C@@H]3CC(Cn4ccnc4)C[C@H]3O)c2ccc1,340.1768,[M+H]+,20.0,val,COc1cccc2c(N[C@@H]3CC(Cn4ccnc4)C[C@H]3O)ncnc12 +474885,COc1c2ncnc(N[C@@H]3CC(Cn4ccnc4)C[C@H]3O)c2ccc1,340.1768,[M+H]+,45.0,val,COc1cccc2c(N[C@@H]3CC(Cn4ccnc4)C[C@H]3O)ncnc12 +474886,COc1c2ncnc(N[C@@H]3CC(Cn4ccnc4)C[C@H]3O)c2ccc1,340.1768,[M+H]+,60.0,val,COc1cccc2c(N[C@@H]3CC(Cn4ccnc4)C[C@H]3O)ncnc12 +474887,COc1c2ncnc(N[C@@H]3CC(Cn4ccnc4)C[C@H]3O)c2ccc1,340.1768,[M+H]+,20.0,val,COc1cccc2c(N[C@@H]3CC(Cn4ccnc4)C[C@H]3O)ncnc12 +474888,CCCN(CC1COc2ccccc2O1)c1c2ncn(C)c2ncn1,340.1768,[M+H]+,20.0,val,CCCN(CC1COc2ccccc2O1)c1ncnc2c1ncn2C +474889,CCCN(CC1COc2ccccc2O1)c1c2ncn(C)c2ncn1,340.1768,[M+H]+,20.0,val,CCCN(CC1COc2ccccc2O1)c1ncnc2c1ncn2C +474890,CCCN(CC1COc2ccccc2O1)c1c2ncn(C)c2ncn1,340.1768,[M+H]+,60.0,val,CCCN(CC1COc2ccccc2O1)c1ncnc2c1ncn2C +474891,CCCN(CC1COc2ccccc2O1)c1c2ncn(C)c2ncn1,340.1768,[M+H]+,20.0,val,CCCN(CC1COc2ccccc2O1)c1ncnc2c1ncn2C +474892,CCCN(CC1COc2ccccc2O1)c1c2ncn(C)c2ncn1,340.1768,[M+H]+,45.0,val,CCCN(CC1COc2ccccc2O1)c1ncnc2c1ncn2C +474893,CCCN(CC1COc2ccccc2O1)c1c2ncn(C)c2ncn1,340.1768,[M+H]+,60.0,val,CCCN(CC1COc2ccccc2O1)c1ncnc2c1ncn2C +474894,CCCN(CC1COc2ccccc2O1)c1c2ncn(C)c2ncn1,340.1768,[M+H]+,20.0,val,CCCN(CC1COc2ccccc2O1)c1ncnc2c1ncn2C +474895,CCCN(CC1COc2ccccc2O1)c1c2ncn(C)c2ncn1,340.1768,[M+H]+,45.0,val,CCCN(CC1COc2ccccc2O1)c1ncnc2c1ncn2C +474896,CN(C)CCCNc1nc2c(-c3cc4c(cc3)OCO4)cnn2cc1,340.1768,[M+H]+,20.0,val,CN(C)CCCNc1ccn2ncc(-c3ccc4c(c3)OCO4)c2n1 +474897,CN(C)CCCNc1nc2c(-c3cc4c(cc3)OCO4)cnn2cc1,340.1768,[M+H]+,20.0,val,CN(C)CCCNc1ccn2ncc(-c3ccc4c(c3)OCO4)c2n1 +474898,CN(C)CCCNc1nc2c(-c3cc4c(cc3)OCO4)cnn2cc1,340.1768,[M+H]+,60.0,val,CN(C)CCCNc1ccn2ncc(-c3ccc4c(c3)OCO4)c2n1 +474899,CN(C)CCCNc1nc2c(-c3cc4c(cc3)OCO4)cnn2cc1,340.1768,[M+H]+,30.0,val,CN(C)CCCNc1ccn2ncc(-c3ccc4c(c3)OCO4)c2n1 +474900,CN(C)CCCNc1nc2c(-c3cc4c(cc3)OCO4)cnn2cc1,340.1768,[M+H]+,20.0,val,CN(C)CCCNc1ccn2ncc(-c3ccc4c(c3)OCO4)c2n1 +474901,CN(C)CCCNc1nc2c(-c3cc4c(cc3)OCO4)cnn2cc1,340.1768,[M+H]+,60.0,val,CN(C)CCCNc1ccn2ncc(-c3ccc4c(c3)OCO4)c2n1 +474902,CN(C)CCCNc1nc2c(-c3cc4c(cc3)OCO4)cnn2cc1,340.1768,[M+H]+,30.0,val,CN(C)CCCNc1ccn2ncc(-c3ccc4c(c3)OCO4)c2n1 +474903,CN(C)CCCNc1nc2c(-c3cc4c(cc3)OCO4)cnn2cc1,340.1768,[M+H]+,20.0,val,CN(C)CCCNc1ccn2ncc(-c3ccc4c(c3)OCO4)c2n1 +474904,Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O,340.1768,[M+H]+,20.0,val,Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O +474905,Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O,340.1768,[M+H]+,20.0,val,Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O +474906,Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O,340.1768,[M+H]+,60.0,val,Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O +474907,Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O,340.1768,[M+H]+,15.0,val,Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O +474908,Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O,340.1768,[M+H]+,20.0,val,Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O +474909,Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O,340.1768,[M+H]+,20.0,val,Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O +474910,Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O,340.1768,[M+H]+,20.0,val,Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O +474911,Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O,340.1768,[M+H]+,60.0,val,Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O +474912,Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O,340.1768,[M+H]+,30.0,val,Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O +474913,Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O,340.1768,[M+H]+,20.0,val,Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O +474914,Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O,340.1768,[M+H]+,60.0,val,Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O +474915,Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O,340.1768,[M+H]+,30.0,val,Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O +474916,Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O,340.1768,[M+H]+,20.0,val,Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O +474917,Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O,340.1768,[M+H]+,20.0,val,Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O +474918,Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O,340.1768,[M+H]+,20.0,val,Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O +474919,Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O,340.1768,[M+H]+,60.0,val,Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O +474920,Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O,340.1768,[M+H]+,30.0,val,Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O +474921,Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O,340.1768,[M+H]+,20.0,val,Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O +474922,Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O,340.1768,[M+H]+,60.0,val,Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O +474923,Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O,340.1768,[M+H]+,30.0,val,Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O +474924,Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O,340.1768,[M+H]+,20.0,val,Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O +474925,CCOc1nn2c(CNC(=O)CCc3cccc(C)c3)nnc2cc1,340.1768,[M+H]+,20.0,val,CCOc1ccc2nnc(CNC(=O)CCc3cccc(C)c3)n2n1 +474926,CCOc1nn2c(CNC(=O)CCc3cccc(C)c3)nnc2cc1,340.1768,[M+H]+,20.0,val,CCOc1ccc2nnc(CNC(=O)CCc3cccc(C)c3)n2n1 +474927,CCOc1nn2c(CNC(=O)CCc3cccc(C)c3)nnc2cc1,340.1768,[M+H]+,60.0,val,CCOc1ccc2nnc(CNC(=O)CCc3cccc(C)c3)n2n1 +474928,CCOc1nn2c(CNC(=O)CCc3cccc(C)c3)nnc2cc1,340.1768,[M+H]+,30.0,val,CCOc1ccc2nnc(CNC(=O)CCc3cccc(C)c3)n2n1 +474929,CCOc1nn2c(CNC(=O)CCc3cccc(C)c3)nnc2cc1,340.1768,[M+H]+,20.0,val,CCOc1ccc2nnc(CNC(=O)CCc3cccc(C)c3)n2n1 +474930,CCOc1nn2c(CNC(=O)CCc3cccc(C)c3)nnc2cc1,340.1768,[M+H]+,60.0,val,CCOc1ccc2nnc(CNC(=O)CCc3cccc(C)c3)n2n1 +474931,CCOc1nn2c(CNC(=O)CCc3cccc(C)c3)nnc2cc1,340.1768,[M+H]+,30.0,val,CCOc1ccc2nnc(CNC(=O)CCc3cccc(C)c3)n2n1 +474932,CCOc1nn2c(CNC(=O)CCc3cccc(C)c3)nnc2cc1,340.1768,[M+H]+,20.0,val,CCOc1ccc2nnc(CNC(=O)CCc3cccc(C)c3)n2n1 +474933,C/C(=N\NC(=O)c1ccn(C)n1)c1ccc(NC(=O)C2CCC2)cc1,338.16225,[M-H]-,20.0,val,C/C(=N\NC(=O)c1ccn(C)n1)c1ccc(NC(=O)C2CCC2)cc1 +474934,C/C(=N\NC(=O)c1ccn(C)n1)c1ccc(NC(=O)C2CCC2)cc1,338.16225,[M-H]-,20.0,val,C/C(=N\NC(=O)c1ccn(C)n1)c1ccc(NC(=O)C2CCC2)cc1 +474935,C/C(=N\NC(=O)c1ccn(C)n1)c1ccc(NC(=O)C2CCC2)cc1,338.16225,[M-H]-,45.0,val,C/C(=N\NC(=O)c1ccn(C)n1)c1ccc(NC(=O)C2CCC2)cc1 +474936,C/C(=N\NC(=O)c1ccn(C)n1)c1ccc(NC(=O)C2CCC2)cc1,338.16225,[M-H]-,60.0,val,C/C(=N\NC(=O)c1ccn(C)n1)c1ccc(NC(=O)C2CCC2)cc1 +474937,C/C(=N\NC(=O)c1ccn(C)n1)c1ccc(NC(=O)C2CCC2)cc1,338.16225,[M-H]-,20.0,val,C/C(=N\NC(=O)c1ccn(C)n1)c1ccc(NC(=O)C2CCC2)cc1 +474938,CCOc1cc(CNc2nnnn2C)ccc1OCc1ccccc1,338.16225,[M-H]-,20.0,val,CCOc1cc(CNc2nnnn2C)ccc1OCc1ccccc1 +474939,CCOc1cc(CNc2nnnn2C)ccc1OCc1ccccc1,338.16225,[M-H]-,20.0,val,CCOc1cc(CNc2nnnn2C)ccc1OCc1ccccc1 +474940,CCOc1cc(CNc2nnnn2C)ccc1OCc1ccccc1,338.16225,[M-H]-,15.0,val,CCOc1cc(CNc2nnnn2C)ccc1OCc1ccccc1 +474941,CCOc1cc(CNc2nnnn2C)ccc1OCc1ccccc1,338.16225,[M-H]-,60.0,val,CCOc1cc(CNc2nnnn2C)ccc1OCc1ccccc1 +474942,CCOc1cc(CNc2nnnn2C)ccc1OCc1ccccc1,338.16225,[M-H]-,30.0,val,CCOc1cc(CNc2nnnn2C)ccc1OCc1ccccc1 +474943,CCOc1cc(CNc2nnnn2C)ccc1OCc1ccccc1,338.16225,[M-H]-,20.0,val,CCOc1cc(CNc2nnnn2C)ccc1OCc1ccccc1 +474944,CCOc1cc(CNc2nnnn2C)ccc1OCc1ccccc1,338.16225,[M-H]-,20.0,val,CCOc1cc(CNc2nnnn2C)ccc1OCc1ccccc1 +474945,CCOc1cc(CNc2nnnn2C)ccc1OCc1ccccc1,338.16225,[M-H]-,60.0,val,CCOc1cc(CNc2nnnn2C)ccc1OCc1ccccc1 +474946,CCOc1cc(CNc2nnnn2C)ccc1OCc1ccccc1,374.13893,[M+Cl]-,20.0,val,CCOc1cc(CNc2nnnn2C)ccc1OCc1ccccc1 +474947,CCOc1cc(CNc2nnnn2C)ccc1OCc1ccccc1,374.13893,[M+Cl]-,60.0,val,CCOc1cc(CNc2nnnn2C)ccc1OCc1ccccc1 +474948,CCOc1cc(CNc2nnnn2C)ccc1OCc1ccccc1,374.13893,[M+Cl]-,15.0,val,CCOc1cc(CNc2nnnn2C)ccc1OCc1ccccc1 +474949,CCOc1cc(CNc2nnnn2C)ccc1OCc1ccccc1,384.16773,[M+FA]-,20.0,val,CCOc1cc(CNc2nnnn2C)ccc1OCc1ccccc1 +474950,CCOc1cc(CNc2nnnn2C)ccc1OCc1ccccc1,384.16773,[M+FA]-,20.0,val,CCOc1cc(CNc2nnnn2C)ccc1OCc1ccccc1 +474951,CCOc1cc(CNc2nnnn2C)ccc1OCc1ccccc1,384.16773,[M+FA]-,60.0,val,CCOc1cc(CNc2nnnn2C)ccc1OCc1ccccc1 +474952,CCOc1cc(CNc2nnnn2C)ccc1OCc1ccccc1,384.16773,[M+FA]-,15.0,val,CCOc1cc(CNc2nnnn2C)ccc1OCc1ccccc1 +474953,CCOc1cc(CNc2nnnn2C)ccc1OCc1ccccc1,384.16773,[M+FA]-,20.0,val,CCOc1cc(CNc2nnnn2C)ccc1OCc1ccccc1 +474954,CCOc1cc(CNc2nnnn2C)ccc1OCc1ccccc1,384.16773,[M+FA]-,15.0,val,CCOc1cc(CNc2nnnn2C)ccc1OCc1ccccc1 +474955,CCOc1cc(CNc2nnnn2C)ccc1OCc1ccccc1,384.16773,[M+FA]-,20.0,val,CCOc1cc(CNc2nnnn2C)ccc1OCc1ccccc1 +474956,CCOc1cc(CNc2nnnn2C)ccc1OCc1ccccc1,384.16773,[M+FA]-,60.0,val,CCOc1cc(CNc2nnnn2C)ccc1OCc1ccccc1 +474957,CCOc1cccc(CNc2nn[nH]n2)c1OCc1ccc(C)cc1,338.16225,[M-H]-,20.0,val,CCOc1cccc(CNc2nn[nH]n2)c1OCc1ccc(C)cc1 +474958,CCOc1cccc(CNc2nn[nH]n2)c1OCc1ccc(C)cc1,338.16225,[M-H]-,20.0,val,CCOc1cccc(CNc2nn[nH]n2)c1OCc1ccc(C)cc1 +474959,CCOc1cccc(CNc2nn[nH]n2)c1OCc1ccc(C)cc1,338.16225,[M-H]-,60.0,val,CCOc1cccc(CNc2nn[nH]n2)c1OCc1ccc(C)cc1 +474960,CCOc1cccc(CNc2nn[nH]n2)c1OCc1ccc(C)cc1,338.16225,[M-H]-,30.0,val,CCOc1cccc(CNc2nn[nH]n2)c1OCc1ccc(C)cc1 +474961,CCOc1cccc(CNc2nn[nH]n2)c1OCc1ccc(C)cc1,338.16225,[M-H]-,20.0,val,CCOc1cccc(CNc2nn[nH]n2)c1OCc1ccc(C)cc1 +474962,CCOc1cccc(CNc2nn[nH]n2)c1OCc1ccc(C)cc1,338.16225,[M-H]-,20.0,val,CCOc1cccc(CNc2nn[nH]n2)c1OCc1ccc(C)cc1 +474963,CCOc1cccc(CNc2nn[nH]n2)c1OCc1ccc(C)cc1,338.16225,[M-H]-,30.0,val,CCOc1cccc(CNc2nn[nH]n2)c1OCc1ccc(C)cc1 +474964,CCOc1cccc(CNc2nn[nH]n2)c1OCc1ccc(C)cc1,338.16225,[M-H]-,60.0,val,CCOc1cccc(CNc2nn[nH]n2)c1OCc1ccc(C)cc1 +474965,CCOc1cccc(CNc2nn[nH]n2)c1OCc1ccc(C)cc1,374.13893,[M+Cl]-,20.0,val,CCOc1cccc(CNc2nn[nH]n2)c1OCc1ccc(C)cc1 +474966,CCOc1cccc(CNc2nn[nH]n2)c1OCc1ccc(C)cc1,374.13893,[M+Cl]-,20.0,val,CCOc1cccc(CNc2nn[nH]n2)c1OCc1ccc(C)cc1 +474967,CCOc1cccc(CNc2nn[nH]n2)c1OCc1ccc(C)cc1,374.13893,[M+Cl]-,60.0,val,CCOc1cccc(CNc2nn[nH]n2)c1OCc1ccc(C)cc1 +474968,CCOc1cccc(CNc2nn[nH]n2)c1OCc1ccc(C)cc1,374.13893,[M+Cl]-,15.0,val,CCOc1cccc(CNc2nn[nH]n2)c1OCc1ccc(C)cc1 +474969,CCOc1cccc(CNc2nn[nH]n2)c1OCc1ccc(C)cc1,374.13893,[M+Cl]-,20.0,val,CCOc1cccc(CNc2nn[nH]n2)c1OCc1ccc(C)cc1 +474970,CCc1ccc(CN(C(C)=O)c2nc3nc(C)c(C)c(=O)n3[nH]2)cc1,338.16225,[M-H]-,20.0,val,CCc1ccc(CN(C(C)=O)c2nc3nc(C)c(C)c(=O)n3[nH]2)cc1 +474971,CCc1ccc(CN(C(C)=O)c2nc3nc(C)c(C)c(=O)n3[nH]2)cc1,338.16225,[M-H]-,20.0,val,CCc1ccc(CN(C(C)=O)c2nc3nc(C)c(C)c(=O)n3[nH]2)cc1 +474972,CCc1ccc(CN(C(C)=O)c2nc3nc(C)c(C)c(=O)n3[nH]2)cc1,338.16225,[M-H]-,45.0,val,CCc1ccc(CN(C(C)=O)c2nc3nc(C)c(C)c(=O)n3[nH]2)cc1 +474973,CCc1ccc(CN(C(C)=O)c2nc3nc(C)c(C)c(=O)n3[nH]2)cc1,338.16225,[M-H]-,60.0,val,CCc1ccc(CN(C(C)=O)c2nc3nc(C)c(C)c(=O)n3[nH]2)cc1 +474974,CCc1ccc(CN(C(C)=O)c2nc3nc(C)c(C)c(=O)n3[nH]2)cc1,338.16225,[M-H]-,20.0,val,CCc1ccc(CN(C(C)=O)c2nc3nc(C)c(C)c(=O)n3[nH]2)cc1 +474975,CCc1ccc(CN(C(C)=O)c2nc3nc(C)c(C)c(=O)n3[nH]2)cc1,338.16225,[M-H]-,45.0,val,CCc1ccc(CN(C(C)=O)c2nc3nc(C)c(C)c(=O)n3[nH]2)cc1 +474976,CCc1ccc(CN(C(C)=O)c2nc3nc(C)c(C)c(=O)n3[nH]2)cc1,338.16225,[M-H]-,60.0,val,CCc1ccc(CN(C(C)=O)c2nc3nc(C)c(C)c(=O)n3[nH]2)cc1 +474977,CCc1ccc(CN(C(C)=O)c2nc3nc(C)c(C)c(=O)n3[nH]2)cc1,338.16225,[M-H]-,20.0,val,CCc1ccc(CN(C(C)=O)c2nc3nc(C)c(C)c(=O)n3[nH]2)cc1 +474978,CCc1ccc(CN(C(C)=O)c2nc3nc(C)c(C)c(=O)n3[nH]2)cc1,340.1768,[M+H]+,20.0,val,CCc1ccc(CN(C(C)=O)c2nc3nc(C)c(C)c(=O)n3[nH]2)cc1 +474979,CCc1ccc(CN(C(C)=O)c2nc3nc(C)c(C)c(=O)n3[nH]2)cc1,340.1768,[M+H]+,20.0,val,CCc1ccc(CN(C(C)=O)c2nc3nc(C)c(C)c(=O)n3[nH]2)cc1 +474980,CCc1ccc(CN(C(C)=O)c2nc3nc(C)c(C)c(=O)n3[nH]2)cc1,340.1768,[M+H]+,60.0,val,CCc1ccc(CN(C(C)=O)c2nc3nc(C)c(C)c(=O)n3[nH]2)cc1 +474981,CCc1ccc(CN(C(C)=O)c2nc3nc(C)c(C)c(=O)n3[nH]2)cc1,340.1768,[M+H]+,30.0,val,CCc1ccc(CN(C(C)=O)c2nc3nc(C)c(C)c(=O)n3[nH]2)cc1 +474982,CCc1ccc(CN(C(C)=O)c2nc3nc(C)c(C)c(=O)n3[nH]2)cc1,340.1768,[M+H]+,20.0,val,CCc1ccc(CN(C(C)=O)c2nc3nc(C)c(C)c(=O)n3[nH]2)cc1 +474983,C/C(=N\NC(=O)c1ccn(C)n1)c1ccc(NC(=O)C2CCC2)cc1,340.1768,[M+H]+,20.0,val,C/C(=N\NC(=O)c1ccn(C)n1)c1ccc(NC(=O)C2CCC2)cc1 +474984,C/C(=N\NC(=O)c1ccn(C)n1)c1ccc(NC(=O)C2CCC2)cc1,340.1768,[M+H]+,20.0,val,C/C(=N\NC(=O)c1ccn(C)n1)c1ccc(NC(=O)C2CCC2)cc1 +474985,C/C(=N\NC(=O)c1ccn(C)n1)c1ccc(NC(=O)C2CCC2)cc1,340.1768,[M+H]+,60.0,val,C/C(=N\NC(=O)c1ccn(C)n1)c1ccc(NC(=O)C2CCC2)cc1 +474986,C/C(=N\NC(=O)c1ccn(C)n1)c1ccc(NC(=O)C2CCC2)cc1,340.1768,[M+H]+,30.0,val,C/C(=N\NC(=O)c1ccn(C)n1)c1ccc(NC(=O)C2CCC2)cc1 +474987,C/C(=N\NC(=O)c1ccn(C)n1)c1ccc(NC(=O)C2CCC2)cc1,340.1768,[M+H]+,20.0,val,C/C(=N\NC(=O)c1ccn(C)n1)c1ccc(NC(=O)C2CCC2)cc1 +474988,Cc1noc(CN2CCC(Cn3cnc4ccccc4c3=O)CC2)n1,340.1768,[M+H]+,20.0,val,Cc1noc(CN2CCC(Cn3cnc4ccccc4c3=O)CC2)n1 +474989,Cc1noc(CN2CCC(Cn3cnc4ccccc4c3=O)CC2)n1,340.1768,[M+H]+,20.0,val,Cc1noc(CN2CCC(Cn3cnc4ccccc4c3=O)CC2)n1 +474990,Cc1noc(CN2CCC(Cn3cnc4ccccc4c3=O)CC2)n1,340.1768,[M+H]+,60.0,val,Cc1noc(CN2CCC(Cn3cnc4ccccc4c3=O)CC2)n1 +474991,Cc1noc(CN2CCC(Cn3cnc4ccccc4c3=O)CC2)n1,340.1768,[M+H]+,15.0,val,Cc1noc(CN2CCC(Cn3cnc4ccccc4c3=O)CC2)n1 +474992,Cc1noc(CN2CCC(Cn3cnc4ccccc4c3=O)CC2)n1,340.1768,[M+H]+,20.0,val,Cc1noc(CN2CCC(Cn3cnc4ccccc4c3=O)CC2)n1 +474993,Cc1noc(CN2CCC(Cn3cnc4ccccc4c3=O)CC2)n1,340.1768,[M+H]+,20.0,val,Cc1noc(CN2CCC(Cn3cnc4ccccc4c3=O)CC2)n1 +474994,Cc1noc(CN2CCC(Cn3cnc4ccccc4c3=O)CC2)n1,340.1768,[M+H]+,15.0,val,Cc1noc(CN2CCC(Cn3cnc4ccccc4c3=O)CC2)n1 +474995,Cc1noc(CN2CCC(Cn3cnc4ccccc4c3=O)CC2)n1,340.1768,[M+H]+,60.0,val,Cc1noc(CN2CCC(Cn3cnc4ccccc4c3=O)CC2)n1 +474996,Cc1cc(C)cc(N2CC(C)Cn3c2nc2c3c(=O)[nH]c(=O)n2C)c1,321.15842,[M-H2O]+,20.0,val,Cc1cc(C)cc(N2CC(C)Cn3c2nc2c3c(=O)[nH]c(=O)n2C)c1 +474997,Cc1cc(C)cc(N2CC(C)Cn3c2nc2c3c(=O)[nH]c(=O)n2C)c1,321.15842,[M-H2O]+,20.0,val,Cc1cc(C)cc(N2CC(C)Cn3c2nc2c3c(=O)[nH]c(=O)n2C)c1 +474998,Cc1cc(C)cc(N2CC(C)Cn3c2nc2c3c(=O)[nH]c(=O)n2C)c1,321.15842,[M-H2O]+,60.0,val,Cc1cc(C)cc(N2CC(C)Cn3c2nc2c3c(=O)[nH]c(=O)n2C)c1 +474999,Cc1cc(C)cc(N2CC(C)Cn3c2nc2c3c(=O)[nH]c(=O)n2C)c1,321.15842,[M-H2O]+,15.0,val,Cc1cc(C)cc(N2CC(C)Cn3c2nc2c3c(=O)[nH]c(=O)n2C)c1 +475000,Cc1cc(C)cc(N2CC(C)Cn3c2nc2c3c(=O)[nH]c(=O)n2C)c1,321.15842,[M-H2O]+,20.0,val,Cc1cc(C)cc(N2CC(C)Cn3c2nc2c3c(=O)[nH]c(=O)n2C)c1 +475001,Cc1cc(C)cc(N2CC(C)Cn3c2nc2c3c(=O)[nH]c(=O)n2C)c1,340.1768,[M+H]+,20.0,val,Cc1cc(C)cc(N2CC(C)Cn3c2nc2c3c(=O)[nH]c(=O)n2C)c1 +475002,Cc1cc(C)cc(N2CC(C)Cn3c2nc2c3c(=O)[nH]c(=O)n2C)c1,340.1768,[M+H]+,20.0,val,Cc1cc(C)cc(N2CC(C)Cn3c2nc2c3c(=O)[nH]c(=O)n2C)c1 +475003,Cc1cc(C)cc(N2CC(C)Cn3c2nc2c3c(=O)[nH]c(=O)n2C)c1,340.1768,[M+H]+,60.0,val,Cc1cc(C)cc(N2CC(C)Cn3c2nc2c3c(=O)[nH]c(=O)n2C)c1 +475004,Cc1cc(C)cc(N2CC(C)Cn3c2nc2c3c(=O)[nH]c(=O)n2C)c1,340.1768,[M+H]+,20.0,val,Cc1cc(C)cc(N2CC(C)Cn3c2nc2c3c(=O)[nH]c(=O)n2C)c1 +475005,Cc1cc(C)cc(N2CC(C)Cn3c2nc2c3c(=O)[nH]c(=O)n2C)c1,340.1768,[M+H]+,60.0,val,Cc1cc(C)cc(N2CC(C)Cn3c2nc2c3c(=O)[nH]c(=O)n2C)c1 +475006,Cc1noc(C)c1CN1CCCCC1c1nc(-c2cccnc2)no1,340.1768,[M+H]+,20.0,val,Cc1noc(C)c1CN1CCCCC1c1nc(-c2cccnc2)no1 +475007,Cc1noc(C)c1CN1CCCCC1c1nc(-c2cccnc2)no1,340.1768,[M+H]+,20.0,val,Cc1noc(C)c1CN1CCCCC1c1nc(-c2cccnc2)no1 +475008,Cc1noc(C)c1CN1CCCCC1c1nc(-c2cccnc2)no1,340.1768,[M+H]+,60.0,val,Cc1noc(C)c1CN1CCCCC1c1nc(-c2cccnc2)no1 +475009,Cc1noc(C)c1CN1CCCCC1c1nc(-c2cccnc2)no1,340.1768,[M+H]+,15.0,val,Cc1noc(C)c1CN1CCCCC1c1nc(-c2cccnc2)no1 +475010,Cc1noc(C)c1CN1CCCCC1c1nc(-c2cccnc2)no1,340.1768,[M+H]+,20.0,val,Cc1noc(C)c1CN1CCCCC1c1nc(-c2cccnc2)no1 +475011,CCOc1cc(CNc2nnnn2C)ccc1OCc1ccccc1,340.1768,[M+H]+,20.0,val,CCOc1cc(CNc2nnnn2C)ccc1OCc1ccccc1 +475012,CCOc1cc(CNc2nnnn2C)ccc1OCc1ccccc1,340.1768,[M+H]+,20.0,val,CCOc1cc(CNc2nnnn2C)ccc1OCc1ccccc1 +475013,CCOc1cc(CNc2nnnn2C)ccc1OCc1ccccc1,340.1768,[M+H]+,60.0,val,CCOc1cc(CNc2nnnn2C)ccc1OCc1ccccc1 +475014,CCOc1cc(CNc2nnnn2C)ccc1OCc1ccccc1,340.1768,[M+H]+,15.0,val,CCOc1cc(CNc2nnnn2C)ccc1OCc1ccccc1 +475015,CCOc1cc(CNc2nnnn2C)ccc1OCc1ccccc1,340.1768,[M+H]+,20.0,val,CCOc1cc(CNc2nnnn2C)ccc1OCc1ccccc1 +475016,CCOc1cc(CNc2nnnn2C)ccc1OCc1ccccc1,340.1768,[M+H]+,60.0,val,CCOc1cc(CNc2nnnn2C)ccc1OCc1ccccc1 +475017,CCOc1cc(CNc2nnnn2C)ccc1OCc1ccccc1,340.1768,[M+H]+,20.0,val,CCOc1cc(CNc2nnnn2C)ccc1OCc1ccccc1 +475018,CCOc1cc(CNc2nnnn2C)ccc1OCc1ccccc1,340.1768,[M+H]+,15.0,val,CCOc1cc(CNc2nnnn2C)ccc1OCc1ccccc1 +475019,CCOc1cccc(CNc2nn[nH]n2)c1OCc1ccc(C)cc1,322.16624,[M+H-H2O]+,20.0,val,CCOc1cccc(CNc2nn[nH]n2)c1OCc1ccc(C)cc1 +475020,CCOc1cccc(CNc2nn[nH]n2)c1OCc1ccc(C)cc1,322.16624,[M+H-H2O]+,20.0,val,CCOc1cccc(CNc2nn[nH]n2)c1OCc1ccc(C)cc1 +475021,CCOc1cccc(CNc2nn[nH]n2)c1OCc1ccc(C)cc1,322.16624,[M+H-H2O]+,30.0,val,CCOc1cccc(CNc2nn[nH]n2)c1OCc1ccc(C)cc1 +475022,CCOc1cccc(CNc2nn[nH]n2)c1OCc1ccc(C)cc1,322.16624,[M+H-H2O]+,60.0,val,CCOc1cccc(CNc2nn[nH]n2)c1OCc1ccc(C)cc1 +475023,CCOc1cccc(CNc2nn[nH]n2)c1OCc1ccc(C)cc1,322.16624,[M+H-H2O]+,15.0,val,CCOc1cccc(CNc2nn[nH]n2)c1OCc1ccc(C)cc1 +475024,CCOc1cccc(CNc2nn[nH]n2)c1OCc1ccc(C)cc1,322.16624,[M+H-H2O]+,20.0,val,CCOc1cccc(CNc2nn[nH]n2)c1OCc1ccc(C)cc1 +475025,CCOc1cccc(CNc2nn[nH]n2)c1OCc1ccc(C)cc1,322.16624,[M+H-H2O]+,20.0,val,CCOc1cccc(CNc2nn[nH]n2)c1OCc1ccc(C)cc1 +475026,CCOc1cccc(CNc2nn[nH]n2)c1OCc1ccc(C)cc1,322.16624,[M+H-H2O]+,60.0,val,CCOc1cccc(CNc2nn[nH]n2)c1OCc1ccc(C)cc1 +475027,CCOc1cccc(CNc2nn[nH]n2)c1OCc1ccc(C)cc1,340.1768,[M+H]+,20.0,val,CCOc1cccc(CNc2nn[nH]n2)c1OCc1ccc(C)cc1 +475028,CCOc1cccc(CNc2nn[nH]n2)c1OCc1ccc(C)cc1,340.1768,[M+H]+,20.0,val,CCOc1cccc(CNc2nn[nH]n2)c1OCc1ccc(C)cc1 +475029,CCOc1cccc(CNc2nn[nH]n2)c1OCc1ccc(C)cc1,340.1768,[M+H]+,60.0,val,CCOc1cccc(CNc2nn[nH]n2)c1OCc1ccc(C)cc1 +475030,CCOc1cccc(CNc2nn[nH]n2)c1OCc1ccc(C)cc1,340.1768,[M+H]+,15.0,val,CCOc1cccc(CNc2nn[nH]n2)c1OCc1ccc(C)cc1 +475031,CCOc1cccc(CNc2nn[nH]n2)c1OCc1ccc(C)cc1,340.1768,[M+H]+,20.0,val,CCOc1cccc(CNc2nn[nH]n2)c1OCc1ccc(C)cc1 +475032,CCOc1cccc(CNc2nn[nH]n2)c1OCc1ccc(C)cc1,340.1768,[M+H]+,60.0,val,CCOc1cccc(CNc2nn[nH]n2)c1OCc1ccc(C)cc1 +475033,CCOc1cccc(CNc2nn[nH]n2)c1OCc1ccc(C)cc1,340.1768,[M+H]+,20.0,val,CCOc1cccc(CNc2nn[nH]n2)c1OCc1ccc(C)cc1 +475034,CCOc1cccc(CNc2nn[nH]n2)c1OCc1ccc(C)cc1,340.1768,[M+H]+,15.0,val,CCOc1cccc(CNc2nn[nH]n2)c1OCc1ccc(C)cc1 +475035,CCOc1ccc2nc(Nc3nc(=O)c(CC)c(C)[nH]3)nc(C)c2c1,340.1768,[M+H]+,20.0,val,CCOc1ccc2nc(Nc3nc(=O)c(CC)c(C)[nH]3)nc(C)c2c1 +475036,CCOc1ccc2nc(Nc3nc(=O)c(CC)c(C)[nH]3)nc(C)c2c1,340.1768,[M+H]+,20.0,val,CCOc1ccc2nc(Nc3nc(=O)c(CC)c(C)[nH]3)nc(C)c2c1 +475037,CCOc1ccc2nc(Nc3nc(=O)c(CC)c(C)[nH]3)nc(C)c2c1,340.1768,[M+H]+,60.0,val,CCOc1ccc2nc(Nc3nc(=O)c(CC)c(C)[nH]3)nc(C)c2c1 +475038,CCOc1ccc2nc(Nc3nc(=O)c(CC)c(C)[nH]3)nc(C)c2c1,340.1768,[M+H]+,20.0,val,CCOc1ccc2nc(Nc3nc(=O)c(CC)c(C)[nH]3)nc(C)c2c1 +475039,CCOc1ccc2nc(Nc3nc(=O)c(CC)c(C)[nH]3)nc(C)c2c1,340.1768,[M+H]+,60.0,val,CCOc1ccc2nc(Nc3nc(=O)c(CC)c(C)[nH]3)nc(C)c2c1 +475040,CCOc1ccc2nc(Nc3nc(=O)c(CC)c(C)[nH]3)nc(C)c2c1,340.1768,[M+H]+,20.0,val,CCOc1ccc2nc(Nc3nc(=O)c(CC)c(C)[nH]3)nc(C)c2c1 +475041,Cc1noc(C)c1CN1CCCC(c2nc(-c3ccncc3)no2)C1,340.1768,[M+H]+,20.0,val,Cc1noc(C)c1CN1CCCC(c2nc(-c3ccncc3)no2)C1 +475042,Cc1noc(C)c1CN1CCCC(c2nc(-c3ccncc3)no2)C1,340.1768,[M+H]+,20.0,val,Cc1noc(C)c1CN1CCCC(c2nc(-c3ccncc3)no2)C1 +475043,Cc1noc(C)c1CN1CCCC(c2nc(-c3ccncc3)no2)C1,340.1768,[M+H]+,60.0,val,Cc1noc(C)c1CN1CCCC(c2nc(-c3ccncc3)no2)C1 +475044,Cc1noc(C)c1CN1CCCC(c2nc(-c3ccncc3)no2)C1,340.1768,[M+H]+,30.0,val,Cc1noc(C)c1CN1CCCC(c2nc(-c3ccncc3)no2)C1 +475045,Cc1noc(C)c1CN1CCCC(c2nc(-c3ccncc3)no2)C1,340.1768,[M+H]+,20.0,val,Cc1noc(C)c1CN1CCCC(c2nc(-c3ccncc3)no2)C1 +475046,Cc1noc(C)c1CN1CCCC(c2nc(-c3ccncc3)no2)C1,340.1768,[M+H]+,30.0,val,Cc1noc(C)c1CN1CCCC(c2nc(-c3ccncc3)no2)C1 +475047,Cc1noc(C)c1CN1CCCC(c2nc(-c3ccncc3)no2)C1,340.1768,[M+H]+,20.0,val,Cc1noc(C)c1CN1CCCC(c2nc(-c3ccncc3)no2)C1 +475048,Cc1noc(C)c1CN1CCCC(c2nc(-c3ccncc3)no2)C1,340.1768,[M+H]+,60.0,val,Cc1noc(C)c1CN1CCCC(c2nc(-c3ccncc3)no2)C1 +475049,CCn1cccc1-c1noc(CNC(=O)c2ccc(N(C)C)cc2)n1,340.1768,[M+H]+,20.0,val,CCn1cccc1-c1noc(CNC(=O)c2ccc(N(C)C)cc2)n1 +475050,CCn1cccc1-c1noc(CNC(=O)c2ccc(N(C)C)cc2)n1,340.1768,[M+H]+,20.0,val,CCn1cccc1-c1noc(CNC(=O)c2ccc(N(C)C)cc2)n1 +475051,CCn1cccc1-c1noc(CNC(=O)c2ccc(N(C)C)cc2)n1,340.1768,[M+H]+,60.0,val,CCn1cccc1-c1noc(CNC(=O)c2ccc(N(C)C)cc2)n1 +475052,CCn1cccc1-c1noc(CNC(=O)c2ccc(N(C)C)cc2)n1,340.1768,[M+H]+,15.0,val,CCn1cccc1-c1noc(CNC(=O)c2ccc(N(C)C)cc2)n1 +475053,CCn1cccc1-c1noc(CNC(=O)c2ccc(N(C)C)cc2)n1,340.1768,[M+H]+,20.0,val,CCn1cccc1-c1noc(CNC(=O)c2ccc(N(C)C)cc2)n1 +475054,Cc1noc(C2CCN(C(=O)Nc3cc4c(cc3)OC(C)C(=O)N4)CC2)n1,370.15208,[M-H]-,20.0,val,Cc1noc(C2CCN(C(=O)Nc3ccc4c(c3)NC(=O)C(C)O4)CC2)n1 +475055,Cc1noc(C2CCN(C(=O)Nc3cc4c(cc3)OC(C)C(=O)N4)CC2)n1,370.15208,[M-H]-,20.0,val,Cc1noc(C2CCN(C(=O)Nc3ccc4c(c3)NC(=O)C(C)O4)CC2)n1 +475056,Cc1noc(C2CCN(C(=O)Nc3cc4c(cc3)OC(C)C(=O)N4)CC2)n1,370.15208,[M-H]-,60.0,val,Cc1noc(C2CCN(C(=O)Nc3ccc4c(c3)NC(=O)C(C)O4)CC2)n1 +475057,Cc1noc(C2CCN(C(=O)Nc3cc4c(cc3)OC(C)C(=O)N4)CC2)n1,370.15208,[M-H]-,20.0,val,Cc1noc(C2CCN(C(=O)Nc3ccc4c(c3)NC(=O)C(C)O4)CC2)n1 +475058,Cc1noc(C2CCN(C(=O)Nc3cc4c(cc3)OC(C)C(=O)N4)CC2)n1,370.15208,[M-H]-,45.0,val,Cc1noc(C2CCN(C(=O)Nc3ccc4c(c3)NC(=O)C(C)O4)CC2)n1 +475059,Cc1noc(C2CCN(C(=O)Nc3cc4c(cc3)OC(C)C(=O)N4)CC2)n1,370.15208,[M-H]-,60.0,val,Cc1noc(C2CCN(C(=O)Nc3ccc4c(c3)NC(=O)C(C)O4)CC2)n1 +475060,Cc1noc(C2CCN(C(=O)Nc3cc4c(cc3)OC(C)C(=O)N4)CC2)n1,370.15208,[M-H]-,20.0,val,Cc1noc(C2CCN(C(=O)Nc3ccc4c(c3)NC(=O)C(C)O4)CC2)n1 +475061,Cc1noc(C2CCN(C(=O)Nc3cc4c(cc3)OC(C)C(=O)N4)CC2)n1,370.15208,[M-H]-,45.0,val,Cc1noc(C2CCN(C(=O)Nc3ccc4c(c3)NC(=O)C(C)O4)CC2)n1 +475062,Cc1noc(C2CCN(C(=O)Nc3cc4c(cc3)OC(C)C(=O)N4)CC2)n1,416.15756,[M+FA]-,20.0,val,Cc1noc(C2CCN(C(=O)Nc3ccc4c(c3)NC(=O)C(C)O4)CC2)n1 +475063,Cc1noc(C2CCN(C(=O)Nc3cc4c(cc3)OC(C)C(=O)N4)CC2)n1,416.15756,[M+FA]-,20.0,val,Cc1noc(C2CCN(C(=O)Nc3ccc4c(c3)NC(=O)C(C)O4)CC2)n1 +475064,Cc1noc(C2CCN(C(=O)Nc3cc4c(cc3)OC(C)C(=O)N4)CC2)n1,416.15756,[M+FA]-,60.0,val,Cc1noc(C2CCN(C(=O)Nc3ccc4c(c3)NC(=O)C(C)O4)CC2)n1 +475065,Cc1noc(C2CCN(C(=O)Nc3cc4c(cc3)OC(C)C(=O)N4)CC2)n1,416.15756,[M+FA]-,15.0,val,Cc1noc(C2CCN(C(=O)Nc3ccc4c(c3)NC(=O)C(C)O4)CC2)n1 +475066,Cc1noc(C2CCN(C(=O)Nc3cc4c(cc3)OC(C)C(=O)N4)CC2)n1,416.15756,[M+FA]-,20.0,val,Cc1noc(C2CCN(C(=O)Nc3ccc4c(c3)NC(=O)C(C)O4)CC2)n1 +475067,O=C(NCC(=O)N1CCC(Cn2ccnn2)CC1)c1cc2c(cc1)OCO2,370.15208,[M-H]-,20.0,val,O=C(NCC(=O)N1CCC(Cn2ccnn2)CC1)c1ccc2c(c1)OCO2 +475068,O=C(NCC(=O)N1CCC(Cn2ccnn2)CC1)c1cc2c(cc1)OCO2,370.15208,[M-H]-,30.0,val,O=C(NCC(=O)N1CCC(Cn2ccnn2)CC1)c1ccc2c(c1)OCO2 +475069,O=C(NCC(=O)N1CCC(Cn2ccnn2)CC1)c1cc2c(cc1)OCO2,416.15756,[M+FA]-,20.0,val,O=C(NCC(=O)N1CCC(Cn2ccnn2)CC1)c1ccc2c(c1)OCO2 +475070,O=C(NCC(=O)N1CCC(Cn2ccnn2)CC1)c1cc2c(cc1)OCO2,416.15756,[M+FA]-,20.0,val,O=C(NCC(=O)N1CCC(Cn2ccnn2)CC1)c1ccc2c(c1)OCO2 +475071,O=C(NCC(=O)N1CCC(Cn2ccnn2)CC1)c1cc2c(cc1)OCO2,416.15756,[M+FA]-,60.0,val,O=C(NCC(=O)N1CCC(Cn2ccnn2)CC1)c1ccc2c(c1)OCO2 +475072,O=C(NCC(=O)N1CCC(Cn2ccnn2)CC1)c1cc2c(cc1)OCO2,416.15756,[M+FA]-,15.0,val,O=C(NCC(=O)N1CCC(Cn2ccnn2)CC1)c1ccc2c(c1)OCO2 +475073,O=C(NCC(=O)N1CCC(Cn2ccnn2)CC1)c1cc2c(cc1)OCO2,416.15756,[M+FA]-,20.0,val,O=C(NCC(=O)N1CCC(Cn2ccnn2)CC1)c1ccc2c(c1)OCO2 +475074,O=C(NCC(=O)N1CCC(Cn2ccnn2)CC1)c1cc2c(cc1)OCO2,372.16663,[M+H]+,20.0,val,O=C(NCC(=O)N1CCC(Cn2ccnn2)CC1)c1ccc2c(c1)OCO2 +475075,O=C(NCC(=O)N1CCC(Cn2ccnn2)CC1)c1cc2c(cc1)OCO2,372.16663,[M+H]+,20.0,val,O=C(NCC(=O)N1CCC(Cn2ccnn2)CC1)c1ccc2c(c1)OCO2 +475076,O=C(NCC(=O)N1CCC(Cn2ccnn2)CC1)c1cc2c(cc1)OCO2,372.16663,[M+H]+,60.0,val,O=C(NCC(=O)N1CCC(Cn2ccnn2)CC1)c1ccc2c(c1)OCO2 +475077,O=C(NCC(=O)N1CCC(Cn2ccnn2)CC1)c1cc2c(cc1)OCO2,372.16663,[M+H]+,15.0,val,O=C(NCC(=O)N1CCC(Cn2ccnn2)CC1)c1ccc2c(c1)OCO2 +475078,O=C(NCC(=O)N1CCC(Cn2ccnn2)CC1)c1cc2c(cc1)OCO2,372.16663,[M+H]+,20.0,val,O=C(NCC(=O)N1CCC(Cn2ccnn2)CC1)c1ccc2c(c1)OCO2 +475079,Cc1noc(C2CCN(C(=O)Nc3cc4c(cc3)OC(C)C(=O)N4)CC2)n1,372.16663,[M+H]+,20.0,val,Cc1noc(C2CCN(C(=O)Nc3ccc4c(c3)NC(=O)C(C)O4)CC2)n1 +475080,Cc1noc(C2CCN(C(=O)Nc3cc4c(cc3)OC(C)C(=O)N4)CC2)n1,372.16663,[M+H]+,20.0,val,Cc1noc(C2CCN(C(=O)Nc3ccc4c(c3)NC(=O)C(C)O4)CC2)n1 +475081,Cc1noc(C2CCN(C(=O)Nc3cc4c(cc3)OC(C)C(=O)N4)CC2)n1,372.16663,[M+H]+,60.0,val,Cc1noc(C2CCN(C(=O)Nc3ccc4c(c3)NC(=O)C(C)O4)CC2)n1 +475082,Cc1noc(C2CCN(C(=O)Nc3cc4c(cc3)OC(C)C(=O)N4)CC2)n1,372.16663,[M+H]+,15.0,val,Cc1noc(C2CCN(C(=O)Nc3ccc4c(c3)NC(=O)C(C)O4)CC2)n1 +475083,Cc1noc(C2CCN(C(=O)Nc3cc4c(cc3)OC(C)C(=O)N4)CC2)n1,372.16663,[M+H]+,20.0,val,Cc1noc(C2CCN(C(=O)Nc3ccc4c(c3)NC(=O)C(C)O4)CC2)n1 +475084,OC[C@H]1O[C@@H](n2cnc3c(NCCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O,416.15756,[M+FA]-,20.0,val,OC[C@H]1O[C@@H](n2cnc3c(NCCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O +475085,OC[C@H]1O[C@@H](n2cnc3c(NCCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O,416.15756,[M+FA]-,20.0,val,OC[C@H]1O[C@@H](n2cnc3c(NCCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O +475086,OC[C@H]1O[C@@H](n2cnc3c(NCCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O,416.15756,[M+FA]-,60.0,val,OC[C@H]1O[C@@H](n2cnc3c(NCCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O +475087,OC[C@H]1O[C@@H](n2cnc3c(NCCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O,416.15756,[M+FA]-,15.0,val,OC[C@H]1O[C@@H](n2cnc3c(NCCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O +475088,OC[C@H]1O[C@@H](n2cnc3c(NCCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O,416.15756,[M+FA]-,20.0,val,OC[C@H]1O[C@@H](n2cnc3c(NCCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O +475089,OC[C@H]1O[C@@H](n2cnc3c(NCCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O,372.16663,[M+H]+,20.0,val,OC[C@H]1O[C@@H](n2cnc3c(NCCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O +475090,OC[C@H]1O[C@@H](n2cnc3c(NCCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O,372.16663,[M+H]+,20.0,val,OC[C@H]1O[C@@H](n2cnc3c(NCCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O +475091,OC[C@H]1O[C@@H](n2cnc3c(NCCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O,372.16663,[M+H]+,60.0,val,OC[C@H]1O[C@@H](n2cnc3c(NCCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O +475092,OC[C@H]1O[C@@H](n2cnc3c(NCCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O,372.16663,[M+H]+,30.0,val,OC[C@H]1O[C@@H](n2cnc3c(NCCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O +475093,OC[C@H]1O[C@@H](n2cnc3c(NCCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O,372.16663,[M+H]+,20.0,val,OC[C@H]1O[C@@H](n2cnc3c(NCCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O +475094,CCN1C(=O)COc2c1ccc(-c1noc(C(=O)N3CCN(C)CC3)n1)c2,372.16663,[M+H]+,20.0,val,CCN1C(=O)COc2cc(-c3noc(C(=O)N4CCN(C)CC4)n3)ccc21 +475095,CCN1C(=O)COc2c1ccc(-c1noc(C(=O)N3CCN(C)CC3)n1)c2,372.16663,[M+H]+,20.0,val,CCN1C(=O)COc2cc(-c3noc(C(=O)N4CCN(C)CC4)n3)ccc21 +475096,CCN1C(=O)COc2c1ccc(-c1noc(C(=O)N3CCN(C)CC3)n1)c2,372.16663,[M+H]+,60.0,val,CCN1C(=O)COc2cc(-c3noc(C(=O)N4CCN(C)CC4)n3)ccc21 +475097,CCN1C(=O)COc2c1ccc(-c1noc(C(=O)N3CCN(C)CC3)n1)c2,372.16663,[M+H]+,30.0,val,CCN1C(=O)COc2cc(-c3noc(C(=O)N4CCN(C)CC4)n3)ccc21 +475098,CCN1C(=O)COc2c1ccc(-c1noc(C(=O)N3CCN(C)CC3)n1)c2,372.16663,[M+H]+,20.0,val,CCN1C(=O)COc2cc(-c3noc(C(=O)N4CCN(C)CC4)n3)ccc21 +475099,CCSc1nnc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)sc(=O)n4C)CC2)s1,498.04036,[M-H]-,20.0,val,CCSc1nnc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)sc(=O)n4C)CC2)s1 +475100,CCSc1nnc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)sc(=O)n4C)CC2)s1,498.04036,[M-H]-,20.0,val,CCSc1nnc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)sc(=O)n4C)CC2)s1 +475101,CCSc1nnc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)sc(=O)n4C)CC2)s1,498.04036,[M-H]-,45.0,val,CCSc1nnc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)sc(=O)n4C)CC2)s1 +475102,CCSc1nnc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)sc(=O)n4C)CC2)s1,498.04036,[M-H]-,60.0,val,CCSc1nnc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)sc(=O)n4C)CC2)s1 +475103,CCSc1nnc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)sc(=O)n4C)CC2)s1,498.04036,[M-H]-,20.0,val,CCSc1nnc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)sc(=O)n4C)CC2)s1 +475104,CCSc1nnc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)sc(=O)n4C)CC2)s1,498.04036,[M-H]-,60.0,val,CCSc1nnc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)sc(=O)n4C)CC2)s1 +475105,CCSc1nnc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)sc(=O)n4C)CC2)s1,498.04036,[M-H]-,45.0,val,CCSc1nnc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)sc(=O)n4C)CC2)s1 +475106,CCSc1nnc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)sc(=O)n4C)CC2)s1,498.04036,[M-H]-,20.0,val,CCSc1nnc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)sc(=O)n4C)CC2)s1 +475107,CCSc1nnc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)sc(=O)n4C)CC2)s1,500.05491,[M+H]+,20.0,val,CCSc1nnc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)sc(=O)n4C)CC2)s1 +475108,CCSc1nnc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)sc(=O)n4C)CC2)s1,500.05491,[M+H]+,20.0,val,CCSc1nnc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)sc(=O)n4C)CC2)s1 +475109,CCSc1nnc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)sc(=O)n4C)CC2)s1,500.05491,[M+H]+,60.0,val,CCSc1nnc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)sc(=O)n4C)CC2)s1 +475110,CCSc1nnc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)sc(=O)n4C)CC2)s1,500.05491,[M+H]+,30.0,val,CCSc1nnc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)sc(=O)n4C)CC2)s1 +475111,CCSc1nnc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)sc(=O)n4C)CC2)s1,500.05491,[M+H]+,20.0,val,CCSc1nnc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)sc(=O)n4C)CC2)s1 +475112,CC1CN=C2C=C(N3CCN(S(=O)(=O)Cc4cc(Cl)ccc4)CC3)N=CN21,408.12555,[M+H]+,20.0,val,CC1CN=C2C=C(N3CCN(S(=O)(=O)Cc4cccc(Cl)c4)CC3)N=CN21 +475113,CC1CN=C2C=C(N3CCN(S(=O)(=O)Cc4cc(Cl)ccc4)CC3)N=CN21,408.12555,[M+H]+,20.0,val,CC1CN=C2C=C(N3CCN(S(=O)(=O)Cc4cccc(Cl)c4)CC3)N=CN21 +475114,CC1CN=C2C=C(N3CCN(S(=O)(=O)Cc4cc(Cl)ccc4)CC3)N=CN21,408.12555,[M+H]+,60.0,val,CC1CN=C2C=C(N3CCN(S(=O)(=O)Cc4cccc(Cl)c4)CC3)N=CN21 +475115,CC1CN=C2C=C(N3CCN(S(=O)(=O)Cc4cc(Cl)ccc4)CC3)N=CN21,408.12555,[M+H]+,20.0,val,CC1CN=C2C=C(N3CCN(S(=O)(=O)Cc4cccc(Cl)c4)CC3)N=CN21 +475116,CC1CN=C2C=C(N3CCN(S(=O)(=O)Cc4cc(Cl)ccc4)CC3)N=CN21,408.12555,[M+H]+,45.0,val,CC1CN=C2C=C(N3CCN(S(=O)(=O)Cc4cccc(Cl)c4)CC3)N=CN21 +475117,Cc1nc2ccnn2c(N(C)C2CN(c3nc(C(C)C)c(F)c(=O)[nH]3)C2)c1,370.17971,[M-H]-,20.0,val,Cc1cc(N(C)C2CN(c3nc(C(C)C)c(F)c(=O)[nH]3)C2)n2nccc2n1 +475118,Cc1nc2ccnn2c(N(C)C2CN(c3nc(C(C)C)c(F)c(=O)[nH]3)C2)c1,370.17971,[M-H]-,20.0,val,Cc1cc(N(C)C2CN(c3nc(C(C)C)c(F)c(=O)[nH]3)C2)n2nccc2n1 +475119,Cc1nc2ccnn2c(N(C)C2CN(c3nc(C(C)C)c(F)c(=O)[nH]3)C2)c1,370.17971,[M-H]-,60.0,val,Cc1cc(N(C)C2CN(c3nc(C(C)C)c(F)c(=O)[nH]3)C2)n2nccc2n1 +475120,Cc1nc2ccnn2c(N(C)C2CN(c3nc(C(C)C)c(F)c(=O)[nH]3)C2)c1,370.17971,[M-H]-,30.0,val,Cc1cc(N(C)C2CN(c3nc(C(C)C)c(F)c(=O)[nH]3)C2)n2nccc2n1 +475121,Cc1nc2ccnn2c(N(C)C2CN(c3nc(C(C)C)c(F)c(=O)[nH]3)C2)c1,370.17971,[M-H]-,20.0,val,Cc1cc(N(C)C2CN(c3nc(C(C)C)c(F)c(=O)[nH]3)C2)n2nccc2n1 +475122,Cc1nc2ccnn2c(N(C)C2CN(c3nc(C(C)C)c(F)c(=O)[nH]3)C2)c1,372.19426,[M+H]+,20.0,val,Cc1cc(N(C)C2CN(c3nc(C(C)C)c(F)c(=O)[nH]3)C2)n2nccc2n1 +475123,Cc1nc2ccnn2c(N(C)C2CN(c3nc(C(C)C)c(F)c(=O)[nH]3)C2)c1,372.19426,[M+H]+,20.0,val,Cc1cc(N(C)C2CN(c3nc(C(C)C)c(F)c(=O)[nH]3)C2)n2nccc2n1 +475124,Cc1nc2ccnn2c(N(C)C2CN(c3nc(C(C)C)c(F)c(=O)[nH]3)C2)c1,372.19426,[M+H]+,60.0,val,Cc1cc(N(C)C2CN(c3nc(C(C)C)c(F)c(=O)[nH]3)C2)n2nccc2n1 +475125,Cc1nc2ccnn2c(N(C)C2CN(c3nc(C(C)C)c(F)c(=O)[nH]3)C2)c1,372.19426,[M+H]+,20.0,val,Cc1cc(N(C)C2CN(c3nc(C(C)C)c(F)c(=O)[nH]3)C2)n2nccc2n1 +475126,Cc1nc2ccnn2c(N(C)C2CN(c3nc(C(C)C)c(F)c(=O)[nH]3)C2)c1,372.19426,[M+H]+,45.0,val,Cc1cc(N(C)C2CN(c3nc(C(C)C)c(F)c(=O)[nH]3)C2)n2nccc2n1 +475127,CNCCCN1c2ccccc2CCc2ccccc21,267.18557,[M+H]+,20.0,val,CNCCCN1c2ccccc2CCc2ccccc21 +475128,CNCCCN1c2ccccc2CCc2ccccc21,267.18557,[M+H]+,20.0,val,CNCCCN1c2ccccc2CCc2ccccc21 +475129,CNCCCN1c2ccccc2CCc2ccccc21,267.18557,[M+H]+,60.0,val,CNCCCN1c2ccccc2CCc2ccccc21 +475130,CNCCCN1c2ccccc2CCc2ccccc21,267.18557,[M+H]+,30.0,val,CNCCCN1c2ccccc2CCc2ccccc21 +475131,CNCCCN1c2ccccc2CCc2ccccc21,267.18557,[M+H]+,20.0,val,CNCCCN1c2ccccc2CCc2ccccc21 +475132,CNCCCN1c2ccccc2CCc2ccccc21,267.18557,[M+H]+,20.0,val,CNCCCN1c2ccccc2CCc2ccccc21 +475133,CNCCCN1c2ccccc2CCc2ccccc21,267.18557,[M+H]+,20.0,val,CNCCCN1c2ccccc2CCc2ccccc21 +475134,CNCCCN1c2ccccc2CCc2ccccc21,267.18557,[M+H]+,60.0,val,CNCCCN1c2ccccc2CCc2ccccc21 +475135,CNCCCN1c2ccccc2CCc2ccccc21,267.18557,[M+H]+,30.0,val,CNCCCN1c2ccccc2CCc2ccccc21 +475136,CNCCCN1c2ccccc2CCc2ccccc21,267.18557,[M+H]+,20.0,val,CNCCCN1c2ccccc2CCc2ccccc21 +475137,CNCCCN1c2ccccc2CCc2ccccc21,267.18557,[M+H]+,60.0,val,CNCCCN1c2ccccc2CCc2ccccc21 +475138,CNCCCN1c2ccccc2CCc2ccccc21,267.18557,[M+H]+,30.0,val,CNCCCN1c2ccccc2CCc2ccccc21 +475139,CNCCCN1c2ccccc2CCc2ccccc21,267.18557,[M+H]+,20.0,val,CNCCCN1c2ccccc2CCc2ccccc21 +475140,CCOc1ccccc1C(=O)NCCN1CCc2c(ccs2)C1,331.14747,[M+H]+,20.0,val,CCOc1ccccc1C(=O)NCCN1CCc2sccc2C1 +475141,CCOc1ccccc1C(=O)NCCN1CCc2c(ccs2)C1,331.14747,[M+H]+,20.0,val,CCOc1ccccc1C(=O)NCCN1CCc2sccc2C1 +475142,CCOc1ccccc1C(=O)NCCN1CCc2c(ccs2)C1,331.14747,[M+H]+,60.0,val,CCOc1ccccc1C(=O)NCCN1CCc2sccc2C1 +475143,CCOc1ccccc1C(=O)NCCN1CCc2c(ccs2)C1,331.14747,[M+H]+,30.0,val,CCOc1ccccc1C(=O)NCCN1CCc2sccc2C1 +475144,CCOc1ccccc1C(=O)NCCN1CCc2c(ccs2)C1,331.14747,[M+H]+,20.0,val,CCOc1ccccc1C(=O)NCCN1CCc2sccc2C1 +475145,CCOc1ccccc1C(=O)NCCN1CCc2c(ccs2)C1,331.14747,[M+H]+,60.0,val,CCOc1ccccc1C(=O)NCCN1CCc2sccc2C1 +475146,CCOc1ccccc1C(=O)NCCN1CCc2c(ccs2)C1,331.14747,[M+H]+,30.0,val,CCOc1ccccc1C(=O)NCCN1CCc2sccc2C1 +475147,CCOc1ccccc1C(=O)NCCN1CCc2c(ccs2)C1,331.14747,[M+H]+,20.0,val,CCOc1ccccc1C(=O)NCCN1CCc2sccc2C1 +475148,Cc1cc(OCC(=O)N(C)C2CCCc3c2sc(C)n3)ccc1,331.14747,[M+H]+,20.0,val,Cc1cccc(OCC(=O)N(C)C2CCCc3nc(C)sc32)c1 +475149,Cc1cc(OCC(=O)N(C)C2CCCc3c2sc(C)n3)ccc1,331.14747,[M+H]+,20.0,val,Cc1cccc(OCC(=O)N(C)C2CCCc3nc(C)sc32)c1 +475150,Cc1cc(OCC(=O)N(C)C2CCCc3c2sc(C)n3)ccc1,331.14747,[M+H]+,60.0,val,Cc1cccc(OCC(=O)N(C)C2CCCc3nc(C)sc32)c1 +475151,Cc1cc(OCC(=O)N(C)C2CCCc3c2sc(C)n3)ccc1,331.14747,[M+H]+,20.0,val,Cc1cccc(OCC(=O)N(C)C2CCCc3nc(C)sc32)c1 +475152,Cc1cc(OCC(=O)N(C)C2CCCc3c2sc(C)n3)ccc1,331.14747,[M+H]+,45.0,val,Cc1cccc(OCC(=O)N(C)C2CCCc3nc(C)sc32)c1 +475153,Cc1cc(OCC(=O)N(C)C2CCCc3c2sc(C)n3)ccc1,331.14747,[M+H]+,60.0,val,Cc1cccc(OCC(=O)N(C)C2CCCc3nc(C)sc32)c1 +475154,Cc1cc(OCC(=O)N(C)C2CCCc3c2sc(C)n3)ccc1,331.14747,[M+H]+,20.0,val,Cc1cccc(OCC(=O)N(C)C2CCCc3nc(C)sc32)c1 +475155,Cc1cc(OCC(=O)N(C)C2CCCc3c2sc(C)n3)ccc1,331.14747,[M+H]+,45.0,val,Cc1cccc(OCC(=O)N(C)C2CCCc3nc(C)sc32)c1 +475156,COc1cccc(N(C)C(=S)Oc2cccc(C(C)(C)C)c2)n1,331.14747,[M+H]+,20.0,val,COc1cccc(N(C)C(=S)Oc2cccc(C(C)(C)C)c2)n1 +475157,COc1cccc(N(C)C(=S)Oc2cccc(C(C)(C)C)c2)n1,331.14747,[M+H]+,20.0,val,COc1cccc(N(C)C(=S)Oc2cccc(C(C)(C)C)c2)n1 +475158,COc1cccc(N(C)C(=S)Oc2cccc(C(C)(C)C)c2)n1,331.14747,[M+H]+,60.0,val,COc1cccc(N(C)C(=S)Oc2cccc(C(C)(C)C)c2)n1 +475159,COc1cccc(N(C)C(=S)Oc2cccc(C(C)(C)C)c2)n1,331.14747,[M+H]+,30.0,val,COc1cccc(N(C)C(=S)Oc2cccc(C(C)(C)C)c2)n1 +475160,COc1cccc(N(C)C(=S)Oc2cccc(C(C)(C)C)c2)n1,331.14747,[M+H]+,20.0,val,COc1cccc(N(C)C(=S)Oc2cccc(C(C)(C)C)c2)n1 +475161,COc1cccc(N(C)C(=S)Oc2cccc(C(C)(C)C)c2)n1,331.14747,[M+H]+,60.0,val,COc1cccc(N(C)C(=S)Oc2cccc(C(C)(C)C)c2)n1 +475162,COc1cccc(N(C)C(=S)Oc2cccc(C(C)(C)C)c2)n1,331.14747,[M+H]+,30.0,val,COc1cccc(N(C)C(=S)Oc2cccc(C(C)(C)C)c2)n1 +475163,COc1cccc(N(C)C(=S)Oc2cccc(C(C)(C)C)c2)n1,331.14747,[M+H]+,20.0,val,COc1cccc(N(C)C(=S)Oc2cccc(C(C)(C)C)c2)n1 +475164,CCCC1CC(C)(c2csc(Nc3ccc(C)cc3)n2)OC1=O,331.14747,[M+H]+,20.0,val,CCCC1CC(C)(c2csc(Nc3ccc(C)cc3)n2)OC1=O +475165,CCCC1CC(C)(c2csc(Nc3ccc(C)cc3)n2)OC1=O,331.14747,[M+H]+,20.0,val,CCCC1CC(C)(c2csc(Nc3ccc(C)cc3)n2)OC1=O +475166,CCCC1CC(C)(c2csc(Nc3ccc(C)cc3)n2)OC1=O,331.14747,[M+H]+,60.0,val,CCCC1CC(C)(c2csc(Nc3ccc(C)cc3)n2)OC1=O +475167,CCCC1CC(C)(c2csc(Nc3ccc(C)cc3)n2)OC1=O,331.14747,[M+H]+,30.0,val,CCCC1CC(C)(c2csc(Nc3ccc(C)cc3)n2)OC1=O +475168,CCCC1CC(C)(c2csc(Nc3ccc(C)cc3)n2)OC1=O,331.14747,[M+H]+,20.0,val,CCCC1CC(C)(c2csc(Nc3ccc(C)cc3)n2)OC1=O +475169,CCCC1CC(C)(c2csc(Nc3ccc(C)cc3)n2)OC1=O,331.14747,[M+H]+,60.0,val,CCCC1CC(C)(c2csc(Nc3ccc(C)cc3)n2)OC1=O +475170,CCCC1CC(C)(c2csc(Nc3ccc(C)cc3)n2)OC1=O,331.14747,[M+H]+,30.0,val,CCCC1CC(C)(c2csc(Nc3ccc(C)cc3)n2)OC1=O +475171,CCCC1CC(C)(c2csc(Nc3ccc(C)cc3)n2)OC1=O,331.14747,[M+H]+,20.0,val,CCCC1CC(C)(c2csc(Nc3ccc(C)cc3)n2)OC1=O +475172,CCOC(=O)C(C#N)(CCN(C)C)c1csc2c1cc(C)cc2,331.14747,[M+H]+,20.0,val,CCOC(=O)C(C#N)(CCN(C)C)c1csc2ccc(C)cc12 +475173,CCOC(=O)C(C#N)(CCN(C)C)c1csc2c1cc(C)cc2,331.14747,[M+H]+,20.0,val,CCOC(=O)C(C#N)(CCN(C)C)c1csc2ccc(C)cc12 +475174,CCOC(=O)C(C#N)(CCN(C)C)c1csc2c1cc(C)cc2,331.14747,[M+H]+,60.0,val,CCOC(=O)C(C#N)(CCN(C)C)c1csc2ccc(C)cc12 +475175,CCOC(=O)C(C#N)(CCN(C)C)c1csc2c1cc(C)cc2,331.14747,[M+H]+,30.0,val,CCOC(=O)C(C#N)(CCN(C)C)c1csc2ccc(C)cc12 +475176,CCOC(=O)C(C#N)(CCN(C)C)c1csc2c1cc(C)cc2,331.14747,[M+H]+,20.0,val,CCOC(=O)C(C#N)(CCN(C)C)c1csc2ccc(C)cc12 +475177,CCOC(=O)C(C#N)(CCN(C)C)c1csc2c1cc(C)cc2,331.14747,[M+H]+,60.0,val,CCOC(=O)C(C#N)(CCN(C)C)c1csc2ccc(C)cc12 +475178,CCOC(=O)C(C#N)(CCN(C)C)c1csc2c1cc(C)cc2,331.14747,[M+H]+,30.0,val,CCOC(=O)C(C#N)(CCN(C)C)c1csc2ccc(C)cc12 +475179,CCOC(=O)C(C#N)(CCN(C)C)c1csc2c1cc(C)cc2,331.14747,[M+H]+,20.0,val,CCOC(=O)C(C#N)(CCN(C)C)c1csc2ccc(C)cc12 +475180,CCCCOc1cccc(/C=N/NC(=O)c2csc(C)c2C)c1,329.13292,[M-H]-,20.0,val,CCCCOc1cccc(/C=N/NC(=O)c2csc(C)c2C)c1 +475181,CCCCOc1cccc(/C=N/NC(=O)c2csc(C)c2C)c1,329.13292,[M-H]-,20.0,val,CCCCOc1cccc(/C=N/NC(=O)c2csc(C)c2C)c1 +475182,CCCCOc1cccc(/C=N/NC(=O)c2csc(C)c2C)c1,329.13292,[M-H]-,45.0,val,CCCCOc1cccc(/C=N/NC(=O)c2csc(C)c2C)c1 +475183,CCCCOc1cccc(/C=N/NC(=O)c2csc(C)c2C)c1,329.13292,[M-H]-,60.0,val,CCCCOc1cccc(/C=N/NC(=O)c2csc(C)c2C)c1 +475184,CCCCOc1cccc(/C=N/NC(=O)c2csc(C)c2C)c1,329.13292,[M-H]-,20.0,val,CCCCOc1cccc(/C=N/NC(=O)c2csc(C)c2C)c1 +475185,CN(C)c1cccc(C(=O)NCC2(O)CCCc3sccc32)c1,329.13292,[M-H]-,20.0,val,CN(C)c1cccc(C(=O)NCC2(O)CCCc3sccc32)c1 +475186,CN(C)c1cccc(C(=O)NCC2(O)CCCc3sccc32)c1,329.13292,[M-H]-,20.0,val,CN(C)c1cccc(C(=O)NCC2(O)CCCc3sccc32)c1 +475187,CN(C)c1cccc(C(=O)NCC2(O)CCCc3sccc32)c1,329.13292,[M-H]-,60.0,val,CN(C)c1cccc(C(=O)NCC2(O)CCCc3sccc32)c1 +475188,CN(C)c1cccc(C(=O)NCC2(O)CCCc3sccc32)c1,329.13292,[M-H]-,30.0,val,CN(C)c1cccc(C(=O)NCC2(O)CCCc3sccc32)c1 +475189,CN(C)c1cccc(C(=O)NCC2(O)CCCc3sccc32)c1,329.13292,[M-H]-,20.0,val,CN(C)c1cccc(C(=O)NCC2(O)CCCc3sccc32)c1 +475190,CN(C)c1cccc(C(=O)NCC2(O)CCCc3sccc32)c1,375.1384,[M+FA]-,20.0,val,CN(C)c1cccc(C(=O)NCC2(O)CCCc3sccc32)c1 +475191,CN(C)c1cccc(C(=O)NCC2(O)CCCc3sccc32)c1,375.1384,[M+FA]-,20.0,val,CN(C)c1cccc(C(=O)NCC2(O)CCCc3sccc32)c1 +475192,CN(C)c1cccc(C(=O)NCC2(O)CCCc3sccc32)c1,375.1384,[M+FA]-,60.0,val,CN(C)c1cccc(C(=O)NCC2(O)CCCc3sccc32)c1 +475193,CN(C)c1cccc(C(=O)NCC2(O)CCCc3sccc32)c1,375.1384,[M+FA]-,15.0,val,CN(C)c1cccc(C(=O)NCC2(O)CCCc3sccc32)c1 +475194,CN(C)c1cccc(C(=O)NCC2(O)CCCc3sccc32)c1,375.1384,[M+FA]-,20.0,val,CN(C)c1cccc(C(=O)NCC2(O)CCCc3sccc32)c1 +475195,Cc1c(Cc2ccccc2)sc(NC(=O)C(C)(C)C)c1C(N)=O,329.13292,[M-H]-,20.0,val,Cc1c(Cc2ccccc2)sc(NC(=O)C(C)(C)C)c1C(N)=O +475196,Cc1c(Cc2ccccc2)sc(NC(=O)C(C)(C)C)c1C(N)=O,329.13292,[M-H]-,20.0,val,Cc1c(Cc2ccccc2)sc(NC(=O)C(C)(C)C)c1C(N)=O +475197,Cc1c(Cc2ccccc2)sc(NC(=O)C(C)(C)C)c1C(N)=O,329.13292,[M-H]-,45.0,val,Cc1c(Cc2ccccc2)sc(NC(=O)C(C)(C)C)c1C(N)=O +475198,Cc1c(Cc2ccccc2)sc(NC(=O)C(C)(C)C)c1C(N)=O,329.13292,[M-H]-,60.0,val,Cc1c(Cc2ccccc2)sc(NC(=O)C(C)(C)C)c1C(N)=O +475199,Cc1c(Cc2ccccc2)sc(NC(=O)C(C)(C)C)c1C(N)=O,329.13292,[M-H]-,20.0,val,Cc1c(Cc2ccccc2)sc(NC(=O)C(C)(C)C)c1C(N)=O +475200,Cc1c(Cc2ccccc2)sc(NC(=O)C(C)(C)C)c1C(N)=O,329.13292,[M-H]-,20.0,val,Cc1c(Cc2ccccc2)sc(NC(=O)C(C)(C)C)c1C(N)=O +475201,Cc1c(Cc2ccccc2)sc(NC(=O)C(C)(C)C)c1C(N)=O,329.13292,[M-H]-,45.0,val,Cc1c(Cc2ccccc2)sc(NC(=O)C(C)(C)C)c1C(N)=O +475202,Cc1c(Cc2ccccc2)sc(NC(=O)C(C)(C)C)c1C(N)=O,329.13292,[M-H]-,60.0,val,Cc1c(Cc2ccccc2)sc(NC(=O)C(C)(C)C)c1C(N)=O +475203,Cc1ccccc1NC(=O)NCC1(c2cccs2)CCOCC1,329.13292,[M-H]-,20.0,val,Cc1ccccc1NC(=O)NCC1(c2cccs2)CCOCC1 +475204,Cc1ccccc1NC(=O)NCC1(c2cccs2)CCOCC1,329.13292,[M-H]-,20.0,val,Cc1ccccc1NC(=O)NCC1(c2cccs2)CCOCC1 +475205,Cc1ccccc1NC(=O)NCC1(c2cccs2)CCOCC1,329.13292,[M-H]-,60.0,val,Cc1ccccc1NC(=O)NCC1(c2cccs2)CCOCC1 +475206,Cc1ccccc1NC(=O)NCC1(c2cccs2)CCOCC1,329.13292,[M-H]-,30.0,val,Cc1ccccc1NC(=O)NCC1(c2cccs2)CCOCC1 +475207,Cc1ccccc1NC(=O)NCC1(c2cccs2)CCOCC1,329.13292,[M-H]-,20.0,val,Cc1ccccc1NC(=O)NCC1(c2cccs2)CCOCC1 +475208,Cc1ccccc1NC(=O)NCC1(c2cccs2)CCOCC1,329.13292,[M-H]-,30.0,val,Cc1ccccc1NC(=O)NCC1(c2cccs2)CCOCC1 +475209,Cc1ccccc1NC(=O)NCC1(c2cccs2)CCOCC1,329.13292,[M-H]-,20.0,val,Cc1ccccc1NC(=O)NCC1(c2cccs2)CCOCC1 +475210,Cc1ccccc1NC(=O)NCC1(c2cccs2)CCOCC1,329.13292,[M-H]-,60.0,val,Cc1ccccc1NC(=O)NCC1(c2cccs2)CCOCC1 +475211,Cc1ccccc1NC(=O)NCC1(c2cccs2)CCOCC1,365.1096,[M+Cl]-,15.0,val,Cc1ccccc1NC(=O)NCC1(c2cccs2)CCOCC1 +475212,Cc1ccccc1NC(=O)NCC1(c2cccs2)CCOCC1,365.1096,[M+Cl]-,20.0,val,Cc1ccccc1NC(=O)NCC1(c2cccs2)CCOCC1 +475213,Cc1ccccc1NC(=O)NCC1(c2cccs2)CCOCC1,365.1096,[M+Cl]-,60.0,val,Cc1ccccc1NC(=O)NCC1(c2cccs2)CCOCC1 +475214,Cc1ccccc1NC(=O)NCC1(c2cccs2)CCOCC1,365.1096,[M+Cl]-,15.0,val,Cc1ccccc1NC(=O)NCC1(c2cccs2)CCOCC1 +475215,Cc1ccccc1NC(=O)NCC1(c2cccs2)CCOCC1,365.1096,[M+Cl]-,15.0,val,Cc1ccccc1NC(=O)NCC1(c2cccs2)CCOCC1 +475216,Cc1ccccc1NC(=O)NCC1(c2cccs2)CCOCC1,365.1096,[M+Cl]-,60.0,val,Cc1ccccc1NC(=O)NCC1(c2cccs2)CCOCC1 +475217,Cc1ccccc1NC(=O)NCC1(c2cccs2)CCOCC1,365.1096,[M+Cl]-,20.0,val,Cc1ccccc1NC(=O)NCC1(c2cccs2)CCOCC1 +475218,Cc1ccccc1NC(=O)NCC1(c2cccs2)CCOCC1,375.1384,[M+FA]-,20.0,val,Cc1ccccc1NC(=O)NCC1(c2cccs2)CCOCC1 +475219,Cc1ccccc1NC(=O)NCC1(c2cccs2)CCOCC1,375.1384,[M+FA]-,20.0,val,Cc1ccccc1NC(=O)NCC1(c2cccs2)CCOCC1 +475220,Cc1ccccc1NC(=O)NCC1(c2cccs2)CCOCC1,375.1384,[M+FA]-,60.0,val,Cc1ccccc1NC(=O)NCC1(c2cccs2)CCOCC1 +475221,Cc1ccccc1NC(=O)NCC1(c2cccs2)CCOCC1,375.1384,[M+FA]-,15.0,val,Cc1ccccc1NC(=O)NCC1(c2cccs2)CCOCC1 +475222,Cc1ccccc1NC(=O)NCC1(c2cccs2)CCOCC1,375.1384,[M+FA]-,20.0,val,Cc1ccccc1NC(=O)NCC1(c2cccs2)CCOCC1 +475223,Cc1ccccc1NC(=O)NCC1(c2cccs2)CCOCC1,375.1384,[M+FA]-,15.0,val,Cc1ccccc1NC(=O)NCC1(c2cccs2)CCOCC1 +475224,Cc1ccccc1NC(=O)NCC1(c2cccs2)CCOCC1,375.1384,[M+FA]-,20.0,val,Cc1ccccc1NC(=O)NCC1(c2cccs2)CCOCC1 +475225,Cc1ccccc1NC(=O)NCC1(c2cccs2)CCOCC1,375.1384,[M+FA]-,60.0,val,Cc1ccccc1NC(=O)NCC1(c2cccs2)CCOCC1 +475226,CC(C)(C)C1CCc2c(sc3c2C(=O)NC(c2ccco2)N3)C1,331.14747,[M+H]+,20.0,val,CC(C)(C)C1CCc2c(sc3c2C(=O)NC(c2ccco2)N3)C1 +475227,CC(C)(C)C1CCc2c(sc3c2C(=O)NC(c2ccco2)N3)C1,331.14747,[M+H]+,20.0,val,CC(C)(C)C1CCc2c(sc3c2C(=O)NC(c2ccco2)N3)C1 +475228,CC(C)(C)C1CCc2c(sc3c2C(=O)NC(c2ccco2)N3)C1,331.14747,[M+H]+,60.0,val,CC(C)(C)C1CCc2c(sc3c2C(=O)NC(c2ccco2)N3)C1 +475229,CC(C)(C)C1CCc2c(sc3c2C(=O)NC(c2ccco2)N3)C1,331.14747,[M+H]+,30.0,val,CC(C)(C)C1CCc2c(sc3c2C(=O)NC(c2ccco2)N3)C1 +475230,CC(C)(C)C1CCc2c(sc3c2C(=O)NC(c2ccco2)N3)C1,331.14747,[M+H]+,20.0,val,CC(C)(C)C1CCc2c(sc3c2C(=O)NC(c2ccco2)N3)C1 +475231,Cc1ccccc1NC(=O)NCC1(c2cccs2)CCOCC1,331.14747,[M+H]+,20.0,val,Cc1ccccc1NC(=O)NCC1(c2cccs2)CCOCC1 +475232,Cc1ccccc1NC(=O)NCC1(c2cccs2)CCOCC1,331.14747,[M+H]+,20.0,val,Cc1ccccc1NC(=O)NCC1(c2cccs2)CCOCC1 +475233,Cc1ccccc1NC(=O)NCC1(c2cccs2)CCOCC1,331.14747,[M+H]+,60.0,val,Cc1ccccc1NC(=O)NCC1(c2cccs2)CCOCC1 +475234,Cc1ccccc1NC(=O)NCC1(c2cccs2)CCOCC1,331.14747,[M+H]+,30.0,val,Cc1ccccc1NC(=O)NCC1(c2cccs2)CCOCC1 +475235,Cc1ccccc1NC(=O)NCC1(c2cccs2)CCOCC1,331.14747,[M+H]+,20.0,val,Cc1ccccc1NC(=O)NCC1(c2cccs2)CCOCC1 +475236,Cc1ccccc1NC(=O)NCC1(c2cccs2)CCOCC1,331.14747,[M+H]+,20.0,val,Cc1ccccc1NC(=O)NCC1(c2cccs2)CCOCC1 +475237,Cc1ccccc1NC(=O)NCC1(c2cccs2)CCOCC1,331.14747,[M+H]+,30.0,val,Cc1ccccc1NC(=O)NCC1(c2cccs2)CCOCC1 +475238,Cc1ccccc1NC(=O)NCC1(c2cccs2)CCOCC1,331.14747,[M+H]+,60.0,val,Cc1ccccc1NC(=O)NCC1(c2cccs2)CCOCC1 +475239,Cc1c(Cc2ccccc2)sc(NC(=O)C(C)(C)C)c1C(N)=O,331.14747,[M+H]+,20.0,val,Cc1c(Cc2ccccc2)sc(NC(=O)C(C)(C)C)c1C(N)=O +475240,Cc1c(Cc2ccccc2)sc(NC(=O)C(C)(C)C)c1C(N)=O,331.14747,[M+H]+,20.0,val,Cc1c(Cc2ccccc2)sc(NC(=O)C(C)(C)C)c1C(N)=O +475241,Cc1c(Cc2ccccc2)sc(NC(=O)C(C)(C)C)c1C(N)=O,331.14747,[M+H]+,60.0,val,Cc1c(Cc2ccccc2)sc(NC(=O)C(C)(C)C)c1C(N)=O +475242,Cc1c(Cc2ccccc2)sc(NC(=O)C(C)(C)C)c1C(N)=O,331.14747,[M+H]+,30.0,val,Cc1c(Cc2ccccc2)sc(NC(=O)C(C)(C)C)c1C(N)=O +475243,Cc1c(Cc2ccccc2)sc(NC(=O)C(C)(C)C)c1C(N)=O,331.14747,[M+H]+,20.0,val,Cc1c(Cc2ccccc2)sc(NC(=O)C(C)(C)C)c1C(N)=O +475244,CC1CN(Cc2ccc(NC(=O)c3cccs3)cc2)CC(C)O1,331.14747,[M+H]+,20.0,val,CC1CN(Cc2ccc(NC(=O)c3cccs3)cc2)CC(C)O1 +475245,CC1CN(Cc2ccc(NC(=O)c3cccs3)cc2)CC(C)O1,331.14747,[M+H]+,20.0,val,CC1CN(Cc2ccc(NC(=O)c3cccs3)cc2)CC(C)O1 +475246,CC1CN(Cc2ccc(NC(=O)c3cccs3)cc2)CC(C)O1,331.14747,[M+H]+,15.0,val,CC1CN(Cc2ccc(NC(=O)c3cccs3)cc2)CC(C)O1 +475247,CC1CN(Cc2ccc(NC(=O)c3cccs3)cc2)CC(C)O1,331.14747,[M+H]+,60.0,val,CC1CN(Cc2ccc(NC(=O)c3cccs3)cc2)CC(C)O1 +475248,CC1CN(Cc2ccc(NC(=O)c3cccs3)cc2)CC(C)O1,331.14747,[M+H]+,30.0,val,CC1CN(Cc2ccc(NC(=O)c3cccs3)cc2)CC(C)O1 +475249,CC1CN(Cc2ccc(NC(=O)c3cccs3)cc2)CC(C)O1,331.14747,[M+H]+,20.0,val,CC1CN(Cc2ccc(NC(=O)c3cccs3)cc2)CC(C)O1 +475250,CC1CN(Cc2ccc(NC(=O)c3cccs3)cc2)CC(C)O1,331.14747,[M+H]+,60.0,val,CC1CN(Cc2ccc(NC(=O)c3cccs3)cc2)CC(C)O1 +475251,CC1CN(Cc2ccc(NC(=O)c3cccs3)cc2)CC(C)O1,331.14747,[M+H]+,20.0,val,CC1CN(Cc2ccc(NC(=O)c3cccs3)cc2)CC(C)O1 +475252,CCCCOc1cccc(/C=N/NC(=O)c2csc(C)c2C)c1,331.14747,[M+H]+,20.0,val,CCCCOc1cccc(/C=N/NC(=O)c2csc(C)c2C)c1 +475253,CCCCOc1cccc(/C=N/NC(=O)c2csc(C)c2C)c1,331.14747,[M+H]+,20.0,val,CCCCOc1cccc(/C=N/NC(=O)c2csc(C)c2C)c1 +475254,CCCCOc1cccc(/C=N/NC(=O)c2csc(C)c2C)c1,331.14747,[M+H]+,60.0,val,CCCCOc1cccc(/C=N/NC(=O)c2csc(C)c2C)c1 +475255,CCCCOc1cccc(/C=N/NC(=O)c2csc(C)c2C)c1,331.14747,[M+H]+,30.0,val,CCCCOc1cccc(/C=N/NC(=O)c2csc(C)c2C)c1 +475256,CCCCOc1cccc(/C=N/NC(=O)c2csc(C)c2C)c1,331.14747,[M+H]+,20.0,val,CCCCOc1cccc(/C=N/NC(=O)c2csc(C)c2C)c1 +475257,CCCCOc1cccc(/C=N/NC(=O)c2csc(C)c2C)c1,331.14747,[M+H]+,30.0,val,CCCCOc1cccc(/C=N/NC(=O)c2csc(C)c2C)c1 +475258,CCCCOc1cccc(/C=N/NC(=O)c2csc(C)c2C)c1,331.14747,[M+H]+,60.0,val,CCCCOc1cccc(/C=N/NC(=O)c2csc(C)c2C)c1 +475259,CCCCOc1cccc(/C=N/NC(=O)c2csc(C)c2C)c1,331.14747,[M+H]+,20.0,val,CCCCOc1cccc(/C=N/NC(=O)c2csc(C)c2C)c1 +475260,O=C(NCc1nc(C2CCCCC2)cs1)OCc1ccccc1,331.14747,[M+H]+,20.0,val,O=C(NCc1nc(C2CCCCC2)cs1)OCc1ccccc1 +475261,O=C(NCc1nc(C2CCCCC2)cs1)OCc1ccccc1,331.14747,[M+H]+,20.0,val,O=C(NCc1nc(C2CCCCC2)cs1)OCc1ccccc1 +475262,O=C(NCc1nc(C2CCCCC2)cs1)OCc1ccccc1,331.14747,[M+H]+,60.0,val,O=C(NCc1nc(C2CCCCC2)cs1)OCc1ccccc1 +475263,O=C(NCc1nc(C2CCCCC2)cs1)OCc1ccccc1,331.14747,[M+H]+,30.0,val,O=C(NCc1nc(C2CCCCC2)cs1)OCc1ccccc1 +475264,O=C(NCc1nc(C2CCCCC2)cs1)OCc1ccccc1,331.14747,[M+H]+,20.0,val,O=C(NCc1nc(C2CCCCC2)cs1)OCc1ccccc1 +475265,O=C(NCc1nc(C2CCCCC2)cs1)OCc1ccccc1,331.14747,[M+H]+,60.0,val,O=C(NCc1nc(C2CCCCC2)cs1)OCc1ccccc1 +475266,O=C(NCc1nc(C2CCCCC2)cs1)OCc1ccccc1,331.14747,[M+H]+,30.0,val,O=C(NCc1nc(C2CCCCC2)cs1)OCc1ccccc1 +475267,O=C(NCc1nc(C2CCCCC2)cs1)OCc1ccccc1,331.14747,[M+H]+,20.0,val,O=C(NCc1nc(C2CCCCC2)cs1)OCc1ccccc1 +475268,CCOc1ccc(NC(=O)N2CCC(c3cccs3)CC2)cc1,331.14747,[M+H]+,20.0,val,CCOc1ccc(NC(=O)N2CCC(c3cccs3)CC2)cc1 +475269,CCOc1ccc(NC(=O)N2CCC(c3cccs3)CC2)cc1,331.14747,[M+H]+,20.0,val,CCOc1ccc(NC(=O)N2CCC(c3cccs3)CC2)cc1 +475270,CCOc1ccc(NC(=O)N2CCC(c3cccs3)CC2)cc1,331.14747,[M+H]+,60.0,val,CCOc1ccc(NC(=O)N2CCC(c3cccs3)CC2)cc1 +475271,CCOc1ccc(NC(=O)N2CCC(c3cccs3)CC2)cc1,331.14747,[M+H]+,30.0,val,CCOc1ccc(NC(=O)N2CCC(c3cccs3)CC2)cc1 +475272,CCOc1ccc(NC(=O)N2CCC(c3cccs3)CC2)cc1,331.14747,[M+H]+,20.0,val,CCOc1ccc(NC(=O)N2CCC(c3cccs3)CC2)cc1 +475273,CCOc1ccc(NC(=O)N2CCC(c3cccs3)CC2)cc1,331.14747,[M+H]+,30.0,val,CCOc1ccc(NC(=O)N2CCC(c3cccs3)CC2)cc1 +475274,CCOc1ccc(NC(=O)N2CCC(c3cccs3)CC2)cc1,331.14747,[M+H]+,60.0,val,CCOc1ccc(NC(=O)N2CCC(c3cccs3)CC2)cc1 +475275,CCOc1ccc(NC(=O)N2CCC(c3cccs3)CC2)cc1,331.14747,[M+H]+,20.0,val,CCOc1ccc(NC(=O)N2CCC(c3cccs3)CC2)cc1 +475276,CCN1CCCc2cc(C(=O)NCc3cccc(OC)c3)sc21,331.14747,[M+H]+,20.0,val,CCN1CCCc2cc(C(=O)NCc3cccc(OC)c3)sc21 +475277,CCN1CCCc2cc(C(=O)NCc3cccc(OC)c3)sc21,331.14747,[M+H]+,20.0,val,CCN1CCCc2cc(C(=O)NCc3cccc(OC)c3)sc21 +475278,CCN1CCCc2cc(C(=O)NCc3cccc(OC)c3)sc21,331.14747,[M+H]+,60.0,val,CCN1CCCc2cc(C(=O)NCc3cccc(OC)c3)sc21 +475279,CCN1CCCc2cc(C(=O)NCc3cccc(OC)c3)sc21,331.14747,[M+H]+,30.0,val,CCN1CCCc2cc(C(=O)NCc3cccc(OC)c3)sc21 +475280,CCN1CCCc2cc(C(=O)NCc3cccc(OC)c3)sc21,331.14747,[M+H]+,20.0,val,CCN1CCCc2cc(C(=O)NCc3cccc(OC)c3)sc21 +475281,CCN1CCCc2cc(C(=O)NCc3cccc(OC)c3)sc21,331.14747,[M+H]+,60.0,val,CCN1CCCc2cc(C(=O)NCc3cccc(OC)c3)sc21 +475282,CCN1CCCc2cc(C(=O)NCc3cccc(OC)c3)sc21,331.14747,[M+H]+,30.0,val,CCN1CCCc2cc(C(=O)NCc3cccc(OC)c3)sc21 +475283,CCN1CCCc2cc(C(=O)NCc3cccc(OC)c3)sc21,331.14747,[M+H]+,20.0,val,CCN1CCCc2cc(C(=O)NCc3cccc(OC)c3)sc21 +475284,CCOC(=O)C(C#N)(CCN(C)C)c1csc2ccc(C)cc12,331.14747,[M+H]+,20.0,val,CCOC(=O)C(C#N)(CCN(C)C)c1csc2ccc(C)cc12 +475285,CCOC(=O)C(C#N)(CCN(C)C)c1csc2ccc(C)cc12,331.14747,[M+H]+,20.0,val,CCOC(=O)C(C#N)(CCN(C)C)c1csc2ccc(C)cc12 +475286,CCOC(=O)C(C#N)(CCN(C)C)c1csc2ccc(C)cc12,331.14747,[M+H]+,30.0,val,CCOC(=O)C(C#N)(CCN(C)C)c1csc2ccc(C)cc12 +475287,CCOC(=O)C(C#N)(CCN(C)C)c1csc2ccc(C)cc12,331.14747,[M+H]+,60.0,val,CCOC(=O)C(C#N)(CCN(C)C)c1csc2ccc(C)cc12 +475288,CCOC(=O)C(C#N)(CCN(C)C)c1csc2ccc(C)cc12,331.14747,[M+H]+,20.0,val,CCOC(=O)C(C#N)(CCN(C)C)c1csc2ccc(C)cc12 +475289,CCOC(=O)C(C#N)(CCN(C)C)c1csc2ccc(C)cc12,331.14747,[M+H]+,45.0,val,CCOC(=O)C(C#N)(CCN(C)C)c1csc2ccc(C)cc12 +475290,CCOC(=O)C(C#N)(CCN(C)C)c1csc2ccc(C)cc12,331.14747,[M+H]+,60.0,val,CCOC(=O)C(C#N)(CCN(C)C)c1csc2ccc(C)cc12 +475291,CCOC(=O)C(C#N)(CCN(C)C)c1csc2ccc(C)cc12,331.14747,[M+H]+,20.0,val,CCOC(=O)C(C#N)(CCN(C)C)c1csc2ccc(C)cc12 +475292,CN(C)c1cccc(C(=O)NCC2(O)CCCc3sccc32)c1,313.13691,[M+H-H2O]+,20.0,val,CN(C)c1cccc(C(=O)NCC2(O)CCCc3sccc32)c1 +475293,CN(C)c1cccc(C(=O)NCC2(O)CCCc3sccc32)c1,313.13691,[M+H-H2O]+,20.0,val,CN(C)c1cccc(C(=O)NCC2(O)CCCc3sccc32)c1 +475294,CN(C)c1cccc(C(=O)NCC2(O)CCCc3sccc32)c1,313.13691,[M+H-H2O]+,60.0,val,CN(C)c1cccc(C(=O)NCC2(O)CCCc3sccc32)c1 +475295,CN(C)c1cccc(C(=O)NCC2(O)CCCc3sccc32)c1,313.13691,[M+H-H2O]+,30.0,val,CN(C)c1cccc(C(=O)NCC2(O)CCCc3sccc32)c1 +475296,CN(C)c1cccc(C(=O)NCC2(O)CCCc3sccc32)c1,313.13691,[M+H-H2O]+,20.0,val,CN(C)c1cccc(C(=O)NCC2(O)CCCc3sccc32)c1 +475297,CN(C)c1cccc(C(=O)NCC2(O)CCCc3sccc32)c1,331.14747,[M+H]+,20.0,val,CN(C)c1cccc(C(=O)NCC2(O)CCCc3sccc32)c1 +475298,CN(C)c1cccc(C(=O)NCC2(O)CCCc3sccc32)c1,331.14747,[M+H]+,20.0,val,CN(C)c1cccc(C(=O)NCC2(O)CCCc3sccc32)c1 +475299,CN(C)c1cccc(C(=O)NCC2(O)CCCc3sccc32)c1,331.14747,[M+H]+,60.0,val,CN(C)c1cccc(C(=O)NCC2(O)CCCc3sccc32)c1 +475300,CN(C)c1cccc(C(=O)NCC2(O)CCCc3sccc32)c1,331.14747,[M+H]+,30.0,val,CN(C)c1cccc(C(=O)NCC2(O)CCCc3sccc32)c1 +475301,CN(C)c1cccc(C(=O)NCC2(O)CCCc3sccc32)c1,331.14747,[M+H]+,20.0,val,CN(C)c1cccc(C(=O)NCC2(O)CCCc3sccc32)c1 +475302,Cc1scc(C(=O)N/N=C/c2ccc(OCC(C)C)cc2)c1C,331.14747,[M+H]+,20.0,val,Cc1scc(C(=O)N/N=C/c2ccc(OCC(C)C)cc2)c1C +475303,Cc1scc(C(=O)N/N=C/c2ccc(OCC(C)C)cc2)c1C,331.14747,[M+H]+,20.0,val,Cc1scc(C(=O)N/N=C/c2ccc(OCC(C)C)cc2)c1C +475304,Cc1scc(C(=O)N/N=C/c2ccc(OCC(C)C)cc2)c1C,331.14747,[M+H]+,60.0,val,Cc1scc(C(=O)N/N=C/c2ccc(OCC(C)C)cc2)c1C +475305,Cc1scc(C(=O)N/N=C/c2ccc(OCC(C)C)cc2)c1C,331.14747,[M+H]+,30.0,val,Cc1scc(C(=O)N/N=C/c2ccc(OCC(C)C)cc2)c1C +475306,Cc1scc(C(=O)N/N=C/c2ccc(OCC(C)C)cc2)c1C,331.14747,[M+H]+,20.0,val,Cc1scc(C(=O)N/N=C/c2ccc(OCC(C)C)cc2)c1C +475307,Cc1scc(C(=O)N/N=C/c2ccc(OCC(C)C)cc2)c1C,331.14747,[M+H]+,30.0,val,Cc1scc(C(=O)N/N=C/c2ccc(OCC(C)C)cc2)c1C +475308,Cc1scc(C(=O)N/N=C/c2ccc(OCC(C)C)cc2)c1C,331.14747,[M+H]+,60.0,val,Cc1scc(C(=O)N/N=C/c2ccc(OCC(C)C)cc2)c1C +475309,Cc1scc(C(=O)N/N=C/c2ccc(OCC(C)C)cc2)c1C,331.14747,[M+H]+,20.0,val,Cc1scc(C(=O)N/N=C/c2ccc(OCC(C)C)cc2)c1C +475310,CCCN(CCC)C(=O)c1ccccc1NC(=O)c1cccs1,331.14747,[M+H]+,20.0,val,CCCN(CCC)C(=O)c1ccccc1NC(=O)c1cccs1 +475311,CCCN(CCC)C(=O)c1ccccc1NC(=O)c1cccs1,331.14747,[M+H]+,20.0,val,CCCN(CCC)C(=O)c1ccccc1NC(=O)c1cccs1 +475312,CCCN(CCC)C(=O)c1ccccc1NC(=O)c1cccs1,331.14747,[M+H]+,60.0,val,CCCN(CCC)C(=O)c1ccccc1NC(=O)c1cccs1 +475313,CCCN(CCC)C(=O)c1ccccc1NC(=O)c1cccs1,331.14747,[M+H]+,15.0,val,CCCN(CCC)C(=O)c1ccccc1NC(=O)c1cccs1 +475314,CCCN(CCC)C(=O)c1ccccc1NC(=O)c1cccs1,331.14747,[M+H]+,20.0,val,CCCN(CCC)C(=O)c1ccccc1NC(=O)c1cccs1 +475315,CCCN(CCC)C(=O)c1ccccc1NC(=O)c1cccs1,353.12942,[M+Na]+,20.0,val,CCCN(CCC)C(=O)c1ccccc1NC(=O)c1cccs1 +475316,CCCN(CCC)C(=O)c1ccccc1NC(=O)c1cccs1,353.12942,[M+Na]+,45.0,val,CCCN(CCC)C(=O)c1ccccc1NC(=O)c1cccs1 +475317,CCCN(CCC)C(=O)c1ccccc1NC(=O)c1cccs1,353.12942,[M+Na]+,60.0,val,CCCN(CCC)C(=O)c1ccccc1NC(=O)c1cccs1 +475318,CCCN(CCC)C(=O)c1ccccc1NC(=O)c1cccs1,353.12942,[M+Na]+,20.0,val,CCCN(CCC)C(=O)c1ccccc1NC(=O)c1cccs1 +475319,CCCC1CC(C)(c2csc(Nc3ccc(C)cc3)n2)OC1=O,331.14747,[M+H]+,20.0,val,CCCC1CC(C)(c2csc(Nc3ccc(C)cc3)n2)OC1=O +475320,CCCC1CC(C)(c2csc(Nc3ccc(C)cc3)n2)OC1=O,331.14747,[M+H]+,20.0,val,CCCC1CC(C)(c2csc(Nc3ccc(C)cc3)n2)OC1=O +475321,CCCC1CC(C)(c2csc(Nc3ccc(C)cc3)n2)OC1=O,331.14747,[M+H]+,60.0,val,CCCC1CC(C)(c2csc(Nc3ccc(C)cc3)n2)OC1=O +475322,CCCC1CC(C)(c2csc(Nc3ccc(C)cc3)n2)OC1=O,331.14747,[M+H]+,30.0,val,CCCC1CC(C)(c2csc(Nc3ccc(C)cc3)n2)OC1=O +475323,CCCC1CC(C)(c2csc(Nc3ccc(C)cc3)n2)OC1=O,331.14747,[M+H]+,20.0,val,CCCC1CC(C)(c2csc(Nc3ccc(C)cc3)n2)OC1=O +475324,CCCC1CC(C)(c2csc(Nc3ccc(C)cc3)n2)OC1=O,331.14747,[M+H]+,60.0,val,CCCC1CC(C)(c2csc(Nc3ccc(C)cc3)n2)OC1=O +475325,CCCC1CC(C)(c2csc(Nc3ccc(C)cc3)n2)OC1=O,331.14747,[M+H]+,30.0,val,CCCC1CC(C)(c2csc(Nc3ccc(C)cc3)n2)OC1=O +475326,CCCC1CC(C)(c2csc(Nc3ccc(C)cc3)n2)OC1=O,331.14747,[M+H]+,20.0,val,CCCC1CC(C)(c2csc(Nc3ccc(C)cc3)n2)OC1=O +475327,Cc1c(C(=O)OC(C)C)c2c(ccc(OC(=O)N3CCOCC3)c2)[nH]1,345.1456,[M-H]-,20.0,val,Cc1[nH]c2ccc(OC(=O)N3CCOCC3)cc2c1C(=O)OC(C)C +475328,Cc1c(C(=O)OC(C)C)c2c(ccc(OC(=O)N3CCOCC3)c2)[nH]1,345.1456,[M-H]-,20.0,val,Cc1[nH]c2ccc(OC(=O)N3CCOCC3)cc2c1C(=O)OC(C)C +475329,Cc1c(C(=O)OC(C)C)c2c(ccc(OC(=O)N3CCOCC3)c2)[nH]1,345.1456,[M-H]-,60.0,val,Cc1[nH]c2ccc(OC(=O)N3CCOCC3)cc2c1C(=O)OC(C)C +475330,Cc1c(C(=O)OC(C)C)c2c(ccc(OC(=O)N3CCOCC3)c2)[nH]1,345.1456,[M-H]-,20.0,val,Cc1[nH]c2ccc(OC(=O)N3CCOCC3)cc2c1C(=O)OC(C)C +475331,Cc1c(C(=O)OC(C)C)c2c(ccc(OC(=O)N3CCOCC3)c2)[nH]1,345.1456,[M-H]-,45.0,val,Cc1[nH]c2ccc(OC(=O)N3CCOCC3)cc2c1C(=O)OC(C)C +475332,Cc1c(C(=O)OC(C)C)c2c(ccc(OC(=O)N3CCOCC3)c2)[nH]1,345.1456,[M-H]-,60.0,val,Cc1[nH]c2ccc(OC(=O)N3CCOCC3)cc2c1C(=O)OC(C)C +475333,Cc1c(C(=O)OC(C)C)c2c(ccc(OC(=O)N3CCOCC3)c2)[nH]1,345.1456,[M-H]-,20.0,val,Cc1[nH]c2ccc(OC(=O)N3CCOCC3)cc2c1C(=O)OC(C)C +475334,Cc1c(C(=O)OC(C)C)c2c(ccc(OC(=O)N3CCOCC3)c2)[nH]1,345.1456,[M-H]-,45.0,val,Cc1[nH]c2ccc(OC(=O)N3CCOCC3)cc2c1C(=O)OC(C)C +475335,Cc1c(C(=O)OC(C)C)c2c(ccc(OC(=O)N3CCOCC3)c2)[nH]1,347.16015,[M+H]+,20.0,val,Cc1[nH]c2ccc(OC(=O)N3CCOCC3)cc2c1C(=O)OC(C)C +475336,Cc1c(C(=O)OC(C)C)c2c(ccc(OC(=O)N3CCOCC3)c2)[nH]1,347.16015,[M+H]+,20.0,val,Cc1[nH]c2ccc(OC(=O)N3CCOCC3)cc2c1C(=O)OC(C)C +475337,Cc1c(C(=O)OC(C)C)c2c(ccc(OC(=O)N3CCOCC3)c2)[nH]1,347.16015,[M+H]+,60.0,val,Cc1[nH]c2ccc(OC(=O)N3CCOCC3)cc2c1C(=O)OC(C)C +475338,Cc1c(C(=O)OC(C)C)c2c(ccc(OC(=O)N3CCOCC3)c2)[nH]1,347.16015,[M+H]+,15.0,val,Cc1[nH]c2ccc(OC(=O)N3CCOCC3)cc2c1C(=O)OC(C)C +475339,Cc1c(C(=O)OC(C)C)c2c(ccc(OC(=O)N3CCOCC3)c2)[nH]1,347.16015,[M+H]+,20.0,val,Cc1[nH]c2ccc(OC(=O)N3CCOCC3)cc2c1C(=O)OC(C)C +475340,Cc1[nH]c2ccc(OC(=O)N3CCOCC3)cc2c1C(=O)OC(C)C,345.1456,[M-H]-,20.0,val,Cc1[nH]c2ccc(OC(=O)N3CCOCC3)cc2c1C(=O)OC(C)C +475341,Cc1[nH]c2ccc(OC(=O)N3CCOCC3)cc2c1C(=O)OC(C)C,345.1456,[M-H]-,20.0,val,Cc1[nH]c2ccc(OC(=O)N3CCOCC3)cc2c1C(=O)OC(C)C +475342,Cc1[nH]c2ccc(OC(=O)N3CCOCC3)cc2c1C(=O)OC(C)C,345.1456,[M-H]-,45.0,val,Cc1[nH]c2ccc(OC(=O)N3CCOCC3)cc2c1C(=O)OC(C)C +475343,Cc1[nH]c2ccc(OC(=O)N3CCOCC3)cc2c1C(=O)OC(C)C,345.1456,[M-H]-,60.0,val,Cc1[nH]c2ccc(OC(=O)N3CCOCC3)cc2c1C(=O)OC(C)C +475344,Cc1[nH]c2ccc(OC(=O)N3CCOCC3)cc2c1C(=O)OC(C)C,345.1456,[M-H]-,20.0,val,Cc1[nH]c2ccc(OC(=O)N3CCOCC3)cc2c1C(=O)OC(C)C +475345,Cc1[nH]c2ccc(OC(=O)N3CCOCC3)cc2c1C(=O)OC(C)C,345.1456,[M-H]-,60.0,val,Cc1[nH]c2ccc(OC(=O)N3CCOCC3)cc2c1C(=O)OC(C)C +475346,Cc1[nH]c2ccc(OC(=O)N3CCOCC3)cc2c1C(=O)OC(C)C,345.1456,[M-H]-,45.0,val,Cc1[nH]c2ccc(OC(=O)N3CCOCC3)cc2c1C(=O)OC(C)C +475347,Cc1[nH]c2ccc(OC(=O)N3CCOCC3)cc2c1C(=O)OC(C)C,345.1456,[M-H]-,20.0,val,Cc1[nH]c2ccc(OC(=O)N3CCOCC3)cc2c1C(=O)OC(C)C +475348,CC(C)(C)OC(=O)N1CCC2(CC1)C(=O)Nc1ccc(C(=O)O)cc12,345.1456,[M-H]-,20.0,val,CC(C)(C)OC(=O)N1CCC2(CC1)C(=O)Nc1ccc(C(=O)O)cc12 +475349,CC(C)(C)OC(=O)N1CCC2(CC1)C(=O)Nc1ccc(C(=O)O)cc12,345.1456,[M-H]-,20.0,val,CC(C)(C)OC(=O)N1CCC2(CC1)C(=O)Nc1ccc(C(=O)O)cc12 +475350,CC(C)(C)OC(=O)N1CCC2(CC1)C(=O)Nc1ccc(C(=O)O)cc12,345.1456,[M-H]-,45.0,val,CC(C)(C)OC(=O)N1CCC2(CC1)C(=O)Nc1ccc(C(=O)O)cc12 +475351,CC(C)(C)OC(=O)N1CCC2(CC1)C(=O)Nc1ccc(C(=O)O)cc12,345.1456,[M-H]-,60.0,val,CC(C)(C)OC(=O)N1CCC2(CC1)C(=O)Nc1ccc(C(=O)O)cc12 +475352,CC(C)(C)OC(=O)N1CCC2(CC1)C(=O)Nc1ccc(C(=O)O)cc12,345.1456,[M-H]-,20.0,val,CC(C)(C)OC(=O)N1CCC2(CC1)C(=O)Nc1ccc(C(=O)O)cc12 +475353,COC(=O)N1CCC(CNC(=O)c2cc3cccc(OC)c3o2)CC1,311.13903,[M+H-2H2O]+,20.0,val,COC(=O)N1CCC(CNC(=O)c2cc3cccc(OC)c3o2)CC1 +475354,COC(=O)N1CCC(CNC(=O)c2cc3cccc(OC)c3o2)CC1,311.13903,[M+H-2H2O]+,20.0,val,COC(=O)N1CCC(CNC(=O)c2cc3cccc(OC)c3o2)CC1 +475355,COC(=O)N1CCC(CNC(=O)c2cc3cccc(OC)c3o2)CC1,311.13903,[M+H-2H2O]+,60.0,val,COC(=O)N1CCC(CNC(=O)c2cc3cccc(OC)c3o2)CC1 +475356,COC(=O)N1CCC(CNC(=O)c2cc3cccc(OC)c3o2)CC1,311.13903,[M+H-2H2O]+,30.0,val,COC(=O)N1CCC(CNC(=O)c2cc3cccc(OC)c3o2)CC1 +475357,COC(=O)N1CCC(CNC(=O)c2cc3cccc(OC)c3o2)CC1,311.13903,[M+H-2H2O]+,20.0,val,COC(=O)N1CCC(CNC(=O)c2cc3cccc(OC)c3o2)CC1 +475358,COC(=O)N1CCC(CNC(=O)c2cc3cccc(OC)c3o2)CC1,347.16015,[M+H]+,20.0,val,COC(=O)N1CCC(CNC(=O)c2cc3cccc(OC)c3o2)CC1 +475359,COC(=O)N1CCC(CNC(=O)c2cc3cccc(OC)c3o2)CC1,347.16015,[M+H]+,20.0,val,COC(=O)N1CCC(CNC(=O)c2cc3cccc(OC)c3o2)CC1 +475360,COC(=O)N1CCC(CNC(=O)c2cc3cccc(OC)c3o2)CC1,347.16015,[M+H]+,30.0,val,COC(=O)N1CCC(CNC(=O)c2cc3cccc(OC)c3o2)CC1 +475361,COC(=O)N1CCC(CNC(=O)c2cc3cccc(OC)c3o2)CC1,347.16015,[M+H]+,60.0,val,COC(=O)N1CCC(CNC(=O)c2cc3cccc(OC)c3o2)CC1 +475362,COC(=O)N1CCC(CNC(=O)c2cc3cccc(OC)c3o2)CC1,347.16015,[M+H]+,15.0,val,COC(=O)N1CCC(CNC(=O)c2cc3cccc(OC)c3o2)CC1 +475363,COC(=O)N1CCC(CNC(=O)c2cc3cccc(OC)c3o2)CC1,347.16015,[M+H]+,20.0,val,COC(=O)N1CCC(CNC(=O)c2cc3cccc(OC)c3o2)CC1 +475364,COC(=O)N1CCC(CNC(=O)c2cc3cccc(OC)c3o2)CC1,347.16015,[M+H]+,60.0,val,COC(=O)N1CCC(CNC(=O)c2cc3cccc(OC)c3o2)CC1 +475365,COC(=O)N1CCC(CNC(=O)c2cc3cccc(OC)c3o2)CC1,347.16015,[M+H]+,20.0,val,COC(=O)N1CCC(CNC(=O)c2cc3cccc(OC)c3o2)CC1 +475366,Cc1[nH]c2ccc(OC(=O)N3CCOCC3)cc2c1C(=O)OC(C)C,347.16015,[M+H]+,20.0,val,Cc1[nH]c2ccc(OC(=O)N3CCOCC3)cc2c1C(=O)OC(C)C +475367,Cc1[nH]c2ccc(OC(=O)N3CCOCC3)cc2c1C(=O)OC(C)C,347.16015,[M+H]+,20.0,val,Cc1[nH]c2ccc(OC(=O)N3CCOCC3)cc2c1C(=O)OC(C)C +475368,Cc1[nH]c2ccc(OC(=O)N3CCOCC3)cc2c1C(=O)OC(C)C,347.16015,[M+H]+,60.0,val,Cc1[nH]c2ccc(OC(=O)N3CCOCC3)cc2c1C(=O)OC(C)C +475369,Cc1[nH]c2ccc(OC(=O)N3CCOCC3)cc2c1C(=O)OC(C)C,347.16015,[M+H]+,15.0,val,Cc1[nH]c2ccc(OC(=O)N3CCOCC3)cc2c1C(=O)OC(C)C +475370,Cc1[nH]c2ccc(OC(=O)N3CCOCC3)cc2c1C(=O)OC(C)C,347.16015,[M+H]+,20.0,val,Cc1[nH]c2ccc(OC(=O)N3CCOCC3)cc2c1C(=O)OC(C)C +475371,COc1ccccc1OCCNC(=O)Cn1cc(OC)c(=O)cc1C,347.16015,[M+H]+,20.0,val,COc1ccccc1OCCNC(=O)Cn1cc(OC)c(=O)cc1C +475372,COc1ccccc1OCCNC(=O)Cn1cc(OC)c(=O)cc1C,347.16015,[M+H]+,20.0,val,COc1ccccc1OCCNC(=O)Cn1cc(OC)c(=O)cc1C +475373,COc1ccccc1OCCNC(=O)Cn1cc(OC)c(=O)cc1C,347.16015,[M+H]+,60.0,val,COc1ccccc1OCCNC(=O)Cn1cc(OC)c(=O)cc1C +475374,COc1ccccc1OCCNC(=O)Cn1cc(OC)c(=O)cc1C,347.16015,[M+H]+,15.0,val,COc1ccccc1OCCNC(=O)Cn1cc(OC)c(=O)cc1C +475375,COc1ccccc1OCCNC(=O)Cn1cc(OC)c(=O)cc1C,347.16015,[M+H]+,20.0,val,COc1ccccc1OCCNC(=O)Cn1cc(OC)c(=O)cc1C +475376,COc1ccccc1OCCNC(=O)Cn1cc(OC)c(=O)cc1C,347.16015,[M+H]+,60.0,val,COc1ccccc1OCCNC(=O)Cn1cc(OC)c(=O)cc1C +475377,COc1ccccc1OCCNC(=O)Cn1cc(OC)c(=O)cc1C,347.16015,[M+H]+,15.0,val,COc1ccccc1OCCNC(=O)Cn1cc(OC)c(=O)cc1C +475378,COc1ccccc1OCCNC(=O)Cn1cc(OC)c(=O)cc1C,347.16015,[M+H]+,20.0,val,COc1ccccc1OCCNC(=O)Cn1cc(OC)c(=O)cc1C +475379,COc1ccccc1OCCNC(=O)Cn1cc(OC)c(=O)cc1C,369.14209,[M+Na]+,20.0,val,COc1ccccc1OCCNC(=O)Cn1cc(OC)c(=O)cc1C +475380,COc1ccccc1OCCNC(=O)Cn1cc(OC)c(=O)cc1C,369.14209,[M+Na]+,20.0,val,COc1ccccc1OCCNC(=O)Cn1cc(OC)c(=O)cc1C +475381,COc1ccccc1OCCNC(=O)Cn1cc(OC)c(=O)cc1C,369.14209,[M+Na]+,45.0,val,COc1ccccc1OCCNC(=O)Cn1cc(OC)c(=O)cc1C +475382,COc1ccccc1OCCNC(=O)Cn1cc(OC)c(=O)cc1C,369.14209,[M+Na]+,60.0,val,COc1ccccc1OCCNC(=O)Cn1cc(OC)c(=O)cc1C +475383,COc1ccccc1OCCNC(=O)Cn1cc(OC)c(=O)cc1C,369.14209,[M+Na]+,20.0,val,COc1ccccc1OCCNC(=O)Cn1cc(OC)c(=O)cc1C +475384,COc1ccc(N2CCCS2(=O)=O)cc1NS(=O)(=O)c1ccc(C)cc1C,409.08974,[M-H]-,20.0,val,COc1ccc(N2CCCS2(=O)=O)cc1NS(=O)(=O)c1ccc(C)cc1C +475385,COc1ccc(N2CCCS2(=O)=O)cc1NS(=O)(=O)c1ccc(C)cc1C,409.08974,[M-H]-,20.0,val,COc1ccc(N2CCCS2(=O)=O)cc1NS(=O)(=O)c1ccc(C)cc1C +475386,COc1ccc(N2CCCS2(=O)=O)cc1NS(=O)(=O)c1ccc(C)cc1C,409.08974,[M-H]-,45.0,val,COc1ccc(N2CCCS2(=O)=O)cc1NS(=O)(=O)c1ccc(C)cc1C +475387,COc1ccc(N2CCCS2(=O)=O)cc1NS(=O)(=O)c1ccc(C)cc1C,409.08974,[M-H]-,60.0,val,COc1ccc(N2CCCS2(=O)=O)cc1NS(=O)(=O)c1ccc(C)cc1C +475388,COc1ccc(N2CCCS2(=O)=O)cc1NS(=O)(=O)c1ccc(C)cc1C,409.08974,[M-H]-,20.0,val,COc1ccc(N2CCCS2(=O)=O)cc1NS(=O)(=O)c1ccc(C)cc1C +475389,COc1ccc(N2CCCS2(=O)=O)cc1NS(=O)(=O)c1ccc(C)cc1C,411.10429,[M+H]+,20.0,val,COc1ccc(N2CCCS2(=O)=O)cc1NS(=O)(=O)c1ccc(C)cc1C +475390,COc1ccc(N2CCCS2(=O)=O)cc1NS(=O)(=O)c1ccc(C)cc1C,411.10429,[M+H]+,20.0,val,COc1ccc(N2CCCS2(=O)=O)cc1NS(=O)(=O)c1ccc(C)cc1C +475391,COc1ccc(N2CCCS2(=O)=O)cc1NS(=O)(=O)c1ccc(C)cc1C,411.10429,[M+H]+,60.0,val,COc1ccc(N2CCCS2(=O)=O)cc1NS(=O)(=O)c1ccc(C)cc1C +475392,COc1ccc(N2CCCS2(=O)=O)cc1NS(=O)(=O)c1ccc(C)cc1C,411.10429,[M+H]+,30.0,val,COc1ccc(N2CCCS2(=O)=O)cc1NS(=O)(=O)c1ccc(C)cc1C +475393,COc1ccc(N2CCCS2(=O)=O)cc1NS(=O)(=O)c1ccc(C)cc1C,411.10429,[M+H]+,20.0,val,COc1ccc(N2CCCS2(=O)=O)cc1NS(=O)(=O)c1ccc(C)cc1C +475394,COc1ccc(N2CCCS2(=O)=O)cc1NS(=O)(=O)c1ccc(C)cc1C,428.13084,[M+NH4]+,20.0,val,COc1ccc(N2CCCS2(=O)=O)cc1NS(=O)(=O)c1ccc(C)cc1C +475395,COc1ccc(N2CCCS2(=O)=O)cc1NS(=O)(=O)c1ccc(C)cc1C,428.13084,[M+NH4]+,20.0,val,COc1ccc(N2CCCS2(=O)=O)cc1NS(=O)(=O)c1ccc(C)cc1C +475396,COc1ccc(N2CCCS2(=O)=O)cc1NS(=O)(=O)c1ccc(C)cc1C,428.13084,[M+NH4]+,60.0,val,COc1ccc(N2CCCS2(=O)=O)cc1NS(=O)(=O)c1ccc(C)cc1C +475397,COc1ccc(N2CCCS2(=O)=O)cc1NS(=O)(=O)c1ccc(C)cc1C,428.13084,[M+NH4]+,30.0,val,COc1ccc(N2CCCS2(=O)=O)cc1NS(=O)(=O)c1ccc(C)cc1C +475398,COc1ccc(N2CCCS2(=O)=O)cc1NS(=O)(=O)c1ccc(C)cc1C,428.13084,[M+NH4]+,20.0,val,COc1ccc(N2CCCS2(=O)=O)cc1NS(=O)(=O)c1ccc(C)cc1C +475399,CN(C)c1cccc(C(=O)N2CCSC(c3cccs3)CC2)c1,347.12463,[M+H]+,20.0,val,CN(C)c1cccc(C(=O)N2CCSC(c3cccs3)CC2)c1 +475400,CN(C)c1cccc(C(=O)N2CCSC(c3cccs3)CC2)c1,347.12463,[M+H]+,20.0,val,CN(C)c1cccc(C(=O)N2CCSC(c3cccs3)CC2)c1 +475401,CN(C)c1cccc(C(=O)N2CCSC(c3cccs3)CC2)c1,347.12463,[M+H]+,60.0,val,CN(C)c1cccc(C(=O)N2CCSC(c3cccs3)CC2)c1 +475402,CN(C)c1cccc(C(=O)N2CCSC(c3cccs3)CC2)c1,347.12463,[M+H]+,15.0,val,CN(C)c1cccc(C(=O)N2CCSC(c3cccs3)CC2)c1 +475403,CN(C)c1cccc(C(=O)N2CCSC(c3cccs3)CC2)c1,347.12463,[M+H]+,20.0,val,CN(C)c1cccc(C(=O)N2CCSC(c3cccs3)CC2)c1 +475404,CN(C)c1cccc(C(=O)N2CCSC(c3cccs3)CC2)c1,347.12463,[M+H]+,20.0,val,CN(C)c1cccc(C(=O)N2CCSC(c3cccs3)CC2)c1 +475405,CN(C)c1cccc(C(=O)N2CCSC(c3cccs3)CC2)c1,347.12463,[M+H]+,60.0,val,CN(C)c1cccc(C(=O)N2CCSC(c3cccs3)CC2)c1 +475406,CC(C)(C)C1CCc2c(C(=O)N/N=C/c3cccs3)csc2C1,347.12463,[M+H]+,20.0,val,CC(C)(C)C1CCc2c(C(=O)N/N=C/c3cccs3)csc2C1 +475407,CC(C)(C)C1CCc2c(C(=O)N/N=C/c3cccs3)csc2C1,347.12463,[M+H]+,20.0,val,CC(C)(C)C1CCc2c(C(=O)N/N=C/c3cccs3)csc2C1 +475408,CC(C)(C)C1CCc2c(C(=O)N/N=C/c3cccs3)csc2C1,347.12463,[M+H]+,45.0,val,CC(C)(C)C1CCc2c(C(=O)N/N=C/c3cccs3)csc2C1 +475409,CC(C)(C)C1CCc2c(C(=O)N/N=C/c3cccs3)csc2C1,347.12463,[M+H]+,60.0,val,CC(C)(C)C1CCc2c(C(=O)N/N=C/c3cccs3)csc2C1 +475410,CC(C)(C)C1CCc2c(C(=O)N/N=C/c3cccs3)csc2C1,347.12463,[M+H]+,20.0,val,CC(C)(C)C1CCc2c(C(=O)N/N=C/c3cccs3)csc2C1 +475411,CC(C)(C)C1CCc2c(C(=O)N/N=C/c3cccs3)csc2C1,347.12463,[M+H]+,60.0,val,CC(C)(C)C1CCc2c(C(=O)N/N=C/c3cccs3)csc2C1 +475412,CC(C)(C)C1CCc2c(C(=O)N/N=C/c3cccs3)csc2C1,347.12463,[M+H]+,45.0,val,CC(C)(C)C1CCc2c(C(=O)N/N=C/c3cccs3)csc2C1 +475413,CC(C)(C)C1CCc2c(C(=O)N/N=C/c3cccs3)csc2C1,347.12463,[M+H]+,20.0,val,CC(C)(C)C1CCc2c(C(=O)N/N=C/c3cccs3)csc2C1 +475414,CCc1nn(C)c(NC(=O)C(C)c2cn(C)c3ccccc23)c1,309.17208,[M-H]-,20.0,val,CCc1cc(NC(=O)C(C)c2cn(C)c3ccccc23)n(C)n1 +475415,CCc1nn(C)c(NC(=O)C(C)c2cn(C)c3ccccc23)c1,309.17208,[M-H]-,20.0,val,CCc1cc(NC(=O)C(C)c2cn(C)c3ccccc23)n(C)n1 +475416,CCc1nn(C)c(NC(=O)C(C)c2cn(C)c3ccccc23)c1,309.17208,[M-H]-,60.0,val,CCc1cc(NC(=O)C(C)c2cn(C)c3ccccc23)n(C)n1 +475417,CCc1nn(C)c(NC(=O)C(C)c2cn(C)c3ccccc23)c1,309.17208,[M-H]-,20.0,val,CCc1cc(NC(=O)C(C)c2cn(C)c3ccccc23)n(C)n1 +475418,CCc1nn(C)c(NC(=O)C(C)c2cn(C)c3ccccc23)c1,309.17208,[M-H]-,45.0,val,CCc1cc(NC(=O)C(C)c2cn(C)c3ccccc23)n(C)n1 +475419,Cc1c(C(=O)N2CCN(CCc3ccccc3)CC2)ccnn1,311.18664,[M+H]+,20.0,val,Cc1nnccc1C(=O)N1CCN(CCc2ccccc2)CC1 +475420,Cc1c(C(=O)N2CCN(CCc3ccccc3)CC2)ccnn1,311.18664,[M+H]+,20.0,val,Cc1nnccc1C(=O)N1CCN(CCc2ccccc2)CC1 +475421,Cc1c(C(=O)N2CCN(CCc3ccccc3)CC2)ccnn1,311.18664,[M+H]+,30.0,val,Cc1nnccc1C(=O)N1CCN(CCc2ccccc2)CC1 +475422,Cc1c(C(=O)N2CCN(CCc3ccccc3)CC2)ccnn1,311.18664,[M+H]+,60.0,val,Cc1nnccc1C(=O)N1CCN(CCc2ccccc2)CC1 +475423,Cc1c(C(=O)N2CCN(CCc3ccccc3)CC2)ccnn1,311.18664,[M+H]+,15.0,val,Cc1nnccc1C(=O)N1CCN(CCc2ccccc2)CC1 +475424,Cc1c(C(=O)N2CCN(CCc3ccccc3)CC2)ccnn1,311.18664,[M+H]+,20.0,val,Cc1nnccc1C(=O)N1CCN(CCc2ccccc2)CC1 +475425,Cc1c(C(=O)N2CCN(CCc3ccccc3)CC2)ccnn1,311.18664,[M+H]+,60.0,val,Cc1nnccc1C(=O)N1CCN(CCc2ccccc2)CC1 +475426,Cc1c(C(=O)N2CCN(CCc3ccccc3)CC2)ccnn1,311.18664,[M+H]+,20.0,val,Cc1nnccc1C(=O)N1CCN(CCc2ccccc2)CC1 +475427,Cn1nc(C(=O)N2CCC(c3ccccn3)CC2)cc1C1CC1,311.18664,[M+H]+,20.0,val,Cn1nc(C(=O)N2CCC(c3ccccn3)CC2)cc1C1CC1 +475428,Cn1nc(C(=O)N2CCC(c3ccccn3)CC2)cc1C1CC1,311.18664,[M+H]+,20.0,val,Cn1nc(C(=O)N2CCC(c3ccccn3)CC2)cc1C1CC1 +475429,Cn1nc(C(=O)N2CCC(c3ccccn3)CC2)cc1C1CC1,311.18664,[M+H]+,60.0,val,Cn1nc(C(=O)N2CCC(c3ccccn3)CC2)cc1C1CC1 +475430,Cn1nc(C(=O)N2CCC(c3ccccn3)CC2)cc1C1CC1,311.18664,[M+H]+,20.0,val,Cn1nc(C(=O)N2CCC(c3ccccn3)CC2)cc1C1CC1 +475431,Cn1nc(C(=O)N2CCC(c3ccccn3)CC2)cc1C1CC1,311.18664,[M+H]+,45.0,val,Cn1nc(C(=O)N2CCC(c3ccccn3)CC2)cc1C1CC1 +475432,Cn1nc(C(=O)N2CCC(c3ccccn3)CC2)cc1C1CC1,311.18664,[M+H]+,60.0,val,Cn1nc(C(=O)N2CCC(c3ccccn3)CC2)cc1C1CC1 +475433,Cn1nc(C(=O)N2CCC(c3ccccn3)CC2)cc1C1CC1,311.18664,[M+H]+,20.0,val,Cn1nc(C(=O)N2CCC(c3ccccn3)CC2)cc1C1CC1 +475434,Cn1nc(C(=O)N2CCC(c3ccccn3)CC2)cc1C1CC1,311.18664,[M+H]+,45.0,val,Cn1nc(C(=O)N2CCC(c3ccccn3)CC2)cc1C1CC1 +475435,CCc1nn(C)c(NC(=O)C(C)c2cn(C)c3ccccc23)c1,311.18664,[M+H]+,20.0,val,CCc1cc(NC(=O)C(C)c2cn(C)c3ccccc23)n(C)n1 +475436,CCc1nn(C)c(NC(=O)C(C)c2cn(C)c3ccccc23)c1,311.18664,[M+H]+,20.0,val,CCc1cc(NC(=O)C(C)c2cn(C)c3ccccc23)n(C)n1 +475437,CCc1nn(C)c(NC(=O)C(C)c2cn(C)c3ccccc23)c1,311.18664,[M+H]+,60.0,val,CCc1cc(NC(=O)C(C)c2cn(C)c3ccccc23)n(C)n1 +475438,CCc1nn(C)c(NC(=O)C(C)c2cn(C)c3ccccc23)c1,311.18664,[M+H]+,30.0,val,CCc1cc(NC(=O)C(C)c2cn(C)c3ccccc23)n(C)n1 +475439,CCc1nn(C)c(NC(=O)C(C)c2cn(C)c3ccccc23)c1,311.18664,[M+H]+,20.0,val,CCc1cc(NC(=O)C(C)c2cn(C)c3ccccc23)n(C)n1 +475440,CCc1nn(C)c(NC(=O)C(C)c2cn(C)c3ccccc23)c1,311.18664,[M+H]+,60.0,val,CCc1cc(NC(=O)C(C)c2cn(C)c3ccccc23)n(C)n1 +475441,CCc1nn(C)c(NC(=O)C(C)c2cn(C)c3ccccc23)c1,311.18664,[M+H]+,30.0,val,CCc1cc(NC(=O)C(C)c2cn(C)c3ccccc23)n(C)n1 +475442,CCc1nn(C)c(NC(=O)C(C)c2cn(C)c3ccccc23)c1,311.18664,[M+H]+,20.0,val,CCc1cc(NC(=O)C(C)c2cn(C)c3ccccc23)n(C)n1 +475443,Cc1c(C(=O)N2CC=C(c3ccccc3)CC2)nnn1C(C)C,311.18664,[M+H]+,20.0,val,Cc1c(C(=O)N2CC=C(c3ccccc3)CC2)nnn1C(C)C +475444,Cc1c(C(=O)N2CC=C(c3ccccc3)CC2)nnn1C(C)C,311.18664,[M+H]+,20.0,val,Cc1c(C(=O)N2CC=C(c3ccccc3)CC2)nnn1C(C)C +475445,Cc1c(C(=O)N2CC=C(c3ccccc3)CC2)nnn1C(C)C,311.18664,[M+H]+,60.0,val,Cc1c(C(=O)N2CC=C(c3ccccc3)CC2)nnn1C(C)C +475446,Cc1c(C(=O)N2CC=C(c3ccccc3)CC2)nnn1C(C)C,311.18664,[M+H]+,15.0,val,Cc1c(C(=O)N2CC=C(c3ccccc3)CC2)nnn1C(C)C +475447,Cc1c(C(=O)N2CC=C(c3ccccc3)CC2)nnn1C(C)C,311.18664,[M+H]+,20.0,val,Cc1c(C(=O)N2CC=C(c3ccccc3)CC2)nnn1C(C)C +475448,CN(C)C(=O)c1c(N2CCC(c3ccccn3)CC2)nccc1,311.18664,[M+H]+,20.0,val,CN(C)C(=O)c1cccnc1N1CCC(c2ccccn2)CC1 +475449,CN(C)C(=O)c1c(N2CCC(c3ccccn3)CC2)nccc1,311.18664,[M+H]+,20.0,val,CN(C)C(=O)c1cccnc1N1CCC(c2ccccn2)CC1 +475450,CN(C)C(=O)c1c(N2CCC(c3ccccn3)CC2)nccc1,311.18664,[M+H]+,60.0,val,CN(C)C(=O)c1cccnc1N1CCC(c2ccccn2)CC1 +475451,CN(C)C(=O)c1c(N2CCC(c3ccccn3)CC2)nccc1,311.18664,[M+H]+,30.0,val,CN(C)C(=O)c1cccnc1N1CCC(c2ccccn2)CC1 +475452,CN(C)C(=O)c1c(N2CCC(c3ccccn3)CC2)nccc1,311.18664,[M+H]+,20.0,val,CN(C)C(=O)c1cccnc1N1CCC(c2ccccn2)CC1 +475453,CN(C)C(=O)c1c(N2CCC(c3ccccn3)CC2)nccc1,311.18664,[M+H]+,60.0,val,CN(C)C(=O)c1cccnc1N1CCC(c2ccccn2)CC1 +475454,CN(C)C(=O)c1c(N2CCC(c3ccccn3)CC2)nccc1,311.18664,[M+H]+,30.0,val,CN(C)C(=O)c1cccnc1N1CCC(c2ccccn2)CC1 +475455,CN(C)C(=O)c1c(N2CCC(c3ccccn3)CC2)nccc1,311.18664,[M+H]+,20.0,val,CN(C)C(=O)c1cccnc1N1CCC(c2ccccn2)CC1 +475456,Cn1cc(C(=O)Nc2ccc([C@@H]3C[C@H]3NCC3CC3)cc2)cn1,311.18664,[M+H]+,20.0,val,Cn1cc(C(=O)Nc2ccc([C@@H]3C[C@H]3NCC3CC3)cc2)cn1 +475457,Cn1cc(C(=O)Nc2ccc([C@@H]3C[C@H]3NCC3CC3)cc2)cn1,311.18664,[M+H]+,20.0,val,Cn1cc(C(=O)Nc2ccc([C@@H]3C[C@H]3NCC3CC3)cc2)cn1 +475458,Cn1cc(C(=O)Nc2ccc([C@@H]3C[C@H]3NCC3CC3)cc2)cn1,311.18664,[M+H]+,60.0,val,Cn1cc(C(=O)Nc2ccc([C@@H]3C[C@H]3NCC3CC3)cc2)cn1 +475459,Cn1cc(C(=O)Nc2ccc([C@@H]3C[C@H]3NCC3CC3)cc2)cn1,311.18664,[M+H]+,15.0,val,Cn1cc(C(=O)Nc2ccc([C@@H]3C[C@H]3NCC3CC3)cc2)cn1 +475460,Cn1cc(C(=O)Nc2ccc([C@@H]3C[C@H]3NCC3CC3)cc2)cn1,311.18664,[M+H]+,20.0,val,Cn1cc(C(=O)Nc2ccc([C@@H]3C[C@H]3NCC3CC3)cc2)cn1 +475461,COc1ccccc1-c1c2nc(C)cc(NC(C)C)n2nc1C,311.18664,[M+H]+,20.0,val,COc1ccccc1-c1c(C)nn2c(NC(C)C)cc(C)nc12 +475462,COc1ccccc1-c1c2nc(C)cc(NC(C)C)n2nc1C,311.18664,[M+H]+,20.0,val,COc1ccccc1-c1c(C)nn2c(NC(C)C)cc(C)nc12 +475463,COc1ccccc1-c1c2nc(C)cc(NC(C)C)n2nc1C,311.18664,[M+H]+,60.0,val,COc1ccccc1-c1c(C)nn2c(NC(C)C)cc(C)nc12 +475464,COc1ccccc1-c1c2nc(C)cc(NC(C)C)n2nc1C,311.18664,[M+H]+,20.0,val,COc1ccccc1-c1c(C)nn2c(NC(C)C)cc(C)nc12 +475465,COc1ccccc1-c1c2nc(C)cc(NC(C)C)n2nc1C,311.18664,[M+H]+,45.0,val,COc1ccccc1-c1c(C)nn2c(NC(C)C)cc(C)nc12 +475466,COc1ccccc1-c1c2nc(C)cc(NC(C)C)n2nc1C,311.18664,[M+H]+,60.0,val,COc1ccccc1-c1c(C)nn2c(NC(C)C)cc(C)nc12 +475467,COc1ccccc1-c1c2nc(C)cc(NC(C)C)n2nc1C,311.18664,[M+H]+,20.0,val,COc1ccccc1-c1c(C)nn2c(NC(C)C)cc(C)nc12 +475468,COc1ccccc1-c1c2nc(C)cc(NC(C)C)n2nc1C,311.18664,[M+H]+,45.0,val,COc1ccccc1-c1c(C)nn2c(NC(C)C)cc(C)nc12 +475469,O=C(CCc1ccccc1)N1CCC(Nc2ccncn2)CC1,309.17208,[M-H]-,20.0,val,O=C(CCc1ccccc1)N1CCC(Nc2ccncn2)CC1 +475470,O=C(CCc1ccccc1)N1CCC(Nc2ccncn2)CC1,309.17208,[M-H]-,20.0,val,O=C(CCc1ccccc1)N1CCC(Nc2ccncn2)CC1 +475471,O=C(CCc1ccccc1)N1CCC(Nc2ccncn2)CC1,309.17208,[M-H]-,60.0,val,O=C(CCc1ccccc1)N1CCC(Nc2ccncn2)CC1 +475472,O=C(CCc1ccccc1)N1CCC(Nc2ccncn2)CC1,309.17208,[M-H]-,30.0,val,O=C(CCc1ccccc1)N1CCC(Nc2ccncn2)CC1 +475473,O=C(CCc1ccccc1)N1CCC(Nc2ccncn2)CC1,309.17208,[M-H]-,20.0,val,O=C(CCc1ccccc1)N1CCC(Nc2ccncn2)CC1 +475474,O=C(CCc1ccccc1)N1CCC(Nc2ccncn2)CC1,355.17756,[M+FA]-,20.0,val,O=C(CCc1ccccc1)N1CCC(Nc2ccncn2)CC1 +475475,O=C(CCc1ccccc1)N1CCC(Nc2ccncn2)CC1,355.17756,[M+FA]-,20.0,val,O=C(CCc1ccccc1)N1CCC(Nc2ccncn2)CC1 +475476,O=C(CCc1ccccc1)N1CCC(Nc2ccncn2)CC1,355.17756,[M+FA]-,60.0,val,O=C(CCc1ccccc1)N1CCC(Nc2ccncn2)CC1 +475477,O=C(CCc1ccccc1)N1CCC(Nc2ccncn2)CC1,355.17756,[M+FA]-,15.0,val,O=C(CCc1ccccc1)N1CCC(Nc2ccncn2)CC1 +475478,O=C(CCc1ccccc1)N1CCC(Nc2ccncn2)CC1,355.17756,[M+FA]-,20.0,val,O=C(CCc1ccccc1)N1CCC(Nc2ccncn2)CC1 +475479,CC(C)CC(C(=O)NCc1nc2ccccc2[nH]1)n1cccc1,309.17208,[M-H]-,20.0,val,CC(C)CC(C(=O)NCc1nc2ccccc2[nH]1)n1cccc1 +475480,CC(C)CC(C(=O)NCc1nc2ccccc2[nH]1)n1cccc1,309.17208,[M-H]-,20.0,val,CC(C)CC(C(=O)NCc1nc2ccccc2[nH]1)n1cccc1 +475481,CC(C)CC(C(=O)NCc1nc2ccccc2[nH]1)n1cccc1,309.17208,[M-H]-,45.0,val,CC(C)CC(C(=O)NCc1nc2ccccc2[nH]1)n1cccc1 +475482,CC(C)CC(C(=O)NCc1nc2ccccc2[nH]1)n1cccc1,309.17208,[M-H]-,60.0,val,CC(C)CC(C(=O)NCc1nc2ccccc2[nH]1)n1cccc1 +475483,CC(C)CC(C(=O)NCc1nc2ccccc2[nH]1)n1cccc1,309.17208,[M-H]-,20.0,val,CC(C)CC(C(=O)NCc1nc2ccccc2[nH]1)n1cccc1 +475484,CC(C)CC(C(=O)NCc1nc2ccccc2[nH]1)n1cccc1,309.17208,[M-H]-,45.0,val,CC(C)CC(C(=O)NCc1nc2ccccc2[nH]1)n1cccc1 +475485,CC(C)CC(C(=O)NCc1nc2ccccc2[nH]1)n1cccc1,309.17208,[M-H]-,20.0,val,CC(C)CC(C(=O)NCc1nc2ccccc2[nH]1)n1cccc1 +475486,CC(C)CC(C(=O)NCc1nc2ccccc2[nH]1)n1cccc1,309.17208,[M-H]-,60.0,val,CC(C)CC(C(=O)NCc1nc2ccccc2[nH]1)n1cccc1 +475487,CC(C)CC(C(=O)NCc1nc2ccccc2[nH]1)n1cccc1,345.14876,[M+Cl]-,20.0,val,CC(C)CC(C(=O)NCc1nc2ccccc2[nH]1)n1cccc1 +475488,CC(C)CC(C(=O)NCc1nc2ccccc2[nH]1)n1cccc1,345.14876,[M+Cl]-,20.0,val,CC(C)CC(C(=O)NCc1nc2ccccc2[nH]1)n1cccc1 +475489,CC(C)CC(C(=O)NCc1nc2ccccc2[nH]1)n1cccc1,345.14876,[M+Cl]-,60.0,val,CC(C)CC(C(=O)NCc1nc2ccccc2[nH]1)n1cccc1 +475490,CC(C)CC(C(=O)NCc1nc2ccccc2[nH]1)n1cccc1,345.14876,[M+Cl]-,15.0,val,CC(C)CC(C(=O)NCc1nc2ccccc2[nH]1)n1cccc1 +475491,CC(C)CC(C(=O)NCc1nc2ccccc2[nH]1)n1cccc1,345.14876,[M+Cl]-,20.0,val,CC(C)CC(C(=O)NCc1nc2ccccc2[nH]1)n1cccc1 +475492,CC(C)CC(C(=O)NCc1nc2ccccc2[nH]1)n1cccc1,355.17756,[M+FA]-,20.0,val,CC(C)CC(C(=O)NCc1nc2ccccc2[nH]1)n1cccc1 +475493,CC(C)CC(C(=O)NCc1nc2ccccc2[nH]1)n1cccc1,355.17756,[M+FA]-,20.0,val,CC(C)CC(C(=O)NCc1nc2ccccc2[nH]1)n1cccc1 +475494,CC(C)CC(C(=O)NCc1nc2ccccc2[nH]1)n1cccc1,355.17756,[M+FA]-,60.0,val,CC(C)CC(C(=O)NCc1nc2ccccc2[nH]1)n1cccc1 +475495,CC(C)CC(C(=O)NCc1nc2ccccc2[nH]1)n1cccc1,355.17756,[M+FA]-,15.0,val,CC(C)CC(C(=O)NCc1nc2ccccc2[nH]1)n1cccc1 +475496,CC(C)CC(C(=O)NCc1nc2ccccc2[nH]1)n1cccc1,355.17756,[M+FA]-,20.0,val,CC(C)CC(C(=O)NCc1nc2ccccc2[nH]1)n1cccc1 +475497,CC(C)Cc1nc2ccc(NC(=O)C(C)n3cccc3)cc2[nH]1,309.17208,[M-H]-,20.0,val,CC(C)Cc1nc2ccc(NC(=O)C(C)n3cccc3)cc2[nH]1 +475498,CC(C)Cc1nc2ccc(NC(=O)C(C)n3cccc3)cc2[nH]1,309.17208,[M-H]-,20.0,val,CC(C)Cc1nc2ccc(NC(=O)C(C)n3cccc3)cc2[nH]1 +475499,CC(C)Cc1nc2ccc(NC(=O)C(C)n3cccc3)cc2[nH]1,309.17208,[M-H]-,60.0,val,CC(C)Cc1nc2ccc(NC(=O)C(C)n3cccc3)cc2[nH]1 +475500,CC(C)Cc1nc2ccc(NC(=O)C(C)n3cccc3)cc2[nH]1,309.17208,[M-H]-,20.0,val,CC(C)Cc1nc2ccc(NC(=O)C(C)n3cccc3)cc2[nH]1 +475501,CC(C)Cc1nc2ccc(NC(=O)C(C)n3cccc3)cc2[nH]1,309.17208,[M-H]-,60.0,val,CC(C)Cc1nc2ccc(NC(=O)C(C)n3cccc3)cc2[nH]1 +475502,CC(C)Cc1nc2ccc(NC(=O)C(C)n3cccc3)cc2[nH]1,309.17208,[M-H]-,20.0,val,CC(C)Cc1nc2ccc(NC(=O)C(C)n3cccc3)cc2[nH]1 +475503,Cc1ccc(NC(=O)N(C)C2CN(c3ccccn3)C2)cc1C,309.17208,[M-H]-,20.0,val,Cc1ccc(NC(=O)N(C)C2CN(c3ccccn3)C2)cc1C +475504,Cc1ccc(NC(=O)N(C)C2CN(c3ccccn3)C2)cc1C,309.17208,[M-H]-,20.0,val,Cc1ccc(NC(=O)N(C)C2CN(c3ccccn3)C2)cc1C +475505,Cc1ccc(NC(=O)N(C)C2CN(c3ccccn3)C2)cc1C,309.17208,[M-H]-,60.0,val,Cc1ccc(NC(=O)N(C)C2CN(c3ccccn3)C2)cc1C +475506,Cc1ccc(NC(=O)N(C)C2CN(c3ccccn3)C2)cc1C,309.17208,[M-H]-,30.0,val,Cc1ccc(NC(=O)N(C)C2CN(c3ccccn3)C2)cc1C +475507,Cc1ccc(NC(=O)N(C)C2CN(c3ccccn3)C2)cc1C,309.17208,[M-H]-,20.0,val,Cc1ccc(NC(=O)N(C)C2CN(c3ccccn3)C2)cc1C +475508,CC(C)(C)c1ccc(C(=O)N2CC(Nc3ccncn3)C2)cc1,309.17208,[M-H]-,20.0,val,CC(C)(C)c1ccc(C(=O)N2CC(Nc3ccncn3)C2)cc1 +475509,CC(C)(C)c1ccc(C(=O)N2CC(Nc3ccncn3)C2)cc1,309.17208,[M-H]-,20.0,val,CC(C)(C)c1ccc(C(=O)N2CC(Nc3ccncn3)C2)cc1 +475510,CC(C)(C)c1ccc(C(=O)N2CC(Nc3ccncn3)C2)cc1,309.17208,[M-H]-,60.0,val,CC(C)(C)c1ccc(C(=O)N2CC(Nc3ccncn3)C2)cc1 +475511,CC(C)(C)c1ccc(C(=O)N2CC(Nc3ccncn3)C2)cc1,309.17208,[M-H]-,30.0,val,CC(C)(C)c1ccc(C(=O)N2CC(Nc3ccncn3)C2)cc1 +475512,CC(C)(C)c1ccc(C(=O)N2CC(Nc3ccncn3)C2)cc1,309.17208,[M-H]-,20.0,val,CC(C)(C)c1ccc(C(=O)N2CC(Nc3ccncn3)C2)cc1 +475513,CC(C)(C)c1ccc(C(=O)N2CC(Nc3ccncn3)C2)cc1,309.17208,[M-H]-,30.0,val,CC(C)(C)c1ccc(C(=O)N2CC(Nc3ccncn3)C2)cc1 +475514,CC(C)(C)c1ccc(C(=O)N2CC(Nc3ccncn3)C2)cc1,309.17208,[M-H]-,20.0,val,CC(C)(C)c1ccc(C(=O)N2CC(Nc3ccncn3)C2)cc1 +475515,CC(C)(C)c1ccc(C(=O)N2CC(Nc3ccncn3)C2)cc1,309.17208,[M-H]-,60.0,val,CC(C)(C)c1ccc(C(=O)N2CC(Nc3ccncn3)C2)cc1 +475516,CC(C)(C)c1ccc(C(=O)N2CC(Nc3ccncn3)C2)cc1,355.17756,[M+FA]-,20.0,val,CC(C)(C)c1ccc(C(=O)N2CC(Nc3ccncn3)C2)cc1 +475517,CC(C)(C)c1ccc(C(=O)N2CC(Nc3ccncn3)C2)cc1,355.17756,[M+FA]-,20.0,val,CC(C)(C)c1ccc(C(=O)N2CC(Nc3ccncn3)C2)cc1 +475518,CC(C)(C)c1ccc(C(=O)N2CC(Nc3ccncn3)C2)cc1,355.17756,[M+FA]-,60.0,val,CC(C)(C)c1ccc(C(=O)N2CC(Nc3ccncn3)C2)cc1 +475519,CC(C)(C)c1ccc(C(=O)N2CC(Nc3ccncn3)C2)cc1,355.17756,[M+FA]-,15.0,val,CC(C)(C)c1ccc(C(=O)N2CC(Nc3ccncn3)C2)cc1 +475520,CC(C)(C)c1ccc(C(=O)N2CC(Nc3ccncn3)C2)cc1,355.17756,[M+FA]-,20.0,val,CC(C)(C)c1ccc(C(=O)N2CC(Nc3ccncn3)C2)cc1 +475521,CC(C)(C)c1ccc(C(=O)N2CC(Nc3ccncn3)C2)cc1,355.17756,[M+FA]-,15.0,val,CC(C)(C)c1ccc(C(=O)N2CC(Nc3ccncn3)C2)cc1 +475522,CC(C)(C)c1ccc(C(=O)N2CC(Nc3ccncn3)C2)cc1,355.17756,[M+FA]-,20.0,val,CC(C)(C)c1ccc(C(=O)N2CC(Nc3ccncn3)C2)cc1 +475523,CC(C)(C)c1ccc(C(=O)N2CC(Nc3ccncn3)C2)cc1,355.17756,[M+FA]-,60.0,val,CC(C)(C)c1ccc(C(=O)N2CC(Nc3ccncn3)C2)cc1 +475524,CC(C)(C)c1cc(Nc2ccc(C(N)=O)cc2)nc(C2CC2)n1,309.17208,[M-H]-,20.0,val,CC(C)(C)c1cc(Nc2ccc(C(N)=O)cc2)nc(C2CC2)n1 +475525,CC(C)(C)c1cc(Nc2ccc(C(N)=O)cc2)nc(C2CC2)n1,309.17208,[M-H]-,20.0,val,CC(C)(C)c1cc(Nc2ccc(C(N)=O)cc2)nc(C2CC2)n1 +475526,CC(C)(C)c1cc(Nc2ccc(C(N)=O)cc2)nc(C2CC2)n1,309.17208,[M-H]-,60.0,val,CC(C)(C)c1cc(Nc2ccc(C(N)=O)cc2)nc(C2CC2)n1 +475527,CC(C)(C)c1cc(Nc2ccc(C(N)=O)cc2)nc(C2CC2)n1,309.17208,[M-H]-,20.0,val,CC(C)(C)c1cc(Nc2ccc(C(N)=O)cc2)nc(C2CC2)n1 +475528,CC(C)(C)c1cc(Nc2ccc(C(N)=O)cc2)nc(C2CC2)n1,309.17208,[M-H]-,20.0,val,CC(C)(C)c1cc(Nc2ccc(C(N)=O)cc2)nc(C2CC2)n1 +475529,CC(C)(C)c1cc(Nc2ccc(C(N)=O)cc2)nc(C2CC2)n1,309.17208,[M-H]-,60.0,val,CC(C)(C)c1cc(Nc2ccc(C(N)=O)cc2)nc(C2CC2)n1 +475530,CC(C)(C)c1cc(Nc2ccc(C(N)=O)cc2)nc(C2CC2)n1,345.14876,[M+Cl]-,20.0,val,CC(C)(C)c1cc(Nc2ccc(C(N)=O)cc2)nc(C2CC2)n1 +475531,CC(C)(C)c1cc(Nc2ccc(C(N)=O)cc2)nc(C2CC2)n1,355.17756,[M+FA]-,20.0,val,CC(C)(C)c1cc(Nc2ccc(C(N)=O)cc2)nc(C2CC2)n1 +475532,CC(C)(C)c1cc(Nc2ccc(C(N)=O)cc2)nc(C2CC2)n1,355.17756,[M+FA]-,20.0,val,CC(C)(C)c1cc(Nc2ccc(C(N)=O)cc2)nc(C2CC2)n1 +475533,CC(C)(C)c1cc(Nc2ccc(C(N)=O)cc2)nc(C2CC2)n1,355.17756,[M+FA]-,60.0,val,CC(C)(C)c1cc(Nc2ccc(C(N)=O)cc2)nc(C2CC2)n1 +475534,CC(C)(C)c1cc(Nc2ccc(C(N)=O)cc2)nc(C2CC2)n1,355.17756,[M+FA]-,15.0,val,CC(C)(C)c1cc(Nc2ccc(C(N)=O)cc2)nc(C2CC2)n1 +475535,CC(C)(C)c1cc(Nc2ccc(C(N)=O)cc2)nc(C2CC2)n1,355.17756,[M+FA]-,20.0,val,CC(C)(C)c1cc(Nc2ccc(C(N)=O)cc2)nc(C2CC2)n1 +475536,Cc1nc(C2CCN(C(=O)C3(c4ccccc4)CC3)CC2)n[nH]1,309.17208,[M-H]-,20.0,val,Cc1nc(C2CCN(C(=O)C3(c4ccccc4)CC3)CC2)n[nH]1 +475537,Cc1nc(C2CCN(C(=O)C3(c4ccccc4)CC3)CC2)n[nH]1,309.17208,[M-H]-,20.0,val,Cc1nc(C2CCN(C(=O)C3(c4ccccc4)CC3)CC2)n[nH]1 +475538,Cc1nc(C2CCN(C(=O)C3(c4ccccc4)CC3)CC2)n[nH]1,309.17208,[M-H]-,45.0,val,Cc1nc(C2CCN(C(=O)C3(c4ccccc4)CC3)CC2)n[nH]1 +475539,Cc1nc(C2CCN(C(=O)C3(c4ccccc4)CC3)CC2)n[nH]1,309.17208,[M-H]-,60.0,val,Cc1nc(C2CCN(C(=O)C3(c4ccccc4)CC3)CC2)n[nH]1 +475540,Cc1nc(C2CCN(C(=O)C3(c4ccccc4)CC3)CC2)n[nH]1,309.17208,[M-H]-,20.0,val,Cc1nc(C2CCN(C(=O)C3(c4ccccc4)CC3)CC2)n[nH]1 +475541,CC(C)CC(C(=O)NCc1nc2ccccc2[nH]1)n1cccc1,311.18664,[M+H]+,20.0,val,CC(C)CC(C(=O)NCc1nc2ccccc2[nH]1)n1cccc1 +475542,CC(C)CC(C(=O)NCc1nc2ccccc2[nH]1)n1cccc1,311.18664,[M+H]+,20.0,val,CC(C)CC(C(=O)NCc1nc2ccccc2[nH]1)n1cccc1 +475543,CC(C)CC(C(=O)NCc1nc2ccccc2[nH]1)n1cccc1,311.18664,[M+H]+,45.0,val,CC(C)CC(C(=O)NCc1nc2ccccc2[nH]1)n1cccc1 +475544,CC(C)CC(C(=O)NCc1nc2ccccc2[nH]1)n1cccc1,311.18664,[M+H]+,60.0,val,CC(C)CC(C(=O)NCc1nc2ccccc2[nH]1)n1cccc1 +475545,CC(C)CC(C(=O)NCc1nc2ccccc2[nH]1)n1cccc1,311.18664,[M+H]+,20.0,val,CC(C)CC(C(=O)NCc1nc2ccccc2[nH]1)n1cccc1 +475546,CC(C)CC(C(=O)NCc1nc2ccccc2[nH]1)n1cccc1,311.18664,[M+H]+,20.0,val,CC(C)CC(C(=O)NCc1nc2ccccc2[nH]1)n1cccc1 +475547,CC(C)CC(C(=O)NCc1nc2ccccc2[nH]1)n1cccc1,311.18664,[M+H]+,45.0,val,CC(C)CC(C(=O)NCc1nc2ccccc2[nH]1)n1cccc1 +475548,CC(C)CC(C(=O)NCc1nc2ccccc2[nH]1)n1cccc1,311.18664,[M+H]+,60.0,val,CC(C)CC(C(=O)NCc1nc2ccccc2[nH]1)n1cccc1 +475549,Cc1cc(N2CCC(COc3ccccn3)C2)nc(C2CC2)n1,311.18664,[M+H]+,20.0,val,Cc1cc(N2CCC(COc3ccccn3)C2)nc(C2CC2)n1 +475550,Cc1cc(N2CCC(COc3ccccn3)C2)nc(C2CC2)n1,311.18664,[M+H]+,20.0,val,Cc1cc(N2CCC(COc3ccccn3)C2)nc(C2CC2)n1 +475551,Cc1cc(N2CCC(COc3ccccn3)C2)nc(C2CC2)n1,311.18664,[M+H]+,45.0,val,Cc1cc(N2CCC(COc3ccccn3)C2)nc(C2CC2)n1 +475552,Cc1cc(N2CCC(COc3ccccn3)C2)nc(C2CC2)n1,311.18664,[M+H]+,60.0,val,Cc1cc(N2CCC(COc3ccccn3)C2)nc(C2CC2)n1 +475553,Cc1cc(N2CCC(COc3ccccn3)C2)nc(C2CC2)n1,311.18664,[M+H]+,20.0,val,Cc1cc(N2CCC(COc3ccccn3)C2)nc(C2CC2)n1 +475554,Cc1cc(N2CCC(COc3ccccn3)C2)nc(C2CC2)n1,311.18664,[M+H]+,60.0,val,Cc1cc(N2CCC(COc3ccccn3)C2)nc(C2CC2)n1 +475555,Cc1cc(N2CCC(COc3ccccn3)C2)nc(C2CC2)n1,311.18664,[M+H]+,20.0,val,Cc1cc(N2CCC(COc3ccccn3)C2)nc(C2CC2)n1 +475556,Cc1cc(N2CCC(COc3ccccn3)C2)nc(C2CC2)n1,311.18664,[M+H]+,45.0,val,Cc1cc(N2CCC(COc3ccccn3)C2)nc(C2CC2)n1 +475557,CC1(C)CC1C(=O)N1CC2CN(c3ccc(C#N)cn3)CC2C1,311.18664,[M+H]+,20.0,val,CC1(C)CC1C(=O)N1CC2CN(c3ccc(C#N)cn3)CC2C1 +475558,CC1(C)CC1C(=O)N1CC2CN(c3ccc(C#N)cn3)CC2C1,311.18664,[M+H]+,20.0,val,CC1(C)CC1C(=O)N1CC2CN(c3ccc(C#N)cn3)CC2C1 +475559,CC1(C)CC1C(=O)N1CC2CN(c3ccc(C#N)cn3)CC2C1,311.18664,[M+H]+,60.0,val,CC1(C)CC1C(=O)N1CC2CN(c3ccc(C#N)cn3)CC2C1 +475560,CC1(C)CC1C(=O)N1CC2CN(c3ccc(C#N)cn3)CC2C1,311.18664,[M+H]+,30.0,val,CC1(C)CC1C(=O)N1CC2CN(c3ccc(C#N)cn3)CC2C1 +475561,CC1(C)CC1C(=O)N1CC2CN(c3ccc(C#N)cn3)CC2C1,311.18664,[M+H]+,20.0,val,CC1(C)CC1C(=O)N1CC2CN(c3ccc(C#N)cn3)CC2C1 +475562,CC1(C)CC1C(=O)N1CC2CN(c3ccc(C#N)cn3)CC2C1,311.18664,[M+H]+,20.0,val,CC1(C)CC1C(=O)N1CC2CN(c3ccc(C#N)cn3)CC2C1 +475563,CC1(C)CC1C(=O)N1CC2CN(c3ccc(C#N)cn3)CC2C1,311.18664,[M+H]+,30.0,val,CC1(C)CC1C(=O)N1CC2CN(c3ccc(C#N)cn3)CC2C1 +475564,CC1(C)CC1C(=O)N1CC2CN(c3ccc(C#N)cn3)CC2C1,311.18664,[M+H]+,60.0,val,CC1(C)CC1C(=O)N1CC2CN(c3ccc(C#N)cn3)CC2C1 +475565,CC(C)(C)c1ccc(C(=O)N2CC(Nc3ccncn3)C2)cc1,311.18664,[M+H]+,20.0,val,CC(C)(C)c1ccc(C(=O)N2CC(Nc3ccncn3)C2)cc1 +475566,CC(C)(C)c1ccc(C(=O)N2CC(Nc3ccncn3)C2)cc1,311.18664,[M+H]+,20.0,val,CC(C)(C)c1ccc(C(=O)N2CC(Nc3ccncn3)C2)cc1 +475567,CC(C)(C)c1ccc(C(=O)N2CC(Nc3ccncn3)C2)cc1,311.18664,[M+H]+,60.0,val,CC(C)(C)c1ccc(C(=O)N2CC(Nc3ccncn3)C2)cc1 +475568,CC(C)(C)c1ccc(C(=O)N2CC(Nc3ccncn3)C2)cc1,311.18664,[M+H]+,30.0,val,CC(C)(C)c1ccc(C(=O)N2CC(Nc3ccncn3)C2)cc1 +475569,CC(C)(C)c1ccc(C(=O)N2CC(Nc3ccncn3)C2)cc1,311.18664,[M+H]+,20.0,val,CC(C)(C)c1ccc(C(=O)N2CC(Nc3ccncn3)C2)cc1 +475570,CC(C)(C)c1ccc(C(=O)N2CC(Nc3ccncn3)C2)cc1,311.18664,[M+H]+,30.0,val,CC(C)(C)c1ccc(C(=O)N2CC(Nc3ccncn3)C2)cc1 +475571,CC(C)(C)c1ccc(C(=O)N2CC(Nc3ccncn3)C2)cc1,311.18664,[M+H]+,60.0,val,CC(C)(C)c1ccc(C(=O)N2CC(Nc3ccncn3)C2)cc1 +475572,CC(C)(C)c1ccc(C(=O)N2CC(Nc3ccncn3)C2)cc1,311.18664,[M+H]+,20.0,val,CC(C)(C)c1ccc(C(=O)N2CC(Nc3ccncn3)C2)cc1 +475573,Cc1nc(C2CCN(C(=O)C3(c4ccccc4)CC3)CC2)n[nH]1,311.18664,[M+H]+,20.0,val,Cc1nc(C2CCN(C(=O)C3(c4ccccc4)CC3)CC2)n[nH]1 +475574,Cc1nc(C2CCN(C(=O)C3(c4ccccc4)CC3)CC2)n[nH]1,311.18664,[M+H]+,20.0,val,Cc1nc(C2CCN(C(=O)C3(c4ccccc4)CC3)CC2)n[nH]1 +475575,Cc1nc(C2CCN(C(=O)C3(c4ccccc4)CC3)CC2)n[nH]1,311.18664,[M+H]+,60.0,val,Cc1nc(C2CCN(C(=O)C3(c4ccccc4)CC3)CC2)n[nH]1 +475576,Cc1nc(C2CCN(C(=O)C3(c4ccccc4)CC3)CC2)n[nH]1,311.18664,[M+H]+,30.0,val,Cc1nc(C2CCN(C(=O)C3(c4ccccc4)CC3)CC2)n[nH]1 +475577,Cc1nc(C2CCN(C(=O)C3(c4ccccc4)CC3)CC2)n[nH]1,311.18664,[M+H]+,20.0,val,Cc1nc(C2CCN(C(=O)C3(c4ccccc4)CC3)CC2)n[nH]1 +475578,Cc1nc(C2CCN(C(=O)C3(c4ccccc4)CC3)CC2)n[nH]1,311.18664,[M+H]+,30.0,val,Cc1nc(C2CCN(C(=O)C3(c4ccccc4)CC3)CC2)n[nH]1 +475579,Cc1nc(C2CCN(C(=O)C3(c4ccccc4)CC3)CC2)n[nH]1,311.18664,[M+H]+,20.0,val,Cc1nc(C2CCN(C(=O)C3(c4ccccc4)CC3)CC2)n[nH]1 +475580,Cc1nc(C2CCN(C(=O)C3(c4ccccc4)CC3)CC2)n[nH]1,311.18664,[M+H]+,60.0,val,Cc1nc(C2CCN(C(=O)C3(c4ccccc4)CC3)CC2)n[nH]1 +475581,CC(C)Cc1nc2ccc(NC(=O)C(C)n3cccc3)cc2[nH]1,311.18664,[M+H]+,20.0,val,CC(C)Cc1nc2ccc(NC(=O)C(C)n3cccc3)cc2[nH]1 +475582,CC(C)Cc1nc2ccc(NC(=O)C(C)n3cccc3)cc2[nH]1,311.18664,[M+H]+,20.0,val,CC(C)Cc1nc2ccc(NC(=O)C(C)n3cccc3)cc2[nH]1 +475583,CC(C)Cc1nc2ccc(NC(=O)C(C)n3cccc3)cc2[nH]1,311.18664,[M+H]+,45.0,val,CC(C)Cc1nc2ccc(NC(=O)C(C)n3cccc3)cc2[nH]1 +475584,CC(C)Cc1nc2ccc(NC(=O)C(C)n3cccc3)cc2[nH]1,311.18664,[M+H]+,60.0,val,CC(C)Cc1nc2ccc(NC(=O)C(C)n3cccc3)cc2[nH]1 +475585,CC(C)Cc1nc2ccc(NC(=O)C(C)n3cccc3)cc2[nH]1,311.18664,[M+H]+,20.0,val,CC(C)Cc1nc2ccc(NC(=O)C(C)n3cccc3)cc2[nH]1 +475586,CC(C)Cc1nc2ccc(NC(=O)C(C)n3cccc3)cc2[nH]1,311.18664,[M+H]+,20.0,val,CC(C)Cc1nc2ccc(NC(=O)C(C)n3cccc3)cc2[nH]1 +475587,CC(C)Cc1nc2ccc(NC(=O)C(C)n3cccc3)cc2[nH]1,311.18664,[M+H]+,60.0,val,CC(C)Cc1nc2ccc(NC(=O)C(C)n3cccc3)cc2[nH]1 +475588,CC(C)Cc1nc2ccc(NC(=O)C(C)n3cccc3)cc2[nH]1,311.18664,[M+H]+,45.0,val,CC(C)Cc1nc2ccc(NC(=O)C(C)n3cccc3)cc2[nH]1 +475589,O=c1ccc(C2CC2)nn1C1CCN(Cc2cccnc2)CC1,311.18664,[M+H]+,20.0,val,O=c1ccc(C2CC2)nn1C1CCN(Cc2cccnc2)CC1 +475590,O=c1ccc(C2CC2)nn1C1CCN(Cc2cccnc2)CC1,311.18664,[M+H]+,20.0,val,O=c1ccc(C2CC2)nn1C1CCN(Cc2cccnc2)CC1 +475591,O=c1ccc(C2CC2)nn1C1CCN(Cc2cccnc2)CC1,311.18664,[M+H]+,60.0,val,O=c1ccc(C2CC2)nn1C1CCN(Cc2cccnc2)CC1 +475592,O=c1ccc(C2CC2)nn1C1CCN(Cc2cccnc2)CC1,311.18664,[M+H]+,30.0,val,O=c1ccc(C2CC2)nn1C1CCN(Cc2cccnc2)CC1 +475593,O=c1ccc(C2CC2)nn1C1CCN(Cc2cccnc2)CC1,311.18664,[M+H]+,20.0,val,O=c1ccc(C2CC2)nn1C1CCN(Cc2cccnc2)CC1 +475594,O=c1ccc(C2CC2)nn1C1CCN(Cc2cccnc2)CC1,311.18664,[M+H]+,60.0,val,O=c1ccc(C2CC2)nn1C1CCN(Cc2cccnc2)CC1 +475595,O=c1ccc(C2CC2)nn1C1CCN(Cc2cccnc2)CC1,311.18664,[M+H]+,30.0,val,O=c1ccc(C2CC2)nn1C1CCN(Cc2cccnc2)CC1 +475596,O=c1ccc(C2CC2)nn1C1CCN(Cc2cccnc2)CC1,311.18664,[M+H]+,20.0,val,O=c1ccc(C2CC2)nn1C1CCN(Cc2cccnc2)CC1 +475597,Cc1ccc(N(C)C(=O)N2CCN(c3ccccn3)CC2)cc1,311.18664,[M+H]+,20.0,val,Cc1ccc(N(C)C(=O)N2CCN(c3ccccn3)CC2)cc1 +475598,Cc1ccc(N(C)C(=O)N2CCN(c3ccccn3)CC2)cc1,311.18664,[M+H]+,20.0,val,Cc1ccc(N(C)C(=O)N2CCN(c3ccccn3)CC2)cc1 +475599,Cc1ccc(N(C)C(=O)N2CCN(c3ccccn3)CC2)cc1,311.18664,[M+H]+,60.0,val,Cc1ccc(N(C)C(=O)N2CCN(c3ccccn3)CC2)cc1 +475600,Cc1ccc(N(C)C(=O)N2CCN(c3ccccn3)CC2)cc1,311.18664,[M+H]+,30.0,val,Cc1ccc(N(C)C(=O)N2CCN(c3ccccn3)CC2)cc1 +475601,Cc1ccc(N(C)C(=O)N2CCN(c3ccccn3)CC2)cc1,311.18664,[M+H]+,20.0,val,Cc1ccc(N(C)C(=O)N2CCN(c3ccccn3)CC2)cc1 +475602,Cc1ccc(N(C)C(=O)N2CCN(c3ccccn3)CC2)cc1,311.18664,[M+H]+,30.0,val,Cc1ccc(N(C)C(=O)N2CCN(c3ccccn3)CC2)cc1 +475603,Cc1ccc(N(C)C(=O)N2CCN(c3ccccn3)CC2)cc1,311.18664,[M+H]+,60.0,val,Cc1ccc(N(C)C(=O)N2CCN(c3ccccn3)CC2)cc1 +475604,Cc1ccc(N(C)C(=O)N2CCN(c3ccccn3)CC2)cc1,311.18664,[M+H]+,20.0,val,Cc1ccc(N(C)C(=O)N2CCN(c3ccccn3)CC2)cc1 +475605,O=C(CCc1ccccc1)N1CCC(Nc2ccncn2)CC1,311.18664,[M+H]+,20.0,val,O=C(CCc1ccccc1)N1CCC(Nc2ccncn2)CC1 +475606,O=C(CCc1ccccc1)N1CCC(Nc2ccncn2)CC1,311.18664,[M+H]+,20.0,val,O=C(CCc1ccccc1)N1CCC(Nc2ccncn2)CC1 +475607,O=C(CCc1ccccc1)N1CCC(Nc2ccncn2)CC1,311.18664,[M+H]+,60.0,val,O=C(CCc1ccccc1)N1CCC(Nc2ccncn2)CC1 +475608,O=C(CCc1ccccc1)N1CCC(Nc2ccncn2)CC1,311.18664,[M+H]+,30.0,val,O=C(CCc1ccccc1)N1CCC(Nc2ccncn2)CC1 +475609,O=C(CCc1ccccc1)N1CCC(Nc2ccncn2)CC1,311.18664,[M+H]+,20.0,val,O=C(CCc1ccccc1)N1CCC(Nc2ccncn2)CC1 +475610,O=C(CCc1ccccc1)N1CCC(Nc2ccncn2)CC1,311.18664,[M+H]+,45.0,val,O=C(CCc1ccccc1)N1CCC(Nc2ccncn2)CC1 +475611,O=C(CCc1ccccc1)N1CCC(Nc2ccncn2)CC1,311.18664,[M+H]+,20.0,val,O=C(CCc1ccccc1)N1CCC(Nc2ccncn2)CC1 +475612,O=C(CCc1ccccc1)N1CCC(Nc2ccncn2)CC1,311.18664,[M+H]+,45.0,val,O=C(CCc1ccccc1)N1CCC(Nc2ccncn2)CC1 +475613,O=C(CCc1ccccc1)N1CCC(Nc2ccncn2)CC1,311.18664,[M+H]+,60.0,val,O=C(CCc1ccccc1)N1CCC(Nc2ccncn2)CC1 +475614,Cc1ccc(-n2cc(C(=O)NCCC3=CCCCC3)nn2)cc1,311.18664,[M+H]+,20.0,val,Cc1ccc(-n2cc(C(=O)NCCC3=CCCCC3)nn2)cc1 +475615,Cc1ccc(-n2cc(C(=O)NCCC3=CCCCC3)nn2)cc1,311.18664,[M+H]+,20.0,val,Cc1ccc(-n2cc(C(=O)NCCC3=CCCCC3)nn2)cc1 +475616,Cc1ccc(-n2cc(C(=O)NCCC3=CCCCC3)nn2)cc1,311.18664,[M+H]+,60.0,val,Cc1ccc(-n2cc(C(=O)NCCC3=CCCCC3)nn2)cc1 +475617,Cc1ccc(-n2cc(C(=O)NCCC3=CCCCC3)nn2)cc1,311.18664,[M+H]+,30.0,val,Cc1ccc(-n2cc(C(=O)NCCC3=CCCCC3)nn2)cc1 +475618,Cc1ccc(-n2cc(C(=O)NCCC3=CCCCC3)nn2)cc1,311.18664,[M+H]+,20.0,val,Cc1ccc(-n2cc(C(=O)NCCC3=CCCCC3)nn2)cc1 +475619,CC(C)(C)c1cc(Nc2ccc(C(N)=O)cc2)nc(C2CC2)n1,311.18664,[M+H]+,20.0,val,CC(C)(C)c1cc(Nc2ccc(C(N)=O)cc2)nc(C2CC2)n1 +475620,CC(C)(C)c1cc(Nc2ccc(C(N)=O)cc2)nc(C2CC2)n1,311.18664,[M+H]+,20.0,val,CC(C)(C)c1cc(Nc2ccc(C(N)=O)cc2)nc(C2CC2)n1 +475621,CC(C)(C)c1cc(Nc2ccc(C(N)=O)cc2)nc(C2CC2)n1,311.18664,[M+H]+,60.0,val,CC(C)(C)c1cc(Nc2ccc(C(N)=O)cc2)nc(C2CC2)n1 +475622,CC(C)(C)c1cc(Nc2ccc(C(N)=O)cc2)nc(C2CC2)n1,311.18664,[M+H]+,60.0,val,CC(C)(C)c1cc(Nc2ccc(C(N)=O)cc2)nc(C2CC2)n1 +475623,COc1ccccc1-c1c(C)nn2c(NC(C)C)cc(C)nc12,311.18664,[M+H]+,20.0,val,COc1ccccc1-c1c(C)nn2c(NC(C)C)cc(C)nc12 +475624,COc1ccccc1-c1c(C)nn2c(NC(C)C)cc(C)nc12,311.18664,[M+H]+,20.0,val,COc1ccccc1-c1c(C)nn2c(NC(C)C)cc(C)nc12 +475625,COc1ccccc1-c1c(C)nn2c(NC(C)C)cc(C)nc12,311.18664,[M+H]+,45.0,val,COc1ccccc1-c1c(C)nn2c(NC(C)C)cc(C)nc12 +475626,COc1ccccc1-c1c(C)nn2c(NC(C)C)cc(C)nc12,311.18664,[M+H]+,60.0,val,COc1ccccc1-c1c(C)nn2c(NC(C)C)cc(C)nc12 +475627,COc1ccccc1-c1c(C)nn2c(NC(C)C)cc(C)nc12,311.18664,[M+H]+,20.0,val,COc1ccccc1-c1c(C)nn2c(NC(C)C)cc(C)nc12 +475628,COc1ccccc1-c1c(C)nn2c(NC(C)C)cc(C)nc12,311.18664,[M+H]+,45.0,val,COc1ccccc1-c1c(C)nn2c(NC(C)C)cc(C)nc12 +475629,COc1ccccc1-c1c(C)nn2c(NC(C)C)cc(C)nc12,311.18664,[M+H]+,20.0,val,COc1ccccc1-c1c(C)nn2c(NC(C)C)cc(C)nc12 +475630,COc1ccccc1-c1c(C)nn2c(NC(C)C)cc(C)nc12,311.18664,[M+H]+,60.0,val,COc1ccccc1-c1c(C)nn2c(NC(C)C)cc(C)nc12 +475631,Cc1ccccc1-c1cc(N2CCN(C)CC2)ncc1C(N)=O,311.18664,[M+H]+,20.0,val,Cc1ccccc1-c1cc(N2CCN(C)CC2)ncc1C(N)=O +475632,Cc1ccccc1-c1cc(N2CCN(C)CC2)ncc1C(N)=O,311.18664,[M+H]+,20.0,val,Cc1ccccc1-c1cc(N2CCN(C)CC2)ncc1C(N)=O +475633,Cc1ccccc1-c1cc(N2CCN(C)CC2)ncc1C(N)=O,311.18664,[M+H]+,30.0,val,Cc1ccccc1-c1cc(N2CCN(C)CC2)ncc1C(N)=O +475634,Cc1ccccc1-c1cc(N2CCN(C)CC2)ncc1C(N)=O,311.18664,[M+H]+,60.0,val,Cc1ccccc1-c1cc(N2CCN(C)CC2)ncc1C(N)=O +475635,Cc1ccccc1-c1cc(N2CCN(C)CC2)ncc1C(N)=O,311.18664,[M+H]+,20.0,val,Cc1ccccc1-c1cc(N2CCN(C)CC2)ncc1C(N)=O +475636,Cc1ccccc1-c1cc(N2CCN(C)CC2)ncc1C(N)=O,311.18664,[M+H]+,45.0,val,Cc1ccccc1-c1cc(N2CCN(C)CC2)ncc1C(N)=O +475637,Cc1ccccc1-c1cc(N2CCN(C)CC2)ncc1C(N)=O,311.18664,[M+H]+,60.0,val,Cc1ccccc1-c1cc(N2CCN(C)CC2)ncc1C(N)=O +475638,Cc1ccccc1-c1cc(N2CCN(C)CC2)ncc1C(N)=O,311.18664,[M+H]+,20.0,val,Cc1ccccc1-c1cc(N2CCN(C)CC2)ncc1C(N)=O +475639,COc1ccccc1N1CCN(c2ccnc(C3CC3)n2)CC1,311.18664,[M+H]+,20.0,val,COc1ccccc1N1CCN(c2ccnc(C3CC3)n2)CC1 +475640,COc1ccccc1N1CCN(c2ccnc(C3CC3)n2)CC1,311.18664,[M+H]+,20.0,val,COc1ccccc1N1CCN(c2ccnc(C3CC3)n2)CC1 +475641,COc1ccccc1N1CCN(c2ccnc(C3CC3)n2)CC1,311.18664,[M+H]+,45.0,val,COc1ccccc1N1CCN(c2ccnc(C3CC3)n2)CC1 +475642,COc1ccccc1N1CCN(c2ccnc(C3CC3)n2)CC1,311.18664,[M+H]+,60.0,val,COc1ccccc1N1CCN(c2ccnc(C3CC3)n2)CC1 +475643,COc1ccccc1N1CCN(c2ccnc(C3CC3)n2)CC1,311.18664,[M+H]+,20.0,val,COc1ccccc1N1CCN(c2ccnc(C3CC3)n2)CC1 +475644,COc1ccccc1N1CCN(c2ccnc(C3CC3)n2)CC1,311.18664,[M+H]+,20.0,val,COc1ccccc1N1CCN(c2ccnc(C3CC3)n2)CC1 +475645,COc1ccccc1N1CCN(c2ccnc(C3CC3)n2)CC1,311.18664,[M+H]+,60.0,val,COc1ccccc1N1CCN(c2ccnc(C3CC3)n2)CC1 +475646,Cc1ccc(NC(=O)N(C)C2CN(c3ccccn3)C2)cc1C,311.18664,[M+H]+,20.0,val,Cc1ccc(NC(=O)N(C)C2CN(c3ccccn3)C2)cc1C +475647,Cc1ccc(NC(=O)N(C)C2CN(c3ccccn3)C2)cc1C,311.18664,[M+H]+,20.0,val,Cc1ccc(NC(=O)N(C)C2CN(c3ccccn3)C2)cc1C +475648,Cc1ccc(NC(=O)N(C)C2CN(c3ccccn3)C2)cc1C,311.18664,[M+H]+,60.0,val,Cc1ccc(NC(=O)N(C)C2CN(c3ccccn3)C2)cc1C +475649,Cc1ccc(NC(=O)N(C)C2CN(c3ccccn3)C2)cc1C,311.18664,[M+H]+,30.0,val,Cc1ccc(NC(=O)N(C)C2CN(c3ccccn3)C2)cc1C +475650,Cc1ccc(NC(=O)N(C)C2CN(c3ccccn3)C2)cc1C,311.18664,[M+H]+,20.0,val,Cc1ccc(NC(=O)N(C)C2CN(c3ccccn3)C2)cc1C +475651,Cc1ccc(NC(=O)N(C)C2CN(c3ccccn3)C2)cc1C,311.18664,[M+H]+,30.0,val,Cc1ccc(NC(=O)N(C)C2CN(c3ccccn3)C2)cc1C +475652,Cc1ccc(NC(=O)N(C)C2CN(c3ccccn3)C2)cc1C,311.18664,[M+H]+,20.0,val,Cc1ccc(NC(=O)N(C)C2CN(c3ccccn3)C2)cc1C +475653,Cc1ccc(NC(=O)N(C)C2CN(c3ccccn3)C2)cc1C,311.18664,[M+H]+,60.0,val,Cc1ccc(NC(=O)N(C)C2CN(c3ccccn3)C2)cc1C +475654,O=C(Cc1csc(-c2ccccn2)n1)NCC1CN2CCCC2CO1,359.15362,[M+H]+,20.0,val,O=C(Cc1csc(-c2ccccn2)n1)NCC1CN2CCCC2CO1 +475655,O=C(Cc1csc(-c2ccccn2)n1)NCC1CN2CCCC2CO1,359.15362,[M+H]+,20.0,val,O=C(Cc1csc(-c2ccccn2)n1)NCC1CN2CCCC2CO1 +475656,O=C(Cc1csc(-c2ccccn2)n1)NCC1CN2CCCC2CO1,359.15362,[M+H]+,30.0,val,O=C(Cc1csc(-c2ccccn2)n1)NCC1CN2CCCC2CO1 +475657,O=C(Cc1csc(-c2ccccn2)n1)NCC1CN2CCCC2CO1,359.15362,[M+H]+,60.0,val,O=C(Cc1csc(-c2ccccn2)n1)NCC1CN2CCCC2CO1 +475658,O=C(Cc1csc(-c2ccccn2)n1)NCC1CN2CCCC2CO1,359.15362,[M+H]+,15.0,val,O=C(Cc1csc(-c2ccccn2)n1)NCC1CN2CCCC2CO1 +475659,O=C(Cc1csc(-c2ccccn2)n1)NCC1CN2CCCC2CO1,359.15362,[M+H]+,20.0,val,O=C(Cc1csc(-c2ccccn2)n1)NCC1CN2CCCC2CO1 +475660,O=C(Cc1csc(-c2ccccn2)n1)NCC1CN2CCCC2CO1,359.15362,[M+H]+,60.0,val,O=C(Cc1csc(-c2ccccn2)n1)NCC1CN2CCCC2CO1 +475661,O=C(Cc1csc(-c2ccccn2)n1)NCC1CN2CCCC2CO1,359.15362,[M+H]+,20.0,val,O=C(Cc1csc(-c2ccccn2)n1)NCC1CN2CCCC2CO1 +475662,CCSc1ccccc1C(=O)N1CCC(n2cc(NC(C)=O)cn2)C1,357.13907,[M-H]-,20.0,val,CCSc1ccccc1C(=O)N1CCC(n2cc(NC(C)=O)cn2)C1 +475663,CCSc1ccccc1C(=O)N1CCC(n2cc(NC(C)=O)cn2)C1,357.13907,[M-H]-,60.0,val,CCSc1ccccc1C(=O)N1CCC(n2cc(NC(C)=O)cn2)C1 +475664,CCSc1ccccc1C(=O)N1CCC(n2cc(NC(C)=O)cn2)C1,403.14455,[M+FA]-,20.0,val,CCSc1ccccc1C(=O)N1CCC(n2cc(NC(C)=O)cn2)C1 +475665,CCSc1ccccc1C(=O)N1CCC(n2cc(NC(C)=O)cn2)C1,403.14455,[M+FA]-,20.0,val,CCSc1ccccc1C(=O)N1CCC(n2cc(NC(C)=O)cn2)C1 +475666,CCSc1ccccc1C(=O)N1CCC(n2cc(NC(C)=O)cn2)C1,403.14455,[M+FA]-,60.0,val,CCSc1ccccc1C(=O)N1CCC(n2cc(NC(C)=O)cn2)C1 +475667,CCSc1ccccc1C(=O)N1CCC(n2cc(NC(C)=O)cn2)C1,403.14455,[M+FA]-,15.0,val,CCSc1ccccc1C(=O)N1CCC(n2cc(NC(C)=O)cn2)C1 +475668,CCSc1ccccc1C(=O)N1CCC(n2cc(NC(C)=O)cn2)C1,403.14455,[M+FA]-,20.0,val,CCSc1ccccc1C(=O)N1CCC(n2cc(NC(C)=O)cn2)C1 +475669,O=C(Cc1ccsc1)N1CCN(C(=O)c2cnn3c2CCCC3)CC1,359.15362,[M+H]+,20.0,val,O=C(Cc1ccsc1)N1CCN(C(=O)c2cnn3c2CCCC3)CC1 +475670,O=C(Cc1ccsc1)N1CCN(C(=O)c2cnn3c2CCCC3)CC1,359.15362,[M+H]+,20.0,val,O=C(Cc1ccsc1)N1CCN(C(=O)c2cnn3c2CCCC3)CC1 +475671,O=C(Cc1ccsc1)N1CCN(C(=O)c2cnn3c2CCCC3)CC1,359.15362,[M+H]+,60.0,val,O=C(Cc1ccsc1)N1CCN(C(=O)c2cnn3c2CCCC3)CC1 +475672,O=C(Cc1ccsc1)N1CCN(C(=O)c2cnn3c2CCCC3)CC1,359.15362,[M+H]+,15.0,val,O=C(Cc1ccsc1)N1CCN(C(=O)c2cnn3c2CCCC3)CC1 +475673,O=C(Cc1ccsc1)N1CCN(C(=O)c2cnn3c2CCCC3)CC1,359.15362,[M+H]+,20.0,val,O=C(Cc1ccsc1)N1CCN(C(=O)c2cnn3c2CCCC3)CC1 +475674,CCSc1ccccc1C(=O)N1CCC(n2cc(NC(C)=O)cn2)C1,359.15362,[M+H]+,20.0,val,CCSc1ccccc1C(=O)N1CCC(n2cc(NC(C)=O)cn2)C1 +475675,CCSc1ccccc1C(=O)N1CCC(n2cc(NC(C)=O)cn2)C1,359.15362,[M+H]+,20.0,val,CCSc1ccccc1C(=O)N1CCC(n2cc(NC(C)=O)cn2)C1 +475676,CCSc1ccccc1C(=O)N1CCC(n2cc(NC(C)=O)cn2)C1,359.15362,[M+H]+,60.0,val,CCSc1ccccc1C(=O)N1CCC(n2cc(NC(C)=O)cn2)C1 +475677,CCSc1ccccc1C(=O)N1CCC(n2cc(NC(C)=O)cn2)C1,359.15362,[M+H]+,30.0,val,CCSc1ccccc1C(=O)N1CCC(n2cc(NC(C)=O)cn2)C1 +475678,CCSc1ccccc1C(=O)N1CCC(n2cc(NC(C)=O)cn2)C1,359.15362,[M+H]+,20.0,val,CCSc1ccccc1C(=O)N1CCC(n2cc(NC(C)=O)cn2)C1 +475679,CCSc1ccccc1C(=O)N1CCC(n2cc(NC(C)=O)cn2)C1,359.15362,[M+H]+,60.0,val,CCSc1ccccc1C(=O)N1CCC(n2cc(NC(C)=O)cn2)C1 +475680,CCSc1ccccc1C(=O)N1CCC(n2cc(NC(C)=O)cn2)C1,359.15362,[M+H]+,30.0,val,CCSc1ccccc1C(=O)N1CCC(n2cc(NC(C)=O)cn2)C1 +475681,CCSc1ccccc1C(=O)N1CCC(n2cc(NC(C)=O)cn2)C1,359.15362,[M+H]+,20.0,val,CCSc1ccccc1C(=O)N1CCC(n2cc(NC(C)=O)cn2)C1 +475682,Cc1c(C2CC2)[nH]nc1NC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,373.13399,[M-H]-,20.0,val,Cc1c(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)n[nH]c1C1CC1 +475683,Cc1c(C2CC2)[nH]nc1NC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,373.13399,[M-H]-,20.0,val,Cc1c(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)n[nH]c1C1CC1 +475684,Cc1c(C2CC2)[nH]nc1NC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,373.13399,[M-H]-,60.0,val,Cc1c(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)n[nH]c1C1CC1 +475685,Cc1c(C2CC2)[nH]nc1NC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,373.13399,[M-H]-,20.0,val,Cc1c(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)n[nH]c1C1CC1 +475686,Cc1c(C2CC2)[nH]nc1NC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,373.13399,[M-H]-,45.0,val,Cc1c(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)n[nH]c1C1CC1 +475687,Cc1c(C2CC2)[nH]nc1NC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,373.13399,[M-H]-,60.0,val,Cc1c(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)n[nH]c1C1CC1 +475688,Cc1c(C2CC2)[nH]nc1NC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,373.13399,[M-H]-,20.0,val,Cc1c(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)n[nH]c1C1CC1 +475689,Cc1c(C2CC2)[nH]nc1NC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,373.13399,[M-H]-,45.0,val,Cc1c(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)n[nH]c1C1CC1 +475690,Cc1c(C2CC2)[nH]nc1NC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,375.14854,[M+H]+,20.0,val,Cc1c(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)n[nH]c1C1CC1 +475691,Cc1c(C2CC2)[nH]nc1NC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,375.14854,[M+H]+,20.0,val,Cc1c(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)n[nH]c1C1CC1 +475692,Cc1c(C2CC2)[nH]nc1NC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,375.14854,[M+H]+,60.0,val,Cc1c(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)n[nH]c1C1CC1 +475693,Cc1c(C2CC2)[nH]nc1NC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,375.14854,[M+H]+,20.0,val,Cc1c(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)n[nH]c1C1CC1 +475694,Cc1c(C2CC2)[nH]nc1NC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,375.14854,[M+H]+,45.0,val,Cc1c(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)n[nH]c1C1CC1 +475695,Cc1c(C2CC2)[nH]nc1NC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,375.14854,[M+H]+,60.0,val,Cc1c(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)n[nH]c1C1CC1 +475696,Cc1c(C2CC2)[nH]nc1NC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,375.14854,[M+H]+,20.0,val,Cc1c(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)n[nH]c1C1CC1 +475697,Cc1c(C2CC2)[nH]nc1NC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,375.14854,[M+H]+,45.0,val,Cc1c(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)n[nH]c1C1CC1 +475698,CC(=O)c1cn(CC(=O)N[C@H](CCCNC(N)=O)C(=O)O)c2ccccc12,373.15174,[M-H]-,20.0,val,CC(=O)c1cn(CC(=O)N[C@H](CCCNC(N)=O)C(=O)O)c2ccccc12 +475699,CC(=O)c1cn(CC(=O)N[C@H](CCCNC(N)=O)C(=O)O)c2ccccc12,373.15174,[M-H]-,20.0,val,CC(=O)c1cn(CC(=O)N[C@H](CCCNC(N)=O)C(=O)O)c2ccccc12 +475700,CC(=O)c1cn(CC(=O)N[C@H](CCCNC(N)=O)C(=O)O)c2ccccc12,373.15174,[M-H]-,60.0,val,CC(=O)c1cn(CC(=O)N[C@H](CCCNC(N)=O)C(=O)O)c2ccccc12 +475701,CC(=O)c1cn(CC(=O)N[C@H](CCCNC(N)=O)C(=O)O)c2ccccc12,373.15174,[M-H]-,30.0,val,CC(=O)c1cn(CC(=O)N[C@H](CCCNC(N)=O)C(=O)O)c2ccccc12 +475702,CC(=O)c1cn(CC(=O)N[C@H](CCCNC(N)=O)C(=O)O)c2ccccc12,373.15174,[M-H]-,20.0,val,CC(=O)c1cn(CC(=O)N[C@H](CCCNC(N)=O)C(=O)O)c2ccccc12 +475703,CC(=O)c1cn(CC(=O)N[C@H](CCCNC(N)=O)C(=O)O)c2ccccc12,373.15174,[M-H]-,60.0,val,CC(=O)c1cn(CC(=O)N[C@H](CCCNC(N)=O)C(=O)O)c2ccccc12 +475704,CC(=O)c1cn(CC(=O)N[C@H](CCCNC(N)=O)C(=O)O)c2ccccc12,373.15174,[M-H]-,30.0,val,CC(=O)c1cn(CC(=O)N[C@H](CCCNC(N)=O)C(=O)O)c2ccccc12 +475705,CC(=O)c1cn(CC(=O)N[C@H](CCCNC(N)=O)C(=O)O)c2ccccc12,373.15174,[M-H]-,20.0,val,CC(=O)c1cn(CC(=O)N[C@H](CCCNC(N)=O)C(=O)O)c2ccccc12 +475706,CC(=O)c1cn(CC(=O)N[C@H](CCCNC(N)=O)C(=O)O)c2ccccc12,375.1663,[M+H]+,20.0,val,CC(=O)c1cn(CC(=O)N[C@H](CCCNC(N)=O)C(=O)O)c2ccccc12 +475707,CC(=O)c1cn(CC(=O)N[C@H](CCCNC(N)=O)C(=O)O)c2ccccc12,375.1663,[M+H]+,20.0,val,CC(=O)c1cn(CC(=O)N[C@H](CCCNC(N)=O)C(=O)O)c2ccccc12 +475708,CC(=O)c1cn(CC(=O)N[C@H](CCCNC(N)=O)C(=O)O)c2ccccc12,375.1663,[M+H]+,60.0,val,CC(=O)c1cn(CC(=O)N[C@H](CCCNC(N)=O)C(=O)O)c2ccccc12 +475709,CC(=O)c1cn(CC(=O)N[C@H](CCCNC(N)=O)C(=O)O)c2ccccc12,375.1663,[M+H]+,15.0,val,CC(=O)c1cn(CC(=O)N[C@H](CCCNC(N)=O)C(=O)O)c2ccccc12 +475710,CC(=O)c1cn(CC(=O)N[C@H](CCCNC(N)=O)C(=O)O)c2ccccc12,375.1663,[M+H]+,20.0,val,CC(=O)c1cn(CC(=O)N[C@H](CCCNC(N)=O)C(=O)O)c2ccccc12 +475711,CCCN(CCC)c1nc(SC)nc(-c2ccccc2)c1C#N,327.16379,[M+H]+,20.0,val,CCCN(CCC)c1nc(SC)nc(-c2ccccc2)c1C#N +475712,CCCN(CCC)c1nc(SC)nc(-c2ccccc2)c1C#N,327.16379,[M+H]+,20.0,val,CCCN(CCC)c1nc(SC)nc(-c2ccccc2)c1C#N +475713,CCCN(CCC)c1nc(SC)nc(-c2ccccc2)c1C#N,327.16379,[M+H]+,60.0,val,CCCN(CCC)c1nc(SC)nc(-c2ccccc2)c1C#N +475714,CCCN(CCC)c1nc(SC)nc(-c2ccccc2)c1C#N,327.16379,[M+H]+,20.0,val,CCCN(CCC)c1nc(SC)nc(-c2ccccc2)c1C#N +475715,CCCN(CCC)c1nc(SC)nc(-c2ccccc2)c1C#N,327.16379,[M+H]+,45.0,val,CCCN(CCC)c1nc(SC)nc(-c2ccccc2)c1C#N +475716,Cc1cc(C(C)(C)C)cc(C)c1CSc1ncnc2nc[nH]c12,325.14924,[M-H]-,20.0,val,Cc1cc(C(C)(C)C)cc(C)c1CSc1ncnc2nc[nH]c12 +475717,Cc1cc(C(C)(C)C)cc(C)c1CSc1ncnc2nc[nH]c12,325.14924,[M-H]-,20.0,val,Cc1cc(C(C)(C)C)cc(C)c1CSc1ncnc2nc[nH]c12 +475718,Cc1cc(C(C)(C)C)cc(C)c1CSc1ncnc2nc[nH]c12,325.14924,[M-H]-,45.0,val,Cc1cc(C(C)(C)C)cc(C)c1CSc1ncnc2nc[nH]c12 +475719,Cc1cc(C(C)(C)C)cc(C)c1CSc1ncnc2nc[nH]c12,325.14924,[M-H]-,60.0,val,Cc1cc(C(C)(C)C)cc(C)c1CSc1ncnc2nc[nH]c12 +475720,Cc1cc(C(C)(C)C)cc(C)c1CSc1ncnc2nc[nH]c12,325.14924,[M-H]-,20.0,val,Cc1cc(C(C)(C)C)cc(C)c1CSc1ncnc2nc[nH]c12 +475721,Cc1cc(C(C)(C)C)cc(C)c1CSc1ncnc2nc[nH]c12,325.14924,[M-H]-,45.0,val,Cc1cc(C(C)(C)C)cc(C)c1CSc1ncnc2nc[nH]c12 +475722,Cc1cc(C(C)(C)C)cc(C)c1CSc1ncnc2nc[nH]c12,325.14924,[M-H]-,60.0,val,Cc1cc(C(C)(C)C)cc(C)c1CSc1ncnc2nc[nH]c12 +475723,Cc1cc(C(C)(C)C)cc(C)c1CSc1ncnc2nc[nH]c12,325.14924,[M-H]-,20.0,val,Cc1cc(C(C)(C)C)cc(C)c1CSc1ncnc2nc[nH]c12 +475724,Cc1ccc(NC(=S)N2CCN(c3ccccn3)CC2)c(C)c1,325.14924,[M-H]-,20.0,val,Cc1ccc(NC(=S)N2CCN(c3ccccn3)CC2)c(C)c1 +475725,Cc1ccc(NC(=S)N2CCN(c3ccccn3)CC2)c(C)c1,325.14924,[M-H]-,20.0,val,Cc1ccc(NC(=S)N2CCN(c3ccccn3)CC2)c(C)c1 +475726,Cc1ccc(NC(=S)N2CCN(c3ccccn3)CC2)c(C)c1,325.14924,[M-H]-,45.0,val,Cc1ccc(NC(=S)N2CCN(c3ccccn3)CC2)c(C)c1 +475727,Cc1ccc(NC(=S)N2CCN(c3ccccn3)CC2)c(C)c1,325.14924,[M-H]-,60.0,val,Cc1ccc(NC(=S)N2CCN(c3ccccn3)CC2)c(C)c1 +475728,Cc1ccc(NC(=S)N2CCN(c3ccccn3)CC2)c(C)c1,325.14924,[M-H]-,20.0,val,Cc1ccc(NC(=S)N2CCN(c3ccccn3)CC2)c(C)c1 +475729,c1ccc(N2CC3CCN(Cc4csc(C5CC5)n4)C3C2)nc1,327.16379,[M+H]+,20.0,val,c1ccc(N2CC3CCN(Cc4csc(C5CC5)n4)C3C2)nc1 +475730,c1ccc(N2CC3CCN(Cc4csc(C5CC5)n4)C3C2)nc1,327.16379,[M+H]+,20.0,val,c1ccc(N2CC3CCN(Cc4csc(C5CC5)n4)C3C2)nc1 +475731,c1ccc(N2CC3CCN(Cc4csc(C5CC5)n4)C3C2)nc1,327.16379,[M+H]+,45.0,val,c1ccc(N2CC3CCN(Cc4csc(C5CC5)n4)C3C2)nc1 +475732,c1ccc(N2CC3CCN(Cc4csc(C5CC5)n4)C3C2)nc1,327.16379,[M+H]+,60.0,val,c1ccc(N2CC3CCN(Cc4csc(C5CC5)n4)C3C2)nc1 +475733,c1ccc(N2CC3CCN(Cc4csc(C5CC5)n4)C3C2)nc1,327.16379,[M+H]+,20.0,val,c1ccc(N2CC3CCN(Cc4csc(C5CC5)n4)C3C2)nc1 +475734,c1ccc(N2CC3CCN(Cc4csc(C5CC5)n4)C3C2)nc1,327.16379,[M+H]+,45.0,val,c1ccc(N2CC3CCN(Cc4csc(C5CC5)n4)C3C2)nc1 +475735,c1ccc(N2CC3CCN(Cc4csc(C5CC5)n4)C3C2)nc1,327.16379,[M+H]+,60.0,val,c1ccc(N2CC3CCN(Cc4csc(C5CC5)n4)C3C2)nc1 +475736,c1ccc(N2CC3CCN(Cc4csc(C5CC5)n4)C3C2)nc1,327.16379,[M+H]+,20.0,val,c1ccc(N2CC3CCN(Cc4csc(C5CC5)n4)C3C2)nc1 +475737,Cc1cc(C(C)(C)C)cc(C)c1CSc1ncnc2nc[nH]c12,327.16379,[M+H]+,20.0,val,Cc1cc(C(C)(C)C)cc(C)c1CSc1ncnc2nc[nH]c12 +475738,Cc1cc(C(C)(C)C)cc(C)c1CSc1ncnc2nc[nH]c12,327.16379,[M+H]+,20.0,val,Cc1cc(C(C)(C)C)cc(C)c1CSc1ncnc2nc[nH]c12 +475739,Cc1cc(C(C)(C)C)cc(C)c1CSc1ncnc2nc[nH]c12,327.16379,[M+H]+,60.0,val,Cc1cc(C(C)(C)C)cc(C)c1CSc1ncnc2nc[nH]c12 +475740,Cc1cc(C(C)(C)C)cc(C)c1CSc1ncnc2nc[nH]c12,327.16379,[M+H]+,15.0,val,Cc1cc(C(C)(C)C)cc(C)c1CSc1ncnc2nc[nH]c12 +475741,Cc1cc(C(C)(C)C)cc(C)c1CSc1ncnc2nc[nH]c12,327.16379,[M+H]+,20.0,val,Cc1cc(C(C)(C)C)cc(C)c1CSc1ncnc2nc[nH]c12 +475742,Cc1ccc(NC(=S)N2CCN(c3ccccn3)CC2)c(C)c1,327.16379,[M+H]+,20.0,val,Cc1ccc(NC(=S)N2CCN(c3ccccn3)CC2)c(C)c1 +475743,Cc1ccc(NC(=S)N2CCN(c3ccccn3)CC2)c(C)c1,327.16379,[M+H]+,20.0,val,Cc1ccc(NC(=S)N2CCN(c3ccccn3)CC2)c(C)c1 +475744,Cc1ccc(NC(=S)N2CCN(c3ccccn3)CC2)c(C)c1,327.16379,[M+H]+,60.0,val,Cc1ccc(NC(=S)N2CCN(c3ccccn3)CC2)c(C)c1 +475745,Cc1ccc(NC(=S)N2CCN(c3ccccn3)CC2)c(C)c1,327.16379,[M+H]+,15.0,val,Cc1ccc(NC(=S)N2CCN(c3ccccn3)CC2)c(C)c1 +475746,Cc1ccc(NC(=S)N2CCN(c3ccccn3)CC2)c(C)c1,327.16379,[M+H]+,20.0,val,Cc1ccc(NC(=S)N2CCN(c3ccccn3)CC2)c(C)c1 +475747,Cc1ccc(NC(=S)N2CCN(c3ccccn3)CC2)c(C)c1,327.16379,[M+H]+,60.0,val,Cc1ccc(NC(=S)N2CCN(c3ccccn3)CC2)c(C)c1 +475748,Cc1ccc(NC(=S)N2CCN(c3ccccn3)CC2)c(C)c1,327.16379,[M+H]+,15.0,val,Cc1ccc(NC(=S)N2CCN(c3ccccn3)CC2)c(C)c1 +475749,Cc1ccc(NC(=S)N2CCN(c3ccccn3)CC2)c(C)c1,327.16379,[M+H]+,20.0,val,Cc1ccc(NC(=S)N2CCN(c3ccccn3)CC2)c(C)c1 +475750,CCCN(CCC)c1nc(SC)nc(-c2ccccc2)c1C#N,327.16379,[M+H]+,20.0,val,CCCN(CCC)c1nc(SC)nc(-c2ccccc2)c1C#N +475751,CCCN(CCC)c1nc(SC)nc(-c2ccccc2)c1C#N,327.16379,[M+H]+,20.0,val,CCCN(CCC)c1nc(SC)nc(-c2ccccc2)c1C#N +475752,CCCN(CCC)c1nc(SC)nc(-c2ccccc2)c1C#N,327.16379,[M+H]+,45.0,val,CCCN(CCC)c1nc(SC)nc(-c2ccccc2)c1C#N +475753,CCCN(CCC)c1nc(SC)nc(-c2ccccc2)c1C#N,327.16379,[M+H]+,60.0,val,CCCN(CCC)c1nc(SC)nc(-c2ccccc2)c1C#N +475754,CCCN(CCC)c1nc(SC)nc(-c2ccccc2)c1C#N,327.16379,[M+H]+,20.0,val,CCCN(CCC)c1nc(SC)nc(-c2ccccc2)c1C#N +475755,CCCN(CCC)c1nc(SC)nc(-c2ccccc2)c1C#N,327.16379,[M+H]+,45.0,val,CCCN(CCC)c1nc(SC)nc(-c2ccccc2)c1C#N +475756,CCCN(CCC)c1nc(SC)nc(-c2ccccc2)c1C#N,327.16379,[M+H]+,20.0,val,CCCN(CCC)c1nc(SC)nc(-c2ccccc2)c1C#N +475757,CCCN(CCC)c1nc(SC)nc(-c2ccccc2)c1C#N,327.16379,[M+H]+,60.0,val,CCCN(CCC)c1nc(SC)nc(-c2ccccc2)c1C#N +475758,CCc1nn(C)c(-c2nnc(SCCSc3nnc(-c4cc(CC)nn4C)o3)o2)c1,447.13799,[M+H]+,20.0,val,CCc1cc(-c2nnc(SCCSc3nnc(-c4cc(CC)nn4C)o3)o2)n(C)n1 +475759,CCc1nn(C)c(-c2nnc(SCCSc3nnc(-c4cc(CC)nn4C)o3)o2)c1,447.13799,[M+H]+,20.0,val,CCc1cc(-c2nnc(SCCSc3nnc(-c4cc(CC)nn4C)o3)o2)n(C)n1 +475760,CCc1nn(C)c(-c2nnc(SCCSc3nnc(-c4cc(CC)nn4C)o3)o2)c1,447.13799,[M+H]+,60.0,val,CCc1cc(-c2nnc(SCCSc3nnc(-c4cc(CC)nn4C)o3)o2)n(C)n1 +475761,CCc1nn(C)c(-c2nnc(SCCSc3nnc(-c4cc(CC)nn4C)o3)o2)c1,447.13799,[M+H]+,30.0,val,CCc1cc(-c2nnc(SCCSc3nnc(-c4cc(CC)nn4C)o3)o2)n(C)n1 +475762,CCc1nn(C)c(-c2nnc(SCCSc3nnc(-c4cc(CC)nn4C)o3)o2)c1,447.13799,[M+H]+,20.0,val,CCc1cc(-c2nnc(SCCSc3nnc(-c4cc(CC)nn4C)o3)o2)n(C)n1 +475763,COC1CCCN(C(=O)C2CCN(c3c(Cl)cc(C(F)(F)F)cn3)CC2)C1,406.15036,[M+H]+,20.0,val,COC1CCCN(C(=O)C2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)C1 +475764,COC1CCCN(C(=O)C2CCN(c3c(Cl)cc(C(F)(F)F)cn3)CC2)C1,406.15036,[M+H]+,20.0,val,COC1CCCN(C(=O)C2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)C1 +475765,COC1CCCN(C(=O)C2CCN(c3c(Cl)cc(C(F)(F)F)cn3)CC2)C1,406.15036,[M+H]+,60.0,val,COC1CCCN(C(=O)C2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)C1 +475766,COC1CCCN(C(=O)C2CCN(c3c(Cl)cc(C(F)(F)F)cn3)CC2)C1,406.15036,[M+H]+,30.0,val,COC1CCCN(C(=O)C2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)C1 +475767,COC1CCCN(C(=O)C2CCN(c3c(Cl)cc(C(F)(F)F)cn3)CC2)C1,406.15036,[M+H]+,20.0,val,COC1CCCN(C(=O)C2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)C1 +475768,COC1CCCN(C(=O)C2CCN(c3c(Cl)cc(C(F)(F)F)cn3)CC2)C1,406.15036,[M+H]+,60.0,val,COC1CCCN(C(=O)C2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)C1 +475769,COC1CCCN(C(=O)C2CCN(c3c(Cl)cc(C(F)(F)F)cn3)CC2)C1,406.15036,[M+H]+,30.0,val,COC1CCCN(C(=O)C2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)C1 +475770,COC1CCCN(C(=O)C2CCN(c3c(Cl)cc(C(F)(F)F)cn3)CC2)C1,406.15036,[M+H]+,20.0,val,COC1CCCN(C(=O)C2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)C1 +475771,O=C(C(O)C1(O)CCC1)N1CCC(Cc2c(F)ccc(F)c2)CC1,340.17188,[M+H]+,20.0,val,O=C(C(O)C1(O)CCC1)N1CCC(Cc2cc(F)ccc2F)CC1 +475772,O=C(C(O)C1(O)CCC1)N1CCC(Cc2c(F)ccc(F)c2)CC1,340.17188,[M+H]+,20.0,val,O=C(C(O)C1(O)CCC1)N1CCC(Cc2cc(F)ccc2F)CC1 +475773,O=C(C(O)C1(O)CCC1)N1CCC(Cc2c(F)ccc(F)c2)CC1,340.17188,[M+H]+,60.0,val,O=C(C(O)C1(O)CCC1)N1CCC(Cc2cc(F)ccc2F)CC1 +475774,O=C(C(O)C1(O)CCC1)N1CCC(Cc2c(F)ccc(F)c2)CC1,340.17188,[M+H]+,30.0,val,O=C(C(O)C1(O)CCC1)N1CCC(Cc2cc(F)ccc2F)CC1 +475775,O=C(C(O)C1(O)CCC1)N1CCC(Cc2c(F)ccc(F)c2)CC1,340.17188,[M+H]+,20.0,val,O=C(C(O)C1(O)CCC1)N1CCC(Cc2cc(F)ccc2F)CC1 +475776,Cc1nn(C)c(C)c1S(=O)(=O)N1CCC(COc2cccc(C(F)(F)F)n2)CC1,433.15157,[M+H]+,20.0,val,Cc1nn(C)c(C)c1S(=O)(=O)N1CCC(COc2cccc(C(F)(F)F)n2)CC1 +475777,Cc1nn(C)c(C)c1S(=O)(=O)N1CCC(COc2cccc(C(F)(F)F)n2)CC1,433.15157,[M+H]+,20.0,val,Cc1nn(C)c(C)c1S(=O)(=O)N1CCC(COc2cccc(C(F)(F)F)n2)CC1 +475778,Cc1nn(C)c(C)c1S(=O)(=O)N1CCC(COc2cccc(C(F)(F)F)n2)CC1,433.15157,[M+H]+,60.0,val,Cc1nn(C)c(C)c1S(=O)(=O)N1CCC(COc2cccc(C(F)(F)F)n2)CC1 +475779,Cc1nn(C)c(C)c1S(=O)(=O)N1CCC(COc2cccc(C(F)(F)F)n2)CC1,433.15157,[M+H]+,15.0,val,Cc1nn(C)c(C)c1S(=O)(=O)N1CCC(COc2cccc(C(F)(F)F)n2)CC1 +475780,Cc1nn(C)c(C)c1S(=O)(=O)N1CCC(COc2cccc(C(F)(F)F)n2)CC1,433.15157,[M+H]+,20.0,val,Cc1nn(C)c(C)c1S(=O)(=O)N1CCC(COc2cccc(C(F)(F)F)n2)CC1 +475781,Cc1nn(C)c(C)c1S(=O)(=O)N1CCC(COc2cccc(C(F)(F)F)n2)CC1,433.15157,[M+H]+,20.0,val,Cc1nn(C)c(C)c1S(=O)(=O)N1CCC(COc2cccc(C(F)(F)F)n2)CC1 +475782,Cc1nn(C)c(C)c1S(=O)(=O)N1CCC(COc2cccc(C(F)(F)F)n2)CC1,433.15157,[M+H]+,60.0,val,Cc1nn(C)c(C)c1S(=O)(=O)N1CCC(COc2cccc(C(F)(F)F)n2)CC1 +475783,Cc1nn(C)c(C)c1S(=O)(=O)N1CCC(COc2cccc(C(F)(F)F)n2)CC1,433.15157,[M+H]+,15.0,val,Cc1nn(C)c(C)c1S(=O)(=O)N1CCC(COc2cccc(C(F)(F)F)n2)CC1 +475784,CCc1c(F)cc(NC(=O)N2CCC3(C2)NC(=O)N(C(C)C)C3=O)cc1,361.16814,[M-H]-,20.0,val,CCc1ccc(NC(=O)N2CCC3(C2)NC(=O)N(C(C)C)C3=O)cc1F +475785,CCc1c(F)cc(NC(=O)N2CCC3(C2)NC(=O)N(C(C)C)C3=O)cc1,361.16814,[M-H]-,20.0,val,CCc1ccc(NC(=O)N2CCC3(C2)NC(=O)N(C(C)C)C3=O)cc1F +475786,CCc1c(F)cc(NC(=O)N2CCC3(C2)NC(=O)N(C(C)C)C3=O)cc1,361.16814,[M-H]-,60.0,val,CCc1ccc(NC(=O)N2CCC3(C2)NC(=O)N(C(C)C)C3=O)cc1F +475787,CCc1c(F)cc(NC(=O)N2CCC3(C2)NC(=O)N(C(C)C)C3=O)cc1,361.16814,[M-H]-,15.0,val,CCc1ccc(NC(=O)N2CCC3(C2)NC(=O)N(C(C)C)C3=O)cc1F +475788,CCc1c(F)cc(NC(=O)N2CCC3(C2)NC(=O)N(C(C)C)C3=O)cc1,361.16814,[M-H]-,20.0,val,CCc1ccc(NC(=O)N2CCC3(C2)NC(=O)N(C(C)C)C3=O)cc1F +475789,CCc1c(F)cc(NC(=O)N2CCC3(C2)NC(=O)N(C(C)C)C3=O)cc1,361.16814,[M-H]-,60.0,val,CCc1ccc(NC(=O)N2CCC3(C2)NC(=O)N(C(C)C)C3=O)cc1F +475790,CCc1c(F)cc(NC(=O)N2CCC3(C2)NC(=O)N(C(C)C)C3=O)cc1,361.16814,[M-H]-,15.0,val,CCc1ccc(NC(=O)N2CCC3(C2)NC(=O)N(C(C)C)C3=O)cc1F +475791,CCc1c(F)cc(NC(=O)N2CCC3(C2)NC(=O)N(C(C)C)C3=O)cc1,407.17362,[M+FA]-,20.0,val,CCc1ccc(NC(=O)N2CCC3(C2)NC(=O)N(C(C)C)C3=O)cc1F +475792,CCc1c(F)cc(NC(=O)N2CCC3(C2)NC(=O)N(C(C)C)C3=O)cc1,407.17362,[M+FA]-,20.0,val,CCc1ccc(NC(=O)N2CCC3(C2)NC(=O)N(C(C)C)C3=O)cc1F +475793,CCc1c(F)cc(NC(=O)N2CCC3(C2)NC(=O)N(C(C)C)C3=O)cc1,407.17362,[M+FA]-,60.0,val,CCc1ccc(NC(=O)N2CCC3(C2)NC(=O)N(C(C)C)C3=O)cc1F +475794,CCc1c(F)cc(NC(=O)N2CCC3(C2)NC(=O)N(C(C)C)C3=O)cc1,407.17362,[M+FA]-,15.0,val,CCc1ccc(NC(=O)N2CCC3(C2)NC(=O)N(C(C)C)C3=O)cc1F +475795,CCc1c(F)cc(NC(=O)N2CCC3(C2)NC(=O)N(C(C)C)C3=O)cc1,407.17362,[M+FA]-,20.0,val,CCc1ccc(NC(=O)N2CCC3(C2)NC(=O)N(C(C)C)C3=O)cc1F +475796,CCc1c(F)cc(NC(=O)N2CCC3(C2)NC(=O)N(C(C)C)C3=O)cc1,363.18269,[M+H]+,20.0,val,CCc1ccc(NC(=O)N2CCC3(C2)NC(=O)N(C(C)C)C3=O)cc1F +475797,CCc1c(F)cc(NC(=O)N2CCC3(C2)NC(=O)N(C(C)C)C3=O)cc1,363.18269,[M+H]+,20.0,val,CCc1ccc(NC(=O)N2CCC3(C2)NC(=O)N(C(C)C)C3=O)cc1F +475798,CCc1c(F)cc(NC(=O)N2CCC3(C2)NC(=O)N(C(C)C)C3=O)cc1,363.18269,[M+H]+,60.0,val,CCc1ccc(NC(=O)N2CCC3(C2)NC(=O)N(C(C)C)C3=O)cc1F +475799,CCc1c(F)cc(NC(=O)N2CCC3(C2)NC(=O)N(C(C)C)C3=O)cc1,363.18269,[M+H]+,30.0,val,CCc1ccc(NC(=O)N2CCC3(C2)NC(=O)N(C(C)C)C3=O)cc1F +475800,CCc1c(F)cc(NC(=O)N2CCC3(C2)NC(=O)N(C(C)C)C3=O)cc1,363.18269,[M+H]+,20.0,val,CCc1ccc(NC(=O)N2CCC3(C2)NC(=O)N(C(C)C)C3=O)cc1F +475801,CCc1c(F)cc(NC(=O)N2CCC3(C2)NC(=O)N(C(C)C)C3=O)cc1,363.18269,[M+H]+,60.0,val,CCc1ccc(NC(=O)N2CCC3(C2)NC(=O)N(C(C)C)C3=O)cc1F +475802,CCc1c(F)cc(NC(=O)N2CCC3(C2)NC(=O)N(C(C)C)C3=O)cc1,363.18269,[M+H]+,30.0,val,CCc1ccc(NC(=O)N2CCC3(C2)NC(=O)N(C(C)C)C3=O)cc1F +475803,CCc1c(F)cc(NC(=O)N2CCC3(C2)NC(=O)N(C(C)C)C3=O)cc1,363.18269,[M+H]+,20.0,val,CCc1ccc(NC(=O)N2CCC3(C2)NC(=O)N(C(C)C)C3=O)cc1F +475804,CC(=O)NC[C@H]1CN(c2cc(F)c(N3CCN(C(=O)CO)CC3)cc2)C(=O)O1,429.13465,[M+Cl]-,20.0,val,CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)CO)CC3)c(F)c2)C(=O)O1 +475805,CC(=O)NC[C@H]1CN(c2cc(F)c(N3CCN(C(=O)CO)CC3)cc2)C(=O)O1,429.13465,[M+Cl]-,15.0,val,CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)CO)CC3)c(F)c2)C(=O)O1 +475806,CC(=O)NC[C@H]1CN(c2cc(F)c(N3CCN(C(=O)CO)CC3)cc2)C(=O)O1,439.16345,[M+FA]-,20.0,val,CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)CO)CC3)c(F)c2)C(=O)O1 +475807,CC(=O)NC[C@H]1CN(c2cc(F)c(N3CCN(C(=O)CO)CC3)cc2)C(=O)O1,439.16345,[M+FA]-,20.0,val,CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)CO)CC3)c(F)c2)C(=O)O1 +475808,CC(=O)NC[C@H]1CN(c2cc(F)c(N3CCN(C(=O)CO)CC3)cc2)C(=O)O1,439.16345,[M+FA]-,60.0,val,CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)CO)CC3)c(F)c2)C(=O)O1 +475809,CC(=O)NC[C@H]1CN(c2cc(F)c(N3CCN(C(=O)CO)CC3)cc2)C(=O)O1,439.16345,[M+FA]-,15.0,val,CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)CO)CC3)c(F)c2)C(=O)O1 +475810,CC(=O)NC[C@H]1CN(c2cc(F)c(N3CCN(C(=O)CO)CC3)cc2)C(=O)O1,439.16345,[M+FA]-,20.0,val,CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)CO)CC3)c(F)c2)C(=O)O1 +475811,CC(=O)NC[C@H]1CN(c2cc(F)c(N3CCN(C(=O)CO)CC3)cc2)C(=O)O1,439.16345,[M+FA]-,60.0,val,CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)CO)CC3)c(F)c2)C(=O)O1 +475812,CC(=O)NC[C@H]1CN(c2cc(F)c(N3CCN(C(=O)CO)CC3)cc2)C(=O)O1,439.16345,[M+FA]-,15.0,val,CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)CO)CC3)c(F)c2)C(=O)O1 +475813,CC(=O)NC[C@H]1CN(c2cc(F)c(N3CCN(C(=O)CO)CC3)cc2)C(=O)O1,439.16345,[M+FA]-,20.0,val,CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)CO)CC3)c(F)c2)C(=O)O1 +475814,CC(=O)NC[C@H]1CN(c2cc(F)c(N3CCN(C(=O)CO)CC3)cc2)C(=O)O1,395.17252,[M+H]+,20.0,val,CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)CO)CC3)c(F)c2)C(=O)O1 +475815,CC(=O)NC[C@H]1CN(c2cc(F)c(N3CCN(C(=O)CO)CC3)cc2)C(=O)O1,395.17252,[M+H]+,20.0,val,CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)CO)CC3)c(F)c2)C(=O)O1 +475816,CC(=O)NC[C@H]1CN(c2cc(F)c(N3CCN(C(=O)CO)CC3)cc2)C(=O)O1,395.17252,[M+H]+,60.0,val,CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)CO)CC3)c(F)c2)C(=O)O1 +475817,CC(=O)NC[C@H]1CN(c2cc(F)c(N3CCN(C(=O)CO)CC3)cc2)C(=O)O1,395.17252,[M+H]+,30.0,val,CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)CO)CC3)c(F)c2)C(=O)O1 +475818,CC(=O)NC[C@H]1CN(c2cc(F)c(N3CCN(C(=O)CO)CC3)cc2)C(=O)O1,395.17252,[M+H]+,20.0,val,CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)CO)CC3)c(F)c2)C(=O)O1 +475819,CCc1ncnc(N(C)CC2CCN(c3ncnc4nc[nH]c34)CC2)c1F,369.1957,[M-H]-,20.0,val,CCc1ncnc(N(C)CC2CCN(c3ncnc4nc[nH]c34)CC2)c1F +475820,CCc1ncnc(N(C)CC2CCN(c3ncnc4nc[nH]c34)CC2)c1F,369.1957,[M-H]-,20.0,val,CCc1ncnc(N(C)CC2CCN(c3ncnc4nc[nH]c34)CC2)c1F +475821,CCc1ncnc(N(C)CC2CCN(c3ncnc4nc[nH]c34)CC2)c1F,369.1957,[M-H]-,60.0,val,CCc1ncnc(N(C)CC2CCN(c3ncnc4nc[nH]c34)CC2)c1F +475822,CCc1ncnc(N(C)CC2CCN(c3ncnc4nc[nH]c34)CC2)c1F,369.1957,[M-H]-,20.0,val,CCc1ncnc(N(C)CC2CCN(c3ncnc4nc[nH]c34)CC2)c1F +475823,CCc1ncnc(N(C)CC2CCN(c3ncnc4nc[nH]c34)CC2)c1F,369.1957,[M-H]-,60.0,val,CCc1ncnc(N(C)CC2CCN(c3ncnc4nc[nH]c34)CC2)c1F +475824,CCc1ncnc(N(C)CC2CCN(c3ncnc4nc[nH]c34)CC2)c1F,369.1957,[M-H]-,20.0,val,CCc1ncnc(N(C)CC2CCN(c3ncnc4nc[nH]c34)CC2)c1F +475825,CCc1ncnc(N(C)CC2CCN(c3ncnc4nc[nH]c34)CC2)c1F,371.21025,[M+H]+,20.0,val,CCc1ncnc(N(C)CC2CCN(c3ncnc4nc[nH]c34)CC2)c1F +475826,CCc1ncnc(N(C)CC2CCN(c3ncnc4nc[nH]c34)CC2)c1F,371.21025,[M+H]+,20.0,val,CCc1ncnc(N(C)CC2CCN(c3ncnc4nc[nH]c34)CC2)c1F +475827,CCc1ncnc(N(C)CC2CCN(c3ncnc4nc[nH]c34)CC2)c1F,371.21025,[M+H]+,60.0,val,CCc1ncnc(N(C)CC2CCN(c3ncnc4nc[nH]c34)CC2)c1F +475828,CCc1ncnc(N(C)CC2CCN(c3ncnc4nc[nH]c34)CC2)c1F,371.21025,[M+H]+,30.0,val,CCc1ncnc(N(C)CC2CCN(c3ncnc4nc[nH]c34)CC2)c1F +475829,CCc1ncnc(N(C)CC2CCN(c3ncnc4nc[nH]c34)CC2)c1F,371.21025,[M+H]+,20.0,val,CCc1ncnc(N(C)CC2CCN(c3ncnc4nc[nH]c34)CC2)c1F +475830,CCc1ncnc(N(C)CC2CCN(c3ncnc4nc[nH]c34)CC2)c1F,371.21025,[M+H]+,45.0,val,CCc1ncnc(N(C)CC2CCN(c3ncnc4nc[nH]c34)CC2)c1F +475831,CCc1ncnc(N(C)CC2CCN(c3ncnc4nc[nH]c34)CC2)c1F,371.21025,[M+H]+,60.0,val,CCc1ncnc(N(C)CC2CCN(c3ncnc4nc[nH]c34)CC2)c1F +475832,CCc1ncnc(N(C)CC2CCN(c3ncnc4nc[nH]c34)CC2)c1F,371.21025,[M+H]+,20.0,val,CCc1ncnc(N(C)CC2CCN(c3ncnc4nc[nH]c34)CC2)c1F +475833,COc1cc(C(C(=O)O)N2CCCC(c3nc(C)no3)C2)cc(OC)c1,360.1565,[M-H]-,20.0,val,COc1cc(OC)cc(C(C(=O)O)N2CCCC(c3nc(C)no3)C2)c1 +475834,COc1cc(C(C(=O)O)N2CCCC(c3nc(C)no3)C2)cc(OC)c1,360.1565,[M-H]-,20.0,val,COc1cc(OC)cc(C(C(=O)O)N2CCCC(c3nc(C)no3)C2)c1 +475835,COc1cc(C(C(=O)O)N2CCCC(c3nc(C)no3)C2)cc(OC)c1,360.1565,[M-H]-,60.0,val,COc1cc(OC)cc(C(C(=O)O)N2CCCC(c3nc(C)no3)C2)c1 +475836,COc1cc(C(C(=O)O)N2CCCC(c3nc(C)no3)C2)cc(OC)c1,360.1565,[M-H]-,15.0,val,COc1cc(OC)cc(C(C(=O)O)N2CCCC(c3nc(C)no3)C2)c1 +475837,COc1cc(C(C(=O)O)N2CCCC(c3nc(C)no3)C2)cc(OC)c1,360.1565,[M-H]-,20.0,val,COc1cc(OC)cc(C(C(=O)O)N2CCCC(c3nc(C)no3)C2)c1 +475838,COc1c(OC)cc(NC(=O)C(C)N2C(=O)NC3(CCCC3)C2=O)cc1,360.1565,[M-H]-,20.0,val,COc1ccc(NC(=O)C(C)N2C(=O)NC3(CCCC3)C2=O)cc1OC +475839,COc1c(OC)cc(NC(=O)C(C)N2C(=O)NC3(CCCC3)C2=O)cc1,360.1565,[M-H]-,20.0,val,COc1ccc(NC(=O)C(C)N2C(=O)NC3(CCCC3)C2=O)cc1OC +475840,COc1c(OC)cc(NC(=O)C(C)N2C(=O)NC3(CCCC3)C2=O)cc1,360.1565,[M-H]-,60.0,val,COc1ccc(NC(=O)C(C)N2C(=O)NC3(CCCC3)C2=O)cc1OC +475841,COc1c(OC)cc(NC(=O)C(C)N2C(=O)NC3(CCCC3)C2=O)cc1,360.1565,[M-H]-,20.0,val,COc1ccc(NC(=O)C(C)N2C(=O)NC3(CCCC3)C2=O)cc1OC +475842,COc1c(OC)cc(NC(=O)C(C)N2C(=O)NC3(CCCC3)C2=O)cc1,360.1565,[M-H]-,45.0,val,COc1ccc(NC(=O)C(C)N2C(=O)NC3(CCCC3)C2=O)cc1OC +475843,COc1c(OC)cc(NC(=O)C(C)N2C(=O)NC3(CCCC3)C2=O)cc1,360.1565,[M-H]-,60.0,val,COc1ccc(NC(=O)C(C)N2C(=O)NC3(CCCC3)C2=O)cc1OC +475844,COc1c(OC)cc(NC(=O)C(C)N2C(=O)NC3(CCCC3)C2=O)cc1,360.1565,[M-H]-,20.0,val,COc1ccc(NC(=O)C(C)N2C(=O)NC3(CCCC3)C2=O)cc1OC +475845,COc1c(OC)cc(NC(=O)C(C)N2C(=O)NC3(CCCC3)C2=O)cc1,360.1565,[M-H]-,45.0,val,COc1ccc(NC(=O)C(C)N2C(=O)NC3(CCCC3)C2=O)cc1OC +475846,COc1cc(C(C(=O)O)N2CCCC(c3nc(C)no3)C2)cc(OC)c1,362.17105,[M+H]+,20.0,val,COc1cc(OC)cc(C(C(=O)O)N2CCCC(c3nc(C)no3)C2)c1 +475847,COc1cc(C(C(=O)O)N2CCCC(c3nc(C)no3)C2)cc(OC)c1,362.17105,[M+H]+,20.0,val,COc1cc(OC)cc(C(C(=O)O)N2CCCC(c3nc(C)no3)C2)c1 +475848,COc1cc(C(C(=O)O)N2CCCC(c3nc(C)no3)C2)cc(OC)c1,362.17105,[M+H]+,60.0,val,COc1cc(OC)cc(C(C(=O)O)N2CCCC(c3nc(C)no3)C2)c1 +475849,COc1cc(C(C(=O)O)N2CCCC(c3nc(C)no3)C2)cc(OC)c1,362.17105,[M+H]+,30.0,val,COc1cc(OC)cc(C(C(=O)O)N2CCCC(c3nc(C)no3)C2)c1 +475850,COc1cc(C(C(=O)O)N2CCCC(c3nc(C)no3)C2)cc(OC)c1,362.17105,[M+H]+,20.0,val,COc1cc(OC)cc(C(C(=O)O)N2CCCC(c3nc(C)no3)C2)c1 +475851,COc1cc(C(C(=O)O)N2CCCC(c3nc(C)no3)C2)cc(OC)c1,362.17105,[M+H]+,60.0,val,COc1cc(OC)cc(C(C(=O)O)N2CCCC(c3nc(C)no3)C2)c1 +475852,COc1cc(C(C(=O)O)N2CCCC(c3nc(C)no3)C2)cc(OC)c1,362.17105,[M+H]+,30.0,val,COc1cc(OC)cc(C(C(=O)O)N2CCCC(c3nc(C)no3)C2)c1 +475853,COc1cc(C(C(=O)O)N2CCCC(c3nc(C)no3)C2)cc(OC)c1,362.17105,[M+H]+,20.0,val,COc1cc(OC)cc(C(C(=O)O)N2CCCC(c3nc(C)no3)C2)c1 +475854,COc1c(OC)cc(NC(=O)C(C)N2C(=O)NC3(CCCC3)C2=O)cc1,362.17105,[M+H]+,20.0,val,COc1ccc(NC(=O)C(C)N2C(=O)NC3(CCCC3)C2=O)cc1OC +475855,COc1c(OC)cc(NC(=O)C(C)N2C(=O)NC3(CCCC3)C2=O)cc1,362.17105,[M+H]+,20.0,val,COc1ccc(NC(=O)C(C)N2C(=O)NC3(CCCC3)C2=O)cc1OC +475856,COc1c(OC)cc(NC(=O)C(C)N2C(=O)NC3(CCCC3)C2=O)cc1,362.17105,[M+H]+,60.0,val,COc1ccc(NC(=O)C(C)N2C(=O)NC3(CCCC3)C2=O)cc1OC +475857,COc1c(OC)cc(NC(=O)C(C)N2C(=O)NC3(CCCC3)C2=O)cc1,362.17105,[M+H]+,30.0,val,COc1ccc(NC(=O)C(C)N2C(=O)NC3(CCCC3)C2=O)cc1OC +475858,COc1c(OC)cc(NC(=O)C(C)N2C(=O)NC3(CCCC3)C2=O)cc1,362.17105,[M+H]+,20.0,val,COc1ccc(NC(=O)C(C)N2C(=O)NC3(CCCC3)C2=O)cc1OC +475859,COc1c(OC)cc(NC(=O)C(C)N2C(=O)NC3(CCCC3)C2=O)cc1,362.17105,[M+H]+,60.0,val,COc1ccc(NC(=O)C(C)N2C(=O)NC3(CCCC3)C2=O)cc1OC +475860,COc1c(OC)cc(NC(=O)C(C)N2C(=O)NC3(CCCC3)C2=O)cc1,362.17105,[M+H]+,30.0,val,COc1ccc(NC(=O)C(C)N2C(=O)NC3(CCCC3)C2=O)cc1OC +475861,COc1c(OC)cc(NC(=O)C(C)N2C(=O)NC3(CCCC3)C2=O)cc1,362.17105,[M+H]+,20.0,val,COc1ccc(NC(=O)C(C)N2C(=O)NC3(CCCC3)C2=O)cc1OC +475862,CC(C)C[C@H](NC(=O)CCCn1c(=O)[nH]c2ccccc2c1=O)C(=O)O,360.1565,[M-H]-,20.0,val,CC(C)C[C@H](NC(=O)CCCn1c(=O)[nH]c2ccccc2c1=O)C(=O)O +475863,CC(C)C[C@H](NC(=O)CCCn1c(=O)[nH]c2ccccc2c1=O)C(=O)O,360.1565,[M-H]-,20.0,val,CC(C)C[C@H](NC(=O)CCCn1c(=O)[nH]c2ccccc2c1=O)C(=O)O +475864,CC(C)C[C@H](NC(=O)CCCn1c(=O)[nH]c2ccccc2c1=O)C(=O)O,360.1565,[M-H]-,60.0,val,CC(C)C[C@H](NC(=O)CCCn1c(=O)[nH]c2ccccc2c1=O)C(=O)O +475865,CC(C)C[C@H](NC(=O)CCCn1c(=O)[nH]c2ccccc2c1=O)C(=O)O,360.1565,[M-H]-,20.0,val,CC(C)C[C@H](NC(=O)CCCn1c(=O)[nH]c2ccccc2c1=O)C(=O)O +475866,CC(C)C[C@H](NC(=O)CCCn1c(=O)[nH]c2ccccc2c1=O)C(=O)O,360.1565,[M-H]-,45.0,val,CC(C)C[C@H](NC(=O)CCCn1c(=O)[nH]c2ccccc2c1=O)C(=O)O +475867,CC(C)[C@H](NC(=O)[C@H](C(C)C)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O,360.1565,[M-H]-,20.0,val,CC(C)[C@H](NC(=O)[C@H](C(C)C)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O +475868,CC(C)[C@H](NC(=O)[C@H](C(C)C)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O,360.1565,[M-H]-,20.0,val,CC(C)[C@H](NC(=O)[C@H](C(C)C)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O +475869,CC(C)[C@H](NC(=O)[C@H](C(C)C)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O,360.1565,[M-H]-,60.0,val,CC(C)[C@H](NC(=O)[C@H](C(C)C)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O +475870,CC(C)[C@H](NC(=O)[C@H](C(C)C)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O,360.1565,[M-H]-,30.0,val,CC(C)[C@H](NC(=O)[C@H](C(C)C)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O +475871,CC(C)[C@H](NC(=O)[C@H](C(C)C)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O,360.1565,[M-H]-,20.0,val,CC(C)[C@H](NC(=O)[C@H](C(C)C)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O +475872,CC(C)[C@H](NC(=O)[C@H](C(C)C)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O,360.1565,[M-H]-,60.0,val,CC(C)[C@H](NC(=O)[C@H](C(C)C)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O +475873,CC(C)[C@H](NC(=O)[C@H](C(C)C)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O,360.1565,[M-H]-,30.0,val,CC(C)[C@H](NC(=O)[C@H](C(C)C)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O +475874,CC(C)[C@H](NC(=O)[C@H](C(C)C)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O,360.1565,[M-H]-,20.0,val,CC(C)[C@H](NC(=O)[C@H](C(C)C)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O +475875,CC(C)C[C@H](NC(=O)CCCn1c(=O)[nH]c2ccccc2c1=O)C(=O)O,362.17105,[M+H]+,20.0,val,CC(C)C[C@H](NC(=O)CCCn1c(=O)[nH]c2ccccc2c1=O)C(=O)O +475876,CC(C)C[C@H](NC(=O)CCCn1c(=O)[nH]c2ccccc2c1=O)C(=O)O,362.17105,[M+H]+,20.0,val,CC(C)C[C@H](NC(=O)CCCn1c(=O)[nH]c2ccccc2c1=O)C(=O)O +475877,CC(C)C[C@H](NC(=O)CCCn1c(=O)[nH]c2ccccc2c1=O)C(=O)O,362.17105,[M+H]+,60.0,val,CC(C)C[C@H](NC(=O)CCCn1c(=O)[nH]c2ccccc2c1=O)C(=O)O +475878,CC(C)C[C@H](NC(=O)CCCn1c(=O)[nH]c2ccccc2c1=O)C(=O)O,362.17105,[M+H]+,30.0,val,CC(C)C[C@H](NC(=O)CCCn1c(=O)[nH]c2ccccc2c1=O)C(=O)O +475879,CC(C)C[C@H](NC(=O)CCCn1c(=O)[nH]c2ccccc2c1=O)C(=O)O,362.17105,[M+H]+,20.0,val,CC(C)C[C@H](NC(=O)CCCn1c(=O)[nH]c2ccccc2c1=O)C(=O)O +475880,CC(C)[C@H](NC(=O)[C@H](C(C)C)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O,362.17105,[M+H]+,15.0,val,CC(C)[C@H](NC(=O)[C@H](C(C)C)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O +475881,CC(C)[C@H](NC(=O)[C@H](C(C)C)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O,362.17105,[M+H]+,15.0,val,CC(C)[C@H](NC(=O)[C@H](C(C)C)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O +475882,CC(C)[C@H](NC(=O)[C@H](C(C)C)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O,362.17105,[M+H]+,20.0,val,CC(C)[C@H](NC(=O)[C@H](C(C)C)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O +475883,CC(C)[C@H](NC(=O)[C@H](C(C)C)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O,362.17105,[M+H]+,60.0,val,CC(C)[C@H](NC(=O)[C@H](C(C)C)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O +475884,CC(C)[C@H](NC(=O)[C@H](C(C)C)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O,362.17105,[M+H]+,15.0,val,CC(C)[C@H](NC(=O)[C@H](C(C)C)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O +475885,O=C(NCc1nnc(-c2ccccc2)s1)N1CCC(N2CCCC2)C1,358.16961,[M+H]+,20.0,val,O=C(NCc1nnc(-c2ccccc2)s1)N1CCC(N2CCCC2)C1 +475886,O=C(NCc1nnc(-c2ccccc2)s1)N1CCC(N2CCCC2)C1,358.16961,[M+H]+,20.0,val,O=C(NCc1nnc(-c2ccccc2)s1)N1CCC(N2CCCC2)C1 +475887,O=C(NCc1nnc(-c2ccccc2)s1)N1CCC(N2CCCC2)C1,358.16961,[M+H]+,60.0,val,O=C(NCc1nnc(-c2ccccc2)s1)N1CCC(N2CCCC2)C1 +475888,O=C(NCc1nnc(-c2ccccc2)s1)N1CCC(N2CCCC2)C1,358.16961,[M+H]+,30.0,val,O=C(NCc1nnc(-c2ccccc2)s1)N1CCC(N2CCCC2)C1 +475889,O=C(NCc1nnc(-c2ccccc2)s1)N1CCC(N2CCCC2)C1,358.16961,[M+H]+,20.0,val,O=C(NCc1nnc(-c2ccccc2)s1)N1CCC(N2CCCC2)C1 +475890,O=C(NC1CCCN(c2ncnc(N3CCCC3)c2)C1)c1cscc1,358.16961,[M+H]+,20.0,val,O=C(NC1CCCN(c2cc(N3CCCC3)ncn2)C1)c1ccsc1 +475891,O=C(NC1CCCN(c2ncnc(N3CCCC3)c2)C1)c1cscc1,358.16961,[M+H]+,20.0,val,O=C(NC1CCCN(c2cc(N3CCCC3)ncn2)C1)c1ccsc1 +475892,O=C(NC1CCCN(c2ncnc(N3CCCC3)c2)C1)c1cscc1,358.16961,[M+H]+,60.0,val,O=C(NC1CCCN(c2cc(N3CCCC3)ncn2)C1)c1ccsc1 +475893,O=C(NC1CCCN(c2ncnc(N3CCCC3)c2)C1)c1cscc1,358.16961,[M+H]+,20.0,val,O=C(NC1CCCN(c2cc(N3CCCC3)ncn2)C1)c1ccsc1 +475894,O=C(NC1CCCN(c2ncnc(N3CCCC3)c2)C1)c1cscc1,358.16961,[M+H]+,45.0,val,O=C(NC1CCCN(c2cc(N3CCCC3)ncn2)C1)c1ccsc1 +475895,Cc1c(C(C)NC(=O)N2CCN(c3ncc(C#N)cc3)CC2)cnn1C,388.16581,[M+Cl]-,20.0,val,Cc1c(C(C)NC(=O)N2CCN(c3ccc(C#N)cn3)CC2)cnn1C +475896,Cc1c(C(C)NC(=O)N2CCN(c3ncc(C#N)cc3)CC2)cnn1C,398.19461,[M+FA]-,20.0,val,Cc1c(C(C)NC(=O)N2CCN(c3ccc(C#N)cn3)CC2)cnn1C +475897,Cc1c(C(C)NC(=O)N2CCN(c3ncc(C#N)cc3)CC2)cnn1C,398.19461,[M+FA]-,20.0,val,Cc1c(C(C)NC(=O)N2CCN(c3ccc(C#N)cn3)CC2)cnn1C +475898,Cc1c(C(C)NC(=O)N2CCN(c3ncc(C#N)cc3)CC2)cnn1C,398.19461,[M+FA]-,60.0,val,Cc1c(C(C)NC(=O)N2CCN(c3ccc(C#N)cn3)CC2)cnn1C +475899,Cc1c(C(C)NC(=O)N2CCN(c3ncc(C#N)cc3)CC2)cnn1C,398.19461,[M+FA]-,15.0,val,Cc1c(C(C)NC(=O)N2CCN(c3ccc(C#N)cn3)CC2)cnn1C +475900,Cc1c(C(C)NC(=O)N2CCN(c3ncc(C#N)cc3)CC2)cnn1C,398.19461,[M+FA]-,20.0,val,Cc1c(C(C)NC(=O)N2CCN(c3ccc(C#N)cn3)CC2)cnn1C +475901,CCc1c(C(=O)Nc2cccc(-c3nnnn3C)c2)cnn1C(C)(C)C,352.18913,[M-H]-,20.0,val,CCc1c(C(=O)Nc2cccc(-c3nnnn3C)c2)cnn1C(C)(C)C +475902,CCc1c(C(=O)Nc2cccc(-c3nnnn3C)c2)cnn1C(C)(C)C,352.18913,[M-H]-,20.0,val,CCc1c(C(=O)Nc2cccc(-c3nnnn3C)c2)cnn1C(C)(C)C +475903,CCc1c(C(=O)Nc2cccc(-c3nnnn3C)c2)cnn1C(C)(C)C,352.18913,[M-H]-,60.0,val,CCc1c(C(=O)Nc2cccc(-c3nnnn3C)c2)cnn1C(C)(C)C +475904,CCc1c(C(=O)Nc2cccc(-c3nnnn3C)c2)cnn1C(C)(C)C,352.18913,[M-H]-,20.0,val,CCc1c(C(=O)Nc2cccc(-c3nnnn3C)c2)cnn1C(C)(C)C +475905,CCc1c(C(=O)Nc2cccc(-c3nnnn3C)c2)cnn1C(C)(C)C,352.18913,[M-H]-,45.0,val,CCc1c(C(=O)Nc2cccc(-c3nnnn3C)c2)cnn1C(C)(C)C +475906,CCc1c(C(=O)Nc2cccc(-c3nnnn3C)c2)cnn1C(C)(C)C,352.18913,[M-H]-,60.0,val,CCc1c(C(=O)Nc2cccc(-c3nnnn3C)c2)cnn1C(C)(C)C +475907,CCc1c(C(=O)Nc2cccc(-c3nnnn3C)c2)cnn1C(C)(C)C,352.18913,[M-H]-,20.0,val,CCc1c(C(=O)Nc2cccc(-c3nnnn3C)c2)cnn1C(C)(C)C +475908,CCc1c(C(=O)Nc2cccc(-c3nnnn3C)c2)cnn1C(C)(C)C,352.18913,[M-H]-,45.0,val,CCc1c(C(=O)Nc2cccc(-c3nnnn3C)c2)cnn1C(C)(C)C +475909,CCc1c(C(=O)Nc2cccc(-c3nnnn3C)c2)cnn1C(C)(C)C,388.16581,[M+Cl]-,20.0,val,CCc1c(C(=O)Nc2cccc(-c3nnnn3C)c2)cnn1C(C)(C)C +475910,CCc1c(C(=O)Nc2cccc(-c3nnnn3C)c2)cnn1C(C)(C)C,388.16581,[M+Cl]-,20.0,val,CCc1c(C(=O)Nc2cccc(-c3nnnn3C)c2)cnn1C(C)(C)C +475911,CCc1c(C(=O)Nc2cccc(-c3nnnn3C)c2)cnn1C(C)(C)C,388.16581,[M+Cl]-,60.0,val,CCc1c(C(=O)Nc2cccc(-c3nnnn3C)c2)cnn1C(C)(C)C +475912,CCc1c(C(=O)Nc2cccc(-c3nnnn3C)c2)cnn1C(C)(C)C,388.16581,[M+Cl]-,15.0,val,CCc1c(C(=O)Nc2cccc(-c3nnnn3C)c2)cnn1C(C)(C)C +475913,CCc1c(C(=O)Nc2cccc(-c3nnnn3C)c2)cnn1C(C)(C)C,388.16581,[M+Cl]-,20.0,val,CCc1c(C(=O)Nc2cccc(-c3nnnn3C)c2)cnn1C(C)(C)C +475914,CCc1c(C(=O)Nc2cccc(-c3nnnn3C)c2)cnn1C(C)(C)C,398.19461,[M+FA]-,15.0,val,CCc1c(C(=O)Nc2cccc(-c3nnnn3C)c2)cnn1C(C)(C)C +475915,CCc1c(C(=O)Nc2cccc(-c3nnnn3C)c2)cnn1C(C)(C)C,398.19461,[M+FA]-,15.0,val,CCc1c(C(=O)Nc2cccc(-c3nnnn3C)c2)cnn1C(C)(C)C +475916,CCc1c(C(=O)Nc2cccc(-c3nnnn3C)c2)cnn1C(C)(C)C,398.19461,[M+FA]-,20.0,val,CCc1c(C(=O)Nc2cccc(-c3nnnn3C)c2)cnn1C(C)(C)C +475917,CCc1c(C(=O)Nc2cccc(-c3nnnn3C)c2)cnn1C(C)(C)C,398.19461,[M+FA]-,60.0,val,CCc1c(C(=O)Nc2cccc(-c3nnnn3C)c2)cnn1C(C)(C)C +475918,CCc1c(C(=O)Nc2cccc(-c3nnnn3C)c2)cnn1C(C)(C)C,398.19461,[M+FA]-,15.0,val,CCc1c(C(=O)Nc2cccc(-c3nnnn3C)c2)cnn1C(C)(C)C +475919,CCCc1nn(C)c(NC(=O)N2CCN(c3ncc(C#N)cc3)CC2)c1,352.18913,[M-H]-,20.0,val,CCCc1cc(NC(=O)N2CCN(c3ccc(C#N)cn3)CC2)n(C)n1 +475920,CCCc1nn(C)c(NC(=O)N2CCN(c3ncc(C#N)cc3)CC2)c1,352.18913,[M-H]-,20.0,val,CCCc1cc(NC(=O)N2CCN(c3ccc(C#N)cn3)CC2)n(C)n1 +475921,CCCc1nn(C)c(NC(=O)N2CCN(c3ncc(C#N)cc3)CC2)c1,352.18913,[M-H]-,60.0,val,CCCc1cc(NC(=O)N2CCN(c3ccc(C#N)cn3)CC2)n(C)n1 +475922,CCCc1nn(C)c(NC(=O)N2CCN(c3ncc(C#N)cc3)CC2)c1,352.18913,[M-H]-,30.0,val,CCCc1cc(NC(=O)N2CCN(c3ccc(C#N)cn3)CC2)n(C)n1 +475923,CCCc1nn(C)c(NC(=O)N2CCN(c3ncc(C#N)cc3)CC2)c1,352.18913,[M-H]-,20.0,val,CCCc1cc(NC(=O)N2CCN(c3ccc(C#N)cn3)CC2)n(C)n1 +475924,CCCc1nn(C)c(NC(=O)N2CCN(c3ncc(C#N)cc3)CC2)c1,352.18913,[M-H]-,60.0,val,CCCc1cc(NC(=O)N2CCN(c3ccc(C#N)cn3)CC2)n(C)n1 +475925,CCCc1nn(C)c(NC(=O)N2CCN(c3ncc(C#N)cc3)CC2)c1,352.18913,[M-H]-,30.0,val,CCCc1cc(NC(=O)N2CCN(c3ccc(C#N)cn3)CC2)n(C)n1 +475926,CCCc1nn(C)c(NC(=O)N2CCN(c3ncc(C#N)cc3)CC2)c1,352.18913,[M-H]-,20.0,val,CCCc1cc(NC(=O)N2CCN(c3ccc(C#N)cn3)CC2)n(C)n1 +475927,CCc1c(C(=O)Nc2cccc(-c3nnnn3C)c2)cnn1C(C)(C)C,354.20368,[M+H]+,20.0,val,CCc1c(C(=O)Nc2cccc(-c3nnnn3C)c2)cnn1C(C)(C)C +475928,CCc1c(C(=O)Nc2cccc(-c3nnnn3C)c2)cnn1C(C)(C)C,354.20368,[M+H]+,20.0,val,CCc1c(C(=O)Nc2cccc(-c3nnnn3C)c2)cnn1C(C)(C)C +475929,CCc1c(C(=O)Nc2cccc(-c3nnnn3C)c2)cnn1C(C)(C)C,354.20368,[M+H]+,60.0,val,CCc1c(C(=O)Nc2cccc(-c3nnnn3C)c2)cnn1C(C)(C)C +475930,CCc1c(C(=O)Nc2cccc(-c3nnnn3C)c2)cnn1C(C)(C)C,354.20368,[M+H]+,15.0,val,CCc1c(C(=O)Nc2cccc(-c3nnnn3C)c2)cnn1C(C)(C)C +475931,CCc1c(C(=O)Nc2cccc(-c3nnnn3C)c2)cnn1C(C)(C)C,354.20368,[M+H]+,20.0,val,CCc1c(C(=O)Nc2cccc(-c3nnnn3C)c2)cnn1C(C)(C)C +475932,CCCc1nn(C)c(NC(=O)N2CCN(c3ncc(C#N)cc3)CC2)c1,354.20368,[M+H]+,20.0,val,CCCc1cc(NC(=O)N2CCN(c3ccc(C#N)cn3)CC2)n(C)n1 +475933,CCCc1nn(C)c(NC(=O)N2CCN(c3ncc(C#N)cc3)CC2)c1,354.20368,[M+H]+,20.0,val,CCCc1cc(NC(=O)N2CCN(c3ccc(C#N)cn3)CC2)n(C)n1 +475934,CCCc1nn(C)c(NC(=O)N2CCN(c3ncc(C#N)cc3)CC2)c1,354.20368,[M+H]+,60.0,val,CCCc1cc(NC(=O)N2CCN(c3ccc(C#N)cn3)CC2)n(C)n1 +475935,CCCc1nn(C)c(NC(=O)N2CCN(c3ncc(C#N)cc3)CC2)c1,354.20368,[M+H]+,15.0,val,CCCc1cc(NC(=O)N2CCN(c3ccc(C#N)cn3)CC2)n(C)n1 +475936,CCCc1nn(C)c(NC(=O)N2CCN(c3ncc(C#N)cc3)CC2)c1,354.20368,[M+H]+,20.0,val,CCCc1cc(NC(=O)N2CCN(c3ccc(C#N)cn3)CC2)n(C)n1 +475937,CCCc1nn(C)c(NC(=O)N2CCN(c3ncc(C#N)cc3)CC2)c1,354.20368,[M+H]+,60.0,val,CCCc1cc(NC(=O)N2CCN(c3ccc(C#N)cn3)CC2)n(C)n1 +475938,CCCc1nn(C)c(NC(=O)N2CCN(c3ncc(C#N)cc3)CC2)c1,354.20368,[M+H]+,15.0,val,CCCc1cc(NC(=O)N2CCN(c3ccc(C#N)cn3)CC2)n(C)n1 +475939,CCCc1nn(C)c(NC(=O)N2CCN(c3ncc(C#N)cc3)CC2)c1,354.20368,[M+H]+,20.0,val,CCCc1cc(NC(=O)N2CCN(c3ccc(C#N)cn3)CC2)n(C)n1 +475940,Cc1c(C(C)NC(=O)N2CCN(c3ncc(C#N)cc3)CC2)cnn1C,354.20368,[M+H]+,20.0,val,Cc1c(C(C)NC(=O)N2CCN(c3ccc(C#N)cn3)CC2)cnn1C +475941,Cc1c(C(C)NC(=O)N2CCN(c3ncc(C#N)cc3)CC2)cnn1C,354.20368,[M+H]+,20.0,val,Cc1c(C(C)NC(=O)N2CCN(c3ccc(C#N)cn3)CC2)cnn1C +475942,Cc1c(C(C)NC(=O)N2CCN(c3ncc(C#N)cc3)CC2)cnn1C,354.20368,[M+H]+,60.0,val,Cc1c(C(C)NC(=O)N2CCN(c3ccc(C#N)cn3)CC2)cnn1C +475943,Cc1c(C(C)NC(=O)N2CCN(c3ncc(C#N)cc3)CC2)cnn1C,354.20368,[M+H]+,15.0,val,Cc1c(C(C)NC(=O)N2CCN(c3ccc(C#N)cn3)CC2)cnn1C +475944,Cc1c(C(C)NC(=O)N2CCN(c3ncc(C#N)cc3)CC2)cnn1C,354.20368,[M+H]+,20.0,val,Cc1c(C(C)NC(=O)N2CCN(c3ccc(C#N)cn3)CC2)cnn1C +475945,Cn1ncc2c(Nc3ccccc3)nc(N3CCN(CCO)CC3)nc21,354.20368,[M+H]+,20.0,val,Cn1ncc2c(Nc3ccccc3)nc(N3CCN(CCO)CC3)nc21 +475946,Cn1ncc2c(Nc3ccccc3)nc(N3CCN(CCO)CC3)nc21,354.20368,[M+H]+,20.0,val,Cn1ncc2c(Nc3ccccc3)nc(N3CCN(CCO)CC3)nc21 +475947,Cn1ncc2c(Nc3ccccc3)nc(N3CCN(CCO)CC3)nc21,354.20368,[M+H]+,30.0,val,Cn1ncc2c(Nc3ccccc3)nc(N3CCN(CCO)CC3)nc21 +475948,Cn1ncc2c(Nc3ccccc3)nc(N3CCN(CCO)CC3)nc21,354.20368,[M+H]+,60.0,val,Cn1ncc2c(Nc3ccccc3)nc(N3CCN(CCO)CC3)nc21 +475949,Cn1ncc2c(Nc3ccccc3)nc(N3CCN(CCO)CC3)nc21,354.20368,[M+H]+,20.0,val,Cn1ncc2c(Nc3ccccc3)nc(N3CCN(CCO)CC3)nc21 +475950,Cn1ncc2c(Nc3ccccc3)nc(N3CCN(CCO)CC3)nc21,354.20368,[M+H]+,45.0,val,Cn1ncc2c(Nc3ccccc3)nc(N3CCN(CCO)CC3)nc21 +475951,Cn1ncc2c(Nc3ccccc3)nc(N3CCN(CCO)CC3)nc21,354.20368,[M+H]+,60.0,val,Cn1ncc2c(Nc3ccccc3)nc(N3CCN(CCO)CC3)nc21 +475952,Cn1ncc2c(Nc3ccccc3)nc(N3CCN(CCO)CC3)nc21,354.20368,[M+H]+,20.0,val,Cn1ncc2c(Nc3ccccc3)nc(N3CCN(CCO)CC3)nc21 +475953,COc1cccc2c1CCN(C(=O)C1CC13CCS(=O)(=O)CC3)C2,350.14205,[M+H]+,20.0,val,COc1cccc2c1CCN(C(=O)C1CC13CCS(=O)(=O)CC3)C2 +475954,COc1cccc2c1CCN(C(=O)C1CC13CCS(=O)(=O)CC3)C2,350.14205,[M+H]+,20.0,val,COc1cccc2c1CCN(C(=O)C1CC13CCS(=O)(=O)CC3)C2 +475955,COc1cccc2c1CCN(C(=O)C1CC13CCS(=O)(=O)CC3)C2,350.14205,[M+H]+,60.0,val,COc1cccc2c1CCN(C(=O)C1CC13CCS(=O)(=O)CC3)C2 +475956,COc1cccc2c1CCN(C(=O)C1CC13CCS(=O)(=O)CC3)C2,350.14205,[M+H]+,30.0,val,COc1cccc2c1CCN(C(=O)C1CC13CCS(=O)(=O)CC3)C2 +475957,COc1cccc2c1CCN(C(=O)C1CC13CCS(=O)(=O)CC3)C2,350.14205,[M+H]+,20.0,val,COc1cccc2c1CCN(C(=O)C1CC13CCS(=O)(=O)CC3)C2 +475958,COc1ccc(C2(C(=O)N3C[C@H]4CCS(=O)(=O)[C@H]4C3)CCC2)cc1,350.14205,[M+H]+,20.0,val,COc1ccc(C2(C(=O)N3C[C@H]4CCS(=O)(=O)[C@H]4C3)CCC2)cc1 +475959,COc1ccc(C2(C(=O)N3C[C@H]4CCS(=O)(=O)[C@H]4C3)CCC2)cc1,350.14205,[M+H]+,20.0,val,COc1ccc(C2(C(=O)N3C[C@H]4CCS(=O)(=O)[C@H]4C3)CCC2)cc1 +475960,COc1ccc(C2(C(=O)N3C[C@H]4CCS(=O)(=O)[C@H]4C3)CCC2)cc1,350.14205,[M+H]+,15.0,val,COc1ccc(C2(C(=O)N3C[C@H]4CCS(=O)(=O)[C@H]4C3)CCC2)cc1 +475961,COc1ccc(C2(C(=O)N3C[C@H]4CCS(=O)(=O)[C@H]4C3)CCC2)cc1,350.14205,[M+H]+,60.0,val,COc1ccc(C2(C(=O)N3C[C@H]4CCS(=O)(=O)[C@H]4C3)CCC2)cc1 +475962,COc1ccc(C2(C(=O)N3C[C@H]4CCS(=O)(=O)[C@H]4C3)CCC2)cc1,350.14205,[M+H]+,30.0,val,COc1ccc(C2(C(=O)N3C[C@H]4CCS(=O)(=O)[C@H]4C3)CCC2)cc1 +475963,COc1ccc(C2(C(=O)N3C[C@H]4CCS(=O)(=O)[C@H]4C3)CCC2)cc1,350.14205,[M+H]+,20.0,val,COc1ccc(C2(C(=O)N3C[C@H]4CCS(=O)(=O)[C@H]4C3)CCC2)cc1 +475964,COc1ccc(C2(C(=O)N3C[C@H]4CCS(=O)(=O)[C@H]4C3)CCC2)cc1,350.14205,[M+H]+,60.0,val,COc1ccc(C2(C(=O)N3C[C@H]4CCS(=O)(=O)[C@H]4C3)CCC2)cc1 +475965,COc1ccc(C2(C(=O)N3C[C@H]4CCS(=O)(=O)[C@H]4C3)CCC2)cc1,350.14205,[M+H]+,20.0,val,COc1ccc(C2(C(=O)N3C[C@H]4CCS(=O)(=O)[C@H]4C3)CCC2)cc1 +475966,CCOc1ccc(CC(=O)NCC(OCCO)c2cscc2)cc1,394.13298,[M+FA]-,20.0,val,CCOc1ccc(CC(=O)NCC(OCCO)c2ccsc2)cc1 +475967,CCOc1ccc(CC(=O)NCC(OCCO)c2cscc2)cc1,394.13298,[M+FA]-,20.0,val,CCOc1ccc(CC(=O)NCC(OCCO)c2ccsc2)cc1 +475968,CCOc1ccc(CC(=O)NCC(OCCO)c2cscc2)cc1,394.13298,[M+FA]-,60.0,val,CCOc1ccc(CC(=O)NCC(OCCO)c2ccsc2)cc1 +475969,CCOc1ccc(CC(=O)NCC(OCCO)c2cscc2)cc1,394.13298,[M+FA]-,15.0,val,CCOc1ccc(CC(=O)NCC(OCCO)c2ccsc2)cc1 +475970,CCOc1ccc(CC(=O)NCC(OCCO)c2cscc2)cc1,394.13298,[M+FA]-,20.0,val,CCOc1ccc(CC(=O)NCC(OCCO)c2ccsc2)cc1 +475971,CCOc1ccc(CC(=O)NCC(OCCO)c2cscc2)cc1,350.14205,[M+H]+,20.0,val,CCOc1ccc(CC(=O)NCC(OCCO)c2ccsc2)cc1 +475972,CCOc1ccc(CC(=O)NCC(OCCO)c2cscc2)cc1,350.14205,[M+H]+,20.0,val,CCOc1ccc(CC(=O)NCC(OCCO)c2ccsc2)cc1 +475973,CCOc1ccc(CC(=O)NCC(OCCO)c2cscc2)cc1,350.14205,[M+H]+,60.0,val,CCOc1ccc(CC(=O)NCC(OCCO)c2ccsc2)cc1 +475974,CCOc1ccc(CC(=O)NCC(OCCO)c2cscc2)cc1,350.14205,[M+H]+,15.0,val,CCOc1ccc(CC(=O)NCC(OCCO)c2ccsc2)cc1 +475975,CCOc1ccc(CC(=O)NCC(OCCO)c2cscc2)cc1,350.14205,[M+H]+,20.0,val,CCOc1ccc(CC(=O)NCC(OCCO)c2ccsc2)cc1 +475976,COc1cc(NS(=O)(=O)c2c(C)c(C)cc(C)c2C)cc(OC)c1,348.1275,[M-H]-,20.0,val,COc1cc(NS(=O)(=O)c2c(C)c(C)cc(C)c2C)cc(OC)c1 +475977,COc1cc(NS(=O)(=O)c2c(C)c(C)cc(C)c2C)cc(OC)c1,348.1275,[M-H]-,20.0,val,COc1cc(NS(=O)(=O)c2c(C)c(C)cc(C)c2C)cc(OC)c1 +475978,COc1cc(NS(=O)(=O)c2c(C)c(C)cc(C)c2C)cc(OC)c1,348.1275,[M-H]-,45.0,val,COc1cc(NS(=O)(=O)c2c(C)c(C)cc(C)c2C)cc(OC)c1 +475979,COc1cc(NS(=O)(=O)c2c(C)c(C)cc(C)c2C)cc(OC)c1,348.1275,[M-H]-,60.0,val,COc1cc(NS(=O)(=O)c2c(C)c(C)cc(C)c2C)cc(OC)c1 +475980,COc1cc(NS(=O)(=O)c2c(C)c(C)cc(C)c2C)cc(OC)c1,348.1275,[M-H]-,20.0,val,COc1cc(NS(=O)(=O)c2c(C)c(C)cc(C)c2C)cc(OC)c1 +475981,COc1cccc(C(=O)NCCC(CCO)c2cccs2)c1OC,350.14205,[M+H]+,20.0,val,COc1cccc(C(=O)NCCC(CCO)c2cccs2)c1OC +475982,COc1cccc(C(=O)NCCC(CCO)c2cccs2)c1OC,350.14205,[M+H]+,20.0,val,COc1cccc(C(=O)NCCC(CCO)c2cccs2)c1OC +475983,COc1cccc(C(=O)NCCC(CCO)c2cccs2)c1OC,350.14205,[M+H]+,60.0,val,COc1cccc(C(=O)NCCC(CCO)c2cccs2)c1OC +475984,COc1cccc(C(=O)NCCC(CCO)c2cccs2)c1OC,350.14205,[M+H]+,30.0,val,COc1cccc(C(=O)NCCC(CCO)c2cccs2)c1OC +475985,COc1cccc(C(=O)NCCC(CCO)c2cccs2)c1OC,350.14205,[M+H]+,20.0,val,COc1cccc(C(=O)NCCC(CCO)c2cccs2)c1OC +475986,COc1cccc(C(=O)NCCC(CCO)c2cccs2)c1OC,350.14205,[M+H]+,30.0,val,COc1cccc(C(=O)NCCC(CCO)c2cccs2)c1OC +475987,COc1cccc(C(=O)NCCC(CCO)c2cccs2)c1OC,350.14205,[M+H]+,60.0,val,COc1cccc(C(=O)NCCC(CCO)c2cccs2)c1OC +475988,COc1cccc(C(=O)NCCC(CCO)c2cccs2)c1OC,350.14205,[M+H]+,20.0,val,COc1cccc(C(=O)NCCC(CCO)c2cccs2)c1OC +475989,CCOc1ccc(C(=O)NCC(OC)c2ccsc2)cc1OCC,350.14205,[M+H]+,20.0,val,CCOc1ccc(C(=O)NCC(OC)c2ccsc2)cc1OCC +475990,CCOc1ccc(C(=O)NCC(OC)c2ccsc2)cc1OCC,350.14205,[M+H]+,20.0,val,CCOc1ccc(C(=O)NCC(OC)c2ccsc2)cc1OCC +475991,CCOc1ccc(C(=O)NCC(OC)c2ccsc2)cc1OCC,350.14205,[M+H]+,60.0,val,CCOc1ccc(C(=O)NCC(OC)c2ccsc2)cc1OCC +475992,CCOc1ccc(C(=O)NCC(OC)c2ccsc2)cc1OCC,350.14205,[M+H]+,15.0,val,CCOc1ccc(C(=O)NCC(OC)c2ccsc2)cc1OCC +475993,CCOc1ccc(C(=O)NCC(OC)c2ccsc2)cc1OCC,350.14205,[M+H]+,20.0,val,CCOc1ccc(C(=O)NCC(OC)c2ccsc2)cc1OCC +475994,COc1cc(C(=O)NCC(C)(C)c2ccsc2)cc(OC)c1OC,350.14205,[M+H]+,20.0,val,COc1cc(C(=O)NCC(C)(C)c2ccsc2)cc(OC)c1OC +475995,COc1cc(C(=O)NCC(C)(C)c2ccsc2)cc(OC)c1OC,350.14205,[M+H]+,20.0,val,COc1cc(C(=O)NCC(C)(C)c2ccsc2)cc(OC)c1OC +475996,COc1cc(C(=O)NCC(C)(C)c2ccsc2)cc(OC)c1OC,350.14205,[M+H]+,60.0,val,COc1cc(C(=O)NCC(C)(C)c2ccsc2)cc(OC)c1OC +475997,COc1cc(C(=O)NCC(C)(C)c2ccsc2)cc(OC)c1OC,350.14205,[M+H]+,30.0,val,COc1cc(C(=O)NCC(C)(C)c2ccsc2)cc(OC)c1OC +475998,COc1cc(C(=O)NCC(C)(C)c2ccsc2)cc(OC)c1OC,350.14205,[M+H]+,20.0,val,COc1cc(C(=O)NCC(C)(C)c2ccsc2)cc(OC)c1OC +475999,CC(C)CS(=O)(=O)C1CCCN(C(=O)c2cc3ccccc3o2)C1,350.14205,[M+H]+,20.0,val,CC(C)CS(=O)(=O)C1CCCN(C(=O)c2cc3ccccc3o2)C1 +476000,CC(C)CS(=O)(=O)C1CCCN(C(=O)c2cc3ccccc3o2)C1,350.14205,[M+H]+,20.0,val,CC(C)CS(=O)(=O)C1CCCN(C(=O)c2cc3ccccc3o2)C1 +476001,CC(C)CS(=O)(=O)C1CCCN(C(=O)c2cc3ccccc3o2)C1,350.14205,[M+H]+,60.0,val,CC(C)CS(=O)(=O)C1CCCN(C(=O)c2cc3ccccc3o2)C1 +476002,CC(C)CS(=O)(=O)C1CCCN(C(=O)c2cc3ccccc3o2)C1,350.14205,[M+H]+,30.0,val,CC(C)CS(=O)(=O)C1CCCN(C(=O)c2cc3ccccc3o2)C1 +476003,CC(C)CS(=O)(=O)C1CCCN(C(=O)c2cc3ccccc3o2)C1,350.14205,[M+H]+,20.0,val,CC(C)CS(=O)(=O)C1CCCN(C(=O)c2cc3ccccc3o2)C1 +476004,COc1cc(NS(=O)(=O)c2c(C)c(C)cc(C)c2C)cc(OC)c1,350.14205,[M+H]+,20.0,val,COc1cc(NS(=O)(=O)c2c(C)c(C)cc(C)c2C)cc(OC)c1 +476005,COc1cc(NS(=O)(=O)c2c(C)c(C)cc(C)c2C)cc(OC)c1,350.14205,[M+H]+,20.0,val,COc1cc(NS(=O)(=O)c2c(C)c(C)cc(C)c2C)cc(OC)c1 +476006,COc1cc(NS(=O)(=O)c2c(C)c(C)cc(C)c2C)cc(OC)c1,350.14205,[M+H]+,45.0,val,COc1cc(NS(=O)(=O)c2c(C)c(C)cc(C)c2C)cc(OC)c1 +476007,COc1cc(NS(=O)(=O)c2c(C)c(C)cc(C)c2C)cc(OC)c1,350.14205,[M+H]+,60.0,val,COc1cc(NS(=O)(=O)c2c(C)c(C)cc(C)c2C)cc(OC)c1 +476008,COc1cc(NS(=O)(=O)c2c(C)c(C)cc(C)c2C)cc(OC)c1,350.14205,[M+H]+,20.0,val,COc1cc(NS(=O)(=O)c2c(C)c(C)cc(C)c2C)cc(OC)c1 +476009,Cc1ccc(Cl)cc1N1CCN(S(=O)(=O)CCN2C(=O)CCCC2=O)CC1,414.12488,[M+H]+,20.0,val,Cc1ccc(Cl)cc1N1CCN(S(=O)(=O)CCN2C(=O)CCCC2=O)CC1 +476010,Cc1ccc(Cl)cc1N1CCN(S(=O)(=O)CCN2C(=O)CCCC2=O)CC1,414.12488,[M+H]+,20.0,val,Cc1ccc(Cl)cc1N1CCN(S(=O)(=O)CCN2C(=O)CCCC2=O)CC1 +476011,Cc1ccc(Cl)cc1N1CCN(S(=O)(=O)CCN2C(=O)CCCC2=O)CC1,414.12488,[M+H]+,60.0,val,Cc1ccc(Cl)cc1N1CCN(S(=O)(=O)CCN2C(=O)CCCC2=O)CC1 +476012,Cc1ccc(Cl)cc1N1CCN(S(=O)(=O)CCN2C(=O)CCCC2=O)CC1,414.12488,[M+H]+,30.0,val,Cc1ccc(Cl)cc1N1CCN(S(=O)(=O)CCN2C(=O)CCCC2=O)CC1 +476013,Cc1ccc(Cl)cc1N1CCN(S(=O)(=O)CCN2C(=O)CCCC2=O)CC1,414.12488,[M+H]+,20.0,val,Cc1ccc(Cl)cc1N1CCN(S(=O)(=O)CCN2C(=O)CCCC2=O)CC1 +476014,Cc1cc(OCC(=O)NCCC2=CCCCC2)cc(C)c1Cl,322.15683,[M+H]+,20.0,val,Cc1cc(OCC(=O)NCCC2=CCCCC2)cc(C)c1Cl +476015,Cc1cc(OCC(=O)NCCC2=CCCCC2)cc(C)c1Cl,322.15683,[M+H]+,20.0,val,Cc1cc(OCC(=O)NCCC2=CCCCC2)cc(C)c1Cl +476016,Cc1cc(OCC(=O)NCCC2=CCCCC2)cc(C)c1Cl,322.15683,[M+H]+,60.0,val,Cc1cc(OCC(=O)NCCC2=CCCCC2)cc(C)c1Cl +476017,Cc1cc(OCC(=O)NCCC2=CCCCC2)cc(C)c1Cl,322.15683,[M+H]+,30.0,val,Cc1cc(OCC(=O)NCCC2=CCCCC2)cc(C)c1Cl +476018,Cc1cc(OCC(=O)NCCC2=CCCCC2)cc(C)c1Cl,322.15683,[M+H]+,20.0,val,Cc1cc(OCC(=O)NCCC2=CCCCC2)cc(C)c1Cl +476019,Cc1cc(N2CCN(C3CCN(CC(F)(F)F)C3=O)CC2)nc(C2CC2)n1,384.20057,[M+H]+,20.0,val,Cc1cc(N2CCN(C3CCN(CC(F)(F)F)C3=O)CC2)nc(C2CC2)n1 +476020,Cc1cc(N2CCN(C3CCN(CC(F)(F)F)C3=O)CC2)nc(C2CC2)n1,384.20057,[M+H]+,20.0,val,Cc1cc(N2CCN(C3CCN(CC(F)(F)F)C3=O)CC2)nc(C2CC2)n1 +476021,Cc1cc(N2CCN(C3CCN(CC(F)(F)F)C3=O)CC2)nc(C2CC2)n1,384.20057,[M+H]+,60.0,val,Cc1cc(N2CCN(C3CCN(CC(F)(F)F)C3=O)CC2)nc(C2CC2)n1 +476022,Cc1cc(N2CCN(C3CCN(CC(F)(F)F)C3=O)CC2)nc(C2CC2)n1,384.20057,[M+H]+,20.0,val,Cc1cc(N2CCN(C3CCN(CC(F)(F)F)C3=O)CC2)nc(C2CC2)n1 +476023,Cc1cc(N2CCN(C3CCN(CC(F)(F)F)C3=O)CC2)nc(C2CC2)n1,384.20057,[M+H]+,60.0,val,Cc1cc(N2CCN(C3CCN(CC(F)(F)F)C3=O)CC2)nc(C2CC2)n1 +476024,Cc1cc(N2CCN(C3CCN(CC(F)(F)F)C3=O)CC2)nc(C2CC2)n1,384.20057,[M+H]+,20.0,val,Cc1cc(N2CCN(C3CCN(CC(F)(F)F)C3=O)CC2)nc(C2CC2)n1 +476025,Cc1cc2c(cc1)ncnc2NC1CCN(C2CCOC2)CC1,311.18774,[M-H]-,20.0,val,Cc1ccc2ncnc(NC3CCN(C4CCOC4)CC3)c2c1 +476026,Cc1cc2c(cc1)ncnc2NC1CCN(C2CCOC2)CC1,311.18774,[M-H]-,20.0,val,Cc1ccc2ncnc(NC3CCN(C4CCOC4)CC3)c2c1 +476027,Cc1cc2c(cc1)ncnc2NC1CCN(C2CCOC2)CC1,311.18774,[M-H]-,60.0,val,Cc1ccc2ncnc(NC3CCN(C4CCOC4)CC3)c2c1 +476028,Cc1cc2c(cc1)ncnc2NC1CCN(C2CCOC2)CC1,311.18774,[M-H]-,20.0,val,Cc1ccc2ncnc(NC3CCN(C4CCOC4)CC3)c2c1 +476029,Cc1cc2c(cc1)ncnc2NC1CCN(C2CCOC2)CC1,311.18774,[M-H]-,60.0,val,Cc1ccc2ncnc(NC3CCN(C4CCOC4)CC3)c2c1 +476030,Cc1cc2c(cc1)ncnc2NC1CCN(C2CCOC2)CC1,347.16441,[M+Cl]-,20.0,val,Cc1ccc2ncnc(NC3CCN(C4CCOC4)CC3)c2c1 +476031,CC(C)CC(NC(=O)C1CCn2ncnc2C1)c1ccccc1,311.18774,[M-H]-,20.0,val,CC(C)CC(NC(=O)C1CCn2ncnc2C1)c1ccccc1 +476032,CC(C)CC(NC(=O)C1CCn2ncnc2C1)c1ccccc1,311.18774,[M-H]-,20.0,val,CC(C)CC(NC(=O)C1CCn2ncnc2C1)c1ccccc1 +476033,CC(C)CC(NC(=O)C1CCn2ncnc2C1)c1ccccc1,311.18774,[M-H]-,60.0,val,CC(C)CC(NC(=O)C1CCn2ncnc2C1)c1ccccc1 +476034,CC(C)CC(NC(=O)C1CCn2ncnc2C1)c1ccccc1,311.18774,[M-H]-,20.0,val,CC(C)CC(NC(=O)C1CCn2ncnc2C1)c1ccccc1 +476035,CC(C)CC(NC(=O)C1CCn2ncnc2C1)c1ccccc1,311.18774,[M-H]-,45.0,val,CC(C)CC(NC(=O)C1CCn2ncnc2C1)c1ccccc1 +476036,CC(C)CC(NC(=O)C1CCn2ncnc2C1)c1ccccc1,357.19321,[M+FA]-,20.0,val,CC(C)CC(NC(=O)C1CCn2ncnc2C1)c1ccccc1 +476037,CC(C)CC(NC(=O)C1CCn2ncnc2C1)c1ccccc1,357.19321,[M+FA]-,20.0,val,CC(C)CC(NC(=O)C1CCn2ncnc2C1)c1ccccc1 +476038,CC(C)CC(NC(=O)C1CCn2ncnc2C1)c1ccccc1,357.19321,[M+FA]-,60.0,val,CC(C)CC(NC(=O)C1CCn2ncnc2C1)c1ccccc1 +476039,CC(C)CC(NC(=O)C1CCn2ncnc2C1)c1ccccc1,357.19321,[M+FA]-,15.0,val,CC(C)CC(NC(=O)C1CCn2ncnc2C1)c1ccccc1 +476040,CC(C)CC(NC(=O)C1CCn2ncnc2C1)c1ccccc1,357.19321,[M+FA]-,20.0,val,CC(C)CC(NC(=O)C1CCn2ncnc2C1)c1ccccc1 +476041,CCc1ccc(CCNC(=O)C2CCCc3c2n(C)nn3)cc1,357.19321,[M+FA]-,20.0,val,CCc1ccc(CCNC(=O)C2CCCc3nnn(C)c32)cc1 +476042,CCc1ccc(CCNC(=O)C2CCCc3c2n(C)nn3)cc1,357.19321,[M+FA]-,20.0,val,CCc1ccc(CCNC(=O)C2CCCc3nnn(C)c32)cc1 +476043,CCc1ccc(CCNC(=O)C2CCCc3c2n(C)nn3)cc1,357.19321,[M+FA]-,60.0,val,CCc1ccc(CCNC(=O)C2CCCc3nnn(C)c32)cc1 +476044,CCc1ccc(CCNC(=O)C2CCCc3c2n(C)nn3)cc1,357.19321,[M+FA]-,15.0,val,CCc1ccc(CCNC(=O)C2CCCc3nnn(C)c32)cc1 +476045,CCc1ccc(CCNC(=O)C2CCCc3c2n(C)nn3)cc1,357.19321,[M+FA]-,20.0,val,CCc1ccc(CCNC(=O)C2CCCc3nnn(C)c32)cc1 +476046,Cc1c(CNC(=O)NC2CCC(c3ccccc3)CC2)cn[nH]1,311.18774,[M-H]-,20.0,val,Cc1[nH]ncc1CNC(=O)NC1CCC(c2ccccc2)CC1 +476047,Cc1c(CNC(=O)NC2CCC(c3ccccc3)CC2)cn[nH]1,311.18774,[M-H]-,20.0,val,Cc1[nH]ncc1CNC(=O)NC1CCC(c2ccccc2)CC1 +476048,Cc1c(CNC(=O)NC2CCC(c3ccccc3)CC2)cn[nH]1,311.18774,[M-H]-,60.0,val,Cc1[nH]ncc1CNC(=O)NC1CCC(c2ccccc2)CC1 +476049,Cc1c(CNC(=O)NC2CCC(c3ccccc3)CC2)cn[nH]1,311.18774,[M-H]-,30.0,val,Cc1[nH]ncc1CNC(=O)NC1CCC(c2ccccc2)CC1 +476050,Cc1c(CNC(=O)NC2CCC(c3ccccc3)CC2)cn[nH]1,311.18774,[M-H]-,20.0,val,Cc1[nH]ncc1CNC(=O)NC1CCC(c2ccccc2)CC1 +476051,Cc1c(CNC(=O)NC2CCC(c3ccccc3)CC2)cn[nH]1,357.19321,[M+FA]-,20.0,val,Cc1[nH]ncc1CNC(=O)NC1CCC(c2ccccc2)CC1 +476052,Cc1c(CNC(=O)NC2CCC(c3ccccc3)CC2)cn[nH]1,357.19321,[M+FA]-,20.0,val,Cc1[nH]ncc1CNC(=O)NC1CCC(c2ccccc2)CC1 +476053,Cc1c(CNC(=O)NC2CCC(c3ccccc3)CC2)cn[nH]1,357.19321,[M+FA]-,60.0,val,Cc1[nH]ncc1CNC(=O)NC1CCC(c2ccccc2)CC1 +476054,Cc1c(CNC(=O)NC2CCC(c3ccccc3)CC2)cn[nH]1,357.19321,[M+FA]-,15.0,val,Cc1[nH]ncc1CNC(=O)NC1CCC(c2ccccc2)CC1 +476055,Cc1c(CNC(=O)NC2CCC(c3ccccc3)CC2)cn[nH]1,357.19321,[M+FA]-,20.0,val,Cc1[nH]ncc1CNC(=O)NC1CCC(c2ccccc2)CC1 +476056,CC(C)(C)n1cc(NC(=O)N2CCCc3ccccc3C2)cn1,313.20229,[M+H]+,20.0,val,CC(C)(C)n1cc(NC(=O)N2CCCc3ccccc3C2)cn1 +476057,CC(C)(C)n1cc(NC(=O)N2CCCc3ccccc3C2)cn1,313.20229,[M+H]+,20.0,val,CC(C)(C)n1cc(NC(=O)N2CCCc3ccccc3C2)cn1 +476058,CC(C)(C)n1cc(NC(=O)N2CCCc3ccccc3C2)cn1,313.20229,[M+H]+,60.0,val,CC(C)(C)n1cc(NC(=O)N2CCCc3ccccc3C2)cn1 +476059,CC(C)(C)n1cc(NC(=O)N2CCCc3ccccc3C2)cn1,313.20229,[M+H]+,30.0,val,CC(C)(C)n1cc(NC(=O)N2CCCc3ccccc3C2)cn1 +476060,CC(C)(C)n1cc(NC(=O)N2CCCc3ccccc3C2)cn1,313.20229,[M+H]+,20.0,val,CC(C)(C)n1cc(NC(=O)N2CCCc3ccccc3C2)cn1 +476061,CC(C)(C)n1cc(NC(=O)N2CCCc3ccccc3C2)cn1,313.20229,[M+H]+,60.0,val,CC(C)(C)n1cc(NC(=O)N2CCCc3ccccc3C2)cn1 +476062,CC(C)(C)n1cc(NC(=O)N2CCCc3ccccc3C2)cn1,313.20229,[M+H]+,30.0,val,CC(C)(C)n1cc(NC(=O)N2CCCc3ccccc3C2)cn1 +476063,CC(C)(C)n1cc(NC(=O)N2CCCc3ccccc3C2)cn1,313.20229,[M+H]+,20.0,val,CC(C)(C)n1cc(NC(=O)N2CCCc3ccccc3C2)cn1 +476064,Cc1c(CNC(=O)NC2CCC(c3ccccc3)CC2)cn[nH]1,313.20229,[M+H]+,20.0,val,Cc1[nH]ncc1CNC(=O)NC1CCC(c2ccccc2)CC1 +476065,Cc1c(CNC(=O)NC2CCC(c3ccccc3)CC2)cn[nH]1,313.20229,[M+H]+,20.0,val,Cc1[nH]ncc1CNC(=O)NC1CCC(c2ccccc2)CC1 +476066,Cc1c(CNC(=O)NC2CCC(c3ccccc3)CC2)cn[nH]1,313.20229,[M+H]+,60.0,val,Cc1[nH]ncc1CNC(=O)NC1CCC(c2ccccc2)CC1 +476067,Cc1c(CNC(=O)NC2CCC(c3ccccc3)CC2)cn[nH]1,313.20229,[M+H]+,30.0,val,Cc1[nH]ncc1CNC(=O)NC1CCC(c2ccccc2)CC1 +476068,Cc1c(CNC(=O)NC2CCC(c3ccccc3)CC2)cn[nH]1,313.20229,[M+H]+,20.0,val,Cc1[nH]ncc1CNC(=O)NC1CCC(c2ccccc2)CC1 +476069,Cc1c(CNC(=O)NC2CCC(c3ccccc3)CC2)cn[nH]1,313.20229,[M+H]+,60.0,val,Cc1[nH]ncc1CNC(=O)NC1CCC(c2ccccc2)CC1 +476070,Cc1c(CNC(=O)NC2CCC(c3ccccc3)CC2)cn[nH]1,313.20229,[M+H]+,30.0,val,Cc1[nH]ncc1CNC(=O)NC1CCC(c2ccccc2)CC1 +476071,Cc1c(CNC(=O)NC2CCC(c3ccccc3)CC2)cn[nH]1,313.20229,[M+H]+,20.0,val,Cc1[nH]ncc1CNC(=O)NC1CCC(c2ccccc2)CC1 +476072,Cc1cc(NC(=O)N(Cc2ccccn2)CC(C)C)cc(C)n1,313.20229,[M+H]+,20.0,val,Cc1cc(NC(=O)N(Cc2ccccn2)CC(C)C)cc(C)n1 +476073,Cc1cc(NC(=O)N(Cc2ccccn2)CC(C)C)cc(C)n1,313.20229,[M+H]+,20.0,val,Cc1cc(NC(=O)N(Cc2ccccn2)CC(C)C)cc(C)n1 +476074,Cc1cc(NC(=O)N(Cc2ccccn2)CC(C)C)cc(C)n1,313.20229,[M+H]+,60.0,val,Cc1cc(NC(=O)N(Cc2ccccn2)CC(C)C)cc(C)n1 +476075,Cc1cc(NC(=O)N(Cc2ccccn2)CC(C)C)cc(C)n1,313.20229,[M+H]+,15.0,val,Cc1cc(NC(=O)N(Cc2ccccn2)CC(C)C)cc(C)n1 +476076,Cc1cc(NC(=O)N(Cc2ccccn2)CC(C)C)cc(C)n1,313.20229,[M+H]+,20.0,val,Cc1cc(NC(=O)N(Cc2ccccn2)CC(C)C)cc(C)n1 +476077,Cc1cc(NC(=O)N(Cc2ccccn2)CC(C)C)cc(C)n1,313.20229,[M+H]+,60.0,val,Cc1cc(NC(=O)N(Cc2ccccn2)CC(C)C)cc(C)n1 +476078,Cc1cc(NC(=O)N(Cc2ccccn2)CC(C)C)cc(C)n1,313.20229,[M+H]+,15.0,val,Cc1cc(NC(=O)N(Cc2ccccn2)CC(C)C)cc(C)n1 +476079,Cc1cc(NC(=O)N(Cc2ccccn2)CC(C)C)cc(C)n1,313.20229,[M+H]+,20.0,val,Cc1cc(NC(=O)N(Cc2ccccn2)CC(C)C)cc(C)n1 +476080,CCc1cccc(CN[C@H]2CCC(=O)N[C@@H]2c2cn(C)nc2)c1,313.20229,[M+H]+,20.0,val,CCc1cccc(CN[C@H]2CCC(=O)N[C@@H]2c2cnn(C)c2)c1 +476081,CCc1cccc(CN[C@H]2CCC(=O)N[C@@H]2c2cn(C)nc2)c1,313.20229,[M+H]+,20.0,val,CCc1cccc(CN[C@H]2CCC(=O)N[C@@H]2c2cnn(C)c2)c1 +476082,CCc1cccc(CN[C@H]2CCC(=O)N[C@@H]2c2cn(C)nc2)c1,313.20229,[M+H]+,30.0,val,CCc1cccc(CN[C@H]2CCC(=O)N[C@@H]2c2cnn(C)c2)c1 +476083,CCc1cccc(CN[C@H]2CCC(=O)N[C@@H]2c2cn(C)nc2)c1,313.20229,[M+H]+,60.0,val,CCc1cccc(CN[C@H]2CCC(=O)N[C@@H]2c2cnn(C)c2)c1 +476084,CCc1cccc(CN[C@H]2CCC(=O)N[C@@H]2c2cn(C)nc2)c1,313.20229,[M+H]+,15.0,val,CCc1cccc(CN[C@H]2CCC(=O)N[C@@H]2c2cnn(C)c2)c1 +476085,CCc1cccc(CN[C@H]2CCC(=O)N[C@@H]2c2cn(C)nc2)c1,313.20229,[M+H]+,20.0,val,CCc1cccc(CN[C@H]2CCC(=O)N[C@@H]2c2cnn(C)c2)c1 +476086,CCc1cccc(CN[C@H]2CCC(=O)N[C@@H]2c2cn(C)nc2)c1,313.20229,[M+H]+,60.0,val,CCc1cccc(CN[C@H]2CCC(=O)N[C@@H]2c2cnn(C)c2)c1 +476087,CCc1cccc(CN[C@H]2CCC(=O)N[C@@H]2c2cn(C)nc2)c1,313.20229,[M+H]+,20.0,val,CCc1cccc(CN[C@H]2CCC(=O)N[C@@H]2c2cnn(C)c2)c1 +476088,CC(C)CC(NC(=O)C1CCn2ncnc2C1)c1ccccc1,313.20229,[M+H]+,20.0,val,CC(C)CC(NC(=O)C1CCn2ncnc2C1)c1ccccc1 +476089,CC(C)CC(NC(=O)C1CCn2ncnc2C1)c1ccccc1,313.20229,[M+H]+,20.0,val,CC(C)CC(NC(=O)C1CCn2ncnc2C1)c1ccccc1 +476090,CC(C)CC(NC(=O)C1CCn2ncnc2C1)c1ccccc1,313.20229,[M+H]+,60.0,val,CC(C)CC(NC(=O)C1CCn2ncnc2C1)c1ccccc1 +476091,CC(C)CC(NC(=O)C1CCn2ncnc2C1)c1ccccc1,313.20229,[M+H]+,30.0,val,CC(C)CC(NC(=O)C1CCn2ncnc2C1)c1ccccc1 +476092,CC(C)CC(NC(=O)C1CCn2ncnc2C1)c1ccccc1,313.20229,[M+H]+,20.0,val,CC(C)CC(NC(=O)C1CCn2ncnc2C1)c1ccccc1 +476093,CC(C)CC(NC(=O)C1CCn2ncnc2C1)c1ccccc1,313.20229,[M+H]+,60.0,val,CC(C)CC(NC(=O)C1CCn2ncnc2C1)c1ccccc1 +476094,CC(C)CC(NC(=O)C1CCn2ncnc2C1)c1ccccc1,313.20229,[M+H]+,30.0,val,CC(C)CC(NC(=O)C1CCn2ncnc2C1)c1ccccc1 +476095,CC(C)CC(NC(=O)C1CCn2ncnc2C1)c1ccccc1,313.20229,[M+H]+,20.0,val,CC(C)CC(NC(=O)C1CCn2ncnc2C1)c1ccccc1 +476096,Cc1nn(-c2ccccc2NC(=O)CCC2CCNC2)c(C)c1,313.20229,[M+H]+,20.0,val,Cc1cc(C)n(-c2ccccc2NC(=O)CCC2CCNC2)n1 +476097,Cc1nn(-c2ccccc2NC(=O)CCC2CCNC2)c(C)c1,313.20229,[M+H]+,20.0,val,Cc1cc(C)n(-c2ccccc2NC(=O)CCC2CCNC2)n1 +476098,Cc1nn(-c2ccccc2NC(=O)CCC2CCNC2)c(C)c1,313.20229,[M+H]+,60.0,val,Cc1cc(C)n(-c2ccccc2NC(=O)CCC2CCNC2)n1 +476099,Cc1nn(-c2ccccc2NC(=O)CCC2CCNC2)c(C)c1,313.20229,[M+H]+,30.0,val,Cc1cc(C)n(-c2ccccc2NC(=O)CCC2CCNC2)n1 +476100,Cc1nn(-c2ccccc2NC(=O)CCC2CCNC2)c(C)c1,313.20229,[M+H]+,20.0,val,Cc1cc(C)n(-c2ccccc2NC(=O)CCC2CCNC2)n1 +476101,Cc1nn(-c2ccccc2NC(=O)CCC2CCNC2)c(C)c1,313.20229,[M+H]+,60.0,val,Cc1cc(C)n(-c2ccccc2NC(=O)CCC2CCNC2)n1 +476102,Cc1nn(-c2ccccc2NC(=O)CCC2CCNC2)c(C)c1,313.20229,[M+H]+,30.0,val,Cc1cc(C)n(-c2ccccc2NC(=O)CCC2CCNC2)n1 +476103,Cc1nn(-c2ccccc2NC(=O)CCC2CCNC2)c(C)c1,313.20229,[M+H]+,20.0,val,Cc1cc(C)n(-c2ccccc2NC(=O)CCC2CCNC2)n1 +476104,CCc1ccc(CCNC(=O)C2CCCc3c2n(C)nn3)cc1,313.20229,[M+H]+,20.0,val,CCc1ccc(CCNC(=O)C2CCCc3nnn(C)c32)cc1 +476105,CCc1ccc(CCNC(=O)C2CCCc3c2n(C)nn3)cc1,313.20229,[M+H]+,20.0,val,CCc1ccc(CCNC(=O)C2CCCc3nnn(C)c32)cc1 +476106,CCc1ccc(CCNC(=O)C2CCCc3c2n(C)nn3)cc1,313.20229,[M+H]+,60.0,val,CCc1ccc(CCNC(=O)C2CCCc3nnn(C)c32)cc1 +476107,CCc1ccc(CCNC(=O)C2CCCc3c2n(C)nn3)cc1,313.20229,[M+H]+,20.0,val,CCc1ccc(CCNC(=O)C2CCCc3nnn(C)c32)cc1 +476108,CCc1ccc(CCNC(=O)C2CCCc3c2n(C)nn3)cc1,313.20229,[M+H]+,45.0,val,CCc1ccc(CCNC(=O)C2CCCc3nnn(C)c32)cc1 +476109,CCc1ccc(CCNC(=O)C2CCCc3c2n(C)nn3)cc1,313.20229,[M+H]+,60.0,val,CCc1ccc(CCNC(=O)C2CCCc3nnn(C)c32)cc1 +476110,CCc1ccc(CCNC(=O)C2CCCc3c2n(C)nn3)cc1,313.20229,[M+H]+,20.0,val,CCc1ccc(CCNC(=O)C2CCCc3nnn(C)c32)cc1 +476111,CCc1ccc(CCNC(=O)C2CCCc3c2n(C)nn3)cc1,313.20229,[M+H]+,45.0,val,CCc1ccc(CCNC(=O)C2CCCc3nnn(C)c32)cc1 +476112,CC(C)c1nn(C)cc1C(=O)N1C[C@@H](N)[C@H](c2ccccc2)C1,313.20229,[M+H]+,20.0,val,CC(C)c1nn(C)cc1C(=O)N1C[C@@H](N)[C@H](c2ccccc2)C1 +476113,CC(C)c1nn(C)cc1C(=O)N1C[C@@H](N)[C@H](c2ccccc2)C1,313.20229,[M+H]+,20.0,val,CC(C)c1nn(C)cc1C(=O)N1C[C@@H](N)[C@H](c2ccccc2)C1 +476114,CC(C)c1nn(C)cc1C(=O)N1C[C@@H](N)[C@H](c2ccccc2)C1,313.20229,[M+H]+,60.0,val,CC(C)c1nn(C)cc1C(=O)N1C[C@@H](N)[C@H](c2ccccc2)C1 +476115,CC(C)c1nn(C)cc1C(=O)N1C[C@@H](N)[C@H](c2ccccc2)C1,313.20229,[M+H]+,30.0,val,CC(C)c1nn(C)cc1C(=O)N1C[C@@H](N)[C@H](c2ccccc2)C1 +476116,CC(C)c1nn(C)cc1C(=O)N1C[C@@H](N)[C@H](c2ccccc2)C1,313.20229,[M+H]+,20.0,val,CC(C)c1nn(C)cc1C(=O)N1C[C@@H](N)[C@H](c2ccccc2)C1 +476117,CC(C)c1nn(C)cc1C(=O)N1C[C@@H](N)[C@H](c2ccccc2)C1,313.20229,[M+H]+,60.0,val,CC(C)c1nn(C)cc1C(=O)N1C[C@@H](N)[C@H](c2ccccc2)C1 +476118,CC(C)c1nn(C)cc1C(=O)N1C[C@@H](N)[C@H](c2ccccc2)C1,313.20229,[M+H]+,30.0,val,CC(C)c1nn(C)cc1C(=O)N1C[C@@H](N)[C@H](c2ccccc2)C1 +476119,CC(C)c1nn(C)cc1C(=O)N1C[C@@H](N)[C@H](c2ccccc2)C1,313.20229,[M+H]+,20.0,val,CC(C)c1nn(C)cc1C(=O)N1C[C@@H](N)[C@H](c2ccccc2)C1 +476120,Cc1cc2c(cc1)ncnc2NC1CCN(C2CCOC2)CC1,313.20229,[M+H]+,20.0,val,Cc1ccc2ncnc(NC3CCN(C4CCOC4)CC3)c2c1 +476121,Cc1cc2c(cc1)ncnc2NC1CCN(C2CCOC2)CC1,313.20229,[M+H]+,20.0,val,Cc1ccc2ncnc(NC3CCN(C4CCOC4)CC3)c2c1 +476122,Cc1cc2c(cc1)ncnc2NC1CCN(C2CCOC2)CC1,313.20229,[M+H]+,60.0,val,Cc1ccc2ncnc(NC3CCN(C4CCOC4)CC3)c2c1 +476123,Cc1cc2c(cc1)ncnc2NC1CCN(C2CCOC2)CC1,313.20229,[M+H]+,20.0,val,Cc1ccc2ncnc(NC3CCN(C4CCOC4)CC3)c2c1 +476124,Cc1cc2c(cc1)ncnc2NC1CCN(C2CCOC2)CC1,313.20229,[M+H]+,45.0,val,Cc1ccc2ncnc(NC3CCN(C4CCOC4)CC3)c2c1 +476125,Cc1cc2c(cc1)ncnc2NC1CCN(C2CCOC2)CC1,313.20229,[M+H]+,60.0,val,Cc1ccc2ncnc(NC3CCN(C4CCOC4)CC3)c2c1 +476126,Cc1cc2c(cc1)ncnc2NC1CCN(C2CCOC2)CC1,313.20229,[M+H]+,20.0,val,Cc1ccc2ncnc(NC3CCN(C4CCOC4)CC3)c2c1 +476127,Cc1cc2c(cc1)ncnc2NC1CCN(C2CCOC2)CC1,313.20229,[M+H]+,45.0,val,Cc1ccc2ncnc(NC3CCN(C4CCOC4)CC3)c2c1 +476128,CN1C2CCCC1CC(NC(=O)c1nn(C)c3ccccc13)C2,313.20229,[M+H]+,20.0,val,CN1C2CCCC1CC(NC(=O)c1nn(C)c3ccccc13)C2 +476129,CN1C2CCCC1CC(NC(=O)c1nn(C)c3ccccc13)C2,313.20229,[M+H]+,20.0,val,CN1C2CCCC1CC(NC(=O)c1nn(C)c3ccccc13)C2 +476130,CN1C2CCCC1CC(NC(=O)c1nn(C)c3ccccc13)C2,313.20229,[M+H]+,60.0,val,CN1C2CCCC1CC(NC(=O)c1nn(C)c3ccccc13)C2 +476131,CN1C2CCCC1CC(NC(=O)c1nn(C)c3ccccc13)C2,313.20229,[M+H]+,20.0,val,CN1C2CCCC1CC(NC(=O)c1nn(C)c3ccccc13)C2 +476132,CN1C2CCCC1CC(NC(=O)c1nn(C)c3ccccc13)C2,313.20229,[M+H]+,45.0,val,CN1C2CCCC1CC(NC(=O)c1nn(C)c3ccccc13)C2 +476133,CN1C2CCCC1CC(NC(=O)c1nn(C)c3ccccc13)C2,313.20229,[M+H]+,60.0,val,CN1C2CCCC1CC(NC(=O)c1nn(C)c3ccccc13)C2 +476134,CN1C2CCCC1CC(NC(=O)c1nn(C)c3ccccc13)C2,313.20229,[M+H]+,20.0,val,CN1C2CCCC1CC(NC(=O)c1nn(C)c3ccccc13)C2 +476135,CN1C2CCCC1CC(NC(=O)c1nn(C)c3ccccc13)C2,313.20229,[M+H]+,45.0,val,CN1C2CCCC1CC(NC(=O)c1nn(C)c3ccccc13)C2 +476136,CN1[C@@H]2CCC[C@H]1CC(NC(=O)c1nn(C)c3ccccc13)C2,313.20229,[M+H]+,20.0,val,CN1[C@@H]2CCC[C@H]1CC(NC(=O)c1nn(C)c3ccccc13)C2 +476137,CN1[C@@H]2CCC[C@H]1CC(NC(=O)c1nn(C)c3ccccc13)C2,313.20229,[M+H]+,20.0,val,CN1[C@@H]2CCC[C@H]1CC(NC(=O)c1nn(C)c3ccccc13)C2 +476138,CN1[C@@H]2CCC[C@H]1CC(NC(=O)c1nn(C)c3ccccc13)C2,313.20229,[M+H]+,60.0,val,CN1[C@@H]2CCC[C@H]1CC(NC(=O)c1nn(C)c3ccccc13)C2 +476139,CN1[C@@H]2CCC[C@H]1CC(NC(=O)c1nn(C)c3ccccc13)C2,313.20229,[M+H]+,20.0,val,CN1[C@@H]2CCC[C@H]1CC(NC(=O)c1nn(C)c3ccccc13)C2 +476140,CN1[C@@H]2CCC[C@H]1CC(NC(=O)c1nn(C)c3ccccc13)C2,313.20229,[M+H]+,45.0,val,CN1[C@@H]2CCC[C@H]1CC(NC(=O)c1nn(C)c3ccccc13)C2 +476141,CN1[C@@H]2CCC[C@H]1CC(NC(=O)c1nn(C)c3ccccc13)C2,313.20229,[M+H]+,60.0,val,CN1[C@@H]2CCC[C@H]1CC(NC(=O)c1nn(C)c3ccccc13)C2 +476142,CN1[C@@H]2CCC[C@H]1CC(NC(=O)c1nn(C)c3ccccc13)C2,313.20229,[M+H]+,20.0,val,CN1[C@@H]2CCC[C@H]1CC(NC(=O)c1nn(C)c3ccccc13)C2 +476143,CN1[C@@H]2CCC[C@H]1CC(NC(=O)c1nn(C)c3ccccc13)C2,313.20229,[M+H]+,45.0,val,CN1[C@@H]2CCC[C@H]1CC(NC(=O)c1nn(C)c3ccccc13)C2 +476144,CN1C2CCCC1CC(NC(=O)c1nn(C)c3ccccc13)C2,313.20229,[M+H]+,20.0,val,CN1C2CCCC1CC(NC(=O)c1nn(C)c3ccccc13)C2 +476145,CN1C2CCCC1CC(NC(=O)c1nn(C)c3ccccc13)C2,313.20229,[M+H]+,20.0,val,CN1C2CCCC1CC(NC(=O)c1nn(C)c3ccccc13)C2 +476146,CN1C2CCCC1CC(NC(=O)c1nn(C)c3ccccc13)C2,313.20229,[M+H]+,60.0,val,CN1C2CCCC1CC(NC(=O)c1nn(C)c3ccccc13)C2 +476147,CN1C2CCCC1CC(NC(=O)c1nn(C)c3ccccc13)C2,313.20229,[M+H]+,20.0,val,CN1C2CCCC1CC(NC(=O)c1nn(C)c3ccccc13)C2 +476148,CN1C2CCCC1CC(NC(=O)c1nn(C)c3ccccc13)C2,313.20229,[M+H]+,45.0,val,CN1C2CCCC1CC(NC(=O)c1nn(C)c3ccccc13)C2 +476149,Cn1nccc1-c1ccc(CCNC(=O)NC2CCCC2)cc1,347.16441,[M+Cl]-,20.0,val,Cn1nccc1-c1ccc(CCNC(=O)NC2CCCC2)cc1 +476150,Cn1nccc1-c1ccc(CCNC(=O)NC2CCCC2)cc1,347.16441,[M+Cl]-,15.0,val,Cn1nccc1-c1ccc(CCNC(=O)NC2CCCC2)cc1 +476151,Cn1nccc1-c1ccc(CCNC(=O)NC2CCCC2)cc1,347.16441,[M+Cl]-,15.0,val,Cn1nccc1-c1ccc(CCNC(=O)NC2CCCC2)cc1 +476152,Cn1nccc1-c1ccc(CCNC(=O)NC2CCCC2)cc1,357.19321,[M+FA]-,20.0,val,Cn1nccc1-c1ccc(CCNC(=O)NC2CCCC2)cc1 +476153,Cn1nccc1-c1ccc(CCNC(=O)NC2CCCC2)cc1,357.19321,[M+FA]-,15.0,val,Cn1nccc1-c1ccc(CCNC(=O)NC2CCCC2)cc1 +476154,Cn1nccc1-c1ccc(CCNC(=O)NC2CCCC2)cc1,357.19321,[M+FA]-,15.0,val,Cn1nccc1-c1ccc(CCNC(=O)NC2CCCC2)cc1 +476155,Cn1nccc1-c1ccc(CCNC(=O)NC2CCCC2)cc1,357.19321,[M+FA]-,20.0,val,Cn1nccc1-c1ccc(CCNC(=O)NC2CCCC2)cc1 +476156,Cn1nccc1-c1ccc(CCNC(=O)NC2CCCC2)cc1,357.19321,[M+FA]-,60.0,val,Cn1nccc1-c1ccc(CCNC(=O)NC2CCCC2)cc1 +476157,O=C(c1c[nH]c2ncccc12)N1CCN(C2CCCCC2)CC1,311.18774,[M-H]-,20.0,val,O=C(c1c[nH]c2ncccc12)N1CCN(C2CCCCC2)CC1 +476158,O=C(c1c[nH]c2ncccc12)N1CCN(C2CCCCC2)CC1,311.18774,[M-H]-,20.0,val,O=C(c1c[nH]c2ncccc12)N1CCN(C2CCCCC2)CC1 +476159,O=C(c1c[nH]c2ncccc12)N1CCN(C2CCCCC2)CC1,311.18774,[M-H]-,75.0,val,O=C(c1c[nH]c2ncccc12)N1CCN(C2CCCCC2)CC1 +476160,O=C(c1c[nH]c2ncccc12)N1CCN(C2CCCCC2)CC1,311.18774,[M-H]-,60.0,val,O=C(c1c[nH]c2ncccc12)N1CCN(C2CCCCC2)CC1 +476161,O=C(c1c[nH]c2ncccc12)N1CCN(C2CCCCC2)CC1,311.18774,[M-H]-,20.0,val,O=C(c1c[nH]c2ncccc12)N1CCN(C2CCCCC2)CC1 +476162,Cc1ccc(C)c(N2CCN(c3nc(=O)c(C)c(C)[nH]3)CC2)c1,311.18774,[M-H]-,20.0,val,Cc1ccc(C)c(N2CCN(c3nc(=O)c(C)c(C)[nH]3)CC2)c1 +476163,Cc1ccc(C)c(N2CCN(c3nc(=O)c(C)c(C)[nH]3)CC2)c1,311.18774,[M-H]-,20.0,val,Cc1ccc(C)c(N2CCN(c3nc(=O)c(C)c(C)[nH]3)CC2)c1 +476164,Cc1ccc(C)c(N2CCN(c3nc(=O)c(C)c(C)[nH]3)CC2)c1,311.18774,[M-H]-,45.0,val,Cc1ccc(C)c(N2CCN(c3nc(=O)c(C)c(C)[nH]3)CC2)c1 +476165,Cc1ccc(C)c(N2CCN(c3nc(=O)c(C)c(C)[nH]3)CC2)c1,311.18774,[M-H]-,60.0,val,Cc1ccc(C)c(N2CCN(c3nc(=O)c(C)c(C)[nH]3)CC2)c1 +476166,Cc1ccc(C)c(N2CCN(c3nc(=O)c(C)c(C)[nH]3)CC2)c1,311.18774,[M-H]-,20.0,val,Cc1ccc(C)c(N2CCN(c3nc(=O)c(C)c(C)[nH]3)CC2)c1 +476167,CC(C)c1nc2ccccc2n1C1CN(C2CCCNC2=O)C1,313.20229,[M+H]+,20.0,val,CC(C)c1nc2ccccc2n1C1CN(C2CCCNC2=O)C1 +476168,CC(C)c1nc2ccccc2n1C1CN(C2CCCNC2=O)C1,313.20229,[M+H]+,20.0,val,CC(C)c1nc2ccccc2n1C1CN(C2CCCNC2=O)C1 +476169,CC(C)c1nc2ccccc2n1C1CN(C2CCCNC2=O)C1,313.20229,[M+H]+,60.0,val,CC(C)c1nc2ccccc2n1C1CN(C2CCCNC2=O)C1 +476170,CC(C)c1nc2ccccc2n1C1CN(C2CCCNC2=O)C1,313.20229,[M+H]+,30.0,val,CC(C)c1nc2ccccc2n1C1CN(C2CCCNC2=O)C1 +476171,CC(C)c1nc2ccccc2n1C1CN(C2CCCNC2=O)C1,313.20229,[M+H]+,20.0,val,CC(C)c1nc2ccccc2n1C1CN(C2CCCNC2=O)C1 +476172,CC(C)c1nc2ccccc2n1C1CN(C2CCCNC2=O)C1,313.20229,[M+H]+,30.0,val,CC(C)c1nc2ccccc2n1C1CN(C2CCCNC2=O)C1 +476173,CC(C)c1nc2ccccc2n1C1CN(C2CCCNC2=O)C1,313.20229,[M+H]+,20.0,val,CC(C)c1nc2ccccc2n1C1CN(C2CCCNC2=O)C1 +476174,CC(C)c1nc2ccccc2n1C1CN(C2CCCNC2=O)C1,313.20229,[M+H]+,60.0,val,CC(C)c1nc2ccccc2n1C1CN(C2CCCNC2=O)C1 +476175,CCN1CCCC1CNCc1cccc(Oc2ncccn2)c1,313.20229,[M+H]+,20.0,val,CCN1CCCC1CNCc1cccc(Oc2ncccn2)c1 +476176,CCN1CCCC1CNCc1cccc(Oc2ncccn2)c1,313.20229,[M+H]+,20.0,val,CCN1CCCC1CNCc1cccc(Oc2ncccn2)c1 +476177,CCN1CCCC1CNCc1cccc(Oc2ncccn2)c1,313.20229,[M+H]+,60.0,val,CCN1CCCC1CNCc1cccc(Oc2ncccn2)c1 +476178,CCN1CCCC1CNCc1cccc(Oc2ncccn2)c1,313.20229,[M+H]+,30.0,val,CCN1CCCC1CNCc1cccc(Oc2ncccn2)c1 +476179,CCN1CCCC1CNCc1cccc(Oc2ncccn2)c1,313.20229,[M+H]+,20.0,val,CCN1CCCC1CNCc1cccc(Oc2ncccn2)c1 +476180,CCN1CCCC1CNCc1cccc(Oc2ncccn2)c1,313.20229,[M+H]+,30.0,val,CCN1CCCC1CNCc1cccc(Oc2ncccn2)c1 +476181,CCN1CCCC1CNCc1cccc(Oc2ncccn2)c1,313.20229,[M+H]+,20.0,val,CCN1CCCC1CNCc1cccc(Oc2ncccn2)c1 +476182,CCN1CCCC1CNCc1cccc(Oc2ncccn2)c1,313.20229,[M+H]+,60.0,val,CCN1CCCC1CNCc1cccc(Oc2ncccn2)c1 +476183,Cn1nccc1-c1ccc(CCNC(=O)NC2CCCC2)cc1,313.20229,[M+H]+,20.0,val,Cn1nccc1-c1ccc(CCNC(=O)NC2CCCC2)cc1 +476184,Cn1nccc1-c1ccc(CCNC(=O)NC2CCCC2)cc1,313.20229,[M+H]+,20.0,val,Cn1nccc1-c1ccc(CCNC(=O)NC2CCCC2)cc1 +476185,Cn1nccc1-c1ccc(CCNC(=O)NC2CCCC2)cc1,313.20229,[M+H]+,45.0,val,Cn1nccc1-c1ccc(CCNC(=O)NC2CCCC2)cc1 +476186,Cn1nccc1-c1ccc(CCNC(=O)NC2CCCC2)cc1,313.20229,[M+H]+,60.0,val,Cn1nccc1-c1ccc(CCNC(=O)NC2CCCC2)cc1 +476187,Cn1nccc1-c1ccc(CCNC(=O)NC2CCCC2)cc1,313.20229,[M+H]+,20.0,val,Cn1nccc1-c1ccc(CCNC(=O)NC2CCCC2)cc1 +476188,Cn1nccc1-c1ccc(CCNC(=O)NC2CCCC2)cc1,313.20229,[M+H]+,20.0,val,Cn1nccc1-c1ccc(CCNC(=O)NC2CCCC2)cc1 +476189,Cn1nccc1-c1ccc(CCNC(=O)NC2CCCC2)cc1,313.20229,[M+H]+,45.0,val,Cn1nccc1-c1ccc(CCNC(=O)NC2CCCC2)cc1 +476190,Cn1nccc1-c1ccc(CCNC(=O)NC2CCCC2)cc1,313.20229,[M+H]+,60.0,val,Cn1nccc1-c1ccc(CCNC(=O)NC2CCCC2)cc1 +476191,Cc1ccc(C)c(N2CCN(c3nc(=O)c(C)c(C)[nH]3)CC2)c1,313.20229,[M+H]+,20.0,val,Cc1ccc(C)c(N2CCN(c3nc(=O)c(C)c(C)[nH]3)CC2)c1 +476192,Cc1ccc(C)c(N2CCN(c3nc(=O)c(C)c(C)[nH]3)CC2)c1,313.20229,[M+H]+,20.0,val,Cc1ccc(C)c(N2CCN(c3nc(=O)c(C)c(C)[nH]3)CC2)c1 +476193,Cc1ccc(C)c(N2CCN(c3nc(=O)c(C)c(C)[nH]3)CC2)c1,313.20229,[M+H]+,60.0,val,Cc1ccc(C)c(N2CCN(c3nc(=O)c(C)c(C)[nH]3)CC2)c1 +476194,Cc1ccc(C)c(N2CCN(c3nc(=O)c(C)c(C)[nH]3)CC2)c1,313.20229,[M+H]+,30.0,val,Cc1ccc(C)c(N2CCN(c3nc(=O)c(C)c(C)[nH]3)CC2)c1 +476195,Cc1ccc(C)c(N2CCN(c3nc(=O)c(C)c(C)[nH]3)CC2)c1,313.20229,[M+H]+,20.0,val,Cc1ccc(C)c(N2CCN(c3nc(=O)c(C)c(C)[nH]3)CC2)c1 +476196,Cc1ccc(C)c(N2CCN(c3nc(=O)c(C)c(C)[nH]3)CC2)c1,313.20229,[M+H]+,60.0,val,Cc1ccc(C)c(N2CCN(c3nc(=O)c(C)c(C)[nH]3)CC2)c1 +476197,Cc1ccc(C)c(N2CCN(c3nc(=O)c(C)c(C)[nH]3)CC2)c1,313.20229,[M+H]+,30.0,val,Cc1ccc(C)c(N2CCN(c3nc(=O)c(C)c(C)[nH]3)CC2)c1 +476198,Cc1ccc(C)c(N2CCN(c3nc(=O)c(C)c(C)[nH]3)CC2)c1,313.20229,[M+H]+,20.0,val,Cc1ccc(C)c(N2CCN(c3nc(=O)c(C)c(C)[nH]3)CC2)c1 +476199,O=C(c1c[nH]c2ncccc12)N1CCN(C2CCCCC2)CC1,313.20229,[M+H]+,20.0,val,O=C(c1c[nH]c2ncccc12)N1CCN(C2CCCCC2)CC1 +476200,O=C(c1c[nH]c2ncccc12)N1CCN(C2CCCCC2)CC1,313.20229,[M+H]+,20.0,val,O=C(c1c[nH]c2ncccc12)N1CCN(C2CCCCC2)CC1 +476201,O=C(c1c[nH]c2ncccc12)N1CCN(C2CCCCC2)CC1,313.20229,[M+H]+,60.0,val,O=C(c1c[nH]c2ncccc12)N1CCN(C2CCCCC2)CC1 +476202,O=C(c1c[nH]c2ncccc12)N1CCN(C2CCCCC2)CC1,313.20229,[M+H]+,30.0,val,O=C(c1c[nH]c2ncccc12)N1CCN(C2CCCCC2)CC1 +476203,O=C(c1c[nH]c2ncccc12)N1CCN(C2CCCCC2)CC1,313.20229,[M+H]+,20.0,val,O=C(c1c[nH]c2ncccc12)N1CCN(C2CCCCC2)CC1 +476204,O=C(c1c[nH]c2ncccc12)N1CCN(C2CCCCC2)CC1,313.20229,[M+H]+,30.0,val,O=C(c1c[nH]c2ncccc12)N1CCN(C2CCCCC2)CC1 +476205,O=C(c1c[nH]c2ncccc12)N1CCN(C2CCCCC2)CC1,313.20229,[M+H]+,60.0,val,O=C(c1c[nH]c2ncccc12)N1CCN(C2CCCCC2)CC1 +476206,O=C(c1c[nH]c2ncccc12)N1CCN(C2CCCCC2)CC1,313.20229,[M+H]+,20.0,val,O=C(c1c[nH]c2ncccc12)N1CCN(C2CCCCC2)CC1 +476207,Cc1cc(N2CCC(COc3ccncc3C)CC2)nc(C)n1,313.20229,[M+H]+,20.0,val,Cc1cc(N2CCC(COc3ccncc3C)CC2)nc(C)n1 +476208,Cc1cc(N2CCC(COc3ccncc3C)CC2)nc(C)n1,313.20229,[M+H]+,20.0,val,Cc1cc(N2CCC(COc3ccncc3C)CC2)nc(C)n1 +476209,Cc1cc(N2CCC(COc3ccncc3C)CC2)nc(C)n1,313.20229,[M+H]+,60.0,val,Cc1cc(N2CCC(COc3ccncc3C)CC2)nc(C)n1 +476210,Cc1cc(N2CCC(COc3ccncc3C)CC2)nc(C)n1,313.20229,[M+H]+,30.0,val,Cc1cc(N2CCC(COc3ccncc3C)CC2)nc(C)n1 +476211,Cc1cc(N2CCC(COc3ccncc3C)CC2)nc(C)n1,313.20229,[M+H]+,20.0,val,Cc1cc(N2CCC(COc3ccncc3C)CC2)nc(C)n1 +476212,Cc1cc(C)nc(N2CCC(COc3ncccc3C)CC2)n1,313.20229,[M+H]+,20.0,val,Cc1cc(C)nc(N2CCC(COc3ncccc3C)CC2)n1 +476213,Cc1cc(C)nc(N2CCC(COc3ncccc3C)CC2)n1,313.20229,[M+H]+,20.0,val,Cc1cc(C)nc(N2CCC(COc3ncccc3C)CC2)n1 +476214,Cc1cc(C)nc(N2CCC(COc3ncccc3C)CC2)n1,313.20229,[M+H]+,15.0,val,Cc1cc(C)nc(N2CCC(COc3ncccc3C)CC2)n1 +476215,Cc1cc(C)nc(N2CCC(COc3ncccc3C)CC2)n1,313.20229,[M+H]+,60.0,val,Cc1cc(C)nc(N2CCC(COc3ncccc3C)CC2)n1 +476216,Cc1cc(C)nc(N2CCC(COc3ncccc3C)CC2)n1,313.20229,[M+H]+,30.0,val,Cc1cc(C)nc(N2CCC(COc3ncccc3C)CC2)n1 +476217,Cc1cc(C)nc(N2CCC(COc3ncccc3C)CC2)n1,313.20229,[M+H]+,20.0,val,Cc1cc(C)nc(N2CCC(COc3ncccc3C)CC2)n1 +476218,Cc1cc(C)nc(N2CCC(COc3ncccc3C)CC2)n1,313.20229,[M+H]+,15.0,val,Cc1cc(C)nc(N2CCC(COc3ncccc3C)CC2)n1 +476219,Cc1cc(C)nc(N2CCC(COc3ncccc3C)CC2)n1,313.20229,[M+H]+,60.0,val,Cc1cc(C)nc(N2CCC(COc3ncccc3C)CC2)n1 +476220,Cc1cc(C)nc(N2CCC(COc3ncccc3C)CC2)n1,313.20229,[M+H]+,20.0,val,Cc1cc(C)nc(N2CCC(COc3ncccc3C)CC2)n1 +476221,CCc1cnc(N2CCCC(COc3ccnc(C)c3)C2)nc1,313.20229,[M+H]+,20.0,val,CCc1cnc(N2CCCC(COc3ccnc(C)c3)C2)nc1 +476222,CCc1cnc(N2CCCC(COc3ccnc(C)c3)C2)nc1,313.20229,[M+H]+,20.0,val,CCc1cnc(N2CCCC(COc3ccnc(C)c3)C2)nc1 +476223,CCc1cnc(N2CCCC(COc3ccnc(C)c3)C2)nc1,313.20229,[M+H]+,60.0,val,CCc1cnc(N2CCCC(COc3ccnc(C)c3)C2)nc1 +476224,CCc1cnc(N2CCCC(COc3ccnc(C)c3)C2)nc1,313.20229,[M+H]+,15.0,val,CCc1cnc(N2CCCC(COc3ccnc(C)c3)C2)nc1 +476225,CCc1cnc(N2CCCC(COc3ccnc(C)c3)C2)nc1,313.20229,[M+H]+,20.0,val,CCc1cnc(N2CCCC(COc3ccnc(C)c3)C2)nc1 +476226,CCc1cnc(N2CCCC(COc3ccnc(C)c3)C2)nc1,313.20229,[M+H]+,60.0,val,CCc1cnc(N2CCCC(COc3ccnc(C)c3)C2)nc1 +476227,CCc1cnc(N2CCCC(COc3ccnc(C)c3)C2)nc1,313.20229,[M+H]+,15.0,val,CCc1cnc(N2CCCC(COc3ccnc(C)c3)C2)nc1 +476228,CCc1cnc(N2CCCC(COc3ccnc(C)c3)C2)nc1,313.20229,[M+H]+,20.0,val,CCc1cnc(N2CCCC(COc3ccnc(C)c3)C2)nc1 +476229,CC(C)c1noc(CN2CC3CN(c4ccccc4)CC3C2)n1,313.20229,[M+H]+,20.0,val,CC(C)c1noc(CN2CC3CN(c4ccccc4)CC3C2)n1 +476230,CC(C)c1noc(CN2CC3CN(c4ccccc4)CC3C2)n1,313.20229,[M+H]+,20.0,val,CC(C)c1noc(CN2CC3CN(c4ccccc4)CC3C2)n1 +476231,CC(C)c1noc(CN2CC3CN(c4ccccc4)CC3C2)n1,313.20229,[M+H]+,60.0,val,CC(C)c1noc(CN2CC3CN(c4ccccc4)CC3C2)n1 +476232,CC(C)c1noc(CN2CC3CN(c4ccccc4)CC3C2)n1,313.20229,[M+H]+,30.0,val,CC(C)c1noc(CN2CC3CN(c4ccccc4)CC3C2)n1 +476233,CC(C)c1noc(CN2CC3CN(c4ccccc4)CC3C2)n1,313.20229,[M+H]+,20.0,val,CC(C)c1noc(CN2CC3CN(c4ccccc4)CC3C2)n1 +476234,CC(C)c1noc(CN2CC3CN(c4ccccc4)CC3C2)n1,313.20229,[M+H]+,30.0,val,CC(C)c1noc(CN2CC3CN(c4ccccc4)CC3C2)n1 +476235,CC(C)c1noc(CN2CC3CN(c4ccccc4)CC3C2)n1,313.20229,[M+H]+,60.0,val,CC(C)c1noc(CN2CC3CN(c4ccccc4)CC3C2)n1 +476236,CC(C)c1noc(CN2CC3CN(c4ccccc4)CC3C2)n1,313.20229,[M+H]+,20.0,val,CC(C)c1noc(CN2CC3CN(c4ccccc4)CC3C2)n1 +476237,CN(C)c1cccc(C(=O)N2CCCCC2c2ccnn2C)c1,313.20229,[M+H]+,20.0,val,CN(C)c1cccc(C(=O)N2CCCCC2c2ccnn2C)c1 +476238,CN(C)c1cccc(C(=O)N2CCCCC2c2ccnn2C)c1,313.20229,[M+H]+,20.0,val,CN(C)c1cccc(C(=O)N2CCCCC2c2ccnn2C)c1 +476239,CN(C)c1cccc(C(=O)N2CCCCC2c2ccnn2C)c1,313.20229,[M+H]+,60.0,val,CN(C)c1cccc(C(=O)N2CCCCC2c2ccnn2C)c1 +476240,CN(C)c1cccc(C(=O)N2CCCCC2c2ccnn2C)c1,313.20229,[M+H]+,30.0,val,CN(C)c1cccc(C(=O)N2CCCCC2c2ccnn2C)c1 +476241,CN(C)c1cccc(C(=O)N2CCCCC2c2ccnn2C)c1,313.20229,[M+H]+,20.0,val,CN(C)c1cccc(C(=O)N2CCCCC2c2ccnn2C)c1 +476242,CN(C)c1cccc(C(=O)N2CCCCC2c2ccnn2C)c1,313.20229,[M+H]+,20.0,val,CN(C)c1cccc(C(=O)N2CCCCC2c2ccnn2C)c1 +476243,CN(C)c1cccc(C(=O)N2CCCCC2c2ccnn2C)c1,313.20229,[M+H]+,30.0,val,CN(C)c1cccc(C(=O)N2CCCCC2c2ccnn2C)c1 +476244,CN(C)c1cccc(C(=O)N2CCCCC2c2ccnn2C)c1,313.20229,[M+H]+,60.0,val,CN(C)c1cccc(C(=O)N2CCCCC2c2ccnn2C)c1 +476245,Cc1cccc(OCC2CCCN(c3nc(C)cc(C)n3)C2)n1,313.20229,[M+H]+,20.0,val,Cc1cccc(OCC2CCCN(c3nc(C)cc(C)n3)C2)n1 +476246,Cc1cccc(OCC2CCCN(c3nc(C)cc(C)n3)C2)n1,313.20229,[M+H]+,20.0,val,Cc1cccc(OCC2CCCN(c3nc(C)cc(C)n3)C2)n1 +476247,Cc1cccc(OCC2CCCN(c3nc(C)cc(C)n3)C2)n1,313.20229,[M+H]+,60.0,val,Cc1cccc(OCC2CCCN(c3nc(C)cc(C)n3)C2)n1 +476248,Cc1cccc(OCC2CCCN(c3nc(C)cc(C)n3)C2)n1,313.20229,[M+H]+,30.0,val,Cc1cccc(OCC2CCCN(c3nc(C)cc(C)n3)C2)n1 +476249,Cc1cccc(OCC2CCCN(c3nc(C)cc(C)n3)C2)n1,313.20229,[M+H]+,20.0,val,Cc1cccc(OCC2CCCN(c3nc(C)cc(C)n3)C2)n1 +476250,Cc1cccc(OCC2CCCN(c3nc(C)cc(C)n3)C2)n1,335.18423,[M+Na]+,20.0,val,Cc1cccc(OCC2CCCN(c3nc(C)cc(C)n3)C2)n1 +476251,Cc1cccc(OCC2CCCN(c3nc(C)cc(C)n3)C2)n1,335.18423,[M+Na]+,20.0,val,Cc1cccc(OCC2CCCN(c3nc(C)cc(C)n3)C2)n1 +476252,Cc1cccc(OCC2CCCN(c3nc(C)cc(C)n3)C2)n1,335.18423,[M+Na]+,60.0,val,Cc1cccc(OCC2CCCN(c3nc(C)cc(C)n3)C2)n1 +476253,Cc1cccc(OCC2CCCN(c3nc(C)cc(C)n3)C2)n1,335.18423,[M+Na]+,30.0,val,Cc1cccc(OCC2CCCN(c3nc(C)cc(C)n3)C2)n1 +476254,Cc1cccc(OCC2CCCN(c3nc(C)cc(C)n3)C2)n1,335.18423,[M+Na]+,20.0,val,Cc1cccc(OCC2CCCN(c3nc(C)cc(C)n3)C2)n1 +476255,CN1[C@@H]2CCC[C@H]1CC(NC(=O)c1nn(C)c3ccccc13)C2,313.20229,[M+H]+,20.0,val,CN1[C@@H]2CCC[C@H]1CC(NC(=O)c1nn(C)c3ccccc13)C2 +476256,CN1[C@@H]2CCC[C@H]1CC(NC(=O)c1nn(C)c3ccccc13)C2,313.20229,[M+H]+,20.0,val,CN1[C@@H]2CCC[C@H]1CC(NC(=O)c1nn(C)c3ccccc13)C2 +476257,CN1[C@@H]2CCC[C@H]1CC(NC(=O)c1nn(C)c3ccccc13)C2,313.20229,[M+H]+,45.0,val,CN1[C@@H]2CCC[C@H]1CC(NC(=O)c1nn(C)c3ccccc13)C2 +476258,CN1[C@@H]2CCC[C@H]1CC(NC(=O)c1nn(C)c3ccccc13)C2,313.20229,[M+H]+,60.0,val,CN1[C@@H]2CCC[C@H]1CC(NC(=O)c1nn(C)c3ccccc13)C2 +476259,CN1[C@@H]2CCC[C@H]1CC(NC(=O)c1nn(C)c3ccccc13)C2,313.20229,[M+H]+,20.0,val,CN1[C@@H]2CCC[C@H]1CC(NC(=O)c1nn(C)c3ccccc13)C2 +476260,CN1[C@@H]2CCC[C@H]1CC(NC(=O)c1nn(C)c3ccccc13)C2,313.20229,[M+H]+,60.0,val,CN1[C@@H]2CCC[C@H]1CC(NC(=O)c1nn(C)c3ccccc13)C2 +476261,CN1[C@@H]2CCC[C@H]1CC(NC(=O)c1nn(C)c3ccccc13)C2,313.20229,[M+H]+,45.0,val,CN1[C@@H]2CCC[C@H]1CC(NC(=O)c1nn(C)c3ccccc13)C2 +476262,CN1[C@@H]2CCC[C@H]1CC(NC(=O)c1nn(C)c3ccccc13)C2,313.20229,[M+H]+,20.0,val,CN1[C@@H]2CCC[C@H]1CC(NC(=O)c1nn(C)c3ccccc13)C2 +476263,Cc1cc(OCC2CCN(c3ncnc(C)c3C)CC2)ccn1,313.20229,[M+H]+,20.0,val,Cc1cc(OCC2CCN(c3ncnc(C)c3C)CC2)ccn1 +476264,Cc1cc(OCC2CCN(c3ncnc(C)c3C)CC2)ccn1,313.20229,[M+H]+,20.0,val,Cc1cc(OCC2CCN(c3ncnc(C)c3C)CC2)ccn1 +476265,Cc1cc(OCC2CCN(c3ncnc(C)c3C)CC2)ccn1,313.20229,[M+H]+,15.0,val,Cc1cc(OCC2CCN(c3ncnc(C)c3C)CC2)ccn1 +476266,Cc1cc(OCC2CCN(c3ncnc(C)c3C)CC2)ccn1,313.20229,[M+H]+,60.0,val,Cc1cc(OCC2CCN(c3ncnc(C)c3C)CC2)ccn1 +476267,Cc1cc(OCC2CCN(c3ncnc(C)c3C)CC2)ccn1,313.20229,[M+H]+,20.0,val,Cc1cc(OCC2CCN(c3ncnc(C)c3C)CC2)ccn1 +476268,Cc1cc(OCC2CCN(c3ncnc(C)c3C)CC2)ccn1,313.20229,[M+H]+,20.0,val,Cc1cc(OCC2CCN(c3ncnc(C)c3C)CC2)ccn1 +476269,Cc1cc(OCC2CCN(c3ncnc(C)c3C)CC2)ccn1,313.20229,[M+H]+,15.0,val,Cc1cc(OCC2CCN(c3ncnc(C)c3C)CC2)ccn1 +476270,Cc1cc(OCC2CCN(c3ncnc(C)c3C)CC2)ccn1,313.20229,[M+H]+,60.0,val,Cc1cc(OCC2CCN(c3ncnc(C)c3C)CC2)ccn1 +476271,CCc1cc(C(=O)NC2CCN(c3nccn3C)CC2)c(O)cc1,327.18265,[M-H]-,20.0,val,CCc1ccc(O)c(C(=O)NC2CCN(c3nccn3C)CC2)c1 +476272,CCc1cc(C(=O)NC2CCN(c3nccn3C)CC2)c(O)cc1,327.18265,[M-H]-,20.0,val,CCc1ccc(O)c(C(=O)NC2CCN(c3nccn3C)CC2)c1 +476273,CCc1cc(C(=O)NC2CCN(c3nccn3C)CC2)c(O)cc1,327.18265,[M-H]-,60.0,val,CCc1ccc(O)c(C(=O)NC2CCN(c3nccn3C)CC2)c1 +476274,CCc1cc(C(=O)NC2CCN(c3nccn3C)CC2)c(O)cc1,327.18265,[M-H]-,20.0,val,CCc1ccc(O)c(C(=O)NC2CCN(c3nccn3C)CC2)c1 +476275,CCc1cc(C(=O)NC2CCN(c3nccn3C)CC2)c(O)cc1,327.18265,[M-H]-,45.0,val,CCc1ccc(O)c(C(=O)NC2CCN(c3nccn3C)CC2)c1 +476276,CCc1cc(C(=O)NC2CCN(c3nccn3C)CC2)c(O)cc1,327.18265,[M-H]-,60.0,val,CCc1ccc(O)c(C(=O)NC2CCN(c3nccn3C)CC2)c1 +476277,CCc1cc(C(=O)NC2CCN(c3nccn3C)CC2)c(O)cc1,327.18265,[M-H]-,20.0,val,CCc1ccc(O)c(C(=O)NC2CCN(c3nccn3C)CC2)c1 +476278,CCC(C)C(=O)N1CCCC(C(=O)NCc2cc(C#N)ncc2)C1,327.18265,[M-H]-,20.0,val,CCC(C)C(=O)N1CCCC(C(=O)NCc2ccnc(C#N)c2)C1 +476279,CCC(C)C(=O)N1CCCC(C(=O)NCc2cc(C#N)ncc2)C1,327.18265,[M-H]-,20.0,val,CCC(C)C(=O)N1CCCC(C(=O)NCc2ccnc(C#N)c2)C1 +476280,CCC(C)C(=O)N1CCCC(C(=O)NCc2cc(C#N)ncc2)C1,327.18265,[M-H]-,60.0,val,CCC(C)C(=O)N1CCCC(C(=O)NCc2ccnc(C#N)c2)C1 +476281,CCC(C)C(=O)N1CCCC(C(=O)NCc2cc(C#N)ncc2)C1,327.18265,[M-H]-,30.0,val,CCC(C)C(=O)N1CCCC(C(=O)NCc2ccnc(C#N)c2)C1 +476282,CCC(C)C(=O)N1CCCC(C(=O)NCc2cc(C#N)ncc2)C1,327.18265,[M-H]-,20.0,val,CCC(C)C(=O)N1CCCC(C(=O)NCc2ccnc(C#N)c2)C1 +476283,CCC(C)C(=O)N1CCCC(C(=O)NCc2cc(C#N)ncc2)C1,327.18265,[M-H]-,60.0,val,CCC(C)C(=O)N1CCCC(C(=O)NCc2ccnc(C#N)c2)C1 +476284,CCC(C)C(=O)N1CCCC(C(=O)NCc2cc(C#N)ncc2)C1,327.18265,[M-H]-,30.0,val,CCC(C)C(=O)N1CCCC(C(=O)NCc2ccnc(C#N)c2)C1 +476285,CCC(C)C(=O)N1CCCC(C(=O)NCc2cc(C#N)ncc2)C1,327.18265,[M-H]-,20.0,val,CCC(C)C(=O)N1CCCC(C(=O)NCc2ccnc(C#N)c2)C1 +476286,CCC(C)C(=O)N1CCCC(C(=O)NCc2cc(C#N)ncc2)C1,363.15933,[M+Cl]-,20.0,val,CCC(C)C(=O)N1CCCC(C(=O)NCc2ccnc(C#N)c2)C1 +476287,CCC(C)C(=O)N1CCCC(C(=O)NCc2cc(C#N)ncc2)C1,363.15933,[M+Cl]-,20.0,val,CCC(C)C(=O)N1CCCC(C(=O)NCc2ccnc(C#N)c2)C1 +476288,CCC(C)C(=O)N1CCCC(C(=O)NCc2cc(C#N)ncc2)C1,363.15933,[M+Cl]-,60.0,val,CCC(C)C(=O)N1CCCC(C(=O)NCc2ccnc(C#N)c2)C1 +476289,CCC(C)C(=O)N1CCCC(C(=O)NCc2cc(C#N)ncc2)C1,363.15933,[M+Cl]-,15.0,val,CCC(C)C(=O)N1CCCC(C(=O)NCc2ccnc(C#N)c2)C1 +476290,CCC(C)C(=O)N1CCCC(C(=O)NCc2cc(C#N)ncc2)C1,363.15933,[M+Cl]-,20.0,val,CCC(C)C(=O)N1CCCC(C(=O)NCc2ccnc(C#N)c2)C1 +476291,CCC(C)C(=O)N1CCCC(C(=O)NCc2cc(C#N)ncc2)C1,373.18813,[M+FA]-,20.0,val,CCC(C)C(=O)N1CCCC(C(=O)NCc2ccnc(C#N)c2)C1 +476292,CCC(C)C(=O)N1CCCC(C(=O)NCc2cc(C#N)ncc2)C1,373.18813,[M+FA]-,20.0,val,CCC(C)C(=O)N1CCCC(C(=O)NCc2ccnc(C#N)c2)C1 +476293,CCC(C)C(=O)N1CCCC(C(=O)NCc2cc(C#N)ncc2)C1,373.18813,[M+FA]-,60.0,val,CCC(C)C(=O)N1CCCC(C(=O)NCc2ccnc(C#N)c2)C1 +476294,CCC(C)C(=O)N1CCCC(C(=O)NCc2cc(C#N)ncc2)C1,373.18813,[M+FA]-,15.0,val,CCC(C)C(=O)N1CCCC(C(=O)NCc2ccnc(C#N)c2)C1 +476295,CCC(C)C(=O)N1CCCC(C(=O)NCc2cc(C#N)ncc2)C1,373.18813,[M+FA]-,20.0,val,CCC(C)C(=O)N1CCCC(C(=O)NCc2ccnc(C#N)c2)C1 +476296,CCOc1ccccc1CCNC(=O)C1CCc2nc(C)nn2C1,373.18813,[M+FA]-,20.0,val,CCOc1ccccc1CCNC(=O)C1CCc2nc(C)nn2C1 +476297,CCOc1ccccc1CCNC(=O)C1CCc2nc(C)nn2C1,373.18813,[M+FA]-,20.0,val,CCOc1ccccc1CCNC(=O)C1CCc2nc(C)nn2C1 +476298,CCOc1ccccc1CCNC(=O)C1CCc2nc(C)nn2C1,373.18813,[M+FA]-,60.0,val,CCOc1ccccc1CCNC(=O)C1CCc2nc(C)nn2C1 +476299,CCOc1ccccc1CCNC(=O)C1CCc2nc(C)nn2C1,373.18813,[M+FA]-,15.0,val,CCOc1ccccc1CCNC(=O)C1CCc2nc(C)nn2C1 +476300,CCOc1ccccc1CCNC(=O)C1CCc2nc(C)nn2C1,373.18813,[M+FA]-,20.0,val,CCOc1ccccc1CCNC(=O)C1CCc2nc(C)nn2C1 +476301,CCN1CC[C@H]2OCCN(C(=O)Cc3cc4c(cc3)cn[nH]4)[C@H]2C1,327.18265,[M-H]-,20.0,val,CCN1CC[C@H]2OCCN(C(=O)Cc3ccc4cn[nH]c4c3)[C@H]2C1 +476302,CCN1CC[C@H]2OCCN(C(=O)Cc3cc4c(cc3)cn[nH]4)[C@H]2C1,327.18265,[M-H]-,20.0,val,CCN1CC[C@H]2OCCN(C(=O)Cc3ccc4cn[nH]c4c3)[C@H]2C1 +476303,CCN1CC[C@H]2OCCN(C(=O)Cc3cc4c(cc3)cn[nH]4)[C@H]2C1,327.18265,[M-H]-,60.0,val,CCN1CC[C@H]2OCCN(C(=O)Cc3ccc4cn[nH]c4c3)[C@H]2C1 +476304,CCN1CC[C@H]2OCCN(C(=O)Cc3cc4c(cc3)cn[nH]4)[C@H]2C1,327.18265,[M-H]-,20.0,val,CCN1CC[C@H]2OCCN(C(=O)Cc3ccc4cn[nH]c4c3)[C@H]2C1 +476305,CCN1CC[C@H]2OCCN(C(=O)Cc3cc4c(cc3)cn[nH]4)[C@H]2C1,327.18265,[M-H]-,60.0,val,CCN1CC[C@H]2OCCN(C(=O)Cc3ccc4cn[nH]c4c3)[C@H]2C1 +476306,Cc1ccc(C(=O)NC(C(=O)Nc2cc(C)nn2C)C(C)C)cc1,327.18265,[M-H]-,20.0,val,Cc1ccc(C(=O)NC(C(=O)Nc2cc(C)nn2C)C(C)C)cc1 +476307,Cc1ccc(C(=O)NC(C(=O)Nc2cc(C)nn2C)C(C)C)cc1,327.18265,[M-H]-,20.0,val,Cc1ccc(C(=O)NC(C(=O)Nc2cc(C)nn2C)C(C)C)cc1 +476308,Cc1ccc(C(=O)NC(C(=O)Nc2cc(C)nn2C)C(C)C)cc1,327.18265,[M-H]-,60.0,val,Cc1ccc(C(=O)NC(C(=O)Nc2cc(C)nn2C)C(C)C)cc1 +476309,Cc1ccc(C(=O)NC(C(=O)Nc2cc(C)nn2C)C(C)C)cc1,327.18265,[M-H]-,30.0,val,Cc1ccc(C(=O)NC(C(=O)Nc2cc(C)nn2C)C(C)C)cc1 +476310,Cc1ccc(C(=O)NC(C(=O)Nc2cc(C)nn2C)C(C)C)cc1,327.18265,[M-H]-,20.0,val,Cc1ccc(C(=O)NC(C(=O)Nc2cc(C)nn2C)C(C)C)cc1 +476311,Cc1ccc(C(=O)NC(C(=O)Nc2cc(C)nn2C)C(C)C)cc1,327.18265,[M-H]-,60.0,val,Cc1ccc(C(=O)NC(C(=O)Nc2cc(C)nn2C)C(C)C)cc1 +476312,Cc1ccc(C(=O)NC(C(=O)Nc2cc(C)nn2C)C(C)C)cc1,327.18265,[M-H]-,30.0,val,Cc1ccc(C(=O)NC(C(=O)Nc2cc(C)nn2C)C(C)C)cc1 +476313,Cc1ccc(C(=O)NC(C(=O)Nc2cc(C)nn2C)C(C)C)cc1,327.18265,[M-H]-,20.0,val,Cc1ccc(C(=O)NC(C(=O)Nc2cc(C)nn2C)C(C)C)cc1 +476314,Cc1ccc(C(=O)NC(C(=O)Nc2cc(C)nn2C)C(C)C)cc1,363.15933,[M+Cl]-,20.0,val,Cc1ccc(C(=O)NC(C(=O)Nc2cc(C)nn2C)C(C)C)cc1 +476315,Cc1ccc(C(=O)NC(C(=O)Nc2cc(C)nn2C)C(C)C)cc1,363.15933,[M+Cl]-,20.0,val,Cc1ccc(C(=O)NC(C(=O)Nc2cc(C)nn2C)C(C)C)cc1 +476316,Cc1ccc(C(=O)NC(C(=O)Nc2cc(C)nn2C)C(C)C)cc1,363.15933,[M+Cl]-,60.0,val,Cc1ccc(C(=O)NC(C(=O)Nc2cc(C)nn2C)C(C)C)cc1 +476317,Cc1ccc(C(=O)NC(C(=O)Nc2cc(C)nn2C)C(C)C)cc1,363.15933,[M+Cl]-,15.0,val,Cc1ccc(C(=O)NC(C(=O)Nc2cc(C)nn2C)C(C)C)cc1 +476318,Cc1ccc(C(=O)NC(C(=O)Nc2cc(C)nn2C)C(C)C)cc1,363.15933,[M+Cl]-,20.0,val,Cc1ccc(C(=O)NC(C(=O)Nc2cc(C)nn2C)C(C)C)cc1 +476319,O=C(NCc1c2ccccn2nc1)NC1CCOC2(CCCC2)C1,373.18813,[M+FA]-,20.0,val,O=C(NCc1cnn2ccccc12)NC1CCOC2(CCCC2)C1 +476320,O=C(NCc1c2ccccn2nc1)NC1CCOC2(CCCC2)C1,373.18813,[M+FA]-,60.0,val,O=C(NCc1cnn2ccccc12)NC1CCOC2(CCCC2)C1 +476321,O=C(NCc1c2ccccn2nc1)NC1CCOC2(CCCC2)C1,373.18813,[M+FA]-,15.0,val,O=C(NCc1cnn2ccccc12)NC1CCOC2(CCCC2)C1 +476322,O=C(NCc1c2ccccn2nc1)NC1CCOC2(CCCC2)C1,373.18813,[M+FA]-,20.0,val,O=C(NCc1cnn2ccccc12)NC1CCOC2(CCCC2)C1 +476323,CCCNC(=O)C1CCCN(C(=O)Cc2cc3c(cc2)cn[nH]3)C1,327.18265,[M-H]-,20.0,val,CCCNC(=O)C1CCCN(C(=O)Cc2ccc3cn[nH]c3c2)C1 +476324,CCCNC(=O)C1CCCN(C(=O)Cc2cc3c(cc2)cn[nH]3)C1,327.18265,[M-H]-,20.0,val,CCCNC(=O)C1CCCN(C(=O)Cc2ccc3cn[nH]c3c2)C1 +476325,CCCNC(=O)C1CCCN(C(=O)Cc2cc3c(cc2)cn[nH]3)C1,327.18265,[M-H]-,60.0,val,CCCNC(=O)C1CCCN(C(=O)Cc2ccc3cn[nH]c3c2)C1 +476326,CCCNC(=O)C1CCCN(C(=O)Cc2cc3c(cc2)cn[nH]3)C1,327.18265,[M-H]-,20.0,val,CCCNC(=O)C1CCCN(C(=O)Cc2ccc3cn[nH]c3c2)C1 +476327,CCCNC(=O)C1CCCN(C(=O)Cc2cc3c(cc2)cn[nH]3)C1,327.18265,[M-H]-,45.0,val,CCCNC(=O)C1CCCN(C(=O)Cc2ccc3cn[nH]c3c2)C1 +476328,CCCNC(=O)C1CCCN(C(=O)Cc2cc3c(cc2)cn[nH]3)C1,327.18265,[M-H]-,60.0,val,CCCNC(=O)C1CCCN(C(=O)Cc2ccc3cn[nH]c3c2)C1 +476329,CCCNC(=O)C1CCCN(C(=O)Cc2cc3c(cc2)cn[nH]3)C1,327.18265,[M-H]-,20.0,val,CCCNC(=O)C1CCCN(C(=O)Cc2ccc3cn[nH]c3c2)C1 +476330,CCCNC(=O)C1CCCN(C(=O)Cc2cc3c(cc2)cn[nH]3)C1,327.18265,[M-H]-,45.0,val,CCCNC(=O)C1CCCN(C(=O)Cc2ccc3cn[nH]c3c2)C1 +476331,CCCNC(=O)C1CCCN(C(=O)Cc2cc3c(cc2)cn[nH]3)C1,373.18813,[M+FA]-,15.0,val,CCCNC(=O)C1CCCN(C(=O)Cc2ccc3cn[nH]c3c2)C1 +476332,COc1cc(N2CCN(C(=O)c3c(C(C)C)[nH]cc3)CC2)ncc1,329.1972,[M+H]+,20.0,val,COc1ccnc(N2CCN(C(=O)c3cc[nH]c3C(C)C)CC2)c1 +476333,COc1cc(N2CCN(C(=O)c3c(C(C)C)[nH]cc3)CC2)ncc1,329.1972,[M+H]+,20.0,val,COc1ccnc(N2CCN(C(=O)c3cc[nH]c3C(C)C)CC2)c1 +476334,COc1cc(N2CCN(C(=O)c3c(C(C)C)[nH]cc3)CC2)ncc1,329.1972,[M+H]+,60.0,val,COc1ccnc(N2CCN(C(=O)c3cc[nH]c3C(C)C)CC2)c1 +476335,COc1cc(N2CCN(C(=O)c3c(C(C)C)[nH]cc3)CC2)ncc1,329.1972,[M+H]+,30.0,val,COc1ccnc(N2CCN(C(=O)c3cc[nH]c3C(C)C)CC2)c1 +476336,COc1cc(N2CCN(C(=O)c3c(C(C)C)[nH]cc3)CC2)ncc1,329.1972,[M+H]+,20.0,val,COc1ccnc(N2CCN(C(=O)c3cc[nH]c3C(C)C)CC2)c1 +476337,COc1cc(N2CCN(C(=O)c3c(C(C)C)[nH]cc3)CC2)ncc1,329.1972,[M+H]+,60.0,val,COc1ccnc(N2CCN(C(=O)c3cc[nH]c3C(C)C)CC2)c1 +476338,COc1cc(N2CCN(C(=O)c3c(C(C)C)[nH]cc3)CC2)ncc1,329.1972,[M+H]+,30.0,val,COc1ccnc(N2CCN(C(=O)c3cc[nH]c3C(C)C)CC2)c1 +476339,COc1cc(N2CCN(C(=O)c3c(C(C)C)[nH]cc3)CC2)ncc1,329.1972,[M+H]+,20.0,val,COc1ccnc(N2CCN(C(=O)c3cc[nH]c3C(C)C)CC2)c1 +476340,O=C(NCc1c2ccccn2nc1)NC1CCOC2(CCCC2)C1,329.1972,[M+H]+,20.0,val,O=C(NCc1cnn2ccccc12)NC1CCOC2(CCCC2)C1 +476341,O=C(NCc1c2ccccn2nc1)NC1CCOC2(CCCC2)C1,329.1972,[M+H]+,20.0,val,O=C(NCc1cnn2ccccc12)NC1CCOC2(CCCC2)C1 +476342,O=C(NCc1c2ccccn2nc1)NC1CCOC2(CCCC2)C1,329.1972,[M+H]+,60.0,val,O=C(NCc1cnn2ccccc12)NC1CCOC2(CCCC2)C1 +476343,O=C(NCc1c2ccccn2nc1)NC1CCOC2(CCCC2)C1,329.1972,[M+H]+,15.0,val,O=C(NCc1cnn2ccccc12)NC1CCOC2(CCCC2)C1 +476344,O=C(NCc1c2ccccn2nc1)NC1CCOC2(CCCC2)C1,329.1972,[M+H]+,20.0,val,O=C(NCc1cnn2ccccc12)NC1CCOC2(CCCC2)C1 +476345,CC1CCN(c2nnc(-c3cc4c(cc3)OCCO4)n2C)CC1C,329.1972,[M+H]+,20.0,val,CC1CCN(c2nnc(-c3ccc4c(c3)OCCO4)n2C)CC1C +476346,CC1CCN(c2nnc(-c3cc4c(cc3)OCCO4)n2C)CC1C,329.1972,[M+H]+,20.0,val,CC1CCN(c2nnc(-c3ccc4c(c3)OCCO4)n2C)CC1C +476347,CC1CCN(c2nnc(-c3cc4c(cc3)OCCO4)n2C)CC1C,329.1972,[M+H]+,60.0,val,CC1CCN(c2nnc(-c3ccc4c(c3)OCCO4)n2C)CC1C +476348,CC1CCN(c2nnc(-c3cc4c(cc3)OCCO4)n2C)CC1C,329.1972,[M+H]+,20.0,val,CC1CCN(c2nnc(-c3ccc4c(c3)OCCO4)n2C)CC1C +476349,CC1CCN(c2nnc(-c3cc4c(cc3)OCCO4)n2C)CC1C,329.1972,[M+H]+,60.0,val,CC1CCN(c2nnc(-c3ccc4c(c3)OCCO4)n2C)CC1C +476350,Cc1ccc(C(=O)NC(C(=O)Nc2cc(C)nn2C)C(C)C)cc1,329.1972,[M+H]+,20.0,val,Cc1ccc(C(=O)NC(C(=O)Nc2cc(C)nn2C)C(C)C)cc1 +476351,Cc1ccc(C(=O)NC(C(=O)Nc2cc(C)nn2C)C(C)C)cc1,329.1972,[M+H]+,20.0,val,Cc1ccc(C(=O)NC(C(=O)Nc2cc(C)nn2C)C(C)C)cc1 +476352,Cc1ccc(C(=O)NC(C(=O)Nc2cc(C)nn2C)C(C)C)cc1,329.1972,[M+H]+,60.0,val,Cc1ccc(C(=O)NC(C(=O)Nc2cc(C)nn2C)C(C)C)cc1 +476353,Cc1ccc(C(=O)NC(C(=O)Nc2cc(C)nn2C)C(C)C)cc1,329.1972,[M+H]+,30.0,val,Cc1ccc(C(=O)NC(C(=O)Nc2cc(C)nn2C)C(C)C)cc1 +476354,Cc1ccc(C(=O)NC(C(=O)Nc2cc(C)nn2C)C(C)C)cc1,329.1972,[M+H]+,20.0,val,Cc1ccc(C(=O)NC(C(=O)Nc2cc(C)nn2C)C(C)C)cc1 +476355,Cc1ccc(C(=O)NC(C(=O)Nc2cc(C)nn2C)C(C)C)cc1,329.1972,[M+H]+,60.0,val,Cc1ccc(C(=O)NC(C(=O)Nc2cc(C)nn2C)C(C)C)cc1 +476356,Cc1ccc(C(=O)NC(C(=O)Nc2cc(C)nn2C)C(C)C)cc1,329.1972,[M+H]+,30.0,val,Cc1ccc(C(=O)NC(C(=O)Nc2cc(C)nn2C)C(C)C)cc1 +476357,Cc1ccc(C(=O)NC(C(=O)Nc2cc(C)nn2C)C(C)C)cc1,329.1972,[M+H]+,20.0,val,Cc1ccc(C(=O)NC(C(=O)Nc2cc(C)nn2C)C(C)C)cc1 +476358,O=C(NCc1c2ccccn2nc1)NC1CCOC2(CCCC2)C1,329.1972,[M+H]+,20.0,val,O=C(NCc1cnn2ccccc12)NC1CCOC2(CCCC2)C1 +476359,O=C(NCc1c2ccccn2nc1)NC1CCOC2(CCCC2)C1,329.1972,[M+H]+,20.0,val,O=C(NCc1cnn2ccccc12)NC1CCOC2(CCCC2)C1 +476360,O=C(NCc1c2ccccn2nc1)NC1CCOC2(CCCC2)C1,329.1972,[M+H]+,60.0,val,O=C(NCc1cnn2ccccc12)NC1CCOC2(CCCC2)C1 +476361,O=C(NCc1c2ccccn2nc1)NC1CCOC2(CCCC2)C1,329.1972,[M+H]+,15.0,val,O=C(NCc1cnn2ccccc12)NC1CCOC2(CCCC2)C1 +476362,O=C(NCc1c2ccccn2nc1)NC1CCOC2(CCCC2)C1,329.1972,[M+H]+,20.0,val,O=C(NCc1cnn2ccccc12)NC1CCOC2(CCCC2)C1 +476363,COc1cccc2c1CCC2(N)C(=O)NCc1nn(C(C)C)cc1,329.1972,[M+H]+,20.0,val,COc1cccc2c1CCC2(N)C(=O)NCc1ccn(C(C)C)n1 +476364,COc1cccc2c1CCC2(N)C(=O)NCc1nn(C(C)C)cc1,329.1972,[M+H]+,20.0,val,COc1cccc2c1CCC2(N)C(=O)NCc1ccn(C(C)C)n1 +476365,COc1cccc2c1CCC2(N)C(=O)NCc1nn(C(C)C)cc1,329.1972,[M+H]+,60.0,val,COc1cccc2c1CCC2(N)C(=O)NCc1ccn(C(C)C)n1 +476366,COc1cccc2c1CCC2(N)C(=O)NCc1nn(C(C)C)cc1,329.1972,[M+H]+,15.0,val,COc1cccc2c1CCC2(N)C(=O)NCc1ccn(C(C)C)n1 +476367,COc1cccc2c1CCC2(N)C(=O)NCc1nn(C(C)C)cc1,329.1972,[M+H]+,20.0,val,COc1cccc2c1CCC2(N)C(=O)NCc1ccn(C(C)C)n1 +476368,CCCOc1cc2c(cc1)CN(C(=O)Cc1cn(CC)nn1)CC2,329.1972,[M+H]+,20.0,val,CCCOc1ccc2c(c1)CCN(C(=O)Cc1cn(CC)nn1)C2 +476369,CCCOc1cc2c(cc1)CN(C(=O)Cc1cn(CC)nn1)CC2,329.1972,[M+H]+,20.0,val,CCCOc1ccc2c(c1)CCN(C(=O)Cc1cn(CC)nn1)C2 +476370,CCCOc1cc2c(cc1)CN(C(=O)Cc1cn(CC)nn1)CC2,329.1972,[M+H]+,60.0,val,CCCOc1ccc2c(c1)CCN(C(=O)Cc1cn(CC)nn1)C2 +476371,CCCOc1cc2c(cc1)CN(C(=O)Cc1cn(CC)nn1)CC2,329.1972,[M+H]+,30.0,val,CCCOc1ccc2c(c1)CCN(C(=O)Cc1cn(CC)nn1)C2 +476372,CCCOc1cc2c(cc1)CN(C(=O)Cc1cn(CC)nn1)CC2,329.1972,[M+H]+,20.0,val,CCCOc1ccc2c(c1)CCN(C(=O)Cc1cn(CC)nn1)C2 +476373,CCCOc1cc2c(cc1)CN(C(=O)Cc1cn(CC)nn1)CC2,329.1972,[M+H]+,60.0,val,CCCOc1ccc2c(c1)CCN(C(=O)Cc1cn(CC)nn1)C2 +476374,CCCOc1cc2c(cc1)CN(C(=O)Cc1cn(CC)nn1)CC2,329.1972,[M+H]+,30.0,val,CCCOc1ccc2c(c1)CCN(C(=O)Cc1cn(CC)nn1)C2 +476375,CCCOc1cc2c(cc1)CN(C(=O)Cc1cn(CC)nn1)CC2,329.1972,[M+H]+,20.0,val,CCCOc1ccc2c(c1)CCN(C(=O)Cc1cn(CC)nn1)C2 +476376,CC(C)COC1CCN(C(=O)c2ccccc2-n2ccnn2)CC1,329.1972,[M+H]+,20.0,val,CC(C)COC1CCN(C(=O)c2ccccc2-n2ccnn2)CC1 +476377,CC(C)COC1CCN(C(=O)c2ccccc2-n2ccnn2)CC1,329.1972,[M+H]+,20.0,val,CC(C)COC1CCN(C(=O)c2ccccc2-n2ccnn2)CC1 +476378,CC(C)COC1CCN(C(=O)c2ccccc2-n2ccnn2)CC1,329.1972,[M+H]+,60.0,val,CC(C)COC1CCN(C(=O)c2ccccc2-n2ccnn2)CC1 +476379,CC(C)COC1CCN(C(=O)c2ccccc2-n2ccnn2)CC1,329.1972,[M+H]+,15.0,val,CC(C)COC1CCN(C(=O)c2ccccc2-n2ccnn2)CC1 +476380,CC(C)COC1CCN(C(=O)c2ccccc2-n2ccnn2)CC1,329.1972,[M+H]+,20.0,val,CC(C)COC1CCN(C(=O)c2ccccc2-n2ccnn2)CC1 +476381,CC(C)COC1CCN(C(=O)c2ccccc2-n2ccnn2)CC1,329.1972,[M+H]+,60.0,val,CC(C)COC1CCN(C(=O)c2ccccc2-n2ccnn2)CC1 +476382,CC(C)COC1CCN(C(=O)c2ccccc2-n2ccnn2)CC1,329.1972,[M+H]+,15.0,val,CC(C)COC1CCN(C(=O)c2ccccc2-n2ccnn2)CC1 +476383,CC(C)COC1CCN(C(=O)c2ccccc2-n2ccnn2)CC1,329.1972,[M+H]+,20.0,val,CC(C)COC1CCN(C(=O)c2ccccc2-n2ccnn2)CC1 +476384,CCc1cc(C(=O)NC2CCN(c3nccn3C)CC2)c(O)cc1,329.1972,[M+H]+,20.0,val,CCc1ccc(O)c(C(=O)NC2CCN(c3nccn3C)CC2)c1 +476385,CCc1cc(C(=O)NC2CCN(c3nccn3C)CC2)c(O)cc1,329.1972,[M+H]+,20.0,val,CCc1ccc(O)c(C(=O)NC2CCN(c3nccn3C)CC2)c1 +476386,CCc1cc(C(=O)NC2CCN(c3nccn3C)CC2)c(O)cc1,329.1972,[M+H]+,30.0,val,CCc1ccc(O)c(C(=O)NC2CCN(c3nccn3C)CC2)c1 +476387,CCc1cc(C(=O)NC2CCN(c3nccn3C)CC2)c(O)cc1,329.1972,[M+H]+,60.0,val,CCc1ccc(O)c(C(=O)NC2CCN(c3nccn3C)CC2)c1 +476388,CCc1cc(C(=O)NC2CCN(c3nccn3C)CC2)c(O)cc1,329.1972,[M+H]+,15.0,val,CCc1ccc(O)c(C(=O)NC2CCN(c3nccn3C)CC2)c1 +476389,CCc1cc(C(=O)NC2CCN(c3nccn3C)CC2)c(O)cc1,329.1972,[M+H]+,20.0,val,CCc1ccc(O)c(C(=O)NC2CCN(c3nccn3C)CC2)c1 +476390,CCc1cc(C(=O)NC2CCN(c3nccn3C)CC2)c(O)cc1,329.1972,[M+H]+,60.0,val,CCc1ccc(O)c(C(=O)NC2CCN(c3nccn3C)CC2)c1 +476391,CCc1cc(C(=O)NC2CCN(c3nccn3C)CC2)c(O)cc1,329.1972,[M+H]+,20.0,val,CCc1ccc(O)c(C(=O)NC2CCN(c3nccn3C)CC2)c1 +476392,CCN1CC[C@H]2OCCN(C(=O)Cc3cc4c(cc3)cn[nH]4)[C@H]2C1,329.1972,[M+H]+,20.0,val,CCN1CC[C@H]2OCCN(C(=O)Cc3ccc4cn[nH]c4c3)[C@H]2C1 +476393,CCN1CC[C@H]2OCCN(C(=O)Cc3cc4c(cc3)cn[nH]4)[C@H]2C1,329.1972,[M+H]+,20.0,val,CCN1CC[C@H]2OCCN(C(=O)Cc3ccc4cn[nH]c4c3)[C@H]2C1 +476394,CCN1CC[C@H]2OCCN(C(=O)Cc3cc4c(cc3)cn[nH]4)[C@H]2C1,329.1972,[M+H]+,60.0,val,CCN1CC[C@H]2OCCN(C(=O)Cc3ccc4cn[nH]c4c3)[C@H]2C1 +476395,CCN1CC[C@H]2OCCN(C(=O)Cc3cc4c(cc3)cn[nH]4)[C@H]2C1,329.1972,[M+H]+,20.0,val,CCN1CC[C@H]2OCCN(C(=O)Cc3ccc4cn[nH]c4c3)[C@H]2C1 +476396,CCN1CC[C@H]2OCCN(C(=O)Cc3cc4c(cc3)cn[nH]4)[C@H]2C1,329.1972,[M+H]+,45.0,val,CCN1CC[C@H]2OCCN(C(=O)Cc3ccc4cn[nH]c4c3)[C@H]2C1 +476397,CCN1CC[C@H]2OCCN(C(=O)Cc3cc4c(cc3)cn[nH]4)[C@H]2C1,329.1972,[M+H]+,60.0,val,CCN1CC[C@H]2OCCN(C(=O)Cc3ccc4cn[nH]c4c3)[C@H]2C1 +476398,CCN1CC[C@H]2OCCN(C(=O)Cc3cc4c(cc3)cn[nH]4)[C@H]2C1,329.1972,[M+H]+,20.0,val,CCN1CC[C@H]2OCCN(C(=O)Cc3ccc4cn[nH]c4c3)[C@H]2C1 +476399,CCN1CC[C@H]2OCCN(C(=O)Cc3cc4c(cc3)cn[nH]4)[C@H]2C1,329.1972,[M+H]+,45.0,val,CCN1CC[C@H]2OCCN(C(=O)Cc3ccc4cn[nH]c4c3)[C@H]2C1 +476400,Cc1ccccc1Cc1noc(C2CCN(C(=O)N(C)C)CC2)n1,329.1972,[M+H]+,20.0,val,Cc1ccccc1Cc1noc(C2CCN(C(=O)N(C)C)CC2)n1 +476401,Cc1ccccc1Cc1noc(C2CCN(C(=O)N(C)C)CC2)n1,329.1972,[M+H]+,20.0,val,Cc1ccccc1Cc1noc(C2CCN(C(=O)N(C)C)CC2)n1 +476402,Cc1ccccc1Cc1noc(C2CCN(C(=O)N(C)C)CC2)n1,329.1972,[M+H]+,60.0,val,Cc1ccccc1Cc1noc(C2CCN(C(=O)N(C)C)CC2)n1 +476403,Cc1ccccc1Cc1noc(C2CCN(C(=O)N(C)C)CC2)n1,329.1972,[M+H]+,30.0,val,Cc1ccccc1Cc1noc(C2CCN(C(=O)N(C)C)CC2)n1 +476404,Cc1ccccc1Cc1noc(C2CCN(C(=O)N(C)C)CC2)n1,329.1972,[M+H]+,20.0,val,Cc1ccccc1Cc1noc(C2CCN(C(=O)N(C)C)CC2)n1 +476405,Cc1ccccc1Cc1noc(C2CCN(C(=O)N(C)C)CC2)n1,329.1972,[M+H]+,60.0,val,Cc1ccccc1Cc1noc(C2CCN(C(=O)N(C)C)CC2)n1 +476406,Cc1ccccc1Cc1noc(C2CCN(C(=O)N(C)C)CC2)n1,329.1972,[M+H]+,30.0,val,Cc1ccccc1Cc1noc(C2CCN(C(=O)N(C)C)CC2)n1 +476407,Cc1ccccc1Cc1noc(C2CCN(C(=O)N(C)C)CC2)n1,329.1972,[M+H]+,20.0,val,Cc1ccccc1Cc1noc(C2CCN(C(=O)N(C)C)CC2)n1 +476408,Cc1ccccc1Cc1noc(C2CCN(C(=O)N(C)C)CC2)n1,351.17914,[M+Na]+,15.0,val,Cc1ccccc1Cc1noc(C2CCN(C(=O)N(C)C)CC2)n1 +476409,O=C(N[C@@H]1CC(Cn2cccn2)C[C@H]1O)c1cn2CCCCc2c1,311.18664,[M+H-H2O]+,20.0,val,O=C(N[C@@H]1CC(Cn2cccn2)C[C@H]1O)c1cc2n(c1)CCCC2 +476410,O=C(N[C@@H]1CC(Cn2cccn2)C[C@H]1O)c1cn2CCCCc2c1,311.18664,[M+H-H2O]+,20.0,val,O=C(N[C@@H]1CC(Cn2cccn2)C[C@H]1O)c1cc2n(c1)CCCC2 +476411,O=C(N[C@@H]1CC(Cn2cccn2)C[C@H]1O)c1cn2CCCCc2c1,311.18664,[M+H-H2O]+,60.0,val,O=C(N[C@@H]1CC(Cn2cccn2)C[C@H]1O)c1cc2n(c1)CCCC2 +476412,O=C(N[C@@H]1CC(Cn2cccn2)C[C@H]1O)c1cn2CCCCc2c1,311.18664,[M+H-H2O]+,30.0,val,O=C(N[C@@H]1CC(Cn2cccn2)C[C@H]1O)c1cc2n(c1)CCCC2 +476413,O=C(N[C@@H]1CC(Cn2cccn2)C[C@H]1O)c1cn2CCCCc2c1,311.18664,[M+H-H2O]+,20.0,val,O=C(N[C@@H]1CC(Cn2cccn2)C[C@H]1O)c1cc2n(c1)CCCC2 +476414,O=C(N[C@@H]1CC(Cn2cccn2)C[C@H]1O)c1cn2CCCCc2c1,329.1972,[M+H]+,20.0,val,O=C(N[C@@H]1CC(Cn2cccn2)C[C@H]1O)c1cc2n(c1)CCCC2 +476415,O=C(N[C@@H]1CC(Cn2cccn2)C[C@H]1O)c1cn2CCCCc2c1,329.1972,[M+H]+,20.0,val,O=C(N[C@@H]1CC(Cn2cccn2)C[C@H]1O)c1cc2n(c1)CCCC2 +476416,O=C(N[C@@H]1CC(Cn2cccn2)C[C@H]1O)c1cn2CCCCc2c1,329.1972,[M+H]+,60.0,val,O=C(N[C@@H]1CC(Cn2cccn2)C[C@H]1O)c1cc2n(c1)CCCC2 +476417,O=C(N[C@@H]1CC(Cn2cccn2)C[C@H]1O)c1cn2CCCCc2c1,329.1972,[M+H]+,30.0,val,O=C(N[C@@H]1CC(Cn2cccn2)C[C@H]1O)c1cc2n(c1)CCCC2 +476418,O=C(N[C@@H]1CC(Cn2cccn2)C[C@H]1O)c1cn2CCCCc2c1,329.1972,[M+H]+,20.0,val,O=C(N[C@@H]1CC(Cn2cccn2)C[C@H]1O)c1cc2n(c1)CCCC2 +476419,CCCNC(=O)C1CCCN(C(=O)Cc2cc3c(cc2)cn[nH]3)C1,329.1972,[M+H]+,20.0,val,CCCNC(=O)C1CCCN(C(=O)Cc2ccc3cn[nH]c3c2)C1 +476420,CCCNC(=O)C1CCCN(C(=O)Cc2cc3c(cc2)cn[nH]3)C1,329.1972,[M+H]+,20.0,val,CCCNC(=O)C1CCCN(C(=O)Cc2ccc3cn[nH]c3c2)C1 +476421,CCCNC(=O)C1CCCN(C(=O)Cc2cc3c(cc2)cn[nH]3)C1,329.1972,[M+H]+,15.0,val,CCCNC(=O)C1CCCN(C(=O)Cc2ccc3cn[nH]c3c2)C1 +476422,CCCNC(=O)C1CCCN(C(=O)Cc2cc3c(cc2)cn[nH]3)C1,329.1972,[M+H]+,60.0,val,CCCNC(=O)C1CCCN(C(=O)Cc2ccc3cn[nH]c3c2)C1 +476423,CCCNC(=O)C1CCCN(C(=O)Cc2cc3c(cc2)cn[nH]3)C1,329.1972,[M+H]+,30.0,val,CCCNC(=O)C1CCCN(C(=O)Cc2ccc3cn[nH]c3c2)C1 +476424,CCCNC(=O)C1CCCN(C(=O)Cc2cc3c(cc2)cn[nH]3)C1,329.1972,[M+H]+,20.0,val,CCCNC(=O)C1CCCN(C(=O)Cc2ccc3cn[nH]c3c2)C1 +476425,CCCNC(=O)C1CCCN(C(=O)Cc2cc3c(cc2)cn[nH]3)C1,329.1972,[M+H]+,60.0,val,CCCNC(=O)C1CCCN(C(=O)Cc2ccc3cn[nH]c3c2)C1 +476426,CCCNC(=O)C1CCCN(C(=O)Cc2cc3c(cc2)cn[nH]3)C1,329.1972,[M+H]+,20.0,val,CCCNC(=O)C1CCCN(C(=O)Cc2ccc3cn[nH]c3c2)C1 +476427,COc1ccc(-c2noc(C(C)N3CCC4(CCNC4)C3)n2)cc1,329.1972,[M+H]+,20.0,val,COc1ccc(-c2noc(C(C)N3CCC4(CCNC4)C3)n2)cc1 +476428,COc1ccc(-c2noc(C(C)N3CCC4(CCNC4)C3)n2)cc1,329.1972,[M+H]+,20.0,val,COc1ccc(-c2noc(C(C)N3CCC4(CCNC4)C3)n2)cc1 +476429,COc1ccc(-c2noc(C(C)N3CCC4(CCNC4)C3)n2)cc1,329.1972,[M+H]+,60.0,val,COc1ccc(-c2noc(C(C)N3CCC4(CCNC4)C3)n2)cc1 +476430,COc1ccc(-c2noc(C(C)N3CCC4(CCNC4)C3)n2)cc1,329.1972,[M+H]+,15.0,val,COc1ccc(-c2noc(C(C)N3CCC4(CCNC4)C3)n2)cc1 +476431,COc1ccc(-c2noc(C(C)N3CCC4(CCNC4)C3)n2)cc1,329.1972,[M+H]+,20.0,val,COc1ccc(-c2noc(C(C)N3CCC4(CCNC4)C3)n2)cc1 +476432,COc1ccc(-c2noc(C(C)N3CCC4(CCNC4)C3)n2)cc1,329.1972,[M+H]+,60.0,val,COc1ccc(-c2noc(C(C)N3CCC4(CCNC4)C3)n2)cc1 +476433,COc1ccc(-c2noc(C(C)N3CCC4(CCNC4)C3)n2)cc1,329.1972,[M+H]+,15.0,val,COc1ccc(-c2noc(C(C)N3CCC4(CCNC4)C3)n2)cc1 +476434,COc1ccc(-c2noc(C(C)N3CCC4(CCNC4)C3)n2)cc1,329.1972,[M+H]+,20.0,val,COc1ccc(-c2noc(C(C)N3CCC4(CCNC4)C3)n2)cc1 +476435,CC(C)c1noc(CN2CCCNC(=O)C2Cc2ccccc2)n1,329.1972,[M+H]+,20.0,val,CC(C)c1noc(CN2CCCNC(=O)C2Cc2ccccc2)n1 +476436,CC(C)c1noc(CN2CCCNC(=O)C2Cc2ccccc2)n1,329.1972,[M+H]+,20.0,val,CC(C)c1noc(CN2CCCNC(=O)C2Cc2ccccc2)n1 +476437,CC(C)c1noc(CN2CCCNC(=O)C2Cc2ccccc2)n1,329.1972,[M+H]+,60.0,val,CC(C)c1noc(CN2CCCNC(=O)C2Cc2ccccc2)n1 +476438,CC(C)c1noc(CN2CCCNC(=O)C2Cc2ccccc2)n1,329.1972,[M+H]+,15.0,val,CC(C)c1noc(CN2CCCNC(=O)C2Cc2ccccc2)n1 +476439,CC(C)c1noc(CN2CCCNC(=O)C2Cc2ccccc2)n1,329.1972,[M+H]+,20.0,val,CC(C)c1noc(CN2CCCNC(=O)C2Cc2ccccc2)n1 +476440,CCC(C)C(=O)N1CCCC(C(=O)NCc2cc(C#N)ncc2)C1,329.1972,[M+H]+,20.0,val,CCC(C)C(=O)N1CCCC(C(=O)NCc2ccnc(C#N)c2)C1 +476441,CCC(C)C(=O)N1CCCC(C(=O)NCc2cc(C#N)ncc2)C1,329.1972,[M+H]+,20.0,val,CCC(C)C(=O)N1CCCC(C(=O)NCc2ccnc(C#N)c2)C1 +476442,CCC(C)C(=O)N1CCCC(C(=O)NCc2cc(C#N)ncc2)C1,329.1972,[M+H]+,60.0,val,CCC(C)C(=O)N1CCCC(C(=O)NCc2ccnc(C#N)c2)C1 +476443,CCC(C)C(=O)N1CCCC(C(=O)NCc2cc(C#N)ncc2)C1,329.1972,[M+H]+,15.0,val,CCC(C)C(=O)N1CCCC(C(=O)NCc2ccnc(C#N)c2)C1 +476444,CCC(C)C(=O)N1CCCC(C(=O)NCc2cc(C#N)ncc2)C1,329.1972,[M+H]+,20.0,val,CCC(C)C(=O)N1CCCC(C(=O)NCc2ccnc(C#N)c2)C1 +476445,CCOc1ccccc1CCNC(=O)C1CCc2nc(C)nn2C1,329.1972,[M+H]+,20.0,val,CCOc1ccccc1CCNC(=O)C1CCc2nc(C)nn2C1 +476446,CCOc1ccccc1CCNC(=O)C1CCc2nc(C)nn2C1,329.1972,[M+H]+,20.0,val,CCOc1ccccc1CCNC(=O)C1CCc2nc(C)nn2C1 +476447,CCOc1ccccc1CCNC(=O)C1CCc2nc(C)nn2C1,329.1972,[M+H]+,60.0,val,CCOc1ccccc1CCNC(=O)C1CCc2nc(C)nn2C1 +476448,CCOc1ccccc1CCNC(=O)C1CCc2nc(C)nn2C1,329.1972,[M+H]+,20.0,val,CCOc1ccccc1CCNC(=O)C1CCc2nc(C)nn2C1 +476449,CCOc1ccccc1CCNC(=O)C1CCc2nc(C)nn2C1,329.1972,[M+H]+,45.0,val,CCOc1ccccc1CCNC(=O)C1CCc2nc(C)nn2C1 +476450,CCOc1ccccc1CCNC(=O)C1CCc2nc(C)nn2C1,329.1972,[M+H]+,60.0,val,CCOc1ccccc1CCNC(=O)C1CCc2nc(C)nn2C1 +476451,CCOc1ccccc1CCNC(=O)C1CCc2nc(C)nn2C1,329.1972,[M+H]+,20.0,val,CCOc1ccccc1CCNC(=O)C1CCc2nc(C)nn2C1 +476452,CCOc1ccccc1CCNC(=O)C1CCc2nc(C)nn2C1,329.1972,[M+H]+,45.0,val,CCOc1ccccc1CCNC(=O)C1CCc2nc(C)nn2C1 +476453,COc1cccc2c1CCC2(N)C(=O)NCc1nn(C(C)C)cc1,329.1972,[M+H]+,20.0,val,COc1cccc2c1CCC2(N)C(=O)NCc1ccn(C(C)C)n1 +476454,COc1cccc2c1CCC2(N)C(=O)NCc1nn(C(C)C)cc1,329.1972,[M+H]+,20.0,val,COc1cccc2c1CCC2(N)C(=O)NCc1ccn(C(C)C)n1 +476455,COc1cccc2c1CCC2(N)C(=O)NCc1nn(C(C)C)cc1,329.1972,[M+H]+,60.0,val,COc1cccc2c1CCC2(N)C(=O)NCc1ccn(C(C)C)n1 +476456,COc1cccc2c1CCC2(N)C(=O)NCc1nn(C(C)C)cc1,329.1972,[M+H]+,15.0,val,COc1cccc2c1CCC2(N)C(=O)NCc1ccn(C(C)C)n1 +476457,COc1cccc2c1CCC2(N)C(=O)NCc1nn(C(C)C)cc1,329.1972,[M+H]+,20.0,val,COc1cccc2c1CCC2(N)C(=O)NCc1ccn(C(C)C)n1 +476458,COCCC(=O)N1CCCC(c2nncn2Cc2ccccc2)C1,329.1972,[M+H]+,20.0,val,COCCC(=O)N1CCCC(c2nncn2Cc2ccccc2)C1 +476459,COCCC(=O)N1CCCC(c2nncn2Cc2ccccc2)C1,329.1972,[M+H]+,20.0,val,COCCC(=O)N1CCCC(c2nncn2Cc2ccccc2)C1 +476460,COCCC(=O)N1CCCC(c2nncn2Cc2ccccc2)C1,329.1972,[M+H]+,60.0,val,COCCC(=O)N1CCCC(c2nncn2Cc2ccccc2)C1 +476461,COCCC(=O)N1CCCC(c2nncn2Cc2ccccc2)C1,329.1972,[M+H]+,30.0,val,COCCC(=O)N1CCCC(c2nncn2Cc2ccccc2)C1 +476462,COCCC(=O)N1CCCC(c2nncn2Cc2ccccc2)C1,329.1972,[M+H]+,20.0,val,COCCC(=O)N1CCCC(c2nncn2Cc2ccccc2)C1 +476463,COCCC(=O)N1CCCC(c2nncn2Cc2ccccc2)C1,329.1972,[M+H]+,60.0,val,COCCC(=O)N1CCCC(c2nncn2Cc2ccccc2)C1 +476464,COCCC(=O)N1CCCC(c2nncn2Cc2ccccc2)C1,329.1972,[M+H]+,30.0,val,COCCC(=O)N1CCCC(c2nncn2Cc2ccccc2)C1 +476465,COCCC(=O)N1CCCC(c2nncn2Cc2ccccc2)C1,329.1972,[M+H]+,20.0,val,COCCC(=O)N1CCCC(c2nncn2Cc2ccccc2)C1 +476466,CN(C)C(=O)N1CCC(CNC(=O)c2cc3ccccc3[nH]2)CC1,327.18265,[M-H]-,20.0,val,CN(C)C(=O)N1CCC(CNC(=O)c2cc3ccccc3[nH]2)CC1 +476467,CN(C)C(=O)N1CCC(CNC(=O)c2cc3ccccc3[nH]2)CC1,327.18265,[M-H]-,20.0,val,CN(C)C(=O)N1CCC(CNC(=O)c2cc3ccccc3[nH]2)CC1 +476468,CN(C)C(=O)N1CCC(CNC(=O)c2cc3ccccc3[nH]2)CC1,327.18265,[M-H]-,45.0,val,CN(C)C(=O)N1CCC(CNC(=O)c2cc3ccccc3[nH]2)CC1 +476469,CN(C)C(=O)N1CCC(CNC(=O)c2cc3ccccc3[nH]2)CC1,327.18265,[M-H]-,60.0,val,CN(C)C(=O)N1CCC(CNC(=O)c2cc3ccccc3[nH]2)CC1 +476470,CN(C)C(=O)N1CCC(CNC(=O)c2cc3ccccc3[nH]2)CC1,327.18265,[M-H]-,20.0,val,CN(C)C(=O)N1CCC(CNC(=O)c2cc3ccccc3[nH]2)CC1 +476471,CN(C)C(=O)N1CCC(CNC(=O)c2cc3ccccc3[nH]2)CC1,327.18265,[M-H]-,45.0,val,CN(C)C(=O)N1CCC(CNC(=O)c2cc3ccccc3[nH]2)CC1 +476472,CN(C)C(=O)N1CCC(CNC(=O)c2cc3ccccc3[nH]2)CC1,327.18265,[M-H]-,60.0,val,CN(C)C(=O)N1CCC(CNC(=O)c2cc3ccccc3[nH]2)CC1 +476473,CN(C)C(=O)N1CCC(CNC(=O)c2cc3ccccc3[nH]2)CC1,327.18265,[M-H]-,20.0,val,CN(C)C(=O)N1CCC(CNC(=O)c2cc3ccccc3[nH]2)CC1 +476474,CN(C)C(=O)N1CCC(CNC(=O)c2cc3ccccc3[nH]2)CC1,363.15933,[M+Cl]-,20.0,val,CN(C)C(=O)N1CCC(CNC(=O)c2cc3ccccc3[nH]2)CC1 +476475,CN(C)C(=O)N1CCC(CNC(=O)c2cc3ccccc3[nH]2)CC1,363.15933,[M+Cl]-,20.0,val,CN(C)C(=O)N1CCC(CNC(=O)c2cc3ccccc3[nH]2)CC1 +476476,CN(C)C(=O)N1CCC(CNC(=O)c2cc3ccccc3[nH]2)CC1,363.15933,[M+Cl]-,60.0,val,CN(C)C(=O)N1CCC(CNC(=O)c2cc3ccccc3[nH]2)CC1 +476477,CN(C)C(=O)N1CCC(CNC(=O)c2cc3ccccc3[nH]2)CC1,363.15933,[M+Cl]-,15.0,val,CN(C)C(=O)N1CCC(CNC(=O)c2cc3ccccc3[nH]2)CC1 +476478,CN(C)C(=O)N1CCC(CNC(=O)c2cc3ccccc3[nH]2)CC1,363.15933,[M+Cl]-,20.0,val,CN(C)C(=O)N1CCC(CNC(=O)c2cc3ccccc3[nH]2)CC1 +476479,CN(C)C(=O)N1CCC(CNC(=O)c2cc3ccccc3[nH]2)CC1,363.15933,[M+Cl]-,15.0,val,CN(C)C(=O)N1CCC(CNC(=O)c2cc3ccccc3[nH]2)CC1 +476480,CN(C)C(=O)N1CCC(CNC(=O)c2cc3ccccc3[nH]2)CC1,363.15933,[M+Cl]-,20.0,val,CN(C)C(=O)N1CCC(CNC(=O)c2cc3ccccc3[nH]2)CC1 +476481,CN(C)C(=O)N1CCC(CNC(=O)c2cc3ccccc3[nH]2)CC1,363.15933,[M+Cl]-,60.0,val,CN(C)C(=O)N1CCC(CNC(=O)c2cc3ccccc3[nH]2)CC1 +476482,CN(C)C(=O)N1CCC(CNC(=O)c2cc3ccccc3[nH]2)CC1,373.18813,[M+FA]-,20.0,val,CN(C)C(=O)N1CCC(CNC(=O)c2cc3ccccc3[nH]2)CC1 +476483,CN(C)C(=O)N1CCC(CNC(=O)c2cc3ccccc3[nH]2)CC1,373.18813,[M+FA]-,20.0,val,CN(C)C(=O)N1CCC(CNC(=O)c2cc3ccccc3[nH]2)CC1 +476484,CN(C)C(=O)N1CCC(CNC(=O)c2cc3ccccc3[nH]2)CC1,373.18813,[M+FA]-,60.0,val,CN(C)C(=O)N1CCC(CNC(=O)c2cc3ccccc3[nH]2)CC1 +476485,CN(C)C(=O)N1CCC(CNC(=O)c2cc3ccccc3[nH]2)CC1,373.18813,[M+FA]-,15.0,val,CN(C)C(=O)N1CCC(CNC(=O)c2cc3ccccc3[nH]2)CC1 +476486,CN(C)C(=O)N1CCC(CNC(=O)c2cc3ccccc3[nH]2)CC1,373.18813,[M+FA]-,20.0,val,CN(C)C(=O)N1CCC(CNC(=O)c2cc3ccccc3[nH]2)CC1 +476487,CN(C)C(=O)N1CCC(CNC(=O)c2cc3ccccc3[nH]2)CC1,373.18813,[M+FA]-,60.0,val,CN(C)C(=O)N1CCC(CNC(=O)c2cc3ccccc3[nH]2)CC1 +476488,CN(C)C(=O)N1CCC(CNC(=O)c2cc3ccccc3[nH]2)CC1,373.18813,[M+FA]-,20.0,val,CN(C)C(=O)N1CCC(CNC(=O)c2cc3ccccc3[nH]2)CC1 +476489,CN(C)C(=O)N1CCC(CNC(=O)c2cc3ccccc3[nH]2)CC1,373.18813,[M+FA]-,15.0,val,CN(C)C(=O)N1CCC(CNC(=O)c2cc3ccccc3[nH]2)CC1 +476490,COc1cccc(CCC(=O)N2CCC(c3n[nH]c(C)n3)CC2)c1,327.18265,[M-H]-,20.0,val,COc1cccc(CCC(=O)N2CCC(c3n[nH]c(C)n3)CC2)c1 +476491,COc1cccc(CCC(=O)N2CCC(c3n[nH]c(C)n3)CC2)c1,327.18265,[M-H]-,20.0,val,COc1cccc(CCC(=O)N2CCC(c3n[nH]c(C)n3)CC2)c1 +476492,COc1cccc(CCC(=O)N2CCC(c3n[nH]c(C)n3)CC2)c1,327.18265,[M-H]-,45.0,val,COc1cccc(CCC(=O)N2CCC(c3n[nH]c(C)n3)CC2)c1 +476493,COc1cccc(CCC(=O)N2CCC(c3n[nH]c(C)n3)CC2)c1,327.18265,[M-H]-,60.0,val,COc1cccc(CCC(=O)N2CCC(c3n[nH]c(C)n3)CC2)c1 +476494,COc1cccc(CCC(=O)N2CCC(c3n[nH]c(C)n3)CC2)c1,327.18265,[M-H]-,20.0,val,COc1cccc(CCC(=O)N2CCC(c3n[nH]c(C)n3)CC2)c1 +476495,COc1cccc(CCC(=O)N2CCC(c3n[nH]c(C)n3)CC2)c1,363.15933,[M+Cl]-,20.0,val,COc1cccc(CCC(=O)N2CCC(c3n[nH]c(C)n3)CC2)c1 +476496,COc1cccc(CCC(=O)N2CCC(c3n[nH]c(C)n3)CC2)c1,363.15933,[M+Cl]-,20.0,val,COc1cccc(CCC(=O)N2CCC(c3n[nH]c(C)n3)CC2)c1 +476497,COc1cccc(CCC(=O)N2CCC(c3n[nH]c(C)n3)CC2)c1,373.18813,[M+FA]-,20.0,val,COc1cccc(CCC(=O)N2CCC(c3n[nH]c(C)n3)CC2)c1 +476498,COc1cccc(CCC(=O)N2CCC(c3n[nH]c(C)n3)CC2)c1,373.18813,[M+FA]-,20.0,val,COc1cccc(CCC(=O)N2CCC(c3n[nH]c(C)n3)CC2)c1 +476499,COc1cccc(CCC(=O)N2CCC(c3n[nH]c(C)n3)CC2)c1,373.18813,[M+FA]-,15.0,val,COc1cccc(CCC(=O)N2CCC(c3n[nH]c(C)n3)CC2)c1 +476500,COc1cccc(CCC(=O)N2CCC(c3n[nH]c(C)n3)CC2)c1,373.18813,[M+FA]-,20.0,val,COc1cccc(CCC(=O)N2CCC(c3n[nH]c(C)n3)CC2)c1 +476501,COc1cccc(CCC(=O)N2CCC(c3n[nH]c(C)n3)CC2)c1,373.18813,[M+FA]-,20.0,val,COc1cccc(CCC(=O)N2CCC(c3n[nH]c(C)n3)CC2)c1 +476502,CCn1cc(NC(=O)NCCCN2CCCC2=O)c2ccccc21,373.18813,[M+FA]-,20.0,val,CCn1cc(NC(=O)NCCCN2CCCC2=O)c2ccccc21 +476503,CCn1cc(NC(=O)NCCCN2CCCC2=O)c2ccccc21,373.18813,[M+FA]-,20.0,val,CCn1cc(NC(=O)NCCCN2CCCC2=O)c2ccccc21 +476504,CCn1cc(NC(=O)NCCCN2CCCC2=O)c2ccccc21,373.18813,[M+FA]-,60.0,val,CCn1cc(NC(=O)NCCCN2CCCC2=O)c2ccccc21 +476505,CCn1cc(NC(=O)NCCCN2CCCC2=O)c2ccccc21,373.18813,[M+FA]-,15.0,val,CCn1cc(NC(=O)NCCCN2CCCC2=O)c2ccccc21 +476506,CCn1cc(NC(=O)NCCCN2CCCC2=O)c2ccccc21,373.18813,[M+FA]-,20.0,val,CCn1cc(NC(=O)NCCCN2CCCC2=O)c2ccccc21 +476507,COc1ccc(CCC(=O)N2CCCC(c3n[nH]c(C)n3)C2)cc1,327.18265,[M-H]-,20.0,val,COc1ccc(CCC(=O)N2CCCC(c3n[nH]c(C)n3)C2)cc1 +476508,COc1ccc(CCC(=O)N2CCCC(c3n[nH]c(C)n3)C2)cc1,327.18265,[M-H]-,20.0,val,COc1ccc(CCC(=O)N2CCCC(c3n[nH]c(C)n3)C2)cc1 +476509,COc1ccc(CCC(=O)N2CCCC(c3n[nH]c(C)n3)C2)cc1,327.18265,[M-H]-,60.0,val,COc1ccc(CCC(=O)N2CCCC(c3n[nH]c(C)n3)C2)cc1 +476510,COc1ccc(CCC(=O)N2CCCC(c3n[nH]c(C)n3)C2)cc1,327.18265,[M-H]-,30.0,val,COc1ccc(CCC(=O)N2CCCC(c3n[nH]c(C)n3)C2)cc1 +476511,COc1ccc(CCC(=O)N2CCCC(c3n[nH]c(C)n3)C2)cc1,327.18265,[M-H]-,20.0,val,COc1ccc(CCC(=O)N2CCCC(c3n[nH]c(C)n3)C2)cc1 +476512,COc1ccc(CCC(=O)N2CCCC(c3n[nH]c(C)n3)C2)cc1,363.15933,[M+Cl]-,20.0,val,COc1ccc(CCC(=O)N2CCCC(c3n[nH]c(C)n3)C2)cc1 +476513,COc1ccc(CCC(=O)N2CCCC(c3n[nH]c(C)n3)C2)cc1,363.15933,[M+Cl]-,20.0,val,COc1ccc(CCC(=O)N2CCCC(c3n[nH]c(C)n3)C2)cc1 +476514,COc1ccc(CCC(=O)N2CCCC(c3n[nH]c(C)n3)C2)cc1,363.15933,[M+Cl]-,60.0,val,COc1ccc(CCC(=O)N2CCCC(c3n[nH]c(C)n3)C2)cc1 +476515,COc1ccc(CCC(=O)N2CCCC(c3n[nH]c(C)n3)C2)cc1,363.15933,[M+Cl]-,15.0,val,COc1ccc(CCC(=O)N2CCCC(c3n[nH]c(C)n3)C2)cc1 +476516,COc1ccc(CCC(=O)N2CCCC(c3n[nH]c(C)n3)C2)cc1,363.15933,[M+Cl]-,20.0,val,COc1ccc(CCC(=O)N2CCCC(c3n[nH]c(C)n3)C2)cc1 +476517,O=C(NCCCc1ccccc1)Nc1cnn(C2CCOCC2)c1,363.15933,[M+Cl]-,20.0,val,O=C(NCCCc1ccccc1)Nc1cnn(C2CCOCC2)c1 +476518,O=C(NCCCc1ccccc1)Nc1cnn(C2CCOCC2)c1,363.15933,[M+Cl]-,20.0,val,O=C(NCCCc1ccccc1)Nc1cnn(C2CCOCC2)c1 +476519,O=C(NCCCc1ccccc1)Nc1cnn(C2CCOCC2)c1,363.15933,[M+Cl]-,60.0,val,O=C(NCCCc1ccccc1)Nc1cnn(C2CCOCC2)c1 +476520,O=C(NCCCc1ccccc1)Nc1cnn(C2CCOCC2)c1,363.15933,[M+Cl]-,15.0,val,O=C(NCCCc1ccccc1)Nc1cnn(C2CCOCC2)c1 +476521,O=C(NCCCc1ccccc1)Nc1cnn(C2CCOCC2)c1,363.15933,[M+Cl]-,20.0,val,O=C(NCCCc1ccccc1)Nc1cnn(C2CCOCC2)c1 +476522,O=C(NCCCc1ccccc1)Nc1cnn(C2CCOCC2)c1,363.15933,[M+Cl]-,15.0,val,O=C(NCCCc1ccccc1)Nc1cnn(C2CCOCC2)c1 +476523,O=C(NCCCc1ccccc1)Nc1cnn(C2CCOCC2)c1,363.15933,[M+Cl]-,20.0,val,O=C(NCCCc1ccccc1)Nc1cnn(C2CCOCC2)c1 +476524,O=C(NCCCc1ccccc1)Nc1cnn(C2CCOCC2)c1,363.15933,[M+Cl]-,60.0,val,O=C(NCCCc1ccccc1)Nc1cnn(C2CCOCC2)c1 +476525,O=C(NCCCc1ccccc1)Nc1cnn(C2CCOCC2)c1,373.18813,[M+FA]-,20.0,val,O=C(NCCCc1ccccc1)Nc1cnn(C2CCOCC2)c1 +476526,O=C(NCCCc1ccccc1)Nc1cnn(C2CCOCC2)c1,373.18813,[M+FA]-,20.0,val,O=C(NCCCc1ccccc1)Nc1cnn(C2CCOCC2)c1 +476527,O=C(NCCCc1ccccc1)Nc1cnn(C2CCOCC2)c1,373.18813,[M+FA]-,60.0,val,O=C(NCCCc1ccccc1)Nc1cnn(C2CCOCC2)c1 +476528,O=C(NCCCc1ccccc1)Nc1cnn(C2CCOCC2)c1,373.18813,[M+FA]-,15.0,val,O=C(NCCCc1ccccc1)Nc1cnn(C2CCOCC2)c1 +476529,O=C(NCCCc1ccccc1)Nc1cnn(C2CCOCC2)c1,373.18813,[M+FA]-,20.0,val,O=C(NCCCc1ccccc1)Nc1cnn(C2CCOCC2)c1 +476530,O=C(NCCCc1ccccc1)Nc1cnn(C2CCOCC2)c1,373.18813,[M+FA]-,15.0,val,O=C(NCCCc1ccccc1)Nc1cnn(C2CCOCC2)c1 +476531,O=C(NCCCc1ccccc1)Nc1cnn(C2CCOCC2)c1,373.18813,[M+FA]-,20.0,val,O=C(NCCCc1ccccc1)Nc1cnn(C2CCOCC2)c1 +476532,O=C(NCCCc1ccccc1)Nc1cnn(C2CCOCC2)c1,373.18813,[M+FA]-,60.0,val,O=C(NCCCc1ccccc1)Nc1cnn(C2CCOCC2)c1 +476533,O=C(Cn1c(CN2CCOCC2)nc2ccccc21)N1CCCC1,329.1972,[M+H]+,20.0,val,O=C(Cn1c(CN2CCOCC2)nc2ccccc21)N1CCCC1 +476534,O=C(Cn1c(CN2CCOCC2)nc2ccccc21)N1CCCC1,329.1972,[M+H]+,20.0,val,O=C(Cn1c(CN2CCOCC2)nc2ccccc21)N1CCCC1 +476535,O=C(Cn1c(CN2CCOCC2)nc2ccccc21)N1CCCC1,329.1972,[M+H]+,45.0,val,O=C(Cn1c(CN2CCOCC2)nc2ccccc21)N1CCCC1 +476536,O=C(Cn1c(CN2CCOCC2)nc2ccccc21)N1CCCC1,329.1972,[M+H]+,60.0,val,O=C(Cn1c(CN2CCOCC2)nc2ccccc21)N1CCCC1 +476537,O=C(Cn1c(CN2CCOCC2)nc2ccccc21)N1CCCC1,329.1972,[M+H]+,20.0,val,O=C(Cn1c(CN2CCOCC2)nc2ccccc21)N1CCCC1 +476538,O=C(Cn1c(CN2CCOCC2)nc2ccccc21)N1CCCC1,329.1972,[M+H]+,60.0,val,O=C(Cn1c(CN2CCOCC2)nc2ccccc21)N1CCCC1 +476539,O=C(Cn1c(CN2CCOCC2)nc2ccccc21)N1CCCC1,329.1972,[M+H]+,45.0,val,O=C(Cn1c(CN2CCOCC2)nc2ccccc21)N1CCCC1 +476540,O=C(Cn1c(CN2CCOCC2)nc2ccccc21)N1CCCC1,329.1972,[M+H]+,20.0,val,O=C(Cn1c(CN2CCOCC2)nc2ccccc21)N1CCCC1 +476541,Cc1c(NC(=O)N2CCC(C)CC2)c(=O)n(-c2ccccc2)n1C,329.1972,[M+H]+,20.0,val,Cc1c(NC(=O)N2CCC(C)CC2)c(=O)n(-c2ccccc2)n1C +476542,Cc1c(NC(=O)N2CCC(C)CC2)c(=O)n(-c2ccccc2)n1C,329.1972,[M+H]+,20.0,val,Cc1c(NC(=O)N2CCC(C)CC2)c(=O)n(-c2ccccc2)n1C +476543,Cc1c(NC(=O)N2CCC(C)CC2)c(=O)n(-c2ccccc2)n1C,329.1972,[M+H]+,60.0,val,Cc1c(NC(=O)N2CCC(C)CC2)c(=O)n(-c2ccccc2)n1C +476544,Cc1c(NC(=O)N2CCC(C)CC2)c(=O)n(-c2ccccc2)n1C,329.1972,[M+H]+,30.0,val,Cc1c(NC(=O)N2CCC(C)CC2)c(=O)n(-c2ccccc2)n1C +476545,Cc1c(NC(=O)N2CCC(C)CC2)c(=O)n(-c2ccccc2)n1C,329.1972,[M+H]+,20.0,val,Cc1c(NC(=O)N2CCC(C)CC2)c(=O)n(-c2ccccc2)n1C +476546,Cc1c(NC(=O)N2CCC(C)CC2)c(=O)n(-c2ccccc2)n1C,329.1972,[M+H]+,30.0,val,Cc1c(NC(=O)N2CCC(C)CC2)c(=O)n(-c2ccccc2)n1C +476547,Cc1c(NC(=O)N2CCC(C)CC2)c(=O)n(-c2ccccc2)n1C,329.1972,[M+H]+,20.0,val,Cc1c(NC(=O)N2CCC(C)CC2)c(=O)n(-c2ccccc2)n1C +476548,Cc1c(NC(=O)N2CCC(C)CC2)c(=O)n(-c2ccccc2)n1C,329.1972,[M+H]+,60.0,val,Cc1c(NC(=O)N2CCC(C)CC2)c(=O)n(-c2ccccc2)n1C +476549,Cc1c(NC(=O)N2CCC(C)CC2)c(=O)n(-c2ccccc2)n1C,351.17914,[M+Na]+,20.0,val,Cc1c(NC(=O)N2CCC(C)CC2)c(=O)n(-c2ccccc2)n1C +476550,Cc1c(NC(=O)N2CCC(C)CC2)c(=O)n(-c2ccccc2)n1C,351.17914,[M+Na]+,20.0,val,Cc1c(NC(=O)N2CCC(C)CC2)c(=O)n(-c2ccccc2)n1C +476551,Cc1c(NC(=O)N2CCC(C)CC2)c(=O)n(-c2ccccc2)n1C,351.17914,[M+Na]+,60.0,val,Cc1c(NC(=O)N2CCC(C)CC2)c(=O)n(-c2ccccc2)n1C +476552,Cc1c(NC(=O)N2CCC(C)CC2)c(=O)n(-c2ccccc2)n1C,351.17914,[M+Na]+,30.0,val,Cc1c(NC(=O)N2CCC(C)CC2)c(=O)n(-c2ccccc2)n1C +476553,Cc1c(NC(=O)N2CCC(C)CC2)c(=O)n(-c2ccccc2)n1C,351.17914,[M+Na]+,20.0,val,Cc1c(NC(=O)N2CCC(C)CC2)c(=O)n(-c2ccccc2)n1C +476554,CN(C)C(=O)N1CCC(CNC(=O)c2cc3ccccc3[nH]2)CC1,329.1972,[M+H]+,20.0,val,CN(C)C(=O)N1CCC(CNC(=O)c2cc3ccccc3[nH]2)CC1 +476555,CN(C)C(=O)N1CCC(CNC(=O)c2cc3ccccc3[nH]2)CC1,329.1972,[M+H]+,20.0,val,CN(C)C(=O)N1CCC(CNC(=O)c2cc3ccccc3[nH]2)CC1 +476556,CN(C)C(=O)N1CCC(CNC(=O)c2cc3ccccc3[nH]2)CC1,329.1972,[M+H]+,60.0,val,CN(C)C(=O)N1CCC(CNC(=O)c2cc3ccccc3[nH]2)CC1 +476557,CN(C)C(=O)N1CCC(CNC(=O)c2cc3ccccc3[nH]2)CC1,329.1972,[M+H]+,30.0,val,CN(C)C(=O)N1CCC(CNC(=O)c2cc3ccccc3[nH]2)CC1 +476558,CN(C)C(=O)N1CCC(CNC(=O)c2cc3ccccc3[nH]2)CC1,329.1972,[M+H]+,20.0,val,CN(C)C(=O)N1CCC(CNC(=O)c2cc3ccccc3[nH]2)CC1 +476559,COCCC(=O)N1CCCC(c2nncn2Cc2ccccc2)C1,329.1972,[M+H]+,20.0,val,COCCC(=O)N1CCCC(c2nncn2Cc2ccccc2)C1 +476560,COCCC(=O)N1CCCC(c2nncn2Cc2ccccc2)C1,329.1972,[M+H]+,20.0,val,COCCC(=O)N1CCCC(c2nncn2Cc2ccccc2)C1 +476561,COCCC(=O)N1CCCC(c2nncn2Cc2ccccc2)C1,329.1972,[M+H]+,60.0,val,COCCC(=O)N1CCCC(c2nncn2Cc2ccccc2)C1 +476562,COCCC(=O)N1CCCC(c2nncn2Cc2ccccc2)C1,329.1972,[M+H]+,30.0,val,COCCC(=O)N1CCCC(c2nncn2Cc2ccccc2)C1 +476563,COCCC(=O)N1CCCC(c2nncn2Cc2ccccc2)C1,329.1972,[M+H]+,20.0,val,COCCC(=O)N1CCCC(c2nncn2Cc2ccccc2)C1 +476564,COCCC(=O)N1CCCC(c2nncn2Cc2ccccc2)C1,329.1972,[M+H]+,60.0,val,COCCC(=O)N1CCCC(c2nncn2Cc2ccccc2)C1 +476565,COCCC(=O)N1CCCC(c2nncn2Cc2ccccc2)C1,329.1972,[M+H]+,20.0,val,COCCC(=O)N1CCCC(c2nncn2Cc2ccccc2)C1 +476566,COCCC(=O)N1CCCC(c2nncn2Cc2ccccc2)C1,329.1972,[M+H]+,30.0,val,COCCC(=O)N1CCCC(c2nncn2Cc2ccccc2)C1 +476567,CN1CC2(CC3CCC(C2)N3c2ccnc(C3CC3)n2)OCC1=O,329.1972,[M+H]+,20.0,val,CN1CC2(CC3CCC(C2)N3c2ccnc(C3CC3)n2)OCC1=O +476568,CN1CC2(CC3CCC(C2)N3c2ccnc(C3CC3)n2)OCC1=O,329.1972,[M+H]+,20.0,val,CN1CC2(CC3CCC(C2)N3c2ccnc(C3CC3)n2)OCC1=O +476569,CN1CC2(CC3CCC(C2)N3c2ccnc(C3CC3)n2)OCC1=O,329.1972,[M+H]+,75.0,val,CN1CC2(CC3CCC(C2)N3c2ccnc(C3CC3)n2)OCC1=O +476570,CN1CC2(CC3CCC(C2)N3c2ccnc(C3CC3)n2)OCC1=O,329.1972,[M+H]+,60.0,val,CN1CC2(CC3CCC(C2)N3c2ccnc(C3CC3)n2)OCC1=O +476571,CN1CC2(CC3CCC(C2)N3c2ccnc(C3CC3)n2)OCC1=O,329.1972,[M+H]+,20.0,val,CN1CC2(CC3CCC(C2)N3c2ccnc(C3CC3)n2)OCC1=O +476572,CN1CC2(CC3CCC(C2)N3c2ccnc(C3CC3)n2)OCC1=O,329.1972,[M+H]+,60.0,val,CN1CC2(CC3CCC(C2)N3c2ccnc(C3CC3)n2)OCC1=O +476573,CN1CC2(CC3CCC(C2)N3c2ccnc(C3CC3)n2)OCC1=O,329.1972,[M+H]+,75.0,val,CN1CC2(CC3CCC(C2)N3c2ccnc(C3CC3)n2)OCC1=O +476574,CCCOc1ccc(CCC(=O)N2CCC(n3ccnn3)C2)cc1,329.1972,[M+H]+,20.0,val,CCCOc1ccc(CCC(=O)N2CCC(n3ccnn3)C2)cc1 +476575,CCCOc1ccc(CCC(=O)N2CCC(n3ccnn3)C2)cc1,329.1972,[M+H]+,20.0,val,CCCOc1ccc(CCC(=O)N2CCC(n3ccnn3)C2)cc1 +476576,CCCOc1ccc(CCC(=O)N2CCC(n3ccnn3)C2)cc1,329.1972,[M+H]+,30.0,val,CCCOc1ccc(CCC(=O)N2CCC(n3ccnn3)C2)cc1 +476577,CCCOc1ccc(CCC(=O)N2CCC(n3ccnn3)C2)cc1,329.1972,[M+H]+,60.0,val,CCCOc1ccc(CCC(=O)N2CCC(n3ccnn3)C2)cc1 +476578,CCCOc1ccc(CCC(=O)N2CCC(n3ccnn3)C2)cc1,329.1972,[M+H]+,15.0,val,CCCOc1ccc(CCC(=O)N2CCC(n3ccnn3)C2)cc1 +476579,CCCOc1ccc(CCC(=O)N2CCC(n3ccnn3)C2)cc1,329.1972,[M+H]+,20.0,val,CCCOc1ccc(CCC(=O)N2CCC(n3ccnn3)C2)cc1 +476580,CCCOc1ccc(CCC(=O)N2CCC(n3ccnn3)C2)cc1,329.1972,[M+H]+,60.0,val,CCCOc1ccc(CCC(=O)N2CCC(n3ccnn3)C2)cc1 +476581,CCCOc1ccc(CCC(=O)N2CCC(n3ccnn3)C2)cc1,329.1972,[M+H]+,20.0,val,CCCOc1ccc(CCC(=O)N2CCC(n3ccnn3)C2)cc1 +476582,Cc1cc(N2CCC(NC(=O)C(C)Oc3ccccc3)CC2)n[nH]1,329.1972,[M+H]+,20.0,val,Cc1cc(N2CCC(NC(=O)C(C)Oc3ccccc3)CC2)n[nH]1 +476583,Cc1cc(N2CCC(NC(=O)C(C)Oc3ccccc3)CC2)n[nH]1,329.1972,[M+H]+,20.0,val,Cc1cc(N2CCC(NC(=O)C(C)Oc3ccccc3)CC2)n[nH]1 +476584,Cc1cc(N2CCC(NC(=O)C(C)Oc3ccccc3)CC2)n[nH]1,329.1972,[M+H]+,30.0,val,Cc1cc(N2CCC(NC(=O)C(C)Oc3ccccc3)CC2)n[nH]1 +476585,Cc1cc(N2CCC(NC(=O)C(C)Oc3ccccc3)CC2)n[nH]1,329.1972,[M+H]+,60.0,val,Cc1cc(N2CCC(NC(=O)C(C)Oc3ccccc3)CC2)n[nH]1 +476586,Cc1cc(N2CCC(NC(=O)C(C)Oc3ccccc3)CC2)n[nH]1,329.1972,[M+H]+,20.0,val,Cc1cc(N2CCC(NC(=O)C(C)Oc3ccccc3)CC2)n[nH]1 +476587,Cc1cc(N2CCC(NC(=O)C(C)Oc3ccccc3)CC2)n[nH]1,329.1972,[M+H]+,45.0,val,Cc1cc(N2CCC(NC(=O)C(C)Oc3ccccc3)CC2)n[nH]1 +476588,Cc1cc(N2CCC(NC(=O)C(C)Oc3ccccc3)CC2)n[nH]1,329.1972,[M+H]+,20.0,val,Cc1cc(N2CCC(NC(=O)C(C)Oc3ccccc3)CC2)n[nH]1 +476589,Cc1cc(N2CCC(NC(=O)C(C)Oc3ccccc3)CC2)n[nH]1,329.1972,[M+H]+,60.0,val,Cc1cc(N2CCC(NC(=O)C(C)Oc3ccccc3)CC2)n[nH]1 +476590,O=C(NCCCc1ccccc1)Nc1cnn(C2CCOCC2)c1,329.1972,[M+H]+,20.0,val,O=C(NCCCc1ccccc1)Nc1cnn(C2CCOCC2)c1 +476591,O=C(NCCCc1ccccc1)Nc1cnn(C2CCOCC2)c1,329.1972,[M+H]+,20.0,val,O=C(NCCCc1ccccc1)Nc1cnn(C2CCOCC2)c1 +476592,O=C(NCCCc1ccccc1)Nc1cnn(C2CCOCC2)c1,329.1972,[M+H]+,45.0,val,O=C(NCCCc1ccccc1)Nc1cnn(C2CCOCC2)c1 +476593,O=C(NCCCc1ccccc1)Nc1cnn(C2CCOCC2)c1,329.1972,[M+H]+,60.0,val,O=C(NCCCc1ccccc1)Nc1cnn(C2CCOCC2)c1 +476594,O=C(NCCCc1ccccc1)Nc1cnn(C2CCOCC2)c1,329.1972,[M+H]+,20.0,val,O=C(NCCCc1ccccc1)Nc1cnn(C2CCOCC2)c1 +476595,O=C(NCCCNC1CCCCC1)c1nc(=O)c2ccccc2[nH]1,329.1972,[M+H]+,20.0,val,O=C(NCCCNC1CCCCC1)c1nc(=O)c2ccccc2[nH]1 +476596,O=C(NCCCNC1CCCCC1)c1nc(=O)c2ccccc2[nH]1,329.1972,[M+H]+,20.0,val,O=C(NCCCNC1CCCCC1)c1nc(=O)c2ccccc2[nH]1 +476597,O=C(NCCCNC1CCCCC1)c1nc(=O)c2ccccc2[nH]1,329.1972,[M+H]+,45.0,val,O=C(NCCCNC1CCCCC1)c1nc(=O)c2ccccc2[nH]1 +476598,O=C(NCCCNC1CCCCC1)c1nc(=O)c2ccccc2[nH]1,329.1972,[M+H]+,60.0,val,O=C(NCCCNC1CCCCC1)c1nc(=O)c2ccccc2[nH]1 +476599,O=C(NCCCNC1CCCCC1)c1nc(=O)c2ccccc2[nH]1,329.1972,[M+H]+,20.0,val,O=C(NCCCNC1CCCCC1)c1nc(=O)c2ccccc2[nH]1 +476600,O=C(NCCCNC1CCCCC1)c1nc(=O)c2ccccc2[nH]1,329.1972,[M+H]+,60.0,val,O=C(NCCCNC1CCCCC1)c1nc(=O)c2ccccc2[nH]1 +476601,O=C(NCCCNC1CCCCC1)c1nc(=O)c2ccccc2[nH]1,329.1972,[M+H]+,45.0,val,O=C(NCCCNC1CCCCC1)c1nc(=O)c2ccccc2[nH]1 +476602,O=C(NCCCNC1CCCCC1)c1nc(=O)c2ccccc2[nH]1,329.1972,[M+H]+,20.0,val,O=C(NCCCNC1CCCCC1)c1nc(=O)c2ccccc2[nH]1 +476603,CC(C)(C)OC(=O)N1CCN(c2cc(-c3ccccc3)[nH]n2)CC1,329.1972,[M+H]+,20.0,val,CC(C)(C)OC(=O)N1CCN(c2cc(-c3ccccc3)[nH]n2)CC1 +476604,CC(C)(C)OC(=O)N1CCN(c2cc(-c3ccccc3)[nH]n2)CC1,329.1972,[M+H]+,20.0,val,CC(C)(C)OC(=O)N1CCN(c2cc(-c3ccccc3)[nH]n2)CC1 +476605,CC(C)(C)OC(=O)N1CCN(c2cc(-c3ccccc3)[nH]n2)CC1,329.1972,[M+H]+,60.0,val,CC(C)(C)OC(=O)N1CCN(c2cc(-c3ccccc3)[nH]n2)CC1 +476606,CC(C)(C)OC(=O)N1CCN(c2cc(-c3ccccc3)[nH]n2)CC1,329.1972,[M+H]+,15.0,val,CC(C)(C)OC(=O)N1CCN(c2cc(-c3ccccc3)[nH]n2)CC1 +476607,CC(C)(C)OC(=O)N1CCN(c2cc(-c3ccccc3)[nH]n2)CC1,329.1972,[M+H]+,20.0,val,CC(C)(C)OC(=O)N1CCN(c2cc(-c3ccccc3)[nH]n2)CC1 +476608,CCOc1ccc(CN2CCN(C(=O)c3cccn3C)CC2)cn1,329.1972,[M+H]+,20.0,val,CCOc1ccc(CN2CCN(C(=O)c3cccn3C)CC2)cn1 +476609,CCOc1ccc(CN2CCN(C(=O)c3cccn3C)CC2)cn1,329.1972,[M+H]+,20.0,val,CCOc1ccc(CN2CCN(C(=O)c3cccn3C)CC2)cn1 +476610,CCOc1ccc(CN2CCN(C(=O)c3cccn3C)CC2)cn1,329.1972,[M+H]+,60.0,val,CCOc1ccc(CN2CCN(C(=O)c3cccn3C)CC2)cn1 +476611,CCOc1ccc(CN2CCN(C(=O)c3cccn3C)CC2)cn1,329.1972,[M+H]+,15.0,val,CCOc1ccc(CN2CCN(C(=O)c3cccn3C)CC2)cn1 +476612,CCOc1ccc(CN2CCN(C(=O)c3cccn3C)CC2)cn1,329.1972,[M+H]+,20.0,val,CCOc1ccc(CN2CCN(C(=O)c3cccn3C)CC2)cn1 +476613,COc1cccc(CCC(=O)N2CCC(c3n[nH]c(C)n3)CC2)c1,329.1972,[M+H]+,20.0,val,COc1cccc(CCC(=O)N2CCC(c3n[nH]c(C)n3)CC2)c1 +476614,COc1cccc(CCC(=O)N2CCC(c3n[nH]c(C)n3)CC2)c1,329.1972,[M+H]+,20.0,val,COc1cccc(CCC(=O)N2CCC(c3n[nH]c(C)n3)CC2)c1 +476615,COc1cccc(CCC(=O)N2CCC(c3n[nH]c(C)n3)CC2)c1,329.1972,[M+H]+,60.0,val,COc1cccc(CCC(=O)N2CCC(c3n[nH]c(C)n3)CC2)c1 +476616,COc1cccc(CCC(=O)N2CCC(c3n[nH]c(C)n3)CC2)c1,329.1972,[M+H]+,30.0,val,COc1cccc(CCC(=O)N2CCC(c3n[nH]c(C)n3)CC2)c1 +476617,COc1cccc(CCC(=O)N2CCC(c3n[nH]c(C)n3)CC2)c1,329.1972,[M+H]+,20.0,val,COc1cccc(CCC(=O)N2CCC(c3n[nH]c(C)n3)CC2)c1 +476618,CCOc1ccc(CC(=O)N2CCC(c3nncn3C)CC2)cc1,329.1972,[M+H]+,20.0,val,CCOc1ccc(CC(=O)N2CCC(c3nncn3C)CC2)cc1 +476619,CCOc1ccc(CC(=O)N2CCC(c3nncn3C)CC2)cc1,329.1972,[M+H]+,20.0,val,CCOc1ccc(CC(=O)N2CCC(c3nncn3C)CC2)cc1 +476620,CCOc1ccc(CC(=O)N2CCC(c3nncn3C)CC2)cc1,329.1972,[M+H]+,45.0,val,CCOc1ccc(CC(=O)N2CCC(c3nncn3C)CC2)cc1 +476621,CCOc1ccc(CC(=O)N2CCC(c3nncn3C)CC2)cc1,329.1972,[M+H]+,60.0,val,CCOc1ccc(CC(=O)N2CCC(c3nncn3C)CC2)cc1 +476622,CCOc1ccc(CC(=O)N2CCC(c3nncn3C)CC2)cc1,329.1972,[M+H]+,20.0,val,CCOc1ccc(CC(=O)N2CCC(c3nncn3C)CC2)cc1 +476623,CCOc1ccc(CC(=O)N2CCC(c3nncn3C)CC2)cc1,329.1972,[M+H]+,45.0,val,CCOc1ccc(CC(=O)N2CCC(c3nncn3C)CC2)cc1 +476624,CCOc1ccc(CC(=O)N2CCC(c3nncn3C)CC2)cc1,329.1972,[M+H]+,60.0,val,CCOc1ccc(CC(=O)N2CCC(c3nncn3C)CC2)cc1 +476625,CCOc1ccc(CC(=O)N2CCC(c3nncn3C)CC2)cc1,329.1972,[M+H]+,20.0,val,CCOc1ccc(CC(=O)N2CCC(c3nncn3C)CC2)cc1 +476626,COc1ccc(CCC(=O)N2CCCC(c3n[nH]c(C)n3)C2)cc1,329.1972,[M+H]+,20.0,val,COc1ccc(CCC(=O)N2CCCC(c3n[nH]c(C)n3)C2)cc1 +476627,COc1ccc(CCC(=O)N2CCCC(c3n[nH]c(C)n3)C2)cc1,329.1972,[M+H]+,20.0,val,COc1ccc(CCC(=O)N2CCCC(c3n[nH]c(C)n3)C2)cc1 +476628,COc1ccc(CCC(=O)N2CCCC(c3n[nH]c(C)n3)C2)cc1,329.1972,[M+H]+,45.0,val,COc1ccc(CCC(=O)N2CCCC(c3n[nH]c(C)n3)C2)cc1 +476629,COc1ccc(CCC(=O)N2CCCC(c3n[nH]c(C)n3)C2)cc1,329.1972,[M+H]+,60.0,val,COc1ccc(CCC(=O)N2CCCC(c3n[nH]c(C)n3)C2)cc1 +476630,COc1ccc(CCC(=O)N2CCCC(c3n[nH]c(C)n3)C2)cc1,329.1972,[M+H]+,20.0,val,COc1ccc(CCC(=O)N2CCCC(c3n[nH]c(C)n3)C2)cc1 +476631,COc1ccc(CCC(=O)N2CCCC(c3n[nH]c(C)n3)C2)cc1,329.1972,[M+H]+,45.0,val,COc1ccc(CCC(=O)N2CCCC(c3n[nH]c(C)n3)C2)cc1 +476632,COc1ccc(CCC(=O)N2CCCC(c3n[nH]c(C)n3)C2)cc1,329.1972,[M+H]+,60.0,val,COc1ccc(CCC(=O)N2CCCC(c3n[nH]c(C)n3)C2)cc1 +476633,COc1ccc(CCC(=O)N2CCCC(c3n[nH]c(C)n3)C2)cc1,329.1972,[M+H]+,20.0,val,COc1ccc(CCC(=O)N2CCCC(c3n[nH]c(C)n3)C2)cc1 +476634,Cc1cc(C)c(C#N)c(N2CCOC(C(=O)N3CCCCC3)C2)n1,329.1972,[M+H]+,20.0,val,Cc1cc(C)c(C#N)c(N2CCOC(C(=O)N3CCCCC3)C2)n1 +476635,Cc1cc(C)c(C#N)c(N2CCOC(C(=O)N3CCCCC3)C2)n1,329.1972,[M+H]+,20.0,val,Cc1cc(C)c(C#N)c(N2CCOC(C(=O)N3CCCCC3)C2)n1 +476636,Cc1cc(C)c(C#N)c(N2CCOC(C(=O)N3CCCCC3)C2)n1,329.1972,[M+H]+,45.0,val,Cc1cc(C)c(C#N)c(N2CCOC(C(=O)N3CCCCC3)C2)n1 +476637,Cc1cc(C)c(C#N)c(N2CCOC(C(=O)N3CCCCC3)C2)n1,329.1972,[M+H]+,60.0,val,Cc1cc(C)c(C#N)c(N2CCOC(C(=O)N3CCCCC3)C2)n1 +476638,Cc1cc(C)c(C#N)c(N2CCOC(C(=O)N3CCCCC3)C2)n1,329.1972,[M+H]+,20.0,val,Cc1cc(C)c(C#N)c(N2CCOC(C(=O)N3CCCCC3)C2)n1 +476639,Cc1cc(C)c(C#N)c(N2CCOC(C(=O)N3CCCCC3)C2)n1,329.1972,[M+H]+,20.0,val,Cc1cc(C)c(C#N)c(N2CCOC(C(=O)N3CCCCC3)C2)n1 +476640,Cc1cc(C)c(C#N)c(N2CCOC(C(=O)N3CCCCC3)C2)n1,329.1972,[M+H]+,45.0,val,Cc1cc(C)c(C#N)c(N2CCOC(C(=O)N3CCCCC3)C2)n1 +476641,Cc1cc(C)c(C#N)c(N2CCOC(C(=O)N3CCCCC3)C2)n1,329.1972,[M+H]+,60.0,val,Cc1cc(C)c(C#N)c(N2CCOC(C(=O)N3CCCCC3)C2)n1 +476642,Cc1cc(C)c(C#N)c(N2CCOC(C(=O)N3CCCCC3)C2)n1,351.17914,[M+Na]+,45.0,val,Cc1cc(C)c(C#N)c(N2CCOC(C(=O)N3CCCCC3)C2)n1 +476643,O=C1C2CCCN2C(=O)N1CCN1CCN(c2ccccc2)CC1,329.1972,[M+H]+,20.0,val,O=C1C2CCCN2C(=O)N1CCN1CCN(c2ccccc2)CC1 +476644,O=C1C2CCCN2C(=O)N1CCN1CCN(c2ccccc2)CC1,329.1972,[M+H]+,20.0,val,O=C1C2CCCN2C(=O)N1CCN1CCN(c2ccccc2)CC1 +476645,O=C1C2CCCN2C(=O)N1CCN1CCN(c2ccccc2)CC1,329.1972,[M+H]+,45.0,val,O=C1C2CCCN2C(=O)N1CCN1CCN(c2ccccc2)CC1 +476646,O=C1C2CCCN2C(=O)N1CCN1CCN(c2ccccc2)CC1,329.1972,[M+H]+,60.0,val,O=C1C2CCCN2C(=O)N1CCN1CCN(c2ccccc2)CC1 +476647,O=C1C2CCCN2C(=O)N1CCN1CCN(c2ccccc2)CC1,329.1972,[M+H]+,20.0,val,O=C1C2CCCN2C(=O)N1CCN1CCN(c2ccccc2)CC1 +476648,O=C1C2CCCN2C(=O)N1CCN1CCN(c2ccccc2)CC1,329.1972,[M+H]+,20.0,val,O=C1C2CCCN2C(=O)N1CCN1CCN(c2ccccc2)CC1 +476649,O=C1C2CCCN2C(=O)N1CCN1CCN(c2ccccc2)CC1,329.1972,[M+H]+,60.0,val,O=C1C2CCCN2C(=O)N1CCN1CCN(c2ccccc2)CC1 +476650,O=C1C2CCCN2C(=O)N1CCN1CCN(c2ccccc2)CC1,329.1972,[M+H]+,45.0,val,O=C1C2CCCN2C(=O)N1CCN1CCN(c2ccccc2)CC1 +476651,CC(C)Oc1ccc(C(=O)N2CCCC(c3cnn(C)c3)C2)cn1,329.1972,[M+H]+,20.0,val,CC(C)Oc1ccc(C(=O)N2CCCC(c3cnn(C)c3)C2)cn1 +476652,CC(C)Oc1ccc(C(=O)N2CCCC(c3cnn(C)c3)C2)cn1,329.1972,[M+H]+,20.0,val,CC(C)Oc1ccc(C(=O)N2CCCC(c3cnn(C)c3)C2)cn1 +476653,CC(C)Oc1ccc(C(=O)N2CCCC(c3cnn(C)c3)C2)cn1,329.1972,[M+H]+,60.0,val,CC(C)Oc1ccc(C(=O)N2CCCC(c3cnn(C)c3)C2)cn1 +476654,CC(C)Oc1ccc(C(=O)N2CCCC(c3cnn(C)c3)C2)cn1,329.1972,[M+H]+,30.0,val,CC(C)Oc1ccc(C(=O)N2CCCC(c3cnn(C)c3)C2)cn1 +476655,CC(C)Oc1ccc(C(=O)N2CCCC(c3cnn(C)c3)C2)cn1,329.1972,[M+H]+,20.0,val,CC(C)Oc1ccc(C(=O)N2CCCC(c3cnn(C)c3)C2)cn1 +476656,CC(C)Oc1ccc(C(=O)N2CCCC(c3cnn(C)c3)C2)cn1,329.1972,[M+H]+,20.0,val,CC(C)Oc1ccc(C(=O)N2CCCC(c3cnn(C)c3)C2)cn1 +476657,CC(C)Oc1ccc(C(=O)N2CCCC(c3cnn(C)c3)C2)cn1,329.1972,[M+H]+,30.0,val,CC(C)Oc1ccc(C(=O)N2CCCC(c3cnn(C)c3)C2)cn1 +476658,CC(C)Oc1ccc(C(=O)N2CCCC(c3cnn(C)c3)C2)cn1,329.1972,[M+H]+,60.0,val,CC(C)Oc1ccc(C(=O)N2CCCC(c3cnn(C)c3)C2)cn1 +476659,CCn1cc(NC(=O)NCCCN2CCCC2=O)c2ccccc21,328.18938,[M]+,30.0,val,CCn1cc(NC(=O)NCCCN2CCCC2=O)c2ccccc21 +476660,CCn1cc(NC(=O)NCCCN2CCCC2=O)c2ccccc21,328.18938,[M]+,30.0,val,CCn1cc(NC(=O)NCCCN2CCCC2=O)c2ccccc21 +476661,CCn1cc(NC(=O)NCCCN2CCCC2=O)c2ccccc21,328.18938,[M]+,60.0,val,CCn1cc(NC(=O)NCCCN2CCCC2=O)c2ccccc21 +476662,CCn1cc(NC(=O)NCCCN2CCCC2=O)c2ccccc21,328.18938,[M]+,20.0,val,CCn1cc(NC(=O)NCCCN2CCCC2=O)c2ccccc21 +476663,CCn1cc(NC(=O)NCCCN2CCCC2=O)c2ccccc21,328.18938,[M]+,30.0,val,CCn1cc(NC(=O)NCCCN2CCCC2=O)c2ccccc21 +476664,CCn1cc(NC(=O)NCCCN2CCCC2=O)c2ccccc21,329.1972,[M+H]+,20.0,val,CCn1cc(NC(=O)NCCCN2CCCC2=O)c2ccccc21 +476665,CCn1cc(NC(=O)NCCCN2CCCC2=O)c2ccccc21,329.1972,[M+H]+,20.0,val,CCn1cc(NC(=O)NCCCN2CCCC2=O)c2ccccc21 +476666,CCn1cc(NC(=O)NCCCN2CCCC2=O)c2ccccc21,329.1972,[M+H]+,60.0,val,CCn1cc(NC(=O)NCCCN2CCCC2=O)c2ccccc21 +476667,CCn1cc(NC(=O)NCCCN2CCCC2=O)c2ccccc21,329.1972,[M+H]+,30.0,val,CCn1cc(NC(=O)NCCCN2CCCC2=O)c2ccccc21 +476668,CCn1cc(NC(=O)NCCCN2CCCC2=O)c2ccccc21,329.1972,[M+H]+,20.0,val,CCn1cc(NC(=O)NCCCN2CCCC2=O)c2ccccc21 +476669,Cc1c(C2CCN(C(=O)NCCc3ccccc3)CC2)noc1N,329.1972,[M+H]+,20.0,val,Cc1c(C2CCN(C(=O)NCCc3ccccc3)CC2)noc1N +476670,Cc1c(C2CCN(C(=O)NCCc3ccccc3)CC2)noc1N,329.1972,[M+H]+,20.0,val,Cc1c(C2CCN(C(=O)NCCc3ccccc3)CC2)noc1N +476671,Cc1c(C2CCN(C(=O)NCCc3ccccc3)CC2)noc1N,329.1972,[M+H]+,15.0,val,Cc1c(C2CCN(C(=O)NCCc3ccccc3)CC2)noc1N +476672,Cc1c(C2CCN(C(=O)NCCc3ccccc3)CC2)noc1N,329.1972,[M+H]+,60.0,val,Cc1c(C2CCN(C(=O)NCCc3ccccc3)CC2)noc1N +476673,Cc1c(C2CCN(C(=O)NCCc3ccccc3)CC2)noc1N,329.1972,[M+H]+,30.0,val,Cc1c(C2CCN(C(=O)NCCc3ccccc3)CC2)noc1N +476674,Cc1c(C2CCN(C(=O)NCCc3ccccc3)CC2)noc1N,329.1972,[M+H]+,20.0,val,Cc1c(C2CCN(C(=O)NCCc3ccccc3)CC2)noc1N +476675,Cc1c(C2CCN(C(=O)NCCc3ccccc3)CC2)noc1N,329.1972,[M+H]+,20.0,val,Cc1c(C2CCN(C(=O)NCCc3ccccc3)CC2)noc1N +476676,Cc1c(C2CCN(C(=O)NCCc3ccccc3)CC2)noc1N,329.1972,[M+H]+,60.0,val,Cc1c(C2CCN(C(=O)NCCc3ccccc3)CC2)noc1N +476677,CCc1cnc(N2CCCC(COc3cccc(OC)n3)C2)nc1,329.1972,[M+H]+,20.0,val,CCc1cnc(N2CCCC(COc3cccc(OC)n3)C2)nc1 +476678,CCc1cnc(N2CCCC(COc3cccc(OC)n3)C2)nc1,329.1972,[M+H]+,20.0,val,CCc1cnc(N2CCCC(COc3cccc(OC)n3)C2)nc1 +476679,CCc1cnc(N2CCCC(COc3cccc(OC)n3)C2)nc1,329.1972,[M+H]+,60.0,val,CCc1cnc(N2CCCC(COc3cccc(OC)n3)C2)nc1 +476680,CCc1cnc(N2CCCC(COc3cccc(OC)n3)C2)nc1,329.1972,[M+H]+,30.0,val,CCc1cnc(N2CCCC(COc3cccc(OC)n3)C2)nc1 +476681,CCc1cnc(N2CCCC(COc3cccc(OC)n3)C2)nc1,329.1972,[M+H]+,20.0,val,CCc1cnc(N2CCCC(COc3cccc(OC)n3)C2)nc1 +476682,CCc1cnc(N2CCCC(COc3cccc(OC)n3)C2)nc1,329.1972,[M+H]+,30.0,val,CCc1cnc(N2CCCC(COc3cccc(OC)n3)C2)nc1 +476683,CCc1cnc(N2CCCC(COc3cccc(OC)n3)C2)nc1,329.1972,[M+H]+,60.0,val,CCc1cnc(N2CCCC(COc3cccc(OC)n3)C2)nc1 +476684,CCc1cnc(N2CCCC(COc3cccc(OC)n3)C2)nc1,329.1972,[M+H]+,20.0,val,CCc1cnc(N2CCCC(COc3cccc(OC)n3)C2)nc1 +476685,COCCC(=O)N1CCCCC1c1nncn1Cc1ccccc1,329.1972,[M+H]+,20.0,val,COCCC(=O)N1CCCCC1c1nncn1Cc1ccccc1 +476686,COCCC(=O)N1CCCCC1c1nncn1Cc1ccccc1,329.1972,[M+H]+,20.0,val,COCCC(=O)N1CCCCC1c1nncn1Cc1ccccc1 +476687,COCCC(=O)N1CCCCC1c1nncn1Cc1ccccc1,329.1972,[M+H]+,60.0,val,COCCC(=O)N1CCCCC1c1nncn1Cc1ccccc1 +476688,COCCC(=O)N1CCCCC1c1nncn1Cc1ccccc1,329.1972,[M+H]+,30.0,val,COCCC(=O)N1CCCCC1c1nncn1Cc1ccccc1 +476689,COCCC(=O)N1CCCCC1c1nncn1Cc1ccccc1,329.1972,[M+H]+,20.0,val,COCCC(=O)N1CCCCC1c1nncn1Cc1ccccc1 +476690,COCCC(=O)N1CCCCC1c1nncn1Cc1ccccc1,329.1972,[M+H]+,60.0,val,COCCC(=O)N1CCCCC1c1nncn1Cc1ccccc1 +476691,COCCC(=O)N1CCCCC1c1nncn1Cc1ccccc1,329.1972,[M+H]+,30.0,val,COCCC(=O)N1CCCCC1c1nncn1Cc1ccccc1 +476692,COCCC(=O)N1CCCCC1c1nncn1Cc1ccccc1,329.1972,[M+H]+,20.0,val,COCCC(=O)N1CCCCC1c1nncn1Cc1ccccc1 +476693,CCn1ccnc1N1CCN(C(=O)C(C)Oc2ccccc2)CC1,329.1972,[M+H]+,20.0,val,CCn1ccnc1N1CCN(C(=O)C(C)Oc2ccccc2)CC1 +476694,CCn1ccnc1N1CCN(C(=O)C(C)Oc2ccccc2)CC1,329.1972,[M+H]+,20.0,val,CCn1ccnc1N1CCN(C(=O)C(C)Oc2ccccc2)CC1 +476695,CCn1ccnc1N1CCN(C(=O)C(C)Oc2ccccc2)CC1,329.1972,[M+H]+,45.0,val,CCn1ccnc1N1CCN(C(=O)C(C)Oc2ccccc2)CC1 +476696,CCn1ccnc1N1CCN(C(=O)C(C)Oc2ccccc2)CC1,329.1972,[M+H]+,60.0,val,CCn1ccnc1N1CCN(C(=O)C(C)Oc2ccccc2)CC1 +476697,CCn1ccnc1N1CCN(C(=O)C(C)Oc2ccccc2)CC1,329.1972,[M+H]+,20.0,val,CCn1ccnc1N1CCN(C(=O)C(C)Oc2ccccc2)CC1 +476698,CCn1ccnc1N1CCN(C(=O)C(C)Oc2ccccc2)CC1,329.1972,[M+H]+,60.0,val,CCn1ccnc1N1CCN(C(=O)C(C)Oc2ccccc2)CC1 +476699,CCn1ccnc1N1CCN(C(=O)C(C)Oc2ccccc2)CC1,329.1972,[M+H]+,45.0,val,CCn1ccnc1N1CCN(C(=O)C(C)Oc2ccccc2)CC1 +476700,CCn1ccnc1N1CCN(C(=O)C(C)Oc2ccccc2)CC1,329.1972,[M+H]+,20.0,val,CCn1ccnc1N1CCN(C(=O)C(C)Oc2ccccc2)CC1 +476701,Cc1cc(OC(=O)C(C)C)c(C2(COC(=O)C(C)C)CO2)cc1,321.16965,[M+H]+,20.0,val,Cc1ccc(C2(COC(=O)C(C)C)CO2)c(OC(=O)C(C)C)c1 +476702,Cc1cc(OC(=O)C(C)C)c(C2(COC(=O)C(C)C)CO2)cc1,321.16965,[M+H]+,20.0,val,Cc1ccc(C2(COC(=O)C(C)C)CO2)c(OC(=O)C(C)C)c1 +476703,Cc1cc(OC(=O)C(C)C)c(C2(COC(=O)C(C)C)CO2)cc1,321.16965,[M+H]+,60.0,val,Cc1ccc(C2(COC(=O)C(C)C)CO2)c(OC(=O)C(C)C)c1 +476704,Cc1cc(OC(=O)C(C)C)c(C2(COC(=O)C(C)C)CO2)cc1,321.16965,[M+H]+,15.0,val,Cc1ccc(C2(COC(=O)C(C)C)CO2)c(OC(=O)C(C)C)c1 +476705,Cc1cc(OC(=O)C(C)C)c(C2(COC(=O)C(C)C)CO2)cc1,321.16965,[M+H]+,20.0,val,Cc1ccc(C2(COC(=O)C(C)C)CO2)c(OC(=O)C(C)C)c1 +476706,Cc1cc(OC(=O)C(C)C)c(C2(COC(=O)C(C)C)CO2)cc1,343.15159,[M+Na]+,20.0,val,Cc1ccc(C2(COC(=O)C(C)C)CO2)c(OC(=O)C(C)C)c1 +476707,Cc1cc(OC(=O)C(C)C)c(C2(COC(=O)C(C)C)CO2)cc1,343.15159,[M+Na]+,20.0,val,Cc1ccc(C2(COC(=O)C(C)C)CO2)c(OC(=O)C(C)C)c1 +476708,Cc1cc(OC(=O)C(C)C)c(C2(COC(=O)C(C)C)CO2)cc1,343.15159,[M+Na]+,30.0,val,Cc1ccc(C2(COC(=O)C(C)C)CO2)c(OC(=O)C(C)C)c1 +476709,Cc1cc(OC(=O)C(C)C)c(C2(COC(=O)C(C)C)CO2)cc1,343.15159,[M+Na]+,20.0,val,Cc1ccc(C2(COC(=O)C(C)C)CO2)c(OC(=O)C(C)C)c1 +476710,CC1CCCC(O)CCC/C=C/c2c(C(=O)O1)c(O)cc(OS(=O)(=O)O)c2,399.11191,[M-H]-,20.0,val,CC1CCCC(O)CCC/C=C/c2cc(OS(=O)(=O)O)cc(O)c2C(=O)O1 +476711,CC1CCCC(O)CCC/C=C/c2c(C(=O)O1)c(O)cc(OS(=O)(=O)O)c2,399.11191,[M-H]-,20.0,val,CC1CCCC(O)CCC/C=C/c2cc(OS(=O)(=O)O)cc(O)c2C(=O)O1 +476712,CC1CCCC(O)CCC/C=C/c2c(C(=O)O1)c(O)cc(OS(=O)(=O)O)c2,399.11191,[M-H]-,60.0,val,CC1CCCC(O)CCC/C=C/c2cc(OS(=O)(=O)O)cc(O)c2C(=O)O1 +476713,CC1CCCC(O)CCC/C=C/c2c(C(=O)O1)c(O)cc(OS(=O)(=O)O)c2,399.11191,[M-H]-,30.0,val,CC1CCCC(O)CCC/C=C/c2cc(OS(=O)(=O)O)cc(O)c2C(=O)O1 +476714,CC1CCCC(O)CCC/C=C/c2c(C(=O)O1)c(O)cc(OS(=O)(=O)O)c2,399.11191,[M-H]-,20.0,val,CC1CCCC(O)CCC/C=C/c2cc(OS(=O)(=O)O)cc(O)c2C(=O)O1 +476715,O=C(CCc1ccccc1Br)N1CCCN(C2CCOC2)CC1,381.11722,[M+H]+,20.0,val,O=C(CCc1ccccc1Br)N1CCCN(C2CCOC2)CC1 +476716,O=C(CCc1ccccc1Br)N1CCCN(C2CCOC2)CC1,381.11722,[M+H]+,20.0,val,O=C(CCc1ccccc1Br)N1CCCN(C2CCOC2)CC1 +476717,O=C(CCc1ccccc1Br)N1CCCN(C2CCOC2)CC1,381.11722,[M+H]+,45.0,val,O=C(CCc1ccccc1Br)N1CCCN(C2CCOC2)CC1 +476718,O=C(CCc1ccccc1Br)N1CCCN(C2CCOC2)CC1,381.11722,[M+H]+,60.0,val,O=C(CCc1ccccc1Br)N1CCCN(C2CCOC2)CC1 +476719,O=C(CCc1ccccc1Br)N1CCCN(C2CCOC2)CC1,381.11722,[M+H]+,20.0,val,O=C(CCc1ccccc1Br)N1CCCN(C2CCOC2)CC1 +476720,O=C(CCc1ccccc1Br)N1CCCN(C2CCOC2)CC1,381.11722,[M+H]+,45.0,val,O=C(CCc1ccccc1Br)N1CCCN(C2CCOC2)CC1 +476721,O=C(CCc1ccccc1Br)N1CCCN(C2CCOC2)CC1,381.11722,[M+H]+,60.0,val,O=C(CCc1ccccc1Br)N1CCCN(C2CCOC2)CC1 +476722,O=C(CCc1ccccc1Br)N1CCCN(C2CCOC2)CC1,381.11722,[M+H]+,20.0,val,O=C(CCc1ccccc1Br)N1CCCN(C2CCOC2)CC1 +476723,CC(O)C(NC(=O)C1CCCC1)C(=O)NCC(O)c1ccccc1F,351.17256,[M-H]-,20.0,val,CC(O)C(NC(=O)C1CCCC1)C(=O)NCC(O)c1ccccc1F +476724,CC(O)C(NC(=O)C1CCCC1)C(=O)NCC(O)c1ccccc1F,351.17256,[M-H]-,20.0,val,CC(O)C(NC(=O)C1CCCC1)C(=O)NCC(O)c1ccccc1F +476725,CC(O)C(NC(=O)C1CCCC1)C(=O)NCC(O)c1ccccc1F,351.17256,[M-H]-,60.0,val,CC(O)C(NC(=O)C1CCCC1)C(=O)NCC(O)c1ccccc1F +476726,CC(O)C(NC(=O)C1CCCC1)C(=O)NCC(O)c1ccccc1F,351.17256,[M-H]-,15.0,val,CC(O)C(NC(=O)C1CCCC1)C(=O)NCC(O)c1ccccc1F +476727,CC(O)C(NC(=O)C1CCCC1)C(=O)NCC(O)c1ccccc1F,351.17256,[M-H]-,20.0,val,CC(O)C(NC(=O)C1CCCC1)C(=O)NCC(O)c1ccccc1F +476728,CC(O)C(NC(=O)C1CCCC1)C(=O)NCC(O)c1ccccc1F,387.14924,[M+Cl]-,20.0,val,CC(O)C(NC(=O)C1CCCC1)C(=O)NCC(O)c1ccccc1F +476729,CC(O)C(NC(=O)C1CCCC1)C(=O)NCC(O)c1ccccc1F,387.14924,[M+Cl]-,20.0,val,CC(O)C(NC(=O)C1CCCC1)C(=O)NCC(O)c1ccccc1F +476730,CC(O)C(NC(=O)C1CCCC1)C(=O)NCC(O)c1ccccc1F,387.14924,[M+Cl]-,60.0,val,CC(O)C(NC(=O)C1CCCC1)C(=O)NCC(O)c1ccccc1F +476731,CC(O)C(NC(=O)C1CCCC1)C(=O)NCC(O)c1ccccc1F,387.14924,[M+Cl]-,30.0,val,CC(O)C(NC(=O)C1CCCC1)C(=O)NCC(O)c1ccccc1F +476732,CC(O)C(NC(=O)C1CCCC1)C(=O)NCC(O)c1ccccc1F,387.14924,[M+Cl]-,20.0,val,CC(O)C(NC(=O)C1CCCC1)C(=O)NCC(O)c1ccccc1F +476733,CC(O)C(NC(=O)C1CCCC1)C(=O)NCC(O)c1ccccc1F,397.17804,[M+FA]-,20.0,val,CC(O)C(NC(=O)C1CCCC1)C(=O)NCC(O)c1ccccc1F +476734,CC(O)C(NC(=O)C1CCCC1)C(=O)NCC(O)c1ccccc1F,397.17804,[M+FA]-,20.0,val,CC(O)C(NC(=O)C1CCCC1)C(=O)NCC(O)c1ccccc1F +476735,CC(O)C(NC(=O)C1CCCC1)C(=O)NCC(O)c1ccccc1F,397.17804,[M+FA]-,60.0,val,CC(O)C(NC(=O)C1CCCC1)C(=O)NCC(O)c1ccccc1F +476736,CC(O)C(NC(=O)C1CCCC1)C(=O)NCC(O)c1ccccc1F,397.17804,[M+FA]-,15.0,val,CC(O)C(NC(=O)C1CCCC1)C(=O)NCC(O)c1ccccc1F +476737,CC(O)C(NC(=O)C1CCCC1)C(=O)NCC(O)c1ccccc1F,397.17804,[M+FA]-,20.0,val,CC(O)C(NC(=O)C1CCCC1)C(=O)NCC(O)c1ccccc1F +476738,CC(O)C(NC(=O)C1CCCC1)C(=O)NCC(O)c1ccccc1F,353.18711,[M+H]+,20.0,val,CC(O)C(NC(=O)C1CCCC1)C(=O)NCC(O)c1ccccc1F +476739,CC(O)C(NC(=O)C1CCCC1)C(=O)NCC(O)c1ccccc1F,353.18711,[M+H]+,20.0,val,CC(O)C(NC(=O)C1CCCC1)C(=O)NCC(O)c1ccccc1F +476740,CC(O)C(NC(=O)C1CCCC1)C(=O)NCC(O)c1ccccc1F,353.18711,[M+H]+,60.0,val,CC(O)C(NC(=O)C1CCCC1)C(=O)NCC(O)c1ccccc1F +476741,CC(O)C(NC(=O)C1CCCC1)C(=O)NCC(O)c1ccccc1F,353.18711,[M+H]+,15.0,val,CC(O)C(NC(=O)C1CCCC1)C(=O)NCC(O)c1ccccc1F +476742,CC(O)C(NC(=O)C1CCCC1)C(=O)NCC(O)c1ccccc1F,353.18711,[M+H]+,20.0,val,CC(O)C(NC(=O)C1CCCC1)C(=O)NCC(O)c1ccccc1F +476743,NC(=O)C1(O)CCN(C(=O)c2cc(OC3CCCCC3)ncc2)CC1,346.17723,[M-H]-,20.0,val,NC(=O)C1(O)CCN(C(=O)c2ccnc(OC3CCCCC3)c2)CC1 +476744,NC(=O)C1(O)CCN(C(=O)c2cc(OC3CCCCC3)ncc2)CC1,346.17723,[M-H]-,20.0,val,NC(=O)C1(O)CCN(C(=O)c2ccnc(OC3CCCCC3)c2)CC1 +476745,NC(=O)C1(O)CCN(C(=O)c2cc(OC3CCCCC3)ncc2)CC1,346.17723,[M-H]-,60.0,val,NC(=O)C1(O)CCN(C(=O)c2ccnc(OC3CCCCC3)c2)CC1 +476746,NC(=O)C1(O)CCN(C(=O)c2cc(OC3CCCCC3)ncc2)CC1,346.17723,[M-H]-,30.0,val,NC(=O)C1(O)CCN(C(=O)c2ccnc(OC3CCCCC3)c2)CC1 +476747,NC(=O)C1(O)CCN(C(=O)c2cc(OC3CCCCC3)ncc2)CC1,346.17723,[M-H]-,20.0,val,NC(=O)C1(O)CCN(C(=O)c2ccnc(OC3CCCCC3)c2)CC1 +476748,NC(=O)C1(O)CCN(C(=O)c2cc(OC3CCCCC3)ncc2)CC1,346.17723,[M-H]-,60.0,val,NC(=O)C1(O)CCN(C(=O)c2ccnc(OC3CCCCC3)c2)CC1 +476749,NC(=O)C1(O)CCN(C(=O)c2cc(OC3CCCCC3)ncc2)CC1,346.17723,[M-H]-,30.0,val,NC(=O)C1(O)CCN(C(=O)c2ccnc(OC3CCCCC3)c2)CC1 +476750,NC(=O)C1(O)CCN(C(=O)c2cc(OC3CCCCC3)ncc2)CC1,346.17723,[M-H]-,20.0,val,NC(=O)C1(O)CCN(C(=O)c2ccnc(OC3CCCCC3)c2)CC1 +476751,NC(=O)C1(O)CCN(C(=O)c2cc(OC3CCCCC3)ncc2)CC1,382.15391,[M+Cl]-,20.0,val,NC(=O)C1(O)CCN(C(=O)c2ccnc(OC3CCCCC3)c2)CC1 +476752,NC(=O)C1(O)CCN(C(=O)c2cc(OC3CCCCC3)ncc2)CC1,382.15391,[M+Cl]-,60.0,val,NC(=O)C1(O)CCN(C(=O)c2ccnc(OC3CCCCC3)c2)CC1 +476753,NC(=O)C1(O)CCN(C(=O)c2cc(OC3CCCCC3)ncc2)CC1,382.15391,[M+Cl]-,15.0,val,NC(=O)C1(O)CCN(C(=O)c2ccnc(OC3CCCCC3)c2)CC1 +476754,NC(=O)C1(O)CCN(C(=O)c2cc(OC3CCCCC3)ncc2)CC1,382.15391,[M+Cl]-,20.0,val,NC(=O)C1(O)CCN(C(=O)c2ccnc(OC3CCCCC3)c2)CC1 +476755,NC(=O)C1(O)CCN(C(=O)c2cc(OC3CCCCC3)ncc2)CC1,392.18271,[M+FA]-,20.0,val,NC(=O)C1(O)CCN(C(=O)c2ccnc(OC3CCCCC3)c2)CC1 +476756,NC(=O)C1(O)CCN(C(=O)c2cc(OC3CCCCC3)ncc2)CC1,392.18271,[M+FA]-,20.0,val,NC(=O)C1(O)CCN(C(=O)c2ccnc(OC3CCCCC3)c2)CC1 +476757,NC(=O)C1(O)CCN(C(=O)c2cc(OC3CCCCC3)ncc2)CC1,392.18271,[M+FA]-,60.0,val,NC(=O)C1(O)CCN(C(=O)c2ccnc(OC3CCCCC3)c2)CC1 +476758,NC(=O)C1(O)CCN(C(=O)c2cc(OC3CCCCC3)ncc2)CC1,392.18271,[M+FA]-,15.0,val,NC(=O)C1(O)CCN(C(=O)c2ccnc(OC3CCCCC3)c2)CC1 +476759,NC(=O)C1(O)CCN(C(=O)c2cc(OC3CCCCC3)ncc2)CC1,392.18271,[M+FA]-,20.0,val,NC(=O)C1(O)CCN(C(=O)c2ccnc(OC3CCCCC3)c2)CC1 +476760,NC(=O)C1(O)CCN(C(=O)c2cc(OC3CCCCC3)ncc2)CC1,392.18271,[M+FA]-,60.0,val,NC(=O)C1(O)CCN(C(=O)c2ccnc(OC3CCCCC3)c2)CC1 +476761,NC(=O)C1(O)CCN(C(=O)c2cc(OC3CCCCC3)ncc2)CC1,392.18271,[M+FA]-,15.0,val,NC(=O)C1(O)CCN(C(=O)c2ccnc(OC3CCCCC3)c2)CC1 +476762,NC(=O)C1(O)CCN(C(=O)c2cc(OC3CCCCC3)ncc2)CC1,392.18271,[M+FA]-,20.0,val,NC(=O)C1(O)CCN(C(=O)c2ccnc(OC3CCCCC3)c2)CC1 +476763,CCCCOc1c(OC)cc(C(C)NC(=O)c2cc(=O)[nH]n2C)cc1,346.17723,[M-H]-,20.0,val,CCCCOc1ccc(C(C)NC(=O)c2cc(=O)[nH]n2C)cc1OC +476764,CCCCOc1c(OC)cc(C(C)NC(=O)c2cc(=O)[nH]n2C)cc1,346.17723,[M-H]-,20.0,val,CCCCOc1ccc(C(C)NC(=O)c2cc(=O)[nH]n2C)cc1OC +476765,CCCCOc1c(OC)cc(C(C)NC(=O)c2cc(=O)[nH]n2C)cc1,346.17723,[M-H]-,60.0,val,CCCCOc1ccc(C(C)NC(=O)c2cc(=O)[nH]n2C)cc1OC +476766,CCCCOc1c(OC)cc(C(C)NC(=O)c2cc(=O)[nH]n2C)cc1,346.17723,[M-H]-,30.0,val,CCCCOc1ccc(C(C)NC(=O)c2cc(=O)[nH]n2C)cc1OC +476767,CCCCOc1c(OC)cc(C(C)NC(=O)c2cc(=O)[nH]n2C)cc1,346.17723,[M-H]-,20.0,val,CCCCOc1ccc(C(C)NC(=O)c2cc(=O)[nH]n2C)cc1OC +476768,CCCCOc1c(OC)cc(C(C)NC(=O)c2cc(=O)[nH]n2C)cc1,392.18271,[M+FA]-,20.0,val,CCCCOc1ccc(C(C)NC(=O)c2cc(=O)[nH]n2C)cc1OC +476769,CCCCOc1c(OC)cc(C(C)NC(=O)c2cc(=O)[nH]n2C)cc1,392.18271,[M+FA]-,20.0,val,CCCCOc1ccc(C(C)NC(=O)c2cc(=O)[nH]n2C)cc1OC +476770,CCCCOc1c(OC)cc(C(C)NC(=O)c2cc(=O)[nH]n2C)cc1,392.18271,[M+FA]-,60.0,val,CCCCOc1ccc(C(C)NC(=O)c2cc(=O)[nH]n2C)cc1OC +476771,CCCCOc1c(OC)cc(C(C)NC(=O)c2cc(=O)[nH]n2C)cc1,392.18271,[M+FA]-,15.0,val,CCCCOc1ccc(C(C)NC(=O)c2cc(=O)[nH]n2C)cc1OC +476772,CCCCOc1c(OC)cc(C(C)NC(=O)c2cc(=O)[nH]n2C)cc1,392.18271,[M+FA]-,20.0,val,CCCCOc1ccc(C(C)NC(=O)c2cc(=O)[nH]n2C)cc1OC +476773,NC(=O)C1(O)CCN(C(=O)c2cc(OC3CCCCC3)ncc2)CC1,348.19178,[M+H]+,20.0,val,NC(=O)C1(O)CCN(C(=O)c2ccnc(OC3CCCCC3)c2)CC1 +476774,NC(=O)C1(O)CCN(C(=O)c2cc(OC3CCCCC3)ncc2)CC1,348.19178,[M+H]+,20.0,val,NC(=O)C1(O)CCN(C(=O)c2ccnc(OC3CCCCC3)c2)CC1 +476775,NC(=O)C1(O)CCN(C(=O)c2cc(OC3CCCCC3)ncc2)CC1,348.19178,[M+H]+,60.0,val,NC(=O)C1(O)CCN(C(=O)c2ccnc(OC3CCCCC3)c2)CC1 +476776,NC(=O)C1(O)CCN(C(=O)c2cc(OC3CCCCC3)ncc2)CC1,348.19178,[M+H]+,30.0,val,NC(=O)C1(O)CCN(C(=O)c2ccnc(OC3CCCCC3)c2)CC1 +476777,NC(=O)C1(O)CCN(C(=O)c2cc(OC3CCCCC3)ncc2)CC1,348.19178,[M+H]+,20.0,val,NC(=O)C1(O)CCN(C(=O)c2ccnc(OC3CCCCC3)c2)CC1 +476778,NC(=O)C1(O)CCN(C(=O)c2cc(OC3CCCCC3)ncc2)CC1,348.19178,[M+H]+,60.0,val,NC(=O)C1(O)CCN(C(=O)c2ccnc(OC3CCCCC3)c2)CC1 +476779,NC(=O)C1(O)CCN(C(=O)c2cc(OC3CCCCC3)ncc2)CC1,348.19178,[M+H]+,30.0,val,NC(=O)C1(O)CCN(C(=O)c2ccnc(OC3CCCCC3)c2)CC1 +476780,NC(=O)C1(O)CCN(C(=O)c2cc(OC3CCCCC3)ncc2)CC1,348.19178,[M+H]+,20.0,val,NC(=O)C1(O)CCN(C(=O)c2ccnc(OC3CCCCC3)c2)CC1 +476781,COCC1(O)CCN(C(C)C(=O)N2CC(=O)Nc3ccccc32)CC1,348.19178,[M+H]+,30.0,val,COCC1(O)CCN(C(C)C(=O)N2CC(=O)Nc3ccccc32)CC1 +476782,COCC1(O)CCN(C(C)C(=O)N2CC(=O)Nc3ccccc32)CC1,348.19178,[M+H]+,30.0,val,COCC1(O)CCN(C(C)C(=O)N2CC(=O)Nc3ccccc32)CC1 +476783,COCC1(O)CCN(C(C)C(=O)N2CC(=O)Nc3ccccc32)CC1,348.19178,[M+H]+,20.0,val,COCC1(O)CCN(C(C)C(=O)N2CC(=O)Nc3ccccc32)CC1 +476784,COCC1(O)CCN(C(C)C(=O)N2CC(=O)Nc3ccccc32)CC1,348.19178,[M+H]+,60.0,val,COCC1(O)CCN(C(C)C(=O)N2CC(=O)Nc3ccccc32)CC1 +476785,COCC1(O)CCN(C(C)C(=O)N2CC(=O)Nc3ccccc32)CC1,348.19178,[M+H]+,30.0,val,COCC1(O)CCN(C(C)C(=O)N2CC(=O)Nc3ccccc32)CC1 +476786,COCC1(O)CCN(C(C)C(=O)N2CC(=O)Nc3ccccc32)CC1,348.19178,[M+H]+,20.0,val,COCC1(O)CCN(C(C)C(=O)N2CC(=O)Nc3ccccc32)CC1 +476787,COCC1(O)CCN(C(C)C(=O)N2CC(=O)Nc3ccccc32)CC1,348.19178,[M+H]+,60.0,val,COCC1(O)CCN(C(C)C(=O)N2CC(=O)Nc3ccccc32)CC1 +476788,COCC1(O)CCN(C(C)C(=O)N2CC(=O)Nc3ccccc32)CC1,348.19178,[M+H]+,30.0,val,COCC1(O)CCN(C(C)C(=O)N2CC(=O)Nc3ccccc32)CC1 +476789,COc1ccccc1N1CC(C(=O)NCC2CN(C)CCO2)CC1=O,348.19178,[M+H]+,20.0,val,COc1ccccc1N1CC(C(=O)NCC2CN(C)CCO2)CC1=O +476790,COc1ccccc1N1CC(C(=O)NCC2CN(C)CCO2)CC1=O,348.19178,[M+H]+,20.0,val,COc1ccccc1N1CC(C(=O)NCC2CN(C)CCO2)CC1=O +476791,COc1ccccc1N1CC(C(=O)NCC2CN(C)CCO2)CC1=O,348.19178,[M+H]+,60.0,val,COc1ccccc1N1CC(C(=O)NCC2CN(C)CCO2)CC1=O +476792,COc1ccccc1N1CC(C(=O)NCC2CN(C)CCO2)CC1=O,348.19178,[M+H]+,30.0,val,COc1ccccc1N1CC(C(=O)NCC2CN(C)CCO2)CC1=O +476793,COc1ccccc1N1CC(C(=O)NCC2CN(C)CCO2)CC1=O,348.19178,[M+H]+,20.0,val,COc1ccccc1N1CC(C(=O)NCC2CN(C)CCO2)CC1=O +476794,COc1ccccc1N1CC(C(=O)NCC2CN(C)CCO2)CC1=O,348.19178,[M+H]+,60.0,val,COc1ccccc1N1CC(C(=O)NCC2CN(C)CCO2)CC1=O +476795,COc1ccccc1N1CC(C(=O)NCC2CN(C)CCO2)CC1=O,348.19178,[M+H]+,30.0,val,COc1ccccc1N1CC(C(=O)NCC2CN(C)CCO2)CC1=O +476796,COc1ccccc1N1CC(C(=O)NCC2CN(C)CCO2)CC1=O,348.19178,[M+H]+,20.0,val,COc1ccccc1N1CC(C(=O)NCC2CN(C)CCO2)CC1=O +476797,CCCCOc1c(OC)cc(C(C)NC(=O)c2cc(=O)[nH]n2C)cc1,348.19178,[M+H]+,20.0,val,CCCCOc1ccc(C(C)NC(=O)c2cc(=O)[nH]n2C)cc1OC +476798,CCCCOc1c(OC)cc(C(C)NC(=O)c2cc(=O)[nH]n2C)cc1,348.19178,[M+H]+,20.0,val,CCCCOc1ccc(C(C)NC(=O)c2cc(=O)[nH]n2C)cc1OC +476799,CCCCOc1c(OC)cc(C(C)NC(=O)c2cc(=O)[nH]n2C)cc1,348.19178,[M+H]+,60.0,val,CCCCOc1ccc(C(C)NC(=O)c2cc(=O)[nH]n2C)cc1OC +476800,CCCCOc1c(OC)cc(C(C)NC(=O)c2cc(=O)[nH]n2C)cc1,348.19178,[M+H]+,30.0,val,CCCCOc1ccc(C(C)NC(=O)c2cc(=O)[nH]n2C)cc1OC +476801,CCCCOc1c(OC)cc(C(C)NC(=O)c2cc(=O)[nH]n2C)cc1,348.19178,[M+H]+,20.0,val,CCCCOc1ccc(C(C)NC(=O)c2cc(=O)[nH]n2C)cc1OC +476802,CCCCOc1c(OC)cc(C(C)NC(=O)c2cc(=O)[nH]n2C)cc1,348.19178,[M+H]+,60.0,val,CCCCOc1ccc(C(C)NC(=O)c2cc(=O)[nH]n2C)cc1OC +476803,CCCCOc1c(OC)cc(C(C)NC(=O)c2cc(=O)[nH]n2C)cc1,348.19178,[M+H]+,30.0,val,CCCCOc1ccc(C(C)NC(=O)c2cc(=O)[nH]n2C)cc1OC +476804,CCCCOc1c(OC)cc(C(C)NC(=O)c2cc(=O)[nH]n2C)cc1,348.19178,[M+H]+,20.0,val,CCCCOc1ccc(C(C)NC(=O)c2cc(=O)[nH]n2C)cc1OC +476805,CCOC(=O)N1CCC(NC(=O)c2ccnc(OCC3CC3)c2)CC1,392.18271,[M+FA]-,20.0,val,CCOC(=O)N1CCC(NC(=O)c2ccnc(OCC3CC3)c2)CC1 +476806,CCOC(=O)N1CCC(NC(=O)c2ccnc(OCC3CC3)c2)CC1,392.18271,[M+FA]-,20.0,val,CCOC(=O)N1CCC(NC(=O)c2ccnc(OCC3CC3)c2)CC1 +476807,CCOC(=O)N1CCC(NC(=O)c2ccnc(OCC3CC3)c2)CC1,392.18271,[M+FA]-,60.0,val,CCOC(=O)N1CCC(NC(=O)c2ccnc(OCC3CC3)c2)CC1 +476808,CCOC(=O)N1CCC(NC(=O)c2ccnc(OCC3CC3)c2)CC1,392.18271,[M+FA]-,15.0,val,CCOC(=O)N1CCC(NC(=O)c2ccnc(OCC3CC3)c2)CC1 +476809,CCOC(=O)N1CCC(NC(=O)c2ccnc(OCC3CC3)c2)CC1,392.18271,[M+FA]-,20.0,val,CCOC(=O)N1CCC(NC(=O)c2ccnc(OCC3CC3)c2)CC1 +476810,CCCCCn1c(=O)[nH]c2cc(C(=O)NCCCOC)ccc2c1=O,346.17723,[M-H]-,20.0,val,CCCCCn1c(=O)[nH]c2cc(C(=O)NCCCOC)ccc2c1=O +476811,CCCCCn1c(=O)[nH]c2cc(C(=O)NCCCOC)ccc2c1=O,346.17723,[M-H]-,20.0,val,CCCCCn1c(=O)[nH]c2cc(C(=O)NCCCOC)ccc2c1=O +476812,CCCCCn1c(=O)[nH]c2cc(C(=O)NCCCOC)ccc2c1=O,346.17723,[M-H]-,60.0,val,CCCCCn1c(=O)[nH]c2cc(C(=O)NCCCOC)ccc2c1=O +476813,CCCCCn1c(=O)[nH]c2cc(C(=O)NCCCOC)ccc2c1=O,346.17723,[M-H]-,20.0,val,CCCCCn1c(=O)[nH]c2cc(C(=O)NCCCOC)ccc2c1=O +476814,CCCCCn1c(=O)[nH]c2cc(C(=O)NCCCOC)ccc2c1=O,346.17723,[M-H]-,20.0,val,CCCCCn1c(=O)[nH]c2cc(C(=O)NCCCOC)ccc2c1=O +476815,CCCCCn1c(=O)[nH]c2cc(C(=O)NCCCOC)ccc2c1=O,346.17723,[M-H]-,60.0,val,CCCCCn1c(=O)[nH]c2cc(C(=O)NCCCOC)ccc2c1=O +476816,COc1ccc(N2CC(CNC(=O)NC3CCCCC3)OC2=O)cc1,392.18271,[M+FA]-,20.0,val,COc1ccc(N2CC(CNC(=O)NC3CCCCC3)OC2=O)cc1 +476817,COc1ccc(N2CC(CNC(=O)NC3CCCCC3)OC2=O)cc1,392.18271,[M+FA]-,20.0,val,COc1ccc(N2CC(CNC(=O)NC3CCCCC3)OC2=O)cc1 +476818,COc1ccc(N2CC(CNC(=O)NC3CCCCC3)OC2=O)cc1,392.18271,[M+FA]-,60.0,val,COc1ccc(N2CC(CNC(=O)NC3CCCCC3)OC2=O)cc1 +476819,COc1ccc(N2CC(CNC(=O)NC3CCCCC3)OC2=O)cc1,392.18271,[M+FA]-,15.0,val,COc1ccc(N2CC(CNC(=O)NC3CCCCC3)OC2=O)cc1 +476820,COc1ccc(N2CC(CNC(=O)NC3CCCCC3)OC2=O)cc1,392.18271,[M+FA]-,20.0,val,COc1ccc(N2CC(CNC(=O)NC3CCCCC3)OC2=O)cc1 +476821,CCOc1nn(CC)cc1C(=O)NCCc1ccc(OC)c(OC)c1,348.19178,[M+H]+,20.0,val,CCOc1nn(CC)cc1C(=O)NCCc1ccc(OC)c(OC)c1 +476822,CCOc1nn(CC)cc1C(=O)NCCc1ccc(OC)c(OC)c1,348.19178,[M+H]+,20.0,val,CCOc1nn(CC)cc1C(=O)NCCc1ccc(OC)c(OC)c1 +476823,CCOc1nn(CC)cc1C(=O)NCCc1ccc(OC)c(OC)c1,348.19178,[M+H]+,60.0,val,CCOc1nn(CC)cc1C(=O)NCCc1ccc(OC)c(OC)c1 +476824,CCOc1nn(CC)cc1C(=O)NCCc1ccc(OC)c(OC)c1,348.19178,[M+H]+,30.0,val,CCOc1nn(CC)cc1C(=O)NCCc1ccc(OC)c(OC)c1 +476825,CCOc1nn(CC)cc1C(=O)NCCc1ccc(OC)c(OC)c1,348.19178,[M+H]+,20.0,val,CCOc1nn(CC)cc1C(=O)NCCc1ccc(OC)c(OC)c1 +476826,CCOc1nn(CC)cc1C(=O)NCCc1ccc(OC)c(OC)c1,348.19178,[M+H]+,60.0,val,CCOc1nn(CC)cc1C(=O)NCCc1ccc(OC)c(OC)c1 +476827,CCOc1nn(CC)cc1C(=O)NCCc1ccc(OC)c(OC)c1,348.19178,[M+H]+,30.0,val,CCOc1nn(CC)cc1C(=O)NCCc1ccc(OC)c(OC)c1 +476828,CCOc1nn(CC)cc1C(=O)NCCc1ccc(OC)c(OC)c1,348.19178,[M+H]+,20.0,val,CCOc1nn(CC)cc1C(=O)NCCc1ccc(OC)c(OC)c1 +476829,COc1ccc(N2CC(CNC(=O)NC3CCCCC3)OC2=O)cc1,348.19178,[M+H]+,20.0,val,COc1ccc(N2CC(CNC(=O)NC3CCCCC3)OC2=O)cc1 +476830,COc1ccc(N2CC(CNC(=O)NC3CCCCC3)OC2=O)cc1,348.19178,[M+H]+,20.0,val,COc1ccc(N2CC(CNC(=O)NC3CCCCC3)OC2=O)cc1 +476831,COc1ccc(N2CC(CNC(=O)NC3CCCCC3)OC2=O)cc1,348.19178,[M+H]+,60.0,val,COc1ccc(N2CC(CNC(=O)NC3CCCCC3)OC2=O)cc1 +476832,COc1ccc(N2CC(CNC(=O)NC3CCCCC3)OC2=O)cc1,348.19178,[M+H]+,15.0,val,COc1ccc(N2CC(CNC(=O)NC3CCCCC3)OC2=O)cc1 +476833,COc1ccc(N2CC(CNC(=O)NC3CCCCC3)OC2=O)cc1,348.19178,[M+H]+,20.0,val,COc1ccc(N2CC(CNC(=O)NC3CCCCC3)OC2=O)cc1 +476834,CCOC(=O)N/N=C1/CCN(Cc2ccccc2)CC1C(=O)OCC,348.19178,[M+H]+,20.0,val,CCOC(=O)N/N=C1/CCN(Cc2ccccc2)CC1C(=O)OCC +476835,CCOC(=O)N/N=C1/CCN(Cc2ccccc2)CC1C(=O)OCC,348.19178,[M+H]+,20.0,val,CCOC(=O)N/N=C1/CCN(Cc2ccccc2)CC1C(=O)OCC +476836,CCOC(=O)N/N=C1/CCN(Cc2ccccc2)CC1C(=O)OCC,348.19178,[M+H]+,15.0,val,CCOC(=O)N/N=C1/CCN(Cc2ccccc2)CC1C(=O)OCC +476837,CCOC(=O)N/N=C1/CCN(Cc2ccccc2)CC1C(=O)OCC,348.19178,[M+H]+,60.0,val,CCOC(=O)N/N=C1/CCN(Cc2ccccc2)CC1C(=O)OCC +476838,CCOC(=O)N/N=C1/CCN(Cc2ccccc2)CC1C(=O)OCC,348.19178,[M+H]+,30.0,val,CCOC(=O)N/N=C1/CCN(Cc2ccccc2)CC1C(=O)OCC +476839,CCOC(=O)N/N=C1/CCN(Cc2ccccc2)CC1C(=O)OCC,348.19178,[M+H]+,20.0,val,CCOC(=O)N/N=C1/CCN(Cc2ccccc2)CC1C(=O)OCC +476840,CCOC(=O)N/N=C1/CCN(Cc2ccccc2)CC1C(=O)OCC,348.19178,[M+H]+,20.0,val,CCOC(=O)N/N=C1/CCN(Cc2ccccc2)CC1C(=O)OCC +476841,CCOC(=O)N/N=C1/CCN(Cc2ccccc2)CC1C(=O)OCC,348.19178,[M+H]+,60.0,val,CCOC(=O)N/N=C1/CCN(Cc2ccccc2)CC1C(=O)OCC +476842,CCCCCn1c(=O)[nH]c2cc(C(=O)NCCCOC)ccc2c1=O,348.19178,[M+H]+,20.0,val,CCCCCn1c(=O)[nH]c2cc(C(=O)NCCCOC)ccc2c1=O +476843,CCCCCn1c(=O)[nH]c2cc(C(=O)NCCCOC)ccc2c1=O,348.19178,[M+H]+,20.0,val,CCCCCn1c(=O)[nH]c2cc(C(=O)NCCCOC)ccc2c1=O +476844,CCCCCn1c(=O)[nH]c2cc(C(=O)NCCCOC)ccc2c1=O,348.19178,[M+H]+,15.0,val,CCCCCn1c(=O)[nH]c2cc(C(=O)NCCCOC)ccc2c1=O +476845,CCCCCn1c(=O)[nH]c2cc(C(=O)NCCCOC)ccc2c1=O,348.19178,[M+H]+,60.0,val,CCCCCn1c(=O)[nH]c2cc(C(=O)NCCCOC)ccc2c1=O +476846,CCCCCn1c(=O)[nH]c2cc(C(=O)NCCCOC)ccc2c1=O,348.19178,[M+H]+,30.0,val,CCCCCn1c(=O)[nH]c2cc(C(=O)NCCCOC)ccc2c1=O +476847,CCCCCn1c(=O)[nH]c2cc(C(=O)NCCCOC)ccc2c1=O,348.19178,[M+H]+,20.0,val,CCCCCn1c(=O)[nH]c2cc(C(=O)NCCCOC)ccc2c1=O +476848,CCCCCn1c(=O)[nH]c2cc(C(=O)NCCCOC)ccc2c1=O,348.19178,[M+H]+,60.0,val,CCCCCn1c(=O)[nH]c2cc(C(=O)NCCCOC)ccc2c1=O +476849,CCCCCn1c(=O)[nH]c2cc(C(=O)NCCCOC)ccc2c1=O,348.19178,[M+H]+,20.0,val,CCCCCn1c(=O)[nH]c2cc(C(=O)NCCCOC)ccc2c1=O +476850,CN(C)C(=O)N1CCC(CNC(=O)c2cccc3c2OCCO3)CC1,348.19178,[M+H]+,20.0,val,CN(C)C(=O)N1CCC(CNC(=O)c2cccc3c2OCCO3)CC1 +476851,CN(C)C(=O)N1CCC(CNC(=O)c2cccc3c2OCCO3)CC1,348.19178,[M+H]+,20.0,val,CN(C)C(=O)N1CCC(CNC(=O)c2cccc3c2OCCO3)CC1 +476852,CN(C)C(=O)N1CCC(CNC(=O)c2cccc3c2OCCO3)CC1,348.19178,[M+H]+,60.0,val,CN(C)C(=O)N1CCC(CNC(=O)c2cccc3c2OCCO3)CC1 +476853,CN(C)C(=O)N1CCC(CNC(=O)c2cccc3c2OCCO3)CC1,348.19178,[M+H]+,30.0,val,CN(C)C(=O)N1CCC(CNC(=O)c2cccc3c2OCCO3)CC1 +476854,CN(C)C(=O)N1CCC(CNC(=O)c2cccc3c2OCCO3)CC1,348.19178,[M+H]+,20.0,val,CN(C)C(=O)N1CCC(CNC(=O)c2cccc3c2OCCO3)CC1 +476855,CN(C)C(=O)N1CCC(CNC(=O)c2cccc3c2OCCO3)CC1,348.19178,[M+H]+,20.0,val,CN(C)C(=O)N1CCC(CNC(=O)c2cccc3c2OCCO3)CC1 +476856,CN(C)C(=O)N1CCC(CNC(=O)c2cccc3c2OCCO3)CC1,348.19178,[M+H]+,30.0,val,CN(C)C(=O)N1CCC(CNC(=O)c2cccc3c2OCCO3)CC1 +476857,CN(C)C(=O)N1CCC(CNC(=O)c2cccc3c2OCCO3)CC1,348.19178,[M+H]+,60.0,val,CN(C)C(=O)N1CCC(CNC(=O)c2cccc3c2OCCO3)CC1 +476858,CN(C)C(=O)N1CCC(CNC(=O)c2cccc3c2OCCO3)CC1,370.17372,[M+Na]+,20.0,val,CN(C)C(=O)N1CCC(CNC(=O)c2cccc3c2OCCO3)CC1 +476859,CN(C)C(=O)N1CCC(CNC(=O)c2cccc3c2OCCO3)CC1,370.17372,[M+Na]+,20.0,val,CN(C)C(=O)N1CCC(CNC(=O)c2cccc3c2OCCO3)CC1 +476860,CN(C)C(=O)N1CCC(CNC(=O)c2cccc3c2OCCO3)CC1,370.17372,[M+Na]+,45.0,val,CN(C)C(=O)N1CCC(CNC(=O)c2cccc3c2OCCO3)CC1 +476861,CN(C)C(=O)N1CCC(CNC(=O)c2cccc3c2OCCO3)CC1,370.17372,[M+Na]+,60.0,val,CN(C)C(=O)N1CCC(CNC(=O)c2cccc3c2OCCO3)CC1 +476862,CN(C)C(=O)N1CCC(CNC(=O)c2cccc3c2OCCO3)CC1,370.17372,[M+Na]+,20.0,val,CN(C)C(=O)N1CCC(CNC(=O)c2cccc3c2OCCO3)CC1 +476863,CCOC(=O)N1CCC(NC(=O)c2ccnc(OCC3CC3)c2)CC1,348.19178,[M+H]+,20.0,val,CCOC(=O)N1CCC(NC(=O)c2ccnc(OCC3CC3)c2)CC1 +476864,CCOC(=O)N1CCC(NC(=O)c2ccnc(OCC3CC3)c2)CC1,348.19178,[M+H]+,20.0,val,CCOC(=O)N1CCC(NC(=O)c2ccnc(OCC3CC3)c2)CC1 +476865,CCOC(=O)N1CCC(NC(=O)c2ccnc(OCC3CC3)c2)CC1,348.19178,[M+H]+,60.0,val,CCOC(=O)N1CCC(NC(=O)c2ccnc(OCC3CC3)c2)CC1 +476866,CCOC(=O)N1CCC(NC(=O)c2ccnc(OCC3CC3)c2)CC1,348.19178,[M+H]+,30.0,val,CCOC(=O)N1CCC(NC(=O)c2ccnc(OCC3CC3)c2)CC1 +476867,CCOC(=O)N1CCC(NC(=O)c2ccnc(OCC3CC3)c2)CC1,348.19178,[M+H]+,20.0,val,CCOC(=O)N1CCC(NC(=O)c2ccnc(OCC3CC3)c2)CC1 +476868,CCOC(=O)N1CCC(NC(=O)c2ccnc(OCC3CC3)c2)CC1,348.19178,[M+H]+,20.0,val,CCOC(=O)N1CCC(NC(=O)c2ccnc(OCC3CC3)c2)CC1 +476869,CCOC(=O)N1CCC(NC(=O)c2ccnc(OCC3CC3)c2)CC1,348.19178,[M+H]+,60.0,val,CCOC(=O)N1CCC(NC(=O)c2ccnc(OCC3CC3)c2)CC1 +476870,CC(C)(C)OC(=O)N1CCCC1C(=O)N1CC(Oc2cccnc2)C1,348.19178,[M+H]+,20.0,val,CC(C)(C)OC(=O)N1CCCC1C(=O)N1CC(Oc2cccnc2)C1 +476871,CC(C)(C)OC(=O)N1CCCC1C(=O)N1CC(Oc2cccnc2)C1,348.19178,[M+H]+,20.0,val,CC(C)(C)OC(=O)N1CCCC1C(=O)N1CC(Oc2cccnc2)C1 +476872,CC(C)(C)OC(=O)N1CCCC1C(=O)N1CC(Oc2cccnc2)C1,348.19178,[M+H]+,60.0,val,CC(C)(C)OC(=O)N1CCCC1C(=O)N1CC(Oc2cccnc2)C1 +476873,CC(C)(C)OC(=O)N1CCCC1C(=O)N1CC(Oc2cccnc2)C1,348.19178,[M+H]+,15.0,val,CC(C)(C)OC(=O)N1CCCC1C(=O)N1CC(Oc2cccnc2)C1 +476874,CC(C)(C)OC(=O)N1CCCC1C(=O)N1CC(Oc2cccnc2)C1,348.19178,[M+H]+,20.0,val,CC(C)(C)OC(=O)N1CCCC1C(=O)N1CC(Oc2cccnc2)C1 +476875,CCOC(=O)N1CCC(NC(=O)c2c3CCCn3c(=O)cc2OC)CC1,364.1867,[M+H]+,20.0,val,CCOC(=O)N1CCC(NC(=O)c2c(OC)cc(=O)n3c2CCC3)CC1 +476876,CCOC(=O)N1CCC(NC(=O)c2c3CCCn3c(=O)cc2OC)CC1,364.1867,[M+H]+,20.0,val,CCOC(=O)N1CCC(NC(=O)c2c(OC)cc(=O)n3c2CCC3)CC1 +476877,CCOC(=O)N1CCC(NC(=O)c2c3CCCn3c(=O)cc2OC)CC1,364.1867,[M+H]+,60.0,val,CCOC(=O)N1CCC(NC(=O)c2c(OC)cc(=O)n3c2CCC3)CC1 +476878,CCOC(=O)N1CCC(NC(=O)c2c3CCCn3c(=O)cc2OC)CC1,364.1867,[M+H]+,30.0,val,CCOC(=O)N1CCC(NC(=O)c2c(OC)cc(=O)n3c2CCC3)CC1 +476879,CCOC(=O)N1CCC(NC(=O)c2c3CCCn3c(=O)cc2OC)CC1,364.1867,[M+H]+,20.0,val,CCOC(=O)N1CCC(NC(=O)c2c(OC)cc(=O)n3c2CCC3)CC1 +476880,CCOC(=O)N1CCC(NC(=O)c2c3CCCn3c(=O)cc2OC)CC1,364.1867,[M+H]+,60.0,val,CCOC(=O)N1CCC(NC(=O)c2c(OC)cc(=O)n3c2CCC3)CC1 +476881,CCOC(=O)N1CCC(NC(=O)c2c3CCCn3c(=O)cc2OC)CC1,364.1867,[M+H]+,30.0,val,CCOC(=O)N1CCC(NC(=O)c2c(OC)cc(=O)n3c2CCC3)CC1 +476882,CCOC(=O)N1CCC(NC(=O)c2c3CCCn3c(=O)cc2OC)CC1,364.1867,[M+H]+,20.0,val,CCOC(=O)N1CCC(NC(=O)c2c(OC)cc(=O)n3c2CCC3)CC1 +476883,CC1(CCN2CCCCC2)C(=O)CCc2ccccc21,272.20089,[M+H]+,20.0,val,CC1(CCN2CCCCC2)C(=O)CCc2ccccc21 +476884,CC1(CCN2CCCCC2)C(=O)CCc2ccccc21,272.20089,[M+H]+,20.0,val,CC1(CCN2CCCCC2)C(=O)CCc2ccccc21 +476885,CC1(CCN2CCCCC2)C(=O)CCc2ccccc21,272.20089,[M+H]+,60.0,val,CC1(CCN2CCCCC2)C(=O)CCc2ccccc21 +476886,CC1(CCN2CCCCC2)C(=O)CCc2ccccc21,272.20089,[M+H]+,30.0,val,CC1(CCN2CCCCC2)C(=O)CCc2ccccc21 +476887,CC1(CCN2CCCCC2)C(=O)CCc2ccccc21,272.20089,[M+H]+,20.0,val,CC1(CCN2CCCCC2)C(=O)CCc2ccccc21 +476888,CCCCCCCCCc1cc(=O)c2ccccc2[nH]1,270.18634,[M-H]-,20.0,val,CCCCCCCCCc1cc(=O)c2ccccc2[nH]1 +476889,CCCCCCCCCc1cc(=O)c2ccccc2[nH]1,270.18634,[M-H]-,20.0,val,CCCCCCCCCc1cc(=O)c2ccccc2[nH]1 +476890,CCCCCCCCCc1cc(=O)c2ccccc2[nH]1,270.18634,[M-H]-,60.0,val,CCCCCCCCCc1cc(=O)c2ccccc2[nH]1 +476891,CCCCCCCCCc1cc(=O)c2ccccc2[nH]1,270.18634,[M-H]-,20.0,val,CCCCCCCCCc1cc(=O)c2ccccc2[nH]1 +476892,CCCCCCCCCc1cc(=O)c2ccccc2[nH]1,270.18634,[M-H]-,20.0,val,CCCCCCCCCc1cc(=O)c2ccccc2[nH]1 +476893,CCCCCCCCCc1cc(=O)c2ccccc2[nH]1,270.18634,[M-H]-,60.0,val,CCCCCCCCCc1cc(=O)c2ccccc2[nH]1 +476894,CCCCCCCCCc1cc(=O)c2ccccc2[nH]1,272.20089,[M+H]+,20.0,val,CCCCCCCCCc1cc(=O)c2ccccc2[nH]1 +476895,CCCCCCCCCc1cc(=O)c2ccccc2[nH]1,272.20089,[M+H]+,20.0,val,CCCCCCCCCc1cc(=O)c2ccccc2[nH]1 +476896,CCCCCCCCCc1cc(=O)c2ccccc2[nH]1,272.20089,[M+H]+,60.0,val,CCCCCCCCCc1cc(=O)c2ccccc2[nH]1 +476897,CCCCCCCCCc1cc(=O)c2ccccc2[nH]1,272.20089,[M+H]+,20.0,val,CCCCCCCCCc1cc(=O)c2ccccc2[nH]1 +476898,CCCCCCCCCc1cc(=O)c2ccccc2[nH]1,272.20089,[M+H]+,60.0,val,CCCCCCCCCc1cc(=O)c2ccccc2[nH]1 +476899,CCCCCCCCCc1cc(=O)c2ccccc2[nH]1,272.20089,[M+H]+,20.0,val,CCCCCCCCCc1cc(=O)c2ccccc2[nH]1 +476900,O=C(C1CCCOC1)N1CCC(OCc2ccccc2)CC1,304.19072,[M+H]+,20.0,val,O=C(C1CCCOC1)N1CCC(OCc2ccccc2)CC1 +476901,O=C(C1CCCOC1)N1CCC(OCc2ccccc2)CC1,304.19072,[M+H]+,20.0,val,O=C(C1CCCOC1)N1CCC(OCc2ccccc2)CC1 +476902,O=C(C1CCCOC1)N1CCC(OCc2ccccc2)CC1,304.19072,[M+H]+,30.0,val,O=C(C1CCCOC1)N1CCC(OCc2ccccc2)CC1 +476903,O=C(C1CCCOC1)N1CCC(OCc2ccccc2)CC1,304.19072,[M+H]+,60.0,val,O=C(C1CCCOC1)N1CCC(OCc2ccccc2)CC1 +476904,O=C(C1CCCOC1)N1CCC(OCc2ccccc2)CC1,304.19072,[M+H]+,15.0,val,O=C(C1CCCOC1)N1CCC(OCc2ccccc2)CC1 +476905,O=C(C1CCCOC1)N1CCC(OCc2ccccc2)CC1,304.19072,[M+H]+,20.0,val,O=C(C1CCCOC1)N1CCC(OCc2ccccc2)CC1 +476906,O=C(C1CCCOC1)N1CCC(OCc2ccccc2)CC1,304.19072,[M+H]+,60.0,val,O=C(C1CCCOC1)N1CCC(OCc2ccccc2)CC1 +476907,O=C(C1CCCOC1)N1CCC(OCc2ccccc2)CC1,304.19072,[M+H]+,20.0,val,O=C(C1CCCOC1)N1CCC(OCc2ccccc2)CC1 +476908,COc1ccc([C@@H]2C[C@H]2C(=O)N2CC[C@H](C)O[C@H](C)C2)cc1,304.19072,[M+H]+,20.0,val,COc1ccc([C@@H]2C[C@H]2C(=O)N2CC[C@H](C)O[C@H](C)C2)cc1 +476909,COc1ccc([C@@H]2C[C@H]2C(=O)N2CC[C@H](C)O[C@H](C)C2)cc1,304.19072,[M+H]+,20.0,val,COc1ccc([C@@H]2C[C@H]2C(=O)N2CC[C@H](C)O[C@H](C)C2)cc1 +476910,COc1ccc([C@@H]2C[C@H]2C(=O)N2CC[C@H](C)O[C@H](C)C2)cc1,304.19072,[M+H]+,60.0,val,COc1ccc([C@@H]2C[C@H]2C(=O)N2CC[C@H](C)O[C@H](C)C2)cc1 +476911,COc1ccc([C@@H]2C[C@H]2C(=O)N2CC[C@H](C)O[C@H](C)C2)cc1,304.19072,[M+H]+,30.0,val,COc1ccc([C@@H]2C[C@H]2C(=O)N2CC[C@H](C)O[C@H](C)C2)cc1 +476912,COc1ccc([C@@H]2C[C@H]2C(=O)N2CC[C@H](C)O[C@H](C)C2)cc1,304.19072,[M+H]+,20.0,val,COc1ccc([C@@H]2C[C@H]2C(=O)N2CC[C@H](C)O[C@H](C)C2)cc1 +476913,COc1ccc([C@@H]2C[C@H]2C(=O)N2CC[C@H](C)O[C@H](C)C2)cc1,304.19072,[M+H]+,60.0,val,COc1ccc([C@@H]2C[C@H]2C(=O)N2CC[C@H](C)O[C@H](C)C2)cc1 +476914,COc1ccc([C@@H]2C[C@H]2C(=O)N2CC[C@H](C)O[C@H](C)C2)cc1,304.19072,[M+H]+,30.0,val,COc1ccc([C@@H]2C[C@H]2C(=O)N2CC[C@H](C)O[C@H](C)C2)cc1 +476915,COc1ccc([C@@H]2C[C@H]2C(=O)N2CC[C@H](C)O[C@H](C)C2)cc1,304.19072,[M+H]+,20.0,val,COc1ccc([C@@H]2C[C@H]2C(=O)N2CC[C@H](C)O[C@H](C)C2)cc1 +476916,O=C(OCCN1CCOCC1)C1(c2ccccc2)CCCC1,304.19072,[M+H]+,20.0,val,O=C(OCCN1CCOCC1)C1(c2ccccc2)CCCC1 +476917,O=C(OCCN1CCOCC1)C1(c2ccccc2)CCCC1,304.19072,[M+H]+,20.0,val,O=C(OCCN1CCOCC1)C1(c2ccccc2)CCCC1 +476918,O=C(OCCN1CCOCC1)C1(c2ccccc2)CCCC1,304.19072,[M+H]+,60.0,val,O=C(OCCN1CCOCC1)C1(c2ccccc2)CCCC1 +476919,O=C(OCCN1CCOCC1)C1(c2ccccc2)CCCC1,304.19072,[M+H]+,30.0,val,O=C(OCCN1CCOCC1)C1(c2ccccc2)CCCC1 +476920,O=C(OCCN1CCOCC1)C1(c2ccccc2)CCCC1,304.19072,[M+H]+,20.0,val,O=C(OCCN1CCOCC1)C1(c2ccccc2)CCCC1 +476921,O=C(OCCN1CCOCC1)C1(c2ccccc2)CCCC1,304.19072,[M+H]+,60.0,val,O=C(OCCN1CCOCC1)C1(c2ccccc2)CCCC1 +476922,O=C(OCCN1CCOCC1)C1(c2ccccc2)CCCC1,304.19072,[M+H]+,30.0,val,O=C(OCCN1CCOCC1)C1(c2ccccc2)CCCC1 +476923,O=C(OCCN1CCOCC1)C1(c2ccccc2)CCCC1,304.19072,[M+H]+,20.0,val,O=C(OCCN1CCOCC1)C1(c2ccccc2)CCCC1 +476924,CC(CCc1ccccc1)NC(=O)C1CCCCC1C(=O)O,302.17617,[M-H]-,20.0,val,CC(CCc1ccccc1)NC(=O)C1CCCCC1C(=O)O +476925,CC(CCc1ccccc1)NC(=O)C1CCCCC1C(=O)O,302.17617,[M-H]-,20.0,val,CC(CCc1ccccc1)NC(=O)C1CCCCC1C(=O)O +476926,CC(CCc1ccccc1)NC(=O)C1CCCCC1C(=O)O,302.17617,[M-H]-,60.0,val,CC(CCc1ccccc1)NC(=O)C1CCCCC1C(=O)O +476927,CC(CCc1ccccc1)NC(=O)C1CCCCC1C(=O)O,302.17617,[M-H]-,30.0,val,CC(CCc1ccccc1)NC(=O)C1CCCCC1C(=O)O +476928,CC(CCc1ccccc1)NC(=O)C1CCCCC1C(=O)O,302.17617,[M-H]-,20.0,val,CC(CCc1ccccc1)NC(=O)C1CCCCC1C(=O)O +476929,CC(CCc1ccccc1)NC(=O)C1CCCCC1C(=O)O,302.17617,[M-H]-,30.0,val,CC(CCc1ccccc1)NC(=O)C1CCCCC1C(=O)O +476930,CC(CCc1ccccc1)NC(=O)C1CCCCC1C(=O)O,302.17617,[M-H]-,20.0,val,CC(CCc1ccccc1)NC(=O)C1CCCCC1C(=O)O +476931,CC(CCc1ccccc1)NC(=O)C1CCCCC1C(=O)O,302.17617,[M-H]-,60.0,val,CC(CCc1ccccc1)NC(=O)C1CCCCC1C(=O)O +476932,CCCCC(=O)Nc1ccc(C(=O)OC2CCCCC2)cc1,302.17617,[M-H]-,20.0,val,CCCCC(=O)Nc1ccc(C(=O)OC2CCCCC2)cc1 +476933,CCCCC(=O)Nc1ccc(C(=O)OC2CCCCC2)cc1,302.17617,[M-H]-,20.0,val,CCCCC(=O)Nc1ccc(C(=O)OC2CCCCC2)cc1 +476934,CCCCC(=O)Nc1ccc(C(=O)OC2CCCCC2)cc1,302.17617,[M-H]-,60.0,val,CCCCC(=O)Nc1ccc(C(=O)OC2CCCCC2)cc1 +476935,CCCCC(=O)Nc1ccc(C(=O)OC2CCCCC2)cc1,302.17617,[M-H]-,20.0,val,CCCCC(=O)Nc1ccc(C(=O)OC2CCCCC2)cc1 +476936,CCCCC(=O)Nc1ccc(C(=O)OC2CCCCC2)cc1,302.17617,[M-H]-,60.0,val,CCCCC(=O)Nc1ccc(C(=O)OC2CCCCC2)cc1 +476937,CCCCC(=O)Nc1ccc(C(=O)OC2CCCCC2)cc1,302.17617,[M-H]-,20.0,val,CCCCC(=O)Nc1ccc(C(=O)OC2CCCCC2)cc1 +476938,CCCCC(=O)Nc1ccc(C(=O)OC2CCCCC2)cc1,348.18165,[M+FA]-,15.0,val,CCCCC(=O)Nc1ccc(C(=O)OC2CCCCC2)cc1 +476939,CCCCC(=O)Nc1ccc(C(=O)OC2CCCCC2)cc1,348.18165,[M+FA]-,15.0,val,CCCCC(=O)Nc1ccc(C(=O)OC2CCCCC2)cc1 +476940,CCCCC(=O)Nc1ccc(C(=O)OC2CCCCC2)cc1,348.18165,[M+FA]-,20.0,val,CCCCC(=O)Nc1ccc(C(=O)OC2CCCCC2)cc1 +476941,CCCCC(=O)Nc1ccc(C(=O)OC2CCCCC2)cc1,348.18165,[M+FA]-,60.0,val,CCCCC(=O)Nc1ccc(C(=O)OC2CCCCC2)cc1 +476942,CCCCC(=O)Nc1ccc(C(=O)OC2CCCCC2)cc1,348.18165,[M+FA]-,15.0,val,CCCCC(=O)Nc1ccc(C(=O)OC2CCCCC2)cc1 +476943,CCOC(=O)c1ccc(NC(=O)CCC2CCCCC2)cc1,302.17617,[M-H]-,20.0,val,CCOC(=O)c1ccc(NC(=O)CCC2CCCCC2)cc1 +476944,CCOC(=O)c1ccc(NC(=O)CCC2CCCCC2)cc1,302.17617,[M-H]-,20.0,val,CCOC(=O)c1ccc(NC(=O)CCC2CCCCC2)cc1 +476945,CCOC(=O)c1ccc(NC(=O)CCC2CCCCC2)cc1,302.17617,[M-H]-,60.0,val,CCOC(=O)c1ccc(NC(=O)CCC2CCCCC2)cc1 +476946,CCOC(=O)c1ccc(NC(=O)CCC2CCCCC2)cc1,302.17617,[M-H]-,20.0,val,CCOC(=O)c1ccc(NC(=O)CCC2CCCCC2)cc1 +476947,CCOC(=O)c1ccc(NC(=O)CCC2CCCCC2)cc1,302.17617,[M-H]-,60.0,val,CCOC(=O)c1ccc(NC(=O)CCC2CCCCC2)cc1 +476948,CCOC(=O)c1ccc(NC(=O)CCC2CCCCC2)cc1,302.17617,[M-H]-,20.0,val,CCOC(=O)c1ccc(NC(=O)CCC2CCCCC2)cc1 +476949,CCOC(=O)c1ccc(NC(=O)CCC2CCCCC2)cc1,348.18165,[M+FA]-,20.0,val,CCOC(=O)c1ccc(NC(=O)CCC2CCCCC2)cc1 +476950,CCOC(=O)c1ccc(NC(=O)CCC2CCCCC2)cc1,348.18165,[M+FA]-,20.0,val,CCOC(=O)c1ccc(NC(=O)CCC2CCCCC2)cc1 +476951,CCOC(=O)c1ccc(NC(=O)CCC2CCCCC2)cc1,348.18165,[M+FA]-,60.0,val,CCOC(=O)c1ccc(NC(=O)CCC2CCCCC2)cc1 +476952,CCOC(=O)c1ccc(NC(=O)CCC2CCCCC2)cc1,348.18165,[M+FA]-,15.0,val,CCOC(=O)c1ccc(NC(=O)CCC2CCCCC2)cc1 +476953,CCOC(=O)c1ccc(NC(=O)CCC2CCCCC2)cc1,348.18165,[M+FA]-,20.0,val,CCOC(=O)c1ccc(NC(=O)CCC2CCCCC2)cc1 +476954,Cc1ccc(NC(=O)C2CCC(C)(C(=O)O)C2(C)C)cc1C,302.17617,[M-H]-,20.0,val,Cc1ccc(NC(=O)C2CCC(C)(C(=O)O)C2(C)C)cc1C +476955,Cc1ccc(NC(=O)C2CCC(C)(C(=O)O)C2(C)C)cc1C,302.17617,[M-H]-,20.0,val,Cc1ccc(NC(=O)C2CCC(C)(C(=O)O)C2(C)C)cc1C +476956,Cc1ccc(NC(=O)C2CCC(C)(C(=O)O)C2(C)C)cc1C,302.17617,[M-H]-,45.0,val,Cc1ccc(NC(=O)C2CCC(C)(C(=O)O)C2(C)C)cc1C +476957,Cc1ccc(NC(=O)C2CCC(C)(C(=O)O)C2(C)C)cc1C,302.17617,[M-H]-,60.0,val,Cc1ccc(NC(=O)C2CCC(C)(C(=O)O)C2(C)C)cc1C +476958,Cc1ccc(NC(=O)C2CCC(C)(C(=O)O)C2(C)C)cc1C,302.17617,[M-H]-,20.0,val,Cc1ccc(NC(=O)C2CCC(C)(C(=O)O)C2(C)C)cc1C +476959,Cc1ccc(NC(=O)C2CCC(C)(C(=O)O)C2(C)C)cc1C,302.17617,[M-H]-,45.0,val,Cc1ccc(NC(=O)C2CCC(C)(C(=O)O)C2(C)C)cc1C +476960,Cc1ccc(NC(=O)C2CCC(C)(C(=O)O)C2(C)C)cc1C,302.17617,[M-H]-,20.0,val,Cc1ccc(NC(=O)C2CCC(C)(C(=O)O)C2(C)C)cc1C +476961,Cc1ccc(NC(=O)C2CCC(C)(C(=O)O)C2(C)C)cc1C,302.17617,[M-H]-,60.0,val,Cc1ccc(NC(=O)C2CCC(C)(C(=O)O)C2(C)C)cc1C +476962,CC(=O)OC(C)(C)C(=O)N1CCCCC(c2ccccc2)C1,304.19072,[M+H]+,20.0,val,CC(=O)OC(C)(C)C(=O)N1CCCCC(c2ccccc2)C1 +476963,CC(=O)OC(C)(C)C(=O)N1CCCCC(c2ccccc2)C1,304.19072,[M+H]+,20.0,val,CC(=O)OC(C)(C)C(=O)N1CCCCC(c2ccccc2)C1 +476964,CC(=O)OC(C)(C)C(=O)N1CCCCC(c2ccccc2)C1,304.19072,[M+H]+,60.0,val,CC(=O)OC(C)(C)C(=O)N1CCCCC(c2ccccc2)C1 +476965,CC(=O)OC(C)(C)C(=O)N1CCCCC(c2ccccc2)C1,304.19072,[M+H]+,15.0,val,CC(=O)OC(C)(C)C(=O)N1CCCCC(c2ccccc2)C1 +476966,CC(=O)OC(C)(C)C(=O)N1CCCCC(c2ccccc2)C1,304.19072,[M+H]+,20.0,val,CC(=O)OC(C)(C)C(=O)N1CCCCC(c2ccccc2)C1 +476967,CCCCC(=O)Nc1ccc(C(=O)OC2CCCCC2)cc1,304.19072,[M+H]+,20.0,val,CCCCC(=O)Nc1ccc(C(=O)OC2CCCCC2)cc1 +476968,CCCCC(=O)Nc1ccc(C(=O)OC2CCCCC2)cc1,304.19072,[M+H]+,20.0,val,CCCCC(=O)Nc1ccc(C(=O)OC2CCCCC2)cc1 +476969,CCCCC(=O)Nc1ccc(C(=O)OC2CCCCC2)cc1,304.19072,[M+H]+,60.0,val,CCCCC(=O)Nc1ccc(C(=O)OC2CCCCC2)cc1 +476970,CCCCC(=O)Nc1ccc(C(=O)OC2CCCCC2)cc1,304.19072,[M+H]+,30.0,val,CCCCC(=O)Nc1ccc(C(=O)OC2CCCCC2)cc1 +476971,CCCCC(=O)Nc1ccc(C(=O)OC2CCCCC2)cc1,304.19072,[M+H]+,20.0,val,CCCCC(=O)Nc1ccc(C(=O)OC2CCCCC2)cc1 +476972,COc1ccc(C2(C(=O)N3CCCCC3)CCOCC2)cc1,304.19072,[M+H]+,20.0,val,COc1ccc(C2(C(=O)N3CCCCC3)CCOCC2)cc1 +476973,COc1ccc(C2(C(=O)N3CCCCC3)CCOCC2)cc1,304.19072,[M+H]+,20.0,val,COc1ccc(C2(C(=O)N3CCCCC3)CCOCC2)cc1 +476974,COc1ccc(C2(C(=O)N3CCCCC3)CCOCC2)cc1,304.19072,[M+H]+,60.0,val,COc1ccc(C2(C(=O)N3CCCCC3)CCOCC2)cc1 +476975,COc1ccc(C2(C(=O)N3CCCCC3)CCOCC2)cc1,304.19072,[M+H]+,30.0,val,COc1ccc(C2(C(=O)N3CCCCC3)CCOCC2)cc1 +476976,COc1ccc(C2(C(=O)N3CCCCC3)CCOCC2)cc1,304.19072,[M+H]+,20.0,val,COc1ccc(C2(C(=O)N3CCCCC3)CCOCC2)cc1 +476977,COc1ccc(C2(C(=O)N3CCCCC3)CCOCC2)cc1,304.19072,[M+H]+,30.0,val,COc1ccc(C2(C(=O)N3CCCCC3)CCOCC2)cc1 +476978,COc1ccc(C2(C(=O)N3CCCCC3)CCOCC2)cc1,304.19072,[M+H]+,60.0,val,COc1ccc(C2(C(=O)N3CCCCC3)CCOCC2)cc1 +476979,COc1ccc(C2(C(=O)N3CCCCC3)CCOCC2)cc1,304.19072,[M+H]+,20.0,val,COc1ccc(C2(C(=O)N3CCCCC3)CCOCC2)cc1 +476980,CC(CCc1ccccc1)NC(=O)C1CCCCC1C(=O)O,286.18016,[M+H-H2O]+,20.0,val,CC(CCc1ccccc1)NC(=O)C1CCCCC1C(=O)O +476981,CC(CCc1ccccc1)NC(=O)C1CCCCC1C(=O)O,286.18016,[M+H-H2O]+,20.0,val,CC(CCc1ccccc1)NC(=O)C1CCCCC1C(=O)O +476982,CC(CCc1ccccc1)NC(=O)C1CCCCC1C(=O)O,286.18016,[M+H-H2O]+,60.0,val,CC(CCc1ccccc1)NC(=O)C1CCCCC1C(=O)O +476983,CC(CCc1ccccc1)NC(=O)C1CCCCC1C(=O)O,286.18016,[M+H-H2O]+,30.0,val,CC(CCc1ccccc1)NC(=O)C1CCCCC1C(=O)O +476984,CC(CCc1ccccc1)NC(=O)C1CCCCC1C(=O)O,286.18016,[M+H-H2O]+,20.0,val,CC(CCc1ccccc1)NC(=O)C1CCCCC1C(=O)O +476985,CC(CCc1ccccc1)NC(=O)C1CCCCC1C(=O)O,304.19072,[M+H]+,20.0,val,CC(CCc1ccccc1)NC(=O)C1CCCCC1C(=O)O +476986,CC(CCc1ccccc1)NC(=O)C1CCCCC1C(=O)O,304.19072,[M+H]+,20.0,val,CC(CCc1ccccc1)NC(=O)C1CCCCC1C(=O)O +476987,CC(CCc1ccccc1)NC(=O)C1CCCCC1C(=O)O,304.19072,[M+H]+,60.0,val,CC(CCc1ccccc1)NC(=O)C1CCCCC1C(=O)O +476988,CC(CCc1ccccc1)NC(=O)C1CCCCC1C(=O)O,304.19072,[M+H]+,15.0,val,CC(CCc1ccccc1)NC(=O)C1CCCCC1C(=O)O +476989,CC(CCc1ccccc1)NC(=O)C1CCCCC1C(=O)O,304.19072,[M+H]+,20.0,val,CC(CCc1ccccc1)NC(=O)C1CCCCC1C(=O)O +476990,CCOC(=O)c1ccccc1NC(=O)CCC1CCCCC1,304.19072,[M+H]+,15.0,val,CCOC(=O)c1ccccc1NC(=O)CCC1CCCCC1 +476991,CCOC(=O)c1ccccc1NC(=O)CCC1CCCCC1,304.19072,[M+H]+,15.0,val,CCOC(=O)c1ccccc1NC(=O)CCC1CCCCC1 +476992,CCOC(=O)c1ccccc1NC(=O)CCC1CCCCC1,304.19072,[M+H]+,20.0,val,CCOC(=O)c1ccccc1NC(=O)CCC1CCCCC1 +476993,CCOC(=O)c1ccccc1NC(=O)CCC1CCCCC1,304.19072,[M+H]+,60.0,val,CCOC(=O)c1ccccc1NC(=O)CCC1CCCCC1 +476994,CCOC(=O)c1ccccc1NC(=O)CCC1CCCCC1,304.19072,[M+H]+,15.0,val,CCOC(=O)c1ccccc1NC(=O)CCC1CCCCC1 +476995,CCOC(=O)c1ccccc1NC(=O)CCC1CCCCC1,326.17266,[M+Na]+,20.0,val,CCOC(=O)c1ccccc1NC(=O)CCC1CCCCC1 +476996,CCOC(=O)c1ccccc1NC(=O)CCC1CCCCC1,326.17266,[M+Na]+,20.0,val,CCOC(=O)c1ccccc1NC(=O)CCC1CCCCC1 +476997,CCOC(=O)c1ccccc1NC(=O)CCC1CCCCC1,326.17266,[M+Na]+,60.0,val,CCOC(=O)c1ccccc1NC(=O)CCC1CCCCC1 +476998,CCOC(=O)c1ccccc1NC(=O)CCC1CCCCC1,326.17266,[M+Na]+,20.0,val,CCOC(=O)c1ccccc1NC(=O)CCC1CCCCC1 +476999,CCOC(=O)c1ccccc1NC(=O)CCC1CCCCC1,326.17266,[M+Na]+,20.0,val,CCOC(=O)c1ccccc1NC(=O)CCC1CCCCC1 +477000,CCOC(=O)c1ccccc1NC(=O)CCC1CCCCC1,326.17266,[M+Na]+,60.0,val,CCOC(=O)c1ccccc1NC(=O)CCC1CCCCC1 +477001,Cc1ccc(C(C)C)c(OCC(O)CNCc2ccco2)c1,304.19072,[M+H]+,20.0,val,Cc1ccc(C(C)C)c(OCC(O)CNCc2ccco2)c1 +477002,Cc1ccc(C(C)C)c(OCC(O)CNCc2ccco2)c1,304.19072,[M+H]+,20.0,val,Cc1ccc(C(C)C)c(OCC(O)CNCc2ccco2)c1 +477003,Cc1ccc(C(C)C)c(OCC(O)CNCc2ccco2)c1,304.19072,[M+H]+,60.0,val,Cc1ccc(C(C)C)c(OCC(O)CNCc2ccco2)c1 +477004,Cc1ccc(C(C)C)c(OCC(O)CNCc2ccco2)c1,304.19072,[M+H]+,30.0,val,Cc1ccc(C(C)C)c(OCC(O)CNCc2ccco2)c1 +477005,Cc1ccc(C(C)C)c(OCC(O)CNCc2ccco2)c1,304.19072,[M+H]+,20.0,val,Cc1ccc(C(C)C)c(OCC(O)CNCc2ccco2)c1 +477006,Cc1ccc(C(C)C)c(OCC(O)CNCc2ccco2)c1,304.19072,[M+H]+,30.0,val,Cc1ccc(C(C)C)c(OCC(O)CNCc2ccco2)c1 +477007,Cc1ccc(C(C)C)c(OCC(O)CNCc2ccco2)c1,304.19072,[M+H]+,60.0,val,Cc1ccc(C(C)C)c(OCC(O)CNCc2ccco2)c1 +477008,Cc1ccc(C(C)C)c(OCC(O)CNCc2ccco2)c1,304.19072,[M+H]+,20.0,val,Cc1ccc(C(C)C)c(OCC(O)CNCc2ccco2)c1 +477009,CCOC(=O)c1ccc(NC(=O)CCC2CCCCC2)cc1,304.19072,[M+H]+,20.0,val,CCOC(=O)c1ccc(NC(=O)CCC2CCCCC2)cc1 +477010,CCOC(=O)c1ccc(NC(=O)CCC2CCCCC2)cc1,304.19072,[M+H]+,20.0,val,CCOC(=O)c1ccc(NC(=O)CCC2CCCCC2)cc1 +477011,CCOC(=O)c1ccc(NC(=O)CCC2CCCCC2)cc1,304.19072,[M+H]+,60.0,val,CCOC(=O)c1ccc(NC(=O)CCC2CCCCC2)cc1 +477012,CCOC(=O)c1ccc(NC(=O)CCC2CCCCC2)cc1,304.19072,[M+H]+,30.0,val,CCOC(=O)c1ccc(NC(=O)CCC2CCCCC2)cc1 +477013,CCOC(=O)c1ccc(NC(=O)CCC2CCCCC2)cc1,304.19072,[M+H]+,20.0,val,CCOC(=O)c1ccc(NC(=O)CCC2CCCCC2)cc1 +477014,CCOC(=O)c1ccc(NC(=O)CCC2CCCCC2)cc1,304.19072,[M+H]+,45.0,val,CCOC(=O)c1ccc(NC(=O)CCC2CCCCC2)cc1 +477015,CCOC(=O)c1ccc(NC(=O)CCC2CCCCC2)cc1,304.19072,[M+H]+,60.0,val,CCOC(=O)c1ccc(NC(=O)CCC2CCCCC2)cc1 +477016,CCOC(=O)c1ccc(NC(=O)CCC2CCCCC2)cc1,304.19072,[M+H]+,20.0,val,CCOC(=O)c1ccc(NC(=O)CCC2CCCCC2)cc1 +477017,COc1ccc(C2CCCCN(C(=O)C3CCOC3)C2)cc1,304.19072,[M+H]+,20.0,val,COc1ccc(C2CCCCN(C(=O)C3CCOC3)C2)cc1 +477018,COc1ccc(C2CCCCN(C(=O)C3CCOC3)C2)cc1,304.19072,[M+H]+,20.0,val,COc1ccc(C2CCCCN(C(=O)C3CCOC3)C2)cc1 +477019,COc1ccc(C2CCCCN(C(=O)C3CCOC3)C2)cc1,304.19072,[M+H]+,60.0,val,COc1ccc(C2CCCCN(C(=O)C3CCOC3)C2)cc1 +477020,COc1ccc(C2CCCCN(C(=O)C3CCOC3)C2)cc1,304.19072,[M+H]+,30.0,val,COc1ccc(C2CCCCN(C(=O)C3CCOC3)C2)cc1 +477021,COc1ccc(C2CCCCN(C(=O)C3CCOC3)C2)cc1,304.19072,[M+H]+,20.0,val,COc1ccc(C2CCCCN(C(=O)C3CCOC3)C2)cc1 +477022,O=C(OCCN1CCOCC1)C1(c2ccccc2)CCCC1,304.19072,[M+H]+,20.0,val,O=C(OCCN1CCOCC1)C1(c2ccccc2)CCCC1 +477023,O=C(OCCN1CCOCC1)C1(c2ccccc2)CCCC1,304.19072,[M+H]+,20.0,val,O=C(OCCN1CCOCC1)C1(c2ccccc2)CCCC1 +477024,O=C(OCCN1CCOCC1)C1(c2ccccc2)CCCC1,304.19072,[M+H]+,60.0,val,O=C(OCCN1CCOCC1)C1(c2ccccc2)CCCC1 +477025,O=C(OCCN1CCOCC1)C1(c2ccccc2)CCCC1,304.19072,[M+H]+,30.0,val,O=C(OCCN1CCOCC1)C1(c2ccccc2)CCCC1 +477026,O=C(OCCN1CCOCC1)C1(c2ccccc2)CCCC1,304.19072,[M+H]+,20.0,val,O=C(OCCN1CCOCC1)C1(c2ccccc2)CCCC1 +477027,O=C(OCCN1CCOCC1)C1(c2ccccc2)CCCC1,304.19072,[M+H]+,20.0,val,O=C(OCCN1CCOCC1)C1(c2ccccc2)CCCC1 +477028,O=C(OCCN1CCOCC1)C1(c2ccccc2)CCCC1,304.19072,[M+H]+,30.0,val,O=C(OCCN1CCOCC1)C1(c2ccccc2)CCCC1 +477029,O=C(OCCN1CCOCC1)C1(c2ccccc2)CCCC1,304.19072,[M+H]+,60.0,val,O=C(OCCN1CCOCC1)C1(c2ccccc2)CCCC1 +477030,COCCOc1ccc(C(=O)NCCC2=CCCCC2)cc1,304.19072,[M+H]+,20.0,val,COCCOc1ccc(C(=O)NCCC2=CCCCC2)cc1 +477031,COCCOc1ccc(C(=O)NCCC2=CCCCC2)cc1,304.19072,[M+H]+,20.0,val,COCCOc1ccc(C(=O)NCCC2=CCCCC2)cc1 +477032,COCCOc1ccc(C(=O)NCCC2=CCCCC2)cc1,304.19072,[M+H]+,60.0,val,COCCOc1ccc(C(=O)NCCC2=CCCCC2)cc1 +477033,COCCOc1ccc(C(=O)NCCC2=CCCCC2)cc1,304.19072,[M+H]+,30.0,val,COCCOc1ccc(C(=O)NCCC2=CCCCC2)cc1 +477034,COCCOc1ccc(C(=O)NCCC2=CCCCC2)cc1,304.19072,[M+H]+,20.0,val,COCCOc1ccc(C(=O)NCCC2=CCCCC2)cc1 +477035,COCCOc1ccc(C(=O)NCCC2=CCCCC2)cc1,304.19072,[M+H]+,30.0,val,COCCOc1ccc(C(=O)NCCC2=CCCCC2)cc1 +477036,COCCOc1ccc(C(=O)NCCC2=CCCCC2)cc1,304.19072,[M+H]+,20.0,val,COCCOc1ccc(C(=O)NCCC2=CCCCC2)cc1 +477037,COCCOc1ccc(C(=O)NCCC2=CCCCC2)cc1,304.19072,[M+H]+,60.0,val,COCCOc1ccc(C(=O)NCCC2=CCCCC2)cc1 +477038,Cc1ccc(NC(=O)C2CCC(C)(C(=O)O)C2(C)C)cc1C,286.18016,[M+H-H2O]+,20.0,val,Cc1ccc(NC(=O)C2CCC(C)(C(=O)O)C2(C)C)cc1C +477039,Cc1ccc(NC(=O)C2CCC(C)(C(=O)O)C2(C)C)cc1C,286.18016,[M+H-H2O]+,20.0,val,Cc1ccc(NC(=O)C2CCC(C)(C(=O)O)C2(C)C)cc1C +477040,Cc1ccc(NC(=O)C2CCC(C)(C(=O)O)C2(C)C)cc1C,286.18016,[M+H-H2O]+,60.0,val,Cc1ccc(NC(=O)C2CCC(C)(C(=O)O)C2(C)C)cc1C +477041,Cc1ccc(NC(=O)C2CCC(C)(C(=O)O)C2(C)C)cc1C,286.18016,[M+H-H2O]+,30.0,val,Cc1ccc(NC(=O)C2CCC(C)(C(=O)O)C2(C)C)cc1C +477042,Cc1ccc(NC(=O)C2CCC(C)(C(=O)O)C2(C)C)cc1C,286.18016,[M+H-H2O]+,20.0,val,Cc1ccc(NC(=O)C2CCC(C)(C(=O)O)C2(C)C)cc1C +477043,Cc1ccc(NC(=O)C2CCC(C)(C(=O)O)C2(C)C)cc1C,304.19072,[M+H]+,20.0,val,Cc1ccc(NC(=O)C2CCC(C)(C(=O)O)C2(C)C)cc1C +477044,Cc1ccc(NC(=O)C2CCC(C)(C(=O)O)C2(C)C)cc1C,304.19072,[M+H]+,20.0,val,Cc1ccc(NC(=O)C2CCC(C)(C(=O)O)C2(C)C)cc1C +477045,Cc1ccc(NC(=O)C2CCC(C)(C(=O)O)C2(C)C)cc1C,304.19072,[M+H]+,60.0,val,Cc1ccc(NC(=O)C2CCC(C)(C(=O)O)C2(C)C)cc1C +477046,Cc1ccc(NC(=O)C2CCC(C)(C(=O)O)C2(C)C)cc1C,304.19072,[M+H]+,30.0,val,Cc1ccc(NC(=O)C2CCC(C)(C(=O)O)C2(C)C)cc1C +477047,Cc1ccc(NC(=O)C2CCC(C)(C(=O)O)C2(C)C)cc1C,304.19072,[M+H]+,20.0,val,Cc1ccc(NC(=O)C2CCC(C)(C(=O)O)C2(C)C)cc1C +477048,CC1(CNC(=O)NCC2OCCc3ccccc32)CCOCC1,363.19255,[M+FA]-,15.0,val,CC1(CNC(=O)NCC2OCCc3ccccc32)CCOCC1 +477049,CC1(CNC(=O)NCC2OCCc3ccccc32)CCOCC1,363.19255,[M+FA]-,20.0,val,CC1(CNC(=O)NCC2OCCc3ccccc32)CCOCC1 +477050,CC1(CNC(=O)NCC2OCCc3ccccc32)CCOCC1,363.19255,[M+FA]-,60.0,val,CC1(CNC(=O)NCC2OCCc3ccccc32)CCOCC1 +477051,CC1(CNC(=O)NCC2OCCc3ccccc32)CCOCC1,363.19255,[M+FA]-,15.0,val,CC1(CNC(=O)NCC2OCCc3ccccc32)CCOCC1 +477052,Cc1cc(CCNC(=O)N2CCC3(CCOC3)C2)cc(C)c1O,317.18707,[M-H]-,20.0,val,Cc1cc(CCNC(=O)N2CCC3(CCOC3)C2)cc(C)c1O +477053,Cc1cc(CCNC(=O)N2CCC3(CCOC3)C2)cc(C)c1O,317.18707,[M-H]-,20.0,val,Cc1cc(CCNC(=O)N2CCC3(CCOC3)C2)cc(C)c1O +477054,Cc1cc(CCNC(=O)N2CCC3(CCOC3)C2)cc(C)c1O,317.18707,[M-H]-,60.0,val,Cc1cc(CCNC(=O)N2CCC3(CCOC3)C2)cc(C)c1O +477055,Cc1cc(CCNC(=O)N2CCC3(CCOC3)C2)cc(C)c1O,317.18707,[M-H]-,20.0,val,Cc1cc(CCNC(=O)N2CCC3(CCOC3)C2)cc(C)c1O +477056,Cc1cc(CCNC(=O)N2CCC3(CCOC3)C2)cc(C)c1O,317.18707,[M-H]-,45.0,val,Cc1cc(CCNC(=O)N2CCC3(CCOC3)C2)cc(C)c1O +477057,Cc1cc(CCNC(=O)N2CCC3(CCOC3)C2)cc(C)c1O,363.19255,[M+FA]-,20.0,val,Cc1cc(CCNC(=O)N2CCC3(CCOC3)C2)cc(C)c1O +477058,Cc1cc(CCNC(=O)N2CCC3(CCOC3)C2)cc(C)c1O,363.19255,[M+FA]-,20.0,val,Cc1cc(CCNC(=O)N2CCC3(CCOC3)C2)cc(C)c1O +477059,Cc1cc(CCNC(=O)N2CCC3(CCOC3)C2)cc(C)c1O,363.19255,[M+FA]-,60.0,val,Cc1cc(CCNC(=O)N2CCC3(CCOC3)C2)cc(C)c1O +477060,Cc1cc(CCNC(=O)N2CCC3(CCOC3)C2)cc(C)c1O,363.19255,[M+FA]-,15.0,val,Cc1cc(CCNC(=O)N2CCC3(CCOC3)C2)cc(C)c1O +477061,Cc1cc(CCNC(=O)N2CCC3(CCOC3)C2)cc(C)c1O,363.19255,[M+FA]-,20.0,val,Cc1cc(CCNC(=O)N2CCC3(CCOC3)C2)cc(C)c1O +477062,CCOc1ccccc1CNC(=O)CN1CCCCCCC1=O,319.20162,[M+H]+,20.0,val,CCOc1ccccc1CNC(=O)CN1CCCCCCC1=O +477063,CCOc1ccccc1CNC(=O)CN1CCCCCCC1=O,319.20162,[M+H]+,20.0,val,CCOc1ccccc1CNC(=O)CN1CCCCCCC1=O +477064,CCOc1ccccc1CNC(=O)CN1CCCCCCC1=O,319.20162,[M+H]+,60.0,val,CCOc1ccccc1CNC(=O)CN1CCCCCCC1=O +477065,CCOc1ccccc1CNC(=O)CN1CCCCCCC1=O,319.20162,[M+H]+,15.0,val,CCOc1ccccc1CNC(=O)CN1CCCCCCC1=O +477066,CCOc1ccccc1CNC(=O)CN1CCCCCCC1=O,319.20162,[M+H]+,20.0,val,CCOc1ccccc1CNC(=O)CN1CCCCCCC1=O +477067,CCOc1ccccc1CNC(=O)CN1CCCCCCC1=O,319.20162,[M+H]+,15.0,val,CCOc1ccccc1CNC(=O)CN1CCCCCCC1=O +477068,CCOc1ccccc1CNC(=O)CN1CCCCCCC1=O,319.20162,[M+H]+,20.0,val,CCOc1ccccc1CNC(=O)CN1CCCCCCC1=O +477069,CCOc1ccccc1CNC(=O)CN1CCCCCCC1=O,341.18356,[M+Na]+,45.0,val,CCOc1ccccc1CNC(=O)CN1CCCCCCC1=O +477070,CCOc1ccccc1CNC(=O)CN1CCCCCCC1=O,341.18356,[M+Na]+,45.0,val,CCOc1ccccc1CNC(=O)CN1CCCCCCC1=O +477071,CCOc1ccccc1CNC(=O)CN1CCCCCCC1=O,341.18356,[M+Na]+,20.0,val,CCOc1ccccc1CNC(=O)CN1CCCCCCC1=O +477072,CCOc1ccccc1CNC(=O)CN1CCCCCCC1=O,341.18356,[M+Na]+,60.0,val,CCOc1ccccc1CNC(=O)CN1CCCCCCC1=O +477073,CCOc1ccccc1CNC(=O)CN1CCCCCCC1=O,341.18356,[M+Na]+,45.0,val,CCOc1ccccc1CNC(=O)CN1CCCCCCC1=O +477074,COc1ccccc1C1CCN(C(=O)NC2CCC(O)CC2)C1,319.20162,[M+H]+,20.0,val,COc1ccccc1C1CCN(C(=O)NC2CCC(O)CC2)C1 +477075,COc1ccccc1C1CCN(C(=O)NC2CCC(O)CC2)C1,319.20162,[M+H]+,20.0,val,COc1ccccc1C1CCN(C(=O)NC2CCC(O)CC2)C1 +477076,COc1ccccc1C1CCN(C(=O)NC2CCC(O)CC2)C1,319.20162,[M+H]+,30.0,val,COc1ccccc1C1CCN(C(=O)NC2CCC(O)CC2)C1 +477077,COc1ccccc1C1CCN(C(=O)NC2CCC(O)CC2)C1,319.20162,[M+H]+,60.0,val,COc1ccccc1C1CCN(C(=O)NC2CCC(O)CC2)C1 +477078,COc1ccccc1C1CCN(C(=O)NC2CCC(O)CC2)C1,319.20162,[M+H]+,15.0,val,COc1ccccc1C1CCN(C(=O)NC2CCC(O)CC2)C1 +477079,COc1ccccc1C1CCN(C(=O)NC2CCC(O)CC2)C1,319.20162,[M+H]+,20.0,val,COc1ccccc1C1CCN(C(=O)NC2CCC(O)CC2)C1 +477080,COc1ccccc1C1CCN(C(=O)NC2CCC(O)CC2)C1,319.20162,[M+H]+,60.0,val,COc1ccccc1C1CCN(C(=O)NC2CCC(O)CC2)C1 +477081,COc1ccccc1C1CCN(C(=O)NC2CCC(O)CC2)C1,319.20162,[M+H]+,20.0,val,COc1ccccc1C1CCN(C(=O)NC2CCC(O)CC2)C1 +477082,COc1ccc(C2CCCN2C(=O)NCC2CCOCC2)cc1,319.20162,[M+H]+,20.0,val,COc1ccc(C2CCCN2C(=O)NCC2CCOCC2)cc1 +477083,COc1ccc(C2CCCN2C(=O)NCC2CCOCC2)cc1,319.20162,[M+H]+,20.0,val,COc1ccc(C2CCCN2C(=O)NCC2CCOCC2)cc1 +477084,COc1ccc(C2CCCN2C(=O)NCC2CCOCC2)cc1,319.20162,[M+H]+,60.0,val,COc1ccc(C2CCCN2C(=O)NCC2CCOCC2)cc1 +477085,COc1ccc(C2CCCN2C(=O)NCC2CCOCC2)cc1,319.20162,[M+H]+,30.0,val,COc1ccc(C2CCCN2C(=O)NCC2CCOCC2)cc1 +477086,COc1ccc(C2CCCN2C(=O)NCC2CCOCC2)cc1,319.20162,[M+H]+,20.0,val,COc1ccc(C2CCCN2C(=O)NCC2CCOCC2)cc1 +477087,COc1ccc(C2CCCN2C(=O)NCC2CCOCC2)cc1,319.20162,[M+H]+,60.0,val,COc1ccc(C2CCCN2C(=O)NCC2CCOCC2)cc1 +477088,COc1ccc(C2CCCN2C(=O)NCC2CCOCC2)cc1,319.20162,[M+H]+,30.0,val,COc1ccc(C2CCCN2C(=O)NCC2CCOCC2)cc1 +477089,COc1ccc(C2CCCN2C(=O)NCC2CCOCC2)cc1,319.20162,[M+H]+,20.0,val,COc1ccc(C2CCCN2C(=O)NCC2CCOCC2)cc1 +477090,CNC(=O)C1CN(C(=O)C(Cc2ccccc2)C(C)C)CCO1,319.20162,[M+H]+,20.0,val,CNC(=O)C1CN(C(=O)C(Cc2ccccc2)C(C)C)CCO1 +477091,CNC(=O)C1CN(C(=O)C(Cc2ccccc2)C(C)C)CCO1,319.20162,[M+H]+,20.0,val,CNC(=O)C1CN(C(=O)C(Cc2ccccc2)C(C)C)CCO1 +477092,CNC(=O)C1CN(C(=O)C(Cc2ccccc2)C(C)C)CCO1,319.20162,[M+H]+,60.0,val,CNC(=O)C1CN(C(=O)C(Cc2ccccc2)C(C)C)CCO1 +477093,CNC(=O)C1CN(C(=O)C(Cc2ccccc2)C(C)C)CCO1,319.20162,[M+H]+,30.0,val,CNC(=O)C1CN(C(=O)C(Cc2ccccc2)C(C)C)CCO1 +477094,CNC(=O)C1CN(C(=O)C(Cc2ccccc2)C(C)C)CCO1,319.20162,[M+H]+,20.0,val,CNC(=O)C1CN(C(=O)C(Cc2ccccc2)C(C)C)CCO1 +477095,CNC(=O)C1CN(C(=O)C(Cc2ccccc2)C(C)C)CCO1,319.20162,[M+H]+,60.0,val,CNC(=O)C1CN(C(=O)C(Cc2ccccc2)C(C)C)CCO1 +477096,CNC(=O)C1CN(C(=O)C(Cc2ccccc2)C(C)C)CCO1,319.20162,[M+H]+,30.0,val,CNC(=O)C1CN(C(=O)C(Cc2ccccc2)C(C)C)CCO1 +477097,CNC(=O)C1CN(C(=O)C(Cc2ccccc2)C(C)C)CCO1,319.20162,[M+H]+,20.0,val,CNC(=O)C1CN(C(=O)C(Cc2ccccc2)C(C)C)CCO1 +477098,Cc1cc(CCNC(=O)N2CCC3(CCOC3)C2)cc(C)c1O,319.20162,[M+H]+,20.0,val,Cc1cc(CCNC(=O)N2CCC3(CCOC3)C2)cc(C)c1O +477099,Cc1cc(CCNC(=O)N2CCC3(CCOC3)C2)cc(C)c1O,319.20162,[M+H]+,20.0,val,Cc1cc(CCNC(=O)N2CCC3(CCOC3)C2)cc(C)c1O +477100,Cc1cc(CCNC(=O)N2CCC3(CCOC3)C2)cc(C)c1O,319.20162,[M+H]+,60.0,val,Cc1cc(CCNC(=O)N2CCC3(CCOC3)C2)cc(C)c1O +477101,Cc1cc(CCNC(=O)N2CCC3(CCOC3)C2)cc(C)c1O,319.20162,[M+H]+,30.0,val,Cc1cc(CCNC(=O)N2CCC3(CCOC3)C2)cc(C)c1O +477102,Cc1cc(CCNC(=O)N2CCC3(CCOC3)C2)cc(C)c1O,319.20162,[M+H]+,20.0,val,Cc1cc(CCNC(=O)N2CCC3(CCOC3)C2)cc(C)c1O +477103,Cc1cc(CCNC(=O)N2CCC3(CCOC3)C2)cc(C)c1O,319.20162,[M+H]+,60.0,val,Cc1cc(CCNC(=O)N2CCC3(CCOC3)C2)cc(C)c1O +477104,Cc1cc(CCNC(=O)N2CCC3(CCOC3)C2)cc(C)c1O,319.20162,[M+H]+,30.0,val,Cc1cc(CCNC(=O)N2CCC3(CCOC3)C2)cc(C)c1O +477105,Cc1cc(CCNC(=O)N2CCC3(CCOC3)C2)cc(C)c1O,319.20162,[M+H]+,20.0,val,Cc1cc(CCNC(=O)N2CCC3(CCOC3)C2)cc(C)c1O +477106,CC1(CNC(=O)NCC2OCCc3ccccc32)CCOCC1,319.20162,[M+H]+,20.0,val,CC1(CNC(=O)NCC2OCCc3ccccc32)CCOCC1 +477107,CC1(CNC(=O)NCC2OCCc3ccccc32)CCOCC1,319.20162,[M+H]+,20.0,val,CC1(CNC(=O)NCC2OCCc3ccccc32)CCOCC1 +477108,CC1(CNC(=O)NCC2OCCc3ccccc32)CCOCC1,319.20162,[M+H]+,60.0,val,CC1(CNC(=O)NCC2OCCc3ccccc32)CCOCC1 +477109,CC1(CNC(=O)NCC2OCCc3ccccc32)CCOCC1,319.20162,[M+H]+,30.0,val,CC1(CNC(=O)NCC2OCCc3ccccc32)CCOCC1 +477110,CC1(CNC(=O)NCC2OCCc3ccccc32)CCOCC1,319.20162,[M+H]+,20.0,val,CC1(CNC(=O)NCC2OCCc3ccccc32)CCOCC1 +477111,COCC(NC(=O)N1CCOCC2(CCC2)C1)c1ccccc1,319.20162,[M+H]+,20.0,val,COCC(NC(=O)N1CCOCC2(CCC2)C1)c1ccccc1 +477112,COCC(NC(=O)N1CCOCC2(CCC2)C1)c1ccccc1,319.20162,[M+H]+,20.0,val,COCC(NC(=O)N1CCOCC2(CCC2)C1)c1ccccc1 +477113,COCC(NC(=O)N1CCOCC2(CCC2)C1)c1ccccc1,319.20162,[M+H]+,60.0,val,COCC(NC(=O)N1CCOCC2(CCC2)C1)c1ccccc1 +477114,COCC(NC(=O)N1CCOCC2(CCC2)C1)c1ccccc1,319.20162,[M+H]+,30.0,val,COCC(NC(=O)N1CCOCC2(CCC2)C1)c1ccccc1 +477115,COCC(NC(=O)N1CCOCC2(CCC2)C1)c1ccccc1,319.20162,[M+H]+,20.0,val,COCC(NC(=O)N1CCOCC2(CCC2)C1)c1ccccc1 +477116,COCC(NC(=O)N1CCOCC2(CCC2)C1)c1ccccc1,319.20162,[M+H]+,60.0,val,COCC(NC(=O)N1CCOCC2(CCC2)C1)c1ccccc1 +477117,COCC(NC(=O)N1CCOCC2(CCC2)C1)c1ccccc1,319.20162,[M+H]+,30.0,val,COCC(NC(=O)N1CCOCC2(CCC2)C1)c1ccccc1 +477118,COCC(NC(=O)N1CCOCC2(CCC2)C1)c1ccccc1,319.20162,[M+H]+,20.0,val,COCC(NC(=O)N1CCOCC2(CCC2)C1)c1ccccc1 +477119,CC(C)(C)C(=O)NCC(=O)N1CCOC(Cc2ccccc2)C1,319.20162,[M+H]+,15.0,val,CC(C)(C)C(=O)NCC(=O)N1CCOC(Cc2ccccc2)C1 +477120,CC(C)(C)C(=O)NCC(=O)N1CCOC(Cc2ccccc2)C1,319.20162,[M+H]+,15.0,val,CC(C)(C)C(=O)NCC(=O)N1CCOC(Cc2ccccc2)C1 +477121,CC(C)(C)C(=O)NCC(=O)N1CCOC(Cc2ccccc2)C1,319.20162,[M+H]+,20.0,val,CC(C)(C)C(=O)NCC(=O)N1CCOC(Cc2ccccc2)C1 +477122,CC(C)(C)C(=O)NCC(=O)N1CCOC(Cc2ccccc2)C1,319.20162,[M+H]+,60.0,val,CC(C)(C)C(=O)NCC(=O)N1CCOC(Cc2ccccc2)C1 +477123,CC(C)(C)C(=O)NCC(=O)N1CCOC(Cc2ccccc2)C1,319.20162,[M+H]+,15.0,val,CC(C)(C)C(=O)NCC(=O)N1CCOC(Cc2ccccc2)C1 +477124,CCCC(=O)N1CCC(C(=O)Nc2ccc(OCC)cc2)CC1,317.18707,[M-H]-,20.0,val,CCCC(=O)N1CCC(C(=O)Nc2ccc(OCC)cc2)CC1 +477125,CCCC(=O)N1CCC(C(=O)Nc2ccc(OCC)cc2)CC1,317.18707,[M-H]-,20.0,val,CCCC(=O)N1CCC(C(=O)Nc2ccc(OCC)cc2)CC1 +477126,CCCC(=O)N1CCC(C(=O)Nc2ccc(OCC)cc2)CC1,317.18707,[M-H]-,60.0,val,CCCC(=O)N1CCC(C(=O)Nc2ccc(OCC)cc2)CC1 +477127,CCCC(=O)N1CCC(C(=O)Nc2ccc(OCC)cc2)CC1,317.18707,[M-H]-,30.0,val,CCCC(=O)N1CCC(C(=O)Nc2ccc(OCC)cc2)CC1 +477128,CCCC(=O)N1CCC(C(=O)Nc2ccc(OCC)cc2)CC1,317.18707,[M-H]-,20.0,val,CCCC(=O)N1CCC(C(=O)Nc2ccc(OCC)cc2)CC1 +477129,CCCC(=O)N1CCC(C(=O)Nc2ccc(OCC)cc2)CC1,317.18707,[M-H]-,45.0,val,CCCC(=O)N1CCC(C(=O)Nc2ccc(OCC)cc2)CC1 +477130,CCCC(=O)N1CCC(C(=O)Nc2ccc(OCC)cc2)CC1,317.18707,[M-H]-,60.0,val,CCCC(=O)N1CCC(C(=O)Nc2ccc(OCC)cc2)CC1 +477131,CCCC(=O)N1CCC(C(=O)Nc2ccc(OCC)cc2)CC1,317.18707,[M-H]-,20.0,val,CCCC(=O)N1CCC(C(=O)Nc2ccc(OCC)cc2)CC1 +477132,CCCC(=O)N1CCC(C(=O)Nc2ccc(OCC)cc2)CC1,363.19255,[M+FA]-,20.0,val,CCCC(=O)N1CCC(C(=O)Nc2ccc(OCC)cc2)CC1 +477133,CCCC(=O)N1CCC(C(=O)Nc2ccc(OCC)cc2)CC1,363.19255,[M+FA]-,20.0,val,CCCC(=O)N1CCC(C(=O)Nc2ccc(OCC)cc2)CC1 +477134,CCCC(=O)N1CCC(C(=O)Nc2ccc(OCC)cc2)CC1,363.19255,[M+FA]-,60.0,val,CCCC(=O)N1CCC(C(=O)Nc2ccc(OCC)cc2)CC1 +477135,CCCC(=O)N1CCC(C(=O)Nc2ccc(OCC)cc2)CC1,363.19255,[M+FA]-,15.0,val,CCCC(=O)N1CCC(C(=O)Nc2ccc(OCC)cc2)CC1 +477136,CCCC(=O)N1CCC(C(=O)Nc2ccc(OCC)cc2)CC1,363.19255,[M+FA]-,20.0,val,CCCC(=O)N1CCC(C(=O)Nc2ccc(OCC)cc2)CC1 +477137,CCCC(=O)N1CCC(C(=O)Nc2ccc(OCC)cc2)CC1,363.19255,[M+FA]-,60.0,val,CCCC(=O)N1CCC(C(=O)Nc2ccc(OCC)cc2)CC1 +477138,CCCC(=O)N1CCC(C(=O)Nc2ccc(OCC)cc2)CC1,363.19255,[M+FA]-,15.0,val,CCCC(=O)N1CCC(C(=O)Nc2ccc(OCC)cc2)CC1 +477139,CCCC(=O)N1CCC(C(=O)Nc2ccc(OCC)cc2)CC1,363.19255,[M+FA]-,20.0,val,CCCC(=O)N1CCC(C(=O)Nc2ccc(OCC)cc2)CC1 +477140,COCCN1C(=O)CCc2cc(NC(=O)CC(C)(C)C)ccc21,317.18707,[M-H]-,20.0,val,COCCN1C(=O)CCc2cc(NC(=O)CC(C)(C)C)ccc21 +477141,COCCN1C(=O)CCc2cc(NC(=O)CC(C)(C)C)ccc21,317.18707,[M-H]-,20.0,val,COCCN1C(=O)CCc2cc(NC(=O)CC(C)(C)C)ccc21 +477142,COCCN1C(=O)CCc2cc(NC(=O)CC(C)(C)C)ccc21,317.18707,[M-H]-,60.0,val,COCCN1C(=O)CCc2cc(NC(=O)CC(C)(C)C)ccc21 +477143,COCCN1C(=O)CCc2cc(NC(=O)CC(C)(C)C)ccc21,317.18707,[M-H]-,20.0,val,COCCN1C(=O)CCc2cc(NC(=O)CC(C)(C)C)ccc21 +477144,COCCN1C(=O)CCc2cc(NC(=O)CC(C)(C)C)ccc21,317.18707,[M-H]-,60.0,val,COCCN1C(=O)CCc2cc(NC(=O)CC(C)(C)C)ccc21 +477145,COCCN1C(=O)CCc2cc(NC(=O)CC(C)(C)C)ccc21,363.19255,[M+FA]-,20.0,val,COCCN1C(=O)CCc2cc(NC(=O)CC(C)(C)C)ccc21 +477146,COCCN1C(=O)CCc2cc(NC(=O)CC(C)(C)C)ccc21,363.19255,[M+FA]-,20.0,val,COCCN1C(=O)CCc2cc(NC(=O)CC(C)(C)C)ccc21 +477147,COCCN1C(=O)CCc2cc(NC(=O)CC(C)(C)C)ccc21,363.19255,[M+FA]-,60.0,val,COCCN1C(=O)CCc2cc(NC(=O)CC(C)(C)C)ccc21 +477148,COCCN1C(=O)CCc2cc(NC(=O)CC(C)(C)C)ccc21,363.19255,[M+FA]-,15.0,val,COCCN1C(=O)CCc2cc(NC(=O)CC(C)(C)C)ccc21 +477149,COCCN1C(=O)CCc2cc(NC(=O)CC(C)(C)C)ccc21,363.19255,[M+FA]-,20.0,val,COCCN1C(=O)CCc2cc(NC(=O)CC(C)(C)C)ccc21 +477150,O=C(Nc1ccc(OCC2CCCO2)cc1)NC1CCCCC1,363.19255,[M+FA]-,20.0,val,O=C(Nc1ccc(OCC2CCCO2)cc1)NC1CCCCC1 +477151,O=C(Nc1ccc(OCC2CCCO2)cc1)NC1CCCCC1,363.19255,[M+FA]-,20.0,val,O=C(Nc1ccc(OCC2CCCO2)cc1)NC1CCCCC1 +477152,O=C(Nc1ccc(OCC2CCCO2)cc1)NC1CCCCC1,363.19255,[M+FA]-,60.0,val,O=C(Nc1ccc(OCC2CCCO2)cc1)NC1CCCCC1 +477153,O=C(Nc1ccc(OCC2CCCO2)cc1)NC1CCCCC1,363.19255,[M+FA]-,15.0,val,O=C(Nc1ccc(OCC2CCCO2)cc1)NC1CCCCC1 +477154,O=C(Nc1ccc(OCC2CCCO2)cc1)NC1CCCCC1,363.19255,[M+FA]-,20.0,val,O=C(Nc1ccc(OCC2CCCO2)cc1)NC1CCCCC1 +477155,O=C(Nc1ccc(OCC2CCCO2)cc1)NC1CCCCC1,363.19255,[M+FA]-,15.0,val,O=C(Nc1ccc(OCC2CCCO2)cc1)NC1CCCCC1 +477156,O=C(Nc1ccc(OCC2CCCO2)cc1)NC1CCCCC1,363.19255,[M+FA]-,20.0,val,O=C(Nc1ccc(OCC2CCCO2)cc1)NC1CCCCC1 +477157,O=C(Nc1ccc(OCC2CCCO2)cc1)NC1CCCCC1,363.19255,[M+FA]-,60.0,val,O=C(Nc1ccc(OCC2CCCO2)cc1)NC1CCCCC1 +477158,COc1ccc(CC(=O)N2CCN(CC(O)C3CC3)CC2)cc1,319.20162,[M+H]+,20.0,val,COc1ccc(CC(=O)N2CCN(CC(O)C3CC3)CC2)cc1 +477159,COc1ccc(CC(=O)N2CCN(CC(O)C3CC3)CC2)cc1,319.20162,[M+H]+,20.0,val,COc1ccc(CC(=O)N2CCN(CC(O)C3CC3)CC2)cc1 +477160,COc1ccc(CC(=O)N2CCN(CC(O)C3CC3)CC2)cc1,319.20162,[M+H]+,60.0,val,COc1ccc(CC(=O)N2CCN(CC(O)C3CC3)CC2)cc1 +477161,COc1ccc(CC(=O)N2CCN(CC(O)C3CC3)CC2)cc1,319.20162,[M+H]+,30.0,val,COc1ccc(CC(=O)N2CCN(CC(O)C3CC3)CC2)cc1 +477162,COc1ccc(CC(=O)N2CCN(CC(O)C3CC3)CC2)cc1,319.20162,[M+H]+,20.0,val,COc1ccc(CC(=O)N2CCN(CC(O)C3CC3)CC2)cc1 +477163,COc1ccc(CC(=O)N2CCN(CC(O)C3CC3)CC2)cc1,319.20162,[M+H]+,30.0,val,COc1ccc(CC(=O)N2CCN(CC(O)C3CC3)CC2)cc1 +477164,COc1ccc(CC(=O)N2CCN(CC(O)C3CC3)CC2)cc1,319.20162,[M+H]+,60.0,val,COc1ccc(CC(=O)N2CCN(CC(O)C3CC3)CC2)cc1 +477165,COc1ccc(CC(=O)N2CCN(CC(O)C3CC3)CC2)cc1,319.20162,[M+H]+,20.0,val,COc1ccc(CC(=O)N2CCN(CC(O)C3CC3)CC2)cc1 +477166,Cc1cnccc1OCC1CCN(C(=O)C2CCCCO2)CC1,319.20162,[M+H]+,20.0,val,Cc1cnccc1OCC1CCN(C(=O)C2CCCCO2)CC1 +477167,Cc1cnccc1OCC1CCN(C(=O)C2CCCCO2)CC1,319.20162,[M+H]+,20.0,val,Cc1cnccc1OCC1CCN(C(=O)C2CCCCO2)CC1 +477168,Cc1cnccc1OCC1CCN(C(=O)C2CCCCO2)CC1,319.20162,[M+H]+,60.0,val,Cc1cnccc1OCC1CCN(C(=O)C2CCCCO2)CC1 +477169,Cc1cnccc1OCC1CCN(C(=O)C2CCCCO2)CC1,319.20162,[M+H]+,15.0,val,Cc1cnccc1OCC1CCN(C(=O)C2CCCCO2)CC1 +477170,Cc1cnccc1OCC1CCN(C(=O)C2CCCCO2)CC1,319.20162,[M+H]+,20.0,val,Cc1cnccc1OCC1CCN(C(=O)C2CCCCO2)CC1 +477171,Cc1cnccc1OCC1CCN(C(=O)C2CCCCO2)CC1,319.20162,[M+H]+,15.0,val,Cc1cnccc1OCC1CCN(C(=O)C2CCCCO2)CC1 +477172,Cc1cnccc1OCC1CCN(C(=O)C2CCCCO2)CC1,319.20162,[M+H]+,20.0,val,Cc1cnccc1OCC1CCN(C(=O)C2CCCCO2)CC1 +477173,Cc1cnccc1OCC1CCN(C(=O)C2CCCCO2)CC1,319.20162,[M+H]+,60.0,val,Cc1cnccc1OCC1CCN(C(=O)C2CCCCO2)CC1 +477174,COCCN1C(=O)CCc2cc(NC(=O)CC(C)(C)C)ccc21,319.20162,[M+H]+,20.0,val,COCCN1C(=O)CCc2cc(NC(=O)CC(C)(C)C)ccc21 +477175,COCCN1C(=O)CCc2cc(NC(=O)CC(C)(C)C)ccc21,319.20162,[M+H]+,20.0,val,COCCN1C(=O)CCc2cc(NC(=O)CC(C)(C)C)ccc21 +477176,COCCN1C(=O)CCc2cc(NC(=O)CC(C)(C)C)ccc21,319.20162,[M+H]+,60.0,val,COCCN1C(=O)CCc2cc(NC(=O)CC(C)(C)C)ccc21 +477177,COCCN1C(=O)CCc2cc(NC(=O)CC(C)(C)C)ccc21,319.20162,[M+H]+,30.0,val,COCCN1C(=O)CCc2cc(NC(=O)CC(C)(C)C)ccc21 +477178,COCCN1C(=O)CCc2cc(NC(=O)CC(C)(C)C)ccc21,319.20162,[M+H]+,20.0,val,COCCN1C(=O)CCc2cc(NC(=O)CC(C)(C)C)ccc21 +477179,COCCN1C(=O)CCc2cc(NC(=O)CC(C)(C)C)ccc21,319.20162,[M+H]+,30.0,val,COCCN1C(=O)CCc2cc(NC(=O)CC(C)(C)C)ccc21 +477180,COCCN1C(=O)CCc2cc(NC(=O)CC(C)(C)C)ccc21,319.20162,[M+H]+,60.0,val,COCCN1C(=O)CCc2cc(NC(=O)CC(C)(C)C)ccc21 +477181,COCCN1C(=O)CCc2cc(NC(=O)CC(C)(C)C)ccc21,319.20162,[M+H]+,20.0,val,COCCN1C(=O)CCc2cc(NC(=O)CC(C)(C)C)ccc21 +477182,CC(C(=O)N1CCN(C(=O)OC(C)(C)C)CC1)c1ccccc1,319.20162,[M+H]+,20.0,val,CC(C(=O)N1CCN(C(=O)OC(C)(C)C)CC1)c1ccccc1 +477183,CC(C(=O)N1CCN(C(=O)OC(C)(C)C)CC1)c1ccccc1,319.20162,[M+H]+,20.0,val,CC(C(=O)N1CCN(C(=O)OC(C)(C)C)CC1)c1ccccc1 +477184,CC(C(=O)N1CCN(C(=O)OC(C)(C)C)CC1)c1ccccc1,319.20162,[M+H]+,60.0,val,CC(C(=O)N1CCN(C(=O)OC(C)(C)C)CC1)c1ccccc1 +477185,CC(C(=O)N1CCN(C(=O)OC(C)(C)C)CC1)c1ccccc1,319.20162,[M+H]+,30.0,val,CC(C(=O)N1CCN(C(=O)OC(C)(C)C)CC1)c1ccccc1 +477186,CC(C(=O)N1CCN(C(=O)OC(C)(C)C)CC1)c1ccccc1,319.20162,[M+H]+,20.0,val,CC(C(=O)N1CCN(C(=O)OC(C)(C)C)CC1)c1ccccc1 +477187,O=C(Nc1ccc(OCC2CCCO2)cc1)NC1CCCCC1,319.20162,[M+H]+,20.0,val,O=C(Nc1ccc(OCC2CCCO2)cc1)NC1CCCCC1 +477188,O=C(Nc1ccc(OCC2CCCO2)cc1)NC1CCCCC1,319.20162,[M+H]+,20.0,val,O=C(Nc1ccc(OCC2CCCO2)cc1)NC1CCCCC1 +477189,O=C(Nc1ccc(OCC2CCCO2)cc1)NC1CCCCC1,319.20162,[M+H]+,45.0,val,O=C(Nc1ccc(OCC2CCCO2)cc1)NC1CCCCC1 +477190,O=C(Nc1ccc(OCC2CCCO2)cc1)NC1CCCCC1,319.20162,[M+H]+,60.0,val,O=C(Nc1ccc(OCC2CCCO2)cc1)NC1CCCCC1 +477191,O=C(Nc1ccc(OCC2CCCO2)cc1)NC1CCCCC1,319.20162,[M+H]+,20.0,val,O=C(Nc1ccc(OCC2CCCO2)cc1)NC1CCCCC1 +477192,O=C(Nc1ccc(OCC2CCCO2)cc1)NC1CCCCC1,319.20162,[M+H]+,20.0,val,O=C(Nc1ccc(OCC2CCCO2)cc1)NC1CCCCC1 +477193,O=C(Nc1ccc(OCC2CCCO2)cc1)NC1CCCCC1,319.20162,[M+H]+,45.0,val,O=C(Nc1ccc(OCC2CCCO2)cc1)NC1CCCCC1 +477194,O=C(Nc1ccc(OCC2CCCO2)cc1)NC1CCCCC1,319.20162,[M+H]+,60.0,val,O=C(Nc1ccc(OCC2CCCO2)cc1)NC1CCCCC1 +477195,O=C(Nc1ccccc1OCC1CCCO1)NC1CCCCC1,319.20162,[M+H]+,20.0,val,O=C(Nc1ccccc1OCC1CCCO1)NC1CCCCC1 +477196,O=C(Nc1ccccc1OCC1CCCO1)NC1CCCCC1,319.20162,[M+H]+,20.0,val,O=C(Nc1ccccc1OCC1CCCO1)NC1CCCCC1 +477197,O=C(Nc1ccccc1OCC1CCCO1)NC1CCCCC1,319.20162,[M+H]+,60.0,val,O=C(Nc1ccccc1OCC1CCCO1)NC1CCCCC1 +477198,O=C(Nc1ccccc1OCC1CCCO1)NC1CCCCC1,319.20162,[M+H]+,15.0,val,O=C(Nc1ccccc1OCC1CCCO1)NC1CCCCC1 +477199,O=C(Nc1ccccc1OCC1CCCO1)NC1CCCCC1,319.20162,[M+H]+,20.0,val,O=C(Nc1ccccc1OCC1CCCO1)NC1CCCCC1 +477200,O=C(Nc1ccccc1OCC1CCCO1)NC1CCCCC1,341.18356,[M+Na]+,20.0,val,O=C(Nc1ccccc1OCC1CCCO1)NC1CCCCC1 +477201,O=C(Nc1ccccc1OCC1CCCO1)NC1CCCCC1,341.18356,[M+Na]+,45.0,val,O=C(Nc1ccccc1OCC1CCCO1)NC1CCCCC1 +477202,O=C(Nc1ccccc1OCC1CCCO1)NC1CCCCC1,341.18356,[M+Na]+,60.0,val,O=C(Nc1ccccc1OCC1CCCO1)NC1CCCCC1 +477203,O=C(Nc1ccccc1OCC1CCCO1)NC1CCCCC1,341.18356,[M+Na]+,20.0,val,O=C(Nc1ccccc1OCC1CCCO1)NC1CCCCC1 +477204,CC(C)(C)OC(=O)N1CCC2(CC1)CC(N)c1ccccc1O2,319.20162,[M+H]+,20.0,val,CC(C)(C)OC(=O)N1CCC2(CC1)CC(N)c1ccccc1O2 +477205,CC(C)(C)OC(=O)N1CCC2(CC1)CC(N)c1ccccc1O2,319.20162,[M+H]+,20.0,val,CC(C)(C)OC(=O)N1CCC2(CC1)CC(N)c1ccccc1O2 +477206,CC(C)(C)OC(=O)N1CCC2(CC1)CC(N)c1ccccc1O2,319.20162,[M+H]+,60.0,val,CC(C)(C)OC(=O)N1CCC2(CC1)CC(N)c1ccccc1O2 +477207,CC(C)(C)OC(=O)N1CCC2(CC1)CC(N)c1ccccc1O2,319.20162,[M+H]+,30.0,val,CC(C)(C)OC(=O)N1CCC2(CC1)CC(N)c1ccccc1O2 +477208,CC(C)(C)OC(=O)N1CCC2(CC1)CC(N)c1ccccc1O2,319.20162,[M+H]+,20.0,val,CC(C)(C)OC(=O)N1CCC2(CC1)CC(N)c1ccccc1O2 +477209,CCOc1ccccc1C(=O)N1CCN(CC(O)C2CC2)CC1,319.20162,[M+H]+,20.0,val,CCOc1ccccc1C(=O)N1CCN(CC(O)C2CC2)CC1 +477210,CCOc1ccccc1C(=O)N1CCN(CC(O)C2CC2)CC1,319.20162,[M+H]+,20.0,val,CCOc1ccccc1C(=O)N1CCN(CC(O)C2CC2)CC1 +477211,CCOc1ccccc1C(=O)N1CCN(CC(O)C2CC2)CC1,319.20162,[M+H]+,60.0,val,CCOc1ccccc1C(=O)N1CCN(CC(O)C2CC2)CC1 +477212,CCOc1ccccc1C(=O)N1CCN(CC(O)C2CC2)CC1,319.20162,[M+H]+,30.0,val,CCOc1ccccc1C(=O)N1CCN(CC(O)C2CC2)CC1 +477213,CCOc1ccccc1C(=O)N1CCN(CC(O)C2CC2)CC1,319.20162,[M+H]+,20.0,val,CCOc1ccccc1C(=O)N1CCN(CC(O)C2CC2)CC1 +477214,CCOc1ccccc1C(=O)N1CCN(CC(O)C2CC2)CC1,319.20162,[M+H]+,60.0,val,CCOc1ccccc1C(=O)N1CCN(CC(O)C2CC2)CC1 +477215,CCOc1ccccc1C(=O)N1CCN(CC(O)C2CC2)CC1,319.20162,[M+H]+,30.0,val,CCOc1ccccc1C(=O)N1CCN(CC(O)C2CC2)CC1 +477216,CCOc1ccccc1C(=O)N1CCN(CC(O)C2CC2)CC1,319.20162,[M+H]+,20.0,val,CCOc1ccccc1C(=O)N1CCN(CC(O)C2CC2)CC1 +477217,O=C(COCc1ccccc1)N1CCCN(C2CCOC2)CC1,319.20162,[M+H]+,20.0,val,O=C(COCc1ccccc1)N1CCCN(C2CCOC2)CC1 +477218,O=C(COCc1ccccc1)N1CCCN(C2CCOC2)CC1,319.20162,[M+H]+,20.0,val,O=C(COCc1ccccc1)N1CCCN(C2CCOC2)CC1 +477219,O=C(COCc1ccccc1)N1CCCN(C2CCOC2)CC1,319.20162,[M+H]+,30.0,val,O=C(COCc1ccccc1)N1CCCN(C2CCOC2)CC1 +477220,O=C(COCc1ccccc1)N1CCCN(C2CCOC2)CC1,319.20162,[M+H]+,60.0,val,O=C(COCc1ccccc1)N1CCCN(C2CCOC2)CC1 +477221,O=C(COCc1ccccc1)N1CCCN(C2CCOC2)CC1,319.20162,[M+H]+,15.0,val,O=C(COCc1ccccc1)N1CCCN(C2CCOC2)CC1 +477222,O=C(COCc1ccccc1)N1CCCN(C2CCOC2)CC1,319.20162,[M+H]+,20.0,val,O=C(COCc1ccccc1)N1CCCN(C2CCOC2)CC1 +477223,O=C(COCc1ccccc1)N1CCCN(C2CCOC2)CC1,319.20162,[M+H]+,60.0,val,O=C(COCc1ccccc1)N1CCCN(C2CCOC2)CC1 +477224,O=C(COCc1ccccc1)N1CCCN(C2CCOC2)CC1,319.20162,[M+H]+,20.0,val,O=C(COCc1ccccc1)N1CCCN(C2CCOC2)CC1 +477225,CC(C)(C)OC(=O)N1CCC(C(=O)NCc2ccccc2)CC1,319.20162,[M+H]+,20.0,val,CC(C)(C)OC(=O)N1CCC(C(=O)NCc2ccccc2)CC1 +477226,CC(C)(C)OC(=O)N1CCC(C(=O)NCc2ccccc2)CC1,319.20162,[M+H]+,20.0,val,CC(C)(C)OC(=O)N1CCC(C(=O)NCc2ccccc2)CC1 +477227,CC(C)(C)OC(=O)N1CCC(C(=O)NCc2ccccc2)CC1,319.20162,[M+H]+,60.0,val,CC(C)(C)OC(=O)N1CCC(C(=O)NCc2ccccc2)CC1 +477228,CC(C)(C)OC(=O)N1CCC(C(=O)NCc2ccccc2)CC1,319.20162,[M+H]+,30.0,val,CC(C)(C)OC(=O)N1CCC(C(=O)NCc2ccccc2)CC1 +477229,CC(C)(C)OC(=O)N1CCC(C(=O)NCc2ccccc2)CC1,319.20162,[M+H]+,20.0,val,CC(C)(C)OC(=O)N1CCC(C(=O)NCc2ccccc2)CC1 +477230,CCCC(=O)N1CCC(C(=O)Nc2ccc(OCC)cc2)CC1,319.20162,[M+H]+,20.0,val,CCCC(=O)N1CCC(C(=O)Nc2ccc(OCC)cc2)CC1 +477231,CCCC(=O)N1CCC(C(=O)Nc2ccc(OCC)cc2)CC1,319.20162,[M+H]+,20.0,val,CCCC(=O)N1CCC(C(=O)Nc2ccc(OCC)cc2)CC1 +477232,CCCC(=O)N1CCC(C(=O)Nc2ccc(OCC)cc2)CC1,319.20162,[M+H]+,60.0,val,CCCC(=O)N1CCC(C(=O)Nc2ccc(OCC)cc2)CC1 +477233,CCCC(=O)N1CCC(C(=O)Nc2ccc(OCC)cc2)CC1,319.20162,[M+H]+,30.0,val,CCCC(=O)N1CCC(C(=O)Nc2ccc(OCC)cc2)CC1 +477234,CCCC(=O)N1CCC(C(=O)Nc2ccc(OCC)cc2)CC1,319.20162,[M+H]+,20.0,val,CCCC(=O)N1CCC(C(=O)Nc2ccc(OCC)cc2)CC1 +477235,Cc1ccccc1CC(=O)N1CCN(C(=O)OC(C)(C)C)CC1,319.20162,[M+H]+,30.0,val,Cc1ccccc1CC(=O)N1CCN(C(=O)OC(C)(C)C)CC1 +477236,Cc1ccccc1CC(=O)N1CCN(C(=O)OC(C)(C)C)CC1,319.20162,[M+H]+,30.0,val,Cc1ccccc1CC(=O)N1CCN(C(=O)OC(C)(C)C)CC1 +477237,Cc1ccccc1CC(=O)N1CCN(C(=O)OC(C)(C)C)CC1,319.20162,[M+H]+,20.0,val,Cc1ccccc1CC(=O)N1CCN(C(=O)OC(C)(C)C)CC1 +477238,Cc1ccccc1CC(=O)N1CCN(C(=O)OC(C)(C)C)CC1,319.20162,[M+H]+,60.0,val,Cc1ccccc1CC(=O)N1CCN(C(=O)OC(C)(C)C)CC1 +477239,Cc1ccccc1CC(=O)N1CCN(C(=O)OC(C)(C)C)CC1,319.20162,[M+H]+,30.0,val,Cc1ccccc1CC(=O)N1CCN(C(=O)OC(C)(C)C)CC1 +477240,COCCCn1c(SCC(N)=O)nnc1-c1ccc(C(C)(C)C)cc1,363.18492,[M+H]+,20.0,val,COCCCn1c(SCC(N)=O)nnc1-c1ccc(C(C)(C)C)cc1 +477241,COCCCn1c(SCC(N)=O)nnc1-c1ccc(C(C)(C)C)cc1,363.18492,[M+H]+,20.0,val,COCCCn1c(SCC(N)=O)nnc1-c1ccc(C(C)(C)C)cc1 +477242,COCCCn1c(SCC(N)=O)nnc1-c1ccc(C(C)(C)C)cc1,363.18492,[M+H]+,60.0,val,COCCCn1c(SCC(N)=O)nnc1-c1ccc(C(C)(C)C)cc1 +477243,COCCCn1c(SCC(N)=O)nnc1-c1ccc(C(C)(C)C)cc1,363.18492,[M+H]+,20.0,val,COCCCn1c(SCC(N)=O)nnc1-c1ccc(C(C)(C)C)cc1 +477244,COCCCn1c(SCC(N)=O)nnc1-c1ccc(C(C)(C)C)cc1,363.18492,[M+H]+,45.0,val,COCCCn1c(SCC(N)=O)nnc1-c1ccc(C(C)(C)C)cc1 +477245,COCCCn1c(SCC(N)=O)nnc1-c1ccc(C(C)(C)C)cc1,363.18492,[M+H]+,60.0,val,COCCCn1c(SCC(N)=O)nnc1-c1ccc(C(C)(C)C)cc1 +477246,COCCCn1c(SCC(N)=O)nnc1-c1ccc(C(C)(C)C)cc1,363.18492,[M+H]+,20.0,val,COCCCn1c(SCC(N)=O)nnc1-c1ccc(C(C)(C)C)cc1 +477247,COCCCn1c(SCC(N)=O)nnc1-c1ccc(C(C)(C)C)cc1,363.18492,[M+H]+,45.0,val,COCCCn1c(SCC(N)=O)nnc1-c1ccc(C(C)(C)C)cc1 +477248,CCCCN(CCCC)C(=O)CSc1nc2sc(C)c(C)c2c(=O)[nH]1,380.14719,[M-H]-,20.0,val,CCCCN(CCCC)C(=O)CSc1nc2sc(C)c(C)c2c(=O)[nH]1 +477249,CCCCN(CCCC)C(=O)CSc1nc2sc(C)c(C)c2c(=O)[nH]1,380.14719,[M-H]-,20.0,val,CCCCN(CCCC)C(=O)CSc1nc2sc(C)c(C)c2c(=O)[nH]1 +477250,CCCCN(CCCC)C(=O)CSc1nc2sc(C)c(C)c2c(=O)[nH]1,380.14719,[M-H]-,60.0,val,CCCCN(CCCC)C(=O)CSc1nc2sc(C)c(C)c2c(=O)[nH]1 +477251,CCCCN(CCCC)C(=O)CSc1nc2sc(C)c(C)c2c(=O)[nH]1,380.14719,[M-H]-,30.0,val,CCCCN(CCCC)C(=O)CSc1nc2sc(C)c(C)c2c(=O)[nH]1 +477252,CCCCN(CCCC)C(=O)CSc1nc2sc(C)c(C)c2c(=O)[nH]1,380.14719,[M-H]-,20.0,val,CCCCN(CCCC)C(=O)CSc1nc2sc(C)c(C)c2c(=O)[nH]1 +477253,CCCCN(CCCC)C(=O)CSc1nc2sc(C)c(C)c2c(=O)[nH]1,380.14719,[M-H]-,30.0,val,CCCCN(CCCC)C(=O)CSc1nc2sc(C)c(C)c2c(=O)[nH]1 +477254,CCCCN(CCCC)C(=O)CSc1nc2sc(C)c(C)c2c(=O)[nH]1,380.14719,[M-H]-,60.0,val,CCCCN(CCCC)C(=O)CSc1nc2sc(C)c(C)c2c(=O)[nH]1 +477255,CCCCN(CCCC)C(=O)CSc1nc2sc(C)c(C)c2c(=O)[nH]1,380.14719,[M-H]-,20.0,val,CCCCN(CCCC)C(=O)CSc1nc2sc(C)c(C)c2c(=O)[nH]1 +477256,CCCCN(CCCC)C(=O)CSc1nc2sc(C)c(C)c2c(=O)[nH]1,382.16174,[M+H]+,20.0,val,CCCCN(CCCC)C(=O)CSc1nc2sc(C)c(C)c2c(=O)[nH]1 +477257,CCCCN(CCCC)C(=O)CSc1nc2sc(C)c(C)c2c(=O)[nH]1,382.16174,[M+H]+,20.0,val,CCCCN(CCCC)C(=O)CSc1nc2sc(C)c(C)c2c(=O)[nH]1 +477258,CCCCN(CCCC)C(=O)CSc1nc2sc(C)c(C)c2c(=O)[nH]1,382.16174,[M+H]+,60.0,val,CCCCN(CCCC)C(=O)CSc1nc2sc(C)c(C)c2c(=O)[nH]1 +477259,CCCCN(CCCC)C(=O)CSc1nc2sc(C)c(C)c2c(=O)[nH]1,382.16174,[M+H]+,15.0,val,CCCCN(CCCC)C(=O)CSc1nc2sc(C)c(C)c2c(=O)[nH]1 +477260,CCCCN(CCCC)C(=O)CSc1nc2sc(C)c(C)c2c(=O)[nH]1,382.16174,[M+H]+,20.0,val,CCCCN(CCCC)C(=O)CSc1nc2sc(C)c(C)c2c(=O)[nH]1 +477261,CCCCN(CCCC)C(=O)CSc1nc2sc(C)c(C)c2c(=O)[nH]1,382.16174,[M+H]+,20.0,val,CCCCN(CCCC)C(=O)CSc1nc2sc(C)c(C)c2c(=O)[nH]1 +477262,CCCCN(CCCC)C(=O)CSc1nc2sc(C)c(C)c2c(=O)[nH]1,382.16174,[M+H]+,15.0,val,CCCCN(CCCC)C(=O)CSc1nc2sc(C)c(C)c2c(=O)[nH]1 +477263,CCCCN(CCCC)C(=O)CSc1nc2sc(C)c(C)c2c(=O)[nH]1,382.16174,[M+H]+,60.0,val,CCCCN(CCCC)C(=O)CSc1nc2sc(C)c(C)c2c(=O)[nH]1 +477264,CC(C)(C)OC(=O)NCCCNC(=O)c1cc(OC2CCSC2)ncc1,380.16495,[M-H]-,20.0,val,CC(C)(C)OC(=O)NCCCNC(=O)c1ccnc(OC2CCSC2)c1 +477265,CC(C)(C)OC(=O)NCCCNC(=O)c1cc(OC2CCSC2)ncc1,380.16495,[M-H]-,20.0,val,CC(C)(C)OC(=O)NCCCNC(=O)c1ccnc(OC2CCSC2)c1 +477266,CC(C)(C)OC(=O)NCCCNC(=O)c1cc(OC2CCSC2)ncc1,380.16495,[M-H]-,60.0,val,CC(C)(C)OC(=O)NCCCNC(=O)c1ccnc(OC2CCSC2)c1 +477267,CC(C)(C)OC(=O)NCCCNC(=O)c1cc(OC2CCSC2)ncc1,380.16495,[M-H]-,15.0,val,CC(C)(C)OC(=O)NCCCNC(=O)c1ccnc(OC2CCSC2)c1 +477268,CC(C)(C)OC(=O)NCCCNC(=O)c1cc(OC2CCSC2)ncc1,380.16495,[M-H]-,20.0,val,CC(C)(C)OC(=O)NCCCNC(=O)c1ccnc(OC2CCSC2)c1 +477269,CC(C)(C)OC(=O)NCCCNC(=O)c1cc(OC2CCSC2)ncc1,416.14163,[M+Cl]-,20.0,val,CC(C)(C)OC(=O)NCCCNC(=O)c1ccnc(OC2CCSC2)c1 +477270,CC(C)(C)OC(=O)NCCCNC(=O)c1cc(OC2CCSC2)ncc1,416.14163,[M+Cl]-,20.0,val,CC(C)(C)OC(=O)NCCCNC(=O)c1ccnc(OC2CCSC2)c1 +477271,CC(C)(C)OC(=O)NCCCNC(=O)c1cc(OC2CCSC2)ncc1,416.14163,[M+Cl]-,15.0,val,CC(C)(C)OC(=O)NCCCNC(=O)c1ccnc(OC2CCSC2)c1 +477272,CC(C)(C)OC(=O)NCCCNC(=O)c1cc(OC2CCSC2)ncc1,416.14163,[M+Cl]-,20.0,val,CC(C)(C)OC(=O)NCCCNC(=O)c1ccnc(OC2CCSC2)c1 +477273,CC(C)(C)OC(=O)NCCCNC(=O)c1cc(OC2CCSC2)ncc1,426.17043,[M+FA]-,20.0,val,CC(C)(C)OC(=O)NCCCNC(=O)c1ccnc(OC2CCSC2)c1 +477274,CC(C)(C)OC(=O)NCCCNC(=O)c1cc(OC2CCSC2)ncc1,426.17043,[M+FA]-,20.0,val,CC(C)(C)OC(=O)NCCCNC(=O)c1ccnc(OC2CCSC2)c1 +477275,CC(C)(C)OC(=O)NCCCNC(=O)c1cc(OC2CCSC2)ncc1,426.17043,[M+FA]-,60.0,val,CC(C)(C)OC(=O)NCCCNC(=O)c1ccnc(OC2CCSC2)c1 +477276,CC(C)(C)OC(=O)NCCCNC(=O)c1cc(OC2CCSC2)ncc1,426.17043,[M+FA]-,15.0,val,CC(C)(C)OC(=O)NCCCNC(=O)c1ccnc(OC2CCSC2)c1 +477277,CC(C)(C)OC(=O)NCCCNC(=O)c1cc(OC2CCSC2)ncc1,426.17043,[M+FA]-,20.0,val,CC(C)(C)OC(=O)NCCCNC(=O)c1ccnc(OC2CCSC2)c1 +477278,CC(C)(C)OC(=O)NCCCNC(=O)c1cc(OC2CCSC2)ncc1,426.17043,[M+FA]-,60.0,val,CC(C)(C)OC(=O)NCCCNC(=O)c1ccnc(OC2CCSC2)c1 +477279,CC(C)(C)OC(=O)NCCCNC(=O)c1cc(OC2CCSC2)ncc1,426.17043,[M+FA]-,15.0,val,CC(C)(C)OC(=O)NCCCNC(=O)c1ccnc(OC2CCSC2)c1 +477280,CC(C)(C)OC(=O)NCCCNC(=O)c1cc(OC2CCSC2)ncc1,426.17043,[M+FA]-,20.0,val,CC(C)(C)OC(=O)NCCCNC(=O)c1ccnc(OC2CCSC2)c1 +477281,CC(C)(C)OC(=O)NCCCNC(=O)c1cc(OC2CCSC2)ncc1,382.1795,[M+H]+,20.0,val,CC(C)(C)OC(=O)NCCCNC(=O)c1ccnc(OC2CCSC2)c1 +477282,CC(C)(C)OC(=O)NCCCNC(=O)c1cc(OC2CCSC2)ncc1,382.1795,[M+H]+,20.0,val,CC(C)(C)OC(=O)NCCCNC(=O)c1ccnc(OC2CCSC2)c1 +477283,CC(C)(C)OC(=O)NCCCNC(=O)c1cc(OC2CCSC2)ncc1,382.1795,[M+H]+,60.0,val,CC(C)(C)OC(=O)NCCCNC(=O)c1ccnc(OC2CCSC2)c1 +477284,CC(C)(C)OC(=O)NCCCNC(=O)c1cc(OC2CCSC2)ncc1,382.1795,[M+H]+,15.0,val,CC(C)(C)OC(=O)NCCCNC(=O)c1ccnc(OC2CCSC2)c1 +477285,CC(C)(C)OC(=O)NCCCNC(=O)c1cc(OC2CCSC2)ncc1,382.1795,[M+H]+,20.0,val,CC(C)(C)OC(=O)NCCCNC(=O)c1ccnc(OC2CCSC2)c1 +477286,CC(=O)N1CCN(CC#CCOC2CCN(c3nc(C)ns3)CC2)CC1,378.19582,[M+H]+,20.0,val,CC(=O)N1CCN(CC#CCOC2CCN(c3nc(C)ns3)CC2)CC1 +477287,CC(=O)N1CCN(CC#CCOC2CCN(c3nc(C)ns3)CC2)CC1,378.19582,[M+H]+,20.0,val,CC(=O)N1CCN(CC#CCOC2CCN(c3nc(C)ns3)CC2)CC1 +477288,CC(=O)N1CCN(CC#CCOC2CCN(c3nc(C)ns3)CC2)CC1,378.19582,[M+H]+,45.0,val,CC(=O)N1CCN(CC#CCOC2CCN(c3nc(C)ns3)CC2)CC1 +477289,CC(=O)N1CCN(CC#CCOC2CCN(c3nc(C)ns3)CC2)CC1,378.19582,[M+H]+,60.0,val,CC(=O)N1CCN(CC#CCOC2CCN(c3nc(C)ns3)CC2)CC1 +477290,CC(=O)N1CCN(CC#CCOC2CCN(c3nc(C)ns3)CC2)CC1,378.19582,[M+H]+,20.0,val,CC(=O)N1CCN(CC#CCOC2CCN(c3nc(C)ns3)CC2)CC1 +477291,CC(=O)N1CCN(CC#CCOC2CCN(c3nc(C)ns3)CC2)CC1,378.19582,[M+H]+,45.0,val,CC(=O)N1CCN(CC#CCOC2CCN(c3nc(C)ns3)CC2)CC1 +477292,CC(=O)N1CCN(CC#CCOC2CCN(c3nc(C)ns3)CC2)CC1,378.19582,[M+H]+,20.0,val,CC(=O)N1CCN(CC#CCOC2CCN(c3nc(C)ns3)CC2)CC1 +477293,CC(=O)N1CCN(CC#CCOC2CCN(c3nc(C)ns3)CC2)CC1,378.19582,[M+H]+,60.0,val,CC(=O)N1CCN(CC#CCOC2CCN(c3nc(C)ns3)CC2)CC1 +477294,CCCCOc1ccc(S(=O)(=O)Nc2cnc(N(C)C)nc2N(C)C)cc1,392.17619,[M-H]-,20.0,val,CCCCOc1ccc(S(=O)(=O)Nc2cnc(N(C)C)nc2N(C)C)cc1 +477295,CCCCOc1ccc(S(=O)(=O)Nc2cnc(N(C)C)nc2N(C)C)cc1,392.17619,[M-H]-,20.0,val,CCCCOc1ccc(S(=O)(=O)Nc2cnc(N(C)C)nc2N(C)C)cc1 +477296,CCCCOc1ccc(S(=O)(=O)Nc2cnc(N(C)C)nc2N(C)C)cc1,392.17619,[M-H]-,60.0,val,CCCCOc1ccc(S(=O)(=O)Nc2cnc(N(C)C)nc2N(C)C)cc1 +477297,CCCCOc1ccc(S(=O)(=O)Nc2cnc(N(C)C)nc2N(C)C)cc1,392.17619,[M-H]-,20.0,val,CCCCOc1ccc(S(=O)(=O)Nc2cnc(N(C)C)nc2N(C)C)cc1 +477298,CCCCOc1ccc(S(=O)(=O)Nc2cnc(N(C)C)nc2N(C)C)cc1,392.17619,[M-H]-,45.0,val,CCCCOc1ccc(S(=O)(=O)Nc2cnc(N(C)C)nc2N(C)C)cc1 +477299,CCCCOc1ccc(S(=O)(=O)Nc2cnc(N(C)C)nc2N(C)C)cc1,394.19074,[M+H]+,20.0,val,CCCCOc1ccc(S(=O)(=O)Nc2cnc(N(C)C)nc2N(C)C)cc1 +477300,CCCCOc1ccc(S(=O)(=O)Nc2cnc(N(C)C)nc2N(C)C)cc1,394.19074,[M+H]+,20.0,val,CCCCOc1ccc(S(=O)(=O)Nc2cnc(N(C)C)nc2N(C)C)cc1 +477301,CCCCOc1ccc(S(=O)(=O)Nc2cnc(N(C)C)nc2N(C)C)cc1,394.19074,[M+H]+,60.0,val,CCCCOc1ccc(S(=O)(=O)Nc2cnc(N(C)C)nc2N(C)C)cc1 +477302,CCCCOc1ccc(S(=O)(=O)Nc2cnc(N(C)C)nc2N(C)C)cc1,394.19074,[M+H]+,30.0,val,CCCCOc1ccc(S(=O)(=O)Nc2cnc(N(C)C)nc2N(C)C)cc1 +477303,CCCCOc1ccc(S(=O)(=O)Nc2cnc(N(C)C)nc2N(C)C)cc1,394.19074,[M+H]+,20.0,val,CCCCOc1ccc(S(=O)(=O)Nc2cnc(N(C)C)nc2N(C)C)cc1 +477304,CCCCOc1ccc(S(=O)(=O)Nc2cnc(N(C)C)nc2N(C)C)cc1,394.19074,[M+H]+,60.0,val,CCCCOc1ccc(S(=O)(=O)Nc2cnc(N(C)C)nc2N(C)C)cc1 +477305,CCCCOc1ccc(S(=O)(=O)Nc2cnc(N(C)C)nc2N(C)C)cc1,394.19074,[M+H]+,30.0,val,CCCCOc1ccc(S(=O)(=O)Nc2cnc(N(C)C)nc2N(C)C)cc1 +477306,CCCCOc1ccc(S(=O)(=O)Nc2cnc(N(C)C)nc2N(C)C)cc1,394.19074,[M+H]+,20.0,val,CCCCOc1ccc(S(=O)(=O)Nc2cnc(N(C)C)nc2N(C)C)cc1 +477307,CCN1CCCCC1CNC(=O)NCC(CO)c1ccc(F)cc1,382.21476,[M+FA]-,20.0,val,CCN1CCCCC1CNC(=O)NCC(CO)c1ccc(F)cc1 +477308,CCN1CCCCC1CNC(=O)NCC(CO)c1ccc(F)cc1,382.21476,[M+FA]-,20.0,val,CCN1CCCCC1CNC(=O)NCC(CO)c1ccc(F)cc1 +477309,CCN1CCCCC1CNC(=O)NCC(CO)c1ccc(F)cc1,382.21476,[M+FA]-,60.0,val,CCN1CCCCC1CNC(=O)NCC(CO)c1ccc(F)cc1 +477310,CCN1CCCCC1CNC(=O)NCC(CO)c1ccc(F)cc1,382.21476,[M+FA]-,15.0,val,CCN1CCCCC1CNC(=O)NCC(CO)c1ccc(F)cc1 +477311,CCN1CCCCC1CNC(=O)NCC(CO)c1ccc(F)cc1,382.21476,[M+FA]-,20.0,val,CCN1CCCCC1CNC(=O)NCC(CO)c1ccc(F)cc1 +477312,CCN1CCCCC1CNC(=O)NCC(CO)c1ccc(F)cc1,382.21476,[M+FA]-,60.0,val,CCN1CCCCC1CNC(=O)NCC(CO)c1ccc(F)cc1 +477313,CCN1CCCCC1CNC(=O)NCC(CO)c1ccc(F)cc1,382.21476,[M+FA]-,15.0,val,CCN1CCCCC1CNC(=O)NCC(CO)c1ccc(F)cc1 +477314,CCN1CCCCC1CNC(=O)NCC(CO)c1ccc(F)cc1,382.21476,[M+FA]-,20.0,val,CCN1CCCCC1CNC(=O)NCC(CO)c1ccc(F)cc1 +477315,CCN1CCCCC1CNC(=O)NCC(CO)c1ccc(F)cc1,338.22383,[M+H]+,20.0,val,CCN1CCCCC1CNC(=O)NCC(CO)c1ccc(F)cc1 +477316,CCN1CCCCC1CNC(=O)NCC(CO)c1ccc(F)cc1,338.22383,[M+H]+,20.0,val,CCN1CCCCC1CNC(=O)NCC(CO)c1ccc(F)cc1 +477317,CCN1CCCCC1CNC(=O)NCC(CO)c1ccc(F)cc1,338.22383,[M+H]+,60.0,val,CCN1CCCCC1CNC(=O)NCC(CO)c1ccc(F)cc1 +477318,CCN1CCCCC1CNC(=O)NCC(CO)c1ccc(F)cc1,338.22383,[M+H]+,30.0,val,CCN1CCCCC1CNC(=O)NCC(CO)c1ccc(F)cc1 +477319,CCN1CCCCC1CNC(=O)NCC(CO)c1ccc(F)cc1,338.22383,[M+H]+,20.0,val,CCN1CCCCC1CNC(=O)NCC(CO)c1ccc(F)cc1 +477320,CCN1CCCCC1CNC(=O)NCC(CO)c1ccc(F)cc1,338.22383,[M+H]+,60.0,val,CCN1CCCCC1CNC(=O)NCC(CO)c1ccc(F)cc1 +477321,CCN1CCCCC1CNC(=O)NCC(CO)c1ccc(F)cc1,338.22383,[M+H]+,30.0,val,CCN1CCCCC1CNC(=O)NCC(CO)c1ccc(F)cc1 +477322,CCN1CCCCC1CNC(=O)NCC(CO)c1ccc(F)cc1,338.22383,[M+H]+,20.0,val,CCN1CCCCC1CNC(=O)NCC(CO)c1ccc(F)cc1 +477323,Cc1nn(CCO)c(C)c1CN[C@@H]1CCN(c2cc(=O)n(C)c(=O)n2C)C1,411.19169,[M+Cl]-,20.0,val,Cc1nn(CCO)c(C)c1CN[C@@H]1CCN(c2cc(=O)n(C)c(=O)n2C)C1 +477324,Cc1nn(CCO)c(C)c1CN[C@@H]1CCN(c2cc(=O)n(C)c(=O)n2C)C1,411.19169,[M+Cl]-,20.0,val,Cc1nn(CCO)c(C)c1CN[C@@H]1CCN(c2cc(=O)n(C)c(=O)n2C)C1 +477325,Cc1nn(CCO)c(C)c1CN[C@@H]1CCN(c2cc(=O)n(C)c(=O)n2C)C1,411.19169,[M+Cl]-,15.0,val,Cc1nn(CCO)c(C)c1CN[C@@H]1CCN(c2cc(=O)n(C)c(=O)n2C)C1 +477326,Cc1nn(CCO)c(C)c1CN[C@@H]1CCN(c2cc(=O)n(C)c(=O)n2C)C1,411.19169,[M+Cl]-,20.0,val,Cc1nn(CCO)c(C)c1CN[C@@H]1CCN(c2cc(=O)n(C)c(=O)n2C)C1 +477327,Cc1nn(CCO)c(C)c1CN[C@@H]1CCN(c2cc(=O)n(C)c(=O)n2C)C1,421.22049,[M+FA]-,20.0,val,Cc1nn(CCO)c(C)c1CN[C@@H]1CCN(c2cc(=O)n(C)c(=O)n2C)C1 +477328,Cc1nn(CCO)c(C)c1CN[C@@H]1CCN(c2cc(=O)n(C)c(=O)n2C)C1,421.22049,[M+FA]-,60.0,val,Cc1nn(CCO)c(C)c1CN[C@@H]1CCN(c2cc(=O)n(C)c(=O)n2C)C1 +477329,Cc1nn(CCO)c(C)c1CN[C@@H]1CCN(c2cc(=O)n(C)c(=O)n2C)C1,421.22049,[M+FA]-,15.0,val,Cc1nn(CCO)c(C)c1CN[C@@H]1CCN(c2cc(=O)n(C)c(=O)n2C)C1 +477330,Cc1nn(CCO)c(C)c1CN[C@@H]1CCN(c2cc(=O)n(C)c(=O)n2C)C1,421.22049,[M+FA]-,20.0,val,Cc1nn(CCO)c(C)c1CN[C@@H]1CCN(c2cc(=O)n(C)c(=O)n2C)C1 +477331,Cc1nn(CCO)c(C)c1CN[C@@H]1CCN(c2cc(=O)n(C)c(=O)n2C)C1,421.22049,[M+FA]-,60.0,val,Cc1nn(CCO)c(C)c1CN[C@@H]1CCN(c2cc(=O)n(C)c(=O)n2C)C1 +477332,Cc1nn(CCO)c(C)c1CN[C@@H]1CCN(c2cc(=O)n(C)c(=O)n2C)C1,421.22049,[M+FA]-,15.0,val,Cc1nn(CCO)c(C)c1CN[C@@H]1CCN(c2cc(=O)n(C)c(=O)n2C)C1 +477333,Cc1nn(CCO)c(C)c1CN[C@@H]1CCN(c2cc(=O)n(C)c(=O)n2C)C1,421.22049,[M+FA]-,20.0,val,Cc1nn(CCO)c(C)c1CN[C@@H]1CCN(c2cc(=O)n(C)c(=O)n2C)C1 +477334,Cc1nn(CCO)c(C)c1CN[C@@H]1CCN(c2cc(=O)n(C)c(=O)n2C)C1,377.22956,[M+H]+,20.0,val,Cc1nn(CCO)c(C)c1CN[C@@H]1CCN(c2cc(=O)n(C)c(=O)n2C)C1 +477335,Cc1nn(CCO)c(C)c1CN[C@@H]1CCN(c2cc(=O)n(C)c(=O)n2C)C1,377.22956,[M+H]+,20.0,val,Cc1nn(CCO)c(C)c1CN[C@@H]1CCN(c2cc(=O)n(C)c(=O)n2C)C1 +477336,Cc1nn(CCO)c(C)c1CN[C@@H]1CCN(c2cc(=O)n(C)c(=O)n2C)C1,377.22956,[M+H]+,60.0,val,Cc1nn(CCO)c(C)c1CN[C@@H]1CCN(c2cc(=O)n(C)c(=O)n2C)C1 +477337,Cc1nn(CCO)c(C)c1CN[C@@H]1CCN(c2cc(=O)n(C)c(=O)n2C)C1,377.22956,[M+H]+,15.0,val,Cc1nn(CCO)c(C)c1CN[C@@H]1CCN(c2cc(=O)n(C)c(=O)n2C)C1 +477338,Cc1nn(CCO)c(C)c1CN[C@@H]1CCN(c2cc(=O)n(C)c(=O)n2C)C1,377.22956,[M+H]+,20.0,val,Cc1nn(CCO)c(C)c1CN[C@@H]1CCN(c2cc(=O)n(C)c(=O)n2C)C1 +477339,COCCN1CCN(C(=O)Nc2cnc(N3CCN(S(C)(=O)=O)CC3)cc2)CC1=O,439.17691,[M-H]-,20.0,val,COCCN1CCN(C(=O)Nc2ccc(N3CCN(S(C)(=O)=O)CC3)nc2)CC1=O +477340,COCCN1CCN(C(=O)Nc2cnc(N3CCN(S(C)(=O)=O)CC3)cc2)CC1=O,439.17691,[M-H]-,20.0,val,COCCN1CCN(C(=O)Nc2ccc(N3CCN(S(C)(=O)=O)CC3)nc2)CC1=O +477341,COCCN1CCN(C(=O)Nc2cnc(N3CCN(S(C)(=O)=O)CC3)cc2)CC1=O,439.17691,[M-H]-,60.0,val,COCCN1CCN(C(=O)Nc2ccc(N3CCN(S(C)(=O)=O)CC3)nc2)CC1=O +477342,COCCN1CCN(C(=O)Nc2cnc(N3CCN(S(C)(=O)=O)CC3)cc2)CC1=O,439.17691,[M-H]-,20.0,val,COCCN1CCN(C(=O)Nc2ccc(N3CCN(S(C)(=O)=O)CC3)nc2)CC1=O +477343,COCCN1CCN(C(=O)Nc2cnc(N3CCN(S(C)(=O)=O)CC3)cc2)CC1=O,439.17691,[M-H]-,45.0,val,COCCN1CCN(C(=O)Nc2ccc(N3CCN(S(C)(=O)=O)CC3)nc2)CC1=O +477344,COCCN1CCN(C(=O)Nc2cnc(N3CCN(S(C)(=O)=O)CC3)cc2)CC1=O,485.18239,[M+FA]-,20.0,val,COCCN1CCN(C(=O)Nc2ccc(N3CCN(S(C)(=O)=O)CC3)nc2)CC1=O +477345,COCCN1CCN(C(=O)Nc2cnc(N3CCN(S(C)(=O)=O)CC3)cc2)CC1=O,485.18239,[M+FA]-,20.0,val,COCCN1CCN(C(=O)Nc2ccc(N3CCN(S(C)(=O)=O)CC3)nc2)CC1=O +477346,COCCN1CCN(C(=O)Nc2cnc(N3CCN(S(C)(=O)=O)CC3)cc2)CC1=O,485.18239,[M+FA]-,60.0,val,COCCN1CCN(C(=O)Nc2ccc(N3CCN(S(C)(=O)=O)CC3)nc2)CC1=O +477347,COCCN1CCN(C(=O)Nc2cnc(N3CCN(S(C)(=O)=O)CC3)cc2)CC1=O,485.18239,[M+FA]-,20.0,val,COCCN1CCN(C(=O)Nc2ccc(N3CCN(S(C)(=O)=O)CC3)nc2)CC1=O +477348,COCCN1CCN(C(=O)Nc2cnc(N3CCN(S(C)(=O)=O)CC3)cc2)CC1=O,441.19146,[M+H]+,20.0,val,COCCN1CCN(C(=O)Nc2ccc(N3CCN(S(C)(=O)=O)CC3)nc2)CC1=O +477349,COCCN1CCN(C(=O)Nc2cnc(N3CCN(S(C)(=O)=O)CC3)cc2)CC1=O,441.19146,[M+H]+,20.0,val,COCCN1CCN(C(=O)Nc2ccc(N3CCN(S(C)(=O)=O)CC3)nc2)CC1=O +477350,COCCN1CCN(C(=O)Nc2cnc(N3CCN(S(C)(=O)=O)CC3)cc2)CC1=O,441.19146,[M+H]+,60.0,val,COCCN1CCN(C(=O)Nc2ccc(N3CCN(S(C)(=O)=O)CC3)nc2)CC1=O +477351,COCCN1CCN(C(=O)Nc2cnc(N3CCN(S(C)(=O)=O)CC3)cc2)CC1=O,441.19146,[M+H]+,30.0,val,COCCN1CCN(C(=O)Nc2ccc(N3CCN(S(C)(=O)=O)CC3)nc2)CC1=O +477352,COCCN1CCN(C(=O)Nc2cnc(N3CCN(S(C)(=O)=O)CC3)cc2)CC1=O,441.19146,[M+H]+,20.0,val,COCCN1CCN(C(=O)Nc2ccc(N3CCN(S(C)(=O)=O)CC3)nc2)CC1=O +477353,CCCNC(=O)[C@H]1O[C@@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)CC,382.19836,[M-H]-,20.0,val,CCCNC(=O)[C@H]1O[C@@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)CC +477354,CCCNC(=O)[C@H]1O[C@@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)CC,382.19836,[M-H]-,20.0,val,CCCNC(=O)[C@H]1O[C@@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)CC +477355,CCCNC(=O)[C@H]1O[C@@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)CC,382.19836,[M-H]-,60.0,val,CCCNC(=O)[C@H]1O[C@@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)CC +477356,CCCNC(=O)[C@H]1O[C@@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)CC,382.19836,[M-H]-,30.0,val,CCCNC(=O)[C@H]1O[C@@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)CC +477357,CCCNC(=O)[C@H]1O[C@@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)CC,382.19836,[M-H]-,20.0,val,CCCNC(=O)[C@H]1O[C@@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)CC +477358,CCCNC(=O)[C@H]1O[C@@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)CC,384.21291,[M+H]+,20.0,val,CCCNC(=O)[C@H]1O[C@@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)CC +477359,CCCNC(=O)[C@H]1O[C@@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)CC,384.21291,[M+H]+,20.0,val,CCCNC(=O)[C@H]1O[C@@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)CC +477360,CCCNC(=O)[C@H]1O[C@@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)CC,384.21291,[M+H]+,60.0,val,CCCNC(=O)[C@H]1O[C@@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)CC +477361,CCCNC(=O)[C@H]1O[C@@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)CC,384.21291,[M+H]+,15.0,val,CCCNC(=O)[C@H]1O[C@@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)CC +477362,CCCNC(=O)[C@H]1O[C@@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)CC,384.21291,[M+H]+,20.0,val,CCCNC(=O)[C@H]1O[C@@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)CC +477363,O=C(NC1CCC2(CCOCC2)CC1)[C@]12CCC[C@H]1NCC2,307.238,[M+H]+,20.0,val,O=C(NC1CCC2(CCOCC2)CC1)[C@]12CCC[C@H]1NCC2 +477364,O=C(NC1CCC2(CCOCC2)CC1)[C@]12CCC[C@H]1NCC2,307.238,[M+H]+,20.0,val,O=C(NC1CCC2(CCOCC2)CC1)[C@]12CCC[C@H]1NCC2 +477365,O=C(NC1CCC2(CCOCC2)CC1)[C@]12CCC[C@H]1NCC2,307.238,[M+H]+,60.0,val,O=C(NC1CCC2(CCOCC2)CC1)[C@]12CCC[C@H]1NCC2 +477366,O=C(NC1CCC2(CCOCC2)CC1)[C@]12CCC[C@H]1NCC2,307.238,[M+H]+,20.0,val,O=C(NC1CCC2(CCOCC2)CC1)[C@]12CCC[C@H]1NCC2 +477367,O=C(NC1CCC2(CCOCC2)CC1)[C@]12CCC[C@H]1NCC2,307.238,[M+H]+,45.0,val,O=C(NC1CCC2(CCOCC2)CC1)[C@]12CCC[C@H]1NCC2 +477368,O=C(NC1CCC2(CCOCC2)CC1)[C@]12CCC[C@H]1NCC2,307.238,[M+H]+,60.0,val,O=C(NC1CCC2(CCOCC2)CC1)[C@]12CCC[C@H]1NCC2 +477369,O=C(NC1CCC2(CCOCC2)CC1)[C@]12CCC[C@H]1NCC2,307.238,[M+H]+,20.0,val,O=C(NC1CCC2(CCOCC2)CC1)[C@]12CCC[C@H]1NCC2 +477370,O=C(NC1CCC2(CCOCC2)CC1)[C@]12CCC[C@H]1NCC2,307.238,[M+H]+,45.0,val,O=C(NC1CCC2(CCOCC2)CC1)[C@]12CCC[C@H]1NCC2 +477371,CCCCN(CCCC)CCCOC(=O)c1ccc(N)cc1,307.238,[M+H]+,20.0,val,CCCCN(CCCC)CCCOC(=O)c1ccc(N)cc1 +477372,CCCCN(CCCC)CCCOC(=O)c1ccc(N)cc1,307.238,[M+H]+,20.0,val,CCCCN(CCCC)CCCOC(=O)c1ccc(N)cc1 +477373,CCCCN(CCCC)CCCOC(=O)c1ccc(N)cc1,307.238,[M+H]+,60.0,val,CCCCN(CCCC)CCCOC(=O)c1ccc(N)cc1 +477374,CCCCN(CCCC)CCCOC(=O)c1ccc(N)cc1,307.238,[M+H]+,30.0,val,CCCCN(CCCC)CCCOC(=O)c1ccc(N)cc1 +477375,CCCCN(CCCC)CCCOC(=O)c1ccc(N)cc1,307.238,[M+H]+,20.0,val,CCCCN(CCCC)CCCOC(=O)c1ccc(N)cc1 +477376,CCCCN(CCCC)CCCOC(=O)c1ccc(N)cc1,307.238,[M+H]+,60.0,val,CCCCN(CCCC)CCCOC(=O)c1ccc(N)cc1 +477377,CCCCN(CCCC)CCCOC(=O)c1ccc(N)cc1,307.238,[M+H]+,30.0,val,CCCCN(CCCC)CCCOC(=O)c1ccc(N)cc1 +477378,CCCCN(CCCC)CCCOC(=O)c1ccc(N)cc1,307.238,[M+H]+,20.0,val,CCCCN(CCCC)CCCOC(=O)c1ccc(N)cc1 +477379,CC(C)[C@H]1COC(C2(C3=N[C@@H](C(C)C)CO3)CCCCC2)=N1,307.238,[M+H]+,20.0,val,CC(C)[C@H]1COC(C2(C3=N[C@@H](C(C)C)CO3)CCCCC2)=N1 +477380,CC(C)[C@H]1COC(C2(C3=N[C@@H](C(C)C)CO3)CCCCC2)=N1,307.238,[M+H]+,20.0,val,CC(C)[C@H]1COC(C2(C3=N[C@@H](C(C)C)CO3)CCCCC2)=N1 +477381,CC(C)[C@H]1COC(C2(C3=N[C@@H](C(C)C)CO3)CCCCC2)=N1,307.238,[M+H]+,60.0,val,CC(C)[C@H]1COC(C2(C3=N[C@@H](C(C)C)CO3)CCCCC2)=N1 +477382,CC(C)[C@H]1COC(C2(C3=N[C@@H](C(C)C)CO3)CCCCC2)=N1,307.238,[M+H]+,20.0,val,CC(C)[C@H]1COC(C2(C3=N[C@@H](C(C)C)CO3)CCCCC2)=N1 +477383,CC(C)[C@H]1COC(C2(C3=N[C@@H](C(C)C)CO3)CCCCC2)=N1,307.238,[M+H]+,45.0,val,CC(C)[C@H]1COC(C2(C3=N[C@@H](C(C)C)CO3)CCCCC2)=N1 +477384,CC12CCC(C(=O)NCCN3CCCCC3)(CC1=O)C2(C)C,307.238,[M+H]+,20.0,val,CC12CCC(C(=O)NCCN3CCCCC3)(CC1=O)C2(C)C +477385,CC12CCC(C(=O)NCCN3CCCCC3)(CC1=O)C2(C)C,307.238,[M+H]+,20.0,val,CC12CCC(C(=O)NCCN3CCCCC3)(CC1=O)C2(C)C +477386,CC12CCC(C(=O)NCCN3CCCCC3)(CC1=O)C2(C)C,307.238,[M+H]+,45.0,val,CC12CCC(C(=O)NCCN3CCCCC3)(CC1=O)C2(C)C +477387,CC12CCC(C(=O)NCCN3CCCCC3)(CC1=O)C2(C)C,307.238,[M+H]+,60.0,val,CC12CCC(C(=O)NCCN3CCCCC3)(CC1=O)C2(C)C +477388,CC12CCC(C(=O)NCCN3CCCCC3)(CC1=O)C2(C)C,307.238,[M+H]+,20.0,val,CC12CCC(C(=O)NCCN3CCCCC3)(CC1=O)C2(C)C +477389,CC12CCC(C(=O)NCCN3CCCCC3)(CC1=O)C2(C)C,307.238,[M+H]+,60.0,val,CC12CCC(C(=O)NCCN3CCCCC3)(CC1=O)C2(C)C +477390,CC12CCC(C(=O)NCCN3CCCCC3)(CC1=O)C2(C)C,307.238,[M+H]+,20.0,val,CC12CCC(C(=O)NCCN3CCCCC3)(CC1=O)C2(C)C +477391,CC12CCC(C(=O)NCCN3CCCCC3)(CC1=O)C2(C)C,307.238,[M+H]+,45.0,val,CC12CCC(C(=O)NCCN3CCCCC3)(CC1=O)C2(C)C +477392,CC(C)[C@H]1COC(C2(C3=N[C@@H](C(C)C)CO3)CCCCC2)=N1,307.238,[M+H]+,20.0,val,CC(C)[C@H]1COC(C2(C3=N[C@@H](C(C)C)CO3)CCCCC2)=N1 +477393,CC(C)[C@H]1COC(C2(C3=N[C@@H](C(C)C)CO3)CCCCC2)=N1,307.238,[M+H]+,20.0,val,CC(C)[C@H]1COC(C2(C3=N[C@@H](C(C)C)CO3)CCCCC2)=N1 +477394,CC(C)[C@H]1COC(C2(C3=N[C@@H](C(C)C)CO3)CCCCC2)=N1,307.238,[M+H]+,45.0,val,CC(C)[C@H]1COC(C2(C3=N[C@@H](C(C)C)CO3)CCCCC2)=N1 +477395,CC(C)[C@H]1COC(C2(C3=N[C@@H](C(C)C)CO3)CCCCC2)=N1,307.238,[M+H]+,60.0,val,CC(C)[C@H]1COC(C2(C3=N[C@@H](C(C)C)CO3)CCCCC2)=N1 +477396,CC(C)[C@H]1COC(C2(C3=N[C@@H](C(C)C)CO3)CCCCC2)=N1,307.238,[M+H]+,20.0,val,CC(C)[C@H]1COC(C2(C3=N[C@@H](C(C)C)CO3)CCCCC2)=N1 +477397,Cc1ccc(C(C)C)c(OCCOCCN2CCNCC2)c1,307.238,[M+H]+,20.0,val,Cc1ccc(C(C)C)c(OCCOCCN2CCNCC2)c1 +477398,Cc1ccc(C(C)C)c(OCCOCCN2CCNCC2)c1,307.238,[M+H]+,20.0,val,Cc1ccc(C(C)C)c(OCCOCCN2CCNCC2)c1 +477399,Cc1ccc(C(C)C)c(OCCOCCN2CCNCC2)c1,307.238,[M+H]+,45.0,val,Cc1ccc(C(C)C)c(OCCOCCN2CCNCC2)c1 +477400,Cc1ccc(C(C)C)c(OCCOCCN2CCNCC2)c1,307.238,[M+H]+,60.0,val,Cc1ccc(C(C)C)c(OCCOCCN2CCNCC2)c1 +477401,Cc1ccc(C(C)C)c(OCCOCCN2CCNCC2)c1,307.238,[M+H]+,20.0,val,Cc1ccc(C(C)C)c(OCCOCCN2CCNCC2)c1 +477402,Cc1ccc(C(C)C)c(OCCOCCN2CCNCC2)c1,307.238,[M+H]+,20.0,val,Cc1ccc(C(C)C)c(OCCOCCN2CCNCC2)c1 +477403,Cc1ccc(C(C)C)c(OCCOCCN2CCNCC2)c1,307.238,[M+H]+,45.0,val,Cc1ccc(C(C)C)c(OCCOCCN2CCNCC2)c1 +477404,Cc1ccc(C(C)C)c(OCCOCCN2CCNCC2)c1,307.238,[M+H]+,60.0,val,Cc1ccc(C(C)C)c(OCCOCCN2CCNCC2)c1 +477405,O=C(C1CCC(C(=O)N2CCCCC2)CC1)N1CCCCC1,307.238,[M+H]+,20.0,val,O=C(C1CCC(C(=O)N2CCCCC2)CC1)N1CCCCC1 +477406,O=C(C1CCC(C(=O)N2CCCCC2)CC1)N1CCCCC1,307.238,[M+H]+,20.0,val,O=C(C1CCC(C(=O)N2CCCCC2)CC1)N1CCCCC1 +477407,O=C(C1CCC(C(=O)N2CCCCC2)CC1)N1CCCCC1,307.238,[M+H]+,60.0,val,O=C(C1CCC(C(=O)N2CCCCC2)CC1)N1CCCCC1 +477408,O=C(C1CCC(C(=O)N2CCCCC2)CC1)N1CCCCC1,307.238,[M+H]+,30.0,val,O=C(C1CCC(C(=O)N2CCCCC2)CC1)N1CCCCC1 +477409,O=C(C1CCC(C(=O)N2CCCCC2)CC1)N1CCCCC1,307.238,[M+H]+,20.0,val,O=C(C1CCC(C(=O)N2CCCCC2)CC1)N1CCCCC1 +477410,O=C(C1CCC(C(=O)N2CCCCC2)CC1)N1CCCCC1,307.238,[M+H]+,30.0,val,O=C(C1CCC(C(=O)N2CCCCC2)CC1)N1CCCCC1 +477411,O=C(C1CCC(C(=O)N2CCCCC2)CC1)N1CCCCC1,307.238,[M+H]+,20.0,val,O=C(C1CCC(C(=O)N2CCCCC2)CC1)N1CCCCC1 +477412,O=C(C1CCC(C(=O)N2CCCCC2)CC1)N1CCCCC1,307.238,[M+H]+,60.0,val,O=C(C1CCC(C(=O)N2CCCCC2)CC1)N1CCCCC1 +477413,CC(C)(C)C(=O)N1CCN(c2nc(CN3CCCCC3)cs2)CC1,351.22131,[M+H]+,20.0,val,CC(C)(C)C(=O)N1CCN(c2nc(CN3CCCCC3)cs2)CC1 +477414,CC(C)(C)C(=O)N1CCN(c2nc(CN3CCCCC3)cs2)CC1,351.22131,[M+H]+,20.0,val,CC(C)(C)C(=O)N1CCN(c2nc(CN3CCCCC3)cs2)CC1 +477415,CC(C)(C)C(=O)N1CCN(c2nc(CN3CCCCC3)cs2)CC1,351.22131,[M+H]+,45.0,val,CC(C)(C)C(=O)N1CCN(c2nc(CN3CCCCC3)cs2)CC1 +477416,CC(C)(C)C(=O)N1CCN(c2nc(CN3CCCCC3)cs2)CC1,351.22131,[M+H]+,60.0,val,CC(C)(C)C(=O)N1CCN(c2nc(CN3CCCCC3)cs2)CC1 +477417,CC(C)(C)C(=O)N1CCN(c2nc(CN3CCCCC3)cs2)CC1,351.22131,[M+H]+,20.0,val,CC(C)(C)C(=O)N1CCN(c2nc(CN3CCCCC3)cs2)CC1 +477418,CC(C)(C)C(=O)N1CCN(c2nc(CN3CCCCC3)cs2)CC1,351.22131,[M+H]+,45.0,val,CC(C)(C)C(=O)N1CCN(c2nc(CN3CCCCC3)cs2)CC1 +477419,CC(C)(C)C(=O)N1CCN(c2nc(CN3CCCCC3)cs2)CC1,351.22131,[M+H]+,20.0,val,CC(C)(C)C(=O)N1CCN(c2nc(CN3CCCCC3)cs2)CC1 +477420,CC(C)(C)C(=O)N1CCN(c2nc(CN3CCCCC3)cs2)CC1,351.22131,[M+H]+,60.0,val,CC(C)(C)C(=O)N1CCN(c2nc(CN3CCCCC3)cs2)CC1 +477421,O=C(NCCN1CCC(O)CC1)C1CCCC2CCCCC21,309.25365,[M+H]+,20.0,val,O=C(NCCN1CCC(O)CC1)C1CCCC2CCCCC21 +477422,O=C(NCCN1CCC(O)CC1)C1CCCC2CCCCC21,309.25365,[M+H]+,20.0,val,O=C(NCCN1CCC(O)CC1)C1CCCC2CCCCC21 +477423,O=C(NCCN1CCC(O)CC1)C1CCCC2CCCCC21,309.25365,[M+H]+,60.0,val,O=C(NCCN1CCC(O)CC1)C1CCCC2CCCCC21 +477424,O=C(NCCN1CCC(O)CC1)C1CCCC2CCCCC21,309.25365,[M+H]+,20.0,val,O=C(NCCN1CCC(O)CC1)C1CCCC2CCCCC21 +477425,O=C(NCCN1CCC(O)CC1)C1CCCC2CCCCC21,309.25365,[M+H]+,45.0,val,O=C(NCCN1CCC(O)CC1)C1CCCC2CCCCC21 +477426,O=C(NCCN1CCC(O)CC1)C1CCCC2CCCCC21,309.25365,[M+H]+,60.0,val,O=C(NCCN1CCC(O)CC1)C1CCCC2CCCCC21 +477427,O=C(NCCN1CCC(O)CC1)C1CCCC2CCCCC21,309.25365,[M+H]+,20.0,val,O=C(NCCN1CCC(O)CC1)C1CCCC2CCCCC21 +477428,O=C(NCCN1CCC(O)CC1)C1CCCC2CCCCC21,309.25365,[M+H]+,45.0,val,O=C(NCCN1CCC(O)CC1)C1CCCC2CCCCC21 +477429,O=C(NCCCCNC(=O)C1CCCCC1)C1CCCCC1,353.24458,[M+FA]-,20.0,val,O=C(NCCCCNC(=O)C1CCCCC1)C1CCCCC1 +477430,O=C(NCCCCNC(=O)C1CCCCC1)C1CCCCC1,353.24458,[M+FA]-,20.0,val,O=C(NCCCCNC(=O)C1CCCCC1)C1CCCCC1 +477431,O=C(NCCCCNC(=O)C1CCCCC1)C1CCCCC1,353.24458,[M+FA]-,60.0,val,O=C(NCCCCNC(=O)C1CCCCC1)C1CCCCC1 +477432,O=C(NCCCCNC(=O)C1CCCCC1)C1CCCCC1,353.24458,[M+FA]-,15.0,val,O=C(NCCCCNC(=O)C1CCCCC1)C1CCCCC1 +477433,O=C(NCCCCNC(=O)C1CCCCC1)C1CCCCC1,353.24458,[M+FA]-,20.0,val,O=C(NCCCCNC(=O)C1CCCCC1)C1CCCCC1 +477434,O=C(CC1CCCC1)NCC1CCN(C2CCOCC2)CC1,309.25365,[M+H]+,20.0,val,O=C(CC1CCCC1)NCC1CCN(C2CCOCC2)CC1 +477435,O=C(CC1CCCC1)NCC1CCN(C2CCOCC2)CC1,309.25365,[M+H]+,20.0,val,O=C(CC1CCCC1)NCC1CCN(C2CCOCC2)CC1 +477436,O=C(CC1CCCC1)NCC1CCN(C2CCOCC2)CC1,309.25365,[M+H]+,60.0,val,O=C(CC1CCCC1)NCC1CCN(C2CCOCC2)CC1 +477437,O=C(CC1CCCC1)NCC1CCN(C2CCOCC2)CC1,309.25365,[M+H]+,20.0,val,O=C(CC1CCCC1)NCC1CCN(C2CCOCC2)CC1 +477438,O=C(CC1CCCC1)NCC1CCN(C2CCOCC2)CC1,309.25365,[M+H]+,60.0,val,O=C(CC1CCCC1)NCC1CCN(C2CCOCC2)CC1 +477439,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@@H]([C@H](O)[C@@H](O)C=O)[C@H](O)CO)O[C@H](CO)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O,533.17232,[M+FA]-,20.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@@H]([C@H](O)[C@@H](O)C=O)[C@H](O)CO)O[C@H](CO)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O +477440,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@@H]([C@H](O)[C@@H](O)C=O)[C@H](O)CO)O[C@H](CO)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O,533.17232,[M+FA]-,20.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@@H]([C@H](O)[C@@H](O)C=O)[C@H](O)CO)O[C@H](CO)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O +477441,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@@H]([C@H](O)[C@@H](O)C=O)[C@H](O)CO)O[C@H](CO)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O,533.17232,[M+FA]-,60.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@@H]([C@H](O)[C@@H](O)C=O)[C@H](O)CO)O[C@H](CO)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O +477442,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@@H]([C@H](O)[C@@H](O)C=O)[C@H](O)CO)O[C@H](CO)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O,533.17232,[M+FA]-,15.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@@H]([C@H](O)[C@@H](O)C=O)[C@H](O)CO)O[C@H](CO)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O +477443,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@@H]([C@H](O)[C@@H](O)C=O)[C@H](O)CO)O[C@H](CO)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O,533.17232,[M+FA]-,20.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@@H]([C@H](O)[C@@H](O)C=O)[C@H](O)CO)O[C@H](CO)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O +477444,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@@H]([C@H](O)[C@@H](O)C=O)[C@H](O)CO)O[C@H](CO)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O,471.17084,[M+H-H2O]+,20.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@@H]([C@H](O)[C@@H](O)C=O)[C@H](O)CO)O[C@H](CO)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O +477445,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@@H]([C@H](O)[C@@H](O)C=O)[C@H](O)CO)O[C@H](CO)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O,471.17084,[M+H-H2O]+,20.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@@H]([C@H](O)[C@@H](O)C=O)[C@H](O)CO)O[C@H](CO)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O +477446,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@@H]([C@H](O)[C@@H](O)C=O)[C@H](O)CO)O[C@H](CO)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O,471.17084,[M+H-H2O]+,60.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@@H]([C@H](O)[C@@H](O)C=O)[C@H](O)CO)O[C@H](CO)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O +477447,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@@H]([C@H](O)[C@@H](O)C=O)[C@H](O)CO)O[C@H](CO)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O,471.17084,[M+H-H2O]+,15.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@@H]([C@H](O)[C@@H](O)C=O)[C@H](O)CO)O[C@H](CO)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O +477448,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@@H]([C@H](O)[C@@H](O)C=O)[C@H](O)CO)O[C@H](CO)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O,471.17084,[M+H-H2O]+,20.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@@H]([C@H](O)[C@@H](O)C=O)[C@H](O)CO)O[C@H](CO)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O +477449,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@@H]([C@H](O)[C@@H](O)C=O)[C@H](O)CO)O[C@H](CO)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O,489.1814,[M+H]+,20.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@@H]([C@H](O)[C@@H](O)C=O)[C@H](O)CO)O[C@H](CO)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O +477450,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@@H]([C@H](O)[C@@H](O)C=O)[C@H](O)CO)O[C@H](CO)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O,489.1814,[M+H]+,20.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@@H]([C@H](O)[C@@H](O)C=O)[C@H](O)CO)O[C@H](CO)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O +477451,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@@H]([C@H](O)[C@@H](O)C=O)[C@H](O)CO)O[C@H](CO)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O,489.1814,[M+H]+,60.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@@H]([C@H](O)[C@@H](O)C=O)[C@H](O)CO)O[C@H](CO)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O +477452,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@@H]([C@H](O)[C@@H](O)C=O)[C@H](O)CO)O[C@H](CO)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O,489.1814,[M+H]+,30.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@@H]([C@H](O)[C@@H](O)C=O)[C@H](O)CO)O[C@H](CO)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O +477453,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@@H]([C@H](O)[C@@H](O)C=O)[C@H](O)CO)O[C@H](CO)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O,489.1814,[M+H]+,20.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@@H]([C@H](O)[C@@H](O)C=O)[C@H](O)CO)O[C@H](CO)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O +477454,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@@H]([C@H](O)[C@@H](O)C=O)[C@H](O)CO)O[C@H](CO)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O,506.20794,[M+NH4]+,20.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@@H]([C@H](O)[C@@H](O)C=O)[C@H](O)CO)O[C@H](CO)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O +477455,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@@H]([C@H](O)[C@@H](O)C=O)[C@H](O)CO)O[C@H](CO)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O,506.20794,[M+NH4]+,20.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@@H]([C@H](O)[C@@H](O)C=O)[C@H](O)CO)O[C@H](CO)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O +477456,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@@H]([C@H](O)[C@@H](O)C=O)[C@H](O)CO)O[C@H](CO)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O,506.20794,[M+NH4]+,60.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@@H]([C@H](O)[C@@H](O)C=O)[C@H](O)CO)O[C@H](CO)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O +477457,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@@H]([C@H](O)[C@@H](O)C=O)[C@H](O)CO)O[C@H](CO)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O,506.20794,[M+NH4]+,15.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@@H]([C@H](O)[C@@H](O)C=O)[C@H](O)CO)O[C@H](CO)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O +477458,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@@H]([C@H](O)[C@@H](O)C=O)[C@H](O)CO)O[C@H](CO)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O,506.20794,[M+NH4]+,20.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@@H]([C@H](O)[C@@H](O)C=O)[C@H](O)CO)O[C@H](CO)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O +477459,NCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21,417.21771,[M-H]-,20.0,val,NCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 +477460,NCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21,417.21771,[M-H]-,20.0,val,NCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 +477461,NCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21,417.21771,[M-H]-,30.0,val,NCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 +477462,NCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21,417.21771,[M-H]-,20.0,val,NCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 +477463,NCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21,463.22319,[M+FA]-,15.0,val,NCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 +477464,NCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21,463.22319,[M+FA]-,15.0,val,NCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 +477465,NCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21,463.22319,[M+FA]-,20.0,val,NCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 +477466,NCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21,463.22319,[M+FA]-,60.0,val,NCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 +477467,NCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21,463.22319,[M+FA]-,15.0,val,NCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 +477468,NCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21,419.23227,[M+H]+,20.0,val,NCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 +477469,NCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21,419.23227,[M+H]+,20.0,val,NCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 +477470,NCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21,419.23227,[M+H]+,60.0,val,NCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 +477471,NCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21,419.23227,[M+H]+,20.0,val,NCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 +477472,NCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21,419.23227,[M+H]+,45.0,val,NCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 +477473,NCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21,419.23227,[M+H]+,60.0,val,NCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 +477474,NCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21,419.23227,[M+H]+,20.0,val,NCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 +477475,NCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21,419.23227,[M+H]+,45.0,val,NCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 +477476,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1O,529.23626,[M+FA]-,20.0,val,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1O +477477,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1O,529.23626,[M+FA]-,20.0,val,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1O +477478,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1O,529.23626,[M+FA]-,60.0,val,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1O +477479,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1O,529.23626,[M+FA]-,15.0,val,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1O +477480,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1O,483.23078,[M-H]-,20.0,val,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1O +477481,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1O,483.23078,[M-H]-,20.0,val,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1O +477482,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1O,483.23078,[M-H]-,60.0,val,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1O +477483,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1O,483.23078,[M-H]-,20.0,val,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1O +477484,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1O,483.23078,[M-H]-,45.0,val,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1O +477485,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1O,529.23626,[M+FA]-,20.0,val,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1O +477486,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1O,529.23626,[M+FA]-,20.0,val,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1O +477487,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1O,529.23626,[M+FA]-,60.0,val,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1O +477488,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1O,529.23626,[M+FA]-,15.0,val,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1O +477489,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1O,529.23626,[M+FA]-,20.0,val,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1O +477490,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1O,485.24533,[M+H]+,20.0,val,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1O +477491,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1O,485.24533,[M+H]+,20.0,val,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1O +477492,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1O,485.24533,[M+H]+,60.0,val,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1O +477493,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1O,485.24533,[M+H]+,30.0,val,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1O +477494,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1O,485.24533,[M+H]+,20.0,val,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1O +477495,Fc1cc(F)c(Oc2nccc(-c3nc(-c4cnc5cnccn45)no3)c2)cc1,393.09061,[M+H]+,20.0,val,Fc1ccc(Oc2cc(-c3nc(-c4cnc5cnccn45)no3)ccn2)c(F)c1 +477496,Fc1cc(F)c(Oc2nccc(-c3nc(-c4cnc5cnccn45)no3)c2)cc1,393.09061,[M+H]+,20.0,val,Fc1ccc(Oc2cc(-c3nc(-c4cnc5cnccn45)no3)ccn2)c(F)c1 +477497,Fc1cc(F)c(Oc2nccc(-c3nc(-c4cnc5cnccn45)no3)c2)cc1,393.09061,[M+H]+,60.0,val,Fc1ccc(Oc2cc(-c3nc(-c4cnc5cnccn45)no3)ccn2)c(F)c1 +477498,Fc1cc(F)c(Oc2nccc(-c3nc(-c4cnc5cnccn45)no3)c2)cc1,393.09061,[M+H]+,20.0,val,Fc1ccc(Oc2cc(-c3nc(-c4cnc5cnccn45)no3)ccn2)c(F)c1 +477499,Fc1cc(F)c(Oc2nccc(-c3nc(-c4cnc5cnccn45)no3)c2)cc1,393.09061,[M+H]+,45.0,val,Fc1ccc(Oc2cc(-c3nc(-c4cnc5cnccn45)no3)ccn2)c(F)c1 +477500,O=c1ccn(-c2cc(F)ccc2)nc1-c1nc(-c2ccc(OC(F)(F)F)cc2)no1,463.06711,[M+FA]-,20.0,val,O=c1ccn(-c2cccc(F)c2)nc1-c1nc(-c2ccc(OC(F)(F)F)cc2)no1 +477501,O=c1ccn(-c2cc(F)ccc2)nc1-c1nc(-c2ccc(OC(F)(F)F)cc2)no1,463.06711,[M+FA]-,60.0,val,O=c1ccn(-c2cccc(F)c2)nc1-c1nc(-c2ccc(OC(F)(F)F)cc2)no1 +477502,O=c1ccn(-c2cc(F)ccc2)nc1-c1nc(-c2ccc(OC(F)(F)F)cc2)no1,463.06711,[M+FA]-,15.0,val,O=c1ccn(-c2cccc(F)c2)nc1-c1nc(-c2ccc(OC(F)(F)F)cc2)no1 +477503,O=c1ccn(-c2cc(F)ccc2)nc1-c1nc(-c2ccc(OC(F)(F)F)cc2)no1,463.06711,[M+FA]-,20.0,val,O=c1ccn(-c2cccc(F)c2)nc1-c1nc(-c2ccc(OC(F)(F)F)cc2)no1 +477504,O=C(O)c1ccc2c3c1cccc3c(=O)n1c3ccccc3nc21,313.06187,[M-H]-,20.0,val,O=C(O)c1ccc2c3c1cccc3c(=O)n1c3ccccc3nc21 +477505,O=C(O)c1ccc2c3c1cccc3c(=O)n1c3ccccc3nc21,313.06187,[M-H]-,20.0,val,O=C(O)c1ccc2c3c1cccc3c(=O)n1c3ccccc3nc21 +477506,O=C(O)c1ccc2c3c1cccc3c(=O)n1c3ccccc3nc21,313.06187,[M-H]-,60.0,val,O=C(O)c1ccc2c3c1cccc3c(=O)n1c3ccccc3nc21 +477507,O=C(O)c1ccc2c3c1cccc3c(=O)n1c3ccccc3nc21,313.06187,[M-H]-,15.0,val,O=C(O)c1ccc2c3c1cccc3c(=O)n1c3ccccc3nc21 +477508,O=C(O)c1ccc2c3c1cccc3c(=O)n1c3ccccc3nc21,313.06187,[M-H]-,20.0,val,O=C(O)c1ccc2c3c1cccc3c(=O)n1c3ccccc3nc21 +477509,O=C(O)c1ccc2c3c1cccc3c(=O)n1c3ccccc3nc21,315.07642,[M+H]+,20.0,val,O=C(O)c1ccc2c3c1cccc3c(=O)n1c3ccccc3nc21 +477510,O=C(O)c1ccc2c3c1cccc3c(=O)n1c3ccccc3nc21,315.07642,[M+H]+,20.0,val,O=C(O)c1ccc2c3c1cccc3c(=O)n1c3ccccc3nc21 +477511,O=C(O)c1ccc2c3c1cccc3c(=O)n1c3ccccc3nc21,315.07642,[M+H]+,60.0,val,O=C(O)c1ccc2c3c1cccc3c(=O)n1c3ccccc3nc21 +477512,O=C(O)c1ccc2c3c1cccc3c(=O)n1c3ccccc3nc21,315.07642,[M+H]+,20.0,val,O=C(O)c1ccc2c3c1cccc3c(=O)n1c3ccccc3nc21 +477513,O=C(O)c1ccc2c3c1cccc3c(=O)n1c3ccccc3nc21,315.07642,[M+H]+,75.0,val,O=C(O)c1ccc2c3c1cccc3c(=O)n1c3ccccc3nc21 +477514,O=C(O)c1ccc2c3c1cccc3c(=O)n1c3ccccc3nc21,315.07642,[M+H]+,60.0,val,O=C(O)c1ccc2c3c1cccc3c(=O)n1c3ccccc3nc21 +477515,O=C(O)c1ccc2c3c1cccc3c(=O)n1c3ccccc3nc21,315.07642,[M+H]+,20.0,val,O=C(O)c1ccc2c3c1cccc3c(=O)n1c3ccccc3nc21 +477516,O=C(O)c1ccc2c3c1cccc3c(=O)n1c3ccccc3nc21,315.07642,[M+H]+,75.0,val,O=C(O)c1ccc2c3c1cccc3c(=O)n1c3ccccc3nc21 +477517,O=C(Nc1nc2c(s1)c1c(cc2)scn1)c1cc2ccccc2cc1,360.02708,[M-H]-,20.0,val,O=C(Nc1nc2ccc3scnc3c2s1)c1ccc2ccccc2c1 +477518,O=C(Nc1nc2c(s1)c1c(cc2)scn1)c1cc2ccccc2cc1,360.02708,[M-H]-,20.0,val,O=C(Nc1nc2ccc3scnc3c2s1)c1ccc2ccccc2c1 +477519,O=C(Nc1nc2c(s1)c1c(cc2)scn1)c1cc2ccccc2cc1,360.02708,[M-H]-,60.0,val,O=C(Nc1nc2ccc3scnc3c2s1)c1ccc2ccccc2c1 +477520,O=C(Nc1nc2c(s1)c1c(cc2)scn1)c1cc2ccccc2cc1,360.02708,[M-H]-,20.0,val,O=C(Nc1nc2ccc3scnc3c2s1)c1ccc2ccccc2c1 +477521,O=C(Nc1nc2c(s1)c1c(cc2)scn1)c1cc2ccccc2cc1,360.02708,[M-H]-,45.0,val,O=C(Nc1nc2ccc3scnc3c2s1)c1ccc2ccccc2c1 +477522,O=C(Nc1nc2c(s1)c1c(cc2)scn1)c1cc2ccccc2cc1,360.02708,[M-H]-,60.0,val,O=C(Nc1nc2ccc3scnc3c2s1)c1ccc2ccccc2c1 +477523,O=C(Nc1nc2c(s1)c1c(cc2)scn1)c1cc2ccccc2cc1,360.02708,[M-H]-,20.0,val,O=C(Nc1nc2ccc3scnc3c2s1)c1ccc2ccccc2c1 +477524,O=C(Nc1nc2c(s1)c1c(cc2)scn1)c1cc2ccccc2cc1,360.02708,[M-H]-,45.0,val,O=C(Nc1nc2ccc3scnc3c2s1)c1ccc2ccccc2c1 +477525,O=C(Nc1nc2c(s1)c1c(cc2)scn1)c1cc2ccccc2cc1,362.04163,[M+H]+,30.0,val,O=C(Nc1nc2ccc3scnc3c2s1)c1ccc2ccccc2c1 +477526,O=C(Nc1nc2c(s1)c1c(cc2)scn1)c1cc2ccccc2cc1,362.04163,[M+H]+,30.0,val,O=C(Nc1nc2ccc3scnc3c2s1)c1ccc2ccccc2c1 +477527,O=C(Nc1nc2c(s1)c1c(cc2)scn1)c1cc2ccccc2cc1,362.04163,[M+H]+,20.0,val,O=C(Nc1nc2ccc3scnc3c2s1)c1ccc2ccccc2c1 +477528,O=C(Nc1nc2c(s1)c1c(cc2)scn1)c1cc2ccccc2cc1,362.04163,[M+H]+,60.0,val,O=C(Nc1nc2ccc3scnc3c2s1)c1ccc2ccccc2c1 +477529,O=C(Nc1nc2c(s1)c1c(cc2)scn1)c1cc2ccccc2cc1,362.04163,[M+H]+,30.0,val,O=C(Nc1nc2ccc3scnc3c2s1)c1ccc2ccccc2c1 +477530,Brc1cc2c(cc1/C=N/c1c(-c3ccco3)nc3ccccn13)OCO2,410.01348,[M+H]+,20.0,val,Brc1cc2c(cc1/C=N/c1c(-c3ccco3)nc3ccccn13)OCO2 +477531,Brc1cc2c(cc1/C=N/c1c(-c3ccco3)nc3ccccn13)OCO2,410.01348,[M+H]+,20.0,val,Brc1cc2c(cc1/C=N/c1c(-c3ccco3)nc3ccccn13)OCO2 +477532,Brc1cc2c(cc1/C=N/c1c(-c3ccco3)nc3ccccn13)OCO2,410.01348,[M+H]+,20.0,val,Brc1cc2c(cc1/C=N/c1c(-c3ccco3)nc3ccccn13)OCO2 +477533,Brc1cc2c(cc1/C=N/c1c(-c3ccco3)nc3ccccn13)OCO2,410.01348,[M+H]+,45.0,val,Brc1cc2c(cc1/C=N/c1c(-c3ccco3)nc3ccccn13)OCO2 +477534,Brc1cc2c(cc1/C=N/c1c(-c3ccco3)nc3ccccn13)OCO2,410.01348,[M+H]+,20.0,val,Brc1cc2c(cc1/C=N/c1c(-c3ccco3)nc3ccccn13)OCO2 +477535,O=c1cc(-c2ccccc2)oc2c1ccc1ccccc12,273.09101,[M+H]+,20.0,val,O=c1cc(-c2ccccc2)oc2c1ccc1ccccc12 +477536,O=c1cc(-c2ccccc2)oc2c1ccc1ccccc12,273.09101,[M+H]+,20.0,val,O=c1cc(-c2ccccc2)oc2c1ccc1ccccc12 +477537,O=c1cc(-c2ccccc2)oc2c1ccc1ccccc12,273.09101,[M+H]+,60.0,val,O=c1cc(-c2ccccc2)oc2c1ccc1ccccc12 +477538,O=c1cc(-c2ccccc2)oc2c1ccc1ccccc12,273.09101,[M+H]+,20.0,val,O=c1cc(-c2ccccc2)oc2c1ccc1ccccc12 +477539,O=c1cc(-c2ccccc2)oc2c1ccc1ccccc12,273.09101,[M+H]+,60.0,val,O=c1cc(-c2ccccc2)oc2c1ccc1ccccc12 +477540,O=c1cc(-c2ccccc2)oc2c1ccc1ccccc12,273.09101,[M+H]+,20.0,val,O=c1cc(-c2ccccc2)oc2c1ccc1ccccc12 +477541,O=c1cc(-c2ccccc2)oc2c1ccc1ccccc12,273.09101,[M+H]+,20.0,val,O=c1cc(-c2ccccc2)oc2c1ccc1ccccc12 +477542,O=c1cc(-c2ccccc2)oc2c1ccc1ccccc12,273.09101,[M+H]+,60.0,val,O=c1cc(-c2ccccc2)oc2c1ccc1ccccc12 +477543,O=c1cc(-c2ccccc2)oc2c1ccc1ccccc12,273.09101,[M+H]+,20.0,val,O=c1cc(-c2ccccc2)oc2c1ccc1ccccc12 +477544,O=c1cc(-c2ccccc2)oc2c1ccc1ccccc12,273.09101,[M+H]+,60.0,val,O=c1cc(-c2ccccc2)oc2c1ccc1ccccc12 +477545,O=c1cc(-c2ccccc2)oc2c1ccc1ccccc12,273.09101,[M+H]+,20.0,val,O=c1cc(-c2ccccc2)oc2c1ccc1ccccc12 +477546,O=c1cc(-c2ccccc2)oc2c1ccc1ccccc12,273.09101,[M+H]+,20.0,val,O=c1cc(-c2ccccc2)oc2c1ccc1ccccc12 +477547,O=c1cc(-c2ccccc2)oc2c1ccc1ccccc12,273.09101,[M+H]+,60.0,val,O=c1cc(-c2ccccc2)oc2c1ccc1ccccc12 +477548,O=c1cc(-c2ccccc2)oc2c1ccc1ccccc12,273.09101,[M+H]+,20.0,val,O=c1cc(-c2ccccc2)oc2c1ccc1ccccc12 +477549,O=c1cc(-c2ccccc2)oc2c1ccc1ccccc12,273.09101,[M+H]+,60.0,val,O=c1cc(-c2ccccc2)oc2c1ccc1ccccc12 +477550,O=c1cc(-c2ccccc2)oc2ccc3ccccc3c12,273.09101,[M+H]+,20.0,val,O=c1cc(-c2ccccc2)oc2ccc3ccccc3c12 +477551,O=c1cc(-c2ccccc2)oc2ccc3ccccc3c12,273.09101,[M+H]+,20.0,val,O=c1cc(-c2ccccc2)oc2ccc3ccccc3c12 +477552,O=c1cc(-c2ccccc2)oc2ccc3ccccc3c12,273.09101,[M+H]+,60.0,val,O=c1cc(-c2ccccc2)oc2ccc3ccccc3c12 +477553,O=c1cc(-c2ccccc2)oc2ccc3ccccc3c12,273.09101,[M+H]+,20.0,val,O=c1cc(-c2ccccc2)oc2ccc3ccccc3c12 +477554,O=c1cc(-c2ccccc2)oc2ccc3ccccc3c12,273.09101,[M+H]+,60.0,val,O=c1cc(-c2ccccc2)oc2ccc3ccccc3c12 +477555,O=C(Nc1c(B(O)O)cc(Cl)cc1)c1cnc(Oc2ccc(C(F)(F)F)cc2)cc1,435.05362,[M-H]-,20.0,val,O=C(Nc1ccc(Cl)cc1B(O)O)c1ccc(Oc2ccc(C(F)(F)F)cc2)nc1 +477556,O=C(Nc1c(B(O)O)cc(Cl)cc1)c1cnc(Oc2ccc(C(F)(F)F)cc2)cc1,435.05362,[M-H]-,20.0,val,O=C(Nc1ccc(Cl)cc1B(O)O)c1ccc(Oc2ccc(C(F)(F)F)cc2)nc1 +477557,O=C(Nc1c(B(O)O)cc(Cl)cc1)c1cnc(Oc2ccc(C(F)(F)F)cc2)cc1,435.05362,[M-H]-,60.0,val,O=C(Nc1ccc(Cl)cc1B(O)O)c1ccc(Oc2ccc(C(F)(F)F)cc2)nc1 +477558,O=C(Nc1c(B(O)O)cc(Cl)cc1)c1cnc(Oc2ccc(C(F)(F)F)cc2)cc1,435.05362,[M-H]-,30.0,val,O=C(Nc1ccc(Cl)cc1B(O)O)c1ccc(Oc2ccc(C(F)(F)F)cc2)nc1 +477559,O=C(Nc1c(B(O)O)cc(Cl)cc1)c1cnc(Oc2ccc(C(F)(F)F)cc2)cc1,435.05362,[M-H]-,20.0,val,O=C(Nc1ccc(Cl)cc1B(O)O)c1ccc(Oc2ccc(C(F)(F)F)cc2)nc1 +477560,O=C(Nc1c(B(O)O)cc(Cl)cc1)c1cnc(Oc2ccc(C(F)(F)F)cc2)cc1,419.05762,[M+H-H2O]+,20.0,val,O=C(Nc1ccc(Cl)cc1B(O)O)c1ccc(Oc2ccc(C(F)(F)F)cc2)nc1 +477561,O=C(Nc1c(B(O)O)cc(Cl)cc1)c1cnc(Oc2ccc(C(F)(F)F)cc2)cc1,419.05762,[M+H-H2O]+,20.0,val,O=C(Nc1ccc(Cl)cc1B(O)O)c1ccc(Oc2ccc(C(F)(F)F)cc2)nc1 +477562,O=C(Nc1c(B(O)O)cc(Cl)cc1)c1cnc(Oc2ccc(C(F)(F)F)cc2)cc1,419.05762,[M+H-H2O]+,60.0,val,O=C(Nc1ccc(Cl)cc1B(O)O)c1ccc(Oc2ccc(C(F)(F)F)cc2)nc1 +477563,O=C(Nc1c(B(O)O)cc(Cl)cc1)c1cnc(Oc2ccc(C(F)(F)F)cc2)cc1,419.05762,[M+H-H2O]+,20.0,val,O=C(Nc1ccc(Cl)cc1B(O)O)c1ccc(Oc2ccc(C(F)(F)F)cc2)nc1 +477564,O=C(Nc1c(B(O)O)cc(Cl)cc1)c1cnc(Oc2ccc(C(F)(F)F)cc2)cc1,419.05762,[M+H-H2O]+,60.0,val,O=C(Nc1ccc(Cl)cc1B(O)O)c1ccc(Oc2ccc(C(F)(F)F)cc2)nc1 +477565,O=C(Nc1c(B(O)O)cc(Cl)cc1)c1cnc(Oc2ccc(C(F)(F)F)cc2)cc1,419.05762,[M+H-H2O]+,20.0,val,O=C(Nc1ccc(Cl)cc1B(O)O)c1ccc(Oc2ccc(C(F)(F)F)cc2)nc1 +477566,Cc1c(C#N)c(N)c(C(=O)c2ccc(Br)cc2)n1-c1ccc(Cl)cc1,414.00033,[M+H]+,20.0,val,Cc1c(C#N)c(N)c(C(=O)c2ccc(Br)cc2)n1-c1ccc(Cl)cc1 +477567,Cc1c(C#N)c(N)c(C(=O)c2ccc(Br)cc2)n1-c1ccc(Cl)cc1,414.00033,[M+H]+,20.0,val,Cc1c(C#N)c(N)c(C(=O)c2ccc(Br)cc2)n1-c1ccc(Cl)cc1 +477568,Cc1c(C#N)c(N)c(C(=O)c2ccc(Br)cc2)n1-c1ccc(Cl)cc1,414.00033,[M+H]+,45.0,val,Cc1c(C#N)c(N)c(C(=O)c2ccc(Br)cc2)n1-c1ccc(Cl)cc1 +477569,Cc1c(C#N)c(N)c(C(=O)c2ccc(Br)cc2)n1-c1ccc(Cl)cc1,414.00033,[M+H]+,60.0,val,Cc1c(C#N)c(N)c(C(=O)c2ccc(Br)cc2)n1-c1ccc(Cl)cc1 +477570,Cc1c(C#N)c(N)c(C(=O)c2ccc(Br)cc2)n1-c1ccc(Cl)cc1,414.00033,[M+H]+,20.0,val,Cc1c(C#N)c(N)c(C(=O)c2ccc(Br)cc2)n1-c1ccc(Cl)cc1 +477571,Fc1ccccc1-c1noc(-c2cncnc2NCc2ccccc2Br)n1,426.03603,[M+H]+,20.0,val,Fc1ccccc1-c1noc(-c2cncnc2NCc2ccccc2Br)n1 +477572,Fc1ccccc1-c1noc(-c2cncnc2NCc2ccccc2Br)n1,426.03603,[M+H]+,20.0,val,Fc1ccccc1-c1noc(-c2cncnc2NCc2ccccc2Br)n1 +477573,Fc1ccccc1-c1noc(-c2cncnc2NCc2ccccc2Br)n1,426.03603,[M+H]+,45.0,val,Fc1ccccc1-c1noc(-c2cncnc2NCc2ccccc2Br)n1 +477574,Fc1ccccc1-c1noc(-c2cncnc2NCc2ccccc2Br)n1,426.03603,[M+H]+,60.0,val,Fc1ccccc1-c1noc(-c2cncnc2NCc2ccccc2Br)n1 +477575,Fc1ccccc1-c1noc(-c2cncnc2NCc2ccccc2Br)n1,426.03603,[M+H]+,20.0,val,Fc1ccccc1-c1noc(-c2cncnc2NCc2ccccc2Br)n1 +477576,O=S(=O)(c1cccn2cnnc12)N(Cc1ccccc1F)c1cc(F)c(F)cc1,463.06933,[M+FA]-,20.0,val,O=S(=O)(c1cccn2cnnc12)N(Cc1ccccc1F)c1ccc(F)c(F)c1 +477577,O=S(=O)(c1cccn2cnnc12)N(Cc1ccccc1F)c1cc(F)c(F)cc1,463.06933,[M+FA]-,20.0,val,O=S(=O)(c1cccn2cnnc12)N(Cc1ccccc1F)c1ccc(F)c(F)c1 +477578,O=S(=O)(c1cccn2cnnc12)N(Cc1ccccc1F)c1cc(F)c(F)cc1,463.06933,[M+FA]-,60.0,val,O=S(=O)(c1cccn2cnnc12)N(Cc1ccccc1F)c1ccc(F)c(F)c1 +477579,O=S(=O)(c1cccn2cnnc12)N(Cc1ccccc1F)c1cc(F)c(F)cc1,463.06933,[M+FA]-,15.0,val,O=S(=O)(c1cccn2cnnc12)N(Cc1ccccc1F)c1ccc(F)c(F)c1 +477580,O=S(=O)(c1cccn2cnnc12)N(Cc1ccccc1F)c1cc(F)c(F)cc1,463.06933,[M+FA]-,20.0,val,O=S(=O)(c1cccn2cnnc12)N(Cc1ccccc1F)c1ccc(F)c(F)c1 +477581,O=S(=O)(c1cccn2cnnc12)N(Cc1ccccc1F)c1cc(F)c(F)cc1,419.07841,[M+H]+,20.0,val,O=S(=O)(c1cccn2cnnc12)N(Cc1ccccc1F)c1ccc(F)c(F)c1 +477582,O=S(=O)(c1cccn2cnnc12)N(Cc1ccccc1F)c1cc(F)c(F)cc1,419.07841,[M+H]+,20.0,val,O=S(=O)(c1cccn2cnnc12)N(Cc1ccccc1F)c1ccc(F)c(F)c1 +477583,O=S(=O)(c1cccn2cnnc12)N(Cc1ccccc1F)c1cc(F)c(F)cc1,419.07841,[M+H]+,60.0,val,O=S(=O)(c1cccn2cnnc12)N(Cc1ccccc1F)c1ccc(F)c(F)c1 +477584,O=S(=O)(c1cccn2cnnc12)N(Cc1ccccc1F)c1cc(F)c(F)cc1,419.07841,[M+H]+,30.0,val,O=S(=O)(c1cccn2cnnc12)N(Cc1ccccc1F)c1ccc(F)c(F)c1 +477585,O=S(=O)(c1cccn2cnnc12)N(Cc1ccccc1F)c1cc(F)c(F)cc1,419.07841,[M+H]+,20.0,val,O=S(=O)(c1cccn2cnnc12)N(Cc1ccccc1F)c1ccc(F)c(F)c1 +477586,O=S(=O)(c1cccn2cnnc12)N(Cc1ccccc1F)c1cc(F)c(F)cc1,419.07841,[M+H]+,60.0,val,O=S(=O)(c1cccn2cnnc12)N(Cc1ccccc1F)c1ccc(F)c(F)c1 +477587,O=S(=O)(c1cccn2cnnc12)N(Cc1ccccc1F)c1cc(F)c(F)cc1,419.07841,[M+H]+,30.0,val,O=S(=O)(c1cccn2cnnc12)N(Cc1ccccc1F)c1ccc(F)c(F)c1 +477588,O=S(=O)(c1cccn2cnnc12)N(Cc1ccccc1F)c1cc(F)c(F)cc1,419.07841,[M+H]+,20.0,val,O=S(=O)(c1cccn2cnnc12)N(Cc1ccccc1F)c1ccc(F)c(F)c1 +477589,O=S(=O)(O)c1cc2c(cc1)cc(N=Nc1cc(S(=O)(=O)O)c3cccnc3c1O)cc2,458.01222,[M-H]-,20.0,val,O=S(=O)(O)c1ccc2cc(N=Nc3cc(S(=O)(=O)O)c4cccnc4c3O)ccc2c1 +477590,O=S(=O)(O)c1cc2c(cc1)cc(N=Nc1cc(S(=O)(=O)O)c3cccnc3c1O)cc2,458.01222,[M-H]-,20.0,val,O=S(=O)(O)c1ccc2cc(N=Nc3cc(S(=O)(=O)O)c4cccnc4c3O)ccc2c1 +477591,O=S(=O)(O)c1cc2c(cc1)cc(N=Nc1cc(S(=O)(=O)O)c3cccnc3c1O)cc2,458.01222,[M-H]-,60.0,val,O=S(=O)(O)c1ccc2cc(N=Nc3cc(S(=O)(=O)O)c4cccnc4c3O)ccc2c1 +477592,O=S(=O)(O)c1cc2c(cc1)cc(N=Nc1cc(S(=O)(=O)O)c3cccnc3c1O)cc2,458.01222,[M-H]-,20.0,val,O=S(=O)(O)c1ccc2cc(N=Nc3cc(S(=O)(=O)O)c4cccnc4c3O)ccc2c1 +477593,O=S(=O)(O)c1cc2c(cc1)cc(N=Nc1cc(S(=O)(=O)O)c3cccnc3c1O)cc2,458.01222,[M-H]-,45.0,val,O=S(=O)(O)c1ccc2cc(N=Nc3cc(S(=O)(=O)O)c4cccnc4c3O)ccc2c1 +477594,O=S(=O)(O)c1cc2c(cc1)cc(N=Nc1cc(S(=O)(=O)O)c3cccnc3c1O)cc2,460.02677,[M+H]+,20.0,val,O=S(=O)(O)c1ccc2cc(N=Nc3cc(S(=O)(=O)O)c4cccnc4c3O)ccc2c1 +477595,O=S(=O)(O)c1cc2c(cc1)cc(N=Nc1cc(S(=O)(=O)O)c3cccnc3c1O)cc2,460.02677,[M+H]+,20.0,val,O=S(=O)(O)c1ccc2cc(N=Nc3cc(S(=O)(=O)O)c4cccnc4c3O)ccc2c1 +477596,O=S(=O)(O)c1cc2c(cc1)cc(N=Nc1cc(S(=O)(=O)O)c3cccnc3c1O)cc2,460.02677,[M+H]+,60.0,val,O=S(=O)(O)c1ccc2cc(N=Nc3cc(S(=O)(=O)O)c4cccnc4c3O)ccc2c1 +477597,O=S(=O)(O)c1cc2c(cc1)cc(N=Nc1cc(S(=O)(=O)O)c3cccnc3c1O)cc2,460.02677,[M+H]+,20.0,val,O=S(=O)(O)c1ccc2cc(N=Nc3cc(S(=O)(=O)O)c4cccnc4c3O)ccc2c1 +477598,O=S(=O)(O)c1cc2c(cc1)cc(N=Nc1cc(S(=O)(=O)O)c3cccnc3c1O)cc2,460.02677,[M+H]+,45.0,val,O=S(=O)(O)c1ccc2cc(N=Nc3cc(S(=O)(=O)O)c4cccnc4c3O)ccc2c1 +477599,O=S(=O)(O)c1cc2c(cc1)cc(N=Nc1cc(S(=O)(=O)O)c3cccnc3c1O)cc2,460.02677,[M+H]+,60.0,val,O=S(=O)(O)c1ccc2cc(N=Nc3cc(S(=O)(=O)O)c4cccnc4c3O)ccc2c1 +477600,O=S(=O)(O)c1cc2c(cc1)cc(N=Nc1cc(S(=O)(=O)O)c3cccnc3c1O)cc2,460.02677,[M+H]+,20.0,val,O=S(=O)(O)c1ccc2cc(N=Nc3cc(S(=O)(=O)O)c4cccnc4c3O)ccc2c1 +477601,O=S(=O)(O)c1cc2c(cc1)cc(N=Nc1cc(S(=O)(=O)O)c3cccnc3c1O)cc2,460.02677,[M+H]+,45.0,val,O=S(=O)(O)c1ccc2cc(N=Nc3cc(S(=O)(=O)O)c4cccnc4c3O)ccc2c1 +477602,CS(=O)(=O)c1cc(Cl)c(C(=O)Nc2cc(-c3ccccn3)c(Cl)cc2)cc1,419.00294,[M-H]-,20.0,val,CS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)c(Cl)c1 +477603,CS(=O)(=O)c1cc(Cl)c(C(=O)Nc2cc(-c3ccccn3)c(Cl)cc2)cc1,419.00294,[M-H]-,20.0,val,CS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)c(Cl)c1 +477604,CS(=O)(=O)c1cc(Cl)c(C(=O)Nc2cc(-c3ccccn3)c(Cl)cc2)cc1,419.00294,[M-H]-,30.0,val,CS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)c(Cl)c1 +477605,CS(=O)(=O)c1cc(Cl)c(C(=O)Nc2cc(-c3ccccn3)c(Cl)cc2)cc1,419.00294,[M-H]-,20.0,val,CS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)c(Cl)c1 +477606,CS(=O)(=O)c1cc(Cl)c(C(=O)Nc2cc(-c3ccccn3)c(Cl)cc2)cc1,454.97962,[M+Cl]-,20.0,val,CS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)c(Cl)c1 +477607,CS(=O)(=O)c1cc(Cl)c(C(=O)Nc2cc(-c3ccccn3)c(Cl)cc2)cc1,454.97962,[M+Cl]-,20.0,val,CS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)c(Cl)c1 +477608,CS(=O)(=O)c1cc(Cl)c(C(=O)Nc2cc(-c3ccccn3)c(Cl)cc2)cc1,454.97962,[M+Cl]-,15.0,val,CS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)c(Cl)c1 +477609,CS(=O)(=O)c1cc(Cl)c(C(=O)Nc2cc(-c3ccccn3)c(Cl)cc2)cc1,454.97962,[M+Cl]-,20.0,val,CS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)c(Cl)c1 +477610,CS(=O)(=O)c1cc(Cl)c(C(=O)Nc2cc(-c3ccccn3)c(Cl)cc2)cc1,419.00294,[M-H]-,20.0,val,CS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)c(Cl)c1 +477611,CS(=O)(=O)c1cc(Cl)c(C(=O)Nc2cc(-c3ccccn3)c(Cl)cc2)cc1,419.00294,[M-H]-,20.0,val,CS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)c(Cl)c1 +477612,CS(=O)(=O)c1cc(Cl)c(C(=O)Nc2cc(-c3ccccn3)c(Cl)cc2)cc1,419.00294,[M-H]-,30.0,val,CS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)c(Cl)c1 +477613,CS(=O)(=O)c1cc(Cl)c(C(=O)Nc2cc(-c3ccccn3)c(Cl)cc2)cc1,419.00294,[M-H]-,20.0,val,CS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)c(Cl)c1 +477614,CS(=O)(=O)c1cc(Cl)c(C(=O)Nc2cc(-c3ccccn3)c(Cl)cc2)cc1,454.97962,[M+Cl]-,20.0,val,CS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)c(Cl)c1 +477615,CS(=O)(=O)c1cc(Cl)c(C(=O)Nc2cc(-c3ccccn3)c(Cl)cc2)cc1,454.97962,[M+Cl]-,20.0,val,CS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)c(Cl)c1 +477616,CS(=O)(=O)c1cc(Cl)c(C(=O)Nc2cc(-c3ccccn3)c(Cl)cc2)cc1,454.97962,[M+Cl]-,15.0,val,CS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)c(Cl)c1 +477617,CS(=O)(=O)c1cc(Cl)c(C(=O)Nc2cc(-c3ccccn3)c(Cl)cc2)cc1,454.97962,[M+Cl]-,20.0,val,CS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)c(Cl)c1 +477618,CS(=O)(=O)c1cc(Cl)c(C(=O)Nc2cc(-c3ccccn3)c(Cl)cc2)cc1,421.01749,[M+H]+,20.0,val,CS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)c(Cl)c1 +477619,CS(=O)(=O)c1cc(Cl)c(C(=O)Nc2cc(-c3ccccn3)c(Cl)cc2)cc1,421.01749,[M+H]+,20.0,val,CS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)c(Cl)c1 +477620,CS(=O)(=O)c1cc(Cl)c(C(=O)Nc2cc(-c3ccccn3)c(Cl)cc2)cc1,421.01749,[M+H]+,60.0,val,CS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)c(Cl)c1 +477621,CS(=O)(=O)c1cc(Cl)c(C(=O)Nc2cc(-c3ccccn3)c(Cl)cc2)cc1,421.01749,[M+H]+,20.0,val,CS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)c(Cl)c1 +477622,CS(=O)(=O)c1cc(Cl)c(C(=O)Nc2cc(-c3ccccn3)c(Cl)cc2)cc1,421.01749,[M+H]+,60.0,val,CS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)c(Cl)c1 +477623,CS(=O)(=O)c1cc(Cl)c(C(=O)Nc2cc(-c3ccccn3)c(Cl)cc2)cc1,421.01749,[M+H]+,20.0,val,CS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)c(Cl)c1 +477624,O=C(Cc1ccccc1Cl)Nc1ccc(-c2nn3cnnc3cc2)cc1,362.08141,[M-H]-,20.0,val,O=C(Cc1ccccc1Cl)Nc1ccc(-c2ccc3nncn3n2)cc1 +477625,O=C(Cc1ccccc1Cl)Nc1ccc(-c2nn3cnnc3cc2)cc1,362.08141,[M-H]-,20.0,val,O=C(Cc1ccccc1Cl)Nc1ccc(-c2ccc3nncn3n2)cc1 +477626,O=C(Cc1ccccc1Cl)Nc1ccc(-c2nn3cnnc3cc2)cc1,362.08141,[M-H]-,60.0,val,O=C(Cc1ccccc1Cl)Nc1ccc(-c2ccc3nncn3n2)cc1 +477627,O=C(Cc1ccccc1Cl)Nc1ccc(-c2nn3cnnc3cc2)cc1,362.08141,[M-H]-,30.0,val,O=C(Cc1ccccc1Cl)Nc1ccc(-c2ccc3nncn3n2)cc1 +477628,O=C(Cc1ccccc1Cl)Nc1ccc(-c2nn3cnnc3cc2)cc1,362.08141,[M-H]-,20.0,val,O=C(Cc1ccccc1Cl)Nc1ccc(-c2ccc3nncn3n2)cc1 +477629,O=C(Cc1ccccc1Cl)Nc1ccc(-c2nn3cnnc3cc2)cc1,362.08141,[M-H]-,60.0,val,O=C(Cc1ccccc1Cl)Nc1ccc(-c2ccc3nncn3n2)cc1 +477630,O=C(Cc1ccccc1Cl)Nc1ccc(-c2nn3cnnc3cc2)cc1,362.08141,[M-H]-,30.0,val,O=C(Cc1ccccc1Cl)Nc1ccc(-c2ccc3nncn3n2)cc1 +477631,O=C(Cc1ccccc1Cl)Nc1ccc(-c2nn3cnnc3cc2)cc1,362.08141,[M-H]-,20.0,val,O=C(Cc1ccccc1Cl)Nc1ccc(-c2ccc3nncn3n2)cc1 +477632,O=C(Cc1ccccc1Cl)Nc1ccc(-c2nn3cnnc3cc2)cc1,398.05809,[M+Cl]-,20.0,val,O=C(Cc1ccccc1Cl)Nc1ccc(-c2ccc3nncn3n2)cc1 +477633,O=C(Cc1ccccc1Cl)Nc1ccc(-c2nn3cnnc3cc2)cc1,398.05809,[M+Cl]-,20.0,val,O=C(Cc1ccccc1Cl)Nc1ccc(-c2ccc3nncn3n2)cc1 +477634,O=C(Cc1ccccc1Cl)Nc1ccc(-c2nn3cnnc3cc2)cc1,398.05809,[M+Cl]-,60.0,val,O=C(Cc1ccccc1Cl)Nc1ccc(-c2ccc3nncn3n2)cc1 +477635,O=C(Cc1ccccc1Cl)Nc1ccc(-c2nn3cnnc3cc2)cc1,398.05809,[M+Cl]-,15.0,val,O=C(Cc1ccccc1Cl)Nc1ccc(-c2ccc3nncn3n2)cc1 +477636,O=C(Cc1ccccc1Cl)Nc1ccc(-c2nn3cnnc3cc2)cc1,398.05809,[M+Cl]-,20.0,val,O=C(Cc1ccccc1Cl)Nc1ccc(-c2ccc3nncn3n2)cc1 +477637,O=C(Cc1ccccc1Cl)Nc1ccc(-c2nn3cnnc3cc2)cc1,364.09596,[M+H]+,20.0,val,O=C(Cc1ccccc1Cl)Nc1ccc(-c2ccc3nncn3n2)cc1 +477638,O=C(Cc1ccccc1Cl)Nc1ccc(-c2nn3cnnc3cc2)cc1,364.09596,[M+H]+,20.0,val,O=C(Cc1ccccc1Cl)Nc1ccc(-c2ccc3nncn3n2)cc1 +477639,O=C(Cc1ccccc1Cl)Nc1ccc(-c2nn3cnnc3cc2)cc1,364.09596,[M+H]+,60.0,val,O=C(Cc1ccccc1Cl)Nc1ccc(-c2ccc3nncn3n2)cc1 +477640,O=C(Cc1ccccc1Cl)Nc1ccc(-c2nn3cnnc3cc2)cc1,364.09596,[M+H]+,20.0,val,O=C(Cc1ccccc1Cl)Nc1ccc(-c2ccc3nncn3n2)cc1 +477641,O=C(Cc1ccccc1Cl)Nc1ccc(-c2nn3cnnc3cc2)cc1,364.09596,[M+H]+,60.0,val,O=C(Cc1ccccc1Cl)Nc1ccc(-c2ccc3nncn3n2)cc1 +477642,N#Cc1cnc(N2CC(n3nc(-c4ccccc4)ccc3=O)C2)c(Cl)c1,364.09596,[M+H]+,20.0,val,N#Cc1cnc(N2CC(n3nc(-c4ccccc4)ccc3=O)C2)c(Cl)c1 +477643,N#Cc1cnc(N2CC(n3nc(-c4ccccc4)ccc3=O)C2)c(Cl)c1,364.09596,[M+H]+,20.0,val,N#Cc1cnc(N2CC(n3nc(-c4ccccc4)ccc3=O)C2)c(Cl)c1 +477644,N#Cc1cnc(N2CC(n3nc(-c4ccccc4)ccc3=O)C2)c(Cl)c1,364.09596,[M+H]+,60.0,val,N#Cc1cnc(N2CC(n3nc(-c4ccccc4)ccc3=O)C2)c(Cl)c1 +477645,N#Cc1cnc(N2CC(n3nc(-c4ccccc4)ccc3=O)C2)c(Cl)c1,364.09596,[M+H]+,30.0,val,N#Cc1cnc(N2CC(n3nc(-c4ccccc4)ccc3=O)C2)c(Cl)c1 +477646,N#Cc1cnc(N2CC(n3nc(-c4ccccc4)ccc3=O)C2)c(Cl)c1,364.09596,[M+H]+,20.0,val,N#Cc1cnc(N2CC(n3nc(-c4ccccc4)ccc3=O)C2)c(Cl)c1 +477647,N#Cc1cnc(N2CC(n3nc(-c4ccccc4)ccc3=O)C2)c(Cl)c1,364.09596,[M+H]+,60.0,val,N#Cc1cnc(N2CC(n3nc(-c4ccccc4)ccc3=O)C2)c(Cl)c1 +477648,N#Cc1cnc(N2CC(n3nc(-c4ccccc4)ccc3=O)C2)c(Cl)c1,364.09596,[M+H]+,30.0,val,N#Cc1cnc(N2CC(n3nc(-c4ccccc4)ccc3=O)C2)c(Cl)c1 +477649,N#Cc1cnc(N2CC(n3nc(-c4ccccc4)ccc3=O)C2)c(Cl)c1,364.09596,[M+H]+,20.0,val,N#Cc1cnc(N2CC(n3nc(-c4ccccc4)ccc3=O)C2)c(Cl)c1 +477650,COc1cccc(-c2cc(F)c(Nc3c(C(=O)O)cccn3)c(F)c2)c1,355.08997,[M-H]-,20.0,val,COc1cccc(-c2cc(F)c(Nc3ncccc3C(=O)O)c(F)c2)c1 +477651,COc1cccc(-c2cc(F)c(Nc3c(C(=O)O)cccn3)c(F)c2)c1,355.08997,[M-H]-,20.0,val,COc1cccc(-c2cc(F)c(Nc3ncccc3C(=O)O)c(F)c2)c1 +477652,COc1cccc(-c2cc(F)c(Nc3c(C(=O)O)cccn3)c(F)c2)c1,355.08997,[M-H]-,15.0,val,COc1cccc(-c2cc(F)c(Nc3ncccc3C(=O)O)c(F)c2)c1 +477653,COc1cccc(-c2cc(F)c(Nc3c(C(=O)O)cccn3)c(F)c2)c1,355.08997,[M-H]-,60.0,val,COc1cccc(-c2cc(F)c(Nc3ncccc3C(=O)O)c(F)c2)c1 +477654,COc1cccc(-c2cc(F)c(Nc3c(C(=O)O)cccn3)c(F)c2)c1,355.08997,[M-H]-,30.0,val,COc1cccc(-c2cc(F)c(Nc3ncccc3C(=O)O)c(F)c2)c1 +477655,COc1cccc(-c2cc(F)c(Nc3c(C(=O)O)cccn3)c(F)c2)c1,355.08997,[M-H]-,20.0,val,COc1cccc(-c2cc(F)c(Nc3ncccc3C(=O)O)c(F)c2)c1 +477656,COc1cccc(-c2cc(F)c(Nc3c(C(=O)O)cccn3)c(F)c2)c1,355.08997,[M-H]-,60.0,val,COc1cccc(-c2cc(F)c(Nc3ncccc3C(=O)O)c(F)c2)c1 +477657,COc1cccc(-c2cc(F)c(Nc3c(C(=O)O)cccn3)c(F)c2)c1,355.08997,[M-H]-,20.0,val,COc1cccc(-c2cc(F)c(Nc3ncccc3C(=O)O)c(F)c2)c1 +477658,COc1cccc(-c2cc(F)c(Nc3c(C(=O)O)cccn3)c(F)c2)c1,357.10452,[M+H]+,20.0,val,COc1cccc(-c2cc(F)c(Nc3ncccc3C(=O)O)c(F)c2)c1 +477659,COc1cccc(-c2cc(F)c(Nc3c(C(=O)O)cccn3)c(F)c2)c1,357.10452,[M+H]+,20.0,val,COc1cccc(-c2cc(F)c(Nc3ncccc3C(=O)O)c(F)c2)c1 +477660,COc1cccc(-c2cc(F)c(Nc3c(C(=O)O)cccn3)c(F)c2)c1,357.10452,[M+H]+,60.0,val,COc1cccc(-c2cc(F)c(Nc3ncccc3C(=O)O)c(F)c2)c1 +477661,COc1cccc(-c2cc(F)c(Nc3c(C(=O)O)cccn3)c(F)c2)c1,357.10452,[M+H]+,20.0,val,COc1cccc(-c2cc(F)c(Nc3ncccc3C(=O)O)c(F)c2)c1 +477662,COc1cccc(-c2cc(F)c(Nc3c(C(=O)O)cccn3)c(F)c2)c1,357.10452,[M+H]+,45.0,val,COc1cccc(-c2cc(F)c(Nc3ncccc3C(=O)O)c(F)c2)c1 +477663,COc1cccc(-c2cc(F)c(Nc3c(C(=O)O)cccn3)c(F)c2)c1,357.10452,[M+H]+,60.0,val,COc1cccc(-c2cc(F)c(Nc3ncccc3C(=O)O)c(F)c2)c1 +477664,COc1cccc(-c2cc(F)c(Nc3c(C(=O)O)cccn3)c(F)c2)c1,357.10452,[M+H]+,20.0,val,COc1cccc(-c2cc(F)c(Nc3ncccc3C(=O)O)c(F)c2)c1 +477665,COc1cccc(-c2cc(F)c(Nc3c(C(=O)O)cccn3)c(F)c2)c1,357.10452,[M+H]+,45.0,val,COc1cccc(-c2cc(F)c(Nc3ncccc3C(=O)O)c(F)c2)c1 +477666,COc1c(OC)cc(-c2nc3cc(-c4cccs4)nn3c(C(F)(F)F)c2)cc1,406.08316,[M+H]+,20.0,val,COc1ccc(-c2cc(C(F)(F)F)n3nc(-c4cccs4)cc3n2)cc1OC +477667,COc1c(OC)cc(-c2nc3cc(-c4cccs4)nn3c(C(F)(F)F)c2)cc1,406.08316,[M+H]+,20.0,val,COc1ccc(-c2cc(C(F)(F)F)n3nc(-c4cccs4)cc3n2)cc1OC +477668,COc1c(OC)cc(-c2nc3cc(-c4cccs4)nn3c(C(F)(F)F)c2)cc1,406.08316,[M+H]+,60.0,val,COc1ccc(-c2cc(C(F)(F)F)n3nc(-c4cccs4)cc3n2)cc1OC +477669,COc1c(OC)cc(-c2nc3cc(-c4cccs4)nn3c(C(F)(F)F)c2)cc1,406.08316,[M+H]+,20.0,val,COc1ccc(-c2cc(C(F)(F)F)n3nc(-c4cccs4)cc3n2)cc1OC +477670,COc1c(OC)cc(-c2nc3cc(-c4cccs4)nn3c(C(F)(F)F)c2)cc1,406.08316,[M+H]+,60.0,val,COc1ccc(-c2cc(C(F)(F)F)n3nc(-c4cccs4)cc3n2)cc1OC +477671,CC1(C)C(=O)N(c2cc(C(F)(F)F)c(C#N)cc2)C(=S)N1c1ccc(O)cc1,404.06861,[M-H]-,20.0,val,CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1ccc(O)cc1 +477672,CC1(C)C(=O)N(c2cc(C(F)(F)F)c(C#N)cc2)C(=S)N1c1ccc(O)cc1,404.06861,[M-H]-,20.0,val,CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1ccc(O)cc1 +477673,CC1(C)C(=O)N(c2cc(C(F)(F)F)c(C#N)cc2)C(=S)N1c1ccc(O)cc1,404.06861,[M-H]-,60.0,val,CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1ccc(O)cc1 +477674,CC1(C)C(=O)N(c2cc(C(F)(F)F)c(C#N)cc2)C(=S)N1c1ccc(O)cc1,404.06861,[M-H]-,30.0,val,CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1ccc(O)cc1 +477675,CC1(C)C(=O)N(c2cc(C(F)(F)F)c(C#N)cc2)C(=S)N1c1ccc(O)cc1,404.06861,[M-H]-,20.0,val,CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1ccc(O)cc1 +477676,CC1(C)C(=O)N(c2cc(C(F)(F)F)c(C#N)cc2)C(=S)N1c1ccc(O)cc1,404.06861,[M-H]-,60.0,val,CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1ccc(O)cc1 +477677,CC1(C)C(=O)N(c2cc(C(F)(F)F)c(C#N)cc2)C(=S)N1c1ccc(O)cc1,404.06861,[M-H]-,30.0,val,CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1ccc(O)cc1 +477678,CC1(C)C(=O)N(c2cc(C(F)(F)F)c(C#N)cc2)C(=S)N1c1ccc(O)cc1,404.06861,[M-H]-,20.0,val,CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1ccc(O)cc1 +477679,CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1ccc(O)cc1,404.06861,[M-H]-,20.0,val,CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1ccc(O)cc1 +477680,CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1ccc(O)cc1,404.06861,[M-H]-,20.0,val,CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1ccc(O)cc1 +477681,CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1ccc(O)cc1,404.06861,[M-H]-,60.0,val,CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1ccc(O)cc1 +477682,CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1ccc(O)cc1,404.06861,[M-H]-,30.0,val,CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1ccc(O)cc1 +477683,CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1ccc(O)cc1,404.06861,[M-H]-,20.0,val,CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1ccc(O)cc1 +477684,CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1ccc(O)cc1,404.06861,[M-H]-,45.0,val,CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1ccc(O)cc1 +477685,CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1ccc(O)cc1,404.06861,[M-H]-,60.0,val,CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1ccc(O)cc1 +477686,CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1ccc(O)cc1,404.06861,[M-H]-,20.0,val,CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1ccc(O)cc1 +477687,Cc1cc(-c2cccnc2)c(C#N)c(SCc2cccc(F)c2)n1,336.09652,[M+H]+,20.0,val,Cc1cc(-c2cccnc2)c(C#N)c(SCc2cccc(F)c2)n1 +477688,Cc1cc(-c2cccnc2)c(C#N)c(SCc2cccc(F)c2)n1,336.09652,[M+H]+,20.0,val,Cc1cc(-c2cccnc2)c(C#N)c(SCc2cccc(F)c2)n1 +477689,Cc1cc(-c2cccnc2)c(C#N)c(SCc2cccc(F)c2)n1,336.09652,[M+H]+,45.0,val,Cc1cc(-c2cccnc2)c(C#N)c(SCc2cccc(F)c2)n1 +477690,Cc1cc(-c2cccnc2)c(C#N)c(SCc2cccc(F)c2)n1,336.09652,[M+H]+,60.0,val,Cc1cc(-c2cccnc2)c(C#N)c(SCc2cccc(F)c2)n1 +477691,Cc1cc(-c2cccnc2)c(C#N)c(SCc2cccc(F)c2)n1,336.09652,[M+H]+,20.0,val,Cc1cc(-c2cccnc2)c(C#N)c(SCc2cccc(F)c2)n1 +477692,Cc1cc(-c2cccnc2)c(C#N)c(SCc2cccc(F)c2)n1,336.09652,[M+H]+,60.0,val,Cc1cc(-c2cccnc2)c(C#N)c(SCc2cccc(F)c2)n1 +477693,Cc1cc(-c2cccnc2)c(C#N)c(SCc2cccc(F)c2)n1,336.09652,[M+H]+,45.0,val,Cc1cc(-c2cccnc2)c(C#N)c(SCc2cccc(F)c2)n1 +477694,Cc1cc(-c2cccnc2)c(C#N)c(SCc2cccc(F)c2)n1,336.09652,[M+H]+,20.0,val,Cc1cc(-c2cccnc2)c(C#N)c(SCc2cccc(F)c2)n1 +477695,Cc1cccc(OC(=O)c2sc3nc(-c4ccco4)ccc3c2N)c1,351.07979,[M+H]+,20.0,val,Cc1cccc(OC(=O)c2sc3nc(-c4ccco4)ccc3c2N)c1 +477696,Cc1cccc(OC(=O)c2sc3nc(-c4ccco4)ccc3c2N)c1,351.07979,[M+H]+,20.0,val,Cc1cccc(OC(=O)c2sc3nc(-c4ccco4)ccc3c2N)c1 +477697,Cc1cccc(OC(=O)c2sc3nc(-c4ccco4)ccc3c2N)c1,351.07979,[M+H]+,60.0,val,Cc1cccc(OC(=O)c2sc3nc(-c4ccco4)ccc3c2N)c1 +477698,Cc1cccc(OC(=O)c2sc3nc(-c4ccco4)ccc3c2N)c1,351.07979,[M+H]+,30.0,val,Cc1cccc(OC(=O)c2sc3nc(-c4ccco4)ccc3c2N)c1 +477699,Cc1cccc(OC(=O)c2sc3nc(-c4ccco4)ccc3c2N)c1,351.07979,[M+H]+,20.0,val,Cc1cccc(OC(=O)c2sc3nc(-c4ccco4)ccc3c2N)c1 +477700,O=C1NC2CCc3nc4ccccc4c(=O)n3C2=Nc2ccccc12,331.11895,[M+H]+,20.0,val,O=C1NC2CCc3nc4ccccc4c(=O)n3C2=Nc2ccccc21 +477701,O=C1NC2CCc3nc4ccccc4c(=O)n3C2=Nc2ccccc12,331.11895,[M+H]+,20.0,val,O=C1NC2CCc3nc4ccccc4c(=O)n3C2=Nc2ccccc21 +477702,O=C1NC2CCc3nc4ccccc4c(=O)n3C2=Nc2ccccc12,331.11895,[M+H]+,60.0,val,O=C1NC2CCc3nc4ccccc4c(=O)n3C2=Nc2ccccc21 +477703,O=C1NC2CCc3nc4ccccc4c(=O)n3C2=Nc2ccccc12,331.11895,[M+H]+,30.0,val,O=C1NC2CCc3nc4ccccc4c(=O)n3C2=Nc2ccccc21 +477704,O=C1NC2CCc3nc4ccccc4c(=O)n3C2=Nc2ccccc12,331.11895,[M+H]+,20.0,val,O=C1NC2CCc3nc4ccccc4c(=O)n3C2=Nc2ccccc21 +477705,CCc1nc2cc(-c3noc(-c4cccc5[nH]ccc45)n3)ccc2o1,329.1044,[M-H]-,20.0,val,CCc1nc2cc(-c3noc(-c4cccc5[nH]ccc45)n3)ccc2o1 +477706,CCc1nc2cc(-c3noc(-c4cccc5[nH]ccc45)n3)ccc2o1,329.1044,[M-H]-,20.0,val,CCc1nc2cc(-c3noc(-c4cccc5[nH]ccc45)n3)ccc2o1 +477707,CCc1nc2cc(-c3noc(-c4cccc5[nH]ccc45)n3)ccc2o1,329.1044,[M-H]-,45.0,val,CCc1nc2cc(-c3noc(-c4cccc5[nH]ccc45)n3)ccc2o1 +477708,CCc1nc2cc(-c3noc(-c4cccc5[nH]ccc45)n3)ccc2o1,329.1044,[M-H]-,60.0,val,CCc1nc2cc(-c3noc(-c4cccc5[nH]ccc45)n3)ccc2o1 +477709,Cc1cc(-c2nc3ncccc3o2)ccc1NC(=O)c1cccnc1,329.1044,[M-H]-,20.0,val,Cc1cc(-c2nc3ncccc3o2)ccc1NC(=O)c1cccnc1 +477710,Cc1cc(-c2nc3ncccc3o2)ccc1NC(=O)c1cccnc1,329.1044,[M-H]-,20.0,val,Cc1cc(-c2nc3ncccc3o2)ccc1NC(=O)c1cccnc1 +477711,Cc1cc(-c2nc3ncccc3o2)ccc1NC(=O)c1cccnc1,329.1044,[M-H]-,45.0,val,Cc1cc(-c2nc3ncccc3o2)ccc1NC(=O)c1cccnc1 +477712,Cc1cc(-c2nc3ncccc3o2)ccc1NC(=O)c1cccnc1,329.1044,[M-H]-,60.0,val,Cc1cc(-c2nc3ncccc3o2)ccc1NC(=O)c1cccnc1 +477713,Cc1cc(-c2nc3ncccc3o2)ccc1NC(=O)c1cccnc1,329.1044,[M-H]-,20.0,val,Cc1cc(-c2nc3ncccc3o2)ccc1NC(=O)c1cccnc1 +477714,Cc1cc(-c2nc3ncccc3o2)ccc1NC(=O)c1cccnc1,331.11895,[M+H]+,20.0,val,Cc1cc(-c2nc3ncccc3o2)ccc1NC(=O)c1cccnc1 +477715,Cc1cc(-c2nc3ncccc3o2)ccc1NC(=O)c1cccnc1,331.11895,[M+H]+,20.0,val,Cc1cc(-c2nc3ncccc3o2)ccc1NC(=O)c1cccnc1 +477716,Cc1cc(-c2nc3ncccc3o2)ccc1NC(=O)c1cccnc1,331.11895,[M+H]+,60.0,val,Cc1cc(-c2nc3ncccc3o2)ccc1NC(=O)c1cccnc1 +477717,Cc1cc(-c2nc3ncccc3o2)ccc1NC(=O)c1cccnc1,331.11895,[M+H]+,20.0,val,Cc1cc(-c2nc3ncccc3o2)ccc1NC(=O)c1cccnc1 +477718,Cc1cc(-c2nc3ncccc3o2)ccc1NC(=O)c1cccnc1,331.11895,[M+H]+,60.0,val,Cc1cc(-c2nc3ncccc3o2)ccc1NC(=O)c1cccnc1 +477719,CCc1nc2cc(-c3noc(-c4cccc5[nH]ccc45)n3)ccc2o1,331.11895,[M+H]+,60.0,val,CCc1nc2cc(-c3noc(-c4cccc5[nH]ccc45)n3)ccc2o1 +477720,CCc1nc2cc(-c3noc(-c4cccc5[nH]ccc45)n3)ccc2o1,331.11895,[M+H]+,60.0,val,CCc1nc2cc(-c3noc(-c4cccc5[nH]ccc45)n3)ccc2o1 +477721,CCc1nc2cc(-c3noc(-c4cccc5[nH]ccc45)n3)ccc2o1,331.11895,[M+H]+,20.0,val,CCc1nc2cc(-c3noc(-c4cccc5[nH]ccc45)n3)ccc2o1 +477722,CCc1nc2cc(-c3noc(-c4cccc5[nH]ccc45)n3)ccc2o1,331.11895,[M+H]+,60.0,val,CCc1nc2cc(-c3noc(-c4cccc5[nH]ccc45)n3)ccc2o1 +477723,CCc1nc2cc(-c3noc(-c4cccc5[nH]ccc45)n3)ccc2o1,331.11895,[M+H]+,60.0,val,CCc1nc2cc(-c3noc(-c4cccc5[nH]ccc45)n3)ccc2o1 +477724,CCc1nc2cc(-c3noc(-c4cccc5[nH]ccc45)n3)ccc2o1,331.11895,[M+H]+,20.0,val,CCc1nc2cc(-c3noc(-c4cccc5[nH]ccc45)n3)ccc2o1 +477725,Cc1c(-c2ccccc2)c2c(ncn(/N=C/c3ccccn3)c2=O)s1,347.09611,[M+H]+,20.0,val,Cc1sc2ncn(/N=C/c3ccccn3)c(=O)c2c1-c1ccccc1 +477726,Cc1c(-c2ccccc2)c2c(ncn(/N=C/c3ccccn3)c2=O)s1,347.09611,[M+H]+,20.0,val,Cc1sc2ncn(/N=C/c3ccccn3)c(=O)c2c1-c1ccccc1 +477727,Cc1c(-c2ccccc2)c2c(ncn(/N=C/c3ccccn3)c2=O)s1,347.09611,[M+H]+,60.0,val,Cc1sc2ncn(/N=C/c3ccccn3)c(=O)c2c1-c1ccccc1 +477728,Cc1c(-c2ccccc2)c2c(ncn(/N=C/c3ccccn3)c2=O)s1,347.09611,[M+H]+,30.0,val,Cc1sc2ncn(/N=C/c3ccccn3)c(=O)c2c1-c1ccccc1 +477729,Cc1c(-c2ccccc2)c2c(ncn(/N=C/c3ccccn3)c2=O)s1,347.09611,[M+H]+,20.0,val,Cc1sc2ncn(/N=C/c3ccccn3)c(=O)c2c1-c1ccccc1 +477730,Cc1c(-c2ccccc2)c2c(ncn(/N=C/c3ccccn3)c2=O)s1,347.09611,[M+H]+,60.0,val,Cc1sc2ncn(/N=C/c3ccccn3)c(=O)c2c1-c1ccccc1 +477731,Cc1c(-c2ccccc2)c2c(ncn(/N=C/c3ccccn3)c2=O)s1,347.09611,[M+H]+,30.0,val,Cc1sc2ncn(/N=C/c3ccccn3)c(=O)c2c1-c1ccccc1 +477732,Cc1c(-c2ccccc2)c2c(ncn(/N=C/c3ccccn3)c2=O)s1,347.09611,[M+H]+,20.0,val,Cc1sc2ncn(/N=C/c3ccccn3)c(=O)c2c1-c1ccccc1 +477733,Cc1ccccc1-c1cc(C(=O)Nc2nncs2)c2ccccc2n1,345.08156,[M-H]-,20.0,val,Cc1ccccc1-c1cc(C(=O)Nc2nncs2)c2ccccc2n1 +477734,Cc1ccccc1-c1cc(C(=O)Nc2nncs2)c2ccccc2n1,345.08156,[M-H]-,20.0,val,Cc1ccccc1-c1cc(C(=O)Nc2nncs2)c2ccccc2n1 +477735,Cc1ccccc1-c1cc(C(=O)Nc2nncs2)c2ccccc2n1,345.08156,[M-H]-,45.0,val,Cc1ccccc1-c1cc(C(=O)Nc2nncs2)c2ccccc2n1 +477736,Cc1ccccc1-c1cc(C(=O)Nc2nncs2)c2ccccc2n1,345.08156,[M-H]-,60.0,val,Cc1ccccc1-c1cc(C(=O)Nc2nncs2)c2ccccc2n1 +477737,Cc1ccccc1-c1cc(C(=O)Nc2nncs2)c2ccccc2n1,345.08156,[M-H]-,20.0,val,Cc1ccccc1-c1cc(C(=O)Nc2nncs2)c2ccccc2n1 +477738,Cc1ccccc1-c1cc(C(=O)Nc2nncs2)c2ccccc2n1,345.08156,[M-H]-,45.0,val,Cc1ccccc1-c1cc(C(=O)Nc2nncs2)c2ccccc2n1 +477739,Cc1ccccc1-c1cc(C(=O)Nc2nncs2)c2ccccc2n1,345.08156,[M-H]-,20.0,val,Cc1ccccc1-c1cc(C(=O)Nc2nncs2)c2ccccc2n1 +477740,Cc1ccccc1-c1cc(C(=O)Nc2nncs2)c2ccccc2n1,345.08156,[M-H]-,60.0,val,Cc1ccccc1-c1cc(C(=O)Nc2nncs2)c2ccccc2n1 +477741,c1ccc(Cc2nnc3n2N=C(c2cc4ccccc4o2)CS3)cc1,345.08156,[M-H]-,20.0,val,c1ccc(Cc2nnc3n2N=C(c2cc4ccccc4o2)CS3)cc1 +477742,c1ccc(CCc2nnc3sc(-c4cc5ccccc5o4)nn23)cc1,347.09611,[M+H]+,45.0,val,c1ccc(CCc2nnc3sc(-c4cc5ccccc5o4)nn23)cc1 +477743,c1ccc(CCc2nnc3sc(-c4cc5ccccc5o4)nn23)cc1,347.09611,[M+H]+,45.0,val,c1ccc(CCc2nnc3sc(-c4cc5ccccc5o4)nn23)cc1 +477744,c1ccc(CCc2nnc3sc(-c4cc5ccccc5o4)nn23)cc1,347.09611,[M+H]+,45.0,val,c1ccc(CCc2nnc3sc(-c4cc5ccccc5o4)nn23)cc1 +477745,c1ccc(CCc2nnc3sc(-c4cc5ccccc5o4)nn23)cc1,347.09611,[M+H]+,20.0,val,c1ccc(CCc2nnc3sc(-c4cc5ccccc5o4)nn23)cc1 +477746,c1ccc(CCc2nnc3sc(-c4cc5ccccc5o4)nn23)cc1,347.09611,[M+H]+,60.0,val,c1ccc(CCc2nnc3sc(-c4cc5ccccc5o4)nn23)cc1 +477747,Cc1c(-c2nnc3n2N=C(c2ccccc2)CS3)oc2ccccc12,347.09611,[M+H]+,20.0,val,Cc1c(-c2nnc3n2N=C(c2ccccc2)CS3)oc2ccccc12 +477748,Cc1c(-c2nnc3n2N=C(c2ccccc2)CS3)oc2ccccc12,347.09611,[M+H]+,20.0,val,Cc1c(-c2nnc3n2N=C(c2ccccc2)CS3)oc2ccccc12 +477749,Cc1c(-c2nnc3n2N=C(c2ccccc2)CS3)oc2ccccc12,347.09611,[M+H]+,60.0,val,Cc1c(-c2nnc3n2N=C(c2ccccc2)CS3)oc2ccccc12 +477750,Cc1c(-c2nnc3n2N=C(c2ccccc2)CS3)oc2ccccc12,347.09611,[M+H]+,30.0,val,Cc1c(-c2nnc3n2N=C(c2ccccc2)CS3)oc2ccccc12 +477751,Cc1c(-c2nnc3n2N=C(c2ccccc2)CS3)oc2ccccc12,347.09611,[M+H]+,20.0,val,Cc1c(-c2nnc3n2N=C(c2ccccc2)CS3)oc2ccccc12 +477752,Cc1c(-c2nnc3n2N=C(c2ccccc2)CS3)oc2ccccc12,347.09611,[M+H]+,30.0,val,Cc1c(-c2nnc3n2N=C(c2ccccc2)CS3)oc2ccccc12 +477753,Cc1c(-c2nnc3n2N=C(c2ccccc2)CS3)oc2ccccc12,347.09611,[M+H]+,60.0,val,Cc1c(-c2nnc3n2N=C(c2ccccc2)CS3)oc2ccccc12 +477754,Cc1c(-c2nnc3n2N=C(c2ccccc2)CS3)oc2ccccc12,347.09611,[M+H]+,20.0,val,Cc1c(-c2nnc3n2N=C(c2ccccc2)CS3)oc2ccccc12 +477755,c1ccc(Cc2nnc3n2N=C(c2cc4ccccc4o2)CS3)cc1,347.09611,[M+H]+,45.0,val,c1ccc(Cc2nnc3n2N=C(c2cc4ccccc4o2)CS3)cc1 +477756,c1ccc(Cc2nnc3n2N=C(c2cc4ccccc4o2)CS3)cc1,347.09611,[M+H]+,45.0,val,c1ccc(Cc2nnc3n2N=C(c2cc4ccccc4o2)CS3)cc1 +477757,c1ccc(Cc2nnc3n2N=C(c2cc4ccccc4o2)CS3)cc1,347.09611,[M+H]+,45.0,val,c1ccc(Cc2nnc3n2N=C(c2cc4ccccc4o2)CS3)cc1 +477758,c1ccc(Cc2nnc3n2N=C(c2cc4ccccc4o2)CS3)cc1,347.09611,[M+H]+,20.0,val,c1ccc(Cc2nnc3n2N=C(c2cc4ccccc4o2)CS3)cc1 +477759,c1ccc(Cc2nnc3n2N=C(c2cc4ccccc4o2)CS3)cc1,347.09611,[M+H]+,60.0,val,c1ccc(Cc2nnc3n2N=C(c2cc4ccccc4o2)CS3)cc1 +477760,c1ccc(Cc2nnc3n2N=C(c2cc4ccccc4o2)CS3)cc1,347.09611,[M+H]+,60.0,val,c1ccc(Cc2nnc3n2N=C(c2cc4ccccc4o2)CS3)cc1 +477761,c1ccc(Cc2nnc3n2N=C(c2cc4ccccc4o2)CS3)cc1,347.09611,[M+H]+,20.0,val,c1ccc(Cc2nnc3n2N=C(c2cc4ccccc4o2)CS3)cc1 +477762,c1ccc(Cc2nnc3n2N=C(c2cc4ccccc4o2)CS3)cc1,347.09611,[M+H]+,45.0,val,c1ccc(Cc2nnc3n2N=C(c2cc4ccccc4o2)CS3)cc1 +477763,Cc1nc(-c2ccccc2NC(=O)c2ccc3nccnc3c2)cs1,347.09611,[M+H]+,20.0,val,Cc1nc(-c2ccccc2NC(=O)c2ccc3nccnc3c2)cs1 +477764,Cc1nc(-c2ccccc2NC(=O)c2ccc3nccnc3c2)cs1,347.09611,[M+H]+,20.0,val,Cc1nc(-c2ccccc2NC(=O)c2ccc3nccnc3c2)cs1 +477765,Cc1nc(-c2ccccc2NC(=O)c2ccc3nccnc3c2)cs1,347.09611,[M+H]+,60.0,val,Cc1nc(-c2ccccc2NC(=O)c2ccc3nccnc3c2)cs1 +477766,Cc1nc(-c2ccccc2NC(=O)c2ccc3nccnc3c2)cs1,347.09611,[M+H]+,30.0,val,Cc1nc(-c2ccccc2NC(=O)c2ccc3nccnc3c2)cs1 +477767,Cc1nc(-c2ccccc2NC(=O)c2ccc3nccnc3c2)cs1,347.09611,[M+H]+,20.0,val,Cc1nc(-c2ccccc2NC(=O)c2ccc3nccnc3c2)cs1 +477768,Cc1ccccc1-c1cc(C(=O)Nc2nncs2)c2ccccc2n1,347.09611,[M+H]+,20.0,val,Cc1ccccc1-c1cc(C(=O)Nc2nncs2)c2ccccc2n1 +477769,Cc1ccccc1-c1cc(C(=O)Nc2nncs2)c2ccccc2n1,347.09611,[M+H]+,20.0,val,Cc1ccccc1-c1cc(C(=O)Nc2nncs2)c2ccccc2n1 +477770,Cc1ccccc1-c1cc(C(=O)Nc2nncs2)c2ccccc2n1,347.09611,[M+H]+,45.0,val,Cc1ccccc1-c1cc(C(=O)Nc2nncs2)c2ccccc2n1 +477771,Cc1ccccc1-c1cc(C(=O)Nc2nncs2)c2ccccc2n1,347.09611,[M+H]+,60.0,val,Cc1ccccc1-c1cc(C(=O)Nc2nncs2)c2ccccc2n1 +477772,Cc1ccccc1-c1cc(C(=O)Nc2nncs2)c2ccccc2n1,347.09611,[M+H]+,20.0,val,Cc1ccccc1-c1cc(C(=O)Nc2nncs2)c2ccccc2n1 +477773,Cc1ccccc1-c1cc(C(=O)Nc2nncs2)c2ccccc2n1,347.09611,[M+H]+,60.0,val,Cc1ccccc1-c1cc(C(=O)Nc2nncs2)c2ccccc2n1 +477774,Cc1ccccc1-c1cc(C(=O)Nc2nncs2)c2ccccc2n1,347.09611,[M+H]+,20.0,val,Cc1ccccc1-c1cc(C(=O)Nc2nncs2)c2ccccc2n1 +477775,Cc1ccccc1-c1cc(C(=O)Nc2nncs2)c2ccccc2n1,347.09611,[M+H]+,45.0,val,Cc1ccccc1-c1cc(C(=O)Nc2nncs2)c2ccccc2n1 +477776,O=C1C=CC(=C(c2ccc(O)cc2)c2ccccc2S(=O)(=O)O)C=C1,353.04892,[M-H]-,20.0,val,O=C1C=CC(=C(c2ccc(O)cc2)c2ccccc2S(=O)(=O)O)C=C1 +477777,O=C1C=CC(=C(c2ccc(O)cc2)c2ccccc2S(=O)(=O)O)C=C1,353.04892,[M-H]-,20.0,val,O=C1C=CC(=C(c2ccc(O)cc2)c2ccccc2S(=O)(=O)O)C=C1 +477778,O=C1C=CC(=C(c2ccc(O)cc2)c2ccccc2S(=O)(=O)O)C=C1,353.04892,[M-H]-,60.0,val,O=C1C=CC(=C(c2ccc(O)cc2)c2ccccc2S(=O)(=O)O)C=C1 +477779,O=C1C=CC(=C(c2ccc(O)cc2)c2ccccc2S(=O)(=O)O)C=C1,353.04892,[M-H]-,20.0,val,O=C1C=CC(=C(c2ccc(O)cc2)c2ccccc2S(=O)(=O)O)C=C1 +477780,O=C1C=CC(=C(c2ccc(O)cc2)c2ccccc2S(=O)(=O)O)C=C1,353.04892,[M-H]-,45.0,val,O=C1C=CC(=C(c2ccc(O)cc2)c2ccccc2S(=O)(=O)O)C=C1 +477781,O=C1C=CC(=C(c2ccc(O)cc2)c2ccccc2S(=O)(=O)O)C=C1,353.04892,[M-H]-,60.0,val,O=C1C=CC(=C(c2ccc(O)cc2)c2ccccc2S(=O)(=O)O)C=C1 +477782,O=C1C=CC(=C(c2ccc(O)cc2)c2ccccc2S(=O)(=O)O)C=C1,353.04892,[M-H]-,20.0,val,O=C1C=CC(=C(c2ccc(O)cc2)c2ccccc2S(=O)(=O)O)C=C1 +477783,O=C1C=CC(=C(c2ccc(O)cc2)c2ccccc2S(=O)(=O)O)C=C1,353.04892,[M-H]-,45.0,val,O=C1C=CC(=C(c2ccc(O)cc2)c2ccccc2S(=O)(=O)O)C=C1 +477784,O=C(NCCn1nc(-c2ccc(F)cc2)ccc1=O)c1cccc(Br)c1,414.02589,[M-H]-,20.0,val,O=C(NCCn1nc(-c2ccc(F)cc2)ccc1=O)c1cccc(Br)c1 +477785,O=C(NCCn1nc(-c2ccc(F)cc2)ccc1=O)c1cccc(Br)c1,414.02589,[M-H]-,20.0,val,O=C(NCCn1nc(-c2ccc(F)cc2)ccc1=O)c1cccc(Br)c1 +477786,O=C(NCCn1nc(-c2ccc(F)cc2)ccc1=O)c1cccc(Br)c1,414.02589,[M-H]-,60.0,val,O=C(NCCn1nc(-c2ccc(F)cc2)ccc1=O)c1cccc(Br)c1 +477787,O=C(NCCn1nc(-c2ccc(F)cc2)ccc1=O)c1cccc(Br)c1,414.02589,[M-H]-,15.0,val,O=C(NCCn1nc(-c2ccc(F)cc2)ccc1=O)c1cccc(Br)c1 +477788,O=C(NCCn1nc(-c2ccc(F)cc2)ccc1=O)c1cccc(Br)c1,414.02589,[M-H]-,20.0,val,O=C(NCCn1nc(-c2ccc(F)cc2)ccc1=O)c1cccc(Br)c1 +477789,O=C(NCCn1nc(-c2ccc(F)cc2)ccc1=O)c1cccc(Br)c1,460.03137,[M+FA]-,20.0,val,O=C(NCCn1nc(-c2ccc(F)cc2)ccc1=O)c1cccc(Br)c1 +477790,O=C(NCCn1nc(-c2ccc(F)cc2)ccc1=O)c1cccc(Br)c1,460.03137,[M+FA]-,20.0,val,O=C(NCCn1nc(-c2ccc(F)cc2)ccc1=O)c1cccc(Br)c1 +477791,O=C(NCCn1nc(-c2ccc(F)cc2)ccc1=O)c1cccc(Br)c1,460.03137,[M+FA]-,60.0,val,O=C(NCCn1nc(-c2ccc(F)cc2)ccc1=O)c1cccc(Br)c1 +477792,O=C(NCCn1nc(-c2ccc(F)cc2)ccc1=O)c1cccc(Br)c1,460.03137,[M+FA]-,15.0,val,O=C(NCCn1nc(-c2ccc(F)cc2)ccc1=O)c1cccc(Br)c1 +477793,O=C(NCCn1nc(-c2ccc(F)cc2)ccc1=O)c1cccc(Br)c1,460.03137,[M+FA]-,20.0,val,O=C(NCCn1nc(-c2ccc(F)cc2)ccc1=O)c1cccc(Br)c1 +477794,O=C(NCCn1nc(-c2ccc(F)cc2)ccc1=O)c1cccc(Br)c1,460.03137,[M+FA]-,60.0,val,O=C(NCCn1nc(-c2ccc(F)cc2)ccc1=O)c1cccc(Br)c1 +477795,O=C(NCCn1nc(-c2ccc(F)cc2)ccc1=O)c1cccc(Br)c1,460.03137,[M+FA]-,20.0,val,O=C(NCCn1nc(-c2ccc(F)cc2)ccc1=O)c1cccc(Br)c1 +477796,O=C(NCCn1nc(-c2ccc(F)cc2)ccc1=O)c1cccc(Br)c1,460.03137,[M+FA]-,15.0,val,O=C(NCCn1nc(-c2ccc(F)cc2)ccc1=O)c1cccc(Br)c1 +477797,O=C(NCCn1nc(-c2ccc(F)cc2)ccc1=O)c1cccc(Br)c1,416.04044,[M+H]+,20.0,val,O=C(NCCn1nc(-c2ccc(F)cc2)ccc1=O)c1cccc(Br)c1 +477798,O=C(NCCn1nc(-c2ccc(F)cc2)ccc1=O)c1cccc(Br)c1,416.04044,[M+H]+,20.0,val,O=C(NCCn1nc(-c2ccc(F)cc2)ccc1=O)c1cccc(Br)c1 +477799,O=C(NCCn1nc(-c2ccc(F)cc2)ccc1=O)c1cccc(Br)c1,416.04044,[M+H]+,30.0,val,O=C(NCCn1nc(-c2ccc(F)cc2)ccc1=O)c1cccc(Br)c1 +477800,O=C(NCCn1nc(-c2ccc(F)cc2)ccc1=O)c1cccc(Br)c1,416.04044,[M+H]+,60.0,val,O=C(NCCn1nc(-c2ccc(F)cc2)ccc1=O)c1cccc(Br)c1 +477801,O=C(NCCn1nc(-c2ccc(F)cc2)ccc1=O)c1cccc(Br)c1,416.04044,[M+H]+,15.0,val,O=C(NCCn1nc(-c2ccc(F)cc2)ccc1=O)c1cccc(Br)c1 +477802,O=C(NCCn1nc(-c2ccc(F)cc2)ccc1=O)c1cccc(Br)c1,416.04044,[M+H]+,20.0,val,O=C(NCCn1nc(-c2ccc(F)cc2)ccc1=O)c1cccc(Br)c1 +477803,O=C(NCCn1nc(-c2ccc(F)cc2)ccc1=O)c1cccc(Br)c1,416.04044,[M+H]+,20.0,val,O=C(NCCn1nc(-c2ccc(F)cc2)ccc1=O)c1cccc(Br)c1 +477804,O=C(NCCn1nc(-c2ccc(F)cc2)ccc1=O)c1cccc(Br)c1,416.04044,[M+H]+,60.0,val,O=C(NCCn1nc(-c2ccc(F)cc2)ccc1=O)c1cccc(Br)c1 +477805,O=C(CC1(O)C(=O)Nc2c(Cl)ccc(Cl)c21)c1ccc(C2CC2)cc1,374.03562,[M-H]-,20.0,val,O=C(CC1(O)C(=O)Nc2c(Cl)ccc(Cl)c21)c1ccc(C2CC2)cc1 +477806,O=C(CC1(O)C(=O)Nc2c(Cl)ccc(Cl)c21)c1ccc(C2CC2)cc1,374.03562,[M-H]-,20.0,val,O=C(CC1(O)C(=O)Nc2c(Cl)ccc(Cl)c21)c1ccc(C2CC2)cc1 +477807,O=C(CC1(O)C(=O)Nc2c(Cl)ccc(Cl)c21)c1ccc(C2CC2)cc1,374.03562,[M-H]-,15.0,val,O=C(CC1(O)C(=O)Nc2c(Cl)ccc(Cl)c21)c1ccc(C2CC2)cc1 +477808,O=C(O)CCCc1nc(-c2cc(Cl)c(Cl)cc2)c(-c2ccccc2)o1,374.03562,[M-H]-,20.0,val,O=C(O)CCCc1nc(-c2ccc(Cl)c(Cl)c2)c(-c2ccccc2)o1 +477809,O=C(O)CCCc1nc(-c2cc(Cl)c(Cl)cc2)c(-c2ccccc2)o1,374.03562,[M-H]-,20.0,val,O=C(O)CCCc1nc(-c2ccc(Cl)c(Cl)c2)c(-c2ccccc2)o1 +477810,O=C(O)CCCc1nc(-c2cc(Cl)c(Cl)cc2)c(-c2ccccc2)o1,374.03562,[M-H]-,60.0,val,O=C(O)CCCc1nc(-c2ccc(Cl)c(Cl)c2)c(-c2ccccc2)o1 +477811,O=C(O)CCCc1nc(-c2cc(Cl)c(Cl)cc2)c(-c2ccccc2)o1,374.03562,[M-H]-,30.0,val,O=C(O)CCCc1nc(-c2ccc(Cl)c(Cl)c2)c(-c2ccccc2)o1 +477812,O=C(O)CCCc1nc(-c2cc(Cl)c(Cl)cc2)c(-c2ccccc2)o1,374.03562,[M-H]-,20.0,val,O=C(O)CCCc1nc(-c2ccc(Cl)c(Cl)c2)c(-c2ccccc2)o1 +477813,O=C(O)CCCc1nc(-c2cc(Cl)c(Cl)cc2)c(-c2ccccc2)o1,376.05017,[M+H]+,20.0,val,O=C(O)CCCc1nc(-c2ccc(Cl)c(Cl)c2)c(-c2ccccc2)o1 +477814,O=C(O)CCCc1nc(-c2cc(Cl)c(Cl)cc2)c(-c2ccccc2)o1,376.05017,[M+H]+,20.0,val,O=C(O)CCCc1nc(-c2ccc(Cl)c(Cl)c2)c(-c2ccccc2)o1 +477815,O=C(O)CCCc1nc(-c2cc(Cl)c(Cl)cc2)c(-c2ccccc2)o1,376.05017,[M+H]+,60.0,val,O=C(O)CCCc1nc(-c2ccc(Cl)c(Cl)c2)c(-c2ccccc2)o1 +477816,O=C(O)CCCc1nc(-c2cc(Cl)c(Cl)cc2)c(-c2ccccc2)o1,376.05017,[M+H]+,30.0,val,O=C(O)CCCc1nc(-c2ccc(Cl)c(Cl)c2)c(-c2ccccc2)o1 +477817,O=C(O)CCCc1nc(-c2cc(Cl)c(Cl)cc2)c(-c2ccccc2)o1,376.05017,[M+H]+,20.0,val,O=C(O)CCCc1nc(-c2ccc(Cl)c(Cl)c2)c(-c2ccccc2)o1 +477818,O=C(O)CCCc1nc(-c2cc(Cl)c(Cl)cc2)c(-c2ccccc2)o1,376.05017,[M+H]+,60.0,val,O=C(O)CCCc1nc(-c2ccc(Cl)c(Cl)c2)c(-c2ccccc2)o1 +477819,O=C(O)CCCc1nc(-c2cc(Cl)c(Cl)cc2)c(-c2ccccc2)o1,376.05017,[M+H]+,30.0,val,O=C(O)CCCc1nc(-c2ccc(Cl)c(Cl)c2)c(-c2ccccc2)o1 +477820,O=C(O)CCCc1nc(-c2cc(Cl)c(Cl)cc2)c(-c2ccccc2)o1,376.05017,[M+H]+,20.0,val,O=C(O)CCCc1nc(-c2ccc(Cl)c(Cl)c2)c(-c2ccccc2)o1 +477821,O=C(CC1(O)C(=O)Nc2c(Cl)ccc(Cl)c21)c1ccc(C2CC2)cc1,376.05017,[M+H]+,20.0,val,O=C(CC1(O)C(=O)Nc2c(Cl)ccc(Cl)c21)c1ccc(C2CC2)cc1 +477822,O=C(CC1(O)C(=O)Nc2c(Cl)ccc(Cl)c21)c1ccc(C2CC2)cc1,376.05017,[M+H]+,20.0,val,O=C(CC1(O)C(=O)Nc2c(Cl)ccc(Cl)c21)c1ccc(C2CC2)cc1 +477823,O=C(CC1(O)C(=O)Nc2c(Cl)ccc(Cl)c21)c1ccc(C2CC2)cc1,376.05017,[M+H]+,60.0,val,O=C(CC1(O)C(=O)Nc2c(Cl)ccc(Cl)c21)c1ccc(C2CC2)cc1 +477824,O=C(CC1(O)C(=O)Nc2c(Cl)ccc(Cl)c21)c1ccc(C2CC2)cc1,376.05017,[M+H]+,30.0,val,O=C(CC1(O)C(=O)Nc2c(Cl)ccc(Cl)c21)c1ccc(C2CC2)cc1 +477825,O=C(CC1(O)C(=O)Nc2c(Cl)ccc(Cl)c21)c1ccc(C2CC2)cc1,376.05017,[M+H]+,20.0,val,O=C(CC1(O)C(=O)Nc2c(Cl)ccc(Cl)c21)c1ccc(C2CC2)cc1 +477826,O=C(NCCc1coc(-c2ccc(F)cc2)n1)C(F)(F)c1ccccc1,361.11584,[M+H]+,20.0,val,O=C(NCCc1coc(-c2ccc(F)cc2)n1)C(F)(F)c1ccccc1 +477827,O=C(NCCc1coc(-c2ccc(F)cc2)n1)C(F)(F)c1ccccc1,361.11584,[M+H]+,20.0,val,O=C(NCCc1coc(-c2ccc(F)cc2)n1)C(F)(F)c1ccccc1 +477828,O=C(NCCc1coc(-c2ccc(F)cc2)n1)C(F)(F)c1ccccc1,361.11584,[M+H]+,60.0,val,O=C(NCCc1coc(-c2ccc(F)cc2)n1)C(F)(F)c1ccccc1 +477829,O=C(NCCc1coc(-c2ccc(F)cc2)n1)C(F)(F)c1ccccc1,361.11584,[M+H]+,30.0,val,O=C(NCCc1coc(-c2ccc(F)cc2)n1)C(F)(F)c1ccccc1 +477830,O=C(NCCc1coc(-c2ccc(F)cc2)n1)C(F)(F)c1ccccc1,361.11584,[M+H]+,20.0,val,O=C(NCCc1coc(-c2ccc(F)cc2)n1)C(F)(F)c1ccccc1 +477831,O=C(NCCc1coc(-c2ccc(F)cc2)n1)C(F)(F)c1ccccc1,361.11584,[M+H]+,60.0,val,O=C(NCCc1coc(-c2ccc(F)cc2)n1)C(F)(F)c1ccccc1 +477832,O=C(NCCc1coc(-c2ccc(F)cc2)n1)C(F)(F)c1ccccc1,361.11584,[M+H]+,30.0,val,O=C(NCCc1coc(-c2ccc(F)cc2)n1)C(F)(F)c1ccccc1 +477833,O=C(NCCc1coc(-c2ccc(F)cc2)n1)C(F)(F)c1ccccc1,361.11584,[M+H]+,20.0,val,O=C(NCCc1coc(-c2ccc(F)cc2)n1)C(F)(F)c1ccccc1 +477834,O=[N+]([O-])c1cn2C[C@H](OCc3cnc(-c4ccc(OC(F)(F)F)cc4)cc3)COc2n1,471.06885,[M+Cl]-,20.0,val,O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(-c3ccc(OC(F)(F)F)cc3)nc1)C2 +477835,O=[N+]([O-])c1cn2C[C@H](OCc3cnc(-c4ccc(OC(F)(F)F)cc4)cc3)COc2n1,471.06885,[M+Cl]-,15.0,val,O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(-c3ccc(OC(F)(F)F)cc3)nc1)C2 +477836,O=[N+]([O-])c1cn2C[C@H](OCc3cnc(-c4ccc(OC(F)(F)F)cc4)cc3)COc2n1,481.09766,[M+FA]-,20.0,val,O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(-c3ccc(OC(F)(F)F)cc3)nc1)C2 +477837,O=[N+]([O-])c1cn2C[C@H](OCc3cnc(-c4ccc(OC(F)(F)F)cc4)cc3)COc2n1,481.09766,[M+FA]-,20.0,val,O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(-c3ccc(OC(F)(F)F)cc3)nc1)C2 +477838,O=[N+]([O-])c1cn2C[C@H](OCc3cnc(-c4ccc(OC(F)(F)F)cc4)cc3)COc2n1,481.09766,[M+FA]-,60.0,val,O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(-c3ccc(OC(F)(F)F)cc3)nc1)C2 +477839,O=[N+]([O-])c1cn2C[C@H](OCc3cnc(-c4ccc(OC(F)(F)F)cc4)cc3)COc2n1,481.09766,[M+FA]-,15.0,val,O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(-c3ccc(OC(F)(F)F)cc3)nc1)C2 +477840,O=[N+]([O-])c1cn2C[C@H](OCc3cnc(-c4ccc(OC(F)(F)F)cc4)cc3)COc2n1,481.09766,[M+FA]-,20.0,val,O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(-c3ccc(OC(F)(F)F)cc3)nc1)C2 +477841,O=[N+]([O-])c1cn2C[C@H](OCc3cnc(-c4ccc(OC(F)(F)F)cc4)cc3)COc2n1,481.09766,[M+FA]-,60.0,val,O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(-c3ccc(OC(F)(F)F)cc3)nc1)C2 +477842,O=[N+]([O-])c1cn2C[C@H](OCc3cnc(-c4ccc(OC(F)(F)F)cc4)cc3)COc2n1,481.09766,[M+FA]-,15.0,val,O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(-c3ccc(OC(F)(F)F)cc3)nc1)C2 +477843,O=[N+]([O-])c1cn2C[C@H](OCc3cnc(-c4ccc(OC(F)(F)F)cc4)cc3)COc2n1,481.09766,[M+FA]-,20.0,val,O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(-c3ccc(OC(F)(F)F)cc3)nc1)C2 +477844,O=[N+]([O-])c1cn2C[C@H](OCc3cnc(-c4ccc(OC(F)(F)F)cc4)cc3)COc2n1,437.10673,[M+H]+,20.0,val,O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(-c3ccc(OC(F)(F)F)cc3)nc1)C2 +477845,O=[N+]([O-])c1cn2C[C@H](OCc3cnc(-c4ccc(OC(F)(F)F)cc4)cc3)COc2n1,437.10673,[M+H]+,20.0,val,O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(-c3ccc(OC(F)(F)F)cc3)nc1)C2 +477846,O=[N+]([O-])c1cn2C[C@H](OCc3cnc(-c4ccc(OC(F)(F)F)cc4)cc3)COc2n1,437.10673,[M+H]+,60.0,val,O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(-c3ccc(OC(F)(F)F)cc3)nc1)C2 +477847,O=[N+]([O-])c1cn2C[C@H](OCc3cnc(-c4ccc(OC(F)(F)F)cc4)cc3)COc2n1,437.10673,[M+H]+,30.0,val,O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(-c3ccc(OC(F)(F)F)cc3)nc1)C2 +477848,O=[N+]([O-])c1cn2C[C@H](OCc3cnc(-c4ccc(OC(F)(F)F)cc4)cc3)COc2n1,437.10673,[M+H]+,20.0,val,O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(-c3ccc(OC(F)(F)F)cc3)nc1)C2 +477849,O=[N+]([O-])c1cn2C[C@H](OCc3cnc(-c4ccc(OC(F)(F)F)cc4)cc3)COc2n1,437.10673,[M+H]+,60.0,val,O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(-c3ccc(OC(F)(F)F)cc3)nc1)C2 +477850,O=[N+]([O-])c1cn2C[C@H](OCc3cnc(-c4ccc(OC(F)(F)F)cc4)cc3)COc2n1,437.10673,[M+H]+,30.0,val,O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(-c3ccc(OC(F)(F)F)cc3)nc1)C2 +477851,O=[N+]([O-])c1cn2C[C@H](OCc3cnc(-c4ccc(OC(F)(F)F)cc4)cc3)COc2n1,437.10673,[M+H]+,20.0,val,O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(-c3ccc(OC(F)(F)F)cc3)nc1)C2 +477852,Cc1c(C#N)cccc1C(=O)Nc1cc(F)c(-n2ccnc2C)cc1,333.11571,[M-H]-,20.0,val,Cc1c(C#N)cccc1C(=O)Nc1ccc(-n2ccnc2C)c(F)c1 +477853,Cc1c(C#N)cccc1C(=O)Nc1cc(F)c(-n2ccnc2C)cc1,333.11571,[M-H]-,20.0,val,Cc1c(C#N)cccc1C(=O)Nc1ccc(-n2ccnc2C)c(F)c1 +477854,Cc1c(C#N)cccc1C(=O)Nc1cc(F)c(-n2ccnc2C)cc1,333.11571,[M-H]-,60.0,val,Cc1c(C#N)cccc1C(=O)Nc1ccc(-n2ccnc2C)c(F)c1 +477855,Cc1c(C#N)cccc1C(=O)Nc1cc(F)c(-n2ccnc2C)cc1,333.11571,[M-H]-,20.0,val,Cc1c(C#N)cccc1C(=O)Nc1ccc(-n2ccnc2C)c(F)c1 +477856,Cc1c(C#N)cccc1C(=O)Nc1cc(F)c(-n2ccnc2C)cc1,333.11571,[M-H]-,45.0,val,Cc1c(C#N)cccc1C(=O)Nc1ccc(-n2ccnc2C)c(F)c1 +477857,Cc1c(C#N)cccc1C(=O)Nc1cc(F)c(-n2ccnc2C)cc1,333.11571,[M-H]-,60.0,val,Cc1c(C#N)cccc1C(=O)Nc1ccc(-n2ccnc2C)c(F)c1 +477858,Cc1c(C#N)cccc1C(=O)Nc1cc(F)c(-n2ccnc2C)cc1,333.11571,[M-H]-,20.0,val,Cc1c(C#N)cccc1C(=O)Nc1ccc(-n2ccnc2C)c(F)c1 +477859,Cc1c(C#N)cccc1C(=O)Nc1cc(F)c(-n2ccnc2C)cc1,333.11571,[M-H]-,45.0,val,Cc1c(C#N)cccc1C(=O)Nc1ccc(-n2ccnc2C)c(F)c1 +477860,Cc1c(C#N)cccc1C(=O)Nc1cc(F)c(-n2ccnc2C)cc1,335.13027,[M+H]+,20.0,val,Cc1c(C#N)cccc1C(=O)Nc1ccc(-n2ccnc2C)c(F)c1 +477861,Cc1c(C#N)cccc1C(=O)Nc1cc(F)c(-n2ccnc2C)cc1,335.13027,[M+H]+,20.0,val,Cc1c(C#N)cccc1C(=O)Nc1ccc(-n2ccnc2C)c(F)c1 +477862,Cc1c(C#N)cccc1C(=O)Nc1cc(F)c(-n2ccnc2C)cc1,335.13027,[M+H]+,60.0,val,Cc1c(C#N)cccc1C(=O)Nc1ccc(-n2ccnc2C)c(F)c1 +477863,Cc1c(C#N)cccc1C(=O)Nc1cc(F)c(-n2ccnc2C)cc1,335.13027,[M+H]+,20.0,val,Cc1c(C#N)cccc1C(=O)Nc1ccc(-n2ccnc2C)c(F)c1 +477864,Cc1c(C#N)cccc1C(=O)Nc1cc(F)c(-n2ccnc2C)cc1,335.13027,[M+H]+,60.0,val,Cc1c(C#N)cccc1C(=O)Nc1ccc(-n2ccnc2C)c(F)c1 +477865,Cc1c(C#N)cccc1C(=O)Nc1cc(F)c(-n2ccnc2C)cc1,335.13027,[M+H]+,20.0,val,Cc1c(C#N)cccc1C(=O)Nc1ccc(-n2ccnc2C)c(F)c1 +477866,Cn1nccc1-c1cccc(-c2noc(Cc3ccccc3F)n2)c1,335.13027,[M+H]+,20.0,val,Cn1nccc1-c1cccc(-c2noc(Cc3ccccc3F)n2)c1 +477867,Cn1nccc1-c1cccc(-c2noc(Cc3ccccc3F)n2)c1,335.13027,[M+H]+,20.0,val,Cn1nccc1-c1cccc(-c2noc(Cc3ccccc3F)n2)c1 +477868,Cn1nccc1-c1cccc(-c2noc(Cc3ccccc3F)n2)c1,335.13027,[M+H]+,45.0,val,Cn1nccc1-c1cccc(-c2noc(Cc3ccccc3F)n2)c1 +477869,Cn1nccc1-c1cccc(-c2noc(Cc3ccccc3F)n2)c1,335.13027,[M+H]+,60.0,val,Cn1nccc1-c1cccc(-c2noc(Cc3ccccc3F)n2)c1 +477870,Cn1nccc1-c1cccc(-c2noc(Cc3ccccc3F)n2)c1,335.13027,[M+H]+,20.0,val,Cn1nccc1-c1cccc(-c2noc(Cc3ccccc3F)n2)c1 +477871,Cn1nccc1-c1cccc(-c2noc(Cc3ccccc3F)n2)c1,335.13027,[M+H]+,20.0,val,Cn1nccc1-c1cccc(-c2noc(Cc3ccccc3F)n2)c1 +477872,Cn1nccc1-c1cccc(-c2noc(Cc3ccccc3F)n2)c1,335.13027,[M+H]+,60.0,val,Cn1nccc1-c1cccc(-c2noc(Cc3ccccc3F)n2)c1 +477873,Cn1nccc1-c1cccc(-c2noc(Cc3ccccc3F)n2)c1,335.13027,[M+H]+,45.0,val,Cn1nccc1-c1cccc(-c2noc(Cc3ccccc3F)n2)c1 +477874,Cn1ccc(Cn2cnc3c(sc(-c4ccccc4)c3)c2=O)cc1=O,350.09577,[M+H]+,20.0,val,Cn1ccc(Cn2cnc3cc(-c4ccccc4)sc3c2=O)cc1=O +477875,Cn1ccc(Cn2cnc3c(sc(-c4ccccc4)c3)c2=O)cc1=O,350.09577,[M+H]+,20.0,val,Cn1ccc(Cn2cnc3cc(-c4ccccc4)sc3c2=O)cc1=O +477876,Cn1ccc(Cn2cnc3c(sc(-c4ccccc4)c3)c2=O)cc1=O,350.09577,[M+H]+,60.0,val,Cn1ccc(Cn2cnc3cc(-c4ccccc4)sc3c2=O)cc1=O +477877,Cn1ccc(Cn2cnc3c(sc(-c4ccccc4)c3)c2=O)cc1=O,350.09577,[M+H]+,20.0,val,Cn1ccc(Cn2cnc3cc(-c4ccccc4)sc3c2=O)cc1=O +477878,Cn1ccc(Cn2cnc3c(sc(-c4ccccc4)c3)c2=O)cc1=O,350.09577,[M+H]+,45.0,val,Cn1ccc(Cn2cnc3cc(-c4ccccc4)sc3c2=O)cc1=O +477879,O=C(Cc1noc2ccccc12)NCc1c(-c2cccs2)nccc1,348.08122,[M-H]-,20.0,val,O=C(Cc1noc2ccccc12)NCc1cccnc1-c1cccs1 +477880,O=C(Cc1noc2ccccc12)NCc1c(-c2cccs2)nccc1,348.08122,[M-H]-,20.0,val,O=C(Cc1noc2ccccc12)NCc1cccnc1-c1cccs1 +477881,O=C(Cc1noc2ccccc12)NCc1c(-c2cccs2)nccc1,348.08122,[M-H]-,60.0,val,O=C(Cc1noc2ccccc12)NCc1cccnc1-c1cccs1 +477882,O=C(Cc1noc2ccccc12)NCc1c(-c2cccs2)nccc1,348.08122,[M-H]-,30.0,val,O=C(Cc1noc2ccccc12)NCc1cccnc1-c1cccs1 +477883,O=C(Cc1noc2ccccc12)NCc1c(-c2cccs2)nccc1,348.08122,[M-H]-,20.0,val,O=C(Cc1noc2ccccc12)NCc1cccnc1-c1cccs1 +477884,O=C(Cc1noc2ccccc12)NCc1c(-c2cccs2)nccc1,350.09577,[M+H]+,20.0,val,O=C(Cc1noc2ccccc12)NCc1cccnc1-c1cccs1 +477885,O=C(Cc1noc2ccccc12)NCc1c(-c2cccs2)nccc1,350.09577,[M+H]+,20.0,val,O=C(Cc1noc2ccccc12)NCc1cccnc1-c1cccs1 +477886,O=C(Cc1noc2ccccc12)NCc1c(-c2cccs2)nccc1,350.09577,[M+H]+,60.0,val,O=C(Cc1noc2ccccc12)NCc1cccnc1-c1cccs1 +477887,O=C(Cc1noc2ccccc12)NCc1c(-c2cccs2)nccc1,350.09577,[M+H]+,30.0,val,O=C(Cc1noc2ccccc12)NCc1cccnc1-c1cccs1 +477888,O=C(Cc1noc2ccccc12)NCc1c(-c2cccs2)nccc1,350.09577,[M+H]+,20.0,val,O=C(Cc1noc2ccccc12)NCc1cccnc1-c1cccs1 +477889,Cc1cccc2sc(N(Cc3ccccc3)C(=O)c3ccno3)nc12,348.08122,[M-H]-,20.0,val,Cc1cccc2sc(N(Cc3ccccc3)C(=O)c3ccno3)nc12 +477890,Cc1cccc2sc(N(Cc3ccccc3)C(=O)c3ccno3)nc12,348.08122,[M-H]-,20.0,val,Cc1cccc2sc(N(Cc3ccccc3)C(=O)c3ccno3)nc12 +477891,Cc1cccc2sc(N(Cc3ccccc3)C(=O)c3ccno3)nc12,348.08122,[M-H]-,45.0,val,Cc1cccc2sc(N(Cc3ccccc3)C(=O)c3ccno3)nc12 +477892,Cc1cccc2sc(N(Cc3ccccc3)C(=O)c3ccno3)nc12,348.08122,[M-H]-,60.0,val,Cc1cccc2sc(N(Cc3ccccc3)C(=O)c3ccno3)nc12 +477893,Cc1cccc2sc(N(Cc3ccccc3)C(=O)c3ccno3)nc12,348.08122,[M-H]-,20.0,val,Cc1cccc2sc(N(Cc3ccccc3)C(=O)c3ccno3)nc12 +477894,Cc1cccc2sc(N(Cc3ccccc3)C(=O)c3ccno3)nc12,348.08122,[M-H]-,45.0,val,Cc1cccc2sc(N(Cc3ccccc3)C(=O)c3ccno3)nc12 +477895,Cc1cccc2sc(N(Cc3ccccc3)C(=O)c3ccno3)nc12,348.08122,[M-H]-,60.0,val,Cc1cccc2sc(N(Cc3ccccc3)C(=O)c3ccno3)nc12 +477896,Cc1cccc2sc(N(Cc3ccccc3)C(=O)c3ccno3)nc12,348.08122,[M-H]-,20.0,val,Cc1cccc2sc(N(Cc3ccccc3)C(=O)c3ccno3)nc12 +477897,Cn1c(SCc2cc(=O)[nH]c3ccccc23)nc2ccccc2c1=O,350.09577,[M+H]+,30.0,val,Cn1c(SCc2cc(=O)[nH]c3ccccc23)nc2ccccc2c1=O +477898,Cn1c(SCc2cc(=O)[nH]c3ccccc23)nc2ccccc2c1=O,350.09577,[M+H]+,30.0,val,Cn1c(SCc2cc(=O)[nH]c3ccccc23)nc2ccccc2c1=O +477899,Cn1c(SCc2cc(=O)[nH]c3ccccc23)nc2ccccc2c1=O,350.09577,[M+H]+,60.0,val,Cn1c(SCc2cc(=O)[nH]c3ccccc23)nc2ccccc2c1=O +477900,Cn1c(SCc2cc(=O)[nH]c3ccccc23)nc2ccccc2c1=O,350.09577,[M+H]+,20.0,val,Cn1c(SCc2cc(=O)[nH]c3ccccc23)nc2ccccc2c1=O +477901,Cn1c(SCc2cc(=O)[nH]c3ccccc23)nc2ccccc2c1=O,350.09577,[M+H]+,30.0,val,Cn1c(SCc2cc(=O)[nH]c3ccccc23)nc2ccccc2c1=O +477902,Cc1cc2nnc(SCc3ccc4c(c3)OCO4)n2c2ccccc12,350.09577,[M+H]+,20.0,val,Cc1cc2nnc(SCc3ccc4c(c3)OCO4)n2c2ccccc12 +477903,Cc1cc2nnc(SCc3ccc4c(c3)OCO4)n2c2ccccc12,350.09577,[M+H]+,20.0,val,Cc1cc2nnc(SCc3ccc4c(c3)OCO4)n2c2ccccc12 +477904,Cc1cc2nnc(SCc3ccc4c(c3)OCO4)n2c2ccccc12,350.09577,[M+H]+,60.0,val,Cc1cc2nnc(SCc3ccc4c(c3)OCO4)n2c2ccccc12 +477905,Cc1cc2nnc(SCc3ccc4c(c3)OCO4)n2c2ccccc12,350.09577,[M+H]+,30.0,val,Cc1cc2nnc(SCc3ccc4c(c3)OCO4)n2c2ccccc12 +477906,Cc1cc2nnc(SCc3ccc4c(c3)OCO4)n2c2ccccc12,350.09577,[M+H]+,20.0,val,Cc1cc2nnc(SCc3ccc4c(c3)OCO4)n2c2ccccc12 +477907,Cc1cc2nnc(SCc3ccc4c(c3)OCO4)n2c2ccccc12,350.09577,[M+H]+,60.0,val,Cc1cc2nnc(SCc3ccc4c(c3)OCO4)n2c2ccccc12 +477908,Cc1cc2nnc(SCc3ccc4c(c3)OCO4)n2c2ccccc12,350.09577,[M+H]+,30.0,val,Cc1cc2nnc(SCc3ccc4c(c3)OCO4)n2c2ccccc12 +477909,Cc1cc2nnc(SCc3ccc4c(c3)OCO4)n2c2ccccc12,350.09577,[M+H]+,20.0,val,Cc1cc2nnc(SCc3ccc4c(c3)OCO4)n2c2ccccc12 +477910,Cc1cccc2sc(N(Cc3ccccc3)C(=O)c3ccno3)nc12,350.09577,[M+H]+,20.0,val,Cc1cccc2sc(N(Cc3ccccc3)C(=O)c3ccno3)nc12 +477911,Cc1cccc2sc(N(Cc3ccccc3)C(=O)c3ccno3)nc12,350.09577,[M+H]+,20.0,val,Cc1cccc2sc(N(Cc3ccccc3)C(=O)c3ccno3)nc12 +477912,Cc1cccc2sc(N(Cc3ccccc3)C(=O)c3ccno3)nc12,350.09577,[M+H]+,60.0,val,Cc1cccc2sc(N(Cc3ccccc3)C(=O)c3ccno3)nc12 +477913,Cc1cccc2sc(N(Cc3ccccc3)C(=O)c3ccno3)nc12,350.09577,[M+H]+,30.0,val,Cc1cccc2sc(N(Cc3ccccc3)C(=O)c3ccno3)nc12 +477914,Cc1cccc2sc(N(Cc3ccccc3)C(=O)c3ccno3)nc12,350.09577,[M+H]+,20.0,val,Cc1cccc2sc(N(Cc3ccccc3)C(=O)c3ccno3)nc12 +477915,c1ccc(-c2nc3c(CCC3)c(-n3ccc4c3ccnc4)n2)nc1,314.14002,[M+H]+,20.0,val,c1ccc(-c2nc3c(c(-n4ccc5cnccc54)n2)CCC3)nc1 +477916,c1ccc(-c2nc3c(CCC3)c(-n3ccc4c3ccnc4)n2)nc1,314.14002,[M+H]+,20.0,val,c1ccc(-c2nc3c(c(-n4ccc5cnccc54)n2)CCC3)nc1 +477917,c1ccc(-c2nc3c(CCC3)c(-n3ccc4c3ccnc4)n2)nc1,314.14002,[M+H]+,60.0,val,c1ccc(-c2nc3c(c(-n4ccc5cnccc54)n2)CCC3)nc1 +477918,c1ccc(-c2nc3c(CCC3)c(-n3ccc4c3ccnc4)n2)nc1,314.14002,[M+H]+,20.0,val,c1ccc(-c2nc3c(c(-n4ccc5cnccc54)n2)CCC3)nc1 +477919,c1ccc(-c2nc3c(CCC3)c(-n3ccc4c3ccnc4)n2)nc1,314.14002,[M+H]+,75.0,val,c1ccc(-c2nc3c(c(-n4ccc5cnccc54)n2)CCC3)nc1 +477920,c1ccc(-c2nc3c(CCC3)c(-n3ccc4c3ccnc4)n2)nc1,314.14002,[M+H]+,60.0,val,c1ccc(-c2nc3c(c(-n4ccc5cnccc54)n2)CCC3)nc1 +477921,c1ccc(-c2nc3c(CCC3)c(-n3ccc4c3ccnc4)n2)nc1,314.14002,[M+H]+,20.0,val,c1ccc(-c2nc3c(c(-n4ccc5cnccc54)n2)CCC3)nc1 +477922,c1ccc(-c2nc3c(CCC3)c(-n3ccc4c3ccnc4)n2)nc1,314.14002,[M+H]+,75.0,val,c1ccc(-c2nc3c(c(-n4ccc5cnccc54)n2)CCC3)nc1 +477923,Cc1cc(NCc2ccccn2)n2c(nc3ccccc32)c1C#N,312.12547,[M-H]-,20.0,val,Cc1cc(NCc2ccccn2)n2c(nc3ccccc32)c1C#N +477924,Cc1cc(NCc2ccccn2)n2c(nc3ccccc32)c1C#N,312.12547,[M-H]-,20.0,val,Cc1cc(NCc2ccccn2)n2c(nc3ccccc32)c1C#N +477925,Cc1cc(NCc2ccccn2)n2c(nc3ccccc32)c1C#N,312.12547,[M-H]-,45.0,val,Cc1cc(NCc2ccccn2)n2c(nc3ccccc32)c1C#N +477926,Cc1cc(NCc2ccccn2)n2c(nc3ccccc32)c1C#N,312.12547,[M-H]-,60.0,val,Cc1cc(NCc2ccccn2)n2c(nc3ccccc32)c1C#N +477927,Cc1cc(NCc2ccccn2)n2c(nc3ccccc32)c1C#N,312.12547,[M-H]-,20.0,val,Cc1cc(NCc2ccccn2)n2c(nc3ccccc32)c1C#N +477928,Cc1cc(NCc2ccccn2)n2c(nc3ccccc32)c1C#N,314.14002,[M+H]+,20.0,val,Cc1cc(NCc2ccccn2)n2c(nc3ccccc32)c1C#N +477929,Cc1cc(NCc2ccccn2)n2c(nc3ccccc32)c1C#N,314.14002,[M+H]+,20.0,val,Cc1cc(NCc2ccccn2)n2c(nc3ccccc32)c1C#N +477930,Cc1cc(NCc2ccccn2)n2c(nc3ccccc32)c1C#N,314.14002,[M+H]+,45.0,val,Cc1cc(NCc2ccccn2)n2c(nc3ccccc32)c1C#N +477931,Cc1cc(NCc2ccccn2)n2c(nc3ccccc32)c1C#N,314.14002,[M+H]+,60.0,val,Cc1cc(NCc2ccccn2)n2c(nc3ccccc32)c1C#N +477932,Cc1cc(NCc2ccccn2)n2c(nc3ccccc32)c1C#N,314.14002,[M+H]+,20.0,val,Cc1cc(NCc2ccccn2)n2c(nc3ccccc32)c1C#N +477933,Cn1c2ccccc2n2c(SCc3cc4ccccc4nc3)nnc12,346.11209,[M+H]+,20.0,val,Cn1c2ccccc2n2c(SCc3cnc4ccccc4c3)nnc12 +477934,Cn1c2ccccc2n2c(SCc3cc4ccccc4nc3)nnc12,346.11209,[M+H]+,20.0,val,Cn1c2ccccc2n2c(SCc3cnc4ccccc4c3)nnc12 +477935,Cn1c2ccccc2n2c(SCc3cc4ccccc4nc3)nnc12,346.11209,[M+H]+,60.0,val,Cn1c2ccccc2n2c(SCc3cnc4ccccc4c3)nnc12 +477936,Cn1c2ccccc2n2c(SCc3cc4ccccc4nc3)nnc12,346.11209,[M+H]+,30.0,val,Cn1c2ccccc2n2c(SCc3cnc4ccccc4c3)nnc12 +477937,Cn1c2ccccc2n2c(SCc3cc4ccccc4nc3)nnc12,346.11209,[M+H]+,20.0,val,Cn1c2ccccc2n2c(SCc3cnc4ccccc4c3)nnc12 +477938,Cn1c2ccccc2n2c(SCc3cc4ccccc4nc3)nnc12,346.11209,[M+H]+,60.0,val,Cn1c2ccccc2n2c(SCc3cnc4ccccc4c3)nnc12 +477939,Cn1c2ccccc2n2c(SCc3cc4ccccc4nc3)nnc12,346.11209,[M+H]+,30.0,val,Cn1c2ccccc2n2c(SCc3cnc4ccccc4c3)nnc12 +477940,Cn1c2ccccc2n2c(SCc3cc4ccccc4nc3)nnc12,346.11209,[M+H]+,20.0,val,Cn1c2ccccc2n2c(SCc3cnc4ccccc4c3)nnc12 +477941,O=C(NCc1ccsc1)C1c2ccccc2Oc2ccccc21,322.08963,[M+H]+,20.0,val,O=C(NCc1ccsc1)C1c2ccccc2Oc2ccccc21 +477942,O=C(NCc1ccsc1)C1c2ccccc2Oc2ccccc21,322.08963,[M+H]+,20.0,val,O=C(NCc1ccsc1)C1c2ccccc2Oc2ccccc21 +477943,O=C(NCc1ccsc1)C1c2ccccc2Oc2ccccc21,322.08963,[M+H]+,60.0,val,O=C(NCc1ccsc1)C1c2ccccc2Oc2ccccc21 +477944,O=C(NCc1ccsc1)C1c2ccccc2Oc2ccccc21,322.08963,[M+H]+,30.0,val,O=C(NCc1ccsc1)C1c2ccccc2Oc2ccccc21 +477945,O=C(NCc1ccsc1)C1c2ccccc2Oc2ccccc21,322.08963,[M+H]+,20.0,val,O=C(NCc1ccsc1)C1c2ccccc2Oc2ccccc21 +477946,O=C(NCc1ccsc1)C1c2ccccc2Oc2ccccc21,322.08963,[M+H]+,60.0,val,O=C(NCc1ccsc1)C1c2ccccc2Oc2ccccc21 +477947,O=C(NCc1ccsc1)C1c2ccccc2Oc2ccccc21,322.08963,[M+H]+,30.0,val,O=C(NCc1ccsc1)C1c2ccccc2Oc2ccccc21 +477948,O=C(NCc1ccsc1)C1c2ccccc2Oc2ccccc21,322.08963,[M+H]+,20.0,val,O=C(NCc1ccsc1)C1c2ccccc2Oc2ccccc21 +477949,CN(Cc1ccco1)S(=O)(=O)c1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1,437.01351,[M-H]-,20.0,val,CN(Cc1ccco1)S(=O)(=O)c1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1 +477950,CN(Cc1ccco1)S(=O)(=O)c1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1,437.01351,[M-H]-,20.0,val,CN(Cc1ccco1)S(=O)(=O)c1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1 +477951,CN(Cc1ccco1)S(=O)(=O)c1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1,437.01351,[M-H]-,45.0,val,CN(Cc1ccco1)S(=O)(=O)c1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1 +477952,CN(Cc1ccco1)S(=O)(=O)c1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1,437.01351,[M-H]-,60.0,val,CN(Cc1ccco1)S(=O)(=O)c1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1 +477953,CN(Cc1ccco1)S(=O)(=O)c1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1,437.01351,[M-H]-,20.0,val,CN(Cc1ccco1)S(=O)(=O)c1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1 +477954,CN(Cc1ccco1)S(=O)(=O)c1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1,437.01351,[M-H]-,20.0,val,CN(Cc1ccco1)S(=O)(=O)c1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1 +477955,CN(Cc1ccco1)S(=O)(=O)c1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1,437.01351,[M-H]-,45.0,val,CN(Cc1ccco1)S(=O)(=O)c1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1 +477956,CN(Cc1ccco1)S(=O)(=O)c1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1,437.01351,[M-H]-,60.0,val,CN(Cc1ccco1)S(=O)(=O)c1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1 +477957,CN(Cc1ccco1)S(=O)(=O)c1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1,472.99018,[M+Cl]-,20.0,val,CN(Cc1ccco1)S(=O)(=O)c1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1 +477958,CN(Cc1ccco1)S(=O)(=O)c1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1,472.99018,[M+Cl]-,20.0,val,CN(Cc1ccco1)S(=O)(=O)c1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1 +477959,CN(Cc1ccco1)S(=O)(=O)c1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1,472.99018,[M+Cl]-,60.0,val,CN(Cc1ccco1)S(=O)(=O)c1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1 +477960,CN(Cc1ccco1)S(=O)(=O)c1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1,472.99018,[M+Cl]-,15.0,val,CN(Cc1ccco1)S(=O)(=O)c1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1 +477961,CN(Cc1ccco1)S(=O)(=O)c1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1,472.99018,[M+Cl]-,20.0,val,CN(Cc1ccco1)S(=O)(=O)c1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1 +477962,COC(=O)Nc1c(N)nc(-c2nn(Cc3ccccc3F)c3c2cc(F)cn3)nc1N,425.12915,[M-H]-,20.0,val,COC(=O)Nc1c(N)nc(-c2nn(Cc3ccccc3F)c3ncc(F)cc23)nc1N +477963,COC(=O)Nc1c(N)nc(-c2nn(Cc3ccccc3F)c3c2cc(F)cn3)nc1N,425.12915,[M-H]-,20.0,val,COC(=O)Nc1c(N)nc(-c2nn(Cc3ccccc3F)c3ncc(F)cc23)nc1N +477964,COC(=O)Nc1c(N)nc(-c2nn(Cc3ccccc3F)c3c2cc(F)cn3)nc1N,425.12915,[M-H]-,60.0,val,COC(=O)Nc1c(N)nc(-c2nn(Cc3ccccc3F)c3ncc(F)cc23)nc1N +477965,COC(=O)Nc1c(N)nc(-c2nn(Cc3ccccc3F)c3c2cc(F)cn3)nc1N,425.12915,[M-H]-,15.0,val,COC(=O)Nc1c(N)nc(-c2nn(Cc3ccccc3F)c3ncc(F)cc23)nc1N +477966,COC(=O)Nc1c(N)nc(-c2nn(Cc3ccccc3F)c3c2cc(F)cn3)nc1N,425.12915,[M-H]-,20.0,val,COC(=O)Nc1c(N)nc(-c2nn(Cc3ccccc3F)c3ncc(F)cc23)nc1N +477967,COC(=O)Nc1c(N)nc(-c2nn(Cc3ccccc3F)c3c2cc(F)cn3)nc1N,427.1437,[M+H]+,20.0,val,COC(=O)Nc1c(N)nc(-c2nn(Cc3ccccc3F)c3ncc(F)cc23)nc1N +477968,COC(=O)Nc1c(N)nc(-c2nn(Cc3ccccc3F)c3c2cc(F)cn3)nc1N,427.1437,[M+H]+,20.0,val,COC(=O)Nc1c(N)nc(-c2nn(Cc3ccccc3F)c3ncc(F)cc23)nc1N +477969,COC(=O)Nc1c(N)nc(-c2nn(Cc3ccccc3F)c3c2cc(F)cn3)nc1N,427.1437,[M+H]+,60.0,val,COC(=O)Nc1c(N)nc(-c2nn(Cc3ccccc3F)c3ncc(F)cc23)nc1N +477970,COC(=O)Nc1c(N)nc(-c2nn(Cc3ccccc3F)c3c2cc(F)cn3)nc1N,427.1437,[M+H]+,20.0,val,COC(=O)Nc1c(N)nc(-c2nn(Cc3ccccc3F)c3ncc(F)cc23)nc1N +477971,COC(=O)Nc1c(N)nc(-c2nn(Cc3ccccc3F)c3c2cc(F)cn3)nc1N,427.1437,[M+H]+,45.0,val,COC(=O)Nc1c(N)nc(-c2nn(Cc3ccccc3F)c3ncc(F)cc23)nc1N +477972,COC(=O)Nc1c(N)nc(-c2nn(Cc3ccccc3F)c3c2cc(F)cn3)nc1N,425.12915,[M-H]-,20.0,val,COC(=O)Nc1c(N)nc(-c2nn(Cc3ccccc3F)c3ncc(F)cc23)nc1N +477973,COC(=O)Nc1c(N)nc(-c2nn(Cc3ccccc3F)c3c2cc(F)cn3)nc1N,425.12915,[M-H]-,20.0,val,COC(=O)Nc1c(N)nc(-c2nn(Cc3ccccc3F)c3ncc(F)cc23)nc1N +477974,COC(=O)Nc1c(N)nc(-c2nn(Cc3ccccc3F)c3c2cc(F)cn3)nc1N,425.12915,[M-H]-,60.0,val,COC(=O)Nc1c(N)nc(-c2nn(Cc3ccccc3F)c3ncc(F)cc23)nc1N +477975,COC(=O)Nc1c(N)nc(-c2nn(Cc3ccccc3F)c3c2cc(F)cn3)nc1N,425.12915,[M-H]-,15.0,val,COC(=O)Nc1c(N)nc(-c2nn(Cc3ccccc3F)c3ncc(F)cc23)nc1N +477976,COC(=O)Nc1c(N)nc(-c2nn(Cc3ccccc3F)c3c2cc(F)cn3)nc1N,425.12915,[M-H]-,20.0,val,COC(=O)Nc1c(N)nc(-c2nn(Cc3ccccc3F)c3ncc(F)cc23)nc1N +477977,COC(=O)Nc1c(N)nc(-c2nn(Cc3ccccc3F)c3c2cc(F)cn3)nc1N,425.12915,[M-H]-,60.0,val,COC(=O)Nc1c(N)nc(-c2nn(Cc3ccccc3F)c3ncc(F)cc23)nc1N +477978,COC(=O)Nc1c(N)nc(-c2nn(Cc3ccccc3F)c3c2cc(F)cn3)nc1N,425.12915,[M-H]-,15.0,val,COC(=O)Nc1c(N)nc(-c2nn(Cc3ccccc3F)c3ncc(F)cc23)nc1N +477979,COC(=O)Nc1c(N)nc(-c2nn(Cc3ccccc3F)c3c2cc(F)cn3)nc1N,425.12915,[M-H]-,20.0,val,COC(=O)Nc1c(N)nc(-c2nn(Cc3ccccc3F)c3ncc(F)cc23)nc1N +477980,COC(=O)Nc1c(N)nc(-c2nn(Cc3ccccc3F)c3c2cc(F)cn3)nc1N,461.10583,[M+Cl]-,20.0,val,COC(=O)Nc1c(N)nc(-c2nn(Cc3ccccc3F)c3ncc(F)cc23)nc1N +477981,COC(=O)Nc1c(N)nc(-c2nn(Cc3ccccc3F)c3c2cc(F)cn3)nc1N,461.10583,[M+Cl]-,20.0,val,COC(=O)Nc1c(N)nc(-c2nn(Cc3ccccc3F)c3ncc(F)cc23)nc1N +477982,COC(=O)Nc1c(N)nc(-c2nn(Cc3ccccc3F)c3c2cc(F)cn3)nc1N,461.10583,[M+Cl]-,60.0,val,COC(=O)Nc1c(N)nc(-c2nn(Cc3ccccc3F)c3ncc(F)cc23)nc1N +477983,COC(=O)Nc1c(N)nc(-c2nn(Cc3ccccc3F)c3c2cc(F)cn3)nc1N,461.10583,[M+Cl]-,15.0,val,COC(=O)Nc1c(N)nc(-c2nn(Cc3ccccc3F)c3ncc(F)cc23)nc1N +477984,COC(=O)Nc1c(N)nc(-c2nn(Cc3ccccc3F)c3c2cc(F)cn3)nc1N,461.10583,[M+Cl]-,20.0,val,COC(=O)Nc1c(N)nc(-c2nn(Cc3ccccc3F)c3ncc(F)cc23)nc1N +477985,COC(=O)Nc1c(N)nc(-c2nn(Cc3ccccc3F)c3c2cc(F)cn3)nc1N,427.1437,[M+H]+,20.0,val,COC(=O)Nc1c(N)nc(-c2nn(Cc3ccccc3F)c3ncc(F)cc23)nc1N +477986,COC(=O)Nc1c(N)nc(-c2nn(Cc3ccccc3F)c3c2cc(F)cn3)nc1N,427.1437,[M+H]+,20.0,val,COC(=O)Nc1c(N)nc(-c2nn(Cc3ccccc3F)c3ncc(F)cc23)nc1N +477987,COC(=O)Nc1c(N)nc(-c2nn(Cc3ccccc3F)c3c2cc(F)cn3)nc1N,427.1437,[M+H]+,60.0,val,COC(=O)Nc1c(N)nc(-c2nn(Cc3ccccc3F)c3ncc(F)cc23)nc1N +477988,COC(=O)Nc1c(N)nc(-c2nn(Cc3ccccc3F)c3c2cc(F)cn3)nc1N,427.1437,[M+H]+,20.0,val,COC(=O)Nc1c(N)nc(-c2nn(Cc3ccccc3F)c3ncc(F)cc23)nc1N +477989,COC(=O)Nc1c(N)nc(-c2nn(Cc3ccccc3F)c3c2cc(F)cn3)nc1N,427.1437,[M+H]+,45.0,val,COC(=O)Nc1c(N)nc(-c2nn(Cc3ccccc3F)c3ncc(F)cc23)nc1N +477990,COC(=O)Nc1c(N)nc(-c2nn(Cc3ccccc3F)c3c2cc(F)cn3)nc1N,427.1437,[M+H]+,60.0,val,COC(=O)Nc1c(N)nc(-c2nn(Cc3ccccc3F)c3ncc(F)cc23)nc1N +477991,COC(=O)Nc1c(N)nc(-c2nn(Cc3ccccc3F)c3c2cc(F)cn3)nc1N,427.1437,[M+H]+,20.0,val,COC(=O)Nc1c(N)nc(-c2nn(Cc3ccccc3F)c3ncc(F)cc23)nc1N +477992,COC(=O)Nc1c(N)nc(-c2nn(Cc3ccccc3F)c3c2cc(F)cn3)nc1N,427.1437,[M+H]+,45.0,val,COC(=O)Nc1c(N)nc(-c2nn(Cc3ccccc3F)c3ncc(F)cc23)nc1N +477993,Cn1cc(C(=O)Nc2cc3c(cc2)OCCO3)c2ccccc2c1=O,335.10373,[M-H]-,20.0,val,Cn1cc(C(=O)Nc2ccc3c(c2)OCCO3)c2ccccc2c1=O +477994,Cn1cc(C(=O)Nc2cc3c(cc2)OCCO3)c2ccccc2c1=O,335.10373,[M-H]-,20.0,val,Cn1cc(C(=O)Nc2ccc3c(c2)OCCO3)c2ccccc2c1=O +477995,Cn1cc(C(=O)Nc2cc3c(cc2)OCCO3)c2ccccc2c1=O,335.10373,[M-H]-,60.0,val,Cn1cc(C(=O)Nc2ccc3c(c2)OCCO3)c2ccccc2c1=O +477996,Cn1cc(C(=O)Nc2cc3c(cc2)OCCO3)c2ccccc2c1=O,335.10373,[M-H]-,30.0,val,Cn1cc(C(=O)Nc2ccc3c(c2)OCCO3)c2ccccc2c1=O +477997,Cn1cc(C(=O)Nc2cc3c(cc2)OCCO3)c2ccccc2c1=O,335.10373,[M-H]-,20.0,val,Cn1cc(C(=O)Nc2ccc3c(c2)OCCO3)c2ccccc2c1=O +477998,Cn1cc(C(=O)Nc2cc3c(cc2)OCCO3)c2ccccc2c1=O,335.10373,[M-H]-,60.0,val,Cn1cc(C(=O)Nc2ccc3c(c2)OCCO3)c2ccccc2c1=O +477999,Cn1cc(C(=O)Nc2cc3c(cc2)OCCO3)c2ccccc2c1=O,335.10373,[M-H]-,30.0,val,Cn1cc(C(=O)Nc2ccc3c(c2)OCCO3)c2ccccc2c1=O +478000,Cn1cc(C(=O)Nc2cc3c(cc2)OCCO3)c2ccccc2c1=O,335.10373,[M-H]-,20.0,val,Cn1cc(C(=O)Nc2ccc3c(c2)OCCO3)c2ccccc2c1=O +478001,Cn1cc(C(=O)Nc2cc3c(cc2)OCCO3)c2ccccc2c1=O,371.08041,[M+Cl]-,20.0,val,Cn1cc(C(=O)Nc2ccc3c(c2)OCCO3)c2ccccc2c1=O +478002,Cn1cc(C(=O)Nc2cc3c(cc2)OCCO3)c2ccccc2c1=O,371.08041,[M+Cl]-,15.0,val,Cn1cc(C(=O)Nc2ccc3c(c2)OCCO3)c2ccccc2c1=O +478003,Cn1cc(C(=O)Nc2cc3c(cc2)OCCO3)c2ccccc2c1=O,381.10921,[M+FA]-,20.0,val,Cn1cc(C(=O)Nc2ccc3c(c2)OCCO3)c2ccccc2c1=O +478004,Cn1cc(C(=O)Nc2cc3c(cc2)OCCO3)c2ccccc2c1=O,381.10921,[M+FA]-,20.0,val,Cn1cc(C(=O)Nc2ccc3c(c2)OCCO3)c2ccccc2c1=O +478005,Cn1cc(C(=O)Nc2cc3c(cc2)OCCO3)c2ccccc2c1=O,381.10921,[M+FA]-,60.0,val,Cn1cc(C(=O)Nc2ccc3c(c2)OCCO3)c2ccccc2c1=O +478006,Cn1cc(C(=O)Nc2cc3c(cc2)OCCO3)c2ccccc2c1=O,381.10921,[M+FA]-,15.0,val,Cn1cc(C(=O)Nc2ccc3c(c2)OCCO3)c2ccccc2c1=O +478007,Cn1cc(C(=O)Nc2cc3c(cc2)OCCO3)c2ccccc2c1=O,381.10921,[M+FA]-,20.0,val,Cn1cc(C(=O)Nc2ccc3c(c2)OCCO3)c2ccccc2c1=O +478008,Cn1c(=O)cc(C(=O)Nc2cc3c(cc2)OCCO3)c2ccccc21,335.10373,[M-H]-,20.0,val,Cn1c(=O)cc(C(=O)Nc2ccc3c(c2)OCCO3)c2ccccc21 +478009,Cn1c(=O)cc(C(=O)Nc2cc3c(cc2)OCCO3)c2ccccc21,335.10373,[M-H]-,20.0,val,Cn1c(=O)cc(C(=O)Nc2ccc3c(c2)OCCO3)c2ccccc21 +478010,Cn1c(=O)cc(C(=O)Nc2cc3c(cc2)OCCO3)c2ccccc21,335.10373,[M-H]-,30.0,val,Cn1c(=O)cc(C(=O)Nc2ccc3c(c2)OCCO3)c2ccccc21 +478011,Cn1c(=O)cc(C(=O)Nc2cc3c(cc2)OCCO3)c2ccccc21,335.10373,[M-H]-,20.0,val,Cn1c(=O)cc(C(=O)Nc2ccc3c(c2)OCCO3)c2ccccc21 +478012,Cn1cc(C(=O)Nc2cc3c(cc2)OCCO3)c2ccccc2c1=O,337.11828,[M+H]+,20.0,val,Cn1cc(C(=O)Nc2ccc3c(c2)OCCO3)c2ccccc2c1=O +478013,Cn1cc(C(=O)Nc2cc3c(cc2)OCCO3)c2ccccc2c1=O,337.11828,[M+H]+,20.0,val,Cn1cc(C(=O)Nc2ccc3c(c2)OCCO3)c2ccccc2c1=O +478014,Cn1cc(C(=O)Nc2cc3c(cc2)OCCO3)c2ccccc2c1=O,337.11828,[M+H]+,60.0,val,Cn1cc(C(=O)Nc2ccc3c(c2)OCCO3)c2ccccc2c1=O +478015,Cn1cc(C(=O)Nc2cc3c(cc2)OCCO3)c2ccccc2c1=O,337.11828,[M+H]+,20.0,val,Cn1cc(C(=O)Nc2ccc3c(c2)OCCO3)c2ccccc2c1=O +478016,Cn1cc(C(=O)Nc2cc3c(cc2)OCCO3)c2ccccc2c1=O,337.11828,[M+H]+,45.0,val,Cn1cc(C(=O)Nc2ccc3c(c2)OCCO3)c2ccccc2c1=O +478017,Cn1c(=O)cc(C(=O)Nc2cc3c(cc2)OCCO3)c2ccccc21,337.11828,[M+H]+,20.0,val,Cn1c(=O)cc(C(=O)Nc2ccc3c(c2)OCCO3)c2ccccc21 +478018,Cn1c(=O)cc(C(=O)Nc2cc3c(cc2)OCCO3)c2ccccc21,337.11828,[M+H]+,20.0,val,Cn1c(=O)cc(C(=O)Nc2ccc3c(c2)OCCO3)c2ccccc21 +478019,Cn1c(=O)cc(C(=O)Nc2cc3c(cc2)OCCO3)c2ccccc21,337.11828,[M+H]+,60.0,val,Cn1c(=O)cc(C(=O)Nc2ccc3c(c2)OCCO3)c2ccccc21 +478020,Cn1c(=O)cc(C(=O)Nc2cc3c(cc2)OCCO3)c2ccccc21,337.11828,[M+H]+,20.0,val,Cn1c(=O)cc(C(=O)Nc2ccc3c(c2)OCCO3)c2ccccc21 +478021,Cn1c(=O)cc(C(=O)Nc2cc3c(cc2)OCCO3)c2ccccc21,337.11828,[M+H]+,45.0,val,Cn1c(=O)cc(C(=O)Nc2ccc3c(c2)OCCO3)c2ccccc21 +478022,N#CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O,335.10373,[M-H]-,20.0,val,N#CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O +478023,N#CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O,335.10373,[M-H]-,20.0,val,N#CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O +478024,N#CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O,335.10373,[M-H]-,60.0,val,N#CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O +478025,N#CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O,335.10373,[M-H]-,15.0,val,N#CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O +478026,N#CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O,335.10373,[M-H]-,20.0,val,N#CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O +478027,Cc1ccc(-c2cc(C(=O)NCc3ccc4c(c3)OCO4)no2)cc1,337.11828,[M+H]+,20.0,val,Cc1ccc(-c2cc(C(=O)NCc3ccc4c(c3)OCO4)no2)cc1 +478028,Cc1ccc(-c2cc(C(=O)NCc3ccc4c(c3)OCO4)no2)cc1,337.11828,[M+H]+,20.0,val,Cc1ccc(-c2cc(C(=O)NCc3ccc4c(c3)OCO4)no2)cc1 +478029,Cc1ccc(-c2cc(C(=O)NCc3ccc4c(c3)OCO4)no2)cc1,337.11828,[M+H]+,60.0,val,Cc1ccc(-c2cc(C(=O)NCc3ccc4c(c3)OCO4)no2)cc1 +478030,Cc1ccc(-c2cc(C(=O)NCc3ccc4c(c3)OCO4)no2)cc1,337.11828,[M+H]+,15.0,val,Cc1ccc(-c2cc(C(=O)NCc3ccc4c(c3)OCO4)no2)cc1 +478031,Cc1ccc(-c2cc(C(=O)NCc3ccc4c(c3)OCO4)no2)cc1,337.11828,[M+H]+,20.0,val,Cc1ccc(-c2cc(C(=O)NCc3ccc4c(c3)OCO4)no2)cc1 +478032,Cn1nc(-c2ccccc2)c2c(=S)n(Cc3ccccc3)ncc21,333.11684,[M+H]+,20.0,val,Cn1nc(-c2ccccc2)c2c(=S)n(Cc3ccccc3)ncc21 +478033,Cn1nc(-c2ccccc2)c2c(=S)n(Cc3ccccc3)ncc21,333.11684,[M+H]+,20.0,val,Cn1nc(-c2ccccc2)c2c(=S)n(Cc3ccccc3)ncc21 +478034,Cn1nc(-c2ccccc2)c2c(=S)n(Cc3ccccc3)ncc21,333.11684,[M+H]+,60.0,val,Cn1nc(-c2ccccc2)c2c(=S)n(Cc3ccccc3)ncc21 +478035,Cn1nc(-c2ccccc2)c2c(=S)n(Cc3ccccc3)ncc21,333.11684,[M+H]+,30.0,val,Cn1nc(-c2ccccc2)c2c(=S)n(Cc3ccccc3)ncc21 +478036,Cn1nc(-c2ccccc2)c2c(=S)n(Cc3ccccc3)ncc21,333.11684,[M+H]+,20.0,val,Cn1nc(-c2ccccc2)c2c(=S)n(Cc3ccccc3)ncc21 +478037,Cn1nc(-c2ccccc2)c2c(=S)n(Cc3ccccc3)ncc21,333.11684,[M+H]+,30.0,val,Cn1nc(-c2ccccc2)c2c(=S)n(Cc3ccccc3)ncc21 +478038,Cn1nc(-c2ccccc2)c2c(=S)n(Cc3ccccc3)ncc21,333.11684,[M+H]+,20.0,val,Cn1nc(-c2ccccc2)c2c(=S)n(Cc3ccccc3)ncc21 +478039,Cn1nc(-c2ccccc2)c2c(=S)n(Cc3ccccc3)ncc21,333.11684,[M+H]+,60.0,val,Cn1nc(-c2ccccc2)c2c(=S)n(Cc3ccccc3)ncc21 +478040,O=C(/C=C/c1ccc(O)cc1)CC(=O)/C=C/c1ccc(O)cc1,307.09758,[M-H]-,20.0,val,O=C(/C=C/c1ccc(O)cc1)CC(=O)/C=C/c1ccc(O)cc1 +478041,O=C(/C=C/c1ccc(O)cc1)CC(=O)/C=C/c1ccc(O)cc1,307.09758,[M-H]-,20.0,val,O=C(/C=C/c1ccc(O)cc1)CC(=O)/C=C/c1ccc(O)cc1 +478042,O=C(/C=C/c1ccc(O)cc1)CC(=O)/C=C/c1ccc(O)cc1,307.09758,[M-H]-,60.0,val,O=C(/C=C/c1ccc(O)cc1)CC(=O)/C=C/c1ccc(O)cc1 +478043,O=C(/C=C/c1ccc(O)cc1)CC(=O)/C=C/c1ccc(O)cc1,307.09758,[M-H]-,15.0,val,O=C(/C=C/c1ccc(O)cc1)CC(=O)/C=C/c1ccc(O)cc1 +478044,O=C(/C=C/c1ccc(O)cc1)CC(=O)/C=C/c1ccc(O)cc1,307.09758,[M-H]-,20.0,val,O=C(/C=C/c1ccc(O)cc1)CC(=O)/C=C/c1ccc(O)cc1 +478045,O=C(/C=C/c1ccc(O)cc1)CC(=O)/C=C/c1ccc(O)cc1,307.09758,[M-H]-,60.0,val,O=C(/C=C/c1ccc(O)cc1)CC(=O)/C=C/c1ccc(O)cc1 +478046,O=C(/C=C/c1ccc(O)cc1)CC(=O)/C=C/c1ccc(O)cc1,307.09758,[M-H]-,15.0,val,O=C(/C=C/c1ccc(O)cc1)CC(=O)/C=C/c1ccc(O)cc1 +478047,O=C(/C=C/c1ccc(O)cc1)CC(=O)/C=C/c1ccc(O)cc1,307.09758,[M-H]-,20.0,val,O=C(/C=C/c1ccc(O)cc1)CC(=O)/C=C/c1ccc(O)cc1 +478048,O=C(/C=C/c1ccc(O)cc1)CC(=O)/C=C/c1ccc(O)cc1,309.11213,[M+H]+,20.0,val,O=C(/C=C/c1ccc(O)cc1)CC(=O)/C=C/c1ccc(O)cc1 +478049,O=C(/C=C/c1ccc(O)cc1)CC(=O)/C=C/c1ccc(O)cc1,309.11213,[M+H]+,20.0,val,O=C(/C=C/c1ccc(O)cc1)CC(=O)/C=C/c1ccc(O)cc1 +478050,O=C(/C=C/c1ccc(O)cc1)CC(=O)/C=C/c1ccc(O)cc1,309.11213,[M+H]+,60.0,val,O=C(/C=C/c1ccc(O)cc1)CC(=O)/C=C/c1ccc(O)cc1 +478051,O=C(/C=C/c1ccc(O)cc1)CC(=O)/C=C/c1ccc(O)cc1,309.11213,[M+H]+,30.0,val,O=C(/C=C/c1ccc(O)cc1)CC(=O)/C=C/c1ccc(O)cc1 +478052,O=C(/C=C/c1ccc(O)cc1)CC(=O)/C=C/c1ccc(O)cc1,309.11213,[M+H]+,20.0,val,O=C(/C=C/c1ccc(O)cc1)CC(=O)/C=C/c1ccc(O)cc1 +478053,CC(=O)Oc1ccc2c(=O)c(-c3ccccc3)c(C)oc2c1C,309.11213,[M+H]+,20.0,val,CC(=O)Oc1ccc2c(=O)c(-c3ccccc3)c(C)oc2c1C +478054,CC(=O)Oc1ccc2c(=O)c(-c3ccccc3)c(C)oc2c1C,309.11213,[M+H]+,20.0,val,CC(=O)Oc1ccc2c(=O)c(-c3ccccc3)c(C)oc2c1C +478055,CC(=O)Oc1ccc2c(=O)c(-c3ccccc3)c(C)oc2c1C,309.11213,[M+H]+,30.0,val,CC(=O)Oc1ccc2c(=O)c(-c3ccccc3)c(C)oc2c1C +478056,CC(=O)Oc1ccc2c(=O)c(-c3ccccc3)c(C)oc2c1C,309.11213,[M+H]+,60.0,val,CC(=O)Oc1ccc2c(=O)c(-c3ccccc3)c(C)oc2c1C +478057,CC(=O)Oc1ccc2c(=O)c(-c3ccccc3)c(C)oc2c1C,309.11213,[M+H]+,15.0,val,CC(=O)Oc1ccc2c(=O)c(-c3ccccc3)c(C)oc2c1C +478058,CC(=O)Oc1ccc2c(=O)c(-c3ccccc3)c(C)oc2c1C,309.11213,[M+H]+,20.0,val,CC(=O)Oc1ccc2c(=O)c(-c3ccccc3)c(C)oc2c1C +478059,CC(=O)Oc1ccc2c(=O)c(-c3ccccc3)c(C)oc2c1C,309.11213,[M+H]+,20.0,val,CC(=O)Oc1ccc2c(=O)c(-c3ccccc3)c(C)oc2c1C +478060,CC(=O)Oc1ccc2c(=O)c(-c3ccccc3)c(C)oc2c1C,309.11213,[M+H]+,60.0,val,CC(=O)Oc1ccc2c(=O)c(-c3ccccc3)c(C)oc2c1C +478061,CCc1cc2c(C)cc(=O)oc2cc1OC(=O)c1ccccc1,309.11213,[M+H]+,20.0,val,CCc1cc2c(C)cc(=O)oc2cc1OC(=O)c1ccccc1 +478062,CCc1cc2c(C)cc(=O)oc2cc1OC(=O)c1ccccc1,309.11213,[M+H]+,20.0,val,CCc1cc2c(C)cc(=O)oc2cc1OC(=O)c1ccccc1 +478063,CCc1cc2c(C)cc(=O)oc2cc1OC(=O)c1ccccc1,309.11213,[M+H]+,60.0,val,CCc1cc2c(C)cc(=O)oc2cc1OC(=O)c1ccccc1 +478064,CCc1cc2c(C)cc(=O)oc2cc1OC(=O)c1ccccc1,309.11213,[M+H]+,30.0,val,CCc1cc2c(C)cc(=O)oc2cc1OC(=O)c1ccccc1 +478065,CCc1cc2c(C)cc(=O)oc2cc1OC(=O)c1ccccc1,309.11213,[M+H]+,20.0,val,CCc1cc2c(C)cc(=O)oc2cc1OC(=O)c1ccccc1 +478066,Cc1c(C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c(-c2c(F)cccc2Cl)no1,452.04887,[M-H]-,20.0,val,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O +478067,Cc1c(C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c(-c2c(F)cccc2Cl)no1,452.04887,[M-H]-,20.0,val,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O +478068,Cc1c(C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c(-c2c(F)cccc2Cl)no1,452.04887,[M-H]-,60.0,val,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O +478069,Cc1c(C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c(-c2c(F)cccc2Cl)no1,452.04887,[M-H]-,15.0,val,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O +478070,Cc1c(C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c(-c2c(F)cccc2Cl)no1,452.04887,[M-H]-,20.0,val,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O +478071,Cc1c(C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c(-c2c(F)cccc2Cl)no1,452.04887,[M-H]-,20.0,val,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O +478072,Cc1c(C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c(-c2c(F)cccc2Cl)no1,452.04887,[M-H]-,20.0,val,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O +478073,Cc1c(C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c(-c2c(F)cccc2Cl)no1,452.04887,[M-H]-,60.0,val,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O +478074,Cc1c(C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c(-c2c(F)cccc2Cl)no1,452.04887,[M-H]-,15.0,val,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O +478075,Cc1c(C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c(-c2c(F)cccc2Cl)no1,452.04887,[M-H]-,20.0,val,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O +478076,Cc1c(C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c(-c2c(F)cccc2Cl)no1,452.04887,[M-H]-,60.0,val,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O +478077,Cc1c(C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c(-c2c(F)cccc2Cl)no1,452.04887,[M-H]-,15.0,val,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O +478078,Cc1c(C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c(-c2c(F)cccc2Cl)no1,452.04887,[M-H]-,20.0,val,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O +478079,Cc1c(C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c(-c2c(F)cccc2Cl)no1,454.06342,[M+H]+,15.0,val,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O +478080,Cc1c(C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c(-c2c(F)cccc2Cl)no1,454.06342,[M+H]+,15.0,val,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O +478081,Cc1c(C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c(-c2c(F)cccc2Cl)no1,454.06342,[M+H]+,60.0,val,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O +478082,Cc1c(C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c(-c2c(F)cccc2Cl)no1,454.06342,[M+H]+,20.0,val,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O +478083,Cc1c(C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c(-c2c(F)cccc2Cl)no1,454.06342,[M+H]+,15.0,val,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O +478084,CC(C)Cn1c(-c2cccc(Cl)c2)nc2nc3ccccc3nc21,337.12145,[M+H]+,20.0,val,CC(C)Cn1c(-c2cccc(Cl)c2)nc2nc3ccccc3nc21 +478085,CC(C)Cn1c(-c2cccc(Cl)c2)nc2nc3ccccc3nc21,337.12145,[M+H]+,20.0,val,CC(C)Cn1c(-c2cccc(Cl)c2)nc2nc3ccccc3nc21 +478086,CC(C)Cn1c(-c2cccc(Cl)c2)nc2nc3ccccc3nc21,337.12145,[M+H]+,45.0,val,CC(C)Cn1c(-c2cccc(Cl)c2)nc2nc3ccccc3nc21 +478087,CC(C)Cn1c(-c2cccc(Cl)c2)nc2nc3ccccc3nc21,337.12145,[M+H]+,60.0,val,CC(C)Cn1c(-c2cccc(Cl)c2)nc2nc3ccccc3nc21 +478088,CC(C)Cn1c(-c2cccc(Cl)c2)nc2nc3ccccc3nc21,337.12145,[M+H]+,20.0,val,CC(C)Cn1c(-c2cccc(Cl)c2)nc2nc3ccccc3nc21 +478089,COc1ccc(N2CC(CNC(=O)c3cccc(C(F)(F)F)c3)OC2=O)cc1,393.10677,[M-H]-,20.0,val,COc1ccc(N2CC(CNC(=O)c3cccc(C(F)(F)F)c3)OC2=O)cc1 +478090,COc1ccc(N2CC(CNC(=O)c3cccc(C(F)(F)F)c3)OC2=O)cc1,393.10677,[M-H]-,20.0,val,COc1ccc(N2CC(CNC(=O)c3cccc(C(F)(F)F)c3)OC2=O)cc1 +478091,COc1ccc(N2CC(CNC(=O)c3cccc(C(F)(F)F)c3)OC2=O)cc1,393.10677,[M-H]-,60.0,val,COc1ccc(N2CC(CNC(=O)c3cccc(C(F)(F)F)c3)OC2=O)cc1 +478092,COc1ccc(N2CC(CNC(=O)c3cccc(C(F)(F)F)c3)OC2=O)cc1,393.10677,[M-H]-,15.0,val,COc1ccc(N2CC(CNC(=O)c3cccc(C(F)(F)F)c3)OC2=O)cc1 +478093,COc1ccc(N2CC(CNC(=O)c3cccc(C(F)(F)F)c3)OC2=O)cc1,393.10677,[M-H]-,20.0,val,COc1ccc(N2CC(CNC(=O)c3cccc(C(F)(F)F)c3)OC2=O)cc1 +478094,COc1ccc(N2CC(CNC(=O)c3cccc(C(F)(F)F)c3)OC2=O)cc1,429.08344,[M+Cl]-,20.0,val,COc1ccc(N2CC(CNC(=O)c3cccc(C(F)(F)F)c3)OC2=O)cc1 +478095,COc1ccc(N2CC(CNC(=O)c3cccc(C(F)(F)F)c3)OC2=O)cc1,429.08344,[M+Cl]-,20.0,val,COc1ccc(N2CC(CNC(=O)c3cccc(C(F)(F)F)c3)OC2=O)cc1 +478096,COc1ccc(N2CC(CNC(=O)c3cccc(C(F)(F)F)c3)OC2=O)cc1,429.08344,[M+Cl]-,15.0,val,COc1ccc(N2CC(CNC(=O)c3cccc(C(F)(F)F)c3)OC2=O)cc1 +478097,COc1ccc(N2CC(CNC(=O)c3cccc(C(F)(F)F)c3)OC2=O)cc1,439.11224,[M+FA]-,20.0,val,COc1ccc(N2CC(CNC(=O)c3cccc(C(F)(F)F)c3)OC2=O)cc1 +478098,COc1ccc(N2CC(CNC(=O)c3cccc(C(F)(F)F)c3)OC2=O)cc1,439.11224,[M+FA]-,20.0,val,COc1ccc(N2CC(CNC(=O)c3cccc(C(F)(F)F)c3)OC2=O)cc1 +478099,COc1ccc(N2CC(CNC(=O)c3cccc(C(F)(F)F)c3)OC2=O)cc1,439.11224,[M+FA]-,60.0,val,COc1ccc(N2CC(CNC(=O)c3cccc(C(F)(F)F)c3)OC2=O)cc1 +478100,COc1ccc(N2CC(CNC(=O)c3cccc(C(F)(F)F)c3)OC2=O)cc1,439.11224,[M+FA]-,15.0,val,COc1ccc(N2CC(CNC(=O)c3cccc(C(F)(F)F)c3)OC2=O)cc1 +478101,COc1ccc(N2CC(CNC(=O)c3cccc(C(F)(F)F)c3)OC2=O)cc1,439.11224,[M+FA]-,20.0,val,COc1ccc(N2CC(CNC(=O)c3cccc(C(F)(F)F)c3)OC2=O)cc1 +478102,COC(=O)N1CCc2ccc(F)cc2C1C(=O)Nc1cccc(OC(F)F)c1,393.10677,[M-H]-,20.0,val,COC(=O)N1CCc2ccc(F)cc2C1C(=O)Nc1cccc(OC(F)F)c1 +478103,COC(=O)N1CCc2ccc(F)cc2C1C(=O)Nc1cccc(OC(F)F)c1,393.10677,[M-H]-,20.0,val,COC(=O)N1CCc2ccc(F)cc2C1C(=O)Nc1cccc(OC(F)F)c1 +478104,COC(=O)N1CCc2ccc(F)cc2C1C(=O)Nc1cccc(OC(F)F)c1,393.10677,[M-H]-,30.0,val,COC(=O)N1CCc2ccc(F)cc2C1C(=O)Nc1cccc(OC(F)F)c1 +478105,COC(=O)N1CCc2ccc(F)cc2C1C(=O)Nc1cccc(OC(F)F)c1,393.10677,[M-H]-,60.0,val,COC(=O)N1CCc2ccc(F)cc2C1C(=O)Nc1cccc(OC(F)F)c1 +478106,COC(=O)N1CCc2ccc(F)cc2C1C(=O)Nc1cccc(OC(F)F)c1,393.10677,[M-H]-,15.0,val,COC(=O)N1CCc2ccc(F)cc2C1C(=O)Nc1cccc(OC(F)F)c1 +478107,COC(=O)N1CCc2ccc(F)cc2C1C(=O)Nc1cccc(OC(F)F)c1,393.10677,[M-H]-,20.0,val,COC(=O)N1CCc2ccc(F)cc2C1C(=O)Nc1cccc(OC(F)F)c1 +478108,COC(=O)N1CCc2ccc(F)cc2C1C(=O)Nc1cccc(OC(F)F)c1,393.10677,[M-H]-,20.0,val,COC(=O)N1CCc2ccc(F)cc2C1C(=O)Nc1cccc(OC(F)F)c1 +478109,COC(=O)N1CCc2ccc(F)cc2C1C(=O)Nc1cccc(OC(F)F)c1,393.10677,[M-H]-,60.0,val,COC(=O)N1CCc2ccc(F)cc2C1C(=O)Nc1cccc(OC(F)F)c1 +478110,COC(=O)N1CCc2ccc(F)cc2C1C(=O)Nc1cccc(OC(F)F)c1,429.08344,[M+Cl]-,20.0,val,COC(=O)N1CCc2ccc(F)cc2C1C(=O)Nc1cccc(OC(F)F)c1 +478111,COC(=O)N1CCc2ccc(F)cc2C1C(=O)Nc1cccc(OC(F)F)c1,429.08344,[M+Cl]-,20.0,val,COC(=O)N1CCc2ccc(F)cc2C1C(=O)Nc1cccc(OC(F)F)c1 +478112,COC(=O)N1CCc2ccc(F)cc2C1C(=O)Nc1cccc(OC(F)F)c1,429.08344,[M+Cl]-,60.0,val,COC(=O)N1CCc2ccc(F)cc2C1C(=O)Nc1cccc(OC(F)F)c1 +478113,COC(=O)N1CCc2ccc(F)cc2C1C(=O)Nc1cccc(OC(F)F)c1,429.08344,[M+Cl]-,15.0,val,COC(=O)N1CCc2ccc(F)cc2C1C(=O)Nc1cccc(OC(F)F)c1 +478114,COC(=O)N1CCc2ccc(F)cc2C1C(=O)Nc1cccc(OC(F)F)c1,429.08344,[M+Cl]-,20.0,val,COC(=O)N1CCc2ccc(F)cc2C1C(=O)Nc1cccc(OC(F)F)c1 +478115,COC(=O)N1CCc2ccc(F)cc2C1C(=O)Nc1cccc(OC(F)F)c1,429.08344,[M+Cl]-,20.0,val,COC(=O)N1CCc2ccc(F)cc2C1C(=O)Nc1cccc(OC(F)F)c1 +478116,COC(=O)N1CCc2ccc(F)cc2C1C(=O)Nc1cccc(OC(F)F)c1,429.08344,[M+Cl]-,15.0,val,COC(=O)N1CCc2ccc(F)cc2C1C(=O)Nc1cccc(OC(F)F)c1 +478117,COC(=O)N1CCc2ccc(F)cc2C1C(=O)Nc1cccc(OC(F)F)c1,429.08344,[M+Cl]-,60.0,val,COC(=O)N1CCc2ccc(F)cc2C1C(=O)Nc1cccc(OC(F)F)c1 +478118,COC(=O)N1CCc2ccc(F)cc2C1C(=O)Nc1cccc(OC(F)F)c1,439.11224,[M+FA]-,20.0,val,COC(=O)N1CCc2ccc(F)cc2C1C(=O)Nc1cccc(OC(F)F)c1 +478119,COC(=O)N1CCc2ccc(F)cc2C1C(=O)Nc1cccc(OC(F)F)c1,439.11224,[M+FA]-,20.0,val,COC(=O)N1CCc2ccc(F)cc2C1C(=O)Nc1cccc(OC(F)F)c1 +478120,COC(=O)N1CCc2ccc(F)cc2C1C(=O)Nc1cccc(OC(F)F)c1,439.11224,[M+FA]-,60.0,val,COC(=O)N1CCc2ccc(F)cc2C1C(=O)Nc1cccc(OC(F)F)c1 +478121,COC(=O)N1CCc2ccc(F)cc2C1C(=O)Nc1cccc(OC(F)F)c1,439.11224,[M+FA]-,15.0,val,COC(=O)N1CCc2ccc(F)cc2C1C(=O)Nc1cccc(OC(F)F)c1 +478122,COC(=O)N1CCc2ccc(F)cc2C1C(=O)Nc1cccc(OC(F)F)c1,439.11224,[M+FA]-,20.0,val,COC(=O)N1CCc2ccc(F)cc2C1C(=O)Nc1cccc(OC(F)F)c1 +478123,COc1ccc(N2CC(CNC(=O)c3cccc(C(F)(F)F)c3)OC2=O)cc1,395.12132,[M+H]+,20.0,val,COc1ccc(N2CC(CNC(=O)c3cccc(C(F)(F)F)c3)OC2=O)cc1 +478124,COc1ccc(N2CC(CNC(=O)c3cccc(C(F)(F)F)c3)OC2=O)cc1,395.12132,[M+H]+,20.0,val,COc1ccc(N2CC(CNC(=O)c3cccc(C(F)(F)F)c3)OC2=O)cc1 +478125,COc1ccc(N2CC(CNC(=O)c3cccc(C(F)(F)F)c3)OC2=O)cc1,395.12132,[M+H]+,60.0,val,COc1ccc(N2CC(CNC(=O)c3cccc(C(F)(F)F)c3)OC2=O)cc1 +478126,COc1ccc(N2CC(CNC(=O)c3cccc(C(F)(F)F)c3)OC2=O)cc1,395.12132,[M+H]+,30.0,val,COc1ccc(N2CC(CNC(=O)c3cccc(C(F)(F)F)c3)OC2=O)cc1 +478127,COc1ccc(N2CC(CNC(=O)c3cccc(C(F)(F)F)c3)OC2=O)cc1,395.12132,[M+H]+,20.0,val,COc1ccc(N2CC(CNC(=O)c3cccc(C(F)(F)F)c3)OC2=O)cc1 +478128,COC(=O)N1CCc2ccc(F)cc2C1C(=O)Nc1cccc(OC(F)F)c1,395.12132,[M+H]+,20.0,val,COC(=O)N1CCc2ccc(F)cc2C1C(=O)Nc1cccc(OC(F)F)c1 +478129,COC(=O)N1CCc2ccc(F)cc2C1C(=O)Nc1cccc(OC(F)F)c1,395.12132,[M+H]+,20.0,val,COC(=O)N1CCc2ccc(F)cc2C1C(=O)Nc1cccc(OC(F)F)c1 +478130,COC(=O)N1CCc2ccc(F)cc2C1C(=O)Nc1cccc(OC(F)F)c1,395.12132,[M+H]+,60.0,val,COC(=O)N1CCc2ccc(F)cc2C1C(=O)Nc1cccc(OC(F)F)c1 +478131,COC(=O)N1CCc2ccc(F)cc2C1C(=O)Nc1cccc(OC(F)F)c1,395.12132,[M+H]+,15.0,val,COC(=O)N1CCc2ccc(F)cc2C1C(=O)Nc1cccc(OC(F)F)c1 +478132,COC(=O)N1CCc2ccc(F)cc2C1C(=O)Nc1cccc(OC(F)F)c1,395.12132,[M+H]+,20.0,val,COC(=O)N1CCc2ccc(F)cc2C1C(=O)Nc1cccc(OC(F)F)c1 +478133,Fc1c2nc(N3CCCCC3c3nc4ccccc4[nH]3)oc2ccc1,337.14592,[M+H]+,20.0,val,Fc1cccc2oc(N3CCCCC3c3nc4ccccc4[nH]3)nc12 +478134,Fc1c2nc(N3CCCCC3c3nc4ccccc4[nH]3)oc2ccc1,337.14592,[M+H]+,20.0,val,Fc1cccc2oc(N3CCCCC3c3nc4ccccc4[nH]3)nc12 +478135,Fc1c2nc(N3CCCCC3c3nc4ccccc4[nH]3)oc2ccc1,337.14592,[M+H]+,60.0,val,Fc1cccc2oc(N3CCCCC3c3nc4ccccc4[nH]3)nc12 +478136,Fc1c2nc(N3CCCCC3c3nc4ccccc4[nH]3)oc2ccc1,337.14592,[M+H]+,30.0,val,Fc1cccc2oc(N3CCCCC3c3nc4ccccc4[nH]3)nc12 +478137,Fc1c2nc(N3CCCCC3c3nc4ccccc4[nH]3)oc2ccc1,337.14592,[M+H]+,20.0,val,Fc1cccc2oc(N3CCCCC3c3nc4ccccc4[nH]3)nc12 +478138,N#Cc1cc(F)c(C(=O)N/N=C/c2ccc(N3CCCC3)cc2)cc1,335.13136,[M-H]-,20.0,val,N#Cc1ccc(C(=O)N/N=C/c2ccc(N3CCCC3)cc2)c(F)c1 +478139,N#Cc1cc(F)c(C(=O)N/N=C/c2ccc(N3CCCC3)cc2)cc1,335.13136,[M-H]-,20.0,val,N#Cc1ccc(C(=O)N/N=C/c2ccc(N3CCCC3)cc2)c(F)c1 +478140,N#Cc1cc(F)c(C(=O)N/N=C/c2ccc(N3CCCC3)cc2)cc1,335.13136,[M-H]-,60.0,val,N#Cc1ccc(C(=O)N/N=C/c2ccc(N3CCCC3)cc2)c(F)c1 +478141,N#Cc1cc(F)c(C(=O)N/N=C/c2ccc(N3CCCC3)cc2)cc1,335.13136,[M-H]-,15.0,val,N#Cc1ccc(C(=O)N/N=C/c2ccc(N3CCCC3)cc2)c(F)c1 +478142,N#Cc1cc(F)c(C(=O)N/N=C/c2ccc(N3CCCC3)cc2)cc1,335.13136,[M-H]-,20.0,val,N#Cc1ccc(C(=O)N/N=C/c2ccc(N3CCCC3)cc2)c(F)c1 +478143,N#Cc1cc(F)c(C(=O)N/N=C/c2ccc(N3CCCC3)cc2)cc1,336.13864,[M]+,20.0,val,N#Cc1ccc(C(=O)N/N=C/c2ccc(N3CCCC3)cc2)c(F)c1 +478144,N#Cc1cc(F)c(C(=O)N/N=C/c2ccc(N3CCCC3)cc2)cc1,336.13864,[M]+,20.0,val,N#Cc1ccc(C(=O)N/N=C/c2ccc(N3CCCC3)cc2)c(F)c1 +478145,N#Cc1cc(F)c(C(=O)N/N=C/c2ccc(N3CCCC3)cc2)cc1,336.13864,[M]+,60.0,val,N#Cc1ccc(C(=O)N/N=C/c2ccc(N3CCCC3)cc2)c(F)c1 +478146,N#Cc1cc(F)c(C(=O)N/N=C/c2ccc(N3CCCC3)cc2)cc1,336.13864,[M]+,30.0,val,N#Cc1ccc(C(=O)N/N=C/c2ccc(N3CCCC3)cc2)c(F)c1 +478147,N#Cc1cc(F)c(C(=O)N/N=C/c2ccc(N3CCCC3)cc2)cc1,336.13864,[M]+,20.0,val,N#Cc1ccc(C(=O)N/N=C/c2ccc(N3CCCC3)cc2)c(F)c1 +478148,N#Cc1cc(F)c(C(=O)N/N=C/c2ccc(N3CCCC3)cc2)cc1,337.14592,[M+H]+,20.0,val,N#Cc1ccc(C(=O)N/N=C/c2ccc(N3CCCC3)cc2)c(F)c1 +478149,N#Cc1cc(F)c(C(=O)N/N=C/c2ccc(N3CCCC3)cc2)cc1,337.14592,[M+H]+,20.0,val,N#Cc1ccc(C(=O)N/N=C/c2ccc(N3CCCC3)cc2)c(F)c1 +478150,N#Cc1cc(F)c(C(=O)N/N=C/c2ccc(N3CCCC3)cc2)cc1,337.14592,[M+H]+,60.0,val,N#Cc1ccc(C(=O)N/N=C/c2ccc(N3CCCC3)cc2)c(F)c1 +478151,N#Cc1cc(F)c(C(=O)N/N=C/c2ccc(N3CCCC3)cc2)cc1,337.14592,[M+H]+,20.0,val,N#Cc1ccc(C(=O)N/N=C/c2ccc(N3CCCC3)cc2)c(F)c1 +478152,N#Cc1cc(F)c(C(=O)N/N=C/c2ccc(N3CCCC3)cc2)cc1,337.14592,[M+H]+,45.0,val,N#Cc1ccc(C(=O)N/N=C/c2ccc(N3CCCC3)cc2)c(F)c1 +478153,O=C(c1ccc(-c2ccc(F)cc2)s1)N1CCN(c2nnccc2)CC1,369.11799,[M+H]+,20.0,val,O=C(c1ccc(-c2ccc(F)cc2)s1)N1CCN(c2cccnn2)CC1 +478154,O=C(c1ccc(-c2ccc(F)cc2)s1)N1CCN(c2nnccc2)CC1,369.11799,[M+H]+,20.0,val,O=C(c1ccc(-c2ccc(F)cc2)s1)N1CCN(c2cccnn2)CC1 +478155,O=C(c1ccc(-c2ccc(F)cc2)s1)N1CCN(c2nnccc2)CC1,369.11799,[M+H]+,60.0,val,O=C(c1ccc(-c2ccc(F)cc2)s1)N1CCN(c2cccnn2)CC1 +478156,O=C(c1ccc(-c2ccc(F)cc2)s1)N1CCN(c2nnccc2)CC1,369.11799,[M+H]+,30.0,val,O=C(c1ccc(-c2ccc(F)cc2)s1)N1CCN(c2cccnn2)CC1 +478157,O=C(c1ccc(-c2ccc(F)cc2)s1)N1CCN(c2nnccc2)CC1,369.11799,[M+H]+,20.0,val,O=C(c1ccc(-c2ccc(F)cc2)s1)N1CCN(c2cccnn2)CC1 +478158,O=C(c1ccc(-c2ccc(F)cc2)s1)N1CCN(c2nnccc2)CC1,369.11799,[M+H]+,60.0,val,O=C(c1ccc(-c2ccc(F)cc2)s1)N1CCN(c2cccnn2)CC1 +478159,O=C(c1ccc(-c2ccc(F)cc2)s1)N1CCN(c2nnccc2)CC1,369.11799,[M+H]+,30.0,val,O=C(c1ccc(-c2ccc(F)cc2)s1)N1CCN(c2cccnn2)CC1 +478160,O=C(c1ccc(-c2ccc(F)cc2)s1)N1CCN(c2nnccc2)CC1,369.11799,[M+H]+,20.0,val,O=C(c1ccc(-c2ccc(F)cc2)s1)N1CCN(c2cccnn2)CC1 +478161,O=C(NCCc1csc(-c2ccc(F)cc2)n1)c1nnc2CCCc2c1,369.11799,[M+H]+,20.0,val,O=C(NCCc1csc(-c2ccc(F)cc2)n1)c1cc2c(nn1)CCC2 +478162,O=C(NCCc1csc(-c2ccc(F)cc2)n1)c1nnc2CCCc2c1,369.11799,[M+H]+,20.0,val,O=C(NCCc1csc(-c2ccc(F)cc2)n1)c1cc2c(nn1)CCC2 +478163,O=C(NCCc1csc(-c2ccc(F)cc2)n1)c1nnc2CCCc2c1,369.11799,[M+H]+,60.0,val,O=C(NCCc1csc(-c2ccc(F)cc2)n1)c1cc2c(nn1)CCC2 +478164,O=C(NCCc1csc(-c2ccc(F)cc2)n1)c1nnc2CCCc2c1,369.11799,[M+H]+,20.0,val,O=C(NCCc1csc(-c2ccc(F)cc2)n1)c1cc2c(nn1)CCC2 +478165,O=C(NCCc1csc(-c2ccc(F)cc2)n1)c1nnc2CCCc2c1,369.11799,[M+H]+,45.0,val,O=C(NCCc1csc(-c2ccc(F)cc2)n1)c1cc2c(nn1)CCC2 +478166,O=C(NCCc1csc(-c2ccc(F)cc2)n1)c1nnc2CCCc2c1,369.11799,[M+H]+,60.0,val,O=C(NCCc1csc(-c2ccc(F)cc2)n1)c1cc2c(nn1)CCC2 +478167,O=C(NCCc1csc(-c2ccc(F)cc2)n1)c1nnc2CCCc2c1,369.11799,[M+H]+,20.0,val,O=C(NCCc1csc(-c2ccc(F)cc2)n1)c1cc2c(nn1)CCC2 +478168,O=C(NCCc1csc(-c2ccc(F)cc2)n1)c1nnc2CCCc2c1,369.11799,[M+H]+,45.0,val,O=C(NCCc1csc(-c2ccc(F)cc2)n1)c1cc2c(nn1)CCC2 +478169,CCOc1ccc2c(=O)c(Oc3ccc(F)cc3)c(C)oc2c1C,329.11836,[M+H]+,20.0,val,CCOc1ccc2c(=O)c(Oc3ccc(F)cc3)c(C)oc2c1C +478170,CCOc1ccc2c(=O)c(Oc3ccc(F)cc3)c(C)oc2c1C,329.11836,[M+H]+,20.0,val,CCOc1ccc2c(=O)c(Oc3ccc(F)cc3)c(C)oc2c1C +478171,CCOc1ccc2c(=O)c(Oc3ccc(F)cc3)c(C)oc2c1C,329.11836,[M+H]+,45.0,val,CCOc1ccc2c(=O)c(Oc3ccc(F)cc3)c(C)oc2c1C +478172,CCOc1ccc2c(=O)c(Oc3ccc(F)cc3)c(C)oc2c1C,329.11836,[M+H]+,60.0,val,CCOc1ccc2c(=O)c(Oc3ccc(F)cc3)c(C)oc2c1C +478173,CCOc1ccc2c(=O)c(Oc3ccc(F)cc3)c(C)oc2c1C,329.11836,[M+H]+,20.0,val,CCOc1ccc2c(=O)c(Oc3ccc(F)cc3)c(C)oc2c1C +478174,NC(=O)c1cc(NC(=O)c2c(-n3cccc3)sc3c2CCC3)ccc1,350.09687,[M-H]-,20.0,val,NC(=O)c1cccc(NC(=O)c2c(-n3cccc3)sc3c2CCC3)c1 +478175,NC(=O)c1cc(NC(=O)c2c(-n3cccc3)sc3c2CCC3)ccc1,350.09687,[M-H]-,20.0,val,NC(=O)c1cccc(NC(=O)c2c(-n3cccc3)sc3c2CCC3)c1 +478176,NC(=O)c1cc(NC(=O)c2c(-n3cccc3)sc3c2CCC3)ccc1,350.09687,[M-H]-,60.0,val,NC(=O)c1cccc(NC(=O)c2c(-n3cccc3)sc3c2CCC3)c1 +478177,NC(=O)c1cc(NC(=O)c2c(-n3cccc3)sc3c2CCC3)ccc1,350.09687,[M-H]-,30.0,val,NC(=O)c1cccc(NC(=O)c2c(-n3cccc3)sc3c2CCC3)c1 +478178,NC(=O)c1cc(NC(=O)c2c(-n3cccc3)sc3c2CCC3)ccc1,350.09687,[M-H]-,20.0,val,NC(=O)c1cccc(NC(=O)c2c(-n3cccc3)sc3c2CCC3)c1 +478179,NC(=O)c1cc(NC(=O)c2c(-n3cccc3)sc3c2CCC3)ccc1,350.09687,[M-H]-,60.0,val,NC(=O)c1cccc(NC(=O)c2c(-n3cccc3)sc3c2CCC3)c1 +478180,NC(=O)c1cc(NC(=O)c2c(-n3cccc3)sc3c2CCC3)ccc1,350.09687,[M-H]-,30.0,val,NC(=O)c1cccc(NC(=O)c2c(-n3cccc3)sc3c2CCC3)c1 +478181,NC(=O)c1cc(NC(=O)c2c(-n3cccc3)sc3c2CCC3)ccc1,350.09687,[M-H]-,20.0,val,NC(=O)c1cccc(NC(=O)c2c(-n3cccc3)sc3c2CCC3)c1 +478182,NC(=O)c1cc(NC(=O)c2c(-n3cccc3)sc3c2CCC3)ccc1,396.10235,[M+FA]-,20.0,val,NC(=O)c1cccc(NC(=O)c2c(-n3cccc3)sc3c2CCC3)c1 +478183,NC(=O)c1cc(NC(=O)c2c(-n3cccc3)sc3c2CCC3)ccc1,396.10235,[M+FA]-,20.0,val,NC(=O)c1cccc(NC(=O)c2c(-n3cccc3)sc3c2CCC3)c1 +478184,NC(=O)c1cc(NC(=O)c2c(-n3cccc3)sc3c2CCC3)ccc1,396.10235,[M+FA]-,60.0,val,NC(=O)c1cccc(NC(=O)c2c(-n3cccc3)sc3c2CCC3)c1 +478185,NC(=O)c1cc(NC(=O)c2c(-n3cccc3)sc3c2CCC3)ccc1,396.10235,[M+FA]-,15.0,val,NC(=O)c1cccc(NC(=O)c2c(-n3cccc3)sc3c2CCC3)c1 +478186,NC(=O)c1cc(NC(=O)c2c(-n3cccc3)sc3c2CCC3)ccc1,396.10235,[M+FA]-,20.0,val,NC(=O)c1cccc(NC(=O)c2c(-n3cccc3)sc3c2CCC3)c1 +478187,NC(=O)c1cc(NC(=O)c2c(-n3cccc3)sc3c2CCC3)ccc1,352.11142,[M+H]+,20.0,val,NC(=O)c1cccc(NC(=O)c2c(-n3cccc3)sc3c2CCC3)c1 +478188,NC(=O)c1cc(NC(=O)c2c(-n3cccc3)sc3c2CCC3)ccc1,352.11142,[M+H]+,20.0,val,NC(=O)c1cccc(NC(=O)c2c(-n3cccc3)sc3c2CCC3)c1 +478189,NC(=O)c1cc(NC(=O)c2c(-n3cccc3)sc3c2CCC3)ccc1,352.11142,[M+H]+,60.0,val,NC(=O)c1cccc(NC(=O)c2c(-n3cccc3)sc3c2CCC3)c1 +478190,NC(=O)c1cc(NC(=O)c2c(-n3cccc3)sc3c2CCC3)ccc1,352.11142,[M+H]+,15.0,val,NC(=O)c1cccc(NC(=O)c2c(-n3cccc3)sc3c2CCC3)c1 +478191,NC(=O)c1cc(NC(=O)c2c(-n3cccc3)sc3c2CCC3)ccc1,352.11142,[M+H]+,20.0,val,NC(=O)c1cccc(NC(=O)c2c(-n3cccc3)sc3c2CCC3)c1 +478192,CC(=O)Nc1ccc(C(=O)Nc2c(N)ccc(-c3cccs3)c2)cc1,350.09687,[M-H]-,20.0,val,CC(=O)Nc1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1 +478193,CC(=O)Nc1ccc(C(=O)Nc2c(N)ccc(-c3cccs3)c2)cc1,350.09687,[M-H]-,20.0,val,CC(=O)Nc1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1 +478194,CC(=O)Nc1ccc(C(=O)Nc2c(N)ccc(-c3cccs3)c2)cc1,350.09687,[M-H]-,60.0,val,CC(=O)Nc1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1 +478195,CC(=O)Nc1ccc(C(=O)Nc2c(N)ccc(-c3cccs3)c2)cc1,350.09687,[M-H]-,20.0,val,CC(=O)Nc1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1 +478196,CC(=O)Nc1ccc(C(=O)Nc2c(N)ccc(-c3cccs3)c2)cc1,350.09687,[M-H]-,45.0,val,CC(=O)Nc1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1 +478197,CC(=O)Nc1ccc(C(=O)Nc2c(N)ccc(-c3cccs3)c2)cc1,352.11142,[M+H]+,20.0,val,CC(=O)Nc1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1 +478198,CC(=O)Nc1ccc(C(=O)Nc2c(N)ccc(-c3cccs3)c2)cc1,352.11142,[M+H]+,20.0,val,CC(=O)Nc1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1 +478199,CC(=O)Nc1ccc(C(=O)Nc2c(N)ccc(-c3cccs3)c2)cc1,352.11142,[M+H]+,60.0,val,CC(=O)Nc1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1 +478200,CC(=O)Nc1ccc(C(=O)Nc2c(N)ccc(-c3cccs3)c2)cc1,352.11142,[M+H]+,15.0,val,CC(=O)Nc1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1 +478201,CC(=O)Nc1ccc(C(=O)Nc2c(N)ccc(-c3cccs3)c2)cc1,352.11142,[M+H]+,20.0,val,CC(=O)Nc1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1 +478202,Cc1ccccc1C(=O)Nc1ccccc1NC(=O)Nc1cccs1,350.09687,[M-H]-,20.0,val,Cc1ccccc1C(=O)Nc1ccccc1NC(=O)Nc1cccs1 +478203,Cc1ccccc1C(=O)Nc1ccccc1NC(=O)Nc1cccs1,350.09687,[M-H]-,20.0,val,Cc1ccccc1C(=O)Nc1ccccc1NC(=O)Nc1cccs1 +478204,Cc1ccccc1C(=O)Nc1ccccc1NC(=O)Nc1cccs1,350.09687,[M-H]-,60.0,val,Cc1ccccc1C(=O)Nc1ccccc1NC(=O)Nc1cccs1 +478205,Cc1ccccc1C(=O)Nc1ccccc1NC(=O)Nc1cccs1,350.09687,[M-H]-,15.0,val,Cc1ccccc1C(=O)Nc1ccccc1NC(=O)Nc1cccs1 +478206,Cc1ccccc1C(=O)Nc1ccccc1NC(=O)Nc1cccs1,350.09687,[M-H]-,20.0,val,Cc1ccccc1C(=O)Nc1ccccc1NC(=O)Nc1cccs1 +478207,Cc1ccccc1C(=O)Nc1ccccc1NC(=O)Nc1cccs1,350.09687,[M-H]-,60.0,val,Cc1ccccc1C(=O)Nc1ccccc1NC(=O)Nc1cccs1 +478208,Cc1ccccc1C(=O)Nc1ccccc1NC(=O)Nc1cccs1,350.09687,[M-H]-,15.0,val,Cc1ccccc1C(=O)Nc1ccccc1NC(=O)Nc1cccs1 +478209,Cc1ccccc1C(=O)Nc1ccccc1NC(=O)Nc1cccs1,350.09687,[M-H]-,20.0,val,Cc1ccccc1C(=O)Nc1ccccc1NC(=O)Nc1cccs1 +478210,Cc1ccccc1C(=O)Nc1ccccc1NC(=O)Nc1cccs1,386.07355,[M+Cl]-,20.0,val,Cc1ccccc1C(=O)Nc1ccccc1NC(=O)Nc1cccs1 +478211,Cc1ccccc1C(=O)Nc1ccccc1NC(=O)Nc1cccs1,386.07355,[M+Cl]-,20.0,val,Cc1ccccc1C(=O)Nc1ccccc1NC(=O)Nc1cccs1 +478212,Cc1ccccc1C(=O)Nc1ccccc1NC(=O)Nc1cccs1,386.07355,[M+Cl]-,60.0,val,Cc1ccccc1C(=O)Nc1ccccc1NC(=O)Nc1cccs1 +478213,Cc1ccccc1C(=O)Nc1ccccc1NC(=O)Nc1cccs1,386.07355,[M+Cl]-,15.0,val,Cc1ccccc1C(=O)Nc1ccccc1NC(=O)Nc1cccs1 +478214,Cc1ccccc1C(=O)Nc1ccccc1NC(=O)Nc1cccs1,386.07355,[M+Cl]-,20.0,val,Cc1ccccc1C(=O)Nc1ccccc1NC(=O)Nc1cccs1 +478215,Cc1ccccc1C(=O)Nc1ccccc1NC(=O)Nc1cccs1,396.10235,[M+FA]-,20.0,val,Cc1ccccc1C(=O)Nc1ccccc1NC(=O)Nc1cccs1 +478216,Cc1ccccc1C(=O)Nc1ccccc1NC(=O)Nc1cccs1,396.10235,[M+FA]-,20.0,val,Cc1ccccc1C(=O)Nc1ccccc1NC(=O)Nc1cccs1 +478217,Cc1ccccc1C(=O)Nc1ccccc1NC(=O)Nc1cccs1,396.10235,[M+FA]-,60.0,val,Cc1ccccc1C(=O)Nc1ccccc1NC(=O)Nc1cccs1 +478218,Cc1ccccc1C(=O)Nc1ccccc1NC(=O)Nc1cccs1,396.10235,[M+FA]-,15.0,val,Cc1ccccc1C(=O)Nc1ccccc1NC(=O)Nc1cccs1 +478219,Cc1ccccc1C(=O)Nc1ccccc1NC(=O)Nc1cccs1,396.10235,[M+FA]-,20.0,val,Cc1ccccc1C(=O)Nc1ccccc1NC(=O)Nc1cccs1 +478220,Cc1ccccc1C(=O)Nc1ccccc1NC(=O)Nc1cccs1,352.11142,[M+H]+,20.0,val,Cc1ccccc1C(=O)Nc1ccccc1NC(=O)Nc1cccs1 +478221,Cc1ccccc1C(=O)Nc1ccccc1NC(=O)Nc1cccs1,352.11142,[M+H]+,20.0,val,Cc1ccccc1C(=O)Nc1ccccc1NC(=O)Nc1cccs1 +478222,Cc1ccccc1C(=O)Nc1ccccc1NC(=O)Nc1cccs1,352.11142,[M+H]+,60.0,val,Cc1ccccc1C(=O)Nc1ccccc1NC(=O)Nc1cccs1 +478223,Cc1ccccc1C(=O)Nc1ccccc1NC(=O)Nc1cccs1,352.11142,[M+H]+,15.0,val,Cc1ccccc1C(=O)Nc1ccccc1NC(=O)Nc1cccs1 +478224,Cc1ccccc1C(=O)Nc1ccccc1NC(=O)Nc1cccs1,352.11142,[M+H]+,20.0,val,Cc1ccccc1C(=O)Nc1ccccc1NC(=O)Nc1cccs1 +478225,CC(C)S(=O)(=O)c1cc2c(Nc3cc4c(cc3)scn4)ccnc2cc1,382.06894,[M-H]-,20.0,val,CC(C)S(=O)(=O)c1ccc2nccc(Nc3ccc4scnc4c3)c2c1 +478226,CC(C)S(=O)(=O)c1cc2c(Nc3cc4c(cc3)scn4)ccnc2cc1,382.06894,[M-H]-,20.0,val,CC(C)S(=O)(=O)c1ccc2nccc(Nc3ccc4scnc4c3)c2c1 +478227,CC(C)S(=O)(=O)c1cc2c(Nc3cc4c(cc3)scn4)ccnc2cc1,382.06894,[M-H]-,60.0,val,CC(C)S(=O)(=O)c1ccc2nccc(Nc3ccc4scnc4c3)c2c1 +478228,CC(C)S(=O)(=O)c1cc2c(Nc3cc4c(cc3)scn4)ccnc2cc1,382.06894,[M-H]-,20.0,val,CC(C)S(=O)(=O)c1ccc2nccc(Nc3ccc4scnc4c3)c2c1 +478229,CC(C)S(=O)(=O)c1cc2c(Nc3cc4c(cc3)scn4)ccnc2cc1,382.06894,[M-H]-,45.0,val,CC(C)S(=O)(=O)c1ccc2nccc(Nc3ccc4scnc4c3)c2c1 +478230,CC(C)S(=O)(=O)c1cc2c(Nc3cc4c(cc3)scn4)ccnc2cc1,382.06894,[M-H]-,60.0,val,CC(C)S(=O)(=O)c1ccc2nccc(Nc3ccc4scnc4c3)c2c1 +478231,CC(C)S(=O)(=O)c1cc2c(Nc3cc4c(cc3)scn4)ccnc2cc1,382.06894,[M-H]-,20.0,val,CC(C)S(=O)(=O)c1ccc2nccc(Nc3ccc4scnc4c3)c2c1 +478232,CC(C)S(=O)(=O)c1cc2c(Nc3cc4c(cc3)scn4)ccnc2cc1,382.06894,[M-H]-,45.0,val,CC(C)S(=O)(=O)c1ccc2nccc(Nc3ccc4scnc4c3)c2c1 +478233,CC(C)S(=O)(=O)c1cc2c(Nc3cc4c(cc3)scn4)ccnc2cc1,418.04562,[M+Cl]-,20.0,val,CC(C)S(=O)(=O)c1ccc2nccc(Nc3ccc4scnc4c3)c2c1 +478234,CC(C)S(=O)(=O)c1cc2c(Nc3cc4c(cc3)scn4)ccnc2cc1,418.04562,[M+Cl]-,20.0,val,CC(C)S(=O)(=O)c1ccc2nccc(Nc3ccc4scnc4c3)c2c1 +478235,CC(C)S(=O)(=O)c1cc2c(Nc3cc4c(cc3)scn4)ccnc2cc1,418.04562,[M+Cl]-,60.0,val,CC(C)S(=O)(=O)c1ccc2nccc(Nc3ccc4scnc4c3)c2c1 +478236,CC(C)S(=O)(=O)c1cc2c(Nc3cc4c(cc3)scn4)ccnc2cc1,418.04562,[M+Cl]-,20.0,val,CC(C)S(=O)(=O)c1ccc2nccc(Nc3ccc4scnc4c3)c2c1 +478237,CC(C)S(=O)(=O)c1cc2c(Nc3cc4c(cc3)scn4)ccnc2cc1,384.08349,[M+H]+,20.0,val,CC(C)S(=O)(=O)c1ccc2nccc(Nc3ccc4scnc4c3)c2c1 +478238,CC(C)S(=O)(=O)c1cc2c(Nc3cc4c(cc3)scn4)ccnc2cc1,384.08349,[M+H]+,20.0,val,CC(C)S(=O)(=O)c1ccc2nccc(Nc3ccc4scnc4c3)c2c1 +478239,CC(C)S(=O)(=O)c1cc2c(Nc3cc4c(cc3)scn4)ccnc2cc1,384.08349,[M+H]+,60.0,val,CC(C)S(=O)(=O)c1ccc2nccc(Nc3ccc4scnc4c3)c2c1 +478240,CC(C)S(=O)(=O)c1cc2c(Nc3cc4c(cc3)scn4)ccnc2cc1,384.08349,[M+H]+,20.0,val,CC(C)S(=O)(=O)c1ccc2nccc(Nc3ccc4scnc4c3)c2c1 +478241,CC(C)S(=O)(=O)c1cc2c(Nc3cc4c(cc3)scn4)ccnc2cc1,384.08349,[M+H]+,45.0,val,CC(C)S(=O)(=O)c1ccc2nccc(Nc3ccc4scnc4c3)c2c1 +478242,CC(C)S(=O)(=O)c1cc2c(Nc3cc4c(cc3)scn4)ccnc2cc1,384.08349,[M+H]+,60.0,val,CC(C)S(=O)(=O)c1ccc2nccc(Nc3ccc4scnc4c3)c2c1 +478243,CC(C)S(=O)(=O)c1cc2c(Nc3cc4c(cc3)scn4)ccnc2cc1,384.08349,[M+H]+,20.0,val,CC(C)S(=O)(=O)c1ccc2nccc(Nc3ccc4scnc4c3)c2c1 +478244,CC(C)S(=O)(=O)c1cc2c(Nc3cc4c(cc3)scn4)ccnc2cc1,384.08349,[M+H]+,45.0,val,CC(C)S(=O)(=O)c1ccc2nccc(Nc3ccc4scnc4c3)c2c1 +478245,Cc1cc(CS(=O)(=O)Nc2ccccc2-c2cn3ccsc3n2)ccc1,382.06894,[M-H]-,20.0,val,Cc1cccc(CS(=O)(=O)Nc2ccccc2-c2cn3ccsc3n2)c1 +478246,Cc1cc(CS(=O)(=O)Nc2ccccc2-c2cn3ccsc3n2)ccc1,382.06894,[M-H]-,20.0,val,Cc1cccc(CS(=O)(=O)Nc2ccccc2-c2cn3ccsc3n2)c1 +478247,Cc1cc(CS(=O)(=O)Nc2ccccc2-c2cn3ccsc3n2)ccc1,382.06894,[M-H]-,60.0,val,Cc1cccc(CS(=O)(=O)Nc2ccccc2-c2cn3ccsc3n2)c1 +478248,Cc1cc(CS(=O)(=O)Nc2ccccc2-c2cn3ccsc3n2)ccc1,382.06894,[M-H]-,30.0,val,Cc1cccc(CS(=O)(=O)Nc2ccccc2-c2cn3ccsc3n2)c1 +478249,Cc1cc(CS(=O)(=O)Nc2ccccc2-c2cn3ccsc3n2)ccc1,382.06894,[M-H]-,20.0,val,Cc1cccc(CS(=O)(=O)Nc2ccccc2-c2cn3ccsc3n2)c1 +478250,Cc1cc(CS(=O)(=O)Nc2ccccc2-c2cn3ccsc3n2)ccc1,384.08349,[M+H]+,20.0,val,Cc1cccc(CS(=O)(=O)Nc2ccccc2-c2cn3ccsc3n2)c1 +478251,Cc1cc(CS(=O)(=O)Nc2ccccc2-c2cn3ccsc3n2)ccc1,384.08349,[M+H]+,20.0,val,Cc1cccc(CS(=O)(=O)Nc2ccccc2-c2cn3ccsc3n2)c1 +478252,Cc1cc(CS(=O)(=O)Nc2ccccc2-c2cn3ccsc3n2)ccc1,384.08349,[M+H]+,60.0,val,Cc1cccc(CS(=O)(=O)Nc2ccccc2-c2cn3ccsc3n2)c1 +478253,Cc1cc(CS(=O)(=O)Nc2ccccc2-c2cn3ccsc3n2)ccc1,384.08349,[M+H]+,30.0,val,Cc1cccc(CS(=O)(=O)Nc2ccccc2-c2cn3ccsc3n2)c1 +478254,Cc1cc(CS(=O)(=O)Nc2ccccc2-c2cn3ccsc3n2)ccc1,384.08349,[M+H]+,20.0,val,Cc1cccc(CS(=O)(=O)Nc2ccccc2-c2cn3ccsc3n2)c1 +478255,Cc1cc(CS(=O)(=O)Nc2ccccc2-c2cn3ccsc3n2)ccc1,384.08349,[M+H]+,60.0,val,Cc1cccc(CS(=O)(=O)Nc2ccccc2-c2cn3ccsc3n2)c1 +478256,Cc1cc(CS(=O)(=O)Nc2ccccc2-c2cn3ccsc3n2)ccc1,384.08349,[M+H]+,30.0,val,Cc1cccc(CS(=O)(=O)Nc2ccccc2-c2cn3ccsc3n2)c1 +478257,Cc1cc(CS(=O)(=O)Nc2ccccc2-c2cn3ccsc3n2)ccc1,384.08349,[M+H]+,20.0,val,Cc1cccc(CS(=O)(=O)Nc2ccccc2-c2cn3ccsc3n2)c1 +478258,C[C@H](N=C(NC#N)Nc1c2cccnc2ccc1)c1ccccc1,314.14112,[M-H]-,20.0,val,C[C@H](N=C(NC#N)Nc1cccc2ncccc12)c1ccccc1 +478259,C[C@H](N=C(NC#N)Nc1c2cccnc2ccc1)c1ccccc1,314.14112,[M-H]-,20.0,val,C[C@H](N=C(NC#N)Nc1cccc2ncccc12)c1ccccc1 +478260,C[C@H](N=C(NC#N)Nc1c2cccnc2ccc1)c1ccccc1,314.14112,[M-H]-,60.0,val,C[C@H](N=C(NC#N)Nc1cccc2ncccc12)c1ccccc1 +478261,C[C@H](N=C(NC#N)Nc1c2cccnc2ccc1)c1ccccc1,314.14112,[M-H]-,30.0,val,C[C@H](N=C(NC#N)Nc1cccc2ncccc12)c1ccccc1 +478262,C[C@H](N=C(NC#N)Nc1c2cccnc2ccc1)c1ccccc1,314.14112,[M-H]-,20.0,val,C[C@H](N=C(NC#N)Nc1cccc2ncccc12)c1ccccc1 +478263,C[C@H](N=C(NC#N)Nc1c2cccnc2ccc1)c1ccccc1,314.14112,[M-H]-,60.0,val,C[C@H](N=C(NC#N)Nc1cccc2ncccc12)c1ccccc1 +478264,C[C@H](N=C(NC#N)Nc1c2cccnc2ccc1)c1ccccc1,314.14112,[M-H]-,30.0,val,C[C@H](N=C(NC#N)Nc1cccc2ncccc12)c1ccccc1 +478265,C[C@H](N=C(NC#N)Nc1c2cccnc2ccc1)c1ccccc1,314.14112,[M-H]-,20.0,val,C[C@H](N=C(NC#N)Nc1cccc2ncccc12)c1ccccc1 +478266,C[C@H](N=C(NC#N)Nc1c2cccnc2ccc1)c1ccccc1,350.1178,[M+Cl]-,20.0,val,C[C@H](N=C(NC#N)Nc1cccc2ncccc12)c1ccccc1 +478267,C[C@H](N=C(NC#N)Nc1c2cccnc2ccc1)c1ccccc1,350.1178,[M+Cl]-,20.0,val,C[C@H](N=C(NC#N)Nc1cccc2ncccc12)c1ccccc1 +478268,C[C@H](N=C(NC#N)Nc1c2cccnc2ccc1)c1ccccc1,350.1178,[M+Cl]-,60.0,val,C[C@H](N=C(NC#N)Nc1cccc2ncccc12)c1ccccc1 +478269,C[C@H](N=C(NC#N)Nc1c2cccnc2ccc1)c1ccccc1,350.1178,[M+Cl]-,15.0,val,C[C@H](N=C(NC#N)Nc1cccc2ncccc12)c1ccccc1 +478270,C[C@H](N=C(NC#N)Nc1c2cccnc2ccc1)c1ccccc1,350.1178,[M+Cl]-,20.0,val,C[C@H](N=C(NC#N)Nc1cccc2ncccc12)c1ccccc1 +478271,C[C@H](N=C(NC#N)Nc1c2cccnc2ccc1)c1ccccc1,316.15567,[M+H]+,20.0,val,C[C@H](N=C(NC#N)Nc1cccc2ncccc12)c1ccccc1 +478272,C[C@H](N=C(NC#N)Nc1c2cccnc2ccc1)c1ccccc1,316.15567,[M+H]+,20.0,val,C[C@H](N=C(NC#N)Nc1cccc2ncccc12)c1ccccc1 +478273,C[C@H](N=C(NC#N)Nc1c2cccnc2ccc1)c1ccccc1,316.15567,[M+H]+,60.0,val,C[C@H](N=C(NC#N)Nc1cccc2ncccc12)c1ccccc1 +478274,C[C@H](N=C(NC#N)Nc1c2cccnc2ccc1)c1ccccc1,316.15567,[M+H]+,30.0,val,C[C@H](N=C(NC#N)Nc1cccc2ncccc12)c1ccccc1 +478275,C[C@H](N=C(NC#N)Nc1c2cccnc2ccc1)c1ccccc1,316.15567,[M+H]+,20.0,val,C[C@H](N=C(NC#N)Nc1cccc2ncccc12)c1ccccc1 +478276,C[C@H](N=C(NC#N)Nc1c2cccnc2ccc1)c1ccccc1,316.15567,[M+H]+,60.0,val,C[C@H](N=C(NC#N)Nc1cccc2ncccc12)c1ccccc1 +478277,C[C@H](N=C(NC#N)Nc1c2cccnc2ccc1)c1ccccc1,316.15567,[M+H]+,30.0,val,C[C@H](N=C(NC#N)Nc1cccc2ncccc12)c1ccccc1 +478278,C[C@H](N=C(NC#N)Nc1c2cccnc2ccc1)c1ccccc1,316.15567,[M+H]+,20.0,val,C[C@H](N=C(NC#N)Nc1cccc2ncccc12)c1ccccc1 +478279,N#Cc1cnc(N(Cc2ccccc2)Cc2ccccc2)nc1N,316.15567,[M+H]+,20.0,val,N#Cc1cnc(N(Cc2ccccc2)Cc2ccccc2)nc1N +478280,N#Cc1cnc(N(Cc2ccccc2)Cc2ccccc2)nc1N,316.15567,[M+H]+,20.0,val,N#Cc1cnc(N(Cc2ccccc2)Cc2ccccc2)nc1N +478281,N#Cc1cnc(N(Cc2ccccc2)Cc2ccccc2)nc1N,316.15567,[M+H]+,60.0,val,N#Cc1cnc(N(Cc2ccccc2)Cc2ccccc2)nc1N +478282,N#Cc1cnc(N(Cc2ccccc2)Cc2ccccc2)nc1N,316.15567,[M+H]+,30.0,val,N#Cc1cnc(N(Cc2ccccc2)Cc2ccccc2)nc1N +478283,N#Cc1cnc(N(Cc2ccccc2)Cc2ccccc2)nc1N,316.15567,[M+H]+,20.0,val,N#Cc1cnc(N(Cc2ccccc2)Cc2ccccc2)nc1N +478284,N#Cc1cnc(N(Cc2ccccc2)Cc2ccccc2)nc1N,316.15567,[M+H]+,30.0,val,N#Cc1cnc(N(Cc2ccccc2)Cc2ccccc2)nc1N +478285,N#Cc1cnc(N(Cc2ccccc2)Cc2ccccc2)nc1N,316.15567,[M+H]+,60.0,val,N#Cc1cnc(N(Cc2ccccc2)Cc2ccccc2)nc1N +478286,N#Cc1cnc(N(Cc2ccccc2)Cc2ccccc2)nc1N,316.15567,[M+H]+,20.0,val,N#Cc1cnc(N(Cc2ccccc2)Cc2ccccc2)nc1N +478287,N#Cc1ccnc(N2CC(n3c(C4CC4)nc4ccccc43)C2)c1,316.15567,[M+H]+,30.0,val,N#Cc1ccnc(N2CC(n3c(C4CC4)nc4ccccc43)C2)c1 +478288,N#Cc1ccnc(N2CC(n3c(C4CC4)nc4ccccc43)C2)c1,316.15567,[M+H]+,30.0,val,N#Cc1ccnc(N2CC(n3c(C4CC4)nc4ccccc43)C2)c1 +478289,N#Cc1ccnc(N2CC(n3c(C4CC4)nc4ccccc43)C2)c1,316.15567,[M+H]+,20.0,val,N#Cc1ccnc(N2CC(n3c(C4CC4)nc4ccccc43)C2)c1 +478290,N#Cc1ccnc(N2CC(n3c(C4CC4)nc4ccccc43)C2)c1,316.15567,[M+H]+,60.0,val,N#Cc1ccnc(N2CC(n3c(C4CC4)nc4ccccc43)C2)c1 +478291,N#Cc1ccnc(N2CC(n3c(C4CC4)nc4ccccc43)C2)c1,316.15567,[M+H]+,30.0,val,N#Cc1ccnc(N2CC(n3c(C4CC4)nc4ccccc43)C2)c1 +478292,Cc1cc(-c2ccncc2)c(C#N)c(SCC(=O)n2nc(C)cc2C)n1,364.12266,[M+H]+,20.0,val,Cc1cc(-c2ccncc2)c(C#N)c(SCC(=O)n2nc(C)cc2C)n1 +478293,Cc1cc(-c2ccncc2)c(C#N)c(SCC(=O)n2nc(C)cc2C)n1,364.12266,[M+H]+,20.0,val,Cc1cc(-c2ccncc2)c(C#N)c(SCC(=O)n2nc(C)cc2C)n1 +478294,Cc1cc(-c2ccncc2)c(C#N)c(SCC(=O)n2nc(C)cc2C)n1,364.12266,[M+H]+,60.0,val,Cc1cc(-c2ccncc2)c(C#N)c(SCC(=O)n2nc(C)cc2C)n1 +478295,Cc1cc(-c2ccncc2)c(C#N)c(SCC(=O)n2nc(C)cc2C)n1,364.12266,[M+H]+,30.0,val,Cc1cc(-c2ccncc2)c(C#N)c(SCC(=O)n2nc(C)cc2C)n1 +478296,Cc1cc(-c2ccncc2)c(C#N)c(SCC(=O)n2nc(C)cc2C)n1,364.12266,[M+H]+,20.0,val,Cc1cc(-c2ccncc2)c(C#N)c(SCC(=O)n2nc(C)cc2C)n1 +478297,CSc1nnc(CNC(=O)COc2c(Cl)cc(Cl)cc2)n1-c1cccc(C)c1,435.04548,[M-H]-,20.0,val,CSc1nnc(CNC(=O)COc2ccc(Cl)cc2Cl)n1-c1cccc(C)c1 +478298,CSc1nnc(CNC(=O)COc2c(Cl)cc(Cl)cc2)n1-c1cccc(C)c1,435.04548,[M-H]-,20.0,val,CSc1nnc(CNC(=O)COc2ccc(Cl)cc2Cl)n1-c1cccc(C)c1 +478299,CSc1nnc(CNC(=O)COc2c(Cl)cc(Cl)cc2)n1-c1cccc(C)c1,435.04548,[M-H]-,60.0,val,CSc1nnc(CNC(=O)COc2ccc(Cl)cc2Cl)n1-c1cccc(C)c1 +478300,CSc1nnc(CNC(=O)COc2c(Cl)cc(Cl)cc2)n1-c1cccc(C)c1,435.04548,[M-H]-,15.0,val,CSc1nnc(CNC(=O)COc2ccc(Cl)cc2Cl)n1-c1cccc(C)c1 +478301,CSc1nnc(CNC(=O)COc2c(Cl)cc(Cl)cc2)n1-c1cccc(C)c1,435.04548,[M-H]-,20.0,val,CSc1nnc(CNC(=O)COc2ccc(Cl)cc2Cl)n1-c1cccc(C)c1 +478302,CSc1nnc(CNC(=O)COc2c(Cl)cc(Cl)cc2)n1-c1cccc(C)c1,435.04548,[M-H]-,60.0,val,CSc1nnc(CNC(=O)COc2ccc(Cl)cc2Cl)n1-c1cccc(C)c1 +478303,CSc1nnc(CNC(=O)COc2c(Cl)cc(Cl)cc2)n1-c1cccc(C)c1,435.04548,[M-H]-,15.0,val,CSc1nnc(CNC(=O)COc2ccc(Cl)cc2Cl)n1-c1cccc(C)c1 +478304,CSc1nnc(CNC(=O)COc2c(Cl)cc(Cl)cc2)n1-c1cccc(C)c1,435.04548,[M-H]-,20.0,val,CSc1nnc(CNC(=O)COc2ccc(Cl)cc2Cl)n1-c1cccc(C)c1 +478305,CSc1nnc(CNC(=O)COc2c(Cl)cc(Cl)cc2)n1-c1cccc(C)c1,481.05095,[M+FA]-,20.0,val,CSc1nnc(CNC(=O)COc2ccc(Cl)cc2Cl)n1-c1cccc(C)c1 +478306,CSc1nnc(CNC(=O)COc2c(Cl)cc(Cl)cc2)n1-c1cccc(C)c1,481.05095,[M+FA]-,20.0,val,CSc1nnc(CNC(=O)COc2ccc(Cl)cc2Cl)n1-c1cccc(C)c1 +478307,CSc1nnc(CNC(=O)COc2c(Cl)cc(Cl)cc2)n1-c1cccc(C)c1,481.05095,[M+FA]-,60.0,val,CSc1nnc(CNC(=O)COc2ccc(Cl)cc2Cl)n1-c1cccc(C)c1 +478308,CSc1nnc(CNC(=O)COc2c(Cl)cc(Cl)cc2)n1-c1cccc(C)c1,481.05095,[M+FA]-,15.0,val,CSc1nnc(CNC(=O)COc2ccc(Cl)cc2Cl)n1-c1cccc(C)c1 +478309,CSc1nnc(CNC(=O)COc2c(Cl)cc(Cl)cc2)n1-c1cccc(C)c1,481.05095,[M+FA]-,20.0,val,CSc1nnc(CNC(=O)COc2ccc(Cl)cc2Cl)n1-c1cccc(C)c1 +478310,CSc1nnc(CNC(=O)COc2c(Cl)cc(Cl)cc2)n1-c1cccc(C)c1,437.06003,[M+H]+,20.0,val,CSc1nnc(CNC(=O)COc2ccc(Cl)cc2Cl)n1-c1cccc(C)c1 +478311,CSc1nnc(CNC(=O)COc2c(Cl)cc(Cl)cc2)n1-c1cccc(C)c1,437.06003,[M+H]+,20.0,val,CSc1nnc(CNC(=O)COc2ccc(Cl)cc2Cl)n1-c1cccc(C)c1 +478312,CSc1nnc(CNC(=O)COc2c(Cl)cc(Cl)cc2)n1-c1cccc(C)c1,437.06003,[M+H]+,60.0,val,CSc1nnc(CNC(=O)COc2ccc(Cl)cc2Cl)n1-c1cccc(C)c1 +478313,CSc1nnc(CNC(=O)COc2c(Cl)cc(Cl)cc2)n1-c1cccc(C)c1,437.06003,[M+H]+,20.0,val,CSc1nnc(CNC(=O)COc2ccc(Cl)cc2Cl)n1-c1cccc(C)c1 +478314,CSc1nnc(CNC(=O)COc2c(Cl)cc(Cl)cc2)n1-c1cccc(C)c1,437.06003,[M+H]+,45.0,val,CSc1nnc(CNC(=O)COc2ccc(Cl)cc2Cl)n1-c1cccc(C)c1 +478315,CSc1nnc(CNC(=O)COc2c(Cl)cc(Cl)cc2)n1-c1cccc(C)c1,437.06003,[M+H]+,60.0,val,CSc1nnc(CNC(=O)COc2ccc(Cl)cc2Cl)n1-c1cccc(C)c1 +478316,CSc1nnc(CNC(=O)COc2c(Cl)cc(Cl)cc2)n1-c1cccc(C)c1,437.06003,[M+H]+,20.0,val,CSc1nnc(CNC(=O)COc2ccc(Cl)cc2Cl)n1-c1cccc(C)c1 +478317,CSc1nnc(CNC(=O)COc2c(Cl)cc(Cl)cc2)n1-c1cccc(C)c1,437.06003,[M+H]+,45.0,val,CSc1nnc(CNC(=O)COc2ccc(Cl)cc2Cl)n1-c1cccc(C)c1 +478318,O=C(c1nn2c(C3CC3)nnc2cc1)N1CCN(c2cc(Cl)c(F)cc2)CC1,401.12874,[M+H]+,20.0,val,O=C(c1ccc2nnc(C3CC3)n2n1)N1CCN(c2ccc(F)c(Cl)c2)CC1 +478319,O=C(c1nn2c(C3CC3)nnc2cc1)N1CCN(c2cc(Cl)c(F)cc2)CC1,401.12874,[M+H]+,20.0,val,O=C(c1ccc2nnc(C3CC3)n2n1)N1CCN(c2ccc(F)c(Cl)c2)CC1 +478320,O=C(c1nn2c(C3CC3)nnc2cc1)N1CCN(c2cc(Cl)c(F)cc2)CC1,401.12874,[M+H]+,60.0,val,O=C(c1ccc2nnc(C3CC3)n2n1)N1CCN(c2ccc(F)c(Cl)c2)CC1 +478321,O=C(c1nn2c(C3CC3)nnc2cc1)N1CCN(c2cc(Cl)c(F)cc2)CC1,401.12874,[M+H]+,20.0,val,O=C(c1ccc2nnc(C3CC3)n2n1)N1CCN(c2ccc(F)c(Cl)c2)CC1 +478322,O=C(c1nn2c(C3CC3)nnc2cc1)N1CCN(c2cc(Cl)c(F)cc2)CC1,401.12874,[M+H]+,45.0,val,O=C(c1ccc2nnc(C3CC3)n2n1)N1CCN(c2ccc(F)c(Cl)c2)CC1 +478323,O=C(c1nn2c(C3CC3)nnc2cc1)N1CCN(c2cc(Cl)c(F)cc2)CC1,401.12874,[M+H]+,60.0,val,O=C(c1ccc2nnc(C3CC3)n2n1)N1CCN(c2ccc(F)c(Cl)c2)CC1 +478324,O=C(c1nn2c(C3CC3)nnc2cc1)N1CCN(c2cc(Cl)c(F)cc2)CC1,401.12874,[M+H]+,20.0,val,O=C(c1ccc2nnc(C3CC3)n2n1)N1CCN(c2ccc(F)c(Cl)c2)CC1 +478325,O=C(c1nn2c(C3CC3)nnc2cc1)N1CCN(c2cc(Cl)c(F)cc2)CC1,401.12874,[M+H]+,45.0,val,O=C(c1ccc2nnc(C3CC3)n2n1)N1CCN(c2ccc(F)c(Cl)c2)CC1 +478326,CCNC(=O)c1c(-c2ccc(OC)cc2)c(-c2cc(Cl)c(O)cc2O)n[nH]1,386.09131,[M-H]-,20.0,val,CCNC(=O)c1[nH]nc(-c2cc(Cl)c(O)cc2O)c1-c1ccc(OC)cc1 +478327,CCNC(=O)c1c(-c2ccc(OC)cc2)c(-c2cc(Cl)c(O)cc2O)n[nH]1,386.09131,[M-H]-,20.0,val,CCNC(=O)c1[nH]nc(-c2cc(Cl)c(O)cc2O)c1-c1ccc(OC)cc1 +478328,CCNC(=O)c1c(-c2ccc(OC)cc2)c(-c2cc(Cl)c(O)cc2O)n[nH]1,386.09131,[M-H]-,60.0,val,CCNC(=O)c1[nH]nc(-c2cc(Cl)c(O)cc2O)c1-c1ccc(OC)cc1 +478329,CCNC(=O)c1c(-c2ccc(OC)cc2)c(-c2cc(Cl)c(O)cc2O)n[nH]1,386.09131,[M-H]-,20.0,val,CCNC(=O)c1[nH]nc(-c2cc(Cl)c(O)cc2O)c1-c1ccc(OC)cc1 +478330,CCNC(=O)c1c(-c2ccc(OC)cc2)c(-c2cc(Cl)c(O)cc2O)n[nH]1,386.09131,[M-H]-,45.0,val,CCNC(=O)c1[nH]nc(-c2cc(Cl)c(O)cc2O)c1-c1ccc(OC)cc1 +478331,CCNC(=O)c1c(-c2ccc(OC)cc2)c(-c2cc(Cl)c(O)cc2O)n[nH]1,386.09131,[M-H]-,60.0,val,CCNC(=O)c1[nH]nc(-c2cc(Cl)c(O)cc2O)c1-c1ccc(OC)cc1 +478332,CCNC(=O)c1c(-c2ccc(OC)cc2)c(-c2cc(Cl)c(O)cc2O)n[nH]1,386.09131,[M-H]-,20.0,val,CCNC(=O)c1[nH]nc(-c2cc(Cl)c(O)cc2O)c1-c1ccc(OC)cc1 +478333,CCNC(=O)c1c(-c2ccc(OC)cc2)c(-c2cc(Cl)c(O)cc2O)n[nH]1,386.09131,[M-H]-,45.0,val,CCNC(=O)c1[nH]nc(-c2cc(Cl)c(O)cc2O)c1-c1ccc(OC)cc1 +478334,CCNC(=O)c1c(-c2ccc(OC)cc2)c(-c2cc(Cl)c(O)cc2O)n[nH]1,388.10586,[M+H]+,20.0,val,CCNC(=O)c1[nH]nc(-c2cc(Cl)c(O)cc2O)c1-c1ccc(OC)cc1 +478335,CCNC(=O)c1c(-c2ccc(OC)cc2)c(-c2cc(Cl)c(O)cc2O)n[nH]1,388.10586,[M+H]+,20.0,val,CCNC(=O)c1[nH]nc(-c2cc(Cl)c(O)cc2O)c1-c1ccc(OC)cc1 +478336,CCNC(=O)c1c(-c2ccc(OC)cc2)c(-c2cc(Cl)c(O)cc2O)n[nH]1,388.10586,[M+H]+,60.0,val,CCNC(=O)c1[nH]nc(-c2cc(Cl)c(O)cc2O)c1-c1ccc(OC)cc1 +478337,CCNC(=O)c1c(-c2ccc(OC)cc2)c(-c2cc(Cl)c(O)cc2O)n[nH]1,388.10586,[M+H]+,30.0,val,CCNC(=O)c1[nH]nc(-c2cc(Cl)c(O)cc2O)c1-c1ccc(OC)cc1 +478338,CCNC(=O)c1c(-c2ccc(OC)cc2)c(-c2cc(Cl)c(O)cc2O)n[nH]1,388.10586,[M+H]+,20.0,val,CCNC(=O)c1[nH]nc(-c2cc(Cl)c(O)cc2O)c1-c1ccc(OC)cc1 +478339,COC(=O)N(OC)c1ccccc1COc1nn(-c2ccc(Cl)cc2)cc1,388.10586,[M+H]+,20.0,val,COC(=O)N(OC)c1ccccc1COc1ccn(-c2ccc(Cl)cc2)n1 +478340,COC(=O)N(OC)c1ccccc1COc1nn(-c2ccc(Cl)cc2)cc1,388.10586,[M+H]+,20.0,val,COC(=O)N(OC)c1ccccc1COc1ccn(-c2ccc(Cl)cc2)n1 +478341,COC(=O)N(OC)c1ccccc1COc1nn(-c2ccc(Cl)cc2)cc1,388.10586,[M+H]+,60.0,val,COC(=O)N(OC)c1ccccc1COc1ccn(-c2ccc(Cl)cc2)n1 +478342,COC(=O)N(OC)c1ccccc1COc1nn(-c2ccc(Cl)cc2)cc1,388.10586,[M+H]+,15.0,val,COC(=O)N(OC)c1ccccc1COc1ccn(-c2ccc(Cl)cc2)n1 +478343,COC(=O)N(OC)c1ccccc1COc1nn(-c2ccc(Cl)cc2)cc1,388.10586,[M+H]+,20.0,val,COC(=O)N(OC)c1ccccc1COc1ccn(-c2ccc(Cl)cc2)n1 +478344,O=C1Nc2c(ccc(Cl)n2)C2(CCN(C(=O)OCc3ccccc3)CC2)O1,386.09131,[M-H]-,20.0,val,O=C1Nc2nc(Cl)ccc2C2(CCN(C(=O)OCc3ccccc3)CC2)O1 +478345,O=C1Nc2c(ccc(Cl)n2)C2(CCN(C(=O)OCc3ccccc3)CC2)O1,386.09131,[M-H]-,20.0,val,O=C1Nc2nc(Cl)ccc2C2(CCN(C(=O)OCc3ccccc3)CC2)O1 +478346,O=C1Nc2c(ccc(Cl)n2)C2(CCN(C(=O)OCc3ccccc3)CC2)O1,386.09131,[M-H]-,60.0,val,O=C1Nc2nc(Cl)ccc2C2(CCN(C(=O)OCc3ccccc3)CC2)O1 +478347,O=C1Nc2c(ccc(Cl)n2)C2(CCN(C(=O)OCc3ccccc3)CC2)O1,386.09131,[M-H]-,30.0,val,O=C1Nc2nc(Cl)ccc2C2(CCN(C(=O)OCc3ccccc3)CC2)O1 +478348,O=C1Nc2c(ccc(Cl)n2)C2(CCN(C(=O)OCc3ccccc3)CC2)O1,386.09131,[M-H]-,20.0,val,O=C1Nc2nc(Cl)ccc2C2(CCN(C(=O)OCc3ccccc3)CC2)O1 +478349,O=C1Nc2c(ccc(Cl)n2)C2(CCN(C(=O)OCc3ccccc3)CC2)O1,386.09131,[M-H]-,60.0,val,O=C1Nc2nc(Cl)ccc2C2(CCN(C(=O)OCc3ccccc3)CC2)O1 +478350,O=C1Nc2c(ccc(Cl)n2)C2(CCN(C(=O)OCc3ccccc3)CC2)O1,386.09131,[M-H]-,30.0,val,O=C1Nc2nc(Cl)ccc2C2(CCN(C(=O)OCc3ccccc3)CC2)O1 +478351,O=C1Nc2c(ccc(Cl)n2)C2(CCN(C(=O)OCc3ccccc3)CC2)O1,386.09131,[M-H]-,20.0,val,O=C1Nc2nc(Cl)ccc2C2(CCN(C(=O)OCc3ccccc3)CC2)O1 +478352,COc1cccc2cc(C(=O)N3CCCC(Oc4ncc(Cl)cn4)C3)oc12,388.10586,[M+H]+,20.0,val,COc1cccc2cc(C(=O)N3CCCC(Oc4ncc(Cl)cn4)C3)oc12 +478353,COc1cccc2cc(C(=O)N3CCCC(Oc4ncc(Cl)cn4)C3)oc12,388.10586,[M+H]+,20.0,val,COc1cccc2cc(C(=O)N3CCCC(Oc4ncc(Cl)cn4)C3)oc12 +478354,COc1cccc2cc(C(=O)N3CCCC(Oc4ncc(Cl)cn4)C3)oc12,388.10586,[M+H]+,60.0,val,COc1cccc2cc(C(=O)N3CCCC(Oc4ncc(Cl)cn4)C3)oc12 +478355,COc1cccc2cc(C(=O)N3CCCC(Oc4ncc(Cl)cn4)C3)oc12,388.10586,[M+H]+,15.0,val,COc1cccc2cc(C(=O)N3CCCC(Oc4ncc(Cl)cn4)C3)oc12 +478356,COc1cccc2cc(C(=O)N3CCCC(Oc4ncc(Cl)cn4)C3)oc12,388.10586,[M+H]+,20.0,val,COc1cccc2cc(C(=O)N3CCCC(Oc4ncc(Cl)cn4)C3)oc12 +478357,O=C1Nc2nc(Cl)ccc2C2(CCN(C(=O)OCc3ccccc3)CC2)O1,388.10586,[M+H]+,20.0,val,O=C1Nc2nc(Cl)ccc2C2(CCN(C(=O)OCc3ccccc3)CC2)O1 +478358,O=C1Nc2nc(Cl)ccc2C2(CCN(C(=O)OCc3ccccc3)CC2)O1,388.10586,[M+H]+,20.0,val,O=C1Nc2nc(Cl)ccc2C2(CCN(C(=O)OCc3ccccc3)CC2)O1 +478359,O=C1Nc2nc(Cl)ccc2C2(CCN(C(=O)OCc3ccccc3)CC2)O1,388.10586,[M+H]+,60.0,val,O=C1Nc2nc(Cl)ccc2C2(CCN(C(=O)OCc3ccccc3)CC2)O1 +478360,O=C1Nc2nc(Cl)ccc2C2(CCN(C(=O)OCc3ccccc3)CC2)O1,388.10586,[M+H]+,15.0,val,O=C1Nc2nc(Cl)ccc2C2(CCN(C(=O)OCc3ccccc3)CC2)O1 +478361,O=C1Nc2nc(Cl)ccc2C2(CCN(C(=O)OCc3ccccc3)CC2)O1,388.10586,[M+H]+,20.0,val,O=C1Nc2nc(Cl)ccc2C2(CCN(C(=O)OCc3ccccc3)CC2)O1 +478362,O=C1Nc2nc(Cl)ccc2C2(CCN(C(=O)OCc3ccccc3)CC2)O1,405.13241,[M+NH4]+,20.0,val,O=C1Nc2nc(Cl)ccc2C2(CCN(C(=O)OCc3ccccc3)CC2)O1 +478363,O=C1Nc2nc(Cl)ccc2C2(CCN(C(=O)OCc3ccccc3)CC2)O1,405.13241,[M+NH4]+,20.0,val,O=C1Nc2nc(Cl)ccc2C2(CCN(C(=O)OCc3ccccc3)CC2)O1 +478364,O=C1Nc2nc(Cl)ccc2C2(CCN(C(=O)OCc3ccccc3)CC2)O1,405.13241,[M+NH4]+,60.0,val,O=C1Nc2nc(Cl)ccc2C2(CCN(C(=O)OCc3ccccc3)CC2)O1 +478365,O=C1Nc2nc(Cl)ccc2C2(CCN(C(=O)OCc3ccccc3)CC2)O1,405.13241,[M+NH4]+,15.0,val,O=C1Nc2nc(Cl)ccc2C2(CCN(C(=O)OCc3ccccc3)CC2)O1 +478366,O=C1Nc2nc(Cl)ccc2C2(CCN(C(=O)OCc3ccccc3)CC2)O1,405.13241,[M+NH4]+,20.0,val,O=C1Nc2nc(Cl)ccc2C2(CCN(C(=O)OCc3ccccc3)CC2)O1 +478367,Cc1c(NS(=O)(=O)c2cc3c(cc2)onc3C(=O)N2CCCC2)cc(Cl)cc1,418.06338,[M-H]-,20.0,val,Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc2onc(C(=O)N3CCCC3)c2c1 +478368,Cc1c(NS(=O)(=O)c2cc3c(cc2)onc3C(=O)N2CCCC2)cc(Cl)cc1,418.06338,[M-H]-,20.0,val,Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc2onc(C(=O)N3CCCC3)c2c1 +478369,Cc1c(NS(=O)(=O)c2cc3c(cc2)onc3C(=O)N2CCCC2)cc(Cl)cc1,418.06338,[M-H]-,60.0,val,Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc2onc(C(=O)N3CCCC3)c2c1 +478370,Cc1c(NS(=O)(=O)c2cc3c(cc2)onc3C(=O)N2CCCC2)cc(Cl)cc1,418.06338,[M-H]-,30.0,val,Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc2onc(C(=O)N3CCCC3)c2c1 +478371,Cc1c(NS(=O)(=O)c2cc3c(cc2)onc3C(=O)N2CCCC2)cc(Cl)cc1,418.06338,[M-H]-,20.0,val,Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc2onc(C(=O)N3CCCC3)c2c1 +478372,COc1ccc(-c2cnc(S(=O)(=O)CC(=O)Nc3cc(Cl)ccc3)n2C)cc1,418.06338,[M-H]-,20.0,val,COc1ccc(-c2cnc(S(=O)(=O)CC(=O)Nc3cccc(Cl)c3)n2C)cc1 +478373,COc1ccc(-c2cnc(S(=O)(=O)CC(=O)Nc3cc(Cl)ccc3)n2C)cc1,418.06338,[M-H]-,20.0,val,COc1ccc(-c2cnc(S(=O)(=O)CC(=O)Nc3cccc(Cl)c3)n2C)cc1 +478374,COc1ccc(-c2cnc(S(=O)(=O)CC(=O)Nc3cc(Cl)ccc3)n2C)cc1,418.06338,[M-H]-,60.0,val,COc1ccc(-c2cnc(S(=O)(=O)CC(=O)Nc3cccc(Cl)c3)n2C)cc1 +478375,COc1ccc(-c2cnc(S(=O)(=O)CC(=O)Nc3cc(Cl)ccc3)n2C)cc1,418.06338,[M-H]-,15.0,val,COc1ccc(-c2cnc(S(=O)(=O)CC(=O)Nc3cccc(Cl)c3)n2C)cc1 +478376,COc1ccc(-c2cnc(S(=O)(=O)CC(=O)Nc3cc(Cl)ccc3)n2C)cc1,418.06338,[M-H]-,20.0,val,COc1ccc(-c2cnc(S(=O)(=O)CC(=O)Nc3cccc(Cl)c3)n2C)cc1 +478377,COc1ccc(-c2cnc(S(=O)(=O)CC(=O)Nc3cc(Cl)ccc3)n2C)cc1,454.04006,[M+Cl]-,20.0,val,COc1ccc(-c2cnc(S(=O)(=O)CC(=O)Nc3cccc(Cl)c3)n2C)cc1 +478378,COc1ccc(-c2cnc(S(=O)(=O)CC(=O)Nc3cc(Cl)ccc3)n2C)cc1,454.04006,[M+Cl]-,20.0,val,COc1ccc(-c2cnc(S(=O)(=O)CC(=O)Nc3cccc(Cl)c3)n2C)cc1 +478379,COc1ccc(-c2cnc(S(=O)(=O)CC(=O)Nc3cc(Cl)ccc3)n2C)cc1,454.04006,[M+Cl]-,60.0,val,COc1ccc(-c2cnc(S(=O)(=O)CC(=O)Nc3cccc(Cl)c3)n2C)cc1 +478380,COc1ccc(-c2cnc(S(=O)(=O)CC(=O)Nc3cc(Cl)ccc3)n2C)cc1,454.04006,[M+Cl]-,15.0,val,COc1ccc(-c2cnc(S(=O)(=O)CC(=O)Nc3cccc(Cl)c3)n2C)cc1 +478381,COc1ccc(-c2cnc(S(=O)(=O)CC(=O)Nc3cc(Cl)ccc3)n2C)cc1,454.04006,[M+Cl]-,20.0,val,COc1ccc(-c2cnc(S(=O)(=O)CC(=O)Nc3cccc(Cl)c3)n2C)cc1 +478382,COc1ccc(-c2cnc(S(=O)(=O)CC(=O)Nc3cc(Cl)ccc3)n2C)cc1,420.07793,[M+H]+,20.0,val,COc1ccc(-c2cnc(S(=O)(=O)CC(=O)Nc3cccc(Cl)c3)n2C)cc1 +478383,COc1ccc(-c2cnc(S(=O)(=O)CC(=O)Nc3cc(Cl)ccc3)n2C)cc1,420.07793,[M+H]+,20.0,val,COc1ccc(-c2cnc(S(=O)(=O)CC(=O)Nc3cccc(Cl)c3)n2C)cc1 +478384,COc1ccc(-c2cnc(S(=O)(=O)CC(=O)Nc3cc(Cl)ccc3)n2C)cc1,420.07793,[M+H]+,60.0,val,COc1ccc(-c2cnc(S(=O)(=O)CC(=O)Nc3cccc(Cl)c3)n2C)cc1 +478385,COc1ccc(-c2cnc(S(=O)(=O)CC(=O)Nc3cc(Cl)ccc3)n2C)cc1,420.07793,[M+H]+,15.0,val,COc1ccc(-c2cnc(S(=O)(=O)CC(=O)Nc3cccc(Cl)c3)n2C)cc1 +478386,COc1ccc(-c2cnc(S(=O)(=O)CC(=O)Nc3cc(Cl)ccc3)n2C)cc1,420.07793,[M+H]+,20.0,val,COc1ccc(-c2cnc(S(=O)(=O)CC(=O)Nc3cccc(Cl)c3)n2C)cc1 +478387,Cc1c(NS(=O)(=O)c2cc3c(cc2)onc3C(=O)N2CCCC2)cc(Cl)cc1,420.07793,[M+H]+,20.0,val,Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc2onc(C(=O)N3CCCC3)c2c1 +478388,Cc1c(NS(=O)(=O)c2cc3c(cc2)onc3C(=O)N2CCCC2)cc(Cl)cc1,420.07793,[M+H]+,20.0,val,Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc2onc(C(=O)N3CCCC3)c2c1 +478389,Cc1c(NS(=O)(=O)c2cc3c(cc2)onc3C(=O)N2CCCC2)cc(Cl)cc1,420.07793,[M+H]+,60.0,val,Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc2onc(C(=O)N3CCCC3)c2c1 +478390,Cc1c(NS(=O)(=O)c2cc3c(cc2)onc3C(=O)N2CCCC2)cc(Cl)cc1,420.07793,[M+H]+,30.0,val,Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc2onc(C(=O)N3CCCC3)c2c1 +478391,Cc1c(NS(=O)(=O)c2cc3c(cc2)onc3C(=O)N2CCCC2)cc(Cl)cc1,420.07793,[M+H]+,20.0,val,Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc2onc(C(=O)N3CCCC3)c2c1 +478392,COc1ccc(N2CC(C(=O)NCc3cc(F)cc(F)c3)CC2=O)cc1,359.12127,[M-H]-,20.0,val,COc1ccc(N2CC(C(=O)NCc3cc(F)cc(F)c3)CC2=O)cc1 +478393,COc1ccc(N2CC(C(=O)NCc3cc(F)cc(F)c3)CC2=O)cc1,359.12127,[M-H]-,20.0,val,COc1ccc(N2CC(C(=O)NCc3cc(F)cc(F)c3)CC2=O)cc1 +478394,COc1ccc(N2CC(C(=O)NCc3cc(F)cc(F)c3)CC2=O)cc1,359.12127,[M-H]-,60.0,val,COc1ccc(N2CC(C(=O)NCc3cc(F)cc(F)c3)CC2=O)cc1 +478395,COc1ccc(N2CC(C(=O)NCc3cc(F)cc(F)c3)CC2=O)cc1,359.12127,[M-H]-,15.0,val,COc1ccc(N2CC(C(=O)NCc3cc(F)cc(F)c3)CC2=O)cc1 +478396,COc1ccc(N2CC(C(=O)NCc3cc(F)cc(F)c3)CC2=O)cc1,359.12127,[M-H]-,20.0,val,COc1ccc(N2CC(C(=O)NCc3cc(F)cc(F)c3)CC2=O)cc1 +478397,COc1ccc(N2CC(C(=O)NCc3cc(F)cc(F)c3)CC2=O)cc1,359.12127,[M-H]-,15.0,val,COc1ccc(N2CC(C(=O)NCc3cc(F)cc(F)c3)CC2=O)cc1 +478398,COc1ccc(N2CC(C(=O)NCc3cc(F)cc(F)c3)CC2=O)cc1,359.12127,[M-H]-,20.0,val,COc1ccc(N2CC(C(=O)NCc3cc(F)cc(F)c3)CC2=O)cc1 +478399,COc1ccc(N2CC(C(=O)NCc3cc(F)cc(F)c3)CC2=O)cc1,359.12127,[M-H]-,60.0,val,COc1ccc(N2CC(C(=O)NCc3cc(F)cc(F)c3)CC2=O)cc1 +478400,COc1ccc(N2CC(C(=O)NCc3cc(F)cc(F)c3)CC2=O)cc1,395.09795,[M+Cl]-,20.0,val,COc1ccc(N2CC(C(=O)NCc3cc(F)cc(F)c3)CC2=O)cc1 +478401,COc1ccc(N2CC(C(=O)NCc3cc(F)cc(F)c3)CC2=O)cc1,395.09795,[M+Cl]-,20.0,val,COc1ccc(N2CC(C(=O)NCc3cc(F)cc(F)c3)CC2=O)cc1 +478402,COc1ccc(N2CC(C(=O)NCc3cc(F)cc(F)c3)CC2=O)cc1,395.09795,[M+Cl]-,60.0,val,COc1ccc(N2CC(C(=O)NCc3cc(F)cc(F)c3)CC2=O)cc1 +478403,COc1ccc(N2CC(C(=O)NCc3cc(F)cc(F)c3)CC2=O)cc1,395.09795,[M+Cl]-,15.0,val,COc1ccc(N2CC(C(=O)NCc3cc(F)cc(F)c3)CC2=O)cc1 +478404,COc1ccc(N2CC(C(=O)NCc3cc(F)cc(F)c3)CC2=O)cc1,395.09795,[M+Cl]-,20.0,val,COc1ccc(N2CC(C(=O)NCc3cc(F)cc(F)c3)CC2=O)cc1 +478405,COc1ccc(N2CC(C(=O)NCc3cc(F)cc(F)c3)CC2=O)cc1,405.12675,[M+FA]-,20.0,val,COc1ccc(N2CC(C(=O)NCc3cc(F)cc(F)c3)CC2=O)cc1 +478406,COc1ccc(N2CC(C(=O)NCc3cc(F)cc(F)c3)CC2=O)cc1,405.12675,[M+FA]-,20.0,val,COc1ccc(N2CC(C(=O)NCc3cc(F)cc(F)c3)CC2=O)cc1 +478407,COc1ccc(N2CC(C(=O)NCc3cc(F)cc(F)c3)CC2=O)cc1,405.12675,[M+FA]-,60.0,val,COc1ccc(N2CC(C(=O)NCc3cc(F)cc(F)c3)CC2=O)cc1 +478408,COc1ccc(N2CC(C(=O)NCc3cc(F)cc(F)c3)CC2=O)cc1,405.12675,[M+FA]-,15.0,val,COc1ccc(N2CC(C(=O)NCc3cc(F)cc(F)c3)CC2=O)cc1 +478409,COc1ccc(N2CC(C(=O)NCc3cc(F)cc(F)c3)CC2=O)cc1,405.12675,[M+FA]-,20.0,val,COc1ccc(N2CC(C(=O)NCc3cc(F)cc(F)c3)CC2=O)cc1 +478410,COc1ccc(N2CC(C(=O)NCc3cc(F)cc(F)c3)CC2=O)cc1,405.12675,[M+FA]-,20.0,val,COc1ccc(N2CC(C(=O)NCc3cc(F)cc(F)c3)CC2=O)cc1 +478411,COc1ccc(N2CC(C(=O)NCc3cc(F)cc(F)c3)CC2=O)cc1,405.12675,[M+FA]-,15.0,val,COc1ccc(N2CC(C(=O)NCc3cc(F)cc(F)c3)CC2=O)cc1 +478412,COc1ccc(N2CC(C(=O)NCc3cc(F)cc(F)c3)CC2=O)cc1,405.12675,[M+FA]-,60.0,val,COc1ccc(N2CC(C(=O)NCc3cc(F)cc(F)c3)CC2=O)cc1 +478413,NC(=O)c1cn(-c2cnc(NCC3(c4c(F)cccn4)CC(F)C3)nc2)cc1,385.15829,[M+H]+,20.0,val,NC(=O)c1ccn(-c2cnc(NCC3(c4ncccc4F)CC(F)C3)nc2)c1 +478414,NC(=O)c1cn(-c2cnc(NCC3(c4c(F)cccn4)CC(F)C3)nc2)cc1,385.15829,[M+H]+,20.0,val,NC(=O)c1ccn(-c2cnc(NCC3(c4ncccc4F)CC(F)C3)nc2)c1 +478415,NC(=O)c1cn(-c2cnc(NCC3(c4c(F)cccn4)CC(F)C3)nc2)cc1,385.15829,[M+H]+,60.0,val,NC(=O)c1ccn(-c2cnc(NCC3(c4ncccc4F)CC(F)C3)nc2)c1 +478416,NC(=O)c1cn(-c2cnc(NCC3(c4c(F)cccn4)CC(F)C3)nc2)cc1,385.15829,[M+H]+,30.0,val,NC(=O)c1ccn(-c2cnc(NCC3(c4ncccc4F)CC(F)C3)nc2)c1 +478417,NC(=O)c1cn(-c2cnc(NCC3(c4c(F)cccn4)CC(F)C3)nc2)cc1,385.15829,[M+H]+,20.0,val,NC(=O)c1ccn(-c2cnc(NCC3(c4ncccc4F)CC(F)C3)nc2)c1 +478418,NC(=O)c1cn(-c2cnc(NCC3(c4c(F)cccn4)CC(F)C3)nc2)cc1,385.15829,[M+H]+,60.0,val,NC(=O)c1ccn(-c2cnc(NCC3(c4ncccc4F)CC(F)C3)nc2)c1 +478419,NC(=O)c1cn(-c2cnc(NCC3(c4c(F)cccn4)CC(F)C3)nc2)cc1,385.15829,[M+H]+,30.0,val,NC(=O)c1ccn(-c2cnc(NCC3(c4ncccc4F)CC(F)C3)nc2)c1 +478420,NC(=O)c1cn(-c2cnc(NCC3(c4c(F)cccn4)CC(F)C3)nc2)cc1,385.15829,[M+H]+,20.0,val,NC(=O)c1ccn(-c2cnc(NCC3(c4ncccc4F)CC(F)C3)nc2)c1 +478421,NC(=O)c1cn(-c2cnc(NCC3(c4c(F)cccn4)CC(F)C3)nc2)cc1,385.15829,[M+H]+,20.0,val,NC(=O)c1ccn(-c2cnc(NCC3(c4ncccc4F)CC(F)C3)nc2)c1 +478422,NC(=O)c1cn(-c2cnc(NCC3(c4c(F)cccn4)CC(F)C3)nc2)cc1,385.15829,[M+H]+,20.0,val,NC(=O)c1ccn(-c2cnc(NCC3(c4ncccc4F)CC(F)C3)nc2)c1 +478423,NC(=O)c1cn(-c2cnc(NCC3(c4c(F)cccn4)CC(F)C3)nc2)cc1,385.15829,[M+H]+,60.0,val,NC(=O)c1ccn(-c2cnc(NCC3(c4ncccc4F)CC(F)C3)nc2)c1 +478424,NC(=O)c1cn(-c2cnc(NCC3(c4c(F)cccn4)CC(F)C3)nc2)cc1,385.15829,[M+H]+,30.0,val,NC(=O)c1ccn(-c2cnc(NCC3(c4ncccc4F)CC(F)C3)nc2)c1 +478425,NC(=O)c1cn(-c2cnc(NCC3(c4c(F)cccn4)CC(F)C3)nc2)cc1,385.15829,[M+H]+,20.0,val,NC(=O)c1ccn(-c2cnc(NCC3(c4ncccc4F)CC(F)C3)nc2)c1 +478426,NC(=O)c1cn(-c2cnc(NCC3(c4c(F)cccn4)CC(F)C3)nc2)cc1,385.15829,[M+H]+,60.0,val,NC(=O)c1ccn(-c2cnc(NCC3(c4ncccc4F)CC(F)C3)nc2)c1 +478427,NC(=O)c1cn(-c2cnc(NCC3(c4c(F)cccn4)CC(F)C3)nc2)cc1,385.15829,[M+H]+,30.0,val,NC(=O)c1ccn(-c2cnc(NCC3(c4ncccc4F)CC(F)C3)nc2)c1 +478428,NC(=O)c1cn(-c2cnc(NCC3(c4c(F)cccn4)CC(F)C3)nc2)cc1,385.15829,[M+H]+,20.0,val,NC(=O)c1ccn(-c2cnc(NCC3(c4ncccc4F)CC(F)C3)nc2)c1 +478429,Fc1cccc(Nc2nc(Nc3ccccc3F)nc(N3CCOCC3)n2)c1,385.15829,[M+H]+,20.0,val,Fc1cccc(Nc2nc(Nc3ccccc3F)nc(N3CCOCC3)n2)c1 +478430,Fc1cccc(Nc2nc(Nc3ccccc3F)nc(N3CCOCC3)n2)c1,385.15829,[M+H]+,20.0,val,Fc1cccc(Nc2nc(Nc3ccccc3F)nc(N3CCOCC3)n2)c1 +478431,Fc1cccc(Nc2nc(Nc3ccccc3F)nc(N3CCOCC3)n2)c1,385.15829,[M+H]+,60.0,val,Fc1cccc(Nc2nc(Nc3ccccc3F)nc(N3CCOCC3)n2)c1 +478432,Fc1cccc(Nc2nc(Nc3ccccc3F)nc(N3CCOCC3)n2)c1,385.15829,[M+H]+,20.0,val,Fc1cccc(Nc2nc(Nc3ccccc3F)nc(N3CCOCC3)n2)c1 +478433,Fc1cccc(Nc2nc(Nc3ccccc3F)nc(N3CCOCC3)n2)c1,385.15829,[M+H]+,60.0,val,Fc1cccc(Nc2nc(Nc3ccccc3F)nc(N3CCOCC3)n2)c1 +478434,Fc1cccc(Nc2nc(Nc3ccccc3F)nc(N3CCOCC3)n2)c1,385.15829,[M+H]+,20.0,val,Fc1cccc(Nc2nc(Nc3ccccc3F)nc(N3CCOCC3)n2)c1 +478435,Cc1cccc(CS(=O)(=O)N2CCc3nc4ccc(F)cn4c(=O)c3C2)c1,388.11257,[M+H]+,20.0,val,Cc1cccc(CS(=O)(=O)N2CCc3nc4ccc(F)cn4c(=O)c3C2)c1 +478436,Cc1cccc(CS(=O)(=O)N2CCc3nc4ccc(F)cn4c(=O)c3C2)c1,388.11257,[M+H]+,20.0,val,Cc1cccc(CS(=O)(=O)N2CCc3nc4ccc(F)cn4c(=O)c3C2)c1 +478437,Cc1cccc(CS(=O)(=O)N2CCc3nc4ccc(F)cn4c(=O)c3C2)c1,388.11257,[M+H]+,60.0,val,Cc1cccc(CS(=O)(=O)N2CCc3nc4ccc(F)cn4c(=O)c3C2)c1 +478438,Cc1cccc(CS(=O)(=O)N2CCc3nc4ccc(F)cn4c(=O)c3C2)c1,388.11257,[M+H]+,30.0,val,Cc1cccc(CS(=O)(=O)N2CCc3nc4ccc(F)cn4c(=O)c3C2)c1 +478439,Cc1cccc(CS(=O)(=O)N2CCc3nc4ccc(F)cn4c(=O)c3C2)c1,388.11257,[M+H]+,20.0,val,Cc1cccc(CS(=O)(=O)N2CCc3nc4ccc(F)cn4c(=O)c3C2)c1 +478440,O=C(C1CCCC1)N(Cc1cnccc1)c1nc2c(cc(F)cc2)s1,356.12274,[M+H]+,20.0,val,O=C(C1CCCC1)N(Cc1cccnc1)c1nc2ccc(F)cc2s1 +478441,O=C(C1CCCC1)N(Cc1cnccc1)c1nc2c(cc(F)cc2)s1,356.12274,[M+H]+,20.0,val,O=C(C1CCCC1)N(Cc1cccnc1)c1nc2ccc(F)cc2s1 +478442,O=C(C1CCCC1)N(Cc1cnccc1)c1nc2c(cc(F)cc2)s1,356.12274,[M+H]+,60.0,val,O=C(C1CCCC1)N(Cc1cccnc1)c1nc2ccc(F)cc2s1 +478443,O=C(C1CCCC1)N(Cc1cnccc1)c1nc2c(cc(F)cc2)s1,356.12274,[M+H]+,20.0,val,O=C(C1CCCC1)N(Cc1cccnc1)c1nc2ccc(F)cc2s1 +478444,O=C(C1CCCC1)N(Cc1cnccc1)c1nc2c(cc(F)cc2)s1,356.12274,[M+H]+,45.0,val,O=C(C1CCCC1)N(Cc1cccnc1)c1nc2ccc(F)cc2s1 +478445,CCN1CCc2nc3sc(C(=O)c4ccc(F)cc4)c(N)c3cc2C1,354.10818,[M-H]-,45.0,val,CCN1CCc2nc3sc(C(=O)c4ccc(F)cc4)c(N)c3cc2C1 +478446,CCN1CCc2nc3sc(C(=O)c4ccc(F)cc4)c(N)c3cc2C1,354.10818,[M-H]-,45.0,val,CCN1CCc2nc3sc(C(=O)c4ccc(F)cc4)c(N)c3cc2C1 +478447,CCN1CCc2nc3sc(C(=O)c4ccc(F)cc4)c(N)c3cc2C1,354.10818,[M-H]-,45.0,val,CCN1CCc2nc3sc(C(=O)c4ccc(F)cc4)c(N)c3cc2C1 +478448,CCN1CCc2nc3sc(C(=O)c4ccc(F)cc4)c(N)c3cc2C1,354.10818,[M-H]-,20.0,val,CCN1CCc2nc3sc(C(=O)c4ccc(F)cc4)c(N)c3cc2C1 +478449,CCN1CCc2nc3sc(C(=O)c4ccc(F)cc4)c(N)c3cc2C1,354.10818,[M-H]-,60.0,val,CCN1CCc2nc3sc(C(=O)c4ccc(F)cc4)c(N)c3cc2C1 +478450,CCN1CCc2nc3sc(C(=O)c4ccc(F)cc4)c(N)c3cc2C1,356.12274,[M+H]+,20.0,val,CCN1CCc2nc3sc(C(=O)c4ccc(F)cc4)c(N)c3cc2C1 +478451,CCN1CCc2nc3sc(C(=O)c4ccc(F)cc4)c(N)c3cc2C1,356.12274,[M+H]+,20.0,val,CCN1CCc2nc3sc(C(=O)c4ccc(F)cc4)c(N)c3cc2C1 +478452,CCN1CCc2nc3sc(C(=O)c4ccc(F)cc4)c(N)c3cc2C1,356.12274,[M+H]+,45.0,val,CCN1CCc2nc3sc(C(=O)c4ccc(F)cc4)c(N)c3cc2C1 +478453,CCN1CCc2nc3sc(C(=O)c4ccc(F)cc4)c(N)c3cc2C1,356.12274,[M+H]+,60.0,val,CCN1CCc2nc3sc(C(=O)c4ccc(F)cc4)c(N)c3cc2C1 +478454,CCN1CCc2nc3sc(C(=O)c4ccc(F)cc4)c(N)c3cc2C1,356.12274,[M+H]+,20.0,val,CCN1CCc2nc3sc(C(=O)c4ccc(F)cc4)c(N)c3cc2C1 +478455,CCN1CCc2nc3sc(C(=O)c4ccc(F)cc4)c(N)c3cc2C1,356.12274,[M+H]+,45.0,val,CCN1CCc2nc3sc(C(=O)c4ccc(F)cc4)c(N)c3cc2C1 +478456,CCN1CCc2nc3sc(C(=O)c4ccc(F)cc4)c(N)c3cc2C1,356.12274,[M+H]+,20.0,val,CCN1CCc2nc3sc(C(=O)c4ccc(F)cc4)c(N)c3cc2C1 +478457,CCN1CCc2nc3sc(C(=O)c4ccc(F)cc4)c(N)c3cc2C1,356.12274,[M+H]+,60.0,val,CCN1CCc2nc3sc(C(=O)c4ccc(F)cc4)c(N)c3cc2C1 +478458,Cc1cc(C)c(-c2csc(NC(=O)c3ccccc3)n2)c(C)c1,321.10671,[M-H]-,20.0,val,Cc1cc(C)c(-c2csc(NC(=O)c3ccccc3)n2)c(C)c1 +478459,Cc1cc(C)c(-c2csc(NC(=O)c3ccccc3)n2)c(C)c1,321.10671,[M-H]-,20.0,val,Cc1cc(C)c(-c2csc(NC(=O)c3ccccc3)n2)c(C)c1 +478460,Cc1cc(C)c(-c2csc(NC(=O)c3ccccc3)n2)c(C)c1,321.10671,[M-H]-,60.0,val,Cc1cc(C)c(-c2csc(NC(=O)c3ccccc3)n2)c(C)c1 +478461,Cc1cc(C)c(-c2csc(NC(=O)c3ccccc3)n2)c(C)c1,321.10671,[M-H]-,20.0,val,Cc1cc(C)c(-c2csc(NC(=O)c3ccccc3)n2)c(C)c1 +478462,Cc1cc(C)c(-c2csc(NC(=O)c3ccccc3)n2)c(C)c1,321.10671,[M-H]-,45.0,val,Cc1cc(C)c(-c2csc(NC(=O)c3ccccc3)n2)c(C)c1 +478463,Cc1cc(C)c(-c2csc(NC(=O)c3ccccc3)n2)c(C)c1,323.12126,[M+H]+,20.0,val,Cc1cc(C)c(-c2csc(NC(=O)c3ccccc3)n2)c(C)c1 +478464,Cc1cc(C)c(-c2csc(NC(=O)c3ccccc3)n2)c(C)c1,323.12126,[M+H]+,20.0,val,Cc1cc(C)c(-c2csc(NC(=O)c3ccccc3)n2)c(C)c1 +478465,Cc1cc(C)c(-c2csc(NC(=O)c3ccccc3)n2)c(C)c1,323.12126,[M+H]+,60.0,val,Cc1cc(C)c(-c2csc(NC(=O)c3ccccc3)n2)c(C)c1 +478466,Cc1cc(C)c(-c2csc(NC(=O)c3ccccc3)n2)c(C)c1,323.12126,[M+H]+,20.0,val,Cc1cc(C)c(-c2csc(NC(=O)c3ccccc3)n2)c(C)c1 +478467,Cc1cc(C)c(-c2csc(NC(=O)c3ccccc3)n2)c(C)c1,323.12126,[M+H]+,45.0,val,Cc1cc(C)c(-c2csc(NC(=O)c3ccccc3)n2)c(C)c1 +478468,Cc1cc(C)c(-c2csc(NC(=O)c3ccccc3)n2)c(C)c1,323.12126,[M+H]+,60.0,val,Cc1cc(C)c(-c2csc(NC(=O)c3ccccc3)n2)c(C)c1 +478469,Cc1cc(C)c(-c2csc(NC(=O)c3ccccc3)n2)c(C)c1,323.12126,[M+H]+,20.0,val,Cc1cc(C)c(-c2csc(NC(=O)c3ccccc3)n2)c(C)c1 +478470,Cc1cc(C)c(-c2csc(NC(=O)c3ccccc3)n2)c(C)c1,323.12126,[M+H]+,45.0,val,Cc1cc(C)c(-c2csc(NC(=O)c3ccccc3)n2)c(C)c1 +478471,Cc1cc(C)c(/C=N/NC(=O)c2csc3ccccc23)c(C)c1,321.10671,[M-H]-,20.0,val,Cc1cc(C)c(/C=N/NC(=O)c2csc3ccccc23)c(C)c1 +478472,Cc1cc(C)c(/C=N/NC(=O)c2csc3ccccc23)c(C)c1,321.10671,[M-H]-,20.0,val,Cc1cc(C)c(/C=N/NC(=O)c2csc3ccccc23)c(C)c1 +478473,Cc1cc(C)c(/C=N/NC(=O)c2csc3ccccc23)c(C)c1,321.10671,[M-H]-,45.0,val,Cc1cc(C)c(/C=N/NC(=O)c2csc3ccccc23)c(C)c1 +478474,Cc1cc(C)c(/C=N/NC(=O)c2csc3ccccc23)c(C)c1,321.10671,[M-H]-,60.0,val,Cc1cc(C)c(/C=N/NC(=O)c2csc3ccccc23)c(C)c1 +478475,Cc1cc(C)c(/C=N/NC(=O)c2csc3ccccc23)c(C)c1,321.10671,[M-H]-,20.0,val,Cc1cc(C)c(/C=N/NC(=O)c2csc3ccccc23)c(C)c1 +478476,Cc1cc(C)c(/C=N/NC(=O)c2csc3ccccc23)c(C)c1,321.10671,[M-H]-,20.0,val,Cc1cc(C)c(/C=N/NC(=O)c2csc3ccccc23)c(C)c1 +478477,Cc1cc(C)c(/C=N/NC(=O)c2csc3ccccc23)c(C)c1,321.10671,[M-H]-,45.0,val,Cc1cc(C)c(/C=N/NC(=O)c2csc3ccccc23)c(C)c1 +478478,Cc1cc(C)c(/C=N/NC(=O)c2csc3ccccc23)c(C)c1,321.10671,[M-H]-,60.0,val,Cc1cc(C)c(/C=N/NC(=O)c2csc3ccccc23)c(C)c1 +478479,CCC(C(=O)Nc1nc(-c2ccccc2)cs1)c1ccccc1,321.10671,[M-H]-,20.0,val,CCC(C(=O)Nc1nc(-c2ccccc2)cs1)c1ccccc1 +478480,CCC(C(=O)Nc1nc(-c2ccccc2)cs1)c1ccccc1,321.10671,[M-H]-,20.0,val,CCC(C(=O)Nc1nc(-c2ccccc2)cs1)c1ccccc1 +478481,CCC(C(=O)Nc1nc(-c2ccccc2)cs1)c1ccccc1,321.10671,[M-H]-,45.0,val,CCC(C(=O)Nc1nc(-c2ccccc2)cs1)c1ccccc1 +478482,CCC(C(=O)Nc1nc(-c2ccccc2)cs1)c1ccccc1,321.10671,[M-H]-,60.0,val,CCC(C(=O)Nc1nc(-c2ccccc2)cs1)c1ccccc1 +478483,CCC(C(=O)Nc1nc(-c2ccccc2)cs1)c1ccccc1,321.10671,[M-H]-,20.0,val,CCC(C(=O)Nc1nc(-c2ccccc2)cs1)c1ccccc1 +478484,CCC(C(=O)Nc1nc(-c2ccccc2)cs1)c1ccccc1,321.10671,[M-H]-,20.0,val,CCC(C(=O)Nc1nc(-c2ccccc2)cs1)c1ccccc1 +478485,CCC(C(=O)Nc1nc(-c2ccccc2)cs1)c1ccccc1,321.10671,[M-H]-,45.0,val,CCC(C(=O)Nc1nc(-c2ccccc2)cs1)c1ccccc1 +478486,CCC(C(=O)Nc1nc(-c2ccccc2)cs1)c1ccccc1,321.10671,[M-H]-,60.0,val,CCC(C(=O)Nc1nc(-c2ccccc2)cs1)c1ccccc1 +478487,CCC(C(=O)Nc1nc(-c2ccccc2)cs1)c1ccccc1,323.12126,[M+H]+,20.0,val,CCC(C(=O)Nc1nc(-c2ccccc2)cs1)c1ccccc1 +478488,CCC(C(=O)Nc1nc(-c2ccccc2)cs1)c1ccccc1,323.12126,[M+H]+,20.0,val,CCC(C(=O)Nc1nc(-c2ccccc2)cs1)c1ccccc1 +478489,CCC(C(=O)Nc1nc(-c2ccccc2)cs1)c1ccccc1,323.12126,[M+H]+,30.0,val,CCC(C(=O)Nc1nc(-c2ccccc2)cs1)c1ccccc1 +478490,CCC(C(=O)Nc1nc(-c2ccccc2)cs1)c1ccccc1,323.12126,[M+H]+,60.0,val,CCC(C(=O)Nc1nc(-c2ccccc2)cs1)c1ccccc1 +478491,CCC(C(=O)Nc1nc(-c2ccccc2)cs1)c1ccccc1,323.12126,[M+H]+,15.0,val,CCC(C(=O)Nc1nc(-c2ccccc2)cs1)c1ccccc1 +478492,CCC(C(=O)Nc1nc(-c2ccccc2)cs1)c1ccccc1,323.12126,[M+H]+,20.0,val,CCC(C(=O)Nc1nc(-c2ccccc2)cs1)c1ccccc1 +478493,CCC(C(=O)Nc1nc(-c2ccccc2)cs1)c1ccccc1,323.12126,[M+H]+,60.0,val,CCC(C(=O)Nc1nc(-c2ccccc2)cs1)c1ccccc1 +478494,CCC(C(=O)Nc1nc(-c2ccccc2)cs1)c1ccccc1,323.12126,[M+H]+,20.0,val,CCC(C(=O)Nc1nc(-c2ccccc2)cs1)c1ccccc1 +478495,S=c1nc(-c2ccccc2)n(Cc2ccco2)c2c1CCCC2,323.12126,[M+H]+,20.0,val,S=c1nc(-c2ccccc2)n(Cc2ccco2)c2c1CCCC2 +478496,S=c1nc(-c2ccccc2)n(Cc2ccco2)c2c1CCCC2,323.12126,[M+H]+,20.0,val,S=c1nc(-c2ccccc2)n(Cc2ccco2)c2c1CCCC2 +478497,S=c1nc(-c2ccccc2)n(Cc2ccco2)c2c1CCCC2,323.12126,[M+H]+,60.0,val,S=c1nc(-c2ccccc2)n(Cc2ccco2)c2c1CCCC2 +478498,S=c1nc(-c2ccccc2)n(Cc2ccco2)c2c1CCCC2,323.12126,[M+H]+,30.0,val,S=c1nc(-c2ccccc2)n(Cc2ccco2)c2c1CCCC2 +478499,S=c1nc(-c2ccccc2)n(Cc2ccco2)c2c1CCCC2,323.12126,[M+H]+,20.0,val,S=c1nc(-c2ccccc2)n(Cc2ccco2)c2c1CCCC2 +478500,S=c1nc(-c2ccccc2)n(Cc2ccco2)c2c1CCCC2,323.12126,[M+H]+,20.0,val,S=c1nc(-c2ccccc2)n(Cc2ccco2)c2c1CCCC2 +478501,S=c1nc(-c2ccccc2)n(Cc2ccco2)c2c1CCCC2,323.12126,[M+H]+,60.0,val,S=c1nc(-c2ccccc2)n(Cc2ccco2)c2c1CCCC2 +478502,S=c1nc(-c2ccccc2)n(Cc2ccco2)c2c1CCCC2,323.12126,[M+H]+,30.0,val,S=c1nc(-c2ccccc2)n(Cc2ccco2)c2c1CCCC2 +478503,Cc1cs/c(=N\C(=O)c2ccccc2)n1CCc1ccccc1,323.12126,[M+H]+,20.0,val,Cc1cs/c(=N\C(=O)c2ccccc2)n1CCc1ccccc1 +478504,Cc1cs/c(=N\C(=O)c2ccccc2)n1CCc1ccccc1,323.12126,[M+H]+,20.0,val,Cc1cs/c(=N\C(=O)c2ccccc2)n1CCc1ccccc1 +478505,Cc1cs/c(=N\C(=O)c2ccccc2)n1CCc1ccccc1,323.12126,[M+H]+,60.0,val,Cc1cs/c(=N\C(=O)c2ccccc2)n1CCc1ccccc1 +478506,Cc1cs/c(=N\C(=O)c2ccccc2)n1CCc1ccccc1,323.12126,[M+H]+,30.0,val,Cc1cs/c(=N\C(=O)c2ccccc2)n1CCc1ccccc1 +478507,Cc1cs/c(=N\C(=O)c2ccccc2)n1CCc1ccccc1,323.12126,[M+H]+,20.0,val,Cc1cs/c(=N\C(=O)c2ccccc2)n1CCc1ccccc1 +478508,Cc1cs/c(=N\C(=O)c2ccccc2)n1CCc1ccccc1,323.12126,[M+H]+,60.0,val,Cc1cs/c(=N\C(=O)c2ccccc2)n1CCc1ccccc1 +478509,Cc1cs/c(=N\C(=O)c2ccccc2)n1CCc1ccccc1,323.12126,[M+H]+,30.0,val,Cc1cs/c(=N\C(=O)c2ccccc2)n1CCc1ccccc1 +478510,Cc1cs/c(=N\C(=O)c2ccccc2)n1CCc1ccccc1,323.12126,[M+H]+,20.0,val,Cc1cs/c(=N\C(=O)c2ccccc2)n1CCc1ccccc1 +478511,Cn1cc(SCC(=O)N2CCc3ccccc32)c2ccccc21,323.12126,[M+H]+,20.0,val,Cn1cc(SCC(=O)N2CCc3ccccc32)c2ccccc21 +478512,Cn1cc(SCC(=O)N2CCc3ccccc32)c2ccccc21,323.12126,[M+H]+,20.0,val,Cn1cc(SCC(=O)N2CCc3ccccc32)c2ccccc21 +478513,Cn1cc(SCC(=O)N2CCc3ccccc32)c2ccccc21,323.12126,[M+H]+,60.0,val,Cn1cc(SCC(=O)N2CCc3ccccc32)c2ccccc21 +478514,Cn1cc(SCC(=O)N2CCc3ccccc32)c2ccccc21,323.12126,[M+H]+,30.0,val,Cn1cc(SCC(=O)N2CCc3ccccc32)c2ccccc21 +478515,Cn1cc(SCC(=O)N2CCc3ccccc32)c2ccccc21,323.12126,[M+H]+,20.0,val,Cn1cc(SCC(=O)N2CCc3ccccc32)c2ccccc21 +478516,Cn1cc(SCC(=O)N2CCc3ccccc32)c2ccccc21,323.12126,[M+H]+,60.0,val,Cn1cc(SCC(=O)N2CCc3ccccc32)c2ccccc21 +478517,Cn1cc(SCC(=O)N2CCc3ccccc32)c2ccccc21,323.12126,[M+H]+,20.0,val,Cn1cc(SCC(=O)N2CCc3ccccc32)c2ccccc21 +478518,Cn1cc(SCC(=O)N2CCc3ccccc32)c2ccccc21,323.12126,[M+H]+,30.0,val,Cn1cc(SCC(=O)N2CCc3ccccc32)c2ccccc21 +478519,Cc1cc(C)c(/C=N/NC(=O)c2csc3ccccc23)c(C)c1,323.12126,[M+H]+,20.0,val,Cc1cc(C)c(/C=N/NC(=O)c2csc3ccccc23)c(C)c1 +478520,Cc1cc(C)c(/C=N/NC(=O)c2csc3ccccc23)c(C)c1,323.12126,[M+H]+,20.0,val,Cc1cc(C)c(/C=N/NC(=O)c2csc3ccccc23)c(C)c1 +478521,Cc1cc(C)c(/C=N/NC(=O)c2csc3ccccc23)c(C)c1,323.12126,[M+H]+,60.0,val,Cc1cc(C)c(/C=N/NC(=O)c2csc3ccccc23)c(C)c1 +478522,Cc1cc(C)c(/C=N/NC(=O)c2csc3ccccc23)c(C)c1,323.12126,[M+H]+,30.0,val,Cc1cc(C)c(/C=N/NC(=O)c2csc3ccccc23)c(C)c1 +478523,Cc1cc(C)c(/C=N/NC(=O)c2csc3ccccc23)c(C)c1,323.12126,[M+H]+,20.0,val,Cc1cc(C)c(/C=N/NC(=O)c2csc3ccccc23)c(C)c1 +478524,Cc1cc(C)c(/C=N/NC(=O)c2csc3ccccc23)c(C)c1,323.12126,[M+H]+,60.0,val,Cc1cc(C)c(/C=N/NC(=O)c2csc3ccccc23)c(C)c1 +478525,Cc1cc(C)c(/C=N/NC(=O)c2csc3ccccc23)c(C)c1,323.12126,[M+H]+,30.0,val,Cc1cc(C)c(/C=N/NC(=O)c2csc3ccccc23)c(C)c1 +478526,Cc1cc(C)c(/C=N/NC(=O)c2csc3ccccc23)c(C)c1,323.12126,[M+H]+,20.0,val,Cc1cc(C)c(/C=N/NC(=O)c2csc3ccccc23)c(C)c1 +478527,Cc1nc(SCC(=O)c2ccccc2)c(C#N)c2c1CCCC2,323.12126,[M+H]+,20.0,val,Cc1nc(SCC(=O)c2ccccc2)c(C#N)c2c1CCCC2 +478528,Cc1nc(SCC(=O)c2ccccc2)c(C#N)c2c1CCCC2,323.12126,[M+H]+,20.0,val,Cc1nc(SCC(=O)c2ccccc2)c(C#N)c2c1CCCC2 +478529,Cc1nc(SCC(=O)c2ccccc2)c(C#N)c2c1CCCC2,323.12126,[M+H]+,45.0,val,Cc1nc(SCC(=O)c2ccccc2)c(C#N)c2c1CCCC2 +478530,Cc1nc(SCC(=O)c2ccccc2)c(C#N)c2c1CCCC2,323.12126,[M+H]+,60.0,val,Cc1nc(SCC(=O)c2ccccc2)c(C#N)c2c1CCCC2 +478531,Cc1nc(SCC(=O)c2ccccc2)c(C#N)c2c1CCCC2,323.12126,[M+H]+,20.0,val,Cc1nc(SCC(=O)c2ccccc2)c(C#N)c2c1CCCC2 +478532,Cc1nc(SCC(=O)c2ccccc2)c(C#N)c2c1CCCC2,323.12126,[M+H]+,60.0,val,Cc1nc(SCC(=O)c2ccccc2)c(C#N)c2c1CCCC2 +478533,Cc1nc(SCC(=O)c2ccccc2)c(C#N)c2c1CCCC2,323.12126,[M+H]+,45.0,val,Cc1nc(SCC(=O)c2ccccc2)c(C#N)c2c1CCCC2 +478534,Cc1nc(SCC(=O)c2ccccc2)c(C#N)c2c1CCCC2,323.12126,[M+H]+,20.0,val,Cc1nc(SCC(=O)c2ccccc2)c(C#N)c2c1CCCC2 +478535,COc1ccc(-c2ccc(SCc3ccccc3C)nn2)cc1,323.12126,[M+H]+,20.0,val,COc1ccc(-c2ccc(SCc3ccccc3C)nn2)cc1 +478536,COc1ccc(-c2ccc(SCc3ccccc3C)nn2)cc1,323.12126,[M+H]+,20.0,val,COc1ccc(-c2ccc(SCc3ccccc3C)nn2)cc1 +478537,COc1ccc(-c2ccc(SCc3ccccc3C)nn2)cc1,323.12126,[M+H]+,45.0,val,COc1ccc(-c2ccc(SCc3ccccc3C)nn2)cc1 +478538,COc1ccc(-c2ccc(SCc3ccccc3C)nn2)cc1,323.12126,[M+H]+,60.0,val,COc1ccc(-c2ccc(SCc3ccccc3C)nn2)cc1 +478539,COc1ccc(-c2ccc(SCc3ccccc3C)nn2)cc1,323.12126,[M+H]+,20.0,val,COc1ccc(-c2ccc(SCc3ccccc3C)nn2)cc1 +478540,COc1ccc(-c2ccc(SCc3ccccc3C)nn2)cc1,323.12126,[M+H]+,60.0,val,COc1ccc(-c2ccc(SCc3ccccc3C)nn2)cc1 +478541,COc1ccc(-c2ccc(SCc3ccccc3C)nn2)cc1,323.12126,[M+H]+,45.0,val,COc1ccc(-c2ccc(SCc3ccccc3C)nn2)cc1 +478542,COc1ccc(-c2ccc(SCc3ccccc3C)nn2)cc1,323.12126,[M+H]+,20.0,val,COc1ccc(-c2ccc(SCc3ccccc3C)nn2)cc1 +478543,CC(C/C=N/NC(=O)c1csc2ccccc12)c1ccccc1,323.12126,[M+H]+,20.0,val,CC(C/C=N/NC(=O)c1csc2ccccc12)c1ccccc1 +478544,CC(C/C=N/NC(=O)c1csc2ccccc12)c1ccccc1,323.12126,[M+H]+,20.0,val,CC(C/C=N/NC(=O)c1csc2ccccc12)c1ccccc1 +478545,CC(C/C=N/NC(=O)c1csc2ccccc12)c1ccccc1,323.12126,[M+H]+,60.0,val,CC(C/C=N/NC(=O)c1csc2ccccc12)c1ccccc1 +478546,CC(C/C=N/NC(=O)c1csc2ccccc12)c1ccccc1,323.12126,[M+H]+,30.0,val,CC(C/C=N/NC(=O)c1csc2ccccc12)c1ccccc1 +478547,CC(C/C=N/NC(=O)c1csc2ccccc12)c1ccccc1,323.12126,[M+H]+,20.0,val,CC(C/C=N/NC(=O)c1csc2ccccc12)c1ccccc1 +478548,CC(C/C=N/NC(=O)c1csc2ccccc12)c1ccccc1,323.12126,[M+H]+,60.0,val,CC(C/C=N/NC(=O)c1csc2ccccc12)c1ccccc1 +478549,CC(C/C=N/NC(=O)c1csc2ccccc12)c1ccccc1,323.12126,[M+H]+,30.0,val,CC(C/C=N/NC(=O)c1csc2ccccc12)c1ccccc1 +478550,CC(C/C=N/NC(=O)c1csc2ccccc12)c1ccccc1,323.12126,[M+H]+,20.0,val,CC(C/C=N/NC(=O)c1csc2ccccc12)c1ccccc1 +478551,Cc1cccc(C)c1NC(=O)CSc1cccc2cccnc12,323.12126,[M+H]+,20.0,val,Cc1cccc(C)c1NC(=O)CSc1cccc2cccnc12 +478552,Cc1cccc(C)c1NC(=O)CSc1cccc2cccnc12,323.12126,[M+H]+,20.0,val,Cc1cccc(C)c1NC(=O)CSc1cccc2cccnc12 +478553,Cc1cccc(C)c1NC(=O)CSc1cccc2cccnc12,323.12126,[M+H]+,60.0,val,Cc1cccc(C)c1NC(=O)CSc1cccc2cccnc12 +478554,Cc1cccc(C)c1NC(=O)CSc1cccc2cccnc12,323.12126,[M+H]+,30.0,val,Cc1cccc(C)c1NC(=O)CSc1cccc2cccnc12 +478555,Cc1cccc(C)c1NC(=O)CSc1cccc2cccnc12,323.12126,[M+H]+,20.0,val,Cc1cccc(C)c1NC(=O)CSc1cccc2cccnc12 +478556,Cc1cccc(C)c1NC(=O)CSc1cccc2cccnc12,323.12126,[M+H]+,60.0,val,Cc1cccc(C)c1NC(=O)CSc1cccc2cccnc12 +478557,Cc1cccc(C)c1NC(=O)CSc1cccc2cccnc12,323.12126,[M+H]+,30.0,val,Cc1cccc(C)c1NC(=O)CSc1cccc2cccnc12 +478558,Cc1cccc(C)c1NC(=O)CSc1cccc2cccnc12,323.12126,[M+H]+,20.0,val,Cc1cccc(C)c1NC(=O)CSc1cccc2cccnc12 +478559,Cc1nc(-c2ccc(NC(=O)c3ccc(C)c(C)c3)cc2)cs1,323.12126,[M+H]+,20.0,val,Cc1nc(-c2ccc(NC(=O)c3ccc(C)c(C)c3)cc2)cs1 +478560,Cc1nc(-c2ccc(NC(=O)c3ccc(C)c(C)c3)cc2)cs1,323.12126,[M+H]+,20.0,val,Cc1nc(-c2ccc(NC(=O)c3ccc(C)c(C)c3)cc2)cs1 +478561,Cc1nc(-c2ccc(NC(=O)c3ccc(C)c(C)c3)cc2)cs1,323.12126,[M+H]+,45.0,val,Cc1nc(-c2ccc(NC(=O)c3ccc(C)c(C)c3)cc2)cs1 +478562,Cc1nc(-c2ccc(NC(=O)c3ccc(C)c(C)c3)cc2)cs1,323.12126,[M+H]+,60.0,val,Cc1nc(-c2ccc(NC(=O)c3ccc(C)c(C)c3)cc2)cs1 +478563,Cc1nc(-c2ccc(NC(=O)c3ccc(C)c(C)c3)cc2)cs1,323.12126,[M+H]+,20.0,val,Cc1nc(-c2ccc(NC(=O)c3ccc(C)c(C)c3)cc2)cs1 +478564,O=C1CCCc2c(ccc(NS(=O)(=O)c3cn(-c4ccccc4)nc3)c2)N1,381.10269,[M-H]-,20.0,val,O=C1CCCc2cc(NS(=O)(=O)c3cnn(-c4ccccc4)c3)ccc2N1 +478565,O=C1CCCc2c(ccc(NS(=O)(=O)c3cn(-c4ccccc4)nc3)c2)N1,381.10269,[M-H]-,20.0,val,O=C1CCCc2cc(NS(=O)(=O)c3cnn(-c4ccccc4)c3)ccc2N1 +478566,O=C1CCCc2c(ccc(NS(=O)(=O)c3cn(-c4ccccc4)nc3)c2)N1,381.10269,[M-H]-,60.0,val,O=C1CCCc2cc(NS(=O)(=O)c3cnn(-c4ccccc4)c3)ccc2N1 +478567,O=C1CCCc2c(ccc(NS(=O)(=O)c3cn(-c4ccccc4)nc3)c2)N1,381.10269,[M-H]-,20.0,val,O=C1CCCc2cc(NS(=O)(=O)c3cnn(-c4ccccc4)c3)ccc2N1 +478568,O=C1CCCc2c(ccc(NS(=O)(=O)c3cn(-c4ccccc4)nc3)c2)N1,381.10269,[M-H]-,45.0,val,O=C1CCCc2cc(NS(=O)(=O)c3cnn(-c4ccccc4)c3)ccc2N1 +478569,O=C1CCCc2c(ccc(NS(=O)(=O)c3cn(-c4ccccc4)nc3)c2)N1,381.10269,[M-H]-,60.0,val,O=C1CCCc2cc(NS(=O)(=O)c3cnn(-c4ccccc4)c3)ccc2N1 +478570,O=C1CCCc2c(ccc(NS(=O)(=O)c3cn(-c4ccccc4)nc3)c2)N1,381.10269,[M-H]-,20.0,val,O=C1CCCc2cc(NS(=O)(=O)c3cnn(-c4ccccc4)c3)ccc2N1 +478571,O=C1CCCc2c(ccc(NS(=O)(=O)c3cn(-c4ccccc4)nc3)c2)N1,381.10269,[M-H]-,45.0,val,O=C1CCCc2cc(NS(=O)(=O)c3cnn(-c4ccccc4)c3)ccc2N1 +478572,NC(=O)C1CCN(S(=O)(=O)c2cn(-c3ccccc3)nc2)c2ccccc21,381.10269,[M-H]-,20.0,val,NC(=O)C1CCN(S(=O)(=O)c2cnn(-c3ccccc3)c2)c2ccccc21 +478573,NC(=O)C1CCN(S(=O)(=O)c2cn(-c3ccccc3)nc2)c2ccccc21,381.10269,[M-H]-,20.0,val,NC(=O)C1CCN(S(=O)(=O)c2cnn(-c3ccccc3)c2)c2ccccc21 +478574,NC(=O)C1CCN(S(=O)(=O)c2cn(-c3ccccc3)nc2)c2ccccc21,381.10269,[M-H]-,60.0,val,NC(=O)C1CCN(S(=O)(=O)c2cnn(-c3ccccc3)c2)c2ccccc21 +478575,NC(=O)C1CCN(S(=O)(=O)c2cn(-c3ccccc3)nc2)c2ccccc21,381.10269,[M-H]-,30.0,val,NC(=O)C1CCN(S(=O)(=O)c2cnn(-c3ccccc3)c2)c2ccccc21 +478576,NC(=O)C1CCN(S(=O)(=O)c2cn(-c3ccccc3)nc2)c2ccccc21,381.10269,[M-H]-,20.0,val,NC(=O)C1CCN(S(=O)(=O)c2cnn(-c3ccccc3)c2)c2ccccc21 +478577,NC(=O)C1CCN(S(=O)(=O)c2cn(-c3ccccc3)nc2)c2ccccc21,417.07936,[M+Cl]-,20.0,val,NC(=O)C1CCN(S(=O)(=O)c2cnn(-c3ccccc3)c2)c2ccccc21 +478578,NC(=O)C1CCN(S(=O)(=O)c2cn(-c3ccccc3)nc2)c2ccccc21,427.10816,[M+FA]-,20.0,val,NC(=O)C1CCN(S(=O)(=O)c2cnn(-c3ccccc3)c2)c2ccccc21 +478579,NC(=O)C1CCN(S(=O)(=O)c2cn(-c3ccccc3)nc2)c2ccccc21,427.10816,[M+FA]-,20.0,val,NC(=O)C1CCN(S(=O)(=O)c2cnn(-c3ccccc3)c2)c2ccccc21 +478580,NC(=O)C1CCN(S(=O)(=O)c2cn(-c3ccccc3)nc2)c2ccccc21,427.10816,[M+FA]-,60.0,val,NC(=O)C1CCN(S(=O)(=O)c2cnn(-c3ccccc3)c2)c2ccccc21 +478581,NC(=O)C1CCN(S(=O)(=O)c2cn(-c3ccccc3)nc2)c2ccccc21,427.10816,[M+FA]-,15.0,val,NC(=O)C1CCN(S(=O)(=O)c2cnn(-c3ccccc3)c2)c2ccccc21 +478582,NC(=O)C1CCN(S(=O)(=O)c2cn(-c3ccccc3)nc2)c2ccccc21,427.10816,[M+FA]-,20.0,val,NC(=O)C1CCN(S(=O)(=O)c2cnn(-c3ccccc3)c2)c2ccccc21 +478583,NC(=O)C1CCN(S(=O)(=O)c2cn(-c3ccccc3)nc2)c2ccccc21,383.11724,[M+H]+,20.0,val,NC(=O)C1CCN(S(=O)(=O)c2cnn(-c3ccccc3)c2)c2ccccc21 +478584,NC(=O)C1CCN(S(=O)(=O)c2cn(-c3ccccc3)nc2)c2ccccc21,383.11724,[M+H]+,20.0,val,NC(=O)C1CCN(S(=O)(=O)c2cnn(-c3ccccc3)c2)c2ccccc21 +478585,NC(=O)C1CCN(S(=O)(=O)c2cn(-c3ccccc3)nc2)c2ccccc21,383.11724,[M+H]+,60.0,val,NC(=O)C1CCN(S(=O)(=O)c2cnn(-c3ccccc3)c2)c2ccccc21 +478586,NC(=O)C1CCN(S(=O)(=O)c2cn(-c3ccccc3)nc2)c2ccccc21,383.11724,[M+H]+,15.0,val,NC(=O)C1CCN(S(=O)(=O)c2cnn(-c3ccccc3)c2)c2ccccc21 +478587,NC(=O)C1CCN(S(=O)(=O)c2cn(-c3ccccc3)nc2)c2ccccc21,383.11724,[M+H]+,20.0,val,NC(=O)C1CCN(S(=O)(=O)c2cnn(-c3ccccc3)c2)c2ccccc21 +478588,O=C1CCCc2c(ccc(NS(=O)(=O)c3cn(-c4ccccc4)nc3)c2)N1,383.11724,[M+H]+,20.0,val,O=C1CCCc2cc(NS(=O)(=O)c3cnn(-c4ccccc4)c3)ccc2N1 +478589,O=C1CCCc2c(ccc(NS(=O)(=O)c3cn(-c4ccccc4)nc3)c2)N1,383.11724,[M+H]+,20.0,val,O=C1CCCc2cc(NS(=O)(=O)c3cnn(-c4ccccc4)c3)ccc2N1 +478590,O=C1CCCc2c(ccc(NS(=O)(=O)c3cn(-c4ccccc4)nc3)c2)N1,383.11724,[M+H]+,60.0,val,O=C1CCCc2cc(NS(=O)(=O)c3cnn(-c4ccccc4)c3)ccc2N1 +478591,O=C1CCCc2c(ccc(NS(=O)(=O)c3cn(-c4ccccc4)nc3)c2)N1,383.11724,[M+H]+,20.0,val,O=C1CCCc2cc(NS(=O)(=O)c3cnn(-c4ccccc4)c3)ccc2N1 +478592,O=C1CCCc2c(ccc(NS(=O)(=O)c3cn(-c4ccccc4)nc3)c2)N1,383.11724,[M+H]+,45.0,val,O=C1CCCc2cc(NS(=O)(=O)c3cnn(-c4ccccc4)c3)ccc2N1 +478593,C[C@@H](c1cc2c(cc1)[nH]c(=O)s2)c1nn(-c2ncc(OCCO)cc2)cc1,381.10269,[M-H]-,20.0,val,C[C@@H](c1ccc2[nH]c(=O)sc2c1)c1ccn(-c2ccc(OCCO)cn2)n1 +478594,C[C@@H](c1cc2c(cc1)[nH]c(=O)s2)c1nn(-c2ncc(OCCO)cc2)cc1,381.10269,[M-H]-,20.0,val,C[C@@H](c1ccc2[nH]c(=O)sc2c1)c1ccn(-c2ccc(OCCO)cn2)n1 +478595,C[C@@H](c1cc2c(cc1)[nH]c(=O)s2)c1nn(-c2ncc(OCCO)cc2)cc1,381.10269,[M-H]-,60.0,val,C[C@@H](c1ccc2[nH]c(=O)sc2c1)c1ccn(-c2ccc(OCCO)cn2)n1 +478596,C[C@@H](c1cc2c(cc1)[nH]c(=O)s2)c1nn(-c2ncc(OCCO)cc2)cc1,381.10269,[M-H]-,20.0,val,C[C@@H](c1ccc2[nH]c(=O)sc2c1)c1ccn(-c2ccc(OCCO)cn2)n1 +478597,C[C@@H](c1cc2c(cc1)[nH]c(=O)s2)c1nn(-c2ncc(OCCO)cc2)cc1,381.10269,[M-H]-,45.0,val,C[C@@H](c1ccc2[nH]c(=O)sc2c1)c1ccn(-c2ccc(OCCO)cn2)n1 +478598,C[C@@H](c1cc2c(cc1)[nH]c(=O)s2)c1nn(-c2ncc(OCCO)cc2)cc1,383.11724,[M+H]+,45.0,val,C[C@@H](c1ccc2[nH]c(=O)sc2c1)c1ccn(-c2ccc(OCCO)cn2)n1 +478599,C[C@@H](c1cc2c(cc1)[nH]c(=O)s2)c1nn(-c2ncc(OCCO)cc2)cc1,383.11724,[M+H]+,45.0,val,C[C@@H](c1ccc2[nH]c(=O)sc2c1)c1ccn(-c2ccc(OCCO)cn2)n1 +478600,C[C@@H](c1cc2c(cc1)[nH]c(=O)s2)c1nn(-c2ncc(OCCO)cc2)cc1,383.11724,[M+H]+,60.0,val,C[C@@H](c1ccc2[nH]c(=O)sc2c1)c1ccn(-c2ccc(OCCO)cn2)n1 +478601,C[C@@H](c1cc2c(cc1)[nH]c(=O)s2)c1nn(-c2ncc(OCCO)cc2)cc1,383.11724,[M+H]+,20.0,val,C[C@@H](c1ccc2[nH]c(=O)sc2c1)c1ccn(-c2ccc(OCCO)cn2)n1 +478602,C[C@@H](c1cc2c(cc1)[nH]c(=O)s2)c1nn(-c2ncc(OCCO)cc2)cc1,383.11724,[M+H]+,45.0,val,C[C@@H](c1ccc2[nH]c(=O)sc2c1)c1ccn(-c2ccc(OCCO)cn2)n1 +478603,CCOCc1nnc(NC(=O)c2cc(NC(=O)c3ccccc3)ccc2)s1,381.10269,[M-H]-,20.0,val,CCOCc1nnc(NC(=O)c2cccc(NC(=O)c3ccccc3)c2)s1 +478604,CCOCc1nnc(NC(=O)c2cc(NC(=O)c3ccccc3)ccc2)s1,381.10269,[M-H]-,20.0,val,CCOCc1nnc(NC(=O)c2cccc(NC(=O)c3ccccc3)c2)s1 +478605,CCOCc1nnc(NC(=O)c2cc(NC(=O)c3ccccc3)ccc2)s1,381.10269,[M-H]-,60.0,val,CCOCc1nnc(NC(=O)c2cccc(NC(=O)c3ccccc3)c2)s1 +478606,CCOCc1nnc(NC(=O)c2cc(NC(=O)c3ccccc3)ccc2)s1,381.10269,[M-H]-,20.0,val,CCOCc1nnc(NC(=O)c2cccc(NC(=O)c3ccccc3)c2)s1 +478607,CCOCc1nnc(NC(=O)c2cc(NC(=O)c3ccccc3)ccc2)s1,381.10269,[M-H]-,45.0,val,CCOCc1nnc(NC(=O)c2cccc(NC(=O)c3ccccc3)c2)s1 +478608,CCOCc1nnc(NC(=O)c2cc(NC(=O)c3ccccc3)ccc2)s1,381.10269,[M-H]-,60.0,val,CCOCc1nnc(NC(=O)c2cccc(NC(=O)c3ccccc3)c2)s1 +478609,CCOCc1nnc(NC(=O)c2cc(NC(=O)c3ccccc3)ccc2)s1,381.10269,[M-H]-,20.0,val,CCOCc1nnc(NC(=O)c2cccc(NC(=O)c3ccccc3)c2)s1 +478610,CCOCc1nnc(NC(=O)c2cc(NC(=O)c3ccccc3)ccc2)s1,381.10269,[M-H]-,45.0,val,CCOCc1nnc(NC(=O)c2cccc(NC(=O)c3ccccc3)c2)s1 +478611,CSc1ccccc1C(=O)Nc1nn(C)c2c1C(c1ccco1)CC(=O)N2,381.10269,[M-H]-,20.0,val,CSc1ccccc1C(=O)Nc1nn(C)c2c1C(c1ccco1)CC(=O)N2 +478612,CSc1ccccc1C(=O)Nc1nn(C)c2c1C(c1ccco1)CC(=O)N2,381.10269,[M-H]-,20.0,val,CSc1ccccc1C(=O)Nc1nn(C)c2c1C(c1ccco1)CC(=O)N2 +478613,CSc1ccccc1C(=O)Nc1nn(C)c2c1C(c1ccco1)CC(=O)N2,381.10269,[M-H]-,60.0,val,CSc1ccccc1C(=O)Nc1nn(C)c2c1C(c1ccco1)CC(=O)N2 +478614,CSc1ccccc1C(=O)Nc1nn(C)c2c1C(c1ccco1)CC(=O)N2,381.10269,[M-H]-,20.0,val,CSc1ccccc1C(=O)Nc1nn(C)c2c1C(c1ccco1)CC(=O)N2 +478615,CSc1ccccc1C(=O)Nc1nn(C)c2c1C(c1ccco1)CC(=O)N2,381.10269,[M-H]-,45.0,val,CSc1ccccc1C(=O)Nc1nn(C)c2c1C(c1ccco1)CC(=O)N2 +478616,CCOCc1nnc(NC(=O)c2cc(NC(=O)c3ccccc3)ccc2)s1,383.11724,[M+H]+,20.0,val,CCOCc1nnc(NC(=O)c2cccc(NC(=O)c3ccccc3)c2)s1 +478617,CCOCc1nnc(NC(=O)c2cc(NC(=O)c3ccccc3)ccc2)s1,383.11724,[M+H]+,20.0,val,CCOCc1nnc(NC(=O)c2cccc(NC(=O)c3ccccc3)c2)s1 +478618,CCOCc1nnc(NC(=O)c2cc(NC(=O)c3ccccc3)ccc2)s1,383.11724,[M+H]+,60.0,val,CCOCc1nnc(NC(=O)c2cccc(NC(=O)c3ccccc3)c2)s1 +478619,CCOCc1nnc(NC(=O)c2cc(NC(=O)c3ccccc3)ccc2)s1,383.11724,[M+H]+,30.0,val,CCOCc1nnc(NC(=O)c2cccc(NC(=O)c3ccccc3)c2)s1 +478620,CCOCc1nnc(NC(=O)c2cc(NC(=O)c3ccccc3)ccc2)s1,383.11724,[M+H]+,20.0,val,CCOCc1nnc(NC(=O)c2cccc(NC(=O)c3ccccc3)c2)s1 +478621,COc1ccccc1-c1ccc(=O)n(C2CN(C(=O)c3scnc3C)C2)n1,383.11724,[M+H]+,20.0,val,COc1ccccc1-c1ccc(=O)n(C2CN(C(=O)c3scnc3C)C2)n1 +478622,COc1ccccc1-c1ccc(=O)n(C2CN(C(=O)c3scnc3C)C2)n1,383.11724,[M+H]+,20.0,val,COc1ccccc1-c1ccc(=O)n(C2CN(C(=O)c3scnc3C)C2)n1 +478623,COc1ccccc1-c1ccc(=O)n(C2CN(C(=O)c3scnc3C)C2)n1,383.11724,[M+H]+,60.0,val,COc1ccccc1-c1ccc(=O)n(C2CN(C(=O)c3scnc3C)C2)n1 +478624,COc1ccccc1-c1ccc(=O)n(C2CN(C(=O)c3scnc3C)C2)n1,383.11724,[M+H]+,30.0,val,COc1ccccc1-c1ccc(=O)n(C2CN(C(=O)c3scnc3C)C2)n1 +478625,COc1ccccc1-c1ccc(=O)n(C2CN(C(=O)c3scnc3C)C2)n1,383.11724,[M+H]+,20.0,val,COc1ccccc1-c1ccc(=O)n(C2CN(C(=O)c3scnc3C)C2)n1 +478626,COc1ccccc1-c1ccc(=O)n(C2CN(C(=O)c3scnc3C)C2)n1,383.11724,[M+H]+,30.0,val,COc1ccccc1-c1ccc(=O)n(C2CN(C(=O)c3scnc3C)C2)n1 +478627,COc1ccccc1-c1ccc(=O)n(C2CN(C(=O)c3scnc3C)C2)n1,383.11724,[M+H]+,60.0,val,COc1ccccc1-c1ccc(=O)n(C2CN(C(=O)c3scnc3C)C2)n1 +478628,COc1ccccc1-c1ccc(=O)n(C2CN(C(=O)c3scnc3C)C2)n1,383.11724,[M+H]+,20.0,val,COc1ccccc1-c1ccc(=O)n(C2CN(C(=O)c3scnc3C)C2)n1 +478629,CN(C)c1ccc(N=Nc2ccc(C(=O)ON3C(=O)CCC3=O)cc2)cc1,367.14008,[M+H]+,20.0,val,CN(C)c1ccc(N=Nc2ccc(C(=O)ON3C(=O)CCC3=O)cc2)cc1 +478630,CN(C)c1ccc(N=Nc2ccc(C(=O)ON3C(=O)CCC3=O)cc2)cc1,367.14008,[M+H]+,20.0,val,CN(C)c1ccc(N=Nc2ccc(C(=O)ON3C(=O)CCC3=O)cc2)cc1 +478631,CN(C)c1ccc(N=Nc2ccc(C(=O)ON3C(=O)CCC3=O)cc2)cc1,367.14008,[M+H]+,60.0,val,CN(C)c1ccc(N=Nc2ccc(C(=O)ON3C(=O)CCC3=O)cc2)cc1 +478632,CN(C)c1ccc(N=Nc2ccc(C(=O)ON3C(=O)CCC3=O)cc2)cc1,367.14008,[M+H]+,20.0,val,CN(C)c1ccc(N=Nc2ccc(C(=O)ON3C(=O)CCC3=O)cc2)cc1 +478633,CN(C)c1ccc(N=Nc2ccc(C(=O)ON3C(=O)CCC3=O)cc2)cc1,367.14008,[M+H]+,45.0,val,CN(C)c1ccc(N=Nc2ccc(C(=O)ON3C(=O)CCC3=O)cc2)cc1 +478634,COc1cc(N2CC(c3nc(-c4ccccn4)no3)CC2=O)c(OC)cc1,367.14008,[M+H]+,20.0,val,COc1ccc(OC)c(N2CC(c3nc(-c4ccccn4)no3)CC2=O)c1 +478635,COc1cc(N2CC(c3nc(-c4ccccn4)no3)CC2=O)c(OC)cc1,367.14008,[M+H]+,20.0,val,COc1ccc(OC)c(N2CC(c3nc(-c4ccccn4)no3)CC2=O)c1 +478636,COc1cc(N2CC(c3nc(-c4ccccn4)no3)CC2=O)c(OC)cc1,367.14008,[M+H]+,60.0,val,COc1ccc(OC)c(N2CC(c3nc(-c4ccccn4)no3)CC2=O)c1 +478637,COc1cc(N2CC(c3nc(-c4ccccn4)no3)CC2=O)c(OC)cc1,367.14008,[M+H]+,20.0,val,COc1ccc(OC)c(N2CC(c3nc(-c4ccccn4)no3)CC2=O)c1 +478638,COc1cc(N2CC(c3nc(-c4ccccn4)no3)CC2=O)c(OC)cc1,367.14008,[M+H]+,45.0,val,COc1ccc(OC)c(N2CC(c3nc(-c4ccccn4)no3)CC2=O)c1 +478639,COc1cc(N2CC(c3nc(-c4ccccn4)no3)CC2=O)c(OC)cc1,367.14008,[M+H]+,60.0,val,COc1ccc(OC)c(N2CC(c3nc(-c4ccccn4)no3)CC2=O)c1 +478640,COc1cc(N2CC(c3nc(-c4ccccn4)no3)CC2=O)c(OC)cc1,367.14008,[M+H]+,20.0,val,COc1ccc(OC)c(N2CC(c3nc(-c4ccccn4)no3)CC2=O)c1 +478641,COc1cc(N2CC(c3nc(-c4ccccn4)no3)CC2=O)c(OC)cc1,367.14008,[M+H]+,45.0,val,COc1ccc(OC)c(N2CC(c3nc(-c4ccccn4)no3)CC2=O)c1 +478642,C[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)n1nnc2ccccc2c1=O,365.12553,[M-H]-,20.0,val,C[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)n1nnc2ccccc2c1=O +478643,C[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)n1nnc2ccccc2c1=O,365.12553,[M-H]-,20.0,val,C[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)n1nnc2ccccc2c1=O +478644,C[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)n1nnc2ccccc2c1=O,365.12553,[M-H]-,60.0,val,C[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)n1nnc2ccccc2c1=O +478645,C[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)n1nnc2ccccc2c1=O,365.12553,[M-H]-,30.0,val,C[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)n1nnc2ccccc2c1=O +478646,C[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)n1nnc2ccccc2c1=O,365.12553,[M-H]-,20.0,val,C[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)n1nnc2ccccc2c1=O +478647,C[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)n1nnc2ccccc2c1=O,367.14008,[M+H]+,20.0,val,C[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)n1nnc2ccccc2c1=O +478648,C[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)n1nnc2ccccc2c1=O,367.14008,[M+H]+,20.0,val,C[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)n1nnc2ccccc2c1=O +478649,C[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)n1nnc2ccccc2c1=O,367.14008,[M+H]+,60.0,val,C[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)n1nnc2ccccc2c1=O +478650,C[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)n1nnc2ccccc2c1=O,367.14008,[M+H]+,15.0,val,C[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)n1nnc2ccccc2c1=O +478651,C[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)n1nnc2ccccc2c1=O,367.14008,[M+H]+,20.0,val,C[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)n1nnc2ccccc2c1=O +478652,NC(=O)CCNC(=O)c1ccc(NC(=O)c2csc(Nc3ccccn3)n2)cc1,409.10883,[M-H]-,20.0,val,NC(=O)CCNC(=O)c1ccc(NC(=O)c2csc(Nc3ccccn3)n2)cc1 +478653,NC(=O)CCNC(=O)c1ccc(NC(=O)c2csc(Nc3ccccn3)n2)cc1,409.10883,[M-H]-,20.0,val,NC(=O)CCNC(=O)c1ccc(NC(=O)c2csc(Nc3ccccn3)n2)cc1 +478654,NC(=O)CCNC(=O)c1ccc(NC(=O)c2csc(Nc3ccccn3)n2)cc1,409.10883,[M-H]-,30.0,val,NC(=O)CCNC(=O)c1ccc(NC(=O)c2csc(Nc3ccccn3)n2)cc1 +478655,NC(=O)CCNC(=O)c1ccc(NC(=O)c2csc(Nc3ccccn3)n2)cc1,409.10883,[M-H]-,60.0,val,NC(=O)CCNC(=O)c1ccc(NC(=O)c2csc(Nc3ccccn3)n2)cc1 +478656,NC(=O)CCNC(=O)c1ccc(NC(=O)c2csc(Nc3ccccn3)n2)cc1,409.10883,[M-H]-,20.0,val,NC(=O)CCNC(=O)c1ccc(NC(=O)c2csc(Nc3ccccn3)n2)cc1 +478657,NC(=O)CCNC(=O)c1ccc(NC(=O)c2csc(Nc3ccccn3)n2)cc1,409.10883,[M-H]-,45.0,val,NC(=O)CCNC(=O)c1ccc(NC(=O)c2csc(Nc3ccccn3)n2)cc1 +478658,NC(=O)CCNC(=O)c1ccc(NC(=O)c2csc(Nc3ccccn3)n2)cc1,409.10883,[M-H]-,60.0,val,NC(=O)CCNC(=O)c1ccc(NC(=O)c2csc(Nc3ccccn3)n2)cc1 +478659,NC(=O)CCNC(=O)c1ccc(NC(=O)c2csc(Nc3ccccn3)n2)cc1,409.10883,[M-H]-,20.0,val,NC(=O)CCNC(=O)c1ccc(NC(=O)c2csc(Nc3ccccn3)n2)cc1 +478660,NC(=O)CCNC(=O)c1ccc(NC(=O)c2csc(Nc3ccccn3)n2)cc1,445.08551,[M+Cl]-,15.0,val,NC(=O)CCNC(=O)c1ccc(NC(=O)c2csc(Nc3ccccn3)n2)cc1 +478661,NC(=O)CCNC(=O)c1ccc(NC(=O)c2csc(Nc3ccccn3)n2)cc1,445.08551,[M+Cl]-,15.0,val,NC(=O)CCNC(=O)c1ccc(NC(=O)c2csc(Nc3ccccn3)n2)cc1 +478662,NC(=O)CCNC(=O)c1ccc(NC(=O)c2csc(Nc3ccccn3)n2)cc1,445.08551,[M+Cl]-,20.0,val,NC(=O)CCNC(=O)c1ccc(NC(=O)c2csc(Nc3ccccn3)n2)cc1 +478663,NC(=O)CCNC(=O)c1ccc(NC(=O)c2csc(Nc3ccccn3)n2)cc1,445.08551,[M+Cl]-,60.0,val,NC(=O)CCNC(=O)c1ccc(NC(=O)c2csc(Nc3ccccn3)n2)cc1 +478664,NC(=O)CCNC(=O)c1ccc(NC(=O)c2csc(Nc3ccccn3)n2)cc1,445.08551,[M+Cl]-,15.0,val,NC(=O)CCNC(=O)c1ccc(NC(=O)c2csc(Nc3ccccn3)n2)cc1 +478665,NC(=O)CCNC(=O)c1ccc(NC(=O)c2csc(Nc3ccccn3)n2)cc1,411.12338,[M+H]+,20.0,val,NC(=O)CCNC(=O)c1ccc(NC(=O)c2csc(Nc3ccccn3)n2)cc1 +478666,NC(=O)CCNC(=O)c1ccc(NC(=O)c2csc(Nc3ccccn3)n2)cc1,411.12338,[M+H]+,20.0,val,NC(=O)CCNC(=O)c1ccc(NC(=O)c2csc(Nc3ccccn3)n2)cc1 +478667,NC(=O)CCNC(=O)c1ccc(NC(=O)c2csc(Nc3ccccn3)n2)cc1,411.12338,[M+H]+,60.0,val,NC(=O)CCNC(=O)c1ccc(NC(=O)c2csc(Nc3ccccn3)n2)cc1 +478668,NC(=O)CCNC(=O)c1ccc(NC(=O)c2csc(Nc3ccccn3)n2)cc1,411.12338,[M+H]+,15.0,val,NC(=O)CCNC(=O)c1ccc(NC(=O)c2csc(Nc3ccccn3)n2)cc1 +478669,NC(=O)CCNC(=O)c1ccc(NC(=O)c2csc(Nc3ccccn3)n2)cc1,411.12338,[M+H]+,20.0,val,NC(=O)CCNC(=O)c1ccc(NC(=O)c2csc(Nc3ccccn3)n2)cc1 +478670,NC(=O)CCNC(=O)c1ccc(NC(=O)c2csc(Nc3ccccn3)n2)cc1,411.12338,[M+H]+,20.0,val,NC(=O)CCNC(=O)c1ccc(NC(=O)c2csc(Nc3ccccn3)n2)cc1 +478671,NC(=O)CCNC(=O)c1ccc(NC(=O)c2csc(Nc3ccccn3)n2)cc1,411.12338,[M+H]+,20.0,val,NC(=O)CCNC(=O)c1ccc(NC(=O)c2csc(Nc3ccccn3)n2)cc1 +478672,NC(=O)CCNC(=O)c1ccc(NC(=O)c2csc(Nc3ccccn3)n2)cc1,411.12338,[M+H]+,60.0,val,NC(=O)CCNC(=O)c1ccc(NC(=O)c2csc(Nc3ccccn3)n2)cc1 +478673,NC(=O)CCNC(=O)c1ccc(NC(=O)c2csc(Nc3ccccn3)n2)cc1,411.12338,[M+H]+,15.0,val,NC(=O)CCNC(=O)c1ccc(NC(=O)c2csc(Nc3ccccn3)n2)cc1 +478674,NC(=O)CCNC(=O)c1ccc(NC(=O)c2csc(Nc3ccccn3)n2)cc1,411.12338,[M+H]+,20.0,val,NC(=O)CCNC(=O)c1ccc(NC(=O)c2csc(Nc3ccccn3)n2)cc1 +478675,COc1ccccc1N=c1scc(-c2ccc(Br)cc2)n1CCCO,419.04234,[M+H]+,20.0,val,COc1ccccc1N=c1scc(-c2ccc(Br)cc2)n1CCCO +478676,COc1ccccc1N=c1scc(-c2ccc(Br)cc2)n1CCCO,419.04234,[M+H]+,20.0,val,COc1ccccc1N=c1scc(-c2ccc(Br)cc2)n1CCCO +478677,COc1ccccc1N=c1scc(-c2ccc(Br)cc2)n1CCCO,419.04234,[M+H]+,45.0,val,COc1ccccc1N=c1scc(-c2ccc(Br)cc2)n1CCCO +478678,COc1ccccc1N=c1scc(-c2ccc(Br)cc2)n1CCCO,419.04234,[M+H]+,60.0,val,COc1ccccc1N=c1scc(-c2ccc(Br)cc2)n1CCCO +478679,COc1ccccc1N=c1scc(-c2ccc(Br)cc2)n1CCCO,419.04234,[M+H]+,20.0,val,COc1ccccc1N=c1scc(-c2ccc(Br)cc2)n1CCCO +478680,COc1ccccc1N=c1scc(-c2ccc(Br)cc2)n1CCCO,419.04234,[M+H]+,60.0,val,COc1ccccc1N=c1scc(-c2ccc(Br)cc2)n1CCCO +478681,COc1ccccc1N=c1scc(-c2ccc(Br)cc2)n1CCCO,419.04234,[M+H]+,45.0,val,COc1ccccc1N=c1scc(-c2ccc(Br)cc2)n1CCCO +478682,COc1ccccc1N=c1scc(-c2ccc(Br)cc2)n1CCCO,419.04234,[M+H]+,20.0,val,COc1ccccc1N=c1scc(-c2ccc(Br)cc2)n1CCCO +478683,COc1ccc(OCC(O)Cn2cnc(-c3ccc(Br)cc3)c2)cc1,447.05611,[M+FA]-,20.0,val,COc1ccc(OCC(O)Cn2cnc(-c3ccc(Br)cc3)c2)cc1 +478684,COc1ccc(OCC(O)Cn2cnc(-c3ccc(Br)cc3)c2)cc1,447.05611,[M+FA]-,60.0,val,COc1ccc(OCC(O)Cn2cnc(-c3ccc(Br)cc3)c2)cc1 +478685,COc1ccc(OCC(O)Cn2cnc(-c3ccc(Br)cc3)c2)cc1,447.05611,[M+FA]-,15.0,val,COc1ccc(OCC(O)Cn2cnc(-c3ccc(Br)cc3)c2)cc1 +478686,COc1ccc(OCC(O)Cn2cnc(-c3ccc(Br)cc3)c2)cc1,447.05611,[M+FA]-,20.0,val,COc1ccc(OCC(O)Cn2cnc(-c3ccc(Br)cc3)c2)cc1 +478687,COc1ccc(OCC(O)Cn2cnc(-c3ccc(Br)cc3)c2)cc1,403.06518,[M+H]+,20.0,val,COc1ccc(OCC(O)Cn2cnc(-c3ccc(Br)cc3)c2)cc1 +478688,COc1ccc(OCC(O)Cn2cnc(-c3ccc(Br)cc3)c2)cc1,403.06518,[M+H]+,20.0,val,COc1ccc(OCC(O)Cn2cnc(-c3ccc(Br)cc3)c2)cc1 +478689,COc1ccc(OCC(O)Cn2cnc(-c3ccc(Br)cc3)c2)cc1,403.06518,[M+H]+,60.0,val,COc1ccc(OCC(O)Cn2cnc(-c3ccc(Br)cc3)c2)cc1 +478690,COc1ccc(OCC(O)Cn2cnc(-c3ccc(Br)cc3)c2)cc1,403.06518,[M+H]+,20.0,val,COc1ccc(OCC(O)Cn2cnc(-c3ccc(Br)cc3)c2)cc1 +478691,COc1ccc(OCC(O)Cn2cnc(-c3ccc(Br)cc3)c2)cc1,403.06518,[M+H]+,45.0,val,COc1ccc(OCC(O)Cn2cnc(-c3ccc(Br)cc3)c2)cc1 +478692,COc1ccc(OCC(O)Cn2cnc(-c3ccc(Br)cc3)c2)cc1,403.06518,[M+H]+,60.0,val,COc1ccc(OCC(O)Cn2cnc(-c3ccc(Br)cc3)c2)cc1 +478693,COc1ccc(OCC(O)Cn2cnc(-c3ccc(Br)cc3)c2)cc1,403.06518,[M+H]+,20.0,val,COc1ccc(OCC(O)Cn2cnc(-c3ccc(Br)cc3)c2)cc1 +478694,COc1ccc(OCC(O)Cn2cnc(-c3ccc(Br)cc3)c2)cc1,403.06518,[M+H]+,45.0,val,COc1ccc(OCC(O)Cn2cnc(-c3ccc(Br)cc3)c2)cc1 +478695,Cn1cc(-c2cnc(OC3CCN(C(=O)c4cncc(Br)c4)CC3)nc2)cn1,443.08256,[M+H]+,20.0,val,Cn1cc(-c2cnc(OC3CCN(C(=O)c4cncc(Br)c4)CC3)nc2)cn1 +478696,Cn1cc(-c2cnc(OC3CCN(C(=O)c4cncc(Br)c4)CC3)nc2)cn1,443.08256,[M+H]+,20.0,val,Cn1cc(-c2cnc(OC3CCN(C(=O)c4cncc(Br)c4)CC3)nc2)cn1 +478697,Cn1cc(-c2cnc(OC3CCN(C(=O)c4cncc(Br)c4)CC3)nc2)cn1,443.08256,[M+H]+,60.0,val,Cn1cc(-c2cnc(OC3CCN(C(=O)c4cncc(Br)c4)CC3)nc2)cn1 +478698,Cn1cc(-c2cnc(OC3CCN(C(=O)c4cncc(Br)c4)CC3)nc2)cn1,443.08256,[M+H]+,15.0,val,Cn1cc(-c2cnc(OC3CCN(C(=O)c4cncc(Br)c4)CC3)nc2)cn1 +478699,Cn1cc(-c2cnc(OC3CCN(C(=O)c4cncc(Br)c4)CC3)nc2)cn1,443.08256,[M+H]+,20.0,val,Cn1cc(-c2cnc(OC3CCN(C(=O)c4cncc(Br)c4)CC3)nc2)cn1 +478700,COc1ccccc1N1CCN(C(=O)c2nnn(-c3ccc(Br)cc3)n2)CC1,443.08256,[M+H]+,20.0,val,COc1ccccc1N1CCN(C(=O)c2nnn(-c3ccc(Br)cc3)n2)CC1 +478701,COc1ccccc1N1CCN(C(=O)c2nnn(-c3ccc(Br)cc3)n2)CC1,443.08256,[M+H]+,20.0,val,COc1ccccc1N1CCN(C(=O)c2nnn(-c3ccc(Br)cc3)n2)CC1 +478702,COc1ccccc1N1CCN(C(=O)c2nnn(-c3ccc(Br)cc3)n2)CC1,443.08256,[M+H]+,60.0,val,COc1ccccc1N1CCN(C(=O)c2nnn(-c3ccc(Br)cc3)n2)CC1 +478703,COc1ccccc1N1CCN(C(=O)c2nnn(-c3ccc(Br)cc3)n2)CC1,443.08256,[M+H]+,30.0,val,COc1ccccc1N1CCN(C(=O)c2nnn(-c3ccc(Br)cc3)n2)CC1 +478704,COc1ccccc1N1CCN(C(=O)c2nnn(-c3ccc(Br)cc3)n2)CC1,443.08256,[M+H]+,20.0,val,COc1ccccc1N1CCN(C(=O)c2nnn(-c3ccc(Br)cc3)n2)CC1 +478705,O=C(Nc1ccc(Cl)cc1)N1CCN(c2c3cc[nH]c3ccc2)CC1,355.13201,[M+H]+,20.0,val,O=C(Nc1ccc(Cl)cc1)N1CCN(c2cccc3[nH]ccc23)CC1 +478706,O=C(Nc1ccc(Cl)cc1)N1CCN(c2c3cc[nH]c3ccc2)CC1,355.13201,[M+H]+,20.0,val,O=C(Nc1ccc(Cl)cc1)N1CCN(c2cccc3[nH]ccc23)CC1 +478707,O=C(Nc1ccc(Cl)cc1)N1CCN(c2c3cc[nH]c3ccc2)CC1,355.13201,[M+H]+,60.0,val,O=C(Nc1ccc(Cl)cc1)N1CCN(c2cccc3[nH]ccc23)CC1 +478708,O=C(Nc1ccc(Cl)cc1)N1CCN(c2c3cc[nH]c3ccc2)CC1,355.13201,[M+H]+,15.0,val,O=C(Nc1ccc(Cl)cc1)N1CCN(c2cccc3[nH]ccc23)CC1 +478709,O=C(Nc1ccc(Cl)cc1)N1CCN(c2c3cc[nH]c3ccc2)CC1,355.13201,[M+H]+,20.0,val,O=C(Nc1ccc(Cl)cc1)N1CCN(c2cccc3[nH]ccc23)CC1 +478710,Cn1cc(C(=O)NC2CCCC2)c2[nH]c(=O)n(-c3ccc(Cl)cc3)c(=O)c21,385.10729,[M-H]-,20.0,val,Cn1cc(C(=O)NC2CCCC2)c2[nH]c(=O)n(-c3ccc(Cl)cc3)c(=O)c21 +478711,Cn1cc(C(=O)NC2CCCC2)c2[nH]c(=O)n(-c3ccc(Cl)cc3)c(=O)c21,385.10729,[M-H]-,20.0,val,Cn1cc(C(=O)NC2CCCC2)c2[nH]c(=O)n(-c3ccc(Cl)cc3)c(=O)c21 +478712,Cn1cc(C(=O)NC2CCCC2)c2[nH]c(=O)n(-c3ccc(Cl)cc3)c(=O)c21,385.10729,[M-H]-,60.0,val,Cn1cc(C(=O)NC2CCCC2)c2[nH]c(=O)n(-c3ccc(Cl)cc3)c(=O)c21 +478713,Cn1cc(C(=O)NC2CCCC2)c2[nH]c(=O)n(-c3ccc(Cl)cc3)c(=O)c21,385.10729,[M-H]-,20.0,val,Cn1cc(C(=O)NC2CCCC2)c2[nH]c(=O)n(-c3ccc(Cl)cc3)c(=O)c21 +478714,Cn1cc(C(=O)NC2CCCC2)c2[nH]c(=O)n(-c3ccc(Cl)cc3)c(=O)c21,385.10729,[M-H]-,60.0,val,Cn1cc(C(=O)NC2CCCC2)c2[nH]c(=O)n(-c3ccc(Cl)cc3)c(=O)c21 +478715,Cn1cc(C(=O)NC2CCCC2)c2[nH]c(=O)n(-c3ccc(Cl)cc3)c(=O)c21,385.10729,[M-H]-,20.0,val,Cn1cc(C(=O)NC2CCCC2)c2[nH]c(=O)n(-c3ccc(Cl)cc3)c(=O)c21 +478716,Cn1cc(C(=O)NC2CCCC2)c2[nH]c(=O)n(-c3ccc(Cl)cc3)c(=O)c21,387.12184,[M+H]+,20.0,val,Cn1cc(C(=O)NC2CCCC2)c2[nH]c(=O)n(-c3ccc(Cl)cc3)c(=O)c21 +478717,Cn1cc(C(=O)NC2CCCC2)c2[nH]c(=O)n(-c3ccc(Cl)cc3)c(=O)c21,387.12184,[M+H]+,20.0,val,Cn1cc(C(=O)NC2CCCC2)c2[nH]c(=O)n(-c3ccc(Cl)cc3)c(=O)c21 +478718,Cn1cc(C(=O)NC2CCCC2)c2[nH]c(=O)n(-c3ccc(Cl)cc3)c(=O)c21,387.12184,[M+H]+,60.0,val,Cn1cc(C(=O)NC2CCCC2)c2[nH]c(=O)n(-c3ccc(Cl)cc3)c(=O)c21 +478719,Cn1cc(C(=O)NC2CCCC2)c2[nH]c(=O)n(-c3ccc(Cl)cc3)c(=O)c21,387.12184,[M+H]+,30.0,val,Cn1cc(C(=O)NC2CCCC2)c2[nH]c(=O)n(-c3ccc(Cl)cc3)c(=O)c21 +478720,Cn1cc(C(=O)NC2CCCC2)c2[nH]c(=O)n(-c3ccc(Cl)cc3)c(=O)c21,387.12184,[M+H]+,20.0,val,Cn1cc(C(=O)NC2CCCC2)c2[nH]c(=O)n(-c3ccc(Cl)cc3)c(=O)c21 +478721,Cc1nn2c(N3CCN(Cc4nc5c(cc(Cl)cc5)c(=O)[nH]4)CC3)cncc2n1,409.12976,[M-H]-,20.0,val,Cc1nc2cncc(N3CCN(Cc4nc5ccc(Cl)cc5c(=O)[nH]4)CC3)n2n1 +478722,Cc1nn2c(N3CCN(Cc4nc5c(cc(Cl)cc5)c(=O)[nH]4)CC3)cncc2n1,409.12976,[M-H]-,20.0,val,Cc1nc2cncc(N3CCN(Cc4nc5ccc(Cl)cc5c(=O)[nH]4)CC3)n2n1 +478723,Cc1nn2c(N3CCN(Cc4nc5c(cc(Cl)cc5)c(=O)[nH]4)CC3)cncc2n1,409.12976,[M-H]-,60.0,val,Cc1nc2cncc(N3CCN(Cc4nc5ccc(Cl)cc5c(=O)[nH]4)CC3)n2n1 +478724,Cc1nn2c(N3CCN(Cc4nc5c(cc(Cl)cc5)c(=O)[nH]4)CC3)cncc2n1,409.12976,[M-H]-,20.0,val,Cc1nc2cncc(N3CCN(Cc4nc5ccc(Cl)cc5c(=O)[nH]4)CC3)n2n1 +478725,Cc1nn2c(N3CCN(Cc4nc5c(cc(Cl)cc5)c(=O)[nH]4)CC3)cncc2n1,409.12976,[M-H]-,45.0,val,Cc1nc2cncc(N3CCN(Cc4nc5ccc(Cl)cc5c(=O)[nH]4)CC3)n2n1 +478726,Cc1nn2c(N3CCN(Cc4nc5c(cc(Cl)cc5)c(=O)[nH]4)CC3)cncc2n1,411.14431,[M+H]+,20.0,val,Cc1nc2cncc(N3CCN(Cc4nc5ccc(Cl)cc5c(=O)[nH]4)CC3)n2n1 +478727,Cc1nn2c(N3CCN(Cc4nc5c(cc(Cl)cc5)c(=O)[nH]4)CC3)cncc2n1,411.14431,[M+H]+,20.0,val,Cc1nc2cncc(N3CCN(Cc4nc5ccc(Cl)cc5c(=O)[nH]4)CC3)n2n1 +478728,Cc1nn2c(N3CCN(Cc4nc5c(cc(Cl)cc5)c(=O)[nH]4)CC3)cncc2n1,411.14431,[M+H]+,60.0,val,Cc1nc2cncc(N3CCN(Cc4nc5ccc(Cl)cc5c(=O)[nH]4)CC3)n2n1 +478729,Cc1nn2c(N3CCN(Cc4nc5c(cc(Cl)cc5)c(=O)[nH]4)CC3)cncc2n1,411.14431,[M+H]+,30.0,val,Cc1nc2cncc(N3CCN(Cc4nc5ccc(Cl)cc5c(=O)[nH]4)CC3)n2n1 +478730,Cc1nn2c(N3CCN(Cc4nc5c(cc(Cl)cc5)c(=O)[nH]4)CC3)cncc2n1,411.14431,[M+H]+,20.0,val,Cc1nc2cncc(N3CCN(Cc4nc5ccc(Cl)cc5c(=O)[nH]4)CC3)n2n1 +478731,Cc1nn2c(N3CCN(Cc4nc5c(cc(Cl)cc5)c(=O)[nH]4)CC3)cncc2n1,411.14431,[M+H]+,60.0,val,Cc1nc2cncc(N3CCN(Cc4nc5ccc(Cl)cc5c(=O)[nH]4)CC3)n2n1 +478732,Cc1nn2c(N3CCN(Cc4nc5c(cc(Cl)cc5)c(=O)[nH]4)CC3)cncc2n1,411.14431,[M+H]+,30.0,val,Cc1nc2cncc(N3CCN(Cc4nc5ccc(Cl)cc5c(=O)[nH]4)CC3)n2n1 +478733,Cc1nn2c(N3CCN(Cc4nc5c(cc(Cl)cc5)c(=O)[nH]4)CC3)cncc2n1,411.14431,[M+H]+,20.0,val,Cc1nc2cncc(N3CCN(Cc4nc5ccc(Cl)cc5c(=O)[nH]4)CC3)n2n1 +478734,Cc1nn2c(N3CCN(Cc4nc5c(cc(Cl)cc5)c(=O)[nH]4)CC3)cncc2n1,411.14431,[M+H]+,20.0,val,Cc1nc2cncc(N3CCN(Cc4nc5ccc(Cl)cc5c(=O)[nH]4)CC3)n2n1 +478735,Cc1nn2c(N3CCN(Cc4nc5c(cc(Cl)cc5)c(=O)[nH]4)CC3)cncc2n1,411.14431,[M+H]+,20.0,val,Cc1nc2cncc(N3CCN(Cc4nc5ccc(Cl)cc5c(=O)[nH]4)CC3)n2n1 +478736,Cc1nn2c(N3CCN(Cc4nc5c(cc(Cl)cc5)c(=O)[nH]4)CC3)cncc2n1,411.14431,[M+H]+,60.0,val,Cc1nc2cncc(N3CCN(Cc4nc5ccc(Cl)cc5c(=O)[nH]4)CC3)n2n1 +478737,Cc1nn2c(N3CCN(Cc4nc5c(cc(Cl)cc5)c(=O)[nH]4)CC3)cncc2n1,411.14431,[M+H]+,30.0,val,Cc1nc2cncc(N3CCN(Cc4nc5ccc(Cl)cc5c(=O)[nH]4)CC3)n2n1 +478738,Cc1nn2c(N3CCN(Cc4nc5c(cc(Cl)cc5)c(=O)[nH]4)CC3)cncc2n1,411.14431,[M+H]+,20.0,val,Cc1nc2cncc(N3CCN(Cc4nc5ccc(Cl)cc5c(=O)[nH]4)CC3)n2n1 +478739,Cc1nc2ccccc2n1C1CN(Cc2ccc(OC(F)F)cc2)C1,344.15689,[M+H]+,20.0,val,Cc1nc2ccccc2n1C1CN(Cc2ccc(OC(F)F)cc2)C1 +478740,Cc1nc2ccccc2n1C1CN(Cc2ccc(OC(F)F)cc2)C1,344.15689,[M+H]+,20.0,val,Cc1nc2ccccc2n1C1CN(Cc2ccc(OC(F)F)cc2)C1 +478741,Cc1nc2ccccc2n1C1CN(Cc2ccc(OC(F)F)cc2)C1,344.15689,[M+H]+,60.0,val,Cc1nc2ccccc2n1C1CN(Cc2ccc(OC(F)F)cc2)C1 +478742,Cc1nc2ccccc2n1C1CN(Cc2ccc(OC(F)F)cc2)C1,344.15689,[M+H]+,30.0,val,Cc1nc2ccccc2n1C1CN(Cc2ccc(OC(F)F)cc2)C1 +478743,Cc1nc2ccccc2n1C1CN(Cc2ccc(OC(F)F)cc2)C1,344.15689,[M+H]+,20.0,val,Cc1nc2ccccc2n1C1CN(Cc2ccc(OC(F)F)cc2)C1 +478744,Cc1nc2ccccc2n1C1CN(Cc2ccc(OC(F)F)cc2)C1,344.15689,[M+H]+,60.0,val,Cc1nc2ccccc2n1C1CN(Cc2ccc(OC(F)F)cc2)C1 +478745,Cc1nc2ccccc2n1C1CN(Cc2ccc(OC(F)F)cc2)C1,344.15689,[M+H]+,30.0,val,Cc1nc2ccccc2n1C1CN(Cc2ccc(OC(F)F)cc2)C1 +478746,Cc1nc2ccccc2n1C1CN(Cc2ccc(OC(F)F)cc2)C1,344.15689,[M+H]+,20.0,val,Cc1nc2ccccc2n1C1CN(Cc2ccc(OC(F)F)cc2)C1 +478747,O=C(NCc1nc2c(COCC2)c(=O)[nH]1)C1(c2c(F)cccc2F)CCC1,374.13217,[M-H]-,20.0,val,O=C(NCc1nc2c(c(=O)[nH]1)COCC2)C1(c2c(F)cccc2F)CCC1 +478748,O=C(NCc1nc2c(COCC2)c(=O)[nH]1)C1(c2c(F)cccc2F)CCC1,374.13217,[M-H]-,20.0,val,O=C(NCc1nc2c(c(=O)[nH]1)COCC2)C1(c2c(F)cccc2F)CCC1 +478749,O=C(NCc1nc2c(COCC2)c(=O)[nH]1)C1(c2c(F)cccc2F)CCC1,374.13217,[M-H]-,60.0,val,O=C(NCc1nc2c(c(=O)[nH]1)COCC2)C1(c2c(F)cccc2F)CCC1 +478750,O=C(NCc1nc2c(COCC2)c(=O)[nH]1)C1(c2c(F)cccc2F)CCC1,374.13217,[M-H]-,30.0,val,O=C(NCc1nc2c(c(=O)[nH]1)COCC2)C1(c2c(F)cccc2F)CCC1 +478751,O=C(NCc1nc2c(COCC2)c(=O)[nH]1)C1(c2c(F)cccc2F)CCC1,374.13217,[M-H]-,20.0,val,O=C(NCc1nc2c(c(=O)[nH]1)COCC2)C1(c2c(F)cccc2F)CCC1 +478752,O=C(NCc1nc2c(COCC2)c(=O)[nH]1)C1(c2c(F)cccc2F)CCC1,374.13217,[M-H]-,60.0,val,O=C(NCc1nc2c(c(=O)[nH]1)COCC2)C1(c2c(F)cccc2F)CCC1 +478753,O=C(NCc1nc2c(COCC2)c(=O)[nH]1)C1(c2c(F)cccc2F)CCC1,374.13217,[M-H]-,30.0,val,O=C(NCc1nc2c(c(=O)[nH]1)COCC2)C1(c2c(F)cccc2F)CCC1 +478754,O=C(NCc1nc2c(COCC2)c(=O)[nH]1)C1(c2c(F)cccc2F)CCC1,374.13217,[M-H]-,20.0,val,O=C(NCc1nc2c(c(=O)[nH]1)COCC2)C1(c2c(F)cccc2F)CCC1 +478755,O=C(NCc1nc2c(COCC2)c(=O)[nH]1)C1(c2c(F)cccc2F)CCC1,376.14672,[M+H]+,20.0,val,O=C(NCc1nc2c(c(=O)[nH]1)COCC2)C1(c2c(F)cccc2F)CCC1 +478756,O=C(NCc1nc2c(COCC2)c(=O)[nH]1)C1(c2c(F)cccc2F)CCC1,376.14672,[M+H]+,20.0,val,O=C(NCc1nc2c(c(=O)[nH]1)COCC2)C1(c2c(F)cccc2F)CCC1 +478757,O=C(NCc1nc2c(COCC2)c(=O)[nH]1)C1(c2c(F)cccc2F)CCC1,376.14672,[M+H]+,60.0,val,O=C(NCc1nc2c(c(=O)[nH]1)COCC2)C1(c2c(F)cccc2F)CCC1 +478758,O=C(NCc1nc2c(COCC2)c(=O)[nH]1)C1(c2c(F)cccc2F)CCC1,376.14672,[M+H]+,30.0,val,O=C(NCc1nc2c(c(=O)[nH]1)COCC2)C1(c2c(F)cccc2F)CCC1 +478759,O=C(NCc1nc2c(COCC2)c(=O)[nH]1)C1(c2c(F)cccc2F)CCC1,376.14672,[M+H]+,20.0,val,O=C(NCc1nc2c(c(=O)[nH]1)COCC2)C1(c2c(F)cccc2F)CCC1 +478760,O=c1cccc2n1CC1CC2CN(Cc2cccc(C(F)(F)F)c2)C1,349.15222,[M+H]+,20.0,val,O=c1cccc2n1CC1CC2CN(Cc2cccc(C(F)(F)F)c2)C1 +478761,O=c1cccc2n1CC1CC2CN(Cc2cccc(C(F)(F)F)c2)C1,349.15222,[M+H]+,20.0,val,O=c1cccc2n1CC1CC2CN(Cc2cccc(C(F)(F)F)c2)C1 +478762,O=c1cccc2n1CC1CC2CN(Cc2cccc(C(F)(F)F)c2)C1,349.15222,[M+H]+,45.0,val,O=c1cccc2n1CC1CC2CN(Cc2cccc(C(F)(F)F)c2)C1 +478763,O=c1cccc2n1CC1CC2CN(Cc2cccc(C(F)(F)F)c2)C1,349.15222,[M+H]+,60.0,val,O=c1cccc2n1CC1CC2CN(Cc2cccc(C(F)(F)F)c2)C1 +478764,O=c1cccc2n1CC1CC2CN(Cc2cccc(C(F)(F)F)c2)C1,349.15222,[M+H]+,20.0,val,O=c1cccc2n1CC1CC2CN(Cc2cccc(C(F)(F)F)c2)C1 +478765,O=c1cccc2n1CC1CC2CN(Cc2cccc(C(F)(F)F)c2)C1,349.15222,[M+H]+,45.0,val,O=c1cccc2n1CC1CC2CN(Cc2cccc(C(F)(F)F)c2)C1 +478766,O=c1cccc2n1CC1CC2CN(Cc2cccc(C(F)(F)F)c2)C1,349.15222,[M+H]+,60.0,val,O=c1cccc2n1CC1CC2CN(Cc2cccc(C(F)(F)F)c2)C1 +478767,O=c1cccc2n1CC1CC2CN(Cc2cccc(C(F)(F)F)c2)C1,349.15222,[M+H]+,20.0,val,O=c1cccc2n1CC1CC2CN(Cc2cccc(C(F)(F)F)c2)C1 +478768,CCS(=O)(=O)N1CCCc2cc(NC(=O)c3ccccc3C(F)(F)F)ccc21,411.09957,[M-H]-,20.0,val,CCS(=O)(=O)N1CCCc2cc(NC(=O)c3ccccc3C(F)(F)F)ccc21 +478769,CCS(=O)(=O)N1CCCc2cc(NC(=O)c3ccccc3C(F)(F)F)ccc21,411.09957,[M-H]-,20.0,val,CCS(=O)(=O)N1CCCc2cc(NC(=O)c3ccccc3C(F)(F)F)ccc21 +478770,CCS(=O)(=O)N1CCCc2cc(NC(=O)c3ccccc3C(F)(F)F)ccc21,411.09957,[M-H]-,60.0,val,CCS(=O)(=O)N1CCCc2cc(NC(=O)c3ccccc3C(F)(F)F)ccc21 +478771,CCS(=O)(=O)N1CCCc2cc(NC(=O)c3ccccc3C(F)(F)F)ccc21,411.09957,[M-H]-,15.0,val,CCS(=O)(=O)N1CCCc2cc(NC(=O)c3ccccc3C(F)(F)F)ccc21 +478772,CCS(=O)(=O)N1CCCc2cc(NC(=O)c3ccccc3C(F)(F)F)ccc21,411.09957,[M-H]-,20.0,val,CCS(=O)(=O)N1CCCc2cc(NC(=O)c3ccccc3C(F)(F)F)ccc21 +478773,CCS(=O)(=O)N1CCCc2cc(NC(=O)c3ccccc3C(F)(F)F)ccc21,411.09957,[M-H]-,60.0,val,CCS(=O)(=O)N1CCCc2cc(NC(=O)c3ccccc3C(F)(F)F)ccc21 +478774,CCS(=O)(=O)N1CCCc2cc(NC(=O)c3ccccc3C(F)(F)F)ccc21,411.09957,[M-H]-,20.0,val,CCS(=O)(=O)N1CCCc2cc(NC(=O)c3ccccc3C(F)(F)F)ccc21 +478775,CCS(=O)(=O)N1CCCc2cc(NC(=O)c3ccccc3C(F)(F)F)ccc21,411.09957,[M-H]-,15.0,val,CCS(=O)(=O)N1CCCc2cc(NC(=O)c3ccccc3C(F)(F)F)ccc21 +478776,CCS(=O)(=O)N1CCCc2cc(NC(=O)c3ccccc3C(F)(F)F)ccc21,447.07625,[M+Cl]-,20.0,val,CCS(=O)(=O)N1CCCc2cc(NC(=O)c3ccccc3C(F)(F)F)ccc21 +478777,CCS(=O)(=O)N1CCCc2cc(NC(=O)c3ccccc3C(F)(F)F)ccc21,447.07625,[M+Cl]-,20.0,val,CCS(=O)(=O)N1CCCc2cc(NC(=O)c3ccccc3C(F)(F)F)ccc21 +478778,CCS(=O)(=O)N1CCCc2cc(NC(=O)c3ccccc3C(F)(F)F)ccc21,447.07625,[M+Cl]-,60.0,val,CCS(=O)(=O)N1CCCc2cc(NC(=O)c3ccccc3C(F)(F)F)ccc21 +478779,CCS(=O)(=O)N1CCCc2cc(NC(=O)c3ccccc3C(F)(F)F)ccc21,447.07625,[M+Cl]-,15.0,val,CCS(=O)(=O)N1CCCc2cc(NC(=O)c3ccccc3C(F)(F)F)ccc21 +478780,CCS(=O)(=O)N1CCCc2cc(NC(=O)c3ccccc3C(F)(F)F)ccc21,447.07625,[M+Cl]-,20.0,val,CCS(=O)(=O)N1CCCc2cc(NC(=O)c3ccccc3C(F)(F)F)ccc21 +478781,CCS(=O)(=O)N1CCCc2cc(NC(=O)c3ccccc3C(F)(F)F)ccc21,457.10505,[M+FA]-,20.0,val,CCS(=O)(=O)N1CCCc2cc(NC(=O)c3ccccc3C(F)(F)F)ccc21 +478782,CCS(=O)(=O)N1CCCc2cc(NC(=O)c3ccccc3C(F)(F)F)ccc21,457.10505,[M+FA]-,20.0,val,CCS(=O)(=O)N1CCCc2cc(NC(=O)c3ccccc3C(F)(F)F)ccc21 +478783,CCS(=O)(=O)N1CCCc2cc(NC(=O)c3ccccc3C(F)(F)F)ccc21,457.10505,[M+FA]-,60.0,val,CCS(=O)(=O)N1CCCc2cc(NC(=O)c3ccccc3C(F)(F)F)ccc21 +478784,CCS(=O)(=O)N1CCCc2cc(NC(=O)c3ccccc3C(F)(F)F)ccc21,457.10505,[M+FA]-,15.0,val,CCS(=O)(=O)N1CCCc2cc(NC(=O)c3ccccc3C(F)(F)F)ccc21 +478785,CCS(=O)(=O)N1CCCc2cc(NC(=O)c3ccccc3C(F)(F)F)ccc21,457.10505,[M+FA]-,20.0,val,CCS(=O)(=O)N1CCCc2cc(NC(=O)c3ccccc3C(F)(F)F)ccc21 +478786,Cc1ccc(N2CC(CNS(=O)(=O)c3cccc(C(F)(F)F)c3)CC2=O)cc1,411.09957,[M-H]-,20.0,val,Cc1ccc(N2CC(CNS(=O)(=O)c3cccc(C(F)(F)F)c3)CC2=O)cc1 +478787,Cc1ccc(N2CC(CNS(=O)(=O)c3cccc(C(F)(F)F)c3)CC2=O)cc1,411.09957,[M-H]-,20.0,val,Cc1ccc(N2CC(CNS(=O)(=O)c3cccc(C(F)(F)F)c3)CC2=O)cc1 +478788,Cc1ccc(N2CC(CNS(=O)(=O)c3cccc(C(F)(F)F)c3)CC2=O)cc1,411.09957,[M-H]-,45.0,val,Cc1ccc(N2CC(CNS(=O)(=O)c3cccc(C(F)(F)F)c3)CC2=O)cc1 +478789,Cc1ccc(N2CC(CNS(=O)(=O)c3cccc(C(F)(F)F)c3)CC2=O)cc1,411.09957,[M-H]-,60.0,val,Cc1ccc(N2CC(CNS(=O)(=O)c3cccc(C(F)(F)F)c3)CC2=O)cc1 +478790,Cc1ccc(N2CC(CNS(=O)(=O)c3cccc(C(F)(F)F)c3)CC2=O)cc1,411.09957,[M-H]-,20.0,val,Cc1ccc(N2CC(CNS(=O)(=O)c3cccc(C(F)(F)F)c3)CC2=O)cc1 +478791,Cc1ccc(N2CC(CNS(=O)(=O)c3cccc(C(F)(F)F)c3)CC2=O)cc1,411.09957,[M-H]-,60.0,val,Cc1ccc(N2CC(CNS(=O)(=O)c3cccc(C(F)(F)F)c3)CC2=O)cc1 +478792,Cc1ccc(N2CC(CNS(=O)(=O)c3cccc(C(F)(F)F)c3)CC2=O)cc1,411.09957,[M-H]-,45.0,val,Cc1ccc(N2CC(CNS(=O)(=O)c3cccc(C(F)(F)F)c3)CC2=O)cc1 +478793,Cc1ccc(N2CC(CNS(=O)(=O)c3cccc(C(F)(F)F)c3)CC2=O)cc1,411.09957,[M-H]-,20.0,val,Cc1ccc(N2CC(CNS(=O)(=O)c3cccc(C(F)(F)F)c3)CC2=O)cc1 +478794,CCS(=O)(=O)N1CCCc2cc(NC(=O)c3ccccc3C(F)(F)F)ccc21,413.11412,[M+H]+,20.0,val,CCS(=O)(=O)N1CCCc2cc(NC(=O)c3ccccc3C(F)(F)F)ccc21 +478795,CCS(=O)(=O)N1CCCc2cc(NC(=O)c3ccccc3C(F)(F)F)ccc21,413.11412,[M+H]+,20.0,val,CCS(=O)(=O)N1CCCc2cc(NC(=O)c3ccccc3C(F)(F)F)ccc21 +478796,CCS(=O)(=O)N1CCCc2cc(NC(=O)c3ccccc3C(F)(F)F)ccc21,413.11412,[M+H]+,60.0,val,CCS(=O)(=O)N1CCCc2cc(NC(=O)c3ccccc3C(F)(F)F)ccc21 +478797,CCS(=O)(=O)N1CCCc2cc(NC(=O)c3ccccc3C(F)(F)F)ccc21,413.11412,[M+H]+,30.0,val,CCS(=O)(=O)N1CCCc2cc(NC(=O)c3ccccc3C(F)(F)F)ccc21 +478798,CCS(=O)(=O)N1CCCc2cc(NC(=O)c3ccccc3C(F)(F)F)ccc21,413.11412,[M+H]+,20.0,val,CCS(=O)(=O)N1CCCc2cc(NC(=O)c3ccccc3C(F)(F)F)ccc21 +478799,CCS(=O)(=O)N1CCCc2cc(NC(=O)c3ccccc3C(F)(F)F)ccc21,413.11412,[M+H]+,60.0,val,CCS(=O)(=O)N1CCCc2cc(NC(=O)c3ccccc3C(F)(F)F)ccc21 +478800,CCS(=O)(=O)N1CCCc2cc(NC(=O)c3ccccc3C(F)(F)F)ccc21,413.11412,[M+H]+,30.0,val,CCS(=O)(=O)N1CCCc2cc(NC(=O)c3ccccc3C(F)(F)F)ccc21 +478801,CCS(=O)(=O)N1CCCc2cc(NC(=O)c3ccccc3C(F)(F)F)ccc21,413.11412,[M+H]+,20.0,val,CCS(=O)(=O)N1CCCc2cc(NC(=O)c3ccccc3C(F)(F)F)ccc21 +478802,CCS(=O)(=O)N1CCCc2cc(NC(=O)c3ccccc3C(F)(F)F)ccc21,430.14067,[M+NH4]+,20.0,val,CCS(=O)(=O)N1CCCc2cc(NC(=O)c3ccccc3C(F)(F)F)ccc21 +478803,CCS(=O)(=O)N1CCCc2cc(NC(=O)c3ccccc3C(F)(F)F)ccc21,430.14067,[M+NH4]+,20.0,val,CCS(=O)(=O)N1CCCc2cc(NC(=O)c3ccccc3C(F)(F)F)ccc21 +478804,CCS(=O)(=O)N1CCCc2cc(NC(=O)c3ccccc3C(F)(F)F)ccc21,430.14067,[M+NH4]+,60.0,val,CCS(=O)(=O)N1CCCc2cc(NC(=O)c3ccccc3C(F)(F)F)ccc21 +478805,CCS(=O)(=O)N1CCCc2cc(NC(=O)c3ccccc3C(F)(F)F)ccc21,430.14067,[M+NH4]+,15.0,val,CCS(=O)(=O)N1CCCc2cc(NC(=O)c3ccccc3C(F)(F)F)ccc21 +478806,CCS(=O)(=O)N1CCCc2cc(NC(=O)c3ccccc3C(F)(F)F)ccc21,430.14067,[M+NH4]+,20.0,val,CCS(=O)(=O)N1CCCc2cc(NC(=O)c3ccccc3C(F)(F)F)ccc21 +478807,Cc1ccc(N2CC(CNS(=O)(=O)c3cccc(C(F)(F)F)c3)CC2=O)cc1,413.11412,[M+H]+,20.0,val,Cc1ccc(N2CC(CNS(=O)(=O)c3cccc(C(F)(F)F)c3)CC2=O)cc1 +478808,Cc1ccc(N2CC(CNS(=O)(=O)c3cccc(C(F)(F)F)c3)CC2=O)cc1,413.11412,[M+H]+,20.0,val,Cc1ccc(N2CC(CNS(=O)(=O)c3cccc(C(F)(F)F)c3)CC2=O)cc1 +478809,Cc1ccc(N2CC(CNS(=O)(=O)c3cccc(C(F)(F)F)c3)CC2=O)cc1,413.11412,[M+H]+,45.0,val,Cc1ccc(N2CC(CNS(=O)(=O)c3cccc(C(F)(F)F)c3)CC2=O)cc1 +478810,Cc1ccc(N2CC(CNS(=O)(=O)c3cccc(C(F)(F)F)c3)CC2=O)cc1,413.11412,[M+H]+,60.0,val,Cc1ccc(N2CC(CNS(=O)(=O)c3cccc(C(F)(F)F)c3)CC2=O)cc1 +478811,Cc1ccc(N2CC(CNS(=O)(=O)c3cccc(C(F)(F)F)c3)CC2=O)cc1,413.11412,[M+H]+,20.0,val,Cc1ccc(N2CC(CNS(=O)(=O)c3cccc(C(F)(F)F)c3)CC2=O)cc1 +478812,Cc1ccc(N2CC(CNS(=O)(=O)c3cccc(C(F)(F)F)c3)CC2=O)cc1,413.11412,[M+H]+,60.0,val,Cc1ccc(N2CC(CNS(=O)(=O)c3cccc(C(F)(F)F)c3)CC2=O)cc1 +478813,Cc1ccc(N2CC(CNS(=O)(=O)c3cccc(C(F)(F)F)c3)CC2=O)cc1,413.11412,[M+H]+,45.0,val,Cc1ccc(N2CC(CNS(=O)(=O)c3cccc(C(F)(F)F)c3)CC2=O)cc1 +478814,Cc1ccc(N2CC(CNS(=O)(=O)c3cccc(C(F)(F)F)c3)CC2=O)cc1,413.11412,[M+H]+,20.0,val,Cc1ccc(N2CC(CNS(=O)(=O)c3cccc(C(F)(F)F)c3)CC2=O)cc1 +478815,COC(=O)C1CCC(NC(=O)c2noc(-c3ccccc3C(F)(F)F)c2)CC1,397.13697,[M+H]+,20.0,val,COC(=O)C1CCC(NC(=O)c2cc(-c3ccccc3C(F)(F)F)on2)CC1 +478816,COC(=O)C1CCC(NC(=O)c2noc(-c3ccccc3C(F)(F)F)c2)CC1,397.13697,[M+H]+,20.0,val,COC(=O)C1CCC(NC(=O)c2cc(-c3ccccc3C(F)(F)F)on2)CC1 +478817,COC(=O)C1CCC(NC(=O)c2noc(-c3ccccc3C(F)(F)F)c2)CC1,397.13697,[M+H]+,60.0,val,COC(=O)C1CCC(NC(=O)c2cc(-c3ccccc3C(F)(F)F)on2)CC1 +478818,COC(=O)C1CCC(NC(=O)c2noc(-c3ccccc3C(F)(F)F)c2)CC1,397.13697,[M+H]+,30.0,val,COC(=O)C1CCC(NC(=O)c2cc(-c3ccccc3C(F)(F)F)on2)CC1 +478819,COC(=O)C1CCC(NC(=O)c2noc(-c3ccccc3C(F)(F)F)c2)CC1,397.13697,[M+H]+,20.0,val,COC(=O)C1CCC(NC(=O)c2cc(-c3ccccc3C(F)(F)F)on2)CC1 +478820,Cc1nn2c(c1)N(C(=O)c1cc(N3CCCC3=O)ccc1)CCC2C(F)(F)F,393.15329,[M+H]+,20.0,val,Cc1cc2n(n1)C(C(F)(F)F)CCN2C(=O)c1cccc(N2CCCC2=O)c1 +478821,Cc1nn2c(c1)N(C(=O)c1cc(N3CCCC3=O)ccc1)CCC2C(F)(F)F,393.15329,[M+H]+,20.0,val,Cc1cc2n(n1)C(C(F)(F)F)CCN2C(=O)c1cccc(N2CCCC2=O)c1 +478822,Cc1nn2c(c1)N(C(=O)c1cc(N3CCCC3=O)ccc1)CCC2C(F)(F)F,393.15329,[M+H]+,60.0,val,Cc1cc2n(n1)C(C(F)(F)F)CCN2C(=O)c1cccc(N2CCCC2=O)c1 +478823,Cc1nn2c(c1)N(C(=O)c1cc(N3CCCC3=O)ccc1)CCC2C(F)(F)F,393.15329,[M+H]+,20.0,val,Cc1cc2n(n1)C(C(F)(F)F)CCN2C(=O)c1cccc(N2CCCC2=O)c1 +478824,Cc1nn2c(c1)N(C(=O)c1cc(N3CCCC3=O)ccc1)CCC2C(F)(F)F,393.15329,[M+H]+,45.0,val,Cc1cc2n(n1)C(C(F)(F)F)CCN2C(=O)c1cccc(N2CCCC2=O)c1 +478825,Cc1nn2c(c1)N(C(=O)c1cc(N3CCCC3=O)ccc1)CCC2C(F)(F)F,393.15329,[M+H]+,60.0,val,Cc1cc2n(n1)C(C(F)(F)F)CCN2C(=O)c1cccc(N2CCCC2=O)c1 +478826,Cc1nn2c(c1)N(C(=O)c1cc(N3CCCC3=O)ccc1)CCC2C(F)(F)F,393.15329,[M+H]+,20.0,val,Cc1cc2n(n1)C(C(F)(F)F)CCN2C(=O)c1cccc(N2CCCC2=O)c1 +478827,Cc1nn2c(c1)N(C(=O)c1cc(N3CCCC3=O)ccc1)CCC2C(F)(F)F,393.15329,[M+H]+,45.0,val,Cc1cc2n(n1)C(C(F)(F)F)CCN2C(=O)c1cccc(N2CCCC2=O)c1 +478828,CC1CCCC(C)N1C(=O)c1nn2c(C(F)(F)F)cc(-c3ccco3)nc2c1,393.15329,[M+H]+,20.0,val,CC1CCCC(C)N1C(=O)c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1 +478829,CC1CCCC(C)N1C(=O)c1nn2c(C(F)(F)F)cc(-c3ccco3)nc2c1,393.15329,[M+H]+,20.0,val,CC1CCCC(C)N1C(=O)c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1 +478830,CC1CCCC(C)N1C(=O)c1nn2c(C(F)(F)F)cc(-c3ccco3)nc2c1,393.15329,[M+H]+,60.0,val,CC1CCCC(C)N1C(=O)c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1 +478831,CC1CCCC(C)N1C(=O)c1nn2c(C(F)(F)F)cc(-c3ccco3)nc2c1,393.15329,[M+H]+,30.0,val,CC1CCCC(C)N1C(=O)c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1 +478832,CC1CCCC(C)N1C(=O)c1nn2c(C(F)(F)F)cc(-c3ccco3)nc2c1,393.15329,[M+H]+,20.0,val,CC1CCCC(C)N1C(=O)c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1 +478833,CC1CCCC(C)N1C(=O)c1nn2c(C(F)(F)F)cc(-c3ccco3)nc2c1,393.15329,[M+H]+,60.0,val,CC1CCCC(C)N1C(=O)c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1 +478834,CC1CCCC(C)N1C(=O)c1nn2c(C(F)(F)F)cc(-c3ccco3)nc2c1,393.15329,[M+H]+,30.0,val,CC1CCCC(C)N1C(=O)c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1 +478835,CC1CCCC(C)N1C(=O)c1nn2c(C(F)(F)F)cc(-c3ccco3)nc2c1,393.15329,[M+H]+,20.0,val,CC1CCCC(C)N1C(=O)c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1 +478836,CN(c1ncccc1C(F)(F)F)C1CCCN(C(=O)Nc2c(F)cccc2F)C1,415.15518,[M+H]+,20.0,val,CN(c1ncccc1C(F)(F)F)C1CCCN(C(=O)Nc2c(F)cccc2F)C1 +478837,CN(c1ncccc1C(F)(F)F)C1CCCN(C(=O)Nc2c(F)cccc2F)C1,415.15518,[M+H]+,20.0,val,CN(c1ncccc1C(F)(F)F)C1CCCN(C(=O)Nc2c(F)cccc2F)C1 +478838,CN(c1ncccc1C(F)(F)F)C1CCCN(C(=O)Nc2c(F)cccc2F)C1,415.15518,[M+H]+,15.0,val,CN(c1ncccc1C(F)(F)F)C1CCCN(C(=O)Nc2c(F)cccc2F)C1 +478839,CN(c1ncccc1C(F)(F)F)C1CCCN(C(=O)Nc2c(F)cccc2F)C1,415.15518,[M+H]+,60.0,val,CN(c1ncccc1C(F)(F)F)C1CCCN(C(=O)Nc2c(F)cccc2F)C1 +478840,CN(c1ncccc1C(F)(F)F)C1CCCN(C(=O)Nc2c(F)cccc2F)C1,415.15518,[M+H]+,30.0,val,CN(c1ncccc1C(F)(F)F)C1CCCN(C(=O)Nc2c(F)cccc2F)C1 +478841,CN(c1ncccc1C(F)(F)F)C1CCCN(C(=O)Nc2c(F)cccc2F)C1,415.15518,[M+H]+,20.0,val,CN(c1ncccc1C(F)(F)F)C1CCCN(C(=O)Nc2c(F)cccc2F)C1 +478842,CN(c1ncccc1C(F)(F)F)C1CCCN(C(=O)Nc2c(F)cccc2F)C1,415.15518,[M+H]+,20.0,val,CN(c1ncccc1C(F)(F)F)C1CCCN(C(=O)Nc2c(F)cccc2F)C1 +478843,CN(c1ncccc1C(F)(F)F)C1CCCN(C(=O)Nc2c(F)cccc2F)C1,415.15518,[M+H]+,60.0,val,CN(c1ncccc1C(F)(F)F)C1CCCN(C(=O)Nc2c(F)cccc2F)C1 +478844,O=C(Cc1cc(F)ccc1)N[C@H]1CCC(=O)N[C@@H]1c1ccccc1,325.13578,[M-H]-,20.0,val,O=C(Cc1cccc(F)c1)N[C@H]1CCC(=O)N[C@@H]1c1ccccc1 +478845,O=C(Cc1cc(F)ccc1)N[C@H]1CCC(=O)N[C@@H]1c1ccccc1,325.13578,[M-H]-,20.0,val,O=C(Cc1cccc(F)c1)N[C@H]1CCC(=O)N[C@@H]1c1ccccc1 +478846,O=C(Cc1cc(F)ccc1)N[C@H]1CCC(=O)N[C@@H]1c1ccccc1,325.13578,[M-H]-,60.0,val,O=C(Cc1cccc(F)c1)N[C@H]1CCC(=O)N[C@@H]1c1ccccc1 +478847,O=C(Cc1cc(F)ccc1)N[C@H]1CCC(=O)N[C@@H]1c1ccccc1,325.13578,[M-H]-,30.0,val,O=C(Cc1cccc(F)c1)N[C@H]1CCC(=O)N[C@@H]1c1ccccc1 +478848,O=C(Cc1cc(F)ccc1)N[C@H]1CCC(=O)N[C@@H]1c1ccccc1,325.13578,[M-H]-,20.0,val,O=C(Cc1cccc(F)c1)N[C@H]1CCC(=O)N[C@@H]1c1ccccc1 +478849,O=C(Cc1cc(F)ccc1)N[C@H]1CCC(=O)N[C@@H]1c1ccccc1,325.13578,[M-H]-,60.0,val,O=C(Cc1cccc(F)c1)N[C@H]1CCC(=O)N[C@@H]1c1ccccc1 +478850,O=C(Cc1cc(F)ccc1)N[C@H]1CCC(=O)N[C@@H]1c1ccccc1,325.13578,[M-H]-,20.0,val,O=C(Cc1cccc(F)c1)N[C@H]1CCC(=O)N[C@@H]1c1ccccc1 +478851,O=C(Cc1cc(F)ccc1)N[C@H]1CCC(=O)N[C@@H]1c1ccccc1,361.11246,[M+Cl]-,20.0,val,O=C(Cc1cccc(F)c1)N[C@H]1CCC(=O)N[C@@H]1c1ccccc1 +478852,O=C(Cc1cc(F)ccc1)N[C@H]1CCC(=O)N[C@@H]1c1ccccc1,361.11246,[M+Cl]-,60.0,val,O=C(Cc1cccc(F)c1)N[C@H]1CCC(=O)N[C@@H]1c1ccccc1 +478853,O=C(Cc1cc(F)ccc1)N[C@H]1CCC(=O)N[C@@H]1c1ccccc1,361.11246,[M+Cl]-,15.0,val,O=C(Cc1cccc(F)c1)N[C@H]1CCC(=O)N[C@@H]1c1ccccc1 +478854,O=C(Cc1cc(F)ccc1)N[C@H]1CCC(=O)N[C@@H]1c1ccccc1,361.11246,[M+Cl]-,20.0,val,O=C(Cc1cccc(F)c1)N[C@H]1CCC(=O)N[C@@H]1c1ccccc1 +478855,O=C(Cc1cc(F)ccc1)N[C@H]1CCC(=O)N[C@@H]1c1ccccc1,371.14126,[M+FA]-,20.0,val,O=C(Cc1cccc(F)c1)N[C@H]1CCC(=O)N[C@@H]1c1ccccc1 +478856,O=C(Cc1cc(F)ccc1)N[C@H]1CCC(=O)N[C@@H]1c1ccccc1,371.14126,[M+FA]-,20.0,val,O=C(Cc1cccc(F)c1)N[C@H]1CCC(=O)N[C@@H]1c1ccccc1 +478857,O=C(Cc1cc(F)ccc1)N[C@H]1CCC(=O)N[C@@H]1c1ccccc1,371.14126,[M+FA]-,60.0,val,O=C(Cc1cccc(F)c1)N[C@H]1CCC(=O)N[C@@H]1c1ccccc1 +478858,O=C(Cc1cc(F)ccc1)N[C@H]1CCC(=O)N[C@@H]1c1ccccc1,371.14126,[M+FA]-,15.0,val,O=C(Cc1cccc(F)c1)N[C@H]1CCC(=O)N[C@@H]1c1ccccc1 +478859,O=C(Cc1cc(F)ccc1)N[C@H]1CCC(=O)N[C@@H]1c1ccccc1,371.14126,[M+FA]-,20.0,val,O=C(Cc1cccc(F)c1)N[C@H]1CCC(=O)N[C@@H]1c1ccccc1 +478860,CC(=O)Nc1c2CCCN(C(=O)Cc3cc(F)ccc3)c2ccc1,325.13578,[M-H]-,20.0,val,CC(=O)Nc1cccc2c1CCCN2C(=O)Cc1cccc(F)c1 +478861,CC(=O)Nc1c2CCCN(C(=O)Cc3cc(F)ccc3)c2ccc1,325.13578,[M-H]-,20.0,val,CC(=O)Nc1cccc2c1CCCN2C(=O)Cc1cccc(F)c1 +478862,CC(=O)Nc1c2CCCN(C(=O)Cc3cc(F)ccc3)c2ccc1,325.13578,[M-H]-,60.0,val,CC(=O)Nc1cccc2c1CCCN2C(=O)Cc1cccc(F)c1 +478863,CC(=O)Nc1c2CCCN(C(=O)Cc3cc(F)ccc3)c2ccc1,325.13578,[M-H]-,30.0,val,CC(=O)Nc1cccc2c1CCCN2C(=O)Cc1cccc(F)c1 +478864,CC(=O)Nc1c2CCCN(C(=O)Cc3cc(F)ccc3)c2ccc1,325.13578,[M-H]-,20.0,val,CC(=O)Nc1cccc2c1CCCN2C(=O)Cc1cccc(F)c1 +478865,CC(=O)Nc1c2CCCN(C(=O)Cc3cc(F)ccc3)c2ccc1,325.13578,[M-H]-,60.0,val,CC(=O)Nc1cccc2c1CCCN2C(=O)Cc1cccc(F)c1 +478866,CC(=O)Nc1c2CCCN(C(=O)Cc3cc(F)ccc3)c2ccc1,325.13578,[M-H]-,20.0,val,CC(=O)Nc1cccc2c1CCCN2C(=O)Cc1cccc(F)c1 +478867,CC(=O)Nc1c2CCCN(C(=O)Cc3cc(F)ccc3)c2ccc1,327.15033,[M+H]+,20.0,val,CC(=O)Nc1cccc2c1CCCN2C(=O)Cc1cccc(F)c1 +478868,CC(=O)Nc1c2CCCN(C(=O)Cc3cc(F)ccc3)c2ccc1,327.15033,[M+H]+,20.0,val,CC(=O)Nc1cccc2c1CCCN2C(=O)Cc1cccc(F)c1 +478869,CC(=O)Nc1c2CCCN(C(=O)Cc3cc(F)ccc3)c2ccc1,327.15033,[M+H]+,60.0,val,CC(=O)Nc1cccc2c1CCCN2C(=O)Cc1cccc(F)c1 +478870,CC(=O)Nc1c2CCCN(C(=O)Cc3cc(F)ccc3)c2ccc1,327.15033,[M+H]+,20.0,val,CC(=O)Nc1cccc2c1CCCN2C(=O)Cc1cccc(F)c1 +478871,CC(=O)Nc1c2CCCN(C(=O)Cc3cc(F)ccc3)c2ccc1,327.15033,[M+H]+,45.0,val,CC(=O)Nc1cccc2c1CCCN2C(=O)Cc1cccc(F)c1 +478872,CC(=O)Nc1c2CCCN(C(=O)Cc3cc(F)ccc3)c2ccc1,327.15033,[M+H]+,60.0,val,CC(=O)Nc1cccc2c1CCCN2C(=O)Cc1cccc(F)c1 +478873,CC(=O)Nc1c2CCCN(C(=O)Cc3cc(F)ccc3)c2ccc1,327.15033,[M+H]+,20.0,val,CC(=O)Nc1cccc2c1CCCN2C(=O)Cc1cccc(F)c1 +478874,CC(=O)Nc1c2CCCN(C(=O)Cc3cc(F)ccc3)c2ccc1,327.15033,[M+H]+,45.0,val,CC(=O)Nc1cccc2c1CCCN2C(=O)Cc1cccc(F)c1 +478875,O=C(Cc1cc(F)ccc1)N[C@H]1CCC(=O)N[C@@H]1c1ccccc1,327.15033,[M+H]+,20.0,val,O=C(Cc1cccc(F)c1)N[C@H]1CCC(=O)N[C@@H]1c1ccccc1 +478876,O=C(Cc1cc(F)ccc1)N[C@H]1CCC(=O)N[C@@H]1c1ccccc1,327.15033,[M+H]+,20.0,val,O=C(Cc1cccc(F)c1)N[C@H]1CCC(=O)N[C@@H]1c1ccccc1 +478877,O=C(Cc1cc(F)ccc1)N[C@H]1CCC(=O)N[C@@H]1c1ccccc1,327.15033,[M+H]+,60.0,val,O=C(Cc1cccc(F)c1)N[C@H]1CCC(=O)N[C@@H]1c1ccccc1 +478878,O=C(Cc1cc(F)ccc1)N[C@H]1CCC(=O)N[C@@H]1c1ccccc1,327.15033,[M+H]+,15.0,val,O=C(Cc1cccc(F)c1)N[C@H]1CCC(=O)N[C@@H]1c1ccccc1 +478879,O=C(Cc1cc(F)ccc1)N[C@H]1CCC(=O)N[C@@H]1c1ccccc1,327.15033,[M+H]+,20.0,val,O=C(Cc1cccc(F)c1)N[C@H]1CCC(=O)N[C@@H]1c1ccccc1 +478880,COc1ccc2[nH]cc(CCNC(=O)Cc3ccc(F)cc3)c2c1,325.13578,[M-H]-,20.0,val,COc1ccc2[nH]cc(CCNC(=O)Cc3ccc(F)cc3)c2c1 +478881,COc1ccc2[nH]cc(CCNC(=O)Cc3ccc(F)cc3)c2c1,325.13578,[M-H]-,20.0,val,COc1ccc2[nH]cc(CCNC(=O)Cc3ccc(F)cc3)c2c1 +478882,COc1ccc2[nH]cc(CCNC(=O)Cc3ccc(F)cc3)c2c1,325.13578,[M-H]-,60.0,val,COc1ccc2[nH]cc(CCNC(=O)Cc3ccc(F)cc3)c2c1 +478883,COc1ccc2[nH]cc(CCNC(=O)Cc3ccc(F)cc3)c2c1,325.13578,[M-H]-,30.0,val,COc1ccc2[nH]cc(CCNC(=O)Cc3ccc(F)cc3)c2c1 +478884,COc1ccc2[nH]cc(CCNC(=O)Cc3ccc(F)cc3)c2c1,325.13578,[M-H]-,20.0,val,COc1ccc2[nH]cc(CCNC(=O)Cc3ccc(F)cc3)c2c1 +478885,COc1ccc2[nH]cc(CCNC(=O)Cc3ccc(F)cc3)c2c1,325.13578,[M-H]-,30.0,val,COc1ccc2[nH]cc(CCNC(=O)Cc3ccc(F)cc3)c2c1 +478886,COc1ccc2[nH]cc(CCNC(=O)Cc3ccc(F)cc3)c2c1,325.13578,[M-H]-,20.0,val,COc1ccc2[nH]cc(CCNC(=O)Cc3ccc(F)cc3)c2c1 +478887,COc1ccc2[nH]cc(CCNC(=O)Cc3ccc(F)cc3)c2c1,325.13578,[M-H]-,60.0,val,COc1ccc2[nH]cc(CCNC(=O)Cc3ccc(F)cc3)c2c1 +478888,COc1ccc2[nH]cc(CCNC(=O)Cc3ccc(F)cc3)c2c1,371.14126,[M+FA]-,20.0,val,COc1ccc2[nH]cc(CCNC(=O)Cc3ccc(F)cc3)c2c1 +478889,COc1ccc2[nH]cc(CCNC(=O)Cc3ccc(F)cc3)c2c1,371.14126,[M+FA]-,20.0,val,COc1ccc2[nH]cc(CCNC(=O)Cc3ccc(F)cc3)c2c1 +478890,COc1ccc2[nH]cc(CCNC(=O)Cc3ccc(F)cc3)c2c1,371.14126,[M+FA]-,60.0,val,COc1ccc2[nH]cc(CCNC(=O)Cc3ccc(F)cc3)c2c1 +478891,COc1ccc2[nH]cc(CCNC(=O)Cc3ccc(F)cc3)c2c1,371.14126,[M+FA]-,15.0,val,COc1ccc2[nH]cc(CCNC(=O)Cc3ccc(F)cc3)c2c1 +478892,COc1ccc2[nH]cc(CCNC(=O)Cc3ccc(F)cc3)c2c1,371.14126,[M+FA]-,20.0,val,COc1ccc2[nH]cc(CCNC(=O)Cc3ccc(F)cc3)c2c1 +478893,O=C(Nc1ccc(CC(=O)N2CCCC2)cc1)c1cccc(F)c1,325.13578,[M-H]-,20.0,val,O=C(Nc1ccc(CC(=O)N2CCCC2)cc1)c1cccc(F)c1 +478894,O=C(Nc1ccc(CC(=O)N2CCCC2)cc1)c1cccc(F)c1,325.13578,[M-H]-,20.0,val,O=C(Nc1ccc(CC(=O)N2CCCC2)cc1)c1cccc(F)c1 +478895,O=C(Nc1ccc(CC(=O)N2CCCC2)cc1)c1cccc(F)c1,325.13578,[M-H]-,45.0,val,O=C(Nc1ccc(CC(=O)N2CCCC2)cc1)c1cccc(F)c1 +478896,O=C(Nc1ccc(CC(=O)N2CCCC2)cc1)c1cccc(F)c1,325.13578,[M-H]-,60.0,val,O=C(Nc1ccc(CC(=O)N2CCCC2)cc1)c1cccc(F)c1 +478897,O=C(Nc1ccc(CC(=O)N2CCCC2)cc1)c1cccc(F)c1,325.13578,[M-H]-,20.0,val,O=C(Nc1ccc(CC(=O)N2CCCC2)cc1)c1cccc(F)c1 +478898,O=C(Nc1ccc(CC(=O)N2CCCC2)cc1)c1cccc(F)c1,325.13578,[M-H]-,20.0,val,O=C(Nc1ccc(CC(=O)N2CCCC2)cc1)c1cccc(F)c1 +478899,O=C(Nc1ccc(CC(=O)N2CCCC2)cc1)c1cccc(F)c1,325.13578,[M-H]-,45.0,val,O=C(Nc1ccc(CC(=O)N2CCCC2)cc1)c1cccc(F)c1 +478900,O=C(Nc1ccc(CC(=O)N2CCCC2)cc1)c1cccc(F)c1,325.13578,[M-H]-,60.0,val,O=C(Nc1ccc(CC(=O)N2CCCC2)cc1)c1cccc(F)c1 +478901,O=C(Nc1ccc(CC(=O)N2CCCC2)cc1)c1cccc(F)c1,361.11246,[M+Cl]-,20.0,val,O=C(Nc1ccc(CC(=O)N2CCCC2)cc1)c1cccc(F)c1 +478902,O=C(Nc1ccc(CC(=O)N2CCCC2)cc1)c1cccc(F)c1,361.11246,[M+Cl]-,20.0,val,O=C(Nc1ccc(CC(=O)N2CCCC2)cc1)c1cccc(F)c1 +478903,O=C(Nc1ccc(CC(=O)N2CCCC2)cc1)c1cccc(F)c1,361.11246,[M+Cl]-,15.0,val,O=C(Nc1ccc(CC(=O)N2CCCC2)cc1)c1cccc(F)c1 +478904,O=C(Nc1ccc(CC(=O)N2CCCC2)cc1)c1cccc(F)c1,361.11246,[M+Cl]-,20.0,val,O=C(Nc1ccc(CC(=O)N2CCCC2)cc1)c1cccc(F)c1 +478905,O=C(Nc1ccc(CC(=O)N2CCCC2)cc1)c1cccc(F)c1,371.14126,[M+FA]-,20.0,val,O=C(Nc1ccc(CC(=O)N2CCCC2)cc1)c1cccc(F)c1 +478906,O=C(Nc1ccc(CC(=O)N2CCCC2)cc1)c1cccc(F)c1,371.14126,[M+FA]-,20.0,val,O=C(Nc1ccc(CC(=O)N2CCCC2)cc1)c1cccc(F)c1 +478907,O=C(Nc1ccc(CC(=O)N2CCCC2)cc1)c1cccc(F)c1,371.14126,[M+FA]-,60.0,val,O=C(Nc1ccc(CC(=O)N2CCCC2)cc1)c1cccc(F)c1 +478908,O=C(Nc1ccc(CC(=O)N2CCCC2)cc1)c1cccc(F)c1,371.14126,[M+FA]-,30.0,val,O=C(Nc1ccc(CC(=O)N2CCCC2)cc1)c1cccc(F)c1 +478909,O=C(Nc1ccc(CC(=O)N2CCCC2)cc1)c1cccc(F)c1,371.14126,[M+FA]-,20.0,val,O=C(Nc1ccc(CC(=O)N2CCCC2)cc1)c1cccc(F)c1 +478910,O=C(CCc1ccccc1)NC1CC(=O)N(c2ccc(F)cc2)C1,325.13578,[M-H]-,20.0,val,O=C(CCc1ccccc1)NC1CC(=O)N(c2ccc(F)cc2)C1 +478911,O=C(CCc1ccccc1)NC1CC(=O)N(c2ccc(F)cc2)C1,325.13578,[M-H]-,20.0,val,O=C(CCc1ccccc1)NC1CC(=O)N(c2ccc(F)cc2)C1 +478912,O=C(CCc1ccccc1)NC1CC(=O)N(c2ccc(F)cc2)C1,325.13578,[M-H]-,60.0,val,O=C(CCc1ccccc1)NC1CC(=O)N(c2ccc(F)cc2)C1 +478913,O=C(CCc1ccccc1)NC1CC(=O)N(c2ccc(F)cc2)C1,325.13578,[M-H]-,30.0,val,O=C(CCc1ccccc1)NC1CC(=O)N(c2ccc(F)cc2)C1 +478914,O=C(CCc1ccccc1)NC1CC(=O)N(c2ccc(F)cc2)C1,325.13578,[M-H]-,20.0,val,O=C(CCc1ccccc1)NC1CC(=O)N(c2ccc(F)cc2)C1 +478915,O=C(CCc1ccccc1)NC1CC(=O)N(c2ccc(F)cc2)C1,325.13578,[M-H]-,30.0,val,O=C(CCc1ccccc1)NC1CC(=O)N(c2ccc(F)cc2)C1 +478916,O=C(CCc1ccccc1)NC1CC(=O)N(c2ccc(F)cc2)C1,325.13578,[M-H]-,20.0,val,O=C(CCc1ccccc1)NC1CC(=O)N(c2ccc(F)cc2)C1 +478917,O=C(CCc1ccccc1)NC1CC(=O)N(c2ccc(F)cc2)C1,325.13578,[M-H]-,60.0,val,O=C(CCc1ccccc1)NC1CC(=O)N(c2ccc(F)cc2)C1 +478918,O=C(CCc1ccccc1)NC1CC(=O)N(c2ccc(F)cc2)C1,361.11246,[M+Cl]-,20.0,val,O=C(CCc1ccccc1)NC1CC(=O)N(c2ccc(F)cc2)C1 +478919,O=C(CCc1ccccc1)NC1CC(=O)N(c2ccc(F)cc2)C1,361.11246,[M+Cl]-,15.0,val,O=C(CCc1ccccc1)NC1CC(=O)N(c2ccc(F)cc2)C1 +478920,O=C(CCc1ccccc1)NC1CC(=O)N(c2ccc(F)cc2)C1,371.14126,[M+FA]-,20.0,val,O=C(CCc1ccccc1)NC1CC(=O)N(c2ccc(F)cc2)C1 +478921,O=C(CCc1ccccc1)NC1CC(=O)N(c2ccc(F)cc2)C1,371.14126,[M+FA]-,20.0,val,O=C(CCc1ccccc1)NC1CC(=O)N(c2ccc(F)cc2)C1 +478922,O=C(CCc1ccccc1)NC1CC(=O)N(c2ccc(F)cc2)C1,371.14126,[M+FA]-,60.0,val,O=C(CCc1ccccc1)NC1CC(=O)N(c2ccc(F)cc2)C1 +478923,O=C(CCc1ccccc1)NC1CC(=O)N(c2ccc(F)cc2)C1,371.14126,[M+FA]-,15.0,val,O=C(CCc1ccccc1)NC1CC(=O)N(c2ccc(F)cc2)C1 +478924,O=C(CCc1ccccc1)NC1CC(=O)N(c2ccc(F)cc2)C1,371.14126,[M+FA]-,20.0,val,O=C(CCc1ccccc1)NC1CC(=O)N(c2ccc(F)cc2)C1 +478925,O=C(CCc1ccccc1)NC1CC(=O)N(c2ccc(F)cc2)C1,371.14126,[M+FA]-,15.0,val,O=C(CCc1ccccc1)NC1CC(=O)N(c2ccc(F)cc2)C1 +478926,O=C(CCc1ccccc1)NC1CC(=O)N(c2ccc(F)cc2)C1,371.14126,[M+FA]-,20.0,val,O=C(CCc1ccccc1)NC1CC(=O)N(c2ccc(F)cc2)C1 +478927,O=C(CCc1ccccc1)NC1CC(=O)N(c2ccc(F)cc2)C1,371.14126,[M+FA]-,60.0,val,O=C(CCc1ccccc1)NC1CC(=O)N(c2ccc(F)cc2)C1 +478928,CC(C)c1ccc(NC2CC(=O)N(c3ccc(F)cc3)C2=O)cc1,325.13578,[M-H]-,20.0,val,CC(C)c1ccc(NC2CC(=O)N(c3ccc(F)cc3)C2=O)cc1 +478929,CC(C)c1ccc(NC2CC(=O)N(c3ccc(F)cc3)C2=O)cc1,325.13578,[M-H]-,20.0,val,CC(C)c1ccc(NC2CC(=O)N(c3ccc(F)cc3)C2=O)cc1 +478930,CC(C)c1ccc(NC2CC(=O)N(c3ccc(F)cc3)C2=O)cc1,325.13578,[M-H]-,60.0,val,CC(C)c1ccc(NC2CC(=O)N(c3ccc(F)cc3)C2=O)cc1 +478931,CC(C)c1ccc(NC2CC(=O)N(c3ccc(F)cc3)C2=O)cc1,325.13578,[M-H]-,30.0,val,CC(C)c1ccc(NC2CC(=O)N(c3ccc(F)cc3)C2=O)cc1 +478932,CC(C)c1ccc(NC2CC(=O)N(c3ccc(F)cc3)C2=O)cc1,325.13578,[M-H]-,20.0,val,CC(C)c1ccc(NC2CC(=O)N(c3ccc(F)cc3)C2=O)cc1 +478933,O=C(Cc1ccc(F)cc1)Nc1ccc(N2CCCCC2=O)cc1,325.13578,[M-H]-,20.0,val,O=C(Cc1ccc(F)cc1)Nc1ccc(N2CCCCC2=O)cc1 +478934,O=C(Cc1ccc(F)cc1)Nc1ccc(N2CCCCC2=O)cc1,325.13578,[M-H]-,20.0,val,O=C(Cc1ccc(F)cc1)Nc1ccc(N2CCCCC2=O)cc1 +478935,O=C(Cc1ccc(F)cc1)Nc1ccc(N2CCCCC2=O)cc1,325.13578,[M-H]-,60.0,val,O=C(Cc1ccc(F)cc1)Nc1ccc(N2CCCCC2=O)cc1 +478936,O=C(Cc1ccc(F)cc1)Nc1ccc(N2CCCCC2=O)cc1,325.13578,[M-H]-,30.0,val,O=C(Cc1ccc(F)cc1)Nc1ccc(N2CCCCC2=O)cc1 +478937,O=C(Cc1ccc(F)cc1)Nc1ccc(N2CCCCC2=O)cc1,325.13578,[M-H]-,20.0,val,O=C(Cc1ccc(F)cc1)Nc1ccc(N2CCCCC2=O)cc1 +478938,O=C(Cc1ccc(F)cc1)Nc1ccc(N2CCCCC2=O)cc1,371.14126,[M+FA]-,20.0,val,O=C(Cc1ccc(F)cc1)Nc1ccc(N2CCCCC2=O)cc1 +478939,O=C(Cc1ccc(F)cc1)Nc1ccc(N2CCCCC2=O)cc1,371.14126,[M+FA]-,20.0,val,O=C(Cc1ccc(F)cc1)Nc1ccc(N2CCCCC2=O)cc1 +478940,O=C(Cc1ccc(F)cc1)Nc1ccc(N2CCCCC2=O)cc1,371.14126,[M+FA]-,60.0,val,O=C(Cc1ccc(F)cc1)Nc1ccc(N2CCCCC2=O)cc1 +478941,O=C(Cc1ccc(F)cc1)Nc1ccc(N2CCCCC2=O)cc1,371.14126,[M+FA]-,15.0,val,O=C(Cc1ccc(F)cc1)Nc1ccc(N2CCCCC2=O)cc1 +478942,O=C(Cc1ccc(F)cc1)Nc1ccc(N2CCCCC2=O)cc1,371.14126,[M+FA]-,20.0,val,O=C(Cc1ccc(F)cc1)Nc1ccc(N2CCCCC2=O)cc1 +478943,Cc1ccc(NC(=O)Cc2ccc(F)cc2)cc1N1CCCC1=O,325.13578,[M-H]-,20.0,val,Cc1ccc(NC(=O)Cc2ccc(F)cc2)cc1N1CCCC1=O +478944,Cc1ccc(NC(=O)Cc2ccc(F)cc2)cc1N1CCCC1=O,325.13578,[M-H]-,20.0,val,Cc1ccc(NC(=O)Cc2ccc(F)cc2)cc1N1CCCC1=O +478945,Cc1ccc(NC(=O)Cc2ccc(F)cc2)cc1N1CCCC1=O,325.13578,[M-H]-,60.0,val,Cc1ccc(NC(=O)Cc2ccc(F)cc2)cc1N1CCCC1=O +478946,Cc1ccc(NC(=O)Cc2ccc(F)cc2)cc1N1CCCC1=O,325.13578,[M-H]-,30.0,val,Cc1ccc(NC(=O)Cc2ccc(F)cc2)cc1N1CCCC1=O +478947,Cc1ccc(NC(=O)Cc2ccc(F)cc2)cc1N1CCCC1=O,325.13578,[M-H]-,20.0,val,Cc1ccc(NC(=O)Cc2ccc(F)cc2)cc1N1CCCC1=O +478948,Cc1ccc(NC(=O)Cc2ccc(F)cc2)cc1N1CCCC1=O,325.13578,[M-H]-,20.0,val,Cc1ccc(NC(=O)Cc2ccc(F)cc2)cc1N1CCCC1=O +478949,Cc1ccc(NC(=O)Cc2ccc(F)cc2)cc1N1CCCC1=O,325.13578,[M-H]-,30.0,val,Cc1ccc(NC(=O)Cc2ccc(F)cc2)cc1N1CCCC1=O +478950,Cc1ccc(NC(=O)Cc2ccc(F)cc2)cc1N1CCCC1=O,325.13578,[M-H]-,60.0,val,Cc1ccc(NC(=O)Cc2ccc(F)cc2)cc1N1CCCC1=O +478951,Cc1ccc(NC(=O)Cc2ccc(F)cc2)cc1N1CCCC1=O,371.14126,[M+FA]-,20.0,val,Cc1ccc(NC(=O)Cc2ccc(F)cc2)cc1N1CCCC1=O +478952,Cc1ccc(NC(=O)Cc2ccc(F)cc2)cc1N1CCCC1=O,371.14126,[M+FA]-,20.0,val,Cc1ccc(NC(=O)Cc2ccc(F)cc2)cc1N1CCCC1=O +478953,Cc1ccc(NC(=O)Cc2ccc(F)cc2)cc1N1CCCC1=O,371.14126,[M+FA]-,60.0,val,Cc1ccc(NC(=O)Cc2ccc(F)cc2)cc1N1CCCC1=O +478954,Cc1ccc(NC(=O)Cc2ccc(F)cc2)cc1N1CCCC1=O,371.14126,[M+FA]-,15.0,val,Cc1ccc(NC(=O)Cc2ccc(F)cc2)cc1N1CCCC1=O +478955,Cc1ccc(NC(=O)Cc2ccc(F)cc2)cc1N1CCCC1=O,371.14126,[M+FA]-,20.0,val,Cc1ccc(NC(=O)Cc2ccc(F)cc2)cc1N1CCCC1=O +478956,Cc1ccc(NC(=O)Cc2ccc(F)cc2)cc1N1CCCC1=O,371.14126,[M+FA]-,15.0,val,Cc1ccc(NC(=O)Cc2ccc(F)cc2)cc1N1CCCC1=O +478957,Cc1ccc(NC(=O)Cc2ccc(F)cc2)cc1N1CCCC1=O,371.14126,[M+FA]-,20.0,val,Cc1ccc(NC(=O)Cc2ccc(F)cc2)cc1N1CCCC1=O +478958,Cc1ccc(NC(=O)Cc2ccc(F)cc2)cc1N1CCCC1=O,371.14126,[M+FA]-,60.0,val,Cc1ccc(NC(=O)Cc2ccc(F)cc2)cc1N1CCCC1=O +478959,Cc1ccc(NC(=O)Cc2ccc(F)cc2)cc1N1CCCC1=O,327.15033,[M+H]+,20.0,val,Cc1ccc(NC(=O)Cc2ccc(F)cc2)cc1N1CCCC1=O +478960,Cc1ccc(NC(=O)Cc2ccc(F)cc2)cc1N1CCCC1=O,327.15033,[M+H]+,20.0,val,Cc1ccc(NC(=O)Cc2ccc(F)cc2)cc1N1CCCC1=O +478961,Cc1ccc(NC(=O)Cc2ccc(F)cc2)cc1N1CCCC1=O,327.15033,[M+H]+,45.0,val,Cc1ccc(NC(=O)Cc2ccc(F)cc2)cc1N1CCCC1=O +478962,Cc1ccc(NC(=O)Cc2ccc(F)cc2)cc1N1CCCC1=O,327.15033,[M+H]+,60.0,val,Cc1ccc(NC(=O)Cc2ccc(F)cc2)cc1N1CCCC1=O +478963,Cc1ccc(NC(=O)Cc2ccc(F)cc2)cc1N1CCCC1=O,327.15033,[M+H]+,20.0,val,Cc1ccc(NC(=O)Cc2ccc(F)cc2)cc1N1CCCC1=O +478964,Cc1ccc(NC(=O)Cc2ccc(F)cc2)cc1N1CCCC1=O,327.15033,[M+H]+,60.0,val,Cc1ccc(NC(=O)Cc2ccc(F)cc2)cc1N1CCCC1=O +478965,Cc1ccc(NC(=O)Cc2ccc(F)cc2)cc1N1CCCC1=O,327.15033,[M+H]+,45.0,val,Cc1ccc(NC(=O)Cc2ccc(F)cc2)cc1N1CCCC1=O +478966,Cc1ccc(NC(=O)Cc2ccc(F)cc2)cc1N1CCCC1=O,327.15033,[M+H]+,20.0,val,Cc1ccc(NC(=O)Cc2ccc(F)cc2)cc1N1CCCC1=O +478967,COc1ccc2[nH]cc(CCNC(=O)Cc3ccc(F)cc3)c2c1,327.15033,[M+H]+,20.0,val,COc1ccc2[nH]cc(CCNC(=O)Cc3ccc(F)cc3)c2c1 +478968,COc1ccc2[nH]cc(CCNC(=O)Cc3ccc(F)cc3)c2c1,327.15033,[M+H]+,20.0,val,COc1ccc2[nH]cc(CCNC(=O)Cc3ccc(F)cc3)c2c1 +478969,COc1ccc2[nH]cc(CCNC(=O)Cc3ccc(F)cc3)c2c1,327.15033,[M+H]+,60.0,val,COc1ccc2[nH]cc(CCNC(=O)Cc3ccc(F)cc3)c2c1 +478970,COc1ccc2[nH]cc(CCNC(=O)Cc3ccc(F)cc3)c2c1,327.15033,[M+H]+,30.0,val,COc1ccc2[nH]cc(CCNC(=O)Cc3ccc(F)cc3)c2c1 +478971,COc1ccc2[nH]cc(CCNC(=O)Cc3ccc(F)cc3)c2c1,327.15033,[M+H]+,20.0,val,COc1ccc2[nH]cc(CCNC(=O)Cc3ccc(F)cc3)c2c1 +478972,COc1ccc2[nH]cc(CCNC(=O)Cc3ccc(F)cc3)c2c1,327.15033,[M+H]+,30.0,val,COc1ccc2[nH]cc(CCNC(=O)Cc3ccc(F)cc3)c2c1 +478973,COc1ccc2[nH]cc(CCNC(=O)Cc3ccc(F)cc3)c2c1,327.15033,[M+H]+,60.0,val,COc1ccc2[nH]cc(CCNC(=O)Cc3ccc(F)cc3)c2c1 +478974,COc1ccc2[nH]cc(CCNC(=O)Cc3ccc(F)cc3)c2c1,327.15033,[M+H]+,20.0,val,COc1ccc2[nH]cc(CCNC(=O)Cc3ccc(F)cc3)c2c1 +478975,O=C(Nc1ccc(CC(=O)N2CCCC2)cc1)c1cccc(F)c1,327.15033,[M+H]+,20.0,val,O=C(Nc1ccc(CC(=O)N2CCCC2)cc1)c1cccc(F)c1 +478976,O=C(Nc1ccc(CC(=O)N2CCCC2)cc1)c1cccc(F)c1,327.15033,[M+H]+,20.0,val,O=C(Nc1ccc(CC(=O)N2CCCC2)cc1)c1cccc(F)c1 +478977,O=C(Nc1ccc(CC(=O)N2CCCC2)cc1)c1cccc(F)c1,327.15033,[M+H]+,45.0,val,O=C(Nc1ccc(CC(=O)N2CCCC2)cc1)c1cccc(F)c1 +478978,O=C(Nc1ccc(CC(=O)N2CCCC2)cc1)c1cccc(F)c1,327.15033,[M+H]+,60.0,val,O=C(Nc1ccc(CC(=O)N2CCCC2)cc1)c1cccc(F)c1 +478979,O=C(Nc1ccc(CC(=O)N2CCCC2)cc1)c1cccc(F)c1,327.15033,[M+H]+,20.0,val,O=C(Nc1ccc(CC(=O)N2CCCC2)cc1)c1cccc(F)c1 +478980,O=C(Nc1ccc(CC(=O)N2CCCC2)cc1)c1cccc(F)c1,327.15033,[M+H]+,45.0,val,O=C(Nc1ccc(CC(=O)N2CCCC2)cc1)c1cccc(F)c1 +478981,O=C(Nc1ccc(CC(=O)N2CCCC2)cc1)c1cccc(F)c1,327.15033,[M+H]+,60.0,val,O=C(Nc1ccc(CC(=O)N2CCCC2)cc1)c1cccc(F)c1 +478982,O=C(Nc1ccc(CC(=O)N2CCCC2)cc1)c1cccc(F)c1,327.15033,[M+H]+,20.0,val,O=C(Nc1ccc(CC(=O)N2CCCC2)cc1)c1cccc(F)c1 +478983,CC(C)c1ccc(NC2CC(=O)N(c3ccc(F)cc3)C2=O)cc1,327.15033,[M+H]+,20.0,val,CC(C)c1ccc(NC2CC(=O)N(c3ccc(F)cc3)C2=O)cc1 +478984,CC(C)c1ccc(NC2CC(=O)N(c3ccc(F)cc3)C2=O)cc1,327.15033,[M+H]+,20.0,val,CC(C)c1ccc(NC2CC(=O)N(c3ccc(F)cc3)C2=O)cc1 +478985,CC(C)c1ccc(NC2CC(=O)N(c3ccc(F)cc3)C2=O)cc1,327.15033,[M+H]+,60.0,val,CC(C)c1ccc(NC2CC(=O)N(c3ccc(F)cc3)C2=O)cc1 +478986,CC(C)c1ccc(NC2CC(=O)N(c3ccc(F)cc3)C2=O)cc1,327.15033,[M+H]+,30.0,val,CC(C)c1ccc(NC2CC(=O)N(c3ccc(F)cc3)C2=O)cc1 +478987,CC(C)c1ccc(NC2CC(=O)N(c3ccc(F)cc3)C2=O)cc1,327.15033,[M+H]+,20.0,val,CC(C)c1ccc(NC2CC(=O)N(c3ccc(F)cc3)C2=O)cc1 +478988,O=C(CCc1ccccc1)NC1CC(=O)N(c2ccc(F)cc2)C1,327.15033,[M+H]+,20.0,val,O=C(CCc1ccccc1)NC1CC(=O)N(c2ccc(F)cc2)C1 +478989,O=C(CCc1ccccc1)NC1CC(=O)N(c2ccc(F)cc2)C1,327.15033,[M+H]+,20.0,val,O=C(CCc1ccccc1)NC1CC(=O)N(c2ccc(F)cc2)C1 +478990,O=C(CCc1ccccc1)NC1CC(=O)N(c2ccc(F)cc2)C1,327.15033,[M+H]+,60.0,val,O=C(CCc1ccccc1)NC1CC(=O)N(c2ccc(F)cc2)C1 +478991,O=C(CCc1ccccc1)NC1CC(=O)N(c2ccc(F)cc2)C1,327.15033,[M+H]+,30.0,val,O=C(CCc1ccccc1)NC1CC(=O)N(c2ccc(F)cc2)C1 +478992,O=C(CCc1ccccc1)NC1CC(=O)N(c2ccc(F)cc2)C1,327.15033,[M+H]+,20.0,val,O=C(CCc1ccccc1)NC1CC(=O)N(c2ccc(F)cc2)C1 +478993,O=C(CCc1ccccc1)NC1CC(=O)N(c2ccc(F)cc2)C1,327.15033,[M+H]+,30.0,val,O=C(CCc1ccccc1)NC1CC(=O)N(c2ccc(F)cc2)C1 +478994,O=C(CCc1ccccc1)NC1CC(=O)N(c2ccc(F)cc2)C1,327.15033,[M+H]+,60.0,val,O=C(CCc1ccccc1)NC1CC(=O)N(c2ccc(F)cc2)C1 +478995,O=C(CCc1ccccc1)NC1CC(=O)N(c2ccc(F)cc2)C1,327.15033,[M+H]+,20.0,val,O=C(CCc1ccccc1)NC1CC(=O)N(c2ccc(F)cc2)C1 +478996,O=C(Cc1ccc(F)cc1)Nc1ccc(N2CCCCC2=O)cc1,327.15033,[M+H]+,20.0,val,O=C(Cc1ccc(F)cc1)Nc1ccc(N2CCCCC2=O)cc1 +478997,O=C(Cc1ccc(F)cc1)Nc1ccc(N2CCCCC2=O)cc1,327.15033,[M+H]+,20.0,val,O=C(Cc1ccc(F)cc1)Nc1ccc(N2CCCCC2=O)cc1 +478998,O=C(Cc1ccc(F)cc1)Nc1ccc(N2CCCCC2=O)cc1,327.15033,[M+H]+,60.0,val,O=C(Cc1ccc(F)cc1)Nc1ccc(N2CCCCC2=O)cc1 +478999,O=C(Cc1ccc(F)cc1)Nc1ccc(N2CCCCC2=O)cc1,327.15033,[M+H]+,20.0,val,O=C(Cc1ccc(F)cc1)Nc1ccc(N2CCCCC2=O)cc1 +479000,O=C(Cc1ccc(F)cc1)Nc1ccc(N2CCCCC2=O)cc1,327.15033,[M+H]+,60.0,val,O=C(Cc1ccc(F)cc1)Nc1ccc(N2CCCCC2=O)cc1 +479001,O=C(Cc1ccc(F)cc1)Nc1ccc(N2CCCCC2=O)cc1,327.15033,[M+H]+,20.0,val,O=C(Cc1ccc(F)cc1)Nc1ccc(N2CCCCC2=O)cc1 +479002,COc1cc2c(cc1OC)CN(Cc1ccc(C#N)cc1F)CC2,327.15033,[M+H]+,20.0,val,COc1cc2c(cc1OC)CN(Cc1ccc(C#N)cc1F)CC2 +479003,COc1cc2c(cc1OC)CN(Cc1ccc(C#N)cc1F)CC2,327.15033,[M+H]+,20.0,val,COc1cc2c(cc1OC)CN(Cc1ccc(C#N)cc1F)CC2 +479004,COc1cc2c(cc1OC)CN(Cc1ccc(C#N)cc1F)CC2,327.15033,[M+H]+,60.0,val,COc1cc2c(cc1OC)CN(Cc1ccc(C#N)cc1F)CC2 +479005,COc1cc2c(cc1OC)CN(Cc1ccc(C#N)cc1F)CC2,327.15033,[M+H]+,30.0,val,COc1cc2c(cc1OC)CN(Cc1ccc(C#N)cc1F)CC2 +479006,COc1cc2c(cc1OC)CN(Cc1ccc(C#N)cc1F)CC2,327.15033,[M+H]+,20.0,val,COc1cc2c(cc1OC)CN(Cc1ccc(C#N)cc1F)CC2 +479007,COc1cc2c(cc1OC)CN(Cc1ccc(C#N)cc1F)CC2,327.15033,[M+H]+,60.0,val,COc1cc2c(cc1OC)CN(Cc1ccc(C#N)cc1F)CC2 +479008,COc1cc2c(cc1OC)CN(Cc1ccc(C#N)cc1F)CC2,327.15033,[M+H]+,30.0,val,COc1cc2c(cc1OC)CN(Cc1ccc(C#N)cc1F)CC2 +479009,COc1cc2c(cc1OC)CN(Cc1ccc(C#N)cc1F)CC2,327.15033,[M+H]+,20.0,val,COc1cc2c(cc1OC)CN(Cc1ccc(C#N)cc1F)CC2 +479010,COC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)c1ccc(F)cc1,357.12561,[M-H]-,20.0,val,COC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)c1ccc(F)cc1 +479011,COC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)c1ccc(F)cc1,357.12561,[M-H]-,20.0,val,COC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)c1ccc(F)cc1 +479012,COC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)c1ccc(F)cc1,357.12561,[M-H]-,60.0,val,COC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)c1ccc(F)cc1 +479013,COC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)c1ccc(F)cc1,357.12561,[M-H]-,15.0,val,COC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)c1ccc(F)cc1 +479014,COC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)c1ccc(F)cc1,357.12561,[M-H]-,20.0,val,COC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)c1ccc(F)cc1 +479015,COC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)c1ccc(F)cc1,403.13109,[M+FA]-,20.0,val,COC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)c1ccc(F)cc1 +479016,COC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)c1ccc(F)cc1,403.13109,[M+FA]-,20.0,val,COC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)c1ccc(F)cc1 +479017,COC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)c1ccc(F)cc1,403.13109,[M+FA]-,60.0,val,COC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)c1ccc(F)cc1 +479018,COC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)c1ccc(F)cc1,403.13109,[M+FA]-,20.0,val,COC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)c1ccc(F)cc1 +479019,COC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)c1ccc(F)cc1,359.14016,[M+H]+,20.0,val,COC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)c1ccc(F)cc1 +479020,COC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)c1ccc(F)cc1,359.14016,[M+H]+,20.0,val,COC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)c1ccc(F)cc1 +479021,COC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)c1ccc(F)cc1,359.14016,[M+H]+,60.0,val,COC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)c1ccc(F)cc1 +479022,COC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)c1ccc(F)cc1,359.14016,[M+H]+,15.0,val,COC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)c1ccc(F)cc1 +479023,COC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)c1ccc(F)cc1,359.14016,[M+H]+,20.0,val,COC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)c1ccc(F)cc1 +479024,COc1ccc(NC(=O)COc2ccccc2F)cc1N1CCCC1=O,357.12561,[M-H]-,20.0,val,COc1ccc(NC(=O)COc2ccccc2F)cc1N1CCCC1=O +479025,COc1ccc(NC(=O)COc2ccccc2F)cc1N1CCCC1=O,357.12561,[M-H]-,20.0,val,COc1ccc(NC(=O)COc2ccccc2F)cc1N1CCCC1=O +479026,COc1ccc(NC(=O)COc2ccccc2F)cc1N1CCCC1=O,357.12561,[M-H]-,60.0,val,COc1ccc(NC(=O)COc2ccccc2F)cc1N1CCCC1=O +479027,COc1ccc(NC(=O)COc2ccccc2F)cc1N1CCCC1=O,357.12561,[M-H]-,30.0,val,COc1ccc(NC(=O)COc2ccccc2F)cc1N1CCCC1=O +479028,COc1ccc(NC(=O)COc2ccccc2F)cc1N1CCCC1=O,357.12561,[M-H]-,20.0,val,COc1ccc(NC(=O)COc2ccccc2F)cc1N1CCCC1=O +479029,COc1ccc(NC(=O)COc2ccccc2F)cc1N1CCCC1=O,359.14016,[M+H]+,20.0,val,COc1ccc(NC(=O)COc2ccccc2F)cc1N1CCCC1=O +479030,COc1ccc(NC(=O)COc2ccccc2F)cc1N1CCCC1=O,359.14016,[M+H]+,20.0,val,COc1ccc(NC(=O)COc2ccccc2F)cc1N1CCCC1=O +479031,COc1ccc(NC(=O)COc2ccccc2F)cc1N1CCCC1=O,359.14016,[M+H]+,45.0,val,COc1ccc(NC(=O)COc2ccccc2F)cc1N1CCCC1=O +479032,COc1ccc(NC(=O)COc2ccccc2F)cc1N1CCCC1=O,359.14016,[M+H]+,60.0,val,COc1ccc(NC(=O)COc2ccccc2F)cc1N1CCCC1=O +479033,COc1ccc(NC(=O)COc2ccccc2F)cc1N1CCCC1=O,359.14016,[M+H]+,20.0,val,COc1ccc(NC(=O)COc2ccccc2F)cc1N1CCCC1=O +479034,COc1ccc(NC(=O)COc2ccccc2F)cc1N1CCCC1=O,359.14016,[M+H]+,45.0,val,COc1ccc(NC(=O)COc2ccccc2F)cc1N1CCCC1=O +479035,COc1ccc(NC(=O)COc2ccccc2F)cc1N1CCCC1=O,359.14016,[M+H]+,60.0,val,COc1ccc(NC(=O)COc2ccccc2F)cc1N1CCCC1=O +479036,COc1ccc(NC(=O)COc2ccccc2F)cc1N1CCCC1=O,359.14016,[M+H]+,20.0,val,COc1ccc(NC(=O)COc2ccccc2F)cc1N1CCCC1=O +479037,Cc1nc2c(C(=O)NC3(c4ccccc4)CCC3)cccc2[nH]1,304.14554,[M-H]-,20.0,val,Cc1nc2c(C(=O)NC3(c4ccccc4)CCC3)cccc2[nH]1 +479038,Cc1nc2c(C(=O)NC3(c4ccccc4)CCC3)cccc2[nH]1,304.14554,[M-H]-,20.0,val,Cc1nc2c(C(=O)NC3(c4ccccc4)CCC3)cccc2[nH]1 +479039,Cc1nc2c(C(=O)NC3(c4ccccc4)CCC3)cccc2[nH]1,304.14554,[M-H]-,60.0,val,Cc1nc2c(C(=O)NC3(c4ccccc4)CCC3)cccc2[nH]1 +479040,Cc1nc2c(C(=O)NC3(c4ccccc4)CCC3)cccc2[nH]1,304.14554,[M-H]-,30.0,val,Cc1nc2c(C(=O)NC3(c4ccccc4)CCC3)cccc2[nH]1 +479041,Cc1nc2c(C(=O)NC3(c4ccccc4)CCC3)cccc2[nH]1,304.14554,[M-H]-,20.0,val,Cc1nc2c(C(=O)NC3(c4ccccc4)CCC3)cccc2[nH]1 +479042,O=C(c1cnc2ccccn12)N1CCC(Cc2ccccc2)C1,306.16009,[M+H]+,20.0,val,O=C(c1cnc2ccccn12)N1CCC(Cc2ccccc2)C1 +479043,O=C(c1cnc2ccccn12)N1CCC(Cc2ccccc2)C1,306.16009,[M+H]+,20.0,val,O=C(c1cnc2ccccn12)N1CCC(Cc2ccccc2)C1 +479044,O=C(c1cnc2ccccn12)N1CCC(Cc2ccccc2)C1,306.16009,[M+H]+,60.0,val,O=C(c1cnc2ccccn12)N1CCC(Cc2ccccc2)C1 +479045,O=C(c1cnc2ccccn12)N1CCC(Cc2ccccc2)C1,306.16009,[M+H]+,20.0,val,O=C(c1cnc2ccccn12)N1CCC(Cc2ccccc2)C1 +479046,O=C(c1cnc2ccccn12)N1CCC(Cc2ccccc2)C1,306.16009,[M+H]+,60.0,val,O=C(c1cnc2ccccn12)N1CCC(Cc2ccccc2)C1 +479047,O=C(c1cnc2ccccn12)N1CCC(Cc2ccccc2)C1,306.16009,[M+H]+,20.0,val,O=C(c1cnc2ccccn12)N1CCC(Cc2ccccc2)C1 +479048,CCN(C)C(=O)c1nn(-c2ccccc2)c(-c2ccccc2)c1,306.16009,[M+H]+,20.0,val,CCN(C)C(=O)c1cc(-c2ccccc2)n(-c2ccccc2)n1 +479049,CCN(C)C(=O)c1nn(-c2ccccc2)c(-c2ccccc2)c1,306.16009,[M+H]+,20.0,val,CCN(C)C(=O)c1cc(-c2ccccc2)n(-c2ccccc2)n1 +479050,CCN(C)C(=O)c1nn(-c2ccccc2)c(-c2ccccc2)c1,306.16009,[M+H]+,60.0,val,CCN(C)C(=O)c1cc(-c2ccccc2)n(-c2ccccc2)n1 +479051,CCN(C)C(=O)c1nn(-c2ccccc2)c(-c2ccccc2)c1,306.16009,[M+H]+,30.0,val,CCN(C)C(=O)c1cc(-c2ccccc2)n(-c2ccccc2)n1 +479052,CCN(C)C(=O)c1nn(-c2ccccc2)c(-c2ccccc2)c1,306.16009,[M+H]+,20.0,val,CCN(C)C(=O)c1cc(-c2ccccc2)n(-c2ccccc2)n1 +479053,CCN(C)C(=O)c1nn(-c2ccccc2)c(-c2ccccc2)c1,306.16009,[M+H]+,60.0,val,CCN(C)C(=O)c1cc(-c2ccccc2)n(-c2ccccc2)n1 +479054,CCN(C)C(=O)c1nn(-c2ccccc2)c(-c2ccccc2)c1,306.16009,[M+H]+,30.0,val,CCN(C)C(=O)c1cc(-c2ccccc2)n(-c2ccccc2)n1 +479055,CCN(C)C(=O)c1nn(-c2ccccc2)c(-c2ccccc2)c1,306.16009,[M+H]+,20.0,val,CCN(C)C(=O)c1cc(-c2ccccc2)n(-c2ccccc2)n1 +479056,CCN(C)C(=O)c1nn(-c2ccccc2)c(-c2ccccc2)c1,328.14203,[M+Na]+,20.0,val,CCN(C)C(=O)c1cc(-c2ccccc2)n(-c2ccccc2)n1 +479057,CCN(C)C(=O)c1nn(-c2ccccc2)c(-c2ccccc2)c1,328.14203,[M+Na]+,60.0,val,CCN(C)C(=O)c1cc(-c2ccccc2)n(-c2ccccc2)n1 +479058,CCN(C)C(=O)c1nn(-c2ccccc2)c(-c2ccccc2)c1,328.14203,[M+Na]+,20.0,val,CCN(C)C(=O)c1cc(-c2ccccc2)n(-c2ccccc2)n1 +479059,CCN(C)C(=O)c1nn(-c2ccccc2)c(-c2ccccc2)c1,328.14203,[M+Na]+,45.0,val,CCN(C)C(=O)c1cc(-c2ccccc2)n(-c2ccccc2)n1 +479060,Cc1c(-c2noc(CC3CCCc4ccccc43)n2)nccc1,306.16009,[M+H]+,20.0,val,Cc1cccnc1-c1noc(CC2CCCc3ccccc32)n1 +479061,Cc1c(-c2noc(CC3CCCc4ccccc43)n2)nccc1,306.16009,[M+H]+,20.0,val,Cc1cccnc1-c1noc(CC2CCCc3ccccc32)n1 +479062,Cc1c(-c2noc(CC3CCCc4ccccc43)n2)nccc1,306.16009,[M+H]+,30.0,val,Cc1cccnc1-c1noc(CC2CCCc3ccccc32)n1 +479063,Cc1c(-c2noc(CC3CCCc4ccccc43)n2)nccc1,306.16009,[M+H]+,60.0,val,Cc1cccnc1-c1noc(CC2CCCc3ccccc32)n1 +479064,Cc1c(-c2noc(CC3CCCc4ccccc43)n2)nccc1,306.16009,[M+H]+,20.0,val,Cc1cccnc1-c1noc(CC2CCCc3ccccc32)n1 +479065,Cc1c(-c2noc(CC3CCCc4ccccc43)n2)nccc1,306.16009,[M+H]+,45.0,val,Cc1cccnc1-c1noc(CC2CCCc3ccccc32)n1 +479066,Cc1c(-c2noc(CC3CCCc4ccccc43)n2)nccc1,306.16009,[M+H]+,60.0,val,Cc1cccnc1-c1noc(CC2CCCc3ccccc32)n1 +479067,Cc1c(-c2noc(CC3CCCc4ccccc43)n2)nccc1,306.16009,[M+H]+,20.0,val,Cc1cccnc1-c1noc(CC2CCCc3ccccc32)n1 +479068,Cc1c(-c2noc(CC3CCCc4ccccc43)n2)nccc1,328.14203,[M+Na]+,20.0,val,Cc1cccnc1-c1noc(CC2CCCc3ccccc32)n1 +479069,Cc1c(-c2noc(CC3CCCc4ccccc43)n2)nccc1,328.14203,[M+Na]+,30.0,val,Cc1cccnc1-c1noc(CC2CCCc3ccccc32)n1 +479070,Cc1c(-c2noc(CC3CCCc4ccccc43)n2)nccc1,328.14203,[M+Na]+,20.0,val,Cc1cccnc1-c1noc(CC2CCCc3ccccc32)n1 +479071,Cc1nc2c(C(=O)NC3(c4ccccc4)CCC3)cccc2[nH]1,306.16009,[M+H]+,20.0,val,Cc1nc2c(C(=O)NC3(c4ccccc4)CCC3)cccc2[nH]1 +479072,Cc1nc2c(C(=O)NC3(c4ccccc4)CCC3)cccc2[nH]1,306.16009,[M+H]+,20.0,val,Cc1nc2c(C(=O)NC3(c4ccccc4)CCC3)cccc2[nH]1 +479073,Cc1nc2c(C(=O)NC3(c4ccccc4)CCC3)cccc2[nH]1,306.16009,[M+H]+,60.0,val,Cc1nc2c(C(=O)NC3(c4ccccc4)CCC3)cccc2[nH]1 +479074,Cc1nc2c(C(=O)NC3(c4ccccc4)CCC3)cccc2[nH]1,306.16009,[M+H]+,15.0,val,Cc1nc2c(C(=O)NC3(c4ccccc4)CCC3)cccc2[nH]1 +479075,Cc1nc2c(C(=O)NC3(c4ccccc4)CCC3)cccc2[nH]1,306.16009,[M+H]+,20.0,val,Cc1nc2c(C(=O)NC3(c4ccccc4)CCC3)cccc2[nH]1 +479076,O=C(Cc1cc2ccccc2cc1)Nc1n[nH]c(C2CCC2)c1,304.14554,[M-H]-,20.0,val,O=C(Cc1ccc2ccccc2c1)Nc1cc(C2CCC2)[nH]n1 +479077,O=C(Cc1cc2ccccc2cc1)Nc1n[nH]c(C2CCC2)c1,304.14554,[M-H]-,20.0,val,O=C(Cc1ccc2ccccc2c1)Nc1cc(C2CCC2)[nH]n1 +479078,O=C(Cc1cc2ccccc2cc1)Nc1n[nH]c(C2CCC2)c1,304.14554,[M-H]-,60.0,val,O=C(Cc1ccc2ccccc2c1)Nc1cc(C2CCC2)[nH]n1 +479079,O=C(Cc1cc2ccccc2cc1)Nc1n[nH]c(C2CCC2)c1,304.14554,[M-H]-,30.0,val,O=C(Cc1ccc2ccccc2c1)Nc1cc(C2CCC2)[nH]n1 +479080,O=C(Cc1cc2ccccc2cc1)Nc1n[nH]c(C2CCC2)c1,304.14554,[M-H]-,20.0,val,O=C(Cc1ccc2ccccc2c1)Nc1cc(C2CCC2)[nH]n1 +479081,O=C(Cc1cc2ccccc2cc1)Nc1n[nH]c(C2CCC2)c1,304.14554,[M-H]-,60.0,val,O=C(Cc1ccc2ccccc2c1)Nc1cc(C2CCC2)[nH]n1 +479082,O=C(Cc1cc2ccccc2cc1)Nc1n[nH]c(C2CCC2)c1,304.14554,[M-H]-,30.0,val,O=C(Cc1ccc2ccccc2c1)Nc1cc(C2CCC2)[nH]n1 +479083,O=C(Cc1cc2ccccc2cc1)Nc1n[nH]c(C2CCC2)c1,304.14554,[M-H]-,20.0,val,O=C(Cc1ccc2ccccc2c1)Nc1cc(C2CCC2)[nH]n1 +479084,O=C(Cc1cc2ccccc2cc1)Nc1n[nH]c(C2CCC2)c1,340.12221,[M+Cl]-,20.0,val,O=C(Cc1ccc2ccccc2c1)Nc1cc(C2CCC2)[nH]n1 +479085,O=C(Cc1cc2ccccc2cc1)Nc1n[nH]c(C2CCC2)c1,340.12221,[M+Cl]-,15.0,val,O=C(Cc1ccc2ccccc2c1)Nc1cc(C2CCC2)[nH]n1 +479086,O=C(Cc1cc2ccccc2cc1)Nc1n[nH]c(C2CCC2)c1,350.15101,[M+FA]-,20.0,val,O=C(Cc1ccc2ccccc2c1)Nc1cc(C2CCC2)[nH]n1 +479087,O=C(Cc1cc2ccccc2cc1)Nc1n[nH]c(C2CCC2)c1,350.15101,[M+FA]-,20.0,val,O=C(Cc1ccc2ccccc2c1)Nc1cc(C2CCC2)[nH]n1 +479088,O=C(Cc1cc2ccccc2cc1)Nc1n[nH]c(C2CCC2)c1,350.15101,[M+FA]-,60.0,val,O=C(Cc1ccc2ccccc2c1)Nc1cc(C2CCC2)[nH]n1 +479089,O=C(Cc1cc2ccccc2cc1)Nc1n[nH]c(C2CCC2)c1,350.15101,[M+FA]-,20.0,val,O=C(Cc1ccc2ccccc2c1)Nc1cc(C2CCC2)[nH]n1 +479090,O=C(Cc1cc2ccccc2cc1)Nc1n[nH]c(C2CCC2)c1,306.16009,[M+H]+,20.0,val,O=C(Cc1ccc2ccccc2c1)Nc1cc(C2CCC2)[nH]n1 +479091,O=C(Cc1cc2ccccc2cc1)Nc1n[nH]c(C2CCC2)c1,306.16009,[M+H]+,20.0,val,O=C(Cc1ccc2ccccc2c1)Nc1cc(C2CCC2)[nH]n1 +479092,O=C(Cc1cc2ccccc2cc1)Nc1n[nH]c(C2CCC2)c1,306.16009,[M+H]+,30.0,val,O=C(Cc1ccc2ccccc2c1)Nc1cc(C2CCC2)[nH]n1 +479093,O=C(Cc1cc2ccccc2cc1)Nc1n[nH]c(C2CCC2)c1,306.16009,[M+H]+,60.0,val,O=C(Cc1ccc2ccccc2c1)Nc1cc(C2CCC2)[nH]n1 +479094,O=C(Cc1cc2ccccc2cc1)Nc1n[nH]c(C2CCC2)c1,306.16009,[M+H]+,20.0,val,O=C(Cc1ccc2ccccc2c1)Nc1cc(C2CCC2)[nH]n1 +479095,O=C(Cc1cc2ccccc2cc1)Nc1n[nH]c(C2CCC2)c1,306.16009,[M+H]+,45.0,val,O=C(Cc1ccc2ccccc2c1)Nc1cc(C2CCC2)[nH]n1 +479096,O=C(Cc1cc2ccccc2cc1)Nc1n[nH]c(C2CCC2)c1,306.16009,[M+H]+,60.0,val,O=C(Cc1ccc2ccccc2c1)Nc1cc(C2CCC2)[nH]n1 +479097,O=C(Cc1cc2ccccc2cc1)Nc1n[nH]c(C2CCC2)c1,306.16009,[M+H]+,20.0,val,O=C(Cc1ccc2ccccc2c1)Nc1cc(C2CCC2)[nH]n1 +479098,COc1ccccc1C(C#N)N1N=C(C)CC1c1ccccc1,306.16009,[M+H]+,20.0,val,COc1ccccc1C(C#N)N1N=C(C)CC1c1ccccc1 +479099,COc1ccccc1C(C#N)N1N=C(C)CC1c1ccccc1,306.16009,[M+H]+,20.0,val,COc1ccccc1C(C#N)N1N=C(C)CC1c1ccccc1 +479100,COc1ccccc1C(C#N)N1N=C(C)CC1c1ccccc1,306.16009,[M+H]+,60.0,val,COc1ccccc1C(C#N)N1N=C(C)CC1c1ccccc1 +479101,COc1ccccc1C(C#N)N1N=C(C)CC1c1ccccc1,306.16009,[M+H]+,30.0,val,COc1ccccc1C(C#N)N1N=C(C)CC1c1ccccc1 +479102,COc1ccccc1C(C#N)N1N=C(C)CC1c1ccccc1,306.16009,[M+H]+,20.0,val,COc1ccccc1C(C#N)N1N=C(C)CC1c1ccccc1 +479103,COc1ccccc1C(C#N)N1N=C(C)CC1c1ccccc1,306.16009,[M+H]+,60.0,val,COc1ccccc1C(C#N)N1N=C(C)CC1c1ccccc1 +479104,COc1ccccc1C(C#N)N1N=C(C)CC1c1ccccc1,306.16009,[M+H]+,30.0,val,COc1ccccc1C(C#N)N1N=C(C)CC1c1ccccc1 +479105,COc1ccccc1C(C#N)N1N=C(C)CC1c1ccccc1,306.16009,[M+H]+,20.0,val,COc1ccccc1C(C#N)N1N=C(C)CC1c1ccccc1 +479106,Cc1ccc(/C=N/NC(=O)Cc2c[nH]c3ccccc23)c(C)c1,304.14554,[M-H]-,20.0,val,Cc1ccc(/C=N/NC(=O)Cc2c[nH]c3ccccc23)c(C)c1 +479107,Cc1ccc(/C=N/NC(=O)Cc2c[nH]c3ccccc23)c(C)c1,304.14554,[M-H]-,20.0,val,Cc1ccc(/C=N/NC(=O)Cc2c[nH]c3ccccc23)c(C)c1 +479108,Cc1ccc(/C=N/NC(=O)Cc2c[nH]c3ccccc23)c(C)c1,304.14554,[M-H]-,45.0,val,Cc1ccc(/C=N/NC(=O)Cc2c[nH]c3ccccc23)c(C)c1 +479109,Cc1ccc(/C=N/NC(=O)Cc2c[nH]c3ccccc23)c(C)c1,304.14554,[M-H]-,60.0,val,Cc1ccc(/C=N/NC(=O)Cc2c[nH]c3ccccc23)c(C)c1 +479110,Cc1ccc(/C=N/NC(=O)Cc2c[nH]c3ccccc23)c(C)c1,304.14554,[M-H]-,20.0,val,Cc1ccc(/C=N/NC(=O)Cc2c[nH]c3ccccc23)c(C)c1 +479111,Cc1cc(C)c(NC(=O)c2cc3ccccc3nc2N)c(C)c1,304.14554,[M-H]-,20.0,val,Cc1cc(C)c(NC(=O)c2cc3ccccc3nc2N)c(C)c1 +479112,Cc1cc(C)c(NC(=O)c2cc3ccccc3nc2N)c(C)c1,304.14554,[M-H]-,20.0,val,Cc1cc(C)c(NC(=O)c2cc3ccccc3nc2N)c(C)c1 +479113,Cc1cc(C)c(NC(=O)c2cc3ccccc3nc2N)c(C)c1,304.14554,[M-H]-,45.0,val,Cc1cc(C)c(NC(=O)c2cc3ccccc3nc2N)c(C)c1 +479114,Cc1cc(C)c(NC(=O)c2cc3ccccc3nc2N)c(C)c1,304.14554,[M-H]-,60.0,val,Cc1cc(C)c(NC(=O)c2cc3ccccc3nc2N)c(C)c1 +479115,Cc1cc(C)c(NC(=O)c2cc3ccccc3nc2N)c(C)c1,304.14554,[M-H]-,20.0,val,Cc1cc(C)c(NC(=O)c2cc3ccccc3nc2N)c(C)c1 +479116,Cc1cc(C)c(NC(=O)c2cc3ccccc3nc2N)c(C)c1,304.14554,[M-H]-,20.0,val,Cc1cc(C)c(NC(=O)c2cc3ccccc3nc2N)c(C)c1 +479117,Cc1cc(C)c(NC(=O)c2cc3ccccc3nc2N)c(C)c1,304.14554,[M-H]-,45.0,val,Cc1cc(C)c(NC(=O)c2cc3ccccc3nc2N)c(C)c1 +479118,Cc1cc(C)c(NC(=O)c2cc3ccccc3nc2N)c(C)c1,304.14554,[M-H]-,60.0,val,Cc1cc(C)c(NC(=O)c2cc3ccccc3nc2N)c(C)c1 +479119,Cc1cccc(N2CC(c3nc4ccccc4[nH]3)CC2=O)c1C,304.14554,[M-H]-,20.0,val,Cc1cccc(N2CC(c3nc4ccccc4[nH]3)CC2=O)c1C +479120,Cc1cccc(N2CC(c3nc4ccccc4[nH]3)CC2=O)c1C,304.14554,[M-H]-,20.0,val,Cc1cccc(N2CC(c3nc4ccccc4[nH]3)CC2=O)c1C +479121,Cc1cccc(N2CC(c3nc4ccccc4[nH]3)CC2=O)c1C,304.14554,[M-H]-,45.0,val,Cc1cccc(N2CC(c3nc4ccccc4[nH]3)CC2=O)c1C +479122,Cc1cccc(N2CC(c3nc4ccccc4[nH]3)CC2=O)c1C,304.14554,[M-H]-,60.0,val,Cc1cccc(N2CC(c3nc4ccccc4[nH]3)CC2=O)c1C +479123,Cc1cccc(N2CC(c3nc4ccccc4[nH]3)CC2=O)c1C,304.14554,[M-H]-,20.0,val,Cc1cccc(N2CC(c3nc4ccccc4[nH]3)CC2=O)c1C +479124,Cc1cccc(N2CC(c3nc4ccccc4[nH]3)CC2=O)c1C,304.14554,[M-H]-,45.0,val,Cc1cccc(N2CC(c3nc4ccccc4[nH]3)CC2=O)c1C +479125,Cc1cccc(N2CC(c3nc4ccccc4[nH]3)CC2=O)c1C,304.14554,[M-H]-,60.0,val,Cc1cccc(N2CC(c3nc4ccccc4[nH]3)CC2=O)c1C +479126,Cc1cccc(N2CC(c3nc4ccccc4[nH]3)CC2=O)c1C,304.14554,[M-H]-,20.0,val,Cc1cccc(N2CC(c3nc4ccccc4[nH]3)CC2=O)c1C +479127,CCCCc1ccc(NC(=O)c2ccc3nccnc3c2)cc1,304.14554,[M-H]-,20.0,val,CCCCc1ccc(NC(=O)c2ccc3nccnc3c2)cc1 +479128,CCCCc1ccc(NC(=O)c2ccc3nccnc3c2)cc1,304.14554,[M-H]-,20.0,val,CCCCc1ccc(NC(=O)c2ccc3nccnc3c2)cc1 +479129,CCCCc1ccc(NC(=O)c2ccc3nccnc3c2)cc1,304.14554,[M-H]-,45.0,val,CCCCc1ccc(NC(=O)c2ccc3nccnc3c2)cc1 +479130,CCCCc1ccc(NC(=O)c2ccc3nccnc3c2)cc1,304.14554,[M-H]-,60.0,val,CCCCc1ccc(NC(=O)c2ccc3nccnc3c2)cc1 +479131,O=C(NCCCn1ccnc1)c1ccc(-c2ccccc2)cc1,304.14554,[M-H]-,20.0,val,O=C(NCCCn1ccnc1)c1ccc(-c2ccccc2)cc1 +479132,O=C(NCCCn1ccnc1)c1ccc(-c2ccccc2)cc1,304.14554,[M-H]-,20.0,val,O=C(NCCCn1ccnc1)c1ccc(-c2ccccc2)cc1 +479133,O=C(NCCCn1ccnc1)c1ccc(-c2ccccc2)cc1,304.14554,[M-H]-,60.0,val,O=C(NCCCn1ccnc1)c1ccc(-c2ccccc2)cc1 +479134,O=C(NCCCn1ccnc1)c1ccc(-c2ccccc2)cc1,304.14554,[M-H]-,30.0,val,O=C(NCCCn1ccnc1)c1ccc(-c2ccccc2)cc1 +479135,O=C(NCCCn1ccnc1)c1ccc(-c2ccccc2)cc1,304.14554,[M-H]-,20.0,val,O=C(NCCCn1ccnc1)c1ccc(-c2ccccc2)cc1 +479136,O=C(NCCCn1ccnc1)c1ccc(-c2ccccc2)cc1,350.15101,[M+FA]-,20.0,val,O=C(NCCCn1ccnc1)c1ccc(-c2ccccc2)cc1 +479137,O=C(NCCCn1ccnc1)c1ccc(-c2ccccc2)cc1,350.15101,[M+FA]-,20.0,val,O=C(NCCCn1ccnc1)c1ccc(-c2ccccc2)cc1 +479138,O=C(NCCCn1ccnc1)c1ccc(-c2ccccc2)cc1,350.15101,[M+FA]-,60.0,val,O=C(NCCCn1ccnc1)c1ccc(-c2ccccc2)cc1 +479139,O=C(NCCCn1ccnc1)c1ccc(-c2ccccc2)cc1,350.15101,[M+FA]-,15.0,val,O=C(NCCCn1ccnc1)c1ccc(-c2ccccc2)cc1 +479140,O=C(NCCCn1ccnc1)c1ccc(-c2ccccc2)cc1,350.15101,[M+FA]-,20.0,val,O=C(NCCCn1ccnc1)c1ccc(-c2ccccc2)cc1 +479141,O=C(NCCCn1ccnc1)c1ccc(-c2ccccc2)cc1,350.15101,[M+FA]-,15.0,val,O=C(NCCCn1ccnc1)c1ccc(-c2ccccc2)cc1 +479142,O=C(NCCCn1ccnc1)c1ccc(-c2ccccc2)cc1,350.15101,[M+FA]-,20.0,val,O=C(NCCCn1ccnc1)c1ccc(-c2ccccc2)cc1 +479143,O=C(NCCCn1ccnc1)c1ccc(-c2ccccc2)cc1,350.15101,[M+FA]-,60.0,val,O=C(NCCCn1ccnc1)c1ccc(-c2ccccc2)cc1 +479144,Cc1ccc(C)c(C(=O)NCc2ccc(-n3ccnc3)cc2)c1,350.15101,[M+FA]-,20.0,val,Cc1ccc(C)c(C(=O)NCc2ccc(-n3ccnc3)cc2)c1 +479145,Cc1ccc(C)c(C(=O)NCc2ccc(-n3ccnc3)cc2)c1,350.15101,[M+FA]-,20.0,val,Cc1ccc(C)c(C(=O)NCc2ccc(-n3ccnc3)cc2)c1 +479146,Cc1ccc(C)c(C(=O)NCc2ccc(-n3ccnc3)cc2)c1,350.15101,[M+FA]-,60.0,val,Cc1ccc(C)c(C(=O)NCc2ccc(-n3ccnc3)cc2)c1 +479147,Cc1ccc(C)c(C(=O)NCc2ccc(-n3ccnc3)cc2)c1,350.15101,[M+FA]-,15.0,val,Cc1ccc(C)c(C(=O)NCc2ccc(-n3ccnc3)cc2)c1 +479148,Cc1ccc(C)c(C(=O)NCc2ccc(-n3ccnc3)cc2)c1,350.15101,[M+FA]-,20.0,val,Cc1ccc(C)c(C(=O)NCc2ccc(-n3ccnc3)cc2)c1 +479149,CC(C)c1cccc(NC(=O)c2ccc(-n3cccn3)cc2)c1,304.14554,[M-H]-,20.0,val,CC(C)c1cccc(NC(=O)c2ccc(-n3cccn3)cc2)c1 +479150,CC(C)c1cccc(NC(=O)c2ccc(-n3cccn3)cc2)c1,304.14554,[M-H]-,20.0,val,CC(C)c1cccc(NC(=O)c2ccc(-n3cccn3)cc2)c1 +479151,CC(C)c1cccc(NC(=O)c2ccc(-n3cccn3)cc2)c1,304.14554,[M-H]-,45.0,val,CC(C)c1cccc(NC(=O)c2ccc(-n3cccn3)cc2)c1 +479152,CC(C)c1cccc(NC(=O)c2ccc(-n3cccn3)cc2)c1,304.14554,[M-H]-,60.0,val,CC(C)c1cccc(NC(=O)c2ccc(-n3cccn3)cc2)c1 +479153,CC(C)c1cccc(NC(=O)c2ccc(-n3cccn3)cc2)c1,304.14554,[M-H]-,20.0,val,CC(C)c1cccc(NC(=O)c2ccc(-n3cccn3)cc2)c1 +479154,CN(Cc1ccccc1)Cc1cc(=O)nc(-c2ccccc2)[nH]1,304.14554,[M-H]-,20.0,val,CN(Cc1ccccc1)Cc1cc(=O)nc(-c2ccccc2)[nH]1 +479155,CN(Cc1ccccc1)Cc1cc(=O)nc(-c2ccccc2)[nH]1,304.14554,[M-H]-,20.0,val,CN(Cc1ccccc1)Cc1cc(=O)nc(-c2ccccc2)[nH]1 +479156,CN(Cc1ccccc1)Cc1cc(=O)nc(-c2ccccc2)[nH]1,304.14554,[M-H]-,45.0,val,CN(Cc1ccccc1)Cc1cc(=O)nc(-c2ccccc2)[nH]1 +479157,CN(Cc1ccccc1)Cc1cc(=O)nc(-c2ccccc2)[nH]1,304.14554,[M-H]-,60.0,val,CN(Cc1ccccc1)Cc1cc(=O)nc(-c2ccccc2)[nH]1 +479158,CN(Cc1ccccc1)Cc1cc(=O)nc(-c2ccccc2)[nH]1,304.14554,[M-H]-,20.0,val,CN(Cc1ccccc1)Cc1cc(=O)nc(-c2ccccc2)[nH]1 +479159,Cc1ccc(CNCc2cccc(Oc3ncccn3)c2)cc1,306.16009,[M+H]+,20.0,val,Cc1ccc(CNCc2cccc(Oc3ncccn3)c2)cc1 +479160,Cc1ccc(CNCc2cccc(Oc3ncccn3)c2)cc1,306.16009,[M+H]+,20.0,val,Cc1ccc(CNCc2cccc(Oc3ncccn3)c2)cc1 +479161,Cc1ccc(CNCc2cccc(Oc3ncccn3)c2)cc1,306.16009,[M+H]+,60.0,val,Cc1ccc(CNCc2cccc(Oc3ncccn3)c2)cc1 +479162,Cc1ccc(CNCc2cccc(Oc3ncccn3)c2)cc1,306.16009,[M+H]+,30.0,val,Cc1ccc(CNCc2cccc(Oc3ncccn3)c2)cc1 +479163,Cc1ccc(CNCc2cccc(Oc3ncccn3)c2)cc1,306.16009,[M+H]+,20.0,val,Cc1ccc(CNCc2cccc(Oc3ncccn3)c2)cc1 +479164,Cc1ccc(CNCc2cccc(Oc3ncccn3)c2)cc1,306.16009,[M+H]+,60.0,val,Cc1ccc(CNCc2cccc(Oc3ncccn3)c2)cc1 +479165,Cc1ccc(CNCc2cccc(Oc3ncccn3)c2)cc1,306.16009,[M+H]+,20.0,val,Cc1ccc(CNCc2cccc(Oc3ncccn3)c2)cc1 +479166,Cc1ccc(CNCc2cccc(Oc3ncccn3)c2)cc1,306.16009,[M+H]+,30.0,val,Cc1ccc(CNCc2cccc(Oc3ncccn3)c2)cc1 +479167,Cc1ccc(C)c(NC(=O)c2cc(C)nn2-c2ccccc2)c1,306.16009,[M+H]+,20.0,val,Cc1ccc(C)c(NC(=O)c2cc(C)nn2-c2ccccc2)c1 +479168,Cc1ccc(C)c(NC(=O)c2cc(C)nn2-c2ccccc2)c1,306.16009,[M+H]+,20.0,val,Cc1ccc(C)c(NC(=O)c2cc(C)nn2-c2ccccc2)c1 +479169,Cc1ccc(C)c(NC(=O)c2cc(C)nn2-c2ccccc2)c1,306.16009,[M+H]+,45.0,val,Cc1ccc(C)c(NC(=O)c2cc(C)nn2-c2ccccc2)c1 +479170,Cc1ccc(C)c(NC(=O)c2cc(C)nn2-c2ccccc2)c1,306.16009,[M+H]+,60.0,val,Cc1ccc(C)c(NC(=O)c2cc(C)nn2-c2ccccc2)c1 +479171,Cc1ccc(C)c(NC(=O)c2cc(C)nn2-c2ccccc2)c1,306.16009,[M+H]+,20.0,val,Cc1ccc(C)c(NC(=O)c2cc(C)nn2-c2ccccc2)c1 +479172,Cc1ccc(C)c(NC(=O)c2cc(C)nn2-c2ccccc2)c1,306.16009,[M+H]+,60.0,val,Cc1ccc(C)c(NC(=O)c2cc(C)nn2-c2ccccc2)c1 +479173,Cc1ccc(C)c(NC(=O)c2cc(C)nn2-c2ccccc2)c1,306.16009,[M+H]+,45.0,val,Cc1ccc(C)c(NC(=O)c2cc(C)nn2-c2ccccc2)c1 +479174,Cc1ccc(C)c(NC(=O)c2cc(C)nn2-c2ccccc2)c1,306.16009,[M+H]+,20.0,val,Cc1ccc(C)c(NC(=O)c2cc(C)nn2-c2ccccc2)c1 +479175,Cc1ccn(CC(O)Cn2c3ccccc3c3ccccc32)n1,306.16009,[M+H]+,20.0,val,Cc1ccn(CC(O)Cn2c3ccccc3c3ccccc32)n1 +479176,Cc1ccn(CC(O)Cn2c3ccccc3c3ccccc32)n1,306.16009,[M+H]+,20.0,val,Cc1ccn(CC(O)Cn2c3ccccc3c3ccccc32)n1 +479177,Cc1ccn(CC(O)Cn2c3ccccc3c3ccccc32)n1,306.16009,[M+H]+,60.0,val,Cc1ccn(CC(O)Cn2c3ccccc3c3ccccc32)n1 +479178,Cc1ccn(CC(O)Cn2c3ccccc3c3ccccc32)n1,306.16009,[M+H]+,30.0,val,Cc1ccn(CC(O)Cn2c3ccccc3c3ccccc32)n1 +479179,Cc1ccn(CC(O)Cn2c3ccccc3c3ccccc32)n1,306.16009,[M+H]+,20.0,val,Cc1ccn(CC(O)Cn2c3ccccc3c3ccccc32)n1 +479180,Cc1ccn(CC(O)Cn2c3ccccc3c3ccccc32)n1,306.16009,[M+H]+,60.0,val,Cc1ccn(CC(O)Cn2c3ccccc3c3ccccc32)n1 +479181,Cc1ccn(CC(O)Cn2c3ccccc3c3ccccc32)n1,306.16009,[M+H]+,30.0,val,Cc1ccn(CC(O)Cn2c3ccccc3c3ccccc32)n1 +479182,Cc1ccn(CC(O)Cn2c3ccccc3c3ccccc32)n1,306.16009,[M+H]+,20.0,val,Cc1ccn(CC(O)Cn2c3ccccc3c3ccccc32)n1 +479183,CN(Cc1ccccc1)Cc1cc(=O)nc(-c2ccccc2)[nH]1,306.16009,[M+H]+,20.0,val,CN(Cc1ccccc1)Cc1cc(=O)nc(-c2ccccc2)[nH]1 +479184,CN(Cc1ccccc1)Cc1cc(=O)nc(-c2ccccc2)[nH]1,306.16009,[M+H]+,20.0,val,CN(Cc1ccccc1)Cc1cc(=O)nc(-c2ccccc2)[nH]1 +479185,CN(Cc1ccccc1)Cc1cc(=O)nc(-c2ccccc2)[nH]1,306.16009,[M+H]+,60.0,val,CN(Cc1ccccc1)Cc1cc(=O)nc(-c2ccccc2)[nH]1 +479186,CN(Cc1ccccc1)Cc1cc(=O)nc(-c2ccccc2)[nH]1,306.16009,[M+H]+,30.0,val,CN(Cc1ccccc1)Cc1cc(=O)nc(-c2ccccc2)[nH]1 +479187,CN(Cc1ccccc1)Cc1cc(=O)nc(-c2ccccc2)[nH]1,306.16009,[M+H]+,20.0,val,CN(Cc1ccccc1)Cc1cc(=O)nc(-c2ccccc2)[nH]1 +479188,CN(Cc1ccccc1)Cc1cc(=O)nc(-c2ccccc2)[nH]1,306.16009,[M+H]+,60.0,val,CN(Cc1ccccc1)Cc1cc(=O)nc(-c2ccccc2)[nH]1 +479189,CN(Cc1ccccc1)Cc1cc(=O)nc(-c2ccccc2)[nH]1,306.16009,[M+H]+,20.0,val,CN(Cc1ccccc1)Cc1cc(=O)nc(-c2ccccc2)[nH]1 +479190,O=C(NCCCn1ccnc1)c1ccc(-c2ccccc2)cc1,306.16009,[M+H]+,20.0,val,O=C(NCCCn1ccnc1)c1ccc(-c2ccccc2)cc1 +479191,O=C(NCCCn1ccnc1)c1ccc(-c2ccccc2)cc1,306.16009,[M+H]+,20.0,val,O=C(NCCCn1ccnc1)c1ccc(-c2ccccc2)cc1 +479192,O=C(NCCCn1ccnc1)c1ccc(-c2ccccc2)cc1,306.16009,[M+H]+,30.0,val,O=C(NCCCn1ccnc1)c1ccc(-c2ccccc2)cc1 +479193,O=C(NCCCn1ccnc1)c1ccc(-c2ccccc2)cc1,306.16009,[M+H]+,60.0,val,O=C(NCCCn1ccnc1)c1ccc(-c2ccccc2)cc1 +479194,O=C(NCCCn1ccnc1)c1ccc(-c2ccccc2)cc1,306.16009,[M+H]+,15.0,val,O=C(NCCCn1ccnc1)c1ccc(-c2ccccc2)cc1 +479195,O=C(NCCCn1ccnc1)c1ccc(-c2ccccc2)cc1,306.16009,[M+H]+,20.0,val,O=C(NCCCn1ccnc1)c1ccc(-c2ccccc2)cc1 +479196,O=C(NCCCn1ccnc1)c1ccc(-c2ccccc2)cc1,306.16009,[M+H]+,60.0,val,O=C(NCCCn1ccnc1)c1ccc(-c2ccccc2)cc1 +479197,O=C(NCCCn1ccnc1)c1ccc(-c2ccccc2)cc1,306.16009,[M+H]+,20.0,val,O=C(NCCCn1ccnc1)c1ccc(-c2ccccc2)cc1 +479198,CC(C)c1cccc(NC(=O)c2ccc(-n3cccn3)cc2)c1,306.16009,[M+H]+,20.0,val,CC(C)c1cccc(NC(=O)c2ccc(-n3cccn3)cc2)c1 +479199,CC(C)c1cccc(NC(=O)c2ccc(-n3cccn3)cc2)c1,306.16009,[M+H]+,20.0,val,CC(C)c1cccc(NC(=O)c2ccc(-n3cccn3)cc2)c1 +479200,CC(C)c1cccc(NC(=O)c2ccc(-n3cccn3)cc2)c1,306.16009,[M+H]+,60.0,val,CC(C)c1cccc(NC(=O)c2ccc(-n3cccn3)cc2)c1 +479201,CC(C)c1cccc(NC(=O)c2ccc(-n3cccn3)cc2)c1,306.16009,[M+H]+,30.0,val,CC(C)c1cccc(NC(=O)c2ccc(-n3cccn3)cc2)c1 +479202,CC(C)c1cccc(NC(=O)c2ccc(-n3cccn3)cc2)c1,306.16009,[M+H]+,20.0,val,CC(C)c1cccc(NC(=O)c2ccc(-n3cccn3)cc2)c1 +479203,CC(C)c1cccc(NC(=O)c2ccc(-n3cccn3)cc2)c1,306.16009,[M+H]+,60.0,val,CC(C)c1cccc(NC(=O)c2ccc(-n3cccn3)cc2)c1 +479204,CC(C)c1cccc(NC(=O)c2ccc(-n3cccn3)cc2)c1,306.16009,[M+H]+,20.0,val,CC(C)c1cccc(NC(=O)c2ccc(-n3cccn3)cc2)c1 +479205,CCc1ccccc1NC(=O)c1cnn(-c2ccccc2)c1C,306.16009,[M+H]+,20.0,val,CCc1ccccc1NC(=O)c1cnn(-c2ccccc2)c1C +479206,CCc1ccccc1NC(=O)c1cnn(-c2ccccc2)c1C,306.16009,[M+H]+,20.0,val,CCc1ccccc1NC(=O)c1cnn(-c2ccccc2)c1C +479207,CCc1ccccc1NC(=O)c1cnn(-c2ccccc2)c1C,306.16009,[M+H]+,60.0,val,CCc1ccccc1NC(=O)c1cnn(-c2ccccc2)c1C +479208,CCc1ccccc1NC(=O)c1cnn(-c2ccccc2)c1C,306.16009,[M+H]+,30.0,val,CCc1ccccc1NC(=O)c1cnn(-c2ccccc2)c1C +479209,CCc1ccccc1NC(=O)c1cnn(-c2ccccc2)c1C,306.16009,[M+H]+,20.0,val,CCc1ccccc1NC(=O)c1cnn(-c2ccccc2)c1C +479210,CCc1ccccc1NC(=O)c1cnn(-c2ccccc2)c1C,306.16009,[M+H]+,60.0,val,CCc1ccccc1NC(=O)c1cnn(-c2ccccc2)c1C +479211,CCc1ccccc1NC(=O)c1cnn(-c2ccccc2)c1C,306.16009,[M+H]+,30.0,val,CCc1ccccc1NC(=O)c1cnn(-c2ccccc2)c1C +479212,CCc1ccccc1NC(=O)c1cnn(-c2ccccc2)c1C,306.16009,[M+H]+,20.0,val,CCc1ccccc1NC(=O)c1cnn(-c2ccccc2)c1C +479213,O=C(Cc1cccc2ccccc12)N1CC(Cn2ccnc2)C1,306.16009,[M+H]+,20.0,val,O=C(Cc1cccc2ccccc12)N1CC(Cn2ccnc2)C1 +479214,O=C(Cc1cccc2ccccc12)N1CC(Cn2ccnc2)C1,306.16009,[M+H]+,20.0,val,O=C(Cc1cccc2ccccc12)N1CC(Cn2ccnc2)C1 +479215,O=C(Cc1cccc2ccccc12)N1CC(Cn2ccnc2)C1,306.16009,[M+H]+,45.0,val,O=C(Cc1cccc2ccccc12)N1CC(Cn2ccnc2)C1 +479216,O=C(Cc1cccc2ccccc12)N1CC(Cn2ccnc2)C1,306.16009,[M+H]+,60.0,val,O=C(Cc1cccc2ccccc12)N1CC(Cn2ccnc2)C1 +479217,O=C(Cc1cccc2ccccc12)N1CC(Cn2ccnc2)C1,306.16009,[M+H]+,20.0,val,O=C(Cc1cccc2ccccc12)N1CC(Cn2ccnc2)C1 +479218,O=C(Cc1cccc2ccccc12)N1CC(Cn2ccnc2)C1,306.16009,[M+H]+,45.0,val,O=C(Cc1cccc2ccccc12)N1CC(Cn2ccnc2)C1 +479219,O=C(Cc1cccc2ccccc12)N1CC(Cn2ccnc2)C1,306.16009,[M+H]+,20.0,val,O=C(Cc1cccc2ccccc12)N1CC(Cn2ccnc2)C1 +479220,O=C(Cc1cccc2ccccc12)N1CC(Cn2ccnc2)C1,306.16009,[M+H]+,60.0,val,O=C(Cc1cccc2ccccc12)N1CC(Cn2ccnc2)C1 +479221,Cc1cc(C)c(NC(=O)c2cc3ccccc3nc2N)c(C)c1,288.14953,[M+H-H2O]+,20.0,val,Cc1cc(C)c(NC(=O)c2cc3ccccc3nc2N)c(C)c1 +479222,Cc1cc(C)c(NC(=O)c2cc3ccccc3nc2N)c(C)c1,288.14953,[M+H-H2O]+,45.0,val,Cc1cc(C)c(NC(=O)c2cc3ccccc3nc2N)c(C)c1 +479223,Cc1cc(C)c(NC(=O)c2cc3ccccc3nc2N)c(C)c1,288.14953,[M+H-H2O]+,60.0,val,Cc1cc(C)c(NC(=O)c2cc3ccccc3nc2N)c(C)c1 +479224,Cc1cc(C)c(NC(=O)c2cc3ccccc3nc2N)c(C)c1,288.14953,[M+H-H2O]+,20.0,val,Cc1cc(C)c(NC(=O)c2cc3ccccc3nc2N)c(C)c1 +479225,Cc1cc(C)c(NC(=O)c2cc3ccccc3nc2N)c(C)c1,306.16009,[M+H]+,20.0,val,Cc1cc(C)c(NC(=O)c2cc3ccccc3nc2N)c(C)c1 +479226,Cc1cc(C)c(NC(=O)c2cc3ccccc3nc2N)c(C)c1,306.16009,[M+H]+,20.0,val,Cc1cc(C)c(NC(=O)c2cc3ccccc3nc2N)c(C)c1 +479227,Cc1cc(C)c(NC(=O)c2cc3ccccc3nc2N)c(C)c1,306.16009,[M+H]+,60.0,val,Cc1cc(C)c(NC(=O)c2cc3ccccc3nc2N)c(C)c1 +479228,Cc1cc(C)c(NC(=O)c2cc3ccccc3nc2N)c(C)c1,306.16009,[M+H]+,30.0,val,Cc1cc(C)c(NC(=O)c2cc3ccccc3nc2N)c(C)c1 +479229,Cc1cc(C)c(NC(=O)c2cc3ccccc3nc2N)c(C)c1,306.16009,[M+H]+,20.0,val,Cc1cc(C)c(NC(=O)c2cc3ccccc3nc2N)c(C)c1 +479230,Cc1cc(C)c(NC(=O)c2cc3ccccc3nc2N)c(C)c1,306.16009,[M+H]+,60.0,val,Cc1cc(C)c(NC(=O)c2cc3ccccc3nc2N)c(C)c1 +479231,Cc1cc(C)c(NC(=O)c2cc3ccccc3nc2N)c(C)c1,306.16009,[M+H]+,20.0,val,Cc1cc(C)c(NC(=O)c2cc3ccccc3nc2N)c(C)c1 +479232,Cc1cc(C)c(NC(=O)c2cc3ccccc3nc2N)c(C)c1,306.16009,[M+H]+,30.0,val,Cc1cc(C)c(NC(=O)c2cc3ccccc3nc2N)c(C)c1 +479233,Cc1ccc(C)c(C(=O)NCc2ccc(-n3ccnc3)cc2)c1,306.16009,[M+H]+,20.0,val,Cc1ccc(C)c(C(=O)NCc2ccc(-n3ccnc3)cc2)c1 +479234,Cc1ccc(C)c(C(=O)NCc2ccc(-n3ccnc3)cc2)c1,306.16009,[M+H]+,20.0,val,Cc1ccc(C)c(C(=O)NCc2ccc(-n3ccnc3)cc2)c1 +479235,Cc1ccc(C)c(C(=O)NCc2ccc(-n3ccnc3)cc2)c1,306.16009,[M+H]+,60.0,val,Cc1ccc(C)c(C(=O)NCc2ccc(-n3ccnc3)cc2)c1 +479236,Cc1ccc(C)c(C(=O)NCc2ccc(-n3ccnc3)cc2)c1,306.16009,[M+H]+,30.0,val,Cc1ccc(C)c(C(=O)NCc2ccc(-n3ccnc3)cc2)c1 +479237,Cc1ccc(C)c(C(=O)NCc2ccc(-n3ccnc3)cc2)c1,306.16009,[M+H]+,20.0,val,Cc1ccc(C)c(C(=O)NCc2ccc(-n3ccnc3)cc2)c1 +479238,Cc1ccc(C)c(C(=O)NCc2ccc(-n3ccnc3)cc2)c1,306.16009,[M+H]+,60.0,val,Cc1ccc(C)c(C(=O)NCc2ccc(-n3ccnc3)cc2)c1 +479239,Cc1ccc(-n2cccc2CC(=O)NCc2ccncc2)cc1,306.16009,[M+H]+,20.0,val,Cc1ccc(-n2cccc2CC(=O)NCc2ccncc2)cc1 +479240,Cc1ccc(-n2cccc2CC(=O)NCc2ccncc2)cc1,306.16009,[M+H]+,20.0,val,Cc1ccc(-n2cccc2CC(=O)NCc2ccncc2)cc1 +479241,Cc1ccc(-n2cccc2CC(=O)NCc2ccncc2)cc1,306.16009,[M+H]+,60.0,val,Cc1ccc(-n2cccc2CC(=O)NCc2ccncc2)cc1 +479242,Cc1ccc(-n2cccc2CC(=O)NCc2ccncc2)cc1,306.16009,[M+H]+,30.0,val,Cc1ccc(-n2cccc2CC(=O)NCc2ccncc2)cc1 +479243,Cc1ccc(-n2cccc2CC(=O)NCc2ccncc2)cc1,306.16009,[M+H]+,20.0,val,Cc1ccc(-n2cccc2CC(=O)NCc2ccncc2)cc1 +479244,Cc1ccc(-n2cccc2CC(=O)NCc2ccncc2)cc1,306.16009,[M+H]+,60.0,val,Cc1ccc(-n2cccc2CC(=O)NCc2ccncc2)cc1 +479245,Cc1ccc(-n2cccc2CC(=O)NCc2ccncc2)cc1,306.16009,[M+H]+,30.0,val,Cc1ccc(-n2cccc2CC(=O)NCc2ccncc2)cc1 +479246,Cc1ccc(-n2cccc2CC(=O)NCc2ccncc2)cc1,306.16009,[M+H]+,20.0,val,Cc1ccc(-n2cccc2CC(=O)NCc2ccncc2)cc1 +479247,Cc1ccc(/C=N/NC(=O)Cc2c[nH]c3ccccc23)c(C)c1,306.16009,[M+H]+,20.0,val,Cc1ccc(/C=N/NC(=O)Cc2c[nH]c3ccccc23)c(C)c1 +479248,Cc1ccc(/C=N/NC(=O)Cc2c[nH]c3ccccc23)c(C)c1,306.16009,[M+H]+,20.0,val,Cc1ccc(/C=N/NC(=O)Cc2c[nH]c3ccccc23)c(C)c1 +479249,Cc1ccc(/C=N/NC(=O)Cc2c[nH]c3ccccc23)c(C)c1,306.16009,[M+H]+,60.0,val,Cc1ccc(/C=N/NC(=O)Cc2c[nH]c3ccccc23)c(C)c1 +479250,Cc1ccc(/C=N/NC(=O)Cc2c[nH]c3ccccc23)c(C)c1,306.16009,[M+H]+,30.0,val,Cc1ccc(/C=N/NC(=O)Cc2c[nH]c3ccccc23)c(C)c1 +479251,Cc1ccc(/C=N/NC(=O)Cc2c[nH]c3ccccc23)c(C)c1,306.16009,[M+H]+,20.0,val,Cc1ccc(/C=N/NC(=O)Cc2c[nH]c3ccccc23)c(C)c1 +479252,Cc1ccc(/C=N/NC(=O)Cc2c[nH]c3ccccc23)c(C)c1,306.16009,[M+H]+,30.0,val,Cc1ccc(/C=N/NC(=O)Cc2c[nH]c3ccccc23)c(C)c1 +479253,Cc1ccc(/C=N/NC(=O)Cc2c[nH]c3ccccc23)c(C)c1,306.16009,[M+H]+,60.0,val,Cc1ccc(/C=N/NC(=O)Cc2c[nH]c3ccccc23)c(C)c1 +479254,Cc1ccc(/C=N/NC(=O)Cc2c[nH]c3ccccc23)c(C)c1,306.16009,[M+H]+,20.0,val,Cc1ccc(/C=N/NC(=O)Cc2c[nH]c3ccccc23)c(C)c1 +479255,CC(=O)Nc1nc2c(c(-c3ccccc3)c1C#N)CCCCC2,306.16009,[M+H]+,20.0,val,CC(=O)Nc1nc2c(c(-c3ccccc3)c1C#N)CCCCC2 +479256,CC(=O)Nc1nc2c(c(-c3ccccc3)c1C#N)CCCCC2,306.16009,[M+H]+,20.0,val,CC(=O)Nc1nc2c(c(-c3ccccc3)c1C#N)CCCCC2 +479257,CC(=O)Nc1nc2c(c(-c3ccccc3)c1C#N)CCCCC2,306.16009,[M+H]+,45.0,val,CC(=O)Nc1nc2c(c(-c3ccccc3)c1C#N)CCCCC2 +479258,CC(=O)Nc1nc2c(c(-c3ccccc3)c1C#N)CCCCC2,306.16009,[M+H]+,60.0,val,CC(=O)Nc1nc2c(c(-c3ccccc3)c1C#N)CCCCC2 +479259,CC(=O)Nc1nc2c(c(-c3ccccc3)c1C#N)CCCCC2,306.16009,[M+H]+,20.0,val,CC(=O)Nc1nc2c(c(-c3ccccc3)c1C#N)CCCCC2 +479260,CC(=O)Nc1nc2c(c(-c3ccccc3)c1C#N)CCCCC2,306.16009,[M+H]+,45.0,val,CC(=O)Nc1nc2c(c(-c3ccccc3)c1C#N)CCCCC2 +479261,CC(=O)Nc1nc2c(c(-c3ccccc3)c1C#N)CCCCC2,306.16009,[M+H]+,20.0,val,CC(=O)Nc1nc2c(c(-c3ccccc3)c1C#N)CCCCC2 +479262,CC(=O)Nc1nc2c(c(-c3ccccc3)c1C#N)CCCCC2,306.16009,[M+H]+,60.0,val,CC(=O)Nc1nc2c(c(-c3ccccc3)c1C#N)CCCCC2 +479263,Cc1cc(C(=O)NC(C)c2ccccc2)n(-c2ccccc2)n1,306.16009,[M+H]+,20.0,val,Cc1cc(C(=O)NC(C)c2ccccc2)n(-c2ccccc2)n1 +479264,Cc1cc(C(=O)NC(C)c2ccccc2)n(-c2ccccc2)n1,306.16009,[M+H]+,20.0,val,Cc1cc(C(=O)NC(C)c2ccccc2)n(-c2ccccc2)n1 +479265,Cc1cc(C(=O)NC(C)c2ccccc2)n(-c2ccccc2)n1,306.16009,[M+H]+,45.0,val,Cc1cc(C(=O)NC(C)c2ccccc2)n(-c2ccccc2)n1 +479266,Cc1cc(C(=O)NC(C)c2ccccc2)n(-c2ccccc2)n1,306.16009,[M+H]+,60.0,val,Cc1cc(C(=O)NC(C)c2ccccc2)n(-c2ccccc2)n1 +479267,Cc1cc(C(=O)NC(C)c2ccccc2)n(-c2ccccc2)n1,306.16009,[M+H]+,20.0,val,Cc1cc(C(=O)NC(C)c2ccccc2)n(-c2ccccc2)n1 +479268,Cc1cc(C(=O)NC(C)c2ccccc2)n(-c2ccccc2)n1,306.16009,[M+H]+,45.0,val,Cc1cc(C(=O)NC(C)c2ccccc2)n(-c2ccccc2)n1 +479269,Cc1cc(C(=O)NC(C)c2ccccc2)n(-c2ccccc2)n1,306.16009,[M+H]+,60.0,val,Cc1cc(C(=O)NC(C)c2ccccc2)n(-c2ccccc2)n1 +479270,Cc1cc(C(=O)NC(C)c2ccccc2)n(-c2ccccc2)n1,306.16009,[M+H]+,20.0,val,Cc1cc(C(=O)NC(C)c2ccccc2)n(-c2ccccc2)n1 +479271,Cc1cccc(N2CC(c3nc4ccccc4[nH]3)CC2=O)c1C,306.16009,[M+H]+,20.0,val,Cc1cccc(N2CC(c3nc4ccccc4[nH]3)CC2=O)c1C +479272,Cc1cccc(N2CC(c3nc4ccccc4[nH]3)CC2=O)c1C,306.16009,[M+H]+,20.0,val,Cc1cccc(N2CC(c3nc4ccccc4[nH]3)CC2=O)c1C +479273,Cc1cccc(N2CC(c3nc4ccccc4[nH]3)CC2=O)c1C,306.16009,[M+H]+,60.0,val,Cc1cccc(N2CC(c3nc4ccccc4[nH]3)CC2=O)c1C +479274,Cc1cccc(N2CC(c3nc4ccccc4[nH]3)CC2=O)c1C,306.16009,[M+H]+,30.0,val,Cc1cccc(N2CC(c3nc4ccccc4[nH]3)CC2=O)c1C +479275,Cc1cccc(N2CC(c3nc4ccccc4[nH]3)CC2=O)c1C,306.16009,[M+H]+,20.0,val,Cc1cccc(N2CC(c3nc4ccccc4[nH]3)CC2=O)c1C +479276,Cc1cccc(N2CC(c3nc4ccccc4[nH]3)CC2=O)c1C,306.16009,[M+H]+,60.0,val,Cc1cccc(N2CC(c3nc4ccccc4[nH]3)CC2=O)c1C +479277,Cc1cccc(N2CC(c3nc4ccccc4[nH]3)CC2=O)c1C,306.16009,[M+H]+,30.0,val,Cc1cccc(N2CC(c3nc4ccccc4[nH]3)CC2=O)c1C +479278,Cc1cccc(N2CC(c3nc4ccccc4[nH]3)CC2=O)c1C,306.16009,[M+H]+,20.0,val,Cc1cccc(N2CC(c3nc4ccccc4[nH]3)CC2=O)c1C +479279,CCc1cccc(C)c1NC(=O)c1ccc(-n2cccn2)cc1,306.16009,[M+H]+,20.0,val,CCc1cccc(C)c1NC(=O)c1ccc(-n2cccn2)cc1 +479280,CCc1cccc(C)c1NC(=O)c1ccc(-n2cccn2)cc1,306.16009,[M+H]+,20.0,val,CCc1cccc(C)c1NC(=O)c1ccc(-n2cccn2)cc1 +479281,CCc1cccc(C)c1NC(=O)c1ccc(-n2cccn2)cc1,306.16009,[M+H]+,45.0,val,CCc1cccc(C)c1NC(=O)c1ccc(-n2cccn2)cc1 +479282,CCc1cccc(C)c1NC(=O)c1ccc(-n2cccn2)cc1,306.16009,[M+H]+,60.0,val,CCc1cccc(C)c1NC(=O)c1ccc(-n2cccn2)cc1 +479283,CCc1cccc(C)c1NC(=O)c1ccc(-n2cccn2)cc1,306.16009,[M+H]+,20.0,val,CCc1cccc(C)c1NC(=O)c1ccc(-n2cccn2)cc1 +479284,CCc1cccc(C)c1NC(=O)c1ccc(-n2cccn2)cc1,306.16009,[M+H]+,45.0,val,CCc1cccc(C)c1NC(=O)c1ccc(-n2cccn2)cc1 +479285,CCc1cccc(C)c1NC(=O)c1ccc(-n2cccn2)cc1,306.16009,[M+H]+,60.0,val,CCc1cccc(C)c1NC(=O)c1ccc(-n2cccn2)cc1 +479286,CCc1cccc(C)c1NC(=O)c1ccc(-n2cccn2)cc1,306.16009,[M+H]+,20.0,val,CCc1cccc(C)c1NC(=O)c1ccc(-n2cccn2)cc1 +479287,CCCCc1ccc(NC(=O)c2ccc3nccnc3c2)cc1,306.16009,[M+H]+,20.0,val,CCCCc1ccc(NC(=O)c2ccc3nccnc3c2)cc1 +479288,CCCCc1ccc(NC(=O)c2ccc3nccnc3c2)cc1,306.16009,[M+H]+,20.0,val,CCCCc1ccc(NC(=O)c2ccc3nccnc3c2)cc1 +479289,CCCCc1ccc(NC(=O)c2ccc3nccnc3c2)cc1,306.16009,[M+H]+,45.0,val,CCCCc1ccc(NC(=O)c2ccc3nccnc3c2)cc1 +479290,CCCCc1ccc(NC(=O)c2ccc3nccnc3c2)cc1,306.16009,[M+H]+,60.0,val,CCCCc1ccc(NC(=O)c2ccc3nccnc3c2)cc1 +479291,CCCCc1ccc(NC(=O)c2ccc3nccnc3c2)cc1,306.16009,[M+H]+,20.0,val,CCCCc1ccc(NC(=O)c2ccc3nccnc3c2)cc1 +479292,CCCCc1ccc(NC(=O)c2ccc3nccnc3c2)cc1,306.16009,[M+H]+,45.0,val,CCCCc1ccc(NC(=O)c2ccc3nccnc3c2)cc1 +479293,CCCCc1ccc(NC(=O)c2ccc3nccnc3c2)cc1,306.16009,[M+H]+,60.0,val,CCCCc1ccc(NC(=O)c2ccc3nccnc3c2)cc1 +479294,CCCCc1ccc(NC(=O)c2ccc3nccnc3c2)cc1,306.16009,[M+H]+,20.0,val,CCCCc1ccc(NC(=O)c2ccc3nccnc3c2)cc1 +479295,COc1ccccc1C(C#N)N1N=C(C)CC1c1ccccc1,306.16009,[M+H]+,20.0,val,COc1ccccc1C(C#N)N1N=C(C)CC1c1ccccc1 +479296,COc1ccccc1C(C#N)N1N=C(C)CC1c1ccccc1,306.16009,[M+H]+,20.0,val,COc1ccccc1C(C#N)N1N=C(C)CC1c1ccccc1 +479297,COc1ccccc1C(C#N)N1N=C(C)CC1c1ccccc1,306.16009,[M+H]+,60.0,val,COc1ccccc1C(C#N)N1N=C(C)CC1c1ccccc1 +479298,COc1ccccc1C(C#N)N1N=C(C)CC1c1ccccc1,306.16009,[M+H]+,15.0,val,COc1ccccc1C(C#N)N1N=C(C)CC1c1ccccc1 +479299,COc1ccccc1C(C#N)N1N=C(C)CC1c1ccccc1,306.16009,[M+H]+,20.0,val,COc1ccccc1C(C#N)N1N=C(C)CC1c1ccccc1 +479300,CCc1c(C#N)c(N(C)C)nc(S[C@@H](C(N)=O)c2ccccc2)c1C#N,364.12376,[M-H]-,20.0,val,CCc1c(C#N)c(S[C@@H](C(N)=O)c2ccccc2)nc(N(C)C)c1C#N +479301,CCc1c(C#N)c(N(C)C)nc(S[C@@H](C(N)=O)c2ccccc2)c1C#N,364.12376,[M-H]-,20.0,val,CCc1c(C#N)c(S[C@@H](C(N)=O)c2ccccc2)nc(N(C)C)c1C#N +479302,CCc1c(C#N)c(N(C)C)nc(S[C@@H](C(N)=O)c2ccccc2)c1C#N,364.12376,[M-H]-,60.0,val,CCc1c(C#N)c(S[C@@H](C(N)=O)c2ccccc2)nc(N(C)C)c1C#N +479303,CCc1c(C#N)c(N(C)C)nc(S[C@@H](C(N)=O)c2ccccc2)c1C#N,364.12376,[M-H]-,15.0,val,CCc1c(C#N)c(S[C@@H](C(N)=O)c2ccccc2)nc(N(C)C)c1C#N +479304,CCc1c(C#N)c(N(C)C)nc(S[C@@H](C(N)=O)c2ccccc2)c1C#N,364.12376,[M-H]-,20.0,val,CCc1c(C#N)c(S[C@@H](C(N)=O)c2ccccc2)nc(N(C)C)c1C#N +479305,CCc1c(C#N)c(N(C)C)nc(S[C@@H](C(N)=O)c2ccccc2)c1C#N,364.12376,[M-H]-,60.0,val,CCc1c(C#N)c(S[C@@H](C(N)=O)c2ccccc2)nc(N(C)C)c1C#N +479306,CCc1c(C#N)c(N(C)C)nc(S[C@@H](C(N)=O)c2ccccc2)c1C#N,364.12376,[M-H]-,15.0,val,CCc1c(C#N)c(S[C@@H](C(N)=O)c2ccccc2)nc(N(C)C)c1C#N +479307,CCc1c(C#N)c(N(C)C)nc(S[C@@H](C(N)=O)c2ccccc2)c1C#N,364.12376,[M-H]-,20.0,val,CCc1c(C#N)c(S[C@@H](C(N)=O)c2ccccc2)nc(N(C)C)c1C#N +479308,CCc1c(C#N)c(N(C)C)nc(S[C@@H](C(N)=O)c2ccccc2)c1C#N,400.10043,[M+Cl]-,20.0,val,CCc1c(C#N)c(S[C@@H](C(N)=O)c2ccccc2)nc(N(C)C)c1C#N +479309,CCc1c(C#N)c(N(C)C)nc(S[C@@H](C(N)=O)c2ccccc2)c1C#N,400.10043,[M+Cl]-,15.0,val,CCc1c(C#N)c(S[C@@H](C(N)=O)c2ccccc2)nc(N(C)C)c1C#N +479310,CCc1c(C#N)c(N(C)C)nc(S[C@@H](C(N)=O)c2ccccc2)c1C#N,410.12923,[M+FA]-,20.0,val,CCc1c(C#N)c(S[C@@H](C(N)=O)c2ccccc2)nc(N(C)C)c1C#N +479311,CCc1c(C#N)c(N(C)C)nc(S[C@@H](C(N)=O)c2ccccc2)c1C#N,410.12923,[M+FA]-,20.0,val,CCc1c(C#N)c(S[C@@H](C(N)=O)c2ccccc2)nc(N(C)C)c1C#N +479312,CCc1c(C#N)c(N(C)C)nc(S[C@@H](C(N)=O)c2ccccc2)c1C#N,410.12923,[M+FA]-,60.0,val,CCc1c(C#N)c(S[C@@H](C(N)=O)c2ccccc2)nc(N(C)C)c1C#N +479313,CCc1c(C#N)c(N(C)C)nc(S[C@@H](C(N)=O)c2ccccc2)c1C#N,410.12923,[M+FA]-,15.0,val,CCc1c(C#N)c(S[C@@H](C(N)=O)c2ccccc2)nc(N(C)C)c1C#N +479314,CCc1c(C#N)c(N(C)C)nc(S[C@@H](C(N)=O)c2ccccc2)c1C#N,410.12923,[M+FA]-,20.0,val,CCc1c(C#N)c(S[C@@H](C(N)=O)c2ccccc2)nc(N(C)C)c1C#N +479315,CCc1c(C#N)c(N(C)C)nc(S[C@@H](C(N)=O)c2ccccc2)c1C#N,366.13831,[M+H]+,20.0,val,CCc1c(C#N)c(S[C@@H](C(N)=O)c2ccccc2)nc(N(C)C)c1C#N +479316,CCc1c(C#N)c(N(C)C)nc(S[C@@H](C(N)=O)c2ccccc2)c1C#N,366.13831,[M+H]+,20.0,val,CCc1c(C#N)c(S[C@@H](C(N)=O)c2ccccc2)nc(N(C)C)c1C#N +479317,CCc1c(C#N)c(N(C)C)nc(S[C@@H](C(N)=O)c2ccccc2)c1C#N,366.13831,[M+H]+,60.0,val,CCc1c(C#N)c(S[C@@H](C(N)=O)c2ccccc2)nc(N(C)C)c1C#N +479318,CCc1c(C#N)c(N(C)C)nc(S[C@@H](C(N)=O)c2ccccc2)c1C#N,366.13831,[M+H]+,30.0,val,CCc1c(C#N)c(S[C@@H](C(N)=O)c2ccccc2)nc(N(C)C)c1C#N +479319,CCc1c(C#N)c(N(C)C)nc(S[C@@H](C(N)=O)c2ccccc2)c1C#N,366.13831,[M+H]+,20.0,val,CCc1c(C#N)c(S[C@@H](C(N)=O)c2ccccc2)nc(N(C)C)c1C#N +479320,CC(C)(C)c1ccc(OCc2nn3c(-c4cnccc4)nnc3s2)cc1,366.13831,[M+H]+,20.0,val,CC(C)(C)c1ccc(OCc2nn3c(-c4cccnc4)nnc3s2)cc1 +479321,CC(C)(C)c1ccc(OCc2nn3c(-c4cnccc4)nnc3s2)cc1,366.13831,[M+H]+,20.0,val,CC(C)(C)c1ccc(OCc2nn3c(-c4cccnc4)nnc3s2)cc1 +479322,CC(C)(C)c1ccc(OCc2nn3c(-c4cnccc4)nnc3s2)cc1,366.13831,[M+H]+,60.0,val,CC(C)(C)c1ccc(OCc2nn3c(-c4cccnc4)nnc3s2)cc1 +479323,CC(C)(C)c1ccc(OCc2nn3c(-c4cnccc4)nnc3s2)cc1,366.13831,[M+H]+,20.0,val,CC(C)(C)c1ccc(OCc2nn3c(-c4cccnc4)nnc3s2)cc1 +479324,CC(C)(C)c1ccc(OCc2nn3c(-c4cnccc4)nnc3s2)cc1,366.13831,[M+H]+,45.0,val,CC(C)(C)c1ccc(OCc2nn3c(-c4cccnc4)nnc3s2)cc1 +479325,CC(C)(C)c1ccc(OCc2nn3c(-c4cnccc4)nnc3s2)cc1,366.13831,[M+H]+,60.0,val,CC(C)(C)c1ccc(OCc2nn3c(-c4cccnc4)nnc3s2)cc1 +479326,CC(C)(C)c1ccc(OCc2nn3c(-c4cnccc4)nnc3s2)cc1,366.13831,[M+H]+,20.0,val,CC(C)(C)c1ccc(OCc2nn3c(-c4cccnc4)nnc3s2)cc1 +479327,CC(C)(C)c1ccc(OCc2nn3c(-c4cnccc4)nnc3s2)cc1,366.13831,[M+H]+,45.0,val,CC(C)(C)c1ccc(OCc2nn3c(-c4cccnc4)nnc3s2)cc1 +479328,CSCCC(NC(=O)c1c[nH]c2ccccc12)c1nnc2ccccn12,364.12376,[M-H]-,20.0,val,CSCCC(NC(=O)c1c[nH]c2ccccc12)c1nnc2ccccn12 +479329,CSCCC(NC(=O)c1c[nH]c2ccccc12)c1nnc2ccccn12,364.12376,[M-H]-,20.0,val,CSCCC(NC(=O)c1c[nH]c2ccccc12)c1nnc2ccccn12 +479330,CSCCC(NC(=O)c1c[nH]c2ccccc12)c1nnc2ccccn12,364.12376,[M-H]-,60.0,val,CSCCC(NC(=O)c1c[nH]c2ccccc12)c1nnc2ccccn12 +479331,CSCCC(NC(=O)c1c[nH]c2ccccc12)c1nnc2ccccn12,364.12376,[M-H]-,20.0,val,CSCCC(NC(=O)c1c[nH]c2ccccc12)c1nnc2ccccn12 +479332,CSCCC(NC(=O)c1c[nH]c2ccccc12)c1nnc2ccccn12,364.12376,[M-H]-,45.0,val,CSCCC(NC(=O)c1c[nH]c2ccccc12)c1nnc2ccccn12 +479333,CSCCC(NC(=O)c1c[nH]c2ccccc12)c1nnc2ccccn12,366.13831,[M+H]+,20.0,val,CSCCC(NC(=O)c1c[nH]c2ccccc12)c1nnc2ccccn12 +479334,CSCCC(NC(=O)c1c[nH]c2ccccc12)c1nnc2ccccn12,366.13831,[M+H]+,20.0,val,CSCCC(NC(=O)c1c[nH]c2ccccc12)c1nnc2ccccn12 +479335,CSCCC(NC(=O)c1c[nH]c2ccccc12)c1nnc2ccccn12,366.13831,[M+H]+,60.0,val,CSCCC(NC(=O)c1c[nH]c2ccccc12)c1nnc2ccccn12 +479336,CSCCC(NC(=O)c1c[nH]c2ccccc12)c1nnc2ccccn12,366.13831,[M+H]+,30.0,val,CSCCC(NC(=O)c1c[nH]c2ccccc12)c1nnc2ccccn12 +479337,CSCCC(NC(=O)c1c[nH]c2ccccc12)c1nnc2ccccn12,366.13831,[M+H]+,20.0,val,CSCCC(NC(=O)c1c[nH]c2ccccc12)c1nnc2ccccn12 +479338,CCn1cc(C2CC(=O)Nc3c2c(C)nn3-c2nc3ccccc3[nH]2)cn1,360.15783,[M-H]-,20.0,val,CCn1cc(C2CC(=O)Nc3c2c(C)nn3-c2nc3ccccc3[nH]2)cn1 +479339,CCn1cc(C2CC(=O)Nc3c2c(C)nn3-c2nc3ccccc3[nH]2)cn1,360.15783,[M-H]-,20.0,val,CCn1cc(C2CC(=O)Nc3c2c(C)nn3-c2nc3ccccc3[nH]2)cn1 +479340,CCn1cc(C2CC(=O)Nc3c2c(C)nn3-c2nc3ccccc3[nH]2)cn1,360.15783,[M-H]-,60.0,val,CCn1cc(C2CC(=O)Nc3c2c(C)nn3-c2nc3ccccc3[nH]2)cn1 +479341,CCn1cc(C2CC(=O)Nc3c2c(C)nn3-c2nc3ccccc3[nH]2)cn1,360.15783,[M-H]-,20.0,val,CCn1cc(C2CC(=O)Nc3c2c(C)nn3-c2nc3ccccc3[nH]2)cn1 +479342,CCn1cc(C2CC(=O)Nc3c2c(C)nn3-c2nc3ccccc3[nH]2)cn1,360.15783,[M-H]-,60.0,val,CCn1cc(C2CC(=O)Nc3c2c(C)nn3-c2nc3ccccc3[nH]2)cn1 +479343,CCn1cc(C2CC(=O)Nc3c2c(C)nn3-c2nc3ccccc3[nH]2)cn1,362.17238,[M+H]+,20.0,val,CCn1cc(C2CC(=O)Nc3c2c(C)nn3-c2nc3ccccc3[nH]2)cn1 +479344,CCn1cc(C2CC(=O)Nc3c2c(C)nn3-c2nc3ccccc3[nH]2)cn1,362.17238,[M+H]+,20.0,val,CCn1cc(C2CC(=O)Nc3c2c(C)nn3-c2nc3ccccc3[nH]2)cn1 +479345,CCn1cc(C2CC(=O)Nc3c2c(C)nn3-c2nc3ccccc3[nH]2)cn1,362.17238,[M+H]+,45.0,val,CCn1cc(C2CC(=O)Nc3c2c(C)nn3-c2nc3ccccc3[nH]2)cn1 +479346,CCn1cc(C2CC(=O)Nc3c2c(C)nn3-c2nc3ccccc3[nH]2)cn1,362.17238,[M+H]+,60.0,val,CCn1cc(C2CC(=O)Nc3c2c(C)nn3-c2nc3ccccc3[nH]2)cn1 +479347,CCn1cc(C2CC(=O)Nc3c2c(C)nn3-c2nc3ccccc3[nH]2)cn1,362.17238,[M+H]+,20.0,val,CCn1cc(C2CC(=O)Nc3c2c(C)nn3-c2nc3ccccc3[nH]2)cn1 +479348,CCn1cc(C2CC(=O)Nc3c2c(C)nn3-c2nc3ccccc3[nH]2)cn1,362.17238,[M+H]+,60.0,val,CCn1cc(C2CC(=O)Nc3c2c(C)nn3-c2nc3ccccc3[nH]2)cn1 +479349,CCn1cc(C2CC(=O)Nc3c2c(C)nn3-c2nc3ccccc3[nH]2)cn1,362.17238,[M+H]+,45.0,val,CCn1cc(C2CC(=O)Nc3c2c(C)nn3-c2nc3ccccc3[nH]2)cn1 +479350,CCn1cc(C2CC(=O)Nc3c2c(C)nn3-c2nc3ccccc3[nH]2)cn1,362.17238,[M+H]+,20.0,val,CCn1cc(C2CC(=O)Nc3c2c(C)nn3-c2nc3ccccc3[nH]2)cn1 +479351,COc1cc2c3c(cc4ccccc4c3c1OC)N(C)CC2,293.14158,[M]+,20.0,val,COc1cc2c3c(cc4ccccc4c3c1OC)N(C)CC2 +479352,COc1cc2c3c(cc4ccccc4c3c1OC)N(C)CC2,293.14158,[M]+,60.0,val,COc1cc2c3c(cc4ccccc4c3c1OC)N(C)CC2 +479353,COc1cc2c3c(cc4ccccc4c3c1OC)N(C)CC2,293.14158,[M]+,20.0,val,COc1cc2c3c(cc4ccccc4c3c1OC)N(C)CC2 +479354,CC1=C(C(=O)OCC(C)C)C(c2c(Cl)cc(Cl)cc2)N2C(=O)CCSC2=N1,427.06444,[M+H]+,20.0,val,CC1=C(C(=O)OCC(C)C)C(c2ccc(Cl)cc2Cl)N2C(=O)CCSC2=N1 +479355,CC1=C(C(=O)OCC(C)C)C(c2c(Cl)cc(Cl)cc2)N2C(=O)CCSC2=N1,427.06444,[M+H]+,20.0,val,CC1=C(C(=O)OCC(C)C)C(c2ccc(Cl)cc2Cl)N2C(=O)CCSC2=N1 +479356,CC1=C(C(=O)OCC(C)C)C(c2c(Cl)cc(Cl)cc2)N2C(=O)CCSC2=N1,427.06444,[M+H]+,60.0,val,CC1=C(C(=O)OCC(C)C)C(c2ccc(Cl)cc2Cl)N2C(=O)CCSC2=N1 +479357,CC1=C(C(=O)OCC(C)C)C(c2c(Cl)cc(Cl)cc2)N2C(=O)CCSC2=N1,427.06444,[M+H]+,30.0,val,CC1=C(C(=O)OCC(C)C)C(c2ccc(Cl)cc2Cl)N2C(=O)CCSC2=N1 +479358,CC1=C(C(=O)OCC(C)C)C(c2c(Cl)cc(Cl)cc2)N2C(=O)CCSC2=N1,427.06444,[M+H]+,20.0,val,CC1=C(C(=O)OCC(C)C)C(c2ccc(Cl)cc2Cl)N2C(=O)CCSC2=N1 +479359,CC1=C(C(=O)OCC(C)C)C(c2c(Cl)cc(Cl)cc2)N2C(=O)CCSC2=N1,427.06444,[M+H]+,60.0,val,CC1=C(C(=O)OCC(C)C)C(c2ccc(Cl)cc2Cl)N2C(=O)CCSC2=N1 +479360,CC1=C(C(=O)OCC(C)C)C(c2c(Cl)cc(Cl)cc2)N2C(=O)CCSC2=N1,427.06444,[M+H]+,30.0,val,CC1=C(C(=O)OCC(C)C)C(c2ccc(Cl)cc2Cl)N2C(=O)CCSC2=N1 +479361,CC1=C(C(=O)OCC(C)C)C(c2c(Cl)cc(Cl)cc2)N2C(=O)CCSC2=N1,427.06444,[M+H]+,20.0,val,CC1=C(C(=O)OCC(C)C)C(c2ccc(Cl)cc2Cl)N2C(=O)CCSC2=N1 +479362,O=C(c1nc(-c2ccc(Cl)cc2)ncc1)N1CCOC2(CCOCC2)C1,374.1266,[M+H]+,30.0,val,O=C(c1ccnc(-c2ccc(Cl)cc2)n1)N1CCOC2(CCOCC2)C1 +479363,O=C(c1nc(-c2ccc(Cl)cc2)ncc1)N1CCOC2(CCOCC2)C1,374.1266,[M+H]+,30.0,val,O=C(c1ccnc(-c2ccc(Cl)cc2)n1)N1CCOC2(CCOCC2)C1 +479364,O=C(c1nc(-c2ccc(Cl)cc2)ncc1)N1CCOC2(CCOCC2)C1,374.1266,[M+H]+,20.0,val,O=C(c1ccnc(-c2ccc(Cl)cc2)n1)N1CCOC2(CCOCC2)C1 +479365,O=C(c1nc(-c2ccc(Cl)cc2)ncc1)N1CCOC2(CCOCC2)C1,374.1266,[M+H]+,60.0,val,O=C(c1ccnc(-c2ccc(Cl)cc2)n1)N1CCOC2(CCOCC2)C1 +479366,O=C(c1nc(-c2ccc(Cl)cc2)ncc1)N1CCOC2(CCOCC2)C1,374.1266,[M+H]+,30.0,val,O=C(c1ccnc(-c2ccc(Cl)cc2)n1)N1CCOC2(CCOCC2)C1 +479367,Cn1nc(CNC(=O)C(C)(C)Oc2ccc(Cl)cc2)cc1-c1ccco1,374.1266,[M+H]+,20.0,val,Cn1nc(CNC(=O)C(C)(C)Oc2ccc(Cl)cc2)cc1-c1ccco1 +479368,Cn1nc(CNC(=O)C(C)(C)Oc2ccc(Cl)cc2)cc1-c1ccco1,374.1266,[M+H]+,20.0,val,Cn1nc(CNC(=O)C(C)(C)Oc2ccc(Cl)cc2)cc1-c1ccco1 +479369,Cn1nc(CNC(=O)C(C)(C)Oc2ccc(Cl)cc2)cc1-c1ccco1,374.1266,[M+H]+,60.0,val,Cn1nc(CNC(=O)C(C)(C)Oc2ccc(Cl)cc2)cc1-c1ccco1 +479370,Cn1nc(CNC(=O)C(C)(C)Oc2ccc(Cl)cc2)cc1-c1ccco1,374.1266,[M+H]+,30.0,val,Cn1nc(CNC(=O)C(C)(C)Oc2ccc(Cl)cc2)cc1-c1ccco1 +479371,Cn1nc(CNC(=O)C(C)(C)Oc2ccc(Cl)cc2)cc1-c1ccco1,374.1266,[M+H]+,20.0,val,Cn1nc(CNC(=O)C(C)(C)Oc2ccc(Cl)cc2)cc1-c1ccco1 +479372,Cn1nc(CNC(=O)C(C)(C)Oc2ccc(Cl)cc2)cc1-c1ccco1,374.1266,[M+H]+,30.0,val,Cn1nc(CNC(=O)C(C)(C)Oc2ccc(Cl)cc2)cc1-c1ccco1 +479373,Cn1nc(CNC(=O)C(C)(C)Oc2ccc(Cl)cc2)cc1-c1ccco1,374.1266,[M+H]+,60.0,val,Cn1nc(CNC(=O)C(C)(C)Oc2ccc(Cl)cc2)cc1-c1ccco1 +479374,Cn1nc(CNC(=O)C(C)(C)Oc2ccc(Cl)cc2)cc1-c1ccco1,374.1266,[M+H]+,20.0,val,Cn1nc(CNC(=O)C(C)(C)Oc2ccc(Cl)cc2)cc1-c1ccco1 +479375,O=C(N[C@@H]1CC(Cn2ccnc2)C[C@H]1O)c1c(-c2ccc(Cl)cc2)[nH]nc1,384.12328,[M-H]-,20.0,val,O=C(N[C@@H]1CC(Cn2ccnc2)C[C@H]1O)c1cn[nH]c1-c1ccc(Cl)cc1 +479376,O=C(N[C@@H]1CC(Cn2ccnc2)C[C@H]1O)c1c(-c2ccc(Cl)cc2)[nH]nc1,384.12328,[M-H]-,20.0,val,O=C(N[C@@H]1CC(Cn2ccnc2)C[C@H]1O)c1cn[nH]c1-c1ccc(Cl)cc1 +479377,O=C(N[C@@H]1CC(Cn2ccnc2)C[C@H]1O)c1c(-c2ccc(Cl)cc2)[nH]nc1,384.12328,[M-H]-,60.0,val,O=C(N[C@@H]1CC(Cn2ccnc2)C[C@H]1O)c1cn[nH]c1-c1ccc(Cl)cc1 +479378,O=C(N[C@@H]1CC(Cn2ccnc2)C[C@H]1O)c1c(-c2ccc(Cl)cc2)[nH]nc1,384.12328,[M-H]-,20.0,val,O=C(N[C@@H]1CC(Cn2ccnc2)C[C@H]1O)c1cn[nH]c1-c1ccc(Cl)cc1 +479379,O=C(N[C@@H]1CC(Cn2ccnc2)C[C@H]1O)c1c(-c2ccc(Cl)cc2)[nH]nc1,384.12328,[M-H]-,45.0,val,O=C(N[C@@H]1CC(Cn2ccnc2)C[C@H]1O)c1cn[nH]c1-c1ccc(Cl)cc1 +479380,O=C(N[C@@H]1CC(Cn2ccnc2)C[C@H]1O)c1c(-c2ccc(Cl)cc2)[nH]nc1,384.12328,[M-H]-,60.0,val,O=C(N[C@@H]1CC(Cn2ccnc2)C[C@H]1O)c1cn[nH]c1-c1ccc(Cl)cc1 +479381,O=C(N[C@@H]1CC(Cn2ccnc2)C[C@H]1O)c1c(-c2ccc(Cl)cc2)[nH]nc1,384.12328,[M-H]-,20.0,val,O=C(N[C@@H]1CC(Cn2ccnc2)C[C@H]1O)c1cn[nH]c1-c1ccc(Cl)cc1 +479382,O=C(N[C@@H]1CC(Cn2ccnc2)C[C@H]1O)c1c(-c2ccc(Cl)cc2)[nH]nc1,384.12328,[M-H]-,45.0,val,O=C(N[C@@H]1CC(Cn2ccnc2)C[C@H]1O)c1cn[nH]c1-c1ccc(Cl)cc1 +479383,O=C(N[C@@H]1CC(Cn2ccnc2)C[C@H]1O)c1c(-c2ccc(Cl)cc2)[nH]nc1,386.13783,[M+H]+,20.0,val,O=C(N[C@@H]1CC(Cn2ccnc2)C[C@H]1O)c1cn[nH]c1-c1ccc(Cl)cc1 +479384,O=C(N[C@@H]1CC(Cn2ccnc2)C[C@H]1O)c1c(-c2ccc(Cl)cc2)[nH]nc1,386.13783,[M+H]+,20.0,val,O=C(N[C@@H]1CC(Cn2ccnc2)C[C@H]1O)c1cn[nH]c1-c1ccc(Cl)cc1 +479385,O=C(N[C@@H]1CC(Cn2ccnc2)C[C@H]1O)c1c(-c2ccc(Cl)cc2)[nH]nc1,386.13783,[M+H]+,60.0,val,O=C(N[C@@H]1CC(Cn2ccnc2)C[C@H]1O)c1cn[nH]c1-c1ccc(Cl)cc1 +479386,O=C(N[C@@H]1CC(Cn2ccnc2)C[C@H]1O)c1c(-c2ccc(Cl)cc2)[nH]nc1,386.13783,[M+H]+,20.0,val,O=C(N[C@@H]1CC(Cn2ccnc2)C[C@H]1O)c1cn[nH]c1-c1ccc(Cl)cc1 +479387,O=C(N[C@@H]1CC(Cn2ccnc2)C[C@H]1O)c1c(-c2ccc(Cl)cc2)[nH]nc1,386.13783,[M+H]+,45.0,val,O=C(N[C@@H]1CC(Cn2ccnc2)C[C@H]1O)c1cn[nH]c1-c1ccc(Cl)cc1 +479388,O=C(N[C@@H]1CC(Cn2ccnc2)C[C@H]1O)c1c(-c2ccc(Cl)cc2)[nH]nc1,386.13783,[M+H]+,60.0,val,O=C(N[C@@H]1CC(Cn2ccnc2)C[C@H]1O)c1cn[nH]c1-c1ccc(Cl)cc1 +479389,O=C(N[C@@H]1CC(Cn2ccnc2)C[C@H]1O)c1c(-c2ccc(Cl)cc2)[nH]nc1,386.13783,[M+H]+,20.0,val,O=C(N[C@@H]1CC(Cn2ccnc2)C[C@H]1O)c1cn[nH]c1-c1ccc(Cl)cc1 +479390,O=C(N[C@@H]1CC(Cn2ccnc2)C[C@H]1O)c1c(-c2ccc(Cl)cc2)[nH]nc1,386.13783,[M+H]+,45.0,val,O=C(N[C@@H]1CC(Cn2ccnc2)C[C@H]1O)c1cn[nH]c1-c1ccc(Cl)cc1 +479391,COc1cccc(NC(=O)C2CCN(c3nnc4c(Cl)cccn34)CC2)c1,384.12328,[M-H]-,20.0,val,COc1cccc(NC(=O)C2CCN(c3nnc4c(Cl)cccn34)CC2)c1 +479392,COc1cccc(NC(=O)C2CCN(c3nnc4c(Cl)cccn34)CC2)c1,384.12328,[M-H]-,20.0,val,COc1cccc(NC(=O)C2CCN(c3nnc4c(Cl)cccn34)CC2)c1 +479393,COc1cccc(NC(=O)C2CCN(c3nnc4c(Cl)cccn34)CC2)c1,384.12328,[M-H]-,45.0,val,COc1cccc(NC(=O)C2CCN(c3nnc4c(Cl)cccn34)CC2)c1 +479394,COc1cccc(NC(=O)C2CCN(c3nnc4c(Cl)cccn34)CC2)c1,384.12328,[M-H]-,60.0,val,COc1cccc(NC(=O)C2CCN(c3nnc4c(Cl)cccn34)CC2)c1 +479395,COc1cccc(NC(=O)C2CCN(c3nnc4c(Cl)cccn34)CC2)c1,384.12328,[M-H]-,20.0,val,COc1cccc(NC(=O)C2CCN(c3nnc4c(Cl)cccn34)CC2)c1 +479396,COc1cccc(NC(=O)C2CCN(c3nnc4c(Cl)cccn34)CC2)c1,430.12876,[M+FA]-,20.0,val,COc1cccc(NC(=O)C2CCN(c3nnc4c(Cl)cccn34)CC2)c1 +479397,COc1cccc(NC(=O)C2CCN(c3nnc4c(Cl)cccn34)CC2)c1,430.12876,[M+FA]-,20.0,val,COc1cccc(NC(=O)C2CCN(c3nnc4c(Cl)cccn34)CC2)c1 +479398,COc1cccc(NC(=O)C2CCN(c3nnc4c(Cl)cccn34)CC2)c1,430.12876,[M+FA]-,60.0,val,COc1cccc(NC(=O)C2CCN(c3nnc4c(Cl)cccn34)CC2)c1 +479399,COc1cccc(NC(=O)C2CCN(c3nnc4c(Cl)cccn34)CC2)c1,430.12876,[M+FA]-,15.0,val,COc1cccc(NC(=O)C2CCN(c3nnc4c(Cl)cccn34)CC2)c1 +479400,COc1cccc(NC(=O)C2CCN(c3nnc4c(Cl)cccn34)CC2)c1,430.12876,[M+FA]-,20.0,val,COc1cccc(NC(=O)C2CCN(c3nnc4c(Cl)cccn34)CC2)c1 +479401,COc1cccc(NC(=O)C2CCN(c3nnc4c(Cl)cccn34)CC2)c1,386.13783,[M+H]+,20.0,val,COc1cccc(NC(=O)C2CCN(c3nnc4c(Cl)cccn34)CC2)c1 +479402,COc1cccc(NC(=O)C2CCN(c3nnc4c(Cl)cccn34)CC2)c1,386.13783,[M+H]+,20.0,val,COc1cccc(NC(=O)C2CCN(c3nnc4c(Cl)cccn34)CC2)c1 +479403,COc1cccc(NC(=O)C2CCN(c3nnc4c(Cl)cccn34)CC2)c1,386.13783,[M+H]+,60.0,val,COc1cccc(NC(=O)C2CCN(c3nnc4c(Cl)cccn34)CC2)c1 +479404,COc1cccc(NC(=O)C2CCN(c3nnc4c(Cl)cccn34)CC2)c1,386.13783,[M+H]+,30.0,val,COc1cccc(NC(=O)C2CCN(c3nnc4c(Cl)cccn34)CC2)c1 +479405,COc1cccc(NC(=O)C2CCN(c3nnc4c(Cl)cccn34)CC2)c1,386.13783,[M+H]+,20.0,val,COc1cccc(NC(=O)C2CCN(c3nnc4c(Cl)cccn34)CC2)c1 +479406,O=C(O)C1(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)CCCCC1,392.07288,[M-H]-,20.0,val,O=C(O)C1(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)CCCCC1 +479407,O=C(O)C1(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)CCCCC1,392.07288,[M-H]-,20.0,val,O=C(O)C1(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)CCCCC1 +479408,O=C(O)C1(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)CCCCC1,392.07288,[M-H]-,60.0,val,O=C(O)C1(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)CCCCC1 +479409,O=C(O)C1(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)CCCCC1,392.07288,[M-H]-,30.0,val,O=C(O)C1(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)CCCCC1 +479410,O=C(O)C1(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)CCCCC1,392.07288,[M-H]-,20.0,val,O=C(O)C1(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)CCCCC1 +479411,O=C(O)C1(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)CCCCC1,392.07288,[M-H]-,30.0,val,O=C(O)C1(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)CCCCC1 +479412,O=C(O)C1(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)CCCCC1,392.07288,[M-H]-,20.0,val,O=C(O)C1(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)CCCCC1 +479413,O=C(O)C1(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)CCCCC1,392.07288,[M-H]-,60.0,val,O=C(O)C1(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)CCCCC1 +479414,NS(=O)(=O)c1c(F)ccc(C(=O)N2CCCCC2Cc2ccc(F)cc2)c1,393.10899,[M-H]-,20.0,val,NS(=O)(=O)c1cc(C(=O)N2CCCCC2Cc2ccc(F)cc2)ccc1F +479415,NS(=O)(=O)c1c(F)ccc(C(=O)N2CCCCC2Cc2ccc(F)cc2)c1,393.10899,[M-H]-,20.0,val,NS(=O)(=O)c1cc(C(=O)N2CCCCC2Cc2ccc(F)cc2)ccc1F +479416,NS(=O)(=O)c1c(F)ccc(C(=O)N2CCCCC2Cc2ccc(F)cc2)c1,393.10899,[M-H]-,60.0,val,NS(=O)(=O)c1cc(C(=O)N2CCCCC2Cc2ccc(F)cc2)ccc1F +479417,NS(=O)(=O)c1c(F)ccc(C(=O)N2CCCCC2Cc2ccc(F)cc2)c1,393.10899,[M-H]-,20.0,val,NS(=O)(=O)c1cc(C(=O)N2CCCCC2Cc2ccc(F)cc2)ccc1F +479418,NS(=O)(=O)c1c(F)ccc(C(=O)N2CCCCC2Cc2ccc(F)cc2)c1,393.10899,[M-H]-,45.0,val,NS(=O)(=O)c1cc(C(=O)N2CCCCC2Cc2ccc(F)cc2)ccc1F +479419,NS(=O)(=O)c1c(F)ccc(C(=O)N2CCCCC2Cc2ccc(F)cc2)c1,393.10899,[M-H]-,60.0,val,NS(=O)(=O)c1cc(C(=O)N2CCCCC2Cc2ccc(F)cc2)ccc1F +479420,NS(=O)(=O)c1c(F)ccc(C(=O)N2CCCCC2Cc2ccc(F)cc2)c1,393.10899,[M-H]-,20.0,val,NS(=O)(=O)c1cc(C(=O)N2CCCCC2Cc2ccc(F)cc2)ccc1F +479421,NS(=O)(=O)c1c(F)ccc(C(=O)N2CCCCC2Cc2ccc(F)cc2)c1,393.10899,[M-H]-,45.0,val,NS(=O)(=O)c1cc(C(=O)N2CCCCC2Cc2ccc(F)cc2)ccc1F +479422,NS(=O)(=O)c1c(F)ccc(C(=O)N2CCCCC2Cc2ccc(F)cc2)c1,429.08567,[M+Cl]-,20.0,val,NS(=O)(=O)c1cc(C(=O)N2CCCCC2Cc2ccc(F)cc2)ccc1F +479423,NS(=O)(=O)c1c(F)ccc(C(=O)N2CCCCC2Cc2ccc(F)cc2)c1,429.08567,[M+Cl]-,20.0,val,NS(=O)(=O)c1cc(C(=O)N2CCCCC2Cc2ccc(F)cc2)ccc1F +479424,NS(=O)(=O)c1c(F)ccc(C(=O)N2CCCCC2Cc2ccc(F)cc2)c1,429.08567,[M+Cl]-,60.0,val,NS(=O)(=O)c1cc(C(=O)N2CCCCC2Cc2ccc(F)cc2)ccc1F +479425,NS(=O)(=O)c1c(F)ccc(C(=O)N2CCCCC2Cc2ccc(F)cc2)c1,429.08567,[M+Cl]-,15.0,val,NS(=O)(=O)c1cc(C(=O)N2CCCCC2Cc2ccc(F)cc2)ccc1F +479426,NS(=O)(=O)c1c(F)ccc(C(=O)N2CCCCC2Cc2ccc(F)cc2)c1,429.08567,[M+Cl]-,20.0,val,NS(=O)(=O)c1cc(C(=O)N2CCCCC2Cc2ccc(F)cc2)ccc1F +479427,NS(=O)(=O)c1c(F)ccc(C(=O)N2CCCCC2Cc2ccc(F)cc2)c1,439.11447,[M+FA]-,20.0,val,NS(=O)(=O)c1cc(C(=O)N2CCCCC2Cc2ccc(F)cc2)ccc1F +479428,NS(=O)(=O)c1c(F)ccc(C(=O)N2CCCCC2Cc2ccc(F)cc2)c1,439.11447,[M+FA]-,20.0,val,NS(=O)(=O)c1cc(C(=O)N2CCCCC2Cc2ccc(F)cc2)ccc1F +479429,NS(=O)(=O)c1c(F)ccc(C(=O)N2CCCCC2Cc2ccc(F)cc2)c1,439.11447,[M+FA]-,60.0,val,NS(=O)(=O)c1cc(C(=O)N2CCCCC2Cc2ccc(F)cc2)ccc1F +479430,NS(=O)(=O)c1c(F)ccc(C(=O)N2CCCCC2Cc2ccc(F)cc2)c1,439.11447,[M+FA]-,15.0,val,NS(=O)(=O)c1cc(C(=O)N2CCCCC2Cc2ccc(F)cc2)ccc1F +479431,NS(=O)(=O)c1c(F)ccc(C(=O)N2CCCCC2Cc2ccc(F)cc2)c1,439.11447,[M+FA]-,20.0,val,NS(=O)(=O)c1cc(C(=O)N2CCCCC2Cc2ccc(F)cc2)ccc1F +479432,NS(=O)(=O)c1c(F)ccc(C(=O)N2CCCCC2Cc2ccc(F)cc2)c1,395.12355,[M+H]+,20.0,val,NS(=O)(=O)c1cc(C(=O)N2CCCCC2Cc2ccc(F)cc2)ccc1F +479433,NS(=O)(=O)c1c(F)ccc(C(=O)N2CCCCC2Cc2ccc(F)cc2)c1,395.12355,[M+H]+,20.0,val,NS(=O)(=O)c1cc(C(=O)N2CCCCC2Cc2ccc(F)cc2)ccc1F +479434,NS(=O)(=O)c1c(F)ccc(C(=O)N2CCCCC2Cc2ccc(F)cc2)c1,395.12355,[M+H]+,60.0,val,NS(=O)(=O)c1cc(C(=O)N2CCCCC2Cc2ccc(F)cc2)ccc1F +479435,NS(=O)(=O)c1c(F)ccc(C(=O)N2CCCCC2Cc2ccc(F)cc2)c1,395.12355,[M+H]+,20.0,val,NS(=O)(=O)c1cc(C(=O)N2CCCCC2Cc2ccc(F)cc2)ccc1F +479436,NS(=O)(=O)c1c(F)ccc(C(=O)N2CCCCC2Cc2ccc(F)cc2)c1,395.12355,[M+H]+,45.0,val,NS(=O)(=O)c1cc(C(=O)N2CCCCC2Cc2ccc(F)cc2)ccc1F +479437,NS(=O)(=O)c1c(F)ccc(C(=O)N2CCCCC2Cc2ccc(F)cc2)c1,395.12355,[M+H]+,60.0,val,NS(=O)(=O)c1cc(C(=O)N2CCCCC2Cc2ccc(F)cc2)ccc1F +479438,NS(=O)(=O)c1c(F)ccc(C(=O)N2CCCCC2Cc2ccc(F)cc2)c1,395.12355,[M+H]+,20.0,val,NS(=O)(=O)c1cc(C(=O)N2CCCCC2Cc2ccc(F)cc2)ccc1F +479439,NS(=O)(=O)c1c(F)ccc(C(=O)N2CCCCC2Cc2ccc(F)cc2)c1,395.12355,[M+H]+,45.0,val,NS(=O)(=O)c1cc(C(=O)N2CCCCC2Cc2ccc(F)cc2)ccc1F +479440,Cc1cc2c(c(=O)n3CCCCCc3n2)n1Cc1ccc(F)cc1,326.16632,[M+H]+,20.0,val,Cc1cc2nc3n(c(=O)c2n1Cc1ccc(F)cc1)CCCCC3 +479441,Cc1cc2c(c(=O)n3CCCCCc3n2)n1Cc1ccc(F)cc1,326.16632,[M+H]+,20.0,val,Cc1cc2nc3n(c(=O)c2n1Cc1ccc(F)cc1)CCCCC3 +479442,Cc1cc2c(c(=O)n3CCCCCc3n2)n1Cc1ccc(F)cc1,326.16632,[M+H]+,60.0,val,Cc1cc2nc3n(c(=O)c2n1Cc1ccc(F)cc1)CCCCC3 +479443,Cc1cc2c(c(=O)n3CCCCCc3n2)n1Cc1ccc(F)cc1,326.16632,[M+H]+,20.0,val,Cc1cc2nc3n(c(=O)c2n1Cc1ccc(F)cc1)CCCCC3 +479444,Cc1cc2c(c(=O)n3CCCCCc3n2)n1Cc1ccc(F)cc1,326.16632,[M+H]+,60.0,val,Cc1cc2nc3n(c(=O)c2n1Cc1ccc(F)cc1)CCCCC3 +479445,Cc1cc2c(c(=O)n3CCCCCc3n2)n1Cc1ccc(F)cc1,326.16632,[M+H]+,20.0,val,Cc1cc2nc3n(c(=O)c2n1Cc1ccc(F)cc1)CCCCC3 +479446,Cc1cc2nc3n(c(=O)c2n1Cc1ccc(F)cc1)CCCCC3,326.16632,[M+H]+,20.0,val,Cc1cc2nc3n(c(=O)c2n1Cc1ccc(F)cc1)CCCCC3 +479447,Cc1cc2nc3n(c(=O)c2n1Cc1ccc(F)cc1)CCCCC3,326.16632,[M+H]+,20.0,val,Cc1cc2nc3n(c(=O)c2n1Cc1ccc(F)cc1)CCCCC3 +479448,Cc1cc2nc3n(c(=O)c2n1Cc1ccc(F)cc1)CCCCC3,326.16632,[M+H]+,60.0,val,Cc1cc2nc3n(c(=O)c2n1Cc1ccc(F)cc1)CCCCC3 +479449,Cc1cc2nc3n(c(=O)c2n1Cc1ccc(F)cc1)CCCCC3,326.16632,[M+H]+,20.0,val,Cc1cc2nc3n(c(=O)c2n1Cc1ccc(F)cc1)CCCCC3 +479450,Cc1cc2nc3n(c(=O)c2n1Cc1ccc(F)cc1)CCCCC3,326.16632,[M+H]+,60.0,val,Cc1cc2nc3n(c(=O)c2n1Cc1ccc(F)cc1)CCCCC3 +479451,CCOc1ccc(C(=O)N2CCOC(c3cc(F)ccc3)C2)cc1,330.15,[M+H]+,20.0,val,CCOc1ccc(C(=O)N2CCOC(c3cccc(F)c3)C2)cc1 +479452,CCOc1ccc(C(=O)N2CCOC(c3cc(F)ccc3)C2)cc1,330.15,[M+H]+,20.0,val,CCOc1ccc(C(=O)N2CCOC(c3cccc(F)c3)C2)cc1 +479453,CCOc1ccc(C(=O)N2CCOC(c3cc(F)ccc3)C2)cc1,330.15,[M+H]+,60.0,val,CCOc1ccc(C(=O)N2CCOC(c3cccc(F)c3)C2)cc1 +479454,CCOc1ccc(C(=O)N2CCOC(c3cc(F)ccc3)C2)cc1,330.15,[M+H]+,30.0,val,CCOc1ccc(C(=O)N2CCOC(c3cccc(F)c3)C2)cc1 +479455,CCOc1ccc(C(=O)N2CCOC(c3cc(F)ccc3)C2)cc1,330.15,[M+H]+,20.0,val,CCOc1ccc(C(=O)N2CCOC(c3cccc(F)c3)C2)cc1 +479456,CCOc1ccc(C(=O)N2CCOC(c3cc(F)ccc3)C2)cc1,330.15,[M+H]+,60.0,val,CCOc1ccc(C(=O)N2CCOC(c3cccc(F)c3)C2)cc1 +479457,CCOc1ccc(C(=O)N2CCOC(c3cc(F)ccc3)C2)cc1,330.15,[M+H]+,30.0,val,CCOc1ccc(C(=O)N2CCOC(c3cccc(F)c3)C2)cc1 +479458,CCOc1ccc(C(=O)N2CCOC(c3cc(F)ccc3)C2)cc1,330.15,[M+H]+,20.0,val,CCOc1ccc(C(=O)N2CCOC(c3cccc(F)c3)C2)cc1 +479459,COc1c(C(=O)N2CCC(c3cc(F)ccc3)C2)c(OC)ccc1,330.15,[M+H]+,20.0,val,COc1cccc(OC)c1C(=O)N1CCC(c2cccc(F)c2)C1 +479460,COc1c(C(=O)N2CCC(c3cc(F)ccc3)C2)c(OC)ccc1,330.15,[M+H]+,20.0,val,COc1cccc(OC)c1C(=O)N1CCC(c2cccc(F)c2)C1 +479461,COc1c(C(=O)N2CCC(c3cc(F)ccc3)C2)c(OC)ccc1,330.15,[M+H]+,30.0,val,COc1cccc(OC)c1C(=O)N1CCC(c2cccc(F)c2)C1 +479462,COc1c(C(=O)N2CCC(c3cc(F)ccc3)C2)c(OC)ccc1,330.15,[M+H]+,60.0,val,COc1cccc(OC)c1C(=O)N1CCC(c2cccc(F)c2)C1 +479463,COc1c(C(=O)N2CCC(c3cc(F)ccc3)C2)c(OC)ccc1,330.15,[M+H]+,15.0,val,COc1cccc(OC)c1C(=O)N1CCC(c2cccc(F)c2)C1 +479464,COc1c(C(=O)N2CCC(c3cc(F)ccc3)C2)c(OC)ccc1,330.15,[M+H]+,20.0,val,COc1cccc(OC)c1C(=O)N1CCC(c2cccc(F)c2)C1 +479465,COc1c(C(=O)N2CCC(c3cc(F)ccc3)C2)c(OC)ccc1,330.15,[M+H]+,60.0,val,COc1cccc(OC)c1C(=O)N1CCC(c2cccc(F)c2)C1 +479466,COc1c(C(=O)N2CCC(c3cc(F)ccc3)C2)c(OC)ccc1,330.15,[M+H]+,20.0,val,COc1cccc(OC)c1C(=O)N1CCC(c2cccc(F)c2)C1 +479467,Fc1ccc([C@@H]2CCNC[C@H]2COc2cc3c(cc2)OCO3)cc1,330.15,[M+H]+,20.0,val,Fc1ccc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)cc1 +479468,Fc1ccc([C@@H]2CCNC[C@H]2COc2cc3c(cc2)OCO3)cc1,330.15,[M+H]+,20.0,val,Fc1ccc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)cc1 +479469,Fc1ccc([C@@H]2CCNC[C@H]2COc2cc3c(cc2)OCO3)cc1,330.15,[M+H]+,60.0,val,Fc1ccc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)cc1 +479470,Fc1ccc([C@@H]2CCNC[C@H]2COc2cc3c(cc2)OCO3)cc1,330.15,[M+H]+,20.0,val,Fc1ccc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)cc1 +479471,Fc1ccc([C@@H]2CCNC[C@H]2COc2cc3c(cc2)OCO3)cc1,330.15,[M+H]+,45.0,val,Fc1ccc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)cc1 +479472,Fc1ccc([C@@H]2CCNC[C@H]2COc2cc3c(cc2)OCO3)cc1,330.15,[M+H]+,20.0,val,Fc1ccc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)cc1 +479473,Fc1ccc([C@@H]2CCNC[C@H]2COc2cc3c(cc2)OCO3)cc1,330.15,[M+H]+,20.0,val,Fc1ccc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)cc1 +479474,Fc1ccc([C@@H]2CCNC[C@H]2COc2cc3c(cc2)OCO3)cc1,330.15,[M+H]+,60.0,val,Fc1ccc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)cc1 +479475,Fc1ccc([C@@H]2CCNC[C@H]2COc2cc3c(cc2)OCO3)cc1,330.15,[M+H]+,20.0,val,Fc1ccc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)cc1 +479476,Fc1ccc([C@@H]2CCNC[C@H]2COc2cc3c(cc2)OCO3)cc1,330.15,[M+H]+,45.0,val,Fc1ccc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)cc1 +479477,Fc1ccc([C@@H]2CCNC[C@H]2COc2cc3c(cc2)OCO3)cc1,330.15,[M+H]+,60.0,val,Fc1ccc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)cc1 +479478,Fc1ccc([C@@H]2CCNC[C@H]2COc2cc3c(cc2)OCO3)cc1,330.15,[M+H]+,20.0,val,Fc1ccc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)cc1 +479479,Fc1ccc([C@@H]2CCNC[C@H]2COc2cc3c(cc2)OCO3)cc1,330.15,[M+H]+,45.0,val,Fc1ccc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)cc1 +479480,COc1ccc(C(=O)NCC(O)(c2ccccc2)C2CC2)cc1F,328.13545,[M-H]-,20.0,val,COc1ccc(C(=O)NCC(O)(c2ccccc2)C2CC2)cc1F +479481,COc1ccc(C(=O)NCC(O)(c2ccccc2)C2CC2)cc1F,328.13545,[M-H]-,20.0,val,COc1ccc(C(=O)NCC(O)(c2ccccc2)C2CC2)cc1F +479482,COc1ccc(C(=O)NCC(O)(c2ccccc2)C2CC2)cc1F,328.13545,[M-H]-,60.0,val,COc1ccc(C(=O)NCC(O)(c2ccccc2)C2CC2)cc1F +479483,COc1ccc(C(=O)NCC(O)(c2ccccc2)C2CC2)cc1F,328.13545,[M-H]-,30.0,val,COc1ccc(C(=O)NCC(O)(c2ccccc2)C2CC2)cc1F +479484,COc1ccc(C(=O)NCC(O)(c2ccccc2)C2CC2)cc1F,328.13545,[M-H]-,20.0,val,COc1ccc(C(=O)NCC(O)(c2ccccc2)C2CC2)cc1F +479485,COc1ccc(C(=O)NCC(O)(c2ccccc2)C2CC2)cc1F,328.13545,[M-H]-,30.0,val,COc1ccc(C(=O)NCC(O)(c2ccccc2)C2CC2)cc1F +479486,COc1ccc(C(=O)NCC(O)(c2ccccc2)C2CC2)cc1F,328.13545,[M-H]-,20.0,val,COc1ccc(C(=O)NCC(O)(c2ccccc2)C2CC2)cc1F +479487,COc1ccc(C(=O)NCC(O)(c2ccccc2)C2CC2)cc1F,328.13545,[M-H]-,60.0,val,COc1ccc(C(=O)NCC(O)(c2ccccc2)C2CC2)cc1F +479488,COc1ccc(C(=O)NCC(O)(c2ccccc2)C2CC2)cc1F,374.14092,[M+FA]-,20.0,val,COc1ccc(C(=O)NCC(O)(c2ccccc2)C2CC2)cc1F +479489,COc1ccc(C(=O)NCC(O)(c2ccccc2)C2CC2)cc1F,374.14092,[M+FA]-,20.0,val,COc1ccc(C(=O)NCC(O)(c2ccccc2)C2CC2)cc1F +479490,COc1ccc(C(=O)NCC(O)(c2ccccc2)C2CC2)cc1F,374.14092,[M+FA]-,60.0,val,COc1ccc(C(=O)NCC(O)(c2ccccc2)C2CC2)cc1F +479491,COc1ccc(C(=O)NCC(O)(c2ccccc2)C2CC2)cc1F,374.14092,[M+FA]-,15.0,val,COc1ccc(C(=O)NCC(O)(c2ccccc2)C2CC2)cc1F +479492,COc1ccc(C(=O)NCC(O)(c2ccccc2)C2CC2)cc1F,374.14092,[M+FA]-,20.0,val,COc1ccc(C(=O)NCC(O)(c2ccccc2)C2CC2)cc1F +479493,COc1ccc(C(=O)NCC(O)(c2ccccc2)C2CC2)cc1F,374.14092,[M+FA]-,20.0,val,COc1ccc(C(=O)NCC(O)(c2ccccc2)C2CC2)cc1F +479494,COc1ccc(C(=O)NCC(O)(c2ccccc2)C2CC2)cc1F,374.14092,[M+FA]-,15.0,val,COc1ccc(C(=O)NCC(O)(c2ccccc2)C2CC2)cc1F +479495,COc1ccc(C(=O)NCC(O)(c2ccccc2)C2CC2)cc1F,374.14092,[M+FA]-,60.0,val,COc1ccc(C(=O)NCC(O)(c2ccccc2)C2CC2)cc1F +479496,COc1ccc(C(=O)NCC(O)(c2ccccc2)C2CC2)cc1F,312.13944,[M+H-H2O]+,20.0,val,COc1ccc(C(=O)NCC(O)(c2ccccc2)C2CC2)cc1F +479497,COc1ccc(C(=O)NCC(O)(c2ccccc2)C2CC2)cc1F,312.13944,[M+H-H2O]+,20.0,val,COc1ccc(C(=O)NCC(O)(c2ccccc2)C2CC2)cc1F +479498,COc1ccc(C(=O)NCC(O)(c2ccccc2)C2CC2)cc1F,312.13944,[M+H-H2O]+,60.0,val,COc1ccc(C(=O)NCC(O)(c2ccccc2)C2CC2)cc1F +479499,COc1ccc(C(=O)NCC(O)(c2ccccc2)C2CC2)cc1F,312.13944,[M+H-H2O]+,30.0,val,COc1ccc(C(=O)NCC(O)(c2ccccc2)C2CC2)cc1F +479500,COc1ccc(C(=O)NCC(O)(c2ccccc2)C2CC2)cc1F,312.13944,[M+H-H2O]+,20.0,val,COc1ccc(C(=O)NCC(O)(c2ccccc2)C2CC2)cc1F +479501,COc1ccc(C(=O)NCC(O)(c2ccccc2)C2CC2)cc1F,330.15,[M+H]+,20.0,val,COc1ccc(C(=O)NCC(O)(c2ccccc2)C2CC2)cc1F +479502,COc1ccc(C(=O)NCC(O)(c2ccccc2)C2CC2)cc1F,330.15,[M+H]+,20.0,val,COc1ccc(C(=O)NCC(O)(c2ccccc2)C2CC2)cc1F +479503,COc1ccc(C(=O)NCC(O)(c2ccccc2)C2CC2)cc1F,330.15,[M+H]+,45.0,val,COc1ccc(C(=O)NCC(O)(c2ccccc2)C2CC2)cc1F +479504,COc1ccc(C(=O)NCC(O)(c2ccccc2)C2CC2)cc1F,330.15,[M+H]+,60.0,val,COc1ccc(C(=O)NCC(O)(c2ccccc2)C2CC2)cc1F +479505,COc1ccc(C(=O)NCC(O)(c2ccccc2)C2CC2)cc1F,330.15,[M+H]+,20.0,val,COc1ccc(C(=O)NCC(O)(c2ccccc2)C2CC2)cc1F +479506,CCc1c(C)nc(SCC(=O)Nc2nc(-c3ccc(OC)cc3)cs2)[nH]c1=O,415.09041,[M-H]-,20.0,val,CCc1c(C)nc(SCC(=O)Nc2nc(-c3ccc(OC)cc3)cs2)[nH]c1=O +479507,CCc1c(C)nc(SCC(=O)Nc2nc(-c3ccc(OC)cc3)cs2)[nH]c1=O,415.09041,[M-H]-,20.0,val,CCc1c(C)nc(SCC(=O)Nc2nc(-c3ccc(OC)cc3)cs2)[nH]c1=O +479508,CCc1c(C)nc(SCC(=O)Nc2nc(-c3ccc(OC)cc3)cs2)[nH]c1=O,415.09041,[M-H]-,60.0,val,CCc1c(C)nc(SCC(=O)Nc2nc(-c3ccc(OC)cc3)cs2)[nH]c1=O +479509,CCc1c(C)nc(SCC(=O)Nc2nc(-c3ccc(OC)cc3)cs2)[nH]c1=O,415.09041,[M-H]-,15.0,val,CCc1c(C)nc(SCC(=O)Nc2nc(-c3ccc(OC)cc3)cs2)[nH]c1=O +479510,CCc1c(C)nc(SCC(=O)Nc2nc(-c3ccc(OC)cc3)cs2)[nH]c1=O,415.09041,[M-H]-,20.0,val,CCc1c(C)nc(SCC(=O)Nc2nc(-c3ccc(OC)cc3)cs2)[nH]c1=O +479511,CCc1c(C)nc(SCC(=O)Nc2nc(-c3ccc(OC)cc3)cs2)[nH]c1=O,415.09041,[M-H]-,60.0,val,CCc1c(C)nc(SCC(=O)Nc2nc(-c3ccc(OC)cc3)cs2)[nH]c1=O +479512,CCc1c(C)nc(SCC(=O)Nc2nc(-c3ccc(OC)cc3)cs2)[nH]c1=O,415.09041,[M-H]-,15.0,val,CCc1c(C)nc(SCC(=O)Nc2nc(-c3ccc(OC)cc3)cs2)[nH]c1=O +479513,CCc1c(C)nc(SCC(=O)Nc2nc(-c3ccc(OC)cc3)cs2)[nH]c1=O,415.09041,[M-H]-,20.0,val,CCc1c(C)nc(SCC(=O)Nc2nc(-c3ccc(OC)cc3)cs2)[nH]c1=O +479514,CCc1c(C)nc(SCC(=O)Nc2nc(-c3ccc(OC)cc3)cs2)[nH]c1=O,417.10496,[M+H]+,20.0,val,CCc1c(C)nc(SCC(=O)Nc2nc(-c3ccc(OC)cc3)cs2)[nH]c1=O +479515,CCc1c(C)nc(SCC(=O)Nc2nc(-c3ccc(OC)cc3)cs2)[nH]c1=O,417.10496,[M+H]+,20.0,val,CCc1c(C)nc(SCC(=O)Nc2nc(-c3ccc(OC)cc3)cs2)[nH]c1=O +479516,CCc1c(C)nc(SCC(=O)Nc2nc(-c3ccc(OC)cc3)cs2)[nH]c1=O,417.10496,[M+H]+,60.0,val,CCc1c(C)nc(SCC(=O)Nc2nc(-c3ccc(OC)cc3)cs2)[nH]c1=O +479517,CCc1c(C)nc(SCC(=O)Nc2nc(-c3ccc(OC)cc3)cs2)[nH]c1=O,417.10496,[M+H]+,15.0,val,CCc1c(C)nc(SCC(=O)Nc2nc(-c3ccc(OC)cc3)cs2)[nH]c1=O +479518,CCc1c(C)nc(SCC(=O)Nc2nc(-c3ccc(OC)cc3)cs2)[nH]c1=O,417.10496,[M+H]+,20.0,val,CCc1c(C)nc(SCC(=O)Nc2nc(-c3ccc(OC)cc3)cs2)[nH]c1=O +479519,CC(C)(C(=O)NCc1cc2c(CCC2)[nH]c1=O)c1ccccc1Br,387.07136,[M-H]-,20.0,val,CC(C)(C(=O)NCc1cc2c([nH]c1=O)CCC2)c1ccccc1Br +479520,CC(C)(C(=O)NCc1cc2c(CCC2)[nH]c1=O)c1ccccc1Br,387.07136,[M-H]-,20.0,val,CC(C)(C(=O)NCc1cc2c([nH]c1=O)CCC2)c1ccccc1Br +479521,CC(C)(C(=O)NCc1cc2c(CCC2)[nH]c1=O)c1ccccc1Br,387.07136,[M-H]-,60.0,val,CC(C)(C(=O)NCc1cc2c([nH]c1=O)CCC2)c1ccccc1Br +479522,CC(C)(C(=O)NCc1cc2c(CCC2)[nH]c1=O)c1ccccc1Br,387.07136,[M-H]-,30.0,val,CC(C)(C(=O)NCc1cc2c([nH]c1=O)CCC2)c1ccccc1Br +479523,CC(C)(C(=O)NCc1cc2c(CCC2)[nH]c1=O)c1ccccc1Br,387.07136,[M-H]-,20.0,val,CC(C)(C(=O)NCc1cc2c([nH]c1=O)CCC2)c1ccccc1Br +479524,Cn1cc(C(=O)N2CCCCC2Cc2ccccc2Br)ccc1=O,389.08592,[M+H]+,20.0,val,Cn1cc(C(=O)N2CCCCC2Cc2ccccc2Br)ccc1=O +479525,Cn1cc(C(=O)N2CCCCC2Cc2ccccc2Br)ccc1=O,389.08592,[M+H]+,20.0,val,Cn1cc(C(=O)N2CCCCC2Cc2ccccc2Br)ccc1=O +479526,Cn1cc(C(=O)N2CCCCC2Cc2ccccc2Br)ccc1=O,389.08592,[M+H]+,60.0,val,Cn1cc(C(=O)N2CCCCC2Cc2ccccc2Br)ccc1=O +479527,Cn1cc(C(=O)N2CCCCC2Cc2ccccc2Br)ccc1=O,389.08592,[M+H]+,20.0,val,Cn1cc(C(=O)N2CCCCC2Cc2ccccc2Br)ccc1=O +479528,Cn1cc(C(=O)N2CCCCC2Cc2ccccc2Br)ccc1=O,389.08592,[M+H]+,45.0,val,Cn1cc(C(=O)N2CCCCC2Cc2ccccc2Br)ccc1=O +479529,CC(C)(C(=O)NCc1cc2c(CCC2)[nH]c1=O)c1ccccc1Br,389.08592,[M+H]+,20.0,val,CC(C)(C(=O)NCc1cc2c([nH]c1=O)CCC2)c1ccccc1Br +479530,CC(C)(C(=O)NCc1cc2c(CCC2)[nH]c1=O)c1ccccc1Br,389.08592,[M+H]+,20.0,val,CC(C)(C(=O)NCc1cc2c([nH]c1=O)CCC2)c1ccccc1Br +479531,CC(C)(C(=O)NCc1cc2c(CCC2)[nH]c1=O)c1ccccc1Br,389.08592,[M+H]+,60.0,val,CC(C)(C(=O)NCc1cc2c([nH]c1=O)CCC2)c1ccccc1Br +479532,CC(C)(C(=O)NCc1cc2c(CCC2)[nH]c1=O)c1ccccc1Br,389.08592,[M+H]+,30.0,val,CC(C)(C(=O)NCc1cc2c([nH]c1=O)CCC2)c1ccccc1Br +479533,CC(C)(C(=O)NCc1cc2c(CCC2)[nH]c1=O)c1ccccc1Br,389.08592,[M+H]+,20.0,val,CC(C)(C(=O)NCc1cc2c([nH]c1=O)CCC2)c1ccccc1Br +479534,COc1ccc(Br)cc1C1C(C(=O)OC(C)C)=C(C)N=C2SCCC(=O)N21,453.04782,[M+H]+,20.0,val,COc1ccc(Br)cc1C1C(C(=O)OC(C)C)=C(C)N=C2SCCC(=O)N21 +479535,COc1ccc(Br)cc1C1C(C(=O)OC(C)C)=C(C)N=C2SCCC(=O)N21,453.04782,[M+H]+,20.0,val,COc1ccc(Br)cc1C1C(C(=O)OC(C)C)=C(C)N=C2SCCC(=O)N21 +479536,COc1ccc(Br)cc1C1C(C(=O)OC(C)C)=C(C)N=C2SCCC(=O)N21,453.04782,[M+H]+,60.0,val,COc1ccc(Br)cc1C1C(C(=O)OC(C)C)=C(C)N=C2SCCC(=O)N21 +479537,COc1ccc(Br)cc1C1C(C(=O)OC(C)C)=C(C)N=C2SCCC(=O)N21,453.04782,[M+H]+,30.0,val,COc1ccc(Br)cc1C1C(C(=O)OC(C)C)=C(C)N=C2SCCC(=O)N21 +479538,COc1ccc(Br)cc1C1C(C(=O)OC(C)C)=C(C)N=C2SCCC(=O)N21,453.04782,[M+H]+,20.0,val,COc1ccc(Br)cc1C1C(C(=O)OC(C)C)=C(C)N=C2SCCC(=O)N21 +479539,COC(=O)CCNC(=O)C(Cc1ccccc1)NC(=O)c1nc(SC)ncc1Cl,437.10448,[M+H]+,20.0,val,COC(=O)CCNC(=O)C(Cc1ccccc1)NC(=O)c1nc(SC)ncc1Cl +479540,COC(=O)CCNC(=O)C(Cc1ccccc1)NC(=O)c1nc(SC)ncc1Cl,437.10448,[M+H]+,20.0,val,COC(=O)CCNC(=O)C(Cc1ccccc1)NC(=O)c1nc(SC)ncc1Cl +479541,COC(=O)CCNC(=O)C(Cc1ccccc1)NC(=O)c1nc(SC)ncc1Cl,437.10448,[M+H]+,60.0,val,COC(=O)CCNC(=O)C(Cc1ccccc1)NC(=O)c1nc(SC)ncc1Cl +479542,COC(=O)CCNC(=O)C(Cc1ccccc1)NC(=O)c1nc(SC)ncc1Cl,437.10448,[M+H]+,15.0,val,COC(=O)CCNC(=O)C(Cc1ccccc1)NC(=O)c1nc(SC)ncc1Cl +479543,COC(=O)CCNC(=O)C(Cc1ccccc1)NC(=O)c1nc(SC)ncc1Cl,437.10448,[M+H]+,20.0,val,COC(=O)CCNC(=O)C(Cc1ccccc1)NC(=O)c1nc(SC)ncc1Cl +479544,COc1ccc(Cl)cc1NC(=O)NCCN1c2ccccc2N(C2CC2)S1(=O)=O,435.08993,[M-H]-,20.0,val,COc1ccc(Cl)cc1NC(=O)NCCN1c2ccccc2N(C2CC2)S1(=O)=O +479545,COc1ccc(Cl)cc1NC(=O)NCCN1c2ccccc2N(C2CC2)S1(=O)=O,435.08993,[M-H]-,20.0,val,COc1ccc(Cl)cc1NC(=O)NCCN1c2ccccc2N(C2CC2)S1(=O)=O +479546,COc1ccc(Cl)cc1NC(=O)NCCN1c2ccccc2N(C2CC2)S1(=O)=O,435.08993,[M-H]-,60.0,val,COc1ccc(Cl)cc1NC(=O)NCCN1c2ccccc2N(C2CC2)S1(=O)=O +479547,COc1ccc(Cl)cc1NC(=O)NCCN1c2ccccc2N(C2CC2)S1(=O)=O,435.08993,[M-H]-,15.0,val,COc1ccc(Cl)cc1NC(=O)NCCN1c2ccccc2N(C2CC2)S1(=O)=O +479548,COc1ccc(Cl)cc1NC(=O)NCCN1c2ccccc2N(C2CC2)S1(=O)=O,435.08993,[M-H]-,20.0,val,COc1ccc(Cl)cc1NC(=O)NCCN1c2ccccc2N(C2CC2)S1(=O)=O +479549,COc1ccc(Cl)cc1NC(=O)NCCN1c2ccccc2N(C2CC2)S1(=O)=O,435.08993,[M-H]-,15.0,val,COc1ccc(Cl)cc1NC(=O)NCCN1c2ccccc2N(C2CC2)S1(=O)=O +479550,COc1ccc(Cl)cc1NC(=O)NCCN1c2ccccc2N(C2CC2)S1(=O)=O,435.08993,[M-H]-,20.0,val,COc1ccc(Cl)cc1NC(=O)NCCN1c2ccccc2N(C2CC2)S1(=O)=O +479551,COc1ccc(Cl)cc1NC(=O)NCCN1c2ccccc2N(C2CC2)S1(=O)=O,435.08993,[M-H]-,60.0,val,COc1ccc(Cl)cc1NC(=O)NCCN1c2ccccc2N(C2CC2)S1(=O)=O +479552,COc1ccc(Cl)cc1NC(=O)NCCN1c2ccccc2N(C2CC2)S1(=O)=O,471.0666,[M+Cl]-,20.0,val,COc1ccc(Cl)cc1NC(=O)NCCN1c2ccccc2N(C2CC2)S1(=O)=O +479553,COc1ccc(Cl)cc1NC(=O)NCCN1c2ccccc2N(C2CC2)S1(=O)=O,471.0666,[M+Cl]-,20.0,val,COc1ccc(Cl)cc1NC(=O)NCCN1c2ccccc2N(C2CC2)S1(=O)=O +479554,COc1ccc(Cl)cc1NC(=O)NCCN1c2ccccc2N(C2CC2)S1(=O)=O,471.0666,[M+Cl]-,15.0,val,COc1ccc(Cl)cc1NC(=O)NCCN1c2ccccc2N(C2CC2)S1(=O)=O +479555,COc1ccc(Cl)cc1NC(=O)NCCN1c2ccccc2N(C2CC2)S1(=O)=O,481.09541,[M+FA]-,20.0,val,COc1ccc(Cl)cc1NC(=O)NCCN1c2ccccc2N(C2CC2)S1(=O)=O +479556,COc1ccc(Cl)cc1NC(=O)NCCN1c2ccccc2N(C2CC2)S1(=O)=O,481.09541,[M+FA]-,20.0,val,COc1ccc(Cl)cc1NC(=O)NCCN1c2ccccc2N(C2CC2)S1(=O)=O +479557,COc1ccc(Cl)cc1NC(=O)NCCN1c2ccccc2N(C2CC2)S1(=O)=O,481.09541,[M+FA]-,60.0,val,COc1ccc(Cl)cc1NC(=O)NCCN1c2ccccc2N(C2CC2)S1(=O)=O +479558,COc1ccc(Cl)cc1NC(=O)NCCN1c2ccccc2N(C2CC2)S1(=O)=O,481.09541,[M+FA]-,15.0,val,COc1ccc(Cl)cc1NC(=O)NCCN1c2ccccc2N(C2CC2)S1(=O)=O +479559,COc1ccc(Cl)cc1NC(=O)NCCN1c2ccccc2N(C2CC2)S1(=O)=O,481.09541,[M+FA]-,20.0,val,COc1ccc(Cl)cc1NC(=O)NCCN1c2ccccc2N(C2CC2)S1(=O)=O +479560,COc1ccc(Cl)cc1NC(=O)NCCN1c2ccccc2N(C2CC2)S1(=O)=O,481.09541,[M+FA]-,60.0,val,COc1ccc(Cl)cc1NC(=O)NCCN1c2ccccc2N(C2CC2)S1(=O)=O +479561,COc1ccc(Cl)cc1NC(=O)NCCN1c2ccccc2N(C2CC2)S1(=O)=O,481.09541,[M+FA]-,20.0,val,COc1ccc(Cl)cc1NC(=O)NCCN1c2ccccc2N(C2CC2)S1(=O)=O +479562,COc1ccc(Cl)cc1NC(=O)NCCN1c2ccccc2N(C2CC2)S1(=O)=O,481.09541,[M+FA]-,15.0,val,COc1ccc(Cl)cc1NC(=O)NCCN1c2ccccc2N(C2CC2)S1(=O)=O +479563,COc1ccc(Cl)cc1NC(=O)NCCN1c2ccccc2N(C2CC2)S1(=O)=O,437.10448,[M+H]+,20.0,val,COc1ccc(Cl)cc1NC(=O)NCCN1c2ccccc2N(C2CC2)S1(=O)=O +479564,COc1ccc(Cl)cc1NC(=O)NCCN1c2ccccc2N(C2CC2)S1(=O)=O,437.10448,[M+H]+,20.0,val,COc1ccc(Cl)cc1NC(=O)NCCN1c2ccccc2N(C2CC2)S1(=O)=O +479565,COc1ccc(Cl)cc1NC(=O)NCCN1c2ccccc2N(C2CC2)S1(=O)=O,437.10448,[M+H]+,60.0,val,COc1ccc(Cl)cc1NC(=O)NCCN1c2ccccc2N(C2CC2)S1(=O)=O +479566,COc1ccc(Cl)cc1NC(=O)NCCN1c2ccccc2N(C2CC2)S1(=O)=O,437.10448,[M+H]+,15.0,val,COc1ccc(Cl)cc1NC(=O)NCCN1c2ccccc2N(C2CC2)S1(=O)=O +479567,COc1ccc(Cl)cc1NC(=O)NCCN1c2ccccc2N(C2CC2)S1(=O)=O,437.10448,[M+H]+,20.0,val,COc1ccc(Cl)cc1NC(=O)NCCN1c2ccccc2N(C2CC2)S1(=O)=O +479568,COc1ccc(Cl)cc1NC(=O)NCCN1c2ccccc2N(C2CC2)S1(=O)=O,437.10448,[M+H]+,15.0,val,COc1ccc(Cl)cc1NC(=O)NCCN1c2ccccc2N(C2CC2)S1(=O)=O +479569,COc1ccc(Cl)cc1NC(=O)NCCN1c2ccccc2N(C2CC2)S1(=O)=O,437.10448,[M+H]+,20.0,val,COc1ccc(Cl)cc1NC(=O)NCCN1c2ccccc2N(C2CC2)S1(=O)=O +479570,COc1ccc(Cl)cc1NC(=O)NCCN1c2ccccc2N(C2CC2)S1(=O)=O,437.10448,[M+H]+,60.0,val,COc1ccc(Cl)cc1NC(=O)NCCN1c2ccccc2N(C2CC2)S1(=O)=O +479571,CNc1c2c(Cl)c[nH]c2nc(Nc2c(OC)cc(C(=O)N3CCOCC3)cc2)n1,417.14364,[M+H]+,20.0,val,CNc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2OC)nc2[nH]cc(Cl)c12 +479572,CNc1c2c(Cl)c[nH]c2nc(Nc2c(OC)cc(C(=O)N3CCOCC3)cc2)n1,417.14364,[M+H]+,20.0,val,CNc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2OC)nc2[nH]cc(Cl)c12 +479573,CNc1c2c(Cl)c[nH]c2nc(Nc2c(OC)cc(C(=O)N3CCOCC3)cc2)n1,417.14364,[M+H]+,60.0,val,CNc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2OC)nc2[nH]cc(Cl)c12 +479574,CNc1c2c(Cl)c[nH]c2nc(Nc2c(OC)cc(C(=O)N3CCOCC3)cc2)n1,417.14364,[M+H]+,15.0,val,CNc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2OC)nc2[nH]cc(Cl)c12 +479575,CNc1c2c(Cl)c[nH]c2nc(Nc2c(OC)cc(C(=O)N3CCOCC3)cc2)n1,417.14364,[M+H]+,20.0,val,CNc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2OC)nc2[nH]cc(Cl)c12 +479576,CNc1c2c(Cl)c[nH]c2nc(Nc2c(OC)cc(C(=O)N3CCOCC3)cc2)n1,417.14364,[M+H]+,45.0,val,CNc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2OC)nc2[nH]cc(Cl)c12 +479577,CNc1c2c(Cl)c[nH]c2nc(Nc2c(OC)cc(C(=O)N3CCOCC3)cc2)n1,417.14364,[M+H]+,60.0,val,CNc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2OC)nc2[nH]cc(Cl)c12 +479578,CNc1c2c(Cl)c[nH]c2nc(Nc2c(OC)cc(C(=O)N3CCOCC3)cc2)n1,417.14364,[M+H]+,20.0,val,CNc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2OC)nc2[nH]cc(Cl)c12 +479579,OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O,379.09539,[M-H]-,20.0,val,OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O +479580,OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O,379.09539,[M-H]-,20.0,val,OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O +479581,OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O,379.09539,[M-H]-,60.0,val,OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O +479582,OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O,379.09539,[M-H]-,30.0,val,OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O +479583,OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O,379.09539,[M-H]-,20.0,val,OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O +479584,OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O,379.09539,[M-H]-,30.0,val,OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O +479585,OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O,379.09539,[M-H]-,20.0,val,OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O +479586,OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O,379.09539,[M-H]-,60.0,val,OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O +479587,OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O,415.07207,[M+Cl]-,20.0,val,OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O +479588,OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O,415.07207,[M+Cl]-,20.0,val,OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O +479589,OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O,425.10087,[M+FA]-,20.0,val,OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O +479590,OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O,425.10087,[M+FA]-,20.0,val,OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O +479591,OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O,425.10087,[M+FA]-,60.0,val,OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O +479592,OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O,425.10087,[M+FA]-,15.0,val,OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O +479593,OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O,425.10087,[M+FA]-,20.0,val,OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O +479594,OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O,425.10087,[M+FA]-,15.0,val,OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O +479595,OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O,425.10087,[M+FA]-,20.0,val,OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O +479596,OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O,425.10087,[M+FA]-,60.0,val,OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O +479597,COc1ccc(CCNC(=O)NCC(O)c2ccc(C(F)(F)F)cc2)cc1,417.11983,[M+Cl]-,20.0,val,COc1ccc(CCNC(=O)NCC(O)c2ccc(C(F)(F)F)cc2)cc1 +479598,COc1ccc(CCNC(=O)NCC(O)c2ccc(C(F)(F)F)cc2)cc1,417.11983,[M+Cl]-,20.0,val,COc1ccc(CCNC(=O)NCC(O)c2ccc(C(F)(F)F)cc2)cc1 +479599,COc1ccc(CCNC(=O)NCC(O)c2ccc(C(F)(F)F)cc2)cc1,417.11983,[M+Cl]-,15.0,val,COc1ccc(CCNC(=O)NCC(O)c2ccc(C(F)(F)F)cc2)cc1 +479600,COc1ccc(CCNC(=O)NCC(O)c2ccc(C(F)(F)F)cc2)cc1,417.11983,[M+Cl]-,20.0,val,COc1ccc(CCNC(=O)NCC(O)c2ccc(C(F)(F)F)cc2)cc1 +479601,COc1ccc(CCNC(=O)NCC(O)c2ccc(C(F)(F)F)cc2)cc1,427.14863,[M+FA]-,20.0,val,COc1ccc(CCNC(=O)NCC(O)c2ccc(C(F)(F)F)cc2)cc1 +479602,COc1ccc(CCNC(=O)NCC(O)c2ccc(C(F)(F)F)cc2)cc1,427.14863,[M+FA]-,20.0,val,COc1ccc(CCNC(=O)NCC(O)c2ccc(C(F)(F)F)cc2)cc1 +479603,COc1ccc(CCNC(=O)NCC(O)c2ccc(C(F)(F)F)cc2)cc1,427.14863,[M+FA]-,60.0,val,COc1ccc(CCNC(=O)NCC(O)c2ccc(C(F)(F)F)cc2)cc1 +479604,COc1ccc(CCNC(=O)NCC(O)c2ccc(C(F)(F)F)cc2)cc1,427.14863,[M+FA]-,15.0,val,COc1ccc(CCNC(=O)NCC(O)c2ccc(C(F)(F)F)cc2)cc1 +479605,COc1ccc(CCNC(=O)NCC(O)c2ccc(C(F)(F)F)cc2)cc1,427.14863,[M+FA]-,20.0,val,COc1ccc(CCNC(=O)NCC(O)c2ccc(C(F)(F)F)cc2)cc1 +479606,COc1ccc(CCNC(=O)NCC(O)c2ccc(C(F)(F)F)cc2)cc1,365.14714,[M+H-H2O]+,20.0,val,COc1ccc(CCNC(=O)NCC(O)c2ccc(C(F)(F)F)cc2)cc1 +479607,COc1ccc(CCNC(=O)NCC(O)c2ccc(C(F)(F)F)cc2)cc1,365.14714,[M+H-H2O]+,20.0,val,COc1ccc(CCNC(=O)NCC(O)c2ccc(C(F)(F)F)cc2)cc1 +479608,COc1ccc(CCNC(=O)NCC(O)c2ccc(C(F)(F)F)cc2)cc1,365.14714,[M+H-H2O]+,60.0,val,COc1ccc(CCNC(=O)NCC(O)c2ccc(C(F)(F)F)cc2)cc1 +479609,COc1ccc(CCNC(=O)NCC(O)c2ccc(C(F)(F)F)cc2)cc1,365.14714,[M+H-H2O]+,30.0,val,COc1ccc(CCNC(=O)NCC(O)c2ccc(C(F)(F)F)cc2)cc1 +479610,COc1ccc(CCNC(=O)NCC(O)c2ccc(C(F)(F)F)cc2)cc1,365.14714,[M+H-H2O]+,20.0,val,COc1ccc(CCNC(=O)NCC(O)c2ccc(C(F)(F)F)cc2)cc1 +479611,COc1ccc(CCNC(=O)NCC(O)c2ccc(C(F)(F)F)cc2)cc1,383.1577,[M+H]+,20.0,val,COc1ccc(CCNC(=O)NCC(O)c2ccc(C(F)(F)F)cc2)cc1 +479612,COc1ccc(CCNC(=O)NCC(O)c2ccc(C(F)(F)F)cc2)cc1,383.1577,[M+H]+,20.0,val,COc1ccc(CCNC(=O)NCC(O)c2ccc(C(F)(F)F)cc2)cc1 +479613,COc1ccc(CCNC(=O)NCC(O)c2ccc(C(F)(F)F)cc2)cc1,383.1577,[M+H]+,60.0,val,COc1ccc(CCNC(=O)NCC(O)c2ccc(C(F)(F)F)cc2)cc1 +479614,COc1ccc(CCNC(=O)NCC(O)c2ccc(C(F)(F)F)cc2)cc1,383.1577,[M+H]+,15.0,val,COc1ccc(CCNC(=O)NCC(O)c2ccc(C(F)(F)F)cc2)cc1 +479615,COc1ccc(CCNC(=O)NCC(O)c2ccc(C(F)(F)F)cc2)cc1,383.1577,[M+H]+,20.0,val,COc1ccc(CCNC(=O)NCC(O)c2ccc(C(F)(F)F)cc2)cc1 +479616,CCc1cncnc1N1CCN(Cc2nc3c(cc(C(F)(F)F)cc3)[nH]2)CC1,389.1707,[M-H]-,20.0,val,CCc1cncnc1N1CCN(Cc2nc3ccc(C(F)(F)F)cc3[nH]2)CC1 +479617,CCc1cncnc1N1CCN(Cc2nc3c(cc(C(F)(F)F)cc3)[nH]2)CC1,389.1707,[M-H]-,20.0,val,CCc1cncnc1N1CCN(Cc2nc3ccc(C(F)(F)F)cc3[nH]2)CC1 +479618,CCc1cncnc1N1CCN(Cc2nc3c(cc(C(F)(F)F)cc3)[nH]2)CC1,389.1707,[M-H]-,60.0,val,CCc1cncnc1N1CCN(Cc2nc3ccc(C(F)(F)F)cc3[nH]2)CC1 +479619,CCc1cncnc1N1CCN(Cc2nc3c(cc(C(F)(F)F)cc3)[nH]2)CC1,389.1707,[M-H]-,20.0,val,CCc1cncnc1N1CCN(Cc2nc3ccc(C(F)(F)F)cc3[nH]2)CC1 +479620,CCc1cncnc1N1CCN(Cc2nc3c(cc(C(F)(F)F)cc3)[nH]2)CC1,389.1707,[M-H]-,45.0,val,CCc1cncnc1N1CCN(Cc2nc3ccc(C(F)(F)F)cc3[nH]2)CC1 +479621,CCc1cncnc1N1CCN(Cc2nc3c(cc(C(F)(F)F)cc3)[nH]2)CC1,389.1707,[M-H]-,60.0,val,CCc1cncnc1N1CCN(Cc2nc3ccc(C(F)(F)F)cc3[nH]2)CC1 +479622,CCc1cncnc1N1CCN(Cc2nc3c(cc(C(F)(F)F)cc3)[nH]2)CC1,389.1707,[M-H]-,20.0,val,CCc1cncnc1N1CCN(Cc2nc3ccc(C(F)(F)F)cc3[nH]2)CC1 +479623,CCc1cncnc1N1CCN(Cc2nc3c(cc(C(F)(F)F)cc3)[nH]2)CC1,389.1707,[M-H]-,45.0,val,CCc1cncnc1N1CCN(Cc2nc3ccc(C(F)(F)F)cc3[nH]2)CC1 +479624,CCc1cncnc1N1CCN(Cc2nc3c(cc(C(F)(F)F)cc3)[nH]2)CC1,425.14738,[M+Cl]-,15.0,val,CCc1cncnc1N1CCN(Cc2nc3ccc(C(F)(F)F)cc3[nH]2)CC1 +479625,CCc1cncnc1N1CCN(Cc2nc3c(cc(C(F)(F)F)cc3)[nH]2)CC1,425.14738,[M+Cl]-,15.0,val,CCc1cncnc1N1CCN(Cc2nc3ccc(C(F)(F)F)cc3[nH]2)CC1 +479626,CCc1cncnc1N1CCN(Cc2nc3c(cc(C(F)(F)F)cc3)[nH]2)CC1,425.14738,[M+Cl]-,60.0,val,CCc1cncnc1N1CCN(Cc2nc3ccc(C(F)(F)F)cc3[nH]2)CC1 +479627,CCc1cncnc1N1CCN(Cc2nc3c(cc(C(F)(F)F)cc3)[nH]2)CC1,391.18525,[M+H]+,20.0,val,CCc1cncnc1N1CCN(Cc2nc3ccc(C(F)(F)F)cc3[nH]2)CC1 +479628,CCc1cncnc1N1CCN(Cc2nc3c(cc(C(F)(F)F)cc3)[nH]2)CC1,391.18525,[M+H]+,20.0,val,CCc1cncnc1N1CCN(Cc2nc3ccc(C(F)(F)F)cc3[nH]2)CC1 +479629,CCc1cncnc1N1CCN(Cc2nc3c(cc(C(F)(F)F)cc3)[nH]2)CC1,391.18525,[M+H]+,60.0,val,CCc1cncnc1N1CCN(Cc2nc3ccc(C(F)(F)F)cc3[nH]2)CC1 +479630,CCc1cncnc1N1CCN(Cc2nc3c(cc(C(F)(F)F)cc3)[nH]2)CC1,391.18525,[M+H]+,20.0,val,CCc1cncnc1N1CCN(Cc2nc3ccc(C(F)(F)F)cc3[nH]2)CC1 +479631,CCc1cncnc1N1CCN(Cc2nc3c(cc(C(F)(F)F)cc3)[nH]2)CC1,391.18525,[M+H]+,45.0,val,CCc1cncnc1N1CCN(Cc2nc3ccc(C(F)(F)F)cc3[nH]2)CC1 +479632,Cc1nnc(NC(=O)CN2CCC3(CC2)NC(=O)N(Cc2ccc(F)cc2)C3=O)s1,431.13071,[M-H]-,20.0,val,Cc1nnc(NC(=O)CN2CCC3(CC2)NC(=O)N(Cc2ccc(F)cc2)C3=O)s1 +479633,Cc1nnc(NC(=O)CN2CCC3(CC2)NC(=O)N(Cc2ccc(F)cc2)C3=O)s1,431.13071,[M-H]-,20.0,val,Cc1nnc(NC(=O)CN2CCC3(CC2)NC(=O)N(Cc2ccc(F)cc2)C3=O)s1 +479634,Cc1nnc(NC(=O)CN2CCC3(CC2)NC(=O)N(Cc2ccc(F)cc2)C3=O)s1,431.13071,[M-H]-,45.0,val,Cc1nnc(NC(=O)CN2CCC3(CC2)NC(=O)N(Cc2ccc(F)cc2)C3=O)s1 +479635,Cc1nnc(NC(=O)CN2CCC3(CC2)NC(=O)N(Cc2ccc(F)cc2)C3=O)s1,431.13071,[M-H]-,60.0,val,Cc1nnc(NC(=O)CN2CCC3(CC2)NC(=O)N(Cc2ccc(F)cc2)C3=O)s1 +479636,Cc1nnc(NC(=O)CN2CCC3(CC2)NC(=O)N(Cc2ccc(F)cc2)C3=O)s1,431.13071,[M-H]-,20.0,val,Cc1nnc(NC(=O)CN2CCC3(CC2)NC(=O)N(Cc2ccc(F)cc2)C3=O)s1 +479637,Cc1nnc(NC(=O)CN2CCC3(CC2)NC(=O)N(Cc2ccc(F)cc2)C3=O)s1,431.13071,[M-H]-,45.0,val,Cc1nnc(NC(=O)CN2CCC3(CC2)NC(=O)N(Cc2ccc(F)cc2)C3=O)s1 +479638,Cc1nnc(NC(=O)CN2CCC3(CC2)NC(=O)N(Cc2ccc(F)cc2)C3=O)s1,431.13071,[M-H]-,60.0,val,Cc1nnc(NC(=O)CN2CCC3(CC2)NC(=O)N(Cc2ccc(F)cc2)C3=O)s1 +479639,Cc1nnc(NC(=O)CN2CCC3(CC2)NC(=O)N(Cc2ccc(F)cc2)C3=O)s1,431.13071,[M-H]-,20.0,val,Cc1nnc(NC(=O)CN2CCC3(CC2)NC(=O)N(Cc2ccc(F)cc2)C3=O)s1 +479640,Cc1nnc(NC(=O)CN2CCC3(CC2)NC(=O)N(Cc2ccc(F)cc2)C3=O)s1,433.14526,[M+H]+,20.0,val,Cc1nnc(NC(=O)CN2CCC3(CC2)NC(=O)N(Cc2ccc(F)cc2)C3=O)s1 +479641,Cc1nnc(NC(=O)CN2CCC3(CC2)NC(=O)N(Cc2ccc(F)cc2)C3=O)s1,433.14526,[M+H]+,20.0,val,Cc1nnc(NC(=O)CN2CCC3(CC2)NC(=O)N(Cc2ccc(F)cc2)C3=O)s1 +479642,Cc1nnc(NC(=O)CN2CCC3(CC2)NC(=O)N(Cc2ccc(F)cc2)C3=O)s1,433.14526,[M+H]+,60.0,val,Cc1nnc(NC(=O)CN2CCC3(CC2)NC(=O)N(Cc2ccc(F)cc2)C3=O)s1 +479643,Cc1nnc(NC(=O)CN2CCC3(CC2)NC(=O)N(Cc2ccc(F)cc2)C3=O)s1,433.14526,[M+H]+,30.0,val,Cc1nnc(NC(=O)CN2CCC3(CC2)NC(=O)N(Cc2ccc(F)cc2)C3=O)s1 +479644,Cc1nnc(NC(=O)CN2CCC3(CC2)NC(=O)N(Cc2ccc(F)cc2)C3=O)s1,433.14526,[M+H]+,20.0,val,Cc1nnc(NC(=O)CN2CCC3(CC2)NC(=O)N(Cc2ccc(F)cc2)C3=O)s1 +479645,Cc1nnc(NC(=O)CN2CCC3(CC2)NC(=O)N(Cc2ccc(F)cc2)C3=O)s1,433.14526,[M+H]+,60.0,val,Cc1nnc(NC(=O)CN2CCC3(CC2)NC(=O)N(Cc2ccc(F)cc2)C3=O)s1 +479646,Cc1nnc(NC(=O)CN2CCC3(CC2)NC(=O)N(Cc2ccc(F)cc2)C3=O)s1,433.14526,[M+H]+,30.0,val,Cc1nnc(NC(=O)CN2CCC3(CC2)NC(=O)N(Cc2ccc(F)cc2)C3=O)s1 +479647,Cc1nnc(NC(=O)CN2CCC3(CC2)NC(=O)N(Cc2ccc(F)cc2)C3=O)s1,433.14526,[M+H]+,20.0,val,Cc1nnc(NC(=O)CN2CCC3(CC2)NC(=O)N(Cc2ccc(F)cc2)C3=O)s1 +479648,O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(I)cc1,465.06806,[M+FA]-,20.0,val,O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(I)cc1 +479649,O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(I)cc1,465.06806,[M+FA]-,20.0,val,O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(I)cc1 +479650,O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(I)cc1,465.06806,[M+FA]-,60.0,val,O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(I)cc1 +479651,O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(I)cc1,465.06806,[M+FA]-,15.0,val,O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(I)cc1 +479652,O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(I)cc1,465.06806,[M+FA]-,20.0,val,O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(I)cc1 +479653,O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(I)cc1,421.07714,[M+H]+,20.0,val,O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(I)cc1 +479654,O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(I)cc1,421.07714,[M+H]+,20.0,val,O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(I)cc1 +479655,O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(I)cc1,421.07714,[M+H]+,60.0,val,O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(I)cc1 +479656,O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(I)cc1,421.07714,[M+H]+,20.0,val,O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(I)cc1 +479657,O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(I)cc1,421.07714,[M+H]+,45.0,val,O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(I)cc1 +479658,O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(I)cc1,421.07714,[M+H]+,60.0,val,O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(I)cc1 +479659,O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(I)cc1,421.07714,[M+H]+,20.0,val,O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(I)cc1 +479660,O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(I)cc1,421.07714,[M+H]+,45.0,val,O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(I)cc1 +479661,CNCCCC1c2ccccc2C=Cc2ccccc21,264.17468,[M+H]+,20.0,val,CNCCCC1c2ccccc2C=Cc2ccccc21 +479662,CNCCCC1c2ccccc2C=Cc2ccccc21,264.17468,[M+H]+,20.0,val,CNCCCC1c2ccccc2C=Cc2ccccc21 +479663,CNCCCC1c2ccccc2C=Cc2ccccc21,264.17468,[M+H]+,60.0,val,CNCCCC1c2ccccc2C=Cc2ccccc21 +479664,CNCCCC1c2ccccc2C=Cc2ccccc21,264.17468,[M+H]+,30.0,val,CNCCCC1c2ccccc2C=Cc2ccccc21 +479665,CNCCCC1c2ccccc2C=Cc2ccccc21,264.17468,[M+H]+,20.0,val,CNCCCC1c2ccccc2C=Cc2ccccc21 +479666,CNCCCC1c2ccccc2C=Cc2ccccc21,264.17468,[M+H]+,60.0,val,CNCCCC1c2ccccc2C=Cc2ccccc21 +479667,CNCCCC1c2ccccc2C=Cc2ccccc21,264.17468,[M+H]+,30.0,val,CNCCCC1c2ccccc2C=Cc2ccccc21 +479668,CNCCCC1c2ccccc2C=Cc2ccccc21,264.17468,[M+H]+,20.0,val,CNCCCC1c2ccccc2C=Cc2ccccc21 +479669,CNCCC=C1c2ccccc2CCc2ccccc12,264.17468,[M+H]+,20.0,val,CNCCC=C1c2ccccc2CCc2ccccc21 +479670,CNCCC=C1c2ccccc2CCc2ccccc12,264.17468,[M+H]+,20.0,val,CNCCC=C1c2ccccc2CCc2ccccc21 +479671,CNCCC=C1c2ccccc2CCc2ccccc12,264.17468,[M+H]+,60.0,val,CNCCC=C1c2ccccc2CCc2ccccc21 +479672,CNCCC=C1c2ccccc2CCc2ccccc12,264.17468,[M+H]+,30.0,val,CNCCC=C1c2ccccc2CCc2ccccc21 +479673,CNCCC=C1c2ccccc2CCc2ccccc12,264.17468,[M+H]+,20.0,val,CNCCC=C1c2ccccc2CCc2ccccc21 +479674,CNCCC=C1c2ccccc2CCc2ccccc12,264.17468,[M+H]+,20.0,val,CNCCC=C1c2ccccc2CCc2ccccc21 +479675,CNCCC=C1c2ccccc2CCc2ccccc12,264.17468,[M+H]+,20.0,val,CNCCC=C1c2ccccc2CCc2ccccc21 +479676,CNCCC=C1c2ccccc2CCc2ccccc12,264.17468,[M+H]+,60.0,val,CNCCC=C1c2ccccc2CCc2ccccc21 +479677,CNCCC=C1c2ccccc2CCc2ccccc12,264.17468,[M+H]+,30.0,val,CNCCC=C1c2ccccc2CCc2ccccc21 +479678,CNCCC=C1c2ccccc2CCc2ccccc12,264.17468,[M+H]+,20.0,val,CNCCC=C1c2ccccc2CCc2ccccc21 +479679,CNCCC=C1c2ccccc2CCc2ccccc12,264.17468,[M+H]+,60.0,val,CNCCC=C1c2ccccc2CCc2ccccc21 +479680,CNCCC=C1c2ccccc2CCc2ccccc12,264.17468,[M+H]+,30.0,val,CNCCC=C1c2ccccc2CCc2ccccc21 +479681,CNCCC=C1c2ccccc2CCc2ccccc12,264.17468,[M+H]+,20.0,val,CNCCC=C1c2ccccc2CCc2ccccc21 +479682,CNCCCC1c2ccccc2C=Cc2ccccc21,264.17468,[M+H]+,20.0,val,CNCCCC1c2ccccc2C=Cc2ccccc21 +479683,CNCCCC1c2ccccc2C=Cc2ccccc21,264.17468,[M+H]+,20.0,val,CNCCCC1c2ccccc2C=Cc2ccccc21 +479684,CNCCCC1c2ccccc2C=Cc2ccccc21,264.17468,[M+H]+,60.0,val,CNCCCC1c2ccccc2C=Cc2ccccc21 +479685,CNCCCC1c2ccccc2C=Cc2ccccc21,264.17468,[M+H]+,30.0,val,CNCCCC1c2ccccc2C=Cc2ccccc21 +479686,CNCCCC1c2ccccc2C=Cc2ccccc21,264.17468,[M+H]+,20.0,val,CNCCCC1c2ccccc2C=Cc2ccccc21 +479687,CNCCCC1c2ccccc2C=Cc2ccccc21,264.17468,[M+H]+,60.0,val,CNCCCC1c2ccccc2C=Cc2ccccc21 +479688,CNCCCC1c2ccccc2C=Cc2ccccc21,264.17468,[M+H]+,30.0,val,CNCCCC1c2ccccc2C=Cc2ccccc21 +479689,CNCCCC1c2ccccc2C=Cc2ccccc21,264.17468,[M+H]+,20.0,val,CNCCCC1c2ccccc2C=Cc2ccccc21 +479690,CNCCC=C1c2ccccc2CCc2ccccc12,264.17468,[M+H]+,20.0,val,CNCCC=C1c2ccccc2CCc2ccccc21 +479691,CNCCC=C1c2ccccc2CCc2ccccc12,264.17468,[M+H]+,20.0,val,CNCCC=C1c2ccccc2CCc2ccccc21 +479692,CNCCC=C1c2ccccc2CCc2ccccc12,264.17468,[M+H]+,60.0,val,CNCCC=C1c2ccccc2CCc2ccccc21 +479693,CNCCC=C1c2ccccc2CCc2ccccc12,264.17468,[M+H]+,30.0,val,CNCCC=C1c2ccccc2CCc2ccccc21 +479694,CNCCC=C1c2ccccc2CCc2ccccc12,264.17468,[M+H]+,20.0,val,CNCCC=C1c2ccccc2CCc2ccccc21 +479695,COC(=O)Cc1cc(=O)n(-c2ccc(C(=O)N3C4CCC3CC4)cc2)[nH]1,354.14593,[M-H]-,20.0,val,COC(=O)Cc1cc(=O)n(-c2ccc(C(=O)N3C4CCC3CC4)cc2)[nH]1 +479696,COC(=O)Cc1cc(=O)n(-c2ccc(C(=O)N3C4CCC3CC4)cc2)[nH]1,354.14593,[M-H]-,20.0,val,COC(=O)Cc1cc(=O)n(-c2ccc(C(=O)N3C4CCC3CC4)cc2)[nH]1 +479697,COC(=O)Cc1cc(=O)n(-c2ccc(C(=O)N3C4CCC3CC4)cc2)[nH]1,354.14593,[M-H]-,60.0,val,COC(=O)Cc1cc(=O)n(-c2ccc(C(=O)N3C4CCC3CC4)cc2)[nH]1 +479698,COC(=O)Cc1cc(=O)n(-c2ccc(C(=O)N3C4CCC3CC4)cc2)[nH]1,354.14593,[M-H]-,20.0,val,COC(=O)Cc1cc(=O)n(-c2ccc(C(=O)N3C4CCC3CC4)cc2)[nH]1 +479699,COC(=O)Cc1cc(=O)n(-c2ccc(C(=O)N3C4CCC3CC4)cc2)[nH]1,354.14593,[M-H]-,60.0,val,COC(=O)Cc1cc(=O)n(-c2ccc(C(=O)N3C4CCC3CC4)cc2)[nH]1 +479700,COC(=O)Cc1cc(=O)n(-c2ccc(C(=O)N3C4CCC3CC4)cc2)[nH]1,354.14593,[M-H]-,20.0,val,COC(=O)Cc1cc(=O)n(-c2ccc(C(=O)N3C4CCC3CC4)cc2)[nH]1 +479701,COC(=O)Cc1cc(=O)n(-c2ccc(C(=O)N3C4CCC3CC4)cc2)[nH]1,356.16048,[M+H]+,20.0,val,COC(=O)Cc1cc(=O)n(-c2ccc(C(=O)N3C4CCC3CC4)cc2)[nH]1 +479702,COC(=O)Cc1cc(=O)n(-c2ccc(C(=O)N3C4CCC3CC4)cc2)[nH]1,356.16048,[M+H]+,20.0,val,COC(=O)Cc1cc(=O)n(-c2ccc(C(=O)N3C4CCC3CC4)cc2)[nH]1 +479703,COC(=O)Cc1cc(=O)n(-c2ccc(C(=O)N3C4CCC3CC4)cc2)[nH]1,356.16048,[M+H]+,60.0,val,COC(=O)Cc1cc(=O)n(-c2ccc(C(=O)N3C4CCC3CC4)cc2)[nH]1 +479704,COC(=O)Cc1cc(=O)n(-c2ccc(C(=O)N3C4CCC3CC4)cc2)[nH]1,356.16048,[M+H]+,20.0,val,COC(=O)Cc1cc(=O)n(-c2ccc(C(=O)N3C4CCC3CC4)cc2)[nH]1 +479705,COC(=O)Cc1cc(=O)n(-c2ccc(C(=O)N3C4CCC3CC4)cc2)[nH]1,356.16048,[M+H]+,45.0,val,COC(=O)Cc1cc(=O)n(-c2ccc(C(=O)N3C4CCC3CC4)cc2)[nH]1 +479706,COC(=O)Cc1cc(=O)n(-c2ccc(C(=O)N3C4CCC3CC4)cc2)[nH]1,356.16048,[M+H]+,60.0,val,COC(=O)Cc1cc(=O)n(-c2ccc(C(=O)N3C4CCC3CC4)cc2)[nH]1 +479707,COC(=O)Cc1cc(=O)n(-c2ccc(C(=O)N3C4CCC3CC4)cc2)[nH]1,356.16048,[M+H]+,20.0,val,COC(=O)Cc1cc(=O)n(-c2ccc(C(=O)N3C4CCC3CC4)cc2)[nH]1 +479708,COC(=O)Cc1cc(=O)n(-c2ccc(C(=O)N3C4CCC3CC4)cc2)[nH]1,356.16048,[M+H]+,45.0,val,COC(=O)Cc1cc(=O)n(-c2ccc(C(=O)N3C4CCC3CC4)cc2)[nH]1 +479709,Cc1c(C(=O)N2CC(c3ccccc3)OCC2(C)C)cc([N+](=O)[O-])cn1,356.16048,[M+H]+,20.0,val,Cc1ncc([N+](=O)[O-])cc1C(=O)N1CC(c2ccccc2)OCC1(C)C +479710,Cc1c(C(=O)N2CC(c3ccccc3)OCC2(C)C)cc([N+](=O)[O-])cn1,356.16048,[M+H]+,20.0,val,Cc1ncc([N+](=O)[O-])cc1C(=O)N1CC(c2ccccc2)OCC1(C)C +479711,Cc1c(C(=O)N2CC(c3ccccc3)OCC2(C)C)cc([N+](=O)[O-])cn1,356.16048,[M+H]+,60.0,val,Cc1ncc([N+](=O)[O-])cc1C(=O)N1CC(c2ccccc2)OCC1(C)C +479712,Cc1c(C(=O)N2CC(c3ccccc3)OCC2(C)C)cc([N+](=O)[O-])cn1,356.16048,[M+H]+,30.0,val,Cc1ncc([N+](=O)[O-])cc1C(=O)N1CC(c2ccccc2)OCC1(C)C +479713,Cc1c(C(=O)N2CC(c3ccccc3)OCC2(C)C)cc([N+](=O)[O-])cn1,356.16048,[M+H]+,20.0,val,Cc1ncc([N+](=O)[O-])cc1C(=O)N1CC(c2ccccc2)OCC1(C)C +479714,COc1ccc(C2=C(C(C)=O)C(C)Nc3c2c(=O)n(C)c(=O)n3C)cc1,354.14593,[M-H]-,20.0,val,COc1ccc(C2=C(C(C)=O)C(C)Nc3c2c(=O)n(C)c(=O)n3C)cc1 +479715,COc1ccc(C2=C(C(C)=O)C(C)Nc3c2c(=O)n(C)c(=O)n3C)cc1,354.14593,[M-H]-,20.0,val,COc1ccc(C2=C(C(C)=O)C(C)Nc3c2c(=O)n(C)c(=O)n3C)cc1 +479716,COc1ccc(C2=C(C(C)=O)C(C)Nc3c2c(=O)n(C)c(=O)n3C)cc1,354.14593,[M-H]-,60.0,val,COc1ccc(C2=C(C(C)=O)C(C)Nc3c2c(=O)n(C)c(=O)n3C)cc1 +479717,COc1ccc(C2=C(C(C)=O)C(C)Nc3c2c(=O)n(C)c(=O)n3C)cc1,354.14593,[M-H]-,20.0,val,COc1ccc(C2=C(C(C)=O)C(C)Nc3c2c(=O)n(C)c(=O)n3C)cc1 +479718,COc1ccc(C2=C(C(C)=O)C(C)Nc3c2c(=O)n(C)c(=O)n3C)cc1,354.14593,[M-H]-,45.0,val,COc1ccc(C2=C(C(C)=O)C(C)Nc3c2c(=O)n(C)c(=O)n3C)cc1 +479719,COc1ccc(C2=C(C(C)=O)C(C)Nc3c2c(=O)n(C)c(=O)n3C)cc1,354.14593,[M-H]-,60.0,val,COc1ccc(C2=C(C(C)=O)C(C)Nc3c2c(=O)n(C)c(=O)n3C)cc1 +479720,COc1ccc(C2=C(C(C)=O)C(C)Nc3c2c(=O)n(C)c(=O)n3C)cc1,354.14593,[M-H]-,20.0,val,COc1ccc(C2=C(C(C)=O)C(C)Nc3c2c(=O)n(C)c(=O)n3C)cc1 +479721,COc1ccc(C2=C(C(C)=O)C(C)Nc3c2c(=O)n(C)c(=O)n3C)cc1,354.14593,[M-H]-,45.0,val,COc1ccc(C2=C(C(C)=O)C(C)Nc3c2c(=O)n(C)c(=O)n3C)cc1 +479722,COc1ccc(C2=C(C(C)=O)C(C)Nc3c2c(=O)n(C)c(=O)n3C)cc1,356.16048,[M+H]+,20.0,val,COc1ccc(C2=C(C(C)=O)C(C)Nc3c2c(=O)n(C)c(=O)n3C)cc1 +479723,COc1ccc(C2=C(C(C)=O)C(C)Nc3c2c(=O)n(C)c(=O)n3C)cc1,356.16048,[M+H]+,20.0,val,COc1ccc(C2=C(C(C)=O)C(C)Nc3c2c(=O)n(C)c(=O)n3C)cc1 +479724,COc1ccc(C2=C(C(C)=O)C(C)Nc3c2c(=O)n(C)c(=O)n3C)cc1,356.16048,[M+H]+,60.0,val,COc1ccc(C2=C(C(C)=O)C(C)Nc3c2c(=O)n(C)c(=O)n3C)cc1 +479725,COc1ccc(C2=C(C(C)=O)C(C)Nc3c2c(=O)n(C)c(=O)n3C)cc1,356.16048,[M+H]+,15.0,val,COc1ccc(C2=C(C(C)=O)C(C)Nc3c2c(=O)n(C)c(=O)n3C)cc1 +479726,COc1ccc(C2=C(C(C)=O)C(C)Nc3c2c(=O)n(C)c(=O)n3C)cc1,356.16048,[M+H]+,20.0,val,COc1ccc(C2=C(C(C)=O)C(C)Nc3c2c(=O)n(C)c(=O)n3C)cc1 +479727,O=C(Cn1nc2CCCCc2cc1=O)N[C@@H](Cc1ccccc1)C(=O)O,354.14593,[M-H]-,20.0,val,O=C(Cn1nc2c(cc1=O)CCCC2)N[C@@H](Cc1ccccc1)C(=O)O +479728,O=C(Cn1nc2CCCCc2cc1=O)N[C@@H](Cc1ccccc1)C(=O)O,354.14593,[M-H]-,20.0,val,O=C(Cn1nc2c(cc1=O)CCCC2)N[C@@H](Cc1ccccc1)C(=O)O +479729,O=C(Cn1nc2CCCCc2cc1=O)N[C@@H](Cc1ccccc1)C(=O)O,354.14593,[M-H]-,60.0,val,O=C(Cn1nc2c(cc1=O)CCCC2)N[C@@H](Cc1ccccc1)C(=O)O +479730,O=C(Cn1nc2CCCCc2cc1=O)N[C@@H](Cc1ccccc1)C(=O)O,354.14593,[M-H]-,30.0,val,O=C(Cn1nc2c(cc1=O)CCCC2)N[C@@H](Cc1ccccc1)C(=O)O +479731,O=C(Cn1nc2CCCCc2cc1=O)N[C@@H](Cc1ccccc1)C(=O)O,354.14593,[M-H]-,20.0,val,O=C(Cn1nc2c(cc1=O)CCCC2)N[C@@H](Cc1ccccc1)C(=O)O +479732,O=C(Cn1nc2CCCCc2cc1=O)N[C@@H](Cc1ccccc1)C(=O)O,354.14593,[M-H]-,60.0,val,O=C(Cn1nc2c(cc1=O)CCCC2)N[C@@H](Cc1ccccc1)C(=O)O +479733,O=C(Cn1nc2CCCCc2cc1=O)N[C@@H](Cc1ccccc1)C(=O)O,354.14593,[M-H]-,30.0,val,O=C(Cn1nc2c(cc1=O)CCCC2)N[C@@H](Cc1ccccc1)C(=O)O +479734,O=C(Cn1nc2CCCCc2cc1=O)N[C@@H](Cc1ccccc1)C(=O)O,354.14593,[M-H]-,20.0,val,O=C(Cn1nc2c(cc1=O)CCCC2)N[C@@H](Cc1ccccc1)C(=O)O +479735,O=C(Cn1nc2CCCCc2cc1=O)N[C@@H](Cc1ccccc1)C(=O)O,356.16048,[M+H]+,20.0,val,O=C(Cn1nc2c(cc1=O)CCCC2)N[C@@H](Cc1ccccc1)C(=O)O +479736,O=C(Cn1nc2CCCCc2cc1=O)N[C@@H](Cc1ccccc1)C(=O)O,356.16048,[M+H]+,20.0,val,O=C(Cn1nc2c(cc1=O)CCCC2)N[C@@H](Cc1ccccc1)C(=O)O +479737,O=C(Cn1nc2CCCCc2cc1=O)N[C@@H](Cc1ccccc1)C(=O)O,356.16048,[M+H]+,60.0,val,O=C(Cn1nc2c(cc1=O)CCCC2)N[C@@H](Cc1ccccc1)C(=O)O +479738,O=C(Cn1nc2CCCCc2cc1=O)N[C@@H](Cc1ccccc1)C(=O)O,356.16048,[M+H]+,15.0,val,O=C(Cn1nc2c(cc1=O)CCCC2)N[C@@H](Cc1ccccc1)C(=O)O +479739,O=C(Cn1nc2CCCCc2cc1=O)N[C@@H](Cc1ccccc1)C(=O)O,356.16048,[M+H]+,20.0,val,O=C(Cn1nc2c(cc1=O)CCCC2)N[C@@H](Cc1ccccc1)C(=O)O +479740,CC(=O)Nc1cccc2c(C(=O)N3CCC4(CC3)OCCO4)ccnc12,356.16048,[M+H]+,20.0,val,CC(=O)Nc1cccc2c(C(=O)N3CCC4(CC3)OCCO4)ccnc12 +479741,CC(=O)Nc1cccc2c(C(=O)N3CCC4(CC3)OCCO4)ccnc12,356.16048,[M+H]+,20.0,val,CC(=O)Nc1cccc2c(C(=O)N3CCC4(CC3)OCCO4)ccnc12 +479742,CC(=O)Nc1cccc2c(C(=O)N3CCC4(CC3)OCCO4)ccnc12,356.16048,[M+H]+,60.0,val,CC(=O)Nc1cccc2c(C(=O)N3CCC4(CC3)OCCO4)ccnc12 +479743,CC(=O)Nc1cccc2c(C(=O)N3CCC4(CC3)OCCO4)ccnc12,356.16048,[M+H]+,30.0,val,CC(=O)Nc1cccc2c(C(=O)N3CCC4(CC3)OCCO4)ccnc12 +479744,CC(=O)Nc1cccc2c(C(=O)N3CCC4(CC3)OCCO4)ccnc12,356.16048,[M+H]+,20.0,val,CC(=O)Nc1cccc2c(C(=O)N3CCC4(CC3)OCCO4)ccnc12 +479745,CC(=O)Nc1cccc2c(C(=O)N3CCC4(CC3)OCCO4)ccnc12,356.16048,[M+H]+,45.0,val,CC(=O)Nc1cccc2c(C(=O)N3CCC4(CC3)OCCO4)ccnc12 +479746,CC(=O)Nc1cccc2c(C(=O)N3CCC4(CC3)OCCO4)ccnc12,356.16048,[M+H]+,60.0,val,CC(=O)Nc1cccc2c(C(=O)N3CCC4(CC3)OCCO4)ccnc12 +479747,CC(=O)Nc1cccc2c(C(=O)N3CCC4(CC3)OCCO4)ccnc12,356.16048,[M+H]+,20.0,val,CC(=O)Nc1cccc2c(C(=O)N3CCC4(CC3)OCCO4)ccnc12 +479748,COc1cccc(OC)c1C(=O)NC(=S)Nc1sc2c(c1C(N)=O)CCCC2,418.09007,[M-H]-,20.0,val,COc1cccc(OC)c1C(=O)NC(=S)Nc1sc2c(c1C(N)=O)CCCC2 +479749,COc1cccc(OC)c1C(=O)NC(=S)Nc1sc2c(c1C(N)=O)CCCC2,418.09007,[M-H]-,20.0,val,COc1cccc(OC)c1C(=O)NC(=S)Nc1sc2c(c1C(N)=O)CCCC2 +479750,COc1cccc(OC)c1C(=O)NC(=S)Nc1sc2c(c1C(N)=O)CCCC2,418.09007,[M-H]-,30.0,val,COc1cccc(OC)c1C(=O)NC(=S)Nc1sc2c(c1C(N)=O)CCCC2 +479751,COc1cccc(OC)c1C(=O)NC(=S)Nc1sc2c(c1C(N)=O)CCCC2,418.09007,[M-H]-,20.0,val,COc1cccc(OC)c1C(=O)NC(=S)Nc1sc2c(c1C(N)=O)CCCC2 +479752,Cc1cc(C(=O)N2CCN(c3nc4c(S(C)(=O)=O)cccc4s3)CC2)c(C)o1,420.10462,[M+H]+,20.0,val,Cc1cc(C(=O)N2CCN(c3nc4c(S(C)(=O)=O)cccc4s3)CC2)c(C)o1 +479753,Cc1cc(C(=O)N2CCN(c3nc4c(S(C)(=O)=O)cccc4s3)CC2)c(C)o1,420.10462,[M+H]+,20.0,val,Cc1cc(C(=O)N2CCN(c3nc4c(S(C)(=O)=O)cccc4s3)CC2)c(C)o1 +479754,Cc1cc(C(=O)N2CCN(c3nc4c(S(C)(=O)=O)cccc4s3)CC2)c(C)o1,420.10462,[M+H]+,60.0,val,Cc1cc(C(=O)N2CCN(c3nc4c(S(C)(=O)=O)cccc4s3)CC2)c(C)o1 +479755,Cc1cc(C(=O)N2CCN(c3nc4c(S(C)(=O)=O)cccc4s3)CC2)c(C)o1,420.10462,[M+H]+,30.0,val,Cc1cc(C(=O)N2CCN(c3nc4c(S(C)(=O)=O)cccc4s3)CC2)c(C)o1 +479756,Cc1cc(C(=O)N2CCN(c3nc4c(S(C)(=O)=O)cccc4s3)CC2)c(C)o1,420.10462,[M+H]+,20.0,val,Cc1cc(C(=O)N2CCN(c3nc4c(S(C)(=O)=O)cccc4s3)CC2)c(C)o1 +479757,Cc1cc(C(=O)N2CCN(c3nc4c(S(C)(=O)=O)cccc4s3)CC2)c(C)o1,420.10462,[M+H]+,30.0,val,Cc1cc(C(=O)N2CCN(c3nc4c(S(C)(=O)=O)cccc4s3)CC2)c(C)o1 +479758,Cc1cc(C(=O)N2CCN(c3nc4c(S(C)(=O)=O)cccc4s3)CC2)c(C)o1,420.10462,[M+H]+,60.0,val,Cc1cc(C(=O)N2CCN(c3nc4c(S(C)(=O)=O)cccc4s3)CC2)c(C)o1 +479759,Cc1cc(C(=O)N2CCN(c3nc4c(S(C)(=O)=O)cccc4s3)CC2)c(C)o1,420.10462,[M+H]+,20.0,val,Cc1cc(C(=O)N2CCN(c3nc4c(S(C)(=O)=O)cccc4s3)CC2)c(C)o1 +479760,COc1cc2c3c(c1OC)-c1ccccc1C[C@H]3N(C)CC2,296.1645,[M+H]+,20.0,val,COc1cc2c3c(c1OC)-c1ccccc1C[C@H]3N(C)CC2 +479761,COc1cc2c3c(c1OC)-c1ccccc1C[C@H]3N(C)CC2,296.1645,[M+H]+,20.0,val,COc1cc2c3c(c1OC)-c1ccccc1C[C@H]3N(C)CC2 +479762,COc1cc2c3c(c1OC)-c1ccccc1C[C@H]3N(C)CC2,296.1645,[M+H]+,60.0,val,COc1cc2c3c(c1OC)-c1ccccc1C[C@H]3N(C)CC2 +479763,COc1cc2c3c(c1OC)-c1ccccc1C[C@H]3N(C)CC2,296.1645,[M+H]+,30.0,val,COc1cc2c3c(c1OC)-c1ccccc1C[C@H]3N(C)CC2 +479764,COc1cc2c3c(c1OC)-c1ccccc1C[C@H]3N(C)CC2,296.1645,[M+H]+,20.0,val,COc1cc2c3c(c1OC)-c1ccccc1C[C@H]3N(C)CC2 +479765,O=C(c1ccc(OCc2ccccc2)cc1)C1CCNCC1,296.1645,[M+H]+,20.0,val,O=C(c1ccc(OCc2ccccc2)cc1)C1CCNCC1 +479766,O=C(c1ccc(OCc2ccccc2)cc1)C1CCNCC1,296.1645,[M+H]+,20.0,val,O=C(c1ccc(OCc2ccccc2)cc1)C1CCNCC1 +479767,O=C(c1ccc(OCc2ccccc2)cc1)C1CCNCC1,296.1645,[M+H]+,45.0,val,O=C(c1ccc(OCc2ccccc2)cc1)C1CCNCC1 +479768,O=C(c1ccc(OCc2ccccc2)cc1)C1CCNCC1,296.1645,[M+H]+,60.0,val,O=C(c1ccc(OCc2ccccc2)cc1)C1CCNCC1 +479769,O=C(c1ccc(OCc2ccccc2)cc1)C1CCNCC1,296.1645,[M+H]+,20.0,val,O=C(c1ccc(OCc2ccccc2)cc1)C1CCNCC1 +479770,O=C(NCC(O)c1ccc(-c2cccs2)cc1)C1CC=CCC1,326.12202,[M-H]-,20.0,val,O=C(NCC(O)c1ccc(-c2cccs2)cc1)C1CC=CCC1 +479771,O=C(NCC(O)c1ccc(-c2cccs2)cc1)C1CC=CCC1,326.12202,[M-H]-,20.0,val,O=C(NCC(O)c1ccc(-c2cccs2)cc1)C1CC=CCC1 +479772,O=C(NCC(O)c1ccc(-c2cccs2)cc1)C1CC=CCC1,326.12202,[M-H]-,60.0,val,O=C(NCC(O)c1ccc(-c2cccs2)cc1)C1CC=CCC1 +479773,O=C(NCC(O)c1ccc(-c2cccs2)cc1)C1CC=CCC1,326.12202,[M-H]-,30.0,val,O=C(NCC(O)c1ccc(-c2cccs2)cc1)C1CC=CCC1 +479774,O=C(NCC(O)c1ccc(-c2cccs2)cc1)C1CC=CCC1,326.12202,[M-H]-,20.0,val,O=C(NCC(O)c1ccc(-c2cccs2)cc1)C1CC=CCC1 +479775,O=C(NCC(O)c1ccc(-c2cccs2)cc1)C1CC=CCC1,362.0987,[M+Cl]-,20.0,val,O=C(NCC(O)c1ccc(-c2cccs2)cc1)C1CC=CCC1 +479776,O=C(NCC(O)c1ccc(-c2cccs2)cc1)C1CC=CCC1,362.0987,[M+Cl]-,20.0,val,O=C(NCC(O)c1ccc(-c2cccs2)cc1)C1CC=CCC1 +479777,O=C(NCC(O)c1ccc(-c2cccs2)cc1)C1CC=CCC1,362.0987,[M+Cl]-,15.0,val,O=C(NCC(O)c1ccc(-c2cccs2)cc1)C1CC=CCC1 +479778,O=C(NCC(O)c1ccc(-c2cccs2)cc1)C1CC=CCC1,372.1275,[M+FA]-,20.0,val,O=C(NCC(O)c1ccc(-c2cccs2)cc1)C1CC=CCC1 +479779,O=C(NCC(O)c1ccc(-c2cccs2)cc1)C1CC=CCC1,372.1275,[M+FA]-,20.0,val,O=C(NCC(O)c1ccc(-c2cccs2)cc1)C1CC=CCC1 +479780,O=C(NCC(O)c1ccc(-c2cccs2)cc1)C1CC=CCC1,372.1275,[M+FA]-,60.0,val,O=C(NCC(O)c1ccc(-c2cccs2)cc1)C1CC=CCC1 +479781,O=C(NCC(O)c1ccc(-c2cccs2)cc1)C1CC=CCC1,372.1275,[M+FA]-,15.0,val,O=C(NCC(O)c1ccc(-c2cccs2)cc1)C1CC=CCC1 +479782,O=C(NCC(O)c1ccc(-c2cccs2)cc1)C1CC=CCC1,372.1275,[M+FA]-,20.0,val,O=C(NCC(O)c1ccc(-c2cccs2)cc1)C1CC=CCC1 +479783,O=C(NCC(O)c1ccc(-c2cccs2)cc1)C1CC=CCC1,372.1275,[M+FA]-,15.0,val,O=C(NCC(O)c1ccc(-c2cccs2)cc1)C1CC=CCC1 +479784,O=C(NCC(O)c1ccc(-c2cccs2)cc1)C1CC=CCC1,372.1275,[M+FA]-,20.0,val,O=C(NCC(O)c1ccc(-c2cccs2)cc1)C1CC=CCC1 +479785,O=C(NCC(O)c1ccc(-c2cccs2)cc1)C1CC=CCC1,372.1275,[M+FA]-,60.0,val,O=C(NCC(O)c1ccc(-c2cccs2)cc1)C1CC=CCC1 +479786,CCc1ccc(C2SCC(=O)N2Cc2ccc(OC)cc2)cc1,328.13658,[M+H]+,15.0,val,CCc1ccc(C2SCC(=O)N2Cc2ccc(OC)cc2)cc1 +479787,CCc1ccc(C2SCC(=O)N2Cc2ccc(OC)cc2)cc1,328.13658,[M+H]+,15.0,val,CCc1ccc(C2SCC(=O)N2Cc2ccc(OC)cc2)cc1 +479788,CCc1ccc(C2SCC(=O)N2Cc2ccc(OC)cc2)cc1,328.13658,[M+H]+,60.0,val,CCc1ccc(C2SCC(=O)N2Cc2ccc(OC)cc2)cc1 +479789,CCc1ccc(C2SCC(=O)N2Cc2ccc(OC)cc2)cc1,328.13658,[M+H]+,20.0,val,CCc1ccc(C2SCC(=O)N2Cc2ccc(OC)cc2)cc1 +479790,CCc1ccc(C2SCC(=O)N2Cc2ccc(OC)cc2)cc1,328.13658,[M+H]+,15.0,val,CCc1ccc(C2SCC(=O)N2Cc2ccc(OC)cc2)cc1 +479791,O=C(NCC(O)c1ccc(-c2cccs2)cc1)C1CC=CCC1,310.12602,[M+H-H2O]+,20.0,val,O=C(NCC(O)c1ccc(-c2cccs2)cc1)C1CC=CCC1 +479792,O=C(NCC(O)c1ccc(-c2cccs2)cc1)C1CC=CCC1,310.12602,[M+H-H2O]+,20.0,val,O=C(NCC(O)c1ccc(-c2cccs2)cc1)C1CC=CCC1 +479793,O=C(NCC(O)c1ccc(-c2cccs2)cc1)C1CC=CCC1,310.12602,[M+H-H2O]+,60.0,val,O=C(NCC(O)c1ccc(-c2cccs2)cc1)C1CC=CCC1 +479794,O=C(NCC(O)c1ccc(-c2cccs2)cc1)C1CC=CCC1,310.12602,[M+H-H2O]+,30.0,val,O=C(NCC(O)c1ccc(-c2cccs2)cc1)C1CC=CCC1 +479795,O=C(NCC(O)c1ccc(-c2cccs2)cc1)C1CC=CCC1,310.12602,[M+H-H2O]+,20.0,val,O=C(NCC(O)c1ccc(-c2cccs2)cc1)C1CC=CCC1 +479796,O=C(NCC(O)c1ccc(-c2cccs2)cc1)C1CC=CCC1,310.12602,[M+H-H2O]+,30.0,val,O=C(NCC(O)c1ccc(-c2cccs2)cc1)C1CC=CCC1 +479797,O=C(NCC(O)c1ccc(-c2cccs2)cc1)C1CC=CCC1,310.12602,[M+H-H2O]+,60.0,val,O=C(NCC(O)c1ccc(-c2cccs2)cc1)C1CC=CCC1 +479798,O=C(NCC(O)c1ccc(-c2cccs2)cc1)C1CC=CCC1,310.12602,[M+H-H2O]+,20.0,val,O=C(NCC(O)c1ccc(-c2cccs2)cc1)C1CC=CCC1 +479799,COc1ccc(CN2CCC(Oc3nccc(C(F)(F)F)n3)CC2)cc1OC,398.1686,[M+H]+,20.0,val,COc1ccc(CN2CCC(Oc3nccc(C(F)(F)F)n3)CC2)cc1OC +479800,COc1ccc(CN2CCC(Oc3nccc(C(F)(F)F)n3)CC2)cc1OC,398.1686,[M+H]+,20.0,val,COc1ccc(CN2CCC(Oc3nccc(C(F)(F)F)n3)CC2)cc1OC +479801,COc1ccc(CN2CCC(Oc3nccc(C(F)(F)F)n3)CC2)cc1OC,398.1686,[M+H]+,15.0,val,COc1ccc(CN2CCC(Oc3nccc(C(F)(F)F)n3)CC2)cc1OC +479802,COc1ccc(CN2CCC(Oc3nccc(C(F)(F)F)n3)CC2)cc1OC,398.1686,[M+H]+,60.0,val,COc1ccc(CN2CCC(Oc3nccc(C(F)(F)F)n3)CC2)cc1OC +479803,COc1ccc(CN2CCC(Oc3nccc(C(F)(F)F)n3)CC2)cc1OC,398.1686,[M+H]+,30.0,val,COc1ccc(CN2CCC(Oc3nccc(C(F)(F)F)n3)CC2)cc1OC +479804,COc1ccc(CN2CCC(Oc3nccc(C(F)(F)F)n3)CC2)cc1OC,398.1686,[M+H]+,20.0,val,COc1ccc(CN2CCC(Oc3nccc(C(F)(F)F)n3)CC2)cc1OC +479805,COc1ccc(CN2CCC(Oc3nccc(C(F)(F)F)n3)CC2)cc1OC,398.1686,[M+H]+,60.0,val,COc1ccc(CN2CCC(Oc3nccc(C(F)(F)F)n3)CC2)cc1OC +479806,COc1ccc(CN2CCC(Oc3nccc(C(F)(F)F)n3)CC2)cc1OC,398.1686,[M+H]+,20.0,val,COc1ccc(CN2CCC(Oc3nccc(C(F)(F)F)n3)CC2)cc1OC +479807,CCc1ncnc(N(C)CC2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)c1F,483.18856,[M+FA]-,60.0,val,CCc1ncnc(N(C)CC2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)c1F +479808,CCc1ncnc(N(C)CC2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)c1F,483.18856,[M+FA]-,15.0,val,CCc1ncnc(N(C)CC2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)c1F +479809,CCc1ncnc(N(C)CC2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)c1F,483.18856,[M+FA]-,20.0,val,CCc1ncnc(N(C)CC2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)c1F +479810,CCc1ncnc(N(C)CC2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)c1F,439.19763,[M+H]+,20.0,val,CCc1ncnc(N(C)CC2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)c1F +479811,CCc1ncnc(N(C)CC2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)c1F,439.19763,[M+H]+,20.0,val,CCc1ncnc(N(C)CC2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)c1F +479812,CCc1ncnc(N(C)CC2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)c1F,439.19763,[M+H]+,45.0,val,CCc1ncnc(N(C)CC2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)c1F +479813,CCc1ncnc(N(C)CC2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)c1F,439.19763,[M+H]+,60.0,val,CCc1ncnc(N(C)CC2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)c1F +479814,CCc1ncnc(N(C)CC2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)c1F,439.19763,[M+H]+,20.0,val,CCc1ncnc(N(C)CC2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)c1F +479815,CCc1ncnc(N(C)CC2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)c1F,439.19763,[M+H]+,45.0,val,CCc1ncnc(N(C)CC2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)c1F +479816,CCc1ncnc(N(C)CC2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)c1F,439.19763,[M+H]+,60.0,val,CCc1ncnc(N(C)CC2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)c1F +479817,CCc1ncnc(N(C)CC2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)c1F,439.19763,[M+H]+,20.0,val,CCc1ncnc(N(C)CC2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)c1F +479818,COc1ccc(-c2cc(C(=O)NCC3CCS(=O)(=O)CC3)cnc2)cc1,373.12275,[M-H]-,30.0,val,COc1ccc(-c2cncc(C(=O)NCC3CCS(=O)(=O)CC3)c2)cc1 +479819,COc1ccc(-c2cc(C(=O)NCC3CCS(=O)(=O)CC3)cnc2)cc1,373.12275,[M-H]-,30.0,val,COc1ccc(-c2cncc(C(=O)NCC3CCS(=O)(=O)CC3)c2)cc1 +479820,COc1ccc(-c2cc(C(=O)NCC3CCS(=O)(=O)CC3)cnc2)cc1,373.12275,[M-H]-,20.0,val,COc1ccc(-c2cncc(C(=O)NCC3CCS(=O)(=O)CC3)c2)cc1 +479821,COc1ccc(-c2cc(C(=O)NCC3CCS(=O)(=O)CC3)cnc2)cc1,373.12275,[M-H]-,60.0,val,COc1ccc(-c2cncc(C(=O)NCC3CCS(=O)(=O)CC3)c2)cc1 +479822,COc1ccc(-c2cc(C(=O)NCC3CCS(=O)(=O)CC3)cnc2)cc1,373.12275,[M-H]-,30.0,val,COc1ccc(-c2cncc(C(=O)NCC3CCS(=O)(=O)CC3)c2)cc1 +479823,COc1ccc(-c2cc(C(=O)NCC3CCS(=O)(=O)CC3)cnc2)cc1,419.12823,[M+FA]-,20.0,val,COc1ccc(-c2cncc(C(=O)NCC3CCS(=O)(=O)CC3)c2)cc1 +479824,COc1ccc(-c2cc(C(=O)NCC3CCS(=O)(=O)CC3)cnc2)cc1,419.12823,[M+FA]-,20.0,val,COc1ccc(-c2cncc(C(=O)NCC3CCS(=O)(=O)CC3)c2)cc1 +479825,COc1ccc(-c2cc(C(=O)NCC3CCS(=O)(=O)CC3)cnc2)cc1,419.12823,[M+FA]-,60.0,val,COc1ccc(-c2cncc(C(=O)NCC3CCS(=O)(=O)CC3)c2)cc1 +479826,COc1ccc(-c2cc(C(=O)NCC3CCS(=O)(=O)CC3)cnc2)cc1,419.12823,[M+FA]-,15.0,val,COc1ccc(-c2cncc(C(=O)NCC3CCS(=O)(=O)CC3)c2)cc1 +479827,COc1ccc(-c2cc(C(=O)NCC3CCS(=O)(=O)CC3)cnc2)cc1,419.12823,[M+FA]-,20.0,val,COc1ccc(-c2cncc(C(=O)NCC3CCS(=O)(=O)CC3)c2)cc1 +479828,CCOc1ccccc1C(=O)N1CCc2c(cccc2S(=O)(=O)NC)C1,373.12275,[M-H]-,20.0,val,CCOc1ccccc1C(=O)N1CCc2c(cccc2S(=O)(=O)NC)C1 +479829,CCOc1ccccc1C(=O)N1CCc2c(cccc2S(=O)(=O)NC)C1,373.12275,[M-H]-,20.0,val,CCOc1ccccc1C(=O)N1CCc2c(cccc2S(=O)(=O)NC)C1 +479830,CCOc1ccccc1C(=O)N1CCc2c(cccc2S(=O)(=O)NC)C1,373.12275,[M-H]-,60.0,val,CCOc1ccccc1C(=O)N1CCc2c(cccc2S(=O)(=O)NC)C1 +479831,CCOc1ccccc1C(=O)N1CCc2c(cccc2S(=O)(=O)NC)C1,373.12275,[M-H]-,30.0,val,CCOc1ccccc1C(=O)N1CCc2c(cccc2S(=O)(=O)NC)C1 +479832,CCOc1ccccc1C(=O)N1CCc2c(cccc2S(=O)(=O)NC)C1,373.12275,[M-H]-,20.0,val,CCOc1ccccc1C(=O)N1CCc2c(cccc2S(=O)(=O)NC)C1 +479833,CCS(=O)(=O)C1CCN(C(=O)c2c(Oc3ccccc3)ccnc2)CC1,419.12823,[M+FA]-,20.0,val,CCS(=O)(=O)C1CCN(C(=O)c2cnccc2Oc2ccccc2)CC1 +479834,CCS(=O)(=O)C1CCN(C(=O)c2c(Oc3ccccc3)ccnc2)CC1,419.12823,[M+FA]-,60.0,val,CCS(=O)(=O)C1CCN(C(=O)c2cnccc2Oc2ccccc2)CC1 +479835,CCS(=O)(=O)C1CCN(C(=O)c2c(Oc3ccccc3)ccnc2)CC1,419.12823,[M+FA]-,15.0,val,CCS(=O)(=O)C1CCN(C(=O)c2cnccc2Oc2ccccc2)CC1 +479836,CCS(=O)(=O)C1CCN(C(=O)c2c(Oc3ccccc3)ccnc2)CC1,419.12823,[M+FA]-,20.0,val,CCS(=O)(=O)C1CCN(C(=O)c2cnccc2Oc2ccccc2)CC1 +479837,CCS(=O)(=O)C1CCN(C(=O)c2c(Oc3ccccc3)ccnc2)CC1,375.1373,[M+H]+,20.0,val,CCS(=O)(=O)C1CCN(C(=O)c2cnccc2Oc2ccccc2)CC1 +479838,CCS(=O)(=O)C1CCN(C(=O)c2c(Oc3ccccc3)ccnc2)CC1,375.1373,[M+H]+,20.0,val,CCS(=O)(=O)C1CCN(C(=O)c2cnccc2Oc2ccccc2)CC1 +479839,CCS(=O)(=O)C1CCN(C(=O)c2c(Oc3ccccc3)ccnc2)CC1,375.1373,[M+H]+,60.0,val,CCS(=O)(=O)C1CCN(C(=O)c2cnccc2Oc2ccccc2)CC1 +479840,CCS(=O)(=O)C1CCN(C(=O)c2c(Oc3ccccc3)ccnc2)CC1,375.1373,[M+H]+,20.0,val,CCS(=O)(=O)C1CCN(C(=O)c2cnccc2Oc2ccccc2)CC1 +479841,CCS(=O)(=O)C1CCN(C(=O)c2c(Oc3ccccc3)ccnc2)CC1,375.1373,[M+H]+,45.0,val,CCS(=O)(=O)C1CCN(C(=O)c2cnccc2Oc2ccccc2)CC1 +479842,CCS(=O)(=O)C1CCN(C(=O)c2c(Oc3ccccc3)ccnc2)CC1,375.1373,[M+H]+,60.0,val,CCS(=O)(=O)C1CCN(C(=O)c2cnccc2Oc2ccccc2)CC1 +479843,CCS(=O)(=O)C1CCN(C(=O)c2c(Oc3ccccc3)ccnc2)CC1,375.1373,[M+H]+,20.0,val,CCS(=O)(=O)C1CCN(C(=O)c2cnccc2Oc2ccccc2)CC1 +479844,CCS(=O)(=O)C1CCN(C(=O)c2c(Oc3ccccc3)ccnc2)CC1,375.1373,[M+H]+,45.0,val,CCS(=O)(=O)C1CCN(C(=O)c2cnccc2Oc2ccccc2)CC1 +479845,COc1ccc(-c2cc(C(=O)NCC3CCS(=O)(=O)CC3)cnc2)cc1,375.1373,[M+H]+,20.0,val,COc1ccc(-c2cncc(C(=O)NCC3CCS(=O)(=O)CC3)c2)cc1 +479846,COc1ccc(-c2cc(C(=O)NCC3CCS(=O)(=O)CC3)cnc2)cc1,375.1373,[M+H]+,20.0,val,COc1ccc(-c2cncc(C(=O)NCC3CCS(=O)(=O)CC3)c2)cc1 +479847,COc1ccc(-c2cc(C(=O)NCC3CCS(=O)(=O)CC3)cnc2)cc1,375.1373,[M+H]+,60.0,val,COc1ccc(-c2cncc(C(=O)NCC3CCS(=O)(=O)CC3)c2)cc1 +479848,COc1ccc(-c2cc(C(=O)NCC3CCS(=O)(=O)CC3)cnc2)cc1,375.1373,[M+H]+,20.0,val,COc1ccc(-c2cncc(C(=O)NCC3CCS(=O)(=O)CC3)c2)cc1 +479849,COc1ccc(-c2cc(C(=O)NCC3CCS(=O)(=O)CC3)cnc2)cc1,375.1373,[M+H]+,45.0,val,COc1ccc(-c2cncc(C(=O)NCC3CCS(=O)(=O)CC3)c2)cc1 +479850,CCOc1ccccc1C(=O)N1CCc2c(cccc2S(=O)(=O)NC)C1,375.1373,[M+H]+,20.0,val,CCOc1ccccc1C(=O)N1CCc2c(cccc2S(=O)(=O)NC)C1 +479851,CCOc1ccccc1C(=O)N1CCc2c(cccc2S(=O)(=O)NC)C1,375.1373,[M+H]+,20.0,val,CCOc1ccccc1C(=O)N1CCc2c(cccc2S(=O)(=O)NC)C1 +479852,CCOc1ccccc1C(=O)N1CCc2c(cccc2S(=O)(=O)NC)C1,375.1373,[M+H]+,60.0,val,CCOc1ccccc1C(=O)N1CCc2c(cccc2S(=O)(=O)NC)C1 +479853,CCOc1ccccc1C(=O)N1CCc2c(cccc2S(=O)(=O)NC)C1,375.1373,[M+H]+,30.0,val,CCOc1ccccc1C(=O)N1CCc2c(cccc2S(=O)(=O)NC)C1 +479854,CCOc1ccccc1C(=O)N1CCc2c(cccc2S(=O)(=O)NC)C1,375.1373,[M+H]+,20.0,val,CCOc1ccccc1C(=O)N1CCc2c(cccc2S(=O)(=O)NC)C1 +479855,CCOc1ccccc1C(=O)N1CCc2c(cccc2S(=O)(=O)NC)C1,375.1373,[M+H]+,60.0,val,CCOc1ccccc1C(=O)N1CCc2c(cccc2S(=O)(=O)NC)C1 +479856,CCOc1ccccc1C(=O)N1CCc2c(cccc2S(=O)(=O)NC)C1,375.1373,[M+H]+,30.0,val,CCOc1ccccc1C(=O)N1CCc2c(cccc2S(=O)(=O)NC)C1 +479857,CCOc1ccccc1C(=O)N1CCc2c(cccc2S(=O)(=O)NC)C1,375.1373,[M+H]+,20.0,val,CCOc1ccccc1C(=O)N1CCc2c(cccc2S(=O)(=O)NC)C1 +479858,CC(NS(=O)(=O)c1ccc(OCC(=O)NC2CC2)cc1)c1ccccc1,373.12275,[M-H]-,20.0,val,CC(NS(=O)(=O)c1ccc(OCC(=O)NC2CC2)cc1)c1ccccc1 +479859,CC(NS(=O)(=O)c1ccc(OCC(=O)NC2CC2)cc1)c1ccccc1,373.12275,[M-H]-,20.0,val,CC(NS(=O)(=O)c1ccc(OCC(=O)NC2CC2)cc1)c1ccccc1 +479860,CC(NS(=O)(=O)c1ccc(OCC(=O)NC2CC2)cc1)c1ccccc1,373.12275,[M-H]-,60.0,val,CC(NS(=O)(=O)c1ccc(OCC(=O)NC2CC2)cc1)c1ccccc1 +479861,CC(NS(=O)(=O)c1ccc(OCC(=O)NC2CC2)cc1)c1ccccc1,373.12275,[M-H]-,30.0,val,CC(NS(=O)(=O)c1ccc(OCC(=O)NC2CC2)cc1)c1ccccc1 +479862,CC(NS(=O)(=O)c1ccc(OCC(=O)NC2CC2)cc1)c1ccccc1,373.12275,[M-H]-,20.0,val,CC(NS(=O)(=O)c1ccc(OCC(=O)NC2CC2)cc1)c1ccccc1 +479863,CC(NS(=O)(=O)c1ccc(OCC(=O)NC2CC2)cc1)c1ccccc1,373.12275,[M-H]-,60.0,val,CC(NS(=O)(=O)c1ccc(OCC(=O)NC2CC2)cc1)c1ccccc1 +479864,CC(NS(=O)(=O)c1ccc(OCC(=O)NC2CC2)cc1)c1ccccc1,373.12275,[M-H]-,30.0,val,CC(NS(=O)(=O)c1ccc(OCC(=O)NC2CC2)cc1)c1ccccc1 +479865,CC(NS(=O)(=O)c1ccc(OCC(=O)NC2CC2)cc1)c1ccccc1,373.12275,[M-H]-,20.0,val,CC(NS(=O)(=O)c1ccc(OCC(=O)NC2CC2)cc1)c1ccccc1 +479866,CC(NS(=O)(=O)c1ccc(OCC(=O)NC2CC2)cc1)c1ccccc1,419.12823,[M+FA]-,20.0,val,CC(NS(=O)(=O)c1ccc(OCC(=O)NC2CC2)cc1)c1ccccc1 +479867,CC(NS(=O)(=O)c1ccc(OCC(=O)NC2CC2)cc1)c1ccccc1,419.12823,[M+FA]-,20.0,val,CC(NS(=O)(=O)c1ccc(OCC(=O)NC2CC2)cc1)c1ccccc1 +479868,CC(NS(=O)(=O)c1ccc(OCC(=O)NC2CC2)cc1)c1ccccc1,419.12823,[M+FA]-,60.0,val,CC(NS(=O)(=O)c1ccc(OCC(=O)NC2CC2)cc1)c1ccccc1 +479869,CC(NS(=O)(=O)c1ccc(OCC(=O)NC2CC2)cc1)c1ccccc1,419.12823,[M+FA]-,15.0,val,CC(NS(=O)(=O)c1ccc(OCC(=O)NC2CC2)cc1)c1ccccc1 +479870,CC(NS(=O)(=O)c1ccc(OCC(=O)NC2CC2)cc1)c1ccccc1,419.12823,[M+FA]-,20.0,val,CC(NS(=O)(=O)c1ccc(OCC(=O)NC2CC2)cc1)c1ccccc1 +479871,CCOc1ccc(CC(=O)Nc2ccc(N3CCCS3(=O)=O)cc2)cc1,373.12275,[M-H]-,20.0,val,CCOc1ccc(CC(=O)Nc2ccc(N3CCCS3(=O)=O)cc2)cc1 +479872,CCOc1ccc(CC(=O)Nc2ccc(N3CCCS3(=O)=O)cc2)cc1,373.12275,[M-H]-,20.0,val,CCOc1ccc(CC(=O)Nc2ccc(N3CCCS3(=O)=O)cc2)cc1 +479873,CCOc1ccc(CC(=O)Nc2ccc(N3CCCS3(=O)=O)cc2)cc1,373.12275,[M-H]-,60.0,val,CCOc1ccc(CC(=O)Nc2ccc(N3CCCS3(=O)=O)cc2)cc1 +479874,CCOc1ccc(CC(=O)Nc2ccc(N3CCCS3(=O)=O)cc2)cc1,373.12275,[M-H]-,15.0,val,CCOc1ccc(CC(=O)Nc2ccc(N3CCCS3(=O)=O)cc2)cc1 +479875,CCOc1ccc(CC(=O)Nc2ccc(N3CCCS3(=O)=O)cc2)cc1,373.12275,[M-H]-,20.0,val,CCOc1ccc(CC(=O)Nc2ccc(N3CCCS3(=O)=O)cc2)cc1 +479876,CCOc1ccc(CC(=O)Nc2ccc(N3CCCS3(=O)=O)cc2)cc1,419.12823,[M+FA]-,15.0,val,CCOc1ccc(CC(=O)Nc2ccc(N3CCCS3(=O)=O)cc2)cc1 +479877,CCOc1ccc(CC(=O)Nc2ccc(N3CCCS3(=O)=O)cc2)cc1,419.12823,[M+FA]-,15.0,val,CCOc1ccc(CC(=O)Nc2ccc(N3CCCS3(=O)=O)cc2)cc1 +479878,CCOc1ccc(CC(=O)Nc2ccc(N3CCCS3(=O)=O)cc2)cc1,419.12823,[M+FA]-,20.0,val,CCOc1ccc(CC(=O)Nc2ccc(N3CCCS3(=O)=O)cc2)cc1 +479879,CCOc1ccc(CC(=O)Nc2ccc(N3CCCS3(=O)=O)cc2)cc1,419.12823,[M+FA]-,60.0,val,CCOc1ccc(CC(=O)Nc2ccc(N3CCCS3(=O)=O)cc2)cc1 +479880,CCOc1ccc(CC(=O)Nc2ccc(N3CCCS3(=O)=O)cc2)cc1,419.12823,[M+FA]-,15.0,val,CCOc1ccc(CC(=O)Nc2ccc(N3CCCS3(=O)=O)cc2)cc1 +479881,COc1ccc(NS(=O)(=O)CCc2ccccc2)cc1N1CCCC1=O,373.12275,[M-H]-,20.0,val,COc1ccc(NS(=O)(=O)CCc2ccccc2)cc1N1CCCC1=O +479882,COc1ccc(NS(=O)(=O)CCc2ccccc2)cc1N1CCCC1=O,373.12275,[M-H]-,20.0,val,COc1ccc(NS(=O)(=O)CCc2ccccc2)cc1N1CCCC1=O +479883,COc1ccc(NS(=O)(=O)CCc2ccccc2)cc1N1CCCC1=O,373.12275,[M-H]-,60.0,val,COc1ccc(NS(=O)(=O)CCc2ccccc2)cc1N1CCCC1=O +479884,COc1ccc(NS(=O)(=O)CCc2ccccc2)cc1N1CCCC1=O,373.12275,[M-H]-,30.0,val,COc1ccc(NS(=O)(=O)CCc2ccccc2)cc1N1CCCC1=O +479885,COc1ccc(NS(=O)(=O)CCc2ccccc2)cc1N1CCCC1=O,373.12275,[M-H]-,20.0,val,COc1ccc(NS(=O)(=O)CCc2ccccc2)cc1N1CCCC1=O +479886,COc1ccc(NS(=O)(=O)CCc2ccccc2)cc1N1CCCC1=O,373.12275,[M-H]-,30.0,val,COc1ccc(NS(=O)(=O)CCc2ccccc2)cc1N1CCCC1=O +479887,COc1ccc(NS(=O)(=O)CCc2ccccc2)cc1N1CCCC1=O,373.12275,[M-H]-,60.0,val,COc1ccc(NS(=O)(=O)CCc2ccccc2)cc1N1CCCC1=O +479888,COc1ccc(NS(=O)(=O)CCc2ccccc2)cc1N1CCCC1=O,373.12275,[M-H]-,20.0,val,COc1ccc(NS(=O)(=O)CCc2ccccc2)cc1N1CCCC1=O +479889,COc1ccc(NS(=O)(=O)CCc2ccccc2)cc1N1CCCC1=O,409.09943,[M+Cl]-,20.0,val,COc1ccc(NS(=O)(=O)CCc2ccccc2)cc1N1CCCC1=O +479890,COc1ccc(NS(=O)(=O)CCc2ccccc2)cc1N1CCCC1=O,409.09943,[M+Cl]-,20.0,val,COc1ccc(NS(=O)(=O)CCc2ccccc2)cc1N1CCCC1=O +479891,COc1ccc(NS(=O)(=O)CCc2ccccc2)cc1N1CCCC1=O,409.09943,[M+Cl]-,60.0,val,COc1ccc(NS(=O)(=O)CCc2ccccc2)cc1N1CCCC1=O +479892,COc1ccc(NS(=O)(=O)CCc2ccccc2)cc1N1CCCC1=O,409.09943,[M+Cl]-,15.0,val,COc1ccc(NS(=O)(=O)CCc2ccccc2)cc1N1CCCC1=O +479893,COc1ccc(NS(=O)(=O)CCc2ccccc2)cc1N1CCCC1=O,409.09943,[M+Cl]-,20.0,val,COc1ccc(NS(=O)(=O)CCc2ccccc2)cc1N1CCCC1=O +479894,O=C(Cc1ccccc1)Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1,373.12275,[M-H]-,20.0,val,O=C(Cc1ccccc1)Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1 +479895,O=C(Cc1ccccc1)Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1,373.12275,[M-H]-,20.0,val,O=C(Cc1ccccc1)Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1 +479896,O=C(Cc1ccccc1)Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1,373.12275,[M-H]-,45.0,val,O=C(Cc1ccccc1)Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1 +479897,O=C(Cc1ccccc1)Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1,373.12275,[M-H]-,60.0,val,O=C(Cc1ccccc1)Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1 +479898,O=C(Cc1ccccc1)Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1,373.12275,[M-H]-,20.0,val,O=C(Cc1ccccc1)Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1 +479899,O=C(Cc1ccccc1)Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1,373.12275,[M-H]-,45.0,val,O=C(Cc1ccccc1)Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1 +479900,O=C(Cc1ccccc1)Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1,373.12275,[M-H]-,20.0,val,O=C(Cc1ccccc1)Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1 +479901,O=C(Cc1ccccc1)Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1,373.12275,[M-H]-,60.0,val,O=C(Cc1ccccc1)Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1 +479902,O=C(Cc1ccccc1)Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1,409.09943,[M+Cl]-,20.0,val,O=C(Cc1ccccc1)Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1 +479903,O=C(Cc1ccccc1)Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1,409.09943,[M+Cl]-,20.0,val,O=C(Cc1ccccc1)Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1 +479904,O=C(Cc1ccccc1)Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1,409.09943,[M+Cl]-,60.0,val,O=C(Cc1ccccc1)Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1 +479905,O=C(Cc1ccccc1)Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1,409.09943,[M+Cl]-,15.0,val,O=C(Cc1ccccc1)Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1 +479906,O=C(Cc1ccccc1)Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1,409.09943,[M+Cl]-,20.0,val,O=C(Cc1ccccc1)Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1 +479907,O=C(Cc1ccccc1)Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1,419.12823,[M+FA]-,20.0,val,O=C(Cc1ccccc1)Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1 +479908,O=C(Cc1ccccc1)Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1,419.12823,[M+FA]-,20.0,val,O=C(Cc1ccccc1)Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1 +479909,O=C(Cc1ccccc1)Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1,419.12823,[M+FA]-,60.0,val,O=C(Cc1ccccc1)Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1 +479910,O=C(Cc1ccccc1)Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1,419.12823,[M+FA]-,15.0,val,O=C(Cc1ccccc1)Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1 +479911,O=C(Cc1ccccc1)Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1,419.12823,[M+FA]-,20.0,val,O=C(Cc1ccccc1)Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1 +479912,COc1cc(C)c(C)cc1S(=O)(=O)Nc1ccc(N2CCCC2=O)cc1,373.12275,[M-H]-,20.0,val,COc1cc(C)c(C)cc1S(=O)(=O)Nc1ccc(N2CCCC2=O)cc1 +479913,COc1cc(C)c(C)cc1S(=O)(=O)Nc1ccc(N2CCCC2=O)cc1,373.12275,[M-H]-,20.0,val,COc1cc(C)c(C)cc1S(=O)(=O)Nc1ccc(N2CCCC2=O)cc1 +479914,COc1cc(C)c(C)cc1S(=O)(=O)Nc1ccc(N2CCCC2=O)cc1,373.12275,[M-H]-,60.0,val,COc1cc(C)c(C)cc1S(=O)(=O)Nc1ccc(N2CCCC2=O)cc1 +479915,COc1cc(C)c(C)cc1S(=O)(=O)Nc1ccc(N2CCCC2=O)cc1,373.12275,[M-H]-,20.0,val,COc1cc(C)c(C)cc1S(=O)(=O)Nc1ccc(N2CCCC2=O)cc1 +479916,COc1cc(C)c(C)cc1S(=O)(=O)Nc1ccc(N2CCCC2=O)cc1,373.12275,[M-H]-,60.0,val,COc1cc(C)c(C)cc1S(=O)(=O)Nc1ccc(N2CCCC2=O)cc1 +479917,O=C(Cc1ccccc1)Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1,375.1373,[M+H]+,20.0,val,O=C(Cc1ccccc1)Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1 +479918,O=C(Cc1ccccc1)Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1,375.1373,[M+H]+,20.0,val,O=C(Cc1ccccc1)Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1 +479919,O=C(Cc1ccccc1)Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1,375.1373,[M+H]+,60.0,val,O=C(Cc1ccccc1)Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1 +479920,O=C(Cc1ccccc1)Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1,375.1373,[M+H]+,30.0,val,O=C(Cc1ccccc1)Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1 +479921,O=C(Cc1ccccc1)Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1,375.1373,[M+H]+,20.0,val,O=C(Cc1ccccc1)Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1 +479922,COc1ccc(C2=NN(S(C)(=O)=O)C(c3cccc(C)c3)C2)cc1OC,375.1373,[M+H]+,20.0,val,COc1ccc(C2=NN(S(C)(=O)=O)C(c3cccc(C)c3)C2)cc1OC +479923,COc1ccc(C2=NN(S(C)(=O)=O)C(c3cccc(C)c3)C2)cc1OC,375.1373,[M+H]+,20.0,val,COc1ccc(C2=NN(S(C)(=O)=O)C(c3cccc(C)c3)C2)cc1OC +479924,COc1ccc(C2=NN(S(C)(=O)=O)C(c3cccc(C)c3)C2)cc1OC,375.1373,[M+H]+,60.0,val,COc1ccc(C2=NN(S(C)(=O)=O)C(c3cccc(C)c3)C2)cc1OC +479925,COc1ccc(C2=NN(S(C)(=O)=O)C(c3cccc(C)c3)C2)cc1OC,375.1373,[M+H]+,30.0,val,COc1ccc(C2=NN(S(C)(=O)=O)C(c3cccc(C)c3)C2)cc1OC +479926,COc1ccc(C2=NN(S(C)(=O)=O)C(c3cccc(C)c3)C2)cc1OC,375.1373,[M+H]+,20.0,val,COc1ccc(C2=NN(S(C)(=O)=O)C(c3cccc(C)c3)C2)cc1OC +479927,CCOc1ccc(CC(=O)Nc2ccc(N3CCCS3(=O)=O)cc2)cc1,375.1373,[M+H]+,20.0,val,CCOc1ccc(CC(=O)Nc2ccc(N3CCCS3(=O)=O)cc2)cc1 +479928,CCOc1ccc(CC(=O)Nc2ccc(N3CCCS3(=O)=O)cc2)cc1,375.1373,[M+H]+,20.0,val,CCOc1ccc(CC(=O)Nc2ccc(N3CCCS3(=O)=O)cc2)cc1 +479929,CCOc1ccc(CC(=O)Nc2ccc(N3CCCS3(=O)=O)cc2)cc1,375.1373,[M+H]+,60.0,val,CCOc1ccc(CC(=O)Nc2ccc(N3CCCS3(=O)=O)cc2)cc1 +479930,CCOc1ccc(CC(=O)Nc2ccc(N3CCCS3(=O)=O)cc2)cc1,375.1373,[M+H]+,30.0,val,CCOc1ccc(CC(=O)Nc2ccc(N3CCCS3(=O)=O)cc2)cc1 +479931,CCOc1ccc(CC(=O)Nc2ccc(N3CCCS3(=O)=O)cc2)cc1,375.1373,[M+H]+,20.0,val,CCOc1ccc(CC(=O)Nc2ccc(N3CCCS3(=O)=O)cc2)cc1 +479932,CCOc1ccc(CC(=O)Nc2ccc(N3CCCS3(=O)=O)cc2)cc1,375.1373,[M+H]+,60.0,val,CCOc1ccc(CC(=O)Nc2ccc(N3CCCS3(=O)=O)cc2)cc1 +479933,CCOc1ccc(CC(=O)Nc2ccc(N3CCCS3(=O)=O)cc2)cc1,375.1373,[M+H]+,30.0,val,CCOc1ccc(CC(=O)Nc2ccc(N3CCCS3(=O)=O)cc2)cc1 +479934,CCOc1ccc(CC(=O)Nc2ccc(N3CCCS3(=O)=O)cc2)cc1,375.1373,[M+H]+,20.0,val,CCOc1ccc(CC(=O)Nc2ccc(N3CCCS3(=O)=O)cc2)cc1 +479935,COc1cc(C)c(C)cc1S(=O)(=O)Nc1ccc(N2CCCC2=O)cc1,375.1373,[M+H]+,20.0,val,COc1cc(C)c(C)cc1S(=O)(=O)Nc1ccc(N2CCCC2=O)cc1 +479936,COc1cc(C)c(C)cc1S(=O)(=O)Nc1ccc(N2CCCC2=O)cc1,375.1373,[M+H]+,20.0,val,COc1cc(C)c(C)cc1S(=O)(=O)Nc1ccc(N2CCCC2=O)cc1 +479937,COc1cc(C)c(C)cc1S(=O)(=O)Nc1ccc(N2CCCC2=O)cc1,375.1373,[M+H]+,60.0,val,COc1cc(C)c(C)cc1S(=O)(=O)Nc1ccc(N2CCCC2=O)cc1 +479938,COc1cc(C)c(C)cc1S(=O)(=O)Nc1ccc(N2CCCC2=O)cc1,375.1373,[M+H]+,15.0,val,COc1cc(C)c(C)cc1S(=O)(=O)Nc1ccc(N2CCCC2=O)cc1 +479939,COc1cc(C)c(C)cc1S(=O)(=O)Nc1ccc(N2CCCC2=O)cc1,375.1373,[M+H]+,20.0,val,COc1cc(C)c(C)cc1S(=O)(=O)Nc1ccc(N2CCCC2=O)cc1 +479940,COc1ccc(NS(=O)(=O)CCc2ccccc2)cc1N1CCCC1=O,375.1373,[M+H]+,20.0,val,COc1ccc(NS(=O)(=O)CCc2ccccc2)cc1N1CCCC1=O +479941,COc1ccc(NS(=O)(=O)CCc2ccccc2)cc1N1CCCC1=O,375.1373,[M+H]+,20.0,val,COc1ccc(NS(=O)(=O)CCc2ccccc2)cc1N1CCCC1=O +479942,COc1ccc(NS(=O)(=O)CCc2ccccc2)cc1N1CCCC1=O,375.1373,[M+H]+,60.0,val,COc1ccc(NS(=O)(=O)CCc2ccccc2)cc1N1CCCC1=O +479943,COc1ccc(NS(=O)(=O)CCc2ccccc2)cc1N1CCCC1=O,375.1373,[M+H]+,30.0,val,COc1ccc(NS(=O)(=O)CCc2ccccc2)cc1N1CCCC1=O +479944,COc1ccc(NS(=O)(=O)CCc2ccccc2)cc1N1CCCC1=O,375.1373,[M+H]+,20.0,val,COc1ccc(NS(=O)(=O)CCc2ccccc2)cc1N1CCCC1=O +479945,COc1ccc(NS(=O)(=O)CCc2ccccc2)cc1N1CCCC1=O,375.1373,[M+H]+,30.0,val,COc1ccc(NS(=O)(=O)CCc2ccccc2)cc1N1CCCC1=O +479946,COc1ccc(NS(=O)(=O)CCc2ccccc2)cc1N1CCCC1=O,375.1373,[M+H]+,60.0,val,COc1ccc(NS(=O)(=O)CCc2ccccc2)cc1N1CCCC1=O +479947,COc1ccc(NS(=O)(=O)CCc2ccccc2)cc1N1CCCC1=O,375.1373,[M+H]+,20.0,val,COc1ccc(NS(=O)(=O)CCc2ccccc2)cc1N1CCCC1=O +479948,COc1ccc(NS(=O)(=O)CCc2ccccc2)cc1N1CCCC1=O,397.11925,[M+Na]+,45.0,val,COc1ccc(NS(=O)(=O)CCc2ccccc2)cc1N1CCCC1=O +479949,COc1ccc(NS(=O)(=O)CCc2ccccc2)cc1N1CCCC1=O,397.11925,[M+Na]+,45.0,val,COc1ccc(NS(=O)(=O)CCc2ccccc2)cc1N1CCCC1=O +479950,COc1ccc(NS(=O)(=O)CCc2ccccc2)cc1N1CCCC1=O,397.11925,[M+Na]+,45.0,val,COc1ccc(NS(=O)(=O)CCc2ccccc2)cc1N1CCCC1=O +479951,COc1ccc(NS(=O)(=O)CCc2ccccc2)cc1N1CCCC1=O,397.11925,[M+Na]+,60.0,val,COc1ccc(NS(=O)(=O)CCc2ccccc2)cc1N1CCCC1=O +479952,COc1ccc(NS(=O)(=O)CCc2ccccc2)cc1N1CCCC1=O,397.11925,[M+Na]+,20.0,val,COc1ccc(NS(=O)(=O)CCc2ccccc2)cc1N1CCCC1=O +479953,CC(C)=CCC/C(C)=C/COc1cc2c(cc1)ccc(=O)o2,299.16417,[M+H]+,20.0,val,CC(C)=CCC/C(C)=C/COc1ccc2ccc(=O)oc2c1 +479954,CC(C)=CCC/C(C)=C/COc1cc2c(cc1)ccc(=O)o2,299.16417,[M+H]+,20.0,val,CC(C)=CCC/C(C)=C/COc1ccc2ccc(=O)oc2c1 +479955,CC(C)=CCC/C(C)=C/COc1cc2c(cc1)ccc(=O)o2,299.16417,[M+H]+,60.0,val,CC(C)=CCC/C(C)=C/COc1ccc2ccc(=O)oc2c1 +479956,CC(C)=CCC/C(C)=C/COc1cc2c(cc1)ccc(=O)o2,299.16417,[M+H]+,15.0,val,CC(C)=CCC/C(C)=C/COc1ccc2ccc(=O)oc2c1 +479957,CC(C)=CCC/C(C)=C/COc1cc2c(cc1)ccc(=O)o2,299.16417,[M+H]+,20.0,val,CC(C)=CCC/C(C)=C/COc1ccc2ccc(=O)oc2c1 +479958,CC(C)=CCC/C(C)=C/Cc1c2oc(=O)ccc2ccc1O,297.14962,[M-H]-,45.0,val,CC(C)=CCC/C(C)=C/Cc1c(O)ccc2ccc(=O)oc12 +479959,CC(C)=CCC/C(C)=C/Cc1c2oc(=O)ccc2ccc1O,297.14962,[M-H]-,45.0,val,CC(C)=CCC/C(C)=C/Cc1c(O)ccc2ccc(=O)oc12 +479960,CC(C)=CCC/C(C)=C/Cc1c2oc(=O)ccc2ccc1O,297.14962,[M-H]-,20.0,val,CC(C)=CCC/C(C)=C/Cc1c(O)ccc2ccc(=O)oc12 +479961,CC(C)=CCC/C(C)=C/Cc1c2oc(=O)ccc2ccc1O,297.14962,[M-H]-,60.0,val,CC(C)=CCC/C(C)=C/Cc1c(O)ccc2ccc(=O)oc12 +479962,CC(C)=CCC/C(C)=C/Cc1c2oc(=O)ccc2ccc1O,297.14962,[M-H]-,45.0,val,CC(C)=CCC/C(C)=C/Cc1c(O)ccc2ccc(=O)oc12 +479963,CC(C)=CCC/C(C)=C/Cc1c2oc(=O)ccc2ccc1O,297.14962,[M-H]-,20.0,val,CC(C)=CCC/C(C)=C/Cc1c(O)ccc2ccc(=O)oc12 +479964,CC(C)=CCC/C(C)=C/Cc1c2oc(=O)ccc2ccc1O,297.14962,[M-H]-,60.0,val,CC(C)=CCC/C(C)=C/Cc1c(O)ccc2ccc(=O)oc12 +479965,CC(C)=CCC/C(C)=C/Cc1c2oc(=O)ccc2ccc1O,297.14962,[M-H]-,45.0,val,CC(C)=CCC/C(C)=C/Cc1c(O)ccc2ccc(=O)oc12 +479966,CC(C)=CCC/C(C)=C/Cc1c(O)cc2oc(=O)ccc2c1,297.14962,[M-H]-,20.0,val,CC(C)=CCC/C(C)=C/Cc1cc2ccc(=O)oc2cc1O +479967,CC(C)=CCC/C(C)=C/Cc1c(O)cc2oc(=O)ccc2c1,297.14962,[M-H]-,20.0,val,CC(C)=CCC/C(C)=C/Cc1cc2ccc(=O)oc2cc1O +479968,CC(C)=CCC/C(C)=C/Cc1c(O)cc2oc(=O)ccc2c1,297.14962,[M-H]-,60.0,val,CC(C)=CCC/C(C)=C/Cc1cc2ccc(=O)oc2cc1O +479969,CC(C)=CCC/C(C)=C/Cc1c(O)cc2oc(=O)ccc2c1,297.14962,[M-H]-,20.0,val,CC(C)=CCC/C(C)=C/Cc1cc2ccc(=O)oc2cc1O +479970,CC(C)=CCC/C(C)=C/Cc1c(O)cc2oc(=O)ccc2c1,297.14962,[M-H]-,45.0,val,CC(C)=CCC/C(C)=C/Cc1cc2ccc(=O)oc2cc1O +479971,O=C(CCCCc1ccc(O)cc1)CCc1ccc(O)cc1,297.14962,[M-H]-,20.0,val,O=C(CCCCc1ccc(O)cc1)CCc1ccc(O)cc1 +479972,O=C(CCCCc1ccc(O)cc1)CCc1ccc(O)cc1,297.14962,[M-H]-,20.0,val,O=C(CCCCc1ccc(O)cc1)CCc1ccc(O)cc1 +479973,O=C(CCCCc1ccc(O)cc1)CCc1ccc(O)cc1,297.14962,[M-H]-,60.0,val,O=C(CCCCc1ccc(O)cc1)CCc1ccc(O)cc1 +479974,O=C(CCCCc1ccc(O)cc1)CCc1ccc(O)cc1,297.14962,[M-H]-,30.0,val,O=C(CCCCc1ccc(O)cc1)CCc1ccc(O)cc1 +479975,O=C(CCCCc1ccc(O)cc1)CCc1ccc(O)cc1,297.14962,[M-H]-,20.0,val,O=C(CCCCc1ccc(O)cc1)CCc1ccc(O)cc1 +479976,O=C(CCCCc1ccc(O)cc1)CCc1ccc(O)cc1,297.14962,[M-H]-,60.0,val,O=C(CCCCc1ccc(O)cc1)CCc1ccc(O)cc1 +479977,O=C(CCCCc1ccc(O)cc1)CCc1ccc(O)cc1,297.14962,[M-H]-,30.0,val,O=C(CCCCc1ccc(O)cc1)CCc1ccc(O)cc1 +479978,O=C(CCCCc1ccc(O)cc1)CCc1ccc(O)cc1,297.14962,[M-H]-,20.0,val,O=C(CCCCc1ccc(O)cc1)CCc1ccc(O)cc1 +479979,O=C(CCCCc1ccc(O)cc1)CCc1ccc(O)cc1,333.1263,[M+Cl]-,20.0,val,O=C(CCCCc1ccc(O)cc1)CCc1ccc(O)cc1 +479980,O=C(CCCCc1ccc(O)cc1)CCc1ccc(O)cc1,333.1263,[M+Cl]-,20.0,val,O=C(CCCCc1ccc(O)cc1)CCc1ccc(O)cc1 +479981,O=C(CCCCc1ccc(O)cc1)CCc1ccc(O)cc1,333.1263,[M+Cl]-,60.0,val,O=C(CCCCc1ccc(O)cc1)CCc1ccc(O)cc1 +479982,O=C(CCCCc1ccc(O)cc1)CCc1ccc(O)cc1,333.1263,[M+Cl]-,15.0,val,O=C(CCCCc1ccc(O)cc1)CCc1ccc(O)cc1 +479983,O=C(CCCCc1ccc(O)cc1)CCc1ccc(O)cc1,333.1263,[M+Cl]-,20.0,val,O=C(CCCCc1ccc(O)cc1)CCc1ccc(O)cc1 +479984,O=C(CCCCc1ccc(O)cc1)CCc1ccc(O)cc1,343.1551,[M+FA]-,20.0,val,O=C(CCCCc1ccc(O)cc1)CCc1ccc(O)cc1 +479985,O=C(CCCCc1ccc(O)cc1)CCc1ccc(O)cc1,343.1551,[M+FA]-,20.0,val,O=C(CCCCc1ccc(O)cc1)CCc1ccc(O)cc1 +479986,O=C(CCCCc1ccc(O)cc1)CCc1ccc(O)cc1,343.1551,[M+FA]-,60.0,val,O=C(CCCCc1ccc(O)cc1)CCc1ccc(O)cc1 +479987,O=C(CCCCc1ccc(O)cc1)CCc1ccc(O)cc1,343.1551,[M+FA]-,15.0,val,O=C(CCCCc1ccc(O)cc1)CCc1ccc(O)cc1 +479988,O=C(CCCCc1ccc(O)cc1)CCc1ccc(O)cc1,343.1551,[M+FA]-,20.0,val,O=C(CCCCc1ccc(O)cc1)CCc1ccc(O)cc1 +479989,CC(C)=CCC/C(C)=C/COc1cc2c(cc1)ccc(=O)o2,299.16417,[M+H]+,20.0,val,CC(C)=CCC/C(C)=C/COc1ccc2ccc(=O)oc2c1 +479990,CC(C)=CCC/C(C)=C/COc1cc2c(cc1)ccc(=O)o2,299.16417,[M+H]+,20.0,val,CC(C)=CCC/C(C)=C/COc1ccc2ccc(=O)oc2c1 +479991,CC(C)=CCC/C(C)=C/COc1cc2c(cc1)ccc(=O)o2,299.16417,[M+H]+,60.0,val,CC(C)=CCC/C(C)=C/COc1ccc2ccc(=O)oc2c1 +479992,CC(C)=CCC/C(C)=C/COc1cc2c(cc1)ccc(=O)o2,299.16417,[M+H]+,15.0,val,CC(C)=CCC/C(C)=C/COc1ccc2ccc(=O)oc2c1 +479993,CC(C)=CCC/C(C)=C/COc1cc2c(cc1)ccc(=O)o2,299.16417,[M+H]+,20.0,val,CC(C)=CCC/C(C)=C/COc1ccc2ccc(=O)oc2c1 +479994,C=CC(C)(C)c1cc2cc(CC=C(C)C)c(O)cc2oc1=O,316.19072,[M+NH4]+,20.0,val,C=CC(C)(C)c1cc2cc(CC=C(C)C)c(O)cc2oc1=O +479995,C=CC(C)(C)c1cc2cc(CC=C(C)C)c(O)cc2oc1=O,316.19072,[M+NH4]+,20.0,val,C=CC(C)(C)c1cc2cc(CC=C(C)C)c(O)cc2oc1=O +479996,C=CC(C)(C)c1cc2cc(CC=C(C)C)c(O)cc2oc1=O,316.19072,[M+NH4]+,60.0,val,C=CC(C)(C)c1cc2cc(CC=C(C)C)c(O)cc2oc1=O +479997,C=CC(C)(C)c1cc2cc(CC=C(C)C)c(O)cc2oc1=O,316.19072,[M+NH4]+,20.0,val,C=CC(C)(C)c1cc2cc(CC=C(C)C)c(O)cc2oc1=O +479998,C=CC(C)(C)c1cc2cc(CC=C(C)C)c(O)cc2oc1=O,316.19072,[M+NH4]+,45.0,val,C=CC(C)(C)c1cc2cc(CC=C(C)C)c(O)cc2oc1=O +479999,C=CC(C)(C)c1cc2cc(CC=C(C)C)c(O)cc2oc1=O,316.19072,[M+NH4]+,60.0,val,C=CC(C)(C)c1cc2cc(CC=C(C)C)c(O)cc2oc1=O +480000,C=CC(C)(C)c1cc2cc(CC=C(C)C)c(O)cc2oc1=O,316.19072,[M+NH4]+,20.0,val,C=CC(C)(C)c1cc2cc(CC=C(C)C)c(O)cc2oc1=O +480001,C=CC(C)(C)c1cc2cc(CC=C(C)C)c(O)cc2oc1=O,316.19072,[M+NH4]+,45.0,val,C=CC(C)(C)c1cc2cc(CC=C(C)C)c(O)cc2oc1=O +480002,CC(C)=CCC/C(C)=C/Cc1c(O)cc2oc(=O)ccc2c1,299.16417,[M+H]+,20.0,val,CC(C)=CCC/C(C)=C/Cc1cc2ccc(=O)oc2cc1O +480003,CC(C)=CCC/C(C)=C/Cc1c(O)cc2oc(=O)ccc2c1,299.16417,[M+H]+,20.0,val,CC(C)=CCC/C(C)=C/Cc1cc2ccc(=O)oc2cc1O +480004,CC(C)=CCC/C(C)=C/Cc1c(O)cc2oc(=O)ccc2c1,299.16417,[M+H]+,60.0,val,CC(C)=CCC/C(C)=C/Cc1cc2ccc(=O)oc2cc1O +480005,CC(C)=CCC/C(C)=C/Cc1c(O)cc2oc(=O)ccc2c1,299.16417,[M+H]+,30.0,val,CC(C)=CCC/C(C)=C/Cc1cc2ccc(=O)oc2cc1O +480006,CC(C)=CCC/C(C)=C/Cc1c(O)cc2oc(=O)ccc2c1,299.16417,[M+H]+,20.0,val,CC(C)=CCC/C(C)=C/Cc1cc2ccc(=O)oc2cc1O +480007,COc1c(O)cc2c(c1)CC(C)C(C)C2c1cc(O)c(O)cc1,313.14453,[M-H]-,20.0,val,COc1cc2c(cc1O)C(c1ccc(O)c(O)c1)C(C)C(C)C2 +480008,COc1c(O)cc2c(c1)CC(C)C(C)C2c1cc(O)c(O)cc1,313.14453,[M-H]-,20.0,val,COc1cc2c(cc1O)C(c1ccc(O)c(O)c1)C(C)C(C)C2 +480009,COc1c(O)cc2c(c1)CC(C)C(C)C2c1cc(O)c(O)cc1,313.14453,[M-H]-,60.0,val,COc1cc2c(cc1O)C(c1ccc(O)c(O)c1)C(C)C(C)C2 +480010,COc1c(O)cc2c(c1)CC(C)C(C)C2c1cc(O)c(O)cc1,313.14453,[M-H]-,20.0,val,COc1cc2c(cc1O)C(c1ccc(O)c(O)c1)C(C)C(C)C2 +480011,COc1c(O)cc2c(c1)CC(C)C(C)C2c1cc(O)c(O)cc1,313.14453,[M-H]-,45.0,val,COc1cc2c(cc1O)C(c1ccc(O)c(O)c1)C(C)C(C)C2 +480012,COc1c(O)cc2c(c1)CC(C)C(C)C2c1cc(O)c(O)cc1,313.14453,[M-H]-,60.0,val,COc1cc2c(cc1O)C(c1ccc(O)c(O)c1)C(C)C(C)C2 +480013,COc1c(O)cc2c(c1)CC(C)C(C)C2c1cc(O)c(O)cc1,313.14453,[M-H]-,20.0,val,COc1cc2c(cc1O)C(c1ccc(O)c(O)c1)C(C)C(C)C2 +480014,COc1c(O)cc2c(c1)CC(C)C(C)C2c1cc(O)c(O)cc1,313.14453,[M-H]-,45.0,val,COc1cc2c(cc1O)C(c1ccc(O)c(O)c1)C(C)C(C)C2 +480015,COc1c(O)cc2c(c1)CC(C)C(C)C2c1cc(O)c(O)cc1,349.12121,[M+Cl]-,20.0,val,COc1cc2c(cc1O)C(c1ccc(O)c(O)c1)C(C)C(C)C2 +480016,COc1c(O)cc2c(c1)CC(C)C(C)C2c1cc(O)c(O)cc1,359.15001,[M+FA]-,20.0,val,COc1cc2c(cc1O)C(c1ccc(O)c(O)c1)C(C)C(C)C2 +480017,COc1c(O)cc2c(c1)CC(C)C(C)C2c1cc(O)c(O)cc1,359.15001,[M+FA]-,20.0,val,COc1cc2c(cc1O)C(c1ccc(O)c(O)c1)C(C)C(C)C2 +480018,COc1c(O)cc2c(c1)CC(C)C(C)C2c1cc(O)c(O)cc1,359.15001,[M+FA]-,60.0,val,COc1cc2c(cc1O)C(c1ccc(O)c(O)c1)C(C)C(C)C2 +480019,COc1c(O)cc2c(c1)CC(C)C(C)C2c1cc(O)c(O)cc1,359.15001,[M+FA]-,15.0,val,COc1cc2c(cc1O)C(c1ccc(O)c(O)c1)C(C)C(C)C2 +480020,COc1c(O)cc2c(c1)CC(C)C(C)C2c1cc(O)c(O)cc1,359.15001,[M+FA]-,20.0,val,COc1cc2c(cc1O)C(c1ccc(O)c(O)c1)C(C)C(C)C2 +480021,O=C(CCc1ccc(O)cc1)CC(O)CCc1ccc(O)cc1,313.14453,[M-H]-,20.0,val,O=C(CCc1ccc(O)cc1)CC(O)CCc1ccc(O)cc1 +480022,O=C(CCc1ccc(O)cc1)CC(O)CCc1ccc(O)cc1,313.14453,[M-H]-,20.0,val,O=C(CCc1ccc(O)cc1)CC(O)CCc1ccc(O)cc1 +480023,O=C(CCc1ccc(O)cc1)CC(O)CCc1ccc(O)cc1,313.14453,[M-H]-,60.0,val,O=C(CCc1ccc(O)cc1)CC(O)CCc1ccc(O)cc1 +480024,O=C(CCc1ccc(O)cc1)CC(O)CCc1ccc(O)cc1,313.14453,[M-H]-,30.0,val,O=C(CCc1ccc(O)cc1)CC(O)CCc1ccc(O)cc1 +480025,O=C(CCc1ccc(O)cc1)CC(O)CCc1ccc(O)cc1,313.14453,[M-H]-,20.0,val,O=C(CCc1ccc(O)cc1)CC(O)CCc1ccc(O)cc1 +480026,O=C(CCc1ccc(O)cc1)CC(O)CCc1ccc(O)cc1,313.14453,[M-H]-,60.0,val,O=C(CCc1ccc(O)cc1)CC(O)CCc1ccc(O)cc1 +480027,O=C(CCc1ccc(O)cc1)CC(O)CCc1ccc(O)cc1,313.14453,[M-H]-,30.0,val,O=C(CCc1ccc(O)cc1)CC(O)CCc1ccc(O)cc1 +480028,O=C(CCc1ccc(O)cc1)CC(O)CCc1ccc(O)cc1,313.14453,[M-H]-,20.0,val,O=C(CCc1ccc(O)cc1)CC(O)CCc1ccc(O)cc1 +480029,O=C(CCc1ccc(O)cc1)CC(O)CCc1ccc(O)cc1,349.12121,[M+Cl]-,20.0,val,O=C(CCc1ccc(O)cc1)CC(O)CCc1ccc(O)cc1 +480030,O=C(CCc1ccc(O)cc1)CC(O)CCc1ccc(O)cc1,349.12121,[M+Cl]-,20.0,val,O=C(CCc1ccc(O)cc1)CC(O)CCc1ccc(O)cc1 +480031,O=C(CCc1ccc(O)cc1)CC(O)CCc1ccc(O)cc1,349.12121,[M+Cl]-,60.0,val,O=C(CCc1ccc(O)cc1)CC(O)CCc1ccc(O)cc1 +480032,O=C(CCc1ccc(O)cc1)CC(O)CCc1ccc(O)cc1,349.12121,[M+Cl]-,15.0,val,O=C(CCc1ccc(O)cc1)CC(O)CCc1ccc(O)cc1 +480033,O=C(CCc1ccc(O)cc1)CC(O)CCc1ccc(O)cc1,349.12121,[M+Cl]-,20.0,val,O=C(CCc1ccc(O)cc1)CC(O)CCc1ccc(O)cc1 +480034,O=C(CCc1ccc(O)cc1)CC(O)CCc1ccc(O)cc1,359.15001,[M+FA]-,20.0,val,O=C(CCc1ccc(O)cc1)CC(O)CCc1ccc(O)cc1 +480035,O=C(CCc1ccc(O)cc1)CC(O)CCc1ccc(O)cc1,359.15001,[M+FA]-,20.0,val,O=C(CCc1ccc(O)cc1)CC(O)CCc1ccc(O)cc1 +480036,O=C(CCc1ccc(O)cc1)CC(O)CCc1ccc(O)cc1,359.15001,[M+FA]-,60.0,val,O=C(CCc1ccc(O)cc1)CC(O)CCc1ccc(O)cc1 +480037,O=C(CCc1ccc(O)cc1)CC(O)CCc1ccc(O)cc1,359.15001,[M+FA]-,30.0,val,O=C(CCc1ccc(O)cc1)CC(O)CCc1ccc(O)cc1 +480038,O=C(CCc1ccc(O)cc1)CC(O)CCc1ccc(O)cc1,359.15001,[M+FA]-,20.0,val,O=C(CCc1ccc(O)cc1)CC(O)CCc1ccc(O)cc1 +480039,O=C(CCCCc1ccc(O)cc1)CCc1cc(O)c(O)cc1,313.14453,[M-H]-,20.0,val,O=C(CCCCc1ccc(O)cc1)CCc1ccc(O)c(O)c1 +480040,O=C(CCCCc1ccc(O)cc1)CCc1cc(O)c(O)cc1,313.14453,[M-H]-,20.0,val,O=C(CCCCc1ccc(O)cc1)CCc1ccc(O)c(O)c1 +480041,O=C(CCCCc1ccc(O)cc1)CCc1cc(O)c(O)cc1,313.14453,[M-H]-,60.0,val,O=C(CCCCc1ccc(O)cc1)CCc1ccc(O)c(O)c1 +480042,O=C(CCCCc1ccc(O)cc1)CCc1cc(O)c(O)cc1,313.14453,[M-H]-,20.0,val,O=C(CCCCc1ccc(O)cc1)CCc1ccc(O)c(O)c1 +480043,O=C(CCCCc1ccc(O)cc1)CCc1cc(O)c(O)cc1,313.14453,[M-H]-,45.0,val,O=C(CCCCc1ccc(O)cc1)CCc1ccc(O)c(O)c1 +480044,O=C(CCCCc1ccc(O)cc1)CCc1cc(O)c(O)cc1,349.12121,[M+Cl]-,20.0,val,O=C(CCCCc1ccc(O)cc1)CCc1ccc(O)c(O)c1 +480045,O=C(CCCCc1ccc(O)cc1)CCc1cc(O)c(O)cc1,349.12121,[M+Cl]-,20.0,val,O=C(CCCCc1ccc(O)cc1)CCc1ccc(O)c(O)c1 +480046,O=C(CCCCc1ccc(O)cc1)CCc1cc(O)c(O)cc1,349.12121,[M+Cl]-,60.0,val,O=C(CCCCc1ccc(O)cc1)CCc1ccc(O)c(O)c1 +480047,O=C(CCCCc1ccc(O)cc1)CCc1cc(O)c(O)cc1,349.12121,[M+Cl]-,15.0,val,O=C(CCCCc1ccc(O)cc1)CCc1ccc(O)c(O)c1 +480048,O=C(CCCCc1ccc(O)cc1)CCc1cc(O)c(O)cc1,349.12121,[M+Cl]-,20.0,val,O=C(CCCCc1ccc(O)cc1)CCc1ccc(O)c(O)c1 +480049,CC(C)=CCc1c2oc(=O)ccc2cc2c1OC(C(C)(C)O)C2,315.15909,[M+H]+,20.0,val,CC(C)=CCc1c2c(cc3ccc(=O)oc13)CC(C(C)(C)O)O2 +480050,CC(C)=CCc1c2oc(=O)ccc2cc2c1OC(C(C)(C)O)C2,315.15909,[M+H]+,20.0,val,CC(C)=CCc1c2c(cc3ccc(=O)oc13)CC(C(C)(C)O)O2 +480051,CC(C)=CCc1c2oc(=O)ccc2cc2c1OC(C(C)(C)O)C2,315.15909,[M+H]+,60.0,val,CC(C)=CCc1c2c(cc3ccc(=O)oc13)CC(C(C)(C)O)O2 +480052,CC(C)=CCc1c2oc(=O)ccc2cc2c1OC(C(C)(C)O)C2,315.15909,[M+H]+,30.0,val,CC(C)=CCc1c2c(cc3ccc(=O)oc13)CC(C(C)(C)O)O2 +480053,CC(C)=CCc1c2oc(=O)ccc2cc2c1OC(C(C)(C)O)C2,315.15909,[M+H]+,20.0,val,CC(C)=CCc1c2c(cc3ccc(=O)oc13)CC(C(C)(C)O)O2 +480054,CC(C)=CC(O)C/C(C)=C/COc1cc2c(cc1)ccc(=O)o2,297.14853,[M+H-H2O]+,20.0,val,CC(C)=CC(O)C/C(C)=C/COc1ccc2ccc(=O)oc2c1 +480055,CC(C)=CC(O)C/C(C)=C/COc1cc2c(cc1)ccc(=O)o2,297.14853,[M+H-H2O]+,20.0,val,CC(C)=CC(O)C/C(C)=C/COc1ccc2ccc(=O)oc2c1 +480056,CC(C)=CC(O)C/C(C)=C/COc1cc2c(cc1)ccc(=O)o2,297.14853,[M+H-H2O]+,60.0,val,CC(C)=CC(O)C/C(C)=C/COc1ccc2ccc(=O)oc2c1 +480057,CC(C)=CC(O)C/C(C)=C/COc1cc2c(cc1)ccc(=O)o2,297.14853,[M+H-H2O]+,15.0,val,CC(C)=CC(O)C/C(C)=C/COc1ccc2ccc(=O)oc2c1 +480058,CC(C)=CC(O)C/C(C)=C/COc1cc2c(cc1)ccc(=O)o2,297.14853,[M+H-H2O]+,20.0,val,CC(C)=CC(O)C/C(C)=C/COc1ccc2ccc(=O)oc2c1 +480059,CC(C)=CC(O)C/C(C)=C/COc1cc2c(cc1)ccc(=O)o2,297.14853,[M+H-H2O]+,60.0,val,CC(C)=CC(O)C/C(C)=C/COc1ccc2ccc(=O)oc2c1 +480060,CC(C)=CC(O)C/C(C)=C/COc1cc2c(cc1)ccc(=O)o2,297.14853,[M+H-H2O]+,15.0,val,CC(C)=CC(O)C/C(C)=C/COc1ccc2ccc(=O)oc2c1 +480061,CC(C)=CC(O)C/C(C)=C/COc1cc2c(cc1)ccc(=O)o2,297.14853,[M+H-H2O]+,20.0,val,CC(C)=CC(O)C/C(C)=C/COc1ccc2ccc(=O)oc2c1 +480062,CC(C)=CC(O)C/C(C)=C/COc1cc2c(cc1)ccc(=O)o2,332.18563,[M+NH4]+,20.0,val,CC(C)=CC(O)C/C(C)=C/COc1ccc2ccc(=O)oc2c1 +480063,CC(C)=CC(O)C/C(C)=C/COc1cc2c(cc1)ccc(=O)o2,332.18563,[M+NH4]+,20.0,val,CC(C)=CC(O)C/C(C)=C/COc1ccc2ccc(=O)oc2c1 +480064,CC(C)=CC(O)C/C(C)=C/COc1cc2c(cc1)ccc(=O)o2,332.18563,[M+NH4]+,60.0,val,CC(C)=CC(O)C/C(C)=C/COc1ccc2ccc(=O)oc2c1 +480065,CC(C)=CC(O)C/C(C)=C/COc1cc2c(cc1)ccc(=O)o2,332.18563,[M+NH4]+,30.0,val,CC(C)=CC(O)C/C(C)=C/COc1ccc2ccc(=O)oc2c1 +480066,CC(C)=CC(O)C/C(C)=C/COc1cc2c(cc1)ccc(=O)o2,332.18563,[M+NH4]+,20.0,val,CC(C)=CC(O)C/C(C)=C/COc1ccc2ccc(=O)oc2c1 +480067,CC1=CC(=O)C[C@H]2[C@@H]1CC[C@@H](C)[C@]21CO[C@H](c2cocc2)C1=O,315.15909,[M+H]+,20.0,val,CC1=CC(=O)C[C@H]2[C@@H]1CC[C@@H](C)[C@]21CO[C@H](c2ccoc2)C1=O +480068,CC1=CC(=O)C[C@H]2[C@@H]1CC[C@@H](C)[C@]21CO[C@H](c2cocc2)C1=O,315.15909,[M+H]+,20.0,val,CC1=CC(=O)C[C@H]2[C@@H]1CC[C@@H](C)[C@]21CO[C@H](c2ccoc2)C1=O +480069,CC1=CC(=O)C[C@H]2[C@@H]1CC[C@@H](C)[C@]21CO[C@H](c2cocc2)C1=O,315.15909,[M+H]+,60.0,val,CC1=CC(=O)C[C@H]2[C@@H]1CC[C@@H](C)[C@]21CO[C@H](c2ccoc2)C1=O +480070,CC1=CC(=O)C[C@H]2[C@@H]1CC[C@@H](C)[C@]21CO[C@H](c2cocc2)C1=O,315.15909,[M+H]+,30.0,val,CC1=CC(=O)C[C@H]2[C@@H]1CC[C@@H](C)[C@]21CO[C@H](c2ccoc2)C1=O +480071,CC1=CC(=O)C[C@H]2[C@@H]1CC[C@@H](C)[C@]21CO[C@H](c2cocc2)C1=O,315.15909,[M+H]+,20.0,val,CC1=CC(=O)C[C@H]2[C@@H]1CC[C@@H](C)[C@]21CO[C@H](c2ccoc2)C1=O +480072,CC1=CC(=O)C[C@H]2[C@@H]1CC[C@@H](C)[C@]21CO[C@H](c2cocc2)C1=O,315.15909,[M+H]+,60.0,val,CC1=CC(=O)C[C@H]2[C@@H]1CC[C@@H](C)[C@]21CO[C@H](c2ccoc2)C1=O +480073,CC1=CC(=O)C[C@H]2[C@@H]1CC[C@@H](C)[C@]21CO[C@H](c2cocc2)C1=O,315.15909,[M+H]+,30.0,val,CC1=CC(=O)C[C@H]2[C@@H]1CC[C@@H](C)[C@]21CO[C@H](c2ccoc2)C1=O +480074,CC1=CC(=O)C[C@H]2[C@@H]1CC[C@@H](C)[C@]21CO[C@H](c2cocc2)C1=O,315.15909,[M+H]+,20.0,val,CC1=CC(=O)C[C@H]2[C@@H]1CC[C@@H](C)[C@]21CO[C@H](c2ccoc2)C1=O +480075,CC1=CC(=O)C[C@H]2[C@@H]1CC[C@@H](C)[C@]21CO[C@H](c2cocc2)C1=O,332.18563,[M+NH4]+,20.0,val,CC1=CC(=O)C[C@H]2[C@@H]1CC[C@@H](C)[C@]21CO[C@H](c2ccoc2)C1=O +480076,CC1=CC(=O)C[C@H]2[C@@H]1CC[C@@H](C)[C@]21CO[C@H](c2cocc2)C1=O,332.18563,[M+NH4]+,20.0,val,CC1=CC(=O)C[C@H]2[C@@H]1CC[C@@H](C)[C@]21CO[C@H](c2ccoc2)C1=O +480077,CC1=CC(=O)C[C@H]2[C@@H]1CC[C@@H](C)[C@]21CO[C@H](c2cocc2)C1=O,332.18563,[M+NH4]+,60.0,val,CC1=CC(=O)C[C@H]2[C@@H]1CC[C@@H](C)[C@]21CO[C@H](c2ccoc2)C1=O +480078,CC1=CC(=O)C[C@H]2[C@@H]1CC[C@@H](C)[C@]21CO[C@H](c2cocc2)C1=O,332.18563,[M+NH4]+,15.0,val,CC1=CC(=O)C[C@H]2[C@@H]1CC[C@@H](C)[C@]21CO[C@H](c2ccoc2)C1=O +480079,CC1=CC(=O)C[C@H]2[C@@H]1CC[C@@H](C)[C@]21CO[C@H](c2cocc2)C1=O,332.18563,[M+NH4]+,20.0,val,CC1=CC(=O)C[C@H]2[C@@H]1CC[C@@H](C)[C@]21CO[C@H](c2ccoc2)C1=O +480080,CC1=CC(=O)C[C@H]2[C@@H]1CC[C@@H](C)[C@]21CO[C@H](c2cocc2)C1=O,337.14103,[M+Na]+,20.0,val,CC1=CC(=O)C[C@H]2[C@@H]1CC[C@@H](C)[C@]21CO[C@H](c2ccoc2)C1=O +480081,CC1=CC(=O)C[C@H]2[C@@H]1CC[C@@H](C)[C@]21CO[C@H](c2cocc2)C1=O,337.14103,[M+Na]+,60.0,val,CC1=CC(=O)C[C@H]2[C@@H]1CC[C@@H](C)[C@]21CO[C@H](c2ccoc2)C1=O +480082,CC1=CC(=O)C[C@H]2[C@@H]1CC[C@@H](C)[C@]21CO[C@H](c2cocc2)C1=O,337.14103,[M+Na]+,20.0,val,CC1=CC(=O)C[C@H]2[C@@H]1CC[C@@H](C)[C@]21CO[C@H](c2ccoc2)C1=O +480083,C=CC(C)(C)c1cc2cc3c(cc2oc1=O)O[C@H](C(C)(C)O)C3,315.15909,[M+H]+,20.0,val,C=CC(C)(C)c1cc2cc3c(cc2oc1=O)O[C@H](C(C)(C)O)C3 +480084,C=CC(C)(C)c1cc2cc3c(cc2oc1=O)O[C@H](C(C)(C)O)C3,315.15909,[M+H]+,20.0,val,C=CC(C)(C)c1cc2cc3c(cc2oc1=O)O[C@H](C(C)(C)O)C3 +480085,C=CC(C)(C)c1cc2cc3c(cc2oc1=O)O[C@H](C(C)(C)O)C3,315.15909,[M+H]+,60.0,val,C=CC(C)(C)c1cc2cc3c(cc2oc1=O)O[C@H](C(C)(C)O)C3 +480086,C=CC(C)(C)c1cc2cc3c(cc2oc1=O)O[C@H](C(C)(C)O)C3,315.15909,[M+H]+,20.0,val,C=CC(C)(C)c1cc2cc3c(cc2oc1=O)O[C@H](C(C)(C)O)C3 +480087,C=CC(C)(C)c1cc2cc3c(cc2oc1=O)O[C@H](C(C)(C)O)C3,315.15909,[M+H]+,45.0,val,C=CC(C)(C)c1cc2cc3c(cc2oc1=O)O[C@H](C(C)(C)O)C3 +480088,COc1c(OCCCc2ccccc2)cc(CCC(=O)O)cc1,313.14453,[M-H]-,20.0,val,COc1ccc(CCC(=O)O)cc1OCCCc1ccccc1 +480089,COc1c(OCCCc2ccccc2)cc(CCC(=O)O)cc1,313.14453,[M-H]-,20.0,val,COc1ccc(CCC(=O)O)cc1OCCCc1ccccc1 +480090,COc1c(OCCCc2ccccc2)cc(CCC(=O)O)cc1,313.14453,[M-H]-,60.0,val,COc1ccc(CCC(=O)O)cc1OCCCc1ccccc1 +480091,COc1c(OCCCc2ccccc2)cc(CCC(=O)O)cc1,313.14453,[M-H]-,30.0,val,COc1ccc(CCC(=O)O)cc1OCCCc1ccccc1 +480092,COc1c(OCCCc2ccccc2)cc(CCC(=O)O)cc1,313.14453,[M-H]-,20.0,val,COc1ccc(CCC(=O)O)cc1OCCCc1ccccc1 +480093,Cc1ccccc1CNC(=O)C1(C)CCN(S(=O)(=O)c2ccc(Br)s2)CC1,469.02607,[M-H]-,20.0,val,Cc1ccccc1CNC(=O)C1(C)CCN(S(=O)(=O)c2ccc(Br)s2)CC1 +480094,Cc1ccccc1CNC(=O)C1(C)CCN(S(=O)(=O)c2ccc(Br)s2)CC1,469.02607,[M-H]-,20.0,val,Cc1ccccc1CNC(=O)C1(C)CCN(S(=O)(=O)c2ccc(Br)s2)CC1 +480095,Cc1ccccc1CNC(=O)C1(C)CCN(S(=O)(=O)c2ccc(Br)s2)CC1,469.02607,[M-H]-,45.0,val,Cc1ccccc1CNC(=O)C1(C)CCN(S(=O)(=O)c2ccc(Br)s2)CC1 +480096,Cc1ccccc1CNC(=O)C1(C)CCN(S(=O)(=O)c2ccc(Br)s2)CC1,469.02607,[M-H]-,60.0,val,Cc1ccccc1CNC(=O)C1(C)CCN(S(=O)(=O)c2ccc(Br)s2)CC1 +480097,Cc1ccccc1CNC(=O)C1(C)CCN(S(=O)(=O)c2ccc(Br)s2)CC1,469.02607,[M-H]-,20.0,val,Cc1ccccc1CNC(=O)C1(C)CCN(S(=O)(=O)c2ccc(Br)s2)CC1 +480098,Cc1ccccc1CNC(=O)C1(C)CCN(S(=O)(=O)c2ccc(Br)s2)CC1,505.00275,[M+Cl]-,20.0,val,Cc1ccccc1CNC(=O)C1(C)CCN(S(=O)(=O)c2ccc(Br)s2)CC1 +480099,Cc1ccccc1CNC(=O)C1(C)CCN(S(=O)(=O)c2ccc(Br)s2)CC1,505.00275,[M+Cl]-,15.0,val,Cc1ccccc1CNC(=O)C1(C)CCN(S(=O)(=O)c2ccc(Br)s2)CC1 +480100,Cc1ccccc1CNC(=O)C1(C)CCN(S(=O)(=O)c2ccc(Br)s2)CC1,515.03155,[M+FA]-,20.0,val,Cc1ccccc1CNC(=O)C1(C)CCN(S(=O)(=O)c2ccc(Br)s2)CC1 +480101,Cc1ccccc1CNC(=O)C1(C)CCN(S(=O)(=O)c2ccc(Br)s2)CC1,515.03155,[M+FA]-,20.0,val,Cc1ccccc1CNC(=O)C1(C)CCN(S(=O)(=O)c2ccc(Br)s2)CC1 +480102,Cc1ccccc1CNC(=O)C1(C)CCN(S(=O)(=O)c2ccc(Br)s2)CC1,515.03155,[M+FA]-,60.0,val,Cc1ccccc1CNC(=O)C1(C)CCN(S(=O)(=O)c2ccc(Br)s2)CC1 +480103,Cc1ccccc1CNC(=O)C1(C)CCN(S(=O)(=O)c2ccc(Br)s2)CC1,515.03155,[M+FA]-,15.0,val,Cc1ccccc1CNC(=O)C1(C)CCN(S(=O)(=O)c2ccc(Br)s2)CC1 +480104,Cc1ccccc1CNC(=O)C1(C)CCN(S(=O)(=O)c2ccc(Br)s2)CC1,515.03155,[M+FA]-,20.0,val,Cc1ccccc1CNC(=O)C1(C)CCN(S(=O)(=O)c2ccc(Br)s2)CC1 +480105,Cc1ccccc1CNC(=O)C1(C)CCN(S(=O)(=O)c2ccc(Br)s2)CC1,515.03155,[M+FA]-,60.0,val,Cc1ccccc1CNC(=O)C1(C)CCN(S(=O)(=O)c2ccc(Br)s2)CC1 +480106,Cc1ccccc1CNC(=O)C1(C)CCN(S(=O)(=O)c2ccc(Br)s2)CC1,515.03155,[M+FA]-,20.0,val,Cc1ccccc1CNC(=O)C1(C)CCN(S(=O)(=O)c2ccc(Br)s2)CC1 +480107,Cc1ccccc1CNC(=O)C1(C)CCN(S(=O)(=O)c2ccc(Br)s2)CC1,515.03155,[M+FA]-,15.0,val,Cc1ccccc1CNC(=O)C1(C)CCN(S(=O)(=O)c2ccc(Br)s2)CC1 +480108,Cc1ccccc1CNC(=O)C1(C)CCN(S(=O)(=O)c2ccc(Br)s2)CC1,471.04062,[M+H]+,20.0,val,Cc1ccccc1CNC(=O)C1(C)CCN(S(=O)(=O)c2ccc(Br)s2)CC1 +480109,Cc1ccccc1CNC(=O)C1(C)CCN(S(=O)(=O)c2ccc(Br)s2)CC1,471.04062,[M+H]+,20.0,val,Cc1ccccc1CNC(=O)C1(C)CCN(S(=O)(=O)c2ccc(Br)s2)CC1 +480110,Cc1ccccc1CNC(=O)C1(C)CCN(S(=O)(=O)c2ccc(Br)s2)CC1,471.04062,[M+H]+,60.0,val,Cc1ccccc1CNC(=O)C1(C)CCN(S(=O)(=O)c2ccc(Br)s2)CC1 +480111,Cc1ccccc1CNC(=O)C1(C)CCN(S(=O)(=O)c2ccc(Br)s2)CC1,471.04062,[M+H]+,30.0,val,Cc1ccccc1CNC(=O)C1(C)CCN(S(=O)(=O)c2ccc(Br)s2)CC1 +480112,Cc1ccccc1CNC(=O)C1(C)CCN(S(=O)(=O)c2ccc(Br)s2)CC1,471.04062,[M+H]+,20.0,val,Cc1ccccc1CNC(=O)C1(C)CCN(S(=O)(=O)c2ccc(Br)s2)CC1 +480113,Cc1c(Cl)c(OCCCN2CCCCC2)nc(-c2ccc(F)cc2)n1,364.15864,[M+H]+,20.0,val,Cc1nc(-c2ccc(F)cc2)nc(OCCCN2CCCCC2)c1Cl +480114,Cc1c(Cl)c(OCCCN2CCCCC2)nc(-c2ccc(F)cc2)n1,364.15864,[M+H]+,20.0,val,Cc1nc(-c2ccc(F)cc2)nc(OCCCN2CCCCC2)c1Cl +480115,Cc1c(Cl)c(OCCCN2CCCCC2)nc(-c2ccc(F)cc2)n1,364.15864,[M+H]+,30.0,val,Cc1nc(-c2ccc(F)cc2)nc(OCCCN2CCCCC2)c1Cl +480116,Cc1c(Cl)c(OCCCN2CCCCC2)nc(-c2ccc(F)cc2)n1,364.15864,[M+H]+,60.0,val,Cc1nc(-c2ccc(F)cc2)nc(OCCCN2CCCCC2)c1Cl +480117,Cc1c(Cl)c(OCCCN2CCCCC2)nc(-c2ccc(F)cc2)n1,364.15864,[M+H]+,15.0,val,Cc1nc(-c2ccc(F)cc2)nc(OCCCN2CCCCC2)c1Cl +480118,Cc1c(Cl)c(OCCCN2CCCCC2)nc(-c2ccc(F)cc2)n1,364.15864,[M+H]+,20.0,val,Cc1nc(-c2ccc(F)cc2)nc(OCCCN2CCCCC2)c1Cl +480119,Cc1c(Cl)c(OCCCN2CCCCC2)nc(-c2ccc(F)cc2)n1,364.15864,[M+H]+,60.0,val,Cc1nc(-c2ccc(F)cc2)nc(OCCCN2CCCCC2)c1Cl +480120,Cc1c(Cl)c(OCCCN2CCCCC2)nc(-c2ccc(F)cc2)n1,364.15864,[M+H]+,20.0,val,Cc1nc(-c2ccc(F)cc2)nc(OCCCN2CCCCC2)c1Cl +480121,CC(Oc1ccccc1C(F)(F)F)C(=O)N1CCC(NC(=O)C2CC2)CC1,429.16428,[M+FA]-,20.0,val,CC(Oc1ccccc1C(F)(F)F)C(=O)N1CCC(NC(=O)C2CC2)CC1 +480122,CC(Oc1ccccc1C(F)(F)F)C(=O)N1CCC(NC(=O)C2CC2)CC1,429.16428,[M+FA]-,20.0,val,CC(Oc1ccccc1C(F)(F)F)C(=O)N1CCC(NC(=O)C2CC2)CC1 +480123,CC(Oc1ccccc1C(F)(F)F)C(=O)N1CCC(NC(=O)C2CC2)CC1,429.16428,[M+FA]-,60.0,val,CC(Oc1ccccc1C(F)(F)F)C(=O)N1CCC(NC(=O)C2CC2)CC1 +480124,CC(Oc1ccccc1C(F)(F)F)C(=O)N1CCC(NC(=O)C2CC2)CC1,429.16428,[M+FA]-,15.0,val,CC(Oc1ccccc1C(F)(F)F)C(=O)N1CCC(NC(=O)C2CC2)CC1 +480125,CC(Oc1ccccc1C(F)(F)F)C(=O)N1CCC(NC(=O)C2CC2)CC1,429.16428,[M+FA]-,20.0,val,CC(Oc1ccccc1C(F)(F)F)C(=O)N1CCC(NC(=O)C2CC2)CC1 +480126,O=C(NC1CCN(C(=O)c2ccccc2C(F)(F)F)CC1)C1CCOCC1,419.13548,[M+Cl]-,20.0,val,O=C(NC1CCN(C(=O)c2ccccc2C(F)(F)F)CC1)C1CCOCC1 +480127,O=C(NC1CCN(C(=O)c2ccccc2C(F)(F)F)CC1)C1CCOCC1,419.13548,[M+Cl]-,60.0,val,O=C(NC1CCN(C(=O)c2ccccc2C(F)(F)F)CC1)C1CCOCC1 +480128,O=C(NC1CCN(C(=O)c2ccccc2C(F)(F)F)CC1)C1CCOCC1,419.13548,[M+Cl]-,15.0,val,O=C(NC1CCN(C(=O)c2ccccc2C(F)(F)F)CC1)C1CCOCC1 +480129,O=C(NC1CCN(C(=O)c2ccccc2C(F)(F)F)CC1)C1CCOCC1,419.13548,[M+Cl]-,20.0,val,O=C(NC1CCN(C(=O)c2ccccc2C(F)(F)F)CC1)C1CCOCC1 +480130,O=C(NC1CCN(C(=O)c2ccccc2C(F)(F)F)CC1)C1CCOCC1,429.16428,[M+FA]-,20.0,val,O=C(NC1CCN(C(=O)c2ccccc2C(F)(F)F)CC1)C1CCOCC1 +480131,O=C(NC1CCN(C(=O)c2ccccc2C(F)(F)F)CC1)C1CCOCC1,429.16428,[M+FA]-,20.0,val,O=C(NC1CCN(C(=O)c2ccccc2C(F)(F)F)CC1)C1CCOCC1 +480132,O=C(NC1CCN(C(=O)c2ccccc2C(F)(F)F)CC1)C1CCOCC1,429.16428,[M+FA]-,60.0,val,O=C(NC1CCN(C(=O)c2ccccc2C(F)(F)F)CC1)C1CCOCC1 +480133,O=C(NC1CCN(C(=O)c2ccccc2C(F)(F)F)CC1)C1CCOCC1,429.16428,[M+FA]-,15.0,val,O=C(NC1CCN(C(=O)c2ccccc2C(F)(F)F)CC1)C1CCOCC1 +480134,O=C(NC1CCN(C(=O)c2ccccc2C(F)(F)F)CC1)C1CCOCC1,429.16428,[M+FA]-,20.0,val,O=C(NC1CCN(C(=O)c2ccccc2C(F)(F)F)CC1)C1CCOCC1 +480135,O=C(NC1CCN(C(=O)c2ccccc2C(F)(F)F)CC1)C1CCOCC1,429.16428,[M+FA]-,60.0,val,O=C(NC1CCN(C(=O)c2ccccc2C(F)(F)F)CC1)C1CCOCC1 +480136,O=C(NC1CCN(C(=O)c2ccccc2C(F)(F)F)CC1)C1CCOCC1,429.16428,[M+FA]-,15.0,val,O=C(NC1CCN(C(=O)c2ccccc2C(F)(F)F)CC1)C1CCOCC1 +480137,O=C(NC1CCN(C(=O)c2ccccc2C(F)(F)F)CC1)C1CCOCC1,429.16428,[M+FA]-,20.0,val,O=C(NC1CCN(C(=O)c2ccccc2C(F)(F)F)CC1)C1CCOCC1 +480138,CC(Oc1ccccc1C(F)(F)F)C(=O)N1CCC(NC(=O)C2CC2)CC1,385.17335,[M+H]+,20.0,val,CC(Oc1ccccc1C(F)(F)F)C(=O)N1CCC(NC(=O)C2CC2)CC1 +480139,CC(Oc1ccccc1C(F)(F)F)C(=O)N1CCC(NC(=O)C2CC2)CC1,385.17335,[M+H]+,20.0,val,CC(Oc1ccccc1C(F)(F)F)C(=O)N1CCC(NC(=O)C2CC2)CC1 +480140,CC(Oc1ccccc1C(F)(F)F)C(=O)N1CCC(NC(=O)C2CC2)CC1,385.17335,[M+H]+,60.0,val,CC(Oc1ccccc1C(F)(F)F)C(=O)N1CCC(NC(=O)C2CC2)CC1 +480141,CC(Oc1ccccc1C(F)(F)F)C(=O)N1CCC(NC(=O)C2CC2)CC1,385.17335,[M+H]+,30.0,val,CC(Oc1ccccc1C(F)(F)F)C(=O)N1CCC(NC(=O)C2CC2)CC1 +480142,CC(Oc1ccccc1C(F)(F)F)C(=O)N1CCC(NC(=O)C2CC2)CC1,385.17335,[M+H]+,20.0,val,CC(Oc1ccccc1C(F)(F)F)C(=O)N1CCC(NC(=O)C2CC2)CC1 +480143,CC(Oc1ccccc1C(F)(F)F)C(=O)N1CCC(NC(=O)C2CC2)CC1,385.17335,[M+H]+,60.0,val,CC(Oc1ccccc1C(F)(F)F)C(=O)N1CCC(NC(=O)C2CC2)CC1 +480144,CC(Oc1ccccc1C(F)(F)F)C(=O)N1CCC(NC(=O)C2CC2)CC1,385.17335,[M+H]+,30.0,val,CC(Oc1ccccc1C(F)(F)F)C(=O)N1CCC(NC(=O)C2CC2)CC1 +480145,CC(Oc1ccccc1C(F)(F)F)C(=O)N1CCC(NC(=O)C2CC2)CC1,385.17335,[M+H]+,20.0,val,CC(Oc1ccccc1C(F)(F)F)C(=O)N1CCC(NC(=O)C2CC2)CC1 +480146,O=C(NC1CCN(C(=O)c2ccccc2C(F)(F)F)CC1)C1CCOCC1,385.17335,[M+H]+,20.0,val,O=C(NC1CCN(C(=O)c2ccccc2C(F)(F)F)CC1)C1CCOCC1 +480147,O=C(NC1CCN(C(=O)c2ccccc2C(F)(F)F)CC1)C1CCOCC1,385.17335,[M+H]+,20.0,val,O=C(NC1CCN(C(=O)c2ccccc2C(F)(F)F)CC1)C1CCOCC1 +480148,O=C(NC1CCN(C(=O)c2ccccc2C(F)(F)F)CC1)C1CCOCC1,385.17335,[M+H]+,60.0,val,O=C(NC1CCN(C(=O)c2ccccc2C(F)(F)F)CC1)C1CCOCC1 +480149,O=C(NC1CCN(C(=O)c2ccccc2C(F)(F)F)CC1)C1CCOCC1,385.17335,[M+H]+,30.0,val,O=C(NC1CCN(C(=O)c2ccccc2C(F)(F)F)CC1)C1CCOCC1 +480150,O=C(NC1CCN(C(=O)c2ccccc2C(F)(F)F)CC1)C1CCOCC1,385.17335,[M+H]+,20.0,val,O=C(NC1CCN(C(=O)c2ccccc2C(F)(F)F)CC1)C1CCOCC1 +480151,O=C(NC1CCN(C(=O)c2ccccc2C(F)(F)F)CC1)C1CCOCC1,385.17335,[M+H]+,60.0,val,O=C(NC1CCN(C(=O)c2ccccc2C(F)(F)F)CC1)C1CCOCC1 +480152,O=C(NC1CCN(C(=O)c2ccccc2C(F)(F)F)CC1)C1CCOCC1,385.17335,[M+H]+,30.0,val,O=C(NC1CCN(C(=O)c2ccccc2C(F)(F)F)CC1)C1CCOCC1 +480153,O=C(NC1CCN(C(=O)c2ccccc2C(F)(F)F)CC1)C1CCOCC1,385.17335,[M+H]+,20.0,val,O=C(NC1CCN(C(=O)c2ccccc2C(F)(F)F)CC1)C1CCOCC1 +480154,Cc1cc(OCC(=O)NNC2=C(C(=O)C(F)(F)F)CCC2)c(C(C)C)cc1,383.1588,[M-H]-,20.0,val,Cc1ccc(C(C)C)c(OCC(=O)NNC2=C(C(=O)C(F)(F)F)CCC2)c1 +480155,Cc1cc(OCC(=O)NNC2=C(C(=O)C(F)(F)F)CCC2)c(C(C)C)cc1,383.1588,[M-H]-,20.0,val,Cc1ccc(C(C)C)c(OCC(=O)NNC2=C(C(=O)C(F)(F)F)CCC2)c1 +480156,Cc1cc(OCC(=O)NNC2=C(C(=O)C(F)(F)F)CCC2)c(C(C)C)cc1,383.1588,[M-H]-,60.0,val,Cc1ccc(C(C)C)c(OCC(=O)NNC2=C(C(=O)C(F)(F)F)CCC2)c1 +480157,Cc1cc(OCC(=O)NNC2=C(C(=O)C(F)(F)F)CCC2)c(C(C)C)cc1,383.1588,[M-H]-,30.0,val,Cc1ccc(C(C)C)c(OCC(=O)NNC2=C(C(=O)C(F)(F)F)CCC2)c1 +480158,Cc1cc(OCC(=O)NNC2=C(C(=O)C(F)(F)F)CCC2)c(C(C)C)cc1,383.1588,[M-H]-,20.0,val,Cc1ccc(C(C)C)c(OCC(=O)NNC2=C(C(=O)C(F)(F)F)CCC2)c1 +480159,Cc1cc(OCC(=O)NNC2=C(C(=O)C(F)(F)F)CCC2)c(C(C)C)cc1,385.17335,[M+H]+,20.0,val,Cc1ccc(C(C)C)c(OCC(=O)NNC2=C(C(=O)C(F)(F)F)CCC2)c1 +480160,Cc1cc(OCC(=O)NNC2=C(C(=O)C(F)(F)F)CCC2)c(C(C)C)cc1,385.17335,[M+H]+,20.0,val,Cc1ccc(C(C)C)c(OCC(=O)NNC2=C(C(=O)C(F)(F)F)CCC2)c1 +480161,Cc1cc(OCC(=O)NNC2=C(C(=O)C(F)(F)F)CCC2)c(C(C)C)cc1,385.17335,[M+H]+,30.0,val,Cc1ccc(C(C)C)c(OCC(=O)NNC2=C(C(=O)C(F)(F)F)CCC2)c1 +480162,Cc1cc(OCC(=O)NNC2=C(C(=O)C(F)(F)F)CCC2)c(C(C)C)cc1,385.17335,[M+H]+,20.0,val,Cc1ccc(C(C)C)c(OCC(=O)NNC2=C(C(=O)C(F)(F)F)CCC2)c1 +480163,Cc1cc(OCC(=O)NNC2=C(C(=O)C(F)(F)F)CCC2)c(C(C)C)cc1,385.17335,[M+H]+,20.0,val,Cc1ccc(C(C)C)c(OCC(=O)NNC2=C(C(=O)C(F)(F)F)CCC2)c1 +480164,COc1cc(=O)n(CCNC(=O)CCc2cc(C)c(F)cc2)c(C)c1,347.17655,[M+H]+,20.0,val,COc1cc(C)n(CCNC(=O)CCc2ccc(F)c(C)c2)c(=O)c1 +480165,COc1cc(=O)n(CCNC(=O)CCc2cc(C)c(F)cc2)c(C)c1,347.17655,[M+H]+,20.0,val,COc1cc(C)n(CCNC(=O)CCc2ccc(F)c(C)c2)c(=O)c1 +480166,COc1cc(=O)n(CCNC(=O)CCc2cc(C)c(F)cc2)c(C)c1,347.17655,[M+H]+,60.0,val,COc1cc(C)n(CCNC(=O)CCc2ccc(F)c(C)c2)c(=O)c1 +480167,COc1cc(=O)n(CCNC(=O)CCc2cc(C)c(F)cc2)c(C)c1,347.17655,[M+H]+,30.0,val,COc1cc(C)n(CCNC(=O)CCc2ccc(F)c(C)c2)c(=O)c1 +480168,COc1cc(=O)n(CCNC(=O)CCc2cc(C)c(F)cc2)c(C)c1,347.17655,[M+H]+,20.0,val,COc1cc(C)n(CCNC(=O)CCc2ccc(F)c(C)c2)c(=O)c1 +480169,COc1cc(=O)n(CCNC(=O)CCc2cc(C)c(F)cc2)c(C)c1,347.17655,[M+H]+,60.0,val,COc1cc(C)n(CCNC(=O)CCc2ccc(F)c(C)c2)c(=O)c1 +480170,COc1cc(=O)n(CCNC(=O)CCc2cc(C)c(F)cc2)c(C)c1,347.17655,[M+H]+,30.0,val,COc1cc(C)n(CCNC(=O)CCc2ccc(F)c(C)c2)c(=O)c1 +480171,COc1cc(=O)n(CCNC(=O)CCc2cc(C)c(F)cc2)c(C)c1,347.17655,[M+H]+,20.0,val,COc1cc(C)n(CCNC(=O)CCc2ccc(F)c(C)c2)c(=O)c1 +480172,COc1cc(C)n(CCNC(=O)CCc2ccc(F)c(C)c2)c(=O)c1,347.17655,[M+H]+,20.0,val,COc1cc(C)n(CCNC(=O)CCc2ccc(F)c(C)c2)c(=O)c1 +480173,COc1cc(C)n(CCNC(=O)CCc2ccc(F)c(C)c2)c(=O)c1,347.17655,[M+H]+,20.0,val,COc1cc(C)n(CCNC(=O)CCc2ccc(F)c(C)c2)c(=O)c1 +480174,COc1cc(C)n(CCNC(=O)CCc2ccc(F)c(C)c2)c(=O)c1,347.17655,[M+H]+,60.0,val,COc1cc(C)n(CCNC(=O)CCc2ccc(F)c(C)c2)c(=O)c1 +480175,COc1cc(C)n(CCNC(=O)CCc2ccc(F)c(C)c2)c(=O)c1,347.17655,[M+H]+,30.0,val,COc1cc(C)n(CCNC(=O)CCc2ccc(F)c(C)c2)c(=O)c1 +480176,COc1cc(C)n(CCNC(=O)CCc2ccc(F)c(C)c2)c(=O)c1,347.17655,[M+H]+,20.0,val,COc1cc(C)n(CCNC(=O)CCc2ccc(F)c(C)c2)c(=O)c1 +480177,CC1=C(C(=O)OCC2CCCCC2)C(c2ccccc2F)NC(=O)N1,347.17655,[M+H]+,20.0,val,CC1=C(C(=O)OCC2CCCCC2)C(c2ccccc2F)NC(=O)N1 +480178,CC1=C(C(=O)OCC2CCCCC2)C(c2ccccc2F)NC(=O)N1,347.17655,[M+H]+,20.0,val,CC1=C(C(=O)OCC2CCCCC2)C(c2ccccc2F)NC(=O)N1 +480179,CC1=C(C(=O)OCC2CCCCC2)C(c2ccccc2F)NC(=O)N1,347.17655,[M+H]+,60.0,val,CC1=C(C(=O)OCC2CCCCC2)C(c2ccccc2F)NC(=O)N1 +480180,CC1=C(C(=O)OCC2CCCCC2)C(c2ccccc2F)NC(=O)N1,347.17655,[M+H]+,30.0,val,CC1=C(C(=O)OCC2CCCCC2)C(c2ccccc2F)NC(=O)N1 +480181,CC1=C(C(=O)OCC2CCCCC2)C(c2ccccc2F)NC(=O)N1,347.17655,[M+H]+,20.0,val,CC1=C(C(=O)OCC2CCCCC2)C(c2ccccc2F)NC(=O)N1 +480182,CC1=C(C(=O)OCC2CCCCC2)C(c2ccccc2F)NC(=O)N1,347.17655,[M+H]+,30.0,val,CC1=C(C(=O)OCC2CCCCC2)C(c2ccccc2F)NC(=O)N1 +480183,CC1=C(C(=O)OCC2CCCCC2)C(c2ccccc2F)NC(=O)N1,347.17655,[M+H]+,60.0,val,CC1=C(C(=O)OCC2CCCCC2)C(c2ccccc2F)NC(=O)N1 +480184,CC1=C(C(=O)OCC2CCCCC2)C(c2ccccc2F)NC(=O)N1,347.17655,[M+H]+,20.0,val,CC1=C(C(=O)OCC2CCCCC2)C(c2ccccc2F)NC(=O)N1 +480185,CCN(CCNC(=O)c1ccc(-c2ccccc2)[nH]c1=O)C1CC1,324.17175,[M-H]-,20.0,val,CCN(CCNC(=O)c1ccc(-c2ccccc2)[nH]c1=O)C1CC1 +480186,CCN(CCNC(=O)c1ccc(-c2ccccc2)[nH]c1=O)C1CC1,324.17175,[M-H]-,20.0,val,CCN(CCNC(=O)c1ccc(-c2ccccc2)[nH]c1=O)C1CC1 +480187,CCN(CCNC(=O)c1ccc(-c2ccccc2)[nH]c1=O)C1CC1,324.17175,[M-H]-,45.0,val,CCN(CCNC(=O)c1ccc(-c2ccccc2)[nH]c1=O)C1CC1 +480188,O=C(NCC1(C(O)c2ccccc2)CC1)c1n[nH]c2c1CCCC2,324.17175,[M-H]-,20.0,val,O=C(NCC1(C(O)c2ccccc2)CC1)c1n[nH]c2c1CCCC2 +480189,O=C(NCC1(C(O)c2ccccc2)CC1)c1n[nH]c2c1CCCC2,324.17175,[M-H]-,20.0,val,O=C(NCC1(C(O)c2ccccc2)CC1)c1n[nH]c2c1CCCC2 +480190,O=C(NCC1(C(O)c2ccccc2)CC1)c1n[nH]c2c1CCCC2,324.17175,[M-H]-,60.0,val,O=C(NCC1(C(O)c2ccccc2)CC1)c1n[nH]c2c1CCCC2 +480191,O=C(NCC1(C(O)c2ccccc2)CC1)c1n[nH]c2c1CCCC2,324.17175,[M-H]-,20.0,val,O=C(NCC1(C(O)c2ccccc2)CC1)c1n[nH]c2c1CCCC2 +480192,O=C(NCC1(C(O)c2ccccc2)CC1)c1n[nH]c2c1CCCC2,324.17175,[M-H]-,45.0,val,O=C(NCC1(C(O)c2ccccc2)CC1)c1n[nH]c2c1CCCC2 +480193,O=C(NCC1(C(O)c2ccccc2)CC1)c1n[nH]c2c1CCCC2,370.17723,[M+FA]-,20.0,val,O=C(NCC1(C(O)c2ccccc2)CC1)c1n[nH]c2c1CCCC2 +480194,O=C(NCC1(C(O)c2ccccc2)CC1)c1n[nH]c2c1CCCC2,370.17723,[M+FA]-,20.0,val,O=C(NCC1(C(O)c2ccccc2)CC1)c1n[nH]c2c1CCCC2 +480195,O=C(NCC1(C(O)c2ccccc2)CC1)c1n[nH]c2c1CCCC2,370.17723,[M+FA]-,60.0,val,O=C(NCC1(C(O)c2ccccc2)CC1)c1n[nH]c2c1CCCC2 +480196,O=C(NCC1(C(O)c2ccccc2)CC1)c1n[nH]c2c1CCCC2,370.17723,[M+FA]-,15.0,val,O=C(NCC1(C(O)c2ccccc2)CC1)c1n[nH]c2c1CCCC2 +480197,O=C(NCC1(C(O)c2ccccc2)CC1)c1n[nH]c2c1CCCC2,370.17723,[M+FA]-,20.0,val,O=C(NCC1(C(O)c2ccccc2)CC1)c1n[nH]c2c1CCCC2 +480198,Cc1nc(-c2ccccc2)ncc1C(=O)NC1CCC(CO)CC1,324.17175,[M-H]-,20.0,val,Cc1nc(-c2ccccc2)ncc1C(=O)NC1CCC(CO)CC1 +480199,Cc1nc(-c2ccccc2)ncc1C(=O)NC1CCC(CO)CC1,324.17175,[M-H]-,20.0,val,Cc1nc(-c2ccccc2)ncc1C(=O)NC1CCC(CO)CC1 +480200,Cc1nc(-c2ccccc2)ncc1C(=O)NC1CCC(CO)CC1,324.17175,[M-H]-,60.0,val,Cc1nc(-c2ccccc2)ncc1C(=O)NC1CCC(CO)CC1 +480201,Cc1nc(-c2ccccc2)ncc1C(=O)NC1CCC(CO)CC1,324.17175,[M-H]-,30.0,val,Cc1nc(-c2ccccc2)ncc1C(=O)NC1CCC(CO)CC1 +480202,Cc1nc(-c2ccccc2)ncc1C(=O)NC1CCC(CO)CC1,324.17175,[M-H]-,20.0,val,Cc1nc(-c2ccccc2)ncc1C(=O)NC1CCC(CO)CC1 +480203,Cc1nc(-c2ccccc2)ncc1C(=O)NC1CCC(CO)CC1,370.17723,[M+FA]-,20.0,val,Cc1nc(-c2ccccc2)ncc1C(=O)NC1CCC(CO)CC1 +480204,Cc1nc(-c2ccccc2)ncc1C(=O)NC1CCC(CO)CC1,370.17723,[M+FA]-,20.0,val,Cc1nc(-c2ccccc2)ncc1C(=O)NC1CCC(CO)CC1 +480205,Cc1nc(-c2ccccc2)ncc1C(=O)NC1CCC(CO)CC1,370.17723,[M+FA]-,60.0,val,Cc1nc(-c2ccccc2)ncc1C(=O)NC1CCC(CO)CC1 +480206,Cc1nc(-c2ccccc2)ncc1C(=O)NC1CCC(CO)CC1,370.17723,[M+FA]-,15.0,val,Cc1nc(-c2ccccc2)ncc1C(=O)NC1CCC(CO)CC1 +480207,Cc1nc(-c2ccccc2)ncc1C(=O)NC1CCC(CO)CC1,370.17723,[M+FA]-,20.0,val,Cc1nc(-c2ccccc2)ncc1C(=O)NC1CCC(CO)CC1 +480208,Cc1c(C(=O)N2CCCC3c4c(CCC32)n(C)cn4)cc(O)cc1,324.17175,[M-H]-,20.0,val,Cc1ccc(O)cc1C(=O)N1CCCC2c3ncn(C)c3CCC21 +480209,Cc1c(C(=O)N2CCCC3c4c(CCC32)n(C)cn4)cc(O)cc1,324.17175,[M-H]-,20.0,val,Cc1ccc(O)cc1C(=O)N1CCCC2c3ncn(C)c3CCC21 +480210,Cc1c(C(=O)N2CCCC3c4c(CCC32)n(C)cn4)cc(O)cc1,324.17175,[M-H]-,60.0,val,Cc1ccc(O)cc1C(=O)N1CCCC2c3ncn(C)c3CCC21 +480211,Cc1c(C(=O)N2CCCC3c4c(CCC32)n(C)cn4)cc(O)cc1,370.17723,[M+FA]-,20.0,val,Cc1ccc(O)cc1C(=O)N1CCCC2c3ncn(C)c3CCC21 +480212,Cc1c(C(=O)N2CCCC3c4c(CCC32)n(C)cn4)cc(O)cc1,370.17723,[M+FA]-,20.0,val,Cc1ccc(O)cc1C(=O)N1CCCC2c3ncn(C)c3CCC21 +480213,Cc1c(C(=O)N2CCCC3c4c(CCC32)n(C)cn4)cc(O)cc1,370.17723,[M+FA]-,60.0,val,Cc1ccc(O)cc1C(=O)N1CCCC2c3ncn(C)c3CCC21 +480214,Cc1c(C(=O)N2CCCC3c4c(CCC32)n(C)cn4)cc(O)cc1,370.17723,[M+FA]-,15.0,val,Cc1ccc(O)cc1C(=O)N1CCCC2c3ncn(C)c3CCC21 +480215,Cc1c(C(=O)N2CCCC3c4c(CCC32)n(C)cn4)cc(O)cc1,370.17723,[M+FA]-,20.0,val,Cc1ccc(O)cc1C(=O)N1CCCC2c3ncn(C)c3CCC21 +480216,Cc1c(C(=O)N2CCC(Oc3ccccn3)C2)ccc(C(C)C)n1,326.1863,[M+H]+,20.0,val,Cc1nc(C(C)C)ccc1C(=O)N1CCC(Oc2ccccn2)C1 +480217,Cc1c(C(=O)N2CCC(Oc3ccccn3)C2)ccc(C(C)C)n1,326.1863,[M+H]+,20.0,val,Cc1nc(C(C)C)ccc1C(=O)N1CCC(Oc2ccccn2)C1 +480218,Cc1c(C(=O)N2CCC(Oc3ccccn3)C2)ccc(C(C)C)n1,326.1863,[M+H]+,30.0,val,Cc1nc(C(C)C)ccc1C(=O)N1CCC(Oc2ccccn2)C1 +480219,Cc1c(C(=O)N2CCC(Oc3ccccn3)C2)ccc(C(C)C)n1,326.1863,[M+H]+,60.0,val,Cc1nc(C(C)C)ccc1C(=O)N1CCC(Oc2ccccn2)C1 +480220,Cc1c(C(=O)N2CCC(Oc3ccccn3)C2)ccc(C(C)C)n1,326.1863,[M+H]+,15.0,val,Cc1nc(C(C)C)ccc1C(=O)N1CCC(Oc2ccccn2)C1 +480221,Cc1c(C(=O)N2CCC(Oc3ccccn3)C2)ccc(C(C)C)n1,326.1863,[M+H]+,20.0,val,Cc1nc(C(C)C)ccc1C(=O)N1CCC(Oc2ccccn2)C1 +480222,Cc1c(C(=O)N2CCC(Oc3ccccn3)C2)ccc(C(C)C)n1,326.1863,[M+H]+,60.0,val,Cc1nc(C(C)C)ccc1C(=O)N1CCC(Oc2ccccn2)C1 +480223,Cc1c(C(=O)N2CCC(Oc3ccccn3)C2)ccc(C(C)C)n1,326.1863,[M+H]+,20.0,val,Cc1nc(C(C)C)ccc1C(=O)N1CCC(Oc2ccccn2)C1 +480224,Cc1c(C(=O)N2CCC(Oc3ccccn3)C2)ccc(C(C)C)n1,348.16825,[M+Na]+,20.0,val,Cc1nc(C(C)C)ccc1C(=O)N1CCC(Oc2ccccn2)C1 +480225,Cc1c(C(=O)N2CCC(Oc3ccccn3)C2)ccc(C(C)C)n1,348.16825,[M+Na]+,20.0,val,Cc1nc(C(C)C)ccc1C(=O)N1CCC(Oc2ccccn2)C1 +480226,Cc1c(C(=O)N2CCC(Oc3ccccn3)C2)ccc(C(C)C)n1,348.16825,[M+Na]+,60.0,val,Cc1nc(C(C)C)ccc1C(=O)N1CCC(Oc2ccccn2)C1 +480227,Cc1c(C(=O)N2CCC(Oc3ccccn3)C2)ccc(C(C)C)n1,348.16825,[M+Na]+,30.0,val,Cc1nc(C(C)C)ccc1C(=O)N1CCC(Oc2ccccn2)C1 +480228,Cc1c(C(=O)N2CCC(Oc3ccccn3)C2)ccc(C(C)C)n1,348.16825,[M+Na]+,20.0,val,Cc1nc(C(C)C)ccc1C(=O)N1CCC(Oc2ccccn2)C1 +480229,Cc1nc(-c2ccccc2)ncc1C(=O)NC1CCC(CO)CC1,326.1863,[M+H]+,20.0,val,Cc1nc(-c2ccccc2)ncc1C(=O)NC1CCC(CO)CC1 +480230,Cc1nc(-c2ccccc2)ncc1C(=O)NC1CCC(CO)CC1,326.1863,[M+H]+,20.0,val,Cc1nc(-c2ccccc2)ncc1C(=O)NC1CCC(CO)CC1 +480231,Cc1nc(-c2ccccc2)ncc1C(=O)NC1CCC(CO)CC1,326.1863,[M+H]+,60.0,val,Cc1nc(-c2ccccc2)ncc1C(=O)NC1CCC(CO)CC1 +480232,Cc1nc(-c2ccccc2)ncc1C(=O)NC1CCC(CO)CC1,326.1863,[M+H]+,20.0,val,Cc1nc(-c2ccccc2)ncc1C(=O)NC1CCC(CO)CC1 +480233,Cc1nc(-c2ccccc2)ncc1C(=O)NC1CCC(CO)CC1,326.1863,[M+H]+,45.0,val,Cc1nc(-c2ccccc2)ncc1C(=O)NC1CCC(CO)CC1 +480234,Cc1nc(-c2ccccc2)ncc1C(=O)NC1CCC(CO)CC1,326.1863,[M+H]+,60.0,val,Cc1nc(-c2ccccc2)ncc1C(=O)NC1CCC(CO)CC1 +480235,Cc1nc(-c2ccccc2)ncc1C(=O)NC1CCC(CO)CC1,326.1863,[M+H]+,20.0,val,Cc1nc(-c2ccccc2)ncc1C(=O)NC1CCC(CO)CC1 +480236,Cc1nc(-c2ccccc2)ncc1C(=O)NC1CCC(CO)CC1,326.1863,[M+H]+,45.0,val,Cc1nc(-c2ccccc2)ncc1C(=O)NC1CCC(CO)CC1 +480237,O=C(CCC1CCNC1)Nc1ccc(OCc2ccncc2)cc1,326.1863,[M+H]+,20.0,val,O=C(CCC1CCNC1)Nc1ccc(OCc2ccncc2)cc1 +480238,O=C(CCC1CCNC1)Nc1ccc(OCc2ccncc2)cc1,326.1863,[M+H]+,20.0,val,O=C(CCC1CCNC1)Nc1ccc(OCc2ccncc2)cc1 +480239,O=C(CCC1CCNC1)Nc1ccc(OCc2ccncc2)cc1,326.1863,[M+H]+,60.0,val,O=C(CCC1CCNC1)Nc1ccc(OCc2ccncc2)cc1 +480240,O=C(CCC1CCNC1)Nc1ccc(OCc2ccncc2)cc1,326.1863,[M+H]+,30.0,val,O=C(CCC1CCNC1)Nc1ccc(OCc2ccncc2)cc1 +480241,O=C(CCC1CCNC1)Nc1ccc(OCc2ccncc2)cc1,326.1863,[M+H]+,20.0,val,O=C(CCC1CCNC1)Nc1ccc(OCc2ccncc2)cc1 +480242,CC(C)c1cc(C(=O)N[C@@H]2C=C[C@H](CO)C2)nn1-c1ccccc1,326.1863,[M+H]+,20.0,val,CC(C)c1cc(C(=O)N[C@@H]2C=C[C@H](CO)C2)nn1-c1ccccc1 +480243,CC(C)c1cc(C(=O)N[C@@H]2C=C[C@H](CO)C2)nn1-c1ccccc1,326.1863,[M+H]+,20.0,val,CC(C)c1cc(C(=O)N[C@@H]2C=C[C@H](CO)C2)nn1-c1ccccc1 +480244,CC(C)c1cc(C(=O)N[C@@H]2C=C[C@H](CO)C2)nn1-c1ccccc1,326.1863,[M+H]+,60.0,val,CC(C)c1cc(C(=O)N[C@@H]2C=C[C@H](CO)C2)nn1-c1ccccc1 +480245,CC(C)c1cc(C(=O)N[C@@H]2C=C[C@H](CO)C2)nn1-c1ccccc1,326.1863,[M+H]+,15.0,val,CC(C)c1cc(C(=O)N[C@@H]2C=C[C@H](CO)C2)nn1-c1ccccc1 +480246,CC(C)c1cc(C(=O)N[C@@H]2C=C[C@H](CO)C2)nn1-c1ccccc1,326.1863,[M+H]+,20.0,val,CC(C)c1cc(C(=O)N[C@@H]2C=C[C@H](CO)C2)nn1-c1ccccc1 +480247,CNC(=O)C1CCN(C(=O)CCc2nc3ccccc3cc2)CC1,326.1863,[M+H]+,20.0,val,CNC(=O)C1CCN(C(=O)CCc2ccc3ccccc3n2)CC1 +480248,CNC(=O)C1CCN(C(=O)CCc2nc3ccccc3cc2)CC1,326.1863,[M+H]+,20.0,val,CNC(=O)C1CCN(C(=O)CCc2ccc3ccccc3n2)CC1 +480249,CNC(=O)C1CCN(C(=O)CCc2nc3ccccc3cc2)CC1,326.1863,[M+H]+,60.0,val,CNC(=O)C1CCN(C(=O)CCc2ccc3ccccc3n2)CC1 +480250,CNC(=O)C1CCN(C(=O)CCc2nc3ccccc3cc2)CC1,326.1863,[M+H]+,15.0,val,CNC(=O)C1CCN(C(=O)CCc2ccc3ccccc3n2)CC1 +480251,CNC(=O)C1CCN(C(=O)CCc2nc3ccccc3cc2)CC1,326.1863,[M+H]+,20.0,val,CNC(=O)C1CCN(C(=O)CCc2ccc3ccccc3n2)CC1 +480252,CNC(=O)C1CCN(C(=O)CCc2nc3ccccc3cc2)CC1,326.1863,[M+H]+,60.0,val,CNC(=O)C1CCN(C(=O)CCc2ccc3ccccc3n2)CC1 +480253,CNC(=O)C1CCN(C(=O)CCc2nc3ccccc3cc2)CC1,326.1863,[M+H]+,15.0,val,CNC(=O)C1CCN(C(=O)CCc2ccc3ccccc3n2)CC1 +480254,CNC(=O)C1CCN(C(=O)CCc2nc3ccccc3cc2)CC1,326.1863,[M+H]+,20.0,val,CNC(=O)C1CCN(C(=O)CCc2ccc3ccccc3n2)CC1 +480255,Cc1c(C(=O)N2CCCC3c4c(CCC32)n(C)cn4)cc(O)cc1,326.1863,[M+H]+,20.0,val,Cc1ccc(O)cc1C(=O)N1CCCC2c3ncn(C)c3CCC21 +480256,Cc1c(C(=O)N2CCCC3c4c(CCC32)n(C)cn4)cc(O)cc1,326.1863,[M+H]+,20.0,val,Cc1ccc(O)cc1C(=O)N1CCCC2c3ncn(C)c3CCC21 +480257,Cc1c(C(=O)N2CCCC3c4c(CCC32)n(C)cn4)cc(O)cc1,326.1863,[M+H]+,60.0,val,Cc1ccc(O)cc1C(=O)N1CCCC2c3ncn(C)c3CCC21 +480258,Cc1c(C(=O)N2CCCC3c4c(CCC32)n(C)cn4)cc(O)cc1,326.1863,[M+H]+,20.0,val,Cc1ccc(O)cc1C(=O)N1CCCC2c3ncn(C)c3CCC21 +480259,Cc1c(C(=O)N2CCCC3c4c(CCC32)n(C)cn4)cc(O)cc1,326.1863,[M+H]+,45.0,val,Cc1ccc(O)cc1C(=O)N1CCCC2c3ncn(C)c3CCC21 +480260,Cc1c(C(=O)N2CCCC3c4c(CCC32)n(C)cn4)cc(O)cc1,326.1863,[M+H]+,60.0,val,Cc1ccc(O)cc1C(=O)N1CCCC2c3ncn(C)c3CCC21 +480261,Cc1c(C(=O)N2CCCC3c4c(CCC32)n(C)cn4)cc(O)cc1,326.1863,[M+H]+,20.0,val,Cc1ccc(O)cc1C(=O)N1CCCC2c3ncn(C)c3CCC21 +480262,Cc1c(C(=O)N2CCCC3c4c(CCC32)n(C)cn4)cc(O)cc1,326.1863,[M+H]+,45.0,val,Cc1ccc(O)cc1C(=O)N1CCCC2c3ncn(C)c3CCC21 +480263,O=C(NCC1(C(O)c2ccccc2)CC1)c1n[nH]c2c1CCCC2,308.17574,[M+H-H2O]+,20.0,val,O=C(NCC1(C(O)c2ccccc2)CC1)c1n[nH]c2c1CCCC2 +480264,O=C(NCC1(C(O)c2ccccc2)CC1)c1n[nH]c2c1CCCC2,308.17574,[M+H-H2O]+,20.0,val,O=C(NCC1(C(O)c2ccccc2)CC1)c1n[nH]c2c1CCCC2 +480265,O=C(NCC1(C(O)c2ccccc2)CC1)c1n[nH]c2c1CCCC2,308.17574,[M+H-H2O]+,60.0,val,O=C(NCC1(C(O)c2ccccc2)CC1)c1n[nH]c2c1CCCC2 +480266,O=C(NCC1(C(O)c2ccccc2)CC1)c1n[nH]c2c1CCCC2,308.17574,[M+H-H2O]+,30.0,val,O=C(NCC1(C(O)c2ccccc2)CC1)c1n[nH]c2c1CCCC2 +480267,O=C(NCC1(C(O)c2ccccc2)CC1)c1n[nH]c2c1CCCC2,308.17574,[M+H-H2O]+,20.0,val,O=C(NCC1(C(O)c2ccccc2)CC1)c1n[nH]c2c1CCCC2 +480268,O=C(NCC1(C(O)c2ccccc2)CC1)c1n[nH]c2c1CCCC2,308.17574,[M+H-H2O]+,60.0,val,O=C(NCC1(C(O)c2ccccc2)CC1)c1n[nH]c2c1CCCC2 +480269,O=C(NCC1(C(O)c2ccccc2)CC1)c1n[nH]c2c1CCCC2,308.17574,[M+H-H2O]+,30.0,val,O=C(NCC1(C(O)c2ccccc2)CC1)c1n[nH]c2c1CCCC2 +480270,O=C(NCC1(C(O)c2ccccc2)CC1)c1n[nH]c2c1CCCC2,308.17574,[M+H-H2O]+,20.0,val,O=C(NCC1(C(O)c2ccccc2)CC1)c1n[nH]c2c1CCCC2 +480271,O=C(NCC1(C(O)c2ccccc2)CC1)c1n[nH]c2c1CCCC2,326.1863,[M+H]+,15.0,val,O=C(NCC1(C(O)c2ccccc2)CC1)c1n[nH]c2c1CCCC2 +480272,O=C(NCC1(C(O)c2ccccc2)CC1)c1n[nH]c2c1CCCC2,326.1863,[M+H]+,15.0,val,O=C(NCC1(C(O)c2ccccc2)CC1)c1n[nH]c2c1CCCC2 +480273,O=C(NCC1(C(O)c2ccccc2)CC1)c1n[nH]c2c1CCCC2,326.1863,[M+H]+,20.0,val,O=C(NCC1(C(O)c2ccccc2)CC1)c1n[nH]c2c1CCCC2 +480274,O=C(NCC1(C(O)c2ccccc2)CC1)c1n[nH]c2c1CCCC2,326.1863,[M+H]+,60.0,val,O=C(NCC1(C(O)c2ccccc2)CC1)c1n[nH]c2c1CCCC2 +480275,O=C(NCC1(C(O)c2ccccc2)CC1)c1n[nH]c2c1CCCC2,326.1863,[M+H]+,15.0,val,O=C(NCC1(C(O)c2ccccc2)CC1)c1n[nH]c2c1CCCC2 +480276,O=C(NCC1(C(O)c2ccccc2)CC1)c1n[nH]c2c1CCCC2,348.16825,[M+Na]+,20.0,val,O=C(NCC1(C(O)c2ccccc2)CC1)c1n[nH]c2c1CCCC2 +480277,O=C(NCC1(C(O)c2ccccc2)CC1)c1n[nH]c2c1CCCC2,348.16825,[M+Na]+,20.0,val,O=C(NCC1(C(O)c2ccccc2)CC1)c1n[nH]c2c1CCCC2 +480278,O=C(NCC1(C(O)c2ccccc2)CC1)c1n[nH]c2c1CCCC2,348.16825,[M+Na]+,60.0,val,O=C(NCC1(C(O)c2ccccc2)CC1)c1n[nH]c2c1CCCC2 +480279,O=C(NCC1(C(O)c2ccccc2)CC1)c1n[nH]c2c1CCCC2,348.16825,[M+Na]+,30.0,val,O=C(NCC1(C(O)c2ccccc2)CC1)c1n[nH]c2c1CCCC2 +480280,O=C(NCC1(C(O)c2ccccc2)CC1)c1n[nH]c2c1CCCC2,348.16825,[M+Na]+,20.0,val,O=C(NCC1(C(O)c2ccccc2)CC1)c1n[nH]c2c1CCCC2 +480281,O=C(NCC1(C(O)c2ccccc2)CC1)c1n[nH]c2c1CCCC2,348.16825,[M+Na]+,60.0,val,O=C(NCC1(C(O)c2ccccc2)CC1)c1n[nH]c2c1CCCC2 +480282,O=C(NCC1(C(O)c2ccccc2)CC1)c1n[nH]c2c1CCCC2,348.16825,[M+Na]+,30.0,val,O=C(NCC1(C(O)c2ccccc2)CC1)c1n[nH]c2c1CCCC2 +480283,O=C(NCC1(C(O)c2ccccc2)CC1)c1n[nH]c2c1CCCC2,348.16825,[M+Na]+,20.0,val,O=C(NCC1(C(O)c2ccccc2)CC1)c1n[nH]c2c1CCCC2 +480284,O=C(c1c(C2CC2)oc(C2CC2)c1)N1CCCC(c2ccn[nH]2)C1,326.1863,[M+H]+,20.0,val,O=C(c1cc(C2CC2)oc1C1CC1)N1CCCC(c2ccn[nH]2)C1 +480285,O=C(c1c(C2CC2)oc(C2CC2)c1)N1CCCC(c2ccn[nH]2)C1,326.1863,[M+H]+,20.0,val,O=C(c1cc(C2CC2)oc1C1CC1)N1CCCC(c2ccn[nH]2)C1 +480286,O=C(c1c(C2CC2)oc(C2CC2)c1)N1CCCC(c2ccn[nH]2)C1,326.1863,[M+H]+,60.0,val,O=C(c1cc(C2CC2)oc1C1CC1)N1CCCC(c2ccn[nH]2)C1 +480287,O=C(c1c(C2CC2)oc(C2CC2)c1)N1CCCC(c2ccn[nH]2)C1,326.1863,[M+H]+,30.0,val,O=C(c1cc(C2CC2)oc1C1CC1)N1CCCC(c2ccn[nH]2)C1 +480288,O=C(c1c(C2CC2)oc(C2CC2)c1)N1CCCC(c2ccn[nH]2)C1,326.1863,[M+H]+,20.0,val,O=C(c1cc(C2CC2)oc1C1CC1)N1CCCC(c2ccn[nH]2)C1 +480289,O=C(c1c(C2CC2)oc(C2CC2)c1)N1CCCC(c2ccn[nH]2)C1,326.1863,[M+H]+,60.0,val,O=C(c1cc(C2CC2)oc1C1CC1)N1CCCC(c2ccn[nH]2)C1 +480290,O=C(c1c(C2CC2)oc(C2CC2)c1)N1CCCC(c2ccn[nH]2)C1,326.1863,[M+H]+,30.0,val,O=C(c1cc(C2CC2)oc1C1CC1)N1CCCC(c2ccn[nH]2)C1 +480291,O=C(c1c(C2CC2)oc(C2CC2)c1)N1CCCC(c2ccn[nH]2)C1,326.1863,[M+H]+,20.0,val,O=C(c1cc(C2CC2)oc1C1CC1)N1CCCC(c2ccn[nH]2)C1 +480292,CCN(CCNC(=O)c1ccc(-c2ccccc2)[nH]c1=O)C1CC1,326.1863,[M+H]+,20.0,val,CCN(CCNC(=O)c1ccc(-c2ccccc2)[nH]c1=O)C1CC1 +480293,CCN(CCNC(=O)c1ccc(-c2ccccc2)[nH]c1=O)C1CC1,326.1863,[M+H]+,20.0,val,CCN(CCNC(=O)c1ccc(-c2ccccc2)[nH]c1=O)C1CC1 +480294,CCN(CCNC(=O)c1ccc(-c2ccccc2)[nH]c1=O)C1CC1,326.1863,[M+H]+,60.0,val,CCN(CCNC(=O)c1ccc(-c2ccccc2)[nH]c1=O)C1CC1 +480295,CCN(CCNC(=O)c1ccc(-c2ccccc2)[nH]c1=O)C1CC1,326.1863,[M+H]+,30.0,val,CCN(CCNC(=O)c1ccc(-c2ccccc2)[nH]c1=O)C1CC1 +480296,CCN(CCNC(=O)c1ccc(-c2ccccc2)[nH]c1=O)C1CC1,326.1863,[M+H]+,20.0,val,CCN(CCNC(=O)c1ccc(-c2ccccc2)[nH]c1=O)C1CC1 +480297,CCN(CCNC(=O)c1ccc(-c2ccccc2)[nH]c1=O)C1CC1,326.1863,[M+H]+,60.0,val,CCN(CCNC(=O)c1ccc(-c2ccccc2)[nH]c1=O)C1CC1 +480298,CCN(CCNC(=O)c1ccc(-c2ccccc2)[nH]c1=O)C1CC1,326.1863,[M+H]+,30.0,val,CCN(CCNC(=O)c1ccc(-c2ccccc2)[nH]c1=O)C1CC1 +480299,CCN(CCNC(=O)c1ccc(-c2ccccc2)[nH]c1=O)C1CC1,326.1863,[M+H]+,20.0,val,CCN(CCNC(=O)c1ccc(-c2ccccc2)[nH]c1=O)C1CC1 +480300,O=C(C1CCCC1)N1CC2CCC2(Nc2nc3ccccc3o2)C1,326.1863,[M+H]+,20.0,val,O=C(C1CCCC1)N1CC2CCC2(Nc2nc3ccccc3o2)C1 +480301,O=C(C1CCCC1)N1CC2CCC2(Nc2nc3ccccc3o2)C1,326.1863,[M+H]+,20.0,val,O=C(C1CCCC1)N1CC2CCC2(Nc2nc3ccccc3o2)C1 +480302,O=C(C1CCCC1)N1CC2CCC2(Nc2nc3ccccc3o2)C1,326.1863,[M+H]+,60.0,val,O=C(C1CCCC1)N1CC2CCC2(Nc2nc3ccccc3o2)C1 +480303,O=C(C1CCCC1)N1CC2CCC2(Nc2nc3ccccc3o2)C1,326.1863,[M+H]+,30.0,val,O=C(C1CCCC1)N1CC2CCC2(Nc2nc3ccccc3o2)C1 +480304,O=C(C1CCCC1)N1CC2CCC2(Nc2nc3ccccc3o2)C1,326.1863,[M+H]+,20.0,val,O=C(C1CCCC1)N1CC2CCC2(Nc2nc3ccccc3o2)C1 +480305,O=C(C1CCCC1)N1CC2CCC2(Nc2nc3ccccc3o2)C1,326.1863,[M+H]+,60.0,val,O=C(C1CCCC1)N1CC2CCC2(Nc2nc3ccccc3o2)C1 +480306,O=C(C1CCCC1)N1CC2CCC2(Nc2nc3ccccc3o2)C1,326.1863,[M+H]+,30.0,val,O=C(C1CCCC1)N1CC2CCC2(Nc2nc3ccccc3o2)C1 +480307,O=C(C1CCCC1)N1CC2CCC2(Nc2nc3ccccc3o2)C1,326.1863,[M+H]+,20.0,val,O=C(C1CCCC1)N1CC2CCC2(Nc2nc3ccccc3o2)C1 +480308,Nc1ccccc1NC(=O)CCCCCC(=O)Nc1ccccc1,324.17175,[M-H]-,20.0,val,Nc1ccccc1NC(=O)CCCCCC(=O)Nc1ccccc1 +480309,Nc1ccccc1NC(=O)CCCCCC(=O)Nc1ccccc1,324.17175,[M-H]-,20.0,val,Nc1ccccc1NC(=O)CCCCCC(=O)Nc1ccccc1 +480310,Nc1ccccc1NC(=O)CCCCCC(=O)Nc1ccccc1,324.17175,[M-H]-,60.0,val,Nc1ccccc1NC(=O)CCCCCC(=O)Nc1ccccc1 +480311,Nc1ccccc1NC(=O)CCCCCC(=O)Nc1ccccc1,324.17175,[M-H]-,30.0,val,Nc1ccccc1NC(=O)CCCCCC(=O)Nc1ccccc1 +480312,Nc1ccccc1NC(=O)CCCCCC(=O)Nc1ccccc1,324.17175,[M-H]-,20.0,val,Nc1ccccc1NC(=O)CCCCCC(=O)Nc1ccccc1 +480313,Nc1ccccc1NC(=O)CCCCCC(=O)Nc1ccccc1,360.14843,[M+Cl]-,20.0,val,Nc1ccccc1NC(=O)CCCCCC(=O)Nc1ccccc1 +480314,Nc1ccccc1NC(=O)CCCCCC(=O)Nc1ccccc1,360.14843,[M+Cl]-,20.0,val,Nc1ccccc1NC(=O)CCCCCC(=O)Nc1ccccc1 +480315,Nc1ccccc1NC(=O)CCCCCC(=O)Nc1ccccc1,360.14843,[M+Cl]-,60.0,val,Nc1ccccc1NC(=O)CCCCCC(=O)Nc1ccccc1 +480316,Nc1ccccc1NC(=O)CCCCCC(=O)Nc1ccccc1,360.14843,[M+Cl]-,15.0,val,Nc1ccccc1NC(=O)CCCCCC(=O)Nc1ccccc1 +480317,Nc1ccccc1NC(=O)CCCCCC(=O)Nc1ccccc1,360.14843,[M+Cl]-,20.0,val,Nc1ccccc1NC(=O)CCCCCC(=O)Nc1ccccc1 +480318,Nc1ccccc1NC(=O)CCCCCC(=O)Nc1ccccc1,370.17723,[M+FA]-,20.0,val,Nc1ccccc1NC(=O)CCCCCC(=O)Nc1ccccc1 +480319,Nc1ccccc1NC(=O)CCCCCC(=O)Nc1ccccc1,370.17723,[M+FA]-,20.0,val,Nc1ccccc1NC(=O)CCCCCC(=O)Nc1ccccc1 +480320,Nc1ccccc1NC(=O)CCCCCC(=O)Nc1ccccc1,370.17723,[M+FA]-,60.0,val,Nc1ccccc1NC(=O)CCCCCC(=O)Nc1ccccc1 +480321,Nc1ccccc1NC(=O)CCCCCC(=O)Nc1ccccc1,370.17723,[M+FA]-,15.0,val,Nc1ccccc1NC(=O)CCCCCC(=O)Nc1ccccc1 +480322,Nc1ccccc1NC(=O)CCCCCC(=O)Nc1ccccc1,370.17723,[M+FA]-,20.0,val,Nc1ccccc1NC(=O)CCCCCC(=O)Nc1ccccc1 +480323,Nc1ccccc1NC(=O)CCCCCC(=O)Nc1ccccc1,326.1863,[M+H]+,20.0,val,Nc1ccccc1NC(=O)CCCCCC(=O)Nc1ccccc1 +480324,Nc1ccccc1NC(=O)CCCCCC(=O)Nc1ccccc1,326.1863,[M+H]+,20.0,val,Nc1ccccc1NC(=O)CCCCCC(=O)Nc1ccccc1 +480325,Nc1ccccc1NC(=O)CCCCCC(=O)Nc1ccccc1,326.1863,[M+H]+,60.0,val,Nc1ccccc1NC(=O)CCCCCC(=O)Nc1ccccc1 +480326,Nc1ccccc1NC(=O)CCCCCC(=O)Nc1ccccc1,326.1863,[M+H]+,30.0,val,Nc1ccccc1NC(=O)CCCCCC(=O)Nc1ccccc1 +480327,Nc1ccccc1NC(=O)CCCCCC(=O)Nc1ccccc1,326.1863,[M+H]+,20.0,val,Nc1ccccc1NC(=O)CCCCCC(=O)Nc1ccccc1 +480328,COc1cc2c(cc1)CN(C(=O)C1CCc3c(C1)[nH]c(C)n3)CC2,325.17848,[M]+,20.0,val,COc1ccc2c(c1)CCN(C(=O)C1CCc3nc(C)[nH]c3C1)C2 +480329,COc1cc2c(cc1)CN(C(=O)C1CCc3c(C1)[nH]c(C)n3)CC2,325.17848,[M]+,20.0,val,COc1ccc2c(c1)CCN(C(=O)C1CCc3nc(C)[nH]c3C1)C2 +480330,COc1cc2c(cc1)CN(C(=O)C1CCc3c(C1)[nH]c(C)n3)CC2,325.17848,[M]+,60.0,val,COc1ccc2c(c1)CCN(C(=O)C1CCc3nc(C)[nH]c3C1)C2 +480331,COc1cc2c(cc1)CN(C(=O)C1CCc3c(C1)[nH]c(C)n3)CC2,325.17848,[M]+,30.0,val,COc1ccc2c(c1)CCN(C(=O)C1CCc3nc(C)[nH]c3C1)C2 +480332,COc1cc2c(cc1)CN(C(=O)C1CCc3c(C1)[nH]c(C)n3)CC2,325.17848,[M]+,20.0,val,COc1ccc2c(c1)CCN(C(=O)C1CCc3nc(C)[nH]c3C1)C2 +480333,COc1cc2c(cc1)CN(C(=O)C1CCc3c(C1)[nH]c(C)n3)CC2,326.1863,[M+H]+,20.0,val,COc1ccc2c(c1)CCN(C(=O)C1CCc3nc(C)[nH]c3C1)C2 +480334,COc1cc2c(cc1)CN(C(=O)C1CCc3c(C1)[nH]c(C)n3)CC2,326.1863,[M+H]+,20.0,val,COc1ccc2c(c1)CCN(C(=O)C1CCc3nc(C)[nH]c3C1)C2 +480335,COc1cc2c(cc1)CN(C(=O)C1CCc3c(C1)[nH]c(C)n3)CC2,326.1863,[M+H]+,60.0,val,COc1ccc2c(c1)CCN(C(=O)C1CCc3nc(C)[nH]c3C1)C2 +480336,COc1cc2c(cc1)CN(C(=O)C1CCc3c(C1)[nH]c(C)n3)CC2,326.1863,[M+H]+,20.0,val,COc1ccc2c(c1)CCN(C(=O)C1CCc3nc(C)[nH]c3C1)C2 +480337,COc1cc2c(cc1)CN(C(=O)C1CCc3c(C1)[nH]c(C)n3)CC2,326.1863,[M+H]+,45.0,val,COc1ccc2c(c1)CCN(C(=O)C1CCc3nc(C)[nH]c3C1)C2 +480338,C=CC(C)(C)c1c(C[C@@H]2NC(=O)[C@H](C)NC2=O)c2ccccc2[nH]1,326.1863,[M+H]+,20.0,val,C=CC(C)(C)c1[nH]c2ccccc2c1C[C@@H]1NC(=O)[C@H](C)NC1=O +480339,C=CC(C)(C)c1c(C[C@@H]2NC(=O)[C@H](C)NC2=O)c2ccccc2[nH]1,326.1863,[M+H]+,20.0,val,C=CC(C)(C)c1[nH]c2ccccc2c1C[C@@H]1NC(=O)[C@H](C)NC1=O +480340,C=CC(C)(C)c1c(C[C@@H]2NC(=O)[C@H](C)NC2=O)c2ccccc2[nH]1,326.1863,[M+H]+,60.0,val,C=CC(C)(C)c1[nH]c2ccccc2c1C[C@@H]1NC(=O)[C@H](C)NC1=O +480341,C=CC(C)(C)c1c(C[C@@H]2NC(=O)[C@H](C)NC2=O)c2ccccc2[nH]1,326.1863,[M+H]+,15.0,val,C=CC(C)(C)c1[nH]c2ccccc2c1C[C@@H]1NC(=O)[C@H](C)NC1=O +480342,C=CC(C)(C)c1c(C[C@@H]2NC(=O)[C@H](C)NC2=O)c2ccccc2[nH]1,326.1863,[M+H]+,20.0,val,C=CC(C)(C)c1[nH]c2ccccc2c1C[C@@H]1NC(=O)[C@H](C)NC1=O +480343,CC(C)(C)c1ccc(C(=O)NCCNC(=O)c2ccccn2)cc1,370.17723,[M+FA]-,20.0,val,CC(C)(C)c1ccc(C(=O)NCCNC(=O)c2ccccn2)cc1 +480344,CC(C)(C)c1ccc(C(=O)NCCNC(=O)c2ccccn2)cc1,370.17723,[M+FA]-,60.0,val,CC(C)(C)c1ccc(C(=O)NCCNC(=O)c2ccccn2)cc1 +480345,CC(C)(C)c1ccc(C(=O)NCCNC(=O)c2ccccn2)cc1,370.17723,[M+FA]-,15.0,val,CC(C)(C)c1ccc(C(=O)NCCNC(=O)c2ccccn2)cc1 +480346,CC(C)(C)c1ccc(C(=O)NCCNC(=O)c2ccccn2)cc1,370.17723,[M+FA]-,20.0,val,CC(C)(C)c1ccc(C(=O)NCCNC(=O)c2ccccn2)cc1 +480347,CCC(C(=O)NCCn1cnc(C2CC2)cc1=O)c1ccccc1,324.17175,[M-H]-,20.0,val,CCC(C(=O)NCCn1cnc(C2CC2)cc1=O)c1ccccc1 +480348,CCC(C(=O)NCCn1cnc(C2CC2)cc1=O)c1ccccc1,324.17175,[M-H]-,20.0,val,CCC(C(=O)NCCn1cnc(C2CC2)cc1=O)c1ccccc1 +480349,CCC(C(=O)NCCn1cnc(C2CC2)cc1=O)c1ccccc1,324.17175,[M-H]-,60.0,val,CCC(C(=O)NCCn1cnc(C2CC2)cc1=O)c1ccccc1 +480350,CCC(C(=O)NCCn1cnc(C2CC2)cc1=O)c1ccccc1,324.17175,[M-H]-,30.0,val,CCC(C(=O)NCCn1cnc(C2CC2)cc1=O)c1ccccc1 +480351,CCC(C(=O)NCCn1cnc(C2CC2)cc1=O)c1ccccc1,324.17175,[M-H]-,20.0,val,CCC(C(=O)NCCn1cnc(C2CC2)cc1=O)c1ccccc1 +480352,CCC(C(=O)NCCn1cnc(C2CC2)cc1=O)c1ccccc1,360.14843,[M+Cl]-,20.0,val,CCC(C(=O)NCCn1cnc(C2CC2)cc1=O)c1ccccc1 +480353,CCC(C(=O)NCCn1cnc(C2CC2)cc1=O)c1ccccc1,360.14843,[M+Cl]-,15.0,val,CCC(C(=O)NCCn1cnc(C2CC2)cc1=O)c1ccccc1 +480354,CCC(C(=O)NCCn1cnc(C2CC2)cc1=O)c1ccccc1,360.14843,[M+Cl]-,20.0,val,CCC(C(=O)NCCn1cnc(C2CC2)cc1=O)c1ccccc1 +480355,CCC(C(=O)NCCn1cnc(C2CC2)cc1=O)c1ccccc1,370.17723,[M+FA]-,20.0,val,CCC(C(=O)NCCn1cnc(C2CC2)cc1=O)c1ccccc1 +480356,CCC(C(=O)NCCn1cnc(C2CC2)cc1=O)c1ccccc1,370.17723,[M+FA]-,20.0,val,CCC(C(=O)NCCn1cnc(C2CC2)cc1=O)c1ccccc1 +480357,CCC(C(=O)NCCn1cnc(C2CC2)cc1=O)c1ccccc1,370.17723,[M+FA]-,60.0,val,CCC(C(=O)NCCn1cnc(C2CC2)cc1=O)c1ccccc1 +480358,CCC(C(=O)NCCn1cnc(C2CC2)cc1=O)c1ccccc1,370.17723,[M+FA]-,15.0,val,CCC(C(=O)NCCn1cnc(C2CC2)cc1=O)c1ccccc1 +480359,CCC(C(=O)NCCn1cnc(C2CC2)cc1=O)c1ccccc1,370.17723,[M+FA]-,20.0,val,CCC(C(=O)NCCn1cnc(C2CC2)cc1=O)c1ccccc1 +480360,CCC(C(=O)NCCn1cnc(C2CC2)cc1=O)c1ccccc1,370.17723,[M+FA]-,60.0,val,CCC(C(=O)NCCn1cnc(C2CC2)cc1=O)c1ccccc1 +480361,CCC(C(=O)NCCn1cnc(C2CC2)cc1=O)c1ccccc1,370.17723,[M+FA]-,15.0,val,CCC(C(=O)NCCn1cnc(C2CC2)cc1=O)c1ccccc1 +480362,CCC(C(=O)NCCn1cnc(C2CC2)cc1=O)c1ccccc1,370.17723,[M+FA]-,20.0,val,CCC(C(=O)NCCn1cnc(C2CC2)cc1=O)c1ccccc1 +480363,CC(C)c1ccc(C(=O)NCCCNC(=O)c2ccncc2)cc1,324.17175,[M-H]-,20.0,val,CC(C)c1ccc(C(=O)NCCCNC(=O)c2ccncc2)cc1 +480364,CC(C)c1ccc(C(=O)NCCCNC(=O)c2ccncc2)cc1,324.17175,[M-H]-,20.0,val,CC(C)c1ccc(C(=O)NCCCNC(=O)c2ccncc2)cc1 +480365,CC(C)c1ccc(C(=O)NCCCNC(=O)c2ccncc2)cc1,324.17175,[M-H]-,45.0,val,CC(C)c1ccc(C(=O)NCCCNC(=O)c2ccncc2)cc1 +480366,CC(C)c1ccc(C(=O)NCCCNC(=O)c2ccncc2)cc1,324.17175,[M-H]-,60.0,val,CC(C)c1ccc(C(=O)NCCCNC(=O)c2ccncc2)cc1 +480367,CC(C)c1ccc(C(=O)NCCCNC(=O)c2ccncc2)cc1,324.17175,[M-H]-,20.0,val,CC(C)c1ccc(C(=O)NCCCNC(=O)c2ccncc2)cc1 +480368,CC(C)c1ccc(C(=O)NCCCNC(=O)c2ccncc2)cc1,324.17175,[M-H]-,20.0,val,CC(C)c1ccc(C(=O)NCCCNC(=O)c2ccncc2)cc1 +480369,CC(C)c1ccc(C(=O)NCCCNC(=O)c2ccncc2)cc1,324.17175,[M-H]-,45.0,val,CC(C)c1ccc(C(=O)NCCCNC(=O)c2ccncc2)cc1 +480370,CC(C)c1ccc(C(=O)NCCCNC(=O)c2ccncc2)cc1,324.17175,[M-H]-,60.0,val,CC(C)c1ccc(C(=O)NCCCNC(=O)c2ccncc2)cc1 +480371,CC(C)c1ccc(C(=O)NCCCNC(=O)c2ccncc2)cc1,360.14843,[M+Cl]-,20.0,val,CC(C)c1ccc(C(=O)NCCCNC(=O)c2ccncc2)cc1 +480372,CC(C)c1ccc(C(=O)NCCCNC(=O)c2ccncc2)cc1,360.14843,[M+Cl]-,20.0,val,CC(C)c1ccc(C(=O)NCCCNC(=O)c2ccncc2)cc1 +480373,CC(C)c1ccc(C(=O)NCCCNC(=O)c2ccncc2)cc1,360.14843,[M+Cl]-,60.0,val,CC(C)c1ccc(C(=O)NCCCNC(=O)c2ccncc2)cc1 +480374,CC(C)c1ccc(C(=O)NCCCNC(=O)c2ccncc2)cc1,360.14843,[M+Cl]-,15.0,val,CC(C)c1ccc(C(=O)NCCCNC(=O)c2ccncc2)cc1 +480375,CC(C)c1ccc(C(=O)NCCCNC(=O)c2ccncc2)cc1,360.14843,[M+Cl]-,20.0,val,CC(C)c1ccc(C(=O)NCCCNC(=O)c2ccncc2)cc1 +480376,CC(C)c1ccc(C(=O)NCCCNC(=O)c2ccncc2)cc1,360.14843,[M+Cl]-,15.0,val,CC(C)c1ccc(C(=O)NCCCNC(=O)c2ccncc2)cc1 +480377,CC(C)c1ccc(C(=O)NCCCNC(=O)c2ccncc2)cc1,360.14843,[M+Cl]-,20.0,val,CC(C)c1ccc(C(=O)NCCCNC(=O)c2ccncc2)cc1 +480378,CC(C)c1ccc(C(=O)NCCCNC(=O)c2ccncc2)cc1,360.14843,[M+Cl]-,60.0,val,CC(C)c1ccc(C(=O)NCCCNC(=O)c2ccncc2)cc1 +480379,CC(C)c1ccc(C(=O)NCCCNC(=O)c2ccncc2)cc1,370.17723,[M+FA]-,20.0,val,CC(C)c1ccc(C(=O)NCCCNC(=O)c2ccncc2)cc1 +480380,CC(C)c1ccc(C(=O)NCCCNC(=O)c2ccncc2)cc1,370.17723,[M+FA]-,20.0,val,CC(C)c1ccc(C(=O)NCCCNC(=O)c2ccncc2)cc1 +480381,CC(C)c1ccc(C(=O)NCCCNC(=O)c2ccncc2)cc1,370.17723,[M+FA]-,60.0,val,CC(C)c1ccc(C(=O)NCCCNC(=O)c2ccncc2)cc1 +480382,CC(C)c1ccc(C(=O)NCCCNC(=O)c2ccncc2)cc1,370.17723,[M+FA]-,15.0,val,CC(C)c1ccc(C(=O)NCCCNC(=O)c2ccncc2)cc1 +480383,CC(C)c1ccc(C(=O)NCCCNC(=O)c2ccncc2)cc1,370.17723,[M+FA]-,20.0,val,CC(C)c1ccc(C(=O)NCCCNC(=O)c2ccncc2)cc1 +480384,O=C(NCc1ccccc1)c1ccc(=O)n(CCN2CCCC2)c1,324.17175,[M-H]-,20.0,val,O=C(NCc1ccccc1)c1ccc(=O)n(CCN2CCCC2)c1 +480385,O=C(NCc1ccccc1)c1ccc(=O)n(CCN2CCCC2)c1,324.17175,[M-H]-,20.0,val,O=C(NCc1ccccc1)c1ccc(=O)n(CCN2CCCC2)c1 +480386,O=C(NCc1ccccc1)c1ccc(=O)n(CCN2CCCC2)c1,324.17175,[M-H]-,45.0,val,O=C(NCc1ccccc1)c1ccc(=O)n(CCN2CCCC2)c1 +480387,O=C(NCc1ccccc1)c1ccc(=O)n(CCN2CCCC2)c1,324.17175,[M-H]-,60.0,val,O=C(NCc1ccccc1)c1ccc(=O)n(CCN2CCCC2)c1 +480388,O=C(NCc1ccccc1)c1ccc(=O)n(CCN2CCCC2)c1,324.17175,[M-H]-,20.0,val,O=C(NCc1ccccc1)c1ccc(=O)n(CCN2CCCC2)c1 +480389,O=C(NCc1ccccc1)c1ccc(=O)n(CCN2CCCC2)c1,360.14843,[M+Cl]-,20.0,val,O=C(NCc1ccccc1)c1ccc(=O)n(CCN2CCCC2)c1 +480390,O=C(NCc1ccccc1)c1ccc(=O)n(CCN2CCCC2)c1,360.14843,[M+Cl]-,20.0,val,O=C(NCc1ccccc1)c1ccc(=O)n(CCN2CCCC2)c1 +480391,O=C(NCc1ccccc1)c1ccc(=O)n(CCN2CCCC2)c1,360.14843,[M+Cl]-,60.0,val,O=C(NCc1ccccc1)c1ccc(=O)n(CCN2CCCC2)c1 +480392,O=C(NCc1ccccc1)c1ccc(=O)n(CCN2CCCC2)c1,360.14843,[M+Cl]-,15.0,val,O=C(NCc1ccccc1)c1ccc(=O)n(CCN2CCCC2)c1 +480393,O=C(NCc1ccccc1)c1ccc(=O)n(CCN2CCCC2)c1,360.14843,[M+Cl]-,20.0,val,O=C(NCc1ccccc1)c1ccc(=O)n(CCN2CCCC2)c1 +480394,O=C(NCc1ccccc1)c1ccc(=O)n(CCN2CCCC2)c1,370.17723,[M+FA]-,20.0,val,O=C(NCc1ccccc1)c1ccc(=O)n(CCN2CCCC2)c1 +480395,O=C(NCc1ccccc1)c1ccc(=O)n(CCN2CCCC2)c1,370.17723,[M+FA]-,20.0,val,O=C(NCc1ccccc1)c1ccc(=O)n(CCN2CCCC2)c1 +480396,O=C(NCc1ccccc1)c1ccc(=O)n(CCN2CCCC2)c1,370.17723,[M+FA]-,60.0,val,O=C(NCc1ccccc1)c1ccc(=O)n(CCN2CCCC2)c1 +480397,O=C(NCc1ccccc1)c1ccc(=O)n(CCN2CCCC2)c1,370.17723,[M+FA]-,15.0,val,O=C(NCc1ccccc1)c1ccc(=O)n(CCN2CCCC2)c1 +480398,O=C(NCc1ccccc1)c1ccc(=O)n(CCN2CCCC2)c1,370.17723,[M+FA]-,20.0,val,O=C(NCc1ccccc1)c1ccc(=O)n(CCN2CCCC2)c1 +480399,O=C(NCc1ccccc1)c1ccc(=O)n(CCN2CCCC2)c1,370.17723,[M+FA]-,15.0,val,O=C(NCc1ccccc1)c1ccc(=O)n(CCN2CCCC2)c1 +480400,O=C(NCc1ccccc1)c1ccc(=O)n(CCN2CCCC2)c1,370.17723,[M+FA]-,20.0,val,O=C(NCc1ccccc1)c1ccc(=O)n(CCN2CCCC2)c1 +480401,O=C(NCc1ccccc1)c1ccc(=O)n(CCN2CCCC2)c1,370.17723,[M+FA]-,60.0,val,O=C(NCc1ccccc1)c1ccc(=O)n(CCN2CCCC2)c1 +480402,CCCN(CCC)C(=O)c1ccc(NC(=O)c2ccncc2)cc1,324.17175,[M-H]-,20.0,val,CCCN(CCC)C(=O)c1ccc(NC(=O)c2ccncc2)cc1 +480403,CCCN(CCC)C(=O)c1ccc(NC(=O)c2ccncc2)cc1,324.17175,[M-H]-,20.0,val,CCCN(CCC)C(=O)c1ccc(NC(=O)c2ccncc2)cc1 +480404,CCCN(CCC)C(=O)c1ccc(NC(=O)c2ccncc2)cc1,324.17175,[M-H]-,45.0,val,CCCN(CCC)C(=O)c1ccc(NC(=O)c2ccncc2)cc1 +480405,CCCN(CCC)C(=O)c1ccc(NC(=O)c2ccncc2)cc1,324.17175,[M-H]-,60.0,val,CCCN(CCC)C(=O)c1ccc(NC(=O)c2ccncc2)cc1 +480406,CCCN(CCC)C(=O)c1ccc(NC(=O)c2ccncc2)cc1,324.17175,[M-H]-,20.0,val,CCCN(CCC)C(=O)c1ccc(NC(=O)c2ccncc2)cc1 +480407,CCCN(CCC)C(=O)c1ccc(NC(=O)c2ccncc2)cc1,324.17175,[M-H]-,20.0,val,CCCN(CCC)C(=O)c1ccc(NC(=O)c2ccncc2)cc1 +480408,CCCN(CCC)C(=O)c1ccc(NC(=O)c2ccncc2)cc1,324.17175,[M-H]-,60.0,val,CCCN(CCC)C(=O)c1ccc(NC(=O)c2ccncc2)cc1 +480409,CCCN(CCC)C(=O)c1ccc(NC(=O)c2ccncc2)cc1,360.14843,[M+Cl]-,20.0,val,CCCN(CCC)C(=O)c1ccc(NC(=O)c2ccncc2)cc1 +480410,CCCN(CCC)C(=O)c1ccc(NC(=O)c2ccncc2)cc1,360.14843,[M+Cl]-,20.0,val,CCCN(CCC)C(=O)c1ccc(NC(=O)c2ccncc2)cc1 +480411,CCCN(CCC)C(=O)c1ccc(NC(=O)c2ccncc2)cc1,360.14843,[M+Cl]-,60.0,val,CCCN(CCC)C(=O)c1ccc(NC(=O)c2ccncc2)cc1 +480412,CCCN(CCC)C(=O)c1ccc(NC(=O)c2ccncc2)cc1,360.14843,[M+Cl]-,15.0,val,CCCN(CCC)C(=O)c1ccc(NC(=O)c2ccncc2)cc1 +480413,CCCN(CCC)C(=O)c1ccc(NC(=O)c2ccncc2)cc1,360.14843,[M+Cl]-,20.0,val,CCCN(CCC)C(=O)c1ccc(NC(=O)c2ccncc2)cc1 +480414,CCCN(CCC)C(=O)c1ccc(NC(=O)c2ccncc2)cc1,360.14843,[M+Cl]-,15.0,val,CCCN(CCC)C(=O)c1ccc(NC(=O)c2ccncc2)cc1 +480415,CCCN(CCC)C(=O)c1ccc(NC(=O)c2ccncc2)cc1,360.14843,[M+Cl]-,60.0,val,CCCN(CCC)C(=O)c1ccc(NC(=O)c2ccncc2)cc1 +480416,CC(C)c1ccc(C(=O)NCCCNC(=O)c2ccncc2)cc1,326.1863,[M+H]+,20.0,val,CC(C)c1ccc(C(=O)NCCCNC(=O)c2ccncc2)cc1 +480417,CC(C)c1ccc(C(=O)NCCCNC(=O)c2ccncc2)cc1,326.1863,[M+H]+,20.0,val,CC(C)c1ccc(C(=O)NCCCNC(=O)c2ccncc2)cc1 +480418,CC(C)c1ccc(C(=O)NCCCNC(=O)c2ccncc2)cc1,326.1863,[M+H]+,60.0,val,CC(C)c1ccc(C(=O)NCCCNC(=O)c2ccncc2)cc1 +480419,CC(C)c1ccc(C(=O)NCCCNC(=O)c2ccncc2)cc1,326.1863,[M+H]+,30.0,val,CC(C)c1ccc(C(=O)NCCCNC(=O)c2ccncc2)cc1 +480420,CC(C)c1ccc(C(=O)NCCCNC(=O)c2ccncc2)cc1,326.1863,[M+H]+,20.0,val,CC(C)c1ccc(C(=O)NCCCNC(=O)c2ccncc2)cc1 +480421,CC(C)c1ccc(C(=O)NCCCNC(=O)c2ccncc2)cc1,326.1863,[M+H]+,30.0,val,CC(C)c1ccc(C(=O)NCCCNC(=O)c2ccncc2)cc1 +480422,CC(C)c1ccc(C(=O)NCCCNC(=O)c2ccncc2)cc1,326.1863,[M+H]+,60.0,val,CC(C)c1ccc(C(=O)NCCCNC(=O)c2ccncc2)cc1 +480423,CC(C)c1ccc(C(=O)NCCCNC(=O)c2ccncc2)cc1,326.1863,[M+H]+,20.0,val,CC(C)c1ccc(C(=O)NCCCNC(=O)c2ccncc2)cc1 +480424,CCC(C(=O)N1CC(Cn2nc(C)ccc2=O)C1)c1ccccc1,326.1863,[M+H]+,20.0,val,CCC(C(=O)N1CC(Cn2nc(C)ccc2=O)C1)c1ccccc1 +480425,CCC(C(=O)N1CC(Cn2nc(C)ccc2=O)C1)c1ccccc1,326.1863,[M+H]+,20.0,val,CCC(C(=O)N1CC(Cn2nc(C)ccc2=O)C1)c1ccccc1 +480426,CCC(C(=O)N1CC(Cn2nc(C)ccc2=O)C1)c1ccccc1,326.1863,[M+H]+,60.0,val,CCC(C(=O)N1CC(Cn2nc(C)ccc2=O)C1)c1ccccc1 +480427,CCC(C(=O)N1CC(Cn2nc(C)ccc2=O)C1)c1ccccc1,326.1863,[M+H]+,30.0,val,CCC(C(=O)N1CC(Cn2nc(C)ccc2=O)C1)c1ccccc1 +480428,CCC(C(=O)N1CC(Cn2nc(C)ccc2=O)C1)c1ccccc1,326.1863,[M+H]+,20.0,val,CCC(C(=O)N1CC(Cn2nc(C)ccc2=O)C1)c1ccccc1 +480429,CCC(C(=O)N1CC(Cn2nc(C)ccc2=O)C1)c1ccccc1,326.1863,[M+H]+,30.0,val,CCC(C(=O)N1CC(Cn2nc(C)ccc2=O)C1)c1ccccc1 +480430,CCC(C(=O)N1CC(Cn2nc(C)ccc2=O)C1)c1ccccc1,326.1863,[M+H]+,60.0,val,CCC(C(=O)N1CC(Cn2nc(C)ccc2=O)C1)c1ccccc1 +480431,CCC(C(=O)N1CC(Cn2nc(C)ccc2=O)C1)c1ccccc1,326.1863,[M+H]+,20.0,val,CCC(C(=O)N1CC(Cn2nc(C)ccc2=O)C1)c1ccccc1 +480432,CC(C)c1ccc(OCC(=O)NC2CN(c3ccccn3)C2)cc1,326.1863,[M+H]+,20.0,val,CC(C)c1ccc(OCC(=O)NC2CN(c3ccccn3)C2)cc1 +480433,CC(C)c1ccc(OCC(=O)NC2CN(c3ccccn3)C2)cc1,326.1863,[M+H]+,20.0,val,CC(C)c1ccc(OCC(=O)NC2CN(c3ccccn3)C2)cc1 +480434,CC(C)c1ccc(OCC(=O)NC2CN(c3ccccn3)C2)cc1,326.1863,[M+H]+,45.0,val,CC(C)c1ccc(OCC(=O)NC2CN(c3ccccn3)C2)cc1 +480435,CC(C)c1ccc(OCC(=O)NC2CN(c3ccccn3)C2)cc1,326.1863,[M+H]+,60.0,val,CC(C)c1ccc(OCC(=O)NC2CN(c3ccccn3)C2)cc1 +480436,CC(C)c1ccc(OCC(=O)NC2CN(c3ccccn3)C2)cc1,326.1863,[M+H]+,20.0,val,CC(C)c1ccc(OCC(=O)NC2CN(c3ccccn3)C2)cc1 +480437,CC(C)c1ccc(OCC(=O)NC2CN(c3ccccn3)C2)cc1,326.1863,[M+H]+,60.0,val,CC(C)c1ccc(OCC(=O)NC2CN(c3ccccn3)C2)cc1 +480438,CC(C)c1ccc(OCC(=O)NC2CN(c3ccccn3)C2)cc1,326.1863,[M+H]+,45.0,val,CC(C)c1ccc(OCC(=O)NC2CN(c3ccccn3)C2)cc1 +480439,CC(C)c1ccc(OCC(=O)NC2CN(c3ccccn3)C2)cc1,326.1863,[M+H]+,20.0,val,CC(C)c1ccc(OCC(=O)NC2CN(c3ccccn3)C2)cc1 +480440,CC(C)n1cccc1CNC(=O)COc1cccc2c1ccn2C,326.1863,[M+H]+,20.0,val,CC(C)n1cccc1CNC(=O)COc1cccc2c1ccn2C +480441,CC(C)n1cccc1CNC(=O)COc1cccc2c1ccn2C,326.1863,[M+H]+,20.0,val,CC(C)n1cccc1CNC(=O)COc1cccc2c1ccn2C +480442,CC(C)n1cccc1CNC(=O)COc1cccc2c1ccn2C,326.1863,[M+H]+,60.0,val,CC(C)n1cccc1CNC(=O)COc1cccc2c1ccn2C +480443,CC(C)n1cccc1CNC(=O)COc1cccc2c1ccn2C,326.1863,[M+H]+,15.0,val,CC(C)n1cccc1CNC(=O)COc1cccc2c1ccn2C +480444,CC(C)n1cccc1CNC(=O)COc1cccc2c1ccn2C,326.1863,[M+H]+,20.0,val,CC(C)n1cccc1CNC(=O)COc1cccc2c1ccn2C +480445,O=C(Cn1cnc2c(c1=O)CCCC2)NCCCc1ccccc1,326.1863,[M+H]+,20.0,val,O=C(Cn1cnc2c(c1=O)CCCC2)NCCCc1ccccc1 +480446,O=C(Cn1cnc2c(c1=O)CCCC2)NCCCc1ccccc1,326.1863,[M+H]+,20.0,val,O=C(Cn1cnc2c(c1=O)CCCC2)NCCCc1ccccc1 +480447,O=C(Cn1cnc2c(c1=O)CCCC2)NCCCc1ccccc1,326.1863,[M+H]+,45.0,val,O=C(Cn1cnc2c(c1=O)CCCC2)NCCCc1ccccc1 +480448,O=C(Cn1cnc2c(c1=O)CCCC2)NCCCc1ccccc1,326.1863,[M+H]+,60.0,val,O=C(Cn1cnc2c(c1=O)CCCC2)NCCCc1ccccc1 +480449,O=C(Cn1cnc2c(c1=O)CCCC2)NCCCc1ccccc1,326.1863,[M+H]+,20.0,val,O=C(Cn1cnc2c(c1=O)CCCC2)NCCCc1ccccc1 +480450,O=C(Cn1cnc2c(c1=O)CCCC2)NCCCc1ccccc1,326.1863,[M+H]+,20.0,val,O=C(Cn1cnc2c(c1=O)CCCC2)NCCCc1ccccc1 +480451,O=C(Cn1cnc2c(c1=O)CCCC2)NCCCc1ccccc1,326.1863,[M+H]+,45.0,val,O=C(Cn1cnc2c(c1=O)CCCC2)NCCCc1ccccc1 +480452,O=C(Cn1cnc2c(c1=O)CCCC2)NCCCc1ccccc1,326.1863,[M+H]+,60.0,val,O=C(Cn1cnc2c(c1=O)CCCC2)NCCCc1ccccc1 +480453,CCC(C(=O)NCCn1cnc(C2CC2)cc1=O)c1ccccc1,326.1863,[M+H]+,20.0,val,CCC(C(=O)NCCn1cnc(C2CC2)cc1=O)c1ccccc1 +480454,CCC(C(=O)NCCn1cnc(C2CC2)cc1=O)c1ccccc1,326.1863,[M+H]+,20.0,val,CCC(C(=O)NCCn1cnc(C2CC2)cc1=O)c1ccccc1 +480455,CCC(C(=O)NCCn1cnc(C2CC2)cc1=O)c1ccccc1,326.1863,[M+H]+,60.0,val,CCC(C(=O)NCCn1cnc(C2CC2)cc1=O)c1ccccc1 +480456,CCC(C(=O)NCCn1cnc(C2CC2)cc1=O)c1ccccc1,326.1863,[M+H]+,30.0,val,CCC(C(=O)NCCn1cnc(C2CC2)cc1=O)c1ccccc1 +480457,CCC(C(=O)NCCn1cnc(C2CC2)cc1=O)c1ccccc1,326.1863,[M+H]+,20.0,val,CCC(C(=O)NCCn1cnc(C2CC2)cc1=O)c1ccccc1 +480458,CCC(C(=O)NCCn1cnc(C2CC2)cc1=O)c1ccccc1,326.1863,[M+H]+,30.0,val,CCC(C(=O)NCCn1cnc(C2CC2)cc1=O)c1ccccc1 +480459,CCC(C(=O)NCCn1cnc(C2CC2)cc1=O)c1ccccc1,326.1863,[M+H]+,20.0,val,CCC(C(=O)NCCn1cnc(C2CC2)cc1=O)c1ccccc1 +480460,CCC(C(=O)NCCn1cnc(C2CC2)cc1=O)c1ccccc1,326.1863,[M+H]+,60.0,val,CCC(C(=O)NCCn1cnc(C2CC2)cc1=O)c1ccccc1 +480461,CC(C)(C)c1ccc(C(=O)NCCNC(=O)c2ccccn2)cc1,326.1863,[M+H]+,20.0,val,CC(C)(C)c1ccc(C(=O)NCCNC(=O)c2ccccn2)cc1 +480462,CC(C)(C)c1ccc(C(=O)NCCNC(=O)c2ccccn2)cc1,326.1863,[M+H]+,20.0,val,CC(C)(C)c1ccc(C(=O)NCCNC(=O)c2ccccn2)cc1 +480463,CC(C)(C)c1ccc(C(=O)NCCNC(=O)c2ccccn2)cc1,326.1863,[M+H]+,60.0,val,CC(C)(C)c1ccc(C(=O)NCCNC(=O)c2ccccn2)cc1 +480464,CC(C)(C)c1ccc(C(=O)NCCNC(=O)c2ccccn2)cc1,326.1863,[M+H]+,30.0,val,CC(C)(C)c1ccc(C(=O)NCCNC(=O)c2ccccn2)cc1 +480465,CC(C)(C)c1ccc(C(=O)NCCNC(=O)c2ccccn2)cc1,326.1863,[M+H]+,20.0,val,CC(C)(C)c1ccc(C(=O)NCCNC(=O)c2ccccn2)cc1 +480466,CC(C)(C)c1ccc(C(=O)NCCNC(=O)c2ccccn2)cc1,326.1863,[M+H]+,30.0,val,CC(C)(C)c1ccc(C(=O)NCCNC(=O)c2ccccn2)cc1 +480467,CC(C)(C)c1ccc(C(=O)NCCNC(=O)c2ccccn2)cc1,326.1863,[M+H]+,60.0,val,CC(C)(C)c1ccc(C(=O)NCCNC(=O)c2ccccn2)cc1 +480468,CC(C)(C)c1ccc(C(=O)NCCNC(=O)c2ccccn2)cc1,326.1863,[M+H]+,20.0,val,CC(C)(C)c1ccc(C(=O)NCCNC(=O)c2ccccn2)cc1 +480469,CCOc1ncccc1C(=O)N1CCN(Cc2ccccc2)CC1,326.1863,[M+H]+,20.0,val,CCOc1ncccc1C(=O)N1CCN(Cc2ccccc2)CC1 +480470,CCOc1ncccc1C(=O)N1CCN(Cc2ccccc2)CC1,326.1863,[M+H]+,20.0,val,CCOc1ncccc1C(=O)N1CCN(Cc2ccccc2)CC1 +480471,CCOc1ncccc1C(=O)N1CCN(Cc2ccccc2)CC1,326.1863,[M+H]+,60.0,val,CCOc1ncccc1C(=O)N1CCN(Cc2ccccc2)CC1 +480472,CCOc1ncccc1C(=O)N1CCN(Cc2ccccc2)CC1,326.1863,[M+H]+,30.0,val,CCOc1ncccc1C(=O)N1CCN(Cc2ccccc2)CC1 +480473,CCOc1ncccc1C(=O)N1CCN(Cc2ccccc2)CC1,326.1863,[M+H]+,20.0,val,CCOc1ncccc1C(=O)N1CCN(Cc2ccccc2)CC1 +480474,CCOc1ncccc1C(=O)N1CCN(Cc2ccccc2)CC1,326.1863,[M+H]+,60.0,val,CCOc1ncccc1C(=O)N1CCN(Cc2ccccc2)CC1 +480475,CCOc1ncccc1C(=O)N1CCN(Cc2ccccc2)CC1,326.1863,[M+H]+,30.0,val,CCOc1ncccc1C(=O)N1CCN(Cc2ccccc2)CC1 +480476,CCOc1ncccc1C(=O)N1CCN(Cc2ccccc2)CC1,326.1863,[M+H]+,20.0,val,CCOc1ncccc1C(=O)N1CCN(Cc2ccccc2)CC1 +480477,CCCN(CCC)C(=O)c1ccc(NC(=O)c2ccncc2)cc1,326.1863,[M+H]+,20.0,val,CCCN(CCC)C(=O)c1ccc(NC(=O)c2ccncc2)cc1 +480478,CCCN(CCC)C(=O)c1ccc(NC(=O)c2ccncc2)cc1,326.1863,[M+H]+,20.0,val,CCCN(CCC)C(=O)c1ccc(NC(=O)c2ccncc2)cc1 +480479,CCCN(CCC)C(=O)c1ccc(NC(=O)c2ccncc2)cc1,326.1863,[M+H]+,60.0,val,CCCN(CCC)C(=O)c1ccc(NC(=O)c2ccncc2)cc1 +480480,CCCN(CCC)C(=O)c1ccc(NC(=O)c2ccncc2)cc1,326.1863,[M+H]+,30.0,val,CCCN(CCC)C(=O)c1ccc(NC(=O)c2ccncc2)cc1 +480481,CCCN(CCC)C(=O)c1ccc(NC(=O)c2ccncc2)cc1,326.1863,[M+H]+,20.0,val,CCCN(CCC)C(=O)c1ccc(NC(=O)c2ccncc2)cc1 +480482,CCCN(CCC)C(=O)c1ccc(NC(=O)c2ccncc2)cc1,326.1863,[M+H]+,30.0,val,CCCN(CCC)C(=O)c1ccc(NC(=O)c2ccncc2)cc1 +480483,CCCN(CCC)C(=O)c1ccc(NC(=O)c2ccncc2)cc1,326.1863,[M+H]+,60.0,val,CCCN(CCC)C(=O)c1ccc(NC(=O)c2ccncc2)cc1 +480484,CCCN(CCC)C(=O)c1ccc(NC(=O)c2ccncc2)cc1,326.1863,[M+H]+,20.0,val,CCCN(CCC)C(=O)c1ccc(NC(=O)c2ccncc2)cc1 +480485,O=C(C1CCOCC1)N1CC(n2c(C3CC3)nc3ccccc32)C1,326.1863,[M+H]+,20.0,val,O=C(C1CCOCC1)N1CC(n2c(C3CC3)nc3ccccc32)C1 +480486,O=C(C1CCOCC1)N1CC(n2c(C3CC3)nc3ccccc32)C1,326.1863,[M+H]+,20.0,val,O=C(C1CCOCC1)N1CC(n2c(C3CC3)nc3ccccc32)C1 +480487,O=C(C1CCOCC1)N1CC(n2c(C3CC3)nc3ccccc32)C1,326.1863,[M+H]+,45.0,val,O=C(C1CCOCC1)N1CC(n2c(C3CC3)nc3ccccc32)C1 +480488,O=C(C1CCOCC1)N1CC(n2c(C3CC3)nc3ccccc32)C1,326.1863,[M+H]+,60.0,val,O=C(C1CCOCC1)N1CC(n2c(C3CC3)nc3ccccc32)C1 +480489,O=C(C1CCOCC1)N1CC(n2c(C3CC3)nc3ccccc32)C1,326.1863,[M+H]+,20.0,val,O=C(C1CCOCC1)N1CC(n2c(C3CC3)nc3ccccc32)C1 +480490,O=C(C1CCOCC1)N1CC(n2c(C3CC3)nc3ccccc32)C1,326.1863,[M+H]+,20.0,val,O=C(C1CCOCC1)N1CC(n2c(C3CC3)nc3ccccc32)C1 +480491,O=C(C1CCOCC1)N1CC(n2c(C3CC3)nc3ccccc32)C1,326.1863,[M+H]+,45.0,val,O=C(C1CCOCC1)N1CC(n2c(C3CC3)nc3ccccc32)C1 +480492,O=C(C1CCOCC1)N1CC(n2c(C3CC3)nc3ccccc32)C1,326.1863,[M+H]+,60.0,val,O=C(C1CCOCC1)N1CC(n2c(C3CC3)nc3ccccc32)C1 +480493,COc1cc2c(cc1OC)CN(c1ncnc3c1CCCC3)CC2,326.1863,[M+H]+,20.0,val,COc1cc2c(cc1OC)CN(c1ncnc3c1CCCC3)CC2 +480494,COc1cc2c(cc1OC)CN(c1ncnc3c1CCCC3)CC2,326.1863,[M+H]+,20.0,val,COc1cc2c(cc1OC)CN(c1ncnc3c1CCCC3)CC2 +480495,COc1cc2c(cc1OC)CN(c1ncnc3c1CCCC3)CC2,326.1863,[M+H]+,15.0,val,COc1cc2c(cc1OC)CN(c1ncnc3c1CCCC3)CC2 +480496,COc1cc2c(cc1OC)CN(c1ncnc3c1CCCC3)CC2,326.1863,[M+H]+,60.0,val,COc1cc2c(cc1OC)CN(c1ncnc3c1CCCC3)CC2 +480497,COc1cc2c(cc1OC)CN(c1ncnc3c1CCCC3)CC2,326.1863,[M+H]+,30.0,val,COc1cc2c(cc1OC)CN(c1ncnc3c1CCCC3)CC2 +480498,COc1cc2c(cc1OC)CN(c1ncnc3c1CCCC3)CC2,326.1863,[M+H]+,20.0,val,COc1cc2c(cc1OC)CN(c1ncnc3c1CCCC3)CC2 +480499,COc1cc2c(cc1OC)CN(c1ncnc3c1CCCC3)CC2,326.1863,[M+H]+,45.0,val,COc1cc2c(cc1OC)CN(c1ncnc3c1CCCC3)CC2 +480500,COc1cc2c(cc1OC)CN(c1ncnc3c1CCCC3)CC2,326.1863,[M+H]+,60.0,val,COc1cc2c(cc1OC)CN(c1ncnc3c1CCCC3)CC2 +480501,COc1cc2c(cc1OC)CN(c1ncnc3c1CCCC3)CC2,326.1863,[M+H]+,20.0,val,COc1cc2c(cc1OC)CN(c1ncnc3c1CCCC3)CC2 +480502,O=C(C1CCCC1)N1CCC(c2noc(-c3ccccc3)n2)CC1,326.1863,[M+H]+,20.0,val,O=C(C1CCCC1)N1CCC(c2noc(-c3ccccc3)n2)CC1 +480503,O=C(C1CCCC1)N1CCC(c2noc(-c3ccccc3)n2)CC1,326.1863,[M+H]+,20.0,val,O=C(C1CCCC1)N1CCC(c2noc(-c3ccccc3)n2)CC1 +480504,O=C(C1CCCC1)N1CCC(c2noc(-c3ccccc3)n2)CC1,326.1863,[M+H]+,60.0,val,O=C(C1CCCC1)N1CCC(c2noc(-c3ccccc3)n2)CC1 +480505,O=C(C1CCCC1)N1CCC(c2noc(-c3ccccc3)n2)CC1,326.1863,[M+H]+,30.0,val,O=C(C1CCCC1)N1CCC(c2noc(-c3ccccc3)n2)CC1 +480506,O=C(C1CCCC1)N1CCC(c2noc(-c3ccccc3)n2)CC1,326.1863,[M+H]+,20.0,val,O=C(C1CCCC1)N1CCC(c2noc(-c3ccccc3)n2)CC1 +480507,O=C(C1CCCC1)N1CCC(c2noc(-c3ccccc3)n2)CC1,326.1863,[M+H]+,30.0,val,O=C(C1CCCC1)N1CCC(c2noc(-c3ccccc3)n2)CC1 +480508,O=C(C1CCCC1)N1CCC(c2noc(-c3ccccc3)n2)CC1,326.1863,[M+H]+,20.0,val,O=C(C1CCCC1)N1CCC(c2noc(-c3ccccc3)n2)CC1 +480509,O=C(C1CCCC1)N1CCC(c2noc(-c3ccccc3)n2)CC1,326.1863,[M+H]+,60.0,val,O=C(C1CCCC1)N1CCC(c2noc(-c3ccccc3)n2)CC1 +480510,CC(Oc1ccccc1)C(=O)N1C2CCC1CC(n1cccn1)C2,326.1863,[M+H]+,20.0,val,CC(Oc1ccccc1)C(=O)N1C2CCC1CC(n1cccn1)C2 +480511,CC(Oc1ccccc1)C(=O)N1C2CCC1CC(n1cccn1)C2,326.1863,[M+H]+,20.0,val,CC(Oc1ccccc1)C(=O)N1C2CCC1CC(n1cccn1)C2 +480512,CC(Oc1ccccc1)C(=O)N1C2CCC1CC(n1cccn1)C2,326.1863,[M+H]+,60.0,val,CC(Oc1ccccc1)C(=O)N1C2CCC1CC(n1cccn1)C2 +480513,CC(Oc1ccccc1)C(=O)N1C2CCC1CC(n1cccn1)C2,326.1863,[M+H]+,30.0,val,CC(Oc1ccccc1)C(=O)N1C2CCC1CC(n1cccn1)C2 +480514,CC(Oc1ccccc1)C(=O)N1C2CCC1CC(n1cccn1)C2,326.1863,[M+H]+,20.0,val,CC(Oc1ccccc1)C(=O)N1C2CCC1CC(n1cccn1)C2 +480515,CC(Oc1ccccc1)C(=O)N1C2CCC1CC(n1cccn1)C2,326.1863,[M+H]+,30.0,val,CC(Oc1ccccc1)C(=O)N1C2CCC1CC(n1cccn1)C2 +480516,CC(Oc1ccccc1)C(=O)N1C2CCC1CC(n1cccn1)C2,326.1863,[M+H]+,60.0,val,CC(Oc1ccccc1)C(=O)N1C2CCC1CC(n1cccn1)C2 +480517,CC(Oc1ccccc1)C(=O)N1C2CCC1CC(n1cccn1)C2,326.1863,[M+H]+,20.0,val,CC(Oc1ccccc1)C(=O)N1C2CCC1CC(n1cccn1)C2 +480518,O=C(NCc1ccccc1)c1ccc(=O)n(CCN2CCCC2)c1,326.1863,[M+H]+,20.0,val,O=C(NCc1ccccc1)c1ccc(=O)n(CCN2CCCC2)c1 +480519,O=C(NCc1ccccc1)c1ccc(=O)n(CCN2CCCC2)c1,326.1863,[M+H]+,20.0,val,O=C(NCc1ccccc1)c1ccc(=O)n(CCN2CCCC2)c1 +480520,O=C(NCc1ccccc1)c1ccc(=O)n(CCN2CCCC2)c1,326.1863,[M+H]+,60.0,val,O=C(NCc1ccccc1)c1ccc(=O)n(CCN2CCCC2)c1 +480521,O=C(NCc1ccccc1)c1ccc(=O)n(CCN2CCCC2)c1,326.1863,[M+H]+,30.0,val,O=C(NCc1ccccc1)c1ccc(=O)n(CCN2CCCC2)c1 +480522,O=C(NCc1ccccc1)c1ccc(=O)n(CCN2CCCC2)c1,326.1863,[M+H]+,20.0,val,O=C(NCc1ccccc1)c1ccc(=O)n(CCN2CCCC2)c1 +480523,O=C(NCc1ccccc1)c1ccc(=O)n(CCN2CCCC2)c1,326.1863,[M+H]+,30.0,val,O=C(NCc1ccccc1)c1ccc(=O)n(CCN2CCCC2)c1 +480524,O=C(NCc1ccccc1)c1ccc(=O)n(CCN2CCCC2)c1,326.1863,[M+H]+,20.0,val,O=C(NCc1ccccc1)c1ccc(=O)n(CCN2CCCC2)c1 +480525,O=C(NCc1ccccc1)c1ccc(=O)n(CCN2CCCC2)c1,326.1863,[M+H]+,60.0,val,O=C(NCc1ccccc1)c1ccc(=O)n(CCN2CCCC2)c1 +480526,Cc1cc(OCC2CCN(C(=O)Cc3cccnc3)CC2)ccn1,326.1863,[M+H]+,20.0,val,Cc1cc(OCC2CCN(C(=O)Cc3cccnc3)CC2)ccn1 +480527,Cc1cc(OCC2CCN(C(=O)Cc3cccnc3)CC2)ccn1,326.1863,[M+H]+,20.0,val,Cc1cc(OCC2CCN(C(=O)Cc3cccnc3)CC2)ccn1 +480528,Cc1cc(OCC2CCN(C(=O)Cc3cccnc3)CC2)ccn1,326.1863,[M+H]+,60.0,val,Cc1cc(OCC2CCN(C(=O)Cc3cccnc3)CC2)ccn1 +480529,Cc1cc(OCC2CCN(C(=O)Cc3cccnc3)CC2)ccn1,326.1863,[M+H]+,30.0,val,Cc1cc(OCC2CCN(C(=O)Cc3cccnc3)CC2)ccn1 +480530,Cc1cc(OCC2CCN(C(=O)Cc3cccnc3)CC2)ccn1,326.1863,[M+H]+,20.0,val,Cc1cc(OCC2CCN(C(=O)Cc3cccnc3)CC2)ccn1 +480531,Cc1cc(OCC2CCN(C(=O)Cc3cccnc3)CC2)ccn1,326.1863,[M+H]+,60.0,val,Cc1cc(OCC2CCN(C(=O)Cc3cccnc3)CC2)ccn1 +480532,Cc1cc(OCC2CCN(C(=O)Cc3cccnc3)CC2)ccn1,326.1863,[M+H]+,20.0,val,Cc1cc(OCC2CCN(C(=O)Cc3cccnc3)CC2)ccn1 +480533,Cc1cc(OCC2CCN(C(=O)Cc3cccnc3)CC2)ccn1,326.1863,[M+H]+,30.0,val,Cc1cc(OCC2CCN(C(=O)Cc3cccnc3)CC2)ccn1 +480534,COc1cccc(-c2cn3c(n2)N(C(=O)C2CCCC2)CCC3)c1,326.1863,[M+H]+,20.0,val,COc1cccc(-c2cn3c(n2)N(C(=O)C2CCCC2)CCC3)c1 +480535,COc1cccc(-c2cn3c(n2)N(C(=O)C2CCCC2)CCC3)c1,326.1863,[M+H]+,20.0,val,COc1cccc(-c2cn3c(n2)N(C(=O)C2CCCC2)CCC3)c1 +480536,COc1cccc(-c2cn3c(n2)N(C(=O)C2CCCC2)CCC3)c1,326.1863,[M+H]+,45.0,val,COc1cccc(-c2cn3c(n2)N(C(=O)C2CCCC2)CCC3)c1 +480537,COc1cccc(-c2cn3c(n2)N(C(=O)C2CCCC2)CCC3)c1,326.1863,[M+H]+,60.0,val,COc1cccc(-c2cn3c(n2)N(C(=O)C2CCCC2)CCC3)c1 +480538,COc1cccc(-c2cn3c(n2)N(C(=O)C2CCCC2)CCC3)c1,326.1863,[M+H]+,20.0,val,COc1cccc(-c2cn3c(n2)N(C(=O)C2CCCC2)CCC3)c1 +480539,COc1cccc(-c2cn3c(n2)N(C(=O)C2CCCC2)CCC3)c1,326.1863,[M+H]+,45.0,val,COc1cccc(-c2cn3c(n2)N(C(=O)C2CCCC2)CCC3)c1 +480540,COc1cccc(-c2cn3c(n2)N(C(=O)C2CCCC2)CCC3)c1,326.1863,[M+H]+,60.0,val,COc1cccc(-c2cn3c(n2)N(C(=O)C2CCCC2)CCC3)c1 +480541,COc1cccc(-c2cn3c(n2)N(C(=O)C2CCCC2)CCC3)c1,326.1863,[M+H]+,20.0,val,COc1cccc(-c2cn3c(n2)N(C(=O)C2CCCC2)CCC3)c1 +480542,O=C(NCCN1CCOCC1)N(c1ccccc1)c1ccccc1,326.1863,[M+H]+,20.0,val,O=C(NCCN1CCOCC1)N(c1ccccc1)c1ccccc1 +480543,O=C(NCCN1CCOCC1)N(c1ccccc1)c1ccccc1,326.1863,[M+H]+,20.0,val,O=C(NCCN1CCOCC1)N(c1ccccc1)c1ccccc1 +480544,O=C(NCCN1CCOCC1)N(c1ccccc1)c1ccccc1,326.1863,[M+H]+,60.0,val,O=C(NCCN1CCOCC1)N(c1ccccc1)c1ccccc1 +480545,O=C(NCCN1CCOCC1)N(c1ccccc1)c1ccccc1,326.1863,[M+H]+,30.0,val,O=C(NCCN1CCOCC1)N(c1ccccc1)c1ccccc1 +480546,O=C(NCCN1CCOCC1)N(c1ccccc1)c1ccccc1,326.1863,[M+H]+,20.0,val,O=C(NCCN1CCOCC1)N(c1ccccc1)c1ccccc1 +480547,O=C(NCCN1CCOCC1)N(c1ccccc1)c1ccccc1,326.1863,[M+H]+,20.0,val,O=C(NCCN1CCOCC1)N(c1ccccc1)c1ccccc1 +480548,O=C(NCCN1CCOCC1)N(c1ccccc1)c1ccccc1,326.1863,[M+H]+,60.0,val,O=C(NCCN1CCOCC1)N(c1ccccc1)c1ccccc1 +480549,O=C(NCCN1CCOCC1)N(c1ccccc1)c1ccccc1,326.1863,[M+H]+,30.0,val,O=C(NCCN1CCOCC1)N(c1ccccc1)c1ccccc1 +480550,Cc1cc(C)nc(OC2CCCN(C(=O)c3ccccc3C)C2)n1,326.1863,[M+H]+,20.0,val,Cc1cc(C)nc(OC2CCCN(C(=O)c3ccccc3C)C2)n1 +480551,Cc1cc(C)nc(OC2CCCN(C(=O)c3ccccc3C)C2)n1,326.1863,[M+H]+,20.0,val,Cc1cc(C)nc(OC2CCCN(C(=O)c3ccccc3C)C2)n1 +480552,Cc1cc(C)nc(OC2CCCN(C(=O)c3ccccc3C)C2)n1,326.1863,[M+H]+,60.0,val,Cc1cc(C)nc(OC2CCCN(C(=O)c3ccccc3C)C2)n1 +480553,Cc1cc(C)nc(OC2CCCN(C(=O)c3ccccc3C)C2)n1,326.1863,[M+H]+,15.0,val,Cc1cc(C)nc(OC2CCCN(C(=O)c3ccccc3C)C2)n1 +480554,Cc1cc(C)nc(OC2CCCN(C(=O)c3ccccc3C)C2)n1,326.1863,[M+H]+,20.0,val,Cc1cc(C)nc(OC2CCCN(C(=O)c3ccccc3C)C2)n1 +480555,Cc1cc(C)nc(OC2CCCN(C(=O)c3ccccc3C)C2)n1,326.1863,[M+H]+,60.0,val,Cc1cc(C)nc(OC2CCCN(C(=O)c3ccccc3C)C2)n1 +480556,Cc1cc(C)nc(OC2CCCN(C(=O)c3ccccc3C)C2)n1,326.1863,[M+H]+,15.0,val,Cc1cc(C)nc(OC2CCCN(C(=O)c3ccccc3C)C2)n1 +480557,Cc1cc(C)nc(OC2CCCN(C(=O)c3ccccc3C)C2)n1,326.1863,[M+H]+,20.0,val,Cc1cc(C)nc(OC2CCCN(C(=O)c3ccccc3C)C2)n1 +480558,CC1=NNC2=[N+](C1C)C1C(=O)N(Cc3c(C)ccc(C)c3)C(=O)N(C)C1=N2,367.1877,[M]+,20.0,val,CC1=NNC2=[N+](C1C)C1C(=O)N(Cc3cc(C)ccc3C)C(=O)N(C)C1=N2 +480559,CC1=NNC2=[N+](C1C)C1C(=O)N(Cc3c(C)ccc(C)c3)C(=O)N(C)C1=N2,367.1877,[M]+,20.0,val,CC1=NNC2=[N+](C1C)C1C(=O)N(Cc3cc(C)ccc3C)C(=O)N(C)C1=N2 +480560,CC1=NNC2=[N+](C1C)C1C(=O)N(Cc3c(C)ccc(C)c3)C(=O)N(C)C1=N2,367.1877,[M]+,60.0,val,CC1=NNC2=[N+](C1C)C1C(=O)N(Cc3cc(C)ccc3C)C(=O)N(C)C1=N2 +480561,CC1=NNC2=[N+](C1C)C1C(=O)N(Cc3c(C)ccc(C)c3)C(=O)N(C)C1=N2,367.1877,[M]+,30.0,val,CC1=NNC2=[N+](C1C)C1C(=O)N(Cc3cc(C)ccc3C)C(=O)N(C)C1=N2 +480562,CC1=NNC2=[N+](C1C)C1C(=O)N(Cc3c(C)ccc(C)c3)C(=O)N(C)C1=N2,367.1877,[M]+,20.0,val,CC1=NNC2=[N+](C1C)C1C(=O)N(Cc3cc(C)ccc3C)C(=O)N(C)C1=N2 +480563,CC(C)Oc1c(C(=O)NC(c2nc(C3CC3)no2)C(C)C)cc(Cl)cc1,378.15789,[M+H]+,20.0,val,CC(C)Oc1ccc(Cl)cc1C(=O)NC(c1nc(C2CC2)no1)C(C)C +480564,CC(C)Oc1c(C(=O)NC(c2nc(C3CC3)no2)C(C)C)cc(Cl)cc1,378.15789,[M+H]+,20.0,val,CC(C)Oc1ccc(Cl)cc1C(=O)NC(c1nc(C2CC2)no1)C(C)C +480565,CC(C)Oc1c(C(=O)NC(c2nc(C3CC3)no2)C(C)C)cc(Cl)cc1,378.15789,[M+H]+,60.0,val,CC(C)Oc1ccc(Cl)cc1C(=O)NC(c1nc(C2CC2)no1)C(C)C +480566,CC(C)Oc1c(C(=O)NC(c2nc(C3CC3)no2)C(C)C)cc(Cl)cc1,378.15789,[M+H]+,15.0,val,CC(C)Oc1ccc(Cl)cc1C(=O)NC(c1nc(C2CC2)no1)C(C)C +480567,CC(C)Oc1c(C(=O)NC(c2nc(C3CC3)no2)C(C)C)cc(Cl)cc1,378.15789,[M+H]+,20.0,val,CC(C)Oc1ccc(Cl)cc1C(=O)NC(c1nc(C2CC2)no1)C(C)C +480568,CC(C)Oc1c(C(=O)NC(c2nc(C3CC3)no2)C(C)C)cc(Cl)cc1,378.15789,[M+H]+,60.0,val,CC(C)Oc1ccc(Cl)cc1C(=O)NC(c1nc(C2CC2)no1)C(C)C +480569,CC(C)Oc1c(C(=O)NC(c2nc(C3CC3)no2)C(C)C)cc(Cl)cc1,378.15789,[M+H]+,15.0,val,CC(C)Oc1ccc(Cl)cc1C(=O)NC(c1nc(C2CC2)no1)C(C)C +480570,CC(C)Oc1c(C(=O)NC(c2nc(C3CC3)no2)C(C)C)cc(Cl)cc1,378.15789,[M+H]+,20.0,val,CC(C)Oc1ccc(Cl)cc1C(=O)NC(c1nc(C2CC2)no1)C(C)C +480571,CC(C)OC(=O)NC1CCN(Cc2cc(Cl)c3cccnc3c2O)CC1,378.15789,[M+H]+,20.0,val,CC(C)OC(=O)NC1CCN(Cc2cc(Cl)c3cccnc3c2O)CC1 +480572,CC(C)OC(=O)NC1CCN(Cc2cc(Cl)c3cccnc3c2O)CC1,378.15789,[M+H]+,20.0,val,CC(C)OC(=O)NC1CCN(Cc2cc(Cl)c3cccnc3c2O)CC1 +480573,CC(C)OC(=O)NC1CCN(Cc2cc(Cl)c3cccnc3c2O)CC1,378.15789,[M+H]+,60.0,val,CC(C)OC(=O)NC1CCN(Cc2cc(Cl)c3cccnc3c2O)CC1 +480574,CC(C)OC(=O)NC1CCN(Cc2cc(Cl)c3cccnc3c2O)CC1,378.15789,[M+H]+,30.0,val,CC(C)OC(=O)NC1CCN(Cc2cc(Cl)c3cccnc3c2O)CC1 +480575,CC(C)OC(=O)NC1CCN(Cc2cc(Cl)c3cccnc3c2O)CC1,378.15789,[M+H]+,20.0,val,CC(C)OC(=O)NC1CCN(Cc2cc(Cl)c3cccnc3c2O)CC1 +480576,CC(C)OC(=O)NC1CCN(Cc2cc(Cl)c3cccnc3c2O)CC1,378.15789,[M+H]+,60.0,val,CC(C)OC(=O)NC1CCN(Cc2cc(Cl)c3cccnc3c2O)CC1 +480577,CC(C)OC(=O)NC1CCN(Cc2cc(Cl)c3cccnc3c2O)CC1,378.15789,[M+H]+,30.0,val,CC(C)OC(=O)NC1CCN(Cc2cc(Cl)c3cccnc3c2O)CC1 +480578,CC(C)OC(=O)NC1CCN(Cc2cc(Cl)c3cccnc3c2O)CC1,378.15789,[M+H]+,20.0,val,CC(C)OC(=O)NC1CCN(Cc2cc(Cl)c3cccnc3c2O)CC1 +480579,Cc1c2c(N)c(C(=O)NC3CC3)sc2nc(OCC(=O)N2CCN(C)CC2)c1Cl,438.13611,[M+H]+,20.0,val,Cc1c(Cl)c(OCC(=O)N2CCN(C)CC2)nc2sc(C(=O)NC3CC3)c(N)c12 +480580,Cc1c2c(N)c(C(=O)NC3CC3)sc2nc(OCC(=O)N2CCN(C)CC2)c1Cl,438.13611,[M+H]+,20.0,val,Cc1c(Cl)c(OCC(=O)N2CCN(C)CC2)nc2sc(C(=O)NC3CC3)c(N)c12 +480581,Cc1c2c(N)c(C(=O)NC3CC3)sc2nc(OCC(=O)N2CCN(C)CC2)c1Cl,438.13611,[M+H]+,60.0,val,Cc1c(Cl)c(OCC(=O)N2CCN(C)CC2)nc2sc(C(=O)NC3CC3)c(N)c12 +480582,Cc1c2c(N)c(C(=O)NC3CC3)sc2nc(OCC(=O)N2CCN(C)CC2)c1Cl,438.13611,[M+H]+,15.0,val,Cc1c(Cl)c(OCC(=O)N2CCN(C)CC2)nc2sc(C(=O)NC3CC3)c(N)c12 +480583,Cc1c2c(N)c(C(=O)NC3CC3)sc2nc(OCC(=O)N2CCN(C)CC2)c1Cl,438.13611,[M+H]+,20.0,val,Cc1c(Cl)c(OCC(=O)N2CCN(C)CC2)nc2sc(C(=O)NC3CC3)c(N)c12 +480584,Cc1c2c(N)c(C(=O)NC3CC3)sc2nc(OCC(=O)N2CCN(C)CC2)c1Cl,438.13611,[M+H]+,60.0,val,Cc1c(Cl)c(OCC(=O)N2CCN(C)CC2)nc2sc(C(=O)NC3CC3)c(N)c12 +480585,Cc1c2c(N)c(C(=O)NC3CC3)sc2nc(OCC(=O)N2CCN(C)CC2)c1Cl,438.13611,[M+H]+,15.0,val,Cc1c(Cl)c(OCC(=O)N2CCN(C)CC2)nc2sc(C(=O)NC3CC3)c(N)c12 +480586,Cc1c2c(N)c(C(=O)NC3CC3)sc2nc(OCC(=O)N2CCN(C)CC2)c1Cl,438.13611,[M+H]+,20.0,val,Cc1c(Cl)c(OCC(=O)N2CCN(C)CC2)nc2sc(C(=O)NC3CC3)c(N)c12 +480587,O=C(C1CC1c1c(F)cccc1F)N1CCC(N2CCS(=O)(=O)CC2)CC1,399.15485,[M+H]+,20.0,val,O=C(C1CC1c1c(F)cccc1F)N1CCC(N2CCS(=O)(=O)CC2)CC1 +480588,O=C(C1CC1c1c(F)cccc1F)N1CCC(N2CCS(=O)(=O)CC2)CC1,399.15485,[M+H]+,20.0,val,O=C(C1CC1c1c(F)cccc1F)N1CCC(N2CCS(=O)(=O)CC2)CC1 +480589,O=C(C1CC1c1c(F)cccc1F)N1CCC(N2CCS(=O)(=O)CC2)CC1,399.15485,[M+H]+,60.0,val,O=C(C1CC1c1c(F)cccc1F)N1CCC(N2CCS(=O)(=O)CC2)CC1 +480590,O=C(C1CC1c1c(F)cccc1F)N1CCC(N2CCS(=O)(=O)CC2)CC1,399.15485,[M+H]+,30.0,val,O=C(C1CC1c1c(F)cccc1F)N1CCC(N2CCS(=O)(=O)CC2)CC1 +480591,O=C(C1CC1c1c(F)cccc1F)N1CCC(N2CCS(=O)(=O)CC2)CC1,399.15485,[M+H]+,20.0,val,O=C(C1CC1c1c(F)cccc1F)N1CCC(N2CCS(=O)(=O)CC2)CC1 +480592,CCC1(CC)NC(=O)N(CC(=O)N[C@@H]2CCCc3c2cc(F)cc3)C1=O,360.17289,[M-H]-,20.0,val,CCC1(CC)NC(=O)N(CC(=O)N[C@@H]2CCCc3ccc(F)cc32)C1=O +480593,CCC1(CC)NC(=O)N(CC(=O)N[C@@H]2CCCc3c2cc(F)cc3)C1=O,360.17289,[M-H]-,20.0,val,CCC1(CC)NC(=O)N(CC(=O)N[C@@H]2CCCc3ccc(F)cc32)C1=O +480594,CCC1(CC)NC(=O)N(CC(=O)N[C@@H]2CCCc3c2cc(F)cc3)C1=O,360.17289,[M-H]-,60.0,val,CCC1(CC)NC(=O)N(CC(=O)N[C@@H]2CCCc3ccc(F)cc32)C1=O +480595,CCC1(CC)NC(=O)N(CC(=O)N[C@@H]2CCCc3c2cc(F)cc3)C1=O,360.17289,[M-H]-,20.0,val,CCC1(CC)NC(=O)N(CC(=O)N[C@@H]2CCCc3ccc(F)cc32)C1=O +480596,CCC1(CC)NC(=O)N(CC(=O)N[C@@H]2CCCc3c2cc(F)cc3)C1=O,360.17289,[M-H]-,45.0,val,CCC1(CC)NC(=O)N(CC(=O)N[C@@H]2CCCc3ccc(F)cc32)C1=O +480597,CCC1(CC)NC(=O)N(CC(=O)N[C@@H]2CCCc3c2cc(F)cc3)C1=O,360.17289,[M-H]-,60.0,val,CCC1(CC)NC(=O)N(CC(=O)N[C@@H]2CCCc3ccc(F)cc32)C1=O +480598,CCC1(CC)NC(=O)N(CC(=O)N[C@@H]2CCCc3c2cc(F)cc3)C1=O,360.17289,[M-H]-,20.0,val,CCC1(CC)NC(=O)N(CC(=O)N[C@@H]2CCCc3ccc(F)cc32)C1=O +480599,CCC1(CC)NC(=O)N(CC(=O)N[C@@H]2CCCc3c2cc(F)cc3)C1=O,360.17289,[M-H]-,45.0,val,CCC1(CC)NC(=O)N(CC(=O)N[C@@H]2CCCc3ccc(F)cc32)C1=O +480600,CCCc1nc(C(=O)NCC(c2ccc(F)cc2)N2CCOCC2)co1,362.18745,[M+H]+,20.0,val,CCCc1nc(C(=O)NCC(c2ccc(F)cc2)N2CCOCC2)co1 +480601,CCCc1nc(C(=O)NCC(c2ccc(F)cc2)N2CCOCC2)co1,362.18745,[M+H]+,20.0,val,CCCc1nc(C(=O)NCC(c2ccc(F)cc2)N2CCOCC2)co1 +480602,CCCc1nc(C(=O)NCC(c2ccc(F)cc2)N2CCOCC2)co1,362.18745,[M+H]+,60.0,val,CCCc1nc(C(=O)NCC(c2ccc(F)cc2)N2CCOCC2)co1 +480603,CCCc1nc(C(=O)NCC(c2ccc(F)cc2)N2CCOCC2)co1,362.18745,[M+H]+,30.0,val,CCCc1nc(C(=O)NCC(c2ccc(F)cc2)N2CCOCC2)co1 +480604,CCCc1nc(C(=O)NCC(c2ccc(F)cc2)N2CCOCC2)co1,362.18745,[M+H]+,20.0,val,CCCc1nc(C(=O)NCC(c2ccc(F)cc2)N2CCOCC2)co1 +480605,CCCc1nc(C(=O)NCC(c2ccc(F)cc2)N2CCOCC2)co1,362.18745,[M+H]+,60.0,val,CCCc1nc(C(=O)NCC(c2ccc(F)cc2)N2CCOCC2)co1 +480606,CCCc1nc(C(=O)NCC(c2ccc(F)cc2)N2CCOCC2)co1,362.18745,[M+H]+,30.0,val,CCCc1nc(C(=O)NCC(c2ccc(F)cc2)N2CCOCC2)co1 +480607,CCCc1nc(C(=O)NCC(c2ccc(F)cc2)N2CCOCC2)co1,362.18745,[M+H]+,20.0,val,CCCc1nc(C(=O)NCC(c2ccc(F)cc2)N2CCOCC2)co1 +480608,CCC1(CC)NC(=O)N(CC(=O)N[C@@H]2CCCc3c2cc(F)cc3)C1=O,362.18745,[M+H]+,20.0,val,CCC1(CC)NC(=O)N(CC(=O)N[C@@H]2CCCc3ccc(F)cc32)C1=O +480609,CCC1(CC)NC(=O)N(CC(=O)N[C@@H]2CCCc3c2cc(F)cc3)C1=O,362.18745,[M+H]+,20.0,val,CCC1(CC)NC(=O)N(CC(=O)N[C@@H]2CCCc3ccc(F)cc32)C1=O +480610,CCC1(CC)NC(=O)N(CC(=O)N[C@@H]2CCCc3c2cc(F)cc3)C1=O,362.18745,[M+H]+,60.0,val,CCC1(CC)NC(=O)N(CC(=O)N[C@@H]2CCCc3ccc(F)cc32)C1=O +480611,CCC1(CC)NC(=O)N(CC(=O)N[C@@H]2CCCc3c2cc(F)cc3)C1=O,362.18745,[M+H]+,15.0,val,CCC1(CC)NC(=O)N(CC(=O)N[C@@H]2CCCc3ccc(F)cc32)C1=O +480612,CCC1(CC)NC(=O)N(CC(=O)N[C@@H]2CCCc3c2cc(F)cc3)C1=O,362.18745,[M+H]+,20.0,val,CCC1(CC)NC(=O)N(CC(=O)N[C@@H]2CCCc3ccc(F)cc32)C1=O +480613,CC(NC(=O)C1CCCC1CN)c1cccc2ccccc12,297.19614,[M+H]+,20.0,val,CC(NC(=O)C1CCCC1CN)c1cccc2ccccc12 +480614,CC(NC(=O)C1CCCC1CN)c1cccc2ccccc12,297.19614,[M+H]+,20.0,val,CC(NC(=O)C1CCCC1CN)c1cccc2ccccc12 +480615,CC(NC(=O)C1CCCC1CN)c1cccc2ccccc12,297.19614,[M+H]+,60.0,val,CC(NC(=O)C1CCCC1CN)c1cccc2ccccc12 +480616,CC(NC(=O)C1CCCC1CN)c1cccc2ccccc12,297.19614,[M+H]+,30.0,val,CC(NC(=O)C1CCCC1CN)c1cccc2ccccc12 +480617,CC(NC(=O)C1CCCC1CN)c1cccc2ccccc12,297.19614,[M+H]+,20.0,val,CC(NC(=O)C1CCCC1CN)c1cccc2ccccc12 +480618,CC(NC(=O)C1CCCC1CN)c1cccc2ccccc12,297.19614,[M+H]+,60.0,val,CC(NC(=O)C1CCCC1CN)c1cccc2ccccc12 +480619,CC(NC(=O)C1CCCC1CN)c1cccc2ccccc12,297.19614,[M+H]+,30.0,val,CC(NC(=O)C1CCCC1CN)c1cccc2ccccc12 +480620,CC(NC(=O)C1CCCC1CN)c1cccc2ccccc12,297.19614,[M+H]+,20.0,val,CC(NC(=O)C1CCCC1CN)c1cccc2ccccc12 +480621,O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2,297.19614,[M+H]+,20.0,val,O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2 +480622,O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2,297.19614,[M+H]+,20.0,val,O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2 +480623,O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2,297.19614,[M+H]+,60.0,val,O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2 +480624,O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2,297.19614,[M+H]+,20.0,val,O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2 +480625,O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2,297.19614,[M+H]+,60.0,val,O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2 +480626,O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2,297.19614,[M+H]+,20.0,val,O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2 +480627,O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2,297.19614,[M+H]+,20.0,val,O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2 +480628,O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2,297.19614,[M+H]+,20.0,val,O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2 +480629,O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2,297.19614,[M+H]+,60.0,val,O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2 +480630,O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2,297.19614,[M+H]+,20.0,val,O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2 +480631,O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2,297.19614,[M+H]+,45.0,val,O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2 +480632,O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2,297.19614,[M+H]+,60.0,val,O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2 +480633,O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2,297.19614,[M+H]+,20.0,val,O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2 +480634,CCC12CCCN3CCc4c(C31)n(c1ccccc41)C(O)C2,279.18558,[M+H-H2O]+,20.0,val,CCC12CCCN3CCc4c(n(c5ccccc45)C(O)C1)C32 +480635,CCC12CCCN3CCc4c(C31)n(c1ccccc41)C(O)C2,279.18558,[M+H-H2O]+,20.0,val,CCC12CCCN3CCc4c(n(c5ccccc45)C(O)C1)C32 +480636,CCC12CCCN3CCc4c(C31)n(c1ccccc41)C(O)C2,279.18558,[M+H-H2O]+,60.0,val,CCC12CCCN3CCc4c(n(c5ccccc45)C(O)C1)C32 +480637,CCC12CCCN3CCc4c(C31)n(c1ccccc41)C(O)C2,279.18558,[M+H-H2O]+,20.0,val,CCC12CCCN3CCc4c(n(c5ccccc45)C(O)C1)C32 +480638,CCC12CCCN3CCc4c(C31)n(c1ccccc41)C(O)C2,279.18558,[M+H-H2O]+,60.0,val,CCC12CCCN3CCc4c(n(c5ccccc45)C(O)C1)C32 +480639,CCC12CCCN3CCc4c(C31)n(c1ccccc41)C(O)C2,297.19614,[M+H]+,20.0,val,CCC12CCCN3CCc4c(n(c5ccccc45)C(O)C1)C32 +480640,CCC12CCCN3CCc4c(C31)n(c1ccccc41)C(O)C2,297.19614,[M+H]+,20.0,val,CCC12CCCN3CCc4c(n(c5ccccc45)C(O)C1)C32 +480641,CCC12CCCN3CCc4c(C31)n(c1ccccc41)C(O)C2,297.19614,[M+H]+,60.0,val,CCC12CCCN3CCc4c(n(c5ccccc45)C(O)C1)C32 +480642,CCC12CCCN3CCc4c(C31)n(c1ccccc41)C(O)C2,297.19614,[M+H]+,20.0,val,CCC12CCCN3CCc4c(n(c5ccccc45)C(O)C1)C32 +480643,CCC12CCCN3CCc4c(C31)n(c1ccccc41)C(O)C2,297.19614,[M+H]+,45.0,val,CCC12CCCN3CCc4c(n(c5ccccc45)C(O)C1)C32 +480644,CCC12CCCN3CCc4c(C31)n(c1ccccc41)C(O)C2,297.19614,[M+H]+,60.0,val,CCC12CCCN3CCc4c(n(c5ccccc45)C(O)C1)C32 +480645,CCC12CCCN3CCc4c(C31)n(c1ccccc41)C(O)C2,297.19614,[M+H]+,20.0,val,CCC12CCCN3CCc4c(n(c5ccccc45)C(O)C1)C32 +480646,CCC12CCCN3CCc4c(C31)n(c1ccccc41)C(O)C2,297.19614,[M+H]+,45.0,val,CCC12CCCN3CCc4c(n(c5ccccc45)C(O)C1)C32 +480647,CCN(CC)CC(O)Cn1c2ccccc2c2ccccc21,297.19614,[M+H]+,20.0,val,CCN(CC)CC(O)Cn1c2ccccc2c2ccccc21 +480648,CCN(CC)CC(O)Cn1c2ccccc2c2ccccc21,297.19614,[M+H]+,20.0,val,CCN(CC)CC(O)Cn1c2ccccc2c2ccccc21 +480649,CCN(CC)CC(O)Cn1c2ccccc2c2ccccc21,297.19614,[M+H]+,45.0,val,CCN(CC)CC(O)Cn1c2ccccc2c2ccccc21 +480650,CCN(CC)CC(O)Cn1c2ccccc2c2ccccc21,297.19614,[M+H]+,60.0,val,CCN(CC)CC(O)Cn1c2ccccc2c2ccccc21 +480651,CCN(CC)CC(O)Cn1c2ccccc2c2ccccc21,297.19614,[M+H]+,20.0,val,CCN(CC)CC(O)Cn1c2ccccc2c2ccccc21 +480652,CCN(CC)CC(O)Cn1c2ccccc2c2ccccc21,297.19614,[M+H]+,45.0,val,CCN(CC)CC(O)Cn1c2ccccc2c2ccccc21 +480653,CCN(CC)CC(O)Cn1c2ccccc2c2ccccc21,297.19614,[M+H]+,60.0,val,CCN(CC)CC(O)Cn1c2ccccc2c2ccccc21 +480654,CCN(CC)CC(O)Cn1c2ccccc2c2ccccc21,297.19614,[M+H]+,20.0,val,CCN(CC)CC(O)Cn1c2ccccc2c2ccccc21 +480655,CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1nccnc1)B(O)O,383.18961,[M-H]-,20.0,val,CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O +480656,CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1nccnc1)B(O)O,383.18961,[M-H]-,20.0,val,CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O +480657,CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1nccnc1)B(O)O,383.18961,[M-H]-,60.0,val,CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O +480658,CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1nccnc1)B(O)O,383.18961,[M-H]-,15.0,val,CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O +480659,CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1nccnc1)B(O)O,383.18961,[M-H]-,20.0,val,CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O +480660,CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1nccnc1)B(O)O,367.1936,[M+H-H2O]+,20.0,val,CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O +480661,CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1nccnc1)B(O)O,367.1936,[M+H-H2O]+,20.0,val,CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O +480662,CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1nccnc1)B(O)O,367.1936,[M+H-H2O]+,60.0,val,CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O +480663,CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1nccnc1)B(O)O,367.1936,[M+H-H2O]+,30.0,val,CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O +480664,CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1nccnc1)B(O)O,367.1936,[M+H-H2O]+,20.0,val,CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O +480665,CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1nccnc1)B(O)O,383.18961,[M-H]-,20.0,val,CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O +480666,CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1nccnc1)B(O)O,383.18961,[M-H]-,20.0,val,CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O +480667,CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1nccnc1)B(O)O,383.18961,[M-H]-,60.0,val,CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O +480668,CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1nccnc1)B(O)O,383.18961,[M-H]-,15.0,val,CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O +480669,CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1nccnc1)B(O)O,383.18961,[M-H]-,20.0,val,CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O +480670,CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1nccnc1)B(O)O,383.18961,[M-H]-,60.0,val,CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O +480671,CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1nccnc1)B(O)O,383.18961,[M-H]-,15.0,val,CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O +480672,CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1nccnc1)B(O)O,383.18961,[M-H]-,20.0,val,CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O +480673,CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1nccnc1)B(O)O,367.1936,[M+H-H2O]+,20.0,val,CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O +480674,CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1nccnc1)B(O)O,367.1936,[M+H-H2O]+,20.0,val,CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O +480675,CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1nccnc1)B(O)O,367.1936,[M+H-H2O]+,60.0,val,CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O +480676,CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1nccnc1)B(O)O,367.1936,[M+H-H2O]+,30.0,val,CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O +480677,CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1nccnc1)B(O)O,367.1936,[M+H-H2O]+,20.0,val,CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O +480678,CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1nccnc1)B(O)O,367.1936,[M+H-H2O]+,60.0,val,CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O +480679,CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1nccnc1)B(O)O,367.1936,[M+H-H2O]+,30.0,val,CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O +480680,CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1nccnc1)B(O)O,367.1936,[M+H-H2O]+,20.0,val,CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O +480681,O=C(CCc1ccccc1Br)N1CC(N2CC3CCCC3C2)C1,377.1223,[M+H]+,20.0,val,O=C(CCc1ccccc1Br)N1CC(N2CC3CCCC3C2)C1 +480682,O=C(CCc1ccccc1Br)N1CC(N2CC3CCCC3C2)C1,377.1223,[M+H]+,20.0,val,O=C(CCc1ccccc1Br)N1CC(N2CC3CCCC3C2)C1 +480683,O=C(CCc1ccccc1Br)N1CC(N2CC3CCCC3C2)C1,377.1223,[M+H]+,45.0,val,O=C(CCc1ccccc1Br)N1CC(N2CC3CCCC3C2)C1 +480684,O=C(CCc1ccccc1Br)N1CC(N2CC3CCCC3C2)C1,377.1223,[M+H]+,60.0,val,O=C(CCc1ccccc1Br)N1CC(N2CC3CCCC3C2)C1 +480685,O=C(CCc1ccccc1Br)N1CC(N2CC3CCCC3C2)C1,377.1223,[M+H]+,20.0,val,O=C(CCc1ccccc1Br)N1CC(N2CC3CCCC3C2)C1 +480686,O=C(CCc1ccccc1Br)N1CC(N2CC3CCCC3C2)C1,377.1223,[M+H]+,45.0,val,O=C(CCc1ccccc1Br)N1CC(N2CC3CCCC3C2)C1 +480687,O=C(CCc1ccccc1Br)N1CC(N2CC3CCCC3C2)C1,377.1223,[M+H]+,60.0,val,O=C(CCc1ccccc1Br)N1CC(N2CC3CCCC3C2)C1 +480688,O=C(CCc1ccccc1Br)N1CC(N2CC3CCCC3C2)C1,377.1223,[M+H]+,20.0,val,O=C(CCc1ccccc1Br)N1CC(N2CC3CCCC3C2)C1 +480689,CCCOc1cc(OCCC)c(C(=O)NS(=O)(=O)c2c3OCCCn3nc2)cc1,422.13913,[M-H]-,20.0,val,CCCOc1ccc(C(=O)NS(=O)(=O)c2cnn3c2OCCC3)c(OCCC)c1 +480690,CCCOc1cc(OCCC)c(C(=O)NS(=O)(=O)c2c3OCCCn3nc2)cc1,422.13913,[M-H]-,20.0,val,CCCOc1ccc(C(=O)NS(=O)(=O)c2cnn3c2OCCC3)c(OCCC)c1 +480691,CCCOc1cc(OCCC)c(C(=O)NS(=O)(=O)c2c3OCCCn3nc2)cc1,422.13913,[M-H]-,60.0,val,CCCOc1ccc(C(=O)NS(=O)(=O)c2cnn3c2OCCC3)c(OCCC)c1 +480692,CCCOc1cc(OCCC)c(C(=O)NS(=O)(=O)c2c3OCCCn3nc2)cc1,422.13913,[M-H]-,20.0,val,CCCOc1ccc(C(=O)NS(=O)(=O)c2cnn3c2OCCC3)c(OCCC)c1 +480693,CCCOc1cc(OCCC)c(C(=O)NS(=O)(=O)c2c3OCCCn3nc2)cc1,422.13913,[M-H]-,45.0,val,CCCOc1ccc(C(=O)NS(=O)(=O)c2cnn3c2OCCC3)c(OCCC)c1 +480694,CCCOc1cc(OCCC)c(C(=O)NS(=O)(=O)c2c3OCCCn3nc2)cc1,422.13913,[M-H]-,60.0,val,CCCOc1ccc(C(=O)NS(=O)(=O)c2cnn3c2OCCC3)c(OCCC)c1 +480695,CCCOc1cc(OCCC)c(C(=O)NS(=O)(=O)c2c3OCCCn3nc2)cc1,422.13913,[M-H]-,20.0,val,CCCOc1ccc(C(=O)NS(=O)(=O)c2cnn3c2OCCC3)c(OCCC)c1 +480696,CCCOc1cc(OCCC)c(C(=O)NS(=O)(=O)c2c3OCCCn3nc2)cc1,422.13913,[M-H]-,45.0,val,CCCOc1ccc(C(=O)NS(=O)(=O)c2cnn3c2OCCC3)c(OCCC)c1 +480697,CCCOc1cc(OCCC)c(C(=O)NS(=O)(=O)c2c3OCCCn3nc2)cc1,424.15368,[M+H]+,20.0,val,CCCOc1ccc(C(=O)NS(=O)(=O)c2cnn3c2OCCC3)c(OCCC)c1 +480698,CCCOc1cc(OCCC)c(C(=O)NS(=O)(=O)c2c3OCCCn3nc2)cc1,424.15368,[M+H]+,20.0,val,CCCOc1ccc(C(=O)NS(=O)(=O)c2cnn3c2OCCC3)c(OCCC)c1 +480699,CCCOc1cc(OCCC)c(C(=O)NS(=O)(=O)c2c3OCCCn3nc2)cc1,424.15368,[M+H]+,60.0,val,CCCOc1ccc(C(=O)NS(=O)(=O)c2cnn3c2OCCC3)c(OCCC)c1 +480700,CCCOc1cc(OCCC)c(C(=O)NS(=O)(=O)c2c3OCCCn3nc2)cc1,424.15368,[M+H]+,15.0,val,CCCOc1ccc(C(=O)NS(=O)(=O)c2cnn3c2OCCC3)c(OCCC)c1 +480701,CCCOc1cc(OCCC)c(C(=O)NS(=O)(=O)c2c3OCCCn3nc2)cc1,424.15368,[M+H]+,20.0,val,CCCOc1ccc(C(=O)NS(=O)(=O)c2cnn3c2OCCC3)c(OCCC)c1 +480702,Cc1cc(C2(CNC(=O)CC3C=CS(=O)(=O)C3)CCCC2)ccc1,346.14824,[M-H]-,20.0,val,Cc1cccc(C2(CNC(=O)CC3C=CS(=O)(=O)C3)CCCC2)c1 +480703,Cc1cc(C2(CNC(=O)CC3C=CS(=O)(=O)C3)CCCC2)ccc1,392.15372,[M+FA]-,20.0,val,Cc1cccc(C2(CNC(=O)CC3C=CS(=O)(=O)C3)CCCC2)c1 +480704,Cc1cc(C2(CNC(=O)CC3C=CS(=O)(=O)C3)CCCC2)ccc1,392.15372,[M+FA]-,20.0,val,Cc1cccc(C2(CNC(=O)CC3C=CS(=O)(=O)C3)CCCC2)c1 +480705,Cc1cc(C2(CNC(=O)CC3C=CS(=O)(=O)C3)CCCC2)ccc1,392.15372,[M+FA]-,60.0,val,Cc1cccc(C2(CNC(=O)CC3C=CS(=O)(=O)C3)CCCC2)c1 +480706,Cc1cc(C2(CNC(=O)CC3C=CS(=O)(=O)C3)CCCC2)ccc1,392.15372,[M+FA]-,15.0,val,Cc1cccc(C2(CNC(=O)CC3C=CS(=O)(=O)C3)CCCC2)c1 +480707,Cc1cc(C2(CNC(=O)CC3C=CS(=O)(=O)C3)CCCC2)ccc1,392.15372,[M+FA]-,20.0,val,Cc1cccc(C2(CNC(=O)CC3C=CS(=O)(=O)C3)CCCC2)c1 +480708,Cc1cc(C2(CNC(=O)CC3C=CS(=O)(=O)C3)CCCC2)ccc1,392.15372,[M+FA]-,60.0,val,Cc1cccc(C2(CNC(=O)CC3C=CS(=O)(=O)C3)CCCC2)c1 +480709,Cc1cc(C2(CNC(=O)CC3C=CS(=O)(=O)C3)CCCC2)ccc1,392.15372,[M+FA]-,15.0,val,Cc1cccc(C2(CNC(=O)CC3C=CS(=O)(=O)C3)CCCC2)c1 +480710,Cc1cc(C2(CNC(=O)CC3C=CS(=O)(=O)C3)CCCC2)ccc1,392.15372,[M+FA]-,20.0,val,Cc1cccc(C2(CNC(=O)CC3C=CS(=O)(=O)C3)CCCC2)c1 +480711,Cc1cc(C2(CNC(=O)CC3C=CS(=O)(=O)C3)CCCC2)ccc1,347.15497,[M]+,20.0,val,Cc1cccc(C2(CNC(=O)CC3C=CS(=O)(=O)C3)CCCC2)c1 +480712,Cc1cc(C2(CNC(=O)CC3C=CS(=O)(=O)C3)CCCC2)ccc1,347.15497,[M]+,20.0,val,Cc1cccc(C2(CNC(=O)CC3C=CS(=O)(=O)C3)CCCC2)c1 +480713,Cc1cc(C2(CNC(=O)CC3C=CS(=O)(=O)C3)CCCC2)ccc1,347.15497,[M]+,60.0,val,Cc1cccc(C2(CNC(=O)CC3C=CS(=O)(=O)C3)CCCC2)c1 +480714,Cc1cc(C2(CNC(=O)CC3C=CS(=O)(=O)C3)CCCC2)ccc1,347.15497,[M]+,20.0,val,Cc1cccc(C2(CNC(=O)CC3C=CS(=O)(=O)C3)CCCC2)c1 +480715,Cc1cc(C2(CNC(=O)CC3C=CS(=O)(=O)C3)CCCC2)ccc1,347.15497,[M]+,45.0,val,Cc1cccc(C2(CNC(=O)CC3C=CS(=O)(=O)C3)CCCC2)c1 +480716,Cc1cc(C2(CNC(=O)CC3C=CS(=O)(=O)C3)CCCC2)ccc1,348.16279,[M+H]+,20.0,val,Cc1cccc(C2(CNC(=O)CC3C=CS(=O)(=O)C3)CCCC2)c1 +480717,Cc1cc(C2(CNC(=O)CC3C=CS(=O)(=O)C3)CCCC2)ccc1,348.16279,[M+H]+,20.0,val,Cc1cccc(C2(CNC(=O)CC3C=CS(=O)(=O)C3)CCCC2)c1 +480718,Cc1cc(C2(CNC(=O)CC3C=CS(=O)(=O)C3)CCCC2)ccc1,348.16279,[M+H]+,30.0,val,Cc1cccc(C2(CNC(=O)CC3C=CS(=O)(=O)C3)CCCC2)c1 +480719,Cc1cc(C2(CNC(=O)CC3C=CS(=O)(=O)C3)CCCC2)ccc1,348.16279,[M+H]+,60.0,val,Cc1cccc(C2(CNC(=O)CC3C=CS(=O)(=O)C3)CCCC2)c1 +480720,Cc1cc(C2(CNC(=O)CC3C=CS(=O)(=O)C3)CCCC2)ccc1,348.16279,[M+H]+,15.0,val,Cc1cccc(C2(CNC(=O)CC3C=CS(=O)(=O)C3)CCCC2)c1 +480721,Cc1cc(C2(CNC(=O)CC3C=CS(=O)(=O)C3)CCCC2)ccc1,348.16279,[M+H]+,20.0,val,Cc1cccc(C2(CNC(=O)CC3C=CS(=O)(=O)C3)CCCC2)c1 +480722,Cc1cc(C2(CNC(=O)CC3C=CS(=O)(=O)C3)CCCC2)ccc1,348.16279,[M+H]+,60.0,val,Cc1cccc(C2(CNC(=O)CC3C=CS(=O)(=O)C3)CCCC2)c1 +480723,Cc1cc(C2(CNC(=O)CC3C=CS(=O)(=O)C3)CCCC2)ccc1,348.16279,[M+H]+,20.0,val,Cc1cccc(C2(CNC(=O)CC3C=CS(=O)(=O)C3)CCCC2)c1 +480724,COc1ccc(CCC(=O)NCCC(CCO)c2cccs2)cc1,392.15372,[M+FA]-,20.0,val,COc1ccc(CCC(=O)NCCC(CCO)c2cccs2)cc1 +480725,COc1ccc(CCC(=O)NCCC(CCO)c2cccs2)cc1,392.15372,[M+FA]-,20.0,val,COc1ccc(CCC(=O)NCCC(CCO)c2cccs2)cc1 +480726,COc1ccc(CCC(=O)NCCC(CCO)c2cccs2)cc1,392.15372,[M+FA]-,60.0,val,COc1ccc(CCC(=O)NCCC(CCO)c2cccs2)cc1 +480727,COc1ccc(CCC(=O)NCCC(CCO)c2cccs2)cc1,392.15372,[M+FA]-,15.0,val,COc1ccc(CCC(=O)NCCC(CCO)c2cccs2)cc1 +480728,COc1ccc(CCC(=O)NCCC(CCO)c2cccs2)cc1,392.15372,[M+FA]-,20.0,val,COc1ccc(CCC(=O)NCCC(CCO)c2cccs2)cc1 +480729,COc1ccc(CCC(=O)NCCC(CCO)c2cccs2)cc1,392.15372,[M+FA]-,20.0,val,COc1ccc(CCC(=O)NCCC(CCO)c2cccs2)cc1 +480730,COc1ccc(CCC(=O)NCCC(CCO)c2cccs2)cc1,392.15372,[M+FA]-,15.0,val,COc1ccc(CCC(=O)NCCC(CCO)c2cccs2)cc1 +480731,COc1ccc(CCC(=O)NCCC(CCO)c2cccs2)cc1,392.15372,[M+FA]-,60.0,val,COc1ccc(CCC(=O)NCCC(CCO)c2cccs2)cc1 +480732,CCOc1ccc2cc(S(=O)(=O)N3CC(C)CC(C)C3)ccc2c1,348.16279,[M+H]+,20.0,val,CCOc1ccc2cc(S(=O)(=O)N3CC(C)CC(C)C3)ccc2c1 +480733,CCOc1ccc2cc(S(=O)(=O)N3CC(C)CC(C)C3)ccc2c1,348.16279,[M+H]+,20.0,val,CCOc1ccc2cc(S(=O)(=O)N3CC(C)CC(C)C3)ccc2c1 +480734,CCOc1ccc2cc(S(=O)(=O)N3CC(C)CC(C)C3)ccc2c1,348.16279,[M+H]+,60.0,val,CCOc1ccc2cc(S(=O)(=O)N3CC(C)CC(C)C3)ccc2c1 +480735,CCOc1ccc2cc(S(=O)(=O)N3CC(C)CC(C)C3)ccc2c1,348.16279,[M+H]+,30.0,val,CCOc1ccc2cc(S(=O)(=O)N3CC(C)CC(C)C3)ccc2c1 +480736,CCOc1ccc2cc(S(=O)(=O)N3CC(C)CC(C)C3)ccc2c1,348.16279,[M+H]+,20.0,val,CCOc1ccc2cc(S(=O)(=O)N3CC(C)CC(C)C3)ccc2c1 +480737,CCOc1ccc2cc(S(=O)(=O)N3CC(C)CC(C)C3)ccc2c1,348.16279,[M+H]+,60.0,val,CCOc1ccc2cc(S(=O)(=O)N3CC(C)CC(C)C3)ccc2c1 +480738,CCOc1ccc2cc(S(=O)(=O)N3CC(C)CC(C)C3)ccc2c1,348.16279,[M+H]+,30.0,val,CCOc1ccc2cc(S(=O)(=O)N3CC(C)CC(C)C3)ccc2c1 +480739,CCOc1ccc2cc(S(=O)(=O)N3CC(C)CC(C)C3)ccc2c1,348.16279,[M+H]+,20.0,val,CCOc1ccc2cc(S(=O)(=O)N3CC(C)CC(C)C3)ccc2c1 +480740,COc1ccc(CCC(=O)NCCC(CCO)c2cccs2)cc1,348.16279,[M+H]+,20.0,val,COc1ccc(CCC(=O)NCCC(CCO)c2cccs2)cc1 +480741,COc1ccc(CCC(=O)NCCC(CCO)c2cccs2)cc1,348.16279,[M+H]+,20.0,val,COc1ccc(CCC(=O)NCCC(CCO)c2cccs2)cc1 +480742,COc1ccc(CCC(=O)NCCC(CCO)c2cccs2)cc1,348.16279,[M+H]+,60.0,val,COc1ccc(CCC(=O)NCCC(CCO)c2cccs2)cc1 +480743,COc1ccc(CCC(=O)NCCC(CCO)c2cccs2)cc1,348.16279,[M+H]+,30.0,val,COc1ccc(CCC(=O)NCCC(CCO)c2cccs2)cc1 +480744,COc1ccc(CCC(=O)NCCC(CCO)c2cccs2)cc1,348.16279,[M+H]+,20.0,val,COc1ccc(CCC(=O)NCCC(CCO)c2cccs2)cc1 +480745,COc1ccc(CCC(=O)NCCC(CCO)c2cccs2)cc1,348.16279,[M+H]+,30.0,val,COc1ccc(CCC(=O)NCCC(CCO)c2cccs2)cc1 +480746,COc1ccc(CCC(=O)NCCC(CCO)c2cccs2)cc1,348.16279,[M+H]+,20.0,val,COc1ccc(CCC(=O)NCCC(CCO)c2cccs2)cc1 +480747,COc1ccc(CCC(=O)NCCC(CCO)c2cccs2)cc1,348.16279,[M+H]+,60.0,val,COc1ccc(CCC(=O)NCCC(CCO)c2cccs2)cc1 +480748,CCN(C1CCCCC1)S(=O)(=O)c1ccc(OC)c2ccccc12,348.16279,[M+H]+,20.0,val,CCN(C1CCCCC1)S(=O)(=O)c1ccc(OC)c2ccccc12 +480749,CCN(C1CCCCC1)S(=O)(=O)c1ccc(OC)c2ccccc12,348.16279,[M+H]+,20.0,val,CCN(C1CCCCC1)S(=O)(=O)c1ccc(OC)c2ccccc12 +480750,CCN(C1CCCCC1)S(=O)(=O)c1ccc(OC)c2ccccc12,348.16279,[M+H]+,60.0,val,CCN(C1CCCCC1)S(=O)(=O)c1ccc(OC)c2ccccc12 +480751,CCN(C1CCCCC1)S(=O)(=O)c1ccc(OC)c2ccccc12,348.16279,[M+H]+,15.0,val,CCN(C1CCCCC1)S(=O)(=O)c1ccc(OC)c2ccccc12 +480752,CCN(C1CCCCC1)S(=O)(=O)c1ccc(OC)c2ccccc12,348.16279,[M+H]+,20.0,val,CCN(C1CCCCC1)S(=O)(=O)c1ccc(OC)c2ccccc12 +480753,CCN(C1CCCCC1)S(=O)(=O)c1ccc(OC)c2ccccc12,348.16279,[M+H]+,60.0,val,CCN(C1CCCCC1)S(=O)(=O)c1ccc(OC)c2ccccc12 +480754,CCN(C1CCCCC1)S(=O)(=O)c1ccc(OC)c2ccccc12,348.16279,[M+H]+,20.0,val,CCN(C1CCCCC1)S(=O)(=O)c1ccc(OC)c2ccccc12 +480755,CCN(C1CCCCC1)S(=O)(=O)c1ccc(OC)c2ccccc12,348.16279,[M+H]+,15.0,val,CCN(C1CCCCC1)S(=O)(=O)c1ccc(OC)c2ccccc12 +480756,CCC(CC)n1nc(C)cc1C(=O)N1CCCC(n2ccc(C(F)(F)F)n2)C1,398.21622,[M+H]+,20.0,val,CCC(CC)n1nc(C)cc1C(=O)N1CCCC(n2ccc(C(F)(F)F)n2)C1 +480757,CCC(CC)n1nc(C)cc1C(=O)N1CCCC(n2ccc(C(F)(F)F)n2)C1,398.21622,[M+H]+,20.0,val,CCC(CC)n1nc(C)cc1C(=O)N1CCCC(n2ccc(C(F)(F)F)n2)C1 +480758,CCC(CC)n1nc(C)cc1C(=O)N1CCCC(n2ccc(C(F)(F)F)n2)C1,398.21622,[M+H]+,60.0,val,CCC(CC)n1nc(C)cc1C(=O)N1CCCC(n2ccc(C(F)(F)F)n2)C1 +480759,CCC(CC)n1nc(C)cc1C(=O)N1CCCC(n2ccc(C(F)(F)F)n2)C1,398.21622,[M+H]+,30.0,val,CCC(CC)n1nc(C)cc1C(=O)N1CCCC(n2ccc(C(F)(F)F)n2)C1 +480760,CCC(CC)n1nc(C)cc1C(=O)N1CCCC(n2ccc(C(F)(F)F)n2)C1,398.21622,[M+H]+,20.0,val,CCC(CC)n1nc(C)cc1C(=O)N1CCCC(n2ccc(C(F)(F)F)n2)C1 +480761,CCC(CC)n1nc(C)cc1C(=O)N1CCCC(n2ccc(C(F)(F)F)n2)C1,398.21622,[M+H]+,60.0,val,CCC(CC)n1nc(C)cc1C(=O)N1CCCC(n2ccc(C(F)(F)F)n2)C1 +480762,CCC(CC)n1nc(C)cc1C(=O)N1CCCC(n2ccc(C(F)(F)F)n2)C1,398.21622,[M+H]+,30.0,val,CCC(CC)n1nc(C)cc1C(=O)N1CCCC(n2ccc(C(F)(F)F)n2)C1 +480763,CCC(CC)n1nc(C)cc1C(=O)N1CCCC(n2ccc(C(F)(F)F)n2)C1,398.21622,[M+H]+,20.0,val,CCC(CC)n1nc(C)cc1C(=O)N1CCCC(n2ccc(C(F)(F)F)n2)C1 +480764,CC(C)c1ncnc(N(C)C2CCCN(Cc3ccccn3)C2)c1F,344.2245,[M+H]+,20.0,val,CC(C)c1ncnc(N(C)C2CCCN(Cc3ccccn3)C2)c1F +480765,CC(C)c1ncnc(N(C)C2CCCN(Cc3ccccn3)C2)c1F,344.2245,[M+H]+,20.0,val,CC(C)c1ncnc(N(C)C2CCCN(Cc3ccccn3)C2)c1F +480766,CC(C)c1ncnc(N(C)C2CCCN(Cc3ccccn3)C2)c1F,344.2245,[M+H]+,60.0,val,CC(C)c1ncnc(N(C)C2CCCN(Cc3ccccn3)C2)c1F +480767,CC(C)c1ncnc(N(C)C2CCCN(Cc3ccccn3)C2)c1F,344.2245,[M+H]+,30.0,val,CC(C)c1ncnc(N(C)C2CCCN(Cc3ccccn3)C2)c1F +480768,CC(C)c1ncnc(N(C)C2CCCN(Cc3ccccn3)C2)c1F,344.2245,[M+H]+,20.0,val,CC(C)c1ncnc(N(C)C2CCCN(Cc3ccccn3)C2)c1F +480769,CC(C)c1ncnc(N(C)C2CCCN(Cc3ccccn3)C2)c1F,344.2245,[M+H]+,60.0,val,CC(C)c1ncnc(N(C)C2CCCN(Cc3ccccn3)C2)c1F +480770,CC(C)c1ncnc(N(C)C2CCCN(Cc3ccccn3)C2)c1F,344.2245,[M+H]+,20.0,val,CC(C)c1ncnc(N(C)C2CCCN(Cc3ccccn3)C2)c1F +480771,CC(C)c1ncnc(N(C)C2CCCN(Cc3ccccn3)C2)c1F,344.2245,[M+H]+,30.0,val,CC(C)c1ncnc(N(C)C2CCCN(Cc3ccccn3)C2)c1F +480772,O=C(CS(=O)(=O)C1CCCC1)N1CCCN(C(=O)c2ccccc2)CC1,379.1686,[M+H]+,30.0,val,O=C(CS(=O)(=O)C1CCCC1)N1CCCN(C(=O)c2ccccc2)CC1 +480773,O=C(CS(=O)(=O)C1CCCC1)N1CCCN(C(=O)c2ccccc2)CC1,379.1686,[M+H]+,30.0,val,O=C(CS(=O)(=O)C1CCCC1)N1CCCN(C(=O)c2ccccc2)CC1 +480774,O=C(CS(=O)(=O)C1CCCC1)N1CCCN(C(=O)c2ccccc2)CC1,379.1686,[M+H]+,20.0,val,O=C(CS(=O)(=O)C1CCCC1)N1CCCN(C(=O)c2ccccc2)CC1 +480775,O=C(CS(=O)(=O)C1CCCC1)N1CCCN(C(=O)c2ccccc2)CC1,379.1686,[M+H]+,60.0,val,O=C(CS(=O)(=O)C1CCCC1)N1CCCN(C(=O)c2ccccc2)CC1 +480776,O=C(CS(=O)(=O)C1CCCC1)N1CCCN(C(=O)c2ccccc2)CC1,379.1686,[M+H]+,30.0,val,O=C(CS(=O)(=O)C1CCCC1)N1CCCN(C(=O)c2ccccc2)CC1 +480777,CSc1cc2c(cc1NC(=O)N1CCC(C3CCOCC3)C1)OCCO2,379.1686,[M+H]+,20.0,val,CSc1cc2c(cc1NC(=O)N1CCC(C3CCOCC3)C1)OCCO2 +480778,CSc1cc2c(cc1NC(=O)N1CCC(C3CCOCC3)C1)OCCO2,379.1686,[M+H]+,20.0,val,CSc1cc2c(cc1NC(=O)N1CCC(C3CCOCC3)C1)OCCO2 +480779,CSc1cc2c(cc1NC(=O)N1CCC(C3CCOCC3)C1)OCCO2,379.1686,[M+H]+,60.0,val,CSc1cc2c(cc1NC(=O)N1CCC(C3CCOCC3)C1)OCCO2 +480780,CSc1cc2c(cc1NC(=O)N1CCC(C3CCOCC3)C1)OCCO2,379.1686,[M+H]+,30.0,val,CSc1cc2c(cc1NC(=O)N1CCC(C3CCOCC3)C1)OCCO2 +480781,CSc1cc2c(cc1NC(=O)N1CCC(C3CCOCC3)C1)OCCO2,379.1686,[M+H]+,20.0,val,CSc1cc2c(cc1NC(=O)N1CCC(C3CCOCC3)C1)OCCO2 +480782,CSc1cc2c(cc1NC(=O)N1CCC(C3CCOCC3)C1)OCCO2,379.1686,[M+H]+,60.0,val,CSc1cc2c(cc1NC(=O)N1CCC(C3CCOCC3)C1)OCCO2 +480783,CSc1cc2c(cc1NC(=O)N1CCC(C3CCOCC3)C1)OCCO2,379.1686,[M+H]+,30.0,val,CSc1cc2c(cc1NC(=O)N1CCC(C3CCOCC3)C1)OCCO2 +480784,CSc1cc2c(cc1NC(=O)N1CCC(C3CCOCC3)C1)OCCO2,379.1686,[M+H]+,20.0,val,CSc1cc2c(cc1NC(=O)N1CCC(C3CCOCC3)C1)OCCO2 +480785,CCCOc1cc2c(cc1)cc(S(=O)(=O)N1CCN(CCO)CC1)cc2,379.1686,[M+H]+,20.0,val,CCCOc1ccc2cc(S(=O)(=O)N3CCN(CCO)CC3)ccc2c1 +480786,CCCOc1cc2c(cc1)cc(S(=O)(=O)N1CCN(CCO)CC1)cc2,379.1686,[M+H]+,20.0,val,CCCOc1ccc2cc(S(=O)(=O)N3CCN(CCO)CC3)ccc2c1 +480787,CCCOc1cc2c(cc1)cc(S(=O)(=O)N1CCN(CCO)CC1)cc2,379.1686,[M+H]+,60.0,val,CCCOc1ccc2cc(S(=O)(=O)N3CCN(CCO)CC3)ccc2c1 +480788,CCCOc1cc2c(cc1)cc(S(=O)(=O)N1CCN(CCO)CC1)cc2,379.1686,[M+H]+,20.0,val,CCCOc1ccc2cc(S(=O)(=O)N3CCN(CCO)CC3)ccc2c1 +480789,CCCOc1cc2c(cc1)cc(S(=O)(=O)N1CCN(CCO)CC1)cc2,379.1686,[M+H]+,45.0,val,CCCOc1ccc2cc(S(=O)(=O)N3CCN(CCO)CC3)ccc2c1 +480790,CCCOc1cc2c(cc1)cc(S(=O)(=O)N1CCN(CCO)CC1)cc2,379.1686,[M+H]+,60.0,val,CCCOc1ccc2cc(S(=O)(=O)N3CCN(CCO)CC3)ccc2c1 +480791,CCCOc1cc2c(cc1)cc(S(=O)(=O)N1CCN(CCO)CC1)cc2,379.1686,[M+H]+,20.0,val,CCCOc1ccc2cc(S(=O)(=O)N3CCN(CCO)CC3)ccc2c1 +480792,CCCOc1cc2c(cc1)cc(S(=O)(=O)N1CCN(CCO)CC1)cc2,379.1686,[M+H]+,45.0,val,CCCOc1ccc2cc(S(=O)(=O)N3CCN(CCO)CC3)ccc2c1 +480793,CC(C)CCn1ccc2c(OCC(=O)NC3CCS(=O)(=O)C3)cccc21,379.1686,[M+H]+,20.0,val,CC(C)CCn1ccc2c(OCC(=O)NC3CCS(=O)(=O)C3)cccc21 +480794,CC(C)CCn1ccc2c(OCC(=O)NC3CCS(=O)(=O)C3)cccc21,379.1686,[M+H]+,20.0,val,CC(C)CCn1ccc2c(OCC(=O)NC3CCS(=O)(=O)C3)cccc21 +480795,CC(C)CCn1ccc2c(OCC(=O)NC3CCS(=O)(=O)C3)cccc21,379.1686,[M+H]+,60.0,val,CC(C)CCn1ccc2c(OCC(=O)NC3CCS(=O)(=O)C3)cccc21 +480796,CC(C)CCn1ccc2c(OCC(=O)NC3CCS(=O)(=O)C3)cccc21,379.1686,[M+H]+,30.0,val,CC(C)CCn1ccc2c(OCC(=O)NC3CCS(=O)(=O)C3)cccc21 +480797,CC(C)CCn1ccc2c(OCC(=O)NC3CCS(=O)(=O)C3)cccc21,379.1686,[M+H]+,20.0,val,CC(C)CCn1ccc2c(OCC(=O)NC3CCS(=O)(=O)C3)cccc21 +480798,CC(C)CCn1ccc2c(OCC(=O)NC3CCS(=O)(=O)C3)cccc21,401.15055,[M+Na]+,20.0,val,CC(C)CCn1ccc2c(OCC(=O)NC3CCS(=O)(=O)C3)cccc21 +480799,CC(C)CCn1ccc2c(OCC(=O)NC3CCS(=O)(=O)C3)cccc21,401.15055,[M+Na]+,20.0,val,CC(C)CCn1ccc2c(OCC(=O)NC3CCS(=O)(=O)C3)cccc21 +480800,CC(C)CCn1ccc2c(OCC(=O)NC3CCS(=O)(=O)C3)cccc21,401.15055,[M+Na]+,60.0,val,CC(C)CCn1ccc2c(OCC(=O)NC3CCS(=O)(=O)C3)cccc21 +480801,CC(C)CCn1ccc2c(OCC(=O)NC3CCS(=O)(=O)C3)cccc21,401.15055,[M+Na]+,20.0,val,CC(C)CCn1ccc2c(OCC(=O)NC3CCS(=O)(=O)C3)cccc21 +480802,CC(C)C[C@@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)C(=O)O,361.1769,[M-H]-,20.0,val,CC(C)C[C@@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)C(=O)O +480803,CC(C)C[C@@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)C(=O)O,361.1769,[M-H]-,20.0,val,CC(C)C[C@@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)C(=O)O +480804,CC(C)C[C@@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)C(=O)O,361.1769,[M-H]-,60.0,val,CC(C)C[C@@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)C(=O)O +480805,CC(C)C[C@@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)C(=O)O,361.1769,[M-H]-,15.0,val,CC(C)C[C@@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)C(=O)O +480806,CC(C)C[C@@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)C(=O)O,361.1769,[M-H]-,20.0,val,CC(C)C[C@@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)C(=O)O +480807,CC(C)C[C@@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)C(=O)O,363.19145,[M+H]+,20.0,val,CC(C)C[C@@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)C(=O)O +480808,CC(C)C[C@@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)C(=O)O,363.19145,[M+H]+,20.0,val,CC(C)C[C@@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)C(=O)O +480809,CC(C)C[C@@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)C(=O)O,363.19145,[M+H]+,60.0,val,CC(C)C[C@@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)C(=O)O +480810,CC(C)C[C@@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)C(=O)O,363.19145,[M+H]+,15.0,val,CC(C)C[C@@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)C(=O)O +480811,CC(C)C[C@@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)C(=O)O,363.19145,[M+H]+,20.0,val,CC(C)C[C@@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)C(=O)O +480812,O=C(O)c1ccccc1C1CCN(C(=O)NCC2CCCCS2(=O)=O)CC1,393.14897,[M-H]-,20.0,val,O=C(O)c1ccccc1C1CCN(C(=O)NCC2CCCCS2(=O)=O)CC1 +480813,O=C(O)c1ccccc1C1CCN(C(=O)NCC2CCCCS2(=O)=O)CC1,393.14897,[M-H]-,20.0,val,O=C(O)c1ccccc1C1CCN(C(=O)NCC2CCCCS2(=O)=O)CC1 +480814,O=C(O)c1ccccc1C1CCN(C(=O)NCC2CCCCS2(=O)=O)CC1,393.14897,[M-H]-,60.0,val,O=C(O)c1ccccc1C1CCN(C(=O)NCC2CCCCS2(=O)=O)CC1 +480815,O=C(O)c1ccccc1C1CCN(C(=O)NCC2CCCCS2(=O)=O)CC1,393.14897,[M-H]-,30.0,val,O=C(O)c1ccccc1C1CCN(C(=O)NCC2CCCCS2(=O)=O)CC1 +480816,O=C(O)c1ccccc1C1CCN(C(=O)NCC2CCCCS2(=O)=O)CC1,393.14897,[M-H]-,20.0,val,O=C(O)c1ccccc1C1CCN(C(=O)NCC2CCCCS2(=O)=O)CC1 +480817,O=C(O)c1ccccc1C1CCN(C(=O)NCC2CCCCS2(=O)=O)CC1,393.14897,[M-H]-,60.0,val,O=C(O)c1ccccc1C1CCN(C(=O)NCC2CCCCS2(=O)=O)CC1 +480818,O=C(O)c1ccccc1C1CCN(C(=O)NCC2CCCCS2(=O)=O)CC1,393.14897,[M-H]-,30.0,val,O=C(O)c1ccccc1C1CCN(C(=O)NCC2CCCCS2(=O)=O)CC1 +480819,O=C(O)c1ccccc1C1CCN(C(=O)NCC2CCCCS2(=O)=O)CC1,393.14897,[M-H]-,20.0,val,O=C(O)c1ccccc1C1CCN(C(=O)NCC2CCCCS2(=O)=O)CC1 +480820,O=C(O)c1ccccc1C1CCN(C(=O)NCC2CCCCS2(=O)=O)CC1,395.16352,[M+H]+,20.0,val,O=C(O)c1ccccc1C1CCN(C(=O)NCC2CCCCS2(=O)=O)CC1 +480821,O=C(O)c1ccccc1C1CCN(C(=O)NCC2CCCCS2(=O)=O)CC1,395.16352,[M+H]+,20.0,val,O=C(O)c1ccccc1C1CCN(C(=O)NCC2CCCCS2(=O)=O)CC1 +480822,O=C(O)c1ccccc1C1CCN(C(=O)NCC2CCCCS2(=O)=O)CC1,395.16352,[M+H]+,60.0,val,O=C(O)c1ccccc1C1CCN(C(=O)NCC2CCCCS2(=O)=O)CC1 +480823,O=C(O)c1ccccc1C1CCN(C(=O)NCC2CCCCS2(=O)=O)CC1,395.16352,[M+H]+,15.0,val,O=C(O)c1ccccc1C1CCN(C(=O)NCC2CCCCS2(=O)=O)CC1 +480824,O=C(O)c1ccccc1C1CCN(C(=O)NCC2CCCCS2(=O)=O)CC1,395.16352,[M+H]+,20.0,val,O=C(O)c1ccccc1C1CCN(C(=O)NCC2CCCCS2(=O)=O)CC1 +480825,CCCc1nn(C)c(C(=O)Nc2ccc(CS(=O)(=O)N3CCOCC3)cc2)c1,405.1602,[M-H]-,20.0,val,CCCc1cc(C(=O)Nc2ccc(CS(=O)(=O)N3CCOCC3)cc2)n(C)n1 +480826,CCCc1nn(C)c(C(=O)Nc2ccc(CS(=O)(=O)N3CCOCC3)cc2)c1,405.1602,[M-H]-,20.0,val,CCCc1cc(C(=O)Nc2ccc(CS(=O)(=O)N3CCOCC3)cc2)n(C)n1 +480827,CCCc1nn(C)c(C(=O)Nc2ccc(CS(=O)(=O)N3CCOCC3)cc2)c1,405.1602,[M-H]-,60.0,val,CCCc1cc(C(=O)Nc2ccc(CS(=O)(=O)N3CCOCC3)cc2)n(C)n1 +480828,CCCc1nn(C)c(C(=O)Nc2ccc(CS(=O)(=O)N3CCOCC3)cc2)c1,405.1602,[M-H]-,15.0,val,CCCc1cc(C(=O)Nc2ccc(CS(=O)(=O)N3CCOCC3)cc2)n(C)n1 +480829,CCCc1nn(C)c(C(=O)Nc2ccc(CS(=O)(=O)N3CCOCC3)cc2)c1,405.1602,[M-H]-,20.0,val,CCCc1cc(C(=O)Nc2ccc(CS(=O)(=O)N3CCOCC3)cc2)n(C)n1 +480830,CCCc1nn(C)c(C(=O)Nc2ccc(CS(=O)(=O)N3CCOCC3)cc2)c1,441.13688,[M+Cl]-,20.0,val,CCCc1cc(C(=O)Nc2ccc(CS(=O)(=O)N3CCOCC3)cc2)n(C)n1 +480831,CCCc1nn(C)c(C(=O)Nc2ccc(CS(=O)(=O)N3CCOCC3)cc2)c1,441.13688,[M+Cl]-,20.0,val,CCCc1cc(C(=O)Nc2ccc(CS(=O)(=O)N3CCOCC3)cc2)n(C)n1 +480832,CCCc1nn(C)c(C(=O)Nc2ccc(CS(=O)(=O)N3CCOCC3)cc2)c1,441.13688,[M+Cl]-,60.0,val,CCCc1cc(C(=O)Nc2ccc(CS(=O)(=O)N3CCOCC3)cc2)n(C)n1 +480833,CCCc1nn(C)c(C(=O)Nc2ccc(CS(=O)(=O)N3CCOCC3)cc2)c1,441.13688,[M+Cl]-,15.0,val,CCCc1cc(C(=O)Nc2ccc(CS(=O)(=O)N3CCOCC3)cc2)n(C)n1 +480834,CCCc1nn(C)c(C(=O)Nc2ccc(CS(=O)(=O)N3CCOCC3)cc2)c1,441.13688,[M+Cl]-,20.0,val,CCCc1cc(C(=O)Nc2ccc(CS(=O)(=O)N3CCOCC3)cc2)n(C)n1 +480835,CCCc1nn(C)c(C(=O)Nc2ccc(CS(=O)(=O)N3CCOCC3)cc2)c1,407.17475,[M+H]+,20.0,val,CCCc1cc(C(=O)Nc2ccc(CS(=O)(=O)N3CCOCC3)cc2)n(C)n1 +480836,CCCc1nn(C)c(C(=O)Nc2ccc(CS(=O)(=O)N3CCOCC3)cc2)c1,407.17475,[M+H]+,20.0,val,CCCc1cc(C(=O)Nc2ccc(CS(=O)(=O)N3CCOCC3)cc2)n(C)n1 +480837,CCCc1nn(C)c(C(=O)Nc2ccc(CS(=O)(=O)N3CCOCC3)cc2)c1,407.17475,[M+H]+,60.0,val,CCCc1cc(C(=O)Nc2ccc(CS(=O)(=O)N3CCOCC3)cc2)n(C)n1 +480838,CCCc1nn(C)c(C(=O)Nc2ccc(CS(=O)(=O)N3CCOCC3)cc2)c1,407.17475,[M+H]+,30.0,val,CCCc1cc(C(=O)Nc2ccc(CS(=O)(=O)N3CCOCC3)cc2)n(C)n1 +480839,CCCc1nn(C)c(C(=O)Nc2ccc(CS(=O)(=O)N3CCOCC3)cc2)c1,407.17475,[M+H]+,20.0,val,CCCc1cc(C(=O)Nc2ccc(CS(=O)(=O)N3CCOCC3)cc2)n(C)n1 +480840,CCCc1nn(C)c(C(=O)Nc2ccc(CS(=O)(=O)N3CCOCC3)cc2)c1,407.17475,[M+H]+,60.0,val,CCCc1cc(C(=O)Nc2ccc(CS(=O)(=O)N3CCOCC3)cc2)n(C)n1 +480841,CCCc1nn(C)c(C(=O)Nc2ccc(CS(=O)(=O)N3CCOCC3)cc2)c1,407.17475,[M+H]+,30.0,val,CCCc1cc(C(=O)Nc2ccc(CS(=O)(=O)N3CCOCC3)cc2)n(C)n1 +480842,CCCc1nn(C)c(C(=O)Nc2ccc(CS(=O)(=O)N3CCOCC3)cc2)c1,407.17475,[M+H]+,20.0,val,CCCc1cc(C(=O)Nc2ccc(CS(=O)(=O)N3CCOCC3)cc2)n(C)n1 +480843,CC1CCN(CCNC(=O)c2nc(CCS(=O)(=O)c3ccccc3)no2)CC1,405.1602,[M-H]-,20.0,val,CC1CCN(CCNC(=O)c2nc(CCS(=O)(=O)c3ccccc3)no2)CC1 +480844,CC1CCN(CCNC(=O)c2nc(CCS(=O)(=O)c3ccccc3)no2)CC1,405.1602,[M-H]-,20.0,val,CC1CCN(CCNC(=O)c2nc(CCS(=O)(=O)c3ccccc3)no2)CC1 +480845,CC1CCN(CCNC(=O)c2nc(CCS(=O)(=O)c3ccccc3)no2)CC1,405.1602,[M-H]-,60.0,val,CC1CCN(CCNC(=O)c2nc(CCS(=O)(=O)c3ccccc3)no2)CC1 +480846,CC1CCN(CCNC(=O)c2nc(CCS(=O)(=O)c3ccccc3)no2)CC1,405.1602,[M-H]-,15.0,val,CC1CCN(CCNC(=O)c2nc(CCS(=O)(=O)c3ccccc3)no2)CC1 +480847,CC1CCN(CCNC(=O)c2nc(CCS(=O)(=O)c3ccccc3)no2)CC1,405.1602,[M-H]-,20.0,val,CC1CCN(CCNC(=O)c2nc(CCS(=O)(=O)c3ccccc3)no2)CC1 +480848,CC1CCN(CCNC(=O)c2nc(CCS(=O)(=O)c3ccccc3)no2)CC1,451.16568,[M+FA]-,20.0,val,CC1CCN(CCNC(=O)c2nc(CCS(=O)(=O)c3ccccc3)no2)CC1 +480849,CC1CCN(CCNC(=O)c2nc(CCS(=O)(=O)c3ccccc3)no2)CC1,451.16568,[M+FA]-,20.0,val,CC1CCN(CCNC(=O)c2nc(CCS(=O)(=O)c3ccccc3)no2)CC1 +480850,CC1CCN(CCNC(=O)c2nc(CCS(=O)(=O)c3ccccc3)no2)CC1,451.16568,[M+FA]-,60.0,val,CC1CCN(CCNC(=O)c2nc(CCS(=O)(=O)c3ccccc3)no2)CC1 +480851,CC1CCN(CCNC(=O)c2nc(CCS(=O)(=O)c3ccccc3)no2)CC1,451.16568,[M+FA]-,15.0,val,CC1CCN(CCNC(=O)c2nc(CCS(=O)(=O)c3ccccc3)no2)CC1 +480852,CC1CCN(CCNC(=O)c2nc(CCS(=O)(=O)c3ccccc3)no2)CC1,451.16568,[M+FA]-,20.0,val,CC1CCN(CCNC(=O)c2nc(CCS(=O)(=O)c3ccccc3)no2)CC1 +480853,CC1CCN(CCNC(=O)c2nc(CCS(=O)(=O)c3ccccc3)no2)CC1,407.17475,[M+H]+,20.0,val,CC1CCN(CCNC(=O)c2nc(CCS(=O)(=O)c3ccccc3)no2)CC1 +480854,CC1CCN(CCNC(=O)c2nc(CCS(=O)(=O)c3ccccc3)no2)CC1,407.17475,[M+H]+,20.0,val,CC1CCN(CCNC(=O)c2nc(CCS(=O)(=O)c3ccccc3)no2)CC1 +480855,CC1CCN(CCNC(=O)c2nc(CCS(=O)(=O)c3ccccc3)no2)CC1,407.17475,[M+H]+,60.0,val,CC1CCN(CCNC(=O)c2nc(CCS(=O)(=O)c3ccccc3)no2)CC1 +480856,CC1CCN(CCNC(=O)c2nc(CCS(=O)(=O)c3ccccc3)no2)CC1,407.17475,[M+H]+,30.0,val,CC1CCN(CCNC(=O)c2nc(CCS(=O)(=O)c3ccccc3)no2)CC1 +480857,CC1CCN(CCNC(=O)c2nc(CCS(=O)(=O)c3ccccc3)no2)CC1,407.17475,[M+H]+,20.0,val,CC1CCN(CCNC(=O)c2nc(CCS(=O)(=O)c3ccccc3)no2)CC1 +480858,CC1CCN(CCNC(=O)c2nc(CCS(=O)(=O)c3ccccc3)no2)CC1,407.17475,[M+H]+,30.0,val,CC1CCN(CCNC(=O)c2nc(CCS(=O)(=O)c3ccccc3)no2)CC1 +480859,CC1CCN(CCNC(=O)c2nc(CCS(=O)(=O)c3ccccc3)no2)CC1,407.17475,[M+H]+,60.0,val,CC1CCN(CCNC(=O)c2nc(CCS(=O)(=O)c3ccccc3)no2)CC1 +480860,CC1CCN(CCNC(=O)c2nc(CCS(=O)(=O)c3ccccc3)no2)CC1,407.17475,[M+H]+,20.0,val,CC1CCN(CCNC(=O)c2nc(CCS(=O)(=O)c3ccccc3)no2)CC1 +480861,Cn1cc([C@H]2OCCC[C@@H]2NC(=O)Nc2cnc(N3CCOCC3)cc2)cn1,385.19936,[M-H]-,30.0,val,Cn1cc([C@H]2OCCC[C@@H]2NC(=O)Nc2ccc(N3CCOCC3)nc2)cn1 +480862,Cn1cc([C@H]2OCCC[C@@H]2NC(=O)Nc2cnc(N3CCOCC3)cc2)cn1,385.19936,[M-H]-,30.0,val,Cn1cc([C@H]2OCCC[C@@H]2NC(=O)Nc2ccc(N3CCOCC3)nc2)cn1 +480863,Cn1cc([C@H]2OCCC[C@@H]2NC(=O)Nc2cnc(N3CCOCC3)cc2)cn1,385.19936,[M-H]-,20.0,val,Cn1cc([C@H]2OCCC[C@@H]2NC(=O)Nc2ccc(N3CCOCC3)nc2)cn1 +480864,Cn1cc([C@H]2OCCC[C@@H]2NC(=O)Nc2cnc(N3CCOCC3)cc2)cn1,385.19936,[M-H]-,60.0,val,Cn1cc([C@H]2OCCC[C@@H]2NC(=O)Nc2ccc(N3CCOCC3)nc2)cn1 +480865,Cn1cc([C@H]2OCCC[C@@H]2NC(=O)Nc2cnc(N3CCOCC3)cc2)cn1,385.19936,[M-H]-,30.0,val,Cn1cc([C@H]2OCCC[C@@H]2NC(=O)Nc2ccc(N3CCOCC3)nc2)cn1 +480866,Cn1cc([C@H]2OCCC[C@@H]2NC(=O)Nc2cnc(N3CCOCC3)cc2)cn1,421.17604,[M+Cl]-,20.0,val,Cn1cc([C@H]2OCCC[C@@H]2NC(=O)Nc2ccc(N3CCOCC3)nc2)cn1 +480867,Cn1cc([C@H]2OCCC[C@@H]2NC(=O)Nc2cnc(N3CCOCC3)cc2)cn1,421.17604,[M+Cl]-,15.0,val,Cn1cc([C@H]2OCCC[C@@H]2NC(=O)Nc2ccc(N3CCOCC3)nc2)cn1 +480868,Cn1cc([C@H]2OCCC[C@@H]2NC(=O)Nc2cnc(N3CCOCC3)cc2)cn1,421.17604,[M+Cl]-,20.0,val,Cn1cc([C@H]2OCCC[C@@H]2NC(=O)Nc2ccc(N3CCOCC3)nc2)cn1 +480869,Cn1cc([C@H]2OCCC[C@@H]2NC(=O)Nc2cnc(N3CCOCC3)cc2)cn1,431.20484,[M+FA]-,20.0,val,Cn1cc([C@H]2OCCC[C@@H]2NC(=O)Nc2ccc(N3CCOCC3)nc2)cn1 +480870,Cn1cc([C@H]2OCCC[C@@H]2NC(=O)Nc2cnc(N3CCOCC3)cc2)cn1,431.20484,[M+FA]-,20.0,val,Cn1cc([C@H]2OCCC[C@@H]2NC(=O)Nc2ccc(N3CCOCC3)nc2)cn1 +480871,Cn1cc([C@H]2OCCC[C@@H]2NC(=O)Nc2cnc(N3CCOCC3)cc2)cn1,431.20484,[M+FA]-,60.0,val,Cn1cc([C@H]2OCCC[C@@H]2NC(=O)Nc2ccc(N3CCOCC3)nc2)cn1 +480872,Cn1cc([C@H]2OCCC[C@@H]2NC(=O)Nc2cnc(N3CCOCC3)cc2)cn1,431.20484,[M+FA]-,15.0,val,Cn1cc([C@H]2OCCC[C@@H]2NC(=O)Nc2ccc(N3CCOCC3)nc2)cn1 +480873,Cn1cc([C@H]2OCCC[C@@H]2NC(=O)Nc2cnc(N3CCOCC3)cc2)cn1,431.20484,[M+FA]-,20.0,val,Cn1cc([C@H]2OCCC[C@@H]2NC(=O)Nc2ccc(N3CCOCC3)nc2)cn1 +480874,Cn1cc([C@H]2OCCC[C@@H]2NC(=O)Nc2cnc(N3CCOCC3)cc2)cn1,431.20484,[M+FA]-,60.0,val,Cn1cc([C@H]2OCCC[C@@H]2NC(=O)Nc2ccc(N3CCOCC3)nc2)cn1 +480875,Cn1cc([C@H]2OCCC[C@@H]2NC(=O)Nc2cnc(N3CCOCC3)cc2)cn1,431.20484,[M+FA]-,15.0,val,Cn1cc([C@H]2OCCC[C@@H]2NC(=O)Nc2ccc(N3CCOCC3)nc2)cn1 +480876,Cn1cc([C@H]2OCCC[C@@H]2NC(=O)Nc2cnc(N3CCOCC3)cc2)cn1,431.20484,[M+FA]-,20.0,val,Cn1cc([C@H]2OCCC[C@@H]2NC(=O)Nc2ccc(N3CCOCC3)nc2)cn1 +480877,Cn1cc([C@H]2OCCC[C@@H]2NC(=O)Nc2cnc(N3CCOCC3)cc2)cn1,387.21391,[M+H]+,20.0,val,Cn1cc([C@H]2OCCC[C@@H]2NC(=O)Nc2ccc(N3CCOCC3)nc2)cn1 +480878,Cn1cc([C@H]2OCCC[C@@H]2NC(=O)Nc2cnc(N3CCOCC3)cc2)cn1,387.21391,[M+H]+,20.0,val,Cn1cc([C@H]2OCCC[C@@H]2NC(=O)Nc2ccc(N3CCOCC3)nc2)cn1 +480879,Cn1cc([C@H]2OCCC[C@@H]2NC(=O)Nc2cnc(N3CCOCC3)cc2)cn1,387.21391,[M+H]+,60.0,val,Cn1cc([C@H]2OCCC[C@@H]2NC(=O)Nc2ccc(N3CCOCC3)nc2)cn1 +480880,Cn1cc([C@H]2OCCC[C@@H]2NC(=O)Nc2cnc(N3CCOCC3)cc2)cn1,387.21391,[M+H]+,30.0,val,Cn1cc([C@H]2OCCC[C@@H]2NC(=O)Nc2ccc(N3CCOCC3)nc2)cn1 +480881,Cn1cc([C@H]2OCCC[C@@H]2NC(=O)Nc2cnc(N3CCOCC3)cc2)cn1,387.21391,[M+H]+,20.0,val,Cn1cc([C@H]2OCCC[C@@H]2NC(=O)Nc2ccc(N3CCOCC3)nc2)cn1 +480882,Cn1cc([C@H]2OCCC[C@@H]2NC(=O)Nc2cnc(N3CCOCC3)cc2)cn1,387.21391,[M+H]+,60.0,val,Cn1cc([C@H]2OCCC[C@@H]2NC(=O)Nc2ccc(N3CCOCC3)nc2)cn1 +480883,Cn1cc([C@H]2OCCC[C@@H]2NC(=O)Nc2cnc(N3CCOCC3)cc2)cn1,387.21391,[M+H]+,30.0,val,Cn1cc([C@H]2OCCC[C@@H]2NC(=O)Nc2ccc(N3CCOCC3)nc2)cn1 +480884,Cn1cc([C@H]2OCCC[C@@H]2NC(=O)Nc2cnc(N3CCOCC3)cc2)cn1,387.21391,[M+H]+,20.0,val,Cn1cc([C@H]2OCCC[C@@H]2NC(=O)Nc2ccc(N3CCOCC3)nc2)cn1 +480885,CC(C)C(O)P(=O)(OCc1ccccc1)c1ccc(N(C)C)cc1,348.17231,[M+H]+,20.0,val,CC(C)C(O)P(=O)(OCc1ccccc1)c1ccc(N(C)C)cc1 +480886,CC(C)C(O)P(=O)(OCc1ccccc1)c1ccc(N(C)C)cc1,348.17231,[M+H]+,20.0,val,CC(C)C(O)P(=O)(OCc1ccccc1)c1ccc(N(C)C)cc1 +480887,CC(C)C(O)P(=O)(OCc1ccccc1)c1ccc(N(C)C)cc1,348.17231,[M+H]+,60.0,val,CC(C)C(O)P(=O)(OCc1ccccc1)c1ccc(N(C)C)cc1 +480888,CC(C)C(O)P(=O)(OCc1ccccc1)c1ccc(N(C)C)cc1,348.17231,[M+H]+,15.0,val,CC(C)C(O)P(=O)(OCc1ccccc1)c1ccc(N(C)C)cc1 +480889,CC(C)C(O)P(=O)(OCc1ccccc1)c1ccc(N(C)C)cc1,348.17231,[M+H]+,20.0,val,CC(C)C(O)P(=O)(OCc1ccccc1)c1ccc(N(C)C)cc1 +480890,CC(C)C(O)P(=O)(OCc1ccccc1)c1ccc(N(C)C)cc1,348.17231,[M+H]+,60.0,val,CC(C)C(O)P(=O)(OCc1ccccc1)c1ccc(N(C)C)cc1 +480891,CC(C)C(O)P(=O)(OCc1ccccc1)c1ccc(N(C)C)cc1,348.17231,[M+H]+,15.0,val,CC(C)C(O)P(=O)(OCc1ccccc1)c1ccc(N(C)C)cc1 +480892,CC(C)C(O)P(=O)(OCc1ccccc1)c1ccc(N(C)C)cc1,348.17231,[M+H]+,20.0,val,CC(C)C(O)P(=O)(OCc1ccccc1)c1ccc(N(C)C)cc1 +480893,C=C(C)C(=O)OC1CC(CO)CCC/C(CO)=C/C2OC(=O)C(=C)C21,395.17114,[M+FA]-,20.0,val,C=C(C)C(=O)OC1CC(CO)CCC/C(CO)=C/C2OC(=O)C(=C)C21 +480894,C=C(C)C(=O)OC1CC(CO)CCC/C(CO)=C/C2OC(=O)C(=C)C21,395.17114,[M+FA]-,60.0,val,C=C(C)C(=O)OC1CC(CO)CCC/C(CO)=C/C2OC(=O)C(=C)C21 +480895,C=C(C)C(=O)OC1CC(CO)CCC/C(CO)=C/C2OC(=O)C(=C)C21,395.17114,[M+FA]-,15.0,val,C=C(C)C(=O)OC1CC(CO)CCC/C(CO)=C/C2OC(=O)C(=C)C21 +480896,C=C(C)C(=O)OC1CC(CO)CCC/C(CO)=C/C2OC(=O)C(=C)C21,395.17114,[M+FA]-,20.0,val,C=C(C)C(=O)OC1CC(CO)CCC/C(CO)=C/C2OC(=O)C(=C)C21 +480897,C=C(C)C(=O)OC1CC(CO)CCC/C(CO)=C/C2OC(=O)C(=C)C21,368.20676,[M+NH4]+,20.0,val,C=C(C)C(=O)OC1CC(CO)CCC/C(CO)=C/C2OC(=O)C(=C)C21 +480898,C=C(C)C(=O)OC1CC(CO)CCC/C(CO)=C/C2OC(=O)C(=C)C21,368.20676,[M+NH4]+,20.0,val,C=C(C)C(=O)OC1CC(CO)CCC/C(CO)=C/C2OC(=O)C(=C)C21 +480899,C=C(C)C(=O)OC1CC(CO)CCC/C(CO)=C/C2OC(=O)C(=C)C21,368.20676,[M+NH4]+,60.0,val,C=C(C)C(=O)OC1CC(CO)CCC/C(CO)=C/C2OC(=O)C(=C)C21 +480900,C=C(C)C(=O)OC1CC(CO)CCC/C(CO)=C/C2OC(=O)C(=C)C21,368.20676,[M+NH4]+,15.0,val,C=C(C)C(=O)OC1CC(CO)CCC/C(CO)=C/C2OC(=O)C(=C)C21 +480901,C=C(C)C(=O)OC1CC(CO)CCC/C(CO)=C/C2OC(=O)C(=C)C21,368.20676,[M+NH4]+,20.0,val,C=C(C)C(=O)OC1CC(CO)CCC/C(CO)=C/C2OC(=O)C(=C)C21 +480902,C=C(COC(=O)C(O)C(O)CO)C12OC1C1(C)C(=CC2=O)C(O)C(O)CC1C,397.15041,[M-H]-,20.0,val,C=C(COC(=O)C(O)C(O)CO)C12OC1C1(C)C(=CC2=O)C(O)C(O)CC1C +480903,C=C(COC(=O)C(O)C(O)CO)C12OC1C1(C)C(=CC2=O)C(O)C(O)CC1C,397.15041,[M-H]-,20.0,val,C=C(COC(=O)C(O)C(O)CO)C12OC1C1(C)C(=CC2=O)C(O)C(O)CC1C +480904,C=C(COC(=O)C(O)C(O)CO)C12OC1C1(C)C(=CC2=O)C(O)C(O)CC1C,397.15041,[M-H]-,60.0,val,C=C(COC(=O)C(O)C(O)CO)C12OC1C1(C)C(=CC2=O)C(O)C(O)CC1C +480905,C=C(COC(=O)C(O)C(O)CO)C12OC1C1(C)C(=CC2=O)C(O)C(O)CC1C,397.15041,[M-H]-,20.0,val,C=C(COC(=O)C(O)C(O)CO)C12OC1C1(C)C(=CC2=O)C(O)C(O)CC1C +480906,C=C(COC(=O)C(O)C(O)CO)C12OC1C1(C)C(=CC2=O)C(O)C(O)CC1C,397.15041,[M-H]-,45.0,val,C=C(COC(=O)C(O)C(O)CO)C12OC1C1(C)C(=CC2=O)C(O)C(O)CC1C +480907,C=C(COC(=O)C(O)C(O)CO)C12OC1C1(C)C(=CC2=O)C(O)C(O)CC1C,399.16496,[M+H]+,20.0,val,C=C(COC(=O)C(O)C(O)CO)C12OC1C1(C)C(=CC2=O)C(O)C(O)CC1C +480908,C=C(COC(=O)C(O)C(O)CO)C12OC1C1(C)C(=CC2=O)C(O)C(O)CC1C,399.16496,[M+H]+,20.0,val,C=C(COC(=O)C(O)C(O)CO)C12OC1C1(C)C(=CC2=O)C(O)C(O)CC1C +480909,C=C(COC(=O)C(O)C(O)CO)C12OC1C1(C)C(=CC2=O)C(O)C(O)CC1C,399.16496,[M+H]+,60.0,val,C=C(COC(=O)C(O)C(O)CO)C12OC1C1(C)C(=CC2=O)C(O)C(O)CC1C +480910,C=C(COC(=O)C(O)C(O)CO)C12OC1C1(C)C(=CC2=O)C(O)C(O)CC1C,399.16496,[M+H]+,15.0,val,C=C(COC(=O)C(O)C(O)CO)C12OC1C1(C)C(=CC2=O)C(O)C(O)CC1C +480911,C=C(COC(=O)C(O)C(O)CO)C12OC1C1(C)C(=CC2=O)C(O)C(O)CC1C,399.16496,[M+H]+,20.0,val,C=C(COC(=O)C(O)C(O)CO)C12OC1C1(C)C(=CC2=O)C(O)C(O)CC1C +480912,CN1c2cc(F)c(NC(=O)C3CCCN(C(=O)OC(C)(C)C)C3)cc2N(C)S1(=O)=O,441.16134,[M-H]-,20.0,val,CN1c2cc(F)c(NC(=O)C3CCCN(C(=O)OC(C)(C)C)C3)cc2N(C)S1(=O)=O +480913,CN1c2cc(F)c(NC(=O)C3CCCN(C(=O)OC(C)(C)C)C3)cc2N(C)S1(=O)=O,441.16134,[M-H]-,20.0,val,CN1c2cc(F)c(NC(=O)C3CCCN(C(=O)OC(C)(C)C)C3)cc2N(C)S1(=O)=O +480914,CN1c2cc(F)c(NC(=O)C3CCCN(C(=O)OC(C)(C)C)C3)cc2N(C)S1(=O)=O,441.16134,[M-H]-,60.0,val,CN1c2cc(F)c(NC(=O)C3CCCN(C(=O)OC(C)(C)C)C3)cc2N(C)S1(=O)=O +480915,CN1c2cc(F)c(NC(=O)C3CCCN(C(=O)OC(C)(C)C)C3)cc2N(C)S1(=O)=O,441.16134,[M-H]-,30.0,val,CN1c2cc(F)c(NC(=O)C3CCCN(C(=O)OC(C)(C)C)C3)cc2N(C)S1(=O)=O +480916,CN1c2cc(F)c(NC(=O)C3CCCN(C(=O)OC(C)(C)C)C3)cc2N(C)S1(=O)=O,441.16134,[M-H]-,20.0,val,CN1c2cc(F)c(NC(=O)C3CCCN(C(=O)OC(C)(C)C)C3)cc2N(C)S1(=O)=O +480917,CN1c2cc(F)c(NC(=O)C3CCCN(C(=O)OC(C)(C)C)C3)cc2N(C)S1(=O)=O,477.13802,[M+Cl]-,20.0,val,CN1c2cc(F)c(NC(=O)C3CCCN(C(=O)OC(C)(C)C)C3)cc2N(C)S1(=O)=O +480918,CN1c2cc(F)c(NC(=O)C3CCCN(C(=O)OC(C)(C)C)C3)cc2N(C)S1(=O)=O,477.13802,[M+Cl]-,20.0,val,CN1c2cc(F)c(NC(=O)C3CCCN(C(=O)OC(C)(C)C)C3)cc2N(C)S1(=O)=O +480919,CN1c2cc(F)c(NC(=O)C3CCCN(C(=O)OC(C)(C)C)C3)cc2N(C)S1(=O)=O,477.13802,[M+Cl]-,60.0,val,CN1c2cc(F)c(NC(=O)C3CCCN(C(=O)OC(C)(C)C)C3)cc2N(C)S1(=O)=O +480920,CN1c2cc(F)c(NC(=O)C3CCCN(C(=O)OC(C)(C)C)C3)cc2N(C)S1(=O)=O,477.13802,[M+Cl]-,15.0,val,CN1c2cc(F)c(NC(=O)C3CCCN(C(=O)OC(C)(C)C)C3)cc2N(C)S1(=O)=O +480921,CN1c2cc(F)c(NC(=O)C3CCCN(C(=O)OC(C)(C)C)C3)cc2N(C)S1(=O)=O,477.13802,[M+Cl]-,20.0,val,CN1c2cc(F)c(NC(=O)C3CCCN(C(=O)OC(C)(C)C)C3)cc2N(C)S1(=O)=O +480922,CN1c2cc(F)c(NC(=O)C3CCCN(C(=O)OC(C)(C)C)C3)cc2N(C)S1(=O)=O,487.16682,[M+FA]-,20.0,val,CN1c2cc(F)c(NC(=O)C3CCCN(C(=O)OC(C)(C)C)C3)cc2N(C)S1(=O)=O +480923,CN1c2cc(F)c(NC(=O)C3CCCN(C(=O)OC(C)(C)C)C3)cc2N(C)S1(=O)=O,487.16682,[M+FA]-,20.0,val,CN1c2cc(F)c(NC(=O)C3CCCN(C(=O)OC(C)(C)C)C3)cc2N(C)S1(=O)=O +480924,CN1c2cc(F)c(NC(=O)C3CCCN(C(=O)OC(C)(C)C)C3)cc2N(C)S1(=O)=O,487.16682,[M+FA]-,60.0,val,CN1c2cc(F)c(NC(=O)C3CCCN(C(=O)OC(C)(C)C)C3)cc2N(C)S1(=O)=O +480925,CN1c2cc(F)c(NC(=O)C3CCCN(C(=O)OC(C)(C)C)C3)cc2N(C)S1(=O)=O,487.16682,[M+FA]-,15.0,val,CN1c2cc(F)c(NC(=O)C3CCCN(C(=O)OC(C)(C)C)C3)cc2N(C)S1(=O)=O +480926,CN1c2cc(F)c(NC(=O)C3CCCN(C(=O)OC(C)(C)C)C3)cc2N(C)S1(=O)=O,487.16682,[M+FA]-,20.0,val,CN1c2cc(F)c(NC(=O)C3CCCN(C(=O)OC(C)(C)C)C3)cc2N(C)S1(=O)=O +480927,CC(C)(C)c1cc(N2CCN(Cc3csc(C4CC4)n3)CC2)ncn1,358.20599,[M+H]+,20.0,val,CC(C)(C)c1cc(N2CCN(Cc3csc(C4CC4)n3)CC2)ncn1 +480928,CC(C)(C)c1cc(N2CCN(Cc3csc(C4CC4)n3)CC2)ncn1,358.20599,[M+H]+,20.0,val,CC(C)(C)c1cc(N2CCN(Cc3csc(C4CC4)n3)CC2)ncn1 +480929,CC(C)(C)c1cc(N2CCN(Cc3csc(C4CC4)n3)CC2)ncn1,358.20599,[M+H]+,45.0,val,CC(C)(C)c1cc(N2CCN(Cc3csc(C4CC4)n3)CC2)ncn1 +480930,CC(C)(C)c1cc(N2CCN(Cc3csc(C4CC4)n3)CC2)ncn1,358.20599,[M+H]+,60.0,val,CC(C)(C)c1cc(N2CCN(Cc3csc(C4CC4)n3)CC2)ncn1 +480931,CC(C)(C)c1cc(N2CCN(Cc3csc(C4CC4)n3)CC2)ncn1,358.20599,[M+H]+,20.0,val,CC(C)(C)c1cc(N2CCN(Cc3csc(C4CC4)n3)CC2)ncn1 +480932,CC(C)(C)c1cc(N2CCN(Cc3csc(C4CC4)n3)CC2)ncn1,358.20599,[M+H]+,45.0,val,CC(C)(C)c1cc(N2CCN(Cc3csc(C4CC4)n3)CC2)ncn1 +480933,CC(C)(C)c1cc(N2CCN(Cc3csc(C4CC4)n3)CC2)ncn1,358.20599,[M+H]+,20.0,val,CC(C)(C)c1cc(N2CCN(Cc3csc(C4CC4)n3)CC2)ncn1 +480934,CC(C)(C)c1cc(N2CCN(Cc3csc(C4CC4)n3)CC2)ncn1,358.20599,[M+H]+,60.0,val,CC(C)(C)c1cc(N2CCN(Cc3csc(C4CC4)n3)CC2)ncn1 +480935,C[S+]([O-])Cc1cccc(NC(=O)C2CCC3CCCCC3C2)c1,332.16897,[M-H]-,20.0,val,C[S+]([O-])Cc1cccc(NC(=O)C2CCC3CCCCC3C2)c1 +480936,C[S+]([O-])Cc1cccc(NC(=O)C2CCC3CCCCC3C2)c1,332.16897,[M-H]-,20.0,val,C[S+]([O-])Cc1cccc(NC(=O)C2CCC3CCCCC3C2)c1 +480937,C[S+]([O-])Cc1cccc(NC(=O)C2CCC3CCCCC3C2)c1,332.16897,[M-H]-,60.0,val,C[S+]([O-])Cc1cccc(NC(=O)C2CCC3CCCCC3C2)c1 +480938,C[S+]([O-])Cc1cccc(NC(=O)C2CCC3CCCCC3C2)c1,332.16897,[M-H]-,30.0,val,C[S+]([O-])Cc1cccc(NC(=O)C2CCC3CCCCC3C2)c1 +480939,C[S+]([O-])Cc1cccc(NC(=O)C2CCC3CCCCC3C2)c1,332.16897,[M-H]-,20.0,val,C[S+]([O-])Cc1cccc(NC(=O)C2CCC3CCCCC3C2)c1 +480940,C[S+]([O-])Cc1cccc(NC(=O)C2CCC3CCCCC3C2)c1,368.14565,[M+Cl]-,20.0,val,C[S+]([O-])Cc1cccc(NC(=O)C2CCC3CCCCC3C2)c1 +480941,C[S+]([O-])Cc1cccc(NC(=O)C2CCC3CCCCC3C2)c1,378.17445,[M+FA]-,20.0,val,C[S+]([O-])Cc1cccc(NC(=O)C2CCC3CCCCC3C2)c1 +480942,C[S+]([O-])Cc1cccc(NC(=O)C2CCC3CCCCC3C2)c1,378.17445,[M+FA]-,20.0,val,C[S+]([O-])Cc1cccc(NC(=O)C2CCC3CCCCC3C2)c1 +480943,C[S+]([O-])Cc1cccc(NC(=O)C2CCC3CCCCC3C2)c1,378.17445,[M+FA]-,60.0,val,C[S+]([O-])Cc1cccc(NC(=O)C2CCC3CCCCC3C2)c1 +480944,C[S+]([O-])Cc1cccc(NC(=O)C2CCC3CCCCC3C2)c1,378.17445,[M+FA]-,15.0,val,C[S+]([O-])Cc1cccc(NC(=O)C2CCC3CCCCC3C2)c1 +480945,C[S+]([O-])Cc1cccc(NC(=O)C2CCC3CCCCC3C2)c1,378.17445,[M+FA]-,20.0,val,C[S+]([O-])Cc1cccc(NC(=O)C2CCC3CCCCC3C2)c1 +480946,C[S+]([O-])Cc1cccc(NC(=O)C2CCC3CCCCC3C2)c1,334.18353,[M+H]+,20.0,val,C[S+]([O-])Cc1cccc(NC(=O)C2CCC3CCCCC3C2)c1 +480947,C[S+]([O-])Cc1cccc(NC(=O)C2CCC3CCCCC3C2)c1,334.18353,[M+H]+,20.0,val,C[S+]([O-])Cc1cccc(NC(=O)C2CCC3CCCCC3C2)c1 +480948,C[S+]([O-])Cc1cccc(NC(=O)C2CCC3CCCCC3C2)c1,334.18353,[M+H]+,60.0,val,C[S+]([O-])Cc1cccc(NC(=O)C2CCC3CCCCC3C2)c1 +480949,C[S+]([O-])Cc1cccc(NC(=O)C2CCC3CCCCC3C2)c1,334.18353,[M+H]+,30.0,val,C[S+]([O-])Cc1cccc(NC(=O)C2CCC3CCCCC3C2)c1 +480950,C[S+]([O-])Cc1cccc(NC(=O)C2CCC3CCCCC3C2)c1,334.18353,[M+H]+,20.0,val,C[S+]([O-])Cc1cccc(NC(=O)C2CCC3CCCCC3C2)c1 +480951,CCOC(=O)C1CCN(CC(O)COc2ccc(C(C)=O)cc2)CC1,350.1962,[M+H]+,20.0,val,CCOC(=O)C1CCN(CC(O)COc2ccc(C(C)=O)cc2)CC1 +480952,CCOC(=O)C1CCN(CC(O)COc2ccc(C(C)=O)cc2)CC1,350.1962,[M+H]+,20.0,val,CCOC(=O)C1CCN(CC(O)COc2ccc(C(C)=O)cc2)CC1 +480953,CCOC(=O)C1CCN(CC(O)COc2ccc(C(C)=O)cc2)CC1,350.1962,[M+H]+,45.0,val,CCOC(=O)C1CCN(CC(O)COc2ccc(C(C)=O)cc2)CC1 +480954,CCOC(=O)C1CCN(CC(O)COc2ccc(C(C)=O)cc2)CC1,350.1962,[M+H]+,60.0,val,CCOC(=O)C1CCN(CC(O)COc2ccc(C(C)=O)cc2)CC1 +480955,CCOC(=O)C1CCN(CC(O)COc2ccc(C(C)=O)cc2)CC1,350.1962,[M+H]+,20.0,val,CCOC(=O)C1CCN(CC(O)COc2ccc(C(C)=O)cc2)CC1 +480956,CCOC(=O)C1CCN(CC(O)COc2ccc(C(C)=O)cc2)CC1,350.1962,[M+H]+,60.0,val,CCOC(=O)C1CCN(CC(O)COc2ccc(C(C)=O)cc2)CC1 +480957,CCOC(=O)C1CCN(CC(O)COc2ccc(C(C)=O)cc2)CC1,350.1962,[M+H]+,45.0,val,CCOC(=O)C1CCN(CC(O)COc2ccc(C(C)=O)cc2)CC1 +480958,CCOC(=O)C1CCN(CC(O)COc2ccc(C(C)=O)cc2)CC1,350.1962,[M+H]+,20.0,val,CCOC(=O)C1CCN(CC(O)COc2ccc(C(C)=O)cc2)CC1 +480959,CCOC(=O)C1CCCN(C(=O)c2ccc(OCC)c(OCC)c2)C1,350.1962,[M+H]+,20.0,val,CCOC(=O)C1CCCN(C(=O)c2ccc(OCC)c(OCC)c2)C1 +480960,CCOC(=O)C1CCCN(C(=O)c2ccc(OCC)c(OCC)c2)C1,350.1962,[M+H]+,20.0,val,CCOC(=O)C1CCCN(C(=O)c2ccc(OCC)c(OCC)c2)C1 +480961,CCOC(=O)C1CCCN(C(=O)c2ccc(OCC)c(OCC)c2)C1,350.1962,[M+H]+,60.0,val,CCOC(=O)C1CCCN(C(=O)c2ccc(OCC)c(OCC)c2)C1 +480962,CCOC(=O)C1CCCN(C(=O)c2ccc(OCC)c(OCC)c2)C1,350.1962,[M+H]+,30.0,val,CCOC(=O)C1CCCN(C(=O)c2ccc(OCC)c(OCC)c2)C1 +480963,CCOC(=O)C1CCCN(C(=O)c2ccc(OCC)c(OCC)c2)C1,350.1962,[M+H]+,20.0,val,CCOC(=O)C1CCCN(C(=O)c2ccc(OCC)c(OCC)c2)C1 +480964,CCOC(=O)C1CCCN(C(=O)c2ccc(OCC)c(OCC)c2)C1,350.1962,[M+H]+,60.0,val,CCOC(=O)C1CCCN(C(=O)c2ccc(OCC)c(OCC)c2)C1 +480965,CCOC(=O)C1CCCN(C(=O)c2ccc(OCC)c(OCC)c2)C1,350.1962,[M+H]+,30.0,val,CCOC(=O)C1CCCN(C(=O)c2ccc(OCC)c(OCC)c2)C1 +480966,CCOC(=O)C1CCCN(C(=O)c2ccc(OCC)c(OCC)c2)C1,350.1962,[M+H]+,20.0,val,CCOC(=O)C1CCCN(C(=O)c2ccc(OCC)c(OCC)c2)C1 +480967,COCCN(C(=O)C1CC(C)(C)Oc2ccccc21)C1CCS(=O)(=O)C1,382.16827,[M+H]+,20.0,val,COCCN(C(=O)C1CC(C)(C)Oc2ccccc21)C1CCS(=O)(=O)C1 +480968,COCCN(C(=O)C1CC(C)(C)Oc2ccccc21)C1CCS(=O)(=O)C1,382.16827,[M+H]+,20.0,val,COCCN(C(=O)C1CC(C)(C)Oc2ccccc21)C1CCS(=O)(=O)C1 +480969,COCCN(C(=O)C1CC(C)(C)Oc2ccccc21)C1CCS(=O)(=O)C1,382.16827,[M+H]+,60.0,val,COCCN(C(=O)C1CC(C)(C)Oc2ccccc21)C1CCS(=O)(=O)C1 +480970,COCCN(C(=O)C1CC(C)(C)Oc2ccccc21)C1CCS(=O)(=O)C1,382.16827,[M+H]+,30.0,val,COCCN(C(=O)C1CC(C)(C)Oc2ccccc21)C1CCS(=O)(=O)C1 +480971,COCCN(C(=O)C1CC(C)(C)Oc2ccccc21)C1CCS(=O)(=O)C1,382.16827,[M+H]+,20.0,val,COCCN(C(=O)C1CC(C)(C)Oc2ccccc21)C1CCS(=O)(=O)C1 +480972,COCCN(C(=O)C1CC(C)(C)Oc2ccccc21)C1CCS(=O)(=O)C1,382.16827,[M+H]+,60.0,val,COCCN(C(=O)C1CC(C)(C)Oc2ccccc21)C1CCS(=O)(=O)C1 +480973,COCCN(C(=O)C1CC(C)(C)Oc2ccccc21)C1CCS(=O)(=O)C1,382.16827,[M+H]+,30.0,val,COCCN(C(=O)C1CC(C)(C)Oc2ccccc21)C1CCS(=O)(=O)C1 +480974,COCCN(C(=O)C1CC(C)(C)Oc2ccccc21)C1CCS(=O)(=O)C1,382.16827,[M+H]+,20.0,val,COCCN(C(=O)C1CC(C)(C)Oc2ccccc21)C1CCS(=O)(=O)C1 +480975,COCCN(C(=O)C1CC(C)(C)Oc2ccccc21)C1CCS(=O)(=O)C1,399.19482,[M+NH4]+,20.0,val,COCCN(C(=O)C1CC(C)(C)Oc2ccccc21)C1CCS(=O)(=O)C1 +480976,COCCN(C(=O)C1CC(C)(C)Oc2ccccc21)C1CCS(=O)(=O)C1,399.19482,[M+NH4]+,20.0,val,COCCN(C(=O)C1CC(C)(C)Oc2ccccc21)C1CCS(=O)(=O)C1 +480977,COCCN(C(=O)C1CC(C)(C)Oc2ccccc21)C1CCS(=O)(=O)C1,399.19482,[M+NH4]+,60.0,val,COCCN(C(=O)C1CC(C)(C)Oc2ccccc21)C1CCS(=O)(=O)C1 +480978,COCCN(C(=O)C1CC(C)(C)Oc2ccccc21)C1CCS(=O)(=O)C1,399.19482,[M+NH4]+,15.0,val,COCCN(C(=O)C1CC(C)(C)Oc2ccccc21)C1CCS(=O)(=O)C1 +480979,COCCN(C(=O)C1CC(C)(C)Oc2ccccc21)C1CCS(=O)(=O)C1,399.19482,[M+NH4]+,20.0,val,COCCN(C(=O)C1CC(C)(C)Oc2ccccc21)C1CCS(=O)(=O)C1 +480980,CCc1c(C)sc(NC(=O)C2CCCCC2C(=O)O)c1C(=O)OC(C)C,380.15372,[M-H]-,20.0,val,CCc1c(C)sc(NC(=O)C2CCCCC2C(=O)O)c1C(=O)OC(C)C +480981,CCc1c(C)sc(NC(=O)C2CCCCC2C(=O)O)c1C(=O)OC(C)C,380.15372,[M-H]-,20.0,val,CCc1c(C)sc(NC(=O)C2CCCCC2C(=O)O)c1C(=O)OC(C)C +480982,CCc1c(C)sc(NC(=O)C2CCCCC2C(=O)O)c1C(=O)OC(C)C,380.15372,[M-H]-,60.0,val,CCc1c(C)sc(NC(=O)C2CCCCC2C(=O)O)c1C(=O)OC(C)C +480983,CCc1c(C)sc(NC(=O)C2CCCCC2C(=O)O)c1C(=O)OC(C)C,380.15372,[M-H]-,30.0,val,CCc1c(C)sc(NC(=O)C2CCCCC2C(=O)O)c1C(=O)OC(C)C +480984,CCc1c(C)sc(NC(=O)C2CCCCC2C(=O)O)c1C(=O)OC(C)C,380.15372,[M-H]-,20.0,val,CCc1c(C)sc(NC(=O)C2CCCCC2C(=O)O)c1C(=O)OC(C)C +480985,CCc1c(C)sc(NC(=O)C2CCCCC2C(=O)O)c1C(=O)OC(C)C,380.15372,[M-H]-,30.0,val,CCc1c(C)sc(NC(=O)C2CCCCC2C(=O)O)c1C(=O)OC(C)C +480986,CCc1c(C)sc(NC(=O)C2CCCCC2C(=O)O)c1C(=O)OC(C)C,380.15372,[M-H]-,20.0,val,CCc1c(C)sc(NC(=O)C2CCCCC2C(=O)O)c1C(=O)OC(C)C +480987,CCc1c(C)sc(NC(=O)C2CCCCC2C(=O)O)c1C(=O)OC(C)C,380.15372,[M-H]-,60.0,val,CCc1c(C)sc(NC(=O)C2CCCCC2C(=O)O)c1C(=O)OC(C)C +480988,CCc1c(C)sc(NC(=O)C2CCCCC2C(=O)O)c1C(=O)OC(C)C,382.16827,[M+H]+,20.0,val,CCc1c(C)sc(NC(=O)C2CCCCC2C(=O)O)c1C(=O)OC(C)C +480989,CCc1c(C)sc(NC(=O)C2CCCCC2C(=O)O)c1C(=O)OC(C)C,382.16827,[M+H]+,20.0,val,CCc1c(C)sc(NC(=O)C2CCCCC2C(=O)O)c1C(=O)OC(C)C +480990,CCc1c(C)sc(NC(=O)C2CCCCC2C(=O)O)c1C(=O)OC(C)C,382.16827,[M+H]+,60.0,val,CCc1c(C)sc(NC(=O)C2CCCCC2C(=O)O)c1C(=O)OC(C)C +480991,CCc1c(C)sc(NC(=O)C2CCCCC2C(=O)O)c1C(=O)OC(C)C,382.16827,[M+H]+,15.0,val,CCc1c(C)sc(NC(=O)C2CCCCC2C(=O)O)c1C(=O)OC(C)C +480992,CCc1c(C)sc(NC(=O)C2CCCCC2C(=O)O)c1C(=O)OC(C)C,382.16827,[M+H]+,20.0,val,CCc1c(C)sc(NC(=O)C2CCCCC2C(=O)O)c1C(=O)OC(C)C +480993,CCc1c(C)sc(NC(=O)C2CCCCC2C(=O)O)c1C(=O)OC(C)C,382.16827,[M+H]+,60.0,val,CCc1c(C)sc(NC(=O)C2CCCCC2C(=O)O)c1C(=O)OC(C)C +480994,CCc1c(C)sc(NC(=O)C2CCCCC2C(=O)O)c1C(=O)OC(C)C,382.16827,[M+H]+,20.0,val,CCc1c(C)sc(NC(=O)C2CCCCC2C(=O)O)c1C(=O)OC(C)C +480995,CCc1c(C)sc(NC(=O)C2CCCCC2C(=O)O)c1C(=O)OC(C)C,382.16827,[M+H]+,15.0,val,CCc1c(C)sc(NC(=O)C2CCCCC2C(=O)O)c1C(=O)OC(C)C +480996,CC(C)(O)CN1CCN(C(=O)NC2CC(c3ccc(Cl)cc3)C2)CC1,410.18521,[M+FA]-,20.0,val,CC(C)(O)CN1CCN(C(=O)NC2CC(c3ccc(Cl)cc3)C2)CC1 +480997,CC(C)(O)CN1CCN(C(=O)NC2CC(c3ccc(Cl)cc3)C2)CC1,410.18521,[M+FA]-,20.0,val,CC(C)(O)CN1CCN(C(=O)NC2CC(c3ccc(Cl)cc3)C2)CC1 +480998,CC(C)(O)CN1CCN(C(=O)NC2CC(c3ccc(Cl)cc3)C2)CC1,410.18521,[M+FA]-,60.0,val,CC(C)(O)CN1CCN(C(=O)NC2CC(c3ccc(Cl)cc3)C2)CC1 +480999,CC(C)(O)CN1CCN(C(=O)NC2CC(c3ccc(Cl)cc3)C2)CC1,410.18521,[M+FA]-,15.0,val,CC(C)(O)CN1CCN(C(=O)NC2CC(c3ccc(Cl)cc3)C2)CC1 +481000,CC(C)(O)CN1CCN(C(=O)NC2CC(c3ccc(Cl)cc3)C2)CC1,410.18521,[M+FA]-,20.0,val,CC(C)(O)CN1CCN(C(=O)NC2CC(c3ccc(Cl)cc3)C2)CC1 +481001,CC(C)(O)CN1CCN(C(=O)NC2CC(c3ccc(Cl)cc3)C2)CC1,366.19428,[M+H]+,20.0,val,CC(C)(O)CN1CCN(C(=O)NC2CC(c3ccc(Cl)cc3)C2)CC1 +481002,CC(C)(O)CN1CCN(C(=O)NC2CC(c3ccc(Cl)cc3)C2)CC1,366.19428,[M+H]+,20.0,val,CC(C)(O)CN1CCN(C(=O)NC2CC(c3ccc(Cl)cc3)C2)CC1 +481003,CC(C)(O)CN1CCN(C(=O)NC2CC(c3ccc(Cl)cc3)C2)CC1,366.19428,[M+H]+,15.0,val,CC(C)(O)CN1CCN(C(=O)NC2CC(c3ccc(Cl)cc3)C2)CC1 +481004,CC(C)(O)CN1CCN(C(=O)NC2CC(c3ccc(Cl)cc3)C2)CC1,366.19428,[M+H]+,60.0,val,CC(C)(O)CN1CCN(C(=O)NC2CC(c3ccc(Cl)cc3)C2)CC1 +481005,CC(C)(O)CN1CCN(C(=O)NC2CC(c3ccc(Cl)cc3)C2)CC1,366.19428,[M+H]+,30.0,val,CC(C)(O)CN1CCN(C(=O)NC2CC(c3ccc(Cl)cc3)C2)CC1 +481006,CC(C)(O)CN1CCN(C(=O)NC2CC(c3ccc(Cl)cc3)C2)CC1,366.19428,[M+H]+,20.0,val,CC(C)(O)CN1CCN(C(=O)NC2CC(c3ccc(Cl)cc3)C2)CC1 +481007,CC(C)(O)CN1CCN(C(=O)NC2CC(c3ccc(Cl)cc3)C2)CC1,366.19428,[M+H]+,60.0,val,CC(C)(O)CN1CCN(C(=O)NC2CC(c3ccc(Cl)cc3)C2)CC1 +481008,CC(C)(O)CN1CCN(C(=O)NC2CC(c3ccc(Cl)cc3)C2)CC1,366.19428,[M+H]+,20.0,val,CC(C)(O)CN1CCN(C(=O)NC2CC(c3ccc(Cl)cc3)C2)CC1 +481009,CO[C@@H]1[C@H](OC(=O)NC(=O)CCl)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C,400.15324,[M-H]-,20.0,val,CO[C@@H]1[C@H](OC(=O)NC(=O)CCl)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C +481010,CO[C@@H]1[C@H](OC(=O)NC(=O)CCl)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C,400.15324,[M-H]-,20.0,val,CO[C@@H]1[C@H](OC(=O)NC(=O)CCl)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C +481011,CO[C@@H]1[C@H](OC(=O)NC(=O)CCl)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C,400.15324,[M-H]-,60.0,val,CO[C@@H]1[C@H](OC(=O)NC(=O)CCl)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C +481012,CO[C@@H]1[C@H](OC(=O)NC(=O)CCl)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C,400.15324,[M-H]-,15.0,val,CO[C@@H]1[C@H](OC(=O)NC(=O)CCl)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C +481013,CO[C@@H]1[C@H](OC(=O)NC(=O)CCl)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C,400.15324,[M-H]-,20.0,val,CO[C@@H]1[C@H](OC(=O)NC(=O)CCl)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C +481014,CO[C@@H]1[C@H](OC(=O)NC(=O)CCl)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C,436.12992,[M+Cl]-,20.0,val,CO[C@@H]1[C@H](OC(=O)NC(=O)CCl)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C +481015,CO[C@@H]1[C@H](OC(=O)NC(=O)CCl)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C,436.12992,[M+Cl]-,20.0,val,CO[C@@H]1[C@H](OC(=O)NC(=O)CCl)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C +481016,CO[C@@H]1[C@H](OC(=O)NC(=O)CCl)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C,436.12992,[M+Cl]-,60.0,val,CO[C@@H]1[C@H](OC(=O)NC(=O)CCl)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C +481017,CO[C@@H]1[C@H](OC(=O)NC(=O)CCl)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C,436.12992,[M+Cl]-,15.0,val,CO[C@@H]1[C@H](OC(=O)NC(=O)CCl)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C +481018,CO[C@@H]1[C@H](OC(=O)NC(=O)CCl)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C,436.12992,[M+Cl]-,20.0,val,CO[C@@H]1[C@H](OC(=O)NC(=O)CCl)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C +481019,Cc1ccc(C)c(C(=O)NCC2(N3CCOCC3)CCSCC2)c1,349.19442,[M+H]+,20.0,val,Cc1ccc(C)c(C(=O)NCC2(N3CCOCC3)CCSCC2)c1 +481020,Cc1ccc(C)c(C(=O)NCC2(N3CCOCC3)CCSCC2)c1,349.19442,[M+H]+,20.0,val,Cc1ccc(C)c(C(=O)NCC2(N3CCOCC3)CCSCC2)c1 +481021,Cc1ccc(C)c(C(=O)NCC2(N3CCOCC3)CCSCC2)c1,349.19442,[M+H]+,60.0,val,Cc1ccc(C)c(C(=O)NCC2(N3CCOCC3)CCSCC2)c1 +481022,Cc1ccc(C)c(C(=O)NCC2(N3CCOCC3)CCSCC2)c1,349.19442,[M+H]+,30.0,val,Cc1ccc(C)c(C(=O)NCC2(N3CCOCC3)CCSCC2)c1 +481023,Cc1ccc(C)c(C(=O)NCC2(N3CCOCC3)CCSCC2)c1,349.19442,[M+H]+,20.0,val,Cc1ccc(C)c(C(=O)NCC2(N3CCOCC3)CCSCC2)c1 +481024,Cc1ccc(C)c(C(=O)NCC2(N3CCOCC3)CCSCC2)c1,349.19442,[M+H]+,60.0,val,Cc1ccc(C)c(C(=O)NCC2(N3CCOCC3)CCSCC2)c1 +481025,Cc1ccc(C)c(C(=O)NCC2(N3CCOCC3)CCSCC2)c1,349.19442,[M+H]+,30.0,val,Cc1ccc(C)c(C(=O)NCC2(N3CCOCC3)CCSCC2)c1 +481026,Cc1ccc(C)c(C(=O)NCC2(N3CCOCC3)CCSCC2)c1,349.19442,[M+H]+,20.0,val,Cc1ccc(C)c(C(=O)NCC2(N3CCOCC3)CCSCC2)c1 +481027,Cc1ccccc1OCC(=O)N1CCCN(C2CCSCC2)CC1,349.19442,[M+H]+,20.0,val,Cc1ccccc1OCC(=O)N1CCCN(C2CCSCC2)CC1 +481028,Cc1ccccc1OCC(=O)N1CCCN(C2CCSCC2)CC1,349.19442,[M+H]+,20.0,val,Cc1ccccc1OCC(=O)N1CCCN(C2CCSCC2)CC1 +481029,Cc1ccccc1OCC(=O)N1CCCN(C2CCSCC2)CC1,349.19442,[M+H]+,45.0,val,Cc1ccccc1OCC(=O)N1CCCN(C2CCSCC2)CC1 +481030,Cc1ccccc1OCC(=O)N1CCCN(C2CCSCC2)CC1,349.19442,[M+H]+,60.0,val,Cc1ccccc1OCC(=O)N1CCCN(C2CCSCC2)CC1 +481031,Cc1ccccc1OCC(=O)N1CCCN(C2CCSCC2)CC1,349.19442,[M+H]+,20.0,val,Cc1ccccc1OCC(=O)N1CCCN(C2CCSCC2)CC1 +481032,CN(C)C(=O)c1cc2c(s1)CCC(C(=O)NC1CCCCCC1)C2,349.19442,[M+H]+,20.0,val,CN(C)C(=O)c1cc2c(s1)CCC(C(=O)NC1CCCCCC1)C2 +481033,CN(C)C(=O)c1cc2c(s1)CCC(C(=O)NC1CCCCCC1)C2,349.19442,[M+H]+,20.0,val,CN(C)C(=O)c1cc2c(s1)CCC(C(=O)NC1CCCCCC1)C2 +481034,CN(C)C(=O)c1cc2c(s1)CCC(C(=O)NC1CCCCCC1)C2,349.19442,[M+H]+,60.0,val,CN(C)C(=O)c1cc2c(s1)CCC(C(=O)NC1CCCCCC1)C2 +481035,CN(C)C(=O)c1cc2c(s1)CCC(C(=O)NC1CCCCCC1)C2,349.19442,[M+H]+,30.0,val,CN(C)C(=O)c1cc2c(s1)CCC(C(=O)NC1CCCCCC1)C2 +481036,CN(C)C(=O)c1cc2c(s1)CCC(C(=O)NC1CCCCCC1)C2,349.19442,[M+H]+,20.0,val,CN(C)C(=O)c1cc2c(s1)CCC(C(=O)NC1CCCCCC1)C2 +481037,CN(C)C(=O)c1cc2c(s1)CCC(C(=O)NC1CCCCCC1)C2,349.19442,[M+H]+,45.0,val,CN(C)C(=O)c1cc2c(s1)CCC(C(=O)NC1CCCCCC1)C2 +481038,CN(C)C(=O)c1cc2c(s1)CCC(C(=O)NC1CCCCCC1)C2,349.19442,[M+H]+,60.0,val,CN(C)C(=O)c1cc2c(s1)CCC(C(=O)NC1CCCCCC1)C2 +481039,CN(C)C(=O)c1cc2c(s1)CCC(C(=O)NC1CCCCCC1)C2,349.19442,[M+H]+,20.0,val,CN(C)C(=O)c1cc2c(s1)CCC(C(=O)NC1CCCCCC1)C2 +481040,Cc1cccc(CC(=O)NCC2(N3CCOCC3)CCSCC2)c1,349.19442,[M+H]+,20.0,val,Cc1cccc(CC(=O)NCC2(N3CCOCC3)CCSCC2)c1 +481041,Cc1cccc(CC(=O)NCC2(N3CCOCC3)CCSCC2)c1,349.19442,[M+H]+,20.0,val,Cc1cccc(CC(=O)NCC2(N3CCOCC3)CCSCC2)c1 +481042,Cc1cccc(CC(=O)NCC2(N3CCOCC3)CCSCC2)c1,349.19442,[M+H]+,60.0,val,Cc1cccc(CC(=O)NCC2(N3CCOCC3)CCSCC2)c1 +481043,Cc1cccc(CC(=O)NCC2(N3CCOCC3)CCSCC2)c1,349.19442,[M+H]+,30.0,val,Cc1cccc(CC(=O)NCC2(N3CCOCC3)CCSCC2)c1 +481044,Cc1cccc(CC(=O)NCC2(N3CCOCC3)CCSCC2)c1,349.19442,[M+H]+,20.0,val,Cc1cccc(CC(=O)NCC2(N3CCOCC3)CCSCC2)c1 +481045,Cc1cccc(CC(=O)NCC2(N3CCOCC3)CCSCC2)c1,349.19442,[M+H]+,60.0,val,Cc1cccc(CC(=O)NCC2(N3CCOCC3)CCSCC2)c1 +481046,Cc1cccc(CC(=O)NCC2(N3CCOCC3)CCSCC2)c1,349.19442,[M+H]+,20.0,val,Cc1cccc(CC(=O)NCC2(N3CCOCC3)CCSCC2)c1 +481047,Cc1cccc(CC(=O)NCC2(N3CCOCC3)CCSCC2)c1,349.19442,[M+H]+,30.0,val,Cc1cccc(CC(=O)NCC2(N3CCOCC3)CCSCC2)c1 +481048,CC1(C)Cc2c(sc(Cn3cc(C4(O)CCOCC4)nn3)n2)C(C)(C)C1,377.20057,[M+H]+,20.0,val,CC1(C)Cc2nc(Cn3cc(C4(O)CCOCC4)nn3)sc2C(C)(C)C1 +481049,CC1(C)Cc2c(sc(Cn3cc(C4(O)CCOCC4)nn3)n2)C(C)(C)C1,377.20057,[M+H]+,20.0,val,CC1(C)Cc2nc(Cn3cc(C4(O)CCOCC4)nn3)sc2C(C)(C)C1 +481050,CC1(C)Cc2c(sc(Cn3cc(C4(O)CCOCC4)nn3)n2)C(C)(C)C1,377.20057,[M+H]+,60.0,val,CC1(C)Cc2nc(Cn3cc(C4(O)CCOCC4)nn3)sc2C(C)(C)C1 +481051,CC1(C)Cc2c(sc(Cn3cc(C4(O)CCOCC4)nn3)n2)C(C)(C)C1,377.20057,[M+H]+,30.0,val,CC1(C)Cc2nc(Cn3cc(C4(O)CCOCC4)nn3)sc2C(C)(C)C1 +481052,CC1(C)Cc2c(sc(Cn3cc(C4(O)CCOCC4)nn3)n2)C(C)(C)C1,377.20057,[M+H]+,20.0,val,CC1(C)Cc2nc(Cn3cc(C4(O)CCOCC4)nn3)sc2C(C)(C)C1 +481053,CC1(C)Cc2c(sc(Cn3cc(C4(O)CCOCC4)nn3)n2)C(C)(C)C1,377.20057,[M+H]+,60.0,val,CC1(C)Cc2nc(Cn3cc(C4(O)CCOCC4)nn3)sc2C(C)(C)C1 +481054,CC1(C)Cc2c(sc(Cn3cc(C4(O)CCOCC4)nn3)n2)C(C)(C)C1,377.20057,[M+H]+,30.0,val,CC1(C)Cc2nc(Cn3cc(C4(O)CCOCC4)nn3)sc2C(C)(C)C1 +481055,CC1(C)Cc2c(sc(Cn3cc(C4(O)CCOCC4)nn3)n2)C(C)(C)C1,377.20057,[M+H]+,20.0,val,CC1(C)Cc2nc(Cn3cc(C4(O)CCOCC4)nn3)sc2C(C)(C)C1 +481056,COc1cc(O[C@@H]2O[C@H](CO[C@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,463.14571,[M-H]-,20.0,val,COc1cc(O[C@@H]2O[C@H](CO[C@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O +481057,COc1cc(O[C@@H]2O[C@H](CO[C@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,463.14571,[M-H]-,20.0,val,COc1cc(O[C@@H]2O[C@H](CO[C@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O +481058,COc1cc(O[C@@H]2O[C@H](CO[C@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,463.14571,[M-H]-,60.0,val,COc1cc(O[C@@H]2O[C@H](CO[C@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O +481059,COc1cc(O[C@@H]2O[C@H](CO[C@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,463.14571,[M-H]-,30.0,val,COc1cc(O[C@@H]2O[C@H](CO[C@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O +481060,COc1cc(O[C@@H]2O[C@H](CO[C@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,463.14571,[M-H]-,20.0,val,COc1cc(O[C@@H]2O[C@H](CO[C@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O +481061,COc1cc(O[C@@H]2O[C@H](CO[C@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,509.15119,[M+FA]-,15.0,val,COc1cc(O[C@@H]2O[C@H](CO[C@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O +481062,COc1cc(O[C@@H]2O[C@H](CO[C@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,509.15119,[M+FA]-,15.0,val,COc1cc(O[C@@H]2O[C@H](CO[C@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O +481063,COc1cc(O[C@@H]2O[C@H](CO[C@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,509.15119,[M+FA]-,20.0,val,COc1cc(O[C@@H]2O[C@H](CO[C@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O +481064,COc1cc(O[C@@H]2O[C@H](CO[C@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,509.15119,[M+FA]-,60.0,val,COc1cc(O[C@@H]2O[C@H](CO[C@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O +481065,COc1cc(O[C@@H]2O[C@H](CO[C@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,509.15119,[M+FA]-,15.0,val,COc1cc(O[C@@H]2O[C@H](CO[C@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O +481066,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]([C@H](C)OC(C)=O)[C@@H]1CC(=O)O,463.14571,[M-H]-,20.0,val,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]([C@H](C)OC(C)=O)[C@@H]1CC(=O)O +481067,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]([C@H](C)OC(C)=O)[C@@H]1CC(=O)O,463.14571,[M-H]-,20.0,val,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]([C@H](C)OC(C)=O)[C@@H]1CC(=O)O +481068,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]([C@H](C)OC(C)=O)[C@@H]1CC(=O)O,463.14571,[M-H]-,60.0,val,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]([C@H](C)OC(C)=O)[C@@H]1CC(=O)O +481069,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]([C@H](C)OC(C)=O)[C@@H]1CC(=O)O,463.14571,[M-H]-,15.0,val,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]([C@H](C)OC(C)=O)[C@@H]1CC(=O)O +481070,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]([C@H](C)OC(C)=O)[C@@H]1CC(=O)O,463.14571,[M-H]-,20.0,val,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]([C@H](C)OC(C)=O)[C@@H]1CC(=O)O +481071,COc1c(OC)c(O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@H](O)[C@H]2O)cc(O)c1,463.14571,[M-H]-,20.0,val,COc1cc(O)cc(O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@H](O)[C@H]2O)c1OC +481072,COc1c(OC)c(O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@H](O)[C@H]2O)cc(O)c1,463.14571,[M-H]-,20.0,val,COc1cc(O)cc(O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@H](O)[C@H]2O)c1OC +481073,COc1c(OC)c(O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@H](O)[C@H]2O)cc(O)c1,463.14571,[M-H]-,60.0,val,COc1cc(O)cc(O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@H](O)[C@H]2O)c1OC +481074,COc1c(OC)c(O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@H](O)[C@H]2O)cc(O)c1,463.14571,[M-H]-,30.0,val,COc1cc(O)cc(O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@H](O)[C@H]2O)c1OC +481075,COc1c(OC)c(O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@H](O)[C@H]2O)cc(O)c1,463.14571,[M-H]-,20.0,val,COc1cc(O)cc(O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@H](O)[C@H]2O)c1OC +481076,COc1cc(O[C@@H]2O[C@H](CO[C@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,482.18681,[M+NH4]+,20.0,val,COc1cc(O[C@@H]2O[C@H](CO[C@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O +481077,COc1cc(O[C@@H]2O[C@H](CO[C@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,482.18681,[M+NH4]+,20.0,val,COc1cc(O[C@@H]2O[C@H](CO[C@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O +481078,COc1cc(O[C@@H]2O[C@H](CO[C@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,482.18681,[M+NH4]+,60.0,val,COc1cc(O[C@@H]2O[C@H](CO[C@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O +481079,COc1cc(O[C@@H]2O[C@H](CO[C@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,482.18681,[M+NH4]+,15.0,val,COc1cc(O[C@@H]2O[C@H](CO[C@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O +481080,COc1cc(O[C@@H]2O[C@H](CO[C@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,482.18681,[M+NH4]+,20.0,val,COc1cc(O[C@@H]2O[C@H](CO[C@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O +481081,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]([C@H](C)OC(C)=O)[C@@H]1CC(=O)O,482.18681,[M+NH4]+,20.0,val,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]([C@H](C)OC(C)=O)[C@@H]1CC(=O)O +481082,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]([C@H](C)OC(C)=O)[C@@H]1CC(=O)O,482.18681,[M+NH4]+,20.0,val,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]([C@H](C)OC(C)=O)[C@@H]1CC(=O)O +481083,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]([C@H](C)OC(C)=O)[C@@H]1CC(=O)O,482.18681,[M+NH4]+,60.0,val,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]([C@H](C)OC(C)=O)[C@@H]1CC(=O)O +481084,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]([C@H](C)OC(C)=O)[C@@H]1CC(=O)O,482.18681,[M+NH4]+,15.0,val,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]([C@H](C)OC(C)=O)[C@@H]1CC(=O)O +481085,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]([C@H](C)OC(C)=O)[C@@H]1CC(=O)O,482.18681,[M+NH4]+,20.0,val,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]([C@H](C)OC(C)=O)[C@@H]1CC(=O)O +481086,COc1c(OC)c(O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@H](O)[C@H]2O)cc(O)c1,482.18681,[M+NH4]+,20.0,val,COc1cc(O)cc(O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@H](O)[C@H]2O)c1OC +481087,COc1c(OC)c(O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@H](O)[C@H]2O)cc(O)c1,482.18681,[M+NH4]+,20.0,val,COc1cc(O)cc(O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@H](O)[C@H]2O)c1OC +481088,COc1c(OC)c(O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@H](O)[C@H]2O)cc(O)c1,482.18681,[M+NH4]+,60.0,val,COc1cc(O)cc(O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@H](O)[C@H]2O)c1OC +481089,COc1c(OC)c(O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@H](O)[C@H]2O)cc(O)c1,482.18681,[M+NH4]+,15.0,val,COc1cc(O)cc(O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@H](O)[C@H]2O)c1OC +481090,COc1c(OC)c(O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@H](O)[C@H]2O)cc(O)c1,482.18681,[M+NH4]+,20.0,val,COc1cc(O)cc(O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@H](O)[C@H]2O)c1OC +481091,CN1CCN(CC#CCOC2CCN(c3nc(C4CC4)ns3)CC2)CC1,376.21656,[M+H]+,20.0,val,CN1CCN(CC#CCOC2CCN(c3nc(C4CC4)ns3)CC2)CC1 +481092,CN1CCN(CC#CCOC2CCN(c3nc(C4CC4)ns3)CC2)CC1,376.21656,[M+H]+,20.0,val,CN1CCN(CC#CCOC2CCN(c3nc(C4CC4)ns3)CC2)CC1 +481093,CN1CCN(CC#CCOC2CCN(c3nc(C4CC4)ns3)CC2)CC1,376.21656,[M+H]+,45.0,val,CN1CCN(CC#CCOC2CCN(c3nc(C4CC4)ns3)CC2)CC1 +481094,CN1CCN(CC#CCOC2CCN(c3nc(C4CC4)ns3)CC2)CC1,376.21656,[M+H]+,60.0,val,CN1CCN(CC#CCOC2CCN(c3nc(C4CC4)ns3)CC2)CC1 +481095,CN1CCN(CC#CCOC2CCN(c3nc(C4CC4)ns3)CC2)CC1,376.21656,[M+H]+,20.0,val,CN1CCN(CC#CCOC2CCN(c3nc(C4CC4)ns3)CC2)CC1 +481096,CN1CCN(CC#CCOC2CCN(c3nc(C4CC4)ns3)CC2)CC1,376.21656,[M+H]+,20.0,val,CN1CCN(CC#CCOC2CCN(c3nc(C4CC4)ns3)CC2)CC1 +481097,CN1CCN(CC#CCOC2CCN(c3nc(C4CC4)ns3)CC2)CC1,376.21656,[M+H]+,60.0,val,CN1CCN(CC#CCOC2CCN(c3nc(C4CC4)ns3)CC2)CC1 +481098,CN1CCN(CC#CCOC2CCN(c3nc(C4CC4)ns3)CC2)CC1,376.21656,[M+H]+,45.0,val,CN1CCN(CC#CCOC2CCN(c3nc(C4CC4)ns3)CC2)CC1 +481099,CCC1(C)CN(C(=O)NCc2cc(N3CCCC3)nc(C)c2)CCO1,391.23508,[M+FA]-,20.0,val,CCC1(C)CN(C(=O)NCc2cc(C)nc(N3CCCC3)c2)CCO1 +481100,CCC1(C)CN(C(=O)NCc2cc(N3CCCC3)nc(C)c2)CCO1,391.23508,[M+FA]-,60.0,val,CCC1(C)CN(C(=O)NCc2cc(C)nc(N3CCCC3)c2)CCO1 +481101,CCC1(C)CN(C(=O)NCc2cc(N3CCCC3)nc(C)c2)CCO1,391.23508,[M+FA]-,15.0,val,CCC1(C)CN(C(=O)NCc2cc(C)nc(N3CCCC3)c2)CCO1 +481102,CCC1(C)CN(C(=O)NCc2cc(N3CCCC3)nc(C)c2)CCO1,391.23508,[M+FA]-,20.0,val,CCC1(C)CN(C(=O)NCc2cc(C)nc(N3CCCC3)c2)CCO1 +481103,CCC1(C)CN(C(=O)NCc2cc(N3CCCC3)nc(C)c2)CCO1,347.24415,[M+H]+,20.0,val,CCC1(C)CN(C(=O)NCc2cc(C)nc(N3CCCC3)c2)CCO1 +481104,CCC1(C)CN(C(=O)NCc2cc(N3CCCC3)nc(C)c2)CCO1,347.24415,[M+H]+,20.0,val,CCC1(C)CN(C(=O)NCc2cc(C)nc(N3CCCC3)c2)CCO1 +481105,CCC1(C)CN(C(=O)NCc2cc(N3CCCC3)nc(C)c2)CCO1,347.24415,[M+H]+,60.0,val,CCC1(C)CN(C(=O)NCc2cc(C)nc(N3CCCC3)c2)CCO1 +481106,CCC1(C)CN(C(=O)NCc2cc(N3CCCC3)nc(C)c2)CCO1,347.24415,[M+H]+,20.0,val,CCC1(C)CN(C(=O)NCc2cc(C)nc(N3CCCC3)c2)CCO1 +481107,CCC1(C)CN(C(=O)NCc2cc(N3CCCC3)nc(C)c2)CCO1,347.24415,[M+H]+,45.0,val,CCC1(C)CN(C(=O)NCc2cc(C)nc(N3CCCC3)c2)CCO1 +481108,CCC1(C)CN(C(=O)NCc2cc(N3CCCC3)nc(C)c2)CCO1,347.24415,[M+H]+,60.0,val,CCC1(C)CN(C(=O)NCc2cc(C)nc(N3CCCC3)c2)CCO1 +481109,CCC1(C)CN(C(=O)NCc2cc(N3CCCC3)nc(C)c2)CCO1,347.24415,[M+H]+,20.0,val,CCC1(C)CN(C(=O)NCc2cc(C)nc(N3CCCC3)c2)CCO1 +481110,CCC1(C)CN(C(=O)NCc2cc(N3CCCC3)nc(C)c2)CCO1,347.24415,[M+H]+,45.0,val,CCC1(C)CN(C(=O)NCc2cc(C)nc(N3CCCC3)c2)CCO1 +481111,Cn1cc(CN2CCN(C(=O)C3CCCO3)CC2)c(C2CCCC2)n1,347.24415,[M+H]+,20.0,val,Cn1cc(CN2CCN(C(=O)C3CCCO3)CC2)c(C2CCCC2)n1 +481112,Cn1cc(CN2CCN(C(=O)C3CCCO3)CC2)c(C2CCCC2)n1,347.24415,[M+H]+,20.0,val,Cn1cc(CN2CCN(C(=O)C3CCCO3)CC2)c(C2CCCC2)n1 +481113,Cn1cc(CN2CCN(C(=O)C3CCCO3)CC2)c(C2CCCC2)n1,347.24415,[M+H]+,60.0,val,Cn1cc(CN2CCN(C(=O)C3CCCO3)CC2)c(C2CCCC2)n1 +481114,Cn1cc(CN2CCN(C(=O)C3CCCO3)CC2)c(C2CCCC2)n1,347.24415,[M+H]+,30.0,val,Cn1cc(CN2CCN(C(=O)C3CCCO3)CC2)c(C2CCCC2)n1 +481115,Cn1cc(CN2CCN(C(=O)C3CCCO3)CC2)c(C2CCCC2)n1,347.24415,[M+H]+,20.0,val,Cn1cc(CN2CCN(C(=O)C3CCCO3)CC2)c(C2CCCC2)n1 +481116,Cn1cc(CN2CCN(C(=O)C3CCCO3)CC2)c(C2CCCC2)n1,347.24415,[M+H]+,60.0,val,Cn1cc(CN2CCN(C(=O)C3CCCO3)CC2)c(C2CCCC2)n1 +481117,CN(C)c1cccc(CNC(=O)C2CCCN(C(=O)C(C)(C)C)C2)n1,347.24415,[M+H]+,20.0,val,CN(C)c1cccc(CNC(=O)C2CCCN(C(=O)C(C)(C)C)C2)n1 +481118,CN(C)c1cccc(CNC(=O)C2CCCN(C(=O)C(C)(C)C)C2)n1,347.24415,[M+H]+,20.0,val,CN(C)c1cccc(CNC(=O)C2CCCN(C(=O)C(C)(C)C)C2)n1 +481119,CN(C)c1cccc(CNC(=O)C2CCCN(C(=O)C(C)(C)C)C2)n1,347.24415,[M+H]+,60.0,val,CN(C)c1cccc(CNC(=O)C2CCCN(C(=O)C(C)(C)C)C2)n1 +481120,CN(C)c1cccc(CNC(=O)C2CCCN(C(=O)C(C)(C)C)C2)n1,347.24415,[M+H]+,20.0,val,CN(C)c1cccc(CNC(=O)C2CCCN(C(=O)C(C)(C)C)C2)n1 +481121,CN(C)c1cccc(CNC(=O)C2CCCN(C(=O)C(C)(C)C)C2)n1,347.24415,[M+H]+,45.0,val,CN(C)c1cccc(CNC(=O)C2CCCN(C(=O)C(C)(C)C)C2)n1 +481122,CN(C)c1cccc(CNC(=O)C2CCCN(C(=O)C(C)(C)C)C2)n1,347.24415,[M+H]+,60.0,val,CN(C)c1cccc(CNC(=O)C2CCCN(C(=O)C(C)(C)C)C2)n1 +481123,CN(C)c1cccc(CNC(=O)C2CCCN(C(=O)C(C)(C)C)C2)n1,347.24415,[M+H]+,20.0,val,CN(C)c1cccc(CNC(=O)C2CCCN(C(=O)C(C)(C)C)C2)n1 +481124,CN(C)c1cccc(CNC(=O)C2CCCN(C(=O)C(C)(C)C)C2)n1,347.24415,[M+H]+,45.0,val,CN(C)c1cccc(CNC(=O)C2CCCN(C(=O)C(C)(C)C)C2)n1 +481125,CN(C)c1cccc(CNC(=O)C2CCCN(C(=O)C(C)(C)C)C2)n1,369.22609,[M+Na]+,20.0,val,CN(C)c1cccc(CNC(=O)C2CCCN(C(=O)C(C)(C)C)C2)n1 +481126,CC(C)(C)c1cn(C2CC3CCC(C2)N3C(=O)C2CCOCC2)nn1,347.24415,[M+H]+,20.0,val,CC(C)(C)c1cn(C2CC3CCC(C2)N3C(=O)C2CCOCC2)nn1 +481127,CC(C)(C)c1cn(C2CC3CCC(C2)N3C(=O)C2CCOCC2)nn1,347.24415,[M+H]+,20.0,val,CC(C)(C)c1cn(C2CC3CCC(C2)N3C(=O)C2CCOCC2)nn1 +481128,CC(C)(C)c1cn(C2CC3CCC(C2)N3C(=O)C2CCOCC2)nn1,347.24415,[M+H]+,60.0,val,CC(C)(C)c1cn(C2CC3CCC(C2)N3C(=O)C2CCOCC2)nn1 +481129,CC(C)(C)c1cn(C2CC3CCC(C2)N3C(=O)C2CCOCC2)nn1,347.24415,[M+H]+,30.0,val,CC(C)(C)c1cn(C2CC3CCC(C2)N3C(=O)C2CCOCC2)nn1 +481130,CC(C)(C)c1cn(C2CC3CCC(C2)N3C(=O)C2CCOCC2)nn1,347.24415,[M+H]+,20.0,val,CC(C)(C)c1cn(C2CC3CCC(C2)N3C(=O)C2CCOCC2)nn1 +481131,CC(C)(C)c1cn(C2CC3CCC(C2)N3C(=O)C2CCOCC2)nn1,347.24415,[M+H]+,30.0,val,CC(C)(C)c1cn(C2CC3CCC(C2)N3C(=O)C2CCOCC2)nn1 +481132,CC(C)(C)c1cn(C2CC3CCC(C2)N3C(=O)C2CCOCC2)nn1,347.24415,[M+H]+,60.0,val,CC(C)(C)c1cn(C2CC3CCC(C2)N3C(=O)C2CCOCC2)nn1 +481133,CC(C)(C)c1cn(C2CC3CCC(C2)N3C(=O)C2CCOCC2)nn1,347.24415,[M+H]+,20.0,val,CC(C)(C)c1cn(C2CC3CCC(C2)N3C(=O)C2CCOCC2)nn1 +481134,CCOc1cc(C(=O)N2CCC(N3CCN(C)CC3)CC2)ccc1N,347.24415,[M+H]+,20.0,val,CCOc1cc(C(=O)N2CCC(N3CCN(C)CC3)CC2)ccc1N +481135,CCOc1cc(C(=O)N2CCC(N3CCN(C)CC3)CC2)ccc1N,347.24415,[M+H]+,20.0,val,CCOc1cc(C(=O)N2CCC(N3CCN(C)CC3)CC2)ccc1N +481136,CCOc1cc(C(=O)N2CCC(N3CCN(C)CC3)CC2)ccc1N,347.24415,[M+H]+,60.0,val,CCOc1cc(C(=O)N2CCC(N3CCN(C)CC3)CC2)ccc1N +481137,CCOc1cc(C(=O)N2CCC(N3CCN(C)CC3)CC2)ccc1N,347.24415,[M+H]+,30.0,val,CCOc1cc(C(=O)N2CCC(N3CCN(C)CC3)CC2)ccc1N +481138,CCOc1cc(C(=O)N2CCC(N3CCN(C)CC3)CC2)ccc1N,347.24415,[M+H]+,20.0,val,CCOc1cc(C(=O)N2CCC(N3CCN(C)CC3)CC2)ccc1N +481139,CCOc1cc(C(=O)N2CCC(N3CCN(C)CC3)CC2)ccc1N,347.24415,[M+H]+,45.0,val,CCOc1cc(C(=O)N2CCC(N3CCN(C)CC3)CC2)ccc1N +481140,CCOc1cc(C(=O)N2CCC(N3CCN(C)CC3)CC2)ccc1N,347.24415,[M+H]+,60.0,val,CCOc1cc(C(=O)N2CCC(N3CCN(C)CC3)CC2)ccc1N +481141,CCOc1cc(C(=O)N2CCC(N3CCN(C)CC3)CC2)ccc1N,347.24415,[M+H]+,20.0,val,CCOc1cc(C(=O)N2CCC(N3CCN(C)CC3)CC2)ccc1N +481142,CCCNC(=O)[C@H]1O[C@@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)OC)[C@@H](C)CC,442.21949,[M+FA]-,20.0,val,CCCNC(=O)[C@H]1O[C@@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)OC)[C@@H](C)CC +481143,CCCNC(=O)[C@H]1O[C@@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)OC)[C@@H](C)CC,442.21949,[M+FA]-,20.0,val,CCCNC(=O)[C@H]1O[C@@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)OC)[C@@H](C)CC +481144,CCCNC(=O)[C@H]1O[C@@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)OC)[C@@H](C)CC,442.21949,[M+FA]-,60.0,val,CCCNC(=O)[C@H]1O[C@@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)OC)[C@@H](C)CC +481145,CCCNC(=O)[C@H]1O[C@@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)OC)[C@@H](C)CC,442.21949,[M+FA]-,15.0,val,CCCNC(=O)[C@H]1O[C@@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)OC)[C@@H](C)CC +481146,CCCNC(=O)[C@H]1O[C@@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)OC)[C@@H](C)CC,442.21949,[M+FA]-,20.0,val,CCCNC(=O)[C@H]1O[C@@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)OC)[C@@H](C)CC +481147,COc1cccc(OC)c1OCCOCCN1CC(C)CC(C)C1,338.23258,[M+H]+,20.0,val,COc1cccc(OC)c1OCCOCCN1CC(C)CC(C)C1 +481148,COc1cccc(OC)c1OCCOCCN1CC(C)CC(C)C1,338.23258,[M+H]+,20.0,val,COc1cccc(OC)c1OCCOCCN1CC(C)CC(C)C1 +481149,COc1cccc(OC)c1OCCOCCN1CC(C)CC(C)C1,338.23258,[M+H]+,60.0,val,COc1cccc(OC)c1OCCOCCN1CC(C)CC(C)C1 +481150,COc1cccc(OC)c1OCCOCCN1CC(C)CC(C)C1,338.23258,[M+H]+,20.0,val,COc1cccc(OC)c1OCCOCCN1CC(C)CC(C)C1 +481151,COc1cccc(OC)c1OCCOCCN1CC(C)CC(C)C1,338.23258,[M+H]+,45.0,val,COc1cccc(OC)c1OCCOCCN1CC(C)CC(C)C1 +481152,COc1cccc(OC)c1OCCOCCN1CC(C)CC(C)C1,338.23258,[M+H]+,60.0,val,COc1cccc(OC)c1OCCOCCN1CC(C)CC(C)C1 +481153,COc1cccc(OC)c1OCCOCCN1CC(C)CC(C)C1,338.23258,[M+H]+,20.0,val,COc1cccc(OC)c1OCCOCCN1CC(C)CC(C)C1 +481154,COc1cccc(OC)c1OCCOCCN1CC(C)CC(C)C1,338.23258,[M+H]+,45.0,val,COc1cccc(OC)c1OCCOCCN1CC(C)CC(C)C1 +481155,CN(CC12CC3CC(CC(C3)C1)C2)C(=O)CN1CCC(N)CC1,320.26964,[M+H]+,20.0,val,CN(CC12CC3CC(CC(C3)C1)C2)C(=O)CN1CCC(N)CC1 +481156,CN(CC12CC3CC(CC(C3)C1)C2)C(=O)CN1CCC(N)CC1,320.26964,[M+H]+,20.0,val,CN(CC12CC3CC(CC(C3)C1)C2)C(=O)CN1CCC(N)CC1 +481157,CN(CC12CC3CC(CC(C3)C1)C2)C(=O)CN1CCC(N)CC1,320.26964,[M+H]+,60.0,val,CN(CC12CC3CC(CC(C3)C1)C2)C(=O)CN1CCC(N)CC1 +481158,CN(CC12CC3CC(CC(C3)C1)C2)C(=O)CN1CCC(N)CC1,320.26964,[M+H]+,20.0,val,CN(CC12CC3CC(CC(C3)C1)C2)C(=O)CN1CCC(N)CC1 +481159,CN(CC12CC3CC(CC(C3)C1)C2)C(=O)CN1CCC(N)CC1,320.26964,[M+H]+,45.0,val,CN(CC12CC3CC(CC(C3)C1)C2)C(=O)CN1CCC(N)CC1 +481160,CN(CC12CC3CC(CC(C3)C1)C2)C(=O)CN1CCC(N)CC1,320.26964,[M+H]+,60.0,val,CN(CC12CC3CC(CC(C3)C1)C2)C(=O)CN1CCC(N)CC1 +481161,CN(CC12CC3CC(CC(C3)C1)C2)C(=O)CN1CCC(N)CC1,320.26964,[M+H]+,20.0,val,CN(CC12CC3CC(CC(C3)C1)C2)C(=O)CN1CCC(N)CC1 +481162,CN(CC12CC3CC(CC(C3)C1)C2)C(=O)CN1CCC(N)CC1,320.26964,[M+H]+,45.0,val,CN(CC12CC3CC(CC(C3)C1)C2)C(=O)CN1CCC(N)CC1 +481163,CCCCCCCCCCCCCCCC[N+](C)(C)C,284.33118,[M]+,20.0,val,CCCCCCCCCCCCCCCC[N+](C)(C)C +481164,CCCCCCCCCCCCCCCC[N+](C)(C)C,284.33118,[M]+,20.0,val,CCCCCCCCCCCCCCCC[N+](C)(C)C +481165,CCCCCCCCCCCCCCCC[N+](C)(C)C,284.33118,[M]+,60.0,val,CCCCCCCCCCCCCCCC[N+](C)(C)C +481166,CCCCCCCCCCCCCCCC[N+](C)(C)C,284.33118,[M]+,20.0,val,CCCCCCCCCCCCCCCC[N+](C)(C)C +481167,CCCCCCCCCCCCCCCC[N+](C)(C)C,284.33118,[M]+,60.0,val,CCCCCCCCCCCCCCCC[N+](C)(C)C +481168,CCCCCCCCCCCCCCCC[N+](C)(C)C,284.33118,[M]+,20.0,val,CCCCCCCCCCCCCCCC[N+](C)(C)C +481169,Oc1c(F)cc2ccccc2c1-c1c(O)c(F)cc2ccccc12,321.07326,[M-H]-,20.0,val,Oc1c(F)cc2ccccc2c1-c1c(O)c(F)cc2ccccc12 +481170,Oc1c(F)cc2ccccc2c1-c1c(O)c(F)cc2ccccc12,321.07326,[M-H]-,20.0,val,Oc1c(F)cc2ccccc2c1-c1c(O)c(F)cc2ccccc12 +481171,Oc1c(F)cc2ccccc2c1-c1c(O)c(F)cc2ccccc12,321.07326,[M-H]-,60.0,val,Oc1c(F)cc2ccccc2c1-c1c(O)c(F)cc2ccccc12 +481172,Oc1c(F)cc2ccccc2c1-c1c(O)c(F)cc2ccccc12,321.07326,[M-H]-,20.0,val,Oc1c(F)cc2ccccc2c1-c1c(O)c(F)cc2ccccc12 +481173,Oc1c(F)cc2ccccc2c1-c1c(O)c(F)cc2ccccc12,321.07326,[M-H]-,20.0,val,Oc1c(F)cc2ccccc2c1-c1c(O)c(F)cc2ccccc12 +481174,Oc1c(F)cc2ccccc2c1-c1c(O)c(F)cc2ccccc12,321.07326,[M-H]-,60.0,val,Oc1c(F)cc2ccccc2c1-c1c(O)c(F)cc2ccccc12 +481175,Fc1ccc(-c2c(-c3ccncc3)[nH]c(-c3c(F)cccc3F)n2)cc1,350.09106,[M-H]-,20.0,val,Fc1ccc(-c2nc(-c3c(F)cccc3F)[nH]c2-c2ccncc2)cc1 +481176,Fc1ccc(-c2c(-c3ccncc3)[nH]c(-c3c(F)cccc3F)n2)cc1,350.09106,[M-H]-,20.0,val,Fc1ccc(-c2nc(-c3c(F)cccc3F)[nH]c2-c2ccncc2)cc1 +481177,Fc1ccc(-c2c(-c3ccncc3)[nH]c(-c3c(F)cccc3F)n2)cc1,350.09106,[M-H]-,60.0,val,Fc1ccc(-c2nc(-c3c(F)cccc3F)[nH]c2-c2ccncc2)cc1 +481178,Fc1ccc(-c2c(-c3ccncc3)[nH]c(-c3c(F)cccc3F)n2)cc1,350.09106,[M-H]-,20.0,val,Fc1ccc(-c2nc(-c3c(F)cccc3F)[nH]c2-c2ccncc2)cc1 +481179,Fc1ccc(-c2c(-c3ccncc3)[nH]c(-c3c(F)cccc3F)n2)cc1,350.09106,[M-H]-,75.0,val,Fc1ccc(-c2nc(-c3c(F)cccc3F)[nH]c2-c2ccncc2)cc1 +481180,Fc1ccc(-c2c(-c3ccncc3)[nH]c(-c3c(F)cccc3F)n2)cc1,350.09106,[M-H]-,60.0,val,Fc1ccc(-c2nc(-c3c(F)cccc3F)[nH]c2-c2ccncc2)cc1 +481181,Fc1ccc(-c2c(-c3ccncc3)[nH]c(-c3c(F)cccc3F)n2)cc1,350.09106,[M-H]-,20.0,val,Fc1ccc(-c2nc(-c3c(F)cccc3F)[nH]c2-c2ccncc2)cc1 +481182,Fc1ccc(-c2c(-c3ccncc3)[nH]c(-c3c(F)cccc3F)n2)cc1,350.09106,[M-H]-,75.0,val,Fc1ccc(-c2nc(-c3c(F)cccc3F)[nH]c2-c2ccncc2)cc1 +481183,Fc1ccc(-c2c(-c3ccncc3)[nH]c(-c3c(F)cccc3F)n2)cc1,352.10561,[M+H]+,20.0,val,Fc1ccc(-c2nc(-c3c(F)cccc3F)[nH]c2-c2ccncc2)cc1 +481184,Fc1ccc(-c2c(-c3ccncc3)[nH]c(-c3c(F)cccc3F)n2)cc1,352.10561,[M+H]+,20.0,val,Fc1ccc(-c2nc(-c3c(F)cccc3F)[nH]c2-c2ccncc2)cc1 +481185,Fc1ccc(-c2c(-c3ccncc3)[nH]c(-c3c(F)cccc3F)n2)cc1,352.10561,[M+H]+,60.0,val,Fc1ccc(-c2nc(-c3c(F)cccc3F)[nH]c2-c2ccncc2)cc1 +481186,Fc1ccc(-c2c(-c3ccncc3)[nH]c(-c3c(F)cccc3F)n2)cc1,352.10561,[M+H]+,20.0,val,Fc1ccc(-c2nc(-c3c(F)cccc3F)[nH]c2-c2ccncc2)cc1 +481187,Fc1ccc(-c2c(-c3ccncc3)[nH]c(-c3c(F)cccc3F)n2)cc1,352.10561,[M+H]+,75.0,val,Fc1ccc(-c2nc(-c3c(F)cccc3F)[nH]c2-c2ccncc2)cc1 +481188,Fc1ccc(-c2c(-c3ccncc3)[nH]c(-c3c(F)cccc3F)n2)cc1,352.10561,[M+H]+,60.0,val,Fc1ccc(-c2nc(-c3c(F)cccc3F)[nH]c2-c2ccncc2)cc1 +481189,Fc1ccc(-c2c(-c3ccncc3)[nH]c(-c3c(F)cccc3F)n2)cc1,352.10561,[M+H]+,20.0,val,Fc1ccc(-c2nc(-c3c(F)cccc3F)[nH]c2-c2ccncc2)cc1 +481190,O=C(Nc1cn(Cc2c(C(F)(F)F)cc(C(F)(F)F)cc2)nc1)c1noc(-c2ccco2)c1,469.07408,[M-H]-,20.0,val,O=C(Nc1cnn(Cc2ccc(C(F)(F)F)cc2C(F)(F)F)c1)c1cc(-c2ccco2)on1 +481191,O=C(Nc1cn(Cc2c(C(F)(F)F)cc(C(F)(F)F)cc2)nc1)c1noc(-c2ccco2)c1,469.07408,[M-H]-,20.0,val,O=C(Nc1cnn(Cc2ccc(C(F)(F)F)cc2C(F)(F)F)c1)c1cc(-c2ccco2)on1 +481192,O=C(Nc1cn(Cc2c(C(F)(F)F)cc(C(F)(F)F)cc2)nc1)c1noc(-c2ccco2)c1,469.07408,[M-H]-,60.0,val,O=C(Nc1cnn(Cc2ccc(C(F)(F)F)cc2C(F)(F)F)c1)c1cc(-c2ccco2)on1 +481193,O=C(Nc1cn(Cc2c(C(F)(F)F)cc(C(F)(F)F)cc2)nc1)c1noc(-c2ccco2)c1,469.07408,[M-H]-,15.0,val,O=C(Nc1cnn(Cc2ccc(C(F)(F)F)cc2C(F)(F)F)c1)c1cc(-c2ccco2)on1 +481194,O=C(Nc1cn(Cc2c(C(F)(F)F)cc(C(F)(F)F)cc2)nc1)c1noc(-c2ccco2)c1,469.07408,[M-H]-,20.0,val,O=C(Nc1cnn(Cc2ccc(C(F)(F)F)cc2C(F)(F)F)c1)c1cc(-c2ccco2)on1 +481195,O=C(Nc1cn(Cc2c(C(F)(F)F)cc(C(F)(F)F)cc2)nc1)c1noc(-c2ccco2)c1,505.05076,[M+Cl]-,20.0,val,O=C(Nc1cnn(Cc2ccc(C(F)(F)F)cc2C(F)(F)F)c1)c1cc(-c2ccco2)on1 +481196,O=C(Nc1cn(Cc2c(C(F)(F)F)cc(C(F)(F)F)cc2)nc1)c1noc(-c2ccco2)c1,505.05076,[M+Cl]-,20.0,val,O=C(Nc1cnn(Cc2ccc(C(F)(F)F)cc2C(F)(F)F)c1)c1cc(-c2ccco2)on1 +481197,O=C(Nc1cn(Cc2c(C(F)(F)F)cc(C(F)(F)F)cc2)nc1)c1noc(-c2ccco2)c1,505.05076,[M+Cl]-,60.0,val,O=C(Nc1cnn(Cc2ccc(C(F)(F)F)cc2C(F)(F)F)c1)c1cc(-c2ccco2)on1 +481198,O=C(Nc1cn(Cc2c(C(F)(F)F)cc(C(F)(F)F)cc2)nc1)c1noc(-c2ccco2)c1,505.05076,[M+Cl]-,15.0,val,O=C(Nc1cnn(Cc2ccc(C(F)(F)F)cc2C(F)(F)F)c1)c1cc(-c2ccco2)on1 +481199,O=C(Nc1cn(Cc2c(C(F)(F)F)cc(C(F)(F)F)cc2)nc1)c1noc(-c2ccco2)c1,505.05076,[M+Cl]-,20.0,val,O=C(Nc1cnn(Cc2ccc(C(F)(F)F)cc2C(F)(F)F)c1)c1cc(-c2ccco2)on1 +481200,O=C(Nc1cn(Cc2c(C(F)(F)F)cc(C(F)(F)F)cc2)nc1)c1noc(-c2ccco2)c1,515.07956,[M+FA]-,20.0,val,O=C(Nc1cnn(Cc2ccc(C(F)(F)F)cc2C(F)(F)F)c1)c1cc(-c2ccco2)on1 +481201,O=C(Nc1cn(Cc2c(C(F)(F)F)cc(C(F)(F)F)cc2)nc1)c1noc(-c2ccco2)c1,515.07956,[M+FA]-,20.0,val,O=C(Nc1cnn(Cc2ccc(C(F)(F)F)cc2C(F)(F)F)c1)c1cc(-c2ccco2)on1 +481202,O=C(Nc1cn(Cc2c(C(F)(F)F)cc(C(F)(F)F)cc2)nc1)c1noc(-c2ccco2)c1,515.07956,[M+FA]-,60.0,val,O=C(Nc1cnn(Cc2ccc(C(F)(F)F)cc2C(F)(F)F)c1)c1cc(-c2ccco2)on1 +481203,O=C(Nc1cn(Cc2c(C(F)(F)F)cc(C(F)(F)F)cc2)nc1)c1noc(-c2ccco2)c1,515.07956,[M+FA]-,15.0,val,O=C(Nc1cnn(Cc2ccc(C(F)(F)F)cc2C(F)(F)F)c1)c1cc(-c2ccco2)on1 +481204,O=C(Nc1cn(Cc2c(C(F)(F)F)cc(C(F)(F)F)cc2)nc1)c1noc(-c2ccco2)c1,515.07956,[M+FA]-,20.0,val,O=C(Nc1cnn(Cc2ccc(C(F)(F)F)cc2C(F)(F)F)c1)c1cc(-c2ccco2)on1 +481205,O=C(Nc1cn(Cc2c(C(F)(F)F)cc(C(F)(F)F)cc2)nc1)c1noc(-c2ccco2)c1,471.08864,[M+H]+,20.0,val,O=C(Nc1cnn(Cc2ccc(C(F)(F)F)cc2C(F)(F)F)c1)c1cc(-c2ccco2)on1 +481206,O=C(Nc1cn(Cc2c(C(F)(F)F)cc(C(F)(F)F)cc2)nc1)c1noc(-c2ccco2)c1,471.08864,[M+H]+,20.0,val,O=C(Nc1cnn(Cc2ccc(C(F)(F)F)cc2C(F)(F)F)c1)c1cc(-c2ccco2)on1 +481207,O=C(Nc1cn(Cc2c(C(F)(F)F)cc(C(F)(F)F)cc2)nc1)c1noc(-c2ccco2)c1,471.08864,[M+H]+,60.0,val,O=C(Nc1cnn(Cc2ccc(C(F)(F)F)cc2C(F)(F)F)c1)c1cc(-c2ccco2)on1 +481208,O=C(Nc1cn(Cc2c(C(F)(F)F)cc(C(F)(F)F)cc2)nc1)c1noc(-c2ccco2)c1,471.08864,[M+H]+,20.0,val,O=C(Nc1cnn(Cc2ccc(C(F)(F)F)cc2C(F)(F)F)c1)c1cc(-c2ccco2)on1 +481209,O=C(Nc1cn(Cc2c(C(F)(F)F)cc(C(F)(F)F)cc2)nc1)c1noc(-c2ccco2)c1,471.08864,[M+H]+,45.0,val,O=C(Nc1cnn(Cc2ccc(C(F)(F)F)cc2C(F)(F)F)c1)c1cc(-c2ccco2)on1 +481210,O=C(Nc1cn(Cc2c(C(F)(F)F)cc(C(F)(F)F)cc2)nc1)c1noc(-c2ccco2)c1,471.08864,[M+H]+,60.0,val,O=C(Nc1cnn(Cc2ccc(C(F)(F)F)cc2C(F)(F)F)c1)c1cc(-c2ccco2)on1 +481211,O=C(Nc1cn(Cc2c(C(F)(F)F)cc(C(F)(F)F)cc2)nc1)c1noc(-c2ccco2)c1,471.08864,[M+H]+,20.0,val,O=C(Nc1cnn(Cc2ccc(C(F)(F)F)cc2C(F)(F)F)c1)c1cc(-c2ccco2)on1 +481212,O=C(Nc1cn(Cc2c(C(F)(F)F)cc(C(F)(F)F)cc2)nc1)c1noc(-c2ccco2)c1,471.08864,[M+H]+,45.0,val,O=C(Nc1cnn(Cc2ccc(C(F)(F)F)cc2C(F)(F)F)c1)c1cc(-c2ccco2)on1 +481213,CCc1nc2cc(-c3noc(-c4cc5ccccc5oc4=O)n3)ccc2o1,360.09788,[M+H]+,20.0,val,CCc1nc2cc(-c3noc(-c4cc5ccccc5oc4=O)n3)ccc2o1 +481214,CCc1nc2cc(-c3noc(-c4cc5ccccc5oc4=O)n3)ccc2o1,360.09788,[M+H]+,20.0,val,CCc1nc2cc(-c3noc(-c4cc5ccccc5oc4=O)n3)ccc2o1 +481215,CCc1nc2cc(-c3noc(-c4cc5ccccc5oc4=O)n3)ccc2o1,360.09788,[M+H]+,45.0,val,CCc1nc2cc(-c3noc(-c4cc5ccccc5oc4=O)n3)ccc2o1 +481216,CCc1nc2cc(-c3noc(-c4cc5ccccc5oc4=O)n3)ccc2o1,360.09788,[M+H]+,60.0,val,CCc1nc2cc(-c3noc(-c4cc5ccccc5oc4=O)n3)ccc2o1 +481217,CCc1nc2cc(-c3noc(-c4cc5ccccc5oc4=O)n3)ccc2o1,360.09788,[M+H]+,20.0,val,CCc1nc2cc(-c3noc(-c4cc5ccccc5oc4=O)n3)ccc2o1 +481218,O=C(CCCCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I,1138.50475,[M-H]-,20.0,val,O=C(CCCCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I +481219,O=C(CCCCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I,1138.50475,[M-H]-,20.0,val,O=C(CCCCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I +481220,O=C(CCCCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I,1138.50475,[M-H]-,60.0,val,O=C(CCCCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I +481221,O=C(CCCCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I,1138.50475,[M-H]-,15.0,val,O=C(CCCCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I +481222,O=C(CCCCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I,1138.50475,[M-H]-,20.0,val,O=C(CCCCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I +481223,O=C(CCCCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I,1138.50475,[M-H]-,60.0,val,O=C(CCCCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I +481224,O=C(CCCCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I,1138.50475,[M-H]-,15.0,val,O=C(CCCCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I +481225,O=C(CCCCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I,1138.50475,[M-H]-,20.0,val,O=C(CCCCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I +481226,O=C(CCCCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I,1140.5193,[M+H]+,20.0,val,O=C(CCCCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I +481227,O=C(CCCCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I,1140.5193,[M+H]+,20.0,val,O=C(CCCCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I +481228,O=C(CCCCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I,1140.5193,[M+H]+,60.0,val,O=C(CCCCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I +481229,O=C(CCCCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I,1140.5193,[M+H]+,60.0,val,O=C(CCCCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I +481230,O=C(CCCCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I,1138.50475,[M-H]-,20.0,val,O=C(CCCCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I +481231,O=C(CCCCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I,1138.50475,[M-H]-,20.0,val,O=C(CCCCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I +481232,O=C(CCCCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I,1138.50475,[M-H]-,60.0,val,O=C(CCCCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I +481233,O=C(CCCCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I,1138.50475,[M-H]-,15.0,val,O=C(CCCCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I +481234,O=C(CCCCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I,1138.50475,[M-H]-,20.0,val,O=C(CCCCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I +481235,O=C(CCCCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I,1138.50475,[M-H]-,60.0,val,O=C(CCCCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I +481236,O=C(CCCCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I,1138.50475,[M-H]-,15.0,val,O=C(CCCCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I +481237,O=C(CCCCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I,1138.50475,[M-H]-,20.0,val,O=C(CCCCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I +481238,O=C(CCCCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I,1140.5193,[M+H]+,20.0,val,O=C(CCCCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I +481239,O=C(CCCCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I,1140.5193,[M+H]+,20.0,val,O=C(CCCCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I +481240,O=C(CCCCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I,1157.54585,[M+NH4]+,20.0,val,O=C(CCCCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I +481241,O=C(CCCCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I,1157.54585,[M+NH4]+,60.0,val,O=C(CCCCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I +481242,O=C(CCCCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I,1157.54585,[M+NH4]+,20.0,val,O=C(CCCCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I +481243,N=c1ccc2c(-c3ccccc3C(=O)O)c3c(cc(N)cc3)oc-2c1,331.10772,[M+H]+,20.0,val,N=c1ccc2c(-c3ccccc3C(=O)O)c3ccc(N)cc3oc-2c1 +481244,N=c1ccc2c(-c3ccccc3C(=O)O)c3c(cc(N)cc3)oc-2c1,331.10772,[M+H]+,20.0,val,N=c1ccc2c(-c3ccccc3C(=O)O)c3ccc(N)cc3oc-2c1 +481245,N=c1ccc2c(-c3ccccc3C(=O)O)c3c(cc(N)cc3)oc-2c1,331.10772,[M+H]+,60.0,val,N=c1ccc2c(-c3ccccc3C(=O)O)c3ccc(N)cc3oc-2c1 +481246,N=c1ccc2c(-c3ccccc3C(=O)O)c3c(cc(N)cc3)oc-2c1,331.10772,[M+H]+,20.0,val,N=c1ccc2c(-c3ccccc3C(=O)O)c3ccc(N)cc3oc-2c1 +481247,N=c1ccc2c(-c3ccccc3C(=O)O)c3c(cc(N)cc3)oc-2c1,331.10772,[M+H]+,75.0,val,N=c1ccc2c(-c3ccccc3C(=O)O)c3ccc(N)cc3oc-2c1 +481248,N=c1ccc2c(-c3ccccc3C(=O)O)c3c(cc(N)cc3)oc-2c1,331.10772,[M+H]+,60.0,val,N=c1ccc2c(-c3ccccc3C(=O)O)c3ccc(N)cc3oc-2c1 +481249,N=c1ccc2c(-c3ccccc3C(=O)O)c3c(cc(N)cc3)oc-2c1,331.10772,[M+H]+,20.0,val,N=c1ccc2c(-c3ccccc3C(=O)O)c3ccc(N)cc3oc-2c1 +481250,N=c1ccc2c(-c3ccccc3C(=O)O)c3c(cc(N)cc3)oc-2c1,331.10772,[M+H]+,75.0,val,N=c1ccc2c(-c3ccccc3C(=O)O)c3ccc(N)cc3oc-2c1 +481251,CC(=O)Nc1ccc2c(c1)C(=O)N(c1ccc3ccccc3c1)C2=O,329.09317,[M-H]-,20.0,val,CC(=O)Nc1ccc2c(c1)C(=O)N(c1ccc3ccccc3c1)C2=O +481252,CC(=O)Nc1ccc2c(c1)C(=O)N(c1ccc3ccccc3c1)C2=O,329.09317,[M-H]-,20.0,val,CC(=O)Nc1ccc2c(c1)C(=O)N(c1ccc3ccccc3c1)C2=O +481253,CC(=O)Nc1ccc2c(c1)C(=O)N(c1ccc3ccccc3c1)C2=O,329.09317,[M-H]-,60.0,val,CC(=O)Nc1ccc2c(c1)C(=O)N(c1ccc3ccccc3c1)C2=O +481254,CC(=O)Nc1ccc2c(c1)C(=O)N(c1ccc3ccccc3c1)C2=O,329.09317,[M-H]-,20.0,val,CC(=O)Nc1ccc2c(c1)C(=O)N(c1ccc3ccccc3c1)C2=O +481255,CC(=O)Nc1ccc2c(c1)C(=O)N(c1ccc3ccccc3c1)C2=O,329.09317,[M-H]-,20.0,val,CC(=O)Nc1ccc2c(c1)C(=O)N(c1ccc3ccccc3c1)C2=O +481256,CC(=O)Nc1ccc2c(c1)C(=O)N(c1ccc3ccccc3c1)C2=O,329.09317,[M-H]-,60.0,val,CC(=O)Nc1ccc2c(c1)C(=O)N(c1ccc3ccccc3c1)C2=O +481257,CC(=O)Nc1ccc2c(c1)C(=O)N(c1ccc3ccccc3c1)C2=O,365.06984,[M+Cl]-,20.0,val,CC(=O)Nc1ccc2c(c1)C(=O)N(c1ccc3ccccc3c1)C2=O +481258,CC(=O)Nc1ccc2c(c1)C(=O)N(c1ccc3ccccc3c1)C2=O,365.06984,[M+Cl]-,20.0,val,CC(=O)Nc1ccc2c(c1)C(=O)N(c1ccc3ccccc3c1)C2=O +481259,CC(=O)Nc1ccc2c(c1)C(=O)N(c1ccc3ccccc3c1)C2=O,365.06984,[M+Cl]-,60.0,val,CC(=O)Nc1ccc2c(c1)C(=O)N(c1ccc3ccccc3c1)C2=O +481260,FC(F)(F)c1ncc(CNc2ncc(Cc3c[nH]c4c3cc(Cl)cn4)cc2)cc1,416.08953,[M-H]-,20.0,val,FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1 +481261,FC(F)(F)c1ncc(CNc2ncc(Cc3c[nH]c4c3cc(Cl)cn4)cc2)cc1,416.08953,[M-H]-,20.0,val,FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1 +481262,FC(F)(F)c1ncc(CNc2ncc(Cc3c[nH]c4c3cc(Cl)cn4)cc2)cc1,416.08953,[M-H]-,60.0,val,FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1 +481263,FC(F)(F)c1ncc(CNc2ncc(Cc3c[nH]c4c3cc(Cl)cn4)cc2)cc1,416.08953,[M-H]-,20.0,val,FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1 +481264,FC(F)(F)c1ncc(CNc2ncc(Cc3c[nH]c4c3cc(Cl)cn4)cc2)cc1,416.08953,[M-H]-,45.0,val,FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1 +481265,FC(F)(F)c1ncc(CNc2ncc(Cc3c[nH]c4c3cc(Cl)cn4)cc2)cc1,416.08953,[M-H]-,20.0,val,FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1 +481266,FC(F)(F)c1ncc(CNc2ncc(Cc3c[nH]c4c3cc(Cl)cn4)cc2)cc1,416.08953,[M-H]-,20.0,val,FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1 +481267,FC(F)(F)c1ncc(CNc2ncc(Cc3c[nH]c4c3cc(Cl)cn4)cc2)cc1,416.08953,[M-H]-,60.0,val,FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1 +481268,FC(F)(F)c1ncc(CNc2ncc(Cc3c[nH]c4c3cc(Cl)cn4)cc2)cc1,416.08953,[M-H]-,20.0,val,FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1 +481269,FC(F)(F)c1ncc(CNc2ncc(Cc3c[nH]c4c3cc(Cl)cn4)cc2)cc1,416.08953,[M-H]-,45.0,val,FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1 +481270,FC(F)(F)c1ncc(CNc2ncc(Cc3c[nH]c4c3cc(Cl)cn4)cc2)cc1,418.10408,[M+H]+,20.0,val,FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1 +481271,FC(F)(F)c1ncc(CNc2ncc(Cc3c[nH]c4c3cc(Cl)cn4)cc2)cc1,418.10408,[M+H]+,20.0,val,FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1 +481272,FC(F)(F)c1ncc(CNc2ncc(Cc3c[nH]c4c3cc(Cl)cn4)cc2)cc1,418.10408,[M+H]+,60.0,val,FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1 +481273,FC(F)(F)c1ncc(CNc2ncc(Cc3c[nH]c4c3cc(Cl)cn4)cc2)cc1,418.10408,[M+H]+,20.0,val,FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1 +481274,FC(F)(F)c1ncc(CNc2ncc(Cc3c[nH]c4c3cc(Cl)cn4)cc2)cc1,418.10408,[M+H]+,45.0,val,FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1 +481275,FC(F)(F)c1ncc(CNc2ncc(Cc3c[nH]c4c3cc(Cl)cn4)cc2)cc1,418.10408,[M+H]+,60.0,val,FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1 +481276,FC(F)(F)c1ncc(CNc2ncc(Cc3c[nH]c4c3cc(Cl)cn4)cc2)cc1,418.10408,[M+H]+,20.0,val,FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1 +481277,FC(F)(F)c1ncc(CNc2ncc(Cc3c[nH]c4c3cc(Cl)cn4)cc2)cc1,418.10408,[M+H]+,45.0,val,FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1 +481278,FC(F)(F)c1ncc(CNc2ncc(Cc3c[nH]c4c3cc(Cl)cn4)cc2)cc1,418.10408,[M+H]+,20.0,val,FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1 +481279,FC(F)(F)c1ncc(CNc2ncc(Cc3c[nH]c4c3cc(Cl)cn4)cc2)cc1,418.10408,[M+H]+,20.0,val,FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1 +481280,FC(F)(F)c1ncc(CNc2ncc(Cc3c[nH]c4c3cc(Cl)cn4)cc2)cc1,418.10408,[M+H]+,60.0,val,FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1 +481281,FC(F)(F)c1ncc(CNc2ncc(Cc3c[nH]c4c3cc(Cl)cn4)cc2)cc1,418.10408,[M+H]+,20.0,val,FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1 +481282,FC(F)(F)c1ncc(CNc2ncc(Cc3c[nH]c4c3cc(Cl)cn4)cc2)cc1,418.10408,[M+H]+,45.0,val,FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1 +481283,FC(F)(F)c1ncc(CNc2ncc(Cc3c[nH]c4c3cc(Cl)cn4)cc2)cc1,416.08953,[M-H]-,20.0,val,FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1 +481284,FC(F)(F)c1ncc(CNc2ncc(Cc3c[nH]c4c3cc(Cl)cn4)cc2)cc1,416.08953,[M-H]-,20.0,val,FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1 +481285,FC(F)(F)c1ncc(CNc2ncc(Cc3c[nH]c4c3cc(Cl)cn4)cc2)cc1,416.08953,[M-H]-,60.0,val,FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1 +481286,FC(F)(F)c1ncc(CNc2ncc(Cc3c[nH]c4c3cc(Cl)cn4)cc2)cc1,416.08953,[M-H]-,20.0,val,FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1 +481287,FC(F)(F)c1ncc(CNc2ncc(Cc3c[nH]c4c3cc(Cl)cn4)cc2)cc1,416.08953,[M-H]-,45.0,val,FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1 +481288,FC(F)(F)c1ncc(CNc2ncc(Cc3c[nH]c4c3cc(Cl)cn4)cc2)cc1,416.08953,[M-H]-,60.0,val,FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1 +481289,FC(F)(F)c1ncc(CNc2ncc(Cc3c[nH]c4c3cc(Cl)cn4)cc2)cc1,416.08953,[M-H]-,20.0,val,FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1 +481290,FC(F)(F)c1ncc(CNc2ncc(Cc3c[nH]c4c3cc(Cl)cn4)cc2)cc1,416.08953,[M-H]-,45.0,val,FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1 +481291,FC(F)(F)c1ncc(CNc2ncc(Cc3c[nH]c4c3cc(Cl)cn4)cc2)cc1,452.06621,[M+Cl]-,20.0,val,FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1 +481292,FC(F)(F)c1ncc(CNc2ncc(Cc3c[nH]c4c3cc(Cl)cn4)cc2)cc1,452.06621,[M+Cl]-,20.0,val,FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1 +481293,FC(F)(F)c1ncc(CNc2ncc(Cc3c[nH]c4c3cc(Cl)cn4)cc2)cc1,452.06621,[M+Cl]-,60.0,val,FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1 +481294,FC(F)(F)c1ncc(CNc2ncc(Cc3c[nH]c4c3cc(Cl)cn4)cc2)cc1,452.06621,[M+Cl]-,15.0,val,FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1 +481295,FC(F)(F)c1ncc(CNc2ncc(Cc3c[nH]c4c3cc(Cl)cn4)cc2)cc1,462.09501,[M+FA]-,20.0,val,FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1 +481296,FC(F)(F)c1ncc(CNc2ncc(Cc3c[nH]c4c3cc(Cl)cn4)cc2)cc1,462.09501,[M+FA]-,20.0,val,FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1 +481297,FC(F)(F)c1ncc(CNc2ncc(Cc3c[nH]c4c3cc(Cl)cn4)cc2)cc1,462.09501,[M+FA]-,60.0,val,FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1 +481298,FC(F)(F)c1ncc(CNc2ncc(Cc3c[nH]c4c3cc(Cl)cn4)cc2)cc1,462.09501,[M+FA]-,15.0,val,FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1 +481299,FC(F)(F)c1ncc(CNc2ncc(Cc3c[nH]c4c3cc(Cl)cn4)cc2)cc1,462.09501,[M+FA]-,20.0,val,FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1 +481300,FC(F)(F)c1ccc(CNc2ncc(Cc3c[nH]c4ncc(Cl)cc34)cc2)cn1,416.08953,[M-H]-,20.0,val,FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1 +481301,FC(F)(F)c1ccc(CNc2ncc(Cc3c[nH]c4ncc(Cl)cc34)cc2)cn1,416.08953,[M-H]-,20.0,val,FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1 +481302,FC(F)(F)c1ccc(CNc2ncc(Cc3c[nH]c4ncc(Cl)cc34)cc2)cn1,416.08953,[M-H]-,60.0,val,FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1 +481303,FC(F)(F)c1ccc(CNc2ncc(Cc3c[nH]c4ncc(Cl)cc34)cc2)cn1,416.08953,[M-H]-,20.0,val,FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1 +481304,FC(F)(F)c1ccc(CNc2ncc(Cc3c[nH]c4ncc(Cl)cc34)cc2)cn1,416.08953,[M-H]-,45.0,val,FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1 +481305,FC(F)(F)c1ccc(CNc2ncc(Cc3c[nH]c4ncc(Cl)cc34)cc2)cn1,462.09501,[M+FA]-,20.0,val,FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1 +481306,FC(F)(F)c1ccc(CNc2ncc(Cc3c[nH]c4ncc(Cl)cc34)cc2)cn1,462.09501,[M+FA]-,20.0,val,FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1 +481307,FC(F)(F)c1ccc(CNc2ncc(Cc3c[nH]c4ncc(Cl)cc34)cc2)cn1,462.09501,[M+FA]-,60.0,val,FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1 +481308,FC(F)(F)c1ccc(CNc2ncc(Cc3c[nH]c4ncc(Cl)cc34)cc2)cn1,418.10408,[M+H]+,20.0,val,FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1 +481309,FC(F)(F)c1ccc(CNc2ncc(Cc3c[nH]c4ncc(Cl)cc34)cc2)cn1,418.10408,[M+H]+,20.0,val,FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1 +481310,FC(F)(F)c1ccc(CNc2ncc(Cc3c[nH]c4ncc(Cl)cc34)cc2)cn1,418.10408,[M+H]+,60.0,val,FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1 +481311,FC(F)(F)c1ccc(CNc2ncc(Cc3c[nH]c4ncc(Cl)cc34)cc2)cn1,418.10408,[M+H]+,20.0,val,FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1 +481312,FC(F)(F)c1ccc(CNc2ncc(Cc3c[nH]c4ncc(Cl)cc34)cc2)cn1,418.10408,[M+H]+,45.0,val,FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1 +481313,FC(F)(F)c1ccc(CNc2ncc(Cc3c[nH]c4ncc(Cl)cc34)cc2)cn1,418.10408,[M+H]+,60.0,val,FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1 +481314,FC(F)(F)c1ccc(CNc2ncc(Cc3c[nH]c4ncc(Cl)cc34)cc2)cn1,418.10408,[M+H]+,20.0,val,FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1 +481315,FC(F)(F)c1ccc(CNc2ncc(Cc3c[nH]c4ncc(Cl)cc34)cc2)cn1,418.10408,[M+H]+,45.0,val,FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1 +481316,FC(F)(F)c1ncc(CNc2ncc(Cc3c[nH]c4c3cc(Cl)cn4)cc2)cc1,418.10408,[M+H]+,20.0,val,FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1 +481317,FC(F)(F)c1ncc(CNc2ncc(Cc3c[nH]c4c3cc(Cl)cn4)cc2)cc1,418.10408,[M+H]+,20.0,val,FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1 +481318,FC(F)(F)c1ncc(CNc2ncc(Cc3c[nH]c4c3cc(Cl)cn4)cc2)cc1,418.10408,[M+H]+,60.0,val,FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1 +481319,FC(F)(F)c1ncc(CNc2ncc(Cc3c[nH]c4c3cc(Cl)cn4)cc2)cc1,418.10408,[M+H]+,20.0,val,FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1 +481320,FC(F)(F)c1ncc(CNc2ncc(Cc3c[nH]c4c3cc(Cl)cn4)cc2)cc1,418.10408,[M+H]+,45.0,val,FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1 +481321,FC(F)(F)c1ncc(CNc2ncc(Cc3c[nH]c4c3cc(Cl)cn4)cc2)cc1,418.10408,[M+H]+,60.0,val,FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1 +481322,FC(F)(F)c1ncc(CNc2ncc(Cc3c[nH]c4c3cc(Cl)cn4)cc2)cc1,418.10408,[M+H]+,20.0,val,FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1 +481323,FC(F)(F)c1ncc(CNc2ncc(Cc3c[nH]c4c3cc(Cl)cn4)cc2)cc1,418.10408,[M+H]+,45.0,val,FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1 +481324,O=C(OCCN(C1=NS(=O)(=O)c2ccccc21)c1ccc(Cl)cc1)c1cccs1,447.02345,[M+H]+,20.0,val,O=C(OCCN(C1=NS(=O)(=O)c2ccccc21)c1ccc(Cl)cc1)c1cccs1 +481325,O=C(OCCN(C1=NS(=O)(=O)c2ccccc21)c1ccc(Cl)cc1)c1cccs1,447.02345,[M+H]+,20.0,val,O=C(OCCN(C1=NS(=O)(=O)c2ccccc21)c1ccc(Cl)cc1)c1cccs1 +481326,O=C(OCCN(C1=NS(=O)(=O)c2ccccc21)c1ccc(Cl)cc1)c1cccs1,447.02345,[M+H]+,60.0,val,O=C(OCCN(C1=NS(=O)(=O)c2ccccc21)c1ccc(Cl)cc1)c1cccs1 +481327,O=C(OCCN(C1=NS(=O)(=O)c2ccccc21)c1ccc(Cl)cc1)c1cccs1,447.02345,[M+H]+,15.0,val,O=C(OCCN(C1=NS(=O)(=O)c2ccccc21)c1ccc(Cl)cc1)c1cccs1 +481328,O=C(OCCN(C1=NS(=O)(=O)c2ccccc21)c1ccc(Cl)cc1)c1cccs1,447.02345,[M+H]+,20.0,val,O=C(OCCN(C1=NS(=O)(=O)c2ccccc21)c1ccc(Cl)cc1)c1cccs1 +481329,C[C@@](O)(Cn1ccc2c1ccc(F)c2)C(=O)Nc1cc(C(F)(F)F)c(C#N)cc1,404.10276,[M-H]-,20.0,val,C[C@@](O)(Cn1ccc2cc(F)ccc21)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 +481330,C[C@@](O)(Cn1ccc2c1ccc(F)c2)C(=O)Nc1cc(C(F)(F)F)c(C#N)cc1,404.10276,[M-H]-,20.0,val,C[C@@](O)(Cn1ccc2cc(F)ccc21)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 +481331,C[C@@](O)(Cn1ccc2c1ccc(F)c2)C(=O)Nc1cc(C(F)(F)F)c(C#N)cc1,404.10276,[M-H]-,60.0,val,C[C@@](O)(Cn1ccc2cc(F)ccc21)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 +481332,C[C@@](O)(Cn1ccc2c1ccc(F)c2)C(=O)Nc1cc(C(F)(F)F)c(C#N)cc1,404.10276,[M-H]-,30.0,val,C[C@@](O)(Cn1ccc2cc(F)ccc21)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 +481333,C[C@@](O)(Cn1ccc2c1ccc(F)c2)C(=O)Nc1cc(C(F)(F)F)c(C#N)cc1,404.10276,[M-H]-,20.0,val,C[C@@](O)(Cn1ccc2cc(F)ccc21)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 +481334,C[C@](O)(Cn1ccc2c1ccc(F)c2)C(=O)Nc1cc(C(F)(F)F)c(C#N)cc1,404.10276,[M-H]-,20.0,val,C[C@](O)(Cn1ccc2cc(F)ccc21)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 +481335,C[C@](O)(Cn1ccc2c1ccc(F)c2)C(=O)Nc1cc(C(F)(F)F)c(C#N)cc1,404.10276,[M-H]-,20.0,val,C[C@](O)(Cn1ccc2cc(F)ccc21)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 +481336,C[C@](O)(Cn1ccc2c1ccc(F)c2)C(=O)Nc1cc(C(F)(F)F)c(C#N)cc1,404.10276,[M-H]-,60.0,val,C[C@](O)(Cn1ccc2cc(F)ccc21)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 +481337,C[C@](O)(Cn1ccc2c1ccc(F)c2)C(=O)Nc1cc(C(F)(F)F)c(C#N)cc1,404.10276,[M-H]-,30.0,val,C[C@](O)(Cn1ccc2cc(F)ccc21)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 +481338,C[C@](O)(Cn1ccc2c1ccc(F)c2)C(=O)Nc1cc(C(F)(F)F)c(C#N)cc1,404.10276,[M-H]-,20.0,val,C[C@](O)(Cn1ccc2cc(F)ccc21)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 +481339,C[C@](O)(Cn1ccc2c1ccc(F)c2)C(=O)Nc1cc(C(F)(F)F)c(C#N)cc1,404.10276,[M-H]-,60.0,val,C[C@](O)(Cn1ccc2cc(F)ccc21)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 +481340,C[C@](O)(Cn1ccc2c1ccc(F)c2)C(=O)Nc1cc(C(F)(F)F)c(C#N)cc1,404.10276,[M-H]-,30.0,val,C[C@](O)(Cn1ccc2cc(F)ccc21)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 +481341,C[C@](O)(Cn1ccc2c1ccc(F)c2)C(=O)Nc1cc(C(F)(F)F)c(C#N)cc1,404.10276,[M-H]-,20.0,val,C[C@](O)(Cn1ccc2cc(F)ccc21)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 +481342,C[C@](O)(Cn1ccc2c1ccc(F)c2)C(=O)Nc1cc(C(F)(F)F)c(C#N)cc1,440.07944,[M+Cl]-,20.0,val,C[C@](O)(Cn1ccc2cc(F)ccc21)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 +481343,C[C@](O)(Cn1ccc2c1ccc(F)c2)C(=O)Nc1cc(C(F)(F)F)c(C#N)cc1,440.07944,[M+Cl]-,20.0,val,C[C@](O)(Cn1ccc2cc(F)ccc21)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 +481344,C[C@](O)(Cn1ccc2c1ccc(F)c2)C(=O)Nc1cc(C(F)(F)F)c(C#N)cc1,440.07944,[M+Cl]-,60.0,val,C[C@](O)(Cn1ccc2cc(F)ccc21)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 +481345,C[C@](O)(Cn1ccc2c1ccc(F)c2)C(=O)Nc1cc(C(F)(F)F)c(C#N)cc1,440.07944,[M+Cl]-,15.0,val,C[C@](O)(Cn1ccc2cc(F)ccc21)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 +481346,C[C@](O)(Cn1ccc2c1ccc(F)c2)C(=O)Nc1cc(C(F)(F)F)c(C#N)cc1,440.07944,[M+Cl]-,20.0,val,C[C@](O)(Cn1ccc2cc(F)ccc21)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 +481347,COc1c(C(=O)Nc2ccc3c(c2)OCCO3)cc2ccccc2c1Br,414.03355,[M+H]+,20.0,val,COc1c(C(=O)Nc2ccc3c(c2)OCCO3)cc2ccccc2c1Br +481348,COc1c(C(=O)Nc2ccc3c(c2)OCCO3)cc2ccccc2c1Br,414.03355,[M+H]+,20.0,val,COc1c(C(=O)Nc2ccc3c(c2)OCCO3)cc2ccccc2c1Br +481349,COc1c(C(=O)Nc2ccc3c(c2)OCCO3)cc2ccccc2c1Br,414.03355,[M+H]+,60.0,val,COc1c(C(=O)Nc2ccc3c(c2)OCCO3)cc2ccccc2c1Br +481350,COc1c(C(=O)Nc2ccc3c(c2)OCCO3)cc2ccccc2c1Br,414.03355,[M+H]+,30.0,val,COc1c(C(=O)Nc2ccc3c(c2)OCCO3)cc2ccccc2c1Br +481351,COc1c(C(=O)Nc2ccc3c(c2)OCCO3)cc2ccccc2c1Br,414.03355,[M+H]+,20.0,val,COc1c(C(=O)Nc2ccc3c(c2)OCCO3)cc2ccccc2c1Br +481352,COc1c(C(=O)Nc2ccc3c(c2)OCCO3)cc2ccccc2c1Br,414.03355,[M+H]+,30.0,val,COc1c(C(=O)Nc2ccc3c(c2)OCCO3)cc2ccccc2c1Br +481353,COc1c(C(=O)Nc2ccc3c(c2)OCCO3)cc2ccccc2c1Br,414.03355,[M+H]+,60.0,val,COc1c(C(=O)Nc2ccc3c(c2)OCCO3)cc2ccccc2c1Br +481354,COc1c(C(=O)Nc2ccc3c(c2)OCCO3)cc2ccccc2c1Br,414.03355,[M+H]+,20.0,val,COc1c(C(=O)Nc2ccc3c(c2)OCCO3)cc2ccccc2c1Br +481355,CC(=O)C1=NN(c2c(C)c(Cl)ccc2)C2C(=O)N(c3ccccc3)C(=O)C12,380.08074,[M-H]-,20.0,val,CC(=O)C1=NN(c2cccc(Cl)c2C)C2C(=O)N(c3ccccc3)C(=O)C12 +481356,CC(=O)C1=NN(c2c(C)c(Cl)ccc2)C2C(=O)N(c3ccccc3)C(=O)C12,380.08074,[M-H]-,20.0,val,CC(=O)C1=NN(c2cccc(Cl)c2C)C2C(=O)N(c3ccccc3)C(=O)C12 +481357,CC(=O)C1=NN(c2c(C)c(Cl)ccc2)C2C(=O)N(c3ccccc3)C(=O)C12,380.08074,[M-H]-,60.0,val,CC(=O)C1=NN(c2cccc(Cl)c2C)C2C(=O)N(c3ccccc3)C(=O)C12 +481358,CC(=O)C1=NN(c2c(C)c(Cl)ccc2)C2C(=O)N(c3ccccc3)C(=O)C12,380.08074,[M-H]-,30.0,val,CC(=O)C1=NN(c2cccc(Cl)c2C)C2C(=O)N(c3ccccc3)C(=O)C12 +481359,CC(=O)C1=NN(c2c(C)c(Cl)ccc2)C2C(=O)N(c3ccccc3)C(=O)C12,380.08074,[M-H]-,20.0,val,CC(=O)C1=NN(c2cccc(Cl)c2C)C2C(=O)N(c3ccccc3)C(=O)C12 +481360,CC(=O)C1=NN(c2c(C)c(Cl)ccc2)C2C(=O)N(c3ccccc3)C(=O)C12,382.09529,[M+H]+,30.0,val,CC(=O)C1=NN(c2cccc(Cl)c2C)C2C(=O)N(c3ccccc3)C(=O)C12 +481361,CC(=O)C1=NN(c2c(C)c(Cl)ccc2)C2C(=O)N(c3ccccc3)C(=O)C12,382.09529,[M+H]+,30.0,val,CC(=O)C1=NN(c2cccc(Cl)c2C)C2C(=O)N(c3ccccc3)C(=O)C12 +481362,CC(=O)C1=NN(c2c(C)c(Cl)ccc2)C2C(=O)N(c3ccccc3)C(=O)C12,382.09529,[M+H]+,60.0,val,CC(=O)C1=NN(c2cccc(Cl)c2C)C2C(=O)N(c3ccccc3)C(=O)C12 +481363,CC(=O)C1=NN(c2c(C)c(Cl)ccc2)C2C(=O)N(c3ccccc3)C(=O)C12,382.09529,[M+H]+,20.0,val,CC(=O)C1=NN(c2cccc(Cl)c2C)C2C(=O)N(c3ccccc3)C(=O)C12 +481364,CC(=O)C1=NN(c2c(C)c(Cl)ccc2)C2C(=O)N(c3ccccc3)C(=O)C12,382.09529,[M+H]+,30.0,val,CC(=O)C1=NN(c2cccc(Cl)c2C)C2C(=O)N(c3ccccc3)C(=O)C12 +481365,Cc1nnc2ccc(S(=O)(=O)N(Cc3ccccc3)c3cc(F)cc(F)c3)cn12,449.0656,[M+Cl]-,20.0,val,Cc1nnc2ccc(S(=O)(=O)N(Cc3ccccc3)c3cc(F)cc(F)c3)cn12 +481366,Cc1nnc2ccc(S(=O)(=O)N(Cc3ccccc3)c3cc(F)cc(F)c3)cn12,449.0656,[M+Cl]-,20.0,val,Cc1nnc2ccc(S(=O)(=O)N(Cc3ccccc3)c3cc(F)cc(F)c3)cn12 +481367,Cc1nnc2ccc(S(=O)(=O)N(Cc3ccccc3)c3cc(F)cc(F)c3)cn12,449.0656,[M+Cl]-,60.0,val,Cc1nnc2ccc(S(=O)(=O)N(Cc3ccccc3)c3cc(F)cc(F)c3)cn12 +481368,Cc1nnc2ccc(S(=O)(=O)N(Cc3ccccc3)c3cc(F)cc(F)c3)cn12,449.0656,[M+Cl]-,20.0,val,Cc1nnc2ccc(S(=O)(=O)N(Cc3ccccc3)c3cc(F)cc(F)c3)cn12 +481369,Cc1nnc2ccc(S(=O)(=O)N(Cc3ccccc3)c3cc(F)cc(F)c3)cn12,459.09441,[M+FA]-,20.0,val,Cc1nnc2ccc(S(=O)(=O)N(Cc3ccccc3)c3cc(F)cc(F)c3)cn12 +481370,Cc1nnc2ccc(S(=O)(=O)N(Cc3ccccc3)c3cc(F)cc(F)c3)cn12,459.09441,[M+FA]-,20.0,val,Cc1nnc2ccc(S(=O)(=O)N(Cc3ccccc3)c3cc(F)cc(F)c3)cn12 +481371,Cc1nnc2ccc(S(=O)(=O)N(Cc3ccccc3)c3cc(F)cc(F)c3)cn12,459.09441,[M+FA]-,60.0,val,Cc1nnc2ccc(S(=O)(=O)N(Cc3ccccc3)c3cc(F)cc(F)c3)cn12 +481372,Cc1nnc2ccc(S(=O)(=O)N(Cc3ccccc3)c3cc(F)cc(F)c3)cn12,459.09441,[M+FA]-,15.0,val,Cc1nnc2ccc(S(=O)(=O)N(Cc3ccccc3)c3cc(F)cc(F)c3)cn12 +481373,Cc1nnc2ccc(S(=O)(=O)N(Cc3ccccc3)c3cc(F)cc(F)c3)cn12,459.09441,[M+FA]-,20.0,val,Cc1nnc2ccc(S(=O)(=O)N(Cc3ccccc3)c3cc(F)cc(F)c3)cn12 +481374,Cc1nnc2ccc(S(=O)(=O)N(Cc3ccccc3)c3cc(F)cc(F)c3)cn12,459.09441,[M+FA]-,20.0,val,Cc1nnc2ccc(S(=O)(=O)N(Cc3ccccc3)c3cc(F)cc(F)c3)cn12 +481375,Cc1nnc2ccc(S(=O)(=O)N(Cc3ccccc3)c3cc(F)cc(F)c3)cn12,459.09441,[M+FA]-,15.0,val,Cc1nnc2ccc(S(=O)(=O)N(Cc3ccccc3)c3cc(F)cc(F)c3)cn12 +481376,Cc1nnc2ccc(S(=O)(=O)N(Cc3ccccc3)c3cc(F)cc(F)c3)cn12,459.09441,[M+FA]-,60.0,val,Cc1nnc2ccc(S(=O)(=O)N(Cc3ccccc3)c3cc(F)cc(F)c3)cn12 +481377,Cc1nnc2ccc(S(=O)(=O)N(Cc3ccccc3)c3cc(F)cc(F)c3)cn12,415.10348,[M+H]+,20.0,val,Cc1nnc2ccc(S(=O)(=O)N(Cc3ccccc3)c3cc(F)cc(F)c3)cn12 +481378,Cc1nnc2ccc(S(=O)(=O)N(Cc3ccccc3)c3cc(F)cc(F)c3)cn12,415.10348,[M+H]+,20.0,val,Cc1nnc2ccc(S(=O)(=O)N(Cc3ccccc3)c3cc(F)cc(F)c3)cn12 +481379,Cc1nnc2ccc(S(=O)(=O)N(Cc3ccccc3)c3cc(F)cc(F)c3)cn12,415.10348,[M+H]+,45.0,val,Cc1nnc2ccc(S(=O)(=O)N(Cc3ccccc3)c3cc(F)cc(F)c3)cn12 +481380,Cc1nnc2ccc(S(=O)(=O)N(Cc3ccccc3)c3cc(F)cc(F)c3)cn12,415.10348,[M+H]+,60.0,val,Cc1nnc2ccc(S(=O)(=O)N(Cc3ccccc3)c3cc(F)cc(F)c3)cn12 +481381,Cc1nnc2ccc(S(=O)(=O)N(Cc3ccccc3)c3cc(F)cc(F)c3)cn12,415.10348,[M+H]+,20.0,val,Cc1nnc2ccc(S(=O)(=O)N(Cc3ccccc3)c3cc(F)cc(F)c3)cn12 +481382,O=[N+]([O-])c1ccc(CNc2c3[nH]cnc3nc(NCc3cc(C(F)(F)F)ccc3)n2)cc1,442.12448,[M-H]-,45.0,val,O=[N+]([O-])c1ccc(CNc2nc(NCc3cccc(C(F)(F)F)c3)nc3nc[nH]c23)cc1 +481383,O=[N+]([O-])c1ccc(CNc2c3[nH]cnc3nc(NCc3cc(C(F)(F)F)ccc3)n2)cc1,442.12448,[M-H]-,45.0,val,O=[N+]([O-])c1ccc(CNc2nc(NCc3cccc(C(F)(F)F)c3)nc3nc[nH]c23)cc1 +481384,O=[N+]([O-])c1ccc(CNc2c3[nH]cnc3nc(NCc3cc(C(F)(F)F)ccc3)n2)cc1,442.12448,[M-H]-,20.0,val,O=[N+]([O-])c1ccc(CNc2nc(NCc3cccc(C(F)(F)F)c3)nc3nc[nH]c23)cc1 +481385,O=[N+]([O-])c1ccc(CNc2c3[nH]cnc3nc(NCc3cc(C(F)(F)F)ccc3)n2)cc1,442.12448,[M-H]-,60.0,val,O=[N+]([O-])c1ccc(CNc2nc(NCc3cccc(C(F)(F)F)c3)nc3nc[nH]c23)cc1 +481386,O=[N+]([O-])c1ccc(CNc2c3[nH]cnc3nc(NCc3cc(C(F)(F)F)ccc3)n2)cc1,442.12448,[M-H]-,45.0,val,O=[N+]([O-])c1ccc(CNc2nc(NCc3cccc(C(F)(F)F)c3)nc3nc[nH]c23)cc1 +481387,O=[N+]([O-])c1ccc(CNc2c3[nH]cnc3nc(NCc3cc(C(F)(F)F)ccc3)n2)cc1,478.10116,[M+Cl]-,20.0,val,O=[N+]([O-])c1ccc(CNc2nc(NCc3cccc(C(F)(F)F)c3)nc3nc[nH]c23)cc1 +481388,O=[N+]([O-])c1ccc(CNc2c3[nH]cnc3nc(NCc3cc(C(F)(F)F)ccc3)n2)cc1,488.12996,[M+FA]-,20.0,val,O=[N+]([O-])c1ccc(CNc2nc(NCc3cccc(C(F)(F)F)c3)nc3nc[nH]c23)cc1 +481389,O=[N+]([O-])c1ccc(CNc2c3[nH]cnc3nc(NCc3cc(C(F)(F)F)ccc3)n2)cc1,488.12996,[M+FA]-,20.0,val,O=[N+]([O-])c1ccc(CNc2nc(NCc3cccc(C(F)(F)F)c3)nc3nc[nH]c23)cc1 +481390,O=[N+]([O-])c1ccc(CNc2c3[nH]cnc3nc(NCc3cc(C(F)(F)F)ccc3)n2)cc1,488.12996,[M+FA]-,60.0,val,O=[N+]([O-])c1ccc(CNc2nc(NCc3cccc(C(F)(F)F)c3)nc3nc[nH]c23)cc1 +481391,O=[N+]([O-])c1ccc(CNc2c3[nH]cnc3nc(NCc3cc(C(F)(F)F)ccc3)n2)cc1,488.12996,[M+FA]-,15.0,val,O=[N+]([O-])c1ccc(CNc2nc(NCc3cccc(C(F)(F)F)c3)nc3nc[nH]c23)cc1 +481392,O=[N+]([O-])c1ccc(CNc2c3[nH]cnc3nc(NCc3cc(C(F)(F)F)ccc3)n2)cc1,488.12996,[M+FA]-,20.0,val,O=[N+]([O-])c1ccc(CNc2nc(NCc3cccc(C(F)(F)F)c3)nc3nc[nH]c23)cc1 +481393,O=[N+]([O-])c1ccc(CNc2c3[nH]cnc3nc(NCc3cc(C(F)(F)F)ccc3)n2)cc1,444.13903,[M+H]+,20.0,val,O=[N+]([O-])c1ccc(CNc2nc(NCc3cccc(C(F)(F)F)c3)nc3nc[nH]c23)cc1 +481394,O=[N+]([O-])c1ccc(CNc2c3[nH]cnc3nc(NCc3cc(C(F)(F)F)ccc3)n2)cc1,444.13903,[M+H]+,20.0,val,O=[N+]([O-])c1ccc(CNc2nc(NCc3cccc(C(F)(F)F)c3)nc3nc[nH]c23)cc1 +481395,O=[N+]([O-])c1ccc(CNc2c3[nH]cnc3nc(NCc3cc(C(F)(F)F)ccc3)n2)cc1,444.13903,[M+H]+,60.0,val,O=[N+]([O-])c1ccc(CNc2nc(NCc3cccc(C(F)(F)F)c3)nc3nc[nH]c23)cc1 +481396,O=[N+]([O-])c1ccc(CNc2c3[nH]cnc3nc(NCc3cc(C(F)(F)F)ccc3)n2)cc1,444.13903,[M+H]+,20.0,val,O=[N+]([O-])c1ccc(CNc2nc(NCc3cccc(C(F)(F)F)c3)nc3nc[nH]c23)cc1 +481397,O=[N+]([O-])c1ccc(CNc2c3[nH]cnc3nc(NCc3cc(C(F)(F)F)ccc3)n2)cc1,444.13903,[M+H]+,45.0,val,O=[N+]([O-])c1ccc(CNc2nc(NCc3cccc(C(F)(F)F)c3)nc3nc[nH]c23)cc1 +481398,O=[N+]([O-])c1ccc(CNc2c3[nH]cnc3nc(NCc3cc(C(F)(F)F)ccc3)n2)cc1,444.13903,[M+H]+,60.0,val,O=[N+]([O-])c1ccc(CNc2nc(NCc3cccc(C(F)(F)F)c3)nc3nc[nH]c23)cc1 +481399,O=[N+]([O-])c1ccc(CNc2c3[nH]cnc3nc(NCc3cc(C(F)(F)F)ccc3)n2)cc1,444.13903,[M+H]+,20.0,val,O=[N+]([O-])c1ccc(CNc2nc(NCc3cccc(C(F)(F)F)c3)nc3nc[nH]c23)cc1 +481400,O=[N+]([O-])c1ccc(CNc2c3[nH]cnc3nc(NCc3cc(C(F)(F)F)ccc3)n2)cc1,444.13903,[M+H]+,45.0,val,O=[N+]([O-])c1ccc(CNc2nc(NCc3cccc(C(F)(F)F)c3)nc3nc[nH]c23)cc1 +481401,O=C(c1nc2nc(-c3ccco3)cc(C(F)(F)F)n2n1)N1CCN(c2ccccn2)CC1,444.13903,[M+H]+,20.0,val,O=C(c1nc2nc(-c3ccco3)cc(C(F)(F)F)n2n1)N1CCN(c2ccccn2)CC1 +481402,O=C(c1nc2nc(-c3ccco3)cc(C(F)(F)F)n2n1)N1CCN(c2ccccn2)CC1,444.13903,[M+H]+,20.0,val,O=C(c1nc2nc(-c3ccco3)cc(C(F)(F)F)n2n1)N1CCN(c2ccccn2)CC1 +481403,O=C(c1nc2nc(-c3ccco3)cc(C(F)(F)F)n2n1)N1CCN(c2ccccn2)CC1,444.13903,[M+H]+,45.0,val,O=C(c1nc2nc(-c3ccco3)cc(C(F)(F)F)n2n1)N1CCN(c2ccccn2)CC1 +481404,O=C(c1nc2nc(-c3ccco3)cc(C(F)(F)F)n2n1)N1CCN(c2ccccn2)CC1,444.13903,[M+H]+,60.0,val,O=C(c1nc2nc(-c3ccco3)cc(C(F)(F)F)n2n1)N1CCN(c2ccccn2)CC1 +481405,O=C(c1nc2nc(-c3ccco3)cc(C(F)(F)F)n2n1)N1CCN(c2ccccn2)CC1,444.13903,[M+H]+,20.0,val,O=C(c1nc2nc(-c3ccco3)cc(C(F)(F)F)n2n1)N1CCN(c2ccccn2)CC1 +481406,O=C(O)/C=C/C(=O)Nc1ccc(-c2ccc(NC(=O)/C=C/C(=O)O)cc2)cc1,379.09356,[M-H]-,20.0,val,O=C(O)/C=C/C(=O)Nc1ccc(-c2ccc(NC(=O)/C=C/C(=O)O)cc2)cc1 +481407,O=C(O)/C=C/C(=O)Nc1ccc(-c2ccc(NC(=O)/C=C/C(=O)O)cc2)cc1,379.09356,[M-H]-,20.0,val,O=C(O)/C=C/C(=O)Nc1ccc(-c2ccc(NC(=O)/C=C/C(=O)O)cc2)cc1 +481408,O=C(O)/C=C/C(=O)Nc1ccc(-c2ccc(NC(=O)/C=C/C(=O)O)cc2)cc1,379.09356,[M-H]-,60.0,val,O=C(O)/C=C/C(=O)Nc1ccc(-c2ccc(NC(=O)/C=C/C(=O)O)cc2)cc1 +481409,O=C(O)/C=C/C(=O)Nc1ccc(-c2ccc(NC(=O)/C=C/C(=O)O)cc2)cc1,379.09356,[M-H]-,30.0,val,O=C(O)/C=C/C(=O)Nc1ccc(-c2ccc(NC(=O)/C=C/C(=O)O)cc2)cc1 +481410,O=C(O)/C=C/C(=O)Nc1ccc(-c2ccc(NC(=O)/C=C/C(=O)O)cc2)cc1,379.09356,[M-H]-,20.0,val,O=C(O)/C=C/C(=O)Nc1ccc(-c2ccc(NC(=O)/C=C/C(=O)O)cc2)cc1 +481411,COC(=O)c1cc(OCC(=O)Nc2ccc(Br)cc2)c2cc(C)ccc2n1,427.02989,[M-H]-,20.0,val,COC(=O)c1cc(OCC(=O)Nc2ccc(Br)cc2)c2cc(C)ccc2n1 +481412,COC(=O)c1cc(OCC(=O)Nc2ccc(Br)cc2)c2cc(C)ccc2n1,427.02989,[M-H]-,20.0,val,COC(=O)c1cc(OCC(=O)Nc2ccc(Br)cc2)c2cc(C)ccc2n1 +481413,COC(=O)c1cc(OCC(=O)Nc2ccc(Br)cc2)c2cc(C)ccc2n1,427.02989,[M-H]-,60.0,val,COC(=O)c1cc(OCC(=O)Nc2ccc(Br)cc2)c2cc(C)ccc2n1 +481414,COC(=O)c1cc(OCC(=O)Nc2ccc(Br)cc2)c2cc(C)ccc2n1,427.02989,[M-H]-,20.0,val,COC(=O)c1cc(OCC(=O)Nc2ccc(Br)cc2)c2cc(C)ccc2n1 +481415,COC(=O)c1cc(OCC(=O)Nc2ccc(Br)cc2)c2cc(C)ccc2n1,463.00657,[M+Cl]-,20.0,val,COC(=O)c1cc(OCC(=O)Nc2ccc(Br)cc2)c2cc(C)ccc2n1 +481416,COC(=O)c1cc(OCC(=O)Nc2ccc(Br)cc2)c2cc(C)ccc2n1,463.00657,[M+Cl]-,20.0,val,COC(=O)c1cc(OCC(=O)Nc2ccc(Br)cc2)c2cc(C)ccc2n1 +481417,COC(=O)c1cc(OCC(=O)Nc2ccc(Br)cc2)c2cc(C)ccc2n1,463.00657,[M+Cl]-,60.0,val,COC(=O)c1cc(OCC(=O)Nc2ccc(Br)cc2)c2cc(C)ccc2n1 +481418,COC(=O)c1cc(OCC(=O)Nc2ccc(Br)cc2)c2cc(C)ccc2n1,463.00657,[M+Cl]-,15.0,val,COC(=O)c1cc(OCC(=O)Nc2ccc(Br)cc2)c2cc(C)ccc2n1 +481419,COC(=O)c1cc(OCC(=O)Nc2ccc(Br)cc2)c2cc(C)ccc2n1,463.00657,[M+Cl]-,20.0,val,COC(=O)c1cc(OCC(=O)Nc2ccc(Br)cc2)c2cc(C)ccc2n1 +481420,COC(=O)c1cc(OCC(=O)Nc2ccc(Br)cc2)c2cc(C)ccc2n1,473.03537,[M+FA]-,20.0,val,COC(=O)c1cc(OCC(=O)Nc2ccc(Br)cc2)c2cc(C)ccc2n1 +481421,COC(=O)c1cc(OCC(=O)Nc2ccc(Br)cc2)c2cc(C)ccc2n1,473.03537,[M+FA]-,20.0,val,COC(=O)c1cc(OCC(=O)Nc2ccc(Br)cc2)c2cc(C)ccc2n1 +481422,COC(=O)c1cc(OCC(=O)Nc2ccc(Br)cc2)c2cc(C)ccc2n1,473.03537,[M+FA]-,60.0,val,COC(=O)c1cc(OCC(=O)Nc2ccc(Br)cc2)c2cc(C)ccc2n1 +481423,COC(=O)c1cc(OCC(=O)Nc2ccc(Br)cc2)c2cc(C)ccc2n1,473.03537,[M+FA]-,30.0,val,COC(=O)c1cc(OCC(=O)Nc2ccc(Br)cc2)c2cc(C)ccc2n1 +481424,COC(=O)c1cc(OCC(=O)Nc2ccc(Br)cc2)c2cc(C)ccc2n1,473.03537,[M+FA]-,20.0,val,COC(=O)c1cc(OCC(=O)Nc2ccc(Br)cc2)c2cc(C)ccc2n1 +481425,COC(=O)c1cc(OCC(=O)Nc2ccc(Br)cc2)c2cc(C)ccc2n1,429.04444,[M+H]+,20.0,val,COC(=O)c1cc(OCC(=O)Nc2ccc(Br)cc2)c2cc(C)ccc2n1 +481426,COC(=O)c1cc(OCC(=O)Nc2ccc(Br)cc2)c2cc(C)ccc2n1,429.04444,[M+H]+,20.0,val,COC(=O)c1cc(OCC(=O)Nc2ccc(Br)cc2)c2cc(C)ccc2n1 +481427,COC(=O)c1cc(OCC(=O)Nc2ccc(Br)cc2)c2cc(C)ccc2n1,429.04444,[M+H]+,60.0,val,COC(=O)c1cc(OCC(=O)Nc2ccc(Br)cc2)c2cc(C)ccc2n1 +481428,COC(=O)c1cc(OCC(=O)Nc2ccc(Br)cc2)c2cc(C)ccc2n1,429.04444,[M+H]+,30.0,val,COC(=O)c1cc(OCC(=O)Nc2ccc(Br)cc2)c2cc(C)ccc2n1 +481429,COC(=O)c1cc(OCC(=O)Nc2ccc(Br)cc2)c2cc(C)ccc2n1,429.04444,[M+H]+,20.0,val,COC(=O)c1cc(OCC(=O)Nc2ccc(Br)cc2)c2cc(C)ccc2n1 +481430,COc1cc2c(cc1)-n1c(C)nnc1[C@H](CC(=O)O)N=C2c1ccc(Cl)cc1,395.09164,[M-H]-,20.0,val,COc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)O)c1nnc(C)n1-2 +481431,COc1cc2c(cc1)-n1c(C)nnc1[C@H](CC(=O)O)N=C2c1ccc(Cl)cc1,395.09164,[M-H]-,20.0,val,COc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)O)c1nnc(C)n1-2 +481432,COc1cc2c(cc1)-n1c(C)nnc1[C@H](CC(=O)O)N=C2c1ccc(Cl)cc1,395.09164,[M-H]-,60.0,val,COc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)O)c1nnc(C)n1-2 +481433,COc1cc2c(cc1)-n1c(C)nnc1[C@H](CC(=O)O)N=C2c1ccc(Cl)cc1,395.09164,[M-H]-,15.0,val,COc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)O)c1nnc(C)n1-2 +481434,COc1cc2c(cc1)-n1c(C)nnc1[C@H](CC(=O)O)N=C2c1ccc(Cl)cc1,395.09164,[M-H]-,20.0,val,COc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)O)c1nnc(C)n1-2 +481435,COc1cc2c(cc1)-n1c(C)nnc1[C@H](CC(=O)O)N=C2c1ccc(Cl)cc1,397.10619,[M+H]+,20.0,val,COc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)O)c1nnc(C)n1-2 +481436,COc1cc2c(cc1)-n1c(C)nnc1[C@H](CC(=O)O)N=C2c1ccc(Cl)cc1,397.10619,[M+H]+,20.0,val,COc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)O)c1nnc(C)n1-2 +481437,COc1cc2c(cc1)-n1c(C)nnc1[C@H](CC(=O)O)N=C2c1ccc(Cl)cc1,397.10619,[M+H]+,60.0,val,COc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)O)c1nnc(C)n1-2 +481438,COc1cc2c(cc1)-n1c(C)nnc1[C@H](CC(=O)O)N=C2c1ccc(Cl)cc1,397.10619,[M+H]+,20.0,val,COc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)O)c1nnc(C)n1-2 +481439,COc1cc2c(cc1)-n1c(C)nnc1[C@H](CC(=O)O)N=C2c1ccc(Cl)cc1,397.10619,[M+H]+,45.0,val,COc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)O)c1nnc(C)n1-2 +481440,O=C(Cn1c(=O)cnc2c1ccc(C(=O)NC1CC1)c2)Nc1ccc(Cl)cc1,395.09164,[M-H]-,20.0,val,O=C(Cn1c(=O)cnc2cc(C(=O)NC3CC3)ccc21)Nc1ccc(Cl)cc1 +481441,O=C(Cn1c(=O)cnc2c1ccc(C(=O)NC1CC1)c2)Nc1ccc(Cl)cc1,395.09164,[M-H]-,20.0,val,O=C(Cn1c(=O)cnc2cc(C(=O)NC3CC3)ccc21)Nc1ccc(Cl)cc1 +481442,O=C(Cn1c(=O)cnc2c1ccc(C(=O)NC1CC1)c2)Nc1ccc(Cl)cc1,395.09164,[M-H]-,60.0,val,O=C(Cn1c(=O)cnc2cc(C(=O)NC3CC3)ccc21)Nc1ccc(Cl)cc1 +481443,O=C(Cn1c(=O)cnc2c1ccc(C(=O)NC1CC1)c2)Nc1ccc(Cl)cc1,395.09164,[M-H]-,30.0,val,O=C(Cn1c(=O)cnc2cc(C(=O)NC3CC3)ccc21)Nc1ccc(Cl)cc1 +481444,O=C(Cn1c(=O)cnc2c1ccc(C(=O)NC1CC1)c2)Nc1ccc(Cl)cc1,395.09164,[M-H]-,20.0,val,O=C(Cn1c(=O)cnc2cc(C(=O)NC3CC3)ccc21)Nc1ccc(Cl)cc1 +481445,O=C(Cn1c(=O)cnc2c1ccc(C(=O)NC1CC1)c2)Nc1ccc(Cl)cc1,395.09164,[M-H]-,60.0,val,O=C(Cn1c(=O)cnc2cc(C(=O)NC3CC3)ccc21)Nc1ccc(Cl)cc1 +481446,O=C(Cn1c(=O)cnc2c1ccc(C(=O)NC1CC1)c2)Nc1ccc(Cl)cc1,395.09164,[M-H]-,30.0,val,O=C(Cn1c(=O)cnc2cc(C(=O)NC3CC3)ccc21)Nc1ccc(Cl)cc1 +481447,O=C(Cn1c(=O)cnc2c1ccc(C(=O)NC1CC1)c2)Nc1ccc(Cl)cc1,395.09164,[M-H]-,20.0,val,O=C(Cn1c(=O)cnc2cc(C(=O)NC3CC3)ccc21)Nc1ccc(Cl)cc1 +481448,O=C(Cn1c(=O)cnc2c1ccc(C(=O)NC1CC1)c2)Nc1ccc(Cl)cc1,431.06832,[M+Cl]-,20.0,val,O=C(Cn1c(=O)cnc2cc(C(=O)NC3CC3)ccc21)Nc1ccc(Cl)cc1 +481449,O=C(Cn1c(=O)cnc2c1ccc(C(=O)NC1CC1)c2)Nc1ccc(Cl)cc1,431.06832,[M+Cl]-,20.0,val,O=C(Cn1c(=O)cnc2cc(C(=O)NC3CC3)ccc21)Nc1ccc(Cl)cc1 +481450,O=C(Cn1c(=O)cnc2c1ccc(C(=O)NC1CC1)c2)Nc1ccc(Cl)cc1,431.06832,[M+Cl]-,60.0,val,O=C(Cn1c(=O)cnc2cc(C(=O)NC3CC3)ccc21)Nc1ccc(Cl)cc1 +481451,O=C(Cn1c(=O)cnc2c1ccc(C(=O)NC1CC1)c2)Nc1ccc(Cl)cc1,431.06832,[M+Cl]-,15.0,val,O=C(Cn1c(=O)cnc2cc(C(=O)NC3CC3)ccc21)Nc1ccc(Cl)cc1 +481452,O=C(Cn1c(=O)cnc2c1ccc(C(=O)NC1CC1)c2)Nc1ccc(Cl)cc1,431.06832,[M+Cl]-,20.0,val,O=C(Cn1c(=O)cnc2cc(C(=O)NC3CC3)ccc21)Nc1ccc(Cl)cc1 +481453,O=C(Cn1c(=O)cnc2c1ccc(C(=O)NC1CC1)c2)Nc1ccc(Cl)cc1,441.09712,[M+FA]-,20.0,val,O=C(Cn1c(=O)cnc2cc(C(=O)NC3CC3)ccc21)Nc1ccc(Cl)cc1 +481454,O=C(Cn1c(=O)cnc2c1ccc(C(=O)NC1CC1)c2)Nc1ccc(Cl)cc1,441.09712,[M+FA]-,20.0,val,O=C(Cn1c(=O)cnc2cc(C(=O)NC3CC3)ccc21)Nc1ccc(Cl)cc1 +481455,O=C(Cn1c(=O)cnc2c1ccc(C(=O)NC1CC1)c2)Nc1ccc(Cl)cc1,441.09712,[M+FA]-,60.0,val,O=C(Cn1c(=O)cnc2cc(C(=O)NC3CC3)ccc21)Nc1ccc(Cl)cc1 +481456,O=C(Cn1c(=O)cnc2c1ccc(C(=O)NC1CC1)c2)Nc1ccc(Cl)cc1,441.09712,[M+FA]-,15.0,val,O=C(Cn1c(=O)cnc2cc(C(=O)NC3CC3)ccc21)Nc1ccc(Cl)cc1 +481457,O=C(Cn1c(=O)cnc2c1ccc(C(=O)NC1CC1)c2)Nc1ccc(Cl)cc1,441.09712,[M+FA]-,20.0,val,O=C(Cn1c(=O)cnc2cc(C(=O)NC3CC3)ccc21)Nc1ccc(Cl)cc1 +481458,O=C(Cn1c(=O)cnc2c1ccc(C(=O)NC1CC1)c2)Nc1ccc(Cl)cc1,397.10619,[M+H]+,20.0,val,O=C(Cn1c(=O)cnc2cc(C(=O)NC3CC3)ccc21)Nc1ccc(Cl)cc1 +481459,O=C(Cn1c(=O)cnc2c1ccc(C(=O)NC1CC1)c2)Nc1ccc(Cl)cc1,397.10619,[M+H]+,20.0,val,O=C(Cn1c(=O)cnc2cc(C(=O)NC3CC3)ccc21)Nc1ccc(Cl)cc1 +481460,O=C(Cn1c(=O)cnc2c1ccc(C(=O)NC1CC1)c2)Nc1ccc(Cl)cc1,397.10619,[M+H]+,60.0,val,O=C(Cn1c(=O)cnc2cc(C(=O)NC3CC3)ccc21)Nc1ccc(Cl)cc1 +481461,O=C(Cn1c(=O)cnc2c1ccc(C(=O)NC1CC1)c2)Nc1ccc(Cl)cc1,397.10619,[M+H]+,15.0,val,O=C(Cn1c(=O)cnc2cc(C(=O)NC3CC3)ccc21)Nc1ccc(Cl)cc1 +481462,O=C(Cn1c(=O)cnc2c1ccc(C(=O)NC1CC1)c2)Nc1ccc(Cl)cc1,397.10619,[M+H]+,20.0,val,O=C(Cn1c(=O)cnc2cc(C(=O)NC3CC3)ccc21)Nc1ccc(Cl)cc1 +481463,O=c1oc2c(ccc(OCc3ccccc3Cl)c2)c2c1CCCC2,341.0939,[M+H]+,20.0,val,O=c1oc2cc(OCc3ccccc3Cl)ccc2c2c1CCCC2 +481464,O=c1oc2c(ccc(OCc3ccccc3Cl)c2)c2c1CCCC2,341.0939,[M+H]+,20.0,val,O=c1oc2cc(OCc3ccccc3Cl)ccc2c2c1CCCC2 +481465,O=c1oc2c(ccc(OCc3ccccc3Cl)c2)c2c1CCCC2,341.0939,[M+H]+,60.0,val,O=c1oc2cc(OCc3ccccc3Cl)ccc2c2c1CCCC2 +481466,O=c1oc2c(ccc(OCc3ccccc3Cl)c2)c2c1CCCC2,341.0939,[M+H]+,20.0,val,O=c1oc2cc(OCc3ccccc3Cl)ccc2c2c1CCCC2 +481467,O=c1oc2c(ccc(OCc3ccccc3Cl)c2)c2c1CCCC2,341.0939,[M+H]+,45.0,val,O=c1oc2cc(OCc3ccccc3Cl)ccc2c2c1CCCC2 +481468,O=c1oc2c(ccc(OCc3ccccc3Cl)c2)c2c1CCCC2,341.0939,[M+H]+,60.0,val,O=c1oc2cc(OCc3ccccc3Cl)ccc2c2c1CCCC2 +481469,O=c1oc2c(ccc(OCc3ccccc3Cl)c2)c2c1CCCC2,341.0939,[M+H]+,20.0,val,O=c1oc2cc(OCc3ccccc3Cl)ccc2c2c1CCCC2 +481470,O=c1oc2c(ccc(OCc3ccccc3Cl)c2)c2c1CCCC2,341.0939,[M+H]+,45.0,val,O=c1oc2cc(OCc3ccccc3Cl)ccc2c2c1CCCC2 +481471,O=c1oc2cc(OCc3ccccc3Cl)ccc2c2c1CCCC2,341.0939,[M+H]+,45.0,val,O=c1oc2cc(OCc3ccccc3Cl)ccc2c2c1CCCC2 +481472,O=c1oc2cc(OCc3ccccc3Cl)ccc2c2c1CCCC2,341.0939,[M+H]+,45.0,val,O=c1oc2cc(OCc3ccccc3Cl)ccc2c2c1CCCC2 +481473,O=c1oc2cc(OCc3ccccc3Cl)ccc2c2c1CCCC2,341.0939,[M+H]+,45.0,val,O=c1oc2cc(OCc3ccccc3Cl)ccc2c2c1CCCC2 +481474,O=c1oc2cc(OCc3ccccc3Cl)ccc2c2c1CCCC2,341.0939,[M+H]+,60.0,val,O=c1oc2cc(OCc3ccccc3Cl)ccc2c2c1CCCC2 +481475,O=c1oc2cc(OCc3ccccc3Cl)ccc2c2c1CCCC2,341.0939,[M+H]+,20.0,val,O=c1oc2cc(OCc3ccccc3Cl)ccc2c2c1CCCC2 +481476,COC(=O)c1ccc2c(=O)n(-c3cc(F)cc(F)c3)c(N3CCOCC3)nc2c1,402.12599,[M+H]+,20.0,val,COC(=O)c1ccc2c(=O)n(-c3cc(F)cc(F)c3)c(N3CCOCC3)nc2c1 +481477,COC(=O)c1ccc2c(=O)n(-c3cc(F)cc(F)c3)c(N3CCOCC3)nc2c1,402.12599,[M+H]+,20.0,val,COC(=O)c1ccc2c(=O)n(-c3cc(F)cc(F)c3)c(N3CCOCC3)nc2c1 +481478,COC(=O)c1ccc2c(=O)n(-c3cc(F)cc(F)c3)c(N3CCOCC3)nc2c1,402.12599,[M+H]+,45.0,val,COC(=O)c1ccc2c(=O)n(-c3cc(F)cc(F)c3)c(N3CCOCC3)nc2c1 +481479,COC(=O)c1ccc2c(=O)n(-c3cc(F)cc(F)c3)c(N3CCOCC3)nc2c1,402.12599,[M+H]+,60.0,val,COC(=O)c1ccc2c(=O)n(-c3cc(F)cc(F)c3)c(N3CCOCC3)nc2c1 +481480,COC(=O)c1ccc2c(=O)n(-c3cc(F)cc(F)c3)c(N3CCOCC3)nc2c1,402.12599,[M+H]+,20.0,val,COC(=O)c1ccc2c(=O)n(-c3cc(F)cc(F)c3)c(N3CCOCC3)nc2c1 +481481,COc1ccc(N2C(=O)c3c(ccc(I)c3)NC2c2ccc(C)o2)cc1,459.02111,[M-H]-,20.0,val,COc1ccc(N2C(=O)c3cc(I)ccc3NC2c2ccc(C)o2)cc1 +481482,COc1ccc(N2C(=O)c3c(ccc(I)c3)NC2c2ccc(C)o2)cc1,459.02111,[M-H]-,20.0,val,COc1ccc(N2C(=O)c3cc(I)ccc3NC2c2ccc(C)o2)cc1 +481483,COc1ccc(N2C(=O)c3c(ccc(I)c3)NC2c2ccc(C)o2)cc1,459.02111,[M-H]-,60.0,val,COc1ccc(N2C(=O)c3cc(I)ccc3NC2c2ccc(C)o2)cc1 +481484,COc1ccc(N2C(=O)c3c(ccc(I)c3)NC2c2ccc(C)o2)cc1,459.02111,[M-H]-,30.0,val,COc1ccc(N2C(=O)c3cc(I)ccc3NC2c2ccc(C)o2)cc1 +481485,COc1ccc(N2C(=O)c3c(ccc(I)c3)NC2c2ccc(C)o2)cc1,459.02111,[M-H]-,20.0,val,COc1ccc(N2C(=O)c3cc(I)ccc3NC2c2ccc(C)o2)cc1 +481486,COc1ccc(N2C(=O)c3c(ccc(I)c3)NC2c2ccc(C)o2)cc1,505.02659,[M+FA]-,20.0,val,COc1ccc(N2C(=O)c3cc(I)ccc3NC2c2ccc(C)o2)cc1 +481487,COc1ccc(N2C(=O)c3c(ccc(I)c3)NC2c2ccc(C)o2)cc1,505.02659,[M+FA]-,20.0,val,COc1ccc(N2C(=O)c3cc(I)ccc3NC2c2ccc(C)o2)cc1 +481488,COc1ccc(N2C(=O)c3c(ccc(I)c3)NC2c2ccc(C)o2)cc1,505.02659,[M+FA]-,60.0,val,COc1ccc(N2C(=O)c3cc(I)ccc3NC2c2ccc(C)o2)cc1 +481489,COc1ccc(N2C(=O)c3c(ccc(I)c3)NC2c2ccc(C)o2)cc1,505.02659,[M+FA]-,15.0,val,COc1ccc(N2C(=O)c3cc(I)ccc3NC2c2ccc(C)o2)cc1 +481490,COc1ccc(N2C(=O)c3c(ccc(I)c3)NC2c2ccc(C)o2)cc1,505.02659,[M+FA]-,20.0,val,COc1ccc(N2C(=O)c3cc(I)ccc3NC2c2ccc(C)o2)cc1 +481491,COc1ccc(N2C(=O)c3c(ccc(I)c3)NC2c2ccc(C)o2)cc1,461.03567,[M+H]+,20.0,val,COc1ccc(N2C(=O)c3cc(I)ccc3NC2c2ccc(C)o2)cc1 +481492,COc1ccc(N2C(=O)c3c(ccc(I)c3)NC2c2ccc(C)o2)cc1,461.03567,[M+H]+,20.0,val,COc1ccc(N2C(=O)c3cc(I)ccc3NC2c2ccc(C)o2)cc1 +481493,COc1ccc(N2C(=O)c3c(ccc(I)c3)NC2c2ccc(C)o2)cc1,461.03567,[M+H]+,60.0,val,COc1ccc(N2C(=O)c3cc(I)ccc3NC2c2ccc(C)o2)cc1 +481494,COc1ccc(N2C(=O)c3c(ccc(I)c3)NC2c2ccc(C)o2)cc1,461.03567,[M+H]+,30.0,val,COc1ccc(N2C(=O)c3cc(I)ccc3NC2c2ccc(C)o2)cc1 +481495,COc1ccc(N2C(=O)c3c(ccc(I)c3)NC2c2ccc(C)o2)cc1,461.03567,[M+H]+,20.0,val,COc1ccc(N2C(=O)c3cc(I)ccc3NC2c2ccc(C)o2)cc1 +481496,c1ccc2nc(CNCc3ccc4ccccc4n3)ccc2c1,300.14952,[M+H]+,20.0,val,c1ccc2nc(CNCc3ccc4ccccc4n3)ccc2c1 +481497,c1ccc2nc(CNCc3ccc4ccccc4n3)ccc2c1,300.14952,[M+H]+,20.0,val,c1ccc2nc(CNCc3ccc4ccccc4n3)ccc2c1 +481498,c1ccc2nc(CNCc3ccc4ccccc4n3)ccc2c1,300.14952,[M+H]+,60.0,val,c1ccc2nc(CNCc3ccc4ccccc4n3)ccc2c1 +481499,c1ccc2nc(CNCc3ccc4ccccc4n3)ccc2c1,300.14952,[M+H]+,30.0,val,c1ccc2nc(CNCc3ccc4ccccc4n3)ccc2c1 +481500,c1ccc2nc(CNCc3ccc4ccccc4n3)ccc2c1,300.14952,[M+H]+,20.0,val,c1ccc2nc(CNCc3ccc4ccccc4n3)ccc2c1 +481501,c1ccc2nc(CNCc3ccc4ccccc4n3)ccc2c1,300.14952,[M+H]+,60.0,val,c1ccc2nc(CNCc3ccc4ccccc4n3)ccc2c1 +481502,c1ccc2nc(CNCc3ccc4ccccc4n3)ccc2c1,300.14952,[M+H]+,30.0,val,c1ccc2nc(CNCc3ccc4ccccc4n3)ccc2c1 +481503,c1ccc2nc(CNCc3ccc4ccccc4n3)ccc2c1,300.14952,[M+H]+,20.0,val,c1ccc2nc(CNCc3ccc4ccccc4n3)ccc2c1 +481504,Cc1cc2c(cc1)nc(-c1ccc(NC(=O)Cc3cccs3)cc1)[nH]2,346.10196,[M-H]-,20.0,val,Cc1ccc2nc(-c3ccc(NC(=O)Cc4cccs4)cc3)[nH]c2c1 +481505,Cc1cc2c(cc1)nc(-c1ccc(NC(=O)Cc3cccs3)cc1)[nH]2,346.10196,[M-H]-,20.0,val,Cc1ccc2nc(-c3ccc(NC(=O)Cc4cccs4)cc3)[nH]c2c1 +481506,Cc1cc2c(cc1)nc(-c1ccc(NC(=O)Cc3cccs3)cc1)[nH]2,346.10196,[M-H]-,60.0,val,Cc1ccc2nc(-c3ccc(NC(=O)Cc4cccs4)cc3)[nH]c2c1 +481507,Cc1cc2c(cc1)nc(-c1ccc(NC(=O)Cc3cccs3)cc1)[nH]2,346.10196,[M-H]-,20.0,val,Cc1ccc2nc(-c3ccc(NC(=O)Cc4cccs4)cc3)[nH]c2c1 +481508,Cc1cc2c(cc1)nc(-c1ccc(NC(=O)Cc3cccs3)cc1)[nH]2,346.10196,[M-H]-,45.0,val,Cc1ccc2nc(-c3ccc(NC(=O)Cc4cccs4)cc3)[nH]c2c1 +481509,Cc1cc2c(cc1)nc(-c1ccc(NC(=O)Cc3cccs3)cc1)[nH]2,346.10196,[M-H]-,60.0,val,Cc1ccc2nc(-c3ccc(NC(=O)Cc4cccs4)cc3)[nH]c2c1 +481510,Cc1cc2c(cc1)nc(-c1ccc(NC(=O)Cc3cccs3)cc1)[nH]2,346.10196,[M-H]-,20.0,val,Cc1ccc2nc(-c3ccc(NC(=O)Cc4cccs4)cc3)[nH]c2c1 +481511,Cc1cc2c(cc1)nc(-c1ccc(NC(=O)Cc3cccs3)cc1)[nH]2,346.10196,[M-H]-,45.0,val,Cc1ccc2nc(-c3ccc(NC(=O)Cc4cccs4)cc3)[nH]c2c1 +481512,Cc1cc2c(cc1)nc(-c1ccc(NC(=O)Cc3cccs3)cc1)[nH]2,382.07863,[M+Cl]-,20.0,val,Cc1ccc2nc(-c3ccc(NC(=O)Cc4cccs4)cc3)[nH]c2c1 +481513,Cc1cc2c(cc1)nc(-c1ccc(NC(=O)Cc3cccs3)cc1)[nH]2,382.07863,[M+Cl]-,20.0,val,Cc1ccc2nc(-c3ccc(NC(=O)Cc4cccs4)cc3)[nH]c2c1 +481514,Cc1cc2c(cc1)nc(-c1ccc(NC(=O)Cc3cccs3)cc1)[nH]2,382.07863,[M+Cl]-,60.0,val,Cc1ccc2nc(-c3ccc(NC(=O)Cc4cccs4)cc3)[nH]c2c1 +481515,Cc1cc2c(cc1)nc(-c1ccc(NC(=O)Cc3cccs3)cc1)[nH]2,392.10744,[M+FA]-,20.0,val,Cc1ccc2nc(-c3ccc(NC(=O)Cc4cccs4)cc3)[nH]c2c1 +481516,Cc1cc2c(cc1)nc(-c1ccc(NC(=O)Cc3cccs3)cc1)[nH]2,392.10744,[M+FA]-,20.0,val,Cc1ccc2nc(-c3ccc(NC(=O)Cc4cccs4)cc3)[nH]c2c1 +481517,Cc1cc2c(cc1)nc(-c1ccc(NC(=O)Cc3cccs3)cc1)[nH]2,392.10744,[M+FA]-,60.0,val,Cc1ccc2nc(-c3ccc(NC(=O)Cc4cccs4)cc3)[nH]c2c1 +481518,Cc1cc2c(cc1)nc(-c1ccc(NC(=O)Cc3cccs3)cc1)[nH]2,392.10744,[M+FA]-,15.0,val,Cc1ccc2nc(-c3ccc(NC(=O)Cc4cccs4)cc3)[nH]c2c1 +481519,Cc1cc2c(cc1)nc(-c1ccc(NC(=O)Cc3cccs3)cc1)[nH]2,392.10744,[M+FA]-,20.0,val,Cc1ccc2nc(-c3ccc(NC(=O)Cc4cccs4)cc3)[nH]c2c1 +481520,Cc1cc2c(cc1)nc(-c1ccc(NC(=O)Cc3cccs3)cc1)[nH]2,348.11651,[M+H]+,20.0,val,Cc1ccc2nc(-c3ccc(NC(=O)Cc4cccs4)cc3)[nH]c2c1 +481521,Cc1cc2c(cc1)nc(-c1ccc(NC(=O)Cc3cccs3)cc1)[nH]2,348.11651,[M+H]+,20.0,val,Cc1ccc2nc(-c3ccc(NC(=O)Cc4cccs4)cc3)[nH]c2c1 +481522,Cc1cc2c(cc1)nc(-c1ccc(NC(=O)Cc3cccs3)cc1)[nH]2,348.11651,[M+H]+,60.0,val,Cc1ccc2nc(-c3ccc(NC(=O)Cc4cccs4)cc3)[nH]c2c1 +481523,Cc1cc2c(cc1)nc(-c1ccc(NC(=O)Cc3cccs3)cc1)[nH]2,348.11651,[M+H]+,20.0,val,Cc1ccc2nc(-c3ccc(NC(=O)Cc4cccs4)cc3)[nH]c2c1 +481524,Cc1cc2c(cc1)nc(-c1ccc(NC(=O)Cc3cccs3)cc1)[nH]2,348.11651,[M+H]+,45.0,val,Cc1ccc2nc(-c3ccc(NC(=O)Cc4cccs4)cc3)[nH]c2c1 +481525,Cc1cc2c(cc1)nc(-c1ccc(NC(=O)Cc3cccs3)cc1)[nH]2,348.11651,[M+H]+,60.0,val,Cc1ccc2nc(-c3ccc(NC(=O)Cc4cccs4)cc3)[nH]c2c1 +481526,Cc1cc2c(cc1)nc(-c1ccc(NC(=O)Cc3cccs3)cc1)[nH]2,348.11651,[M+H]+,20.0,val,Cc1ccc2nc(-c3ccc(NC(=O)Cc4cccs4)cc3)[nH]c2c1 +481527,Cc1cc2c(cc1)nc(-c1ccc(NC(=O)Cc3cccs3)cc1)[nH]2,348.11651,[M+H]+,45.0,val,Cc1ccc2nc(-c3ccc(NC(=O)Cc4cccs4)cc3)[nH]c2c1 +481528,CCC1SC(N/N=C/c2c3ccccc3cc3ccccc23)=NC1=O,346.10196,[M-H]-,20.0,val,CCC1SC(N/N=C/c2c3ccccc3cc3ccccc23)=NC1=O +481529,CCC1SC(N/N=C/c2c3ccccc3cc3ccccc23)=NC1=O,346.10196,[M-H]-,20.0,val,CCC1SC(N/N=C/c2c3ccccc3cc3ccccc23)=NC1=O +481530,CCC1SC(N/N=C/c2c3ccccc3cc3ccccc23)=NC1=O,346.10196,[M-H]-,45.0,val,CCC1SC(N/N=C/c2c3ccccc3cc3ccccc23)=NC1=O +481531,CCC1SC(N/N=C/c2c3ccccc3cc3ccccc23)=NC1=O,346.10196,[M-H]-,60.0,val,CCC1SC(N/N=C/c2c3ccccc3cc3ccccc23)=NC1=O +481532,CCC1SC(N/N=C/c2c3ccccc3cc3ccccc23)=NC1=O,346.10196,[M-H]-,20.0,val,CCC1SC(N/N=C/c2c3ccccc3cc3ccccc23)=NC1=O +481533,CCC1SC(N/N=C/c2c3ccccc3cc3ccccc23)=NC1=O,346.10196,[M-H]-,20.0,val,CCC1SC(N/N=C/c2c3ccccc3cc3ccccc23)=NC1=O +481534,CCC1SC(N/N=C/c2c3ccccc3cc3ccccc23)=NC1=O,346.10196,[M-H]-,45.0,val,CCC1SC(N/N=C/c2c3ccccc3cc3ccccc23)=NC1=O +481535,CCC1SC(N/N=C/c2c3ccccc3cc3ccccc23)=NC1=O,346.10196,[M-H]-,60.0,val,CCC1SC(N/N=C/c2c3ccccc3cc3ccccc23)=NC1=O +481536,Cc1cccc(NCc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)c1,346.10196,[M-H]-,20.0,val,Cc1cccc(NCc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)c1 +481537,Cc1cccc(NCc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)c1,346.10196,[M-H]-,20.0,val,Cc1cccc(NCc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)c1 +481538,Cc1cccc(NCc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)c1,346.10196,[M-H]-,45.0,val,Cc1cccc(NCc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)c1 +481539,Cc1cccc(NCc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)c1,346.10196,[M-H]-,60.0,val,Cc1cccc(NCc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)c1 +481540,Cc1cccc(NCc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)c1,346.10196,[M-H]-,20.0,val,Cc1cccc(NCc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)c1 +481541,Cc1cccc(NCc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)c1,346.10196,[M-H]-,45.0,val,Cc1cccc(NCc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)c1 +481542,Cc1cccc(NCc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)c1,346.10196,[M-H]-,60.0,val,Cc1cccc(NCc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)c1 +481543,Cc1cccc(NCc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)c1,346.10196,[M-H]-,20.0,val,Cc1cccc(NCc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)c1 +481544,Cc1ccccc1NC(=O)c1cc2c(C)nn(-c3ccccc3)c2s1,346.10196,[M-H]-,20.0,val,Cc1ccccc1NC(=O)c1cc2c(C)nn(-c3ccccc3)c2s1 +481545,Cc1ccccc1NC(=O)c1cc2c(C)nn(-c3ccccc3)c2s1,346.10196,[M-H]-,20.0,val,Cc1ccccc1NC(=O)c1cc2c(C)nn(-c3ccccc3)c2s1 +481546,Cc1ccccc1NC(=O)c1cc2c(C)nn(-c3ccccc3)c2s1,346.10196,[M-H]-,60.0,val,Cc1ccccc1NC(=O)c1cc2c(C)nn(-c3ccccc3)c2s1 +481547,Cc1ccccc1NC(=O)c1cc2c(C)nn(-c3ccccc3)c2s1,346.10196,[M-H]-,30.0,val,Cc1ccccc1NC(=O)c1cc2c(C)nn(-c3ccccc3)c2s1 +481548,Cc1ccccc1NC(=O)c1cc2c(C)nn(-c3ccccc3)c2s1,346.10196,[M-H]-,20.0,val,Cc1ccccc1NC(=O)c1cc2c(C)nn(-c3ccccc3)c2s1 +481549,Cc1ccc2nc(-c3ccc(NC(=O)Cc4cccs4)cc3)[nH]c2c1,346.10196,[M-H]-,20.0,val,Cc1ccc2nc(-c3ccc(NC(=O)Cc4cccs4)cc3)[nH]c2c1 +481550,Cc1ccc2nc(-c3ccc(NC(=O)Cc4cccs4)cc3)[nH]c2c1,346.10196,[M-H]-,20.0,val,Cc1ccc2nc(-c3ccc(NC(=O)Cc4cccs4)cc3)[nH]c2c1 +481551,Cc1ccc2nc(-c3ccc(NC(=O)Cc4cccs4)cc3)[nH]c2c1,346.10196,[M-H]-,60.0,val,Cc1ccc2nc(-c3ccc(NC(=O)Cc4cccs4)cc3)[nH]c2c1 +481552,Cc1ccc2nc(-c3ccc(NC(=O)Cc4cccs4)cc3)[nH]c2c1,346.10196,[M-H]-,20.0,val,Cc1ccc2nc(-c3ccc(NC(=O)Cc4cccs4)cc3)[nH]c2c1 +481553,Cc1ccc2nc(-c3ccc(NC(=O)Cc4cccs4)cc3)[nH]c2c1,346.10196,[M-H]-,60.0,val,Cc1ccc2nc(-c3ccc(NC(=O)Cc4cccs4)cc3)[nH]c2c1 +481554,Cc1ccc2nc(-c3ccc(NC(=O)Cc4cccs4)cc3)[nH]c2c1,346.10196,[M-H]-,20.0,val,Cc1ccc2nc(-c3ccc(NC(=O)Cc4cccs4)cc3)[nH]c2c1 +481555,Cc1ccc(C(=O)Nc2cccc(-c3cn4ccsc4n3)c2)cc1C,346.10196,[M-H]-,20.0,val,Cc1ccc(C(=O)Nc2cccc(-c3cn4ccsc4n3)c2)cc1C +481556,Cc1ccc(C(=O)Nc2cccc(-c3cn4ccsc4n3)c2)cc1C,346.10196,[M-H]-,20.0,val,Cc1ccc(C(=O)Nc2cccc(-c3cn4ccsc4n3)c2)cc1C +481557,Cc1ccc(C(=O)Nc2cccc(-c3cn4ccsc4n3)c2)cc1C,346.10196,[M-H]-,45.0,val,Cc1ccc(C(=O)Nc2cccc(-c3cn4ccsc4n3)c2)cc1C +481558,Cc1ccc(C(=O)Nc2cccc(-c3cn4ccsc4n3)c2)cc1C,346.10196,[M-H]-,60.0,val,Cc1ccc(C(=O)Nc2cccc(-c3cn4ccsc4n3)c2)cc1C +481559,Cc1ccc(C(=O)Nc2cccc(-c3cn4ccsc4n3)c2)cc1C,392.10744,[M+FA]-,20.0,val,Cc1ccc(C(=O)Nc2cccc(-c3cn4ccsc4n3)c2)cc1C +481560,Cc1ccc(C(=O)Nc2cccc(-c3cn4ccsc4n3)c2)cc1C,392.10744,[M+FA]-,20.0,val,Cc1ccc(C(=O)Nc2cccc(-c3cn4ccsc4n3)c2)cc1C +481561,Cc1ccc(C(=O)Nc2cccc(-c3cn4ccsc4n3)c2)cc1C,392.10744,[M+FA]-,60.0,val,Cc1ccc(C(=O)Nc2cccc(-c3cn4ccsc4n3)c2)cc1C +481562,Cc1ccc(C(=O)Nc2cccc(-c3cn4ccsc4n3)c2)cc1C,392.10744,[M+FA]-,15.0,val,Cc1ccc(C(=O)Nc2cccc(-c3cn4ccsc4n3)c2)cc1C +481563,Cc1ccc(C(=O)Nc2cccc(-c3cn4ccsc4n3)c2)cc1C,392.10744,[M+FA]-,20.0,val,Cc1ccc(C(=O)Nc2cccc(-c3cn4ccsc4n3)c2)cc1C +481564,Cc1ccccc1NC(=O)c1cc2c(C)nn(-c3ccccc3)c2s1,348.11651,[M+H]+,20.0,val,Cc1ccccc1NC(=O)c1cc2c(C)nn(-c3ccccc3)c2s1 +481565,Cc1ccccc1NC(=O)c1cc2c(C)nn(-c3ccccc3)c2s1,348.11651,[M+H]+,20.0,val,Cc1ccccc1NC(=O)c1cc2c(C)nn(-c3ccccc3)c2s1 +481566,Cc1ccccc1NC(=O)c1cc2c(C)nn(-c3ccccc3)c2s1,348.11651,[M+H]+,45.0,val,Cc1ccccc1NC(=O)c1cc2c(C)nn(-c3ccccc3)c2s1 +481567,Cc1ccccc1NC(=O)c1cc2c(C)nn(-c3ccccc3)c2s1,348.11651,[M+H]+,60.0,val,Cc1ccccc1NC(=O)c1cc2c(C)nn(-c3ccccc3)c2s1 +481568,Cc1ccccc1NC(=O)c1cc2c(C)nn(-c3ccccc3)c2s1,348.11651,[M+H]+,20.0,val,Cc1ccccc1NC(=O)c1cc2c(C)nn(-c3ccccc3)c2s1 +481569,Cc1ccccc1NC(=O)c1cc2c(C)nn(-c3ccccc3)c2s1,348.11651,[M+H]+,60.0,val,Cc1ccccc1NC(=O)c1cc2c(C)nn(-c3ccccc3)c2s1 +481570,Cc1ccccc1NC(=O)c1cc2c(C)nn(-c3ccccc3)c2s1,348.11651,[M+H]+,45.0,val,Cc1ccccc1NC(=O)c1cc2c(C)nn(-c3ccccc3)c2s1 +481571,Cc1ccccc1NC(=O)c1cc2c(C)nn(-c3ccccc3)c2s1,348.11651,[M+H]+,20.0,val,Cc1ccccc1NC(=O)c1cc2c(C)nn(-c3ccccc3)c2s1 +481572,Cc1cccc2cc3c(N)c(C(=O)NCc4ccccc4)sc3nc12,348.11651,[M+H]+,20.0,val,Cc1cccc2cc3c(N)c(C(=O)NCc4ccccc4)sc3nc12 +481573,Cc1cccc2cc3c(N)c(C(=O)NCc4ccccc4)sc3nc12,348.11651,[M+H]+,20.0,val,Cc1cccc2cc3c(N)c(C(=O)NCc4ccccc4)sc3nc12 +481574,Cc1cccc2cc3c(N)c(C(=O)NCc4ccccc4)sc3nc12,348.11651,[M+H]+,45.0,val,Cc1cccc2cc3c(N)c(C(=O)NCc4ccccc4)sc3nc12 +481575,Cc1cccc2cc3c(N)c(C(=O)NCc4ccccc4)sc3nc12,348.11651,[M+H]+,60.0,val,Cc1cccc2cc3c(N)c(C(=O)NCc4ccccc4)sc3nc12 +481576,Cc1cccc2cc3c(N)c(C(=O)NCc4ccccc4)sc3nc12,348.11651,[M+H]+,20.0,val,Cc1cccc2cc3c(N)c(C(=O)NCc4ccccc4)sc3nc12 +481577,Cc1cccc2cc3c(N)c(C(=O)NCc4ccccc4)sc3nc12,348.11651,[M+H]+,60.0,val,Cc1cccc2cc3c(N)c(C(=O)NCc4ccccc4)sc3nc12 +481578,Cc1cccc2cc3c(N)c(C(=O)NCc4ccccc4)sc3nc12,348.11651,[M+H]+,45.0,val,Cc1cccc2cc3c(N)c(C(=O)NCc4ccccc4)sc3nc12 +481579,Cc1cccc2cc3c(N)c(C(=O)NCc4ccccc4)sc3nc12,348.11651,[M+H]+,20.0,val,Cc1cccc2cc3c(N)c(C(=O)NCc4ccccc4)sc3nc12 +481580,Cc1ccnc(NC(=S)NC(=O)c2ccc(-c3ccccc3)cc2)c1,348.11651,[M+H]+,20.0,val,Cc1ccnc(NC(=S)NC(=O)c2ccc(-c3ccccc3)cc2)c1 +481581,Cc1ccnc(NC(=S)NC(=O)c2ccc(-c3ccccc3)cc2)c1,348.11651,[M+H]+,20.0,val,Cc1ccnc(NC(=S)NC(=O)c2ccc(-c3ccccc3)cc2)c1 +481582,Cc1ccnc(NC(=S)NC(=O)c2ccc(-c3ccccc3)cc2)c1,348.11651,[M+H]+,60.0,val,Cc1ccnc(NC(=S)NC(=O)c2ccc(-c3ccccc3)cc2)c1 +481583,Cc1ccnc(NC(=S)NC(=O)c2ccc(-c3ccccc3)cc2)c1,348.11651,[M+H]+,30.0,val,Cc1ccnc(NC(=S)NC(=O)c2ccc(-c3ccccc3)cc2)c1 +481584,Cc1ccnc(NC(=S)NC(=O)c2ccc(-c3ccccc3)cc2)c1,348.11651,[M+H]+,20.0,val,Cc1ccnc(NC(=S)NC(=O)c2ccc(-c3ccccc3)cc2)c1 +481585,Cc1ccnc(NC(=S)NC(=O)c2ccc(-c3ccccc3)cc2)c1,348.11651,[M+H]+,60.0,val,Cc1ccnc(NC(=S)NC(=O)c2ccc(-c3ccccc3)cc2)c1 +481586,Cc1ccnc(NC(=S)NC(=O)c2ccc(-c3ccccc3)cc2)c1,348.11651,[M+H]+,30.0,val,Cc1ccnc(NC(=S)NC(=O)c2ccc(-c3ccccc3)cc2)c1 +481587,Cc1ccnc(NC(=S)NC(=O)c2ccc(-c3ccccc3)cc2)c1,348.11651,[M+H]+,20.0,val,Cc1ccnc(NC(=S)NC(=O)c2ccc(-c3ccccc3)cc2)c1 +481588,Cc1ccc2nc(-c3ccc(NC(=O)Cc4cccs4)cc3)[nH]c2c1,348.11651,[M+H]+,20.0,val,Cc1ccc2nc(-c3ccc(NC(=O)Cc4cccs4)cc3)[nH]c2c1 +481589,Cc1ccc2nc(-c3ccc(NC(=O)Cc4cccs4)cc3)[nH]c2c1,348.11651,[M+H]+,20.0,val,Cc1ccc2nc(-c3ccc(NC(=O)Cc4cccs4)cc3)[nH]c2c1 +481590,Cc1ccc2nc(-c3ccc(NC(=O)Cc4cccs4)cc3)[nH]c2c1,348.11651,[M+H]+,45.0,val,Cc1ccc2nc(-c3ccc(NC(=O)Cc4cccs4)cc3)[nH]c2c1 +481591,Cc1ccc2nc(-c3ccc(NC(=O)Cc4cccs4)cc3)[nH]c2c1,348.11651,[M+H]+,60.0,val,Cc1ccc2nc(-c3ccc(NC(=O)Cc4cccs4)cc3)[nH]c2c1 +481592,Cc1ccc2nc(-c3ccc(NC(=O)Cc4cccs4)cc3)[nH]c2c1,348.11651,[M+H]+,20.0,val,Cc1ccc2nc(-c3ccc(NC(=O)Cc4cccs4)cc3)[nH]c2c1 +481593,Cc1ccc2nc(-c3ccc(NC(=O)Cc4cccs4)cc3)[nH]c2c1,348.11651,[M+H]+,60.0,val,Cc1ccc2nc(-c3ccc(NC(=O)Cc4cccs4)cc3)[nH]c2c1 +481594,Cc1ccc2nc(-c3ccc(NC(=O)Cc4cccs4)cc3)[nH]c2c1,348.11651,[M+H]+,20.0,val,Cc1ccc2nc(-c3ccc(NC(=O)Cc4cccs4)cc3)[nH]c2c1 +481595,Cc1cccc(NCc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)c1,348.11651,[M+H]+,20.0,val,Cc1cccc(NCc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)c1 +481596,Cc1cccc(NCc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)c1,348.11651,[M+H]+,20.0,val,Cc1cccc(NCc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)c1 +481597,Cc1cccc(NCc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)c1,348.11651,[M+H]+,45.0,val,Cc1cccc(NCc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)c1 +481598,Cc1cccc(NCc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)c1,348.11651,[M+H]+,60.0,val,Cc1cccc(NCc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)c1 +481599,Cc1cccc(NCc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)c1,348.11651,[M+H]+,20.0,val,Cc1cccc(NCc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)c1 +481600,Cc1cccc(NCc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)c1,348.11651,[M+H]+,60.0,val,Cc1cccc(NCc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)c1 +481601,Cc1cccc(NCc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)c1,348.11651,[M+H]+,45.0,val,Cc1cccc(NCc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)c1 +481602,Cc1cccc(NCc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)c1,348.11651,[M+H]+,20.0,val,Cc1cccc(NCc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)c1 +481603,Cc1ccc(C(=O)Nc2cccc(-c3cn4ccsc4n3)c2)cc1C,348.11651,[M+H]+,20.0,val,Cc1ccc(C(=O)Nc2cccc(-c3cn4ccsc4n3)c2)cc1C +481604,Cc1ccc(C(=O)Nc2cccc(-c3cn4ccsc4n3)c2)cc1C,348.11651,[M+H]+,20.0,val,Cc1ccc(C(=O)Nc2cccc(-c3cn4ccsc4n3)c2)cc1C +481605,Cc1ccc(C(=O)Nc2cccc(-c3cn4ccsc4n3)c2)cc1C,348.11651,[M+H]+,45.0,val,Cc1ccc(C(=O)Nc2cccc(-c3cn4ccsc4n3)c2)cc1C +481606,Cc1ccc(C(=O)Nc2cccc(-c3cn4ccsc4n3)c2)cc1C,348.11651,[M+H]+,60.0,val,Cc1ccc(C(=O)Nc2cccc(-c3cn4ccsc4n3)c2)cc1C +481607,Cc1ccc(C(=O)Nc2cccc(-c3cn4ccsc4n3)c2)cc1C,348.11651,[M+H]+,20.0,val,Cc1ccc(C(=O)Nc2cccc(-c3cn4ccsc4n3)c2)cc1C +481608,Cc1ccc(C(=O)Nc2cccc(-c3cn4ccsc4n3)c2)cc1C,348.11651,[M+H]+,60.0,val,Cc1ccc(C(=O)Nc2cccc(-c3cn4ccsc4n3)c2)cc1C +481609,Cc1ccc(C(=O)Nc2cccc(-c3cn4ccsc4n3)c2)cc1C,348.11651,[M+H]+,20.0,val,Cc1ccc(C(=O)Nc2cccc(-c3cn4ccsc4n3)c2)cc1C +481610,CCC1SC(N/N=C/c2c3ccccc3cc3ccccc23)=NC1=O,348.11651,[M+H]+,20.0,val,CCC1SC(N/N=C/c2c3ccccc3cc3ccccc23)=NC1=O +481611,CCC1SC(N/N=C/c2c3ccccc3cc3ccccc23)=NC1=O,348.11651,[M+H]+,20.0,val,CCC1SC(N/N=C/c2c3ccccc3cc3ccccc23)=NC1=O +481612,CCC1SC(N/N=C/c2c3ccccc3cc3ccccc23)=NC1=O,348.11651,[M+H]+,60.0,val,CCC1SC(N/N=C/c2c3ccccc3cc3ccccc23)=NC1=O +481613,CCC1SC(N/N=C/c2c3ccccc3cc3ccccc23)=NC1=O,348.11651,[M+H]+,30.0,val,CCC1SC(N/N=C/c2c3ccccc3cc3ccccc23)=NC1=O +481614,CCC1SC(N/N=C/c2c3ccccc3cc3ccccc23)=NC1=O,348.11651,[M+H]+,20.0,val,CCC1SC(N/N=C/c2c3ccccc3cc3ccccc23)=NC1=O +481615,CCC1SC(N/N=C/c2c3ccccc3cc3ccccc23)=NC1=O,348.11651,[M+H]+,30.0,val,CCC1SC(N/N=C/c2c3ccccc3cc3ccccc23)=NC1=O +481616,CCC1SC(N/N=C/c2c3ccccc3cc3ccccc23)=NC1=O,348.11651,[M+H]+,20.0,val,CCC1SC(N/N=C/c2c3ccccc3cc3ccccc23)=NC1=O +481617,CCC1SC(N/N=C/c2c3ccccc3cc3ccccc23)=NC1=O,348.11651,[M+H]+,60.0,val,CCC1SC(N/N=C/c2c3ccccc3cc3ccccc23)=NC1=O +481618,Cc1ccc(C(=O)CSc2nnc3ccc4ccccc4n23)cc1C,348.11651,[M+H]+,20.0,val,Cc1ccc(C(=O)CSc2nnc3ccc4ccccc4n23)cc1C +481619,Cc1ccc(C(=O)CSc2nnc3ccc4ccccc4n23)cc1C,348.11651,[M+H]+,20.0,val,Cc1ccc(C(=O)CSc2nnc3ccc4ccccc4n23)cc1C +481620,Cc1ccc(C(=O)CSc2nnc3ccc4ccccc4n23)cc1C,348.11651,[M+H]+,45.0,val,Cc1ccc(C(=O)CSc2nnc3ccc4ccccc4n23)cc1C +481621,Cc1ccc(C(=O)CSc2nnc3ccc4ccccc4n23)cc1C,348.11651,[M+H]+,60.0,val,Cc1ccc(C(=O)CSc2nnc3ccc4ccccc4n23)cc1C +481622,Cc1ccc(C(=O)CSc2nnc3ccc4ccccc4n23)cc1C,348.11651,[M+H]+,20.0,val,Cc1ccc(C(=O)CSc2nnc3ccc4ccccc4n23)cc1C +481623,Cc1cc(C)nc(Nc2nc(-c3ccccc3)c3ccccc3n2)n1,328.15567,[M+H]+,20.0,val,Cc1cc(C)nc(Nc2nc(-c3ccccc3)c3ccccc3n2)n1 +481624,Cc1cc(C)nc(Nc2nc(-c3ccccc3)c3ccccc3n2)n1,328.15567,[M+H]+,20.0,val,Cc1cc(C)nc(Nc2nc(-c3ccccc3)c3ccccc3n2)n1 +481625,Cc1cc(C)nc(Nc2nc(-c3ccccc3)c3ccccc3n2)n1,328.15567,[M+H]+,75.0,val,Cc1cc(C)nc(Nc2nc(-c3ccccc3)c3ccccc3n2)n1 +481626,Cc1cc(C)nc(Nc2nc(-c3ccccc3)c3ccccc3n2)n1,328.15567,[M+H]+,60.0,val,Cc1cc(C)nc(Nc2nc(-c3ccccc3)c3ccccc3n2)n1 +481627,Cc1cc(C)nc(Nc2nc(-c3ccccc3)c3ccccc3n2)n1,328.15567,[M+H]+,20.0,val,Cc1cc(C)nc(Nc2nc(-c3ccccc3)c3ccccc3n2)n1 +481628,Cc1cc(C)nc(Nc2nc(-c3ccccc3)c3ccccc3n2)n1,328.15567,[M+H]+,20.0,val,Cc1cc(C)nc(Nc2nc(-c3ccccc3)c3ccccc3n2)n1 +481629,Cc1cc(C)nc(Nc2nc(-c3ccccc3)c3ccccc3n2)n1,328.15567,[M+H]+,60.0,val,Cc1cc(C)nc(Nc2nc(-c3ccccc3)c3ccccc3n2)n1 +481630,Cc1cc(C)nc(Nc2nc(-c3ccccc3)c3ccccc3n2)n1,328.15567,[M+H]+,75.0,val,Cc1cc(C)nc(Nc2nc(-c3ccccc3)c3ccccc3n2)n1 +481631,Cc1cc2c(cc1)c(=O)nc(Nc1nc(C)cc(-c3ccccc3)n1)[nH]2,344.15059,[M+H]+,20.0,val,Cc1ccc2c(=O)nc(Nc3nc(C)cc(-c4ccccc4)n3)[nH]c2c1 +481632,Cc1cc2c(cc1)c(=O)nc(Nc1nc(C)cc(-c3ccccc3)n1)[nH]2,344.15059,[M+H]+,20.0,val,Cc1ccc2c(=O)nc(Nc3nc(C)cc(-c4ccccc4)n3)[nH]c2c1 +481633,Cc1cc2c(cc1)c(=O)nc(Nc1nc(C)cc(-c3ccccc3)n1)[nH]2,344.15059,[M+H]+,60.0,val,Cc1ccc2c(=O)nc(Nc3nc(C)cc(-c4ccccc4)n3)[nH]c2c1 +481634,Cc1cc2c(cc1)c(=O)nc(Nc1nc(C)cc(-c3ccccc3)n1)[nH]2,344.15059,[M+H]+,20.0,val,Cc1ccc2c(=O)nc(Nc3nc(C)cc(-c4ccccc4)n3)[nH]c2c1 +481635,Cc1cc2c(cc1)c(=O)nc(Nc1nc(C)cc(-c3ccccc3)n1)[nH]2,344.15059,[M+H]+,45.0,val,Cc1ccc2c(=O)nc(Nc3nc(C)cc(-c4ccccc4)n3)[nH]c2c1 +481636,Cc1cc2c(cc1)c(=O)nc(Nc1nc(C)cc(-c3ccccc3)n1)[nH]2,344.15059,[M+H]+,60.0,val,Cc1ccc2c(=O)nc(Nc3nc(C)cc(-c4ccccc4)n3)[nH]c2c1 +481637,Cc1cc2c(cc1)c(=O)nc(Nc1nc(C)cc(-c3ccccc3)n1)[nH]2,344.15059,[M+H]+,20.0,val,Cc1ccc2c(=O)nc(Nc3nc(C)cc(-c4ccccc4)n3)[nH]c2c1 +481638,CCc1ccc(-c2cc(C(=O)Nn3cnnc3)c3ccccc3n2)cc1,342.13603,[M-H]-,20.0,val,CCc1ccc(-c2cc(C(=O)Nn3cnnc3)c3ccccc3n2)cc1 +481639,CCc1ccc(-c2cc(C(=O)Nn3cnnc3)c3ccccc3n2)cc1,342.13603,[M-H]-,20.0,val,CCc1ccc(-c2cc(C(=O)Nn3cnnc3)c3ccccc3n2)cc1 +481640,CCc1ccc(-c2cc(C(=O)Nn3cnnc3)c3ccccc3n2)cc1,342.13603,[M-H]-,45.0,val,CCc1ccc(-c2cc(C(=O)Nn3cnnc3)c3ccccc3n2)cc1 +481641,CCc1ccc(-c2cc(C(=O)Nn3cnnc3)c3ccccc3n2)cc1,342.13603,[M-H]-,60.0,val,CCc1ccc(-c2cc(C(=O)Nn3cnnc3)c3ccccc3n2)cc1 +481642,CCc1ccc(-c2cc(C(=O)Nn3cnnc3)c3ccccc3n2)cc1,342.13603,[M-H]-,20.0,val,CCc1ccc(-c2cc(C(=O)Nn3cnnc3)c3ccccc3n2)cc1 +481643,CCc1ccc(-c2cc(C(=O)Nn3cnnc3)c3ccccc3n2)cc1,342.13603,[M-H]-,45.0,val,CCc1ccc(-c2cc(C(=O)Nn3cnnc3)c3ccccc3n2)cc1 +481644,CCc1ccc(-c2cc(C(=O)Nn3cnnc3)c3ccccc3n2)cc1,342.13603,[M-H]-,60.0,val,CCc1ccc(-c2cc(C(=O)Nn3cnnc3)c3ccccc3n2)cc1 +481645,CCc1ccc(-c2cc(C(=O)Nn3cnnc3)c3ccccc3n2)cc1,342.13603,[M-H]-,20.0,val,CCc1ccc(-c2cc(C(=O)Nn3cnnc3)c3ccccc3n2)cc1 +481646,CCc1ccc(-c2cc(C(=O)Nn3cnnc3)c3ccccc3n2)cc1,344.15059,[M+H]+,20.0,val,CCc1ccc(-c2cc(C(=O)Nn3cnnc3)c3ccccc3n2)cc1 +481647,CCc1ccc(-c2cc(C(=O)Nn3cnnc3)c3ccccc3n2)cc1,344.15059,[M+H]+,20.0,val,CCc1ccc(-c2cc(C(=O)Nn3cnnc3)c3ccccc3n2)cc1 +481648,CCc1ccc(-c2cc(C(=O)Nn3cnnc3)c3ccccc3n2)cc1,344.15059,[M+H]+,30.0,val,CCc1ccc(-c2cc(C(=O)Nn3cnnc3)c3ccccc3n2)cc1 +481649,CCc1ccc(-c2cc(C(=O)Nn3cnnc3)c3ccccc3n2)cc1,344.15059,[M+H]+,60.0,val,CCc1ccc(-c2cc(C(=O)Nn3cnnc3)c3ccccc3n2)cc1 +481650,CCc1ccc(-c2cc(C(=O)Nn3cnnc3)c3ccccc3n2)cc1,344.15059,[M+H]+,15.0,val,CCc1ccc(-c2cc(C(=O)Nn3cnnc3)c3ccccc3n2)cc1 +481651,CCc1ccc(-c2cc(C(=O)Nn3cnnc3)c3ccccc3n2)cc1,344.15059,[M+H]+,20.0,val,CCc1ccc(-c2cc(C(=O)Nn3cnnc3)c3ccccc3n2)cc1 +481652,CCc1ccc(-c2cc(C(=O)Nn3cnnc3)c3ccccc3n2)cc1,344.15059,[M+H]+,60.0,val,CCc1ccc(-c2cc(C(=O)Nn3cnnc3)c3ccccc3n2)cc1 +481653,CCc1ccc(-c2cc(C(=O)Nn3cnnc3)c3ccccc3n2)cc1,344.15059,[M+H]+,20.0,val,CCc1ccc(-c2cc(C(=O)Nn3cnnc3)c3ccccc3n2)cc1 +481654,c1coc(-c2ccnc3nc(CCCc4c[nH]c5ccccc45)nn23)c1,344.15059,[M+H]+,20.0,val,c1coc(-c2ccnc3nc(CCCc4c[nH]c5ccccc45)nn23)c1 +481655,c1coc(-c2ccnc3nc(CCCc4c[nH]c5ccccc45)nn23)c1,344.15059,[M+H]+,20.0,val,c1coc(-c2ccnc3nc(CCCc4c[nH]c5ccccc45)nn23)c1 +481656,c1coc(-c2ccnc3nc(CCCc4c[nH]c5ccccc45)nn23)c1,344.15059,[M+H]+,45.0,val,c1coc(-c2ccnc3nc(CCCc4c[nH]c5ccccc45)nn23)c1 +481657,c1coc(-c2ccnc3nc(CCCc4c[nH]c5ccccc45)nn23)c1,344.15059,[M+H]+,60.0,val,c1coc(-c2ccnc3nc(CCCc4c[nH]c5ccccc45)nn23)c1 +481658,c1coc(-c2ccnc3nc(CCCc4c[nH]c5ccccc45)nn23)c1,344.15059,[M+H]+,20.0,val,c1coc(-c2ccnc3nc(CCCc4c[nH]c5ccccc45)nn23)c1 +481659,c1coc(-c2ccnc3nc(CCCc4c[nH]c5ccccc45)nn23)c1,344.15059,[M+H]+,60.0,val,c1coc(-c2ccnc3nc(CCCc4c[nH]c5ccccc45)nn23)c1 +481660,c1coc(-c2ccnc3nc(CCCc4c[nH]c5ccccc45)nn23)c1,344.15059,[M+H]+,20.0,val,c1coc(-c2ccnc3nc(CCCc4c[nH]c5ccccc45)nn23)c1 +481661,c1coc(-c2ccnc3nc(CCCc4c[nH]c5ccccc45)nn23)c1,344.15059,[M+H]+,45.0,val,c1coc(-c2ccnc3nc(CCCc4c[nH]c5ccccc45)nn23)c1 +481662,Cc1cncc(C(=O)Nc2cccc(-c3cn4cccc(C)c4n3)c2)n1,344.15059,[M+H]+,20.0,val,Cc1cncc(C(=O)Nc2cccc(-c3cn4cccc(C)c4n3)c2)n1 +481663,Cc1cncc(C(=O)Nc2cccc(-c3cn4cccc(C)c4n3)c2)n1,344.15059,[M+H]+,20.0,val,Cc1cncc(C(=O)Nc2cccc(-c3cn4cccc(C)c4n3)c2)n1 +481664,Cc1cncc(C(=O)Nc2cccc(-c3cn4cccc(C)c4n3)c2)n1,344.15059,[M+H]+,45.0,val,Cc1cncc(C(=O)Nc2cccc(-c3cn4cccc(C)c4n3)c2)n1 +481665,Cc1cncc(C(=O)Nc2cccc(-c3cn4cccc(C)c4n3)c2)n1,344.15059,[M+H]+,60.0,val,Cc1cncc(C(=O)Nc2cccc(-c3cn4cccc(C)c4n3)c2)n1 +481666,Cc1cncc(C(=O)Nc2cccc(-c3cn4cccc(C)c4n3)c2)n1,344.15059,[M+H]+,20.0,val,Cc1cncc(C(=O)Nc2cccc(-c3cn4cccc(C)c4n3)c2)n1 +481667,Cc1cncc(C(=O)Nc2cccc(-c3cn4cccc(C)c4n3)c2)n1,344.15059,[M+H]+,60.0,val,Cc1cncc(C(=O)Nc2cccc(-c3cn4cccc(C)c4n3)c2)n1 +481668,Cc1cncc(C(=O)Nc2cccc(-c3cn4cccc(C)c4n3)c2)n1,344.15059,[M+H]+,20.0,val,Cc1cncc(C(=O)Nc2cccc(-c3cn4cccc(C)c4n3)c2)n1 +481669,Cc1cc(-c2ccccc2)nc2cc(C(=O)NCc3cccnc3)nn12,344.15059,[M+H]+,20.0,val,Cc1cc(-c2ccccc2)nc2cc(C(=O)NCc3cccnc3)nn12 +481670,Cc1cc(-c2ccccc2)nc2cc(C(=O)NCc3cccnc3)nn12,344.15059,[M+H]+,20.0,val,Cc1cc(-c2ccccc2)nc2cc(C(=O)NCc3cccnc3)nn12 +481671,Cc1cc(-c2ccccc2)nc2cc(C(=O)NCc3cccnc3)nn12,344.15059,[M+H]+,60.0,val,Cc1cc(-c2ccccc2)nc2cc(C(=O)NCc3cccnc3)nn12 +481672,Cc1cc(-c2ccccc2)nc2cc(C(=O)NCc3cccnc3)nn12,344.15059,[M+H]+,30.0,val,Cc1cc(-c2ccccc2)nc2cc(C(=O)NCc3cccnc3)nn12 +481673,Cc1cc(-c2ccccc2)nc2cc(C(=O)NCc3cccnc3)nn12,344.15059,[M+H]+,20.0,val,Cc1cc(-c2ccccc2)nc2cc(C(=O)NCc3cccnc3)nn12 +481674,Cc1cc(-c2ccccc2)nc2cc(C(=O)NCc3cccnc3)nn12,344.15059,[M+H]+,60.0,val,Cc1cc(-c2ccccc2)nc2cc(C(=O)NCc3cccnc3)nn12 +481675,Cc1cc(-c2ccccc2)nc2cc(C(=O)NCc3cccnc3)nn12,344.15059,[M+H]+,30.0,val,Cc1cc(-c2ccccc2)nc2cc(C(=O)NCc3cccnc3)nn12 +481676,Cc1cc(-c2ccccc2)nc2cc(C(=O)NCc3cccnc3)nn12,344.15059,[M+H]+,20.0,val,Cc1cc(-c2ccccc2)nc2cc(C(=O)NCc3cccnc3)nn12 +481677,O=C(c1nc2ncccn2n1)N(Cc1ccccc1)Cc1ccccc1,344.15059,[M+H]+,20.0,val,O=C(c1nc2ncccn2n1)N(Cc1ccccc1)Cc1ccccc1 +481678,O=C(c1nc2ncccn2n1)N(Cc1ccccc1)Cc1ccccc1,344.15059,[M+H]+,20.0,val,O=C(c1nc2ncccn2n1)N(Cc1ccccc1)Cc1ccccc1 +481679,O=C(c1nc2ncccn2n1)N(Cc1ccccc1)Cc1ccccc1,344.15059,[M+H]+,60.0,val,O=C(c1nc2ncccn2n1)N(Cc1ccccc1)Cc1ccccc1 +481680,O=C(c1nc2ncccn2n1)N(Cc1ccccc1)Cc1ccccc1,344.15059,[M+H]+,30.0,val,O=C(c1nc2ncccn2n1)N(Cc1ccccc1)Cc1ccccc1 +481681,O=C(c1nc2ncccn2n1)N(Cc1ccccc1)Cc1ccccc1,344.15059,[M+H]+,20.0,val,O=C(c1nc2ncccn2n1)N(Cc1ccccc1)Cc1ccccc1 +481682,O=C(c1nc2ncccn2n1)N(Cc1ccccc1)Cc1ccccc1,344.15059,[M+H]+,60.0,val,O=C(c1nc2ncccn2n1)N(Cc1ccccc1)Cc1ccccc1 +481683,O=C(c1nc2ncccn2n1)N(Cc1ccccc1)Cc1ccccc1,344.15059,[M+H]+,30.0,val,O=C(c1nc2ncccn2n1)N(Cc1ccccc1)Cc1ccccc1 +481684,O=C(c1nc2ncccn2n1)N(Cc1ccccc1)Cc1ccccc1,344.15059,[M+H]+,20.0,val,O=C(c1nc2ncccn2n1)N(Cc1ccccc1)Cc1ccccc1 +481685,Cc1ccc2c(=O)nc(Nc3nc(C)cc(-c4ccccc4)n3)[nH]c2c1,344.15059,[M+H]+,20.0,val,Cc1ccc2c(=O)nc(Nc3nc(C)cc(-c4ccccc4)n3)[nH]c2c1 +481686,Cc1ccc2c(=O)nc(Nc3nc(C)cc(-c4ccccc4)n3)[nH]c2c1,344.15059,[M+H]+,20.0,val,Cc1ccc2c(=O)nc(Nc3nc(C)cc(-c4ccccc4)n3)[nH]c2c1 +481687,Cc1ccc2c(=O)nc(Nc3nc(C)cc(-c4ccccc4)n3)[nH]c2c1,344.15059,[M+H]+,60.0,val,Cc1ccc2c(=O)nc(Nc3nc(C)cc(-c4ccccc4)n3)[nH]c2c1 +481688,Cc1ccc2c(=O)nc(Nc3nc(C)cc(-c4ccccc4)n3)[nH]c2c1,344.15059,[M+H]+,20.0,val,Cc1ccc2c(=O)nc(Nc3nc(C)cc(-c4ccccc4)n3)[nH]c2c1 +481689,Cc1ccc2c(=O)nc(Nc3nc(C)cc(-c4ccccc4)n3)[nH]c2c1,344.15059,[M+H]+,60.0,val,Cc1ccc2c(=O)nc(Nc3nc(C)cc(-c4ccccc4)n3)[nH]c2c1 +481690,Cc1ccc2c(=O)nc(Nc3nc(C)cc(-c4ccccc4)n3)[nH]c2c1,344.15059,[M+H]+,20.0,val,Cc1ccc2c(=O)nc(Nc3nc(C)cc(-c4ccccc4)n3)[nH]c2c1 +481691,Cc1ccccc1S(=O)(=O)Nc1ccc2c(c1)Cc1ccccc1-2,334.09072,[M-H]-,20.0,val,Cc1ccccc1S(=O)(=O)Nc1ccc2c(c1)Cc1ccccc1-2 +481692,Cc1ccccc1S(=O)(=O)Nc1ccc2c(c1)Cc1ccccc1-2,334.09072,[M-H]-,20.0,val,Cc1ccccc1S(=O)(=O)Nc1ccc2c(c1)Cc1ccccc1-2 +481693,Cc1ccccc1S(=O)(=O)Nc1ccc2c(c1)Cc1ccccc1-2,334.09072,[M-H]-,60.0,val,Cc1ccccc1S(=O)(=O)Nc1ccc2c(c1)Cc1ccccc1-2 +481694,Cc1ccccc1S(=O)(=O)Nc1ccc2c(c1)Cc1ccccc1-2,334.09072,[M-H]-,20.0,val,Cc1ccccc1S(=O)(=O)Nc1ccc2c(c1)Cc1ccccc1-2 +481695,Cc1ccccc1S(=O)(=O)Nc1ccc2c(c1)Cc1ccccc1-2,334.09072,[M-H]-,20.0,val,Cc1ccccc1S(=O)(=O)Nc1ccc2c(c1)Cc1ccccc1-2 +481696,Cc1ccccc1S(=O)(=O)Nc1ccc2c(c1)Cc1ccccc1-2,334.09072,[M-H]-,60.0,val,Cc1ccccc1S(=O)(=O)Nc1ccc2c(c1)Cc1ccccc1-2 +481697,C#CCOc1c(OC)cc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1,350.1034,[M-H]-,20.0,val,C#CCOc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1OC +481698,C#CCOc1c(OC)cc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1,350.1034,[M-H]-,20.0,val,C#CCOc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1OC +481699,C#CCOc1c(OC)cc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1,350.1034,[M-H]-,60.0,val,C#CCOc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1OC +481700,C#CCOc1c(OC)cc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1,350.1034,[M-H]-,30.0,val,C#CCOc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1OC +481701,C#CCOc1c(OC)cc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1,350.1034,[M-H]-,20.0,val,C#CCOc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1OC +481702,C#CCOc1c(OC)cc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1,350.1034,[M-H]-,60.0,val,C#CCOc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1OC +481703,C#CCOc1c(OC)cc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1,350.1034,[M-H]-,30.0,val,C#CCOc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1OC +481704,C#CCOc1c(OC)cc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1,350.1034,[M-H]-,20.0,val,C#CCOc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1OC +481705,COc1c(OC)c2c(cc1)cc1-c3cc4c(cc3CCn1c2=O)OCO4,352.11795,[M+H]+,20.0,val,COc1ccc2cc3n(c(=O)c2c1OC)CCc1cc2c(cc1-3)OCO2 +481706,COc1c(OC)c2c(cc1)cc1-c3cc4c(cc3CCn1c2=O)OCO4,352.11795,[M+H]+,20.0,val,COc1ccc2cc3n(c(=O)c2c1OC)CCc1cc2c(cc1-3)OCO2 +481707,COc1c(OC)c2c(cc1)cc1-c3cc4c(cc3CCn1c2=O)OCO4,352.11795,[M+H]+,60.0,val,COc1ccc2cc3n(c(=O)c2c1OC)CCc1cc2c(cc1-3)OCO2 +481708,COc1c(OC)c2c(cc1)cc1-c3cc4c(cc3CCn1c2=O)OCO4,352.11795,[M+H]+,20.0,val,COc1ccc2cc3n(c(=O)c2c1OC)CCc1cc2c(cc1-3)OCO2 +481709,COc1c(OC)c2c(cc1)cc1-c3cc4c(cc3CCn1c2=O)OCO4,352.11795,[M+H]+,45.0,val,COc1ccc2cc3n(c(=O)c2c1OC)CCc1cc2c(cc1-3)OCO2 +481710,COc1c(OC)c2c(cc1)cc1-c3cc4c(cc3CCn1c2=O)OCO4,352.11795,[M+H]+,60.0,val,COc1ccc2cc3n(c(=O)c2c1OC)CCc1cc2c(cc1-3)OCO2 +481711,COc1c(OC)c2c(cc1)cc1-c3cc4c(cc3CCn1c2=O)OCO4,352.11795,[M+H]+,20.0,val,COc1ccc2cc3n(c(=O)c2c1OC)CCc1cc2c(cc1-3)OCO2 +481712,COc1c(OC)c2c(cc1)cc1-c3cc4c(cc3CCn1c2=O)OCO4,352.11795,[M+H]+,45.0,val,COc1ccc2cc3n(c(=O)c2c1OC)CCc1cc2c(cc1-3)OCO2 +481713,CCOC(=O)c1c(-c2ccc(OC)cc2)oc2ccc(OCC#N)cc12,352.11795,[M+H]+,20.0,val,CCOC(=O)c1c(-c2ccc(OC)cc2)oc2ccc(OCC#N)cc12 +481714,CCOC(=O)c1c(-c2ccc(OC)cc2)oc2ccc(OCC#N)cc12,352.11795,[M+H]+,20.0,val,CCOC(=O)c1c(-c2ccc(OC)cc2)oc2ccc(OCC#N)cc12 +481715,CCOC(=O)c1c(-c2ccc(OC)cc2)oc2ccc(OCC#N)cc12,352.11795,[M+H]+,60.0,val,CCOC(=O)c1c(-c2ccc(OC)cc2)oc2ccc(OCC#N)cc12 +481716,CCOC(=O)c1c(-c2ccc(OC)cc2)oc2ccc(OCC#N)cc12,352.11795,[M+H]+,30.0,val,CCOC(=O)c1c(-c2ccc(OC)cc2)oc2ccc(OCC#N)cc12 +481717,CCOC(=O)c1c(-c2ccc(OC)cc2)oc2ccc(OCC#N)cc12,352.11795,[M+H]+,20.0,val,CCOC(=O)c1c(-c2ccc(OC)cc2)oc2ccc(OCC#N)cc12 +481718,COc1cc(C(=O)NCC(O)c2ccc(-c3ccco3)cc2)c(Br)cc1,414.03464,[M-H]-,20.0,val,COc1ccc(Br)c(C(=O)NCC(O)c2ccc(-c3ccco3)cc2)c1 +481719,COc1cc(C(=O)NCC(O)c2ccc(-c3ccco3)cc2)c(Br)cc1,414.03464,[M-H]-,20.0,val,COc1ccc(Br)c(C(=O)NCC(O)c2ccc(-c3ccco3)cc2)c1 +481720,COc1cc(C(=O)NCC(O)c2ccc(-c3ccco3)cc2)c(Br)cc1,414.03464,[M-H]-,60.0,val,COc1ccc(Br)c(C(=O)NCC(O)c2ccc(-c3ccco3)cc2)c1 +481721,COc1cc(C(=O)NCC(O)c2ccc(-c3ccco3)cc2)c(Br)cc1,414.03464,[M-H]-,30.0,val,COc1ccc(Br)c(C(=O)NCC(O)c2ccc(-c3ccco3)cc2)c1 +481722,COc1cc(C(=O)NCC(O)c2ccc(-c3ccco3)cc2)c(Br)cc1,414.03464,[M-H]-,20.0,val,COc1ccc(Br)c(C(=O)NCC(O)c2ccc(-c3ccco3)cc2)c1 +481723,COc1cc(C(=O)NCC(O)c2ccc(-c3ccco3)cc2)c(Br)cc1,460.04012,[M+FA]-,20.0,val,COc1ccc(Br)c(C(=O)NCC(O)c2ccc(-c3ccco3)cc2)c1 +481724,COc1cc(C(=O)NCC(O)c2ccc(-c3ccco3)cc2)c(Br)cc1,460.04012,[M+FA]-,20.0,val,COc1ccc(Br)c(C(=O)NCC(O)c2ccc(-c3ccco3)cc2)c1 +481725,COc1cc(C(=O)NCC(O)c2ccc(-c3ccco3)cc2)c(Br)cc1,460.04012,[M+FA]-,60.0,val,COc1ccc(Br)c(C(=O)NCC(O)c2ccc(-c3ccco3)cc2)c1 +481726,COc1cc(C(=O)NCC(O)c2ccc(-c3ccco3)cc2)c(Br)cc1,460.04012,[M+FA]-,15.0,val,COc1ccc(Br)c(C(=O)NCC(O)c2ccc(-c3ccco3)cc2)c1 +481727,COc1cc(C(=O)NCC(O)c2ccc(-c3ccco3)cc2)c(Br)cc1,460.04012,[M+FA]-,20.0,val,COc1ccc(Br)c(C(=O)NCC(O)c2ccc(-c3ccco3)cc2)c1 +481728,COc1cc(C(=O)NCC(O)c2ccc(-c3ccco3)cc2)c(Br)cc1,398.03864,[M+H-H2O]+,20.0,val,COc1ccc(Br)c(C(=O)NCC(O)c2ccc(-c3ccco3)cc2)c1 +481729,COc1cc(C(=O)NCC(O)c2ccc(-c3ccco3)cc2)c(Br)cc1,398.03864,[M+H-H2O]+,20.0,val,COc1ccc(Br)c(C(=O)NCC(O)c2ccc(-c3ccco3)cc2)c1 +481730,COc1cc(C(=O)NCC(O)c2ccc(-c3ccco3)cc2)c(Br)cc1,398.03864,[M+H-H2O]+,60.0,val,COc1ccc(Br)c(C(=O)NCC(O)c2ccc(-c3ccco3)cc2)c1 +481731,COc1cc(C(=O)NCC(O)c2ccc(-c3ccco3)cc2)c(Br)cc1,398.03864,[M+H-H2O]+,30.0,val,COc1ccc(Br)c(C(=O)NCC(O)c2ccc(-c3ccco3)cc2)c1 +481732,COc1cc(C(=O)NCC(O)c2ccc(-c3ccco3)cc2)c(Br)cc1,398.03864,[M+H-H2O]+,20.0,val,COc1ccc(Br)c(C(=O)NCC(O)c2ccc(-c3ccco3)cc2)c1 +481733,CNCc1cc(Oc2cc3c(cc2)n(C(=O)Nc2nn(C)c(C(F)(F)F)c2)cc3)ncn1,444.14013,[M-H]-,20.0,val,CNCc1cc(Oc2ccc3c(ccn3C(=O)Nc3cc(C(F)(F)F)n(C)n3)c2)ncn1 +481734,CNCc1cc(Oc2cc3c(cc2)n(C(=O)Nc2nn(C)c(C(F)(F)F)c2)cc3)ncn1,444.14013,[M-H]-,20.0,val,CNCc1cc(Oc2ccc3c(ccn3C(=O)Nc3cc(C(F)(F)F)n(C)n3)c2)ncn1 +481735,CNCc1cc(Oc2cc3c(cc2)n(C(=O)Nc2nn(C)c(C(F)(F)F)c2)cc3)ncn1,444.14013,[M-H]-,60.0,val,CNCc1cc(Oc2ccc3c(ccn3C(=O)Nc3cc(C(F)(F)F)n(C)n3)c2)ncn1 +481736,CNCc1cc(Oc2cc3c(cc2)n(C(=O)Nc2nn(C)c(C(F)(F)F)c2)cc3)ncn1,444.14013,[M-H]-,15.0,val,CNCc1cc(Oc2ccc3c(ccn3C(=O)Nc3cc(C(F)(F)F)n(C)n3)c2)ncn1 +481737,CNCc1cc(Oc2cc3c(cc2)n(C(=O)Nc2nn(C)c(C(F)(F)F)c2)cc3)ncn1,444.14013,[M-H]-,20.0,val,CNCc1cc(Oc2ccc3c(ccn3C(=O)Nc3cc(C(F)(F)F)n(C)n3)c2)ncn1 +481738,CNCc1cc(Oc2cc3c(cc2)n(C(=O)Nc2nn(C)c(C(F)(F)F)c2)cc3)ncn1,446.15468,[M+H]+,20.0,val,CNCc1cc(Oc2ccc3c(ccn3C(=O)Nc3cc(C(F)(F)F)n(C)n3)c2)ncn1 +481739,CNCc1cc(Oc2cc3c(cc2)n(C(=O)Nc2nn(C)c(C(F)(F)F)c2)cc3)ncn1,446.15468,[M+H]+,20.0,val,CNCc1cc(Oc2ccc3c(ccn3C(=O)Nc3cc(C(F)(F)F)n(C)n3)c2)ncn1 +481740,CNCc1cc(Oc2cc3c(cc2)n(C(=O)Nc2nn(C)c(C(F)(F)F)c2)cc3)ncn1,446.15468,[M+H]+,60.0,val,CNCc1cc(Oc2ccc3c(ccn3C(=O)Nc3cc(C(F)(F)F)n(C)n3)c2)ncn1 +481741,CNCc1cc(Oc2cc3c(cc2)n(C(=O)Nc2nn(C)c(C(F)(F)F)c2)cc3)ncn1,446.15468,[M+H]+,15.0,val,CNCc1cc(Oc2ccc3c(ccn3C(=O)Nc3cc(C(F)(F)F)n(C)n3)c2)ncn1 +481742,CNCc1cc(Oc2cc3c(cc2)n(C(=O)Nc2nn(C)c(C(F)(F)F)c2)cc3)ncn1,446.15468,[M+H]+,20.0,val,CNCc1cc(Oc2ccc3c(ccn3C(=O)Nc3cc(C(F)(F)F)n(C)n3)c2)ncn1 +481743,CNCc1cc(Oc2cc3c(cc2)n(C(=O)Nc2nn(C)c(C(F)(F)F)c2)cc3)ncn1,446.15468,[M+H]+,45.0,val,CNCc1cc(Oc2ccc3c(ccn3C(=O)Nc3cc(C(F)(F)F)n(C)n3)c2)ncn1 +481744,CNCc1cc(Oc2cc3c(cc2)n(C(=O)Nc2nn(C)c(C(F)(F)F)c2)cc3)ncn1,446.15468,[M+H]+,60.0,val,CNCc1cc(Oc2ccc3c(ccn3C(=O)Nc3cc(C(F)(F)F)n(C)n3)c2)ncn1 +481745,CNCc1cc(Oc2cc3c(cc2)n(C(=O)Nc2nn(C)c(C(F)(F)F)c2)cc3)ncn1,446.15468,[M+H]+,20.0,val,CNCc1cc(Oc2ccc3c(ccn3C(=O)Nc3cc(C(F)(F)F)n(C)n3)c2)ncn1 +481746,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2cc(F)ccc2)no1,366.12594,[M-H]-,20.0,val,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2cccc(F)c2)no1 +481747,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2cc(F)ccc2)no1,366.12594,[M-H]-,20.0,val,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2cccc(F)c2)no1 +481748,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2cc(F)ccc2)no1,366.12594,[M-H]-,60.0,val,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2cccc(F)c2)no1 +481749,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2cc(F)ccc2)no1,366.12594,[M-H]-,15.0,val,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2cccc(F)c2)no1 +481750,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2cc(F)ccc2)no1,366.12594,[M-H]-,20.0,val,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2cccc(F)c2)no1 +481751,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccc(F)cc2)no1,366.12594,[M-H]-,20.0,val,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccc(F)cc2)no1 +481752,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccc(F)cc2)no1,366.12594,[M-H]-,20.0,val,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccc(F)cc2)no1 +481753,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccc(F)cc2)no1,366.12594,[M-H]-,60.0,val,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccc(F)cc2)no1 +481754,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccc(F)cc2)no1,366.12594,[M-H]-,15.0,val,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccc(F)cc2)no1 +481755,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccc(F)cc2)no1,366.12594,[M-H]-,20.0,val,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccc(F)cc2)no1 +481756,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccc(F)cc2)no1,366.12594,[M-H]-,60.0,val,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccc(F)cc2)no1 +481757,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccc(F)cc2)no1,366.12594,[M-H]-,15.0,val,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccc(F)cc2)no1 +481758,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccc(F)cc2)no1,366.12594,[M-H]-,20.0,val,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccc(F)cc2)no1 +481759,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccc(F)cc2)no1,402.10262,[M+Cl]-,20.0,val,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccc(F)cc2)no1 +481760,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccc(F)cc2)no1,402.10262,[M+Cl]-,30.0,val,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccc(F)cc2)no1 +481761,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2F)no1,366.12594,[M-H]-,20.0,val,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2F)no1 +481762,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2F)no1,366.12594,[M-H]-,20.0,val,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2F)no1 +481763,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2F)no1,366.12594,[M-H]-,15.0,val,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2F)no1 +481764,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2F)no1,366.12594,[M-H]-,20.0,val,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2F)no1 +481765,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2cc(F)ccc2)no1,368.1405,[M+H]+,20.0,val,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2cccc(F)c2)no1 +481766,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2cc(F)ccc2)no1,368.1405,[M+H]+,20.0,val,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2cccc(F)c2)no1 +481767,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2cc(F)ccc2)no1,368.1405,[M+H]+,60.0,val,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2cccc(F)c2)no1 +481768,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2cc(F)ccc2)no1,368.1405,[M+H]+,15.0,val,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2cccc(F)c2)no1 +481769,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2cc(F)ccc2)no1,368.1405,[M+H]+,20.0,val,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2cccc(F)c2)no1 +481770,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2F)no1,368.1405,[M+H]+,20.0,val,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2F)no1 +481771,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2F)no1,368.1405,[M+H]+,20.0,val,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2F)no1 +481772,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2F)no1,368.1405,[M+H]+,60.0,val,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2F)no1 +481773,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2F)no1,368.1405,[M+H]+,15.0,val,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2F)no1 +481774,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2F)no1,368.1405,[M+H]+,20.0,val,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2F)no1 +481775,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccc(F)cc2)no1,368.1405,[M+H]+,20.0,val,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccc(F)cc2)no1 +481776,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccc(F)cc2)no1,368.1405,[M+H]+,20.0,val,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccc(F)cc2)no1 +481777,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccc(F)cc2)no1,368.1405,[M+H]+,60.0,val,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccc(F)cc2)no1 +481778,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccc(F)cc2)no1,368.1405,[M+H]+,15.0,val,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccc(F)cc2)no1 +481779,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccc(F)cc2)no1,368.1405,[M+H]+,20.0,val,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccc(F)cc2)no1 +481780,O=C(c1cc(-c2ccccc2)on1)N1CCC(COc2ccc(F)cn2)C1,368.1405,[M+H]+,20.0,val,O=C(c1cc(-c2ccccc2)on1)N1CCC(COc2ccc(F)cn2)C1 +481781,O=C(c1cc(-c2ccccc2)on1)N1CCC(COc2ccc(F)cn2)C1,368.1405,[M+H]+,20.0,val,O=C(c1cc(-c2ccccc2)on1)N1CCC(COc2ccc(F)cn2)C1 +481782,O=C(c1cc(-c2ccccc2)on1)N1CCC(COc2ccc(F)cn2)C1,368.1405,[M+H]+,60.0,val,O=C(c1cc(-c2ccccc2)on1)N1CCC(COc2ccc(F)cn2)C1 +481783,O=C(c1cc(-c2ccccc2)on1)N1CCC(COc2ccc(F)cn2)C1,368.1405,[M+H]+,30.0,val,O=C(c1cc(-c2ccccc2)on1)N1CCC(COc2ccc(F)cn2)C1 +481784,O=C(c1cc(-c2ccccc2)on1)N1CCC(COc2ccc(F)cn2)C1,368.1405,[M+H]+,20.0,val,O=C(c1cc(-c2ccccc2)on1)N1CCC(COc2ccc(F)cn2)C1 +481785,COC(=O)c1cc2c(cc1)c(=O)n(-c1cc(F)c(C)cc1)c(N1CCSC1)n2,400.11257,[M+H]+,20.0,val,COC(=O)c1ccc2c(=O)n(-c3ccc(C)c(F)c3)c(N3CCSC3)nc2c1 +481786,COC(=O)c1cc2c(cc1)c(=O)n(-c1cc(F)c(C)cc1)c(N1CCSC1)n2,400.11257,[M+H]+,20.0,val,COC(=O)c1ccc2c(=O)n(-c3ccc(C)c(F)c3)c(N3CCSC3)nc2c1 +481787,COC(=O)c1cc2c(cc1)c(=O)n(-c1cc(F)c(C)cc1)c(N1CCSC1)n2,400.11257,[M+H]+,60.0,val,COC(=O)c1ccc2c(=O)n(-c3ccc(C)c(F)c3)c(N3CCSC3)nc2c1 +481788,COC(=O)c1cc2c(cc1)c(=O)n(-c1cc(F)c(C)cc1)c(N1CCSC1)n2,400.11257,[M+H]+,20.0,val,COC(=O)c1ccc2c(=O)n(-c3ccc(C)c(F)c3)c(N3CCSC3)nc2c1 +481789,COC(=O)c1cc2c(cc1)c(=O)n(-c1cc(F)c(C)cc1)c(N1CCSC1)n2,400.11257,[M+H]+,45.0,val,COC(=O)c1ccc2c(=O)n(-c3ccc(C)c(F)c3)c(N3CCSC3)nc2c1 +481790,COC(=O)c1cc2c(cc1)c(=O)n(-c1cc(F)c(C)cc1)c(N1CCSC1)n2,400.11257,[M+H]+,60.0,val,COC(=O)c1ccc2c(=O)n(-c3ccc(C)c(F)c3)c(N3CCSC3)nc2c1 +481791,COC(=O)c1cc2c(cc1)c(=O)n(-c1cc(F)c(C)cc1)c(N1CCSC1)n2,400.11257,[M+H]+,20.0,val,COC(=O)c1ccc2c(=O)n(-c3ccc(C)c(F)c3)c(N3CCSC3)nc2c1 +481792,COC(=O)c1cc2c(cc1)c(=O)n(-c1cc(F)c(C)cc1)c(N1CCSC1)n2,400.11257,[M+H]+,45.0,val,COC(=O)c1ccc2c(=O)n(-c3ccc(C)c(F)c3)c(N3CCSC3)nc2c1 +481793,CCOc1cn(-c2ccc(F)cc2)nc1C(=O)Nc1ccc2c(c1)OCCO2,384.13541,[M+H]+,20.0,val,CCOc1cn(-c2ccc(F)cc2)nc1C(=O)Nc1ccc2c(c1)OCCO2 +481794,CCOc1cn(-c2ccc(F)cc2)nc1C(=O)Nc1ccc2c(c1)OCCO2,384.13541,[M+H]+,20.0,val,CCOc1cn(-c2ccc(F)cc2)nc1C(=O)Nc1ccc2c(c1)OCCO2 +481795,CCOc1cn(-c2ccc(F)cc2)nc1C(=O)Nc1ccc2c(c1)OCCO2,384.13541,[M+H]+,60.0,val,CCOc1cn(-c2ccc(F)cc2)nc1C(=O)Nc1ccc2c(c1)OCCO2 +481796,CCOc1cn(-c2ccc(F)cc2)nc1C(=O)Nc1ccc2c(c1)OCCO2,384.13541,[M+H]+,30.0,val,CCOc1cn(-c2ccc(F)cc2)nc1C(=O)Nc1ccc2c(c1)OCCO2 +481797,CCOc1cn(-c2ccc(F)cc2)nc1C(=O)Nc1ccc2c(c1)OCCO2,384.13541,[M+H]+,20.0,val,CCOc1cn(-c2ccc(F)cc2)nc1C(=O)Nc1ccc2c(c1)OCCO2 +481798,CCOc1cn(-c2ccc(F)cc2)nc1C(=O)Nc1ccc2c(c1)OCCO2,384.13541,[M+H]+,60.0,val,CCOc1cn(-c2ccc(F)cc2)nc1C(=O)Nc1ccc2c(c1)OCCO2 +481799,CCOc1cn(-c2ccc(F)cc2)nc1C(=O)Nc1ccc2c(c1)OCCO2,384.13541,[M+H]+,30.0,val,CCOc1cn(-c2ccc(F)cc2)nc1C(=O)Nc1ccc2c(c1)OCCO2 +481800,CCOc1cn(-c2ccc(F)cc2)nc1C(=O)Nc1ccc2c(c1)OCCO2,384.13541,[M+H]+,20.0,val,CCOc1cn(-c2ccc(F)cc2)nc1C(=O)Nc1ccc2c(c1)OCCO2 +481801,CC1Cc2ccccc2C1NC(=O)c1c[nH]c(=O)c2ccccc12,317.12955,[M-H]-,20.0,val,CC1Cc2ccccc2C1NC(=O)c1c[nH]c(=O)c2ccccc12 +481802,CC1Cc2ccccc2C1NC(=O)c1c[nH]c(=O)c2ccccc12,317.12955,[M-H]-,20.0,val,CC1Cc2ccccc2C1NC(=O)c1c[nH]c(=O)c2ccccc12 +481803,CC1Cc2ccccc2C1NC(=O)c1c[nH]c(=O)c2ccccc12,317.12955,[M-H]-,60.0,val,CC1Cc2ccccc2C1NC(=O)c1c[nH]c(=O)c2ccccc12 +481804,CC1Cc2ccccc2C1NC(=O)c1c[nH]c(=O)c2ccccc12,317.12955,[M-H]-,20.0,val,CC1Cc2ccccc2C1NC(=O)c1c[nH]c(=O)c2ccccc12 +481805,CC1Cc2ccccc2C1NC(=O)c1c[nH]c(=O)c2ccccc12,317.12955,[M-H]-,45.0,val,CC1Cc2ccccc2C1NC(=O)c1c[nH]c(=O)c2ccccc12 +481806,CC1Cc2ccccc2C1NC(=O)c1c[nH]c(=O)c2ccccc12,317.12955,[M-H]-,60.0,val,CC1Cc2ccccc2C1NC(=O)c1c[nH]c(=O)c2ccccc12 +481807,CC1Cc2ccccc2C1NC(=O)c1c[nH]c(=O)c2ccccc12,317.12955,[M-H]-,20.0,val,CC1Cc2ccccc2C1NC(=O)c1c[nH]c(=O)c2ccccc12 +481808,CC1Cc2ccccc2C1NC(=O)c1c[nH]c(=O)c2ccccc12,317.12955,[M-H]-,45.0,val,CC1Cc2ccccc2C1NC(=O)c1c[nH]c(=O)c2ccccc12 +481809,CC1Cc2ccccc2C1NC(=O)c1c[nH]c(=O)c2ccccc12,363.13503,[M+FA]-,20.0,val,CC1Cc2ccccc2C1NC(=O)c1c[nH]c(=O)c2ccccc12 +481810,CC1Cc2ccccc2C1NC(=O)c1c[nH]c(=O)c2ccccc12,363.13503,[M+FA]-,20.0,val,CC1Cc2ccccc2C1NC(=O)c1c[nH]c(=O)c2ccccc12 +481811,CC1Cc2ccccc2C1NC(=O)c1c[nH]c(=O)c2ccccc12,363.13503,[M+FA]-,60.0,val,CC1Cc2ccccc2C1NC(=O)c1c[nH]c(=O)c2ccccc12 +481812,CC1Cc2ccccc2C1NC(=O)c1c[nH]c(=O)c2ccccc12,363.13503,[M+FA]-,15.0,val,CC1Cc2ccccc2C1NC(=O)c1c[nH]c(=O)c2ccccc12 +481813,CC1Cc2ccccc2C1NC(=O)c1c[nH]c(=O)c2ccccc12,363.13503,[M+FA]-,20.0,val,CC1Cc2ccccc2C1NC(=O)c1c[nH]c(=O)c2ccccc12 +481814,CC1Cc2ccccc2C1NC(=O)c1c[nH]c(=O)c2ccccc12,319.1441,[M+H]+,20.0,val,CC1Cc2ccccc2C1NC(=O)c1c[nH]c(=O)c2ccccc12 +481815,CC1Cc2ccccc2C1NC(=O)c1c[nH]c(=O)c2ccccc12,319.1441,[M+H]+,20.0,val,CC1Cc2ccccc2C1NC(=O)c1c[nH]c(=O)c2ccccc12 +481816,CC1Cc2ccccc2C1NC(=O)c1c[nH]c(=O)c2ccccc12,319.1441,[M+H]+,60.0,val,CC1Cc2ccccc2C1NC(=O)c1c[nH]c(=O)c2ccccc12 +481817,CC1Cc2ccccc2C1NC(=O)c1c[nH]c(=O)c2ccccc12,319.1441,[M+H]+,30.0,val,CC1Cc2ccccc2C1NC(=O)c1c[nH]c(=O)c2ccccc12 +481818,CC1Cc2ccccc2C1NC(=O)c1c[nH]c(=O)c2ccccc12,319.1441,[M+H]+,20.0,val,CC1Cc2ccccc2C1NC(=O)c1c[nH]c(=O)c2ccccc12 +481819,COc1c(C(=O)N2CC=C(c3ccccc3)C2)[nH]c2ccccc12,319.1441,[M+H]+,20.0,val,COc1c(C(=O)N2CC=C(c3ccccc3)C2)[nH]c2ccccc12 +481820,COc1c(C(=O)N2CC=C(c3ccccc3)C2)[nH]c2ccccc12,319.1441,[M+H]+,20.0,val,COc1c(C(=O)N2CC=C(c3ccccc3)C2)[nH]c2ccccc12 +481821,COc1c(C(=O)N2CC=C(c3ccccc3)C2)[nH]c2ccccc12,319.1441,[M+H]+,60.0,val,COc1c(C(=O)N2CC=C(c3ccccc3)C2)[nH]c2ccccc12 +481822,COc1c(C(=O)N2CC=C(c3ccccc3)C2)[nH]c2ccccc12,319.1441,[M+H]+,30.0,val,COc1c(C(=O)N2CC=C(c3ccccc3)C2)[nH]c2ccccc12 +481823,COc1c(C(=O)N2CC=C(c3ccccc3)C2)[nH]c2ccccc12,319.1441,[M+H]+,20.0,val,COc1c(C(=O)N2CC=C(c3ccccc3)C2)[nH]c2ccccc12 +481824,CCN(CC)c1cc2c(cc1)nc1-c(cc(=O)c3ccccc13)o2,319.1441,[M+H]+,20.0,val,CCN(CC)c1ccc2nc3c4ccccc4c(=O)cc-3oc2c1 +481825,CCN(CC)c1cc2c(cc1)nc1-c(cc(=O)c3ccccc13)o2,319.1441,[M+H]+,20.0,val,CCN(CC)c1ccc2nc3c4ccccc4c(=O)cc-3oc2c1 +481826,CCN(CC)c1cc2c(cc1)nc1-c(cc(=O)c3ccccc13)o2,319.1441,[M+H]+,60.0,val,CCN(CC)c1ccc2nc3c4ccccc4c(=O)cc-3oc2c1 +481827,CCN(CC)c1cc2c(cc1)nc1-c(cc(=O)c3ccccc13)o2,319.1441,[M+H]+,20.0,val,CCN(CC)c1ccc2nc3c4ccccc4c(=O)cc-3oc2c1 +481828,CCN(CC)c1cc2c(cc1)nc1-c(cc(=O)c3ccccc13)o2,319.1441,[M+H]+,60.0,val,CCN(CC)c1ccc2nc3c4ccccc4c(=O)cc-3oc2c1 +481829,OC(COc1ccccn1)Cn1c2ccccc2c2ccccc21,363.13503,[M+FA]-,60.0,val,OC(COc1ccccn1)Cn1c2ccccc2c2ccccc21 +481830,OC(COc1ccccn1)Cn1c2ccccc2c2ccccc21,363.13503,[M+FA]-,15.0,val,OC(COc1ccccn1)Cn1c2ccccc2c2ccccc21 +481831,OC(COc1ccccn1)Cn1c2ccccc2c2ccccc21,363.13503,[M+FA]-,20.0,val,OC(COc1ccccn1)Cn1c2ccccc2c2ccccc21 +481832,COc1ccc(C(=O)NN(c2ccccc2)c2ccccc2)cc1,317.12955,[M-H]-,30.0,val,COc1ccc(C(=O)NN(c2ccccc2)c2ccccc2)cc1 +481833,COc1ccc(C(=O)NN(c2ccccc2)c2ccccc2)cc1,317.12955,[M-H]-,30.0,val,COc1ccc(C(=O)NN(c2ccccc2)c2ccccc2)cc1 +481834,COc1ccc(C(=O)NN(c2ccccc2)c2ccccc2)cc1,317.12955,[M-H]-,20.0,val,COc1ccc(C(=O)NN(c2ccccc2)c2ccccc2)cc1 +481835,COc1ccc(C(=O)NN(c2ccccc2)c2ccccc2)cc1,317.12955,[M-H]-,60.0,val,COc1ccc(C(=O)NN(c2ccccc2)c2ccccc2)cc1 +481836,COc1ccc(C(=O)NN(c2ccccc2)c2ccccc2)cc1,317.12955,[M-H]-,30.0,val,COc1ccc(C(=O)NN(c2ccccc2)c2ccccc2)cc1 +481837,COc1cccc(-c2cc(C(=O)NC3CC3)c3ccccc3n2)c1,317.12955,[M-H]-,20.0,val,COc1cccc(-c2cc(C(=O)NC3CC3)c3ccccc3n2)c1 +481838,COc1cccc(-c2cc(C(=O)NC3CC3)c3ccccc3n2)c1,317.12955,[M-H]-,20.0,val,COc1cccc(-c2cc(C(=O)NC3CC3)c3ccccc3n2)c1 +481839,COc1cccc(-c2cc(C(=O)NC3CC3)c3ccccc3n2)c1,317.12955,[M-H]-,60.0,val,COc1cccc(-c2cc(C(=O)NC3CC3)c3ccccc3n2)c1 +481840,COc1cccc(-c2cc(C(=O)NC3CC3)c3ccccc3n2)c1,317.12955,[M-H]-,30.0,val,COc1cccc(-c2cc(C(=O)NC3CC3)c3ccccc3n2)c1 +481841,COc1cccc(-c2cc(C(=O)NC3CC3)c3ccccc3n2)c1,317.12955,[M-H]-,20.0,val,COc1cccc(-c2cc(C(=O)NC3CC3)c3ccccc3n2)c1 +481842,COc1cccc(-c2cc(C(=O)NC3CC3)c3ccccc3n2)c1,363.13503,[M+FA]-,20.0,val,COc1cccc(-c2cc(C(=O)NC3CC3)c3ccccc3n2)c1 +481843,COc1cccc(-c2cc(C(=O)NC3CC3)c3ccccc3n2)c1,363.13503,[M+FA]-,20.0,val,COc1cccc(-c2cc(C(=O)NC3CC3)c3ccccc3n2)c1 +481844,COc1cccc(-c2cc(C(=O)NC3CC3)c3ccccc3n2)c1,363.13503,[M+FA]-,60.0,val,COc1cccc(-c2cc(C(=O)NC3CC3)c3ccccc3n2)c1 +481845,COc1cccc(-c2cc(C(=O)NC3CC3)c3ccccc3n2)c1,363.13503,[M+FA]-,15.0,val,COc1cccc(-c2cc(C(=O)NC3CC3)c3ccccc3n2)c1 +481846,COc1cccc(-c2cc(C(=O)NC3CC3)c3ccccc3n2)c1,363.13503,[M+FA]-,20.0,val,COc1cccc(-c2cc(C(=O)NC3CC3)c3ccccc3n2)c1 +481847,Cc1ccc(Oc2ccc(NC(=O)c3ccncc3)cc2)cc1C,317.12955,[M-H]-,20.0,val,Cc1ccc(Oc2ccc(NC(=O)c3ccncc3)cc2)cc1C +481848,Cc1ccc(Oc2ccc(NC(=O)c3ccncc3)cc2)cc1C,317.12955,[M-H]-,20.0,val,Cc1ccc(Oc2ccc(NC(=O)c3ccncc3)cc2)cc1C +481849,Cc1ccc(Oc2ccc(NC(=O)c3ccncc3)cc2)cc1C,317.12955,[M-H]-,45.0,val,Cc1ccc(Oc2ccc(NC(=O)c3ccncc3)cc2)cc1C +481850,Cc1ccc(Oc2ccc(NC(=O)c3ccncc3)cc2)cc1C,317.12955,[M-H]-,60.0,val,Cc1ccc(Oc2ccc(NC(=O)c3ccncc3)cc2)cc1C +481851,Cc1ccc(Oc2ccc(NC(=O)c3ccncc3)cc2)cc1C,317.12955,[M-H]-,20.0,val,Cc1ccc(Oc2ccc(NC(=O)c3ccncc3)cc2)cc1C +481852,Cc1ccc(Oc2ccc(NC(=O)c3ccncc3)cc2)cc1C,317.12955,[M-H]-,20.0,val,Cc1ccc(Oc2ccc(NC(=O)c3ccncc3)cc2)cc1C +481853,Cc1ccc(Oc2ccc(NC(=O)c3ccncc3)cc2)cc1C,317.12955,[M-H]-,45.0,val,Cc1ccc(Oc2ccc(NC(=O)c3ccncc3)cc2)cc1C +481854,Cc1ccc(Oc2ccc(NC(=O)c3ccncc3)cc2)cc1C,317.12955,[M-H]-,60.0,val,Cc1ccc(Oc2ccc(NC(=O)c3ccncc3)cc2)cc1C +481855,O=C(Nc1onc2c1CCCC2)c1ccc(-c2ccccc2)cc1,317.12955,[M-H]-,20.0,val,O=C(Nc1onc2c1CCCC2)c1ccc(-c2ccccc2)cc1 +481856,O=C(Nc1onc2c1CCCC2)c1ccc(-c2ccccc2)cc1,317.12955,[M-H]-,20.0,val,O=C(Nc1onc2c1CCCC2)c1ccc(-c2ccccc2)cc1 +481857,O=C(Nc1onc2c1CCCC2)c1ccc(-c2ccccc2)cc1,317.12955,[M-H]-,45.0,val,O=C(Nc1onc2c1CCCC2)c1ccc(-c2ccccc2)cc1 +481858,O=C(Nc1onc2c1CCCC2)c1ccc(-c2ccccc2)cc1,317.12955,[M-H]-,60.0,val,O=C(Nc1onc2c1CCCC2)c1ccc(-c2ccccc2)cc1 +481859,O=C(Nc1onc2c1CCCC2)c1ccc(-c2ccccc2)cc1,317.12955,[M-H]-,20.0,val,O=C(Nc1onc2c1CCCC2)c1ccc(-c2ccccc2)cc1 +481860,COc1ccc(NC(=O)C(c2ccccc2)c2ccccc2)cn1,317.12955,[M-H]-,20.0,val,COc1ccc(NC(=O)C(c2ccccc2)c2ccccc2)cn1 +481861,COc1ccc(NC(=O)C(c2ccccc2)c2ccccc2)cn1,317.12955,[M-H]-,20.0,val,COc1ccc(NC(=O)C(c2ccccc2)c2ccccc2)cn1 +481862,COc1ccc(NC(=O)C(c2ccccc2)c2ccccc2)cn1,317.12955,[M-H]-,60.0,val,COc1ccc(NC(=O)C(c2ccccc2)c2ccccc2)cn1 +481863,COc1ccc(NC(=O)C(c2ccccc2)c2ccccc2)cn1,317.12955,[M-H]-,15.0,val,COc1ccc(NC(=O)C(c2ccccc2)c2ccccc2)cn1 +481864,COc1ccc(NC(=O)C(c2ccccc2)c2ccccc2)cn1,317.12955,[M-H]-,20.0,val,COc1ccc(NC(=O)C(c2ccccc2)c2ccccc2)cn1 +481865,Cc1ccc(Oc2ccc(NC(=O)c3ccncc3)cc2)cc1C,319.1441,[M+H]+,20.0,val,Cc1ccc(Oc2ccc(NC(=O)c3ccncc3)cc2)cc1C +481866,Cc1ccc(Oc2ccc(NC(=O)c3ccncc3)cc2)cc1C,319.1441,[M+H]+,20.0,val,Cc1ccc(Oc2ccc(NC(=O)c3ccncc3)cc2)cc1C +481867,Cc1ccc(Oc2ccc(NC(=O)c3ccncc3)cc2)cc1C,319.1441,[M+H]+,45.0,val,Cc1ccc(Oc2ccc(NC(=O)c3ccncc3)cc2)cc1C +481868,Cc1ccc(Oc2ccc(NC(=O)c3ccncc3)cc2)cc1C,319.1441,[M+H]+,60.0,val,Cc1ccc(Oc2ccc(NC(=O)c3ccncc3)cc2)cc1C +481869,Cc1ccc(Oc2ccc(NC(=O)c3ccncc3)cc2)cc1C,319.1441,[M+H]+,20.0,val,Cc1ccc(Oc2ccc(NC(=O)c3ccncc3)cc2)cc1C +481870,Cc1ccc(Oc2ccc(NC(=O)c3ccncc3)cc2)cc1C,319.1441,[M+H]+,60.0,val,Cc1ccc(Oc2ccc(NC(=O)c3ccncc3)cc2)cc1C +481871,Cc1ccc(Oc2ccc(NC(=O)c3ccncc3)cc2)cc1C,319.1441,[M+H]+,45.0,val,Cc1ccc(Oc2ccc(NC(=O)c3ccncc3)cc2)cc1C +481872,Cc1ccc(Oc2ccc(NC(=O)c3ccncc3)cc2)cc1C,319.1441,[M+H]+,20.0,val,Cc1ccc(Oc2ccc(NC(=O)c3ccncc3)cc2)cc1C +481873,OC(COc1ccccn1)Cn1c2ccccc2c2ccccc21,319.1441,[M+H]+,20.0,val,OC(COc1ccccn1)Cn1c2ccccc2c2ccccc21 +481874,OC(COc1ccccn1)Cn1c2ccccc2c2ccccc21,319.1441,[M+H]+,20.0,val,OC(COc1ccccn1)Cn1c2ccccc2c2ccccc21 +481875,OC(COc1ccccn1)Cn1c2ccccc2c2ccccc21,319.1441,[M+H]+,60.0,val,OC(COc1ccccn1)Cn1c2ccccc2c2ccccc21 +481876,OC(COc1ccccn1)Cn1c2ccccc2c2ccccc21,319.1441,[M+H]+,30.0,val,OC(COc1ccccn1)Cn1c2ccccc2c2ccccc21 +481877,OC(COc1ccccn1)Cn1c2ccccc2c2ccccc21,319.1441,[M+H]+,20.0,val,OC(COc1ccccn1)Cn1c2ccccc2c2ccccc21 +481878,OC(COc1ccccn1)Cn1c2ccccc2c2ccccc21,319.1441,[M+H]+,60.0,val,OC(COc1ccccn1)Cn1c2ccccc2c2ccccc21 +481879,OC(COc1ccccn1)Cn1c2ccccc2c2ccccc21,319.1441,[M+H]+,30.0,val,OC(COc1ccccn1)Cn1c2ccccc2c2ccccc21 +481880,OC(COc1ccccn1)Cn1c2ccccc2c2ccccc21,319.1441,[M+H]+,20.0,val,OC(COc1ccccn1)Cn1c2ccccc2c2ccccc21 +481881,Cc1ccc(-c2cc(C(=O)N3CCc4ccccc4C3)no2)cc1,319.1441,[M+H]+,20.0,val,Cc1ccc(-c2cc(C(=O)N3CCc4ccccc4C3)no2)cc1 +481882,Cc1ccc(-c2cc(C(=O)N3CCc4ccccc4C3)no2)cc1,319.1441,[M+H]+,20.0,val,Cc1ccc(-c2cc(C(=O)N3CCc4ccccc4C3)no2)cc1 +481883,Cc1ccc(-c2cc(C(=O)N3CCc4ccccc4C3)no2)cc1,319.1441,[M+H]+,60.0,val,Cc1ccc(-c2cc(C(=O)N3CCc4ccccc4C3)no2)cc1 +481884,Cc1ccc(-c2cc(C(=O)N3CCc4ccccc4C3)no2)cc1,319.1441,[M+H]+,30.0,val,Cc1ccc(-c2cc(C(=O)N3CCc4ccccc4C3)no2)cc1 +481885,Cc1ccc(-c2cc(C(=O)N3CCc4ccccc4C3)no2)cc1,319.1441,[M+H]+,20.0,val,Cc1ccc(-c2cc(C(=O)N3CCc4ccccc4C3)no2)cc1 +481886,Cc1ccc(-c2cc(C(=O)N3CCc4ccccc4C3)no2)cc1,319.1441,[M+H]+,60.0,val,Cc1ccc(-c2cc(C(=O)N3CCc4ccccc4C3)no2)cc1 +481887,Cc1ccc(-c2cc(C(=O)N3CCc4ccccc4C3)no2)cc1,319.1441,[M+H]+,30.0,val,Cc1ccc(-c2cc(C(=O)N3CCc4ccccc4C3)no2)cc1 +481888,Cc1ccc(-c2cc(C(=O)N3CCc4ccccc4C3)no2)cc1,319.1441,[M+H]+,20.0,val,Cc1ccc(-c2cc(C(=O)N3CCc4ccccc4C3)no2)cc1 +481889,COc1ccc(NC(=O)C(c2ccccc2)c2ccccc2)cn1,319.1441,[M+H]+,20.0,val,COc1ccc(NC(=O)C(c2ccccc2)c2ccccc2)cn1 +481890,COc1ccc(NC(=O)C(c2ccccc2)c2ccccc2)cn1,319.1441,[M+H]+,20.0,val,COc1ccc(NC(=O)C(c2ccccc2)c2ccccc2)cn1 +481891,COc1ccc(NC(=O)C(c2ccccc2)c2ccccc2)cn1,319.1441,[M+H]+,45.0,val,COc1ccc(NC(=O)C(c2ccccc2)c2ccccc2)cn1 +481892,COc1ccc(NC(=O)C(c2ccccc2)c2ccccc2)cn1,319.1441,[M+H]+,60.0,val,COc1ccc(NC(=O)C(c2ccccc2)c2ccccc2)cn1 +481893,COc1ccc(NC(=O)C(c2ccccc2)c2ccccc2)cn1,319.1441,[M+H]+,20.0,val,COc1ccc(NC(=O)C(c2ccccc2)c2ccccc2)cn1 +481894,COc1ccc(NC(=O)C(c2ccccc2)c2ccccc2)cn1,319.1441,[M+H]+,20.0,val,COc1ccc(NC(=O)C(c2ccccc2)c2ccccc2)cn1 +481895,COc1ccc(NC(=O)C(c2ccccc2)c2ccccc2)cn1,319.1441,[M+H]+,60.0,val,COc1ccc(NC(=O)C(c2ccccc2)c2ccccc2)cn1 +481896,COc1ccc(NC(=O)C(c2ccccc2)c2ccccc2)cn1,319.1441,[M+H]+,45.0,val,COc1ccc(NC(=O)C(c2ccccc2)c2ccccc2)cn1 +481897,COc1ccc(C(=O)NN(c2ccccc2)c2ccccc2)cc1,319.1441,[M+H]+,20.0,val,COc1ccc(C(=O)NN(c2ccccc2)c2ccccc2)cc1 +481898,COc1ccc(C(=O)NN(c2ccccc2)c2ccccc2)cc1,319.1441,[M+H]+,20.0,val,COc1ccc(C(=O)NN(c2ccccc2)c2ccccc2)cc1 +481899,COc1ccc(C(=O)NN(c2ccccc2)c2ccccc2)cc1,319.1441,[M+H]+,15.0,val,COc1ccc(C(=O)NN(c2ccccc2)c2ccccc2)cc1 +481900,COc1ccc(C(=O)NN(c2ccccc2)c2ccccc2)cc1,319.1441,[M+H]+,60.0,val,COc1ccc(C(=O)NN(c2ccccc2)c2ccccc2)cc1 +481901,COc1ccc(C(=O)NN(c2ccccc2)c2ccccc2)cc1,319.1441,[M+H]+,30.0,val,COc1ccc(C(=O)NN(c2ccccc2)c2ccccc2)cc1 +481902,COc1ccc(C(=O)NN(c2ccccc2)c2ccccc2)cc1,319.1441,[M+H]+,20.0,val,COc1ccc(C(=O)NN(c2ccccc2)c2ccccc2)cc1 +481903,COc1ccc(C(=O)NN(c2ccccc2)c2ccccc2)cc1,319.1441,[M+H]+,20.0,val,COc1ccc(C(=O)NN(c2ccccc2)c2ccccc2)cc1 +481904,COc1ccc(C(=O)NN(c2ccccc2)c2ccccc2)cc1,319.1441,[M+H]+,60.0,val,COc1ccc(C(=O)NN(c2ccccc2)c2ccccc2)cc1 +481905,COc1ccc(C(=O)NN(c2ccccc2)c2ccccc2)cc1,336.17065,[M+NH4]+,20.0,val,COc1ccc(C(=O)NN(c2ccccc2)c2ccccc2)cc1 +481906,COc1ccc(C(=O)NN(c2ccccc2)c2ccccc2)cc1,336.17065,[M+NH4]+,20.0,val,COc1ccc(C(=O)NN(c2ccccc2)c2ccccc2)cc1 +481907,COc1ccc(C(=O)NN(c2ccccc2)c2ccccc2)cc1,336.17065,[M+NH4]+,60.0,val,COc1ccc(C(=O)NN(c2ccccc2)c2ccccc2)cc1 +481908,COc1ccc(C(=O)NN(c2ccccc2)c2ccccc2)cc1,336.17065,[M+NH4]+,30.0,val,COc1ccc(C(=O)NN(c2ccccc2)c2ccccc2)cc1 +481909,COc1ccc(C(=O)NN(c2ccccc2)c2ccccc2)cc1,336.17065,[M+NH4]+,20.0,val,COc1ccc(C(=O)NN(c2ccccc2)c2ccccc2)cc1 +481910,COc1ccc(C(=O)NN(c2ccccc2)c2ccccc2)cc1,336.17065,[M+NH4]+,60.0,val,COc1ccc(C(=O)NN(c2ccccc2)c2ccccc2)cc1 +481911,COc1ccc(C(=O)NN(c2ccccc2)c2ccccc2)cc1,336.17065,[M+NH4]+,30.0,val,COc1ccc(C(=O)NN(c2ccccc2)c2ccccc2)cc1 +481912,COc1ccc(C(=O)NN(c2ccccc2)c2ccccc2)cc1,336.17065,[M+NH4]+,20.0,val,COc1ccc(C(=O)NN(c2ccccc2)c2ccccc2)cc1 +481913,O=C(Cc1cc(-c2ccccc2)on1)N1CCc2ccccc2C1,319.1441,[M+H]+,20.0,val,O=C(Cc1cc(-c2ccccc2)on1)N1CCc2ccccc2C1 +481914,O=C(Cc1cc(-c2ccccc2)on1)N1CCc2ccccc2C1,319.1441,[M+H]+,20.0,val,O=C(Cc1cc(-c2ccccc2)on1)N1CCc2ccccc2C1 +481915,O=C(Cc1cc(-c2ccccc2)on1)N1CCc2ccccc2C1,319.1441,[M+H]+,60.0,val,O=C(Cc1cc(-c2ccccc2)on1)N1CCc2ccccc2C1 +481916,O=C(Cc1cc(-c2ccccc2)on1)N1CCc2ccccc2C1,319.1441,[M+H]+,30.0,val,O=C(Cc1cc(-c2ccccc2)on1)N1CCc2ccccc2C1 +481917,O=C(Cc1cc(-c2ccccc2)on1)N1CCc2ccccc2C1,319.1441,[M+H]+,20.0,val,O=C(Cc1cc(-c2ccccc2)on1)N1CCc2ccccc2C1 +481918,COc1cc(C)ccc1C(=O)N/N=C/c1cccc2ccccc12,319.1441,[M+H]+,20.0,val,COc1cc(C)ccc1C(=O)N/N=C/c1cccc2ccccc12 +481919,COc1cc(C)ccc1C(=O)N/N=C/c1cccc2ccccc12,319.1441,[M+H]+,20.0,val,COc1cc(C)ccc1C(=O)N/N=C/c1cccc2ccccc12 +481920,COc1cc(C)ccc1C(=O)N/N=C/c1cccc2ccccc12,319.1441,[M+H]+,60.0,val,COc1cc(C)ccc1C(=O)N/N=C/c1cccc2ccccc12 +481921,COc1cc(C)ccc1C(=O)N/N=C/c1cccc2ccccc12,319.1441,[M+H]+,30.0,val,COc1cc(C)ccc1C(=O)N/N=C/c1cccc2ccccc12 +481922,COc1cc(C)ccc1C(=O)N/N=C/c1cccc2ccccc12,319.1441,[M+H]+,20.0,val,COc1cc(C)ccc1C(=O)N/N=C/c1cccc2ccccc12 +481923,COc1cc(C)ccc1C(=O)N/N=C/c1cccc2ccccc12,319.1441,[M+H]+,30.0,val,COc1cc(C)ccc1C(=O)N/N=C/c1cccc2ccccc12 +481924,COc1cc(C)ccc1C(=O)N/N=C/c1cccc2ccccc12,319.1441,[M+H]+,60.0,val,COc1cc(C)ccc1C(=O)N/N=C/c1cccc2ccccc12 +481925,COc1cc(C)ccc1C(=O)N/N=C/c1cccc2ccccc12,319.1441,[M+H]+,20.0,val,COc1cc(C)ccc1C(=O)N/N=C/c1cccc2ccccc12 +481926,O=C(Nc1onc2c1CCCC2)c1ccc(-c2ccccc2)cc1,319.1441,[M+H]+,20.0,val,O=C(Nc1onc2c1CCCC2)c1ccc(-c2ccccc2)cc1 +481927,O=C(Nc1onc2c1CCCC2)c1ccc(-c2ccccc2)cc1,319.1441,[M+H]+,20.0,val,O=C(Nc1onc2c1CCCC2)c1ccc(-c2ccccc2)cc1 +481928,O=C(Nc1onc2c1CCCC2)c1ccc(-c2ccccc2)cc1,319.1441,[M+H]+,60.0,val,O=C(Nc1onc2c1CCCC2)c1ccc(-c2ccccc2)cc1 +481929,O=C(Nc1onc2c1CCCC2)c1ccc(-c2ccccc2)cc1,319.1441,[M+H]+,30.0,val,O=C(Nc1onc2c1CCCC2)c1ccc(-c2ccccc2)cc1 +481930,O=C(Nc1onc2c1CCCC2)c1ccc(-c2ccccc2)cc1,319.1441,[M+H]+,20.0,val,O=C(Nc1onc2c1CCCC2)c1ccc(-c2ccccc2)cc1 +481931,O=C(Nc1onc2c1CCCC2)c1ccc(-c2ccccc2)cc1,319.1441,[M+H]+,30.0,val,O=C(Nc1onc2c1CCCC2)c1ccc(-c2ccccc2)cc1 +481932,O=C(Nc1onc2c1CCCC2)c1ccc(-c2ccccc2)cc1,319.1441,[M+H]+,60.0,val,O=C(Nc1onc2c1CCCC2)c1ccc(-c2ccccc2)cc1 +481933,O=C(Nc1onc2c1CCCC2)c1ccc(-c2ccccc2)cc1,319.1441,[M+H]+,20.0,val,O=C(Nc1onc2c1CCCC2)c1ccc(-c2ccccc2)cc1 +481934,Cc1ccc(-c2cc(C(=O)N3CCCc4ccccc43)no2)cc1,319.1441,[M+H]+,20.0,val,Cc1ccc(-c2cc(C(=O)N3CCCc4ccccc43)no2)cc1 +481935,Cc1ccc(-c2cc(C(=O)N3CCCc4ccccc43)no2)cc1,319.1441,[M+H]+,20.0,val,Cc1ccc(-c2cc(C(=O)N3CCCc4ccccc43)no2)cc1 +481936,Cc1ccc(-c2cc(C(=O)N3CCCc4ccccc43)no2)cc1,319.1441,[M+H]+,60.0,val,Cc1ccc(-c2cc(C(=O)N3CCCc4ccccc43)no2)cc1 +481937,Cc1ccc(-c2cc(C(=O)N3CCCc4ccccc43)no2)cc1,319.1441,[M+H]+,30.0,val,Cc1ccc(-c2cc(C(=O)N3CCCc4ccccc43)no2)cc1 +481938,Cc1ccc(-c2cc(C(=O)N3CCCc4ccccc43)no2)cc1,319.1441,[M+H]+,20.0,val,Cc1ccc(-c2cc(C(=O)N3CCCc4ccccc43)no2)cc1 +481939,Cc1ccc(-c2cc(C(=O)N3CCCc4ccccc43)no2)cc1,319.1441,[M+H]+,60.0,val,Cc1ccc(-c2cc(C(=O)N3CCCc4ccccc43)no2)cc1 +481940,Cc1ccc(-c2cc(C(=O)N3CCCc4ccccc43)no2)cc1,319.1441,[M+H]+,30.0,val,Cc1ccc(-c2cc(C(=O)N3CCCc4ccccc43)no2)cc1 +481941,Cc1ccc(-c2cc(C(=O)N3CCCc4ccccc43)no2)cc1,319.1441,[M+H]+,20.0,val,Cc1ccc(-c2cc(C(=O)N3CCCc4ccccc43)no2)cc1 +481942,Cc1ccc(NC(=O)c2cccc(Oc3ccccn3)c2)cc1C,319.1441,[M+H]+,20.0,val,Cc1ccc(NC(=O)c2cccc(Oc3ccccn3)c2)cc1C +481943,Cc1ccc(NC(=O)c2cccc(Oc3ccccn3)c2)cc1C,319.1441,[M+H]+,20.0,val,Cc1ccc(NC(=O)c2cccc(Oc3ccccn3)c2)cc1C +481944,Cc1ccc(NC(=O)c2cccc(Oc3ccccn3)c2)cc1C,319.1441,[M+H]+,30.0,val,Cc1ccc(NC(=O)c2cccc(Oc3ccccn3)c2)cc1C +481945,Cc1ccc(NC(=O)c2cccc(Oc3ccccn3)c2)cc1C,319.1441,[M+H]+,60.0,val,Cc1ccc(NC(=O)c2cccc(Oc3ccccn3)c2)cc1C +481946,Cc1ccc(NC(=O)c2cccc(Oc3ccccn3)c2)cc1C,319.1441,[M+H]+,15.0,val,Cc1ccc(NC(=O)c2cccc(Oc3ccccn3)c2)cc1C +481947,Cc1ccc(NC(=O)c2cccc(Oc3ccccn3)c2)cc1C,319.1441,[M+H]+,20.0,val,Cc1ccc(NC(=O)c2cccc(Oc3ccccn3)c2)cc1C +481948,Cc1ccc(NC(=O)c2cccc(Oc3ccccn3)c2)cc1C,319.1441,[M+H]+,60.0,val,Cc1ccc(NC(=O)c2cccc(Oc3ccccn3)c2)cc1C +481949,Cc1ccc(NC(=O)c2cccc(Oc3ccccn3)c2)cc1C,319.1441,[M+H]+,20.0,val,Cc1ccc(NC(=O)c2cccc(Oc3ccccn3)c2)cc1C +481950,COc1cccc(-c2cc(C(=O)NC3CC3)c3ccccc3n2)c1,319.1441,[M+H]+,20.0,val,COc1cccc(-c2cc(C(=O)NC3CC3)c3ccccc3n2)c1 +481951,COc1cccc(-c2cc(C(=O)NC3CC3)c3ccccc3n2)c1,319.1441,[M+H]+,20.0,val,COc1cccc(-c2cc(C(=O)NC3CC3)c3ccccc3n2)c1 +481952,COc1cccc(-c2cc(C(=O)NC3CC3)c3ccccc3n2)c1,319.1441,[M+H]+,45.0,val,COc1cccc(-c2cc(C(=O)NC3CC3)c3ccccc3n2)c1 +481953,COc1cccc(-c2cc(C(=O)NC3CC3)c3ccccc3n2)c1,319.1441,[M+H]+,60.0,val,COc1cccc(-c2cc(C(=O)NC3CC3)c3ccccc3n2)c1 +481954,COc1cccc(-c2cc(C(=O)NC3CC3)c3ccccc3n2)c1,319.1441,[M+H]+,20.0,val,COc1cccc(-c2cc(C(=O)NC3CC3)c3ccccc3n2)c1 +481955,COc1cccc(-c2cc(C(=O)NC3CC3)c3ccccc3n2)c1,319.1441,[M+H]+,60.0,val,COc1cccc(-c2cc(C(=O)NC3CC3)c3ccccc3n2)c1 +481956,COc1cccc(-c2cc(C(=O)NC3CC3)c3ccccc3n2)c1,319.1441,[M+H]+,20.0,val,COc1cccc(-c2cc(C(=O)NC3CC3)c3ccccc3n2)c1 +481957,COc1cccc(-c2cc(C(=O)NC3CC3)c3ccccc3n2)c1,319.1441,[M+H]+,45.0,val,COc1cccc(-c2cc(C(=O)NC3CC3)c3ccccc3n2)c1 +481958,COc1cccc(C(=O)N(Cc2ccccc2)c2ccccn2)c1,319.1441,[M+H]+,20.0,val,COc1cccc(C(=O)N(Cc2ccccc2)c2ccccn2)c1 +481959,COc1cccc(C(=O)N(Cc2ccccc2)c2ccccn2)c1,319.1441,[M+H]+,20.0,val,COc1cccc(C(=O)N(Cc2ccccc2)c2ccccn2)c1 +481960,COc1cccc(C(=O)N(Cc2ccccc2)c2ccccn2)c1,319.1441,[M+H]+,60.0,val,COc1cccc(C(=O)N(Cc2ccccc2)c2ccccn2)c1 +481961,COc1cccc(C(=O)N(Cc2ccccc2)c2ccccn2)c1,319.1441,[M+H]+,30.0,val,COc1cccc(C(=O)N(Cc2ccccc2)c2ccccn2)c1 +481962,COc1cccc(C(=O)N(Cc2ccccc2)c2ccccn2)c1,319.1441,[M+H]+,20.0,val,COc1cccc(C(=O)N(Cc2ccccc2)c2ccccn2)c1 +481963,COc1cccc(C(=O)N(Cc2ccccc2)c2ccccn2)c1,319.1441,[M+H]+,30.0,val,COc1cccc(C(=O)N(Cc2ccccc2)c2ccccn2)c1 +481964,COc1cccc(C(=O)N(Cc2ccccc2)c2ccccn2)c1,319.1441,[M+H]+,60.0,val,COc1cccc(C(=O)N(Cc2ccccc2)c2ccccn2)c1 +481965,COc1cccc(C(=O)N(Cc2ccccc2)c2ccccn2)c1,319.1441,[M+H]+,20.0,val,COc1cccc(C(=O)N(Cc2ccccc2)c2ccccn2)c1 +481966,COc1ccc(-c2cc3nc4c(CCN(S(=O)(=O)c5cccs5)C4)c(=O)n3[nH]2)cc1,441.06967,[M-H]-,20.0,val,COc1ccc(-c2cc3nc4c(c(=O)n3[nH]2)CCN(S(=O)(=O)c2cccs2)C4)cc1 +481967,COc1ccc(-c2cc3nc4c(CCN(S(=O)(=O)c5cccs5)C4)c(=O)n3[nH]2)cc1,441.06967,[M-H]-,20.0,val,COc1ccc(-c2cc3nc4c(c(=O)n3[nH]2)CCN(S(=O)(=O)c2cccs2)C4)cc1 +481968,COc1ccc(-c2cc3nc4c(CCN(S(=O)(=O)c5cccs5)C4)c(=O)n3[nH]2)cc1,441.06967,[M-H]-,60.0,val,COc1ccc(-c2cc3nc4c(c(=O)n3[nH]2)CCN(S(=O)(=O)c2cccs2)C4)cc1 +481969,COc1ccc(-c2cc3nc4c(CCN(S(=O)(=O)c5cccs5)C4)c(=O)n3[nH]2)cc1,441.06967,[M-H]-,20.0,val,COc1ccc(-c2cc3nc4c(c(=O)n3[nH]2)CCN(S(=O)(=O)c2cccs2)C4)cc1 +481970,COc1ccc(-c2cc3nc4c(CCN(S(=O)(=O)c5cccs5)C4)c(=O)n3[nH]2)cc1,441.06967,[M-H]-,45.0,val,COc1ccc(-c2cc3nc4c(c(=O)n3[nH]2)CCN(S(=O)(=O)c2cccs2)C4)cc1 +481971,COc1ccc(-c2cc3nc4c(CCN(S(=O)(=O)c5cccs5)C4)c(=O)n3[nH]2)cc1,443.08422,[M+H]+,20.0,val,COc1ccc(-c2cc3nc4c(c(=O)n3[nH]2)CCN(S(=O)(=O)c2cccs2)C4)cc1 +481972,COc1ccc(-c2cc3nc4c(CCN(S(=O)(=O)c5cccs5)C4)c(=O)n3[nH]2)cc1,443.08422,[M+H]+,20.0,val,COc1ccc(-c2cc3nc4c(c(=O)n3[nH]2)CCN(S(=O)(=O)c2cccs2)C4)cc1 +481973,COc1ccc(-c2cc3nc4c(CCN(S(=O)(=O)c5cccs5)C4)c(=O)n3[nH]2)cc1,443.08422,[M+H]+,60.0,val,COc1ccc(-c2cc3nc4c(c(=O)n3[nH]2)CCN(S(=O)(=O)c2cccs2)C4)cc1 +481974,COc1ccc(-c2cc3nc4c(CCN(S(=O)(=O)c5cccs5)C4)c(=O)n3[nH]2)cc1,443.08422,[M+H]+,20.0,val,COc1ccc(-c2cc3nc4c(c(=O)n3[nH]2)CCN(S(=O)(=O)c2cccs2)C4)cc1 +481975,COc1ccc(-c2cc3nc4c(CCN(S(=O)(=O)c5cccs5)C4)c(=O)n3[nH]2)cc1,443.08422,[M+H]+,45.0,val,COc1ccc(-c2cc3nc4c(c(=O)n3[nH]2)CCN(S(=O)(=O)c2cccs2)C4)cc1 +481976,Cc1nn2c(CNS(=O)(=O)c3ccc4c(c3)OCCO4)c(-c3ccccc3)nc2s1,441.06967,[M-H]-,20.0,val,Cc1nn2c(CNS(=O)(=O)c3ccc4c(c3)OCCO4)c(-c3ccccc3)nc2s1 +481977,Cc1nn2c(CNS(=O)(=O)c3ccc4c(c3)OCCO4)c(-c3ccccc3)nc2s1,441.06967,[M-H]-,45.0,val,Cc1nn2c(CNS(=O)(=O)c3ccc4c(c3)OCCO4)c(-c3ccccc3)nc2s1 +481978,CCOC(=O)Cc1csc(NC(=O)c2sc3nc4ccc(OC)cc4cc3c2N)n1,441.06967,[M-H]-,20.0,val,CCOC(=O)Cc1csc(NC(=O)c2sc3nc4ccc(OC)cc4cc3c2N)n1 +481979,CCOC(=O)Cc1csc(NC(=O)c2sc3nc4ccc(OC)cc4cc3c2N)n1,441.06967,[M-H]-,20.0,val,CCOC(=O)Cc1csc(NC(=O)c2sc3nc4ccc(OC)cc4cc3c2N)n1 +481980,CCOC(=O)Cc1csc(NC(=O)c2sc3nc4ccc(OC)cc4cc3c2N)n1,441.06967,[M-H]-,60.0,val,CCOC(=O)Cc1csc(NC(=O)c2sc3nc4ccc(OC)cc4cc3c2N)n1 +481981,CCOC(=O)Cc1csc(NC(=O)c2sc3nc4ccc(OC)cc4cc3c2N)n1,441.06967,[M-H]-,30.0,val,CCOC(=O)Cc1csc(NC(=O)c2sc3nc4ccc(OC)cc4cc3c2N)n1 +481982,CCOC(=O)Cc1csc(NC(=O)c2sc3nc4ccc(OC)cc4cc3c2N)n1,441.06967,[M-H]-,20.0,val,CCOC(=O)Cc1csc(NC(=O)c2sc3nc4ccc(OC)cc4cc3c2N)n1 +481983,CCOC(=O)Cc1csc(NC(=O)c2sc3nc4ccc(OC)cc4cc3c2N)n1,443.08422,[M+H]+,20.0,val,CCOC(=O)Cc1csc(NC(=O)c2sc3nc4ccc(OC)cc4cc3c2N)n1 +481984,CCOC(=O)Cc1csc(NC(=O)c2sc3nc4ccc(OC)cc4cc3c2N)n1,443.08422,[M+H]+,20.0,val,CCOC(=O)Cc1csc(NC(=O)c2sc3nc4ccc(OC)cc4cc3c2N)n1 +481985,CCOC(=O)Cc1csc(NC(=O)c2sc3nc4ccc(OC)cc4cc3c2N)n1,443.08422,[M+H]+,60.0,val,CCOC(=O)Cc1csc(NC(=O)c2sc3nc4ccc(OC)cc4cc3c2N)n1 +481986,CCOC(=O)Cc1csc(NC(=O)c2sc3nc4ccc(OC)cc4cc3c2N)n1,443.08422,[M+H]+,30.0,val,CCOC(=O)Cc1csc(NC(=O)c2sc3nc4ccc(OC)cc4cc3c2N)n1 +481987,CCOC(=O)Cc1csc(NC(=O)c2sc3nc4ccc(OC)cc4cc3c2N)n1,443.08422,[M+H]+,20.0,val,CCOC(=O)Cc1csc(NC(=O)c2sc3nc4ccc(OC)cc4cc3c2N)n1 +481988,CCOC(=O)Cc1csc(NC(=O)c2sc3nc4ccc(OC)cc4cc3c2N)n1,443.08422,[M+H]+,60.0,val,CCOC(=O)Cc1csc(NC(=O)c2sc3nc4ccc(OC)cc4cc3c2N)n1 +481989,CCOC(=O)Cc1csc(NC(=O)c2sc3nc4ccc(OC)cc4cc3c2N)n1,443.08422,[M+H]+,30.0,val,CCOC(=O)Cc1csc(NC(=O)c2sc3nc4ccc(OC)cc4cc3c2N)n1 +481990,CCOC(=O)Cc1csc(NC(=O)c2sc3nc4ccc(OC)cc4cc3c2N)n1,443.08422,[M+H]+,20.0,val,CCOC(=O)Cc1csc(NC(=O)c2sc3nc4ccc(OC)cc4cc3c2N)n1 +481991,Cc1nn2c(CNS(=O)(=O)c3ccc4c(c3)OCCO4)c(-c3ccccc3)nc2s1,443.08422,[M+H]+,20.0,val,Cc1nn2c(CNS(=O)(=O)c3ccc4c(c3)OCCO4)c(-c3ccccc3)nc2s1 +481992,Cc1nn2c(CNS(=O)(=O)c3ccc4c(c3)OCCO4)c(-c3ccccc3)nc2s1,443.08422,[M+H]+,20.0,val,Cc1nn2c(CNS(=O)(=O)c3ccc4c(c3)OCCO4)c(-c3ccccc3)nc2s1 +481993,Cc1nn2c(CNS(=O)(=O)c3ccc4c(c3)OCCO4)c(-c3ccccc3)nc2s1,443.08422,[M+H]+,45.0,val,Cc1nn2c(CNS(=O)(=O)c3ccc4c(c3)OCCO4)c(-c3ccccc3)nc2s1 +481994,Cc1nn2c(CNS(=O)(=O)c3ccc4c(c3)OCCO4)c(-c3ccccc3)nc2s1,443.08422,[M+H]+,60.0,val,Cc1nn2c(CNS(=O)(=O)c3ccc4c(c3)OCCO4)c(-c3ccccc3)nc2s1 +481995,Cc1nn2c(CNS(=O)(=O)c3ccc4c(c3)OCCO4)c(-c3ccccc3)nc2s1,443.08422,[M+H]+,20.0,val,Cc1nn2c(CNS(=O)(=O)c3ccc4c(c3)OCCO4)c(-c3ccccc3)nc2s1 +481996,Cc1nn2c(CNS(=O)(=O)c3ccc4c(c3)OCCO4)c(-c3ccccc3)nc2s1,443.08422,[M+H]+,60.0,val,Cc1nn2c(CNS(=O)(=O)c3ccc4c(c3)OCCO4)c(-c3ccccc3)nc2s1 +481997,Cc1nn2c(CNS(=O)(=O)c3ccc4c(c3)OCCO4)c(-c3ccccc3)nc2s1,443.08422,[M+H]+,45.0,val,Cc1nn2c(CNS(=O)(=O)c3ccc4c(c3)OCCO4)c(-c3ccccc3)nc2s1 +481998,Cc1nn2c(CNS(=O)(=O)c3ccc4c(c3)OCCO4)c(-c3ccccc3)nc2s1,443.08422,[M+H]+,20.0,val,Cc1nn2c(CNS(=O)(=O)c3ccc4c(c3)OCCO4)c(-c3ccccc3)nc2s1 +481999,COc1cccc(OC)c1C(=O)NC(=S)Nc1cccc(-c2nn3c(C)nnc3s2)c1,453.0809,[M-H]-,20.0,val,COc1cccc(OC)c1C(=O)NC(=S)Nc1cccc(-c2nn3c(C)nnc3s2)c1 +482000,COc1cccc(OC)c1C(=O)NC(=S)Nc1cccc(-c2nn3c(C)nnc3s2)c1,453.0809,[M-H]-,20.0,val,COc1cccc(OC)c1C(=O)NC(=S)Nc1cccc(-c2nn3c(C)nnc3s2)c1 +482001,COc1cccc(OC)c1C(=O)NC(=S)Nc1cccc(-c2nn3c(C)nnc3s2)c1,453.0809,[M-H]-,60.0,val,COc1cccc(OC)c1C(=O)NC(=S)Nc1cccc(-c2nn3c(C)nnc3s2)c1 +482002,COc1cccc(OC)c1C(=O)NC(=S)Nc1cccc(-c2nn3c(C)nnc3s2)c1,453.0809,[M-H]-,15.0,val,COc1cccc(OC)c1C(=O)NC(=S)Nc1cccc(-c2nn3c(C)nnc3s2)c1 +482003,COc1cccc(OC)c1C(=O)NC(=S)Nc1cccc(-c2nn3c(C)nnc3s2)c1,453.0809,[M-H]-,20.0,val,COc1cccc(OC)c1C(=O)NC(=S)Nc1cccc(-c2nn3c(C)nnc3s2)c1 +482004,COc1cccc(OC)c1C(=O)NC(=S)Nc1cccc(-c2nn3c(C)nnc3s2)c1,455.09546,[M+H]+,20.0,val,COc1cccc(OC)c1C(=O)NC(=S)Nc1cccc(-c2nn3c(C)nnc3s2)c1 +482005,COc1cccc(OC)c1C(=O)NC(=S)Nc1cccc(-c2nn3c(C)nnc3s2)c1,455.09546,[M+H]+,20.0,val,COc1cccc(OC)c1C(=O)NC(=S)Nc1cccc(-c2nn3c(C)nnc3s2)c1 +482006,COc1cccc(OC)c1C(=O)NC(=S)Nc1cccc(-c2nn3c(C)nnc3s2)c1,455.09546,[M+H]+,60.0,val,COc1cccc(OC)c1C(=O)NC(=S)Nc1cccc(-c2nn3c(C)nnc3s2)c1 +482007,COc1cccc(OC)c1C(=O)NC(=S)Nc1cccc(-c2nn3c(C)nnc3s2)c1,455.09546,[M+H]+,30.0,val,COc1cccc(OC)c1C(=O)NC(=S)Nc1cccc(-c2nn3c(C)nnc3s2)c1 +482008,COc1cccc(OC)c1C(=O)NC(=S)Nc1cccc(-c2nn3c(C)nnc3s2)c1,455.09546,[M+H]+,20.0,val,COc1cccc(OC)c1C(=O)NC(=S)Nc1cccc(-c2nn3c(C)nnc3s2)c1 +482009,COC(=O)C1(Cc2ccc(O)cc2)OC(=O)C(OC)=C1c1ccc(O)cc1,369.09798,[M-H]-,20.0,val,COC(=O)C1(Cc2ccc(O)cc2)OC(=O)C(OC)=C1c1ccc(O)cc1 +482010,COC(=O)C1(Cc2ccc(O)cc2)OC(=O)C(OC)=C1c1ccc(O)cc1,369.09798,[M-H]-,20.0,val,COC(=O)C1(Cc2ccc(O)cc2)OC(=O)C(OC)=C1c1ccc(O)cc1 +482011,COC(=O)C1(Cc2ccc(O)cc2)OC(=O)C(OC)=C1c1ccc(O)cc1,369.09798,[M-H]-,60.0,val,COC(=O)C1(Cc2ccc(O)cc2)OC(=O)C(OC)=C1c1ccc(O)cc1 +482012,COC(=O)C1(Cc2ccc(O)cc2)OC(=O)C(OC)=C1c1ccc(O)cc1,369.09798,[M-H]-,15.0,val,COC(=O)C1(Cc2ccc(O)cc2)OC(=O)C(OC)=C1c1ccc(O)cc1 +482013,COC(=O)C1(Cc2ccc(O)cc2)OC(=O)C(OC)=C1c1ccc(O)cc1,369.09798,[M-H]-,20.0,val,COC(=O)C1(Cc2ccc(O)cc2)OC(=O)C(OC)=C1c1ccc(O)cc1 +482014,C/C=C(/C)c1c(C(=O)O)c(O)c(C)c2c1Oc1c(C(=O)O2)c(C)cc(O)c1,369.09798,[M-H]-,20.0,val,C/C=C(/C)c1c2c(c(C)c(O)c1C(=O)O)OC(=O)c1c(C)cc(O)cc1O2 +482015,C/C=C(/C)c1c(C(=O)O)c(O)c(C)c2c1Oc1c(C(=O)O2)c(C)cc(O)c1,369.09798,[M-H]-,20.0,val,C/C=C(/C)c1c2c(c(C)c(O)c1C(=O)O)OC(=O)c1c(C)cc(O)cc1O2 +482016,C/C=C(/C)c1c(C(=O)O)c(O)c(C)c2c1Oc1c(C(=O)O2)c(C)cc(O)c1,369.09798,[M-H]-,60.0,val,C/C=C(/C)c1c2c(c(C)c(O)c1C(=O)O)OC(=O)c1c(C)cc(O)cc1O2 +482017,C/C=C(/C)c1c(C(=O)O)c(O)c(C)c2c1Oc1c(C(=O)O2)c(C)cc(O)c1,369.09798,[M-H]-,30.0,val,C/C=C(/C)c1c2c(c(C)c(O)c1C(=O)O)OC(=O)c1c(C)cc(O)cc1O2 +482018,C/C=C(/C)c1c(C(=O)O)c(O)c(C)c2c1Oc1c(C(=O)O2)c(C)cc(O)c1,369.09798,[M-H]-,20.0,val,C/C=C(/C)c1c2c(c(C)c(O)c1C(=O)O)OC(=O)c1c(C)cc(O)cc1O2 +482019,COc1ccc(CCNC(=O)c2cc(-c3ccccc3Cl)on2)cc1OC,387.11061,[M+H]+,20.0,val,COc1ccc(CCNC(=O)c2cc(-c3ccccc3Cl)on2)cc1OC +482020,COc1ccc(CCNC(=O)c2cc(-c3ccccc3Cl)on2)cc1OC,387.11061,[M+H]+,20.0,val,COc1ccc(CCNC(=O)c2cc(-c3ccccc3Cl)on2)cc1OC +482021,COc1ccc(CCNC(=O)c2cc(-c3ccccc3Cl)on2)cc1OC,387.11061,[M+H]+,30.0,val,COc1ccc(CCNC(=O)c2cc(-c3ccccc3Cl)on2)cc1OC +482022,COc1ccc(CCNC(=O)c2cc(-c3ccccc3Cl)on2)cc1OC,387.11061,[M+H]+,60.0,val,COc1ccc(CCNC(=O)c2cc(-c3ccccc3Cl)on2)cc1OC +482023,COc1ccc(CCNC(=O)c2cc(-c3ccccc3Cl)on2)cc1OC,387.11061,[M+H]+,15.0,val,COc1ccc(CCNC(=O)c2cc(-c3ccccc3Cl)on2)cc1OC +482024,COc1ccc(CCNC(=O)c2cc(-c3ccccc3Cl)on2)cc1OC,387.11061,[M+H]+,20.0,val,COc1ccc(CCNC(=O)c2cc(-c3ccccc3Cl)on2)cc1OC +482025,COc1ccc(CCNC(=O)c2cc(-c3ccccc3Cl)on2)cc1OC,387.11061,[M+H]+,60.0,val,COc1ccc(CCNC(=O)c2cc(-c3ccccc3Cl)on2)cc1OC +482026,COc1ccc(CCNC(=O)c2cc(-c3ccccc3Cl)on2)cc1OC,387.11061,[M+H]+,20.0,val,COc1ccc(CCNC(=O)c2cc(-c3ccccc3Cl)on2)cc1OC +482027,COCCN(C)c1ncc(NC(=O)c2c(C(F)(F)F)oc(-c3ccccc3)n2)cc1,421.1482,[M+H]+,45.0,val,COCCN(C)c1ccc(NC(=O)c2nc(-c3ccccc3)oc2C(F)(F)F)cn1 +482028,COCCN(C)c1ncc(NC(=O)c2c(C(F)(F)F)oc(-c3ccccc3)n2)cc1,421.1482,[M+H]+,45.0,val,COCCN(C)c1ccc(NC(=O)c2nc(-c3ccccc3)oc2C(F)(F)F)cn1 +482029,COCCN(C)c1ncc(NC(=O)c2c(C(F)(F)F)oc(-c3ccccc3)n2)cc1,421.1482,[M+H]+,20.0,val,COCCN(C)c1ccc(NC(=O)c2nc(-c3ccccc3)oc2C(F)(F)F)cn1 +482030,COCCN(C)c1ncc(NC(=O)c2c(C(F)(F)F)oc(-c3ccccc3)n2)cc1,421.1482,[M+H]+,60.0,val,COCCN(C)c1ccc(NC(=O)c2nc(-c3ccccc3)oc2C(F)(F)F)cn1 +482031,COCCN(C)c1ncc(NC(=O)c2c(C(F)(F)F)oc(-c3ccccc3)n2)cc1,421.1482,[M+H]+,45.0,val,COCCN(C)c1ccc(NC(=O)c2nc(-c3ccccc3)oc2C(F)(F)F)cn1 +482032,CCCCCn1c(-c2ccc(F)cc2)nc2nc3ccccc3nc21,335.16665,[M+H]+,20.0,val,CCCCCn1c(-c2ccc(F)cc2)nc2nc3ccccc3nc21 +482033,CCCCCn1c(-c2ccc(F)cc2)nc2nc3ccccc3nc21,335.16665,[M+H]+,20.0,val,CCCCCn1c(-c2ccc(F)cc2)nc2nc3ccccc3nc21 +482034,CCCCCn1c(-c2ccc(F)cc2)nc2nc3ccccc3nc21,335.16665,[M+H]+,45.0,val,CCCCCn1c(-c2ccc(F)cc2)nc2nc3ccccc3nc21 +482035,CCCCCn1c(-c2ccc(F)cc2)nc2nc3ccccc3nc21,335.16665,[M+H]+,60.0,val,CCCCCn1c(-c2ccc(F)cc2)nc2nc3ccccc3nc21 +482036,CCCCCn1c(-c2ccc(F)cc2)nc2nc3ccccc3nc21,335.16665,[M+H]+,20.0,val,CCCCCn1c(-c2ccc(F)cc2)nc2nc3ccccc3nc21 +482037,CCCCCn1c(-c2ccc(F)cc2)nc2nc3ccccc3nc21,335.16665,[M+H]+,45.0,val,CCCCCn1c(-c2ccc(F)cc2)nc2nc3ccccc3nc21 +482038,CCCCCn1c(-c2ccc(F)cc2)nc2nc3ccccc3nc21,335.16665,[M+H]+,20.0,val,CCCCCn1c(-c2ccc(F)cc2)nc2nc3ccccc3nc21 +482039,CCCCCn1c(-c2ccc(F)cc2)nc2nc3ccccc3nc21,335.16665,[M+H]+,60.0,val,CCCCCn1c(-c2ccc(F)cc2)nc2nc3ccccc3nc21 +482040,O=C(NO)c1cnc(N2C[C@@H]3C(NCc4nc5c(cc4)cc(F)cc5)[C@@H]3C2)nc1,393.14808,[M-H]-,20.0,val,O=C(NO)c1cnc(N2C[C@@H]3C(NCc4ccc5cc(F)ccc5n4)[C@@H]3C2)nc1 +482041,O=C(NO)c1cnc(N2C[C@@H]3C(NCc4nc5c(cc4)cc(F)cc5)[C@@H]3C2)nc1,393.14808,[M-H]-,20.0,val,O=C(NO)c1cnc(N2C[C@@H]3C(NCc4ccc5cc(F)ccc5n4)[C@@H]3C2)nc1 +482042,O=C(NO)c1cnc(N2C[C@@H]3C(NCc4nc5c(cc4)cc(F)cc5)[C@@H]3C2)nc1,393.14808,[M-H]-,60.0,val,O=C(NO)c1cnc(N2C[C@@H]3C(NCc4ccc5cc(F)ccc5n4)[C@@H]3C2)nc1 +482043,O=C(NO)c1cnc(N2C[C@@H]3C(NCc4nc5c(cc4)cc(F)cc5)[C@@H]3C2)nc1,393.14808,[M-H]-,20.0,val,O=C(NO)c1cnc(N2C[C@@H]3C(NCc4ccc5cc(F)ccc5n4)[C@@H]3C2)nc1 +482044,O=C(NO)c1cnc(N2C[C@@H]3C(NCc4nc5c(cc4)cc(F)cc5)[C@@H]3C2)nc1,393.14808,[M-H]-,45.0,val,O=C(NO)c1cnc(N2C[C@@H]3C(NCc4ccc5cc(F)ccc5n4)[C@@H]3C2)nc1 +482045,O=C(NO)c1cnc(N2C[C@@H]3C(NCc4nc5c(cc4)cc(F)cc5)[C@@H]3C2)nc1,393.14808,[M-H]-,60.0,val,O=C(NO)c1cnc(N2C[C@@H]3C(NCc4ccc5cc(F)ccc5n4)[C@@H]3C2)nc1 +482046,O=C(NO)c1cnc(N2C[C@@H]3C(NCc4nc5c(cc4)cc(F)cc5)[C@@H]3C2)nc1,393.14808,[M-H]-,20.0,val,O=C(NO)c1cnc(N2C[C@@H]3C(NCc4ccc5cc(F)ccc5n4)[C@@H]3C2)nc1 +482047,O=C(NO)c1cnc(N2C[C@@H]3C(NCc4nc5c(cc4)cc(F)cc5)[C@@H]3C2)nc1,393.14808,[M-H]-,45.0,val,O=C(NO)c1cnc(N2C[C@@H]3C(NCc4ccc5cc(F)ccc5n4)[C@@H]3C2)nc1 +482048,O=C(NO)c1cnc(N2C[C@@H]3C(NCc4nc5c(cc4)cc(F)cc5)[C@@H]3C2)nc1,429.12475,[M+Cl]-,20.0,val,O=C(NO)c1cnc(N2C[C@@H]3C(NCc4ccc5cc(F)ccc5n4)[C@@H]3C2)nc1 +482049,O=C(NO)c1cnc(N2C[C@@H]3C(NCc4nc5c(cc4)cc(F)cc5)[C@@H]3C2)nc1,429.12475,[M+Cl]-,20.0,val,O=C(NO)c1cnc(N2C[C@@H]3C(NCc4ccc5cc(F)ccc5n4)[C@@H]3C2)nc1 +482050,O=C(NO)c1cnc(N2C[C@@H]3C(NCc4nc5c(cc4)cc(F)cc5)[C@@H]3C2)nc1,429.12475,[M+Cl]-,60.0,val,O=C(NO)c1cnc(N2C[C@@H]3C(NCc4ccc5cc(F)ccc5n4)[C@@H]3C2)nc1 +482051,O=C(NO)c1cnc(N2C[C@@H]3C(NCc4nc5c(cc4)cc(F)cc5)[C@@H]3C2)nc1,429.12475,[M+Cl]-,15.0,val,O=C(NO)c1cnc(N2C[C@@H]3C(NCc4ccc5cc(F)ccc5n4)[C@@H]3C2)nc1 +482052,O=C(NO)c1cnc(N2C[C@@H]3C(NCc4nc5c(cc4)cc(F)cc5)[C@@H]3C2)nc1,429.12475,[M+Cl]-,20.0,val,O=C(NO)c1cnc(N2C[C@@H]3C(NCc4ccc5cc(F)ccc5n4)[C@@H]3C2)nc1 +482053,O=C(NO)c1cnc(N2C[C@@H]3C(NCc4nc5c(cc4)cc(F)cc5)[C@@H]3C2)nc1,395.16263,[M+H]+,20.0,val,O=C(NO)c1cnc(N2C[C@@H]3C(NCc4ccc5cc(F)ccc5n4)[C@@H]3C2)nc1 +482054,O=C(NO)c1cnc(N2C[C@@H]3C(NCc4nc5c(cc4)cc(F)cc5)[C@@H]3C2)nc1,395.16263,[M+H]+,20.0,val,O=C(NO)c1cnc(N2C[C@@H]3C(NCc4ccc5cc(F)ccc5n4)[C@@H]3C2)nc1 +482055,O=C(NO)c1cnc(N2C[C@@H]3C(NCc4nc5c(cc4)cc(F)cc5)[C@@H]3C2)nc1,395.16263,[M+H]+,60.0,val,O=C(NO)c1cnc(N2C[C@@H]3C(NCc4ccc5cc(F)ccc5n4)[C@@H]3C2)nc1 +482056,O=C(NO)c1cnc(N2C[C@@H]3C(NCc4nc5c(cc4)cc(F)cc5)[C@@H]3C2)nc1,395.16263,[M+H]+,15.0,val,O=C(NO)c1cnc(N2C[C@@H]3C(NCc4ccc5cc(F)ccc5n4)[C@@H]3C2)nc1 +482057,O=C(NO)c1cnc(N2C[C@@H]3C(NCc4nc5c(cc4)cc(F)cc5)[C@@H]3C2)nc1,395.16263,[M+H]+,20.0,val,O=C(NO)c1cnc(N2C[C@@H]3C(NCc4ccc5cc(F)ccc5n4)[C@@H]3C2)nc1 +482058,O=C(NO)c1cnc(N2C[C@@H]3C(NCc4nc5c(cc4)cc(F)cc5)[C@@H]3C2)nc1,395.16263,[M+H]+,60.0,val,O=C(NO)c1cnc(N2C[C@@H]3C(NCc4ccc5cc(F)ccc5n4)[C@@H]3C2)nc1 +482059,O=C(NO)c1cnc(N2C[C@@H]3C(NCc4nc5c(cc4)cc(F)cc5)[C@@H]3C2)nc1,395.16263,[M+H]+,15.0,val,O=C(NO)c1cnc(N2C[C@@H]3C(NCc4ccc5cc(F)ccc5n4)[C@@H]3C2)nc1 +482060,O=C(NO)c1cnc(N2C[C@@H]3C(NCc4nc5c(cc4)cc(F)cc5)[C@@H]3C2)nc1,395.16263,[M+H]+,20.0,val,O=C(NO)c1cnc(N2C[C@@H]3C(NCc4ccc5cc(F)ccc5n4)[C@@H]3C2)nc1 +482061,CCCc1noc(-c2cn3c(CC(=O)Nc4c(F)cc(C)cc4)nnc3cc2)n1,395.16263,[M+H]+,20.0,val,CCCc1noc(-c2ccc3nnc(CC(=O)Nc4ccc(C)cc4F)n3c2)n1 +482062,CCCc1noc(-c2cn3c(CC(=O)Nc4c(F)cc(C)cc4)nnc3cc2)n1,395.16263,[M+H]+,20.0,val,CCCc1noc(-c2ccc3nnc(CC(=O)Nc4ccc(C)cc4F)n3c2)n1 +482063,CCCc1noc(-c2cn3c(CC(=O)Nc4c(F)cc(C)cc4)nnc3cc2)n1,395.16263,[M+H]+,60.0,val,CCCc1noc(-c2ccc3nnc(CC(=O)Nc4ccc(C)cc4F)n3c2)n1 +482064,CCCc1noc(-c2cn3c(CC(=O)Nc4c(F)cc(C)cc4)nnc3cc2)n1,395.16263,[M+H]+,30.0,val,CCCc1noc(-c2ccc3nnc(CC(=O)Nc4ccc(C)cc4F)n3c2)n1 +482065,CCCc1noc(-c2cn3c(CC(=O)Nc4c(F)cc(C)cc4)nnc3cc2)n1,395.16263,[M+H]+,20.0,val,CCCc1noc(-c2ccc3nnc(CC(=O)Nc4ccc(C)cc4F)n3c2)n1 +482066,CCCc1noc(-c2cn3c(CC(=O)Nc4c(F)cc(C)cc4)nnc3cc2)n1,395.16263,[M+H]+,60.0,val,CCCc1noc(-c2ccc3nnc(CC(=O)Nc4ccc(C)cc4F)n3c2)n1 +482067,CCCc1noc(-c2cn3c(CC(=O)Nc4c(F)cc(C)cc4)nnc3cc2)n1,395.16263,[M+H]+,30.0,val,CCCc1noc(-c2ccc3nnc(CC(=O)Nc4ccc(C)cc4F)n3c2)n1 +482068,CCCc1noc(-c2cn3c(CC(=O)Nc4c(F)cc(C)cc4)nnc3cc2)n1,395.16263,[M+H]+,20.0,val,CCCc1noc(-c2ccc3nnc(CC(=O)Nc4ccc(C)cc4F)n3c2)n1 +482069,O=C(Cn1ncccc1=O)N1CCN(c2ncnc(-c3ccccc3)c2F)CC1,395.16263,[M+H]+,20.0,val,O=C(Cn1ncccc1=O)N1CCN(c2ncnc(-c3ccccc3)c2F)CC1 +482070,O=C(Cn1ncccc1=O)N1CCN(c2ncnc(-c3ccccc3)c2F)CC1,395.16263,[M+H]+,20.0,val,O=C(Cn1ncccc1=O)N1CCN(c2ncnc(-c3ccccc3)c2F)CC1 +482071,O=C(Cn1ncccc1=O)N1CCN(c2ncnc(-c3ccccc3)c2F)CC1,395.16263,[M+H]+,30.0,val,O=C(Cn1ncccc1=O)N1CCN(c2ncnc(-c3ccccc3)c2F)CC1 +482072,O=C(Cn1ncccc1=O)N1CCN(c2ncnc(-c3ccccc3)c2F)CC1,395.16263,[M+H]+,60.0,val,O=C(Cn1ncccc1=O)N1CCN(c2ncnc(-c3ccccc3)c2F)CC1 +482073,O=C(Cn1ncccc1=O)N1CCN(c2ncnc(-c3ccccc3)c2F)CC1,395.16263,[M+H]+,15.0,val,O=C(Cn1ncccc1=O)N1CCN(c2ncnc(-c3ccccc3)c2F)CC1 +482074,O=C(Cn1ncccc1=O)N1CCN(c2ncnc(-c3ccccc3)c2F)CC1,395.16263,[M+H]+,20.0,val,O=C(Cn1ncccc1=O)N1CCN(c2ncnc(-c3ccccc3)c2F)CC1 +482075,O=C(Cn1ncccc1=O)N1CCN(c2ncnc(-c3ccccc3)c2F)CC1,395.16263,[M+H]+,60.0,val,O=C(Cn1ncccc1=O)N1CCN(c2ncnc(-c3ccccc3)c2F)CC1 +482076,O=C(Cn1ncccc1=O)N1CCN(c2ncnc(-c3ccccc3)c2F)CC1,395.16263,[M+H]+,20.0,val,O=C(Cn1ncccc1=O)N1CCN(c2ncnc(-c3ccccc3)c2F)CC1 +482077,CN(C(=O)c1nn(C)cc1)C1CN(c2nn3c(-c4cc(F)ccc4)nnc3cc2)C1,451.16479,[M+FA]-,20.0,val,CN(C(=O)c1ccn(C)n1)C1CN(c2ccc3nnc(-c4cccc(F)c4)n3n2)C1 +482078,CN(C(=O)c1nn(C)cc1)C1CN(c2nn3c(-c4cc(F)ccc4)nnc3cc2)C1,451.16479,[M+FA]-,15.0,val,CN(C(=O)c1ccn(C)n1)C1CN(c2ccc3nnc(-c4cccc(F)c4)n3n2)C1 +482079,CN(C(=O)c1nn(C)cc1)C1CN(c2nn3c(-c4cc(F)ccc4)nnc3cc2)C1,451.16479,[M+FA]-,20.0,val,CN(C(=O)c1ccn(C)n1)C1CN(c2ccc3nnc(-c4cccc(F)c4)n3n2)C1 +482080,CN(C(=O)c1nn(C)cc1)C1CN(c2nn3c(-c4cc(F)ccc4)nnc3cc2)C1,407.17386,[M+H]+,20.0,val,CN(C(=O)c1ccn(C)n1)C1CN(c2ccc3nnc(-c4cccc(F)c4)n3n2)C1 +482081,CN(C(=O)c1nn(C)cc1)C1CN(c2nn3c(-c4cc(F)ccc4)nnc3cc2)C1,407.17386,[M+H]+,20.0,val,CN(C(=O)c1ccn(C)n1)C1CN(c2ccc3nnc(-c4cccc(F)c4)n3n2)C1 +482082,CN(C(=O)c1nn(C)cc1)C1CN(c2nn3c(-c4cc(F)ccc4)nnc3cc2)C1,407.17386,[M+H]+,60.0,val,CN(C(=O)c1ccn(C)n1)C1CN(c2ccc3nnc(-c4cccc(F)c4)n3n2)C1 +482083,CN(C(=O)c1nn(C)cc1)C1CN(c2nn3c(-c4cc(F)ccc4)nnc3cc2)C1,407.17386,[M+H]+,15.0,val,CN(C(=O)c1ccn(C)n1)C1CN(c2ccc3nnc(-c4cccc(F)c4)n3n2)C1 +482084,CN(C(=O)c1nn(C)cc1)C1CN(c2nn3c(-c4cc(F)ccc4)nnc3cc2)C1,407.17386,[M+H]+,20.0,val,CN(C(=O)c1ccn(C)n1)C1CN(c2ccc3nnc(-c4cccc(F)c4)n3n2)C1 +482085,CC(C)(C)S(=O)(=O)c1cc2c(Nc3cc4c(cc3)scn4)ccnc2cc1O,412.07951,[M-H]-,20.0,val,CC(C)(C)S(=O)(=O)c1cc2c(Nc3ccc4scnc4c3)ccnc2cc1O +482086,CC(C)(C)S(=O)(=O)c1cc2c(Nc3cc4c(cc3)scn4)ccnc2cc1O,412.07951,[M-H]-,20.0,val,CC(C)(C)S(=O)(=O)c1cc2c(Nc3ccc4scnc4c3)ccnc2cc1O +482087,CC(C)(C)S(=O)(=O)c1cc2c(Nc3cc4c(cc3)scn4)ccnc2cc1O,412.07951,[M-H]-,60.0,val,CC(C)(C)S(=O)(=O)c1cc2c(Nc3ccc4scnc4c3)ccnc2cc1O +482088,CC(C)(C)S(=O)(=O)c1cc2c(Nc3cc4c(cc3)scn4)ccnc2cc1O,412.07951,[M-H]-,20.0,val,CC(C)(C)S(=O)(=O)c1cc2c(Nc3ccc4scnc4c3)ccnc2cc1O +482089,CC(C)(C)S(=O)(=O)c1cc2c(Nc3cc4c(cc3)scn4)ccnc2cc1O,412.07951,[M-H]-,45.0,val,CC(C)(C)S(=O)(=O)c1cc2c(Nc3ccc4scnc4c3)ccnc2cc1O +482090,CC(C)(C)S(=O)(=O)c1cc2c(Nc3cc4c(cc3)scn4)ccnc2cc1O,412.07951,[M-H]-,60.0,val,CC(C)(C)S(=O)(=O)c1cc2c(Nc3ccc4scnc4c3)ccnc2cc1O +482091,CC(C)(C)S(=O)(=O)c1cc2c(Nc3cc4c(cc3)scn4)ccnc2cc1O,412.07951,[M-H]-,20.0,val,CC(C)(C)S(=O)(=O)c1cc2c(Nc3ccc4scnc4c3)ccnc2cc1O +482092,CC(C)(C)S(=O)(=O)c1cc2c(Nc3cc4c(cc3)scn4)ccnc2cc1O,412.07951,[M-H]-,45.0,val,CC(C)(C)S(=O)(=O)c1cc2c(Nc3ccc4scnc4c3)ccnc2cc1O +482093,CC(C)(C)S(=O)(=O)c1cc2c(Nc3cc4c(cc3)scn4)ccnc2cc1O,414.09406,[M+H]+,20.0,val,CC(C)(C)S(=O)(=O)c1cc2c(Nc3ccc4scnc4c3)ccnc2cc1O +482094,CC(C)(C)S(=O)(=O)c1cc2c(Nc3cc4c(cc3)scn4)ccnc2cc1O,414.09406,[M+H]+,20.0,val,CC(C)(C)S(=O)(=O)c1cc2c(Nc3ccc4scnc4c3)ccnc2cc1O +482095,CC(C)(C)S(=O)(=O)c1cc2c(Nc3cc4c(cc3)scn4)ccnc2cc1O,414.09406,[M+H]+,60.0,val,CC(C)(C)S(=O)(=O)c1cc2c(Nc3ccc4scnc4c3)ccnc2cc1O +482096,CC(C)(C)S(=O)(=O)c1cc2c(Nc3cc4c(cc3)scn4)ccnc2cc1O,414.09406,[M+H]+,30.0,val,CC(C)(C)S(=O)(=O)c1cc2c(Nc3ccc4scnc4c3)ccnc2cc1O +482097,CC(C)(C)S(=O)(=O)c1cc2c(Nc3cc4c(cc3)scn4)ccnc2cc1O,414.09406,[M+H]+,20.0,val,CC(C)(C)S(=O)(=O)c1cc2c(Nc3ccc4scnc4c3)ccnc2cc1O +482098,CC(C)(C)S(=O)(=O)c1cc2c(Nc3cc4c(cc3)scn4)ccnc2cc1O,414.09406,[M+H]+,60.0,val,CC(C)(C)S(=O)(=O)c1cc2c(Nc3ccc4scnc4c3)ccnc2cc1O +482099,CC(C)(C)S(=O)(=O)c1cc2c(Nc3cc4c(cc3)scn4)ccnc2cc1O,414.09406,[M+H]+,30.0,val,CC(C)(C)S(=O)(=O)c1cc2c(Nc3ccc4scnc4c3)ccnc2cc1O +482100,CC(C)(C)S(=O)(=O)c1cc2c(Nc3cc4c(cc3)scn4)ccnc2cc1O,414.09406,[M+H]+,20.0,val,CC(C)(C)S(=O)(=O)c1cc2c(Nc3ccc4scnc4c3)ccnc2cc1O +482101,CC(C)(C)S(=O)(=O)c1cc2c(Nc3ccc4scnc4c3)ccnc2cc1O,412.07951,[M-H]-,20.0,val,CC(C)(C)S(=O)(=O)c1cc2c(Nc3ccc4scnc4c3)ccnc2cc1O +482102,CC(C)(C)S(=O)(=O)c1cc2c(Nc3ccc4scnc4c3)ccnc2cc1O,412.07951,[M-H]-,20.0,val,CC(C)(C)S(=O)(=O)c1cc2c(Nc3ccc4scnc4c3)ccnc2cc1O +482103,CC(C)(C)S(=O)(=O)c1cc2c(Nc3ccc4scnc4c3)ccnc2cc1O,412.07951,[M-H]-,45.0,val,CC(C)(C)S(=O)(=O)c1cc2c(Nc3ccc4scnc4c3)ccnc2cc1O +482104,CC(C)(C)S(=O)(=O)c1cc2c(Nc3ccc4scnc4c3)ccnc2cc1O,412.07951,[M-H]-,60.0,val,CC(C)(C)S(=O)(=O)c1cc2c(Nc3ccc4scnc4c3)ccnc2cc1O +482105,CC(C)(C)S(=O)(=O)c1cc2c(Nc3ccc4scnc4c3)ccnc2cc1O,412.07951,[M-H]-,20.0,val,CC(C)(C)S(=O)(=O)c1cc2c(Nc3ccc4scnc4c3)ccnc2cc1O +482106,CC(C)(C)S(=O)(=O)c1cc2c(Nc3ccc4scnc4c3)ccnc2cc1O,412.07951,[M-H]-,45.0,val,CC(C)(C)S(=O)(=O)c1cc2c(Nc3ccc4scnc4c3)ccnc2cc1O +482107,CC(C)(C)S(=O)(=O)c1cc2c(Nc3ccc4scnc4c3)ccnc2cc1O,412.07951,[M-H]-,60.0,val,CC(C)(C)S(=O)(=O)c1cc2c(Nc3ccc4scnc4c3)ccnc2cc1O +482108,CC(C)(C)S(=O)(=O)c1cc2c(Nc3ccc4scnc4c3)ccnc2cc1O,412.07951,[M-H]-,20.0,val,CC(C)(C)S(=O)(=O)c1cc2c(Nc3ccc4scnc4c3)ccnc2cc1O +482109,CC(C)(C)S(=O)(=O)c1cc2c(Nc3ccc4scnc4c3)ccnc2cc1O,414.09406,[M+H]+,20.0,val,CC(C)(C)S(=O)(=O)c1cc2c(Nc3ccc4scnc4c3)ccnc2cc1O +482110,CC(C)(C)S(=O)(=O)c1cc2c(Nc3ccc4scnc4c3)ccnc2cc1O,414.09406,[M+H]+,20.0,val,CC(C)(C)S(=O)(=O)c1cc2c(Nc3ccc4scnc4c3)ccnc2cc1O +482111,CC(C)(C)S(=O)(=O)c1cc2c(Nc3ccc4scnc4c3)ccnc2cc1O,414.09406,[M+H]+,60.0,val,CC(C)(C)S(=O)(=O)c1cc2c(Nc3ccc4scnc4c3)ccnc2cc1O +482112,CC(C)(C)S(=O)(=O)c1cc2c(Nc3ccc4scnc4c3)ccnc2cc1O,414.09406,[M+H]+,30.0,val,CC(C)(C)S(=O)(=O)c1cc2c(Nc3ccc4scnc4c3)ccnc2cc1O +482113,CC(C)(C)S(=O)(=O)c1cc2c(Nc3ccc4scnc4c3)ccnc2cc1O,414.09406,[M+H]+,20.0,val,CC(C)(C)S(=O)(=O)c1cc2c(Nc3ccc4scnc4c3)ccnc2cc1O +482114,CC(C)(C)S(=O)(=O)c1cc2c(Nc3ccc4scnc4c3)ccnc2cc1O,414.09406,[M+H]+,60.0,val,CC(C)(C)S(=O)(=O)c1cc2c(Nc3ccc4scnc4c3)ccnc2cc1O +482115,CC(C)(C)S(=O)(=O)c1cc2c(Nc3ccc4scnc4c3)ccnc2cc1O,414.09406,[M+H]+,30.0,val,CC(C)(C)S(=O)(=O)c1cc2c(Nc3ccc4scnc4c3)ccnc2cc1O +482116,CC(C)(C)S(=O)(=O)c1cc2c(Nc3ccc4scnc4c3)ccnc2cc1O,414.09406,[M+H]+,20.0,val,CC(C)(C)S(=O)(=O)c1cc2c(Nc3ccc4scnc4c3)ccnc2cc1O +482117,O=C(NC(CO)C1CC1)c1cc2c(cc1)c(=O)n(-c1ccccc1)c(=O)[nH]2,364.13028,[M-H]-,20.0,val,O=C(NC(CO)C1CC1)c1ccc2c(=O)n(-c3ccccc3)c(=O)[nH]c2c1 +482118,O=C(NC(CO)C1CC1)c1cc2c(cc1)c(=O)n(-c1ccccc1)c(=O)[nH]2,364.13028,[M-H]-,20.0,val,O=C(NC(CO)C1CC1)c1ccc2c(=O)n(-c3ccccc3)c(=O)[nH]c2c1 +482119,O=C(NC(CO)C1CC1)c1cc2c(cc1)c(=O)n(-c1ccccc1)c(=O)[nH]2,364.13028,[M-H]-,60.0,val,O=C(NC(CO)C1CC1)c1ccc2c(=O)n(-c3ccccc3)c(=O)[nH]c2c1 +482120,O=C(NC(CO)C1CC1)c1cc2c(cc1)c(=O)n(-c1ccccc1)c(=O)[nH]2,364.13028,[M-H]-,20.0,val,O=C(NC(CO)C1CC1)c1ccc2c(=O)n(-c3ccccc3)c(=O)[nH]c2c1 +482121,O=C(NC(CO)C1CC1)c1cc2c(cc1)c(=O)n(-c1ccccc1)c(=O)[nH]2,364.13028,[M-H]-,45.0,val,O=C(NC(CO)C1CC1)c1ccc2c(=O)n(-c3ccccc3)c(=O)[nH]c2c1 +482122,O=C(NC(CO)C1CC1)c1cc2c(cc1)c(=O)n(-c1ccccc1)c(=O)[nH]2,364.13028,[M-H]-,60.0,val,O=C(NC(CO)C1CC1)c1ccc2c(=O)n(-c3ccccc3)c(=O)[nH]c2c1 +482123,O=C(NC(CO)C1CC1)c1cc2c(cc1)c(=O)n(-c1ccccc1)c(=O)[nH]2,364.13028,[M-H]-,20.0,val,O=C(NC(CO)C1CC1)c1ccc2c(=O)n(-c3ccccc3)c(=O)[nH]c2c1 +482124,O=C(NC(CO)C1CC1)c1cc2c(cc1)c(=O)n(-c1ccccc1)c(=O)[nH]2,364.13028,[M-H]-,45.0,val,O=C(NC(CO)C1CC1)c1ccc2c(=O)n(-c3ccccc3)c(=O)[nH]c2c1 +482125,O=C(NC(CO)C1CC1)c1cc2c(cc1)c(=O)n(-c1ccccc1)c(=O)[nH]2,410.13576,[M+FA]-,20.0,val,O=C(NC(CO)C1CC1)c1ccc2c(=O)n(-c3ccccc3)c(=O)[nH]c2c1 +482126,O=C(NC(CO)C1CC1)c1cc2c(cc1)c(=O)n(-c1ccccc1)c(=O)[nH]2,410.13576,[M+FA]-,20.0,val,O=C(NC(CO)C1CC1)c1ccc2c(=O)n(-c3ccccc3)c(=O)[nH]c2c1 +482127,O=C(NC(CO)C1CC1)c1cc2c(cc1)c(=O)n(-c1ccccc1)c(=O)[nH]2,410.13576,[M+FA]-,60.0,val,O=C(NC(CO)C1CC1)c1ccc2c(=O)n(-c3ccccc3)c(=O)[nH]c2c1 +482128,O=C(NC(CO)C1CC1)c1cc2c(cc1)c(=O)n(-c1ccccc1)c(=O)[nH]2,410.13576,[M+FA]-,15.0,val,O=C(NC(CO)C1CC1)c1ccc2c(=O)n(-c3ccccc3)c(=O)[nH]c2c1 +482129,O=C(NC(CO)C1CC1)c1cc2c(cc1)c(=O)n(-c1ccccc1)c(=O)[nH]2,410.13576,[M+FA]-,20.0,val,O=C(NC(CO)C1CC1)c1ccc2c(=O)n(-c3ccccc3)c(=O)[nH]c2c1 +482130,O=C(NC(CO)C1CC1)c1cc2c(cc1)c(=O)n(-c1ccccc1)c(=O)[nH]2,366.14483,[M+H]+,20.0,val,O=C(NC(CO)C1CC1)c1ccc2c(=O)n(-c3ccccc3)c(=O)[nH]c2c1 +482131,O=C(NC(CO)C1CC1)c1cc2c(cc1)c(=O)n(-c1ccccc1)c(=O)[nH]2,366.14483,[M+H]+,20.0,val,O=C(NC(CO)C1CC1)c1ccc2c(=O)n(-c3ccccc3)c(=O)[nH]c2c1 +482132,O=C(NC(CO)C1CC1)c1cc2c(cc1)c(=O)n(-c1ccccc1)c(=O)[nH]2,366.14483,[M+H]+,60.0,val,O=C(NC(CO)C1CC1)c1ccc2c(=O)n(-c3ccccc3)c(=O)[nH]c2c1 +482133,O=C(NC(CO)C1CC1)c1cc2c(cc1)c(=O)n(-c1ccccc1)c(=O)[nH]2,366.14483,[M+H]+,30.0,val,O=C(NC(CO)C1CC1)c1ccc2c(=O)n(-c3ccccc3)c(=O)[nH]c2c1 +482134,O=C(NC(CO)C1CC1)c1cc2c(cc1)c(=O)n(-c1ccccc1)c(=O)[nH]2,366.14483,[M+H]+,20.0,val,O=C(NC(CO)C1CC1)c1ccc2c(=O)n(-c3ccccc3)c(=O)[nH]c2c1 +482135,COc1cc(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)nc(C(N)=O)c1,366.14483,[M+H]+,20.0,val,COc1cc(C(N)=O)nc(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)c1 +482136,COc1cc(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)nc(C(N)=O)c1,366.14483,[M+H]+,20.0,val,COc1cc(C(N)=O)nc(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)c1 +482137,COc1cc(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)nc(C(N)=O)c1,366.14483,[M+H]+,60.0,val,COc1cc(C(N)=O)nc(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)c1 +482138,COc1cc(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)nc(C(N)=O)c1,366.14483,[M+H]+,30.0,val,COc1cc(C(N)=O)nc(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)c1 +482139,COc1cc(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)nc(C(N)=O)c1,366.14483,[M+H]+,20.0,val,COc1cc(C(N)=O)nc(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)c1 +482140,COc1cc(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)nc(C(N)=O)c1,366.14483,[M+H]+,60.0,val,COc1cc(C(N)=O)nc(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)c1 +482141,COc1cc(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)nc(C(N)=O)c1,366.14483,[M+H]+,30.0,val,COc1cc(C(N)=O)nc(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)c1 +482142,COc1cc(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)nc(C(N)=O)c1,366.14483,[M+H]+,20.0,val,COc1cc(C(N)=O)nc(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)c1 +482143,Cc1ccc(-c2cc(C(=O)N3CCN(C(=O)c4ccco4)CC3)no2)cc1,366.14483,[M+H]+,20.0,val,Cc1ccc(-c2cc(C(=O)N3CCN(C(=O)c4ccco4)CC3)no2)cc1 +482144,Cc1ccc(-c2cc(C(=O)N3CCN(C(=O)c4ccco4)CC3)no2)cc1,366.14483,[M+H]+,20.0,val,Cc1ccc(-c2cc(C(=O)N3CCN(C(=O)c4ccco4)CC3)no2)cc1 +482145,Cc1ccc(-c2cc(C(=O)N3CCN(C(=O)c4ccco4)CC3)no2)cc1,366.14483,[M+H]+,60.0,val,Cc1ccc(-c2cc(C(=O)N3CCN(C(=O)c4ccco4)CC3)no2)cc1 +482146,Cc1ccc(-c2cc(C(=O)N3CCN(C(=O)c4ccco4)CC3)no2)cc1,366.14483,[M+H]+,30.0,val,Cc1ccc(-c2cc(C(=O)N3CCN(C(=O)c4ccco4)CC3)no2)cc1 +482147,Cc1ccc(-c2cc(C(=O)N3CCN(C(=O)c4ccco4)CC3)no2)cc1,366.14483,[M+H]+,20.0,val,Cc1ccc(-c2cc(C(=O)N3CCN(C(=O)c4ccco4)CC3)no2)cc1 +482148,CCOc1ccccc1-c1noc(CN2C(=O)C(C)Oc3ccccc32)n1,366.14483,[M+H]+,20.0,val,CCOc1ccccc1-c1noc(CN2C(=O)C(C)Oc3ccccc32)n1 +482149,CCOc1ccccc1-c1noc(CN2C(=O)C(C)Oc3ccccc32)n1,366.14483,[M+H]+,20.0,val,CCOc1ccccc1-c1noc(CN2C(=O)C(C)Oc3ccccc32)n1 +482150,CCOc1ccccc1-c1noc(CN2C(=O)C(C)Oc3ccccc32)n1,366.14483,[M+H]+,60.0,val,CCOc1ccccc1-c1noc(CN2C(=O)C(C)Oc3ccccc32)n1 +482151,CCOc1ccccc1-c1noc(CN2C(=O)C(C)Oc3ccccc32)n1,366.14483,[M+H]+,15.0,val,CCOc1ccccc1-c1noc(CN2C(=O)C(C)Oc3ccccc32)n1 +482152,CCOc1ccccc1-c1noc(CN2C(=O)C(C)Oc3ccccc32)n1,366.14483,[M+H]+,20.0,val,CCOc1ccccc1-c1noc(CN2C(=O)C(C)Oc3ccccc32)n1 +482153,CCOc1ccccc1-c1noc(CN2C(=O)C(C)Oc3ccccc32)n1,366.14483,[M+H]+,60.0,val,CCOc1ccccc1-c1noc(CN2C(=O)C(C)Oc3ccccc32)n1 +482154,CCOc1ccccc1-c1noc(CN2C(=O)C(C)Oc3ccccc32)n1,366.14483,[M+H]+,20.0,val,CCOc1ccccc1-c1noc(CN2C(=O)C(C)Oc3ccccc32)n1 +482155,CCOc1ccccc1-c1noc(CN2C(=O)C(C)Oc3ccccc32)n1,366.14483,[M+H]+,15.0,val,CCOc1ccccc1-c1noc(CN2C(=O)C(C)Oc3ccccc32)n1 +482156,O=C(CC(c1cscc1)n1cccc1)NCCc1nc(-c2ccccn2)no1,438.12415,[M+FA]-,20.0,val,O=C(CC(c1ccsc1)n1cccc1)NCCc1nc(-c2ccccn2)no1 +482157,O=C(CC(c1cscc1)n1cccc1)NCCc1nc(-c2ccccn2)no1,438.12415,[M+FA]-,20.0,val,O=C(CC(c1ccsc1)n1cccc1)NCCc1nc(-c2ccccn2)no1 +482158,O=C(CC(c1cscc1)n1cccc1)NCCc1nc(-c2ccccn2)no1,438.12415,[M+FA]-,60.0,val,O=C(CC(c1ccsc1)n1cccc1)NCCc1nc(-c2ccccn2)no1 +482159,O=C(CC(c1cscc1)n1cccc1)NCCc1nc(-c2ccccn2)no1,438.12415,[M+FA]-,15.0,val,O=C(CC(c1ccsc1)n1cccc1)NCCc1nc(-c2ccccn2)no1 +482160,O=C(CC(c1cscc1)n1cccc1)NCCc1nc(-c2ccccn2)no1,438.12415,[M+FA]-,20.0,val,O=C(CC(c1ccsc1)n1cccc1)NCCc1nc(-c2ccccn2)no1 +482161,O=C(CC(c1cscc1)n1cccc1)NCCc1nc(-c2ccccn2)no1,394.13322,[M+H]+,20.0,val,O=C(CC(c1ccsc1)n1cccc1)NCCc1nc(-c2ccccn2)no1 +482162,O=C(CC(c1cscc1)n1cccc1)NCCc1nc(-c2ccccn2)no1,394.13322,[M+H]+,20.0,val,O=C(CC(c1ccsc1)n1cccc1)NCCc1nc(-c2ccccn2)no1 +482163,O=C(CC(c1cscc1)n1cccc1)NCCc1nc(-c2ccccn2)no1,394.13322,[M+H]+,60.0,val,O=C(CC(c1ccsc1)n1cccc1)NCCc1nc(-c2ccccn2)no1 +482164,O=C(CC(c1cscc1)n1cccc1)NCCc1nc(-c2ccccn2)no1,394.13322,[M+H]+,15.0,val,O=C(CC(c1ccsc1)n1cccc1)NCCc1nc(-c2ccccn2)no1 +482165,O=C(CC(c1cscc1)n1cccc1)NCCc1nc(-c2ccccn2)no1,394.13322,[M+H]+,20.0,val,O=C(CC(c1ccsc1)n1cccc1)NCCc1nc(-c2ccccn2)no1 +482166,Oc1c(O)cc2c(c1)CCNC2Cc1cccc2ccccc12,306.14885,[M+H]+,20.0,val,Oc1cc2c(cc1O)C(Cc1cccc3ccccc13)NCC2 +482167,Oc1c(O)cc2c(c1)CCNC2Cc1cccc2ccccc12,306.14885,[M+H]+,20.0,val,Oc1cc2c(cc1O)C(Cc1cccc3ccccc13)NCC2 +482168,Oc1c(O)cc2c(c1)CCNC2Cc1cccc2ccccc12,306.14885,[M+H]+,60.0,val,Oc1cc2c(cc1O)C(Cc1cccc3ccccc13)NCC2 +482169,Oc1c(O)cc2c(c1)CCNC2Cc1cccc2ccccc12,306.14885,[M+H]+,30.0,val,Oc1cc2c(cc1O)C(Cc1cccc3ccccc13)NCC2 +482170,Oc1c(O)cc2c(c1)CCNC2Cc1cccc2ccccc12,306.14885,[M+H]+,20.0,val,Oc1cc2c(cc1O)C(Cc1cccc3ccccc13)NCC2 +482171,O=C(NCCC(O)c1ccccc1)c1cccc2ccccc12,304.1343,[M-H]-,20.0,val,O=C(NCCC(O)c1ccccc1)c1cccc2ccccc12 +482172,O=C(NCCC(O)c1ccccc1)c1cccc2ccccc12,304.1343,[M-H]-,20.0,val,O=C(NCCC(O)c1ccccc1)c1cccc2ccccc12 +482173,O=C(NCCC(O)c1ccccc1)c1cccc2ccccc12,304.1343,[M-H]-,60.0,val,O=C(NCCC(O)c1ccccc1)c1cccc2ccccc12 +482174,O=C(NCCC(O)c1ccccc1)c1cccc2ccccc12,304.1343,[M-H]-,30.0,val,O=C(NCCC(O)c1ccccc1)c1cccc2ccccc12 +482175,O=C(NCCC(O)c1ccccc1)c1cccc2ccccc12,304.1343,[M-H]-,20.0,val,O=C(NCCC(O)c1ccccc1)c1cccc2ccccc12 +482176,O=C(NCCC(O)c1ccccc1)c1cccc2ccccc12,304.1343,[M-H]-,20.0,val,O=C(NCCC(O)c1ccccc1)c1cccc2ccccc12 +482177,O=C(NCCC(O)c1ccccc1)c1cccc2ccccc12,304.1343,[M-H]-,30.0,val,O=C(NCCC(O)c1ccccc1)c1cccc2ccccc12 +482178,O=C(NCCC(O)c1ccccc1)c1cccc2ccccc12,304.1343,[M-H]-,60.0,val,O=C(NCCC(O)c1ccccc1)c1cccc2ccccc12 +482179,O=C(NCCC(O)c1ccccc1)c1cccc2ccccc12,350.13978,[M+FA]-,20.0,val,O=C(NCCC(O)c1ccccc1)c1cccc2ccccc12 +482180,O=C(NCCC(O)c1ccccc1)c1cccc2ccccc12,350.13978,[M+FA]-,20.0,val,O=C(NCCC(O)c1ccccc1)c1cccc2ccccc12 +482181,O=C(NCCC(O)c1ccccc1)c1cccc2ccccc12,350.13978,[M+FA]-,60.0,val,O=C(NCCC(O)c1ccccc1)c1cccc2ccccc12 +482182,O=C(NCCC(O)c1ccccc1)c1cccc2ccccc12,350.13978,[M+FA]-,15.0,val,O=C(NCCC(O)c1ccccc1)c1cccc2ccccc12 +482183,O=C(NCCC(O)c1ccccc1)c1cccc2ccccc12,350.13978,[M+FA]-,20.0,val,O=C(NCCC(O)c1ccccc1)c1cccc2ccccc12 +482184,CC(C)Oc1ccc(C(=O)Nc2ccc3ccccc3c2)cc1,304.1343,[M-H]-,20.0,val,CC(C)Oc1ccc(C(=O)Nc2ccc3ccccc3c2)cc1 +482185,CC(C)Oc1ccc(C(=O)Nc2ccc3ccccc3c2)cc1,304.1343,[M-H]-,20.0,val,CC(C)Oc1ccc(C(=O)Nc2ccc3ccccc3c2)cc1 +482186,CC(C)Oc1ccc(C(=O)Nc2ccc3ccccc3c2)cc1,304.1343,[M-H]-,45.0,val,CC(C)Oc1ccc(C(=O)Nc2ccc3ccccc3c2)cc1 +482187,CC(C)Oc1ccc(C(=O)Nc2ccc3ccccc3c2)cc1,304.1343,[M-H]-,60.0,val,CC(C)Oc1ccc(C(=O)Nc2ccc3ccccc3c2)cc1 +482188,CC(C)Oc1ccc(C(=O)Nc2ccc3ccccc3c2)cc1,304.1343,[M-H]-,20.0,val,CC(C)Oc1ccc(C(=O)Nc2ccc3ccccc3c2)cc1 +482189,CCOc1ccc(N=Cc2c(OC)ccc3ccccc23)cc1,306.14885,[M+H]+,20.0,val,CCOc1ccc(N=Cc2c(OC)ccc3ccccc23)cc1 +482190,CCOc1ccc(N=Cc2c(OC)ccc3ccccc23)cc1,306.14885,[M+H]+,20.0,val,CCOc1ccc(N=Cc2c(OC)ccc3ccccc23)cc1 +482191,CCOc1ccc(N=Cc2c(OC)ccc3ccccc23)cc1,306.14885,[M+H]+,60.0,val,CCOc1ccc(N=Cc2c(OC)ccc3ccccc23)cc1 +482192,CCOc1ccc(N=Cc2c(OC)ccc3ccccc23)cc1,306.14885,[M+H]+,30.0,val,CCOc1ccc(N=Cc2c(OC)ccc3ccccc23)cc1 +482193,CCOc1ccc(N=Cc2c(OC)ccc3ccccc23)cc1,306.14885,[M+H]+,20.0,val,CCOc1ccc(N=Cc2c(OC)ccc3ccccc23)cc1 +482194,CCC(Oc1ccccc1)C(=O)Nc1cccc2ccccc12,306.14885,[M+H]+,20.0,val,CCC(Oc1ccccc1)C(=O)Nc1cccc2ccccc12 +482195,CCC(Oc1ccccc1)C(=O)Nc1cccc2ccccc12,306.14885,[M+H]+,20.0,val,CCC(Oc1ccccc1)C(=O)Nc1cccc2ccccc12 +482196,CCC(Oc1ccccc1)C(=O)Nc1cccc2ccccc12,306.14885,[M+H]+,60.0,val,CCC(Oc1ccccc1)C(=O)Nc1cccc2ccccc12 +482197,CCC(Oc1ccccc1)C(=O)Nc1cccc2ccccc12,306.14885,[M+H]+,30.0,val,CCC(Oc1ccccc1)C(=O)Nc1cccc2ccccc12 +482198,CCC(Oc1ccccc1)C(=O)Nc1cccc2ccccc12,306.14885,[M+H]+,20.0,val,CCC(Oc1ccccc1)C(=O)Nc1cccc2ccccc12 +482199,CCC(Oc1ccccc1)C(=O)Nc1cccc2ccccc12,306.14885,[M+H]+,30.0,val,CCC(Oc1ccccc1)C(=O)Nc1cccc2ccccc12 +482200,CCC(Oc1ccccc1)C(=O)Nc1cccc2ccccc12,306.14885,[M+H]+,20.0,val,CCC(Oc1ccccc1)C(=O)Nc1cccc2ccccc12 +482201,CCC(Oc1ccccc1)C(=O)Nc1cccc2ccccc12,306.14885,[M+H]+,60.0,val,CCC(Oc1ccccc1)C(=O)Nc1cccc2ccccc12 +482202,O=C(NCCc1ccoc1)C(c1ccccc1)c1ccccc1,306.14885,[M+H]+,20.0,val,O=C(NCCc1ccoc1)C(c1ccccc1)c1ccccc1 +482203,O=C(NCCc1ccoc1)C(c1ccccc1)c1ccccc1,306.14885,[M+H]+,20.0,val,O=C(NCCc1ccoc1)C(c1ccccc1)c1ccccc1 +482204,O=C(NCCc1ccoc1)C(c1ccccc1)c1ccccc1,306.14885,[M+H]+,60.0,val,O=C(NCCc1ccoc1)C(c1ccccc1)c1ccccc1 +482205,O=C(NCCc1ccoc1)C(c1ccccc1)c1ccccc1,306.14885,[M+H]+,30.0,val,O=C(NCCc1ccoc1)C(c1ccccc1)c1ccccc1 +482206,O=C(NCCc1ccoc1)C(c1ccccc1)c1ccccc1,306.14885,[M+H]+,20.0,val,O=C(NCCc1ccoc1)C(c1ccccc1)c1ccccc1 +482207,O=C(NCCc1ccoc1)C(c1ccccc1)c1ccccc1,306.14885,[M+H]+,30.0,val,O=C(NCCc1ccoc1)C(c1ccccc1)c1ccccc1 +482208,O=C(NCCc1ccoc1)C(c1ccccc1)c1ccccc1,306.14885,[M+H]+,60.0,val,O=C(NCCc1ccoc1)C(c1ccccc1)c1ccccc1 +482209,O=C(NCCc1ccoc1)C(c1ccccc1)c1ccccc1,306.14885,[M+H]+,20.0,val,O=C(NCCc1ccoc1)C(c1ccccc1)c1ccccc1 +482210,CCOc1ccc(NC(=O)Cc2cccc3ccccc23)cc1,306.14885,[M+H]+,20.0,val,CCOc1ccc(NC(=O)Cc2cccc3ccccc23)cc1 +482211,CCOc1ccc(NC(=O)Cc2cccc3ccccc23)cc1,306.14885,[M+H]+,20.0,val,CCOc1ccc(NC(=O)Cc2cccc3ccccc23)cc1 +482212,CCOc1ccc(NC(=O)Cc2cccc3ccccc23)cc1,306.14885,[M+H]+,60.0,val,CCOc1ccc(NC(=O)Cc2cccc3ccccc23)cc1 +482213,CCOc1ccc(NC(=O)Cc2cccc3ccccc23)cc1,306.14885,[M+H]+,30.0,val,CCOc1ccc(NC(=O)Cc2cccc3ccccc23)cc1 +482214,CCOc1ccc(NC(=O)Cc2cccc3ccccc23)cc1,306.14885,[M+H]+,20.0,val,CCOc1ccc(NC(=O)Cc2cccc3ccccc23)cc1 +482215,Cc1ccc(C)c(NC(=O)C2=Cc3ccc(C)cc3OC=C2)c1,306.14885,[M+H]+,20.0,val,Cc1ccc(C)c(NC(=O)C2=Cc3ccc(C)cc3OC=C2)c1 +482216,Cc1ccc(C)c(NC(=O)C2=Cc3ccc(C)cc3OC=C2)c1,306.14885,[M+H]+,20.0,val,Cc1ccc(C)c(NC(=O)C2=Cc3ccc(C)cc3OC=C2)c1 +482217,Cc1ccc(C)c(NC(=O)C2=Cc3ccc(C)cc3OC=C2)c1,306.14885,[M+H]+,60.0,val,Cc1ccc(C)c(NC(=O)C2=Cc3ccc(C)cc3OC=C2)c1 +482218,Cc1ccc(C)c(NC(=O)C2=Cc3ccc(C)cc3OC=C2)c1,306.14885,[M+H]+,30.0,val,Cc1ccc(C)c(NC(=O)C2=Cc3ccc(C)cc3OC=C2)c1 +482219,Cc1ccc(C)c(NC(=O)C2=Cc3ccc(C)cc3OC=C2)c1,306.14885,[M+H]+,20.0,val,Cc1ccc(C)c(NC(=O)C2=Cc3ccc(C)cc3OC=C2)c1 +482220,Cc1ccc(C)c(NC(=O)C2=Cc3ccc(C)cc3OC=C2)c1,306.14885,[M+H]+,60.0,val,Cc1ccc(C)c(NC(=O)C2=Cc3ccc(C)cc3OC=C2)c1 +482221,Cc1ccc(C)c(NC(=O)C2=Cc3ccc(C)cc3OC=C2)c1,306.14885,[M+H]+,30.0,val,Cc1ccc(C)c(NC(=O)C2=Cc3ccc(C)cc3OC=C2)c1 +482222,Cc1ccc(C)c(NC(=O)C2=Cc3ccc(C)cc3OC=C2)c1,306.14885,[M+H]+,20.0,val,Cc1ccc(C)c(NC(=O)C2=Cc3ccc(C)cc3OC=C2)c1 +482223,Cc1ccc(CNC(=O)COc2cccc3ccccc23)cc1,306.14885,[M+H]+,20.0,val,Cc1ccc(CNC(=O)COc2cccc3ccccc23)cc1 +482224,Cc1ccc(CNC(=O)COc2cccc3ccccc23)cc1,306.14885,[M+H]+,20.0,val,Cc1ccc(CNC(=O)COc2cccc3ccccc23)cc1 +482225,Cc1ccc(CNC(=O)COc2cccc3ccccc23)cc1,306.14885,[M+H]+,60.0,val,Cc1ccc(CNC(=O)COc2cccc3ccccc23)cc1 +482226,Cc1ccc(CNC(=O)COc2cccc3ccccc23)cc1,306.14885,[M+H]+,15.0,val,Cc1ccc(CNC(=O)COc2cccc3ccccc23)cc1 +482227,Cc1ccc(CNC(=O)COc2cccc3ccccc23)cc1,306.14885,[M+H]+,20.0,val,Cc1ccc(CNC(=O)COc2cccc3ccccc23)cc1 +482228,CC1CCN(C(=O)c2ccc3c(c2)C(=O)c2ccccc2-3)CC1,306.14885,[M+H]+,20.0,val,CC1CCN(C(=O)c2ccc3c(c2)C(=O)c2ccccc2-3)CC1 +482229,CC1CCN(C(=O)c2ccc3c(c2)C(=O)c2ccccc2-3)CC1,306.14885,[M+H]+,20.0,val,CC1CCN(C(=O)c2ccc3c(c2)C(=O)c2ccccc2-3)CC1 +482230,CC1CCN(C(=O)c2ccc3c(c2)C(=O)c2ccccc2-3)CC1,306.14885,[M+H]+,45.0,val,CC1CCN(C(=O)c2ccc3c(c2)C(=O)c2ccccc2-3)CC1 +482231,CC1CCN(C(=O)c2ccc3c(c2)C(=O)c2ccccc2-3)CC1,306.14885,[M+H]+,60.0,val,CC1CCN(C(=O)c2ccc3c(c2)C(=O)c2ccccc2-3)CC1 +482232,CC1CCN(C(=O)c2ccc3c(c2)C(=O)c2ccccc2-3)CC1,306.14885,[M+H]+,20.0,val,CC1CCN(C(=O)c2ccc3c(c2)C(=O)c2ccccc2-3)CC1 +482233,Cc1ccc2cccc(OCC(=O)c3ccc(C)c(C)c3)c2n1,306.14885,[M+H]+,20.0,val,Cc1ccc2cccc(OCC(=O)c3ccc(C)c(C)c3)c2n1 +482234,Cc1ccc2cccc(OCC(=O)c3ccc(C)c(C)c3)c2n1,306.14885,[M+H]+,20.0,val,Cc1ccc2cccc(OCC(=O)c3ccc(C)c(C)c3)c2n1 +482235,Cc1ccc2cccc(OCC(=O)c3ccc(C)c(C)c3)c2n1,306.14885,[M+H]+,45.0,val,Cc1ccc2cccc(OCC(=O)c3ccc(C)c(C)c3)c2n1 +482236,Cc1ccc2cccc(OCC(=O)c3ccc(C)c(C)c3)c2n1,306.14885,[M+H]+,60.0,val,Cc1ccc2cccc(OCC(=O)c3ccc(C)c(C)c3)c2n1 +482237,Cc1ccc2cccc(OCC(=O)c3ccc(C)c(C)c3)c2n1,306.14885,[M+H]+,20.0,val,Cc1ccc2cccc(OCC(=O)c3ccc(C)c(C)c3)c2n1 +482238,Cc1ccc2cccc(OCC(=O)c3ccc(C)c(C)c3)c2n1,306.14885,[M+H]+,60.0,val,Cc1ccc2cccc(OCC(=O)c3ccc(C)c(C)c3)c2n1 +482239,Cc1ccc2cccc(OCC(=O)c3ccc(C)c(C)c3)c2n1,306.14885,[M+H]+,45.0,val,Cc1ccc2cccc(OCC(=O)c3ccc(C)c(C)c3)c2n1 +482240,Cc1ccc2cccc(OCC(=O)c3ccc(C)c(C)c3)c2n1,306.14885,[M+H]+,20.0,val,Cc1ccc2cccc(OCC(=O)c3ccc(C)c(C)c3)c2n1 +482241,Cc1ccc2cccc(OCC(=O)c3ccc(C)c(C)c3)c2n1,328.1308,[M+Na]+,20.0,val,Cc1ccc2cccc(OCC(=O)c3ccc(C)c(C)c3)c2n1 +482242,Cc1ccc2cccc(OCC(=O)c3ccc(C)c(C)c3)c2n1,328.1308,[M+Na]+,20.0,val,Cc1ccc2cccc(OCC(=O)c3ccc(C)c(C)c3)c2n1 +482243,Cc1ccc2cccc(OCC(=O)c3ccc(C)c(C)c3)c2n1,328.1308,[M+Na]+,45.0,val,Cc1ccc2cccc(OCC(=O)c3ccc(C)c(C)c3)c2n1 +482244,Cc1ccc2cccc(OCC(=O)c3ccc(C)c(C)c3)c2n1,328.1308,[M+Na]+,60.0,val,Cc1ccc2cccc(OCC(=O)c3ccc(C)c(C)c3)c2n1 +482245,Cc1ccc2cccc(OCC(=O)c3ccc(C)c(C)c3)c2n1,328.1308,[M+Na]+,20.0,val,Cc1ccc2cccc(OCC(=O)c3ccc(C)c(C)c3)c2n1 +482246,Cc1ccc2cccc(OCC(=O)c3ccc(C)c(C)c3)c2n1,328.1308,[M+Na]+,20.0,val,Cc1ccc2cccc(OCC(=O)c3ccc(C)c(C)c3)c2n1 +482247,Cc1ccc2cccc(OCC(=O)c3ccc(C)c(C)c3)c2n1,328.1308,[M+Na]+,45.0,val,Cc1ccc2cccc(OCC(=O)c3ccc(C)c(C)c3)c2n1 +482248,Cc1ccc2cccc(OCC(=O)c3ccc(C)c(C)c3)c2n1,328.1308,[M+Na]+,60.0,val,Cc1ccc2cccc(OCC(=O)c3ccc(C)c(C)c3)c2n1 +482249,O=C(NCCC(O)c1ccccc1)c1cccc2ccccc12,288.13829,[M+H-H2O]+,20.0,val,O=C(NCCC(O)c1ccccc1)c1cccc2ccccc12 +482250,O=C(NCCC(O)c1ccccc1)c1cccc2ccccc12,288.13829,[M+H-H2O]+,20.0,val,O=C(NCCC(O)c1ccccc1)c1cccc2ccccc12 +482251,O=C(NCCC(O)c1ccccc1)c1cccc2ccccc12,288.13829,[M+H-H2O]+,60.0,val,O=C(NCCC(O)c1ccccc1)c1cccc2ccccc12 +482252,O=C(NCCC(O)c1ccccc1)c1cccc2ccccc12,288.13829,[M+H-H2O]+,15.0,val,O=C(NCCC(O)c1ccccc1)c1cccc2ccccc12 +482253,O=C(NCCC(O)c1ccccc1)c1cccc2ccccc12,288.13829,[M+H-H2O]+,20.0,val,O=C(NCCC(O)c1ccccc1)c1cccc2ccccc12 +482254,O=C(NCCC(O)c1ccccc1)c1cccc2ccccc12,306.14885,[M+H]+,20.0,val,O=C(NCCC(O)c1ccccc1)c1cccc2ccccc12 +482255,O=C(NCCC(O)c1ccccc1)c1cccc2ccccc12,306.14885,[M+H]+,20.0,val,O=C(NCCC(O)c1ccccc1)c1cccc2ccccc12 +482256,O=C(NCCC(O)c1ccccc1)c1cccc2ccccc12,306.14885,[M+H]+,15.0,val,O=C(NCCC(O)c1ccccc1)c1cccc2ccccc12 +482257,O=C(NCCC(O)c1ccccc1)c1cccc2ccccc12,306.14885,[M+H]+,60.0,val,O=C(NCCC(O)c1ccccc1)c1cccc2ccccc12 +482258,O=C(NCCC(O)c1ccccc1)c1cccc2ccccc12,306.14885,[M+H]+,20.0,val,O=C(NCCC(O)c1ccccc1)c1cccc2ccccc12 +482259,COc1c(C(=O)Nc2ccc(C)cc2C)ccc2ccccc12,306.14885,[M+H]+,20.0,val,COc1c(C(=O)Nc2ccc(C)cc2C)ccc2ccccc12 +482260,COc1c(C(=O)Nc2ccc(C)cc2C)ccc2ccccc12,306.14885,[M+H]+,20.0,val,COc1c(C(=O)Nc2ccc(C)cc2C)ccc2ccccc12 +482261,COc1c(C(=O)Nc2ccc(C)cc2C)ccc2ccccc12,306.14885,[M+H]+,60.0,val,COc1c(C(=O)Nc2ccc(C)cc2C)ccc2ccccc12 +482262,COc1c(C(=O)Nc2ccc(C)cc2C)ccc2ccccc12,306.14885,[M+H]+,30.0,val,COc1c(C(=O)Nc2ccc(C)cc2C)ccc2ccccc12 +482263,COc1c(C(=O)Nc2ccc(C)cc2C)ccc2ccccc12,306.14885,[M+H]+,20.0,val,COc1c(C(=O)Nc2ccc(C)cc2C)ccc2ccccc12 +482264,COc1c(C(=O)Nc2ccc(C)cc2C)ccc2ccccc12,306.14885,[M+H]+,60.0,val,COc1c(C(=O)Nc2ccc(C)cc2C)ccc2ccccc12 +482265,COc1c(C(=O)Nc2ccc(C)cc2C)ccc2ccccc12,306.14885,[M+H]+,30.0,val,COc1c(C(=O)Nc2ccc(C)cc2C)ccc2ccccc12 +482266,COc1c(C(=O)Nc2ccc(C)cc2C)ccc2ccccc12,306.14885,[M+H]+,20.0,val,COc1c(C(=O)Nc2ccc(C)cc2C)ccc2ccccc12 +482267,CCN(C(=O)COc1cccc2ccccc12)c1ccccc1,306.14885,[M+H]+,20.0,val,CCN(C(=O)COc1cccc2ccccc12)c1ccccc1 +482268,CCN(C(=O)COc1cccc2ccccc12)c1ccccc1,306.14885,[M+H]+,20.0,val,CCN(C(=O)COc1cccc2ccccc12)c1ccccc1 +482269,CCN(C(=O)COc1cccc2ccccc12)c1ccccc1,306.14885,[M+H]+,60.0,val,CCN(C(=O)COc1cccc2ccccc12)c1ccccc1 +482270,CCN(C(=O)COc1cccc2ccccc12)c1ccccc1,306.14885,[M+H]+,30.0,val,CCN(C(=O)COc1cccc2ccccc12)c1ccccc1 +482271,CCN(C(=O)COc1cccc2ccccc12)c1ccccc1,306.14885,[M+H]+,20.0,val,CCN(C(=O)COc1cccc2ccccc12)c1ccccc1 +482272,CCN(C(=O)COc1cccc2ccccc12)c1ccccc1,306.14885,[M+H]+,20.0,val,CCN(C(=O)COc1cccc2ccccc12)c1ccccc1 +482273,CCN(C(=O)COc1cccc2ccccc12)c1ccccc1,306.14885,[M+H]+,30.0,val,CCN(C(=O)COc1cccc2ccccc12)c1ccccc1 +482274,CCN(C(=O)COc1cccc2ccccc12)c1ccccc1,306.14885,[M+H]+,60.0,val,CCN(C(=O)COc1cccc2ccccc12)c1ccccc1 +482275,COc1ccc(CNC(=O)Cc2cccc3ccccc23)cc1,306.14885,[M+H]+,20.0,val,COc1ccc(CNC(=O)Cc2cccc3ccccc23)cc1 +482276,COc1ccc(CNC(=O)Cc2cccc3ccccc23)cc1,306.14885,[M+H]+,20.0,val,COc1ccc(CNC(=O)Cc2cccc3ccccc23)cc1 +482277,COc1ccc(CNC(=O)Cc2cccc3ccccc23)cc1,306.14885,[M+H]+,60.0,val,COc1ccc(CNC(=O)Cc2cccc3ccccc23)cc1 +482278,COc1ccc(CNC(=O)Cc2cccc3ccccc23)cc1,306.14885,[M+H]+,30.0,val,COc1ccc(CNC(=O)Cc2cccc3ccccc23)cc1 +482279,COc1ccc(CNC(=O)Cc2cccc3ccccc23)cc1,306.14885,[M+H]+,20.0,val,COc1ccc(CNC(=O)Cc2cccc3ccccc23)cc1 +482280,CC(NC(=O)COc1cccc2ccccc12)c1ccccc1,306.14885,[M+H]+,20.0,val,CC(NC(=O)COc1cccc2ccccc12)c1ccccc1 +482281,CC(NC(=O)COc1cccc2ccccc12)c1ccccc1,306.14885,[M+H]+,20.0,val,CC(NC(=O)COc1cccc2ccccc12)c1ccccc1 +482282,CC(NC(=O)COc1cccc2ccccc12)c1ccccc1,306.14885,[M+H]+,60.0,val,CC(NC(=O)COc1cccc2ccccc12)c1ccccc1 +482283,CC(NC(=O)COc1cccc2ccccc12)c1ccccc1,306.14885,[M+H]+,15.0,val,CC(NC(=O)COc1cccc2ccccc12)c1ccccc1 +482284,CC(NC(=O)COc1cccc2ccccc12)c1ccccc1,306.14885,[M+H]+,20.0,val,CC(NC(=O)COc1cccc2ccccc12)c1ccccc1 +482285,CC(NC(=O)COc1cccc2ccccc12)c1ccccc1,306.14885,[M+H]+,60.0,val,CC(NC(=O)COc1cccc2ccccc12)c1ccccc1 +482286,CC(NC(=O)COc1cccc2ccccc12)c1ccccc1,306.14885,[M+H]+,20.0,val,CC(NC(=O)COc1cccc2ccccc12)c1ccccc1 +482287,CC(NC(=O)COc1cccc2ccccc12)c1ccccc1,306.14885,[M+H]+,15.0,val,CC(NC(=O)COc1cccc2ccccc12)c1ccccc1 +482288,CC(C)Oc1ccc(C(=O)Nc2ccc3ccccc3c2)cc1,306.14885,[M+H]+,20.0,val,CC(C)Oc1ccc(C(=O)Nc2ccc3ccccc3c2)cc1 +482289,CC(C)Oc1ccc(C(=O)Nc2ccc3ccccc3c2)cc1,306.14885,[M+H]+,20.0,val,CC(C)Oc1ccc(C(=O)Nc2ccc3ccccc3c2)cc1 +482290,CC(C)Oc1ccc(C(=O)Nc2ccc3ccccc3c2)cc1,306.14885,[M+H]+,60.0,val,CC(C)Oc1ccc(C(=O)Nc2ccc3ccccc3c2)cc1 +482291,CC(C)Oc1ccc(C(=O)Nc2ccc3ccccc3c2)cc1,306.14885,[M+H]+,15.0,val,CC(C)Oc1ccc(C(=O)Nc2ccc3ccccc3c2)cc1 +482292,CC(C)Oc1ccc(C(=O)Nc2ccc3ccccc3c2)cc1,306.14885,[M+H]+,20.0,val,CC(C)Oc1ccc(C(=O)Nc2ccc3ccccc3c2)cc1 +482293,CC(C)Oc1ccc(C(=O)Nc2ccc3ccccc3c2)cc1,323.1754,[M+NH4]+,20.0,val,CC(C)Oc1ccc(C(=O)Nc2ccc3ccccc3c2)cc1 +482294,CC(C)Oc1ccc(C(=O)Nc2ccc3ccccc3c2)cc1,323.1754,[M+NH4]+,20.0,val,CC(C)Oc1ccc(C(=O)Nc2ccc3ccccc3c2)cc1 +482295,CC(C)Oc1ccc(C(=O)Nc2ccc3ccccc3c2)cc1,323.1754,[M+NH4]+,60.0,val,CC(C)Oc1ccc(C(=O)Nc2ccc3ccccc3c2)cc1 +482296,CC(C)Oc1ccc(C(=O)Nc2ccc3ccccc3c2)cc1,323.1754,[M+NH4]+,30.0,val,CC(C)Oc1ccc(C(=O)Nc2ccc3ccccc3c2)cc1 +482297,CC(C)Oc1ccc(C(=O)Nc2ccc3ccccc3c2)cc1,323.1754,[M+NH4]+,20.0,val,CC(C)Oc1ccc(C(=O)Nc2ccc3ccccc3c2)cc1 +482298,CC(C)Oc1ccc(C(=O)Nc2ccc3ccccc3c2)cc1,323.1754,[M+NH4]+,60.0,val,CC(C)Oc1ccc(C(=O)Nc2ccc3ccccc3c2)cc1 +482299,CC(C)Oc1ccc(C(=O)Nc2ccc3ccccc3c2)cc1,323.1754,[M+NH4]+,30.0,val,CC(C)Oc1ccc(C(=O)Nc2ccc3ccccc3c2)cc1 +482300,CC(C)Oc1ccc(C(=O)Nc2ccc3ccccc3c2)cc1,323.1754,[M+NH4]+,20.0,val,CC(C)Oc1ccc(C(=O)Nc2ccc3ccccc3c2)cc1 +482301,Cc1ccc(OC(C)C(=O)Nc2cccc3ccccc23)cc1,306.14885,[M+H]+,20.0,val,Cc1ccc(OC(C)C(=O)Nc2cccc3ccccc23)cc1 +482302,Cc1ccc(OC(C)C(=O)Nc2cccc3ccccc23)cc1,306.14885,[M+H]+,20.0,val,Cc1ccc(OC(C)C(=O)Nc2cccc3ccccc23)cc1 +482303,Cc1ccc(OC(C)C(=O)Nc2cccc3ccccc23)cc1,306.14885,[M+H]+,60.0,val,Cc1ccc(OC(C)C(=O)Nc2cccc3ccccc23)cc1 +482304,Cc1ccc(OC(C)C(=O)Nc2cccc3ccccc23)cc1,306.14885,[M+H]+,30.0,val,Cc1ccc(OC(C)C(=O)Nc2cccc3ccccc23)cc1 +482305,Cc1ccc(OC(C)C(=O)Nc2cccc3ccccc23)cc1,306.14885,[M+H]+,20.0,val,Cc1ccc(OC(C)C(=O)Nc2cccc3ccccc23)cc1 +482306,Cc1ccc(OC(C)C(=O)Nc2cccc3ccccc23)cc1,306.14885,[M+H]+,20.0,val,Cc1ccc(OC(C)C(=O)Nc2cccc3ccccc23)cc1 +482307,Cc1ccc(OC(C)C(=O)Nc2cccc3ccccc23)cc1,306.14885,[M+H]+,30.0,val,Cc1ccc(OC(C)C(=O)Nc2cccc3ccccc23)cc1 +482308,Cc1ccc(OC(C)C(=O)Nc2cccc3ccccc23)cc1,306.14885,[M+H]+,60.0,val,Cc1ccc(OC(C)C(=O)Nc2cccc3ccccc23)cc1 +482309,CCN(C(=O)COc1ccc2ccccc2c1)c1ccccc1,306.14885,[M+H]+,20.0,val,CCN(C(=O)COc1ccc2ccccc2c1)c1ccccc1 +482310,CCN(C(=O)COc1ccc2ccccc2c1)c1ccccc1,306.14885,[M+H]+,20.0,val,CCN(C(=O)COc1ccc2ccccc2c1)c1ccccc1 +482311,CCN(C(=O)COc1ccc2ccccc2c1)c1ccccc1,306.14885,[M+H]+,30.0,val,CCN(C(=O)COc1ccc2ccccc2c1)c1ccccc1 +482312,CCN(C(=O)COc1ccc2ccccc2c1)c1ccccc1,306.14885,[M+H]+,60.0,val,CCN(C(=O)COc1ccc2ccccc2c1)c1ccccc1 +482313,CCN(C(=O)COc1ccc2ccccc2c1)c1ccccc1,306.14885,[M+H]+,20.0,val,CCN(C(=O)COc1ccc2ccccc2c1)c1ccccc1 +482314,CCN(C(=O)COc1ccc2ccccc2c1)c1ccccc1,306.14885,[M+H]+,45.0,val,CCN(C(=O)COc1ccc2ccccc2c1)c1ccccc1 +482315,CCN(C(=O)COc1ccc2ccccc2c1)c1ccccc1,306.14885,[M+H]+,20.0,val,CCN(C(=O)COc1ccc2ccccc2c1)c1ccccc1 +482316,CCN(C(=O)COc1ccc2ccccc2c1)c1ccccc1,306.14885,[M+H]+,30.0,val,CCN(C(=O)COc1ccc2ccccc2c1)c1ccccc1 +482317,CCN(C(=O)COc1ccc2ccccc2c1)c1ccccc1,306.14885,[M+H]+,60.0,val,CCN(C(=O)COc1ccc2ccccc2c1)c1ccccc1 +482318,CC(=O)Nc1ccc(C2(C(=O)NCc3ccc(F)c(Cl)c3)CCC2)cc1,373.11246,[M-H]-,20.0,val,CC(=O)Nc1ccc(C2(C(=O)NCc3ccc(F)c(Cl)c3)CCC2)cc1 +482319,CC(=O)Nc1ccc(C2(C(=O)NCc3ccc(F)c(Cl)c3)CCC2)cc1,373.11246,[M-H]-,20.0,val,CC(=O)Nc1ccc(C2(C(=O)NCc3ccc(F)c(Cl)c3)CCC2)cc1 +482320,CC(=O)Nc1ccc(C2(C(=O)NCc3ccc(F)c(Cl)c3)CCC2)cc1,373.11246,[M-H]-,60.0,val,CC(=O)Nc1ccc(C2(C(=O)NCc3ccc(F)c(Cl)c3)CCC2)cc1 +482321,CC(=O)Nc1ccc(C2(C(=O)NCc3ccc(F)c(Cl)c3)CCC2)cc1,373.11246,[M-H]-,30.0,val,CC(=O)Nc1ccc(C2(C(=O)NCc3ccc(F)c(Cl)c3)CCC2)cc1 +482322,CC(=O)Nc1ccc(C2(C(=O)NCc3ccc(F)c(Cl)c3)CCC2)cc1,373.11246,[M-H]-,20.0,val,CC(=O)Nc1ccc(C2(C(=O)NCc3ccc(F)c(Cl)c3)CCC2)cc1 +482323,CC(=O)Nc1ccc(C2(C(=O)NCc3ccc(F)c(Cl)c3)CCC2)cc1,373.11246,[M-H]-,20.0,val,CC(=O)Nc1ccc(C2(C(=O)NCc3ccc(F)c(Cl)c3)CCC2)cc1 +482324,CC(=O)Nc1ccc(C2(C(=O)NCc3ccc(F)c(Cl)c3)CCC2)cc1,373.11246,[M-H]-,30.0,val,CC(=O)Nc1ccc(C2(C(=O)NCc3ccc(F)c(Cl)c3)CCC2)cc1 +482325,CC(=O)Nc1ccc(C2(C(=O)NCc3ccc(F)c(Cl)c3)CCC2)cc1,373.11246,[M-H]-,60.0,val,CC(=O)Nc1ccc(C2(C(=O)NCc3ccc(F)c(Cl)c3)CCC2)cc1 +482326,CC(=O)Nc1ccc(C2(C(=O)NCc3ccc(F)c(Cl)c3)CCC2)cc1,419.11794,[M+FA]-,20.0,val,CC(=O)Nc1ccc(C2(C(=O)NCc3ccc(F)c(Cl)c3)CCC2)cc1 +482327,CC(=O)Nc1ccc(C2(C(=O)NCc3ccc(F)c(Cl)c3)CCC2)cc1,419.11794,[M+FA]-,20.0,val,CC(=O)Nc1ccc(C2(C(=O)NCc3ccc(F)c(Cl)c3)CCC2)cc1 +482328,CC(=O)Nc1ccc(C2(C(=O)NCc3ccc(F)c(Cl)c3)CCC2)cc1,419.11794,[M+FA]-,60.0,val,CC(=O)Nc1ccc(C2(C(=O)NCc3ccc(F)c(Cl)c3)CCC2)cc1 +482329,CC(=O)Nc1ccc(C2(C(=O)NCc3ccc(F)c(Cl)c3)CCC2)cc1,419.11794,[M+FA]-,15.0,val,CC(=O)Nc1ccc(C2(C(=O)NCc3ccc(F)c(Cl)c3)CCC2)cc1 +482330,CC(=O)Nc1ccc(C2(C(=O)NCc3ccc(F)c(Cl)c3)CCC2)cc1,419.11794,[M+FA]-,20.0,val,CC(=O)Nc1ccc(C2(C(=O)NCc3ccc(F)c(Cl)c3)CCC2)cc1 +482331,CC(=O)Nc1ccc(C2(C(=O)NCc3ccc(F)c(Cl)c3)CCC2)cc1,419.11794,[M+FA]-,15.0,val,CC(=O)Nc1ccc(C2(C(=O)NCc3ccc(F)c(Cl)c3)CCC2)cc1 +482332,CC(=O)Nc1ccc(C2(C(=O)NCc3ccc(F)c(Cl)c3)CCC2)cc1,419.11794,[M+FA]-,20.0,val,CC(=O)Nc1ccc(C2(C(=O)NCc3ccc(F)c(Cl)c3)CCC2)cc1 +482333,CC(=O)Nc1ccc(C2(C(=O)NCc3ccc(F)c(Cl)c3)CCC2)cc1,419.11794,[M+FA]-,60.0,val,CC(=O)Nc1ccc(C2(C(=O)NCc3ccc(F)c(Cl)c3)CCC2)cc1 +482334,CC(C)(C)C(=O)N1CCc2ccc(NC(=O)c3ccc(F)cc3Cl)cc21,375.12701,[M+H]+,20.0,val,CC(C)(C)C(=O)N1CCc2ccc(NC(=O)c3ccc(F)cc3Cl)cc21 +482335,CC(C)(C)C(=O)N1CCc2ccc(NC(=O)c3ccc(F)cc3Cl)cc21,375.12701,[M+H]+,20.0,val,CC(C)(C)C(=O)N1CCc2ccc(NC(=O)c3ccc(F)cc3Cl)cc21 +482336,CC(C)(C)C(=O)N1CCc2ccc(NC(=O)c3ccc(F)cc3Cl)cc21,375.12701,[M+H]+,45.0,val,CC(C)(C)C(=O)N1CCc2ccc(NC(=O)c3ccc(F)cc3Cl)cc21 +482337,CC(C)(C)C(=O)N1CCc2ccc(NC(=O)c3ccc(F)cc3Cl)cc21,375.12701,[M+H]+,60.0,val,CC(C)(C)C(=O)N1CCc2ccc(NC(=O)c3ccc(F)cc3Cl)cc21 +482338,CC(C)(C)C(=O)N1CCc2ccc(NC(=O)c3ccc(F)cc3Cl)cc21,375.12701,[M+H]+,20.0,val,CC(C)(C)C(=O)N1CCc2ccc(NC(=O)c3ccc(F)cc3Cl)cc21 +482339,CC(C)(C)C(=O)N1CCc2ccc(NC(=O)c3ccc(F)cc3Cl)cc21,375.12701,[M+H]+,20.0,val,CC(C)(C)C(=O)N1CCc2ccc(NC(=O)c3ccc(F)cc3Cl)cc21 +482340,CC(C)(C)C(=O)N1CCc2ccc(NC(=O)c3ccc(F)cc3Cl)cc21,375.12701,[M+H]+,45.0,val,CC(C)(C)C(=O)N1CCc2ccc(NC(=O)c3ccc(F)cc3Cl)cc21 +482341,CC(C)(C)C(=O)N1CCc2ccc(NC(=O)c3ccc(F)cc3Cl)cc21,375.12701,[M+H]+,60.0,val,CC(C)(C)C(=O)N1CCc2ccc(NC(=O)c3ccc(F)cc3Cl)cc21 +482342,O=C1NCCN1c1ccc(C(=O)N2CCCC2c2cc(Cl)ccc2)cc1,370.13168,[M+H]+,20.0,val,O=C1NCCN1c1ccc(C(=O)N2CCCC2c2cccc(Cl)c2)cc1 +482343,O=C1NCCN1c1ccc(C(=O)N2CCCC2c2cc(Cl)ccc2)cc1,370.13168,[M+H]+,20.0,val,O=C1NCCN1c1ccc(C(=O)N2CCCC2c2cccc(Cl)c2)cc1 +482344,O=C1NCCN1c1ccc(C(=O)N2CCCC2c2cc(Cl)ccc2)cc1,370.13168,[M+H]+,60.0,val,O=C1NCCN1c1ccc(C(=O)N2CCCC2c2cccc(Cl)c2)cc1 +482345,O=C1NCCN1c1ccc(C(=O)N2CCCC2c2cc(Cl)ccc2)cc1,370.13168,[M+H]+,20.0,val,O=C1NCCN1c1ccc(C(=O)N2CCCC2c2cccc(Cl)c2)cc1 +482346,O=C1NCCN1c1ccc(C(=O)N2CCCC2c2cc(Cl)ccc2)cc1,370.13168,[M+H]+,45.0,val,O=C1NCCN1c1ccc(C(=O)N2CCCC2c2cccc(Cl)c2)cc1 +482347,O=C1c2ccccc2C(=O)N1CCN1CCN(c2cccc(Cl)c2)CC1,370.13168,[M+H]+,20.0,val,O=C1c2ccccc2C(=O)N1CCN1CCN(c2cccc(Cl)c2)CC1 +482348,O=C1c2ccccc2C(=O)N1CCN1CCN(c2cccc(Cl)c2)CC1,370.13168,[M+H]+,20.0,val,O=C1c2ccccc2C(=O)N1CCN1CCN(c2cccc(Cl)c2)CC1 +482349,O=C1c2ccccc2C(=O)N1CCN1CCN(c2cccc(Cl)c2)CC1,370.13168,[M+H]+,45.0,val,O=C1c2ccccc2C(=O)N1CCN1CCN(c2cccc(Cl)c2)CC1 +482350,O=C1c2ccccc2C(=O)N1CCN1CCN(c2cccc(Cl)c2)CC1,370.13168,[M+H]+,60.0,val,O=C1c2ccccc2C(=O)N1CCN1CCN(c2cccc(Cl)c2)CC1 +482351,O=C1c2ccccc2C(=O)N1CCN1CCN(c2cccc(Cl)c2)CC1,370.13168,[M+H]+,20.0,val,O=C1c2ccccc2C(=O)N1CCN1CCN(c2cccc(Cl)c2)CC1 +482352,CCOc1ccccc1-n1ccnc(NCCc2ccc(Cl)cc2)c1=O,370.13168,[M+H]+,20.0,val,CCOc1ccccc1-n1ccnc(NCCc2ccc(Cl)cc2)c1=O +482353,CCOc1ccccc1-n1ccnc(NCCc2ccc(Cl)cc2)c1=O,370.13168,[M+H]+,20.0,val,CCOc1ccccc1-n1ccnc(NCCc2ccc(Cl)cc2)c1=O +482354,CCOc1ccccc1-n1ccnc(NCCc2ccc(Cl)cc2)c1=O,370.13168,[M+H]+,45.0,val,CCOc1ccccc1-n1ccnc(NCCc2ccc(Cl)cc2)c1=O +482355,CCOc1ccccc1-n1ccnc(NCCc2ccc(Cl)cc2)c1=O,370.13168,[M+H]+,60.0,val,CCOc1ccccc1-n1ccnc(NCCc2ccc(Cl)cc2)c1=O +482356,CCOc1ccccc1-n1ccnc(NCCc2ccc(Cl)cc2)c1=O,370.13168,[M+H]+,20.0,val,CCOc1ccccc1-n1ccnc(NCCc2ccc(Cl)cc2)c1=O +482357,CCOc1ccccc1-n1ccnc(NCCc2ccc(Cl)cc2)c1=O,370.13168,[M+H]+,60.0,val,CCOc1ccccc1-n1ccnc(NCCc2ccc(Cl)cc2)c1=O +482358,CCOc1ccccc1-n1ccnc(NCCc2ccc(Cl)cc2)c1=O,370.13168,[M+H]+,45.0,val,CCOc1ccccc1-n1ccnc(NCCc2ccc(Cl)cc2)c1=O +482359,CCOc1ccccc1-n1ccnc(NCCc2ccc(Cl)cc2)c1=O,370.13168,[M+H]+,20.0,val,CCOc1ccccc1-n1ccnc(NCCc2ccc(Cl)cc2)c1=O +482360,O=S(=O)(c1cccc(Cl)c1)N1CCN(c2ccc(-c3noc(C4CC4)n3)cn2)CC1,446.10481,[M+H]+,20.0,val,O=S(=O)(c1cccc(Cl)c1)N1CCN(c2ccc(-c3noc(C4CC4)n3)cn2)CC1 +482361,O=S(=O)(c1cccc(Cl)c1)N1CCN(c2ccc(-c3noc(C4CC4)n3)cn2)CC1,446.10481,[M+H]+,20.0,val,O=S(=O)(c1cccc(Cl)c1)N1CCN(c2ccc(-c3noc(C4CC4)n3)cn2)CC1 +482362,O=S(=O)(c1cccc(Cl)c1)N1CCN(c2ccc(-c3noc(C4CC4)n3)cn2)CC1,446.10481,[M+H]+,45.0,val,O=S(=O)(c1cccc(Cl)c1)N1CCN(c2ccc(-c3noc(C4CC4)n3)cn2)CC1 +482363,O=S(=O)(c1cccc(Cl)c1)N1CCN(c2ccc(-c3noc(C4CC4)n3)cn2)CC1,446.10481,[M+H]+,60.0,val,O=S(=O)(c1cccc(Cl)c1)N1CCN(c2ccc(-c3noc(C4CC4)n3)cn2)CC1 +482364,O=S(=O)(c1cccc(Cl)c1)N1CCN(c2ccc(-c3noc(C4CC4)n3)cn2)CC1,446.10481,[M+H]+,20.0,val,O=S(=O)(c1cccc(Cl)c1)N1CCN(c2ccc(-c3noc(C4CC4)n3)cn2)CC1 +482365,O=S(=O)(c1cccc(Cl)c1)N1CCN(c2ccc(-c3noc(C4CC4)n3)cn2)CC1,446.10481,[M+H]+,45.0,val,O=S(=O)(c1cccc(Cl)c1)N1CCN(c2ccc(-c3noc(C4CC4)n3)cn2)CC1 +482366,O=S(=O)(c1cccc(Cl)c1)N1CCN(c2ccc(-c3noc(C4CC4)n3)cn2)CC1,446.10481,[M+H]+,60.0,val,O=S(=O)(c1cccc(Cl)c1)N1CCN(c2ccc(-c3noc(C4CC4)n3)cn2)CC1 +482367,O=S(=O)(c1cccc(Cl)c1)N1CCN(c2ccc(-c3noc(C4CC4)n3)cn2)CC1,446.10481,[M+H]+,20.0,val,O=S(=O)(c1cccc(Cl)c1)N1CCN(c2ccc(-c3noc(C4CC4)n3)cn2)CC1 +482368,O=C(NOCc1ccc(F)cc1)C1CCCN(C(=O)c2ccc(F)cc2)C1,373.13692,[M-H]-,20.0,val,O=C(NOCc1ccc(F)cc1)C1CCCN(C(=O)c2ccc(F)cc2)C1 +482369,O=C(NOCc1ccc(F)cc1)C1CCCN(C(=O)c2ccc(F)cc2)C1,373.13692,[M-H]-,20.0,val,O=C(NOCc1ccc(F)cc1)C1CCCN(C(=O)c2ccc(F)cc2)C1 +482370,O=C(NOCc1ccc(F)cc1)C1CCCN(C(=O)c2ccc(F)cc2)C1,373.13692,[M-H]-,60.0,val,O=C(NOCc1ccc(F)cc1)C1CCCN(C(=O)c2ccc(F)cc2)C1 +482371,O=C(NOCc1ccc(F)cc1)C1CCCN(C(=O)c2ccc(F)cc2)C1,373.13692,[M-H]-,30.0,val,O=C(NOCc1ccc(F)cc1)C1CCCN(C(=O)c2ccc(F)cc2)C1 +482372,O=C(NOCc1ccc(F)cc1)C1CCCN(C(=O)c2ccc(F)cc2)C1,373.13692,[M-H]-,20.0,val,O=C(NOCc1ccc(F)cc1)C1CCCN(C(=O)c2ccc(F)cc2)C1 +482373,O=C(NOCc1ccc(F)cc1)C1CCCN(C(=O)c2ccc(F)cc2)C1,373.13692,[M-H]-,60.0,val,O=C(NOCc1ccc(F)cc1)C1CCCN(C(=O)c2ccc(F)cc2)C1 +482374,O=C(NOCc1ccc(F)cc1)C1CCCN(C(=O)c2ccc(F)cc2)C1,373.13692,[M-H]-,30.0,val,O=C(NOCc1ccc(F)cc1)C1CCCN(C(=O)c2ccc(F)cc2)C1 +482375,O=C(NOCc1ccc(F)cc1)C1CCCN(C(=O)c2ccc(F)cc2)C1,373.13692,[M-H]-,20.0,val,O=C(NOCc1ccc(F)cc1)C1CCCN(C(=O)c2ccc(F)cc2)C1 +482376,O=C(NOCc1ccc(F)cc1)C1CCCN(C(=O)c2ccc(F)cc2)C1,409.1136,[M+Cl]-,20.0,val,O=C(NOCc1ccc(F)cc1)C1CCCN(C(=O)c2ccc(F)cc2)C1 +482377,O=C(NOCc1ccc(F)cc1)C1CCCN(C(=O)c2ccc(F)cc2)C1,409.1136,[M+Cl]-,20.0,val,O=C(NOCc1ccc(F)cc1)C1CCCN(C(=O)c2ccc(F)cc2)C1 +482378,O=C(NOCc1ccc(F)cc1)C1CCCN(C(=O)c2ccc(F)cc2)C1,409.1136,[M+Cl]-,60.0,val,O=C(NOCc1ccc(F)cc1)C1CCCN(C(=O)c2ccc(F)cc2)C1 +482379,O=C(NOCc1ccc(F)cc1)C1CCCN(C(=O)c2ccc(F)cc2)C1,409.1136,[M+Cl]-,15.0,val,O=C(NOCc1ccc(F)cc1)C1CCCN(C(=O)c2ccc(F)cc2)C1 +482380,O=C(NOCc1ccc(F)cc1)C1CCCN(C(=O)c2ccc(F)cc2)C1,409.1136,[M+Cl]-,20.0,val,O=C(NOCc1ccc(F)cc1)C1CCCN(C(=O)c2ccc(F)cc2)C1 +482381,O=C(NOCc1ccc(F)cc1)C1CCCN(C(=O)c2ccc(F)cc2)C1,419.1424,[M+FA]-,20.0,val,O=C(NOCc1ccc(F)cc1)C1CCCN(C(=O)c2ccc(F)cc2)C1 +482382,O=C(NOCc1ccc(F)cc1)C1CCCN(C(=O)c2ccc(F)cc2)C1,419.1424,[M+FA]-,60.0,val,O=C(NOCc1ccc(F)cc1)C1CCCN(C(=O)c2ccc(F)cc2)C1 +482383,O=C(NOCc1ccc(F)cc1)C1CCCN(C(=O)c2ccc(F)cc2)C1,419.1424,[M+FA]-,20.0,val,O=C(NOCc1ccc(F)cc1)C1CCCN(C(=O)c2ccc(F)cc2)C1 +482384,O=C(NOCc1ccc(F)cc1)C1CCCN(C(=O)c2ccc(F)cc2)C1,375.15148,[M+H]+,20.0,val,O=C(NOCc1ccc(F)cc1)C1CCCN(C(=O)c2ccc(F)cc2)C1 +482385,O=C(NOCc1ccc(F)cc1)C1CCCN(C(=O)c2ccc(F)cc2)C1,375.15148,[M+H]+,20.0,val,O=C(NOCc1ccc(F)cc1)C1CCCN(C(=O)c2ccc(F)cc2)C1 +482386,O=C(NOCc1ccc(F)cc1)C1CCCN(C(=O)c2ccc(F)cc2)C1,375.15148,[M+H]+,60.0,val,O=C(NOCc1ccc(F)cc1)C1CCCN(C(=O)c2ccc(F)cc2)C1 +482387,O=C(NOCc1ccc(F)cc1)C1CCCN(C(=O)c2ccc(F)cc2)C1,375.15148,[M+H]+,30.0,val,O=C(NOCc1ccc(F)cc1)C1CCCN(C(=O)c2ccc(F)cc2)C1 +482388,O=C(NOCc1ccc(F)cc1)C1CCCN(C(=O)c2ccc(F)cc2)C1,375.15148,[M+H]+,20.0,val,O=C(NOCc1ccc(F)cc1)C1CCCN(C(=O)c2ccc(F)cc2)C1 +482389,O=C(NOCc1ccc(F)cc1)C1CCCN(C(=O)c2ccc(F)cc2)C1,375.15148,[M+H]+,60.0,val,O=C(NOCc1ccc(F)cc1)C1CCCN(C(=O)c2ccc(F)cc2)C1 +482390,O=C(NOCc1ccc(F)cc1)C1CCCN(C(=O)c2ccc(F)cc2)C1,375.15148,[M+H]+,30.0,val,O=C(NOCc1ccc(F)cc1)C1CCCN(C(=O)c2ccc(F)cc2)C1 +482391,O=C(NOCc1ccc(F)cc1)C1CCCN(C(=O)c2ccc(F)cc2)C1,375.15148,[M+H]+,20.0,val,O=C(NOCc1ccc(F)cc1)C1CCCN(C(=O)c2ccc(F)cc2)C1 +482392,O=C(NOCc1ccc(F)cc1)C1CCCN(C(=O)c2ccc(F)cc2)C1,397.13342,[M+Na]+,20.0,val,O=C(NOCc1ccc(F)cc1)C1CCCN(C(=O)c2ccc(F)cc2)C1 +482393,O=C(NOCc1ccc(F)cc1)C1CCCN(C(=O)c2ccc(F)cc2)C1,397.13342,[M+Na]+,20.0,val,O=C(NOCc1ccc(F)cc1)C1CCCN(C(=O)c2ccc(F)cc2)C1 +482394,O=C(Cc1cccc(C(F)(F)F)c1)N1CCC2CN(c3ccccn3)CC21,376.16312,[M+H]+,20.0,val,O=C(Cc1cccc(C(F)(F)F)c1)N1CCC2CN(c3ccccn3)CC21 +482395,O=C(Cc1cccc(C(F)(F)F)c1)N1CCC2CN(c3ccccn3)CC21,376.16312,[M+H]+,20.0,val,O=C(Cc1cccc(C(F)(F)F)c1)N1CCC2CN(c3ccccn3)CC21 +482396,O=C(Cc1cccc(C(F)(F)F)c1)N1CCC2CN(c3ccccn3)CC21,376.16312,[M+H]+,45.0,val,O=C(Cc1cccc(C(F)(F)F)c1)N1CCC2CN(c3ccccn3)CC21 +482397,O=C(Cc1cccc(C(F)(F)F)c1)N1CCC2CN(c3ccccn3)CC21,376.16312,[M+H]+,60.0,val,O=C(Cc1cccc(C(F)(F)F)c1)N1CCC2CN(c3ccccn3)CC21 +482398,O=C(Cc1cccc(C(F)(F)F)c1)N1CCC2CN(c3ccccn3)CC21,376.16312,[M+H]+,20.0,val,O=C(Cc1cccc(C(F)(F)F)c1)N1CCC2CN(c3ccccn3)CC21 +482399,O=C(Cc1cccc(C(F)(F)F)c1)N1CCC2CN(c3ccccn3)CC21,376.16312,[M+H]+,60.0,val,O=C(Cc1cccc(C(F)(F)F)c1)N1CCC2CN(c3ccccn3)CC21 +482400,O=C(Cc1cccc(C(F)(F)F)c1)N1CCC2CN(c3ccccn3)CC21,376.16312,[M+H]+,45.0,val,O=C(Cc1cccc(C(F)(F)F)c1)N1CCC2CN(c3ccccn3)CC21 +482401,O=C(Cc1cccc(C(F)(F)F)c1)N1CCC2CN(c3ccccn3)CC21,376.16312,[M+H]+,20.0,val,O=C(Cc1cccc(C(F)(F)F)c1)N1CCC2CN(c3ccccn3)CC21 +482402,CC(C)(C[C@@](O)(Cc1cc2c(cncc2)[nH]1)C(F)(F)F)c1c(O)ccc(F)c1,395.13882,[M-H]-,20.0,val,CC(C)(C[C@@](O)(Cc1cc2ccncc2[nH]1)C(F)(F)F)c1cc(F)ccc1O +482403,CC(C)(C[C@@](O)(Cc1cc2c(cncc2)[nH]1)C(F)(F)F)c1c(O)ccc(F)c1,395.13882,[M-H]-,20.0,val,CC(C)(C[C@@](O)(Cc1cc2ccncc2[nH]1)C(F)(F)F)c1cc(F)ccc1O +482404,CC(C)(C[C@@](O)(Cc1cc2c(cncc2)[nH]1)C(F)(F)F)c1c(O)ccc(F)c1,395.13882,[M-H]-,60.0,val,CC(C)(C[C@@](O)(Cc1cc2ccncc2[nH]1)C(F)(F)F)c1cc(F)ccc1O +482405,CC(C)(C[C@@](O)(Cc1cc2c(cncc2)[nH]1)C(F)(F)F)c1c(O)ccc(F)c1,395.13882,[M-H]-,30.0,val,CC(C)(C[C@@](O)(Cc1cc2ccncc2[nH]1)C(F)(F)F)c1cc(F)ccc1O +482406,CC(C)(C[C@@](O)(Cc1cc2c(cncc2)[nH]1)C(F)(F)F)c1c(O)ccc(F)c1,395.13882,[M-H]-,20.0,val,CC(C)(C[C@@](O)(Cc1cc2ccncc2[nH]1)C(F)(F)F)c1cc(F)ccc1O +482407,CC(C)(C[C@@](O)(Cc1cc2c(cncc2)[nH]1)C(F)(F)F)c1c(O)ccc(F)c1,397.15337,[M+H]+,20.0,val,CC(C)(C[C@@](O)(Cc1cc2ccncc2[nH]1)C(F)(F)F)c1cc(F)ccc1O +482408,CC(C)(C[C@@](O)(Cc1cc2c(cncc2)[nH]1)C(F)(F)F)c1c(O)ccc(F)c1,397.15337,[M+H]+,20.0,val,CC(C)(C[C@@](O)(Cc1cc2ccncc2[nH]1)C(F)(F)F)c1cc(F)ccc1O +482409,CC(C)(C[C@@](O)(Cc1cc2c(cncc2)[nH]1)C(F)(F)F)c1c(O)ccc(F)c1,397.15337,[M+H]+,60.0,val,CC(C)(C[C@@](O)(Cc1cc2ccncc2[nH]1)C(F)(F)F)c1cc(F)ccc1O +482410,CC(C)(C[C@@](O)(Cc1cc2c(cncc2)[nH]1)C(F)(F)F)c1c(O)ccc(F)c1,397.15337,[M+H]+,15.0,val,CC(C)(C[C@@](O)(Cc1cc2ccncc2[nH]1)C(F)(F)F)c1cc(F)ccc1O +482411,CC(C)(C[C@@](O)(Cc1cc2c(cncc2)[nH]1)C(F)(F)F)c1c(O)ccc(F)c1,397.15337,[M+H]+,20.0,val,CC(C)(C[C@@](O)(Cc1cc2ccncc2[nH]1)C(F)(F)F)c1cc(F)ccc1O +482412,CC(C)(C[C@@](O)(Cc1cc2c(cncc2)[nH]1)C(F)(F)F)c1c(O)ccc(F)c1,397.15337,[M+H]+,60.0,val,CC(C)(C[C@@](O)(Cc1cc2ccncc2[nH]1)C(F)(F)F)c1cc(F)ccc1O +482413,CC(C)(C[C@@](O)(Cc1cc2c(cncc2)[nH]1)C(F)(F)F)c1c(O)ccc(F)c1,397.15337,[M+H]+,20.0,val,CC(C)(C[C@@](O)(Cc1cc2ccncc2[nH]1)C(F)(F)F)c1cc(F)ccc1O +482414,COc1ccc(-c2nc(NC(=O)CS(=O)(=O)c3ccc(C)cc3)sc2C)cc1,415.07917,[M-H]-,20.0,val,COc1ccc(-c2nc(NC(=O)CS(=O)(=O)c3ccc(C)cc3)sc2C)cc1 +482415,COc1ccc(-c2nc(NC(=O)CS(=O)(=O)c3ccc(C)cc3)sc2C)cc1,415.07917,[M-H]-,20.0,val,COc1ccc(-c2nc(NC(=O)CS(=O)(=O)c3ccc(C)cc3)sc2C)cc1 +482416,COc1ccc(-c2nc(NC(=O)CS(=O)(=O)c3ccc(C)cc3)sc2C)cc1,415.07917,[M-H]-,60.0,val,COc1ccc(-c2nc(NC(=O)CS(=O)(=O)c3ccc(C)cc3)sc2C)cc1 +482417,COc1ccc(-c2nc(NC(=O)CS(=O)(=O)c3ccc(C)cc3)sc2C)cc1,415.07917,[M-H]-,30.0,val,COc1ccc(-c2nc(NC(=O)CS(=O)(=O)c3ccc(C)cc3)sc2C)cc1 +482418,COc1ccc(-c2nc(NC(=O)CS(=O)(=O)c3ccc(C)cc3)sc2C)cc1,415.07917,[M-H]-,20.0,val,COc1ccc(-c2nc(NC(=O)CS(=O)(=O)c3ccc(C)cc3)sc2C)cc1 +482419,COc1ccc(-c2nc(NC(=O)CS(=O)(=O)c3ccc(C)cc3)sc2C)cc1,415.07917,[M-H]-,30.0,val,COc1ccc(-c2nc(NC(=O)CS(=O)(=O)c3ccc(C)cc3)sc2C)cc1 +482420,COc1ccc(-c2nc(NC(=O)CS(=O)(=O)c3ccc(C)cc3)sc2C)cc1,415.07917,[M-H]-,20.0,val,COc1ccc(-c2nc(NC(=O)CS(=O)(=O)c3ccc(C)cc3)sc2C)cc1 +482421,COc1ccc(-c2nc(NC(=O)CS(=O)(=O)c3ccc(C)cc3)sc2C)cc1,415.07917,[M-H]-,60.0,val,COc1ccc(-c2nc(NC(=O)CS(=O)(=O)c3ccc(C)cc3)sc2C)cc1 +482422,COc1ccc(-c2nc(NC(=O)CS(=O)(=O)c3ccc(C)cc3)sc2C)cc1,417.09373,[M+H]+,20.0,val,COc1ccc(-c2nc(NC(=O)CS(=O)(=O)c3ccc(C)cc3)sc2C)cc1 +482423,COc1ccc(-c2nc(NC(=O)CS(=O)(=O)c3ccc(C)cc3)sc2C)cc1,417.09373,[M+H]+,20.0,val,COc1ccc(-c2nc(NC(=O)CS(=O)(=O)c3ccc(C)cc3)sc2C)cc1 +482424,COc1ccc(-c2nc(NC(=O)CS(=O)(=O)c3ccc(C)cc3)sc2C)cc1,417.09373,[M+H]+,45.0,val,COc1ccc(-c2nc(NC(=O)CS(=O)(=O)c3ccc(C)cc3)sc2C)cc1 +482425,COc1ccc(-c2nc(NC(=O)CS(=O)(=O)c3ccc(C)cc3)sc2C)cc1,417.09373,[M+H]+,60.0,val,COc1ccc(-c2nc(NC(=O)CS(=O)(=O)c3ccc(C)cc3)sc2C)cc1 +482426,COc1ccc(-c2nc(NC(=O)CS(=O)(=O)c3ccc(C)cc3)sc2C)cc1,417.09373,[M+H]+,20.0,val,COc1ccc(-c2nc(NC(=O)CS(=O)(=O)c3ccc(C)cc3)sc2C)cc1 +482427,COc1ccc(-c2nc(NC(=O)CS(=O)(=O)c3ccc(C)cc3)sc2C)cc1,417.09373,[M+H]+,45.0,val,COc1ccc(-c2nc(NC(=O)CS(=O)(=O)c3ccc(C)cc3)sc2C)cc1 +482428,COc1ccc(-c2nc(NC(=O)CS(=O)(=O)c3ccc(C)cc3)sc2C)cc1,417.09373,[M+H]+,60.0,val,COc1ccc(-c2nc(NC(=O)CS(=O)(=O)c3ccc(C)cc3)sc2C)cc1 +482429,COc1ccc(-c2nc(NC(=O)CS(=O)(=O)c3ccc(C)cc3)sc2C)cc1,417.09373,[M+H]+,20.0,val,COc1ccc(-c2nc(NC(=O)CS(=O)(=O)c3ccc(C)cc3)sc2C)cc1 +482430,Cc1ccc(Nc2c(Nc3ccc(C)cc3)nc3c(N)nnc(N)c3n2)cc1,371.17382,[M-H]-,20.0,val,Cc1ccc(Nc2nc3c(N)nnc(N)c3nc2Nc2ccc(C)cc2)cc1 +482431,Cc1ccc(Nc2c(Nc3ccc(C)cc3)nc3c(N)nnc(N)c3n2)cc1,371.17382,[M-H]-,20.0,val,Cc1ccc(Nc2nc3c(N)nnc(N)c3nc2Nc2ccc(C)cc2)cc1 +482432,Cc1ccc(Nc2c(Nc3ccc(C)cc3)nc3c(N)nnc(N)c3n2)cc1,371.17382,[M-H]-,60.0,val,Cc1ccc(Nc2nc3c(N)nnc(N)c3nc2Nc2ccc(C)cc2)cc1 +482433,Cc1ccc(Nc2c(Nc3ccc(C)cc3)nc3c(N)nnc(N)c3n2)cc1,371.17382,[M-H]-,20.0,val,Cc1ccc(Nc2nc3c(N)nnc(N)c3nc2Nc2ccc(C)cc2)cc1 +482434,Cc1ccc(Nc2c(Nc3ccc(C)cc3)nc3c(N)nnc(N)c3n2)cc1,371.17382,[M-H]-,60.0,val,Cc1ccc(Nc2nc3c(N)nnc(N)c3nc2Nc2ccc(C)cc2)cc1 +482435,Cc1ccc(Nc2c(Nc3ccc(C)cc3)nc3c(N)nnc(N)c3n2)cc1,373.18837,[M+H]+,20.0,val,Cc1ccc(Nc2nc3c(N)nnc(N)c3nc2Nc2ccc(C)cc2)cc1 +482436,Cc1ccc(Nc2c(Nc3ccc(C)cc3)nc3c(N)nnc(N)c3n2)cc1,373.18837,[M+H]+,20.0,val,Cc1ccc(Nc2nc3c(N)nnc(N)c3nc2Nc2ccc(C)cc2)cc1 +482437,Cc1ccc(Nc2c(Nc3ccc(C)cc3)nc3c(N)nnc(N)c3n2)cc1,373.18837,[M+H]+,60.0,val,Cc1ccc(Nc2nc3c(N)nnc(N)c3nc2Nc2ccc(C)cc2)cc1 +482438,Cc1ccc(Nc2c(Nc3ccc(C)cc3)nc3c(N)nnc(N)c3n2)cc1,373.18837,[M+H]+,20.0,val,Cc1ccc(Nc2nc3c(N)nnc(N)c3nc2Nc2ccc(C)cc2)cc1 +482439,Cc1ccc(Nc2c(Nc3ccc(C)cc3)nc3c(N)nnc(N)c3n2)cc1,373.18837,[M+H]+,60.0,val,Cc1ccc(Nc2nc3c(N)nnc(N)c3nc2Nc2ccc(C)cc2)cc1 +482440,Cc1ccc(Nc2c(Nc3ccc(C)cc3)nc3c(N)nnc(N)c3n2)cc1,373.18837,[M+H]+,20.0,val,Cc1ccc(Nc2nc3c(N)nnc(N)c3nc2Nc2ccc(C)cc2)cc1 +482441,CC(C)(O)CCc1c2oc(-c3ccc(O)cc3)c(O)c(=O)c2c(O)cc1O,355.11762,[M+H-H2O]+,20.0,val,CC(C)(O)CCc1c(O)cc(O)c2c(=O)c(O)c(-c3ccc(O)cc3)oc12 +482442,CC(C)(O)CCc1c2oc(-c3ccc(O)cc3)c(O)c(=O)c2c(O)cc1O,355.11762,[M+H-H2O]+,20.0,val,CC(C)(O)CCc1c(O)cc(O)c2c(=O)c(O)c(-c3ccc(O)cc3)oc12 +482443,CC(C)(O)CCc1c2oc(-c3ccc(O)cc3)c(O)c(=O)c2c(O)cc1O,355.11762,[M+H-H2O]+,60.0,val,CC(C)(O)CCc1c(O)cc(O)c2c(=O)c(O)c(-c3ccc(O)cc3)oc12 +482444,CC(C)(O)CCc1c2oc(-c3ccc(O)cc3)c(O)c(=O)c2c(O)cc1O,355.11762,[M+H-H2O]+,20.0,val,CC(C)(O)CCc1c(O)cc(O)c2c(=O)c(O)c(-c3ccc(O)cc3)oc12 +482445,CC(C)(O)CCc1c2oc(-c3ccc(O)cc3)c(O)c(=O)c2c(O)cc1O,355.11762,[M+H-H2O]+,45.0,val,CC(C)(O)CCc1c(O)cc(O)c2c(=O)c(O)c(-c3ccc(O)cc3)oc12 +482446,COc1c(OC)cc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)cc1,373.12818,[M+H]+,20.0,val,COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)cc1OC +482447,COc1c(OC)cc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)cc1,373.12818,[M+H]+,20.0,val,COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)cc1OC +482448,COc1c(OC)cc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)cc1,373.12818,[M+H]+,60.0,val,COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)cc1OC +482449,COc1c(OC)cc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)cc1,373.12818,[M+H]+,20.0,val,COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)cc1OC +482450,COc1c(OC)cc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)cc1,373.12818,[M+H]+,45.0,val,COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)cc1OC +482451,COc1c(OC)cc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)cc1,373.12818,[M+H]+,60.0,val,COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)cc1OC +482452,COc1c(OC)cc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)cc1,373.12818,[M+H]+,20.0,val,COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)cc1OC +482453,COc1c(OC)cc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)cc1,373.12818,[M+H]+,45.0,val,COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)cc1OC +482454,COc1c(OC)cc(-c2cc(=O)c3c(o2)c(OC)c(OC)cc3OC)cc1,372.12035,[M]+,20.0,val,COc1ccc(-c2cc(=O)c3c(OC)cc(OC)c(OC)c3o2)cc1OC +482455,COc1c(OC)cc(-c2cc(=O)c3c(o2)c(OC)c(OC)cc3OC)cc1,372.12035,[M]+,20.0,val,COc1ccc(-c2cc(=O)c3c(OC)cc(OC)c(OC)c3o2)cc1OC +482456,COc1c(OC)cc(-c2cc(=O)c3c(o2)c(OC)c(OC)cc3OC)cc1,372.12035,[M]+,60.0,val,COc1ccc(-c2cc(=O)c3c(OC)cc(OC)c(OC)c3o2)cc1OC +482457,COc1c(OC)cc(-c2cc(=O)c3c(o2)c(OC)c(OC)cc3OC)cc1,372.12035,[M]+,20.0,val,COc1ccc(-c2cc(=O)c3c(OC)cc(OC)c(OC)c3o2)cc1OC +482458,COc1c(OC)cc(-c2cc(=O)c3c(o2)c(OC)c(OC)cc3OC)cc1,372.12035,[M]+,60.0,val,COc1ccc(-c2cc(=O)c3c(OC)cc(OC)c(OC)c3o2)cc1OC +482459,COc1c(OC)cc(-c2cc(=O)c3c(o2)c(OC)c(OC)cc3OC)cc1,373.12818,[M+H]+,20.0,val,COc1ccc(-c2cc(=O)c3c(OC)cc(OC)c(OC)c3o2)cc1OC +482460,COc1c(OC)cc(-c2cc(=O)c3c(o2)c(OC)c(OC)cc3OC)cc1,373.12818,[M+H]+,20.0,val,COc1ccc(-c2cc(=O)c3c(OC)cc(OC)c(OC)c3o2)cc1OC +482461,COc1c(OC)cc(-c2cc(=O)c3c(o2)c(OC)c(OC)cc3OC)cc1,373.12818,[M+H]+,60.0,val,COc1ccc(-c2cc(=O)c3c(OC)cc(OC)c(OC)c3o2)cc1OC +482462,COc1c(OC)cc(-c2cc(=O)c3c(o2)c(OC)c(OC)cc3OC)cc1,373.12818,[M+H]+,20.0,val,COc1ccc(-c2cc(=O)c3c(OC)cc(OC)c(OC)c3o2)cc1OC +482463,COc1c(OC)cc(-c2cc(=O)c3c(o2)c(OC)c(OC)cc3OC)cc1,373.12818,[M+H]+,45.0,val,COc1ccc(-c2cc(=O)c3c(OC)cc(OC)c(OC)c3o2)cc1OC +482464,COc1c(OC)cc(-c2cc(=O)c3c(o2)c(OC)c(OC)cc3OC)cc1,373.12818,[M+H]+,60.0,val,COc1ccc(-c2cc(=O)c3c(OC)cc(OC)c(OC)c3o2)cc1OC +482465,COc1c(OC)cc(-c2cc(=O)c3c(o2)c(OC)c(OC)cc3OC)cc1,373.12818,[M+H]+,20.0,val,COc1ccc(-c2cc(=O)c3c(OC)cc(OC)c(OC)c3o2)cc1OC +482466,COc1c(OC)cc(-c2cc(=O)c3c(o2)c(OC)c(OC)cc3OC)cc1,373.12818,[M+H]+,45.0,val,COc1ccc(-c2cc(=O)c3c(OC)cc(OC)c(OC)c3o2)cc1OC +482467,COc1ccc(-c2cc(=O)c3c(o2)c(OC)c(OC)c(OC)c3OC)cc1,373.12818,[M+H]+,20.0,val,COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2)cc1 +482468,COc1ccc(-c2cc(=O)c3c(o2)c(OC)c(OC)c(OC)c3OC)cc1,373.12818,[M+H]+,20.0,val,COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2)cc1 +482469,COc1ccc(-c2cc(=O)c3c(o2)c(OC)c(OC)c(OC)c3OC)cc1,373.12818,[M+H]+,60.0,val,COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2)cc1 +482470,COc1ccc(-c2cc(=O)c3c(o2)c(OC)c(OC)c(OC)c3OC)cc1,373.12818,[M+H]+,20.0,val,COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2)cc1 +482471,COc1ccc(-c2cc(=O)c3c(o2)c(OC)c(OC)c(OC)c3OC)cc1,373.12818,[M+H]+,45.0,val,COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2)cc1 +482472,COc1ccc(-c2cc(=O)c3c(o2)c(OC)c(OC)c(OC)c3OC)cc1,373.12818,[M+H]+,60.0,val,COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2)cc1 +482473,COc1ccc(-c2cc(=O)c3c(o2)c(OC)c(OC)c(OC)c3OC)cc1,373.12818,[M+H]+,20.0,val,COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2)cc1 +482474,COc1ccc(-c2cc(=O)c3c(o2)c(OC)c(OC)c(OC)c3OC)cc1,373.12818,[M+H]+,45.0,val,COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2)cc1 +482475,COc1c(O)ccc(C(=O)C2(C)OC2(C)C(=O)c2cc(OC)c(O)cc2)c1,371.11363,[M-H]-,20.0,val,COc1cc(C(=O)C2(C)OC2(C)C(=O)c2ccc(O)c(OC)c2)ccc1O +482476,COc1c(O)ccc(C(=O)C2(C)OC2(C)C(=O)c2cc(OC)c(O)cc2)c1,371.11363,[M-H]-,20.0,val,COc1cc(C(=O)C2(C)OC2(C)C(=O)c2ccc(O)c(OC)c2)ccc1O +482477,COc1c(O)ccc(C(=O)C2(C)OC2(C)C(=O)c2cc(OC)c(O)cc2)c1,371.11363,[M-H]-,60.0,val,COc1cc(C(=O)C2(C)OC2(C)C(=O)c2ccc(O)c(OC)c2)ccc1O +482478,COc1c(O)ccc(C(=O)C2(C)OC2(C)C(=O)c2cc(OC)c(O)cc2)c1,371.11363,[M-H]-,30.0,val,COc1cc(C(=O)C2(C)OC2(C)C(=O)c2ccc(O)c(OC)c2)ccc1O +482479,COc1c(O)ccc(C(=O)C2(C)OC2(C)C(=O)c2cc(OC)c(O)cc2)c1,371.11363,[M-H]-,20.0,val,COc1cc(C(=O)C2(C)OC2(C)C(=O)c2ccc(O)c(OC)c2)ccc1O +482480,CCCCCC(O)c1c(O)cc2C(=O)c3c(C(=O)c2c1O)c(O)cc(O)c3,371.11363,[M-H]-,20.0,val,CCCCCC(O)c1c(O)cc2c(c1O)C(=O)c1c(O)cc(O)cc1C2=O +482481,CCCCCC(O)c1c(O)cc2C(=O)c3c(C(=O)c2c1O)c(O)cc(O)c3,371.11363,[M-H]-,20.0,val,CCCCCC(O)c1c(O)cc2c(c1O)C(=O)c1c(O)cc(O)cc1C2=O +482482,CCCCCC(O)c1c(O)cc2C(=O)c3c(C(=O)c2c1O)c(O)cc(O)c3,371.11363,[M-H]-,60.0,val,CCCCCC(O)c1c(O)cc2c(c1O)C(=O)c1c(O)cc(O)cc1C2=O +482483,CCCCCC(O)c1c(O)cc2C(=O)c3c(C(=O)c2c1O)c(O)cc(O)c3,371.11363,[M-H]-,30.0,val,CCCCCC(O)c1c(O)cc2c(c1O)C(=O)c1c(O)cc(O)cc1C2=O +482484,CCCCCC(O)c1c(O)cc2C(=O)c3c(C(=O)c2c1O)c(O)cc(O)c3,371.11363,[M-H]-,20.0,val,CCCCCC(O)c1c(O)cc2c(c1O)C(=O)c1c(O)cc(O)cc1C2=O +482485,CCCCCC(O)c1c(O)cc2C(=O)c3c(C(=O)c2c1O)c(O)cc(O)c3,373.12818,[M+H]+,20.0,val,CCCCCC(O)c1c(O)cc2c(c1O)C(=O)c1c(O)cc(O)cc1C2=O +482486,CCCCCC(O)c1c(O)cc2C(=O)c3c(C(=O)c2c1O)c(O)cc(O)c3,373.12818,[M+H]+,20.0,val,CCCCCC(O)c1c(O)cc2c(c1O)C(=O)c1c(O)cc(O)cc1C2=O +482487,CCCCCC(O)c1c(O)cc2C(=O)c3c(C(=O)c2c1O)c(O)cc(O)c3,373.12818,[M+H]+,60.0,val,CCCCCC(O)c1c(O)cc2c(c1O)C(=O)c1c(O)cc(O)cc1C2=O +482488,CCCCCC(O)c1c(O)cc2C(=O)c3c(C(=O)c2c1O)c(O)cc(O)c3,373.12818,[M+H]+,30.0,val,CCCCCC(O)c1c(O)cc2c(c1O)C(=O)c1c(O)cc(O)cc1C2=O +482489,CCCCCC(O)c1c(O)cc2C(=O)c3c(C(=O)c2c1O)c(O)cc(O)c3,373.12818,[M+H]+,20.0,val,CCCCCC(O)c1c(O)cc2c(c1O)C(=O)c1c(O)cc(O)cc1C2=O +482490,COc1c(O)ccc(C(=O)C2(C)OC2(C)C(=O)c2cc(OC)c(O)cc2)c1,373.12818,[M+H]+,20.0,val,COc1cc(C(=O)C2(C)OC2(C)C(=O)c2ccc(O)c(OC)c2)ccc1O +482491,COc1c(O)ccc(C(=O)C2(C)OC2(C)C(=O)c2cc(OC)c(O)cc2)c1,373.12818,[M+H]+,20.0,val,COc1cc(C(=O)C2(C)OC2(C)C(=O)c2ccc(O)c(OC)c2)ccc1O +482492,COc1c(O)ccc(C(=O)C2(C)OC2(C)C(=O)c2cc(OC)c(O)cc2)c1,373.12818,[M+H]+,60.0,val,COc1cc(C(=O)C2(C)OC2(C)C(=O)c2ccc(O)c(OC)c2)ccc1O +482493,COc1c(O)ccc(C(=O)C2(C)OC2(C)C(=O)c2cc(OC)c(O)cc2)c1,373.12818,[M+H]+,30.0,val,COc1cc(C(=O)C2(C)OC2(C)C(=O)c2ccc(O)c(OC)c2)ccc1O +482494,COc1c(O)ccc(C(=O)C2(C)OC2(C)C(=O)c2cc(OC)c(O)cc2)c1,373.12818,[M+H]+,20.0,val,COc1cc(C(=O)C2(C)OC2(C)C(=O)c2ccc(O)c(OC)c2)ccc1O +482495,COc1cc(OC)c2c(=O)c(OC)c(-c3ccc(OC)c(OC)c3)oc2c1,373.12818,[M+H]+,20.0,val,COc1cc(OC)c2c(=O)c(OC)c(-c3ccc(OC)c(OC)c3)oc2c1 +482496,COc1cc(OC)c2c(=O)c(OC)c(-c3ccc(OC)c(OC)c3)oc2c1,373.12818,[M+H]+,20.0,val,COc1cc(OC)c2c(=O)c(OC)c(-c3ccc(OC)c(OC)c3)oc2c1 +482497,COc1cc(OC)c2c(=O)c(OC)c(-c3ccc(OC)c(OC)c3)oc2c1,373.12818,[M+H]+,45.0,val,COc1cc(OC)c2c(=O)c(OC)c(-c3ccc(OC)c(OC)c3)oc2c1 +482498,COc1cc(OC)c2c(=O)c(OC)c(-c3ccc(OC)c(OC)c3)oc2c1,373.12818,[M+H]+,60.0,val,COc1cc(OC)c2c(=O)c(OC)c(-c3ccc(OC)c(OC)c3)oc2c1 +482499,COc1cc(OC)c2c(=O)c(OC)c(-c3ccc(OC)c(OC)c3)oc2c1,373.12818,[M+H]+,20.0,val,COc1cc(OC)c2c(=O)c(OC)c(-c3ccc(OC)c(OC)c3)oc2c1 +482500,COc1cc(OC)c2c(=O)c(OC)c(-c3ccc(OC)c(OC)c3)oc2c1,373.12818,[M+H]+,60.0,val,COc1cc(OC)c2c(=O)c(OC)c(-c3ccc(OC)c(OC)c3)oc2c1 +482501,COc1cc(OC)c2c(=O)c(OC)c(-c3ccc(OC)c(OC)c3)oc2c1,373.12818,[M+H]+,45.0,val,COc1cc(OC)c2c(=O)c(OC)c(-c3ccc(OC)c(OC)c3)oc2c1 +482502,COc1cc(OC)c2c(=O)c(OC)c(-c3ccc(OC)c(OC)c3)oc2c1,373.12818,[M+H]+,20.0,val,COc1cc(OC)c2c(=O)c(OC)c(-c3ccc(OC)c(OC)c3)oc2c1 +482503,COc1cc(OC)c2c(=O)cc(-c3cc(OC)c(OC)c(OC)c3)oc2c1,355.11762,[M+H-H2O]+,20.0,val,COc1cc(OC)c2c(=O)cc(-c3cc(OC)c(OC)c(OC)c3)oc2c1 +482504,COc1cc(OC)c2c(=O)cc(-c3cc(OC)c(OC)c(OC)c3)oc2c1,355.11762,[M+H-H2O]+,20.0,val,COc1cc(OC)c2c(=O)cc(-c3cc(OC)c(OC)c(OC)c3)oc2c1 +482505,COc1cc(OC)c2c(=O)cc(-c3cc(OC)c(OC)c(OC)c3)oc2c1,355.11762,[M+H-H2O]+,45.0,val,COc1cc(OC)c2c(=O)cc(-c3cc(OC)c(OC)c(OC)c3)oc2c1 +482506,COc1cc(OC)c2c(=O)cc(-c3cc(OC)c(OC)c(OC)c3)oc2c1,355.11762,[M+H-H2O]+,60.0,val,COc1cc(OC)c2c(=O)cc(-c3cc(OC)c(OC)c(OC)c3)oc2c1 +482507,COc1cc(OC)c2c(=O)cc(-c3cc(OC)c(OC)c(OC)c3)oc2c1,373.12818,[M+H]+,20.0,val,COc1cc(OC)c2c(=O)cc(-c3cc(OC)c(OC)c(OC)c3)oc2c1 +482508,COc1cc(OC)c2c(=O)cc(-c3cc(OC)c(OC)c(OC)c3)oc2c1,373.12818,[M+H]+,20.0,val,COc1cc(OC)c2c(=O)cc(-c3cc(OC)c(OC)c(OC)c3)oc2c1 +482509,COc1cc(OC)c2c(=O)cc(-c3cc(OC)c(OC)c(OC)c3)oc2c1,373.12818,[M+H]+,45.0,val,COc1cc(OC)c2c(=O)cc(-c3cc(OC)c(OC)c(OC)c3)oc2c1 +482510,COc1cc(OC)c2c(=O)cc(-c3cc(OC)c(OC)c(OC)c3)oc2c1,373.12818,[M+H]+,60.0,val,COc1cc(OC)c2c(=O)cc(-c3cc(OC)c(OC)c(OC)c3)oc2c1 +482511,COc1cc(OC)c2c(=O)cc(-c3cc(OC)c(OC)c(OC)c3)oc2c1,373.12818,[M+H]+,20.0,val,COc1cc(OC)c2c(=O)cc(-c3cc(OC)c(OC)c(OC)c3)oc2c1 +482512,COc1cc(OC)c2c(=O)cc(-c3cc(OC)c(OC)c(OC)c3)oc2c1,373.12818,[M+H]+,60.0,val,COc1cc(OC)c2c(=O)cc(-c3cc(OC)c(OC)c(OC)c3)oc2c1 +482513,COc1cc(OC)c2c(=O)cc(-c3cc(OC)c(OC)c(OC)c3)oc2c1,373.12818,[M+H]+,45.0,val,COc1cc(OC)c2c(=O)cc(-c3cc(OC)c(OC)c(OC)c3)oc2c1 +482514,COc1cc(OC)c2c(=O)cc(-c3cc(OC)c(OC)c(OC)c3)oc2c1,373.12818,[M+H]+,20.0,val,COc1cc(OC)c2c(=O)cc(-c3cc(OC)c(OC)c(OC)c3)oc2c1 +482515,CS(=O)(=O)N1CCN(C(=O)C2(c3cc(Br)ccc3)CC2)Cc2ccccc21,449.0529,[M+H]+,20.0,val,CS(=O)(=O)N1CCN(C(=O)C2(c3cccc(Br)c3)CC2)Cc2ccccc21 +482516,CS(=O)(=O)N1CCN(C(=O)C2(c3cc(Br)ccc3)CC2)Cc2ccccc21,449.0529,[M+H]+,20.0,val,CS(=O)(=O)N1CCN(C(=O)C2(c3cccc(Br)c3)CC2)Cc2ccccc21 +482517,CS(=O)(=O)N1CCN(C(=O)C2(c3cc(Br)ccc3)CC2)Cc2ccccc21,449.0529,[M+H]+,60.0,val,CS(=O)(=O)N1CCN(C(=O)C2(c3cccc(Br)c3)CC2)Cc2ccccc21 +482518,CS(=O)(=O)N1CCN(C(=O)C2(c3cc(Br)ccc3)CC2)Cc2ccccc21,449.0529,[M+H]+,30.0,val,CS(=O)(=O)N1CCN(C(=O)C2(c3cccc(Br)c3)CC2)Cc2ccccc21 +482519,CS(=O)(=O)N1CCN(C(=O)C2(c3cc(Br)ccc3)CC2)Cc2ccccc21,449.0529,[M+H]+,20.0,val,CS(=O)(=O)N1CCN(C(=O)C2(c3cccc(Br)c3)CC2)Cc2ccccc21 +482520,O=C(NC(=S)N1CCOCC1)c1ccc(OCCc2ccccc2)c(Br)c1,447.03835,[M-H]-,20.0,val,O=C(NC(=S)N1CCOCC1)c1ccc(OCCc2ccccc2)c(Br)c1 +482521,O=C(NC(=S)N1CCOCC1)c1ccc(OCCc2ccccc2)c(Br)c1,447.03835,[M-H]-,20.0,val,O=C(NC(=S)N1CCOCC1)c1ccc(OCCc2ccccc2)c(Br)c1 +482522,O=C(NC(=S)N1CCOCC1)c1ccc(OCCc2ccccc2)c(Br)c1,447.03835,[M-H]-,45.0,val,O=C(NC(=S)N1CCOCC1)c1ccc(OCCc2ccccc2)c(Br)c1 +482523,O=C(NC(=S)N1CCOCC1)c1ccc(OCCc2ccccc2)c(Br)c1,447.03835,[M-H]-,60.0,val,O=C(NC(=S)N1CCOCC1)c1ccc(OCCc2ccccc2)c(Br)c1 +482524,O=C(NC(=S)N1CCOCC1)c1ccc(OCCc2ccccc2)c(Br)c1,447.03835,[M-H]-,20.0,val,O=C(NC(=S)N1CCOCC1)c1ccc(OCCc2ccccc2)c(Br)c1 +482525,O=C(NC(=S)N1CCOCC1)c1ccc(OCCc2ccccc2)c(Br)c1,449.0529,[M+H]+,20.0,val,O=C(NC(=S)N1CCOCC1)c1ccc(OCCc2ccccc2)c(Br)c1 +482526,O=C(NC(=S)N1CCOCC1)c1ccc(OCCc2ccccc2)c(Br)c1,449.0529,[M+H]+,20.0,val,O=C(NC(=S)N1CCOCC1)c1ccc(OCCc2ccccc2)c(Br)c1 +482527,O=C(NC(=S)N1CCOCC1)c1ccc(OCCc2ccccc2)c(Br)c1,449.0529,[M+H]+,30.0,val,O=C(NC(=S)N1CCOCC1)c1ccc(OCCc2ccccc2)c(Br)c1 +482528,O=C(NC(=S)N1CCOCC1)c1ccc(OCCc2ccccc2)c(Br)c1,449.0529,[M+H]+,60.0,val,O=C(NC(=S)N1CCOCC1)c1ccc(OCCc2ccccc2)c(Br)c1 +482529,O=C(NC(=S)N1CCOCC1)c1ccc(OCCc2ccccc2)c(Br)c1,449.0529,[M+H]+,20.0,val,O=C(NC(=S)N1CCOCC1)c1ccc(OCCc2ccccc2)c(Br)c1 +482530,O=C(NCC1(c2ccccc2)CCOCC1)C(O)c1cc(Cl)cc(Cl)c1,392.08257,[M-H]-,20.0,val,O=C(NCC1(c2ccccc2)CCOCC1)C(O)c1cc(Cl)cc(Cl)c1 +482531,O=C(NCC1(c2ccccc2)CCOCC1)C(O)c1cc(Cl)cc(Cl)c1,392.08257,[M-H]-,20.0,val,O=C(NCC1(c2ccccc2)CCOCC1)C(O)c1cc(Cl)cc(Cl)c1 +482532,O=C(NCC1(c2ccccc2)CCOCC1)C(O)c1cc(Cl)cc(Cl)c1,392.08257,[M-H]-,60.0,val,O=C(NCC1(c2ccccc2)CCOCC1)C(O)c1cc(Cl)cc(Cl)c1 +482533,O=C(NCC1(c2ccccc2)CCOCC1)C(O)c1cc(Cl)cc(Cl)c1,392.08257,[M-H]-,30.0,val,O=C(NCC1(c2ccccc2)CCOCC1)C(O)c1cc(Cl)cc(Cl)c1 +482534,O=C(NCC1(c2ccccc2)CCOCC1)C(O)c1cc(Cl)cc(Cl)c1,392.08257,[M-H]-,20.0,val,O=C(NCC1(c2ccccc2)CCOCC1)C(O)c1cc(Cl)cc(Cl)c1 +482535,O=C(NCC1(c2ccccc2)CCOCC1)C(O)c1cc(Cl)cc(Cl)c1,392.08257,[M-H]-,60.0,val,O=C(NCC1(c2ccccc2)CCOCC1)C(O)c1cc(Cl)cc(Cl)c1 +482536,O=C(NCC1(c2ccccc2)CCOCC1)C(O)c1cc(Cl)cc(Cl)c1,392.08257,[M-H]-,30.0,val,O=C(NCC1(c2ccccc2)CCOCC1)C(O)c1cc(Cl)cc(Cl)c1 +482537,O=C(NCC1(c2ccccc2)CCOCC1)C(O)c1cc(Cl)cc(Cl)c1,392.08257,[M-H]-,20.0,val,O=C(NCC1(c2ccccc2)CCOCC1)C(O)c1cc(Cl)cc(Cl)c1 +482538,O=C(NCC1(c2ccccc2)CCOCC1)C(O)c1cc(Cl)cc(Cl)c1,428.05925,[M+Cl]-,20.0,val,O=C(NCC1(c2ccccc2)CCOCC1)C(O)c1cc(Cl)cc(Cl)c1 +482539,O=C(NCC1(c2ccccc2)CCOCC1)C(O)c1cc(Cl)cc(Cl)c1,428.05925,[M+Cl]-,20.0,val,O=C(NCC1(c2ccccc2)CCOCC1)C(O)c1cc(Cl)cc(Cl)c1 +482540,O=C(NCC1(c2ccccc2)CCOCC1)C(O)c1cc(Cl)cc(Cl)c1,428.05925,[M+Cl]-,60.0,val,O=C(NCC1(c2ccccc2)CCOCC1)C(O)c1cc(Cl)cc(Cl)c1 +482541,O=C(NCC1(c2ccccc2)CCOCC1)C(O)c1cc(Cl)cc(Cl)c1,428.05925,[M+Cl]-,15.0,val,O=C(NCC1(c2ccccc2)CCOCC1)C(O)c1cc(Cl)cc(Cl)c1 +482542,O=C(NCC1(c2ccccc2)CCOCC1)C(O)c1cc(Cl)cc(Cl)c1,428.05925,[M+Cl]-,20.0,val,O=C(NCC1(c2ccccc2)CCOCC1)C(O)c1cc(Cl)cc(Cl)c1 +482543,O=C(NCC1(c2ccccc2)CCOCC1)C(O)c1cc(Cl)cc(Cl)c1,438.08805,[M+FA]-,20.0,val,O=C(NCC1(c2ccccc2)CCOCC1)C(O)c1cc(Cl)cc(Cl)c1 +482544,O=C(NCC1(c2ccccc2)CCOCC1)C(O)c1cc(Cl)cc(Cl)c1,438.08805,[M+FA]-,20.0,val,O=C(NCC1(c2ccccc2)CCOCC1)C(O)c1cc(Cl)cc(Cl)c1 +482545,O=C(NCC1(c2ccccc2)CCOCC1)C(O)c1cc(Cl)cc(Cl)c1,438.08805,[M+FA]-,60.0,val,O=C(NCC1(c2ccccc2)CCOCC1)C(O)c1cc(Cl)cc(Cl)c1 +482546,O=C(NCC1(c2ccccc2)CCOCC1)C(O)c1cc(Cl)cc(Cl)c1,438.08805,[M+FA]-,15.0,val,O=C(NCC1(c2ccccc2)CCOCC1)C(O)c1cc(Cl)cc(Cl)c1 +482547,O=C(NCC1(c2ccccc2)CCOCC1)C(O)c1cc(Cl)cc(Cl)c1,438.08805,[M+FA]-,20.0,val,O=C(NCC1(c2ccccc2)CCOCC1)C(O)c1cc(Cl)cc(Cl)c1 +482548,Cc1c(CN2CCOCC2)cc(C)c(OC(=O)c2c(Cl)cc(Cl)cc2)c1,394.09713,[M+H]+,20.0,val,Cc1cc(OC(=O)c2ccc(Cl)cc2Cl)c(C)cc1CN1CCOCC1 +482549,Cc1c(CN2CCOCC2)cc(C)c(OC(=O)c2c(Cl)cc(Cl)cc2)c1,394.09713,[M+H]+,20.0,val,Cc1cc(OC(=O)c2ccc(Cl)cc2Cl)c(C)cc1CN1CCOCC1 +482550,Cc1c(CN2CCOCC2)cc(C)c(OC(=O)c2c(Cl)cc(Cl)cc2)c1,394.09713,[M+H]+,60.0,val,Cc1cc(OC(=O)c2ccc(Cl)cc2Cl)c(C)cc1CN1CCOCC1 +482551,Cc1c(CN2CCOCC2)cc(C)c(OC(=O)c2c(Cl)cc(Cl)cc2)c1,394.09713,[M+H]+,15.0,val,Cc1cc(OC(=O)c2ccc(Cl)cc2Cl)c(C)cc1CN1CCOCC1 +482552,Cc1c(CN2CCOCC2)cc(C)c(OC(=O)c2c(Cl)cc(Cl)cc2)c1,394.09713,[M+H]+,20.0,val,Cc1cc(OC(=O)c2ccc(Cl)cc2Cl)c(C)cc1CN1CCOCC1 +482553,Cc1c(CN2CCOCC2)cc(C)c(OC(=O)c2c(Cl)cc(Cl)cc2)c1,394.09713,[M+H]+,60.0,val,Cc1cc(OC(=O)c2ccc(Cl)cc2Cl)c(C)cc1CN1CCOCC1 +482554,Cc1c(CN2CCOCC2)cc(C)c(OC(=O)c2c(Cl)cc(Cl)cc2)c1,394.09713,[M+H]+,20.0,val,Cc1cc(OC(=O)c2ccc(Cl)cc2Cl)c(C)cc1CN1CCOCC1 +482555,O=C(NCCn1nc(-c2cnccn2)cc1C1CC1)NCc1ccc(Cl)cc1,395.13926,[M-H]-,20.0,val,O=C(NCCn1nc(-c2cnccn2)cc1C1CC1)NCc1ccc(Cl)cc1 +482556,O=C(NCCn1nc(-c2cnccn2)cc1C1CC1)NCc1ccc(Cl)cc1,395.13926,[M-H]-,20.0,val,O=C(NCCn1nc(-c2cnccn2)cc1C1CC1)NCc1ccc(Cl)cc1 +482557,O=C(NCCn1nc(-c2cnccn2)cc1C1CC1)NCc1ccc(Cl)cc1,395.13926,[M-H]-,60.0,val,O=C(NCCn1nc(-c2cnccn2)cc1C1CC1)NCc1ccc(Cl)cc1 +482558,O=C(NCCn1nc(-c2cnccn2)cc1C1CC1)NCc1ccc(Cl)cc1,395.13926,[M-H]-,15.0,val,O=C(NCCn1nc(-c2cnccn2)cc1C1CC1)NCc1ccc(Cl)cc1 +482559,O=C(NCCn1nc(-c2cnccn2)cc1C1CC1)NCc1ccc(Cl)cc1,395.13926,[M-H]-,20.0,val,O=C(NCCn1nc(-c2cnccn2)cc1C1CC1)NCc1ccc(Cl)cc1 +482560,O=C(NCCn1nc(-c2cnccn2)cc1C1CC1)NCc1ccc(Cl)cc1,431.11594,[M+Cl]-,20.0,val,O=C(NCCn1nc(-c2cnccn2)cc1C1CC1)NCc1ccc(Cl)cc1 +482561,O=C(NCCn1nc(-c2cnccn2)cc1C1CC1)NCc1ccc(Cl)cc1,431.11594,[M+Cl]-,15.0,val,O=C(NCCn1nc(-c2cnccn2)cc1C1CC1)NCc1ccc(Cl)cc1 +482562,O=C(NCCn1nc(-c2cnccn2)cc1C1CC1)NCc1ccc(Cl)cc1,441.14474,[M+FA]-,20.0,val,O=C(NCCn1nc(-c2cnccn2)cc1C1CC1)NCc1ccc(Cl)cc1 +482563,O=C(NCCn1nc(-c2cnccn2)cc1C1CC1)NCc1ccc(Cl)cc1,441.14474,[M+FA]-,20.0,val,O=C(NCCn1nc(-c2cnccn2)cc1C1CC1)NCc1ccc(Cl)cc1 +482564,O=C(NCCn1nc(-c2cnccn2)cc1C1CC1)NCc1ccc(Cl)cc1,441.14474,[M+FA]-,60.0,val,O=C(NCCn1nc(-c2cnccn2)cc1C1CC1)NCc1ccc(Cl)cc1 +482565,O=C(NCCn1nc(-c2cnccn2)cc1C1CC1)NCc1ccc(Cl)cc1,441.14474,[M+FA]-,15.0,val,O=C(NCCn1nc(-c2cnccn2)cc1C1CC1)NCc1ccc(Cl)cc1 +482566,O=C(NCCn1nc(-c2cnccn2)cc1C1CC1)NCc1ccc(Cl)cc1,441.14474,[M+FA]-,20.0,val,O=C(NCCn1nc(-c2cnccn2)cc1C1CC1)NCc1ccc(Cl)cc1 +482567,O=C(NCCn1nc(-c2cnccn2)cc1C1CC1)NCc1ccc(Cl)cc1,441.14474,[M+FA]-,60.0,val,O=C(NCCn1nc(-c2cnccn2)cc1C1CC1)NCc1ccc(Cl)cc1 +482568,O=C(NCCn1nc(-c2cnccn2)cc1C1CC1)NCc1ccc(Cl)cc1,441.14474,[M+FA]-,15.0,val,O=C(NCCn1nc(-c2cnccn2)cc1C1CC1)NCc1ccc(Cl)cc1 +482569,O=C(NCCn1nc(-c2cnccn2)cc1C1CC1)NCc1ccc(Cl)cc1,441.14474,[M+FA]-,20.0,val,O=C(NCCn1nc(-c2cnccn2)cc1C1CC1)NCc1ccc(Cl)cc1 +482570,O=C(NCCn1nc(-c2cnccn2)cc1C1CC1)NCc1ccc(Cl)cc1,397.15381,[M+H]+,20.0,val,O=C(NCCn1nc(-c2cnccn2)cc1C1CC1)NCc1ccc(Cl)cc1 +482571,O=C(NCCn1nc(-c2cnccn2)cc1C1CC1)NCc1ccc(Cl)cc1,397.15381,[M+H]+,20.0,val,O=C(NCCn1nc(-c2cnccn2)cc1C1CC1)NCc1ccc(Cl)cc1 +482572,O=C(NCCn1nc(-c2cnccn2)cc1C1CC1)NCc1ccc(Cl)cc1,397.15381,[M+H]+,60.0,val,O=C(NCCn1nc(-c2cnccn2)cc1C1CC1)NCc1ccc(Cl)cc1 +482573,O=C(NCCn1nc(-c2cnccn2)cc1C1CC1)NCc1ccc(Cl)cc1,397.15381,[M+H]+,15.0,val,O=C(NCCn1nc(-c2cnccn2)cc1C1CC1)NCc1ccc(Cl)cc1 +482574,O=C(NCCn1nc(-c2cnccn2)cc1C1CC1)NCc1ccc(Cl)cc1,397.15381,[M+H]+,20.0,val,O=C(NCCn1nc(-c2cnccn2)cc1C1CC1)NCc1ccc(Cl)cc1 +482575,O=C(COc1ccccc1)NCC1CC(=O)N(Cc2ccc(F)cc2)C1,355.14634,[M-H]-,20.0,val,O=C(COc1ccccc1)NCC1CC(=O)N(Cc2ccc(F)cc2)C1 +482576,O=C(COc1ccccc1)NCC1CC(=O)N(Cc2ccc(F)cc2)C1,355.14634,[M-H]-,20.0,val,O=C(COc1ccccc1)NCC1CC(=O)N(Cc2ccc(F)cc2)C1 +482577,O=C(COc1ccccc1)NCC1CC(=O)N(Cc2ccc(F)cc2)C1,355.14634,[M-H]-,60.0,val,O=C(COc1ccccc1)NCC1CC(=O)N(Cc2ccc(F)cc2)C1 +482578,O=C(COc1ccccc1)NCC1CC(=O)N(Cc2ccc(F)cc2)C1,355.14634,[M-H]-,30.0,val,O=C(COc1ccccc1)NCC1CC(=O)N(Cc2ccc(F)cc2)C1 +482579,O=C(COc1ccccc1)NCC1CC(=O)N(Cc2ccc(F)cc2)C1,355.14634,[M-H]-,20.0,val,O=C(COc1ccccc1)NCC1CC(=O)N(Cc2ccc(F)cc2)C1 +482580,O=C(COc1ccccc1)NCC1CC(=O)N(Cc2ccc(F)cc2)C1,401.15182,[M+FA]-,20.0,val,O=C(COc1ccccc1)NCC1CC(=O)N(Cc2ccc(F)cc2)C1 +482581,O=C(COc1ccccc1)NCC1CC(=O)N(Cc2ccc(F)cc2)C1,401.15182,[M+FA]-,20.0,val,O=C(COc1ccccc1)NCC1CC(=O)N(Cc2ccc(F)cc2)C1 +482582,O=C(COc1ccccc1)NCC1CC(=O)N(Cc2ccc(F)cc2)C1,401.15182,[M+FA]-,60.0,val,O=C(COc1ccccc1)NCC1CC(=O)N(Cc2ccc(F)cc2)C1 +482583,O=C(COc1ccccc1)NCC1CC(=O)N(Cc2ccc(F)cc2)C1,401.15182,[M+FA]-,15.0,val,O=C(COc1ccccc1)NCC1CC(=O)N(Cc2ccc(F)cc2)C1 +482584,O=C(COc1ccccc1)NCC1CC(=O)N(Cc2ccc(F)cc2)C1,401.15182,[M+FA]-,20.0,val,O=C(COc1ccccc1)NCC1CC(=O)N(Cc2ccc(F)cc2)C1 +482585,O=C(COc1ccccc1)NCC1CC(=O)N(Cc2ccc(F)cc2)C1,401.15182,[M+FA]-,15.0,val,O=C(COc1ccccc1)NCC1CC(=O)N(Cc2ccc(F)cc2)C1 +482586,O=C(COc1ccccc1)NCC1CC(=O)N(Cc2ccc(F)cc2)C1,401.15182,[M+FA]-,60.0,val,O=C(COc1ccccc1)NCC1CC(=O)N(Cc2ccc(F)cc2)C1 +482587,O=C(COc1ccccc1)NCC1CC(=O)N(Cc2ccc(F)cc2)C1,401.15182,[M+FA]-,20.0,val,O=C(COc1ccccc1)NCC1CC(=O)N(Cc2ccc(F)cc2)C1 +482588,Cc1ccc(OCC(=O)NCC2CC(=O)N(c3ccc(F)cc3)C2)cc1,355.14634,[M-H]-,20.0,val,Cc1ccc(OCC(=O)NCC2CC(=O)N(c3ccc(F)cc3)C2)cc1 +482589,Cc1ccc(OCC(=O)NCC2CC(=O)N(c3ccc(F)cc3)C2)cc1,355.14634,[M-H]-,20.0,val,Cc1ccc(OCC(=O)NCC2CC(=O)N(c3ccc(F)cc3)C2)cc1 +482590,Cc1ccc(OCC(=O)NCC2CC(=O)N(c3ccc(F)cc3)C2)cc1,355.14634,[M-H]-,60.0,val,Cc1ccc(OCC(=O)NCC2CC(=O)N(c3ccc(F)cc3)C2)cc1 +482591,Cc1ccc(OCC(=O)NCC2CC(=O)N(c3ccc(F)cc3)C2)cc1,355.14634,[M-H]-,30.0,val,Cc1ccc(OCC(=O)NCC2CC(=O)N(c3ccc(F)cc3)C2)cc1 +482592,Cc1ccc(OCC(=O)NCC2CC(=O)N(c3ccc(F)cc3)C2)cc1,355.14634,[M-H]-,20.0,val,Cc1ccc(OCC(=O)NCC2CC(=O)N(c3ccc(F)cc3)C2)cc1 +482593,Cc1ccc(OCC(=O)NCC2CC(=O)N(c3ccc(F)cc3)C2)cc1,401.15182,[M+FA]-,20.0,val,Cc1ccc(OCC(=O)NCC2CC(=O)N(c3ccc(F)cc3)C2)cc1 +482594,Cc1ccc(OCC(=O)NCC2CC(=O)N(c3ccc(F)cc3)C2)cc1,401.15182,[M+FA]-,20.0,val,Cc1ccc(OCC(=O)NCC2CC(=O)N(c3ccc(F)cc3)C2)cc1 +482595,Cc1ccc(OCC(=O)NCC2CC(=O)N(c3ccc(F)cc3)C2)cc1,401.15182,[M+FA]-,60.0,val,Cc1ccc(OCC(=O)NCC2CC(=O)N(c3ccc(F)cc3)C2)cc1 +482596,Cc1ccc(OCC(=O)NCC2CC(=O)N(c3ccc(F)cc3)C2)cc1,401.15182,[M+FA]-,15.0,val,Cc1ccc(OCC(=O)NCC2CC(=O)N(c3ccc(F)cc3)C2)cc1 +482597,Cc1ccc(OCC(=O)NCC2CC(=O)N(c3ccc(F)cc3)C2)cc1,401.15182,[M+FA]-,20.0,val,Cc1ccc(OCC(=O)NCC2CC(=O)N(c3ccc(F)cc3)C2)cc1 +482598,Cc1ccc(OCC(=O)NCC2CC(=O)N(c3ccc(F)cc3)C2)cc1,401.15182,[M+FA]-,20.0,val,Cc1ccc(OCC(=O)NCC2CC(=O)N(c3ccc(F)cc3)C2)cc1 +482599,Cc1ccc(OCC(=O)NCC2CC(=O)N(c3ccc(F)cc3)C2)cc1,401.15182,[M+FA]-,15.0,val,Cc1ccc(OCC(=O)NCC2CC(=O)N(c3ccc(F)cc3)C2)cc1 +482600,Cc1ccc(OCC(=O)NCC2CC(=O)N(c3ccc(F)cc3)C2)cc1,401.15182,[M+FA]-,60.0,val,Cc1ccc(OCC(=O)NCC2CC(=O)N(c3ccc(F)cc3)C2)cc1 +482601,Cc1ccc(OCC(=O)NCC2CC(=O)N(c3ccc(F)cc3)C2)cc1,357.1609,[M+H]+,20.0,val,Cc1ccc(OCC(=O)NCC2CC(=O)N(c3ccc(F)cc3)C2)cc1 +482602,Cc1ccc(OCC(=O)NCC2CC(=O)N(c3ccc(F)cc3)C2)cc1,357.1609,[M+H]+,20.0,val,Cc1ccc(OCC(=O)NCC2CC(=O)N(c3ccc(F)cc3)C2)cc1 +482603,Cc1ccc(OCC(=O)NCC2CC(=O)N(c3ccc(F)cc3)C2)cc1,357.1609,[M+H]+,60.0,val,Cc1ccc(OCC(=O)NCC2CC(=O)N(c3ccc(F)cc3)C2)cc1 +482604,Cc1ccc(OCC(=O)NCC2CC(=O)N(c3ccc(F)cc3)C2)cc1,357.1609,[M+H]+,30.0,val,Cc1ccc(OCC(=O)NCC2CC(=O)N(c3ccc(F)cc3)C2)cc1 +482605,Cc1ccc(OCC(=O)NCC2CC(=O)N(c3ccc(F)cc3)C2)cc1,357.1609,[M+H]+,20.0,val,Cc1ccc(OCC(=O)NCC2CC(=O)N(c3ccc(F)cc3)C2)cc1 +482606,Cc1ccc(OCC(=O)NCC2CC(=O)N(c3ccc(F)cc3)C2)cc1,357.1609,[M+H]+,60.0,val,Cc1ccc(OCC(=O)NCC2CC(=O)N(c3ccc(F)cc3)C2)cc1 +482607,Cc1ccc(OCC(=O)NCC2CC(=O)N(c3ccc(F)cc3)C2)cc1,357.1609,[M+H]+,30.0,val,Cc1ccc(OCC(=O)NCC2CC(=O)N(c3ccc(F)cc3)C2)cc1 +482608,Cc1ccc(OCC(=O)NCC2CC(=O)N(c3ccc(F)cc3)C2)cc1,357.1609,[M+H]+,20.0,val,Cc1ccc(OCC(=O)NCC2CC(=O)N(c3ccc(F)cc3)C2)cc1 +482609,COc1ccccc1C(=O)NCC1CC(=O)N(Cc2ccc(F)cc2)C1,357.1609,[M+H]+,20.0,val,COc1ccccc1C(=O)NCC1CC(=O)N(Cc2ccc(F)cc2)C1 +482610,COc1ccccc1C(=O)NCC1CC(=O)N(Cc2ccc(F)cc2)C1,357.1609,[M+H]+,20.0,val,COc1ccccc1C(=O)NCC1CC(=O)N(Cc2ccc(F)cc2)C1 +482611,COc1ccccc1C(=O)NCC1CC(=O)N(Cc2ccc(F)cc2)C1,357.1609,[M+H]+,60.0,val,COc1ccccc1C(=O)NCC1CC(=O)N(Cc2ccc(F)cc2)C1 +482612,COc1ccccc1C(=O)NCC1CC(=O)N(Cc2ccc(F)cc2)C1,357.1609,[M+H]+,30.0,val,COc1ccccc1C(=O)NCC1CC(=O)N(Cc2ccc(F)cc2)C1 +482613,COc1ccccc1C(=O)NCC1CC(=O)N(Cc2ccc(F)cc2)C1,357.1609,[M+H]+,20.0,val,COc1ccccc1C(=O)NCC1CC(=O)N(Cc2ccc(F)cc2)C1 +482614,COc1ccccc1C(=O)NCC1CC(=O)N(Cc2ccc(F)cc2)C1,357.1609,[M+H]+,60.0,val,COc1ccccc1C(=O)NCC1CC(=O)N(Cc2ccc(F)cc2)C1 +482615,COc1ccccc1C(=O)NCC1CC(=O)N(Cc2ccc(F)cc2)C1,357.1609,[M+H]+,30.0,val,COc1ccccc1C(=O)NCC1CC(=O)N(Cc2ccc(F)cc2)C1 +482616,COc1ccccc1C(=O)NCC1CC(=O)N(Cc2ccc(F)cc2)C1,357.1609,[M+H]+,20.0,val,COc1ccccc1C(=O)NCC1CC(=O)N(Cc2ccc(F)cc2)C1 +482617,O=C(COc1ccccc1)NCC1CC(=O)N(Cc2ccc(F)cc2)C1,357.1609,[M+H]+,20.0,val,O=C(COc1ccccc1)NCC1CC(=O)N(Cc2ccc(F)cc2)C1 +482618,O=C(COc1ccccc1)NCC1CC(=O)N(Cc2ccc(F)cc2)C1,357.1609,[M+H]+,20.0,val,O=C(COc1ccccc1)NCC1CC(=O)N(Cc2ccc(F)cc2)C1 +482619,O=C(COc1ccccc1)NCC1CC(=O)N(Cc2ccc(F)cc2)C1,357.1609,[M+H]+,60.0,val,O=C(COc1ccccc1)NCC1CC(=O)N(Cc2ccc(F)cc2)C1 +482620,O=C(COc1ccccc1)NCC1CC(=O)N(Cc2ccc(F)cc2)C1,357.1609,[M+H]+,30.0,val,O=C(COc1ccccc1)NCC1CC(=O)N(Cc2ccc(F)cc2)C1 +482621,O=C(COc1ccccc1)NCC1CC(=O)N(Cc2ccc(F)cc2)C1,357.1609,[M+H]+,20.0,val,O=C(COc1ccccc1)NCC1CC(=O)N(Cc2ccc(F)cc2)C1 +482622,O=C(COc1ccccc1)NCC1CC(=O)N(Cc2ccc(F)cc2)C1,357.1609,[M+H]+,20.0,val,O=C(COc1ccccc1)NCC1CC(=O)N(Cc2ccc(F)cc2)C1 +482623,O=C(COc1ccccc1)NCC1CC(=O)N(Cc2ccc(F)cc2)C1,357.1609,[M+H]+,60.0,val,O=C(COc1ccccc1)NCC1CC(=O)N(Cc2ccc(F)cc2)C1 +482624,O=C(COc1ccccc1)NCC1CC(=O)N(Cc2ccc(F)cc2)C1,357.1609,[M+H]+,30.0,val,O=C(COc1ccccc1)NCC1CC(=O)N(Cc2ccc(F)cc2)C1 +482625,COc1cc(OC)cc(C(=O)NCC2CC(=O)N(c3ccc(F)cc3)C2)c1,371.14126,[M-H]-,20.0,val,COc1cc(OC)cc(C(=O)NCC2CC(=O)N(c3ccc(F)cc3)C2)c1 +482626,COc1cc(OC)cc(C(=O)NCC2CC(=O)N(c3ccc(F)cc3)C2)c1,371.14126,[M-H]-,20.0,val,COc1cc(OC)cc(C(=O)NCC2CC(=O)N(c3ccc(F)cc3)C2)c1 +482627,COc1cc(OC)cc(C(=O)NCC2CC(=O)N(c3ccc(F)cc3)C2)c1,371.14126,[M-H]-,45.0,val,COc1cc(OC)cc(C(=O)NCC2CC(=O)N(c3ccc(F)cc3)C2)c1 +482628,COc1cc(OC)cc(C(=O)NCC2CC(=O)N(c3ccc(F)cc3)C2)c1,371.14126,[M-H]-,60.0,val,COc1cc(OC)cc(C(=O)NCC2CC(=O)N(c3ccc(F)cc3)C2)c1 +482629,COc1cc(OC)cc(C(=O)NCC2CC(=O)N(c3ccc(F)cc3)C2)c1,371.14126,[M-H]-,20.0,val,COc1cc(OC)cc(C(=O)NCC2CC(=O)N(c3ccc(F)cc3)C2)c1 +482630,COc1cc(OC)cc(C(=O)NCC2CC(=O)N(c3ccc(F)cc3)C2)c1,371.14126,[M-H]-,20.0,val,COc1cc(OC)cc(C(=O)NCC2CC(=O)N(c3ccc(F)cc3)C2)c1 +482631,COc1cc(OC)cc(C(=O)NCC2CC(=O)N(c3ccc(F)cc3)C2)c1,371.14126,[M-H]-,45.0,val,COc1cc(OC)cc(C(=O)NCC2CC(=O)N(c3ccc(F)cc3)C2)c1 +482632,COc1cc(OC)cc(C(=O)NCC2CC(=O)N(c3ccc(F)cc3)C2)c1,371.14126,[M-H]-,60.0,val,COc1cc(OC)cc(C(=O)NCC2CC(=O)N(c3ccc(F)cc3)C2)c1 +482633,COc1cc(OC)cc(C(=O)NCC2CC(=O)N(c3ccc(F)cc3)C2)c1,407.11794,[M+Cl]-,20.0,val,COc1cc(OC)cc(C(=O)NCC2CC(=O)N(c3ccc(F)cc3)C2)c1 +482634,COc1cc(OC)cc(C(=O)NCC2CC(=O)N(c3ccc(F)cc3)C2)c1,407.11794,[M+Cl]-,15.0,val,COc1cc(OC)cc(C(=O)NCC2CC(=O)N(c3ccc(F)cc3)C2)c1 +482635,COc1cc(OC)cc(C(=O)NCC2CC(=O)N(c3ccc(F)cc3)C2)c1,407.11794,[M+Cl]-,20.0,val,COc1cc(OC)cc(C(=O)NCC2CC(=O)N(c3ccc(F)cc3)C2)c1 +482636,COc1cc(OC)cc(C(=O)NCC2CC(=O)N(c3ccc(F)cc3)C2)c1,407.11794,[M+Cl]-,15.0,val,COc1cc(OC)cc(C(=O)NCC2CC(=O)N(c3ccc(F)cc3)C2)c1 +482637,COc1cc(OC)cc(C(=O)NCC2CC(=O)N(c3ccc(F)cc3)C2)c1,407.11794,[M+Cl]-,20.0,val,COc1cc(OC)cc(C(=O)NCC2CC(=O)N(c3ccc(F)cc3)C2)c1 +482638,COc1cc(OC)cc(C(=O)NCC2CC(=O)N(c3ccc(F)cc3)C2)c1,417.14674,[M+FA]-,20.0,val,COc1cc(OC)cc(C(=O)NCC2CC(=O)N(c3ccc(F)cc3)C2)c1 +482639,COc1cc(OC)cc(C(=O)NCC2CC(=O)N(c3ccc(F)cc3)C2)c1,417.14674,[M+FA]-,20.0,val,COc1cc(OC)cc(C(=O)NCC2CC(=O)N(c3ccc(F)cc3)C2)c1 +482640,COc1cc(OC)cc(C(=O)NCC2CC(=O)N(c3ccc(F)cc3)C2)c1,417.14674,[M+FA]-,60.0,val,COc1cc(OC)cc(C(=O)NCC2CC(=O)N(c3ccc(F)cc3)C2)c1 +482641,COc1cc(OC)cc(C(=O)NCC2CC(=O)N(c3ccc(F)cc3)C2)c1,417.14674,[M+FA]-,15.0,val,COc1cc(OC)cc(C(=O)NCC2CC(=O)N(c3ccc(F)cc3)C2)c1 +482642,COc1cc(OC)cc(C(=O)NCC2CC(=O)N(c3ccc(F)cc3)C2)c1,417.14674,[M+FA]-,20.0,val,COc1cc(OC)cc(C(=O)NCC2CC(=O)N(c3ccc(F)cc3)C2)c1 +482643,COc1cc(OC)cc(C(=O)NCC2CC(=O)N(c3ccc(F)cc3)C2)c1,417.14674,[M+FA]-,15.0,val,COc1cc(OC)cc(C(=O)NCC2CC(=O)N(c3ccc(F)cc3)C2)c1 +482644,COc1cc(OC)cc(C(=O)NCC2CC(=O)N(c3ccc(F)cc3)C2)c1,417.14674,[M+FA]-,20.0,val,COc1cc(OC)cc(C(=O)NCC2CC(=O)N(c3ccc(F)cc3)C2)c1 +482645,COc1cc(OC)cc(C(=O)NCC2CC(=O)N(c3ccc(F)cc3)C2)c1,417.14674,[M+FA]-,60.0,val,COc1cc(OC)cc(C(=O)NCC2CC(=O)N(c3ccc(F)cc3)C2)c1 +482646,O=C(COc1ccc(F)cc1)NCC(=O)N1CCOC(c2ccccc2)C1,371.14126,[M-H]-,20.0,val,O=C(COc1ccc(F)cc1)NCC(=O)N1CCOC(c2ccccc2)C1 +482647,O=C(COc1ccc(F)cc1)NCC(=O)N1CCOC(c2ccccc2)C1,371.14126,[M-H]-,20.0,val,O=C(COc1ccc(F)cc1)NCC(=O)N1CCOC(c2ccccc2)C1 +482648,O=C(COc1ccc(F)cc1)NCC(=O)N1CCOC(c2ccccc2)C1,371.14126,[M-H]-,60.0,val,O=C(COc1ccc(F)cc1)NCC(=O)N1CCOC(c2ccccc2)C1 +482649,O=C(COc1ccc(F)cc1)NCC(=O)N1CCOC(c2ccccc2)C1,371.14126,[M-H]-,30.0,val,O=C(COc1ccc(F)cc1)NCC(=O)N1CCOC(c2ccccc2)C1 +482650,O=C(COc1ccc(F)cc1)NCC(=O)N1CCOC(c2ccccc2)C1,371.14126,[M-H]-,20.0,val,O=C(COc1ccc(F)cc1)NCC(=O)N1CCOC(c2ccccc2)C1 +482651,O=C(COc1ccc(F)cc1)NCC(=O)N1CCOC(c2ccccc2)C1,417.14674,[M+FA]-,20.0,val,O=C(COc1ccc(F)cc1)NCC(=O)N1CCOC(c2ccccc2)C1 +482652,O=C(COc1ccc(F)cc1)NCC(=O)N1CCOC(c2ccccc2)C1,417.14674,[M+FA]-,20.0,val,O=C(COc1ccc(F)cc1)NCC(=O)N1CCOC(c2ccccc2)C1 +482653,O=C(COc1ccc(F)cc1)NCC(=O)N1CCOC(c2ccccc2)C1,417.14674,[M+FA]-,60.0,val,O=C(COc1ccc(F)cc1)NCC(=O)N1CCOC(c2ccccc2)C1 +482654,O=C(COc1ccc(F)cc1)NCC(=O)N1CCOC(c2ccccc2)C1,417.14674,[M+FA]-,15.0,val,O=C(COc1ccc(F)cc1)NCC(=O)N1CCOC(c2ccccc2)C1 +482655,O=C(COc1ccc(F)cc1)NCC(=O)N1CCOC(c2ccccc2)C1,417.14674,[M+FA]-,20.0,val,O=C(COc1ccc(F)cc1)NCC(=O)N1CCOC(c2ccccc2)C1 +482656,COC(=O)C1CC(Oc2ccccc2F)CN1C(=O)Nc1cccc(C)c1,417.14674,[M+FA]-,20.0,val,COC(=O)C1CC(Oc2ccccc2F)CN1C(=O)Nc1cccc(C)c1 +482657,COC(=O)C1CC(Oc2ccccc2F)CN1C(=O)Nc1cccc(C)c1,417.14674,[M+FA]-,20.0,val,COC(=O)C1CC(Oc2ccccc2F)CN1C(=O)Nc1cccc(C)c1 +482658,COC(=O)C1CC(Oc2ccccc2F)CN1C(=O)Nc1cccc(C)c1,417.14674,[M+FA]-,60.0,val,COC(=O)C1CC(Oc2ccccc2F)CN1C(=O)Nc1cccc(C)c1 +482659,COC(=O)C1CC(Oc2ccccc2F)CN1C(=O)Nc1cccc(C)c1,417.14674,[M+FA]-,15.0,val,COC(=O)C1CC(Oc2ccccc2F)CN1C(=O)Nc1cccc(C)c1 +482660,COC(=O)C1CC(Oc2ccccc2F)CN1C(=O)Nc1cccc(C)c1,417.14674,[M+FA]-,20.0,val,COC(=O)C1CC(Oc2ccccc2F)CN1C(=O)Nc1cccc(C)c1 +482661,COC(=O)C1CC(Oc2ccccc2F)CN1C(=O)Nc1cccc(C)c1,373.15581,[M+H]+,20.0,val,COC(=O)C1CC(Oc2ccccc2F)CN1C(=O)Nc1cccc(C)c1 +482662,COC(=O)C1CC(Oc2ccccc2F)CN1C(=O)Nc1cccc(C)c1,373.15581,[M+H]+,20.0,val,COC(=O)C1CC(Oc2ccccc2F)CN1C(=O)Nc1cccc(C)c1 +482663,COC(=O)C1CC(Oc2ccccc2F)CN1C(=O)Nc1cccc(C)c1,373.15581,[M+H]+,60.0,val,COC(=O)C1CC(Oc2ccccc2F)CN1C(=O)Nc1cccc(C)c1 +482664,COC(=O)C1CC(Oc2ccccc2F)CN1C(=O)Nc1cccc(C)c1,373.15581,[M+H]+,15.0,val,COC(=O)C1CC(Oc2ccccc2F)CN1C(=O)Nc1cccc(C)c1 +482665,COC(=O)C1CC(Oc2ccccc2F)CN1C(=O)Nc1cccc(C)c1,373.15581,[M+H]+,20.0,val,COC(=O)C1CC(Oc2ccccc2F)CN1C(=O)Nc1cccc(C)c1 +482666,COc1cc(OC)cc(C(=O)NCC2CC(=O)N(c3ccc(F)cc3)C2)c1,373.15581,[M+H]+,20.0,val,COc1cc(OC)cc(C(=O)NCC2CC(=O)N(c3ccc(F)cc3)C2)c1 +482667,COc1cc(OC)cc(C(=O)NCC2CC(=O)N(c3ccc(F)cc3)C2)c1,373.15581,[M+H]+,20.0,val,COc1cc(OC)cc(C(=O)NCC2CC(=O)N(c3ccc(F)cc3)C2)c1 +482668,COc1cc(OC)cc(C(=O)NCC2CC(=O)N(c3ccc(F)cc3)C2)c1,373.15581,[M+H]+,60.0,val,COc1cc(OC)cc(C(=O)NCC2CC(=O)N(c3ccc(F)cc3)C2)c1 +482669,COc1cc(OC)cc(C(=O)NCC2CC(=O)N(c3ccc(F)cc3)C2)c1,373.15581,[M+H]+,30.0,val,COc1cc(OC)cc(C(=O)NCC2CC(=O)N(c3ccc(F)cc3)C2)c1 +482670,COc1cc(OC)cc(C(=O)NCC2CC(=O)N(c3ccc(F)cc3)C2)c1,373.15581,[M+H]+,20.0,val,COc1cc(OC)cc(C(=O)NCC2CC(=O)N(c3ccc(F)cc3)C2)c1 +482671,COc1cc(OC)cc(C(=O)NCC2CC(=O)N(c3ccc(F)cc3)C2)c1,373.15581,[M+H]+,30.0,val,COc1cc(OC)cc(C(=O)NCC2CC(=O)N(c3ccc(F)cc3)C2)c1 +482672,COc1cc(OC)cc(C(=O)NCC2CC(=O)N(c3ccc(F)cc3)C2)c1,373.15581,[M+H]+,60.0,val,COc1cc(OC)cc(C(=O)NCC2CC(=O)N(c3ccc(F)cc3)C2)c1 +482673,COc1cc(OC)cc(C(=O)NCC2CC(=O)N(c3ccc(F)cc3)C2)c1,373.15581,[M+H]+,20.0,val,COc1cc(OC)cc(C(=O)NCC2CC(=O)N(c3ccc(F)cc3)C2)c1 +482674,O=C(COc1ccc(F)cc1)NCC(=O)N1CCOC(c2ccccc2)C1,373.15581,[M+H]+,20.0,val,O=C(COc1ccc(F)cc1)NCC(=O)N1CCOC(c2ccccc2)C1 +482675,O=C(COc1ccc(F)cc1)NCC(=O)N1CCOC(c2ccccc2)C1,373.15581,[M+H]+,20.0,val,O=C(COc1ccc(F)cc1)NCC(=O)N1CCOC(c2ccccc2)C1 +482676,O=C(COc1ccc(F)cc1)NCC(=O)N1CCOC(c2ccccc2)C1,373.15581,[M+H]+,60.0,val,O=C(COc1ccc(F)cc1)NCC(=O)N1CCOC(c2ccccc2)C1 +482677,O=C(COc1ccc(F)cc1)NCC(=O)N1CCOC(c2ccccc2)C1,373.15581,[M+H]+,30.0,val,O=C(COc1ccc(F)cc1)NCC(=O)N1CCOC(c2ccccc2)C1 +482678,O=C(COc1ccc(F)cc1)NCC(=O)N1CCOC(c2ccccc2)C1,373.15581,[M+H]+,20.0,val,O=C(COc1ccc(F)cc1)NCC(=O)N1CCOC(c2ccccc2)C1 +482679,O=C(COc1ccc(F)cc1)NCC(=O)N1CCOC(c2ccccc2)C1,373.15581,[M+H]+,20.0,val,O=C(COc1ccc(F)cc1)NCC(=O)N1CCOC(c2ccccc2)C1 +482680,O=C(COc1ccc(F)cc1)NCC(=O)N1CCOC(c2ccccc2)C1,373.15581,[M+H]+,30.0,val,O=C(COc1ccc(F)cc1)NCC(=O)N1CCOC(c2ccccc2)C1 +482681,O=C(COc1ccc(F)cc1)NCC(=O)N1CCOC(c2ccccc2)C1,373.15581,[M+H]+,60.0,val,O=C(COc1ccc(F)cc1)NCC(=O)N1CCOC(c2ccccc2)C1 +482682,CC(C)(C(=O)Nc1ccc(CC2NC(=O)NC2=O)cc1)c1ccccc1,350.15102,[M-H]-,20.0,val,CC(C)(C(=O)Nc1ccc(CC2NC(=O)NC2=O)cc1)c1ccccc1 +482683,CC(C)(C(=O)Nc1ccc(CC2NC(=O)NC2=O)cc1)c1ccccc1,350.15102,[M-H]-,20.0,val,CC(C)(C(=O)Nc1ccc(CC2NC(=O)NC2=O)cc1)c1ccccc1 +482684,CC(C)(C(=O)Nc1ccc(CC2NC(=O)NC2=O)cc1)c1ccccc1,350.15102,[M-H]-,60.0,val,CC(C)(C(=O)Nc1ccc(CC2NC(=O)NC2=O)cc1)c1ccccc1 +482685,CC(C)(C(=O)Nc1ccc(CC2NC(=O)NC2=O)cc1)c1ccccc1,350.15102,[M-H]-,20.0,val,CC(C)(C(=O)Nc1ccc(CC2NC(=O)NC2=O)cc1)c1ccccc1 +482686,CC(C)(C(=O)Nc1ccc(CC2NC(=O)NC2=O)cc1)c1ccccc1,350.15102,[M-H]-,45.0,val,CC(C)(C(=O)Nc1ccc(CC2NC(=O)NC2=O)cc1)c1ccccc1 +482687,Cn1c(=O)oc2c1cc(CNC(=O)NC[C@H]1C[C@@H]1c1ccccc1)cc2,386.12769,[M+Cl]-,20.0,val,Cn1c(=O)oc2ccc(CNC(=O)NC[C@H]3C[C@@H]3c3ccccc3)cc21 +482688,Cn1c(=O)oc2c1cc(CNC(=O)NC[C@H]1C[C@@H]1c1ccccc1)cc2,386.12769,[M+Cl]-,60.0,val,Cn1c(=O)oc2ccc(CNC(=O)NC[C@H]3C[C@@H]3c3ccccc3)cc21 +482689,Cn1c(=O)oc2c1cc(CNC(=O)NC[C@H]1C[C@@H]1c1ccccc1)cc2,386.12769,[M+Cl]-,15.0,val,Cn1c(=O)oc2ccc(CNC(=O)NC[C@H]3C[C@@H]3c3ccccc3)cc21 +482690,Cn1c(=O)oc2c1cc(CNC(=O)NC[C@H]1C[C@@H]1c1ccccc1)cc2,396.15649,[M+FA]-,20.0,val,Cn1c(=O)oc2ccc(CNC(=O)NC[C@H]3C[C@@H]3c3ccccc3)cc21 +482691,Cn1c(=O)oc2c1cc(CNC(=O)NC[C@H]1C[C@@H]1c1ccccc1)cc2,396.15649,[M+FA]-,20.0,val,Cn1c(=O)oc2ccc(CNC(=O)NC[C@H]3C[C@@H]3c3ccccc3)cc21 +482692,Cn1c(=O)oc2c1cc(CNC(=O)NC[C@H]1C[C@@H]1c1ccccc1)cc2,396.15649,[M+FA]-,60.0,val,Cn1c(=O)oc2ccc(CNC(=O)NC[C@H]3C[C@@H]3c3ccccc3)cc21 +482693,Cn1c(=O)oc2c1cc(CNC(=O)NC[C@H]1C[C@@H]1c1ccccc1)cc2,396.15649,[M+FA]-,15.0,val,Cn1c(=O)oc2ccc(CNC(=O)NC[C@H]3C[C@@H]3c3ccccc3)cc21 +482694,Cn1c(=O)oc2c1cc(CNC(=O)NC[C@H]1C[C@@H]1c1ccccc1)cc2,396.15649,[M+FA]-,20.0,val,Cn1c(=O)oc2ccc(CNC(=O)NC[C@H]3C[C@@H]3c3ccccc3)cc21 +482695,Cn1c(=O)oc2c1cc(CNC(=O)NC[C@H]1C[C@@H]1c1ccccc1)cc2,396.15649,[M+FA]-,60.0,val,Cn1c(=O)oc2ccc(CNC(=O)NC[C@H]3C[C@@H]3c3ccccc3)cc21 +482696,Cn1c(=O)oc2c1cc(CNC(=O)NC[C@H]1C[C@@H]1c1ccccc1)cc2,396.15649,[M+FA]-,15.0,val,Cn1c(=O)oc2ccc(CNC(=O)NC[C@H]3C[C@@H]3c3ccccc3)cc21 +482697,Cn1c(=O)oc2c1cc(CNC(=O)NC[C@H]1C[C@@H]1c1ccccc1)cc2,396.15649,[M+FA]-,20.0,val,Cn1c(=O)oc2ccc(CNC(=O)NC[C@H]3C[C@@H]3c3ccccc3)cc21 +482698,O=C1CCCN1CCC1CN(C(=O)c2cc(=O)[nH]cc2)c2ccccc21,350.15102,[M-H]-,20.0,val,O=C1CCCN1CCC1CN(C(=O)c2cc[nH]c(=O)c2)c2ccccc21 +482699,O=C1CCCN1CCC1CN(C(=O)c2cc(=O)[nH]cc2)c2ccccc21,350.15102,[M-H]-,20.0,val,O=C1CCCN1CCC1CN(C(=O)c2cc[nH]c(=O)c2)c2ccccc21 +482700,O=C1CCCN1CCC1CN(C(=O)c2cc(=O)[nH]cc2)c2ccccc21,350.15102,[M-H]-,60.0,val,O=C1CCCN1CCC1CN(C(=O)c2cc[nH]c(=O)c2)c2ccccc21 +482701,O=C1CCCN1CCC1CN(C(=O)c2cc(=O)[nH]cc2)c2ccccc21,350.15102,[M-H]-,20.0,val,O=C1CCCN1CCC1CN(C(=O)c2cc[nH]c(=O)c2)c2ccccc21 +482702,O=C1CCCN1CCC1CN(C(=O)c2cc(=O)[nH]cc2)c2ccccc21,350.15102,[M-H]-,60.0,val,O=C1CCCN1CCC1CN(C(=O)c2cc[nH]c(=O)c2)c2ccccc21 +482703,O=C1CCCN1CCC1CN(C(=O)c2cc(=O)[nH]cc2)c2ccccc21,350.15102,[M-H]-,20.0,val,O=C1CCCN1CCC1CN(C(=O)c2cc[nH]c(=O)c2)c2ccccc21 +482704,O=C1CCCN1CCC1CN(C(=O)c2cc(=O)[nH]cc2)c2ccccc21,396.15649,[M+FA]-,15.0,val,O=C1CCCN1CCC1CN(C(=O)c2cc[nH]c(=O)c2)c2ccccc21 +482705,O=C1CCCN1CCC1CN(C(=O)c2cc(=O)[nH]cc2)c2ccccc21,396.15649,[M+FA]-,15.0,val,O=C1CCCN1CCC1CN(C(=O)c2cc[nH]c(=O)c2)c2ccccc21 +482706,O=C1CCCN1CCC1CN(C(=O)c2cc(=O)[nH]cc2)c2ccccc21,396.15649,[M+FA]-,60.0,val,O=C1CCCN1CCC1CN(C(=O)c2cc[nH]c(=O)c2)c2ccccc21 +482707,O=C1CCCN1CCC1CN(C(=O)c2cc(=O)[nH]cc2)c2ccccc21,396.15649,[M+FA]-,20.0,val,O=C1CCCN1CCC1CN(C(=O)c2cc[nH]c(=O)c2)c2ccccc21 +482708,O=C1CCCN1CCC1CN(C(=O)c2cc(=O)[nH]cc2)c2ccccc21,396.15649,[M+FA]-,15.0,val,O=C1CCCN1CCC1CN(C(=O)c2cc[nH]c(=O)c2)c2ccccc21 +482709,Cc1nc2c(ccc(NC(=O)N3CCOC(Cc4ccccc4)C3)c2)o1,350.15102,[M-H]-,30.0,val,Cc1nc2cc(NC(=O)N3CCOC(Cc4ccccc4)C3)ccc2o1 +482710,Cc1nc2c(ccc(NC(=O)N3CCOC(Cc4ccccc4)C3)c2)o1,350.15102,[M-H]-,30.0,val,Cc1nc2cc(NC(=O)N3CCOC(Cc4ccccc4)C3)ccc2o1 +482711,Cc1nc2c(ccc(NC(=O)N3CCOC(Cc4ccccc4)C3)c2)o1,350.15102,[M-H]-,20.0,val,Cc1nc2cc(NC(=O)N3CCOC(Cc4ccccc4)C3)ccc2o1 +482712,Cc1nc2c(ccc(NC(=O)N3CCOC(Cc4ccccc4)C3)c2)o1,350.15102,[M-H]-,60.0,val,Cc1nc2cc(NC(=O)N3CCOC(Cc4ccccc4)C3)ccc2o1 +482713,Cc1nc2c(ccc(NC(=O)N3CCOC(Cc4ccccc4)C3)c2)o1,350.15102,[M-H]-,30.0,val,Cc1nc2cc(NC(=O)N3CCOC(Cc4ccccc4)C3)ccc2o1 +482714,Cc1nc2c(ccc(NC(=O)N3CCOC(Cc4ccccc4)C3)c2)o1,396.15649,[M+FA]-,20.0,val,Cc1nc2cc(NC(=O)N3CCOC(Cc4ccccc4)C3)ccc2o1 +482715,Cc1nc2c(ccc(NC(=O)N3CCOC(Cc4ccccc4)C3)c2)o1,396.15649,[M+FA]-,20.0,val,Cc1nc2cc(NC(=O)N3CCOC(Cc4ccccc4)C3)ccc2o1 +482716,Cc1nc2c(ccc(NC(=O)N3CCOC(Cc4ccccc4)C3)c2)o1,396.15649,[M+FA]-,60.0,val,Cc1nc2cc(NC(=O)N3CCOC(Cc4ccccc4)C3)ccc2o1 +482717,Cc1nc2c(ccc(NC(=O)N3CCOC(Cc4ccccc4)C3)c2)o1,396.15649,[M+FA]-,15.0,val,Cc1nc2cc(NC(=O)N3CCOC(Cc4ccccc4)C3)ccc2o1 +482718,Cc1nc2c(ccc(NC(=O)N3CCOC(Cc4ccccc4)C3)c2)o1,396.15649,[M+FA]-,20.0,val,Cc1nc2cc(NC(=O)N3CCOC(Cc4ccccc4)C3)ccc2o1 +482719,Cn1c(=O)oc2c1cc(CNC(=O)NC[C@H]1C[C@@H]1c1ccccc1)cc2,352.16557,[M+H]+,20.0,val,Cn1c(=O)oc2ccc(CNC(=O)NC[C@H]3C[C@@H]3c3ccccc3)cc21 +482720,Cn1c(=O)oc2c1cc(CNC(=O)NC[C@H]1C[C@@H]1c1ccccc1)cc2,352.16557,[M+H]+,20.0,val,Cn1c(=O)oc2ccc(CNC(=O)NC[C@H]3C[C@@H]3c3ccccc3)cc21 +482721,Cn1c(=O)oc2c1cc(CNC(=O)NC[C@H]1C[C@@H]1c1ccccc1)cc2,352.16557,[M+H]+,60.0,val,Cn1c(=O)oc2ccc(CNC(=O)NC[C@H]3C[C@@H]3c3ccccc3)cc21 +482722,Cn1c(=O)oc2c1cc(CNC(=O)NC[C@H]1C[C@@H]1c1ccccc1)cc2,352.16557,[M+H]+,15.0,val,Cn1c(=O)oc2ccc(CNC(=O)NC[C@H]3C[C@@H]3c3ccccc3)cc21 +482723,Cn1c(=O)oc2c1cc(CNC(=O)NC[C@H]1C[C@@H]1c1ccccc1)cc2,352.16557,[M+H]+,20.0,val,Cn1c(=O)oc2ccc(CNC(=O)NC[C@H]3C[C@@H]3c3ccccc3)cc21 +482724,COc1cccc(CN(C)C(=O)c2c3c(C)noc3nc(C3CC3)c2)c1,352.16557,[M+H]+,30.0,val,COc1cccc(CN(C)C(=O)c2cc(C3CC3)nc3onc(C)c23)c1 +482725,COc1cccc(CN(C)C(=O)c2c3c(C)noc3nc(C3CC3)c2)c1,352.16557,[M+H]+,30.0,val,COc1cccc(CN(C)C(=O)c2cc(C3CC3)nc3onc(C)c23)c1 +482726,COc1cccc(CN(C)C(=O)c2c3c(C)noc3nc(C3CC3)c2)c1,352.16557,[M+H]+,20.0,val,COc1cccc(CN(C)C(=O)c2cc(C3CC3)nc3onc(C)c23)c1 +482727,COc1cccc(CN(C)C(=O)c2c3c(C)noc3nc(C3CC3)c2)c1,352.16557,[M+H]+,60.0,val,COc1cccc(CN(C)C(=O)c2cc(C3CC3)nc3onc(C)c23)c1 +482728,COc1cccc(CN(C)C(=O)c2c3c(C)noc3nc(C3CC3)c2)c1,352.16557,[M+H]+,30.0,val,COc1cccc(CN(C)C(=O)c2cc(C3CC3)nc3onc(C)c23)c1 +482729,COc1cccc(CN(C)C(=O)c2c3c(C)noc3nc(C3CC3)c2)c1,352.16557,[M+H]+,20.0,val,COc1cccc(CN(C)C(=O)c2cc(C3CC3)nc3onc(C)c23)c1 +482730,COc1cccc(CN(C)C(=O)c2c3c(C)noc3nc(C3CC3)c2)c1,352.16557,[M+H]+,60.0,val,COc1cccc(CN(C)C(=O)c2cc(C3CC3)nc3onc(C)c23)c1 +482731,COc1cccc(CN(C)C(=O)c2c3c(C)noc3nc(C3CC3)c2)c1,352.16557,[M+H]+,30.0,val,COc1cccc(CN(C)C(=O)c2cc(C3CC3)nc3onc(C)c23)c1 +482732,O=C1CCCN1CCC1CN(C(=O)c2cc(=O)[nH]cc2)c2ccccc21,352.16557,[M+H]+,20.0,val,O=C1CCCN1CCC1CN(C(=O)c2cc[nH]c(=O)c2)c2ccccc21 +482733,O=C1CCCN1CCC1CN(C(=O)c2cc(=O)[nH]cc2)c2ccccc21,352.16557,[M+H]+,20.0,val,O=C1CCCN1CCC1CN(C(=O)c2cc[nH]c(=O)c2)c2ccccc21 +482734,O=C1CCCN1CCC1CN(C(=O)c2cc(=O)[nH]cc2)c2ccccc21,352.16557,[M+H]+,60.0,val,O=C1CCCN1CCC1CN(C(=O)c2cc[nH]c(=O)c2)c2ccccc21 +482735,O=C1CCCN1CCC1CN(C(=O)c2cc(=O)[nH]cc2)c2ccccc21,352.16557,[M+H]+,15.0,val,O=C1CCCN1CCC1CN(C(=O)c2cc[nH]c(=O)c2)c2ccccc21 +482736,O=C1CCCN1CCC1CN(C(=O)c2cc(=O)[nH]cc2)c2ccccc21,352.16557,[M+H]+,20.0,val,O=C1CCCN1CCC1CN(C(=O)c2cc[nH]c(=O)c2)c2ccccc21 +482737,O=C1CCCN1CCC1CN(C(=O)c2cc(=O)[nH]cc2)c2ccccc21,352.16557,[M+H]+,45.0,val,O=C1CCCN1CCC1CN(C(=O)c2cc[nH]c(=O)c2)c2ccccc21 +482738,O=C1CCCN1CCC1CN(C(=O)c2cc(=O)[nH]cc2)c2ccccc21,352.16557,[M+H]+,60.0,val,O=C1CCCN1CCC1CN(C(=O)c2cc[nH]c(=O)c2)c2ccccc21 +482739,O=C1CCCN1CCC1CN(C(=O)c2cc(=O)[nH]cc2)c2ccccc21,352.16557,[M+H]+,20.0,val,O=C1CCCN1CCC1CN(C(=O)c2cc[nH]c(=O)c2)c2ccccc21 +482740,CC(C)(C(=O)Nc1ccc(CC2NC(=O)NC2=O)cc1)c1ccccc1,352.16557,[M+H]+,20.0,val,CC(C)(C(=O)Nc1ccc(CC2NC(=O)NC2=O)cc1)c1ccccc1 +482741,CC(C)(C(=O)Nc1ccc(CC2NC(=O)NC2=O)cc1)c1ccccc1,352.16557,[M+H]+,20.0,val,CC(C)(C(=O)Nc1ccc(CC2NC(=O)NC2=O)cc1)c1ccccc1 +482742,CC(C)(C(=O)Nc1ccc(CC2NC(=O)NC2=O)cc1)c1ccccc1,352.16557,[M+H]+,60.0,val,CC(C)(C(=O)Nc1ccc(CC2NC(=O)NC2=O)cc1)c1ccccc1 +482743,CC(C)(C(=O)Nc1ccc(CC2NC(=O)NC2=O)cc1)c1ccccc1,352.16557,[M+H]+,30.0,val,CC(C)(C(=O)Nc1ccc(CC2NC(=O)NC2=O)cc1)c1ccccc1 +482744,CC(C)(C(=O)Nc1ccc(CC2NC(=O)NC2=O)cc1)c1ccccc1,352.16557,[M+H]+,20.0,val,CC(C)(C(=O)Nc1ccc(CC2NC(=O)NC2=O)cc1)c1ccccc1 +482745,CC(C)(C(=O)Nc1ccc(CC2NC(=O)NC2=O)cc1)c1ccccc1,352.16557,[M+H]+,60.0,val,CC(C)(C(=O)Nc1ccc(CC2NC(=O)NC2=O)cc1)c1ccccc1 +482746,CC(C)(C(=O)Nc1ccc(CC2NC(=O)NC2=O)cc1)c1ccccc1,352.16557,[M+H]+,30.0,val,CC(C)(C(=O)Nc1ccc(CC2NC(=O)NC2=O)cc1)c1ccccc1 +482747,CC(C)(C(=O)Nc1ccc(CC2NC(=O)NC2=O)cc1)c1ccccc1,352.16557,[M+H]+,20.0,val,CC(C)(C(=O)Nc1ccc(CC2NC(=O)NC2=O)cc1)c1ccccc1 +482748,COc1ccc2cccc(CC(=O)N3CCCCC3c3nocn3)c2c1,352.16557,[M+H]+,20.0,val,COc1ccc2cccc(CC(=O)N3CCCCC3c3ncon3)c2c1 +482749,COc1ccc2cccc(CC(=O)N3CCCCC3c3nocn3)c2c1,352.16557,[M+H]+,20.0,val,COc1ccc2cccc(CC(=O)N3CCCCC3c3ncon3)c2c1 +482750,COc1ccc2cccc(CC(=O)N3CCCCC3c3nocn3)c2c1,352.16557,[M+H]+,60.0,val,COc1ccc2cccc(CC(=O)N3CCCCC3c3ncon3)c2c1 +482751,COc1ccc2cccc(CC(=O)N3CCCCC3c3nocn3)c2c1,352.16557,[M+H]+,30.0,val,COc1ccc2cccc(CC(=O)N3CCCCC3c3ncon3)c2c1 +482752,COc1ccc2cccc(CC(=O)N3CCCCC3c3nocn3)c2c1,352.16557,[M+H]+,20.0,val,COc1ccc2cccc(CC(=O)N3CCCCC3c3ncon3)c2c1 +482753,COc1ccc2cccc(CC(=O)N3CCCCC3c3nocn3)c2c1,352.16557,[M+H]+,60.0,val,COc1ccc2cccc(CC(=O)N3CCCCC3c3ncon3)c2c1 +482754,COc1ccc2cccc(CC(=O)N3CCCCC3c3nocn3)c2c1,352.16557,[M+H]+,30.0,val,COc1ccc2cccc(CC(=O)N3CCCCC3c3ncon3)c2c1 +482755,COc1ccc2cccc(CC(=O)N3CCCCC3c3nocn3)c2c1,352.16557,[M+H]+,20.0,val,COc1ccc2cccc(CC(=O)N3CCCCC3c3ncon3)c2c1 +482756,Cc1nc2c(ccc(NC(=O)N3CCOC(Cc4ccccc4)C3)c2)o1,352.16557,[M+H]+,20.0,val,Cc1nc2cc(NC(=O)N3CCOC(Cc4ccccc4)C3)ccc2o1 +482757,Cc1nc2c(ccc(NC(=O)N3CCOC(Cc4ccccc4)C3)c2)o1,352.16557,[M+H]+,20.0,val,Cc1nc2cc(NC(=O)N3CCOC(Cc4ccccc4)C3)ccc2o1 +482758,Cc1nc2c(ccc(NC(=O)N3CCOC(Cc4ccccc4)C3)c2)o1,352.16557,[M+H]+,30.0,val,Cc1nc2cc(NC(=O)N3CCOC(Cc4ccccc4)C3)ccc2o1 +482759,Cc1nc2c(ccc(NC(=O)N3CCOC(Cc4ccccc4)C3)c2)o1,352.16557,[M+H]+,60.0,val,Cc1nc2cc(NC(=O)N3CCOC(Cc4ccccc4)C3)ccc2o1 +482760,Cc1nc2c(ccc(NC(=O)N3CCOC(Cc4ccccc4)C3)c2)o1,352.16557,[M+H]+,15.0,val,Cc1nc2cc(NC(=O)N3CCOC(Cc4ccccc4)C3)ccc2o1 +482761,Cc1nc2c(ccc(NC(=O)N3CCOC(Cc4ccccc4)C3)c2)o1,352.16557,[M+H]+,20.0,val,Cc1nc2cc(NC(=O)N3CCOC(Cc4ccccc4)C3)ccc2o1 +482762,Cc1nc2c(ccc(NC(=O)N3CCOC(Cc4ccccc4)C3)c2)o1,352.16557,[M+H]+,60.0,val,Cc1nc2cc(NC(=O)N3CCOC(Cc4ccccc4)C3)ccc2o1 +482763,Cc1nc2c(ccc(NC(=O)N3CCOC(Cc4ccccc4)C3)c2)o1,352.16557,[M+H]+,20.0,val,Cc1nc2cc(NC(=O)N3CCOC(Cc4ccccc4)C3)ccc2o1 +482764,O=C1CC(N2CCN(c3ccc(O)cc3)CC2)C(=O)N1c1ccccc1,352.16557,[M+H]+,20.0,val,O=C1CC(N2CCN(c3ccc(O)cc3)CC2)C(=O)N1c1ccccc1 +482765,O=C1CC(N2CCN(c3ccc(O)cc3)CC2)C(=O)N1c1ccccc1,352.16557,[M+H]+,20.0,val,O=C1CC(N2CCN(c3ccc(O)cc3)CC2)C(=O)N1c1ccccc1 +482766,O=C1CC(N2CCN(c3ccc(O)cc3)CC2)C(=O)N1c1ccccc1,352.16557,[M+H]+,60.0,val,O=C1CC(N2CCN(c3ccc(O)cc3)CC2)C(=O)N1c1ccccc1 +482767,O=C1CC(N2CCN(c3ccc(O)cc3)CC2)C(=O)N1c1ccccc1,352.16557,[M+H]+,20.0,val,O=C1CC(N2CCN(c3ccc(O)cc3)CC2)C(=O)N1c1ccccc1 +482768,O=C1CC(N2CCN(c3ccc(O)cc3)CC2)C(=O)N1c1ccccc1,352.16557,[M+H]+,45.0,val,O=C1CC(N2CCN(c3ccc(O)cc3)CC2)C(=O)N1c1ccccc1 +482769,CC(COc1ccncc1)(COc1ccncc1)COc1ccncc1,352.16557,[M+H]+,30.0,val,CC(COc1ccncc1)(COc1ccncc1)COc1ccncc1 +482770,CC(COc1ccncc1)(COc1ccncc1)COc1ccncc1,352.16557,[M+H]+,30.0,val,CC(COc1ccncc1)(COc1ccncc1)COc1ccncc1 +482771,CC(COc1ccncc1)(COc1ccncc1)COc1ccncc1,352.16557,[M+H]+,20.0,val,CC(COc1ccncc1)(COc1ccncc1)COc1ccncc1 +482772,CC(COc1ccncc1)(COc1ccncc1)COc1ccncc1,352.16557,[M+H]+,60.0,val,CC(COc1ccncc1)(COc1ccncc1)COc1ccncc1 +482773,CC(COc1ccncc1)(COc1ccncc1)COc1ccncc1,352.16557,[M+H]+,30.0,val,CC(COc1ccncc1)(COc1ccncc1)COc1ccncc1 +482774,Cn1cnc2c1ccc(CCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)c2,350.15102,[M-H]-,20.0,val,Cn1cnc2cc(CCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)ccc21 +482775,Cn1cnc2c1ccc(CCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)c2,350.15102,[M-H]-,20.0,val,Cn1cnc2cc(CCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)ccc21 +482776,Cn1cnc2c1ccc(CCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)c2,350.15102,[M-H]-,60.0,val,Cn1cnc2cc(CCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)ccc21 +482777,Cn1cnc2c1ccc(CCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)c2,350.15102,[M-H]-,30.0,val,Cn1cnc2cc(CCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)ccc21 +482778,Cn1cnc2c1ccc(CCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)c2,350.15102,[M-H]-,20.0,val,Cn1cnc2cc(CCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)ccc21 +482779,Cn1cnc2c1ccc(CCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)c2,352.16557,[M+H]+,20.0,val,Cn1cnc2cc(CCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)ccc21 +482780,Cn1cnc2c1ccc(CCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)c2,352.16557,[M+H]+,20.0,val,Cn1cnc2cc(CCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)ccc21 +482781,Cn1cnc2c1ccc(CCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)c2,352.16557,[M+H]+,30.0,val,Cn1cnc2cc(CCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)ccc21 +482782,Cn1cnc2c1ccc(CCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)c2,352.16557,[M+H]+,60.0,val,Cn1cnc2cc(CCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)ccc21 +482783,Cn1cnc2c1ccc(CCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)c2,352.16557,[M+H]+,20.0,val,Cn1cnc2cc(CCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)ccc21 +482784,Cn1cnc2c1ccc(CCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)c2,352.16557,[M+H]+,45.0,val,Cn1cnc2cc(CCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)ccc21 +482785,Cn1cnc2c1ccc(CCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)c2,352.16557,[M+H]+,60.0,val,Cn1cnc2cc(CCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)ccc21 +482786,Cn1cnc2c1ccc(CCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)c2,352.16557,[M+H]+,20.0,val,Cn1cnc2cc(CCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)ccc21 +482787,COc1ccccc1C(=O)N1CCCC(COc2cc(C#N)ccn2)C1,352.16557,[M+H]+,20.0,val,COc1ccccc1C(=O)N1CCCC(COc2cc(C#N)ccn2)C1 +482788,COc1ccccc1C(=O)N1CCCC(COc2cc(C#N)ccn2)C1,352.16557,[M+H]+,20.0,val,COc1ccccc1C(=O)N1CCCC(COc2cc(C#N)ccn2)C1 +482789,COc1ccccc1C(=O)N1CCCC(COc2cc(C#N)ccn2)C1,352.16557,[M+H]+,60.0,val,COc1ccccc1C(=O)N1CCCC(COc2cc(C#N)ccn2)C1 +482790,COc1ccccc1C(=O)N1CCCC(COc2cc(C#N)ccn2)C1,352.16557,[M+H]+,30.0,val,COc1ccccc1C(=O)N1CCCC(COc2cc(C#N)ccn2)C1 +482791,COc1ccccc1C(=O)N1CCCC(COc2cc(C#N)ccn2)C1,352.16557,[M+H]+,20.0,val,COc1ccccc1C(=O)N1CCCC(COc2cc(C#N)ccn2)C1 +482792,COc1ccccc1C(=O)N1CCCC(COc2cc(C#N)ccn2)C1,352.16557,[M+H]+,60.0,val,COc1ccccc1C(=O)N1CCCC(COc2cc(C#N)ccn2)C1 +482793,COc1ccccc1C(=O)N1CCCC(COc2cc(C#N)ccn2)C1,352.16557,[M+H]+,30.0,val,COc1ccccc1C(=O)N1CCCC(COc2cc(C#N)ccn2)C1 +482794,COc1ccccc1C(=O)N1CCCC(COc2cc(C#N)ccn2)C1,352.16557,[M+H]+,20.0,val,COc1ccccc1C(=O)N1CCCC(COc2cc(C#N)ccn2)C1 +482795,CC(COc1ccncc1)(COc1ccncc1)COc1ccncc1,352.16557,[M+H]+,20.0,val,CC(COc1ccncc1)(COc1ccncc1)COc1ccncc1 +482796,CC(COc1ccncc1)(COc1ccncc1)COc1ccncc1,352.16557,[M+H]+,20.0,val,CC(COc1ccncc1)(COc1ccncc1)COc1ccncc1 +482797,CC(COc1ccncc1)(COc1ccncc1)COc1ccncc1,352.16557,[M+H]+,60.0,val,CC(COc1ccncc1)(COc1ccncc1)COc1ccncc1 +482798,CC(COc1ccncc1)(COc1ccncc1)COc1ccncc1,352.16557,[M+H]+,30.0,val,CC(COc1ccncc1)(COc1ccncc1)COc1ccncc1 +482799,CC(COc1ccncc1)(COc1ccncc1)COc1ccncc1,352.16557,[M+H]+,20.0,val,CC(COc1ccncc1)(COc1ccncc1)COc1ccncc1 +482800,CC(COc1ccncc1)(COc1ccncc1)COc1ccncc1,352.16557,[M+H]+,30.0,val,CC(COc1ccncc1)(COc1ccncc1)COc1ccncc1 +482801,CC(COc1ccncc1)(COc1ccncc1)COc1ccncc1,352.16557,[M+H]+,60.0,val,CC(COc1ccncc1)(COc1ccncc1)COc1ccncc1 +482802,CC(COc1ccncc1)(COc1ccncc1)COc1ccncc1,352.16557,[M+H]+,20.0,val,CC(COc1ccncc1)(COc1ccncc1)COc1ccncc1 +482803,O=C(c1c(-c2cc3ccccc3o2)[nH]nc1)N1CCOC2(CCCOC2)C1,366.14593,[M-H]-,20.0,val,O=C(c1cn[nH]c1-c1cc2ccccc2o1)N1CCOC2(CCCOC2)C1 +482804,O=C(c1c(-c2cc3ccccc3o2)[nH]nc1)N1CCOC2(CCCOC2)C1,366.14593,[M-H]-,20.0,val,O=C(c1cn[nH]c1-c1cc2ccccc2o1)N1CCOC2(CCCOC2)C1 +482805,O=C(c1c(-c2cc3ccccc3o2)[nH]nc1)N1CCOC2(CCCOC2)C1,366.14593,[M-H]-,60.0,val,O=C(c1cn[nH]c1-c1cc2ccccc2o1)N1CCOC2(CCCOC2)C1 +482806,O=C(c1c(-c2cc3ccccc3o2)[nH]nc1)N1CCOC2(CCCOC2)C1,366.14593,[M-H]-,20.0,val,O=C(c1cn[nH]c1-c1cc2ccccc2o1)N1CCOC2(CCCOC2)C1 +482807,O=C(c1c(-c2cc3ccccc3o2)[nH]nc1)N1CCOC2(CCCOC2)C1,366.14593,[M-H]-,60.0,val,O=C(c1cn[nH]c1-c1cc2ccccc2o1)N1CCOC2(CCCOC2)C1 +482808,O=C(c1c(-c2cc3ccccc3o2)[nH]nc1)N1CCOC2(CCCOC2)C1,368.16048,[M+H]+,20.0,val,O=C(c1cn[nH]c1-c1cc2ccccc2o1)N1CCOC2(CCCOC2)C1 +482809,O=C(c1c(-c2cc3ccccc3o2)[nH]nc1)N1CCOC2(CCCOC2)C1,368.16048,[M+H]+,20.0,val,O=C(c1cn[nH]c1-c1cc2ccccc2o1)N1CCOC2(CCCOC2)C1 +482810,O=C(c1c(-c2cc3ccccc3o2)[nH]nc1)N1CCOC2(CCCOC2)C1,368.16048,[M+H]+,60.0,val,O=C(c1cn[nH]c1-c1cc2ccccc2o1)N1CCOC2(CCCOC2)C1 +482811,O=C(c1c(-c2cc3ccccc3o2)[nH]nc1)N1CCOC2(CCCOC2)C1,368.16048,[M+H]+,30.0,val,O=C(c1cn[nH]c1-c1cc2ccccc2o1)N1CCOC2(CCCOC2)C1 +482812,O=C(c1c(-c2cc3ccccc3o2)[nH]nc1)N1CCOC2(CCCOC2)C1,368.16048,[M+H]+,20.0,val,O=C(c1cn[nH]c1-c1cc2ccccc2o1)N1CCOC2(CCCOC2)C1 +482813,O=C(c1c(-c2cc3ccccc3o2)[nH]nc1)N1CCOC2(CCCOC2)C1,368.16048,[M+H]+,60.0,val,O=C(c1cn[nH]c1-c1cc2ccccc2o1)N1CCOC2(CCCOC2)C1 +482814,O=C(c1c(-c2cc3ccccc3o2)[nH]nc1)N1CCOC2(CCCOC2)C1,368.16048,[M+H]+,30.0,val,O=C(c1cn[nH]c1-c1cc2ccccc2o1)N1CCOC2(CCCOC2)C1 +482815,O=C(c1c(-c2cc3ccccc3o2)[nH]nc1)N1CCOC2(CCCOC2)C1,368.16048,[M+H]+,20.0,val,O=C(c1cn[nH]c1-c1cc2ccccc2o1)N1CCOC2(CCCOC2)C1 +482816,CC(=O)Nc1ccc(N2C[C@]34C=CC(O3)C(C(=O)NC3CC3)C4C2=O)cc1,366.14593,[M-H]-,20.0,val,CC(=O)Nc1ccc(N2C[C@]34C=CC(O3)C(C(=O)NC3CC3)C4C2=O)cc1 +482817,CC(=O)Nc1ccc(N2C[C@]34C=CC(O3)C(C(=O)NC3CC3)C4C2=O)cc1,366.14593,[M-H]-,20.0,val,CC(=O)Nc1ccc(N2C[C@]34C=CC(O3)C(C(=O)NC3CC3)C4C2=O)cc1 +482818,CC(=O)Nc1ccc(N2C[C@]34C=CC(O3)C(C(=O)NC3CC3)C4C2=O)cc1,366.14593,[M-H]-,60.0,val,CC(=O)Nc1ccc(N2C[C@]34C=CC(O3)C(C(=O)NC3CC3)C4C2=O)cc1 +482819,CC(=O)Nc1ccc(N2C[C@]34C=CC(O3)C(C(=O)NC3CC3)C4C2=O)cc1,366.14593,[M-H]-,15.0,val,CC(=O)Nc1ccc(N2C[C@]34C=CC(O3)C(C(=O)NC3CC3)C4C2=O)cc1 +482820,CC(=O)Nc1ccc(N2C[C@]34C=CC(O3)C(C(=O)NC3CC3)C4C2=O)cc1,366.14593,[M-H]-,20.0,val,CC(=O)Nc1ccc(N2C[C@]34C=CC(O3)C(C(=O)NC3CC3)C4C2=O)cc1 +482821,CC(=O)Nc1ccc(N2C[C@]34C=CC(O3)C(C(=O)NC3CC3)C4C2=O)cc1,412.15141,[M+FA]-,20.0,val,CC(=O)Nc1ccc(N2C[C@]34C=CC(O3)C(C(=O)NC3CC3)C4C2=O)cc1 +482822,CC(=O)Nc1ccc(N2C[C@]34C=CC(O3)C(C(=O)NC3CC3)C4C2=O)cc1,412.15141,[M+FA]-,20.0,val,CC(=O)Nc1ccc(N2C[C@]34C=CC(O3)C(C(=O)NC3CC3)C4C2=O)cc1 +482823,CC(=O)Nc1ccc(N2C[C@]34C=CC(O3)C(C(=O)NC3CC3)C4C2=O)cc1,412.15141,[M+FA]-,60.0,val,CC(=O)Nc1ccc(N2C[C@]34C=CC(O3)C(C(=O)NC3CC3)C4C2=O)cc1 +482824,CC(=O)Nc1ccc(N2C[C@]34C=CC(O3)C(C(=O)NC3CC3)C4C2=O)cc1,412.15141,[M+FA]-,15.0,val,CC(=O)Nc1ccc(N2C[C@]34C=CC(O3)C(C(=O)NC3CC3)C4C2=O)cc1 +482825,CC(=O)Nc1ccc(N2C[C@]34C=CC(O3)C(C(=O)NC3CC3)C4C2=O)cc1,412.15141,[M+FA]-,20.0,val,CC(=O)Nc1ccc(N2C[C@]34C=CC(O3)C(C(=O)NC3CC3)C4C2=O)cc1 +482826,CC(=O)Nc1ccc(N2C[C@]34C=CC(O3)C(C(=O)NC3CC3)C4C2=O)cc1,368.16048,[M+H]+,20.0,val,CC(=O)Nc1ccc(N2C[C@]34C=CC(O3)C(C(=O)NC3CC3)C4C2=O)cc1 +482827,CC(=O)Nc1ccc(N2C[C@]34C=CC(O3)C(C(=O)NC3CC3)C4C2=O)cc1,368.16048,[M+H]+,20.0,val,CC(=O)Nc1ccc(N2C[C@]34C=CC(O3)C(C(=O)NC3CC3)C4C2=O)cc1 +482828,CC(=O)Nc1ccc(N2C[C@]34C=CC(O3)C(C(=O)NC3CC3)C4C2=O)cc1,368.16048,[M+H]+,60.0,val,CC(=O)Nc1ccc(N2C[C@]34C=CC(O3)C(C(=O)NC3CC3)C4C2=O)cc1 +482829,CC(=O)Nc1ccc(N2C[C@]34C=CC(O3)C(C(=O)NC3CC3)C4C2=O)cc1,368.16048,[M+H]+,15.0,val,CC(=O)Nc1ccc(N2C[C@]34C=CC(O3)C(C(=O)NC3CC3)C4C2=O)cc1 +482830,CC(=O)Nc1ccc(N2C[C@]34C=CC(O3)C(C(=O)NC3CC3)C4C2=O)cc1,368.16048,[M+H]+,20.0,val,CC(=O)Nc1ccc(N2C[C@]34C=CC(O3)C(C(=O)NC3CC3)C4C2=O)cc1 +482831,CC(=O)Nc1ccc(N2C[C@]34C=CC(O3)C(C(=O)NC3CC3)C4C2=O)cc1,368.16048,[M+H]+,60.0,val,CC(=O)Nc1ccc(N2C[C@]34C=CC(O3)C(C(=O)NC3CC3)C4C2=O)cc1 +482832,CC(=O)Nc1ccc(N2C[C@]34C=CC(O3)C(C(=O)NC3CC3)C4C2=O)cc1,368.16048,[M+H]+,15.0,val,CC(=O)Nc1ccc(N2C[C@]34C=CC(O3)C(C(=O)NC3CC3)C4C2=O)cc1 +482833,CC(=O)Nc1ccc(N2C[C@]34C=CC(O3)C(C(=O)NC3CC3)C4C2=O)cc1,368.16048,[M+H]+,20.0,val,CC(=O)Nc1ccc(N2C[C@]34C=CC(O3)C(C(=O)NC3CC3)C4C2=O)cc1 +482834,CC(C)C[C@H](NC(=O)Nc1cccc(-c2nc3ccccc3o2)c1)C(=O)O,368.16048,[M+H]+,20.0,val,CC(C)C[C@H](NC(=O)Nc1cccc(-c2nc3ccccc3o2)c1)C(=O)O +482835,CC(C)C[C@H](NC(=O)Nc1cccc(-c2nc3ccccc3o2)c1)C(=O)O,368.16048,[M+H]+,20.0,val,CC(C)C[C@H](NC(=O)Nc1cccc(-c2nc3ccccc3o2)c1)C(=O)O +482836,CC(C)C[C@H](NC(=O)Nc1cccc(-c2nc3ccccc3o2)c1)C(=O)O,368.16048,[M+H]+,60.0,val,CC(C)C[C@H](NC(=O)Nc1cccc(-c2nc3ccccc3o2)c1)C(=O)O +482837,CC(C)C[C@H](NC(=O)Nc1cccc(-c2nc3ccccc3o2)c1)C(=O)O,368.16048,[M+H]+,30.0,val,CC(C)C[C@H](NC(=O)Nc1cccc(-c2nc3ccccc3o2)c1)C(=O)O +482838,CC(C)C[C@H](NC(=O)Nc1cccc(-c2nc3ccccc3o2)c1)C(=O)O,368.16048,[M+H]+,20.0,val,CC(C)C[C@H](NC(=O)Nc1cccc(-c2nc3ccccc3o2)c1)C(=O)O +482839,CC(C)C[C@H](NC(=O)Nc1cccc(-c2nc3ccccc3o2)c1)C(=O)O,368.16048,[M+H]+,60.0,val,CC(C)C[C@H](NC(=O)Nc1cccc(-c2nc3ccccc3o2)c1)C(=O)O +482840,CC(C)C[C@H](NC(=O)Nc1cccc(-c2nc3ccccc3o2)c1)C(=O)O,368.16048,[M+H]+,30.0,val,CC(C)C[C@H](NC(=O)Nc1cccc(-c2nc3ccccc3o2)c1)C(=O)O +482841,CC(C)C[C@H](NC(=O)Nc1cccc(-c2nc3ccccc3o2)c1)C(=O)O,368.16048,[M+H]+,20.0,val,CC(C)C[C@H](NC(=O)Nc1cccc(-c2nc3ccccc3o2)c1)C(=O)O +482842,COc1ccc(C2CCCN2C(=O)c2cc3c(s2)n(C)c(=O)n(C)c3=O)cc1,400.13255,[M+H]+,20.0,val,COc1ccc(C2CCCN2C(=O)c2cc3c(=O)n(C)c(=O)n(C)c3s2)cc1 +482843,COc1ccc(C2CCCN2C(=O)c2cc3c(s2)n(C)c(=O)n(C)c3=O)cc1,400.13255,[M+H]+,20.0,val,COc1ccc(C2CCCN2C(=O)c2cc3c(=O)n(C)c(=O)n(C)c3s2)cc1 +482844,COc1ccc(C2CCCN2C(=O)c2cc3c(s2)n(C)c(=O)n(C)c3=O)cc1,400.13255,[M+H]+,60.0,val,COc1ccc(C2CCCN2C(=O)c2cc3c(=O)n(C)c(=O)n(C)c3s2)cc1 +482845,COc1ccc(C2CCCN2C(=O)c2cc3c(s2)n(C)c(=O)n(C)c3=O)cc1,400.13255,[M+H]+,15.0,val,COc1ccc(C2CCCN2C(=O)c2cc3c(=O)n(C)c(=O)n(C)c3s2)cc1 +482846,COc1ccc(C2CCCN2C(=O)c2cc3c(s2)n(C)c(=O)n(C)c3=O)cc1,400.13255,[M+H]+,20.0,val,COc1ccc(C2CCCN2C(=O)c2cc3c(=O)n(C)c(=O)n(C)c3s2)cc1 +482847,Cc1c(C)c(NC(=O)c2nn(C3CCS(=O)(=O)C3)c(-c3ccco3)c2)ccc1,398.118,[M-H]-,30.0,val,Cc1cccc(NC(=O)c2cc(-c3ccco3)n(C3CCS(=O)(=O)C3)n2)c1C +482848,Cc1c(C)c(NC(=O)c2nn(C3CCS(=O)(=O)C3)c(-c3ccco3)c2)ccc1,398.118,[M-H]-,30.0,val,Cc1cccc(NC(=O)c2cc(-c3ccco3)n(C3CCS(=O)(=O)C3)n2)c1C +482849,Cc1c(C)c(NC(=O)c2nn(C3CCS(=O)(=O)C3)c(-c3ccco3)c2)ccc1,398.118,[M-H]-,20.0,val,Cc1cccc(NC(=O)c2cc(-c3ccco3)n(C3CCS(=O)(=O)C3)n2)c1C +482850,Cc1c(C)c(NC(=O)c2nn(C3CCS(=O)(=O)C3)c(-c3ccco3)c2)ccc1,398.118,[M-H]-,60.0,val,Cc1cccc(NC(=O)c2cc(-c3ccco3)n(C3CCS(=O)(=O)C3)n2)c1C +482851,Cc1c(C)c(NC(=O)c2nn(C3CCS(=O)(=O)C3)c(-c3ccco3)c2)ccc1,398.118,[M-H]-,30.0,val,Cc1cccc(NC(=O)c2cc(-c3ccco3)n(C3CCS(=O)(=O)C3)n2)c1C +482852,Cc1c(C)c(NC(=O)c2nn(C3CCS(=O)(=O)C3)c(-c3ccco3)c2)ccc1,444.12348,[M+FA]-,20.0,val,Cc1cccc(NC(=O)c2cc(-c3ccco3)n(C3CCS(=O)(=O)C3)n2)c1C +482853,Cc1c(C)c(NC(=O)c2nn(C3CCS(=O)(=O)C3)c(-c3ccco3)c2)ccc1,444.12348,[M+FA]-,20.0,val,Cc1cccc(NC(=O)c2cc(-c3ccco3)n(C3CCS(=O)(=O)C3)n2)c1C +482854,Cc1c(C)c(NC(=O)c2nn(C3CCS(=O)(=O)C3)c(-c3ccco3)c2)ccc1,444.12348,[M+FA]-,60.0,val,Cc1cccc(NC(=O)c2cc(-c3ccco3)n(C3CCS(=O)(=O)C3)n2)c1C +482855,Cc1c(C)c(NC(=O)c2nn(C3CCS(=O)(=O)C3)c(-c3ccco3)c2)ccc1,444.12348,[M+FA]-,15.0,val,Cc1cccc(NC(=O)c2cc(-c3ccco3)n(C3CCS(=O)(=O)C3)n2)c1C +482856,Cc1c(C)c(NC(=O)c2nn(C3CCS(=O)(=O)C3)c(-c3ccco3)c2)ccc1,444.12348,[M+FA]-,20.0,val,Cc1cccc(NC(=O)c2cc(-c3ccco3)n(C3CCS(=O)(=O)C3)n2)c1C +482857,COc1cc2c(cc1)[nH]c(C)c2-c1csc(NC(=O)C2CC(=O)OC2(C)C)n1,398.118,[M-H]-,20.0,val,COc1ccc2[nH]c(C)c(-c3csc(NC(=O)C4CC(=O)OC4(C)C)n3)c2c1 +482858,COc1cc2c(cc1)[nH]c(C)c2-c1csc(NC(=O)C2CC(=O)OC2(C)C)n1,398.118,[M-H]-,20.0,val,COc1ccc2[nH]c(C)c(-c3csc(NC(=O)C4CC(=O)OC4(C)C)n3)c2c1 +482859,COc1cc2c(cc1)[nH]c(C)c2-c1csc(NC(=O)C2CC(=O)OC2(C)C)n1,398.118,[M-H]-,60.0,val,COc1ccc2[nH]c(C)c(-c3csc(NC(=O)C4CC(=O)OC4(C)C)n3)c2c1 +482860,COc1cc2c(cc1)[nH]c(C)c2-c1csc(NC(=O)C2CC(=O)OC2(C)C)n1,398.118,[M-H]-,30.0,val,COc1ccc2[nH]c(C)c(-c3csc(NC(=O)C4CC(=O)OC4(C)C)n3)c2c1 +482861,COc1cc2c(cc1)[nH]c(C)c2-c1csc(NC(=O)C2CC(=O)OC2(C)C)n1,398.118,[M-H]-,20.0,val,COc1ccc2[nH]c(C)c(-c3csc(NC(=O)C4CC(=O)OC4(C)C)n3)c2c1 +482862,COc1cc2c(cc1)[nH]c(C)c2-c1csc(NC(=O)C2CC(=O)OC2(C)C)n1,398.118,[M-H]-,60.0,val,COc1ccc2[nH]c(C)c(-c3csc(NC(=O)C4CC(=O)OC4(C)C)n3)c2c1 +482863,COc1cc2c(cc1)[nH]c(C)c2-c1csc(NC(=O)C2CC(=O)OC2(C)C)n1,398.118,[M-H]-,30.0,val,COc1ccc2[nH]c(C)c(-c3csc(NC(=O)C4CC(=O)OC4(C)C)n3)c2c1 +482864,COc1cc2c(cc1)[nH]c(C)c2-c1csc(NC(=O)C2CC(=O)OC2(C)C)n1,398.118,[M-H]-,20.0,val,COc1ccc2[nH]c(C)c(-c3csc(NC(=O)C4CC(=O)OC4(C)C)n3)c2c1 +482865,CCOC(=O)c1cc(NS(=O)(=O)c2c(C)ccc(-c3n[nH]c(C)c3)c2)ccc1,398.118,[M-H]-,20.0,val,CCOC(=O)c1cccc(NS(=O)(=O)c2cc(-c3cc(C)[nH]n3)ccc2C)c1 +482866,CCOC(=O)c1cc(NS(=O)(=O)c2c(C)ccc(-c3n[nH]c(C)c3)c2)ccc1,398.118,[M-H]-,20.0,val,CCOC(=O)c1cccc(NS(=O)(=O)c2cc(-c3cc(C)[nH]n3)ccc2C)c1 +482867,CCOC(=O)c1cc(NS(=O)(=O)c2c(C)ccc(-c3n[nH]c(C)c3)c2)ccc1,398.118,[M-H]-,60.0,val,CCOC(=O)c1cccc(NS(=O)(=O)c2cc(-c3cc(C)[nH]n3)ccc2C)c1 +482868,CCOC(=O)c1cc(NS(=O)(=O)c2c(C)ccc(-c3n[nH]c(C)c3)c2)ccc1,398.118,[M-H]-,20.0,val,CCOC(=O)c1cccc(NS(=O)(=O)c2cc(-c3cc(C)[nH]n3)ccc2C)c1 +482869,CCOC(=O)c1cc(NS(=O)(=O)c2c(C)ccc(-c3n[nH]c(C)c3)c2)ccc1,398.118,[M-H]-,45.0,val,CCOC(=O)c1cccc(NS(=O)(=O)c2cc(-c3cc(C)[nH]n3)ccc2C)c1 +482870,CCOC(=O)c1cc(NS(=O)(=O)c2c(C)ccc(-c3n[nH]c(C)c3)c2)ccc1,398.118,[M-H]-,60.0,val,CCOC(=O)c1cccc(NS(=O)(=O)c2cc(-c3cc(C)[nH]n3)ccc2C)c1 +482871,CCOC(=O)c1cc(NS(=O)(=O)c2c(C)ccc(-c3n[nH]c(C)c3)c2)ccc1,398.118,[M-H]-,20.0,val,CCOC(=O)c1cccc(NS(=O)(=O)c2cc(-c3cc(C)[nH]n3)ccc2C)c1 +482872,CCOC(=O)c1cc(NS(=O)(=O)c2c(C)ccc(-c3n[nH]c(C)c3)c2)ccc1,398.118,[M-H]-,45.0,val,CCOC(=O)c1cccc(NS(=O)(=O)c2cc(-c3cc(C)[nH]n3)ccc2C)c1 +482873,CCOC(=O)c1cc(NS(=O)(=O)c2c(C)ccc(-c3n[nH]c(C)c3)c2)ccc1,434.09468,[M+Cl]-,20.0,val,CCOC(=O)c1cccc(NS(=O)(=O)c2cc(-c3cc(C)[nH]n3)ccc2C)c1 +482874,CCOC(=O)c1cc(NS(=O)(=O)c2c(C)ccc(-c3n[nH]c(C)c3)c2)ccc1,434.09468,[M+Cl]-,20.0,val,CCOC(=O)c1cccc(NS(=O)(=O)c2cc(-c3cc(C)[nH]n3)ccc2C)c1 +482875,CCOC(=O)c1cc(NS(=O)(=O)c2c(C)ccc(-c3n[nH]c(C)c3)c2)ccc1,434.09468,[M+Cl]-,60.0,val,CCOC(=O)c1cccc(NS(=O)(=O)c2cc(-c3cc(C)[nH]n3)ccc2C)c1 +482876,CCOC(=O)c1cc(NS(=O)(=O)c2c(C)ccc(-c3n[nH]c(C)c3)c2)ccc1,434.09468,[M+Cl]-,15.0,val,CCOC(=O)c1cccc(NS(=O)(=O)c2cc(-c3cc(C)[nH]n3)ccc2C)c1 +482877,CCOC(=O)c1cc(NS(=O)(=O)c2c(C)ccc(-c3n[nH]c(C)c3)c2)ccc1,434.09468,[M+Cl]-,20.0,val,CCOC(=O)c1cccc(NS(=O)(=O)c2cc(-c3cc(C)[nH]n3)ccc2C)c1 +482878,CCOC(=O)c1c2nc(C)n(CC(=O)Nc3ccc(C)cc3)c(=O)c2c(C)s1,398.118,[M-H]-,20.0,val,CCOC(=O)c1sc(C)c2c(=O)n(CC(=O)Nc3ccc(C)cc3)c(C)nc12 +482879,CCOC(=O)c1c2nc(C)n(CC(=O)Nc3ccc(C)cc3)c(=O)c2c(C)s1,398.118,[M-H]-,20.0,val,CCOC(=O)c1sc(C)c2c(=O)n(CC(=O)Nc3ccc(C)cc3)c(C)nc12 +482880,CCOC(=O)c1c2nc(C)n(CC(=O)Nc3ccc(C)cc3)c(=O)c2c(C)s1,398.118,[M-H]-,60.0,val,CCOC(=O)c1sc(C)c2c(=O)n(CC(=O)Nc3ccc(C)cc3)c(C)nc12 +482881,CCOC(=O)c1c2nc(C)n(CC(=O)Nc3ccc(C)cc3)c(=O)c2c(C)s1,398.118,[M-H]-,15.0,val,CCOC(=O)c1sc(C)c2c(=O)n(CC(=O)Nc3ccc(C)cc3)c(C)nc12 +482882,CCOC(=O)c1c2nc(C)n(CC(=O)Nc3ccc(C)cc3)c(=O)c2c(C)s1,398.118,[M-H]-,20.0,val,CCOC(=O)c1sc(C)c2c(=O)n(CC(=O)Nc3ccc(C)cc3)c(C)nc12 +482883,CCOC(=O)c1c2nc(C)n(CC(=O)Nc3ccc(C)cc3)c(=O)c2c(C)s1,398.118,[M-H]-,60.0,val,CCOC(=O)c1sc(C)c2c(=O)n(CC(=O)Nc3ccc(C)cc3)c(C)nc12 +482884,CCOC(=O)c1c2nc(C)n(CC(=O)Nc3ccc(C)cc3)c(=O)c2c(C)s1,398.118,[M-H]-,15.0,val,CCOC(=O)c1sc(C)c2c(=O)n(CC(=O)Nc3ccc(C)cc3)c(C)nc12 +482885,CCOC(=O)c1c2nc(C)n(CC(=O)Nc3ccc(C)cc3)c(=O)c2c(C)s1,398.118,[M-H]-,20.0,val,CCOC(=O)c1sc(C)c2c(=O)n(CC(=O)Nc3ccc(C)cc3)c(C)nc12 +482886,CCOC(=O)c1c2nc(C)n(CC(=O)Nc3ccc(C)cc3)c(=O)c2c(C)s1,400.13255,[M+H]+,20.0,val,CCOC(=O)c1sc(C)c2c(=O)n(CC(=O)Nc3ccc(C)cc3)c(C)nc12 +482887,CCOC(=O)c1c2nc(C)n(CC(=O)Nc3ccc(C)cc3)c(=O)c2c(C)s1,400.13255,[M+H]+,20.0,val,CCOC(=O)c1sc(C)c2c(=O)n(CC(=O)Nc3ccc(C)cc3)c(C)nc12 +482888,CCOC(=O)c1c2nc(C)n(CC(=O)Nc3ccc(C)cc3)c(=O)c2c(C)s1,400.13255,[M+H]+,60.0,val,CCOC(=O)c1sc(C)c2c(=O)n(CC(=O)Nc3ccc(C)cc3)c(C)nc12 +482889,CCOC(=O)c1c2nc(C)n(CC(=O)Nc3ccc(C)cc3)c(=O)c2c(C)s1,400.13255,[M+H]+,30.0,val,CCOC(=O)c1sc(C)c2c(=O)n(CC(=O)Nc3ccc(C)cc3)c(C)nc12 +482890,CCOC(=O)c1c2nc(C)n(CC(=O)Nc3ccc(C)cc3)c(=O)c2c(C)s1,400.13255,[M+H]+,20.0,val,CCOC(=O)c1sc(C)c2c(=O)n(CC(=O)Nc3ccc(C)cc3)c(C)nc12 +482891,CCOC(=O)c1c2nc(C)n(CC(=O)Nc3ccc(C)cc3)c(=O)c2c(C)s1,400.13255,[M+H]+,60.0,val,CCOC(=O)c1sc(C)c2c(=O)n(CC(=O)Nc3ccc(C)cc3)c(C)nc12 +482892,CCOC(=O)c1c2nc(C)n(CC(=O)Nc3ccc(C)cc3)c(=O)c2c(C)s1,400.13255,[M+H]+,30.0,val,CCOC(=O)c1sc(C)c2c(=O)n(CC(=O)Nc3ccc(C)cc3)c(C)nc12 +482893,CCOC(=O)c1c2nc(C)n(CC(=O)Nc3ccc(C)cc3)c(=O)c2c(C)s1,400.13255,[M+H]+,20.0,val,CCOC(=O)c1sc(C)c2c(=O)n(CC(=O)Nc3ccc(C)cc3)c(C)nc12 +482894,COc1cc(S(=O)(=O)N2CCCC(n3cnc4ccccc4c3=O)C2)ccc1,400.13255,[M+H]+,20.0,val,COc1cccc(S(=O)(=O)N2CCCC(n3cnc4ccccc4c3=O)C2)c1 +482895,COc1cc(S(=O)(=O)N2CCCC(n3cnc4ccccc4c3=O)C2)ccc1,400.13255,[M+H]+,20.0,val,COc1cccc(S(=O)(=O)N2CCCC(n3cnc4ccccc4c3=O)C2)c1 +482896,COc1cc(S(=O)(=O)N2CCCC(n3cnc4ccccc4c3=O)C2)ccc1,400.13255,[M+H]+,60.0,val,COc1cccc(S(=O)(=O)N2CCCC(n3cnc4ccccc4c3=O)C2)c1 +482897,COc1cc(S(=O)(=O)N2CCCC(n3cnc4ccccc4c3=O)C2)ccc1,400.13255,[M+H]+,30.0,val,COc1cccc(S(=O)(=O)N2CCCC(n3cnc4ccccc4c3=O)C2)c1 +482898,COc1cc(S(=O)(=O)N2CCCC(n3cnc4ccccc4c3=O)C2)ccc1,400.13255,[M+H]+,20.0,val,COc1cccc(S(=O)(=O)N2CCCC(n3cnc4ccccc4c3=O)C2)c1 +482899,Cc1c(C)c(NC(=O)c2nn(C3CCS(=O)(=O)C3)c(-c3ccco3)c2)ccc1,400.13255,[M+H]+,20.0,val,Cc1cccc(NC(=O)c2cc(-c3ccco3)n(C3CCS(=O)(=O)C3)n2)c1C +482900,Cc1c(C)c(NC(=O)c2nn(C3CCS(=O)(=O)C3)c(-c3ccco3)c2)ccc1,400.13255,[M+H]+,20.0,val,Cc1cccc(NC(=O)c2cc(-c3ccco3)n(C3CCS(=O)(=O)C3)n2)c1C +482901,Cc1c(C)c(NC(=O)c2nn(C3CCS(=O)(=O)C3)c(-c3ccco3)c2)ccc1,400.13255,[M+H]+,60.0,val,Cc1cccc(NC(=O)c2cc(-c3ccco3)n(C3CCS(=O)(=O)C3)n2)c1C +482902,Cc1c(C)c(NC(=O)c2nn(C3CCS(=O)(=O)C3)c(-c3ccco3)c2)ccc1,400.13255,[M+H]+,30.0,val,Cc1cccc(NC(=O)c2cc(-c3ccco3)n(C3CCS(=O)(=O)C3)n2)c1C +482903,Cc1c(C)c(NC(=O)c2nn(C3CCS(=O)(=O)C3)c(-c3ccco3)c2)ccc1,400.13255,[M+H]+,20.0,val,Cc1cccc(NC(=O)c2cc(-c3ccco3)n(C3CCS(=O)(=O)C3)n2)c1C +482904,Cc1c(C)c(NC(=O)c2nn(C3CCS(=O)(=O)C3)c(-c3ccco3)c2)ccc1,400.13255,[M+H]+,60.0,val,Cc1cccc(NC(=O)c2cc(-c3ccco3)n(C3CCS(=O)(=O)C3)n2)c1C +482905,Cc1c(C)c(NC(=O)c2nn(C3CCS(=O)(=O)C3)c(-c3ccco3)c2)ccc1,400.13255,[M+H]+,30.0,val,Cc1cccc(NC(=O)c2cc(-c3ccco3)n(C3CCS(=O)(=O)C3)n2)c1C +482906,Cc1c(C)c(NC(=O)c2nn(C3CCS(=O)(=O)C3)c(-c3ccco3)c2)ccc1,400.13255,[M+H]+,20.0,val,Cc1cccc(NC(=O)c2cc(-c3ccco3)n(C3CCS(=O)(=O)C3)n2)c1C +482907,Cc1c(C)c(NC(=O)c2nn(C3CCS(=O)(=O)C3)c(-c3ccco3)c2)ccc1,422.11449,[M+Na]+,45.0,val,Cc1cccc(NC(=O)c2cc(-c3ccco3)n(C3CCS(=O)(=O)C3)n2)c1C +482908,COc1cc2c(cc1)[nH]c(C)c2-c1csc(NC(=O)C2CC(=O)OC2(C)C)n1,400.13255,[M+H]+,20.0,val,COc1ccc2[nH]c(C)c(-c3csc(NC(=O)C4CC(=O)OC4(C)C)n3)c2c1 +482909,COc1cc2c(cc1)[nH]c(C)c2-c1csc(NC(=O)C2CC(=O)OC2(C)C)n1,400.13255,[M+H]+,20.0,val,COc1ccc2[nH]c(C)c(-c3csc(NC(=O)C4CC(=O)OC4(C)C)n3)c2c1 +482910,COc1cc2c(cc1)[nH]c(C)c2-c1csc(NC(=O)C2CC(=O)OC2(C)C)n1,400.13255,[M+H]+,60.0,val,COc1ccc2[nH]c(C)c(-c3csc(NC(=O)C4CC(=O)OC4(C)C)n3)c2c1 +482911,COc1cc2c(cc1)[nH]c(C)c2-c1csc(NC(=O)C2CC(=O)OC2(C)C)n1,400.13255,[M+H]+,30.0,val,COc1ccc2[nH]c(C)c(-c3csc(NC(=O)C4CC(=O)OC4(C)C)n3)c2c1 +482912,COc1cc2c(cc1)[nH]c(C)c2-c1csc(NC(=O)C2CC(=O)OC2(C)C)n1,400.13255,[M+H]+,20.0,val,COc1ccc2[nH]c(C)c(-c3csc(NC(=O)C4CC(=O)OC4(C)C)n3)c2c1 +482913,CCOC(=O)c1cc(NS(=O)(=O)c2c(C)ccc(-c3n[nH]c(C)c3)c2)ccc1,400.13255,[M+H]+,20.0,val,CCOC(=O)c1cccc(NS(=O)(=O)c2cc(-c3cc(C)[nH]n3)ccc2C)c1 +482914,CCOC(=O)c1cc(NS(=O)(=O)c2c(C)ccc(-c3n[nH]c(C)c3)c2)ccc1,400.13255,[M+H]+,20.0,val,CCOC(=O)c1cccc(NS(=O)(=O)c2cc(-c3cc(C)[nH]n3)ccc2C)c1 +482915,CCOC(=O)c1cc(NS(=O)(=O)c2c(C)ccc(-c3n[nH]c(C)c3)c2)ccc1,400.13255,[M+H]+,60.0,val,CCOC(=O)c1cccc(NS(=O)(=O)c2cc(-c3cc(C)[nH]n3)ccc2C)c1 +482916,CCOC(=O)c1cc(NS(=O)(=O)c2c(C)ccc(-c3n[nH]c(C)c3)c2)ccc1,400.13255,[M+H]+,30.0,val,CCOC(=O)c1cccc(NS(=O)(=O)c2cc(-c3cc(C)[nH]n3)ccc2C)c1 +482917,CCOC(=O)c1cc(NS(=O)(=O)c2c(C)ccc(-c3n[nH]c(C)c3)c2)ccc1,400.13255,[M+H]+,20.0,val,CCOC(=O)c1cccc(NS(=O)(=O)c2cc(-c3cc(C)[nH]n3)ccc2C)c1 +482918,CCOC(=O)c1cc(NS(=O)(=O)c2c(C)ccc(-c3n[nH]c(C)c3)c2)ccc1,400.13255,[M+H]+,60.0,val,CCOC(=O)c1cccc(NS(=O)(=O)c2cc(-c3cc(C)[nH]n3)ccc2C)c1 +482919,CCOC(=O)c1cc(NS(=O)(=O)c2c(C)ccc(-c3n[nH]c(C)c3)c2)ccc1,400.13255,[M+H]+,30.0,val,CCOC(=O)c1cccc(NS(=O)(=O)c2cc(-c3cc(C)[nH]n3)ccc2C)c1 +482920,CCOC(=O)c1cc(NS(=O)(=O)c2c(C)ccc(-c3n[nH]c(C)c3)c2)ccc1,400.13255,[M+H]+,20.0,val,CCOC(=O)c1cccc(NS(=O)(=O)c2cc(-c3cc(C)[nH]n3)ccc2C)c1 +482921,COc1cc(C)c(S(=O)(=O)Nc2cccc(-c3ccc(=O)n(C)n3)c2)cc1C,398.118,[M-H]-,20.0,val,COc1cc(C)c(S(=O)(=O)Nc2cccc(-c3ccc(=O)n(C)n3)c2)cc1C +482922,COc1cc(C)c(S(=O)(=O)Nc2cccc(-c3ccc(=O)n(C)n3)c2)cc1C,398.118,[M-H]-,20.0,val,COc1cc(C)c(S(=O)(=O)Nc2cccc(-c3ccc(=O)n(C)n3)c2)cc1C +482923,COc1cc(C)c(S(=O)(=O)Nc2cccc(-c3ccc(=O)n(C)n3)c2)cc1C,398.118,[M-H]-,45.0,val,COc1cc(C)c(S(=O)(=O)Nc2cccc(-c3ccc(=O)n(C)n3)c2)cc1C +482924,COc1cc(C)c(S(=O)(=O)Nc2cccc(-c3ccc(=O)n(C)n3)c2)cc1C,398.118,[M-H]-,60.0,val,COc1cc(C)c(S(=O)(=O)Nc2cccc(-c3ccc(=O)n(C)n3)c2)cc1C +482925,COc1cc(C)c(S(=O)(=O)Nc2cccc(-c3ccc(=O)n(C)n3)c2)cc1C,398.118,[M-H]-,20.0,val,COc1cc(C)c(S(=O)(=O)Nc2cccc(-c3ccc(=O)n(C)n3)c2)cc1C +482926,COc1cc(C)c(S(=O)(=O)Nc2cccc(-c3ccc(=O)n(C)n3)c2)cc1C,398.118,[M-H]-,45.0,val,COc1cc(C)c(S(=O)(=O)Nc2cccc(-c3ccc(=O)n(C)n3)c2)cc1C +482927,COc1cc(C)c(S(=O)(=O)Nc2cccc(-c3ccc(=O)n(C)n3)c2)cc1C,398.118,[M-H]-,60.0,val,COc1cc(C)c(S(=O)(=O)Nc2cccc(-c3ccc(=O)n(C)n3)c2)cc1C +482928,COc1cc(C)c(S(=O)(=O)Nc2cccc(-c3ccc(=O)n(C)n3)c2)cc1C,398.118,[M-H]-,20.0,val,COc1cc(C)c(S(=O)(=O)Nc2cccc(-c3ccc(=O)n(C)n3)c2)cc1C +482929,Cc1cccc(NC(=O)c2cc(-c3ccco3)n(C3CCS(=O)(=O)C3)n2)c1C,444.12348,[M+FA]-,15.0,val,Cc1cccc(NC(=O)c2cc(-c3ccco3)n(C3CCS(=O)(=O)C3)n2)c1C +482930,Cc1cccc(NC(=O)c2cc(-c3ccco3)n(C3CCS(=O)(=O)C3)n2)c1C,444.12348,[M+FA]-,15.0,val,Cc1cccc(NC(=O)c2cc(-c3ccco3)n(C3CCS(=O)(=O)C3)n2)c1C +482931,Cc1cccc(NC(=O)c2cc(-c3ccco3)n(C3CCS(=O)(=O)C3)n2)c1C,444.12348,[M+FA]-,20.0,val,Cc1cccc(NC(=O)c2cc(-c3ccco3)n(C3CCS(=O)(=O)C3)n2)c1C +482932,Cc1cccc(NC(=O)c2cc(-c3ccco3)n(C3CCS(=O)(=O)C3)n2)c1C,444.12348,[M+FA]-,60.0,val,Cc1cccc(NC(=O)c2cc(-c3ccco3)n(C3CCS(=O)(=O)C3)n2)c1C +482933,Cc1cccc(NC(=O)c2cc(-c3ccco3)n(C3CCS(=O)(=O)C3)n2)c1C,444.12348,[M+FA]-,15.0,val,Cc1cccc(NC(=O)c2cc(-c3ccco3)n(C3CCS(=O)(=O)C3)n2)c1C +482934,Cc1cccc(NC(=O)c2cc(-c3ccco3)n(C3CCS(=O)(=O)C3)n2)c1C,400.13255,[M+H]+,20.0,val,Cc1cccc(NC(=O)c2cc(-c3ccco3)n(C3CCS(=O)(=O)C3)n2)c1C +482935,Cc1cccc(NC(=O)c2cc(-c3ccco3)n(C3CCS(=O)(=O)C3)n2)c1C,400.13255,[M+H]+,20.0,val,Cc1cccc(NC(=O)c2cc(-c3ccco3)n(C3CCS(=O)(=O)C3)n2)c1C +482936,Cc1cccc(NC(=O)c2cc(-c3ccco3)n(C3CCS(=O)(=O)C3)n2)c1C,400.13255,[M+H]+,60.0,val,Cc1cccc(NC(=O)c2cc(-c3ccco3)n(C3CCS(=O)(=O)C3)n2)c1C +482937,Cc1cccc(NC(=O)c2cc(-c3ccco3)n(C3CCS(=O)(=O)C3)n2)c1C,400.13255,[M+H]+,30.0,val,Cc1cccc(NC(=O)c2cc(-c3ccco3)n(C3CCS(=O)(=O)C3)n2)c1C +482938,Cc1cccc(NC(=O)c2cc(-c3ccco3)n(C3CCS(=O)(=O)C3)n2)c1C,400.13255,[M+H]+,20.0,val,Cc1cccc(NC(=O)c2cc(-c3ccco3)n(C3CCS(=O)(=O)C3)n2)c1C +482939,Cc1cccc(NC(=O)c2cc(-c3ccco3)n(C3CCS(=O)(=O)C3)n2)c1C,400.13255,[M+H]+,60.0,val,Cc1cccc(NC(=O)c2cc(-c3ccco3)n(C3CCS(=O)(=O)C3)n2)c1C +482940,Cc1cccc(NC(=O)c2cc(-c3ccco3)n(C3CCS(=O)(=O)C3)n2)c1C,400.13255,[M+H]+,30.0,val,Cc1cccc(NC(=O)c2cc(-c3ccco3)n(C3CCS(=O)(=O)C3)n2)c1C +482941,Cc1cccc(NC(=O)c2cc(-c3ccco3)n(C3CCS(=O)(=O)C3)n2)c1C,400.13255,[M+H]+,20.0,val,Cc1cccc(NC(=O)c2cc(-c3ccco3)n(C3CCS(=O)(=O)C3)n2)c1C +482942,COc1ccc(S(=O)(=O)CCc2nnc(NC(=O)c3cc(OC)c(OC)cc3)s2)cc1,462.0799,[M-H]-,20.0,val,COc1ccc(S(=O)(=O)CCc2nnc(NC(=O)c3ccc(OC)c(OC)c3)s2)cc1 +482943,COc1ccc(S(=O)(=O)CCc2nnc(NC(=O)c3cc(OC)c(OC)cc3)s2)cc1,462.0799,[M-H]-,20.0,val,COc1ccc(S(=O)(=O)CCc2nnc(NC(=O)c3ccc(OC)c(OC)c3)s2)cc1 +482944,COc1ccc(S(=O)(=O)CCc2nnc(NC(=O)c3cc(OC)c(OC)cc3)s2)cc1,462.0799,[M-H]-,60.0,val,COc1ccc(S(=O)(=O)CCc2nnc(NC(=O)c3ccc(OC)c(OC)c3)s2)cc1 +482945,COc1ccc(S(=O)(=O)CCc2nnc(NC(=O)c3cc(OC)c(OC)cc3)s2)cc1,462.0799,[M-H]-,20.0,val,COc1ccc(S(=O)(=O)CCc2nnc(NC(=O)c3ccc(OC)c(OC)c3)s2)cc1 +482946,COc1ccc(S(=O)(=O)CCc2nnc(NC(=O)c3cc(OC)c(OC)cc3)s2)cc1,462.0799,[M-H]-,45.0,val,COc1ccc(S(=O)(=O)CCc2nnc(NC(=O)c3ccc(OC)c(OC)c3)s2)cc1 +482947,COc1ccc(S(=O)(=O)CCc2nnc(NC(=O)c3cc(OC)c(OC)cc3)s2)cc1,462.0799,[M-H]-,60.0,val,COc1ccc(S(=O)(=O)CCc2nnc(NC(=O)c3ccc(OC)c(OC)c3)s2)cc1 +482948,COc1ccc(S(=O)(=O)CCc2nnc(NC(=O)c3cc(OC)c(OC)cc3)s2)cc1,462.0799,[M-H]-,20.0,val,COc1ccc(S(=O)(=O)CCc2nnc(NC(=O)c3ccc(OC)c(OC)c3)s2)cc1 +482949,COc1ccc(S(=O)(=O)CCc2nnc(NC(=O)c3cc(OC)c(OC)cc3)s2)cc1,462.0799,[M-H]-,45.0,val,COc1ccc(S(=O)(=O)CCc2nnc(NC(=O)c3ccc(OC)c(OC)c3)s2)cc1 +482950,COc1ccc(S(=O)(=O)CCc2nnc(NC(=O)c3cc(OC)c(OC)cc3)s2)cc1,464.09445,[M+H]+,20.0,val,COc1ccc(S(=O)(=O)CCc2nnc(NC(=O)c3ccc(OC)c(OC)c3)s2)cc1 +482951,COc1ccc(S(=O)(=O)CCc2nnc(NC(=O)c3cc(OC)c(OC)cc3)s2)cc1,464.09445,[M+H]+,20.0,val,COc1ccc(S(=O)(=O)CCc2nnc(NC(=O)c3ccc(OC)c(OC)c3)s2)cc1 +482952,COc1ccc(S(=O)(=O)CCc2nnc(NC(=O)c3cc(OC)c(OC)cc3)s2)cc1,464.09445,[M+H]+,60.0,val,COc1ccc(S(=O)(=O)CCc2nnc(NC(=O)c3ccc(OC)c(OC)c3)s2)cc1 +482953,COc1ccc(S(=O)(=O)CCc2nnc(NC(=O)c3cc(OC)c(OC)cc3)s2)cc1,464.09445,[M+H]+,30.0,val,COc1ccc(S(=O)(=O)CCc2nnc(NC(=O)c3ccc(OC)c(OC)c3)s2)cc1 +482954,COc1ccc(S(=O)(=O)CCc2nnc(NC(=O)c3cc(OC)c(OC)cc3)s2)cc1,464.09445,[M+H]+,20.0,val,COc1ccc(S(=O)(=O)CCc2nnc(NC(=O)c3ccc(OC)c(OC)c3)s2)cc1 +482955,COc1ccc(S(=O)(=O)CCc2nnc(NC(=O)c3cc(OC)c(OC)cc3)s2)cc1,464.09445,[M+H]+,60.0,val,COc1ccc(S(=O)(=O)CCc2nnc(NC(=O)c3ccc(OC)c(OC)c3)s2)cc1 +482956,COc1ccc(S(=O)(=O)CCc2nnc(NC(=O)c3cc(OC)c(OC)cc3)s2)cc1,464.09445,[M+H]+,30.0,val,COc1ccc(S(=O)(=O)CCc2nnc(NC(=O)c3ccc(OC)c(OC)c3)s2)cc1 +482957,COc1ccc(S(=O)(=O)CCc2nnc(NC(=O)c3cc(OC)c(OC)cc3)s2)cc1,464.09445,[M+H]+,20.0,val,COc1ccc(S(=O)(=O)CCc2nnc(NC(=O)c3ccc(OC)c(OC)c3)s2)cc1 +482958,COc1c(S(=O)(=O)NCCc2c[nH]c3ccccc23)cc(N2C(=O)CCS2(=O)=O)cc1,508.08538,[M+FA]-,20.0,val,COc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)NCCc1c[nH]c2ccccc12 +482959,COc1c(S(=O)(=O)NCCc2c[nH]c3ccccc23)cc(N2C(=O)CCS2(=O)=O)cc1,508.08538,[M+FA]-,20.0,val,COc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)NCCc1c[nH]c2ccccc12 +482960,COc1c(S(=O)(=O)NCCc2c[nH]c3ccccc23)cc(N2C(=O)CCS2(=O)=O)cc1,508.08538,[M+FA]-,60.0,val,COc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)NCCc1c[nH]c2ccccc12 +482961,COc1c(S(=O)(=O)NCCc2c[nH]c3ccccc23)cc(N2C(=O)CCS2(=O)=O)cc1,508.08538,[M+FA]-,15.0,val,COc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)NCCc1c[nH]c2ccccc12 +482962,COc1c(S(=O)(=O)NCCc2c[nH]c3ccccc23)cc(N2C(=O)CCS2(=O)=O)cc1,508.08538,[M+FA]-,20.0,val,COc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)NCCc1c[nH]c2ccccc12 +482963,COc1c(S(=O)(=O)NCCc2c[nH]c3ccccc23)cc(N2C(=O)CCS2(=O)=O)cc1,464.09445,[M+H]+,20.0,val,COc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)NCCc1c[nH]c2ccccc12 +482964,COc1c(S(=O)(=O)NCCc2c[nH]c3ccccc23)cc(N2C(=O)CCS2(=O)=O)cc1,464.09445,[M+H]+,20.0,val,COc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)NCCc1c[nH]c2ccccc12 +482965,COc1c(S(=O)(=O)NCCc2c[nH]c3ccccc23)cc(N2C(=O)CCS2(=O)=O)cc1,464.09445,[M+H]+,60.0,val,COc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)NCCc1c[nH]c2ccccc12 +482966,COc1c(S(=O)(=O)NCCc2c[nH]c3ccccc23)cc(N2C(=O)CCS2(=O)=O)cc1,464.09445,[M+H]+,15.0,val,COc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)NCCc1c[nH]c2ccccc12 +482967,COc1c(S(=O)(=O)NCCc2c[nH]c3ccccc23)cc(N2C(=O)CCS2(=O)=O)cc1,464.09445,[M+H]+,20.0,val,COc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)NCCc1c[nH]c2ccccc12 +482968,COc1c(-c2nnc3c4ccccc4c(C)nn23)cc(S(=O)(=O)N(C)CCO)cc1,428.1387,[M+H]+,20.0,val,COc1ccc(S(=O)(=O)N(C)CCO)cc1-c1nnc2c3ccccc3c(C)nn12 +482969,COc1c(-c2nnc3c4ccccc4c(C)nn23)cc(S(=O)(=O)N(C)CCO)cc1,428.1387,[M+H]+,20.0,val,COc1ccc(S(=O)(=O)N(C)CCO)cc1-c1nnc2c3ccccc3c(C)nn12 +482970,COc1c(-c2nnc3c4ccccc4c(C)nn23)cc(S(=O)(=O)N(C)CCO)cc1,428.1387,[M+H]+,60.0,val,COc1ccc(S(=O)(=O)N(C)CCO)cc1-c1nnc2c3ccccc3c(C)nn12 +482971,COc1c(-c2nnc3c4ccccc4c(C)nn23)cc(S(=O)(=O)N(C)CCO)cc1,428.1387,[M+H]+,20.0,val,COc1ccc(S(=O)(=O)N(C)CCO)cc1-c1nnc2c3ccccc3c(C)nn12 +482972,COc1c(-c2nnc3c4ccccc4c(C)nn23)cc(S(=O)(=O)N(C)CCO)cc1,428.1387,[M+H]+,45.0,val,COc1ccc(S(=O)(=O)N(C)CCO)cc1-c1nnc2c3ccccc3c(C)nn12 +482973,COc1c(-c2nnc3c4ccccc4c(C)nn23)cc(S(=O)(=O)N(C)CCO)cc1,428.1387,[M+H]+,60.0,val,COc1ccc(S(=O)(=O)N(C)CCO)cc1-c1nnc2c3ccccc3c(C)nn12 +482974,COc1c(-c2nnc3c4ccccc4c(C)nn23)cc(S(=O)(=O)N(C)CCO)cc1,428.1387,[M+H]+,20.0,val,COc1ccc(S(=O)(=O)N(C)CCO)cc1-c1nnc2c3ccccc3c(C)nn12 +482975,COc1c(-c2nnc3c4ccccc4c(C)nn23)cc(S(=O)(=O)N(C)CCO)cc1,428.1387,[M+H]+,45.0,val,COc1ccc(S(=O)(=O)N(C)CCO)cc1-c1nnc2c3ccccc3c(C)nn12 +482976,Cc1ccc(-c2c3nnn(Cc4nc(CO[C@H]5CCOC5)ccc4)c3nc(N)n2)o1,408.17786,[M+H]+,20.0,val,Cc1ccc(-c2nc(N)nc3c2nnn3Cc2cccc(CO[C@H]3CCOC3)n2)o1 +482977,Cc1ccc(-c2c3nnn(Cc4nc(CO[C@H]5CCOC5)ccc4)c3nc(N)n2)o1,408.17786,[M+H]+,20.0,val,Cc1ccc(-c2nc(N)nc3c2nnn3Cc2cccc(CO[C@H]3CCOC3)n2)o1 +482978,Cc1ccc(-c2c3nnn(Cc4nc(CO[C@H]5CCOC5)ccc4)c3nc(N)n2)o1,408.17786,[M+H]+,15.0,val,Cc1ccc(-c2nc(N)nc3c2nnn3Cc2cccc(CO[C@H]3CCOC3)n2)o1 +482979,Cc1ccc(-c2c3nnn(Cc4nc(CO[C@H]5CCOC5)ccc4)c3nc(N)n2)o1,408.17786,[M+H]+,60.0,val,Cc1ccc(-c2nc(N)nc3c2nnn3Cc2cccc(CO[C@H]3CCOC3)n2)o1 +482980,Cc1ccc(-c2c3nnn(Cc4nc(CO[C@H]5CCOC5)ccc4)c3nc(N)n2)o1,408.17786,[M+H]+,30.0,val,Cc1ccc(-c2nc(N)nc3c2nnn3Cc2cccc(CO[C@H]3CCOC3)n2)o1 +482981,Cc1ccc(-c2c3nnn(Cc4nc(CO[C@H]5CCOC5)ccc4)c3nc(N)n2)o1,408.17786,[M+H]+,20.0,val,Cc1ccc(-c2nc(N)nc3c2nnn3Cc2cccc(CO[C@H]3CCOC3)n2)o1 +482982,Cc1ccc(-c2c3nnn(Cc4nc(CO[C@H]5CCOC5)ccc4)c3nc(N)n2)o1,408.17786,[M+H]+,60.0,val,Cc1ccc(-c2nc(N)nc3c2nnn3Cc2cccc(CO[C@H]3CCOC3)n2)o1 +482983,Cc1ccc(-c2c3nnn(Cc4nc(CO[C@H]5CCOC5)ccc4)c3nc(N)n2)o1,408.17786,[M+H]+,20.0,val,Cc1ccc(-c2nc(N)nc3c2nnn3Cc2cccc(CO[C@H]3CCOC3)n2)o1 +482984,NCc1ccccc1CC(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3CC(=O)O)CS[C@H]12,518.0922,[M-H]-,20.0,val,NCc1ccccc1CC(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3CC(=O)O)CS[C@H]12 +482985,NCc1ccccc1CC(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3CC(=O)O)CS[C@H]12,518.0922,[M-H]-,20.0,val,NCc1ccccc1CC(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3CC(=O)O)CS[C@H]12 +482986,NCc1ccccc1CC(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3CC(=O)O)CS[C@H]12,518.0922,[M-H]-,60.0,val,NCc1ccccc1CC(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3CC(=O)O)CS[C@H]12 +482987,NCc1ccccc1CC(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3CC(=O)O)CS[C@H]12,518.0922,[M-H]-,15.0,val,NCc1ccccc1CC(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3CC(=O)O)CS[C@H]12 +482988,NCc1ccccc1CC(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3CC(=O)O)CS[C@H]12,518.0922,[M-H]-,20.0,val,NCc1ccccc1CC(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3CC(=O)O)CS[C@H]12 +482989,NCc1ccccc1CC(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3CC(=O)O)CS[C@H]12,520.10675,[M+H]+,20.0,val,NCc1ccccc1CC(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3CC(=O)O)CS[C@H]12 +482990,NCc1ccccc1CC(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3CC(=O)O)CS[C@H]12,520.10675,[M+H]+,20.0,val,NCc1ccccc1CC(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3CC(=O)O)CS[C@H]12 +482991,NCc1ccccc1CC(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3CC(=O)O)CS[C@H]12,520.10675,[M+H]+,60.0,val,NCc1ccccc1CC(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3CC(=O)O)CS[C@H]12 +482992,NCc1ccccc1CC(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3CC(=O)O)CS[C@H]12,520.10675,[M+H]+,30.0,val,NCc1ccccc1CC(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3CC(=O)O)CS[C@H]12 +482993,NCc1ccccc1CC(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3CC(=O)O)CS[C@H]12,520.10675,[M+H]+,20.0,val,NCc1ccccc1CC(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3CC(=O)O)CS[C@H]12 +482994,NCc1ccccc1CC(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3CC(=O)O)CS[C@H]12,518.0922,[M-H]-,20.0,val,NCc1ccccc1CC(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3CC(=O)O)CS[C@H]12 +482995,NCc1ccccc1CC(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3CC(=O)O)CS[C@H]12,518.0922,[M-H]-,20.0,val,NCc1ccccc1CC(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3CC(=O)O)CS[C@H]12 +482996,NCc1ccccc1CC(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3CC(=O)O)CS[C@H]12,518.0922,[M-H]-,60.0,val,NCc1ccccc1CC(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3CC(=O)O)CS[C@H]12 +482997,NCc1ccccc1CC(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3CC(=O)O)CS[C@H]12,518.0922,[M-H]-,15.0,val,NCc1ccccc1CC(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3CC(=O)O)CS[C@H]12 +482998,NCc1ccccc1CC(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3CC(=O)O)CS[C@H]12,518.0922,[M-H]-,20.0,val,NCc1ccccc1CC(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3CC(=O)O)CS[C@H]12 +482999,NCc1ccccc1CC(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3CC(=O)O)CS[C@H]12,518.0922,[M-H]-,60.0,val,NCc1ccccc1CC(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3CC(=O)O)CS[C@H]12 +483000,NCc1ccccc1CC(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3CC(=O)O)CS[C@H]12,518.0922,[M-H]-,15.0,val,NCc1ccccc1CC(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3CC(=O)O)CS[C@H]12 +483001,NCc1ccccc1CC(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3CC(=O)O)CS[C@H]12,518.0922,[M-H]-,20.0,val,NCc1ccccc1CC(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3CC(=O)O)CS[C@H]12 +483002,NCc1ccccc1CC(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3CC(=O)O)CS[C@H]12,520.10675,[M+H]+,20.0,val,NCc1ccccc1CC(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3CC(=O)O)CS[C@H]12 +483003,NCc1ccccc1CC(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3CC(=O)O)CS[C@H]12,520.10675,[M+H]+,20.0,val,NCc1ccccc1CC(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3CC(=O)O)CS[C@H]12 +483004,NCc1ccccc1CC(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3CC(=O)O)CS[C@H]12,520.10675,[M+H]+,60.0,val,NCc1ccccc1CC(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3CC(=O)O)CS[C@H]12 +483005,NCc1ccccc1CC(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3CC(=O)O)CS[C@H]12,520.10675,[M+H]+,30.0,val,NCc1ccccc1CC(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3CC(=O)O)CS[C@H]12 +483006,NCc1ccccc1CC(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3CC(=O)O)CS[C@H]12,520.10675,[M+H]+,20.0,val,NCc1ccccc1CC(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3CC(=O)O)CS[C@H]12 +483007,NCc1ccccc1CC(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3CC(=O)O)CS[C@H]12,520.10675,[M+H]+,60.0,val,NCc1ccccc1CC(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3CC(=O)O)CS[C@H]12 +483008,NCc1ccccc1CC(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3CC(=O)O)CS[C@H]12,520.10675,[M+H]+,30.0,val,NCc1ccccc1CC(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3CC(=O)O)CS[C@H]12 +483009,NCc1ccccc1CC(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3CC(=O)O)CS[C@H]12,520.10675,[M+H]+,20.0,val,NCc1ccccc1CC(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3CC(=O)O)CS[C@H]12 +483010,Nc1nc(=O)c2c(NCC3CN(c4ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc4)C(=O)N23)[nH]1,470.14297,[M-H]-,20.0,val,Nc1nc(=O)c2c([nH]1)NCC1CN(c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)C(=O)N21 +483011,Nc1nc(=O)c2c(NCC3CN(c4ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc4)C(=O)N23)[nH]1,470.14297,[M-H]-,20.0,val,Nc1nc(=O)c2c([nH]1)NCC1CN(c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)C(=O)N21 +483012,Nc1nc(=O)c2c(NCC3CN(c4ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc4)C(=O)N23)[nH]1,470.14297,[M-H]-,60.0,val,Nc1nc(=O)c2c([nH]1)NCC1CN(c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)C(=O)N21 +483013,Nc1nc(=O)c2c(NCC3CN(c4ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc4)C(=O)N23)[nH]1,470.14297,[M-H]-,30.0,val,Nc1nc(=O)c2c([nH]1)NCC1CN(c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)C(=O)N21 +483014,Nc1nc(=O)c2c(NCC3CN(c4ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc4)C(=O)N23)[nH]1,470.14297,[M-H]-,20.0,val,Nc1nc(=O)c2c([nH]1)NCC1CN(c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)C(=O)N21 +483015,Nc1nc(=O)c2c(NCC3CN(c4ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc4)C(=O)N23)[nH]1,472.15752,[M+H]+,20.0,val,Nc1nc(=O)c2c([nH]1)NCC1CN(c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)C(=O)N21 +483016,Nc1nc(=O)c2c(NCC3CN(c4ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc4)C(=O)N23)[nH]1,472.15752,[M+H]+,20.0,val,Nc1nc(=O)c2c([nH]1)NCC1CN(c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)C(=O)N21 +483017,Nc1nc(=O)c2c(NCC3CN(c4ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc4)C(=O)N23)[nH]1,472.15752,[M+H]+,60.0,val,Nc1nc(=O)c2c([nH]1)NCC1CN(c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)C(=O)N21 +483018,Nc1nc(=O)c2c(NCC3CN(c4ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc4)C(=O)N23)[nH]1,472.15752,[M+H]+,20.0,val,Nc1nc(=O)c2c([nH]1)NCC1CN(c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)C(=O)N21 +483019,Nc1nc(=O)c2c(NCC3CN(c4ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc4)C(=O)N23)[nH]1,472.15752,[M+H]+,45.0,val,Nc1nc(=O)c2c([nH]1)NCC1CN(c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)C(=O)N21 +483020,Nc1nc(=O)c2c(NCC3CN(c4ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc4)C(=O)N23)[nH]1,472.15752,[M+H]+,60.0,val,Nc1nc(=O)c2c([nH]1)NCC1CN(c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)C(=O)N21 +483021,Nc1nc(=O)c2c(NCC3CN(c4ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc4)C(=O)N23)[nH]1,472.15752,[M+H]+,20.0,val,Nc1nc(=O)c2c([nH]1)NCC1CN(c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)C(=O)N21 +483022,Nc1nc(=O)c2c(NCC3CN(c4ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc4)C(=O)N23)[nH]1,472.15752,[M+H]+,45.0,val,Nc1nc(=O)c2c([nH]1)NCC1CN(c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)C(=O)N21 +483023,CCCOc1cc2c(-c3ccccc3S(C)(=O)=O)cc(C(C)=O)n2cc1,372.1264,[M+H]+,20.0,val,CCCOc1ccn2c(C(C)=O)cc(-c3ccccc3S(C)(=O)=O)c2c1 +483024,CCCOc1cc2c(-c3ccccc3S(C)(=O)=O)cc(C(C)=O)n2cc1,372.1264,[M+H]+,20.0,val,CCCOc1ccn2c(C(C)=O)cc(-c3ccccc3S(C)(=O)=O)c2c1 +483025,CCCOc1cc2c(-c3ccccc3S(C)(=O)=O)cc(C(C)=O)n2cc1,372.1264,[M+H]+,30.0,val,CCCOc1ccn2c(C(C)=O)cc(-c3ccccc3S(C)(=O)=O)c2c1 +483026,CCCOc1cc2c(-c3ccccc3S(C)(=O)=O)cc(C(C)=O)n2cc1,372.1264,[M+H]+,60.0,val,CCCOc1ccn2c(C(C)=O)cc(-c3ccccc3S(C)(=O)=O)c2c1 +483027,CCCOc1cc2c(-c3ccccc3S(C)(=O)=O)cc(C(C)=O)n2cc1,372.1264,[M+H]+,20.0,val,CCCOc1ccn2c(C(C)=O)cc(-c3ccccc3S(C)(=O)=O)c2c1 +483028,CCCOc1cc2c(-c3ccccc3S(C)(=O)=O)cc(C(C)=O)n2cc1,372.1264,[M+H]+,45.0,val,CCCOc1ccn2c(C(C)=O)cc(-c3ccccc3S(C)(=O)=O)c2c1 +483029,CCCOc1cc2c(-c3ccccc3S(C)(=O)=O)cc(C(C)=O)n2cc1,372.1264,[M+H]+,60.0,val,CCCOc1ccn2c(C(C)=O)cc(-c3ccccc3S(C)(=O)=O)c2c1 +483030,CCCOc1cc2c(-c3ccccc3S(C)(=O)=O)cc(C(C)=O)n2cc1,372.1264,[M+H]+,20.0,val,CCCOc1ccn2c(C(C)=O)cc(-c3ccccc3S(C)(=O)=O)c2c1 +483031,CN(C)CCN(C(=O)CCc1ccccc1)c1nc2c(Cl)cccc2s1,388.12449,[M+H]+,20.0,val,CN(C)CCN(C(=O)CCc1ccccc1)c1nc2c(Cl)cccc2s1 +483032,CN(C)CCN(C(=O)CCc1ccccc1)c1nc2c(Cl)cccc2s1,388.12449,[M+H]+,20.0,val,CN(C)CCN(C(=O)CCc1ccccc1)c1nc2c(Cl)cccc2s1 +483033,CN(C)CCN(C(=O)CCc1ccccc1)c1nc2c(Cl)cccc2s1,388.12449,[M+H]+,60.0,val,CN(C)CCN(C(=O)CCc1ccccc1)c1nc2c(Cl)cccc2s1 +483034,CN(C)CCN(C(=O)CCc1ccccc1)c1nc2c(Cl)cccc2s1,388.12449,[M+H]+,30.0,val,CN(C)CCN(C(=O)CCc1ccccc1)c1nc2c(Cl)cccc2s1 +483035,CN(C)CCN(C(=O)CCc1ccccc1)c1nc2c(Cl)cccc2s1,388.12449,[M+H]+,20.0,val,CN(C)CCN(C(=O)CCc1ccccc1)c1nc2c(Cl)cccc2s1 +483036,CN(C)CCN(C(=O)CCc1ccccc1)c1nc2c(Cl)cccc2s1,388.12449,[M+H]+,60.0,val,CN(C)CCN(C(=O)CCc1ccccc1)c1nc2c(Cl)cccc2s1 +483037,CN(C)CCN(C(=O)CCc1ccccc1)c1nc2c(Cl)cccc2s1,388.12449,[M+H]+,30.0,val,CN(C)CCN(C(=O)CCc1ccccc1)c1nc2c(Cl)cccc2s1 +483038,CN(C)CCN(C(=O)CCc1ccccc1)c1nc2c(Cl)cccc2s1,388.12449,[M+H]+,20.0,val,CN(C)CCN(C(=O)CCc1ccccc1)c1nc2c(Cl)cccc2s1 +483039,Cc1ccc(S(=O)(=O)N2CCN(Cc3nnnn3-c3ccc(F)c(F)c3)CC2)c(C)c1,483.1187,[M+Cl]-,20.0,val,Cc1ccc(S(=O)(=O)N2CCN(Cc3nnnn3-c3ccc(F)c(F)c3)CC2)c(C)c1 +483040,Cc1ccc(S(=O)(=O)N2CCN(Cc3nnnn3-c3ccc(F)c(F)c3)CC2)c(C)c1,493.1475,[M+FA]-,20.0,val,Cc1ccc(S(=O)(=O)N2CCN(Cc3nnnn3-c3ccc(F)c(F)c3)CC2)c(C)c1 +483041,Cc1ccc(S(=O)(=O)N2CCN(Cc3nnnn3-c3ccc(F)c(F)c3)CC2)c(C)c1,493.1475,[M+FA]-,20.0,val,Cc1ccc(S(=O)(=O)N2CCN(Cc3nnnn3-c3ccc(F)c(F)c3)CC2)c(C)c1 +483042,Cc1ccc(S(=O)(=O)N2CCN(Cc3nnnn3-c3ccc(F)c(F)c3)CC2)c(C)c1,493.1475,[M+FA]-,60.0,val,Cc1ccc(S(=O)(=O)N2CCN(Cc3nnnn3-c3ccc(F)c(F)c3)CC2)c(C)c1 +483043,Cc1ccc(S(=O)(=O)N2CCN(Cc3nnnn3-c3ccc(F)c(F)c3)CC2)c(C)c1,493.1475,[M+FA]-,15.0,val,Cc1ccc(S(=O)(=O)N2CCN(Cc3nnnn3-c3ccc(F)c(F)c3)CC2)c(C)c1 +483044,Cc1ccc(S(=O)(=O)N2CCN(Cc3nnnn3-c3ccc(F)c(F)c3)CC2)c(C)c1,493.1475,[M+FA]-,20.0,val,Cc1ccc(S(=O)(=O)N2CCN(Cc3nnnn3-c3ccc(F)c(F)c3)CC2)c(C)c1 +483045,Cc1ccc(S(=O)(=O)N2CCN(Cc3nnnn3-c3ccc(F)c(F)c3)CC2)c(C)c1,493.1475,[M+FA]-,15.0,val,Cc1ccc(S(=O)(=O)N2CCN(Cc3nnnn3-c3ccc(F)c(F)c3)CC2)c(C)c1 +483046,Cc1ccc(S(=O)(=O)N2CCN(Cc3nnnn3-c3ccc(F)c(F)c3)CC2)c(C)c1,493.1475,[M+FA]-,60.0,val,Cc1ccc(S(=O)(=O)N2CCN(Cc3nnnn3-c3ccc(F)c(F)c3)CC2)c(C)c1 +483047,Cc1ccc(S(=O)(=O)N2CCN(Cc3nnnn3-c3ccc(F)c(F)c3)CC2)c(C)c1,493.1475,[M+FA]-,20.0,val,Cc1ccc(S(=O)(=O)N2CCN(Cc3nnnn3-c3ccc(F)c(F)c3)CC2)c(C)c1 +483048,Cc1ccc(S(=O)(=O)N2CCN(Cc3nnnn3-c3ccc(F)c(F)c3)CC2)c(C)c1,449.15658,[M+H]+,20.0,val,Cc1ccc(S(=O)(=O)N2CCN(Cc3nnnn3-c3ccc(F)c(F)c3)CC2)c(C)c1 +483049,Cc1ccc(S(=O)(=O)N2CCN(Cc3nnnn3-c3ccc(F)c(F)c3)CC2)c(C)c1,449.15658,[M+H]+,20.0,val,Cc1ccc(S(=O)(=O)N2CCN(Cc3nnnn3-c3ccc(F)c(F)c3)CC2)c(C)c1 +483050,Cc1ccc(S(=O)(=O)N2CCN(Cc3nnnn3-c3ccc(F)c(F)c3)CC2)c(C)c1,449.15658,[M+H]+,60.0,val,Cc1ccc(S(=O)(=O)N2CCN(Cc3nnnn3-c3ccc(F)c(F)c3)CC2)c(C)c1 +483051,Cc1ccc(S(=O)(=O)N2CCN(Cc3nnnn3-c3ccc(F)c(F)c3)CC2)c(C)c1,449.15658,[M+H]+,15.0,val,Cc1ccc(S(=O)(=O)N2CCN(Cc3nnnn3-c3ccc(F)c(F)c3)CC2)c(C)c1 +483052,Cc1ccc(S(=O)(=O)N2CCN(Cc3nnnn3-c3ccc(F)c(F)c3)CC2)c(C)c1,449.15658,[M+H]+,20.0,val,Cc1ccc(S(=O)(=O)N2CCN(Cc3nnnn3-c3ccc(F)c(F)c3)CC2)c(C)c1 +483053,Cc1ccc(S(=O)(=O)N2CCN(Cc3nnnn3-c3ccc(F)c(F)c3)CC2)c(C)c1,449.15658,[M+H]+,20.0,val,Cc1ccc(S(=O)(=O)N2CCN(Cc3nnnn3-c3ccc(F)c(F)c3)CC2)c(C)c1 +483054,Cc1ccc(S(=O)(=O)N2CCN(Cc3nnnn3-c3ccc(F)c(F)c3)CC2)c(C)c1,449.15658,[M+H]+,60.0,val,Cc1ccc(S(=O)(=O)N2CCN(Cc3nnnn3-c3ccc(F)c(F)c3)CC2)c(C)c1 +483055,Cc1ccc(S(=O)(=O)N2CCN(Cc3nnnn3-c3ccc(F)c(F)c3)CC2)c(C)c1,449.15658,[M+H]+,15.0,val,Cc1ccc(S(=O)(=O)N2CCN(Cc3nnnn3-c3ccc(F)c(F)c3)CC2)c(C)c1 +483056,O=C(c1nccc(N2CCOCC2)n1)N1CCC(c2nc(C(F)(F)F)ccc2)CC1,422.17984,[M+H]+,20.0,val,O=C(c1nccc(N2CCOCC2)n1)N1CCC(c2cccc(C(F)(F)F)n2)CC1 +483057,O=C(c1nccc(N2CCOCC2)n1)N1CCC(c2nc(C(F)(F)F)ccc2)CC1,422.17984,[M+H]+,20.0,val,O=C(c1nccc(N2CCOCC2)n1)N1CCC(c2cccc(C(F)(F)F)n2)CC1 +483058,O=C(c1nccc(N2CCOCC2)n1)N1CCC(c2nc(C(F)(F)F)ccc2)CC1,422.17984,[M+H]+,60.0,val,O=C(c1nccc(N2CCOCC2)n1)N1CCC(c2cccc(C(F)(F)F)n2)CC1 +483059,O=C(c1nccc(N2CCOCC2)n1)N1CCC(c2nc(C(F)(F)F)ccc2)CC1,422.17984,[M+H]+,20.0,val,O=C(c1nccc(N2CCOCC2)n1)N1CCC(c2cccc(C(F)(F)F)n2)CC1 +483060,O=C(c1nccc(N2CCOCC2)n1)N1CCC(c2nc(C(F)(F)F)ccc2)CC1,422.17984,[M+H]+,60.0,val,O=C(c1nccc(N2CCOCC2)n1)N1CCC(c2cccc(C(F)(F)F)n2)CC1 +483061,Cc1cc(O)c(NC(=O)C2CCCN2C(=O)Cc2ccccc2)cc1,337.15577,[M-H]-,20.0,val,Cc1ccc(NC(=O)C2CCCN2C(=O)Cc2ccccc2)c(O)c1 +483062,Cc1cc(O)c(NC(=O)C2CCCN2C(=O)Cc2ccccc2)cc1,337.15577,[M-H]-,20.0,val,Cc1ccc(NC(=O)C2CCCN2C(=O)Cc2ccccc2)c(O)c1 +483063,Cc1cc(O)c(NC(=O)C2CCCN2C(=O)Cc2ccccc2)cc1,337.15577,[M-H]-,60.0,val,Cc1ccc(NC(=O)C2CCCN2C(=O)Cc2ccccc2)c(O)c1 +483064,Cc1cc(O)c(NC(=O)C2CCCN2C(=O)Cc2ccccc2)cc1,337.15577,[M-H]-,30.0,val,Cc1ccc(NC(=O)C2CCCN2C(=O)Cc2ccccc2)c(O)c1 +483065,Cc1cc(O)c(NC(=O)C2CCCN2C(=O)Cc2ccccc2)cc1,337.15577,[M-H]-,20.0,val,Cc1ccc(NC(=O)C2CCCN2C(=O)Cc2ccccc2)c(O)c1 +483066,Cc1c(C(=O)O)oc(CN2CCC(c3c[nH]c4ccccc34)CC2)c1,337.15577,[M-H]-,20.0,val,Cc1cc(CN2CCC(c3c[nH]c4ccccc34)CC2)oc1C(=O)O +483067,Cc1c(C(=O)O)oc(CN2CCC(c3c[nH]c4ccccc34)CC2)c1,337.15577,[M-H]-,20.0,val,Cc1cc(CN2CCC(c3c[nH]c4ccccc34)CC2)oc1C(=O)O +483068,Cc1c(C(=O)O)oc(CN2CCC(c3c[nH]c4ccccc34)CC2)c1,337.15577,[M-H]-,60.0,val,Cc1cc(CN2CCC(c3c[nH]c4ccccc34)CC2)oc1C(=O)O +483069,Cc1c(C(=O)O)oc(CN2CCC(c3c[nH]c4ccccc34)CC2)c1,337.15577,[M-H]-,30.0,val,Cc1cc(CN2CCC(c3c[nH]c4ccccc34)CC2)oc1C(=O)O +483070,Cc1c(C(=O)O)oc(CN2CCC(c3c[nH]c4ccccc34)CC2)c1,337.15577,[M-H]-,20.0,val,Cc1cc(CN2CCC(c3c[nH]c4ccccc34)CC2)oc1C(=O)O +483071,Cc1ccc(Oc2ccccc2CNC(=O)C2CCNC(=O)C2)cc1,383.16125,[M+FA]-,15.0,val,Cc1ccc(Oc2ccccc2CNC(=O)C2CCNC(=O)C2)cc1 +483072,Cc1ccc(Oc2ccccc2CNC(=O)C2CCNC(=O)C2)cc1,383.16125,[M+FA]-,15.0,val,Cc1ccc(Oc2ccccc2CNC(=O)C2CCNC(=O)C2)cc1 +483073,Cc1ccc(Oc2ccccc2CNC(=O)C2CCNC(=O)C2)cc1,383.16125,[M+FA]-,20.0,val,Cc1ccc(Oc2ccccc2CNC(=O)C2CCNC(=O)C2)cc1 +483074,Cc1ccc(Oc2ccccc2CNC(=O)C2CCNC(=O)C2)cc1,383.16125,[M+FA]-,60.0,val,Cc1ccc(Oc2ccccc2CNC(=O)C2CCNC(=O)C2)cc1 +483075,Cc1ccc(Oc2ccccc2CNC(=O)C2CCNC(=O)C2)cc1,383.16125,[M+FA]-,15.0,val,Cc1ccc(Oc2ccccc2CNC(=O)C2CCNC(=O)C2)cc1 +483076,CNC(=O)c1cccc(CCNC(=O)c2cccc3c2CCOC3)c1,337.15577,[M-H]-,20.0,val,CNC(=O)c1cccc(CCNC(=O)c2cccc3c2CCOC3)c1 +483077,CNC(=O)c1cccc(CCNC(=O)c2cccc3c2CCOC3)c1,337.15577,[M-H]-,20.0,val,CNC(=O)c1cccc(CCNC(=O)c2cccc3c2CCOC3)c1 +483078,CNC(=O)c1cccc(CCNC(=O)c2cccc3c2CCOC3)c1,337.15577,[M-H]-,60.0,val,CNC(=O)c1cccc(CCNC(=O)c2cccc3c2CCOC3)c1 +483079,CNC(=O)c1cccc(CCNC(=O)c2cccc3c2CCOC3)c1,337.15577,[M-H]-,30.0,val,CNC(=O)c1cccc(CCNC(=O)c2cccc3c2CCOC3)c1 +483080,CNC(=O)c1cccc(CCNC(=O)c2cccc3c2CCOC3)c1,337.15577,[M-H]-,20.0,val,CNC(=O)c1cccc(CCNC(=O)c2cccc3c2CCOC3)c1 +483081,CNC(=O)c1cccc(CCNC(=O)c2cccc3c2CCOC3)c1,373.13244,[M+Cl]-,20.0,val,CNC(=O)c1cccc(CCNC(=O)c2cccc3c2CCOC3)c1 +483082,CNC(=O)c1cccc(CCNC(=O)c2cccc3c2CCOC3)c1,383.16125,[M+FA]-,20.0,val,CNC(=O)c1cccc(CCNC(=O)c2cccc3c2CCOC3)c1 +483083,CNC(=O)c1cccc(CCNC(=O)c2cccc3c2CCOC3)c1,383.16125,[M+FA]-,20.0,val,CNC(=O)c1cccc(CCNC(=O)c2cccc3c2CCOC3)c1 +483084,CNC(=O)c1cccc(CCNC(=O)c2cccc3c2CCOC3)c1,383.16125,[M+FA]-,60.0,val,CNC(=O)c1cccc(CCNC(=O)c2cccc3c2CCOC3)c1 +483085,CNC(=O)c1cccc(CCNC(=O)c2cccc3c2CCOC3)c1,383.16125,[M+FA]-,15.0,val,CNC(=O)c1cccc(CCNC(=O)c2cccc3c2CCOC3)c1 +483086,CNC(=O)c1cccc(CCNC(=O)c2cccc3c2CCOC3)c1,383.16125,[M+FA]-,20.0,val,CNC(=O)c1cccc(CCNC(=O)c2cccc3c2CCOC3)c1 +483087,CNC(=O)c1cccc(CCNC(=O)c2cccc3c2CCOC3)c1,383.16125,[M+FA]-,60.0,val,CNC(=O)c1cccc(CCNC(=O)c2cccc3c2CCOC3)c1 +483088,CNC(=O)c1cccc(CCNC(=O)c2cccc3c2CCOC3)c1,383.16125,[M+FA]-,15.0,val,CNC(=O)c1cccc(CCNC(=O)c2cccc3c2CCOC3)c1 +483089,CNC(=O)c1cccc(CCNC(=O)c2cccc3c2CCOC3)c1,383.16125,[M+FA]-,20.0,val,CNC(=O)c1cccc(CCNC(=O)c2cccc3c2CCOC3)c1 +483090,COc1cc(C)cc(CNC(=O)[C@@H]2Cc3ccccc3N2C(C)=O)c1,337.15577,[M-H]-,20.0,val,COc1cc(C)cc(CNC(=O)[C@@H]2Cc3ccccc3N2C(C)=O)c1 +483091,COc1cc(C)cc(CNC(=O)[C@@H]2Cc3ccccc3N2C(C)=O)c1,337.15577,[M-H]-,20.0,val,COc1cc(C)cc(CNC(=O)[C@@H]2Cc3ccccc3N2C(C)=O)c1 +483092,COc1cc(C)cc(CNC(=O)[C@@H]2Cc3ccccc3N2C(C)=O)c1,337.15577,[M-H]-,60.0,val,COc1cc(C)cc(CNC(=O)[C@@H]2Cc3ccccc3N2C(C)=O)c1 +483093,COc1cc(C)cc(CNC(=O)[C@@H]2Cc3ccccc3N2C(C)=O)c1,337.15577,[M-H]-,15.0,val,COc1cc(C)cc(CNC(=O)[C@@H]2Cc3ccccc3N2C(C)=O)c1 +483094,COc1cc(C)cc(CNC(=O)[C@@H]2Cc3ccccc3N2C(C)=O)c1,337.15577,[M-H]-,20.0,val,COc1cc(C)cc(CNC(=O)[C@@H]2Cc3ccccc3N2C(C)=O)c1 +483095,COc1cc(C)cc(CNC(=O)[C@@H]2Cc3ccccc3N2C(C)=O)c1,373.13244,[M+Cl]-,15.0,val,COc1cc(C)cc(CNC(=O)[C@@H]2Cc3ccccc3N2C(C)=O)c1 +483096,COc1cc(C)cc(CNC(=O)[C@@H]2Cc3ccccc3N2C(C)=O)c1,373.13244,[M+Cl]-,60.0,val,COc1cc(C)cc(CNC(=O)[C@@H]2Cc3ccccc3N2C(C)=O)c1 +483097,COc1cc(C)cc(CNC(=O)[C@@H]2Cc3ccccc3N2C(C)=O)c1,373.13244,[M+Cl]-,20.0,val,COc1cc(C)cc(CNC(=O)[C@@H]2Cc3ccccc3N2C(C)=O)c1 +483098,COc1cc(C)cc(CNC(=O)[C@@H]2Cc3ccccc3N2C(C)=O)c1,373.13244,[M+Cl]-,15.0,val,COc1cc(C)cc(CNC(=O)[C@@H]2Cc3ccccc3N2C(C)=O)c1 +483099,COc1cc(C)cc(CNC(=O)[C@@H]2Cc3ccccc3N2C(C)=O)c1,383.16125,[M+FA]-,20.0,val,COc1cc(C)cc(CNC(=O)[C@@H]2Cc3ccccc3N2C(C)=O)c1 +483100,COc1cc(C)cc(CNC(=O)[C@@H]2Cc3ccccc3N2C(C)=O)c1,383.16125,[M+FA]-,20.0,val,COc1cc(C)cc(CNC(=O)[C@@H]2Cc3ccccc3N2C(C)=O)c1 +483101,COc1cc(C)cc(CNC(=O)[C@@H]2Cc3ccccc3N2C(C)=O)c1,383.16125,[M+FA]-,60.0,val,COc1cc(C)cc(CNC(=O)[C@@H]2Cc3ccccc3N2C(C)=O)c1 +483102,COc1cc(C)cc(CNC(=O)[C@@H]2Cc3ccccc3N2C(C)=O)c1,383.16125,[M+FA]-,15.0,val,COc1cc(C)cc(CNC(=O)[C@@H]2Cc3ccccc3N2C(C)=O)c1 +483103,COc1cc(C)cc(CNC(=O)[C@@H]2Cc3ccccc3N2C(C)=O)c1,383.16125,[M+FA]-,20.0,val,COc1cc(C)cc(CNC(=O)[C@@H]2Cc3ccccc3N2C(C)=O)c1 +483104,COc1cccc(C(CNC(C)=O)c2c[nH]c3ccccc23)c1OC,337.15577,[M-H]-,20.0,val,COc1cccc(C(CNC(C)=O)c2c[nH]c3ccccc23)c1OC +483105,COc1cccc(C(CNC(C)=O)c2c[nH]c3ccccc23)c1OC,337.15577,[M-H]-,20.0,val,COc1cccc(C(CNC(C)=O)c2c[nH]c3ccccc23)c1OC +483106,COc1cccc(C(CNC(C)=O)c2c[nH]c3ccccc23)c1OC,337.15577,[M-H]-,60.0,val,COc1cccc(C(CNC(C)=O)c2c[nH]c3ccccc23)c1OC +483107,COc1cccc(C(CNC(C)=O)c2c[nH]c3ccccc23)c1OC,337.15577,[M-H]-,30.0,val,COc1cccc(C(CNC(C)=O)c2c[nH]c3ccccc23)c1OC +483108,COc1cccc(C(CNC(C)=O)c2c[nH]c3ccccc23)c1OC,337.15577,[M-H]-,20.0,val,COc1cccc(C(CNC(C)=O)c2c[nH]c3ccccc23)c1OC +483109,O=C(O)C12CCC(C(=O)NCCc3cc4ccccc4nc3)(CC1)C2,337.15577,[M-H]-,20.0,val,O=C(O)C12CCC(C(=O)NCCc3cnc4ccccc4c3)(CC1)C2 +483110,O=C(O)C12CCC(C(=O)NCCc3cc4ccccc4nc3)(CC1)C2,337.15577,[M-H]-,20.0,val,O=C(O)C12CCC(C(=O)NCCc3cnc4ccccc4c3)(CC1)C2 +483111,O=C(O)C12CCC(C(=O)NCCc3cc4ccccc4nc3)(CC1)C2,337.15577,[M-H]-,60.0,val,O=C(O)C12CCC(C(=O)NCCc3cnc4ccccc4c3)(CC1)C2 +483112,O=C(O)C12CCC(C(=O)NCCc3cc4ccccc4nc3)(CC1)C2,337.15577,[M-H]-,20.0,val,O=C(O)C12CCC(C(=O)NCCc3cnc4ccccc4c3)(CC1)C2 +483113,O=C(O)C12CCC(C(=O)NCCc3cc4ccccc4nc3)(CC1)C2,337.15577,[M-H]-,45.0,val,O=C(O)C12CCC(C(=O)NCCc3cnc4ccccc4c3)(CC1)C2 +483114,O=C(O)C12CCC(C(=O)NCCc3cc4ccccc4nc3)(CC1)C2,383.16125,[M+FA]-,20.0,val,O=C(O)C12CCC(C(=O)NCCc3cnc4ccccc4c3)(CC1)C2 +483115,O=C(O)C12CCC(C(=O)NCCc3cc4ccccc4nc3)(CC1)C2,383.16125,[M+FA]-,20.0,val,O=C(O)C12CCC(C(=O)NCCc3cnc4ccccc4c3)(CC1)C2 +483116,O=C(O)C12CCC(C(=O)NCCc3cc4ccccc4nc3)(CC1)C2,383.16125,[M+FA]-,60.0,val,O=C(O)C12CCC(C(=O)NCCc3cnc4ccccc4c3)(CC1)C2 +483117,O=C(O)C12CCC(C(=O)NCCc3cc4ccccc4nc3)(CC1)C2,383.16125,[M+FA]-,15.0,val,O=C(O)C12CCC(C(=O)NCCc3cnc4ccccc4c3)(CC1)C2 +483118,O=C(O)C12CCC(C(=O)NCCc3cc4ccccc4nc3)(CC1)C2,383.16125,[M+FA]-,20.0,val,O=C(O)C12CCC(C(=O)NCCc3cnc4ccccc4c3)(CC1)C2 +483119,O=C(CN1C(=O)CCCc2ccccc21)NCCOc1ccccc1,339.17032,[M+H]+,20.0,val,O=C(CN1C(=O)CCCc2ccccc21)NCCOc1ccccc1 +483120,O=C(CN1C(=O)CCCc2ccccc21)NCCOc1ccccc1,339.17032,[M+H]+,20.0,val,O=C(CN1C(=O)CCCc2ccccc21)NCCOc1ccccc1 +483121,O=C(CN1C(=O)CCCc2ccccc21)NCCOc1ccccc1,339.17032,[M+H]+,60.0,val,O=C(CN1C(=O)CCCc2ccccc21)NCCOc1ccccc1 +483122,O=C(CN1C(=O)CCCc2ccccc21)NCCOc1ccccc1,339.17032,[M+H]+,15.0,val,O=C(CN1C(=O)CCCc2ccccc21)NCCOc1ccccc1 +483123,O=C(CN1C(=O)CCCc2ccccc21)NCCOc1ccccc1,339.17032,[M+H]+,20.0,val,O=C(CN1C(=O)CCCc2ccccc21)NCCOc1ccccc1 +483124,CNC(=O)C1CN(C(=O)Cc2c(C)ccc(C)c2)c2ccccc2O1,339.17032,[M+H]+,20.0,val,CNC(=O)C1CN(C(=O)Cc2cc(C)ccc2C)c2ccccc2O1 +483125,CNC(=O)C1CN(C(=O)Cc2c(C)ccc(C)c2)c2ccccc2O1,339.17032,[M+H]+,20.0,val,CNC(=O)C1CN(C(=O)Cc2cc(C)ccc2C)c2ccccc2O1 +483126,CNC(=O)C1CN(C(=O)Cc2c(C)ccc(C)c2)c2ccccc2O1,339.17032,[M+H]+,60.0,val,CNC(=O)C1CN(C(=O)Cc2cc(C)ccc2C)c2ccccc2O1 +483127,CNC(=O)C1CN(C(=O)Cc2c(C)ccc(C)c2)c2ccccc2O1,339.17032,[M+H]+,15.0,val,CNC(=O)C1CN(C(=O)Cc2cc(C)ccc2C)c2ccccc2O1 +483128,CNC(=O)C1CN(C(=O)Cc2c(C)ccc(C)c2)c2ccccc2O1,339.17032,[M+H]+,20.0,val,CNC(=O)C1CN(C(=O)Cc2cc(C)ccc2C)c2ccccc2O1 +483129,CNC(=O)C1CN(C(=O)Cc2c(C)ccc(C)c2)c2ccccc2O1,339.17032,[M+H]+,60.0,val,CNC(=O)C1CN(C(=O)Cc2cc(C)ccc2C)c2ccccc2O1 +483130,CNC(=O)C1CN(C(=O)Cc2c(C)ccc(C)c2)c2ccccc2O1,339.17032,[M+H]+,15.0,val,CNC(=O)C1CN(C(=O)Cc2cc(C)ccc2C)c2ccccc2O1 +483131,CNC(=O)C1CN(C(=O)Cc2c(C)ccc(C)c2)c2ccccc2O1,339.17032,[M+H]+,20.0,val,CNC(=O)C1CN(C(=O)Cc2cc(C)ccc2C)c2ccccc2O1 +483132,CNC(=O)C1CN(C(=O)Cc2c(C)ccc(C)c2)c2ccccc2O1,356.19687,[M+NH4]+,20.0,val,CNC(=O)C1CN(C(=O)Cc2cc(C)ccc2C)c2ccccc2O1 +483133,CNC(=O)C1CN(C(=O)Cc2c(C)ccc(C)c2)c2ccccc2O1,356.19687,[M+NH4]+,20.0,val,CNC(=O)C1CN(C(=O)Cc2cc(C)ccc2C)c2ccccc2O1 +483134,CNC(=O)C1CN(C(=O)Cc2c(C)ccc(C)c2)c2ccccc2O1,356.19687,[M+NH4]+,60.0,val,CNC(=O)C1CN(C(=O)Cc2cc(C)ccc2C)c2ccccc2O1 +483135,CNC(=O)C1CN(C(=O)Cc2c(C)ccc(C)c2)c2ccccc2O1,356.19687,[M+NH4]+,20.0,val,CNC(=O)C1CN(C(=O)Cc2cc(C)ccc2C)c2ccccc2O1 +483136,CNC(=O)C1CN(C(=O)Cc2c(C)ccc(C)c2)c2ccccc2O1,356.19687,[M+NH4]+,45.0,val,CNC(=O)C1CN(C(=O)Cc2cc(C)ccc2C)c2ccccc2O1 +483137,CNC(=O)C1CN(C(=O)Cc2c(C)ccc(C)c2)c2ccccc2O1,361.15226,[M+Na]+,45.0,val,CNC(=O)C1CN(C(=O)Cc2cc(C)ccc2C)c2ccccc2O1 +483138,CNC(=O)C1CN(C(=O)Cc2c(C)ccc(C)c2)c2ccccc2O1,361.15226,[M+Na]+,20.0,val,CNC(=O)C1CN(C(=O)Cc2cc(C)ccc2C)c2ccccc2O1 +483139,COc1cc(C)cc(CNC(=O)[C@@H]2Cc3ccccc3N2C(C)=O)c1,339.17032,[M+H]+,20.0,val,COc1cc(C)cc(CNC(=O)[C@@H]2Cc3ccccc3N2C(C)=O)c1 +483140,COc1cc(C)cc(CNC(=O)[C@@H]2Cc3ccccc3N2C(C)=O)c1,339.17032,[M+H]+,20.0,val,COc1cc(C)cc(CNC(=O)[C@@H]2Cc3ccccc3N2C(C)=O)c1 +483141,COc1cc(C)cc(CNC(=O)[C@@H]2Cc3ccccc3N2C(C)=O)c1,339.17032,[M+H]+,60.0,val,COc1cc(C)cc(CNC(=O)[C@@H]2Cc3ccccc3N2C(C)=O)c1 +483142,COc1cc(C)cc(CNC(=O)[C@@H]2Cc3ccccc3N2C(C)=O)c1,339.17032,[M+H]+,15.0,val,COc1cc(C)cc(CNC(=O)[C@@H]2Cc3ccccc3N2C(C)=O)c1 +483143,COc1cc(C)cc(CNC(=O)[C@@H]2Cc3ccccc3N2C(C)=O)c1,339.17032,[M+H]+,20.0,val,COc1cc(C)cc(CNC(=O)[C@@H]2Cc3ccccc3N2C(C)=O)c1 +483144,Cc1cc(O)c(NC(=O)C2CCCN2C(=O)Cc2ccccc2)cc1,339.17032,[M+H]+,20.0,val,Cc1ccc(NC(=O)C2CCCN2C(=O)Cc2ccccc2)c(O)c1 +483145,Cc1cc(O)c(NC(=O)C2CCCN2C(=O)Cc2ccccc2)cc1,339.17032,[M+H]+,20.0,val,Cc1ccc(NC(=O)C2CCCN2C(=O)Cc2ccccc2)c(O)c1 +483146,Cc1cc(O)c(NC(=O)C2CCCN2C(=O)Cc2ccccc2)cc1,339.17032,[M+H]+,60.0,val,Cc1ccc(NC(=O)C2CCCN2C(=O)Cc2ccccc2)c(O)c1 +483147,Cc1cc(O)c(NC(=O)C2CCCN2C(=O)Cc2ccccc2)cc1,339.17032,[M+H]+,15.0,val,Cc1ccc(NC(=O)C2CCCN2C(=O)Cc2ccccc2)c(O)c1 +483148,Cc1cc(O)c(NC(=O)C2CCCN2C(=O)Cc2ccccc2)cc1,339.17032,[M+H]+,20.0,val,Cc1ccc(NC(=O)C2CCCN2C(=O)Cc2ccccc2)c(O)c1 +483149,CNC(=O)c1cccc(CCNC(=O)c2cccc3c2CCOC3)c1,339.17032,[M+H]+,20.0,val,CNC(=O)c1cccc(CCNC(=O)c2cccc3c2CCOC3)c1 +483150,CNC(=O)c1cccc(CCNC(=O)c2cccc3c2CCOC3)c1,339.17032,[M+H]+,20.0,val,CNC(=O)c1cccc(CCNC(=O)c2cccc3c2CCOC3)c1 +483151,CNC(=O)c1cccc(CCNC(=O)c2cccc3c2CCOC3)c1,339.17032,[M+H]+,60.0,val,CNC(=O)c1cccc(CCNC(=O)c2cccc3c2CCOC3)c1 +483152,CNC(=O)c1cccc(CCNC(=O)c2cccc3c2CCOC3)c1,339.17032,[M+H]+,15.0,val,CNC(=O)c1cccc(CCNC(=O)c2cccc3c2CCOC3)c1 +483153,CNC(=O)c1cccc(CCNC(=O)c2cccc3c2CCOC3)c1,339.17032,[M+H]+,20.0,val,CNC(=O)c1cccc(CCNC(=O)c2cccc3c2CCOC3)c1 +483154,Cc1c(C(=O)O)oc(CN2CCC(c3c[nH]c4ccccc34)CC2)c1,339.17032,[M+H]+,20.0,val,Cc1cc(CN2CCC(c3c[nH]c4ccccc34)CC2)oc1C(=O)O +483155,Cc1c(C(=O)O)oc(CN2CCC(c3c[nH]c4ccccc34)CC2)c1,339.17032,[M+H]+,20.0,val,Cc1cc(CN2CCC(c3c[nH]c4ccccc34)CC2)oc1C(=O)O +483156,Cc1c(C(=O)O)oc(CN2CCC(c3c[nH]c4ccccc34)CC2)c1,339.17032,[M+H]+,60.0,val,Cc1cc(CN2CCC(c3c[nH]c4ccccc34)CC2)oc1C(=O)O +483157,Cc1c(C(=O)O)oc(CN2CCC(c3c[nH]c4ccccc34)CC2)c1,339.17032,[M+H]+,30.0,val,Cc1cc(CN2CCC(c3c[nH]c4ccccc34)CC2)oc1C(=O)O +483158,Cc1c(C(=O)O)oc(CN2CCC(c3c[nH]c4ccccc34)CC2)c1,339.17032,[M+H]+,20.0,val,Cc1cc(CN2CCC(c3c[nH]c4ccccc34)CC2)oc1C(=O)O +483159,O=C(O)C12CCC(C(=O)NCCc3cc4ccccc4nc3)(CC1)C2,339.17032,[M+H]+,20.0,val,O=C(O)C12CCC(C(=O)NCCc3cnc4ccccc4c3)(CC1)C2 +483160,O=C(O)C12CCC(C(=O)NCCc3cc4ccccc4nc3)(CC1)C2,339.17032,[M+H]+,20.0,val,O=C(O)C12CCC(C(=O)NCCc3cnc4ccccc4c3)(CC1)C2 +483161,O=C(O)C12CCC(C(=O)NCCc3cc4ccccc4nc3)(CC1)C2,339.17032,[M+H]+,60.0,val,O=C(O)C12CCC(C(=O)NCCc3cnc4ccccc4c3)(CC1)C2 +483162,O=C(O)C12CCC(C(=O)NCCc3cc4ccccc4nc3)(CC1)C2,339.17032,[M+H]+,20.0,val,O=C(O)C12CCC(C(=O)NCCc3cnc4ccccc4c3)(CC1)C2 +483163,O=C(O)C12CCC(C(=O)NCCc3cc4ccccc4nc3)(CC1)C2,339.17032,[M+H]+,45.0,val,O=C(O)C12CCC(C(=O)NCCc3cnc4ccccc4c3)(CC1)C2 +483164,O=C(O)C12CCC(C(=O)NCCc3cc4ccccc4nc3)(CC1)C2,339.17032,[M+H]+,60.0,val,O=C(O)C12CCC(C(=O)NCCc3cnc4ccccc4c3)(CC1)C2 +483165,O=C(O)C12CCC(C(=O)NCCc3cc4ccccc4nc3)(CC1)C2,339.17032,[M+H]+,20.0,val,O=C(O)C12CCC(C(=O)NCCc3cnc4ccccc4c3)(CC1)C2 +483166,O=C(O)C12CCC(C(=O)NCCc3cc4ccccc4nc3)(CC1)C2,339.17032,[M+H]+,45.0,val,O=C(O)C12CCC(C(=O)NCCc3cnc4ccccc4c3)(CC1)C2 +483167,COc1cccc(C(CNC(C)=O)c2c[nH]c3ccccc23)c1OC,339.17032,[M+H]+,20.0,val,COc1cccc(C(CNC(C)=O)c2c[nH]c3ccccc23)c1OC +483168,COc1cccc(C(CNC(C)=O)c2c[nH]c3ccccc23)c1OC,339.17032,[M+H]+,20.0,val,COc1cccc(C(CNC(C)=O)c2c[nH]c3ccccc23)c1OC +483169,COc1cccc(C(CNC(C)=O)c2c[nH]c3ccccc23)c1OC,339.17032,[M+H]+,60.0,val,COc1cccc(C(CNC(C)=O)c2c[nH]c3ccccc23)c1OC +483170,COc1cccc(C(CNC(C)=O)c2c[nH]c3ccccc23)c1OC,339.17032,[M+H]+,15.0,val,COc1cccc(C(CNC(C)=O)c2c[nH]c3ccccc23)c1OC +483171,COc1cccc(C(CNC(C)=O)c2c[nH]c3ccccc23)c1OC,339.17032,[M+H]+,20.0,val,COc1cccc(C(CNC(C)=O)c2c[nH]c3ccccc23)c1OC +483172,Cc1ccc(Oc2ccccc2CNC(=O)C2CCNC(=O)C2)cc1,339.17032,[M+H]+,15.0,val,Cc1ccc(Oc2ccccc2CNC(=O)C2CCNC(=O)C2)cc1 +483173,Cc1ccc(Oc2ccccc2CNC(=O)C2CCNC(=O)C2)cc1,339.17032,[M+H]+,15.0,val,Cc1ccc(Oc2ccccc2CNC(=O)C2CCNC(=O)C2)cc1 +483174,Cc1ccc(Oc2ccccc2CNC(=O)C2CCNC(=O)C2)cc1,339.17032,[M+H]+,20.0,val,Cc1ccc(Oc2ccccc2CNC(=O)C2CCNC(=O)C2)cc1 +483175,Cc1ccc(Oc2ccccc2CNC(=O)C2CCNC(=O)C2)cc1,339.17032,[M+H]+,60.0,val,Cc1ccc(Oc2ccccc2CNC(=O)C2CCNC(=O)C2)cc1 +483176,Cc1ccc(Oc2ccccc2CNC(=O)C2CCNC(=O)C2)cc1,339.17032,[M+H]+,15.0,val,Cc1ccc(Oc2ccccc2CNC(=O)C2CCNC(=O)C2)cc1 +483177,CN(C(=O)c1cc2c(c3ccccc3oc2=O)n1C)C1CCCCC1,339.17032,[M+H]+,20.0,val,CN(C(=O)c1cc2c(=O)oc3ccccc3c2n1C)C1CCCCC1 +483178,CN(C(=O)c1cc2c(c3ccccc3oc2=O)n1C)C1CCCCC1,339.17032,[M+H]+,20.0,val,CN(C(=O)c1cc2c(=O)oc3ccccc3c2n1C)C1CCCCC1 +483179,CN(C(=O)c1cc2c(c3ccccc3oc2=O)n1C)C1CCCCC1,339.17032,[M+H]+,60.0,val,CN(C(=O)c1cc2c(=O)oc3ccccc3c2n1C)C1CCCCC1 +483180,CN(C(=O)c1cc2c(c3ccccc3oc2=O)n1C)C1CCCCC1,339.17032,[M+H]+,20.0,val,CN(C(=O)c1cc2c(=O)oc3ccccc3c2n1C)C1CCCCC1 +483181,CN(C(=O)c1cc2c(c3ccccc3oc2=O)n1C)C1CCCCC1,339.17032,[M+H]+,45.0,val,CN(C(=O)c1cc2c(=O)oc3ccccc3c2n1C)C1CCCCC1 +483182,COc1cc2c(cc1)[C@H]1CC[N@@+]3([O-])CC=C[C@]45CC[C@@H]1[C@@]43N2C(=O)C5,339.17032,[M+H]+,20.0,val,COc1ccc2c(c1)N1C(=O)C[C@@]34C=CC[N@+]5([O-])CC[C@H]2[C@H](CC3)[C@@]145 +483183,COc1cc2c(cc1)[C@H]1CC[N@@+]3([O-])CC=C[C@]45CC[C@@H]1[C@@]43N2C(=O)C5,339.17032,[M+H]+,20.0,val,COc1ccc2c(c1)N1C(=O)C[C@@]34C=CC[N@+]5([O-])CC[C@H]2[C@H](CC3)[C@@]145 +483184,COc1cc2c(cc1)[C@H]1CC[N@@+]3([O-])CC=C[C@]45CC[C@@H]1[C@@]43N2C(=O)C5,339.17032,[M+H]+,60.0,val,COc1ccc2c(c1)N1C(=O)C[C@@]34C=CC[N@+]5([O-])CC[C@H]2[C@H](CC3)[C@@]145 +483185,COc1cc2c(cc1)[C@H]1CC[N@@+]3([O-])CC=C[C@]45CC[C@@H]1[C@@]43N2C(=O)C5,339.17032,[M+H]+,20.0,val,COc1ccc2c(c1)N1C(=O)C[C@@]34C=CC[N@+]5([O-])CC[C@H]2[C@H](CC3)[C@@]145 +483186,COc1cc2c(cc1)[C@H]1CC[N@@+]3([O-])CC=C[C@]45CC[C@@H]1[C@@]43N2C(=O)C5,339.17032,[M+H]+,45.0,val,COc1ccc2c(c1)N1C(=O)C[C@@]34C=CC[N@+]5([O-])CC[C@H]2[C@H](CC3)[C@@]145 +483187,COc1cc2c(cc1)[C@H]1CC[N@@+]3([O-])CC=C[C@]45CC[C@@H]1[C@@]43N2C(=O)C5,339.17032,[M+H]+,60.0,val,COc1ccc2c(c1)N1C(=O)C[C@@]34C=CC[N@+]5([O-])CC[C@H]2[C@H](CC3)[C@@]145 +483188,COc1cc2c(cc1)[C@H]1CC[N@@+]3([O-])CC=C[C@]45CC[C@@H]1[C@@]43N2C(=O)C5,339.17032,[M+H]+,20.0,val,COc1ccc2c(c1)N1C(=O)C[C@@]34C=CC[N@+]5([O-])CC[C@H]2[C@H](CC3)[C@@]145 +483189,COc1cc2c(cc1)[C@H]1CC[N@@+]3([O-])CC=C[C@]45CC[C@@H]1[C@@]43N2C(=O)C5,339.17032,[M+H]+,45.0,val,COc1ccc2c(c1)N1C(=O)C[C@@]34C=CC[N@+]5([O-])CC[C@H]2[C@H](CC3)[C@@]145 +483190,Cc1ccc(NC(=O)COc2ccccc2C)cc1NC(=O)C1CC1,337.15577,[M-H]-,20.0,val,Cc1ccc(NC(=O)COc2ccccc2C)cc1NC(=O)C1CC1 +483191,Cc1ccc(NC(=O)COc2ccccc2C)cc1NC(=O)C1CC1,337.15577,[M-H]-,20.0,val,Cc1ccc(NC(=O)COc2ccccc2C)cc1NC(=O)C1CC1 +483192,Cc1ccc(NC(=O)COc2ccccc2C)cc1NC(=O)C1CC1,337.15577,[M-H]-,60.0,val,Cc1ccc(NC(=O)COc2ccccc2C)cc1NC(=O)C1CC1 +483193,Cc1ccc(NC(=O)COc2ccccc2C)cc1NC(=O)C1CC1,337.15577,[M-H]-,30.0,val,Cc1ccc(NC(=O)COc2ccccc2C)cc1NC(=O)C1CC1 +483194,Cc1ccc(NC(=O)COc2ccccc2C)cc1NC(=O)C1CC1,337.15577,[M-H]-,20.0,val,Cc1ccc(NC(=O)COc2ccccc2C)cc1NC(=O)C1CC1 +483195,Cc1ccc(NC(=O)COc2ccccc2C)cc1NC(=O)C1CC1,337.15577,[M-H]-,30.0,val,Cc1ccc(NC(=O)COc2ccccc2C)cc1NC(=O)C1CC1 +483196,Cc1ccc(NC(=O)COc2ccccc2C)cc1NC(=O)C1CC1,337.15577,[M-H]-,60.0,val,Cc1ccc(NC(=O)COc2ccccc2C)cc1NC(=O)C1CC1 +483197,Cc1ccc(NC(=O)COc2ccccc2C)cc1NC(=O)C1CC1,337.15577,[M-H]-,20.0,val,Cc1ccc(NC(=O)COc2ccccc2C)cc1NC(=O)C1CC1 +483198,Cc1ccc(NC(=O)COc2ccccc2C)cc1NC(=O)C1CC1,373.13244,[M+Cl]-,20.0,val,Cc1ccc(NC(=O)COc2ccccc2C)cc1NC(=O)C1CC1 +483199,Cc1ccc(NC(=O)COc2ccccc2C)cc1NC(=O)C1CC1,373.13244,[M+Cl]-,20.0,val,Cc1ccc(NC(=O)COc2ccccc2C)cc1NC(=O)C1CC1 +483200,Cc1ccc(NC(=O)COc2ccccc2C)cc1NC(=O)C1CC1,383.16125,[M+FA]-,20.0,val,Cc1ccc(NC(=O)COc2ccccc2C)cc1NC(=O)C1CC1 +483201,Cc1ccc(NC(=O)COc2ccccc2C)cc1NC(=O)C1CC1,383.16125,[M+FA]-,20.0,val,Cc1ccc(NC(=O)COc2ccccc2C)cc1NC(=O)C1CC1 +483202,Cc1ccc(NC(=O)COc2ccccc2C)cc1NC(=O)C1CC1,383.16125,[M+FA]-,60.0,val,Cc1ccc(NC(=O)COc2ccccc2C)cc1NC(=O)C1CC1 +483203,Cc1ccc(NC(=O)COc2ccccc2C)cc1NC(=O)C1CC1,383.16125,[M+FA]-,15.0,val,Cc1ccc(NC(=O)COc2ccccc2C)cc1NC(=O)C1CC1 +483204,Cc1ccc(NC(=O)COc2ccccc2C)cc1NC(=O)C1CC1,383.16125,[M+FA]-,20.0,val,Cc1ccc(NC(=O)COc2ccccc2C)cc1NC(=O)C1CC1 +483205,Cc1ccccc1OCC(=O)NCC1CC(=O)N(c2ccccc2)C1,337.15577,[M-H]-,20.0,val,Cc1ccccc1OCC(=O)NCC1CC(=O)N(c2ccccc2)C1 +483206,Cc1ccccc1OCC(=O)NCC1CC(=O)N(c2ccccc2)C1,337.15577,[M-H]-,20.0,val,Cc1ccccc1OCC(=O)NCC1CC(=O)N(c2ccccc2)C1 +483207,Cc1ccccc1OCC(=O)NCC1CC(=O)N(c2ccccc2)C1,337.15577,[M-H]-,60.0,val,Cc1ccccc1OCC(=O)NCC1CC(=O)N(c2ccccc2)C1 +483208,Cc1ccccc1OCC(=O)NCC1CC(=O)N(c2ccccc2)C1,337.15577,[M-H]-,30.0,val,Cc1ccccc1OCC(=O)NCC1CC(=O)N(c2ccccc2)C1 +483209,Cc1ccccc1OCC(=O)NCC1CC(=O)N(c2ccccc2)C1,337.15577,[M-H]-,20.0,val,Cc1ccccc1OCC(=O)NCC1CC(=O)N(c2ccccc2)C1 +483210,Cc1ccccc1OCC(=O)NCC1CC(=O)N(c2ccccc2)C1,337.15577,[M-H]-,30.0,val,Cc1ccccc1OCC(=O)NCC1CC(=O)N(c2ccccc2)C1 +483211,Cc1ccccc1OCC(=O)NCC1CC(=O)N(c2ccccc2)C1,337.15577,[M-H]-,60.0,val,Cc1ccccc1OCC(=O)NCC1CC(=O)N(c2ccccc2)C1 +483212,Cc1ccccc1OCC(=O)NCC1CC(=O)N(c2ccccc2)C1,337.15577,[M-H]-,20.0,val,Cc1ccccc1OCC(=O)NCC1CC(=O)N(c2ccccc2)C1 +483213,Cc1ccccc1OCC(=O)NCC1CC(=O)N(c2ccccc2)C1,373.13244,[M+Cl]-,15.0,val,Cc1ccccc1OCC(=O)NCC1CC(=O)N(c2ccccc2)C1 +483214,Cc1ccccc1OCC(=O)NCC1CC(=O)N(c2ccccc2)C1,373.13244,[M+Cl]-,15.0,val,Cc1ccccc1OCC(=O)NCC1CC(=O)N(c2ccccc2)C1 +483215,Cc1ccccc1OCC(=O)NCC1CC(=O)N(c2ccccc2)C1,373.13244,[M+Cl]-,20.0,val,Cc1ccccc1OCC(=O)NCC1CC(=O)N(c2ccccc2)C1 +483216,Cc1ccccc1OCC(=O)NCC1CC(=O)N(c2ccccc2)C1,373.13244,[M+Cl]-,60.0,val,Cc1ccccc1OCC(=O)NCC1CC(=O)N(c2ccccc2)C1 +483217,Cc1ccccc1OCC(=O)NCC1CC(=O)N(c2ccccc2)C1,373.13244,[M+Cl]-,15.0,val,Cc1ccccc1OCC(=O)NCC1CC(=O)N(c2ccccc2)C1 +483218,Cc1ccccc1OCC(=O)NCC1CC(=O)N(c2ccccc2)C1,383.16125,[M+FA]-,20.0,val,Cc1ccccc1OCC(=O)NCC1CC(=O)N(c2ccccc2)C1 +483219,Cc1ccccc1OCC(=O)NCC1CC(=O)N(c2ccccc2)C1,383.16125,[M+FA]-,20.0,val,Cc1ccccc1OCC(=O)NCC1CC(=O)N(c2ccccc2)C1 +483220,Cc1ccccc1OCC(=O)NCC1CC(=O)N(c2ccccc2)C1,383.16125,[M+FA]-,60.0,val,Cc1ccccc1OCC(=O)NCC1CC(=O)N(c2ccccc2)C1 +483221,Cc1ccccc1OCC(=O)NCC1CC(=O)N(c2ccccc2)C1,383.16125,[M+FA]-,15.0,val,Cc1ccccc1OCC(=O)NCC1CC(=O)N(c2ccccc2)C1 +483222,Cc1ccccc1OCC(=O)NCC1CC(=O)N(c2ccccc2)C1,383.16125,[M+FA]-,20.0,val,Cc1ccccc1OCC(=O)NCC1CC(=O)N(c2ccccc2)C1 +483223,Cc1ccccc1OCC(=O)NCC1CC(=O)N(c2ccccc2)C1,383.16125,[M+FA]-,20.0,val,Cc1ccccc1OCC(=O)NCC1CC(=O)N(c2ccccc2)C1 +483224,Cc1ccccc1OCC(=O)NCC1CC(=O)N(c2ccccc2)C1,383.16125,[M+FA]-,60.0,val,Cc1ccccc1OCC(=O)NCC1CC(=O)N(c2ccccc2)C1 +483225,Cc1ccccc1OCC(=O)NCC1CC(=O)N(c2ccccc2)C1,383.16125,[M+FA]-,15.0,val,Cc1ccccc1OCC(=O)NCC1CC(=O)N(c2ccccc2)C1 +483226,CCOc1ccc(CC(=O)Nc2cccc(N3CCCC3=O)c2)cc1,337.15577,[M-H]-,20.0,val,CCOc1ccc(CC(=O)Nc2cccc(N3CCCC3=O)c2)cc1 +483227,CCOc1ccc(CC(=O)Nc2cccc(N3CCCC3=O)c2)cc1,337.15577,[M-H]-,20.0,val,CCOc1ccc(CC(=O)Nc2cccc(N3CCCC3=O)c2)cc1 +483228,CCOc1ccc(CC(=O)Nc2cccc(N3CCCC3=O)c2)cc1,337.15577,[M-H]-,60.0,val,CCOc1ccc(CC(=O)Nc2cccc(N3CCCC3=O)c2)cc1 +483229,CCOc1ccc(CC(=O)Nc2cccc(N3CCCC3=O)c2)cc1,337.15577,[M-H]-,30.0,val,CCOc1ccc(CC(=O)Nc2cccc(N3CCCC3=O)c2)cc1 +483230,CCOc1ccc(CC(=O)Nc2cccc(N3CCCC3=O)c2)cc1,337.15577,[M-H]-,20.0,val,CCOc1ccc(CC(=O)Nc2cccc(N3CCCC3=O)c2)cc1 +483231,CCOc1ccc(CC(=O)Nc2cccc(N3CCCC3=O)c2)cc1,383.16125,[M+FA]-,20.0,val,CCOc1ccc(CC(=O)Nc2cccc(N3CCCC3=O)c2)cc1 +483232,CCOc1ccc(CC(=O)Nc2cccc(N3CCCC3=O)c2)cc1,383.16125,[M+FA]-,20.0,val,CCOc1ccc(CC(=O)Nc2cccc(N3CCCC3=O)c2)cc1 +483233,CCOc1ccc(CC(=O)Nc2cccc(N3CCCC3=O)c2)cc1,383.16125,[M+FA]-,60.0,val,CCOc1ccc(CC(=O)Nc2cccc(N3CCCC3=O)c2)cc1 +483234,CCOc1ccc(CC(=O)Nc2cccc(N3CCCC3=O)c2)cc1,383.16125,[M+FA]-,15.0,val,CCOc1ccc(CC(=O)Nc2cccc(N3CCCC3=O)c2)cc1 +483235,CCOc1ccc(CC(=O)Nc2cccc(N3CCCC3=O)c2)cc1,383.16125,[M+FA]-,20.0,val,CCOc1ccc(CC(=O)Nc2cccc(N3CCCC3=O)c2)cc1 +483236,Cc1cccc(OCC(=O)Nc2cccc(NC(=O)C3CC3)c2C)c1,337.15577,[M-H]-,20.0,val,Cc1cccc(OCC(=O)Nc2cccc(NC(=O)C3CC3)c2C)c1 +483237,Cc1cccc(OCC(=O)Nc2cccc(NC(=O)C3CC3)c2C)c1,337.15577,[M-H]-,20.0,val,Cc1cccc(OCC(=O)Nc2cccc(NC(=O)C3CC3)c2C)c1 +483238,Cc1cccc(OCC(=O)Nc2cccc(NC(=O)C3CC3)c2C)c1,337.15577,[M-H]-,60.0,val,Cc1cccc(OCC(=O)Nc2cccc(NC(=O)C3CC3)c2C)c1 +483239,Cc1cccc(OCC(=O)Nc2cccc(NC(=O)C3CC3)c2C)c1,337.15577,[M-H]-,30.0,val,Cc1cccc(OCC(=O)Nc2cccc(NC(=O)C3CC3)c2C)c1 +483240,Cc1cccc(OCC(=O)Nc2cccc(NC(=O)C3CC3)c2C)c1,337.15577,[M-H]-,20.0,val,Cc1cccc(OCC(=O)Nc2cccc(NC(=O)C3CC3)c2C)c1 +483241,Cc1cccc(OCC(=O)Nc2cccc(NC(=O)C3CC3)c2C)c1,373.13244,[M+Cl]-,20.0,val,Cc1cccc(OCC(=O)Nc2cccc(NC(=O)C3CC3)c2C)c1 +483242,Cc1cccc(OCC(=O)Nc2cccc(NC(=O)C3CC3)c2C)c1,373.13244,[M+Cl]-,20.0,val,Cc1cccc(OCC(=O)Nc2cccc(NC(=O)C3CC3)c2C)c1 +483243,Cc1cccc(OCC(=O)Nc2cccc(NC(=O)C3CC3)c2C)c1,373.13244,[M+Cl]-,60.0,val,Cc1cccc(OCC(=O)Nc2cccc(NC(=O)C3CC3)c2C)c1 +483244,Cc1cccc(OCC(=O)Nc2cccc(NC(=O)C3CC3)c2C)c1,373.13244,[M+Cl]-,15.0,val,Cc1cccc(OCC(=O)Nc2cccc(NC(=O)C3CC3)c2C)c1 +483245,Cc1cccc(OCC(=O)Nc2cccc(NC(=O)C3CC3)c2C)c1,373.13244,[M+Cl]-,20.0,val,Cc1cccc(OCC(=O)Nc2cccc(NC(=O)C3CC3)c2C)c1 +483246,CC(Oc1ccccc1)C(=O)NCC(O)c1ccc2c(ccn2C)c1,383.16125,[M+FA]-,20.0,val,CC(Oc1ccccc1)C(=O)NCC(O)c1ccc2c(ccn2C)c1 +483247,CC(Oc1ccccc1)C(=O)NCC(O)c1ccc2c(ccn2C)c1,383.16125,[M+FA]-,60.0,val,CC(Oc1ccccc1)C(=O)NCC(O)c1ccc2c(ccn2C)c1 +483248,CC(Oc1ccccc1)C(=O)NCC(O)c1ccc2c(ccn2C)c1,383.16125,[M+FA]-,15.0,val,CC(Oc1ccccc1)C(=O)NCC(O)c1ccc2c(ccn2C)c1 +483249,CC(Oc1ccccc1)C(=O)NCC(O)c1ccc2c(ccn2C)c1,383.16125,[M+FA]-,20.0,val,CC(Oc1ccccc1)C(=O)NCC(O)c1ccc2c(ccn2C)c1 +483250,CC(=O)N1CCc2ccc(NC(=O)c3ccc(OC(C)C)cc3)cc21,337.15577,[M-H]-,20.0,val,CC(=O)N1CCc2ccc(NC(=O)c3ccc(OC(C)C)cc3)cc21 +483251,CC(=O)N1CCc2ccc(NC(=O)c3ccc(OC(C)C)cc3)cc21,337.15577,[M-H]-,20.0,val,CC(=O)N1CCc2ccc(NC(=O)c3ccc(OC(C)C)cc3)cc21 +483252,CC(=O)N1CCc2ccc(NC(=O)c3ccc(OC(C)C)cc3)cc21,337.15577,[M-H]-,45.0,val,CC(=O)N1CCc2ccc(NC(=O)c3ccc(OC(C)C)cc3)cc21 +483253,CC(=O)N1CCc2ccc(NC(=O)c3ccc(OC(C)C)cc3)cc21,337.15577,[M-H]-,60.0,val,CC(=O)N1CCc2ccc(NC(=O)c3ccc(OC(C)C)cc3)cc21 +483254,CC(=O)N1CCc2ccc(NC(=O)c3ccc(OC(C)C)cc3)cc21,337.15577,[M-H]-,20.0,val,CC(=O)N1CCc2ccc(NC(=O)c3ccc(OC(C)C)cc3)cc21 +483255,CC(=O)N1CCc2ccc(NC(=O)c3ccc(OC(C)C)cc3)cc21,383.16125,[M+FA]-,20.0,val,CC(=O)N1CCc2ccc(NC(=O)c3ccc(OC(C)C)cc3)cc21 +483256,CC(=O)N1CCc2ccc(NC(=O)c3ccc(OC(C)C)cc3)cc21,383.16125,[M+FA]-,20.0,val,CC(=O)N1CCc2ccc(NC(=O)c3ccc(OC(C)C)cc3)cc21 +483257,CC(=O)N1CCc2ccc(NC(=O)c3ccc(OC(C)C)cc3)cc21,383.16125,[M+FA]-,60.0,val,CC(=O)N1CCc2ccc(NC(=O)c3ccc(OC(C)C)cc3)cc21 +483258,Cc1ccc(C)c(NC(=O)C(C)N2C(=O)C3C4C=CC(C4)C3C2=O)c1,337.15577,[M-H]-,20.0,val,Cc1ccc(C)c(NC(=O)C(C)N2C(=O)C3C4C=CC(C4)C3C2=O)c1 +483259,Cc1ccc(C)c(NC(=O)C(C)N2C(=O)C3C4C=CC(C4)C3C2=O)c1,337.15577,[M-H]-,20.0,val,Cc1ccc(C)c(NC(=O)C(C)N2C(=O)C3C4C=CC(C4)C3C2=O)c1 +483260,Cc1ccc(C)c(NC(=O)C(C)N2C(=O)C3C4C=CC(C4)C3C2=O)c1,337.15577,[M-H]-,45.0,val,Cc1ccc(C)c(NC(=O)C(C)N2C(=O)C3C4C=CC(C4)C3C2=O)c1 +483261,Cc1ccc(C)c(NC(=O)C(C)N2C(=O)C3C4C=CC(C4)C3C2=O)c1,337.15577,[M-H]-,60.0,val,Cc1ccc(C)c(NC(=O)C(C)N2C(=O)C3C4C=CC(C4)C3C2=O)c1 +483262,Cc1ccc(C)c(NC(=O)C(C)N2C(=O)C3C4C=CC(C4)C3C2=O)c1,337.15577,[M-H]-,20.0,val,Cc1ccc(C)c(NC(=O)C(C)N2C(=O)C3C4C=CC(C4)C3C2=O)c1 +483263,CN(C(=O)c1cc2c(=O)oc3ccccc3c2n1C)C1CCCCC1,339.17032,[M+H]+,20.0,val,CN(C(=O)c1cc2c(=O)oc3ccccc3c2n1C)C1CCCCC1 +483264,CN(C(=O)c1cc2c(=O)oc3ccccc3c2n1C)C1CCCCC1,339.17032,[M+H]+,20.0,val,CN(C(=O)c1cc2c(=O)oc3ccccc3c2n1C)C1CCCCC1 +483265,CN(C(=O)c1cc2c(=O)oc3ccccc3c2n1C)C1CCCCC1,339.17032,[M+H]+,60.0,val,CN(C(=O)c1cc2c(=O)oc3ccccc3c2n1C)C1CCCCC1 +483266,CN(C(=O)c1cc2c(=O)oc3ccccc3c2n1C)C1CCCCC1,339.17032,[M+H]+,20.0,val,CN(C(=O)c1cc2c(=O)oc3ccccc3c2n1C)C1CCCCC1 +483267,CN(C(=O)c1cc2c(=O)oc3ccccc3c2n1C)C1CCCCC1,339.17032,[M+H]+,60.0,val,CN(C(=O)c1cc2c(=O)oc3ccccc3c2n1C)C1CCCCC1 +483268,CN(C(=O)c1cc2c(=O)oc3ccccc3c2n1C)C1CCCCC1,339.17032,[M+H]+,20.0,val,CN(C(=O)c1cc2c(=O)oc3ccccc3c2n1C)C1CCCCC1 +483269,CC(=O)N1CCc2ccc(NC(=O)c3ccc(OC(C)C)cc3)cc21,339.17032,[M+H]+,20.0,val,CC(=O)N1CCc2ccc(NC(=O)c3ccc(OC(C)C)cc3)cc21 +483270,CC(=O)N1CCc2ccc(NC(=O)c3ccc(OC(C)C)cc3)cc21,339.17032,[M+H]+,20.0,val,CC(=O)N1CCc2ccc(NC(=O)c3ccc(OC(C)C)cc3)cc21 +483271,CC(=O)N1CCc2ccc(NC(=O)c3ccc(OC(C)C)cc3)cc21,339.17032,[M+H]+,45.0,val,CC(=O)N1CCc2ccc(NC(=O)c3ccc(OC(C)C)cc3)cc21 +483272,CC(=O)N1CCc2ccc(NC(=O)c3ccc(OC(C)C)cc3)cc21,339.17032,[M+H]+,60.0,val,CC(=O)N1CCc2ccc(NC(=O)c3ccc(OC(C)C)cc3)cc21 +483273,CC(=O)N1CCc2ccc(NC(=O)c3ccc(OC(C)C)cc3)cc21,339.17032,[M+H]+,20.0,val,CC(=O)N1CCc2ccc(NC(=O)c3ccc(OC(C)C)cc3)cc21 +483274,CC(=O)N1CCc2ccc(NC(=O)c3ccc(OC(C)C)cc3)cc21,339.17032,[M+H]+,45.0,val,CC(=O)N1CCc2ccc(NC(=O)c3ccc(OC(C)C)cc3)cc21 +483275,CC(=O)N1CCc2ccc(NC(=O)c3ccc(OC(C)C)cc3)cc21,339.17032,[M+H]+,60.0,val,CC(=O)N1CCc2ccc(NC(=O)c3ccc(OC(C)C)cc3)cc21 +483276,CC(=O)N1CCc2ccc(NC(=O)c3ccc(OC(C)C)cc3)cc21,339.17032,[M+H]+,20.0,val,CC(=O)N1CCc2ccc(NC(=O)c3ccc(OC(C)C)cc3)cc21 +483277,CC(=O)OC(COc1cccc(C)c1)Cn1c(C)nc2ccccc21,339.17032,[M+H]+,20.0,val,CC(=O)OC(COc1cccc(C)c1)Cn1c(C)nc2ccccc21 +483278,CC(=O)OC(COc1cccc(C)c1)Cn1c(C)nc2ccccc21,339.17032,[M+H]+,20.0,val,CC(=O)OC(COc1cccc(C)c1)Cn1c(C)nc2ccccc21 +483279,CC(=O)OC(COc1cccc(C)c1)Cn1c(C)nc2ccccc21,339.17032,[M+H]+,45.0,val,CC(=O)OC(COc1cccc(C)c1)Cn1c(C)nc2ccccc21 +483280,CC(=O)OC(COc1cccc(C)c1)Cn1c(C)nc2ccccc21,339.17032,[M+H]+,60.0,val,CC(=O)OC(COc1cccc(C)c1)Cn1c(C)nc2ccccc21 +483281,CC(=O)OC(COc1cccc(C)c1)Cn1c(C)nc2ccccc21,339.17032,[M+H]+,20.0,val,CC(=O)OC(COc1cccc(C)c1)Cn1c(C)nc2ccccc21 +483282,CC(=O)OC(COc1cccc(C)c1)Cn1c(C)nc2ccccc21,339.17032,[M+H]+,60.0,val,CC(=O)OC(COc1cccc(C)c1)Cn1c(C)nc2ccccc21 +483283,CC(=O)OC(COc1cccc(C)c1)Cn1c(C)nc2ccccc21,339.17032,[M+H]+,45.0,val,CC(=O)OC(COc1cccc(C)c1)Cn1c(C)nc2ccccc21 +483284,CC(=O)OC(COc1cccc(C)c1)Cn1c(C)nc2ccccc21,339.17032,[M+H]+,20.0,val,CC(=O)OC(COc1cccc(C)c1)Cn1c(C)nc2ccccc21 +483285,Cc1cccc(OCC(=O)Nc2cccc(NC(=O)C3CC3)c2C)c1,339.17032,[M+H]+,20.0,val,Cc1cccc(OCC(=O)Nc2cccc(NC(=O)C3CC3)c2C)c1 +483286,Cc1cccc(OCC(=O)Nc2cccc(NC(=O)C3CC3)c2C)c1,339.17032,[M+H]+,20.0,val,Cc1cccc(OCC(=O)Nc2cccc(NC(=O)C3CC3)c2C)c1 +483287,Cc1cccc(OCC(=O)Nc2cccc(NC(=O)C3CC3)c2C)c1,339.17032,[M+H]+,60.0,val,Cc1cccc(OCC(=O)Nc2cccc(NC(=O)C3CC3)c2C)c1 +483288,Cc1cccc(OCC(=O)Nc2cccc(NC(=O)C3CC3)c2C)c1,339.17032,[M+H]+,30.0,val,Cc1cccc(OCC(=O)Nc2cccc(NC(=O)C3CC3)c2C)c1 +483289,Cc1cccc(OCC(=O)Nc2cccc(NC(=O)C3CC3)c2C)c1,339.17032,[M+H]+,20.0,val,Cc1cccc(OCC(=O)Nc2cccc(NC(=O)C3CC3)c2C)c1 +483290,Cc1cccc(OCC(=O)Nc2cccc(NC(=O)C3CC3)c2C)c1,339.17032,[M+H]+,30.0,val,Cc1cccc(OCC(=O)Nc2cccc(NC(=O)C3CC3)c2C)c1 +483291,Cc1cccc(OCC(=O)Nc2cccc(NC(=O)C3CC3)c2C)c1,339.17032,[M+H]+,60.0,val,Cc1cccc(OCC(=O)Nc2cccc(NC(=O)C3CC3)c2C)c1 +483292,Cc1cccc(OCC(=O)Nc2cccc(NC(=O)C3CC3)c2C)c1,339.17032,[M+H]+,20.0,val,Cc1cccc(OCC(=O)Nc2cccc(NC(=O)C3CC3)c2C)c1 +483293,CC(NC(=O)C(C)N1C(=O)C2C3C=CC(C3)C2C1=O)c1ccccc1,339.17032,[M+H]+,20.0,val,CC(NC(=O)C(C)N1C(=O)C2C3C=CC(C3)C2C1=O)c1ccccc1 +483294,CC(NC(=O)C(C)N1C(=O)C2C3C=CC(C3)C2C1=O)c1ccccc1,339.17032,[M+H]+,20.0,val,CC(NC(=O)C(C)N1C(=O)C2C3C=CC(C3)C2C1=O)c1ccccc1 +483295,CC(NC(=O)C(C)N1C(=O)C2C3C=CC(C3)C2C1=O)c1ccccc1,339.17032,[M+H]+,60.0,val,CC(NC(=O)C(C)N1C(=O)C2C3C=CC(C3)C2C1=O)c1ccccc1 +483296,CC(NC(=O)C(C)N1C(=O)C2C3C=CC(C3)C2C1=O)c1ccccc1,339.17032,[M+H]+,15.0,val,CC(NC(=O)C(C)N1C(=O)C2C3C=CC(C3)C2C1=O)c1ccccc1 +483297,CC(NC(=O)C(C)N1C(=O)C2C3C=CC(C3)C2C1=O)c1ccccc1,339.17032,[M+H]+,20.0,val,CC(NC(=O)C(C)N1C(=O)C2C3C=CC(C3)C2C1=O)c1ccccc1 +483298,CC(NC(=O)C(C)N1C(=O)C2C3C=CC(C3)C2C1=O)c1ccccc1,339.17032,[M+H]+,60.0,val,CC(NC(=O)C(C)N1C(=O)C2C3C=CC(C3)C2C1=O)c1ccccc1 +483299,CC(NC(=O)C(C)N1C(=O)C2C3C=CC(C3)C2C1=O)c1ccccc1,339.17032,[M+H]+,15.0,val,CC(NC(=O)C(C)N1C(=O)C2C3C=CC(C3)C2C1=O)c1ccccc1 +483300,CC(NC(=O)C(C)N1C(=O)C2C3C=CC(C3)C2C1=O)c1ccccc1,339.17032,[M+H]+,20.0,val,CC(NC(=O)C(C)N1C(=O)C2C3C=CC(C3)C2C1=O)c1ccccc1 +483301,Cc1ccc(NC(=O)COc2ccccc2C)cc1NC(=O)C1CC1,339.17032,[M+H]+,20.0,val,Cc1ccc(NC(=O)COc2ccccc2C)cc1NC(=O)C1CC1 +483302,Cc1ccc(NC(=O)COc2ccccc2C)cc1NC(=O)C1CC1,339.17032,[M+H]+,20.0,val,Cc1ccc(NC(=O)COc2ccccc2C)cc1NC(=O)C1CC1 +483303,Cc1ccc(NC(=O)COc2ccccc2C)cc1NC(=O)C1CC1,339.17032,[M+H]+,60.0,val,Cc1ccc(NC(=O)COc2ccccc2C)cc1NC(=O)C1CC1 +483304,Cc1ccc(NC(=O)COc2ccccc2C)cc1NC(=O)C1CC1,339.17032,[M+H]+,30.0,val,Cc1ccc(NC(=O)COc2ccccc2C)cc1NC(=O)C1CC1 +483305,Cc1ccc(NC(=O)COc2ccccc2C)cc1NC(=O)C1CC1,339.17032,[M+H]+,20.0,val,Cc1ccc(NC(=O)COc2ccccc2C)cc1NC(=O)C1CC1 +483306,Cc1ccc(NC(=O)COc2ccccc2C)cc1NC(=O)C1CC1,339.17032,[M+H]+,20.0,val,Cc1ccc(NC(=O)COc2ccccc2C)cc1NC(=O)C1CC1 +483307,Cc1ccc(NC(=O)COc2ccccc2C)cc1NC(=O)C1CC1,339.17032,[M+H]+,60.0,val,Cc1ccc(NC(=O)COc2ccccc2C)cc1NC(=O)C1CC1 +483308,Cc1ccc(NC(=O)COc2ccccc2C)cc1NC(=O)C1CC1,339.17032,[M+H]+,30.0,val,Cc1ccc(NC(=O)COc2ccccc2C)cc1NC(=O)C1CC1 +483309,CCOc1ccc(CC(=O)Nc2cccc(N3CCCC3=O)c2)cc1,339.17032,[M+H]+,20.0,val,CCOc1ccc(CC(=O)Nc2cccc(N3CCCC3=O)c2)cc1 +483310,CCOc1ccc(CC(=O)Nc2cccc(N3CCCC3=O)c2)cc1,339.17032,[M+H]+,20.0,val,CCOc1ccc(CC(=O)Nc2cccc(N3CCCC3=O)c2)cc1 +483311,CCOc1ccc(CC(=O)Nc2cccc(N3CCCC3=O)c2)cc1,339.17032,[M+H]+,45.0,val,CCOc1ccc(CC(=O)Nc2cccc(N3CCCC3=O)c2)cc1 +483312,CCOc1ccc(CC(=O)Nc2cccc(N3CCCC3=O)c2)cc1,339.17032,[M+H]+,60.0,val,CCOc1ccc(CC(=O)Nc2cccc(N3CCCC3=O)c2)cc1 +483313,CCOc1ccc(CC(=O)Nc2cccc(N3CCCC3=O)c2)cc1,339.17032,[M+H]+,20.0,val,CCOc1ccc(CC(=O)Nc2cccc(N3CCCC3=O)c2)cc1 +483314,CCOc1ccc(CC(=O)Nc2cccc(N3CCCC3=O)c2)cc1,339.17032,[M+H]+,60.0,val,CCOc1ccc(CC(=O)Nc2cccc(N3CCCC3=O)c2)cc1 +483315,CCOc1ccc(CC(=O)Nc2cccc(N3CCCC3=O)c2)cc1,339.17032,[M+H]+,45.0,val,CCOc1ccc(CC(=O)Nc2cccc(N3CCCC3=O)c2)cc1 +483316,CCOc1ccc(CC(=O)Nc2cccc(N3CCCC3=O)c2)cc1,339.17032,[M+H]+,20.0,val,CCOc1ccc(CC(=O)Nc2cccc(N3CCCC3=O)c2)cc1 +483317,CCOc1ccccc1C(=O)Nc1cccc(NC(=O)C2CC2)c1C,339.17032,[M+H]+,20.0,val,CCOc1ccccc1C(=O)Nc1cccc(NC(=O)C2CC2)c1C +483318,CCOc1ccccc1C(=O)Nc1cccc(NC(=O)C2CC2)c1C,339.17032,[M+H]+,20.0,val,CCOc1ccccc1C(=O)Nc1cccc(NC(=O)C2CC2)c1C +483319,CCOc1ccccc1C(=O)Nc1cccc(NC(=O)C2CC2)c1C,339.17032,[M+H]+,60.0,val,CCOc1ccccc1C(=O)Nc1cccc(NC(=O)C2CC2)c1C +483320,CCOc1ccccc1C(=O)Nc1cccc(NC(=O)C2CC2)c1C,339.17032,[M+H]+,30.0,val,CCOc1ccccc1C(=O)Nc1cccc(NC(=O)C2CC2)c1C +483321,CCOc1ccccc1C(=O)Nc1cccc(NC(=O)C2CC2)c1C,339.17032,[M+H]+,20.0,val,CCOc1ccccc1C(=O)Nc1cccc(NC(=O)C2CC2)c1C +483322,CCOc1ccccc1C(=O)Nc1cccc(NC(=O)C2CC2)c1C,339.17032,[M+H]+,60.0,val,CCOc1ccccc1C(=O)Nc1cccc(NC(=O)C2CC2)c1C +483323,CCOc1ccccc1C(=O)Nc1cccc(NC(=O)C2CC2)c1C,339.17032,[M+H]+,30.0,val,CCOc1ccccc1C(=O)Nc1cccc(NC(=O)C2CC2)c1C +483324,CCOc1ccccc1C(=O)Nc1cccc(NC(=O)C2CC2)c1C,339.17032,[M+H]+,20.0,val,CCOc1ccccc1C(=O)Nc1cccc(NC(=O)C2CC2)c1C +483325,Cc1cccc(C)c1N1CCN(C(=O)c2ccc3c(c2)OCO3)CC1,339.17032,[M+H]+,20.0,val,Cc1cccc(C)c1N1CCN(C(=O)c2ccc3c(c2)OCO3)CC1 +483326,Cc1cccc(C)c1N1CCN(C(=O)c2ccc3c(c2)OCO3)CC1,339.17032,[M+H]+,20.0,val,Cc1cccc(C)c1N1CCN(C(=O)c2ccc3c(c2)OCO3)CC1 +483327,Cc1cccc(C)c1N1CCN(C(=O)c2ccc3c(c2)OCO3)CC1,339.17032,[M+H]+,60.0,val,Cc1cccc(C)c1N1CCN(C(=O)c2ccc3c(c2)OCO3)CC1 +483328,Cc1cccc(C)c1N1CCN(C(=O)c2ccc3c(c2)OCO3)CC1,339.17032,[M+H]+,30.0,val,Cc1cccc(C)c1N1CCN(C(=O)c2ccc3c(c2)OCO3)CC1 +483329,Cc1cccc(C)c1N1CCN(C(=O)c2ccc3c(c2)OCO3)CC1,339.17032,[M+H]+,20.0,val,Cc1cccc(C)c1N1CCN(C(=O)c2ccc3c(c2)OCO3)CC1 +483330,Cc1cccc(C)c1N1CCN(C(=O)c2ccc3c(c2)OCO3)CC1,339.17032,[M+H]+,30.0,val,Cc1cccc(C)c1N1CCN(C(=O)c2ccc3c(c2)OCO3)CC1 +483331,Cc1cccc(C)c1N1CCN(C(=O)c2ccc3c(c2)OCO3)CC1,339.17032,[M+H]+,60.0,val,Cc1cccc(C)c1N1CCN(C(=O)c2ccc3c(c2)OCO3)CC1 +483332,Cc1cccc(C)c1N1CCN(C(=O)c2ccc3c(c2)OCO3)CC1,339.17032,[M+H]+,20.0,val,Cc1cccc(C)c1N1CCN(C(=O)c2ccc3c(c2)OCO3)CC1 +483333,COC(=O)c1cccc(CNC(=O)CN2CCc3ccccc3C2)c1,339.17032,[M+H]+,20.0,val,COC(=O)c1cccc(CNC(=O)CN2CCc3ccccc3C2)c1 +483334,COC(=O)c1cccc(CNC(=O)CN2CCc3ccccc3C2)c1,339.17032,[M+H]+,20.0,val,COC(=O)c1cccc(CNC(=O)CN2CCc3ccccc3C2)c1 +483335,COC(=O)c1cccc(CNC(=O)CN2CCc3ccccc3C2)c1,339.17032,[M+H]+,30.0,val,COC(=O)c1cccc(CNC(=O)CN2CCc3ccccc3C2)c1 +483336,COC(=O)c1cccc(CNC(=O)CN2CCc3ccccc3C2)c1,339.17032,[M+H]+,60.0,val,COC(=O)c1cccc(CNC(=O)CN2CCc3ccccc3C2)c1 +483337,COC(=O)c1cccc(CNC(=O)CN2CCc3ccccc3C2)c1,339.17032,[M+H]+,15.0,val,COC(=O)c1cccc(CNC(=O)CN2CCc3ccccc3C2)c1 +483338,COC(=O)c1cccc(CNC(=O)CN2CCc3ccccc3C2)c1,339.17032,[M+H]+,20.0,val,COC(=O)c1cccc(CNC(=O)CN2CCc3ccccc3C2)c1 +483339,COC(=O)c1cccc(CNC(=O)CN2CCc3ccccc3C2)c1,339.17032,[M+H]+,60.0,val,COC(=O)c1cccc(CNC(=O)CN2CCc3ccccc3C2)c1 +483340,COC(=O)c1cccc(CNC(=O)CN2CCc3ccccc3C2)c1,339.17032,[M+H]+,20.0,val,COC(=O)c1cccc(CNC(=O)CN2CCc3ccccc3C2)c1 +483341,Cc1ccc(C)c(NC(=O)C(C)N2C(=O)C3C4C=CC(C4)C3C2=O)c1,339.17032,[M+H]+,20.0,val,Cc1ccc(C)c(NC(=O)C(C)N2C(=O)C3C4C=CC(C4)C3C2=O)c1 +483342,Cc1ccc(C)c(NC(=O)C(C)N2C(=O)C3C4C=CC(C4)C3C2=O)c1,339.17032,[M+H]+,20.0,val,Cc1ccc(C)c(NC(=O)C(C)N2C(=O)C3C4C=CC(C4)C3C2=O)c1 +483343,Cc1ccc(C)c(NC(=O)C(C)N2C(=O)C3C4C=CC(C4)C3C2=O)c1,339.17032,[M+H]+,30.0,val,Cc1ccc(C)c(NC(=O)C(C)N2C(=O)C3C4C=CC(C4)C3C2=O)c1 +483344,Cc1ccc(C)c(NC(=O)C(C)N2C(=O)C3C4C=CC(C4)C3C2=O)c1,339.17032,[M+H]+,60.0,val,Cc1ccc(C)c(NC(=O)C(C)N2C(=O)C3C4C=CC(C4)C3C2=O)c1 +483345,Cc1ccc(C)c(NC(=O)C(C)N2C(=O)C3C4C=CC(C4)C3C2=O)c1,339.17032,[M+H]+,15.0,val,Cc1ccc(C)c(NC(=O)C(C)N2C(=O)C3C4C=CC(C4)C3C2=O)c1 +483346,Cc1ccc(C)c(NC(=O)C(C)N2C(=O)C3C4C=CC(C4)C3C2=O)c1,339.17032,[M+H]+,20.0,val,Cc1ccc(C)c(NC(=O)C(C)N2C(=O)C3C4C=CC(C4)C3C2=O)c1 +483347,Cc1ccc(C)c(NC(=O)C(C)N2C(=O)C3C4C=CC(C4)C3C2=O)c1,339.17032,[M+H]+,60.0,val,Cc1ccc(C)c(NC(=O)C(C)N2C(=O)C3C4C=CC(C4)C3C2=O)c1 +483348,Cc1ccc(C)c(NC(=O)C(C)N2C(=O)C3C4C=CC(C4)C3C2=O)c1,339.17032,[M+H]+,20.0,val,Cc1ccc(C)c(NC(=O)C(C)N2C(=O)C3C4C=CC(C4)C3C2=O)c1 +483349,CC(Oc1ccccc1)C(=O)NCC(O)c1ccc2c(ccn2C)c1,321.15976,[M+H-H2O]+,20.0,val,CC(Oc1ccccc1)C(=O)NCC(O)c1ccc2c(ccn2C)c1 +483350,CC(Oc1ccccc1)C(=O)NCC(O)c1ccc2c(ccn2C)c1,321.15976,[M+H-H2O]+,20.0,val,CC(Oc1ccccc1)C(=O)NCC(O)c1ccc2c(ccn2C)c1 +483351,CC(Oc1ccccc1)C(=O)NCC(O)c1ccc2c(ccn2C)c1,321.15976,[M+H-H2O]+,15.0,val,CC(Oc1ccccc1)C(=O)NCC(O)c1ccc2c(ccn2C)c1 +483352,CC(Oc1ccccc1)C(=O)NCC(O)c1ccc2c(ccn2C)c1,321.15976,[M+H-H2O]+,20.0,val,CC(Oc1ccccc1)C(=O)NCC(O)c1ccc2c(ccn2C)c1 +483353,CCOc1ccc(N2C(=O)CC(N(C)Cc3ccccc3)C2=O)cc1,339.17032,[M+H]+,20.0,val,CCOc1ccc(N2C(=O)CC(N(C)Cc3ccccc3)C2=O)cc1 +483354,CCOc1ccc(N2C(=O)CC(N(C)Cc3ccccc3)C2=O)cc1,339.17032,[M+H]+,20.0,val,CCOc1ccc(N2C(=O)CC(N(C)Cc3ccccc3)C2=O)cc1 +483355,CCOc1ccc(N2C(=O)CC(N(C)Cc3ccccc3)C2=O)cc1,339.17032,[M+H]+,30.0,val,CCOc1ccc(N2C(=O)CC(N(C)Cc3ccccc3)C2=O)cc1 +483356,CCOc1ccc(N2C(=O)CC(N(C)Cc3ccccc3)C2=O)cc1,339.17032,[M+H]+,60.0,val,CCOc1ccc(N2C(=O)CC(N(C)Cc3ccccc3)C2=O)cc1 +483357,CCOc1ccc(N2C(=O)CC(N(C)Cc3ccccc3)C2=O)cc1,339.17032,[M+H]+,20.0,val,CCOc1ccc(N2C(=O)CC(N(C)Cc3ccccc3)C2=O)cc1 +483358,CCOc1ccc(N2C(=O)CC(N(C)Cc3ccccc3)C2=O)cc1,339.17032,[M+H]+,45.0,val,CCOc1ccc(N2C(=O)CC(N(C)Cc3ccccc3)C2=O)cc1 +483359,CCOc1ccc(N2C(=O)CC(N(C)Cc3ccccc3)C2=O)cc1,339.17032,[M+H]+,60.0,val,CCOc1ccc(N2C(=O)CC(N(C)Cc3ccccc3)C2=O)cc1 +483360,CCOc1ccc(N2C(=O)CC(N(C)Cc3ccccc3)C2=O)cc1,339.17032,[M+H]+,20.0,val,CCOc1ccc(N2C(=O)CC(N(C)Cc3ccccc3)C2=O)cc1 +483361,Cc1ccccc1OCC(=O)NCC1CC(=O)N(c2ccccc2)C1,339.17032,[M+H]+,20.0,val,Cc1ccccc1OCC(=O)NCC1CC(=O)N(c2ccccc2)C1 +483362,Cc1ccccc1OCC(=O)NCC1CC(=O)N(c2ccccc2)C1,339.17032,[M+H]+,20.0,val,Cc1ccccc1OCC(=O)NCC1CC(=O)N(c2ccccc2)C1 +483363,Cc1ccccc1OCC(=O)NCC1CC(=O)N(c2ccccc2)C1,339.17032,[M+H]+,60.0,val,Cc1ccccc1OCC(=O)NCC1CC(=O)N(c2ccccc2)C1 +483364,Cc1ccccc1OCC(=O)NCC1CC(=O)N(c2ccccc2)C1,339.17032,[M+H]+,30.0,val,Cc1ccccc1OCC(=O)NCC1CC(=O)N(c2ccccc2)C1 +483365,Cc1ccccc1OCC(=O)NCC1CC(=O)N(c2ccccc2)C1,339.17032,[M+H]+,20.0,val,Cc1ccccc1OCC(=O)NCC1CC(=O)N(c2ccccc2)C1 +483366,CCOc1ccccc1C(=O)Nc1ccc(C)c(N2CCCC2=O)c1,339.17032,[M+H]+,20.0,val,CCOc1ccccc1C(=O)Nc1ccc(C)c(N2CCCC2=O)c1 +483367,CCOc1ccccc1C(=O)Nc1ccc(C)c(N2CCCC2=O)c1,339.17032,[M+H]+,20.0,val,CCOc1ccccc1C(=O)Nc1ccc(C)c(N2CCCC2=O)c1 +483368,CCOc1ccccc1C(=O)Nc1ccc(C)c(N2CCCC2=O)c1,339.17032,[M+H]+,60.0,val,CCOc1ccccc1C(=O)Nc1ccc(C)c(N2CCCC2=O)c1 +483369,CCOc1ccccc1C(=O)Nc1ccc(C)c(N2CCCC2=O)c1,339.17032,[M+H]+,30.0,val,CCOc1ccccc1C(=O)Nc1ccc(C)c(N2CCCC2=O)c1 +483370,CCOc1ccccc1C(=O)Nc1ccc(C)c(N2CCCC2=O)c1,339.17032,[M+H]+,20.0,val,CCOc1ccccc1C(=O)Nc1ccc(C)c(N2CCCC2=O)c1 +483371,CCOc1ccccc1C(=O)Nc1ccc(C)c(N2CCCC2=O)c1,339.17032,[M+H]+,20.0,val,CCOc1ccccc1C(=O)Nc1ccc(C)c(N2CCCC2=O)c1 +483372,CCOc1ccccc1C(=O)Nc1ccc(C)c(N2CCCC2=O)c1,339.17032,[M+H]+,30.0,val,CCOc1ccccc1C(=O)Nc1ccc(C)c(N2CCCC2=O)c1 +483373,CCOc1ccccc1C(=O)Nc1ccc(C)c(N2CCCC2=O)c1,339.17032,[M+H]+,60.0,val,CCOc1ccccc1C(=O)Nc1ccc(C)c(N2CCCC2=O)c1 +483374,CCOc1ccccc1C(=O)Nc1ccc(C)c(N2CCCC2=O)c1,356.19687,[M+NH4]+,20.0,val,CCOc1ccccc1C(=O)Nc1ccc(C)c(N2CCCC2=O)c1 +483375,CCOc1ccccc1C(=O)Nc1ccc(C)c(N2CCCC2=O)c1,356.19687,[M+NH4]+,20.0,val,CCOc1ccccc1C(=O)Nc1ccc(C)c(N2CCCC2=O)c1 +483376,CCOc1ccccc1C(=O)Nc1ccc(C)c(N2CCCC2=O)c1,356.19687,[M+NH4]+,15.0,val,CCOc1ccccc1C(=O)Nc1ccc(C)c(N2CCCC2=O)c1 +483377,CCOc1ccccc1C(=O)Nc1ccc(C)c(N2CCCC2=O)c1,356.19687,[M+NH4]+,60.0,val,CCOc1ccccc1C(=O)Nc1ccc(C)c(N2CCCC2=O)c1 +483378,CCOc1ccccc1C(=O)Nc1ccc(C)c(N2CCCC2=O)c1,356.19687,[M+NH4]+,20.0,val,CCOc1ccccc1C(=O)Nc1ccc(C)c(N2CCCC2=O)c1 +483379,CC=C1CN2C3CC45c6ccccc6NC4(O3)C2CC1C5C(=O)OC,339.17032,[M+H]+,20.0,val,CC=C1CN2C3CC45c6ccccc6NC4(O3)C2CC1C5C(=O)OC +483380,CC=C1CN2C3CC45c6ccccc6NC4(O3)C2CC1C5C(=O)OC,339.17032,[M+H]+,20.0,val,CC=C1CN2C3CC45c6ccccc6NC4(O3)C2CC1C5C(=O)OC +483381,CC=C1CN2C3CC45c6ccccc6NC4(O3)C2CC1C5C(=O)OC,339.17032,[M+H]+,45.0,val,CC=C1CN2C3CC45c6ccccc6NC4(O3)C2CC1C5C(=O)OC +483382,CC=C1CN2C3CC45c6ccccc6NC4(O3)C2CC1C5C(=O)OC,339.17032,[M+H]+,60.0,val,CC=C1CN2C3CC45c6ccccc6NC4(O3)C2CC1C5C(=O)OC +483383,CC=C1CN2C3CC45c6ccccc6NC4(O3)C2CC1C5C(=O)OC,339.17032,[M+H]+,20.0,val,CC=C1CN2C3CC45c6ccccc6NC4(O3)C2CC1C5C(=O)OC +483384,CC=C1CN2C3CC45c6ccccc6NC4(O3)C2CC1C5C(=O)OC,339.17032,[M+H]+,60.0,val,CC=C1CN2C3CC45c6ccccc6NC4(O3)C2CC1C5C(=O)OC +483385,CC=C1CN2C3CC45c6ccccc6NC4(O3)C2CC1C5C(=O)OC,339.17032,[M+H]+,45.0,val,CC=C1CN2C3CC45c6ccccc6NC4(O3)C2CC1C5C(=O)OC +483386,CC=C1CN2C3CC45c6ccccc6NC4(O3)C2CC1C5C(=O)OC,339.17032,[M+H]+,20.0,val,CC=C1CN2C3CC45c6ccccc6NC4(O3)C2CC1C5C(=O)OC +483387,NC(=O)c1cccc(-c2c(O)ccc(OC(=O)NC3CCCCC3)c2)c1,353.15068,[M-H]-,20.0,val,NC(=O)c1cccc(-c2cc(OC(=O)NC3CCCCC3)ccc2O)c1 +483388,NC(=O)c1cccc(-c2c(O)ccc(OC(=O)NC3CCCCC3)c2)c1,353.15068,[M-H]-,20.0,val,NC(=O)c1cccc(-c2cc(OC(=O)NC3CCCCC3)ccc2O)c1 +483389,NC(=O)c1cccc(-c2c(O)ccc(OC(=O)NC3CCCCC3)c2)c1,353.15068,[M-H]-,60.0,val,NC(=O)c1cccc(-c2cc(OC(=O)NC3CCCCC3)ccc2O)c1 +483390,NC(=O)c1cccc(-c2c(O)ccc(OC(=O)NC3CCCCC3)c2)c1,353.15068,[M-H]-,30.0,val,NC(=O)c1cccc(-c2cc(OC(=O)NC3CCCCC3)ccc2O)c1 +483391,NC(=O)c1cccc(-c2c(O)ccc(OC(=O)NC3CCCCC3)c2)c1,353.15068,[M-H]-,20.0,val,NC(=O)c1cccc(-c2cc(OC(=O)NC3CCCCC3)ccc2O)c1 +483392,NC(=O)c1cccc(-c2c(O)ccc(OC(=O)NC3CCCCC3)c2)c1,353.15068,[M-H]-,45.0,val,NC(=O)c1cccc(-c2cc(OC(=O)NC3CCCCC3)ccc2O)c1 +483393,NC(=O)c1cccc(-c2c(O)ccc(OC(=O)NC3CCCCC3)c2)c1,353.15068,[M-H]-,60.0,val,NC(=O)c1cccc(-c2cc(OC(=O)NC3CCCCC3)ccc2O)c1 +483394,NC(=O)c1cccc(-c2c(O)ccc(OC(=O)NC3CCCCC3)c2)c1,353.15068,[M-H]-,20.0,val,NC(=O)c1cccc(-c2cc(OC(=O)NC3CCCCC3)ccc2O)c1 +483395,NC(=O)c1cccc(-c2c(O)ccc(OC(=O)NC3CCCCC3)c2)c1,389.12736,[M+Cl]-,20.0,val,NC(=O)c1cccc(-c2cc(OC(=O)NC3CCCCC3)ccc2O)c1 +483396,NC(=O)c1cccc(-c2c(O)ccc(OC(=O)NC3CCCCC3)c2)c1,389.12736,[M+Cl]-,20.0,val,NC(=O)c1cccc(-c2cc(OC(=O)NC3CCCCC3)ccc2O)c1 +483397,NC(=O)c1cccc(-c2c(O)ccc(OC(=O)NC3CCCCC3)c2)c1,389.12736,[M+Cl]-,60.0,val,NC(=O)c1cccc(-c2cc(OC(=O)NC3CCCCC3)ccc2O)c1 +483398,NC(=O)c1cccc(-c2c(O)ccc(OC(=O)NC3CCCCC3)c2)c1,389.12736,[M+Cl]-,15.0,val,NC(=O)c1cccc(-c2cc(OC(=O)NC3CCCCC3)ccc2O)c1 +483399,NC(=O)c1cccc(-c2c(O)ccc(OC(=O)NC3CCCCC3)c2)c1,389.12736,[M+Cl]-,20.0,val,NC(=O)c1cccc(-c2cc(OC(=O)NC3CCCCC3)ccc2O)c1 +483400,NC(=O)c1cccc(-c2c(O)ccc(OC(=O)NC3CCCCC3)c2)c1,355.16523,[M+H]+,20.0,val,NC(=O)c1cccc(-c2cc(OC(=O)NC3CCCCC3)ccc2O)c1 +483401,NC(=O)c1cccc(-c2c(O)ccc(OC(=O)NC3CCCCC3)c2)c1,355.16523,[M+H]+,20.0,val,NC(=O)c1cccc(-c2cc(OC(=O)NC3CCCCC3)ccc2O)c1 +483402,NC(=O)c1cccc(-c2c(O)ccc(OC(=O)NC3CCCCC3)c2)c1,355.16523,[M+H]+,60.0,val,NC(=O)c1cccc(-c2cc(OC(=O)NC3CCCCC3)ccc2O)c1 +483403,NC(=O)c1cccc(-c2c(O)ccc(OC(=O)NC3CCCCC3)c2)c1,355.16523,[M+H]+,15.0,val,NC(=O)c1cccc(-c2cc(OC(=O)NC3CCCCC3)ccc2O)c1 +483404,NC(=O)c1cccc(-c2c(O)ccc(OC(=O)NC3CCCCC3)c2)c1,355.16523,[M+H]+,20.0,val,NC(=O)c1cccc(-c2cc(OC(=O)NC3CCCCC3)ccc2O)c1 +483405,COc1cccc(CCC(=O)NC2Cc3ccccc3NC2=O)c1OC,353.15068,[M-H]-,20.0,val,COc1cccc(CCC(=O)NC2Cc3ccccc3NC2=O)c1OC +483406,COc1cccc(CCC(=O)NC2Cc3ccccc3NC2=O)c1OC,353.15068,[M-H]-,20.0,val,COc1cccc(CCC(=O)NC2Cc3ccccc3NC2=O)c1OC +483407,COc1cccc(CCC(=O)NC2Cc3ccccc3NC2=O)c1OC,353.15068,[M-H]-,60.0,val,COc1cccc(CCC(=O)NC2Cc3ccccc3NC2=O)c1OC +483408,COc1cccc(CCC(=O)NC2Cc3ccccc3NC2=O)c1OC,353.15068,[M-H]-,30.0,val,COc1cccc(CCC(=O)NC2Cc3ccccc3NC2=O)c1OC +483409,COc1cccc(CCC(=O)NC2Cc3ccccc3NC2=O)c1OC,353.15068,[M-H]-,20.0,val,COc1cccc(CCC(=O)NC2Cc3ccccc3NC2=O)c1OC +483410,COc1cccc(CCC(=O)NC2Cc3ccccc3NC2=O)c1OC,355.16523,[M+H]+,20.0,val,COc1cccc(CCC(=O)NC2Cc3ccccc3NC2=O)c1OC +483411,COc1cccc(CCC(=O)NC2Cc3ccccc3NC2=O)c1OC,355.16523,[M+H]+,20.0,val,COc1cccc(CCC(=O)NC2Cc3ccccc3NC2=O)c1OC +483412,COc1cccc(CCC(=O)NC2Cc3ccccc3NC2=O)c1OC,355.16523,[M+H]+,60.0,val,COc1cccc(CCC(=O)NC2Cc3ccccc3NC2=O)c1OC +483413,COc1cccc(CCC(=O)NC2Cc3ccccc3NC2=O)c1OC,355.16523,[M+H]+,30.0,val,COc1cccc(CCC(=O)NC2Cc3ccccc3NC2=O)c1OC +483414,COc1cccc(CCC(=O)NC2Cc3ccccc3NC2=O)c1OC,355.16523,[M+H]+,20.0,val,COc1cccc(CCC(=O)NC2Cc3ccccc3NC2=O)c1OC +483415,COC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)c1ccc(C)cc1,353.15068,[M-H]-,20.0,val,COC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)c1ccc(C)cc1 +483416,COC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)c1ccc(C)cc1,353.15068,[M-H]-,20.0,val,COC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)c1ccc(C)cc1 +483417,COC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)c1ccc(C)cc1,353.15068,[M-H]-,60.0,val,COC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)c1ccc(C)cc1 +483418,COC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)c1ccc(C)cc1,353.15068,[M-H]-,15.0,val,COC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)c1ccc(C)cc1 +483419,COC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)c1ccc(C)cc1,353.15068,[M-H]-,20.0,val,COC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)c1ccc(C)cc1 +483420,COC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)c1ccc(C)cc1,355.16523,[M+H]+,20.0,val,COC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)c1ccc(C)cc1 +483421,COC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)c1ccc(C)cc1,355.16523,[M+H]+,20.0,val,COC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)c1ccc(C)cc1 +483422,COC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)c1ccc(C)cc1,355.16523,[M+H]+,60.0,val,COC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)c1ccc(C)cc1 +483423,COC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)c1ccc(C)cc1,355.16523,[M+H]+,15.0,val,COC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)c1ccc(C)cc1 +483424,COC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)c1ccc(C)cc1,355.16523,[M+H]+,20.0,val,COC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)c1ccc(C)cc1 +483425,CC1CN(C(=O)C2CN(C(=O)c3ccco3)c3ccccc3O2)CC(C)O1,371.16015,[M+H]+,20.0,val,CC1CN(C(=O)C2CN(C(=O)c3ccco3)c3ccccc3O2)CC(C)O1 +483426,CC1CN(C(=O)C2CN(C(=O)c3ccco3)c3ccccc3O2)CC(C)O1,371.16015,[M+H]+,20.0,val,CC1CN(C(=O)C2CN(C(=O)c3ccco3)c3ccccc3O2)CC(C)O1 +483427,CC1CN(C(=O)C2CN(C(=O)c3ccco3)c3ccccc3O2)CC(C)O1,371.16015,[M+H]+,60.0,val,CC1CN(C(=O)C2CN(C(=O)c3ccco3)c3ccccc3O2)CC(C)O1 +483428,CC1CN(C(=O)C2CN(C(=O)c3ccco3)c3ccccc3O2)CC(C)O1,371.16015,[M+H]+,30.0,val,CC1CN(C(=O)C2CN(C(=O)c3ccco3)c3ccccc3O2)CC(C)O1 +483429,CC1CN(C(=O)C2CN(C(=O)c3ccco3)c3ccccc3O2)CC(C)O1,371.16015,[M+H]+,20.0,val,CC1CN(C(=O)C2CN(C(=O)c3ccco3)c3ccccc3O2)CC(C)O1 +483430,CC1CN(C(=O)C2CN(C(=O)c3ccco3)c3ccccc3O2)CC(C)O1,371.16015,[M+H]+,60.0,val,CC1CN(C(=O)C2CN(C(=O)c3ccco3)c3ccccc3O2)CC(C)O1 +483431,CC1CN(C(=O)C2CN(C(=O)c3ccco3)c3ccccc3O2)CC(C)O1,371.16015,[M+H]+,30.0,val,CC1CN(C(=O)C2CN(C(=O)c3ccco3)c3ccccc3O2)CC(C)O1 +483432,CC1CN(C(=O)C2CN(C(=O)c3ccco3)c3ccccc3O2)CC(C)O1,371.16015,[M+H]+,20.0,val,CC1CN(C(=O)C2CN(C(=O)c3ccco3)c3ccccc3O2)CC(C)O1 +483433,COC(=O)c1c(C)nc(C)c(C(=O)OCC(C)C)c1-c1ccccc1N=O,371.16015,[M+H]+,20.0,val,COC(=O)c1c(C)nc(C)c(C(=O)OCC(C)C)c1-c1ccccc1N=O +483434,COC(=O)c1c(C)nc(C)c(C(=O)OCC(C)C)c1-c1ccccc1N=O,371.16015,[M+H]+,20.0,val,COC(=O)c1c(C)nc(C)c(C(=O)OCC(C)C)c1-c1ccccc1N=O +483435,COC(=O)c1c(C)nc(C)c(C(=O)OCC(C)C)c1-c1ccccc1N=O,371.16015,[M+H]+,60.0,val,COC(=O)c1c(C)nc(C)c(C(=O)OCC(C)C)c1-c1ccccc1N=O +483436,COC(=O)c1c(C)nc(C)c(C(=O)OCC(C)C)c1-c1ccccc1N=O,371.16015,[M+H]+,30.0,val,COC(=O)c1c(C)nc(C)c(C(=O)OCC(C)C)c1-c1ccccc1N=O +483437,COC(=O)c1c(C)nc(C)c(C(=O)OCC(C)C)c1-c1ccccc1N=O,371.16015,[M+H]+,20.0,val,COC(=O)c1c(C)nc(C)c(C(=O)OCC(C)C)c1-c1ccccc1N=O +483438,COC(=O)c1c(C)nc(C)c(C(=O)OCC(C)C)c1-c1ccccc1N=O,371.16015,[M+H]+,60.0,val,COC(=O)c1c(C)nc(C)c(C(=O)OCC(C)C)c1-c1ccccc1N=O +483439,COC(=O)c1c(C)nc(C)c(C(=O)OCC(C)C)c1-c1ccccc1N=O,371.16015,[M+H]+,30.0,val,COC(=O)c1c(C)nc(C)c(C(=O)OCC(C)C)c1-c1ccccc1N=O +483440,COC(=O)c1c(C)nc(C)c(C(=O)OCC(C)C)c1-c1ccccc1N=O,371.16015,[M+H]+,20.0,val,COC(=O)c1c(C)nc(C)c(C(=O)OCC(C)C)c1-c1ccccc1N=O +483441,COc1cc2c(c(OC)c1)c(=O)nc(-c1cc(C)c(OCCO)c(C)c1)[nH]2,371.16015,[M+H]+,20.0,val,COc1cc(OC)c2c(=O)nc(-c3cc(C)c(OCCO)c(C)c3)[nH]c2c1 +483442,COc1cc2c(c(OC)c1)c(=O)nc(-c1cc(C)c(OCCO)c(C)c1)[nH]2,371.16015,[M+H]+,20.0,val,COc1cc(OC)c2c(=O)nc(-c3cc(C)c(OCCO)c(C)c3)[nH]c2c1 +483443,COc1cc2c(c(OC)c1)c(=O)nc(-c1cc(C)c(OCCO)c(C)c1)[nH]2,371.16015,[M+H]+,60.0,val,COc1cc(OC)c2c(=O)nc(-c3cc(C)c(OCCO)c(C)c3)[nH]c2c1 +483444,COc1cc2c(c(OC)c1)c(=O)nc(-c1cc(C)c(OCCO)c(C)c1)[nH]2,371.16015,[M+H]+,20.0,val,COc1cc(OC)c2c(=O)nc(-c3cc(C)c(OCCO)c(C)c3)[nH]c2c1 +483445,COc1cc2c(c(OC)c1)c(=O)nc(-c1cc(C)c(OCCO)c(C)c1)[nH]2,371.16015,[M+H]+,45.0,val,COc1cc(OC)c2c(=O)nc(-c3cc(C)c(OCCO)c(C)c3)[nH]c2c1 +483446,COc1c(OC)cc(C(=O)CCNc2cc3c(cc2)NC(=O)C(C)O3)cc1,369.1456,[M-H]-,20.0,val,COc1ccc(C(=O)CCNc2ccc3c(c2)OC(C)C(=O)N3)cc1OC +483447,COc1c(OC)cc(C(=O)CCNc2cc3c(cc2)NC(=O)C(C)O3)cc1,369.1456,[M-H]-,20.0,val,COc1ccc(C(=O)CCNc2ccc3c(c2)OC(C)C(=O)N3)cc1OC +483448,COc1c(OC)cc(C(=O)CCNc2cc3c(cc2)NC(=O)C(C)O3)cc1,369.1456,[M-H]-,60.0,val,COc1ccc(C(=O)CCNc2ccc3c(c2)OC(C)C(=O)N3)cc1OC +483449,COc1c(OC)cc(C(=O)CCNc2cc3c(cc2)NC(=O)C(C)O3)cc1,369.1456,[M-H]-,30.0,val,COc1ccc(C(=O)CCNc2ccc3c(c2)OC(C)C(=O)N3)cc1OC +483450,COc1c(OC)cc(C(=O)CCNc2cc3c(cc2)NC(=O)C(C)O3)cc1,369.1456,[M-H]-,20.0,val,COc1ccc(C(=O)CCNc2ccc3c(c2)OC(C)C(=O)N3)cc1OC +483451,COc1c(OC)cc(C(=O)CCNc2cc3c(cc2)NC(=O)C(C)O3)cc1,371.16015,[M+H]+,20.0,val,COc1ccc(C(=O)CCNc2ccc3c(c2)OC(C)C(=O)N3)cc1OC +483452,COc1c(OC)cc(C(=O)CCNc2cc3c(cc2)NC(=O)C(C)O3)cc1,371.16015,[M+H]+,20.0,val,COc1ccc(C(=O)CCNc2ccc3c(c2)OC(C)C(=O)N3)cc1OC +483453,COc1c(OC)cc(C(=O)CCNc2cc3c(cc2)NC(=O)C(C)O3)cc1,371.16015,[M+H]+,60.0,val,COc1ccc(C(=O)CCNc2ccc3c(c2)OC(C)C(=O)N3)cc1OC +483454,COc1c(OC)cc(C(=O)CCNc2cc3c(cc2)NC(=O)C(C)O3)cc1,371.16015,[M+H]+,15.0,val,COc1ccc(C(=O)CCNc2ccc3c(c2)OC(C)C(=O)N3)cc1OC +483455,COc1c(OC)cc(C(=O)CCNc2cc3c(cc2)NC(=O)C(C)O3)cc1,371.16015,[M+H]+,20.0,val,COc1ccc(C(=O)CCNc2ccc3c(c2)OC(C)C(=O)N3)cc1OC +483456,COc1c(OC)cc(C(=O)CCNc2cc3c(cc2)NC(=O)C(C)O3)cc1,371.16015,[M+H]+,60.0,val,COc1ccc(C(=O)CCNc2ccc3c(c2)OC(C)C(=O)N3)cc1OC +483457,COc1c(OC)cc(C(=O)CCNc2cc3c(cc2)NC(=O)C(C)O3)cc1,371.16015,[M+H]+,15.0,val,COc1ccc(C(=O)CCNc2ccc3c(c2)OC(C)C(=O)N3)cc1OC +483458,COc1c(OC)cc(C(=O)CCNc2cc3c(cc2)NC(=O)C(C)O3)cc1,371.16015,[M+H]+,20.0,val,COc1ccc(C(=O)CCNc2ccc3c(c2)OC(C)C(=O)N3)cc1OC +483459,COC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)c1ccc(OC)cc1,369.1456,[M-H]-,20.0,val,COC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)c1ccc(OC)cc1 +483460,COC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)c1ccc(OC)cc1,369.1456,[M-H]-,20.0,val,COC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)c1ccc(OC)cc1 +483461,COC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)c1ccc(OC)cc1,369.1456,[M-H]-,60.0,val,COC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)c1ccc(OC)cc1 +483462,COC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)c1ccc(OC)cc1,369.1456,[M-H]-,15.0,val,COC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)c1ccc(OC)cc1 +483463,COC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)c1ccc(OC)cc1,369.1456,[M-H]-,20.0,val,COC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)c1ccc(OC)cc1 +483464,COC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)c1ccc(OC)cc1,371.16015,[M+H]+,15.0,val,COC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)c1ccc(OC)cc1 +483465,COC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)c1ccc(OC)cc1,371.16015,[M+H]+,15.0,val,COC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)c1ccc(OC)cc1 +483466,COC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)c1ccc(OC)cc1,371.16015,[M+H]+,20.0,val,COC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)c1ccc(OC)cc1 +483467,COC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)c1ccc(OC)cc1,371.16015,[M+H]+,60.0,val,COC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)c1ccc(OC)cc1 +483468,COC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)c1ccc(OC)cc1,371.16015,[M+H]+,15.0,val,COC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)c1ccc(OC)cc1 +483469,COC(=O)c1ccc(NC(=O)c2ccnc(OCC3CCOCC3)c2)cc1,369.1456,[M-H]-,20.0,val,COC(=O)c1ccc(NC(=O)c2ccnc(OCC3CCOCC3)c2)cc1 +483470,COC(=O)c1ccc(NC(=O)c2ccnc(OCC3CCOCC3)c2)cc1,369.1456,[M-H]-,20.0,val,COC(=O)c1ccc(NC(=O)c2ccnc(OCC3CCOCC3)c2)cc1 +483471,COC(=O)c1ccc(NC(=O)c2ccnc(OCC3CCOCC3)c2)cc1,369.1456,[M-H]-,60.0,val,COC(=O)c1ccc(NC(=O)c2ccnc(OCC3CCOCC3)c2)cc1 +483472,COC(=O)c1ccc(NC(=O)c2ccnc(OCC3CCOCC3)c2)cc1,369.1456,[M-H]-,20.0,val,COC(=O)c1ccc(NC(=O)c2ccnc(OCC3CCOCC3)c2)cc1 +483473,COC(=O)c1ccc(NC(=O)c2ccnc(OCC3CCOCC3)c2)cc1,369.1456,[M-H]-,60.0,val,COC(=O)c1ccc(NC(=O)c2ccnc(OCC3CCOCC3)c2)cc1 +483474,COC(=O)c1ccc(NC(=O)c2ccnc(OCC3CCOCC3)c2)cc1,369.1456,[M-H]-,20.0,val,COC(=O)c1ccc(NC(=O)c2ccnc(OCC3CCOCC3)c2)cc1 +483475,COC(=O)c1ccc(NC(=O)c2ccnc(OCC3CCOCC3)c2)cc1,405.12227,[M+Cl]-,20.0,val,COC(=O)c1ccc(NC(=O)c2ccnc(OCC3CCOCC3)c2)cc1 +483476,COC(=O)c1ccc(NC(=O)c2ccnc(OCC3CCOCC3)c2)cc1,405.12227,[M+Cl]-,20.0,val,COC(=O)c1ccc(NC(=O)c2ccnc(OCC3CCOCC3)c2)cc1 +483477,COC(=O)c1ccc(NC(=O)c2ccnc(OCC3CCOCC3)c2)cc1,405.12227,[M+Cl]-,60.0,val,COC(=O)c1ccc(NC(=O)c2ccnc(OCC3CCOCC3)c2)cc1 +483478,COC(=O)c1ccc(NC(=O)c2ccnc(OCC3CCOCC3)c2)cc1,405.12227,[M+Cl]-,15.0,val,COC(=O)c1ccc(NC(=O)c2ccnc(OCC3CCOCC3)c2)cc1 +483479,COC(=O)c1ccc(NC(=O)c2ccnc(OCC3CCOCC3)c2)cc1,405.12227,[M+Cl]-,20.0,val,COC(=O)c1ccc(NC(=O)c2ccnc(OCC3CCOCC3)c2)cc1 +483480,COc1cc(OC)cc(C(=O)Nc2ccc(N3CCCC3=O)c(OC)c2)c1,369.1456,[M-H]-,20.0,val,COc1cc(OC)cc(C(=O)Nc2ccc(N3CCCC3=O)c(OC)c2)c1 +483481,COc1cc(OC)cc(C(=O)Nc2ccc(N3CCCC3=O)c(OC)c2)c1,369.1456,[M-H]-,20.0,val,COc1cc(OC)cc(C(=O)Nc2ccc(N3CCCC3=O)c(OC)c2)c1 +483482,COc1cc(OC)cc(C(=O)Nc2ccc(N3CCCC3=O)c(OC)c2)c1,369.1456,[M-H]-,45.0,val,COc1cc(OC)cc(C(=O)Nc2ccc(N3CCCC3=O)c(OC)c2)c1 +483483,COc1cc(OC)cc(C(=O)Nc2ccc(N3CCCC3=O)c(OC)c2)c1,369.1456,[M-H]-,60.0,val,COc1cc(OC)cc(C(=O)Nc2ccc(N3CCCC3=O)c(OC)c2)c1 +483484,COc1cc(OC)cc(C(=O)Nc2ccc(N3CCCC3=O)c(OC)c2)c1,369.1456,[M-H]-,20.0,val,COc1cc(OC)cc(C(=O)Nc2ccc(N3CCCC3=O)c(OC)c2)c1 +483485,COc1cc(OC)cc(C(=O)Nc2ccc(N3CCCC3=O)c(OC)c2)c1,369.1456,[M-H]-,45.0,val,COc1cc(OC)cc(C(=O)Nc2ccc(N3CCCC3=O)c(OC)c2)c1 +483486,COc1cc(OC)cc(C(=O)Nc2ccc(N3CCCC3=O)c(OC)c2)c1,369.1456,[M-H]-,60.0,val,COc1cc(OC)cc(C(=O)Nc2ccc(N3CCCC3=O)c(OC)c2)c1 +483487,COc1cc(OC)cc(C(=O)Nc2ccc(N3CCCC3=O)c(OC)c2)c1,369.1456,[M-H]-,20.0,val,COc1cc(OC)cc(C(=O)Nc2ccc(N3CCCC3=O)c(OC)c2)c1 +483488,COc1cc(OC)cc(C(=O)Nc2ccc(N3CCCC3=O)c(OC)c2)c1,405.12227,[M+Cl]-,15.0,val,COc1cc(OC)cc(C(=O)Nc2ccc(N3CCCC3=O)c(OC)c2)c1 +483489,COc1cc(OC)cc(C(=O)Nc2ccc(N3CCCC3=O)c(OC)c2)c1,405.12227,[M+Cl]-,20.0,val,COc1cc(OC)cc(C(=O)Nc2ccc(N3CCCC3=O)c(OC)c2)c1 +483490,COc1cc(OC)cc(C(=O)Nc2ccc(N3CCCC3=O)c(OC)c2)c1,405.12227,[M+Cl]-,60.0,val,COc1cc(OC)cc(C(=O)Nc2ccc(N3CCCC3=O)c(OC)c2)c1 +483491,COc1cc(OC)cc(C(=O)Nc2ccc(N3CCCC3=O)c(OC)c2)c1,405.12227,[M+Cl]-,15.0,val,COc1cc(OC)cc(C(=O)Nc2ccc(N3CCCC3=O)c(OC)c2)c1 +483492,COc1cc(OC)cc(C(=O)Nc2ccc(N3CCCC3=O)c(OC)c2)c1,415.15107,[M+FA]-,20.0,val,COc1cc(OC)cc(C(=O)Nc2ccc(N3CCCC3=O)c(OC)c2)c1 +483493,COc1cc(OC)cc(C(=O)Nc2ccc(N3CCCC3=O)c(OC)c2)c1,415.15107,[M+FA]-,20.0,val,COc1cc(OC)cc(C(=O)Nc2ccc(N3CCCC3=O)c(OC)c2)c1 +483494,COc1cc(OC)cc(C(=O)Nc2ccc(N3CCCC3=O)c(OC)c2)c1,415.15107,[M+FA]-,60.0,val,COc1cc(OC)cc(C(=O)Nc2ccc(N3CCCC3=O)c(OC)c2)c1 +483495,COc1cc(OC)cc(C(=O)Nc2ccc(N3CCCC3=O)c(OC)c2)c1,415.15107,[M+FA]-,15.0,val,COc1cc(OC)cc(C(=O)Nc2ccc(N3CCCC3=O)c(OC)c2)c1 +483496,COc1cc(OC)cc(C(=O)Nc2ccc(N3CCCC3=O)c(OC)c2)c1,415.15107,[M+FA]-,20.0,val,COc1cc(OC)cc(C(=O)Nc2ccc(N3CCCC3=O)c(OC)c2)c1 +483497,COC(=O)c1ccc(NC(=O)c2ccnc(OCC3CCOCC3)c2)cc1,371.16015,[M+H]+,20.0,val,COC(=O)c1ccc(NC(=O)c2ccnc(OCC3CCOCC3)c2)cc1 +483498,COC(=O)c1ccc(NC(=O)c2ccnc(OCC3CCOCC3)c2)cc1,371.16015,[M+H]+,20.0,val,COC(=O)c1ccc(NC(=O)c2ccnc(OCC3CCOCC3)c2)cc1 +483499,COC(=O)c1ccc(NC(=O)c2ccnc(OCC3CCOCC3)c2)cc1,371.16015,[M+H]+,60.0,val,COC(=O)c1ccc(NC(=O)c2ccnc(OCC3CCOCC3)c2)cc1 +483500,COC(=O)c1ccc(NC(=O)c2ccnc(OCC3CCOCC3)c2)cc1,371.16015,[M+H]+,15.0,val,COC(=O)c1ccc(NC(=O)c2ccnc(OCC3CCOCC3)c2)cc1 +483501,COC(=O)c1ccc(NC(=O)c2ccnc(OCC3CCOCC3)c2)cc1,371.16015,[M+H]+,20.0,val,COC(=O)c1ccc(NC(=O)c2ccnc(OCC3CCOCC3)c2)cc1 +483502,COc1cc(OC)cc(C(=O)Nc2ccc(N3CCCC3=O)c(OC)c2)c1,371.16015,[M+H]+,20.0,val,COc1cc(OC)cc(C(=O)Nc2ccc(N3CCCC3=O)c(OC)c2)c1 +483503,COc1cc(OC)cc(C(=O)Nc2ccc(N3CCCC3=O)c(OC)c2)c1,371.16015,[M+H]+,20.0,val,COc1cc(OC)cc(C(=O)Nc2ccc(N3CCCC3=O)c(OC)c2)c1 +483504,COc1cc(OC)cc(C(=O)Nc2ccc(N3CCCC3=O)c(OC)c2)c1,371.16015,[M+H]+,45.0,val,COc1cc(OC)cc(C(=O)Nc2ccc(N3CCCC3=O)c(OC)c2)c1 +483505,COc1cc(OC)cc(C(=O)Nc2ccc(N3CCCC3=O)c(OC)c2)c1,371.16015,[M+H]+,60.0,val,COc1cc(OC)cc(C(=O)Nc2ccc(N3CCCC3=O)c(OC)c2)c1 +483506,COc1cc(OC)cc(C(=O)Nc2ccc(N3CCCC3=O)c(OC)c2)c1,371.16015,[M+H]+,20.0,val,COc1cc(OC)cc(C(=O)Nc2ccc(N3CCCC3=O)c(OC)c2)c1 +483507,COc1cc(OC)cc(C(=O)Nc2ccc(N3CCCC3=O)c(OC)c2)c1,371.16015,[M+H]+,60.0,val,COc1cc(OC)cc(C(=O)Nc2ccc(N3CCCC3=O)c(OC)c2)c1 +483508,COc1cc(OC)cc(C(=O)Nc2ccc(N3CCCC3=O)c(OC)c2)c1,371.16015,[M+H]+,45.0,val,COc1cc(OC)cc(C(=O)Nc2ccc(N3CCCC3=O)c(OC)c2)c1 +483509,COc1cc(OC)cc(C(=O)Nc2ccc(N3CCCC3=O)c(OC)c2)c1,371.16015,[M+H]+,20.0,val,COc1cc(OC)cc(C(=O)Nc2ccc(N3CCCC3=O)c(OC)c2)c1 +483510,NC(=O)c1ccccc1NC(=O)CCCCC(=O)Nc1ccccc1C(N)=O,381.15683,[M-H]-,20.0,val,NC(=O)c1ccccc1NC(=O)CCCCC(=O)Nc1ccccc1C(N)=O +483511,NC(=O)c1ccccc1NC(=O)CCCCC(=O)Nc1ccccc1C(N)=O,381.15683,[M-H]-,20.0,val,NC(=O)c1ccccc1NC(=O)CCCCC(=O)Nc1ccccc1C(N)=O +483512,NC(=O)c1ccccc1NC(=O)CCCCC(=O)Nc1ccccc1C(N)=O,381.15683,[M-H]-,60.0,val,NC(=O)c1ccccc1NC(=O)CCCCC(=O)Nc1ccccc1C(N)=O +483513,NC(=O)c1ccccc1NC(=O)CCCCC(=O)Nc1ccccc1C(N)=O,381.15683,[M-H]-,15.0,val,NC(=O)c1ccccc1NC(=O)CCCCC(=O)Nc1ccccc1C(N)=O +483514,NC(=O)c1ccccc1NC(=O)CCCCC(=O)Nc1ccccc1C(N)=O,381.15683,[M-H]-,20.0,val,NC(=O)c1ccccc1NC(=O)CCCCC(=O)Nc1ccccc1C(N)=O +483515,NC(=O)c1ccccc1NC(=O)CCCCC(=O)Nc1ccccc1C(N)=O,381.15683,[M-H]-,60.0,val,NC(=O)c1ccccc1NC(=O)CCCCC(=O)Nc1ccccc1C(N)=O +483516,NC(=O)c1ccccc1NC(=O)CCCCC(=O)Nc1ccccc1C(N)=O,381.15683,[M-H]-,15.0,val,NC(=O)c1ccccc1NC(=O)CCCCC(=O)Nc1ccccc1C(N)=O +483517,NC(=O)c1ccccc1NC(=O)CCCCC(=O)Nc1ccccc1C(N)=O,381.15683,[M-H]-,20.0,val,NC(=O)c1ccccc1NC(=O)CCCCC(=O)Nc1ccccc1C(N)=O +483518,NC(=O)c1ccccc1NC(=O)CCCCC(=O)Nc1ccccc1C(N)=O,383.17138,[M+H]+,15.0,val,NC(=O)c1ccccc1NC(=O)CCCCC(=O)Nc1ccccc1C(N)=O +483519,NC(=O)c1ccccc1NC(=O)CCCCC(=O)Nc1ccccc1C(N)=O,383.17138,[M+H]+,15.0,val,NC(=O)c1ccccc1NC(=O)CCCCC(=O)Nc1ccccc1C(N)=O +483520,NC(=O)c1ccccc1NC(=O)CCCCC(=O)Nc1ccccc1C(N)=O,383.17138,[M+H]+,20.0,val,NC(=O)c1ccccc1NC(=O)CCCCC(=O)Nc1ccccc1C(N)=O +483521,NC(=O)c1ccccc1NC(=O)CCCCC(=O)Nc1ccccc1C(N)=O,383.17138,[M+H]+,60.0,val,NC(=O)c1ccccc1NC(=O)CCCCC(=O)Nc1ccccc1C(N)=O +483522,NC(=O)c1ccccc1NC(=O)CCCCC(=O)Nc1ccccc1C(N)=O,383.17138,[M+H]+,15.0,val,NC(=O)c1ccccc1NC(=O)CCCCC(=O)Nc1ccccc1C(N)=O +483523,Cc1c(C(=O)NC2CCCc3nn(C)cc32)sc(Cc2ccccc2)n1,367.15871,[M+H]+,20.0,val,Cc1nc(Cc2ccccc2)sc1C(=O)NC1CCCc2nn(C)cc21 +483524,Cc1c(C(=O)NC2CCCc3nn(C)cc32)sc(Cc2ccccc2)n1,367.15871,[M+H]+,20.0,val,Cc1nc(Cc2ccccc2)sc1C(=O)NC1CCCc2nn(C)cc21 +483525,Cc1c(C(=O)NC2CCCc3nn(C)cc32)sc(Cc2ccccc2)n1,367.15871,[M+H]+,60.0,val,Cc1nc(Cc2ccccc2)sc1C(=O)NC1CCCc2nn(C)cc21 +483526,Cc1c(C(=O)NC2CCCc3nn(C)cc32)sc(Cc2ccccc2)n1,367.15871,[M+H]+,30.0,val,Cc1nc(Cc2ccccc2)sc1C(=O)NC1CCCc2nn(C)cc21 +483527,Cc1c(C(=O)NC2CCCc3nn(C)cc32)sc(Cc2ccccc2)n1,367.15871,[M+H]+,20.0,val,Cc1nc(Cc2ccccc2)sc1C(=O)NC1CCCc2nn(C)cc21 +483528,Cc1c(C(=O)NC2CCCc3nn(C)cc32)sc(Cc2ccccc2)n1,367.15871,[M+H]+,60.0,val,Cc1nc(Cc2ccccc2)sc1C(=O)NC1CCCc2nn(C)cc21 +483529,Cc1c(C(=O)NC2CCCc3nn(C)cc32)sc(Cc2ccccc2)n1,367.15871,[M+H]+,30.0,val,Cc1nc(Cc2ccccc2)sc1C(=O)NC1CCCc2nn(C)cc21 +483530,Cc1c(C(=O)NC2CCCc3nn(C)cc32)sc(Cc2ccccc2)n1,367.15871,[M+H]+,20.0,val,Cc1nc(Cc2ccccc2)sc1C(=O)NC1CCCc2nn(C)cc21 +483531,c1ccc(-c2nc(=NCCN3CCOCC3)sn2-c2ccccc2)cc1,367.15871,[M+H]+,20.0,val,c1ccc(-c2nc(=NCCN3CCOCC3)sn2-c2ccccc2)cc1 +483532,c1ccc(-c2nc(=NCCN3CCOCC3)sn2-c2ccccc2)cc1,367.15871,[M+H]+,20.0,val,c1ccc(-c2nc(=NCCN3CCOCC3)sn2-c2ccccc2)cc1 +483533,c1ccc(-c2nc(=NCCN3CCOCC3)sn2-c2ccccc2)cc1,367.15871,[M+H]+,60.0,val,c1ccc(-c2nc(=NCCN3CCOCC3)sn2-c2ccccc2)cc1 +483534,c1ccc(-c2nc(=NCCN3CCOCC3)sn2-c2ccccc2)cc1,367.15871,[M+H]+,30.0,val,c1ccc(-c2nc(=NCCN3CCOCC3)sn2-c2ccccc2)cc1 +483535,c1ccc(-c2nc(=NCCN3CCOCC3)sn2-c2ccccc2)cc1,367.15871,[M+H]+,20.0,val,c1ccc(-c2nc(=NCCN3CCOCC3)sn2-c2ccccc2)cc1 +483536,c1ccc(-c2nc(=NCCN3CCOCC3)sn2-c2ccccc2)cc1,367.15871,[M+H]+,60.0,val,c1ccc(-c2nc(=NCCN3CCOCC3)sn2-c2ccccc2)cc1 +483537,c1ccc(-c2nc(=NCCN3CCOCC3)sn2-c2ccccc2)cc1,367.15871,[M+H]+,30.0,val,c1ccc(-c2nc(=NCCN3CCOCC3)sn2-c2ccccc2)cc1 +483538,c1ccc(-c2nc(=NCCN3CCOCC3)sn2-c2ccccc2)cc1,367.15871,[M+H]+,20.0,val,c1ccc(-c2nc(=NCCN3CCOCC3)sn2-c2ccccc2)cc1 +483539,O=C(NCCn1cc(-c2cccnc2)cn1)C1(c2cccs2)CCCC1,367.15871,[M+H]+,20.0,val,O=C(NCCn1cc(-c2cccnc2)cn1)C1(c2cccs2)CCCC1 +483540,O=C(NCCn1cc(-c2cccnc2)cn1)C1(c2cccs2)CCCC1,367.15871,[M+H]+,20.0,val,O=C(NCCn1cc(-c2cccnc2)cn1)C1(c2cccs2)CCCC1 +483541,O=C(NCCn1cc(-c2cccnc2)cn1)C1(c2cccs2)CCCC1,367.15871,[M+H]+,60.0,val,O=C(NCCn1cc(-c2cccnc2)cn1)C1(c2cccs2)CCCC1 +483542,O=C(NCCn1cc(-c2cccnc2)cn1)C1(c2cccs2)CCCC1,367.15871,[M+H]+,30.0,val,O=C(NCCn1cc(-c2cccnc2)cn1)C1(c2cccs2)CCCC1 +483543,O=C(NCCn1cc(-c2cccnc2)cn1)C1(c2cccs2)CCCC1,367.15871,[M+H]+,20.0,val,O=C(NCCn1cc(-c2cccnc2)cn1)C1(c2cccs2)CCCC1 +483544,O=C(NCCn1cc(-c2cccnc2)cn1)C1(c2cccs2)CCCC1,367.15871,[M+H]+,20.0,val,O=C(NCCn1cc(-c2cccnc2)cn1)C1(c2cccs2)CCCC1 +483545,O=C(NCCn1cc(-c2cccnc2)cn1)C1(c2cccs2)CCCC1,367.15871,[M+H]+,30.0,val,O=C(NCCn1cc(-c2cccnc2)cn1)C1(c2cccs2)CCCC1 +483546,O=C(NCCn1cc(-c2cccnc2)cn1)C1(c2cccs2)CCCC1,367.15871,[M+H]+,60.0,val,O=C(NCCn1cc(-c2cccnc2)cn1)C1(c2cccs2)CCCC1 +483547,O=C(CC(c1cccs1)n1cccc1)N1CCN(c2ccccn2)CC1,367.15871,[M+H]+,20.0,val,O=C(CC(c1cccs1)n1cccc1)N1CCN(c2ccccn2)CC1 +483548,O=C(CC(c1cccs1)n1cccc1)N1CCN(c2ccccn2)CC1,367.15871,[M+H]+,20.0,val,O=C(CC(c1cccs1)n1cccc1)N1CCN(c2ccccn2)CC1 +483549,O=C(CC(c1cccs1)n1cccc1)N1CCN(c2ccccn2)CC1,367.15871,[M+H]+,60.0,val,O=C(CC(c1cccs1)n1cccc1)N1CCN(c2ccccn2)CC1 +483550,O=C(CC(c1cccs1)n1cccc1)N1CCN(c2ccccn2)CC1,367.15871,[M+H]+,15.0,val,O=C(CC(c1cccs1)n1cccc1)N1CCN(c2ccccn2)CC1 +483551,O=C(CC(c1cccs1)n1cccc1)N1CCN(c2ccccn2)CC1,367.15871,[M+H]+,20.0,val,O=C(CC(c1cccs1)n1cccc1)N1CCN(c2ccccn2)CC1 +483552,O=C(CC(c1cccs1)n1cccc1)N1CCN(c2ccccn2)CC1,367.15871,[M+H]+,60.0,val,O=C(CC(c1cccs1)n1cccc1)N1CCN(c2ccccn2)CC1 +483553,O=C(CC(c1cccs1)n1cccc1)N1CCN(c2ccccn2)CC1,367.15871,[M+H]+,20.0,val,O=C(CC(c1cccs1)n1cccc1)N1CCN(c2ccccn2)CC1 +483554,O=C(CC(c1cccs1)n1cccc1)N1CCN(c2ccccn2)CC1,367.15871,[M+H]+,15.0,val,O=C(CC(c1cccs1)n1cccc1)N1CCN(c2ccccn2)CC1 +483555,O=C(OCc1cc(O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1)c1cc(O)c(O)cc1,437.10894,[M-H]-,20.0,val,O=C(OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c1)c1ccc(O)c(O)c1 +483556,O=C(OCc1cc(O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1)c1cc(O)c(O)cc1,437.10894,[M-H]-,20.0,val,O=C(OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c1)c1ccc(O)c(O)c1 +483557,O=C(OCc1cc(O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1)c1cc(O)c(O)cc1,437.10894,[M-H]-,60.0,val,O=C(OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c1)c1ccc(O)c(O)c1 +483558,O=C(OCc1cc(O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1)c1cc(O)c(O)cc1,437.10894,[M-H]-,30.0,val,O=C(OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c1)c1ccc(O)c(O)c1 +483559,O=C(OCc1cc(O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1)c1cc(O)c(O)cc1,437.10894,[M-H]-,20.0,val,O=C(OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c1)c1ccc(O)c(O)c1 +483560,O=C(OCc1cc(O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1)c1cc(O)c(O)cc1,473.08561,[M+Cl]-,20.0,val,O=C(OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c1)c1ccc(O)c(O)c1 +483561,O=C(OCc1cc(O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1)c1cc(O)c(O)cc1,473.08561,[M+Cl]-,20.0,val,O=C(OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c1)c1ccc(O)c(O)c1 +483562,O=C(OCc1cc(O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1)c1cc(O)c(O)cc1,473.08561,[M+Cl]-,30.0,val,O=C(OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c1)c1ccc(O)c(O)c1 +483563,O=C(OCc1cc(O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1)c1cc(O)c(O)cc1,456.15004,[M+NH4]+,20.0,val,O=C(OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c1)c1ccc(O)c(O)c1 +483564,O=C(OCc1cc(O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1)c1cc(O)c(O)cc1,456.15004,[M+NH4]+,20.0,val,O=C(OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c1)c1ccc(O)c(O)c1 +483565,O=C(OCc1cc(O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1)c1cc(O)c(O)cc1,456.15004,[M+NH4]+,60.0,val,O=C(OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c1)c1ccc(O)c(O)c1 +483566,O=C(OCc1cc(O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1)c1cc(O)c(O)cc1,456.15004,[M+NH4]+,15.0,val,O=C(OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c1)c1ccc(O)c(O)c1 +483567,O=C(OCc1cc(O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1)c1cc(O)c(O)cc1,456.15004,[M+NH4]+,20.0,val,O=C(OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c1)c1ccc(O)c(O)c1 +483568,O=C(OCc1cc(O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1)c1cc(O)c(O)cc1,456.15004,[M+NH4]+,60.0,val,O=C(OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c1)c1ccc(O)c(O)c1 +483569,O=C(OCc1cc(O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1)c1cc(O)c(O)cc1,456.15004,[M+NH4]+,15.0,val,O=C(OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c1)c1ccc(O)c(O)c1 +483570,O=C(OCc1cc(O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1)c1cc(O)c(O)cc1,456.15004,[M+NH4]+,20.0,val,O=C(OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c1)c1ccc(O)c(O)c1 +483571,COc1c(C(=O)N2C[C@@H](C)CC[C@H]2CNc2ncc(Br)cc2)cccc1F,436.10304,[M+H]+,20.0,val,COc1c(F)cccc1C(=O)N1C[C@@H](C)CC[C@H]1CNc1ccc(Br)cn1 +483572,COc1c(C(=O)N2C[C@@H](C)CC[C@H]2CNc2ncc(Br)cc2)cccc1F,436.10304,[M+H]+,20.0,val,COc1c(F)cccc1C(=O)N1C[C@@H](C)CC[C@H]1CNc1ccc(Br)cn1 +483573,COc1c(C(=O)N2C[C@@H](C)CC[C@H]2CNc2ncc(Br)cc2)cccc1F,436.10304,[M+H]+,60.0,val,COc1c(F)cccc1C(=O)N1C[C@@H](C)CC[C@H]1CNc1ccc(Br)cn1 +483574,COc1c(C(=O)N2C[C@@H](C)CC[C@H]2CNc2ncc(Br)cc2)cccc1F,436.10304,[M+H]+,30.0,val,COc1c(F)cccc1C(=O)N1C[C@@H](C)CC[C@H]1CNc1ccc(Br)cn1 +483575,COc1c(C(=O)N2C[C@@H](C)CC[C@H]2CNc2ncc(Br)cc2)cccc1F,436.10304,[M+H]+,20.0,val,COc1c(F)cccc1C(=O)N1C[C@@H](C)CC[C@H]1CNc1ccc(Br)cn1 +483576,COc1c2cc(F)cc(F)c2nc(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c1,408.17294,[M+H]+,20.0,val,COc1cc(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)nc2c(F)cc(F)cc12 +483577,COc1c2cc(F)cc(F)c2nc(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c1,408.17294,[M+H]+,20.0,val,COc1cc(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)nc2c(F)cc(F)cc12 +483578,COc1c2cc(F)cc(F)c2nc(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c1,408.17294,[M+H]+,60.0,val,COc1cc(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)nc2c(F)cc(F)cc12 +483579,COc1c2cc(F)cc(F)c2nc(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c1,408.17294,[M+H]+,15.0,val,COc1cc(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)nc2c(F)cc(F)cc12 +483580,COc1c2cc(F)cc(F)c2nc(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c1,408.17294,[M+H]+,20.0,val,COc1cc(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)nc2c(F)cc(F)cc12 +483581,O=C(c1c(N2CCCC2)cc(C(F)(F)F)cc1)N1CCC(c2c[nH]nc2)CC1,437.1806,[M+FA]-,20.0,val,O=C(c1ccc(C(F)(F)F)cc1N1CCCC1)N1CCC(c2cn[nH]c2)CC1 +483582,O=C(c1c(N2CCCC2)cc(C(F)(F)F)cc1)N1CCC(c2c[nH]nc2)CC1,437.1806,[M+FA]-,20.0,val,O=C(c1ccc(C(F)(F)F)cc1N1CCCC1)N1CCC(c2cn[nH]c2)CC1 +483583,O=C(c1c(N2CCCC2)cc(C(F)(F)F)cc1)N1CCC(c2c[nH]nc2)CC1,437.1806,[M+FA]-,60.0,val,O=C(c1ccc(C(F)(F)F)cc1N1CCCC1)N1CCC(c2cn[nH]c2)CC1 +483584,O=C(c1c(N2CCCC2)cc(C(F)(F)F)cc1)N1CCC(c2c[nH]nc2)CC1,437.1806,[M+FA]-,15.0,val,O=C(c1ccc(C(F)(F)F)cc1N1CCCC1)N1CCC(c2cn[nH]c2)CC1 +483585,O=C(c1c(N2CCCC2)cc(C(F)(F)F)cc1)N1CCC(c2c[nH]nc2)CC1,437.1806,[M+FA]-,20.0,val,O=C(c1ccc(C(F)(F)F)cc1N1CCCC1)N1CCC(c2cn[nH]c2)CC1 +483586,NCC1CCCn2ncc(C(=O)N(Cc3ccccc3C(F)(F)F)C3CC3)c12,393.18967,[M+H]+,20.0,val,NCC1CCCn2ncc(C(=O)N(Cc3ccccc3C(F)(F)F)C3CC3)c21 +483587,NCC1CCCn2ncc(C(=O)N(Cc3ccccc3C(F)(F)F)C3CC3)c12,393.18967,[M+H]+,20.0,val,NCC1CCCn2ncc(C(=O)N(Cc3ccccc3C(F)(F)F)C3CC3)c21 +483588,NCC1CCCn2ncc(C(=O)N(Cc3ccccc3C(F)(F)F)C3CC3)c12,393.18967,[M+H]+,60.0,val,NCC1CCCn2ncc(C(=O)N(Cc3ccccc3C(F)(F)F)C3CC3)c21 +483589,NCC1CCCn2ncc(C(=O)N(Cc3ccccc3C(F)(F)F)C3CC3)c12,393.18967,[M+H]+,30.0,val,NCC1CCCn2ncc(C(=O)N(Cc3ccccc3C(F)(F)F)C3CC3)c21 +483590,NCC1CCCn2ncc(C(=O)N(Cc3ccccc3C(F)(F)F)C3CC3)c12,393.18967,[M+H]+,20.0,val,NCC1CCCn2ncc(C(=O)N(Cc3ccccc3C(F)(F)F)C3CC3)c21 +483591,O=C(NCC1CCN(C2CC2)CC1)c1c(C(F)(F)F)n(-c2ccccc2)nc1,393.18967,[M+H]+,20.0,val,O=C(NCC1CCN(C2CC2)CC1)c1cnn(-c2ccccc2)c1C(F)(F)F +483592,O=C(NCC1CCN(C2CC2)CC1)c1c(C(F)(F)F)n(-c2ccccc2)nc1,393.18967,[M+H]+,20.0,val,O=C(NCC1CCN(C2CC2)CC1)c1cnn(-c2ccccc2)c1C(F)(F)F +483593,O=C(NCC1CCN(C2CC2)CC1)c1c(C(F)(F)F)n(-c2ccccc2)nc1,393.18967,[M+H]+,60.0,val,O=C(NCC1CCN(C2CC2)CC1)c1cnn(-c2ccccc2)c1C(F)(F)F +483594,O=C(NCC1CCN(C2CC2)CC1)c1c(C(F)(F)F)n(-c2ccccc2)nc1,393.18967,[M+H]+,20.0,val,O=C(NCC1CCN(C2CC2)CC1)c1cnn(-c2ccccc2)c1C(F)(F)F +483595,O=C(NCC1CCN(C2CC2)CC1)c1c(C(F)(F)F)n(-c2ccccc2)nc1,393.18967,[M+H]+,45.0,val,O=C(NCC1CCN(C2CC2)CC1)c1cnn(-c2ccccc2)c1C(F)(F)F +483596,O=C(NCC1CCN(C2CC2)CC1)c1c(C(F)(F)F)n(-c2ccccc2)nc1,393.18967,[M+H]+,60.0,val,O=C(NCC1CCN(C2CC2)CC1)c1cnn(-c2ccccc2)c1C(F)(F)F +483597,O=C(NCC1CCN(C2CC2)CC1)c1c(C(F)(F)F)n(-c2ccccc2)nc1,393.18967,[M+H]+,20.0,val,O=C(NCC1CCN(C2CC2)CC1)c1cnn(-c2ccccc2)c1C(F)(F)F +483598,O=C(NCC1CCN(C2CC2)CC1)c1c(C(F)(F)F)n(-c2ccccc2)nc1,393.18967,[M+H]+,45.0,val,O=C(NCC1CCN(C2CC2)CC1)c1cnn(-c2ccccc2)c1C(F)(F)F +483599,O=C(c1c(N2CCCC2)cc(C(F)(F)F)cc1)N1CCC(c2c[nH]nc2)CC1,393.18967,[M+H]+,20.0,val,O=C(c1ccc(C(F)(F)F)cc1N1CCCC1)N1CCC(c2cn[nH]c2)CC1 +483600,O=C(c1c(N2CCCC2)cc(C(F)(F)F)cc1)N1CCC(c2c[nH]nc2)CC1,393.18967,[M+H]+,20.0,val,O=C(c1ccc(C(F)(F)F)cc1N1CCCC1)N1CCC(c2cn[nH]c2)CC1 +483601,O=C(c1c(N2CCCC2)cc(C(F)(F)F)cc1)N1CCC(c2c[nH]nc2)CC1,393.18967,[M+H]+,60.0,val,O=C(c1ccc(C(F)(F)F)cc1N1CCCC1)N1CCC(c2cn[nH]c2)CC1 +483602,O=C(c1c(N2CCCC2)cc(C(F)(F)F)cc1)N1CCC(c2c[nH]nc2)CC1,393.18967,[M+H]+,30.0,val,O=C(c1ccc(C(F)(F)F)cc1N1CCCC1)N1CCC(c2cn[nH]c2)CC1 +483603,O=C(c1c(N2CCCC2)cc(C(F)(F)F)cc1)N1CCC(c2c[nH]nc2)CC1,393.18967,[M+H]+,20.0,val,O=C(c1ccc(C(F)(F)F)cc1N1CCCC1)N1CCC(c2cn[nH]c2)CC1 +483604,O=C(c1c(N2CCCC2)cc(C(F)(F)F)cc1)N1CCC(c2c[nH]nc2)CC1,393.18967,[M+H]+,60.0,val,O=C(c1ccc(C(F)(F)F)cc1N1CCCC1)N1CCC(c2cn[nH]c2)CC1 +483605,O=C(c1c(N2CCCC2)cc(C(F)(F)F)cc1)N1CCC(c2c[nH]nc2)CC1,393.18967,[M+H]+,30.0,val,O=C(c1ccc(C(F)(F)F)cc1N1CCCC1)N1CCC(c2cn[nH]c2)CC1 +483606,O=C(c1c(N2CCCC2)cc(C(F)(F)F)cc1)N1CCC(c2c[nH]nc2)CC1,393.18967,[M+H]+,20.0,val,O=C(c1ccc(C(F)(F)F)cc1N1CCCC1)N1CCC(c2cn[nH]c2)CC1 +483607,O=C(NCCCc1ccccc1)NCC1(c2ccc(F)cc2)CC1,371.17764,[M+FA]-,20.0,val,O=C(NCCCc1ccccc1)NCC1(c2ccc(F)cc2)CC1 +483608,O=C(NCCCc1ccccc1)NCC1(c2ccc(F)cc2)CC1,371.17764,[M+FA]-,15.0,val,O=C(NCCCc1ccccc1)NCC1(c2ccc(F)cc2)CC1 +483609,O=C(NCCCc1ccccc1)NCC1(c2ccc(F)cc2)CC1,371.17764,[M+FA]-,20.0,val,O=C(NCCCc1ccccc1)NCC1(c2ccc(F)cc2)CC1 +483610,O=C(NCCCc1ccccc1)NCC1(c2ccc(F)cc2)CC1,371.17764,[M+FA]-,15.0,val,O=C(NCCCc1ccccc1)NCC1(c2ccc(F)cc2)CC1 +483611,O=C(NCCCc1ccccc1)NCC1(c2ccc(F)cc2)CC1,371.17764,[M+FA]-,60.0,val,O=C(NCCCc1ccccc1)NCC1(c2ccc(F)cc2)CC1 +483612,O=C(NCCCc1ccccc1)NCC1(c2ccc(F)cc2)CC1,327.18672,[M+H]+,20.0,val,O=C(NCCCc1ccccc1)NCC1(c2ccc(F)cc2)CC1 +483613,O=C(NCCCc1ccccc1)NCC1(c2ccc(F)cc2)CC1,327.18672,[M+H]+,20.0,val,O=C(NCCCc1ccccc1)NCC1(c2ccc(F)cc2)CC1 +483614,O=C(NCCCc1ccccc1)NCC1(c2ccc(F)cc2)CC1,327.18672,[M+H]+,30.0,val,O=C(NCCCc1ccccc1)NCC1(c2ccc(F)cc2)CC1 +483615,O=C(NCCCc1ccccc1)NCC1(c2ccc(F)cc2)CC1,327.18672,[M+H]+,60.0,val,O=C(NCCCc1ccccc1)NCC1(c2ccc(F)cc2)CC1 +483616,O=C(NCCCc1ccccc1)NCC1(c2ccc(F)cc2)CC1,327.18672,[M+H]+,15.0,val,O=C(NCCCc1ccccc1)NCC1(c2ccc(F)cc2)CC1 +483617,O=C(NCCCc1ccccc1)NCC1(c2ccc(F)cc2)CC1,327.18672,[M+H]+,20.0,val,O=C(NCCCc1ccccc1)NCC1(c2ccc(F)cc2)CC1 +483618,O=C(NCCCc1ccccc1)NCC1(c2ccc(F)cc2)CC1,327.18672,[M+H]+,20.0,val,O=C(NCCCc1ccccc1)NCC1(c2ccc(F)cc2)CC1 +483619,O=C(NCCCc1ccccc1)NCC1(c2ccc(F)cc2)CC1,327.18672,[M+H]+,60.0,val,O=C(NCCCc1ccccc1)NCC1(c2ccc(F)cc2)CC1 +483620,CC(C)n1cnc(S(=O)(=O)N2CCN(c3ncnc(-c4ccccc4)c3F)CC2)c1,431.166,[M+H]+,20.0,val,CC(C)n1cnc(S(=O)(=O)N2CCN(c3ncnc(-c4ccccc4)c3F)CC2)c1 +483621,CC(C)n1cnc(S(=O)(=O)N2CCN(c3ncnc(-c4ccccc4)c3F)CC2)c1,431.166,[M+H]+,20.0,val,CC(C)n1cnc(S(=O)(=O)N2CCN(c3ncnc(-c4ccccc4)c3F)CC2)c1 +483622,CC(C)n1cnc(S(=O)(=O)N2CCN(c3ncnc(-c4ccccc4)c3F)CC2)c1,431.166,[M+H]+,45.0,val,CC(C)n1cnc(S(=O)(=O)N2CCN(c3ncnc(-c4ccccc4)c3F)CC2)c1 +483623,CC(C)n1cnc(S(=O)(=O)N2CCN(c3ncnc(-c4ccccc4)c3F)CC2)c1,431.166,[M+H]+,60.0,val,CC(C)n1cnc(S(=O)(=O)N2CCN(c3ncnc(-c4ccccc4)c3F)CC2)c1 +483624,CC(C)n1cnc(S(=O)(=O)N2CCN(c3ncnc(-c4ccccc4)c3F)CC2)c1,431.166,[M+H]+,20.0,val,CC(C)n1cnc(S(=O)(=O)N2CCN(c3ncnc(-c4ccccc4)c3F)CC2)c1 +483625,CC(C)n1cnc(S(=O)(=O)N2CCN(c3ncnc(-c4ccccc4)c3F)CC2)c1,431.166,[M+H]+,60.0,val,CC(C)n1cnc(S(=O)(=O)N2CCN(c3ncnc(-c4ccccc4)c3F)CC2)c1 +483626,CC(C)n1cnc(S(=O)(=O)N2CCN(c3ncnc(-c4ccccc4)c3F)CC2)c1,431.166,[M+H]+,45.0,val,CC(C)n1cnc(S(=O)(=O)N2CCN(c3ncnc(-c4ccccc4)c3F)CC2)c1 +483627,CC(C)n1cnc(S(=O)(=O)N2CCN(c3ncnc(-c4ccccc4)c3F)CC2)c1,431.166,[M+H]+,20.0,val,CC(C)n1cnc(S(=O)(=O)N2CCN(c3ncnc(-c4ccccc4)c3F)CC2)c1 +483628,O=C(NC1CCN(c2nnc3ccccn23)CC1)c1cc2c(s1)CCCC2,426.16053,[M+FA]-,20.0,val,O=C(NC1CCN(c2nnc3ccccn23)CC1)c1cc2c(s1)CCCC2 +483629,O=C(NC1CCN(c2nnc3ccccn23)CC1)c1cc2c(s1)CCCC2,426.16053,[M+FA]-,20.0,val,O=C(NC1CCN(c2nnc3ccccn23)CC1)c1cc2c(s1)CCCC2 +483630,O=C(NC1CCN(c2nnc3ccccn23)CC1)c1cc2c(s1)CCCC2,426.16053,[M+FA]-,60.0,val,O=C(NC1CCN(c2nnc3ccccn23)CC1)c1cc2c(s1)CCCC2 +483631,O=C(NC1CCN(c2nnc3ccccn23)CC1)c1cc2c(s1)CCCC2,426.16053,[M+FA]-,15.0,val,O=C(NC1CCN(c2nnc3ccccn23)CC1)c1cc2c(s1)CCCC2 +483632,O=C(NC1CCN(c2nnc3ccccn23)CC1)c1cc2c(s1)CCCC2,426.16053,[M+FA]-,20.0,val,O=C(NC1CCN(c2nnc3ccccn23)CC1)c1cc2c(s1)CCCC2 +483633,O=C(NC1CCN(c2nnc3ccccn23)CC1)c1cc2c(s1)CCCC2,382.16961,[M+H]+,20.0,val,O=C(NC1CCN(c2nnc3ccccn23)CC1)c1cc2c(s1)CCCC2 +483634,O=C(NC1CCN(c2nnc3ccccn23)CC1)c1cc2c(s1)CCCC2,382.16961,[M+H]+,20.0,val,O=C(NC1CCN(c2nnc3ccccn23)CC1)c1cc2c(s1)CCCC2 +483635,O=C(NC1CCN(c2nnc3ccccn23)CC1)c1cc2c(s1)CCCC2,382.16961,[M+H]+,45.0,val,O=C(NC1CCN(c2nnc3ccccn23)CC1)c1cc2c(s1)CCCC2 +483636,O=C(NC1CCN(c2nnc3ccccn23)CC1)c1cc2c(s1)CCCC2,382.16961,[M+H]+,60.0,val,O=C(NC1CCN(c2nnc3ccccn23)CC1)c1cc2c(s1)CCCC2 +483637,O=C(NC1CCN(c2nnc3ccccn23)CC1)c1cc2c(s1)CCCC2,382.16961,[M+H]+,20.0,val,O=C(NC1CCN(c2nnc3ccccn23)CC1)c1cc2c(s1)CCCC2 +483638,O=C(NC1CCN(c2nnc3ccccn23)CC1)c1cc2c(s1)CCCC2,382.16961,[M+H]+,60.0,val,O=C(NC1CCN(c2nnc3ccccn23)CC1)c1cc2c(s1)CCCC2 +483639,O=C(NC1CCN(c2nnc3ccccn23)CC1)c1cc2c(s1)CCCC2,382.16961,[M+H]+,45.0,val,O=C(NC1CCN(c2nnc3ccccn23)CC1)c1cc2c(s1)CCCC2 +483640,O=C(NC1CCN(c2nnc3ccccn23)CC1)c1cc2c(s1)CCCC2,382.16961,[M+H]+,20.0,val,O=C(NC1CCN(c2nnc3ccccn23)CC1)c1cc2c(s1)CCCC2 +483641,O=C(CSc1ccncc1)N1CC2CN(c3ccc(C4CC4)nn3)CC2C1,382.16961,[M+H]+,20.0,val,O=C(CSc1ccncc1)N1CC2CN(c3ccc(C4CC4)nn3)CC2C1 +483642,O=C(CSc1ccncc1)N1CC2CN(c3ccc(C4CC4)nn3)CC2C1,382.16961,[M+H]+,20.0,val,O=C(CSc1ccncc1)N1CC2CN(c3ccc(C4CC4)nn3)CC2C1 +483643,O=C(CSc1ccncc1)N1CC2CN(c3ccc(C4CC4)nn3)CC2C1,382.16961,[M+H]+,45.0,val,O=C(CSc1ccncc1)N1CC2CN(c3ccc(C4CC4)nn3)CC2C1 +483644,O=C(CSc1ccncc1)N1CC2CN(c3ccc(C4CC4)nn3)CC2C1,382.16961,[M+H]+,60.0,val,O=C(CSc1ccncc1)N1CC2CN(c3ccc(C4CC4)nn3)CC2C1 +483645,O=C(CSc1ccncc1)N1CC2CN(c3ccc(C4CC4)nn3)CC2C1,382.16961,[M+H]+,20.0,val,O=C(CSc1ccncc1)N1CC2CN(c3ccc(C4CC4)nn3)CC2C1 +483646,Cc1ccc(-c2nc3sc(N4CCCCC4)nn3c2NC(=O)C2CC2)cc1,382.16961,[M+H]+,20.0,val,Cc1ccc(-c2nc3sc(N4CCCCC4)nn3c2NC(=O)C2CC2)cc1 +483647,Cc1ccc(-c2nc3sc(N4CCCCC4)nn3c2NC(=O)C2CC2)cc1,382.16961,[M+H]+,20.0,val,Cc1ccc(-c2nc3sc(N4CCCCC4)nn3c2NC(=O)C2CC2)cc1 +483648,Cc1ccc(-c2nc3sc(N4CCCCC4)nn3c2NC(=O)C2CC2)cc1,382.16961,[M+H]+,45.0,val,Cc1ccc(-c2nc3sc(N4CCCCC4)nn3c2NC(=O)C2CC2)cc1 +483649,Cc1ccc(-c2nc3sc(N4CCCCC4)nn3c2NC(=O)C2CC2)cc1,382.16961,[M+H]+,60.0,val,Cc1ccc(-c2nc3sc(N4CCCCC4)nn3c2NC(=O)C2CC2)cc1 +483650,Cc1ccc(-c2nc3sc(N4CCCCC4)nn3c2NC(=O)C2CC2)cc1,382.16961,[M+H]+,20.0,val,Cc1ccc(-c2nc3sc(N4CCCCC4)nn3c2NC(=O)C2CC2)cc1 +483651,Cc1cccc2nnc(N3CCN(C(=O)c4cc5c(s4)CCCC5)CC3)n12,382.16961,[M+H]+,20.0,val,Cc1cccc2nnc(N3CCN(C(=O)c4cc5c(s4)CCCC5)CC3)n12 +483652,Cc1cccc2nnc(N3CCN(C(=O)c4cc5c(s4)CCCC5)CC3)n12,382.16961,[M+H]+,20.0,val,Cc1cccc2nnc(N3CCN(C(=O)c4cc5c(s4)CCCC5)CC3)n12 +483653,Cc1cccc2nnc(N3CCN(C(=O)c4cc5c(s4)CCCC5)CC3)n12,382.16961,[M+H]+,45.0,val,Cc1cccc2nnc(N3CCN(C(=O)c4cc5c(s4)CCCC5)CC3)n12 +483654,Cc1cccc2nnc(N3CCN(C(=O)c4cc5c(s4)CCCC5)CC3)n12,382.16961,[M+H]+,60.0,val,Cc1cccc2nnc(N3CCN(C(=O)c4cc5c(s4)CCCC5)CC3)n12 +483655,Cc1cccc2nnc(N3CCN(C(=O)c4cc5c(s4)CCCC5)CC3)n12,382.16961,[M+H]+,20.0,val,Cc1cccc2nnc(N3CCN(C(=O)c4cc5c(s4)CCCC5)CC3)n12 +483656,Cc1cccc2nnc(N3CCN(C(=O)c4cc5c(s4)CCCC5)CC3)n12,382.16961,[M+H]+,45.0,val,Cc1cccc2nnc(N3CCN(C(=O)c4cc5c(s4)CCCC5)CC3)n12 +483657,Cc1cccc2nnc(N3CCN(C(=O)c4cc5c(s4)CCCC5)CC3)n12,382.16961,[M+H]+,60.0,val,Cc1cccc2nnc(N3CCN(C(=O)c4cc5c(s4)CCCC5)CC3)n12 +483658,Cc1cccc2nnc(N3CCN(C(=O)c4cc5c(s4)CCCC5)CC3)n12,382.16961,[M+H]+,20.0,val,Cc1cccc2nnc(N3CCN(C(=O)c4cc5c(s4)CCCC5)CC3)n12 +483659,CC(C)Oc1ccc(C(=O)N2CCN(c3ccc(-n4cncn4)nn3)CC2)cc1,394.1986,[M+H]+,20.0,val,CC(C)Oc1ccc(C(=O)N2CCN(c3ccc(-n4cncn4)nn3)CC2)cc1 +483660,CC(C)Oc1ccc(C(=O)N2CCN(c3ccc(-n4cncn4)nn3)CC2)cc1,394.1986,[M+H]+,20.0,val,CC(C)Oc1ccc(C(=O)N2CCN(c3ccc(-n4cncn4)nn3)CC2)cc1 +483661,CC(C)Oc1ccc(C(=O)N2CCN(c3ccc(-n4cncn4)nn3)CC2)cc1,394.1986,[M+H]+,60.0,val,CC(C)Oc1ccc(C(=O)N2CCN(c3ccc(-n4cncn4)nn3)CC2)cc1 +483662,CC(C)Oc1ccc(C(=O)N2CCN(c3ccc(-n4cncn4)nn3)CC2)cc1,394.1986,[M+H]+,15.0,val,CC(C)Oc1ccc(C(=O)N2CCN(c3ccc(-n4cncn4)nn3)CC2)cc1 +483663,CC(C)Oc1ccc(C(=O)N2CCN(c3ccc(-n4cncn4)nn3)CC2)cc1,394.1986,[M+H]+,20.0,val,CC(C)Oc1ccc(C(=O)N2CCN(c3ccc(-n4cncn4)nn3)CC2)cc1 +483664,CC(C)Oc1ccc(C(=O)N2CCN(c3ccc(-n4cncn4)nn3)CC2)cc1,394.1986,[M+H]+,60.0,val,CC(C)Oc1ccc(C(=O)N2CCN(c3ccc(-n4cncn4)nn3)CC2)cc1 +483665,CC(C)Oc1ccc(C(=O)N2CCN(c3ccc(-n4cncn4)nn3)CC2)cc1,394.1986,[M+H]+,20.0,val,CC(C)Oc1ccc(C(=O)N2CCN(c3ccc(-n4cncn4)nn3)CC2)cc1 +483666,CC(C)Oc1ccc(C(=O)N2CCN(c3ccc(-n4cncn4)nn3)CC2)cc1,394.1986,[M+H]+,15.0,val,CC(C)Oc1ccc(C(=O)N2CCN(c3ccc(-n4cncn4)nn3)CC2)cc1 +483667,CCOC(=O)c1ccc(CNC(=O)C2(C)COC(c3ccccc3)OC2)o1,374.15981,[M+H]+,20.0,val,CCOC(=O)c1ccc(CNC(=O)C2(C)COC(c3ccccc3)OC2)o1 +483668,CCOC(=O)c1ccc(CNC(=O)C2(C)COC(c3ccccc3)OC2)o1,374.15981,[M+H]+,20.0,val,CCOC(=O)c1ccc(CNC(=O)C2(C)COC(c3ccccc3)OC2)o1 +483669,CCOC(=O)c1ccc(CNC(=O)C2(C)COC(c3ccccc3)OC2)o1,374.15981,[M+H]+,60.0,val,CCOC(=O)c1ccc(CNC(=O)C2(C)COC(c3ccccc3)OC2)o1 +483670,CCOC(=O)c1ccc(CNC(=O)C2(C)COC(c3ccccc3)OC2)o1,374.15981,[M+H]+,15.0,val,CCOC(=O)c1ccc(CNC(=O)C2(C)COC(c3ccccc3)OC2)o1 +483671,CCOC(=O)c1ccc(CNC(=O)C2(C)COC(c3ccccc3)OC2)o1,374.15981,[M+H]+,20.0,val,CCOC(=O)c1ccc(CNC(=O)C2(C)COC(c3ccccc3)OC2)o1 +483672,CCOC(=O)c1ccc(CNC(=O)C2(C)COC(c3ccccc3)OC2)o1,391.18636,[M+NH4]+,20.0,val,CCOC(=O)c1ccc(CNC(=O)C2(C)COC(c3ccccc3)OC2)o1 +483673,CCOC(=O)c1ccc(CNC(=O)C2(C)COC(c3ccccc3)OC2)o1,391.18636,[M+NH4]+,20.0,val,CCOC(=O)c1ccc(CNC(=O)C2(C)COC(c3ccccc3)OC2)o1 +483674,CCOC(=O)c1ccc(CNC(=O)C2(C)COC(c3ccccc3)OC2)o1,391.18636,[M+NH4]+,60.0,val,CCOC(=O)c1ccc(CNC(=O)C2(C)COC(c3ccccc3)OC2)o1 +483675,CCOC(=O)c1ccc(CNC(=O)C2(C)COC(c3ccccc3)OC2)o1,391.18636,[M+NH4]+,20.0,val,CCOC(=O)c1ccc(CNC(=O)C2(C)COC(c3ccccc3)OC2)o1 +483676,CCOC(=O)c1ccc(CNC(=O)C2(C)COC(c3ccccc3)OC2)o1,391.18636,[M+NH4]+,45.0,val,CCOC(=O)c1ccc(CNC(=O)C2(C)COC(c3ccccc3)OC2)o1 +483677,CC(C)Oc1ccccc1NC(=O)c1ccc(S(=O)(=O)C2CCS(=O)(=O)C2)cc1,436.0894,[M-H]-,20.0,val,CC(C)Oc1ccccc1NC(=O)c1ccc(S(=O)(=O)C2CCS(=O)(=O)C2)cc1 +483678,CC(C)Oc1ccccc1NC(=O)c1ccc(S(=O)(=O)C2CCS(=O)(=O)C2)cc1,436.0894,[M-H]-,20.0,val,CC(C)Oc1ccccc1NC(=O)c1ccc(S(=O)(=O)C2CCS(=O)(=O)C2)cc1 +483679,CC(C)Oc1ccccc1NC(=O)c1ccc(S(=O)(=O)C2CCS(=O)(=O)C2)cc1,436.0894,[M-H]-,60.0,val,CC(C)Oc1ccccc1NC(=O)c1ccc(S(=O)(=O)C2CCS(=O)(=O)C2)cc1 +483680,CC(C)Oc1ccccc1NC(=O)c1ccc(S(=O)(=O)C2CCS(=O)(=O)C2)cc1,436.0894,[M-H]-,20.0,val,CC(C)Oc1ccccc1NC(=O)c1ccc(S(=O)(=O)C2CCS(=O)(=O)C2)cc1 +483681,CC(C)Oc1ccccc1NC(=O)c1ccc(S(=O)(=O)C2CCS(=O)(=O)C2)cc1,436.0894,[M-H]-,45.0,val,CC(C)Oc1ccccc1NC(=O)c1ccc(S(=O)(=O)C2CCS(=O)(=O)C2)cc1 +483682,CC(C)Oc1ccccc1NC(=O)c1ccc(S(=O)(=O)C2CCS(=O)(=O)C2)cc1,436.0894,[M-H]-,60.0,val,CC(C)Oc1ccccc1NC(=O)c1ccc(S(=O)(=O)C2CCS(=O)(=O)C2)cc1 +483683,CC(C)Oc1ccccc1NC(=O)c1ccc(S(=O)(=O)C2CCS(=O)(=O)C2)cc1,436.0894,[M-H]-,20.0,val,CC(C)Oc1ccccc1NC(=O)c1ccc(S(=O)(=O)C2CCS(=O)(=O)C2)cc1 +483684,CC(C)Oc1ccccc1NC(=O)c1ccc(S(=O)(=O)C2CCS(=O)(=O)C2)cc1,436.0894,[M-H]-,45.0,val,CC(C)Oc1ccccc1NC(=O)c1ccc(S(=O)(=O)C2CCS(=O)(=O)C2)cc1 +483685,CC(C)Oc1ccccc1NC(=O)c1ccc(S(=O)(=O)C2CCS(=O)(=O)C2)cc1,472.06608,[M+Cl]-,20.0,val,CC(C)Oc1ccccc1NC(=O)c1ccc(S(=O)(=O)C2CCS(=O)(=O)C2)cc1 +483686,C/C(=N\NC(=O)c1nn(C)c(C)c1Br)c1ccc(NC(=O)C2CCCC2)cc1,446.11861,[M+H]+,20.0,val,C/C(=N\NC(=O)c1nn(C)c(C)c1Br)c1ccc(NC(=O)C2CCCC2)cc1 +483687,C/C(=N\NC(=O)c1nn(C)c(C)c1Br)c1ccc(NC(=O)C2CCCC2)cc1,446.11861,[M+H]+,20.0,val,C/C(=N\NC(=O)c1nn(C)c(C)c1Br)c1ccc(NC(=O)C2CCCC2)cc1 +483688,C/C(=N\NC(=O)c1nn(C)c(C)c1Br)c1ccc(NC(=O)C2CCCC2)cc1,446.11861,[M+H]+,60.0,val,C/C(=N\NC(=O)c1nn(C)c(C)c1Br)c1ccc(NC(=O)C2CCCC2)cc1 +483689,C/C(=N\NC(=O)c1nn(C)c(C)c1Br)c1ccc(NC(=O)C2CCCC2)cc1,446.11861,[M+H]+,30.0,val,C/C(=N\NC(=O)c1nn(C)c(C)c1Br)c1ccc(NC(=O)C2CCCC2)cc1 +483690,C/C(=N\NC(=O)c1nn(C)c(C)c1Br)c1ccc(NC(=O)C2CCCC2)cc1,446.11861,[M+H]+,20.0,val,C/C(=N\NC(=O)c1nn(C)c(C)c1Br)c1ccc(NC(=O)C2CCCC2)cc1 +483691,Cc1nc2c(CCC2)c(N2CC3CN(C(=O)c4cn(C)nc4C(F)F)CC3C2)n1,403.20524,[M+H]+,20.0,val,Cc1nc2c(c(N3CC4CN(C(=O)c5cn(C)nc5C(F)F)CC4C3)n1)CCC2 +483692,Cc1nc2c(CCC2)c(N2CC3CN(C(=O)c4cn(C)nc4C(F)F)CC3C2)n1,403.20524,[M+H]+,20.0,val,Cc1nc2c(c(N3CC4CN(C(=O)c5cn(C)nc5C(F)F)CC4C3)n1)CCC2 +483693,Cc1nc2c(CCC2)c(N2CC3CN(C(=O)c4cn(C)nc4C(F)F)CC3C2)n1,403.20524,[M+H]+,60.0,val,Cc1nc2c(c(N3CC4CN(C(=O)c5cn(C)nc5C(F)F)CC4C3)n1)CCC2 +483694,Cc1nc2c(CCC2)c(N2CC3CN(C(=O)c4cn(C)nc4C(F)F)CC3C2)n1,403.20524,[M+H]+,20.0,val,Cc1nc2c(c(N3CC4CN(C(=O)c5cn(C)nc5C(F)F)CC4C3)n1)CCC2 +483695,Cc1nc2c(CCC2)c(N2CC3CN(C(=O)c4cn(C)nc4C(F)F)CC3C2)n1,403.20524,[M+H]+,45.0,val,Cc1nc2c(c(N3CC4CN(C(=O)c5cn(C)nc5C(F)F)CC4C3)n1)CCC2 +483696,Cc1nc2c(CCC2)c(N2CC3CN(C(=O)c4cn(C)nc4C(F)F)CC3C2)n1,403.20524,[M+H]+,60.0,val,Cc1nc2c(c(N3CC4CN(C(=O)c5cn(C)nc5C(F)F)CC4C3)n1)CCC2 +483697,Cc1nc2c(CCC2)c(N2CC3CN(C(=O)c4cn(C)nc4C(F)F)CC3C2)n1,403.20524,[M+H]+,20.0,val,Cc1nc2c(c(N3CC4CN(C(=O)c5cn(C)nc5C(F)F)CC4C3)n1)CCC2 +483698,Cc1c(CCC(=O)NC2(c3cc(OC(F)(F)F)ccc3)CCOCC2)cnn1C,410.1697,[M-H]-,20.0,val,Cc1c(CCC(=O)NC2(c3cccc(OC(F)(F)F)c3)CCOCC2)cnn1C +483699,Cc1c(CCC(=O)NC2(c3cc(OC(F)(F)F)ccc3)CCOCC2)cnn1C,410.1697,[M-H]-,20.0,val,Cc1c(CCC(=O)NC2(c3cccc(OC(F)(F)F)c3)CCOCC2)cnn1C +483700,Cc1c(CCC(=O)NC2(c3cc(OC(F)(F)F)ccc3)CCOCC2)cnn1C,410.1697,[M-H]-,60.0,val,Cc1c(CCC(=O)NC2(c3cccc(OC(F)(F)F)c3)CCOCC2)cnn1C +483701,Cc1c(CCC(=O)NC2(c3cc(OC(F)(F)F)ccc3)CCOCC2)cnn1C,410.1697,[M-H]-,30.0,val,Cc1c(CCC(=O)NC2(c3cccc(OC(F)(F)F)c3)CCOCC2)cnn1C +483702,Cc1c(CCC(=O)NC2(c3cc(OC(F)(F)F)ccc3)CCOCC2)cnn1C,410.1697,[M-H]-,20.0,val,Cc1c(CCC(=O)NC2(c3cccc(OC(F)(F)F)c3)CCOCC2)cnn1C +483703,Cc1c(CCC(=O)NC2(c3cc(OC(F)(F)F)ccc3)CCOCC2)cnn1C,446.14638,[M+Cl]-,20.0,val,Cc1c(CCC(=O)NC2(c3cccc(OC(F)(F)F)c3)CCOCC2)cnn1C +483704,Cc1c(CCC(=O)NC2(c3cc(OC(F)(F)F)ccc3)CCOCC2)cnn1C,446.14638,[M+Cl]-,60.0,val,Cc1c(CCC(=O)NC2(c3cccc(OC(F)(F)F)c3)CCOCC2)cnn1C +483705,Cc1c(CCC(=O)NC2(c3cc(OC(F)(F)F)ccc3)CCOCC2)cnn1C,446.14638,[M+Cl]-,15.0,val,Cc1c(CCC(=O)NC2(c3cccc(OC(F)(F)F)c3)CCOCC2)cnn1C +483706,Cc1c(CCC(=O)NC2(c3cc(OC(F)(F)F)ccc3)CCOCC2)cnn1C,456.17518,[M+FA]-,20.0,val,Cc1c(CCC(=O)NC2(c3cccc(OC(F)(F)F)c3)CCOCC2)cnn1C +483707,Cc1c(CCC(=O)NC2(c3cc(OC(F)(F)F)ccc3)CCOCC2)cnn1C,456.17518,[M+FA]-,20.0,val,Cc1c(CCC(=O)NC2(c3cccc(OC(F)(F)F)c3)CCOCC2)cnn1C +483708,Cc1c(CCC(=O)NC2(c3cc(OC(F)(F)F)ccc3)CCOCC2)cnn1C,456.17518,[M+FA]-,60.0,val,Cc1c(CCC(=O)NC2(c3cccc(OC(F)(F)F)c3)CCOCC2)cnn1C +483709,Cc1c(CCC(=O)NC2(c3cc(OC(F)(F)F)ccc3)CCOCC2)cnn1C,456.17518,[M+FA]-,15.0,val,Cc1c(CCC(=O)NC2(c3cccc(OC(F)(F)F)c3)CCOCC2)cnn1C +483710,Cc1c(CCC(=O)NC2(c3cc(OC(F)(F)F)ccc3)CCOCC2)cnn1C,456.17518,[M+FA]-,20.0,val,Cc1c(CCC(=O)NC2(c3cccc(OC(F)(F)F)c3)CCOCC2)cnn1C +483711,Cc1c(CCC(=O)NC2(c3cc(OC(F)(F)F)ccc3)CCOCC2)cnn1C,456.17518,[M+FA]-,60.0,val,Cc1c(CCC(=O)NC2(c3cccc(OC(F)(F)F)c3)CCOCC2)cnn1C +483712,Cc1c(CCC(=O)NC2(c3cc(OC(F)(F)F)ccc3)CCOCC2)cnn1C,456.17518,[M+FA]-,15.0,val,Cc1c(CCC(=O)NC2(c3cccc(OC(F)(F)F)c3)CCOCC2)cnn1C +483713,Cc1c(CCC(=O)NC2(c3cc(OC(F)(F)F)ccc3)CCOCC2)cnn1C,456.17518,[M+FA]-,20.0,val,Cc1c(CCC(=O)NC2(c3cccc(OC(F)(F)F)c3)CCOCC2)cnn1C +483714,Cc1c(CCC(=O)NC2(c3cc(OC(F)(F)F)ccc3)CCOCC2)cnn1C,412.18425,[M+H]+,20.0,val,Cc1c(CCC(=O)NC2(c3cccc(OC(F)(F)F)c3)CCOCC2)cnn1C +483715,Cc1c(CCC(=O)NC2(c3cc(OC(F)(F)F)ccc3)CCOCC2)cnn1C,412.18425,[M+H]+,20.0,val,Cc1c(CCC(=O)NC2(c3cccc(OC(F)(F)F)c3)CCOCC2)cnn1C +483716,Cc1c(CCC(=O)NC2(c3cc(OC(F)(F)F)ccc3)CCOCC2)cnn1C,412.18425,[M+H]+,60.0,val,Cc1c(CCC(=O)NC2(c3cccc(OC(F)(F)F)c3)CCOCC2)cnn1C +483717,Cc1c(CCC(=O)NC2(c3cc(OC(F)(F)F)ccc3)CCOCC2)cnn1C,412.18425,[M+H]+,30.0,val,Cc1c(CCC(=O)NC2(c3cccc(OC(F)(F)F)c3)CCOCC2)cnn1C +483718,Cc1c(CCC(=O)NC2(c3cc(OC(F)(F)F)ccc3)CCOCC2)cnn1C,412.18425,[M+H]+,20.0,val,Cc1c(CCC(=O)NC2(c3cccc(OC(F)(F)F)c3)CCOCC2)cnn1C +483719,Cc1c(CCC(=O)NC2(c3cc(OC(F)(F)F)ccc3)CCOCC2)cnn1C,412.18425,[M+H]+,60.0,val,Cc1c(CCC(=O)NC2(c3cccc(OC(F)(F)F)c3)CCOCC2)cnn1C +483720,Cc1c(CCC(=O)NC2(c3cc(OC(F)(F)F)ccc3)CCOCC2)cnn1C,412.18425,[M+H]+,30.0,val,Cc1c(CCC(=O)NC2(c3cccc(OC(F)(F)F)c3)CCOCC2)cnn1C +483721,Cc1c(CCC(=O)NC2(c3cc(OC(F)(F)F)ccc3)CCOCC2)cnn1C,412.18425,[M+H]+,20.0,val,Cc1c(CCC(=O)NC2(c3cccc(OC(F)(F)F)c3)CCOCC2)cnn1C +483722,Cn1nc(C2CCN(CC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)n(C2CC2)c1=O,438.17585,[M-H]-,20.0,val,Cn1nc(C2CCN(CC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)n(C2CC2)c1=O +483723,Cn1nc(C2CCN(CC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)n(C2CC2)c1=O,438.17585,[M-H]-,20.0,val,Cn1nc(C2CCN(CC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)n(C2CC2)c1=O +483724,Cn1nc(C2CCN(CC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)n(C2CC2)c1=O,438.17585,[M-H]-,60.0,val,Cn1nc(C2CCN(CC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)n(C2CC2)c1=O +483725,Cn1nc(C2CCN(CC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)n(C2CC2)c1=O,438.17585,[M-H]-,60.0,val,Cn1nc(C2CCN(CC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)n(C2CC2)c1=O +483726,Cn1nc(C2CCN(CC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)n(C2CC2)c1=O,474.15253,[M+Cl]-,20.0,val,Cn1nc(C2CCN(CC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)n(C2CC2)c1=O +483727,Cn1nc(C2CCN(CC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)n(C2CC2)c1=O,474.15253,[M+Cl]-,20.0,val,Cn1nc(C2CCN(CC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)n(C2CC2)c1=O +483728,Cn1nc(C2CCN(CC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)n(C2CC2)c1=O,474.15253,[M+Cl]-,60.0,val,Cn1nc(C2CCN(CC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)n(C2CC2)c1=O +483729,Cn1nc(C2CCN(CC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)n(C2CC2)c1=O,474.15253,[M+Cl]-,15.0,val,Cn1nc(C2CCN(CC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)n(C2CC2)c1=O +483730,Cn1nc(C2CCN(CC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)n(C2CC2)c1=O,484.18133,[M+FA]-,20.0,val,Cn1nc(C2CCN(CC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)n(C2CC2)c1=O +483731,Cn1nc(C2CCN(CC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)n(C2CC2)c1=O,484.18133,[M+FA]-,20.0,val,Cn1nc(C2CCN(CC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)n(C2CC2)c1=O +483732,Cn1nc(C2CCN(CC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)n(C2CC2)c1=O,484.18133,[M+FA]-,60.0,val,Cn1nc(C2CCN(CC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)n(C2CC2)c1=O +483733,Cn1nc(C2CCN(CC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)n(C2CC2)c1=O,484.18133,[M+FA]-,15.0,val,Cn1nc(C2CCN(CC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)n(C2CC2)c1=O +483734,Cn1nc(C2CCN(CC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)n(C2CC2)c1=O,484.18133,[M+FA]-,20.0,val,Cn1nc(C2CCN(CC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)n(C2CC2)c1=O +483735,Cn1nc(C2CCN(CC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)n(C2CC2)c1=O,484.18133,[M+FA]-,60.0,val,Cn1nc(C2CCN(CC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)n(C2CC2)c1=O +483736,Cn1nc(C2CCN(CC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)n(C2CC2)c1=O,484.18133,[M+FA]-,15.0,val,Cn1nc(C2CCN(CC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)n(C2CC2)c1=O +483737,Cn1nc(C2CCN(CC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)n(C2CC2)c1=O,484.18133,[M+FA]-,20.0,val,Cn1nc(C2CCN(CC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)n(C2CC2)c1=O +483738,Cn1nc(C2CCN(CC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)n(C2CC2)c1=O,440.1904,[M+H]+,20.0,val,Cn1nc(C2CCN(CC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)n(C2CC2)c1=O +483739,Cn1nc(C2CCN(CC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)n(C2CC2)c1=O,440.1904,[M+H]+,20.0,val,Cn1nc(C2CCN(CC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)n(C2CC2)c1=O +483740,Cn1nc(C2CCN(CC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)n(C2CC2)c1=O,440.1904,[M+H]+,45.0,val,Cn1nc(C2CCN(CC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)n(C2CC2)c1=O +483741,Cn1nc(C2CCN(CC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)n(C2CC2)c1=O,440.1904,[M+H]+,60.0,val,Cn1nc(C2CCN(CC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)n(C2CC2)c1=O +483742,Cn1nc(C2CCN(CC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)n(C2CC2)c1=O,440.1904,[M+H]+,20.0,val,Cn1nc(C2CCN(CC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)n(C2CC2)c1=O +483743,Cn1nc(C2CCN(CC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)n(C2CC2)c1=O,440.1904,[M+H]+,20.0,val,Cn1nc(C2CCN(CC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)n(C2CC2)c1=O +483744,Cn1nc(C2CCN(CC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)n(C2CC2)c1=O,440.1904,[M+H]+,60.0,val,Cn1nc(C2CCN(CC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)n(C2CC2)c1=O +483745,Cn1nc(C2CCN(CC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)n(C2CC2)c1=O,440.1904,[M+H]+,45.0,val,Cn1nc(C2CCN(CC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)n(C2CC2)c1=O +483746,CC(C)C1CN(C(=O)C(Cc2ccccc2)NC(=O)c2cccs2)C1,357.16312,[M+H]+,20.0,val,CC(C)C1CN(C(=O)C(Cc2ccccc2)NC(=O)c2cccs2)C1 +483747,CC(C)C1CN(C(=O)C(Cc2ccccc2)NC(=O)c2cccs2)C1,357.16312,[M+H]+,20.0,val,CC(C)C1CN(C(=O)C(Cc2ccccc2)NC(=O)c2cccs2)C1 +483748,CC(C)C1CN(C(=O)C(Cc2ccccc2)NC(=O)c2cccs2)C1,357.16312,[M+H]+,60.0,val,CC(C)C1CN(C(=O)C(Cc2ccccc2)NC(=O)c2cccs2)C1 +483749,CC(C)C1CN(C(=O)C(Cc2ccccc2)NC(=O)c2cccs2)C1,357.16312,[M+H]+,15.0,val,CC(C)C1CN(C(=O)C(Cc2ccccc2)NC(=O)c2cccs2)C1 +483750,CC(C)C1CN(C(=O)C(Cc2ccccc2)NC(=O)c2cccs2)C1,357.16312,[M+H]+,20.0,val,CC(C)C1CN(C(=O)C(Cc2ccccc2)NC(=O)c2cccs2)C1 +483751,CC(C)C1CN(C(=O)C(Cc2ccccc2)NC(=O)c2cccs2)C1,357.16312,[M+H]+,60.0,val,CC(C)C1CN(C(=O)C(Cc2ccccc2)NC(=O)c2cccs2)C1 +483752,CC(C)C1CN(C(=O)C(Cc2ccccc2)NC(=O)c2cccs2)C1,357.16312,[M+H]+,15.0,val,CC(C)C1CN(C(=O)C(Cc2ccccc2)NC(=O)c2cccs2)C1 +483753,CC(C)C1CN(C(=O)C(Cc2ccccc2)NC(=O)c2cccs2)C1,357.16312,[M+H]+,20.0,val,CC(C)C1CN(C(=O)C(Cc2ccccc2)NC(=O)c2cccs2)C1 +483754,CCN(CC)CCNc1c2c(=O)c3ccccc3sc2c(CO)cc1,357.16312,[M+H]+,20.0,val,CCN(CC)CCNc1ccc(CO)c2sc3ccccc3c(=O)c12 +483755,CCN(CC)CCNc1c2c(=O)c3ccccc3sc2c(CO)cc1,357.16312,[M+H]+,20.0,val,CCN(CC)CCNc1ccc(CO)c2sc3ccccc3c(=O)c12 +483756,CCN(CC)CCNc1c2c(=O)c3ccccc3sc2c(CO)cc1,357.16312,[M+H]+,60.0,val,CCN(CC)CCNc1ccc(CO)c2sc3ccccc3c(=O)c12 +483757,CCN(CC)CCNc1c2c(=O)c3ccccc3sc2c(CO)cc1,357.16312,[M+H]+,30.0,val,CCN(CC)CCNc1ccc(CO)c2sc3ccccc3c(=O)c12 +483758,CCN(CC)CCNc1c2c(=O)c3ccccc3sc2c(CO)cc1,357.16312,[M+H]+,20.0,val,CCN(CC)CCNc1ccc(CO)c2sc3ccccc3c(=O)c12 +483759,CCN(CC)CCNc1c2c(=O)c3ccccc3sc2c(CO)cc1,357.16312,[M+H]+,60.0,val,CCN(CC)CCNc1ccc(CO)c2sc3ccccc3c(=O)c12 +483760,CCN(CC)CCNc1c2c(=O)c3ccccc3sc2c(CO)cc1,357.16312,[M+H]+,30.0,val,CCN(CC)CCNc1ccc(CO)c2sc3ccccc3c(=O)c12 +483761,CCN(CC)CCNc1c2c(=O)c3ccccc3sc2c(CO)cc1,357.16312,[M+H]+,20.0,val,CCN(CC)CCNc1ccc(CO)c2sc3ccccc3c(=O)c12 +483762,O=C(c1ccc(-c2ccsc2)cc1)N1CCCN(C2CCOC2)CC1,357.16312,[M+H]+,20.0,val,O=C(c1ccc(-c2ccsc2)cc1)N1CCCN(C2CCOC2)CC1 +483763,O=C(c1ccc(-c2ccsc2)cc1)N1CCCN(C2CCOC2)CC1,357.16312,[M+H]+,20.0,val,O=C(c1ccc(-c2ccsc2)cc1)N1CCCN(C2CCOC2)CC1 +483764,O=C(c1ccc(-c2ccsc2)cc1)N1CCCN(C2CCOC2)CC1,357.16312,[M+H]+,45.0,val,O=C(c1ccc(-c2ccsc2)cc1)N1CCCN(C2CCOC2)CC1 +483765,O=C(c1ccc(-c2ccsc2)cc1)N1CCCN(C2CCOC2)CC1,357.16312,[M+H]+,60.0,val,O=C(c1ccc(-c2ccsc2)cc1)N1CCCN(C2CCOC2)CC1 +483766,O=C(c1ccc(-c2ccsc2)cc1)N1CCCN(C2CCOC2)CC1,357.16312,[M+H]+,20.0,val,O=C(c1ccc(-c2ccsc2)cc1)N1CCCN(C2CCOC2)CC1 +483767,CC(C)Oc1ccccc1CNC(=O)N[C@H]1c2ccccc2C[C@H]1O,375.14809,[M+Cl]-,20.0,val,CC(C)Oc1ccccc1CNC(=O)N[C@H]1c2ccccc2C[C@H]1O +483768,CC(C)Oc1ccccc1CNC(=O)N[C@H]1c2ccccc2C[C@H]1O,375.14809,[M+Cl]-,60.0,val,CC(C)Oc1ccccc1CNC(=O)N[C@H]1c2ccccc2C[C@H]1O +483769,CC(C)Oc1ccccc1CNC(=O)N[C@H]1c2ccccc2C[C@H]1O,375.14809,[M+Cl]-,15.0,val,CC(C)Oc1ccccc1CNC(=O)N[C@H]1c2ccccc2C[C@H]1O +483770,CC(C)Oc1ccccc1CNC(=O)N[C@H]1c2ccccc2C[C@H]1O,385.1769,[M+FA]-,20.0,val,CC(C)Oc1ccccc1CNC(=O)N[C@H]1c2ccccc2C[C@H]1O +483771,CC(C)Oc1ccccc1CNC(=O)N[C@H]1c2ccccc2C[C@H]1O,385.1769,[M+FA]-,20.0,val,CC(C)Oc1ccccc1CNC(=O)N[C@H]1c2ccccc2C[C@H]1O +483772,CC(C)Oc1ccccc1CNC(=O)N[C@H]1c2ccccc2C[C@H]1O,385.1769,[M+FA]-,60.0,val,CC(C)Oc1ccccc1CNC(=O)N[C@H]1c2ccccc2C[C@H]1O +483773,CC(C)Oc1ccccc1CNC(=O)N[C@H]1c2ccccc2C[C@H]1O,385.1769,[M+FA]-,15.0,val,CC(C)Oc1ccccc1CNC(=O)N[C@H]1c2ccccc2C[C@H]1O +483774,CC(C)Oc1ccccc1CNC(=O)N[C@H]1c2ccccc2C[C@H]1O,385.1769,[M+FA]-,20.0,val,CC(C)Oc1ccccc1CNC(=O)N[C@H]1c2ccccc2C[C@H]1O +483775,CC(C)Oc1ccccc1CNC(=O)N[C@H]1c2ccccc2C[C@H]1O,385.1769,[M+FA]-,60.0,val,CC(C)Oc1ccccc1CNC(=O)N[C@H]1c2ccccc2C[C@H]1O +483776,CC(C)Oc1ccccc1CNC(=O)N[C@H]1c2ccccc2C[C@H]1O,385.1769,[M+FA]-,15.0,val,CC(C)Oc1ccccc1CNC(=O)N[C@H]1c2ccccc2C[C@H]1O +483777,CC(C)Oc1ccccc1CNC(=O)N[C@H]1c2ccccc2C[C@H]1O,385.1769,[M+FA]-,20.0,val,CC(C)Oc1ccccc1CNC(=O)N[C@H]1c2ccccc2C[C@H]1O +483778,COCC1(O)CCN(C(=O)c2cc(C3CC3)nc3ccccc23)CC1,341.18597,[M+H]+,20.0,val,COCC1(O)CCN(C(=O)c2cc(C3CC3)nc3ccccc23)CC1 +483779,COCC1(O)CCN(C(=O)c2cc(C3CC3)nc3ccccc23)CC1,341.18597,[M+H]+,20.0,val,COCC1(O)CCN(C(=O)c2cc(C3CC3)nc3ccccc23)CC1 +483780,COCC1(O)CCN(C(=O)c2cc(C3CC3)nc3ccccc23)CC1,341.18597,[M+H]+,60.0,val,COCC1(O)CCN(C(=O)c2cc(C3CC3)nc3ccccc23)CC1 +483781,COCC1(O)CCN(C(=O)c2cc(C3CC3)nc3ccccc23)CC1,341.18597,[M+H]+,20.0,val,COCC1(O)CCN(C(=O)c2cc(C3CC3)nc3ccccc23)CC1 +483782,COCC1(O)CCN(C(=O)c2cc(C3CC3)nc3ccccc23)CC1,341.18597,[M+H]+,60.0,val,COCC1(O)CCN(C(=O)c2cc(C3CC3)nc3ccccc23)CC1 +483783,COCC1(O)CCN(C(=O)c2cc(C3CC3)nc3ccccc23)CC1,341.18597,[M+H]+,20.0,val,COCC1(O)CCN(C(=O)c2cc(C3CC3)nc3ccccc23)CC1 +483784,CC(C)Oc1ccccc1CNC(=O)N[C@H]1c2ccccc2C[C@H]1O,341.18597,[M+H]+,20.0,val,CC(C)Oc1ccccc1CNC(=O)N[C@H]1c2ccccc2C[C@H]1O +483785,CC(C)Oc1ccccc1CNC(=O)N[C@H]1c2ccccc2C[C@H]1O,341.18597,[M+H]+,20.0,val,CC(C)Oc1ccccc1CNC(=O)N[C@H]1c2ccccc2C[C@H]1O +483786,CC(C)Oc1ccccc1CNC(=O)N[C@H]1c2ccccc2C[C@H]1O,341.18597,[M+H]+,15.0,val,CC(C)Oc1ccccc1CNC(=O)N[C@H]1c2ccccc2C[C@H]1O +483787,CC(C)Oc1ccccc1CNC(=O)N[C@H]1c2ccccc2C[C@H]1O,341.18597,[M+H]+,60.0,val,CC(C)Oc1ccccc1CNC(=O)N[C@H]1c2ccccc2C[C@H]1O +483788,CC(C)Oc1ccccc1CNC(=O)N[C@H]1c2ccccc2C[C@H]1O,341.18597,[M+H]+,20.0,val,CC(C)Oc1ccccc1CNC(=O)N[C@H]1c2ccccc2C[C@H]1O +483789,O=C(COc1ccc(OCc2ccccc2)cc1)N1CCCNCC1,341.18597,[M+H]+,20.0,val,O=C(COc1ccc(OCc2ccccc2)cc1)N1CCCNCC1 +483790,O=C(COc1ccc(OCc2ccccc2)cc1)N1CCCNCC1,341.18597,[M+H]+,20.0,val,O=C(COc1ccc(OCc2ccccc2)cc1)N1CCCNCC1 +483791,O=C(COc1ccc(OCc2ccccc2)cc1)N1CCCNCC1,341.18597,[M+H]+,60.0,val,O=C(COc1ccc(OCc2ccccc2)cc1)N1CCCNCC1 +483792,O=C(COc1ccc(OCc2ccccc2)cc1)N1CCCNCC1,341.18597,[M+H]+,15.0,val,O=C(COc1ccc(OCc2ccccc2)cc1)N1CCCNCC1 +483793,O=C(COc1ccc(OCc2ccccc2)cc1)N1CCCNCC1,341.18597,[M+H]+,20.0,val,O=C(COc1ccc(OCc2ccccc2)cc1)N1CCCNCC1 +483794,COc1cc2cc(C(=O)N3CCOCC4(CCC4)C3)c(C)nc2cc1,341.18597,[M+H]+,20.0,val,COc1ccc2nc(C)c(C(=O)N3CCOCC4(CCC4)C3)cc2c1 +483795,COc1cc2cc(C(=O)N3CCOCC4(CCC4)C3)c(C)nc2cc1,341.18597,[M+H]+,20.0,val,COc1ccc2nc(C)c(C(=O)N3CCOCC4(CCC4)C3)cc2c1 +483796,COc1cc2cc(C(=O)N3CCOCC4(CCC4)C3)c(C)nc2cc1,341.18597,[M+H]+,60.0,val,COc1ccc2nc(C)c(C(=O)N3CCOCC4(CCC4)C3)cc2c1 +483797,COc1cc2cc(C(=O)N3CCOCC4(CCC4)C3)c(C)nc2cc1,341.18597,[M+H]+,20.0,val,COc1ccc2nc(C)c(C(=O)N3CCOCC4(CCC4)C3)cc2c1 +483798,COc1cc2cc(C(=O)N3CCOCC4(CCC4)C3)c(C)nc2cc1,341.18597,[M+H]+,45.0,val,COc1ccc2nc(C)c(C(=O)N3CCOCC4(CCC4)C3)cc2c1 +483799,COc1cc2cc(C(=O)N3CCOCC4(CCC4)C3)c(C)nc2cc1,341.18597,[M+H]+,60.0,val,COc1ccc2nc(C)c(C(=O)N3CCOCC4(CCC4)C3)cc2c1 +483800,COc1cc2cc(C(=O)N3CCOCC4(CCC4)C3)c(C)nc2cc1,341.18597,[M+H]+,20.0,val,COc1ccc2nc(C)c(C(=O)N3CCOCC4(CCC4)C3)cc2c1 +483801,COc1cc2cc(C(=O)N3CCOCC4(CCC4)C3)c(C)nc2cc1,341.18597,[M+H]+,45.0,val,COc1ccc2nc(C)c(C(=O)N3CCOCC4(CCC4)C3)cc2c1 +483802,COCC1(C(=O)Nc2ccc(Oc3ccc(C)cc3)cc2)CCNC1,341.18597,[M+H]+,20.0,val,COCC1(C(=O)Nc2ccc(Oc3ccc(C)cc3)cc2)CCNC1 +483803,COCC1(C(=O)Nc2ccc(Oc3ccc(C)cc3)cc2)CCNC1,341.18597,[M+H]+,20.0,val,COCC1(C(=O)Nc2ccc(Oc3ccc(C)cc3)cc2)CCNC1 +483804,COCC1(C(=O)Nc2ccc(Oc3ccc(C)cc3)cc2)CCNC1,341.18597,[M+H]+,30.0,val,COCC1(C(=O)Nc2ccc(Oc3ccc(C)cc3)cc2)CCNC1 +483805,COCC1(C(=O)Nc2ccc(Oc3ccc(C)cc3)cc2)CCNC1,341.18597,[M+H]+,60.0,val,COCC1(C(=O)Nc2ccc(Oc3ccc(C)cc3)cc2)CCNC1 +483806,COCC1(C(=O)Nc2ccc(Oc3ccc(C)cc3)cc2)CCNC1,341.18597,[M+H]+,20.0,val,COCC1(C(=O)Nc2ccc(Oc3ccc(C)cc3)cc2)CCNC1 +483807,COCC1(C(=O)Nc2ccc(Oc3ccc(C)cc3)cc2)CCNC1,341.18597,[M+H]+,45.0,val,COCC1(C(=O)Nc2ccc(Oc3ccc(C)cc3)cc2)CCNC1 +483808,COCC1(C(=O)Nc2ccc(Oc3ccc(C)cc3)cc2)CCNC1,341.18597,[M+H]+,60.0,val,COCC1(C(=O)Nc2ccc(Oc3ccc(C)cc3)cc2)CCNC1 +483809,COCC1(C(=O)Nc2ccc(Oc3ccc(C)cc3)cc2)CCNC1,341.18597,[M+H]+,20.0,val,COCC1(C(=O)Nc2ccc(Oc3ccc(C)cc3)cc2)CCNC1 +483810,COc1ccc(CC2CCN(C(=O)C(O)c3cnccc3)CC2)cc1,341.18597,[M+H]+,20.0,val,COc1ccc(CC2CCN(C(=O)C(O)c3cccnc3)CC2)cc1 +483811,COc1ccc(CC2CCN(C(=O)C(O)c3cnccc3)CC2)cc1,341.18597,[M+H]+,20.0,val,COc1ccc(CC2CCN(C(=O)C(O)c3cccnc3)CC2)cc1 +483812,COc1ccc(CC2CCN(C(=O)C(O)c3cnccc3)CC2)cc1,341.18597,[M+H]+,60.0,val,COc1ccc(CC2CCN(C(=O)C(O)c3cccnc3)CC2)cc1 +483813,COc1ccc(CC2CCN(C(=O)C(O)c3cnccc3)CC2)cc1,341.18597,[M+H]+,20.0,val,COc1ccc(CC2CCN(C(=O)C(O)c3cccnc3)CC2)cc1 +483814,COc1ccc(CC2CCN(C(=O)C(O)c3cnccc3)CC2)cc1,341.18597,[M+H]+,45.0,val,COc1ccc(CC2CCN(C(=O)C(O)c3cccnc3)CC2)cc1 +483815,COc1ccc(CC2CCN(C(=O)C(O)c3cnccc3)CC2)cc1,341.18597,[M+H]+,60.0,val,COc1ccc(CC2CCN(C(=O)C(O)c3cccnc3)CC2)cc1 +483816,COc1ccc(CC2CCN(C(=O)C(O)c3cnccc3)CC2)cc1,341.18597,[M+H]+,20.0,val,COc1ccc(CC2CCN(C(=O)C(O)c3cccnc3)CC2)cc1 +483817,COc1ccc(CC2CCN(C(=O)C(O)c3cnccc3)CC2)cc1,341.18597,[M+H]+,45.0,val,COc1ccc(CC2CCN(C(=O)C(O)c3cccnc3)CC2)cc1 +483818,COc1ccc(CC2CCN(C(=O)C(O)c3cnccc3)CC2)cc1,358.21252,[M+NH4]+,20.0,val,COc1ccc(CC2CCN(C(=O)C(O)c3cccnc3)CC2)cc1 +483819,COc1ccc(CC2CCN(C(=O)C(O)c3cnccc3)CC2)cc1,358.21252,[M+NH4]+,20.0,val,COc1ccc(CC2CCN(C(=O)C(O)c3cccnc3)CC2)cc1 +483820,COc1ccc(CC2CCN(C(=O)C(O)c3cnccc3)CC2)cc1,358.21252,[M+NH4]+,60.0,val,COc1ccc(CC2CCN(C(=O)C(O)c3cccnc3)CC2)cc1 +483821,COc1ccc(CC2CCN(C(=O)C(O)c3cnccc3)CC2)cc1,358.21252,[M+NH4]+,30.0,val,COc1ccc(CC2CCN(C(=O)C(O)c3cccnc3)CC2)cc1 +483822,COc1ccc(CC2CCN(C(=O)C(O)c3cnccc3)CC2)cc1,358.21252,[M+NH4]+,20.0,val,COc1ccc(CC2CCN(C(=O)C(O)c3cccnc3)CC2)cc1 +483823,COc1ccc(CC2CCN(C(=O)C(O)c3cnccc3)CC2)cc1,358.21252,[M+NH4]+,60.0,val,COc1ccc(CC2CCN(C(=O)C(O)c3cccnc3)CC2)cc1 +483824,COc1ccc(CC2CCN(C(=O)C(O)c3cnccc3)CC2)cc1,358.21252,[M+NH4]+,30.0,val,COc1ccc(CC2CCN(C(=O)C(O)c3cccnc3)CC2)cc1 +483825,COc1ccc(CC2CCN(C(=O)C(O)c3cnccc3)CC2)cc1,358.21252,[M+NH4]+,20.0,val,COc1ccc(CC2CCN(C(=O)C(O)c3cccnc3)CC2)cc1 +483826,Cc1nc2c(cc1)cc(C(=O)N1CC(C)OC3(CCOCC3)C1)cc2,341.18597,[M+H]+,20.0,val,Cc1ccc2cc(C(=O)N3CC(C)OC4(CCOCC4)C3)ccc2n1 +483827,Cc1nc2c(cc1)cc(C(=O)N1CC(C)OC3(CCOCC3)C1)cc2,341.18597,[M+H]+,20.0,val,Cc1ccc2cc(C(=O)N3CC(C)OC4(CCOCC4)C3)ccc2n1 +483828,Cc1nc2c(cc1)cc(C(=O)N1CC(C)OC3(CCOCC3)C1)cc2,341.18597,[M+H]+,60.0,val,Cc1ccc2cc(C(=O)N3CC(C)OC4(CCOCC4)C3)ccc2n1 +483829,Cc1nc2c(cc1)cc(C(=O)N1CC(C)OC3(CCOCC3)C1)cc2,341.18597,[M+H]+,20.0,val,Cc1ccc2cc(C(=O)N3CC(C)OC4(CCOCC4)C3)ccc2n1 +483830,Cc1nc2c(cc1)cc(C(=O)N1CC(C)OC3(CCOCC3)C1)cc2,341.18597,[M+H]+,60.0,val,Cc1ccc2cc(C(=O)N3CC(C)OC4(CCOCC4)C3)ccc2n1 +483831,Cc1nc2c(cc1)cc(C(=O)N1CC(C)OC3(CCOCC3)C1)cc2,341.18597,[M+H]+,20.0,val,Cc1ccc2cc(C(=O)N3CC(C)OC4(CCOCC4)C3)ccc2n1 +483832,CC(C)(CC(=O)O)CC(=O)Nc1cccc(CCc2ccncc2)c1,339.17142,[M-H]-,20.0,val,CC(C)(CC(=O)O)CC(=O)Nc1cccc(CCc2ccncc2)c1 +483833,CC(C)(CC(=O)O)CC(=O)Nc1cccc(CCc2ccncc2)c1,339.17142,[M-H]-,20.0,val,CC(C)(CC(=O)O)CC(=O)Nc1cccc(CCc2ccncc2)c1 +483834,CC(C)(CC(=O)O)CC(=O)Nc1cccc(CCc2ccncc2)c1,339.17142,[M-H]-,45.0,val,CC(C)(CC(=O)O)CC(=O)Nc1cccc(CCc2ccncc2)c1 +483835,CC(C)(CC(=O)O)CC(=O)Nc1cccc(CCc2ccncc2)c1,339.17142,[M-H]-,60.0,val,CC(C)(CC(=O)O)CC(=O)Nc1cccc(CCc2ccncc2)c1 +483836,CC(C)(CC(=O)O)CC(=O)Nc1cccc(CCc2ccncc2)c1,339.17142,[M-H]-,20.0,val,CC(C)(CC(=O)O)CC(=O)Nc1cccc(CCc2ccncc2)c1 +483837,CC(C)(CC(=O)O)CC(=O)Nc1cccc(CCc2ccncc2)c1,339.17142,[M-H]-,45.0,val,CC(C)(CC(=O)O)CC(=O)Nc1cccc(CCc2ccncc2)c1 +483838,CC(C)(CC(=O)O)CC(=O)Nc1cccc(CCc2ccncc2)c1,339.17142,[M-H]-,60.0,val,CC(C)(CC(=O)O)CC(=O)Nc1cccc(CCc2ccncc2)c1 +483839,CC(C)(CC(=O)O)CC(=O)Nc1cccc(CCc2ccncc2)c1,339.17142,[M-H]-,20.0,val,CC(C)(CC(=O)O)CC(=O)Nc1cccc(CCc2ccncc2)c1 +483840,CC(C)(CC(=O)O)CC(=O)Nc1cccc(CCc2ccncc2)c1,375.14809,[M+Cl]-,15.0,val,CC(C)(CC(=O)O)CC(=O)Nc1cccc(CCc2ccncc2)c1 +483841,CC(C)(CC(=O)O)CC(=O)Nc1cccc(CCc2ccncc2)c1,375.14809,[M+Cl]-,15.0,val,CC(C)(CC(=O)O)CC(=O)Nc1cccc(CCc2ccncc2)c1 +483842,CC(C)(CC(=O)O)CC(=O)Nc1cccc(CCc2ccncc2)c1,375.14809,[M+Cl]-,20.0,val,CC(C)(CC(=O)O)CC(=O)Nc1cccc(CCc2ccncc2)c1 +483843,CC(C)(CC(=O)O)CC(=O)Nc1cccc(CCc2ccncc2)c1,375.14809,[M+Cl]-,60.0,val,CC(C)(CC(=O)O)CC(=O)Nc1cccc(CCc2ccncc2)c1 +483844,CC(C)(CC(=O)O)CC(=O)Nc1cccc(CCc2ccncc2)c1,375.14809,[M+Cl]-,15.0,val,CC(C)(CC(=O)O)CC(=O)Nc1cccc(CCc2ccncc2)c1 +483845,CC(=O)Nc1cccc(NC(=O)C(C)Oc2ccc(C(C)C)cc2)c1,339.17142,[M-H]-,20.0,val,CC(=O)Nc1cccc(NC(=O)C(C)Oc2ccc(C(C)C)cc2)c1 +483846,CC(=O)Nc1cccc(NC(=O)C(C)Oc2ccc(C(C)C)cc2)c1,339.17142,[M-H]-,20.0,val,CC(=O)Nc1cccc(NC(=O)C(C)Oc2ccc(C(C)C)cc2)c1 +483847,CC(=O)Nc1cccc(NC(=O)C(C)Oc2ccc(C(C)C)cc2)c1,339.17142,[M-H]-,60.0,val,CC(=O)Nc1cccc(NC(=O)C(C)Oc2ccc(C(C)C)cc2)c1 +483848,CC(=O)Nc1cccc(NC(=O)C(C)Oc2ccc(C(C)C)cc2)c1,339.17142,[M-H]-,30.0,val,CC(=O)Nc1cccc(NC(=O)C(C)Oc2ccc(C(C)C)cc2)c1 +483849,CC(=O)Nc1cccc(NC(=O)C(C)Oc2ccc(C(C)C)cc2)c1,339.17142,[M-H]-,20.0,val,CC(=O)Nc1cccc(NC(=O)C(C)Oc2ccc(C(C)C)cc2)c1 +483850,CC(=O)Nc1cccc(NC(=O)C(C)Oc2ccc(C(C)C)cc2)c1,339.17142,[M-H]-,30.0,val,CC(=O)Nc1cccc(NC(=O)C(C)Oc2ccc(C(C)C)cc2)c1 +483851,CC(=O)Nc1cccc(NC(=O)C(C)Oc2ccc(C(C)C)cc2)c1,339.17142,[M-H]-,60.0,val,CC(=O)Nc1cccc(NC(=O)C(C)Oc2ccc(C(C)C)cc2)c1 +483852,CC(=O)Nc1cccc(NC(=O)C(C)Oc2ccc(C(C)C)cc2)c1,339.17142,[M-H]-,20.0,val,CC(=O)Nc1cccc(NC(=O)C(C)Oc2ccc(C(C)C)cc2)c1 +483853,CC(=O)Nc1cccc(NC(=O)C(C)Oc2ccc(C(C)C)cc2)c1,385.1769,[M+FA]-,20.0,val,CC(=O)Nc1cccc(NC(=O)C(C)Oc2ccc(C(C)C)cc2)c1 +483854,CC(=O)Nc1cccc(NC(=O)C(C)Oc2ccc(C(C)C)cc2)c1,385.1769,[M+FA]-,20.0,val,CC(=O)Nc1cccc(NC(=O)C(C)Oc2ccc(C(C)C)cc2)c1 +483855,CC(=O)Nc1cccc(NC(=O)C(C)Oc2ccc(C(C)C)cc2)c1,385.1769,[M+FA]-,60.0,val,CC(=O)Nc1cccc(NC(=O)C(C)Oc2ccc(C(C)C)cc2)c1 +483856,CC(=O)Nc1cccc(NC(=O)C(C)Oc2ccc(C(C)C)cc2)c1,385.1769,[M+FA]-,15.0,val,CC(=O)Nc1cccc(NC(=O)C(C)Oc2ccc(C(C)C)cc2)c1 +483857,CC(=O)Nc1cccc(NC(=O)C(C)Oc2ccc(C(C)C)cc2)c1,385.1769,[M+FA]-,20.0,val,CC(=O)Nc1cccc(NC(=O)C(C)Oc2ccc(C(C)C)cc2)c1 +483858,CCc1cccc(C)c1NC(=O)CC(NCc1ccccc1)C(=O)O,339.17142,[M-H]-,20.0,val,CCc1cccc(C)c1NC(=O)CC(NCc1ccccc1)C(=O)O +483859,CCc1cccc(C)c1NC(=O)CC(NCc1ccccc1)C(=O)O,339.17142,[M-H]-,20.0,val,CCc1cccc(C)c1NC(=O)CC(NCc1ccccc1)C(=O)O +483860,CCc1cccc(C)c1NC(=O)CC(NCc1ccccc1)C(=O)O,339.17142,[M-H]-,60.0,val,CCc1cccc(C)c1NC(=O)CC(NCc1ccccc1)C(=O)O +483861,CCc1cccc(C)c1NC(=O)CC(NCc1ccccc1)C(=O)O,339.17142,[M-H]-,30.0,val,CCc1cccc(C)c1NC(=O)CC(NCc1ccccc1)C(=O)O +483862,CCc1cccc(C)c1NC(=O)CC(NCc1ccccc1)C(=O)O,339.17142,[M-H]-,20.0,val,CCc1cccc(C)c1NC(=O)CC(NCc1ccccc1)C(=O)O +483863,CCc1cccc(C)c1NC(=O)CC(NCc1ccccc1)C(=O)O,339.17142,[M-H]-,30.0,val,CCc1cccc(C)c1NC(=O)CC(NCc1ccccc1)C(=O)O +483864,CCc1cccc(C)c1NC(=O)CC(NCc1ccccc1)C(=O)O,339.17142,[M-H]-,20.0,val,CCc1cccc(C)c1NC(=O)CC(NCc1ccccc1)C(=O)O +483865,CCc1cccc(C)c1NC(=O)CC(NCc1ccccc1)C(=O)O,339.17142,[M-H]-,60.0,val,CCc1cccc(C)c1NC(=O)CC(NCc1ccccc1)C(=O)O +483866,CCc1cccc(C)c1NC(=O)CC(NCc1ccccc1)C(=O)O,375.14809,[M+Cl]-,20.0,val,CCc1cccc(C)c1NC(=O)CC(NCc1ccccc1)C(=O)O +483867,CCc1cccc(C)c1NC(=O)CC(NCc1ccccc1)C(=O)O,375.14809,[M+Cl]-,20.0,val,CCc1cccc(C)c1NC(=O)CC(NCc1ccccc1)C(=O)O +483868,CCc1cccc(C)c1NC(=O)CC(NCc1ccccc1)C(=O)O,375.14809,[M+Cl]-,60.0,val,CCc1cccc(C)c1NC(=O)CC(NCc1ccccc1)C(=O)O +483869,CCc1cccc(C)c1NC(=O)CC(NCc1ccccc1)C(=O)O,375.14809,[M+Cl]-,15.0,val,CCc1cccc(C)c1NC(=O)CC(NCc1ccccc1)C(=O)O +483870,CCc1cccc(C)c1NC(=O)CC(NCc1ccccc1)C(=O)O,375.14809,[M+Cl]-,20.0,val,CCc1cccc(C)c1NC(=O)CC(NCc1ccccc1)C(=O)O +483871,Cc1ccc(C)c(NC(=O)CC(NCCc2ccccc2)C(=O)O)c1,339.17142,[M-H]-,20.0,val,Cc1ccc(C)c(NC(=O)CC(NCCc2ccccc2)C(=O)O)c1 +483872,Cc1ccc(C)c(NC(=O)CC(NCCc2ccccc2)C(=O)O)c1,339.17142,[M-H]-,20.0,val,Cc1ccc(C)c(NC(=O)CC(NCCc2ccccc2)C(=O)O)c1 +483873,Cc1ccc(C)c(NC(=O)CC(NCCc2ccccc2)C(=O)O)c1,339.17142,[M-H]-,60.0,val,Cc1ccc(C)c(NC(=O)CC(NCCc2ccccc2)C(=O)O)c1 +483874,Cc1ccc(C)c(NC(=O)CC(NCCc2ccccc2)C(=O)O)c1,339.17142,[M-H]-,30.0,val,Cc1ccc(C)c(NC(=O)CC(NCCc2ccccc2)C(=O)O)c1 +483875,Cc1ccc(C)c(NC(=O)CC(NCCc2ccccc2)C(=O)O)c1,339.17142,[M-H]-,20.0,val,Cc1ccc(C)c(NC(=O)CC(NCCc2ccccc2)C(=O)O)c1 +483876,COc1cc(OC)c(OC)cc1CNCCc1c[nH]c2ccccc12,341.18597,[M+H]+,20.0,val,COc1cc(OC)c(OC)cc1CNCCc1c[nH]c2ccccc12 +483877,COc1cc(OC)c(OC)cc1CNCCc1c[nH]c2ccccc12,341.18597,[M+H]+,20.0,val,COc1cc(OC)c(OC)cc1CNCCc1c[nH]c2ccccc12 +483878,COc1cc(OC)c(OC)cc1CNCCc1c[nH]c2ccccc12,341.18597,[M+H]+,60.0,val,COc1cc(OC)c(OC)cc1CNCCc1c[nH]c2ccccc12 +483879,COc1cc(OC)c(OC)cc1CNCCc1c[nH]c2ccccc12,341.18597,[M+H]+,15.0,val,COc1cc(OC)c(OC)cc1CNCCc1c[nH]c2ccccc12 +483880,COc1cc(OC)c(OC)cc1CNCCc1c[nH]c2ccccc12,341.18597,[M+H]+,20.0,val,COc1cc(OC)c(OC)cc1CNCCc1c[nH]c2ccccc12 +483881,COc1cc(OC)c(OC)cc1CNCCc1c[nH]c2ccccc12,341.18597,[M+H]+,60.0,val,COc1cc(OC)c(OC)cc1CNCCc1c[nH]c2ccccc12 +483882,COc1cc(OC)c(OC)cc1CNCCc1c[nH]c2ccccc12,341.18597,[M+H]+,15.0,val,COc1cc(OC)c(OC)cc1CNCCc1c[nH]c2ccccc12 +483883,COc1cc(OC)c(OC)cc1CNCCc1c[nH]c2ccccc12,341.18597,[M+H]+,20.0,val,COc1cc(OC)c(OC)cc1CNCCc1c[nH]c2ccccc12 +483884,Cc1cc(C)cc(C(=O)N2CCCC(C(=O)NCc3ccco3)C2)c1,341.18597,[M+H]+,20.0,val,Cc1cc(C)cc(C(=O)N2CCCC(C(=O)NCc3ccco3)C2)c1 +483885,Cc1cc(C)cc(C(=O)N2CCCC(C(=O)NCc3ccco3)C2)c1,341.18597,[M+H]+,20.0,val,Cc1cc(C)cc(C(=O)N2CCCC(C(=O)NCc3ccco3)C2)c1 +483886,Cc1cc(C)cc(C(=O)N2CCCC(C(=O)NCc3ccco3)C2)c1,341.18597,[M+H]+,60.0,val,Cc1cc(C)cc(C(=O)N2CCCC(C(=O)NCc3ccco3)C2)c1 +483887,Cc1cc(C)cc(C(=O)N2CCCC(C(=O)NCc3ccco3)C2)c1,341.18597,[M+H]+,30.0,val,Cc1cc(C)cc(C(=O)N2CCCC(C(=O)NCc3ccco3)C2)c1 +483888,Cc1cc(C)cc(C(=O)N2CCCC(C(=O)NCc3ccco3)C2)c1,341.18597,[M+H]+,20.0,val,Cc1cc(C)cc(C(=O)N2CCCC(C(=O)NCc3ccco3)C2)c1 +483889,Cc1cc(C)cc(C(=O)N2CCCC(C(=O)NCc3ccco3)C2)c1,341.18597,[M+H]+,20.0,val,Cc1cc(C)cc(C(=O)N2CCCC(C(=O)NCc3ccco3)C2)c1 +483890,Cc1cc(C)cc(C(=O)N2CCCC(C(=O)NCc3ccco3)C2)c1,341.18597,[M+H]+,60.0,val,Cc1cc(C)cc(C(=O)N2CCCC(C(=O)NCc3ccco3)C2)c1 +483891,Cc1cc(C)cc(C(=O)N2CCCC(C(=O)NCc3ccco3)C2)c1,341.18597,[M+H]+,30.0,val,Cc1cc(C)cc(C(=O)N2CCCC(C(=O)NCc3ccco3)C2)c1 +483892,CCc1cccc(C)c1NC(=O)CC(NCc1ccccc1)C(=O)O,341.18597,[M+H]+,20.0,val,CCc1cccc(C)c1NC(=O)CC(NCc1ccccc1)C(=O)O +483893,CCc1cccc(C)c1NC(=O)CC(NCc1ccccc1)C(=O)O,341.18597,[M+H]+,20.0,val,CCc1cccc(C)c1NC(=O)CC(NCc1ccccc1)C(=O)O +483894,CCc1cccc(C)c1NC(=O)CC(NCc1ccccc1)C(=O)O,341.18597,[M+H]+,60.0,val,CCc1cccc(C)c1NC(=O)CC(NCc1ccccc1)C(=O)O +483895,CCc1cccc(C)c1NC(=O)CC(NCc1ccccc1)C(=O)O,341.18597,[M+H]+,30.0,val,CCc1cccc(C)c1NC(=O)CC(NCc1ccccc1)C(=O)O +483896,CCc1cccc(C)c1NC(=O)CC(NCc1ccccc1)C(=O)O,341.18597,[M+H]+,20.0,val,CCc1cccc(C)c1NC(=O)CC(NCc1ccccc1)C(=O)O +483897,CCc1cccc(C)c1NC(=O)CC(NCc1ccccc1)C(=O)O,341.18597,[M+H]+,60.0,val,CCc1cccc(C)c1NC(=O)CC(NCc1ccccc1)C(=O)O +483898,CCc1cccc(C)c1NC(=O)CC(NCc1ccccc1)C(=O)O,341.18597,[M+H]+,20.0,val,CCc1cccc(C)c1NC(=O)CC(NCc1ccccc1)C(=O)O +483899,CCc1cccc(C)c1NC(=O)CC(NCc1ccccc1)C(=O)O,341.18597,[M+H]+,30.0,val,CCc1cccc(C)c1NC(=O)CC(NCc1ccccc1)C(=O)O +483900,CC(C)(CC(=O)O)CC(=O)Nc1cccc(CCc2ccncc2)c1,341.18597,[M+H]+,20.0,val,CC(C)(CC(=O)O)CC(=O)Nc1cccc(CCc2ccncc2)c1 +483901,CC(C)(CC(=O)O)CC(=O)Nc1cccc(CCc2ccncc2)c1,341.18597,[M+H]+,20.0,val,CC(C)(CC(=O)O)CC(=O)Nc1cccc(CCc2ccncc2)c1 +483902,CC(C)(CC(=O)O)CC(=O)Nc1cccc(CCc2ccncc2)c1,341.18597,[M+H]+,60.0,val,CC(C)(CC(=O)O)CC(=O)Nc1cccc(CCc2ccncc2)c1 +483903,CC(C)(CC(=O)O)CC(=O)Nc1cccc(CCc2ccncc2)c1,341.18597,[M+H]+,30.0,val,CC(C)(CC(=O)O)CC(=O)Nc1cccc(CCc2ccncc2)c1 +483904,CC(C)(CC(=O)O)CC(=O)Nc1cccc(CCc2ccncc2)c1,341.18597,[M+H]+,20.0,val,CC(C)(CC(=O)O)CC(=O)Nc1cccc(CCc2ccncc2)c1 +483905,CC(C)(CC(=O)O)CC(=O)Nc1cccc(CCc2ccncc2)c1,341.18597,[M+H]+,45.0,val,CC(C)(CC(=O)O)CC(=O)Nc1cccc(CCc2ccncc2)c1 +483906,CC(C)(CC(=O)O)CC(=O)Nc1cccc(CCc2ccncc2)c1,341.18597,[M+H]+,20.0,val,CC(C)(CC(=O)O)CC(=O)Nc1cccc(CCc2ccncc2)c1 +483907,CC(C)(CC(=O)O)CC(=O)Nc1cccc(CCc2ccncc2)c1,341.18597,[M+H]+,60.0,val,CC(C)(CC(=O)O)CC(=O)Nc1cccc(CCc2ccncc2)c1 +483908,COC(=O)N1CCC(CNC(=O)Cc2cccc3ccccc23)CC1,341.18597,[M+H]+,20.0,val,COC(=O)N1CCC(CNC(=O)Cc2cccc3ccccc23)CC1 +483909,COC(=O)N1CCC(CNC(=O)Cc2cccc3ccccc23)CC1,341.18597,[M+H]+,20.0,val,COC(=O)N1CCC(CNC(=O)Cc2cccc3ccccc23)CC1 +483910,COC(=O)N1CCC(CNC(=O)Cc2cccc3ccccc23)CC1,341.18597,[M+H]+,60.0,val,COC(=O)N1CCC(CNC(=O)Cc2cccc3ccccc23)CC1 +483911,COC(=O)N1CCC(CNC(=O)Cc2cccc3ccccc23)CC1,341.18597,[M+H]+,30.0,val,COC(=O)N1CCC(CNC(=O)Cc2cccc3ccccc23)CC1 +483912,COC(=O)N1CCC(CNC(=O)Cc2cccc3ccccc23)CC1,341.18597,[M+H]+,20.0,val,COC(=O)N1CCC(CNC(=O)Cc2cccc3ccccc23)CC1 +483913,COC(=O)N1CCC(CNC(=O)Cc2cccc3ccccc23)CC1,341.18597,[M+H]+,30.0,val,COC(=O)N1CCC(CNC(=O)Cc2cccc3ccccc23)CC1 +483914,COC(=O)N1CCC(CNC(=O)Cc2cccc3ccccc23)CC1,341.18597,[M+H]+,60.0,val,COC(=O)N1CCC(CNC(=O)Cc2cccc3ccccc23)CC1 +483915,COC(=O)N1CCC(CNC(=O)Cc2cccc3ccccc23)CC1,341.18597,[M+H]+,20.0,val,COC(=O)N1CCC(CNC(=O)Cc2cccc3ccccc23)CC1 +483916,Cc1ccc(C)c(NC(=O)CC(NCCc2ccccc2)C(=O)O)c1,341.18597,[M+H]+,20.0,val,Cc1ccc(C)c(NC(=O)CC(NCCc2ccccc2)C(=O)O)c1 +483917,Cc1ccc(C)c(NC(=O)CC(NCCc2ccccc2)C(=O)O)c1,341.18597,[M+H]+,20.0,val,Cc1ccc(C)c(NC(=O)CC(NCCc2ccccc2)C(=O)O)c1 +483918,Cc1ccc(C)c(NC(=O)CC(NCCc2ccccc2)C(=O)O)c1,341.18597,[M+H]+,60.0,val,Cc1ccc(C)c(NC(=O)CC(NCCc2ccccc2)C(=O)O)c1 +483919,Cc1ccc(C)c(NC(=O)CC(NCCc2ccccc2)C(=O)O)c1,341.18597,[M+H]+,30.0,val,Cc1ccc(C)c(NC(=O)CC(NCCc2ccccc2)C(=O)O)c1 +483920,Cc1ccc(C)c(NC(=O)CC(NCCc2ccccc2)C(=O)O)c1,341.18597,[M+H]+,20.0,val,Cc1ccc(C)c(NC(=O)CC(NCCc2ccccc2)C(=O)O)c1 +483921,CC(=O)Nc1cccc(NC(=O)C(C)Oc2ccc(C(C)C)cc2)c1,341.18597,[M+H]+,20.0,val,CC(=O)Nc1cccc(NC(=O)C(C)Oc2ccc(C(C)C)cc2)c1 +483922,CC(=O)Nc1cccc(NC(=O)C(C)Oc2ccc(C(C)C)cc2)c1,341.18597,[M+H]+,20.0,val,CC(=O)Nc1cccc(NC(=O)C(C)Oc2ccc(C(C)C)cc2)c1 +483923,CC(=O)Nc1cccc(NC(=O)C(C)Oc2ccc(C(C)C)cc2)c1,341.18597,[M+H]+,60.0,val,CC(=O)Nc1cccc(NC(=O)C(C)Oc2ccc(C(C)C)cc2)c1 +483924,CC(=O)Nc1cccc(NC(=O)C(C)Oc2ccc(C(C)C)cc2)c1,341.18597,[M+H]+,30.0,val,CC(=O)Nc1cccc(NC(=O)C(C)Oc2ccc(C(C)C)cc2)c1 +483925,CC(=O)Nc1cccc(NC(=O)C(C)Oc2ccc(C(C)C)cc2)c1,341.18597,[M+H]+,20.0,val,CC(=O)Nc1cccc(NC(=O)C(C)Oc2ccc(C(C)C)cc2)c1 +483926,CC(=O)Nc1cccc(NC(=O)C(C)Oc2ccc(C(C)C)cc2)c1,363.16791,[M+Na]+,20.0,val,CC(=O)Nc1cccc(NC(=O)C(C)Oc2ccc(C(C)C)cc2)c1 +483927,CC(=O)Nc1cccc(NC(=O)C(C)Oc2ccc(C(C)C)cc2)c1,363.16791,[M+Na]+,20.0,val,CC(=O)Nc1cccc(NC(=O)C(C)Oc2ccc(C(C)C)cc2)c1 +483928,CC(=O)Nc1cccc(NC(=O)C(C)Oc2ccc(C(C)C)cc2)c1,363.16791,[M+Na]+,45.0,val,CC(=O)Nc1cccc(NC(=O)C(C)Oc2ccc(C(C)C)cc2)c1 +483929,CC(=O)Nc1cccc(NC(=O)C(C)Oc2ccc(C(C)C)cc2)c1,363.16791,[M+Na]+,60.0,val,CC(=O)Nc1cccc(NC(=O)C(C)Oc2ccc(C(C)C)cc2)c1 +483930,CC(=O)Nc1cccc(NC(=O)C(C)Oc2ccc(C(C)C)cc2)c1,363.16791,[M+Na]+,20.0,val,CC(=O)Nc1cccc(NC(=O)C(C)Oc2ccc(C(C)C)cc2)c1 +483931,CCCOc1ccccc1C(=O)N(CCC(N)=O)Cc1ccccc1,341.18597,[M+H]+,20.0,val,CCCOc1ccccc1C(=O)N(CCC(N)=O)Cc1ccccc1 +483932,CCCOc1ccccc1C(=O)N(CCC(N)=O)Cc1ccccc1,341.18597,[M+H]+,20.0,val,CCCOc1ccccc1C(=O)N(CCC(N)=O)Cc1ccccc1 +483933,CCCOc1ccccc1C(=O)N(CCC(N)=O)Cc1ccccc1,341.18597,[M+H]+,60.0,val,CCCOc1ccccc1C(=O)N(CCC(N)=O)Cc1ccccc1 +483934,CCCOc1ccccc1C(=O)N(CCC(N)=O)Cc1ccccc1,341.18597,[M+H]+,15.0,val,CCCOc1ccccc1C(=O)N(CCC(N)=O)Cc1ccccc1 +483935,CCCOc1ccccc1C(=O)N(CCC(N)=O)Cc1ccccc1,341.18597,[M+H]+,20.0,val,CCCOc1ccccc1C(=O)N(CCC(N)=O)Cc1ccccc1 +483936,CCN(C(=O)c1ccnc(OCC2CCOCC2)c1)c1ccccc1,341.18597,[M+H]+,20.0,val,CCN(C(=O)c1ccnc(OCC2CCOCC2)c1)c1ccccc1 +483937,CCN(C(=O)c1ccnc(OCC2CCOCC2)c1)c1ccccc1,341.18597,[M+H]+,20.0,val,CCN(C(=O)c1ccnc(OCC2CCOCC2)c1)c1ccccc1 +483938,CCN(C(=O)c1ccnc(OCC2CCOCC2)c1)c1ccccc1,341.18597,[M+H]+,60.0,val,CCN(C(=O)c1ccnc(OCC2CCOCC2)c1)c1ccccc1 +483939,CCN(C(=O)c1ccnc(OCC2CCOCC2)c1)c1ccccc1,341.18597,[M+H]+,15.0,val,CCN(C(=O)c1ccnc(OCC2CCOCC2)c1)c1ccccc1 +483940,CCN(C(=O)c1ccnc(OCC2CCOCC2)c1)c1ccccc1,341.18597,[M+H]+,20.0,val,CCN(C(=O)c1ccnc(OCC2CCOCC2)c1)c1ccccc1 +483941,CCN(C(=O)c1ccnc(OCC2CCOCC2)c1)c1ccccc1,341.18597,[M+H]+,20.0,val,CCN(C(=O)c1ccnc(OCC2CCOCC2)c1)c1ccccc1 +483942,CCN(C(=O)c1ccnc(OCC2CCOCC2)c1)c1ccccc1,341.18597,[M+H]+,15.0,val,CCN(C(=O)c1ccnc(OCC2CCOCC2)c1)c1ccccc1 +483943,CCN(C(=O)c1ccnc(OCC2CCOCC2)c1)c1ccccc1,341.18597,[M+H]+,60.0,val,CCN(C(=O)c1ccnc(OCC2CCOCC2)c1)c1ccccc1 +483944,COc1ccc(CC(=O)N2CCCC(Oc3ccncc3)C2)cc1C,341.18597,[M+H]+,20.0,val,COc1ccc(CC(=O)N2CCCC(Oc3ccncc3)C2)cc1C +483945,COc1ccc(CC(=O)N2CCCC(Oc3ccncc3)C2)cc1C,341.18597,[M+H]+,20.0,val,COc1ccc(CC(=O)N2CCCC(Oc3ccncc3)C2)cc1C +483946,COc1ccc(CC(=O)N2CCCC(Oc3ccncc3)C2)cc1C,341.18597,[M+H]+,60.0,val,COc1ccc(CC(=O)N2CCCC(Oc3ccncc3)C2)cc1C +483947,COc1ccc(CC(=O)N2CCCC(Oc3ccncc3)C2)cc1C,341.18597,[M+H]+,15.0,val,COc1ccc(CC(=O)N2CCCC(Oc3ccncc3)C2)cc1C +483948,COc1ccc(CC(=O)N2CCCC(Oc3ccncc3)C2)cc1C,341.18597,[M+H]+,20.0,val,COc1ccc(CC(=O)N2CCCC(Oc3ccncc3)C2)cc1C +483949,CC(C)Oc1ccc(C(=O)Nc2ccccc2N2CCOCC2)cc1,323.17541,[M+H-H2O]+,20.0,val,CC(C)Oc1ccc(C(=O)Nc2ccccc2N2CCOCC2)cc1 +483950,CC(C)Oc1ccc(C(=O)Nc2ccccc2N2CCOCC2)cc1,323.17541,[M+H-H2O]+,20.0,val,CC(C)Oc1ccc(C(=O)Nc2ccccc2N2CCOCC2)cc1 +483951,CC(C)Oc1ccc(C(=O)Nc2ccccc2N2CCOCC2)cc1,323.17541,[M+H-H2O]+,60.0,val,CC(C)Oc1ccc(C(=O)Nc2ccccc2N2CCOCC2)cc1 +483952,CC(C)Oc1ccc(C(=O)Nc2ccccc2N2CCOCC2)cc1,323.17541,[M+H-H2O]+,30.0,val,CC(C)Oc1ccc(C(=O)Nc2ccccc2N2CCOCC2)cc1 +483953,CC(C)Oc1ccc(C(=O)Nc2ccccc2N2CCOCC2)cc1,323.17541,[M+H-H2O]+,20.0,val,CC(C)Oc1ccc(C(=O)Nc2ccccc2N2CCOCC2)cc1 +483954,CC(C)Oc1ccc(C(=O)Nc2ccccc2N2CCOCC2)cc1,323.17541,[M+H-H2O]+,30.0,val,CC(C)Oc1ccc(C(=O)Nc2ccccc2N2CCOCC2)cc1 +483955,CC(C)Oc1ccc(C(=O)Nc2ccccc2N2CCOCC2)cc1,323.17541,[M+H-H2O]+,20.0,val,CC(C)Oc1ccc(C(=O)Nc2ccccc2N2CCOCC2)cc1 +483956,CC(C)Oc1ccc(C(=O)Nc2ccccc2N2CCOCC2)cc1,323.17541,[M+H-H2O]+,60.0,val,CC(C)Oc1ccc(C(=O)Nc2ccccc2N2CCOCC2)cc1 +483957,CC(C)Oc1ccc(C(=O)Nc2ccccc2N2CCOCC2)cc1,341.18597,[M+H]+,20.0,val,CC(C)Oc1ccc(C(=O)Nc2ccccc2N2CCOCC2)cc1 +483958,CC(C)Oc1ccc(C(=O)Nc2ccccc2N2CCOCC2)cc1,341.18597,[M+H]+,20.0,val,CC(C)Oc1ccc(C(=O)Nc2ccccc2N2CCOCC2)cc1 +483959,CC(C)Oc1ccc(C(=O)Nc2ccccc2N2CCOCC2)cc1,341.18597,[M+H]+,60.0,val,CC(C)Oc1ccc(C(=O)Nc2ccccc2N2CCOCC2)cc1 +483960,CC(C)Oc1ccc(C(=O)Nc2ccccc2N2CCOCC2)cc1,341.18597,[M+H]+,30.0,val,CC(C)Oc1ccc(C(=O)Nc2ccccc2N2CCOCC2)cc1 +483961,CC(C)Oc1ccc(C(=O)Nc2ccccc2N2CCOCC2)cc1,341.18597,[M+H]+,20.0,val,CC(C)Oc1ccc(C(=O)Nc2ccccc2N2CCOCC2)cc1 +483962,CC(C)Oc1ccc(C(=O)Nc2ccccc2N2CCOCC2)cc1,341.18597,[M+H]+,60.0,val,CC(C)Oc1ccc(C(=O)Nc2ccccc2N2CCOCC2)cc1 +483963,CC(C)Oc1ccc(C(=O)Nc2ccccc2N2CCOCC2)cc1,341.18597,[M+H]+,30.0,val,CC(C)Oc1ccc(C(=O)Nc2ccccc2N2CCOCC2)cc1 +483964,CC(C)Oc1ccc(C(=O)Nc2ccccc2N2CCOCC2)cc1,341.18597,[M+H]+,20.0,val,CC(C)Oc1ccc(C(=O)Nc2ccccc2N2CCOCC2)cc1 +483965,O=C1CCCCCN1C(=O)c1cc(C(=O)N2CCCCCC2=O)ccc1,357.18088,[M+H]+,20.0,val,O=C1CCCCCN1C(=O)c1cccc(C(=O)N2CCCCCC2=O)c1 +483966,O=C1CCCCCN1C(=O)c1cc(C(=O)N2CCCCCC2=O)ccc1,357.18088,[M+H]+,20.0,val,O=C1CCCCCN1C(=O)c1cccc(C(=O)N2CCCCCC2=O)c1 +483967,O=C1CCCCCN1C(=O)c1cc(C(=O)N2CCCCCC2=O)ccc1,357.18088,[M+H]+,60.0,val,O=C1CCCCCN1C(=O)c1cccc(C(=O)N2CCCCCC2=O)c1 +483968,O=C1CCCCCN1C(=O)c1cc(C(=O)N2CCCCCC2=O)ccc1,357.18088,[M+H]+,15.0,val,O=C1CCCCCN1C(=O)c1cccc(C(=O)N2CCCCCC2=O)c1 +483969,O=C1CCCCCN1C(=O)c1cc(C(=O)N2CCCCCC2=O)ccc1,357.18088,[M+H]+,20.0,val,O=C1CCCCCN1C(=O)c1cccc(C(=O)N2CCCCCC2=O)c1 +483970,O=C1CCCCCN1C(=O)c1cc(C(=O)N2CCCCCC2=O)ccc1,357.18088,[M+H]+,60.0,val,O=C1CCCCCN1C(=O)c1cccc(C(=O)N2CCCCCC2=O)c1 +483971,O=C1CCCCCN1C(=O)c1cc(C(=O)N2CCCCCC2=O)ccc1,357.18088,[M+H]+,15.0,val,O=C1CCCCCN1C(=O)c1cccc(C(=O)N2CCCCCC2=O)c1 +483972,O=C1CCCCCN1C(=O)c1cc(C(=O)N2CCCCCC2=O)ccc1,357.18088,[M+H]+,20.0,val,O=C1CCCCCN1C(=O)c1cccc(C(=O)N2CCCCCC2=O)c1 +483973,COc1cc(OC)c(/C(C)=N/N=C(\C)c2c(OC)cc(OC)cc2)cc1,357.18088,[M+H]+,20.0,val,COc1ccc(/C(C)=N/N=C(\C)c2ccc(OC)cc2OC)c(OC)c1 +483974,COc1cc(OC)c(/C(C)=N/N=C(\C)c2c(OC)cc(OC)cc2)cc1,357.18088,[M+H]+,20.0,val,COc1ccc(/C(C)=N/N=C(\C)c2ccc(OC)cc2OC)c(OC)c1 +483975,COc1cc(OC)c(/C(C)=N/N=C(\C)c2c(OC)cc(OC)cc2)cc1,357.18088,[M+H]+,60.0,val,COc1ccc(/C(C)=N/N=C(\C)c2ccc(OC)cc2OC)c(OC)c1 +483976,COc1cc(OC)c(/C(C)=N/N=C(\C)c2c(OC)cc(OC)cc2)cc1,357.18088,[M+H]+,30.0,val,COc1ccc(/C(C)=N/N=C(\C)c2ccc(OC)cc2OC)c(OC)c1 +483977,COc1cc(OC)c(/C(C)=N/N=C(\C)c2c(OC)cc(OC)cc2)cc1,357.18088,[M+H]+,20.0,val,COc1ccc(/C(C)=N/N=C(\C)c2ccc(OC)cc2OC)c(OC)c1 +483978,COc1cc(OC)c(/C(C)=N/N=C(\C)c2c(OC)cc(OC)cc2)cc1,357.18088,[M+H]+,60.0,val,COc1ccc(/C(C)=N/N=C(\C)c2ccc(OC)cc2OC)c(OC)c1 +483979,COc1cc(OC)c(/C(C)=N/N=C(\C)c2c(OC)cc(OC)cc2)cc1,357.18088,[M+H]+,30.0,val,COc1ccc(/C(C)=N/N=C(\C)c2ccc(OC)cc2OC)c(OC)c1 +483980,COc1cc(OC)c(/C(C)=N/N=C(\C)c2c(OC)cc(OC)cc2)cc1,357.18088,[M+H]+,20.0,val,COc1ccc(/C(C)=N/N=C(\C)c2ccc(OC)cc2OC)c(OC)c1 +483981,O=C1CCCCCN1C(=O)c1cccc(C(=O)N2CCCCCC2=O)c1,357.18088,[M+H]+,20.0,val,O=C1CCCCCN1C(=O)c1cccc(C(=O)N2CCCCCC2=O)c1 +483982,O=C1CCCCCN1C(=O)c1cccc(C(=O)N2CCCCCC2=O)c1,357.18088,[M+H]+,20.0,val,O=C1CCCCCN1C(=O)c1cccc(C(=O)N2CCCCCC2=O)c1 +483983,O=C1CCCCCN1C(=O)c1cccc(C(=O)N2CCCCCC2=O)c1,357.18088,[M+H]+,60.0,val,O=C1CCCCCN1C(=O)c1cccc(C(=O)N2CCCCCC2=O)c1 +483984,O=C1CCCCCN1C(=O)c1cccc(C(=O)N2CCCCCC2=O)c1,357.18088,[M+H]+,15.0,val,O=C1CCCCCN1C(=O)c1cccc(C(=O)N2CCCCCC2=O)c1 +483985,O=C1CCCCCN1C(=O)c1cccc(C(=O)N2CCCCCC2=O)c1,357.18088,[M+H]+,20.0,val,O=C1CCCCCN1C(=O)c1cccc(C(=O)N2CCCCCC2=O)c1 +483986,O=C1CCCCCN1C(=O)c1cccc(C(=O)N2CCCCCC2=O)c1,357.18088,[M+H]+,60.0,val,O=C1CCCCCN1C(=O)c1cccc(C(=O)N2CCCCCC2=O)c1 +483987,O=C1CCCCCN1C(=O)c1cccc(C(=O)N2CCCCCC2=O)c1,357.18088,[M+H]+,20.0,val,O=C1CCCCCN1C(=O)c1cccc(C(=O)N2CCCCCC2=O)c1 +483988,O=C1CCCCCN1C(=O)c1cccc(C(=O)N2CCCCCC2=O)c1,357.18088,[M+H]+,15.0,val,O=C1CCCCCN1C(=O)c1cccc(C(=O)N2CCCCCC2=O)c1 +483989,Cc1nccn1-c1c(CNC(c2ccccc2)C(C)C)cccn1,321.20737,[M+H]+,20.0,val,Cc1nccn1-c1ncccc1CNC(c1ccccc1)C(C)C +483990,Cc1nccn1-c1c(CNC(c2ccccc2)C(C)C)cccn1,321.20737,[M+H]+,20.0,val,Cc1nccn1-c1ncccc1CNC(c1ccccc1)C(C)C +483991,Cc1nccn1-c1c(CNC(c2ccccc2)C(C)C)cccn1,321.20737,[M+H]+,60.0,val,Cc1nccn1-c1ncccc1CNC(c1ccccc1)C(C)C +483992,Cc1nccn1-c1c(CNC(c2ccccc2)C(C)C)cccn1,321.20737,[M+H]+,20.0,val,Cc1nccn1-c1ncccc1CNC(c1ccccc1)C(C)C +483993,Cc1nccn1-c1c(CNC(c2ccccc2)C(C)C)cccn1,321.20737,[M+H]+,45.0,val,Cc1nccn1-c1ncccc1CNC(c1ccccc1)C(C)C +483994,Cc1nccn1-c1c(CNC(c2ccccc2)C(C)C)cccn1,321.20737,[M+H]+,60.0,val,Cc1nccn1-c1ncccc1CNC(c1ccccc1)C(C)C +483995,Cc1nccn1-c1c(CNC(c2ccccc2)C(C)C)cccn1,321.20737,[M+H]+,20.0,val,Cc1nccn1-c1ncccc1CNC(c1ccccc1)C(C)C +483996,Cc1nccn1-c1c(CNC(c2ccccc2)C(C)C)cccn1,321.20737,[M+H]+,45.0,val,Cc1nccn1-c1ncccc1CNC(c1ccccc1)C(C)C +483997,Cc1c(C)cc(N2CCN(Cc3nc4ccccc4[nH]3)CC2)cc1,321.20737,[M+H]+,20.0,val,Cc1ccc(N2CCN(Cc3nc4ccccc4[nH]3)CC2)cc1C +483998,Cc1c(C)cc(N2CCN(Cc3nc4ccccc4[nH]3)CC2)cc1,321.20737,[M+H]+,20.0,val,Cc1ccc(N2CCN(Cc3nc4ccccc4[nH]3)CC2)cc1C +483999,Cc1c(C)cc(N2CCN(Cc3nc4ccccc4[nH]3)CC2)cc1,321.20737,[M+H]+,60.0,val,Cc1ccc(N2CCN(Cc3nc4ccccc4[nH]3)CC2)cc1C +484000,Cc1c(C)cc(N2CCN(Cc3nc4ccccc4[nH]3)CC2)cc1,321.20737,[M+H]+,30.0,val,Cc1ccc(N2CCN(Cc3nc4ccccc4[nH]3)CC2)cc1C +484001,Cc1c(C)cc(N2CCN(Cc3nc4ccccc4[nH]3)CC2)cc1,321.20737,[M+H]+,20.0,val,Cc1ccc(N2CCN(Cc3nc4ccccc4[nH]3)CC2)cc1C +484002,CC(C)(C)c1cc(N2CCCC2)n2ncc(-c3ccccc3)c2n1,321.20737,[M+H]+,20.0,val,CC(C)(C)c1cc(N2CCCC2)n2ncc(-c3ccccc3)c2n1 +484003,CC(C)(C)c1cc(N2CCCC2)n2ncc(-c3ccccc3)c2n1,321.20737,[M+H]+,20.0,val,CC(C)(C)c1cc(N2CCCC2)n2ncc(-c3ccccc3)c2n1 +484004,CC(C)(C)c1cc(N2CCCC2)n2ncc(-c3ccccc3)c2n1,321.20737,[M+H]+,60.0,val,CC(C)(C)c1cc(N2CCCC2)n2ncc(-c3ccccc3)c2n1 +484005,CC(C)(C)c1cc(N2CCCC2)n2ncc(-c3ccccc3)c2n1,321.20737,[M+H]+,15.0,val,CC(C)(C)c1cc(N2CCCC2)n2ncc(-c3ccccc3)c2n1 +484006,CC(C)(C)c1cc(N2CCCC2)n2ncc(-c3ccccc3)c2n1,321.20737,[M+H]+,20.0,val,CC(C)(C)c1cc(N2CCCC2)n2ncc(-c3ccccc3)c2n1 +484007,CC(C)(C)c1nc2ccccc2n1C1CN(Cc2cccnc2)C1,321.20737,[M+H]+,20.0,val,CC(C)(C)c1nc2ccccc2n1C1CN(Cc2cccnc2)C1 +484008,CC(C)(C)c1nc2ccccc2n1C1CN(Cc2cccnc2)C1,321.20737,[M+H]+,20.0,val,CC(C)(C)c1nc2ccccc2n1C1CN(Cc2cccnc2)C1 +484009,CC(C)(C)c1nc2ccccc2n1C1CN(Cc2cccnc2)C1,321.20737,[M+H]+,60.0,val,CC(C)(C)c1nc2ccccc2n1C1CN(Cc2cccnc2)C1 +484010,CC(C)(C)c1nc2ccccc2n1C1CN(Cc2cccnc2)C1,321.20737,[M+H]+,30.0,val,CC(C)(C)c1nc2ccccc2n1C1CN(Cc2cccnc2)C1 +484011,CC(C)(C)c1nc2ccccc2n1C1CN(Cc2cccnc2)C1,321.20737,[M+H]+,20.0,val,CC(C)(C)c1nc2ccccc2n1C1CN(Cc2cccnc2)C1 +484012,CC(C)(C)c1nc2ccccc2n1C1CN(Cc2cccnc2)C1,321.20737,[M+H]+,30.0,val,CC(C)(C)c1nc2ccccc2n1C1CN(Cc2cccnc2)C1 +484013,CC(C)(C)c1nc2ccccc2n1C1CN(Cc2cccnc2)C1,321.20737,[M+H]+,60.0,val,CC(C)(C)c1nc2ccccc2n1C1CN(Cc2cccnc2)C1 +484014,CC(C)(C)c1nc2ccccc2n1C1CN(Cc2cccnc2)C1,321.20737,[M+H]+,20.0,val,CC(C)(C)c1nc2ccccc2n1C1CN(Cc2cccnc2)C1 +484015,c1ccc(N2CCN(c3nc(C4CC4)nc4c3CCC4)CC2)cc1,321.20737,[M+H]+,20.0,val,c1ccc(N2CCN(c3nc(C4CC4)nc4c3CCC4)CC2)cc1 +484016,c1ccc(N2CCN(c3nc(C4CC4)nc4c3CCC4)CC2)cc1,321.20737,[M+H]+,20.0,val,c1ccc(N2CCN(c3nc(C4CC4)nc4c3CCC4)CC2)cc1 +484017,c1ccc(N2CCN(c3nc(C4CC4)nc4c3CCC4)CC2)cc1,321.20737,[M+H]+,60.0,val,c1ccc(N2CCN(c3nc(C4CC4)nc4c3CCC4)CC2)cc1 +484018,c1ccc(N2CCN(c3nc(C4CC4)nc4c3CCC4)CC2)cc1,321.20737,[M+H]+,20.0,val,c1ccc(N2CCN(c3nc(C4CC4)nc4c3CCC4)CC2)cc1 +484019,c1ccc(N2CCN(c3nc(C4CC4)nc4c3CCC4)CC2)cc1,321.20737,[M+H]+,60.0,val,c1ccc(N2CCN(c3nc(C4CC4)nc4c3CCC4)CC2)cc1 +484020,c1ccc(N2CCN(c3nc(C4CC4)nc4c3CCC4)CC2)cc1,321.20737,[M+H]+,20.0,val,c1ccc(N2CCN(c3nc(C4CC4)nc4c3CCC4)CC2)cc1 +484021,C/C=C/c1cc(OC)c(OC(C)C(O)c2cc(OC)c(O)cc2)cc1,343.1551,[M-H]-,20.0,val,C/C=C/c1ccc(OC(C)C(O)c2ccc(O)c(OC)c2)c(OC)c1 +484022,C/C=C/c1cc(OC)c(OC(C)C(O)c2cc(OC)c(O)cc2)cc1,343.1551,[M-H]-,20.0,val,C/C=C/c1ccc(OC(C)C(O)c2ccc(O)c(OC)c2)c(OC)c1 +484023,C/C=C/c1cc(OC)c(OC(C)C(O)c2cc(OC)c(O)cc2)cc1,343.1551,[M-H]-,60.0,val,C/C=C/c1ccc(OC(C)C(O)c2ccc(O)c(OC)c2)c(OC)c1 +484024,C/C=C/c1cc(OC)c(OC(C)C(O)c2cc(OC)c(O)cc2)cc1,343.1551,[M-H]-,30.0,val,C/C=C/c1ccc(OC(C)C(O)c2ccc(O)c(OC)c2)c(OC)c1 +484025,C/C=C/c1cc(OC)c(OC(C)C(O)c2cc(OC)c(O)cc2)cc1,343.1551,[M-H]-,20.0,val,C/C=C/c1ccc(OC(C)C(O)c2ccc(O)c(OC)c2)c(OC)c1 +484026,COc1c(O)ccc(CCC(O)CC(=O)CCc2ccc(O)cc2)c1,343.1551,[M-H]-,20.0,val,COc1cc(CCC(O)CC(=O)CCc2ccc(O)cc2)ccc1O +484027,COc1c(O)ccc(CCC(O)CC(=O)CCc2ccc(O)cc2)c1,343.1551,[M-H]-,20.0,val,COc1cc(CCC(O)CC(=O)CCc2ccc(O)cc2)ccc1O +484028,COc1c(O)ccc(CCC(O)CC(=O)CCc2ccc(O)cc2)c1,343.1551,[M-H]-,60.0,val,COc1cc(CCC(O)CC(=O)CCc2ccc(O)cc2)ccc1O +484029,COc1c(O)ccc(CCC(O)CC(=O)CCc2ccc(O)cc2)c1,343.1551,[M-H]-,30.0,val,COc1cc(CCC(O)CC(=O)CCc2ccc(O)cc2)ccc1O +484030,COc1c(O)ccc(CCC(O)CC(=O)CCc2ccc(O)cc2)c1,343.1551,[M-H]-,20.0,val,COc1cc(CCC(O)CC(=O)CCc2ccc(O)cc2)ccc1O +484031,CC(C)c1c(O)c(O)c2c(c1)C(=O)[C@H]1OC(=O)[C@@]23CCCC(C)(C)[C@H]13,343.1551,[M-H]-,20.0,val,CC(C)c1cc2c(c(O)c1O)[C@@]13CCCC(C)(C)[C@@H]1[C@H](OC3=O)C2=O +484032,CC(C)c1c(O)c(O)c2c(c1)C(=O)[C@H]1OC(=O)[C@@]23CCCC(C)(C)[C@H]13,343.1551,[M-H]-,20.0,val,CC(C)c1cc2c(c(O)c1O)[C@@]13CCCC(C)(C)[C@@H]1[C@H](OC3=O)C2=O +484033,CC(C)c1c(O)c(O)c2c(c1)C(=O)[C@H]1OC(=O)[C@@]23CCCC(C)(C)[C@H]13,343.1551,[M-H]-,60.0,val,CC(C)c1cc2c(c(O)c1O)[C@@]13CCCC(C)(C)[C@@H]1[C@H](OC3=O)C2=O +484034,CC(C)c1c(O)c(O)c2c(c1)C(=O)[C@H]1OC(=O)[C@@]23CCCC(C)(C)[C@H]13,343.1551,[M-H]-,20.0,val,CC(C)c1cc2c(c(O)c1O)[C@@]13CCCC(C)(C)[C@@H]1[C@H](OC3=O)C2=O +484035,CC(C)c1c(O)c(O)c2c(c1)C(=O)[C@H]1OC(=O)[C@@]23CCCC(C)(C)[C@H]13,343.1551,[M-H]-,60.0,val,CC(C)c1cc2c(c(O)c1O)[C@@]13CCCC(C)(C)[C@@H]1[C@H](OC3=O)C2=O +484036,CC(C)c1c(O)c(O)c2c(c1)C(=O)[C@H]1OC(=O)[C@@]23CCCC(C)(C)[C@H]13,343.1551,[M-H]-,20.0,val,CC(C)c1cc2c(c(O)c1O)[C@@]13CCCC(C)(C)[C@@H]1[C@H](OC3=O)C2=O +484037,C/C=C/c1cc(OC)c(OC(C)C(O)c2cc(OC)c(O)cc2)cc1,327.15909,[M+H-H2O]+,20.0,val,C/C=C/c1ccc(OC(C)C(O)c2ccc(O)c(OC)c2)c(OC)c1 +484038,C/C=C/c1cc(OC)c(OC(C)C(O)c2cc(OC)c(O)cc2)cc1,327.15909,[M+H-H2O]+,20.0,val,C/C=C/c1ccc(OC(C)C(O)c2ccc(O)c(OC)c2)c(OC)c1 +484039,C/C=C/c1cc(OC)c(OC(C)C(O)c2cc(OC)c(O)cc2)cc1,327.15909,[M+H-H2O]+,60.0,val,C/C=C/c1ccc(OC(C)C(O)c2ccc(O)c(OC)c2)c(OC)c1 +484040,C/C=C/c1cc(OC)c(OC(C)C(O)c2cc(OC)c(O)cc2)cc1,327.15909,[M+H-H2O]+,15.0,val,C/C=C/c1ccc(OC(C)C(O)c2ccc(O)c(OC)c2)c(OC)c1 +484041,C/C=C/c1cc(OC)c(OC(C)C(O)c2cc(OC)c(O)cc2)cc1,327.15909,[M+H-H2O]+,20.0,val,C/C=C/c1ccc(OC(C)C(O)c2ccc(O)c(OC)c2)c(OC)c1 +484042,COc1c(O)ccc(CCC(O)CC(=O)CCc2ccc(O)cc2)c1,327.15909,[M+H-H2O]+,20.0,val,COc1cc(CCC(O)CC(=O)CCc2ccc(O)cc2)ccc1O +484043,COc1c(O)ccc(CCC(O)CC(=O)CCc2ccc(O)cc2)c1,327.15909,[M+H-H2O]+,20.0,val,COc1cc(CCC(O)CC(=O)CCc2ccc(O)cc2)ccc1O +484044,COc1c(O)ccc(CCC(O)CC(=O)CCc2ccc(O)cc2)c1,327.15909,[M+H-H2O]+,60.0,val,COc1cc(CCC(O)CC(=O)CCc2ccc(O)cc2)ccc1O +484045,COc1c(O)ccc(CCC(O)CC(=O)CCc2ccc(O)cc2)c1,327.15909,[M+H-H2O]+,15.0,val,COc1cc(CCC(O)CC(=O)CCc2ccc(O)cc2)ccc1O +484046,COc1c(O)ccc(CCC(O)CC(=O)CCc2ccc(O)cc2)c1,327.15909,[M+H-H2O]+,20.0,val,COc1cc(CCC(O)CC(=O)CCc2ccc(O)cc2)ccc1O +484047,C/C=C/c1cc(OC)c(OC(C)C(O)c2cc(OC)c(O)cc2)cc1,367.15159,[M+Na]+,20.0,val,C/C=C/c1ccc(OC(C)C(O)c2ccc(O)c(OC)c2)c(OC)c1 +484048,C/C=C/c1cc(OC)c(OC(C)C(O)c2cc(OC)c(O)cc2)cc1,367.15159,[M+Na]+,20.0,val,C/C=C/c1ccc(OC(C)C(O)c2ccc(O)c(OC)c2)c(OC)c1 +484049,C/C=C/c1cc(OC)c(OC(C)C(O)c2cc(OC)c(O)cc2)cc1,367.15159,[M+Na]+,30.0,val,C/C=C/c1ccc(OC(C)C(O)c2ccc(O)c(OC)c2)c(OC)c1 +484050,C/C=C/c1cc(OC)c(OC(C)C(O)c2cc(OC)c(O)cc2)cc1,367.15159,[M+Na]+,20.0,val,C/C=C/c1ccc(OC(C)C(O)c2ccc(O)c(OC)c2)c(OC)c1 +484051,COc1c(O)ccc(CCC(O)CC(=O)CCc2ccc(O)cc2)c1,367.15159,[M+Na]+,20.0,val,COc1cc(CCC(O)CC(=O)CCc2ccc(O)cc2)ccc1O +484052,COc1c(O)ccc(CCC(O)CC(=O)CCc2ccc(O)cc2)c1,367.15159,[M+Na]+,20.0,val,COc1cc(CCC(O)CC(=O)CCc2ccc(O)cc2)ccc1O +484053,COc1c(O)ccc(CCC(O)CC(=O)CCc2ccc(O)cc2)c1,367.15159,[M+Na]+,30.0,val,COc1cc(CCC(O)CC(=O)CCc2ccc(O)cc2)ccc1O +484054,COc1c(O)ccc(CCC(O)CC(=O)CCc2ccc(O)cc2)c1,367.15159,[M+Na]+,20.0,val,COc1cc(CCC(O)CC(=O)CCc2ccc(O)cc2)ccc1O +484055,C[C@@H]1CC[C@]2(C)C3(C)CC[C@@]2(OC3=O)[C@@]12C[C@H](c1cocc1)OC2=O,345.16965,[M+H]+,20.0,val,C[C@@H]1CC[C@]2(C)C3(C)CC[C@@]2(OC3=O)[C@@]12C[C@H](c1ccoc1)OC2=O +484056,C[C@@H]1CC[C@]2(C)C3(C)CC[C@@]2(OC3=O)[C@@]12C[C@H](c1cocc1)OC2=O,345.16965,[M+H]+,20.0,val,C[C@@H]1CC[C@]2(C)C3(C)CC[C@@]2(OC3=O)[C@@]12C[C@H](c1ccoc1)OC2=O +484057,C[C@@H]1CC[C@]2(C)C3(C)CC[C@@]2(OC3=O)[C@@]12C[C@H](c1cocc1)OC2=O,345.16965,[M+H]+,60.0,val,C[C@@H]1CC[C@]2(C)C3(C)CC[C@@]2(OC3=O)[C@@]12C[C@H](c1ccoc1)OC2=O +484058,C[C@@H]1CC[C@]2(C)C3(C)CC[C@@]2(OC3=O)[C@@]12C[C@H](c1cocc1)OC2=O,345.16965,[M+H]+,15.0,val,C[C@@H]1CC[C@]2(C)C3(C)CC[C@@]2(OC3=O)[C@@]12C[C@H](c1ccoc1)OC2=O +484059,C[C@@H]1CC[C@]2(C)C3(C)CC[C@@]2(OC3=O)[C@@]12C[C@H](c1cocc1)OC2=O,345.16965,[M+H]+,20.0,val,C[C@@H]1CC[C@]2(C)C3(C)CC[C@@]2(OC3=O)[C@@]12C[C@H](c1ccoc1)OC2=O +484060,C[C@@H]1CC[C@]2(C)C3(C)CC[C@@]2(OC3=O)[C@@]12C[C@H](c1cocc1)OC2=O,362.1962,[M+NH4]+,20.0,val,C[C@@H]1CC[C@]2(C)C3(C)CC[C@@]2(OC3=O)[C@@]12C[C@H](c1ccoc1)OC2=O +484061,C[C@@H]1CC[C@]2(C)C3(C)CC[C@@]2(OC3=O)[C@@]12C[C@H](c1cocc1)OC2=O,362.1962,[M+NH4]+,20.0,val,C[C@@H]1CC[C@]2(C)C3(C)CC[C@@]2(OC3=O)[C@@]12C[C@H](c1ccoc1)OC2=O +484062,C[C@@H]1CC[C@]2(C)C3(C)CC[C@@]2(OC3=O)[C@@]12C[C@H](c1cocc1)OC2=O,362.1962,[M+NH4]+,60.0,val,C[C@@H]1CC[C@]2(C)C3(C)CC[C@@]2(OC3=O)[C@@]12C[C@H](c1ccoc1)OC2=O +484063,C[C@@H]1CC[C@]2(C)C3(C)CC[C@@]2(OC3=O)[C@@]12C[C@H](c1cocc1)OC2=O,362.1962,[M+NH4]+,15.0,val,C[C@@H]1CC[C@]2(C)C3(C)CC[C@@]2(OC3=O)[C@@]12C[C@H](c1ccoc1)OC2=O +484064,C[C@@H]1CC[C@]2(C)C3(C)CC[C@@]2(OC3=O)[C@@]12C[C@H](c1cocc1)OC2=O,362.1962,[M+NH4]+,20.0,val,C[C@@H]1CC[C@]2(C)C3(C)CC[C@@]2(OC3=O)[C@@]12C[C@H](c1ccoc1)OC2=O +484065,C[C@@H]1CC[C@]2(C)C3(C)CC[C@@]2(OC3=O)[C@@]12C[C@H](c1cocc1)OC2=O,362.1962,[M+NH4]+,60.0,val,C[C@@H]1CC[C@]2(C)C3(C)CC[C@@]2(OC3=O)[C@@]12C[C@H](c1ccoc1)OC2=O +484066,C[C@@H]1CC[C@]2(C)C3(C)CC[C@@]2(OC3=O)[C@@]12C[C@H](c1cocc1)OC2=O,362.1962,[M+NH4]+,15.0,val,C[C@@H]1CC[C@]2(C)C3(C)CC[C@@]2(OC3=O)[C@@]12C[C@H](c1ccoc1)OC2=O +484067,C[C@@H]1CC[C@]2(C)C3(C)CC[C@@]2(OC3=O)[C@@]12C[C@H](c1cocc1)OC2=O,362.1962,[M+NH4]+,20.0,val,C[C@@H]1CC[C@]2(C)C3(C)CC[C@@]2(OC3=O)[C@@]12C[C@H](c1ccoc1)OC2=O +484068,COc1c(O)ccc(C2OC(c3cc(OC)c(O)cc3)C(C)C2C)c1,327.15909,[M+H-H2O]+,20.0,val,COc1cc(C2OC(c3ccc(O)c(OC)c3)C(C)C2C)ccc1O +484069,COc1c(O)ccc(C2OC(c3cc(OC)c(O)cc3)C(C)C2C)c1,327.15909,[M+H-H2O]+,20.0,val,COc1cc(C2OC(c3ccc(O)c(OC)c3)C(C)C2C)ccc1O +484070,COc1c(O)ccc(C2OC(c3cc(OC)c(O)cc3)C(C)C2C)c1,327.15909,[M+H-H2O]+,60.0,val,COc1cc(C2OC(c3ccc(O)c(OC)c3)C(C)C2C)ccc1O +484071,COc1c(O)ccc(C2OC(c3cc(OC)c(O)cc3)C(C)C2C)c1,327.15909,[M+H-H2O]+,30.0,val,COc1cc(C2OC(c3ccc(O)c(OC)c3)C(C)C2C)ccc1O +484072,COc1c(O)ccc(C2OC(c3cc(OC)c(O)cc3)C(C)C2C)c1,327.15909,[M+H-H2O]+,20.0,val,COc1cc(C2OC(c3ccc(O)c(OC)c3)C(C)C2C)ccc1O +484073,COc1c(O)ccc(C2OC(c3cc(OC)c(O)cc3)C(C)C2C)c1,362.1962,[M+NH4]+,20.0,val,COc1cc(C2OC(c3ccc(O)c(OC)c3)C(C)C2C)ccc1O +484074,COc1c(O)ccc(C2OC(c3cc(OC)c(O)cc3)C(C)C2C)c1,362.1962,[M+NH4]+,20.0,val,COc1cc(C2OC(c3ccc(O)c(OC)c3)C(C)C2C)ccc1O +484075,COc1c(O)ccc(C2OC(c3cc(OC)c(O)cc3)C(C)C2C)c1,362.1962,[M+NH4]+,60.0,val,COc1cc(C2OC(c3ccc(O)c(OC)c3)C(C)C2C)ccc1O +484076,COc1c(O)ccc(C2OC(c3cc(OC)c(O)cc3)C(C)C2C)c1,362.1962,[M+NH4]+,15.0,val,COc1cc(C2OC(c3ccc(O)c(OC)c3)C(C)C2C)ccc1O +484077,COc1c(O)ccc(C2OC(c3cc(OC)c(O)cc3)C(C)C2C)c1,362.1962,[M+NH4]+,20.0,val,COc1cc(C2OC(c3ccc(O)c(OC)c3)C(C)C2C)ccc1O +484078,CCOc1cc(C(=O)c2ccccc2OCC)c(OCC)cc1OC,345.16965,[M+H]+,20.0,val,CCOc1cc(C(=O)c2ccccc2OCC)c(OCC)cc1OC +484079,CCOc1cc(C(=O)c2ccccc2OCC)c(OCC)cc1OC,345.16965,[M+H]+,20.0,val,CCOc1cc(C(=O)c2ccccc2OCC)c(OCC)cc1OC +484080,CCOc1cc(C(=O)c2ccccc2OCC)c(OCC)cc1OC,345.16965,[M+H]+,30.0,val,CCOc1cc(C(=O)c2ccccc2OCC)c(OCC)cc1OC +484081,CCOc1cc(C(=O)c2ccccc2OCC)c(OCC)cc1OC,345.16965,[M+H]+,60.0,val,CCOc1cc(C(=O)c2ccccc2OCC)c(OCC)cc1OC +484082,CCOc1cc(C(=O)c2ccccc2OCC)c(OCC)cc1OC,345.16965,[M+H]+,15.0,val,CCOc1cc(C(=O)c2ccccc2OCC)c(OCC)cc1OC +484083,CCOc1cc(C(=O)c2ccccc2OCC)c(OCC)cc1OC,345.16965,[M+H]+,20.0,val,CCOc1cc(C(=O)c2ccccc2OCC)c(OCC)cc1OC +484084,CCOc1cc(C(=O)c2ccccc2OCC)c(OCC)cc1OC,345.16965,[M+H]+,60.0,val,CCOc1cc(C(=O)c2ccccc2OCC)c(OCC)cc1OC +484085,CCOc1cc(C(=O)c2ccccc2OCC)c(OCC)cc1OC,345.16965,[M+H]+,20.0,val,CCOc1cc(C(=O)c2ccccc2OCC)c(OCC)cc1OC +484086,CC(C)c1cc2c(c(O)c1O)[C@@]13CCCC(C)(C)[C@@H]1[C@H](OC3=O)C2=O,343.1551,[M-H]-,20.0,val,CC(C)c1cc2c(c(O)c1O)[C@@]13CCCC(C)(C)[C@@H]1[C@H](OC3=O)C2=O +484087,CC(C)c1cc2c(c(O)c1O)[C@@]13CCCC(C)(C)[C@@H]1[C@H](OC3=O)C2=O,343.1551,[M-H]-,20.0,val,CC(C)c1cc2c(c(O)c1O)[C@@]13CCCC(C)(C)[C@@H]1[C@H](OC3=O)C2=O +484088,CC(C)c1cc2c(c(O)c1O)[C@@]13CCCC(C)(C)[C@@H]1[C@H](OC3=O)C2=O,343.1551,[M-H]-,60.0,val,CC(C)c1cc2c(c(O)c1O)[C@@]13CCCC(C)(C)[C@@H]1[C@H](OC3=O)C2=O +484089,CC(C)c1cc2c(c(O)c1O)[C@@]13CCCC(C)(C)[C@@H]1[C@H](OC3=O)C2=O,343.1551,[M-H]-,20.0,val,CC(C)c1cc2c(c(O)c1O)[C@@]13CCCC(C)(C)[C@@H]1[C@H](OC3=O)C2=O +484090,CC(C)c1cc2c(c(O)c1O)[C@@]13CCCC(C)(C)[C@@H]1[C@H](OC3=O)C2=O,343.1551,[M-H]-,60.0,val,CC(C)c1cc2c(c(O)c1O)[C@@]13CCCC(C)(C)[C@@H]1[C@H](OC3=O)C2=O +484091,CC(C)c1cc2c(c(O)c1O)[C@@]13CCCC(C)(C)[C@@H]1[C@H](OC3=O)C2=O,343.1551,[M-H]-,20.0,val,CC(C)c1cc2c(c(O)c1O)[C@@]13CCCC(C)(C)[C@@H]1[C@H](OC3=O)C2=O +484092,CC(O)c1ccc(C2(CNC(=O)NCc3ccc(Cl)cc3)CCCC2)s1,427.10193,[M+Cl]-,20.0,val,CC(O)c1ccc(C2(CNC(=O)NCc3ccc(Cl)cc3)CCCC2)s1 +484093,CC(O)c1ccc(C2(CNC(=O)NCc3ccc(Cl)cc3)CCCC2)s1,427.10193,[M+Cl]-,20.0,val,CC(O)c1ccc(C2(CNC(=O)NCc3ccc(Cl)cc3)CCCC2)s1 +484094,CC(O)c1ccc(C2(CNC(=O)NCc3ccc(Cl)cc3)CCCC2)s1,427.10193,[M+Cl]-,15.0,val,CC(O)c1ccc(C2(CNC(=O)NCc3ccc(Cl)cc3)CCCC2)s1 +484095,CC(O)c1ccc(C2(CNC(=O)NCc3ccc(Cl)cc3)CCCC2)s1,427.10193,[M+Cl]-,20.0,val,CC(O)c1ccc(C2(CNC(=O)NCc3ccc(Cl)cc3)CCCC2)s1 +484096,CC(O)c1ccc(C2(CNC(=O)NCc3ccc(Cl)cc3)CCCC2)s1,437.13073,[M+FA]-,20.0,val,CC(O)c1ccc(C2(CNC(=O)NCc3ccc(Cl)cc3)CCCC2)s1 +484097,CC(O)c1ccc(C2(CNC(=O)NCc3ccc(Cl)cc3)CCCC2)s1,437.13073,[M+FA]-,60.0,val,CC(O)c1ccc(C2(CNC(=O)NCc3ccc(Cl)cc3)CCCC2)s1 +484098,CC(O)c1ccc(C2(CNC(=O)NCc3ccc(Cl)cc3)CCCC2)s1,437.13073,[M+FA]-,15.0,val,CC(O)c1ccc(C2(CNC(=O)NCc3ccc(Cl)cc3)CCCC2)s1 +484099,CC(O)c1ccc(C2(CNC(=O)NCc3ccc(Cl)cc3)CCCC2)s1,437.13073,[M+FA]-,20.0,val,CC(O)c1ccc(C2(CNC(=O)NCc3ccc(Cl)cc3)CCCC2)s1 +484100,CC(O)c1ccc(C2(CNC(=O)NCc3ccc(Cl)cc3)CCCC2)s1,437.13073,[M+FA]-,60.0,val,CC(O)c1ccc(C2(CNC(=O)NCc3ccc(Cl)cc3)CCCC2)s1 +484101,CC(O)c1ccc(C2(CNC(=O)NCc3ccc(Cl)cc3)CCCC2)s1,437.13073,[M+FA]-,15.0,val,CC(O)c1ccc(C2(CNC(=O)NCc3ccc(Cl)cc3)CCCC2)s1 +484102,CC(O)c1ccc(C2(CNC(=O)NCc3ccc(Cl)cc3)CCCC2)s1,437.13073,[M+FA]-,20.0,val,CC(O)c1ccc(C2(CNC(=O)NCc3ccc(Cl)cc3)CCCC2)s1 +484103,CC(O)c1ccc(C2(CNC(=O)NCc3ccc(Cl)cc3)CCCC2)s1,375.12924,[M+H-H2O]+,20.0,val,CC(O)c1ccc(C2(CNC(=O)NCc3ccc(Cl)cc3)CCCC2)s1 +484104,CC(O)c1ccc(C2(CNC(=O)NCc3ccc(Cl)cc3)CCCC2)s1,375.12924,[M+H-H2O]+,20.0,val,CC(O)c1ccc(C2(CNC(=O)NCc3ccc(Cl)cc3)CCCC2)s1 +484105,CC(O)c1ccc(C2(CNC(=O)NCc3ccc(Cl)cc3)CCCC2)s1,375.12924,[M+H-H2O]+,60.0,val,CC(O)c1ccc(C2(CNC(=O)NCc3ccc(Cl)cc3)CCCC2)s1 +484106,CC(O)c1ccc(C2(CNC(=O)NCc3ccc(Cl)cc3)CCCC2)s1,375.12924,[M+H-H2O]+,15.0,val,CC(O)c1ccc(C2(CNC(=O)NCc3ccc(Cl)cc3)CCCC2)s1 +484107,CC(O)c1ccc(C2(CNC(=O)NCc3ccc(Cl)cc3)CCCC2)s1,375.12924,[M+H-H2O]+,20.0,val,CC(O)c1ccc(C2(CNC(=O)NCc3ccc(Cl)cc3)CCCC2)s1 +484108,CCOc1c(O)c(Cl)cc(C2NC(=O)N(C)C(C)=C2C(=O)OCC2CCCO2)c1,423.13284,[M-H]-,20.0,val,CCOc1cc(C2NC(=O)N(C)C(C)=C2C(=O)OCC2CCCO2)cc(Cl)c1O +484109,CCOc1c(O)c(Cl)cc(C2NC(=O)N(C)C(C)=C2C(=O)OCC2CCCO2)c1,423.13284,[M-H]-,20.0,val,CCOc1cc(C2NC(=O)N(C)C(C)=C2C(=O)OCC2CCCO2)cc(Cl)c1O +484110,CCOc1c(O)c(Cl)cc(C2NC(=O)N(C)C(C)=C2C(=O)OCC2CCCO2)c1,423.13284,[M-H]-,60.0,val,CCOc1cc(C2NC(=O)N(C)C(C)=C2C(=O)OCC2CCCO2)cc(Cl)c1O +484111,CCOc1c(O)c(Cl)cc(C2NC(=O)N(C)C(C)=C2C(=O)OCC2CCCO2)c1,423.13284,[M-H]-,30.0,val,CCOc1cc(C2NC(=O)N(C)C(C)=C2C(=O)OCC2CCCO2)cc(Cl)c1O +484112,CCOc1c(O)c(Cl)cc(C2NC(=O)N(C)C(C)=C2C(=O)OCC2CCCO2)c1,423.13284,[M-H]-,20.0,val,CCOc1cc(C2NC(=O)N(C)C(C)=C2C(=O)OCC2CCCO2)cc(Cl)c1O +484113,CCOc1c(O)c(Cl)cc(C2NC(=O)N(C)C(C)=C2C(=O)OCC2CCCO2)c1,425.14739,[M+H]+,20.0,val,CCOc1cc(C2NC(=O)N(C)C(C)=C2C(=O)OCC2CCCO2)cc(Cl)c1O +484114,CCOc1c(O)c(Cl)cc(C2NC(=O)N(C)C(C)=C2C(=O)OCC2CCCO2)c1,425.14739,[M+H]+,20.0,val,CCOc1cc(C2NC(=O)N(C)C(C)=C2C(=O)OCC2CCCO2)cc(Cl)c1O +484115,CCOc1c(O)c(Cl)cc(C2NC(=O)N(C)C(C)=C2C(=O)OCC2CCCO2)c1,425.14739,[M+H]+,60.0,val,CCOc1cc(C2NC(=O)N(C)C(C)=C2C(=O)OCC2CCCO2)cc(Cl)c1O +484116,CCOc1c(O)c(Cl)cc(C2NC(=O)N(C)C(C)=C2C(=O)OCC2CCCO2)c1,425.14739,[M+H]+,30.0,val,CCOc1cc(C2NC(=O)N(C)C(C)=C2C(=O)OCC2CCCO2)cc(Cl)c1O +484117,CCOc1c(O)c(Cl)cc(C2NC(=O)N(C)C(C)=C2C(=O)OCC2CCCO2)c1,425.14739,[M+H]+,20.0,val,CCOc1cc(C2NC(=O)N(C)C(C)=C2C(=O)OCC2CCCO2)cc(Cl)c1O +484118,CC(O)c1c(Sc2ccccc2CN2CCN(C)CC2)ccc(Cl)c1,377.14489,[M+H]+,20.0,val,CC(O)c1cc(Cl)ccc1Sc1ccccc1CN1CCN(C)CC1 +484119,CC(O)c1c(Sc2ccccc2CN2CCN(C)CC2)ccc(Cl)c1,377.14489,[M+H]+,20.0,val,CC(O)c1cc(Cl)ccc1Sc1ccccc1CN1CCN(C)CC1 +484120,CC(O)c1c(Sc2ccccc2CN2CCN(C)CC2)ccc(Cl)c1,377.14489,[M+H]+,60.0,val,CC(O)c1cc(Cl)ccc1Sc1ccccc1CN1CCN(C)CC1 +484121,CC(O)c1c(Sc2ccccc2CN2CCN(C)CC2)ccc(Cl)c1,377.14489,[M+H]+,30.0,val,CC(O)c1cc(Cl)ccc1Sc1ccccc1CN1CCN(C)CC1 +484122,CC(O)c1c(Sc2ccccc2CN2CCN(C)CC2)ccc(Cl)c1,377.14489,[M+H]+,20.0,val,CC(O)c1cc(Cl)ccc1Sc1ccccc1CN1CCN(C)CC1 +484123,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2ccc(C)cc2)n1,451.10347,[M-H]-,20.0,val,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2ccc(C)cc2)n1 +484124,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2ccc(C)cc2)n1,451.10347,[M-H]-,20.0,val,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2ccc(C)cc2)n1 +484125,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2ccc(C)cc2)n1,451.10347,[M-H]-,60.0,val,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2ccc(C)cc2)n1 +484126,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2ccc(C)cc2)n1,451.10347,[M-H]-,30.0,val,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2ccc(C)cc2)n1 +484127,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2ccc(C)cc2)n1,451.10347,[M-H]-,20.0,val,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2ccc(C)cc2)n1 +484128,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2ccc(C)cc2)n1,451.10347,[M-H]-,60.0,val,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2ccc(C)cc2)n1 +484129,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2ccc(C)cc2)n1,451.10347,[M-H]-,30.0,val,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2ccc(C)cc2)n1 +484130,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2ccc(C)cc2)n1,451.10347,[M-H]-,20.0,val,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2ccc(C)cc2)n1 +484131,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2ccc(C)cc2)n1,487.08015,[M+Cl]-,20.0,val,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2ccc(C)cc2)n1 +484132,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2ccc(C)cc2)n1,487.08015,[M+Cl]-,20.0,val,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2ccc(C)cc2)n1 +484133,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2ccc(C)cc2)n1,487.08015,[M+Cl]-,20.0,val,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2ccc(C)cc2)n1 +484134,CCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)NCc2ccc(C)cc2)n1,451.10347,[M-H]-,20.0,val,CCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)NCc2ccc(C)cc2)n1 +484135,CCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)NCc2ccc(C)cc2)n1,451.10347,[M-H]-,20.0,val,CCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)NCc2ccc(C)cc2)n1 +484136,CCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)NCc2ccc(C)cc2)n1,451.10347,[M-H]-,60.0,val,CCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)NCc2ccc(C)cc2)n1 +484137,CCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)NCc2ccc(C)cc2)n1,451.10347,[M-H]-,30.0,val,CCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)NCc2ccc(C)cc2)n1 +484138,CCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)NCc2ccc(C)cc2)n1,451.10347,[M-H]-,20.0,val,CCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)NCc2ccc(C)cc2)n1 +484139,CCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)NCc2ccc(C)cc2)n1,451.10347,[M-H]-,60.0,val,CCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)NCc2ccc(C)cc2)n1 +484140,CCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)NCc2ccc(C)cc2)n1,451.10347,[M-H]-,30.0,val,CCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)NCc2ccc(C)cc2)n1 +484141,CCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)NCc2ccc(C)cc2)n1,451.10347,[M-H]-,20.0,val,CCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)NCc2ccc(C)cc2)n1 +484142,CCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)NCc2ccc(C)cc2)n1,487.08015,[M+Cl]-,20.0,val,CCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)NCc2ccc(C)cc2)n1 +484143,CCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)NCc2ccc(C)cc2)n1,487.08015,[M+Cl]-,20.0,val,CCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)NCc2ccc(C)cc2)n1 +484144,CCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)NCc2ccc(C)cc2)n1,487.08015,[M+Cl]-,60.0,val,CCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)NCc2ccc(C)cc2)n1 +484145,CCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)NCc2ccc(C)cc2)n1,487.08015,[M+Cl]-,15.0,val,CCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)NCc2ccc(C)cc2)n1 +484146,CCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)NCc2ccc(C)cc2)n1,487.08015,[M+Cl]-,20.0,val,CCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)NCc2ccc(C)cc2)n1 +484147,CCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)NCc2ccc(C)cc2)n1,497.10895,[M+FA]-,20.0,val,CCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)NCc2ccc(C)cc2)n1 +484148,CCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)NCc2ccc(C)cc2)n1,497.10895,[M+FA]-,20.0,val,CCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)NCc2ccc(C)cc2)n1 +484149,CCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)NCc2ccc(C)cc2)n1,497.10895,[M+FA]-,60.0,val,CCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)NCc2ccc(C)cc2)n1 +484150,CCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)NCc2ccc(C)cc2)n1,497.10895,[M+FA]-,15.0,val,CCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)NCc2ccc(C)cc2)n1 +484151,CCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)NCc2ccc(C)cc2)n1,497.10895,[M+FA]-,20.0,val,CCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)NCc2ccc(C)cc2)n1 +484152,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2cccc(C)c2)n1,451.10347,[M-H]-,20.0,val,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2cccc(C)c2)n1 +484153,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2cccc(C)c2)n1,451.10347,[M-H]-,20.0,val,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2cccc(C)c2)n1 +484154,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2cccc(C)c2)n1,451.10347,[M-H]-,60.0,val,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2cccc(C)c2)n1 +484155,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2cccc(C)c2)n1,451.10347,[M-H]-,30.0,val,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2cccc(C)c2)n1 +484156,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2cccc(C)c2)n1,451.10347,[M-H]-,20.0,val,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2cccc(C)c2)n1 +484157,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2cccc(C)c2)n1,487.08015,[M+Cl]-,20.0,val,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2cccc(C)c2)n1 +484158,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2cccc(C)c2)n1,487.08015,[M+Cl]-,20.0,val,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2cccc(C)c2)n1 +484159,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2ccccc2C)n1,451.10347,[M-H]-,20.0,val,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2ccccc2C)n1 +484160,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2ccccc2C)n1,451.10347,[M-H]-,20.0,val,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2ccccc2C)n1 +484161,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2ccccc2C)n1,451.10347,[M-H]-,60.0,val,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2ccccc2C)n1 +484162,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2ccccc2C)n1,451.10347,[M-H]-,30.0,val,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2ccccc2C)n1 +484163,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2ccccc2C)n1,451.10347,[M-H]-,20.0,val,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2ccccc2C)n1 +484164,CCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)NCc2ccc(C)cc2)n1,453.11802,[M+H]+,20.0,val,CCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)NCc2ccc(C)cc2)n1 +484165,CCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)NCc2ccc(C)cc2)n1,453.11802,[M+H]+,20.0,val,CCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)NCc2ccc(C)cc2)n1 +484166,CCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)NCc2ccc(C)cc2)n1,453.11802,[M+H]+,60.0,val,CCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)NCc2ccc(C)cc2)n1 +484167,CCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)NCc2ccc(C)cc2)n1,453.11802,[M+H]+,30.0,val,CCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)NCc2ccc(C)cc2)n1 +484168,CCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)NCc2ccc(C)cc2)n1,453.11802,[M+H]+,20.0,val,CCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)NCc2ccc(C)cc2)n1 +484169,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2cccc(C)c2)n1,453.11802,[M+H]+,20.0,val,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2cccc(C)c2)n1 +484170,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2cccc(C)c2)n1,453.11802,[M+H]+,20.0,val,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2cccc(C)c2)n1 +484171,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2cccc(C)c2)n1,453.11802,[M+H]+,60.0,val,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2cccc(C)c2)n1 +484172,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2cccc(C)c2)n1,453.11802,[M+H]+,15.0,val,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2cccc(C)c2)n1 +484173,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2cccc(C)c2)n1,453.11802,[M+H]+,20.0,val,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2cccc(C)c2)n1 +484174,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2ccccc2C)n1,453.11802,[M+H]+,20.0,val,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2ccccc2C)n1 +484175,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2ccccc2C)n1,453.11802,[M+H]+,20.0,val,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2ccccc2C)n1 +484176,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2ccccc2C)n1,453.11802,[M+H]+,60.0,val,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2ccccc2C)n1 +484177,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2ccccc2C)n1,453.11802,[M+H]+,15.0,val,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2ccccc2C)n1 +484178,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2ccccc2C)n1,453.11802,[M+H]+,20.0,val,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2ccccc2C)n1 +484179,CCCOc1nc(C)nc(N2CCN(C(=O)c3c(OC)ccc(Cl)c3)CC2)c1,405.16879,[M+H]+,20.0,val,CCCOc1cc(N2CCN(C(=O)c3cc(Cl)ccc3OC)CC2)nc(C)n1 +484180,CCCOc1nc(C)nc(N2CCN(C(=O)c3c(OC)ccc(Cl)c3)CC2)c1,405.16879,[M+H]+,20.0,val,CCCOc1cc(N2CCN(C(=O)c3cc(Cl)ccc3OC)CC2)nc(C)n1 +484181,CCCOc1nc(C)nc(N2CCN(C(=O)c3c(OC)ccc(Cl)c3)CC2)c1,405.16879,[M+H]+,60.0,val,CCCOc1cc(N2CCN(C(=O)c3cc(Cl)ccc3OC)CC2)nc(C)n1 +484182,CCCOc1nc(C)nc(N2CCN(C(=O)c3c(OC)ccc(Cl)c3)CC2)c1,405.16879,[M+H]+,20.0,val,CCCOc1cc(N2CCN(C(=O)c3cc(Cl)ccc3OC)CC2)nc(C)n1 +484183,CCCOc1nc(C)nc(N2CCN(C(=O)c3c(OC)ccc(Cl)c3)CC2)c1,405.16879,[M+H]+,45.0,val,CCCOc1cc(N2CCN(C(=O)c3cc(Cl)ccc3OC)CC2)nc(C)n1 +484184,CCCOc1nc(C)nc(N2CCN(C(=O)c3c(OC)ccc(Cl)c3)CC2)c1,405.16879,[M+H]+,60.0,val,CCCOc1cc(N2CCN(C(=O)c3cc(Cl)ccc3OC)CC2)nc(C)n1 +484185,CCCOc1nc(C)nc(N2CCN(C(=O)c3c(OC)ccc(Cl)c3)CC2)c1,405.16879,[M+H]+,20.0,val,CCCOc1cc(N2CCN(C(=O)c3cc(Cl)ccc3OC)CC2)nc(C)n1 +484186,CCCOc1nc(C)nc(N2CCN(C(=O)c3c(OC)ccc(Cl)c3)CC2)c1,405.16879,[M+H]+,45.0,val,CCCOc1cc(N2CCN(C(=O)c3cc(Cl)ccc3OC)CC2)nc(C)n1 +484187,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2ccccc2OC)n1,467.09838,[M-H]-,20.0,val,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2ccccc2OC)n1 +484188,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2ccccc2OC)n1,467.09838,[M-H]-,20.0,val,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2ccccc2OC)n1 +484189,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2ccccc2OC)n1,467.09838,[M-H]-,60.0,val,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2ccccc2OC)n1 +484190,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2ccccc2OC)n1,467.09838,[M-H]-,30.0,val,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2ccccc2OC)n1 +484191,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2ccccc2OC)n1,467.09838,[M-H]-,20.0,val,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2ccccc2OC)n1 +484192,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2ccccc2OC)n1,467.09838,[M-H]-,60.0,val,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2ccccc2OC)n1 +484193,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2ccccc2OC)n1,467.09838,[M-H]-,30.0,val,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2ccccc2OC)n1 +484194,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2ccccc2OC)n1,467.09838,[M-H]-,20.0,val,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2ccccc2OC)n1 +484195,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2cc(OC)ccc2)n1,467.09838,[M-H]-,20.0,val,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2cccc(OC)c2)n1 +484196,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2cc(OC)ccc2)n1,467.09838,[M-H]-,20.0,val,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2cccc(OC)c2)n1 +484197,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2cc(OC)ccc2)n1,467.09838,[M-H]-,60.0,val,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2cccc(OC)c2)n1 +484198,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2cc(OC)ccc2)n1,467.09838,[M-H]-,30.0,val,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2cccc(OC)c2)n1 +484199,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2cc(OC)ccc2)n1,467.09838,[M-H]-,20.0,val,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2cccc(OC)c2)n1 +484200,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2cc(OC)ccc2)n1,503.07506,[M+Cl]-,20.0,val,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2cccc(OC)c2)n1 +484201,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2cc(OC)ccc2)n1,503.07506,[M+Cl]-,20.0,val,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2cccc(OC)c2)n1 +484202,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2cc(OC)ccc2)n1,503.07506,[M+Cl]-,60.0,val,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2cccc(OC)c2)n1 +484203,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2cc(OC)ccc2)n1,503.07506,[M+Cl]-,15.0,val,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2cccc(OC)c2)n1 +484204,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2cc(OC)ccc2)n1,503.07506,[M+Cl]-,20.0,val,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2cccc(OC)c2)n1 +484205,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2cc(OC)ccc2)n1,513.10386,[M+FA]-,20.0,val,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2cccc(OC)c2)n1 +484206,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2cc(OC)ccc2)n1,513.10386,[M+FA]-,20.0,val,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2cccc(OC)c2)n1 +484207,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2cc(OC)ccc2)n1,513.10386,[M+FA]-,15.0,val,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2cccc(OC)c2)n1 +484208,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2cc(OC)ccc2)n1,513.10386,[M+FA]-,60.0,val,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2cccc(OC)c2)n1 +484209,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2cc(OC)ccc2)n1,513.10386,[M+FA]-,20.0,val,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2cccc(OC)c2)n1 +484210,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2ccccc2OC)n1,469.11294,[M+H]+,20.0,val,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2ccccc2OC)n1 +484211,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2ccccc2OC)n1,469.11294,[M+H]+,20.0,val,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2ccccc2OC)n1 +484212,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2ccccc2OC)n1,469.11294,[M+H]+,60.0,val,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2ccccc2OC)n1 +484213,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2ccccc2OC)n1,469.11294,[M+H]+,15.0,val,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2ccccc2OC)n1 +484214,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2ccccc2OC)n1,469.11294,[M+H]+,20.0,val,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2ccccc2OC)n1 +484215,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2cc(OC)ccc2)n1,469.11294,[M+H]+,20.0,val,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2cccc(OC)c2)n1 +484216,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2cc(OC)ccc2)n1,469.11294,[M+H]+,20.0,val,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2cccc(OC)c2)n1 +484217,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2cc(OC)ccc2)n1,469.11294,[M+H]+,60.0,val,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2cccc(OC)c2)n1 +484218,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2cc(OC)ccc2)n1,469.11294,[M+H]+,15.0,val,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2cccc(OC)c2)n1 +484219,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2cc(OC)ccc2)n1,469.11294,[M+H]+,20.0,val,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2cccc(OC)c2)n1 +484220,CN1CCN(C(CNC(=O)c2cc(C(F)(F)F)ccc2)c2cccn2C)CC1,439.19625,[M+FA]-,20.0,val,CN1CCN(C(CNC(=O)c2cccc(C(F)(F)F)c2)c2cccn2C)CC1 +484221,CN1CCN(C(CNC(=O)c2cc(C(F)(F)F)ccc2)c2cccn2C)CC1,439.19625,[M+FA]-,20.0,val,CN1CCN(C(CNC(=O)c2cccc(C(F)(F)F)c2)c2cccn2C)CC1 +484222,CN1CCN(C(CNC(=O)c2cc(C(F)(F)F)ccc2)c2cccn2C)CC1,439.19625,[M+FA]-,60.0,val,CN1CCN(C(CNC(=O)c2cccc(C(F)(F)F)c2)c2cccn2C)CC1 +484223,CN1CCN(C(CNC(=O)c2cc(C(F)(F)F)ccc2)c2cccn2C)CC1,439.19625,[M+FA]-,15.0,val,CN1CCN(C(CNC(=O)c2cccc(C(F)(F)F)c2)c2cccn2C)CC1 +484224,CN1CCN(C(CNC(=O)c2cc(C(F)(F)F)ccc2)c2cccn2C)CC1,439.19625,[M+FA]-,20.0,val,CN1CCN(C(CNC(=O)c2cccc(C(F)(F)F)c2)c2cccn2C)CC1 +484225,CN1CCN(C(CNC(=O)c2cc(C(F)(F)F)ccc2)c2cccn2C)CC1,395.20532,[M+H]+,20.0,val,CN1CCN(C(CNC(=O)c2cccc(C(F)(F)F)c2)c2cccn2C)CC1 +484226,CN1CCN(C(CNC(=O)c2cc(C(F)(F)F)ccc2)c2cccn2C)CC1,395.20532,[M+H]+,20.0,val,CN1CCN(C(CNC(=O)c2cccc(C(F)(F)F)c2)c2cccn2C)CC1 +484227,CN1CCN(C(CNC(=O)c2cc(C(F)(F)F)ccc2)c2cccn2C)CC1,395.20532,[M+H]+,60.0,val,CN1CCN(C(CNC(=O)c2cccc(C(F)(F)F)c2)c2cccn2C)CC1 +484228,CN1CCN(C(CNC(=O)c2cc(C(F)(F)F)ccc2)c2cccn2C)CC1,395.20532,[M+H]+,15.0,val,CN1CCN(C(CNC(=O)c2cccc(C(F)(F)F)c2)c2cccn2C)CC1 +484229,CN1CCN(C(CNC(=O)c2cc(C(F)(F)F)ccc2)c2cccn2C)CC1,395.20532,[M+H]+,20.0,val,CN1CCN(C(CNC(=O)c2cccc(C(F)(F)F)c2)c2cccn2C)CC1 +484230,CC(C)n1c(N2CC3CN(C(=O)CCC(F)(F)F)CC3C2)nc2ccccc21,395.20532,[M+H]+,20.0,val,CC(C)n1c(N2CC3CN(C(=O)CCC(F)(F)F)CC3C2)nc2ccccc21 +484231,CC(C)n1c(N2CC3CN(C(=O)CCC(F)(F)F)CC3C2)nc2ccccc21,395.20532,[M+H]+,20.0,val,CC(C)n1c(N2CC3CN(C(=O)CCC(F)(F)F)CC3C2)nc2ccccc21 +484232,CC(C)n1c(N2CC3CN(C(=O)CCC(F)(F)F)CC3C2)nc2ccccc21,395.20532,[M+H]+,45.0,val,CC(C)n1c(N2CC3CN(C(=O)CCC(F)(F)F)CC3C2)nc2ccccc21 +484233,CC(C)n1c(N2CC3CN(C(=O)CCC(F)(F)F)CC3C2)nc2ccccc21,395.20532,[M+H]+,60.0,val,CC(C)n1c(N2CC3CN(C(=O)CCC(F)(F)F)CC3C2)nc2ccccc21 +484234,CC(C)n1c(N2CC3CN(C(=O)CCC(F)(F)F)CC3C2)nc2ccccc21,395.20532,[M+H]+,20.0,val,CC(C)n1c(N2CC3CN(C(=O)CCC(F)(F)F)CC3C2)nc2ccccc21 +484235,CC(C)n1c(N2CC3CN(C(=O)CCC(F)(F)F)CC3C2)nc2ccccc21,395.20532,[M+H]+,20.0,val,CC(C)n1c(N2CC3CN(C(=O)CCC(F)(F)F)CC3C2)nc2ccccc21 +484236,CC(C)n1c(N2CC3CN(C(=O)CCC(F)(F)F)CC3C2)nc2ccccc21,395.20532,[M+H]+,60.0,val,CC(C)n1c(N2CC3CN(C(=O)CCC(F)(F)F)CC3C2)nc2ccccc21 +484237,CC(C)n1c(N2CC3CN(C(=O)CCC(F)(F)F)CC3C2)nc2ccccc21,395.20532,[M+H]+,45.0,val,CC(C)n1c(N2CC3CN(C(=O)CCC(F)(F)F)CC3C2)nc2ccccc21 +484238,NCC1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1,455.2013,[M+H]+,20.0,val,NCC1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1 +484239,NCC1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1,455.2013,[M+H]+,20.0,val,NCC1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1 +484240,NCC1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1,455.2013,[M+H]+,30.0,val,NCC1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1 +484241,NCC1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1,455.2013,[M+H]+,60.0,val,NCC1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1 +484242,NCC1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1,455.2013,[M+H]+,20.0,val,NCC1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1 +484243,NCC1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1,455.2013,[M+H]+,45.0,val,NCC1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1 +484244,NCC1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1,455.2013,[M+H]+,60.0,val,NCC1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1 +484245,NCC1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1,455.2013,[M+H]+,20.0,val,NCC1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1 +484246,O=C(COc1ccc(F)cc1)N1CCN(c2nc(CN3CCOCC3)cs2)CC1,421.17042,[M+H]+,20.0,val,O=C(COc1ccc(F)cc1)N1CCN(c2nc(CN3CCOCC3)cs2)CC1 +484247,O=C(COc1ccc(F)cc1)N1CCN(c2nc(CN3CCOCC3)cs2)CC1,421.17042,[M+H]+,20.0,val,O=C(COc1ccc(F)cc1)N1CCN(c2nc(CN3CCOCC3)cs2)CC1 +484248,O=C(COc1ccc(F)cc1)N1CCN(c2nc(CN3CCOCC3)cs2)CC1,421.17042,[M+H]+,60.0,val,O=C(COc1ccc(F)cc1)N1CCN(c2nc(CN3CCOCC3)cs2)CC1 +484249,O=C(COc1ccc(F)cc1)N1CCN(c2nc(CN3CCOCC3)cs2)CC1,421.17042,[M+H]+,30.0,val,O=C(COc1ccc(F)cc1)N1CCN(c2nc(CN3CCOCC3)cs2)CC1 +484250,O=C(COc1ccc(F)cc1)N1CCN(c2nc(CN3CCOCC3)cs2)CC1,421.17042,[M+H]+,20.0,val,O=C(COc1ccc(F)cc1)N1CCN(c2nc(CN3CCOCC3)cs2)CC1 +484251,O=C(COc1ccc(F)cc1)N1CCN(c2nc(CN3CCOCC3)cs2)CC1,421.17042,[M+H]+,60.0,val,O=C(COc1ccc(F)cc1)N1CCN(c2nc(CN3CCOCC3)cs2)CC1 +484252,O=C(COc1ccc(F)cc1)N1CCN(c2nc(CN3CCOCC3)cs2)CC1,421.17042,[M+H]+,30.0,val,O=C(COc1ccc(F)cc1)N1CCN(c2nc(CN3CCOCC3)cs2)CC1 +484253,O=C(COc1ccc(F)cc1)N1CCN(c2nc(CN3CCOCC3)cs2)CC1,421.17042,[M+H]+,20.0,val,O=C(COc1ccc(F)cc1)N1CCN(c2nc(CN3CCOCC3)cs2)CC1 +484254,Cc1c(C)c(Oc2ncc(NC(=O)NC3(C)CCOCC3)cc2)ccc1,354.18232,[M-H]-,20.0,val,Cc1cccc(Oc2ccc(NC(=O)NC3(C)CCOCC3)cn2)c1C +484255,Cc1c(C)c(Oc2ncc(NC(=O)NC3(C)CCOCC3)cc2)ccc1,354.18232,[M-H]-,20.0,val,Cc1cccc(Oc2ccc(NC(=O)NC3(C)CCOCC3)cn2)c1C +484256,Cc1c(C)c(Oc2ncc(NC(=O)NC3(C)CCOCC3)cc2)ccc1,354.18232,[M-H]-,60.0,val,Cc1cccc(Oc2ccc(NC(=O)NC3(C)CCOCC3)cn2)c1C +484257,Cc1c(C)c(Oc2ncc(NC(=O)NC3(C)CCOCC3)cc2)ccc1,354.18232,[M-H]-,30.0,val,Cc1cccc(Oc2ccc(NC(=O)NC3(C)CCOCC3)cn2)c1C +484258,Cc1c(C)c(Oc2ncc(NC(=O)NC3(C)CCOCC3)cc2)ccc1,354.18232,[M-H]-,20.0,val,Cc1cccc(Oc2ccc(NC(=O)NC3(C)CCOCC3)cn2)c1C +484259,Cc1c(C)c(Oc2ncc(NC(=O)NC3(C)CCOCC3)cc2)ccc1,390.15899,[M+Cl]-,20.0,val,Cc1cccc(Oc2ccc(NC(=O)NC3(C)CCOCC3)cn2)c1C +484260,Cc1c(C)c(Oc2ncc(NC(=O)NC3(C)CCOCC3)cc2)ccc1,390.15899,[M+Cl]-,20.0,val,Cc1cccc(Oc2ccc(NC(=O)NC3(C)CCOCC3)cn2)c1C +484261,Cc1c(C)c(Oc2ncc(NC(=O)NC3(C)CCOCC3)cc2)ccc1,390.15899,[M+Cl]-,60.0,val,Cc1cccc(Oc2ccc(NC(=O)NC3(C)CCOCC3)cn2)c1C +484262,Cc1c(C)c(Oc2ncc(NC(=O)NC3(C)CCOCC3)cc2)ccc1,390.15899,[M+Cl]-,30.0,val,Cc1cccc(Oc2ccc(NC(=O)NC3(C)CCOCC3)cn2)c1C +484263,Cc1c(C)c(Oc2ncc(NC(=O)NC3(C)CCOCC3)cc2)ccc1,390.15899,[M+Cl]-,20.0,val,Cc1cccc(Oc2ccc(NC(=O)NC3(C)CCOCC3)cn2)c1C +484264,Cc1c(C)c(Oc2ncc(NC(=O)NC3(C)CCOCC3)cc2)ccc1,400.18779,[M+FA]-,20.0,val,Cc1cccc(Oc2ccc(NC(=O)NC3(C)CCOCC3)cn2)c1C +484265,Cc1c(C)c(Oc2ncc(NC(=O)NC3(C)CCOCC3)cc2)ccc1,400.18779,[M+FA]-,20.0,val,Cc1cccc(Oc2ccc(NC(=O)NC3(C)CCOCC3)cn2)c1C +484266,Cc1c(C)c(Oc2ncc(NC(=O)NC3(C)CCOCC3)cc2)ccc1,400.18779,[M+FA]-,60.0,val,Cc1cccc(Oc2ccc(NC(=O)NC3(C)CCOCC3)cn2)c1C +484267,Cc1c(C)c(Oc2ncc(NC(=O)NC3(C)CCOCC3)cc2)ccc1,400.18779,[M+FA]-,15.0,val,Cc1cccc(Oc2ccc(NC(=O)NC3(C)CCOCC3)cn2)c1C +484268,Cc1c(C)c(Oc2ncc(NC(=O)NC3(C)CCOCC3)cc2)ccc1,400.18779,[M+FA]-,20.0,val,Cc1cccc(Oc2ccc(NC(=O)NC3(C)CCOCC3)cn2)c1C +484269,Cc1c(C)c(Oc2ncc(NC(=O)NC3(C)CCOCC3)cc2)ccc1,400.18779,[M+FA]-,60.0,val,Cc1cccc(Oc2ccc(NC(=O)NC3(C)CCOCC3)cn2)c1C +484270,Cc1c(C)c(Oc2ncc(NC(=O)NC3(C)CCOCC3)cc2)ccc1,400.18779,[M+FA]-,15.0,val,Cc1cccc(Oc2ccc(NC(=O)NC3(C)CCOCC3)cn2)c1C +484271,Cc1c(C)c(Oc2ncc(NC(=O)NC3(C)CCOCC3)cc2)ccc1,400.18779,[M+FA]-,20.0,val,Cc1cccc(Oc2ccc(NC(=O)NC3(C)CCOCC3)cn2)c1C +484272,CC1(C(=O)NC2CC(=O)N(C3CC3c3ccccc3)C2)CCC(=O)NC1,354.18232,[M-H]-,20.0,val,CC1(C(=O)NC2CC(=O)N(C3CC3c3ccccc3)C2)CCC(=O)NC1 +484273,CC1(C(=O)NC2CC(=O)N(C3CC3c3ccccc3)C2)CCC(=O)NC1,354.18232,[M-H]-,20.0,val,CC1(C(=O)NC2CC(=O)N(C3CC3c3ccccc3)C2)CCC(=O)NC1 +484274,CC1(C(=O)NC2CC(=O)N(C3CC3c3ccccc3)C2)CCC(=O)NC1,354.18232,[M-H]-,60.0,val,CC1(C(=O)NC2CC(=O)N(C3CC3c3ccccc3)C2)CCC(=O)NC1 +484275,CC1(C(=O)NC2CC(=O)N(C3CC3c3ccccc3)C2)CCC(=O)NC1,354.18232,[M-H]-,20.0,val,CC1(C(=O)NC2CC(=O)N(C3CC3c3ccccc3)C2)CCC(=O)NC1 +484276,CC1(C(=O)NC2CC(=O)N(C3CC3c3ccccc3)C2)CCC(=O)NC1,354.18232,[M-H]-,45.0,val,CC1(C(=O)NC2CC(=O)N(C3CC3c3ccccc3)C2)CCC(=O)NC1 +484277,CC1(C(=O)NC2CC(=O)N(C3CC3c3ccccc3)C2)CCC(=O)NC1,354.18232,[M-H]-,60.0,val,CC1(C(=O)NC2CC(=O)N(C3CC3c3ccccc3)C2)CCC(=O)NC1 +484278,CC1(C(=O)NC2CC(=O)N(C3CC3c3ccccc3)C2)CCC(=O)NC1,354.18232,[M-H]-,20.0,val,CC1(C(=O)NC2CC(=O)N(C3CC3c3ccccc3)C2)CCC(=O)NC1 +484279,CC1(C(=O)NC2CC(=O)N(C3CC3c3ccccc3)C2)CCC(=O)NC1,354.18232,[M-H]-,45.0,val,CC1(C(=O)NC2CC(=O)N(C3CC3c3ccccc3)C2)CCC(=O)NC1 +484280,CC1(C(=O)NC2CC(=O)N(C3CC3c3ccccc3)C2)CCC(=O)NC1,390.15899,[M+Cl]-,20.0,val,CC1(C(=O)NC2CC(=O)N(C3CC3c3ccccc3)C2)CCC(=O)NC1 +484281,CC1(C(=O)NC2CC(=O)N(C3CC3c3ccccc3)C2)CCC(=O)NC1,390.15899,[M+Cl]-,20.0,val,CC1(C(=O)NC2CC(=O)N(C3CC3c3ccccc3)C2)CCC(=O)NC1 +484282,CC1(C(=O)NC2CC(=O)N(C3CC3c3ccccc3)C2)CCC(=O)NC1,390.15899,[M+Cl]-,60.0,val,CC1(C(=O)NC2CC(=O)N(C3CC3c3ccccc3)C2)CCC(=O)NC1 +484283,CC1(C(=O)NC2CC(=O)N(C3CC3c3ccccc3)C2)CCC(=O)NC1,390.15899,[M+Cl]-,30.0,val,CC1(C(=O)NC2CC(=O)N(C3CC3c3ccccc3)C2)CCC(=O)NC1 +484284,CC1(C(=O)NC2CC(=O)N(C3CC3c3ccccc3)C2)CCC(=O)NC1,390.15899,[M+Cl]-,20.0,val,CC1(C(=O)NC2CC(=O)N(C3CC3c3ccccc3)C2)CCC(=O)NC1 +484285,CC1(C(=O)NC2CC(=O)N(C3CC3c3ccccc3)C2)CCC(=O)NC1,400.18779,[M+FA]-,20.0,val,CC1(C(=O)NC2CC(=O)N(C3CC3c3ccccc3)C2)CCC(=O)NC1 +484286,CC1(C(=O)NC2CC(=O)N(C3CC3c3ccccc3)C2)CCC(=O)NC1,400.18779,[M+FA]-,20.0,val,CC1(C(=O)NC2CC(=O)N(C3CC3c3ccccc3)C2)CCC(=O)NC1 +484287,CC1(C(=O)NC2CC(=O)N(C3CC3c3ccccc3)C2)CCC(=O)NC1,400.18779,[M+FA]-,60.0,val,CC1(C(=O)NC2CC(=O)N(C3CC3c3ccccc3)C2)CCC(=O)NC1 +484288,CC1(C(=O)NC2CC(=O)N(C3CC3c3ccccc3)C2)CCC(=O)NC1,400.18779,[M+FA]-,15.0,val,CC1(C(=O)NC2CC(=O)N(C3CC3c3ccccc3)C2)CCC(=O)NC1 +484289,CC1(C(=O)NC2CC(=O)N(C3CC3c3ccccc3)C2)CCC(=O)NC1,400.18779,[M+FA]-,20.0,val,CC1(C(=O)NC2CC(=O)N(C3CC3c3ccccc3)C2)CCC(=O)NC1 +484290,CO[C@@H]1C[C@@H](COc2cnccc2)N(CC(=O)NCc2ccccc2)C1,356.19687,[M+H]+,20.0,val,CO[C@@H]1C[C@@H](COc2cccnc2)N(CC(=O)NCc2ccccc2)C1 +484291,CO[C@@H]1C[C@@H](COc2cnccc2)N(CC(=O)NCc2ccccc2)C1,356.19687,[M+H]+,20.0,val,CO[C@@H]1C[C@@H](COc2cccnc2)N(CC(=O)NCc2ccccc2)C1 +484292,CO[C@@H]1C[C@@H](COc2cnccc2)N(CC(=O)NCc2ccccc2)C1,356.19687,[M+H]+,60.0,val,CO[C@@H]1C[C@@H](COc2cccnc2)N(CC(=O)NCc2ccccc2)C1 +484293,CO[C@@H]1C[C@@H](COc2cnccc2)N(CC(=O)NCc2ccccc2)C1,356.19687,[M+H]+,30.0,val,CO[C@@H]1C[C@@H](COc2cccnc2)N(CC(=O)NCc2ccccc2)C1 +484294,CO[C@@H]1C[C@@H](COc2cnccc2)N(CC(=O)NCc2ccccc2)C1,356.19687,[M+H]+,20.0,val,CO[C@@H]1C[C@@H](COc2cccnc2)N(CC(=O)NCc2ccccc2)C1 +484295,CO[C@@H]1C[C@@H](COc2cnccc2)N(CC(=O)NCc2ccccc2)C1,356.19687,[M+H]+,60.0,val,CO[C@@H]1C[C@@H](COc2cccnc2)N(CC(=O)NCc2ccccc2)C1 +484296,CO[C@@H]1C[C@@H](COc2cnccc2)N(CC(=O)NCc2ccccc2)C1,356.19687,[M+H]+,30.0,val,CO[C@@H]1C[C@@H](COc2cccnc2)N(CC(=O)NCc2ccccc2)C1 +484297,CO[C@@H]1C[C@@H](COc2cnccc2)N(CC(=O)NCc2ccccc2)C1,356.19687,[M+H]+,20.0,val,CO[C@@H]1C[C@@H](COc2cccnc2)N(CC(=O)NCc2ccccc2)C1 +484298,O=C1c2ccccc2C(=O)N1CCN1CCCC(N2CCCCC2=O)C1,356.19687,[M+H]+,20.0,val,O=C1c2ccccc2C(=O)N1CCN1CCCC(N2CCCCC2=O)C1 +484299,O=C1c2ccccc2C(=O)N1CCN1CCCC(N2CCCCC2=O)C1,356.19687,[M+H]+,20.0,val,O=C1c2ccccc2C(=O)N1CCN1CCCC(N2CCCCC2=O)C1 +484300,O=C1c2ccccc2C(=O)N1CCN1CCCC(N2CCCCC2=O)C1,356.19687,[M+H]+,60.0,val,O=C1c2ccccc2C(=O)N1CCN1CCCC(N2CCCCC2=O)C1 +484301,O=C1c2ccccc2C(=O)N1CCN1CCCC(N2CCCCC2=O)C1,356.19687,[M+H]+,20.0,val,O=C1c2ccccc2C(=O)N1CCN1CCCC(N2CCCCC2=O)C1 +484302,O=C1c2ccccc2C(=O)N1CCN1CCCC(N2CCCCC2=O)C1,356.19687,[M+H]+,45.0,val,O=C1c2ccccc2C(=O)N1CCN1CCCC(N2CCCCC2=O)C1 +484303,O=C1c2ccccc2C(=O)N1CCN1CCCC(N2CCCCC2=O)C1,356.19687,[M+H]+,60.0,val,O=C1c2ccccc2C(=O)N1CCN1CCCC(N2CCCCC2=O)C1 +484304,O=C1c2ccccc2C(=O)N1CCN1CCCC(N2CCCCC2=O)C1,356.19687,[M+H]+,20.0,val,O=C1c2ccccc2C(=O)N1CCN1CCCC(N2CCCCC2=O)C1 +484305,O=C1c2ccccc2C(=O)N1CCN1CCCC(N2CCCCC2=O)C1,356.19687,[M+H]+,45.0,val,O=C1c2ccccc2C(=O)N1CCN1CCCC(N2CCCCC2=O)C1 +484306,COCC1(CNC(=O)c2c(N(C)C)ccnc2)OCCc2ccccc21,356.19687,[M+H]+,20.0,val,COCC1(CNC(=O)c2cnccc2N(C)C)OCCc2ccccc21 +484307,COCC1(CNC(=O)c2c(N(C)C)ccnc2)OCCc2ccccc21,356.19687,[M+H]+,20.0,val,COCC1(CNC(=O)c2cnccc2N(C)C)OCCc2ccccc21 +484308,COCC1(CNC(=O)c2c(N(C)C)ccnc2)OCCc2ccccc21,356.19687,[M+H]+,60.0,val,COCC1(CNC(=O)c2cnccc2N(C)C)OCCc2ccccc21 +484309,COCC1(CNC(=O)c2c(N(C)C)ccnc2)OCCc2ccccc21,356.19687,[M+H]+,20.0,val,COCC1(CNC(=O)c2cnccc2N(C)C)OCCc2ccccc21 +484310,COCC1(CNC(=O)c2c(N(C)C)ccnc2)OCCc2ccccc21,356.19687,[M+H]+,45.0,val,COCC1(CNC(=O)c2cnccc2N(C)C)OCCc2ccccc21 +484311,COCC1(CNC(=O)c2c(N(C)C)ccnc2)OCCc2ccccc21,356.19687,[M+H]+,60.0,val,COCC1(CNC(=O)c2cnccc2N(C)C)OCCc2ccccc21 +484312,COCC1(CNC(=O)c2c(N(C)C)ccnc2)OCCc2ccccc21,356.19687,[M+H]+,20.0,val,COCC1(CNC(=O)c2cnccc2N(C)C)OCCc2ccccc21 +484313,COCC1(CNC(=O)c2c(N(C)C)ccnc2)OCCc2ccccc21,356.19687,[M+H]+,45.0,val,COCC1(CNC(=O)c2cnccc2N(C)C)OCCc2ccccc21 +484314,Cc1c(C)c(Oc2ncc(NC(=O)NC3(C)CCOCC3)cc2)ccc1,356.19687,[M+H]+,20.0,val,Cc1cccc(Oc2ccc(NC(=O)NC3(C)CCOCC3)cn2)c1C +484315,Cc1c(C)c(Oc2ncc(NC(=O)NC3(C)CCOCC3)cc2)ccc1,356.19687,[M+H]+,20.0,val,Cc1cccc(Oc2ccc(NC(=O)NC3(C)CCOCC3)cn2)c1C +484316,Cc1c(C)c(Oc2ncc(NC(=O)NC3(C)CCOCC3)cc2)ccc1,356.19687,[M+H]+,30.0,val,Cc1cccc(Oc2ccc(NC(=O)NC3(C)CCOCC3)cn2)c1C +484317,Cc1c(C)c(Oc2ncc(NC(=O)NC3(C)CCOCC3)cc2)ccc1,356.19687,[M+H]+,60.0,val,Cc1cccc(Oc2ccc(NC(=O)NC3(C)CCOCC3)cn2)c1C +484318,Cc1c(C)c(Oc2ncc(NC(=O)NC3(C)CCOCC3)cc2)ccc1,356.19687,[M+H]+,15.0,val,Cc1cccc(Oc2ccc(NC(=O)NC3(C)CCOCC3)cn2)c1C +484319,Cc1c(C)c(Oc2ncc(NC(=O)NC3(C)CCOCC3)cc2)ccc1,356.19687,[M+H]+,20.0,val,Cc1cccc(Oc2ccc(NC(=O)NC3(C)CCOCC3)cn2)c1C +484320,Cc1c(C)c(Oc2ncc(NC(=O)NC3(C)CCOCC3)cc2)ccc1,356.19687,[M+H]+,60.0,val,Cc1cccc(Oc2ccc(NC(=O)NC3(C)CCOCC3)cn2)c1C +484321,Cc1c(C)c(Oc2ncc(NC(=O)NC3(C)CCOCC3)cc2)ccc1,356.19687,[M+H]+,20.0,val,Cc1cccc(Oc2ccc(NC(=O)NC3(C)CCOCC3)cn2)c1C +484322,CCn1nc(C(=O)N2CCOc3ccccc3C2)c2c1[C@H](C)O[C@H](C)C2,356.19687,[M+H]+,20.0,val,CCn1nc(C(=O)N2CCOc3ccccc3C2)c2c1[C@H](C)O[C@H](C)C2 +484323,CCn1nc(C(=O)N2CCOc3ccccc3C2)c2c1[C@H](C)O[C@H](C)C2,356.19687,[M+H]+,20.0,val,CCn1nc(C(=O)N2CCOc3ccccc3C2)c2c1[C@H](C)O[C@H](C)C2 +484324,CCn1nc(C(=O)N2CCOc3ccccc3C2)c2c1[C@H](C)O[C@H](C)C2,356.19687,[M+H]+,60.0,val,CCn1nc(C(=O)N2CCOc3ccccc3C2)c2c1[C@H](C)O[C@H](C)C2 +484325,CCn1nc(C(=O)N2CCOc3ccccc3C2)c2c1[C@H](C)O[C@H](C)C2,356.19687,[M+H]+,30.0,val,CCn1nc(C(=O)N2CCOc3ccccc3C2)c2c1[C@H](C)O[C@H](C)C2 +484326,CCn1nc(C(=O)N2CCOc3ccccc3C2)c2c1[C@H](C)O[C@H](C)C2,356.19687,[M+H]+,20.0,val,CCn1nc(C(=O)N2CCOc3ccccc3C2)c2c1[C@H](C)O[C@H](C)C2 +484327,CCn1nc(C(=O)N2CCOc3ccccc3C2)c2c1[C@H](C)O[C@H](C)C2,356.19687,[M+H]+,60.0,val,CCn1nc(C(=O)N2CCOc3ccccc3C2)c2c1[C@H](C)O[C@H](C)C2 +484328,CCn1nc(C(=O)N2CCOc3ccccc3C2)c2c1[C@H](C)O[C@H](C)C2,356.19687,[M+H]+,30.0,val,CCn1nc(C(=O)N2CCOc3ccccc3C2)c2c1[C@H](C)O[C@H](C)C2 +484329,CCn1nc(C(=O)N2CCOc3ccccc3C2)c2c1[C@H](C)O[C@H](C)C2,356.19687,[M+H]+,20.0,val,CCn1nc(C(=O)N2CCOc3ccccc3C2)c2c1[C@H](C)O[C@H](C)C2 +484330,Cc1c(-n2cccn2)ccc(C(=O)N2CCOC3(CCOCC3)CC2)c1,356.19687,[M+H]+,20.0,val,Cc1cc(C(=O)N2CCOC3(CCOCC3)CC2)ccc1-n1cccn1 +484331,Cc1c(-n2cccn2)ccc(C(=O)N2CCOC3(CCOCC3)CC2)c1,356.19687,[M+H]+,20.0,val,Cc1cc(C(=O)N2CCOC3(CCOCC3)CC2)ccc1-n1cccn1 +484332,Cc1c(-n2cccn2)ccc(C(=O)N2CCOC3(CCOCC3)CC2)c1,356.19687,[M+H]+,60.0,val,Cc1cc(C(=O)N2CCOC3(CCOCC3)CC2)ccc1-n1cccn1 +484333,Cc1c(-n2cccn2)ccc(C(=O)N2CCOC3(CCOCC3)CC2)c1,356.19687,[M+H]+,30.0,val,Cc1cc(C(=O)N2CCOC3(CCOCC3)CC2)ccc1-n1cccn1 +484334,Cc1c(-n2cccn2)ccc(C(=O)N2CCOC3(CCOCC3)CC2)c1,356.19687,[M+H]+,20.0,val,Cc1cc(C(=O)N2CCOC3(CCOCC3)CC2)ccc1-n1cccn1 +484335,Cc1c(-n2cccn2)ccc(C(=O)N2CCOC3(CCOCC3)CC2)c1,356.19687,[M+H]+,60.0,val,Cc1cc(C(=O)N2CCOC3(CCOCC3)CC2)ccc1-n1cccn1 +484336,Cc1c(-n2cccn2)ccc(C(=O)N2CCOC3(CCOCC3)CC2)c1,356.19687,[M+H]+,30.0,val,Cc1cc(C(=O)N2CCOC3(CCOCC3)CC2)ccc1-n1cccn1 +484337,Cc1c(-n2cccn2)ccc(C(=O)N2CCOC3(CCOCC3)CC2)c1,356.19687,[M+H]+,20.0,val,Cc1cc(C(=O)N2CCOC3(CCOCC3)CC2)ccc1-n1cccn1 +484338,COc1c(OC)cc(NC(=O)CN2CCC(c3ccccn3)CC2)cc1,356.19687,[M+H]+,20.0,val,COc1ccc(NC(=O)CN2CCC(c3ccccn3)CC2)cc1OC +484339,COc1c(OC)cc(NC(=O)CN2CCC(c3ccccn3)CC2)cc1,356.19687,[M+H]+,20.0,val,COc1ccc(NC(=O)CN2CCC(c3ccccn3)CC2)cc1OC +484340,COc1c(OC)cc(NC(=O)CN2CCC(c3ccccn3)CC2)cc1,356.19687,[M+H]+,30.0,val,COc1ccc(NC(=O)CN2CCC(c3ccccn3)CC2)cc1OC +484341,COc1c(OC)cc(NC(=O)CN2CCC(c3ccccn3)CC2)cc1,356.19687,[M+H]+,60.0,val,COc1ccc(NC(=O)CN2CCC(c3ccccn3)CC2)cc1OC +484342,COc1c(OC)cc(NC(=O)CN2CCC(c3ccccn3)CC2)cc1,356.19687,[M+H]+,20.0,val,COc1ccc(NC(=O)CN2CCC(c3ccccn3)CC2)cc1OC +484343,COc1c(OC)cc(NC(=O)CN2CCC(c3ccccn3)CC2)cc1,356.19687,[M+H]+,45.0,val,COc1ccc(NC(=O)CN2CCC(c3ccccn3)CC2)cc1OC +484344,COc1c(OC)cc(NC(=O)CN2CCC(c3ccccn3)CC2)cc1,356.19687,[M+H]+,60.0,val,COc1ccc(NC(=O)CN2CCC(c3ccccn3)CC2)cc1OC +484345,COc1c(OC)cc(NC(=O)CN2CCC(c3ccccn3)CC2)cc1,356.19687,[M+H]+,20.0,val,COc1ccc(NC(=O)CN2CCC(c3ccccn3)CC2)cc1OC +484346,O=C(C1CCCCN1Cc1cc(-c2ccccc2)no1)N1CCOCC1,356.19687,[M+H]+,20.0,val,O=C(C1CCCCN1Cc1cc(-c2ccccc2)no1)N1CCOCC1 +484347,O=C(C1CCCCN1Cc1cc(-c2ccccc2)no1)N1CCOCC1,356.19687,[M+H]+,20.0,val,O=C(C1CCCCN1Cc1cc(-c2ccccc2)no1)N1CCOCC1 +484348,O=C(C1CCCCN1Cc1cc(-c2ccccc2)no1)N1CCOCC1,356.19687,[M+H]+,60.0,val,O=C(C1CCCCN1Cc1cc(-c2ccccc2)no1)N1CCOCC1 +484349,O=C(C1CCCCN1Cc1cc(-c2ccccc2)no1)N1CCOCC1,356.19687,[M+H]+,30.0,val,O=C(C1CCCCN1Cc1cc(-c2ccccc2)no1)N1CCOCC1 +484350,O=C(C1CCCCN1Cc1cc(-c2ccccc2)no1)N1CCOCC1,356.19687,[M+H]+,20.0,val,O=C(C1CCCCN1Cc1cc(-c2ccccc2)no1)N1CCOCC1 +484351,O=C(C1CCCCN1Cc1cc(-c2ccccc2)no1)N1CCOCC1,356.19687,[M+H]+,60.0,val,O=C(C1CCCCN1Cc1cc(-c2ccccc2)no1)N1CCOCC1 +484352,O=C(C1CCCCN1Cc1cc(-c2ccccc2)no1)N1CCOCC1,356.19687,[M+H]+,30.0,val,O=C(C1CCCCN1Cc1cc(-c2ccccc2)no1)N1CCOCC1 +484353,O=C(C1CCCCN1Cc1cc(-c2ccccc2)no1)N1CCOCC1,356.19687,[M+H]+,20.0,val,O=C(C1CCCCN1Cc1cc(-c2ccccc2)no1)N1CCOCC1 +484354,COc1cc(OC)c(C2CCCN2C(=O)c2cnc3CCCCn23)cc1,356.19687,[M+H]+,20.0,val,COc1ccc(C2CCCN2C(=O)c2cnc3n2CCCC3)c(OC)c1 +484355,COc1cc(OC)c(C2CCCN2C(=O)c2cnc3CCCCn23)cc1,356.19687,[M+H]+,20.0,val,COc1ccc(C2CCCN2C(=O)c2cnc3n2CCCC3)c(OC)c1 +484356,COc1cc(OC)c(C2CCCN2C(=O)c2cnc3CCCCn23)cc1,356.19687,[M+H]+,60.0,val,COc1ccc(C2CCCN2C(=O)c2cnc3n2CCCC3)c(OC)c1 +484357,COc1cc(OC)c(C2CCCN2C(=O)c2cnc3CCCCn23)cc1,356.19687,[M+H]+,20.0,val,COc1ccc(C2CCCN2C(=O)c2cnc3n2CCCC3)c(OC)c1 +484358,COc1cc(OC)c(C2CCCN2C(=O)c2cnc3CCCCn23)cc1,356.19687,[M+H]+,45.0,val,COc1ccc(C2CCCN2C(=O)c2cnc3n2CCCC3)c(OC)c1 +484359,COc1cc(OC)c(C2CCCN2C(=O)c2cnc3CCCCn23)cc1,356.19687,[M+H]+,60.0,val,COc1ccc(C2CCCN2C(=O)c2cnc3n2CCCC3)c(OC)c1 +484360,COc1cc(OC)c(C2CCCN2C(=O)c2cnc3CCCCn23)cc1,356.19687,[M+H]+,20.0,val,COc1ccc(C2CCCN2C(=O)c2cnc3n2CCCC3)c(OC)c1 +484361,CC1(C(=O)NC2CC(=O)N(C3CC3c3ccccc3)C2)CCC(=O)NC1,356.19687,[M+H]+,20.0,val,CC1(C(=O)NC2CC(=O)N(C3CC3c3ccccc3)C2)CCC(=O)NC1 +484362,CC1(C(=O)NC2CC(=O)N(C3CC3c3ccccc3)C2)CCC(=O)NC1,356.19687,[M+H]+,20.0,val,CC1(C(=O)NC2CC(=O)N(C3CC3c3ccccc3)C2)CCC(=O)NC1 +484363,CC1(C(=O)NC2CC(=O)N(C3CC3c3ccccc3)C2)CCC(=O)NC1,356.19687,[M+H]+,60.0,val,CC1(C(=O)NC2CC(=O)N(C3CC3c3ccccc3)C2)CCC(=O)NC1 +484364,CC1(C(=O)NC2CC(=O)N(C3CC3c3ccccc3)C2)CCC(=O)NC1,356.19687,[M+H]+,30.0,val,CC1(C(=O)NC2CC(=O)N(C3CC3c3ccccc3)C2)CCC(=O)NC1 +484365,CC1(C(=O)NC2CC(=O)N(C3CC3c3ccccc3)C2)CCC(=O)NC1,356.19687,[M+H]+,20.0,val,CC1(C(=O)NC2CC(=O)N(C3CC3c3ccccc3)C2)CCC(=O)NC1 +484366,CC1(C(=O)NC2CC(=O)N(C3CC3c3ccccc3)C2)CCC(=O)NC1,356.19687,[M+H]+,60.0,val,CC1(C(=O)NC2CC(=O)N(C3CC3c3ccccc3)C2)CCC(=O)NC1 +484367,CC1(C(=O)NC2CC(=O)N(C3CC3c3ccccc3)C2)CCC(=O)NC1,356.19687,[M+H]+,30.0,val,CC1(C(=O)NC2CC(=O)N(C3CC3c3ccccc3)C2)CCC(=O)NC1 +484368,CC1(C(=O)NC2CC(=O)N(C3CC3c3ccccc3)C2)CCC(=O)NC1,356.19687,[M+H]+,20.0,val,CC1(C(=O)NC2CC(=O)N(C3CC3c3ccccc3)C2)CCC(=O)NC1 +484369,COc1cc2nc(N3CCOC(C(=O)N4CCCC4)C3)cc(C)c2cc1,356.19687,[M+H]+,20.0,val,COc1ccc2c(C)cc(N3CCOC(C(=O)N4CCCC4)C3)nc2c1 +484370,COc1cc2nc(N3CCOC(C(=O)N4CCCC4)C3)cc(C)c2cc1,356.19687,[M+H]+,20.0,val,COc1ccc2c(C)cc(N3CCOC(C(=O)N4CCCC4)C3)nc2c1 +484371,COc1cc2nc(N3CCOC(C(=O)N4CCCC4)C3)cc(C)c2cc1,356.19687,[M+H]+,60.0,val,COc1ccc2c(C)cc(N3CCOC(C(=O)N4CCCC4)C3)nc2c1 +484372,COc1cc2nc(N3CCOC(C(=O)N4CCCC4)C3)cc(C)c2cc1,356.19687,[M+H]+,20.0,val,COc1ccc2c(C)cc(N3CCOC(C(=O)N4CCCC4)C3)nc2c1 +484373,COc1cc2nc(N3CCOC(C(=O)N4CCCC4)C3)cc(C)c2cc1,356.19687,[M+H]+,45.0,val,COc1ccc2c(C)cc(N3CCOC(C(=O)N4CCCC4)C3)nc2c1 +484374,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)C2CCCCC2)no1,354.18232,[M-H]-,20.0,val,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)C2CCCCC2)no1 +484375,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)C2CCCCC2)no1,354.18232,[M-H]-,20.0,val,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)C2CCCCC2)no1 +484376,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)C2CCCCC2)no1,354.18232,[M-H]-,60.0,val,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)C2CCCCC2)no1 +484377,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)C2CCCCC2)no1,354.18232,[M-H]-,15.0,val,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)C2CCCCC2)no1 +484378,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)C2CCCCC2)no1,354.18232,[M-H]-,20.0,val,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)C2CCCCC2)no1 +484379,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)C2CCCCC2)no1,354.18232,[M-H]-,60.0,val,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)C2CCCCC2)no1 +484380,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)C2CCCCC2)no1,354.18232,[M-H]-,15.0,val,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)C2CCCCC2)no1 +484381,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)C2CCCCC2)no1,354.18232,[M-H]-,20.0,val,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)C2CCCCC2)no1 +484382,O=C(Cn1nc2CCCCCc2cc1=O)N[C@H](CO)Cc1ccccc1,338.18631,[M+H-H2O]+,20.0,val,O=C(Cn1nc2c(cc1=O)CCCCC2)N[C@H](CO)Cc1ccccc1 +484383,O=C(Cn1nc2CCCCCc2cc1=O)N[C@H](CO)Cc1ccccc1,338.18631,[M+H-H2O]+,60.0,val,O=C(Cn1nc2c(cc1=O)CCCCC2)N[C@H](CO)Cc1ccccc1 +484384,O=C(Cn1nc2CCCCCc2cc1=O)N[C@H](CO)Cc1ccccc1,338.18631,[M+H-H2O]+,20.0,val,O=C(Cn1nc2c(cc1=O)CCCCC2)N[C@H](CO)Cc1ccccc1 +484385,O=C(Cn1nc2CCCCCc2cc1=O)N[C@H](CO)Cc1ccccc1,338.18631,[M+H-H2O]+,20.0,val,O=C(Cn1nc2c(cc1=O)CCCCC2)N[C@H](CO)Cc1ccccc1 +484386,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)C2CCCCC2)no1,356.19687,[M+H]+,20.0,val,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)C2CCCCC2)no1 +484387,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)C2CCCCC2)no1,356.19687,[M+H]+,20.0,val,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)C2CCCCC2)no1 +484388,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)C2CCCCC2)no1,356.19687,[M+H]+,60.0,val,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)C2CCCCC2)no1 +484389,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)C2CCCCC2)no1,356.19687,[M+H]+,15.0,val,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)C2CCCCC2)no1 +484390,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)C2CCCCC2)no1,356.19687,[M+H]+,20.0,val,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)C2CCCCC2)no1 +484391,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)C2CCCCC2)no1,356.19687,[M+H]+,60.0,val,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)C2CCCCC2)no1 +484392,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)C2CCCCC2)no1,356.19687,[M+H]+,15.0,val,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)C2CCCCC2)no1 +484393,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)C2CCCCC2)no1,356.19687,[M+H]+,20.0,val,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)C2CCCCC2)no1 +484394,CC(C)(C)n1nc(C2CCC(=O)C2)cc1NC(=O)OCc1ccccc1,354.18232,[M-H]-,20.0,val,CC(C)(C)n1nc(C2CCC(=O)C2)cc1NC(=O)OCc1ccccc1 +484395,CC(C)(C)n1nc(C2CCC(=O)C2)cc1NC(=O)OCc1ccccc1,354.18232,[M-H]-,20.0,val,CC(C)(C)n1nc(C2CCC(=O)C2)cc1NC(=O)OCc1ccccc1 +484396,CC(C)(C)n1nc(C2CCC(=O)C2)cc1NC(=O)OCc1ccccc1,354.18232,[M-H]-,60.0,val,CC(C)(C)n1nc(C2CCC(=O)C2)cc1NC(=O)OCc1ccccc1 +484397,CC(C)(C)n1nc(C2CCC(=O)C2)cc1NC(=O)OCc1ccccc1,354.18232,[M-H]-,30.0,val,CC(C)(C)n1nc(C2CCC(=O)C2)cc1NC(=O)OCc1ccccc1 +484398,CC(C)(C)n1nc(C2CCC(=O)C2)cc1NC(=O)OCc1ccccc1,354.18232,[M-H]-,20.0,val,CC(C)(C)n1nc(C2CCC(=O)C2)cc1NC(=O)OCc1ccccc1 +484399,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCCC1=CCCCC1,354.18232,[M-H]-,20.0,val,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCCC1=CCCCC1 +484400,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCCC1=CCCCC1,354.18232,[M-H]-,20.0,val,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCCC1=CCCCC1 +484401,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCCC1=CCCCC1,354.18232,[M-H]-,60.0,val,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCCC1=CCCCC1 +484402,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCCC1=CCCCC1,354.18232,[M-H]-,20.0,val,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCCC1=CCCCC1 +484403,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCCC1=CCCCC1,354.18232,[M-H]-,60.0,val,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCCC1=CCCCC1 +484404,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCCC1=CCCCC1,354.18232,[M-H]-,20.0,val,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCCC1=CCCCC1 +484405,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCCC1=CCCCC1,356.19687,[M+H]+,20.0,val,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCCC1=CCCCC1 +484406,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCCC1=CCCCC1,356.19687,[M+H]+,20.0,val,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCCC1=CCCCC1 +484407,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCCC1=CCCCC1,356.19687,[M+H]+,60.0,val,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCCC1=CCCCC1 +484408,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCCC1=CCCCC1,356.19687,[M+H]+,30.0,val,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCCC1=CCCCC1 +484409,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCCC1=CCCCC1,356.19687,[M+H]+,20.0,val,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCCC1=CCCCC1 +484410,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCCC1=CCCCC1,356.19687,[M+H]+,60.0,val,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCCC1=CCCCC1 +484411,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCCC1=CCCCC1,356.19687,[M+H]+,30.0,val,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCCC1=CCCCC1 +484412,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCCC1=CCCCC1,356.19687,[M+H]+,20.0,val,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCCC1=CCCCC1 +484413,CC(C)(C)n1nc(C2CCC(=O)C2)cc1NC(=O)OCc1ccccc1,356.19687,[M+H]+,20.0,val,CC(C)(C)n1nc(C2CCC(=O)C2)cc1NC(=O)OCc1ccccc1 +484414,CC(C)(C)n1nc(C2CCC(=O)C2)cc1NC(=O)OCc1ccccc1,356.19687,[M+H]+,20.0,val,CC(C)(C)n1nc(C2CCC(=O)C2)cc1NC(=O)OCc1ccccc1 +484415,CC(C)(C)n1nc(C2CCC(=O)C2)cc1NC(=O)OCc1ccccc1,356.19687,[M+H]+,60.0,val,CC(C)(C)n1nc(C2CCC(=O)C2)cc1NC(=O)OCc1ccccc1 +484416,CC(C)(C)n1nc(C2CCC(=O)C2)cc1NC(=O)OCc1ccccc1,356.19687,[M+H]+,15.0,val,CC(C)(C)n1nc(C2CCC(=O)C2)cc1NC(=O)OCc1ccccc1 +484417,CC(C)(C)n1nc(C2CCC(=O)C2)cc1NC(=O)OCc1ccccc1,356.19687,[M+H]+,20.0,val,CC(C)(C)n1nc(C2CCC(=O)C2)cc1NC(=O)OCc1ccccc1 +484418,CC(C)(C)n1nc(C2CCC(=O)C2)cc1NC(=O)OCc1ccccc1,356.19687,[M+H]+,60.0,val,CC(C)(C)n1nc(C2CCC(=O)C2)cc1NC(=O)OCc1ccccc1 +484419,CC(C)(C)n1nc(C2CCC(=O)C2)cc1NC(=O)OCc1ccccc1,356.19687,[M+H]+,20.0,val,CC(C)(C)n1nc(C2CCC(=O)C2)cc1NC(=O)OCc1ccccc1 +484420,CC(C)(C)n1nc(C2CCC(=O)C2)cc1NC(=O)OCc1ccccc1,356.19687,[M+H]+,15.0,val,CC(C)(C)n1nc(C2CCC(=O)C2)cc1NC(=O)OCc1ccccc1 +484421,CCOc1ccc(OCC)c(NS(=O)(=O)c2c(C)sc(C)c2-c2cc(C)[nH]n2)c1,434.12137,[M-H]-,20.0,val,CCOc1ccc(OCC)c(NS(=O)(=O)c2c(C)sc(C)c2-c2cc(C)[nH]n2)c1 +484422,CCOc1ccc(OCC)c(NS(=O)(=O)c2c(C)sc(C)c2-c2cc(C)[nH]n2)c1,434.12137,[M-H]-,20.0,val,CCOc1ccc(OCC)c(NS(=O)(=O)c2c(C)sc(C)c2-c2cc(C)[nH]n2)c1 +484423,CCOc1ccc(OCC)c(NS(=O)(=O)c2c(C)sc(C)c2-c2cc(C)[nH]n2)c1,434.12137,[M-H]-,45.0,val,CCOc1ccc(OCC)c(NS(=O)(=O)c2c(C)sc(C)c2-c2cc(C)[nH]n2)c1 +484424,CCOc1ccc(OCC)c(NS(=O)(=O)c2c(C)sc(C)c2-c2cc(C)[nH]n2)c1,434.12137,[M-H]-,60.0,val,CCOc1ccc(OCC)c(NS(=O)(=O)c2c(C)sc(C)c2-c2cc(C)[nH]n2)c1 +484425,CCOc1ccc(OCC)c(NS(=O)(=O)c2c(C)sc(C)c2-c2cc(C)[nH]n2)c1,434.12137,[M-H]-,20.0,val,CCOc1ccc(OCC)c(NS(=O)(=O)c2c(C)sc(C)c2-c2cc(C)[nH]n2)c1 +484426,CCOc1ccc(OCC)c(NS(=O)(=O)c2c(C)sc(C)c2-c2cc(C)[nH]n2)c1,436.13592,[M+H]+,20.0,val,CCOc1ccc(OCC)c(NS(=O)(=O)c2c(C)sc(C)c2-c2cc(C)[nH]n2)c1 +484427,CCOc1ccc(OCC)c(NS(=O)(=O)c2c(C)sc(C)c2-c2cc(C)[nH]n2)c1,436.13592,[M+H]+,20.0,val,CCOc1ccc(OCC)c(NS(=O)(=O)c2c(C)sc(C)c2-c2cc(C)[nH]n2)c1 +484428,CCOc1ccc(OCC)c(NS(=O)(=O)c2c(C)sc(C)c2-c2cc(C)[nH]n2)c1,436.13592,[M+H]+,60.0,val,CCOc1ccc(OCC)c(NS(=O)(=O)c2c(C)sc(C)c2-c2cc(C)[nH]n2)c1 +484429,CCOc1ccc(OCC)c(NS(=O)(=O)c2c(C)sc(C)c2-c2cc(C)[nH]n2)c1,436.13592,[M+H]+,30.0,val,CCOc1ccc(OCC)c(NS(=O)(=O)c2c(C)sc(C)c2-c2cc(C)[nH]n2)c1 +484430,CCOc1ccc(OCC)c(NS(=O)(=O)c2c(C)sc(C)c2-c2cc(C)[nH]n2)c1,436.13592,[M+H]+,20.0,val,CCOc1ccc(OCC)c(NS(=O)(=O)c2c(C)sc(C)c2-c2cc(C)[nH]n2)c1 +484431,CCOc1ccc(OCC)c(NS(=O)(=O)c2c(C)sc(C)c2-c2cc(C)[nH]n2)c1,436.13592,[M+H]+,20.0,val,CCOc1ccc(OCC)c(NS(=O)(=O)c2c(C)sc(C)c2-c2cc(C)[nH]n2)c1 +484432,CCOc1ccc(OCC)c(NS(=O)(=O)c2c(C)sc(C)c2-c2cc(C)[nH]n2)c1,436.13592,[M+H]+,30.0,val,CCOc1ccc(OCC)c(NS(=O)(=O)c2c(C)sc(C)c2-c2cc(C)[nH]n2)c1 +484433,CCOc1ccc(OCC)c(NS(=O)(=O)c2c(C)sc(C)c2-c2cc(C)[nH]n2)c1,436.13592,[M+H]+,60.0,val,CCOc1ccc(OCC)c(NS(=O)(=O)c2c(C)sc(C)c2-c2cc(C)[nH]n2)c1 +484434,CC1(C)C2CCC1(CS(=O)(=O)N1CCN(c3cc(Cl)ccc3Cl)CC1)C(=O)C2,445.1114,[M+H]+,20.0,val,CC1(C)C2CCC1(CS(=O)(=O)N1CCN(c3cc(Cl)ccc3Cl)CC1)C(=O)C2 +484435,CC1(C)C2CCC1(CS(=O)(=O)N1CCN(c3cc(Cl)ccc3Cl)CC1)C(=O)C2,445.1114,[M+H]+,20.0,val,CC1(C)C2CCC1(CS(=O)(=O)N1CCN(c3cc(Cl)ccc3Cl)CC1)C(=O)C2 +484436,CC1(C)C2CCC1(CS(=O)(=O)N1CCN(c3cc(Cl)ccc3Cl)CC1)C(=O)C2,445.1114,[M+H]+,60.0,val,CC1(C)C2CCC1(CS(=O)(=O)N1CCN(c3cc(Cl)ccc3Cl)CC1)C(=O)C2 +484437,CC1(C)C2CCC1(CS(=O)(=O)N1CCN(c3cc(Cl)ccc3Cl)CC1)C(=O)C2,445.1114,[M+H]+,30.0,val,CC1(C)C2CCC1(CS(=O)(=O)N1CCN(c3cc(Cl)ccc3Cl)CC1)C(=O)C2 +484438,CC1(C)C2CCC1(CS(=O)(=O)N1CCN(c3cc(Cl)ccc3Cl)CC1)C(=O)C2,445.1114,[M+H]+,20.0,val,CC1(C)C2CCC1(CS(=O)(=O)N1CCN(c3cc(Cl)ccc3Cl)CC1)C(=O)C2 +484439,Cc1ccc(-c2cc(C(=O)NC3CCC(C)CC3)c(C)[nH]2)cc1,309.19724,[M-H]-,20.0,val,Cc1ccc(-c2cc(C(=O)NC3CCC(C)CC3)c(C)[nH]2)cc1 +484440,Cc1ccc(-c2cc(C(=O)NC3CCC(C)CC3)c(C)[nH]2)cc1,309.19724,[M-H]-,20.0,val,Cc1ccc(-c2cc(C(=O)NC3CCC(C)CC3)c(C)[nH]2)cc1 +484441,Cc1ccc(-c2cc(C(=O)NC3CCC(C)CC3)c(C)[nH]2)cc1,309.19724,[M-H]-,20.0,val,Cc1ccc(-c2cc(C(=O)NC3CCC(C)CC3)c(C)[nH]2)cc1 +484442,Cc1ccc(-c2cc(C(=O)NC3CCC(C)CC3)c(C)[nH]2)cc1,309.19724,[M-H]-,45.0,val,Cc1ccc(-c2cc(C(=O)NC3CCC(C)CC3)c(C)[nH]2)cc1 +484443,Cc1ccc(-c2cc(C(=O)NC3CCC(C)CC3)c(C)[nH]2)cc1,355.20272,[M+FA]-,20.0,val,Cc1ccc(-c2cc(C(=O)NC3CCC(C)CC3)c(C)[nH]2)cc1 +484444,Cc1ccc(-c2cc(C(=O)NC3CCC(C)CC3)c(C)[nH]2)cc1,355.20272,[M+FA]-,20.0,val,Cc1ccc(-c2cc(C(=O)NC3CCC(C)CC3)c(C)[nH]2)cc1 +484445,Cc1ccc(-c2cc(C(=O)NC3CCC(C)CC3)c(C)[nH]2)cc1,355.20272,[M+FA]-,60.0,val,Cc1ccc(-c2cc(C(=O)NC3CCC(C)CC3)c(C)[nH]2)cc1 +484446,Cc1ccc(-c2cc(C(=O)NC3CCC(C)CC3)c(C)[nH]2)cc1,355.20272,[M+FA]-,15.0,val,Cc1ccc(-c2cc(C(=O)NC3CCC(C)CC3)c(C)[nH]2)cc1 +484447,Cc1ccc(-c2cc(C(=O)NC3CCC(C)CC3)c(C)[nH]2)cc1,355.20272,[M+FA]-,20.0,val,Cc1ccc(-c2cc(C(=O)NC3CCC(C)CC3)c(C)[nH]2)cc1 +484448,Cc1ccc(-c2cc(C(=O)NC3CCC(C)CC3)c(C)[nH]2)cc1,311.21179,[M+H]+,20.0,val,Cc1ccc(-c2cc(C(=O)NC3CCC(C)CC3)c(C)[nH]2)cc1 +484449,Cc1ccc(-c2cc(C(=O)NC3CCC(C)CC3)c(C)[nH]2)cc1,311.21179,[M+H]+,20.0,val,Cc1ccc(-c2cc(C(=O)NC3CCC(C)CC3)c(C)[nH]2)cc1 +484450,Cc1ccc(-c2cc(C(=O)NC3CCC(C)CC3)c(C)[nH]2)cc1,311.21179,[M+H]+,60.0,val,Cc1ccc(-c2cc(C(=O)NC3CCC(C)CC3)c(C)[nH]2)cc1 +484451,Cc1ccc(-c2cc(C(=O)NC3CCC(C)CC3)c(C)[nH]2)cc1,311.21179,[M+H]+,30.0,val,Cc1ccc(-c2cc(C(=O)NC3CCC(C)CC3)c(C)[nH]2)cc1 +484452,Cc1ccc(-c2cc(C(=O)NC3CCC(C)CC3)c(C)[nH]2)cc1,311.21179,[M+H]+,20.0,val,Cc1ccc(-c2cc(C(=O)NC3CCC(C)CC3)c(C)[nH]2)cc1 +484453,Cc1ccc(-c2cc(C(=O)NC3CCC(C)CC3)c(C)[nH]2)cc1,311.21179,[M+H]+,60.0,val,Cc1ccc(-c2cc(C(=O)NC3CCC(C)CC3)c(C)[nH]2)cc1 +484454,Cc1ccc(-c2cc(C(=O)NC3CCC(C)CC3)c(C)[nH]2)cc1,311.21179,[M+H]+,30.0,val,Cc1ccc(-c2cc(C(=O)NC3CCC(C)CC3)c(C)[nH]2)cc1 +484455,Cc1ccc(-c2cc(C(=O)NC3CCC(C)CC3)c(C)[nH]2)cc1,311.21179,[M+H]+,20.0,val,Cc1ccc(-c2cc(C(=O)NC3CCC(C)CC3)c(C)[nH]2)cc1 +484456,CCN(CC)c1cc(O)c(C=Nc2c(C)cc(C)cc2C)cc1,311.21179,[M+H]+,20.0,val,CCN(CC)c1ccc(C=Nc2c(C)cc(C)cc2C)c(O)c1 +484457,CCN(CC)c1cc(O)c(C=Nc2c(C)cc(C)cc2C)cc1,311.21179,[M+H]+,20.0,val,CCN(CC)c1ccc(C=Nc2c(C)cc(C)cc2C)c(O)c1 +484458,CCN(CC)c1cc(O)c(C=Nc2c(C)cc(C)cc2C)cc1,311.21179,[M+H]+,60.0,val,CCN(CC)c1ccc(C=Nc2c(C)cc(C)cc2C)c(O)c1 +484459,CCN(CC)c1cc(O)c(C=Nc2c(C)cc(C)cc2C)cc1,311.21179,[M+H]+,20.0,val,CCN(CC)c1ccc(C=Nc2c(C)cc(C)cc2C)c(O)c1 +484460,CCN(CC)c1cc(O)c(C=Nc2c(C)cc(C)cc2C)cc1,311.21179,[M+H]+,45.0,val,CCN(CC)c1ccc(C=Nc2c(C)cc(C)cc2C)c(O)c1 +484461,CCN(CC)c1cc(O)c(C=Nc2c(C)cc(C)cc2C)cc1,311.21179,[M+H]+,60.0,val,CCN(CC)c1ccc(C=Nc2c(C)cc(C)cc2C)c(O)c1 +484462,CCN(CC)c1cc(O)c(C=Nc2c(C)cc(C)cc2C)cc1,311.21179,[M+H]+,20.0,val,CCN(CC)c1ccc(C=Nc2c(C)cc(C)cc2C)c(O)c1 +484463,CCCCCNc1c2C(=O)CC(C)(C)Cc2nc2ccccc12,311.21179,[M+H]+,20.0,val,CCCCCNc1c2c(nc3ccccc13)CC(C)(C)CC2=O +484464,CCCCCNc1c2C(=O)CC(C)(C)Cc2nc2ccccc12,311.21179,[M+H]+,20.0,val,CCCCCNc1c2c(nc3ccccc13)CC(C)(C)CC2=O +484465,CCCCCNc1c2C(=O)CC(C)(C)Cc2nc2ccccc12,311.21179,[M+H]+,60.0,val,CCCCCNc1c2c(nc3ccccc13)CC(C)(C)CC2=O +484466,CCCCCNc1c2C(=O)CC(C)(C)Cc2nc2ccccc12,311.21179,[M+H]+,20.0,val,CCCCCNc1c2c(nc3ccccc13)CC(C)(C)CC2=O +484467,CCCCCNc1c2C(=O)CC(C)(C)Cc2nc2ccccc12,311.21179,[M+H]+,60.0,val,CCCCCNc1c2c(nc3ccccc13)CC(C)(C)CC2=O +484468,CCCCCNc1c2C(=O)CC(C)(C)Cc2nc2ccccc12,311.21179,[M+H]+,20.0,val,CCCCCNc1c2c(nc3ccccc13)CC(C)(C)CC2=O +484469,CC(C)Cc1ccc(C(C)C(=O)NCCc2ccccn2)cc1,311.21179,[M+H]+,20.0,val,CC(C)Cc1ccc(C(C)C(=O)NCCc2ccccn2)cc1 +484470,CC(C)Cc1ccc(C(C)C(=O)NCCc2ccccn2)cc1,311.21179,[M+H]+,20.0,val,CC(C)Cc1ccc(C(C)C(=O)NCCc2ccccn2)cc1 +484471,CC(C)Cc1ccc(C(C)C(=O)NCCc2ccccn2)cc1,311.21179,[M+H]+,60.0,val,CC(C)Cc1ccc(C(C)C(=O)NCCc2ccccn2)cc1 +484472,CC(C)Cc1ccc(C(C)C(=O)NCCc2ccccn2)cc1,311.21179,[M+H]+,30.0,val,CC(C)Cc1ccc(C(C)C(=O)NCCc2ccccn2)cc1 +484473,CC(C)Cc1ccc(C(C)C(=O)NCCc2ccccn2)cc1,311.21179,[M+H]+,20.0,val,CC(C)Cc1ccc(C(C)C(=O)NCCc2ccccn2)cc1 +484474,CC(C)Cc1ccc(C(C)C(=O)NCCc2ccccn2)cc1,311.21179,[M+H]+,30.0,val,CC(C)Cc1ccc(C(C)C(=O)NCCc2ccccn2)cc1 +484475,CC(C)Cc1ccc(C(C)C(=O)NCCc2ccccn2)cc1,311.21179,[M+H]+,60.0,val,CC(C)Cc1ccc(C(C)C(=O)NCCc2ccccn2)cc1 +484476,CC(C)Cc1ccc(C(C)C(=O)NCCc2ccccn2)cc1,311.21179,[M+H]+,20.0,val,CC(C)Cc1ccc(C(C)C(=O)NCCc2ccccn2)cc1 +484477,c1ccc(COc2cccc(CNCC3CCNCC3)c2)cc1,311.21179,[M+H]+,20.0,val,c1ccc(COc2cccc(CNCC3CCNCC3)c2)cc1 +484478,c1ccc(COc2cccc(CNCC3CCNCC3)c2)cc1,311.21179,[M+H]+,20.0,val,c1ccc(COc2cccc(CNCC3CCNCC3)c2)cc1 +484479,c1ccc(COc2cccc(CNCC3CCNCC3)c2)cc1,311.21179,[M+H]+,60.0,val,c1ccc(COc2cccc(CNCC3CCNCC3)c2)cc1 +484480,c1ccc(COc2cccc(CNCC3CCNCC3)c2)cc1,311.21179,[M+H]+,30.0,val,c1ccc(COc2cccc(CNCC3CCNCC3)c2)cc1 +484481,c1ccc(COc2cccc(CNCC3CCNCC3)c2)cc1,311.21179,[M+H]+,20.0,val,c1ccc(COc2cccc(CNCC3CCNCC3)c2)cc1 +484482,c1ccc(COc2cccc(CNCC3CCNCC3)c2)cc1,311.21179,[M+H]+,60.0,val,c1ccc(COc2cccc(CNCC3CCNCC3)c2)cc1 +484483,c1ccc(COc2cccc(CNCC3CCNCC3)c2)cc1,311.21179,[M+H]+,30.0,val,c1ccc(COc2cccc(CNCC3CCNCC3)c2)cc1 +484484,c1ccc(COc2cccc(CNCC3CCNCC3)c2)cc1,311.21179,[M+H]+,20.0,val,c1ccc(COc2cccc(CNCC3CCNCC3)c2)cc1 +484485,CCCCCNc1c2c(nc3ccccc13)CC(C)(C)CC2=O,311.21179,[M+H]+,20.0,val,CCCCCNc1c2c(nc3ccccc13)CC(C)(C)CC2=O +484486,CCCCCNc1c2c(nc3ccccc13)CC(C)(C)CC2=O,311.21179,[M+H]+,20.0,val,CCCCCNc1c2c(nc3ccccc13)CC(C)(C)CC2=O +484487,CCCCCNc1c2c(nc3ccccc13)CC(C)(C)CC2=O,311.21179,[M+H]+,60.0,val,CCCCCNc1c2c(nc3ccccc13)CC(C)(C)CC2=O +484488,CCCCCNc1c2c(nc3ccccc13)CC(C)(C)CC2=O,311.21179,[M+H]+,20.0,val,CCCCCNc1c2c(nc3ccccc13)CC(C)(C)CC2=O +484489,CCCCCNc1c2c(nc3ccccc13)CC(C)(C)CC2=O,311.21179,[M+H]+,60.0,val,CCCCCNc1c2c(nc3ccccc13)CC(C)(C)CC2=O +484490,CC(C)(C)NC(=O)C1CCN(Cc2cccc3ccccc23)C1,311.21179,[M+H]+,20.0,val,CC(C)(C)NC(=O)C1CCN(Cc2cccc3ccccc23)C1 +484491,CC(C)(C)NC(=O)C1CCN(Cc2cccc3ccccc23)C1,311.21179,[M+H]+,20.0,val,CC(C)(C)NC(=O)C1CCN(Cc2cccc3ccccc23)C1 +484492,CC(C)(C)NC(=O)C1CCN(Cc2cccc3ccccc23)C1,311.21179,[M+H]+,60.0,val,CC(C)(C)NC(=O)C1CCN(Cc2cccc3ccccc23)C1 +484493,CC(C)(C)NC(=O)C1CCN(Cc2cccc3ccccc23)C1,311.21179,[M+H]+,30.0,val,CC(C)(C)NC(=O)C1CCN(Cc2cccc3ccccc23)C1 +484494,CC(C)(C)NC(=O)C1CCN(Cc2cccc3ccccc23)C1,311.21179,[M+H]+,20.0,val,CC(C)(C)NC(=O)C1CCN(Cc2cccc3ccccc23)C1 +484495,CC(C)(C)NC(=O)C1CCN(Cc2cccc3ccccc23)C1,311.21179,[M+H]+,60.0,val,CC(C)(C)NC(=O)C1CCN(Cc2cccc3ccccc23)C1 +484496,CC(C)(C)NC(=O)C1CCN(Cc2cccc3ccccc23)C1,311.21179,[M+H]+,20.0,val,CC(C)(C)NC(=O)C1CCN(Cc2cccc3ccccc23)C1 +484497,CC(C)(C)NC(=O)C1CCN(Cc2cccc3ccccc23)C1,311.21179,[M+H]+,30.0,val,CC(C)(C)NC(=O)C1CCN(Cc2cccc3ccccc23)C1 +484498,CCn1cc(-c2ccc(C)cc2)cc1C(=O)N1CCCC(C)C1,311.21179,[M+H]+,20.0,val,CCn1cc(-c2ccc(C)cc2)cc1C(=O)N1CCCC(C)C1 +484499,CCn1cc(-c2ccc(C)cc2)cc1C(=O)N1CCCC(C)C1,311.21179,[M+H]+,20.0,val,CCn1cc(-c2ccc(C)cc2)cc1C(=O)N1CCCC(C)C1 +484500,CCn1cc(-c2ccc(C)cc2)cc1C(=O)N1CCCC(C)C1,311.21179,[M+H]+,60.0,val,CCn1cc(-c2ccc(C)cc2)cc1C(=O)N1CCCC(C)C1 +484501,CCn1cc(-c2ccc(C)cc2)cc1C(=O)N1CCCC(C)C1,311.21179,[M+H]+,30.0,val,CCn1cc(-c2ccc(C)cc2)cc1C(=O)N1CCCC(C)C1 +484502,CCn1cc(-c2ccc(C)cc2)cc1C(=O)N1CCCC(C)C1,311.21179,[M+H]+,20.0,val,CCn1cc(-c2ccc(C)cc2)cc1C(=O)N1CCCC(C)C1 +484503,c1ccc(-c2ccc(CNCCCN3CCOCC3)cc2)cc1,311.21179,[M+H]+,20.0,val,c1ccc(-c2ccc(CNCCCN3CCOCC3)cc2)cc1 +484504,c1ccc(-c2ccc(CNCCCN3CCOCC3)cc2)cc1,311.21179,[M+H]+,20.0,val,c1ccc(-c2ccc(CNCCCN3CCOCC3)cc2)cc1 +484505,c1ccc(-c2ccc(CNCCCN3CCOCC3)cc2)cc1,311.21179,[M+H]+,60.0,val,c1ccc(-c2ccc(CNCCCN3CCOCC3)cc2)cc1 +484506,c1ccc(-c2ccc(CNCCCN3CCOCC3)cc2)cc1,311.21179,[M+H]+,30.0,val,c1ccc(-c2ccc(CNCCCN3CCOCC3)cc2)cc1 +484507,c1ccc(-c2ccc(CNCCCN3CCOCC3)cc2)cc1,311.21179,[M+H]+,20.0,val,c1ccc(-c2ccc(CNCCCN3CCOCC3)cc2)cc1 +484508,c1ccc(-c2ccc(CNCCCN3CCOCC3)cc2)cc1,311.21179,[M+H]+,60.0,val,c1ccc(-c2ccc(CNCCCN3CCOCC3)cc2)cc1 +484509,c1ccc(-c2ccc(CNCCCN3CCOCC3)cc2)cc1,311.21179,[M+H]+,30.0,val,c1ccc(-c2ccc(CNCCCN3CCOCC3)cc2)cc1 +484510,c1ccc(-c2ccc(CNCCCN3CCOCC3)cc2)cc1,311.21179,[M+H]+,20.0,val,c1ccc(-c2ccc(CNCCCN3CCOCC3)cc2)cc1 +484511,CO[C@H]1CNCC[C@H]1N(Cc1ccccc1)Cc1ccccc1,311.21179,[M+H]+,20.0,val,CO[C@H]1CNCC[C@H]1N(Cc1ccccc1)Cc1ccccc1 +484512,CO[C@H]1CNCC[C@H]1N(Cc1ccccc1)Cc1ccccc1,311.21179,[M+H]+,20.0,val,CO[C@H]1CNCC[C@H]1N(Cc1ccccc1)Cc1ccccc1 +484513,CO[C@H]1CNCC[C@H]1N(Cc1ccccc1)Cc1ccccc1,311.21179,[M+H]+,60.0,val,CO[C@H]1CNCC[C@H]1N(Cc1ccccc1)Cc1ccccc1 +484514,CO[C@H]1CNCC[C@H]1N(Cc1ccccc1)Cc1ccccc1,311.21179,[M+H]+,30.0,val,CO[C@H]1CNCC[C@H]1N(Cc1ccccc1)Cc1ccccc1 +484515,CO[C@H]1CNCC[C@H]1N(Cc1ccccc1)Cc1ccccc1,311.21179,[M+H]+,20.0,val,CO[C@H]1CNCC[C@H]1N(Cc1ccccc1)Cc1ccccc1 +484516,CO[C@H]1CNCC[C@H]1N(Cc1ccccc1)Cc1ccccc1,311.21179,[M+H]+,60.0,val,CO[C@H]1CNCC[C@H]1N(Cc1ccccc1)Cc1ccccc1 +484517,CO[C@H]1CNCC[C@H]1N(Cc1ccccc1)Cc1ccccc1,311.21179,[M+H]+,30.0,val,CO[C@H]1CNCC[C@H]1N(Cc1ccccc1)Cc1ccccc1 +484518,CO[C@H]1CNCC[C@H]1N(Cc1ccccc1)Cc1ccccc1,311.21179,[M+H]+,20.0,val,CO[C@H]1CNCC[C@H]1N(Cc1ccccc1)Cc1ccccc1 +484519,Cc1ccc(C(O)CN2CCN(c3ccccc3C)CC2)cc1,311.21179,[M+H]+,20.0,val,Cc1ccc(C(O)CN2CCN(c3ccccc3C)CC2)cc1 +484520,Cc1ccc(C(O)CN2CCN(c3ccccc3C)CC2)cc1,311.21179,[M+H]+,20.0,val,Cc1ccc(C(O)CN2CCN(c3ccccc3C)CC2)cc1 +484521,Cc1ccc(C(O)CN2CCN(c3ccccc3C)CC2)cc1,311.21179,[M+H]+,60.0,val,Cc1ccc(C(O)CN2CCN(c3ccccc3C)CC2)cc1 +484522,Cc1ccc(C(O)CN2CCN(c3ccccc3C)CC2)cc1,311.21179,[M+H]+,30.0,val,Cc1ccc(C(O)CN2CCN(c3ccccc3C)CC2)cc1 +484523,Cc1ccc(C(O)CN2CCN(c3ccccc3C)CC2)cc1,311.21179,[M+H]+,20.0,val,Cc1ccc(C(O)CN2CCN(c3ccccc3C)CC2)cc1 +484524,Cc1ccc(C(O)CN2CCN(c3ccccc3)CC2)c(C)c1,293.20123,[M+H-H2O]+,20.0,val,Cc1ccc(C(O)CN2CCN(c3ccccc3)CC2)c(C)c1 +484525,Cc1ccc(C(O)CN2CCN(c3ccccc3)CC2)c(C)c1,293.20123,[M+H-H2O]+,20.0,val,Cc1ccc(C(O)CN2CCN(c3ccccc3)CC2)c(C)c1 +484526,Cc1ccc(C(O)CN2CCN(c3ccccc3)CC2)c(C)c1,293.20123,[M+H-H2O]+,45.0,val,Cc1ccc(C(O)CN2CCN(c3ccccc3)CC2)c(C)c1 +484527,Cc1ccc(C(O)CN2CCN(c3ccccc3)CC2)c(C)c1,293.20123,[M+H-H2O]+,60.0,val,Cc1ccc(C(O)CN2CCN(c3ccccc3)CC2)c(C)c1 +484528,Cc1ccc(C(O)CN2CCN(c3ccccc3)CC2)c(C)c1,293.20123,[M+H-H2O]+,20.0,val,Cc1ccc(C(O)CN2CCN(c3ccccc3)CC2)c(C)c1 +484529,Cc1ccc(C(O)CN2CCN(c3ccccc3)CC2)c(C)c1,311.21179,[M+H]+,20.0,val,Cc1ccc(C(O)CN2CCN(c3ccccc3)CC2)c(C)c1 +484530,Cc1ccc(C(O)CN2CCN(c3ccccc3)CC2)c(C)c1,311.21179,[M+H]+,20.0,val,Cc1ccc(C(O)CN2CCN(c3ccccc3)CC2)c(C)c1 +484531,Cc1ccc(C(O)CN2CCN(c3ccccc3)CC2)c(C)c1,311.21179,[M+H]+,60.0,val,Cc1ccc(C(O)CN2CCN(c3ccccc3)CC2)c(C)c1 +484532,Cc1ccc(C(O)CN2CCN(c3ccccc3)CC2)c(C)c1,311.21179,[M+H]+,30.0,val,Cc1ccc(C(O)CN2CCN(c3ccccc3)CC2)c(C)c1 +484533,Cc1ccc(C(O)CN2CCN(c3ccccc3)CC2)c(C)c1,311.21179,[M+H]+,20.0,val,Cc1ccc(C(O)CN2CCN(c3ccccc3)CC2)c(C)c1 +484534,CCN(CC)c1ccc(C=Nc2c(C)cc(C)cc2C)c(O)c1,311.21179,[M+H]+,20.0,val,CCN(CC)c1ccc(C=Nc2c(C)cc(C)cc2C)c(O)c1 +484535,CCN(CC)c1ccc(C=Nc2c(C)cc(C)cc2C)c(O)c1,311.21179,[M+H]+,20.0,val,CCN(CC)c1ccc(C=Nc2c(C)cc(C)cc2C)c(O)c1 +484536,CCN(CC)c1ccc(C=Nc2c(C)cc(C)cc2C)c(O)c1,311.21179,[M+H]+,60.0,val,CCN(CC)c1ccc(C=Nc2c(C)cc(C)cc2C)c(O)c1 +484537,CCN(CC)c1ccc(C=Nc2c(C)cc(C)cc2C)c(O)c1,311.21179,[M+H]+,20.0,val,CCN(CC)c1ccc(C=Nc2c(C)cc(C)cc2C)c(O)c1 +484538,CCN(CC)c1ccc(C=Nc2c(C)cc(C)cc2C)c(O)c1,311.21179,[M+H]+,60.0,val,CCN(CC)c1ccc(C=Nc2c(C)cc(C)cc2C)c(O)c1 +484539,COc1ccc(CN2CCN(c3ccccc3C)CC2)cc1C,311.21179,[M+H]+,20.0,val,COc1ccc(CN2CCN(c3ccccc3C)CC2)cc1C +484540,COc1ccc(CN2CCN(c3ccccc3C)CC2)cc1C,311.21179,[M+H]+,20.0,val,COc1ccc(CN2CCN(c3ccccc3C)CC2)cc1C +484541,COc1ccc(CN2CCN(c3ccccc3C)CC2)cc1C,311.21179,[M+H]+,60.0,val,COc1ccc(CN2CCN(c3ccccc3C)CC2)cc1C +484542,COc1ccc(CN2CCN(c3ccccc3C)CC2)cc1C,311.21179,[M+H]+,15.0,val,COc1ccc(CN2CCN(c3ccccc3C)CC2)cc1C +484543,COc1ccc(CN2CCN(c3ccccc3C)CC2)cc1C,311.21179,[M+H]+,20.0,val,COc1ccc(CN2CCN(c3ccccc3C)CC2)cc1C +484544,COc1ccc(CN2CCN(c3ccccc3C)CC2)cc1C,311.21179,[M+H]+,15.0,val,COc1ccc(CN2CCN(c3ccccc3C)CC2)cc1C +484545,COc1ccc(CN2CCN(c3ccccc3C)CC2)cc1C,311.21179,[M+H]+,20.0,val,COc1ccc(CN2CCN(c3ccccc3C)CC2)cc1C +484546,COc1ccc(CN2CCN(c3ccccc3C)CC2)cc1C,311.21179,[M+H]+,60.0,val,COc1ccc(CN2CCN(c3ccccc3C)CC2)cc1C +484547,O=S(=O)(NCC(c1cccs1)N1CCOCC1)c1ccc2c(c1)CCCC2,407.14576,[M+H]+,20.0,val,O=S(=O)(NCC(c1cccs1)N1CCOCC1)c1ccc2c(c1)CCCC2 +484548,O=S(=O)(NCC(c1cccs1)N1CCOCC1)c1ccc2c(c1)CCCC2,407.14576,[M+H]+,20.0,val,O=S(=O)(NCC(c1cccs1)N1CCOCC1)c1ccc2c(c1)CCCC2 +484549,O=S(=O)(NCC(c1cccs1)N1CCOCC1)c1ccc2c(c1)CCCC2,407.14576,[M+H]+,60.0,val,O=S(=O)(NCC(c1cccs1)N1CCOCC1)c1ccc2c(c1)CCCC2 +484550,O=S(=O)(NCC(c1cccs1)N1CCOCC1)c1ccc2c(c1)CCCC2,407.14576,[M+H]+,30.0,val,O=S(=O)(NCC(c1cccs1)N1CCOCC1)c1ccc2c(c1)CCCC2 +484551,O=S(=O)(NCC(c1cccs1)N1CCOCC1)c1ccc2c(c1)CCCC2,407.14576,[M+H]+,20.0,val,O=S(=O)(NCC(c1cccs1)N1CCOCC1)c1ccc2c(c1)CCCC2 +484552,O=S(=O)(NCC(c1cccs1)N1CCOCC1)c1ccc2c(c1)CCCC2,407.14576,[M+H]+,60.0,val,O=S(=O)(NCC(c1cccs1)N1CCOCC1)c1ccc2c(c1)CCCC2 +484553,O=S(=O)(NCC(c1cccs1)N1CCOCC1)c1ccc2c(c1)CCCC2,407.14576,[M+H]+,20.0,val,O=S(=O)(NCC(c1cccs1)N1CCOCC1)c1ccc2c(c1)CCCC2 +484554,O=S(=O)(NCC(c1cccs1)N1CCOCC1)c1ccc2c(c1)CCCC2,407.14576,[M+H]+,30.0,val,O=S(=O)(NCC(c1cccs1)N1CCOCC1)c1ccc2c(c1)CCCC2 +484555,Cc1cc(N2C[C@]34C=CC(O3)C(C(=O)NCCCN3CCOCC3)C4C2=O)no1,403.1976,[M+H]+,20.0,val,Cc1cc(N2C[C@]34C=CC(O3)C(C(=O)NCCCN3CCOCC3)C4C2=O)no1 +484556,Cc1cc(N2C[C@]34C=CC(O3)C(C(=O)NCCCN3CCOCC3)C4C2=O)no1,403.1976,[M+H]+,20.0,val,Cc1cc(N2C[C@]34C=CC(O3)C(C(=O)NCCCN3CCOCC3)C4C2=O)no1 +484557,Cc1cc(N2C[C@]34C=CC(O3)C(C(=O)NCCCN3CCOCC3)C4C2=O)no1,403.1976,[M+H]+,60.0,val,Cc1cc(N2C[C@]34C=CC(O3)C(C(=O)NCCCN3CCOCC3)C4C2=O)no1 +484558,Cc1cc(N2C[C@]34C=CC(O3)C(C(=O)NCCCN3CCOCC3)C4C2=O)no1,403.1976,[M+H]+,15.0,val,Cc1cc(N2C[C@]34C=CC(O3)C(C(=O)NCCCN3CCOCC3)C4C2=O)no1 +484559,Cc1cc(N2C[C@]34C=CC(O3)C(C(=O)NCCCN3CCOCC3)C4C2=O)no1,403.1976,[M+H]+,20.0,val,Cc1cc(N2C[C@]34C=CC(O3)C(C(=O)NCCCN3CCOCC3)C4C2=O)no1 +484560,Cc1cc(N2C[C@]34C=CC(O3)C(C(=O)NCCCN3CCOCC3)C4C2=O)no1,403.1976,[M+H]+,60.0,val,Cc1cc(N2C[C@]34C=CC(O3)C(C(=O)NCCCN3CCOCC3)C4C2=O)no1 +484561,Cc1cc(N2C[C@]34C=CC(O3)C(C(=O)NCCCN3CCOCC3)C4C2=O)no1,403.1976,[M+H]+,15.0,val,Cc1cc(N2C[C@]34C=CC(O3)C(C(=O)NCCCN3CCOCC3)C4C2=O)no1 +484562,Cc1cc(N2C[C@]34C=CC(O3)C(C(=O)NCCCN3CCOCC3)C4C2=O)no1,403.1976,[M+H]+,20.0,val,Cc1cc(N2C[C@]34C=CC(O3)C(C(=O)NCCCN3CCOCC3)C4C2=O)no1 +484563,Cc1c(C(C)C)nc(CC(=O)N2CCC(O)(Cc3ccncc3)CC2)s1,374.18967,[M+H]+,20.0,val,Cc1sc(CC(=O)N2CCC(O)(Cc3ccncc3)CC2)nc1C(C)C +484564,Cc1c(C(C)C)nc(CC(=O)N2CCC(O)(Cc3ccncc3)CC2)s1,374.18967,[M+H]+,20.0,val,Cc1sc(CC(=O)N2CCC(O)(Cc3ccncc3)CC2)nc1C(C)C +484565,Cc1c(C(C)C)nc(CC(=O)N2CCC(O)(Cc3ccncc3)CC2)s1,374.18967,[M+H]+,60.0,val,Cc1sc(CC(=O)N2CCC(O)(Cc3ccncc3)CC2)nc1C(C)C +484566,Cc1c(C(C)C)nc(CC(=O)N2CCC(O)(Cc3ccncc3)CC2)s1,374.18967,[M+H]+,15.0,val,Cc1sc(CC(=O)N2CCC(O)(Cc3ccncc3)CC2)nc1C(C)C +484567,Cc1c(C(C)C)nc(CC(=O)N2CCC(O)(Cc3ccncc3)CC2)s1,374.18967,[M+H]+,20.0,val,Cc1sc(CC(=O)N2CCC(O)(Cc3ccncc3)CC2)nc1C(C)C +484568,CCc1csc(CC(=O)NC(CN2CCOCC2)c2ccc(C)cc2)n1,374.18967,[M+H]+,20.0,val,CCc1csc(CC(=O)NC(CN2CCOCC2)c2ccc(C)cc2)n1 +484569,CCc1csc(CC(=O)NC(CN2CCOCC2)c2ccc(C)cc2)n1,374.18967,[M+H]+,20.0,val,CCc1csc(CC(=O)NC(CN2CCOCC2)c2ccc(C)cc2)n1 +484570,CCc1csc(CC(=O)NC(CN2CCOCC2)c2ccc(C)cc2)n1,374.18967,[M+H]+,60.0,val,CCc1csc(CC(=O)NC(CN2CCOCC2)c2ccc(C)cc2)n1 +484571,CCc1csc(CC(=O)NC(CN2CCOCC2)c2ccc(C)cc2)n1,374.18967,[M+H]+,30.0,val,CCc1csc(CC(=O)NC(CN2CCOCC2)c2ccc(C)cc2)n1 +484572,CCc1csc(CC(=O)NC(CN2CCOCC2)c2ccc(C)cc2)n1,374.18967,[M+H]+,20.0,val,CCc1csc(CC(=O)NC(CN2CCOCC2)c2ccc(C)cc2)n1 +484573,CCc1csc(CC(=O)NC(CN2CCOCC2)c2ccc(C)cc2)n1,374.18967,[M+H]+,60.0,val,CCc1csc(CC(=O)NC(CN2CCOCC2)c2ccc(C)cc2)n1 +484574,CCc1csc(CC(=O)NC(CN2CCOCC2)c2ccc(C)cc2)n1,374.18967,[M+H]+,30.0,val,CCc1csc(CC(=O)NC(CN2CCOCC2)c2ccc(C)cc2)n1 +484575,CCc1csc(CC(=O)NC(CN2CCOCC2)c2ccc(C)cc2)n1,374.18967,[M+H]+,20.0,val,CCc1csc(CC(=O)NC(CN2CCOCC2)c2ccc(C)cc2)n1 +484576,O=C1CCCN1Cc1ccc(C(=O)N2CCCC(N3CCCS3(=O)=O)C2)cc1,406.1795,[M+H]+,20.0,val,O=C1CCCN1Cc1ccc(C(=O)N2CCCC(N3CCCS3(=O)=O)C2)cc1 +484577,O=C1CCCN1Cc1ccc(C(=O)N2CCCC(N3CCCS3(=O)=O)C2)cc1,406.1795,[M+H]+,20.0,val,O=C1CCCN1Cc1ccc(C(=O)N2CCCC(N3CCCS3(=O)=O)C2)cc1 +484578,O=C1CCCN1Cc1ccc(C(=O)N2CCCC(N3CCCS3(=O)=O)C2)cc1,406.1795,[M+H]+,30.0,val,O=C1CCCN1Cc1ccc(C(=O)N2CCCC(N3CCCS3(=O)=O)C2)cc1 +484579,O=C1CCCN1Cc1ccc(C(=O)N2CCCC(N3CCCS3(=O)=O)C2)cc1,406.1795,[M+H]+,60.0,val,O=C1CCCN1Cc1ccc(C(=O)N2CCCC(N3CCCS3(=O)=O)C2)cc1 +484580,O=C1CCCN1Cc1ccc(C(=O)N2CCCC(N3CCCS3(=O)=O)C2)cc1,406.1795,[M+H]+,20.0,val,O=C1CCCN1Cc1ccc(C(=O)N2CCCC(N3CCCS3(=O)=O)C2)cc1 +484581,O=C1CCCN1Cc1ccc(C(=O)N2CCCC(N3CCCS3(=O)=O)C2)cc1,406.1795,[M+H]+,30.0,val,O=C1CCCN1Cc1ccc(C(=O)N2CCCC(N3CCCS3(=O)=O)C2)cc1 +484582,O=C1CCCN1Cc1ccc(C(=O)N2CCCC(N3CCCS3(=O)=O)C2)cc1,406.1795,[M+H]+,60.0,val,O=C1CCCN1Cc1ccc(C(=O)N2CCCC(N3CCCS3(=O)=O)C2)cc1 +484583,O=C1CCCN1Cc1ccc(C(=O)N2CCCC(N3CCCS3(=O)=O)C2)cc1,406.1795,[M+H]+,20.0,val,O=C1CCCN1Cc1ccc(C(=O)N2CCCC(N3CCCS3(=O)=O)C2)cc1 +484584,CCOc1ccc(CNS(=O)(=O)c2cc(C(=O)N3CCCC3)n(C)c2C)cc1,406.1795,[M+H]+,20.0,val,CCOc1ccc(CNS(=O)(=O)c2cc(C(=O)N3CCCC3)n(C)c2C)cc1 +484585,CCOc1ccc(CNS(=O)(=O)c2cc(C(=O)N3CCCC3)n(C)c2C)cc1,406.1795,[M+H]+,20.0,val,CCOc1ccc(CNS(=O)(=O)c2cc(C(=O)N3CCCC3)n(C)c2C)cc1 +484586,CCOc1ccc(CNS(=O)(=O)c2cc(C(=O)N3CCCC3)n(C)c2C)cc1,406.1795,[M+H]+,60.0,val,CCOc1ccc(CNS(=O)(=O)c2cc(C(=O)N3CCCC3)n(C)c2C)cc1 +484587,CCOc1ccc(CNS(=O)(=O)c2cc(C(=O)N3CCCC3)n(C)c2C)cc1,406.1795,[M+H]+,30.0,val,CCOc1ccc(CNS(=O)(=O)c2cc(C(=O)N3CCCC3)n(C)c2C)cc1 +484588,CCOc1ccc(CNS(=O)(=O)c2cc(C(=O)N3CCCC3)n(C)c2C)cc1,406.1795,[M+H]+,20.0,val,CCOc1ccc(CNS(=O)(=O)c2cc(C(=O)N3CCCC3)n(C)c2C)cc1 +484589,CCOc1ccc(CNS(=O)(=O)c2cc(C(=O)N3CCCC3)n(C)c2C)cc1,406.1795,[M+H]+,30.0,val,CCOc1ccc(CNS(=O)(=O)c2cc(C(=O)N3CCCC3)n(C)c2C)cc1 +484590,CCOc1ccc(CNS(=O)(=O)c2cc(C(=O)N3CCCC3)n(C)c2C)cc1,406.1795,[M+H]+,60.0,val,CCOc1ccc(CNS(=O)(=O)c2cc(C(=O)N3CCCC3)n(C)c2C)cc1 +484591,CCOc1ccc(CNS(=O)(=O)c2cc(C(=O)N3CCCC3)n(C)c2C)cc1,406.1795,[M+H]+,20.0,val,CCOc1ccc(CNS(=O)(=O)c2cc(C(=O)N3CCCC3)n(C)c2C)cc1 +484592,COc1ccc(OC)c(CNC(=O)c2[nH]c(C)c(S(=O)(=O)N3CCCC3)c2C)c1,420.15987,[M-H]-,20.0,val,COc1ccc(OC)c(CNC(=O)c2[nH]c(C)c(S(=O)(=O)N3CCCC3)c2C)c1 +484593,COc1ccc(OC)c(CNC(=O)c2[nH]c(C)c(S(=O)(=O)N3CCCC3)c2C)c1,420.15987,[M-H]-,20.0,val,COc1ccc(OC)c(CNC(=O)c2[nH]c(C)c(S(=O)(=O)N3CCCC3)c2C)c1 +484594,COc1ccc(OC)c(CNC(=O)c2[nH]c(C)c(S(=O)(=O)N3CCCC3)c2C)c1,420.15987,[M-H]-,45.0,val,COc1ccc(OC)c(CNC(=O)c2[nH]c(C)c(S(=O)(=O)N3CCCC3)c2C)c1 +484595,COc1ccc(OC)c(CNC(=O)c2[nH]c(C)c(S(=O)(=O)N3CCCC3)c2C)c1,420.15987,[M-H]-,60.0,val,COc1ccc(OC)c(CNC(=O)c2[nH]c(C)c(S(=O)(=O)N3CCCC3)c2C)c1 +484596,COc1ccc(OC)c(CNC(=O)c2[nH]c(C)c(S(=O)(=O)N3CCCC3)c2C)c1,420.15987,[M-H]-,20.0,val,COc1ccc(OC)c(CNC(=O)c2[nH]c(C)c(S(=O)(=O)N3CCCC3)c2C)c1 +484597,COc1ccc(OC)c(CNC(=O)c2[nH]c(C)c(S(=O)(=O)N3CCCC3)c2C)c1,420.15987,[M-H]-,45.0,val,COc1ccc(OC)c(CNC(=O)c2[nH]c(C)c(S(=O)(=O)N3CCCC3)c2C)c1 +484598,COc1ccc(OC)c(CNC(=O)c2[nH]c(C)c(S(=O)(=O)N3CCCC3)c2C)c1,420.15987,[M-H]-,60.0,val,COc1ccc(OC)c(CNC(=O)c2[nH]c(C)c(S(=O)(=O)N3CCCC3)c2C)c1 +484599,COc1ccc(OC)c(CNC(=O)c2[nH]c(C)c(S(=O)(=O)N3CCCC3)c2C)c1,420.15987,[M-H]-,20.0,val,COc1ccc(OC)c(CNC(=O)c2[nH]c(C)c(S(=O)(=O)N3CCCC3)c2C)c1 +484600,CCC1Oc2ccc(S(=O)(=O)N3CCC(C(=O)N4CCCC4)CC3)cc2NC1=O,420.15987,[M-H]-,20.0,val,CCC1Oc2ccc(S(=O)(=O)N3CCC(C(=O)N4CCCC4)CC3)cc2NC1=O +484601,CCC1Oc2ccc(S(=O)(=O)N3CCC(C(=O)N4CCCC4)CC3)cc2NC1=O,420.15987,[M-H]-,20.0,val,CCC1Oc2ccc(S(=O)(=O)N3CCC(C(=O)N4CCCC4)CC3)cc2NC1=O +484602,CCC1Oc2ccc(S(=O)(=O)N3CCC(C(=O)N4CCCC4)CC3)cc2NC1=O,420.15987,[M-H]-,60.0,val,CCC1Oc2ccc(S(=O)(=O)N3CCC(C(=O)N4CCCC4)CC3)cc2NC1=O +484603,CCC1Oc2ccc(S(=O)(=O)N3CCC(C(=O)N4CCCC4)CC3)cc2NC1=O,420.15987,[M-H]-,20.0,val,CCC1Oc2ccc(S(=O)(=O)N3CCC(C(=O)N4CCCC4)CC3)cc2NC1=O +484604,CCC1Oc2ccc(S(=O)(=O)N3CCC(C(=O)N4CCCC4)CC3)cc2NC1=O,420.15987,[M-H]-,60.0,val,CCC1Oc2ccc(S(=O)(=O)N3CCC(C(=O)N4CCCC4)CC3)cc2NC1=O +484605,CCC1Oc2ccc(S(=O)(=O)N3CCC(C(=O)N4CCCC4)CC3)cc2NC1=O,420.15987,[M-H]-,20.0,val,CCC1Oc2ccc(S(=O)(=O)N3CCC(C(=O)N4CCCC4)CC3)cc2NC1=O +484606,CCC1Oc2ccc(S(=O)(=O)N3CCC(C(=O)N4CCCC4)CC3)cc2NC1=O,456.13654,[M+Cl]-,15.0,val,CCC1Oc2ccc(S(=O)(=O)N3CCC(C(=O)N4CCCC4)CC3)cc2NC1=O +484607,CCC1Oc2ccc(S(=O)(=O)N3CCC(C(=O)N4CCCC4)CC3)cc2NC1=O,456.13654,[M+Cl]-,15.0,val,CCC1Oc2ccc(S(=O)(=O)N3CCC(C(=O)N4CCCC4)CC3)cc2NC1=O +484608,CCC1Oc2ccc(S(=O)(=O)N3CCC(C(=O)N4CCCC4)CC3)cc2NC1=O,456.13654,[M+Cl]-,60.0,val,CCC1Oc2ccc(S(=O)(=O)N3CCC(C(=O)N4CCCC4)CC3)cc2NC1=O +484609,CCC1Oc2ccc(S(=O)(=O)N3CCC(C(=O)N4CCCC4)CC3)cc2NC1=O,466.16534,[M+FA]-,20.0,val,CCC1Oc2ccc(S(=O)(=O)N3CCC(C(=O)N4CCCC4)CC3)cc2NC1=O +484610,CCC1Oc2ccc(S(=O)(=O)N3CCC(C(=O)N4CCCC4)CC3)cc2NC1=O,466.16534,[M+FA]-,20.0,val,CCC1Oc2ccc(S(=O)(=O)N3CCC(C(=O)N4CCCC4)CC3)cc2NC1=O +484611,CCC1Oc2ccc(S(=O)(=O)N3CCC(C(=O)N4CCCC4)CC3)cc2NC1=O,466.16534,[M+FA]-,60.0,val,CCC1Oc2ccc(S(=O)(=O)N3CCC(C(=O)N4CCCC4)CC3)cc2NC1=O +484612,CCC1Oc2ccc(S(=O)(=O)N3CCC(C(=O)N4CCCC4)CC3)cc2NC1=O,466.16534,[M+FA]-,15.0,val,CCC1Oc2ccc(S(=O)(=O)N3CCC(C(=O)N4CCCC4)CC3)cc2NC1=O +484613,CCC1Oc2ccc(S(=O)(=O)N3CCC(C(=O)N4CCCC4)CC3)cc2NC1=O,466.16534,[M+FA]-,20.0,val,CCC1Oc2ccc(S(=O)(=O)N3CCC(C(=O)N4CCCC4)CC3)cc2NC1=O +484614,CCc1noc(NC(C)=O)c1-c1ccc(OC)c(S(=O)(=O)N2CCC(C)CC2)c1,420.15987,[M-H]-,20.0,val,CCc1noc(NC(C)=O)c1-c1ccc(OC)c(S(=O)(=O)N2CCC(C)CC2)c1 +484615,CCc1noc(NC(C)=O)c1-c1ccc(OC)c(S(=O)(=O)N2CCC(C)CC2)c1,420.15987,[M-H]-,20.0,val,CCc1noc(NC(C)=O)c1-c1ccc(OC)c(S(=O)(=O)N2CCC(C)CC2)c1 +484616,CCc1noc(NC(C)=O)c1-c1ccc(OC)c(S(=O)(=O)N2CCC(C)CC2)c1,420.15987,[M-H]-,45.0,val,CCc1noc(NC(C)=O)c1-c1ccc(OC)c(S(=O)(=O)N2CCC(C)CC2)c1 +484617,CCc1noc(NC(C)=O)c1-c1ccc(OC)c(S(=O)(=O)N2CCC(C)CC2)c1,420.15987,[M-H]-,60.0,val,CCc1noc(NC(C)=O)c1-c1ccc(OC)c(S(=O)(=O)N2CCC(C)CC2)c1 +484618,CCc1noc(NC(C)=O)c1-c1ccc(OC)c(S(=O)(=O)N2CCC(C)CC2)c1,420.15987,[M-H]-,20.0,val,CCc1noc(NC(C)=O)c1-c1ccc(OC)c(S(=O)(=O)N2CCC(C)CC2)c1 +484619,CCc1noc(NC(C)=O)c1-c1ccc(OC)c(S(=O)(=O)N2CCC(C)CC2)c1,420.15987,[M-H]-,45.0,val,CCc1noc(NC(C)=O)c1-c1ccc(OC)c(S(=O)(=O)N2CCC(C)CC2)c1 +484620,CCc1noc(NC(C)=O)c1-c1ccc(OC)c(S(=O)(=O)N2CCC(C)CC2)c1,420.15987,[M-H]-,60.0,val,CCc1noc(NC(C)=O)c1-c1ccc(OC)c(S(=O)(=O)N2CCC(C)CC2)c1 +484621,CCc1noc(NC(C)=O)c1-c1ccc(OC)c(S(=O)(=O)N2CCC(C)CC2)c1,420.15987,[M-H]-,20.0,val,CCc1noc(NC(C)=O)c1-c1ccc(OC)c(S(=O)(=O)N2CCC(C)CC2)c1 +484622,CCc1noc(NC(C)=O)c1-c1ccc(OC)c(S(=O)(=O)N2CCC(C)CC2)c1,456.13654,[M+Cl]-,20.0,val,CCc1noc(NC(C)=O)c1-c1ccc(OC)c(S(=O)(=O)N2CCC(C)CC2)c1 +484623,CCc1noc(NC(C)=O)c1-c1ccc(OC)c(S(=O)(=O)N2CCC(C)CC2)c1,456.13654,[M+Cl]-,20.0,val,CCc1noc(NC(C)=O)c1-c1ccc(OC)c(S(=O)(=O)N2CCC(C)CC2)c1 +484624,CCc1noc(NC(C)=O)c1-c1ccc(OC)c(S(=O)(=O)N2CCC(C)CC2)c1,456.13654,[M+Cl]-,60.0,val,CCc1noc(NC(C)=O)c1-c1ccc(OC)c(S(=O)(=O)N2CCC(C)CC2)c1 +484625,CC1Oc2ccc(S(=O)(=O)N3CCC(C(=O)NC4CCCC4)CC3)cc2NC1=O,420.15987,[M-H]-,20.0,val,CC1Oc2ccc(S(=O)(=O)N3CCC(C(=O)NC4CCCC4)CC3)cc2NC1=O +484626,CC1Oc2ccc(S(=O)(=O)N3CCC(C(=O)NC4CCCC4)CC3)cc2NC1=O,420.15987,[M-H]-,20.0,val,CC1Oc2ccc(S(=O)(=O)N3CCC(C(=O)NC4CCCC4)CC3)cc2NC1=O +484627,CC1Oc2ccc(S(=O)(=O)N3CCC(C(=O)NC4CCCC4)CC3)cc2NC1=O,420.15987,[M-H]-,60.0,val,CC1Oc2ccc(S(=O)(=O)N3CCC(C(=O)NC4CCCC4)CC3)cc2NC1=O +484628,CC1Oc2ccc(S(=O)(=O)N3CCC(C(=O)NC4CCCC4)CC3)cc2NC1=O,420.15987,[M-H]-,60.0,val,CC1Oc2ccc(S(=O)(=O)N3CCC(C(=O)NC4CCCC4)CC3)cc2NC1=O +484629,CC1Oc2ccc(S(=O)(=O)N3CCC(C(=O)NC4CCCC4)CC3)cc2NC1=O,466.16534,[M+FA]-,20.0,val,CC1Oc2ccc(S(=O)(=O)N3CCC(C(=O)NC4CCCC4)CC3)cc2NC1=O +484630,CC1Oc2ccc(S(=O)(=O)N3CCC(C(=O)NC4CCCC4)CC3)cc2NC1=O,466.16534,[M+FA]-,20.0,val,CC1Oc2ccc(S(=O)(=O)N3CCC(C(=O)NC4CCCC4)CC3)cc2NC1=O +484631,CC1Oc2ccc(S(=O)(=O)N3CCC(C(=O)NC4CCCC4)CC3)cc2NC1=O,466.16534,[M+FA]-,60.0,val,CC1Oc2ccc(S(=O)(=O)N3CCC(C(=O)NC4CCCC4)CC3)cc2NC1=O +484632,CC1Oc2ccc(S(=O)(=O)N3CCC(C(=O)NC4CCCC4)CC3)cc2NC1=O,466.16534,[M+FA]-,15.0,val,CC1Oc2ccc(S(=O)(=O)N3CCC(C(=O)NC4CCCC4)CC3)cc2NC1=O +484633,CC1Oc2ccc(S(=O)(=O)N3CCC(C(=O)NC4CCCC4)CC3)cc2NC1=O,466.16534,[M+FA]-,20.0,val,CC1Oc2ccc(S(=O)(=O)N3CCC(C(=O)NC4CCCC4)CC3)cc2NC1=O +484634,COc1ccc(OC)c(NC(=O)c2cc(S(=O)(=O)N3CCCC(C)C3)cn2C)c1,422.17442,[M+H]+,20.0,val,COc1ccc(OC)c(NC(=O)c2cc(S(=O)(=O)N3CCCC(C)C3)cn2C)c1 +484635,COc1ccc(OC)c(NC(=O)c2cc(S(=O)(=O)N3CCCC(C)C3)cn2C)c1,422.17442,[M+H]+,20.0,val,COc1ccc(OC)c(NC(=O)c2cc(S(=O)(=O)N3CCCC(C)C3)cn2C)c1 +484636,COc1ccc(OC)c(NC(=O)c2cc(S(=O)(=O)N3CCCC(C)C3)cn2C)c1,422.17442,[M+H]+,60.0,val,COc1ccc(OC)c(NC(=O)c2cc(S(=O)(=O)N3CCCC(C)C3)cn2C)c1 +484637,COc1ccc(OC)c(NC(=O)c2cc(S(=O)(=O)N3CCCC(C)C3)cn2C)c1,422.17442,[M+H]+,30.0,val,COc1ccc(OC)c(NC(=O)c2cc(S(=O)(=O)N3CCCC(C)C3)cn2C)c1 +484638,COc1ccc(OC)c(NC(=O)c2cc(S(=O)(=O)N3CCCC(C)C3)cn2C)c1,422.17442,[M+H]+,20.0,val,COc1ccc(OC)c(NC(=O)c2cc(S(=O)(=O)N3CCCC(C)C3)cn2C)c1 +484639,CCc1noc(NC(C)=O)c1-c1ccc(OC)c(S(=O)(=O)N2CCC(C)CC2)c1,422.17442,[M+H]+,20.0,val,CCc1noc(NC(C)=O)c1-c1ccc(OC)c(S(=O)(=O)N2CCC(C)CC2)c1 +484640,CCc1noc(NC(C)=O)c1-c1ccc(OC)c(S(=O)(=O)N2CCC(C)CC2)c1,422.17442,[M+H]+,20.0,val,CCc1noc(NC(C)=O)c1-c1ccc(OC)c(S(=O)(=O)N2CCC(C)CC2)c1 +484641,CCc1noc(NC(C)=O)c1-c1ccc(OC)c(S(=O)(=O)N2CCC(C)CC2)c1,422.17442,[M+H]+,60.0,val,CCc1noc(NC(C)=O)c1-c1ccc(OC)c(S(=O)(=O)N2CCC(C)CC2)c1 +484642,CCc1noc(NC(C)=O)c1-c1ccc(OC)c(S(=O)(=O)N2CCC(C)CC2)c1,422.17442,[M+H]+,30.0,val,CCc1noc(NC(C)=O)c1-c1ccc(OC)c(S(=O)(=O)N2CCC(C)CC2)c1 +484643,CCc1noc(NC(C)=O)c1-c1ccc(OC)c(S(=O)(=O)N2CCC(C)CC2)c1,422.17442,[M+H]+,20.0,val,CCc1noc(NC(C)=O)c1-c1ccc(OC)c(S(=O)(=O)N2CCC(C)CC2)c1 +484644,CCc1noc(NC(C)=O)c1-c1ccc(OC)c(S(=O)(=O)N2CCC(C)CC2)c1,422.17442,[M+H]+,60.0,val,CCc1noc(NC(C)=O)c1-c1ccc(OC)c(S(=O)(=O)N2CCC(C)CC2)c1 +484645,CCc1noc(NC(C)=O)c1-c1ccc(OC)c(S(=O)(=O)N2CCC(C)CC2)c1,422.17442,[M+H]+,30.0,val,CCc1noc(NC(C)=O)c1-c1ccc(OC)c(S(=O)(=O)N2CCC(C)CC2)c1 +484646,CCc1noc(NC(C)=O)c1-c1ccc(OC)c(S(=O)(=O)N2CCC(C)CC2)c1,422.17442,[M+H]+,20.0,val,CCc1noc(NC(C)=O)c1-c1ccc(OC)c(S(=O)(=O)N2CCC(C)CC2)c1 +484647,CC1Oc2ccc(S(=O)(=O)N3CCC(C(=O)NC4CCCC4)CC3)cc2NC1=O,422.17442,[M+H]+,20.0,val,CC1Oc2ccc(S(=O)(=O)N3CCC(C(=O)NC4CCCC4)CC3)cc2NC1=O +484648,CC1Oc2ccc(S(=O)(=O)N3CCC(C(=O)NC4CCCC4)CC3)cc2NC1=O,422.17442,[M+H]+,20.0,val,CC1Oc2ccc(S(=O)(=O)N3CCC(C(=O)NC4CCCC4)CC3)cc2NC1=O +484649,CC1Oc2ccc(S(=O)(=O)N3CCC(C(=O)NC4CCCC4)CC3)cc2NC1=O,422.17442,[M+H]+,60.0,val,CC1Oc2ccc(S(=O)(=O)N3CCC(C(=O)NC4CCCC4)CC3)cc2NC1=O +484650,CC1Oc2ccc(S(=O)(=O)N3CCC(C(=O)NC4CCCC4)CC3)cc2NC1=O,422.17442,[M+H]+,30.0,val,CC1Oc2ccc(S(=O)(=O)N3CCC(C(=O)NC4CCCC4)CC3)cc2NC1=O +484651,CC1Oc2ccc(S(=O)(=O)N3CCC(C(=O)NC4CCCC4)CC3)cc2NC1=O,422.17442,[M+H]+,20.0,val,CC1Oc2ccc(S(=O)(=O)N3CCC(C(=O)NC4CCCC4)CC3)cc2NC1=O +484652,CC1Oc2ccc(S(=O)(=O)N3CCC(C(=O)NC4CCCC4)CC3)cc2NC1=O,422.17442,[M+H]+,60.0,val,CC1Oc2ccc(S(=O)(=O)N3CCC(C(=O)NC4CCCC4)CC3)cc2NC1=O +484653,CC1Oc2ccc(S(=O)(=O)N3CCC(C(=O)NC4CCCC4)CC3)cc2NC1=O,422.17442,[M+H]+,30.0,val,CC1Oc2ccc(S(=O)(=O)N3CCC(C(=O)NC4CCCC4)CC3)cc2NC1=O +484654,CC1Oc2ccc(S(=O)(=O)N3CCC(C(=O)NC4CCCC4)CC3)cc2NC1=O,422.17442,[M+H]+,20.0,val,CC1Oc2ccc(S(=O)(=O)N3CCC(C(=O)NC4CCCC4)CC3)cc2NC1=O +484655,COc1ccc(OC)c(CNC(=O)c2[nH]c(C)c(S(=O)(=O)N3CCCC3)c2C)c1,422.17442,[M+H]+,20.0,val,COc1ccc(OC)c(CNC(=O)c2[nH]c(C)c(S(=O)(=O)N3CCCC3)c2C)c1 +484656,COc1ccc(OC)c(CNC(=O)c2[nH]c(C)c(S(=O)(=O)N3CCCC3)c2C)c1,422.17442,[M+H]+,20.0,val,COc1ccc(OC)c(CNC(=O)c2[nH]c(C)c(S(=O)(=O)N3CCCC3)c2C)c1 +484657,COc1ccc(OC)c(CNC(=O)c2[nH]c(C)c(S(=O)(=O)N3CCCC3)c2C)c1,422.17442,[M+H]+,15.0,val,COc1ccc(OC)c(CNC(=O)c2[nH]c(C)c(S(=O)(=O)N3CCCC3)c2C)c1 +484658,COc1ccc(OC)c(CNC(=O)c2[nH]c(C)c(S(=O)(=O)N3CCCC3)c2C)c1,422.17442,[M+H]+,60.0,val,COc1ccc(OC)c(CNC(=O)c2[nH]c(C)c(S(=O)(=O)N3CCCC3)c2C)c1 +484659,COc1ccc(OC)c(CNC(=O)c2[nH]c(C)c(S(=O)(=O)N3CCCC3)c2C)c1,422.17442,[M+H]+,30.0,val,COc1ccc(OC)c(CNC(=O)c2[nH]c(C)c(S(=O)(=O)N3CCCC3)c2C)c1 +484660,COc1ccc(OC)c(CNC(=O)c2[nH]c(C)c(S(=O)(=O)N3CCCC3)c2C)c1,422.17442,[M+H]+,20.0,val,COc1ccc(OC)c(CNC(=O)c2[nH]c(C)c(S(=O)(=O)N3CCCC3)c2C)c1 +484661,COc1ccc(OC)c(CNC(=O)c2[nH]c(C)c(S(=O)(=O)N3CCCC3)c2C)c1,422.17442,[M+H]+,20.0,val,COc1ccc(OC)c(CNC(=O)c2[nH]c(C)c(S(=O)(=O)N3CCCC3)c2C)c1 +484662,COc1ccc(OC)c(CNC(=O)c2[nH]c(C)c(S(=O)(=O)N3CCCC3)c2C)c1,422.17442,[M+H]+,60.0,val,COc1ccc(OC)c(CNC(=O)c2[nH]c(C)c(S(=O)(=O)N3CCCC3)c2C)c1 +484663,CCC1Oc2ccc(S(=O)(=O)N3CCC(C(=O)N4CCCC4)CC3)cc2NC1=O,422.17442,[M+H]+,20.0,val,CCC1Oc2ccc(S(=O)(=O)N3CCC(C(=O)N4CCCC4)CC3)cc2NC1=O +484664,CCC1Oc2ccc(S(=O)(=O)N3CCC(C(=O)N4CCCC4)CC3)cc2NC1=O,422.17442,[M+H]+,20.0,val,CCC1Oc2ccc(S(=O)(=O)N3CCC(C(=O)N4CCCC4)CC3)cc2NC1=O +484665,CCC1Oc2ccc(S(=O)(=O)N3CCC(C(=O)N4CCCC4)CC3)cc2NC1=O,422.17442,[M+H]+,60.0,val,CCC1Oc2ccc(S(=O)(=O)N3CCC(C(=O)N4CCCC4)CC3)cc2NC1=O +484666,CCC1Oc2ccc(S(=O)(=O)N3CCC(C(=O)N4CCCC4)CC3)cc2NC1=O,422.17442,[M+H]+,30.0,val,CCC1Oc2ccc(S(=O)(=O)N3CCC(C(=O)N4CCCC4)CC3)cc2NC1=O +484667,CCC1Oc2ccc(S(=O)(=O)N3CCC(C(=O)N4CCCC4)CC3)cc2NC1=O,422.17442,[M+H]+,20.0,val,CCC1Oc2ccc(S(=O)(=O)N3CCC(C(=O)N4CCCC4)CC3)cc2NC1=O +484668,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1C(=O)N(C)C[C@H]1C(=O)O,404.18271,[M-H]-,20.0,val,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1C(=O)N(C)C[C@H]1C(=O)O +484669,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1C(=O)N(C)C[C@H]1C(=O)O,404.18271,[M-H]-,20.0,val,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1C(=O)N(C)C[C@H]1C(=O)O +484670,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1C(=O)N(C)C[C@H]1C(=O)O,404.18271,[M-H]-,60.0,val,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1C(=O)N(C)C[C@H]1C(=O)O +484671,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1C(=O)N(C)C[C@H]1C(=O)O,404.18271,[M-H]-,30.0,val,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1C(=O)N(C)C[C@H]1C(=O)O +484672,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1C(=O)N(C)C[C@H]1C(=O)O,404.18271,[M-H]-,20.0,val,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1C(=O)N(C)C[C@H]1C(=O)O +484673,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1C(=O)N(C)C[C@H]1C(=O)O,406.19726,[M+H]+,20.0,val,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1C(=O)N(C)C[C@H]1C(=O)O +484674,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1C(=O)N(C)C[C@H]1C(=O)O,406.19726,[M+H]+,20.0,val,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1C(=O)N(C)C[C@H]1C(=O)O +484675,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1C(=O)N(C)C[C@H]1C(=O)O,406.19726,[M+H]+,60.0,val,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1C(=O)N(C)C[C@H]1C(=O)O +484676,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1C(=O)N(C)C[C@H]1C(=O)O,406.19726,[M+H]+,30.0,val,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1C(=O)N(C)C[C@H]1C(=O)O +484677,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1C(=O)N(C)C[C@H]1C(=O)O,406.19726,[M+H]+,20.0,val,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1C(=O)N(C)C[C@H]1C(=O)O +484678,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1C(=O)N(C)C[C@H]1C(=O)O,406.19726,[M+H]+,60.0,val,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1C(=O)N(C)C[C@H]1C(=O)O +484679,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1C(=O)N(C)C[C@H]1C(=O)O,406.19726,[M+H]+,30.0,val,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1C(=O)N(C)C[C@H]1C(=O)O +484680,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1C(=O)N(C)C[C@H]1C(=O)O,406.19726,[M+H]+,20.0,val,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1C(=O)N(C)C[C@H]1C(=O)O +484681,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1C(=O)N(C)C[C@H]1C(=O)O,404.18271,[M-H]-,20.0,val,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1C(=O)N(C)C[C@H]1C(=O)O +484682,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1C(=O)N(C)C[C@H]1C(=O)O,404.18271,[M-H]-,20.0,val,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1C(=O)N(C)C[C@H]1C(=O)O +484683,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1C(=O)N(C)C[C@H]1C(=O)O,404.18271,[M-H]-,60.0,val,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1C(=O)N(C)C[C@H]1C(=O)O +484684,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1C(=O)N(C)C[C@H]1C(=O)O,404.18271,[M-H]-,30.0,val,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1C(=O)N(C)C[C@H]1C(=O)O +484685,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1C(=O)N(C)C[C@H]1C(=O)O,404.18271,[M-H]-,20.0,val,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1C(=O)N(C)C[C@H]1C(=O)O +484686,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1C(=O)N(C)C[C@H]1C(=O)O,404.18271,[M-H]-,60.0,val,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1C(=O)N(C)C[C@H]1C(=O)O +484687,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1C(=O)N(C)C[C@H]1C(=O)O,404.18271,[M-H]-,30.0,val,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1C(=O)N(C)C[C@H]1C(=O)O +484688,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1C(=O)N(C)C[C@H]1C(=O)O,404.18271,[M-H]-,20.0,val,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1C(=O)N(C)C[C@H]1C(=O)O +484689,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1C(=O)N(C)C[C@H]1C(=O)O,406.19726,[M+H]+,20.0,val,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1C(=O)N(C)C[C@H]1C(=O)O +484690,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1C(=O)N(C)C[C@H]1C(=O)O,406.19726,[M+H]+,20.0,val,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1C(=O)N(C)C[C@H]1C(=O)O +484691,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1C(=O)N(C)C[C@H]1C(=O)O,406.19726,[M+H]+,60.0,val,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1C(=O)N(C)C[C@H]1C(=O)O +484692,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1C(=O)N(C)C[C@H]1C(=O)O,406.19726,[M+H]+,30.0,val,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1C(=O)N(C)C[C@H]1C(=O)O +484693,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1C(=O)N(C)C[C@H]1C(=O)O,406.19726,[M+H]+,20.0,val,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1C(=O)N(C)C[C@H]1C(=O)O +484694,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1C(=O)N(C)C[C@H]1C(=O)O,406.19726,[M+H]+,60.0,val,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1C(=O)N(C)C[C@H]1C(=O)O +484695,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1C(=O)N(C)C[C@H]1C(=O)O,406.19726,[M+H]+,30.0,val,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1C(=O)N(C)C[C@H]1C(=O)O +484696,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1C(=O)N(C)C[C@H]1C(=O)O,406.19726,[M+H]+,20.0,val,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1C(=O)N(C)C[C@H]1C(=O)O +484697,CCOC(=O)c1c(C)c2c(cccc2OCC(O)CN2CCCCC2)o1,362.1962,[M+H]+,20.0,val,CCOC(=O)c1oc2cccc(OCC(O)CN3CCCCC3)c2c1C +484698,CCOC(=O)c1c(C)c2c(cccc2OCC(O)CN2CCCCC2)o1,362.1962,[M+H]+,20.0,val,CCOC(=O)c1oc2cccc(OCC(O)CN3CCCCC3)c2c1C +484699,CCOC(=O)c1c(C)c2c(cccc2OCC(O)CN2CCCCC2)o1,362.1962,[M+H]+,60.0,val,CCOC(=O)c1oc2cccc(OCC(O)CN3CCCCC3)c2c1C +484700,CCOC(=O)c1c(C)c2c(cccc2OCC(O)CN2CCCCC2)o1,362.1962,[M+H]+,20.0,val,CCOC(=O)c1oc2cccc(OCC(O)CN3CCCCC3)c2c1C +484701,CCOC(=O)c1c(C)c2c(cccc2OCC(O)CN2CCCCC2)o1,362.1962,[M+H]+,45.0,val,CCOC(=O)c1oc2cccc(OCC(O)CN3CCCCC3)c2c1C +484702,CCOC(=O)c1c(C)c2c(cccc2OCC(O)CN2CCCCC2)o1,362.1962,[M+H]+,60.0,val,CCOC(=O)c1oc2cccc(OCC(O)CN3CCCCC3)c2c1C +484703,CCOC(=O)c1c(C)c2c(cccc2OCC(O)CN2CCCCC2)o1,362.1962,[M+H]+,20.0,val,CCOC(=O)c1oc2cccc(OCC(O)CN3CCCCC3)c2c1C +484704,CCOC(=O)c1c(C)c2c(cccc2OCC(O)CN2CCCCC2)o1,362.1962,[M+H]+,45.0,val,CCOC(=O)c1oc2cccc(OCC(O)CN3CCCCC3)c2c1C +484705,CCCCc1cc(=O)oc2c1ccc(O)c2CN[C@H](C(=O)O)[C@H](C)CC,362.1962,[M+H]+,30.0,val,CCCCc1cc(=O)oc2c(CN[C@H](C(=O)O)[C@H](C)CC)c(O)ccc12 +484706,CCCCc1cc(=O)oc2c1ccc(O)c2CN[C@H](C(=O)O)[C@H](C)CC,362.1962,[M+H]+,30.0,val,CCCCc1cc(=O)oc2c(CN[C@H](C(=O)O)[C@H](C)CC)c(O)ccc12 +484707,CCCCc1cc(=O)oc2c1ccc(O)c2CN[C@H](C(=O)O)[C@H](C)CC,362.1962,[M+H]+,20.0,val,CCCCc1cc(=O)oc2c(CN[C@H](C(=O)O)[C@H](C)CC)c(O)ccc12 +484708,CCCCc1cc(=O)oc2c1ccc(O)c2CN[C@H](C(=O)O)[C@H](C)CC,362.1962,[M+H]+,60.0,val,CCCCc1cc(=O)oc2c(CN[C@H](C(=O)O)[C@H](C)CC)c(O)ccc12 +484709,CCCCc1cc(=O)oc2c1ccc(O)c2CN[C@H](C(=O)O)[C@H](C)CC,362.1962,[M+H]+,30.0,val,CCCCc1cc(=O)oc2c(CN[C@H](C(=O)O)[C@H](C)CC)c(O)ccc12 +484710,O=C(NCC(=O)N1CCC(CCN2CCOCC2)CC1)c1cc(Cl)ccc1,428.15132,[M+Cl]-,15.0,val,O=C(NCC(=O)N1CCC(CCN2CCOCC2)CC1)c1cccc(Cl)c1 +484711,CC(=O)N1CCN(C(=O)NCCc2ccc(Cl)cc2)CCC12CCOCC2,428.15132,[M+Cl]-,20.0,val,CC(=O)N1CCN(C(=O)NCCc2ccc(Cl)cc2)CCC12CCOCC2 +484712,CC(=O)N1CCN(C(=O)NCCc2ccc(Cl)cc2)CCC12CCOCC2,428.15132,[M+Cl]-,60.0,val,CC(=O)N1CCN(C(=O)NCCc2ccc(Cl)cc2)CCC12CCOCC2 +484713,CC(=O)N1CCN(C(=O)NCCc2ccc(Cl)cc2)CCC12CCOCC2,428.15132,[M+Cl]-,15.0,val,CC(=O)N1CCN(C(=O)NCCc2ccc(Cl)cc2)CCC12CCOCC2 +484714,CC(=O)N1CCN(C(=O)NCCc2ccc(Cl)cc2)CCC12CCOCC2,438.18012,[M+FA]-,20.0,val,CC(=O)N1CCN(C(=O)NCCc2ccc(Cl)cc2)CCC12CCOCC2 +484715,CC(=O)N1CCN(C(=O)NCCc2ccc(Cl)cc2)CCC12CCOCC2,438.18012,[M+FA]-,20.0,val,CC(=O)N1CCN(C(=O)NCCc2ccc(Cl)cc2)CCC12CCOCC2 +484716,CC(=O)N1CCN(C(=O)NCCc2ccc(Cl)cc2)CCC12CCOCC2,438.18012,[M+FA]-,60.0,val,CC(=O)N1CCN(C(=O)NCCc2ccc(Cl)cc2)CCC12CCOCC2 +484717,CC(=O)N1CCN(C(=O)NCCc2ccc(Cl)cc2)CCC12CCOCC2,438.18012,[M+FA]-,15.0,val,CC(=O)N1CCN(C(=O)NCCc2ccc(Cl)cc2)CCC12CCOCC2 +484718,CC(=O)N1CCN(C(=O)NCCc2ccc(Cl)cc2)CCC12CCOCC2,438.18012,[M+FA]-,20.0,val,CC(=O)N1CCN(C(=O)NCCc2ccc(Cl)cc2)CCC12CCOCC2 +484719,CC(=O)N1CCN(C(=O)NCCc2ccc(Cl)cc2)CCC12CCOCC2,438.18012,[M+FA]-,60.0,val,CC(=O)N1CCN(C(=O)NCCc2ccc(Cl)cc2)CCC12CCOCC2 +484720,CC(=O)N1CCN(C(=O)NCCc2ccc(Cl)cc2)CCC12CCOCC2,438.18012,[M+FA]-,15.0,val,CC(=O)N1CCN(C(=O)NCCc2ccc(Cl)cc2)CCC12CCOCC2 +484721,CC(=O)N1CCN(C(=O)NCCc2ccc(Cl)cc2)CCC12CCOCC2,438.18012,[M+FA]-,20.0,val,CC(=O)N1CCN(C(=O)NCCc2ccc(Cl)cc2)CCC12CCOCC2 +484722,CC(=O)N1CCC(CNC(=O)N2CCC(O)(Cc3cc(Cl)ccc3)C2)CC1,438.18012,[M+FA]-,20.0,val,CC(=O)N1CCC(CNC(=O)N2CCC(O)(Cc3cccc(Cl)c3)C2)CC1 +484723,CC(=O)N1CCC(CNC(=O)N2CCC(O)(Cc3cc(Cl)ccc3)C2)CC1,438.18012,[M+FA]-,20.0,val,CC(=O)N1CCC(CNC(=O)N2CCC(O)(Cc3cccc(Cl)c3)C2)CC1 +484724,CC(=O)N1CCC(CNC(=O)N2CCC(O)(Cc3cc(Cl)ccc3)C2)CC1,438.18012,[M+FA]-,60.0,val,CC(=O)N1CCC(CNC(=O)N2CCC(O)(Cc3cccc(Cl)c3)C2)CC1 +484725,CC(=O)N1CCC(CNC(=O)N2CCC(O)(Cc3cc(Cl)ccc3)C2)CC1,438.18012,[M+FA]-,15.0,val,CC(=O)N1CCC(CNC(=O)N2CCC(O)(Cc3cccc(Cl)c3)C2)CC1 +484726,CC(=O)N1CCC(CNC(=O)N2CCC(O)(Cc3cc(Cl)ccc3)C2)CC1,438.18012,[M+FA]-,20.0,val,CC(=O)N1CCC(CNC(=O)N2CCC(O)(Cc3cccc(Cl)c3)C2)CC1 +484727,CC(=O)N1CCC(CNC(=O)N2CCC(O)(Cc3cc(Cl)ccc3)C2)CC1,438.18012,[M+FA]-,60.0,val,CC(=O)N1CCC(CNC(=O)N2CCC(O)(Cc3cccc(Cl)c3)C2)CC1 +484728,CC(=O)N1CCC(CNC(=O)N2CCC(O)(Cc3cc(Cl)ccc3)C2)CC1,438.18012,[M+FA]-,15.0,val,CC(=O)N1CCC(CNC(=O)N2CCC(O)(Cc3cccc(Cl)c3)C2)CC1 +484729,CC(=O)N1CCC(CNC(=O)N2CCC(O)(Cc3cc(Cl)ccc3)C2)CC1,438.18012,[M+FA]-,20.0,val,CC(=O)N1CCC(CNC(=O)N2CCC(O)(Cc3cccc(Cl)c3)C2)CC1 +484730,O=C(NCC(=O)N1CCC(CCN2CCOCC2)CC1)c1cc(Cl)ccc1,394.18919,[M+H]+,20.0,val,O=C(NCC(=O)N1CCC(CCN2CCOCC2)CC1)c1cccc(Cl)c1 +484731,O=C(NCC(=O)N1CCC(CCN2CCOCC2)CC1)c1cc(Cl)ccc1,394.18919,[M+H]+,20.0,val,O=C(NCC(=O)N1CCC(CCN2CCOCC2)CC1)c1cccc(Cl)c1 +484732,O=C(NCC(=O)N1CCC(CCN2CCOCC2)CC1)c1cc(Cl)ccc1,394.18919,[M+H]+,30.0,val,O=C(NCC(=O)N1CCC(CCN2CCOCC2)CC1)c1cccc(Cl)c1 +484733,O=C(NCC(=O)N1CCC(CCN2CCOCC2)CC1)c1cc(Cl)ccc1,394.18919,[M+H]+,60.0,val,O=C(NCC(=O)N1CCC(CCN2CCOCC2)CC1)c1cccc(Cl)c1 +484734,O=C(NCC(=O)N1CCC(CCN2CCOCC2)CC1)c1cc(Cl)ccc1,394.18919,[M+H]+,20.0,val,O=C(NCC(=O)N1CCC(CCN2CCOCC2)CC1)c1cccc(Cl)c1 +484735,O=C(NCC(=O)N1CCC(CCN2CCOCC2)CC1)c1cc(Cl)ccc1,394.18919,[M+H]+,45.0,val,O=C(NCC(=O)N1CCC(CCN2CCOCC2)CC1)c1cccc(Cl)c1 +484736,O=C(NCC(=O)N1CCC(CCN2CCOCC2)CC1)c1cc(Cl)ccc1,394.18919,[M+H]+,60.0,val,O=C(NCC(=O)N1CCC(CCN2CCOCC2)CC1)c1cccc(Cl)c1 +484737,O=C(NCC(=O)N1CCC(CCN2CCOCC2)CC1)c1cc(Cl)ccc1,394.18919,[M+H]+,20.0,val,O=C(NCC(=O)N1CCC(CCN2CCOCC2)CC1)c1cccc(Cl)c1 +484738,CC(=O)N1CCN(C(=O)NCCc2ccc(Cl)cc2)CCC12CCOCC2,394.18919,[M+H]+,20.0,val,CC(=O)N1CCN(C(=O)NCCc2ccc(Cl)cc2)CCC12CCOCC2 +484739,CC(=O)N1CCN(C(=O)NCCc2ccc(Cl)cc2)CCC12CCOCC2,394.18919,[M+H]+,20.0,val,CC(=O)N1CCN(C(=O)NCCc2ccc(Cl)cc2)CCC12CCOCC2 +484740,CC(=O)N1CCN(C(=O)NCCc2ccc(Cl)cc2)CCC12CCOCC2,394.18919,[M+H]+,60.0,val,CC(=O)N1CCN(C(=O)NCCc2ccc(Cl)cc2)CCC12CCOCC2 +484741,CC(=O)N1CCN(C(=O)NCCc2ccc(Cl)cc2)CCC12CCOCC2,394.18919,[M+H]+,30.0,val,CC(=O)N1CCN(C(=O)NCCc2ccc(Cl)cc2)CCC12CCOCC2 +484742,CC(=O)N1CCN(C(=O)NCCc2ccc(Cl)cc2)CCC12CCOCC2,394.18919,[M+H]+,20.0,val,CC(=O)N1CCN(C(=O)NCCc2ccc(Cl)cc2)CCC12CCOCC2 +484743,CC(=O)N1CCC(CNC(=O)N2CCC(O)(Cc3cc(Cl)ccc3)C2)CC1,394.18919,[M+H]+,20.0,val,CC(=O)N1CCC(CNC(=O)N2CCC(O)(Cc3cccc(Cl)c3)C2)CC1 +484744,CC(=O)N1CCC(CNC(=O)N2CCC(O)(Cc3cc(Cl)ccc3)C2)CC1,394.18919,[M+H]+,20.0,val,CC(=O)N1CCC(CNC(=O)N2CCC(O)(Cc3cccc(Cl)c3)C2)CC1 +484745,CC(=O)N1CCC(CNC(=O)N2CCC(O)(Cc3cc(Cl)ccc3)C2)CC1,394.18919,[M+H]+,60.0,val,CC(=O)N1CCC(CNC(=O)N2CCC(O)(Cc3cccc(Cl)c3)C2)CC1 +484746,CC(=O)N1CCC(CNC(=O)N2CCC(O)(Cc3cc(Cl)ccc3)C2)CC1,394.18919,[M+H]+,30.0,val,CC(=O)N1CCC(CNC(=O)N2CCC(O)(Cc3cccc(Cl)c3)C2)CC1 +484747,CC(=O)N1CCC(CNC(=O)N2CCC(O)(Cc3cc(Cl)ccc3)C2)CC1,394.18919,[M+H]+,20.0,val,CC(=O)N1CCC(CNC(=O)N2CCC(O)(Cc3cccc(Cl)c3)C2)CC1 +484748,CC(=O)N1CCC(CNC(=O)N2CCC(O)(Cc3cc(Cl)ccc3)C2)CC1,394.18919,[M+H]+,60.0,val,CC(=O)N1CCC(CNC(=O)N2CCC(O)(Cc3cccc(Cl)c3)C2)CC1 +484749,CC(=O)N1CCC(CNC(=O)N2CCC(O)(Cc3cc(Cl)ccc3)C2)CC1,394.18919,[M+H]+,30.0,val,CC(=O)N1CCC(CNC(=O)N2CCC(O)(Cc3cccc(Cl)c3)C2)CC1 +484750,CC(=O)N1CCC(CNC(=O)N2CCC(O)(Cc3cc(Cl)ccc3)C2)CC1,394.18919,[M+H]+,20.0,val,CC(=O)N1CCC(CNC(=O)N2CCC(O)(Cc3cccc(Cl)c3)C2)CC1 +484751,CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCc1ccc(O)cc1,391.18746,[M-H]-,20.0,val,CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCc1ccc(O)cc1 +484752,CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCc1ccc(O)cc1,391.18746,[M-H]-,20.0,val,CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCc1ccc(O)cc1 +484753,CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCc1ccc(O)cc1,391.18746,[M-H]-,60.0,val,CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCc1ccc(O)cc1 +484754,CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCc1ccc(O)cc1,391.18746,[M-H]-,30.0,val,CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCc1ccc(O)cc1 +484755,CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCc1ccc(O)cc1,391.18746,[M-H]-,20.0,val,CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCc1ccc(O)cc1 +484756,CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCc1ccc(O)cc1,427.16414,[M+Cl]-,15.0,val,CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCc1ccc(O)cc1 +484757,CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCc1ccc(O)cc1,427.16414,[M+Cl]-,15.0,val,CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCc1ccc(O)cc1 +484758,CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCc1ccc(O)cc1,427.16414,[M+Cl]-,20.0,val,CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCc1ccc(O)cc1 +484759,CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCc1ccc(O)cc1,427.16414,[M+Cl]-,60.0,val,CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCc1ccc(O)cc1 +484760,CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCc1ccc(O)cc1,427.16414,[M+Cl]-,15.0,val,CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCc1ccc(O)cc1 +484761,CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCc1ccc(O)cc1,437.19294,[M+FA]-,20.0,val,CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCc1ccc(O)cc1 +484762,CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCc1ccc(O)cc1,437.19294,[M+FA]-,20.0,val,CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCc1ccc(O)cc1 +484763,CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCc1ccc(O)cc1,437.19294,[M+FA]-,60.0,val,CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCc1ccc(O)cc1 +484764,CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCc1ccc(O)cc1,437.19294,[M+FA]-,15.0,val,CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCc1ccc(O)cc1 +484765,CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCc1ccc(O)cc1,437.19294,[M+FA]-,20.0,val,CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCc1ccc(O)cc1 +484766,CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCc1ccc(O)cc1,393.20201,[M+H]+,20.0,val,CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCc1ccc(O)cc1 +484767,CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCc1ccc(O)cc1,393.20201,[M+H]+,20.0,val,CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCc1ccc(O)cc1 +484768,CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCc1ccc(O)cc1,393.20201,[M+H]+,60.0,val,CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCc1ccc(O)cc1 +484769,CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCc1ccc(O)cc1,393.20201,[M+H]+,30.0,val,CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCc1ccc(O)cc1 +484770,CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCc1ccc(O)cc1,393.20201,[M+H]+,20.0,val,CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCc1ccc(O)cc1 +484771,OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC/C=C/c3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O,473.16645,[M+FA]-,20.0,val,OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC/C=C/c3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O +484772,OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC/C=C/c3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O,473.16645,[M+FA]-,20.0,val,OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC/C=C/c3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O +484773,OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC/C=C/c3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O,473.16645,[M+FA]-,60.0,val,OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC/C=C/c3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O +484774,OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC/C=C/c3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O,473.16645,[M+FA]-,30.0,val,OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC/C=C/c3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O +484775,OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC/C=C/c3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O,473.16645,[M+FA]-,20.0,val,OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC/C=C/c3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O +484776,CC(O)(CC(=O)O)CC(=O)O[C@@H]1[C@@H](O)[C@H](OCCc2ccccc2)O[C@H](CO)[C@H]1O,427.16097,[M-H]-,20.0,val,CC(O)(CC(=O)O)CC(=O)O[C@@H]1[C@@H](O)[C@H](OCCc2ccccc2)O[C@H](CO)[C@H]1O +484777,CC(O)(CC(=O)O)CC(=O)O[C@@H]1[C@@H](O)[C@H](OCCc2ccccc2)O[C@H](CO)[C@H]1O,427.16097,[M-H]-,20.0,val,CC(O)(CC(=O)O)CC(=O)O[C@@H]1[C@@H](O)[C@H](OCCc2ccccc2)O[C@H](CO)[C@H]1O +484778,CC(O)(CC(=O)O)CC(=O)O[C@@H]1[C@@H](O)[C@H](OCCc2ccccc2)O[C@H](CO)[C@H]1O,427.16097,[M-H]-,60.0,val,CC(O)(CC(=O)O)CC(=O)O[C@@H]1[C@@H](O)[C@H](OCCc2ccccc2)O[C@H](CO)[C@H]1O +484779,CC(O)(CC(=O)O)CC(=O)O[C@@H]1[C@@H](O)[C@H](OCCc2ccccc2)O[C@H](CO)[C@H]1O,427.16097,[M-H]-,15.0,val,CC(O)(CC(=O)O)CC(=O)O[C@@H]1[C@@H](O)[C@H](OCCc2ccccc2)O[C@H](CO)[C@H]1O +484780,CC(O)(CC(=O)O)CC(=O)O[C@@H]1[C@@H](O)[C@H](OCCc2ccccc2)O[C@H](CO)[C@H]1O,427.16097,[M-H]-,20.0,val,CC(O)(CC(=O)O)CC(=O)O[C@@H]1[C@@H](O)[C@H](OCCc2ccccc2)O[C@H](CO)[C@H]1O +484781,C=Cc1ccc(O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc1,473.16645,[M+FA]-,20.0,val,C=Cc1ccc(O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc1 +484782,C=Cc1ccc(O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc1,473.16645,[M+FA]-,20.0,val,C=Cc1ccc(O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc1 +484783,C=Cc1ccc(O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc1,473.16645,[M+FA]-,60.0,val,C=Cc1ccc(O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc1 +484784,C=Cc1ccc(O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc1,473.16645,[M+FA]-,30.0,val,C=Cc1ccc(O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc1 +484785,C=Cc1ccc(O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc1,473.16645,[M+FA]-,20.0,val,C=Cc1ccc(O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc1 +484786,CC(O)(CC(=O)O)CC(=O)O[C@@H]1[C@@H](O)[C@H](OCCc2ccccc2)O[C@H](CO)[C@H]1O,446.20207,[M+NH4]+,20.0,val,CC(O)(CC(=O)O)CC(=O)O[C@@H]1[C@@H](O)[C@H](OCCc2ccccc2)O[C@H](CO)[C@H]1O +484787,CC(O)(CC(=O)O)CC(=O)O[C@@H]1[C@@H](O)[C@H](OCCc2ccccc2)O[C@H](CO)[C@H]1O,446.20207,[M+NH4]+,20.0,val,CC(O)(CC(=O)O)CC(=O)O[C@@H]1[C@@H](O)[C@H](OCCc2ccccc2)O[C@H](CO)[C@H]1O +484788,CC(O)(CC(=O)O)CC(=O)O[C@@H]1[C@@H](O)[C@H](OCCc2ccccc2)O[C@H](CO)[C@H]1O,446.20207,[M+NH4]+,60.0,val,CC(O)(CC(=O)O)CC(=O)O[C@@H]1[C@@H](O)[C@H](OCCc2ccccc2)O[C@H](CO)[C@H]1O +484789,CC(O)(CC(=O)O)CC(=O)O[C@@H]1[C@@H](O)[C@H](OCCc2ccccc2)O[C@H](CO)[C@H]1O,446.20207,[M+NH4]+,15.0,val,CC(O)(CC(=O)O)CC(=O)O[C@@H]1[C@@H](O)[C@H](OCCc2ccccc2)O[C@H](CO)[C@H]1O +484790,CC(O)(CC(=O)O)CC(=O)O[C@@H]1[C@@H](O)[C@H](OCCc2ccccc2)O[C@H](CO)[C@H]1O,446.20207,[M+NH4]+,20.0,val,CC(O)(CC(=O)O)CC(=O)O[C@@H]1[C@@H](O)[C@H](OCCc2ccccc2)O[C@H](CO)[C@H]1O +484791,OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC/C=C/c3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O,446.20207,[M+NH4]+,20.0,val,OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC/C=C/c3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O +484792,OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC/C=C/c3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O,446.20207,[M+NH4]+,20.0,val,OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC/C=C/c3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O +484793,OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC/C=C/c3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O,446.20207,[M+NH4]+,60.0,val,OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC/C=C/c3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O +484794,OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC/C=C/c3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O,446.20207,[M+NH4]+,15.0,val,OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC/C=C/c3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O +484795,OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC/C=C/c3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O,446.20207,[M+NH4]+,20.0,val,OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC/C=C/c3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O +484796,OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC/C=C/c3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O,446.20207,[M+NH4]+,60.0,val,OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC/C=C/c3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O +484797,OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC/C=C/c3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O,446.20207,[M+NH4]+,20.0,val,OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC/C=C/c3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O +484798,O[C@@H]1[C@@H](O)[C@H](OC/C=C/c2ccccc2)O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@H]1O,473.16645,[M+FA]-,20.0,val,O[C@@H]1[C@@H](O)[C@H](OC/C=C/c2ccccc2)O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@H]1O +484799,O[C@@H]1[C@@H](O)[C@H](OC/C=C/c2ccccc2)O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@H]1O,473.16645,[M+FA]-,20.0,val,O[C@@H]1[C@@H](O)[C@H](OC/C=C/c2ccccc2)O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@H]1O +484800,O[C@@H]1[C@@H](O)[C@H](OC/C=C/c2ccccc2)O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@H]1O,473.16645,[M+FA]-,60.0,val,O[C@@H]1[C@@H](O)[C@H](OC/C=C/c2ccccc2)O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@H]1O +484801,O[C@@H]1[C@@H](O)[C@H](OC/C=C/c2ccccc2)O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@H]1O,473.16645,[M+FA]-,15.0,val,O[C@@H]1[C@@H](O)[C@H](OC/C=C/c2ccccc2)O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@H]1O +484802,O[C@@H]1[C@@H](O)[C@H](OC/C=C/c2ccccc2)O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@H]1O,473.16645,[M+FA]-,20.0,val,O[C@@H]1[C@@H](O)[C@H](OC/C=C/c2ccccc2)O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@H]1O +484803,O[C@@H]1[C@@H](O)[C@H](OC/C=C/c2ccccc2)O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@H]1O,473.16645,[M+FA]-,20.0,val,O[C@@H]1[C@@H](O)[C@H](OC/C=C/c2ccccc2)O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@H]1O +484804,O[C@@H]1[C@@H](O)[C@H](OC/C=C/c2ccccc2)O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@H]1O,473.16645,[M+FA]-,15.0,val,O[C@@H]1[C@@H](O)[C@H](OC/C=C/c2ccccc2)O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@H]1O +484805,O[C@@H]1[C@@H](O)[C@H](OC/C=C/c2ccccc2)O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@H]1O,473.16645,[M+FA]-,60.0,val,O[C@@H]1[C@@H](O)[C@H](OC/C=C/c2ccccc2)O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@H]1O +484806,OC[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC/C=C/c3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O,473.16645,[M+FA]-,20.0,val,OC[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC/C=C/c3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O +484807,OC[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC/C=C/c3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O,473.16645,[M+FA]-,20.0,val,OC[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC/C=C/c3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O +484808,OC[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC/C=C/c3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O,473.16645,[M+FA]-,60.0,val,OC[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC/C=C/c3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O +484809,OC[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC/C=C/c3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O,473.16645,[M+FA]-,30.0,val,OC[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC/C=C/c3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O +484810,OC[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC/C=C/c3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O,473.16645,[M+FA]-,20.0,val,OC[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC/C=C/c3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O +484811,OC[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC/C=C/c3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O,473.16645,[M+FA]-,20.0,val,OC[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC/C=C/c3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O +484812,OC[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC/C=C/c3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O,473.16645,[M+FA]-,30.0,val,OC[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC/C=C/c3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O +484813,OC[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC/C=C/c3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O,473.16645,[M+FA]-,60.0,val,OC[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC/C=C/c3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O +484814,CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1O)[C@H]1[C@@H](C[C@H]3C)C1(C)C,347.1864,[M-H]-,20.0,val,CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1O)[C@H]1[C@@H](C[C@H]3C)C1(C)C +484815,CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1O)[C@H]1[C@@H](C[C@H]3C)C1(C)C,347.1864,[M-H]-,20.0,val,CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1O)[C@H]1[C@@H](C[C@H]3C)C1(C)C +484816,CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1O)[C@H]1[C@@H](C[C@H]3C)C1(C)C,347.1864,[M-H]-,60.0,val,CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1O)[C@H]1[C@@H](C[C@H]3C)C1(C)C +484817,CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1O)[C@H]1[C@@H](C[C@H]3C)C1(C)C,347.1864,[M-H]-,15.0,val,CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1O)[C@H]1[C@@H](C[C@H]3C)C1(C)C +484818,CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1O)[C@H]1[C@@H](C[C@H]3C)C1(C)C,347.1864,[M-H]-,20.0,val,CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1O)[C@H]1[C@@H](C[C@H]3C)C1(C)C +484819,CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1O)[C@H]1[C@@H](C[C@H]3C)C1(C)C,347.1864,[M-H]-,60.0,val,CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1O)[C@H]1[C@@H](C[C@H]3C)C1(C)C +484820,CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1O)[C@H]1[C@@H](C[C@H]3C)C1(C)C,347.1864,[M-H]-,15.0,val,CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1O)[C@H]1[C@@H](C[C@H]3C)C1(C)C +484821,CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1O)[C@H]1[C@@H](C[C@H]3C)C1(C)C,347.1864,[M-H]-,20.0,val,CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1O)[C@H]1[C@@H](C[C@H]3C)C1(C)C +484822,CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1O)[C@H]1[C@@H](C[C@H]3C)C1(C)C,383.16307,[M+Cl]-,20.0,val,CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1O)[C@H]1[C@@H](C[C@H]3C)C1(C)C +484823,CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1O)[C@H]1[C@@H](C[C@H]3C)C1(C)C,383.16307,[M+Cl]-,20.0,val,CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1O)[C@H]1[C@@H](C[C@H]3C)C1(C)C +484824,CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1O)[C@H]1[C@@H](C[C@H]3C)C1(C)C,383.16307,[M+Cl]-,60.0,val,CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1O)[C@H]1[C@@H](C[C@H]3C)C1(C)C +484825,CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1O)[C@H]1[C@@H](C[C@H]3C)C1(C)C,383.16307,[M+Cl]-,15.0,val,CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1O)[C@H]1[C@@H](C[C@H]3C)C1(C)C +484826,CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1O)[C@H]1[C@@H](C[C@H]3C)C1(C)C,383.16307,[M+Cl]-,20.0,val,CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1O)[C@H]1[C@@H](C[C@H]3C)C1(C)C +484827,CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1O)[C@H]1[C@@H](C[C@H]3C)C1(C)C,393.19188,[M+FA]-,20.0,val,CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1O)[C@H]1[C@@H](C[C@H]3C)C1(C)C +484828,CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1O)[C@H]1[C@@H](C[C@H]3C)C1(C)C,393.19188,[M+FA]-,20.0,val,CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1O)[C@H]1[C@@H](C[C@H]3C)C1(C)C +484829,CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1O)[C@H]1[C@@H](C[C@H]3C)C1(C)C,393.19188,[M+FA]-,60.0,val,CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1O)[C@H]1[C@@H](C[C@H]3C)C1(C)C +484830,CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1O)[C@H]1[C@@H](C[C@H]3C)C1(C)C,393.19188,[M+FA]-,15.0,val,CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1O)[C@H]1[C@@H](C[C@H]3C)C1(C)C +484831,CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1O)[C@H]1[C@@H](C[C@H]3C)C1(C)C,393.19188,[M+FA]-,20.0,val,CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1O)[C@H]1[C@@H](C[C@H]3C)C1(C)C +484832,CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1O)[C@H]1[C@@H](C[C@H]3C)C1(C)C,313.17983,[M+H-2H2O]+,20.0,val,CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1O)[C@H]1[C@@H](C[C@H]3C)C1(C)C +484833,CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1O)[C@H]1[C@@H](C[C@H]3C)C1(C)C,313.17983,[M+H-2H2O]+,20.0,val,CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1O)[C@H]1[C@@H](C[C@H]3C)C1(C)C +484834,CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1O)[C@H]1[C@@H](C[C@H]3C)C1(C)C,313.17983,[M+H-2H2O]+,60.0,val,CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1O)[C@H]1[C@@H](C[C@H]3C)C1(C)C +484835,CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1O)[C@H]1[C@@H](C[C@H]3C)C1(C)C,313.17983,[M+H-2H2O]+,30.0,val,CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1O)[C@H]1[C@@H](C[C@H]3C)C1(C)C +484836,CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1O)[C@H]1[C@@H](C[C@H]3C)C1(C)C,313.17983,[M+H-2H2O]+,20.0,val,CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1O)[C@H]1[C@@H](C[C@H]3C)C1(C)C +484837,CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1O)[C@H]1[C@@H](C[C@H]3C)C1(C)C,347.1864,[M-H]-,20.0,val,CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1O)[C@H]1[C@@H](C[C@H]3C)C1(C)C +484838,CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1O)[C@H]1[C@@H](C[C@H]3C)C1(C)C,347.1864,[M-H]-,20.0,val,CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1O)[C@H]1[C@@H](C[C@H]3C)C1(C)C +484839,CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1O)[C@H]1[C@@H](C[C@H]3C)C1(C)C,347.1864,[M-H]-,60.0,val,CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1O)[C@H]1[C@@H](C[C@H]3C)C1(C)C +484840,CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1O)[C@H]1[C@@H](C[C@H]3C)C1(C)C,347.1864,[M-H]-,15.0,val,CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1O)[C@H]1[C@@H](C[C@H]3C)C1(C)C +484841,CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1O)[C@H]1[C@@H](C[C@H]3C)C1(C)C,347.1864,[M-H]-,20.0,val,CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1O)[C@H]1[C@@H](C[C@H]3C)C1(C)C +484842,CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1O)[C@H]1[C@@H](C[C@H]3C)C1(C)C,347.1864,[M-H]-,60.0,val,CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1O)[C@H]1[C@@H](C[C@H]3C)C1(C)C +484843,CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1O)[C@H]1[C@@H](C[C@H]3C)C1(C)C,347.1864,[M-H]-,15.0,val,CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1O)[C@H]1[C@@H](C[C@H]3C)C1(C)C +484844,CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1O)[C@H]1[C@@H](C[C@H]3C)C1(C)C,347.1864,[M-H]-,20.0,val,CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1O)[C@H]1[C@@H](C[C@H]3C)C1(C)C +484845,CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1O)[C@H]1[C@@H](C[C@H]3C)C1(C)C,383.16307,[M+Cl]-,20.0,val,CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1O)[C@H]1[C@@H](C[C@H]3C)C1(C)C +484846,CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1O)[C@H]1[C@@H](C[C@H]3C)C1(C)C,383.16307,[M+Cl]-,20.0,val,CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1O)[C@H]1[C@@H](C[C@H]3C)C1(C)C +484847,CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1O)[C@H]1[C@@H](C[C@H]3C)C1(C)C,383.16307,[M+Cl]-,60.0,val,CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1O)[C@H]1[C@@H](C[C@H]3C)C1(C)C +484848,CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1O)[C@H]1[C@@H](C[C@H]3C)C1(C)C,383.16307,[M+Cl]-,30.0,val,CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1O)[C@H]1[C@@H](C[C@H]3C)C1(C)C +484849,CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1O)[C@H]1[C@@H](C[C@H]3C)C1(C)C,383.16307,[M+Cl]-,20.0,val,CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1O)[C@H]1[C@@H](C[C@H]3C)C1(C)C +484850,CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1O)[C@H]1[C@@H](C[C@H]3C)C1(C)C,313.17983,[M+H-2H2O]+,20.0,val,CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1O)[C@H]1[C@@H](C[C@H]3C)C1(C)C +484851,CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1O)[C@H]1[C@@H](C[C@H]3C)C1(C)C,313.17983,[M+H-2H2O]+,20.0,val,CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1O)[C@H]1[C@@H](C[C@H]3C)C1(C)C +484852,CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1O)[C@H]1[C@@H](C[C@H]3C)C1(C)C,313.17983,[M+H-2H2O]+,60.0,val,CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1O)[C@H]1[C@@H](C[C@H]3C)C1(C)C +484853,CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1O)[C@H]1[C@@H](C[C@H]3C)C1(C)C,313.17983,[M+H-2H2O]+,30.0,val,CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1O)[C@H]1[C@@H](C[C@H]3C)C1(C)C +484854,CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1O)[C@H]1[C@@H](C[C@H]3C)C1(C)C,313.17983,[M+H-2H2O]+,20.0,val,CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1O)[C@H]1[C@@H](C[C@H]3C)C1(C)C +484855,CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1O)[C@H]1[C@@H](C[C@H]3C)C1(C)C,313.17983,[M+H-2H2O]+,60.0,val,CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1O)[C@H]1[C@@H](C[C@H]3C)C1(C)C +484856,CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1O)[C@H]1[C@@H](C[C@H]3C)C1(C)C,313.17983,[M+H-2H2O]+,30.0,val,CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1O)[C@H]1[C@@H](C[C@H]3C)C1(C)C +484857,CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1O)[C@H]1[C@@H](C[C@H]3C)C1(C)C,313.17983,[M+H-2H2O]+,20.0,val,CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1O)[C@H]1[C@@H](C[C@H]3C)C1(C)C +484858,CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1O)[C@H]1[C@@H](C[C@H]3C)C1(C)C,331.19039,[M+H-H2O]+,20.0,val,CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1O)[C@H]1[C@@H](C[C@H]3C)C1(C)C +484859,CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1O)[C@H]1[C@@H](C[C@H]3C)C1(C)C,331.19039,[M+H-H2O]+,20.0,val,CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1O)[C@H]1[C@@H](C[C@H]3C)C1(C)C +484860,CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1O)[C@H]1[C@@H](C[C@H]3C)C1(C)C,331.19039,[M+H-H2O]+,60.0,val,CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1O)[C@H]1[C@@H](C[C@H]3C)C1(C)C +484861,CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1O)[C@H]1[C@@H](C[C@H]3C)C1(C)C,331.19039,[M+H-H2O]+,15.0,val,CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1O)[C@H]1[C@@H](C[C@H]3C)C1(C)C +484862,CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1O)[C@H]1[C@@H](C[C@H]3C)C1(C)C,331.19039,[M+H-H2O]+,20.0,val,CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1O)[C@H]1[C@@H](C[C@H]3C)C1(C)C +484863,CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1O)[C@H]1[C@@H](C[C@H]3C)C1(C)C,366.2275,[M+NH4]+,15.0,val,CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1O)[C@H]1[C@@H](C[C@H]3C)C1(C)C +484864,CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1O)[C@H]1[C@@H](C[C@H]3C)C1(C)C,366.2275,[M+NH4]+,15.0,val,CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1O)[C@H]1[C@@H](C[C@H]3C)C1(C)C +484865,CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1O)[C@H]1[C@@H](C[C@H]3C)C1(C)C,366.2275,[M+NH4]+,20.0,val,CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1O)[C@H]1[C@@H](C[C@H]3C)C1(C)C +484866,CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1O)[C@H]1[C@@H](C[C@H]3C)C1(C)C,366.2275,[M+NH4]+,60.0,val,CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1O)[C@H]1[C@@H](C[C@H]3C)C1(C)C +484867,CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1O)[C@H]1[C@@H](C[C@H]3C)C1(C)C,366.2275,[M+NH4]+,15.0,val,CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1O)[C@H]1[C@@H](C[C@H]3C)C1(C)C +484868,COC(=O)CC(O)CC(O)/C=C/c1c(C)ccc2c1C(O)CC(C)C2,347.1864,[M-H]-,20.0,val,COC(=O)CC(O)CC(O)/C=C/c1c(C)ccc2c1C(O)CC(C)C2 +484869,COC(=O)CC(O)CC(O)/C=C/c1c(C)ccc2c1C(O)CC(C)C2,347.1864,[M-H]-,20.0,val,COC(=O)CC(O)CC(O)/C=C/c1c(C)ccc2c1C(O)CC(C)C2 +484870,COC(=O)CC(O)CC(O)/C=C/c1c(C)ccc2c1C(O)CC(C)C2,347.1864,[M-H]-,60.0,val,COC(=O)CC(O)CC(O)/C=C/c1c(C)ccc2c1C(O)CC(C)C2 +484871,COC(=O)CC(O)CC(O)/C=C/c1c(C)ccc2c1C(O)CC(C)C2,347.1864,[M-H]-,30.0,val,COC(=O)CC(O)CC(O)/C=C/c1c(C)ccc2c1C(O)CC(C)C2 +484872,COC(=O)CC(O)CC(O)/C=C/c1c(C)ccc2c1C(O)CC(C)C2,347.1864,[M-H]-,20.0,val,COC(=O)CC(O)CC(O)/C=C/c1c(C)ccc2c1C(O)CC(C)C2 +484873,COC(=O)CC(O)CC(O)/C=C/c1c(C)ccc2c1C(O)CC(C)C2,383.16307,[M+Cl]-,20.0,val,COC(=O)CC(O)CC(O)/C=C/c1c(C)ccc2c1C(O)CC(C)C2 +484874,COC(=O)CC(O)CC(O)/C=C/c1c(C)ccc2c1C(O)CC(C)C2,383.16307,[M+Cl]-,20.0,val,COC(=O)CC(O)CC(O)/C=C/c1c(C)ccc2c1C(O)CC(C)C2 +484875,COC(=O)CC(O)CC(O)/C=C/c1c(C)ccc2c1C(O)CC(C)C2,383.16307,[M+Cl]-,15.0,val,COC(=O)CC(O)CC(O)/C=C/c1c(C)ccc2c1C(O)CC(C)C2 +484876,COC(=O)CC(O)CC(O)/C=C/c1c(C)ccc2c1C(O)CC(C)C2,393.19188,[M+FA]-,15.0,val,COC(=O)CC(O)CC(O)/C=C/c1c(C)ccc2c1C(O)CC(C)C2 +484877,COC(=O)CC(O)CC(O)/C=C/c1c(C)ccc2c1C(O)CC(C)C2,393.19188,[M+FA]-,60.0,val,COC(=O)CC(O)CC(O)/C=C/c1c(C)ccc2c1C(O)CC(C)C2 +484878,COC(=O)CC(O)CC(O)/C=C/c1c(C)ccc2c1C(O)CC(C)C2,393.19188,[M+FA]-,20.0,val,COC(=O)CC(O)CC(O)/C=C/c1c(C)ccc2c1C(O)CC(C)C2 +484879,COC(=O)CC(O)CC(O)/C=C/c1c(C)ccc2c1C(O)CC(C)C2,393.19188,[M+FA]-,15.0,val,COC(=O)CC(O)CC(O)/C=C/c1c(C)ccc2c1C(O)CC(C)C2 +484880,C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1CC(=O)C1=CCOC1=O,347.1864,[M-H]-,20.0,val,C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1CC(=O)C1=CCOC1=O +484881,C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1CC(=O)C1=CCOC1=O,347.1864,[M-H]-,20.0,val,C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1CC(=O)C1=CCOC1=O +484882,C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1CC(=O)C1=CCOC1=O,347.1864,[M-H]-,60.0,val,C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1CC(=O)C1=CCOC1=O +484883,C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1CC(=O)C1=CCOC1=O,347.1864,[M-H]-,30.0,val,C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1CC(=O)C1=CCOC1=O +484884,C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1CC(=O)C1=CCOC1=O,347.1864,[M-H]-,20.0,val,C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1CC(=O)C1=CCOC1=O +484885,C=C1CC2(C(=O)O)CC1CCC2C1(C)CCCC2(C)C(=O)OC(O)C21,347.1864,[M-H]-,20.0,val,C=C1CC2(C(=O)O)CC1CCC2C1(C)CCCC2(C)C(=O)OC(O)C21 +484886,C=C1CC2(C(=O)O)CC1CCC2C1(C)CCCC2(C)C(=O)OC(O)C21,347.1864,[M-H]-,20.0,val,C=C1CC2(C(=O)O)CC1CCC2C1(C)CCCC2(C)C(=O)OC(O)C21 +484887,C=C1CC2(C(=O)O)CC1CCC2C1(C)CCCC2(C)C(=O)OC(O)C21,347.1864,[M-H]-,60.0,val,C=C1CC2(C(=O)O)CC1CCC2C1(C)CCCC2(C)C(=O)OC(O)C21 +484888,C=C1CC2(C(=O)O)CC1CCC2C1(C)CCCC2(C)C(=O)OC(O)C21,347.1864,[M-H]-,20.0,val,C=C1CC2(C(=O)O)CC1CCC2C1(C)CCCC2(C)C(=O)OC(O)C21 +484889,C=C1CC2(C(=O)O)CC1CCC2C1(C)CCCC2(C)C(=O)OC(O)C21,347.1864,[M-H]-,45.0,val,C=C1CC2(C(=O)O)CC1CCC2C1(C)CCCC2(C)C(=O)OC(O)C21 +484890,C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CC[C@H](O)[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O,347.1864,[M-H]-,20.0,val,C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CC[C@H](O)[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O +484891,C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CC[C@H](O)[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O,347.1864,[M-H]-,20.0,val,C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CC[C@H](O)[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O +484892,C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CC[C@H](O)[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O,347.1864,[M-H]-,60.0,val,C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CC[C@H](O)[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O +484893,C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CC[C@H](O)[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O,347.1864,[M-H]-,20.0,val,C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CC[C@H](O)[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O +484894,C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CC[C@H](O)[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O,347.1864,[M-H]-,45.0,val,C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CC[C@H](O)[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O +484895,CC/C=C\CC1C(=O)C=CC1(CCCCC1CCC(=O)O1)OC(C)=O,349.20095,[M+H]+,20.0,val,CC/C=C\CC1C(=O)C=CC1(CCCCC1CCC(=O)O1)OC(C)=O +484896,CC/C=C\CC1C(=O)C=CC1(CCCCC1CCC(=O)O1)OC(C)=O,349.20095,[M+H]+,20.0,val,CC/C=C\CC1C(=O)C=CC1(CCCCC1CCC(=O)O1)OC(C)=O +484897,CC/C=C\CC1C(=O)C=CC1(CCCCC1CCC(=O)O1)OC(C)=O,349.20095,[M+H]+,60.0,val,CC/C=C\CC1C(=O)C=CC1(CCCCC1CCC(=O)O1)OC(C)=O +484898,CC/C=C\CC1C(=O)C=CC1(CCCCC1CCC(=O)O1)OC(C)=O,349.20095,[M+H]+,15.0,val,CC/C=C\CC1C(=O)C=CC1(CCCCC1CCC(=O)O1)OC(C)=O +484899,CC/C=C\CC1C(=O)C=CC1(CCCCC1CCC(=O)O1)OC(C)=O,349.20095,[M+H]+,20.0,val,CC/C=C\CC1C(=O)C=CC1(CCCCC1CCC(=O)O1)OC(C)=O +484900,CC/C=C\CC1C(=O)C=CC1(CCCCC1CCC(=O)O1)OC(C)=O,366.2275,[M+NH4]+,20.0,val,CC/C=C\CC1C(=O)C=CC1(CCCCC1CCC(=O)O1)OC(C)=O +484901,CC/C=C\CC1C(=O)C=CC1(CCCCC1CCC(=O)O1)OC(C)=O,366.2275,[M+NH4]+,20.0,val,CC/C=C\CC1C(=O)C=CC1(CCCCC1CCC(=O)O1)OC(C)=O +484902,CC/C=C\CC1C(=O)C=CC1(CCCCC1CCC(=O)O1)OC(C)=O,366.2275,[M+NH4]+,60.0,val,CC/C=C\CC1C(=O)C=CC1(CCCCC1CCC(=O)O1)OC(C)=O +484903,CC/C=C\CC1C(=O)C=CC1(CCCCC1CCC(=O)O1)OC(C)=O,366.2275,[M+NH4]+,15.0,val,CC/C=C\CC1C(=O)C=CC1(CCCCC1CCC(=O)O1)OC(C)=O +484904,CC/C=C\CC1C(=O)C=CC1(CCCCC1CCC(=O)O1)OC(C)=O,366.2275,[M+NH4]+,20.0,val,CC/C=C\CC1C(=O)C=CC1(CCCCC1CCC(=O)O1)OC(C)=O +484905,CC/C=C\CC1C(=O)C=CC1(CCCCC1CCC(=O)O1)OC(C)=O,371.18289,[M+Na]+,20.0,val,CC/C=C\CC1C(=O)C=CC1(CCCCC1CCC(=O)O1)OC(C)=O +484906,CC/C=C\CC1C(=O)C=CC1(CCCCC1CCC(=O)O1)OC(C)=O,371.18289,[M+Na]+,20.0,val,CC/C=C\CC1C(=O)C=CC1(CCCCC1CCC(=O)O1)OC(C)=O +484907,CC/C=C\CC1C(=O)C=CC1(CCCCC1CCC(=O)O1)OC(C)=O,371.18289,[M+Na]+,20.0,val,CC/C=C\CC1C(=O)C=CC1(CCCCC1CCC(=O)O1)OC(C)=O +484908,CC(CC(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)/C=C/c1ccc(O)cc1,411.16606,[M-H]-,20.0,val,CC(CC(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)/C=C/c1ccc(O)cc1 +484909,CC(CC(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)/C=C/c1ccc(O)cc1,411.16606,[M-H]-,20.0,val,CC(CC(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)/C=C/c1ccc(O)cc1 +484910,CC(CC(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)/C=C/c1ccc(O)cc1,411.16606,[M-H]-,60.0,val,CC(CC(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)/C=C/c1ccc(O)cc1 +484911,CC(CC(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)/C=C/c1ccc(O)cc1,411.16606,[M-H]-,20.0,val,CC(CC(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)/C=C/c1ccc(O)cc1 +484912,CC(CC(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)/C=C/c1ccc(O)cc1,411.16606,[M-H]-,45.0,val,CC(CC(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)/C=C/c1ccc(O)cc1 +484913,CC(CC(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)/C=C/c1ccc(O)cc1,411.16606,[M-H]-,60.0,val,CC(CC(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)/C=C/c1ccc(O)cc1 +484914,CC(CC(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)/C=C/c1ccc(O)cc1,411.16606,[M-H]-,20.0,val,CC(CC(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)/C=C/c1ccc(O)cc1 +484915,CC(CC(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)/C=C/c1ccc(O)cc1,411.16606,[M-H]-,45.0,val,CC(CC(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)/C=C/c1ccc(O)cc1 +484916,CC(CC(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)/C=C/c1ccc(O)cc1,457.17153,[M+FA]-,15.0,val,CC(CC(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)/C=C/c1ccc(O)cc1 +484917,CC(CC(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)/C=C/c1ccc(O)cc1,457.17153,[M+FA]-,15.0,val,CC(CC(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)/C=C/c1ccc(O)cc1 +484918,CC(CC(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)/C=C/c1ccc(O)cc1,457.17153,[M+FA]-,20.0,val,CC(CC(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)/C=C/c1ccc(O)cc1 +484919,CC(CC(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)/C=C/c1ccc(O)cc1,457.17153,[M+FA]-,60.0,val,CC(CC(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)/C=C/c1ccc(O)cc1 +484920,CC(CC(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)/C=C/c1ccc(O)cc1,457.17153,[M+FA]-,15.0,val,CC(CC(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)/C=C/c1ccc(O)cc1 +484921,CC1=CC2C(O)(CC(CO)C3(O)OOC(C)(C)C4C(=O)C(O)C(C)C2(O)C43)C1=O,411.16606,[M-H]-,20.0,val,CC1=CC2C(O)(CC(CO)C3(O)OOC(C)(C)C4C(=O)C(O)C(C)C2(O)C43)C1=O +484922,CC1=CC2C(O)(CC(CO)C3(O)OOC(C)(C)C4C(=O)C(O)C(C)C2(O)C43)C1=O,411.16606,[M-H]-,20.0,val,CC1=CC2C(O)(CC(CO)C3(O)OOC(C)(C)C4C(=O)C(O)C(C)C2(O)C43)C1=O +484923,CC1=CC2C(O)(CC(CO)C3(O)OOC(C)(C)C4C(=O)C(O)C(C)C2(O)C43)C1=O,411.16606,[M-H]-,60.0,val,CC1=CC2C(O)(CC(CO)C3(O)OOC(C)(C)C4C(=O)C(O)C(C)C2(O)C43)C1=O +484924,CC1=CC2C(O)(CC(CO)C3(O)OOC(C)(C)C4C(=O)C(O)C(C)C2(O)C43)C1=O,411.16606,[M-H]-,15.0,val,CC1=CC2C(O)(CC(CO)C3(O)OOC(C)(C)C4C(=O)C(O)C(C)C2(O)C43)C1=O +484925,CC1=CC2C(O)(CC(CO)C3(O)OOC(C)(C)C4C(=O)C(O)C(C)C2(O)C43)C1=O,411.16606,[M-H]-,20.0,val,CC1=CC2C(O)(CC(CO)C3(O)OOC(C)(C)C4C(=O)C(O)C(C)C2(O)C43)C1=O +484926,CC1C(O)C(=O)C2C3C(OOC2(C)C)C(CO)CC2(O)C(=O)C(C)(O)C=C2C13O,411.16606,[M-H]-,20.0,val,CC1C(O)C(=O)C2C3C(OOC2(C)C)C(CO)CC2(O)C(=O)C(C)(O)C=C2C13O +484927,CC1C(O)C(=O)C2C3C(OOC2(C)C)C(CO)CC2(O)C(=O)C(C)(O)C=C2C13O,411.16606,[M-H]-,20.0,val,CC1C(O)C(=O)C2C3C(OOC2(C)C)C(CO)CC2(O)C(=O)C(C)(O)C=C2C13O +484928,CC1C(O)C(=O)C2C3C(OOC2(C)C)C(CO)CC2(O)C(=O)C(C)(O)C=C2C13O,411.16606,[M-H]-,60.0,val,CC1C(O)C(=O)C2C3C(OOC2(C)C)C(CO)CC2(O)C(=O)C(C)(O)C=C2C13O +484929,CC1C(O)C(=O)C2C3C(OOC2(C)C)C(CO)CC2(O)C(=O)C(C)(O)C=C2C13O,411.16606,[M-H]-,15.0,val,CC1C(O)C(=O)C2C3C(OOC2(C)C)C(CO)CC2(O)C(=O)C(C)(O)C=C2C13O +484930,CC1C(O)C(=O)C2C3C(OOC2(C)C)C(CO)CC2(O)C(=O)C(C)(O)C=C2C13O,411.16606,[M-H]-,20.0,val,CC1C(O)C(=O)C2C3C(OOC2(C)C)C(CO)CC2(O)C(=O)C(C)(O)C=C2C13O +484931,CC1=CC2C(O)(CC(CO)C3(O)OOC(C)(C)C4C(=O)C(O)C(C)C2(O)C43)C1=O,457.17153,[M+FA]-,20.0,val,CC1=CC2C(O)(CC(CO)C3(O)OOC(C)(C)C4C(=O)C(O)C(C)C2(O)C43)C1=O +484932,CC1=CC2C(O)(CC(CO)C3(O)OOC(C)(C)C4C(=O)C(O)C(C)C2(O)C43)C1=O,457.17153,[M+FA]-,20.0,val,CC1=CC2C(O)(CC(CO)C3(O)OOC(C)(C)C4C(=O)C(O)C(C)C2(O)C43)C1=O +484933,CC1=CC2C(O)(CC(CO)C3(O)OOC(C)(C)C4C(=O)C(O)C(C)C2(O)C43)C1=O,457.17153,[M+FA]-,60.0,val,CC1=CC2C(O)(CC(CO)C3(O)OOC(C)(C)C4C(=O)C(O)C(C)C2(O)C43)C1=O +484934,CC1=CC2C(O)(CC(CO)C3(O)OOC(C)(C)C4C(=O)C(O)C(C)C2(O)C43)C1=O,457.17153,[M+FA]-,30.0,val,CC1=CC2C(O)(CC(CO)C3(O)OOC(C)(C)C4C(=O)C(O)C(C)C2(O)C43)C1=O +484935,CC1=CC2C(O)(CC(CO)C3(O)OOC(C)(C)C4C(=O)C(O)C(C)C2(O)C43)C1=O,457.17153,[M+FA]-,20.0,val,CC1=CC2C(O)(CC(CO)C3(O)OOC(C)(C)C4C(=O)C(O)C(C)C2(O)C43)C1=O +484936,CC1C(O)C(=O)C2C3C(OOC2(C)C)C(CO)CC2(O)C(=O)C(C)(O)C=C2C13O,457.17153,[M+FA]-,20.0,val,CC1C(O)C(=O)C2C3C(OOC2(C)C)C(CO)CC2(O)C(=O)C(C)(O)C=C2C13O +484937,CC1C(O)C(=O)C2C3C(OOC2(C)C)C(CO)CC2(O)C(=O)C(C)(O)C=C2C13O,457.17153,[M+FA]-,20.0,val,CC1C(O)C(=O)C2C3C(OOC2(C)C)C(CO)CC2(O)C(=O)C(C)(O)C=C2C13O +484938,CC1C(O)C(=O)C2C3C(OOC2(C)C)C(CO)CC2(O)C(=O)C(C)(O)C=C2C13O,457.17153,[M+FA]-,60.0,val,CC1C(O)C(=O)C2C3C(OOC2(C)C)C(CO)CC2(O)C(=O)C(C)(O)C=C2C13O +484939,CC1C(O)C(=O)C2C3C(OOC2(C)C)C(CO)CC2(O)C(=O)C(C)(O)C=C2C13O,457.17153,[M+FA]-,30.0,val,CC1C(O)C(=O)C2C3C(OOC2(C)C)C(CO)CC2(O)C(=O)C(C)(O)C=C2C13O +484940,CC1C(O)C(=O)C2C3C(OOC2(C)C)C(CO)CC2(O)C(=O)C(C)(O)C=C2C13O,457.17153,[M+FA]-,20.0,val,CC1C(O)C(=O)C2C3C(OOC2(C)C)C(CO)CC2(O)C(=O)C(C)(O)C=C2C13O +484941,CC(CC(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)/C=C/c1ccc(O)cc1,413.18061,[M+H]+,20.0,val,CC(CC(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)/C=C/c1ccc(O)cc1 +484942,CC(CC(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)/C=C/c1ccc(O)cc1,413.18061,[M+H]+,20.0,val,CC(CC(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)/C=C/c1ccc(O)cc1 +484943,CC(CC(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)/C=C/c1ccc(O)cc1,413.18061,[M+H]+,60.0,val,CC(CC(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)/C=C/c1ccc(O)cc1 +484944,CC(CC(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)/C=C/c1ccc(O)cc1,413.18061,[M+H]+,15.0,val,CC(CC(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)/C=C/c1ccc(O)cc1 +484945,CC(CC(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)/C=C/c1ccc(O)cc1,413.18061,[M+H]+,20.0,val,CC(CC(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)/C=C/c1ccc(O)cc1 +484946,CC(CC(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)/C=C/c1ccc(O)cc1,413.18061,[M+H]+,60.0,val,CC(CC(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)/C=C/c1ccc(O)cc1 +484947,CC(CC(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)/C=C/c1ccc(O)cc1,413.18061,[M+H]+,15.0,val,CC(CC(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)/C=C/c1ccc(O)cc1 +484948,CC(CC(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)/C=C/c1ccc(O)cc1,413.18061,[M+H]+,20.0,val,CC(CC(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)/C=C/c1ccc(O)cc1 +484949,CC1=C[C@H](O)[C@@H](O)[C@]2(C)[C@H]3[C@@H](O)[C@H](O)[C@@]4(C)OC[C@@]35[C@@H](C[C@@H]12)OC(=O)[C@H](O)[C@]54O,447.14273,[M+Cl]-,30.0,val,CC1=C[C@H](O)[C@@H](O)[C@]2(C)[C@H]3[C@@H](O)[C@H](O)[C@@]4(C)OC[C@@]35[C@@H](C[C@@H]12)OC(=O)[C@H](O)[C@]54O +484950,CC1=C[C@H](O)[C@@H](O)[C@]2(C)[C@H]3[C@@H](O)[C@H](O)[C@@]4(C)OC[C@@]35[C@@H](C[C@@H]12)OC(=O)[C@H](O)[C@]54O,457.17153,[M+FA]-,20.0,val,CC1=C[C@H](O)[C@@H](O)[C@]2(C)[C@H]3[C@@H](O)[C@H](O)[C@@]4(C)OC[C@@]35[C@@H](C[C@@H]12)OC(=O)[C@H](O)[C@]54O +484951,CC1=C[C@H](O)[C@@H](O)[C@]2(C)[C@H]3[C@@H](O)[C@H](O)[C@@]4(C)OC[C@@]35[C@@H](C[C@@H]12)OC(=O)[C@H](O)[C@]54O,457.17153,[M+FA]-,20.0,val,CC1=C[C@H](O)[C@@H](O)[C@]2(C)[C@H]3[C@@H](O)[C@H](O)[C@@]4(C)OC[C@@]35[C@@H](C[C@@H]12)OC(=O)[C@H](O)[C@]54O +484952,CC1=C[C@H](O)[C@@H](O)[C@]2(C)[C@H]3[C@@H](O)[C@H](O)[C@@]4(C)OC[C@@]35[C@@H](C[C@@H]12)OC(=O)[C@H](O)[C@]54O,457.17153,[M+FA]-,60.0,val,CC1=C[C@H](O)[C@@H](O)[C@]2(C)[C@H]3[C@@H](O)[C@H](O)[C@@]4(C)OC[C@@]35[C@@H](C[C@@H]12)OC(=O)[C@H](O)[C@]54O +484953,CC1=C[C@H](O)[C@@H](O)[C@]2(C)[C@H]3[C@@H](O)[C@H](O)[C@@]4(C)OC[C@@]35[C@@H](C[C@@H]12)OC(=O)[C@H](O)[C@]54O,457.17153,[M+FA]-,30.0,val,CC1=C[C@H](O)[C@@H](O)[C@]2(C)[C@H]3[C@@H](O)[C@H](O)[C@@]4(C)OC[C@@]35[C@@H](C[C@@H]12)OC(=O)[C@H](O)[C@]54O +484954,CC1=C[C@H](O)[C@@H](O)[C@]2(C)[C@H]3[C@@H](O)[C@H](O)[C@@]4(C)OC[C@@]35[C@@H](C[C@@H]12)OC(=O)[C@H](O)[C@]54O,457.17153,[M+FA]-,20.0,val,CC1=C[C@H](O)[C@@H](O)[C@]2(C)[C@H]3[C@@H](O)[C@H](O)[C@@]4(C)OC[C@@]35[C@@H](C[C@@H]12)OC(=O)[C@H](O)[C@]54O +484955,CC1=C[C@H](O)[C@@H](O)[C@]2(C)[C@H]3[C@@H](O)[C@H](O)[C@@]4(C)OC[C@@]35[C@@H](C[C@@H]12)OC(=O)[C@H](O)[C@]54O,457.17153,[M+FA]-,30.0,val,CC1=C[C@H](O)[C@@H](O)[C@]2(C)[C@H]3[C@@H](O)[C@H](O)[C@@]4(C)OC[C@@]35[C@@H](C[C@@H]12)OC(=O)[C@H](O)[C@]54O +484956,CC1=C[C@H](O)[C@@H](O)[C@]2(C)[C@H]3[C@@H](O)[C@H](O)[C@@]4(C)OC[C@@]35[C@@H](C[C@@H]12)OC(=O)[C@H](O)[C@]54O,457.17153,[M+FA]-,60.0,val,CC1=C[C@H](O)[C@@H](O)[C@]2(C)[C@H]3[C@@H](O)[C@H](O)[C@@]4(C)OC[C@@]35[C@@H](C[C@@H]12)OC(=O)[C@H](O)[C@]54O +484957,CC1=C[C@H](O)[C@@H](O)[C@]2(C)[C@H]3[C@@H](O)[C@H](O)[C@@]4(C)OC[C@@]35[C@@H](C[C@@H]12)OC(=O)[C@H](O)[C@]54O,457.17153,[M+FA]-,20.0,val,CC1=C[C@H](O)[C@@H](O)[C@]2(C)[C@H]3[C@@H](O)[C@H](O)[C@@]4(C)OC[C@@]35[C@@H](C[C@@H]12)OC(=O)[C@H](O)[C@]54O +484958,Cc1nc2c(CCCC2)c(N(C)C[C@@H]2C[C@H](F)CN2Cc2nccn2C)n1,373.25105,[M+H]+,20.0,val,Cc1nc2c(c(N(C)C[C@@H]3C[C@H](F)CN3Cc3nccn3C)n1)CCCC2 +484959,Cc1nc2c(CCCC2)c(N(C)C[C@@H]2C[C@H](F)CN2Cc2nccn2C)n1,373.25105,[M+H]+,20.0,val,Cc1nc2c(c(N(C)C[C@@H]3C[C@H](F)CN3Cc3nccn3C)n1)CCCC2 +484960,Cc1nc2c(CCCC2)c(N(C)C[C@@H]2C[C@H](F)CN2Cc2nccn2C)n1,373.25105,[M+H]+,60.0,val,Cc1nc2c(c(N(C)C[C@@H]3C[C@H](F)CN3Cc3nccn3C)n1)CCCC2 +484961,Cc1nc2c(CCCC2)c(N(C)C[C@@H]2C[C@H](F)CN2Cc2nccn2C)n1,373.25105,[M+H]+,20.0,val,Cc1nc2c(c(N(C)C[C@@H]3C[C@H](F)CN3Cc3nccn3C)n1)CCCC2 +484962,Cc1nc2c(CCCC2)c(N(C)C[C@@H]2C[C@H](F)CN2Cc2nccn2C)n1,373.25105,[M+H]+,45.0,val,Cc1nc2c(c(N(C)C[C@@H]3C[C@H](F)CN3Cc3nccn3C)n1)CCCC2 +484963,Cc1nc2c(CCCC2)c(N(C)C[C@@H]2C[C@H](F)CN2Cc2nccn2C)n1,373.25105,[M+H]+,60.0,val,Cc1nc2c(c(N(C)C[C@@H]3C[C@H](F)CN3Cc3nccn3C)n1)CCCC2 +484964,Cc1nc2c(CCCC2)c(N(C)C[C@@H]2C[C@H](F)CN2Cc2nccn2C)n1,373.25105,[M+H]+,20.0,val,Cc1nc2c(c(N(C)C[C@@H]3C[C@H](F)CN3Cc3nccn3C)n1)CCCC2 +484965,Cc1nc2c(CCCC2)c(N(C)C[C@@H]2C[C@H](F)CN2Cc2nccn2C)n1,373.25105,[M+H]+,45.0,val,Cc1nc2c(c(N(C)C[C@@H]3C[C@H](F)CN3Cc3nccn3C)n1)CCCC2 +484966,CCOc1c(OCC)cc(C(=O)NCC(=O)N2CCN3CCCC3C2)cc1,376.22308,[M+H]+,20.0,val,CCOc1ccc(C(=O)NCC(=O)N2CCN3CCCC3C2)cc1OCC +484967,CCOc1c(OCC)cc(C(=O)NCC(=O)N2CCN3CCCC3C2)cc1,376.22308,[M+H]+,20.0,val,CCOc1ccc(C(=O)NCC(=O)N2CCN3CCCC3C2)cc1OCC +484968,CCOc1c(OCC)cc(C(=O)NCC(=O)N2CCN3CCCC3C2)cc1,376.22308,[M+H]+,60.0,val,CCOc1ccc(C(=O)NCC(=O)N2CCN3CCCC3C2)cc1OCC +484969,CCOc1c(OCC)cc(C(=O)NCC(=O)N2CCN3CCCC3C2)cc1,376.22308,[M+H]+,30.0,val,CCOc1ccc(C(=O)NCC(=O)N2CCN3CCCC3C2)cc1OCC +484970,CCOc1c(OCC)cc(C(=O)NCC(=O)N2CCN3CCCC3C2)cc1,376.22308,[M+H]+,20.0,val,CCOc1ccc(C(=O)NCC(=O)N2CCN3CCCC3C2)cc1OCC +484971,CCOc1c(OCC)cc(C(=O)NCC(=O)N2CCN3CCCC3C2)cc1,376.22308,[M+H]+,60.0,val,CCOc1ccc(C(=O)NCC(=O)N2CCN3CCCC3C2)cc1OCC +484972,CCOc1c(OCC)cc(C(=O)NCC(=O)N2CCN3CCCC3C2)cc1,376.22308,[M+H]+,30.0,val,CCOc1ccc(C(=O)NCC(=O)N2CCN3CCCC3C2)cc1OCC +484973,CCOc1c(OCC)cc(C(=O)NCC(=O)N2CCN3CCCC3C2)cc1,376.22308,[M+H]+,20.0,val,CCOc1ccc(C(=O)NCC(=O)N2CCN3CCCC3C2)cc1OCC +484974,CC1CN(C(=O)OC(C)(C)C)CCN1C(=O)c1ccnc(OCC2CC2)c1,376.22308,[M+H]+,20.0,val,CC1CN(C(=O)OC(C)(C)C)CCN1C(=O)c1ccnc(OCC2CC2)c1 +484975,CC1CN(C(=O)OC(C)(C)C)CCN1C(=O)c1ccnc(OCC2CC2)c1,376.22308,[M+H]+,20.0,val,CC1CN(C(=O)OC(C)(C)C)CCN1C(=O)c1ccnc(OCC2CC2)c1 +484976,CC1CN(C(=O)OC(C)(C)C)CCN1C(=O)c1ccnc(OCC2CC2)c1,376.22308,[M+H]+,60.0,val,CC1CN(C(=O)OC(C)(C)C)CCN1C(=O)c1ccnc(OCC2CC2)c1 +484977,CC1CN(C(=O)OC(C)(C)C)CCN1C(=O)c1ccnc(OCC2CC2)c1,376.22308,[M+H]+,30.0,val,CC1CN(C(=O)OC(C)(C)C)CCN1C(=O)c1ccnc(OCC2CC2)c1 +484978,CC1CN(C(=O)OC(C)(C)C)CCN1C(=O)c1ccnc(OCC2CC2)c1,376.22308,[M+H]+,20.0,val,CC1CN(C(=O)OC(C)(C)C)CCN1C(=O)c1ccnc(OCC2CC2)c1 +484979,CC1CN(C(=O)OC(C)(C)C)CCN1C(=O)c1ccnc(OCC2CC2)c1,376.22308,[M+H]+,20.0,val,CC1CN(C(=O)OC(C)(C)C)CCN1C(=O)c1ccnc(OCC2CC2)c1 +484980,CC1CN(C(=O)OC(C)(C)C)CCN1C(=O)c1ccnc(OCC2CC2)c1,376.22308,[M+H]+,30.0,val,CC1CN(C(=O)OC(C)(C)C)CCN1C(=O)c1ccnc(OCC2CC2)c1 +484981,CC1CN(C(=O)OC(C)(C)C)CCN1C(=O)c1ccnc(OCC2CC2)c1,376.22308,[M+H]+,60.0,val,CC1CN(C(=O)OC(C)(C)C)CCN1C(=O)c1ccnc(OCC2CC2)c1 +484982,O=C(NCCN1CCc2ccccc2C1)N1CCC(N2CCNC2=O)CC1,416.23033,[M+FA]-,20.0,val,O=C(NCCN1CCc2ccccc2C1)N1CCC(N2CCNC2=O)CC1 +484983,O=C(NCCN1CCc2ccccc2C1)N1CCC(N2CCNC2=O)CC1,416.23033,[M+FA]-,60.0,val,O=C(NCCN1CCc2ccccc2C1)N1CCC(N2CCNC2=O)CC1 +484984,O=C(NCCN1CCc2ccccc2C1)N1CCC(N2CCNC2=O)CC1,416.23033,[M+FA]-,15.0,val,O=C(NCCN1CCc2ccccc2C1)N1CCC(N2CCNC2=O)CC1 +484985,O=C(NCCN1CCc2ccccc2C1)N1CCC(N2CCNC2=O)CC1,416.23033,[M+FA]-,20.0,val,O=C(NCCN1CCc2ccccc2C1)N1CCC(N2CCNC2=O)CC1 +484986,CC(=O)NC[C@@H]1CN(C(=O)c2c(C)n(C(C)C)cc2)C[C@H]1c1cncn1C,416.23033,[M+FA]-,20.0,val,CC(=O)NC[C@@H]1CN(C(=O)c2ccn(C(C)C)c2C)C[C@H]1c1cncn1C +484987,CC(=O)NC[C@@H]1CN(C(=O)c2c(C)n(C(C)C)cc2)C[C@H]1c1cncn1C,416.23033,[M+FA]-,20.0,val,CC(=O)NC[C@@H]1CN(C(=O)c2ccn(C(C)C)c2C)C[C@H]1c1cncn1C +484988,CC(=O)NC[C@@H]1CN(C(=O)c2c(C)n(C(C)C)cc2)C[C@H]1c1cncn1C,416.23033,[M+FA]-,60.0,val,CC(=O)NC[C@@H]1CN(C(=O)c2ccn(C(C)C)c2C)C[C@H]1c1cncn1C +484989,CC(=O)NC[C@@H]1CN(C(=O)c2c(C)n(C(C)C)cc2)C[C@H]1c1cncn1C,416.23033,[M+FA]-,15.0,val,CC(=O)NC[C@@H]1CN(C(=O)c2ccn(C(C)C)c2C)C[C@H]1c1cncn1C +484990,CC(=O)NC[C@@H]1CN(C(=O)c2c(C)n(C(C)C)cc2)C[C@H]1c1cncn1C,416.23033,[M+FA]-,20.0,val,CC(=O)NC[C@@H]1CN(C(=O)c2ccn(C(C)C)c2C)C[C@H]1c1cncn1C +484991,CC(C)C(CNC(=O)NCc1ccccc1-n1ccnc1)N1CCOCC1,416.23033,[M+FA]-,20.0,val,CC(C)C(CNC(=O)NCc1ccccc1-n1ccnc1)N1CCOCC1 +484992,CC(C)C(CNC(=O)NCc1ccccc1-n1ccnc1)N1CCOCC1,416.23033,[M+FA]-,20.0,val,CC(C)C(CNC(=O)NCc1ccccc1-n1ccnc1)N1CCOCC1 +484993,CC(C)C(CNC(=O)NCc1ccccc1-n1ccnc1)N1CCOCC1,416.23033,[M+FA]-,60.0,val,CC(C)C(CNC(=O)NCc1ccccc1-n1ccnc1)N1CCOCC1 +484994,CC(C)C(CNC(=O)NCc1ccccc1-n1ccnc1)N1CCOCC1,416.23033,[M+FA]-,15.0,val,CC(C)C(CNC(=O)NCc1ccccc1-n1ccnc1)N1CCOCC1 +484995,CC(C)C(CNC(=O)NCc1ccccc1-n1ccnc1)N1CCOCC1,416.23033,[M+FA]-,20.0,val,CC(C)C(CNC(=O)NCc1ccccc1-n1ccnc1)N1CCOCC1 +484996,CCC(C)n1ncc(C(=O)Nc2cc(OCCN(C)C)ncc2)c1C1CC1,370.22485,[M-H]-,20.0,val,CCC(C)n1ncc(C(=O)Nc2ccnc(OCCN(C)C)c2)c1C1CC1 +484997,CCC(C)n1ncc(C(=O)Nc2cc(OCCN(C)C)ncc2)c1C1CC1,370.22485,[M-H]-,20.0,val,CCC(C)n1ncc(C(=O)Nc2ccnc(OCCN(C)C)c2)c1C1CC1 +484998,CCC(C)n1ncc(C(=O)Nc2cc(OCCN(C)C)ncc2)c1C1CC1,370.22485,[M-H]-,60.0,val,CCC(C)n1ncc(C(=O)Nc2ccnc(OCCN(C)C)c2)c1C1CC1 +484999,CCC(C)n1ncc(C(=O)Nc2cc(OCCN(C)C)ncc2)c1C1CC1,370.22485,[M-H]-,20.0,val,CCC(C)n1ncc(C(=O)Nc2ccnc(OCCN(C)C)c2)c1C1CC1 +485000,CCC(C)n1ncc(C(=O)Nc2cc(OCCN(C)C)ncc2)c1C1CC1,370.22485,[M-H]-,45.0,val,CCC(C)n1ncc(C(=O)Nc2ccnc(OCCN(C)C)c2)c1C1CC1 +485001,O=C(NCCN1CCc2ccccc2C1)N1CCC(N2CCNC2=O)CC1,372.2394,[M+H]+,20.0,val,O=C(NCCN1CCc2ccccc2C1)N1CCC(N2CCNC2=O)CC1 +485002,O=C(NCCN1CCc2ccccc2C1)N1CCC(N2CCNC2=O)CC1,372.2394,[M+H]+,20.0,val,O=C(NCCN1CCc2ccccc2C1)N1CCC(N2CCNC2=O)CC1 +485003,O=C(NCCN1CCc2ccccc2C1)N1CCC(N2CCNC2=O)CC1,372.2394,[M+H]+,60.0,val,O=C(NCCN1CCc2ccccc2C1)N1CCC(N2CCNC2=O)CC1 +485004,O=C(NCCN1CCc2ccccc2C1)N1CCC(N2CCNC2=O)CC1,372.2394,[M+H]+,30.0,val,O=C(NCCN1CCc2ccccc2C1)N1CCC(N2CCNC2=O)CC1 +485005,O=C(NCCN1CCc2ccccc2C1)N1CCC(N2CCNC2=O)CC1,372.2394,[M+H]+,20.0,val,O=C(NCCN1CCc2ccccc2C1)N1CCC(N2CCNC2=O)CC1 +485006,O=C(NCCN1CCc2ccccc2C1)N1CCC(N2CCNC2=O)CC1,372.2394,[M+H]+,60.0,val,O=C(NCCN1CCc2ccccc2C1)N1CCC(N2CCNC2=O)CC1 +485007,O=C(NCCN1CCc2ccccc2C1)N1CCC(N2CCNC2=O)CC1,372.2394,[M+H]+,30.0,val,O=C(NCCN1CCc2ccccc2C1)N1CCC(N2CCNC2=O)CC1 +485008,O=C(NCCN1CCc2ccccc2C1)N1CCC(N2CCNC2=O)CC1,372.2394,[M+H]+,20.0,val,O=C(NCCN1CCc2ccccc2C1)N1CCC(N2CCNC2=O)CC1 +485009,Cc1c(C)c(N2CC[C@@H](N)C2)nc(C(=O)N2CC=CCC23CCOCC3)n1,372.2394,[M+H]+,20.0,val,Cc1nc(C(=O)N2CC=CCC23CCOCC3)nc(N2CC[C@@H](N)C2)c1C +485010,Cc1c(C)c(N2CC[C@@H](N)C2)nc(C(=O)N2CC=CCC23CCOCC3)n1,372.2394,[M+H]+,20.0,val,Cc1nc(C(=O)N2CC=CCC23CCOCC3)nc(N2CC[C@@H](N)C2)c1C +485011,Cc1c(C)c(N2CC[C@@H](N)C2)nc(C(=O)N2CC=CCC23CCOCC3)n1,372.2394,[M+H]+,60.0,val,Cc1nc(C(=O)N2CC=CCC23CCOCC3)nc(N2CC[C@@H](N)C2)c1C +485012,Cc1c(C)c(N2CC[C@@H](N)C2)nc(C(=O)N2CC=CCC23CCOCC3)n1,372.2394,[M+H]+,20.0,val,Cc1nc(C(=O)N2CC=CCC23CCOCC3)nc(N2CC[C@@H](N)C2)c1C +485013,Cc1c(C)c(N2CC[C@@H](N)C2)nc(C(=O)N2CC=CCC23CCOCC3)n1,372.2394,[M+H]+,45.0,val,Cc1nc(C(=O)N2CC=CCC23CCOCC3)nc(N2CC[C@@H](N)C2)c1C +485014,Cc1c(C)c(N2CC[C@@H](N)C2)nc(C(=O)N2CC=CCC23CCOCC3)n1,372.2394,[M+H]+,60.0,val,Cc1nc(C(=O)N2CC=CCC23CCOCC3)nc(N2CC[C@@H](N)C2)c1C +485015,Cc1c(C)c(N2CC[C@@H](N)C2)nc(C(=O)N2CC=CCC23CCOCC3)n1,372.2394,[M+H]+,20.0,val,Cc1nc(C(=O)N2CC=CCC23CCOCC3)nc(N2CC[C@@H](N)C2)c1C +485016,Cc1c(C)c(N2CC[C@@H](N)C2)nc(C(=O)N2CC=CCC23CCOCC3)n1,372.2394,[M+H]+,45.0,val,Cc1nc(C(=O)N2CC=CCC23CCOCC3)nc(N2CC[C@@H](N)C2)c1C +485017,CC(=O)NC[C@@H]1CN(C(=O)c2c(C)n(C(C)C)cc2)C[C@H]1c1cncn1C,372.2394,[M+H]+,20.0,val,CC(=O)NC[C@@H]1CN(C(=O)c2ccn(C(C)C)c2C)C[C@H]1c1cncn1C +485018,CC(=O)NC[C@@H]1CN(C(=O)c2c(C)n(C(C)C)cc2)C[C@H]1c1cncn1C,372.2394,[M+H]+,20.0,val,CC(=O)NC[C@@H]1CN(C(=O)c2ccn(C(C)C)c2C)C[C@H]1c1cncn1C +485019,CC(=O)NC[C@@H]1CN(C(=O)c2c(C)n(C(C)C)cc2)C[C@H]1c1cncn1C,372.2394,[M+H]+,60.0,val,CC(=O)NC[C@@H]1CN(C(=O)c2ccn(C(C)C)c2C)C[C@H]1c1cncn1C +485020,CC(=O)NC[C@@H]1CN(C(=O)c2c(C)n(C(C)C)cc2)C[C@H]1c1cncn1C,372.2394,[M+H]+,30.0,val,CC(=O)NC[C@@H]1CN(C(=O)c2ccn(C(C)C)c2C)C[C@H]1c1cncn1C +485021,CC(=O)NC[C@@H]1CN(C(=O)c2c(C)n(C(C)C)cc2)C[C@H]1c1cncn1C,372.2394,[M+H]+,20.0,val,CC(=O)NC[C@@H]1CN(C(=O)c2ccn(C(C)C)c2C)C[C@H]1c1cncn1C +485022,CC(=O)NC[C@@H]1CN(C(=O)c2c(C)n(C(C)C)cc2)C[C@H]1c1cncn1C,372.2394,[M+H]+,60.0,val,CC(=O)NC[C@@H]1CN(C(=O)c2ccn(C(C)C)c2C)C[C@H]1c1cncn1C +485023,CC(=O)NC[C@@H]1CN(C(=O)c2c(C)n(C(C)C)cc2)C[C@H]1c1cncn1C,372.2394,[M+H]+,30.0,val,CC(=O)NC[C@@H]1CN(C(=O)c2ccn(C(C)C)c2C)C[C@H]1c1cncn1C +485024,CC(=O)NC[C@@H]1CN(C(=O)c2c(C)n(C(C)C)cc2)C[C@H]1c1cncn1C,372.2394,[M+H]+,20.0,val,CC(=O)NC[C@@H]1CN(C(=O)c2ccn(C(C)C)c2C)C[C@H]1c1cncn1C +485025,CC(C)C(CNC(=O)NCc1ccccc1-n1ccnc1)N1CCOCC1,372.2394,[M+H]+,20.0,val,CC(C)C(CNC(=O)NCc1ccccc1-n1ccnc1)N1CCOCC1 +485026,CC(C)C(CNC(=O)NCc1ccccc1-n1ccnc1)N1CCOCC1,372.2394,[M+H]+,20.0,val,CC(C)C(CNC(=O)NCc1ccccc1-n1ccnc1)N1CCOCC1 +485027,CC(C)C(CNC(=O)NCc1ccccc1-n1ccnc1)N1CCOCC1,372.2394,[M+H]+,60.0,val,CC(C)C(CNC(=O)NCc1ccccc1-n1ccnc1)N1CCOCC1 +485028,CC(C)C(CNC(=O)NCc1ccccc1-n1ccnc1)N1CCOCC1,372.2394,[M+H]+,30.0,val,CC(C)C(CNC(=O)NCc1ccccc1-n1ccnc1)N1CCOCC1 +485029,CC(C)C(CNC(=O)NCc1ccccc1-n1ccnc1)N1CCOCC1,372.2394,[M+H]+,20.0,val,CC(C)C(CNC(=O)NCc1ccccc1-n1ccnc1)N1CCOCC1 +485030,CC(C)C(CNC(=O)NCc1ccccc1-n1ccnc1)N1CCOCC1,372.2394,[M+H]+,60.0,val,CC(C)C(CNC(=O)NCc1ccccc1-n1ccnc1)N1CCOCC1 +485031,CC(C)C(CNC(=O)NCc1ccccc1-n1ccnc1)N1CCOCC1,372.2394,[M+H]+,30.0,val,CC(C)C(CNC(=O)NCc1ccccc1-n1ccnc1)N1CCOCC1 +485032,CC(C)C(CNC(=O)NCc1ccccc1-n1ccnc1)N1CCOCC1,372.2394,[M+H]+,20.0,val,CC(C)C(CNC(=O)NCc1ccccc1-n1ccnc1)N1CCOCC1 +485033,CCC(C)n1ncc(C(=O)Nc2cc(OCCN(C)C)ncc2)c1C1CC1,372.2394,[M+H]+,20.0,val,CCC(C)n1ncc(C(=O)Nc2ccnc(OCCN(C)C)c2)c1C1CC1 +485034,CCC(C)n1ncc(C(=O)Nc2cc(OCCN(C)C)ncc2)c1C1CC1,372.2394,[M+H]+,20.0,val,CCC(C)n1ncc(C(=O)Nc2ccnc(OCCN(C)C)c2)c1C1CC1 +485035,CCC(C)n1ncc(C(=O)Nc2cc(OCCN(C)C)ncc2)c1C1CC1,372.2394,[M+H]+,60.0,val,CCC(C)n1ncc(C(=O)Nc2ccnc(OCCN(C)C)c2)c1C1CC1 +485036,CCC(C)n1ncc(C(=O)Nc2cc(OCCN(C)C)ncc2)c1C1CC1,372.2394,[M+H]+,15.0,val,CCC(C)n1ncc(C(=O)Nc2ccnc(OCCN(C)C)c2)c1C1CC1 +485037,CCC(C)n1ncc(C(=O)Nc2cc(OCCN(C)C)ncc2)c1C1CC1,372.2394,[M+H]+,20.0,val,CCC(C)n1ncc(C(=O)Nc2ccnc(OCCN(C)C)c2)c1C1CC1 +485038,CCC(C)n1ncc(C(=O)Nc2cc(OCCN(C)C)ncc2)c1C1CC1,372.2394,[M+H]+,60.0,val,CCC(C)n1ncc(C(=O)Nc2ccnc(OCCN(C)C)c2)c1C1CC1 +485039,CCC(C)n1ncc(C(=O)Nc2cc(OCCN(C)C)ncc2)c1C1CC1,372.2394,[M+H]+,15.0,val,CCC(C)n1ncc(C(=O)Nc2ccnc(OCCN(C)C)c2)c1C1CC1 +485040,CCC(C)n1ncc(C(=O)Nc2cc(OCCN(C)C)ncc2)c1C1CC1,372.2394,[M+H]+,20.0,val,CCC(C)n1ncc(C(=O)Nc2ccnc(OCCN(C)C)c2)c1C1CC1 +485041,O=C(CC1(n2cccc2)CCOCC1)Nc1n[nH]c(CCC2CCCC2)n1,370.22485,[M-H]-,20.0,val,O=C(CC1(n2cccc2)CCOCC1)Nc1n[nH]c(CCC2CCCC2)n1 +485042,O=C(CC1(n2cccc2)CCOCC1)Nc1n[nH]c(CCC2CCCC2)n1,370.22485,[M-H]-,20.0,val,O=C(CC1(n2cccc2)CCOCC1)Nc1n[nH]c(CCC2CCCC2)n1 +485043,O=C(CC1(n2cccc2)CCOCC1)Nc1n[nH]c(CCC2CCCC2)n1,370.22485,[M-H]-,60.0,val,O=C(CC1(n2cccc2)CCOCC1)Nc1n[nH]c(CCC2CCCC2)n1 +485044,O=C(CC1(n2cccc2)CCOCC1)Nc1n[nH]c(CCC2CCCC2)n1,370.22485,[M-H]-,20.0,val,O=C(CC1(n2cccc2)CCOCC1)Nc1n[nH]c(CCC2CCCC2)n1 +485045,O=C(CC1(n2cccc2)CCOCC1)Nc1n[nH]c(CCC2CCCC2)n1,370.22485,[M-H]-,45.0,val,O=C(CC1(n2cccc2)CCOCC1)Nc1n[nH]c(CCC2CCCC2)n1 +485046,O=C(CC1(n2cccc2)CCOCC1)Nc1n[nH]c(CCC2CCCC2)n1,370.22485,[M-H]-,60.0,val,O=C(CC1(n2cccc2)CCOCC1)Nc1n[nH]c(CCC2CCCC2)n1 +485047,O=C(CC1(n2cccc2)CCOCC1)Nc1n[nH]c(CCC2CCCC2)n1,370.22485,[M-H]-,20.0,val,O=C(CC1(n2cccc2)CCOCC1)Nc1n[nH]c(CCC2CCCC2)n1 +485048,O=C(CC1(n2cccc2)CCOCC1)Nc1n[nH]c(CCC2CCCC2)n1,370.22485,[M-H]-,45.0,val,O=C(CC1(n2cccc2)CCOCC1)Nc1n[nH]c(CCC2CCCC2)n1 +485049,O=C(CC1(n2cccc2)CCOCC1)Nc1n[nH]c(CCC2CCCC2)n1,354.22884,[M+H-H2O]+,20.0,val,O=C(CC1(n2cccc2)CCOCC1)Nc1n[nH]c(CCC2CCCC2)n1 +485050,O=C(CC1(n2cccc2)CCOCC1)Nc1n[nH]c(CCC2CCCC2)n1,354.22884,[M+H-H2O]+,20.0,val,O=C(CC1(n2cccc2)CCOCC1)Nc1n[nH]c(CCC2CCCC2)n1 +485051,O=C(CC1(n2cccc2)CCOCC1)Nc1n[nH]c(CCC2CCCC2)n1,354.22884,[M+H-H2O]+,60.0,val,O=C(CC1(n2cccc2)CCOCC1)Nc1n[nH]c(CCC2CCCC2)n1 +485052,O=C(CC1(n2cccc2)CCOCC1)Nc1n[nH]c(CCC2CCCC2)n1,354.22884,[M+H-H2O]+,45.0,val,O=C(CC1(n2cccc2)CCOCC1)Nc1n[nH]c(CCC2CCCC2)n1 +485053,O=C(CC1(n2cccc2)CCOCC1)Nc1n[nH]c(CCC2CCCC2)n1,372.2394,[M+H]+,20.0,val,O=C(CC1(n2cccc2)CCOCC1)Nc1n[nH]c(CCC2CCCC2)n1 +485054,O=C(CC1(n2cccc2)CCOCC1)Nc1n[nH]c(CCC2CCCC2)n1,372.2394,[M+H]+,20.0,val,O=C(CC1(n2cccc2)CCOCC1)Nc1n[nH]c(CCC2CCCC2)n1 +485055,O=C(CC1(n2cccc2)CCOCC1)Nc1n[nH]c(CCC2CCCC2)n1,372.2394,[M+H]+,60.0,val,O=C(CC1(n2cccc2)CCOCC1)Nc1n[nH]c(CCC2CCCC2)n1 +485056,O=C(CC1(n2cccc2)CCOCC1)Nc1n[nH]c(CCC2CCCC2)n1,372.2394,[M+H]+,30.0,val,O=C(CC1(n2cccc2)CCOCC1)Nc1n[nH]c(CCC2CCCC2)n1 +485057,O=C(CC1(n2cccc2)CCOCC1)Nc1n[nH]c(CCC2CCCC2)n1,372.2394,[M+H]+,20.0,val,O=C(CC1(n2cccc2)CCOCC1)Nc1n[nH]c(CCC2CCCC2)n1 +485058,O=C(CC1(n2cccc2)CCOCC1)Nc1n[nH]c(CCC2CCCC2)n1,372.2394,[M+H]+,60.0,val,O=C(CC1(n2cccc2)CCOCC1)Nc1n[nH]c(CCC2CCCC2)n1 +485059,O=C(CC1(n2cccc2)CCOCC1)Nc1n[nH]c(CCC2CCCC2)n1,372.2394,[M+H]+,30.0,val,O=C(CC1(n2cccc2)CCOCC1)Nc1n[nH]c(CCC2CCCC2)n1 +485060,O=C(CC1(n2cccc2)CCOCC1)Nc1n[nH]c(CCC2CCCC2)n1,372.2394,[M+H]+,20.0,val,O=C(CC1(n2cccc2)CCOCC1)Nc1n[nH]c(CCC2CCCC2)n1 +485061,Cn1c(N2CC3CN(S(=O)(=O)N4CCCCCC4)CC3C2)nc2ccccc21,404.21147,[M+H]+,20.0,val,Cn1c(N2CC3CN(S(=O)(=O)N4CCCCCC4)CC3C2)nc2ccccc21 +485062,Cn1c(N2CC3CN(S(=O)(=O)N4CCCCCC4)CC3C2)nc2ccccc21,404.21147,[M+H]+,20.0,val,Cn1c(N2CC3CN(S(=O)(=O)N4CCCCCC4)CC3C2)nc2ccccc21 +485063,Cn1c(N2CC3CN(S(=O)(=O)N4CCCCCC4)CC3C2)nc2ccccc21,404.21147,[M+H]+,60.0,val,Cn1c(N2CC3CN(S(=O)(=O)N4CCCCCC4)CC3C2)nc2ccccc21 +485064,Cn1c(N2CC3CN(S(=O)(=O)N4CCCCCC4)CC3C2)nc2ccccc21,404.21147,[M+H]+,15.0,val,Cn1c(N2CC3CN(S(=O)(=O)N4CCCCCC4)CC3C2)nc2ccccc21 +485065,Cn1c(N2CC3CN(S(=O)(=O)N4CCCCCC4)CC3C2)nc2ccccc21,404.21147,[M+H]+,20.0,val,Cn1c(N2CC3CN(S(=O)(=O)N4CCCCCC4)CC3C2)nc2ccccc21 +485066,COCC1(O)CCN(C(=O)C2(c3ccc(C)cc3)CCOCC2)CC1,348.21693,[M+H]+,20.0,val,COCC1(O)CCN(C(=O)C2(c3ccc(C)cc3)CCOCC2)CC1 +485067,COCC1(O)CCN(C(=O)C2(c3ccc(C)cc3)CCOCC2)CC1,348.21693,[M+H]+,20.0,val,COCC1(O)CCN(C(=O)C2(c3ccc(C)cc3)CCOCC2)CC1 +485068,COCC1(O)CCN(C(=O)C2(c3ccc(C)cc3)CCOCC2)CC1,348.21693,[M+H]+,60.0,val,COCC1(O)CCN(C(=O)C2(c3ccc(C)cc3)CCOCC2)CC1 +485069,COCC1(O)CCN(C(=O)C2(c3ccc(C)cc3)CCOCC2)CC1,348.21693,[M+H]+,30.0,val,COCC1(O)CCN(C(=O)C2(c3ccc(C)cc3)CCOCC2)CC1 +485070,COCC1(O)CCN(C(=O)C2(c3ccc(C)cc3)CCOCC2)CC1,348.21693,[M+H]+,20.0,val,COCC1(O)CCN(C(=O)C2(c3ccc(C)cc3)CCOCC2)CC1 +485071,COCC1(O)CCN(C(=O)C2(c3ccc(C)cc3)CCOCC2)CC1,348.21693,[M+H]+,60.0,val,COCC1(O)CCN(C(=O)C2(c3ccc(C)cc3)CCOCC2)CC1 +485072,COCC1(O)CCN(C(=O)C2(c3ccc(C)cc3)CCOCC2)CC1,348.21693,[M+H]+,30.0,val,COCC1(O)CCN(C(=O)C2(c3ccc(C)cc3)CCOCC2)CC1 +485073,COCC1(O)CCN(C(=O)C2(c3ccc(C)cc3)CCOCC2)CC1,348.21693,[M+H]+,20.0,val,COCC1(O)CCN(C(=O)C2(c3ccc(C)cc3)CCOCC2)CC1 +485074,CCOC(=O)C1(Cc2ccccc2)CCCN(C(=O)OC(C)(C)C)C1,348.21693,[M+H]+,20.0,val,CCOC(=O)C1(Cc2ccccc2)CCCN(C(=O)OC(C)(C)C)C1 +485075,CCOC(=O)C1(Cc2ccccc2)CCCN(C(=O)OC(C)(C)C)C1,348.21693,[M+H]+,20.0,val,CCOC(=O)C1(Cc2ccccc2)CCCN(C(=O)OC(C)(C)C)C1 +485076,CCOC(=O)C1(Cc2ccccc2)CCCN(C(=O)OC(C)(C)C)C1,348.21693,[M+H]+,45.0,val,CCOC(=O)C1(Cc2ccccc2)CCCN(C(=O)OC(C)(C)C)C1 +485077,CCOC(=O)C1(Cc2ccccc2)CCCN(C(=O)OC(C)(C)C)C1,348.21693,[M+H]+,60.0,val,CCOC(=O)C1(Cc2ccccc2)CCCN(C(=O)OC(C)(C)C)C1 +485078,CCOC(=O)C1(Cc2ccccc2)CCCN(C(=O)OC(C)(C)C)C1,348.21693,[M+H]+,20.0,val,CCOC(=O)C1(Cc2ccccc2)CCCN(C(=O)OC(C)(C)C)C1 +485079,COc1c(OC)cc(C(C)NC(=O)CN2CCOC3(CCC3)C2)c(C)c1,363.22783,[M+H]+,20.0,val,COc1cc(C)c(C(C)NC(=O)CN2CCOC3(CCC3)C2)cc1OC +485080,COc1c(OC)cc(C(C)NC(=O)CN2CCOC3(CCC3)C2)c(C)c1,363.22783,[M+H]+,20.0,val,COc1cc(C)c(C(C)NC(=O)CN2CCOC3(CCC3)C2)cc1OC +485081,COc1c(OC)cc(C(C)NC(=O)CN2CCOC3(CCC3)C2)c(C)c1,363.22783,[M+H]+,15.0,val,COc1cc(C)c(C(C)NC(=O)CN2CCOC3(CCC3)C2)cc1OC +485082,COc1c(OC)cc(C(C)NC(=O)CN2CCOC3(CCC3)C2)c(C)c1,363.22783,[M+H]+,60.0,val,COc1cc(C)c(C(C)NC(=O)CN2CCOC3(CCC3)C2)cc1OC +485083,COc1c(OC)cc(C(C)NC(=O)CN2CCOC3(CCC3)C2)c(C)c1,363.22783,[M+H]+,30.0,val,COc1cc(C)c(C(C)NC(=O)CN2CCOC3(CCC3)C2)cc1OC +485084,COc1c(OC)cc(C(C)NC(=O)CN2CCOC3(CCC3)C2)c(C)c1,363.22783,[M+H]+,20.0,val,COc1cc(C)c(C(C)NC(=O)CN2CCOC3(CCC3)C2)cc1OC +485085,COc1c(OC)cc(C(C)NC(=O)CN2CCOC3(CCC3)C2)c(C)c1,363.22783,[M+H]+,60.0,val,COc1cc(C)c(C(C)NC(=O)CN2CCOC3(CCC3)C2)cc1OC +485086,COc1c(OC)cc(C(C)NC(=O)CN2CCOC3(CCC3)C2)c(C)c1,363.22783,[M+H]+,20.0,val,COc1cc(C)c(C(C)NC(=O)CN2CCOC3(CCC3)C2)cc1OC +485087,CCCC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1,397.18996,[M+Cl]-,20.0,val,CCCC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1 +485088,CCCC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1,397.18996,[M+Cl]-,20.0,val,CCCC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1 +485089,CCCC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1,397.18996,[M+Cl]-,15.0,val,CCCC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1 +485090,CCCC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1,407.21876,[M+FA]-,20.0,val,CCCC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1 +485091,CCCC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1,407.21876,[M+FA]-,20.0,val,CCCC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1 +485092,CCCC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1,407.21876,[M+FA]-,60.0,val,CCCC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1 +485093,CCCC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1,407.21876,[M+FA]-,15.0,val,CCCC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1 +485094,CCCC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1,407.21876,[M+FA]-,20.0,val,CCCC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1 +485095,CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C=O)CC(C)C,407.21876,[M+FA]-,20.0,val,CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C=O)CC(C)C +485096,CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C=O)CC(C)C,407.21876,[M+FA]-,20.0,val,CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C=O)CC(C)C +485097,CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C=O)CC(C)C,407.21876,[M+FA]-,60.0,val,CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C=O)CC(C)C +485098,CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C=O)CC(C)C,407.21876,[M+FA]-,15.0,val,CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C=O)CC(C)C +485099,CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C=O)CC(C)C,407.21876,[M+FA]-,20.0,val,CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C=O)CC(C)C +485100,CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C=O)CC(C)C,363.22783,[M+H]+,20.0,val,CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C=O)CC(C)C +485101,CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C=O)CC(C)C,363.22783,[M+H]+,20.0,val,CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C=O)CC(C)C +485102,CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C=O)CC(C)C,363.22783,[M+H]+,60.0,val,CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C=O)CC(C)C +485103,CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C=O)CC(C)C,363.22783,[M+H]+,15.0,val,CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C=O)CC(C)C +485104,CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C=O)CC(C)C,363.22783,[M+H]+,20.0,val,CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C=O)CC(C)C +485105,CCCC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1,363.22783,[M+H]+,20.0,val,CCCC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1 +485106,CCCC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1,363.22783,[M+H]+,20.0,val,CCCC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1 +485107,CCCC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1,363.22783,[M+H]+,60.0,val,CCCC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1 +485108,CCCC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1,363.22783,[M+H]+,15.0,val,CCCC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1 +485109,CCCC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1,363.22783,[M+H]+,20.0,val,CCCC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1 +485110,CCCC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1,363.22783,[M+H]+,60.0,val,CCCC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1 +485111,CCCC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1,363.22783,[M+H]+,15.0,val,CCCC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1 +485112,CCCC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1,363.22783,[M+H]+,20.0,val,CCCC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1 +485113,COC(=O)Cc1ccc(CN2CCN(C(=O)OC(C)(C)C)[C@@H](C)C2)cc1,363.22783,[M+H]+,20.0,val,COC(=O)Cc1ccc(CN2CCN(C(=O)OC(C)(C)C)[C@@H](C)C2)cc1 +485114,COC(=O)Cc1ccc(CN2CCN(C(=O)OC(C)(C)C)[C@@H](C)C2)cc1,363.22783,[M+H]+,20.0,val,COC(=O)Cc1ccc(CN2CCN(C(=O)OC(C)(C)C)[C@@H](C)C2)cc1 +485115,COC(=O)Cc1ccc(CN2CCN(C(=O)OC(C)(C)C)[C@@H](C)C2)cc1,363.22783,[M+H]+,60.0,val,COC(=O)Cc1ccc(CN2CCN(C(=O)OC(C)(C)C)[C@@H](C)C2)cc1 +485116,COC(=O)Cc1ccc(CN2CCN(C(=O)OC(C)(C)C)[C@@H](C)C2)cc1,363.22783,[M+H]+,15.0,val,COC(=O)Cc1ccc(CN2CCN(C(=O)OC(C)(C)C)[C@@H](C)C2)cc1 +485117,COC(=O)Cc1ccc(CN2CCN(C(=O)OC(C)(C)C)[C@@H](C)C2)cc1,363.22783,[M+H]+,20.0,val,COC(=O)Cc1ccc(CN2CCN(C(=O)OC(C)(C)C)[C@@H](C)C2)cc1 +485118,COC(=O)Cc1ccc(CN2CCN(C(=O)OC(C)(C)C)[C@@H](C)C2)cc1,363.22783,[M+H]+,60.0,val,COC(=O)Cc1ccc(CN2CCN(C(=O)OC(C)(C)C)[C@@H](C)C2)cc1 +485119,COC(=O)Cc1ccc(CN2CCN(C(=O)OC(C)(C)C)[C@@H](C)C2)cc1,363.22783,[M+H]+,15.0,val,COC(=O)Cc1ccc(CN2CCN(C(=O)OC(C)(C)C)[C@@H](C)C2)cc1 +485120,COC(=O)Cc1ccc(CN2CCN(C(=O)OC(C)(C)C)[C@@H](C)C2)cc1,363.22783,[M+H]+,20.0,val,COC(=O)Cc1ccc(CN2CCN(C(=O)OC(C)(C)C)[C@@H](C)C2)cc1 +485121,COC(=O)Cc1ccc(CN2CCN(C(=O)OC(C)(C)C)[C@@H](C)C2)cc1,363.22783,[M+H]+,20.0,val,COC(=O)Cc1ccc(CN2CCN(C(=O)OC(C)(C)C)[C@@H](C)C2)cc1 +485122,COC(=O)Cc1ccc(CN2CCN(C(=O)OC(C)(C)C)[C@@H](C)C2)cc1,363.22783,[M+H]+,20.0,val,COC(=O)Cc1ccc(CN2CCN(C(=O)OC(C)(C)C)[C@@H](C)C2)cc1 +485123,COC(=O)Cc1ccc(CN2CCN(C(=O)OC(C)(C)C)[C@@H](C)C2)cc1,363.22783,[M+H]+,60.0,val,COC(=O)Cc1ccc(CN2CCN(C(=O)OC(C)(C)C)[C@@H](C)C2)cc1 +485124,COC(=O)Cc1ccc(CN2CCN(C(=O)OC(C)(C)C)[C@@H](C)C2)cc1,363.22783,[M+H]+,15.0,val,COC(=O)Cc1ccc(CN2CCN(C(=O)OC(C)(C)C)[C@@H](C)C2)cc1 +485125,COC(=O)Cc1ccc(CN2CCN(C(=O)OC(C)(C)C)[C@@H](C)C2)cc1,363.22783,[M+H]+,20.0,val,COC(=O)Cc1ccc(CN2CCN(C(=O)OC(C)(C)C)[C@@H](C)C2)cc1 +485126,COC(=O)Cc1ccc(CN2CCN(C(=O)OC(C)(C)C)[C@@H](C)C2)cc1,363.22783,[M+H]+,60.0,val,COC(=O)Cc1ccc(CN2CCN(C(=O)OC(C)(C)C)[C@@H](C)C2)cc1 +485127,COC(=O)Cc1ccc(CN2CCN(C(=O)OC(C)(C)C)[C@@H](C)C2)cc1,363.22783,[M+H]+,15.0,val,COC(=O)Cc1ccc(CN2CCN(C(=O)OC(C)(C)C)[C@@H](C)C2)cc1 +485128,COC(=O)Cc1ccc(CN2CCN(C(=O)OC(C)(C)C)[C@@H](C)C2)cc1,363.22783,[M+H]+,20.0,val,COC(=O)Cc1ccc(CN2CCN(C(=O)OC(C)(C)C)[C@@H](C)C2)cc1 +485129,CCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1N[C@H](C)c1ccccc1,363.22783,[M+H]+,20.0,val,CCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1N[C@H](C)c1ccccc1 +485130,CCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1N[C@H](C)c1ccccc1,363.22783,[M+H]+,20.0,val,CCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1N[C@H](C)c1ccccc1 +485131,CCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1N[C@H](C)c1ccccc1,363.22783,[M+H]+,60.0,val,CCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1N[C@H](C)c1ccccc1 +485132,CCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1N[C@H](C)c1ccccc1,363.22783,[M+H]+,15.0,val,CCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1N[C@H](C)c1ccccc1 +485133,CCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1N[C@H](C)c1ccccc1,363.22783,[M+H]+,20.0,val,CCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1N[C@H](C)c1ccccc1 +485134,CCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1N[C@H](C)c1ccccc1,363.22783,[M+H]+,60.0,val,CCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1N[C@H](C)c1ccccc1 +485135,CCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1N[C@H](C)c1ccccc1,363.22783,[M+H]+,20.0,val,CCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1N[C@H](C)c1ccccc1 +485136,CCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1N[C@H](C)c1ccccc1,363.22783,[M+H]+,15.0,val,CCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1N[C@H](C)c1ccccc1 +485137,CN(C)CC1CCN(C(=O)C(C)(C)Cc2nc3ccccc3[nH]2)CC1,341.23469,[M-H]-,20.0,val,CN(C)CC1CCN(C(=O)C(C)(C)Cc2nc3ccccc3[nH]2)CC1 +485138,CN(C)CC1CCN(C(=O)C(C)(C)Cc2nc3ccccc3[nH]2)CC1,341.23469,[M-H]-,20.0,val,CN(C)CC1CCN(C(=O)C(C)(C)Cc2nc3ccccc3[nH]2)CC1 +485139,CN(C)CC1CCN(C(=O)C(C)(C)Cc2nc3ccccc3[nH]2)CC1,341.23469,[M-H]-,60.0,val,CN(C)CC1CCN(C(=O)C(C)(C)Cc2nc3ccccc3[nH]2)CC1 +485140,CN(C)CC1CCN(C(=O)C(C)(C)Cc2nc3ccccc3[nH]2)CC1,341.23469,[M-H]-,20.0,val,CN(C)CC1CCN(C(=O)C(C)(C)Cc2nc3ccccc3[nH]2)CC1 +485141,CN(C)CC1CCN(C(=O)C(C)(C)Cc2nc3ccccc3[nH]2)CC1,341.23469,[M-H]-,45.0,val,CN(C)CC1CCN(C(=O)C(C)(C)Cc2nc3ccccc3[nH]2)CC1 +485142,CN(C)CC1CCN(C(=O)C(C)(C)Cc2nc3ccccc3[nH]2)CC1,377.21136,[M+Cl]-,20.0,val,CN(C)CC1CCN(C(=O)C(C)(C)Cc2nc3ccccc3[nH]2)CC1 +485143,CN(C)CC1CCN(C(=O)C(C)(C)Cc2nc3ccccc3[nH]2)CC1,377.21136,[M+Cl]-,15.0,val,CN(C)CC1CCN(C(=O)C(C)(C)Cc2nc3ccccc3[nH]2)CC1 +485144,CN(C)CC1CCN(C(=O)C(C)(C)Cc2nc3ccccc3[nH]2)CC1,377.21136,[M+Cl]-,20.0,val,CN(C)CC1CCN(C(=O)C(C)(C)Cc2nc3ccccc3[nH]2)CC1 +485145,CN(C)CC1CCN(C(=O)C(C)(C)Cc2nc3ccccc3[nH]2)CC1,343.24924,[M+H]+,20.0,val,CN(C)CC1CCN(C(=O)C(C)(C)Cc2nc3ccccc3[nH]2)CC1 +485146,CN(C)CC1CCN(C(=O)C(C)(C)Cc2nc3ccccc3[nH]2)CC1,343.24924,[M+H]+,20.0,val,CN(C)CC1CCN(C(=O)C(C)(C)Cc2nc3ccccc3[nH]2)CC1 +485147,CN(C)CC1CCN(C(=O)C(C)(C)Cc2nc3ccccc3[nH]2)CC1,343.24924,[M+H]+,60.0,val,CN(C)CC1CCN(C(=O)C(C)(C)Cc2nc3ccccc3[nH]2)CC1 +485148,CN(C)CC1CCN(C(=O)C(C)(C)Cc2nc3ccccc3[nH]2)CC1,343.24924,[M+H]+,30.0,val,CN(C)CC1CCN(C(=O)C(C)(C)Cc2nc3ccccc3[nH]2)CC1 +485149,CN(C)CC1CCN(C(=O)C(C)(C)Cc2nc3ccccc3[nH]2)CC1,343.24924,[M+H]+,20.0,val,CN(C)CC1CCN(C(=O)C(C)(C)Cc2nc3ccccc3[nH]2)CC1 +485150,CN(C)CC1CCN(C(=O)C(C)(C)Cc2nc3ccccc3[nH]2)CC1,343.24924,[M+H]+,60.0,val,CN(C)CC1CCN(C(=O)C(C)(C)Cc2nc3ccccc3[nH]2)CC1 +485151,CN(C)CC1CCN(C(=O)C(C)(C)Cc2nc3ccccc3[nH]2)CC1,343.24924,[M+H]+,30.0,val,CN(C)CC1CCN(C(=O)C(C)(C)Cc2nc3ccccc3[nH]2)CC1 +485152,CN(C)CC1CCN(C(=O)C(C)(C)Cc2nc3ccccc3[nH]2)CC1,343.24924,[M+H]+,20.0,val,CN(C)CC1CCN(C(=O)C(C)(C)Cc2nc3ccccc3[nH]2)CC1 +485153,O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCCCCC(=O)ON1C(=O)CC(S(=O)(=O)O)C1=O,535.1527,[M+H]+,20.0,val,O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCCCCC(=O)ON1C(=O)CC(S(=O)(=O)O)C1=O +485154,O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCCCCC(=O)ON1C(=O)CC(S(=O)(=O)O)C1=O,535.1527,[M+H]+,20.0,val,O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCCCCC(=O)ON1C(=O)CC(S(=O)(=O)O)C1=O +485155,O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCCCCC(=O)ON1C(=O)CC(S(=O)(=O)O)C1=O,535.1527,[M+H]+,60.0,val,O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCCCCC(=O)ON1C(=O)CC(S(=O)(=O)O)C1=O +485156,O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCCCCC(=O)ON1C(=O)CC(S(=O)(=O)O)C1=O,535.1527,[M+H]+,30.0,val,O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCCCCC(=O)ON1C(=O)CC(S(=O)(=O)O)C1=O +485157,O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCCCCC(=O)ON1C(=O)CC(S(=O)(=O)O)C1=O,535.1527,[M+H]+,20.0,val,O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCCCCC(=O)ON1C(=O)CC(S(=O)(=O)O)C1=O +485158,O=c1occ(CN2CCOCC2)c(O)c1CN1CCN(C2CCOCC2)CC1,394.23365,[M+H]+,20.0,val,O=c1occ(CN2CCOCC2)c(O)c1CN1CCN(C2CCOCC2)CC1 +485159,O=c1occ(CN2CCOCC2)c(O)c1CN1CCN(C2CCOCC2)CC1,394.23365,[M+H]+,20.0,val,O=c1occ(CN2CCOCC2)c(O)c1CN1CCN(C2CCOCC2)CC1 +485160,O=c1occ(CN2CCOCC2)c(O)c1CN1CCN(C2CCOCC2)CC1,394.23365,[M+H]+,60.0,val,O=c1occ(CN2CCOCC2)c(O)c1CN1CCN(C2CCOCC2)CC1 +485161,O=c1occ(CN2CCOCC2)c(O)c1CN1CCN(C2CCOCC2)CC1,394.23365,[M+H]+,30.0,val,O=c1occ(CN2CCOCC2)c(O)c1CN1CCN(C2CCOCC2)CC1 +485162,O=c1occ(CN2CCOCC2)c(O)c1CN1CCN(C2CCOCC2)CC1,394.23365,[M+H]+,20.0,val,O=c1occ(CN2CCOCC2)c(O)c1CN1CCN(C2CCOCC2)CC1 +485163,O=C(CN1CCC(N(c2ncncc2)C2CC2)CC1)N1CCCCCC1,358.26014,[M+H]+,20.0,val,O=C(CN1CCC(N(c2ccncn2)C2CC2)CC1)N1CCCCCC1 +485164,O=C(CN1CCC(N(c2ncncc2)C2CC2)CC1)N1CCCCCC1,358.26014,[M+H]+,20.0,val,O=C(CN1CCC(N(c2ccncn2)C2CC2)CC1)N1CCCCCC1 +485165,O=C(CN1CCC(N(c2ncncc2)C2CC2)CC1)N1CCCCCC1,358.26014,[M+H]+,60.0,val,O=C(CN1CCC(N(c2ccncn2)C2CC2)CC1)N1CCCCCC1 +485166,O=C(CN1CCC(N(c2ncncc2)C2CC2)CC1)N1CCCCCC1,358.26014,[M+H]+,20.0,val,O=C(CN1CCC(N(c2ccncn2)C2CC2)CC1)N1CCCCCC1 +485167,O=C(CN1CCC(N(c2ncncc2)C2CC2)CC1)N1CCCCCC1,358.26014,[M+H]+,45.0,val,O=C(CN1CCC(N(c2ccncn2)C2CC2)CC1)N1CCCCCC1 +485168,O=C(CN1CCC(N(c2ncncc2)C2CC2)CC1)N1CCCCCC1,358.26014,[M+H]+,60.0,val,O=C(CN1CCC(N(c2ccncn2)C2CC2)CC1)N1CCCCCC1 +485169,O=C(CN1CCC(N(c2ncncc2)C2CC2)CC1)N1CCCCCC1,358.26014,[M+H]+,20.0,val,O=C(CN1CCC(N(c2ccncn2)C2CC2)CC1)N1CCCCCC1 +485170,O=C(CN1CCC(N(c2ncncc2)C2CC2)CC1)N1CCCCCC1,358.26014,[M+H]+,45.0,val,O=C(CN1CCC(N(c2ccncn2)C2CC2)CC1)N1CCCCCC1 +485171,CCN1CCN(CC#CCOC2CCN(c3cncc(C)n3)CC2)CC1,358.26014,[M+H]+,20.0,val,CCN1CCN(CC#CCOC2CCN(c3cncc(C)n3)CC2)CC1 +485172,CCN1CCN(CC#CCOC2CCN(c3cncc(C)n3)CC2)CC1,358.26014,[M+H]+,20.0,val,CCN1CCN(CC#CCOC2CCN(c3cncc(C)n3)CC2)CC1 +485173,CCN1CCN(CC#CCOC2CCN(c3cncc(C)n3)CC2)CC1,358.26014,[M+H]+,45.0,val,CCN1CCN(CC#CCOC2CCN(c3cncc(C)n3)CC2)CC1 +485174,CCN1CCN(CC#CCOC2CCN(c3cncc(C)n3)CC2)CC1,358.26014,[M+H]+,60.0,val,CCN1CCN(CC#CCOC2CCN(c3cncc(C)n3)CC2)CC1 +485175,CCN1CCN(CC#CCOC2CCN(c3cncc(C)n3)CC2)CC1,358.26014,[M+H]+,20.0,val,CCN1CCN(CC#CCOC2CCN(c3cncc(C)n3)CC2)CC1 +485176,CCN1CCN(CC#CCOC2CCN(c3cncc(C)n3)CC2)CC1,358.26014,[M+H]+,45.0,val,CCN1CCN(CC#CCOC2CCN(c3cncc(C)n3)CC2)CC1 +485177,CCN1CCN(CC#CCOC2CCN(c3cncc(C)n3)CC2)CC1,358.26014,[M+H]+,60.0,val,CCN1CCN(CC#CCOC2CCN(c3cncc(C)n3)CC2)CC1 +485178,CCN1CCN(CC#CCOC2CCN(c3cncc(C)n3)CC2)CC1,358.26014,[M+H]+,20.0,val,CCN1CCN(CC#CCOC2CCN(c3cncc(C)n3)CC2)CC1 +485179,CC1(C)CN(C(=O)COCC(=O)N2CC(C)(C)[C@H]3COC[C@H]32)[C@H]2COC[C@H]21,381.2384,[M+H]+,20.0,val,CC1(C)CN(C(=O)COCC(=O)N2CC(C)(C)[C@H]3COC[C@H]32)[C@H]2COC[C@H]21 +485180,CC1(C)CN(C(=O)COCC(=O)N2CC(C)(C)[C@H]3COC[C@H]32)[C@H]2COC[C@H]21,381.2384,[M+H]+,20.0,val,CC1(C)CN(C(=O)COCC(=O)N2CC(C)(C)[C@H]3COC[C@H]32)[C@H]2COC[C@H]21 +485181,CC1(C)CN(C(=O)COCC(=O)N2CC(C)(C)[C@H]3COC[C@H]32)[C@H]2COC[C@H]21,381.2384,[M+H]+,60.0,val,CC1(C)CN(C(=O)COCC(=O)N2CC(C)(C)[C@H]3COC[C@H]32)[C@H]2COC[C@H]21 +485182,CC1(C)CN(C(=O)COCC(=O)N2CC(C)(C)[C@H]3COC[C@H]32)[C@H]2COC[C@H]21,381.2384,[M+H]+,20.0,val,CC1(C)CN(C(=O)COCC(=O)N2CC(C)(C)[C@H]3COC[C@H]32)[C@H]2COC[C@H]21 +485183,CC1(C)CN(C(=O)COCC(=O)N2CC(C)(C)[C@H]3COC[C@H]32)[C@H]2COC[C@H]21,381.2384,[M+H]+,45.0,val,CC1(C)CN(C(=O)COCC(=O)N2CC(C)(C)[C@H]3COC[C@H]32)[C@H]2COC[C@H]21 +485184,CC1(C)CN(C(=O)COCC(=O)N2CC(C)(C)[C@H]3COC[C@H]32)[C@H]2COC[C@H]21,381.2384,[M+H]+,60.0,val,CC1(C)CN(C(=O)COCC(=O)N2CC(C)(C)[C@H]3COC[C@H]32)[C@H]2COC[C@H]21 +485185,CC1(C)CN(C(=O)COCC(=O)N2CC(C)(C)[C@H]3COC[C@H]32)[C@H]2COC[C@H]21,381.2384,[M+H]+,20.0,val,CC1(C)CN(C(=O)COCC(=O)N2CC(C)(C)[C@H]3COC[C@H]32)[C@H]2COC[C@H]21 +485186,CC1(C)CN(C(=O)COCC(=O)N2CC(C)(C)[C@H]3COC[C@H]32)[C@H]2COC[C@H]21,381.2384,[M+H]+,45.0,val,CC1(C)CN(C(=O)COCC(=O)N2CC(C)(C)[C@H]3COC[C@H]32)[C@H]2COC[C@H]21 +485187,CC1(C)CN(C(=O)COCC(=O)N2CC(C)(C)[C@H]3COC[C@H]32)[C@H]2COC[C@H]21,403.22034,[M+Na]+,20.0,val,CC1(C)CN(C(=O)COCC(=O)N2CC(C)(C)[C@H]3COC[C@H]32)[C@H]2COC[C@H]21 +485188,CC1(C)CN(C(=O)COCC(=O)N2CC(C)(C)[C@H]3COC[C@H]32)[C@H]2COC[C@H]21,403.22034,[M+Na]+,60.0,val,CC1(C)CN(C(=O)COCC(=O)N2CC(C)(C)[C@H]3COC[C@H]32)[C@H]2COC[C@H]21 +485189,CC1(C)CN(C(=O)COCC(=O)N2CC(C)(C)[C@H]3COC[C@H]32)[C@H]2COC[C@H]21,403.22034,[M+Na]+,20.0,val,CC1(C)CN(C(=O)COCC(=O)N2CC(C)(C)[C@H]3COC[C@H]32)[C@H]2COC[C@H]21 +485190,CC1(C)CN(C(=O)COCC(=O)N2CC(C)(C)[C@H]3COC[C@H]32)[C@H]2COC[C@H]21,403.22034,[M+Na]+,60.0,val,CC1(C)CN(C(=O)COCC(=O)N2CC(C)(C)[C@H]3COC[C@H]32)[C@H]2COC[C@H]21 +485191,CN1CCC(C(=O)NCC2CCC3(CC2)CC3)C(c2ccnn2C)C1,345.26489,[M+H]+,20.0,val,CN1CCC(C(=O)NCC2CCC3(CC2)CC3)C(c2ccnn2C)C1 +485192,CN1CCC(C(=O)NCC2CCC3(CC2)CC3)C(c2ccnn2C)C1,345.26489,[M+H]+,20.0,val,CN1CCC(C(=O)NCC2CCC3(CC2)CC3)C(c2ccnn2C)C1 +485193,CN1CCC(C(=O)NCC2CCC3(CC2)CC3)C(c2ccnn2C)C1,345.26489,[M+H]+,60.0,val,CN1CCC(C(=O)NCC2CCC3(CC2)CC3)C(c2ccnn2C)C1 +485194,CN1CCC(C(=O)NCC2CCC3(CC2)CC3)C(c2ccnn2C)C1,345.26489,[M+H]+,20.0,val,CN1CCC(C(=O)NCC2CCC3(CC2)CC3)C(c2ccnn2C)C1 +485195,CN1CCC(C(=O)NCC2CCC3(CC2)CC3)C(c2ccnn2C)C1,345.26489,[M+H]+,45.0,val,CN1CCC(C(=O)NCC2CCC3(CC2)CC3)C(c2ccnn2C)C1 +485196,CN1CCC(C(=O)NCC2CCC3(CC2)CC3)C(c2ccnn2C)C1,345.26489,[M+H]+,60.0,val,CN1CCC(C(=O)NCC2CCC3(CC2)CC3)C(c2ccnn2C)C1 +485197,CN1CCC(C(=O)NCC2CCC3(CC2)CC3)C(c2ccnn2C)C1,345.26489,[M+H]+,20.0,val,CN1CCC(C(=O)NCC2CCC3(CC2)CC3)C(c2ccnn2C)C1 +485198,CN1CCC(C(=O)NCC2CCC3(CC2)CC3)C(c2ccnn2C)C1,345.26489,[M+H]+,45.0,val,CN1CCC(C(=O)NCC2CCC3(CC2)CC3)C(c2ccnn2C)C1 +485199,CCn1cc(C2CCN(C(=O)NCCC3=CCCCCC3)CC2)cn1,345.26489,[M+H]+,20.0,val,CCn1cc(C2CCN(C(=O)NCCC3=CCCCCC3)CC2)cn1 +485200,CCn1cc(C2CCN(C(=O)NCCC3=CCCCCC3)CC2)cn1,345.26489,[M+H]+,20.0,val,CCn1cc(C2CCN(C(=O)NCCC3=CCCCCC3)CC2)cn1 +485201,CCn1cc(C2CCN(C(=O)NCCC3=CCCCCC3)CC2)cn1,345.26489,[M+H]+,60.0,val,CCn1cc(C2CCN(C(=O)NCCC3=CCCCCC3)CC2)cn1 +485202,CCn1cc(C2CCN(C(=O)NCCC3=CCCCCC3)CC2)cn1,345.26489,[M+H]+,30.0,val,CCn1cc(C2CCN(C(=O)NCCC3=CCCCCC3)CC2)cn1 +485203,CCn1cc(C2CCN(C(=O)NCCC3=CCCCCC3)CC2)cn1,345.26489,[M+H]+,20.0,val,CCn1cc(C2CCN(C(=O)NCCC3=CCCCCC3)CC2)cn1 +485204,CCn1cc(C2CCN(C(=O)NCCC3=CCCCCC3)CC2)cn1,345.26489,[M+H]+,60.0,val,CCn1cc(C2CCN(C(=O)NCCC3=CCCCCC3)CC2)cn1 +485205,CCn1cc(C2CCN(C(=O)NCCC3=CCCCCC3)CC2)cn1,345.26489,[M+H]+,30.0,val,CCn1cc(C2CCN(C(=O)NCCC3=CCCCCC3)CC2)cn1 +485206,CCn1cc(C2CCN(C(=O)NCCC3=CCCCCC3)CC2)cn1,345.26489,[M+H]+,20.0,val,CCn1cc(C2CCN(C(=O)NCCC3=CCCCCC3)CC2)cn1 +485207,CC(C)(C)c1ccc(N2CC3CN(CC4CCCOC4)CC3C2)nn1,345.26489,[M+H]+,20.0,val,CC(C)(C)c1ccc(N2CC3CN(CC4CCCOC4)CC3C2)nn1 +485208,CC(C)(C)c1ccc(N2CC3CN(CC4CCCOC4)CC3C2)nn1,345.26489,[M+H]+,20.0,val,CC(C)(C)c1ccc(N2CC3CN(CC4CCCOC4)CC3C2)nn1 +485209,CC(C)(C)c1ccc(N2CC3CN(CC4CCCOC4)CC3C2)nn1,345.26489,[M+H]+,60.0,val,CC(C)(C)c1ccc(N2CC3CN(CC4CCCOC4)CC3C2)nn1 +485210,CC(C)(C)c1ccc(N2CC3CN(CC4CCCOC4)CC3C2)nn1,345.26489,[M+H]+,20.0,val,CC(C)(C)c1ccc(N2CC3CN(CC4CCCOC4)CC3C2)nn1 +485211,CC(C)(C)c1ccc(N2CC3CN(CC4CCCOC4)CC3C2)nn1,345.26489,[M+H]+,20.0,val,CC(C)(C)c1ccc(N2CC3CN(CC4CCCOC4)CC3C2)nn1 +485212,CC(C)(C)c1ccc(N2CC3CN(CC4CCCOC4)CC3C2)nn1,345.26489,[M+H]+,60.0,val,CC(C)(C)c1ccc(N2CC3CN(CC4CCCOC4)CC3C2)nn1 +485213,CC(C)(C)c1cc(CN2CCCCC2)cc(C(C)(C)C)c1O,304.26349,[M+H]+,20.0,val,CC(C)(C)c1cc(CN2CCCCC2)cc(C(C)(C)C)c1O +485214,CC(C)(C)c1cc(CN2CCCCC2)cc(C(C)(C)C)c1O,304.26349,[M+H]+,20.0,val,CC(C)(C)c1cc(CN2CCCCC2)cc(C(C)(C)C)c1O +485215,CC(C)(C)c1cc(CN2CCCCC2)cc(C(C)(C)C)c1O,304.26349,[M+H]+,60.0,val,CC(C)(C)c1cc(CN2CCCCC2)cc(C(C)(C)C)c1O +485216,CC(C)(C)c1cc(CN2CCCCC2)cc(C(C)(C)C)c1O,304.26349,[M+H]+,30.0,val,CC(C)(C)c1cc(CN2CCCCC2)cc(C(C)(C)C)c1O +485217,CC(C)(C)c1cc(CN2CCCCC2)cc(C(C)(C)C)c1O,304.26349,[M+H]+,20.0,val,CC(C)(C)c1cc(CN2CCCCC2)cc(C(C)(C)C)c1O +485218,CC(C)(C)c1cc(CN2CCCCC2)cc(C(C)(C)C)c1O,304.26349,[M+H]+,20.0,val,CC(C)(C)c1cc(CN2CCCCC2)cc(C(C)(C)C)c1O +485219,CC(C)(C)c1cc(CN2CCCCC2)cc(C(C)(C)C)c1O,304.26349,[M+H]+,30.0,val,CC(C)(C)c1cc(CN2CCCCC2)cc(C(C)(C)C)c1O +485220,CC(C)(C)c1cc(CN2CCCCC2)cc(C(C)(C)C)c1O,304.26349,[M+H]+,60.0,val,CC(C)(C)c1cc(CN2CCCCC2)cc(C(C)(C)C)c1O +485221,CCC[C@H](C)Oc1nc(N)c2[nH]c(=O)n(CCCCCN3CCCCC3)c2n1,389.26705,[M-H]-,20.0,val,CCC[C@H](C)Oc1nc(N)c2[nH]c(=O)n(CCCCCN3CCCCC3)c2n1 +485222,CCC[C@H](C)Oc1nc(N)c2[nH]c(=O)n(CCCCCN3CCCCC3)c2n1,389.26705,[M-H]-,20.0,val,CCC[C@H](C)Oc1nc(N)c2[nH]c(=O)n(CCCCCN3CCCCC3)c2n1 +485223,CCC[C@H](C)Oc1nc(N)c2[nH]c(=O)n(CCCCCN3CCCCC3)c2n1,389.26705,[M-H]-,60.0,val,CCC[C@H](C)Oc1nc(N)c2[nH]c(=O)n(CCCCCN3CCCCC3)c2n1 +485224,CCC[C@H](C)Oc1nc(N)c2[nH]c(=O)n(CCCCCN3CCCCC3)c2n1,389.26705,[M-H]-,20.0,val,CCC[C@H](C)Oc1nc(N)c2[nH]c(=O)n(CCCCCN3CCCCC3)c2n1 +485225,CCC[C@H](C)Oc1nc(N)c2[nH]c(=O)n(CCCCCN3CCCCC3)c2n1,389.26705,[M-H]-,45.0,val,CCC[C@H](C)Oc1nc(N)c2[nH]c(=O)n(CCCCCN3CCCCC3)c2n1 +485226,OC1OC[C@@H](O[C@@H]2OC[C@@H](O[C@@H]3OC[C@@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O,591.1778,[M+FA]-,20.0,val,OC1OC[C@@H](O[C@@H]2OC[C@@H](O[C@@H]3OC[C@@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O +485227,OC1OC[C@@H](O[C@@H]2OC[C@@H](O[C@@H]3OC[C@@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O,591.1778,[M+FA]-,20.0,val,OC1OC[C@@H](O[C@@H]2OC[C@@H](O[C@@H]3OC[C@@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O +485228,OC1OC[C@@H](O[C@@H]2OC[C@@H](O[C@@H]3OC[C@@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O,591.1778,[M+FA]-,60.0,val,OC1OC[C@@H](O[C@@H]2OC[C@@H](O[C@@H]3OC[C@@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O +485229,OC1OC[C@@H](O[C@@H]2OC[C@@H](O[C@@H]3OC[C@@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O,591.1778,[M+FA]-,15.0,val,OC1OC[C@@H](O[C@@H]2OC[C@@H](O[C@@H]3OC[C@@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O +485230,OC1OC[C@@H](O[C@@H]2OC[C@@H](O[C@@H]3OC[C@@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O,591.1778,[M+FA]-,20.0,val,OC1OC[C@@H](O[C@@H]2OC[C@@H](O[C@@H]3OC[C@@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O +485231,CC1(C)CCC[C@]2(C)C1CC=C(CO)[C@H]2CC/C(=C/CO)CO,367.249,[M+FA]-,20.0,val,CC1(C)CCC[C@]2(C)C1CC=C(CO)[C@H]2CC/C(=C/CO)CO +485232,CC1(C)CCC[C@]2(C)C1CC=C(CO)[C@H]2CC/C(=C/CO)CO,367.249,[M+FA]-,60.0,val,CC1(C)CCC[C@]2(C)C1CC=C(CO)[C@H]2CC/C(=C/CO)CO +485233,CC1(C)CCC[C@]2(C)C1CC=C(CO)[C@H]2CC/C(=C/CO)CO,367.249,[M+FA]-,15.0,val,CC1(C)CCC[C@]2(C)C1CC=C(CO)[C@H]2CC/C(=C/CO)CO +485234,CC1(C)CCC[C@]2(C)C1CC=C(CO)[C@H]2CC/C(=C/CO)CO,367.249,[M+FA]-,20.0,val,CC1(C)CCC[C@]2(C)C1CC=C(CO)[C@H]2CC/C(=C/CO)CO +485235,C=C1CCC2C(C)(C)CC(O)CC2(C)C1CCC(C)CC(=O)O,321.24352,[M-H]-,20.0,val,C=C1CCC2C(C)(C)CC(O)CC2(C)C1CCC(C)CC(=O)O +485236,C=C1CCC2C(C)(C)CC(O)CC2(C)C1CCC(C)CC(=O)O,321.24352,[M-H]-,20.0,val,C=C1CCC2C(C)(C)CC(O)CC2(C)C1CCC(C)CC(=O)O +485237,C=C1CCC2C(C)(C)CC(O)CC2(C)C1CCC(C)CC(=O)O,321.24352,[M-H]-,60.0,val,C=C1CCC2C(C)(C)CC(O)CC2(C)C1CCC(C)CC(=O)O +485238,C=C1CCC2C(C)(C)CC(O)CC2(C)C1CCC(C)CC(=O)O,321.24352,[M-H]-,20.0,val,C=C1CCC2C(C)(C)CC(O)CC2(C)C1CCC(C)CC(=O)O +485239,C=C1CCC2C(C)(C)CC(O)CC2(C)C1CCC(C)CC(=O)O,321.24352,[M-H]-,60.0,val,C=C1CCC2C(C)(C)CC(O)CC2(C)C1CCC(C)CC(=O)O +485240,CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)O,459.24604,[M-H]-,20.0,val,CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)O +485241,CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)O,459.24604,[M-H]-,20.0,val,CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)O +485242,CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)O,459.24604,[M-H]-,60.0,val,CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)O +485243,CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)O,459.24604,[M-H]-,30.0,val,CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)O +485244,CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)O,459.24604,[M-H]-,20.0,val,CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)O +485245,CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)O,459.24604,[M-H]-,60.0,val,CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)O +485246,CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)O,459.24604,[M-H]-,30.0,val,CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)O +485247,CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)O,459.24604,[M-H]-,20.0,val,CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)O +485248,CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)O,461.26059,[M+H]+,20.0,val,CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)O +485249,CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)O,461.26059,[M+H]+,20.0,val,CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)O +485250,CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)O,461.26059,[M+H]+,60.0,val,CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)O +485251,CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)O,461.26059,[M+H]+,15.0,val,CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)O +485252,CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)O,461.26059,[M+H]+,20.0,val,CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)O +485253,CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)O,461.26059,[M+H]+,60.0,val,CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)O +485254,CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)O,461.26059,[M+H]+,15.0,val,CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)O +485255,CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)O,461.26059,[M+H]+,20.0,val,CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)O +485256,C=C[C@](C)(O)CC[C@@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@@]1(C)O,273.25769,[M+H-2H2O]+,30.0,val,C=C[C@](C)(O)CC[C@@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@@]1(C)O +485257,C=C[C@](C)(O)CC[C@@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@@]1(C)O,273.25769,[M+H-2H2O]+,30.0,val,C=C[C@](C)(O)CC[C@@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@@]1(C)O +485258,C=C[C@](C)(O)CC[C@@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@@]1(C)O,273.25769,[M+H-2H2O]+,20.0,val,C=C[C@](C)(O)CC[C@@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@@]1(C)O +485259,C=C[C@](C)(O)CC[C@@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@@]1(C)O,273.25769,[M+H-2H2O]+,60.0,val,C=C[C@](C)(O)CC[C@@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@@]1(C)O +485260,C=C[C@](C)(O)CC[C@@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@@]1(C)O,273.25769,[M+H-2H2O]+,30.0,val,C=C[C@](C)(O)CC[C@@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@@]1(C)O +485261,C=CC(C)(O)CCC1C(C)(O)CCC2C(C)(C)CCCC21C,273.25769,[M+H-2H2O]+,20.0,val,C=CC(C)(O)CCC1C(C)(O)CCC2C(C)(C)CCCC21C +485262,C=CC(C)(O)CCC1C(C)(O)CCC2C(C)(C)CCCC21C,273.25769,[M+H-2H2O]+,20.0,val,C=CC(C)(O)CCC1C(C)(O)CCC2C(C)(C)CCCC21C +485263,C=CC(C)(O)CCC1C(C)(O)CCC2C(C)(C)CCCC21C,273.25769,[M+H-2H2O]+,60.0,val,C=CC(C)(O)CCC1C(C)(O)CCC2C(C)(C)CCCC21C +485264,C=CC(C)(O)CCC1C(C)(O)CCC2C(C)(C)CCCC21C,273.25769,[M+H-2H2O]+,30.0,val,C=CC(C)(O)CCC1C(C)(O)CCC2C(C)(C)CCCC21C +485265,C=CC(C)(O)CCC1C(C)(O)CCC2C(C)(C)CCCC21C,273.25769,[M+H-2H2O]+,20.0,val,C=CC(C)(O)CCC1C(C)(O)CCC2C(C)(C)CCCC21C +485266,C=CC(C)(O)CCC1C(C)(O)CCC2C(C)(C)CCCC21C,273.25769,[M+H-2H2O]+,60.0,val,C=CC(C)(O)CCC1C(C)(O)CCC2C(C)(C)CCCC21C +485267,C=CC(C)(O)CCC1C(C)(O)CCC2C(C)(C)CCCC21C,273.25769,[M+H-2H2O]+,30.0,val,C=CC(C)(O)CCC1C(C)(O)CCC2C(C)(C)CCCC21C +485268,C=CC(C)(O)CCC1C(C)(O)CCC2C(C)(C)CCCC21C,273.25769,[M+H-2H2O]+,20.0,val,C=CC(C)(O)CCC1C(C)(O)CCC2C(C)(C)CCCC21C +485269,CCCCCCCC/C=C\CCCCCCCC(=O)NCC(=O)O,338.27007,[M-H]-,20.0,val,CCCCCCCC/C=C\CCCCCCCC(=O)NCC(=O)O +485270,CCCCCCCC/C=C\CCCCCCCC(=O)NCC(=O)O,338.27007,[M-H]-,20.0,val,CCCCCCCC/C=C\CCCCCCCC(=O)NCC(=O)O +485271,CCCCCCCC/C=C\CCCCCCCC(=O)NCC(=O)O,338.27007,[M-H]-,60.0,val,CCCCCCCC/C=C\CCCCCCCC(=O)NCC(=O)O +485272,CCCCCCCC/C=C\CCCCCCCC(=O)NCC(=O)O,338.27007,[M-H]-,30.0,val,CCCCCCCC/C=C\CCCCCCCC(=O)NCC(=O)O +485273,CCCCCCCC/C=C\CCCCCCCC(=O)NCC(=O)O,338.27007,[M-H]-,20.0,val,CCCCCCCC/C=C\CCCCCCCC(=O)NCC(=O)O +485274,CCCCCCCC/C=C\CCCCCCCC(=O)NCC(=O)O,340.28462,[M+H]+,20.0,val,CCCCCCCC/C=C\CCCCCCCC(=O)NCC(=O)O +485275,CCCCCCCC/C=C\CCCCCCCC(=O)NCC(=O)O,340.28462,[M+H]+,20.0,val,CCCCCCCC/C=C\CCCCCCCC(=O)NCC(=O)O +485276,CCCCCCCC/C=C\CCCCCCCC(=O)NCC(=O)O,340.28462,[M+H]+,60.0,val,CCCCCCCC/C=C\CCCCCCCC(=O)NCC(=O)O +485277,CCCCCCCC/C=C\CCCCCCCC(=O)NCC(=O)O,340.28462,[M+H]+,15.0,val,CCCCCCCC/C=C\CCCCCCCC(=O)NCC(=O)O +485278,CCCCCCCC/C=C\CCCCCCCC(=O)NCC(=O)O,340.28462,[M+H]+,20.0,val,CCCCCCCC/C=C\CCCCCCCC(=O)NCC(=O)O +485279,CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)O,421.22655,[M-H]-,20.0,val,CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)O +485280,CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)O,421.22655,[M-H]-,20.0,val,CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)O +485281,CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)O,421.22655,[M-H]-,60.0,val,CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)O +485282,CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)O,421.22655,[M-H]-,30.0,val,CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)O +485283,CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)O,421.22655,[M-H]-,20.0,val,CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)O +485284,CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)O,421.22655,[M-H]-,60.0,val,CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)O +485285,CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)O,421.22655,[M-H]-,30.0,val,CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)O +485286,CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)O,421.22655,[M-H]-,20.0,val,CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)O +485287,O=C(O)c1ccc(S(=O)(=O)N(Cc2ccc(OC(F)(F)F)cc2)c2c(Cl)cc(C(F)(F)F)cn2)cc1,553.00651,[M-H]-,20.0,val,O=C(O)c1ccc(S(=O)(=O)N(Cc2ccc(OC(F)(F)F)cc2)c2ncc(C(F)(F)F)cc2Cl)cc1 +485288,O=C(O)c1ccc(S(=O)(=O)N(Cc2ccc(OC(F)(F)F)cc2)c2c(Cl)cc(C(F)(F)F)cn2)cc1,553.00651,[M-H]-,20.0,val,O=C(O)c1ccc(S(=O)(=O)N(Cc2ccc(OC(F)(F)F)cc2)c2ncc(C(F)(F)F)cc2Cl)cc1 +485289,O=C(O)c1ccc(S(=O)(=O)N(Cc2ccc(OC(F)(F)F)cc2)c2c(Cl)cc(C(F)(F)F)cn2)cc1,553.00651,[M-H]-,60.0,val,O=C(O)c1ccc(S(=O)(=O)N(Cc2ccc(OC(F)(F)F)cc2)c2ncc(C(F)(F)F)cc2Cl)cc1 +485290,O=C(O)c1ccc(S(=O)(=O)N(Cc2ccc(OC(F)(F)F)cc2)c2c(Cl)cc(C(F)(F)F)cn2)cc1,553.00651,[M-H]-,30.0,val,O=C(O)c1ccc(S(=O)(=O)N(Cc2ccc(OC(F)(F)F)cc2)c2ncc(C(F)(F)F)cc2Cl)cc1 +485291,O=C(O)c1ccc(S(=O)(=O)N(Cc2ccc(OC(F)(F)F)cc2)c2c(Cl)cc(C(F)(F)F)cn2)cc1,553.00651,[M-H]-,20.0,val,O=C(O)c1ccc(S(=O)(=O)N(Cc2ccc(OC(F)(F)F)cc2)c2ncc(C(F)(F)F)cc2Cl)cc1 +485292,O=C(O)c1ccc(S(=O)(=O)N(Cc2ccc(OC(F)(F)F)cc2)c2c(Cl)cc(C(F)(F)F)cn2)cc1,553.00651,[M-H]-,60.0,val,O=C(O)c1ccc(S(=O)(=O)N(Cc2ccc(OC(F)(F)F)cc2)c2ncc(C(F)(F)F)cc2Cl)cc1 +485293,O=C(O)c1ccc(S(=O)(=O)N(Cc2ccc(OC(F)(F)F)cc2)c2c(Cl)cc(C(F)(F)F)cn2)cc1,553.00651,[M-H]-,30.0,val,O=C(O)c1ccc(S(=O)(=O)N(Cc2ccc(OC(F)(F)F)cc2)c2ncc(C(F)(F)F)cc2Cl)cc1 +485294,O=C(O)c1ccc(S(=O)(=O)N(Cc2ccc(OC(F)(F)F)cc2)c2c(Cl)cc(C(F)(F)F)cn2)cc1,553.00651,[M-H]-,20.0,val,O=C(O)c1ccc(S(=O)(=O)N(Cc2ccc(OC(F)(F)F)cc2)c2ncc(C(F)(F)F)cc2Cl)cc1 +485295,N#Cc1c(Nc2cc(Cl)c(F)cc2)c2cc(NCc3cnccc3)ncc2nc1,403.08797,[M-H]-,20.0,val,N#Cc1cnc2cnc(NCc3cccnc3)cc2c1Nc1ccc(F)c(Cl)c1 +485296,N#Cc1c(Nc2cc(Cl)c(F)cc2)c2cc(NCc3cnccc3)ncc2nc1,403.08797,[M-H]-,20.0,val,N#Cc1cnc2cnc(NCc3cccnc3)cc2c1Nc1ccc(F)c(Cl)c1 +485297,N#Cc1c(Nc2cc(Cl)c(F)cc2)c2cc(NCc3cnccc3)ncc2nc1,403.08797,[M-H]-,60.0,val,N#Cc1cnc2cnc(NCc3cccnc3)cc2c1Nc1ccc(F)c(Cl)c1 +485298,N#Cc1c(Nc2cc(Cl)c(F)cc2)c2cc(NCc3cnccc3)ncc2nc1,403.08797,[M-H]-,20.0,val,N#Cc1cnc2cnc(NCc3cccnc3)cc2c1Nc1ccc(F)c(Cl)c1 +485299,N#Cc1c(Nc2cc(Cl)c(F)cc2)c2cc(NCc3cnccc3)ncc2nc1,403.08797,[M-H]-,45.0,val,N#Cc1cnc2cnc(NCc3cccnc3)cc2c1Nc1ccc(F)c(Cl)c1 +485300,N#Cc1c(Nc2cc(Cl)c(F)cc2)c2cc(NCc3cnccc3)ncc2nc1,405.10253,[M+H]+,20.0,val,N#Cc1cnc2cnc(NCc3cccnc3)cc2c1Nc1ccc(F)c(Cl)c1 +485301,N#Cc1c(Nc2cc(Cl)c(F)cc2)c2cc(NCc3cnccc3)ncc2nc1,405.10253,[M+H]+,20.0,val,N#Cc1cnc2cnc(NCc3cccnc3)cc2c1Nc1ccc(F)c(Cl)c1 +485302,N#Cc1c(Nc2cc(Cl)c(F)cc2)c2cc(NCc3cnccc3)ncc2nc1,405.10253,[M+H]+,60.0,val,N#Cc1cnc2cnc(NCc3cccnc3)cc2c1Nc1ccc(F)c(Cl)c1 +485303,N#Cc1c(Nc2cc(Cl)c(F)cc2)c2cc(NCc3cnccc3)ncc2nc1,405.10253,[M+H]+,20.0,val,N#Cc1cnc2cnc(NCc3cccnc3)cc2c1Nc1ccc(F)c(Cl)c1 +485304,N#Cc1c(Nc2cc(Cl)c(F)cc2)c2cc(NCc3cnccc3)ncc2nc1,405.10253,[M+H]+,45.0,val,N#Cc1cnc2cnc(NCc3cccnc3)cc2c1Nc1ccc(F)c(Cl)c1 +485305,OC(CNc1nc(-c2nn(Cc3ccccc3F)c(-c3nocc3)c2)ncc1F)(C(F)(F)F)C(F)(F)F,533.09777,[M-H]-,20.0,val,OC(CNc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F)(C(F)(F)F)C(F)(F)F +485306,OC(CNc1nc(-c2nn(Cc3ccccc3F)c(-c3nocc3)c2)ncc1F)(C(F)(F)F)C(F)(F)F,533.09777,[M-H]-,20.0,val,OC(CNc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F)(C(F)(F)F)C(F)(F)F +485307,OC(CNc1nc(-c2nn(Cc3ccccc3F)c(-c3nocc3)c2)ncc1F)(C(F)(F)F)C(F)(F)F,533.09777,[M-H]-,60.0,val,OC(CNc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F)(C(F)(F)F)C(F)(F)F +485308,OC(CNc1nc(-c2nn(Cc3ccccc3F)c(-c3nocc3)c2)ncc1F)(C(F)(F)F)C(F)(F)F,533.09777,[M-H]-,30.0,val,OC(CNc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F)(C(F)(F)F)C(F)(F)F +485309,OC(CNc1nc(-c2nn(Cc3ccccc3F)c(-c3nocc3)c2)ncc1F)(C(F)(F)F)C(F)(F)F,533.09777,[M-H]-,20.0,val,OC(CNc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F)(C(F)(F)F)C(F)(F)F +485310,OC(CNc1nc(-c2nn(Cc3ccccc3F)c(-c3nocc3)c2)ncc1F)(C(F)(F)F)C(F)(F)F,533.09777,[M-H]-,60.0,val,OC(CNc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F)(C(F)(F)F)C(F)(F)F +485311,OC(CNc1nc(-c2nn(Cc3ccccc3F)c(-c3nocc3)c2)ncc1F)(C(F)(F)F)C(F)(F)F,533.09777,[M-H]-,30.0,val,OC(CNc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F)(C(F)(F)F)C(F)(F)F +485312,OC(CNc1nc(-c2nn(Cc3ccccc3F)c(-c3nocc3)c2)ncc1F)(C(F)(F)F)C(F)(F)F,533.09777,[M-H]-,20.0,val,OC(CNc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F)(C(F)(F)F)C(F)(F)F +485313,OC(CNc1nc(-c2nn(Cc3ccccc3F)c(-c3nocc3)c2)ncc1F)(C(F)(F)F)C(F)(F)F,569.07445,[M+Cl]-,20.0,val,OC(CNc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F)(C(F)(F)F)C(F)(F)F +485314,OC(CNc1nc(-c2nn(Cc3ccccc3F)c(-c3nocc3)c2)ncc1F)(C(F)(F)F)C(F)(F)F,569.07445,[M+Cl]-,20.0,val,OC(CNc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F)(C(F)(F)F)C(F)(F)F +485315,OC(CNc1nc(-c2nn(Cc3ccccc3F)c(-c3nocc3)c2)ncc1F)(C(F)(F)F)C(F)(F)F,569.07445,[M+Cl]-,60.0,val,OC(CNc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F)(C(F)(F)F)C(F)(F)F +485316,OC(CNc1nc(-c2nn(Cc3ccccc3F)c(-c3nocc3)c2)ncc1F)(C(F)(F)F)C(F)(F)F,569.07445,[M+Cl]-,15.0,val,OC(CNc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F)(C(F)(F)F)C(F)(F)F +485317,OC(CNc1nc(-c2nn(Cc3ccccc3F)c(-c3nocc3)c2)ncc1F)(C(F)(F)F)C(F)(F)F,569.07445,[M+Cl]-,20.0,val,OC(CNc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F)(C(F)(F)F)C(F)(F)F +485318,OC(CNc1nc(-c2nn(Cc3ccccc3F)c(-c3nocc3)c2)ncc1F)(C(F)(F)F)C(F)(F)F,569.07445,[M+Cl]-,60.0,val,OC(CNc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F)(C(F)(F)F)C(F)(F)F +485319,OC(CNc1nc(-c2nn(Cc3ccccc3F)c(-c3nocc3)c2)ncc1F)(C(F)(F)F)C(F)(F)F,569.07445,[M+Cl]-,15.0,val,OC(CNc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F)(C(F)(F)F)C(F)(F)F +485320,OC(CNc1nc(-c2nn(Cc3ccccc3F)c(-c3nocc3)c2)ncc1F)(C(F)(F)F)C(F)(F)F,569.07445,[M+Cl]-,20.0,val,OC(CNc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F)(C(F)(F)F)C(F)(F)F +485321,OC(CNc1nc(-c2nn(Cc3ccccc3F)c(-c3nocc3)c2)ncc1F)(C(F)(F)F)C(F)(F)F,535.11233,[M+H]+,20.0,val,OC(CNc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F)(C(F)(F)F)C(F)(F)F +485322,OC(CNc1nc(-c2nn(Cc3ccccc3F)c(-c3nocc3)c2)ncc1F)(C(F)(F)F)C(F)(F)F,535.11233,[M+H]+,20.0,val,OC(CNc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F)(C(F)(F)F)C(F)(F)F +485323,OC(CNc1nc(-c2nn(Cc3ccccc3F)c(-c3nocc3)c2)ncc1F)(C(F)(F)F)C(F)(F)F,535.11233,[M+H]+,60.0,val,OC(CNc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F)(C(F)(F)F)C(F)(F)F +485324,OC(CNc1nc(-c2nn(Cc3ccccc3F)c(-c3nocc3)c2)ncc1F)(C(F)(F)F)C(F)(F)F,535.11233,[M+H]+,20.0,val,OC(CNc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F)(C(F)(F)F)C(F)(F)F +485325,OC(CNc1nc(-c2nn(Cc3ccccc3F)c(-c3nocc3)c2)ncc1F)(C(F)(F)F)C(F)(F)F,535.11233,[M+H]+,45.0,val,OC(CNc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F)(C(F)(F)F)C(F)(F)F +485326,OC(CNc1nc(-c2nn(Cc3ccccc3F)c(-c3nocc3)c2)ncc1F)(C(F)(F)F)C(F)(F)F,535.11233,[M+H]+,60.0,val,OC(CNc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F)(C(F)(F)F)C(F)(F)F +485327,OC(CNc1nc(-c2nn(Cc3ccccc3F)c(-c3nocc3)c2)ncc1F)(C(F)(F)F)C(F)(F)F,535.11233,[M+H]+,20.0,val,OC(CNc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F)(C(F)(F)F)C(F)(F)F +485328,OC(CNc1nc(-c2nn(Cc3ccccc3F)c(-c3nocc3)c2)ncc1F)(C(F)(F)F)C(F)(F)F,535.11233,[M+H]+,45.0,val,OC(CNc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F)(C(F)(F)F)C(F)(F)F +485329,CCOC(=O)c1c(Nc2ccccc2C(F)(F)F)sc(C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1N,512.03003,[M-H]-,20.0,val,CCOC(=O)c1c(Nc2ccccc2C(F)(F)F)sc(C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1N +485330,CCOC(=O)c1c(Nc2ccccc2C(F)(F)F)sc(C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1N,512.03003,[M-H]-,20.0,val,CCOC(=O)c1c(Nc2ccccc2C(F)(F)F)sc(C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1N +485331,CCOC(=O)c1c(Nc2ccccc2C(F)(F)F)sc(C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1N,512.03003,[M-H]-,60.0,val,CCOC(=O)c1c(Nc2ccccc2C(F)(F)F)sc(C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1N +485332,CCOC(=O)c1c(Nc2ccccc2C(F)(F)F)sc(C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1N,512.03003,[M-H]-,15.0,val,CCOC(=O)c1c(Nc2ccccc2C(F)(F)F)sc(C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1N +485333,CCOC(=O)c1c(Nc2ccccc2C(F)(F)F)sc(C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1N,512.03003,[M-H]-,20.0,val,CCOC(=O)c1c(Nc2ccccc2C(F)(F)F)sc(C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1N +485334,CCOC(=O)c1c(Nc2ccccc2C(F)(F)F)sc(C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1N,512.03003,[M-H]-,20.0,val,CCOC(=O)c1c(Nc2ccccc2C(F)(F)F)sc(C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1N +485335,CCOC(=O)c1c(Nc2ccccc2C(F)(F)F)sc(C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1N,512.03003,[M-H]-,15.0,val,CCOC(=O)c1c(Nc2ccccc2C(F)(F)F)sc(C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1N +485336,CCOC(=O)c1c(Nc2ccccc2C(F)(F)F)sc(C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1N,512.03003,[M-H]-,60.0,val,CCOC(=O)c1c(Nc2ccccc2C(F)(F)F)sc(C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1N +485337,CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1,481.06961,[M-H]-,20.0,val,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1 +485338,CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1,481.06961,[M-H]-,20.0,val,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1 +485339,CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1,481.06961,[M-H]-,60.0,val,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1 +485340,CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1,481.06961,[M-H]-,15.0,val,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1 +485341,CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1,481.06961,[M-H]-,20.0,val,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1 +485342,CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1,481.06961,[M-H]-,60.0,val,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1 +485343,CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1,481.06961,[M-H]-,15.0,val,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1 +485344,CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1,481.06961,[M-H]-,20.0,val,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1 +485345,CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1,517.04628,[M+Cl]-,20.0,val,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1 +485346,CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1,517.04628,[M+Cl]-,20.0,val,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1 +485347,CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1,517.04628,[M+Cl]-,60.0,val,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1 +485348,CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1,517.04628,[M+Cl]-,15.0,val,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1 +485349,CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1,517.04628,[M+Cl]-,20.0,val,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1 +485350,CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1,527.07508,[M+FA]-,20.0,val,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1 +485351,CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1,527.07508,[M+FA]-,20.0,val,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1 +485352,CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1,527.07508,[M+FA]-,60.0,val,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1 +485353,CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1,527.07508,[M+FA]-,15.0,val,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1 +485354,CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1,527.07508,[M+FA]-,20.0,val,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1 +485355,CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1,481.06961,[M-H]-,20.0,val,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1 +485356,CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1,481.06961,[M-H]-,20.0,val,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1 +485357,CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1,481.06961,[M-H]-,60.0,val,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1 +485358,CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1,481.06961,[M-H]-,15.0,val,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1 +485359,CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1,481.06961,[M-H]-,20.0,val,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1 +485360,CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1,481.06961,[M-H]-,60.0,val,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1 +485361,CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1,481.06961,[M-H]-,15.0,val,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1 +485362,CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1,481.06961,[M-H]-,20.0,val,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1 +485363,CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1,517.04628,[M+Cl]-,20.0,val,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1 +485364,CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1,517.04628,[M+Cl]-,20.0,val,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1 +485365,CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1,517.04628,[M+Cl]-,60.0,val,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1 +485366,CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1,517.04628,[M+Cl]-,15.0,val,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1 +485367,CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1,517.04628,[M+Cl]-,20.0,val,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1 +485368,CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1,527.07508,[M+FA]-,20.0,val,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1 +485369,CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1,527.07508,[M+FA]-,20.0,val,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1 +485370,CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1,527.07508,[M+FA]-,60.0,val,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1 +485371,CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1,527.07508,[M+FA]-,15.0,val,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1 +485372,CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1,527.07508,[M+FA]-,20.0,val,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1 +485373,CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1,481.06961,[M-H]-,20.0,val,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1 +485374,CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1,481.06961,[M-H]-,20.0,val,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1 +485375,CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1,481.06961,[M-H]-,60.0,val,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1 +485376,CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1,481.06961,[M-H]-,15.0,val,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1 +485377,CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1,481.06961,[M-H]-,20.0,val,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1 +485378,CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1,481.06961,[M-H]-,60.0,val,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1 +485379,CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1,481.06961,[M-H]-,15.0,val,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1 +485380,CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1,481.06961,[M-H]-,20.0,val,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1 +485381,CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1,517.04628,[M+Cl]-,20.0,val,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1 +485382,CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1,517.04628,[M+Cl]-,20.0,val,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1 +485383,CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1,517.04628,[M+Cl]-,15.0,val,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1 +485384,CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1,517.04628,[M+Cl]-,60.0,val,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1 +485385,CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1,517.04628,[M+Cl]-,20.0,val,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1 +485386,CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1,483.08416,[M+H]+,45.0,val,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1 +485387,CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1,483.08416,[M+H]+,45.0,val,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1 +485388,CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1,483.08416,[M+H]+,20.0,val,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1 +485389,CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1,483.08416,[M+H]+,60.0,val,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1 +485390,CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1,483.08416,[M+H]+,45.0,val,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1 +485391,CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1,483.08416,[M+H]+,20.0,val,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1 +485392,CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1,483.08416,[M+H]+,60.0,val,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1 +485393,CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1,483.08416,[M+H]+,45.0,val,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1 +485394,CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1,483.08416,[M+H]+,20.0,val,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1 +485395,CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1,483.08416,[M+H]+,20.0,val,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1 +485396,CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1,483.08416,[M+H]+,60.0,val,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1 +485397,CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1,483.08416,[M+H]+,20.0,val,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1 +485398,CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1,483.08416,[M+H]+,45.0,val,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1 +485399,CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1,483.08416,[M+H]+,60.0,val,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1 +485400,CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1,483.08416,[M+H]+,20.0,val,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1 +485401,CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1,483.08416,[M+H]+,45.0,val,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1 +485402,CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1,483.08416,[M+H]+,20.0,val,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1 +485403,CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1,483.08416,[M+H]+,20.0,val,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1 +485404,CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1,483.08416,[M+H]+,60.0,val,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1 +485405,CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1,483.08416,[M+H]+,20.0,val,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1 +485406,CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1,483.08416,[M+H]+,45.0,val,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1 +485407,CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1,481.06961,[M-H]-,20.0,val,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1 +485408,CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1,481.06961,[M-H]-,20.0,val,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1 +485409,CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1,481.06961,[M-H]-,60.0,val,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1 +485410,CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1,481.06961,[M-H]-,30.0,val,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1 +485411,CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1,481.06961,[M-H]-,20.0,val,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1 +485412,CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1,481.06961,[M-H]-,60.0,val,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1 +485413,CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1,481.06961,[M-H]-,30.0,val,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1 +485414,CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1,481.06961,[M-H]-,20.0,val,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1 +485415,CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1,517.04628,[M+Cl]-,20.0,val,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1 +485416,CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1,517.04628,[M+Cl]-,20.0,val,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1 +485417,CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1,517.04628,[M+Cl]-,60.0,val,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1 +485418,CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1,517.04628,[M+Cl]-,15.0,val,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1 +485419,CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1,517.04628,[M+Cl]-,20.0,val,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1 +485420,CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1,527.07508,[M+FA]-,20.0,val,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1 +485421,CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1,527.07508,[M+FA]-,20.0,val,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1 +485422,CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1,527.07508,[M+FA]-,60.0,val,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1 +485423,CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1,527.07508,[M+FA]-,15.0,val,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1 +485424,CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1,527.07508,[M+FA]-,20.0,val,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1 +485425,CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1,517.04628,[M+Cl]-,20.0,val,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1 +485426,CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1,517.04628,[M+Cl]-,20.0,val,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1 +485427,CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1,517.04628,[M+Cl]-,60.0,val,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1 +485428,CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1,517.04628,[M+Cl]-,15.0,val,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1 +485429,CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1,517.04628,[M+Cl]-,20.0,val,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1 +485430,CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1,517.04628,[M+Cl]-,60.0,val,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1 +485431,CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1,517.04628,[M+Cl]-,15.0,val,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1 +485432,CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1,517.04628,[M+Cl]-,20.0,val,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1 +485433,CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1,527.07508,[M+FA]-,20.0,val,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1 +485434,CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1,527.07508,[M+FA]-,20.0,val,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1 +485435,CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1,527.07508,[M+FA]-,60.0,val,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1 +485436,CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1,527.07508,[M+FA]-,15.0,val,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1 +485437,CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1,527.07508,[M+FA]-,20.0,val,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1 +485438,CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1,481.06961,[M-H]-,20.0,val,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1 +485439,CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1,481.06961,[M-H]-,20.0,val,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1 +485440,CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1,481.06961,[M-H]-,15.0,val,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1 +485441,CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1,481.06961,[M-H]-,60.0,val,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1 +485442,CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1,481.06961,[M-H]-,30.0,val,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1 +485443,CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1,481.06961,[M-H]-,20.0,val,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1 +485444,CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1,481.06961,[M-H]-,60.0,val,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1 +485445,CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1,481.06961,[M-H]-,20.0,val,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1 +485446,CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1,517.04628,[M+Cl]-,20.0,val,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1 +485447,CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1,517.04628,[M+Cl]-,20.0,val,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1 +485448,CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1,517.04628,[M+Cl]-,60.0,val,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1 +485449,CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1,517.04628,[M+Cl]-,15.0,val,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1 +485450,CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1,517.04628,[M+Cl]-,20.0,val,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1 +485451,CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1,517.04628,[M+Cl]-,60.0,val,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1 +485452,CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1,517.04628,[M+Cl]-,15.0,val,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1 +485453,CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1,517.04628,[M+Cl]-,20.0,val,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1 +485454,CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1,527.07508,[M+FA]-,20.0,val,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1 +485455,CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1,527.07508,[M+FA]-,20.0,val,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1 +485456,CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1,527.07508,[M+FA]-,60.0,val,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1 +485457,CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1,527.07508,[M+FA]-,15.0,val,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1 +485458,CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1,527.07508,[M+FA]-,20.0,val,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1 +485459,CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1,483.08416,[M+H]+,20.0,val,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1 +485460,CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1,483.08416,[M+H]+,20.0,val,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1 +485461,CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1,483.08416,[M+H]+,60.0,val,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1 +485462,CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1,483.08416,[M+H]+,20.0,val,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1 +485463,CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1,483.08416,[M+H]+,45.0,val,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1 +485464,CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1,483.08416,[M+H]+,60.0,val,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1 +485465,CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1,483.08416,[M+H]+,20.0,val,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1 +485466,CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1,483.08416,[M+H]+,45.0,val,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1 +485467,CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1,483.08416,[M+H]+,20.0,val,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1 +485468,CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1,483.08416,[M+H]+,20.0,val,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1 +485469,CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1,483.08416,[M+H]+,60.0,val,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1 +485470,CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1,483.08416,[M+H]+,20.0,val,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1 +485471,CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1,483.08416,[M+H]+,45.0,val,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1 +485472,CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1,483.08416,[M+H]+,60.0,val,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1 +485473,CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1,483.08416,[M+H]+,20.0,val,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1 +485474,CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1,483.08416,[M+H]+,45.0,val,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1 +485475,CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1,483.08416,[M+H]+,20.0,val,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1 +485476,CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1,483.08416,[M+H]+,20.0,val,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1 +485477,CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1,483.08416,[M+H]+,60.0,val,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1 +485478,CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1,483.08416,[M+H]+,20.0,val,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1 +485479,CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1,483.08416,[M+H]+,45.0,val,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1 +485480,CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1,483.08416,[M+H]+,60.0,val,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1 +485481,CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1,483.08416,[M+H]+,20.0,val,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1 +485482,CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1,483.08416,[M+H]+,45.0,val,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1 +485483,O=c1c2ccccc2nc(Cc2ccccc2)n1-c1ccccc1Cl,347.09457,[M+H]+,20.0,val,O=c1c2ccccc2nc(Cc2ccccc2)n1-c1ccccc1Cl +485484,O=c1c2ccccc2nc(Cc2ccccc2)n1-c1ccccc1Cl,347.09457,[M+H]+,20.0,val,O=c1c2ccccc2nc(Cc2ccccc2)n1-c1ccccc1Cl +485485,O=c1c2ccccc2nc(Cc2ccccc2)n1-c1ccccc1Cl,347.09457,[M+H]+,60.0,val,O=c1c2ccccc2nc(Cc2ccccc2)n1-c1ccccc1Cl +485486,O=c1c2ccccc2nc(Cc2ccccc2)n1-c1ccccc1Cl,347.09457,[M+H]+,15.0,val,O=c1c2ccccc2nc(Cc2ccccc2)n1-c1ccccc1Cl +485487,O=c1c2ccccc2nc(Cc2ccccc2)n1-c1ccccc1Cl,347.09457,[M+H]+,20.0,val,O=c1c2ccccc2nc(Cc2ccccc2)n1-c1ccccc1Cl +485488,O=c1c2ccccc2nc(Cc2ccccc2)n1-c1ccccc1Cl,347.09457,[M+H]+,60.0,val,O=c1c2ccccc2nc(Cc2ccccc2)n1-c1ccccc1Cl +485489,O=c1c2ccccc2nc(Cc2ccccc2)n1-c1ccccc1Cl,347.09457,[M+H]+,20.0,val,O=c1c2ccccc2nc(Cc2ccccc2)n1-c1ccccc1Cl +485490,O=C(Cn1c(-c2ccccn2)nc2ccccc21)Nc1ccc(OC(F)(F)F)cc1,411.10743,[M-H]-,20.0,val,O=C(Cn1c(-c2ccccn2)nc2ccccc21)Nc1ccc(OC(F)(F)F)cc1 +485491,O=C(Cn1c(-c2ccccn2)nc2ccccc21)Nc1ccc(OC(F)(F)F)cc1,411.10743,[M-H]-,20.0,val,O=C(Cn1c(-c2ccccn2)nc2ccccc21)Nc1ccc(OC(F)(F)F)cc1 +485492,O=C(Cn1c(-c2ccccn2)nc2ccccc21)Nc1ccc(OC(F)(F)F)cc1,411.10743,[M-H]-,45.0,val,O=C(Cn1c(-c2ccccn2)nc2ccccc21)Nc1ccc(OC(F)(F)F)cc1 +485493,O=C(Cn1c(-c2ccccn2)nc2ccccc21)Nc1ccc(OC(F)(F)F)cc1,411.10743,[M-H]-,60.0,val,O=C(Cn1c(-c2ccccn2)nc2ccccc21)Nc1ccc(OC(F)(F)F)cc1 +485494,O=C(Cn1c(-c2ccccn2)nc2ccccc21)Nc1ccc(OC(F)(F)F)cc1,411.10743,[M-H]-,20.0,val,O=C(Cn1c(-c2ccccn2)nc2ccccc21)Nc1ccc(OC(F)(F)F)cc1 +485495,O=C(Cn1c(-c2ccccn2)nc2ccccc21)Nc1ccc(OC(F)(F)F)cc1,411.10743,[M-H]-,45.0,val,O=C(Cn1c(-c2ccccn2)nc2ccccc21)Nc1ccc(OC(F)(F)F)cc1 +485496,O=C(Cn1c(-c2ccccn2)nc2ccccc21)Nc1ccc(OC(F)(F)F)cc1,411.10743,[M-H]-,60.0,val,O=C(Cn1c(-c2ccccn2)nc2ccccc21)Nc1ccc(OC(F)(F)F)cc1 +485497,O=C(Cn1c(-c2ccccn2)nc2ccccc21)Nc1ccc(OC(F)(F)F)cc1,411.10743,[M-H]-,20.0,val,O=C(Cn1c(-c2ccccn2)nc2ccccc21)Nc1ccc(OC(F)(F)F)cc1 +485498,O=C(Cn1c(-c2ccccn2)nc2ccccc21)Nc1ccc(OC(F)(F)F)cc1,447.08411,[M+Cl]-,20.0,val,O=C(Cn1c(-c2ccccn2)nc2ccccc21)Nc1ccc(OC(F)(F)F)cc1 +485499,O=C(Cn1c(-c2ccccn2)nc2ccccc21)Nc1ccc(OC(F)(F)F)cc1,447.08411,[M+Cl]-,20.0,val,O=C(Cn1c(-c2ccccn2)nc2ccccc21)Nc1ccc(OC(F)(F)F)cc1 +485500,O=C(Cn1c(-c2ccccn2)nc2ccccc21)Nc1ccc(OC(F)(F)F)cc1,447.08411,[M+Cl]-,60.0,val,O=C(Cn1c(-c2ccccn2)nc2ccccc21)Nc1ccc(OC(F)(F)F)cc1 +485501,O=C(Cn1c(-c2ccccn2)nc2ccccc21)Nc1ccc(OC(F)(F)F)cc1,447.08411,[M+Cl]-,20.0,val,O=C(Cn1c(-c2ccccn2)nc2ccccc21)Nc1ccc(OC(F)(F)F)cc1 +485502,O=C(Cn1c(-c2ccccn2)nc2ccccc21)Nc1ccc(OC(F)(F)F)cc1,413.12199,[M+H]+,20.0,val,O=C(Cn1c(-c2ccccn2)nc2ccccc21)Nc1ccc(OC(F)(F)F)cc1 +485503,O=C(Cn1c(-c2ccccn2)nc2ccccc21)Nc1ccc(OC(F)(F)F)cc1,413.12199,[M+H]+,20.0,val,O=C(Cn1c(-c2ccccn2)nc2ccccc21)Nc1ccc(OC(F)(F)F)cc1 +485504,O=C(Cn1c(-c2ccccn2)nc2ccccc21)Nc1ccc(OC(F)(F)F)cc1,413.12199,[M+H]+,60.0,val,O=C(Cn1c(-c2ccccn2)nc2ccccc21)Nc1ccc(OC(F)(F)F)cc1 +485505,O=C(Cn1c(-c2ccccn2)nc2ccccc21)Nc1ccc(OC(F)(F)F)cc1,413.12199,[M+H]+,30.0,val,O=C(Cn1c(-c2ccccn2)nc2ccccc21)Nc1ccc(OC(F)(F)F)cc1 +485506,O=C(Cn1c(-c2ccccn2)nc2ccccc21)Nc1ccc(OC(F)(F)F)cc1,413.12199,[M+H]+,20.0,val,O=C(Cn1c(-c2ccccn2)nc2ccccc21)Nc1ccc(OC(F)(F)F)cc1 +485507,O=C(NCc1ccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)c1cnc2[nH]ncc2c1,459.07442,[M-H]-,20.0,val,O=C(NCc1ccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)c1cnc2[nH]ncc2c1 +485508,O=C(NCc1ccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)c1cnc2[nH]ncc2c1,459.07442,[M-H]-,20.0,val,O=C(NCc1ccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)c1cnc2[nH]ncc2c1 +485509,O=C(NCc1ccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)c1cnc2[nH]ncc2c1,459.07442,[M-H]-,60.0,val,O=C(NCc1ccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)c1cnc2[nH]ncc2c1 +485510,O=C(NCc1ccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)c1cnc2[nH]ncc2c1,459.07442,[M-H]-,20.0,val,O=C(NCc1ccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)c1cnc2[nH]ncc2c1 +485511,O=C(NCc1ccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)c1cnc2[nH]ncc2c1,459.07442,[M-H]-,45.0,val,O=C(NCc1ccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)c1cnc2[nH]ncc2c1 +485512,O=C(NCc1ccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)c1cnc2[nH]ncc2c1,495.0511,[M+Cl]-,20.0,val,O=C(NCc1ccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)c1cnc2[nH]ncc2c1 +485513,O=C(NCc1ccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)c1cnc2[nH]ncc2c1,495.0511,[M+Cl]-,20.0,val,O=C(NCc1ccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)c1cnc2[nH]ncc2c1 +485514,O=C(NCc1ccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)c1cnc2[nH]ncc2c1,495.0511,[M+Cl]-,60.0,val,O=C(NCc1ccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)c1cnc2[nH]ncc2c1 +485515,O=C(NCc1ccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)c1cnc2[nH]ncc2c1,495.0511,[M+Cl]-,15.0,val,O=C(NCc1ccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)c1cnc2[nH]ncc2c1 +485516,O=C(NCc1ccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)c1cnc2[nH]ncc2c1,505.0799,[M+FA]-,20.0,val,O=C(NCc1ccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)c1cnc2[nH]ncc2c1 +485517,O=C(NCc1ccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)c1cnc2[nH]ncc2c1,505.0799,[M+FA]-,20.0,val,O=C(NCc1ccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)c1cnc2[nH]ncc2c1 +485518,O=C(NCc1ccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)c1cnc2[nH]ncc2c1,505.0799,[M+FA]-,60.0,val,O=C(NCc1ccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)c1cnc2[nH]ncc2c1 +485519,O=C(NCc1ccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)c1cnc2[nH]ncc2c1,505.0799,[M+FA]-,15.0,val,O=C(NCc1ccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)c1cnc2[nH]ncc2c1 +485520,O=C(NCc1ccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)c1cnc2[nH]ncc2c1,505.0799,[M+FA]-,20.0,val,O=C(NCc1ccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)c1cnc2[nH]ncc2c1 +485521,O=C(NCc1ccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)c1cnc2[nH]ncc2c1,461.08897,[M+H]+,20.0,val,O=C(NCc1ccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)c1cnc2[nH]ncc2c1 +485522,O=C(NCc1ccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)c1cnc2[nH]ncc2c1,461.08897,[M+H]+,20.0,val,O=C(NCc1ccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)c1cnc2[nH]ncc2c1 +485523,O=C(NCc1ccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)c1cnc2[nH]ncc2c1,461.08897,[M+H]+,60.0,val,O=C(NCc1ccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)c1cnc2[nH]ncc2c1 +485524,O=C(NCc1ccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)c1cnc2[nH]ncc2c1,461.08897,[M+H]+,20.0,val,O=C(NCc1ccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)c1cnc2[nH]ncc2c1 +485525,O=C(NCc1ccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)c1cnc2[nH]ncc2c1,461.08897,[M+H]+,45.0,val,O=C(NCc1ccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)c1cnc2[nH]ncc2c1 +485526,Cc1ccccc1-c1cc2oc(=O)cc(O)c2c(=O)n1-c1ccccc1,346.10738,[M+H]+,20.0,val,Cc1ccccc1-c1cc2oc(=O)cc(O)c2c(=O)n1-c1ccccc1 +485527,Cc1ccccc1-c1cc2oc(=O)cc(O)c2c(=O)n1-c1ccccc1,346.10738,[M+H]+,20.0,val,Cc1ccccc1-c1cc2oc(=O)cc(O)c2c(=O)n1-c1ccccc1 +485528,Cc1ccccc1-c1cc2oc(=O)cc(O)c2c(=O)n1-c1ccccc1,346.10738,[M+H]+,60.0,val,Cc1ccccc1-c1cc2oc(=O)cc(O)c2c(=O)n1-c1ccccc1 +485529,Cc1ccccc1-c1cc2oc(=O)cc(O)c2c(=O)n1-c1ccccc1,346.10738,[M+H]+,20.0,val,Cc1ccccc1-c1cc2oc(=O)cc(O)c2c(=O)n1-c1ccccc1 +485530,Cc1ccccc1-c1cc2oc(=O)cc(O)c2c(=O)n1-c1ccccc1,346.10738,[M+H]+,60.0,val,Cc1ccccc1-c1cc2oc(=O)cc(O)c2c(=O)n1-c1ccccc1 +485531,Cc1cc(NC(=O)c2ccco2)ccc1-c1cc2ccccc2oc1=O,346.10738,[M+H]+,20.0,val,Cc1cc(NC(=O)c2ccco2)ccc1-c1cc2ccccc2oc1=O +485532,Cc1cc(NC(=O)c2ccco2)ccc1-c1cc2ccccc2oc1=O,346.10738,[M+H]+,20.0,val,Cc1cc(NC(=O)c2ccco2)ccc1-c1cc2ccccc2oc1=O +485533,Cc1cc(NC(=O)c2ccco2)ccc1-c1cc2ccccc2oc1=O,346.10738,[M+H]+,45.0,val,Cc1cc(NC(=O)c2ccco2)ccc1-c1cc2ccccc2oc1=O +485534,Cc1cc(NC(=O)c2ccco2)ccc1-c1cc2ccccc2oc1=O,346.10738,[M+H]+,60.0,val,Cc1cc(NC(=O)c2ccco2)ccc1-c1cc2ccccc2oc1=O +485535,Cc1cc(NC(=O)c2ccco2)ccc1-c1cc2ccccc2oc1=O,346.10738,[M+H]+,20.0,val,Cc1cc(NC(=O)c2ccco2)ccc1-c1cc2ccccc2oc1=O +485536,Cc1cc(NC(=O)c2ccco2)ccc1-c1cc2ccccc2oc1=O,346.10738,[M+H]+,45.0,val,Cc1cc(NC(=O)c2ccco2)ccc1-c1cc2ccccc2oc1=O +485537,Cc1cc(NC(=O)c2ccco2)ccc1-c1cc2ccccc2oc1=O,346.10738,[M+H]+,60.0,val,Cc1cc(NC(=O)c2ccco2)ccc1-c1cc2ccccc2oc1=O +485538,Cc1cc(NC(=O)c2ccco2)ccc1-c1cc2ccccc2oc1=O,346.10738,[M+H]+,20.0,val,Cc1cc(NC(=O)c2ccco2)ccc1-c1cc2ccccc2oc1=O +485539,Cc1c(NC(=O)c2cc3cc(Br)ccc3oc2=O)c(=O)n(-c2ccccc2)n1C,454.03969,[M+H]+,20.0,val,Cc1c(NC(=O)c2cc3cc(Br)ccc3oc2=O)c(=O)n(-c2ccccc2)n1C +485540,Cc1c(NC(=O)c2cc3cc(Br)ccc3oc2=O)c(=O)n(-c2ccccc2)n1C,454.03969,[M+H]+,20.0,val,Cc1c(NC(=O)c2cc3cc(Br)ccc3oc2=O)c(=O)n(-c2ccccc2)n1C +485541,Cc1c(NC(=O)c2cc3cc(Br)ccc3oc2=O)c(=O)n(-c2ccccc2)n1C,454.03969,[M+H]+,45.0,val,Cc1c(NC(=O)c2cc3cc(Br)ccc3oc2=O)c(=O)n(-c2ccccc2)n1C +485542,Cc1c(NC(=O)c2cc3cc(Br)ccc3oc2=O)c(=O)n(-c2ccccc2)n1C,454.03969,[M+H]+,60.0,val,Cc1c(NC(=O)c2cc3cc(Br)ccc3oc2=O)c(=O)n(-c2ccccc2)n1C +485543,Cc1c(NC(=O)c2cc3cc(Br)ccc3oc2=O)c(=O)n(-c2ccccc2)n1C,454.03969,[M+H]+,20.0,val,Cc1c(NC(=O)c2cc3cc(Br)ccc3oc2=O)c(=O)n(-c2ccccc2)n1C +485544,O=C(Cn1nnnc1-c1ccc(Br)cc1)N(c1ccccc1)c1ccccc1,434.0611,[M+H]+,20.0,val,O=C(Cn1nnnc1-c1ccc(Br)cc1)N(c1ccccc1)c1ccccc1 +485545,O=C(Cn1nnnc1-c1ccc(Br)cc1)N(c1ccccc1)c1ccccc1,434.0611,[M+H]+,20.0,val,O=C(Cn1nnnc1-c1ccc(Br)cc1)N(c1ccccc1)c1ccccc1 +485546,O=C(Cn1nnnc1-c1ccc(Br)cc1)N(c1ccccc1)c1ccccc1,434.0611,[M+H]+,60.0,val,O=C(Cn1nnnc1-c1ccc(Br)cc1)N(c1ccccc1)c1ccccc1 +485547,O=C(Cn1nnnc1-c1ccc(Br)cc1)N(c1ccccc1)c1ccccc1,434.0611,[M+H]+,30.0,val,O=C(Cn1nnnc1-c1ccc(Br)cc1)N(c1ccccc1)c1ccccc1 +485548,O=C(Cn1nnnc1-c1ccc(Br)cc1)N(c1ccccc1)c1ccccc1,434.0611,[M+H]+,20.0,val,O=C(Cn1nnnc1-c1ccc(Br)cc1)N(c1ccccc1)c1ccccc1 +485549,C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1,376.09253,[M-H]-,20.0,val,C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1 +485550,C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1,376.09253,[M-H]-,20.0,val,C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1 +485551,C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1,376.09253,[M-H]-,60.0,val,C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1 +485552,C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1,376.09253,[M-H]-,30.0,val,C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1 +485553,C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1,376.09253,[M-H]-,20.0,val,C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1 +485554,C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1,376.09253,[M-H]-,60.0,val,C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1 +485555,C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1,376.09253,[M-H]-,30.0,val,C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1 +485556,C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1,376.09253,[M-H]-,20.0,val,C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1 +485557,C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1,376.09253,[M-H]-,20.0,val,C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1 +485558,C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1,376.09253,[M-H]-,20.0,val,C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1 +485559,C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1,376.09253,[M-H]-,60.0,val,C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1 +485560,C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1,376.09253,[M-H]-,30.0,val,C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1 +485561,C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1,376.09253,[M-H]-,20.0,val,C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1 +485562,C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1,376.09253,[M-H]-,60.0,val,C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1 +485563,C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1,376.09253,[M-H]-,30.0,val,C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1 +485564,C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1,376.09253,[M-H]-,20.0,val,C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1 +485565,C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1,378.10709,[M+H]+,20.0,val,C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1 +485566,C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1,378.10709,[M+H]+,20.0,val,C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1 +485567,C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1,378.10709,[M+H]+,60.0,val,C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1 +485568,C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1,378.10709,[M+H]+,30.0,val,C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1 +485569,C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1,378.10709,[M+H]+,20.0,val,C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1 +485570,C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1,378.10709,[M+H]+,60.0,val,C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1 +485571,C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1,378.10709,[M+H]+,30.0,val,C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1 +485572,C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1,378.10709,[M+H]+,20.0,val,C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1 +485573,C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1,378.10709,[M+H]+,20.0,val,C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1 +485574,C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1,378.10709,[M+H]+,20.0,val,C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1 +485575,C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1,378.10709,[M+H]+,60.0,val,C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1 +485576,C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1,378.10709,[M+H]+,30.0,val,C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1 +485577,C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1,378.10709,[M+H]+,20.0,val,C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1 +485578,C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1,378.10709,[M+H]+,60.0,val,C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1 +485579,C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1,378.10709,[M+H]+,30.0,val,C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1 +485580,C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1,378.10709,[M+H]+,20.0,val,C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1 +485581,O=C(Nc1ccccc1)c1ccccc1NC(=O)c1ccccc1C(=O)O,359.10373,[M-H]-,20.0,val,O=C(Nc1ccccc1)c1ccccc1NC(=O)c1ccccc1C(=O)O +485582,O=C(Nc1ccccc1)c1ccccc1NC(=O)c1ccccc1C(=O)O,359.10373,[M-H]-,20.0,val,O=C(Nc1ccccc1)c1ccccc1NC(=O)c1ccccc1C(=O)O +485583,O=C(Nc1ccccc1)c1ccccc1NC(=O)c1ccccc1C(=O)O,359.10373,[M-H]-,60.0,val,O=C(Nc1ccccc1)c1ccccc1NC(=O)c1ccccc1C(=O)O +485584,O=C(Nc1ccccc1)c1ccccc1NC(=O)c1ccccc1C(=O)O,359.10373,[M-H]-,15.0,val,O=C(Nc1ccccc1)c1ccccc1NC(=O)c1ccccc1C(=O)O +485585,O=C(Nc1ccccc1)c1ccccc1NC(=O)c1ccccc1C(=O)O,359.10373,[M-H]-,20.0,val,O=C(Nc1ccccc1)c1ccccc1NC(=O)c1ccccc1C(=O)O +485586,Cc1ccc(-c2cc3c(=O)[nH]nc(SCc4cc(=O)n5ccccc5n4)n3n2)cc1,417.11282,[M+H]+,30.0,val,Cc1ccc(-c2cc3c(=O)[nH]nc(SCc4cc(=O)n5ccccc5n4)n3n2)cc1 +485587,Cc1ccc(-c2cc3c(=O)[nH]nc(SCc4cc(=O)n5ccccc5n4)n3n2)cc1,417.11282,[M+H]+,30.0,val,Cc1ccc(-c2cc3c(=O)[nH]nc(SCc4cc(=O)n5ccccc5n4)n3n2)cc1 +485588,Cc1ccc(-c2cc3c(=O)[nH]nc(SCc4cc(=O)n5ccccc5n4)n3n2)cc1,417.11282,[M+H]+,20.0,val,Cc1ccc(-c2cc3c(=O)[nH]nc(SCc4cc(=O)n5ccccc5n4)n3n2)cc1 +485589,Cc1ccc(-c2cc3c(=O)[nH]nc(SCc4cc(=O)n5ccccc5n4)n3n2)cc1,417.11282,[M+H]+,60.0,val,Cc1ccc(-c2cc3c(=O)[nH]nc(SCc4cc(=O)n5ccccc5n4)n3n2)cc1 +485590,Cc1ccc(-c2cc3c(=O)[nH]nc(SCc4cc(=O)n5ccccc5n4)n3n2)cc1,417.11282,[M+H]+,30.0,val,Cc1ccc(-c2cc3c(=O)[nH]nc(SCc4cc(=O)n5ccccc5n4)n3n2)cc1 +485591,Cc1ccc(-c2cc3c(=O)[nH]nc(SCc4cc(=O)n5ccccc5n4)n3n2)cc1,417.11282,[M+H]+,60.0,val,Cc1ccc(-c2cc3c(=O)[nH]nc(SCc4cc(=O)n5ccccc5n4)n3n2)cc1 +485592,Cc1ccc(-c2cc3c(=O)[nH]nc(SCc4cc(=O)n5ccccc5n4)n3n2)cc1,417.11282,[M+H]+,20.0,val,Cc1ccc(-c2cc3c(=O)[nH]nc(SCc4cc(=O)n5ccccc5n4)n3n2)cc1 +485593,Cc1ccc(-c2cc3c(=O)[nH]nc(SCc4cc(=O)n5ccccc5n4)n3n2)cc1,417.11282,[M+H]+,30.0,val,Cc1ccc(-c2cc3c(=O)[nH]nc(SCc4cc(=O)n5ccccc5n4)n3n2)cc1 +485594,COc1cc2c(O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3,379.08233,[M-H]-,20.0,val,COc1cc2c(O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3 +485595,COc1cc2c(O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3,379.08233,[M-H]-,20.0,val,COc1cc2c(O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3 +485596,COc1cc2c(O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3,379.08233,[M-H]-,60.0,val,COc1cc2c(O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3 +485597,COc1cc2c(O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3,379.08233,[M-H]-,30.0,val,COc1cc2c(O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3 +485598,COc1cc2c(O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3,379.08233,[M-H]-,20.0,val,COc1cc2c(O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3 +485599,COc1cc2c(O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3,379.08233,[M-H]-,60.0,val,COc1cc2c(O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3 +485600,COc1cc2c(O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3,379.08233,[M-H]-,30.0,val,COc1cc2c(O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3 +485601,COc1cc2c(O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3,379.08233,[M-H]-,20.0,val,COc1cc2c(O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3 +485602,COc1cc2c(O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3,381.09688,[M+H]+,20.0,val,COc1cc2c(O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3 +485603,COc1cc2c(O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3,381.09688,[M+H]+,20.0,val,COc1cc2c(O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3 +485604,COc1cc2c(O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3,381.09688,[M+H]+,45.0,val,COc1cc2c(O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3 +485605,COc1cc2c(O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3,381.09688,[M+H]+,60.0,val,COc1cc2c(O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3 +485606,COc1cc2c(O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3,381.09688,[M+H]+,20.0,val,COc1cc2c(O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3 +485607,COc1cc2c(O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3,381.09688,[M+H]+,60.0,val,COc1cc2c(O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3 +485608,COc1cc2c(O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3,381.09688,[M+H]+,45.0,val,COc1cc2c(O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3 +485609,COc1cc2c(O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3,381.09688,[M+H]+,20.0,val,COc1cc2c(O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3 +485610,Cc1c(Br)cc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1,403.05638,[M-H]-,20.0,val,Cc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1Br +485611,Cc1c(Br)cc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1,403.05638,[M-H]-,60.0,val,Cc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1Br +485612,Cc1c(Br)cc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1,403.05638,[M-H]-,20.0,val,Cc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1Br +485613,Cc1c(Br)cc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1,403.05638,[M-H]-,45.0,val,Cc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1Br +485614,Cc1c(Br)cc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1,439.03306,[M+Cl]-,20.0,val,Cc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1Br +485615,Cc1c(Br)cc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1,439.03306,[M+Cl]-,20.0,val,Cc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1Br +485616,Cc1c(Br)cc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1,439.03306,[M+Cl]-,20.0,val,Cc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1Br +485617,Nc1c(C(=O)NCCc2ccc(Cl)cc2)sc2nc(-c3ccncc3)ccc12,407.07388,[M-H]-,20.0,val,Nc1c(C(=O)NCCc2ccc(Cl)cc2)sc2nc(-c3ccncc3)ccc12 +485618,Nc1c(C(=O)NCCc2ccc(Cl)cc2)sc2nc(-c3ccncc3)ccc12,407.07388,[M-H]-,20.0,val,Nc1c(C(=O)NCCc2ccc(Cl)cc2)sc2nc(-c3ccncc3)ccc12 +485619,Nc1c(C(=O)NCCc2ccc(Cl)cc2)sc2nc(-c3ccncc3)ccc12,407.07388,[M-H]-,60.0,val,Nc1c(C(=O)NCCc2ccc(Cl)cc2)sc2nc(-c3ccncc3)ccc12 +485620,Nc1c(C(=O)NCCc2ccc(Cl)cc2)sc2nc(-c3ccncc3)ccc12,407.07388,[M-H]-,30.0,val,Nc1c(C(=O)NCCc2ccc(Cl)cc2)sc2nc(-c3ccncc3)ccc12 +485621,Nc1c(C(=O)NCCc2ccc(Cl)cc2)sc2nc(-c3ccncc3)ccc12,407.07388,[M-H]-,20.0,val,Nc1c(C(=O)NCCc2ccc(Cl)cc2)sc2nc(-c3ccncc3)ccc12 +485622,Nc1c(C(=O)NCCc2ccc(Cl)cc2)sc2nc(-c3ccncc3)ccc12,407.07388,[M-H]-,30.0,val,Nc1c(C(=O)NCCc2ccc(Cl)cc2)sc2nc(-c3ccncc3)ccc12 +485623,Nc1c(C(=O)NCCc2ccc(Cl)cc2)sc2nc(-c3ccncc3)ccc12,407.07388,[M-H]-,20.0,val,Nc1c(C(=O)NCCc2ccc(Cl)cc2)sc2nc(-c3ccncc3)ccc12 +485624,Nc1c(C(=O)NCCc2ccc(Cl)cc2)sc2nc(-c3ccncc3)ccc12,407.07388,[M-H]-,60.0,val,Nc1c(C(=O)NCCc2ccc(Cl)cc2)sc2nc(-c3ccncc3)ccc12 +485625,Nc1c(C(=O)NCCc2ccc(Cl)cc2)sc2nc(-c3ccncc3)ccc12,443.05056,[M+Cl]-,15.0,val,Nc1c(C(=O)NCCc2ccc(Cl)cc2)sc2nc(-c3ccncc3)ccc12 +485626,Nc1c(C(=O)NCCc2ccc(Cl)cc2)sc2nc(-c3ccncc3)ccc12,443.05056,[M+Cl]-,15.0,val,Nc1c(C(=O)NCCc2ccc(Cl)cc2)sc2nc(-c3ccncc3)ccc12 +485627,Nc1c(C(=O)NCCc2ccc(Cl)cc2)sc2nc(-c3ccncc3)ccc12,443.05056,[M+Cl]-,20.0,val,Nc1c(C(=O)NCCc2ccc(Cl)cc2)sc2nc(-c3ccncc3)ccc12 +485628,Nc1c(C(=O)NCCc2ccc(Cl)cc2)sc2nc(-c3ccncc3)ccc12,453.07936,[M+FA]-,20.0,val,Nc1c(C(=O)NCCc2ccc(Cl)cc2)sc2nc(-c3ccncc3)ccc12 +485629,Nc1c(C(=O)NCCc2ccc(Cl)cc2)sc2nc(-c3ccncc3)ccc12,453.07936,[M+FA]-,20.0,val,Nc1c(C(=O)NCCc2ccc(Cl)cc2)sc2nc(-c3ccncc3)ccc12 +485630,Nc1c(C(=O)NCCc2ccc(Cl)cc2)sc2nc(-c3ccncc3)ccc12,453.07936,[M+FA]-,60.0,val,Nc1c(C(=O)NCCc2ccc(Cl)cc2)sc2nc(-c3ccncc3)ccc12 +485631,Nc1c(C(=O)NCCc2ccc(Cl)cc2)sc2nc(-c3ccncc3)ccc12,453.07936,[M+FA]-,15.0,val,Nc1c(C(=O)NCCc2ccc(Cl)cc2)sc2nc(-c3ccncc3)ccc12 +485632,Nc1c(C(=O)NCCc2ccc(Cl)cc2)sc2nc(-c3ccncc3)ccc12,453.07936,[M+FA]-,20.0,val,Nc1c(C(=O)NCCc2ccc(Cl)cc2)sc2nc(-c3ccncc3)ccc12 +485633,Nc1c(C(=O)NCCc2ccc(Cl)cc2)sc2nc(-c3ccncc3)ccc12,453.07936,[M+FA]-,20.0,val,Nc1c(C(=O)NCCc2ccc(Cl)cc2)sc2nc(-c3ccncc3)ccc12 +485634,Nc1c(C(=O)NCCc2ccc(Cl)cc2)sc2nc(-c3ccncc3)ccc12,453.07936,[M+FA]-,15.0,val,Nc1c(C(=O)NCCc2ccc(Cl)cc2)sc2nc(-c3ccncc3)ccc12 +485635,Nc1c(C(=O)NCCc2ccc(Cl)cc2)sc2nc(-c3ccncc3)ccc12,453.07936,[M+FA]-,60.0,val,Nc1c(C(=O)NCCc2ccc(Cl)cc2)sc2nc(-c3ccncc3)ccc12 +485636,Nc1c(C(=O)NCCc2ccc(Cl)cc2)sc2nc(-c3ccncc3)ccc12,409.08844,[M+H]+,20.0,val,Nc1c(C(=O)NCCc2ccc(Cl)cc2)sc2nc(-c3ccncc3)ccc12 +485637,Nc1c(C(=O)NCCc2ccc(Cl)cc2)sc2nc(-c3ccncc3)ccc12,409.08844,[M+H]+,20.0,val,Nc1c(C(=O)NCCc2ccc(Cl)cc2)sc2nc(-c3ccncc3)ccc12 +485638,Nc1c(C(=O)NCCc2ccc(Cl)cc2)sc2nc(-c3ccncc3)ccc12,409.08844,[M+H]+,45.0,val,Nc1c(C(=O)NCCc2ccc(Cl)cc2)sc2nc(-c3ccncc3)ccc12 +485639,Nc1c(C(=O)NCCc2ccc(Cl)cc2)sc2nc(-c3ccncc3)ccc12,409.08844,[M+H]+,60.0,val,Nc1c(C(=O)NCCc2ccc(Cl)cc2)sc2nc(-c3ccncc3)ccc12 +485640,Nc1c(C(=O)NCCc2ccc(Cl)cc2)sc2nc(-c3ccncc3)ccc12,409.08844,[M+H]+,20.0,val,Nc1c(C(=O)NCCc2ccc(Cl)cc2)sc2nc(-c3ccncc3)ccc12 +485641,Nc1c(C(=O)NCCc2ccc(Cl)cc2)sc2nc(-c3ccncc3)ccc12,409.08844,[M+H]+,60.0,val,Nc1c(C(=O)NCCc2ccc(Cl)cc2)sc2nc(-c3ccncc3)ccc12 +485642,Nc1c(C(=O)NCCc2ccc(Cl)cc2)sc2nc(-c3ccncc3)ccc12,409.08844,[M+H]+,45.0,val,Nc1c(C(=O)NCCc2ccc(Cl)cc2)sc2nc(-c3ccncc3)ccc12 +485643,Nc1c(C(=O)NCCc2ccc(Cl)cc2)sc2nc(-c3ccncc3)ccc12,409.08844,[M+H]+,20.0,val,Nc1c(C(=O)NCCc2ccc(Cl)cc2)sc2nc(-c3ccncc3)ccc12 +485644,CC(=NNC(=O)c1cccc(F)c1)c1ccc(-c2ccccc2)cc1,333.13977,[M+H]+,20.0,val,CC(=NNC(=O)c1cccc(F)c1)c1ccc(-c2ccccc2)cc1 +485645,CC(=NNC(=O)c1cccc(F)c1)c1ccc(-c2ccccc2)cc1,333.13977,[M+H]+,20.0,val,CC(=NNC(=O)c1cccc(F)c1)c1ccc(-c2ccccc2)cc1 +485646,CC(=NNC(=O)c1cccc(F)c1)c1ccc(-c2ccccc2)cc1,333.13977,[M+H]+,60.0,val,CC(=NNC(=O)c1cccc(F)c1)c1ccc(-c2ccccc2)cc1 +485647,CC(=NNC(=O)c1cccc(F)c1)c1ccc(-c2ccccc2)cc1,333.13977,[M+H]+,30.0,val,CC(=NNC(=O)c1cccc(F)c1)c1ccc(-c2ccccc2)cc1 +485648,CC(=NNC(=O)c1cccc(F)c1)c1ccc(-c2ccccc2)cc1,333.13977,[M+H]+,20.0,val,CC(=NNC(=O)c1cccc(F)c1)c1ccc(-c2ccccc2)cc1 +485649,Fc1ccc(OCc2nc3ccccc3n2Cc2ccccc2)cc1,333.13977,[M+H]+,20.0,val,Fc1ccc(OCc2nc3ccccc3n2Cc2ccccc2)cc1 +485650,Fc1ccc(OCc2nc3ccccc3n2Cc2ccccc2)cc1,333.13977,[M+H]+,20.0,val,Fc1ccc(OCc2nc3ccccc3n2Cc2ccccc2)cc1 +485651,Fc1ccc(OCc2nc3ccccc3n2Cc2ccccc2)cc1,333.13977,[M+H]+,60.0,val,Fc1ccc(OCc2nc3ccccc3n2Cc2ccccc2)cc1 +485652,Fc1ccc(OCc2nc3ccccc3n2Cc2ccccc2)cc1,333.13977,[M+H]+,30.0,val,Fc1ccc(OCc2nc3ccccc3n2Cc2ccccc2)cc1 +485653,Fc1ccc(OCc2nc3ccccc3n2Cc2ccccc2)cc1,333.13977,[M+H]+,20.0,val,Fc1ccc(OCc2nc3ccccc3n2Cc2ccccc2)cc1 +485654,Fc1ccc(OCc2nc3ccccc3n2Cc2ccccc2)cc1,333.13977,[M+H]+,60.0,val,Fc1ccc(OCc2nc3ccccc3n2Cc2ccccc2)cc1 +485655,Fc1ccc(OCc2nc3ccccc3n2Cc2ccccc2)cc1,333.13977,[M+H]+,30.0,val,Fc1ccc(OCc2nc3ccccc3n2Cc2ccccc2)cc1 +485656,Fc1ccc(OCc2nc3ccccc3n2Cc2ccccc2)cc1,333.13977,[M+H]+,20.0,val,Fc1ccc(OCc2nc3ccccc3n2Cc2ccccc2)cc1 +485657,Cc1c(C)oc(-c2cc(NC(=O)c3c4ncccc4ccc3)ccc2)n1,344.13935,[M+H]+,20.0,val,Cc1nc(-c2cccc(NC(=O)c3cccc4cccnc34)c2)oc1C +485658,Cc1c(C)oc(-c2cc(NC(=O)c3c4ncccc4ccc3)ccc2)n1,344.13935,[M+H]+,20.0,val,Cc1nc(-c2cccc(NC(=O)c3cccc4cccnc34)c2)oc1C +485659,Cc1c(C)oc(-c2cc(NC(=O)c3c4ncccc4ccc3)ccc2)n1,344.13935,[M+H]+,60.0,val,Cc1nc(-c2cccc(NC(=O)c3cccc4cccnc34)c2)oc1C +485660,Cc1c(C)oc(-c2cc(NC(=O)c3c4ncccc4ccc3)ccc2)n1,344.13935,[M+H]+,30.0,val,Cc1nc(-c2cccc(NC(=O)c3cccc4cccnc34)c2)oc1C +485661,Cc1c(C)oc(-c2cc(NC(=O)c3c4ncccc4ccc3)ccc2)n1,344.13935,[M+H]+,20.0,val,Cc1nc(-c2cccc(NC(=O)c3cccc4cccnc34)c2)oc1C +485662,Cc1c(C)oc(-c2cc(NC(=O)c3c4ncccc4ccc3)ccc2)n1,344.13935,[M+H]+,60.0,val,Cc1nc(-c2cccc(NC(=O)c3cccc4cccnc34)c2)oc1C +485663,Cc1c(C)oc(-c2cc(NC(=O)c3c4ncccc4ccc3)ccc2)n1,344.13935,[M+H]+,30.0,val,Cc1nc(-c2cccc(NC(=O)c3cccc4cccnc34)c2)oc1C +485664,Cc1c(C)oc(-c2cc(NC(=O)c3c4ncccc4ccc3)ccc2)n1,344.13935,[M+H]+,20.0,val,Cc1nc(-c2cccc(NC(=O)c3cccc4cccnc34)c2)oc1C +485665,c1cc(-c2nc3ccccc3[nH]2)cc(NCc2cc3c(cc2)OCO3)c1,342.1248,[M-H]-,20.0,val,c1cc(NCc2ccc3c(c2)OCO3)cc(-c2nc3ccccc3[nH]2)c1 +485666,c1cc(-c2nc3ccccc3[nH]2)cc(NCc2cc3c(cc2)OCO3)c1,342.1248,[M-H]-,20.0,val,c1cc(NCc2ccc3c(c2)OCO3)cc(-c2nc3ccccc3[nH]2)c1 +485667,c1cc(-c2nc3ccccc3[nH]2)cc(NCc2cc3c(cc2)OCO3)c1,342.1248,[M-H]-,60.0,val,c1cc(NCc2ccc3c(c2)OCO3)cc(-c2nc3ccccc3[nH]2)c1 +485668,c1cc(-c2nc3ccccc3[nH]2)cc(NCc2cc3c(cc2)OCO3)c1,342.1248,[M-H]-,20.0,val,c1cc(NCc2ccc3c(c2)OCO3)cc(-c2nc3ccccc3[nH]2)c1 +485669,c1cc(-c2nc3ccccc3[nH]2)cc(NCc2cc3c(cc2)OCO3)c1,342.1248,[M-H]-,45.0,val,c1cc(NCc2ccc3c(c2)OCO3)cc(-c2nc3ccccc3[nH]2)c1 +485670,c1cc(-c2nc3ccccc3[nH]2)cc(NCc2cc3c(cc2)OCO3)c1,342.1248,[M-H]-,60.0,val,c1cc(NCc2ccc3c(c2)OCO3)cc(-c2nc3ccccc3[nH]2)c1 +485671,c1cc(-c2nc3ccccc3[nH]2)cc(NCc2cc3c(cc2)OCO3)c1,342.1248,[M-H]-,20.0,val,c1cc(NCc2ccc3c(c2)OCO3)cc(-c2nc3ccccc3[nH]2)c1 +485672,c1cc(-c2nc3ccccc3[nH]2)cc(NCc2cc3c(cc2)OCO3)c1,342.1248,[M-H]-,45.0,val,c1cc(NCc2ccc3c(c2)OCO3)cc(-c2nc3ccccc3[nH]2)c1 +485673,c1cc(-c2nc3ccccc3[nH]2)cc(NCc2cc3c(cc2)OCO3)c1,378.10148,[M+Cl]-,20.0,val,c1cc(NCc2ccc3c(c2)OCO3)cc(-c2nc3ccccc3[nH]2)c1 +485674,c1cc(-c2nc3ccccc3[nH]2)cc(NCc2cc3c(cc2)OCO3)c1,388.13028,[M+FA]-,15.0,val,c1cc(NCc2ccc3c(c2)OCO3)cc(-c2nc3ccccc3[nH]2)c1 +485675,c1cc(-c2nc3ccccc3[nH]2)cc(NCc2cc3c(cc2)OCO3)c1,388.13028,[M+FA]-,15.0,val,c1cc(NCc2ccc3c(c2)OCO3)cc(-c2nc3ccccc3[nH]2)c1 +485676,c1cc(-c2nc3ccccc3[nH]2)cc(NCc2cc3c(cc2)OCO3)c1,388.13028,[M+FA]-,60.0,val,c1cc(NCc2ccc3c(c2)OCO3)cc(-c2nc3ccccc3[nH]2)c1 +485677,c1cc(-c2nc3ccccc3[nH]2)cc(NCc2cc3c(cc2)OCO3)c1,344.13935,[M+H]+,20.0,val,c1cc(NCc2ccc3c(c2)OCO3)cc(-c2nc3ccccc3[nH]2)c1 +485678,c1cc(-c2nc3ccccc3[nH]2)cc(NCc2cc3c(cc2)OCO3)c1,344.13935,[M+H]+,20.0,val,c1cc(NCc2ccc3c(c2)OCO3)cc(-c2nc3ccccc3[nH]2)c1 +485679,c1cc(-c2nc3ccccc3[nH]2)cc(NCc2cc3c(cc2)OCO3)c1,344.13935,[M+H]+,60.0,val,c1cc(NCc2ccc3c(c2)OCO3)cc(-c2nc3ccccc3[nH]2)c1 +485680,c1cc(-c2nc3ccccc3[nH]2)cc(NCc2cc3c(cc2)OCO3)c1,344.13935,[M+H]+,20.0,val,c1cc(NCc2ccc3c(c2)OCO3)cc(-c2nc3ccccc3[nH]2)c1 +485681,c1cc(-c2nc3ccccc3[nH]2)cc(NCc2cc3c(cc2)OCO3)c1,344.13935,[M+H]+,45.0,val,c1cc(NCc2ccc3c(c2)OCO3)cc(-c2nc3ccccc3[nH]2)c1 +485682,c1cc(-c2nc3ccccc3[nH]2)cc(NCc2cc3c(cc2)OCO3)c1,344.13935,[M+H]+,60.0,val,c1cc(NCc2ccc3c(c2)OCO3)cc(-c2nc3ccccc3[nH]2)c1 +485683,c1cc(-c2nc3ccccc3[nH]2)cc(NCc2cc3c(cc2)OCO3)c1,344.13935,[M+H]+,20.0,val,c1cc(NCc2ccc3c(c2)OCO3)cc(-c2nc3ccccc3[nH]2)c1 +485684,c1cc(-c2nc3ccccc3[nH]2)cc(NCc2cc3c(cc2)OCO3)c1,344.13935,[M+H]+,45.0,val,c1cc(NCc2ccc3c(c2)OCO3)cc(-c2nc3ccccc3[nH]2)c1 +485685,Cc1ccc(-c2cc(C(=O)O)c3c(-c4ccc(C)cc4)[nH]nc3n2)cc1,342.1248,[M-H]-,20.0,val,Cc1ccc(-c2cc(C(=O)O)c3c(-c4ccc(C)cc4)[nH]nc3n2)cc1 +485686,Cc1ccc(-c2cc(C(=O)O)c3c(-c4ccc(C)cc4)[nH]nc3n2)cc1,342.1248,[M-H]-,20.0,val,Cc1ccc(-c2cc(C(=O)O)c3c(-c4ccc(C)cc4)[nH]nc3n2)cc1 +485687,Cc1ccc(-c2cc(C(=O)O)c3c(-c4ccc(C)cc4)[nH]nc3n2)cc1,342.1248,[M-H]-,60.0,val,Cc1ccc(-c2cc(C(=O)O)c3c(-c4ccc(C)cc4)[nH]nc3n2)cc1 +485688,Cc1ccc(-c2cc(C(=O)O)c3c(-c4ccc(C)cc4)[nH]nc3n2)cc1,342.1248,[M-H]-,15.0,val,Cc1ccc(-c2cc(C(=O)O)c3c(-c4ccc(C)cc4)[nH]nc3n2)cc1 +485689,Cc1ccc(-c2cc(C(=O)O)c3c(-c4ccc(C)cc4)[nH]nc3n2)cc1,342.1248,[M-H]-,20.0,val,Cc1ccc(-c2cc(C(=O)O)c3c(-c4ccc(C)cc4)[nH]nc3n2)cc1 +485690,Cc1ccc(-c2cc(C(=O)O)c3c(-c4ccc(C)cc4)[nH]nc3n2)cc1,342.1248,[M-H]-,15.0,val,Cc1ccc(-c2cc(C(=O)O)c3c(-c4ccc(C)cc4)[nH]nc3n2)cc1 +485691,Cc1ccc(-c2cc(C(=O)O)c3c(-c4ccc(C)cc4)[nH]nc3n2)cc1,342.1248,[M-H]-,20.0,val,Cc1ccc(-c2cc(C(=O)O)c3c(-c4ccc(C)cc4)[nH]nc3n2)cc1 +485692,Cc1ccc(-c2cc(C(=O)O)c3c(-c4ccc(C)cc4)[nH]nc3n2)cc1,342.1248,[M-H]-,60.0,val,Cc1ccc(-c2cc(C(=O)O)c3c(-c4ccc(C)cc4)[nH]nc3n2)cc1 +485693,N#Cc1ccc2[nH]cc(CCCCN3C(=O)c4ccccc4C3=O)c2c1,342.1248,[M-H]-,20.0,val,N#Cc1ccc2[nH]cc(CCCCN3C(=O)c4ccccc4C3=O)c2c1 +485694,N#Cc1ccc2[nH]cc(CCCCN3C(=O)c4ccccc4C3=O)c2c1,342.1248,[M-H]-,20.0,val,N#Cc1ccc2[nH]cc(CCCCN3C(=O)c4ccccc4C3=O)c2c1 +485695,N#Cc1ccc2[nH]cc(CCCCN3C(=O)c4ccccc4C3=O)c2c1,342.1248,[M-H]-,45.0,val,N#Cc1ccc2[nH]cc(CCCCN3C(=O)c4ccccc4C3=O)c2c1 +485696,N#Cc1ccc2[nH]cc(CCCCN3C(=O)c4ccccc4C3=O)c2c1,342.1248,[M-H]-,60.0,val,N#Cc1ccc2[nH]cc(CCCCN3C(=O)c4ccccc4C3=O)c2c1 +485697,N#Cc1ccc2[nH]cc(CCCCN3C(=O)c4ccccc4C3=O)c2c1,342.1248,[M-H]-,20.0,val,N#Cc1ccc2[nH]cc(CCCCN3C(=O)c4ccccc4C3=O)c2c1 +485698,N#Cc1ccc2[nH]cc(CCCCN3C(=O)c4ccccc4C3=O)c2c1,342.1248,[M-H]-,45.0,val,N#Cc1ccc2[nH]cc(CCCCN3C(=O)c4ccccc4C3=O)c2c1 +485699,N#Cc1ccc2[nH]cc(CCCCN3C(=O)c4ccccc4C3=O)c2c1,342.1248,[M-H]-,60.0,val,N#Cc1ccc2[nH]cc(CCCCN3C(=O)c4ccccc4C3=O)c2c1 +485700,N#Cc1ccc2[nH]cc(CCCCN3C(=O)c4ccccc4C3=O)c2c1,342.1248,[M-H]-,20.0,val,N#Cc1ccc2[nH]cc(CCCCN3C(=O)c4ccccc4C3=O)c2c1 +485701,N#Cc1ccc2[nH]cc(CCCCN3C(=O)c4ccccc4C3=O)c2c1,378.10148,[M+Cl]-,20.0,val,N#Cc1ccc2[nH]cc(CCCCN3C(=O)c4ccccc4C3=O)c2c1 +485702,N#Cc1ccc2[nH]cc(CCCCN3C(=O)c4ccccc4C3=O)c2c1,378.10148,[M+Cl]-,20.0,val,N#Cc1ccc2[nH]cc(CCCCN3C(=O)c4ccccc4C3=O)c2c1 +485703,N#Cc1ccc2[nH]cc(CCCCN3C(=O)c4ccccc4C3=O)c2c1,378.10148,[M+Cl]-,60.0,val,N#Cc1ccc2[nH]cc(CCCCN3C(=O)c4ccccc4C3=O)c2c1 +485704,N#Cc1ccc2[nH]cc(CCCCN3C(=O)c4ccccc4C3=O)c2c1,378.10148,[M+Cl]-,15.0,val,N#Cc1ccc2[nH]cc(CCCCN3C(=O)c4ccccc4C3=O)c2c1 +485705,N#Cc1ccc2[nH]cc(CCCCN3C(=O)c4ccccc4C3=O)c2c1,378.10148,[M+Cl]-,20.0,val,N#Cc1ccc2[nH]cc(CCCCN3C(=O)c4ccccc4C3=O)c2c1 +485706,N#Cc1ccc2[nH]cc(CCCCN3C(=O)c4ccccc4C3=O)c2c1,388.13028,[M+FA]-,20.0,val,N#Cc1ccc2[nH]cc(CCCCN3C(=O)c4ccccc4C3=O)c2c1 +485707,N#Cc1ccc2[nH]cc(CCCCN3C(=O)c4ccccc4C3=O)c2c1,388.13028,[M+FA]-,20.0,val,N#Cc1ccc2[nH]cc(CCCCN3C(=O)c4ccccc4C3=O)c2c1 +485708,N#Cc1ccc2[nH]cc(CCCCN3C(=O)c4ccccc4C3=O)c2c1,388.13028,[M+FA]-,60.0,val,N#Cc1ccc2[nH]cc(CCCCN3C(=O)c4ccccc4C3=O)c2c1 +485709,N#Cc1ccc2[nH]cc(CCCCN3C(=O)c4ccccc4C3=O)c2c1,388.13028,[M+FA]-,15.0,val,N#Cc1ccc2[nH]cc(CCCCN3C(=O)c4ccccc4C3=O)c2c1 +485710,N#Cc1ccc2[nH]cc(CCCCN3C(=O)c4ccccc4C3=O)c2c1,388.13028,[M+FA]-,20.0,val,N#Cc1ccc2[nH]cc(CCCCN3C(=O)c4ccccc4C3=O)c2c1 +485711,Cc1cc(C)cc(C(=O)Nc2ccc(-c3nc4ncccc4o3)cc2)c1,342.1248,[M-H]-,20.0,val,Cc1cc(C)cc(C(=O)Nc2ccc(-c3nc4ncccc4o3)cc2)c1 +485712,Cc1cc(C)cc(C(=O)Nc2ccc(-c3nc4ncccc4o3)cc2)c1,342.1248,[M-H]-,20.0,val,Cc1cc(C)cc(C(=O)Nc2ccc(-c3nc4ncccc4o3)cc2)c1 +485713,Cc1cc(C)cc(C(=O)Nc2ccc(-c3nc4ncccc4o3)cc2)c1,342.1248,[M-H]-,60.0,val,Cc1cc(C)cc(C(=O)Nc2ccc(-c3nc4ncccc4o3)cc2)c1 +485714,Cc1cc(C)cc(C(=O)Nc2ccc(-c3nc4ncccc4o3)cc2)c1,342.1248,[M-H]-,20.0,val,Cc1cc(C)cc(C(=O)Nc2ccc(-c3nc4ncccc4o3)cc2)c1 +485715,Cc1cc(C)cc(C(=O)Nc2ccc(-c3nc4ncccc4o3)cc2)c1,342.1248,[M-H]-,60.0,val,Cc1cc(C)cc(C(=O)Nc2ccc(-c3nc4ncccc4o3)cc2)c1 +485716,Cc1cc(C)cc(C(=O)Nc2ccc(-c3nc4ncccc4o3)cc2)c1,342.1248,[M-H]-,20.0,val,Cc1cc(C)cc(C(=O)Nc2ccc(-c3nc4ncccc4o3)cc2)c1 +485717,c1cc(NCc2ccc3c(c2)OCO3)cc(-c2nc3ccccc3[nH]2)c1,342.1248,[M-H]-,20.0,val,c1cc(NCc2ccc3c(c2)OCO3)cc(-c2nc3ccccc3[nH]2)c1 +485718,c1cc(NCc2ccc3c(c2)OCO3)cc(-c2nc3ccccc3[nH]2)c1,342.1248,[M-H]-,20.0,val,c1cc(NCc2ccc3c(c2)OCO3)cc(-c2nc3ccccc3[nH]2)c1 +485719,c1cc(NCc2ccc3c(c2)OCO3)cc(-c2nc3ccccc3[nH]2)c1,342.1248,[M-H]-,45.0,val,c1cc(NCc2ccc3c(c2)OCO3)cc(-c2nc3ccccc3[nH]2)c1 +485720,c1cc(NCc2ccc3c(c2)OCO3)cc(-c2nc3ccccc3[nH]2)c1,342.1248,[M-H]-,60.0,val,c1cc(NCc2ccc3c(c2)OCO3)cc(-c2nc3ccccc3[nH]2)c1 +485721,c1cc(NCc2ccc3c(c2)OCO3)cc(-c2nc3ccccc3[nH]2)c1,342.1248,[M-H]-,20.0,val,c1cc(NCc2ccc3c(c2)OCO3)cc(-c2nc3ccccc3[nH]2)c1 +485722,c1cc(NCc2ccc3c(c2)OCO3)cc(-c2nc3ccccc3[nH]2)c1,342.1248,[M-H]-,60.0,val,c1cc(NCc2ccc3c(c2)OCO3)cc(-c2nc3ccccc3[nH]2)c1 +485723,c1cc(NCc2ccc3c(c2)OCO3)cc(-c2nc3ccccc3[nH]2)c1,342.1248,[M-H]-,20.0,val,c1cc(NCc2ccc3c(c2)OCO3)cc(-c2nc3ccccc3[nH]2)c1 +485724,c1cc(NCc2ccc3c(c2)OCO3)cc(-c2nc3ccccc3[nH]2)c1,378.10148,[M+Cl]-,20.0,val,c1cc(NCc2ccc3c(c2)OCO3)cc(-c2nc3ccccc3[nH]2)c1 +485725,c1cc(NCc2ccc3c(c2)OCO3)cc(-c2nc3ccccc3[nH]2)c1,378.10148,[M+Cl]-,20.0,val,c1cc(NCc2ccc3c(c2)OCO3)cc(-c2nc3ccccc3[nH]2)c1 +485726,c1cc(NCc2ccc3c(c2)OCO3)cc(-c2nc3ccccc3[nH]2)c1,378.10148,[M+Cl]-,60.0,val,c1cc(NCc2ccc3c(c2)OCO3)cc(-c2nc3ccccc3[nH]2)c1 +485727,c1cc(NCc2ccc3c(c2)OCO3)cc(-c2nc3ccccc3[nH]2)c1,378.10148,[M+Cl]-,15.0,val,c1cc(NCc2ccc3c(c2)OCO3)cc(-c2nc3ccccc3[nH]2)c1 +485728,c1cc(NCc2ccc3c(c2)OCO3)cc(-c2nc3ccccc3[nH]2)c1,378.10148,[M+Cl]-,20.0,val,c1cc(NCc2ccc3c(c2)OCO3)cc(-c2nc3ccccc3[nH]2)c1 +485729,Cc1ccc(-c2cc(C(=O)O)c3c(-c4ccc(C)cc4)[nH]nc3n2)cc1,344.13935,[M+H]+,20.0,val,Cc1ccc(-c2cc(C(=O)O)c3c(-c4ccc(C)cc4)[nH]nc3n2)cc1 +485730,Cc1ccc(-c2cc(C(=O)O)c3c(-c4ccc(C)cc4)[nH]nc3n2)cc1,344.13935,[M+H]+,20.0,val,Cc1ccc(-c2cc(C(=O)O)c3c(-c4ccc(C)cc4)[nH]nc3n2)cc1 +485731,Cc1ccc(-c2cc(C(=O)O)c3c(-c4ccc(C)cc4)[nH]nc3n2)cc1,344.13935,[M+H]+,60.0,val,Cc1ccc(-c2cc(C(=O)O)c3c(-c4ccc(C)cc4)[nH]nc3n2)cc1 +485732,Cc1ccc(-c2cc(C(=O)O)c3c(-c4ccc(C)cc4)[nH]nc3n2)cc1,344.13935,[M+H]+,20.0,val,Cc1ccc(-c2cc(C(=O)O)c3c(-c4ccc(C)cc4)[nH]nc3n2)cc1 +485733,Cc1ccc(-c2cc(C(=O)O)c3c(-c4ccc(C)cc4)[nH]nc3n2)cc1,344.13935,[M+H]+,60.0,val,Cc1ccc(-c2cc(C(=O)O)c3c(-c4ccc(C)cc4)[nH]nc3n2)cc1 +485734,Cc1nc2cccc(C)n2c(=O)c1NC(=O)c1ccc2ccccc2c1,344.13935,[M+H]+,20.0,val,Cc1nc2cccc(C)n2c(=O)c1NC(=O)c1ccc2ccccc2c1 +485735,Cc1nc2cccc(C)n2c(=O)c1NC(=O)c1ccc2ccccc2c1,344.13935,[M+H]+,20.0,val,Cc1nc2cccc(C)n2c(=O)c1NC(=O)c1ccc2ccccc2c1 +485736,Cc1nc2cccc(C)n2c(=O)c1NC(=O)c1ccc2ccccc2c1,344.13935,[M+H]+,60.0,val,Cc1nc2cccc(C)n2c(=O)c1NC(=O)c1ccc2ccccc2c1 +485737,Cc1nc2cccc(C)n2c(=O)c1NC(=O)c1ccc2ccccc2c1,344.13935,[M+H]+,30.0,val,Cc1nc2cccc(C)n2c(=O)c1NC(=O)c1ccc2ccccc2c1 +485738,Cc1nc2cccc(C)n2c(=O)c1NC(=O)c1ccc2ccccc2c1,344.13935,[M+H]+,20.0,val,Cc1nc2cccc(C)n2c(=O)c1NC(=O)c1ccc2ccccc2c1 +485739,N#Cc1ccc2[nH]cc(CCCCN3C(=O)c4ccccc4C3=O)c2c1,344.13935,[M+H]+,20.0,val,N#Cc1ccc2[nH]cc(CCCCN3C(=O)c4ccccc4C3=O)c2c1 +485740,N#Cc1ccc2[nH]cc(CCCCN3C(=O)c4ccccc4C3=O)c2c1,344.13935,[M+H]+,20.0,val,N#Cc1ccc2[nH]cc(CCCCN3C(=O)c4ccccc4C3=O)c2c1 +485741,N#Cc1ccc2[nH]cc(CCCCN3C(=O)c4ccccc4C3=O)c2c1,344.13935,[M+H]+,60.0,val,N#Cc1ccc2[nH]cc(CCCCN3C(=O)c4ccccc4C3=O)c2c1 +485742,N#Cc1ccc2[nH]cc(CCCCN3C(=O)c4ccccc4C3=O)c2c1,344.13935,[M+H]+,30.0,val,N#Cc1ccc2[nH]cc(CCCCN3C(=O)c4ccccc4C3=O)c2c1 +485743,N#Cc1ccc2[nH]cc(CCCCN3C(=O)c4ccccc4C3=O)c2c1,344.13935,[M+H]+,20.0,val,N#Cc1ccc2[nH]cc(CCCCN3C(=O)c4ccccc4C3=O)c2c1 +485744,Cc1cc(C)cc(C(=O)Nc2ccc(-c3nc4ncccc4o3)cc2)c1,344.13935,[M+H]+,20.0,val,Cc1cc(C)cc(C(=O)Nc2ccc(-c3nc4ncccc4o3)cc2)c1 +485745,Cc1cc(C)cc(C(=O)Nc2ccc(-c3nc4ncccc4o3)cc2)c1,344.13935,[M+H]+,20.0,val,Cc1cc(C)cc(C(=O)Nc2ccc(-c3nc4ncccc4o3)cc2)c1 +485746,Cc1cc(C)cc(C(=O)Nc2ccc(-c3nc4ncccc4o3)cc2)c1,344.13935,[M+H]+,60.0,val,Cc1cc(C)cc(C(=O)Nc2ccc(-c3nc4ncccc4o3)cc2)c1 +485747,Cc1cc(C)cc(C(=O)Nc2ccc(-c3nc4ncccc4o3)cc2)c1,344.13935,[M+H]+,20.0,val,Cc1cc(C)cc(C(=O)Nc2ccc(-c3nc4ncccc4o3)cc2)c1 +485748,Cc1cc(C)cc(C(=O)Nc2ccc(-c3nc4ncccc4o3)cc2)c1,344.13935,[M+H]+,60.0,val,Cc1cc(C)cc(C(=O)Nc2ccc(-c3nc4ncccc4o3)cc2)c1 +485749,Cc1cc(C)cc(C(=O)Nc2ccc(-c3nc4ncccc4o3)cc2)c1,344.13935,[M+H]+,20.0,val,Cc1cc(C)cc(C(=O)Nc2ccc(-c3nc4ncccc4o3)cc2)c1 +485750,c1cc(NCc2ccc3c(c2)OCO3)cc(-c2nc3ccccc3[nH]2)c1,344.13935,[M+H]+,20.0,val,c1cc(NCc2ccc3c(c2)OCO3)cc(-c2nc3ccccc3[nH]2)c1 +485751,c1cc(NCc2ccc3c(c2)OCO3)cc(-c2nc3ccccc3[nH]2)c1,344.13935,[M+H]+,20.0,val,c1cc(NCc2ccc3c(c2)OCO3)cc(-c2nc3ccccc3[nH]2)c1 +485752,c1cc(NCc2ccc3c(c2)OCO3)cc(-c2nc3ccccc3[nH]2)c1,344.13935,[M+H]+,45.0,val,c1cc(NCc2ccc3c(c2)OCO3)cc(-c2nc3ccccc3[nH]2)c1 +485753,c1cc(NCc2ccc3c(c2)OCO3)cc(-c2nc3ccccc3[nH]2)c1,344.13935,[M+H]+,60.0,val,c1cc(NCc2ccc3c(c2)OCO3)cc(-c2nc3ccccc3[nH]2)c1 +485754,c1cc(NCc2ccc3c(c2)OCO3)cc(-c2nc3ccccc3[nH]2)c1,344.13935,[M+H]+,20.0,val,c1cc(NCc2ccc3c(c2)OCO3)cc(-c2nc3ccccc3[nH]2)c1 +485755,c1cc(NCc2ccc3c(c2)OCO3)cc(-c2nc3ccccc3[nH]2)c1,344.13935,[M+H]+,45.0,val,c1cc(NCc2ccc3c(c2)OCO3)cc(-c2nc3ccccc3[nH]2)c1 +485756,c1cc(NCc2ccc3c(c2)OCO3)cc(-c2nc3ccccc3[nH]2)c1,344.13935,[M+H]+,60.0,val,c1cc(NCc2ccc3c(c2)OCO3)cc(-c2nc3ccccc3[nH]2)c1 +485757,c1cc(NCc2ccc3c(c2)OCO3)cc(-c2nc3ccccc3[nH]2)c1,344.13935,[M+H]+,20.0,val,c1cc(NCc2ccc3c(c2)OCO3)cc(-c2nc3ccccc3[nH]2)c1 +485758,Cc1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)c(C)n1-c1cnccc1,376.11142,[M+H]+,20.0,val,Cc1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)c(C)n1-c1cccnc1 +485759,Cc1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)c(C)n1-c1cnccc1,376.11142,[M+H]+,20.0,val,Cc1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)c(C)n1-c1cccnc1 +485760,Cc1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)c(C)n1-c1cnccc1,376.11142,[M+H]+,60.0,val,Cc1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)c(C)n1-c1cccnc1 +485761,Cc1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)c(C)n1-c1cnccc1,376.11142,[M+H]+,20.0,val,Cc1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)c(C)n1-c1cccnc1 +485762,Cc1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)c(C)n1-c1cnccc1,376.11142,[M+H]+,45.0,val,Cc1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)c(C)n1-c1cccnc1 +485763,O=C(NCCNC(=O)c1cccc2ccccc12)c1nc2ccccc2s1,374.09687,[M-H]-,20.0,val,O=C(NCCNC(=O)c1cccc2ccccc12)c1nc2ccccc2s1 +485764,O=C(NCCNC(=O)c1cccc2ccccc12)c1nc2ccccc2s1,374.09687,[M-H]-,20.0,val,O=C(NCCNC(=O)c1cccc2ccccc12)c1nc2ccccc2s1 +485765,O=C(NCCNC(=O)c1cccc2ccccc12)c1nc2ccccc2s1,374.09687,[M-H]-,60.0,val,O=C(NCCNC(=O)c1cccc2ccccc12)c1nc2ccccc2s1 +485766,O=C(NCCNC(=O)c1cccc2ccccc12)c1nc2ccccc2s1,374.09687,[M-H]-,15.0,val,O=C(NCCNC(=O)c1cccc2ccccc12)c1nc2ccccc2s1 +485767,O=C(NCCNC(=O)c1cccc2ccccc12)c1nc2ccccc2s1,374.09687,[M-H]-,20.0,val,O=C(NCCNC(=O)c1cccc2ccccc12)c1nc2ccccc2s1 +485768,O=C(NCCNC(=O)c1cccc2ccccc12)c1nc2ccccc2s1,376.11142,[M+H]+,20.0,val,O=C(NCCNC(=O)c1cccc2ccccc12)c1nc2ccccc2s1 +485769,O=C(NCCNC(=O)c1cccc2ccccc12)c1nc2ccccc2s1,376.11142,[M+H]+,20.0,val,O=C(NCCNC(=O)c1cccc2ccccc12)c1nc2ccccc2s1 +485770,O=C(NCCNC(=O)c1cccc2ccccc12)c1nc2ccccc2s1,376.11142,[M+H]+,60.0,val,O=C(NCCNC(=O)c1cccc2ccccc12)c1nc2ccccc2s1 +485771,O=C(NCCNC(=O)c1cccc2ccccc12)c1nc2ccccc2s1,376.11142,[M+H]+,30.0,val,O=C(NCCNC(=O)c1cccc2ccccc12)c1nc2ccccc2s1 +485772,O=C(NCCNC(=O)c1cccc2ccccc12)c1nc2ccccc2s1,376.11142,[M+H]+,20.0,val,O=C(NCCNC(=O)c1cccc2ccccc12)c1nc2ccccc2s1 +485773,O=C(NCCNC(=O)c1cccc2ccccc12)c1nc2ccccc2s1,376.11142,[M+H]+,20.0,val,O=C(NCCNC(=O)c1cccc2ccccc12)c1nc2ccccc2s1 +485774,O=C(NCCNC(=O)c1cccc2ccccc12)c1nc2ccccc2s1,376.11142,[M+H]+,30.0,val,O=C(NCCNC(=O)c1cccc2ccccc12)c1nc2ccccc2s1 +485775,O=C(NCCNC(=O)c1cccc2ccccc12)c1nc2ccccc2s1,376.11142,[M+H]+,60.0,val,O=C(NCCNC(=O)c1cccc2ccccc12)c1nc2ccccc2s1 +485776,CCOC(=O)c1c(NC(=O)CSc2nnc(-c3ccco3)o2)sc(-c2ccccc2)c1,454.05369,[M-H]-,20.0,val,CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)CSc1nnc(-c2ccco2)o1 +485777,CCOC(=O)c1c(NC(=O)CSc2nnc(-c3ccco3)o2)sc(-c2ccccc2)c1,454.05369,[M-H]-,20.0,val,CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)CSc1nnc(-c2ccco2)o1 +485778,CCOC(=O)c1c(NC(=O)CSc2nnc(-c3ccco3)o2)sc(-c2ccccc2)c1,454.05369,[M-H]-,60.0,val,CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)CSc1nnc(-c2ccco2)o1 +485779,CCOC(=O)c1c(NC(=O)CSc2nnc(-c3ccco3)o2)sc(-c2ccccc2)c1,454.05369,[M-H]-,30.0,val,CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)CSc1nnc(-c2ccco2)o1 +485780,CCOC(=O)c1c(NC(=O)CSc2nnc(-c3ccco3)o2)sc(-c2ccccc2)c1,454.05369,[M-H]-,20.0,val,CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)CSc1nnc(-c2ccco2)o1 +485781,CCOC(=O)c1c(NC(=O)CSc2nnc(-c3ccco3)o2)sc(-c2ccccc2)c1,456.06824,[M+H]+,20.0,val,CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)CSc1nnc(-c2ccco2)o1 +485782,CCOC(=O)c1c(NC(=O)CSc2nnc(-c3ccco3)o2)sc(-c2ccccc2)c1,456.06824,[M+H]+,20.0,val,CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)CSc1nnc(-c2ccco2)o1 +485783,CCOC(=O)c1c(NC(=O)CSc2nnc(-c3ccco3)o2)sc(-c2ccccc2)c1,456.06824,[M+H]+,60.0,val,CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)CSc1nnc(-c2ccco2)o1 +485784,CCOC(=O)c1c(NC(=O)CSc2nnc(-c3ccco3)o2)sc(-c2ccccc2)c1,456.06824,[M+H]+,15.0,val,CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)CSc1nnc(-c2ccco2)o1 +485785,CCOC(=O)c1c(NC(=O)CSc2nnc(-c3ccco3)o2)sc(-c2ccccc2)c1,456.06824,[M+H]+,20.0,val,CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)CSc1nnc(-c2ccco2)o1 +485786,CCOC(=O)c1c(NC(=O)CSc2nnc(-c3ccco3)o2)sc(-c2ccccc2)c1,456.06824,[M+H]+,60.0,val,CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)CSc1nnc(-c2ccco2)o1 +485787,CCOC(=O)c1c(NC(=O)CSc2nnc(-c3ccco3)o2)sc(-c2ccccc2)c1,456.06824,[M+H]+,15.0,val,CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)CSc1nnc(-c2ccco2)o1 +485788,CCOC(=O)c1c(NC(=O)CSc2nnc(-c3ccco3)o2)sc(-c2ccccc2)c1,456.06824,[M+H]+,20.0,val,CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)CSc1nnc(-c2ccco2)o1 +485789,OC(CNc1ccccc1)Cn1c2c(cc(Br)cc2)c2c1ccc(Br)c2,516.97679,[M+FA]-,20.0,val,OC(CNc1ccccc1)Cn1c2ccc(Br)cc2c2cc(Br)ccc21 +485790,OC(CNc1ccccc1)Cn1c2c(cc(Br)cc2)c2c1ccc(Br)c2,516.97679,[M+FA]-,20.0,val,OC(CNc1ccccc1)Cn1c2ccc(Br)cc2c2cc(Br)ccc21 +485791,OC(CNc1ccccc1)Cn1c2c(cc(Br)cc2)c2c1ccc(Br)c2,516.97679,[M+FA]-,60.0,val,OC(CNc1ccccc1)Cn1c2ccc(Br)cc2c2cc(Br)ccc21 +485792,OC(CNc1ccccc1)Cn1c2c(cc(Br)cc2)c2c1ccc(Br)c2,516.97679,[M+FA]-,15.0,val,OC(CNc1ccccc1)Cn1c2ccc(Br)cc2c2cc(Br)ccc21 +485793,OC(CNc1ccccc1)Cn1c2c(cc(Br)cc2)c2c1ccc(Br)c2,516.97679,[M+FA]-,20.0,val,OC(CNc1ccccc1)Cn1c2ccc(Br)cc2c2cc(Br)ccc21 +485794,OC(CNc1ccccc1)Cn1c2c(cc(Br)cc2)c2c1ccc(Br)c2,472.98586,[M+H]+,20.0,val,OC(CNc1ccccc1)Cn1c2ccc(Br)cc2c2cc(Br)ccc21 +485795,OC(CNc1ccccc1)Cn1c2c(cc(Br)cc2)c2c1ccc(Br)c2,472.98586,[M+H]+,20.0,val,OC(CNc1ccccc1)Cn1c2ccc(Br)cc2c2cc(Br)ccc21 +485796,OC(CNc1ccccc1)Cn1c2c(cc(Br)cc2)c2c1ccc(Br)c2,472.98586,[M+H]+,60.0,val,OC(CNc1ccccc1)Cn1c2ccc(Br)cc2c2cc(Br)ccc21 +485797,OC(CNc1ccccc1)Cn1c2c(cc(Br)cc2)c2c1ccc(Br)c2,472.98586,[M+H]+,30.0,val,OC(CNc1ccccc1)Cn1c2ccc(Br)cc2c2cc(Br)ccc21 +485798,OC(CNc1ccccc1)Cn1c2c(cc(Br)cc2)c2c1ccc(Br)c2,472.98586,[M+H]+,20.0,val,OC(CNc1ccccc1)Cn1c2ccc(Br)cc2c2cc(Br)ccc21 +485799,OC(CNc1ccccc1)Cn1c2c(cc(Br)cc2)c2c1ccc(Br)c2,472.98586,[M+H]+,30.0,val,OC(CNc1ccccc1)Cn1c2ccc(Br)cc2c2cc(Br)ccc21 +485800,OC(CNc1ccccc1)Cn1c2c(cc(Br)cc2)c2c1ccc(Br)c2,472.98586,[M+H]+,20.0,val,OC(CNc1ccccc1)Cn1c2ccc(Br)cc2c2cc(Br)ccc21 +485801,O=C(c1cccs1)N(Cc1ccc(-c2cc(C(F)(F)F)ccc2)o1)C1CCS(=O)(=O)C1,514.06114,[M+FA]-,20.0,val,O=C(c1cccs1)N(Cc1ccc(-c2cccc(C(F)(F)F)c2)o1)C1CCS(=O)(=O)C1 +485802,O=C(c1cccs1)N(Cc1ccc(-c2cc(C(F)(F)F)ccc2)o1)C1CCS(=O)(=O)C1,514.06114,[M+FA]-,20.0,val,O=C(c1cccs1)N(Cc1ccc(-c2cccc(C(F)(F)F)c2)o1)C1CCS(=O)(=O)C1 +485803,O=C(c1cccs1)N(Cc1ccc(-c2cc(C(F)(F)F)ccc2)o1)C1CCS(=O)(=O)C1,514.06114,[M+FA]-,60.0,val,O=C(c1cccs1)N(Cc1ccc(-c2cccc(C(F)(F)F)c2)o1)C1CCS(=O)(=O)C1 +485804,O=C(c1cccs1)N(Cc1ccc(-c2cc(C(F)(F)F)ccc2)o1)C1CCS(=O)(=O)C1,514.06114,[M+FA]-,15.0,val,O=C(c1cccs1)N(Cc1ccc(-c2cccc(C(F)(F)F)c2)o1)C1CCS(=O)(=O)C1 +485805,O=C(c1cccs1)N(Cc1ccc(-c2cc(C(F)(F)F)ccc2)o1)C1CCS(=O)(=O)C1,514.06114,[M+FA]-,20.0,val,O=C(c1cccs1)N(Cc1ccc(-c2cccc(C(F)(F)F)c2)o1)C1CCS(=O)(=O)C1 +485806,O=C(c1cccs1)N(Cc1ccc(-c2cc(C(F)(F)F)ccc2)o1)C1CCS(=O)(=O)C1,470.07021,[M+H]+,20.0,val,O=C(c1cccs1)N(Cc1ccc(-c2cccc(C(F)(F)F)c2)o1)C1CCS(=O)(=O)C1 +485807,O=C(c1cccs1)N(Cc1ccc(-c2cc(C(F)(F)F)ccc2)o1)C1CCS(=O)(=O)C1,470.07021,[M+H]+,20.0,val,O=C(c1cccs1)N(Cc1ccc(-c2cccc(C(F)(F)F)c2)o1)C1CCS(=O)(=O)C1 +485808,O=C(c1cccs1)N(Cc1ccc(-c2cc(C(F)(F)F)ccc2)o1)C1CCS(=O)(=O)C1,470.07021,[M+H]+,60.0,val,O=C(c1cccs1)N(Cc1ccc(-c2cccc(C(F)(F)F)c2)o1)C1CCS(=O)(=O)C1 +485809,O=C(c1cccs1)N(Cc1ccc(-c2cc(C(F)(F)F)ccc2)o1)C1CCS(=O)(=O)C1,470.07021,[M+H]+,15.0,val,O=C(c1cccs1)N(Cc1ccc(-c2cccc(C(F)(F)F)c2)o1)C1CCS(=O)(=O)C1 +485810,O=C(c1cccs1)N(Cc1ccc(-c2cc(C(F)(F)F)ccc2)o1)C1CCS(=O)(=O)C1,470.07021,[M+H]+,20.0,val,O=C(c1cccs1)N(Cc1ccc(-c2cccc(C(F)(F)F)c2)o1)C1CCS(=O)(=O)C1 +485811,CNS(=O)(=O)Nc1nccc(Cc2c(C)c3c(cc(Oc4ncccn4)cc3)oc2=O)c1F,470.09399,[M-H]-,20.0,val,CNS(=O)(=O)Nc1nccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1F +485812,CNS(=O)(=O)Nc1nccc(Cc2c(C)c3c(cc(Oc4ncccn4)cc3)oc2=O)c1F,470.09399,[M-H]-,20.0,val,CNS(=O)(=O)Nc1nccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1F +485813,CNS(=O)(=O)Nc1nccc(Cc2c(C)c3c(cc(Oc4ncccn4)cc3)oc2=O)c1F,470.09399,[M-H]-,60.0,val,CNS(=O)(=O)Nc1nccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1F +485814,CNS(=O)(=O)Nc1nccc(Cc2c(C)c3c(cc(Oc4ncccn4)cc3)oc2=O)c1F,470.09399,[M-H]-,30.0,val,CNS(=O)(=O)Nc1nccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1F +485815,CNS(=O)(=O)Nc1nccc(Cc2c(C)c3c(cc(Oc4ncccn4)cc3)oc2=O)c1F,470.09399,[M-H]-,20.0,val,CNS(=O)(=O)Nc1nccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1F +485816,CNS(=O)(=O)Nc1nccc(Cc2c(C)c3c(cc(Oc4ncccn4)cc3)oc2=O)c1F,472.10854,[M+H]+,20.0,val,CNS(=O)(=O)Nc1nccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1F +485817,CNS(=O)(=O)Nc1nccc(Cc2c(C)c3c(cc(Oc4ncccn4)cc3)oc2=O)c1F,472.10854,[M+H]+,20.0,val,CNS(=O)(=O)Nc1nccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1F +485818,CNS(=O)(=O)Nc1nccc(Cc2c(C)c3c(cc(Oc4ncccn4)cc3)oc2=O)c1F,472.10854,[M+H]+,60.0,val,CNS(=O)(=O)Nc1nccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1F +485819,CNS(=O)(=O)Nc1nccc(Cc2c(C)c3c(cc(Oc4ncccn4)cc3)oc2=O)c1F,472.10854,[M+H]+,30.0,val,CNS(=O)(=O)Nc1nccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1F +485820,CNS(=O)(=O)Nc1nccc(Cc2c(C)c3c(cc(Oc4ncccn4)cc3)oc2=O)c1F,472.10854,[M+H]+,20.0,val,CNS(=O)(=O)Nc1nccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1F +485821,COc1cccc(-c2nnc(SCCOc3cc4c(cc3)c(C)cc(=O)o4)o2)c1,455.09185,[M+FA]-,20.0,val,COc1cccc(-c2nnc(SCCOc3ccc4c(C)cc(=O)oc4c3)o2)c1 +485822,COc1cccc(-c2nnc(SCCOc3cc4c(cc3)c(C)cc(=O)o4)o2)c1,455.09185,[M+FA]-,20.0,val,COc1cccc(-c2nnc(SCCOc3ccc4c(C)cc(=O)oc4c3)o2)c1 +485823,COc1cccc(-c2nnc(SCCOc3cc4c(cc3)c(C)cc(=O)o4)o2)c1,455.09185,[M+FA]-,60.0,val,COc1cccc(-c2nnc(SCCOc3ccc4c(C)cc(=O)oc4c3)o2)c1 +485824,COc1cccc(-c2nnc(SCCOc3cc4c(cc3)c(C)cc(=O)o4)o2)c1,455.09185,[M+FA]-,15.0,val,COc1cccc(-c2nnc(SCCOc3ccc4c(C)cc(=O)oc4c3)o2)c1 +485825,COc1cccc(-c2nnc(SCCOc3cc4c(cc3)c(C)cc(=O)o4)o2)c1,455.09185,[M+FA]-,20.0,val,COc1cccc(-c2nnc(SCCOc3ccc4c(C)cc(=O)oc4c3)o2)c1 +485826,COCCOC(=O)C1=C(N)Oc2c(c(=O)sc3ccccc23)C1c1cnccc1,409.08637,[M-H]-,20.0,val,COCCOC(=O)C1=C(N)Oc2c(c(=O)sc3ccccc23)C1c1cccnc1 +485827,COCCOC(=O)C1=C(N)Oc2c(c(=O)sc3ccccc23)C1c1cnccc1,409.08637,[M-H]-,20.0,val,COCCOC(=O)C1=C(N)Oc2c(c(=O)sc3ccccc23)C1c1cccnc1 +485828,COCCOC(=O)C1=C(N)Oc2c(c(=O)sc3ccccc23)C1c1cnccc1,409.08637,[M-H]-,60.0,val,COCCOC(=O)C1=C(N)Oc2c(c(=O)sc3ccccc23)C1c1cccnc1 +485829,COCCOC(=O)C1=C(N)Oc2c(c(=O)sc3ccccc23)C1c1cnccc1,409.08637,[M-H]-,20.0,val,COCCOC(=O)C1=C(N)Oc2c(c(=O)sc3ccccc23)C1c1cccnc1 +485830,COCCOC(=O)C1=C(N)Oc2c(c(=O)sc3ccccc23)C1c1cnccc1,409.08637,[M-H]-,45.0,val,COCCOC(=O)C1=C(N)Oc2c(c(=O)sc3ccccc23)C1c1cccnc1 +485831,COc1cc(NC(=S)NC(=O)c2ccccc2C)c(-c2ccc(C(=O)O)o2)cc1,409.08637,[M-H]-,20.0,val,COc1ccc(-c2ccc(C(=O)O)o2)c(NC(=S)NC(=O)c2ccccc2C)c1 +485832,COc1cc(NC(=S)NC(=O)c2ccccc2C)c(-c2ccc(C(=O)O)o2)cc1,409.08637,[M-H]-,20.0,val,COc1ccc(-c2ccc(C(=O)O)o2)c(NC(=S)NC(=O)c2ccccc2C)c1 +485833,COc1cc(NC(=S)NC(=O)c2ccccc2C)c(-c2ccc(C(=O)O)o2)cc1,409.08637,[M-H]-,60.0,val,COc1ccc(-c2ccc(C(=O)O)o2)c(NC(=S)NC(=O)c2ccccc2C)c1 +485834,COc1cc(NC(=S)NC(=O)c2ccccc2C)c(-c2ccc(C(=O)O)o2)cc1,409.08637,[M-H]-,15.0,val,COc1ccc(-c2ccc(C(=O)O)o2)c(NC(=S)NC(=O)c2ccccc2C)c1 +485835,COc1cc(NC(=S)NC(=O)c2ccccc2C)c(-c2ccc(C(=O)O)o2)cc1,409.08637,[M-H]-,20.0,val,COc1ccc(-c2ccc(C(=O)O)o2)c(NC(=S)NC(=O)c2ccccc2C)c1 +485836,COc1cc(NC(=S)NC(=O)c2ccccc2C)c(-c2ccc(C(=O)O)o2)cc1,409.08637,[M-H]-,60.0,val,COc1ccc(-c2ccc(C(=O)O)o2)c(NC(=S)NC(=O)c2ccccc2C)c1 +485837,COc1cc(NC(=S)NC(=O)c2ccccc2C)c(-c2ccc(C(=O)O)o2)cc1,409.08637,[M-H]-,15.0,val,COc1ccc(-c2ccc(C(=O)O)o2)c(NC(=S)NC(=O)c2ccccc2C)c1 +485838,COc1cc(NC(=S)NC(=O)c2ccccc2C)c(-c2ccc(C(=O)O)o2)cc1,409.08637,[M-H]-,20.0,val,COc1ccc(-c2ccc(C(=O)O)o2)c(NC(=S)NC(=O)c2ccccc2C)c1 +485839,COc1cccc(-c2nnc(SCCOc3cc4c(cc3)c(C)cc(=O)o4)o2)c1,411.10092,[M+H]+,20.0,val,COc1cccc(-c2nnc(SCCOc3ccc4c(C)cc(=O)oc4c3)o2)c1 +485840,COc1cccc(-c2nnc(SCCOc3cc4c(cc3)c(C)cc(=O)o4)o2)c1,411.10092,[M+H]+,20.0,val,COc1cccc(-c2nnc(SCCOc3ccc4c(C)cc(=O)oc4c3)o2)c1 +485841,COc1cccc(-c2nnc(SCCOc3cc4c(cc3)c(C)cc(=O)o4)o2)c1,411.10092,[M+H]+,60.0,val,COc1cccc(-c2nnc(SCCOc3ccc4c(C)cc(=O)oc4c3)o2)c1 +485842,COc1cccc(-c2nnc(SCCOc3cc4c(cc3)c(C)cc(=O)o4)o2)c1,411.10092,[M+H]+,30.0,val,COc1cccc(-c2nnc(SCCOc3ccc4c(C)cc(=O)oc4c3)o2)c1 +485843,COc1cccc(-c2nnc(SCCOc3cc4c(cc3)c(C)cc(=O)o4)o2)c1,411.10092,[M+H]+,20.0,val,COc1cccc(-c2nnc(SCCOc3ccc4c(C)cc(=O)oc4c3)o2)c1 +485844,COc1cc(NC(=S)NC(=O)c2ccccc2C)c(-c2ccc(C(=O)O)o2)cc1,411.10092,[M+H]+,20.0,val,COc1ccc(-c2ccc(C(=O)O)o2)c(NC(=S)NC(=O)c2ccccc2C)c1 +485845,COc1cc(NC(=S)NC(=O)c2ccccc2C)c(-c2ccc(C(=O)O)o2)cc1,411.10092,[M+H]+,20.0,val,COc1ccc(-c2ccc(C(=O)O)o2)c(NC(=S)NC(=O)c2ccccc2C)c1 +485846,COc1cc(NC(=S)NC(=O)c2ccccc2C)c(-c2ccc(C(=O)O)o2)cc1,411.10092,[M+H]+,60.0,val,COc1ccc(-c2ccc(C(=O)O)o2)c(NC(=S)NC(=O)c2ccccc2C)c1 +485847,COc1cc(NC(=S)NC(=O)c2ccccc2C)c(-c2ccc(C(=O)O)o2)cc1,411.10092,[M+H]+,15.0,val,COc1ccc(-c2ccc(C(=O)O)o2)c(NC(=S)NC(=O)c2ccccc2C)c1 +485848,COc1cc(NC(=S)NC(=O)c2ccccc2C)c(-c2ccc(C(=O)O)o2)cc1,411.10092,[M+H]+,20.0,val,COc1ccc(-c2ccc(C(=O)O)o2)c(NC(=S)NC(=O)c2ccccc2C)c1 +485849,COCCOC(=O)C1=C(N)Oc2c(c(=O)sc3ccccc23)C1c1cnccc1,411.10092,[M+H]+,20.0,val,COCCOC(=O)C1=C(N)Oc2c(c(=O)sc3ccccc23)C1c1cccnc1 +485850,COCCOC(=O)C1=C(N)Oc2c(c(=O)sc3ccccc23)C1c1cnccc1,411.10092,[M+H]+,20.0,val,COCCOC(=O)C1=C(N)Oc2c(c(=O)sc3ccccc23)C1c1cccnc1 +485851,COCCOC(=O)C1=C(N)Oc2c(c(=O)sc3ccccc23)C1c1cnccc1,411.10092,[M+H]+,60.0,val,COCCOC(=O)C1=C(N)Oc2c(c(=O)sc3ccccc23)C1c1cccnc1 +485852,COCCOC(=O)C1=C(N)Oc2c(c(=O)sc3ccccc23)C1c1cnccc1,411.10092,[M+H]+,30.0,val,COCCOC(=O)C1=C(N)Oc2c(c(=O)sc3ccccc23)C1c1cccnc1 +485853,COCCOC(=O)C1=C(N)Oc2c(c(=O)sc3ccccc23)C1c1cnccc1,411.10092,[M+H]+,20.0,val,COCCOC(=O)C1=C(N)Oc2c(c(=O)sc3ccccc23)C1c1cccnc1 +485854,COCCOC(=O)C1=C(N)Oc2c(c(=O)sc3ccccc23)C1c1cnccc1,411.10092,[M+H]+,60.0,val,COCCOC(=O)C1=C(N)Oc2c(c(=O)sc3ccccc23)C1c1cccnc1 +485855,COCCOC(=O)C1=C(N)Oc2c(c(=O)sc3ccccc23)C1c1cnccc1,411.10092,[M+H]+,30.0,val,COCCOC(=O)C1=C(N)Oc2c(c(=O)sc3ccccc23)C1c1cccnc1 +485856,COCCOC(=O)C1=C(N)Oc2c(c(=O)sc3ccccc23)C1c1cnccc1,411.10092,[M+H]+,20.0,val,COCCOC(=O)C1=C(N)Oc2c(c(=O)sc3ccccc23)C1c1cccnc1 +485857,CNc1nc(C)c(-c2nc3ccccc3c(=O)n2-c2ccc(C(C)=O)cc2)s1,389.10777,[M-H]-,20.0,val,CNc1nc(C)c(-c2nc3ccccc3c(=O)n2-c2ccc(C(C)=O)cc2)s1 +485858,CNc1nc(C)c(-c2nc3ccccc3c(=O)n2-c2ccc(C(C)=O)cc2)s1,389.10777,[M-H]-,20.0,val,CNc1nc(C)c(-c2nc3ccccc3c(=O)n2-c2ccc(C(C)=O)cc2)s1 +485859,CNc1nc(C)c(-c2nc3ccccc3c(=O)n2-c2ccc(C(C)=O)cc2)s1,389.10777,[M-H]-,60.0,val,CNc1nc(C)c(-c2nc3ccccc3c(=O)n2-c2ccc(C(C)=O)cc2)s1 +485860,CNc1nc(C)c(-c2nc3ccccc3c(=O)n2-c2ccc(C(C)=O)cc2)s1,389.10777,[M-H]-,30.0,val,CNc1nc(C)c(-c2nc3ccccc3c(=O)n2-c2ccc(C(C)=O)cc2)s1 +485861,CNc1nc(C)c(-c2nc3ccccc3c(=O)n2-c2ccc(C(C)=O)cc2)s1,389.10777,[M-H]-,20.0,val,CNc1nc(C)c(-c2nc3ccccc3c(=O)n2-c2ccc(C(C)=O)cc2)s1 +485862,CNc1nc(C)c(-c2nc3ccccc3c(=O)n2-c2ccc(C(C)=O)cc2)s1,389.10777,[M-H]-,60.0,val,CNc1nc(C)c(-c2nc3ccccc3c(=O)n2-c2ccc(C(C)=O)cc2)s1 +485863,CNc1nc(C)c(-c2nc3ccccc3c(=O)n2-c2ccc(C(C)=O)cc2)s1,389.10777,[M-H]-,30.0,val,CNc1nc(C)c(-c2nc3ccccc3c(=O)n2-c2ccc(C(C)=O)cc2)s1 +485864,CNc1nc(C)c(-c2nc3ccccc3c(=O)n2-c2ccc(C(C)=O)cc2)s1,389.10777,[M-H]-,20.0,val,CNc1nc(C)c(-c2nc3ccccc3c(=O)n2-c2ccc(C(C)=O)cc2)s1 +485865,CNc1nc(C)c(-c2nc3ccccc3c(=O)n2-c2ccc(C(C)=O)cc2)s1,391.12232,[M+H]+,20.0,val,CNc1nc(C)c(-c2nc3ccccc3c(=O)n2-c2ccc(C(C)=O)cc2)s1 +485866,CNc1nc(C)c(-c2nc3ccccc3c(=O)n2-c2ccc(C(C)=O)cc2)s1,391.12232,[M+H]+,20.0,val,CNc1nc(C)c(-c2nc3ccccc3c(=O)n2-c2ccc(C(C)=O)cc2)s1 +485867,CNc1nc(C)c(-c2nc3ccccc3c(=O)n2-c2ccc(C(C)=O)cc2)s1,391.12232,[M+H]+,60.0,val,CNc1nc(C)c(-c2nc3ccccc3c(=O)n2-c2ccc(C(C)=O)cc2)s1 +485868,CNc1nc(C)c(-c2nc3ccccc3c(=O)n2-c2ccc(C(C)=O)cc2)s1,391.12232,[M+H]+,20.0,val,CNc1nc(C)c(-c2nc3ccccc3c(=O)n2-c2ccc(C(C)=O)cc2)s1 +485869,CNc1nc(C)c(-c2nc3ccccc3c(=O)n2-c2ccc(C(C)=O)cc2)s1,391.12232,[M+H]+,45.0,val,CNc1nc(C)c(-c2nc3ccccc3c(=O)n2-c2ccc(C(C)=O)cc2)s1 +485870,CNc1nc(C)c(-c2nc3ccccc3c(=O)n2-c2ccc(C(C)=O)cc2)s1,391.12232,[M+H]+,60.0,val,CNc1nc(C)c(-c2nc3ccccc3c(=O)n2-c2ccc(C(C)=O)cc2)s1 +485871,CNc1nc(C)c(-c2nc3ccccc3c(=O)n2-c2ccc(C(C)=O)cc2)s1,391.12232,[M+H]+,20.0,val,CNc1nc(C)c(-c2nc3ccccc3c(=O)n2-c2ccc(C(C)=O)cc2)s1 +485872,O=C(c1ccco1)N1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1,391.12232,[M+H]+,20.0,val,O=C(c1ccco1)N1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1 +485873,O=C(c1ccco1)N1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1,391.12232,[M+H]+,20.0,val,O=C(c1ccco1)N1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1 +485874,O=C(c1ccco1)N1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1,391.12232,[M+H]+,45.0,val,O=C(c1ccco1)N1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1 +485875,O=C(c1ccco1)N1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1,391.12232,[M+H]+,60.0,val,O=C(c1ccco1)N1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1 +485876,O=C(c1ccco1)N1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1,391.12232,[M+H]+,20.0,val,O=C(c1ccco1)N1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1 +485877,O=S(=O)(Nc1ccc(OCc2ccncc2)cc1)c1cn(-c2ccccc2)nc1,405.10269,[M-H]-,20.0,val,O=S(=O)(Nc1ccc(OCc2ccncc2)cc1)c1cnn(-c2ccccc2)c1 +485878,O=S(=O)(Nc1ccc(OCc2ccncc2)cc1)c1cn(-c2ccccc2)nc1,405.10269,[M-H]-,20.0,val,O=S(=O)(Nc1ccc(OCc2ccncc2)cc1)c1cnn(-c2ccccc2)c1 +485879,O=S(=O)(Nc1ccc(OCc2ccncc2)cc1)c1cn(-c2ccccc2)nc1,405.10269,[M-H]-,60.0,val,O=S(=O)(Nc1ccc(OCc2ccncc2)cc1)c1cnn(-c2ccccc2)c1 +485880,O=S(=O)(Nc1ccc(OCc2ccncc2)cc1)c1cn(-c2ccccc2)nc1,405.10269,[M-H]-,15.0,val,O=S(=O)(Nc1ccc(OCc2ccncc2)cc1)c1cnn(-c2ccccc2)c1 +485881,O=S(=O)(Nc1ccc(OCc2ccncc2)cc1)c1cn(-c2ccccc2)nc1,405.10269,[M-H]-,20.0,val,O=S(=O)(Nc1ccc(OCc2ccncc2)cc1)c1cnn(-c2ccccc2)c1 +485882,O=S(=O)(Nc1ccc(OCc2ccncc2)cc1)c1cn(-c2ccccc2)nc1,405.10269,[M-H]-,60.0,val,O=S(=O)(Nc1ccc(OCc2ccncc2)cc1)c1cnn(-c2ccccc2)c1 +485883,O=S(=O)(Nc1ccc(OCc2ccncc2)cc1)c1cn(-c2ccccc2)nc1,405.10269,[M-H]-,15.0,val,O=S(=O)(Nc1ccc(OCc2ccncc2)cc1)c1cnn(-c2ccccc2)c1 +485884,O=S(=O)(Nc1ccc(OCc2ccncc2)cc1)c1cn(-c2ccccc2)nc1,405.10269,[M-H]-,20.0,val,O=S(=O)(Nc1ccc(OCc2ccncc2)cc1)c1cnn(-c2ccccc2)c1 +485885,O=S(=O)(Nc1ccc(OCc2ccncc2)cc1)c1cn(-c2ccccc2)nc1,407.11724,[M+H]+,20.0,val,O=S(=O)(Nc1ccc(OCc2ccncc2)cc1)c1cnn(-c2ccccc2)c1 +485886,O=S(=O)(Nc1ccc(OCc2ccncc2)cc1)c1cn(-c2ccccc2)nc1,407.11724,[M+H]+,20.0,val,O=S(=O)(Nc1ccc(OCc2ccncc2)cc1)c1cnn(-c2ccccc2)c1 +485887,O=S(=O)(Nc1ccc(OCc2ccncc2)cc1)c1cn(-c2ccccc2)nc1,407.11724,[M+H]+,30.0,val,O=S(=O)(Nc1ccc(OCc2ccncc2)cc1)c1cnn(-c2ccccc2)c1 +485888,O=S(=O)(Nc1ccc(OCc2ccncc2)cc1)c1cn(-c2ccccc2)nc1,407.11724,[M+H]+,60.0,val,O=S(=O)(Nc1ccc(OCc2ccncc2)cc1)c1cnn(-c2ccccc2)c1 +485889,O=S(=O)(Nc1ccc(OCc2ccncc2)cc1)c1cn(-c2ccccc2)nc1,407.11724,[M+H]+,15.0,val,O=S(=O)(Nc1ccc(OCc2ccncc2)cc1)c1cnn(-c2ccccc2)c1 +485890,O=S(=O)(Nc1ccc(OCc2ccncc2)cc1)c1cn(-c2ccccc2)nc1,407.11724,[M+H]+,20.0,val,O=S(=O)(Nc1ccc(OCc2ccncc2)cc1)c1cnn(-c2ccccc2)c1 +485891,O=S(=O)(Nc1ccc(OCc2ccncc2)cc1)c1cn(-c2ccccc2)nc1,407.11724,[M+H]+,60.0,val,O=S(=O)(Nc1ccc(OCc2ccncc2)cc1)c1cnn(-c2ccccc2)c1 +485892,O=S(=O)(Nc1ccc(OCc2ccncc2)cc1)c1cn(-c2ccccc2)nc1,407.11724,[M+H]+,20.0,val,O=S(=O)(Nc1ccc(OCc2ccncc2)cc1)c1cnn(-c2ccccc2)c1 +485893,Cc1nc(-c2ccccc2)sc1C(=O)NCCn1nc(-c2ccco2)ccc1=O,407.11724,[M+H]+,20.0,val,Cc1nc(-c2ccccc2)sc1C(=O)NCCn1nc(-c2ccco2)ccc1=O +485894,Cc1nc(-c2ccccc2)sc1C(=O)NCCn1nc(-c2ccco2)ccc1=O,407.11724,[M+H]+,20.0,val,Cc1nc(-c2ccccc2)sc1C(=O)NCCn1nc(-c2ccco2)ccc1=O +485895,Cc1nc(-c2ccccc2)sc1C(=O)NCCn1nc(-c2ccco2)ccc1=O,407.11724,[M+H]+,60.0,val,Cc1nc(-c2ccccc2)sc1C(=O)NCCn1nc(-c2ccco2)ccc1=O +485896,Cc1nc(-c2ccccc2)sc1C(=O)NCCn1nc(-c2ccco2)ccc1=O,407.11724,[M+H]+,30.0,val,Cc1nc(-c2ccccc2)sc1C(=O)NCCn1nc(-c2ccco2)ccc1=O +485897,Cc1nc(-c2ccccc2)sc1C(=O)NCCn1nc(-c2ccco2)ccc1=O,407.11724,[M+H]+,20.0,val,Cc1nc(-c2ccccc2)sc1C(=O)NCCn1nc(-c2ccco2)ccc1=O +485898,Cc1nc(-c2ccccc2)sc1C(=O)NCCn1nc(-c2ccco2)ccc1=O,407.11724,[M+H]+,30.0,val,Cc1nc(-c2ccccc2)sc1C(=O)NCCn1nc(-c2ccco2)ccc1=O +485899,Cc1nc(-c2ccccc2)sc1C(=O)NCCn1nc(-c2ccco2)ccc1=O,407.11724,[M+H]+,60.0,val,Cc1nc(-c2ccccc2)sc1C(=O)NCCn1nc(-c2ccco2)ccc1=O +485900,Cc1nc(-c2ccccc2)sc1C(=O)NCCn1nc(-c2ccco2)ccc1=O,407.11724,[M+H]+,20.0,val,Cc1nc(-c2ccccc2)sc1C(=O)NCCn1nc(-c2ccco2)ccc1=O +485901,Cc1cc2nnc(SCC(=O)Nc3ccc4c(c3)OCCO4)n2c2ccccc12,407.11724,[M+H]+,20.0,val,Cc1cc2nnc(SCC(=O)Nc3ccc4c(c3)OCCO4)n2c2ccccc12 +485902,Cc1cc2nnc(SCC(=O)Nc3ccc4c(c3)OCCO4)n2c2ccccc12,407.11724,[M+H]+,20.0,val,Cc1cc2nnc(SCC(=O)Nc3ccc4c(c3)OCCO4)n2c2ccccc12 +485903,Cc1cc2nnc(SCC(=O)Nc3ccc4c(c3)OCCO4)n2c2ccccc12,407.11724,[M+H]+,60.0,val,Cc1cc2nnc(SCC(=O)Nc3ccc4c(c3)OCCO4)n2c2ccccc12 +485904,Cc1cc2nnc(SCC(=O)Nc3ccc4c(c3)OCCO4)n2c2ccccc12,407.11724,[M+H]+,30.0,val,Cc1cc2nnc(SCC(=O)Nc3ccc4c(c3)OCCO4)n2c2ccccc12 +485905,Cc1cc2nnc(SCC(=O)Nc3ccc4c(c3)OCCO4)n2c2ccccc12,407.11724,[M+H]+,20.0,val,Cc1cc2nnc(SCC(=O)Nc3ccc4c(c3)OCCO4)n2c2ccccc12 +485906,Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)COc3c(Cl)cc(Br)cc3)cc2)n1,581.96776,[M-H]-,15.0,val,Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)COc3ccc(Br)cc3Cl)cc2)n1 +485907,Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)COc3c(Cl)cc(Br)cc3)cc2)n1,581.96776,[M-H]-,15.0,val,Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)COc3ccc(Br)cc3Cl)cc2)n1 +485908,Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)COc3c(Cl)cc(Br)cc3)cc2)n1,581.96776,[M-H]-,20.0,val,Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)COc3ccc(Br)cc3Cl)cc2)n1 +485909,Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)COc3c(Cl)cc(Br)cc3)cc2)n1,581.96776,[M-H]-,60.0,val,Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)COc3ccc(Br)cc3Cl)cc2)n1 +485910,Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)COc3c(Cl)cc(Br)cc3)cc2)n1,581.96776,[M-H]-,15.0,val,Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)COc3ccc(Br)cc3Cl)cc2)n1 +485911,Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)COc3c(Cl)cc(Br)cc3)cc2)n1,583.98231,[M+H]+,20.0,val,Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)COc3ccc(Br)cc3Cl)cc2)n1 +485912,Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)COc3c(Cl)cc(Br)cc3)cc2)n1,583.98231,[M+H]+,20.0,val,Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)COc3ccc(Br)cc3Cl)cc2)n1 +485913,Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)COc3c(Cl)cc(Br)cc3)cc2)n1,583.98231,[M+H]+,60.0,val,Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)COc3ccc(Br)cc3Cl)cc2)n1 +485914,Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)COc3c(Cl)cc(Br)cc3)cc2)n1,583.98231,[M+H]+,30.0,val,Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)COc3ccc(Br)cc3Cl)cc2)n1 +485915,Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)COc3c(Cl)cc(Br)cc3)cc2)n1,583.98231,[M+H]+,20.0,val,Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)COc3ccc(Br)cc3Cl)cc2)n1 +485916,O=C(c1ccc(Br)cc1)N1CCN(c2ccc(-c3ccccc3)nn2)CC1,423.0815,[M+H]+,20.0,val,O=C(c1ccc(Br)cc1)N1CCN(c2ccc(-c3ccccc3)nn2)CC1 +485917,O=C(c1ccc(Br)cc1)N1CCN(c2ccc(-c3ccccc3)nn2)CC1,423.0815,[M+H]+,20.0,val,O=C(c1ccc(Br)cc1)N1CCN(c2ccc(-c3ccccc3)nn2)CC1 +485918,O=C(c1ccc(Br)cc1)N1CCN(c2ccc(-c3ccccc3)nn2)CC1,423.0815,[M+H]+,45.0,val,O=C(c1ccc(Br)cc1)N1CCN(c2ccc(-c3ccccc3)nn2)CC1 +485919,O=C(c1ccc(Br)cc1)N1CCN(c2ccc(-c3ccccc3)nn2)CC1,423.0815,[M+H]+,60.0,val,O=C(c1ccc(Br)cc1)N1CCN(c2ccc(-c3ccccc3)nn2)CC1 +485920,O=C(c1ccc(Br)cc1)N1CCN(c2ccc(-c3ccccc3)nn2)CC1,423.0815,[M+H]+,20.0,val,O=C(c1ccc(Br)cc1)N1CCN(c2ccc(-c3ccccc3)nn2)CC1 +485921,O=C(c1ccc(Br)cc1)N1CCN(c2ccc(-c3ccccc3)nn2)CC1,423.0815,[M+H]+,45.0,val,O=C(c1ccc(Br)cc1)N1CCN(c2ccc(-c3ccccc3)nn2)CC1 +485922,O=C(c1ccc(Br)cc1)N1CCN(c2ccc(-c3ccccc3)nn2)CC1,423.0815,[M+H]+,60.0,val,O=C(c1ccc(Br)cc1)N1CCN(c2ccc(-c3ccccc3)nn2)CC1 +485923,O=C(c1ccc(Br)cc1)N1CCN(c2ccc(-c3ccccc3)nn2)CC1,423.0815,[M+H]+,20.0,val,O=C(c1ccc(Br)cc1)N1CCN(c2ccc(-c3ccccc3)nn2)CC1 +485924,C[C@@H](Oc1cc2c(cc1)[nH]nc2/C=C/c1cn(CCO)nc1)c1c(Cl)cncc1Cl,442.0843,[M-H]-,20.0,val,C[C@@H](Oc1ccc2[nH]nc(/C=C/c3cnn(CCO)c3)c2c1)c1c(Cl)cncc1Cl +485925,C[C@@H](Oc1cc2c(cc1)[nH]nc2/C=C/c1cn(CCO)nc1)c1c(Cl)cncc1Cl,442.0843,[M-H]-,20.0,val,C[C@@H](Oc1ccc2[nH]nc(/C=C/c3cnn(CCO)c3)c2c1)c1c(Cl)cncc1Cl +485926,C[C@@H](Oc1cc2c(cc1)[nH]nc2/C=C/c1cn(CCO)nc1)c1c(Cl)cncc1Cl,442.0843,[M-H]-,60.0,val,C[C@@H](Oc1ccc2[nH]nc(/C=C/c3cnn(CCO)c3)c2c1)c1c(Cl)cncc1Cl +485927,C[C@@H](Oc1cc2c(cc1)[nH]nc2/C=C/c1cn(CCO)nc1)c1c(Cl)cncc1Cl,442.0843,[M-H]-,15.0,val,C[C@@H](Oc1ccc2[nH]nc(/C=C/c3cnn(CCO)c3)c2c1)c1c(Cl)cncc1Cl +485928,C[C@@H](Oc1cc2c(cc1)[nH]nc2/C=C/c1cn(CCO)nc1)c1c(Cl)cncc1Cl,442.0843,[M-H]-,20.0,val,C[C@@H](Oc1ccc2[nH]nc(/C=C/c3cnn(CCO)c3)c2c1)c1c(Cl)cncc1Cl +485929,C[C@@H](Oc1cc2c(cc1)[nH]nc2/C=C/c1cn(CCO)nc1)c1c(Cl)cncc1Cl,444.09886,[M+H]+,45.0,val,C[C@@H](Oc1ccc2[nH]nc(/C=C/c3cnn(CCO)c3)c2c1)c1c(Cl)cncc1Cl +485930,C[C@@H](Oc1cc2c(cc1)[nH]nc2/C=C/c1cn(CCO)nc1)c1c(Cl)cncc1Cl,444.09886,[M+H]+,45.0,val,C[C@@H](Oc1ccc2[nH]nc(/C=C/c3cnn(CCO)c3)c2c1)c1c(Cl)cncc1Cl +485931,C[C@@H](Oc1cc2c(cc1)[nH]nc2/C=C/c1cn(CCO)nc1)c1c(Cl)cncc1Cl,444.09886,[M+H]+,20.0,val,C[C@@H](Oc1ccc2[nH]nc(/C=C/c3cnn(CCO)c3)c2c1)c1c(Cl)cncc1Cl +485932,C[C@@H](Oc1cc2c(cc1)[nH]nc2/C=C/c1cn(CCO)nc1)c1c(Cl)cncc1Cl,444.09886,[M+H]+,60.0,val,C[C@@H](Oc1ccc2[nH]nc(/C=C/c3cnn(CCO)c3)c2c1)c1c(Cl)cncc1Cl +485933,C[C@@H](Oc1cc2c(cc1)[nH]nc2/C=C/c1cn(CCO)nc1)c1c(Cl)cncc1Cl,444.09886,[M+H]+,45.0,val,C[C@@H](Oc1ccc2[nH]nc(/C=C/c3cnn(CCO)c3)c2c1)c1c(Cl)cncc1Cl +485934,Cc1nc(C(NC(=O)C2CC2c2ccc(C(F)(F)F)cc2)c2ccccc2)n[nH]1,399.14382,[M-H]-,20.0,val,Cc1nc(C(NC(=O)C2CC2c2ccc(C(F)(F)F)cc2)c2ccccc2)n[nH]1 +485935,Cc1nc(C(NC(=O)C2CC2c2ccc(C(F)(F)F)cc2)c2ccccc2)n[nH]1,399.14382,[M-H]-,20.0,val,Cc1nc(C(NC(=O)C2CC2c2ccc(C(F)(F)F)cc2)c2ccccc2)n[nH]1 +485936,Cc1nc(C(NC(=O)C2CC2c2ccc(C(F)(F)F)cc2)c2ccccc2)n[nH]1,399.14382,[M-H]-,60.0,val,Cc1nc(C(NC(=O)C2CC2c2ccc(C(F)(F)F)cc2)c2ccccc2)n[nH]1 +485937,Cc1nc(C(NC(=O)C2CC2c2ccc(C(F)(F)F)cc2)c2ccccc2)n[nH]1,399.14382,[M-H]-,30.0,val,Cc1nc(C(NC(=O)C2CC2c2ccc(C(F)(F)F)cc2)c2ccccc2)n[nH]1 +485938,Cc1nc(C(NC(=O)C2CC2c2ccc(C(F)(F)F)cc2)c2ccccc2)n[nH]1,399.14382,[M-H]-,20.0,val,Cc1nc(C(NC(=O)C2CC2c2ccc(C(F)(F)F)cc2)c2ccccc2)n[nH]1 +485939,Cc1nc(C(NC(=O)C2CC2c2ccc(C(F)(F)F)cc2)c2ccccc2)n[nH]1,399.14382,[M-H]-,60.0,val,Cc1nc(C(NC(=O)C2CC2c2ccc(C(F)(F)F)cc2)c2ccccc2)n[nH]1 +485940,Cc1nc(C(NC(=O)C2CC2c2ccc(C(F)(F)F)cc2)c2ccccc2)n[nH]1,399.14382,[M-H]-,30.0,val,Cc1nc(C(NC(=O)C2CC2c2ccc(C(F)(F)F)cc2)c2ccccc2)n[nH]1 +485941,Cc1nc(C(NC(=O)C2CC2c2ccc(C(F)(F)F)cc2)c2ccccc2)n[nH]1,399.14382,[M-H]-,20.0,val,Cc1nc(C(NC(=O)C2CC2c2ccc(C(F)(F)F)cc2)c2ccccc2)n[nH]1 +485942,Cc1nc(C(NC(=O)C2CC2c2ccc(C(F)(F)F)cc2)c2ccccc2)n[nH]1,435.1205,[M+Cl]-,20.0,val,Cc1nc(C(NC(=O)C2CC2c2ccc(C(F)(F)F)cc2)c2ccccc2)n[nH]1 +485943,Cc1nc(C(NC(=O)C2CC2c2ccc(C(F)(F)F)cc2)c2ccccc2)n[nH]1,435.1205,[M+Cl]-,20.0,val,Cc1nc(C(NC(=O)C2CC2c2ccc(C(F)(F)F)cc2)c2ccccc2)n[nH]1 +485944,Cc1nc(C(NC(=O)C2CC2c2ccc(C(F)(F)F)cc2)c2ccccc2)n[nH]1,435.1205,[M+Cl]-,60.0,val,Cc1nc(C(NC(=O)C2CC2c2ccc(C(F)(F)F)cc2)c2ccccc2)n[nH]1 +485945,Cc1nc(C(NC(=O)C2CC2c2ccc(C(F)(F)F)cc2)c2ccccc2)n[nH]1,435.1205,[M+Cl]-,15.0,val,Cc1nc(C(NC(=O)C2CC2c2ccc(C(F)(F)F)cc2)c2ccccc2)n[nH]1 +485946,Cc1nc(C(NC(=O)C2CC2c2ccc(C(F)(F)F)cc2)c2ccccc2)n[nH]1,435.1205,[M+Cl]-,20.0,val,Cc1nc(C(NC(=O)C2CC2c2ccc(C(F)(F)F)cc2)c2ccccc2)n[nH]1 +485947,Cc1nc(C(NC(=O)C2CC2c2ccc(C(F)(F)F)cc2)c2ccccc2)n[nH]1,445.1493,[M+FA]-,20.0,val,Cc1nc(C(NC(=O)C2CC2c2ccc(C(F)(F)F)cc2)c2ccccc2)n[nH]1 +485948,Cc1nc(C(NC(=O)C2CC2c2ccc(C(F)(F)F)cc2)c2ccccc2)n[nH]1,445.1493,[M+FA]-,20.0,val,Cc1nc(C(NC(=O)C2CC2c2ccc(C(F)(F)F)cc2)c2ccccc2)n[nH]1 +485949,Cc1nc(C(NC(=O)C2CC2c2ccc(C(F)(F)F)cc2)c2ccccc2)n[nH]1,445.1493,[M+FA]-,60.0,val,Cc1nc(C(NC(=O)C2CC2c2ccc(C(F)(F)F)cc2)c2ccccc2)n[nH]1 +485950,Cc1nc(C(NC(=O)C2CC2c2ccc(C(F)(F)F)cc2)c2ccccc2)n[nH]1,445.1493,[M+FA]-,15.0,val,Cc1nc(C(NC(=O)C2CC2c2ccc(C(F)(F)F)cc2)c2ccccc2)n[nH]1 +485951,Cc1nc(C(NC(=O)C2CC2c2ccc(C(F)(F)F)cc2)c2ccccc2)n[nH]1,445.1493,[M+FA]-,20.0,val,Cc1nc(C(NC(=O)C2CC2c2ccc(C(F)(F)F)cc2)c2ccccc2)n[nH]1 +485952,Cc1nc(C(NC(=O)C2CC2c2ccc(C(F)(F)F)cc2)c2ccccc2)n[nH]1,401.15837,[M+H]+,20.0,val,Cc1nc(C(NC(=O)C2CC2c2ccc(C(F)(F)F)cc2)c2ccccc2)n[nH]1 +485953,Cc1nc(C(NC(=O)C2CC2c2ccc(C(F)(F)F)cc2)c2ccccc2)n[nH]1,401.15837,[M+H]+,20.0,val,Cc1nc(C(NC(=O)C2CC2c2ccc(C(F)(F)F)cc2)c2ccccc2)n[nH]1 +485954,Cc1nc(C(NC(=O)C2CC2c2ccc(C(F)(F)F)cc2)c2ccccc2)n[nH]1,401.15837,[M+H]+,60.0,val,Cc1nc(C(NC(=O)C2CC2c2ccc(C(F)(F)F)cc2)c2ccccc2)n[nH]1 +485955,Cc1nc(C(NC(=O)C2CC2c2ccc(C(F)(F)F)cc2)c2ccccc2)n[nH]1,401.15837,[M+H]+,30.0,val,Cc1nc(C(NC(=O)C2CC2c2ccc(C(F)(F)F)cc2)c2ccccc2)n[nH]1 +485956,Cc1nc(C(NC(=O)C2CC2c2ccc(C(F)(F)F)cc2)c2ccccc2)n[nH]1,401.15837,[M+H]+,20.0,val,Cc1nc(C(NC(=O)C2CC2c2ccc(C(F)(F)F)cc2)c2ccccc2)n[nH]1 +485957,Cc1nc(C(NC(=O)C2CC2c2ccc(C(F)(F)F)cc2)c2ccccc2)n[nH]1,401.15837,[M+H]+,60.0,val,Cc1nc(C(NC(=O)C2CC2c2ccc(C(F)(F)F)cc2)c2ccccc2)n[nH]1 +485958,Cc1nc(C(NC(=O)C2CC2c2ccc(C(F)(F)F)cc2)c2ccccc2)n[nH]1,401.15837,[M+H]+,30.0,val,Cc1nc(C(NC(=O)C2CC2c2ccc(C(F)(F)F)cc2)c2ccccc2)n[nH]1 +485959,Cc1nc(C(NC(=O)C2CC2c2ccc(C(F)(F)F)cc2)c2ccccc2)n[nH]1,401.15837,[M+H]+,20.0,val,Cc1nc(C(NC(=O)C2CC2c2ccc(C(F)(F)F)cc2)c2ccccc2)n[nH]1 +485960,O=C(NC1(c2nc(-c3ccncc3)no2)CCCCC1)c1ccc(C(F)(F)F)cc1,415.13873,[M-H]-,20.0,val,O=C(NC1(c2nc(-c3ccncc3)no2)CCCCC1)c1ccc(C(F)(F)F)cc1 +485961,O=C(NC1(c2nc(-c3ccncc3)no2)CCCCC1)c1ccc(C(F)(F)F)cc1,415.13873,[M-H]-,20.0,val,O=C(NC1(c2nc(-c3ccncc3)no2)CCCCC1)c1ccc(C(F)(F)F)cc1 +485962,O=C(NC1(c2nc(-c3ccncc3)no2)CCCCC1)c1ccc(C(F)(F)F)cc1,415.13873,[M-H]-,60.0,val,O=C(NC1(c2nc(-c3ccncc3)no2)CCCCC1)c1ccc(C(F)(F)F)cc1 +485963,O=C(NC1(c2nc(-c3ccncc3)no2)CCCCC1)c1ccc(C(F)(F)F)cc1,415.13873,[M-H]-,30.0,val,O=C(NC1(c2nc(-c3ccncc3)no2)CCCCC1)c1ccc(C(F)(F)F)cc1 +485964,O=C(NC1(c2nc(-c3ccncc3)no2)CCCCC1)c1ccc(C(F)(F)F)cc1,415.13873,[M-H]-,20.0,val,O=C(NC1(c2nc(-c3ccncc3)no2)CCCCC1)c1ccc(C(F)(F)F)cc1 +485965,O=C(NC1(c2nc(-c3ccncc3)no2)CCCCC1)c1ccc(C(F)(F)F)cc1,415.13873,[M-H]-,20.0,val,O=C(NC1(c2nc(-c3ccncc3)no2)CCCCC1)c1ccc(C(F)(F)F)cc1 +485966,O=C(NC1(c2nc(-c3ccncc3)no2)CCCCC1)c1ccc(C(F)(F)F)cc1,415.13873,[M-H]-,30.0,val,O=C(NC1(c2nc(-c3ccncc3)no2)CCCCC1)c1ccc(C(F)(F)F)cc1 +485967,O=C(NC1(c2nc(-c3ccncc3)no2)CCCCC1)c1ccc(C(F)(F)F)cc1,415.13873,[M-H]-,60.0,val,O=C(NC1(c2nc(-c3ccncc3)no2)CCCCC1)c1ccc(C(F)(F)F)cc1 +485968,O=C(NC1(c2nc(-c3ccncc3)no2)CCCCC1)c1ccc(C(F)(F)F)cc1,451.11541,[M+Cl]-,20.0,val,O=C(NC1(c2nc(-c3ccncc3)no2)CCCCC1)c1ccc(C(F)(F)F)cc1 +485969,O=C(NC1(c2nc(-c3ccncc3)no2)CCCCC1)c1ccc(C(F)(F)F)cc1,451.11541,[M+Cl]-,20.0,val,O=C(NC1(c2nc(-c3ccncc3)no2)CCCCC1)c1ccc(C(F)(F)F)cc1 +485970,O=C(NC1(c2nc(-c3ccncc3)no2)CCCCC1)c1ccc(C(F)(F)F)cc1,451.11541,[M+Cl]-,15.0,val,O=C(NC1(c2nc(-c3ccncc3)no2)CCCCC1)c1ccc(C(F)(F)F)cc1 +485971,O=C(NC1(c2nc(-c3ccncc3)no2)CCCCC1)c1ccc(C(F)(F)F)cc1,451.11541,[M+Cl]-,15.0,val,O=C(NC1(c2nc(-c3ccncc3)no2)CCCCC1)c1ccc(C(F)(F)F)cc1 +485972,O=C(NC1(c2nc(-c3ccncc3)no2)CCCCC1)c1ccc(C(F)(F)F)cc1,461.14421,[M+FA]-,20.0,val,O=C(NC1(c2nc(-c3ccncc3)no2)CCCCC1)c1ccc(C(F)(F)F)cc1 +485973,O=C(NC1(c2nc(-c3ccncc3)no2)CCCCC1)c1ccc(C(F)(F)F)cc1,461.14421,[M+FA]-,20.0,val,O=C(NC1(c2nc(-c3ccncc3)no2)CCCCC1)c1ccc(C(F)(F)F)cc1 +485974,O=C(NC1(c2nc(-c3ccncc3)no2)CCCCC1)c1ccc(C(F)(F)F)cc1,461.14421,[M+FA]-,60.0,val,O=C(NC1(c2nc(-c3ccncc3)no2)CCCCC1)c1ccc(C(F)(F)F)cc1 +485975,O=C(NC1(c2nc(-c3ccncc3)no2)CCCCC1)c1ccc(C(F)(F)F)cc1,461.14421,[M+FA]-,15.0,val,O=C(NC1(c2nc(-c3ccncc3)no2)CCCCC1)c1ccc(C(F)(F)F)cc1 +485976,O=C(NC1(c2nc(-c3ccncc3)no2)CCCCC1)c1ccc(C(F)(F)F)cc1,461.14421,[M+FA]-,20.0,val,O=C(NC1(c2nc(-c3ccncc3)no2)CCCCC1)c1ccc(C(F)(F)F)cc1 +485977,COc1ccc(C(=O)N2CCCn3nc(-c4ccc(C(F)(F)F)cc4)cc3C2)cn1,417.15329,[M+H]+,45.0,val,COc1ccc(C(=O)N2CCCn3nc(-c4ccc(C(F)(F)F)cc4)cc3C2)cn1 +485978,COc1ccc(C(=O)N2CCCn3nc(-c4ccc(C(F)(F)F)cc4)cc3C2)cn1,417.15329,[M+H]+,45.0,val,COc1ccc(C(=O)N2CCCn3nc(-c4ccc(C(F)(F)F)cc4)cc3C2)cn1 +485979,COc1ccc(C(=O)N2CCCn3nc(-c4ccc(C(F)(F)F)cc4)cc3C2)cn1,417.15329,[M+H]+,45.0,val,COc1ccc(C(=O)N2CCCn3nc(-c4ccc(C(F)(F)F)cc4)cc3C2)cn1 +485980,COc1ccc(C(=O)N2CCCn3nc(-c4ccc(C(F)(F)F)cc4)cc3C2)cn1,417.15329,[M+H]+,20.0,val,COc1ccc(C(=O)N2CCCn3nc(-c4ccc(C(F)(F)F)cc4)cc3C2)cn1 +485981,COc1ccc(C(=O)N2CCCn3nc(-c4ccc(C(F)(F)F)cc4)cc3C2)cn1,417.15329,[M+H]+,60.0,val,COc1ccc(C(=O)N2CCCn3nc(-c4ccc(C(F)(F)F)cc4)cc3C2)cn1 +485982,COc1ccc(C(=O)N2CCCn3nc(-c4ccc(C(F)(F)F)cc4)cc3C2)cn1,417.15329,[M+H]+,60.0,val,COc1ccc(C(=O)N2CCCn3nc(-c4ccc(C(F)(F)F)cc4)cc3C2)cn1 +485983,COc1ccc(C(=O)N2CCCn3nc(-c4ccc(C(F)(F)F)cc4)cc3C2)cn1,417.15329,[M+H]+,45.0,val,COc1ccc(C(=O)N2CCCn3nc(-c4ccc(C(F)(F)F)cc4)cc3C2)cn1 +485984,COc1ccc(C(=O)N2CCCn3nc(-c4ccc(C(F)(F)F)cc4)cc3C2)cn1,417.15329,[M+H]+,20.0,val,COc1ccc(C(=O)N2CCCn3nc(-c4ccc(C(F)(F)F)cc4)cc3C2)cn1 +485985,O=C(NC1(c2nc(-c3ccncc3)no2)CCCCC1)c1ccc(C(F)(F)F)cc1,417.15329,[M+H]+,20.0,val,O=C(NC1(c2nc(-c3ccncc3)no2)CCCCC1)c1ccc(C(F)(F)F)cc1 +485986,O=C(NC1(c2nc(-c3ccncc3)no2)CCCCC1)c1ccc(C(F)(F)F)cc1,417.15329,[M+H]+,20.0,val,O=C(NC1(c2nc(-c3ccncc3)no2)CCCCC1)c1ccc(C(F)(F)F)cc1 +485987,O=C(NC1(c2nc(-c3ccncc3)no2)CCCCC1)c1ccc(C(F)(F)F)cc1,417.15329,[M+H]+,60.0,val,O=C(NC1(c2nc(-c3ccncc3)no2)CCCCC1)c1ccc(C(F)(F)F)cc1 +485988,O=C(NC1(c2nc(-c3ccncc3)no2)CCCCC1)c1ccc(C(F)(F)F)cc1,417.15329,[M+H]+,20.0,val,O=C(NC1(c2nc(-c3ccncc3)no2)CCCCC1)c1ccc(C(F)(F)F)cc1 +485989,O=C(NC1(c2nc(-c3ccncc3)no2)CCCCC1)c1ccc(C(F)(F)F)cc1,417.15329,[M+H]+,60.0,val,O=C(NC1(c2nc(-c3ccncc3)no2)CCCCC1)c1ccc(C(F)(F)F)cc1 +485990,COc1ccc2nccc(C(=O)N3CCN(c4ccc(C(F)(F)F)cn4)CC3)c2c1,417.15329,[M+H]+,20.0,val,COc1ccc2nccc(C(=O)N3CCN(c4ccc(C(F)(F)F)cn4)CC3)c2c1 +485991,COc1ccc2nccc(C(=O)N3CCN(c4ccc(C(F)(F)F)cn4)CC3)c2c1,417.15329,[M+H]+,20.0,val,COc1ccc2nccc(C(=O)N3CCN(c4ccc(C(F)(F)F)cn4)CC3)c2c1 +485992,COc1ccc2nccc(C(=O)N3CCN(c4ccc(C(F)(F)F)cn4)CC3)c2c1,417.15329,[M+H]+,45.0,val,COc1ccc2nccc(C(=O)N3CCN(c4ccc(C(F)(F)F)cn4)CC3)c2c1 +485993,COc1ccc2nccc(C(=O)N3CCN(c4ccc(C(F)(F)F)cn4)CC3)c2c1,417.15329,[M+H]+,60.0,val,COc1ccc2nccc(C(=O)N3CCN(c4ccc(C(F)(F)F)cn4)CC3)c2c1 +485994,COc1ccc2nccc(C(=O)N3CCN(c4ccc(C(F)(F)F)cn4)CC3)c2c1,417.15329,[M+H]+,20.0,val,COc1ccc2nccc(C(=O)N3CCN(c4ccc(C(F)(F)F)cn4)CC3)c2c1 +485995,COc1ccc2nccc(C(=O)N3CCN(c4ccc(C(F)(F)F)cn4)CC3)c2c1,417.15329,[M+H]+,60.0,val,COc1ccc2nccc(C(=O)N3CCN(c4ccc(C(F)(F)F)cn4)CC3)c2c1 +485996,COc1ccc2nccc(C(=O)N3CCN(c4ccc(C(F)(F)F)cn4)CC3)c2c1,417.15329,[M+H]+,20.0,val,COc1ccc2nccc(C(=O)N3CCN(c4ccc(C(F)(F)F)cn4)CC3)c2c1 +485997,O=C(Cn1c(=O)oc2ccccc21)N1CC2CN(c3ccc(C(F)(F)F)cn3)CC2C1,433.1482,[M+H]+,45.0,val,O=C(Cn1c(=O)oc2ccccc21)N1CC2CN(c3ccc(C(F)(F)F)cn3)CC2C1 +485998,O=C(Cn1c(=O)oc2ccccc21)N1CC2CN(c3ccc(C(F)(F)F)cn3)CC2C1,433.1482,[M+H]+,45.0,val,O=C(Cn1c(=O)oc2ccccc21)N1CC2CN(c3ccc(C(F)(F)F)cn3)CC2C1 +485999,O=C(Cn1c(=O)oc2ccccc21)N1CC2CN(c3ccc(C(F)(F)F)cn3)CC2C1,433.1482,[M+H]+,45.0,val,O=C(Cn1c(=O)oc2ccccc21)N1CC2CN(c3ccc(C(F)(F)F)cn3)CC2C1 +486000,O=C(Cn1c(=O)oc2ccccc21)N1CC2CN(c3ccc(C(F)(F)F)cn3)CC2C1,433.1482,[M+H]+,60.0,val,O=C(Cn1c(=O)oc2ccccc21)N1CC2CN(c3ccc(C(F)(F)F)cn3)CC2C1 +486001,O=C(Cn1c(=O)oc2ccccc21)N1CC2CN(c3ccc(C(F)(F)F)cn3)CC2C1,433.1482,[M+H]+,20.0,val,O=C(Cn1c(=O)oc2ccccc21)N1CC2CN(c3ccc(C(F)(F)F)cn3)CC2C1 +486002,Cn1cc(-c2cc(C(F)(F)F)c(F)cc2)nc1C1CCN(c2c3cn[nH]c3ncn2)CC1,446.17108,[M+H]+,20.0,val,Cn1cc(-c2ccc(F)c(C(F)(F)F)c2)nc1C1CCN(c2ncnc3[nH]ncc23)CC1 +486003,Cn1cc(-c2cc(C(F)(F)F)c(F)cc2)nc1C1CCN(c2c3cn[nH]c3ncn2)CC1,446.17108,[M+H]+,20.0,val,Cn1cc(-c2ccc(F)c(C(F)(F)F)c2)nc1C1CCN(c2ncnc3[nH]ncc23)CC1 +486004,Cn1cc(-c2cc(C(F)(F)F)c(F)cc2)nc1C1CCN(c2c3cn[nH]c3ncn2)CC1,446.17108,[M+H]+,60.0,val,Cn1cc(-c2ccc(F)c(C(F)(F)F)c2)nc1C1CCN(c2ncnc3[nH]ncc23)CC1 +486005,Cn1cc(-c2cc(C(F)(F)F)c(F)cc2)nc1C1CCN(c2c3cn[nH]c3ncn2)CC1,446.17108,[M+H]+,20.0,val,Cn1cc(-c2ccc(F)c(C(F)(F)F)c2)nc1C1CCN(c2ncnc3[nH]ncc23)CC1 +486006,Cn1cc(-c2cc(C(F)(F)F)c(F)cc2)nc1C1CCN(c2c3cn[nH]c3ncn2)CC1,446.17108,[M+H]+,60.0,val,Cn1cc(-c2ccc(F)c(C(F)(F)F)c2)nc1C1CCN(c2ncnc3[nH]ncc23)CC1 +486007,Cc1ccc(S(=O)(=O)N/N=C/c2ccc(OCc3ccccc3F)cc2)cc1,397.10277,[M-H]-,20.0,val,Cc1ccc(S(=O)(=O)N/N=C/c2ccc(OCc3ccccc3F)cc2)cc1 +486008,Cc1ccc(S(=O)(=O)N/N=C/c2ccc(OCc3ccccc3F)cc2)cc1,397.10277,[M-H]-,20.0,val,Cc1ccc(S(=O)(=O)N/N=C/c2ccc(OCc3ccccc3F)cc2)cc1 +486009,Cc1ccc(S(=O)(=O)N/N=C/c2ccc(OCc3ccccc3F)cc2)cc1,397.10277,[M-H]-,60.0,val,Cc1ccc(S(=O)(=O)N/N=C/c2ccc(OCc3ccccc3F)cc2)cc1 +486010,Cc1ccc(S(=O)(=O)N/N=C/c2ccc(OCc3ccccc3F)cc2)cc1,397.10277,[M-H]-,15.0,val,Cc1ccc(S(=O)(=O)N/N=C/c2ccc(OCc3ccccc3F)cc2)cc1 +486011,Cc1ccc(S(=O)(=O)N/N=C/c2ccc(OCc3ccccc3F)cc2)cc1,399.11732,[M+H]+,20.0,val,Cc1ccc(S(=O)(=O)N/N=C/c2ccc(OCc3ccccc3F)cc2)cc1 +486012,Cc1ccc(S(=O)(=O)N/N=C/c2ccc(OCc3ccccc3F)cc2)cc1,399.11732,[M+H]+,20.0,val,Cc1ccc(S(=O)(=O)N/N=C/c2ccc(OCc3ccccc3F)cc2)cc1 +486013,Cc1ccc(S(=O)(=O)N/N=C/c2ccc(OCc3ccccc3F)cc2)cc1,399.11732,[M+H]+,60.0,val,Cc1ccc(S(=O)(=O)N/N=C/c2ccc(OCc3ccccc3F)cc2)cc1 +486014,Cc1ccc(S(=O)(=O)N/N=C/c2ccc(OCc3ccccc3F)cc2)cc1,399.11732,[M+H]+,30.0,val,Cc1ccc(S(=O)(=O)N/N=C/c2ccc(OCc3ccccc3F)cc2)cc1 +486015,Cc1ccc(S(=O)(=O)N/N=C/c2ccc(OCc3ccccc3F)cc2)cc1,399.11732,[M+H]+,20.0,val,Cc1ccc(S(=O)(=O)N/N=C/c2ccc(OCc3ccccc3F)cc2)cc1 +486016,Cc1ccc(S(=O)(=O)N/N=C/c2ccc(OCc3ccccc3F)cc2)cc1,399.11732,[M+H]+,60.0,val,Cc1ccc(S(=O)(=O)N/N=C/c2ccc(OCc3ccccc3F)cc2)cc1 +486017,Cc1ccc(S(=O)(=O)N/N=C/c2ccc(OCc3ccccc3F)cc2)cc1,399.11732,[M+H]+,30.0,val,Cc1ccc(S(=O)(=O)N/N=C/c2ccc(OCc3ccccc3F)cc2)cc1 +486018,Cc1ccc(S(=O)(=O)N/N=C/c2ccc(OCc3ccccc3F)cc2)cc1,399.11732,[M+H]+,20.0,val,Cc1ccc(S(=O)(=O)N/N=C/c2ccc(OCc3ccccc3F)cc2)cc1 +486019,COc1cccc(CNc2ccc(S(=O)(=O)Nc3nc4ccccc4s3)cc2)c1O,440.07442,[M-H]-,20.0,val,COc1cccc(CNc2ccc(S(=O)(=O)Nc3nc4ccccc4s3)cc2)c1O +486020,COc1cccc(CNc2ccc(S(=O)(=O)Nc3nc4ccccc4s3)cc2)c1O,440.07442,[M-H]-,20.0,val,COc1cccc(CNc2ccc(S(=O)(=O)Nc3nc4ccccc4s3)cc2)c1O +486021,COc1cccc(CNc2ccc(S(=O)(=O)Nc3nc4ccccc4s3)cc2)c1O,440.07442,[M-H]-,60.0,val,COc1cccc(CNc2ccc(S(=O)(=O)Nc3nc4ccccc4s3)cc2)c1O +486022,COc1cccc(CNc2ccc(S(=O)(=O)Nc3nc4ccccc4s3)cc2)c1O,440.07442,[M-H]-,30.0,val,COc1cccc(CNc2ccc(S(=O)(=O)Nc3nc4ccccc4s3)cc2)c1O +486023,COc1cccc(CNc2ccc(S(=O)(=O)Nc3nc4ccccc4s3)cc2)c1O,440.07442,[M-H]-,20.0,val,COc1cccc(CNc2ccc(S(=O)(=O)Nc3nc4ccccc4s3)cc2)c1O +486024,COc1cccc(CNc2ccc(S(=O)(=O)Nc3nc4ccccc4s3)cc2)c1O,440.07442,[M-H]-,60.0,val,COc1cccc(CNc2ccc(S(=O)(=O)Nc3nc4ccccc4s3)cc2)c1O +486025,COc1cccc(CNc2ccc(S(=O)(=O)Nc3nc4ccccc4s3)cc2)c1O,440.07442,[M-H]-,30.0,val,COc1cccc(CNc2ccc(S(=O)(=O)Nc3nc4ccccc4s3)cc2)c1O +486026,COc1cccc(CNc2ccc(S(=O)(=O)Nc3nc4ccccc4s3)cc2)c1O,440.07442,[M-H]-,20.0,val,COc1cccc(CNc2ccc(S(=O)(=O)Nc3nc4ccccc4s3)cc2)c1O +486027,COc1cccc(CNc2ccc(S(=O)(=O)Nc3nc4ccccc4s3)cc2)c1O,442.08897,[M+H]+,20.0,val,COc1cccc(CNc2ccc(S(=O)(=O)Nc3nc4ccccc4s3)cc2)c1O +486028,COc1cccc(CNc2ccc(S(=O)(=O)Nc3nc4ccccc4s3)cc2)c1O,442.08897,[M+H]+,20.0,val,COc1cccc(CNc2ccc(S(=O)(=O)Nc3nc4ccccc4s3)cc2)c1O +486029,COc1cccc(CNc2ccc(S(=O)(=O)Nc3nc4ccccc4s3)cc2)c1O,442.08897,[M+H]+,60.0,val,COc1cccc(CNc2ccc(S(=O)(=O)Nc3nc4ccccc4s3)cc2)c1O +486030,COc1cccc(CNc2ccc(S(=O)(=O)Nc3nc4ccccc4s3)cc2)c1O,442.08897,[M+H]+,15.0,val,COc1cccc(CNc2ccc(S(=O)(=O)Nc3nc4ccccc4s3)cc2)c1O +486031,COc1cccc(CNc2ccc(S(=O)(=O)Nc3nc4ccccc4s3)cc2)c1O,442.08897,[M+H]+,20.0,val,COc1cccc(CNc2ccc(S(=O)(=O)Nc3nc4ccccc4s3)cc2)c1O +486032,Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC3=NS(=O)(=O)c4ccccc43)cc2)c1,440.07442,[M-H]-,20.0,val,Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC3=NS(=O)(=O)c4ccccc43)cc2)c1 +486033,Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC3=NS(=O)(=O)c4ccccc43)cc2)c1,440.07442,[M-H]-,20.0,val,Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC3=NS(=O)(=O)c4ccccc43)cc2)c1 +486034,Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC3=NS(=O)(=O)c4ccccc43)cc2)c1,440.07442,[M-H]-,45.0,val,Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC3=NS(=O)(=O)c4ccccc43)cc2)c1 +486035,Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC3=NS(=O)(=O)c4ccccc43)cc2)c1,440.07442,[M-H]-,60.0,val,Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC3=NS(=O)(=O)c4ccccc43)cc2)c1 +486036,Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC3=NS(=O)(=O)c4ccccc43)cc2)c1,440.07442,[M-H]-,20.0,val,Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC3=NS(=O)(=O)c4ccccc43)cc2)c1 +486037,Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC3=NS(=O)(=O)c4ccccc43)cc2)c1,440.07442,[M-H]-,45.0,val,Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC3=NS(=O)(=O)c4ccccc43)cc2)c1 +486038,Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC3=NS(=O)(=O)c4ccccc43)cc2)c1,440.07442,[M-H]-,60.0,val,Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC3=NS(=O)(=O)c4ccccc43)cc2)c1 +486039,Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC3=NS(=O)(=O)c4ccccc43)cc2)c1,440.07442,[M-H]-,20.0,val,Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC3=NS(=O)(=O)c4ccccc43)cc2)c1 +486040,Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC3=NS(=O)(=O)c4ccccc43)cc2)c1,476.0511,[M+Cl]-,20.0,val,Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC3=NS(=O)(=O)c4ccccc43)cc2)c1 +486041,Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC3=NS(=O)(=O)c4ccccc43)cc2)c1,476.0511,[M+Cl]-,20.0,val,Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC3=NS(=O)(=O)c4ccccc43)cc2)c1 +486042,Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC3=NS(=O)(=O)c4ccccc43)cc2)c1,476.0511,[M+Cl]-,15.0,val,Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC3=NS(=O)(=O)c4ccccc43)cc2)c1 +486043,Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC3=NS(=O)(=O)c4ccccc43)cc2)c1,476.0511,[M+Cl]-,60.0,val,Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC3=NS(=O)(=O)c4ccccc43)cc2)c1 +486044,Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC3=NS(=O)(=O)c4ccccc43)cc2)c1,476.0511,[M+Cl]-,20.0,val,Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC3=NS(=O)(=O)c4ccccc43)cc2)c1 +486045,Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC3=NS(=O)(=O)c4ccccc43)cc2)c1,442.08897,[M+H]+,20.0,val,Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC3=NS(=O)(=O)c4ccccc43)cc2)c1 +486046,Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC3=NS(=O)(=O)c4ccccc43)cc2)c1,442.08897,[M+H]+,20.0,val,Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC3=NS(=O)(=O)c4ccccc43)cc2)c1 +486047,Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC3=NS(=O)(=O)c4ccccc43)cc2)c1,442.08897,[M+H]+,60.0,val,Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC3=NS(=O)(=O)c4ccccc43)cc2)c1 +486048,Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC3=NS(=O)(=O)c4ccccc43)cc2)c1,442.08897,[M+H]+,30.0,val,Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC3=NS(=O)(=O)c4ccccc43)cc2)c1 +486049,Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC3=NS(=O)(=O)c4ccccc43)cc2)c1,442.08897,[M+H]+,20.0,val,Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC3=NS(=O)(=O)c4ccccc43)cc2)c1 +486050,Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC3=NS(=O)(=O)c4ccccc43)cc2)c1,442.08897,[M+H]+,30.0,val,Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC3=NS(=O)(=O)c4ccccc43)cc2)c1 +486051,Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC3=NS(=O)(=O)c4ccccc43)cc2)c1,442.08897,[M+H]+,60.0,val,Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC3=NS(=O)(=O)c4ccccc43)cc2)c1 +486052,Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC3=NS(=O)(=O)c4ccccc43)cc2)c1,442.08897,[M+H]+,20.0,val,Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC3=NS(=O)(=O)c4ccccc43)cc2)c1 +486053,CCCc1c(C#N)c2nc3ccccc3n2c(NCc2cnccc2)c1,340.15677,[M-H]-,20.0,val,CCCc1cc(NCc2cccnc2)n2c(nc3ccccc32)c1C#N +486054,CCCc1c(C#N)c2nc3ccccc3n2c(NCc2cnccc2)c1,340.15677,[M-H]-,20.0,val,CCCc1cc(NCc2cccnc2)n2c(nc3ccccc32)c1C#N +486055,CCCc1c(C#N)c2nc3ccccc3n2c(NCc2cnccc2)c1,340.15677,[M-H]-,60.0,val,CCCc1cc(NCc2cccnc2)n2c(nc3ccccc32)c1C#N +486056,CCCc1c(C#N)c2nc3ccccc3n2c(NCc2cnccc2)c1,340.15677,[M-H]-,20.0,val,CCCc1cc(NCc2cccnc2)n2c(nc3ccccc32)c1C#N +486057,CCCc1c(C#N)c2nc3ccccc3n2c(NCc2cnccc2)c1,340.15677,[M-H]-,45.0,val,CCCc1cc(NCc2cccnc2)n2c(nc3ccccc32)c1C#N +486058,CCCc1c(C#N)c2nc3ccccc3n2c(NCc2cnccc2)c1,340.15677,[M-H]-,60.0,val,CCCc1cc(NCc2cccnc2)n2c(nc3ccccc32)c1C#N +486059,CCCc1c(C#N)c2nc3ccccc3n2c(NCc2cnccc2)c1,340.15677,[M-H]-,20.0,val,CCCc1cc(NCc2cccnc2)n2c(nc3ccccc32)c1C#N +486060,CCCc1c(C#N)c2nc3ccccc3n2c(NCc2cnccc2)c1,340.15677,[M-H]-,45.0,val,CCCc1cc(NCc2cccnc2)n2c(nc3ccccc32)c1C#N +486061,CCCc1c(C#N)c2nc3ccccc3n2c(NCc2cnccc2)c1,342.17132,[M+H]+,20.0,val,CCCc1cc(NCc2cccnc2)n2c(nc3ccccc32)c1C#N +486062,CCCc1c(C#N)c2nc3ccccc3n2c(NCc2cnccc2)c1,342.17132,[M+H]+,20.0,val,CCCc1cc(NCc2cccnc2)n2c(nc3ccccc32)c1C#N +486063,CCCc1c(C#N)c2nc3ccccc3n2c(NCc2cnccc2)c1,342.17132,[M+H]+,60.0,val,CCCc1cc(NCc2cccnc2)n2c(nc3ccccc32)c1C#N +486064,CCCc1c(C#N)c2nc3ccccc3n2c(NCc2cnccc2)c1,342.17132,[M+H]+,20.0,val,CCCc1cc(NCc2cccnc2)n2c(nc3ccccc32)c1C#N +486065,CCCc1c(C#N)c2nc3ccccc3n2c(NCc2cnccc2)c1,342.17132,[M+H]+,45.0,val,CCCc1cc(NCc2cccnc2)n2c(nc3ccccc32)c1C#N +486066,CCCc1c(C#N)c2nc3ccccc3n2c(NCc2cnccc2)c1,342.17132,[M+H]+,60.0,val,CCCc1cc(NCc2cccnc2)n2c(nc3ccccc32)c1C#N +486067,CCCc1c(C#N)c2nc3ccccc3n2c(NCc2cnccc2)c1,342.17132,[M+H]+,20.0,val,CCCc1cc(NCc2cccnc2)n2c(nc3ccccc32)c1C#N +486068,CCCc1c(C#N)c2nc3ccccc3n2c(NCc2cnccc2)c1,342.17132,[M+H]+,45.0,val,CCCc1cc(NCc2cccnc2)n2c(nc3ccccc32)c1C#N +486069,Cc1nccn1-c1cc(NC(c2ccccc2)c2ccccc2)ncn1,340.15677,[M-H]-,20.0,val,Cc1nccn1-c1cc(NC(c2ccccc2)c2ccccc2)ncn1 +486070,Cc1nccn1-c1cc(NC(c2ccccc2)c2ccccc2)ncn1,340.15677,[M-H]-,20.0,val,Cc1nccn1-c1cc(NC(c2ccccc2)c2ccccc2)ncn1 +486071,Cc1nccn1-c1cc(NC(c2ccccc2)c2ccccc2)ncn1,340.15677,[M-H]-,45.0,val,Cc1nccn1-c1cc(NC(c2ccccc2)c2ccccc2)ncn1 +486072,Cc1nccn1-c1cc(NC(c2ccccc2)c2ccccc2)ncn1,340.15677,[M-H]-,60.0,val,Cc1nccn1-c1cc(NC(c2ccccc2)c2ccccc2)ncn1 +486073,Cc1nccn1-c1cc(NC(c2ccccc2)c2ccccc2)ncn1,340.15677,[M-H]-,20.0,val,Cc1nccn1-c1cc(NC(c2ccccc2)c2ccccc2)ncn1 +486074,Cc1nccn1-c1cc(NC(c2ccccc2)c2ccccc2)ncn1,376.13345,[M+Cl]-,20.0,val,Cc1nccn1-c1cc(NC(c2ccccc2)c2ccccc2)ncn1 +486075,Cc1nccn1-c1cc(NC(c2ccccc2)c2ccccc2)ncn1,376.13345,[M+Cl]-,20.0,val,Cc1nccn1-c1cc(NC(c2ccccc2)c2ccccc2)ncn1 +486076,Cc1nccn1-c1cc(NC(c2ccccc2)c2ccccc2)ncn1,376.13345,[M+Cl]-,60.0,val,Cc1nccn1-c1cc(NC(c2ccccc2)c2ccccc2)ncn1 +486077,Cc1nccn1-c1cc(NC(c2ccccc2)c2ccccc2)ncn1,376.13345,[M+Cl]-,15.0,val,Cc1nccn1-c1cc(NC(c2ccccc2)c2ccccc2)ncn1 +486078,Cc1nccn1-c1cc(NC(c2ccccc2)c2ccccc2)ncn1,376.13345,[M+Cl]-,20.0,val,Cc1nccn1-c1cc(NC(c2ccccc2)c2ccccc2)ncn1 +486079,Cc1nccn1-c1cc(NC(c2ccccc2)c2ccccc2)ncn1,386.16225,[M+FA]-,20.0,val,Cc1nccn1-c1cc(NC(c2ccccc2)c2ccccc2)ncn1 +486080,Cc1nccn1-c1cc(NC(c2ccccc2)c2ccccc2)ncn1,386.16225,[M+FA]-,20.0,val,Cc1nccn1-c1cc(NC(c2ccccc2)c2ccccc2)ncn1 +486081,Cc1nccn1-c1cc(NC(c2ccccc2)c2ccccc2)ncn1,386.16225,[M+FA]-,60.0,val,Cc1nccn1-c1cc(NC(c2ccccc2)c2ccccc2)ncn1 +486082,CCCc1cc(NCc2cccnc2)n2c(nc3ccccc32)c1C#N,340.15677,[M-H]-,20.0,val,CCCc1cc(NCc2cccnc2)n2c(nc3ccccc32)c1C#N +486083,CCCc1cc(NCc2cccnc2)n2c(nc3ccccc32)c1C#N,340.15677,[M-H]-,20.0,val,CCCc1cc(NCc2cccnc2)n2c(nc3ccccc32)c1C#N +486084,CCCc1cc(NCc2cccnc2)n2c(nc3ccccc32)c1C#N,340.15677,[M-H]-,45.0,val,CCCc1cc(NCc2cccnc2)n2c(nc3ccccc32)c1C#N +486085,CCCc1cc(NCc2cccnc2)n2c(nc3ccccc32)c1C#N,340.15677,[M-H]-,60.0,val,CCCc1cc(NCc2cccnc2)n2c(nc3ccccc32)c1C#N +486086,CCCc1cc(NCc2cccnc2)n2c(nc3ccccc32)c1C#N,340.15677,[M-H]-,20.0,val,CCCc1cc(NCc2cccnc2)n2c(nc3ccccc32)c1C#N +486087,CCCc1cc(NCc2cccnc2)n2c(nc3ccccc32)c1C#N,340.15677,[M-H]-,20.0,val,CCCc1cc(NCc2cccnc2)n2c(nc3ccccc32)c1C#N +486088,CCCc1cc(NCc2cccnc2)n2c(nc3ccccc32)c1C#N,340.15677,[M-H]-,45.0,val,CCCc1cc(NCc2cccnc2)n2c(nc3ccccc32)c1C#N +486089,CCCc1cc(NCc2cccnc2)n2c(nc3ccccc32)c1C#N,340.15677,[M-H]-,60.0,val,CCCc1cc(NCc2cccnc2)n2c(nc3ccccc32)c1C#N +486090,Cc1nccn1-c1cc(NC(c2ccccc2)c2ccccc2)ncn1,323.15294,[M-H2O]+,20.0,val,Cc1nccn1-c1cc(NC(c2ccccc2)c2ccccc2)ncn1 +486091,Cc1nccn1-c1cc(NC(c2ccccc2)c2ccccc2)ncn1,323.15294,[M-H2O]+,20.0,val,Cc1nccn1-c1cc(NC(c2ccccc2)c2ccccc2)ncn1 +486092,Cc1nccn1-c1cc(NC(c2ccccc2)c2ccccc2)ncn1,323.15294,[M-H2O]+,60.0,val,Cc1nccn1-c1cc(NC(c2ccccc2)c2ccccc2)ncn1 +486093,Cc1nccn1-c1cc(NC(c2ccccc2)c2ccccc2)ncn1,323.15294,[M-H2O]+,30.0,val,Cc1nccn1-c1cc(NC(c2ccccc2)c2ccccc2)ncn1 +486094,Cc1nccn1-c1cc(NC(c2ccccc2)c2ccccc2)ncn1,323.15294,[M-H2O]+,20.0,val,Cc1nccn1-c1cc(NC(c2ccccc2)c2ccccc2)ncn1 +486095,Cc1nccn1-c1cc(NC(c2ccccc2)c2ccccc2)ncn1,324.16076,[M+H-H2O]+,20.0,val,Cc1nccn1-c1cc(NC(c2ccccc2)c2ccccc2)ncn1 +486096,Cc1nccn1-c1cc(NC(c2ccccc2)c2ccccc2)ncn1,324.16076,[M+H-H2O]+,20.0,val,Cc1nccn1-c1cc(NC(c2ccccc2)c2ccccc2)ncn1 +486097,Cc1nccn1-c1cc(NC(c2ccccc2)c2ccccc2)ncn1,324.16076,[M+H-H2O]+,15.0,val,Cc1nccn1-c1cc(NC(c2ccccc2)c2ccccc2)ncn1 +486098,Cc1nccn1-c1cc(NC(c2ccccc2)c2ccccc2)ncn1,324.16076,[M+H-H2O]+,60.0,val,Cc1nccn1-c1cc(NC(c2ccccc2)c2ccccc2)ncn1 +486099,Cc1nccn1-c1cc(NC(c2ccccc2)c2ccccc2)ncn1,324.16076,[M+H-H2O]+,30.0,val,Cc1nccn1-c1cc(NC(c2ccccc2)c2ccccc2)ncn1 +486100,Cc1nccn1-c1cc(NC(c2ccccc2)c2ccccc2)ncn1,324.16076,[M+H-H2O]+,20.0,val,Cc1nccn1-c1cc(NC(c2ccccc2)c2ccccc2)ncn1 +486101,Cc1nccn1-c1cc(NC(c2ccccc2)c2ccccc2)ncn1,324.16076,[M+H-H2O]+,60.0,val,Cc1nccn1-c1cc(NC(c2ccccc2)c2ccccc2)ncn1 +486102,Cc1nccn1-c1cc(NC(c2ccccc2)c2ccccc2)ncn1,324.16076,[M+H-H2O]+,20.0,val,Cc1nccn1-c1cc(NC(c2ccccc2)c2ccccc2)ncn1 +486103,Cc1nccn1-c1cc(NC(c2ccccc2)c2ccccc2)ncn1,342.17132,[M+H]+,20.0,val,Cc1nccn1-c1cc(NC(c2ccccc2)c2ccccc2)ncn1 +486104,Cc1nccn1-c1cc(NC(c2ccccc2)c2ccccc2)ncn1,342.17132,[M+H]+,20.0,val,Cc1nccn1-c1cc(NC(c2ccccc2)c2ccccc2)ncn1 +486105,Cc1nccn1-c1cc(NC(c2ccccc2)c2ccccc2)ncn1,342.17132,[M+H]+,60.0,val,Cc1nccn1-c1cc(NC(c2ccccc2)c2ccccc2)ncn1 +486106,Cc1nccn1-c1cc(NC(c2ccccc2)c2ccccc2)ncn1,342.17132,[M+H]+,20.0,val,Cc1nccn1-c1cc(NC(c2ccccc2)c2ccccc2)ncn1 +486107,Cc1nccn1-c1cc(NC(c2ccccc2)c2ccccc2)ncn1,342.17132,[M+H]+,60.0,val,Cc1nccn1-c1cc(NC(c2ccccc2)c2ccccc2)ncn1 +486108,Cc1nccn1-c1cc(NC(c2ccccc2)c2ccccc2)ncn1,342.17132,[M+H]+,20.0,val,Cc1nccn1-c1cc(NC(c2ccccc2)c2ccccc2)ncn1 +486109,CCCc1cc(NCc2cccnc2)n2c(nc3ccccc32)c1C#N,342.17132,[M+H]+,20.0,val,CCCc1cc(NCc2cccnc2)n2c(nc3ccccc32)c1C#N +486110,CCCc1cc(NCc2cccnc2)n2c(nc3ccccc32)c1C#N,342.17132,[M+H]+,20.0,val,CCCc1cc(NCc2cccnc2)n2c(nc3ccccc32)c1C#N +486111,CCCc1cc(NCc2cccnc2)n2c(nc3ccccc32)c1C#N,342.17132,[M+H]+,45.0,val,CCCc1cc(NCc2cccnc2)n2c(nc3ccccc32)c1C#N +486112,CCCc1cc(NCc2cccnc2)n2c(nc3ccccc32)c1C#N,342.17132,[M+H]+,60.0,val,CCCc1cc(NCc2cccnc2)n2c(nc3ccccc32)c1C#N +486113,CCCc1cc(NCc2cccnc2)n2c(nc3ccccc32)c1C#N,342.17132,[M+H]+,20.0,val,CCCc1cc(NCc2cccnc2)n2c(nc3ccccc32)c1C#N +486114,CCCc1cc(NCc2cccnc2)n2c(nc3ccccc32)c1C#N,342.17132,[M+H]+,60.0,val,CCCc1cc(NCc2cccnc2)n2c(nc3ccccc32)c1C#N +486115,CCCc1cc(NCc2cccnc2)n2c(nc3ccccc32)c1C#N,342.17132,[M+H]+,45.0,val,CCCc1cc(NCc2cccnc2)n2c(nc3ccccc32)c1C#N +486116,CCCc1cc(NCc2cccnc2)n2c(nc3ccccc32)c1C#N,342.17132,[M+H]+,20.0,val,CCCc1cc(NCc2cccnc2)n2c(nc3ccccc32)c1C#N +486117,Cc1cc(C)cc(NS(=O)(=O)c2ccc3c(c2)Cc2ccccc2-3)c1,348.10637,[M-H]-,20.0,val,Cc1cc(C)cc(NS(=O)(=O)c2ccc3c(c2)Cc2ccccc2-3)c1 +486118,Cc1cc(C)cc(NS(=O)(=O)c2ccc3c(c2)Cc2ccccc2-3)c1,348.10637,[M-H]-,20.0,val,Cc1cc(C)cc(NS(=O)(=O)c2ccc3c(c2)Cc2ccccc2-3)c1 +486119,Cc1cc(C)cc(NS(=O)(=O)c2ccc3c(c2)Cc2ccccc2-3)c1,348.10637,[M-H]-,60.0,val,Cc1cc(C)cc(NS(=O)(=O)c2ccc3c(c2)Cc2ccccc2-3)c1 +486120,Cc1cc(C)cc(NS(=O)(=O)c2ccc3c(c2)Cc2ccccc2-3)c1,348.10637,[M-H]-,20.0,val,Cc1cc(C)cc(NS(=O)(=O)c2ccc3c(c2)Cc2ccccc2-3)c1 +486121,Cc1cc(C)cc(NS(=O)(=O)c2ccc3c(c2)Cc2ccccc2-3)c1,348.10637,[M-H]-,60.0,val,Cc1cc(C)cc(NS(=O)(=O)c2ccc3c(c2)Cc2ccccc2-3)c1 +486122,Cc1cc(C)cc(NS(=O)(=O)c2ccc3c(c2)Cc2ccccc2-3)c1,350.12093,[M+H]+,20.0,val,Cc1cc(C)cc(NS(=O)(=O)c2ccc3c(c2)Cc2ccccc2-3)c1 +486123,Cc1cc(C)cc(NS(=O)(=O)c2ccc3c(c2)Cc2ccccc2-3)c1,350.12093,[M+H]+,20.0,val,Cc1cc(C)cc(NS(=O)(=O)c2ccc3c(c2)Cc2ccccc2-3)c1 +486124,Cc1cc(C)cc(NS(=O)(=O)c2ccc3c(c2)Cc2ccccc2-3)c1,350.12093,[M+H]+,60.0,val,Cc1cc(C)cc(NS(=O)(=O)c2ccc3c(c2)Cc2ccccc2-3)c1 +486125,Cc1cc(C)cc(NS(=O)(=O)c2ccc3c(c2)Cc2ccccc2-3)c1,350.12093,[M+H]+,30.0,val,Cc1cc(C)cc(NS(=O)(=O)c2ccc3c(c2)Cc2ccccc2-3)c1 +486126,Cc1cc(C)cc(NS(=O)(=O)c2ccc3c(c2)Cc2ccccc2-3)c1,350.12093,[M+H]+,20.0,val,Cc1cc(C)cc(NS(=O)(=O)c2ccc3c(c2)Cc2ccccc2-3)c1 +486127,O=C(O)c1c(O)ccc(N(Cc2ccccc2O)Cc2c(O)ccc(O)c2)c1,380.11396,[M-H]-,20.0,val,O=C(O)c1cc(N(Cc2ccccc2O)Cc2cc(O)ccc2O)ccc1O +486128,O=C(O)c1c(O)ccc(N(Cc2ccccc2O)Cc2c(O)ccc(O)c2)c1,380.11396,[M-H]-,20.0,val,O=C(O)c1cc(N(Cc2ccccc2O)Cc2cc(O)ccc2O)ccc1O +486129,O=C(O)c1c(O)ccc(N(Cc2ccccc2O)Cc2c(O)ccc(O)c2)c1,380.11396,[M-H]-,60.0,val,O=C(O)c1cc(N(Cc2ccccc2O)Cc2cc(O)ccc2O)ccc1O +486130,O=C(O)c1c(O)ccc(N(Cc2ccccc2O)Cc2c(O)ccc(O)c2)c1,380.11396,[M-H]-,15.0,val,O=C(O)c1cc(N(Cc2ccccc2O)Cc2cc(O)ccc2O)ccc1O +486131,O=C(O)c1c(O)ccc(N(Cc2ccccc2O)Cc2c(O)ccc(O)c2)c1,380.11396,[M-H]-,20.0,val,O=C(O)c1cc(N(Cc2ccccc2O)Cc2cc(O)ccc2O)ccc1O +486132,O=C(O)c1c(O)ccc(N(Cc2ccccc2O)Cc2c(O)ccc(O)c2)c1,382.12851,[M+H]+,20.0,val,O=C(O)c1cc(N(Cc2ccccc2O)Cc2cc(O)ccc2O)ccc1O +486133,O=C(O)c1c(O)ccc(N(Cc2ccccc2O)Cc2c(O)ccc(O)c2)c1,382.12851,[M+H]+,20.0,val,O=C(O)c1cc(N(Cc2ccccc2O)Cc2cc(O)ccc2O)ccc1O +486134,O=C(O)c1c(O)ccc(N(Cc2ccccc2O)Cc2c(O)ccc(O)c2)c1,382.12851,[M+H]+,15.0,val,O=C(O)c1cc(N(Cc2ccccc2O)Cc2cc(O)ccc2O)ccc1O +486135,O=C(O)c1c(O)ccc(N(Cc2ccccc2O)Cc2c(O)ccc(O)c2)c1,382.12851,[M+H]+,60.0,val,O=C(O)c1cc(N(Cc2ccccc2O)Cc2cc(O)ccc2O)ccc1O +486136,O=C(O)c1c(O)ccc(N(Cc2ccccc2O)Cc2c(O)ccc(O)c2)c1,382.12851,[M+H]+,20.0,val,O=C(O)c1cc(N(Cc2ccccc2O)Cc2cc(O)ccc2O)ccc1O +486137,Cc1c(CC(=O)N[C@H](Cc2ccccc2)C(=O)O)c(=O)oc2c1ccc(O)c2,380.11396,[M-H]-,20.0,val,Cc1c(CC(=O)N[C@H](Cc2ccccc2)C(=O)O)c(=O)oc2cc(O)ccc12 +486138,Cc1c(CC(=O)N[C@H](Cc2ccccc2)C(=O)O)c(=O)oc2c1ccc(O)c2,380.11396,[M-H]-,20.0,val,Cc1c(CC(=O)N[C@H](Cc2ccccc2)C(=O)O)c(=O)oc2cc(O)ccc12 +486139,Cc1c(CC(=O)N[C@H](Cc2ccccc2)C(=O)O)c(=O)oc2c1ccc(O)c2,380.11396,[M-H]-,60.0,val,Cc1c(CC(=O)N[C@H](Cc2ccccc2)C(=O)O)c(=O)oc2cc(O)ccc12 +486140,Cc1c(CC(=O)N[C@H](Cc2ccccc2)C(=O)O)c(=O)oc2c1ccc(O)c2,380.11396,[M-H]-,30.0,val,Cc1c(CC(=O)N[C@H](Cc2ccccc2)C(=O)O)c(=O)oc2cc(O)ccc12 +486141,Cc1c(CC(=O)N[C@H](Cc2ccccc2)C(=O)O)c(=O)oc2c1ccc(O)c2,380.11396,[M-H]-,20.0,val,Cc1c(CC(=O)N[C@H](Cc2ccccc2)C(=O)O)c(=O)oc2cc(O)ccc12 +486142,Cc1c(CC(=O)N[C@H](Cc2ccccc2)C(=O)O)c(=O)oc2c1ccc(O)c2,380.11396,[M-H]-,60.0,val,Cc1c(CC(=O)N[C@H](Cc2ccccc2)C(=O)O)c(=O)oc2cc(O)ccc12 +486143,Cc1c(CC(=O)N[C@H](Cc2ccccc2)C(=O)O)c(=O)oc2c1ccc(O)c2,380.11396,[M-H]-,30.0,val,Cc1c(CC(=O)N[C@H](Cc2ccccc2)C(=O)O)c(=O)oc2cc(O)ccc12 +486144,Cc1c(CC(=O)N[C@H](Cc2ccccc2)C(=O)O)c(=O)oc2c1ccc(O)c2,380.11396,[M-H]-,20.0,val,Cc1c(CC(=O)N[C@H](Cc2ccccc2)C(=O)O)c(=O)oc2cc(O)ccc12 +486145,Cc1c(CC(=O)N[C@H](Cc2ccccc2)C(=O)O)c(=O)oc2c1ccc(O)c2,382.12851,[M+H]+,20.0,val,Cc1c(CC(=O)N[C@H](Cc2ccccc2)C(=O)O)c(=O)oc2cc(O)ccc12 +486146,Cc1c(CC(=O)N[C@H](Cc2ccccc2)C(=O)O)c(=O)oc2c1ccc(O)c2,382.12851,[M+H]+,20.0,val,Cc1c(CC(=O)N[C@H](Cc2ccccc2)C(=O)O)c(=O)oc2cc(O)ccc12 +486147,Cc1c(CC(=O)N[C@H](Cc2ccccc2)C(=O)O)c(=O)oc2c1ccc(O)c2,382.12851,[M+H]+,60.0,val,Cc1c(CC(=O)N[C@H](Cc2ccccc2)C(=O)O)c(=O)oc2cc(O)ccc12 +486148,Cc1c(CC(=O)N[C@H](Cc2ccccc2)C(=O)O)c(=O)oc2c1ccc(O)c2,382.12851,[M+H]+,15.0,val,Cc1c(CC(=O)N[C@H](Cc2ccccc2)C(=O)O)c(=O)oc2cc(O)ccc12 +486149,Cc1c(CC(=O)N[C@H](Cc2ccccc2)C(=O)O)c(=O)oc2c1ccc(O)c2,382.12851,[M+H]+,20.0,val,Cc1c(CC(=O)N[C@H](Cc2ccccc2)C(=O)O)c(=O)oc2cc(O)ccc12 +486150,CCOc1ccc(CC(=O)OCc2cc(-c3ccc4c(c3)OCO4)on2)cc1,382.12851,[M+H]+,20.0,val,CCOc1ccc(CC(=O)OCc2cc(-c3ccc4c(c3)OCO4)on2)cc1 +486151,CCOc1ccc(CC(=O)OCc2cc(-c3ccc4c(c3)OCO4)on2)cc1,382.12851,[M+H]+,20.0,val,CCOc1ccc(CC(=O)OCc2cc(-c3ccc4c(c3)OCO4)on2)cc1 +486152,CCOc1ccc(CC(=O)OCc2cc(-c3ccc4c(c3)OCO4)on2)cc1,382.12851,[M+H]+,60.0,val,CCOc1ccc(CC(=O)OCc2cc(-c3ccc4c(c3)OCO4)on2)cc1 +486153,CCOc1ccc(CC(=O)OCc2cc(-c3ccc4c(c3)OCO4)on2)cc1,382.12851,[M+H]+,15.0,val,CCOc1ccc(CC(=O)OCc2cc(-c3ccc4c(c3)OCO4)on2)cc1 +486154,CCOc1ccc(CC(=O)OCc2cc(-c3ccc4c(c3)OCO4)on2)cc1,382.12851,[M+H]+,20.0,val,CCOc1ccc(CC(=O)OCc2cc(-c3ccc4c(c3)OCO4)on2)cc1 +486155,CCOc1ccc(CC(=O)OCc2cc(-c3ccc4c(c3)OCO4)on2)cc1,382.12851,[M+H]+,60.0,val,CCOc1ccc(CC(=O)OCc2cc(-c3ccc4c(c3)OCO4)on2)cc1 +486156,CCOc1ccc(CC(=O)OCc2cc(-c3ccc4c(c3)OCO4)on2)cc1,382.12851,[M+H]+,15.0,val,CCOc1ccc(CC(=O)OCc2cc(-c3ccc4c(c3)OCO4)on2)cc1 +486157,CCOc1ccc(CC(=O)OCc2cc(-c3ccc4c(c3)OCO4)on2)cc1,382.12851,[M+H]+,20.0,val,CCOc1ccc(CC(=O)OCc2cc(-c3ccc4c(c3)OCO4)on2)cc1 +486158,COc1cccc2cc(C(=O)Nc3ccc(C(=O)OC(C)C)cc3)c(=O)oc12,382.12851,[M+H]+,20.0,val,COc1cccc2cc(C(=O)Nc3ccc(C(=O)OC(C)C)cc3)c(=O)oc12 +486159,COc1cccc2cc(C(=O)Nc3ccc(C(=O)OC(C)C)cc3)c(=O)oc12,382.12851,[M+H]+,20.0,val,COc1cccc2cc(C(=O)Nc3ccc(C(=O)OC(C)C)cc3)c(=O)oc12 +486160,COc1cccc2cc(C(=O)Nc3ccc(C(=O)OC(C)C)cc3)c(=O)oc12,382.12851,[M+H]+,60.0,val,COc1cccc2cc(C(=O)Nc3ccc(C(=O)OC(C)C)cc3)c(=O)oc12 +486161,COc1cccc2cc(C(=O)Nc3ccc(C(=O)OC(C)C)cc3)c(=O)oc12,382.12851,[M+H]+,15.0,val,COc1cccc2cc(C(=O)Nc3ccc(C(=O)OC(C)C)cc3)c(=O)oc12 +486162,COc1cccc2cc(C(=O)Nc3ccc(C(=O)OC(C)C)cc3)c(=O)oc12,382.12851,[M+H]+,20.0,val,COc1cccc2cc(C(=O)Nc3ccc(C(=O)OC(C)C)cc3)c(=O)oc12 +486163,CC1CS(=O)(=O)N(c2ccc(C(=O)NCCc3c[nH]c4ccccc34)c(Cl)c2)C1=O,490.08451,[M+FA]-,20.0,val,CC1CS(=O)(=O)N(c2ccc(C(=O)NCCc3c[nH]c4ccccc34)c(Cl)c2)C1=O +486164,CC1CS(=O)(=O)N(c2ccc(C(=O)NCCc3c[nH]c4ccccc34)c(Cl)c2)C1=O,490.08451,[M+FA]-,20.0,val,CC1CS(=O)(=O)N(c2ccc(C(=O)NCCc3c[nH]c4ccccc34)c(Cl)c2)C1=O +486165,CC1CS(=O)(=O)N(c2ccc(C(=O)NCCc3c[nH]c4ccccc34)c(Cl)c2)C1=O,490.08451,[M+FA]-,60.0,val,CC1CS(=O)(=O)N(c2ccc(C(=O)NCCc3c[nH]c4ccccc34)c(Cl)c2)C1=O +486166,CC1CS(=O)(=O)N(c2ccc(C(=O)NCCc3c[nH]c4ccccc34)c(Cl)c2)C1=O,490.08451,[M+FA]-,15.0,val,CC1CS(=O)(=O)N(c2ccc(C(=O)NCCc3c[nH]c4ccccc34)c(Cl)c2)C1=O +486167,CC1CS(=O)(=O)N(c2ccc(C(=O)NCCc3c[nH]c4ccccc34)c(Cl)c2)C1=O,490.08451,[M+FA]-,20.0,val,CC1CS(=O)(=O)N(c2ccc(C(=O)NCCc3c[nH]c4ccccc34)c(Cl)c2)C1=O +486168,CC1CS(=O)(=O)N(c2ccc(C(=O)NCCc3c[nH]c4ccccc34)c(Cl)c2)C1=O,446.09358,[M+H]+,20.0,val,CC1CS(=O)(=O)N(c2ccc(C(=O)NCCc3c[nH]c4ccccc34)c(Cl)c2)C1=O +486169,CC1CS(=O)(=O)N(c2ccc(C(=O)NCCc3c[nH]c4ccccc34)c(Cl)c2)C1=O,446.09358,[M+H]+,20.0,val,CC1CS(=O)(=O)N(c2ccc(C(=O)NCCc3c[nH]c4ccccc34)c(Cl)c2)C1=O +486170,CC1CS(=O)(=O)N(c2ccc(C(=O)NCCc3c[nH]c4ccccc34)c(Cl)c2)C1=O,446.09358,[M+H]+,60.0,val,CC1CS(=O)(=O)N(c2ccc(C(=O)NCCc3c[nH]c4ccccc34)c(Cl)c2)C1=O +486171,CC1CS(=O)(=O)N(c2ccc(C(=O)NCCc3c[nH]c4ccccc34)c(Cl)c2)C1=O,446.09358,[M+H]+,30.0,val,CC1CS(=O)(=O)N(c2ccc(C(=O)NCCc3c[nH]c4ccccc34)c(Cl)c2)C1=O +486172,CC1CS(=O)(=O)N(c2ccc(C(=O)NCCc3c[nH]c4ccccc34)c(Cl)c2)C1=O,446.09358,[M+H]+,20.0,val,CC1CS(=O)(=O)N(c2ccc(C(=O)NCCc3c[nH]c4ccccc34)c(Cl)c2)C1=O +486173,CC1CS(=O)(=O)N(c2ccc(C(=O)NCCc3c[nH]c4ccccc34)c(Cl)c2)C1=O,446.09358,[M+H]+,30.0,val,CC1CS(=O)(=O)N(c2ccc(C(=O)NCCc3c[nH]c4ccccc34)c(Cl)c2)C1=O +486174,CC1CS(=O)(=O)N(c2ccc(C(=O)NCCc3c[nH]c4ccccc34)c(Cl)c2)C1=O,446.09358,[M+H]+,20.0,val,CC1CS(=O)(=O)N(c2ccc(C(=O)NCCc3c[nH]c4ccccc34)c(Cl)c2)C1=O +486175,CC1CS(=O)(=O)N(c2ccc(C(=O)NCCc3c[nH]c4ccccc34)c(Cl)c2)C1=O,446.09358,[M+H]+,60.0,val,CC1CS(=O)(=O)N(c2ccc(C(=O)NCCc3c[nH]c4ccccc34)c(Cl)c2)C1=O +486176,COc1ccc(Cl)c2sc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc12,446.09358,[M+H]+,20.0,val,COc1ccc(Cl)c2sc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc12 +486177,COc1ccc(Cl)c2sc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc12,446.09358,[M+H]+,20.0,val,COc1ccc(Cl)c2sc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc12 +486178,COc1ccc(Cl)c2sc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc12,446.09358,[M+H]+,45.0,val,COc1ccc(Cl)c2sc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc12 +486179,COc1ccc(Cl)c2sc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc12,446.09358,[M+H]+,60.0,val,COc1ccc(Cl)c2sc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc12 +486180,COc1ccc(Cl)c2sc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc12,446.09358,[M+H]+,20.0,val,COc1ccc(Cl)c2sc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc12 +486181,CCCC(C(=O)O)c1c(C)nc2ccc(Cl)cc2c1-c1ccccc1,354.12553,[M+H]+,20.0,val,CCCC(C(=O)O)c1c(C)nc2ccc(Cl)cc2c1-c1ccccc1 +486182,CCCC(C(=O)O)c1c(C)nc2ccc(Cl)cc2c1-c1ccccc1,354.12553,[M+H]+,20.0,val,CCCC(C(=O)O)c1c(C)nc2ccc(Cl)cc2c1-c1ccccc1 +486183,CCCC(C(=O)O)c1c(C)nc2ccc(Cl)cc2c1-c1ccccc1,354.12553,[M+H]+,60.0,val,CCCC(C(=O)O)c1c(C)nc2ccc(Cl)cc2c1-c1ccccc1 +486184,CCCC(C(=O)O)c1c(C)nc2ccc(Cl)cc2c1-c1ccccc1,354.12553,[M+H]+,60.0,val,CCCC(C(=O)O)c1c(C)nc2ccc(Cl)cc2c1-c1ccccc1 +486185,C[C@H](Oc1c(C(=O)N2CCN(c3c(F)cc(C(F)(F)F)cn3)CC2)cc(S(C)(=O)=O)cc1)C(F)(F)F,578.07568,[M+Cl]-,20.0,val,C[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2ncc(C(F)(F)F)cc2F)CC1)C(F)(F)F +486186,C[C@H](Oc1c(C(=O)N2CCN(c3c(F)cc(C(F)(F)F)cn3)CC2)cc(S(C)(=O)=O)cc1)C(F)(F)F,578.07568,[M+Cl]-,20.0,val,C[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2ncc(C(F)(F)F)cc2F)CC1)C(F)(F)F +486187,C[C@H](Oc1c(C(=O)N2CCN(c3c(F)cc(C(F)(F)F)cn3)CC2)cc(S(C)(=O)=O)cc1)C(F)(F)F,578.07568,[M+Cl]-,15.0,val,C[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2ncc(C(F)(F)F)cc2F)CC1)C(F)(F)F +486188,C[C@H](Oc1c(C(=O)N2CCN(c3c(F)cc(C(F)(F)F)cn3)CC2)cc(S(C)(=O)=O)cc1)C(F)(F)F,578.07568,[M+Cl]-,20.0,val,C[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2ncc(C(F)(F)F)cc2F)CC1)C(F)(F)F +486189,C[C@H](Oc1c(C(=O)N2CCN(c3c(F)cc(C(F)(F)F)cn3)CC2)cc(S(C)(=O)=O)cc1)C(F)(F)F,544.11355,[M+H]+,20.0,val,C[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2ncc(C(F)(F)F)cc2F)CC1)C(F)(F)F +486190,C[C@H](Oc1c(C(=O)N2CCN(c3c(F)cc(C(F)(F)F)cn3)CC2)cc(S(C)(=O)=O)cc1)C(F)(F)F,544.11355,[M+H]+,20.0,val,C[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2ncc(C(F)(F)F)cc2F)CC1)C(F)(F)F +486191,C[C@H](Oc1c(C(=O)N2CCN(c3c(F)cc(C(F)(F)F)cn3)CC2)cc(S(C)(=O)=O)cc1)C(F)(F)F,544.11355,[M+H]+,60.0,val,C[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2ncc(C(F)(F)F)cc2F)CC1)C(F)(F)F +486192,C[C@H](Oc1c(C(=O)N2CCN(c3c(F)cc(C(F)(F)F)cn3)CC2)cc(S(C)(=O)=O)cc1)C(F)(F)F,544.11355,[M+H]+,30.0,val,C[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2ncc(C(F)(F)F)cc2F)CC1)C(F)(F)F +486193,C[C@H](Oc1c(C(=O)N2CCN(c3c(F)cc(C(F)(F)F)cn3)CC2)cc(S(C)(=O)=O)cc1)C(F)(F)F,544.11355,[M+H]+,20.0,val,C[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2ncc(C(F)(F)F)cc2F)CC1)C(F)(F)F +486194,CN(c1ccsc1C(=O)Nc1ccc2c(c1)CCC2)S(=O)(=O)c1ccccc1,411.08426,[M-H]-,20.0,val,CN(c1ccsc1C(=O)Nc1ccc2c(c1)CCC2)S(=O)(=O)c1ccccc1 +486195,CN(c1ccsc1C(=O)Nc1ccc2c(c1)CCC2)S(=O)(=O)c1ccccc1,411.08426,[M-H]-,20.0,val,CN(c1ccsc1C(=O)Nc1ccc2c(c1)CCC2)S(=O)(=O)c1ccccc1 +486196,CN(c1ccsc1C(=O)Nc1ccc2c(c1)CCC2)S(=O)(=O)c1ccccc1,411.08426,[M-H]-,60.0,val,CN(c1ccsc1C(=O)Nc1ccc2c(c1)CCC2)S(=O)(=O)c1ccccc1 +486197,CN(c1ccsc1C(=O)Nc1ccc2c(c1)CCC2)S(=O)(=O)c1ccccc1,411.08426,[M-H]-,30.0,val,CN(c1ccsc1C(=O)Nc1ccc2c(c1)CCC2)S(=O)(=O)c1ccccc1 +486198,CN(c1ccsc1C(=O)Nc1ccc2c(c1)CCC2)S(=O)(=O)c1ccccc1,411.08426,[M-H]-,20.0,val,CN(c1ccsc1C(=O)Nc1ccc2c(c1)CCC2)S(=O)(=O)c1ccccc1 +486199,CN(c1ccsc1C(=O)Nc1ccc2c(c1)CCC2)S(=O)(=O)c1ccccc1,413.09881,[M+H]+,20.0,val,CN(c1ccsc1C(=O)Nc1ccc2c(c1)CCC2)S(=O)(=O)c1ccccc1 +486200,CN(c1ccsc1C(=O)Nc1ccc2c(c1)CCC2)S(=O)(=O)c1ccccc1,413.09881,[M+H]+,20.0,val,CN(c1ccsc1C(=O)Nc1ccc2c(c1)CCC2)S(=O)(=O)c1ccccc1 +486201,CN(c1ccsc1C(=O)Nc1ccc2c(c1)CCC2)S(=O)(=O)c1ccccc1,413.09881,[M+H]+,60.0,val,CN(c1ccsc1C(=O)Nc1ccc2c(c1)CCC2)S(=O)(=O)c1ccccc1 +486202,CN(c1ccsc1C(=O)Nc1ccc2c(c1)CCC2)S(=O)(=O)c1ccccc1,413.09881,[M+H]+,15.0,val,CN(c1ccsc1C(=O)Nc1ccc2c(c1)CCC2)S(=O)(=O)c1ccccc1 +486203,CN(c1ccsc1C(=O)Nc1ccc2c(c1)CCC2)S(=O)(=O)c1ccccc1,413.09881,[M+H]+,20.0,val,CN(c1ccsc1C(=O)Nc1ccc2c(c1)CCC2)S(=O)(=O)c1ccccc1 +486204,CN(c1ccsc1C(=O)Nc1ccc2c(c1)CCC2)S(=O)(=O)c1ccccc1,413.09881,[M+H]+,60.0,val,CN(c1ccsc1C(=O)Nc1ccc2c(c1)CCC2)S(=O)(=O)c1ccccc1 +486205,CN(c1ccsc1C(=O)Nc1ccc2c(c1)CCC2)S(=O)(=O)c1ccccc1,413.09881,[M+H]+,20.0,val,CN(c1ccsc1C(=O)Nc1ccc2c(c1)CCC2)S(=O)(=O)c1ccccc1 +486206,CN(c1ccsc1C(=O)Nc1ccc2c(c1)CCC2)S(=O)(=O)c1ccccc1,413.09881,[M+H]+,15.0,val,CN(c1ccsc1C(=O)Nc1ccc2c(c1)CCC2)S(=O)(=O)c1ccccc1 +486207,O=C(Cn1c(=O)oc2ccccc21)NCCn1nc(-c2cccs2)cc1C1CC1,407.11834,[M-H]-,20.0,val,O=C(Cn1c(=O)oc2ccccc21)NCCn1nc(-c2cccs2)cc1C1CC1 +486208,O=C(Cn1c(=O)oc2ccccc21)NCCn1nc(-c2cccs2)cc1C1CC1,407.11834,[M-H]-,20.0,val,O=C(Cn1c(=O)oc2ccccc21)NCCn1nc(-c2cccs2)cc1C1CC1 +486209,O=C(Cn1c(=O)oc2ccccc21)NCCn1nc(-c2cccs2)cc1C1CC1,407.11834,[M-H]-,60.0,val,O=C(Cn1c(=O)oc2ccccc21)NCCn1nc(-c2cccs2)cc1C1CC1 +486210,O=C(Cn1c(=O)oc2ccccc21)NCCn1nc(-c2cccs2)cc1C1CC1,407.11834,[M-H]-,30.0,val,O=C(Cn1c(=O)oc2ccccc21)NCCn1nc(-c2cccs2)cc1C1CC1 +486211,O=C(Cn1c(=O)oc2ccccc21)NCCn1nc(-c2cccs2)cc1C1CC1,407.11834,[M-H]-,20.0,val,O=C(Cn1c(=O)oc2ccccc21)NCCn1nc(-c2cccs2)cc1C1CC1 +486212,O=C(Cn1c(=O)oc2ccccc21)NCCn1nc(-c2cccs2)cc1C1CC1,453.12381,[M+FA]-,20.0,val,O=C(Cn1c(=O)oc2ccccc21)NCCn1nc(-c2cccs2)cc1C1CC1 +486213,O=C(Cn1c(=O)oc2ccccc21)NCCn1nc(-c2cccs2)cc1C1CC1,453.12381,[M+FA]-,20.0,val,O=C(Cn1c(=O)oc2ccccc21)NCCn1nc(-c2cccs2)cc1C1CC1 +486214,O=C(Cn1c(=O)oc2ccccc21)NCCn1nc(-c2cccs2)cc1C1CC1,453.12381,[M+FA]-,60.0,val,O=C(Cn1c(=O)oc2ccccc21)NCCn1nc(-c2cccs2)cc1C1CC1 +486215,O=C(Cn1c(=O)oc2ccccc21)NCCn1nc(-c2cccs2)cc1C1CC1,453.12381,[M+FA]-,15.0,val,O=C(Cn1c(=O)oc2ccccc21)NCCn1nc(-c2cccs2)cc1C1CC1 +486216,O=C(Cn1c(=O)oc2ccccc21)NCCn1nc(-c2cccs2)cc1C1CC1,453.12381,[M+FA]-,20.0,val,O=C(Cn1c(=O)oc2ccccc21)NCCn1nc(-c2cccs2)cc1C1CC1 +486217,CN(C)CCN(C(=O)c1ccc(C#N)cc1)c1nc2cc3c(cc2s1)OCCO3,409.13289,[M+H]+,20.0,val,CN(C)CCN(C(=O)c1ccc(C#N)cc1)c1nc2cc3c(cc2s1)OCCO3 +486218,CN(C)CCN(C(=O)c1ccc(C#N)cc1)c1nc2cc3c(cc2s1)OCCO3,409.13289,[M+H]+,20.0,val,CN(C)CCN(C(=O)c1ccc(C#N)cc1)c1nc2cc3c(cc2s1)OCCO3 +486219,CN(C)CCN(C(=O)c1ccc(C#N)cc1)c1nc2cc3c(cc2s1)OCCO3,409.13289,[M+H]+,60.0,val,CN(C)CCN(C(=O)c1ccc(C#N)cc1)c1nc2cc3c(cc2s1)OCCO3 +486220,CN(C)CCN(C(=O)c1ccc(C#N)cc1)c1nc2cc3c(cc2s1)OCCO3,409.13289,[M+H]+,30.0,val,CN(C)CCN(C(=O)c1ccc(C#N)cc1)c1nc2cc3c(cc2s1)OCCO3 +486221,CN(C)CCN(C(=O)c1ccc(C#N)cc1)c1nc2cc3c(cc2s1)OCCO3,409.13289,[M+H]+,20.0,val,CN(C)CCN(C(=O)c1ccc(C#N)cc1)c1nc2cc3c(cc2s1)OCCO3 +486222,CN(C)CCN(C(=O)c1ccc(C#N)cc1)c1nc2cc3c(cc2s1)OCCO3,409.13289,[M+H]+,60.0,val,CN(C)CCN(C(=O)c1ccc(C#N)cc1)c1nc2cc3c(cc2s1)OCCO3 +486223,CN(C)CCN(C(=O)c1ccc(C#N)cc1)c1nc2cc3c(cc2s1)OCCO3,409.13289,[M+H]+,30.0,val,CN(C)CCN(C(=O)c1ccc(C#N)cc1)c1nc2cc3c(cc2s1)OCCO3 +486224,CN(C)CCN(C(=O)c1ccc(C#N)cc1)c1nc2cc3c(cc2s1)OCCO3,409.13289,[M+H]+,20.0,val,CN(C)CCN(C(=O)c1ccc(C#N)cc1)c1nc2cc3c(cc2s1)OCCO3 +486225,CCOc1ccc(-c2noc(CSc3nccn3-c3ccccc3)n2)cc1OC,409.13289,[M+H]+,20.0,val,CCOc1ccc(-c2noc(CSc3nccn3-c3ccccc3)n2)cc1OC +486226,CCOc1ccc(-c2noc(CSc3nccn3-c3ccccc3)n2)cc1OC,409.13289,[M+H]+,20.0,val,CCOc1ccc(-c2noc(CSc3nccn3-c3ccccc3)n2)cc1OC +486227,CCOc1ccc(-c2noc(CSc3nccn3-c3ccccc3)n2)cc1OC,409.13289,[M+H]+,60.0,val,CCOc1ccc(-c2noc(CSc3nccn3-c3ccccc3)n2)cc1OC +486228,CCOc1ccc(-c2noc(CSc3nccn3-c3ccccc3)n2)cc1OC,409.13289,[M+H]+,30.0,val,CCOc1ccc(-c2noc(CSc3nccn3-c3ccccc3)n2)cc1OC +486229,CCOc1ccc(-c2noc(CSc3nccn3-c3ccccc3)n2)cc1OC,409.13289,[M+H]+,20.0,val,CCOc1ccc(-c2noc(CSc3nccn3-c3ccccc3)n2)cc1OC +486230,CCOc1ccc(-c2noc(CSc3nccn3-c3ccccc3)n2)cc1OC,409.13289,[M+H]+,60.0,val,CCOc1ccc(-c2noc(CSc3nccn3-c3ccccc3)n2)cc1OC +486231,CCOc1ccc(-c2noc(CSc3nccn3-c3ccccc3)n2)cc1OC,409.13289,[M+H]+,30.0,val,CCOc1ccc(-c2noc(CSc3nccn3-c3ccccc3)n2)cc1OC +486232,CCOc1ccc(-c2noc(CSc3nccn3-c3ccccc3)n2)cc1OC,409.13289,[M+H]+,20.0,val,CCOc1ccc(-c2noc(CSc3nccn3-c3ccccc3)n2)cc1OC +486233,O=C(Cn1c(=O)oc2ccccc21)NCCn1nc(-c2cccs2)cc1C1CC1,409.13289,[M+H]+,30.0,val,O=C(Cn1c(=O)oc2ccccc21)NCCn1nc(-c2cccs2)cc1C1CC1 +486234,O=C(Cn1c(=O)oc2ccccc21)NCCn1nc(-c2cccs2)cc1C1CC1,409.13289,[M+H]+,30.0,val,O=C(Cn1c(=O)oc2ccccc21)NCCn1nc(-c2cccs2)cc1C1CC1 +486235,O=C(Cn1c(=O)oc2ccccc21)NCCn1nc(-c2cccs2)cc1C1CC1,409.13289,[M+H]+,20.0,val,O=C(Cn1c(=O)oc2ccccc21)NCCn1nc(-c2cccs2)cc1C1CC1 +486236,O=C(Cn1c(=O)oc2ccccc21)NCCn1nc(-c2cccs2)cc1C1CC1,409.13289,[M+H]+,60.0,val,O=C(Cn1c(=O)oc2ccccc21)NCCn1nc(-c2cccs2)cc1C1CC1 +486237,O=C(Cn1c(=O)oc2ccccc21)NCCn1nc(-c2cccs2)cc1C1CC1,409.13289,[M+H]+,30.0,val,O=C(Cn1c(=O)oc2ccccc21)NCCn1nc(-c2cccs2)cc1C1CC1 +486238,O=C(Cn1c(=O)oc2ccccc21)NCCn1nc(-c2cccs2)cc1C1CC1,409.13289,[M+H]+,60.0,val,O=C(Cn1c(=O)oc2ccccc21)NCCn1nc(-c2cccs2)cc1C1CC1 +486239,O=C(Cn1c(=O)oc2ccccc21)NCCn1nc(-c2cccs2)cc1C1CC1,409.13289,[M+H]+,30.0,val,O=C(Cn1c(=O)oc2ccccc21)NCCn1nc(-c2cccs2)cc1C1CC1 +486240,O=C(Cn1c(=O)oc2ccccc21)NCCn1nc(-c2cccs2)cc1C1CC1,409.13289,[M+H]+,20.0,val,O=C(Cn1c(=O)oc2ccccc21)NCCn1nc(-c2cccs2)cc1C1CC1 +486241,O=C(Nc1cc2c(cc1)nc(N1CCOCC1)[nH]2)c1c(-c2ccccc2)[nH]nc1,387.1575,[M-H]-,20.0,val,O=C(Nc1ccc2nc(N3CCOCC3)[nH]c2c1)c1cn[nH]c1-c1ccccc1 +486242,O=C(Nc1cc2c(cc1)nc(N1CCOCC1)[nH]2)c1c(-c2ccccc2)[nH]nc1,387.1575,[M-H]-,20.0,val,O=C(Nc1ccc2nc(N3CCOCC3)[nH]c2c1)c1cn[nH]c1-c1ccccc1 +486243,O=C(Nc1cc2c(cc1)nc(N1CCOCC1)[nH]2)c1c(-c2ccccc2)[nH]nc1,387.1575,[M-H]-,60.0,val,O=C(Nc1ccc2nc(N3CCOCC3)[nH]c2c1)c1cn[nH]c1-c1ccccc1 +486244,O=C(Nc1cc2c(cc1)nc(N1CCOCC1)[nH]2)c1c(-c2ccccc2)[nH]nc1,387.1575,[M-H]-,20.0,val,O=C(Nc1ccc2nc(N3CCOCC3)[nH]c2c1)c1cn[nH]c1-c1ccccc1 +486245,O=C(Nc1cc2c(cc1)nc(N1CCOCC1)[nH]2)c1c(-c2ccccc2)[nH]nc1,387.1575,[M-H]-,45.0,val,O=C(Nc1ccc2nc(N3CCOCC3)[nH]c2c1)c1cn[nH]c1-c1ccccc1 +486246,O=C(Nc1cc2c(cc1)nc(N1CCOCC1)[nH]2)c1c(-c2ccccc2)[nH]nc1,387.1575,[M-H]-,60.0,val,O=C(Nc1ccc2nc(N3CCOCC3)[nH]c2c1)c1cn[nH]c1-c1ccccc1 +486247,O=C(Nc1cc2c(cc1)nc(N1CCOCC1)[nH]2)c1c(-c2ccccc2)[nH]nc1,387.1575,[M-H]-,20.0,val,O=C(Nc1ccc2nc(N3CCOCC3)[nH]c2c1)c1cn[nH]c1-c1ccccc1 +486248,O=C(Nc1cc2c(cc1)nc(N1CCOCC1)[nH]2)c1c(-c2ccccc2)[nH]nc1,387.1575,[M-H]-,45.0,val,O=C(Nc1ccc2nc(N3CCOCC3)[nH]c2c1)c1cn[nH]c1-c1ccccc1 +486249,O=C(Nc1cc2c(cc1)nc(N1CCOCC1)[nH]2)c1c(-c2ccccc2)[nH]nc1,423.13418,[M+Cl]-,20.0,val,O=C(Nc1ccc2nc(N3CCOCC3)[nH]c2c1)c1cn[nH]c1-c1ccccc1 +486250,O=C(Nc1cc2c(cc1)nc(N1CCOCC1)[nH]2)c1c(-c2ccccc2)[nH]nc1,423.13418,[M+Cl]-,20.0,val,O=C(Nc1ccc2nc(N3CCOCC3)[nH]c2c1)c1cn[nH]c1-c1ccccc1 +486251,O=C(Nc1cc2c(cc1)nc(N1CCOCC1)[nH]2)c1c(-c2ccccc2)[nH]nc1,423.13418,[M+Cl]-,60.0,val,O=C(Nc1ccc2nc(N3CCOCC3)[nH]c2c1)c1cn[nH]c1-c1ccccc1 +486252,O=C(Nc1cc2c(cc1)nc(N1CCOCC1)[nH]2)c1c(-c2ccccc2)[nH]nc1,423.13418,[M+Cl]-,15.0,val,O=C(Nc1ccc2nc(N3CCOCC3)[nH]c2c1)c1cn[nH]c1-c1ccccc1 +486253,O=C(Nc1cc2c(cc1)nc(N1CCOCC1)[nH]2)c1c(-c2ccccc2)[nH]nc1,423.13418,[M+Cl]-,20.0,val,O=C(Nc1ccc2nc(N3CCOCC3)[nH]c2c1)c1cn[nH]c1-c1ccccc1 +486254,O=C(Nc1cc2c(cc1)nc(N1CCOCC1)[nH]2)c1c(-c2ccccc2)[nH]nc1,433.16298,[M+FA]-,20.0,val,O=C(Nc1ccc2nc(N3CCOCC3)[nH]c2c1)c1cn[nH]c1-c1ccccc1 +486255,O=C(Nc1cc2c(cc1)nc(N1CCOCC1)[nH]2)c1c(-c2ccccc2)[nH]nc1,433.16298,[M+FA]-,20.0,val,O=C(Nc1ccc2nc(N3CCOCC3)[nH]c2c1)c1cn[nH]c1-c1ccccc1 +486256,O=C(Nc1cc2c(cc1)nc(N1CCOCC1)[nH]2)c1c(-c2ccccc2)[nH]nc1,433.16298,[M+FA]-,60.0,val,O=C(Nc1ccc2nc(N3CCOCC3)[nH]c2c1)c1cn[nH]c1-c1ccccc1 +486257,O=C(Nc1cc2c(cc1)nc(N1CCOCC1)[nH]2)c1c(-c2ccccc2)[nH]nc1,433.16298,[M+FA]-,15.0,val,O=C(Nc1ccc2nc(N3CCOCC3)[nH]c2c1)c1cn[nH]c1-c1ccccc1 +486258,O=C(Nc1cc2c(cc1)nc(N1CCOCC1)[nH]2)c1c(-c2ccccc2)[nH]nc1,433.16298,[M+FA]-,20.0,val,O=C(Nc1ccc2nc(N3CCOCC3)[nH]c2c1)c1cn[nH]c1-c1ccccc1 +486259,O=C(Nc1cc2c(cc1)nc(N1CCOCC1)[nH]2)c1c(-c2ccccc2)[nH]nc1,389.17205,[M+H]+,20.0,val,O=C(Nc1ccc2nc(N3CCOCC3)[nH]c2c1)c1cn[nH]c1-c1ccccc1 +486260,O=C(Nc1cc2c(cc1)nc(N1CCOCC1)[nH]2)c1c(-c2ccccc2)[nH]nc1,389.17205,[M+H]+,20.0,val,O=C(Nc1ccc2nc(N3CCOCC3)[nH]c2c1)c1cn[nH]c1-c1ccccc1 +486261,O=C(Nc1cc2c(cc1)nc(N1CCOCC1)[nH]2)c1c(-c2ccccc2)[nH]nc1,389.17205,[M+H]+,60.0,val,O=C(Nc1ccc2nc(N3CCOCC3)[nH]c2c1)c1cn[nH]c1-c1ccccc1 +486262,O=C(Nc1cc2c(cc1)nc(N1CCOCC1)[nH]2)c1c(-c2ccccc2)[nH]nc1,389.17205,[M+H]+,20.0,val,O=C(Nc1ccc2nc(N3CCOCC3)[nH]c2c1)c1cn[nH]c1-c1ccccc1 +486263,O=C(Nc1cc2c(cc1)nc(N1CCOCC1)[nH]2)c1c(-c2ccccc2)[nH]nc1,389.17205,[M+H]+,60.0,val,O=C(Nc1ccc2nc(N3CCOCC3)[nH]c2c1)c1cn[nH]c1-c1ccccc1 +486264,O=C(Nc1cc2c(cc1)nc(N1CCOCC1)[nH]2)c1c(-c2ccccc2)[nH]nc1,389.17205,[M+H]+,20.0,val,O=C(Nc1ccc2nc(N3CCOCC3)[nH]c2c1)c1cn[nH]c1-c1ccccc1 +486265,O=C(Cn1ncc2ccccc21)N1CCC(c2nc(-c3ccccn3)no2)CC1,389.17205,[M+H]+,20.0,val,O=C(Cn1ncc2ccccc21)N1CCC(c2nc(-c3ccccn3)no2)CC1 +486266,O=C(Cn1ncc2ccccc21)N1CCC(c2nc(-c3ccccn3)no2)CC1,389.17205,[M+H]+,20.0,val,O=C(Cn1ncc2ccccc21)N1CCC(c2nc(-c3ccccn3)no2)CC1 +486267,O=C(Cn1ncc2ccccc21)N1CCC(c2nc(-c3ccccn3)no2)CC1,389.17205,[M+H]+,60.0,val,O=C(Cn1ncc2ccccc21)N1CCC(c2nc(-c3ccccn3)no2)CC1 +486268,O=C(Cn1ncc2ccccc21)N1CCC(c2nc(-c3ccccn3)no2)CC1,389.17205,[M+H]+,30.0,val,O=C(Cn1ncc2ccccc21)N1CCC(c2nc(-c3ccccn3)no2)CC1 +486269,O=C(Cn1ncc2ccccc21)N1CCC(c2nc(-c3ccccn3)no2)CC1,389.17205,[M+H]+,20.0,val,O=C(Cn1ncc2ccccc21)N1CCC(c2nc(-c3ccccn3)no2)CC1 +486270,O=C(Cn1ncc2ccccc21)N1CCC(c2nc(-c3ccccn3)no2)CC1,389.17205,[M+H]+,60.0,val,O=C(Cn1ncc2ccccc21)N1CCC(c2nc(-c3ccccn3)no2)CC1 +486271,O=C(Cn1ncc2ccccc21)N1CCC(c2nc(-c3ccccn3)no2)CC1,389.17205,[M+H]+,30.0,val,O=C(Cn1ncc2ccccc21)N1CCC(c2nc(-c3ccccn3)no2)CC1 +486272,O=C(Cn1ncc2ccccc21)N1CCC(c2nc(-c3ccccn3)no2)CC1,389.17205,[M+H]+,20.0,val,O=C(Cn1ncc2ccccc21)N1CCC(c2nc(-c3ccccn3)no2)CC1 +486273,O=C(CCCc1nc(=O)c2ccccc2[nH]1)Nc1ccc(Cn2cncn2)cc1,387.1575,[M-H]-,20.0,val,O=C(CCCc1nc(=O)c2ccccc2[nH]1)Nc1ccc(Cn2cncn2)cc1 +486274,O=C(CCCc1nc(=O)c2ccccc2[nH]1)Nc1ccc(Cn2cncn2)cc1,387.1575,[M-H]-,20.0,val,O=C(CCCc1nc(=O)c2ccccc2[nH]1)Nc1ccc(Cn2cncn2)cc1 +486275,O=C(CCCc1nc(=O)c2ccccc2[nH]1)Nc1ccc(Cn2cncn2)cc1,387.1575,[M-H]-,30.0,val,O=C(CCCc1nc(=O)c2ccccc2[nH]1)Nc1ccc(Cn2cncn2)cc1 +486276,O=C(CCCc1nc(=O)c2ccccc2[nH]1)Nc1ccc(Cn2cncn2)cc1,387.1575,[M-H]-,60.0,val,O=C(CCCc1nc(=O)c2ccccc2[nH]1)Nc1ccc(Cn2cncn2)cc1 +486277,O=C(CCCc1nc(=O)c2ccccc2[nH]1)Nc1ccc(Cn2cncn2)cc1,387.1575,[M-H]-,20.0,val,O=C(CCCc1nc(=O)c2ccccc2[nH]1)Nc1ccc(Cn2cncn2)cc1 +486278,O=C(CCCc1nc(=O)c2ccccc2[nH]1)Nc1ccc(Cn2cncn2)cc1,387.1575,[M-H]-,45.0,val,O=C(CCCc1nc(=O)c2ccccc2[nH]1)Nc1ccc(Cn2cncn2)cc1 +486279,O=C(CCCc1nc(=O)c2ccccc2[nH]1)Nc1ccc(Cn2cncn2)cc1,387.1575,[M-H]-,60.0,val,O=C(CCCc1nc(=O)c2ccccc2[nH]1)Nc1ccc(Cn2cncn2)cc1 +486280,O=C(CCCc1nc(=O)c2ccccc2[nH]1)Nc1ccc(Cn2cncn2)cc1,387.1575,[M-H]-,20.0,val,O=C(CCCc1nc(=O)c2ccccc2[nH]1)Nc1ccc(Cn2cncn2)cc1 +486281,O=C(CCCc1nc(=O)c2ccccc2[nH]1)Nc1ccc(Cn2cncn2)cc1,423.13418,[M+Cl]-,20.0,val,O=C(CCCc1nc(=O)c2ccccc2[nH]1)Nc1ccc(Cn2cncn2)cc1 +486282,O=C(CCCc1nc(=O)c2ccccc2[nH]1)Nc1ccc(Cn2cncn2)cc1,423.13418,[M+Cl]-,20.0,val,O=C(CCCc1nc(=O)c2ccccc2[nH]1)Nc1ccc(Cn2cncn2)cc1 +486283,O=C(CCCc1nc(=O)c2ccccc2[nH]1)Nc1ccc(Cn2cncn2)cc1,423.13418,[M+Cl]-,60.0,val,O=C(CCCc1nc(=O)c2ccccc2[nH]1)Nc1ccc(Cn2cncn2)cc1 +486284,O=C(CCCc1nc(=O)c2ccccc2[nH]1)Nc1ccc(Cn2cncn2)cc1,423.13418,[M+Cl]-,15.0,val,O=C(CCCc1nc(=O)c2ccccc2[nH]1)Nc1ccc(Cn2cncn2)cc1 +486285,O=C(CCCc1nc(=O)c2ccccc2[nH]1)Nc1ccc(Cn2cncn2)cc1,423.13418,[M+Cl]-,20.0,val,O=C(CCCc1nc(=O)c2ccccc2[nH]1)Nc1ccc(Cn2cncn2)cc1 +486286,O=C(CCCc1nc(=O)c2ccccc2[nH]1)Nc1ccc(Cn2cncn2)cc1,389.17205,[M+H]+,20.0,val,O=C(CCCc1nc(=O)c2ccccc2[nH]1)Nc1ccc(Cn2cncn2)cc1 +486287,O=C(CCCc1nc(=O)c2ccccc2[nH]1)Nc1ccc(Cn2cncn2)cc1,389.17205,[M+H]+,20.0,val,O=C(CCCc1nc(=O)c2ccccc2[nH]1)Nc1ccc(Cn2cncn2)cc1 +486288,O=C(CCCc1nc(=O)c2ccccc2[nH]1)Nc1ccc(Cn2cncn2)cc1,389.17205,[M+H]+,15.0,val,O=C(CCCc1nc(=O)c2ccccc2[nH]1)Nc1ccc(Cn2cncn2)cc1 +486289,O=C(CCCc1nc(=O)c2ccccc2[nH]1)Nc1ccc(Cn2cncn2)cc1,389.17205,[M+H]+,60.0,val,O=C(CCCc1nc(=O)c2ccccc2[nH]1)Nc1ccc(Cn2cncn2)cc1 +486290,O=C(CCCc1nc(=O)c2ccccc2[nH]1)Nc1ccc(Cn2cncn2)cc1,389.17205,[M+H]+,30.0,val,O=C(CCCc1nc(=O)c2ccccc2[nH]1)Nc1ccc(Cn2cncn2)cc1 +486291,O=C(CCCc1nc(=O)c2ccccc2[nH]1)Nc1ccc(Cn2cncn2)cc1,389.17205,[M+H]+,20.0,val,O=C(CCCc1nc(=O)c2ccccc2[nH]1)Nc1ccc(Cn2cncn2)cc1 +486292,O=C(CCCc1nc(=O)c2ccccc2[nH]1)Nc1ccc(Cn2cncn2)cc1,389.17205,[M+H]+,20.0,val,O=C(CCCc1nc(=O)c2ccccc2[nH]1)Nc1ccc(Cn2cncn2)cc1 +486293,O=C(CCCc1nc(=O)c2ccccc2[nH]1)Nc1ccc(Cn2cncn2)cc1,389.17205,[M+H]+,60.0,val,O=C(CCCc1nc(=O)c2ccccc2[nH]1)Nc1ccc(Cn2cncn2)cc1 +486294,Cn1nnc(-c2ccc(OCC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)cc2)n1,419.14733,[M-H]-,20.0,val,Cn1nnc(-c2ccc(OCC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)cc2)n1 +486295,Cn1nnc(-c2ccc(OCC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)cc2)n1,419.14733,[M-H]-,20.0,val,Cn1nnc(-c2ccc(OCC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)cc2)n1 +486296,Cn1nnc(-c2ccc(OCC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)cc2)n1,419.14733,[M-H]-,60.0,val,Cn1nnc(-c2ccc(OCC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)cc2)n1 +486297,Cn1nnc(-c2ccc(OCC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)cc2)n1,419.14733,[M-H]-,30.0,val,Cn1nnc(-c2ccc(OCC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)cc2)n1 +486298,Cn1nnc(-c2ccc(OCC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)cc2)n1,419.14733,[M-H]-,20.0,val,Cn1nnc(-c2ccc(OCC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)cc2)n1 +486299,Cn1nnc(-c2ccc(OCC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)cc2)n1,421.16188,[M+H]+,20.0,val,Cn1nnc(-c2ccc(OCC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)cc2)n1 +486300,Cn1nnc(-c2ccc(OCC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)cc2)n1,421.16188,[M+H]+,20.0,val,Cn1nnc(-c2ccc(OCC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)cc2)n1 +486301,Cn1nnc(-c2ccc(OCC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)cc2)n1,421.16188,[M+H]+,60.0,val,Cn1nnc(-c2ccc(OCC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)cc2)n1 +486302,Cn1nnc(-c2ccc(OCC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)cc2)n1,421.16188,[M+H]+,30.0,val,Cn1nnc(-c2ccc(OCC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)cc2)n1 +486303,Cn1nnc(-c2ccc(OCC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)cc2)n1,421.16188,[M+H]+,20.0,val,Cn1nnc(-c2ccc(OCC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)cc2)n1 +486304,C[C@@H]1O[C@@H](Oc2c(O)c3c(c(O)c2)c(=O)c(O)c(-c2ccc(O)cc2)o3)[C@H](O)[C@H](O)[C@H]1O,447.09329,[M-H]-,20.0,val,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)cc4)oc3c2O)[C@H](O)[C@H](O)[C@H]1O +486305,C[C@@H]1O[C@@H](Oc2c(O)c3c(c(O)c2)c(=O)c(O)c(-c2ccc(O)cc2)o3)[C@H](O)[C@H](O)[C@H]1O,447.09329,[M-H]-,20.0,val,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)cc4)oc3c2O)[C@H](O)[C@H](O)[C@H]1O +486306,C[C@@H]1O[C@@H](Oc2c(O)c3c(c(O)c2)c(=O)c(O)c(-c2ccc(O)cc2)o3)[C@H](O)[C@H](O)[C@H]1O,447.09329,[M-H]-,60.0,val,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)cc4)oc3c2O)[C@H](O)[C@H](O)[C@H]1O +486307,C[C@@H]1O[C@@H](Oc2c(O)c3c(c(O)c2)c(=O)c(O)c(-c2ccc(O)cc2)o3)[C@H](O)[C@H](O)[C@H]1O,447.09329,[M-H]-,15.0,val,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)cc4)oc3c2O)[C@H](O)[C@H](O)[C@H]1O +486308,C[C@@H]1O[C@@H](Oc2c(O)c3c(c(O)c2)c(=O)c(O)c(-c2ccc(O)cc2)o3)[C@H](O)[C@H](O)[C@H]1O,447.09329,[M-H]-,20.0,val,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)cc4)oc3c2O)[C@H](O)[C@H](O)[C@H]1O +486309,C[C@@H]1O[C@@H](Oc2c(O)c3c(c(O)c2)c(=O)c(O)c(-c2ccc(O)cc2)o3)[C@H](O)[C@H](O)[C@H]1O,447.09329,[M-H]-,60.0,val,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)cc4)oc3c2O)[C@H](O)[C@H](O)[C@H]1O +486310,C[C@@H]1O[C@@H](Oc2c(O)c3c(c(O)c2)c(=O)c(O)c(-c2ccc(O)cc2)o3)[C@H](O)[C@H](O)[C@H]1O,447.09329,[M-H]-,15.0,val,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)cc4)oc3c2O)[C@H](O)[C@H](O)[C@H]1O +486311,C[C@@H]1O[C@@H](Oc2c(O)c3c(c(O)c2)c(=O)c(O)c(-c2ccc(O)cc2)o3)[C@H](O)[C@H](O)[C@H]1O,447.09329,[M-H]-,20.0,val,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)cc4)oc3c2O)[C@H](O)[C@H](O)[C@H]1O +486312,O=c1cc(-c2cc(O)c(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,447.09329,[M-H]-,20.0,val,O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12 +486313,O=c1cc(-c2cc(O)c(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,447.09329,[M-H]-,20.0,val,O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12 +486314,O=c1cc(-c2cc(O)c(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,447.09329,[M-H]-,60.0,val,O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12 +486315,O=c1cc(-c2cc(O)c(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,447.09329,[M-H]-,20.0,val,O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12 +486316,O=c1cc(-c2cc(O)c(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,447.09329,[M-H]-,45.0,val,O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12 +486317,O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,447.09329,[M-H]-,20.0,val,O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 +486318,O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,447.09329,[M-H]-,20.0,val,O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 +486319,O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,447.09329,[M-H]-,30.0,val,O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 +486320,O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,447.09329,[M-H]-,60.0,val,O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 +486321,O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,447.09329,[M-H]-,20.0,val,O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 +486322,O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,447.09329,[M-H]-,45.0,val,O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 +486323,O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,447.09329,[M-H]-,60.0,val,O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 +486324,O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,447.09329,[M-H]-,20.0,val,O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 +486325,C[C@@H]1O[C@@H](Oc2c(-c3cc(O)c(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O,447.09329,[M-H]-,20.0,val,C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O +486326,C[C@@H]1O[C@@H](Oc2c(-c3cc(O)c(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O,447.09329,[M-H]-,20.0,val,C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O +486327,C[C@@H]1O[C@@H](Oc2c(-c3cc(O)c(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O,447.09329,[M-H]-,60.0,val,C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O +486328,C[C@@H]1O[C@@H](Oc2c(-c3cc(O)c(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O,447.09329,[M-H]-,30.0,val,C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O +486329,C[C@@H]1O[C@@H](Oc2c(-c3cc(O)c(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O,447.09329,[M-H]-,20.0,val,C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O +486330,O=c1cc(-c2cc(O)c(O)cc2)oc2c1c(O)c([C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c(O)c2,447.09329,[M-H]-,20.0,val,O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12 +486331,O=c1cc(-c2cc(O)c(O)cc2)oc2c1c(O)c([C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c(O)c2,447.09329,[M-H]-,20.0,val,O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12 +486332,O=c1cc(-c2cc(O)c(O)cc2)oc2c1c(O)c([C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c(O)c2,447.09329,[M-H]-,60.0,val,O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12 +486333,O=c1cc(-c2cc(O)c(O)cc2)oc2c1c(O)c([C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c(O)c2,447.09329,[M-H]-,30.0,val,O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12 +486334,O=c1cc(-c2cc(O)c(O)cc2)oc2c1c(O)c([C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c(O)c2,447.09329,[M-H]-,20.0,val,O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12 +486335,O=c1cc(-c2cc(O)c(O)cc2)oc2c1c(O)c([C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c(O)c2,447.09329,[M-H]-,60.0,val,O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12 +486336,O=c1cc(-c2cc(O)c(O)cc2)oc2c1c(O)c([C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c(O)c2,447.09329,[M-H]-,30.0,val,O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12 +486337,O=c1cc(-c2cc(O)c(O)cc2)oc2c1c(O)c([C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c(O)c2,447.09329,[M-H]-,20.0,val,O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12 +486338,O=c1cc(-c2cc(O)c(O)cc2)oc2c1c(O)cc(O)c2[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,447.09329,[M-H]-,20.0,val,O=c1cc(-c2ccc(O)c(O)c2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12 +486339,O=c1cc(-c2cc(O)c(O)cc2)oc2c1c(O)cc(O)c2[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,447.09329,[M-H]-,20.0,val,O=c1cc(-c2ccc(O)c(O)c2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12 +486340,O=c1cc(-c2cc(O)c(O)cc2)oc2c1c(O)cc(O)c2[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,447.09329,[M-H]-,60.0,val,O=c1cc(-c2ccc(O)c(O)c2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12 +486341,O=c1cc(-c2cc(O)c(O)cc2)oc2c1c(O)cc(O)c2[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,447.09329,[M-H]-,30.0,val,O=c1cc(-c2ccc(O)c(O)c2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12 +486342,O=c1cc(-c2cc(O)c(O)cc2)oc2c1c(O)cc(O)c2[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,447.09329,[M-H]-,20.0,val,O=c1cc(-c2ccc(O)c(O)c2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12 +486343,O=c1cc(-c2cc(O)c(O)cc2)oc2c1c(O)cc(O)c2[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,483.06996,[M+Cl]-,20.0,val,O=c1cc(-c2ccc(O)c(O)c2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12 +486344,O=c1cc(-c2cc(O)c(O)cc2)oc2c1c(O)cc(O)c2[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,483.06996,[M+Cl]-,20.0,val,O=c1cc(-c2ccc(O)c(O)c2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12 +486345,O=c1cc(-c2cc(O)c(O)cc2)oc2c1c(O)cc(O)c2[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,483.06996,[M+Cl]-,60.0,val,O=c1cc(-c2ccc(O)c(O)c2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12 +486346,O=c1cc(-c2cc(O)c(O)cc2)oc2c1c(O)cc(O)c2[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,483.06996,[M+Cl]-,15.0,val,O=c1cc(-c2ccc(O)c(O)c2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12 +486347,O=c1cc(-c2cc(O)c(O)cc2)oc2c1c(O)cc(O)c2[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,483.06996,[M+Cl]-,20.0,val,O=c1cc(-c2ccc(O)c(O)c2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12 +486348,O=c1cc(-c2cc(O)c(O)cc2)oc2c1c(O)cc(O)c2[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,449.10784,[M+H]+,20.0,val,O=c1cc(-c2ccc(O)c(O)c2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12 +486349,O=c1cc(-c2cc(O)c(O)cc2)oc2c1c(O)cc(O)c2[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,449.10784,[M+H]+,20.0,val,O=c1cc(-c2ccc(O)c(O)c2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12 +486350,O=c1cc(-c2cc(O)c(O)cc2)oc2c1c(O)cc(O)c2[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,449.10784,[M+H]+,60.0,val,O=c1cc(-c2ccc(O)c(O)c2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12 +486351,O=c1cc(-c2cc(O)c(O)cc2)oc2c1c(O)cc(O)c2[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,449.10784,[M+H]+,15.0,val,O=c1cc(-c2ccc(O)c(O)c2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12 +486352,O=c1cc(-c2cc(O)c(O)cc2)oc2c1c(O)cc(O)c2[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,449.10784,[M+H]+,20.0,val,O=c1cc(-c2ccc(O)c(O)c2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12 +486353,O=c1cc(-c2cc(O)c(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,449.10784,[M+H]+,20.0,val,O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12 +486354,O=c1cc(-c2cc(O)c(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,449.10784,[M+H]+,20.0,val,O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12 +486355,O=c1cc(-c2cc(O)c(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,449.10784,[M+H]+,60.0,val,O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12 +486356,C[C@@H]1O[C@@H](Oc2c(O)c3c(c(O)c2)c(=O)c(O)c(-c2ccc(O)cc2)o3)[C@H](O)[C@H](O)[C@H]1O,449.10784,[M+H]+,20.0,val,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)cc4)oc3c2O)[C@H](O)[C@H](O)[C@H]1O +486357,C[C@@H]1O[C@@H](Oc2c(O)c3c(c(O)c2)c(=O)c(O)c(-c2ccc(O)cc2)o3)[C@H](O)[C@H](O)[C@H]1O,449.10784,[M+H]+,20.0,val,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)cc4)oc3c2O)[C@H](O)[C@H](O)[C@H]1O +486358,C[C@@H]1O[C@@H](Oc2c(O)c3c(c(O)c2)c(=O)c(O)c(-c2ccc(O)cc2)o3)[C@H](O)[C@H](O)[C@H]1O,449.10784,[M+H]+,15.0,val,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)cc4)oc3c2O)[C@H](O)[C@H](O)[C@H]1O +486359,C[C@@H]1O[C@@H](Oc2c(O)c3c(c(O)c2)c(=O)c(O)c(-c2ccc(O)cc2)o3)[C@H](O)[C@H](O)[C@H]1O,449.10784,[M+H]+,60.0,val,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)cc4)oc3c2O)[C@H](O)[C@H](O)[C@H]1O +486360,C[C@@H]1O[C@@H](Oc2c(O)c3c(c(O)c2)c(=O)c(O)c(-c2ccc(O)cc2)o3)[C@H](O)[C@H](O)[C@H]1O,449.10784,[M+H]+,20.0,val,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)cc4)oc3c2O)[C@H](O)[C@H](O)[C@H]1O +486361,O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,449.10784,[M+H]+,20.0,val,O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 +486362,O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,449.10784,[M+H]+,20.0,val,O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 +486363,O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,449.10784,[M+H]+,60.0,val,O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 +486364,O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,449.10784,[M+H]+,15.0,val,O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 +486365,O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,449.10784,[M+H]+,20.0,val,O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 +486366,C[C@@H]1O[C@@H](Oc2c(-c3cc(O)c(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O,471.08978,[M+Na]+,20.0,val,C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O +486367,C[C@@H]1O[C@@H](Oc2c(-c3cc(O)c(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O,471.08978,[M+Na]+,20.0,val,C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O +486368,C[C@@H]1O[C@@H](Oc2c(-c3cc(O)c(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O,471.08978,[M+Na]+,60.0,val,C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O +486369,C[C@@H]1O[C@@H](Oc2c(-c3cc(O)c(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O,471.08978,[M+Na]+,20.0,val,C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O +486370,C[C@@H]1O[C@@H](Oc2c(-c3cc(O)c(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O,471.08978,[M+Na]+,45.0,val,C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O +486371,C[C@@H]1O[C@@H](Oc2c(-c3cc(O)c(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O,471.08978,[M+Na]+,60.0,val,C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O +486372,C[C@@H]1O[C@@H](Oc2c(-c3cc(O)c(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O,471.08978,[M+Na]+,20.0,val,C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O +486373,C[C@@H]1O[C@@H](Oc2c(-c3cc(O)c(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O,471.08978,[M+Na]+,45.0,val,C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O +486374,O=c1cc(-c2cc(O)c(O)cc2)oc2c1c(O)c([C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c(O)c2,449.10784,[M+H]+,20.0,val,O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12 +486375,O=c1cc(-c2cc(O)c(O)cc2)oc2c1c(O)c([C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c(O)c2,449.10784,[M+H]+,20.0,val,O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12 +486376,O=c1cc(-c2cc(O)c(O)cc2)oc2c1c(O)c([C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c(O)c2,449.10784,[M+H]+,60.0,val,O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12 +486377,O=c1cc(-c2cc(O)c(O)cc2)oc2c1c(O)c([C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c(O)c2,449.10784,[M+H]+,30.0,val,O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12 +486378,O=c1cc(-c2cc(O)c(O)cc2)oc2c1c(O)c([C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c(O)c2,449.10784,[M+H]+,20.0,val,O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12 +486379,O=c1cc(-c2cc(O)c(O)cc2)oc2c1c(O)c([C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c(O)c2,449.10784,[M+H]+,60.0,val,O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12 +486380,O=c1cc(-c2cc(O)c(O)cc2)oc2c1c(O)c([C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c(O)c2,449.10784,[M+H]+,30.0,val,O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12 +486381,O=c1cc(-c2cc(O)c(O)cc2)oc2c1c(O)c([C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c(O)c2,449.10784,[M+H]+,20.0,val,O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12 +486382,COc1c(-c2cc(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2)oc2cc(O)cc(O)c2c1=O,447.09329,[M-H]-,20.0,val,COc1c(-c2ccc(O)c(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c2)oc2cc(O)cc(O)c2c1=O +486383,COc1c(-c2cc(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2)oc2cc(O)cc(O)c2c1=O,447.09329,[M-H]-,20.0,val,COc1c(-c2ccc(O)c(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c2)oc2cc(O)cc(O)c2c1=O +486384,COc1c(-c2cc(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2)oc2cc(O)cc(O)c2c1=O,447.09329,[M-H]-,60.0,val,COc1c(-c2ccc(O)c(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c2)oc2cc(O)cc(O)c2c1=O +486385,COc1c(-c2cc(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2)oc2cc(O)cc(O)c2c1=O,447.09329,[M-H]-,30.0,val,COc1c(-c2ccc(O)c(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c2)oc2cc(O)cc(O)c2c1=O +486386,COc1c(-c2cc(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2)oc2cc(O)cc(O)c2c1=O,447.09329,[M-H]-,20.0,val,COc1c(-c2ccc(O)c(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c2)oc2cc(O)cc(O)c2c1=O +486387,O=c1c(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,447.09329,[M-H]-,20.0,val,O=c1c(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 +486388,O=c1c(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,447.09329,[M-H]-,20.0,val,O=c1c(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 +486389,O=c1c(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,447.09329,[M-H]-,60.0,val,O=c1c(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 +486390,O=c1c(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,447.09329,[M-H]-,20.0,val,O=c1c(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 +486391,O=c1c(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,447.09329,[M-H]-,45.0,val,O=c1c(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 +486392,O=c1cc(-c2cc(O)c(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,447.09329,[M-H]-,20.0,val,O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12 +486393,O=c1cc(-c2cc(O)c(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,447.09329,[M-H]-,20.0,val,O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12 +486394,O=c1cc(-c2cc(O)c(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,447.09329,[M-H]-,60.0,val,O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12 +486395,O=c1cc(-c2cc(O)c(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,447.09329,[M-H]-,20.0,val,O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12 +486396,O=c1cc(-c2cc(O)c(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,447.09329,[M-H]-,45.0,val,O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12 +486397,O=c1cc(-c2cc(O)c(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,483.06996,[M+Cl]-,20.0,val,O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12 +486398,O=c1cc(-c2cc(O)c(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,483.06996,[M+Cl]-,20.0,val,O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12 +486399,O=c1cc(-c2cc(O)c(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,483.06996,[M+Cl]-,60.0,val,O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12 +486400,O=c1cc(-c2cc(O)c(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,483.06996,[M+Cl]-,30.0,val,O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12 +486401,O=c1cc(-c2cc(O)c(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,483.06996,[M+Cl]-,20.0,val,O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12 +486402,O=c1cc(-c2cc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)oc2cc(O)cc(O)c12,447.09329,[M-H]-,20.0,val,O=c1cc(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c2)oc2cc(O)cc(O)c12 +486403,O=c1cc(-c2cc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)oc2cc(O)cc(O)c12,447.09329,[M-H]-,20.0,val,O=c1cc(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c2)oc2cc(O)cc(O)c12 +486404,O=c1cc(-c2cc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)oc2cc(O)cc(O)c12,447.09329,[M-H]-,60.0,val,O=c1cc(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c2)oc2cc(O)cc(O)c12 +486405,O=c1cc(-c2cc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)oc2cc(O)cc(O)c12,447.09329,[M-H]-,30.0,val,O=c1cc(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c2)oc2cc(O)cc(O)c12 +486406,O=c1cc(-c2cc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)oc2cc(O)cc(O)c12,447.09329,[M-H]-,20.0,val,O=c1cc(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c2)oc2cc(O)cc(O)c12 +486407,O=c1cc(-c2cc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)oc2cc(O)cc(O)c12,447.09329,[M-H]-,60.0,val,O=c1cc(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c2)oc2cc(O)cc(O)c12 +486408,O=c1cc(-c2cc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)oc2cc(O)cc(O)c12,447.09329,[M-H]-,30.0,val,O=c1cc(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c2)oc2cc(O)cc(O)c12 +486409,O=c1cc(-c2cc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)oc2cc(O)cc(O)c12,447.09329,[M-H]-,20.0,val,O=c1cc(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c2)oc2cc(O)cc(O)c12 +486410,O=c1cc(-c2cc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)oc2cc(O)cc(O)c12,483.06996,[M+Cl]-,20.0,val,O=c1cc(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c2)oc2cc(O)cc(O)c12 +486411,O=c1cc(-c2cc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)oc2cc(O)cc(O)c12,483.06996,[M+Cl]-,20.0,val,O=c1cc(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c2)oc2cc(O)cc(O)c12 +486412,O=c1cc(-c2cc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)oc2cc(O)cc(O)c12,483.06996,[M+Cl]-,60.0,val,O=c1cc(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c2)oc2cc(O)cc(O)c12 +486413,O=c1cc(-c2cc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)oc2cc(O)cc(O)c12,483.06996,[M+Cl]-,15.0,val,O=c1cc(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c2)oc2cc(O)cc(O)c12 +486414,O=c1cc(-c2cc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)oc2cc(O)cc(O)c12,483.06996,[M+Cl]-,20.0,val,O=c1cc(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c2)oc2cc(O)cc(O)c12 +486415,C[C@@H]1O[C@@H](Oc2c(-c3cc(O)c(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O,447.09329,[M-H]-,20.0,val,C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O +486416,C[C@@H]1O[C@@H](Oc2c(-c3cc(O)c(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O,447.09329,[M-H]-,20.0,val,C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O +486417,C[C@@H]1O[C@@H](Oc2c(-c3cc(O)c(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O,447.09329,[M-H]-,60.0,val,C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O +486418,C[C@@H]1O[C@@H](Oc2c(-c3cc(O)c(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O,447.09329,[M-H]-,30.0,val,C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O +486419,C[C@@H]1O[C@@H](Oc2c(-c3cc(O)c(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O,447.09329,[M-H]-,20.0,val,C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O +486420,C[C@@H]1O[C@@H](Oc2c(-c3cc(O)c(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O,447.09329,[M-H]-,60.0,val,C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O +486421,C[C@@H]1O[C@@H](Oc2c(-c3cc(O)c(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O,447.09329,[M-H]-,30.0,val,C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O +486422,C[C@@H]1O[C@@H](Oc2c(-c3cc(O)c(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O,447.09329,[M-H]-,20.0,val,C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O +486423,O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,447.09329,[M-H]-,20.0,val,O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12 +486424,O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,447.09329,[M-H]-,20.0,val,O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12 +486425,O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,447.09329,[M-H]-,60.0,val,O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12 +486426,O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,447.09329,[M-H]-,20.0,val,O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12 +486427,O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,447.09329,[M-H]-,45.0,val,O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12 +486428,COc1c(O)cc(/C=C/C(=O)O[C@H](C(=O)O)[C@](O)(Cc2cc(O)c(O)cc2)C(=O)O)cc1,447.09329,[M-H]-,20.0,val,COc1ccc(/C=C/C(=O)O[C@H](C(=O)O)[C@](O)(Cc2ccc(O)c(O)c2)C(=O)O)cc1O +486429,COc1c(O)cc(/C=C/C(=O)O[C@H](C(=O)O)[C@](O)(Cc2cc(O)c(O)cc2)C(=O)O)cc1,447.09329,[M-H]-,20.0,val,COc1ccc(/C=C/C(=O)O[C@H](C(=O)O)[C@](O)(Cc2ccc(O)c(O)c2)C(=O)O)cc1O +486430,COc1c(O)cc(/C=C/C(=O)O[C@H](C(=O)O)[C@](O)(Cc2cc(O)c(O)cc2)C(=O)O)cc1,447.09329,[M-H]-,60.0,val,COc1ccc(/C=C/C(=O)O[C@H](C(=O)O)[C@](O)(Cc2ccc(O)c(O)c2)C(=O)O)cc1O +486431,COc1c(O)cc(/C=C/C(=O)O[C@H](C(=O)O)[C@](O)(Cc2cc(O)c(O)cc2)C(=O)O)cc1,447.09329,[M-H]-,15.0,val,COc1ccc(/C=C/C(=O)O[C@H](C(=O)O)[C@](O)(Cc2ccc(O)c(O)c2)C(=O)O)cc1O +486432,COc1c(O)cc(/C=C/C(=O)O[C@H](C(=O)O)[C@](O)(Cc2cc(O)c(O)cc2)C(=O)O)cc1,447.09329,[M-H]-,20.0,val,COc1ccc(/C=C/C(=O)O[C@H](C(=O)O)[C@](O)(Cc2ccc(O)c(O)c2)C(=O)O)cc1O +486433,COc1c(O)cc(/C=C/C(=O)O[C@H](C(=O)O)[C@](O)(Cc2cc(O)c(O)cc2)C(=O)O)cc1,447.09329,[M-H]-,60.0,val,COc1ccc(/C=C/C(=O)O[C@H](C(=O)O)[C@](O)(Cc2ccc(O)c(O)c2)C(=O)O)cc1O +486434,COc1c(O)cc(/C=C/C(=O)O[C@H](C(=O)O)[C@](O)(Cc2cc(O)c(O)cc2)C(=O)O)cc1,447.09329,[M-H]-,15.0,val,COc1ccc(/C=C/C(=O)O[C@H](C(=O)O)[C@](O)(Cc2ccc(O)c(O)c2)C(=O)O)cc1O +486435,COc1c(O)cc(/C=C/C(=O)O[C@H](C(=O)O)[C@](O)(Cc2cc(O)c(O)cc2)C(=O)O)cc1,447.09329,[M-H]-,20.0,val,COc1ccc(/C=C/C(=O)O[C@H](C(=O)O)[C@](O)(Cc2ccc(O)c(O)c2)C(=O)O)cc1O +486436,COc1c(O)ccc(/C=C/C(=O)O[C@H](C(=O)O)[C@](O)(Cc2cc(O)c(O)cc2)C(=O)O)c1,447.09329,[M-H]-,20.0,val,COc1cc(/C=C/C(=O)O[C@H](C(=O)O)[C@](O)(Cc2ccc(O)c(O)c2)C(=O)O)ccc1O +486437,COc1c(O)ccc(/C=C/C(=O)O[C@H](C(=O)O)[C@](O)(Cc2cc(O)c(O)cc2)C(=O)O)c1,447.09329,[M-H]-,20.0,val,COc1cc(/C=C/C(=O)O[C@H](C(=O)O)[C@](O)(Cc2ccc(O)c(O)c2)C(=O)O)ccc1O +486438,COc1c(O)ccc(/C=C/C(=O)O[C@H](C(=O)O)[C@](O)(Cc2cc(O)c(O)cc2)C(=O)O)c1,447.09329,[M-H]-,60.0,val,COc1cc(/C=C/C(=O)O[C@H](C(=O)O)[C@](O)(Cc2ccc(O)c(O)c2)C(=O)O)ccc1O +486439,COc1c(O)ccc(/C=C/C(=O)O[C@H](C(=O)O)[C@](O)(Cc2cc(O)c(O)cc2)C(=O)O)c1,447.09329,[M-H]-,15.0,val,COc1cc(/C=C/C(=O)O[C@H](C(=O)O)[C@](O)(Cc2ccc(O)c(O)c2)C(=O)O)ccc1O +486440,COc1c(O)ccc(/C=C/C(=O)O[C@H](C(=O)O)[C@](O)(Cc2cc(O)c(O)cc2)C(=O)O)c1,447.09329,[M-H]-,20.0,val,COc1cc(/C=C/C(=O)O[C@H](C(=O)O)[C@](O)(Cc2ccc(O)c(O)c2)C(=O)O)ccc1O +486441,O=c1cc(-c2cc(O)c(O)cc2)oc2c1c(O)cc(O)c2C1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,447.09329,[M-H]-,30.0,val,O=c1cc(-c2ccc(O)c(O)c2)oc2c(C3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12 +486442,O=c1cc(-c2cc(O)c(O)cc2)oc2c1c(O)cc(O)c2C1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,447.09329,[M-H]-,30.0,val,O=c1cc(-c2ccc(O)c(O)c2)oc2c(C3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12 +486443,O=c1cc(-c2cc(O)c(O)cc2)oc2c1c(O)cc(O)c2C1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,447.09329,[M-H]-,20.0,val,O=c1cc(-c2ccc(O)c(O)c2)oc2c(C3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12 +486444,O=c1cc(-c2cc(O)c(O)cc2)oc2c1c(O)cc(O)c2C1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,447.09329,[M-H]-,60.0,val,O=c1cc(-c2ccc(O)c(O)c2)oc2c(C3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12 +486445,O=c1cc(-c2cc(O)c(O)cc2)oc2c1c(O)cc(O)c2C1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,447.09329,[M-H]-,30.0,val,O=c1cc(-c2ccc(O)c(O)c2)oc2c(C3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12 +486446,O=c1cc(-c2cc(O)c(O)cc2)oc2c1c(O)cc(O)c2C1OC(CO)C(O)C(O)C1O,447.09329,[M-H]-,20.0,val,O=c1cc(-c2ccc(O)c(O)c2)oc2c(C3OC(CO)C(O)C(O)C3O)c(O)cc(O)c12 +486447,O=c1cc(-c2cc(O)c(O)cc2)oc2c1c(O)cc(O)c2C1OC(CO)C(O)C(O)C1O,447.09329,[M-H]-,20.0,val,O=c1cc(-c2ccc(O)c(O)c2)oc2c(C3OC(CO)C(O)C(O)C3O)c(O)cc(O)c12 +486448,O=c1cc(-c2cc(O)c(O)cc2)oc2c1c(O)cc(O)c2C1OC(CO)C(O)C(O)C1O,447.09329,[M-H]-,60.0,val,O=c1cc(-c2ccc(O)c(O)c2)oc2c(C3OC(CO)C(O)C(O)C3O)c(O)cc(O)c12 +486449,O=c1cc(-c2cc(O)c(O)cc2)oc2c1c(O)cc(O)c2C1OC(CO)C(O)C(O)C1O,447.09329,[M-H]-,30.0,val,O=c1cc(-c2ccc(O)c(O)c2)oc2c(C3OC(CO)C(O)C(O)C3O)c(O)cc(O)c12 +486450,O=c1cc(-c2cc(O)c(O)cc2)oc2c1c(O)cc(O)c2C1OC(CO)C(O)C(O)C1O,447.09329,[M-H]-,20.0,val,O=c1cc(-c2ccc(O)c(O)c2)oc2c(C3OC(CO)C(O)C(O)C3O)c(O)cc(O)c12 +486451,O=c1cc(-c2cc(O)c(O)cc2)oc2c1c(O)cc(O)c2C1OC(CO)C(O)C(O)C1O,493.09876,[M+FA]-,30.0,val,O=c1cc(-c2ccc(O)c(O)c2)oc2c(C3OC(CO)C(O)C(O)C3O)c(O)cc(O)c12 +486452,O=c1cc(-c2cc(O)c(O)cc2)oc2c1c(O)cc(O)c2C1OC(CO)C(O)C(O)C1O,493.09876,[M+FA]-,30.0,val,O=c1cc(-c2ccc(O)c(O)c2)oc2c(C3OC(CO)C(O)C(O)C3O)c(O)cc(O)c12 +486453,O=c1cc(-c2cc(O)c(O)cc2)oc2c1c(O)cc(O)c2C1OC(CO)C(O)C(O)C1O,493.09876,[M+FA]-,30.0,val,O=c1cc(-c2ccc(O)c(O)c2)oc2c(C3OC(CO)C(O)C(O)C3O)c(O)cc(O)c12 +486454,O=c1cc(-c2cc(O)c(O)cc2)oc2c1c(O)c(C1OC(CO)C(O)C(O)C1O)c(O)c2,447.09329,[M-H]-,20.0,val,O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12 +486455,O=c1cc(-c2cc(O)c(O)cc2)oc2c1c(O)c(C1OC(CO)C(O)C(O)C1O)c(O)c2,447.09329,[M-H]-,20.0,val,O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12 +486456,O=c1cc(-c2cc(O)c(O)cc2)oc2c1c(O)c(C1OC(CO)C(O)C(O)C1O)c(O)c2,447.09329,[M-H]-,60.0,val,O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12 +486457,O=c1cc(-c2cc(O)c(O)cc2)oc2c1c(O)c(C1OC(CO)C(O)C(O)C1O)c(O)c2,447.09329,[M-H]-,30.0,val,O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12 +486458,O=c1cc(-c2cc(O)c(O)cc2)oc2c1c(O)c(C1OC(CO)C(O)C(O)C1O)c(O)c2,447.09329,[M-H]-,20.0,val,O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12 +486459,O=c1cc(-c2cc(O)c(O)cc2)oc2c1c(O)c(C1OC(CO)C(O)C(O)C1O)c(O)c2,447.09329,[M-H]-,60.0,val,O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12 +486460,O=c1cc(-c2cc(O)c(O)cc2)oc2c1c(O)c(C1OC(CO)C(O)C(O)C1O)c(O)c2,447.09329,[M-H]-,30.0,val,O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12 +486461,O=c1cc(-c2cc(O)c(O)cc2)oc2c1c(O)c(C1OC(CO)C(O)C(O)C1O)c(O)c2,447.09329,[M-H]-,20.0,val,O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12 +486462,O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,447.09329,[M-H]-,20.0,val,O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 +486463,O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,447.09329,[M-H]-,20.0,val,O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 +486464,O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,447.09329,[M-H]-,60.0,val,O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 +486465,O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,447.09329,[M-H]-,20.0,val,O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 +486466,O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,447.09329,[M-H]-,45.0,val,O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 +486467,O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,449.10784,[M+H]+,30.0,val,O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 +486468,O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,449.10784,[M+H]+,30.0,val,O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 +486469,O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,449.10784,[M+H]+,20.0,val,O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 +486470,O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,449.10784,[M+H]+,60.0,val,O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 +486471,O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,449.10784,[M+H]+,30.0,val,O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 +486472,O=c1cc(-c2cc(O)c(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,449.10784,[M+H]+,20.0,val,O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12 +486473,O=c1cc(-c2cc(O)c(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,449.10784,[M+H]+,20.0,val,O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12 +486474,O=c1cc(-c2cc(O)c(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,449.10784,[M+H]+,60.0,val,O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12 +486475,O=c1cc(-c2cc(O)c(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,449.10784,[M+H]+,30.0,val,O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12 +486476,O=c1cc(-c2cc(O)c(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,449.10784,[M+H]+,20.0,val,O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12 +486477,O=c1cc(-c2cc(O)c(O)cc2)oc2c1c(O)cc(O)c2C1OC(CO)C(O)C(O)C1O,449.10784,[M+H]+,20.0,val,O=c1cc(-c2ccc(O)c(O)c2)oc2c(C3OC(CO)C(O)C(O)C3O)c(O)cc(O)c12 +486478,O=c1cc(-c2cc(O)c(O)cc2)oc2c1c(O)cc(O)c2C1OC(CO)C(O)C(O)C1O,449.10784,[M+H]+,20.0,val,O=c1cc(-c2ccc(O)c(O)c2)oc2c(C3OC(CO)C(O)C(O)C3O)c(O)cc(O)c12 +486479,O=c1cc(-c2cc(O)c(O)cc2)oc2c1c(O)cc(O)c2C1OC(CO)C(O)C(O)C1O,449.10784,[M+H]+,60.0,val,O=c1cc(-c2ccc(O)c(O)c2)oc2c(C3OC(CO)C(O)C(O)C3O)c(O)cc(O)c12 +486480,O=c1cc(-c2cc(O)c(O)cc2)oc2c1c(O)cc(O)c2C1OC(CO)C(O)C(O)C1O,449.10784,[M+H]+,30.0,val,O=c1cc(-c2ccc(O)c(O)c2)oc2c(C3OC(CO)C(O)C(O)C3O)c(O)cc(O)c12 +486481,O=c1cc(-c2cc(O)c(O)cc2)oc2c1c(O)cc(O)c2C1OC(CO)C(O)C(O)C1O,449.10784,[M+H]+,20.0,val,O=c1cc(-c2ccc(O)c(O)c2)oc2c(C3OC(CO)C(O)C(O)C3O)c(O)cc(O)c12 +486482,O=c1cc(-c2cc(O)c(O)cc2)oc2c1c(O)cc(O)c2C1OC(CO)C(O)C(O)C1O,449.10784,[M+H]+,60.0,val,O=c1cc(-c2ccc(O)c(O)c2)oc2c(C3OC(CO)C(O)C(O)C3O)c(O)cc(O)c12 +486483,O=c1cc(-c2cc(O)c(O)cc2)oc2c1c(O)cc(O)c2C1OC(CO)C(O)C(O)C1O,449.10784,[M+H]+,30.0,val,O=c1cc(-c2ccc(O)c(O)c2)oc2c(C3OC(CO)C(O)C(O)C3O)c(O)cc(O)c12 +486484,O=c1cc(-c2cc(O)c(O)cc2)oc2c1c(O)cc(O)c2C1OC(CO)C(O)C(O)C1O,449.10784,[M+H]+,20.0,val,O=c1cc(-c2ccc(O)c(O)c2)oc2c(C3OC(CO)C(O)C(O)C3O)c(O)cc(O)c12 +486485,COc1c(-c2cc(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2)oc2cc(O)cc(O)c2c1=O,449.10784,[M+H]+,20.0,val,COc1c(-c2ccc(O)c(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c2)oc2cc(O)cc(O)c2c1=O +486486,COc1c(-c2cc(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2)oc2cc(O)cc(O)c2c1=O,449.10784,[M+H]+,20.0,val,COc1c(-c2ccc(O)c(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c2)oc2cc(O)cc(O)c2c1=O +486487,COc1c(-c2cc(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2)oc2cc(O)cc(O)c2c1=O,449.10784,[M+H]+,60.0,val,COc1c(-c2ccc(O)c(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c2)oc2cc(O)cc(O)c2c1=O +486488,COc1c(-c2cc(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2)oc2cc(O)cc(O)c2c1=O,449.10784,[M+H]+,30.0,val,COc1c(-c2ccc(O)c(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c2)oc2cc(O)cc(O)c2c1=O +486489,COc1c(-c2cc(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2)oc2cc(O)cc(O)c2c1=O,449.10784,[M+H]+,20.0,val,COc1c(-c2ccc(O)c(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c2)oc2cc(O)cc(O)c2c1=O +486490,COc1c(-c2cc(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2)oc2cc(O)cc(O)c2c1=O,449.10784,[M+H]+,60.0,val,COc1c(-c2ccc(O)c(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c2)oc2cc(O)cc(O)c2c1=O +486491,COc1c(-c2cc(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2)oc2cc(O)cc(O)c2c1=O,449.10784,[M+H]+,30.0,val,COc1c(-c2ccc(O)c(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c2)oc2cc(O)cc(O)c2c1=O +486492,COc1c(-c2cc(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2)oc2cc(O)cc(O)c2c1=O,449.10784,[M+H]+,20.0,val,COc1c(-c2ccc(O)c(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c2)oc2cc(O)cc(O)c2c1=O +486493,COc1c(O)ccc(/C=C/C(=O)O[C@H](C(=O)O)[C@](O)(Cc2cc(O)c(O)cc2)C(=O)O)c1,466.13438,[M+NH4]+,20.0,val,COc1cc(/C=C/C(=O)O[C@H](C(=O)O)[C@](O)(Cc2ccc(O)c(O)c2)C(=O)O)ccc1O +486494,COc1c(O)ccc(/C=C/C(=O)O[C@H](C(=O)O)[C@](O)(Cc2cc(O)c(O)cc2)C(=O)O)c1,466.13438,[M+NH4]+,20.0,val,COc1cc(/C=C/C(=O)O[C@H](C(=O)O)[C@](O)(Cc2ccc(O)c(O)c2)C(=O)O)ccc1O +486495,COc1c(O)ccc(/C=C/C(=O)O[C@H](C(=O)O)[C@](O)(Cc2cc(O)c(O)cc2)C(=O)O)c1,466.13438,[M+NH4]+,60.0,val,COc1cc(/C=C/C(=O)O[C@H](C(=O)O)[C@](O)(Cc2ccc(O)c(O)c2)C(=O)O)ccc1O +486496,COc1c(O)ccc(/C=C/C(=O)O[C@H](C(=O)O)[C@](O)(Cc2cc(O)c(O)cc2)C(=O)O)c1,466.13438,[M+NH4]+,20.0,val,COc1cc(/C=C/C(=O)O[C@H](C(=O)O)[C@](O)(Cc2ccc(O)c(O)c2)C(=O)O)ccc1O +486497,COc1c(O)ccc(/C=C/C(=O)O[C@H](C(=O)O)[C@](O)(Cc2cc(O)c(O)cc2)C(=O)O)c1,466.13438,[M+NH4]+,45.0,val,COc1cc(/C=C/C(=O)O[C@H](C(=O)O)[C@](O)(Cc2ccc(O)c(O)c2)C(=O)O)ccc1O +486498,O=c1c(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,449.10784,[M+H]+,20.0,val,O=c1c(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 +486499,O=c1c(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,449.10784,[M+H]+,20.0,val,O=c1c(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 +486500,O=c1c(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,449.10784,[M+H]+,60.0,val,O=c1c(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 +486501,O=c1c(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,449.10784,[M+H]+,15.0,val,O=c1c(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 +486502,O=c1c(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,449.10784,[M+H]+,20.0,val,O=c1c(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 +486503,O=c1c(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,449.10784,[M+H]+,60.0,val,O=c1c(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 +486504,O=c1c(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,449.10784,[M+H]+,15.0,val,O=c1c(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 +486505,O=c1c(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,449.10784,[M+H]+,20.0,val,O=c1c(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 +486506,O=c1cc(-c2cc(O)c(O)cc2)oc2c1c(O)cc(O)c2C1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,449.10784,[M+H]+,20.0,val,O=c1cc(-c2ccc(O)c(O)c2)oc2c(C3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12 +486507,O=c1cc(-c2cc(O)c(O)cc2)oc2c1c(O)cc(O)c2C1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,449.10784,[M+H]+,20.0,val,O=c1cc(-c2ccc(O)c(O)c2)oc2c(C3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12 +486508,O=c1cc(-c2cc(O)c(O)cc2)oc2c1c(O)cc(O)c2C1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,449.10784,[M+H]+,60.0,val,O=c1cc(-c2ccc(O)c(O)c2)oc2c(C3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12 +486509,O=c1cc(-c2cc(O)c(O)cc2)oc2c1c(O)cc(O)c2C1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,449.10784,[M+H]+,30.0,val,O=c1cc(-c2ccc(O)c(O)c2)oc2c(C3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12 +486510,O=c1cc(-c2cc(O)c(O)cc2)oc2c1c(O)cc(O)c2C1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,449.10784,[M+H]+,20.0,val,O=c1cc(-c2ccc(O)c(O)c2)oc2c(C3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12 +486511,O=c1cc(-c2cc(O)c(O)cc2)oc2c1c(O)cc(O)c2C1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,449.10784,[M+H]+,60.0,val,O=c1cc(-c2ccc(O)c(O)c2)oc2c(C3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12 +486512,O=c1cc(-c2cc(O)c(O)cc2)oc2c1c(O)cc(O)c2C1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,449.10784,[M+H]+,30.0,val,O=c1cc(-c2ccc(O)c(O)c2)oc2c(C3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12 +486513,O=c1cc(-c2cc(O)c(O)cc2)oc2c1c(O)cc(O)c2C1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,449.10784,[M+H]+,20.0,val,O=c1cc(-c2ccc(O)c(O)c2)oc2c(C3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12 +486514,O=c1cc(-c2cc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)oc2cc(O)cc(O)c12,449.10784,[M+H]+,20.0,val,O=c1cc(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c2)oc2cc(O)cc(O)c12 +486515,O=c1cc(-c2cc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)oc2cc(O)cc(O)c12,449.10784,[M+H]+,20.0,val,O=c1cc(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c2)oc2cc(O)cc(O)c12 +486516,O=c1cc(-c2cc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)oc2cc(O)cc(O)c12,449.10784,[M+H]+,60.0,val,O=c1cc(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c2)oc2cc(O)cc(O)c12 +486517,O=c1cc(-c2cc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)oc2cc(O)cc(O)c12,449.10784,[M+H]+,30.0,val,O=c1cc(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c2)oc2cc(O)cc(O)c12 +486518,O=c1cc(-c2cc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)oc2cc(O)cc(O)c12,449.10784,[M+H]+,20.0,val,O=c1cc(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c2)oc2cc(O)cc(O)c12 +486519,O=c1cc(-c2cc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)oc2cc(O)cc(O)c12,449.10784,[M+H]+,60.0,val,O=c1cc(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c2)oc2cc(O)cc(O)c12 +486520,O=c1cc(-c2cc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)oc2cc(O)cc(O)c12,449.10784,[M+H]+,30.0,val,O=c1cc(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c2)oc2cc(O)cc(O)c12 +486521,O=c1cc(-c2cc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)oc2cc(O)cc(O)c12,449.10784,[M+H]+,20.0,val,O=c1cc(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c2)oc2cc(O)cc(O)c12 +486522,O=c1cc(-c2cc(O)c(O)cc2)oc2c1c(O)c(C1OC(CO)C(O)C(O)C1O)c(O)c2,449.10784,[M+H]+,20.0,val,O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12 +486523,O=c1cc(-c2cc(O)c(O)cc2)oc2c1c(O)c(C1OC(CO)C(O)C(O)C1O)c(O)c2,449.10784,[M+H]+,20.0,val,O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12 +486524,O=c1cc(-c2cc(O)c(O)cc2)oc2c1c(O)c(C1OC(CO)C(O)C(O)C1O)c(O)c2,449.10784,[M+H]+,60.0,val,O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12 +486525,O=c1cc(-c2cc(O)c(O)cc2)oc2c1c(O)c(C1OC(CO)C(O)C(O)C1O)c(O)c2,449.10784,[M+H]+,30.0,val,O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12 +486526,O=c1cc(-c2cc(O)c(O)cc2)oc2c1c(O)c(C1OC(CO)C(O)C(O)C1O)c(O)c2,449.10784,[M+H]+,20.0,val,O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12 +486527,O=c1cc(-c2cc(O)c(O)cc2)oc2c1c(O)c(C1OC(CO)C(O)C(O)C1O)c(O)c2,449.10784,[M+H]+,60.0,val,O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12 +486528,O=c1cc(-c2cc(O)c(O)cc2)oc2c1c(O)c(C1OC(CO)C(O)C(O)C1O)c(O)c2,449.10784,[M+H]+,30.0,val,O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12 +486529,O=c1cc(-c2cc(O)c(O)cc2)oc2c1c(O)c(C1OC(CO)C(O)C(O)C1O)c(O)c2,449.10784,[M+H]+,20.0,val,O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12 +486530,O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,447.09329,[M-H]-,20.0,val,O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12 +486531,O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,447.09329,[M-H]-,20.0,val,O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12 +486532,O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,447.09329,[M-H]-,45.0,val,O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12 +486533,O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,447.09329,[M-H]-,60.0,val,O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12 +486534,O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,447.09329,[M-H]-,20.0,val,O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12 +486535,O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,447.09329,[M-H]-,60.0,val,O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12 +486536,O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,447.09329,[M-H]-,45.0,val,O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12 +486537,O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,447.09329,[M-H]-,20.0,val,O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12 +486538,O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,483.06996,[M+Cl]-,20.0,val,O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12 +486539,O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,483.06996,[M+Cl]-,20.0,val,O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12 +486540,O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,483.06996,[M+Cl]-,60.0,val,O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12 +486541,O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,483.06996,[M+Cl]-,15.0,val,O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12 +486542,O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,483.06996,[M+Cl]-,20.0,val,O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12 +486543,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,447.09329,[M-H]-,20.0,val,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc3c2)[C@H](O)[C@H](O)[C@H]1O +486544,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,447.09329,[M-H]-,20.0,val,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc3c2)[C@H](O)[C@H](O)[C@H]1O +486545,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,447.09329,[M-H]-,45.0,val,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc3c2)[C@H](O)[C@H](O)[C@H]1O +486546,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,447.09329,[M-H]-,60.0,val,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc3c2)[C@H](O)[C@H](O)[C@H]1O +486547,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,447.09329,[M-H]-,20.0,val,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc3c2)[C@H](O)[C@H](O)[C@H]1O +486548,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,447.09329,[M-H]-,45.0,val,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc3c2)[C@H](O)[C@H](O)[C@H]1O +486549,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,447.09329,[M-H]-,60.0,val,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc3c2)[C@H](O)[C@H](O)[C@H]1O +486550,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,447.09329,[M-H]-,20.0,val,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc3c2)[C@H](O)[C@H](O)[C@H]1O +486551,O=c1cc(-c2ccc(O)c(O)c2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12,447.09329,[M-H]-,20.0,val,O=c1cc(-c2ccc(O)c(O)c2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12 +486552,O=c1cc(-c2ccc(O)c(O)c2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12,447.09329,[M-H]-,20.0,val,O=c1cc(-c2ccc(O)c(O)c2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12 +486553,O=c1cc(-c2ccc(O)c(O)c2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12,447.09329,[M-H]-,60.0,val,O=c1cc(-c2ccc(O)c(O)c2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12 +486554,O=c1cc(-c2ccc(O)c(O)c2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12,447.09329,[M-H]-,30.0,val,O=c1cc(-c2ccc(O)c(O)c2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12 +486555,O=c1cc(-c2ccc(O)c(O)c2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12,447.09329,[M-H]-,20.0,val,O=c1cc(-c2ccc(O)c(O)c2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12 +486556,O=c1cc(-c2ccc(O)c(O)c2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12,447.09329,[M-H]-,60.0,val,O=c1cc(-c2ccc(O)c(O)c2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12 +486557,O=c1cc(-c2ccc(O)c(O)c2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12,447.09329,[M-H]-,30.0,val,O=c1cc(-c2ccc(O)c(O)c2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12 +486558,O=c1cc(-c2ccc(O)c(O)c2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12,447.09329,[M-H]-,20.0,val,O=c1cc(-c2ccc(O)c(O)c2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12 +486559,O=c1cc(-c2ccc(O)c(O)c2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12,483.06996,[M+Cl]-,20.0,val,O=c1cc(-c2ccc(O)c(O)c2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12 +486560,O=c1cc(-c2ccc(O)c(O)c2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12,483.06996,[M+Cl]-,20.0,val,O=c1cc(-c2ccc(O)c(O)c2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12 +486561,O=c1cc(-c2ccc(O)c(O)c2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12,483.06996,[M+Cl]-,60.0,val,O=c1cc(-c2ccc(O)c(O)c2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12 +486562,O=c1cc(-c2ccc(O)c(O)c2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12,483.06996,[M+Cl]-,20.0,val,O=c1cc(-c2ccc(O)c(O)c2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12 +486563,O=c1cc(-c2ccc(O)c(O)c2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12,493.09876,[M+FA]-,15.0,val,O=c1cc(-c2ccc(O)c(O)c2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12 +486564,O=c1cc(-c2ccc(O)c(O)c2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12,493.09876,[M+FA]-,15.0,val,O=c1cc(-c2ccc(O)c(O)c2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12 +486565,O=c1cc(-c2ccc(O)c(O)c2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12,493.09876,[M+FA]-,20.0,val,O=c1cc(-c2ccc(O)c(O)c2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12 +486566,O=c1cc(-c2ccc(O)c(O)c2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12,493.09876,[M+FA]-,60.0,val,O=c1cc(-c2ccc(O)c(O)c2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12 +486567,O=c1cc(-c2ccc(O)c(O)c2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12,493.09876,[M+FA]-,15.0,val,O=c1cc(-c2ccc(O)c(O)c2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12 +486568,O=c1cc(-c2ccc(O)c(O)c2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12,449.10784,[M+H]+,20.0,val,O=c1cc(-c2ccc(O)c(O)c2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12 +486569,O=c1cc(-c2ccc(O)c(O)c2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12,449.10784,[M+H]+,20.0,val,O=c1cc(-c2ccc(O)c(O)c2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12 +486570,O=c1cc(-c2ccc(O)c(O)c2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12,449.10784,[M+H]+,60.0,val,O=c1cc(-c2ccc(O)c(O)c2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12 +486571,O=c1cc(-c2ccc(O)c(O)c2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12,449.10784,[M+H]+,30.0,val,O=c1cc(-c2ccc(O)c(O)c2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12 +486572,O=c1cc(-c2ccc(O)c(O)c2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12,449.10784,[M+H]+,20.0,val,O=c1cc(-c2ccc(O)c(O)c2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12 +486573,O=c1cc(-c2ccc(O)c(O)c2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12,449.10784,[M+H]+,60.0,val,O=c1cc(-c2ccc(O)c(O)c2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12 +486574,O=c1cc(-c2ccc(O)c(O)c2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12,449.10784,[M+H]+,30.0,val,O=c1cc(-c2ccc(O)c(O)c2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12 +486575,O=c1cc(-c2ccc(O)c(O)c2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12,449.10784,[M+H]+,20.0,val,O=c1cc(-c2ccc(O)c(O)c2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12 +486576,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,449.10784,[M+H]+,20.0,val,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc3c2)[C@H](O)[C@H](O)[C@H]1O +486577,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,449.10784,[M+H]+,20.0,val,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc3c2)[C@H](O)[C@H](O)[C@H]1O +486578,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,449.10784,[M+H]+,60.0,val,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc3c2)[C@H](O)[C@H](O)[C@H]1O +486579,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,449.10784,[M+H]+,15.0,val,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc3c2)[C@H](O)[C@H](O)[C@H]1O +486580,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,449.10784,[M+H]+,20.0,val,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc3c2)[C@H](O)[C@H](O)[C@H]1O +486581,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,449.10784,[M+H]+,60.0,val,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc3c2)[C@H](O)[C@H](O)[C@H]1O +486582,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,449.10784,[M+H]+,20.0,val,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc3c2)[C@H](O)[C@H](O)[C@H]1O +486583,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,449.10784,[M+H]+,15.0,val,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc3c2)[C@H](O)[C@H](O)[C@H]1O +486584,O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,449.10784,[M+H]+,20.0,val,O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12 +486585,O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,449.10784,[M+H]+,20.0,val,O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12 +486586,O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,449.10784,[M+H]+,60.0,val,O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12 +486587,O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,449.10784,[M+H]+,30.0,val,O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12 +486588,O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,449.10784,[M+H]+,20.0,val,O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12 +486589,O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,449.10784,[M+H]+,30.0,val,O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12 +486590,O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,449.10784,[M+H]+,60.0,val,O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12 +486591,O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,449.10784,[M+H]+,20.0,val,O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12 +486592,C#CCOc1ccc(C(=O)c2ccc(OCCCCC(=O)O)cc2)cc1,351.1238,[M-H]-,20.0,val,C#CCOc1ccc(C(=O)c2ccc(OCCCCC(=O)O)cc2)cc1 +486593,C#CCOc1ccc(C(=O)c2ccc(OCCCCC(=O)O)cc2)cc1,351.1238,[M-H]-,20.0,val,C#CCOc1ccc(C(=O)c2ccc(OCCCCC(=O)O)cc2)cc1 +486594,C#CCOc1ccc(C(=O)c2ccc(OCCCCC(=O)O)cc2)cc1,351.1238,[M-H]-,60.0,val,C#CCOc1ccc(C(=O)c2ccc(OCCCCC(=O)O)cc2)cc1 +486595,C#CCOc1ccc(C(=O)c2ccc(OCCCCC(=O)O)cc2)cc1,351.1238,[M-H]-,15.0,val,C#CCOc1ccc(C(=O)c2ccc(OCCCCC(=O)O)cc2)cc1 +486596,C#CCOc1ccc(C(=O)c2ccc(OCCCCC(=O)O)cc2)cc1,351.1238,[M-H]-,20.0,val,C#CCOc1ccc(C(=O)c2ccc(OCCCCC(=O)O)cc2)cc1 +486597,C#CCOc1ccc(C(=O)c2ccc(OCCCCC(=O)O)cc2)cc1,353.13835,[M+H]+,20.0,val,C#CCOc1ccc(C(=O)c2ccc(OCCCCC(=O)O)cc2)cc1 +486598,C#CCOc1ccc(C(=O)c2ccc(OCCCCC(=O)O)cc2)cc1,353.13835,[M+H]+,20.0,val,C#CCOc1ccc(C(=O)c2ccc(OCCCCC(=O)O)cc2)cc1 +486599,C#CCOc1ccc(C(=O)c2ccc(OCCCCC(=O)O)cc2)cc1,353.13835,[M+H]+,60.0,val,C#CCOc1ccc(C(=O)c2ccc(OCCCCC(=O)O)cc2)cc1 +486600,C#CCOc1ccc(C(=O)c2ccc(OCCCCC(=O)O)cc2)cc1,353.13835,[M+H]+,30.0,val,C#CCOc1ccc(C(=O)c2ccc(OCCCCC(=O)O)cc2)cc1 +486601,C#CCOc1ccc(C(=O)c2ccc(OCCCCC(=O)O)cc2)cc1,353.13835,[M+H]+,20.0,val,C#CCOc1ccc(C(=O)c2ccc(OCCCCC(=O)O)cc2)cc1 +486602,C#CCOc1ccc(C(=O)c2ccc(OCCCCC(=O)O)cc2)cc1,351.1238,[M-H]-,20.0,val,C#CCOc1ccc(C(=O)c2ccc(OCCCCC(=O)O)cc2)cc1 +486603,C#CCOc1ccc(C(=O)c2ccc(OCCCCC(=O)O)cc2)cc1,351.1238,[M-H]-,20.0,val,C#CCOc1ccc(C(=O)c2ccc(OCCCCC(=O)O)cc2)cc1 +486604,C#CCOc1ccc(C(=O)c2ccc(OCCCCC(=O)O)cc2)cc1,351.1238,[M-H]-,60.0,val,C#CCOc1ccc(C(=O)c2ccc(OCCCCC(=O)O)cc2)cc1 +486605,C#CCOc1ccc(C(=O)c2ccc(OCCCCC(=O)O)cc2)cc1,351.1238,[M-H]-,15.0,val,C#CCOc1ccc(C(=O)c2ccc(OCCCCC(=O)O)cc2)cc1 +486606,C#CCOc1ccc(C(=O)c2ccc(OCCCCC(=O)O)cc2)cc1,351.1238,[M-H]-,20.0,val,C#CCOc1ccc(C(=O)c2ccc(OCCCCC(=O)O)cc2)cc1 +486607,C#CCOc1ccc(C(=O)c2ccc(OCCCCC(=O)O)cc2)cc1,353.13835,[M+H]+,20.0,val,C#CCOc1ccc(C(=O)c2ccc(OCCCCC(=O)O)cc2)cc1 +486608,C#CCOc1ccc(C(=O)c2ccc(OCCCCC(=O)O)cc2)cc1,353.13835,[M+H]+,20.0,val,C#CCOc1ccc(C(=O)c2ccc(OCCCCC(=O)O)cc2)cc1 +486609,C#CCOc1ccc(C(=O)c2ccc(OCCCCC(=O)O)cc2)cc1,353.13835,[M+H]+,60.0,val,C#CCOc1ccc(C(=O)c2ccc(OCCCCC(=O)O)cc2)cc1 +486610,C#CCOc1ccc(C(=O)c2ccc(OCCCCC(=O)O)cc2)cc1,353.13835,[M+H]+,30.0,val,C#CCOc1ccc(C(=O)c2ccc(OCCCCC(=O)O)cc2)cc1 +486611,C#CCOc1ccc(C(=O)c2ccc(OCCCCC(=O)O)cc2)cc1,353.13835,[M+H]+,20.0,val,C#CCOc1ccc(C(=O)c2ccc(OCCCCC(=O)O)cc2)cc1 +486612,C#CCOc1ccc(C(=O)c2ccc(OCCCCC(=O)O)cc2)cc1,353.13835,[M+H]+,30.0,val,C#CCOc1ccc(C(=O)c2ccc(OCCCCC(=O)O)cc2)cc1 +486613,C#CCOc1ccc(C(=O)c2ccc(OCCCCC(=O)O)cc2)cc1,353.13835,[M+H]+,60.0,val,C#CCOc1ccc(C(=O)c2ccc(OCCCCC(=O)O)cc2)cc1 +486614,C#CCOc1ccc(C(=O)c2ccc(OCCCCC(=O)O)cc2)cc1,353.13835,[M+H]+,20.0,val,C#CCOc1ccc(C(=O)c2ccc(OCCCCC(=O)O)cc2)cc1 +486615,COc1c(O)ccc(/C=C/C(=O)CC(=O)/C=C/c2cc(OC)c(O)cc2)c1,367.11871,[M-H]-,20.0,val,COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O +486616,COc1c(O)ccc(/C=C/C(=O)CC(=O)/C=C/c2cc(OC)c(O)cc2)c1,367.11871,[M-H]-,20.0,val,COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O +486617,COc1c(O)ccc(/C=C/C(=O)CC(=O)/C=C/c2cc(OC)c(O)cc2)c1,367.11871,[M-H]-,60.0,val,COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O +486618,COc1c(O)ccc(/C=C/C(=O)CC(=O)/C=C/c2cc(OC)c(O)cc2)c1,367.11871,[M-H]-,15.0,val,COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O +486619,COc1c(O)ccc(/C=C/C(=O)CC(=O)/C=C/c2cc(OC)c(O)cc2)c1,367.11871,[M-H]-,20.0,val,COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O +486620,COc1c(O)ccc(/C=C/C(=O)CC(=O)/C=C/c2cc(OC)c(O)cc2)c1,367.11871,[M-H]-,60.0,val,COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O +486621,COc1c(O)ccc(/C=C/C(=O)CC(=O)/C=C/c2cc(OC)c(O)cc2)c1,367.11871,[M-H]-,15.0,val,COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O +486622,COc1c(O)ccc(/C=C/C(=O)CC(=O)/C=C/c2cc(OC)c(O)cc2)c1,367.11871,[M-H]-,20.0,val,COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O +486623,COc1c2cc(-c3c(O)cc(O)cc3)c(=O)oc2cc(O)c1CC=C(C)C,367.11871,[M-H]-,20.0,val,COc1c(CC=C(C)C)c(O)cc2oc(=O)c(-c3ccc(O)cc3O)cc12 +486624,COc1c2cc(-c3c(O)cc(O)cc3)c(=O)oc2cc(O)c1CC=C(C)C,367.11871,[M-H]-,20.0,val,COc1c(CC=C(C)C)c(O)cc2oc(=O)c(-c3ccc(O)cc3O)cc12 +486625,COc1c2cc(-c3c(O)cc(O)cc3)c(=O)oc2cc(O)c1CC=C(C)C,367.11871,[M-H]-,60.0,val,COc1c(CC=C(C)C)c(O)cc2oc(=O)c(-c3ccc(O)cc3O)cc12 +486626,COc1c2cc(-c3c(O)cc(O)cc3)c(=O)oc2cc(O)c1CC=C(C)C,367.11871,[M-H]-,20.0,val,COc1c(CC=C(C)C)c(O)cc2oc(=O)c(-c3ccc(O)cc3O)cc12 +486627,COc1c2cc(-c3c(O)cc(O)cc3)c(=O)oc2cc(O)c1CC=C(C)C,367.11871,[M-H]-,45.0,val,COc1c(CC=C(C)C)c(O)cc2oc(=O)c(-c3ccc(O)cc3O)cc12 +486628,COc1ccc(-c2c(O)c(=O)c3c(O)cc(O)c(CC=C(C)C)c3o2)cc1,367.11871,[M-H]-,20.0,val,COc1ccc(-c2oc3c(CC=C(C)C)c(O)cc(O)c3c(=O)c2O)cc1 +486629,COc1ccc(-c2c(O)c(=O)c3c(O)cc(O)c(CC=C(C)C)c3o2)cc1,367.11871,[M-H]-,20.0,val,COc1ccc(-c2oc3c(CC=C(C)C)c(O)cc(O)c3c(=O)c2O)cc1 +486630,COc1ccc(-c2c(O)c(=O)c3c(O)cc(O)c(CC=C(C)C)c3o2)cc1,367.11871,[M-H]-,60.0,val,COc1ccc(-c2oc3c(CC=C(C)C)c(O)cc(O)c3c(=O)c2O)cc1 +486631,COc1ccc(-c2c(O)c(=O)c3c(O)cc(O)c(CC=C(C)C)c3o2)cc1,367.11871,[M-H]-,20.0,val,COc1ccc(-c2oc3c(CC=C(C)C)c(O)cc(O)c3c(=O)c2O)cc1 +486632,COc1ccc(-c2c(O)c(=O)c3c(O)cc(O)c(CC=C(C)C)c3o2)cc1,367.11871,[M-H]-,45.0,val,COc1ccc(-c2oc3c(CC=C(C)C)c(O)cc(O)c3c(=O)c2O)cc1 +486633,COc1ccc(-c2c(O)c(=O)c3c(O)cc(O)c(CC=C(C)C)c3o2)cc1,367.11871,[M-H]-,60.0,val,COc1ccc(-c2oc3c(CC=C(C)C)c(O)cc(O)c3c(=O)c2O)cc1 +486634,COc1ccc(-c2c(O)c(=O)c3c(O)cc(O)c(CC=C(C)C)c3o2)cc1,367.11871,[M-H]-,20.0,val,COc1ccc(-c2oc3c(CC=C(C)C)c(O)cc(O)c3c(=O)c2O)cc1 +486635,COc1ccc(-c2c(O)c(=O)c3c(O)cc(O)c(CC=C(C)C)c3o2)cc1,367.11871,[M-H]-,45.0,val,COc1ccc(-c2oc3c(CC=C(C)C)c(O)cc(O)c3c(=O)c2O)cc1 +486636,COc1c2cc(-c3c(O)cc(O)cc3)c(=O)oc2cc(O)c1CC=C(C)C,369.13326,[M+H]+,20.0,val,COc1c(CC=C(C)C)c(O)cc2oc(=O)c(-c3ccc(O)cc3O)cc12 +486637,COc1c2cc(-c3c(O)cc(O)cc3)c(=O)oc2cc(O)c1CC=C(C)C,369.13326,[M+H]+,20.0,val,COc1c(CC=C(C)C)c(O)cc2oc(=O)c(-c3ccc(O)cc3O)cc12 +486638,COc1c2cc(-c3c(O)cc(O)cc3)c(=O)oc2cc(O)c1CC=C(C)C,369.13326,[M+H]+,60.0,val,COc1c(CC=C(C)C)c(O)cc2oc(=O)c(-c3ccc(O)cc3O)cc12 +486639,COc1c2cc(-c3c(O)cc(O)cc3)c(=O)oc2cc(O)c1CC=C(C)C,369.13326,[M+H]+,20.0,val,COc1c(CC=C(C)C)c(O)cc2oc(=O)c(-c3ccc(O)cc3O)cc12 +486640,COc1c2cc(-c3c(O)cc(O)cc3)c(=O)oc2cc(O)c1CC=C(C)C,369.13326,[M+H]+,45.0,val,COc1c(CC=C(C)C)c(O)cc2oc(=O)c(-c3ccc(O)cc3O)cc12 +486641,COc1ccc(-c2c(O)c(=O)c3c(o2)c2c(cc3O)OC(C)(C)CC2)cc1,369.13326,[M+H]+,20.0,val,COc1ccc(-c2oc3c4c(cc(O)c3c(=O)c2O)OC(C)(C)CC4)cc1 +486642,COc1ccc(-c2c(O)c(=O)c3c(o2)c2c(cc3O)OC(C)(C)CC2)cc1,369.13326,[M+H]+,20.0,val,COc1ccc(-c2oc3c4c(cc(O)c3c(=O)c2O)OC(C)(C)CC4)cc1 +486643,COc1ccc(-c2c(O)c(=O)c3c(o2)c2c(cc3O)OC(C)(C)CC2)cc1,369.13326,[M+H]+,60.0,val,COc1ccc(-c2oc3c4c(cc(O)c3c(=O)c2O)OC(C)(C)CC4)cc1 +486644,COc1ccc(-c2c(O)c(=O)c3c(o2)c2c(cc3O)OC(C)(C)CC2)cc1,369.13326,[M+H]+,20.0,val,COc1ccc(-c2oc3c4c(cc(O)c3c(=O)c2O)OC(C)(C)CC4)cc1 +486645,COc1ccc(-c2c(O)c(=O)c3c(o2)c2c(cc3O)OC(C)(C)CC2)cc1,369.13326,[M+H]+,45.0,val,COc1ccc(-c2oc3c4c(cc(O)c3c(=O)c2O)OC(C)(C)CC4)cc1 +486646,COc1ccc(-c2c(O)c(=O)c3c(O)cc(O)c(CC=C(C)C)c3o2)cc1,369.13326,[M+H]+,20.0,val,COc1ccc(-c2oc3c(CC=C(C)C)c(O)cc(O)c3c(=O)c2O)cc1 +486647,COc1ccc(-c2c(O)c(=O)c3c(O)cc(O)c(CC=C(C)C)c3o2)cc1,369.13326,[M+H]+,20.0,val,COc1ccc(-c2oc3c(CC=C(C)C)c(O)cc(O)c3c(=O)c2O)cc1 +486648,COc1ccc(-c2c(O)c(=O)c3c(O)cc(O)c(CC=C(C)C)c3o2)cc1,369.13326,[M+H]+,60.0,val,COc1ccc(-c2oc3c(CC=C(C)C)c(O)cc(O)c3c(=O)c2O)cc1 +486649,COc1ccc(-c2c(O)c(=O)c3c(O)cc(O)c(CC=C(C)C)c3o2)cc1,369.13326,[M+H]+,20.0,val,COc1ccc(-c2oc3c(CC=C(C)C)c(O)cc(O)c3c(=O)c2O)cc1 +486650,COc1ccc(-c2c(O)c(=O)c3c(O)cc(O)c(CC=C(C)C)c3o2)cc1,369.13326,[M+H]+,45.0,val,COc1ccc(-c2oc3c(CC=C(C)C)c(O)cc(O)c3c(=O)c2O)cc1 +486651,COc1c(O)ccc(/C=C/C(=O)CC(=O)/C=C/c2cc(OC)c(O)cc2)c1,369.13326,[M+H]+,20.0,val,COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O +486652,COc1c(O)ccc(/C=C/C(=O)CC(=O)/C=C/c2cc(OC)c(O)cc2)c1,369.13326,[M+H]+,20.0,val,COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O +486653,COc1c(O)ccc(/C=C/C(=O)CC(=O)/C=C/c2cc(OC)c(O)cc2)c1,369.13326,[M+H]+,15.0,val,COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O +486654,COc1c(O)ccc(/C=C/C(=O)CC(=O)/C=C/c2cc(OC)c(O)cc2)c1,369.13326,[M+H]+,60.0,val,COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O +486655,COc1c(O)ccc(/C=C/C(=O)CC(=O)/C=C/c2cc(OC)c(O)cc2)c1,369.13326,[M+H]+,30.0,val,COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O +486656,COc1c(O)ccc(/C=C/C(=O)CC(=O)/C=C/c2cc(OC)c(O)cc2)c1,369.13326,[M+H]+,20.0,val,COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O +486657,COc1c(O)ccc(/C=C/C(=O)CC(=O)/C=C/c2cc(OC)c(O)cc2)c1,369.13326,[M+H]+,60.0,val,COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O +486658,COc1c(O)ccc(/C=C/C(=O)CC(=O)/C=C/c2cc(OC)c(O)cc2)c1,369.13326,[M+H]+,20.0,val,COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O +486659,COc1c(O)ccc(/C=C/C(=O)/C=C(O)/C=C/c2cc(OC)c(O)cc2)c1,367.11871,[M-H]-,20.0,val,COc1cc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(O)c(OC)c2)ccc1O +486660,COc1c(O)ccc(/C=C/C(=O)/C=C(O)/C=C/c2cc(OC)c(O)cc2)c1,367.11871,[M-H]-,20.0,val,COc1cc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(O)c(OC)c2)ccc1O +486661,COc1c(O)ccc(/C=C/C(=O)/C=C(O)/C=C/c2cc(OC)c(O)cc2)c1,367.11871,[M-H]-,60.0,val,COc1cc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(O)c(OC)c2)ccc1O +486662,COc1c(O)ccc(/C=C/C(=O)/C=C(O)/C=C/c2cc(OC)c(O)cc2)c1,367.11871,[M-H]-,30.0,val,COc1cc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(O)c(OC)c2)ccc1O +486663,COc1c(O)ccc(/C=C/C(=O)/C=C(O)/C=C/c2cc(OC)c(O)cc2)c1,367.11871,[M-H]-,20.0,val,COc1cc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(O)c(OC)c2)ccc1O +486664,COc1c(O)ccc(/C=C/C(=O)/C=C(O)/C=C/c2cc(OC)c(O)cc2)c1,369.13326,[M+H]+,20.0,val,COc1cc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(O)c(OC)c2)ccc1O +486665,COc1c(O)ccc(/C=C/C(=O)/C=C(O)/C=C/c2cc(OC)c(O)cc2)c1,369.13326,[M+H]+,20.0,val,COc1cc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(O)c(OC)c2)ccc1O +486666,COc1c(O)ccc(/C=C/C(=O)/C=C(O)/C=C/c2cc(OC)c(O)cc2)c1,369.13326,[M+H]+,60.0,val,COc1cc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(O)c(OC)c2)ccc1O +486667,COc1c(O)ccc(/C=C/C(=O)/C=C(O)/C=C/c2cc(OC)c(O)cc2)c1,369.13326,[M+H]+,30.0,val,COc1cc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(O)c(OC)c2)ccc1O +486668,COc1c(O)ccc(/C=C/C(=O)/C=C(O)/C=C/c2cc(OC)c(O)cc2)c1,369.13326,[M+H]+,20.0,val,COc1cc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(O)c(OC)c2)ccc1O +486669,CCCCc1nc(Cl)c(C(=O)OC)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)s1,455.10625,[M-H]-,20.0,val,CCCCc1nc(Cl)c(C(=O)OC)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)s1 +486670,CCCCc1nc(Cl)c(C(=O)OC)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)s1,455.10625,[M-H]-,20.0,val,CCCCc1nc(Cl)c(C(=O)OC)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)s1 +486671,CCCCc1nc(Cl)c(C(=O)OC)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)s1,455.10625,[M-H]-,60.0,val,CCCCc1nc(Cl)c(C(=O)OC)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)s1 +486672,CCCCc1nc(Cl)c(C(=O)OC)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)s1,455.10625,[M-H]-,30.0,val,CCCCc1nc(Cl)c(C(=O)OC)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)s1 +486673,CCCCc1nc(Cl)c(C(=O)OC)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)s1,455.10625,[M-H]-,20.0,val,CCCCc1nc(Cl)c(C(=O)OC)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)s1 +486674,CCCCc1nc(Cl)c(C(=O)OC)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)s1,455.10625,[M-H]-,60.0,val,CCCCc1nc(Cl)c(C(=O)OC)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)s1 +486675,CCCCc1nc(Cl)c(C(=O)OC)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)s1,455.10625,[M-H]-,30.0,val,CCCCc1nc(Cl)c(C(=O)OC)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)s1 +486676,CCCCc1nc(Cl)c(C(=O)OC)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)s1,455.10625,[M-H]-,20.0,val,CCCCc1nc(Cl)c(C(=O)OC)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)s1 +486677,CCCCc1nc(Cl)c(C(=O)OC)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)s1,457.1208,[M+H]+,20.0,val,CCCCc1nc(Cl)c(C(=O)OC)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)s1 +486678,CCCCc1nc(Cl)c(C(=O)OC)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)s1,457.1208,[M+H]+,20.0,val,CCCCc1nc(Cl)c(C(=O)OC)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)s1 +486679,CCCCc1nc(Cl)c(C(=O)OC)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)s1,457.1208,[M+H]+,60.0,val,CCCCc1nc(Cl)c(C(=O)OC)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)s1 +486680,CCCCc1nc(Cl)c(C(=O)OC)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)s1,457.1208,[M+H]+,15.0,val,CCCCc1nc(Cl)c(C(=O)OC)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)s1 +486681,CCCCc1nc(Cl)c(C(=O)OC)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)s1,457.1208,[M+H]+,20.0,val,CCCCc1nc(Cl)c(C(=O)OC)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)s1 +486682,O=C(CCNC(=O)c1ccc(OC(F)(F)F)cc1)N[C@@H]1CCCc2ccccc21,405.14315,[M-H]-,20.0,val,O=C(CCNC(=O)c1ccc(OC(F)(F)F)cc1)N[C@@H]1CCCc2ccccc21 +486683,O=C(CCNC(=O)c1ccc(OC(F)(F)F)cc1)N[C@@H]1CCCc2ccccc21,405.14315,[M-H]-,20.0,val,O=C(CCNC(=O)c1ccc(OC(F)(F)F)cc1)N[C@@H]1CCCc2ccccc21 +486684,O=C(CCNC(=O)c1ccc(OC(F)(F)F)cc1)N[C@@H]1CCCc2ccccc21,405.14315,[M-H]-,60.0,val,O=C(CCNC(=O)c1ccc(OC(F)(F)F)cc1)N[C@@H]1CCCc2ccccc21 +486685,O=C(CCNC(=O)c1ccc(OC(F)(F)F)cc1)N[C@@H]1CCCc2ccccc21,405.14315,[M-H]-,30.0,val,O=C(CCNC(=O)c1ccc(OC(F)(F)F)cc1)N[C@@H]1CCCc2ccccc21 +486686,O=C(CCNC(=O)c1ccc(OC(F)(F)F)cc1)N[C@@H]1CCCc2ccccc21,405.14315,[M-H]-,20.0,val,O=C(CCNC(=O)c1ccc(OC(F)(F)F)cc1)N[C@@H]1CCCc2ccccc21 +486687,O=C(CCNC(=O)c1ccc(OC(F)(F)F)cc1)N[C@@H]1CCCc2ccccc21,405.14315,[M-H]-,60.0,val,O=C(CCNC(=O)c1ccc(OC(F)(F)F)cc1)N[C@@H]1CCCc2ccccc21 +486688,O=C(CCNC(=O)c1ccc(OC(F)(F)F)cc1)N[C@@H]1CCCc2ccccc21,405.14315,[M-H]-,30.0,val,O=C(CCNC(=O)c1ccc(OC(F)(F)F)cc1)N[C@@H]1CCCc2ccccc21 +486689,O=C(CCNC(=O)c1ccc(OC(F)(F)F)cc1)N[C@@H]1CCCc2ccccc21,405.14315,[M-H]-,20.0,val,O=C(CCNC(=O)c1ccc(OC(F)(F)F)cc1)N[C@@H]1CCCc2ccccc21 +486690,O=C(CCNC(=O)c1ccc(OC(F)(F)F)cc1)N[C@@H]1CCCc2ccccc21,441.11983,[M+Cl]-,20.0,val,O=C(CCNC(=O)c1ccc(OC(F)(F)F)cc1)N[C@@H]1CCCc2ccccc21 +486691,O=C(CCNC(=O)c1ccc(OC(F)(F)F)cc1)N[C@@H]1CCCc2ccccc21,441.11983,[M+Cl]-,20.0,val,O=C(CCNC(=O)c1ccc(OC(F)(F)F)cc1)N[C@@H]1CCCc2ccccc21 +486692,O=C(CCNC(=O)c1ccc(OC(F)(F)F)cc1)N[C@@H]1CCCc2ccccc21,441.11983,[M+Cl]-,60.0,val,O=C(CCNC(=O)c1ccc(OC(F)(F)F)cc1)N[C@@H]1CCCc2ccccc21 +486693,O=C(CCNC(=O)c1ccc(OC(F)(F)F)cc1)N[C@@H]1CCCc2ccccc21,441.11983,[M+Cl]-,15.0,val,O=C(CCNC(=O)c1ccc(OC(F)(F)F)cc1)N[C@@H]1CCCc2ccccc21 +486694,O=C(CCNC(=O)c1ccc(OC(F)(F)F)cc1)N[C@@H]1CCCc2ccccc21,441.11983,[M+Cl]-,20.0,val,O=C(CCNC(=O)c1ccc(OC(F)(F)F)cc1)N[C@@H]1CCCc2ccccc21 +486695,O=C(CCNC(=O)c1ccc(OC(F)(F)F)cc1)N[C@@H]1CCCc2ccccc21,451.14863,[M+FA]-,20.0,val,O=C(CCNC(=O)c1ccc(OC(F)(F)F)cc1)N[C@@H]1CCCc2ccccc21 +486696,O=C(CCNC(=O)c1ccc(OC(F)(F)F)cc1)N[C@@H]1CCCc2ccccc21,451.14863,[M+FA]-,20.0,val,O=C(CCNC(=O)c1ccc(OC(F)(F)F)cc1)N[C@@H]1CCCc2ccccc21 +486697,O=C(CCNC(=O)c1ccc(OC(F)(F)F)cc1)N[C@@H]1CCCc2ccccc21,451.14863,[M+FA]-,60.0,val,O=C(CCNC(=O)c1ccc(OC(F)(F)F)cc1)N[C@@H]1CCCc2ccccc21 +486698,O=C(CCNC(=O)c1ccc(OC(F)(F)F)cc1)N[C@@H]1CCCc2ccccc21,451.14863,[M+FA]-,15.0,val,O=C(CCNC(=O)c1ccc(OC(F)(F)F)cc1)N[C@@H]1CCCc2ccccc21 +486699,O=C(CCNC(=O)c1ccc(OC(F)(F)F)cc1)N[C@@H]1CCCc2ccccc21,451.14863,[M+FA]-,20.0,val,O=C(CCNC(=O)c1ccc(OC(F)(F)F)cc1)N[C@@H]1CCCc2ccccc21 +486700,O=C(CCNC(=O)c1ccc(OC(F)(F)F)cc1)N[C@@H]1CCCc2ccccc21,407.1577,[M+H]+,20.0,val,O=C(CCNC(=O)c1ccc(OC(F)(F)F)cc1)N[C@@H]1CCCc2ccccc21 +486701,O=C(CCNC(=O)c1ccc(OC(F)(F)F)cc1)N[C@@H]1CCCc2ccccc21,407.1577,[M+H]+,20.0,val,O=C(CCNC(=O)c1ccc(OC(F)(F)F)cc1)N[C@@H]1CCCc2ccccc21 +486702,O=C(CCNC(=O)c1ccc(OC(F)(F)F)cc1)N[C@@H]1CCCc2ccccc21,407.1577,[M+H]+,60.0,val,O=C(CCNC(=O)c1ccc(OC(F)(F)F)cc1)N[C@@H]1CCCc2ccccc21 +486703,O=C(CCNC(=O)c1ccc(OC(F)(F)F)cc1)N[C@@H]1CCCc2ccccc21,407.1577,[M+H]+,15.0,val,O=C(CCNC(=O)c1ccc(OC(F)(F)F)cc1)N[C@@H]1CCCc2ccccc21 +486704,O=C(CCNC(=O)c1ccc(OC(F)(F)F)cc1)N[C@@H]1CCCc2ccccc21,407.1577,[M+H]+,20.0,val,O=C(CCNC(=O)c1ccc(OC(F)(F)F)cc1)N[C@@H]1CCCc2ccccc21 +486705,O=C(CCNC(=O)c1ccc(OC(F)(F)F)cc1)N[C@@H]1CCCc2ccccc21,407.1577,[M+H]+,60.0,val,O=C(CCNC(=O)c1ccc(OC(F)(F)F)cc1)N[C@@H]1CCCc2ccccc21 +486706,O=C(CCNC(=O)c1ccc(OC(F)(F)F)cc1)N[C@@H]1CCCc2ccccc21,407.1577,[M+H]+,15.0,val,O=C(CCNC(=O)c1ccc(OC(F)(F)F)cc1)N[C@@H]1CCCc2ccccc21 +486707,O=C(CCNC(=O)c1ccc(OC(F)(F)F)cc1)N[C@@H]1CCCc2ccccc21,407.1577,[M+H]+,20.0,val,O=C(CCNC(=O)c1ccc(OC(F)(F)F)cc1)N[C@@H]1CCCc2ccccc21 +486708,O=C(CCNC(=O)c1ccc(OC(F)(F)F)cc1)N[C@@H]1CCCc2ccccc21,429.13964,[M+Na]+,20.0,val,O=C(CCNC(=O)c1ccc(OC(F)(F)F)cc1)N[C@@H]1CCCc2ccccc21 +486709,CCOc1ccccc1C(=O)N(CN1CCCC1=O)c1cccc(C(F)(F)F)c1,407.1577,[M+H]+,20.0,val,CCOc1ccccc1C(=O)N(CN1CCCC1=O)c1cccc(C(F)(F)F)c1 +486710,CCOc1ccccc1C(=O)N(CN1CCCC1=O)c1cccc(C(F)(F)F)c1,407.1577,[M+H]+,20.0,val,CCOc1ccccc1C(=O)N(CN1CCCC1=O)c1cccc(C(F)(F)F)c1 +486711,CCOc1ccccc1C(=O)N(CN1CCCC1=O)c1cccc(C(F)(F)F)c1,407.1577,[M+H]+,60.0,val,CCOc1ccccc1C(=O)N(CN1CCCC1=O)c1cccc(C(F)(F)F)c1 +486712,CCOc1ccccc1C(=O)N(CN1CCCC1=O)c1cccc(C(F)(F)F)c1,407.1577,[M+H]+,15.0,val,CCOc1ccccc1C(=O)N(CN1CCCC1=O)c1cccc(C(F)(F)F)c1 +486713,CCOc1ccccc1C(=O)N(CN1CCCC1=O)c1cccc(C(F)(F)F)c1,407.1577,[M+H]+,20.0,val,CCOc1ccccc1C(=O)N(CN1CCCC1=O)c1cccc(C(F)(F)F)c1 +486714,COc1c(S(C)(=O)=O)ccc(Cc2noc(C3(Cc4ccccc4F)CC3)n2)c1,417.12788,[M+H]+,20.0,val,COc1cc(Cc2noc(C3(Cc4ccccc4F)CC3)n2)ccc1S(C)(=O)=O +486715,COc1c(S(C)(=O)=O)ccc(Cc2noc(C3(Cc4ccccc4F)CC3)n2)c1,417.12788,[M+H]+,20.0,val,COc1cc(Cc2noc(C3(Cc4ccccc4F)CC3)n2)ccc1S(C)(=O)=O +486716,COc1c(S(C)(=O)=O)ccc(Cc2noc(C3(Cc4ccccc4F)CC3)n2)c1,417.12788,[M+H]+,60.0,val,COc1cc(Cc2noc(C3(Cc4ccccc4F)CC3)n2)ccc1S(C)(=O)=O +486717,COc1c(S(C)(=O)=O)ccc(Cc2noc(C3(Cc4ccccc4F)CC3)n2)c1,417.12788,[M+H]+,30.0,val,COc1cc(Cc2noc(C3(Cc4ccccc4F)CC3)n2)ccc1S(C)(=O)=O +486718,COc1c(S(C)(=O)=O)ccc(Cc2noc(C3(Cc4ccccc4F)CC3)n2)c1,417.12788,[M+H]+,20.0,val,COc1cc(Cc2noc(C3(Cc4ccccc4F)CC3)n2)ccc1S(C)(=O)=O +486719,O=C(O)CCn1c2c(C[C@H](NS(=O)(=O)c3ccc(F)cc3)CC2)c2ccccc21,415.11333,[M-H]-,20.0,val,O=C(O)CCn1c2c(c3ccccc31)C[C@H](NS(=O)(=O)c1ccc(F)cc1)CC2 +486720,O=C(O)CCn1c2c(C[C@H](NS(=O)(=O)c3ccc(F)cc3)CC2)c2ccccc21,415.11333,[M-H]-,20.0,val,O=C(O)CCn1c2c(c3ccccc31)C[C@H](NS(=O)(=O)c1ccc(F)cc1)CC2 +486721,O=C(O)CCn1c2c(C[C@H](NS(=O)(=O)c3ccc(F)cc3)CC2)c2ccccc21,415.11333,[M-H]-,60.0,val,O=C(O)CCn1c2c(c3ccccc31)C[C@H](NS(=O)(=O)c1ccc(F)cc1)CC2 +486722,O=C(O)CCn1c2c(C[C@H](NS(=O)(=O)c3ccc(F)cc3)CC2)c2ccccc21,415.11333,[M-H]-,30.0,val,O=C(O)CCn1c2c(c3ccccc31)C[C@H](NS(=O)(=O)c1ccc(F)cc1)CC2 +486723,O=C(O)CCn1c2c(C[C@H](NS(=O)(=O)c3ccc(F)cc3)CC2)c2ccccc21,415.11333,[M-H]-,20.0,val,O=C(O)CCn1c2c(c3ccccc31)C[C@H](NS(=O)(=O)c1ccc(F)cc1)CC2 +486724,CN([C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1)S(=O)(=O)c1ccc(F)cc1,415.11333,[M-H]-,20.0,val,CN([C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1)S(=O)(=O)c1ccc(F)cc1 +486725,CN([C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1)S(=O)(=O)c1ccc(F)cc1,415.11333,[M-H]-,20.0,val,CN([C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1)S(=O)(=O)c1ccc(F)cc1 +486726,CN([C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1)S(=O)(=O)c1ccc(F)cc1,415.11333,[M-H]-,60.0,val,CN([C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1)S(=O)(=O)c1ccc(F)cc1 +486727,CN([C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1)S(=O)(=O)c1ccc(F)cc1,415.11333,[M-H]-,30.0,val,CN([C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1)S(=O)(=O)c1ccc(F)cc1 +486728,CN([C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1)S(=O)(=O)c1ccc(F)cc1,415.11333,[M-H]-,20.0,val,CN([C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1)S(=O)(=O)c1ccc(F)cc1 +486729,CN(C1CCc2c(C1)c1ccccc1n2CC(=O)O)S(=O)(=O)c1ccc(F)cc1,417.12788,[M+H]+,30.0,val,CN(C1CCc2c(c3ccccc3n2CC(=O)O)C1)S(=O)(=O)c1ccc(F)cc1 +486730,CN(C1CCc2c(C1)c1ccccc1n2CC(=O)O)S(=O)(=O)c1ccc(F)cc1,417.12788,[M+H]+,30.0,val,CN(C1CCc2c(c3ccccc3n2CC(=O)O)C1)S(=O)(=O)c1ccc(F)cc1 +486731,CN(C1CCc2c(C1)c1ccccc1n2CC(=O)O)S(=O)(=O)c1ccc(F)cc1,417.12788,[M+H]+,60.0,val,CN(C1CCc2c(c3ccccc3n2CC(=O)O)C1)S(=O)(=O)c1ccc(F)cc1 +486732,CN(C1CCc2c(C1)c1ccccc1n2CC(=O)O)S(=O)(=O)c1ccc(F)cc1,417.12788,[M+H]+,20.0,val,CN(C1CCc2c(c3ccccc3n2CC(=O)O)C1)S(=O)(=O)c1ccc(F)cc1 +486733,CN(C1CCc2c(C1)c1ccccc1n2CC(=O)O)S(=O)(=O)c1ccc(F)cc1,417.12788,[M+H]+,30.0,val,CN(C1CCc2c(c3ccccc3n2CC(=O)O)C1)S(=O)(=O)c1ccc(F)cc1 +486734,CN([C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1)S(=O)(=O)c1ccc(F)cc1,417.12788,[M+H]+,20.0,val,CN([C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1)S(=O)(=O)c1ccc(F)cc1 +486735,CN([C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1)S(=O)(=O)c1ccc(F)cc1,417.12788,[M+H]+,20.0,val,CN([C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1)S(=O)(=O)c1ccc(F)cc1 +486736,CN([C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1)S(=O)(=O)c1ccc(F)cc1,417.12788,[M+H]+,60.0,val,CN([C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1)S(=O)(=O)c1ccc(F)cc1 +486737,CN([C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1)S(=O)(=O)c1ccc(F)cc1,417.12788,[M+H]+,30.0,val,CN([C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1)S(=O)(=O)c1ccc(F)cc1 +486738,CN([C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1)S(=O)(=O)c1ccc(F)cc1,417.12788,[M+H]+,20.0,val,CN([C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1)S(=O)(=O)c1ccc(F)cc1 +486739,O=C(O)CCn1c2c(C[C@H](NS(=O)(=O)c3ccc(F)cc3)CC2)c2ccccc21,417.12788,[M+H]+,20.0,val,O=C(O)CCn1c2c(c3ccccc31)C[C@H](NS(=O)(=O)c1ccc(F)cc1)CC2 +486740,O=C(O)CCn1c2c(C[C@H](NS(=O)(=O)c3ccc(F)cc3)CC2)c2ccccc21,417.12788,[M+H]+,20.0,val,O=C(O)CCn1c2c(c3ccccc31)C[C@H](NS(=O)(=O)c1ccc(F)cc1)CC2 +486741,O=C(O)CCn1c2c(C[C@H](NS(=O)(=O)c3ccc(F)cc3)CC2)c2ccccc21,417.12788,[M+H]+,60.0,val,O=C(O)CCn1c2c(c3ccccc31)C[C@H](NS(=O)(=O)c1ccc(F)cc1)CC2 +486742,O=C(O)CCn1c2c(C[C@H](NS(=O)(=O)c3ccc(F)cc3)CC2)c2ccccc21,417.12788,[M+H]+,30.0,val,O=C(O)CCn1c2c(c3ccccc31)C[C@H](NS(=O)(=O)c1ccc(F)cc1)CC2 +486743,O=C(O)CCn1c2c(C[C@H](NS(=O)(=O)c3ccc(F)cc3)CC2)c2ccccc21,417.12788,[M+H]+,20.0,val,O=C(O)CCn1c2c(c3ccccc31)C[C@H](NS(=O)(=O)c1ccc(F)cc1)CC2 +486744,O=C(O)CCn1c2c(C[C@H](NS(=O)(=O)c3ccc(F)cc3)CC2)c2ccccc21,415.11333,[M-H]-,20.0,val,O=C(O)CCn1c2c(c3ccccc31)C[C@H](NS(=O)(=O)c1ccc(F)cc1)CC2 +486745,O=C(O)CCn1c2c(C[C@H](NS(=O)(=O)c3ccc(F)cc3)CC2)c2ccccc21,415.11333,[M-H]-,20.0,val,O=C(O)CCn1c2c(c3ccccc31)C[C@H](NS(=O)(=O)c1ccc(F)cc1)CC2 +486746,O=C(O)CCn1c2c(C[C@H](NS(=O)(=O)c3ccc(F)cc3)CC2)c2ccccc21,415.11333,[M-H]-,60.0,val,O=C(O)CCn1c2c(c3ccccc31)C[C@H](NS(=O)(=O)c1ccc(F)cc1)CC2 +486747,O=C(O)CCn1c2c(C[C@H](NS(=O)(=O)c3ccc(F)cc3)CC2)c2ccccc21,415.11333,[M-H]-,30.0,val,O=C(O)CCn1c2c(c3ccccc31)C[C@H](NS(=O)(=O)c1ccc(F)cc1)CC2 +486748,O=C(O)CCn1c2c(C[C@H](NS(=O)(=O)c3ccc(F)cc3)CC2)c2ccccc21,415.11333,[M-H]-,20.0,val,O=C(O)CCn1c2c(c3ccccc31)C[C@H](NS(=O)(=O)c1ccc(F)cc1)CC2 +486749,O=C(O)CCn1c2c(C[C@H](NS(=O)(=O)c3ccc(F)cc3)CC2)c2ccccc21,415.11333,[M-H]-,60.0,val,O=C(O)CCn1c2c(c3ccccc31)C[C@H](NS(=O)(=O)c1ccc(F)cc1)CC2 +486750,O=C(O)CCn1c2c(C[C@H](NS(=O)(=O)c3ccc(F)cc3)CC2)c2ccccc21,415.11333,[M-H]-,30.0,val,O=C(O)CCn1c2c(c3ccccc31)C[C@H](NS(=O)(=O)c1ccc(F)cc1)CC2 +486751,O=C(O)CCn1c2c(C[C@H](NS(=O)(=O)c3ccc(F)cc3)CC2)c2ccccc21,415.11333,[M-H]-,20.0,val,O=C(O)CCn1c2c(c3ccccc31)C[C@H](NS(=O)(=O)c1ccc(F)cc1)CC2 +486752,O=C(O)CCn1c2c(C[C@H](NS(=O)(=O)c3ccc(F)cc3)CC2)c2ccccc21,451.09001,[M+Cl]-,20.0,val,O=C(O)CCn1c2c(c3ccccc31)C[C@H](NS(=O)(=O)c1ccc(F)cc1)CC2 +486753,O=C(O)CCn1c2c(C[C@H](NS(=O)(=O)c3ccc(F)cc3)CC2)c2ccccc21,451.09001,[M+Cl]-,20.0,val,O=C(O)CCn1c2c(c3ccccc31)C[C@H](NS(=O)(=O)c1ccc(F)cc1)CC2 +486754,O=C(O)CCn1c2c(C[C@H](NS(=O)(=O)c3ccc(F)cc3)CC2)c2ccccc21,451.09001,[M+Cl]-,60.0,val,O=C(O)CCn1c2c(c3ccccc31)C[C@H](NS(=O)(=O)c1ccc(F)cc1)CC2 +486755,O=C(O)CCn1c2c(C[C@H](NS(=O)(=O)c3ccc(F)cc3)CC2)c2ccccc21,451.09001,[M+Cl]-,15.0,val,O=C(O)CCn1c2c(c3ccccc31)C[C@H](NS(=O)(=O)c1ccc(F)cc1)CC2 +486756,O=C(O)CCn1c2c(C[C@H](NS(=O)(=O)c3ccc(F)cc3)CC2)c2ccccc21,451.09001,[M+Cl]-,20.0,val,O=C(O)CCn1c2c(c3ccccc31)C[C@H](NS(=O)(=O)c1ccc(F)cc1)CC2 +486757,O=C(O)CCn1c2c(C[C@H](NS(=O)(=O)c3ccc(F)cc3)CC2)c2ccccc21,417.12788,[M+H]+,20.0,val,O=C(O)CCn1c2c(c3ccccc31)C[C@H](NS(=O)(=O)c1ccc(F)cc1)CC2 +486758,O=C(O)CCn1c2c(C[C@H](NS(=O)(=O)c3ccc(F)cc3)CC2)c2ccccc21,417.12788,[M+H]+,20.0,val,O=C(O)CCn1c2c(c3ccccc31)C[C@H](NS(=O)(=O)c1ccc(F)cc1)CC2 +486759,O=C(O)CCn1c2c(C[C@H](NS(=O)(=O)c3ccc(F)cc3)CC2)c2ccccc21,417.12788,[M+H]+,60.0,val,O=C(O)CCn1c2c(c3ccccc31)C[C@H](NS(=O)(=O)c1ccc(F)cc1)CC2 +486760,O=C(O)CCn1c2c(C[C@H](NS(=O)(=O)c3ccc(F)cc3)CC2)c2ccccc21,417.12788,[M+H]+,30.0,val,O=C(O)CCn1c2c(c3ccccc31)C[C@H](NS(=O)(=O)c1ccc(F)cc1)CC2 +486761,O=C(O)CCn1c2c(C[C@H](NS(=O)(=O)c3ccc(F)cc3)CC2)c2ccccc21,417.12788,[M+H]+,20.0,val,O=C(O)CCn1c2c(c3ccccc31)C[C@H](NS(=O)(=O)c1ccc(F)cc1)CC2 +486762,O=C(O)CCn1c2c(C[C@H](NS(=O)(=O)c3ccc(F)cc3)CC2)c2ccccc21,417.12788,[M+H]+,60.0,val,O=C(O)CCn1c2c(c3ccccc31)C[C@H](NS(=O)(=O)c1ccc(F)cc1)CC2 +486763,O=C(O)CCn1c2c(C[C@H](NS(=O)(=O)c3ccc(F)cc3)CC2)c2ccccc21,417.12788,[M+H]+,30.0,val,O=C(O)CCn1c2c(c3ccccc31)C[C@H](NS(=O)(=O)c1ccc(F)cc1)CC2 +486764,O=C(O)CCn1c2c(C[C@H](NS(=O)(=O)c3ccc(F)cc3)CC2)c2ccccc21,417.12788,[M+H]+,20.0,val,O=C(O)CCn1c2c(c3ccccc31)C[C@H](NS(=O)(=O)c1ccc(F)cc1)CC2 +486765,CCOC(=O)C1CCc2c1nc(NC(=O)C(c1ccccc1)n1cccc1)s2,394.12309,[M-H]-,20.0,val,CCOC(=O)C1CCc2sc(NC(=O)C(c3ccccc3)n3cccc3)nc21 +486766,CCOC(=O)C1CCc2c1nc(NC(=O)C(c1ccccc1)n1cccc1)s2,394.12309,[M-H]-,20.0,val,CCOC(=O)C1CCc2sc(NC(=O)C(c3ccccc3)n3cccc3)nc21 +486767,CCOC(=O)C1CCc2c1nc(NC(=O)C(c1ccccc1)n1cccc1)s2,394.12309,[M-H]-,60.0,val,CCOC(=O)C1CCc2sc(NC(=O)C(c3ccccc3)n3cccc3)nc21 +486768,CCOC(=O)C1CCc2c1nc(NC(=O)C(c1ccccc1)n1cccc1)s2,394.12309,[M-H]-,30.0,val,CCOC(=O)C1CCc2sc(NC(=O)C(c3ccccc3)n3cccc3)nc21 +486769,CCOC(=O)C1CCc2c1nc(NC(=O)C(c1ccccc1)n1cccc1)s2,394.12309,[M-H]-,20.0,val,CCOC(=O)C1CCc2sc(NC(=O)C(c3ccccc3)n3cccc3)nc21 +486770,CCOC(=O)C1CCc2c1nc(NC(=O)C(c1ccccc1)n1cccc1)s2,394.12309,[M-H]-,60.0,val,CCOC(=O)C1CCc2sc(NC(=O)C(c3ccccc3)n3cccc3)nc21 +486771,CCOC(=O)C1CCc2c1nc(NC(=O)C(c1ccccc1)n1cccc1)s2,394.12309,[M-H]-,30.0,val,CCOC(=O)C1CCc2sc(NC(=O)C(c3ccccc3)n3cccc3)nc21 +486772,CCOC(=O)C1CCc2c1nc(NC(=O)C(c1ccccc1)n1cccc1)s2,394.12309,[M-H]-,20.0,val,CCOC(=O)C1CCc2sc(NC(=O)C(c3ccccc3)n3cccc3)nc21 +486773,CC/C(CC(c1ccccc1)c1c(O)c2ccccc2oc1=O)=N\NC(N)=S,394.12309,[M-H]-,20.0,val,CC/C(CC(c1ccccc1)c1c(O)c2ccccc2oc1=O)=N\NC(N)=S +486774,CC/C(CC(c1ccccc1)c1c(O)c2ccccc2oc1=O)=N\NC(N)=S,394.12309,[M-H]-,20.0,val,CC/C(CC(c1ccccc1)c1c(O)c2ccccc2oc1=O)=N\NC(N)=S +486775,CC/C(CC(c1ccccc1)c1c(O)c2ccccc2oc1=O)=N\NC(N)=S,394.12309,[M-H]-,60.0,val,CC/C(CC(c1ccccc1)c1c(O)c2ccccc2oc1=O)=N\NC(N)=S +486776,CC/C(CC(c1ccccc1)c1c(O)c2ccccc2oc1=O)=N\NC(N)=S,394.12309,[M-H]-,15.0,val,CC/C(CC(c1ccccc1)c1c(O)c2ccccc2oc1=O)=N\NC(N)=S +486777,CC/C(CC(c1ccccc1)c1c(O)c2ccccc2oc1=O)=N\NC(N)=S,394.12309,[M-H]-,20.0,val,CC/C(CC(c1ccccc1)c1c(O)c2ccccc2oc1=O)=N\NC(N)=S +486778,CC/C(CC(c1ccccc1)c1c(O)c2ccccc2oc1=O)=N\NC(N)=S,394.12309,[M-H]-,60.0,val,CC/C(CC(c1ccccc1)c1c(O)c2ccccc2oc1=O)=N\NC(N)=S +486779,CC/C(CC(c1ccccc1)c1c(O)c2ccccc2oc1=O)=N\NC(N)=S,394.12309,[M-H]-,15.0,val,CC/C(CC(c1ccccc1)c1c(O)c2ccccc2oc1=O)=N\NC(N)=S +486780,CC/C(CC(c1ccccc1)c1c(O)c2ccccc2oc1=O)=N\NC(N)=S,394.12309,[M-H]-,20.0,val,CC/C(CC(c1ccccc1)c1c(O)c2ccccc2oc1=O)=N\NC(N)=S +486781,CCOC(=O)C1CCc2c1nc(NC(=O)C(c1ccccc1)n1cccc1)s2,396.13764,[M+H]+,20.0,val,CCOC(=O)C1CCc2sc(NC(=O)C(c3ccccc3)n3cccc3)nc21 +486782,CCOC(=O)C1CCc2c1nc(NC(=O)C(c1ccccc1)n1cccc1)s2,396.13764,[M+H]+,20.0,val,CCOC(=O)C1CCc2sc(NC(=O)C(c3ccccc3)n3cccc3)nc21 +486783,CCOC(=O)C1CCc2c1nc(NC(=O)C(c1ccccc1)n1cccc1)s2,396.13764,[M+H]+,60.0,val,CCOC(=O)C1CCc2sc(NC(=O)C(c3ccccc3)n3cccc3)nc21 +486784,CCOC(=O)C1CCc2c1nc(NC(=O)C(c1ccccc1)n1cccc1)s2,396.13764,[M+H]+,30.0,val,CCOC(=O)C1CCc2sc(NC(=O)C(c3ccccc3)n3cccc3)nc21 +486785,CCOC(=O)C1CCc2c1nc(NC(=O)C(c1ccccc1)n1cccc1)s2,396.13764,[M+H]+,20.0,val,CCOC(=O)C1CCc2sc(NC(=O)C(c3ccccc3)n3cccc3)nc21 +486786,CC/C(CC(c1ccccc1)c1c(O)c2ccccc2oc1=O)=N\NC(N)=S,396.13764,[M+H]+,20.0,val,CC/C(CC(c1ccccc1)c1c(O)c2ccccc2oc1=O)=N\NC(N)=S +486787,CC/C(CC(c1ccccc1)c1c(O)c2ccccc2oc1=O)=N\NC(N)=S,396.13764,[M+H]+,20.0,val,CC/C(CC(c1ccccc1)c1c(O)c2ccccc2oc1=O)=N\NC(N)=S +486788,CC/C(CC(c1ccccc1)c1c(O)c2ccccc2oc1=O)=N\NC(N)=S,396.13764,[M+H]+,60.0,val,CC/C(CC(c1ccccc1)c1c(O)c2ccccc2oc1=O)=N\NC(N)=S +486789,CC/C(CC(c1ccccc1)c1c(O)c2ccccc2oc1=O)=N\NC(N)=S,396.13764,[M+H]+,30.0,val,CC/C(CC(c1ccccc1)c1c(O)c2ccccc2oc1=O)=N\NC(N)=S +486790,CC/C(CC(c1ccccc1)c1c(O)c2ccccc2oc1=O)=N\NC(N)=S,396.13764,[M+H]+,20.0,val,CC/C(CC(c1ccccc1)c1c(O)c2ccccc2oc1=O)=N\NC(N)=S +486791,COC(=O)[C@H](CCSC)NC(=O)c1cc(-c2ccccn2)nc2ccccc12,396.13764,[M+H]+,20.0,val,COC(=O)[C@H](CCSC)NC(=O)c1cc(-c2ccccn2)nc2ccccc12 +486792,COC(=O)[C@H](CCSC)NC(=O)c1cc(-c2ccccn2)nc2ccccc12,396.13764,[M+H]+,20.0,val,COC(=O)[C@H](CCSC)NC(=O)c1cc(-c2ccccn2)nc2ccccc12 +486793,COC(=O)[C@H](CCSC)NC(=O)c1cc(-c2ccccn2)nc2ccccc12,396.13764,[M+H]+,60.0,val,COC(=O)[C@H](CCSC)NC(=O)c1cc(-c2ccccn2)nc2ccccc12 +486794,COC(=O)[C@H](CCSC)NC(=O)c1cc(-c2ccccn2)nc2ccccc12,396.13764,[M+H]+,20.0,val,COC(=O)[C@H](CCSC)NC(=O)c1cc(-c2ccccn2)nc2ccccc12 +486795,COC(=O)[C@H](CCSC)NC(=O)c1cc(-c2ccccn2)nc2ccccc12,396.13764,[M+H]+,45.0,val,COC(=O)[C@H](CCSC)NC(=O)c1cc(-c2ccccn2)nc2ccccc12 +486796,COC(=O)[C@H](CCSC)NC(=O)c1cc(-c2ccccn2)nc2ccccc12,396.13764,[M+H]+,60.0,val,COC(=O)[C@H](CCSC)NC(=O)c1cc(-c2ccccn2)nc2ccccc12 +486797,COC(=O)[C@H](CCSC)NC(=O)c1cc(-c2ccccn2)nc2ccccc12,396.13764,[M+H]+,20.0,val,COC(=O)[C@H](CCSC)NC(=O)c1cc(-c2ccccn2)nc2ccccc12 +486798,COC(=O)[C@H](CCSC)NC(=O)c1cc(-c2ccccn2)nc2ccccc12,396.13764,[M+H]+,45.0,val,COC(=O)[C@H](CCSC)NC(=O)c1cc(-c2ccccn2)nc2ccccc12 +486799,O=C1NCCCn2cc(S(=O)(=O)N(Cc3ccccc3)c3ccccc3)cc21,440.12857,[M+FA]-,20.0,val,O=C1NCCCn2cc(S(=O)(=O)N(Cc3ccccc3)c3ccccc3)cc21 +486800,O=C1NCCCn2cc(S(=O)(=O)N(Cc3ccccc3)c3ccccc3)cc21,440.12857,[M+FA]-,15.0,val,O=C1NCCCn2cc(S(=O)(=O)N(Cc3ccccc3)c3ccccc3)cc21 +486801,O=C1NCCCn2cc(S(=O)(=O)N(Cc3ccccc3)c3ccccc3)cc21,440.12857,[M+FA]-,60.0,val,O=C1NCCCn2cc(S(=O)(=O)N(Cc3ccccc3)c3ccccc3)cc21 +486802,COc1cccc2cc(C(=O)NCCn3nc(C)c(-c4ccsc4)c3C)oc12,396.13764,[M+H]+,20.0,val,COc1cccc2cc(C(=O)NCCn3nc(C)c(-c4ccsc4)c3C)oc12 +486803,COc1cccc2cc(C(=O)NCCn3nc(C)c(-c4ccsc4)c3C)oc12,396.13764,[M+H]+,20.0,val,COc1cccc2cc(C(=O)NCCn3nc(C)c(-c4ccsc4)c3C)oc12 +486804,COc1cccc2cc(C(=O)NCCn3nc(C)c(-c4ccsc4)c3C)oc12,396.13764,[M+H]+,60.0,val,COc1cccc2cc(C(=O)NCCn3nc(C)c(-c4ccsc4)c3C)oc12 +486805,COc1cccc2cc(C(=O)NCCn3nc(C)c(-c4ccsc4)c3C)oc12,396.13764,[M+H]+,30.0,val,COc1cccc2cc(C(=O)NCCn3nc(C)c(-c4ccsc4)c3C)oc12 +486806,COc1cccc2cc(C(=O)NCCn3nc(C)c(-c4ccsc4)c3C)oc12,396.13764,[M+H]+,20.0,val,COc1cccc2cc(C(=O)NCCn3nc(C)c(-c4ccsc4)c3C)oc12 +486807,COc1cccc2cc(C(=O)NCCn3nc(C)c(-c4ccsc4)c3C)oc12,396.13764,[M+H]+,60.0,val,COc1cccc2cc(C(=O)NCCn3nc(C)c(-c4ccsc4)c3C)oc12 +486808,COc1cccc2cc(C(=O)NCCn3nc(C)c(-c4ccsc4)c3C)oc12,396.13764,[M+H]+,30.0,val,COc1cccc2cc(C(=O)NCCn3nc(C)c(-c4ccsc4)c3C)oc12 +486809,COc1cccc2cc(C(=O)NCCn3nc(C)c(-c4ccsc4)c3C)oc12,396.13764,[M+H]+,20.0,val,COc1cccc2cc(C(=O)NCCn3nc(C)c(-c4ccsc4)c3C)oc12 +486810,COc1cccc2cc(C(=O)NCC(c3ccsc3)n3nc(C)cc3C)oc12,396.13764,[M+H]+,20.0,val,COc1cccc2cc(C(=O)NCC(c3ccsc3)n3nc(C)cc3C)oc12 +486811,COc1cccc2cc(C(=O)NCC(c3ccsc3)n3nc(C)cc3C)oc12,396.13764,[M+H]+,20.0,val,COc1cccc2cc(C(=O)NCC(c3ccsc3)n3nc(C)cc3C)oc12 +486812,COc1cccc2cc(C(=O)NCC(c3ccsc3)n3nc(C)cc3C)oc12,396.13764,[M+H]+,60.0,val,COc1cccc2cc(C(=O)NCC(c3ccsc3)n3nc(C)cc3C)oc12 +486813,COc1cccc2cc(C(=O)NCC(c3ccsc3)n3nc(C)cc3C)oc12,396.13764,[M+H]+,30.0,val,COc1cccc2cc(C(=O)NCC(c3ccsc3)n3nc(C)cc3C)oc12 +486814,COc1cccc2cc(C(=O)NCC(c3ccsc3)n3nc(C)cc3C)oc12,396.13764,[M+H]+,20.0,val,COc1cccc2cc(C(=O)NCC(c3ccsc3)n3nc(C)cc3C)oc12 +486815,COc1cccc2cc(C(=O)NCC(c3ccsc3)n3nc(C)cc3C)oc12,396.13764,[M+H]+,60.0,val,COc1cccc2cc(C(=O)NCC(c3ccsc3)n3nc(C)cc3C)oc12 +486816,COc1cccc2cc(C(=O)NCC(c3ccsc3)n3nc(C)cc3C)oc12,396.13764,[M+H]+,30.0,val,COc1cccc2cc(C(=O)NCC(c3ccsc3)n3nc(C)cc3C)oc12 +486817,COc1cccc2cc(C(=O)NCC(c3ccsc3)n3nc(C)cc3C)oc12,396.13764,[M+H]+,20.0,val,COc1cccc2cc(C(=O)NCC(c3ccsc3)n3nc(C)cc3C)oc12 +486818,COC(=O)c1ccccc1NC(=O)CSc1nc2c(cc1C#N)CCCCC2,396.13764,[M+H]+,20.0,val,COC(=O)c1ccccc1NC(=O)CSc1nc2c(cc1C#N)CCCCC2 +486819,Cc1cccc(-n2ccnc2SCC(=O)Nc2ccc3c(c2)OCCO3)c1C,396.13764,[M+H]+,20.0,val,Cc1cccc(-n2ccnc2SCC(=O)Nc2ccc3c(c2)OCCO3)c1C +486820,Cc1cccc(-n2ccnc2SCC(=O)Nc2ccc3c(c2)OCCO3)c1C,396.13764,[M+H]+,20.0,val,Cc1cccc(-n2ccnc2SCC(=O)Nc2ccc3c(c2)OCCO3)c1C +486821,Cc1cccc(-n2ccnc2SCC(=O)Nc2ccc3c(c2)OCCO3)c1C,396.13764,[M+H]+,60.0,val,Cc1cccc(-n2ccnc2SCC(=O)Nc2ccc3c(c2)OCCO3)c1C +486822,Cc1cccc(-n2ccnc2SCC(=O)Nc2ccc3c(c2)OCCO3)c1C,396.13764,[M+H]+,30.0,val,Cc1cccc(-n2ccnc2SCC(=O)Nc2ccc3c(c2)OCCO3)c1C +486823,Cc1cccc(-n2ccnc2SCC(=O)Nc2ccc3c(c2)OCCO3)c1C,396.13764,[M+H]+,20.0,val,Cc1cccc(-n2ccnc2SCC(=O)Nc2ccc3c(c2)OCCO3)c1C +486824,Cc1cccc(-n2ccnc2SCC(=O)Nc2ccc3c(c2)OCCO3)c1C,396.13764,[M+H]+,30.0,val,Cc1cccc(-n2ccnc2SCC(=O)Nc2ccc3c(c2)OCCO3)c1C +486825,Cc1cccc(-n2ccnc2SCC(=O)Nc2ccc3c(c2)OCCO3)c1C,396.13764,[M+H]+,60.0,val,Cc1cccc(-n2ccnc2SCC(=O)Nc2ccc3c(c2)OCCO3)c1C +486826,Cc1cccc(-n2ccnc2SCC(=O)Nc2ccc3c(c2)OCCO3)c1C,396.13764,[M+H]+,20.0,val,Cc1cccc(-n2ccnc2SCC(=O)Nc2ccc3c(c2)OCCO3)c1C +486827,COc1ccccc1-n1ccnc(SCC(=O)Nc2cc(C)ccc2C)c1=O,396.13764,[M+H]+,20.0,val,COc1ccccc1-n1ccnc(SCC(=O)Nc2cc(C)ccc2C)c1=O +486828,COc1ccccc1-n1ccnc(SCC(=O)Nc2cc(C)ccc2C)c1=O,396.13764,[M+H]+,20.0,val,COc1ccccc1-n1ccnc(SCC(=O)Nc2cc(C)ccc2C)c1=O +486829,COc1ccccc1-n1ccnc(SCC(=O)Nc2cc(C)ccc2C)c1=O,396.13764,[M+H]+,60.0,val,COc1ccccc1-n1ccnc(SCC(=O)Nc2cc(C)ccc2C)c1=O +486830,COc1ccccc1-n1ccnc(SCC(=O)Nc2cc(C)ccc2C)c1=O,396.13764,[M+H]+,15.0,val,COc1ccccc1-n1ccnc(SCC(=O)Nc2cc(C)ccc2C)c1=O +486831,COc1ccccc1-n1ccnc(SCC(=O)Nc2cc(C)ccc2C)c1=O,396.13764,[M+H]+,20.0,val,COc1ccccc1-n1ccnc(SCC(=O)Nc2cc(C)ccc2C)c1=O +486832,COc1ccccc1-n1ccnc(SCC(=O)Nc2cc(C)ccc2C)c1=O,396.13764,[M+H]+,60.0,val,COc1ccccc1-n1ccnc(SCC(=O)Nc2cc(C)ccc2C)c1=O +486833,COc1ccccc1-n1ccnc(SCC(=O)Nc2cc(C)ccc2C)c1=O,396.13764,[M+H]+,20.0,val,COc1ccccc1-n1ccnc(SCC(=O)Nc2cc(C)ccc2C)c1=O +486834,COc1ccccc1-n1ccnc(SCC(=O)Nc2cc(C)ccc2C)c1=O,396.13764,[M+H]+,15.0,val,COc1ccccc1-n1ccnc(SCC(=O)Nc2cc(C)ccc2C)c1=O +486835,O=C1NCCCn2cc(S(=O)(=O)N(Cc3ccccc3)c3ccccc3)cc21,396.13764,[M+H]+,20.0,val,O=C1NCCCn2cc(S(=O)(=O)N(Cc3ccccc3)c3ccccc3)cc21 +486836,O=C1NCCCn2cc(S(=O)(=O)N(Cc3ccccc3)c3ccccc3)cc21,396.13764,[M+H]+,20.0,val,O=C1NCCCn2cc(S(=O)(=O)N(Cc3ccccc3)c3ccccc3)cc21 +486837,O=C1NCCCn2cc(S(=O)(=O)N(Cc3ccccc3)c3ccccc3)cc21,396.13764,[M+H]+,30.0,val,O=C1NCCCn2cc(S(=O)(=O)N(Cc3ccccc3)c3ccccc3)cc21 +486838,O=C1NCCCn2cc(S(=O)(=O)N(Cc3ccccc3)c3ccccc3)cc21,396.13764,[M+H]+,60.0,val,O=C1NCCCn2cc(S(=O)(=O)N(Cc3ccccc3)c3ccccc3)cc21 +486839,O=C1NCCCn2cc(S(=O)(=O)N(Cc3ccccc3)c3ccccc3)cc21,396.13764,[M+H]+,15.0,val,O=C1NCCCn2cc(S(=O)(=O)N(Cc3ccccc3)c3ccccc3)cc21 +486840,O=C1NCCCn2cc(S(=O)(=O)N(Cc3ccccc3)c3ccccc3)cc21,396.13764,[M+H]+,20.0,val,O=C1NCCCn2cc(S(=O)(=O)N(Cc3ccccc3)c3ccccc3)cc21 +486841,O=C1NCCCn2cc(S(=O)(=O)N(Cc3ccccc3)c3ccccc3)cc21,396.13764,[M+H]+,60.0,val,O=C1NCCCn2cc(S(=O)(=O)N(Cc3ccccc3)c3ccccc3)cc21 +486842,O=C1NCCCn2cc(S(=O)(=O)N(Cc3ccccc3)c3ccccc3)cc21,396.13764,[M+H]+,20.0,val,O=C1NCCCn2cc(S(=O)(=O)N(Cc3ccccc3)c3ccccc3)cc21 +486843,O=C(Nc1cc2c(CCOC2)nc1)C1CC(=O)N(c2cc3c(cc2)OCCO3)C1,394.14085,[M-H]-,20.0,val,O=C(Nc1cnc2c(c1)COCC2)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1 +486844,O=C(Nc1cc2c(CCOC2)nc1)C1CC(=O)N(c2cc3c(cc2)OCCO3)C1,394.14085,[M-H]-,20.0,val,O=C(Nc1cnc2c(c1)COCC2)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1 +486845,O=C(Nc1cc2c(CCOC2)nc1)C1CC(=O)N(c2cc3c(cc2)OCCO3)C1,394.14085,[M-H]-,60.0,val,O=C(Nc1cnc2c(c1)COCC2)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1 +486846,O=C(Nc1cc2c(CCOC2)nc1)C1CC(=O)N(c2cc3c(cc2)OCCO3)C1,394.14085,[M-H]-,30.0,val,O=C(Nc1cnc2c(c1)COCC2)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1 +486847,O=C(Nc1cc2c(CCOC2)nc1)C1CC(=O)N(c2cc3c(cc2)OCCO3)C1,394.14085,[M-H]-,20.0,val,O=C(Nc1cnc2c(c1)COCC2)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1 +486848,O=C(Nc1cc2c(CCOC2)nc1)C1CC(=O)N(c2cc3c(cc2)OCCO3)C1,394.14085,[M-H]-,60.0,val,O=C(Nc1cnc2c(c1)COCC2)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1 +486849,O=C(Nc1cc2c(CCOC2)nc1)C1CC(=O)N(c2cc3c(cc2)OCCO3)C1,394.14085,[M-H]-,30.0,val,O=C(Nc1cnc2c(c1)COCC2)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1 +486850,O=C(Nc1cc2c(CCOC2)nc1)C1CC(=O)N(c2cc3c(cc2)OCCO3)C1,394.14085,[M-H]-,20.0,val,O=C(Nc1cnc2c(c1)COCC2)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1 +486851,O=C(Nc1cc2c(CCOC2)nc1)C1CC(=O)N(c2cc3c(cc2)OCCO3)C1,430.11752,[M+Cl]-,20.0,val,O=C(Nc1cnc2c(c1)COCC2)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1 +486852,O=C(Nc1cc2c(CCOC2)nc1)C1CC(=O)N(c2cc3c(cc2)OCCO3)C1,430.11752,[M+Cl]-,20.0,val,O=C(Nc1cnc2c(c1)COCC2)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1 +486853,O=C(Nc1cc2c(CCOC2)nc1)C1CC(=O)N(c2cc3c(cc2)OCCO3)C1,430.11752,[M+Cl]-,60.0,val,O=C(Nc1cnc2c(c1)COCC2)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1 +486854,O=C(Nc1cc2c(CCOC2)nc1)C1CC(=O)N(c2cc3c(cc2)OCCO3)C1,430.11752,[M+Cl]-,15.0,val,O=C(Nc1cnc2c(c1)COCC2)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1 +486855,O=C(Nc1cc2c(CCOC2)nc1)C1CC(=O)N(c2cc3c(cc2)OCCO3)C1,430.11752,[M+Cl]-,20.0,val,O=C(Nc1cnc2c(c1)COCC2)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1 +486856,O=C(Nc1cc2c(CCOC2)nc1)C1CC(=O)N(c2cc3c(cc2)OCCO3)C1,440.14632,[M+FA]-,20.0,val,O=C(Nc1cnc2c(c1)COCC2)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1 +486857,O=C(Nc1cc2c(CCOC2)nc1)C1CC(=O)N(c2cc3c(cc2)OCCO3)C1,440.14632,[M+FA]-,20.0,val,O=C(Nc1cnc2c(c1)COCC2)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1 +486858,O=C(Nc1cc2c(CCOC2)nc1)C1CC(=O)N(c2cc3c(cc2)OCCO3)C1,440.14632,[M+FA]-,60.0,val,O=C(Nc1cnc2c(c1)COCC2)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1 +486859,O=C(Nc1cc2c(CCOC2)nc1)C1CC(=O)N(c2cc3c(cc2)OCCO3)C1,440.14632,[M+FA]-,15.0,val,O=C(Nc1cnc2c(c1)COCC2)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1 +486860,O=C(Nc1cc2c(CCOC2)nc1)C1CC(=O)N(c2cc3c(cc2)OCCO3)C1,440.14632,[M+FA]-,20.0,val,O=C(Nc1cnc2c(c1)COCC2)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1 +486861,O=C(Nc1cc2c(CCOC2)nc1)C1CC(=O)N(c2cc3c(cc2)OCCO3)C1,396.1554,[M+H]+,20.0,val,O=C(Nc1cnc2c(c1)COCC2)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1 +486862,O=C(Nc1cc2c(CCOC2)nc1)C1CC(=O)N(c2cc3c(cc2)OCCO3)C1,396.1554,[M+H]+,20.0,val,O=C(Nc1cnc2c(c1)COCC2)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1 +486863,O=C(Nc1cc2c(CCOC2)nc1)C1CC(=O)N(c2cc3c(cc2)OCCO3)C1,396.1554,[M+H]+,60.0,val,O=C(Nc1cnc2c(c1)COCC2)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1 +486864,O=C(Nc1cc2c(CCOC2)nc1)C1CC(=O)N(c2cc3c(cc2)OCCO3)C1,396.1554,[M+H]+,30.0,val,O=C(Nc1cnc2c(c1)COCC2)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1 +486865,O=C(Nc1cc2c(CCOC2)nc1)C1CC(=O)N(c2cc3c(cc2)OCCO3)C1,396.1554,[M+H]+,20.0,val,O=C(Nc1cnc2c(c1)COCC2)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1 +486866,O=C(Nc1cc2c(CCOC2)nc1)C1CC(=O)N(c2cc3c(cc2)OCCO3)C1,396.1554,[M+H]+,60.0,val,O=C(Nc1cnc2c(c1)COCC2)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1 +486867,O=C(Nc1cc2c(CCOC2)nc1)C1CC(=O)N(c2cc3c(cc2)OCCO3)C1,396.1554,[M+H]+,30.0,val,O=C(Nc1cnc2c(c1)COCC2)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1 +486868,O=C(Nc1cc2c(CCOC2)nc1)C1CC(=O)N(c2cc3c(cc2)OCCO3)C1,396.1554,[M+H]+,20.0,val,O=C(Nc1cnc2c(c1)COCC2)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1 +486869,CC(C)[C@@H](C(=O)N[C@H](C(=O)O)c1ccccc1)n1c(=O)[nH]c2ccccc2c1=O,394.14085,[M-H]-,20.0,val,CC(C)[C@@H](C(=O)N[C@H](C(=O)O)c1ccccc1)n1c(=O)[nH]c2ccccc2c1=O +486870,CC(C)[C@@H](C(=O)N[C@H](C(=O)O)c1ccccc1)n1c(=O)[nH]c2ccccc2c1=O,394.14085,[M-H]-,20.0,val,CC(C)[C@@H](C(=O)N[C@H](C(=O)O)c1ccccc1)n1c(=O)[nH]c2ccccc2c1=O +486871,CC(C)[C@@H](C(=O)N[C@H](C(=O)O)c1ccccc1)n1c(=O)[nH]c2ccccc2c1=O,394.14085,[M-H]-,60.0,val,CC(C)[C@@H](C(=O)N[C@H](C(=O)O)c1ccccc1)n1c(=O)[nH]c2ccccc2c1=O +486872,CC(C)[C@@H](C(=O)N[C@H](C(=O)O)c1ccccc1)n1c(=O)[nH]c2ccccc2c1=O,394.14085,[M-H]-,30.0,val,CC(C)[C@@H](C(=O)N[C@H](C(=O)O)c1ccccc1)n1c(=O)[nH]c2ccccc2c1=O +486873,CC(C)[C@@H](C(=O)N[C@H](C(=O)O)c1ccccc1)n1c(=O)[nH]c2ccccc2c1=O,394.14085,[M-H]-,20.0,val,CC(C)[C@@H](C(=O)N[C@H](C(=O)O)c1ccccc1)n1c(=O)[nH]c2ccccc2c1=O +486874,CC(C)[C@@H](C(=O)N[C@H](C(=O)O)c1ccccc1)n1c(=O)[nH]c2ccccc2c1=O,394.14085,[M-H]-,60.0,val,CC(C)[C@@H](C(=O)N[C@H](C(=O)O)c1ccccc1)n1c(=O)[nH]c2ccccc2c1=O +486875,CC(C)[C@@H](C(=O)N[C@H](C(=O)O)c1ccccc1)n1c(=O)[nH]c2ccccc2c1=O,394.14085,[M-H]-,30.0,val,CC(C)[C@@H](C(=O)N[C@H](C(=O)O)c1ccccc1)n1c(=O)[nH]c2ccccc2c1=O +486876,CC(C)[C@@H](C(=O)N[C@H](C(=O)O)c1ccccc1)n1c(=O)[nH]c2ccccc2c1=O,394.14085,[M-H]-,20.0,val,CC(C)[C@@H](C(=O)N[C@H](C(=O)O)c1ccccc1)n1c(=O)[nH]c2ccccc2c1=O +486877,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N[C@@H](Cc1ccccc1)C(=O)O,394.14085,[M-H]-,20.0,val,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N[C@@H](Cc1ccccc1)C(=O)O +486878,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N[C@@H](Cc1ccccc1)C(=O)O,394.14085,[M-H]-,20.0,val,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N[C@@H](Cc1ccccc1)C(=O)O +486879,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N[C@@H](Cc1ccccc1)C(=O)O,394.14085,[M-H]-,60.0,val,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N[C@@H](Cc1ccccc1)C(=O)O +486880,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N[C@@H](Cc1ccccc1)C(=O)O,394.14085,[M-H]-,30.0,val,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N[C@@H](Cc1ccccc1)C(=O)O +486881,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N[C@@H](Cc1ccccc1)C(=O)O,394.14085,[M-H]-,20.0,val,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N[C@@H](Cc1ccccc1)C(=O)O +486882,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N[C@@H](Cc1ccccc1)C(=O)O,394.14085,[M-H]-,60.0,val,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N[C@@H](Cc1ccccc1)C(=O)O +486883,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N[C@@H](Cc1ccccc1)C(=O)O,394.14085,[M-H]-,30.0,val,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N[C@@H](Cc1ccccc1)C(=O)O +486884,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N[C@@H](Cc1ccccc1)C(=O)O,394.14085,[M-H]-,20.0,val,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N[C@@H](Cc1ccccc1)C(=O)O +486885,COC(=O)c1ccccc1NC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC,394.14085,[M-H]-,20.0,val,COC(=O)c1ccccc1NC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC +486886,COC(=O)c1ccccc1NC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC,394.14085,[M-H]-,20.0,val,COC(=O)c1ccccc1NC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC +486887,COC(=O)c1ccccc1NC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC,394.14085,[M-H]-,60.0,val,COC(=O)c1ccccc1NC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC +486888,COC(=O)c1ccccc1NC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC,394.14085,[M-H]-,15.0,val,COC(=O)c1ccccc1NC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC +486889,COC(=O)c1ccccc1NC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC,394.14085,[M-H]-,20.0,val,COC(=O)c1ccccc1NC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC +486890,CC(C)[C@@H](C(=O)N[C@H](C(=O)O)c1ccccc1)n1c(=O)[nH]c2ccccc2c1=O,396.1554,[M+H]+,20.0,val,CC(C)[C@@H](C(=O)N[C@H](C(=O)O)c1ccccc1)n1c(=O)[nH]c2ccccc2c1=O +486891,CC(C)[C@@H](C(=O)N[C@H](C(=O)O)c1ccccc1)n1c(=O)[nH]c2ccccc2c1=O,396.1554,[M+H]+,20.0,val,CC(C)[C@@H](C(=O)N[C@H](C(=O)O)c1ccccc1)n1c(=O)[nH]c2ccccc2c1=O +486892,CC(C)[C@@H](C(=O)N[C@H](C(=O)O)c1ccccc1)n1c(=O)[nH]c2ccccc2c1=O,396.1554,[M+H]+,60.0,val,CC(C)[C@@H](C(=O)N[C@H](C(=O)O)c1ccccc1)n1c(=O)[nH]c2ccccc2c1=O +486893,CC(C)[C@@H](C(=O)N[C@H](C(=O)O)c1ccccc1)n1c(=O)[nH]c2ccccc2c1=O,396.1554,[M+H]+,15.0,val,CC(C)[C@@H](C(=O)N[C@H](C(=O)O)c1ccccc1)n1c(=O)[nH]c2ccccc2c1=O +486894,CC(C)[C@@H](C(=O)N[C@H](C(=O)O)c1ccccc1)n1c(=O)[nH]c2ccccc2c1=O,396.1554,[M+H]+,20.0,val,CC(C)[C@@H](C(=O)N[C@H](C(=O)O)c1ccccc1)n1c(=O)[nH]c2ccccc2c1=O +486895,CC(C)[C@@H](C(=O)N[C@H](C(=O)O)c1ccccc1)n1c(=O)[nH]c2ccccc2c1=O,396.1554,[M+H]+,60.0,val,CC(C)[C@@H](C(=O)N[C@H](C(=O)O)c1ccccc1)n1c(=O)[nH]c2ccccc2c1=O +486896,CC(C)[C@@H](C(=O)N[C@H](C(=O)O)c1ccccc1)n1c(=O)[nH]c2ccccc2c1=O,396.1554,[M+H]+,15.0,val,CC(C)[C@@H](C(=O)N[C@H](C(=O)O)c1ccccc1)n1c(=O)[nH]c2ccccc2c1=O +486897,CC(C)[C@@H](C(=O)N[C@H](C(=O)O)c1ccccc1)n1c(=O)[nH]c2ccccc2c1=O,396.1554,[M+H]+,20.0,val,CC(C)[C@@H](C(=O)N[C@H](C(=O)O)c1ccccc1)n1c(=O)[nH]c2ccccc2c1=O +486898,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N[C@@H](Cc1ccccc1)C(=O)O,396.1554,[M+H]+,20.0,val,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N[C@@H](Cc1ccccc1)C(=O)O +486899,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N[C@@H](Cc1ccccc1)C(=O)O,396.1554,[M+H]+,20.0,val,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N[C@@H](Cc1ccccc1)C(=O)O +486900,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N[C@@H](Cc1ccccc1)C(=O)O,396.1554,[M+H]+,60.0,val,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N[C@@H](Cc1ccccc1)C(=O)O +486901,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N[C@@H](Cc1ccccc1)C(=O)O,396.1554,[M+H]+,15.0,val,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N[C@@H](Cc1ccccc1)C(=O)O +486902,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N[C@@H](Cc1ccccc1)C(=O)O,396.1554,[M+H]+,20.0,val,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N[C@@H](Cc1ccccc1)C(=O)O +486903,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N[C@@H](Cc1ccccc1)C(=O)O,396.1554,[M+H]+,60.0,val,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N[C@@H](Cc1ccccc1)C(=O)O +486904,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N[C@@H](Cc1ccccc1)C(=O)O,396.1554,[M+H]+,15.0,val,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N[C@@H](Cc1ccccc1)C(=O)O +486905,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N[C@@H](Cc1ccccc1)C(=O)O,396.1554,[M+H]+,20.0,val,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N[C@@H](Cc1ccccc1)C(=O)O +486906,COC(=O)c1ccccc1NC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC,396.1554,[M+H]+,20.0,val,COC(=O)c1ccccc1NC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC +486907,COC(=O)c1ccccc1NC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC,396.1554,[M+H]+,20.0,val,COC(=O)c1ccccc1NC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC +486908,COC(=O)c1ccccc1NC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC,396.1554,[M+H]+,60.0,val,COC(=O)c1ccccc1NC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC +486909,COC(=O)c1ccccc1NC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC,396.1554,[M+H]+,15.0,val,COC(=O)c1ccccc1NC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC +486910,COC(=O)c1ccccc1NC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC,396.1554,[M+H]+,20.0,val,COC(=O)c1ccccc1NC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC +486911,COc1cc(NC(=O)c2nn(-c3ccc(C)cc3)c(=O)cc2OC)cc(OC)c1,394.14085,[M-H]-,20.0,val,COc1cc(NC(=O)c2nn(-c3ccc(C)cc3)c(=O)cc2OC)cc(OC)c1 +486912,COc1cc(NC(=O)c2nn(-c3ccc(C)cc3)c(=O)cc2OC)cc(OC)c1,394.14085,[M-H]-,20.0,val,COc1cc(NC(=O)c2nn(-c3ccc(C)cc3)c(=O)cc2OC)cc(OC)c1 +486913,COc1cc(NC(=O)c2nn(-c3ccc(C)cc3)c(=O)cc2OC)cc(OC)c1,394.14085,[M-H]-,60.0,val,COc1cc(NC(=O)c2nn(-c3ccc(C)cc3)c(=O)cc2OC)cc(OC)c1 +486914,COc1cc(NC(=O)c2nn(-c3ccc(C)cc3)c(=O)cc2OC)cc(OC)c1,394.14085,[M-H]-,30.0,val,COc1cc(NC(=O)c2nn(-c3ccc(C)cc3)c(=O)cc2OC)cc(OC)c1 +486915,COc1cc(NC(=O)c2nn(-c3ccc(C)cc3)c(=O)cc2OC)cc(OC)c1,394.14085,[M-H]-,20.0,val,COc1cc(NC(=O)c2nn(-c3ccc(C)cc3)c(=O)cc2OC)cc(OC)c1 +486916,COc1cc(NC(=O)c2nn(-c3ccc(C)cc3)c(=O)cc2OC)cc(OC)c1,394.14085,[M-H]-,20.0,val,COc1cc(NC(=O)c2nn(-c3ccc(C)cc3)c(=O)cc2OC)cc(OC)c1 +486917,COc1cc(NC(=O)c2nn(-c3ccc(C)cc3)c(=O)cc2OC)cc(OC)c1,394.14085,[M-H]-,30.0,val,COc1cc(NC(=O)c2nn(-c3ccc(C)cc3)c(=O)cc2OC)cc(OC)c1 +486918,COc1cc(NC(=O)c2nn(-c3ccc(C)cc3)c(=O)cc2OC)cc(OC)c1,394.14085,[M-H]-,60.0,val,COc1cc(NC(=O)c2nn(-c3ccc(C)cc3)c(=O)cc2OC)cc(OC)c1 +486919,COc1cc(NC(=O)c2nn(-c3ccc(C)cc3)c(=O)cc2OC)cc(OC)c1,440.14632,[M+FA]-,20.0,val,COc1cc(NC(=O)c2nn(-c3ccc(C)cc3)c(=O)cc2OC)cc(OC)c1 +486920,COc1cc(NC(=O)c2nn(-c3ccc(C)cc3)c(=O)cc2OC)cc(OC)c1,440.14632,[M+FA]-,20.0,val,COc1cc(NC(=O)c2nn(-c3ccc(C)cc3)c(=O)cc2OC)cc(OC)c1 +486921,COc1cc(NC(=O)c2nn(-c3ccc(C)cc3)c(=O)cc2OC)cc(OC)c1,440.14632,[M+FA]-,60.0,val,COc1cc(NC(=O)c2nn(-c3ccc(C)cc3)c(=O)cc2OC)cc(OC)c1 +486922,COc1cc(NC(=O)c2nn(-c3ccc(C)cc3)c(=O)cc2OC)cc(OC)c1,440.14632,[M+FA]-,15.0,val,COc1cc(NC(=O)c2nn(-c3ccc(C)cc3)c(=O)cc2OC)cc(OC)c1 +486923,COc1cc(NC(=O)c2nn(-c3ccc(C)cc3)c(=O)cc2OC)cc(OC)c1,440.14632,[M+FA]-,20.0,val,COc1cc(NC(=O)c2nn(-c3ccc(C)cc3)c(=O)cc2OC)cc(OC)c1 +486924,COc1cc(NC(=O)c2nn(-c3ccc(C)cc3)c(=O)cc2OC)cc(OC)c1,396.1554,[M+H]+,20.0,val,COc1cc(NC(=O)c2nn(-c3ccc(C)cc3)c(=O)cc2OC)cc(OC)c1 +486925,COc1cc(NC(=O)c2nn(-c3ccc(C)cc3)c(=O)cc2OC)cc(OC)c1,396.1554,[M+H]+,20.0,val,COc1cc(NC(=O)c2nn(-c3ccc(C)cc3)c(=O)cc2OC)cc(OC)c1 +486926,COc1cc(NC(=O)c2nn(-c3ccc(C)cc3)c(=O)cc2OC)cc(OC)c1,396.1554,[M+H]+,60.0,val,COc1cc(NC(=O)c2nn(-c3ccc(C)cc3)c(=O)cc2OC)cc(OC)c1 +486927,COc1cc(NC(=O)c2nn(-c3ccc(C)cc3)c(=O)cc2OC)cc(OC)c1,396.1554,[M+H]+,30.0,val,COc1cc(NC(=O)c2nn(-c3ccc(C)cc3)c(=O)cc2OC)cc(OC)c1 +486928,COc1cc(NC(=O)c2nn(-c3ccc(C)cc3)c(=O)cc2OC)cc(OC)c1,396.1554,[M+H]+,20.0,val,COc1cc(NC(=O)c2nn(-c3ccc(C)cc3)c(=O)cc2OC)cc(OC)c1 +486929,COc1cc(NC(=O)c2nn(-c3ccc(C)cc3)c(=O)cc2OC)cc(OC)c1,396.1554,[M+H]+,60.0,val,COc1cc(NC(=O)c2nn(-c3ccc(C)cc3)c(=O)cc2OC)cc(OC)c1 +486930,COc1cc(NC(=O)c2nn(-c3ccc(C)cc3)c(=O)cc2OC)cc(OC)c1,396.1554,[M+H]+,30.0,val,COc1cc(NC(=O)c2nn(-c3ccc(C)cc3)c(=O)cc2OC)cc(OC)c1 +486931,COc1cc(NC(=O)c2nn(-c3ccc(C)cc3)c(=O)cc2OC)cc(OC)c1,396.1554,[M+H]+,20.0,val,COc1cc(NC(=O)c2nn(-c3ccc(C)cc3)c(=O)cc2OC)cc(OC)c1 +486932,O=C1c2ccccc2C(=O)N1C[C@H](O)CNc1ccc(N2CCOCC2=O)cc1,396.1554,[M+H]+,20.0,val,O=C1c2ccccc2C(=O)N1C[C@H](O)CNc1ccc(N2CCOCC2=O)cc1 +486933,O=C1c2ccccc2C(=O)N1C[C@H](O)CNc1ccc(N2CCOCC2=O)cc1,396.1554,[M+H]+,20.0,val,O=C1c2ccccc2C(=O)N1C[C@H](O)CNc1ccc(N2CCOCC2=O)cc1 +486934,O=C1c2ccccc2C(=O)N1C[C@H](O)CNc1ccc(N2CCOCC2=O)cc1,396.1554,[M+H]+,60.0,val,O=C1c2ccccc2C(=O)N1C[C@H](O)CNc1ccc(N2CCOCC2=O)cc1 +486935,O=C1c2ccccc2C(=O)N1C[C@H](O)CNc1ccc(N2CCOCC2=O)cc1,396.1554,[M+H]+,30.0,val,O=C1c2ccccc2C(=O)N1C[C@H](O)CNc1ccc(N2CCOCC2=O)cc1 +486936,O=C1c2ccccc2C(=O)N1C[C@H](O)CNc1ccc(N2CCOCC2=O)cc1,396.1554,[M+H]+,20.0,val,O=C1c2ccccc2C(=O)N1C[C@H](O)CNc1ccc(N2CCOCC2=O)cc1 +486937,O=C1c2ccccc2C(=O)N1C[C@H](O)CNc1ccc(N2CCOCC2=O)cc1,396.1554,[M+H]+,60.0,val,O=C1c2ccccc2C(=O)N1C[C@H](O)CNc1ccc(N2CCOCC2=O)cc1 +486938,O=C1c2ccccc2C(=O)N1C[C@H](O)CNc1ccc(N2CCOCC2=O)cc1,396.1554,[M+H]+,30.0,val,O=C1c2ccccc2C(=O)N1C[C@H](O)CNc1ccc(N2CCOCC2=O)cc1 +486939,O=C1c2ccccc2C(=O)N1C[C@H](O)CNc1ccc(N2CCOCC2=O)cc1,396.1554,[M+H]+,20.0,val,O=C1c2ccccc2C(=O)N1C[C@H](O)CNc1ccc(N2CCOCC2=O)cc1 +486940,O=C(c1ccc(N2CCN(c3ncccn3)CC2)nn1)N1CCc2ccccc21,388.18803,[M+H]+,20.0,val,O=C(c1ccc(N2CCN(c3ncccn3)CC2)nn1)N1CCc2ccccc21 +486941,O=C(c1ccc(N2CCN(c3ncccn3)CC2)nn1)N1CCc2ccccc21,388.18803,[M+H]+,20.0,val,O=C(c1ccc(N2CCN(c3ncccn3)CC2)nn1)N1CCc2ccccc21 +486942,O=C(c1ccc(N2CCN(c3ncccn3)CC2)nn1)N1CCc2ccccc21,388.18803,[M+H]+,60.0,val,O=C(c1ccc(N2CCN(c3ncccn3)CC2)nn1)N1CCc2ccccc21 +486943,O=C(c1ccc(N2CCN(c3ncccn3)CC2)nn1)N1CCc2ccccc21,388.18803,[M+H]+,30.0,val,O=C(c1ccc(N2CCN(c3ncccn3)CC2)nn1)N1CCc2ccccc21 +486944,O=C(c1ccc(N2CCN(c3ncccn3)CC2)nn1)N1CCc2ccccc21,388.18803,[M+H]+,20.0,val,O=C(c1ccc(N2CCN(c3ncccn3)CC2)nn1)N1CCc2ccccc21 +486945,CCc1cc(-c2nc(-c3cnc4cnccn34)no2)c2c(CC(C)(C)C)noc2n1,404.18295,[M+H]+,60.0,val,CCc1cc(-c2nc(-c3cnc4cnccn34)no2)c2c(CC(C)(C)C)noc2n1 +486946,CCc1cc(-c2nc(-c3cnc4cnccn34)no2)c2c(CC(C)(C)C)noc2n1,404.18295,[M+H]+,60.0,val,CCc1cc(-c2nc(-c3cnc4cnccn34)no2)c2c(CC(C)(C)C)noc2n1 +486947,CCc1cc(-c2nc(-c3cnc4cnccn34)no2)c2c(CC(C)(C)C)noc2n1,404.18295,[M+H]+,20.0,val,CCc1cc(-c2nc(-c3cnc4cnccn34)no2)c2c(CC(C)(C)C)noc2n1 +486948,CCc1cc(-c2nc(-c3cnc4cnccn34)no2)c2c(CC(C)(C)C)noc2n1,404.18295,[M+H]+,60.0,val,CCc1cc(-c2nc(-c3cnc4cnccn34)no2)c2c(CC(C)(C)C)noc2n1 +486949,CCc1cc(-c2nc(-c3cnc4cnccn34)no2)c2c(CC(C)(C)C)noc2n1,404.18295,[M+H]+,45.0,val,CCc1cc(-c2nc(-c3cnc4cnccn34)no2)c2c(CC(C)(C)C)noc2n1 +486950,CCc1cc(-c2nc(-c3cnc4cnccn34)no2)c2c(CC(C)(C)C)noc2n1,404.18295,[M+H]+,20.0,val,CCc1cc(-c2nc(-c3cnc4cnccn34)no2)c2c(CC(C)(C)C)noc2n1 +486951,CCc1cc(-c2nc(-c3cnc4cnccn34)no2)c2c(CC(C)(C)C)noc2n1,404.18295,[M+H]+,60.0,val,CCc1cc(-c2nc(-c3cnc4cnccn34)no2)c2c(CC(C)(C)C)noc2n1 +486952,Cc1nnc(-c2ccc3ccn(CC(=O)N4CCN(c5ncccn5)CC4)c3c2)o1,438.14507,[M+Cl]-,20.0,val,Cc1nnc(-c2ccc3ccn(CC(=O)N4CCN(c5ncccn5)CC4)c3c2)o1 +486953,Cc1nnc(-c2ccc3ccn(CC(=O)N4CCN(c5ncccn5)CC4)c3c2)o1,438.14507,[M+Cl]-,20.0,val,Cc1nnc(-c2ccc3ccn(CC(=O)N4CCN(c5ncccn5)CC4)c3c2)o1 +486954,Cc1nnc(-c2ccc3ccn(CC(=O)N4CCN(c5ncccn5)CC4)c3c2)o1,438.14507,[M+Cl]-,60.0,val,Cc1nnc(-c2ccc3ccn(CC(=O)N4CCN(c5ncccn5)CC4)c3c2)o1 +486955,Cc1nnc(-c2ccc3ccn(CC(=O)N4CCN(c5ncccn5)CC4)c3c2)o1,438.14507,[M+Cl]-,20.0,val,Cc1nnc(-c2ccc3ccn(CC(=O)N4CCN(c5ncccn5)CC4)c3c2)o1 +486956,Cc1nnc(-c2ccc3ccn(CC(=O)N4CCN(c5ncccn5)CC4)c3c2)o1,404.18295,[M+H]+,20.0,val,Cc1nnc(-c2ccc3ccn(CC(=O)N4CCN(c5ncccn5)CC4)c3c2)o1 +486957,Cc1nnc(-c2ccc3ccn(CC(=O)N4CCN(c5ncccn5)CC4)c3c2)o1,404.18295,[M+H]+,20.0,val,Cc1nnc(-c2ccc3ccn(CC(=O)N4CCN(c5ncccn5)CC4)c3c2)o1 +486958,Cc1nnc(-c2ccc3ccn(CC(=O)N4CCN(c5ncccn5)CC4)c3c2)o1,404.18295,[M+H]+,45.0,val,Cc1nnc(-c2ccc3ccn(CC(=O)N4CCN(c5ncccn5)CC4)c3c2)o1 +486959,Cc1nnc(-c2ccc3ccn(CC(=O)N4CCN(c5ncccn5)CC4)c3c2)o1,404.18295,[M+H]+,60.0,val,Cc1nnc(-c2ccc3ccn(CC(=O)N4CCN(c5ncccn5)CC4)c3c2)o1 +486960,Cc1nnc(-c2ccc3ccn(CC(=O)N4CCN(c5ncccn5)CC4)c3c2)o1,404.18295,[M+H]+,20.0,val,Cc1nnc(-c2ccc3ccn(CC(=O)N4CCN(c5ncccn5)CC4)c3c2)o1 +486961,Cc1nnc(-c2ccc3ccn(CC(=O)N4CCN(c5ncccn5)CC4)c3c2)o1,404.18295,[M+H]+,60.0,val,Cc1nnc(-c2ccc3ccn(CC(=O)N4CCN(c5ncccn5)CC4)c3c2)o1 +486962,Cc1nnc(-c2ccc3ccn(CC(=O)N4CCN(c5ncccn5)CC4)c3c2)o1,404.18295,[M+H]+,45.0,val,Cc1nnc(-c2ccc3ccn(CC(=O)N4CCN(c5ncccn5)CC4)c3c2)o1 +486963,Cc1nnc(-c2ccc3ccn(CC(=O)N4CCN(c5ncccn5)CC4)c3c2)o1,404.18295,[M+H]+,20.0,val,Cc1nnc(-c2ccc3ccn(CC(=O)N4CCN(c5ncccn5)CC4)c3c2)o1 +486964,COc1cccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2CC2CCCO2)c1,398.10677,[M-H]-,20.0,val,COc1cccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2CC2CCCO2)c1 +486965,COc1cccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2CC2CCCO2)c1,398.10677,[M-H]-,20.0,val,COc1cccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2CC2CCCO2)c1 +486966,COc1cccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2CC2CCCO2)c1,398.10677,[M-H]-,45.0,val,COc1cccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2CC2CCCO2)c1 +486967,COc1cccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2CC2CCCO2)c1,398.10677,[M-H]-,60.0,val,COc1cccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2CC2CCCO2)c1 +486968,COc1cccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2CC2CCCO2)c1,398.10677,[M-H]-,20.0,val,COc1cccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2CC2CCCO2)c1 +486969,COc1cccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2CC2CCCO2)c1,398.10677,[M-H]-,45.0,val,COc1cccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2CC2CCCO2)c1 +486970,COc1cccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2CC2CCCO2)c1,398.10677,[M-H]-,60.0,val,COc1cccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2CC2CCCO2)c1 +486971,COc1cccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2CC2CCCO2)c1,398.10677,[M-H]-,20.0,val,COc1cccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2CC2CCCO2)c1 +486972,COc1cccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2CC2CCCO2)c1,400.12132,[M+H]+,20.0,val,COc1cccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2CC2CCCO2)c1 +486973,COc1cccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2CC2CCCO2)c1,400.12132,[M+H]+,20.0,val,COc1cccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2CC2CCCO2)c1 +486974,COc1cccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2CC2CCCO2)c1,400.12132,[M+H]+,60.0,val,COc1cccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2CC2CCCO2)c1 +486975,COc1cccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2CC2CCCO2)c1,400.12132,[M+H]+,30.0,val,COc1cccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2CC2CCCO2)c1 +486976,COc1cccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2CC2CCCO2)c1,400.12132,[M+H]+,20.0,val,COc1cccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2CC2CCCO2)c1 +486977,COc1cccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2CC2CCCO2)c1,400.12132,[M+H]+,60.0,val,COc1cccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2CC2CCCO2)c1 +486978,COc1cccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2CC2CCCO2)c1,400.12132,[M+H]+,30.0,val,COc1cccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2CC2CCCO2)c1 +486979,COc1cccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2CC2CCCO2)c1,400.12132,[M+H]+,20.0,val,COc1cccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2CC2CCCO2)c1 +486980,Cn1c(=O)[nH]c2c1cc(C(=O)NCC1(c3ccccc3Cl)CCOCC1)cc2,398.12769,[M-H]-,20.0,val,Cn1c(=O)[nH]c2ccc(C(=O)NCC3(c4ccccc4Cl)CCOCC3)cc21 +486981,Cn1c(=O)[nH]c2c1cc(C(=O)NCC1(c3ccccc3Cl)CCOCC1)cc2,398.12769,[M-H]-,20.0,val,Cn1c(=O)[nH]c2ccc(C(=O)NCC3(c4ccccc4Cl)CCOCC3)cc21 +486982,Cn1c(=O)[nH]c2c1cc(C(=O)NCC1(c3ccccc3Cl)CCOCC1)cc2,398.12769,[M-H]-,60.0,val,Cn1c(=O)[nH]c2ccc(C(=O)NCC3(c4ccccc4Cl)CCOCC3)cc21 +486983,Cn1c(=O)[nH]c2c1cc(C(=O)NCC1(c3ccccc3Cl)CCOCC1)cc2,398.12769,[M-H]-,20.0,val,Cn1c(=O)[nH]c2ccc(C(=O)NCC3(c4ccccc4Cl)CCOCC3)cc21 +486984,Cn1c(=O)[nH]c2c1cc(C(=O)NCC1(c3ccccc3Cl)CCOCC1)cc2,398.12769,[M-H]-,45.0,val,Cn1c(=O)[nH]c2ccc(C(=O)NCC3(c4ccccc4Cl)CCOCC3)cc21 +486985,Cn1c(=O)[nH]c2c1cc(C(=O)NCC1(c3ccccc3Cl)CCOCC1)cc2,398.12769,[M-H]-,60.0,val,Cn1c(=O)[nH]c2ccc(C(=O)NCC3(c4ccccc4Cl)CCOCC3)cc21 +486986,Cn1c(=O)[nH]c2c1cc(C(=O)NCC1(c3ccccc3Cl)CCOCC1)cc2,398.12769,[M-H]-,20.0,val,Cn1c(=O)[nH]c2ccc(C(=O)NCC3(c4ccccc4Cl)CCOCC3)cc21 +486987,Cn1c(=O)[nH]c2c1cc(C(=O)NCC1(c3ccccc3Cl)CCOCC1)cc2,398.12769,[M-H]-,45.0,val,Cn1c(=O)[nH]c2ccc(C(=O)NCC3(c4ccccc4Cl)CCOCC3)cc21 +486988,Cn1c(=O)[nH]c2c1cc(C(=O)NCC1(c3ccccc3Cl)CCOCC1)cc2,444.13317,[M+FA]-,20.0,val,Cn1c(=O)[nH]c2ccc(C(=O)NCC3(c4ccccc4Cl)CCOCC3)cc21 +486989,Cn1c(=O)[nH]c2c1cc(C(=O)NCC1(c3ccccc3Cl)CCOCC1)cc2,444.13317,[M+FA]-,20.0,val,Cn1c(=O)[nH]c2ccc(C(=O)NCC3(c4ccccc4Cl)CCOCC3)cc21 +486990,Cn1c(=O)[nH]c2c1cc(C(=O)NCC1(c3ccccc3Cl)CCOCC1)cc2,444.13317,[M+FA]-,60.0,val,Cn1c(=O)[nH]c2ccc(C(=O)NCC3(c4ccccc4Cl)CCOCC3)cc21 +486991,Cn1c(=O)[nH]c2c1cc(C(=O)NCC1(c3ccccc3Cl)CCOCC1)cc2,444.13317,[M+FA]-,15.0,val,Cn1c(=O)[nH]c2ccc(C(=O)NCC3(c4ccccc4Cl)CCOCC3)cc21 +486992,Cn1c(=O)[nH]c2c1cc(C(=O)NCC1(c3ccccc3Cl)CCOCC1)cc2,444.13317,[M+FA]-,20.0,val,Cn1c(=O)[nH]c2ccc(C(=O)NCC3(c4ccccc4Cl)CCOCC3)cc21 +486993,Cn1c(=O)[nH]c2c1cc(C(=O)NCC1(c3ccccc3Cl)CCOCC1)cc2,400.14225,[M+H]+,20.0,val,Cn1c(=O)[nH]c2ccc(C(=O)NCC3(c4ccccc4Cl)CCOCC3)cc21 +486994,Cn1c(=O)[nH]c2c1cc(C(=O)NCC1(c3ccccc3Cl)CCOCC1)cc2,400.14225,[M+H]+,20.0,val,Cn1c(=O)[nH]c2ccc(C(=O)NCC3(c4ccccc4Cl)CCOCC3)cc21 +486995,Cn1c(=O)[nH]c2c1cc(C(=O)NCC1(c3ccccc3Cl)CCOCC1)cc2,400.14225,[M+H]+,60.0,val,Cn1c(=O)[nH]c2ccc(C(=O)NCC3(c4ccccc4Cl)CCOCC3)cc21 +486996,Cn1c(=O)[nH]c2c1cc(C(=O)NCC1(c3ccccc3Cl)CCOCC1)cc2,400.14225,[M+H]+,30.0,val,Cn1c(=O)[nH]c2ccc(C(=O)NCC3(c4ccccc4Cl)CCOCC3)cc21 +486997,Cn1c(=O)[nH]c2c1cc(C(=O)NCC1(c3ccccc3Cl)CCOCC1)cc2,400.14225,[M+H]+,20.0,val,Cn1c(=O)[nH]c2ccc(C(=O)NCC3(c4ccccc4Cl)CCOCC3)cc21 +486998,CCOc1ccc(C(=O)N2CCC3(CC2)NC(=O)c2c(N3)c(Cl)ccc2)cc1,398.12769,[M-H]-,20.0,val,CCOc1ccc(C(=O)N2CCC3(CC2)NC(=O)c2cccc(Cl)c2N3)cc1 +486999,CCOc1ccc(C(=O)N2CCC3(CC2)NC(=O)c2c(N3)c(Cl)ccc2)cc1,398.12769,[M-H]-,20.0,val,CCOc1ccc(C(=O)N2CCC3(CC2)NC(=O)c2cccc(Cl)c2N3)cc1 +487000,CCOc1ccc(C(=O)N2CCC3(CC2)NC(=O)c2c(N3)c(Cl)ccc2)cc1,398.12769,[M-H]-,60.0,val,CCOc1ccc(C(=O)N2CCC3(CC2)NC(=O)c2cccc(Cl)c2N3)cc1 +487001,CCOc1ccc(C(=O)N2CCC3(CC2)NC(=O)c2c(N3)c(Cl)ccc2)cc1,398.12769,[M-H]-,30.0,val,CCOc1ccc(C(=O)N2CCC3(CC2)NC(=O)c2cccc(Cl)c2N3)cc1 +487002,CCOc1ccc(C(=O)N2CCC3(CC2)NC(=O)c2c(N3)c(Cl)ccc2)cc1,398.12769,[M-H]-,20.0,val,CCOc1ccc(C(=O)N2CCC3(CC2)NC(=O)c2cccc(Cl)c2N3)cc1 +487003,CCOc1ccc(C(=O)N2CCC3(CC2)NC(=O)c2c(N3)c(Cl)ccc2)cc1,400.14225,[M+H]+,20.0,val,CCOc1ccc(C(=O)N2CCC3(CC2)NC(=O)c2cccc(Cl)c2N3)cc1 +487004,CCOc1ccc(C(=O)N2CCC3(CC2)NC(=O)c2c(N3)c(Cl)ccc2)cc1,400.14225,[M+H]+,20.0,val,CCOc1ccc(C(=O)N2CCC3(CC2)NC(=O)c2cccc(Cl)c2N3)cc1 +487005,CCOc1ccc(C(=O)N2CCC3(CC2)NC(=O)c2c(N3)c(Cl)ccc2)cc1,400.14225,[M+H]+,30.0,val,CCOc1ccc(C(=O)N2CCC3(CC2)NC(=O)c2cccc(Cl)c2N3)cc1 +487006,CCOc1ccc(C(=O)N2CCC3(CC2)NC(=O)c2c(N3)c(Cl)ccc2)cc1,400.14225,[M+H]+,60.0,val,CCOc1ccc(C(=O)N2CCC3(CC2)NC(=O)c2cccc(Cl)c2N3)cc1 +487007,CCOc1ccc(C(=O)N2CCC3(CC2)NC(=O)c2c(N3)c(Cl)ccc2)cc1,400.14225,[M+H]+,15.0,val,CCOc1ccc(C(=O)N2CCC3(CC2)NC(=O)c2cccc(Cl)c2N3)cc1 +487008,CCOc1ccc(C(=O)N2CCC3(CC2)NC(=O)c2c(N3)c(Cl)ccc2)cc1,400.14225,[M+H]+,20.0,val,CCOc1ccc(C(=O)N2CCC3(CC2)NC(=O)c2cccc(Cl)c2N3)cc1 +487009,CCOc1ccc(C(=O)N2CCC3(CC2)NC(=O)c2c(N3)c(Cl)ccc2)cc1,400.14225,[M+H]+,60.0,val,CCOc1ccc(C(=O)N2CCC3(CC2)NC(=O)c2cccc(Cl)c2N3)cc1 +487010,CCOc1ccc(C(=O)N2CCC3(CC2)NC(=O)c2c(N3)c(Cl)ccc2)cc1,400.14225,[M+H]+,20.0,val,CCOc1ccc(C(=O)N2CCC3(CC2)NC(=O)c2cccc(Cl)c2N3)cc1 +487011,Cc1ccc(-n2nnnc2CN2CCN(C(=O)c3ccccc3SC(F)F)CC2)cc1,445.16166,[M+H]+,20.0,val,Cc1ccc(-n2nnnc2CN2CCN(C(=O)c3ccccc3SC(F)F)CC2)cc1 +487012,Cc1ccc(-n2nnnc2CN2CCN(C(=O)c3ccccc3SC(F)F)CC2)cc1,445.16166,[M+H]+,20.0,val,Cc1ccc(-n2nnnc2CN2CCN(C(=O)c3ccccc3SC(F)F)CC2)cc1 +487013,Cc1ccc(-n2nnnc2CN2CCN(C(=O)c3ccccc3SC(F)F)CC2)cc1,445.16166,[M+H]+,60.0,val,Cc1ccc(-n2nnnc2CN2CCN(C(=O)c3ccccc3SC(F)F)CC2)cc1 +487014,Cc1ccc(-n2nnnc2CN2CCN(C(=O)c3ccccc3SC(F)F)CC2)cc1,445.16166,[M+H]+,15.0,val,Cc1ccc(-n2nnnc2CN2CCN(C(=O)c3ccccc3SC(F)F)CC2)cc1 +487015,Cc1ccc(-n2nnnc2CN2CCN(C(=O)c3ccccc3SC(F)F)CC2)cc1,445.16166,[M+H]+,20.0,val,Cc1ccc(-n2nnnc2CN2CCN(C(=O)c3ccccc3SC(F)F)CC2)cc1 +487016,Cc1ccc(-n2nnnc2CN2CCN(C(=O)c3ccccc3SC(F)F)CC2)cc1,445.16166,[M+H]+,60.0,val,Cc1ccc(-n2nnnc2CN2CCN(C(=O)c3ccccc3SC(F)F)CC2)cc1 +487017,Cc1ccc(-n2nnnc2CN2CCN(C(=O)c3ccccc3SC(F)F)CC2)cc1,445.16166,[M+H]+,20.0,val,Cc1ccc(-n2nnnc2CN2CCN(C(=O)c3ccccc3SC(F)F)CC2)cc1 +487018,Cc1ccc(-n2nnnc2CN2CCN(C(=O)c3ccccc3SC(F)F)CC2)cc1,445.16166,[M+H]+,15.0,val,Cc1ccc(-n2nnnc2CN2CCN(C(=O)c3ccccc3SC(F)F)CC2)cc1 +487019,Cn1c(CNC(=O)C2(c3ccccc3)CCOCC2)nc2c1ccc(F)c2,366.16233,[M-H]-,20.0,val,Cn1c(CNC(=O)C2(c3ccccc3)CCOCC2)nc2cc(F)ccc21 +487020,Cn1c(CNC(=O)C2(c3ccccc3)CCOCC2)nc2c1ccc(F)c2,366.16233,[M-H]-,20.0,val,Cn1c(CNC(=O)C2(c3ccccc3)CCOCC2)nc2cc(F)ccc21 +487021,Cn1c(CNC(=O)C2(c3ccccc3)CCOCC2)nc2c1ccc(F)c2,366.16233,[M-H]-,60.0,val,Cn1c(CNC(=O)C2(c3ccccc3)CCOCC2)nc2cc(F)ccc21 +487022,Cn1c(CNC(=O)C2(c3ccccc3)CCOCC2)nc2c1ccc(F)c2,366.16233,[M-H]-,30.0,val,Cn1c(CNC(=O)C2(c3ccccc3)CCOCC2)nc2cc(F)ccc21 +487023,Cn1c(CNC(=O)C2(c3ccccc3)CCOCC2)nc2c1ccc(F)c2,366.16233,[M-H]-,20.0,val,Cn1c(CNC(=O)C2(c3ccccc3)CCOCC2)nc2cc(F)ccc21 +487024,Cn1c(CNC(=O)C2(c3ccccc3)CCOCC2)nc2c1ccc(F)c2,366.16233,[M-H]-,60.0,val,Cn1c(CNC(=O)C2(c3ccccc3)CCOCC2)nc2cc(F)ccc21 +487025,Cn1c(CNC(=O)C2(c3ccccc3)CCOCC2)nc2c1ccc(F)c2,366.16233,[M-H]-,30.0,val,Cn1c(CNC(=O)C2(c3ccccc3)CCOCC2)nc2cc(F)ccc21 +487026,Cn1c(CNC(=O)C2(c3ccccc3)CCOCC2)nc2c1ccc(F)c2,366.16233,[M-H]-,20.0,val,Cn1c(CNC(=O)C2(c3ccccc3)CCOCC2)nc2cc(F)ccc21 +487027,Cn1c(CNC(=O)C2(c3ccccc3)CCOCC2)nc2c1ccc(F)c2,412.16781,[M+FA]-,20.0,val,Cn1c(CNC(=O)C2(c3ccccc3)CCOCC2)nc2cc(F)ccc21 +487028,Cn1c(CNC(=O)C2(c3ccccc3)CCOCC2)nc2c1ccc(F)c2,412.16781,[M+FA]-,20.0,val,Cn1c(CNC(=O)C2(c3ccccc3)CCOCC2)nc2cc(F)ccc21 +487029,Cn1c(CNC(=O)C2(c3ccccc3)CCOCC2)nc2c1ccc(F)c2,412.16781,[M+FA]-,60.0,val,Cn1c(CNC(=O)C2(c3ccccc3)CCOCC2)nc2cc(F)ccc21 +487030,Cn1c(CNC(=O)C2(c3ccccc3)CCOCC2)nc2c1ccc(F)c2,412.16781,[M+FA]-,15.0,val,Cn1c(CNC(=O)C2(c3ccccc3)CCOCC2)nc2cc(F)ccc21 +487031,Cn1c(CNC(=O)C2(c3ccccc3)CCOCC2)nc2c1ccc(F)c2,412.16781,[M+FA]-,20.0,val,Cn1c(CNC(=O)C2(c3ccccc3)CCOCC2)nc2cc(F)ccc21 +487032,Cn1c(CNC(=O)C2(c3ccccc3)CCOCC2)nc2c1ccc(F)c2,368.17688,[M+H]+,20.0,val,Cn1c(CNC(=O)C2(c3ccccc3)CCOCC2)nc2cc(F)ccc21 +487033,Cn1c(CNC(=O)C2(c3ccccc3)CCOCC2)nc2c1ccc(F)c2,368.17688,[M+H]+,20.0,val,Cn1c(CNC(=O)C2(c3ccccc3)CCOCC2)nc2cc(F)ccc21 +487034,Cn1c(CNC(=O)C2(c3ccccc3)CCOCC2)nc2c1ccc(F)c2,368.17688,[M+H]+,60.0,val,Cn1c(CNC(=O)C2(c3ccccc3)CCOCC2)nc2cc(F)ccc21 +487035,Cn1c(CNC(=O)C2(c3ccccc3)CCOCC2)nc2c1ccc(F)c2,368.17688,[M+H]+,20.0,val,Cn1c(CNC(=O)C2(c3ccccc3)CCOCC2)nc2cc(F)ccc21 +487036,Cn1c(CNC(=O)C2(c3ccccc3)CCOCC2)nc2c1ccc(F)c2,368.17688,[M+H]+,45.0,val,Cn1c(CNC(=O)C2(c3ccccc3)CCOCC2)nc2cc(F)ccc21 +487037,Cn1c(CNC(=O)C2(c3ccccc3)CCOCC2)nc2c1ccc(F)c2,368.17688,[M+H]+,60.0,val,Cn1c(CNC(=O)C2(c3ccccc3)CCOCC2)nc2cc(F)ccc21 +487038,Cn1c(CNC(=O)C2(c3ccccc3)CCOCC2)nc2c1ccc(F)c2,368.17688,[M+H]+,20.0,val,Cn1c(CNC(=O)C2(c3ccccc3)CCOCC2)nc2cc(F)ccc21 +487039,Cn1c(CNC(=O)C2(c3ccccc3)CCOCC2)nc2c1ccc(F)c2,368.17688,[M+H]+,45.0,val,Cn1c(CNC(=O)C2(c3ccccc3)CCOCC2)nc2cc(F)ccc21 +487040,Cn1cc(CC(=O)N2CCC(COc3ccc(F)cn3)C2)c2ccccc21,368.17688,[M+H]+,20.0,val,Cn1cc(CC(=O)N2CCC(COc3ccc(F)cn3)C2)c2ccccc21 +487041,Cn1cc(CC(=O)N2CCC(COc3ccc(F)cn3)C2)c2ccccc21,368.17688,[M+H]+,20.0,val,Cn1cc(CC(=O)N2CCC(COc3ccc(F)cn3)C2)c2ccccc21 +487042,Cn1cc(CC(=O)N2CCC(COc3ccc(F)cn3)C2)c2ccccc21,368.17688,[M+H]+,60.0,val,Cn1cc(CC(=O)N2CCC(COc3ccc(F)cn3)C2)c2ccccc21 +487043,Cn1cc(CC(=O)N2CCC(COc3ccc(F)cn3)C2)c2ccccc21,368.17688,[M+H]+,30.0,val,Cn1cc(CC(=O)N2CCC(COc3ccc(F)cn3)C2)c2ccccc21 +487044,Cn1cc(CC(=O)N2CCC(COc3ccc(F)cn3)C2)c2ccccc21,368.17688,[M+H]+,20.0,val,Cn1cc(CC(=O)N2CCC(COc3ccc(F)cn3)C2)c2ccccc21 +487045,CC1=C(c2ccc(F)cc2)S(=O)(=O)N=C1N1CCCN(C(=O)Cc2ccsc2)CC1,446.10139,[M-H]-,30.0,val,CC1=C(c2ccc(F)cc2)S(=O)(=O)N=C1N1CCCN(C(=O)Cc2ccsc2)CC1 +487046,CC1=C(c2ccc(F)cc2)S(=O)(=O)N=C1N1CCCN(C(=O)Cc2ccsc2)CC1,446.10139,[M-H]-,30.0,val,CC1=C(c2ccc(F)cc2)S(=O)(=O)N=C1N1CCCN(C(=O)Cc2ccsc2)CC1 +487047,CC1=C(c2ccc(F)cc2)S(=O)(=O)N=C1N1CCCN(C(=O)Cc2ccsc2)CC1,446.10139,[M-H]-,20.0,val,CC1=C(c2ccc(F)cc2)S(=O)(=O)N=C1N1CCCN(C(=O)Cc2ccsc2)CC1 +487048,CC1=C(c2ccc(F)cc2)S(=O)(=O)N=C1N1CCCN(C(=O)Cc2ccsc2)CC1,446.10139,[M-H]-,60.0,val,CC1=C(c2ccc(F)cc2)S(=O)(=O)N=C1N1CCCN(C(=O)Cc2ccsc2)CC1 +487049,CC1=C(c2ccc(F)cc2)S(=O)(=O)N=C1N1CCCN(C(=O)Cc2ccsc2)CC1,446.10139,[M-H]-,30.0,val,CC1=C(c2ccc(F)cc2)S(=O)(=O)N=C1N1CCCN(C(=O)Cc2ccsc2)CC1 +487050,CC1=C(c2ccc(F)cc2)S(=O)(=O)N=C1N1CCCN(C(=O)Cc2ccsc2)CC1,492.10686,[M+FA]-,20.0,val,CC1=C(c2ccc(F)cc2)S(=O)(=O)N=C1N1CCCN(C(=O)Cc2ccsc2)CC1 +487051,CC1=C(c2ccc(F)cc2)S(=O)(=O)N=C1N1CCCN(C(=O)Cc2ccsc2)CC1,492.10686,[M+FA]-,20.0,val,CC1=C(c2ccc(F)cc2)S(=O)(=O)N=C1N1CCCN(C(=O)Cc2ccsc2)CC1 +487052,CC1=C(c2ccc(F)cc2)S(=O)(=O)N=C1N1CCCN(C(=O)Cc2ccsc2)CC1,492.10686,[M+FA]-,60.0,val,CC1=C(c2ccc(F)cc2)S(=O)(=O)N=C1N1CCCN(C(=O)Cc2ccsc2)CC1 +487053,CC1=C(c2ccc(F)cc2)S(=O)(=O)N=C1N1CCCN(C(=O)Cc2ccsc2)CC1,492.10686,[M+FA]-,15.0,val,CC1=C(c2ccc(F)cc2)S(=O)(=O)N=C1N1CCCN(C(=O)Cc2ccsc2)CC1 +487054,CC1=C(c2ccc(F)cc2)S(=O)(=O)N=C1N1CCCN(C(=O)Cc2ccsc2)CC1,492.10686,[M+FA]-,20.0,val,CC1=C(c2ccc(F)cc2)S(=O)(=O)N=C1N1CCCN(C(=O)Cc2ccsc2)CC1 +487055,CC1=C(c2ccc(F)cc2)S(=O)(=O)N=C1N1CCCN(C(=O)Cc2ccsc2)CC1,492.10686,[M+FA]-,20.0,val,CC1=C(c2ccc(F)cc2)S(=O)(=O)N=C1N1CCCN(C(=O)Cc2ccsc2)CC1 +487056,CC1=C(c2ccc(F)cc2)S(=O)(=O)N=C1N1CCCN(C(=O)Cc2ccsc2)CC1,492.10686,[M+FA]-,15.0,val,CC1=C(c2ccc(F)cc2)S(=O)(=O)N=C1N1CCCN(C(=O)Cc2ccsc2)CC1 +487057,CC1=C(c2ccc(F)cc2)S(=O)(=O)N=C1N1CCCN(C(=O)Cc2ccsc2)CC1,492.10686,[M+FA]-,60.0,val,CC1=C(c2ccc(F)cc2)S(=O)(=O)N=C1N1CCCN(C(=O)Cc2ccsc2)CC1 +487058,CC1=C(c2ccc(F)cc2)S(=O)(=O)N=C1N1CCCN(C(=O)Cc2ccsc2)CC1,448.11594,[M+H]+,20.0,val,CC1=C(c2ccc(F)cc2)S(=O)(=O)N=C1N1CCCN(C(=O)Cc2ccsc2)CC1 +487059,CC1=C(c2ccc(F)cc2)S(=O)(=O)N=C1N1CCCN(C(=O)Cc2ccsc2)CC1,448.11594,[M+H]+,20.0,val,CC1=C(c2ccc(F)cc2)S(=O)(=O)N=C1N1CCCN(C(=O)Cc2ccsc2)CC1 +487060,CC1=C(c2ccc(F)cc2)S(=O)(=O)N=C1N1CCCN(C(=O)Cc2ccsc2)CC1,448.11594,[M+H]+,60.0,val,CC1=C(c2ccc(F)cc2)S(=O)(=O)N=C1N1CCCN(C(=O)Cc2ccsc2)CC1 +487061,CC1=C(c2ccc(F)cc2)S(=O)(=O)N=C1N1CCCN(C(=O)Cc2ccsc2)CC1,448.11594,[M+H]+,30.0,val,CC1=C(c2ccc(F)cc2)S(=O)(=O)N=C1N1CCCN(C(=O)Cc2ccsc2)CC1 +487062,CC1=C(c2ccc(F)cc2)S(=O)(=O)N=C1N1CCCN(C(=O)Cc2ccsc2)CC1,448.11594,[M+H]+,20.0,val,CC1=C(c2ccc(F)cc2)S(=O)(=O)N=C1N1CCCN(C(=O)Cc2ccsc2)CC1 +487063,O=C(Cc1ccc(F)cc1)N1C2CCC1CC(S(=O)(=O)c1ccccc1)C2,388.13772,[M+H]+,20.0,val,O=C(Cc1ccc(F)cc1)N1C2CCC1CC(S(=O)(=O)c1ccccc1)C2 +487064,O=C(Cc1ccc(F)cc1)N1C2CCC1CC(S(=O)(=O)c1ccccc1)C2,388.13772,[M+H]+,20.0,val,O=C(Cc1ccc(F)cc1)N1C2CCC1CC(S(=O)(=O)c1ccccc1)C2 +487065,O=C(Cc1ccc(F)cc1)N1C2CCC1CC(S(=O)(=O)c1ccccc1)C2,388.13772,[M+H]+,60.0,val,O=C(Cc1ccc(F)cc1)N1C2CCC1CC(S(=O)(=O)c1ccccc1)C2 +487066,O=C(Cc1ccc(F)cc1)N1C2CCC1CC(S(=O)(=O)c1ccccc1)C2,388.13772,[M+H]+,30.0,val,O=C(Cc1ccc(F)cc1)N1C2CCC1CC(S(=O)(=O)c1ccccc1)C2 +487067,O=C(Cc1ccc(F)cc1)N1C2CCC1CC(S(=O)(=O)c1ccccc1)C2,388.13772,[M+H]+,20.0,val,O=C(Cc1ccc(F)cc1)N1C2CCC1CC(S(=O)(=O)c1ccccc1)C2 +487068,CCn1c(=Cc2cccc[n+]2CC)s/c(=C2/Sc3ccccc3N2C)c1=O,396.11988,[M]+,20.0,val,CCn1c(=Cc2cccc[n+]2CC)s/c(=C2/Sc3ccccc3N2C)c1=O +487069,CCn1c(=Cc2cccc[n+]2CC)s/c(=C2/Sc3ccccc3N2C)c1=O,396.11988,[M]+,20.0,val,CCn1c(=Cc2cccc[n+]2CC)s/c(=C2/Sc3ccccc3N2C)c1=O +487070,CCn1c(=Cc2cccc[n+]2CC)s/c(=C2/Sc3ccccc3N2C)c1=O,396.11988,[M]+,60.0,val,CCn1c(=Cc2cccc[n+]2CC)s/c(=C2/Sc3ccccc3N2C)c1=O +487071,CCn1c(=Cc2cccc[n+]2CC)s/c(=C2/Sc3ccccc3N2C)c1=O,396.11988,[M]+,20.0,val,CCn1c(=Cc2cccc[n+]2CC)s/c(=C2/Sc3ccccc3N2C)c1=O +487072,CCn1c(=Cc2cccc[n+]2CC)s/c(=C2/Sc3ccccc3N2C)c1=O,396.11988,[M]+,45.0,val,CCn1c(=Cc2cccc[n+]2CC)s/c(=C2/Sc3ccccc3N2C)c1=O +487073,CCn1c(=Cc2cccc[n+]2CC)s/c(=C2/Sc3ccccc3N2C)c1=O,396.11988,[M]+,60.0,val,CCn1c(=Cc2cccc[n+]2CC)s/c(=C2/Sc3ccccc3N2C)c1=O +487074,CCn1c(=Cc2cccc[n+]2CC)s/c(=C2/Sc3ccccc3N2C)c1=O,396.11988,[M]+,20.0,val,CCn1c(=Cc2cccc[n+]2CC)s/c(=C2/Sc3ccccc3N2C)c1=O +487075,CCn1c(=Cc2cccc[n+]2CC)s/c(=C2/Sc3ccccc3N2C)c1=O,396.11988,[M]+,45.0,val,CCn1c(=Cc2cccc[n+]2CC)s/c(=C2/Sc3ccccc3N2C)c1=O +487076,N#Cc1c2CCCCc2c2CCCCc2c1NC(=O)CSc1ncccn1,379.15871,[M+H]+,20.0,val,N#Cc1c2c(c3c(c1NC(=O)CSc1ncccn1)CCCC3)CCCC2 +487077,N#Cc1c2CCCCc2c2CCCCc2c1NC(=O)CSc1ncccn1,379.15871,[M+H]+,20.0,val,N#Cc1c2c(c3c(c1NC(=O)CSc1ncccn1)CCCC3)CCCC2 +487078,N#Cc1c2CCCCc2c2CCCCc2c1NC(=O)CSc1ncccn1,379.15871,[M+H]+,60.0,val,N#Cc1c2c(c3c(c1NC(=O)CSc1ncccn1)CCCC3)CCCC2 +487079,N#Cc1c2CCCCc2c2CCCCc2c1NC(=O)CSc1ncccn1,379.15871,[M+H]+,30.0,val,N#Cc1c2c(c3c(c1NC(=O)CSc1ncccn1)CCCC3)CCCC2 +487080,N#Cc1c2CCCCc2c2CCCCc2c1NC(=O)CSc1ncccn1,379.15871,[M+H]+,20.0,val,N#Cc1c2c(c3c(c1NC(=O)CSc1ncccn1)CCCC3)CCCC2 +487081,COc1cc2c(cc1CC=C(C)C)C(=O)C[C@@H](c1ccc(O)cc1)O2,337.14453,[M-H]-,20.0,val,COc1cc2c(cc1CC=C(C)C)C(=O)C[C@@H](c1ccc(O)cc1)O2 +487082,COc1cc2c(cc1CC=C(C)C)C(=O)C[C@@H](c1ccc(O)cc1)O2,337.14453,[M-H]-,20.0,val,COc1cc2c(cc1CC=C(C)C)C(=O)C[C@@H](c1ccc(O)cc1)O2 +487083,COc1cc2c(cc1CC=C(C)C)C(=O)C[C@@H](c1ccc(O)cc1)O2,337.14453,[M-H]-,60.0,val,COc1cc2c(cc1CC=C(C)C)C(=O)C[C@@H](c1ccc(O)cc1)O2 +487084,COc1cc2c(cc1CC=C(C)C)C(=O)C[C@@H](c1ccc(O)cc1)O2,337.14453,[M-H]-,30.0,val,COc1cc2c(cc1CC=C(C)C)C(=O)C[C@@H](c1ccc(O)cc1)O2 +487085,COc1cc2c(cc1CC=C(C)C)C(=O)C[C@@H](c1ccc(O)cc1)O2,337.14453,[M-H]-,20.0,val,COc1cc2c(cc1CC=C(C)C)C(=O)C[C@@H](c1ccc(O)cc1)O2 +487086,COc1c(/C=C/C(=O)c2ccc(O)cc2)ccc(O)c1CC=C(C)C,337.14453,[M-H]-,20.0,val,COc1c(/C=C/C(=O)c2ccc(O)cc2)ccc(O)c1CC=C(C)C +487087,COc1c(/C=C/C(=O)c2ccc(O)cc2)ccc(O)c1CC=C(C)C,337.14453,[M-H]-,20.0,val,COc1c(/C=C/C(=O)c2ccc(O)cc2)ccc(O)c1CC=C(C)C +487088,COc1c(/C=C/C(=O)c2ccc(O)cc2)ccc(O)c1CC=C(C)C,337.14453,[M-H]-,60.0,val,COc1c(/C=C/C(=O)c2ccc(O)cc2)ccc(O)c1CC=C(C)C +487089,COc1c(/C=C/C(=O)c2ccc(O)cc2)ccc(O)c1CC=C(C)C,337.14453,[M-H]-,20.0,val,COc1c(/C=C/C(=O)c2ccc(O)cc2)ccc(O)c1CC=C(C)C +487090,COc1c(/C=C/C(=O)c2ccc(O)cc2)ccc(O)c1CC=C(C)C,337.14453,[M-H]-,45.0,val,COc1c(/C=C/C(=O)c2ccc(O)cc2)ccc(O)c1CC=C(C)C +487091,COc1c(/C=C/C(=O)c2ccc(O)cc2)ccc(O)c1CC=C(C)C,339.15909,[M+H]+,20.0,val,COc1c(/C=C/C(=O)c2ccc(O)cc2)ccc(O)c1CC=C(C)C +487092,COc1c(/C=C/C(=O)c2ccc(O)cc2)ccc(O)c1CC=C(C)C,339.15909,[M+H]+,20.0,val,COc1c(/C=C/C(=O)c2ccc(O)cc2)ccc(O)c1CC=C(C)C +487093,COc1c(/C=C/C(=O)c2ccc(O)cc2)ccc(O)c1CC=C(C)C,339.15909,[M+H]+,60.0,val,COc1c(/C=C/C(=O)c2ccc(O)cc2)ccc(O)c1CC=C(C)C +487094,COc1c(/C=C/C(=O)c2ccc(O)cc2)ccc(O)c1CC=C(C)C,339.15909,[M+H]+,30.0,val,COc1c(/C=C/C(=O)c2ccc(O)cc2)ccc(O)c1CC=C(C)C +487095,COc1c(/C=C/C(=O)c2ccc(O)cc2)ccc(O)c1CC=C(C)C,339.15909,[M+H]+,20.0,val,COc1c(/C=C/C(=O)c2ccc(O)cc2)ccc(O)c1CC=C(C)C +487096,COc1cc2c(cc1CC=C(C)C)C(=O)C[C@@H](c1ccc(O)cc1)O2,339.15909,[M+H]+,20.0,val,COc1cc2c(cc1CC=C(C)C)C(=O)C[C@@H](c1ccc(O)cc1)O2 +487097,COc1cc2c(cc1CC=C(C)C)C(=O)C[C@@H](c1ccc(O)cc1)O2,339.15909,[M+H]+,20.0,val,COc1cc2c(cc1CC=C(C)C)C(=O)C[C@@H](c1ccc(O)cc1)O2 +487098,COc1cc2c(cc1CC=C(C)C)C(=O)C[C@@H](c1ccc(O)cc1)O2,339.15909,[M+H]+,30.0,val,COc1cc2c(cc1CC=C(C)C)C(=O)C[C@@H](c1ccc(O)cc1)O2 +487099,COc1cc2c(cc1CC=C(C)C)C(=O)C[C@@H](c1ccc(O)cc1)O2,339.15909,[M+H]+,60.0,val,COc1cc2c(cc1CC=C(C)C)C(=O)C[C@@H](c1ccc(O)cc1)O2 +487100,COc1cc2c(cc1CC=C(C)C)C(=O)C[C@@H](c1ccc(O)cc1)O2,339.15909,[M+H]+,20.0,val,COc1cc2c(cc1CC=C(C)C)C(=O)C[C@@H](c1ccc(O)cc1)O2 +487101,COc1cc2c(cc1CC=C(C)C)C(=O)C[C@@H](c1ccc(O)cc1)O2,339.15909,[M+H]+,45.0,val,COc1cc2c(cc1CC=C(C)C)C(=O)C[C@@H](c1ccc(O)cc1)O2 +487102,COc1cc2c(cc1CC=C(C)C)C(=O)C[C@@H](c1ccc(O)cc1)O2,339.15909,[M+H]+,60.0,val,COc1cc2c(cc1CC=C(C)C)C(=O)C[C@@H](c1ccc(O)cc1)O2 +487103,COc1cc2c(cc1CC=C(C)C)C(=O)C[C@@H](c1ccc(O)cc1)O2,339.15909,[M+H]+,20.0,val,COc1cc2c(cc1CC=C(C)C)C(=O)C[C@@H](c1ccc(O)cc1)O2 +487104,CC(C)=CCC/C(C)=C/COc1c2ccc(=O)oc2cc2c1cco2,339.15909,[M+H]+,30.0,val,CC(C)=CCC/C(C)=C/COc1c2ccoc2cc2oc(=O)ccc12 +487105,CC(C)=CCC/C(C)=C/COc1c2ccc(=O)oc2cc2c1cco2,339.15909,[M+H]+,30.0,val,CC(C)=CCC/C(C)=C/COc1c2ccoc2cc2oc(=O)ccc12 +487106,CC(C)=CCC/C(C)=C/COc1c2ccc(=O)oc2cc2c1cco2,339.15909,[M+H]+,20.0,val,CC(C)=CCC/C(C)=C/COc1c2ccoc2cc2oc(=O)ccc12 +487107,CC(C)=CCC/C(C)=C/COc1c2ccc(=O)oc2cc2c1cco2,339.15909,[M+H]+,60.0,val,CC(C)=CCC/C(C)=C/COc1c2ccoc2cc2oc(=O)ccc12 +487108,CC(C)=CCC/C(C)=C/COc1c2ccc(=O)oc2cc2c1cco2,339.15909,[M+H]+,30.0,val,CC(C)=CCC/C(C)=C/COc1c2ccoc2cc2oc(=O)ccc12 +487109,CCOc1c(OCC)c2c(cc1)c(C)c(Cc1ccccc1)c(=O)o2,339.15909,[M+H]+,20.0,val,CCOc1ccc2c(C)c(Cc3ccccc3)c(=O)oc2c1OCC +487110,CCOc1c(OCC)c2c(cc1)c(C)c(Cc1ccccc1)c(=O)o2,339.15909,[M+H]+,20.0,val,CCOc1ccc2c(C)c(Cc3ccccc3)c(=O)oc2c1OCC +487111,CCOc1c(OCC)c2c(cc1)c(C)c(Cc1ccccc1)c(=O)o2,339.15909,[M+H]+,60.0,val,CCOc1ccc2c(C)c(Cc3ccccc3)c(=O)oc2c1OCC +487112,CCOc1c(OCC)c2c(cc1)c(C)c(Cc1ccccc1)c(=O)o2,339.15909,[M+H]+,30.0,val,CCOc1ccc2c(C)c(Cc3ccccc3)c(=O)oc2c1OCC +487113,CCOc1c(OCC)c2c(cc1)c(C)c(Cc1ccccc1)c(=O)o2,339.15909,[M+H]+,20.0,val,CCOc1ccc2c(C)c(Cc3ccccc3)c(=O)oc2c1OCC +487114,CCOc1c(OCC)c2c(cc1)c(C)c(Cc1ccccc1)c(=O)o2,339.15909,[M+H]+,60.0,val,CCOc1ccc2c(C)c(Cc3ccccc3)c(=O)oc2c1OCC +487115,CCOc1c(OCC)c2c(cc1)c(C)c(Cc1ccccc1)c(=O)o2,339.15909,[M+H]+,30.0,val,CCOc1ccc2c(C)c(Cc3ccccc3)c(=O)oc2c1OCC +487116,CCOc1c(OCC)c2c(cc1)c(C)c(Cc1ccccc1)c(=O)o2,339.15909,[M+H]+,20.0,val,CCOc1ccc2c(C)c(Cc3ccccc3)c(=O)oc2c1OCC +487117,COc1cc2c(cc1CC=C(C)C)C(=O)C[C@@H](c1ccc(O)cc1)O2,337.14453,[M-H]-,20.0,val,COc1cc2c(cc1CC=C(C)C)C(=O)C[C@@H](c1ccc(O)cc1)O2 +487118,COc1cc2c(cc1CC=C(C)C)C(=O)C[C@@H](c1ccc(O)cc1)O2,337.14453,[M-H]-,20.0,val,COc1cc2c(cc1CC=C(C)C)C(=O)C[C@@H](c1ccc(O)cc1)O2 +487119,COc1cc2c(cc1CC=C(C)C)C(=O)C[C@@H](c1ccc(O)cc1)O2,337.14453,[M-H]-,60.0,val,COc1cc2c(cc1CC=C(C)C)C(=O)C[C@@H](c1ccc(O)cc1)O2 +487120,COc1cc2c(cc1CC=C(C)C)C(=O)C[C@@H](c1ccc(O)cc1)O2,337.14453,[M-H]-,30.0,val,COc1cc2c(cc1CC=C(C)C)C(=O)C[C@@H](c1ccc(O)cc1)O2 +487121,COc1cc2c(cc1CC=C(C)C)C(=O)C[C@@H](c1ccc(O)cc1)O2,337.14453,[M-H]-,20.0,val,COc1cc2c(cc1CC=C(C)C)C(=O)C[C@@H](c1ccc(O)cc1)O2 +487122,C=CC(C)(C)c1c(O)cc(O)c(/C=C/C(=O)c2ccc(OC)cc2)c1,337.14453,[M-H]-,20.0,val,C=CC(C)(C)c1cc(/C=C/C(=O)c2ccc(OC)cc2)c(O)cc1O +487123,C=CC(C)(C)c1c(O)cc(O)c(/C=C/C(=O)c2ccc(OC)cc2)c1,337.14453,[M-H]-,20.0,val,C=CC(C)(C)c1cc(/C=C/C(=O)c2ccc(OC)cc2)c(O)cc1O +487124,C=CC(C)(C)c1c(O)cc(O)c(/C=C/C(=O)c2ccc(OC)cc2)c1,337.14453,[M-H]-,60.0,val,C=CC(C)(C)c1cc(/C=C/C(=O)c2ccc(OC)cc2)c(O)cc1O +487125,C=CC(C)(C)c1c(O)cc(O)c(/C=C/C(=O)c2ccc(OC)cc2)c1,337.14453,[M-H]-,20.0,val,C=CC(C)(C)c1cc(/C=C/C(=O)c2ccc(OC)cc2)c(O)cc1O +487126,C=CC(C)(C)c1c(O)cc(O)c(/C=C/C(=O)c2ccc(OC)cc2)c1,337.14453,[M-H]-,45.0,val,C=CC(C)(C)c1cc(/C=C/C(=O)c2ccc(OC)cc2)c(O)cc1O +487127,C=CC(C)(C)c1c(O)cc(O)c(/C=C/C(=O)c2ccc(OC)cc2)c1,337.14453,[M-H]-,60.0,val,C=CC(C)(C)c1cc(/C=C/C(=O)c2ccc(OC)cc2)c(O)cc1O +487128,C=CC(C)(C)c1c(O)cc(O)c(/C=C/C(=O)c2ccc(OC)cc2)c1,337.14453,[M-H]-,20.0,val,C=CC(C)(C)c1cc(/C=C/C(=O)c2ccc(OC)cc2)c(O)cc1O +487129,C=CC(C)(C)c1c(O)cc(O)c(/C=C/C(=O)c2ccc(OC)cc2)c1,337.14453,[M-H]-,45.0,val,C=CC(C)(C)c1cc(/C=C/C(=O)c2ccc(OC)cc2)c(O)cc1O +487130,COc1c(CC=C(C)C)c(O)c(C(=O)O)c(/C=C/c2ccccc2)c1,337.14453,[M-H]-,20.0,val,COc1cc(/C=C/c2ccccc2)c(C(=O)O)c(O)c1CC=C(C)C +487131,COc1c(CC=C(C)C)c(O)c(C(=O)O)c(/C=C/c2ccccc2)c1,337.14453,[M-H]-,20.0,val,COc1cc(/C=C/c2ccccc2)c(C(=O)O)c(O)c1CC=C(C)C +487132,COc1c(CC=C(C)C)c(O)c(C(=O)O)c(/C=C/c2ccccc2)c1,337.14453,[M-H]-,60.0,val,COc1cc(/C=C/c2ccccc2)c(C(=O)O)c(O)c1CC=C(C)C +487133,COc1c(CC=C(C)C)c(O)c(C(=O)O)c(/C=C/c2ccccc2)c1,337.14453,[M-H]-,30.0,val,COc1cc(/C=C/c2ccccc2)c(C(=O)O)c(O)c1CC=C(C)C +487134,COc1c(CC=C(C)C)c(O)c(C(=O)O)c(/C=C/c2ccccc2)c1,337.14453,[M-H]-,20.0,val,COc1cc(/C=C/c2ccccc2)c(C(=O)O)c(O)c1CC=C(C)C +487135,COc1c(CC=C(C)C)c(O)c(C(=O)O)c(/C=C/c2ccccc2)c1,337.14453,[M-H]-,60.0,val,COc1cc(/C=C/c2ccccc2)c(C(=O)O)c(O)c1CC=C(C)C +487136,COc1c(CC=C(C)C)c(O)c(C(=O)O)c(/C=C/c2ccccc2)c1,337.14453,[M-H]-,30.0,val,COc1cc(/C=C/c2ccccc2)c(C(=O)O)c(O)c1CC=C(C)C +487137,COc1c(CC=C(C)C)c(O)c(C(=O)O)c(/C=C/c2ccccc2)c1,337.14453,[M-H]-,20.0,val,COc1cc(/C=C/c2ccccc2)c(C(=O)O)c(O)c1CC=C(C)C +487138,C=CC(C)(C)c1c(O)cc(O)c(/C=C/C(=O)c2ccc(OC)cc2)c1,339.15909,[M+H]+,20.0,val,C=CC(C)(C)c1cc(/C=C/C(=O)c2ccc(OC)cc2)c(O)cc1O +487139,C=CC(C)(C)c1c(O)cc(O)c(/C=C/C(=O)c2ccc(OC)cc2)c1,339.15909,[M+H]+,20.0,val,C=CC(C)(C)c1cc(/C=C/C(=O)c2ccc(OC)cc2)c(O)cc1O +487140,C=CC(C)(C)c1c(O)cc(O)c(/C=C/C(=O)c2ccc(OC)cc2)c1,339.15909,[M+H]+,60.0,val,C=CC(C)(C)c1cc(/C=C/C(=O)c2ccc(OC)cc2)c(O)cc1O +487141,C=CC(C)(C)c1c(O)cc(O)c(/C=C/C(=O)c2ccc(OC)cc2)c1,339.15909,[M+H]+,30.0,val,C=CC(C)(C)c1cc(/C=C/C(=O)c2ccc(OC)cc2)c(O)cc1O +487142,C=CC(C)(C)c1c(O)cc(O)c(/C=C/C(=O)c2ccc(OC)cc2)c1,339.15909,[M+H]+,20.0,val,C=CC(C)(C)c1cc(/C=C/C(=O)c2ccc(OC)cc2)c(O)cc1O +487143,C=CC(C)(C)c1c(O)cc(O)c(/C=C/C(=O)c2ccc(OC)cc2)c1,339.15909,[M+H]+,60.0,val,C=CC(C)(C)c1cc(/C=C/C(=O)c2ccc(OC)cc2)c(O)cc1O +487144,C=CC(C)(C)c1c(O)cc(O)c(/C=C/C(=O)c2ccc(OC)cc2)c1,339.15909,[M+H]+,30.0,val,C=CC(C)(C)c1cc(/C=C/C(=O)c2ccc(OC)cc2)c(O)cc1O +487145,C=CC(C)(C)c1c(O)cc(O)c(/C=C/C(=O)c2ccc(OC)cc2)c1,339.15909,[M+H]+,20.0,val,C=CC(C)(C)c1cc(/C=C/C(=O)c2ccc(OC)cc2)c(O)cc1O +487146,COc1cc2c(cc1CC=C(C)C)C(=O)C[C@@H](c1ccc(O)cc1)O2,339.15909,[M+H]+,20.0,val,COc1cc2c(cc1CC=C(C)C)C(=O)C[C@@H](c1ccc(O)cc1)O2 +487147,COc1cc2c(cc1CC=C(C)C)C(=O)C[C@@H](c1ccc(O)cc1)O2,339.15909,[M+H]+,20.0,val,COc1cc2c(cc1CC=C(C)C)C(=O)C[C@@H](c1ccc(O)cc1)O2 +487148,COc1cc2c(cc1CC=C(C)C)C(=O)C[C@@H](c1ccc(O)cc1)O2,339.15909,[M+H]+,30.0,val,COc1cc2c(cc1CC=C(C)C)C(=O)C[C@@H](c1ccc(O)cc1)O2 +487149,COc1cc2c(cc1CC=C(C)C)C(=O)C[C@@H](c1ccc(O)cc1)O2,339.15909,[M+H]+,60.0,val,COc1cc2c(cc1CC=C(C)C)C(=O)C[C@@H](c1ccc(O)cc1)O2 +487150,COc1cc2c(cc1CC=C(C)C)C(=O)C[C@@H](c1ccc(O)cc1)O2,339.15909,[M+H]+,20.0,val,COc1cc2c(cc1CC=C(C)C)C(=O)C[C@@H](c1ccc(O)cc1)O2 +487151,C=CC(C)(C)c1cc(/C=C/C(=O)c2ccc(O)cc2)c(OC)cc1O,337.14453,[M-H]-,20.0,val,C=CC(C)(C)c1cc(/C=C/C(=O)c2ccc(O)cc2)c(OC)cc1O +487152,C=CC(C)(C)c1cc(/C=C/C(=O)c2ccc(O)cc2)c(OC)cc1O,337.14453,[M-H]-,20.0,val,C=CC(C)(C)c1cc(/C=C/C(=O)c2ccc(O)cc2)c(OC)cc1O +487153,C=CC(C)(C)c1cc(/C=C/C(=O)c2ccc(O)cc2)c(OC)cc1O,337.14453,[M-H]-,45.0,val,C=CC(C)(C)c1cc(/C=C/C(=O)c2ccc(O)cc2)c(OC)cc1O +487154,C=CC(C)(C)c1cc(/C=C/C(=O)c2ccc(O)cc2)c(OC)cc1O,337.14453,[M-H]-,60.0,val,C=CC(C)(C)c1cc(/C=C/C(=O)c2ccc(O)cc2)c(OC)cc1O +487155,C=CC(C)(C)c1cc(/C=C/C(=O)c2ccc(O)cc2)c(OC)cc1O,337.14453,[M-H]-,20.0,val,C=CC(C)(C)c1cc(/C=C/C(=O)c2ccc(O)cc2)c(OC)cc1O +487156,C=CC(C)(C)c1cc(/C=C/C(=O)c2ccc(O)cc2)c(OC)cc1O,337.14453,[M-H]-,20.0,val,C=CC(C)(C)c1cc(/C=C/C(=O)c2ccc(O)cc2)c(OC)cc1O +487157,C=CC(C)(C)c1cc(/C=C/C(=O)c2ccc(O)cc2)c(OC)cc1O,337.14453,[M-H]-,45.0,val,C=CC(C)(C)c1cc(/C=C/C(=O)c2ccc(O)cc2)c(OC)cc1O +487158,C=CC(C)(C)c1cc(/C=C/C(=O)c2ccc(O)cc2)c(OC)cc1O,337.14453,[M-H]-,60.0,val,C=CC(C)(C)c1cc(/C=C/C(=O)c2ccc(O)cc2)c(OC)cc1O +487159,COc1ccc(C(=O)/C=C/c2ccc(O)cc2)c(O)c1CC=C(C)C,337.14453,[M-H]-,20.0,val,COc1ccc(C(=O)/C=C/c2ccc(O)cc2)c(O)c1CC=C(C)C +487160,COc1ccc(C(=O)/C=C/c2ccc(O)cc2)c(O)c1CC=C(C)C,337.14453,[M-H]-,20.0,val,COc1ccc(C(=O)/C=C/c2ccc(O)cc2)c(O)c1CC=C(C)C +487161,COc1ccc(C(=O)/C=C/c2ccc(O)cc2)c(O)c1CC=C(C)C,337.14453,[M-H]-,30.0,val,COc1ccc(C(=O)/C=C/c2ccc(O)cc2)c(O)c1CC=C(C)C +487162,COc1ccc(C(=O)/C=C/c2ccc(O)cc2)c(O)c1CC=C(C)C,337.14453,[M-H]-,60.0,val,COc1ccc(C(=O)/C=C/c2ccc(O)cc2)c(O)c1CC=C(C)C +487163,COc1ccc(C(=O)/C=C/c2ccc(O)cc2)c(O)c1CC=C(C)C,337.14453,[M-H]-,20.0,val,COc1ccc(C(=O)/C=C/c2ccc(O)cc2)c(O)c1CC=C(C)C +487164,COc1ccc(C(=O)/C=C/c2ccc(O)cc2)c(O)c1CC=C(C)C,337.14453,[M-H]-,45.0,val,COc1ccc(C(=O)/C=C/c2ccc(O)cc2)c(O)c1CC=C(C)C +487165,COc1ccc(C(=O)/C=C/c2ccc(O)cc2)c(O)c1CC=C(C)C,337.14453,[M-H]-,60.0,val,COc1ccc(C(=O)/C=C/c2ccc(O)cc2)c(O)c1CC=C(C)C +487166,COc1ccc(C(=O)/C=C/c2ccc(O)cc2)c(O)c1CC=C(C)C,337.14453,[M-H]-,20.0,val,COc1ccc(C(=O)/C=C/c2ccc(O)cc2)c(O)c1CC=C(C)C +487167,C=C(C)[C@H](C)c1cc(/C=C/C(=O)c2ccc(O)cc2)c(OC)cc1O,337.14453,[M-H]-,20.0,val,C=C(C)[C@H](C)c1cc(/C=C/C(=O)c2ccc(O)cc2)c(OC)cc1O +487168,C=C(C)[C@H](C)c1cc(/C=C/C(=O)c2ccc(O)cc2)c(OC)cc1O,337.14453,[M-H]-,20.0,val,C=C(C)[C@H](C)c1cc(/C=C/C(=O)c2ccc(O)cc2)c(OC)cc1O +487169,C=C(C)[C@H](C)c1cc(/C=C/C(=O)c2ccc(O)cc2)c(OC)cc1O,337.14453,[M-H]-,45.0,val,C=C(C)[C@H](C)c1cc(/C=C/C(=O)c2ccc(O)cc2)c(OC)cc1O +487170,C=C(C)[C@H](C)c1cc(/C=C/C(=O)c2ccc(O)cc2)c(OC)cc1O,337.14453,[M-H]-,60.0,val,C=C(C)[C@H](C)c1cc(/C=C/C(=O)c2ccc(O)cc2)c(OC)cc1O +487171,C=C(C)[C@H](C)c1cc(/C=C/C(=O)c2ccc(O)cc2)c(OC)cc1O,337.14453,[M-H]-,20.0,val,C=C(C)[C@H](C)c1cc(/C=C/C(=O)c2ccc(O)cc2)c(OC)cc1O +487172,C=C(C)[C@H](C)c1cc(/C=C/C(=O)c2ccc(O)cc2)c(OC)cc1O,337.14453,[M-H]-,60.0,val,C=C(C)[C@H](C)c1cc(/C=C/C(=O)c2ccc(O)cc2)c(OC)cc1O +487173,C=C(C)[C@H](C)c1cc(/C=C/C(=O)c2ccc(O)cc2)c(OC)cc1O,337.14453,[M-H]-,45.0,val,C=C(C)[C@H](C)c1cc(/C=C/C(=O)c2ccc(O)cc2)c(OC)cc1O +487174,C=C(C)[C@H](C)c1cc(/C=C/C(=O)c2ccc(O)cc2)c(OC)cc1O,337.14453,[M-H]-,20.0,val,C=C(C)[C@H](C)c1cc(/C=C/C(=O)c2ccc(O)cc2)c(OC)cc1O +487175,C=C(C)[C@H](C)c1cc(/C=C/C(=O)c2ccc(O)cc2)c(OC)cc1O,339.15909,[M+H]+,20.0,val,C=C(C)[C@H](C)c1cc(/C=C/C(=O)c2ccc(O)cc2)c(OC)cc1O +487176,C=C(C)[C@H](C)c1cc(/C=C/C(=O)c2ccc(O)cc2)c(OC)cc1O,339.15909,[M+H]+,20.0,val,C=C(C)[C@H](C)c1cc(/C=C/C(=O)c2ccc(O)cc2)c(OC)cc1O +487177,C=C(C)[C@H](C)c1cc(/C=C/C(=O)c2ccc(O)cc2)c(OC)cc1O,339.15909,[M+H]+,60.0,val,C=C(C)[C@H](C)c1cc(/C=C/C(=O)c2ccc(O)cc2)c(OC)cc1O +487178,C=C(C)[C@H](C)c1cc(/C=C/C(=O)c2ccc(O)cc2)c(OC)cc1O,339.15909,[M+H]+,30.0,val,C=C(C)[C@H](C)c1cc(/C=C/C(=O)c2ccc(O)cc2)c(OC)cc1O +487179,C=C(C)[C@H](C)c1cc(/C=C/C(=O)c2ccc(O)cc2)c(OC)cc1O,339.15909,[M+H]+,20.0,val,C=C(C)[C@H](C)c1cc(/C=C/C(=O)c2ccc(O)cc2)c(OC)cc1O +487180,C=C(C)[C@H](C)c1cc(/C=C/C(=O)c2ccc(O)cc2)c(OC)cc1O,339.15909,[M+H]+,60.0,val,C=C(C)[C@H](C)c1cc(/C=C/C(=O)c2ccc(O)cc2)c(OC)cc1O +487181,C=C(C)[C@H](C)c1cc(/C=C/C(=O)c2ccc(O)cc2)c(OC)cc1O,339.15909,[M+H]+,30.0,val,C=C(C)[C@H](C)c1cc(/C=C/C(=O)c2ccc(O)cc2)c(OC)cc1O +487182,C=C(C)[C@H](C)c1cc(/C=C/C(=O)c2ccc(O)cc2)c(OC)cc1O,339.15909,[M+H]+,20.0,val,C=C(C)[C@H](C)c1cc(/C=C/C(=O)c2ccc(O)cc2)c(OC)cc1O +487183,CC(C)=CCC/C(C)=C/COc1c2occc2cc2ccc(=O)oc12,339.15909,[M+H]+,20.0,val,CC(C)=CCC/C(C)=C/COc1c2occc2cc2ccc(=O)oc12 +487184,CC(C)=CCC/C(C)=C/COc1c2occc2cc2ccc(=O)oc12,339.15909,[M+H]+,20.0,val,CC(C)=CCC/C(C)=C/COc1c2occc2cc2ccc(=O)oc12 +487185,CC(C)=CCC/C(C)=C/COc1c2occc2cc2ccc(=O)oc12,339.15909,[M+H]+,60.0,val,CC(C)=CCC/C(C)=C/COc1c2occc2cc2ccc(=O)oc12 +487186,CC(C)=CCC/C(C)=C/COc1c2occc2cc2ccc(=O)oc12,339.15909,[M+H]+,15.0,val,CC(C)=CCC/C(C)=C/COc1c2occc2cc2ccc(=O)oc12 +487187,CC(C)=CCC/C(C)=C/COc1c2occc2cc2ccc(=O)oc12,339.15909,[M+H]+,20.0,val,CC(C)=CCC/C(C)=C/COc1c2occc2cc2ccc(=O)oc12 +487188,CC(C)=CCC/C(C)=C/COc1c2occc2cc2ccc(=O)oc12,356.18563,[M+NH4]+,20.0,val,CC(C)=CCC/C(C)=C/COc1c2occc2cc2ccc(=O)oc12 +487189,CC(C)=CCC/C(C)=C/COc1c2occc2cc2ccc(=O)oc12,356.18563,[M+NH4]+,20.0,val,CC(C)=CCC/C(C)=C/COc1c2occc2cc2ccc(=O)oc12 +487190,CC(C)=CCC/C(C)=C/COc1c2occc2cc2ccc(=O)oc12,356.18563,[M+NH4]+,60.0,val,CC(C)=CCC/C(C)=C/COc1c2occc2cc2ccc(=O)oc12 +487191,CC(C)=CCC/C(C)=C/COc1c2occc2cc2ccc(=O)oc12,356.18563,[M+NH4]+,15.0,val,CC(C)=CCC/C(C)=C/COc1c2occc2cc2ccc(=O)oc12 +487192,CC(C)=CCC/C(C)=C/COc1c2occc2cc2ccc(=O)oc12,356.18563,[M+NH4]+,20.0,val,CC(C)=CCC/C(C)=C/COc1c2occc2cc2ccc(=O)oc12 +487193,CC(C)=CCC/C(C)=C/COc1c2occc2cc2ccc(=O)oc12,361.14103,[M+Na]+,20.0,val,CC(C)=CCC/C(C)=C/COc1c2occc2cc2ccc(=O)oc12 +487194,CC(C)=CCC/C(C)=C/COc1c2occc2cc2ccc(=O)oc12,361.14103,[M+Na]+,20.0,val,CC(C)=CCC/C(C)=C/COc1c2occc2cc2ccc(=O)oc12 +487195,CC(C)=CCC/C(C)=C/COc1c2occc2cc2ccc(=O)oc12,361.14103,[M+Na]+,30.0,val,CC(C)=CCC/C(C)=C/COc1c2occc2cc2ccc(=O)oc12 +487196,CC(C)=CCC/C(C)=C/COc1c2occc2cc2ccc(=O)oc12,361.14103,[M+Na]+,20.0,val,CC(C)=CCC/C(C)=C/COc1c2occc2cc2ccc(=O)oc12 +487197,C=CC(C)(C)c1cc(/C=C/C(=O)c2ccc(O)cc2)c(OC)cc1O,339.15909,[M+H]+,20.0,val,C=CC(C)(C)c1cc(/C=C/C(=O)c2ccc(O)cc2)c(OC)cc1O +487198,C=CC(C)(C)c1cc(/C=C/C(=O)c2ccc(O)cc2)c(OC)cc1O,339.15909,[M+H]+,20.0,val,C=CC(C)(C)c1cc(/C=C/C(=O)c2ccc(O)cc2)c(OC)cc1O +487199,C=CC(C)(C)c1cc(/C=C/C(=O)c2ccc(O)cc2)c(OC)cc1O,339.15909,[M+H]+,60.0,val,C=CC(C)(C)c1cc(/C=C/C(=O)c2ccc(O)cc2)c(OC)cc1O +487200,C=CC(C)(C)c1cc(/C=C/C(=O)c2ccc(O)cc2)c(OC)cc1O,339.15909,[M+H]+,30.0,val,C=CC(C)(C)c1cc(/C=C/C(=O)c2ccc(O)cc2)c(OC)cc1O +487201,C=CC(C)(C)c1cc(/C=C/C(=O)c2ccc(O)cc2)c(OC)cc1O,339.15909,[M+H]+,20.0,val,C=CC(C)(C)c1cc(/C=C/C(=O)c2ccc(O)cc2)c(OC)cc1O +487202,C=CC(C)(C)c1cc(/C=C/C(=O)c2ccc(O)cc2)c(OC)cc1O,339.15909,[M+H]+,30.0,val,C=CC(C)(C)c1cc(/C=C/C(=O)c2ccc(O)cc2)c(OC)cc1O +487203,C=CC(C)(C)c1cc(/C=C/C(=O)c2ccc(O)cc2)c(OC)cc1O,339.15909,[M+H]+,60.0,val,C=CC(C)(C)c1cc(/C=C/C(=O)c2ccc(O)cc2)c(OC)cc1O +487204,C=CC(C)(C)c1cc(/C=C/C(=O)c2ccc(O)cc2)c(OC)cc1O,339.15909,[M+H]+,20.0,val,C=CC(C)(C)c1cc(/C=C/C(=O)c2ccc(O)cc2)c(OC)cc1O +487205,COc1ccc(C(=O)/C=C/c2ccc(O)cc2)c(O)c1CC=C(C)C,339.15909,[M+H]+,20.0,val,COc1ccc(C(=O)/C=C/c2ccc(O)cc2)c(O)c1CC=C(C)C +487206,COc1ccc(C(=O)/C=C/c2ccc(O)cc2)c(O)c1CC=C(C)C,339.15909,[M+H]+,20.0,val,COc1ccc(C(=O)/C=C/c2ccc(O)cc2)c(O)c1CC=C(C)C +487207,COc1ccc(C(=O)/C=C/c2ccc(O)cc2)c(O)c1CC=C(C)C,339.15909,[M+H]+,60.0,val,COc1ccc(C(=O)/C=C/c2ccc(O)cc2)c(O)c1CC=C(C)C +487208,COc1ccc(C(=O)/C=C/c2ccc(O)cc2)c(O)c1CC=C(C)C,339.15909,[M+H]+,30.0,val,COc1ccc(C(=O)/C=C/c2ccc(O)cc2)c(O)c1CC=C(C)C +487209,COc1ccc(C(=O)/C=C/c2ccc(O)cc2)c(O)c1CC=C(C)C,339.15909,[M+H]+,20.0,val,COc1ccc(C(=O)/C=C/c2ccc(O)cc2)c(O)c1CC=C(C)C +487210,COc1ccc(C(=O)/C=C/c2ccc(O)cc2)c(O)c1CC=C(C)C,339.15909,[M+H]+,60.0,val,COc1ccc(C(=O)/C=C/c2ccc(O)cc2)c(O)c1CC=C(C)C +487211,COc1ccc(C(=O)/C=C/c2ccc(O)cc2)c(O)c1CC=C(C)C,339.15909,[M+H]+,30.0,val,COc1ccc(C(=O)/C=C/c2ccc(O)cc2)c(O)c1CC=C(C)C +487212,COc1ccc(C(=O)/C=C/c2ccc(O)cc2)c(O)c1CC=C(C)C,339.15909,[M+H]+,20.0,val,COc1ccc(C(=O)/C=C/c2ccc(O)cc2)c(O)c1CC=C(C)C +487213,NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2nn(Cc3cc(Br)ccc3)cc2)C[C@@H]1O,549.05612,[M-H]-,20.0,val,NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2ccn(Cc3cccc(Br)c3)n2)C[C@@H]1O +487214,NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2nn(Cc3cc(Br)ccc3)cc2)C[C@@H]1O,549.05612,[M-H]-,20.0,val,NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2ccn(Cc3cccc(Br)c3)n2)C[C@@H]1O +487215,NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2nn(Cc3cc(Br)ccc3)cc2)C[C@@H]1O,549.05612,[M-H]-,60.0,val,NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2ccn(Cc3cccc(Br)c3)n2)C[C@@H]1O +487216,NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2nn(Cc3cc(Br)ccc3)cc2)C[C@@H]1O,549.05612,[M-H]-,30.0,val,NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2ccn(Cc3cccc(Br)c3)n2)C[C@@H]1O +487217,NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2nn(Cc3cc(Br)ccc3)cc2)C[C@@H]1O,549.05612,[M-H]-,20.0,val,NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2ccn(Cc3cccc(Br)c3)n2)C[C@@H]1O +487218,NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2nn(Cc3cc(Br)ccc3)cc2)C[C@@H]1O,585.0328,[M+Cl]-,20.0,val,NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2ccn(Cc3cccc(Br)c3)n2)C[C@@H]1O +487219,NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2nn(Cc3cc(Br)ccc3)cc2)C[C@@H]1O,585.0328,[M+Cl]-,20.0,val,NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2ccn(Cc3cccc(Br)c3)n2)C[C@@H]1O +487220,NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2nn(Cc3cc(Br)ccc3)cc2)C[C@@H]1O,585.0328,[M+Cl]-,60.0,val,NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2ccn(Cc3cccc(Br)c3)n2)C[C@@H]1O +487221,NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2nn(Cc3cc(Br)ccc3)cc2)C[C@@H]1O,585.0328,[M+Cl]-,20.0,val,NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2ccn(Cc3cccc(Br)c3)n2)C[C@@H]1O +487222,NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2nn(Cc3cc(Br)ccc3)cc2)C[C@@H]1O,585.0328,[M+Cl]-,45.0,val,NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2ccn(Cc3cccc(Br)c3)n2)C[C@@H]1O +487223,NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2nn(Cc3cc(Br)ccc3)cc2)C[C@@H]1O,551.07068,[M+H]+,20.0,val,NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2ccn(Cc3cccc(Br)c3)n2)C[C@@H]1O +487224,NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2nn(Cc3cc(Br)ccc3)cc2)C[C@@H]1O,551.07068,[M+H]+,20.0,val,NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2ccn(Cc3cccc(Br)c3)n2)C[C@@H]1O +487225,NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2nn(Cc3cc(Br)ccc3)cc2)C[C@@H]1O,551.07068,[M+H]+,60.0,val,NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2ccn(Cc3cccc(Br)c3)n2)C[C@@H]1O +487226,NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2nn(Cc3cc(Br)ccc3)cc2)C[C@@H]1O,551.07068,[M+H]+,20.0,val,NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2ccn(Cc3cccc(Br)c3)n2)C[C@@H]1O +487227,NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2nn(Cc3cc(Br)ccc3)cc2)C[C@@H]1O,551.07068,[M+H]+,45.0,val,NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2ccn(Cc3cccc(Br)c3)n2)C[C@@H]1O +487228,O=C(Nc1ccc(CP(=O)(O)O)cc1)C1CCN(C(=O)OCc2cc(Cl)cc(Cl)c2)CC1,499.0598,[M-H]-,20.0,val,O=C(Nc1ccc(CP(=O)(O)O)cc1)C1CCN(C(=O)OCc2cc(Cl)cc(Cl)c2)CC1 +487229,O=C(Nc1ccc(CP(=O)(O)O)cc1)C1CCN(C(=O)OCc2cc(Cl)cc(Cl)c2)CC1,499.0598,[M-H]-,20.0,val,O=C(Nc1ccc(CP(=O)(O)O)cc1)C1CCN(C(=O)OCc2cc(Cl)cc(Cl)c2)CC1 +487230,O=C(Nc1ccc(CP(=O)(O)O)cc1)C1CCN(C(=O)OCc2cc(Cl)cc(Cl)c2)CC1,499.0598,[M-H]-,60.0,val,O=C(Nc1ccc(CP(=O)(O)O)cc1)C1CCN(C(=O)OCc2cc(Cl)cc(Cl)c2)CC1 +487231,O=C(Nc1ccc(CP(=O)(O)O)cc1)C1CCN(C(=O)OCc2cc(Cl)cc(Cl)c2)CC1,499.0598,[M-H]-,20.0,val,O=C(Nc1ccc(CP(=O)(O)O)cc1)C1CCN(C(=O)OCc2cc(Cl)cc(Cl)c2)CC1 +487232,O=C(Nc1ccc(CP(=O)(O)O)cc1)C1CCN(C(=O)OCc2cc(Cl)cc(Cl)c2)CC1,499.0598,[M-H]-,45.0,val,O=C(Nc1ccc(CP(=O)(O)O)cc1)C1CCN(C(=O)OCc2cc(Cl)cc(Cl)c2)CC1 +487233,O=C(Nc1ccc(CP(=O)(O)O)cc1)C1CCN(C(=O)OCc2cc(Cl)cc(Cl)c2)CC1,501.07435,[M+H]+,20.0,val,O=C(Nc1ccc(CP(=O)(O)O)cc1)C1CCN(C(=O)OCc2cc(Cl)cc(Cl)c2)CC1 +487234,O=C(Nc1ccc(CP(=O)(O)O)cc1)C1CCN(C(=O)OCc2cc(Cl)cc(Cl)c2)CC1,501.07435,[M+H]+,20.0,val,O=C(Nc1ccc(CP(=O)(O)O)cc1)C1CCN(C(=O)OCc2cc(Cl)cc(Cl)c2)CC1 +487235,O=C(Nc1ccc(CP(=O)(O)O)cc1)C1CCN(C(=O)OCc2cc(Cl)cc(Cl)c2)CC1,501.07435,[M+H]+,60.0,val,O=C(Nc1ccc(CP(=O)(O)O)cc1)C1CCN(C(=O)OCc2cc(Cl)cc(Cl)c2)CC1 +487236,O=C(Nc1ccc(CP(=O)(O)O)cc1)C1CCN(C(=O)OCc2cc(Cl)cc(Cl)c2)CC1,501.07435,[M+H]+,15.0,val,O=C(Nc1ccc(CP(=O)(O)O)cc1)C1CCN(C(=O)OCc2cc(Cl)cc(Cl)c2)CC1 +487237,O=C(Nc1ccc(CP(=O)(O)O)cc1)C1CCN(C(=O)OCc2cc(Cl)cc(Cl)c2)CC1,501.07435,[M+H]+,20.0,val,O=C(Nc1ccc(CP(=O)(O)O)cc1)C1CCN(C(=O)OCc2cc(Cl)cc(Cl)c2)CC1 +487238,CSc1ccc(CNC(=O)C2CCCN(C(=O)c3ccccc3Cl)C2)cc1,401.1096,[M-H]-,20.0,val,CSc1ccc(CNC(=O)C2CCCN(C(=O)c3ccccc3Cl)C2)cc1 +487239,CSc1ccc(CNC(=O)C2CCCN(C(=O)c3ccccc3Cl)C2)cc1,401.1096,[M-H]-,60.0,val,CSc1ccc(CNC(=O)C2CCCN(C(=O)c3ccccc3Cl)C2)cc1 +487240,CSc1ccc(CNC(=O)C2CCCN(C(=O)c3ccccc3Cl)C2)cc1,447.11508,[M+FA]-,20.0,val,CSc1ccc(CNC(=O)C2CCCN(C(=O)c3ccccc3Cl)C2)cc1 +487241,CSc1ccc(CNC(=O)C2CCCN(C(=O)c3ccccc3Cl)C2)cc1,447.11508,[M+FA]-,20.0,val,CSc1ccc(CNC(=O)C2CCCN(C(=O)c3ccccc3Cl)C2)cc1 +487242,CSc1ccc(CNC(=O)C2CCCN(C(=O)c3ccccc3Cl)C2)cc1,447.11508,[M+FA]-,60.0,val,CSc1ccc(CNC(=O)C2CCCN(C(=O)c3ccccc3Cl)C2)cc1 +487243,CSc1ccc(CNC(=O)C2CCCN(C(=O)c3ccccc3Cl)C2)cc1,447.11508,[M+FA]-,15.0,val,CSc1ccc(CNC(=O)C2CCCN(C(=O)c3ccccc3Cl)C2)cc1 +487244,CSc1ccc(CNC(=O)C2CCCN(C(=O)c3ccccc3Cl)C2)cc1,447.11508,[M+FA]-,20.0,val,CSc1ccc(CNC(=O)C2CCCN(C(=O)c3ccccc3Cl)C2)cc1 +487245,CSc1ccc(CNC(=O)C2CCCN(C(=O)c3ccccc3Cl)C2)cc1,447.11508,[M+FA]-,15.0,val,CSc1ccc(CNC(=O)C2CCCN(C(=O)c3ccccc3Cl)C2)cc1 +487246,CSc1ccc(CNC(=O)C2CCCN(C(=O)c3ccccc3Cl)C2)cc1,447.11508,[M+FA]-,20.0,val,CSc1ccc(CNC(=O)C2CCCN(C(=O)c3ccccc3Cl)C2)cc1 +487247,CSc1ccc(CNC(=O)C2CCCN(C(=O)c3ccccc3Cl)C2)cc1,447.11508,[M+FA]-,60.0,val,CSc1ccc(CNC(=O)C2CCCN(C(=O)c3ccccc3Cl)C2)cc1 +487248,CSc1ccc(CNC(=O)C2CCCN(C(=O)c3ccccc3Cl)C2)cc1,403.12415,[M+H]+,20.0,val,CSc1ccc(CNC(=O)C2CCCN(C(=O)c3ccccc3Cl)C2)cc1 +487249,CSc1ccc(CNC(=O)C2CCCN(C(=O)c3ccccc3Cl)C2)cc1,403.12415,[M+H]+,20.0,val,CSc1ccc(CNC(=O)C2CCCN(C(=O)c3ccccc3Cl)C2)cc1 +487250,CSc1ccc(CNC(=O)C2CCCN(C(=O)c3ccccc3Cl)C2)cc1,403.12415,[M+H]+,60.0,val,CSc1ccc(CNC(=O)C2CCCN(C(=O)c3ccccc3Cl)C2)cc1 +487251,CSc1ccc(CNC(=O)C2CCCN(C(=O)c3ccccc3Cl)C2)cc1,403.12415,[M+H]+,15.0,val,CSc1ccc(CNC(=O)C2CCCN(C(=O)c3ccccc3Cl)C2)cc1 +487252,CSc1ccc(CNC(=O)C2CCCN(C(=O)c3ccccc3Cl)C2)cc1,403.12415,[M+H]+,20.0,val,CSc1ccc(CNC(=O)C2CCCN(C(=O)c3ccccc3Cl)C2)cc1 +487253,CC(C)c1cc(C(C)C)c(O)c(C(=O)N/N=C/c2cc3c(cc2Cl)OCO3)c1,403.14191,[M+H]+,20.0,val,CC(C)c1cc(C(=O)N/N=C/c2cc3c(cc2Cl)OCO3)c(O)c(C(C)C)c1 +487254,CC(C)c1cc(C(C)C)c(O)c(C(=O)N/N=C/c2cc3c(cc2Cl)OCO3)c1,403.14191,[M+H]+,20.0,val,CC(C)c1cc(C(=O)N/N=C/c2cc3c(cc2Cl)OCO3)c(O)c(C(C)C)c1 +487255,CC(C)c1cc(C(C)C)c(O)c(C(=O)N/N=C/c2cc3c(cc2Cl)OCO3)c1,403.14191,[M+H]+,60.0,val,CC(C)c1cc(C(=O)N/N=C/c2cc3c(cc2Cl)OCO3)c(O)c(C(C)C)c1 +487256,CC(C)c1cc(C(C)C)c(O)c(C(=O)N/N=C/c2cc3c(cc2Cl)OCO3)c1,403.14191,[M+H]+,30.0,val,CC(C)c1cc(C(=O)N/N=C/c2cc3c(cc2Cl)OCO3)c(O)c(C(C)C)c1 +487257,CC(C)c1cc(C(C)C)c(O)c(C(=O)N/N=C/c2cc3c(cc2Cl)OCO3)c1,403.14191,[M+H]+,20.0,val,CC(C)c1cc(C(=O)N/N=C/c2cc3c(cc2Cl)OCO3)c(O)c(C(C)C)c1 +487258,CC(C)c1cc(C(C)C)c(O)c(C(=O)N/N=C/c2cc3c(cc2Cl)OCO3)c1,403.14191,[M+H]+,30.0,val,CC(C)c1cc(C(=O)N/N=C/c2cc3c(cc2Cl)OCO3)c(O)c(C(C)C)c1 +487259,CC(C)c1cc(C(C)C)c(O)c(C(=O)N/N=C/c2cc3c(cc2Cl)OCO3)c1,403.14191,[M+H]+,20.0,val,CC(C)c1cc(C(=O)N/N=C/c2cc3c(cc2Cl)OCO3)c(O)c(C(C)C)c1 +487260,CC(NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)CF,421.13359,[M+Cl]-,20.0,val,CC(NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)CF +487261,CC(NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)CF,421.13359,[M+Cl]-,20.0,val,CC(NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)CF +487262,CC(NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)CF,421.13359,[M+Cl]-,15.0,val,CC(NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)CF +487263,CC(NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)CF,421.13359,[M+Cl]-,20.0,val,CC(NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)CF +487264,CC(NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)CF,431.16239,[M+FA]-,20.0,val,CC(NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)CF +487265,CC(NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)CF,431.16239,[M+FA]-,20.0,val,CC(NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)CF +487266,CC(NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)CF,431.16239,[M+FA]-,60.0,val,CC(NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)CF +487267,CC(NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)CF,431.16239,[M+FA]-,15.0,val,CC(NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)CF +487268,CC(NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)CF,431.16239,[M+FA]-,20.0,val,CC(NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)CF +487269,CC(NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)CF,387.17146,[M+H]+,20.0,val,CC(NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)CF +487270,CC(NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)CF,387.17146,[M+H]+,20.0,val,CC(NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)CF +487271,CC(NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)CF,387.17146,[M+H]+,60.0,val,CC(NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)CF +487272,CC(NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)CF,387.17146,[M+H]+,15.0,val,CC(NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)CF +487273,CC(NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)CF,387.17146,[M+H]+,20.0,val,CC(NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)CF +487274,CCOC(=O)c1cc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(F)cc3)CC2)ccc1,433.1239,[M-H]-,20.0,val,CCOC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(F)cc3)CC2)c1 +487275,CCOC(=O)c1cc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(F)cc3)CC2)ccc1,433.1239,[M-H]-,20.0,val,CCOC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(F)cc3)CC2)c1 +487276,CCOC(=O)c1cc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(F)cc3)CC2)ccc1,433.1239,[M-H]-,60.0,val,CCOC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(F)cc3)CC2)c1 +487277,CCOC(=O)c1cc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(F)cc3)CC2)ccc1,433.1239,[M-H]-,30.0,val,CCOC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(F)cc3)CC2)c1 +487278,CCOC(=O)c1cc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(F)cc3)CC2)ccc1,433.1239,[M-H]-,20.0,val,CCOC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(F)cc3)CC2)c1 +487279,CCOC(=O)c1cc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(F)cc3)CC2)ccc1,433.1239,[M-H]-,60.0,val,CCOC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(F)cc3)CC2)c1 +487280,CCOC(=O)c1cc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(F)cc3)CC2)ccc1,433.1239,[M-H]-,30.0,val,CCOC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(F)cc3)CC2)c1 +487281,CCOC(=O)c1cc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(F)cc3)CC2)ccc1,433.1239,[M-H]-,20.0,val,CCOC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(F)cc3)CC2)c1 +487282,CCOC(=O)c1cc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(F)cc3)CC2)ccc1,469.10057,[M+Cl]-,20.0,val,CCOC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(F)cc3)CC2)c1 +487283,CCOC(=O)c1cc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(F)cc3)CC2)ccc1,469.10057,[M+Cl]-,20.0,val,CCOC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(F)cc3)CC2)c1 +487284,CCOC(=O)c1cc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(F)cc3)CC2)ccc1,469.10057,[M+Cl]-,60.0,val,CCOC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(F)cc3)CC2)c1 +487285,CCOC(=O)c1cc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(F)cc3)CC2)ccc1,469.10057,[M+Cl]-,15.0,val,CCOC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(F)cc3)CC2)c1 +487286,CCOC(=O)c1cc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(F)cc3)CC2)ccc1,469.10057,[M+Cl]-,20.0,val,CCOC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(F)cc3)CC2)c1 +487287,CCOC(=O)c1cc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(F)cc3)CC2)ccc1,479.12937,[M+FA]-,20.0,val,CCOC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(F)cc3)CC2)c1 +487288,CCOC(=O)c1cc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(F)cc3)CC2)ccc1,479.12937,[M+FA]-,20.0,val,CCOC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(F)cc3)CC2)c1 +487289,CCOC(=O)c1cc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(F)cc3)CC2)ccc1,479.12937,[M+FA]-,60.0,val,CCOC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(F)cc3)CC2)c1 +487290,CCOC(=O)c1cc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(F)cc3)CC2)ccc1,479.12937,[M+FA]-,15.0,val,CCOC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(F)cc3)CC2)c1 +487291,CCOC(=O)c1cc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(F)cc3)CC2)ccc1,479.12937,[M+FA]-,20.0,val,CCOC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(F)cc3)CC2)c1 +487292,CCOC(=O)c1cc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(F)cc3)CC2)ccc1,435.13845,[M+H]+,20.0,val,CCOC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(F)cc3)CC2)c1 +487293,CCOC(=O)c1cc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(F)cc3)CC2)ccc1,435.13845,[M+H]+,20.0,val,CCOC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(F)cc3)CC2)c1 +487294,CCOC(=O)c1cc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(F)cc3)CC2)ccc1,435.13845,[M+H]+,60.0,val,CCOC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(F)cc3)CC2)c1 +487295,CCOC(=O)c1cc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(F)cc3)CC2)ccc1,435.13845,[M+H]+,15.0,val,CCOC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(F)cc3)CC2)c1 +487296,CCOC(=O)c1cc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(F)cc3)CC2)ccc1,435.13845,[M+H]+,20.0,val,CCOC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(F)cc3)CC2)c1 +487297,CCOC(=O)c1cc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(F)cc3)CC2)ccc1,435.13845,[M+H]+,60.0,val,CCOC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(F)cc3)CC2)c1 +487298,CCOC(=O)c1cc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(F)cc3)CC2)ccc1,435.13845,[M+H]+,15.0,val,CCOC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(F)cc3)CC2)c1 +487299,CCOC(=O)c1cc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(F)cc3)CC2)ccc1,435.13845,[M+H]+,20.0,val,CCOC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(F)cc3)CC2)c1 +487300,O=C1Cc2c(ccc(CNC(=O)NC3CCCCc4ccccc43)c2)N1,348.17175,[M-H]-,20.0,val,O=C1Cc2cc(CNC(=O)NC3CCCCc4ccccc43)ccc2N1 +487301,O=C1Cc2c(ccc(CNC(=O)NC3CCCCc4ccccc43)c2)N1,348.17175,[M-H]-,20.0,val,O=C1Cc2cc(CNC(=O)NC3CCCCc4ccccc43)ccc2N1 +487302,O=C1Cc2c(ccc(CNC(=O)NC3CCCCc4ccccc43)c2)N1,348.17175,[M-H]-,60.0,val,O=C1Cc2cc(CNC(=O)NC3CCCCc4ccccc43)ccc2N1 +487303,O=C1Cc2c(ccc(CNC(=O)NC3CCCCc4ccccc43)c2)N1,348.17175,[M-H]-,30.0,val,O=C1Cc2cc(CNC(=O)NC3CCCCc4ccccc43)ccc2N1 +487304,O=C1Cc2c(ccc(CNC(=O)NC3CCCCc4ccccc43)c2)N1,348.17175,[M-H]-,20.0,val,O=C1Cc2cc(CNC(=O)NC3CCCCc4ccccc43)ccc2N1 +487305,O=C1Cc2c(ccc(CNC(=O)NC3CCCCc4ccccc43)c2)N1,394.17723,[M+FA]-,20.0,val,O=C1Cc2cc(CNC(=O)NC3CCCCc4ccccc43)ccc2N1 +487306,O=C1Cc2c(ccc(CNC(=O)NC3CCCCc4ccccc43)c2)N1,394.17723,[M+FA]-,20.0,val,O=C1Cc2cc(CNC(=O)NC3CCCCc4ccccc43)ccc2N1 +487307,O=C1Cc2c(ccc(CNC(=O)NC3CCCCc4ccccc43)c2)N1,394.17723,[M+FA]-,60.0,val,O=C1Cc2cc(CNC(=O)NC3CCCCc4ccccc43)ccc2N1 +487308,O=C1Cc2c(ccc(CNC(=O)NC3CCCCc4ccccc43)c2)N1,394.17723,[M+FA]-,15.0,val,O=C1Cc2cc(CNC(=O)NC3CCCCc4ccccc43)ccc2N1 +487309,O=C1Cc2c(ccc(CNC(=O)NC3CCCCc4ccccc43)c2)N1,394.17723,[M+FA]-,20.0,val,O=C1Cc2cc(CNC(=O)NC3CCCCc4ccccc43)ccc2N1 +487310,C[C@@H]1CC[C@H](O)CN1C(=O)Nc1c(-c2ccccc2)[nH]c2ccccc12,348.17175,[M-H]-,20.0,val,C[C@@H]1CC[C@H](O)CN1C(=O)Nc1c(-c2ccccc2)[nH]c2ccccc12 +487311,C[C@@H]1CC[C@H](O)CN1C(=O)Nc1c(-c2ccccc2)[nH]c2ccccc12,348.17175,[M-H]-,20.0,val,C[C@@H]1CC[C@H](O)CN1C(=O)Nc1c(-c2ccccc2)[nH]c2ccccc12 +487312,C[C@@H]1CC[C@H](O)CN1C(=O)Nc1c(-c2ccccc2)[nH]c2ccccc12,348.17175,[M-H]-,60.0,val,C[C@@H]1CC[C@H](O)CN1C(=O)Nc1c(-c2ccccc2)[nH]c2ccccc12 +487313,C[C@@H]1CC[C@H](O)CN1C(=O)Nc1c(-c2ccccc2)[nH]c2ccccc12,348.17175,[M-H]-,20.0,val,C[C@@H]1CC[C@H](O)CN1C(=O)Nc1c(-c2ccccc2)[nH]c2ccccc12 +487314,C[C@@H]1CC[C@H](O)CN1C(=O)Nc1c(-c2ccccc2)[nH]c2ccccc12,348.17175,[M-H]-,45.0,val,C[C@@H]1CC[C@H](O)CN1C(=O)Nc1c(-c2ccccc2)[nH]c2ccccc12 +487315,C[C@@H]1CC[C@H](O)CN1C(=O)Nc1c(-c2ccccc2)[nH]c2ccccc12,348.17175,[M-H]-,60.0,val,C[C@@H]1CC[C@H](O)CN1C(=O)Nc1c(-c2ccccc2)[nH]c2ccccc12 +487316,C[C@@H]1CC[C@H](O)CN1C(=O)Nc1c(-c2ccccc2)[nH]c2ccccc12,348.17175,[M-H]-,20.0,val,C[C@@H]1CC[C@H](O)CN1C(=O)Nc1c(-c2ccccc2)[nH]c2ccccc12 +487317,C[C@@H]1CC[C@H](O)CN1C(=O)Nc1c(-c2ccccc2)[nH]c2ccccc12,348.17175,[M-H]-,45.0,val,C[C@@H]1CC[C@H](O)CN1C(=O)Nc1c(-c2ccccc2)[nH]c2ccccc12 +487318,C[C@@H]1CC[C@H](O)CN1C(=O)Nc1c(-c2ccccc2)[nH]c2ccccc12,394.17723,[M+FA]-,20.0,val,C[C@@H]1CC[C@H](O)CN1C(=O)Nc1c(-c2ccccc2)[nH]c2ccccc12 +487319,C[C@@H]1CC[C@H](O)CN1C(=O)Nc1c(-c2ccccc2)[nH]c2ccccc12,394.17723,[M+FA]-,20.0,val,C[C@@H]1CC[C@H](O)CN1C(=O)Nc1c(-c2ccccc2)[nH]c2ccccc12 +487320,C[C@@H]1CC[C@H](O)CN1C(=O)Nc1c(-c2ccccc2)[nH]c2ccccc12,394.17723,[M+FA]-,60.0,val,C[C@@H]1CC[C@H](O)CN1C(=O)Nc1c(-c2ccccc2)[nH]c2ccccc12 +487321,C[C@@H]1CC[C@H](O)CN1C(=O)Nc1c(-c2ccccc2)[nH]c2ccccc12,394.17723,[M+FA]-,15.0,val,C[C@@H]1CC[C@H](O)CN1C(=O)Nc1c(-c2ccccc2)[nH]c2ccccc12 +487322,C[C@@H]1CC[C@H](O)CN1C(=O)Nc1c(-c2ccccc2)[nH]c2ccccc12,394.17723,[M+FA]-,20.0,val,C[C@@H]1CC[C@H](O)CN1C(=O)Nc1c(-c2ccccc2)[nH]c2ccccc12 +487323,Cc1ccc(C(C)N(C)C(=O)NCc2noc(-c3ccccc3)c2)cc1,350.1863,[M+H]+,20.0,val,Cc1ccc(C(C)N(C)C(=O)NCc2cc(-c3ccccc3)on2)cc1 +487324,Cc1ccc(C(C)N(C)C(=O)NCc2noc(-c3ccccc3)c2)cc1,350.1863,[M+H]+,20.0,val,Cc1ccc(C(C)N(C)C(=O)NCc2cc(-c3ccccc3)on2)cc1 +487325,Cc1ccc(C(C)N(C)C(=O)NCc2noc(-c3ccccc3)c2)cc1,350.1863,[M+H]+,60.0,val,Cc1ccc(C(C)N(C)C(=O)NCc2cc(-c3ccccc3)on2)cc1 +487326,Cc1ccc(C(C)N(C)C(=O)NCc2noc(-c3ccccc3)c2)cc1,350.1863,[M+H]+,15.0,val,Cc1ccc(C(C)N(C)C(=O)NCc2cc(-c3ccccc3)on2)cc1 +487327,Cc1ccc(C(C)N(C)C(=O)NCc2noc(-c3ccccc3)c2)cc1,350.1863,[M+H]+,20.0,val,Cc1ccc(C(C)N(C)C(=O)NCc2cc(-c3ccccc3)on2)cc1 +487328,C[C@@H]1CC[C@H](O)CN1C(=O)Nc1c(-c2ccccc2)[nH]c2ccccc12,350.1863,[M+H]+,20.0,val,C[C@@H]1CC[C@H](O)CN1C(=O)Nc1c(-c2ccccc2)[nH]c2ccccc12 +487329,C[C@@H]1CC[C@H](O)CN1C(=O)Nc1c(-c2ccccc2)[nH]c2ccccc12,350.1863,[M+H]+,20.0,val,C[C@@H]1CC[C@H](O)CN1C(=O)Nc1c(-c2ccccc2)[nH]c2ccccc12 +487330,C[C@@H]1CC[C@H](O)CN1C(=O)Nc1c(-c2ccccc2)[nH]c2ccccc12,350.1863,[M+H]+,60.0,val,C[C@@H]1CC[C@H](O)CN1C(=O)Nc1c(-c2ccccc2)[nH]c2ccccc12 +487331,C[C@@H]1CC[C@H](O)CN1C(=O)Nc1c(-c2ccccc2)[nH]c2ccccc12,350.1863,[M+H]+,30.0,val,C[C@@H]1CC[C@H](O)CN1C(=O)Nc1c(-c2ccccc2)[nH]c2ccccc12 +487332,C[C@@H]1CC[C@H](O)CN1C(=O)Nc1c(-c2ccccc2)[nH]c2ccccc12,350.1863,[M+H]+,20.0,val,C[C@@H]1CC[C@H](O)CN1C(=O)Nc1c(-c2ccccc2)[nH]c2ccccc12 +487333,C[C@@H]1CC[C@H](O)CN1C(=O)Nc1c(-c2ccccc2)[nH]c2ccccc12,350.1863,[M+H]+,60.0,val,C[C@@H]1CC[C@H](O)CN1C(=O)Nc1c(-c2ccccc2)[nH]c2ccccc12 +487334,C[C@@H]1CC[C@H](O)CN1C(=O)Nc1c(-c2ccccc2)[nH]c2ccccc12,350.1863,[M+H]+,30.0,val,C[C@@H]1CC[C@H](O)CN1C(=O)Nc1c(-c2ccccc2)[nH]c2ccccc12 +487335,C[C@@H]1CC[C@H](O)CN1C(=O)Nc1c(-c2ccccc2)[nH]c2ccccc12,350.1863,[M+H]+,20.0,val,C[C@@H]1CC[C@H](O)CN1C(=O)Nc1c(-c2ccccc2)[nH]c2ccccc12 +487336,O=C1Cc2c(ccc(CNC(=O)NC3CCCCc4ccccc43)c2)N1,350.1863,[M+H]+,20.0,val,O=C1Cc2cc(CNC(=O)NC3CCCCc4ccccc43)ccc2N1 +487337,O=C1Cc2c(ccc(CNC(=O)NC3CCCCc4ccccc43)c2)N1,350.1863,[M+H]+,20.0,val,O=C1Cc2cc(CNC(=O)NC3CCCCc4ccccc43)ccc2N1 +487338,O=C1Cc2c(ccc(CNC(=O)NC3CCCCc4ccccc43)c2)N1,350.1863,[M+H]+,60.0,val,O=C1Cc2cc(CNC(=O)NC3CCCCc4ccccc43)ccc2N1 +487339,O=C1Cc2c(ccc(CNC(=O)NC3CCCCc4ccccc43)c2)N1,350.1863,[M+H]+,15.0,val,O=C1Cc2cc(CNC(=O)NC3CCCCc4ccccc43)ccc2N1 +487340,O=C1Cc2c(ccc(CNC(=O)NC3CCCCc4ccccc43)c2)N1,350.1863,[M+H]+,20.0,val,O=C1Cc2cc(CNC(=O)NC3CCCCc4ccccc43)ccc2N1 +487341,Cc1cc(=O)c(-c2noc(C(c3ccccc3)C(C)C)n2)c2CCCn12,350.1863,[M+H]+,20.0,val,Cc1cc(=O)c(-c2noc(C(c3ccccc3)C(C)C)n2)c2n1CCC2 +487342,Cc1cc(=O)c(-c2noc(C(c3ccccc3)C(C)C)n2)c2CCCn12,350.1863,[M+H]+,20.0,val,Cc1cc(=O)c(-c2noc(C(c3ccccc3)C(C)C)n2)c2n1CCC2 +487343,Cc1cc(=O)c(-c2noc(C(c3ccccc3)C(C)C)n2)c2CCCn12,350.1863,[M+H]+,60.0,val,Cc1cc(=O)c(-c2noc(C(c3ccccc3)C(C)C)n2)c2n1CCC2 +487344,Cc1cc(=O)c(-c2noc(C(c3ccccc3)C(C)C)n2)c2CCCn12,350.1863,[M+H]+,20.0,val,Cc1cc(=O)c(-c2noc(C(c3ccccc3)C(C)C)n2)c2n1CCC2 +487345,Cc1cc(=O)c(-c2noc(C(c3ccccc3)C(C)C)n2)c2CCCn12,350.1863,[M+H]+,45.0,val,Cc1cc(=O)c(-c2noc(C(c3ccccc3)C(C)C)n2)c2n1CCC2 +487346,Cc1cc(=O)c(-c2noc(C(c3ccccc3)C(C)C)n2)c2CCCn12,350.1863,[M+H]+,60.0,val,Cc1cc(=O)c(-c2noc(C(c3ccccc3)C(C)C)n2)c2n1CCC2 +487347,Cc1cc(=O)c(-c2noc(C(c3ccccc3)C(C)C)n2)c2CCCn12,350.1863,[M+H]+,20.0,val,Cc1cc(=O)c(-c2noc(C(c3ccccc3)C(C)C)n2)c2n1CCC2 +487348,Cc1cc(=O)c(-c2noc(C(c3ccccc3)C(C)C)n2)c2CCCn12,350.1863,[M+H]+,45.0,val,Cc1cc(=O)c(-c2noc(C(c3ccccc3)C(C)C)n2)c2n1CCC2 +487349,CC1CCc2ccccc2N1C(=O)CNc1cc2c(cc1)CCNC2=O,350.1863,[M+H]+,20.0,val,CC1CCc2ccccc2N1C(=O)CNc1ccc2c(c1)C(=O)NCC2 +487350,CC1CCc2ccccc2N1C(=O)CNc1cc2c(cc1)CCNC2=O,350.1863,[M+H]+,20.0,val,CC1CCc2ccccc2N1C(=O)CNc1ccc2c(c1)C(=O)NCC2 +487351,CC1CCc2ccccc2N1C(=O)CNc1cc2c(cc1)CCNC2=O,350.1863,[M+H]+,30.0,val,CC1CCc2ccccc2N1C(=O)CNc1ccc2c(c1)C(=O)NCC2 +487352,CC1CCc2ccccc2N1C(=O)CNc1cc2c(cc1)CCNC2=O,350.1863,[M+H]+,60.0,val,CC1CCc2ccccc2N1C(=O)CNc1ccc2c(c1)C(=O)NCC2 +487353,CC1CCc2ccccc2N1C(=O)CNc1cc2c(cc1)CCNC2=O,350.1863,[M+H]+,15.0,val,CC1CCc2ccccc2N1C(=O)CNc1ccc2c(c1)C(=O)NCC2 +487354,CC1CCc2ccccc2N1C(=O)CNc1cc2c(cc1)CCNC2=O,350.1863,[M+H]+,20.0,val,CC1CCc2ccccc2N1C(=O)CNc1ccc2c(c1)C(=O)NCC2 +487355,CC1CCc2ccccc2N1C(=O)CNc1cc2c(cc1)CCNC2=O,350.1863,[M+H]+,60.0,val,CC1CCc2ccccc2N1C(=O)CNc1ccc2c(c1)C(=O)NCC2 +487356,CC1CCc2ccccc2N1C(=O)CNc1cc2c(cc1)CCNC2=O,350.1863,[M+H]+,20.0,val,CC1CCc2ccccc2N1C(=O)CNc1ccc2c(c1)C(=O)NCC2 +487357,Cc1noc(CN2CCC(O)(c3ccc(-c4ccccc4)cc3)CC2)n1,332.17574,[M+H-H2O]+,20.0,val,Cc1noc(CN2CCC(O)(c3ccc(-c4ccccc4)cc3)CC2)n1 +487358,Cc1noc(CN2CCC(O)(c3ccc(-c4ccccc4)cc3)CC2)n1,332.17574,[M+H-H2O]+,20.0,val,Cc1noc(CN2CCC(O)(c3ccc(-c4ccccc4)cc3)CC2)n1 +487359,Cc1noc(CN2CCC(O)(c3ccc(-c4ccccc4)cc3)CC2)n1,332.17574,[M+H-H2O]+,60.0,val,Cc1noc(CN2CCC(O)(c3ccc(-c4ccccc4)cc3)CC2)n1 +487360,Cc1noc(CN2CCC(O)(c3ccc(-c4ccccc4)cc3)CC2)n1,332.17574,[M+H-H2O]+,30.0,val,Cc1noc(CN2CCC(O)(c3ccc(-c4ccccc4)cc3)CC2)n1 +487361,Cc1noc(CN2CCC(O)(c3ccc(-c4ccccc4)cc3)CC2)n1,332.17574,[M+H-H2O]+,20.0,val,Cc1noc(CN2CCC(O)(c3ccc(-c4ccccc4)cc3)CC2)n1 +487362,Cc1noc(CN2CCC(O)(c3ccc(-c4ccccc4)cc3)CC2)n1,350.1863,[M+H]+,20.0,val,Cc1noc(CN2CCC(O)(c3ccc(-c4ccccc4)cc3)CC2)n1 +487363,Cc1noc(CN2CCC(O)(c3ccc(-c4ccccc4)cc3)CC2)n1,350.1863,[M+H]+,20.0,val,Cc1noc(CN2CCC(O)(c3ccc(-c4ccccc4)cc3)CC2)n1 +487364,Cc1noc(CN2CCC(O)(c3ccc(-c4ccccc4)cc3)CC2)n1,350.1863,[M+H]+,30.0,val,Cc1noc(CN2CCC(O)(c3ccc(-c4ccccc4)cc3)CC2)n1 +487365,Cc1noc(CN2CCC(O)(c3ccc(-c4ccccc4)cc3)CC2)n1,350.1863,[M+H]+,60.0,val,Cc1noc(CN2CCC(O)(c3ccc(-c4ccccc4)cc3)CC2)n1 +487366,Cc1noc(CN2CCC(O)(c3ccc(-c4ccccc4)cc3)CC2)n1,350.1863,[M+H]+,15.0,val,Cc1noc(CN2CCC(O)(c3ccc(-c4ccccc4)cc3)CC2)n1 +487367,Cc1noc(CN2CCC(O)(c3ccc(-c4ccccc4)cc3)CC2)n1,350.1863,[M+H]+,20.0,val,Cc1noc(CN2CCC(O)(c3ccc(-c4ccccc4)cc3)CC2)n1 +487368,Cc1noc(CN2CCC(O)(c3ccc(-c4ccccc4)cc3)CC2)n1,350.1863,[M+H]+,60.0,val,Cc1noc(CN2CCC(O)(c3ccc(-c4ccccc4)cc3)CC2)n1 +487369,Cc1noc(CN2CCC(O)(c3ccc(-c4ccccc4)cc3)CC2)n1,350.1863,[M+H]+,20.0,val,Cc1noc(CN2CCC(O)(c3ccc(-c4ccccc4)cc3)CC2)n1 +487370,CCCCCCn1c(O)c(N=NC(=O)c2ccccc2)c2ccccc21,350.1863,[M+H]+,20.0,val,CCCCCCn1c(O)c(N=NC(=O)c2ccccc2)c2ccccc21 +487371,CCCCCCn1c(O)c(N=NC(=O)c2ccccc2)c2ccccc21,350.1863,[M+H]+,20.0,val,CCCCCCn1c(O)c(N=NC(=O)c2ccccc2)c2ccccc21 +487372,CCCCCCn1c(O)c(N=NC(=O)c2ccccc2)c2ccccc21,350.1863,[M+H]+,60.0,val,CCCCCCn1c(O)c(N=NC(=O)c2ccccc2)c2ccccc21 +487373,CCCCCCn1c(O)c(N=NC(=O)c2ccccc2)c2ccccc21,350.1863,[M+H]+,30.0,val,CCCCCCn1c(O)c(N=NC(=O)c2ccccc2)c2ccccc21 +487374,CCCCCCn1c(O)c(N=NC(=O)c2ccccc2)c2ccccc21,350.1863,[M+H]+,20.0,val,CCCCCCn1c(O)c(N=NC(=O)c2ccccc2)c2ccccc21 +487375,CCCCCCn1c(O)c(N=NC(=O)c2ccccc2)c2ccccc21,350.1863,[M+H]+,60.0,val,CCCCCCn1c(O)c(N=NC(=O)c2ccccc2)c2ccccc21 +487376,CCCCCCn1c(O)c(N=NC(=O)c2ccccc2)c2ccccc21,350.1863,[M+H]+,30.0,val,CCCCCCn1c(O)c(N=NC(=O)c2ccccc2)c2ccccc21 +487377,CCCCCCn1c(O)c(N=NC(=O)c2ccccc2)c2ccccc21,350.1863,[M+H]+,20.0,val,CCCCCCn1c(O)c(N=NC(=O)c2ccccc2)c2ccccc21 +487378,CN(C)CCCNC(=O)c1ccc(-c2cc(O)c3ncccc3c2)cc1,350.1863,[M+H]+,20.0,val,CN(C)CCCNC(=O)c1ccc(-c2cc(O)c3ncccc3c2)cc1 +487379,CN(C)CCCNC(=O)c1ccc(-c2cc(O)c3ncccc3c2)cc1,350.1863,[M+H]+,20.0,val,CN(C)CCCNC(=O)c1ccc(-c2cc(O)c3ncccc3c2)cc1 +487380,CN(C)CCCNC(=O)c1ccc(-c2cc(O)c3ncccc3c2)cc1,350.1863,[M+H]+,60.0,val,CN(C)CCCNC(=O)c1ccc(-c2cc(O)c3ncccc3c2)cc1 +487381,CN(C)CCCNC(=O)c1ccc(-c2cc(O)c3ncccc3c2)cc1,350.1863,[M+H]+,30.0,val,CN(C)CCCNC(=O)c1ccc(-c2cc(O)c3ncccc3c2)cc1 +487382,CN(C)CCCNC(=O)c1ccc(-c2cc(O)c3ncccc3c2)cc1,350.1863,[M+H]+,20.0,val,CN(C)CCCNC(=O)c1ccc(-c2cc(O)c3ncccc3c2)cc1 +487383,CN(C)CCCNC(=O)c1ccc(-c2cc(O)c3ncccc3c2)cc1,350.1863,[M+H]+,60.0,val,CN(C)CCCNC(=O)c1ccc(-c2cc(O)c3ncccc3c2)cc1 +487384,CN(C)CCCNC(=O)c1ccc(-c2cc(O)c3ncccc3c2)cc1,350.1863,[M+H]+,30.0,val,CN(C)CCCNC(=O)c1ccc(-c2cc(O)c3ncccc3c2)cc1 +487385,CN(C)CCCNC(=O)c1ccc(-c2cc(O)c3ncccc3c2)cc1,350.1863,[M+H]+,20.0,val,CN(C)CCCNC(=O)c1ccc(-c2cc(O)c3ncccc3c2)cc1 +487386,Cc1c(CCNCc2ccc(/C=C/C(=O)NO)cc2)c2ccccc2[nH]1,348.17175,[M-H]-,20.0,val,Cc1[nH]c2ccccc2c1CCNCc1ccc(/C=C/C(=O)NO)cc1 +487387,Cc1c(CCNCc2ccc(/C=C/C(=O)NO)cc2)c2ccccc2[nH]1,348.17175,[M-H]-,20.0,val,Cc1[nH]c2ccccc2c1CCNCc1ccc(/C=C/C(=O)NO)cc1 +487388,Cc1c(CCNCc2ccc(/C=C/C(=O)NO)cc2)c2ccccc2[nH]1,348.17175,[M-H]-,60.0,val,Cc1[nH]c2ccccc2c1CCNCc1ccc(/C=C/C(=O)NO)cc1 +487389,Cc1c(CCNCc2ccc(/C=C/C(=O)NO)cc2)c2ccccc2[nH]1,348.17175,[M-H]-,30.0,val,Cc1[nH]c2ccccc2c1CCNCc1ccc(/C=C/C(=O)NO)cc1 +487390,Cc1c(CCNCc2ccc(/C=C/C(=O)NO)cc2)c2ccccc2[nH]1,348.17175,[M-H]-,20.0,val,Cc1[nH]c2ccccc2c1CCNCc1ccc(/C=C/C(=O)NO)cc1 +487391,Cc1c(CCNCc2ccc(/C=C/C(=O)NO)cc2)c2ccccc2[nH]1,348.17175,[M-H]-,60.0,val,Cc1[nH]c2ccccc2c1CCNCc1ccc(/C=C/C(=O)NO)cc1 +487392,Cc1c(CCNCc2ccc(/C=C/C(=O)NO)cc2)c2ccccc2[nH]1,348.17175,[M-H]-,30.0,val,Cc1[nH]c2ccccc2c1CCNCc1ccc(/C=C/C(=O)NO)cc1 +487393,Cc1c(CCNCc2ccc(/C=C/C(=O)NO)cc2)c2ccccc2[nH]1,348.17175,[M-H]-,20.0,val,Cc1[nH]c2ccccc2c1CCNCc1ccc(/C=C/C(=O)NO)cc1 +487394,Cc1c(CCNCc2ccc(/C=C/C(=O)NO)cc2)c2ccccc2[nH]1,384.14843,[M+Cl]-,20.0,val,Cc1[nH]c2ccccc2c1CCNCc1ccc(/C=C/C(=O)NO)cc1 +487395,Cc1c(CCNCc2ccc(/C=C/C(=O)NO)cc2)c2ccccc2[nH]1,384.14843,[M+Cl]-,20.0,val,Cc1[nH]c2ccccc2c1CCNCc1ccc(/C=C/C(=O)NO)cc1 +487396,Cc1c(CCNCc2ccc(/C=C/C(=O)NO)cc2)c2ccccc2[nH]1,394.17723,[M+FA]-,15.0,val,Cc1[nH]c2ccccc2c1CCNCc1ccc(/C=C/C(=O)NO)cc1 +487397,Cc1c(CCNCc2ccc(/C=C/C(=O)NO)cc2)c2ccccc2[nH]1,394.17723,[M+FA]-,15.0,val,Cc1[nH]c2ccccc2c1CCNCc1ccc(/C=C/C(=O)NO)cc1 +487398,Cc1c(CCNCc2ccc(/C=C/C(=O)NO)cc2)c2ccccc2[nH]1,394.17723,[M+FA]-,20.0,val,Cc1[nH]c2ccccc2c1CCNCc1ccc(/C=C/C(=O)NO)cc1 +487399,Cc1c(CCNCc2ccc(/C=C/C(=O)NO)cc2)c2ccccc2[nH]1,394.17723,[M+FA]-,60.0,val,Cc1[nH]c2ccccc2c1CCNCc1ccc(/C=C/C(=O)NO)cc1 +487400,Cc1c(CCNCc2ccc(/C=C/C(=O)NO)cc2)c2ccccc2[nH]1,394.17723,[M+FA]-,15.0,val,Cc1[nH]c2ccccc2c1CCNCc1ccc(/C=C/C(=O)NO)cc1 +487401,Cc1c(CCNCc2ccc(/C=C/C(=O)NO)cc2)c2ccccc2[nH]1,349.17848,[M]+,20.0,val,Cc1[nH]c2ccccc2c1CCNCc1ccc(/C=C/C(=O)NO)cc1 +487402,Cc1c(CCNCc2ccc(/C=C/C(=O)NO)cc2)c2ccccc2[nH]1,349.17848,[M]+,20.0,val,Cc1[nH]c2ccccc2c1CCNCc1ccc(/C=C/C(=O)NO)cc1 +487403,Cc1c(CCNCc2ccc(/C=C/C(=O)NO)cc2)c2ccccc2[nH]1,349.17848,[M]+,60.0,val,Cc1[nH]c2ccccc2c1CCNCc1ccc(/C=C/C(=O)NO)cc1 +487404,Cc1c(CCNCc2ccc(/C=C/C(=O)NO)cc2)c2ccccc2[nH]1,349.17848,[M]+,15.0,val,Cc1[nH]c2ccccc2c1CCNCc1ccc(/C=C/C(=O)NO)cc1 +487405,Cc1c(CCNCc2ccc(/C=C/C(=O)NO)cc2)c2ccccc2[nH]1,349.17848,[M]+,20.0,val,Cc1[nH]c2ccccc2c1CCNCc1ccc(/C=C/C(=O)NO)cc1 +487406,Cc1c(CCNCc2ccc(/C=C/C(=O)NO)cc2)c2ccccc2[nH]1,350.1863,[M+H]+,20.0,val,Cc1[nH]c2ccccc2c1CCNCc1ccc(/C=C/C(=O)NO)cc1 +487407,Cc1c(CCNCc2ccc(/C=C/C(=O)NO)cc2)c2ccccc2[nH]1,350.1863,[M+H]+,20.0,val,Cc1[nH]c2ccccc2c1CCNCc1ccc(/C=C/C(=O)NO)cc1 +487408,Cc1c(CCNCc2ccc(/C=C/C(=O)NO)cc2)c2ccccc2[nH]1,350.1863,[M+H]+,60.0,val,Cc1[nH]c2ccccc2c1CCNCc1ccc(/C=C/C(=O)NO)cc1 +487409,Cc1c(CCNCc2ccc(/C=C/C(=O)NO)cc2)c2ccccc2[nH]1,350.1863,[M+H]+,15.0,val,Cc1[nH]c2ccccc2c1CCNCc1ccc(/C=C/C(=O)NO)cc1 +487410,Cc1c(CCNCc2ccc(/C=C/C(=O)NO)cc2)c2ccccc2[nH]1,350.1863,[M+H]+,20.0,val,Cc1[nH]c2ccccc2c1CCNCc1ccc(/C=C/C(=O)NO)cc1 +487411,Cc1c(CCNCc2ccc(/C=C/C(=O)NO)cc2)c2ccccc2[nH]1,350.1863,[M+H]+,60.0,val,Cc1[nH]c2ccccc2c1CCNCc1ccc(/C=C/C(=O)NO)cc1 +487412,Cc1c(CCNCc2ccc(/C=C/C(=O)NO)cc2)c2ccccc2[nH]1,350.1863,[M+H]+,15.0,val,Cc1[nH]c2ccccc2c1CCNCc1ccc(/C=C/C(=O)NO)cc1 +487413,Cc1c(CCNCc2ccc(/C=C/C(=O)NO)cc2)c2ccccc2[nH]1,350.1863,[M+H]+,20.0,val,Cc1[nH]c2ccccc2c1CCNCc1ccc(/C=C/C(=O)NO)cc1 +487414,CCOc1ccc(-n2ccnc(NCCCc3ccccc3)c2=O)cc1,350.1863,[M+H]+,20.0,val,CCOc1ccc(-n2ccnc(NCCCc3ccccc3)c2=O)cc1 +487415,CCOc1ccc(-n2ccnc(NCCCc3ccccc3)c2=O)cc1,350.1863,[M+H]+,20.0,val,CCOc1ccc(-n2ccnc(NCCCc3ccccc3)c2=O)cc1 +487416,CCOc1ccc(-n2ccnc(NCCCc3ccccc3)c2=O)cc1,350.1863,[M+H]+,60.0,val,CCOc1ccc(-n2ccnc(NCCCc3ccccc3)c2=O)cc1 +487417,CCOc1ccc(-n2ccnc(NCCCc3ccccc3)c2=O)cc1,350.1863,[M+H]+,20.0,val,CCOc1ccc(-n2ccnc(NCCCc3ccccc3)c2=O)cc1 +487418,CCOc1ccc(-n2ccnc(NCCCc3ccccc3)c2=O)cc1,350.1863,[M+H]+,45.0,val,CCOc1ccc(-n2ccnc(NCCCc3ccccc3)c2=O)cc1 +487419,CCOc1ccc(-n2ccnc(NCCCc3ccccc3)c2=O)cc1,350.1863,[M+H]+,60.0,val,CCOc1ccc(-n2ccnc(NCCCc3ccccc3)c2=O)cc1 +487420,CCOc1ccc(-n2ccnc(NCCCc3ccccc3)c2=O)cc1,350.1863,[M+H]+,20.0,val,CCOc1ccc(-n2ccnc(NCCCc3ccccc3)c2=O)cc1 +487421,CC(C)CCC(=O)Nc1ccccc1-c1nc(Cc2ccccc2)no1,350.1863,[M+H]+,20.0,val,CC(C)CCC(=O)Nc1ccccc1-c1nc(Cc2ccccc2)no1 +487422,CC(C)CCC(=O)Nc1ccccc1-c1nc(Cc2ccccc2)no1,350.1863,[M+H]+,20.0,val,CC(C)CCC(=O)Nc1ccccc1-c1nc(Cc2ccccc2)no1 +487423,CC(C)CCC(=O)Nc1ccccc1-c1nc(Cc2ccccc2)no1,350.1863,[M+H]+,30.0,val,CC(C)CCC(=O)Nc1ccccc1-c1nc(Cc2ccccc2)no1 +487424,CC(C)CCC(=O)Nc1ccccc1-c1nc(Cc2ccccc2)no1,350.1863,[M+H]+,60.0,val,CC(C)CCC(=O)Nc1ccccc1-c1nc(Cc2ccccc2)no1 +487425,CC(C)CCC(=O)Nc1ccccc1-c1nc(Cc2ccccc2)no1,350.1863,[M+H]+,20.0,val,CC(C)CCC(=O)Nc1ccccc1-c1nc(Cc2ccccc2)no1 +487426,Cc1cc(OCC2CCN(C(=O)c3cc4ccccc4[nH]3)CC2)ccn1,348.17175,[M-H]-,20.0,val,Cc1cc(OCC2CCN(C(=O)c3cc4ccccc4[nH]3)CC2)ccn1 +487427,Cc1cc(OCC2CCN(C(=O)c3cc4ccccc4[nH]3)CC2)ccn1,348.17175,[M-H]-,20.0,val,Cc1cc(OCC2CCN(C(=O)c3cc4ccccc4[nH]3)CC2)ccn1 +487428,Cc1cc(OCC2CCN(C(=O)c3cc4ccccc4[nH]3)CC2)ccn1,348.17175,[M-H]-,45.0,val,Cc1cc(OCC2CCN(C(=O)c3cc4ccccc4[nH]3)CC2)ccn1 +487429,Cc1cc(OCC2CCN(C(=O)c3cc4ccccc4[nH]3)CC2)ccn1,348.17175,[M-H]-,60.0,val,Cc1cc(OCC2CCN(C(=O)c3cc4ccccc4[nH]3)CC2)ccn1 +487430,Cc1cc(OCC2CCN(C(=O)c3cc4ccccc4[nH]3)CC2)ccn1,348.17175,[M-H]-,20.0,val,Cc1cc(OCC2CCN(C(=O)c3cc4ccccc4[nH]3)CC2)ccn1 +487431,Cc1cc(OCC2CCN(C(=O)c3cc4ccccc4[nH]3)CC2)ccn1,348.17175,[M-H]-,60.0,val,Cc1cc(OCC2CCN(C(=O)c3cc4ccccc4[nH]3)CC2)ccn1 +487432,Cc1cc(OCC2CCN(C(=O)c3cc4ccccc4[nH]3)CC2)ccn1,348.17175,[M-H]-,45.0,val,Cc1cc(OCC2CCN(C(=O)c3cc4ccccc4[nH]3)CC2)ccn1 +487433,Cc1cc(OCC2CCN(C(=O)c3cc4ccccc4[nH]3)CC2)ccn1,348.17175,[M-H]-,20.0,val,Cc1cc(OCC2CCN(C(=O)c3cc4ccccc4[nH]3)CC2)ccn1 +487434,Cc1cc(OCC2CCN(C(=O)c3cc4ccccc4[nH]3)CC2)ccn1,384.14843,[M+Cl]-,20.0,val,Cc1cc(OCC2CCN(C(=O)c3cc4ccccc4[nH]3)CC2)ccn1 +487435,Cc1cc(OCC2CCN(C(=O)c3cc4ccccc4[nH]3)CC2)ccn1,394.17723,[M+FA]-,20.0,val,Cc1cc(OCC2CCN(C(=O)c3cc4ccccc4[nH]3)CC2)ccn1 +487436,Cc1cc(OCC2CCN(C(=O)c3cc4ccccc4[nH]3)CC2)ccn1,394.17723,[M+FA]-,20.0,val,Cc1cc(OCC2CCN(C(=O)c3cc4ccccc4[nH]3)CC2)ccn1 +487437,Cc1cc(OCC2CCN(C(=O)c3cc4ccccc4[nH]3)CC2)ccn1,394.17723,[M+FA]-,60.0,val,Cc1cc(OCC2CCN(C(=O)c3cc4ccccc4[nH]3)CC2)ccn1 +487438,Cc1cc(OCC2CCN(C(=O)c3cc4ccccc4[nH]3)CC2)ccn1,394.17723,[M+FA]-,15.0,val,Cc1cc(OCC2CCN(C(=O)c3cc4ccccc4[nH]3)CC2)ccn1 +487439,Cc1cc(OCC2CCN(C(=O)c3cc4ccccc4[nH]3)CC2)ccn1,394.17723,[M+FA]-,20.0,val,Cc1cc(OCC2CCN(C(=O)c3cc4ccccc4[nH]3)CC2)ccn1 +487440,CCn1cc(-c2ccc(OC)cc2)cc1C(=O)NC(C)c1cccnc1,394.17723,[M+FA]-,20.0,val,CCn1cc(-c2ccc(OC)cc2)cc1C(=O)NC(C)c1cccnc1 +487441,CCn1cc(-c2ccc(OC)cc2)cc1C(=O)NC(C)c1cccnc1,394.17723,[M+FA]-,20.0,val,CCn1cc(-c2ccc(OC)cc2)cc1C(=O)NC(C)c1cccnc1 +487442,CCn1cc(-c2ccc(OC)cc2)cc1C(=O)NC(C)c1cccnc1,394.17723,[M+FA]-,60.0,val,CCn1cc(-c2ccc(OC)cc2)cc1C(=O)NC(C)c1cccnc1 +487443,CCn1cc(-c2ccc(OC)cc2)cc1C(=O)NC(C)c1cccnc1,394.17723,[M+FA]-,15.0,val,CCn1cc(-c2ccc(OC)cc2)cc1C(=O)NC(C)c1cccnc1 +487444,CCn1cc(-c2ccc(OC)cc2)cc1C(=O)NC(C)c1cccnc1,394.17723,[M+FA]-,20.0,val,CCn1cc(-c2ccc(OC)cc2)cc1C(=O)NC(C)c1cccnc1 +487445,CCCCc1ccc(NC(=O)Cc2nn(C)c(=O)c3ccccc23)cc1,348.17175,[M-H]-,20.0,val,CCCCc1ccc(NC(=O)Cc2nn(C)c(=O)c3ccccc23)cc1 +487446,CCCCc1ccc(NC(=O)Cc2nn(C)c(=O)c3ccccc23)cc1,348.17175,[M-H]-,20.0,val,CCCCc1ccc(NC(=O)Cc2nn(C)c(=O)c3ccccc23)cc1 +487447,CCCCc1ccc(NC(=O)Cc2nn(C)c(=O)c3ccccc23)cc1,348.17175,[M-H]-,60.0,val,CCCCc1ccc(NC(=O)Cc2nn(C)c(=O)c3ccccc23)cc1 +487448,CCCCc1ccc(NC(=O)Cc2nn(C)c(=O)c3ccccc23)cc1,348.17175,[M-H]-,30.0,val,CCCCc1ccc(NC(=O)Cc2nn(C)c(=O)c3ccccc23)cc1 +487449,CCCCc1ccc(NC(=O)Cc2nn(C)c(=O)c3ccccc23)cc1,348.17175,[M-H]-,20.0,val,CCCCc1ccc(NC(=O)Cc2nn(C)c(=O)c3ccccc23)cc1 +487450,CCCCc1ccc(NC(=O)Cc2nn(C)c(=O)c3ccccc23)cc1,394.17723,[M+FA]-,15.0,val,CCCCc1ccc(NC(=O)Cc2nn(C)c(=O)c3ccccc23)cc1 +487451,CCCCc1ccc(NC(=O)Cc2nn(C)c(=O)c3ccccc23)cc1,394.17723,[M+FA]-,15.0,val,CCCCc1ccc(NC(=O)Cc2nn(C)c(=O)c3ccccc23)cc1 +487452,CCCCc1ccc(NC(=O)Cc2nn(C)c(=O)c3ccccc23)cc1,394.17723,[M+FA]-,60.0,val,CCCCc1ccc(NC(=O)Cc2nn(C)c(=O)c3ccccc23)cc1 +487453,CCCCc1ccc(NC(=O)Cc2nn(C)c(=O)c3ccccc23)cc1,394.17723,[M+FA]-,20.0,val,CCCCc1ccc(NC(=O)Cc2nn(C)c(=O)c3ccccc23)cc1 +487454,CCCCc1ccc(NC(=O)Cc2nn(C)c(=O)c3ccccc23)cc1,394.17723,[M+FA]-,15.0,val,CCCCc1ccc(NC(=O)Cc2nn(C)c(=O)c3ccccc23)cc1 +487455,Cc1ccc(N2CC(NC(=O)N3CCCc4ccccc43)CC2=O)cc1,350.1863,[M+H]+,20.0,val,Cc1ccc(N2CC(NC(=O)N3CCCc4ccccc43)CC2=O)cc1 +487456,Cc1ccc(N2CC(NC(=O)N3CCCc4ccccc43)CC2=O)cc1,350.1863,[M+H]+,20.0,val,Cc1ccc(N2CC(NC(=O)N3CCCc4ccccc43)CC2=O)cc1 +487457,Cc1ccc(N2CC(NC(=O)N3CCCc4ccccc43)CC2=O)cc1,350.1863,[M+H]+,60.0,val,Cc1ccc(N2CC(NC(=O)N3CCCc4ccccc43)CC2=O)cc1 +487458,Cc1ccc(N2CC(NC(=O)N3CCCc4ccccc43)CC2=O)cc1,350.1863,[M+H]+,30.0,val,Cc1ccc(N2CC(NC(=O)N3CCCc4ccccc43)CC2=O)cc1 +487459,Cc1ccc(N2CC(NC(=O)N3CCCc4ccccc43)CC2=O)cc1,350.1863,[M+H]+,20.0,val,Cc1ccc(N2CC(NC(=O)N3CCCc4ccccc43)CC2=O)cc1 +487460,Cc1ccc(N2CC(NC(=O)N3CCCc4ccccc43)CC2=O)cc1,350.1863,[M+H]+,30.0,val,Cc1ccc(N2CC(NC(=O)N3CCCc4ccccc43)CC2=O)cc1 +487461,Cc1ccc(N2CC(NC(=O)N3CCCc4ccccc43)CC2=O)cc1,350.1863,[M+H]+,60.0,val,Cc1ccc(N2CC(NC(=O)N3CCCc4ccccc43)CC2=O)cc1 +487462,Cc1ccc(N2CC(NC(=O)N3CCCc4ccccc43)CC2=O)cc1,350.1863,[M+H]+,20.0,val,Cc1ccc(N2CC(NC(=O)N3CCCc4ccccc43)CC2=O)cc1 +487463,CCOc1ccc(-n2ccnc(NCCCc3ccccc3)c2=O)cc1,350.1863,[M+H]+,20.0,val,CCOc1ccc(-n2ccnc(NCCCc3ccccc3)c2=O)cc1 +487464,CCOc1ccc(-n2ccnc(NCCCc3ccccc3)c2=O)cc1,350.1863,[M+H]+,20.0,val,CCOc1ccc(-n2ccnc(NCCCc3ccccc3)c2=O)cc1 +487465,CCOc1ccc(-n2ccnc(NCCCc3ccccc3)c2=O)cc1,350.1863,[M+H]+,45.0,val,CCOc1ccc(-n2ccnc(NCCCc3ccccc3)c2=O)cc1 +487466,CCOc1ccc(-n2ccnc(NCCCc3ccccc3)c2=O)cc1,350.1863,[M+H]+,60.0,val,CCOc1ccc(-n2ccnc(NCCCc3ccccc3)c2=O)cc1 +487467,CCOc1ccc(-n2ccnc(NCCCc3ccccc3)c2=O)cc1,350.1863,[M+H]+,20.0,val,CCOc1ccc(-n2ccnc(NCCCc3ccccc3)c2=O)cc1 +487468,CCOc1ccc(-n2ccnc(NCCCc3ccccc3)c2=O)cc1,350.1863,[M+H]+,60.0,val,CCOc1ccc(-n2ccnc(NCCCc3ccccc3)c2=O)cc1 +487469,CCOc1ccc(-n2ccnc(NCCCc3ccccc3)c2=O)cc1,350.1863,[M+H]+,45.0,val,CCOc1ccc(-n2ccnc(NCCCc3ccccc3)c2=O)cc1 +487470,CCOc1ccc(-n2ccnc(NCCCc3ccccc3)c2=O)cc1,350.1863,[M+H]+,20.0,val,CCOc1ccc(-n2ccnc(NCCCc3ccccc3)c2=O)cc1 +487471,Cc1nc2ccccc2c(=O)n1-c1cccc(NC(=O)CC(C)(C)C)c1,350.1863,[M+H]+,20.0,val,Cc1nc2ccccc2c(=O)n1-c1cccc(NC(=O)CC(C)(C)C)c1 +487472,Cc1nc2ccccc2c(=O)n1-c1cccc(NC(=O)CC(C)(C)C)c1,350.1863,[M+H]+,20.0,val,Cc1nc2ccccc2c(=O)n1-c1cccc(NC(=O)CC(C)(C)C)c1 +487473,Cc1nc2ccccc2c(=O)n1-c1cccc(NC(=O)CC(C)(C)C)c1,350.1863,[M+H]+,60.0,val,Cc1nc2ccccc2c(=O)n1-c1cccc(NC(=O)CC(C)(C)C)c1 +487474,Cc1nc2ccccc2c(=O)n1-c1cccc(NC(=O)CC(C)(C)C)c1,350.1863,[M+H]+,20.0,val,Cc1nc2ccccc2c(=O)n1-c1cccc(NC(=O)CC(C)(C)C)c1 +487475,Cc1nc2ccccc2c(=O)n1-c1cccc(NC(=O)CC(C)(C)C)c1,350.1863,[M+H]+,60.0,val,Cc1nc2ccccc2c(=O)n1-c1cccc(NC(=O)CC(C)(C)C)c1 +487476,CC(C)CCC(=O)Nc1ccccc1-c1nc(Cc2ccccc2)no1,350.1863,[M+H]+,15.0,val,CC(C)CCC(=O)Nc1ccccc1-c1nc(Cc2ccccc2)no1 +487477,CC(C)CCC(=O)Nc1ccccc1-c1nc(Cc2ccccc2)no1,350.1863,[M+H]+,15.0,val,CC(C)CCC(=O)Nc1ccccc1-c1nc(Cc2ccccc2)no1 +487478,CC(C)CCC(=O)Nc1ccccc1-c1nc(Cc2ccccc2)no1,350.1863,[M+H]+,20.0,val,CC(C)CCC(=O)Nc1ccccc1-c1nc(Cc2ccccc2)no1 +487479,CC(C)CCC(=O)Nc1ccccc1-c1nc(Cc2ccccc2)no1,350.1863,[M+H]+,60.0,val,CC(C)CCC(=O)Nc1ccccc1-c1nc(Cc2ccccc2)no1 +487480,CC(C)CCC(=O)Nc1ccccc1-c1nc(Cc2ccccc2)no1,350.1863,[M+H]+,15.0,val,CC(C)CCC(=O)Nc1ccccc1-c1nc(Cc2ccccc2)no1 +487481,CC(Oc1ccccc1)C(=O)NCCc1ccc(-c2cnn(C)c2)cc1,350.1863,[M+H]+,20.0,val,CC(Oc1ccccc1)C(=O)NCCc1ccc(-c2cnn(C)c2)cc1 +487482,CC(Oc1ccccc1)C(=O)NCCc1ccc(-c2cnn(C)c2)cc1,350.1863,[M+H]+,20.0,val,CC(Oc1ccccc1)C(=O)NCCc1ccc(-c2cnn(C)c2)cc1 +487483,CC(Oc1ccccc1)C(=O)NCCc1ccc(-c2cnn(C)c2)cc1,350.1863,[M+H]+,45.0,val,CC(Oc1ccccc1)C(=O)NCCc1ccc(-c2cnn(C)c2)cc1 +487484,CC(Oc1ccccc1)C(=O)NCCc1ccc(-c2cnn(C)c2)cc1,350.1863,[M+H]+,60.0,val,CC(Oc1ccccc1)C(=O)NCCc1ccc(-c2cnn(C)c2)cc1 +487485,CC(Oc1ccccc1)C(=O)NCCc1ccc(-c2cnn(C)c2)cc1,350.1863,[M+H]+,20.0,val,CC(Oc1ccccc1)C(=O)NCCc1ccc(-c2cnn(C)c2)cc1 +487486,Cc1cc(C)c2c(CN3CCN(c4ccccn4)CC3)cc(=O)oc2c1,350.1863,[M+H]+,20.0,val,Cc1cc(C)c2c(CN3CCN(c4ccccn4)CC3)cc(=O)oc2c1 +487487,Cc1cc(C)c2c(CN3CCN(c4ccccn4)CC3)cc(=O)oc2c1,350.1863,[M+H]+,20.0,val,Cc1cc(C)c2c(CN3CCN(c4ccccn4)CC3)cc(=O)oc2c1 +487488,Cc1cc(C)c2c(CN3CCN(c4ccccn4)CC3)cc(=O)oc2c1,350.1863,[M+H]+,60.0,val,Cc1cc(C)c2c(CN3CCN(c4ccccn4)CC3)cc(=O)oc2c1 +487489,Cc1cc(C)c2c(CN3CCN(c4ccccn4)CC3)cc(=O)oc2c1,350.1863,[M+H]+,30.0,val,Cc1cc(C)c2c(CN3CCN(c4ccccn4)CC3)cc(=O)oc2c1 +487490,Cc1cc(C)c2c(CN3CCN(c4ccccn4)CC3)cc(=O)oc2c1,350.1863,[M+H]+,20.0,val,Cc1cc(C)c2c(CN3CCN(c4ccccn4)CC3)cc(=O)oc2c1 +487491,CCOC(=O)c1nc(N(Cc2ccccc2)C(C)C)c2ccccc2n1,350.1863,[M+H]+,20.0,val,CCOC(=O)c1nc(N(Cc2ccccc2)C(C)C)c2ccccc2n1 +487492,CCOC(=O)c1nc(N(Cc2ccccc2)C(C)C)c2ccccc2n1,350.1863,[M+H]+,20.0,val,CCOC(=O)c1nc(N(Cc2ccccc2)C(C)C)c2ccccc2n1 +487493,CCOC(=O)c1nc(N(Cc2ccccc2)C(C)C)c2ccccc2n1,350.1863,[M+H]+,45.0,val,CCOC(=O)c1nc(N(Cc2ccccc2)C(C)C)c2ccccc2n1 +487494,CCOC(=O)c1nc(N(Cc2ccccc2)C(C)C)c2ccccc2n1,350.1863,[M+H]+,60.0,val,CCOC(=O)c1nc(N(Cc2ccccc2)C(C)C)c2ccccc2n1 +487495,CCOC(=O)c1nc(N(Cc2ccccc2)C(C)C)c2ccccc2n1,350.1863,[M+H]+,20.0,val,CCOC(=O)c1nc(N(Cc2ccccc2)C(C)C)c2ccccc2n1 +487496,CCOC(=O)c1nc(N(Cc2ccccc2)C(C)C)c2ccccc2n1,350.1863,[M+H]+,60.0,val,CCOC(=O)c1nc(N(Cc2ccccc2)C(C)C)c2ccccc2n1 +487497,CCOC(=O)c1nc(N(Cc2ccccc2)C(C)C)c2ccccc2n1,350.1863,[M+H]+,45.0,val,CCOC(=O)c1nc(N(Cc2ccccc2)C(C)C)c2ccccc2n1 +487498,CCOC(=O)c1nc(N(Cc2ccccc2)C(C)C)c2ccccc2n1,350.1863,[M+H]+,20.0,val,CCOC(=O)c1nc(N(Cc2ccccc2)C(C)C)c2ccccc2n1 +487499,CCCCc1ccc(NC(=O)Cc2nn(C)c(=O)c3ccccc23)cc1,350.1863,[M+H]+,20.0,val,CCCCc1ccc(NC(=O)Cc2nn(C)c(=O)c3ccccc23)cc1 +487500,CCCCc1ccc(NC(=O)Cc2nn(C)c(=O)c3ccccc23)cc1,350.1863,[M+H]+,20.0,val,CCCCc1ccc(NC(=O)Cc2nn(C)c(=O)c3ccccc23)cc1 +487501,CCCCc1ccc(NC(=O)Cc2nn(C)c(=O)c3ccccc23)cc1,350.1863,[M+H]+,30.0,val,CCCCc1ccc(NC(=O)Cc2nn(C)c(=O)c3ccccc23)cc1 +487502,CCCCc1ccc(NC(=O)Cc2nn(C)c(=O)c3ccccc23)cc1,350.1863,[M+H]+,60.0,val,CCCCc1ccc(NC(=O)Cc2nn(C)c(=O)c3ccccc23)cc1 +487503,CCCCc1ccc(NC(=O)Cc2nn(C)c(=O)c3ccccc23)cc1,350.1863,[M+H]+,15.0,val,CCCCc1ccc(NC(=O)Cc2nn(C)c(=O)c3ccccc23)cc1 +487504,CCCCc1ccc(NC(=O)Cc2nn(C)c(=O)c3ccccc23)cc1,350.1863,[M+H]+,20.0,val,CCCCc1ccc(NC(=O)Cc2nn(C)c(=O)c3ccccc23)cc1 +487505,CCCCc1ccc(NC(=O)Cc2nn(C)c(=O)c3ccccc23)cc1,350.1863,[M+H]+,60.0,val,CCCCc1ccc(NC(=O)Cc2nn(C)c(=O)c3ccccc23)cc1 +487506,CCCCc1ccc(NC(=O)Cc2nn(C)c(=O)c3ccccc23)cc1,350.1863,[M+H]+,20.0,val,CCCCc1ccc(NC(=O)Cc2nn(C)c(=O)c3ccccc23)cc1 +487507,CCn1cc(-c2ccc(OC)cc2)cc1C(=O)NC(C)c1cccnc1,350.1863,[M+H]+,20.0,val,CCn1cc(-c2ccc(OC)cc2)cc1C(=O)NC(C)c1cccnc1 +487508,CCn1cc(-c2ccc(OC)cc2)cc1C(=O)NC(C)c1cccnc1,350.1863,[M+H]+,20.0,val,CCn1cc(-c2ccc(OC)cc2)cc1C(=O)NC(C)c1cccnc1 +487509,CCn1cc(-c2ccc(OC)cc2)cc1C(=O)NC(C)c1cccnc1,350.1863,[M+H]+,60.0,val,CCn1cc(-c2ccc(OC)cc2)cc1C(=O)NC(C)c1cccnc1 +487510,CCn1cc(-c2ccc(OC)cc2)cc1C(=O)NC(C)c1cccnc1,350.1863,[M+H]+,30.0,val,CCn1cc(-c2ccc(OC)cc2)cc1C(=O)NC(C)c1cccnc1 +487511,CCn1cc(-c2ccc(OC)cc2)cc1C(=O)NC(C)c1cccnc1,350.1863,[M+H]+,20.0,val,CCn1cc(-c2ccc(OC)cc2)cc1C(=O)NC(C)c1cccnc1 +487512,CCn1cc(-c2ccc(OC)cc2)cc1C(=O)NC(C)c1cccnc1,350.1863,[M+H]+,30.0,val,CCn1cc(-c2ccc(OC)cc2)cc1C(=O)NC(C)c1cccnc1 +487513,CCn1cc(-c2ccc(OC)cc2)cc1C(=O)NC(C)c1cccnc1,350.1863,[M+H]+,60.0,val,CCn1cc(-c2ccc(OC)cc2)cc1C(=O)NC(C)c1cccnc1 +487514,CCn1cc(-c2ccc(OC)cc2)cc1C(=O)NC(C)c1cccnc1,350.1863,[M+H]+,20.0,val,CCn1cc(-c2ccc(OC)cc2)cc1C(=O)NC(C)c1cccnc1 +487515,Cc1c(NC(=O)C(C)(C)c2ccccc2)c(=O)n(-c2ccccc2)n1C,350.1863,[M+H]+,20.0,val,Cc1c(NC(=O)C(C)(C)c2ccccc2)c(=O)n(-c2ccccc2)n1C +487516,Cc1c(NC(=O)C(C)(C)c2ccccc2)c(=O)n(-c2ccccc2)n1C,350.1863,[M+H]+,20.0,val,Cc1c(NC(=O)C(C)(C)c2ccccc2)c(=O)n(-c2ccccc2)n1C +487517,Cc1c(NC(=O)C(C)(C)c2ccccc2)c(=O)n(-c2ccccc2)n1C,350.1863,[M+H]+,30.0,val,Cc1c(NC(=O)C(C)(C)c2ccccc2)c(=O)n(-c2ccccc2)n1C +487518,Cc1c(NC(=O)C(C)(C)c2ccccc2)c(=O)n(-c2ccccc2)n1C,350.1863,[M+H]+,60.0,val,Cc1c(NC(=O)C(C)(C)c2ccccc2)c(=O)n(-c2ccccc2)n1C +487519,Cc1c(NC(=O)C(C)(C)c2ccccc2)c(=O)n(-c2ccccc2)n1C,350.1863,[M+H]+,20.0,val,Cc1c(NC(=O)C(C)(C)c2ccccc2)c(=O)n(-c2ccccc2)n1C +487520,Cc1c(NC(=O)C(C)(C)c2ccccc2)c(=O)n(-c2ccccc2)n1C,350.1863,[M+H]+,45.0,val,Cc1c(NC(=O)C(C)(C)c2ccccc2)c(=O)n(-c2ccccc2)n1C +487521,Cc1c(NC(=O)C(C)(C)c2ccccc2)c(=O)n(-c2ccccc2)n1C,350.1863,[M+H]+,60.0,val,Cc1c(NC(=O)C(C)(C)c2ccccc2)c(=O)n(-c2ccccc2)n1C +487522,Cc1c(NC(=O)C(C)(C)c2ccccc2)c(=O)n(-c2ccccc2)n1C,350.1863,[M+H]+,20.0,val,Cc1c(NC(=O)C(C)(C)c2ccccc2)c(=O)n(-c2ccccc2)n1C +487523,Cc1cc(OCC2CCN(C(=O)c3cc4ccccc4[nH]3)CC2)ccn1,350.1863,[M+H]+,20.0,val,Cc1cc(OCC2CCN(C(=O)c3cc4ccccc4[nH]3)CC2)ccn1 +487524,Cc1cc(OCC2CCN(C(=O)c3cc4ccccc4[nH]3)CC2)ccn1,350.1863,[M+H]+,20.0,val,Cc1cc(OCC2CCN(C(=O)c3cc4ccccc4[nH]3)CC2)ccn1 +487525,Cc1cc(OCC2CCN(C(=O)c3cc4ccccc4[nH]3)CC2)ccn1,350.1863,[M+H]+,15.0,val,Cc1cc(OCC2CCN(C(=O)c3cc4ccccc4[nH]3)CC2)ccn1 +487526,Cc1cc(OCC2CCN(C(=O)c3cc4ccccc4[nH]3)CC2)ccn1,350.1863,[M+H]+,60.0,val,Cc1cc(OCC2CCN(C(=O)c3cc4ccccc4[nH]3)CC2)ccn1 +487527,Cc1cc(OCC2CCN(C(=O)c3cc4ccccc4[nH]3)CC2)ccn1,350.1863,[M+H]+,30.0,val,Cc1cc(OCC2CCN(C(=O)c3cc4ccccc4[nH]3)CC2)ccn1 +487528,Cc1cc(OCC2CCN(C(=O)c3cc4ccccc4[nH]3)CC2)ccn1,350.1863,[M+H]+,20.0,val,Cc1cc(OCC2CCN(C(=O)c3cc4ccccc4[nH]3)CC2)ccn1 +487529,Cc1cc(OCC2CCN(C(=O)c3cc4ccccc4[nH]3)CC2)ccn1,350.1863,[M+H]+,20.0,val,Cc1cc(OCC2CCN(C(=O)c3cc4ccccc4[nH]3)CC2)ccn1 +487530,Cc1cc(OCC2CCN(C(=O)c3cc4ccccc4[nH]3)CC2)ccn1,350.1863,[M+H]+,60.0,val,Cc1cc(OCC2CCN(C(=O)c3cc4ccccc4[nH]3)CC2)ccn1 +487531,COC(=O)c1ccc(CN2N=C(C(=O)N3CCC(C)CC3)S(=O)(=O)c3ccccc32)o1,446.13803,[M+H]+,20.0,val,COC(=O)c1ccc(CN2N=C(C(=O)N3CCC(C)CC3)S(=O)(=O)c3ccccc32)o1 +487532,COC(=O)c1ccc(CN2N=C(C(=O)N3CCC(C)CC3)S(=O)(=O)c3ccccc32)o1,446.13803,[M+H]+,20.0,val,COC(=O)c1ccc(CN2N=C(C(=O)N3CCC(C)CC3)S(=O)(=O)c3ccccc32)o1 +487533,COC(=O)c1ccc(CN2N=C(C(=O)N3CCC(C)CC3)S(=O)(=O)c3ccccc32)o1,446.13803,[M+H]+,60.0,val,COC(=O)c1ccc(CN2N=C(C(=O)N3CCC(C)CC3)S(=O)(=O)c3ccccc32)o1 +487534,COC(=O)c1ccc(CN2N=C(C(=O)N3CCC(C)CC3)S(=O)(=O)c3ccccc32)o1,446.13803,[M+H]+,30.0,val,COC(=O)c1ccc(CN2N=C(C(=O)N3CCC(C)CC3)S(=O)(=O)c3ccccc32)o1 +487535,COC(=O)c1ccc(CN2N=C(C(=O)N3CCC(C)CC3)S(=O)(=O)c3ccccc32)o1,446.13803,[M+H]+,20.0,val,COC(=O)c1ccc(CN2N=C(C(=O)N3CCC(C)CC3)S(=O)(=O)c3ccccc32)o1 +487536,COC(=O)c1ccc(CN2N=C(C(=O)N3CCC(C)CC3)S(=O)(=O)c3ccccc32)o1,446.13803,[M+H]+,60.0,val,COC(=O)c1ccc(CN2N=C(C(=O)N3CCC(C)CC3)S(=O)(=O)c3ccccc32)o1 +487537,COC(=O)c1ccc(CN2N=C(C(=O)N3CCC(C)CC3)S(=O)(=O)c3ccccc32)o1,446.13803,[M+H]+,30.0,val,COC(=O)c1ccc(CN2N=C(C(=O)N3CCC(C)CC3)S(=O)(=O)c3ccccc32)o1 +487538,COC(=O)c1ccc(CN2N=C(C(=O)N3CCC(C)CC3)S(=O)(=O)c3ccccc32)o1,446.13803,[M+H]+,20.0,val,COC(=O)c1ccc(CN2N=C(C(=O)N3CCC(C)CC3)S(=O)(=O)c3ccccc32)o1 +487539,COC(=O)c1ccc(CN2N=C(C(=O)N3CCC(C)CC3)S(=O)(=O)c3ccccc32)o1,468.11997,[M+Na]+,20.0,val,COC(=O)c1ccc(CN2N=C(C(=O)N3CCC(C)CC3)S(=O)(=O)c3ccccc32)o1 +487540,COC(=O)c1ccc(CN2N=C(C(=O)N3CCC(C)CC3)S(=O)(=O)c3ccccc32)o1,468.11997,[M+Na]+,20.0,val,COC(=O)c1ccc(CN2N=C(C(=O)N3CCC(C)CC3)S(=O)(=O)c3ccccc32)o1 +487541,COC(=O)c1ccc(CN2N=C(C(=O)N3CCC(C)CC3)S(=O)(=O)c3ccccc32)o1,468.11997,[M+Na]+,60.0,val,COC(=O)c1ccc(CN2N=C(C(=O)N3CCC(C)CC3)S(=O)(=O)c3ccccc32)o1 +487542,COC(=O)c1ccc(CN2N=C(C(=O)N3CCC(C)CC3)S(=O)(=O)c3ccccc32)o1,468.11997,[M+Na]+,20.0,val,COC(=O)c1ccc(CN2N=C(C(=O)N3CCC(C)CC3)S(=O)(=O)c3ccccc32)o1 +487543,COC(=O)c1ccc(CN2N=C(C(=O)N3CCC(C)CC3)S(=O)(=O)c3ccccc32)o1,468.11997,[M+Na]+,45.0,val,COC(=O)c1ccc(CN2N=C(C(=O)N3CCC(C)CC3)S(=O)(=O)c3ccccc32)o1 +487544,CCOc1c(S(=O)(=O)NCCc2c[nH]c3ccccc23)cc(N2C(=O)CCS2(=O)=O)cc1,522.10103,[M+FA]-,20.0,val,CCOc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)NCCc1c[nH]c2ccccc12 +487545,CCOc1c(S(=O)(=O)NCCc2c[nH]c3ccccc23)cc(N2C(=O)CCS2(=O)=O)cc1,522.10103,[M+FA]-,20.0,val,CCOc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)NCCc1c[nH]c2ccccc12 +487546,CCOc1c(S(=O)(=O)NCCc2c[nH]c3ccccc23)cc(N2C(=O)CCS2(=O)=O)cc1,522.10103,[M+FA]-,60.0,val,CCOc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)NCCc1c[nH]c2ccccc12 +487547,CCOc1c(S(=O)(=O)NCCc2c[nH]c3ccccc23)cc(N2C(=O)CCS2(=O)=O)cc1,522.10103,[M+FA]-,15.0,val,CCOc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)NCCc1c[nH]c2ccccc12 +487548,CCOc1c(S(=O)(=O)NCCc2c[nH]c3ccccc23)cc(N2C(=O)CCS2(=O)=O)cc1,522.10103,[M+FA]-,20.0,val,CCOc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)NCCc1c[nH]c2ccccc12 +487549,COc1c(S(=O)(=O)NCCc2c[nH]c3ccccc23)cc(N2C(=O)C(C)CS2(=O)=O)cc1,522.10103,[M+FA]-,20.0,val,COc1ccc(N2C(=O)C(C)CS2(=O)=O)cc1S(=O)(=O)NCCc1c[nH]c2ccccc12 +487550,COc1c(S(=O)(=O)NCCc2c[nH]c3ccccc23)cc(N2C(=O)C(C)CS2(=O)=O)cc1,522.10103,[M+FA]-,20.0,val,COc1ccc(N2C(=O)C(C)CS2(=O)=O)cc1S(=O)(=O)NCCc1c[nH]c2ccccc12 +487551,COc1c(S(=O)(=O)NCCc2c[nH]c3ccccc23)cc(N2C(=O)C(C)CS2(=O)=O)cc1,522.10103,[M+FA]-,60.0,val,COc1ccc(N2C(=O)C(C)CS2(=O)=O)cc1S(=O)(=O)NCCc1c[nH]c2ccccc12 +487552,COc1c(S(=O)(=O)NCCc2c[nH]c3ccccc23)cc(N2C(=O)C(C)CS2(=O)=O)cc1,522.10103,[M+FA]-,15.0,val,COc1ccc(N2C(=O)C(C)CS2(=O)=O)cc1S(=O)(=O)NCCc1c[nH]c2ccccc12 +487553,COc1c(S(=O)(=O)NCCc2c[nH]c3ccccc23)cc(N2C(=O)C(C)CS2(=O)=O)cc1,522.10103,[M+FA]-,20.0,val,COc1ccc(N2C(=O)C(C)CS2(=O)=O)cc1S(=O)(=O)NCCc1c[nH]c2ccccc12 +487554,COc1c(S(=O)(=O)NCCc2c[nH]c3ccccc23)cc(N2C(=O)C(C)CS2(=O)=O)cc1,478.1101,[M+H]+,20.0,val,COc1ccc(N2C(=O)C(C)CS2(=O)=O)cc1S(=O)(=O)NCCc1c[nH]c2ccccc12 +487555,COc1c(S(=O)(=O)NCCc2c[nH]c3ccccc23)cc(N2C(=O)C(C)CS2(=O)=O)cc1,478.1101,[M+H]+,20.0,val,COc1ccc(N2C(=O)C(C)CS2(=O)=O)cc1S(=O)(=O)NCCc1c[nH]c2ccccc12 +487556,COc1c(S(=O)(=O)NCCc2c[nH]c3ccccc23)cc(N2C(=O)C(C)CS2(=O)=O)cc1,478.1101,[M+H]+,60.0,val,COc1ccc(N2C(=O)C(C)CS2(=O)=O)cc1S(=O)(=O)NCCc1c[nH]c2ccccc12 +487557,COc1c(S(=O)(=O)NCCc2c[nH]c3ccccc23)cc(N2C(=O)C(C)CS2(=O)=O)cc1,478.1101,[M+H]+,15.0,val,COc1ccc(N2C(=O)C(C)CS2(=O)=O)cc1S(=O)(=O)NCCc1c[nH]c2ccccc12 +487558,COc1c(S(=O)(=O)NCCc2c[nH]c3ccccc23)cc(N2C(=O)C(C)CS2(=O)=O)cc1,478.1101,[M+H]+,20.0,val,COc1ccc(N2C(=O)C(C)CS2(=O)=O)cc1S(=O)(=O)NCCc1c[nH]c2ccccc12 +487559,CCOc1c(S(=O)(=O)NCCc2c[nH]c3ccccc23)cc(N2C(=O)CCS2(=O)=O)cc1,478.1101,[M+H]+,20.0,val,CCOc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)NCCc1c[nH]c2ccccc12 +487560,CCOc1c(S(=O)(=O)NCCc2c[nH]c3ccccc23)cc(N2C(=O)CCS2(=O)=O)cc1,478.1101,[M+H]+,20.0,val,CCOc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)NCCc1c[nH]c2ccccc12 +487561,CCOc1c(S(=O)(=O)NCCc2c[nH]c3ccccc23)cc(N2C(=O)CCS2(=O)=O)cc1,478.1101,[M+H]+,60.0,val,CCOc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)NCCc1c[nH]c2ccccc12 +487562,CCOc1c(S(=O)(=O)NCCc2c[nH]c3ccccc23)cc(N2C(=O)CCS2(=O)=O)cc1,478.1101,[M+H]+,15.0,val,CCOc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)NCCc1c[nH]c2ccccc12 +487563,CCOc1c(S(=O)(=O)NCCc2c[nH]c3ccccc23)cc(N2C(=O)CCS2(=O)=O)cc1,478.1101,[M+H]+,20.0,val,CCOc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)NCCc1c[nH]c2ccccc12 +487564,Cc1c(C(=O)N2CCOCC2)cccc1NC(=O)c1cc2c(nc1)n(C)nc2C,392.17281,[M-H]-,20.0,val,Cc1c(NC(=O)c2cnc3c(c2)c(C)nn3C)cccc1C(=O)N1CCOCC1 +487565,Cc1c(C(=O)N2CCOCC2)cccc1NC(=O)c1cc2c(nc1)n(C)nc2C,392.17281,[M-H]-,20.0,val,Cc1c(NC(=O)c2cnc3c(c2)c(C)nn3C)cccc1C(=O)N1CCOCC1 +487566,Cc1c(C(=O)N2CCOCC2)cccc1NC(=O)c1cc2c(nc1)n(C)nc2C,392.17281,[M-H]-,60.0,val,Cc1c(NC(=O)c2cnc3c(c2)c(C)nn3C)cccc1C(=O)N1CCOCC1 +487567,Cc1c(C(=O)N2CCOCC2)cccc1NC(=O)c1cc2c(nc1)n(C)nc2C,392.17281,[M-H]-,20.0,val,Cc1c(NC(=O)c2cnc3c(c2)c(C)nn3C)cccc1C(=O)N1CCOCC1 +487568,Cc1c(C(=O)N2CCOCC2)cccc1NC(=O)c1cc2c(nc1)n(C)nc2C,392.17281,[M-H]-,45.0,val,Cc1c(NC(=O)c2cnc3c(c2)c(C)nn3C)cccc1C(=O)N1CCOCC1 +487569,Cc1c(C(=O)N2CCOCC2)cccc1NC(=O)c1cc2c(nc1)n(C)nc2C,392.17281,[M-H]-,60.0,val,Cc1c(NC(=O)c2cnc3c(c2)c(C)nn3C)cccc1C(=O)N1CCOCC1 +487570,Cc1c(C(=O)N2CCOCC2)cccc1NC(=O)c1cc2c(nc1)n(C)nc2C,392.17281,[M-H]-,20.0,val,Cc1c(NC(=O)c2cnc3c(c2)c(C)nn3C)cccc1C(=O)N1CCOCC1 +487571,Cc1c(C(=O)N2CCOCC2)cccc1NC(=O)c1cc2c(nc1)n(C)nc2C,392.17281,[M-H]-,45.0,val,Cc1c(NC(=O)c2cnc3c(c2)c(C)nn3C)cccc1C(=O)N1CCOCC1 +487572,Cc1c(C(=O)N2CCOCC2)cccc1NC(=O)c1cc2c(nc1)n(C)nc2C,428.14949,[M+Cl]-,20.0,val,Cc1c(NC(=O)c2cnc3c(c2)c(C)nn3C)cccc1C(=O)N1CCOCC1 +487573,Cc1c(C(=O)N2CCOCC2)cccc1NC(=O)c1cc2c(nc1)n(C)nc2C,428.14949,[M+Cl]-,20.0,val,Cc1c(NC(=O)c2cnc3c(c2)c(C)nn3C)cccc1C(=O)N1CCOCC1 +487574,Cc1c(C(=O)N2CCOCC2)cccc1NC(=O)c1cc2c(nc1)n(C)nc2C,428.14949,[M+Cl]-,60.0,val,Cc1c(NC(=O)c2cnc3c(c2)c(C)nn3C)cccc1C(=O)N1CCOCC1 +487575,Cc1c(C(=O)N2CCOCC2)cccc1NC(=O)c1cc2c(nc1)n(C)nc2C,428.14949,[M+Cl]-,15.0,val,Cc1c(NC(=O)c2cnc3c(c2)c(C)nn3C)cccc1C(=O)N1CCOCC1 +487576,Cc1c(C(=O)N2CCOCC2)cccc1NC(=O)c1cc2c(nc1)n(C)nc2C,428.14949,[M+Cl]-,20.0,val,Cc1c(NC(=O)c2cnc3c(c2)c(C)nn3C)cccc1C(=O)N1CCOCC1 +487577,Cn1cc(NC(=O)N2CCN(C(=O)Cc3ccccc3)CC2)c(-c2ccco2)n1,392.17281,[M-H]-,20.0,val,Cn1cc(NC(=O)N2CCN(C(=O)Cc3ccccc3)CC2)c(-c2ccco2)n1 +487578,Cn1cc(NC(=O)N2CCN(C(=O)Cc3ccccc3)CC2)c(-c2ccco2)n1,394.18737,[M+H]+,20.0,val,Cn1cc(NC(=O)N2CCN(C(=O)Cc3ccccc3)CC2)c(-c2ccco2)n1 +487579,Cn1cc(NC(=O)N2CCN(C(=O)Cc3ccccc3)CC2)c(-c2ccco2)n1,394.18737,[M+H]+,20.0,val,Cn1cc(NC(=O)N2CCN(C(=O)Cc3ccccc3)CC2)c(-c2ccco2)n1 +487580,Cn1cc(NC(=O)N2CCN(C(=O)Cc3ccccc3)CC2)c(-c2ccco2)n1,394.18737,[M+H]+,60.0,val,Cn1cc(NC(=O)N2CCN(C(=O)Cc3ccccc3)CC2)c(-c2ccco2)n1 +487581,Cn1cc(NC(=O)N2CCN(C(=O)Cc3ccccc3)CC2)c(-c2ccco2)n1,394.18737,[M+H]+,15.0,val,Cn1cc(NC(=O)N2CCN(C(=O)Cc3ccccc3)CC2)c(-c2ccco2)n1 +487582,Cn1cc(NC(=O)N2CCN(C(=O)Cc3ccccc3)CC2)c(-c2ccco2)n1,394.18737,[M+H]+,20.0,val,Cn1cc(NC(=O)N2CCN(C(=O)Cc3ccccc3)CC2)c(-c2ccco2)n1 +487583,Cc1c(C(=O)N2CCOCC2)cccc1NC(=O)c1cc2c(nc1)n(C)nc2C,394.18737,[M+H]+,20.0,val,Cc1c(NC(=O)c2cnc3c(c2)c(C)nn3C)cccc1C(=O)N1CCOCC1 +487584,Cc1c(C(=O)N2CCOCC2)cccc1NC(=O)c1cc2c(nc1)n(C)nc2C,394.18737,[M+H]+,20.0,val,Cc1c(NC(=O)c2cnc3c(c2)c(C)nn3C)cccc1C(=O)N1CCOCC1 +487585,Cc1c(C(=O)N2CCOCC2)cccc1NC(=O)c1cc2c(nc1)n(C)nc2C,394.18737,[M+H]+,60.0,val,Cc1c(NC(=O)c2cnc3c(c2)c(C)nn3C)cccc1C(=O)N1CCOCC1 +487586,Cc1c(C(=O)N2CCOCC2)cccc1NC(=O)c1cc2c(nc1)n(C)nc2C,394.18737,[M+H]+,30.0,val,Cc1c(NC(=O)c2cnc3c(c2)c(C)nn3C)cccc1C(=O)N1CCOCC1 +487587,Cc1c(C(=O)N2CCOCC2)cccc1NC(=O)c1cc2c(nc1)n(C)nc2C,394.18737,[M+H]+,20.0,val,Cc1c(NC(=O)c2cnc3c(c2)c(C)nn3C)cccc1C(=O)N1CCOCC1 +487588,Cc1c(C(=O)N2CCOCC2)cccc1NC(=O)c1cc2c(nc1)n(C)nc2C,394.18737,[M+H]+,60.0,val,Cc1c(NC(=O)c2cnc3c(c2)c(C)nn3C)cccc1C(=O)N1CCOCC1 +487589,Cc1c(C(=O)N2CCOCC2)cccc1NC(=O)c1cc2c(nc1)n(C)nc2C,394.18737,[M+H]+,30.0,val,Cc1c(NC(=O)c2cnc3c(c2)c(C)nn3C)cccc1C(=O)N1CCOCC1 +487590,Cc1c(C(=O)N2CCOCC2)cccc1NC(=O)c1cc2c(nc1)n(C)nc2C,394.18737,[M+H]+,20.0,val,Cc1c(NC(=O)c2cnc3c(c2)c(C)nn3C)cccc1C(=O)N1CCOCC1 +487591,CC(Oc1ccccc1)C(=O)NCCn1nc(-c2cnccc2)n(C2CC2)c1=O,438.17829,[M+FA]-,20.0,val,CC(Oc1ccccc1)C(=O)NCCn1nc(-c2cccnc2)n(C2CC2)c1=O +487592,CC(Oc1ccccc1)C(=O)NCCn1nc(-c2cnccc2)n(C2CC2)c1=O,438.17829,[M+FA]-,60.0,val,CC(Oc1ccccc1)C(=O)NCCn1nc(-c2cccnc2)n(C2CC2)c1=O +487593,CC(Oc1ccccc1)C(=O)NCCn1nc(-c2cnccc2)n(C2CC2)c1=O,438.17829,[M+FA]-,15.0,val,CC(Oc1ccccc1)C(=O)NCCn1nc(-c2cccnc2)n(C2CC2)c1=O +487594,CC(Oc1ccccc1)C(=O)NCCn1nc(-c2cnccc2)n(C2CC2)c1=O,438.17829,[M+FA]-,20.0,val,CC(Oc1ccccc1)C(=O)NCCn1nc(-c2cccnc2)n(C2CC2)c1=O +487595,CC(Oc1ccccc1)C(=O)NCCn1nc(-c2cnccc2)n(C2CC2)c1=O,438.17829,[M+FA]-,60.0,val,CC(Oc1ccccc1)C(=O)NCCn1nc(-c2cccnc2)n(C2CC2)c1=O +487596,CC(Oc1ccccc1)C(=O)NCCn1nc(-c2cnccc2)n(C2CC2)c1=O,438.17829,[M+FA]-,15.0,val,CC(Oc1ccccc1)C(=O)NCCn1nc(-c2cccnc2)n(C2CC2)c1=O +487597,CC(Oc1ccccc1)C(=O)NCCn1nc(-c2cnccc2)n(C2CC2)c1=O,438.17829,[M+FA]-,20.0,val,CC(Oc1ccccc1)C(=O)NCCn1nc(-c2cccnc2)n(C2CC2)c1=O +487598,CC(Oc1ccccc1)C(=O)NCCn1nc(-c2cnccc2)n(C2CC2)c1=O,394.18737,[M+H]+,20.0,val,CC(Oc1ccccc1)C(=O)NCCn1nc(-c2cccnc2)n(C2CC2)c1=O +487599,CC(Oc1ccccc1)C(=O)NCCn1nc(-c2cnccc2)n(C2CC2)c1=O,394.18737,[M+H]+,20.0,val,CC(Oc1ccccc1)C(=O)NCCn1nc(-c2cccnc2)n(C2CC2)c1=O +487600,CC(Oc1ccccc1)C(=O)NCCn1nc(-c2cnccc2)n(C2CC2)c1=O,394.18737,[M+H]+,60.0,val,CC(Oc1ccccc1)C(=O)NCCn1nc(-c2cccnc2)n(C2CC2)c1=O +487601,CC(Oc1ccccc1)C(=O)NCCn1nc(-c2cnccc2)n(C2CC2)c1=O,394.18737,[M+H]+,30.0,val,CC(Oc1ccccc1)C(=O)NCCn1nc(-c2cccnc2)n(C2CC2)c1=O +487602,CC(Oc1ccccc1)C(=O)NCCn1nc(-c2cnccc2)n(C2CC2)c1=O,394.18737,[M+H]+,20.0,val,CC(Oc1ccccc1)C(=O)NCCn1nc(-c2cccnc2)n(C2CC2)c1=O +487603,CC(Oc1ccccc1)C(=O)NCCn1nc(-c2cnccc2)n(C2CC2)c1=O,394.18737,[M+H]+,60.0,val,CC(Oc1ccccc1)C(=O)NCCn1nc(-c2cccnc2)n(C2CC2)c1=O +487604,CC(Oc1ccccc1)C(=O)NCCn1nc(-c2cnccc2)n(C2CC2)c1=O,394.18737,[M+H]+,30.0,val,CC(Oc1ccccc1)C(=O)NCCn1nc(-c2cccnc2)n(C2CC2)c1=O +487605,CC(Oc1ccccc1)C(=O)NCCn1nc(-c2cnccc2)n(C2CC2)c1=O,394.18737,[M+H]+,20.0,val,CC(Oc1ccccc1)C(=O)NCCn1nc(-c2cccnc2)n(C2CC2)c1=O +487606,CCOc1ccccc1NC(=O)N1CC(C)C(c2nc(-c3cnccc3)no2)C1,394.18737,[M+H]+,20.0,val,CCOc1ccccc1NC(=O)N1CC(C)C(c2nc(-c3cccnc3)no2)C1 +487607,CCOc1ccccc1NC(=O)N1CC(C)C(c2nc(-c3cnccc3)no2)C1,394.18737,[M+H]+,20.0,val,CCOc1ccccc1NC(=O)N1CC(C)C(c2nc(-c3cccnc3)no2)C1 +487608,CCOc1ccccc1NC(=O)N1CC(C)C(c2nc(-c3cnccc3)no2)C1,394.18737,[M+H]+,60.0,val,CCOc1ccccc1NC(=O)N1CC(C)C(c2nc(-c3cccnc3)no2)C1 +487609,CCOc1ccccc1NC(=O)N1CC(C)C(c2nc(-c3cnccc3)no2)C1,394.18737,[M+H]+,30.0,val,CCOc1ccccc1NC(=O)N1CC(C)C(c2nc(-c3cccnc3)no2)C1 +487610,CCOc1ccccc1NC(=O)N1CC(C)C(c2nc(-c3cnccc3)no2)C1,394.18737,[M+H]+,20.0,val,CCOc1ccccc1NC(=O)N1CC(C)C(c2nc(-c3cccnc3)no2)C1 +487611,CCOc1ccccc1NC(=O)N1CC(C)C(c2nc(-c3cnccc3)no2)C1,394.18737,[M+H]+,60.0,val,CCOc1ccccc1NC(=O)N1CC(C)C(c2nc(-c3cccnc3)no2)C1 +487612,CCOc1ccccc1NC(=O)N1CC(C)C(c2nc(-c3cnccc3)no2)C1,394.18737,[M+H]+,30.0,val,CCOc1ccccc1NC(=O)N1CC(C)C(c2nc(-c3cccnc3)no2)C1 +487613,CCOc1ccccc1NC(=O)N1CC(C)C(c2nc(-c3cnccc3)no2)C1,394.18737,[M+H]+,20.0,val,CCOc1ccccc1NC(=O)N1CC(C)C(c2nc(-c3cccnc3)no2)C1 +487614,COc1cn(CC(=O)Nc2ccc(OC(F)(F)F)cc2)c(CN2CCCCC2)cc1=O,438.16462,[M-H]-,20.0,val,COc1cn(CC(=O)Nc2ccc(OC(F)(F)F)cc2)c(CN2CCCCC2)cc1=O +487615,COc1cn(CC(=O)Nc2ccc(OC(F)(F)F)cc2)c(CN2CCCCC2)cc1=O,438.16462,[M-H]-,20.0,val,COc1cn(CC(=O)Nc2ccc(OC(F)(F)F)cc2)c(CN2CCCCC2)cc1=O +487616,COc1cn(CC(=O)Nc2ccc(OC(F)(F)F)cc2)c(CN2CCCCC2)cc1=O,438.16462,[M-H]-,45.0,val,COc1cn(CC(=O)Nc2ccc(OC(F)(F)F)cc2)c(CN2CCCCC2)cc1=O +487617,COc1cn(CC(=O)Nc2ccc(OC(F)(F)F)cc2)c(CN2CCCCC2)cc1=O,438.16462,[M-H]-,60.0,val,COc1cn(CC(=O)Nc2ccc(OC(F)(F)F)cc2)c(CN2CCCCC2)cc1=O +487618,COc1cn(CC(=O)Nc2ccc(OC(F)(F)F)cc2)c(CN2CCCCC2)cc1=O,438.16462,[M-H]-,20.0,val,COc1cn(CC(=O)Nc2ccc(OC(F)(F)F)cc2)c(CN2CCCCC2)cc1=O +487619,COc1cn(CC(=O)Nc2ccc(OC(F)(F)F)cc2)c(CN2CCCCC2)cc1=O,438.16462,[M-H]-,45.0,val,COc1cn(CC(=O)Nc2ccc(OC(F)(F)F)cc2)c(CN2CCCCC2)cc1=O +487620,COc1cn(CC(=O)Nc2ccc(OC(F)(F)F)cc2)c(CN2CCCCC2)cc1=O,438.16462,[M-H]-,60.0,val,COc1cn(CC(=O)Nc2ccc(OC(F)(F)F)cc2)c(CN2CCCCC2)cc1=O +487621,COc1cn(CC(=O)Nc2ccc(OC(F)(F)F)cc2)c(CN2CCCCC2)cc1=O,438.16462,[M-H]-,20.0,val,COc1cn(CC(=O)Nc2ccc(OC(F)(F)F)cc2)c(CN2CCCCC2)cc1=O +487622,COc1cn(CC(=O)Nc2ccc(OC(F)(F)F)cc2)c(CN2CCCCC2)cc1=O,474.14129,[M+Cl]-,20.0,val,COc1cn(CC(=O)Nc2ccc(OC(F)(F)F)cc2)c(CN2CCCCC2)cc1=O +487623,COc1cn(CC(=O)Nc2ccc(OC(F)(F)F)cc2)c(CN2CCCCC2)cc1=O,474.14129,[M+Cl]-,20.0,val,COc1cn(CC(=O)Nc2ccc(OC(F)(F)F)cc2)c(CN2CCCCC2)cc1=O +487624,COc1cn(CC(=O)Nc2ccc(OC(F)(F)F)cc2)c(CN2CCCCC2)cc1=O,474.14129,[M+Cl]-,60.0,val,COc1cn(CC(=O)Nc2ccc(OC(F)(F)F)cc2)c(CN2CCCCC2)cc1=O +487625,COc1cn(CC(=O)Nc2ccc(OC(F)(F)F)cc2)c(CN2CCCCC2)cc1=O,474.14129,[M+Cl]-,15.0,val,COc1cn(CC(=O)Nc2ccc(OC(F)(F)F)cc2)c(CN2CCCCC2)cc1=O +487626,COc1cn(CC(=O)Nc2ccc(OC(F)(F)F)cc2)c(CN2CCCCC2)cc1=O,484.17009,[M+FA]-,20.0,val,COc1cn(CC(=O)Nc2ccc(OC(F)(F)F)cc2)c(CN2CCCCC2)cc1=O +487627,COc1cn(CC(=O)Nc2ccc(OC(F)(F)F)cc2)c(CN2CCCCC2)cc1=O,484.17009,[M+FA]-,20.0,val,COc1cn(CC(=O)Nc2ccc(OC(F)(F)F)cc2)c(CN2CCCCC2)cc1=O +487628,COc1cn(CC(=O)Nc2ccc(OC(F)(F)F)cc2)c(CN2CCCCC2)cc1=O,484.17009,[M+FA]-,60.0,val,COc1cn(CC(=O)Nc2ccc(OC(F)(F)F)cc2)c(CN2CCCCC2)cc1=O +487629,COc1cn(CC(=O)Nc2ccc(OC(F)(F)F)cc2)c(CN2CCCCC2)cc1=O,484.17009,[M+FA]-,15.0,val,COc1cn(CC(=O)Nc2ccc(OC(F)(F)F)cc2)c(CN2CCCCC2)cc1=O +487630,COc1cn(CC(=O)Nc2ccc(OC(F)(F)F)cc2)c(CN2CCCCC2)cc1=O,484.17009,[M+FA]-,20.0,val,COc1cn(CC(=O)Nc2ccc(OC(F)(F)F)cc2)c(CN2CCCCC2)cc1=O +487631,COc1cn(CC(=O)Nc2ccc(OC(F)(F)F)cc2)c(CN2CCCCC2)cc1=O,440.17917,[M+H]+,20.0,val,COc1cn(CC(=O)Nc2ccc(OC(F)(F)F)cc2)c(CN2CCCCC2)cc1=O +487632,COc1cn(CC(=O)Nc2ccc(OC(F)(F)F)cc2)c(CN2CCCCC2)cc1=O,440.17917,[M+H]+,20.0,val,COc1cn(CC(=O)Nc2ccc(OC(F)(F)F)cc2)c(CN2CCCCC2)cc1=O +487633,COc1cn(CC(=O)Nc2ccc(OC(F)(F)F)cc2)c(CN2CCCCC2)cc1=O,440.17917,[M+H]+,45.0,val,COc1cn(CC(=O)Nc2ccc(OC(F)(F)F)cc2)c(CN2CCCCC2)cc1=O +487634,COc1cn(CC(=O)Nc2ccc(OC(F)(F)F)cc2)c(CN2CCCCC2)cc1=O,440.17917,[M+H]+,60.0,val,COc1cn(CC(=O)Nc2ccc(OC(F)(F)F)cc2)c(CN2CCCCC2)cc1=O +487635,COc1cn(CC(=O)Nc2ccc(OC(F)(F)F)cc2)c(CN2CCCCC2)cc1=O,440.17917,[M+H]+,20.0,val,COc1cn(CC(=O)Nc2ccc(OC(F)(F)F)cc2)c(CN2CCCCC2)cc1=O +487636,COc1cn(CC(=O)Nc2ccc(OC(F)(F)F)cc2)c(CN2CCCCC2)cc1=O,440.17917,[M+H]+,20.0,val,COc1cn(CC(=O)Nc2ccc(OC(F)(F)F)cc2)c(CN2CCCCC2)cc1=O +487637,COc1cn(CC(=O)Nc2ccc(OC(F)(F)F)cc2)c(CN2CCCCC2)cc1=O,440.17917,[M+H]+,45.0,val,COc1cn(CC(=O)Nc2ccc(OC(F)(F)F)cc2)c(CN2CCCCC2)cc1=O +487638,COc1cn(CC(=O)Nc2ccc(OC(F)(F)F)cc2)c(CN2CCCCC2)cc1=O,440.17917,[M+H]+,60.0,val,COc1cn(CC(=O)Nc2ccc(OC(F)(F)F)cc2)c(CN2CCCCC2)cc1=O +487639,Fc1ccc(OCCCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1,397.18975,[M+H]+,20.0,val,Fc1ccc(OCCCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1 +487640,Fc1ccc(OCCCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1,397.18975,[M+H]+,20.0,val,Fc1ccc(OCCCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1 +487641,Fc1ccc(OCCCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1,397.18975,[M+H]+,60.0,val,Fc1ccc(OCCCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1 +487642,Fc1ccc(OCCCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1,397.18975,[M+H]+,20.0,val,Fc1ccc(OCCCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1 +487643,Fc1ccc(OCCCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1,397.18975,[M+H]+,45.0,val,Fc1ccc(OCCCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1 +487644,Fc1ccc(OCCCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1,397.18975,[M+H]+,60.0,val,Fc1ccc(OCCCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1 +487645,Fc1ccc(OCCCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1,397.18975,[M+H]+,20.0,val,Fc1ccc(OCCCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1 +487646,Fc1ccc(OCCCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1,397.18975,[M+H]+,45.0,val,Fc1ccc(OCCCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1 +487647,COc1c2c(cc(F)c1N1CC3CCCNC3C1)c(=O)c(C(=O)O)cn2C1CC1,402.18236,[M+H]+,20.0,val,COc1c(N2CC3CCCNC3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 +487648,COc1c2c(cc(F)c1N1CC3CCCNC3C1)c(=O)c(C(=O)O)cn2C1CC1,402.18236,[M+H]+,20.0,val,COc1c(N2CC3CCCNC3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 +487649,COc1c2c(cc(F)c1N1CC3CCCNC3C1)c(=O)c(C(=O)O)cn2C1CC1,402.18236,[M+H]+,60.0,val,COc1c(N2CC3CCCNC3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 +487650,COc1c2c(cc(F)c1N1CC3CCCNC3C1)c(=O)c(C(=O)O)cn2C1CC1,402.18236,[M+H]+,20.0,val,COc1c(N2CC3CCCNC3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 +487651,COc1c2c(cc(F)c1N1CC3CCCNC3C1)c(=O)c(C(=O)O)cn2C1CC1,402.18236,[M+H]+,45.0,val,COc1c(N2CC3CCCNC3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 +487652,COc1c2c(cc(F)c1N1CC3CCCNC3C1)c(=O)c(C(=O)O)cn2C1CC1,402.18236,[M+H]+,60.0,val,COc1c(N2CC3CCCNC3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 +487653,COc1c2c(cc(F)c1N1CC3CCCNC3C1)c(=O)c(C(=O)O)cn2C1CC1,402.18236,[M+H]+,20.0,val,COc1c(N2CC3CCCNC3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 +487654,COc1c2c(cc(F)c1N1CC3CCCNC3C1)c(=O)c(C(=O)O)cn2C1CC1,402.18236,[M+H]+,45.0,val,COc1c(N2CC3CCCNC3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 +487655,CCc1cccc(-n2nnnc2N2CCN(C(=O)Nc3ccc(C)c(F)c3)CC2)c1,408.19536,[M-H]-,20.0,val,CCc1cccc(-n2nnnc2N2CCN(C(=O)Nc3ccc(C)c(F)c3)CC2)c1 +487656,CCc1cccc(-n2nnnc2N2CCN(C(=O)Nc3ccc(C)c(F)c3)CC2)c1,408.19536,[M-H]-,20.0,val,CCc1cccc(-n2nnnc2N2CCN(C(=O)Nc3ccc(C)c(F)c3)CC2)c1 +487657,CCc1cccc(-n2nnnc2N2CCN(C(=O)Nc3ccc(C)c(F)c3)CC2)c1,408.19536,[M-H]-,60.0,val,CCc1cccc(-n2nnnc2N2CCN(C(=O)Nc3ccc(C)c(F)c3)CC2)c1 +487658,CCc1cccc(-n2nnnc2N2CCN(C(=O)Nc3ccc(C)c(F)c3)CC2)c1,408.19536,[M-H]-,30.0,val,CCc1cccc(-n2nnnc2N2CCN(C(=O)Nc3ccc(C)c(F)c3)CC2)c1 +487659,CCc1cccc(-n2nnnc2N2CCN(C(=O)Nc3ccc(C)c(F)c3)CC2)c1,408.19536,[M-H]-,20.0,val,CCc1cccc(-n2nnnc2N2CCN(C(=O)Nc3ccc(C)c(F)c3)CC2)c1 +487660,CCc1cccc(-n2nnnc2N2CCN(C(=O)Nc3ccc(C)c(F)c3)CC2)c1,408.19536,[M-H]-,30.0,val,CCc1cccc(-n2nnnc2N2CCN(C(=O)Nc3ccc(C)c(F)c3)CC2)c1 +487661,CCc1cccc(-n2nnnc2N2CCN(C(=O)Nc3ccc(C)c(F)c3)CC2)c1,408.19536,[M-H]-,60.0,val,CCc1cccc(-n2nnnc2N2CCN(C(=O)Nc3ccc(C)c(F)c3)CC2)c1 +487662,CCc1cccc(-n2nnnc2N2CCN(C(=O)Nc3ccc(C)c(F)c3)CC2)c1,408.19536,[M-H]-,20.0,val,CCc1cccc(-n2nnnc2N2CCN(C(=O)Nc3ccc(C)c(F)c3)CC2)c1 +487663,CCc1cccc(-n2nnnc2N2CCN(C(=O)Nc3ccc(C)c(F)c3)CC2)c1,454.20084,[M+FA]-,20.0,val,CCc1cccc(-n2nnnc2N2CCN(C(=O)Nc3ccc(C)c(F)c3)CC2)c1 +487664,CCc1cccc(-n2nnnc2N2CCN(C(=O)Nc3ccc(C)c(F)c3)CC2)c1,454.20084,[M+FA]-,20.0,val,CCc1cccc(-n2nnnc2N2CCN(C(=O)Nc3ccc(C)c(F)c3)CC2)c1 +487665,CCc1cccc(-n2nnnc2N2CCN(C(=O)Nc3ccc(C)c(F)c3)CC2)c1,454.20084,[M+FA]-,60.0,val,CCc1cccc(-n2nnnc2N2CCN(C(=O)Nc3ccc(C)c(F)c3)CC2)c1 +487666,CCc1cccc(-n2nnnc2N2CCN(C(=O)Nc3ccc(C)c(F)c3)CC2)c1,454.20084,[M+FA]-,15.0,val,CCc1cccc(-n2nnnc2N2CCN(C(=O)Nc3ccc(C)c(F)c3)CC2)c1 +487667,CCc1cccc(-n2nnnc2N2CCN(C(=O)Nc3ccc(C)c(F)c3)CC2)c1,454.20084,[M+FA]-,20.0,val,CCc1cccc(-n2nnnc2N2CCN(C(=O)Nc3ccc(C)c(F)c3)CC2)c1 +487668,CCc1cccc(-n2nnnc2N2CCN(C(=O)Nc3ccc(C)c(F)c3)CC2)c1,410.20991,[M+H]+,20.0,val,CCc1cccc(-n2nnnc2N2CCN(C(=O)Nc3ccc(C)c(F)c3)CC2)c1 +487669,CCc1cccc(-n2nnnc2N2CCN(C(=O)Nc3ccc(C)c(F)c3)CC2)c1,410.20991,[M+H]+,20.0,val,CCc1cccc(-n2nnnc2N2CCN(C(=O)Nc3ccc(C)c(F)c3)CC2)c1 +487670,CCc1cccc(-n2nnnc2N2CCN(C(=O)Nc3ccc(C)c(F)c3)CC2)c1,410.20991,[M+H]+,60.0,val,CCc1cccc(-n2nnnc2N2CCN(C(=O)Nc3ccc(C)c(F)c3)CC2)c1 +487671,CCc1cccc(-n2nnnc2N2CCN(C(=O)Nc3ccc(C)c(F)c3)CC2)c1,410.20991,[M+H]+,15.0,val,CCc1cccc(-n2nnnc2N2CCN(C(=O)Nc3ccc(C)c(F)c3)CC2)c1 +487672,CCc1cccc(-n2nnnc2N2CCN(C(=O)Nc3ccc(C)c(F)c3)CC2)c1,410.20991,[M+H]+,20.0,val,CCc1cccc(-n2nnnc2N2CCN(C(=O)Nc3ccc(C)c(F)c3)CC2)c1 +487673,NC(=O)C1CCN(c2nc(N3CCOCC3)c3cnn(-c4ccc(F)cc4)c3n2)CC1,470.19575,[M+FA]-,20.0,val,NC(=O)C1CCN(c2nc(N3CCOCC3)c3cnn(-c4ccc(F)cc4)c3n2)CC1 +487674,NC(=O)C1CCN(c2nc(N3CCOCC3)c3cnn(-c4ccc(F)cc4)c3n2)CC1,470.19575,[M+FA]-,60.0,val,NC(=O)C1CCN(c2nc(N3CCOCC3)c3cnn(-c4ccc(F)cc4)c3n2)CC1 +487675,NC(=O)C1CCN(c2nc(N3CCOCC3)c3cnn(-c4ccc(F)cc4)c3n2)CC1,470.19575,[M+FA]-,15.0,val,NC(=O)C1CCN(c2nc(N3CCOCC3)c3cnn(-c4ccc(F)cc4)c3n2)CC1 +487676,NC(=O)C1CCN(c2nc(N3CCOCC3)c3cnn(-c4ccc(F)cc4)c3n2)CC1,470.19575,[M+FA]-,20.0,val,NC(=O)C1CCN(c2nc(N3CCOCC3)c3cnn(-c4ccc(F)cc4)c3n2)CC1 +487677,NC(=O)C1CCN(c2nc(N3CCOCC3)c3cnn(-c4ccc(F)cc4)c3n2)CC1,470.19575,[M+FA]-,60.0,val,NC(=O)C1CCN(c2nc(N3CCOCC3)c3cnn(-c4ccc(F)cc4)c3n2)CC1 +487678,NC(=O)C1CCN(c2nc(N3CCOCC3)c3cnn(-c4ccc(F)cc4)c3n2)CC1,470.19575,[M+FA]-,15.0,val,NC(=O)C1CCN(c2nc(N3CCOCC3)c3cnn(-c4ccc(F)cc4)c3n2)CC1 +487679,NC(=O)C1CCN(c2nc(N3CCOCC3)c3cnn(-c4ccc(F)cc4)c3n2)CC1,470.19575,[M+FA]-,20.0,val,NC(=O)C1CCN(c2nc(N3CCOCC3)c3cnn(-c4ccc(F)cc4)c3n2)CC1 +487680,NC(=O)C1CCN(c2nc(N3CCOCC3)c3cnn(-c4ccc(F)cc4)c3n2)CC1,426.20483,[M+H]+,20.0,val,NC(=O)C1CCN(c2nc(N3CCOCC3)c3cnn(-c4ccc(F)cc4)c3n2)CC1 +487681,NC(=O)C1CCN(c2nc(N3CCOCC3)c3cnn(-c4ccc(F)cc4)c3n2)CC1,426.20483,[M+H]+,20.0,val,NC(=O)C1CCN(c2nc(N3CCOCC3)c3cnn(-c4ccc(F)cc4)c3n2)CC1 +487682,NC(=O)C1CCN(c2nc(N3CCOCC3)c3cnn(-c4ccc(F)cc4)c3n2)CC1,426.20483,[M+H]+,60.0,val,NC(=O)C1CCN(c2nc(N3CCOCC3)c3cnn(-c4ccc(F)cc4)c3n2)CC1 +487683,NC(=O)C1CCN(c2nc(N3CCOCC3)c3cnn(-c4ccc(F)cc4)c3n2)CC1,426.20483,[M+H]+,20.0,val,NC(=O)C1CCN(c2nc(N3CCOCC3)c3cnn(-c4ccc(F)cc4)c3n2)CC1 +487684,NC(=O)C1CCN(c2nc(N3CCOCC3)c3cnn(-c4ccc(F)cc4)c3n2)CC1,426.20483,[M+H]+,45.0,val,NC(=O)C1CCN(c2nc(N3CCOCC3)c3cnn(-c4ccc(F)cc4)c3n2)CC1 +487685,NC(=O)C1CCN(c2nc(N3CCOCC3)c3cnn(-c4ccc(F)cc4)c3n2)CC1,426.20483,[M+H]+,60.0,val,NC(=O)C1CCN(c2nc(N3CCOCC3)c3cnn(-c4ccc(F)cc4)c3n2)CC1 +487686,NC(=O)C1CCN(c2nc(N3CCOCC3)c3cnn(-c4ccc(F)cc4)c3n2)CC1,426.20483,[M+H]+,20.0,val,NC(=O)C1CCN(c2nc(N3CCOCC3)c3cnn(-c4ccc(F)cc4)c3n2)CC1 +487687,NC(=O)C1CCN(c2nc(N3CCOCC3)c3cnn(-c4ccc(F)cc4)c3n2)CC1,426.20483,[M+H]+,45.0,val,NC(=O)C1CCN(c2nc(N3CCOCC3)c3cnn(-c4ccc(F)cc4)c3n2)CC1 +487688,CC(NC(=O)C1CCCN1C(=O)Cc1ccccc1)c1cc(O)ccc1,351.17142,[M-H]-,20.0,val,CC(NC(=O)C1CCCN1C(=O)Cc1ccccc1)c1cccc(O)c1 +487689,CC(NC(=O)C1CCCN1C(=O)Cc1ccccc1)c1cc(O)ccc1,351.17142,[M-H]-,20.0,val,CC(NC(=O)C1CCCN1C(=O)Cc1ccccc1)c1cccc(O)c1 +487690,CC(NC(=O)C1CCCN1C(=O)Cc1ccccc1)c1cc(O)ccc1,351.17142,[M-H]-,60.0,val,CC(NC(=O)C1CCCN1C(=O)Cc1ccccc1)c1cccc(O)c1 +487691,CC(NC(=O)C1CCCN1C(=O)Cc1ccccc1)c1cc(O)ccc1,351.17142,[M-H]-,30.0,val,CC(NC(=O)C1CCCN1C(=O)Cc1ccccc1)c1cccc(O)c1 +487692,CC(NC(=O)C1CCCN1C(=O)Cc1ccccc1)c1cc(O)ccc1,351.17142,[M-H]-,20.0,val,CC(NC(=O)C1CCCN1C(=O)Cc1ccccc1)c1cccc(O)c1 +487693,CC(NC(=O)C1CCCN1C(=O)Cc1ccccc1)c1cc(O)ccc1,397.1769,[M+FA]-,20.0,val,CC(NC(=O)C1CCCN1C(=O)Cc1ccccc1)c1cccc(O)c1 +487694,CC(NC(=O)C1CCCN1C(=O)Cc1ccccc1)c1cc(O)ccc1,397.1769,[M+FA]-,20.0,val,CC(NC(=O)C1CCCN1C(=O)Cc1ccccc1)c1cccc(O)c1 +487695,CC(NC(=O)C1CCCN1C(=O)Cc1ccccc1)c1cc(O)ccc1,397.1769,[M+FA]-,60.0,val,CC(NC(=O)C1CCCN1C(=O)Cc1ccccc1)c1cccc(O)c1 +487696,CC(NC(=O)C1CCCN1C(=O)Cc1ccccc1)c1cc(O)ccc1,397.1769,[M+FA]-,15.0,val,CC(NC(=O)C1CCCN1C(=O)Cc1ccccc1)c1cccc(O)c1 +487697,CC(NC(=O)C1CCCN1C(=O)Cc1ccccc1)c1cc(O)ccc1,397.1769,[M+FA]-,20.0,val,CC(NC(=O)C1CCCN1C(=O)Cc1ccccc1)c1cccc(O)c1 +487698,CC(NC(=O)C1CCCN1C(=O)Cc1ccccc1)c1cc(O)ccc1,397.1769,[M+FA]-,60.0,val,CC(NC(=O)C1CCCN1C(=O)Cc1ccccc1)c1cccc(O)c1 +487699,CC(NC(=O)C1CCCN1C(=O)Cc1ccccc1)c1cc(O)ccc1,397.1769,[M+FA]-,15.0,val,CC(NC(=O)C1CCCN1C(=O)Cc1ccccc1)c1cccc(O)c1 +487700,CC(NC(=O)C1CCCN1C(=O)Cc1ccccc1)c1cc(O)ccc1,397.1769,[M+FA]-,20.0,val,CC(NC(=O)C1CCCN1C(=O)Cc1ccccc1)c1cccc(O)c1 +487701,CC(=O)N1CCc2c1ccc(C(=O)NCC(O)c1cc(C)cc(C)c1)c2,351.17142,[M-H]-,20.0,val,CC(=O)N1CCc2cc(C(=O)NCC(O)c3cc(C)cc(C)c3)ccc21 +487702,CC(=O)N1CCc2c1ccc(C(=O)NCC(O)c1cc(C)cc(C)c1)c2,351.17142,[M-H]-,20.0,val,CC(=O)N1CCc2cc(C(=O)NCC(O)c3cc(C)cc(C)c3)ccc21 +487703,CC(=O)N1CCc2c1ccc(C(=O)NCC(O)c1cc(C)cc(C)c1)c2,351.17142,[M-H]-,60.0,val,CC(=O)N1CCc2cc(C(=O)NCC(O)c3cc(C)cc(C)c3)ccc21 +487704,CC(=O)N1CCc2c1ccc(C(=O)NCC(O)c1cc(C)cc(C)c1)c2,351.17142,[M-H]-,30.0,val,CC(=O)N1CCc2cc(C(=O)NCC(O)c3cc(C)cc(C)c3)ccc21 +487705,CC(=O)N1CCc2c1ccc(C(=O)NCC(O)c1cc(C)cc(C)c1)c2,351.17142,[M-H]-,20.0,val,CC(=O)N1CCc2cc(C(=O)NCC(O)c3cc(C)cc(C)c3)ccc21 +487706,CC(=O)N1CCc2c1ccc(C(=O)NCC(O)c1cc(C)cc(C)c1)c2,397.1769,[M+FA]-,20.0,val,CC(=O)N1CCc2cc(C(=O)NCC(O)c3cc(C)cc(C)c3)ccc21 +487707,CC(=O)N1CCc2c1ccc(C(=O)NCC(O)c1cc(C)cc(C)c1)c2,397.1769,[M+FA]-,20.0,val,CC(=O)N1CCc2cc(C(=O)NCC(O)c3cc(C)cc(C)c3)ccc21 +487708,CC(=O)N1CCc2c1ccc(C(=O)NCC(O)c1cc(C)cc(C)c1)c2,397.1769,[M+FA]-,60.0,val,CC(=O)N1CCc2cc(C(=O)NCC(O)c3cc(C)cc(C)c3)ccc21 +487709,CC(=O)N1CCc2c1ccc(C(=O)NCC(O)c1cc(C)cc(C)c1)c2,397.1769,[M+FA]-,15.0,val,CC(=O)N1CCc2cc(C(=O)NCC(O)c3cc(C)cc(C)c3)ccc21 +487710,CC(=O)N1CCc2c1ccc(C(=O)NCC(O)c1cc(C)cc(C)c1)c2,397.1769,[M+FA]-,20.0,val,CC(=O)N1CCc2cc(C(=O)NCC(O)c3cc(C)cc(C)c3)ccc21 +487711,CC(NC(=O)C1CCCN1C(=O)Cc1ccccc1)c1cc(O)ccc1,353.18597,[M+H]+,20.0,val,CC(NC(=O)C1CCCN1C(=O)Cc1ccccc1)c1cccc(O)c1 +487712,CC(NC(=O)C1CCCN1C(=O)Cc1ccccc1)c1cc(O)ccc1,353.18597,[M+H]+,20.0,val,CC(NC(=O)C1CCCN1C(=O)Cc1ccccc1)c1cccc(O)c1 +487713,CC(NC(=O)C1CCCN1C(=O)Cc1ccccc1)c1cc(O)ccc1,353.18597,[M+H]+,60.0,val,CC(NC(=O)C1CCCN1C(=O)Cc1ccccc1)c1cccc(O)c1 +487714,CC(NC(=O)C1CCCN1C(=O)Cc1ccccc1)c1cc(O)ccc1,353.18597,[M+H]+,30.0,val,CC(NC(=O)C1CCCN1C(=O)Cc1ccccc1)c1cccc(O)c1 +487715,CC(NC(=O)C1CCCN1C(=O)Cc1ccccc1)c1cc(O)ccc1,353.18597,[M+H]+,20.0,val,CC(NC(=O)C1CCCN1C(=O)Cc1ccccc1)c1cccc(O)c1 +487716,CC(NC(=O)C1CCCN1C(=O)Cc1ccccc1)c1cc(O)ccc1,353.18597,[M+H]+,60.0,val,CC(NC(=O)C1CCCN1C(=O)Cc1ccccc1)c1cccc(O)c1 +487717,CC(NC(=O)C1CCCN1C(=O)Cc1ccccc1)c1cc(O)ccc1,353.18597,[M+H]+,30.0,val,CC(NC(=O)C1CCCN1C(=O)Cc1ccccc1)c1cccc(O)c1 +487718,CC(NC(=O)C1CCCN1C(=O)Cc1ccccc1)c1cc(O)ccc1,353.18597,[M+H]+,20.0,val,CC(NC(=O)C1CCCN1C(=O)Cc1ccccc1)c1cccc(O)c1 +487719,CC(=O)N1CCc2c1ccc(C(=O)NCC(O)c1cc(C)cc(C)c1)c2,335.17541,[M+H-H2O]+,20.0,val,CC(=O)N1CCc2cc(C(=O)NCC(O)c3cc(C)cc(C)c3)ccc21 +487720,CC(=O)N1CCc2c1ccc(C(=O)NCC(O)c1cc(C)cc(C)c1)c2,335.17541,[M+H-H2O]+,20.0,val,CC(=O)N1CCc2cc(C(=O)NCC(O)c3cc(C)cc(C)c3)ccc21 +487721,CC(=O)N1CCc2c1ccc(C(=O)NCC(O)c1cc(C)cc(C)c1)c2,335.17541,[M+H-H2O]+,60.0,val,CC(=O)N1CCc2cc(C(=O)NCC(O)c3cc(C)cc(C)c3)ccc21 +487722,CC(=O)N1CCc2c1ccc(C(=O)NCC(O)c1cc(C)cc(C)c1)c2,335.17541,[M+H-H2O]+,30.0,val,CC(=O)N1CCc2cc(C(=O)NCC(O)c3cc(C)cc(C)c3)ccc21 +487723,CC(=O)N1CCc2c1ccc(C(=O)NCC(O)c1cc(C)cc(C)c1)c2,335.17541,[M+H-H2O]+,20.0,val,CC(=O)N1CCc2cc(C(=O)NCC(O)c3cc(C)cc(C)c3)ccc21 +487724,CC(=O)N1CCc2c1ccc(C(=O)NCC(O)c1cc(C)cc(C)c1)c2,353.18597,[M+H]+,20.0,val,CC(=O)N1CCc2cc(C(=O)NCC(O)c3cc(C)cc(C)c3)ccc21 +487725,CC(=O)N1CCc2c1ccc(C(=O)NCC(O)c1cc(C)cc(C)c1)c2,353.18597,[M+H]+,20.0,val,CC(=O)N1CCc2cc(C(=O)NCC(O)c3cc(C)cc(C)c3)ccc21 +487726,CC(=O)N1CCc2c1ccc(C(=O)NCC(O)c1cc(C)cc(C)c1)c2,353.18597,[M+H]+,60.0,val,CC(=O)N1CCc2cc(C(=O)NCC(O)c3cc(C)cc(C)c3)ccc21 +487727,CC(=O)N1CCc2c1ccc(C(=O)NCC(O)c1cc(C)cc(C)c1)c2,353.18597,[M+H]+,15.0,val,CC(=O)N1CCc2cc(C(=O)NCC(O)c3cc(C)cc(C)c3)ccc21 +487728,CC(=O)N1CCc2c1ccc(C(=O)NCC(O)c1cc(C)cc(C)c1)c2,353.18597,[M+H]+,20.0,val,CC(=O)N1CCc2cc(C(=O)NCC(O)c3cc(C)cc(C)c3)ccc21 +487729,CCOc1ccccc1C(=O)NCC(=O)NC1CC(c2ccccc2)C1,353.18597,[M+H]+,20.0,val,CCOc1ccccc1C(=O)NCC(=O)NC1CC(c2ccccc2)C1 +487730,CCOc1ccccc1C(=O)NCC(=O)NC1CC(c2ccccc2)C1,353.18597,[M+H]+,20.0,val,CCOc1ccccc1C(=O)NCC(=O)NC1CC(c2ccccc2)C1 +487731,CCOc1ccccc1C(=O)NCC(=O)NC1CC(c2ccccc2)C1,353.18597,[M+H]+,60.0,val,CCOc1ccccc1C(=O)NCC(=O)NC1CC(c2ccccc2)C1 +487732,CCOc1ccccc1C(=O)NCC(=O)NC1CC(c2ccccc2)C1,353.18597,[M+H]+,15.0,val,CCOc1ccccc1C(=O)NCC(=O)NC1CC(c2ccccc2)C1 +487733,CCOc1ccccc1C(=O)NCC(=O)NC1CC(c2ccccc2)C1,353.18597,[M+H]+,20.0,val,CCOc1ccccc1C(=O)NCC(=O)NC1CC(c2ccccc2)C1 +487734,COC(=O)C1=CO[C@@H](C)[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12,353.18597,[M+H]+,20.0,val,COC(=O)C1=CO[C@@H](C)[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12 +487735,COC(=O)C1=CO[C@@H](C)[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12,353.18597,[M+H]+,20.0,val,COC(=O)C1=CO[C@@H](C)[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12 +487736,COC(=O)C1=CO[C@@H](C)[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12,353.18597,[M+H]+,60.0,val,COC(=O)C1=CO[C@@H](C)[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12 +487737,COC(=O)C1=CO[C@@H](C)[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12,353.18597,[M+H]+,20.0,val,COC(=O)C1=CO[C@@H](C)[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12 +487738,COC(=O)C1=CO[C@@H](C)[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12,353.18597,[M+H]+,45.0,val,COC(=O)C1=CO[C@@H](C)[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12 +487739,COc1c(OC)cc2c(c1)[C@@H]1CCN3CC=C[C@@]45CC[C@H]1[C@@]34N2C(=O)C5,353.18597,[M+H]+,20.0,val,COc1cc2c(cc1OC)N1C(=O)C[C@]34C=CCN5CC[C@@H]2[C@@H](CC3)[C@]514 +487740,COc1c(OC)cc2c(c1)[C@@H]1CCN3CC=C[C@@]45CC[C@H]1[C@@]34N2C(=O)C5,353.18597,[M+H]+,20.0,val,COc1cc2c(cc1OC)N1C(=O)C[C@]34C=CCN5CC[C@@H]2[C@@H](CC3)[C@]514 +487741,COc1c(OC)cc2c(c1)[C@@H]1CCN3CC=C[C@@]45CC[C@H]1[C@@]34N2C(=O)C5,353.18597,[M+H]+,60.0,val,COc1cc2c(cc1OC)N1C(=O)C[C@]34C=CCN5CC[C@@H]2[C@@H](CC3)[C@]514 +487742,COc1c(OC)cc2c(c1)[C@@H]1CCN3CC=C[C@@]45CC[C@H]1[C@@]34N2C(=O)C5,353.18597,[M+H]+,20.0,val,COc1cc2c(cc1OC)N1C(=O)C[C@]34C=CCN5CC[C@@H]2[C@@H](CC3)[C@]514 +487743,COc1c(OC)cc2c(c1)[C@@H]1CCN3CC=C[C@@]45CC[C@H]1[C@@]34N2C(=O)C5,353.18597,[M+H]+,60.0,val,COc1cc2c(cc1OC)N1C(=O)C[C@]34C=CCN5CC[C@@H]2[C@@H](CC3)[C@]514 +487744,COc1c(OC)cc2c(c1)[C@@H]1CCN3CC=C[C@@]45CC[C@H]1[C@@]34N2C(=O)C5,353.18597,[M+H]+,20.0,val,COc1cc2c(cc1OC)N1C(=O)C[C@]34C=CCN5CC[C@@H]2[C@@H](CC3)[C@]514 +487745,COc1cccc(C(=O)Nc2ccc3c(c2)CCC(=O)N3CC(C)C)c1,351.17142,[M-H]-,20.0,val,COc1cccc(C(=O)Nc2ccc3c(c2)CCC(=O)N3CC(C)C)c1 +487746,COc1cccc(C(=O)Nc2ccc3c(c2)CCC(=O)N3CC(C)C)c1,351.17142,[M-H]-,20.0,val,COc1cccc(C(=O)Nc2ccc3c(c2)CCC(=O)N3CC(C)C)c1 +487747,COc1cccc(C(=O)Nc2ccc3c(c2)CCC(=O)N3CC(C)C)c1,351.17142,[M-H]-,60.0,val,COc1cccc(C(=O)Nc2ccc3c(c2)CCC(=O)N3CC(C)C)c1 +487748,COc1cccc(C(=O)Nc2ccc3c(c2)CCC(=O)N3CC(C)C)c1,351.17142,[M-H]-,20.0,val,COc1cccc(C(=O)Nc2ccc3c(c2)CCC(=O)N3CC(C)C)c1 +487749,COc1cccc(C(=O)Nc2ccc3c(c2)CCC(=O)N3CC(C)C)c1,351.17142,[M-H]-,20.0,val,COc1cccc(C(=O)Nc2ccc3c(c2)CCC(=O)N3CC(C)C)c1 +487750,COc1cccc(C(=O)Nc2ccc3c(c2)CCC(=O)N3CC(C)C)c1,351.17142,[M-H]-,60.0,val,COc1cccc(C(=O)Nc2ccc3c(c2)CCC(=O)N3CC(C)C)c1 +487751,COc1cccc(C(=O)Nc2ccc3c(c2)CCC(=O)N3CC(C)C)c1,387.14809,[M+Cl]-,15.0,val,COc1cccc(C(=O)Nc2ccc3c(c2)CCC(=O)N3CC(C)C)c1 +487752,COc1cccc(C(=O)Nc2ccc3c(c2)CCC(=O)N3CC(C)C)c1,387.14809,[M+Cl]-,15.0,val,COc1cccc(C(=O)Nc2ccc3c(c2)CCC(=O)N3CC(C)C)c1 +487753,COc1ccc(CCC(=O)Nc2ccc3c(c2)N(C(C)=O)CCC3)cc1,351.17142,[M-H]-,20.0,val,COc1ccc(CCC(=O)Nc2ccc3c(c2)N(C(C)=O)CCC3)cc1 +487754,COc1ccc(CCC(=O)Nc2ccc3c(c2)N(C(C)=O)CCC3)cc1,351.17142,[M-H]-,20.0,val,COc1ccc(CCC(=O)Nc2ccc3c(c2)N(C(C)=O)CCC3)cc1 +487755,COc1ccc(CCC(=O)Nc2ccc3c(c2)N(C(C)=O)CCC3)cc1,351.17142,[M-H]-,45.0,val,COc1ccc(CCC(=O)Nc2ccc3c(c2)N(C(C)=O)CCC3)cc1 +487756,COc1ccc(CCC(=O)Nc2ccc3c(c2)N(C(C)=O)CCC3)cc1,351.17142,[M-H]-,60.0,val,COc1ccc(CCC(=O)Nc2ccc3c(c2)N(C(C)=O)CCC3)cc1 +487757,COc1ccc(CCC(=O)Nc2ccc3c(c2)N(C(C)=O)CCC3)cc1,351.17142,[M-H]-,20.0,val,COc1ccc(CCC(=O)Nc2ccc3c(c2)N(C(C)=O)CCC3)cc1 +487758,COc1ccc(CCC(=O)Nc2ccc3c(c2)N(C(C)=O)CCC3)cc1,397.1769,[M+FA]-,20.0,val,COc1ccc(CCC(=O)Nc2ccc3c(c2)N(C(C)=O)CCC3)cc1 +487759,COc1ccc(CCC(=O)Nc2ccc3c(c2)N(C(C)=O)CCC3)cc1,397.1769,[M+FA]-,20.0,val,COc1ccc(CCC(=O)Nc2ccc3c(c2)N(C(C)=O)CCC3)cc1 +487760,COc1ccc(CCC(=O)Nc2ccc3c(c2)N(C(C)=O)CCC3)cc1,397.1769,[M+FA]-,60.0,val,COc1ccc(CCC(=O)Nc2ccc3c(c2)N(C(C)=O)CCC3)cc1 +487761,COc1ccc(CCC(=O)Nc2ccc3c(c2)N(C(C)=O)CCC3)cc1,397.1769,[M+FA]-,15.0,val,COc1ccc(CCC(=O)Nc2ccc3c(c2)N(C(C)=O)CCC3)cc1 +487762,COc1ccc(CCC(=O)Nc2ccc3c(c2)N(C(C)=O)CCC3)cc1,397.1769,[M+FA]-,20.0,val,COc1ccc(CCC(=O)Nc2ccc3c(c2)N(C(C)=O)CCC3)cc1 +487763,COc1ccc(N2CC(CNC(=O)CCc3ccccc3)CC2=O)cc1,351.17142,[M-H]-,20.0,val,COc1ccc(N2CC(CNC(=O)CCc3ccccc3)CC2=O)cc1 +487764,COc1ccc(N2CC(CNC(=O)CCc3ccccc3)CC2=O)cc1,351.17142,[M-H]-,20.0,val,COc1ccc(N2CC(CNC(=O)CCc3ccccc3)CC2=O)cc1 +487765,COc1ccc(N2CC(CNC(=O)CCc3ccccc3)CC2=O)cc1,351.17142,[M-H]-,45.0,val,COc1ccc(N2CC(CNC(=O)CCc3ccccc3)CC2=O)cc1 +487766,COc1ccc(N2CC(CNC(=O)CCc3ccccc3)CC2=O)cc1,351.17142,[M-H]-,60.0,val,COc1ccc(N2CC(CNC(=O)CCc3ccccc3)CC2=O)cc1 +487767,COc1ccc(N2CC(CNC(=O)CCc3ccccc3)CC2=O)cc1,351.17142,[M-H]-,20.0,val,COc1ccc(N2CC(CNC(=O)CCc3ccccc3)CC2=O)cc1 +487768,COc1ccc(N2CC(CNC(=O)CCc3ccccc3)CC2=O)cc1,387.14809,[M+Cl]-,20.0,val,COc1ccc(N2CC(CNC(=O)CCc3ccccc3)CC2=O)cc1 +487769,COc1ccc(N2CC(CNC(=O)CCc3ccccc3)CC2=O)cc1,387.14809,[M+Cl]-,15.0,val,COc1ccc(N2CC(CNC(=O)CCc3ccccc3)CC2=O)cc1 +487770,COc1ccc(N2CC(CNC(=O)CCc3ccccc3)CC2=O)cc1,397.1769,[M+FA]-,20.0,val,COc1ccc(N2CC(CNC(=O)CCc3ccccc3)CC2=O)cc1 +487771,COc1ccc(N2CC(CNC(=O)CCc3ccccc3)CC2=O)cc1,397.1769,[M+FA]-,20.0,val,COc1ccc(N2CC(CNC(=O)CCc3ccccc3)CC2=O)cc1 +487772,COc1ccc(N2CC(CNC(=O)CCc3ccccc3)CC2=O)cc1,397.1769,[M+FA]-,15.0,val,COc1ccc(N2CC(CNC(=O)CCc3ccccc3)CC2=O)cc1 +487773,COc1ccc(N2CC(CNC(=O)CCc3ccccc3)CC2=O)cc1,397.1769,[M+FA]-,20.0,val,COc1ccc(N2CC(CNC(=O)CCc3ccccc3)CC2=O)cc1 +487774,COc1ccc(N2CC(CNC(=O)CCc3ccccc3)CC2=O)cc1,397.1769,[M+FA]-,15.0,val,COc1ccc(N2CC(CNC(=O)CCc3ccccc3)CC2=O)cc1 +487775,COc1ccc(N2CC(CNC(=O)CCc3ccccc3)CC2=O)cc1,397.1769,[M+FA]-,60.0,val,COc1ccc(N2CC(CNC(=O)CCc3ccccc3)CC2=O)cc1 +487776,COc1ccc(N2CC(CNC(=O)CCc3ccccc3)CC2=O)cc1,397.1769,[M+FA]-,20.0,val,COc1ccc(N2CC(CNC(=O)CCc3ccccc3)CC2=O)cc1 +487777,COc1ccc(N2CC(CNC(=O)c3ccc(C)c(C)c3)CC2=O)cc1,351.17142,[M-H]-,45.0,val,COc1ccc(N2CC(CNC(=O)c3ccc(C)c(C)c3)CC2=O)cc1 +487778,COc1ccc(N2CC(CNC(=O)c3ccc(C)c(C)c3)CC2=O)cc1,351.17142,[M-H]-,45.0,val,COc1ccc(N2CC(CNC(=O)c3ccc(C)c(C)c3)CC2=O)cc1 +487779,COc1ccc(N2CC(CNC(=O)c3ccc(C)c(C)c3)CC2=O)cc1,351.17142,[M-H]-,45.0,val,COc1ccc(N2CC(CNC(=O)c3ccc(C)c(C)c3)CC2=O)cc1 +487780,COc1ccc(N2CC(CNC(=O)c3ccc(C)c(C)c3)CC2=O)cc1,351.17142,[M-H]-,60.0,val,COc1ccc(N2CC(CNC(=O)c3ccc(C)c(C)c3)CC2=O)cc1 +487781,COc1ccc(N2CC(CNC(=O)c3ccc(C)c(C)c3)CC2=O)cc1,397.1769,[M+FA]-,20.0,val,COc1ccc(N2CC(CNC(=O)c3ccc(C)c(C)c3)CC2=O)cc1 +487782,COc1ccc(N2CC(CNC(=O)c3ccc(C)c(C)c3)CC2=O)cc1,397.1769,[M+FA]-,20.0,val,COc1ccc(N2CC(CNC(=O)c3ccc(C)c(C)c3)CC2=O)cc1 +487783,COc1ccc(N2CC(CNC(=O)c3ccc(C)c(C)c3)CC2=O)cc1,397.1769,[M+FA]-,60.0,val,COc1ccc(N2CC(CNC(=O)c3ccc(C)c(C)c3)CC2=O)cc1 +487784,COc1ccc(N2CC(CNC(=O)c3ccc(C)c(C)c3)CC2=O)cc1,397.1769,[M+FA]-,15.0,val,COc1ccc(N2CC(CNC(=O)c3ccc(C)c(C)c3)CC2=O)cc1 +487785,COc1ccc(N2CC(CNC(=O)c3ccc(C)c(C)c3)CC2=O)cc1,397.1769,[M+FA]-,20.0,val,COc1ccc(N2CC(CNC(=O)c3ccc(C)c(C)c3)CC2=O)cc1 +487786,COc1ccc(N2CC(CNC(=O)c3ccc(C)c(C)c3)CC2=O)cc1,397.1769,[M+FA]-,20.0,val,COc1ccc(N2CC(CNC(=O)c3ccc(C)c(C)c3)CC2=O)cc1 +487787,COc1ccc(N2CC(CNC(=O)c3ccc(C)c(C)c3)CC2=O)cc1,397.1769,[M+FA]-,15.0,val,COc1ccc(N2CC(CNC(=O)c3ccc(C)c(C)c3)CC2=O)cc1 +487788,COc1ccc(N2CC(CNC(=O)c3ccc(C)c(C)c3)CC2=O)cc1,397.1769,[M+FA]-,60.0,val,COc1ccc(N2CC(CNC(=O)c3ccc(C)c(C)c3)CC2=O)cc1 +487789,COc1ccc(N2CC(CNC(=O)c3ccc(C)c(C)c3)CC2=O)cc1,353.18597,[M+H]+,20.0,val,COc1ccc(N2CC(CNC(=O)c3ccc(C)c(C)c3)CC2=O)cc1 +487790,COc1ccc(N2CC(CNC(=O)c3ccc(C)c(C)c3)CC2=O)cc1,353.18597,[M+H]+,20.0,val,COc1ccc(N2CC(CNC(=O)c3ccc(C)c(C)c3)CC2=O)cc1 +487791,COc1ccc(N2CC(CNC(=O)c3ccc(C)c(C)c3)CC2=O)cc1,353.18597,[M+H]+,60.0,val,COc1ccc(N2CC(CNC(=O)c3ccc(C)c(C)c3)CC2=O)cc1 +487792,COc1ccc(N2CC(CNC(=O)c3ccc(C)c(C)c3)CC2=O)cc1,353.18597,[M+H]+,30.0,val,COc1ccc(N2CC(CNC(=O)c3ccc(C)c(C)c3)CC2=O)cc1 +487793,COc1ccc(N2CC(CNC(=O)c3ccc(C)c(C)c3)CC2=O)cc1,353.18597,[M+H]+,20.0,val,COc1ccc(N2CC(CNC(=O)c3ccc(C)c(C)c3)CC2=O)cc1 +487794,COc1ccc(N2CC(CNC(=O)c3ccc(C)c(C)c3)CC2=O)cc1,353.18597,[M+H]+,30.0,val,COc1ccc(N2CC(CNC(=O)c3ccc(C)c(C)c3)CC2=O)cc1 +487795,COc1ccc(N2CC(CNC(=O)c3ccc(C)c(C)c3)CC2=O)cc1,353.18597,[M+H]+,60.0,val,COc1ccc(N2CC(CNC(=O)c3ccc(C)c(C)c3)CC2=O)cc1 +487796,COc1ccc(N2CC(CNC(=O)c3ccc(C)c(C)c3)CC2=O)cc1,353.18597,[M+H]+,20.0,val,COc1ccc(N2CC(CNC(=O)c3ccc(C)c(C)c3)CC2=O)cc1 +487797,COc1cccc(C(=O)Nc2ccc3c(c2)CCC(=O)N3CC(C)C)c1,353.18597,[M+H]+,20.0,val,COc1cccc(C(=O)Nc2ccc3c(c2)CCC(=O)N3CC(C)C)c1 +487798,COc1cccc(C(=O)Nc2ccc3c(c2)CCC(=O)N3CC(C)C)c1,353.18597,[M+H]+,20.0,val,COc1cccc(C(=O)Nc2ccc3c(c2)CCC(=O)N3CC(C)C)c1 +487799,COc1cccc(C(=O)Nc2ccc3c(c2)CCC(=O)N3CC(C)C)c1,353.18597,[M+H]+,45.0,val,COc1cccc(C(=O)Nc2ccc3c(c2)CCC(=O)N3CC(C)C)c1 +487800,COc1cccc(C(=O)Nc2ccc3c(c2)CCC(=O)N3CC(C)C)c1,353.18597,[M+H]+,60.0,val,COc1cccc(C(=O)Nc2ccc3c(c2)CCC(=O)N3CC(C)C)c1 +487801,COc1cccc(C(=O)Nc2ccc3c(c2)CCC(=O)N3CC(C)C)c1,353.18597,[M+H]+,20.0,val,COc1cccc(C(=O)Nc2ccc3c(c2)CCC(=O)N3CC(C)C)c1 +487802,COc1cccc(C(=O)Nc2ccc3c(c2)CCC(=O)N3CC(C)C)c1,353.18597,[M+H]+,60.0,val,COc1cccc(C(=O)Nc2ccc3c(c2)CCC(=O)N3CC(C)C)c1 +487803,COc1cccc(C(=O)Nc2ccc3c(c2)CCC(=O)N3CC(C)C)c1,353.18597,[M+H]+,45.0,val,COc1cccc(C(=O)Nc2ccc3c(c2)CCC(=O)N3CC(C)C)c1 +487804,COc1cccc(C(=O)Nc2ccc3c(c2)CCC(=O)N3CC(C)C)c1,353.18597,[M+H]+,20.0,val,COc1cccc(C(=O)Nc2ccc3c(c2)CCC(=O)N3CC(C)C)c1 +487805,COc1ccc(CCC(=O)Nc2ccc3c(c2)N(C(C)=O)CCC3)cc1,353.18597,[M+H]+,20.0,val,COc1ccc(CCC(=O)Nc2ccc3c(c2)N(C(C)=O)CCC3)cc1 +487806,COc1ccc(CCC(=O)Nc2ccc3c(c2)N(C(C)=O)CCC3)cc1,353.18597,[M+H]+,20.0,val,COc1ccc(CCC(=O)Nc2ccc3c(c2)N(C(C)=O)CCC3)cc1 +487807,COc1ccc(CCC(=O)Nc2ccc3c(c2)N(C(C)=O)CCC3)cc1,353.18597,[M+H]+,60.0,val,COc1ccc(CCC(=O)Nc2ccc3c(c2)N(C(C)=O)CCC3)cc1 +487808,COc1ccc(CCC(=O)Nc2ccc3c(c2)N(C(C)=O)CCC3)cc1,353.18597,[M+H]+,30.0,val,COc1ccc(CCC(=O)Nc2ccc3c(c2)N(C(C)=O)CCC3)cc1 +487809,COc1ccc(CCC(=O)Nc2ccc3c(c2)N(C(C)=O)CCC3)cc1,353.18597,[M+H]+,20.0,val,COc1ccc(CCC(=O)Nc2ccc3c(c2)N(C(C)=O)CCC3)cc1 +487810,COc1ccc(CCC(=O)Nc2ccc3c(c2)N(C(C)=O)CCC3)cc1,353.18597,[M+H]+,60.0,val,COc1ccc(CCC(=O)Nc2ccc3c(c2)N(C(C)=O)CCC3)cc1 +487811,COc1ccc(CCC(=O)Nc2ccc3c(c2)N(C(C)=O)CCC3)cc1,353.18597,[M+H]+,30.0,val,COc1ccc(CCC(=O)Nc2ccc3c(c2)N(C(C)=O)CCC3)cc1 +487812,COc1ccc(CCC(=O)Nc2ccc3c(c2)N(C(C)=O)CCC3)cc1,353.18597,[M+H]+,20.0,val,COc1ccc(CCC(=O)Nc2ccc3c(c2)N(C(C)=O)CCC3)cc1 +487813,COc1ccc(N2CC(CNC(=O)CCc3ccccc3)CC2=O)cc1,353.18597,[M+H]+,20.0,val,COc1ccc(N2CC(CNC(=O)CCc3ccccc3)CC2=O)cc1 +487814,COc1ccc(N2CC(CNC(=O)CCc3ccccc3)CC2=O)cc1,353.18597,[M+H]+,20.0,val,COc1ccc(N2CC(CNC(=O)CCc3ccccc3)CC2=O)cc1 +487815,COc1ccc(N2CC(CNC(=O)CCc3ccccc3)CC2=O)cc1,353.18597,[M+H]+,60.0,val,COc1ccc(N2CC(CNC(=O)CCc3ccccc3)CC2=O)cc1 +487816,COc1ccc(N2CC(CNC(=O)CCc3ccccc3)CC2=O)cc1,353.18597,[M+H]+,30.0,val,COc1ccc(N2CC(CNC(=O)CCc3ccccc3)CC2=O)cc1 +487817,COc1ccc(N2CC(CNC(=O)CCc3ccccc3)CC2=O)cc1,353.18597,[M+H]+,20.0,val,COc1ccc(N2CC(CNC(=O)CCc3ccccc3)CC2=O)cc1 +487818,COc1cc(CN2CCCC(c3nc4ccccc4o3)C2)cc(OC)c1,353.18597,[M+H]+,45.0,val,COc1cc(CN2CCCC(c3nc4ccccc4o3)C2)cc(OC)c1 +487819,COc1cc(CN2CCCC(c3nc4ccccc4o3)C2)cc(OC)c1,353.18597,[M+H]+,45.0,val,COc1cc(CN2CCCC(c3nc4ccccc4o3)C2)cc(OC)c1 +487820,COc1cc(CN2CCCC(c3nc4ccccc4o3)C2)cc(OC)c1,353.18597,[M+H]+,45.0,val,COc1cc(CN2CCCC(c3nc4ccccc4o3)C2)cc(OC)c1 +487821,COc1cc(CN2CCCC(c3nc4ccccc4o3)C2)cc(OC)c1,353.18597,[M+H]+,20.0,val,COc1cc(CN2CCCC(c3nc4ccccc4o3)C2)cc(OC)c1 +487822,COc1cc(CN2CCCC(c3nc4ccccc4o3)C2)cc(OC)c1,353.18597,[M+H]+,60.0,val,COc1cc(CN2CCCC(c3nc4ccccc4o3)C2)cc(OC)c1 +487823,COc1cc(CN2CCCC(c3nc4ccccc4o3)C2)cc(OC)c1,353.18597,[M+H]+,60.0,val,COc1cc(CN2CCCC(c3nc4ccccc4o3)C2)cc(OC)c1 +487824,COc1cc(CN2CCCC(c3nc4ccccc4o3)C2)cc(OC)c1,353.18597,[M+H]+,45.0,val,COc1cc(CN2CCCC(c3nc4ccccc4o3)C2)cc(OC)c1 +487825,COc1cc(CN2CCCC(c3nc4ccccc4o3)C2)cc(OC)c1,353.18597,[M+H]+,20.0,val,COc1cc(CN2CCCC(c3nc4ccccc4o3)C2)cc(OC)c1 +487826,O=C(NCC1CCN(CCc2ccccc2)C1)c1ccc(-n2cnnn2)cc1,375.19388,[M-H]-,20.0,val,O=C(NCC1CCN(CCc2ccccc2)C1)c1ccc(-n2cnnn2)cc1 +487827,O=C(NCC1CCN(CCc2ccccc2)C1)c1ccc(-n2cnnn2)cc1,375.19388,[M-H]-,20.0,val,O=C(NCC1CCN(CCc2ccccc2)C1)c1ccc(-n2cnnn2)cc1 +487828,O=C(NCC1CCN(CCc2ccccc2)C1)c1ccc(-n2cnnn2)cc1,375.19388,[M-H]-,60.0,val,O=C(NCC1CCN(CCc2ccccc2)C1)c1ccc(-n2cnnn2)cc1 +487829,O=C(NCC1CCN(CCc2ccccc2)C1)c1ccc(-n2cnnn2)cc1,375.19388,[M-H]-,30.0,val,O=C(NCC1CCN(CCc2ccccc2)C1)c1ccc(-n2cnnn2)cc1 +487830,O=C(NCC1CCN(CCc2ccccc2)C1)c1ccc(-n2cnnn2)cc1,375.19388,[M-H]-,20.0,val,O=C(NCC1CCN(CCc2ccccc2)C1)c1ccc(-n2cnnn2)cc1 +487831,O=C(NCC1CCN(CCc2ccccc2)C1)c1ccc(-n2cnnn2)cc1,421.19936,[M+FA]-,20.0,val,O=C(NCC1CCN(CCc2ccccc2)C1)c1ccc(-n2cnnn2)cc1 +487832,O=C(NCC1CCN(CCc2ccccc2)C1)c1ccc(-n2cnnn2)cc1,421.19936,[M+FA]-,20.0,val,O=C(NCC1CCN(CCc2ccccc2)C1)c1ccc(-n2cnnn2)cc1 +487833,O=C(NCC1CCN(CCc2ccccc2)C1)c1ccc(-n2cnnn2)cc1,421.19936,[M+FA]-,60.0,val,O=C(NCC1CCN(CCc2ccccc2)C1)c1ccc(-n2cnnn2)cc1 +487834,O=C(NCC1CCN(CCc2ccccc2)C1)c1ccc(-n2cnnn2)cc1,421.19936,[M+FA]-,15.0,val,O=C(NCC1CCN(CCc2ccccc2)C1)c1ccc(-n2cnnn2)cc1 +487835,O=C(NCC1CCN(CCc2ccccc2)C1)c1ccc(-n2cnnn2)cc1,421.19936,[M+FA]-,20.0,val,O=C(NCC1CCN(CCc2ccccc2)C1)c1ccc(-n2cnnn2)cc1 +487836,O=C(NCC1CCN(CCc2ccccc2)C1)c1ccc(-n2cnnn2)cc1,341.18732,[M+H-2H2O]+,20.0,val,O=C(NCC1CCN(CCc2ccccc2)C1)c1ccc(-n2cnnn2)cc1 +487837,O=C(NCC1CCN(CCc2ccccc2)C1)c1ccc(-n2cnnn2)cc1,341.18732,[M+H-2H2O]+,20.0,val,O=C(NCC1CCN(CCc2ccccc2)C1)c1ccc(-n2cnnn2)cc1 +487838,O=C(NCC1CCN(CCc2ccccc2)C1)c1ccc(-n2cnnn2)cc1,341.18732,[M+H-2H2O]+,60.0,val,O=C(NCC1CCN(CCc2ccccc2)C1)c1ccc(-n2cnnn2)cc1 +487839,O=C(NCC1CCN(CCc2ccccc2)C1)c1ccc(-n2cnnn2)cc1,341.18732,[M+H-2H2O]+,20.0,val,O=C(NCC1CCN(CCc2ccccc2)C1)c1ccc(-n2cnnn2)cc1 +487840,O=C(NCC1CCN(CCc2ccccc2)C1)c1ccc(-n2cnnn2)cc1,341.18732,[M+H-2H2O]+,60.0,val,O=C(NCC1CCN(CCc2ccccc2)C1)c1ccc(-n2cnnn2)cc1 +487841,O=C(NCC1CCN(CCc2ccccc2)C1)c1ccc(-n2cnnn2)cc1,341.18732,[M+H-2H2O]+,20.0,val,O=C(NCC1CCN(CCc2ccccc2)C1)c1ccc(-n2cnnn2)cc1 +487842,O=C(NCC1CCN(CCc2ccccc2)C1)c1ccc(-n2cnnn2)cc1,377.20844,[M+H]+,20.0,val,O=C(NCC1CCN(CCc2ccccc2)C1)c1ccc(-n2cnnn2)cc1 +487843,O=C(NCC1CCN(CCc2ccccc2)C1)c1ccc(-n2cnnn2)cc1,377.20844,[M+H]+,20.0,val,O=C(NCC1CCN(CCc2ccccc2)C1)c1ccc(-n2cnnn2)cc1 +487844,O=C(NCC1CCN(CCc2ccccc2)C1)c1ccc(-n2cnnn2)cc1,377.20844,[M+H]+,60.0,val,O=C(NCC1CCN(CCc2ccccc2)C1)c1ccc(-n2cnnn2)cc1 +487845,O=C(NCC1CCN(CCc2ccccc2)C1)c1ccc(-n2cnnn2)cc1,377.20844,[M+H]+,15.0,val,O=C(NCC1CCN(CCc2ccccc2)C1)c1ccc(-n2cnnn2)cc1 +487846,O=C(NCC1CCN(CCc2ccccc2)C1)c1ccc(-n2cnnn2)cc1,377.20844,[M+H]+,20.0,val,O=C(NCC1CCN(CCc2ccccc2)C1)c1ccc(-n2cnnn2)cc1 +487847,CC(C)c1nccc(N2CCN(c3cc(=O)[nH]nc3-c3ccccc3)CC2)n1,377.20844,[M+H]+,20.0,val,CC(C)c1nccc(N2CCN(c3cc(=O)[nH]nc3-c3ccccc3)CC2)n1 +487848,CC(C)c1nccc(N2CCN(c3cc(=O)[nH]nc3-c3ccccc3)CC2)n1,377.20844,[M+H]+,20.0,val,CC(C)c1nccc(N2CCN(c3cc(=O)[nH]nc3-c3ccccc3)CC2)n1 +487849,CC(C)c1nccc(N2CCN(c3cc(=O)[nH]nc3-c3ccccc3)CC2)n1,377.20844,[M+H]+,60.0,val,CC(C)c1nccc(N2CCN(c3cc(=O)[nH]nc3-c3ccccc3)CC2)n1 +487850,CC(C)c1nccc(N2CCN(c3cc(=O)[nH]nc3-c3ccccc3)CC2)n1,377.20844,[M+H]+,20.0,val,CC(C)c1nccc(N2CCN(c3cc(=O)[nH]nc3-c3ccccc3)CC2)n1 +487851,CC(C)c1nccc(N2CCN(c3cc(=O)[nH]nc3-c3ccccc3)CC2)n1,377.20844,[M+H]+,45.0,val,CC(C)c1nccc(N2CCN(c3cc(=O)[nH]nc3-c3ccccc3)CC2)n1 +487852,CC(C)c1nccc(N2CCN(c3cc(=O)[nH]nc3-c3ccccc3)CC2)n1,377.20844,[M+H]+,60.0,val,CC(C)c1nccc(N2CCN(c3cc(=O)[nH]nc3-c3ccccc3)CC2)n1 +487853,CC(C)c1nccc(N2CCN(c3cc(=O)[nH]nc3-c3ccccc3)CC2)n1,377.20844,[M+H]+,20.0,val,CC(C)c1nccc(N2CCN(c3cc(=O)[nH]nc3-c3ccccc3)CC2)n1 +487854,CC(C)c1nccc(N2CCN(c3cc(=O)[nH]nc3-c3ccccc3)CC2)n1,377.20844,[M+H]+,45.0,val,CC(C)c1nccc(N2CCN(c3cc(=O)[nH]nc3-c3ccccc3)CC2)n1 +487855,CCCNc1nn2c(-c3cc4c(cc3)n(C3CCCCO3)nc4)cnc2cc1,377.20844,[M+H]+,20.0,val,CCCNc1ccc2ncc(-c3ccc4c(cnn4C4CCCCO4)c3)n2n1 +487856,CCCNc1nn2c(-c3cc4c(cc3)n(C3CCCCO3)nc4)cnc2cc1,377.20844,[M+H]+,20.0,val,CCCNc1ccc2ncc(-c3ccc4c(cnn4C4CCCCO4)c3)n2n1 +487857,CCCNc1nn2c(-c3cc4c(cc3)n(C3CCCCO3)nc4)cnc2cc1,377.20844,[M+H]+,60.0,val,CCCNc1ccc2ncc(-c3ccc4c(cnn4C4CCCCO4)c3)n2n1 +487858,CCCNc1nn2c(-c3cc4c(cc3)n(C3CCCCO3)nc4)cnc2cc1,377.20844,[M+H]+,20.0,val,CCCNc1ccc2ncc(-c3ccc4c(cnn4C4CCCCO4)c3)n2n1 +487859,CCCNc1nn2c(-c3cc4c(cc3)n(C3CCCCO3)nc4)cnc2cc1,377.20844,[M+H]+,45.0,val,CCCNc1ccc2ncc(-c3ccc4c(cnn4C4CCCCO4)c3)n2n1 +487860,CCCNc1nn2c(-c3cc4c(cc3)n(C3CCCCO3)nc4)cnc2cc1,377.20844,[M+H]+,60.0,val,CCCNc1ccc2ncc(-c3ccc4c(cnn4C4CCCCO4)c3)n2n1 +487861,CCCNc1nn2c(-c3cc4c(cc3)n(C3CCCCO3)nc4)cnc2cc1,377.20844,[M+H]+,20.0,val,CCCNc1ccc2ncc(-c3ccc4c(cnn4C4CCCCO4)c3)n2n1 +487862,CCCNc1nn2c(-c3cc4c(cc3)n(C3CCCCO3)nc4)cnc2cc1,377.20844,[M+H]+,45.0,val,CCCNc1ccc2ncc(-c3ccc4c(cnn4C4CCCCO4)c3)n2n1 +487863,COc1cccc(Nc2nc(N3CCCC3)nc(Nc3cccc(C)c3)n2)c1,377.20844,[M+H]+,20.0,val,COc1cccc(Nc2nc(Nc3cccc(C)c3)nc(N3CCCC3)n2)c1 +487864,COc1cccc(Nc2nc(N3CCCC3)nc(Nc3cccc(C)c3)n2)c1,377.20844,[M+H]+,20.0,val,COc1cccc(Nc2nc(Nc3cccc(C)c3)nc(N3CCCC3)n2)c1 +487865,COc1cccc(Nc2nc(N3CCCC3)nc(Nc3cccc(C)c3)n2)c1,377.20844,[M+H]+,60.0,val,COc1cccc(Nc2nc(Nc3cccc(C)c3)nc(N3CCCC3)n2)c1 +487866,COc1cccc(Nc2nc(N3CCCC3)nc(Nc3cccc(C)c3)n2)c1,377.20844,[M+H]+,20.0,val,COc1cccc(Nc2nc(Nc3cccc(C)c3)nc(N3CCCC3)n2)c1 +487867,COc1cccc(Nc2nc(N3CCCC3)nc(Nc3cccc(C)c3)n2)c1,377.20844,[M+H]+,60.0,val,COc1cccc(Nc2nc(Nc3cccc(C)c3)nc(N3CCCC3)n2)c1 +487868,COc1cccc(Nc2nc(N3CCCC3)nc(Nc3cccc(C)c3)n2)c1,377.20844,[M+H]+,20.0,val,COc1cccc(Nc2nc(Nc3cccc(C)c3)nc(N3CCCC3)n2)c1 +487869,Cc1ccccc1Nc1nc(Nc2ccccc2C)nc(N2CCOCC2)n1,377.20844,[M+H]+,20.0,val,Cc1ccccc1Nc1nc(Nc2ccccc2C)nc(N2CCOCC2)n1 +487870,Cc1ccccc1Nc1nc(Nc2ccccc2C)nc(N2CCOCC2)n1,377.20844,[M+H]+,20.0,val,Cc1ccccc1Nc1nc(Nc2ccccc2C)nc(N2CCOCC2)n1 +487871,Cc1ccccc1Nc1nc(Nc2ccccc2C)nc(N2CCOCC2)n1,377.20844,[M+H]+,60.0,val,Cc1ccccc1Nc1nc(Nc2ccccc2C)nc(N2CCOCC2)n1 +487872,Cc1ccccc1Nc1nc(Nc2ccccc2C)nc(N2CCOCC2)n1,377.20844,[M+H]+,20.0,val,Cc1ccccc1Nc1nc(Nc2ccccc2C)nc(N2CCOCC2)n1 +487873,Cc1ccccc1Nc1nc(Nc2ccccc2C)nc(N2CCOCC2)n1,377.20844,[M+H]+,60.0,val,Cc1ccccc1Nc1nc(Nc2ccccc2C)nc(N2CCOCC2)n1 +487874,Cc1ccccc1Nc1nc(Nc2ccccc2C)nc(N2CCOCC2)n1,377.20844,[M+H]+,20.0,val,Cc1ccccc1Nc1nc(Nc2ccccc2C)nc(N2CCOCC2)n1 +487875,CCCNc1ccc2ncc(-c3ccc4c(cnn4C4CCCCO4)c3)n2n1,421.19936,[M+FA]-,60.0,val,CCCNc1ccc2ncc(-c3ccc4c(cnn4C4CCCCO4)c3)n2n1 +487876,CCCNc1ccc2ncc(-c3ccc4c(cnn4C4CCCCO4)c3)n2n1,421.19936,[M+FA]-,15.0,val,CCCNc1ccc2ncc(-c3ccc4c(cnn4C4CCCCO4)c3)n2n1 +487877,CCCNc1ccc2ncc(-c3ccc4c(cnn4C4CCCCO4)c3)n2n1,421.19936,[M+FA]-,20.0,val,CCCNc1ccc2ncc(-c3ccc4c(cnn4C4CCCCO4)c3)n2n1 +487878,CCCNc1ccc2ncc(-c3ccc4c(cnn4C4CCCCO4)c3)n2n1,377.20844,[M+H]+,20.0,val,CCCNc1ccc2ncc(-c3ccc4c(cnn4C4CCCCO4)c3)n2n1 +487879,CCCNc1ccc2ncc(-c3ccc4c(cnn4C4CCCCO4)c3)n2n1,377.20844,[M+H]+,20.0,val,CCCNc1ccc2ncc(-c3ccc4c(cnn4C4CCCCO4)c3)n2n1 +487880,CCCNc1ccc2ncc(-c3ccc4c(cnn4C4CCCCO4)c3)n2n1,377.20844,[M+H]+,45.0,val,CCCNc1ccc2ncc(-c3ccc4c(cnn4C4CCCCO4)c3)n2n1 +487881,CCCNc1ccc2ncc(-c3ccc4c(cnn4C4CCCCO4)c3)n2n1,377.20844,[M+H]+,60.0,val,CCCNc1ccc2ncc(-c3ccc4c(cnn4C4CCCCO4)c3)n2n1 +487882,CCCNc1ccc2ncc(-c3ccc4c(cnn4C4CCCCO4)c3)n2n1,377.20844,[M+H]+,20.0,val,CCCNc1ccc2ncc(-c3ccc4c(cnn4C4CCCCO4)c3)n2n1 +487883,CCCNc1ccc2ncc(-c3ccc4c(cnn4C4CCCCO4)c3)n2n1,377.20844,[M+H]+,45.0,val,CCCNc1ccc2ncc(-c3ccc4c(cnn4C4CCCCO4)c3)n2n1 +487884,CCCNc1ccc2ncc(-c3ccc4c(cnn4C4CCCCO4)c3)n2n1,377.20844,[M+H]+,20.0,val,CCCNc1ccc2ncc(-c3ccc4c(cnn4C4CCCCO4)c3)n2n1 +487885,CCCNc1ccc2ncc(-c3ccc4c(cnn4C4CCCCO4)c3)n2n1,377.20844,[M+H]+,60.0,val,CCCNc1ccc2ncc(-c3ccc4c(cnn4C4CCCCO4)c3)n2n1 +487886,Cc1cc(C)c2c(N3CCCCC3)nc(C(=O)NCc3cccnc3)nc2n1,377.20844,[M+H]+,20.0,val,Cc1cc(C)c2c(N3CCCCC3)nc(C(=O)NCc3cccnc3)nc2n1 +487887,Cc1cc(C)c2c(N3CCCCC3)nc(C(=O)NCc3cccnc3)nc2n1,377.20844,[M+H]+,20.0,val,Cc1cc(C)c2c(N3CCCCC3)nc(C(=O)NCc3cccnc3)nc2n1 +487888,Cc1cc(C)c2c(N3CCCCC3)nc(C(=O)NCc3cccnc3)nc2n1,377.20844,[M+H]+,60.0,val,Cc1cc(C)c2c(N3CCCCC3)nc(C(=O)NCc3cccnc3)nc2n1 +487889,Cc1cc(C)c2c(N3CCCCC3)nc(C(=O)NCc3cccnc3)nc2n1,377.20844,[M+H]+,20.0,val,Cc1cc(C)c2c(N3CCCCC3)nc(C(=O)NCc3cccnc3)nc2n1 +487890,Cc1cc(C)c2c(N3CCCCC3)nc(C(=O)NCc3cccnc3)nc2n1,377.20844,[M+H]+,60.0,val,Cc1cc(C)c2c(N3CCCCC3)nc(C(=O)NCc3cccnc3)nc2n1 +487891,Cc1cc(C)c2c(N3CCCCC3)nc(C(=O)NCc3cccnc3)nc2n1,377.20844,[M+H]+,20.0,val,Cc1cc(C)c2c(N3CCCCC3)nc(C(=O)NCc3cccnc3)nc2n1 +487892,COc1ccccc1-c1c(C)nn2c(NCCCn3ccnc3)cc(C)nc12,377.20844,[M+H]+,20.0,val,COc1ccccc1-c1c(C)nn2c(NCCCn3ccnc3)cc(C)nc12 +487893,COc1ccccc1-c1c(C)nn2c(NCCCn3ccnc3)cc(C)nc12,377.20844,[M+H]+,20.0,val,COc1ccccc1-c1c(C)nn2c(NCCCn3ccnc3)cc(C)nc12 +487894,COc1ccccc1-c1c(C)nn2c(NCCCn3ccnc3)cc(C)nc12,377.20844,[M+H]+,45.0,val,COc1ccccc1-c1c(C)nn2c(NCCCn3ccnc3)cc(C)nc12 +487895,COc1ccccc1-c1c(C)nn2c(NCCCn3ccnc3)cc(C)nc12,377.20844,[M+H]+,60.0,val,COc1ccccc1-c1c(C)nn2c(NCCCn3ccnc3)cc(C)nc12 +487896,COc1ccccc1-c1c(C)nn2c(NCCCn3ccnc3)cc(C)nc12,377.20844,[M+H]+,20.0,val,COc1ccccc1-c1c(C)nn2c(NCCCn3ccnc3)cc(C)nc12 +487897,COc1ccccc1-c1c(C)nn2c(NCCCn3ccnc3)cc(C)nc12,377.20844,[M+H]+,45.0,val,COc1ccccc1-c1c(C)nn2c(NCCCn3ccnc3)cc(C)nc12 +487898,COc1ccccc1-c1c(C)nn2c(NCCCn3ccnc3)cc(C)nc12,377.20844,[M+H]+,20.0,val,COc1ccccc1-c1c(C)nn2c(NCCCn3ccnc3)cc(C)nc12 +487899,COc1ccccc1-c1c(C)nn2c(NCCCn3ccnc3)cc(C)nc12,377.20844,[M+H]+,60.0,val,COc1ccccc1-c1c(C)nn2c(NCCCn3ccnc3)cc(C)nc12 +487900,O=C(c1nnc(-c2csc(S(=O)(=O)N3CCN(c4ccccn4)CC3)c2)o1)N1CCCCC1,489.13732,[M+H]+,20.0,val,O=C(c1nnc(-c2csc(S(=O)(=O)N3CCN(c4ccccn4)CC3)c2)o1)N1CCCCC1 +487901,O=C(c1nnc(-c2csc(S(=O)(=O)N3CCN(c4ccccn4)CC3)c2)o1)N1CCCCC1,489.13732,[M+H]+,20.0,val,O=C(c1nnc(-c2csc(S(=O)(=O)N3CCN(c4ccccn4)CC3)c2)o1)N1CCCCC1 +487902,O=C(c1nnc(-c2csc(S(=O)(=O)N3CCN(c4ccccn4)CC3)c2)o1)N1CCCCC1,489.13732,[M+H]+,45.0,val,O=C(c1nnc(-c2csc(S(=O)(=O)N3CCN(c4ccccn4)CC3)c2)o1)N1CCCCC1 +487903,O=C(c1nnc(-c2csc(S(=O)(=O)N3CCN(c4ccccn4)CC3)c2)o1)N1CCCCC1,489.13732,[M+H]+,60.0,val,O=C(c1nnc(-c2csc(S(=O)(=O)N3CCN(c4ccccn4)CC3)c2)o1)N1CCCCC1 +487904,O=C(c1nnc(-c2csc(S(=O)(=O)N3CCN(c4ccccn4)CC3)c2)o1)N1CCCCC1,489.13732,[M+H]+,20.0,val,O=C(c1nnc(-c2csc(S(=O)(=O)N3CCN(c4ccccn4)CC3)c2)o1)N1CCCCC1 +487905,O=C(c1nnc(-c2csc(S(=O)(=O)N3CCN(c4ccccn4)CC3)c2)o1)N1CCCCC1,489.13732,[M+H]+,45.0,val,O=C(c1nnc(-c2csc(S(=O)(=O)N3CCN(c4ccccn4)CC3)c2)o1)N1CCCCC1 +487906,O=C(c1nnc(-c2csc(S(=O)(=O)N3CCN(c4ccccn4)CC3)c2)o1)N1CCCCC1,489.13732,[M+H]+,60.0,val,O=C(c1nnc(-c2csc(S(=O)(=O)N3CCN(c4ccccn4)CC3)c2)o1)N1CCCCC1 +487907,O=C(c1nnc(-c2csc(S(=O)(=O)N3CCN(c4ccccn4)CC3)c2)o1)N1CCCCC1,489.13732,[M+H]+,20.0,val,O=C(c1nnc(-c2csc(S(=O)(=O)N3CCN(c4ccccn4)CC3)c2)o1)N1CCCCC1 +487908,CC(C)CC(NC(=O)c1ccc(Cl)cc1)C(=O)NCCC(=O)O/N=C(\N)c1cccs1,447.12522,[M+H-H2O]+,20.0,val,CC(C)CC(NC(=O)c1ccc(Cl)cc1)C(=O)NCCC(=O)O/N=C(\N)c1cccs1 +487909,CC(C)CC(NC(=O)c1ccc(Cl)cc1)C(=O)NCCC(=O)O/N=C(\N)c1cccs1,447.12522,[M+H-H2O]+,20.0,val,CC(C)CC(NC(=O)c1ccc(Cl)cc1)C(=O)NCCC(=O)O/N=C(\N)c1cccs1 +487910,CC(C)CC(NC(=O)c1ccc(Cl)cc1)C(=O)NCCC(=O)O/N=C(\N)c1cccs1,447.12522,[M+H-H2O]+,60.0,val,CC(C)CC(NC(=O)c1ccc(Cl)cc1)C(=O)NCCC(=O)O/N=C(\N)c1cccs1 +487911,CC(C)CC(NC(=O)c1ccc(Cl)cc1)C(=O)NCCC(=O)O/N=C(\N)c1cccs1,447.12522,[M+H-H2O]+,15.0,val,CC(C)CC(NC(=O)c1ccc(Cl)cc1)C(=O)NCCC(=O)O/N=C(\N)c1cccs1 +487912,CC(C)CC(NC(=O)c1ccc(Cl)cc1)C(=O)NCCC(=O)O/N=C(\N)c1cccs1,447.12522,[M+H-H2O]+,20.0,val,CC(C)CC(NC(=O)c1ccc(Cl)cc1)C(=O)NCCC(=O)O/N=C(\N)c1cccs1 +487913,CC(C)CC(NC(=O)c1ccc(Cl)cc1)C(=O)NCCC(=O)O/N=C(\N)c1cccs1,465.13578,[M+H]+,15.0,val,CC(C)CC(NC(=O)c1ccc(Cl)cc1)C(=O)NCCC(=O)O/N=C(\N)c1cccs1 +487914,CC(C)CC(NC(=O)c1ccc(Cl)cc1)C(=O)NCCC(=O)O/N=C(\N)c1cccs1,465.13578,[M+H]+,15.0,val,CC(C)CC(NC(=O)c1ccc(Cl)cc1)C(=O)NCCC(=O)O/N=C(\N)c1cccs1 +487915,CC(C)CC(NC(=O)c1ccc(Cl)cc1)C(=O)NCCC(=O)O/N=C(\N)c1cccs1,465.13578,[M+H]+,60.0,val,CC(C)CC(NC(=O)c1ccc(Cl)cc1)C(=O)NCCC(=O)O/N=C(\N)c1cccs1 +487916,CC(C)CC(NC(=O)c1ccc(Cl)cc1)C(=O)NCCC(=O)O/N=C(\N)c1cccs1,465.13578,[M+H]+,20.0,val,CC(C)CC(NC(=O)c1ccc(Cl)cc1)C(=O)NCCC(=O)O/N=C(\N)c1cccs1 +487917,CC(C)CC(NC(=O)c1ccc(Cl)cc1)C(=O)NCCC(=O)O/N=C(\N)c1cccs1,465.13578,[M+H]+,15.0,val,CC(C)CC(NC(=O)c1ccc(Cl)cc1)C(=O)NCCC(=O)O/N=C(\N)c1cccs1 +487918,FC(F)(F)c1nc(N2CCN(Cc3ccccc3)CC2)nc2c1CCCCC2,391.21041,[M+H]+,20.0,val,FC(F)(F)c1nc(N2CCN(Cc3ccccc3)CC2)nc2c1CCCCC2 +487919,FC(F)(F)c1nc(N2CCN(Cc3ccccc3)CC2)nc2c1CCCCC2,391.21041,[M+H]+,20.0,val,FC(F)(F)c1nc(N2CCN(Cc3ccccc3)CC2)nc2c1CCCCC2 +487920,FC(F)(F)c1nc(N2CCN(Cc3ccccc3)CC2)nc2c1CCCCC2,391.21041,[M+H]+,60.0,val,FC(F)(F)c1nc(N2CCN(Cc3ccccc3)CC2)nc2c1CCCCC2 +487921,FC(F)(F)c1nc(N2CCN(Cc3ccccc3)CC2)nc2c1CCCCC2,391.21041,[M+H]+,30.0,val,FC(F)(F)c1nc(N2CCN(Cc3ccccc3)CC2)nc2c1CCCCC2 +487922,FC(F)(F)c1nc(N2CCN(Cc3ccccc3)CC2)nc2c1CCCCC2,391.21041,[M+H]+,20.0,val,FC(F)(F)c1nc(N2CCN(Cc3ccccc3)CC2)nc2c1CCCCC2 +487923,Cc1nc(-c2cc(S(=O)(=O)N3CCN(c4cccc(C)c4C)CC3)c(C)s2)cs1,448.11817,[M+H]+,20.0,val,Cc1nc(-c2cc(S(=O)(=O)N3CCN(c4cccc(C)c4C)CC3)c(C)s2)cs1 +487924,Cc1nc(-c2cc(S(=O)(=O)N3CCN(c4cccc(C)c4C)CC3)c(C)s2)cs1,448.11817,[M+H]+,20.0,val,Cc1nc(-c2cc(S(=O)(=O)N3CCN(c4cccc(C)c4C)CC3)c(C)s2)cs1 +487925,Cc1nc(-c2cc(S(=O)(=O)N3CCN(c4cccc(C)c4C)CC3)c(C)s2)cs1,448.11817,[M+H]+,45.0,val,Cc1nc(-c2cc(S(=O)(=O)N3CCN(c4cccc(C)c4C)CC3)c(C)s2)cs1 +487926,Cc1nc(-c2cc(S(=O)(=O)N3CCN(c4cccc(C)c4C)CC3)c(C)s2)cs1,448.11817,[M+H]+,60.0,val,Cc1nc(-c2cc(S(=O)(=O)N3CCN(c4cccc(C)c4C)CC3)c(C)s2)cs1 +487927,Cc1nc(-c2cc(S(=O)(=O)N3CCN(c4cccc(C)c4C)CC3)c(C)s2)cs1,448.11817,[M+H]+,20.0,val,Cc1nc(-c2cc(S(=O)(=O)N3CCN(c4cccc(C)c4C)CC3)c(C)s2)cs1 +487928,Cc1nc(-c2cc(S(=O)(=O)N3CCN(c4cccc(C)c4C)CC3)c(C)s2)cs1,448.11817,[M+H]+,45.0,val,Cc1nc(-c2cc(S(=O)(=O)N3CCN(c4cccc(C)c4C)CC3)c(C)s2)cs1 +487929,Cc1nc(-c2cc(S(=O)(=O)N3CCN(c4cccc(C)c4C)CC3)c(C)s2)cs1,448.11817,[M+H]+,60.0,val,Cc1nc(-c2cc(S(=O)(=O)N3CCN(c4cccc(C)c4C)CC3)c(C)s2)cs1 +487930,Cc1nc(-c2cc(S(=O)(=O)N3CCN(c4cccc(C)c4C)CC3)c(C)s2)cs1,448.11817,[M+H]+,20.0,val,Cc1nc(-c2cc(S(=O)(=O)N3CCN(c4cccc(C)c4C)CC3)c(C)s2)cs1 +487931,COc1cc(C(=O)Nc2cc(C(=O)N3CCOCC3)cn(C)c2=O)cc(OC)c1OC,432.17653,[M+H]+,20.0,val,COc1cc(C(=O)Nc2cc(C(=O)N3CCOCC3)cn(C)c2=O)cc(OC)c1OC +487932,COc1cc(C(=O)Nc2cc(C(=O)N3CCOCC3)cn(C)c2=O)cc(OC)c1OC,432.17653,[M+H]+,20.0,val,COc1cc(C(=O)Nc2cc(C(=O)N3CCOCC3)cn(C)c2=O)cc(OC)c1OC +487933,COc1cc(C(=O)Nc2cc(C(=O)N3CCOCC3)cn(C)c2=O)cc(OC)c1OC,432.17653,[M+H]+,60.0,val,COc1cc(C(=O)Nc2cc(C(=O)N3CCOCC3)cn(C)c2=O)cc(OC)c1OC +487934,COc1cc(C(=O)Nc2cc(C(=O)N3CCOCC3)cn(C)c2=O)cc(OC)c1OC,432.17653,[M+H]+,15.0,val,COc1cc(C(=O)Nc2cc(C(=O)N3CCOCC3)cn(C)c2=O)cc(OC)c1OC +487935,COc1cc(C(=O)Nc2cc(C(=O)N3CCOCC3)cn(C)c2=O)cc(OC)c1OC,432.17653,[M+H]+,20.0,val,COc1cc(C(=O)Nc2cc(C(=O)N3CCOCC3)cn(C)c2=O)cc(OC)c1OC +487936,CC1CCCN(Cc2csc(NC(=O)c3cccc(Cn4ccnc4)c3)n2)C1,394.1707,[M-H]-,20.0,val,CC1CCCN(Cc2csc(NC(=O)c3cccc(Cn4ccnc4)c3)n2)C1 +487937,CC1CCCN(Cc2csc(NC(=O)c3cccc(Cn4ccnc4)c3)n2)C1,394.1707,[M-H]-,20.0,val,CC1CCCN(Cc2csc(NC(=O)c3cccc(Cn4ccnc4)c3)n2)C1 +487938,CC1CCCN(Cc2csc(NC(=O)c3cccc(Cn4ccnc4)c3)n2)C1,394.1707,[M-H]-,60.0,val,CC1CCCN(Cc2csc(NC(=O)c3cccc(Cn4ccnc4)c3)n2)C1 +487939,CC1CCCN(Cc2csc(NC(=O)c3cccc(Cn4ccnc4)c3)n2)C1,394.1707,[M-H]-,20.0,val,CC1CCCN(Cc2csc(NC(=O)c3cccc(Cn4ccnc4)c3)n2)C1 +487940,CC1CCCN(Cc2csc(NC(=O)c3cccc(Cn4ccnc4)c3)n2)C1,394.1707,[M-H]-,60.0,val,CC1CCCN(Cc2csc(NC(=O)c3cccc(Cn4ccnc4)c3)n2)C1 +487941,CC1CCCN(Cc2csc(NC(=O)c3cccc(Cn4ccnc4)c3)n2)C1,394.1707,[M-H]-,20.0,val,CC1CCCN(Cc2csc(NC(=O)c3cccc(Cn4ccnc4)c3)n2)C1 +487942,CC1CCCN(Cc2csc(NC(=O)c3cccc(Cn4ccnc4)c3)n2)C1,396.18526,[M+H]+,20.0,val,CC1CCCN(Cc2csc(NC(=O)c3cccc(Cn4ccnc4)c3)n2)C1 +487943,CC1CCCN(Cc2csc(NC(=O)c3cccc(Cn4ccnc4)c3)n2)C1,396.18526,[M+H]+,20.0,val,CC1CCCN(Cc2csc(NC(=O)c3cccc(Cn4ccnc4)c3)n2)C1 +487944,CC1CCCN(Cc2csc(NC(=O)c3cccc(Cn4ccnc4)c3)n2)C1,396.18526,[M+H]+,60.0,val,CC1CCCN(Cc2csc(NC(=O)c3cccc(Cn4ccnc4)c3)n2)C1 +487945,CC1CCCN(Cc2csc(NC(=O)c3cccc(Cn4ccnc4)c3)n2)C1,396.18526,[M+H]+,20.0,val,CC1CCCN(Cc2csc(NC(=O)c3cccc(Cn4ccnc4)c3)n2)C1 +487946,CC1CCCN(Cc2csc(NC(=O)c3cccc(Cn4ccnc4)c3)n2)C1,396.18526,[M+H]+,45.0,val,CC1CCCN(Cc2csc(NC(=O)c3cccc(Cn4ccnc4)c3)n2)C1 +487947,COc1ccc(Cl)cc1C(=O)N1CCN(c2nc(C)cc(N3CCOCC3)n2)CC1,432.17969,[M+H]+,20.0,val,COc1ccc(Cl)cc1C(=O)N1CCN(c2nc(C)cc(N3CCOCC3)n2)CC1 +487948,COc1ccc(Cl)cc1C(=O)N1CCN(c2nc(C)cc(N3CCOCC3)n2)CC1,432.17969,[M+H]+,20.0,val,COc1ccc(Cl)cc1C(=O)N1CCN(c2nc(C)cc(N3CCOCC3)n2)CC1 +487949,COc1ccc(Cl)cc1C(=O)N1CCN(c2nc(C)cc(N3CCOCC3)n2)CC1,432.17969,[M+H]+,45.0,val,COc1ccc(Cl)cc1C(=O)N1CCN(c2nc(C)cc(N3CCOCC3)n2)CC1 +487950,COc1ccc(Cl)cc1C(=O)N1CCN(c2nc(C)cc(N3CCOCC3)n2)CC1,432.17969,[M+H]+,60.0,val,COc1ccc(Cl)cc1C(=O)N1CCN(c2nc(C)cc(N3CCOCC3)n2)CC1 +487951,COc1ccc(Cl)cc1C(=O)N1CCN(c2nc(C)cc(N3CCOCC3)n2)CC1,432.17969,[M+H]+,20.0,val,COc1ccc(Cl)cc1C(=O)N1CCN(c2nc(C)cc(N3CCOCC3)n2)CC1 +487952,COc1ccc(-c2ncnc(N3CCN(C(=O)NC4CCOCC4)CC3)c2F)cc1,460.20017,[M+FA]-,15.0,val,COc1ccc(-c2ncnc(N3CCN(C(=O)NC4CCOCC4)CC3)c2F)cc1 +487953,COc1ccc(-c2ncnc(N3CCN(C(=O)NC4CCOCC4)CC3)c2F)cc1,460.20017,[M+FA]-,15.0,val,COc1ccc(-c2ncnc(N3CCN(C(=O)NC4CCOCC4)CC3)c2F)cc1 +487954,COc1ccc(-c2ncnc(N3CCN(C(=O)NC4CCOCC4)CC3)c2F)cc1,460.20017,[M+FA]-,60.0,val,COc1ccc(-c2ncnc(N3CCN(C(=O)NC4CCOCC4)CC3)c2F)cc1 +487955,COc1ccc(-c2ncnc(N3CCN(C(=O)NC4CCOCC4)CC3)c2F)cc1,460.20017,[M+FA]-,20.0,val,COc1ccc(-c2ncnc(N3CCN(C(=O)NC4CCOCC4)CC3)c2F)cc1 +487956,COc1ccc(-c2ncnc(N3CCN(C(=O)NC4CCOCC4)CC3)c2F)cc1,460.20017,[M+FA]-,15.0,val,COc1ccc(-c2ncnc(N3CCN(C(=O)NC4CCOCC4)CC3)c2F)cc1 +487957,COc1ccc(-c2ncnc(N3CCN(C(=O)NC4CCOCC4)CC3)c2F)cc1,416.20924,[M+H]+,20.0,val,COc1ccc(-c2ncnc(N3CCN(C(=O)NC4CCOCC4)CC3)c2F)cc1 +487958,COc1ccc(-c2ncnc(N3CCN(C(=O)NC4CCOCC4)CC3)c2F)cc1,416.20924,[M+H]+,20.0,val,COc1ccc(-c2ncnc(N3CCN(C(=O)NC4CCOCC4)CC3)c2F)cc1 +487959,COc1ccc(-c2ncnc(N3CCN(C(=O)NC4CCOCC4)CC3)c2F)cc1,416.20924,[M+H]+,45.0,val,COc1ccc(-c2ncnc(N3CCN(C(=O)NC4CCOCC4)CC3)c2F)cc1 +487960,COc1ccc(-c2ncnc(N3CCN(C(=O)NC4CCOCC4)CC3)c2F)cc1,416.20924,[M+H]+,60.0,val,COc1ccc(-c2ncnc(N3CCN(C(=O)NC4CCOCC4)CC3)c2F)cc1 +487961,COc1ccc(-c2ncnc(N3CCN(C(=O)NC4CCOCC4)CC3)c2F)cc1,416.20924,[M+H]+,20.0,val,COc1ccc(-c2ncnc(N3CCN(C(=O)NC4CCOCC4)CC3)c2F)cc1 +487962,COc1ccc(-c2ncnc(N3CCN(C(=O)NC4CCOCC4)CC3)c2F)cc1,416.20924,[M+H]+,45.0,val,COc1ccc(-c2ncnc(N3CCN(C(=O)NC4CCOCC4)CC3)c2F)cc1 +487963,COc1ccc(-c2ncnc(N3CCN(C(=O)NC4CCOCC4)CC3)c2F)cc1,416.20924,[M+H]+,60.0,val,COc1ccc(-c2ncnc(N3CCN(C(=O)NC4CCOCC4)CC3)c2F)cc1 +487964,COc1ccc(-c2ncnc(N3CCN(C(=O)NC4CCOCC4)CC3)c2F)cc1,416.20924,[M+H]+,20.0,val,COc1ccc(-c2ncnc(N3CCN(C(=O)NC4CCOCC4)CC3)c2F)cc1 +487965,CCc1ccc(C2CCCN(C(=O)CCc3c[nH]c(=O)cc3)C2)cc1,339.2067,[M+H]+,20.0,val,CCc1ccc(C2CCCN(C(=O)CCc3ccc(=O)[nH]c3)C2)cc1 +487966,CCc1ccc(C2CCCN(C(=O)CCc3c[nH]c(=O)cc3)C2)cc1,339.2067,[M+H]+,20.0,val,CCc1ccc(C2CCCN(C(=O)CCc3ccc(=O)[nH]c3)C2)cc1 +487967,CCc1ccc(C2CCCN(C(=O)CCc3c[nH]c(=O)cc3)C2)cc1,339.2067,[M+H]+,60.0,val,CCc1ccc(C2CCCN(C(=O)CCc3ccc(=O)[nH]c3)C2)cc1 +487968,CCc1ccc(C2CCCN(C(=O)CCc3c[nH]c(=O)cc3)C2)cc1,339.2067,[M+H]+,20.0,val,CCc1ccc(C2CCCN(C(=O)CCc3ccc(=O)[nH]c3)C2)cc1 +487969,CCc1ccc(C2CCCN(C(=O)CCc3c[nH]c(=O)cc3)C2)cc1,339.2067,[M+H]+,45.0,val,CCc1ccc(C2CCCN(C(=O)CCc3ccc(=O)[nH]c3)C2)cc1 +487970,CCc1ccc(C2CCCN(C(=O)CCc3c[nH]c(=O)cc3)C2)cc1,339.2067,[M+H]+,60.0,val,CCc1ccc(C2CCCN(C(=O)CCc3ccc(=O)[nH]c3)C2)cc1 +487971,CCc1ccc(C2CCCN(C(=O)CCc3c[nH]c(=O)cc3)C2)cc1,339.2067,[M+H]+,20.0,val,CCc1ccc(C2CCCN(C(=O)CCc3ccc(=O)[nH]c3)C2)cc1 +487972,CCc1ccc(C2CCCN(C(=O)CCc3c[nH]c(=O)cc3)C2)cc1,339.2067,[M+H]+,45.0,val,CCc1ccc(C2CCCN(C(=O)CCc3ccc(=O)[nH]c3)C2)cc1 +487973,Cc1cc(C(O)(C(=O)NN2CCCCC2)c2cccc(C)c2)ccc1,321.19614,[M+H-H2O]+,20.0,val,Cc1cccc(C(O)(C(=O)NN2CCCCC2)c2cccc(C)c2)c1 +487974,Cc1cc(C(O)(C(=O)NN2CCCCC2)c2cccc(C)c2)ccc1,321.19614,[M+H-H2O]+,20.0,val,Cc1cccc(C(O)(C(=O)NN2CCCCC2)c2cccc(C)c2)c1 +487975,Cc1cc(C(O)(C(=O)NN2CCCCC2)c2cccc(C)c2)ccc1,321.19614,[M+H-H2O]+,60.0,val,Cc1cccc(C(O)(C(=O)NN2CCCCC2)c2cccc(C)c2)c1 +487976,Cc1cc(C(O)(C(=O)NN2CCCCC2)c2cccc(C)c2)ccc1,321.19614,[M+H-H2O]+,30.0,val,Cc1cccc(C(O)(C(=O)NN2CCCCC2)c2cccc(C)c2)c1 +487977,Cc1cc(C(O)(C(=O)NN2CCCCC2)c2cccc(C)c2)ccc1,321.19614,[M+H-H2O]+,20.0,val,Cc1cccc(C(O)(C(=O)NN2CCCCC2)c2cccc(C)c2)c1 +487978,Cc1cc(C(O)(C(=O)NN2CCCCC2)c2cccc(C)c2)ccc1,321.19614,[M+H-H2O]+,60.0,val,Cc1cccc(C(O)(C(=O)NN2CCCCC2)c2cccc(C)c2)c1 +487979,Cc1cc(C(O)(C(=O)NN2CCCCC2)c2cccc(C)c2)ccc1,321.19614,[M+H-H2O]+,30.0,val,Cc1cccc(C(O)(C(=O)NN2CCCCC2)c2cccc(C)c2)c1 +487980,Cc1cc(C(O)(C(=O)NN2CCCCC2)c2cccc(C)c2)ccc1,321.19614,[M+H-H2O]+,20.0,val,Cc1cccc(C(O)(C(=O)NN2CCCCC2)c2cccc(C)c2)c1 +487981,Cc1cc(C(O)(C(=O)NN2CCCCC2)c2cccc(C)c2)ccc1,339.2067,[M+H]+,20.0,val,Cc1cccc(C(O)(C(=O)NN2CCCCC2)c2cccc(C)c2)c1 +487982,Cc1cc(C(O)(C(=O)NN2CCCCC2)c2cccc(C)c2)ccc1,339.2067,[M+H]+,20.0,val,Cc1cccc(C(O)(C(=O)NN2CCCCC2)c2cccc(C)c2)c1 +487983,Cc1cc(C(O)(C(=O)NN2CCCCC2)c2cccc(C)c2)ccc1,339.2067,[M+H]+,60.0,val,Cc1cccc(C(O)(C(=O)NN2CCCCC2)c2cccc(C)c2)c1 +487984,Cc1cc(C(O)(C(=O)NN2CCCCC2)c2cccc(C)c2)ccc1,339.2067,[M+H]+,15.0,val,Cc1cccc(C(O)(C(=O)NN2CCCCC2)c2cccc(C)c2)c1 +487985,Cc1cc(C(O)(C(=O)NN2CCCCC2)c2cccc(C)c2)ccc1,339.2067,[M+H]+,20.0,val,Cc1cccc(C(O)(C(=O)NN2CCCCC2)c2cccc(C)c2)c1 +487986,Cc1cc(C(O)(C(=O)NN2CCCCC2)c2cccc(C)c2)ccc1,361.18865,[M+Na]+,30.0,val,Cc1cccc(C(O)(C(=O)NN2CCCCC2)c2cccc(C)c2)c1 +487987,Cc1cc(C(O)(C(=O)NN2CCCCC2)c2cccc(C)c2)ccc1,361.18865,[M+Na]+,30.0,val,Cc1cccc(C(O)(C(=O)NN2CCCCC2)c2cccc(C)c2)c1 +487988,Cc1cc(C(O)(C(=O)NN2CCCCC2)c2cccc(C)c2)ccc1,361.18865,[M+Na]+,20.0,val,Cc1cccc(C(O)(C(=O)NN2CCCCC2)c2cccc(C)c2)c1 +487989,Cc1cc(C(O)(C(=O)NN2CCCCC2)c2cccc(C)c2)ccc1,361.18865,[M+Na]+,30.0,val,Cc1cccc(C(O)(C(=O)NN2CCCCC2)c2cccc(C)c2)c1 +487990,CCC1CC2CN3CCc4c([nH]c5ccccc45)C(C(=O)OC)(C2)C13,339.2067,[M+H]+,20.0,val,CCC1CC2CN3CCc4c([nH]c5ccccc45)C(C(=O)OC)(C2)C13 +487991,CCC1CC2CN3CCc4c([nH]c5ccccc45)C(C(=O)OC)(C2)C13,339.2067,[M+H]+,20.0,val,CCC1CC2CN3CCc4c([nH]c5ccccc45)C(C(=O)OC)(C2)C13 +487992,CCC1CC2CN3CCc4c([nH]c5ccccc45)C(C(=O)OC)(C2)C13,339.2067,[M+H]+,60.0,val,CCC1CC2CN3CCc4c([nH]c5ccccc45)C(C(=O)OC)(C2)C13 +487993,CCC1CC2CN3CCc4c([nH]c5ccccc45)C(C(=O)OC)(C2)C13,339.2067,[M+H]+,20.0,val,CCC1CC2CN3CCc4c([nH]c5ccccc45)C(C(=O)OC)(C2)C13 +487994,CCC1CC2CN3CCc4c([nH]c5ccccc45)C(C(=O)OC)(C2)C13,339.2067,[M+H]+,60.0,val,CCC1CC2CN3CCc4c([nH]c5ccccc45)C(C(=O)OC)(C2)C13 +487995,CCC1CC2CN3CCc4c([nH]c5ccccc45)C(C(=O)OC)(C2)C13,339.2067,[M+H]+,20.0,val,CCC1CC2CN3CCc4c([nH]c5ccccc45)C(C(=O)OC)(C2)C13 +487996,Cc1ccc(NC(=O)CCCC(=O)Nc2ccc(C)c(C)c2)cc1C,337.19215,[M-H]-,20.0,val,Cc1ccc(NC(=O)CCCC(=O)Nc2ccc(C)c(C)c2)cc1C +487997,Cc1ccc(NC(=O)CCCC(=O)Nc2ccc(C)c(C)c2)cc1C,337.19215,[M-H]-,20.0,val,Cc1ccc(NC(=O)CCCC(=O)Nc2ccc(C)c(C)c2)cc1C +487998,Cc1ccc(NC(=O)CCCC(=O)Nc2ccc(C)c(C)c2)cc1C,337.19215,[M-H]-,60.0,val,Cc1ccc(NC(=O)CCCC(=O)Nc2ccc(C)c(C)c2)cc1C +487999,Cc1ccc(NC(=O)CCCC(=O)Nc2ccc(C)c(C)c2)cc1C,337.19215,[M-H]-,30.0,val,Cc1ccc(NC(=O)CCCC(=O)Nc2ccc(C)c(C)c2)cc1C +488000,Cc1ccc(NC(=O)CCCC(=O)Nc2ccc(C)c(C)c2)cc1C,337.19215,[M-H]-,20.0,val,Cc1ccc(NC(=O)CCCC(=O)Nc2ccc(C)c(C)c2)cc1C +488001,Cc1ccc(NC(=O)CCCC(=O)Nc2ccc(C)c(C)c2)cc1C,337.19215,[M-H]-,30.0,val,Cc1ccc(NC(=O)CCCC(=O)Nc2ccc(C)c(C)c2)cc1C +488002,Cc1ccc(NC(=O)CCCC(=O)Nc2ccc(C)c(C)c2)cc1C,337.19215,[M-H]-,20.0,val,Cc1ccc(NC(=O)CCCC(=O)Nc2ccc(C)c(C)c2)cc1C +488003,Cc1ccc(NC(=O)CCCC(=O)Nc2ccc(C)c(C)c2)cc1C,337.19215,[M-H]-,60.0,val,Cc1ccc(NC(=O)CCCC(=O)Nc2ccc(C)c(C)c2)cc1C +488004,Cc1ccc(NC(=O)CCCC(=O)Nc2ccc(C)c(C)c2)cc1C,373.16883,[M+Cl]-,20.0,val,Cc1ccc(NC(=O)CCCC(=O)Nc2ccc(C)c(C)c2)cc1C +488005,Cc1ccc(NC(=O)CCCC(=O)Nc2ccc(C)c(C)c2)cc1C,373.16883,[M+Cl]-,20.0,val,Cc1ccc(NC(=O)CCCC(=O)Nc2ccc(C)c(C)c2)cc1C +488006,Cc1ccc(NC(=O)CCCC(=O)Nc2ccc(C)c(C)c2)cc1C,373.16883,[M+Cl]-,60.0,val,Cc1ccc(NC(=O)CCCC(=O)Nc2ccc(C)c(C)c2)cc1C +488007,Cc1ccc(NC(=O)CCCC(=O)Nc2ccc(C)c(C)c2)cc1C,373.16883,[M+Cl]-,15.0,val,Cc1ccc(NC(=O)CCCC(=O)Nc2ccc(C)c(C)c2)cc1C +488008,Cc1ccc(NC(=O)CCCC(=O)Nc2ccc(C)c(C)c2)cc1C,373.16883,[M+Cl]-,20.0,val,Cc1ccc(NC(=O)CCCC(=O)Nc2ccc(C)c(C)c2)cc1C +488009,Cc1ccc(NC(=O)CCCC(=O)Nc2ccc(C)c(C)c2)cc1C,373.16883,[M+Cl]-,15.0,val,Cc1ccc(NC(=O)CCCC(=O)Nc2ccc(C)c(C)c2)cc1C +488010,Cc1ccc(NC(=O)CCCC(=O)Nc2ccc(C)c(C)c2)cc1C,373.16883,[M+Cl]-,20.0,val,Cc1ccc(NC(=O)CCCC(=O)Nc2ccc(C)c(C)c2)cc1C +488011,Cc1ccc(NC(=O)CCCC(=O)Nc2ccc(C)c(C)c2)cc1C,373.16883,[M+Cl]-,60.0,val,Cc1ccc(NC(=O)CCCC(=O)Nc2ccc(C)c(C)c2)cc1C +488012,Cc1ccc(NC(=O)CCCC(=O)Nc2ccc(C)c(C)c2)cc1C,383.19763,[M+FA]-,20.0,val,Cc1ccc(NC(=O)CCCC(=O)Nc2ccc(C)c(C)c2)cc1C +488013,Cc1ccc(NC(=O)CCCC(=O)Nc2ccc(C)c(C)c2)cc1C,383.19763,[M+FA]-,20.0,val,Cc1ccc(NC(=O)CCCC(=O)Nc2ccc(C)c(C)c2)cc1C +488014,Cc1ccc(NC(=O)CCCC(=O)Nc2ccc(C)c(C)c2)cc1C,383.19763,[M+FA]-,60.0,val,Cc1ccc(NC(=O)CCCC(=O)Nc2ccc(C)c(C)c2)cc1C +488015,Cc1ccc(NC(=O)CCCC(=O)Nc2ccc(C)c(C)c2)cc1C,383.19763,[M+FA]-,15.0,val,Cc1ccc(NC(=O)CCCC(=O)Nc2ccc(C)c(C)c2)cc1C +488016,Cc1ccc(NC(=O)CCCC(=O)Nc2ccc(C)c(C)c2)cc1C,383.19763,[M+FA]-,20.0,val,Cc1ccc(NC(=O)CCCC(=O)Nc2ccc(C)c(C)c2)cc1C +488017,Cc1ccc(NC(=O)CCCC(=O)Nc2ccc(C)c(C)c2)cc1C,383.19763,[M+FA]-,15.0,val,Cc1ccc(NC(=O)CCCC(=O)Nc2ccc(C)c(C)c2)cc1C +488018,Cc1ccc(NC(=O)CCCC(=O)Nc2ccc(C)c(C)c2)cc1C,383.19763,[M+FA]-,20.0,val,Cc1ccc(NC(=O)CCCC(=O)Nc2ccc(C)c(C)c2)cc1C +488019,Cc1ccc(NC(=O)CCCC(=O)Nc2ccc(C)c(C)c2)cc1C,383.19763,[M+FA]-,60.0,val,Cc1ccc(NC(=O)CCCC(=O)Nc2ccc(C)c(C)c2)cc1C +488020,CC(NC(=O)CCCC(=O)NC(C)c1ccccc1)c1ccccc1,337.19215,[M-H]-,20.0,val,CC(NC(=O)CCCC(=O)NC(C)c1ccccc1)c1ccccc1 +488021,CC(NC(=O)CCCC(=O)NC(C)c1ccccc1)c1ccccc1,337.19215,[M-H]-,20.0,val,CC(NC(=O)CCCC(=O)NC(C)c1ccccc1)c1ccccc1 +488022,CC(NC(=O)CCCC(=O)NC(C)c1ccccc1)c1ccccc1,337.19215,[M-H]-,45.0,val,CC(NC(=O)CCCC(=O)NC(C)c1ccccc1)c1ccccc1 +488023,CC(NC(=O)CCCC(=O)NC(C)c1ccccc1)c1ccccc1,337.19215,[M-H]-,60.0,val,CC(NC(=O)CCCC(=O)NC(C)c1ccccc1)c1ccccc1 +488024,CC(NC(=O)CCCC(=O)NC(C)c1ccccc1)c1ccccc1,337.19215,[M-H]-,20.0,val,CC(NC(=O)CCCC(=O)NC(C)c1ccccc1)c1ccccc1 +488025,CC(NC(=O)CCCC(=O)NC(C)c1ccccc1)c1ccccc1,383.19763,[M+FA]-,20.0,val,CC(NC(=O)CCCC(=O)NC(C)c1ccccc1)c1ccccc1 +488026,CC(NC(=O)CCCC(=O)NC(C)c1ccccc1)c1ccccc1,383.19763,[M+FA]-,20.0,val,CC(NC(=O)CCCC(=O)NC(C)c1ccccc1)c1ccccc1 +488027,CC(NC(=O)CCCC(=O)NC(C)c1ccccc1)c1ccccc1,383.19763,[M+FA]-,60.0,val,CC(NC(=O)CCCC(=O)NC(C)c1ccccc1)c1ccccc1 +488028,CC(NC(=O)CCCC(=O)NC(C)c1ccccc1)c1ccccc1,383.19763,[M+FA]-,15.0,val,CC(NC(=O)CCCC(=O)NC(C)c1ccccc1)c1ccccc1 +488029,CC(NC(=O)CCCC(=O)NC(C)c1ccccc1)c1ccccc1,383.19763,[M+FA]-,20.0,val,CC(NC(=O)CCCC(=O)NC(C)c1ccccc1)c1ccccc1 +488030,CC(NC(=O)CCCC(=O)NC(C)c1ccccc1)c1ccccc1,383.19763,[M+FA]-,15.0,val,CC(NC(=O)CCCC(=O)NC(C)c1ccccc1)c1ccccc1 +488031,CC(NC(=O)CCCC(=O)NC(C)c1ccccc1)c1ccccc1,383.19763,[M+FA]-,20.0,val,CC(NC(=O)CCCC(=O)NC(C)c1ccccc1)c1ccccc1 +488032,CC(NC(=O)CCCC(=O)NC(C)c1ccccc1)c1ccccc1,383.19763,[M+FA]-,60.0,val,CC(NC(=O)CCCC(=O)NC(C)c1ccccc1)c1ccccc1 +488033,Cc1cccc(NC(=O)CCCC(=O)Nc2cccc(C)c2C)c1C,337.19215,[M-H]-,20.0,val,Cc1cccc(NC(=O)CCCC(=O)Nc2cccc(C)c2C)c1C +488034,Cc1cccc(NC(=O)CCCC(=O)Nc2cccc(C)c2C)c1C,337.19215,[M-H]-,20.0,val,Cc1cccc(NC(=O)CCCC(=O)Nc2cccc(C)c2C)c1C +488035,Cc1cccc(NC(=O)CCCC(=O)Nc2cccc(C)c2C)c1C,337.19215,[M-H]-,60.0,val,Cc1cccc(NC(=O)CCCC(=O)Nc2cccc(C)c2C)c1C +488036,Cc1cccc(NC(=O)CCCC(=O)Nc2cccc(C)c2C)c1C,337.19215,[M-H]-,30.0,val,Cc1cccc(NC(=O)CCCC(=O)Nc2cccc(C)c2C)c1C +488037,Cc1cccc(NC(=O)CCCC(=O)Nc2cccc(C)c2C)c1C,337.19215,[M-H]-,20.0,val,Cc1cccc(NC(=O)CCCC(=O)Nc2cccc(C)c2C)c1C +488038,Cc1ccccc1CCC(=O)NC(c1cccnc1)C1CCOCC1,337.19215,[M-H]-,20.0,val,Cc1ccccc1CCC(=O)NC(c1cccnc1)C1CCOCC1 +488039,Cc1ccccc1CCC(=O)NC(c1cccnc1)C1CCOCC1,337.19215,[M-H]-,20.0,val,Cc1ccccc1CCC(=O)NC(c1cccnc1)C1CCOCC1 +488040,Cc1ccccc1CCC(=O)NC(c1cccnc1)C1CCOCC1,337.19215,[M-H]-,45.0,val,Cc1ccccc1CCC(=O)NC(c1cccnc1)C1CCOCC1 +488041,Cc1ccccc1CCC(=O)NC(c1cccnc1)C1CCOCC1,337.19215,[M-H]-,60.0,val,Cc1ccccc1CCC(=O)NC(c1cccnc1)C1CCOCC1 +488042,Cc1ccccc1CCC(=O)NC(c1cccnc1)C1CCOCC1,337.19215,[M-H]-,20.0,val,Cc1ccccc1CCC(=O)NC(c1cccnc1)C1CCOCC1 +488043,Cc1ccccc1CCC(=O)NC(c1cccnc1)C1CCOCC1,373.16883,[M+Cl]-,20.0,val,Cc1ccccc1CCC(=O)NC(c1cccnc1)C1CCOCC1 +488044,Cc1ccccc1CCC(=O)NC(c1cccnc1)C1CCOCC1,373.16883,[M+Cl]-,20.0,val,Cc1ccccc1CCC(=O)NC(c1cccnc1)C1CCOCC1 +488045,Cc1ccccc1CCC(=O)NC(c1cccnc1)C1CCOCC1,373.16883,[M+Cl]-,60.0,val,Cc1ccccc1CCC(=O)NC(c1cccnc1)C1CCOCC1 +488046,Cc1ccccc1CCC(=O)NC(c1cccnc1)C1CCOCC1,373.16883,[M+Cl]-,15.0,val,Cc1ccccc1CCC(=O)NC(c1cccnc1)C1CCOCC1 +488047,Cc1ccccc1CCC(=O)NC(c1cccnc1)C1CCOCC1,383.19763,[M+FA]-,20.0,val,Cc1ccccc1CCC(=O)NC(c1cccnc1)C1CCOCC1 +488048,Cc1ccccc1CCC(=O)NC(c1cccnc1)C1CCOCC1,383.19763,[M+FA]-,20.0,val,Cc1ccccc1CCC(=O)NC(c1cccnc1)C1CCOCC1 +488049,Cc1ccccc1CCC(=O)NC(c1cccnc1)C1CCOCC1,383.19763,[M+FA]-,60.0,val,Cc1ccccc1CCC(=O)NC(c1cccnc1)C1CCOCC1 +488050,Cc1ccccc1CCC(=O)NC(c1cccnc1)C1CCOCC1,383.19763,[M+FA]-,15.0,val,Cc1ccccc1CCC(=O)NC(c1cccnc1)C1CCOCC1 +488051,Cc1ccccc1CCC(=O)NC(c1cccnc1)C1CCOCC1,383.19763,[M+FA]-,20.0,val,Cc1ccccc1CCC(=O)NC(c1cccnc1)C1CCOCC1 +488052,Cc1ccccc1CCC(=O)NC(c1cccnc1)C1CCOCC1,383.19763,[M+FA]-,15.0,val,Cc1ccccc1CCC(=O)NC(c1cccnc1)C1CCOCC1 +488053,Cc1ccccc1CCC(=O)NC(c1cccnc1)C1CCOCC1,383.19763,[M+FA]-,20.0,val,Cc1ccccc1CCC(=O)NC(c1cccnc1)C1CCOCC1 +488054,Cc1ccccc1CCC(=O)NC(c1cccnc1)C1CCOCC1,383.19763,[M+FA]-,60.0,val,Cc1ccccc1CCC(=O)NC(c1cccnc1)C1CCOCC1 +488055,CC(C)c1ccccc1NC(=O)c1ccc(CN2CCOCC2)cc1,337.19215,[M-H]-,20.0,val,CC(C)c1ccccc1NC(=O)c1ccc(CN2CCOCC2)cc1 +488056,CC(C)c1ccccc1NC(=O)c1ccc(CN2CCOCC2)cc1,337.19215,[M-H]-,60.0,val,CC(C)c1ccccc1NC(=O)c1ccc(CN2CCOCC2)cc1 +488057,CC(C)c1ccccc1NC(=O)c1ccc(CN2CCOCC2)cc1,337.19215,[M-H]-,20.0,val,CC(C)c1ccccc1NC(=O)c1ccc(CN2CCOCC2)cc1 +488058,CC(C)c1ccccc1NC(=O)c1ccc(CN2CCOCC2)cc1,337.19215,[M-H]-,60.0,val,CC(C)c1ccccc1NC(=O)c1ccc(CN2CCOCC2)cc1 +488059,CC(NC(=O)CCCC(=O)NC(C)c1ccccc1)c1ccccc1,339.2067,[M+H]+,20.0,val,CC(NC(=O)CCCC(=O)NC(C)c1ccccc1)c1ccccc1 +488060,CC(NC(=O)CCCC(=O)NC(C)c1ccccc1)c1ccccc1,339.2067,[M+H]+,20.0,val,CC(NC(=O)CCCC(=O)NC(C)c1ccccc1)c1ccccc1 +488061,CC(NC(=O)CCCC(=O)NC(C)c1ccccc1)c1ccccc1,339.2067,[M+H]+,60.0,val,CC(NC(=O)CCCC(=O)NC(C)c1ccccc1)c1ccccc1 +488062,CC(NC(=O)CCCC(=O)NC(C)c1ccccc1)c1ccccc1,339.2067,[M+H]+,30.0,val,CC(NC(=O)CCCC(=O)NC(C)c1ccccc1)c1ccccc1 +488063,CC(NC(=O)CCCC(=O)NC(C)c1ccccc1)c1ccccc1,339.2067,[M+H]+,20.0,val,CC(NC(=O)CCCC(=O)NC(C)c1ccccc1)c1ccccc1 +488064,CC(NC(=O)CCCC(=O)NC(C)c1ccccc1)c1ccccc1,339.2067,[M+H]+,60.0,val,CC(NC(=O)CCCC(=O)NC(C)c1ccccc1)c1ccccc1 +488065,CC(NC(=O)CCCC(=O)NC(C)c1ccccc1)c1ccccc1,339.2067,[M+H]+,30.0,val,CC(NC(=O)CCCC(=O)NC(C)c1ccccc1)c1ccccc1 +488066,CC(NC(=O)CCCC(=O)NC(C)c1ccccc1)c1ccccc1,339.2067,[M+H]+,20.0,val,CC(NC(=O)CCCC(=O)NC(C)c1ccccc1)c1ccccc1 +488067,Cc1cccc(C(O)(C(=O)NN2CCCCC2)c2cccc(C)c2)c1,321.19614,[M+H-H2O]+,20.0,val,Cc1cccc(C(O)(C(=O)NN2CCCCC2)c2cccc(C)c2)c1 +488068,Cc1cccc(C(O)(C(=O)NN2CCCCC2)c2cccc(C)c2)c1,321.19614,[M+H-H2O]+,20.0,val,Cc1cccc(C(O)(C(=O)NN2CCCCC2)c2cccc(C)c2)c1 +488069,Cc1cccc(C(O)(C(=O)NN2CCCCC2)c2cccc(C)c2)c1,321.19614,[M+H-H2O]+,60.0,val,Cc1cccc(C(O)(C(=O)NN2CCCCC2)c2cccc(C)c2)c1 +488070,Cc1cccc(C(O)(C(=O)NN2CCCCC2)c2cccc(C)c2)c1,321.19614,[M+H-H2O]+,30.0,val,Cc1cccc(C(O)(C(=O)NN2CCCCC2)c2cccc(C)c2)c1 +488071,Cc1cccc(C(O)(C(=O)NN2CCCCC2)c2cccc(C)c2)c1,321.19614,[M+H-H2O]+,20.0,val,Cc1cccc(C(O)(C(=O)NN2CCCCC2)c2cccc(C)c2)c1 +488072,Cc1cccc(C(O)(C(=O)NN2CCCCC2)c2cccc(C)c2)c1,321.19614,[M+H-H2O]+,30.0,val,Cc1cccc(C(O)(C(=O)NN2CCCCC2)c2cccc(C)c2)c1 +488073,Cc1cccc(C(O)(C(=O)NN2CCCCC2)c2cccc(C)c2)c1,321.19614,[M+H-H2O]+,20.0,val,Cc1cccc(C(O)(C(=O)NN2CCCCC2)c2cccc(C)c2)c1 +488074,Cc1cccc(C(O)(C(=O)NN2CCCCC2)c2cccc(C)c2)c1,321.19614,[M+H-H2O]+,60.0,val,Cc1cccc(C(O)(C(=O)NN2CCCCC2)c2cccc(C)c2)c1 +488075,Cc1cccc(C(O)(C(=O)NN2CCCCC2)c2cccc(C)c2)c1,339.2067,[M+H]+,20.0,val,Cc1cccc(C(O)(C(=O)NN2CCCCC2)c2cccc(C)c2)c1 +488076,Cc1cccc(C(O)(C(=O)NN2CCCCC2)c2cccc(C)c2)c1,339.2067,[M+H]+,20.0,val,Cc1cccc(C(O)(C(=O)NN2CCCCC2)c2cccc(C)c2)c1 +488077,Cc1cccc(C(O)(C(=O)NN2CCCCC2)c2cccc(C)c2)c1,339.2067,[M+H]+,60.0,val,Cc1cccc(C(O)(C(=O)NN2CCCCC2)c2cccc(C)c2)c1 +488078,Cc1cccc(C(O)(C(=O)NN2CCCCC2)c2cccc(C)c2)c1,339.2067,[M+H]+,15.0,val,Cc1cccc(C(O)(C(=O)NN2CCCCC2)c2cccc(C)c2)c1 +488079,Cc1cccc(C(O)(C(=O)NN2CCCCC2)c2cccc(C)c2)c1,339.2067,[M+H]+,20.0,val,Cc1cccc(C(O)(C(=O)NN2CCCCC2)c2cccc(C)c2)c1 +488080,Cc1cccc(C(O)(C(=O)NN2CCCCC2)c2cccc(C)c2)c1,339.2067,[M+H]+,15.0,val,Cc1cccc(C(O)(C(=O)NN2CCCCC2)c2cccc(C)c2)c1 +488081,Cc1cccc(C(O)(C(=O)NN2CCCCC2)c2cccc(C)c2)c1,339.2067,[M+H]+,60.0,val,Cc1cccc(C(O)(C(=O)NN2CCCCC2)c2cccc(C)c2)c1 +488082,Cc1cccc(C(O)(C(=O)NN2CCCCC2)c2cccc(C)c2)c1,339.2067,[M+H]+,20.0,val,Cc1cccc(C(O)(C(=O)NN2CCCCC2)c2cccc(C)c2)c1 +488083,Cc1cccc(NC(=O)CCCC(=O)Nc2cccc(C)c2C)c1C,339.2067,[M+H]+,20.0,val,Cc1cccc(NC(=O)CCCC(=O)Nc2cccc(C)c2C)c1C +488084,Cc1cccc(NC(=O)CCCC(=O)Nc2cccc(C)c2C)c1C,339.2067,[M+H]+,20.0,val,Cc1cccc(NC(=O)CCCC(=O)Nc2cccc(C)c2C)c1C +488085,Cc1cccc(NC(=O)CCCC(=O)Nc2cccc(C)c2C)c1C,339.2067,[M+H]+,60.0,val,Cc1cccc(NC(=O)CCCC(=O)Nc2cccc(C)c2C)c1C +488086,Cc1cccc(NC(=O)CCCC(=O)Nc2cccc(C)c2C)c1C,339.2067,[M+H]+,30.0,val,Cc1cccc(NC(=O)CCCC(=O)Nc2cccc(C)c2C)c1C +488087,Cc1cccc(NC(=O)CCCC(=O)Nc2cccc(C)c2C)c1C,339.2067,[M+H]+,20.0,val,Cc1cccc(NC(=O)CCCC(=O)Nc2cccc(C)c2C)c1C +488088,Cc1ccccc1CCC(=O)NC(c1cccnc1)C1CCOCC1,339.2067,[M+H]+,20.0,val,Cc1ccccc1CCC(=O)NC(c1cccnc1)C1CCOCC1 +488089,Cc1ccccc1CCC(=O)NC(c1cccnc1)C1CCOCC1,339.2067,[M+H]+,20.0,val,Cc1ccccc1CCC(=O)NC(c1cccnc1)C1CCOCC1 +488090,Cc1ccccc1CCC(=O)NC(c1cccnc1)C1CCOCC1,339.2067,[M+H]+,45.0,val,Cc1ccccc1CCC(=O)NC(c1cccnc1)C1CCOCC1 +488091,Cc1ccccc1CCC(=O)NC(c1cccnc1)C1CCOCC1,339.2067,[M+H]+,60.0,val,Cc1ccccc1CCC(=O)NC(c1cccnc1)C1CCOCC1 +488092,Cc1ccccc1CCC(=O)NC(c1cccnc1)C1CCOCC1,339.2067,[M+H]+,20.0,val,Cc1ccccc1CCC(=O)NC(c1cccnc1)C1CCOCC1 +488093,Cc1ccccc1CCC(=O)NC(c1cccnc1)C1CCOCC1,339.2067,[M+H]+,20.0,val,Cc1ccccc1CCC(=O)NC(c1cccnc1)C1CCOCC1 +488094,Cc1ccccc1CCC(=O)NC(c1cccnc1)C1CCOCC1,339.2067,[M+H]+,60.0,val,Cc1ccccc1CCC(=O)NC(c1cccnc1)C1CCOCC1 +488095,Cc1ccccc1CCC(=O)NC(c1cccnc1)C1CCOCC1,339.2067,[M+H]+,45.0,val,Cc1ccccc1CCC(=O)NC(c1cccnc1)C1CCOCC1 +488096,CC(C)c1ccccc1NC(=O)c1ccc(CN2CCOCC2)cc1,339.2067,[M+H]+,20.0,val,CC(C)c1ccccc1NC(=O)c1ccc(CN2CCOCC2)cc1 +488097,CC(C)c1ccccc1NC(=O)c1ccc(CN2CCOCC2)cc1,339.2067,[M+H]+,20.0,val,CC(C)c1ccccc1NC(=O)c1ccc(CN2CCOCC2)cc1 +488098,CC(C)c1ccccc1NC(=O)c1ccc(CN2CCOCC2)cc1,339.2067,[M+H]+,60.0,val,CC(C)c1ccccc1NC(=O)c1ccc(CN2CCOCC2)cc1 +488099,CC(C)c1ccccc1NC(=O)c1ccc(CN2CCOCC2)cc1,339.2067,[M+H]+,30.0,val,CC(C)c1ccccc1NC(=O)c1ccc(CN2CCOCC2)cc1 +488100,CC(C)c1ccccc1NC(=O)c1ccc(CN2CCOCC2)cc1,339.2067,[M+H]+,20.0,val,CC(C)c1ccccc1NC(=O)c1ccc(CN2CCOCC2)cc1 +488101,CC(C)c1ccccc1NC(=O)c1ccc(CN2CCOCC2)cc1,339.2067,[M+H]+,30.0,val,CC(C)c1ccccc1NC(=O)c1ccc(CN2CCOCC2)cc1 +488102,CC(C)c1ccccc1NC(=O)c1ccc(CN2CCOCC2)cc1,339.2067,[M+H]+,20.0,val,CC(C)c1ccccc1NC(=O)c1ccc(CN2CCOCC2)cc1 +488103,CC(C)c1ccccc1NC(=O)c1ccc(CN2CCOCC2)cc1,339.2067,[M+H]+,60.0,val,CC(C)c1ccccc1NC(=O)c1ccc(CN2CCOCC2)cc1 +488104,CCC(O)c1nc2ccccc2n1CCCCOc1ccc(C)cc1,339.2067,[M+H]+,20.0,val,CCC(O)c1nc2ccccc2n1CCCCOc1ccc(C)cc1 +488105,CCC(O)c1nc2ccccc2n1CCCCOc1ccc(C)cc1,339.2067,[M+H]+,20.0,val,CCC(O)c1nc2ccccc2n1CCCCOc1ccc(C)cc1 +488106,CCC(O)c1nc2ccccc2n1CCCCOc1ccc(C)cc1,339.2067,[M+H]+,45.0,val,CCC(O)c1nc2ccccc2n1CCCCOc1ccc(C)cc1 +488107,CCC(O)c1nc2ccccc2n1CCCCOc1ccc(C)cc1,339.2067,[M+H]+,60.0,val,CCC(O)c1nc2ccccc2n1CCCCOc1ccc(C)cc1 +488108,CCC(O)c1nc2ccccc2n1CCCCOc1ccc(C)cc1,339.2067,[M+H]+,20.0,val,CCC(O)c1nc2ccccc2n1CCCCOc1ccc(C)cc1 +488109,Cc1ccc(NC(=O)CCCC(=O)Nc2ccc(C)c(C)c2)cc1C,339.2067,[M+H]+,20.0,val,Cc1ccc(NC(=O)CCCC(=O)Nc2ccc(C)c(C)c2)cc1C +488110,Cc1ccc(NC(=O)CCCC(=O)Nc2ccc(C)c(C)c2)cc1C,339.2067,[M+H]+,20.0,val,Cc1ccc(NC(=O)CCCC(=O)Nc2ccc(C)c(C)c2)cc1C +488111,Cc1ccc(NC(=O)CCCC(=O)Nc2ccc(C)c(C)c2)cc1C,339.2067,[M+H]+,60.0,val,Cc1ccc(NC(=O)CCCC(=O)Nc2ccc(C)c(C)c2)cc1C +488112,Cc1ccc(NC(=O)CCCC(=O)Nc2ccc(C)c(C)c2)cc1C,339.2067,[M+H]+,15.0,val,Cc1ccc(NC(=O)CCCC(=O)Nc2ccc(C)c(C)c2)cc1C +488113,Cc1ccc(NC(=O)CCCC(=O)Nc2ccc(C)c(C)c2)cc1C,339.2067,[M+H]+,20.0,val,Cc1ccc(NC(=O)CCCC(=O)Nc2ccc(C)c(C)c2)cc1C +488114,Cc1ccc(NC(=O)CCCC(=O)Nc2ccc(C)c(C)c2)cc1C,339.2067,[M+H]+,60.0,val,Cc1ccc(NC(=O)CCCC(=O)Nc2ccc(C)c(C)c2)cc1C +488115,Cc1ccc(NC(=O)CCCC(=O)Nc2ccc(C)c(C)c2)cc1C,339.2067,[M+H]+,20.0,val,Cc1ccc(NC(=O)CCCC(=O)Nc2ccc(C)c(C)c2)cc1C +488116,Cc1ccc(NC(=O)CCCC(=O)Nc2ccc(C)c(C)c2)cc1C,339.2067,[M+H]+,15.0,val,Cc1ccc(NC(=O)CCCC(=O)Nc2ccc(C)c(C)c2)cc1C +488117,CC(Oc1ccccc1)C(=O)NC1CCN(Cc2ccccc2)CC1,339.2067,[M+H]+,20.0,val,CC(Oc1ccccc1)C(=O)NC1CCN(Cc2ccccc2)CC1 +488118,CC(Oc1ccccc1)C(=O)NC1CCN(Cc2ccccc2)CC1,339.2067,[M+H]+,20.0,val,CC(Oc1ccccc1)C(=O)NC1CCN(Cc2ccccc2)CC1 +488119,CC(Oc1ccccc1)C(=O)NC1CCN(Cc2ccccc2)CC1,339.2067,[M+H]+,45.0,val,CC(Oc1ccccc1)C(=O)NC1CCN(Cc2ccccc2)CC1 +488120,CC(Oc1ccccc1)C(=O)NC1CCN(Cc2ccccc2)CC1,339.2067,[M+H]+,60.0,val,CC(Oc1ccccc1)C(=O)NC1CCN(Cc2ccccc2)CC1 +488121,CC(Oc1ccccc1)C(=O)NC1CCN(Cc2ccccc2)CC1,339.2067,[M+H]+,20.0,val,CC(Oc1ccccc1)C(=O)NC1CCN(Cc2ccccc2)CC1 +488122,CC(Oc1ccccc1)C(=O)NC1CCN(Cc2ccccc2)CC1,339.2067,[M+H]+,60.0,val,CC(Oc1ccccc1)C(=O)NC1CCN(Cc2ccccc2)CC1 +488123,CC(Oc1ccccc1)C(=O)NC1CCN(Cc2ccccc2)CC1,339.2067,[M+H]+,45.0,val,CC(Oc1ccccc1)C(=O)NC1CCN(Cc2ccccc2)CC1 +488124,CC(Oc1ccccc1)C(=O)NC1CCN(Cc2ccccc2)CC1,339.2067,[M+H]+,20.0,val,CC(Oc1ccccc1)C(=O)NC1CCN(Cc2ccccc2)CC1 +488125,CC(C)(C)OC(=O)NCc1cccc2c1CN(Cc1ccccc1)C2,339.2067,[M+H]+,20.0,val,CC(C)(C)OC(=O)NCc1cccc2c1CN(Cc1ccccc1)C2 +488126,CC(C)(C)OC(=O)NCc1cccc2c1CN(Cc1ccccc1)C2,339.2067,[M+H]+,20.0,val,CC(C)(C)OC(=O)NCc1cccc2c1CN(Cc1ccccc1)C2 +488127,CC(C)(C)OC(=O)NCc1cccc2c1CN(Cc1ccccc1)C2,339.2067,[M+H]+,60.0,val,CC(C)(C)OC(=O)NCc1cccc2c1CN(Cc1ccccc1)C2 +488128,CC(C)(C)OC(=O)NCc1cccc2c1CN(Cc1ccccc1)C2,339.2067,[M+H]+,30.0,val,CC(C)(C)OC(=O)NCc1cccc2c1CN(Cc1ccccc1)C2 +488129,CC(C)(C)OC(=O)NCc1cccc2c1CN(Cc1ccccc1)C2,339.2067,[M+H]+,20.0,val,CC(C)(C)OC(=O)NCc1cccc2c1CN(Cc1ccccc1)C2 +488130,CCN(C(=O)CCCC(=O)N(CC)c1ccccc1)c1ccccc1,339.2067,[M+H]+,20.0,val,CCN(C(=O)CCCC(=O)N(CC)c1ccccc1)c1ccccc1 +488131,CCN(C(=O)CCCC(=O)N(CC)c1ccccc1)c1ccccc1,339.2067,[M+H]+,20.0,val,CCN(C(=O)CCCC(=O)N(CC)c1ccccc1)c1ccccc1 +488132,CCN(C(=O)CCCC(=O)N(CC)c1ccccc1)c1ccccc1,339.2067,[M+H]+,60.0,val,CCN(C(=O)CCCC(=O)N(CC)c1ccccc1)c1ccccc1 +488133,CCN(C(=O)CCCC(=O)N(CC)c1ccccc1)c1ccccc1,339.2067,[M+H]+,15.0,val,CCN(C(=O)CCCC(=O)N(CC)c1ccccc1)c1ccccc1 +488134,CCN(C(=O)CCCC(=O)N(CC)c1ccccc1)c1ccccc1,339.2067,[M+H]+,20.0,val,CCN(C(=O)CCCC(=O)N(CC)c1ccccc1)c1ccccc1 +488135,CCN(C(=O)CCCC(=O)N(CC)c1ccccc1)c1ccccc1,339.2067,[M+H]+,60.0,val,CCN(C(=O)CCCC(=O)N(CC)c1ccccc1)c1ccccc1 +488136,CCN(C(=O)CCCC(=O)N(CC)c1ccccc1)c1ccccc1,339.2067,[M+H]+,15.0,val,CCN(C(=O)CCCC(=O)N(CC)c1ccccc1)c1ccccc1 +488137,CCN(C(=O)CCCC(=O)N(CC)c1ccccc1)c1ccccc1,339.2067,[M+H]+,20.0,val,CCN(C(=O)CCCC(=O)N(CC)c1ccccc1)c1ccccc1 +488138,CCc1ccc(OCCCNS(=O)(=O)c2ccc(C3CNC(=O)C3)cc2)cc1,401.15405,[M-H]-,20.0,val,CCc1ccc(OCCCNS(=O)(=O)c2ccc(C3CNC(=O)C3)cc2)cc1 +488139,CCc1ccc(OCCCNS(=O)(=O)c2ccc(C3CNC(=O)C3)cc2)cc1,401.15405,[M-H]-,20.0,val,CCc1ccc(OCCCNS(=O)(=O)c2ccc(C3CNC(=O)C3)cc2)cc1 +488140,CCc1ccc(OCCCNS(=O)(=O)c2ccc(C3CNC(=O)C3)cc2)cc1,401.15405,[M-H]-,60.0,val,CCc1ccc(OCCCNS(=O)(=O)c2ccc(C3CNC(=O)C3)cc2)cc1 +488141,CCc1ccc(OCCCNS(=O)(=O)c2ccc(C3CNC(=O)C3)cc2)cc1,401.15405,[M-H]-,30.0,val,CCc1ccc(OCCCNS(=O)(=O)c2ccc(C3CNC(=O)C3)cc2)cc1 +488142,CCc1ccc(OCCCNS(=O)(=O)c2ccc(C3CNC(=O)C3)cc2)cc1,401.15405,[M-H]-,20.0,val,CCc1ccc(OCCCNS(=O)(=O)c2ccc(C3CNC(=O)C3)cc2)cc1 +488143,CCc1ccc(OCCCNS(=O)(=O)c2ccc(C3CNC(=O)C3)cc2)cc1,401.15405,[M-H]-,60.0,val,CCc1ccc(OCCCNS(=O)(=O)c2ccc(C3CNC(=O)C3)cc2)cc1 +488144,CCc1ccc(OCCCNS(=O)(=O)c2ccc(C3CNC(=O)C3)cc2)cc1,401.15405,[M-H]-,30.0,val,CCc1ccc(OCCCNS(=O)(=O)c2ccc(C3CNC(=O)C3)cc2)cc1 +488145,CCc1ccc(OCCCNS(=O)(=O)c2ccc(C3CNC(=O)C3)cc2)cc1,401.15405,[M-H]-,20.0,val,CCc1ccc(OCCCNS(=O)(=O)c2ccc(C3CNC(=O)C3)cc2)cc1 +488146,CCc1ccc(OCCCNS(=O)(=O)c2ccc(C3CNC(=O)C3)cc2)cc1,447.15953,[M+FA]-,15.0,val,CCc1ccc(OCCCNS(=O)(=O)c2ccc(C3CNC(=O)C3)cc2)cc1 +488147,CCc1ccc(OCCCNS(=O)(=O)c2ccc(C3CNC(=O)C3)cc2)cc1,447.15953,[M+FA]-,15.0,val,CCc1ccc(OCCCNS(=O)(=O)c2ccc(C3CNC(=O)C3)cc2)cc1 +488148,CCc1ccc(OCCCNS(=O)(=O)c2ccc(C3CNC(=O)C3)cc2)cc1,447.15953,[M+FA]-,20.0,val,CCc1ccc(OCCCNS(=O)(=O)c2ccc(C3CNC(=O)C3)cc2)cc1 +488149,CCc1ccc(OCCCNS(=O)(=O)c2ccc(C3CNC(=O)C3)cc2)cc1,447.15953,[M+FA]-,60.0,val,CCc1ccc(OCCCNS(=O)(=O)c2ccc(C3CNC(=O)C3)cc2)cc1 +488150,CCc1ccc(OCCCNS(=O)(=O)c2ccc(C3CNC(=O)C3)cc2)cc1,447.15953,[M+FA]-,15.0,val,CCc1ccc(OCCCNS(=O)(=O)c2ccc(C3CNC(=O)C3)cc2)cc1 +488151,CCc1ccc(OCCCNS(=O)(=O)c2ccc(C3CNC(=O)C3)cc2)cc1,403.1686,[M+H]+,20.0,val,CCc1ccc(OCCCNS(=O)(=O)c2ccc(C3CNC(=O)C3)cc2)cc1 +488152,CCc1ccc(OCCCNS(=O)(=O)c2ccc(C3CNC(=O)C3)cc2)cc1,403.1686,[M+H]+,20.0,val,CCc1ccc(OCCCNS(=O)(=O)c2ccc(C3CNC(=O)C3)cc2)cc1 +488153,CCc1ccc(OCCCNS(=O)(=O)c2ccc(C3CNC(=O)C3)cc2)cc1,403.1686,[M+H]+,60.0,val,CCc1ccc(OCCCNS(=O)(=O)c2ccc(C3CNC(=O)C3)cc2)cc1 +488154,CCc1ccc(OCCCNS(=O)(=O)c2ccc(C3CNC(=O)C3)cc2)cc1,403.1686,[M+H]+,30.0,val,CCc1ccc(OCCCNS(=O)(=O)c2ccc(C3CNC(=O)C3)cc2)cc1 +488155,CCc1ccc(OCCCNS(=O)(=O)c2ccc(C3CNC(=O)C3)cc2)cc1,403.1686,[M+H]+,20.0,val,CCc1ccc(OCCCNS(=O)(=O)c2ccc(C3CNC(=O)C3)cc2)cc1 +488156,O=S(=O)(CCc1ccccc1)NCC(c1cc2c(cc1)OCO2)N1CCCC1,403.1686,[M+H]+,20.0,val,O=S(=O)(CCc1ccccc1)NCC(c1ccc2c(c1)OCO2)N1CCCC1 +488157,O=S(=O)(CCc1ccccc1)NCC(c1cc2c(cc1)OCO2)N1CCCC1,403.1686,[M+H]+,20.0,val,O=S(=O)(CCc1ccccc1)NCC(c1ccc2c(c1)OCO2)N1CCCC1 +488158,O=S(=O)(CCc1ccccc1)NCC(c1cc2c(cc1)OCO2)N1CCCC1,403.1686,[M+H]+,60.0,val,O=S(=O)(CCc1ccccc1)NCC(c1ccc2c(c1)OCO2)N1CCCC1 +488159,O=S(=O)(CCc1ccccc1)NCC(c1cc2c(cc1)OCO2)N1CCCC1,403.1686,[M+H]+,30.0,val,O=S(=O)(CCc1ccccc1)NCC(c1ccc2c(c1)OCO2)N1CCCC1 +488160,O=S(=O)(CCc1ccccc1)NCC(c1cc2c(cc1)OCO2)N1CCCC1,403.1686,[M+H]+,20.0,val,O=S(=O)(CCc1ccccc1)NCC(c1ccc2c(c1)OCO2)N1CCCC1 +488161,O=S(=O)(CCc1ccccc1)NCC(c1cc2c(cc1)OCO2)N1CCCC1,403.1686,[M+H]+,60.0,val,O=S(=O)(CCc1ccccc1)NCC(c1ccc2c(c1)OCO2)N1CCCC1 +488162,O=S(=O)(CCc1ccccc1)NCC(c1cc2c(cc1)OCO2)N1CCCC1,403.1686,[M+H]+,30.0,val,O=S(=O)(CCc1ccccc1)NCC(c1ccc2c(c1)OCO2)N1CCCC1 +488163,O=S(=O)(CCc1ccccc1)NCC(c1cc2c(cc1)OCO2)N1CCCC1,403.1686,[M+H]+,20.0,val,O=S(=O)(CCc1ccccc1)NCC(c1ccc2c(c1)OCO2)N1CCCC1 +488164,Cc1c(C)c(C)c(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(C)CCO3)c(C)c1C,401.15405,[M-H]-,20.0,val,Cc1c(C)c(C)c(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(C)CCO3)c(C)c1C +488165,Cc1c(C)c(C)c(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(C)CCO3)c(C)c1C,401.15405,[M-H]-,20.0,val,Cc1c(C)c(C)c(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(C)CCO3)c(C)c1C +488166,Cc1c(C)c(C)c(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(C)CCO3)c(C)c1C,401.15405,[M-H]-,45.0,val,Cc1c(C)c(C)c(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(C)CCO3)c(C)c1C +488167,Cc1c(C)c(C)c(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(C)CCO3)c(C)c1C,401.15405,[M-H]-,60.0,val,Cc1c(C)c(C)c(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(C)CCO3)c(C)c1C +488168,Cc1c(C)c(C)c(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(C)CCO3)c(C)c1C,401.15405,[M-H]-,20.0,val,Cc1c(C)c(C)c(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(C)CCO3)c(C)c1C +488169,Cc1ccc(C)c(S(=O)(=O)NC2CCCC(OC(=O)Nc3ccccc3)C2)c1,401.15405,[M-H]-,20.0,val,Cc1ccc(C)c(S(=O)(=O)NC2CCCC(OC(=O)Nc3ccccc3)C2)c1 +488170,Cc1ccc(C)c(S(=O)(=O)NC2CCCC(OC(=O)Nc3ccccc3)C2)c1,401.15405,[M-H]-,20.0,val,Cc1ccc(C)c(S(=O)(=O)NC2CCCC(OC(=O)Nc3ccccc3)C2)c1 +488171,Cc1ccc(C)c(S(=O)(=O)NC2CCCC(OC(=O)Nc3ccccc3)C2)c1,401.15405,[M-H]-,30.0,val,Cc1ccc(C)c(S(=O)(=O)NC2CCCC(OC(=O)Nc3ccccc3)C2)c1 +488172,Cc1ccc(C)c(S(=O)(=O)NC2CCCC(OC(=O)Nc3ccccc3)C2)c1,401.15405,[M-H]-,60.0,val,Cc1ccc(C)c(S(=O)(=O)NC2CCCC(OC(=O)Nc3ccccc3)C2)c1 +488173,Cc1ccc(C)c(S(=O)(=O)NC2CCCC(OC(=O)Nc3ccccc3)C2)c1,401.15405,[M-H]-,20.0,val,Cc1ccc(C)c(S(=O)(=O)NC2CCCC(OC(=O)Nc3ccccc3)C2)c1 +488174,Cc1ccc(C)c(S(=O)(=O)NC2CCCC(OC(=O)Nc3ccccc3)C2)c1,401.15405,[M-H]-,60.0,val,Cc1ccc(C)c(S(=O)(=O)NC2CCCC(OC(=O)Nc3ccccc3)C2)c1 +488175,Cc1ccc(C)c(S(=O)(=O)NC2CCCC(OC(=O)Nc3ccccc3)C2)c1,401.15405,[M-H]-,20.0,val,Cc1ccc(C)c(S(=O)(=O)NC2CCCC(OC(=O)Nc3ccccc3)C2)c1 +488176,Cc1ccc(C)c(S(=O)(=O)NC2CCCC(OC(=O)Nc3ccccc3)C2)c1,437.13073,[M+Cl]-,15.0,val,Cc1ccc(C)c(S(=O)(=O)NC2CCCC(OC(=O)Nc3ccccc3)C2)c1 +488177,Cc1ccc(C)c(S(=O)(=O)NC2CCCC(OC(=O)Nc3ccccc3)C2)c1,437.13073,[M+Cl]-,15.0,val,Cc1ccc(C)c(S(=O)(=O)NC2CCCC(OC(=O)Nc3ccccc3)C2)c1 +488178,Cc1ccc(C)c(S(=O)(=O)NC2CCCC(OC(=O)Nc3ccccc3)C2)c1,437.13073,[M+Cl]-,60.0,val,Cc1ccc(C)c(S(=O)(=O)NC2CCCC(OC(=O)Nc3ccccc3)C2)c1 +488179,Cc1ccc(C)c(S(=O)(=O)NC2CCCC(OC(=O)Nc3ccccc3)C2)c1,437.13073,[M+Cl]-,15.0,val,Cc1ccc(C)c(S(=O)(=O)NC2CCCC(OC(=O)Nc3ccccc3)C2)c1 +488180,Cc1ccc(C)c(S(=O)(=O)NC2CCCC(OC(=O)Nc3ccccc3)C2)c1,447.15953,[M+FA]-,20.0,val,Cc1ccc(C)c(S(=O)(=O)NC2CCCC(OC(=O)Nc3ccccc3)C2)c1 +488181,Cc1ccc(C)c(S(=O)(=O)NC2CCCC(OC(=O)Nc3ccccc3)C2)c1,447.15953,[M+FA]-,20.0,val,Cc1ccc(C)c(S(=O)(=O)NC2CCCC(OC(=O)Nc3ccccc3)C2)c1 +488182,Cc1ccc(C)c(S(=O)(=O)NC2CCCC(OC(=O)Nc3ccccc3)C2)c1,447.15953,[M+FA]-,60.0,val,Cc1ccc(C)c(S(=O)(=O)NC2CCCC(OC(=O)Nc3ccccc3)C2)c1 +488183,Cc1ccc(C)c(S(=O)(=O)NC2CCCC(OC(=O)Nc3ccccc3)C2)c1,447.15953,[M+FA]-,15.0,val,Cc1ccc(C)c(S(=O)(=O)NC2CCCC(OC(=O)Nc3ccccc3)C2)c1 +488184,Cc1ccc(C)c(S(=O)(=O)NC2CCCC(OC(=O)Nc3ccccc3)C2)c1,447.15953,[M+FA]-,20.0,val,Cc1ccc(C)c(S(=O)(=O)NC2CCCC(OC(=O)Nc3ccccc3)C2)c1 +488185,CCOc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NC2CCCCC2)cc1,401.15405,[M-H]-,20.0,val,CCOc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NC2CCCCC2)cc1 +488186,CCOc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NC2CCCCC2)cc1,401.15405,[M-H]-,20.0,val,CCOc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NC2CCCCC2)cc1 +488187,CCOc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NC2CCCCC2)cc1,401.15405,[M-H]-,60.0,val,CCOc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NC2CCCCC2)cc1 +488188,CCOc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NC2CCCCC2)cc1,401.15405,[M-H]-,20.0,val,CCOc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NC2CCCCC2)cc1 +488189,CCOc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NC2CCCCC2)cc1,401.15405,[M-H]-,60.0,val,CCOc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NC2CCCCC2)cc1 +488190,CCOc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NC2CCCCC2)cc1,401.15405,[M-H]-,20.0,val,CCOc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NC2CCCCC2)cc1 +488191,CCOc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NC2CCCCC2)cc1,437.13073,[M+Cl]-,20.0,val,CCOc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NC2CCCCC2)cc1 +488192,CCOc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NC2CCCCC2)cc1,437.13073,[M+Cl]-,20.0,val,CCOc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NC2CCCCC2)cc1 +488193,CCOc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NC2CCCCC2)cc1,437.13073,[M+Cl]-,60.0,val,CCOc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NC2CCCCC2)cc1 +488194,CCOc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NC2CCCCC2)cc1,437.13073,[M+Cl]-,15.0,val,CCOc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NC2CCCCC2)cc1 +488195,CCOc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NC2CCCCC2)cc1,437.13073,[M+Cl]-,20.0,val,CCOc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NC2CCCCC2)cc1 +488196,CCCCOc1ccc(C(=O)Nc2ccc(N3CCCCS3(=O)=O)cc2)cc1,401.15405,[M-H]-,20.0,val,CCCCOc1ccc(C(=O)Nc2ccc(N3CCCCS3(=O)=O)cc2)cc1 +488197,CCCCOc1ccc(C(=O)Nc2ccc(N3CCCCS3(=O)=O)cc2)cc1,401.15405,[M-H]-,20.0,val,CCCCOc1ccc(C(=O)Nc2ccc(N3CCCCS3(=O)=O)cc2)cc1 +488198,CCCCOc1ccc(C(=O)Nc2ccc(N3CCCCS3(=O)=O)cc2)cc1,401.15405,[M-H]-,60.0,val,CCCCOc1ccc(C(=O)Nc2ccc(N3CCCCS3(=O)=O)cc2)cc1 +488199,CCCCOc1ccc(C(=O)Nc2ccc(N3CCCCS3(=O)=O)cc2)cc1,401.15405,[M-H]-,30.0,val,CCCCOc1ccc(C(=O)Nc2ccc(N3CCCCS3(=O)=O)cc2)cc1 +488200,CCCCOc1ccc(C(=O)Nc2ccc(N3CCCCS3(=O)=O)cc2)cc1,401.15405,[M-H]-,20.0,val,CCCCOc1ccc(C(=O)Nc2ccc(N3CCCCS3(=O)=O)cc2)cc1 +488201,COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCCN3C(=O)C(C)C)cc1C,401.15405,[M-H]-,20.0,val,COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCCN3C(=O)C(C)C)cc1C +488202,COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCCN3C(=O)C(C)C)cc1C,401.15405,[M-H]-,20.0,val,COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCCN3C(=O)C(C)C)cc1C +488203,COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCCN3C(=O)C(C)C)cc1C,401.15405,[M-H]-,60.0,val,COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCCN3C(=O)C(C)C)cc1C +488204,COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCCN3C(=O)C(C)C)cc1C,401.15405,[M-H]-,20.0,val,COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCCN3C(=O)C(C)C)cc1C +488205,COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCCN3C(=O)C(C)C)cc1C,401.15405,[M-H]-,60.0,val,COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCCN3C(=O)C(C)C)cc1C +488206,COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCCN3C(=O)C(C)C)cc1C,401.15405,[M-H]-,20.0,val,COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCCN3C(=O)C(C)C)cc1C +488207,CCCCOc1ccc(C(=O)Nc2cc(N3CCCS3(=O)=O)ccc2C)cc1,401.15405,[M-H]-,20.0,val,CCCCOc1ccc(C(=O)Nc2cc(N3CCCS3(=O)=O)ccc2C)cc1 +488208,CCCCOc1ccc(C(=O)Nc2cc(N3CCCS3(=O)=O)ccc2C)cc1,401.15405,[M-H]-,20.0,val,CCCCOc1ccc(C(=O)Nc2cc(N3CCCS3(=O)=O)ccc2C)cc1 +488209,CCCCOc1ccc(C(=O)Nc2cc(N3CCCS3(=O)=O)ccc2C)cc1,401.15405,[M-H]-,45.0,val,CCCCOc1ccc(C(=O)Nc2cc(N3CCCS3(=O)=O)ccc2C)cc1 +488210,CCCCOc1ccc(C(=O)Nc2cc(N3CCCS3(=O)=O)ccc2C)cc1,401.15405,[M-H]-,60.0,val,CCCCOc1ccc(C(=O)Nc2cc(N3CCCS3(=O)=O)ccc2C)cc1 +488211,CCCCOc1ccc(C(=O)Nc2cc(N3CCCS3(=O)=O)ccc2C)cc1,401.15405,[M-H]-,20.0,val,CCCCOc1ccc(C(=O)Nc2cc(N3CCCS3(=O)=O)ccc2C)cc1 +488212,COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCCN3C(=O)C(C)C)cc1C,403.1686,[M+H]+,20.0,val,COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCCN3C(=O)C(C)C)cc1C +488213,COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCCN3C(=O)C(C)C)cc1C,403.1686,[M+H]+,20.0,val,COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCCN3C(=O)C(C)C)cc1C +488214,COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCCN3C(=O)C(C)C)cc1C,403.1686,[M+H]+,60.0,val,COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCCN3C(=O)C(C)C)cc1C +488215,COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCCN3C(=O)C(C)C)cc1C,403.1686,[M+H]+,30.0,val,COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCCN3C(=O)C(C)C)cc1C +488216,COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCCN3C(=O)C(C)C)cc1C,403.1686,[M+H]+,20.0,val,COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCCN3C(=O)C(C)C)cc1C +488217,COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCCN3C(=O)C(C)C)cc1C,403.1686,[M+H]+,30.0,val,COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCCN3C(=O)C(C)C)cc1C +488218,COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCCN3C(=O)C(C)C)cc1C,403.1686,[M+H]+,60.0,val,COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCCN3C(=O)C(C)C)cc1C +488219,COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCCN3C(=O)C(C)C)cc1C,403.1686,[M+H]+,20.0,val,COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCCN3C(=O)C(C)C)cc1C +488220,COc1ccccc1NC(=O)c1ccc(S(=O)(=O)N(C)C2CCCCC2)cc1,403.1686,[M+H]+,30.0,val,COc1ccccc1NC(=O)c1ccc(S(=O)(=O)N(C)C2CCCCC2)cc1 +488221,COc1ccccc1NC(=O)c1ccc(S(=O)(=O)N(C)C2CCCCC2)cc1,403.1686,[M+H]+,30.0,val,COc1ccccc1NC(=O)c1ccc(S(=O)(=O)N(C)C2CCCCC2)cc1 +488222,COc1ccccc1NC(=O)c1ccc(S(=O)(=O)N(C)C2CCCCC2)cc1,403.1686,[M+H]+,20.0,val,COc1ccccc1NC(=O)c1ccc(S(=O)(=O)N(C)C2CCCCC2)cc1 +488223,COc1ccccc1NC(=O)c1ccc(S(=O)(=O)N(C)C2CCCCC2)cc1,403.1686,[M+H]+,60.0,val,COc1ccccc1NC(=O)c1ccc(S(=O)(=O)N(C)C2CCCCC2)cc1 +488224,COc1ccccc1NC(=O)c1ccc(S(=O)(=O)N(C)C2CCCCC2)cc1,403.1686,[M+H]+,30.0,val,COc1ccccc1NC(=O)c1ccc(S(=O)(=O)N(C)C2CCCCC2)cc1 +488225,COc1ccccc1NC(=O)c1ccc(S(=O)(=O)N(C)C2CCCCC2)cc1,403.1686,[M+H]+,30.0,val,COc1ccccc1NC(=O)c1ccc(S(=O)(=O)N(C)C2CCCCC2)cc1 +488226,COc1ccccc1NC(=O)c1ccc(S(=O)(=O)N(C)C2CCCCC2)cc1,403.1686,[M+H]+,60.0,val,COc1ccccc1NC(=O)c1ccc(S(=O)(=O)N(C)C2CCCCC2)cc1 +488227,COc1ccccc1NC(=O)c1ccc(S(=O)(=O)N(C)C2CCCCC2)cc1,403.1686,[M+H]+,20.0,val,COc1ccccc1NC(=O)c1ccc(S(=O)(=O)N(C)C2CCCCC2)cc1 +488228,Cc1ccc(C)c(S(=O)(=O)NC2CCCC(OC(=O)Nc3ccccc3)C2)c1,403.1686,[M+H]+,15.0,val,Cc1ccc(C)c(S(=O)(=O)NC2CCCC(OC(=O)Nc3ccccc3)C2)c1 +488229,Cc1ccc(C)c(S(=O)(=O)NC2CCCC(OC(=O)Nc3ccccc3)C2)c1,403.1686,[M+H]+,15.0,val,Cc1ccc(C)c(S(=O)(=O)NC2CCCC(OC(=O)Nc3ccccc3)C2)c1 +488230,Cc1ccc(C)c(S(=O)(=O)NC2CCCC(OC(=O)Nc3ccccc3)C2)c1,403.1686,[M+H]+,60.0,val,Cc1ccc(C)c(S(=O)(=O)NC2CCCC(OC(=O)Nc3ccccc3)C2)c1 +488231,Cc1ccc(C)c(S(=O)(=O)NC2CCCC(OC(=O)Nc3ccccc3)C2)c1,403.1686,[M+H]+,20.0,val,Cc1ccc(C)c(S(=O)(=O)NC2CCCC(OC(=O)Nc3ccccc3)C2)c1 +488232,Cc1ccc(C)c(S(=O)(=O)NC2CCCC(OC(=O)Nc3ccccc3)C2)c1,403.1686,[M+H]+,15.0,val,Cc1ccc(C)c(S(=O)(=O)NC2CCCC(OC(=O)Nc3ccccc3)C2)c1 +488233,CCOc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NC2CCCCC2)cc1,403.1686,[M+H]+,20.0,val,CCOc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NC2CCCCC2)cc1 +488234,CCOc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NC2CCCCC2)cc1,403.1686,[M+H]+,20.0,val,CCOc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NC2CCCCC2)cc1 +488235,CCOc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NC2CCCCC2)cc1,403.1686,[M+H]+,60.0,val,CCOc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NC2CCCCC2)cc1 +488236,CCOc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NC2CCCCC2)cc1,403.1686,[M+H]+,30.0,val,CCOc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NC2CCCCC2)cc1 +488237,CCOc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NC2CCCCC2)cc1,403.1686,[M+H]+,20.0,val,CCOc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NC2CCCCC2)cc1 +488238,CCOc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NC2CCCCC2)cc1,403.1686,[M+H]+,30.0,val,CCOc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NC2CCCCC2)cc1 +488239,CCOc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NC2CCCCC2)cc1,403.1686,[M+H]+,60.0,val,CCOc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NC2CCCCC2)cc1 +488240,CCOc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NC2CCCCC2)cc1,403.1686,[M+H]+,20.0,val,CCOc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NC2CCCCC2)cc1 +488241,CCCCOc1ccc(C(=O)Nc2cc(N3CCCS3(=O)=O)ccc2C)cc1,403.1686,[M+H]+,20.0,val,CCCCOc1ccc(C(=O)Nc2cc(N3CCCS3(=O)=O)ccc2C)cc1 +488242,CCCCOc1ccc(C(=O)Nc2cc(N3CCCS3(=O)=O)ccc2C)cc1,403.1686,[M+H]+,20.0,val,CCCCOc1ccc(C(=O)Nc2cc(N3CCCS3(=O)=O)ccc2C)cc1 +488243,CCCCOc1ccc(C(=O)Nc2cc(N3CCCS3(=O)=O)ccc2C)cc1,403.1686,[M+H]+,45.0,val,CCCCOc1ccc(C(=O)Nc2cc(N3CCCS3(=O)=O)ccc2C)cc1 +488244,CCCCOc1ccc(C(=O)Nc2cc(N3CCCS3(=O)=O)ccc2C)cc1,403.1686,[M+H]+,60.0,val,CCCCOc1ccc(C(=O)Nc2cc(N3CCCS3(=O)=O)ccc2C)cc1 +488245,CCCCOc1ccc(C(=O)Nc2cc(N3CCCS3(=O)=O)ccc2C)cc1,403.1686,[M+H]+,20.0,val,CCCCOc1ccc(C(=O)Nc2cc(N3CCCS3(=O)=O)ccc2C)cc1 +488246,CCCCOc1ccc(C(=O)Nc2cc(N3CCCS3(=O)=O)ccc2C)cc1,403.1686,[M+H]+,60.0,val,CCCCOc1ccc(C(=O)Nc2cc(N3CCCS3(=O)=O)ccc2C)cc1 +488247,CCCCOc1ccc(C(=O)Nc2cc(N3CCCS3(=O)=O)ccc2C)cc1,403.1686,[M+H]+,45.0,val,CCCCOc1ccc(C(=O)Nc2cc(N3CCCS3(=O)=O)ccc2C)cc1 +488248,CCCCOc1ccc(C(=O)Nc2cc(N3CCCS3(=O)=O)ccc2C)cc1,403.1686,[M+H]+,20.0,val,CCCCOc1ccc(C(=O)Nc2cc(N3CCCS3(=O)=O)ccc2C)cc1 +488249,CCCCOc1ccc(C(=O)Nc2cc(N3CCCS3(=O)=O)ccc2C)cc1,425.15055,[M+Na]+,20.0,val,CCCCOc1ccc(C(=O)Nc2cc(N3CCCS3(=O)=O)ccc2C)cc1 +488250,CCCCOc1ccc(C(=O)Nc2cc(N3CCCS3(=O)=O)ccc2C)cc1,425.15055,[M+Na]+,20.0,val,CCCCOc1ccc(C(=O)Nc2cc(N3CCCS3(=O)=O)ccc2C)cc1 +488251,CCCCOc1ccc(C(=O)Nc2cc(N3CCCS3(=O)=O)ccc2C)cc1,425.15055,[M+Na]+,45.0,val,CCCCOc1ccc(C(=O)Nc2cc(N3CCCS3(=O)=O)ccc2C)cc1 +488252,CCCCOc1ccc(C(=O)Nc2cc(N3CCCS3(=O)=O)ccc2C)cc1,425.15055,[M+Na]+,60.0,val,CCCCOc1ccc(C(=O)Nc2cc(N3CCCS3(=O)=O)ccc2C)cc1 +488253,CCCCOc1ccc(C(=O)Nc2cc(N3CCCS3(=O)=O)ccc2C)cc1,425.15055,[M+Na]+,20.0,val,CCCCOc1ccc(C(=O)Nc2cc(N3CCCS3(=O)=O)ccc2C)cc1 +488254,CCCCOc1ccc(C(=O)Nc2ccc(N3CCCCS3(=O)=O)cc2)cc1,403.1686,[M+H]+,20.0,val,CCCCOc1ccc(C(=O)Nc2ccc(N3CCCCS3(=O)=O)cc2)cc1 +488255,CCCCOc1ccc(C(=O)Nc2ccc(N3CCCCS3(=O)=O)cc2)cc1,403.1686,[M+H]+,20.0,val,CCCCOc1ccc(C(=O)Nc2ccc(N3CCCCS3(=O)=O)cc2)cc1 +488256,CCCCOc1ccc(C(=O)Nc2ccc(N3CCCCS3(=O)=O)cc2)cc1,403.1686,[M+H]+,45.0,val,CCCCOc1ccc(C(=O)Nc2ccc(N3CCCCS3(=O)=O)cc2)cc1 +488257,CCCCOc1ccc(C(=O)Nc2ccc(N3CCCCS3(=O)=O)cc2)cc1,403.1686,[M+H]+,60.0,val,CCCCOc1ccc(C(=O)Nc2ccc(N3CCCCS3(=O)=O)cc2)cc1 +488258,CCCCOc1ccc(C(=O)Nc2ccc(N3CCCCS3(=O)=O)cc2)cc1,403.1686,[M+H]+,20.0,val,CCCCOc1ccc(C(=O)Nc2ccc(N3CCCCS3(=O)=O)cc2)cc1 +488259,CCCCOc1ccc(C(=O)Nc2ccc(N3CCCCS3(=O)=O)cc2)cc1,403.1686,[M+H]+,45.0,val,CCCCOc1ccc(C(=O)Nc2ccc(N3CCCCS3(=O)=O)cc2)cc1 +488260,CCCCOc1ccc(C(=O)Nc2ccc(N3CCCCS3(=O)=O)cc2)cc1,403.1686,[M+H]+,60.0,val,CCCCOc1ccc(C(=O)Nc2ccc(N3CCCCS3(=O)=O)cc2)cc1 +488261,CCCCOc1ccc(C(=O)Nc2ccc(N3CCCCS3(=O)=O)cc2)cc1,403.1686,[M+H]+,20.0,val,CCCCOc1ccc(C(=O)Nc2ccc(N3CCCCS3(=O)=O)cc2)cc1 +488262,Cc1c(C)c(C)c(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(C)CCO3)c(C)c1C,403.1686,[M+H]+,20.0,val,Cc1c(C)c(C)c(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(C)CCO3)c(C)c1C +488263,Cc1c(C)c(C)c(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(C)CCO3)c(C)c1C,403.1686,[M+H]+,20.0,val,Cc1c(C)c(C)c(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(C)CCO3)c(C)c1C +488264,Cc1c(C)c(C)c(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(C)CCO3)c(C)c1C,403.1686,[M+H]+,60.0,val,Cc1c(C)c(C)c(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(C)CCO3)c(C)c1C +488265,Cc1c(C)c(C)c(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(C)CCO3)c(C)c1C,403.1686,[M+H]+,30.0,val,Cc1c(C)c(C)c(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(C)CCO3)c(C)c1C +488266,Cc1c(C)c(C)c(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(C)CCO3)c(C)c1C,403.1686,[M+H]+,20.0,val,Cc1c(C)c(C)c(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(C)CCO3)c(C)c1C +488267,Cc1c(C)c(C)c(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(C)CCO3)c(C)c1C,403.1686,[M+H]+,60.0,val,Cc1c(C)c(C)c(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(C)CCO3)c(C)c1C +488268,Cc1c(C)c(C)c(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(C)CCO3)c(C)c1C,403.1686,[M+H]+,30.0,val,Cc1c(C)c(C)c(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(C)CCO3)c(C)c1C +488269,Cc1c(C)c(C)c(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(C)CCO3)c(C)c1C,403.1686,[M+H]+,20.0,val,Cc1c(C)c(C)c(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(C)CCO3)c(C)c1C +488270,CCOc1c(OC)cc(CNC(=O)C2CCCCN2C(=O)c2ccco2)cc1,387.19145,[M+H]+,20.0,val,CCOc1ccc(CNC(=O)C2CCCCN2C(=O)c2ccco2)cc1OC +488271,CCOc1c(OC)cc(CNC(=O)C2CCCCN2C(=O)c2ccco2)cc1,387.19145,[M+H]+,20.0,val,CCOc1ccc(CNC(=O)C2CCCCN2C(=O)c2ccco2)cc1OC +488272,CCOc1c(OC)cc(CNC(=O)C2CCCCN2C(=O)c2ccco2)cc1,387.19145,[M+H]+,60.0,val,CCOc1ccc(CNC(=O)C2CCCCN2C(=O)c2ccco2)cc1OC +488273,CCOc1c(OC)cc(CNC(=O)C2CCCCN2C(=O)c2ccco2)cc1,387.19145,[M+H]+,15.0,val,CCOc1ccc(CNC(=O)C2CCCCN2C(=O)c2ccco2)cc1OC +488274,CCOc1c(OC)cc(CNC(=O)C2CCCCN2C(=O)c2ccco2)cc1,387.19145,[M+H]+,20.0,val,CCOc1ccc(CNC(=O)C2CCCCN2C(=O)c2ccco2)cc1OC +488275,COc1ccc(CC(C)(C)NC[C@H](O)c2c3OCC(=O)Nc3cc(O)c2)cc1,385.1769,[M-H]-,20.0,val,COc1ccc(CC(C)(C)NC[C@H](O)c2cc(O)cc3c2OCC(=O)N3)cc1 +488276,COc1ccc(CC(C)(C)NC[C@H](O)c2c3OCC(=O)Nc3cc(O)c2)cc1,385.1769,[M-H]-,20.0,val,COc1ccc(CC(C)(C)NC[C@H](O)c2cc(O)cc3c2OCC(=O)N3)cc1 +488277,COc1ccc(CC(C)(C)NC[C@H](O)c2c3OCC(=O)Nc3cc(O)c2)cc1,385.1769,[M-H]-,60.0,val,COc1ccc(CC(C)(C)NC[C@H](O)c2cc(O)cc3c2OCC(=O)N3)cc1 +488278,COc1ccc(CC(C)(C)NC[C@H](O)c2c3OCC(=O)Nc3cc(O)c2)cc1,385.1769,[M-H]-,20.0,val,COc1ccc(CC(C)(C)NC[C@H](O)c2cc(O)cc3c2OCC(=O)N3)cc1 +488279,COc1ccc(CC(C)(C)NC[C@H](O)c2c3OCC(=O)Nc3cc(O)c2)cc1,385.1769,[M-H]-,45.0,val,COc1ccc(CC(C)(C)NC[C@H](O)c2cc(O)cc3c2OCC(=O)N3)cc1 +488280,COc1ccc(CC(C)(C)NC[C@H](O)c2c3OCC(=O)Nc3cc(O)c2)cc1,385.1769,[M-H]-,60.0,val,COc1ccc(CC(C)(C)NC[C@H](O)c2cc(O)cc3c2OCC(=O)N3)cc1 +488281,COc1ccc(CC(C)(C)NC[C@H](O)c2c3OCC(=O)Nc3cc(O)c2)cc1,385.1769,[M-H]-,20.0,val,COc1ccc(CC(C)(C)NC[C@H](O)c2cc(O)cc3c2OCC(=O)N3)cc1 +488282,COc1ccc(CC(C)(C)NC[C@H](O)c2c3OCC(=O)Nc3cc(O)c2)cc1,385.1769,[M-H]-,45.0,val,COc1ccc(CC(C)(C)NC[C@H](O)c2cc(O)cc3c2OCC(=O)N3)cc1 +488283,COc1ccc(CC(C)(C)NC[C@H](O)c2c3OCC(=O)Nc3cc(O)c2)cc1,421.15357,[M+Cl]-,20.0,val,COc1ccc(CC(C)(C)NC[C@H](O)c2cc(O)cc3c2OCC(=O)N3)cc1 +488284,COc1ccc(CC(C)(C)NC[C@H](O)c2c3OCC(=O)Nc3cc(O)c2)cc1,421.15357,[M+Cl]-,20.0,val,COc1ccc(CC(C)(C)NC[C@H](O)c2cc(O)cc3c2OCC(=O)N3)cc1 +488285,COc1ccc(CC(C)(C)NC[C@H](O)c2c3OCC(=O)Nc3cc(O)c2)cc1,421.15357,[M+Cl]-,60.0,val,COc1ccc(CC(C)(C)NC[C@H](O)c2cc(O)cc3c2OCC(=O)N3)cc1 +488286,COc1ccc(CC(C)(C)NC[C@H](O)c2c3OCC(=O)Nc3cc(O)c2)cc1,421.15357,[M+Cl]-,15.0,val,COc1ccc(CC(C)(C)NC[C@H](O)c2cc(O)cc3c2OCC(=O)N3)cc1 +488287,COc1ccc(CC(C)(C)NC[C@H](O)c2c3OCC(=O)Nc3cc(O)c2)cc1,421.15357,[M+Cl]-,20.0,val,COc1ccc(CC(C)(C)NC[C@H](O)c2cc(O)cc3c2OCC(=O)N3)cc1 +488288,COc1ccc(CC(C)(C)NC[C@H](O)c2c3OCC(=O)Nc3cc(O)c2)cc1,431.18237,[M+FA]-,20.0,val,COc1ccc(CC(C)(C)NC[C@H](O)c2cc(O)cc3c2OCC(=O)N3)cc1 +488289,COc1ccc(CC(C)(C)NC[C@H](O)c2c3OCC(=O)Nc3cc(O)c2)cc1,431.18237,[M+FA]-,20.0,val,COc1ccc(CC(C)(C)NC[C@H](O)c2cc(O)cc3c2OCC(=O)N3)cc1 +488290,COc1ccc(CC(C)(C)NC[C@H](O)c2c3OCC(=O)Nc3cc(O)c2)cc1,431.18237,[M+FA]-,60.0,val,COc1ccc(CC(C)(C)NC[C@H](O)c2cc(O)cc3c2OCC(=O)N3)cc1 +488291,COc1ccc(CC(C)(C)NC[C@H](O)c2c3OCC(=O)Nc3cc(O)c2)cc1,431.18237,[M+FA]-,15.0,val,COc1ccc(CC(C)(C)NC[C@H](O)c2cc(O)cc3c2OCC(=O)N3)cc1 +488292,COc1ccc(CC(C)(C)NC[C@H](O)c2c3OCC(=O)Nc3cc(O)c2)cc1,431.18237,[M+FA]-,20.0,val,COc1ccc(CC(C)(C)NC[C@H](O)c2cc(O)cc3c2OCC(=O)N3)cc1 +488293,COc1ccc(CC(C)(C)NC[C@H](O)c2c3OCC(=O)Nc3cc(O)c2)cc1,385.1769,[M-H]-,20.0,val,COc1ccc(CC(C)(C)NC[C@H](O)c2cc(O)cc3c2OCC(=O)N3)cc1 +488294,COc1ccc(CC(C)(C)NC[C@H](O)c2c3OCC(=O)Nc3cc(O)c2)cc1,385.1769,[M-H]-,20.0,val,COc1ccc(CC(C)(C)NC[C@H](O)c2cc(O)cc3c2OCC(=O)N3)cc1 +488295,COc1ccc(CC(C)(C)NC[C@H](O)c2c3OCC(=O)Nc3cc(O)c2)cc1,385.1769,[M-H]-,60.0,val,COc1ccc(CC(C)(C)NC[C@H](O)c2cc(O)cc3c2OCC(=O)N3)cc1 +488296,COc1ccc(CC(C)(C)NC[C@H](O)c2c3OCC(=O)Nc3cc(O)c2)cc1,385.1769,[M-H]-,20.0,val,COc1ccc(CC(C)(C)NC[C@H](O)c2cc(O)cc3c2OCC(=O)N3)cc1 +488297,COc1ccc(CC(C)(C)NC[C@H](O)c2c3OCC(=O)Nc3cc(O)c2)cc1,385.1769,[M-H]-,45.0,val,COc1ccc(CC(C)(C)NC[C@H](O)c2cc(O)cc3c2OCC(=O)N3)cc1 +488298,COc1ccc(CC(C)(C)NC[C@H](O)c2c3OCC(=O)Nc3cc(O)c2)cc1,385.1769,[M-H]-,60.0,val,COc1ccc(CC(C)(C)NC[C@H](O)c2cc(O)cc3c2OCC(=O)N3)cc1 +488299,COc1ccc(CC(C)(C)NC[C@H](O)c2c3OCC(=O)Nc3cc(O)c2)cc1,385.1769,[M-H]-,20.0,val,COc1ccc(CC(C)(C)NC[C@H](O)c2cc(O)cc3c2OCC(=O)N3)cc1 +488300,COc1ccc(CC(C)(C)NC[C@H](O)c2c3OCC(=O)Nc3cc(O)c2)cc1,385.1769,[M-H]-,45.0,val,COc1ccc(CC(C)(C)NC[C@H](O)c2cc(O)cc3c2OCC(=O)N3)cc1 +488301,COc1ccc(CC(C)(C)NC[C@H](O)c2c3OCC(=O)Nc3cc(O)c2)cc1,431.18237,[M+FA]-,20.0,val,COc1ccc(CC(C)(C)NC[C@H](O)c2cc(O)cc3c2OCC(=O)N3)cc1 +488302,COc1ccc(CC(C)(C)NC[C@H](O)c2c3OCC(=O)Nc3cc(O)c2)cc1,431.18237,[M+FA]-,20.0,val,COc1ccc(CC(C)(C)NC[C@H](O)c2cc(O)cc3c2OCC(=O)N3)cc1 +488303,COc1ccc(CC(C)(C)NC[C@H](O)c2c3OCC(=O)Nc3cc(O)c2)cc1,431.18237,[M+FA]-,60.0,val,COc1ccc(CC(C)(C)NC[C@H](O)c2cc(O)cc3c2OCC(=O)N3)cc1 +488304,COc1ccc(CC(C)(C)NC[C@H](O)c2c3OCC(=O)Nc3cc(O)c2)cc1,431.18237,[M+FA]-,15.0,val,COc1ccc(CC(C)(C)NC[C@H](O)c2cc(O)cc3c2OCC(=O)N3)cc1 +488305,COc1ccc(CC(C)(C)NC[C@H](O)c2c3OCC(=O)Nc3cc(O)c2)cc1,431.18237,[M+FA]-,20.0,val,COc1ccc(CC(C)(C)NC[C@H](O)c2cc(O)cc3c2OCC(=O)N3)cc1 +488306,COc1ccc(CC(C)(C)NC[C@H](O)c2c3OCC(=O)Nc3cc(O)c2)cc1,387.19145,[M+H]+,20.0,val,COc1ccc(CC(C)(C)NC[C@H](O)c2cc(O)cc3c2OCC(=O)N3)cc1 +488307,COc1ccc(CC(C)(C)NC[C@H](O)c2c3OCC(=O)Nc3cc(O)c2)cc1,387.19145,[M+H]+,20.0,val,COc1ccc(CC(C)(C)NC[C@H](O)c2cc(O)cc3c2OCC(=O)N3)cc1 +488308,COc1ccc(CC(C)(C)NC[C@H](O)c2c3OCC(=O)Nc3cc(O)c2)cc1,387.19145,[M+H]+,60.0,val,COc1ccc(CC(C)(C)NC[C@H](O)c2cc(O)cc3c2OCC(=O)N3)cc1 +488309,COc1ccc(CC(C)(C)NC[C@H](O)c2c3OCC(=O)Nc3cc(O)c2)cc1,387.19145,[M+H]+,30.0,val,COc1ccc(CC(C)(C)NC[C@H](O)c2cc(O)cc3c2OCC(=O)N3)cc1 +488310,COc1ccc(CC(C)(C)NC[C@H](O)c2c3OCC(=O)Nc3cc(O)c2)cc1,387.19145,[M+H]+,20.0,val,COc1ccc(CC(C)(C)NC[C@H](O)c2cc(O)cc3c2OCC(=O)N3)cc1 +488311,COc1ccc(CC(C)(C)NC[C@H](O)c2c3OCC(=O)Nc3cc(O)c2)cc1,387.19145,[M+H]+,60.0,val,COc1ccc(CC(C)(C)NC[C@H](O)c2cc(O)cc3c2OCC(=O)N3)cc1 +488312,COc1ccc(CC(C)(C)NC[C@H](O)c2c3OCC(=O)Nc3cc(O)c2)cc1,387.19145,[M+H]+,30.0,val,COc1ccc(CC(C)(C)NC[C@H](O)c2cc(O)cc3c2OCC(=O)N3)cc1 +488313,COc1ccc(CC(C)(C)NC[C@H](O)c2c3OCC(=O)Nc3cc(O)c2)cc1,387.19145,[M+H]+,20.0,val,COc1ccc(CC(C)(C)NC[C@H](O)c2cc(O)cc3c2OCC(=O)N3)cc1 +488314,COc1ccc(CC(C)(C)NC[C@H](O)c2c3OCC(=O)Nc3cc(O)c2)cc1,387.19145,[M+H]+,20.0,val,COc1ccc(CC(C)(C)NC[C@H](O)c2cc(O)cc3c2OCC(=O)N3)cc1 +488315,COc1ccc(CC(C)(C)NC[C@H](O)c2c3OCC(=O)Nc3cc(O)c2)cc1,387.19145,[M+H]+,20.0,val,COc1ccc(CC(C)(C)NC[C@H](O)c2cc(O)cc3c2OCC(=O)N3)cc1 +488316,COc1ccc(CC(C)(C)NC[C@H](O)c2c3OCC(=O)Nc3cc(O)c2)cc1,387.19145,[M+H]+,15.0,val,COc1ccc(CC(C)(C)NC[C@H](O)c2cc(O)cc3c2OCC(=O)N3)cc1 +488317,COc1ccc(CC(C)(C)NC[C@H](O)c2c3OCC(=O)Nc3cc(O)c2)cc1,387.19145,[M+H]+,60.0,val,COc1ccc(CC(C)(C)NC[C@H](O)c2cc(O)cc3c2OCC(=O)N3)cc1 +488318,COc1ccc(CC(C)(C)NC[C@H](O)c2c3OCC(=O)Nc3cc(O)c2)cc1,387.19145,[M+H]+,30.0,val,COc1ccc(CC(C)(C)NC[C@H](O)c2cc(O)cc3c2OCC(=O)N3)cc1 +488319,COc1ccc(CC(C)(C)NC[C@H](O)c2c3OCC(=O)Nc3cc(O)c2)cc1,387.19145,[M+H]+,20.0,val,COc1ccc(CC(C)(C)NC[C@H](O)c2cc(O)cc3c2OCC(=O)N3)cc1 +488320,COc1ccc(CC(C)(C)NC[C@H](O)c2c3OCC(=O)Nc3cc(O)c2)cc1,387.19145,[M+H]+,60.0,val,COc1ccc(CC(C)(C)NC[C@H](O)c2cc(O)cc3c2OCC(=O)N3)cc1 +488321,COc1ccc(CC(C)(C)NC[C@H](O)c2c3OCC(=O)Nc3cc(O)c2)cc1,387.19145,[M+H]+,20.0,val,COc1ccc(CC(C)(C)NC[C@H](O)c2cc(O)cc3c2OCC(=O)N3)cc1 +488322,Cc1cc(C)cc(NC(=S)N2CCC(Cc3ccccc3)CC2)c1,339.18895,[M+H]+,20.0,val,Cc1cc(C)cc(NC(=S)N2CCC(Cc3ccccc3)CC2)c1 +488323,Cc1cc(C)cc(NC(=S)N2CCC(Cc3ccccc3)CC2)c1,339.18895,[M+H]+,20.0,val,Cc1cc(C)cc(NC(=S)N2CCC(Cc3ccccc3)CC2)c1 +488324,Cc1cc(C)cc(NC(=S)N2CCC(Cc3ccccc3)CC2)c1,339.18895,[M+H]+,60.0,val,Cc1cc(C)cc(NC(=S)N2CCC(Cc3ccccc3)CC2)c1 +488325,Cc1cc(C)cc(NC(=S)N2CCC(Cc3ccccc3)CC2)c1,339.18895,[M+H]+,30.0,val,Cc1cc(C)cc(NC(=S)N2CCC(Cc3ccccc3)CC2)c1 +488326,Cc1cc(C)cc(NC(=S)N2CCC(Cc3ccccc3)CC2)c1,339.18895,[M+H]+,20.0,val,Cc1cc(C)cc(NC(=S)N2CCC(Cc3ccccc3)CC2)c1 +488327,Cc1cc(C)cc(NC(=S)N2CCC(Cc3ccccc3)CC2)c1,339.18895,[M+H]+,30.0,val,Cc1cc(C)cc(NC(=S)N2CCC(Cc3ccccc3)CC2)c1 +488328,Cc1cc(C)cc(NC(=S)N2CCC(Cc3ccccc3)CC2)c1,339.18895,[M+H]+,20.0,val,Cc1cc(C)cc(NC(=S)N2CCC(Cc3ccccc3)CC2)c1 +488329,Cc1cc(C)cc(NC(=S)N2CCC(Cc3ccccc3)CC2)c1,339.18895,[M+H]+,60.0,val,Cc1cc(C)cc(NC(=S)N2CCC(Cc3ccccc3)CC2)c1 +488330,c1ccc(CN2CCN(C3CCCSc4ccccc43)CC2)cc1,339.18895,[M+H]+,20.0,val,c1ccc(CN2CCN(C3CCCSc4ccccc43)CC2)cc1 +488331,c1ccc(CN2CCN(C3CCCSc4ccccc43)CC2)cc1,339.18895,[M+H]+,20.0,val,c1ccc(CN2CCN(C3CCCSc4ccccc43)CC2)cc1 +488332,c1ccc(CN2CCN(C3CCCSc4ccccc43)CC2)cc1,339.18895,[M+H]+,60.0,val,c1ccc(CN2CCN(C3CCCSc4ccccc43)CC2)cc1 +488333,c1ccc(CN2CCN(C3CCCSc4ccccc43)CC2)cc1,339.18895,[M+H]+,30.0,val,c1ccc(CN2CCN(C3CCCSc4ccccc43)CC2)cc1 +488334,c1ccc(CN2CCN(C3CCCSc4ccccc43)CC2)cc1,339.18895,[M+H]+,20.0,val,c1ccc(CN2CCN(C3CCCSc4ccccc43)CC2)cc1 +488335,CCc1nnc2ccc(N3CC4CN(C(=O)Cn5cnc(C)c(C)c5=O)CC4C3)nn12,467.21607,[M+FA]-,20.0,val,CCc1nnc2ccc(N3CC4CN(C(=O)Cn5cnc(C)c(C)c5=O)CC4C3)nn12 +488336,CCc1nnc2ccc(N3CC4CN(C(=O)Cn5cnc(C)c(C)c5=O)CC4C3)nn12,467.21607,[M+FA]-,60.0,val,CCc1nnc2ccc(N3CC4CN(C(=O)Cn5cnc(C)c(C)c5=O)CC4C3)nn12 +488337,CCc1nnc2ccc(N3CC4CN(C(=O)Cn5cnc(C)c(C)c5=O)CC4C3)nn12,467.21607,[M+FA]-,15.0,val,CCc1nnc2ccc(N3CC4CN(C(=O)Cn5cnc(C)c(C)c5=O)CC4C3)nn12 +488338,CCc1nnc2ccc(N3CC4CN(C(=O)Cn5cnc(C)c(C)c5=O)CC4C3)nn12,467.21607,[M+FA]-,20.0,val,CCc1nnc2ccc(N3CC4CN(C(=O)Cn5cnc(C)c(C)c5=O)CC4C3)nn12 +488339,CCc1nnc2ccc(N3CC4CN(C(=O)Cn5cnc(C)c(C)c5=O)CC4C3)nn12,423.22515,[M+H]+,20.0,val,CCc1nnc2ccc(N3CC4CN(C(=O)Cn5cnc(C)c(C)c5=O)CC4C3)nn12 +488340,CCc1nnc2ccc(N3CC4CN(C(=O)Cn5cnc(C)c(C)c5=O)CC4C3)nn12,423.22515,[M+H]+,20.0,val,CCc1nnc2ccc(N3CC4CN(C(=O)Cn5cnc(C)c(C)c5=O)CC4C3)nn12 +488341,CCc1nnc2ccc(N3CC4CN(C(=O)Cn5cnc(C)c(C)c5=O)CC4C3)nn12,423.22515,[M+H]+,60.0,val,CCc1nnc2ccc(N3CC4CN(C(=O)Cn5cnc(C)c(C)c5=O)CC4C3)nn12 +488342,CCc1nnc2ccc(N3CC4CN(C(=O)Cn5cnc(C)c(C)c5=O)CC4C3)nn12,423.22515,[M+H]+,20.0,val,CCc1nnc2ccc(N3CC4CN(C(=O)Cn5cnc(C)c(C)c5=O)CC4C3)nn12 +488343,CCc1nnc2ccc(N3CC4CN(C(=O)Cn5cnc(C)c(C)c5=O)CC4C3)nn12,423.22515,[M+H]+,45.0,val,CCc1nnc2ccc(N3CC4CN(C(=O)Cn5cnc(C)c(C)c5=O)CC4C3)nn12 +488344,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1C=C[C@@]21C=C([C@H](C)O)C(=O)O1,505.11183,[M+Cl]-,30.0,val,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1C=C[C@@]21C=C([C@H](C)O)C(=O)O1 +488345,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1C=C[C@@]21C=C([C@H](C)O)C(=O)O1,515.14063,[M+FA]-,20.0,val,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1C=C[C@@]21C=C([C@H](C)O)C(=O)O1 +488346,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1C=C[C@@]21C=C([C@H](C)O)C(=O)O1,515.14063,[M+FA]-,20.0,val,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1C=C[C@@]21C=C([C@H](C)O)C(=O)O1 +488347,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1C=C[C@@]21C=C([C@H](C)O)C(=O)O1,515.14063,[M+FA]-,60.0,val,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1C=C[C@@]21C=C([C@H](C)O)C(=O)O1 +488348,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1C=C[C@@]21C=C([C@H](C)O)C(=O)O1,515.14063,[M+FA]-,15.0,val,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1C=C[C@@]21C=C([C@H](C)O)C(=O)O1 +488349,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1C=C[C@@]21C=C([C@H](C)O)C(=O)O1,515.14063,[M+FA]-,20.0,val,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1C=C[C@@]21C=C([C@H](C)O)C(=O)O1 +488350,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1C=C[C@@]21C=C([C@H](C)O)C(=O)O1,515.14063,[M+FA]-,60.0,val,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1C=C[C@@]21C=C([C@H](C)O)C(=O)O1 +488351,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1C=C[C@@]21C=C([C@H](C)O)C(=O)O1,515.14063,[M+FA]-,15.0,val,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1C=C[C@@]21C=C([C@H](C)O)C(=O)O1 +488352,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1C=C[C@@]21C=C([C@H](C)O)C(=O)O1,515.14063,[M+FA]-,20.0,val,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1C=C[C@@]21C=C([C@H](C)O)C(=O)O1 +488353,O=C(/C=C/c1cc(O)c(O)cc1)OC1C(O)C=CC(OC2OC(CO)C(O)C(O)C2O)C1O,469.13515,[M-H]-,20.0,val,O=C(/C=C/c1ccc(O)c(O)c1)OC1C(O)C=CC(OC2OC(CO)C(O)C(O)C2O)C1O +488354,O=C(/C=C/c1cc(O)c(O)cc1)OC1C(O)C=CC(OC2OC(CO)C(O)C(O)C2O)C1O,469.13515,[M-H]-,20.0,val,O=C(/C=C/c1ccc(O)c(O)c1)OC1C(O)C=CC(OC2OC(CO)C(O)C(O)C2O)C1O +488355,O=C(/C=C/c1cc(O)c(O)cc1)OC1C(O)C=CC(OC2OC(CO)C(O)C(O)C2O)C1O,469.13515,[M-H]-,60.0,val,O=C(/C=C/c1ccc(O)c(O)c1)OC1C(O)C=CC(OC2OC(CO)C(O)C(O)C2O)C1O +488356,O=C(/C=C/c1cc(O)c(O)cc1)OC1C(O)C=CC(OC2OC(CO)C(O)C(O)C2O)C1O,469.13515,[M-H]-,20.0,val,O=C(/C=C/c1ccc(O)c(O)c1)OC1C(O)C=CC(OC2OC(CO)C(O)C(O)C2O)C1O +488357,O=C(/C=C/c1cc(O)c(O)cc1)OC1C(O)C=CC(OC2OC(CO)C(O)C(O)C2O)C1O,469.13515,[M-H]-,45.0,val,O=C(/C=C/c1ccc(O)c(O)c1)OC1C(O)C=CC(OC2OC(CO)C(O)C(O)C2O)C1O +488358,O=C(/C=C/c1cc(O)c(O)cc1)OC1C(O)C=CC(OC2OC(CO)C(O)C(O)C2O)C1O,505.11183,[M+Cl]-,20.0,val,O=C(/C=C/c1ccc(O)c(O)c1)OC1C(O)C=CC(OC2OC(CO)C(O)C(O)C2O)C1O +488359,O=C(/C=C/c1cc(O)c(O)cc1)OC1C(O)C=CC(OC2OC(CO)C(O)C(O)C2O)C1O,505.11183,[M+Cl]-,20.0,val,O=C(/C=C/c1ccc(O)c(O)c1)OC1C(O)C=CC(OC2OC(CO)C(O)C(O)C2O)C1O +488360,O=C(/C=C/c1cc(O)c(O)cc1)OC1C(O)C=CC(OC2OC(CO)C(O)C(O)C2O)C1O,505.11183,[M+Cl]-,60.0,val,O=C(/C=C/c1ccc(O)c(O)c1)OC1C(O)C=CC(OC2OC(CO)C(O)C(O)C2O)C1O +488361,O=C(/C=C/c1cc(O)c(O)cc1)OC1C(O)C=CC(OC2OC(CO)C(O)C(O)C2O)C1O,505.11183,[M+Cl]-,15.0,val,O=C(/C=C/c1ccc(O)c(O)c1)OC1C(O)C=CC(OC2OC(CO)C(O)C(O)C2O)C1O +488362,O=C(/C=C/c1cc(O)c(O)cc1)OC1C(O)C=CC(OC2OC(CO)C(O)C(O)C2O)C1O,505.11183,[M+Cl]-,20.0,val,O=C(/C=C/c1ccc(O)c(O)c1)OC1C(O)C=CC(OC2OC(CO)C(O)C(O)C2O)C1O +488363,O=C(/C=C/c1cc(O)c(O)cc1)OC1C(O)C=CC(OC2OC(CO)C(O)C(O)C2O)C1O,471.1497,[M+H]+,20.0,val,O=C(/C=C/c1ccc(O)c(O)c1)OC1C(O)C=CC(OC2OC(CO)C(O)C(O)C2O)C1O +488364,O=C(/C=C/c1cc(O)c(O)cc1)OC1C(O)C=CC(OC2OC(CO)C(O)C(O)C2O)C1O,471.1497,[M+H]+,20.0,val,O=C(/C=C/c1ccc(O)c(O)c1)OC1C(O)C=CC(OC2OC(CO)C(O)C(O)C2O)C1O +488365,O=C(/C=C/c1cc(O)c(O)cc1)OC1C(O)C=CC(OC2OC(CO)C(O)C(O)C2O)C1O,471.1497,[M+H]+,60.0,val,O=C(/C=C/c1ccc(O)c(O)c1)OC1C(O)C=CC(OC2OC(CO)C(O)C(O)C2O)C1O +488366,O=C(/C=C/c1cc(O)c(O)cc1)OC1C(O)C=CC(OC2OC(CO)C(O)C(O)C2O)C1O,471.1497,[M+H]+,15.0,val,O=C(/C=C/c1ccc(O)c(O)c1)OC1C(O)C=CC(OC2OC(CO)C(O)C(O)C2O)C1O +488367,O=C(/C=C/c1cc(O)c(O)cc1)OC1C(O)C=CC(OC2OC(CO)C(O)C(O)C2O)C1O,471.1497,[M+H]+,20.0,val,O=C(/C=C/c1ccc(O)c(O)c1)OC1C(O)C=CC(OC2OC(CO)C(O)C(O)C2O)C1O +488368,O=C(/C=C/c1cc(O)c(O)cc1)OC1C(O)C=CC(OC2OC(CO)C(O)C(O)C2O)C1O,488.17625,[M+NH4]+,20.0,val,O=C(/C=C/c1ccc(O)c(O)c1)OC1C(O)C=CC(OC2OC(CO)C(O)C(O)C2O)C1O +488369,O=C(/C=C/c1cc(O)c(O)cc1)OC1C(O)C=CC(OC2OC(CO)C(O)C(O)C2O)C1O,488.17625,[M+NH4]+,20.0,val,O=C(/C=C/c1ccc(O)c(O)c1)OC1C(O)C=CC(OC2OC(CO)C(O)C(O)C2O)C1O +488370,O=C(/C=C/c1cc(O)c(O)cc1)OC1C(O)C=CC(OC2OC(CO)C(O)C(O)C2O)C1O,488.17625,[M+NH4]+,60.0,val,O=C(/C=C/c1ccc(O)c(O)c1)OC1C(O)C=CC(OC2OC(CO)C(O)C(O)C2O)C1O +488371,O=C(/C=C/c1cc(O)c(O)cc1)OC1C(O)C=CC(OC2OC(CO)C(O)C(O)C2O)C1O,488.17625,[M+NH4]+,15.0,val,O=C(/C=C/c1ccc(O)c(O)c1)OC1C(O)C=CC(OC2OC(CO)C(O)C(O)C2O)C1O +488372,O=C(/C=C/c1cc(O)c(O)cc1)OC1C(O)C=CC(OC2OC(CO)C(O)C(O)C2O)C1O,488.17625,[M+NH4]+,20.0,val,O=C(/C=C/c1ccc(O)c(O)c1)OC1C(O)C=CC(OC2OC(CO)C(O)C(O)C2O)C1O +488373,CCNc1cc(N2CCCC(CCC(=O)NCc3cc(F)cc(F)c3)C2)ncn1,438.18777,[M+Cl]-,20.0,val,CCNc1cc(N2CCCC(CCC(=O)NCc3cc(F)cc(F)c3)C2)ncn1 +488374,CCNc1cc(N2CCCC(CCC(=O)NCc3cc(F)cc(F)c3)C2)ncn1,438.18777,[M+Cl]-,20.0,val,CCNc1cc(N2CCCC(CCC(=O)NCc3cc(F)cc(F)c3)C2)ncn1 +488375,CCNc1cc(N2CCCC(CCC(=O)NCc3cc(F)cc(F)c3)C2)ncn1,438.18777,[M+Cl]-,60.0,val,CCNc1cc(N2CCCC(CCC(=O)NCc3cc(F)cc(F)c3)C2)ncn1 +488376,CCNc1cc(N2CCCC(CCC(=O)NCc3cc(F)cc(F)c3)C2)ncn1,438.18777,[M+Cl]-,15.0,val,CCNc1cc(N2CCCC(CCC(=O)NCc3cc(F)cc(F)c3)C2)ncn1 +488377,CCNc1cc(N2CCCC(CCC(=O)NCc3cc(F)cc(F)c3)C2)ncn1,438.18777,[M+Cl]-,20.0,val,CCNc1cc(N2CCCC(CCC(=O)NCc3cc(F)cc(F)c3)C2)ncn1 +488378,CCNc1cc(N2CCCC(CCC(=O)NCc3cc(F)cc(F)c3)C2)ncn1,448.21657,[M+FA]-,20.0,val,CCNc1cc(N2CCCC(CCC(=O)NCc3cc(F)cc(F)c3)C2)ncn1 +488379,CCNc1cc(N2CCCC(CCC(=O)NCc3cc(F)cc(F)c3)C2)ncn1,448.21657,[M+FA]-,20.0,val,CCNc1cc(N2CCCC(CCC(=O)NCc3cc(F)cc(F)c3)C2)ncn1 +488380,CCNc1cc(N2CCCC(CCC(=O)NCc3cc(F)cc(F)c3)C2)ncn1,448.21657,[M+FA]-,60.0,val,CCNc1cc(N2CCCC(CCC(=O)NCc3cc(F)cc(F)c3)C2)ncn1 +488381,CCNc1cc(N2CCCC(CCC(=O)NCc3cc(F)cc(F)c3)C2)ncn1,448.21657,[M+FA]-,15.0,val,CCNc1cc(N2CCCC(CCC(=O)NCc3cc(F)cc(F)c3)C2)ncn1 +488382,CCNc1cc(N2CCCC(CCC(=O)NCc3cc(F)cc(F)c3)C2)ncn1,448.21657,[M+FA]-,20.0,val,CCNc1cc(N2CCCC(CCC(=O)NCc3cc(F)cc(F)c3)C2)ncn1 +488383,CCNc1cc(N2CCCC(CCC(=O)NCc3cc(F)cc(F)c3)C2)ncn1,404.22564,[M+H]+,20.0,val,CCNc1cc(N2CCCC(CCC(=O)NCc3cc(F)cc(F)c3)C2)ncn1 +488384,CCNc1cc(N2CCCC(CCC(=O)NCc3cc(F)cc(F)c3)C2)ncn1,404.22564,[M+H]+,20.0,val,CCNc1cc(N2CCCC(CCC(=O)NCc3cc(F)cc(F)c3)C2)ncn1 +488385,CCNc1cc(N2CCCC(CCC(=O)NCc3cc(F)cc(F)c3)C2)ncn1,404.22564,[M+H]+,60.0,val,CCNc1cc(N2CCCC(CCC(=O)NCc3cc(F)cc(F)c3)C2)ncn1 +488386,CCNc1cc(N2CCCC(CCC(=O)NCc3cc(F)cc(F)c3)C2)ncn1,404.22564,[M+H]+,20.0,val,CCNc1cc(N2CCCC(CCC(=O)NCc3cc(F)cc(F)c3)C2)ncn1 +488387,CCNc1cc(N2CCCC(CCC(=O)NCc3cc(F)cc(F)c3)C2)ncn1,404.22564,[M+H]+,45.0,val,CCNc1cc(N2CCCC(CCC(=O)NCc3cc(F)cc(F)c3)C2)ncn1 +488388,CCNc1cc(N2CCCC(CCC(=O)NCc3cc(F)cc(F)c3)C2)ncn1,404.22564,[M+H]+,60.0,val,CCNc1cc(N2CCCC(CCC(=O)NCc3cc(F)cc(F)c3)C2)ncn1 +488389,CCNc1cc(N2CCCC(CCC(=O)NCc3cc(F)cc(F)c3)C2)ncn1,404.22564,[M+H]+,20.0,val,CCNc1cc(N2CCCC(CCC(=O)NCc3cc(F)cc(F)c3)C2)ncn1 +488390,O=C(CN1CCC2(CC1)NC(=O)N(Cc1ccc(F)cc1)C2=O)NCC1CCCO1,417.19436,[M-H]-,20.0,val,O=C(CN1CCC2(CC1)NC(=O)N(Cc1ccc(F)cc1)C2=O)NCC1CCCO1 +488391,O=C(CN1CCC2(CC1)NC(=O)N(Cc1ccc(F)cc1)C2=O)NCC1CCCO1,417.19436,[M-H]-,20.0,val,O=C(CN1CCC2(CC1)NC(=O)N(Cc1ccc(F)cc1)C2=O)NCC1CCCO1 +488392,O=C(CN1CCC2(CC1)NC(=O)N(Cc1ccc(F)cc1)C2=O)NCC1CCCO1,417.19436,[M-H]-,45.0,val,O=C(CN1CCC2(CC1)NC(=O)N(Cc1ccc(F)cc1)C2=O)NCC1CCCO1 +488393,O=C(CN1CCC2(CC1)NC(=O)N(Cc1ccc(F)cc1)C2=O)NCC1CCCO1,417.19436,[M-H]-,60.0,val,O=C(CN1CCC2(CC1)NC(=O)N(Cc1ccc(F)cc1)C2=O)NCC1CCCO1 +488394,O=C(CN1CCC2(CC1)NC(=O)N(Cc1ccc(F)cc1)C2=O)NCC1CCCO1,417.19436,[M-H]-,20.0,val,O=C(CN1CCC2(CC1)NC(=O)N(Cc1ccc(F)cc1)C2=O)NCC1CCCO1 +488395,O=C(CN1CCC2(CC1)NC(=O)N(Cc1ccc(F)cc1)C2=O)NCC1CCCO1,417.19436,[M-H]-,45.0,val,O=C(CN1CCC2(CC1)NC(=O)N(Cc1ccc(F)cc1)C2=O)NCC1CCCO1 +488396,O=C(CN1CCC2(CC1)NC(=O)N(Cc1ccc(F)cc1)C2=O)NCC1CCCO1,417.19436,[M-H]-,60.0,val,O=C(CN1CCC2(CC1)NC(=O)N(Cc1ccc(F)cc1)C2=O)NCC1CCCO1 +488397,O=C(CN1CCC2(CC1)NC(=O)N(Cc1ccc(F)cc1)C2=O)NCC1CCCO1,417.19436,[M-H]-,20.0,val,O=C(CN1CCC2(CC1)NC(=O)N(Cc1ccc(F)cc1)C2=O)NCC1CCCO1 +488398,O=C(CN1CCC2(CC1)NC(=O)N(Cc1ccc(F)cc1)C2=O)NCC1CCCO1,453.17104,[M+Cl]-,20.0,val,O=C(CN1CCC2(CC1)NC(=O)N(Cc1ccc(F)cc1)C2=O)NCC1CCCO1 +488399,O=C(CN1CCC2(CC1)NC(=O)N(Cc1ccc(F)cc1)C2=O)NCC1CCCO1,453.17104,[M+Cl]-,20.0,val,O=C(CN1CCC2(CC1)NC(=O)N(Cc1ccc(F)cc1)C2=O)NCC1CCCO1 +488400,O=C(CN1CCC2(CC1)NC(=O)N(Cc1ccc(F)cc1)C2=O)NCC1CCCO1,453.17104,[M+Cl]-,60.0,val,O=C(CN1CCC2(CC1)NC(=O)N(Cc1ccc(F)cc1)C2=O)NCC1CCCO1 +488401,O=C(CN1CCC2(CC1)NC(=O)N(Cc1ccc(F)cc1)C2=O)NCC1CCCO1,453.17104,[M+Cl]-,15.0,val,O=C(CN1CCC2(CC1)NC(=O)N(Cc1ccc(F)cc1)C2=O)NCC1CCCO1 +488402,O=C(CN1CCC2(CC1)NC(=O)N(Cc1ccc(F)cc1)C2=O)NCC1CCCO1,453.17104,[M+Cl]-,20.0,val,O=C(CN1CCC2(CC1)NC(=O)N(Cc1ccc(F)cc1)C2=O)NCC1CCCO1 +488403,O=C(CN1CCC2(CC1)NC(=O)N(Cc1ccc(F)cc1)C2=O)NCC1CCCO1,463.19984,[M+FA]-,20.0,val,O=C(CN1CCC2(CC1)NC(=O)N(Cc1ccc(F)cc1)C2=O)NCC1CCCO1 +488404,O=C(CN1CCC2(CC1)NC(=O)N(Cc1ccc(F)cc1)C2=O)NCC1CCCO1,463.19984,[M+FA]-,20.0,val,O=C(CN1CCC2(CC1)NC(=O)N(Cc1ccc(F)cc1)C2=O)NCC1CCCO1 +488405,O=C(CN1CCC2(CC1)NC(=O)N(Cc1ccc(F)cc1)C2=O)NCC1CCCO1,463.19984,[M+FA]-,60.0,val,O=C(CN1CCC2(CC1)NC(=O)N(Cc1ccc(F)cc1)C2=O)NCC1CCCO1 +488406,O=C(CN1CCC2(CC1)NC(=O)N(Cc1ccc(F)cc1)C2=O)NCC1CCCO1,463.19984,[M+FA]-,15.0,val,O=C(CN1CCC2(CC1)NC(=O)N(Cc1ccc(F)cc1)C2=O)NCC1CCCO1 +488407,O=C(CN1CCC2(CC1)NC(=O)N(Cc1ccc(F)cc1)C2=O)NCC1CCCO1,463.19984,[M+FA]-,20.0,val,O=C(CN1CCC2(CC1)NC(=O)N(Cc1ccc(F)cc1)C2=O)NCC1CCCO1 +488408,O=C(CN1CCC2(CC1)NC(=O)N(Cc1ccc(F)cc1)C2=O)NCC1CCCO1,419.20891,[M+H]+,20.0,val,O=C(CN1CCC2(CC1)NC(=O)N(Cc1ccc(F)cc1)C2=O)NCC1CCCO1 +488409,O=C(CN1CCC2(CC1)NC(=O)N(Cc1ccc(F)cc1)C2=O)NCC1CCCO1,419.20891,[M+H]+,20.0,val,O=C(CN1CCC2(CC1)NC(=O)N(Cc1ccc(F)cc1)C2=O)NCC1CCCO1 +488410,O=C(CN1CCC2(CC1)NC(=O)N(Cc1ccc(F)cc1)C2=O)NCC1CCCO1,419.20891,[M+H]+,45.0,val,O=C(CN1CCC2(CC1)NC(=O)N(Cc1ccc(F)cc1)C2=O)NCC1CCCO1 +488411,O=C(CN1CCC2(CC1)NC(=O)N(Cc1ccc(F)cc1)C2=O)NCC1CCCO1,419.20891,[M+H]+,60.0,val,O=C(CN1CCC2(CC1)NC(=O)N(Cc1ccc(F)cc1)C2=O)NCC1CCCO1 +488412,O=C(CN1CCC2(CC1)NC(=O)N(Cc1ccc(F)cc1)C2=O)NCC1CCCO1,419.20891,[M+H]+,20.0,val,O=C(CN1CCC2(CC1)NC(=O)N(Cc1ccc(F)cc1)C2=O)NCC1CCCO1 +488413,O=C(CN1CCC2(CC1)NC(=O)N(Cc1ccc(F)cc1)C2=O)NCC1CCCO1,419.20891,[M+H]+,60.0,val,O=C(CN1CCC2(CC1)NC(=O)N(Cc1ccc(F)cc1)C2=O)NCC1CCCO1 +488414,O=C(CN1CCC2(CC1)NC(=O)N(Cc1ccc(F)cc1)C2=O)NCC1CCCO1,419.20891,[M+H]+,45.0,val,O=C(CN1CCC2(CC1)NC(=O)N(Cc1ccc(F)cc1)C2=O)NCC1CCCO1 +488415,O=C(CN1CCC2(CC1)NC(=O)N(Cc1ccc(F)cc1)C2=O)NCC1CCCO1,419.20891,[M+H]+,20.0,val,O=C(CN1CCC2(CC1)NC(=O)N(Cc1ccc(F)cc1)C2=O)NCC1CCCO1 +488416,C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F,393.17189,[M-H]-,20.0,val,C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F +488417,C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F,393.17189,[M-H]-,20.0,val,C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F +488418,C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F,393.17189,[M-H]-,60.0,val,C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F +488419,C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F,393.17189,[M-H]-,15.0,val,C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F +488420,C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F,393.17189,[M-H]-,20.0,val,C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F +488421,C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F,429.14857,[M+Cl]-,20.0,val,C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F +488422,C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F,429.14857,[M+Cl]-,20.0,val,C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F +488423,C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F,429.14857,[M+Cl]-,60.0,val,C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F +488424,C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F,429.14857,[M+Cl]-,30.0,val,C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F +488425,C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F,429.14857,[M+Cl]-,20.0,val,C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F +488426,C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F,439.17737,[M+FA]-,20.0,val,C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F +488427,C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F,439.17737,[M+FA]-,20.0,val,C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F +488428,C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F,439.17737,[M+FA]-,60.0,val,C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F +488429,C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F,439.17737,[M+FA]-,15.0,val,C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F +488430,C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F,439.17737,[M+FA]-,20.0,val,C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F +488431,C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F,395.18644,[M+H]+,20.0,val,C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F +488432,C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F,395.18644,[M+H]+,20.0,val,C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F +488433,C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F,395.18644,[M+H]+,60.0,val,C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F +488434,C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F,395.18644,[M+H]+,30.0,val,C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F +488435,C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F,395.18644,[M+H]+,20.0,val,C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F +488436,C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F,393.17189,[M-H]-,20.0,val,C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F +488437,C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F,393.17189,[M-H]-,20.0,val,C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F +488438,C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F,393.17189,[M-H]-,60.0,val,C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F +488439,C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F,393.17189,[M-H]-,15.0,val,C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F +488440,C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F,393.17189,[M-H]-,20.0,val,C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F +488441,C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F,393.17189,[M-H]-,60.0,val,C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F +488442,C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F,393.17189,[M-H]-,20.0,val,C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F +488443,C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F,429.14857,[M+Cl]-,20.0,val,C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F +488444,C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F,429.14857,[M+Cl]-,20.0,val,C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F +488445,C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F,429.14857,[M+Cl]-,60.0,val,C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F +488446,C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F,429.14857,[M+Cl]-,30.0,val,C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F +488447,C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F,429.14857,[M+Cl]-,20.0,val,C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F +488448,C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F,439.17737,[M+FA]-,20.0,val,C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F +488449,C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F,439.17737,[M+FA]-,20.0,val,C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F +488450,C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F,439.17737,[M+FA]-,60.0,val,C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F +488451,C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F,439.17737,[M+FA]-,15.0,val,C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F +488452,C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F,439.17737,[M+FA]-,20.0,val,C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F +488453,C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F,439.17737,[M+FA]-,60.0,val,C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F +488454,C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F,439.17737,[M+FA]-,15.0,val,C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F +488455,C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F,439.17737,[M+FA]-,20.0,val,C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F +488456,C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F,395.18644,[M+H]+,20.0,val,C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F +488457,C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F,395.18644,[M+H]+,20.0,val,C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F +488458,C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F,395.18644,[M+H]+,60.0,val,C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F +488459,C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F,395.18644,[M+H]+,15.0,val,C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F +488460,C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F,395.18644,[M+H]+,20.0,val,C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F +488461,C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F,395.18644,[M+H]+,60.0,val,C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F +488462,C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F,395.18644,[M+H]+,15.0,val,C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F +488463,C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F,395.18644,[M+H]+,20.0,val,C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F +488464,O=C(NCC1(Cc2ccccc2)CCCCC1)[C@H]1C[C@@H]1c1c[nH]cn1,336.20814,[M-H]-,20.0,val,O=C(NCC1(Cc2ccccc2)CCCCC1)[C@H]1C[C@@H]1c1c[nH]cn1 +488465,O=C(NCC1(Cc2ccccc2)CCCCC1)[C@H]1C[C@@H]1c1c[nH]cn1,336.20814,[M-H]-,20.0,val,O=C(NCC1(Cc2ccccc2)CCCCC1)[C@H]1C[C@@H]1c1c[nH]cn1 +488466,O=C(NCC1(Cc2ccccc2)CCCCC1)[C@H]1C[C@@H]1c1c[nH]cn1,336.20814,[M-H]-,60.0,val,O=C(NCC1(Cc2ccccc2)CCCCC1)[C@H]1C[C@@H]1c1c[nH]cn1 +488467,O=C(NCC1(Cc2ccccc2)CCCCC1)[C@H]1C[C@@H]1c1c[nH]cn1,336.20814,[M-H]-,20.0,val,O=C(NCC1(Cc2ccccc2)CCCCC1)[C@H]1C[C@@H]1c1c[nH]cn1 +488468,O=C(NCC1(Cc2ccccc2)CCCCC1)[C@H]1C[C@@H]1c1c[nH]cn1,336.20814,[M-H]-,45.0,val,O=C(NCC1(Cc2ccccc2)CCCCC1)[C@H]1C[C@@H]1c1c[nH]cn1 +488469,O=C(NCC1(Cc2ccccc2)CCCCC1)[C@H]1C[C@@H]1c1c[nH]cn1,372.18481,[M+Cl]-,20.0,val,O=C(NCC1(Cc2ccccc2)CCCCC1)[C@H]1C[C@@H]1c1c[nH]cn1 +488470,O=C(NCC1(Cc2ccccc2)CCCCC1)[C@H]1C[C@@H]1c1c[nH]cn1,372.18481,[M+Cl]-,20.0,val,O=C(NCC1(Cc2ccccc2)CCCCC1)[C@H]1C[C@@H]1c1c[nH]cn1 +488471,O=C(NCC1(Cc2ccccc2)CCCCC1)[C@H]1C[C@@H]1c1c[nH]cn1,382.21361,[M+FA]-,20.0,val,O=C(NCC1(Cc2ccccc2)CCCCC1)[C@H]1C[C@@H]1c1c[nH]cn1 +488472,O=C(NCC1(Cc2ccccc2)CCCCC1)[C@H]1C[C@@H]1c1c[nH]cn1,382.21361,[M+FA]-,20.0,val,O=C(NCC1(Cc2ccccc2)CCCCC1)[C@H]1C[C@@H]1c1c[nH]cn1 +488473,O=C(NCC1(Cc2ccccc2)CCCCC1)[C@H]1C[C@@H]1c1c[nH]cn1,382.21361,[M+FA]-,60.0,val,O=C(NCC1(Cc2ccccc2)CCCCC1)[C@H]1C[C@@H]1c1c[nH]cn1 +488474,O=C(NCC1(Cc2ccccc2)CCCCC1)[C@H]1C[C@@H]1c1c[nH]cn1,382.21361,[M+FA]-,15.0,val,O=C(NCC1(Cc2ccccc2)CCCCC1)[C@H]1C[C@@H]1c1c[nH]cn1 +488475,O=C(NCC1(Cc2ccccc2)CCCCC1)[C@H]1C[C@@H]1c1c[nH]cn1,382.21361,[M+FA]-,20.0,val,O=C(NCC1(Cc2ccccc2)CCCCC1)[C@H]1C[C@@H]1c1c[nH]cn1 +488476,O=C(NCC1(Cc2ccccc2)CCCCC1)[C@H]1C[C@@H]1c1c[nH]cn1,338.22269,[M+H]+,20.0,val,O=C(NCC1(Cc2ccccc2)CCCCC1)[C@H]1C[C@@H]1c1c[nH]cn1 +488477,O=C(NCC1(Cc2ccccc2)CCCCC1)[C@H]1C[C@@H]1c1c[nH]cn1,338.22269,[M+H]+,20.0,val,O=C(NCC1(Cc2ccccc2)CCCCC1)[C@H]1C[C@@H]1c1c[nH]cn1 +488478,O=C(NCC1(Cc2ccccc2)CCCCC1)[C@H]1C[C@@H]1c1c[nH]cn1,338.22269,[M+H]+,60.0,val,O=C(NCC1(Cc2ccccc2)CCCCC1)[C@H]1C[C@@H]1c1c[nH]cn1 +488479,O=C(NCC1(Cc2ccccc2)CCCCC1)[C@H]1C[C@@H]1c1c[nH]cn1,338.22269,[M+H]+,30.0,val,O=C(NCC1(Cc2ccccc2)CCCCC1)[C@H]1C[C@@H]1c1c[nH]cn1 +488480,O=C(NCC1(Cc2ccccc2)CCCCC1)[C@H]1C[C@@H]1c1c[nH]cn1,338.22269,[M+H]+,20.0,val,O=C(NCC1(Cc2ccccc2)CCCCC1)[C@H]1C[C@@H]1c1c[nH]cn1 +488481,O=C(NCC1(Cc2ccccc2)CCCCC1)[C@H]1C[C@@H]1c1c[nH]cn1,338.22269,[M+H]+,60.0,val,O=C(NCC1(Cc2ccccc2)CCCCC1)[C@H]1C[C@@H]1c1c[nH]cn1 +488482,O=C(NCC1(Cc2ccccc2)CCCCC1)[C@H]1C[C@@H]1c1c[nH]cn1,338.22269,[M+H]+,30.0,val,O=C(NCC1(Cc2ccccc2)CCCCC1)[C@H]1C[C@@H]1c1c[nH]cn1 +488483,O=C(NCC1(Cc2ccccc2)CCCCC1)[C@H]1C[C@@H]1c1c[nH]cn1,338.22269,[M+H]+,20.0,val,O=C(NCC1(Cc2ccccc2)CCCCC1)[C@H]1C[C@@H]1c1c[nH]cn1 +488484,Cc1cc(OC2CN(C3CCN(Cc4ccccc4)CC3)C2)ccn1,338.22269,[M+H]+,20.0,val,Cc1cc(OC2CN(C3CCN(Cc4ccccc4)CC3)C2)ccn1 +488485,Cc1cc(OC2CN(C3CCN(Cc4ccccc4)CC3)C2)ccn1,338.22269,[M+H]+,20.0,val,Cc1cc(OC2CN(C3CCN(Cc4ccccc4)CC3)C2)ccn1 +488486,Cc1cc(OC2CN(C3CCN(Cc4ccccc4)CC3)C2)ccn1,338.22269,[M+H]+,60.0,val,Cc1cc(OC2CN(C3CCN(Cc4ccccc4)CC3)C2)ccn1 +488487,Cc1cc(OC2CN(C3CCN(Cc4ccccc4)CC3)C2)ccn1,338.22269,[M+H]+,30.0,val,Cc1cc(OC2CN(C3CCN(Cc4ccccc4)CC3)C2)ccn1 +488488,Cc1cc(OC2CN(C3CCN(Cc4ccccc4)CC3)C2)ccn1,338.22269,[M+H]+,20.0,val,Cc1cc(OC2CN(C3CCN(Cc4ccccc4)CC3)C2)ccn1 +488489,Cc1cc(OC2CN(C3CCN(Cc4ccccc4)CC3)C2)ccn1,338.22269,[M+H]+,60.0,val,Cc1cc(OC2CN(C3CCN(Cc4ccccc4)CC3)C2)ccn1 +488490,Cc1cc(OC2CN(C3CCN(Cc4ccccc4)CC3)C2)ccn1,338.22269,[M+H]+,30.0,val,Cc1cc(OC2CN(C3CCN(Cc4ccccc4)CC3)C2)ccn1 +488491,Cc1cc(OC2CN(C3CCN(Cc4ccccc4)CC3)C2)ccn1,338.22269,[M+H]+,20.0,val,Cc1cc(OC2CN(C3CCN(Cc4ccccc4)CC3)C2)ccn1 +488492,CCn1c2ccccc2c2cc(CNCCN3CCOCC3)ccc21,338.22269,[M+H]+,20.0,val,CCn1c2ccccc2c2cc(CNCCN3CCOCC3)ccc21 +488493,CCn1c2ccccc2c2cc(CNCCN3CCOCC3)ccc21,338.22269,[M+H]+,20.0,val,CCn1c2ccccc2c2cc(CNCCN3CCOCC3)ccc21 +488494,CCn1c2ccccc2c2cc(CNCCN3CCOCC3)ccc21,338.22269,[M+H]+,60.0,val,CCn1c2ccccc2c2cc(CNCCN3CCOCC3)ccc21 +488495,CCn1c2ccccc2c2cc(CNCCN3CCOCC3)ccc21,338.22269,[M+H]+,15.0,val,CCn1c2ccccc2c2cc(CNCCN3CCOCC3)ccc21 +488496,CCn1c2ccccc2c2cc(CNCCN3CCOCC3)ccc21,338.22269,[M+H]+,20.0,val,CCn1c2ccccc2c2cc(CNCCN3CCOCC3)ccc21 +488497,CCn1c2ccccc2c2cc(CNCCN3CCOCC3)ccc21,338.22269,[M+H]+,60.0,val,CCn1c2ccccc2c2cc(CNCCN3CCOCC3)ccc21 +488498,CCn1c2ccccc2c2cc(CNCCN3CCOCC3)ccc21,338.22269,[M+H]+,20.0,val,CCn1c2ccccc2c2cc(CNCCN3CCOCC3)ccc21 +488499,CCn1c2ccccc2c2cc(CNCCN3CCOCC3)ccc21,338.22269,[M+H]+,15.0,val,CCn1c2ccccc2c2cc(CNCCN3CCOCC3)ccc21 +488500,CCN(CCNC(=O)c1nc(N2CCSCC2)c2cnn(C)c2n1)c1ccccc1,426.20705,[M+H]+,20.0,val,CCN(CCNC(=O)c1nc(N2CCSCC2)c2cnn(C)c2n1)c1ccccc1 +488501,CCN(CCNC(=O)c1nc(N2CCSCC2)c2cnn(C)c2n1)c1ccccc1,426.20705,[M+H]+,20.0,val,CCN(CCNC(=O)c1nc(N2CCSCC2)c2cnn(C)c2n1)c1ccccc1 +488502,CCN(CCNC(=O)c1nc(N2CCSCC2)c2cnn(C)c2n1)c1ccccc1,426.20705,[M+H]+,30.0,val,CCN(CCNC(=O)c1nc(N2CCSCC2)c2cnn(C)c2n1)c1ccccc1 +488503,CCN(CCNC(=O)c1nc(N2CCSCC2)c2cnn(C)c2n1)c1ccccc1,426.20705,[M+H]+,60.0,val,CCN(CCNC(=O)c1nc(N2CCSCC2)c2cnn(C)c2n1)c1ccccc1 +488504,CCN(CCNC(=O)c1nc(N2CCSCC2)c2cnn(C)c2n1)c1ccccc1,426.20705,[M+H]+,20.0,val,CCN(CCNC(=O)c1nc(N2CCSCC2)c2cnn(C)c2n1)c1ccccc1 +488505,CCN(CCNC(=O)c1nc(N2CCSCC2)c2cnn(C)c2n1)c1ccccc1,426.20705,[M+H]+,45.0,val,CCN(CCNC(=O)c1nc(N2CCSCC2)c2cnn(C)c2n1)c1ccccc1 +488506,CCN(CCNC(=O)c1nc(N2CCSCC2)c2cnn(C)c2n1)c1ccccc1,426.20705,[M+H]+,60.0,val,CCN(CCNC(=O)c1nc(N2CCSCC2)c2cnn(C)c2n1)c1ccccc1 +488507,CCN(CCNC(=O)c1nc(N2CCSCC2)c2cnn(C)c2n1)c1ccccc1,426.20705,[M+H]+,20.0,val,CCN(CCNC(=O)c1nc(N2CCSCC2)c2cnn(C)c2n1)c1ccccc1 +488508,O=C(NCCC(CCO)c1cccs1)C1(c2ccccc2)CCOCC1,372.16389,[M-H]-,20.0,val,O=C(NCCC(CCO)c1cccs1)C1(c2ccccc2)CCOCC1 +488509,O=C(NCCC(CCO)c1cccs1)C1(c2ccccc2)CCOCC1,372.16389,[M-H]-,20.0,val,O=C(NCCC(CCO)c1cccs1)C1(c2ccccc2)CCOCC1 +488510,O=C(NCCC(CCO)c1cccs1)C1(c2ccccc2)CCOCC1,372.16389,[M-H]-,30.0,val,O=C(NCCC(CCO)c1cccs1)C1(c2ccccc2)CCOCC1 +488511,O=C(NCCC(CCO)c1cccs1)C1(c2ccccc2)CCOCC1,372.16389,[M-H]-,20.0,val,O=C(NCCC(CCO)c1cccs1)C1(c2ccccc2)CCOCC1 +488512,O=C(NCCC(CCO)c1cccs1)C1(c2ccccc2)CCOCC1,372.16389,[M-H]-,20.0,val,O=C(NCCC(CCO)c1cccs1)C1(c2ccccc2)CCOCC1 +488513,O=C(NCCC(CCO)c1cccs1)C1(c2ccccc2)CCOCC1,372.16389,[M-H]-,30.0,val,O=C(NCCC(CCO)c1cccs1)C1(c2ccccc2)CCOCC1 +488514,O=C(NCCC(CCO)c1cccs1)C1(c2ccccc2)CCOCC1,408.14057,[M+Cl]-,20.0,val,O=C(NCCC(CCO)c1cccs1)C1(c2ccccc2)CCOCC1 +488515,O=C(NCCC(CCO)c1cccs1)C1(c2ccccc2)CCOCC1,408.14057,[M+Cl]-,15.0,val,O=C(NCCC(CCO)c1cccs1)C1(c2ccccc2)CCOCC1 +488516,O=C(NCCC(CCO)c1cccs1)C1(c2ccccc2)CCOCC1,418.16937,[M+FA]-,20.0,val,O=C(NCCC(CCO)c1cccs1)C1(c2ccccc2)CCOCC1 +488517,O=C(NCCC(CCO)c1cccs1)C1(c2ccccc2)CCOCC1,418.16937,[M+FA]-,20.0,val,O=C(NCCC(CCO)c1cccs1)C1(c2ccccc2)CCOCC1 +488518,O=C(NCCC(CCO)c1cccs1)C1(c2ccccc2)CCOCC1,418.16937,[M+FA]-,60.0,val,O=C(NCCC(CCO)c1cccs1)C1(c2ccccc2)CCOCC1 +488519,O=C(NCCC(CCO)c1cccs1)C1(c2ccccc2)CCOCC1,418.16937,[M+FA]-,15.0,val,O=C(NCCC(CCO)c1cccs1)C1(c2ccccc2)CCOCC1 +488520,O=C(NCCC(CCO)c1cccs1)C1(c2ccccc2)CCOCC1,418.16937,[M+FA]-,20.0,val,O=C(NCCC(CCO)c1cccs1)C1(c2ccccc2)CCOCC1 +488521,O=C(NCCC(CCO)c1cccs1)C1(c2ccccc2)CCOCC1,418.16937,[M+FA]-,15.0,val,O=C(NCCC(CCO)c1cccs1)C1(c2ccccc2)CCOCC1 +488522,O=C(NCCC(CCO)c1cccs1)C1(c2ccccc2)CCOCC1,418.16937,[M+FA]-,20.0,val,O=C(NCCC(CCO)c1cccs1)C1(c2ccccc2)CCOCC1 +488523,O=C(NCCC(CCO)c1cccs1)C1(c2ccccc2)CCOCC1,418.16937,[M+FA]-,60.0,val,O=C(NCCC(CCO)c1cccs1)C1(c2ccccc2)CCOCC1 +488524,O=C(NCCC(CCO)c1cccs1)C1(c2ccccc2)CCOCC1,374.17844,[M+H]+,20.0,val,O=C(NCCC(CCO)c1cccs1)C1(c2ccccc2)CCOCC1 +488525,O=C(NCCC(CCO)c1cccs1)C1(c2ccccc2)CCOCC1,374.17844,[M+H]+,20.0,val,O=C(NCCC(CCO)c1cccs1)C1(c2ccccc2)CCOCC1 +488526,O=C(NCCC(CCO)c1cccs1)C1(c2ccccc2)CCOCC1,374.17844,[M+H]+,60.0,val,O=C(NCCC(CCO)c1cccs1)C1(c2ccccc2)CCOCC1 +488527,O=C(NCCC(CCO)c1cccs1)C1(c2ccccc2)CCOCC1,374.17844,[M+H]+,30.0,val,O=C(NCCC(CCO)c1cccs1)C1(c2ccccc2)CCOCC1 +488528,O=C(NCCC(CCO)c1cccs1)C1(c2ccccc2)CCOCC1,374.17844,[M+H]+,20.0,val,O=C(NCCC(CCO)c1cccs1)C1(c2ccccc2)CCOCC1 +488529,O=C(NCCC(CCO)c1cccs1)C1(c2ccccc2)CCOCC1,374.17844,[M+H]+,60.0,val,O=C(NCCC(CCO)c1cccs1)C1(c2ccccc2)CCOCC1 +488530,O=C(NCCC(CCO)c1cccs1)C1(c2ccccc2)CCOCC1,374.17844,[M+H]+,30.0,val,O=C(NCCC(CCO)c1cccs1)C1(c2ccccc2)CCOCC1 +488531,O=C(NCCC(CCO)c1cccs1)C1(c2ccccc2)CCOCC1,374.17844,[M+H]+,20.0,val,O=C(NCCC(CCO)c1cccs1)C1(c2ccccc2)CCOCC1 +488532,CCOc1cc(C)c(C(C)C)cc1S(=O)(=O)N1CCCc2ccccc21,374.17844,[M+H]+,20.0,val,CCOc1cc(C)c(C(C)C)cc1S(=O)(=O)N1CCCc2ccccc21 +488533,CCOc1cc(C)c(C(C)C)cc1S(=O)(=O)N1CCCc2ccccc21,374.17844,[M+H]+,20.0,val,CCOc1cc(C)c(C(C)C)cc1S(=O)(=O)N1CCCc2ccccc21 +488534,CCOc1cc(C)c(C(C)C)cc1S(=O)(=O)N1CCCc2ccccc21,374.17844,[M+H]+,60.0,val,CCOc1cc(C)c(C(C)C)cc1S(=O)(=O)N1CCCc2ccccc21 +488535,CCOc1cc(C)c(C(C)C)cc1S(=O)(=O)N1CCCc2ccccc21,374.17844,[M+H]+,30.0,val,CCOc1cc(C)c(C(C)C)cc1S(=O)(=O)N1CCCc2ccccc21 +488536,CCOc1cc(C)c(C(C)C)cc1S(=O)(=O)N1CCCc2ccccc21,374.17844,[M+H]+,20.0,val,CCOc1cc(C)c(C(C)C)cc1S(=O)(=O)N1CCCc2ccccc21 +488537,CCOc1cc(C)c(C(C)C)cc1S(=O)(=O)N1CCCc2ccccc21,374.17844,[M+H]+,60.0,val,CCOc1cc(C)c(C(C)C)cc1S(=O)(=O)N1CCCc2ccccc21 +488538,CCOc1cc(C)c(C(C)C)cc1S(=O)(=O)N1CCCc2ccccc21,374.17844,[M+H]+,30.0,val,CCOc1cc(C)c(C(C)C)cc1S(=O)(=O)N1CCCc2ccccc21 +488539,CCOc1cc(C)c(C(C)C)cc1S(=O)(=O)N1CCCc2ccccc21,374.17844,[M+H]+,20.0,val,CCOc1cc(C)c(C(C)C)cc1S(=O)(=O)N1CCCc2ccccc21 +488540,O=C(C1CCCO1)N1CCC(N2CCC(Oc3ccc(C(F)(F)F)cn3)CC2)CC1,428.21555,[M+H]+,20.0,val,O=C(C1CCCO1)N1CCC(N2CCC(Oc3ccc(C(F)(F)F)cn3)CC2)CC1 +488541,O=C(C1CCCO1)N1CCC(N2CCC(Oc3ccc(C(F)(F)F)cn3)CC2)CC1,428.21555,[M+H]+,20.0,val,O=C(C1CCCO1)N1CCC(N2CCC(Oc3ccc(C(F)(F)F)cn3)CC2)CC1 +488542,O=C(C1CCCO1)N1CCC(N2CCC(Oc3ccc(C(F)(F)F)cn3)CC2)CC1,428.21555,[M+H]+,60.0,val,O=C(C1CCCO1)N1CCC(N2CCC(Oc3ccc(C(F)(F)F)cn3)CC2)CC1 +488543,O=C(C1CCCO1)N1CCC(N2CCC(Oc3ccc(C(F)(F)F)cn3)CC2)CC1,428.21555,[M+H]+,30.0,val,O=C(C1CCCO1)N1CCC(N2CCC(Oc3ccc(C(F)(F)F)cn3)CC2)CC1 +488544,O=C(C1CCCO1)N1CCC(N2CCC(Oc3ccc(C(F)(F)F)cn3)CC2)CC1,428.21555,[M+H]+,20.0,val,O=C(C1CCCO1)N1CCC(N2CCC(Oc3ccc(C(F)(F)F)cn3)CC2)CC1 +488545,O=C(C1CCCO1)N1CCC(N2CCC(Oc3ccc(C(F)(F)F)cn3)CC2)CC1,428.21555,[M+H]+,30.0,val,O=C(C1CCCO1)N1CCC(N2CCC(Oc3ccc(C(F)(F)F)cn3)CC2)CC1 +488546,O=C(C1CCCO1)N1CCC(N2CCC(Oc3ccc(C(F)(F)F)cn3)CC2)CC1,428.21555,[M+H]+,60.0,val,O=C(C1CCCO1)N1CCC(N2CCC(Oc3ccc(C(F)(F)F)cn3)CC2)CC1 +488547,O=C(C1CCCO1)N1CCC(N2CCC(Oc3ccc(C(F)(F)F)cn3)CC2)CC1,428.21555,[M+H]+,20.0,val,O=C(C1CCCO1)N1CCC(N2CCC(Oc3ccc(C(F)(F)F)cn3)CC2)CC1 +488548,OCCOCCN1CCN(C(c2ccccc2)c2ccccc2)CC1,341.22235,[M+H]+,20.0,val,OCCOCCN1CCN(C(c2ccccc2)c2ccccc2)CC1 +488549,OCCOCCN1CCN(C(c2ccccc2)c2ccccc2)CC1,341.22235,[M+H]+,20.0,val,OCCOCCN1CCN(C(c2ccccc2)c2ccccc2)CC1 +488550,OCCOCCN1CCN(C(c2ccccc2)c2ccccc2)CC1,341.22235,[M+H]+,15.0,val,OCCOCCN1CCN(C(c2ccccc2)c2ccccc2)CC1 +488551,OCCOCCN1CCN(C(c2ccccc2)c2ccccc2)CC1,341.22235,[M+H]+,60.0,val,OCCOCCN1CCN(C(c2ccccc2)c2ccccc2)CC1 +488552,OCCOCCN1CCN(C(c2ccccc2)c2ccccc2)CC1,341.22235,[M+H]+,30.0,val,OCCOCCN1CCN(C(c2ccccc2)c2ccccc2)CC1 +488553,OCCOCCN1CCN(C(c2ccccc2)c2ccccc2)CC1,341.22235,[M+H]+,20.0,val,OCCOCCN1CCN(C(c2ccccc2)c2ccccc2)CC1 +488554,OCCOCCN1CCN(C(c2ccccc2)c2ccccc2)CC1,341.22235,[M+H]+,60.0,val,OCCOCCN1CCN(C(c2ccccc2)c2ccccc2)CC1 +488555,OCCOCCN1CCN(C(c2ccccc2)c2ccccc2)CC1,341.22235,[M+H]+,20.0,val,OCCOCCN1CCN(C(c2ccccc2)c2ccccc2)CC1 +488556,OCCOCCN1CCN(C(c2ccccc2)c2ccccc2)CC1,341.22235,[M+H]+,20.0,val,OCCOCCN1CCN(C(c2ccccc2)c2ccccc2)CC1 +488557,OCCOCCN1CCN(C(c2ccccc2)c2ccccc2)CC1,341.22235,[M+H]+,20.0,val,OCCOCCN1CCN(C(c2ccccc2)c2ccccc2)CC1 +488558,OCCOCCN1CCN(C(c2ccccc2)c2ccccc2)CC1,341.22235,[M+H]+,60.0,val,OCCOCCN1CCN(C(c2ccccc2)c2ccccc2)CC1 +488559,OCCOCCN1CCN(C(c2ccccc2)c2ccccc2)CC1,341.22235,[M+H]+,30.0,val,OCCOCCN1CCN(C(c2ccccc2)c2ccccc2)CC1 +488560,OCCOCCN1CCN(C(c2ccccc2)c2ccccc2)CC1,341.22235,[M+H]+,20.0,val,OCCOCCN1CCN(C(c2ccccc2)c2ccccc2)CC1 +488561,OCCOCCN1CCN(C(c2ccccc2)c2ccccc2)CC1,341.22235,[M+H]+,60.0,val,OCCOCCN1CCN(C(c2ccccc2)c2ccccc2)CC1 +488562,OCCOCCN1CCN(C(c2ccccc2)c2ccccc2)CC1,341.22235,[M+H]+,30.0,val,OCCOCCN1CCN(C(c2ccccc2)c2ccccc2)CC1 +488563,OCCOCCN1CCN(C(c2ccccc2)c2ccccc2)CC1,341.22235,[M+H]+,20.0,val,OCCOCCN1CCN(C(c2ccccc2)c2ccccc2)CC1 +488564,Cc1ccc(COc2ccccc2CNCCN2CCOCC2)cc1,341.22235,[M+H]+,20.0,val,Cc1ccc(COc2ccccc2CNCCN2CCOCC2)cc1 +488565,Cc1ccc(COc2ccccc2CNCCN2CCOCC2)cc1,341.22235,[M+H]+,20.0,val,Cc1ccc(COc2ccccc2CNCCN2CCOCC2)cc1 +488566,Cc1ccc(COc2ccccc2CNCCN2CCOCC2)cc1,341.22235,[M+H]+,60.0,val,Cc1ccc(COc2ccccc2CNCCN2CCOCC2)cc1 +488567,Cc1ccc(COc2ccccc2CNCCN2CCOCC2)cc1,341.22235,[M+H]+,30.0,val,Cc1ccc(COc2ccccc2CNCCN2CCOCC2)cc1 +488568,Cc1ccc(COc2ccccc2CNCCN2CCOCC2)cc1,341.22235,[M+H]+,20.0,val,Cc1ccc(COc2ccccc2CNCCN2CCOCC2)cc1 +488569,Cc1ccc(COc2ccccc2CNCCN2CCOCC2)cc1,341.22235,[M+H]+,60.0,val,Cc1ccc(COc2ccccc2CNCCN2CCOCC2)cc1 +488570,Cc1ccc(COc2ccccc2CNCCN2CCOCC2)cc1,341.22235,[M+H]+,30.0,val,Cc1ccc(COc2ccccc2CNCCN2CCOCC2)cc1 +488571,Cc1ccc(COc2ccccc2CNCCN2CCOCC2)cc1,341.22235,[M+H]+,20.0,val,Cc1ccc(COc2ccccc2CNCCN2CCOCC2)cc1 +488572,CC1(C)CC(NC(=O)COc2ccc3ccccc3c2)CC(C)(C)N1,341.22235,[M+H]+,20.0,val,CC1(C)CC(NC(=O)COc2ccc3ccccc3c2)CC(C)(C)N1 +488573,CC1(C)CC(NC(=O)COc2ccc3ccccc3c2)CC(C)(C)N1,341.22235,[M+H]+,20.0,val,CC1(C)CC(NC(=O)COc2ccc3ccccc3c2)CC(C)(C)N1 +488574,CC1(C)CC(NC(=O)COc2ccc3ccccc3c2)CC(C)(C)N1,341.22235,[M+H]+,60.0,val,CC1(C)CC(NC(=O)COc2ccc3ccccc3c2)CC(C)(C)N1 +488575,CC1(C)CC(NC(=O)COc2ccc3ccccc3c2)CC(C)(C)N1,341.22235,[M+H]+,30.0,val,CC1(C)CC(NC(=O)COc2ccc3ccccc3c2)CC(C)(C)N1 +488576,CC1(C)CC(NC(=O)COc2ccc3ccccc3c2)CC(C)(C)N1,341.22235,[M+H]+,20.0,val,CC1(C)CC(NC(=O)COc2ccc3ccccc3c2)CC(C)(C)N1 +488577,CC1(C)CC(NC(=O)COc2ccc3ccccc3c2)CC(C)(C)N1,341.22235,[M+H]+,60.0,val,CC1(C)CC(NC(=O)COc2ccc3ccccc3c2)CC(C)(C)N1 +488578,CC1(C)CC(NC(=O)COc2ccc3ccccc3c2)CC(C)(C)N1,341.22235,[M+H]+,30.0,val,CC1(C)CC(NC(=O)COc2ccc3ccccc3c2)CC(C)(C)N1 +488579,CC1(C)CC(NC(=O)COc2ccc3ccccc3c2)CC(C)(C)N1,341.22235,[M+H]+,20.0,val,CC1(C)CC(NC(=O)COc2ccc3ccccc3c2)CC(C)(C)N1 +488580,Cc1cc(C)c(C(=O)NCC2CCN(Cc3ccco3)CC2)c(C)c1,341.22235,[M+H]+,20.0,val,Cc1cc(C)c(C(=O)NCC2CCN(Cc3ccco3)CC2)c(C)c1 +488581,Cc1cc(C)c(C(=O)NCC2CCN(Cc3ccco3)CC2)c(C)c1,341.22235,[M+H]+,20.0,val,Cc1cc(C)c(C(=O)NCC2CCN(Cc3ccco3)CC2)c(C)c1 +488582,Cc1cc(C)c(C(=O)NCC2CCN(Cc3ccco3)CC2)c(C)c1,341.22235,[M+H]+,60.0,val,Cc1cc(C)c(C(=O)NCC2CCN(Cc3ccco3)CC2)c(C)c1 +488583,Cc1cc(C)c(C(=O)NCC2CCN(Cc3ccco3)CC2)c(C)c1,341.22235,[M+H]+,30.0,val,Cc1cc(C)c(C(=O)NCC2CCN(Cc3ccco3)CC2)c(C)c1 +488584,Cc1cc(C)c(C(=O)NCC2CCN(Cc3ccco3)CC2)c(C)c1,341.22235,[M+H]+,20.0,val,Cc1cc(C)c(C(=O)NCC2CCN(Cc3ccco3)CC2)c(C)c1 +488585,Cc1cc(C)c(C(=O)NCC2CCN(Cc3ccco3)CC2)c(C)c1,341.22235,[M+H]+,30.0,val,Cc1cc(C)c(C(=O)NCC2CCN(Cc3ccco3)CC2)c(C)c1 +488586,Cc1cc(C)c(C(=O)NCC2CCN(Cc3ccco3)CC2)c(C)c1,341.22235,[M+H]+,60.0,val,Cc1cc(C)c(C(=O)NCC2CCN(Cc3ccco3)CC2)c(C)c1 +488587,Cc1cc(C)c(C(=O)NCC2CCN(Cc3ccco3)CC2)c(C)c1,341.22235,[M+H]+,20.0,val,Cc1cc(C)c(C(=O)NCC2CCN(Cc3ccco3)CC2)c(C)c1 +488588,O=C(O)c1ccc(CC(=O)N2CCC(NC(=O)C3CCCCC3)CC2)cc1,371.19763,[M-H]-,20.0,val,O=C(O)c1ccc(CC(=O)N2CCC(NC(=O)C3CCCCC3)CC2)cc1 +488589,O=C(O)c1ccc(CC(=O)N2CCC(NC(=O)C3CCCCC3)CC2)cc1,371.19763,[M-H]-,20.0,val,O=C(O)c1ccc(CC(=O)N2CCC(NC(=O)C3CCCCC3)CC2)cc1 +488590,O=C(O)c1ccc(CC(=O)N2CCC(NC(=O)C3CCCCC3)CC2)cc1,371.19763,[M-H]-,60.0,val,O=C(O)c1ccc(CC(=O)N2CCC(NC(=O)C3CCCCC3)CC2)cc1 +488591,O=C(O)c1ccc(CC(=O)N2CCC(NC(=O)C3CCCCC3)CC2)cc1,371.19763,[M-H]-,20.0,val,O=C(O)c1ccc(CC(=O)N2CCC(NC(=O)C3CCCCC3)CC2)cc1 +488592,O=C(O)c1ccc(CC(=O)N2CCC(NC(=O)C3CCCCC3)CC2)cc1,371.19763,[M-H]-,45.0,val,O=C(O)c1ccc(CC(=O)N2CCC(NC(=O)C3CCCCC3)CC2)cc1 +488593,O=C(O)c1ccc(CC(=O)N2CCC(NC(=O)C3CCCCC3)CC2)cc1,371.19763,[M-H]-,60.0,val,O=C(O)c1ccc(CC(=O)N2CCC(NC(=O)C3CCCCC3)CC2)cc1 +488594,O=C(O)c1ccc(CC(=O)N2CCC(NC(=O)C3CCCCC3)CC2)cc1,371.19763,[M-H]-,20.0,val,O=C(O)c1ccc(CC(=O)N2CCC(NC(=O)C3CCCCC3)CC2)cc1 +488595,O=C(O)c1ccc(CC(=O)N2CCC(NC(=O)C3CCCCC3)CC2)cc1,371.19763,[M-H]-,45.0,val,O=C(O)c1ccc(CC(=O)N2CCC(NC(=O)C3CCCCC3)CC2)cc1 +488596,CN1CCC(C(=O)N(Cc2cc3c(cc2)OCO3)C2CCCCC2)CC1=O,373.21218,[M+H]+,20.0,val,CN1CCC(C(=O)N(Cc2ccc3c(c2)OCO3)C2CCCCC2)CC1=O +488597,CN1CCC(C(=O)N(Cc2cc3c(cc2)OCO3)C2CCCCC2)CC1=O,373.21218,[M+H]+,20.0,val,CN1CCC(C(=O)N(Cc2ccc3c(c2)OCO3)C2CCCCC2)CC1=O +488598,CN1CCC(C(=O)N(Cc2cc3c(cc2)OCO3)C2CCCCC2)CC1=O,373.21218,[M+H]+,60.0,val,CN1CCC(C(=O)N(Cc2ccc3c(c2)OCO3)C2CCCCC2)CC1=O +488599,CN1CCC(C(=O)N(Cc2cc3c(cc2)OCO3)C2CCCCC2)CC1=O,373.21218,[M+H]+,15.0,val,CN1CCC(C(=O)N(Cc2ccc3c(c2)OCO3)C2CCCCC2)CC1=O +488600,CN1CCC(C(=O)N(Cc2cc3c(cc2)OCO3)C2CCCCC2)CC1=O,373.21218,[M+H]+,20.0,val,CN1CCC(C(=O)N(Cc2ccc3c(c2)OCO3)C2CCCCC2)CC1=O +488601,CN1CCC(C(=O)N(Cc2cc3c(cc2)OCO3)C2CCCCC2)CC1=O,373.21218,[M+H]+,60.0,val,CN1CCC(C(=O)N(Cc2ccc3c(c2)OCO3)C2CCCCC2)CC1=O +488602,CN1CCC(C(=O)N(Cc2cc3c(cc2)OCO3)C2CCCCC2)CC1=O,373.21218,[M+H]+,15.0,val,CN1CCC(C(=O)N(Cc2ccc3c(c2)OCO3)C2CCCCC2)CC1=O +488603,CN1CCC(C(=O)N(Cc2cc3c(cc2)OCO3)C2CCCCC2)CC1=O,373.21218,[M+H]+,20.0,val,CN1CCC(C(=O)N(Cc2ccc3c(c2)OCO3)C2CCCCC2)CC1=O +488604,O=C(O)c1ccc(CC(=O)N2CCC(NC(=O)C3CCCCC3)CC2)cc1,373.21218,[M+H]+,20.0,val,O=C(O)c1ccc(CC(=O)N2CCC(NC(=O)C3CCCCC3)CC2)cc1 +488605,O=C(O)c1ccc(CC(=O)N2CCC(NC(=O)C3CCCCC3)CC2)cc1,373.21218,[M+H]+,20.0,val,O=C(O)c1ccc(CC(=O)N2CCC(NC(=O)C3CCCCC3)CC2)cc1 +488606,O=C(O)c1ccc(CC(=O)N2CCC(NC(=O)C3CCCCC3)CC2)cc1,373.21218,[M+H]+,60.0,val,O=C(O)c1ccc(CC(=O)N2CCC(NC(=O)C3CCCCC3)CC2)cc1 +488607,O=C(O)c1ccc(CC(=O)N2CCC(NC(=O)C3CCCCC3)CC2)cc1,373.21218,[M+H]+,30.0,val,O=C(O)c1ccc(CC(=O)N2CCC(NC(=O)C3CCCCC3)CC2)cc1 +488608,O=C(O)c1ccc(CC(=O)N2CCC(NC(=O)C3CCCCC3)CC2)cc1,373.21218,[M+H]+,20.0,val,O=C(O)c1ccc(CC(=O)N2CCC(NC(=O)C3CCCCC3)CC2)cc1 +488609,COc1cc2c(cc1)CN(C(=O)C1CC(=O)N(C3CCCCC3)C1)CCO2,373.21218,[M+H]+,20.0,val,COc1ccc2c(c1)OCCN(C(=O)C1CC(=O)N(C3CCCCC3)C1)C2 +488610,COc1cc2c(cc1)CN(C(=O)C1CC(=O)N(C3CCCCC3)C1)CCO2,373.21218,[M+H]+,20.0,val,COc1ccc2c(c1)OCCN(C(=O)C1CC(=O)N(C3CCCCC3)C1)C2 +488611,COc1cc2c(cc1)CN(C(=O)C1CC(=O)N(C3CCCCC3)C1)CCO2,373.21218,[M+H]+,60.0,val,COc1ccc2c(c1)OCCN(C(=O)C1CC(=O)N(C3CCCCC3)C1)C2 +488612,COc1cc2c(cc1)CN(C(=O)C1CC(=O)N(C3CCCCC3)C1)CCO2,373.21218,[M+H]+,30.0,val,COc1ccc2c(c1)OCCN(C(=O)C1CC(=O)N(C3CCCCC3)C1)C2 +488613,COc1cc2c(cc1)CN(C(=O)C1CC(=O)N(C3CCCCC3)C1)CCO2,373.21218,[M+H]+,20.0,val,COc1ccc2c(c1)OCCN(C(=O)C1CC(=O)N(C3CCCCC3)C1)C2 +488614,COCCOc1cc2nccc(Nc3n[nH]c(C)c3C)c2cc1S(=O)(=O)C(C)(C)C,431.17585,[M-H]-,20.0,val,COCCOc1cc2nccc(Nc3n[nH]c(C)c3C)c2cc1S(=O)(=O)C(C)(C)C +488615,COCCOc1cc2nccc(Nc3n[nH]c(C)c3C)c2cc1S(=O)(=O)C(C)(C)C,431.17585,[M-H]-,20.0,val,COCCOc1cc2nccc(Nc3n[nH]c(C)c3C)c2cc1S(=O)(=O)C(C)(C)C +488616,COCCOc1cc2nccc(Nc3n[nH]c(C)c3C)c2cc1S(=O)(=O)C(C)(C)C,431.17585,[M-H]-,60.0,val,COCCOc1cc2nccc(Nc3n[nH]c(C)c3C)c2cc1S(=O)(=O)C(C)(C)C +488617,COCCOc1cc2nccc(Nc3n[nH]c(C)c3C)c2cc1S(=O)(=O)C(C)(C)C,431.17585,[M-H]-,20.0,val,COCCOc1cc2nccc(Nc3n[nH]c(C)c3C)c2cc1S(=O)(=O)C(C)(C)C +488618,COCCOc1cc2nccc(Nc3n[nH]c(C)c3C)c2cc1S(=O)(=O)C(C)(C)C,431.17585,[M-H]-,45.0,val,COCCOc1cc2nccc(Nc3n[nH]c(C)c3C)c2cc1S(=O)(=O)C(C)(C)C +488619,COCCOc1cc2nccc(Nc3n[nH]c(C)c3C)c2cc1S(=O)(=O)C(C)(C)C,433.1904,[M+H]+,20.0,val,COCCOc1cc2nccc(Nc3n[nH]c(C)c3C)c2cc1S(=O)(=O)C(C)(C)C +488620,COCCOc1cc2nccc(Nc3n[nH]c(C)c3C)c2cc1S(=O)(=O)C(C)(C)C,433.1904,[M+H]+,20.0,val,COCCOc1cc2nccc(Nc3n[nH]c(C)c3C)c2cc1S(=O)(=O)C(C)(C)C +488621,COCCOc1cc2nccc(Nc3n[nH]c(C)c3C)c2cc1S(=O)(=O)C(C)(C)C,433.1904,[M+H]+,60.0,val,COCCOc1cc2nccc(Nc3n[nH]c(C)c3C)c2cc1S(=O)(=O)C(C)(C)C +488622,COCCOc1cc2nccc(Nc3n[nH]c(C)c3C)c2cc1S(=O)(=O)C(C)(C)C,433.1904,[M+H]+,30.0,val,COCCOc1cc2nccc(Nc3n[nH]c(C)c3C)c2cc1S(=O)(=O)C(C)(C)C +488623,COCCOc1cc2nccc(Nc3n[nH]c(C)c3C)c2cc1S(=O)(=O)C(C)(C)C,433.1904,[M+H]+,20.0,val,COCCOc1cc2nccc(Nc3n[nH]c(C)c3C)c2cc1S(=O)(=O)C(C)(C)C +488624,COCCOc1cc2nccc(Nc3n[nH]c(C)c3C)c2cc1S(=O)(=O)C(C)(C)C,433.1904,[M+H]+,60.0,val,COCCOc1cc2nccc(Nc3n[nH]c(C)c3C)c2cc1S(=O)(=O)C(C)(C)C +488625,COCCOc1cc2nccc(Nc3n[nH]c(C)c3C)c2cc1S(=O)(=O)C(C)(C)C,433.1904,[M+H]+,30.0,val,COCCOc1cc2nccc(Nc3n[nH]c(C)c3C)c2cc1S(=O)(=O)C(C)(C)C +488626,COCCOc1cc2nccc(Nc3n[nH]c(C)c3C)c2cc1S(=O)(=O)C(C)(C)C,433.1904,[M+H]+,20.0,val,COCCOc1cc2nccc(Nc3n[nH]c(C)c3C)c2cc1S(=O)(=O)C(C)(C)C +488627,COc1c(OC)c(OC)c(C(c2c(O)n3ncnc3s2)N(C)C2CCCCC2)cc1,431.17585,[M-H]-,20.0,val,COc1ccc(C(c2sc3ncnn3c2O)N(C)C2CCCCC2)c(OC)c1OC +488628,COc1c(OC)c(OC)c(C(c2c(O)n3ncnc3s2)N(C)C2CCCCC2)cc1,431.17585,[M-H]-,20.0,val,COc1ccc(C(c2sc3ncnn3c2O)N(C)C2CCCCC2)c(OC)c1OC +488629,COc1c(OC)c(OC)c(C(c2c(O)n3ncnc3s2)N(C)C2CCCCC2)cc1,431.17585,[M-H]-,60.0,val,COc1ccc(C(c2sc3ncnn3c2O)N(C)C2CCCCC2)c(OC)c1OC +488630,COc1c(OC)c(OC)c(C(c2c(O)n3ncnc3s2)N(C)C2CCCCC2)cc1,431.17585,[M-H]-,30.0,val,COc1ccc(C(c2sc3ncnn3c2O)N(C)C2CCCCC2)c(OC)c1OC +488631,COc1c(OC)c(OC)c(C(c2c(O)n3ncnc3s2)N(C)C2CCCCC2)cc1,431.17585,[M-H]-,20.0,val,COc1ccc(C(c2sc3ncnn3c2O)N(C)C2CCCCC2)c(OC)c1OC +488632,COc1c(OC)c(OC)c(C(c2c(O)n3ncnc3s2)N(C)C2CCCCC2)cc1,431.17585,[M-H]-,60.0,val,COc1ccc(C(c2sc3ncnn3c2O)N(C)C2CCCCC2)c(OC)c1OC +488633,COc1c(OC)c(OC)c(C(c2c(O)n3ncnc3s2)N(C)C2CCCCC2)cc1,431.17585,[M-H]-,30.0,val,COc1ccc(C(c2sc3ncnn3c2O)N(C)C2CCCCC2)c(OC)c1OC +488634,COc1c(OC)c(OC)c(C(c2c(O)n3ncnc3s2)N(C)C2CCCCC2)cc1,431.17585,[M-H]-,20.0,val,COc1ccc(C(c2sc3ncnn3c2O)N(C)C2CCCCC2)c(OC)c1OC +488635,CCc1ccc(OCC(O)Cn2c(SC(C)CC)nc3c2c(=O)[nH]c(=O)n3C)cc1,433.1904,[M+H]+,20.0,val,CCc1ccc(OCC(O)Cn2c(SC(C)CC)nc3c2c(=O)[nH]c(=O)n3C)cc1 +488636,CCc1ccc(OCC(O)Cn2c(SC(C)CC)nc3c2c(=O)[nH]c(=O)n3C)cc1,433.1904,[M+H]+,20.0,val,CCc1ccc(OCC(O)Cn2c(SC(C)CC)nc3c2c(=O)[nH]c(=O)n3C)cc1 +488637,CCc1ccc(OCC(O)Cn2c(SC(C)CC)nc3c2c(=O)[nH]c(=O)n3C)cc1,433.1904,[M+H]+,60.0,val,CCc1ccc(OCC(O)Cn2c(SC(C)CC)nc3c2c(=O)[nH]c(=O)n3C)cc1 +488638,CCc1ccc(OCC(O)Cn2c(SC(C)CC)nc3c2c(=O)[nH]c(=O)n3C)cc1,433.1904,[M+H]+,30.0,val,CCc1ccc(OCC(O)Cn2c(SC(C)CC)nc3c2c(=O)[nH]c(=O)n3C)cc1 +488639,CCc1ccc(OCC(O)Cn2c(SC(C)CC)nc3c2c(=O)[nH]c(=O)n3C)cc1,433.1904,[M+H]+,20.0,val,CCc1ccc(OCC(O)Cn2c(SC(C)CC)nc3c2c(=O)[nH]c(=O)n3C)cc1 +488640,COc1c(OC)c(OC)c(C(c2c(O)n3ncnc3s2)N(C)C2CCCCC2)cc1,433.1904,[M+H]+,20.0,val,COc1ccc(C(c2sc3ncnn3c2O)N(C)C2CCCCC2)c(OC)c1OC +488641,COc1c(OC)c(OC)c(C(c2c(O)n3ncnc3s2)N(C)C2CCCCC2)cc1,433.1904,[M+H]+,20.0,val,COc1ccc(C(c2sc3ncnn3c2O)N(C)C2CCCCC2)c(OC)c1OC +488642,COc1c(OC)c(OC)c(C(c2c(O)n3ncnc3s2)N(C)C2CCCCC2)cc1,433.1904,[M+H]+,60.0,val,COc1ccc(C(c2sc3ncnn3c2O)N(C)C2CCCCC2)c(OC)c1OC +488643,COc1c(OC)c(OC)c(C(c2c(O)n3ncnc3s2)N(C)C2CCCCC2)cc1,433.1904,[M+H]+,30.0,val,COc1ccc(C(c2sc3ncnn3c2O)N(C)C2CCCCC2)c(OC)c1OC +488644,COc1c(OC)c(OC)c(C(c2c(O)n3ncnc3s2)N(C)C2CCCCC2)cc1,433.1904,[M+H]+,20.0,val,COc1ccc(C(c2sc3ncnn3c2O)N(C)C2CCCCC2)c(OC)c1OC +488645,COc1c(OC)c(OC)c(C(c2c(O)n3ncnc3s2)N(C)C2CCCCC2)cc1,433.1904,[M+H]+,60.0,val,COc1ccc(C(c2sc3ncnn3c2O)N(C)C2CCCCC2)c(OC)c1OC +488646,COc1c(OC)c(OC)c(C(c2c(O)n3ncnc3s2)N(C)C2CCCCC2)cc1,433.1904,[M+H]+,30.0,val,COc1ccc(C(c2sc3ncnn3c2O)N(C)C2CCCCC2)c(OC)c1OC +488647,COc1c(OC)c(OC)c(C(c2c(O)n3ncnc3s2)N(C)C2CCCCC2)cc1,433.1904,[M+H]+,20.0,val,COc1ccc(C(c2sc3ncnn3c2O)N(C)C2CCCCC2)c(OC)c1OC +488648,O=C(NC1CCCCCC1)c1nnc(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)o1,477.18133,[M+FA]-,20.0,val,O=C(NC1CCCCCC1)c1nnc(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)o1 +488649,O=C(NC1CCCCCC1)c1nnc(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)o1,477.18133,[M+FA]-,20.0,val,O=C(NC1CCCCCC1)c1nnc(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)o1 +488650,O=C(NC1CCCCCC1)c1nnc(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)o1,477.18133,[M+FA]-,60.0,val,O=C(NC1CCCCCC1)c1nnc(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)o1 +488651,O=C(NC1CCCCCC1)c1nnc(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)o1,477.18133,[M+FA]-,15.0,val,O=C(NC1CCCCCC1)c1nnc(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)o1 +488652,O=C(NC1CCCCCC1)c1nnc(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)o1,477.18133,[M+FA]-,20.0,val,O=C(NC1CCCCCC1)c1nnc(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)o1 +488653,COc1ccc(CC(=O)NCCCS(=O)(=O)N2CCN(c3ccccn3)CC2)cc1,477.18133,[M+FA]-,20.0,val,COc1ccc(CC(=O)NCCCS(=O)(=O)N2CCN(c3ccccn3)CC2)cc1 +488654,COc1ccc(CC(=O)NCCCS(=O)(=O)N2CCN(c3ccccn3)CC2)cc1,477.18133,[M+FA]-,20.0,val,COc1ccc(CC(=O)NCCCS(=O)(=O)N2CCN(c3ccccn3)CC2)cc1 +488655,COc1ccc(CC(=O)NCCCS(=O)(=O)N2CCN(c3ccccn3)CC2)cc1,477.18133,[M+FA]-,60.0,val,COc1ccc(CC(=O)NCCCS(=O)(=O)N2CCN(c3ccccn3)CC2)cc1 +488656,COc1ccc(CC(=O)NCCCS(=O)(=O)N2CCN(c3ccccn3)CC2)cc1,477.18133,[M+FA]-,15.0,val,COc1ccc(CC(=O)NCCCS(=O)(=O)N2CCN(c3ccccn3)CC2)cc1 +488657,COc1ccc(CC(=O)NCCCS(=O)(=O)N2CCN(c3ccccn3)CC2)cc1,477.18133,[M+FA]-,20.0,val,COc1ccc(CC(=O)NCCCS(=O)(=O)N2CCN(c3ccccn3)CC2)cc1 +488658,COc1ccc(CC(=O)NCCCS(=O)(=O)N2CCN(c3ccccn3)CC2)cc1,477.18133,[M+FA]-,15.0,val,COc1ccc(CC(=O)NCCCS(=O)(=O)N2CCN(c3ccccn3)CC2)cc1 +488659,COc1ccc(CC(=O)NCCCS(=O)(=O)N2CCN(c3ccccn3)CC2)cc1,477.18133,[M+FA]-,60.0,val,COc1ccc(CC(=O)NCCCS(=O)(=O)N2CCN(c3ccccn3)CC2)cc1 +488660,COc1ccc(CC(=O)NCCCS(=O)(=O)N2CCN(c3ccccn3)CC2)cc1,477.18133,[M+FA]-,20.0,val,COc1ccc(CC(=O)NCCCS(=O)(=O)N2CCN(c3ccccn3)CC2)cc1 +488661,CC1CCN(S(=O)(=O)c2ccc(-c3nnc(C(=O)N4CCCCCC4)o3)cc2)CC1,433.1904,[M+H]+,20.0,val,CC1CCN(S(=O)(=O)c2ccc(-c3nnc(C(=O)N4CCCCCC4)o3)cc2)CC1 +488662,CC1CCN(S(=O)(=O)c2ccc(-c3nnc(C(=O)N4CCCCCC4)o3)cc2)CC1,433.1904,[M+H]+,20.0,val,CC1CCN(S(=O)(=O)c2ccc(-c3nnc(C(=O)N4CCCCCC4)o3)cc2)CC1 +488663,CC1CCN(S(=O)(=O)c2ccc(-c3nnc(C(=O)N4CCCCCC4)o3)cc2)CC1,433.1904,[M+H]+,45.0,val,CC1CCN(S(=O)(=O)c2ccc(-c3nnc(C(=O)N4CCCCCC4)o3)cc2)CC1 +488664,CC1CCN(S(=O)(=O)c2ccc(-c3nnc(C(=O)N4CCCCCC4)o3)cc2)CC1,433.1904,[M+H]+,60.0,val,CC1CCN(S(=O)(=O)c2ccc(-c3nnc(C(=O)N4CCCCCC4)o3)cc2)CC1 +488665,CC1CCN(S(=O)(=O)c2ccc(-c3nnc(C(=O)N4CCCCCC4)o3)cc2)CC1,433.1904,[M+H]+,20.0,val,CC1CCN(S(=O)(=O)c2ccc(-c3nnc(C(=O)N4CCCCCC4)o3)cc2)CC1 +488666,COc1ccc(CC(=O)NCCCS(=O)(=O)N2CCN(c3ccccn3)CC2)cc1,433.1904,[M+H]+,30.0,val,COc1ccc(CC(=O)NCCCS(=O)(=O)N2CCN(c3ccccn3)CC2)cc1 +488667,COc1ccc(CC(=O)NCCCS(=O)(=O)N2CCN(c3ccccn3)CC2)cc1,433.1904,[M+H]+,30.0,val,COc1ccc(CC(=O)NCCCS(=O)(=O)N2CCN(c3ccccn3)CC2)cc1 +488668,COc1ccc(CC(=O)NCCCS(=O)(=O)N2CCN(c3ccccn3)CC2)cc1,433.1904,[M+H]+,20.0,val,COc1ccc(CC(=O)NCCCS(=O)(=O)N2CCN(c3ccccn3)CC2)cc1 +488669,COc1ccc(CC(=O)NCCCS(=O)(=O)N2CCN(c3ccccn3)CC2)cc1,433.1904,[M+H]+,60.0,val,COc1ccc(CC(=O)NCCCS(=O)(=O)N2CCN(c3ccccn3)CC2)cc1 +488670,COc1ccc(CC(=O)NCCCS(=O)(=O)N2CCN(c3ccccn3)CC2)cc1,433.1904,[M+H]+,30.0,val,COc1ccc(CC(=O)NCCCS(=O)(=O)N2CCN(c3ccccn3)CC2)cc1 +488671,COc1ccc(CC(=O)NCCCS(=O)(=O)N2CCN(c3ccccn3)CC2)cc1,433.1904,[M+H]+,20.0,val,COc1ccc(CC(=O)NCCCS(=O)(=O)N2CCN(c3ccccn3)CC2)cc1 +488672,COc1ccc(CC(=O)NCCCS(=O)(=O)N2CCN(c3ccccn3)CC2)cc1,433.1904,[M+H]+,60.0,val,COc1ccc(CC(=O)NCCCS(=O)(=O)N2CCN(c3ccccn3)CC2)cc1 +488673,COc1ccc(CC(=O)NCCCS(=O)(=O)N2CCN(c3ccccn3)CC2)cc1,433.1904,[M+H]+,30.0,val,COc1ccc(CC(=O)NCCCS(=O)(=O)N2CCN(c3ccccn3)CC2)cc1 +488674,Cc1ccc(CN(Cc2cc(=O)n3nc(C(C)C)sc3n2)CC(C)C)cc1,385.20566,[M+H]+,20.0,val,Cc1ccc(CN(Cc2cc(=O)n3nc(C(C)C)sc3n2)CC(C)C)cc1 +488675,Cc1ccc(CN(Cc2cc(=O)n3nc(C(C)C)sc3n2)CC(C)C)cc1,385.20566,[M+H]+,20.0,val,Cc1ccc(CN(Cc2cc(=O)n3nc(C(C)C)sc3n2)CC(C)C)cc1 +488676,Cc1ccc(CN(Cc2cc(=O)n3nc(C(C)C)sc3n2)CC(C)C)cc1,385.20566,[M+H]+,60.0,val,Cc1ccc(CN(Cc2cc(=O)n3nc(C(C)C)sc3n2)CC(C)C)cc1 +488677,Cc1ccc(CN(Cc2cc(=O)n3nc(C(C)C)sc3n2)CC(C)C)cc1,385.20566,[M+H]+,30.0,val,Cc1ccc(CN(Cc2cc(=O)n3nc(C(C)C)sc3n2)CC(C)C)cc1 +488678,Cc1ccc(CN(Cc2cc(=O)n3nc(C(C)C)sc3n2)CC(C)C)cc1,385.20566,[M+H]+,20.0,val,Cc1ccc(CN(Cc2cc(=O)n3nc(C(C)C)sc3n2)CC(C)C)cc1 +488679,Cc1ccc(CN(Cc2cc(=O)n3nc(C(C)C)sc3n2)CC(C)C)cc1,385.20566,[M+H]+,60.0,val,Cc1ccc(CN(Cc2cc(=O)n3nc(C(C)C)sc3n2)CC(C)C)cc1 +488680,Cc1ccc(CN(Cc2cc(=O)n3nc(C(C)C)sc3n2)CC(C)C)cc1,385.20566,[M+H]+,30.0,val,Cc1ccc(CN(Cc2cc(=O)n3nc(C(C)C)sc3n2)CC(C)C)cc1 +488681,Cc1ccc(CN(Cc2cc(=O)n3nc(C(C)C)sc3n2)CC(C)C)cc1,385.20566,[M+H]+,20.0,val,Cc1ccc(CN(Cc2cc(=O)n3nc(C(C)C)sc3n2)CC(C)C)cc1 +488682,CCc1cccc(C)c1NC(=O)CSc1nccnc1N1CCCC(C)C1,385.20566,[M+H]+,20.0,val,CCc1cccc(C)c1NC(=O)CSc1nccnc1N1CCCC(C)C1 +488683,CCc1cccc(C)c1NC(=O)CSc1nccnc1N1CCCC(C)C1,385.20566,[M+H]+,20.0,val,CCc1cccc(C)c1NC(=O)CSc1nccnc1N1CCCC(C)C1 +488684,CCc1cccc(C)c1NC(=O)CSc1nccnc1N1CCCC(C)C1,385.20566,[M+H]+,60.0,val,CCc1cccc(C)c1NC(=O)CSc1nccnc1N1CCCC(C)C1 +488685,CCc1cccc(C)c1NC(=O)CSc1nccnc1N1CCCC(C)C1,385.20566,[M+H]+,30.0,val,CCc1cccc(C)c1NC(=O)CSc1nccnc1N1CCCC(C)C1 +488686,CCc1cccc(C)c1NC(=O)CSc1nccnc1N1CCCC(C)C1,385.20566,[M+H]+,20.0,val,CCc1cccc(C)c1NC(=O)CSc1nccnc1N1CCCC(C)C1 +488687,CCc1cccc(C)c1NC(=O)CSc1nccnc1N1CCCC(C)C1,385.20566,[M+H]+,60.0,val,CCc1cccc(C)c1NC(=O)CSc1nccnc1N1CCCC(C)C1 +488688,CCc1cccc(C)c1NC(=O)CSc1nccnc1N1CCCC(C)C1,385.20566,[M+H]+,30.0,val,CCc1cccc(C)c1NC(=O)CSc1nccnc1N1CCCC(C)C1 +488689,CCc1cccc(C)c1NC(=O)CSc1nccnc1N1CCCC(C)C1,385.20566,[M+H]+,20.0,val,CCc1cccc(C)c1NC(=O)CSc1nccnc1N1CCCC(C)C1 +488690,CCc1nnc2cc(N3CCN(Cc4ccc(C(C)C)cc4)CC3)cnn12,365.24482,[M+H]+,20.0,val,CCc1nnc2cc(N3CCN(Cc4ccc(C(C)C)cc4)CC3)cnn12 +488691,CCc1nnc2cc(N3CCN(Cc4ccc(C(C)C)cc4)CC3)cnn12,365.24482,[M+H]+,20.0,val,CCc1nnc2cc(N3CCN(Cc4ccc(C(C)C)cc4)CC3)cnn12 +488692,CCc1nnc2cc(N3CCN(Cc4ccc(C(C)C)cc4)CC3)cnn12,365.24482,[M+H]+,60.0,val,CCc1nnc2cc(N3CCN(Cc4ccc(C(C)C)cc4)CC3)cnn12 +488693,CCc1nnc2cc(N3CCN(Cc4ccc(C(C)C)cc4)CC3)cnn12,365.24482,[M+H]+,20.0,val,CCc1nnc2cc(N3CCN(Cc4ccc(C(C)C)cc4)CC3)cnn12 +488694,CCc1nnc2cc(N3CCN(Cc4ccc(C(C)C)cc4)CC3)cnn12,365.24482,[M+H]+,45.0,val,CCc1nnc2cc(N3CCN(Cc4ccc(C(C)C)cc4)CC3)cnn12 +488695,CCc1nnc2cc(N3CCN(Cc4ccc(C(C)C)cc4)CC3)cnn12,365.24482,[M+H]+,60.0,val,CCc1nnc2cc(N3CCN(Cc4ccc(C(C)C)cc4)CC3)cnn12 +488696,CCc1nnc2cc(N3CCN(Cc4ccc(C(C)C)cc4)CC3)cnn12,365.24482,[M+H]+,20.0,val,CCc1nnc2cc(N3CCN(Cc4ccc(C(C)C)cc4)CC3)cnn12 +488697,CCc1nnc2cc(N3CCN(Cc4ccc(C(C)C)cc4)CC3)cnn12,365.24482,[M+H]+,45.0,val,CCc1nnc2cc(N3CCN(Cc4ccc(C(C)C)cc4)CC3)cnn12 +488698,CC(=O)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]12C,313.21621,[M+H]+,20.0,val,CC(=O)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]12C +488699,CC(=O)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]12C,313.21621,[M+H]+,20.0,val,CC(=O)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]12C +488700,CC(=O)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]12C,313.21621,[M+H]+,60.0,val,CC(=O)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]12C +488701,CC(=O)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]12C,313.21621,[M+H]+,30.0,val,CC(=O)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]12C +488702,CC(=O)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]12C,313.21621,[M+H]+,20.0,val,CC(=O)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]12C +488703,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CC,313.21621,[M+H]+,20.0,val,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CC +488704,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CC,313.21621,[M+H]+,20.0,val,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CC +488705,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CC,313.21621,[M+H]+,60.0,val,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CC +488706,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CC,313.21621,[M+H]+,30.0,val,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CC +488707,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CC,313.21621,[M+H]+,20.0,val,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CC +488708,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CC,313.21621,[M+H]+,20.0,val,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CC +488709,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CC,313.21621,[M+H]+,60.0,val,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CC +488710,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CC,313.21621,[M+H]+,30.0,val,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CC +488711,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CC,313.21621,[M+H]+,20.0,val,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CC +488712,CC(=O)C1=CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,313.21621,[M+H]+,20.0,val,CC(=O)C1=CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C +488713,CC(=O)C1=CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,313.21621,[M+H]+,20.0,val,CC(=O)C1=CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C +488714,CC(=O)C1=CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,313.21621,[M+H]+,60.0,val,CC(=O)C1=CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C +488715,CC(=O)C1=CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,313.21621,[M+H]+,30.0,val,CC(=O)C1=CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C +488716,CC(=O)C1=CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,313.21621,[M+H]+,20.0,val,CC(=O)C1=CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C +488717,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CC,313.21621,[M+H]+,30.0,val,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CC +488718,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CC,313.21621,[M+H]+,30.0,val,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CC +488719,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CC,313.21621,[M+H]+,20.0,val,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CC +488720,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CC,313.21621,[M+H]+,60.0,val,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CC +488721,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CC,313.21621,[M+H]+,30.0,val,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CC +488722,CC(=O)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]12C,313.21621,[M+H]+,20.0,val,CC(=O)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]12C +488723,CC(=O)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]12C,313.21621,[M+H]+,20.0,val,CC(=O)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]12C +488724,CC(=O)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]12C,313.21621,[M+H]+,60.0,val,CC(=O)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]12C +488725,CC(=O)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]12C,313.21621,[M+H]+,30.0,val,CC(=O)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]12C +488726,CC(=O)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]12C,313.21621,[M+H]+,20.0,val,CC(=O)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]12C +488727,CC(=O)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]12C,313.21621,[M+H]+,60.0,val,CC(=O)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]12C +488728,CC(=O)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]12C,313.21621,[M+H]+,30.0,val,CC(=O)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]12C +488729,CC(=O)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]12C,313.21621,[M+H]+,20.0,val,CC(=O)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]12C +488730,C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CC,313.21621,[M+H]+,20.0,val,C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CC +488731,C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CC,313.21621,[M+H]+,20.0,val,C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CC +488732,C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CC,313.21621,[M+H]+,60.0,val,C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CC +488733,C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CC,313.21621,[M+H]+,30.0,val,C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CC +488734,C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CC,313.21621,[M+H]+,20.0,val,C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CC +488735,C/C=C1\C(=O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,313.21621,[M+H]+,20.0,val,C/C=C1\C(=O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C +488736,C/C=C1\C(=O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,313.21621,[M+H]+,20.0,val,C/C=C1\C(=O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C +488737,C/C=C1\C(=O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,313.21621,[M+H]+,45.0,val,C/C=C1\C(=O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C +488738,C/C=C1\C(=O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,313.21621,[M+H]+,60.0,val,C/C=C1\C(=O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C +488739,C/C=C1\C(=O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,313.21621,[M+H]+,20.0,val,C/C=C1\C(=O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C +488740,O=C(/C=C/c1ccc(O)cc1)O[C@H]1[C@H](OC2CCCCC2O)O[C@H](CO)[C@@H](O)[C@@H]1O,423.16606,[M-H]-,20.0,val,O=C(/C=C/c1ccc(O)cc1)O[C@H]1[C@H](OC2CCCCC2O)O[C@H](CO)[C@@H](O)[C@@H]1O +488741,O=C(/C=C/c1ccc(O)cc1)O[C@H]1[C@H](OC2CCCCC2O)O[C@H](CO)[C@@H](O)[C@@H]1O,423.16606,[M-H]-,20.0,val,O=C(/C=C/c1ccc(O)cc1)O[C@H]1[C@H](OC2CCCCC2O)O[C@H](CO)[C@@H](O)[C@@H]1O +488742,O=C(/C=C/c1ccc(O)cc1)O[C@H]1[C@H](OC2CCCCC2O)O[C@H](CO)[C@@H](O)[C@@H]1O,423.16606,[M-H]-,60.0,val,O=C(/C=C/c1ccc(O)cc1)O[C@H]1[C@H](OC2CCCCC2O)O[C@H](CO)[C@@H](O)[C@@H]1O +488743,O=C(/C=C/c1ccc(O)cc1)O[C@H]1[C@H](OC2CCCCC2O)O[C@H](CO)[C@@H](O)[C@@H]1O,423.16606,[M-H]-,20.0,val,O=C(/C=C/c1ccc(O)cc1)O[C@H]1[C@H](OC2CCCCC2O)O[C@H](CO)[C@@H](O)[C@@H]1O +488744,O=C(/C=C/c1ccc(O)cc1)O[C@H]1[C@H](OC2CCCCC2O)O[C@H](CO)[C@@H](O)[C@@H]1O,423.16606,[M-H]-,45.0,val,O=C(/C=C/c1ccc(O)cc1)O[C@H]1[C@H](OC2CCCCC2O)O[C@H](CO)[C@@H](O)[C@@H]1O +488745,O=C(/C=C/c1ccc(O)cc1)O[C@H]1[C@H](OC2CCCCC2O)O[C@H](CO)[C@@H](O)[C@@H]1O,423.16606,[M-H]-,60.0,val,O=C(/C=C/c1ccc(O)cc1)O[C@H]1[C@H](OC2CCCCC2O)O[C@H](CO)[C@@H](O)[C@@H]1O +488746,O=C(/C=C/c1ccc(O)cc1)O[C@H]1[C@H](OC2CCCCC2O)O[C@H](CO)[C@@H](O)[C@@H]1O,423.16606,[M-H]-,20.0,val,O=C(/C=C/c1ccc(O)cc1)O[C@H]1[C@H](OC2CCCCC2O)O[C@H](CO)[C@@H](O)[C@@H]1O +488747,O=C(/C=C/c1ccc(O)cc1)O[C@H]1[C@H](OC2CCCCC2O)O[C@H](CO)[C@@H](O)[C@@H]1O,423.16606,[M-H]-,45.0,val,O=C(/C=C/c1ccc(O)cc1)O[C@H]1[C@H](OC2CCCCC2O)O[C@H](CO)[C@@H](O)[C@@H]1O +488748,O=C(/C=C/c1ccc(O)cc1)O[C@H]1[C@H](OC2CCCCC2O)O[C@H](CO)[C@@H](O)[C@@H]1O,469.17153,[M+FA]-,20.0,val,O=C(/C=C/c1ccc(O)cc1)O[C@H]1[C@H](OC2CCCCC2O)O[C@H](CO)[C@@H](O)[C@@H]1O +488749,O=C(/C=C/c1ccc(O)cc1)O[C@H]1[C@H](OC2CCCCC2O)O[C@H](CO)[C@@H](O)[C@@H]1O,469.17153,[M+FA]-,20.0,val,O=C(/C=C/c1ccc(O)cc1)O[C@H]1[C@H](OC2CCCCC2O)O[C@H](CO)[C@@H](O)[C@@H]1O +488750,O=C(/C=C/c1ccc(O)cc1)O[C@H]1[C@H](OC2CCCCC2O)O[C@H](CO)[C@@H](O)[C@@H]1O,469.17153,[M+FA]-,60.0,val,O=C(/C=C/c1ccc(O)cc1)O[C@H]1[C@H](OC2CCCCC2O)O[C@H](CO)[C@@H](O)[C@@H]1O +488751,O=C(/C=C/c1ccc(O)cc1)O[C@H]1[C@H](OC2CCCCC2O)O[C@H](CO)[C@@H](O)[C@@H]1O,469.17153,[M+FA]-,15.0,val,O=C(/C=C/c1ccc(O)cc1)O[C@H]1[C@H](OC2CCCCC2O)O[C@H](CO)[C@@H](O)[C@@H]1O +488752,O=C(/C=C/c1ccc(O)cc1)O[C@H]1[C@H](OC2CCCCC2O)O[C@H](CO)[C@@H](O)[C@@H]1O,469.17153,[M+FA]-,20.0,val,O=C(/C=C/c1ccc(O)cc1)O[C@H]1[C@H](OC2CCCCC2O)O[C@H](CO)[C@@H](O)[C@@H]1O +488753,C=C1C(=O)O[C@@H]2/C=C(\C)CCC=C(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@@H]12,469.17153,[M+FA]-,20.0,val,C=C1C(=O)O[C@@H]2/C=C(\C)CCC=C(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@@H]12 +488754,C=C1C(=O)O[C@@H]2/C=C(\C)CCC=C(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@@H]12,469.17153,[M+FA]-,20.0,val,C=C1C(=O)O[C@@H]2/C=C(\C)CCC=C(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@@H]12 +488755,C=C1C(=O)O[C@@H]2/C=C(\C)CCC=C(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@@H]12,469.17153,[M+FA]-,60.0,val,C=C1C(=O)O[C@@H]2/C=C(\C)CCC=C(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@@H]12 +488756,C=C1C(=O)O[C@@H]2/C=C(\C)CCC=C(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@@H]12,469.17153,[M+FA]-,15.0,val,C=C1C(=O)O[C@@H]2/C=C(\C)CCC=C(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@@H]12 +488757,C=C1C(=O)O[C@@H]2/C=C(\C)CCC=C(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@@H]12,469.17153,[M+FA]-,20.0,val,C=C1C(=O)O[C@@H]2/C=C(\C)CCC=C(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@@H]12 +488758,CC1=C2C(=O)C=C(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@H]2OC(=O)[C@H](C)[C@@H]2CC1,423.16606,[M-H]-,20.0,val,CC1=C2C(=O)C=C(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@H]2OC(=O)[C@H](C)[C@@H]2CC1 +488759,CC1=C2C(=O)C=C(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@H]2OC(=O)[C@H](C)[C@@H]2CC1,423.16606,[M-H]-,20.0,val,CC1=C2C(=O)C=C(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@H]2OC(=O)[C@H](C)[C@@H]2CC1 +488760,CC1=C2C(=O)C=C(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@H]2OC(=O)[C@H](C)[C@@H]2CC1,423.16606,[M-H]-,60.0,val,CC1=C2C(=O)C=C(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@H]2OC(=O)[C@H](C)[C@@H]2CC1 +488761,CC1=C2C(=O)C=C(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@H]2OC(=O)[C@H](C)[C@@H]2CC1,423.16606,[M-H]-,15.0,val,CC1=C2C(=O)C=C(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@H]2OC(=O)[C@H](C)[C@@H]2CC1 +488762,CC1=C2C(=O)C=C(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@H]2OC(=O)[C@H](C)[C@@H]2CC1,423.16606,[M-H]-,20.0,val,CC1=C2C(=O)C=C(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@H]2OC(=O)[C@H](C)[C@@H]2CC1 +488763,CC1=C2C(=O)C=C(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@H]2OC(=O)[C@H](C)[C@@H]2CC1,423.16606,[M-H]-,60.0,val,CC1=C2C(=O)C=C(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@H]2OC(=O)[C@H](C)[C@@H]2CC1 +488764,CC1=C2C(=O)C=C(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@H]2OC(=O)[C@H](C)[C@@H]2CC1,423.16606,[M-H]-,15.0,val,CC1=C2C(=O)C=C(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@H]2OC(=O)[C@H](C)[C@@H]2CC1 +488765,CC1=C2C(=O)C=C(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@H]2OC(=O)[C@H](C)[C@@H]2CC1,423.16606,[M-H]-,20.0,val,CC1=C2C(=O)C=C(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@H]2OC(=O)[C@H](C)[C@@H]2CC1 +488766,CC1=C2C(=O)C=C(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@H]2OC(=O)[C@H](C)[C@@H]2CC1,469.17153,[M+FA]-,20.0,val,CC1=C2C(=O)C=C(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@H]2OC(=O)[C@H](C)[C@@H]2CC1 +488767,CC1=C2C(=O)C=C(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@H]2OC(=O)[C@H](C)[C@@H]2CC1,469.17153,[M+FA]-,20.0,val,CC1=C2C(=O)C=C(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@H]2OC(=O)[C@H](C)[C@@H]2CC1 +488768,CC1=C2C(=O)C=C(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@H]2OC(=O)[C@H](C)[C@@H]2CC1,469.17153,[M+FA]-,60.0,val,CC1=C2C(=O)C=C(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@H]2OC(=O)[C@H](C)[C@@H]2CC1 +488769,CC1=C2C(=O)C=C(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@H]2OC(=O)[C@H](C)[C@@H]2CC1,469.17153,[M+FA]-,15.0,val,CC1=C2C(=O)C=C(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@H]2OC(=O)[C@H](C)[C@@H]2CC1 +488770,CC1=C2C(=O)C=C(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@H]2OC(=O)[C@H](C)[C@@H]2CC1,469.17153,[M+FA]-,20.0,val,CC1=C2C(=O)C=C(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@H]2OC(=O)[C@H](C)[C@@H]2CC1 +488771,O=C(/C=C/c1ccc(O)cc1)O[C@H]1[C@H](OC2CCCCC2O)O[C@H](CO)[C@@H](O)[C@@H]1O,442.20716,[M+NH4]+,20.0,val,O=C(/C=C/c1ccc(O)cc1)O[C@H]1[C@H](OC2CCCCC2O)O[C@H](CO)[C@@H](O)[C@@H]1O +488772,O=C(/C=C/c1ccc(O)cc1)O[C@H]1[C@H](OC2CCCCC2O)O[C@H](CO)[C@@H](O)[C@@H]1O,442.20716,[M+NH4]+,20.0,val,O=C(/C=C/c1ccc(O)cc1)O[C@H]1[C@H](OC2CCCCC2O)O[C@H](CO)[C@@H](O)[C@@H]1O +488773,O=C(/C=C/c1ccc(O)cc1)O[C@H]1[C@H](OC2CCCCC2O)O[C@H](CO)[C@@H](O)[C@@H]1O,442.20716,[M+NH4]+,60.0,val,O=C(/C=C/c1ccc(O)cc1)O[C@H]1[C@H](OC2CCCCC2O)O[C@H](CO)[C@@H](O)[C@@H]1O +488774,O=C(/C=C/c1ccc(O)cc1)O[C@H]1[C@H](OC2CCCCC2O)O[C@H](CO)[C@@H](O)[C@@H]1O,442.20716,[M+NH4]+,15.0,val,O=C(/C=C/c1ccc(O)cc1)O[C@H]1[C@H](OC2CCCCC2O)O[C@H](CO)[C@@H](O)[C@@H]1O +488775,O=C(/C=C/c1ccc(O)cc1)O[C@H]1[C@H](OC2CCCCC2O)O[C@H](CO)[C@@H](O)[C@@H]1O,442.20716,[M+NH4]+,20.0,val,O=C(/C=C/c1ccc(O)cc1)O[C@H]1[C@H](OC2CCCCC2O)O[C@H](CO)[C@@H](O)[C@@H]1O +488776,CCOC(=O)CNC(=O)[C@H](CSC(=O)N(O)c1ccc(Br)cc1)NC(=O)CC[C@H](N)C(=O)OCC,575.08167,[M-H]-,20.0,val,CCOC(=O)CNC(=O)[C@H](CSC(=O)N(O)c1ccc(Br)cc1)NC(=O)CC[C@H](N)C(=O)OCC +488777,CCOC(=O)CNC(=O)[C@H](CSC(=O)N(O)c1ccc(Br)cc1)NC(=O)CC[C@H](N)C(=O)OCC,575.08167,[M-H]-,20.0,val,CCOC(=O)CNC(=O)[C@H](CSC(=O)N(O)c1ccc(Br)cc1)NC(=O)CC[C@H](N)C(=O)OCC +488778,CCOC(=O)CNC(=O)[C@H](CSC(=O)N(O)c1ccc(Br)cc1)NC(=O)CC[C@H](N)C(=O)OCC,575.08167,[M-H]-,60.0,val,CCOC(=O)CNC(=O)[C@H](CSC(=O)N(O)c1ccc(Br)cc1)NC(=O)CC[C@H](N)C(=O)OCC +488779,CCOC(=O)CNC(=O)[C@H](CSC(=O)N(O)c1ccc(Br)cc1)NC(=O)CC[C@H](N)C(=O)OCC,575.08167,[M-H]-,30.0,val,CCOC(=O)CNC(=O)[C@H](CSC(=O)N(O)c1ccc(Br)cc1)NC(=O)CC[C@H](N)C(=O)OCC +488780,CCOC(=O)CNC(=O)[C@H](CSC(=O)N(O)c1ccc(Br)cc1)NC(=O)CC[C@H](N)C(=O)OCC,575.08167,[M-H]-,20.0,val,CCOC(=O)CNC(=O)[C@H](CSC(=O)N(O)c1ccc(Br)cc1)NC(=O)CC[C@H](N)C(=O)OCC +488781,CCOC(=O)CNC(=O)[C@H](CSC(=O)N(O)c1ccc(Br)cc1)NC(=O)CC[C@H](N)C(=O)OCC,621.08715,[M+FA]-,20.0,val,CCOC(=O)CNC(=O)[C@H](CSC(=O)N(O)c1ccc(Br)cc1)NC(=O)CC[C@H](N)C(=O)OCC +488782,CCOC(=O)CNC(=O)[C@H](CSC(=O)N(O)c1ccc(Br)cc1)NC(=O)CC[C@H](N)C(=O)OCC,621.08715,[M+FA]-,20.0,val,CCOC(=O)CNC(=O)[C@H](CSC(=O)N(O)c1ccc(Br)cc1)NC(=O)CC[C@H](N)C(=O)OCC +488783,CCOC(=O)CNC(=O)[C@H](CSC(=O)N(O)c1ccc(Br)cc1)NC(=O)CC[C@H](N)C(=O)OCC,621.08715,[M+FA]-,60.0,val,CCOC(=O)CNC(=O)[C@H](CSC(=O)N(O)c1ccc(Br)cc1)NC(=O)CC[C@H](N)C(=O)OCC +488784,CCOC(=O)CNC(=O)[C@H](CSC(=O)N(O)c1ccc(Br)cc1)NC(=O)CC[C@H](N)C(=O)OCC,621.08715,[M+FA]-,15.0,val,CCOC(=O)CNC(=O)[C@H](CSC(=O)N(O)c1ccc(Br)cc1)NC(=O)CC[C@H](N)C(=O)OCC +488785,CCOC(=O)CNC(=O)[C@H](CSC(=O)N(O)c1ccc(Br)cc1)NC(=O)CC[C@H](N)C(=O)OCC,621.08715,[M+FA]-,20.0,val,CCOC(=O)CNC(=O)[C@H](CSC(=O)N(O)c1ccc(Br)cc1)NC(=O)CC[C@H](N)C(=O)OCC +488786,CCOC(=O)CNC(=O)[C@H](CSC(=O)N(O)c1ccc(Br)cc1)NC(=O)CC[C@H](N)C(=O)OCC,575.08167,[M-H]-,20.0,val,CCOC(=O)CNC(=O)[C@H](CSC(=O)N(O)c1ccc(Br)cc1)NC(=O)CC[C@H](N)C(=O)OCC +488787,CCOC(=O)CNC(=O)[C@H](CSC(=O)N(O)c1ccc(Br)cc1)NC(=O)CC[C@H](N)C(=O)OCC,575.08167,[M-H]-,20.0,val,CCOC(=O)CNC(=O)[C@H](CSC(=O)N(O)c1ccc(Br)cc1)NC(=O)CC[C@H](N)C(=O)OCC +488788,CCOC(=O)CNC(=O)[C@H](CSC(=O)N(O)c1ccc(Br)cc1)NC(=O)CC[C@H](N)C(=O)OCC,575.08167,[M-H]-,60.0,val,CCOC(=O)CNC(=O)[C@H](CSC(=O)N(O)c1ccc(Br)cc1)NC(=O)CC[C@H](N)C(=O)OCC +488789,CCOC(=O)CNC(=O)[C@H](CSC(=O)N(O)c1ccc(Br)cc1)NC(=O)CC[C@H](N)C(=O)OCC,575.08167,[M-H]-,15.0,val,CCOC(=O)CNC(=O)[C@H](CSC(=O)N(O)c1ccc(Br)cc1)NC(=O)CC[C@H](N)C(=O)OCC +488790,CCOC(=O)CNC(=O)[C@H](CSC(=O)N(O)c1ccc(Br)cc1)NC(=O)CC[C@H](N)C(=O)OCC,575.08167,[M-H]-,20.0,val,CCOC(=O)CNC(=O)[C@H](CSC(=O)N(O)c1ccc(Br)cc1)NC(=O)CC[C@H](N)C(=O)OCC +488791,CCOC(=O)CNC(=O)[C@H](CSC(=O)N(O)c1ccc(Br)cc1)NC(=O)CC[C@H](N)C(=O)OCC,621.08715,[M+FA]-,20.0,val,CCOC(=O)CNC(=O)[C@H](CSC(=O)N(O)c1ccc(Br)cc1)NC(=O)CC[C@H](N)C(=O)OCC +488792,CCOC(=O)CNC(=O)[C@H](CSC(=O)N(O)c1ccc(Br)cc1)NC(=O)CC[C@H](N)C(=O)OCC,621.08715,[M+FA]-,20.0,val,CCOC(=O)CNC(=O)[C@H](CSC(=O)N(O)c1ccc(Br)cc1)NC(=O)CC[C@H](N)C(=O)OCC +488793,CCOC(=O)CNC(=O)[C@H](CSC(=O)N(O)c1ccc(Br)cc1)NC(=O)CC[C@H](N)C(=O)OCC,621.08715,[M+FA]-,60.0,val,CCOC(=O)CNC(=O)[C@H](CSC(=O)N(O)c1ccc(Br)cc1)NC(=O)CC[C@H](N)C(=O)OCC +488794,CCOC(=O)CNC(=O)[C@H](CSC(=O)N(O)c1ccc(Br)cc1)NC(=O)CC[C@H](N)C(=O)OCC,621.08715,[M+FA]-,15.0,val,CCOC(=O)CNC(=O)[C@H](CSC(=O)N(O)c1ccc(Br)cc1)NC(=O)CC[C@H](N)C(=O)OCC +488795,CCOC(=O)CNC(=O)[C@H](CSC(=O)N(O)c1ccc(Br)cc1)NC(=O)CC[C@H](N)C(=O)OCC,621.08715,[M+FA]-,20.0,val,CCOC(=O)CNC(=O)[C@H](CSC(=O)N(O)c1ccc(Br)cc1)NC(=O)CC[C@H](N)C(=O)OCC +488796,CCOC(=O)CNC(=O)[C@H](CSC(=O)N(O)c1ccc(Br)cc1)NC(=O)CC[C@H](N)C(=O)OCC,577.09622,[M+H]+,20.0,val,CCOC(=O)CNC(=O)[C@H](CSC(=O)N(O)c1ccc(Br)cc1)NC(=O)CC[C@H](N)C(=O)OCC +488797,CCOC(=O)CNC(=O)[C@H](CSC(=O)N(O)c1ccc(Br)cc1)NC(=O)CC[C@H](N)C(=O)OCC,577.09622,[M+H]+,20.0,val,CCOC(=O)CNC(=O)[C@H](CSC(=O)N(O)c1ccc(Br)cc1)NC(=O)CC[C@H](N)C(=O)OCC +488798,CCOC(=O)CNC(=O)[C@H](CSC(=O)N(O)c1ccc(Br)cc1)NC(=O)CC[C@H](N)C(=O)OCC,577.09622,[M+H]+,60.0,val,CCOC(=O)CNC(=O)[C@H](CSC(=O)N(O)c1ccc(Br)cc1)NC(=O)CC[C@H](N)C(=O)OCC +488799,CCOC(=O)CNC(=O)[C@H](CSC(=O)N(O)c1ccc(Br)cc1)NC(=O)CC[C@H](N)C(=O)OCC,577.09622,[M+H]+,30.0,val,CCOC(=O)CNC(=O)[C@H](CSC(=O)N(O)c1ccc(Br)cc1)NC(=O)CC[C@H](N)C(=O)OCC +488800,CCOC(=O)CNC(=O)[C@H](CSC(=O)N(O)c1ccc(Br)cc1)NC(=O)CC[C@H](N)C(=O)OCC,577.09622,[M+H]+,20.0,val,CCOC(=O)CNC(=O)[C@H](CSC(=O)N(O)c1ccc(Br)cc1)NC(=O)CC[C@H](N)C(=O)OCC +488801,CCOC(=O)CNC(=O)[C@H](CSC(=O)N(O)c1ccc(Br)cc1)NC(=O)CC[C@H](N)C(=O)OCC,577.09622,[M+H]+,20.0,val,CCOC(=O)CNC(=O)[C@H](CSC(=O)N(O)c1ccc(Br)cc1)NC(=O)CC[C@H](N)C(=O)OCC +488802,CCOC(=O)CNC(=O)[C@H](CSC(=O)N(O)c1ccc(Br)cc1)NC(=O)CC[C@H](N)C(=O)OCC,577.09622,[M+H]+,20.0,val,CCOC(=O)CNC(=O)[C@H](CSC(=O)N(O)c1ccc(Br)cc1)NC(=O)CC[C@H](N)C(=O)OCC +488803,CCOC(=O)CNC(=O)[C@H](CSC(=O)N(O)c1ccc(Br)cc1)NC(=O)CC[C@H](N)C(=O)OCC,577.09622,[M+H]+,60.0,val,CCOC(=O)CNC(=O)[C@H](CSC(=O)N(O)c1ccc(Br)cc1)NC(=O)CC[C@H](N)C(=O)OCC +488804,CCOC(=O)CNC(=O)[C@H](CSC(=O)N(O)c1ccc(Br)cc1)NC(=O)CC[C@H](N)C(=O)OCC,577.09622,[M+H]+,15.0,val,CCOC(=O)CNC(=O)[C@H](CSC(=O)N(O)c1ccc(Br)cc1)NC(=O)CC[C@H](N)C(=O)OCC +488805,CCOC(=O)CNC(=O)[C@H](CSC(=O)N(O)c1ccc(Br)cc1)NC(=O)CC[C@H](N)C(=O)OCC,577.09622,[M+H]+,20.0,val,CCOC(=O)CNC(=O)[C@H](CSC(=O)N(O)c1ccc(Br)cc1)NC(=O)CC[C@H](N)C(=O)OCC +488806,CC(C)(C)c1cn(C2CC3CCC(C2)N3CCc2ccccc2)nn1,339.25432,[M+H]+,20.0,val,CC(C)(C)c1cn(C2CC3CCC(C2)N3CCc2ccccc2)nn1 +488807,CC(C)(C)c1cn(C2CC3CCC(C2)N3CCc2ccccc2)nn1,339.25432,[M+H]+,20.0,val,CC(C)(C)c1cn(C2CC3CCC(C2)N3CCc2ccccc2)nn1 +488808,CC(C)(C)c1cn(C2CC3CCC(C2)N3CCc2ccccc2)nn1,339.25432,[M+H]+,60.0,val,CC(C)(C)c1cn(C2CC3CCC(C2)N3CCc2ccccc2)nn1 +488809,CC(C)(C)c1cn(C2CC3CCC(C2)N3CCc2ccccc2)nn1,339.25432,[M+H]+,30.0,val,CC(C)(C)c1cn(C2CC3CCC(C2)N3CCc2ccccc2)nn1 +488810,CC(C)(C)c1cn(C2CC3CCC(C2)N3CCc2ccccc2)nn1,339.25432,[M+H]+,20.0,val,CC(C)(C)c1cn(C2CC3CCC(C2)N3CCc2ccccc2)nn1 +488811,CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)C(=O)NCC(N)=O,453.19102,[M+Cl]-,20.0,val,CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)C(=O)NCC(N)=O +488812,CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)C(=O)NCC(N)=O,453.19102,[M+Cl]-,20.0,val,CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)C(=O)NCC(N)=O +488813,CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)C(=O)NCC(N)=O,453.19102,[M+Cl]-,20.0,val,CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)C(=O)NCC(N)=O +488814,CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)C(=O)NCC(N)=O,463.21982,[M+FA]-,20.0,val,CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)C(=O)NCC(N)=O +488815,CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)C(=O)NCC(N)=O,463.21982,[M+FA]-,20.0,val,CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)C(=O)NCC(N)=O +488816,CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)C(=O)NCC(N)=O,463.21982,[M+FA]-,60.0,val,CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)C(=O)NCC(N)=O +488817,CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)C(=O)NCC(N)=O,463.21982,[M+FA]-,15.0,val,CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)C(=O)NCC(N)=O +488818,CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)C(=O)NCC(N)=O,463.21982,[M+FA]-,20.0,val,CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)C(=O)NCC(N)=O +488819,CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)C(=O)NCC(N)=O,419.2289,[M+H]+,20.0,val,CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)C(=O)NCC(N)=O +488820,CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)C(=O)NCC(N)=O,419.2289,[M+H]+,20.0,val,CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)C(=O)NCC(N)=O +488821,CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)C(=O)NCC(N)=O,419.2289,[M+H]+,60.0,val,CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)C(=O)NCC(N)=O +488822,CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)C(=O)NCC(N)=O,419.2289,[M+H]+,15.0,val,CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)C(=O)NCC(N)=O +488823,CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)C(=O)NCC(N)=O,419.2289,[M+H]+,20.0,val,CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)C(=O)NCC(N)=O +488824,CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)C(=O)NCC(N)=O,419.2289,[M+H]+,60.0,val,CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)C(=O)NCC(N)=O +488825,CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)C(=O)NCC(N)=O,419.2289,[M+H]+,15.0,val,CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)C(=O)NCC(N)=O +488826,CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)C(=O)NCC(N)=O,419.2289,[M+H]+,20.0,val,CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)C(=O)NCC(N)=O +488827,COC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)c1ccc(OC)cc1,391.22385,[M-H]-,20.0,val,COC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)c1ccc(OC)cc1 +488828,COC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)c1ccc(OC)cc1,391.22385,[M-H]-,20.0,val,COC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)c1ccc(OC)cc1 +488829,COC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)c1ccc(OC)cc1,391.22385,[M-H]-,60.0,val,COC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)c1ccc(OC)cc1 +488830,COC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)c1ccc(OC)cc1,391.22385,[M-H]-,30.0,val,COC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)c1ccc(OC)cc1 +488831,COC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)c1ccc(OC)cc1,391.22385,[M-H]-,20.0,val,COC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)c1ccc(OC)cc1 +488832,COC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)c1ccc(OC)cc1,437.22932,[M+FA]-,20.0,val,COC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)c1ccc(OC)cc1 +488833,COC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)c1ccc(OC)cc1,437.22932,[M+FA]-,20.0,val,COC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)c1ccc(OC)cc1 +488834,COC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)c1ccc(OC)cc1,437.22932,[M+FA]-,60.0,val,COC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)c1ccc(OC)cc1 +488835,COC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)c1ccc(OC)cc1,437.22932,[M+FA]-,15.0,val,COC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)c1ccc(OC)cc1 +488836,COC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)c1ccc(OC)cc1,437.22932,[M+FA]-,20.0,val,COC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)c1ccc(OC)cc1 +488837,COC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)c1ccc(OC)cc1,393.2384,[M+H]+,20.0,val,COC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)c1ccc(OC)cc1 +488838,COC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)c1ccc(OC)cc1,393.2384,[M+H]+,20.0,val,COC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)c1ccc(OC)cc1 +488839,COC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)c1ccc(OC)cc1,393.2384,[M+H]+,60.0,val,COC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)c1ccc(OC)cc1 +488840,COC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)c1ccc(OC)cc1,393.2384,[M+H]+,15.0,val,COC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)c1ccc(OC)cc1 +488841,COC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)c1ccc(OC)cc1,393.2384,[M+H]+,20.0,val,COC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)c1ccc(OC)cc1 +488842,COC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)c1ccc(OC)cc1,393.2384,[M+H]+,60.0,val,COC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)c1ccc(OC)cc1 +488843,COC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)c1ccc(OC)cc1,393.2384,[M+H]+,15.0,val,COC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)c1ccc(OC)cc1 +488844,COC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)c1ccc(OC)cc1,393.2384,[M+H]+,20.0,val,COC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)c1ccc(OC)cc1 +488845,COC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)c1ccc(OC)cc1,415.22034,[M+Na]+,20.0,val,COC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)c1ccc(OC)cc1 +488846,COC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)c1ccc(OC)cc1,415.22034,[M+Na]+,20.0,val,COC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)c1ccc(OC)cc1 +488847,COC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)c1ccc(OC)cc1,415.22034,[M+Na]+,20.0,val,COC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)c1ccc(OC)cc1 +488848,C=C[C@]1(C)C[C@H](O)[C@@H]2[C@H](OC(=O)[C@@H]2C)C1/C(C)=C/O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,473.20284,[M+FA]-,20.0,val,C=C[C@]1(C)C[C@H](O)[C@@H]2[C@H](OC(=O)[C@@H]2C)C1/C(C)=C/O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +488849,C=C[C@]1(C)C[C@H](O)[C@@H]2[C@H](OC(=O)[C@@H]2C)C1/C(C)=C/O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,473.20284,[M+FA]-,20.0,val,C=C[C@]1(C)C[C@H](O)[C@@H]2[C@H](OC(=O)[C@@H]2C)C1/C(C)=C/O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +488850,C=C[C@]1(C)C[C@H](O)[C@@H]2[C@H](OC(=O)[C@@H]2C)C1/C(C)=C/O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,473.20284,[M+FA]-,60.0,val,C=C[C@]1(C)C[C@H](O)[C@@H]2[C@H](OC(=O)[C@@H]2C)C1/C(C)=C/O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +488851,C=C[C@]1(C)C[C@H](O)[C@@H]2[C@H](OC(=O)[C@@H]2C)C1/C(C)=C/O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,473.20284,[M+FA]-,30.0,val,C=C[C@]1(C)C[C@H](O)[C@@H]2[C@H](OC(=O)[C@@H]2C)C1/C(C)=C/O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +488852,C=C[C@]1(C)C[C@H](O)[C@@H]2[C@H](OC(=O)[C@@H]2C)C1/C(C)=C/O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,473.20284,[M+FA]-,20.0,val,C=C[C@]1(C)C[C@H](O)[C@@H]2[C@H](OC(=O)[C@@H]2C)C1/C(C)=C/O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +488853,C=C[C@]1(C)C[C@H](O)[C@@H]2[C@H](OC(=O)[C@@H]2C)C1/C(C)=C/O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,473.20284,[M+FA]-,60.0,val,C=C[C@]1(C)C[C@H](O)[C@@H]2[C@H](OC(=O)[C@@H]2C)C1/C(C)=C/O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +488854,C=C[C@]1(C)C[C@H](O)[C@@H]2[C@H](OC(=O)[C@@H]2C)C1/C(C)=C/O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,473.20284,[M+FA]-,20.0,val,C=C[C@]1(C)C[C@H](O)[C@@H]2[C@H](OC(=O)[C@@H]2C)C1/C(C)=C/O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +488855,C=C1C(=O)OC2CC(C)=C(C(C)CCCO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(O)C12,473.20284,[M+FA]-,20.0,val,C=C1C(=O)OC2CC(C)=C(C(C)CCCO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(O)C12 +488856,C=C1C(=O)OC2CC(C)=C(C(C)CCCO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(O)C12,473.20284,[M+FA]-,20.0,val,C=C1C(=O)OC2CC(C)=C(C(C)CCCO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(O)C12 +488857,C=C1C(=O)OC2CC(C)=C(C(C)CCCO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(O)C12,473.20284,[M+FA]-,60.0,val,C=C1C(=O)OC2CC(C)=C(C(C)CCCO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(O)C12 +488858,C=C1C(=O)OC2CC(C)=C(C(C)CCCO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(O)C12,473.20284,[M+FA]-,15.0,val,C=C1C(=O)OC2CC(C)=C(C(C)CCCO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(O)C12 +488859,C=C1C(=O)OC2CC(C)=C(C(C)CCCO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(O)C12,473.20284,[M+FA]-,20.0,val,C=C1C(=O)OC2CC(C)=C(C(C)CCCO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(O)C12 +488860,C=C1C(=O)OC2CC(C)=C(C(C)CCCO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(O)C12,446.23846,[M+NH4]+,20.0,val,C=C1C(=O)OC2CC(C)=C(C(C)CCCO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(O)C12 +488861,C=C1C(=O)OC2CC(C)=C(C(C)CCCO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(O)C12,446.23846,[M+NH4]+,20.0,val,C=C1C(=O)OC2CC(C)=C(C(C)CCCO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(O)C12 +488862,C=C1C(=O)OC2CC(C)=C(C(C)CCCO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(O)C12,446.23846,[M+NH4]+,60.0,val,C=C1C(=O)OC2CC(C)=C(C(C)CCCO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(O)C12 +488863,C=C1C(=O)OC2CC(C)=C(C(C)CCCO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(O)C12,446.23846,[M+NH4]+,15.0,val,C=C1C(=O)OC2CC(C)=C(C(C)CCCO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(O)C12 +488864,C=C1C(=O)OC2CC(C)=C(C(C)CCCO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(O)C12,446.23846,[M+NH4]+,20.0,val,C=C1C(=O)OC2CC(C)=C(C(C)CCCO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(O)C12 +488865,C=C1C(=O)OC2CC(C)=C(C(C)CCCO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(O)C12,446.23846,[M+NH4]+,60.0,val,C=C1C(=O)OC2CC(C)=C(C(C)CCCO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(O)C12 +488866,C=C1C(=O)OC2CC(C)=C(C(C)CCCO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(O)C12,446.23846,[M+NH4]+,15.0,val,C=C1C(=O)OC2CC(C)=C(C(C)CCCO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(O)C12 +488867,C=C1C(=O)OC2CC(C)=C(C(C)CCCO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(O)C12,446.23846,[M+NH4]+,20.0,val,C=C1C(=O)OC2CC(C)=C(C(C)CCCO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(O)C12 +488868,C=C[C@]1(C)C[C@H](O)[C@@H]2[C@H](OC(=O)[C@@H]2C)C1/C(C)=C/O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,446.23846,[M+NH4]+,20.0,val,C=C[C@]1(C)C[C@H](O)[C@@H]2[C@H](OC(=O)[C@@H]2C)C1/C(C)=C/O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +488869,C=C[C@]1(C)C[C@H](O)[C@@H]2[C@H](OC(=O)[C@@H]2C)C1/C(C)=C/O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,446.23846,[M+NH4]+,20.0,val,C=C[C@]1(C)C[C@H](O)[C@@H]2[C@H](OC(=O)[C@@H]2C)C1/C(C)=C/O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +488870,C=C[C@]1(C)C[C@H](O)[C@@H]2[C@H](OC(=O)[C@@H]2C)C1/C(C)=C/O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,446.23846,[M+NH4]+,60.0,val,C=C[C@]1(C)C[C@H](O)[C@@H]2[C@H](OC(=O)[C@@H]2C)C1/C(C)=C/O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +488871,C=C[C@]1(C)C[C@H](O)[C@@H]2[C@H](OC(=O)[C@@H]2C)C1/C(C)=C/O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,446.23846,[M+NH4]+,15.0,val,C=C[C@]1(C)C[C@H](O)[C@@H]2[C@H](OC(=O)[C@@H]2C)C1/C(C)=C/O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +488872,C=C[C@]1(C)C[C@H](O)[C@@H]2[C@H](OC(=O)[C@@H]2C)C1/C(C)=C/O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,446.23846,[M+NH4]+,20.0,val,C=C[C@]1(C)C[C@H](O)[C@@H]2[C@H](OC(=O)[C@@H]2C)C1/C(C)=C/O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +488873,C=C[C@]1(C)C[C@H](O)[C@@H]2[C@H](OC(=O)[C@@H]2C)C1/C(C)=C/O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,446.23846,[M+NH4]+,60.0,val,C=C[C@]1(C)C[C@H](O)[C@@H]2[C@H](OC(=O)[C@@H]2C)C1/C(C)=C/O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +488874,C=C[C@]1(C)C[C@H](O)[C@@H]2[C@H](OC(=O)[C@@H]2C)C1/C(C)=C/O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,446.23846,[M+NH4]+,15.0,val,C=C[C@]1(C)C[C@H](O)[C@@H]2[C@H](OC(=O)[C@@H]2C)C1/C(C)=C/O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +488875,C=C[C@]1(C)C[C@H](O)[C@@H]2[C@H](OC(=O)[C@@H]2C)C1/C(C)=C/O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,446.23846,[M+NH4]+,20.0,val,C=C[C@]1(C)C[C@H](O)[C@@H]2[C@H](OC(=O)[C@@H]2C)C1/C(C)=C/O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +488876,CNC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)[C@H](C)N(O)C=O)C(C)(C)C,390.23983,[M-H]-,20.0,val,CNC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)[C@H](C)N(O)C=O)C(C)(C)C +488877,CNC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)[C@H](C)N(O)C=O)C(C)(C)C,390.23983,[M-H]-,20.0,val,CNC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)[C@H](C)N(O)C=O)C(C)(C)C +488878,CNC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)[C@H](C)N(O)C=O)C(C)(C)C,390.23983,[M-H]-,60.0,val,CNC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)[C@H](C)N(O)C=O)C(C)(C)C +488879,CNC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)[C@H](C)N(O)C=O)C(C)(C)C,390.23983,[M-H]-,15.0,val,CNC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)[C@H](C)N(O)C=O)C(C)(C)C +488880,CNC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)[C@H](C)N(O)C=O)C(C)(C)C,390.23983,[M-H]-,20.0,val,CNC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)[C@H](C)N(O)C=O)C(C)(C)C +488881,CNC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)[C@H](C)N(O)C=O)C(C)(C)C,426.21651,[M+Cl]-,20.0,val,CNC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)[C@H](C)N(O)C=O)C(C)(C)C +488882,CNC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)[C@H](C)N(O)C=O)C(C)(C)C,426.21651,[M+Cl]-,20.0,val,CNC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)[C@H](C)N(O)C=O)C(C)(C)C +488883,CNC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)[C@H](C)N(O)C=O)C(C)(C)C,426.21651,[M+Cl]-,60.0,val,CNC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)[C@H](C)N(O)C=O)C(C)(C)C +488884,CNC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)[C@H](C)N(O)C=O)C(C)(C)C,426.21651,[M+Cl]-,15.0,val,CNC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)[C@H](C)N(O)C=O)C(C)(C)C +488885,CNC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)[C@H](C)N(O)C=O)C(C)(C)C,426.21651,[M+Cl]-,20.0,val,CNC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)[C@H](C)N(O)C=O)C(C)(C)C +488886,CNC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)[C@H](C)N(O)C=O)C(C)(C)C,436.24531,[M+FA]-,20.0,val,CNC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)[C@H](C)N(O)C=O)C(C)(C)C +488887,CNC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)[C@H](C)N(O)C=O)C(C)(C)C,436.24531,[M+FA]-,20.0,val,CNC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)[C@H](C)N(O)C=O)C(C)(C)C +488888,CNC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)[C@H](C)N(O)C=O)C(C)(C)C,436.24531,[M+FA]-,60.0,val,CNC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)[C@H](C)N(O)C=O)C(C)(C)C +488889,CNC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)[C@H](C)N(O)C=O)C(C)(C)C,436.24531,[M+FA]-,15.0,val,CNC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)[C@H](C)N(O)C=O)C(C)(C)C +488890,CNC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)[C@H](C)N(O)C=O)C(C)(C)C,436.24531,[M+FA]-,20.0,val,CNC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)[C@H](C)N(O)C=O)C(C)(C)C +488891,CNC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)[C@H](C)N(O)C=O)C(C)(C)C,392.25438,[M+H]+,20.0,val,CNC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)[C@H](C)N(O)C=O)C(C)(C)C +488892,CNC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)[C@H](C)N(O)C=O)C(C)(C)C,392.25438,[M+H]+,20.0,val,CNC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)[C@H](C)N(O)C=O)C(C)(C)C +488893,CNC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)[C@H](C)N(O)C=O)C(C)(C)C,392.25438,[M+H]+,60.0,val,CNC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)[C@H](C)N(O)C=O)C(C)(C)C +488894,CNC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)[C@H](C)N(O)C=O)C(C)(C)C,392.25438,[M+H]+,15.0,val,CNC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)[C@H](C)N(O)C=O)C(C)(C)C +488895,CNC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)[C@H](C)N(O)C=O)C(C)(C)C,392.25438,[M+H]+,20.0,val,CNC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)[C@H](C)N(O)C=O)C(C)(C)C +488896,CCCCCCCC(=O)OC[C@@H](O)[C@@H](OC)[C@@H]1OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O,471.24604,[M-H]-,20.0,val,CCCCCCCC(=O)OC[C@@H](O)[C@@H](OC)[C@@H]1OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O +488897,CCCCCCCC(=O)OC[C@@H](O)[C@@H](OC)[C@@H]1OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O,471.24604,[M-H]-,20.0,val,CCCCCCCC(=O)OC[C@@H](O)[C@@H](OC)[C@@H]1OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O +488898,CCCCCCCC(=O)OC[C@@H](O)[C@@H](OC)[C@@H]1OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O,471.24604,[M-H]-,60.0,val,CCCCCCCC(=O)OC[C@@H](O)[C@@H](OC)[C@@H]1OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O +488899,CCCCCCCC(=O)OC[C@@H](O)[C@@H](OC)[C@@H]1OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O,471.24604,[M-H]-,30.0,val,CCCCCCCC(=O)OC[C@@H](O)[C@@H](OC)[C@@H]1OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O +488900,CCCCCCCC(=O)OC[C@@H](O)[C@@H](OC)[C@@H]1OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O,471.24604,[M-H]-,20.0,val,CCCCCCCC(=O)OC[C@@H](O)[C@@H](OC)[C@@H]1OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O +488901,CCCCCCCC(=O)OC[C@@H](O)[C@@H](OC)[C@@H]1OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O,471.24604,[M-H]-,60.0,val,CCCCCCCC(=O)OC[C@@H](O)[C@@H](OC)[C@@H]1OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O +488902,CCCCCCCC(=O)OC[C@@H](O)[C@@H](OC)[C@@H]1OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O,471.24604,[M-H]-,30.0,val,CCCCCCCC(=O)OC[C@@H](O)[C@@H](OC)[C@@H]1OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O +488903,CCCCCCCC(=O)OC[C@@H](O)[C@@H](OC)[C@@H]1OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O,471.24604,[M-H]-,20.0,val,CCCCCCCC(=O)OC[C@@H](O)[C@@H](OC)[C@@H]1OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O +488904,CCCCCCCC(=O)OC[C@@H](O)[C@@H](OC)[C@@H]1OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O,517.25152,[M+FA]-,20.0,val,CCCCCCCC(=O)OC[C@@H](O)[C@@H](OC)[C@@H]1OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O +488905,CCCCCCCC(=O)OC[C@@H](O)[C@@H](OC)[C@@H]1OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O,517.25152,[M+FA]-,20.0,val,CCCCCCCC(=O)OC[C@@H](O)[C@@H](OC)[C@@H]1OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O +488906,CCCCCCCC(=O)OC[C@@H](O)[C@@H](OC)[C@@H]1OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O,517.25152,[M+FA]-,60.0,val,CCCCCCCC(=O)OC[C@@H](O)[C@@H](OC)[C@@H]1OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O +488907,CCCCCCCC(=O)OC[C@@H](O)[C@@H](OC)[C@@H]1OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O,517.25152,[M+FA]-,15.0,val,CCCCCCCC(=O)OC[C@@H](O)[C@@H](OC)[C@@H]1OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O +488908,CCCCCCCC(=O)OC[C@@H](O)[C@@H](OC)[C@@H]1OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O,517.25152,[M+FA]-,20.0,val,CCCCCCCC(=O)OC[C@@H](O)[C@@H](OC)[C@@H]1OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O +488909,CCCCCCCC(=O)OC[C@@H](O)[C@@H](OC)[C@@H]1OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O,517.25152,[M+FA]-,60.0,val,CCCCCCCC(=O)OC[C@@H](O)[C@@H](OC)[C@@H]1OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O +488910,CCCCCCCC(=O)OC[C@@H](O)[C@@H](OC)[C@@H]1OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O,517.25152,[M+FA]-,15.0,val,CCCCCCCC(=O)OC[C@@H](O)[C@@H](OC)[C@@H]1OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O +488911,CCCCCCCC(=O)OC[C@@H](O)[C@@H](OC)[C@@H]1OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O,517.25152,[M+FA]-,20.0,val,CCCCCCCC(=O)OC[C@@H](O)[C@@H](OC)[C@@H]1OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O +488912,CCCCCCCC(=O)OC[C@@H](O)[C@@H](OC)[C@@H]1OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O,473.26059,[M+H]+,20.0,val,CCCCCCCC(=O)OC[C@@H](O)[C@@H](OC)[C@@H]1OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O +488913,CCCCCCCC(=O)OC[C@@H](O)[C@@H](OC)[C@@H]1OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O,473.26059,[M+H]+,20.0,val,CCCCCCCC(=O)OC[C@@H](O)[C@@H](OC)[C@@H]1OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O +488914,CCCCCCCC(=O)OC[C@@H](O)[C@@H](OC)[C@@H]1OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O,473.26059,[M+H]+,60.0,val,CCCCCCCC(=O)OC[C@@H](O)[C@@H](OC)[C@@H]1OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O +488915,CCCCCCCC(=O)OC[C@@H](O)[C@@H](OC)[C@@H]1OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O,473.26059,[M+H]+,30.0,val,CCCCCCCC(=O)OC[C@@H](O)[C@@H](OC)[C@@H]1OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O +488916,CCCCCCCC(=O)OC[C@@H](O)[C@@H](OC)[C@@H]1OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O,473.26059,[M+H]+,20.0,val,CCCCCCCC(=O)OC[C@@H](O)[C@@H](OC)[C@@H]1OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O +488917,CCCCCCCC(=O)OC[C@@H](O)[C@@H](OC)[C@@H]1OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O,473.26059,[M+H]+,60.0,val,CCCCCCCC(=O)OC[C@@H](O)[C@@H](OC)[C@@H]1OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O +488918,CCCCCCCC(=O)OC[C@@H](O)[C@@H](OC)[C@@H]1OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O,473.26059,[M+H]+,30.0,val,CCCCCCCC(=O)OC[C@@H](O)[C@@H](OC)[C@@H]1OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O +488919,CCCCCCCC(=O)OC[C@@H](O)[C@@H](OC)[C@@H]1OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O,473.26059,[M+H]+,20.0,val,CCCCCCCC(=O)OC[C@@H](O)[C@@H](OC)[C@@H]1OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O +488920,Fc1ccccc1-c1c(-c2nnnn2-c2ccccc2)cnn1-c1cccc(Cl)c1,417.10253,[M+H]+,20.0,val,Fc1ccccc1-c1c(-c2nnnn2-c2ccccc2)cnn1-c1cccc(Cl)c1 +488921,Fc1ccccc1-c1c(-c2nnnn2-c2ccccc2)cnn1-c1cccc(Cl)c1,417.10253,[M+H]+,20.0,val,Fc1ccccc1-c1c(-c2nnnn2-c2ccccc2)cnn1-c1cccc(Cl)c1 +488922,Fc1ccccc1-c1c(-c2nnnn2-c2ccccc2)cnn1-c1cccc(Cl)c1,417.10253,[M+H]+,60.0,val,Fc1ccccc1-c1c(-c2nnnn2-c2ccccc2)cnn1-c1cccc(Cl)c1 +488923,Fc1ccccc1-c1c(-c2nnnn2-c2ccccc2)cnn1-c1cccc(Cl)c1,417.10253,[M+H]+,30.0,val,Fc1ccccc1-c1c(-c2nnnn2-c2ccccc2)cnn1-c1cccc(Cl)c1 +488924,Fc1ccccc1-c1c(-c2nnnn2-c2ccccc2)cnn1-c1cccc(Cl)c1,417.10253,[M+H]+,20.0,val,Fc1ccccc1-c1c(-c2nnnn2-c2ccccc2)cnn1-c1cccc(Cl)c1 +488925,Fc1ccccc1-c1c(-c2nnnn2-c2ccccc2)cnn1-c1cccc(Cl)c1,417.10253,[M+H]+,60.0,val,Fc1ccccc1-c1c(-c2nnnn2-c2ccccc2)cnn1-c1cccc(Cl)c1 +488926,Fc1ccccc1-c1c(-c2nnnn2-c2ccccc2)cnn1-c1cccc(Cl)c1,417.10253,[M+H]+,30.0,val,Fc1ccccc1-c1c(-c2nnnn2-c2ccccc2)cnn1-c1cccc(Cl)c1 +488927,Fc1ccccc1-c1c(-c2nnnn2-c2ccccc2)cnn1-c1cccc(Cl)c1,417.10253,[M+H]+,20.0,val,Fc1ccccc1-c1c(-c2nnnn2-c2ccccc2)cnn1-c1cccc(Cl)c1 +488928,O=C(NCc1ccc(F)cc1F)c1ccc(Cn2c(C(F)(F)F)nc3cccnc32)cc1,445.10933,[M-H]-,20.0,val,O=C(NCc1ccc(F)cc1F)c1ccc(Cn2c(C(F)(F)F)nc3cccnc32)cc1 +488929,O=C(NCc1ccc(F)cc1F)c1ccc(Cn2c(C(F)(F)F)nc3cccnc32)cc1,445.10933,[M-H]-,20.0,val,O=C(NCc1ccc(F)cc1F)c1ccc(Cn2c(C(F)(F)F)nc3cccnc32)cc1 +488930,O=C(NCc1ccc(F)cc1F)c1ccc(Cn2c(C(F)(F)F)nc3cccnc32)cc1,445.10933,[M-H]-,60.0,val,O=C(NCc1ccc(F)cc1F)c1ccc(Cn2c(C(F)(F)F)nc3cccnc32)cc1 +488931,O=C(NCc1ccc(F)cc1F)c1ccc(Cn2c(C(F)(F)F)nc3cccnc32)cc1,445.10933,[M-H]-,30.0,val,O=C(NCc1ccc(F)cc1F)c1ccc(Cn2c(C(F)(F)F)nc3cccnc32)cc1 +488932,O=C(NCc1ccc(F)cc1F)c1ccc(Cn2c(C(F)(F)F)nc3cccnc32)cc1,445.10933,[M-H]-,20.0,val,O=C(NCc1ccc(F)cc1F)c1ccc(Cn2c(C(F)(F)F)nc3cccnc32)cc1 +488933,O=C(NCc1ccc(F)cc1F)c1ccc(Cn2c(C(F)(F)F)nc3cccnc32)cc1,491.1148,[M+FA]-,20.0,val,O=C(NCc1ccc(F)cc1F)c1ccc(Cn2c(C(F)(F)F)nc3cccnc32)cc1 +488934,O=C(NCc1ccc(F)cc1F)c1ccc(Cn2c(C(F)(F)F)nc3cccnc32)cc1,491.1148,[M+FA]-,20.0,val,O=C(NCc1ccc(F)cc1F)c1ccc(Cn2c(C(F)(F)F)nc3cccnc32)cc1 +488935,O=C(NCc1ccc(F)cc1F)c1ccc(Cn2c(C(F)(F)F)nc3cccnc32)cc1,491.1148,[M+FA]-,60.0,val,O=C(NCc1ccc(F)cc1F)c1ccc(Cn2c(C(F)(F)F)nc3cccnc32)cc1 +488936,O=C(NCc1ccc(F)cc1F)c1ccc(Cn2c(C(F)(F)F)nc3cccnc32)cc1,491.1148,[M+FA]-,15.0,val,O=C(NCc1ccc(F)cc1F)c1ccc(Cn2c(C(F)(F)F)nc3cccnc32)cc1 +488937,O=C(NCc1ccc(F)cc1F)c1ccc(Cn2c(C(F)(F)F)nc3cccnc32)cc1,491.1148,[M+FA]-,20.0,val,O=C(NCc1ccc(F)cc1F)c1ccc(Cn2c(C(F)(F)F)nc3cccnc32)cc1 +488938,O=C(NCc1ccc(F)cc1F)c1ccc(Cn2c(C(F)(F)F)nc3cccnc32)cc1,491.1148,[M+FA]-,60.0,val,O=C(NCc1ccc(F)cc1F)c1ccc(Cn2c(C(F)(F)F)nc3cccnc32)cc1 +488939,O=C(NCc1ccc(F)cc1F)c1ccc(Cn2c(C(F)(F)F)nc3cccnc32)cc1,491.1148,[M+FA]-,20.0,val,O=C(NCc1ccc(F)cc1F)c1ccc(Cn2c(C(F)(F)F)nc3cccnc32)cc1 +488940,O=C(NCc1ccc(F)cc1F)c1ccc(Cn2c(C(F)(F)F)nc3cccnc32)cc1,491.1148,[M+FA]-,15.0,val,O=C(NCc1ccc(F)cc1F)c1ccc(Cn2c(C(F)(F)F)nc3cccnc32)cc1 +488941,O=C(NCc1ccc(F)cc1F)c1ccc(Cn2c(C(F)(F)F)nc3cccnc32)cc1,447.12388,[M+H]+,20.0,val,O=C(NCc1ccc(F)cc1F)c1ccc(Cn2c(C(F)(F)F)nc3cccnc32)cc1 +488942,O=C(NCc1ccc(F)cc1F)c1ccc(Cn2c(C(F)(F)F)nc3cccnc32)cc1,447.12388,[M+H]+,20.0,val,O=C(NCc1ccc(F)cc1F)c1ccc(Cn2c(C(F)(F)F)nc3cccnc32)cc1 +488943,O=C(NCc1ccc(F)cc1F)c1ccc(Cn2c(C(F)(F)F)nc3cccnc32)cc1,447.12388,[M+H]+,60.0,val,O=C(NCc1ccc(F)cc1F)c1ccc(Cn2c(C(F)(F)F)nc3cccnc32)cc1 +488944,O=C(NCc1ccc(F)cc1F)c1ccc(Cn2c(C(F)(F)F)nc3cccnc32)cc1,447.12388,[M+H]+,30.0,val,O=C(NCc1ccc(F)cc1F)c1ccc(Cn2c(C(F)(F)F)nc3cccnc32)cc1 +488945,O=C(NCc1ccc(F)cc1F)c1ccc(Cn2c(C(F)(F)F)nc3cccnc32)cc1,447.12388,[M+H]+,20.0,val,O=C(NCc1ccc(F)cc1F)c1ccc(Cn2c(C(F)(F)F)nc3cccnc32)cc1 +488946,COc1ccccc1-c1cc(=O)c2c(ccc(NC(=O)c3ccccn3)c2)o1,373.11828,[M+H]+,20.0,val,COc1ccccc1-c1cc(=O)c2cc(NC(=O)c3ccccn3)ccc2o1 +488947,COc1ccccc1-c1cc(=O)c2c(ccc(NC(=O)c3ccccn3)c2)o1,373.11828,[M+H]+,20.0,val,COc1ccccc1-c1cc(=O)c2cc(NC(=O)c3ccccn3)ccc2o1 +488948,COc1ccccc1-c1cc(=O)c2c(ccc(NC(=O)c3ccccn3)c2)o1,373.11828,[M+H]+,60.0,val,COc1ccccc1-c1cc(=O)c2cc(NC(=O)c3ccccn3)ccc2o1 +488949,COc1ccccc1-c1cc(=O)c2c(ccc(NC(=O)c3ccccn3)c2)o1,373.11828,[M+H]+,20.0,val,COc1ccccc1-c1cc(=O)c2cc(NC(=O)c3ccccn3)ccc2o1 +488950,COc1ccccc1-c1cc(=O)c2c(ccc(NC(=O)c3ccccn3)c2)o1,373.11828,[M+H]+,45.0,val,COc1ccccc1-c1cc(=O)c2cc(NC(=O)c3ccccn3)ccc2o1 +488951,COc1ccccc1-c1cc(=O)c2c(ccc(NC(=O)c3ccccn3)c2)o1,373.11828,[M+H]+,60.0,val,COc1ccccc1-c1cc(=O)c2cc(NC(=O)c3ccccn3)ccc2o1 +488952,COc1ccccc1-c1cc(=O)c2c(ccc(NC(=O)c3ccccn3)c2)o1,373.11828,[M+H]+,20.0,val,COc1ccccc1-c1cc(=O)c2cc(NC(=O)c3ccccn3)ccc2o1 +488953,COc1ccccc1-c1cc(=O)c2c(ccc(NC(=O)c3ccccn3)c2)o1,373.11828,[M+H]+,45.0,val,COc1ccccc1-c1cc(=O)c2cc(NC(=O)c3ccccn3)ccc2o1 +488954,O=C(Nc1ccc2c(c1)CN(C(=O)c1ccco1)CC2)c1ccc(OC(F)(F)F)cc1,429.10677,[M-H]-,20.0,val,O=C(Nc1ccc2c(c1)CN(C(=O)c1ccco1)CC2)c1ccc(OC(F)(F)F)cc1 +488955,O=C(Nc1ccc2c(c1)CN(C(=O)c1ccco1)CC2)c1ccc(OC(F)(F)F)cc1,429.10677,[M-H]-,20.0,val,O=C(Nc1ccc2c(c1)CN(C(=O)c1ccco1)CC2)c1ccc(OC(F)(F)F)cc1 +488956,O=C(Nc1ccc2c(c1)CN(C(=O)c1ccco1)CC2)c1ccc(OC(F)(F)F)cc1,429.10677,[M-H]-,60.0,val,O=C(Nc1ccc2c(c1)CN(C(=O)c1ccco1)CC2)c1ccc(OC(F)(F)F)cc1 +488957,O=C(Nc1ccc2c(c1)CN(C(=O)c1ccco1)CC2)c1ccc(OC(F)(F)F)cc1,429.10677,[M-H]-,20.0,val,O=C(Nc1ccc2c(c1)CN(C(=O)c1ccco1)CC2)c1ccc(OC(F)(F)F)cc1 +488958,O=C(Nc1ccc2c(c1)CN(C(=O)c1ccco1)CC2)c1ccc(OC(F)(F)F)cc1,429.10677,[M-H]-,60.0,val,O=C(Nc1ccc2c(c1)CN(C(=O)c1ccco1)CC2)c1ccc(OC(F)(F)F)cc1 +488959,O=C(Nc1ccc2c(c1)CN(C(=O)c1ccco1)CC2)c1ccc(OC(F)(F)F)cc1,429.10677,[M-H]-,20.0,val,O=C(Nc1ccc2c(c1)CN(C(=O)c1ccco1)CC2)c1ccc(OC(F)(F)F)cc1 +488960,O=C(Nc1ccc2c(c1)CN(C(=O)c1ccco1)CC2)c1ccc(OC(F)(F)F)cc1,465.08344,[M+Cl]-,20.0,val,O=C(Nc1ccc2c(c1)CN(C(=O)c1ccco1)CC2)c1ccc(OC(F)(F)F)cc1 +488961,O=C(Nc1ccc2c(c1)CN(C(=O)c1ccco1)CC2)c1ccc(OC(F)(F)F)cc1,465.08344,[M+Cl]-,20.0,val,O=C(Nc1ccc2c(c1)CN(C(=O)c1ccco1)CC2)c1ccc(OC(F)(F)F)cc1 +488962,O=C(Nc1ccc2c(c1)CN(C(=O)c1ccco1)CC2)c1ccc(OC(F)(F)F)cc1,465.08344,[M+Cl]-,15.0,val,O=C(Nc1ccc2c(c1)CN(C(=O)c1ccco1)CC2)c1ccc(OC(F)(F)F)cc1 +488963,O=C(Nc1ccc2c(c1)CN(C(=O)c1ccco1)CC2)c1ccc(OC(F)(F)F)cc1,475.11224,[M+FA]-,20.0,val,O=C(Nc1ccc2c(c1)CN(C(=O)c1ccco1)CC2)c1ccc(OC(F)(F)F)cc1 +488964,O=C(Nc1ccc2c(c1)CN(C(=O)c1ccco1)CC2)c1ccc(OC(F)(F)F)cc1,475.11224,[M+FA]-,20.0,val,O=C(Nc1ccc2c(c1)CN(C(=O)c1ccco1)CC2)c1ccc(OC(F)(F)F)cc1 +488965,O=C(Nc1ccc2c(c1)CN(C(=O)c1ccco1)CC2)c1ccc(OC(F)(F)F)cc1,475.11224,[M+FA]-,60.0,val,O=C(Nc1ccc2c(c1)CN(C(=O)c1ccco1)CC2)c1ccc(OC(F)(F)F)cc1 +488966,O=C(Nc1ccc2c(c1)CN(C(=O)c1ccco1)CC2)c1ccc(OC(F)(F)F)cc1,475.11224,[M+FA]-,15.0,val,O=C(Nc1ccc2c(c1)CN(C(=O)c1ccco1)CC2)c1ccc(OC(F)(F)F)cc1 +488967,O=C(Nc1ccc2c(c1)CN(C(=O)c1ccco1)CC2)c1ccc(OC(F)(F)F)cc1,475.11224,[M+FA]-,20.0,val,O=C(Nc1ccc2c(c1)CN(C(=O)c1ccco1)CC2)c1ccc(OC(F)(F)F)cc1 +488968,O=C(Nc1ccc2c(c1)CN(C(=O)c1ccco1)CC2)c1ccc(OC(F)(F)F)cc1,431.12132,[M+H]+,20.0,val,O=C(Nc1ccc2c(c1)CN(C(=O)c1ccco1)CC2)c1ccc(OC(F)(F)F)cc1 +488969,O=C(Nc1ccc2c(c1)CN(C(=O)c1ccco1)CC2)c1ccc(OC(F)(F)F)cc1,431.12132,[M+H]+,20.0,val,O=C(Nc1ccc2c(c1)CN(C(=O)c1ccco1)CC2)c1ccc(OC(F)(F)F)cc1 +488970,O=C(Nc1ccc2c(c1)CN(C(=O)c1ccco1)CC2)c1ccc(OC(F)(F)F)cc1,431.12132,[M+H]+,45.0,val,O=C(Nc1ccc2c(c1)CN(C(=O)c1ccco1)CC2)c1ccc(OC(F)(F)F)cc1 +488971,O=C(Nc1ccc2c(c1)CN(C(=O)c1ccco1)CC2)c1ccc(OC(F)(F)F)cc1,431.12132,[M+H]+,60.0,val,O=C(Nc1ccc2c(c1)CN(C(=O)c1ccco1)CC2)c1ccc(OC(F)(F)F)cc1 +488972,O=C(Nc1ccc2c(c1)CN(C(=O)c1ccco1)CC2)c1ccc(OC(F)(F)F)cc1,431.12132,[M+H]+,20.0,val,O=C(Nc1ccc2c(c1)CN(C(=O)c1ccco1)CC2)c1ccc(OC(F)(F)F)cc1 +488973,O=C(Nc1ccc2c(c1)CN(C(=O)c1ccco1)CC2)c1ccc(OC(F)(F)F)cc1,431.12132,[M+H]+,45.0,val,O=C(Nc1ccc2c(c1)CN(C(=O)c1ccco1)CC2)c1ccc(OC(F)(F)F)cc1 +488974,O=C(Nc1ccc2c(c1)CN(C(=O)c1ccco1)CC2)c1ccc(OC(F)(F)F)cc1,431.12132,[M+H]+,60.0,val,O=C(Nc1ccc2c(c1)CN(C(=O)c1ccco1)CC2)c1ccc(OC(F)(F)F)cc1 +488975,O=C(Nc1ccc2c(c1)CN(C(=O)c1ccco1)CC2)c1ccc(OC(F)(F)F)cc1,431.12132,[M+H]+,20.0,val,O=C(Nc1ccc2c(c1)CN(C(=O)c1ccco1)CC2)c1ccc(OC(F)(F)F)cc1 +488976,Cc1ccc(-n2c(=O)c3ccccc3c3ccccc3c2=O)c(C)c1,328.1332,[M+H]+,45.0,val,Cc1ccc(-n2c(=O)c3ccccc3c3ccccc3c2=O)c(C)c1 +488977,Cc1ccc(-n2c(=O)c3ccccc3c3ccccc3c2=O)c(C)c1,328.1332,[M+H]+,45.0,val,Cc1ccc(-n2c(=O)c3ccccc3c3ccccc3c2=O)c(C)c1 +488978,Cc1ccc(-n2c(=O)c3ccccc3c3ccccc3c2=O)c(C)c1,328.1332,[M+H]+,45.0,val,Cc1ccc(-n2c(=O)c3ccccc3c3ccccc3c2=O)c(C)c1 +488979,Cc1ccc(-n2c(=O)c3ccccc3c3ccccc3c2=O)c(C)c1,328.1332,[M+H]+,20.0,val,Cc1ccc(-n2c(=O)c3ccccc3c3ccccc3c2=O)c(C)c1 +488980,Cc1ccc(-n2c(=O)c3ccccc3c3ccccc3c2=O)c(C)c1,328.1332,[M+H]+,60.0,val,Cc1ccc(-n2c(=O)c3ccccc3c3ccccc3c2=O)c(C)c1 +488981,Cc1cnc(-c2cnc(NCCNc3ncc(C#N)cc3)nc2-c2c(Cl)cc(Cl)cc2)[nH]1,499.07255,[M+Cl]-,20.0,val,Cc1cnc(-c2cnc(NCCNc3ccc(C#N)cn3)nc2-c2ccc(Cl)cc2Cl)[nH]1 +488982,Cc1cnc(-c2cnc(NCCNc3ncc(C#N)cc3)nc2-c2c(Cl)cc(Cl)cc2)[nH]1,499.07255,[M+Cl]-,20.0,val,Cc1cnc(-c2cnc(NCCNc3ccc(C#N)cn3)nc2-c2ccc(Cl)cc2Cl)[nH]1 +488983,Cc1cnc(-c2cnc(NCCNc3ncc(C#N)cc3)nc2-c2c(Cl)cc(Cl)cc2)[nH]1,499.07255,[M+Cl]-,60.0,val,Cc1cnc(-c2cnc(NCCNc3ccc(C#N)cn3)nc2-c2ccc(Cl)cc2Cl)[nH]1 +488984,Cc1cnc(-c2cnc(NCCNc3ncc(C#N)cc3)nc2-c2c(Cl)cc(Cl)cc2)[nH]1,499.07255,[M+Cl]-,15.0,val,Cc1cnc(-c2cnc(NCCNc3ccc(C#N)cn3)nc2-c2ccc(Cl)cc2Cl)[nH]1 +488985,Cc1cnc(-c2cnc(NCCNc3ncc(C#N)cc3)nc2-c2c(Cl)cc(Cl)cc2)[nH]1,499.07255,[M+Cl]-,20.0,val,Cc1cnc(-c2cnc(NCCNc3ccc(C#N)cn3)nc2-c2ccc(Cl)cc2Cl)[nH]1 +488986,Cc1cnc(-c2cnc(NCCNc3ncc(C#N)cc3)nc2-c2c(Cl)cc(Cl)cc2)[nH]1,509.10135,[M+FA]-,20.0,val,Cc1cnc(-c2cnc(NCCNc3ccc(C#N)cn3)nc2-c2ccc(Cl)cc2Cl)[nH]1 +488987,Cc1cnc(-c2cnc(NCCNc3ncc(C#N)cc3)nc2-c2c(Cl)cc(Cl)cc2)[nH]1,509.10135,[M+FA]-,20.0,val,Cc1cnc(-c2cnc(NCCNc3ccc(C#N)cn3)nc2-c2ccc(Cl)cc2Cl)[nH]1 +488988,Cc1cnc(-c2cnc(NCCNc3ncc(C#N)cc3)nc2-c2c(Cl)cc(Cl)cc2)[nH]1,509.10135,[M+FA]-,60.0,val,Cc1cnc(-c2cnc(NCCNc3ccc(C#N)cn3)nc2-c2ccc(Cl)cc2Cl)[nH]1 +488989,Cc1cnc(-c2cnc(NCCNc3ncc(C#N)cc3)nc2-c2c(Cl)cc(Cl)cc2)[nH]1,509.10135,[M+FA]-,15.0,val,Cc1cnc(-c2cnc(NCCNc3ccc(C#N)cn3)nc2-c2ccc(Cl)cc2Cl)[nH]1 +488990,Cc1cnc(-c2cnc(NCCNc3ncc(C#N)cc3)nc2-c2c(Cl)cc(Cl)cc2)[nH]1,509.10135,[M+FA]-,20.0,val,Cc1cnc(-c2cnc(NCCNc3ccc(C#N)cn3)nc2-c2ccc(Cl)cc2Cl)[nH]1 +488991,Cc1cnc(-c2cnc(NCCNc3ncc(C#N)cc3)nc2-c2c(Cl)cc(Cl)cc2)[nH]1,463.09587,[M-H]-,20.0,val,Cc1cnc(-c2cnc(NCCNc3ccc(C#N)cn3)nc2-c2ccc(Cl)cc2Cl)[nH]1 +488992,Cc1cnc(-c2cnc(NCCNc3ncc(C#N)cc3)nc2-c2c(Cl)cc(Cl)cc2)[nH]1,463.09587,[M-H]-,20.0,val,Cc1cnc(-c2cnc(NCCNc3ccc(C#N)cn3)nc2-c2ccc(Cl)cc2Cl)[nH]1 +488993,Cc1cnc(-c2cnc(NCCNc3ncc(C#N)cc3)nc2-c2c(Cl)cc(Cl)cc2)[nH]1,463.09587,[M-H]-,60.0,val,Cc1cnc(-c2cnc(NCCNc3ccc(C#N)cn3)nc2-c2ccc(Cl)cc2Cl)[nH]1 +488994,Cc1cnc(-c2cnc(NCCNc3ncc(C#N)cc3)nc2-c2c(Cl)cc(Cl)cc2)[nH]1,463.09587,[M-H]-,15.0,val,Cc1cnc(-c2cnc(NCCNc3ccc(C#N)cn3)nc2-c2ccc(Cl)cc2Cl)[nH]1 +488995,Cc1cnc(-c2cnc(NCCNc3ncc(C#N)cc3)nc2-c2c(Cl)cc(Cl)cc2)[nH]1,463.09587,[M-H]-,20.0,val,Cc1cnc(-c2cnc(NCCNc3ccc(C#N)cn3)nc2-c2ccc(Cl)cc2Cl)[nH]1 +488996,Cc1cnc(-c2cnc(NCCNc3ncc(C#N)cc3)nc2-c2c(Cl)cc(Cl)cc2)[nH]1,499.07255,[M+Cl]-,20.0,val,Cc1cnc(-c2cnc(NCCNc3ccc(C#N)cn3)nc2-c2ccc(Cl)cc2Cl)[nH]1 +488997,Cc1cnc(-c2cnc(NCCNc3ncc(C#N)cc3)nc2-c2c(Cl)cc(Cl)cc2)[nH]1,499.07255,[M+Cl]-,20.0,val,Cc1cnc(-c2cnc(NCCNc3ccc(C#N)cn3)nc2-c2ccc(Cl)cc2Cl)[nH]1 +488998,Cc1cnc(-c2cnc(NCCNc3ncc(C#N)cc3)nc2-c2c(Cl)cc(Cl)cc2)[nH]1,499.07255,[M+Cl]-,60.0,val,Cc1cnc(-c2cnc(NCCNc3ccc(C#N)cn3)nc2-c2ccc(Cl)cc2Cl)[nH]1 +488999,Cc1cnc(-c2cnc(NCCNc3ncc(C#N)cc3)nc2-c2c(Cl)cc(Cl)cc2)[nH]1,499.07255,[M+Cl]-,15.0,val,Cc1cnc(-c2cnc(NCCNc3ccc(C#N)cn3)nc2-c2ccc(Cl)cc2Cl)[nH]1 +489000,Cc1cnc(-c2cnc(NCCNc3ncc(C#N)cc3)nc2-c2c(Cl)cc(Cl)cc2)[nH]1,499.07255,[M+Cl]-,20.0,val,Cc1cnc(-c2cnc(NCCNc3ccc(C#N)cn3)nc2-c2ccc(Cl)cc2Cl)[nH]1 +489001,Cc1cnc(-c2cnc(NCCNc3ncc(C#N)cc3)nc2-c2c(Cl)cc(Cl)cc2)[nH]1,509.10135,[M+FA]-,20.0,val,Cc1cnc(-c2cnc(NCCNc3ccc(C#N)cn3)nc2-c2ccc(Cl)cc2Cl)[nH]1 +489002,Cc1cnc(-c2cnc(NCCNc3ncc(C#N)cc3)nc2-c2c(Cl)cc(Cl)cc2)[nH]1,509.10135,[M+FA]-,20.0,val,Cc1cnc(-c2cnc(NCCNc3ccc(C#N)cn3)nc2-c2ccc(Cl)cc2Cl)[nH]1 +489003,Cc1cnc(-c2cnc(NCCNc3ncc(C#N)cc3)nc2-c2c(Cl)cc(Cl)cc2)[nH]1,509.10135,[M+FA]-,60.0,val,Cc1cnc(-c2cnc(NCCNc3ccc(C#N)cn3)nc2-c2ccc(Cl)cc2Cl)[nH]1 +489004,Cc1cnc(-c2cnc(NCCNc3ncc(C#N)cc3)nc2-c2c(Cl)cc(Cl)cc2)[nH]1,509.10135,[M+FA]-,15.0,val,Cc1cnc(-c2cnc(NCCNc3ccc(C#N)cn3)nc2-c2ccc(Cl)cc2Cl)[nH]1 +489005,Cc1cnc(-c2cnc(NCCNc3ncc(C#N)cc3)nc2-c2c(Cl)cc(Cl)cc2)[nH]1,509.10135,[M+FA]-,20.0,val,Cc1cnc(-c2cnc(NCCNc3ccc(C#N)cn3)nc2-c2ccc(Cl)cc2Cl)[nH]1 +489006,Cc1cnc(-c2cnc(NCCNc3ncc(C#N)cc3)nc2-c2c(Cl)cc(Cl)cc2)[nH]1,465.11042,[M+H]+,20.0,val,Cc1cnc(-c2cnc(NCCNc3ccc(C#N)cn3)nc2-c2ccc(Cl)cc2Cl)[nH]1 +489007,Cc1cnc(-c2cnc(NCCNc3ncc(C#N)cc3)nc2-c2c(Cl)cc(Cl)cc2)[nH]1,465.11042,[M+H]+,20.0,val,Cc1cnc(-c2cnc(NCCNc3ccc(C#N)cn3)nc2-c2ccc(Cl)cc2Cl)[nH]1 +489008,Cc1cnc(-c2cnc(NCCNc3ncc(C#N)cc3)nc2-c2c(Cl)cc(Cl)cc2)[nH]1,465.11042,[M+H]+,60.0,val,Cc1cnc(-c2cnc(NCCNc3ccc(C#N)cn3)nc2-c2ccc(Cl)cc2Cl)[nH]1 +489009,Cc1cnc(-c2cnc(NCCNc3ncc(C#N)cc3)nc2-c2c(Cl)cc(Cl)cc2)[nH]1,465.11042,[M+H]+,20.0,val,Cc1cnc(-c2cnc(NCCNc3ccc(C#N)cn3)nc2-c2ccc(Cl)cc2Cl)[nH]1 +489010,Cc1cnc(-c2cnc(NCCNc3ncc(C#N)cc3)nc2-c2c(Cl)cc(Cl)cc2)[nH]1,465.11042,[M+H]+,45.0,val,Cc1cnc(-c2cnc(NCCNc3ccc(C#N)cn3)nc2-c2ccc(Cl)cc2Cl)[nH]1 +489011,Cc1cnc(-c2cnc(NCCNc3ncc(C#N)cc3)nc2-c2c(Cl)cc(Cl)cc2)[nH]1,465.11042,[M+H]+,20.0,val,Cc1cnc(-c2cnc(NCCNc3ccc(C#N)cn3)nc2-c2ccc(Cl)cc2Cl)[nH]1 +489012,Cc1cnc(-c2cnc(NCCNc3ncc(C#N)cc3)nc2-c2c(Cl)cc(Cl)cc2)[nH]1,465.11042,[M+H]+,20.0,val,Cc1cnc(-c2cnc(NCCNc3ccc(C#N)cn3)nc2-c2ccc(Cl)cc2Cl)[nH]1 +489013,Cc1cnc(-c2cnc(NCCNc3ncc(C#N)cc3)nc2-c2c(Cl)cc(Cl)cc2)[nH]1,465.11042,[M+H]+,60.0,val,Cc1cnc(-c2cnc(NCCNc3ccc(C#N)cn3)nc2-c2ccc(Cl)cc2Cl)[nH]1 +489014,Cc1cnc(-c2cnc(NCCNc3ncc(C#N)cc3)nc2-c2c(Cl)cc(Cl)cc2)[nH]1,465.11042,[M+H]+,15.0,val,Cc1cnc(-c2cnc(NCCNc3ccc(C#N)cn3)nc2-c2ccc(Cl)cc2Cl)[nH]1 +489015,Cc1cnc(-c2cnc(NCCNc3ncc(C#N)cc3)nc2-c2c(Cl)cc(Cl)cc2)[nH]1,465.11042,[M+H]+,20.0,val,Cc1cnc(-c2cnc(NCCNc3ccc(C#N)cn3)nc2-c2ccc(Cl)cc2Cl)[nH]1 +489016,Cc1cnc(-c2cnc(NCCNc3ncc(C#N)cc3)nc2-c2c(Cl)cc(Cl)cc2)[nH]1,465.11042,[M+H]+,45.0,val,Cc1cnc(-c2cnc(NCCNc3ccc(C#N)cn3)nc2-c2ccc(Cl)cc2Cl)[nH]1 +489017,Cc1cnc(-c2cnc(NCCNc3ncc(C#N)cc3)nc2-c2c(Cl)cc(Cl)cc2)[nH]1,465.11042,[M+H]+,60.0,val,Cc1cnc(-c2cnc(NCCNc3ccc(C#N)cn3)nc2-c2ccc(Cl)cc2Cl)[nH]1 +489018,Cc1cnc(-c2cnc(NCCNc3ncc(C#N)cc3)nc2-c2c(Cl)cc(Cl)cc2)[nH]1,465.11042,[M+H]+,20.0,val,Cc1cnc(-c2cnc(NCCNc3ccc(C#N)cn3)nc2-c2ccc(Cl)cc2Cl)[nH]1 +489019,Cc1cnc(-c2cnc(NCCNc3ncc(C#N)cc3)nc2-c2c(Cl)cc(Cl)cc2)[nH]1,465.11042,[M+H]+,20.0,val,Cc1cnc(-c2cnc(NCCNc3ccc(C#N)cn3)nc2-c2ccc(Cl)cc2Cl)[nH]1 +489020,Cc1cnc(-c2cnc(NCCNc3ncc(C#N)cc3)nc2-c2c(Cl)cc(Cl)cc2)[nH]1,465.11042,[M+H]+,20.0,val,Cc1cnc(-c2cnc(NCCNc3ccc(C#N)cn3)nc2-c2ccc(Cl)cc2Cl)[nH]1 +489021,Cc1cnc(-c2cnc(NCCNc3ncc(C#N)cc3)nc2-c2c(Cl)cc(Cl)cc2)[nH]1,465.11042,[M+H]+,60.0,val,Cc1cnc(-c2cnc(NCCNc3ccc(C#N)cn3)nc2-c2ccc(Cl)cc2Cl)[nH]1 +489022,Cc1cnc(-c2cnc(NCCNc3ncc(C#N)cc3)nc2-c2c(Cl)cc(Cl)cc2)[nH]1,465.11042,[M+H]+,20.0,val,Cc1cnc(-c2cnc(NCCNc3ccc(C#N)cn3)nc2-c2ccc(Cl)cc2Cl)[nH]1 +489023,Cc1cnc(-c2cnc(NCCNc3ncc(C#N)cc3)nc2-c2c(Cl)cc(Cl)cc2)[nH]1,465.11042,[M+H]+,45.0,val,Cc1cnc(-c2cnc(NCCNc3ccc(C#N)cn3)nc2-c2ccc(Cl)cc2Cl)[nH]1 +489024,Cn1c(=O)c2c(n(C)c1=O)n1c(-c3c(F)cccc3Cl)nnc1n2CCc1ccccc1,453.12366,[M+H]+,20.0,val,Cn1c(=O)c2c(n(C)c1=O)n1c(-c3c(F)cccc3Cl)nnc1n2CCc1ccccc1 +489025,Cn1c(=O)c2c(n(C)c1=O)n1c(-c3c(F)cccc3Cl)nnc1n2CCc1ccccc1,453.12366,[M+H]+,20.0,val,Cn1c(=O)c2c(n(C)c1=O)n1c(-c3c(F)cccc3Cl)nnc1n2CCc1ccccc1 +489026,Cn1c(=O)c2c(n(C)c1=O)n1c(-c3c(F)cccc3Cl)nnc1n2CCc1ccccc1,453.12366,[M+H]+,60.0,val,Cn1c(=O)c2c(n(C)c1=O)n1c(-c3c(F)cccc3Cl)nnc1n2CCc1ccccc1 +489027,Cn1c(=O)c2c(n(C)c1=O)n1c(-c3c(F)cccc3Cl)nnc1n2CCc1ccccc1,453.12366,[M+H]+,30.0,val,Cn1c(=O)c2c(n(C)c1=O)n1c(-c3c(F)cccc3Cl)nnc1n2CCc1ccccc1 +489028,Cn1c(=O)c2c(n(C)c1=O)n1c(-c3c(F)cccc3Cl)nnc1n2CCc1ccccc1,453.12366,[M+H]+,20.0,val,Cn1c(=O)c2c(n(C)c1=O)n1c(-c3c(F)cccc3Cl)nnc1n2CCc1ccccc1 +489029,Cn1c(=O)c2c(n(C)c1=O)n1c(-c3c(F)cccc3Cl)nnc1n2CCc1ccccc1,453.12366,[M+H]+,60.0,val,Cn1c(=O)c2c(n(C)c1=O)n1c(-c3c(F)cccc3Cl)nnc1n2CCc1ccccc1 +489030,Cn1c(=O)c2c(n(C)c1=O)n1c(-c3c(F)cccc3Cl)nnc1n2CCc1ccccc1,453.12366,[M+H]+,30.0,val,Cn1c(=O)c2c(n(C)c1=O)n1c(-c3c(F)cccc3Cl)nnc1n2CCc1ccccc1 +489031,Cn1c(=O)c2c(n(C)c1=O)n1c(-c3c(F)cccc3Cl)nnc1n2CCc1ccccc1,453.12366,[M+H]+,20.0,val,Cn1c(=O)c2c(n(C)c1=O)n1c(-c3c(F)cccc3Cl)nnc1n2CCc1ccccc1 +489032,N#Cc1cnc2ccc(F)cc2c1N1CCC(C(=O)Nc2ccc(F)cc2)CC1,391.13759,[M-H]-,20.0,val,N#Cc1cnc2ccc(F)cc2c1N1CCC(C(=O)Nc2ccc(F)cc2)CC1 +489033,N#Cc1cnc2ccc(F)cc2c1N1CCC(C(=O)Nc2ccc(F)cc2)CC1,391.13759,[M-H]-,20.0,val,N#Cc1cnc2ccc(F)cc2c1N1CCC(C(=O)Nc2ccc(F)cc2)CC1 +489034,N#Cc1cnc2ccc(F)cc2c1N1CCC(C(=O)Nc2ccc(F)cc2)CC1,391.13759,[M-H]-,60.0,val,N#Cc1cnc2ccc(F)cc2c1N1CCC(C(=O)Nc2ccc(F)cc2)CC1 +489035,N#Cc1cnc2ccc(F)cc2c1N1CCC(C(=O)Nc2ccc(F)cc2)CC1,391.13759,[M-H]-,30.0,val,N#Cc1cnc2ccc(F)cc2c1N1CCC(C(=O)Nc2ccc(F)cc2)CC1 +489036,N#Cc1cnc2ccc(F)cc2c1N1CCC(C(=O)Nc2ccc(F)cc2)CC1,391.13759,[M-H]-,20.0,val,N#Cc1cnc2ccc(F)cc2c1N1CCC(C(=O)Nc2ccc(F)cc2)CC1 +489037,N#Cc1cnc2ccc(F)cc2c1N1CCC(C(=O)Nc2ccc(F)cc2)CC1,391.13759,[M-H]-,30.0,val,N#Cc1cnc2ccc(F)cc2c1N1CCC(C(=O)Nc2ccc(F)cc2)CC1 +489038,N#Cc1cnc2ccc(F)cc2c1N1CCC(C(=O)Nc2ccc(F)cc2)CC1,391.13759,[M-H]-,60.0,val,N#Cc1cnc2ccc(F)cc2c1N1CCC(C(=O)Nc2ccc(F)cc2)CC1 +489039,N#Cc1cnc2ccc(F)cc2c1N1CCC(C(=O)Nc2ccc(F)cc2)CC1,391.13759,[M-H]-,20.0,val,N#Cc1cnc2ccc(F)cc2c1N1CCC(C(=O)Nc2ccc(F)cc2)CC1 +489040,N#Cc1cnc2ccc(F)cc2c1N1CCC(C(=O)Nc2ccc(F)cc2)CC1,427.11427,[M+Cl]-,20.0,val,N#Cc1cnc2ccc(F)cc2c1N1CCC(C(=O)Nc2ccc(F)cc2)CC1 +489041,N#Cc1cnc2ccc(F)cc2c1N1CCC(C(=O)Nc2ccc(F)cc2)CC1,427.11427,[M+Cl]-,20.0,val,N#Cc1cnc2ccc(F)cc2c1N1CCC(C(=O)Nc2ccc(F)cc2)CC1 +489042,N#Cc1cnc2ccc(F)cc2c1N1CCC(C(=O)Nc2ccc(F)cc2)CC1,427.11427,[M+Cl]-,60.0,val,N#Cc1cnc2ccc(F)cc2c1N1CCC(C(=O)Nc2ccc(F)cc2)CC1 +489043,N#Cc1cnc2ccc(F)cc2c1N1CCC(C(=O)Nc2ccc(F)cc2)CC1,427.11427,[M+Cl]-,15.0,val,N#Cc1cnc2ccc(F)cc2c1N1CCC(C(=O)Nc2ccc(F)cc2)CC1 +489044,N#Cc1cnc2ccc(F)cc2c1N1CCC(C(=O)Nc2ccc(F)cc2)CC1,427.11427,[M+Cl]-,20.0,val,N#Cc1cnc2ccc(F)cc2c1N1CCC(C(=O)Nc2ccc(F)cc2)CC1 +489045,N#Cc1cnc2ccc(F)cc2c1N1CCC(C(=O)Nc2ccc(F)cc2)CC1,427.11427,[M+Cl]-,60.0,val,N#Cc1cnc2ccc(F)cc2c1N1CCC(C(=O)Nc2ccc(F)cc2)CC1 +489046,N#Cc1cnc2ccc(F)cc2c1N1CCC(C(=O)Nc2ccc(F)cc2)CC1,427.11427,[M+Cl]-,15.0,val,N#Cc1cnc2ccc(F)cc2c1N1CCC(C(=O)Nc2ccc(F)cc2)CC1 +489047,N#Cc1cnc2ccc(F)cc2c1N1CCC(C(=O)Nc2ccc(F)cc2)CC1,427.11427,[M+Cl]-,20.0,val,N#Cc1cnc2ccc(F)cc2c1N1CCC(C(=O)Nc2ccc(F)cc2)CC1 +489048,N#Cc1cnc2ccc(F)cc2c1N1CCC(C(=O)Nc2ccc(F)cc2)CC1,437.14307,[M+FA]-,20.0,val,N#Cc1cnc2ccc(F)cc2c1N1CCC(C(=O)Nc2ccc(F)cc2)CC1 +489049,N#Cc1cnc2ccc(F)cc2c1N1CCC(C(=O)Nc2ccc(F)cc2)CC1,437.14307,[M+FA]-,20.0,val,N#Cc1cnc2ccc(F)cc2c1N1CCC(C(=O)Nc2ccc(F)cc2)CC1 +489050,N#Cc1cnc2ccc(F)cc2c1N1CCC(C(=O)Nc2ccc(F)cc2)CC1,437.14307,[M+FA]-,60.0,val,N#Cc1cnc2ccc(F)cc2c1N1CCC(C(=O)Nc2ccc(F)cc2)CC1 +489051,N#Cc1cnc2ccc(F)cc2c1N1CCC(C(=O)Nc2ccc(F)cc2)CC1,437.14307,[M+FA]-,15.0,val,N#Cc1cnc2ccc(F)cc2c1N1CCC(C(=O)Nc2ccc(F)cc2)CC1 +489052,N#Cc1cnc2ccc(F)cc2c1N1CCC(C(=O)Nc2ccc(F)cc2)CC1,437.14307,[M+FA]-,20.0,val,N#Cc1cnc2ccc(F)cc2c1N1CCC(C(=O)Nc2ccc(F)cc2)CC1 +489053,N#Cc1cnc2ccc(F)cc2c1N1CCC(C(=O)Nc2ccc(F)cc2)CC1,393.15214,[M+H]+,20.0,val,N#Cc1cnc2ccc(F)cc2c1N1CCC(C(=O)Nc2ccc(F)cc2)CC1 +489054,N#Cc1cnc2ccc(F)cc2c1N1CCC(C(=O)Nc2ccc(F)cc2)CC1,393.15214,[M+H]+,20.0,val,N#Cc1cnc2ccc(F)cc2c1N1CCC(C(=O)Nc2ccc(F)cc2)CC1 +489055,N#Cc1cnc2ccc(F)cc2c1N1CCC(C(=O)Nc2ccc(F)cc2)CC1,393.15214,[M+H]+,45.0,val,N#Cc1cnc2ccc(F)cc2c1N1CCC(C(=O)Nc2ccc(F)cc2)CC1 +489056,N#Cc1cnc2ccc(F)cc2c1N1CCC(C(=O)Nc2ccc(F)cc2)CC1,393.15214,[M+H]+,60.0,val,N#Cc1cnc2ccc(F)cc2c1N1CCC(C(=O)Nc2ccc(F)cc2)CC1 +489057,N#Cc1cnc2ccc(F)cc2c1N1CCC(C(=O)Nc2ccc(F)cc2)CC1,393.15214,[M+H]+,20.0,val,N#Cc1cnc2ccc(F)cc2c1N1CCC(C(=O)Nc2ccc(F)cc2)CC1 +489058,N#Cc1cnc2ccc(F)cc2c1N1CCC(C(=O)Nc2ccc(F)cc2)CC1,393.15214,[M+H]+,45.0,val,N#Cc1cnc2ccc(F)cc2c1N1CCC(C(=O)Nc2ccc(F)cc2)CC1 +489059,N#Cc1cnc2ccc(F)cc2c1N1CCC(C(=O)Nc2ccc(F)cc2)CC1,393.15214,[M+H]+,60.0,val,N#Cc1cnc2ccc(F)cc2c1N1CCC(C(=O)Nc2ccc(F)cc2)CC1 +489060,N#Cc1cnc2ccc(F)cc2c1N1CCC(C(=O)Nc2ccc(F)cc2)CC1,393.15214,[M+H]+,20.0,val,N#Cc1cnc2ccc(F)cc2c1N1CCC(C(=O)Nc2ccc(F)cc2)CC1 +489061,COc1c(OC)cc2c(c1)ncn2-c1cc(OCc2ccccc2C(F)(F)F)c(C(N)=O)s1,522.09521,[M+FA]-,20.0,val,COc1cc2ncn(-c3cc(OCc4ccccc4C(F)(F)F)c(C(N)=O)s3)c2cc1OC +489062,COc1c(OC)cc2c(c1)ncn2-c1cc(OCc2ccccc2C(F)(F)F)c(C(N)=O)s1,522.09521,[M+FA]-,20.0,val,COc1cc2ncn(-c3cc(OCc4ccccc4C(F)(F)F)c(C(N)=O)s3)c2cc1OC +489063,COc1c(OC)cc2c(c1)ncn2-c1cc(OCc2ccccc2C(F)(F)F)c(C(N)=O)s1,522.09521,[M+FA]-,60.0,val,COc1cc2ncn(-c3cc(OCc4ccccc4C(F)(F)F)c(C(N)=O)s3)c2cc1OC +489064,COc1c(OC)cc2c(c1)ncn2-c1cc(OCc2ccccc2C(F)(F)F)c(C(N)=O)s1,522.09521,[M+FA]-,15.0,val,COc1cc2ncn(-c3cc(OCc4ccccc4C(F)(F)F)c(C(N)=O)s3)c2cc1OC +489065,COc1c(OC)cc2c(c1)ncn2-c1cc(OCc2ccccc2C(F)(F)F)c(C(N)=O)s1,522.09521,[M+FA]-,20.0,val,COc1cc2ncn(-c3cc(OCc4ccccc4C(F)(F)F)c(C(N)=O)s3)c2cc1OC +489066,COc1c(OC)cc2c(c1)ncn2-c1cc(OCc2ccccc2C(F)(F)F)c(C(N)=O)s1,478.10429,[M+H]+,20.0,val,COc1cc2ncn(-c3cc(OCc4ccccc4C(F)(F)F)c(C(N)=O)s3)c2cc1OC +489067,COc1c(OC)cc2c(c1)ncn2-c1cc(OCc2ccccc2C(F)(F)F)c(C(N)=O)s1,478.10429,[M+H]+,20.0,val,COc1cc2ncn(-c3cc(OCc4ccccc4C(F)(F)F)c(C(N)=O)s3)c2cc1OC +489068,COc1c(OC)cc2c(c1)ncn2-c1cc(OCc2ccccc2C(F)(F)F)c(C(N)=O)s1,478.10429,[M+H]+,30.0,val,COc1cc2ncn(-c3cc(OCc4ccccc4C(F)(F)F)c(C(N)=O)s3)c2cc1OC +489069,COc1c(OC)cc2c(c1)ncn2-c1cc(OCc2ccccc2C(F)(F)F)c(C(N)=O)s1,478.10429,[M+H]+,60.0,val,COc1cc2ncn(-c3cc(OCc4ccccc4C(F)(F)F)c(C(N)=O)s3)c2cc1OC +489070,COc1c(OC)cc2c(c1)ncn2-c1cc(OCc2ccccc2C(F)(F)F)c(C(N)=O)s1,478.10429,[M+H]+,20.0,val,COc1cc2ncn(-c3cc(OCc4ccccc4C(F)(F)F)c(C(N)=O)s3)c2cc1OC +489071,COc1c(OC)cc2c(c1)ncn2-c1cc(OCc2ccccc2C(F)(F)F)c(C(N)=O)s1,478.10429,[M+H]+,45.0,val,COc1cc2ncn(-c3cc(OCc4ccccc4C(F)(F)F)c(C(N)=O)s3)c2cc1OC +489072,COc1c(OC)cc2c(c1)ncn2-c1cc(OCc2ccccc2C(F)(F)F)c(C(N)=O)s1,478.10429,[M+H]+,60.0,val,COc1cc2ncn(-c3cc(OCc4ccccc4C(F)(F)F)c(C(N)=O)s3)c2cc1OC +489073,COc1c(OC)cc2c(c1)ncn2-c1cc(OCc2ccccc2C(F)(F)F)c(C(N)=O)s1,478.10429,[M+H]+,20.0,val,COc1cc2ncn(-c3cc(OCc4ccccc4C(F)(F)F)c(C(N)=O)s3)c2cc1OC +489074,COc1c(OC)cc2c(c1)ncn2-c1cc(OCc2ccccc2C(F)(F)F)c(C(N)=O)s1,478.10429,[M+H]+,45.0,val,COc1cc2ncn(-c3cc(OCc4ccccc4C(F)(F)F)c(C(N)=O)s3)c2cc1OC +489075,N#Cc1cnc(Cn2ccc(NC(=O)Cc3ccc(C4(C(F)(F)F)CC4)cc3)n2)cc1,424.13907,[M-H]-,20.0,val,N#Cc1ccc(Cn2ccc(NC(=O)Cc3ccc(C4(C(F)(F)F)CC4)cc3)n2)nc1 +489076,N#Cc1cnc(Cn2ccc(NC(=O)Cc3ccc(C4(C(F)(F)F)CC4)cc3)n2)cc1,424.13907,[M-H]-,20.0,val,N#Cc1ccc(Cn2ccc(NC(=O)Cc3ccc(C4(C(F)(F)F)CC4)cc3)n2)nc1 +489077,N#Cc1cnc(Cn2ccc(NC(=O)Cc3ccc(C4(C(F)(F)F)CC4)cc3)n2)cc1,424.13907,[M-H]-,60.0,val,N#Cc1ccc(Cn2ccc(NC(=O)Cc3ccc(C4(C(F)(F)F)CC4)cc3)n2)nc1 +489078,N#Cc1cnc(Cn2ccc(NC(=O)Cc3ccc(C4(C(F)(F)F)CC4)cc3)n2)cc1,424.13907,[M-H]-,30.0,val,N#Cc1ccc(Cn2ccc(NC(=O)Cc3ccc(C4(C(F)(F)F)CC4)cc3)n2)nc1 +489079,N#Cc1cnc(Cn2ccc(NC(=O)Cc3ccc(C4(C(F)(F)F)CC4)cc3)n2)cc1,424.13907,[M-H]-,20.0,val,N#Cc1ccc(Cn2ccc(NC(=O)Cc3ccc(C4(C(F)(F)F)CC4)cc3)n2)nc1 +489080,N#Cc1cnc(Cn2ccc(NC(=O)Cc3ccc(C4(C(F)(F)F)CC4)cc3)n2)cc1,424.13907,[M-H]-,60.0,val,N#Cc1ccc(Cn2ccc(NC(=O)Cc3ccc(C4(C(F)(F)F)CC4)cc3)n2)nc1 +489081,N#Cc1cnc(Cn2ccc(NC(=O)Cc3ccc(C4(C(F)(F)F)CC4)cc3)n2)cc1,424.13907,[M-H]-,30.0,val,N#Cc1ccc(Cn2ccc(NC(=O)Cc3ccc(C4(C(F)(F)F)CC4)cc3)n2)nc1 +489082,N#Cc1cnc(Cn2ccc(NC(=O)Cc3ccc(C4(C(F)(F)F)CC4)cc3)n2)cc1,424.13907,[M-H]-,20.0,val,N#Cc1ccc(Cn2ccc(NC(=O)Cc3ccc(C4(C(F)(F)F)CC4)cc3)n2)nc1 +489083,N#Cc1cnc(Cn2ccc(NC(=O)Cc3ccc(C4(C(F)(F)F)CC4)cc3)n2)cc1,460.11575,[M+Cl]-,20.0,val,N#Cc1ccc(Cn2ccc(NC(=O)Cc3ccc(C4(C(F)(F)F)CC4)cc3)n2)nc1 +489084,N#Cc1cnc(Cn2ccc(NC(=O)Cc3ccc(C4(C(F)(F)F)CC4)cc3)n2)cc1,460.11575,[M+Cl]-,20.0,val,N#Cc1ccc(Cn2ccc(NC(=O)Cc3ccc(C4(C(F)(F)F)CC4)cc3)n2)nc1 +489085,N#Cc1cnc(Cn2ccc(NC(=O)Cc3ccc(C4(C(F)(F)F)CC4)cc3)n2)cc1,460.11575,[M+Cl]-,60.0,val,N#Cc1ccc(Cn2ccc(NC(=O)Cc3ccc(C4(C(F)(F)F)CC4)cc3)n2)nc1 +489086,N#Cc1cnc(Cn2ccc(NC(=O)Cc3ccc(C4(C(F)(F)F)CC4)cc3)n2)cc1,460.11575,[M+Cl]-,15.0,val,N#Cc1ccc(Cn2ccc(NC(=O)Cc3ccc(C4(C(F)(F)F)CC4)cc3)n2)nc1 +489087,N#Cc1cnc(Cn2ccc(NC(=O)Cc3ccc(C4(C(F)(F)F)CC4)cc3)n2)cc1,460.11575,[M+Cl]-,20.0,val,N#Cc1ccc(Cn2ccc(NC(=O)Cc3ccc(C4(C(F)(F)F)CC4)cc3)n2)nc1 +489088,N#Cc1cnc(Cn2ccc(NC(=O)Cc3ccc(C4(C(F)(F)F)CC4)cc3)n2)cc1,470.14455,[M+FA]-,20.0,val,N#Cc1ccc(Cn2ccc(NC(=O)Cc3ccc(C4(C(F)(F)F)CC4)cc3)n2)nc1 +489089,N#Cc1cnc(Cn2ccc(NC(=O)Cc3ccc(C4(C(F)(F)F)CC4)cc3)n2)cc1,470.14455,[M+FA]-,20.0,val,N#Cc1ccc(Cn2ccc(NC(=O)Cc3ccc(C4(C(F)(F)F)CC4)cc3)n2)nc1 +489090,N#Cc1cnc(Cn2ccc(NC(=O)Cc3ccc(C4(C(F)(F)F)CC4)cc3)n2)cc1,470.14455,[M+FA]-,60.0,val,N#Cc1ccc(Cn2ccc(NC(=O)Cc3ccc(C4(C(F)(F)F)CC4)cc3)n2)nc1 +489091,N#Cc1cnc(Cn2ccc(NC(=O)Cc3ccc(C4(C(F)(F)F)CC4)cc3)n2)cc1,470.14455,[M+FA]-,15.0,val,N#Cc1ccc(Cn2ccc(NC(=O)Cc3ccc(C4(C(F)(F)F)CC4)cc3)n2)nc1 +489092,N#Cc1cnc(Cn2ccc(NC(=O)Cc3ccc(C4(C(F)(F)F)CC4)cc3)n2)cc1,470.14455,[M+FA]-,20.0,val,N#Cc1ccc(Cn2ccc(NC(=O)Cc3ccc(C4(C(F)(F)F)CC4)cc3)n2)nc1 +489093,N#Cc1cnc(Cn2ccc(NC(=O)Cc3ccc(C4(C(F)(F)F)CC4)cc3)n2)cc1,426.15362,[M+H]+,20.0,val,N#Cc1ccc(Cn2ccc(NC(=O)Cc3ccc(C4(C(F)(F)F)CC4)cc3)n2)nc1 +489094,N#Cc1cnc(Cn2ccc(NC(=O)Cc3ccc(C4(C(F)(F)F)CC4)cc3)n2)cc1,426.15362,[M+H]+,20.0,val,N#Cc1ccc(Cn2ccc(NC(=O)Cc3ccc(C4(C(F)(F)F)CC4)cc3)n2)nc1 +489095,N#Cc1cnc(Cn2ccc(NC(=O)Cc3ccc(C4(C(F)(F)F)CC4)cc3)n2)cc1,426.15362,[M+H]+,60.0,val,N#Cc1ccc(Cn2ccc(NC(=O)Cc3ccc(C4(C(F)(F)F)CC4)cc3)n2)nc1 +489096,N#Cc1cnc(Cn2ccc(NC(=O)Cc3ccc(C4(C(F)(F)F)CC4)cc3)n2)cc1,426.15362,[M+H]+,20.0,val,N#Cc1ccc(Cn2ccc(NC(=O)Cc3ccc(C4(C(F)(F)F)CC4)cc3)n2)nc1 +489097,N#Cc1cnc(Cn2ccc(NC(=O)Cc3ccc(C4(C(F)(F)F)CC4)cc3)n2)cc1,426.15362,[M+H]+,45.0,val,N#Cc1ccc(Cn2ccc(NC(=O)Cc3ccc(C4(C(F)(F)F)CC4)cc3)n2)nc1 +489098,CSc1c(C(=O)Nc2cc(OCc3nnc(-c4ccccc4)o3)ccc2)cccn1,417.10269,[M-H]-,20.0,val,CSc1ncccc1C(=O)Nc1cccc(OCc2nnc(-c3ccccc3)o2)c1 +489099,CSc1c(C(=O)Nc2cc(OCc3nnc(-c4ccccc4)o3)ccc2)cccn1,417.10269,[M-H]-,20.0,val,CSc1ncccc1C(=O)Nc1cccc(OCc2nnc(-c3ccccc3)o2)c1 +489100,CSc1c(C(=O)Nc2cc(OCc3nnc(-c4ccccc4)o3)ccc2)cccn1,417.10269,[M-H]-,60.0,val,CSc1ncccc1C(=O)Nc1cccc(OCc2nnc(-c3ccccc3)o2)c1 +489101,CSc1c(C(=O)Nc2cc(OCc3nnc(-c4ccccc4)o3)ccc2)cccn1,417.10269,[M-H]-,30.0,val,CSc1ncccc1C(=O)Nc1cccc(OCc2nnc(-c3ccccc3)o2)c1 +489102,CSc1c(C(=O)Nc2cc(OCc3nnc(-c4ccccc4)o3)ccc2)cccn1,417.10269,[M-H]-,20.0,val,CSc1ncccc1C(=O)Nc1cccc(OCc2nnc(-c3ccccc3)o2)c1 +489103,CSc1c(C(=O)Nc2cc(OCc3nnc(-c4ccccc4)o3)ccc2)cccn1,417.10269,[M-H]-,60.0,val,CSc1ncccc1C(=O)Nc1cccc(OCc2nnc(-c3ccccc3)o2)c1 +489104,CSc1c(C(=O)Nc2cc(OCc3nnc(-c4ccccc4)o3)ccc2)cccn1,417.10269,[M-H]-,30.0,val,CSc1ncccc1C(=O)Nc1cccc(OCc2nnc(-c3ccccc3)o2)c1 +489105,CSc1c(C(=O)Nc2cc(OCc3nnc(-c4ccccc4)o3)ccc2)cccn1,417.10269,[M-H]-,20.0,val,CSc1ncccc1C(=O)Nc1cccc(OCc2nnc(-c3ccccc3)o2)c1 +489106,CSc1c(C(=O)Nc2cc(OCc3nnc(-c4ccccc4)o3)ccc2)cccn1,419.11724,[M+H]+,20.0,val,CSc1ncccc1C(=O)Nc1cccc(OCc2nnc(-c3ccccc3)o2)c1 +489107,CSc1c(C(=O)Nc2cc(OCc3nnc(-c4ccccc4)o3)ccc2)cccn1,419.11724,[M+H]+,20.0,val,CSc1ncccc1C(=O)Nc1cccc(OCc2nnc(-c3ccccc3)o2)c1 +489108,CSc1c(C(=O)Nc2cc(OCc3nnc(-c4ccccc4)o3)ccc2)cccn1,419.11724,[M+H]+,30.0,val,CSc1ncccc1C(=O)Nc1cccc(OCc2nnc(-c3ccccc3)o2)c1 +489109,CSc1c(C(=O)Nc2cc(OCc3nnc(-c4ccccc4)o3)ccc2)cccn1,419.11724,[M+H]+,60.0,val,CSc1ncccc1C(=O)Nc1cccc(OCc2nnc(-c3ccccc3)o2)c1 +489110,CSc1c(C(=O)Nc2cc(OCc3nnc(-c4ccccc4)o3)ccc2)cccn1,419.11724,[M+H]+,15.0,val,CSc1ncccc1C(=O)Nc1cccc(OCc2nnc(-c3ccccc3)o2)c1 +489111,CSc1c(C(=O)Nc2cc(OCc3nnc(-c4ccccc4)o3)ccc2)cccn1,419.11724,[M+H]+,20.0,val,CSc1ncccc1C(=O)Nc1cccc(OCc2nnc(-c3ccccc3)o2)c1 +489112,CSc1c(C(=O)Nc2cc(OCc3nnc(-c4ccccc4)o3)ccc2)cccn1,419.11724,[M+H]+,60.0,val,CSc1ncccc1C(=O)Nc1cccc(OCc2nnc(-c3ccccc3)o2)c1 +489113,CSc1c(C(=O)Nc2cc(OCc3nnc(-c4ccccc4)o3)ccc2)cccn1,419.11724,[M+H]+,20.0,val,CSc1ncccc1C(=O)Nc1cccc(OCc2nnc(-c3ccccc3)o2)c1 +489114,O=C(CSc1ccncc1)Nc1ccc(OCc2nnc(-c3ccccc3)o2)cc1,417.10269,[M-H]-,20.0,val,O=C(CSc1ccncc1)Nc1ccc(OCc2nnc(-c3ccccc3)o2)cc1 +489115,O=C(CSc1ccncc1)Nc1ccc(OCc2nnc(-c3ccccc3)o2)cc1,417.10269,[M-H]-,20.0,val,O=C(CSc1ccncc1)Nc1ccc(OCc2nnc(-c3ccccc3)o2)cc1 +489116,O=C(CSc1ccncc1)Nc1ccc(OCc2nnc(-c3ccccc3)o2)cc1,417.10269,[M-H]-,30.0,val,O=C(CSc1ccncc1)Nc1ccc(OCc2nnc(-c3ccccc3)o2)cc1 +489117,O=C(CSc1ccncc1)Nc1ccc(OCc2nnc(-c3ccccc3)o2)cc1,417.10269,[M-H]-,60.0,val,O=C(CSc1ccncc1)Nc1ccc(OCc2nnc(-c3ccccc3)o2)cc1 +489118,O=C(CSc1ccncc1)Nc1ccc(OCc2nnc(-c3ccccc3)o2)cc1,417.10269,[M-H]-,15.0,val,O=C(CSc1ccncc1)Nc1ccc(OCc2nnc(-c3ccccc3)o2)cc1 +489119,O=C(CSc1ccncc1)Nc1ccc(OCc2nnc(-c3ccccc3)o2)cc1,417.10269,[M-H]-,20.0,val,O=C(CSc1ccncc1)Nc1ccc(OCc2nnc(-c3ccccc3)o2)cc1 +489120,O=C(CSc1ccncc1)Nc1ccc(OCc2nnc(-c3ccccc3)o2)cc1,417.10269,[M-H]-,60.0,val,O=C(CSc1ccncc1)Nc1ccc(OCc2nnc(-c3ccccc3)o2)cc1 +489121,O=C(CSc1ccncc1)Nc1ccc(OCc2nnc(-c3ccccc3)o2)cc1,417.10269,[M-H]-,20.0,val,O=C(CSc1ccncc1)Nc1ccc(OCc2nnc(-c3ccccc3)o2)cc1 +489122,O=C(CSc1ccncc1)Nc1ccc(OCc2nnc(-c3ccccc3)o2)cc1,417.10269,[M-H]-,15.0,val,O=C(CSc1ccncc1)Nc1ccc(OCc2nnc(-c3ccccc3)o2)cc1 +489123,O=C(CSc1ccncc1)Nc1ccc(OCc2nnc(-c3ccccc3)o2)cc1,453.07936,[M+Cl]-,20.0,val,O=C(CSc1ccncc1)Nc1ccc(OCc2nnc(-c3ccccc3)o2)cc1 +489124,O=C(CSc1ccncc1)Nc1ccc(OCc2nnc(-c3ccccc3)o2)cc1,453.07936,[M+Cl]-,20.0,val,O=C(CSc1ccncc1)Nc1ccc(OCc2nnc(-c3ccccc3)o2)cc1 +489125,O=C(CSc1ccncc1)Nc1ccc(OCc2nnc(-c3ccccc3)o2)cc1,453.07936,[M+Cl]-,60.0,val,O=C(CSc1ccncc1)Nc1ccc(OCc2nnc(-c3ccccc3)o2)cc1 +489126,O=C(CSc1ccncc1)Nc1ccc(OCc2nnc(-c3ccccc3)o2)cc1,453.07936,[M+Cl]-,15.0,val,O=C(CSc1ccncc1)Nc1ccc(OCc2nnc(-c3ccccc3)o2)cc1 +489127,O=C(CSc1ccncc1)Nc1ccc(OCc2nnc(-c3ccccc3)o2)cc1,453.07936,[M+Cl]-,20.0,val,O=C(CSc1ccncc1)Nc1ccc(OCc2nnc(-c3ccccc3)o2)cc1 +489128,O=C(CSc1ccncc1)Nc1ccc(OCc2nnc(-c3ccccc3)o2)cc1,453.07936,[M+Cl]-,60.0,val,O=C(CSc1ccncc1)Nc1ccc(OCc2nnc(-c3ccccc3)o2)cc1 +489129,O=C(CSc1ccncc1)Nc1ccc(OCc2nnc(-c3ccccc3)o2)cc1,453.07936,[M+Cl]-,20.0,val,O=C(CSc1ccncc1)Nc1ccc(OCc2nnc(-c3ccccc3)o2)cc1 +489130,O=C(CSc1ccncc1)Nc1ccc(OCc2nnc(-c3ccccc3)o2)cc1,453.07936,[M+Cl]-,15.0,val,O=C(CSc1ccncc1)Nc1ccc(OCc2nnc(-c3ccccc3)o2)cc1 +489131,O=C(CSc1ccncc1)Nc1ccc(OCc2nnc(-c3ccccc3)o2)cc1,463.10816,[M+FA]-,20.0,val,O=C(CSc1ccncc1)Nc1ccc(OCc2nnc(-c3ccccc3)o2)cc1 +489132,O=C(CSc1ccncc1)Nc1ccc(OCc2nnc(-c3ccccc3)o2)cc1,463.10816,[M+FA]-,20.0,val,O=C(CSc1ccncc1)Nc1ccc(OCc2nnc(-c3ccccc3)o2)cc1 +489133,O=C(CSc1ccncc1)Nc1ccc(OCc2nnc(-c3ccccc3)o2)cc1,463.10816,[M+FA]-,60.0,val,O=C(CSc1ccncc1)Nc1ccc(OCc2nnc(-c3ccccc3)o2)cc1 +489134,O=C(CSc1ccncc1)Nc1ccc(OCc2nnc(-c3ccccc3)o2)cc1,463.10816,[M+FA]-,15.0,val,O=C(CSc1ccncc1)Nc1ccc(OCc2nnc(-c3ccccc3)o2)cc1 +489135,O=C(CSc1ccncc1)Nc1ccc(OCc2nnc(-c3ccccc3)o2)cc1,463.10816,[M+FA]-,20.0,val,O=C(CSc1ccncc1)Nc1ccc(OCc2nnc(-c3ccccc3)o2)cc1 +489136,O=C(CSc1ccncc1)Nc1ccc(OCc2nnc(-c3ccccc3)o2)cc1,419.11724,[M+H]+,20.0,val,O=C(CSc1ccncc1)Nc1ccc(OCc2nnc(-c3ccccc3)o2)cc1 +489137,O=C(CSc1ccncc1)Nc1ccc(OCc2nnc(-c3ccccc3)o2)cc1,419.11724,[M+H]+,20.0,val,O=C(CSc1ccncc1)Nc1ccc(OCc2nnc(-c3ccccc3)o2)cc1 +489138,O=C(CSc1ccncc1)Nc1ccc(OCc2nnc(-c3ccccc3)o2)cc1,419.11724,[M+H]+,45.0,val,O=C(CSc1ccncc1)Nc1ccc(OCc2nnc(-c3ccccc3)o2)cc1 +489139,O=C(CSc1ccncc1)Nc1ccc(OCc2nnc(-c3ccccc3)o2)cc1,419.11724,[M+H]+,60.0,val,O=C(CSc1ccncc1)Nc1ccc(OCc2nnc(-c3ccccc3)o2)cc1 +489140,O=C(CSc1ccncc1)Nc1ccc(OCc2nnc(-c3ccccc3)o2)cc1,419.11724,[M+H]+,20.0,val,O=C(CSc1ccncc1)Nc1ccc(OCc2nnc(-c3ccccc3)o2)cc1 +489141,O=C(CSc1ccncc1)Nc1ccc(OCc2nnc(-c3ccccc3)o2)cc1,419.11724,[M+H]+,45.0,val,O=C(CSc1ccncc1)Nc1ccc(OCc2nnc(-c3ccccc3)o2)cc1 +489142,O=C(CSc1ccncc1)Nc1ccc(OCc2nnc(-c3ccccc3)o2)cc1,419.11724,[M+H]+,60.0,val,O=C(CSc1ccncc1)Nc1ccc(OCc2nnc(-c3ccccc3)o2)cc1 +489143,O=C(CSc1ccncc1)Nc1ccc(OCc2nnc(-c3ccccc3)o2)cc1,419.11724,[M+H]+,20.0,val,O=C(CSc1ccncc1)Nc1ccc(OCc2nnc(-c3ccccc3)o2)cc1 +489144,COc1ccc2nc(N(CCn3cccn3)C(=O)c3cc4ccccc4o3)sc2c1,419.11724,[M+H]+,20.0,val,COc1ccc2nc(N(CCn3cccn3)C(=O)c3cc4ccccc4o3)sc2c1 +489145,COc1ccc2nc(N(CCn3cccn3)C(=O)c3cc4ccccc4o3)sc2c1,419.11724,[M+H]+,20.0,val,COc1ccc2nc(N(CCn3cccn3)C(=O)c3cc4ccccc4o3)sc2c1 +489146,COc1ccc2nc(N(CCn3cccn3)C(=O)c3cc4ccccc4o3)sc2c1,419.11724,[M+H]+,60.0,val,COc1ccc2nc(N(CCn3cccn3)C(=O)c3cc4ccccc4o3)sc2c1 +489147,COc1ccc2nc(N(CCn3cccn3)C(=O)c3cc4ccccc4o3)sc2c1,419.11724,[M+H]+,30.0,val,COc1ccc2nc(N(CCn3cccn3)C(=O)c3cc4ccccc4o3)sc2c1 +489148,COc1ccc2nc(N(CCn3cccn3)C(=O)c3cc4ccccc4o3)sc2c1,419.11724,[M+H]+,20.0,val,COc1ccc2nc(N(CCn3cccn3)C(=O)c3cc4ccccc4o3)sc2c1 +489149,O=C(CCc1c(-c2ccc(Br)cc2)nc2ccccn12)NCc1cnccc1,433.06695,[M-H]-,20.0,val,O=C(CCc1c(-c2ccc(Br)cc2)nc2ccccn12)NCc1cccnc1 +489150,O=C(CCc1c(-c2ccc(Br)cc2)nc2ccccn12)NCc1cnccc1,433.06695,[M-H]-,20.0,val,O=C(CCc1c(-c2ccc(Br)cc2)nc2ccccn12)NCc1cccnc1 +489151,O=C(CCc1c(-c2ccc(Br)cc2)nc2ccccn12)NCc1cnccc1,433.06695,[M-H]-,30.0,val,O=C(CCc1c(-c2ccc(Br)cc2)nc2ccccn12)NCc1cccnc1 +489152,O=C(CCc1c(-c2ccc(Br)cc2)nc2ccccn12)NCc1cnccc1,433.06695,[M-H]-,20.0,val,O=C(CCc1c(-c2ccc(Br)cc2)nc2ccccn12)NCc1cccnc1 +489153,O=C(CCc1c(-c2ccc(Br)cc2)nc2ccccn12)NCc1cnccc1,435.0815,[M+H]+,20.0,val,O=C(CCc1c(-c2ccc(Br)cc2)nc2ccccn12)NCc1cccnc1 +489154,O=C(CCc1c(-c2ccc(Br)cc2)nc2ccccn12)NCc1cnccc1,435.0815,[M+H]+,20.0,val,O=C(CCc1c(-c2ccc(Br)cc2)nc2ccccn12)NCc1cccnc1 +489155,O=C(CCc1c(-c2ccc(Br)cc2)nc2ccccn12)NCc1cnccc1,435.0815,[M+H]+,60.0,val,O=C(CCc1c(-c2ccc(Br)cc2)nc2ccccn12)NCc1cccnc1 +489156,O=C(CCc1c(-c2ccc(Br)cc2)nc2ccccn12)NCc1cnccc1,435.0815,[M+H]+,20.0,val,O=C(CCc1c(-c2ccc(Br)cc2)nc2ccccn12)NCc1cccnc1 +489157,O=C(CCc1c(-c2ccc(Br)cc2)nc2ccccn12)NCc1cnccc1,435.0815,[M+H]+,60.0,val,O=C(CCc1c(-c2ccc(Br)cc2)nc2ccccn12)NCc1cccnc1 +489158,Nc1c2c(-c3cc(Br)ccc3)cc(-c3cnc(N4CCOCC4)cc3)nc2ncn1,463.08765,[M+H]+,20.0,val,Nc1ncnc2nc(-c3ccc(N4CCOCC4)nc3)cc(-c3cccc(Br)c3)c12 +489159,Nc1c2c(-c3cc(Br)ccc3)cc(-c3cnc(N4CCOCC4)cc3)nc2ncn1,463.08765,[M+H]+,20.0,val,Nc1ncnc2nc(-c3ccc(N4CCOCC4)nc3)cc(-c3cccc(Br)c3)c12 +489160,Nc1c2c(-c3cc(Br)ccc3)cc(-c3cnc(N4CCOCC4)cc3)nc2ncn1,463.08765,[M+H]+,60.0,val,Nc1ncnc2nc(-c3ccc(N4CCOCC4)nc3)cc(-c3cccc(Br)c3)c12 +489161,Nc1c2c(-c3cc(Br)ccc3)cc(-c3cnc(N4CCOCC4)cc3)nc2ncn1,463.08765,[M+H]+,20.0,val,Nc1ncnc2nc(-c3ccc(N4CCOCC4)nc3)cc(-c3cccc(Br)c3)c12 +489162,Nc1c2c(-c3cc(Br)ccc3)cc(-c3cnc(N4CCOCC4)cc3)nc2ncn1,463.08765,[M+H]+,60.0,val,Nc1ncnc2nc(-c3ccc(N4CCOCC4)nc3)cc(-c3cccc(Br)c3)c12 +489163,Nc1c2c(-c3cc(Br)ccc3)cc(-c3cnc(N4CCOCC4)cc3)nc2ncn1,463.08765,[M+H]+,20.0,val,Nc1ncnc2nc(-c3ccc(N4CCOCC4)nc3)cc(-c3cccc(Br)c3)c12 +489164,Cc1noc(C)c1-c1ccc(C(=O)N2[C@@H](c3ccccc3Cl)SC[C@H]2C(=O)O)cc1,441.06813,[M-H]-,20.0,val,Cc1noc(C)c1-c1ccc(C(=O)N2[C@@H](c3ccccc3Cl)SC[C@H]2C(=O)O)cc1 +489165,Cc1noc(C)c1-c1ccc(C(=O)N2[C@@H](c3ccccc3Cl)SC[C@H]2C(=O)O)cc1,441.06813,[M-H]-,20.0,val,Cc1noc(C)c1-c1ccc(C(=O)N2[C@@H](c3ccccc3Cl)SC[C@H]2C(=O)O)cc1 +489166,Cc1noc(C)c1-c1ccc(C(=O)N2[C@@H](c3ccccc3Cl)SC[C@H]2C(=O)O)cc1,441.06813,[M-H]-,60.0,val,Cc1noc(C)c1-c1ccc(C(=O)N2[C@@H](c3ccccc3Cl)SC[C@H]2C(=O)O)cc1 +489167,Cc1noc(C)c1-c1ccc(C(=O)N2[C@@H](c3ccccc3Cl)SC[C@H]2C(=O)O)cc1,441.06813,[M-H]-,15.0,val,Cc1noc(C)c1-c1ccc(C(=O)N2[C@@H](c3ccccc3Cl)SC[C@H]2C(=O)O)cc1 +489168,Cc1noc(C)c1-c1ccc(C(=O)N2[C@@H](c3ccccc3Cl)SC[C@H]2C(=O)O)cc1,441.06813,[M-H]-,20.0,val,Cc1noc(C)c1-c1ccc(C(=O)N2[C@@H](c3ccccc3Cl)SC[C@H]2C(=O)O)cc1 +489169,Cc1noc(C)c1-c1ccc(C(=O)N2[C@@H](c3ccccc3Cl)SC[C@H]2C(=O)O)cc1,441.06813,[M-H]-,60.0,val,Cc1noc(C)c1-c1ccc(C(=O)N2[C@@H](c3ccccc3Cl)SC[C@H]2C(=O)O)cc1 +489170,Cc1noc(C)c1-c1ccc(C(=O)N2[C@@H](c3ccccc3Cl)SC[C@H]2C(=O)O)cc1,441.06813,[M-H]-,15.0,val,Cc1noc(C)c1-c1ccc(C(=O)N2[C@@H](c3ccccc3Cl)SC[C@H]2C(=O)O)cc1 +489171,Cc1noc(C)c1-c1ccc(C(=O)N2[C@@H](c3ccccc3Cl)SC[C@H]2C(=O)O)cc1,441.06813,[M-H]-,20.0,val,Cc1noc(C)c1-c1ccc(C(=O)N2[C@@H](c3ccccc3Cl)SC[C@H]2C(=O)O)cc1 +489172,Cc1noc(C)c1-c1ccc(C(=O)N2[C@@H](c3ccccc3Cl)SC[C@H]2C(=O)O)cc1,443.08268,[M+H]+,30.0,val,Cc1noc(C)c1-c1ccc(C(=O)N2[C@@H](c3ccccc3Cl)SC[C@H]2C(=O)O)cc1 +489173,Cc1noc(C)c1-c1ccc(C(=O)N2[C@@H](c3ccccc3Cl)SC[C@H]2C(=O)O)cc1,443.08268,[M+H]+,30.0,val,Cc1noc(C)c1-c1ccc(C(=O)N2[C@@H](c3ccccc3Cl)SC[C@H]2C(=O)O)cc1 +489174,Cc1noc(C)c1-c1ccc(C(=O)N2[C@@H](c3ccccc3Cl)SC[C@H]2C(=O)O)cc1,443.08268,[M+H]+,20.0,val,Cc1noc(C)c1-c1ccc(C(=O)N2[C@@H](c3ccccc3Cl)SC[C@H]2C(=O)O)cc1 +489175,Cc1noc(C)c1-c1ccc(C(=O)N2[C@@H](c3ccccc3Cl)SC[C@H]2C(=O)O)cc1,443.08268,[M+H]+,60.0,val,Cc1noc(C)c1-c1ccc(C(=O)N2[C@@H](c3ccccc3Cl)SC[C@H]2C(=O)O)cc1 +489176,Cc1noc(C)c1-c1ccc(C(=O)N2[C@@H](c3ccccc3Cl)SC[C@H]2C(=O)O)cc1,443.08268,[M+H]+,30.0,val,Cc1noc(C)c1-c1ccc(C(=O)N2[C@@H](c3ccccc3Cl)SC[C@H]2C(=O)O)cc1 +489177,Cc1ccc2c(c1)N(C)C(=O)c1cc(NS(=O)(=O)Cc3ccccc3Cl)ccc1O2,441.06813,[M-H]-,20.0,val,Cc1ccc2c(c1)N(C)C(=O)c1cc(NS(=O)(=O)Cc3ccccc3Cl)ccc1O2 +489178,Cc1ccc2c(c1)N(C)C(=O)c1cc(NS(=O)(=O)Cc3ccccc3Cl)ccc1O2,441.06813,[M-H]-,20.0,val,Cc1ccc2c(c1)N(C)C(=O)c1cc(NS(=O)(=O)Cc3ccccc3Cl)ccc1O2 +489179,Cc1ccc2c(c1)N(C)C(=O)c1cc(NS(=O)(=O)Cc3ccccc3Cl)ccc1O2,441.06813,[M-H]-,45.0,val,Cc1ccc2c(c1)N(C)C(=O)c1cc(NS(=O)(=O)Cc3ccccc3Cl)ccc1O2 +489180,Cc1ccc2c(c1)N(C)C(=O)c1cc(NS(=O)(=O)Cc3ccccc3Cl)ccc1O2,441.06813,[M-H]-,60.0,val,Cc1ccc2c(c1)N(C)C(=O)c1cc(NS(=O)(=O)Cc3ccccc3Cl)ccc1O2 +489181,Cc1ccc2c(c1)N(C)C(=O)c1cc(NS(=O)(=O)Cc3ccccc3Cl)ccc1O2,441.06813,[M-H]-,20.0,val,Cc1ccc2c(c1)N(C)C(=O)c1cc(NS(=O)(=O)Cc3ccccc3Cl)ccc1O2 +489182,Cc1ccc2c(c1)N(C)C(=O)c1cc(NS(=O)(=O)Cc3ccccc3Cl)ccc1O2,441.06813,[M-H]-,45.0,val,Cc1ccc2c(c1)N(C)C(=O)c1cc(NS(=O)(=O)Cc3ccccc3Cl)ccc1O2 +489183,Cc1ccc2c(c1)N(C)C(=O)c1cc(NS(=O)(=O)Cc3ccccc3Cl)ccc1O2,441.06813,[M-H]-,60.0,val,Cc1ccc2c(c1)N(C)C(=O)c1cc(NS(=O)(=O)Cc3ccccc3Cl)ccc1O2 +489184,Cc1ccc2c(c1)N(C)C(=O)c1cc(NS(=O)(=O)Cc3ccccc3Cl)ccc1O2,441.06813,[M-H]-,20.0,val,Cc1ccc2c(c1)N(C)C(=O)c1cc(NS(=O)(=O)Cc3ccccc3Cl)ccc1O2 +489185,Cc1ccc2c(c1)N(C)C(=O)c1cc(NS(=O)(=O)Cc3ccccc3Cl)ccc1O2,443.08268,[M+H]+,20.0,val,Cc1ccc2c(c1)N(C)C(=O)c1cc(NS(=O)(=O)Cc3ccccc3Cl)ccc1O2 +489186,Cc1ccc2c(c1)N(C)C(=O)c1cc(NS(=O)(=O)Cc3ccccc3Cl)ccc1O2,443.08268,[M+H]+,20.0,val,Cc1ccc2c(c1)N(C)C(=O)c1cc(NS(=O)(=O)Cc3ccccc3Cl)ccc1O2 +489187,Cc1ccc2c(c1)N(C)C(=O)c1cc(NS(=O)(=O)Cc3ccccc3Cl)ccc1O2,443.08268,[M+H]+,60.0,val,Cc1ccc2c(c1)N(C)C(=O)c1cc(NS(=O)(=O)Cc3ccccc3Cl)ccc1O2 +489188,Cc1ccc2c(c1)N(C)C(=O)c1cc(NS(=O)(=O)Cc3ccccc3Cl)ccc1O2,443.08268,[M+H]+,30.0,val,Cc1ccc2c(c1)N(C)C(=O)c1cc(NS(=O)(=O)Cc3ccccc3Cl)ccc1O2 +489189,Cc1ccc2c(c1)N(C)C(=O)c1cc(NS(=O)(=O)Cc3ccccc3Cl)ccc1O2,443.08268,[M+H]+,20.0,val,Cc1ccc2c(c1)N(C)C(=O)c1cc(NS(=O)(=O)Cc3ccccc3Cl)ccc1O2 +489190,Cc1ccc2c(c1)N(C)C(=O)c1cc(NS(=O)(=O)Cc3ccccc3Cl)ccc1O2,443.08268,[M+H]+,60.0,val,Cc1ccc2c(c1)N(C)C(=O)c1cc(NS(=O)(=O)Cc3ccccc3Cl)ccc1O2 +489191,Cc1ccc2c(c1)N(C)C(=O)c1cc(NS(=O)(=O)Cc3ccccc3Cl)ccc1O2,443.08268,[M+H]+,30.0,val,Cc1ccc2c(c1)N(C)C(=O)c1cc(NS(=O)(=O)Cc3ccccc3Cl)ccc1O2 +489192,Cc1ccc2c(c1)N(C)C(=O)c1cc(NS(=O)(=O)Cc3ccccc3Cl)ccc1O2,443.08268,[M+H]+,20.0,val,Cc1ccc2c(c1)N(C)C(=O)c1cc(NS(=O)(=O)Cc3ccccc3Cl)ccc1O2 +489193,CN(C(=O)COc1ccc(F)cc1)C(c1cccs1)c1c[nH]c2ccccc12,439.11333,[M+FA]-,20.0,val,CN(C(=O)COc1ccc(F)cc1)C(c1cccs1)c1c[nH]c2ccccc12 +489194,CN(C(=O)COc1ccc(F)cc1)C(c1cccs1)c1c[nH]c2ccccc12,439.11333,[M+FA]-,20.0,val,CN(C(=O)COc1ccc(F)cc1)C(c1cccs1)c1c[nH]c2ccccc12 +489195,CN(C(=O)COc1ccc(F)cc1)C(c1cccs1)c1c[nH]c2ccccc12,439.11333,[M+FA]-,60.0,val,CN(C(=O)COc1ccc(F)cc1)C(c1cccs1)c1c[nH]c2ccccc12 +489196,CN(C(=O)COc1ccc(F)cc1)C(c1cccs1)c1c[nH]c2ccccc12,439.11333,[M+FA]-,30.0,val,CN(C(=O)COc1ccc(F)cc1)C(c1cccs1)c1c[nH]c2ccccc12 +489197,CN(C(=O)COc1ccc(F)cc1)C(c1cccs1)c1c[nH]c2ccccc12,439.11333,[M+FA]-,20.0,val,CN(C(=O)COc1ccc(F)cc1)C(c1cccs1)c1c[nH]c2ccccc12 +489198,O=C1OC2(CCC(C(=O)Nc3nn(-c4ccccc4F)cc3)CC2)c2c1ccnc2,405.13684,[M-H]-,20.0,val,O=C1OC2(CCC(C(=O)Nc3ccn(-c4ccccc4F)n3)CC2)c2cnccc21 +489199,O=C1OC2(CCC(C(=O)Nc3nn(-c4ccccc4F)cc3)CC2)c2c1ccnc2,405.13684,[M-H]-,20.0,val,O=C1OC2(CCC(C(=O)Nc3ccn(-c4ccccc4F)n3)CC2)c2cnccc21 +489200,O=C1OC2(CCC(C(=O)Nc3nn(-c4ccccc4F)cc3)CC2)c2c1ccnc2,405.13684,[M-H]-,30.0,val,O=C1OC2(CCC(C(=O)Nc3ccn(-c4ccccc4F)n3)CC2)c2cnccc21 +489201,O=C1OC2(CCC(C(=O)Nc3nn(-c4ccccc4F)cc3)CC2)c2c1ccnc2,405.13684,[M-H]-,60.0,val,O=C1OC2(CCC(C(=O)Nc3ccn(-c4ccccc4F)n3)CC2)c2cnccc21 +489202,O=C1OC2(CCC(C(=O)Nc3nn(-c4ccccc4F)cc3)CC2)c2c1ccnc2,405.13684,[M-H]-,20.0,val,O=C1OC2(CCC(C(=O)Nc3ccn(-c4ccccc4F)n3)CC2)c2cnccc21 +489203,O=C1OC2(CCC(C(=O)Nc3nn(-c4ccccc4F)cc3)CC2)c2c1ccnc2,407.15139,[M+H]+,20.0,val,O=C1OC2(CCC(C(=O)Nc3ccn(-c4ccccc4F)n3)CC2)c2cnccc21 +489204,O=C1OC2(CCC(C(=O)Nc3nn(-c4ccccc4F)cc3)CC2)c2c1ccnc2,407.15139,[M+H]+,20.0,val,O=C1OC2(CCC(C(=O)Nc3ccn(-c4ccccc4F)n3)CC2)c2cnccc21 +489205,O=C1OC2(CCC(C(=O)Nc3nn(-c4ccccc4F)cc3)CC2)c2c1ccnc2,407.15139,[M+H]+,60.0,val,O=C1OC2(CCC(C(=O)Nc3ccn(-c4ccccc4F)n3)CC2)c2cnccc21 +489206,O=C1OC2(CCC(C(=O)Nc3nn(-c4ccccc4F)cc3)CC2)c2c1ccnc2,407.15139,[M+H]+,20.0,val,O=C1OC2(CCC(C(=O)Nc3ccn(-c4ccccc4F)n3)CC2)c2cnccc21 +489207,O=C1OC2(CCC(C(=O)Nc3nn(-c4ccccc4F)cc3)CC2)c2c1ccnc2,407.15139,[M+H]+,45.0,val,O=C1OC2(CCC(C(=O)Nc3ccn(-c4ccccc4F)n3)CC2)c2cnccc21 +489208,O=C1OC2(CCC(C(=O)Nc3nn(-c4ccccc4F)cc3)CC2)c2c1ccnc2,407.15139,[M+H]+,60.0,val,O=C1OC2(CCC(C(=O)Nc3ccn(-c4ccccc4F)n3)CC2)c2cnccc21 +489209,O=C1OC2(CCC(C(=O)Nc3nn(-c4ccccc4F)cc3)CC2)c2c1ccnc2,407.15139,[M+H]+,20.0,val,O=C1OC2(CCC(C(=O)Nc3ccn(-c4ccccc4F)n3)CC2)c2cnccc21 +489210,O=C1OC2(CCC(C(=O)Nc3nn(-c4ccccc4F)cc3)CC2)c2c1ccnc2,407.15139,[M+H]+,45.0,val,O=C1OC2(CCC(C(=O)Nc3ccn(-c4ccccc4F)n3)CC2)c2cnccc21 +489211,Cc1c(-n2ncc(C(=O)c3cccc(C#N)c3)c2N)cc(C(=O)NC2CC2)cc1,384.1466,[M-H]-,20.0,val,Cc1ccc(C(=O)NC2CC2)cc1-n1ncc(C(=O)c2cccc(C#N)c2)c1N +489212,Cc1c(-n2ncc(C(=O)c3cccc(C#N)c3)c2N)cc(C(=O)NC2CC2)cc1,384.1466,[M-H]-,20.0,val,Cc1ccc(C(=O)NC2CC2)cc1-n1ncc(C(=O)c2cccc(C#N)c2)c1N +489213,Cc1c(-n2ncc(C(=O)c3cccc(C#N)c3)c2N)cc(C(=O)NC2CC2)cc1,384.1466,[M-H]-,60.0,val,Cc1ccc(C(=O)NC2CC2)cc1-n1ncc(C(=O)c2cccc(C#N)c2)c1N +489214,Cc1c(-n2ncc(C(=O)c3cccc(C#N)c3)c2N)cc(C(=O)NC2CC2)cc1,384.1466,[M-H]-,30.0,val,Cc1ccc(C(=O)NC2CC2)cc1-n1ncc(C(=O)c2cccc(C#N)c2)c1N +489215,Cc1c(-n2ncc(C(=O)c3cccc(C#N)c3)c2N)cc(C(=O)NC2CC2)cc1,384.1466,[M-H]-,20.0,val,Cc1ccc(C(=O)NC2CC2)cc1-n1ncc(C(=O)c2cccc(C#N)c2)c1N +489216,Cc1c(-n2ncc(C(=O)c3cccc(C#N)c3)c2N)cc(C(=O)NC2CC2)cc1,384.1466,[M-H]-,60.0,val,Cc1ccc(C(=O)NC2CC2)cc1-n1ncc(C(=O)c2cccc(C#N)c2)c1N +489217,Cc1c(-n2ncc(C(=O)c3cccc(C#N)c3)c2N)cc(C(=O)NC2CC2)cc1,384.1466,[M-H]-,30.0,val,Cc1ccc(C(=O)NC2CC2)cc1-n1ncc(C(=O)c2cccc(C#N)c2)c1N +489218,Cc1c(-n2ncc(C(=O)c3cccc(C#N)c3)c2N)cc(C(=O)NC2CC2)cc1,384.1466,[M-H]-,20.0,val,Cc1ccc(C(=O)NC2CC2)cc1-n1ncc(C(=O)c2cccc(C#N)c2)c1N +489219,Cc1c(-n2ncc(C(=O)c3cccc(C#N)c3)c2N)cc(C(=O)NC2CC2)cc1,420.12328,[M+Cl]-,20.0,val,Cc1ccc(C(=O)NC2CC2)cc1-n1ncc(C(=O)c2cccc(C#N)c2)c1N +489220,Cc1c(-n2ncc(C(=O)c3cccc(C#N)c3)c2N)cc(C(=O)NC2CC2)cc1,420.12328,[M+Cl]-,20.0,val,Cc1ccc(C(=O)NC2CC2)cc1-n1ncc(C(=O)c2cccc(C#N)c2)c1N +489221,Cc1c(-n2ncc(C(=O)c3cccc(C#N)c3)c2N)cc(C(=O)NC2CC2)cc1,420.12328,[M+Cl]-,60.0,val,Cc1ccc(C(=O)NC2CC2)cc1-n1ncc(C(=O)c2cccc(C#N)c2)c1N +489222,Cc1c(-n2ncc(C(=O)c3cccc(C#N)c3)c2N)cc(C(=O)NC2CC2)cc1,420.12328,[M+Cl]-,15.0,val,Cc1ccc(C(=O)NC2CC2)cc1-n1ncc(C(=O)c2cccc(C#N)c2)c1N +489223,Cc1c(-n2ncc(C(=O)c3cccc(C#N)c3)c2N)cc(C(=O)NC2CC2)cc1,420.12328,[M+Cl]-,20.0,val,Cc1ccc(C(=O)NC2CC2)cc1-n1ncc(C(=O)c2cccc(C#N)c2)c1N +489224,Cc1c(-n2ncc(C(=O)c3cccc(C#N)c3)c2N)cc(C(=O)NC2CC2)cc1,430.15208,[M+FA]-,20.0,val,Cc1ccc(C(=O)NC2CC2)cc1-n1ncc(C(=O)c2cccc(C#N)c2)c1N +489225,Cc1c(-n2ncc(C(=O)c3cccc(C#N)c3)c2N)cc(C(=O)NC2CC2)cc1,430.15208,[M+FA]-,20.0,val,Cc1ccc(C(=O)NC2CC2)cc1-n1ncc(C(=O)c2cccc(C#N)c2)c1N +489226,Cc1c(-n2ncc(C(=O)c3cccc(C#N)c3)c2N)cc(C(=O)NC2CC2)cc1,430.15208,[M+FA]-,60.0,val,Cc1ccc(C(=O)NC2CC2)cc1-n1ncc(C(=O)c2cccc(C#N)c2)c1N +489227,Cc1c(-n2ncc(C(=O)c3cccc(C#N)c3)c2N)cc(C(=O)NC2CC2)cc1,430.15208,[M+FA]-,15.0,val,Cc1ccc(C(=O)NC2CC2)cc1-n1ncc(C(=O)c2cccc(C#N)c2)c1N +489228,Cc1c(-n2ncc(C(=O)c3cccc(C#N)c3)c2N)cc(C(=O)NC2CC2)cc1,430.15208,[M+FA]-,20.0,val,Cc1ccc(C(=O)NC2CC2)cc1-n1ncc(C(=O)c2cccc(C#N)c2)c1N +489229,Cc1c(-n2ncc(C(=O)c3cccc(C#N)c3)c2N)cc(C(=O)NC2CC2)cc1,386.16115,[M+H]+,20.0,val,Cc1ccc(C(=O)NC2CC2)cc1-n1ncc(C(=O)c2cccc(C#N)c2)c1N +489230,Cc1c(-n2ncc(C(=O)c3cccc(C#N)c3)c2N)cc(C(=O)NC2CC2)cc1,386.16115,[M+H]+,20.0,val,Cc1ccc(C(=O)NC2CC2)cc1-n1ncc(C(=O)c2cccc(C#N)c2)c1N +489231,Cc1c(-n2ncc(C(=O)c3cccc(C#N)c3)c2N)cc(C(=O)NC2CC2)cc1,386.16115,[M+H]+,60.0,val,Cc1ccc(C(=O)NC2CC2)cc1-n1ncc(C(=O)c2cccc(C#N)c2)c1N +489232,Cc1c(-n2ncc(C(=O)c3cccc(C#N)c3)c2N)cc(C(=O)NC2CC2)cc1,386.16115,[M+H]+,30.0,val,Cc1ccc(C(=O)NC2CC2)cc1-n1ncc(C(=O)c2cccc(C#N)c2)c1N +489233,Cc1c(-n2ncc(C(=O)c3cccc(C#N)c3)c2N)cc(C(=O)NC2CC2)cc1,386.16115,[M+H]+,20.0,val,Cc1ccc(C(=O)NC2CC2)cc1-n1ncc(C(=O)c2cccc(C#N)c2)c1N +489234,c1ccc(-c2nn3c(Nc4cc5c(cc4)OCO5)c4CCCCc4nc3n2)cc1,384.1466,[M-H]-,20.0,val,c1ccc(-c2nc3nc4c(c(Nc5ccc6c(c5)OCO6)n3n2)CCCC4)cc1 +489235,c1ccc(-c2nn3c(Nc4cc5c(cc4)OCO5)c4CCCCc4nc3n2)cc1,384.1466,[M-H]-,20.0,val,c1ccc(-c2nc3nc4c(c(Nc5ccc6c(c5)OCO6)n3n2)CCCC4)cc1 +489236,c1ccc(-c2nn3c(Nc4cc5c(cc4)OCO5)c4CCCCc4nc3n2)cc1,384.1466,[M-H]-,60.0,val,c1ccc(-c2nc3nc4c(c(Nc5ccc6c(c5)OCO6)n3n2)CCCC4)cc1 +489237,c1ccc(-c2nn3c(Nc4cc5c(cc4)OCO5)c4CCCCc4nc3n2)cc1,384.1466,[M-H]-,20.0,val,c1ccc(-c2nc3nc4c(c(Nc5ccc6c(c5)OCO6)n3n2)CCCC4)cc1 +489238,c1ccc(-c2nn3c(Nc4cc5c(cc4)OCO5)c4CCCCc4nc3n2)cc1,384.1466,[M-H]-,45.0,val,c1ccc(-c2nc3nc4c(c(Nc5ccc6c(c5)OCO6)n3n2)CCCC4)cc1 +489239,c1ccc(-c2nn3c(Nc4cc5c(cc4)OCO5)c4CCCCc4nc3n2)cc1,386.16115,[M+H]+,20.0,val,c1ccc(-c2nc3nc4c(c(Nc5ccc6c(c5)OCO6)n3n2)CCCC4)cc1 +489240,c1ccc(-c2nn3c(Nc4cc5c(cc4)OCO5)c4CCCCc4nc3n2)cc1,386.16115,[M+H]+,20.0,val,c1ccc(-c2nc3nc4c(c(Nc5ccc6c(c5)OCO6)n3n2)CCCC4)cc1 +489241,c1ccc(-c2nn3c(Nc4cc5c(cc4)OCO5)c4CCCCc4nc3n2)cc1,386.16115,[M+H]+,60.0,val,c1ccc(-c2nc3nc4c(c(Nc5ccc6c(c5)OCO6)n3n2)CCCC4)cc1 +489242,c1ccc(-c2nn3c(Nc4cc5c(cc4)OCO5)c4CCCCc4nc3n2)cc1,386.16115,[M+H]+,20.0,val,c1ccc(-c2nc3nc4c(c(Nc5ccc6c(c5)OCO6)n3n2)CCCC4)cc1 +489243,c1ccc(-c2nn3c(Nc4cc5c(cc4)OCO5)c4CCCCc4nc3n2)cc1,386.16115,[M+H]+,60.0,val,c1ccc(-c2nc3nc4c(c(Nc5ccc6c(c5)OCO6)n3n2)CCCC4)cc1 +489244,c1ccc(-c2nn3c(Nc4cc5c(cc4)OCO5)c4CCCCc4nc3n2)cc1,386.16115,[M+H]+,20.0,val,c1ccc(-c2nc3nc4c(c(Nc5ccc6c(c5)OCO6)n3n2)CCCC4)cc1 +489245,O=C(NCCn1nc(-c2ccccc2)ccc1=O)c1cc(-c2ccccc2)n[nH]1,384.1466,[M-H]-,20.0,val,O=C(NCCn1nc(-c2ccccc2)ccc1=O)c1cc(-c2ccccc2)n[nH]1 +489246,O=C(NCCn1nc(-c2ccccc2)ccc1=O)c1cc(-c2ccccc2)n[nH]1,384.1466,[M-H]-,20.0,val,O=C(NCCn1nc(-c2ccccc2)ccc1=O)c1cc(-c2ccccc2)n[nH]1 +489247,O=C(NCCn1nc(-c2ccccc2)ccc1=O)c1cc(-c2ccccc2)n[nH]1,384.1466,[M-H]-,60.0,val,O=C(NCCn1nc(-c2ccccc2)ccc1=O)c1cc(-c2ccccc2)n[nH]1 +489248,O=C(NCCn1nc(-c2ccccc2)ccc1=O)c1cc(-c2ccccc2)n[nH]1,384.1466,[M-H]-,30.0,val,O=C(NCCn1nc(-c2ccccc2)ccc1=O)c1cc(-c2ccccc2)n[nH]1 +489249,O=C(NCCn1nc(-c2ccccc2)ccc1=O)c1cc(-c2ccccc2)n[nH]1,384.1466,[M-H]-,20.0,val,O=C(NCCn1nc(-c2ccccc2)ccc1=O)c1cc(-c2ccccc2)n[nH]1 +489250,O=C(NCCn1nc(-c2ccccc2)ccc1=O)c1cc(-c2ccccc2)n[nH]1,384.1466,[M-H]-,30.0,val,O=C(NCCn1nc(-c2ccccc2)ccc1=O)c1cc(-c2ccccc2)n[nH]1 +489251,O=C(NCCn1nc(-c2ccccc2)ccc1=O)c1cc(-c2ccccc2)n[nH]1,384.1466,[M-H]-,20.0,val,O=C(NCCn1nc(-c2ccccc2)ccc1=O)c1cc(-c2ccccc2)n[nH]1 +489252,O=C(NCCn1nc(-c2ccccc2)ccc1=O)c1cc(-c2ccccc2)n[nH]1,384.1466,[M-H]-,60.0,val,O=C(NCCn1nc(-c2ccccc2)ccc1=O)c1cc(-c2ccccc2)n[nH]1 +489253,O=C(NCCn1nc(-c2ccccc2)ccc1=O)c1cc(-c2ccccc2)n[nH]1,420.12328,[M+Cl]-,20.0,val,O=C(NCCn1nc(-c2ccccc2)ccc1=O)c1cc(-c2ccccc2)n[nH]1 +489254,O=C(NCCn1nc(-c2ccccc2)ccc1=O)c1cc(-c2ccccc2)n[nH]1,420.12328,[M+Cl]-,20.0,val,O=C(NCCn1nc(-c2ccccc2)ccc1=O)c1cc(-c2ccccc2)n[nH]1 +489255,O=C(NCCn1nc(-c2ccccc2)ccc1=O)c1cc(-c2ccccc2)n[nH]1,420.12328,[M+Cl]-,60.0,val,O=C(NCCn1nc(-c2ccccc2)ccc1=O)c1cc(-c2ccccc2)n[nH]1 +489256,O=C(NCCn1nc(-c2ccccc2)ccc1=O)c1cc(-c2ccccc2)n[nH]1,420.12328,[M+Cl]-,20.0,val,O=C(NCCn1nc(-c2ccccc2)ccc1=O)c1cc(-c2ccccc2)n[nH]1 +489257,O=C(NCCn1nc(-c2ccccc2)ccc1=O)c1cc(-c2ccccc2)n[nH]1,430.15208,[M+FA]-,20.0,val,O=C(NCCn1nc(-c2ccccc2)ccc1=O)c1cc(-c2ccccc2)n[nH]1 +489258,O=C(NCCn1nc(-c2ccccc2)ccc1=O)c1cc(-c2ccccc2)n[nH]1,430.15208,[M+FA]-,20.0,val,O=C(NCCn1nc(-c2ccccc2)ccc1=O)c1cc(-c2ccccc2)n[nH]1 +489259,O=C(NCCn1nc(-c2ccccc2)ccc1=O)c1cc(-c2ccccc2)n[nH]1,430.15208,[M+FA]-,60.0,val,O=C(NCCn1nc(-c2ccccc2)ccc1=O)c1cc(-c2ccccc2)n[nH]1 +489260,O=C(NCCn1nc(-c2ccccc2)ccc1=O)c1cc(-c2ccccc2)n[nH]1,430.15208,[M+FA]-,15.0,val,O=C(NCCn1nc(-c2ccccc2)ccc1=O)c1cc(-c2ccccc2)n[nH]1 +489261,O=C(NCCn1nc(-c2ccccc2)ccc1=O)c1cc(-c2ccccc2)n[nH]1,430.15208,[M+FA]-,20.0,val,O=C(NCCn1nc(-c2ccccc2)ccc1=O)c1cc(-c2ccccc2)n[nH]1 +489262,O=C(NCCn1nc(-c2ccccc2)ccc1=O)c1cc(-c2ccccc2)n[nH]1,386.16115,[M+H]+,20.0,val,O=C(NCCn1nc(-c2ccccc2)ccc1=O)c1cc(-c2ccccc2)n[nH]1 +489263,O=C(NCCn1nc(-c2ccccc2)ccc1=O)c1cc(-c2ccccc2)n[nH]1,386.16115,[M+H]+,20.0,val,O=C(NCCn1nc(-c2ccccc2)ccc1=O)c1cc(-c2ccccc2)n[nH]1 +489264,O=C(NCCn1nc(-c2ccccc2)ccc1=O)c1cc(-c2ccccc2)n[nH]1,386.16115,[M+H]+,60.0,val,O=C(NCCn1nc(-c2ccccc2)ccc1=O)c1cc(-c2ccccc2)n[nH]1 +489265,O=C(NCCn1nc(-c2ccccc2)ccc1=O)c1cc(-c2ccccc2)n[nH]1,386.16115,[M+H]+,30.0,val,O=C(NCCn1nc(-c2ccccc2)ccc1=O)c1cc(-c2ccccc2)n[nH]1 +489266,O=C(NCCn1nc(-c2ccccc2)ccc1=O)c1cc(-c2ccccc2)n[nH]1,386.16115,[M+H]+,20.0,val,O=C(NCCn1nc(-c2ccccc2)ccc1=O)c1cc(-c2ccccc2)n[nH]1 +489267,O=C(NCCn1nc(-c2ccccc2)ccc1=O)c1cc(-c2ccccc2)n[nH]1,386.16115,[M+H]+,30.0,val,O=C(NCCn1nc(-c2ccccc2)ccc1=O)c1cc(-c2ccccc2)n[nH]1 +489268,O=C(NCCn1nc(-c2ccccc2)ccc1=O)c1cc(-c2ccccc2)n[nH]1,386.16115,[M+H]+,60.0,val,O=C(NCCn1nc(-c2ccccc2)ccc1=O)c1cc(-c2ccccc2)n[nH]1 +489269,O=C(NCCn1nc(-c2ccccc2)ccc1=O)c1cc(-c2ccccc2)n[nH]1,386.16115,[M+H]+,20.0,val,O=C(NCCn1nc(-c2ccccc2)ccc1=O)c1cc(-c2ccccc2)n[nH]1 +489270,COC(=O)C1=C(N)OC2=C(C(=O)CCC2)C1c1ccc(COc2ccccc2Br)o1,474.05467,[M+H]+,20.0,val,COC(=O)C1=C(N)OC2=C(C(=O)CCC2)C1c1ccc(COc2ccccc2Br)o1 +489271,COC(=O)C1=C(N)OC2=C(C(=O)CCC2)C1c1ccc(COc2ccccc2Br)o1,474.05467,[M+H]+,20.0,val,COC(=O)C1=C(N)OC2=C(C(=O)CCC2)C1c1ccc(COc2ccccc2Br)o1 +489272,COC(=O)C1=C(N)OC2=C(C(=O)CCC2)C1c1ccc(COc2ccccc2Br)o1,474.05467,[M+H]+,60.0,val,COC(=O)C1=C(N)OC2=C(C(=O)CCC2)C1c1ccc(COc2ccccc2Br)o1 +489273,COC(=O)C1=C(N)OC2=C(C(=O)CCC2)C1c1ccc(COc2ccccc2Br)o1,474.05467,[M+H]+,30.0,val,COC(=O)C1=C(N)OC2=C(C(=O)CCC2)C1c1ccc(COc2ccccc2Br)o1 +489274,COC(=O)C1=C(N)OC2=C(C(=O)CCC2)C1c1ccc(COc2ccccc2Br)o1,474.05467,[M+H]+,20.0,val,COC(=O)C1=C(N)OC2=C(C(=O)CCC2)C1c1ccc(COc2ccccc2Br)o1 +489275,Clc1c(Cl)cc(Nc2c3[nH]c(C4CCCCC4)nc3c3ccccc3n2)cc1,409.09923,[M-H]-,20.0,val,Clc1ccc(Nc2nc3ccccc3c3nc(C4CCCCC4)[nH]c23)cc1Cl +489276,Clc1c(Cl)cc(Nc2c3[nH]c(C4CCCCC4)nc3c3ccccc3n2)cc1,409.09923,[M-H]-,20.0,val,Clc1ccc(Nc2nc3ccccc3c3nc(C4CCCCC4)[nH]c23)cc1Cl +489277,Clc1c(Cl)cc(Nc2c3[nH]c(C4CCCCC4)nc3c3ccccc3n2)cc1,409.09923,[M-H]-,60.0,val,Clc1ccc(Nc2nc3ccccc3c3nc(C4CCCCC4)[nH]c23)cc1Cl +489278,Clc1c(Cl)cc(Nc2c3[nH]c(C4CCCCC4)nc3c3ccccc3n2)cc1,409.09923,[M-H]-,20.0,val,Clc1ccc(Nc2nc3ccccc3c3nc(C4CCCCC4)[nH]c23)cc1Cl +489279,Clc1c(Cl)cc(Nc2c3[nH]c(C4CCCCC4)nc3c3ccccc3n2)cc1,409.09923,[M-H]-,20.0,val,Clc1ccc(Nc2nc3ccccc3c3nc(C4CCCCC4)[nH]c23)cc1Cl +489280,Clc1c(Cl)cc(Nc2c3[nH]c(C4CCCCC4)nc3c3ccccc3n2)cc1,445.0759,[M+Cl]-,20.0,val,Clc1ccc(Nc2nc3ccccc3c3nc(C4CCCCC4)[nH]c23)cc1Cl +489281,Clc1c(Cl)cc(Nc2c3[nH]c(C4CCCCC4)nc3c3ccccc3n2)cc1,445.0759,[M+Cl]-,20.0,val,Clc1ccc(Nc2nc3ccccc3c3nc(C4CCCCC4)[nH]c23)cc1Cl +489282,Clc1c(Cl)cc(Nc2c3[nH]c(C4CCCCC4)nc3c3ccccc3n2)cc1,445.0759,[M+Cl]-,20.0,val,Clc1ccc(Nc2nc3ccccc3c3nc(C4CCCCC4)[nH]c23)cc1Cl +489283,Clc1c(Cl)cc(Nc2c3[nH]c(C4CCCCC4)nc3c3ccccc3n2)cc1,445.0759,[M+Cl]-,20.0,val,Clc1ccc(Nc2nc3ccccc3c3nc(C4CCCCC4)[nH]c23)cc1Cl +489284,Clc1c(Cl)cc(Nc2c3[nH]c(C4CCCCC4)nc3c3ccccc3n2)cc1,411.11378,[M+H]+,20.0,val,Clc1ccc(Nc2nc3ccccc3c3nc(C4CCCCC4)[nH]c23)cc1Cl +489285,Clc1c(Cl)cc(Nc2c3[nH]c(C4CCCCC4)nc3c3ccccc3n2)cc1,411.11378,[M+H]+,20.0,val,Clc1ccc(Nc2nc3ccccc3c3nc(C4CCCCC4)[nH]c23)cc1Cl +489286,Clc1c(Cl)cc(Nc2c3[nH]c(C4CCCCC4)nc3c3ccccc3n2)cc1,411.11378,[M+H]+,60.0,val,Clc1ccc(Nc2nc3ccccc3c3nc(C4CCCCC4)[nH]c23)cc1Cl +489287,Clc1c(Cl)cc(Nc2c3[nH]c(C4CCCCC4)nc3c3ccccc3n2)cc1,411.11378,[M+H]+,20.0,val,Clc1ccc(Nc2nc3ccccc3c3nc(C4CCCCC4)[nH]c23)cc1Cl +489288,Clc1c(Cl)cc(Nc2c3[nH]c(C4CCCCC4)nc3c3ccccc3n2)cc1,411.11378,[M+H]+,75.0,val,Clc1ccc(Nc2nc3ccccc3c3nc(C4CCCCC4)[nH]c23)cc1Cl +489289,Cc1c([N+](=O)[O-])c(C(=O)N2CCN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)CC2)no1,473.07888,[M-H]-,20.0,val,Cc1onc(C(=O)N2CCN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)CC2)c1[N+](=O)[O-] +489290,Cc1c([N+](=O)[O-])c(C(=O)N2CCN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)CC2)no1,473.07888,[M-H]-,60.0,val,Cc1onc(C(=O)N2CCN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)CC2)c1[N+](=O)[O-] +489291,Cc1c([N+](=O)[O-])c(C(=O)N2CCN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)CC2)no1,473.07888,[M-H]-,30.0,val,Cc1onc(C(=O)N2CCN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)CC2)c1[N+](=O)[O-] +489292,Cc1c([N+](=O)[O-])c(C(=O)N2CCN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)CC2)no1,473.07888,[M-H]-,20.0,val,Cc1onc(C(=O)N2CCN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)CC2)c1[N+](=O)[O-] +489293,Cn1c(=O)n(CCCO)c(=O)c2c1nc(Oc1cc(Cl)ccc1)n2Cc1ccc(Cl)cc1,475.09344,[M+H]+,20.0,val,Cn1c(=O)n(CCCO)c(=O)c2c1nc(Oc1cccc(Cl)c1)n2Cc1ccc(Cl)cc1 +489294,Cn1c(=O)n(CCCO)c(=O)c2c1nc(Oc1cc(Cl)ccc1)n2Cc1ccc(Cl)cc1,475.09344,[M+H]+,20.0,val,Cn1c(=O)n(CCCO)c(=O)c2c1nc(Oc1cccc(Cl)c1)n2Cc1ccc(Cl)cc1 +489295,Cn1c(=O)n(CCCO)c(=O)c2c1nc(Oc1cc(Cl)ccc1)n2Cc1ccc(Cl)cc1,475.09344,[M+H]+,60.0,val,Cn1c(=O)n(CCCO)c(=O)c2c1nc(Oc1cccc(Cl)c1)n2Cc1ccc(Cl)cc1 +489296,Cn1c(=O)n(CCCO)c(=O)c2c1nc(Oc1cc(Cl)ccc1)n2Cc1ccc(Cl)cc1,475.09344,[M+H]+,30.0,val,Cn1c(=O)n(CCCO)c(=O)c2c1nc(Oc1cccc(Cl)c1)n2Cc1ccc(Cl)cc1 +489297,Cn1c(=O)n(CCCO)c(=O)c2c1nc(Oc1cc(Cl)ccc1)n2Cc1ccc(Cl)cc1,475.09344,[M+H]+,20.0,val,Cn1c(=O)n(CCCO)c(=O)c2c1nc(Oc1cccc(Cl)c1)n2Cc1ccc(Cl)cc1 +489298,Cc1c([N+](=O)[O-])c(C(=O)N2CCN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)CC2)no1,475.09344,[M+H]+,20.0,val,Cc1onc(C(=O)N2CCN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)CC2)c1[N+](=O)[O-] +489299,Cc1c([N+](=O)[O-])c(C(=O)N2CCN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)CC2)no1,475.09344,[M+H]+,20.0,val,Cc1onc(C(=O)N2CCN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)CC2)c1[N+](=O)[O-] +489300,Cc1c([N+](=O)[O-])c(C(=O)N2CCN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)CC2)no1,475.09344,[M+H]+,60.0,val,Cc1onc(C(=O)N2CCN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)CC2)c1[N+](=O)[O-] +489301,Cc1c([N+](=O)[O-])c(C(=O)N2CCN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)CC2)no1,475.09344,[M+H]+,15.0,val,Cc1onc(C(=O)N2CCN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)CC2)c1[N+](=O)[O-] +489302,Cc1c([N+](=O)[O-])c(C(=O)N2CCN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)CC2)no1,475.09344,[M+H]+,20.0,val,Cc1onc(C(=O)N2CCN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)CC2)c1[N+](=O)[O-] +489303,Cc1c([N+](=O)[O-])c(C(=O)N2CCN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)CC2)no1,475.09344,[M+H]+,60.0,val,Cc1onc(C(=O)N2CCN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)CC2)c1[N+](=O)[O-] +489304,Cc1c([N+](=O)[O-])c(C(=O)N2CCN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)CC2)no1,475.09344,[M+H]+,15.0,val,Cc1onc(C(=O)N2CCN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)CC2)c1[N+](=O)[O-] +489305,Cc1c([N+](=O)[O-])c(C(=O)N2CCN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)CC2)no1,475.09344,[M+H]+,20.0,val,Cc1onc(C(=O)N2CCN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)CC2)c1[N+](=O)[O-] +489306,Cc1ccnn1-c1ccc(C(=O)N2CCN(S(=O)(=O)c3cc(C(F)(F)F)c(Cl)cc3)CC2)cc1,557.08788,[M+FA]-,20.0,val,Cc1ccnn1-c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)cc1 +489307,Cc1ccnn1-c1ccc(C(=O)N2CCN(S(=O)(=O)c3cc(C(F)(F)F)c(Cl)cc3)CC2)cc1,557.08788,[M+FA]-,20.0,val,Cc1ccnn1-c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)cc1 +489308,Cc1ccnn1-c1ccc(C(=O)N2CCN(S(=O)(=O)c3cc(C(F)(F)F)c(Cl)cc3)CC2)cc1,557.08788,[M+FA]-,60.0,val,Cc1ccnn1-c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)cc1 +489309,Cc1ccnn1-c1ccc(C(=O)N2CCN(S(=O)(=O)c3cc(C(F)(F)F)c(Cl)cc3)CC2)cc1,557.08788,[M+FA]-,15.0,val,Cc1ccnn1-c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)cc1 +489310,Cc1ccnn1-c1ccc(C(=O)N2CCN(S(=O)(=O)c3cc(C(F)(F)F)c(Cl)cc3)CC2)cc1,557.08788,[M+FA]-,20.0,val,Cc1ccnn1-c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)cc1 +489311,Cc1ccnn1-c1ccc(C(=O)N2CCN(S(=O)(=O)c3cc(C(F)(F)F)c(Cl)cc3)CC2)cc1,513.09695,[M+H]+,20.0,val,Cc1ccnn1-c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)cc1 +489312,Cc1ccnn1-c1ccc(C(=O)N2CCN(S(=O)(=O)c3cc(C(F)(F)F)c(Cl)cc3)CC2)cc1,513.09695,[M+H]+,20.0,val,Cc1ccnn1-c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)cc1 +489313,Cc1ccnn1-c1ccc(C(=O)N2CCN(S(=O)(=O)c3cc(C(F)(F)F)c(Cl)cc3)CC2)cc1,513.09695,[M+H]+,60.0,val,Cc1ccnn1-c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)cc1 +489314,Cc1ccnn1-c1ccc(C(=O)N2CCN(S(=O)(=O)c3cc(C(F)(F)F)c(Cl)cc3)CC2)cc1,513.09695,[M+H]+,15.0,val,Cc1ccnn1-c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)cc1 +489315,Cc1ccnn1-c1ccc(C(=O)N2CCN(S(=O)(=O)c3cc(C(F)(F)F)c(Cl)cc3)CC2)cc1,513.09695,[M+H]+,20.0,val,Cc1ccnn1-c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)cc1 +489316,Cc1ccnn1-c1ccc(C(=O)N2CCN(S(=O)(=O)c3cc(C(F)(F)F)c(Cl)cc3)CC2)cc1,513.09695,[M+H]+,45.0,val,Cc1ccnn1-c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)cc1 +489317,Cc1ccnn1-c1ccc(C(=O)N2CCN(S(=O)(=O)c3cc(C(F)(F)F)c(Cl)cc3)CC2)cc1,513.09695,[M+H]+,60.0,val,Cc1ccnn1-c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)cc1 +489318,Cc1ccnn1-c1ccc(C(=O)N2CCN(S(=O)(=O)c3cc(C(F)(F)F)c(Cl)cc3)CC2)cc1,513.09695,[M+H]+,20.0,val,Cc1ccnn1-c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)cc1 +489319,Cc1ccccc1CN(c1ccc(C(=O)Nc2c(F)cc(F)cc2)cc1)S(C)(=O)=O,429.10899,[M-H]-,20.0,val,Cc1ccccc1CN(c1ccc(C(=O)Nc2ccc(F)cc2F)cc1)S(C)(=O)=O +489320,Cc1ccccc1CN(c1ccc(C(=O)Nc2c(F)cc(F)cc2)cc1)S(C)(=O)=O,429.10899,[M-H]-,20.0,val,Cc1ccccc1CN(c1ccc(C(=O)Nc2ccc(F)cc2F)cc1)S(C)(=O)=O +489321,Cc1ccccc1CN(c1ccc(C(=O)Nc2c(F)cc(F)cc2)cc1)S(C)(=O)=O,429.10899,[M-H]-,60.0,val,Cc1ccccc1CN(c1ccc(C(=O)Nc2ccc(F)cc2F)cc1)S(C)(=O)=O +489322,Cc1ccccc1CN(c1ccc(C(=O)Nc2c(F)cc(F)cc2)cc1)S(C)(=O)=O,429.10899,[M-H]-,30.0,val,Cc1ccccc1CN(c1ccc(C(=O)Nc2ccc(F)cc2F)cc1)S(C)(=O)=O +489323,Cc1ccccc1CN(c1ccc(C(=O)Nc2c(F)cc(F)cc2)cc1)S(C)(=O)=O,429.10899,[M-H]-,20.0,val,Cc1ccccc1CN(c1ccc(C(=O)Nc2ccc(F)cc2F)cc1)S(C)(=O)=O +489324,Cc1ccccc1CN(c1ccc(C(=O)Nc2c(F)cc(F)cc2)cc1)S(C)(=O)=O,429.10899,[M-H]-,60.0,val,Cc1ccccc1CN(c1ccc(C(=O)Nc2ccc(F)cc2F)cc1)S(C)(=O)=O +489325,Cc1ccccc1CN(c1ccc(C(=O)Nc2c(F)cc(F)cc2)cc1)S(C)(=O)=O,429.10899,[M-H]-,30.0,val,Cc1ccccc1CN(c1ccc(C(=O)Nc2ccc(F)cc2F)cc1)S(C)(=O)=O +489326,Cc1ccccc1CN(c1ccc(C(=O)Nc2c(F)cc(F)cc2)cc1)S(C)(=O)=O,429.10899,[M-H]-,20.0,val,Cc1ccccc1CN(c1ccc(C(=O)Nc2ccc(F)cc2F)cc1)S(C)(=O)=O +489327,Cc1cc(C(=O)N2CCCC(c3nc(-c4cc(F)ccc4)no3)C2)c2[nH]ncc2c1,406.16738,[M+H]+,20.0,val,Cc1cc(C(=O)N2CCCC(c3nc(-c4cccc(F)c4)no3)C2)c2[nH]ncc2c1 +489328,Cc1cc(C(=O)N2CCCC(c3nc(-c4cc(F)ccc4)no3)C2)c2[nH]ncc2c1,406.16738,[M+H]+,20.0,val,Cc1cc(C(=O)N2CCCC(c3nc(-c4cccc(F)c4)no3)C2)c2[nH]ncc2c1 +489329,Cc1cc(C(=O)N2CCCC(c3nc(-c4cc(F)ccc4)no3)C2)c2[nH]ncc2c1,406.16738,[M+H]+,60.0,val,Cc1cc(C(=O)N2CCCC(c3nc(-c4cccc(F)c4)no3)C2)c2[nH]ncc2c1 +489330,Cc1cc(C(=O)N2CCCC(c3nc(-c4cc(F)ccc4)no3)C2)c2[nH]ncc2c1,406.16738,[M+H]+,15.0,val,Cc1cc(C(=O)N2CCCC(c3nc(-c4cccc(F)c4)no3)C2)c2[nH]ncc2c1 +489331,Cc1cc(C(=O)N2CCCC(c3nc(-c4cc(F)ccc4)no3)C2)c2[nH]ncc2c1,406.16738,[M+H]+,20.0,val,Cc1cc(C(=O)N2CCCC(c3nc(-c4cccc(F)c4)no3)C2)c2[nH]ncc2c1 +489332,Nc1c2nc(-c3cc(F)ccc3)ccc2c(C(=O)NC2CN(C(=O)C3CC3)C2)cn1,404.15283,[M-H]-,20.0,val,Nc1ncc(C(=O)NC2CN(C(=O)C3CC3)C2)c2ccc(-c3cccc(F)c3)nc12 +489333,Nc1c2nc(-c3cc(F)ccc3)ccc2c(C(=O)NC2CN(C(=O)C3CC3)C2)cn1,404.15283,[M-H]-,20.0,val,Nc1ncc(C(=O)NC2CN(C(=O)C3CC3)C2)c2ccc(-c3cccc(F)c3)nc12 +489334,Nc1c2nc(-c3cc(F)ccc3)ccc2c(C(=O)NC2CN(C(=O)C3CC3)C2)cn1,404.15283,[M-H]-,60.0,val,Nc1ncc(C(=O)NC2CN(C(=O)C3CC3)C2)c2ccc(-c3cccc(F)c3)nc12 +489335,Nc1c2nc(-c3cc(F)ccc3)ccc2c(C(=O)NC2CN(C(=O)C3CC3)C2)cn1,404.15283,[M-H]-,30.0,val,Nc1ncc(C(=O)NC2CN(C(=O)C3CC3)C2)c2ccc(-c3cccc(F)c3)nc12 +489336,Nc1c2nc(-c3cc(F)ccc3)ccc2c(C(=O)NC2CN(C(=O)C3CC3)C2)cn1,404.15283,[M-H]-,20.0,val,Nc1ncc(C(=O)NC2CN(C(=O)C3CC3)C2)c2ccc(-c3cccc(F)c3)nc12 +489337,Nc1c2nc(-c3cc(F)ccc3)ccc2c(C(=O)NC2CN(C(=O)C3CC3)C2)cn1,450.15831,[M+FA]-,20.0,val,Nc1ncc(C(=O)NC2CN(C(=O)C3CC3)C2)c2ccc(-c3cccc(F)c3)nc12 +489338,Nc1c2nc(-c3cc(F)ccc3)ccc2c(C(=O)NC2CN(C(=O)C3CC3)C2)cn1,450.15831,[M+FA]-,20.0,val,Nc1ncc(C(=O)NC2CN(C(=O)C3CC3)C2)c2ccc(-c3cccc(F)c3)nc12 +489339,Nc1c2nc(-c3cc(F)ccc3)ccc2c(C(=O)NC2CN(C(=O)C3CC3)C2)cn1,450.15831,[M+FA]-,60.0,val,Nc1ncc(C(=O)NC2CN(C(=O)C3CC3)C2)c2ccc(-c3cccc(F)c3)nc12 +489340,Nc1c2nc(-c3cc(F)ccc3)ccc2c(C(=O)NC2CN(C(=O)C3CC3)C2)cn1,450.15831,[M+FA]-,15.0,val,Nc1ncc(C(=O)NC2CN(C(=O)C3CC3)C2)c2ccc(-c3cccc(F)c3)nc12 +489341,Nc1c2nc(-c3cc(F)ccc3)ccc2c(C(=O)NC2CN(C(=O)C3CC3)C2)cn1,450.15831,[M+FA]-,20.0,val,Nc1ncc(C(=O)NC2CN(C(=O)C3CC3)C2)c2ccc(-c3cccc(F)c3)nc12 +489342,Nc1c2nc(-c3cc(F)ccc3)ccc2c(C(=O)NC2CN(C(=O)C3CC3)C2)cn1,406.16738,[M+H]+,20.0,val,Nc1ncc(C(=O)NC2CN(C(=O)C3CC3)C2)c2ccc(-c3cccc(F)c3)nc12 +489343,Nc1c2nc(-c3cc(F)ccc3)ccc2c(C(=O)NC2CN(C(=O)C3CC3)C2)cn1,406.16738,[M+H]+,20.0,val,Nc1ncc(C(=O)NC2CN(C(=O)C3CC3)C2)c2ccc(-c3cccc(F)c3)nc12 +489344,Nc1c2nc(-c3cc(F)ccc3)ccc2c(C(=O)NC2CN(C(=O)C3CC3)C2)cn1,406.16738,[M+H]+,60.0,val,Nc1ncc(C(=O)NC2CN(C(=O)C3CC3)C2)c2ccc(-c3cccc(F)c3)nc12 +489345,Nc1c2nc(-c3cc(F)ccc3)ccc2c(C(=O)NC2CN(C(=O)C3CC3)C2)cn1,406.16738,[M+H]+,30.0,val,Nc1ncc(C(=O)NC2CN(C(=O)C3CC3)C2)c2ccc(-c3cccc(F)c3)nc12 +489346,Nc1c2nc(-c3cc(F)ccc3)ccc2c(C(=O)NC2CN(C(=O)C3CC3)C2)cn1,406.16738,[M+H]+,20.0,val,Nc1ncc(C(=O)NC2CN(C(=O)C3CC3)C2)c2ccc(-c3cccc(F)c3)nc12 +489347,Nc1c2nc(-c3cc(F)ccc3)ccc2c(C(=O)NC2CN(C(=O)C3CC3)C2)cn1,406.16738,[M+H]+,60.0,val,Nc1ncc(C(=O)NC2CN(C(=O)C3CC3)C2)c2ccc(-c3cccc(F)c3)nc12 +489348,Nc1c2nc(-c3cc(F)ccc3)ccc2c(C(=O)NC2CN(C(=O)C3CC3)C2)cn1,406.16738,[M+H]+,30.0,val,Nc1ncc(C(=O)NC2CN(C(=O)C3CC3)C2)c2ccc(-c3cccc(F)c3)nc12 +489349,Nc1c2nc(-c3cc(F)ccc3)ccc2c(C(=O)NC2CN(C(=O)C3CC3)C2)cn1,406.16738,[M+H]+,20.0,val,Nc1ncc(C(=O)NC2CN(C(=O)C3CC3)C2)c2ccc(-c3cccc(F)c3)nc12 +489350,O=C(NCCc1c[nH]c2ccccc12)C1CC(=O)N(c2n[nH]c3c2c(F)ccc3)C1,404.15283,[M-H]-,30.0,val,O=C(NCCc1c[nH]c2ccccc12)C1CC(=O)N(c2n[nH]c3cccc(F)c23)C1 +489351,O=C(NCCc1c[nH]c2ccccc12)C1CC(=O)N(c2n[nH]c3c2c(F)ccc3)C1,404.15283,[M-H]-,30.0,val,O=C(NCCc1c[nH]c2ccccc12)C1CC(=O)N(c2n[nH]c3cccc(F)c23)C1 +489352,O=C(NCCc1c[nH]c2ccccc12)C1CC(=O)N(c2n[nH]c3c2c(F)ccc3)C1,404.15283,[M-H]-,20.0,val,O=C(NCCc1c[nH]c2ccccc12)C1CC(=O)N(c2n[nH]c3cccc(F)c23)C1 +489353,O=C(NCCc1c[nH]c2ccccc12)C1CC(=O)N(c2n[nH]c3c2c(F)ccc3)C1,404.15283,[M-H]-,60.0,val,O=C(NCCc1c[nH]c2ccccc12)C1CC(=O)N(c2n[nH]c3cccc(F)c23)C1 +489354,O=C(NCCc1c[nH]c2ccccc12)C1CC(=O)N(c2n[nH]c3c2c(F)ccc3)C1,404.15283,[M-H]-,30.0,val,O=C(NCCc1c[nH]c2ccccc12)C1CC(=O)N(c2n[nH]c3cccc(F)c23)C1 +489355,O=C(NCCc1c[nH]c2ccccc12)C1CC(=O)N(c2n[nH]c3c2c(F)ccc3)C1,405.1601,[M]+,30.0,val,O=C(NCCc1c[nH]c2ccccc12)C1CC(=O)N(c2n[nH]c3cccc(F)c23)C1 +489356,O=C(NCCc1c[nH]c2ccccc12)C1CC(=O)N(c2n[nH]c3c2c(F)ccc3)C1,405.1601,[M]+,60.0,val,O=C(NCCc1c[nH]c2ccccc12)C1CC(=O)N(c2n[nH]c3cccc(F)c23)C1 +489357,O=C(NCCc1c[nH]c2ccccc12)C1CC(=O)N(c2n[nH]c3c2c(F)ccc3)C1,405.1601,[M]+,30.0,val,O=C(NCCc1c[nH]c2ccccc12)C1CC(=O)N(c2n[nH]c3cccc(F)c23)C1 +489358,O=C(NCCc1c[nH]c2ccccc12)C1CC(=O)N(c2n[nH]c3c2c(F)ccc3)C1,406.16738,[M+H]+,20.0,val,O=C(NCCc1c[nH]c2ccccc12)C1CC(=O)N(c2n[nH]c3cccc(F)c23)C1 +489359,O=C(NCCc1c[nH]c2ccccc12)C1CC(=O)N(c2n[nH]c3c2c(F)ccc3)C1,406.16738,[M+H]+,20.0,val,O=C(NCCc1c[nH]c2ccccc12)C1CC(=O)N(c2n[nH]c3cccc(F)c23)C1 +489360,O=C(NCCc1c[nH]c2ccccc12)C1CC(=O)N(c2n[nH]c3c2c(F)ccc3)C1,406.16738,[M+H]+,60.0,val,O=C(NCCc1c[nH]c2ccccc12)C1CC(=O)N(c2n[nH]c3cccc(F)c23)C1 +489361,O=C(NCCc1c[nH]c2ccccc12)C1CC(=O)N(c2n[nH]c3c2c(F)ccc3)C1,406.16738,[M+H]+,20.0,val,O=C(NCCc1c[nH]c2ccccc12)C1CC(=O)N(c2n[nH]c3cccc(F)c23)C1 +489362,O=C(NCCc1c[nH]c2ccccc12)C1CC(=O)N(c2n[nH]c3c2c(F)ccc3)C1,406.16738,[M+H]+,45.0,val,O=C(NCCc1c[nH]c2ccccc12)C1CC(=O)N(c2n[nH]c3cccc(F)c23)C1 +489363,Cc1sc2ncnc(N3CCN(c4ccccn4)CC3)c2c1-c1ccc(F)cc1,406.14962,[M+H]+,20.0,val,Cc1sc2ncnc(N3CCN(c4ccccn4)CC3)c2c1-c1ccc(F)cc1 +489364,Cc1sc2ncnc(N3CCN(c4ccccn4)CC3)c2c1-c1ccc(F)cc1,406.14962,[M+H]+,20.0,val,Cc1sc2ncnc(N3CCN(c4ccccn4)CC3)c2c1-c1ccc(F)cc1 +489365,Cc1sc2ncnc(N3CCN(c4ccccn4)CC3)c2c1-c1ccc(F)cc1,406.14962,[M+H]+,45.0,val,Cc1sc2ncnc(N3CCN(c4ccccn4)CC3)c2c1-c1ccc(F)cc1 +489366,Cc1sc2ncnc(N3CCN(c4ccccn4)CC3)c2c1-c1ccc(F)cc1,406.14962,[M+H]+,60.0,val,Cc1sc2ncnc(N3CCN(c4ccccn4)CC3)c2c1-c1ccc(F)cc1 +489367,Cc1sc2ncnc(N3CCN(c4ccccn4)CC3)c2c1-c1ccc(F)cc1,406.14962,[M+H]+,20.0,val,Cc1sc2ncnc(N3CCN(c4ccccn4)CC3)c2c1-c1ccc(F)cc1 +489368,Cc1sc2ncnc(N3CCN(c4ccccn4)CC3)c2c1-c1ccc(F)cc1,406.14962,[M+H]+,45.0,val,Cc1sc2ncnc(N3CCN(c4ccccn4)CC3)c2c1-c1ccc(F)cc1 +489369,Cc1sc2ncnc(N3CCN(c4ccccn4)CC3)c2c1-c1ccc(F)cc1,406.14962,[M+H]+,60.0,val,Cc1sc2ncnc(N3CCN(c4ccccn4)CC3)c2c1-c1ccc(F)cc1 +489370,Cc1sc2ncnc(N3CCN(c4ccccn4)CC3)c2c1-c1ccc(F)cc1,406.14962,[M+H]+,20.0,val,Cc1sc2ncnc(N3CCN(c4ccccn4)CC3)c2c1-c1ccc(F)cc1 +489371,O=C(NCc1ccccc1)NC1c2ccccc2CSc2ccccc21,359.12236,[M-H]-,20.0,val,O=C(NCc1ccccc1)NC1c2ccccc2CSc2ccccc21 +489372,O=C(NCc1ccccc1)NC1c2ccccc2CSc2ccccc21,359.12236,[M-H]-,20.0,val,O=C(NCc1ccccc1)NC1c2ccccc2CSc2ccccc21 +489373,O=C(NCc1ccccc1)NC1c2ccccc2CSc2ccccc21,359.12236,[M-H]-,15.0,val,O=C(NCc1ccccc1)NC1c2ccccc2CSc2ccccc21 +489374,O=C(NCc1ccccc1)NC1c2ccccc2CSc2ccccc21,359.12236,[M-H]-,60.0,val,O=C(NCc1ccccc1)NC1c2ccccc2CSc2ccccc21 +489375,O=C(NCc1ccccc1)NC1c2ccccc2CSc2ccccc21,359.12236,[M-H]-,20.0,val,O=C(NCc1ccccc1)NC1c2ccccc2CSc2ccccc21 +489376,O=C(NCc1ccccc1)NC1c2ccccc2CSc2ccccc21,405.12784,[M+FA]-,20.0,val,O=C(NCc1ccccc1)NC1c2ccccc2CSc2ccccc21 +489377,O=C(NCc1ccccc1)NC1c2ccccc2CSc2ccccc21,405.12784,[M+FA]-,20.0,val,O=C(NCc1ccccc1)NC1c2ccccc2CSc2ccccc21 +489378,O=C(NCc1ccccc1)NC1c2ccccc2CSc2ccccc21,405.12784,[M+FA]-,60.0,val,O=C(NCc1ccccc1)NC1c2ccccc2CSc2ccccc21 +489379,O=C(NCc1ccccc1)NC1c2ccccc2CSc2ccccc21,405.12784,[M+FA]-,15.0,val,O=C(NCc1ccccc1)NC1c2ccccc2CSc2ccccc21 +489380,O=C(NCc1ccccc1)NC1c2ccccc2CSc2ccccc21,405.12784,[M+FA]-,20.0,val,O=C(NCc1ccccc1)NC1c2ccccc2CSc2ccccc21 +489381,O=C(NCc1ccccc1)NC1c2ccccc2CSc2ccccc21,405.12784,[M+FA]-,60.0,val,O=C(NCc1ccccc1)NC1c2ccccc2CSc2ccccc21 +489382,O=C(NCc1ccccc1)NC1c2ccccc2CSc2ccccc21,405.12784,[M+FA]-,15.0,val,O=C(NCc1ccccc1)NC1c2ccccc2CSc2ccccc21 +489383,O=C(NCc1ccccc1)NC1c2ccccc2CSc2ccccc21,405.12784,[M+FA]-,20.0,val,O=C(NCc1ccccc1)NC1c2ccccc2CSc2ccccc21 +489384,O=C(NCc1ccccc1)NC1c2ccccc2CSc2ccccc21,361.13691,[M+H]+,20.0,val,O=C(NCc1ccccc1)NC1c2ccccc2CSc2ccccc21 +489385,O=C(NCc1ccccc1)NC1c2ccccc2CSc2ccccc21,361.13691,[M+H]+,20.0,val,O=C(NCc1ccccc1)NC1c2ccccc2CSc2ccccc21 +489386,O=C(NCc1ccccc1)NC1c2ccccc2CSc2ccccc21,361.13691,[M+H]+,60.0,val,O=C(NCc1ccccc1)NC1c2ccccc2CSc2ccccc21 +489387,O=C(NCc1ccccc1)NC1c2ccccc2CSc2ccccc21,361.13691,[M+H]+,30.0,val,O=C(NCc1ccccc1)NC1c2ccccc2CSc2ccccc21 +489388,O=C(NCc1ccccc1)NC1c2ccccc2CSc2ccccc21,361.13691,[M+H]+,20.0,val,O=C(NCc1ccccc1)NC1c2ccccc2CSc2ccccc21 +489389,COc1ccc(OC)c(-c2noc(Cn3c(=O)n(C4CC4)c(=O)c4ccccc43)n2)c1,421.15065,[M+H]+,20.0,val,COc1ccc(OC)c(-c2noc(Cn3c(=O)n(C4CC4)c(=O)c4ccccc43)n2)c1 +489390,COc1ccc(OC)c(-c2noc(Cn3c(=O)n(C4CC4)c(=O)c4ccccc43)n2)c1,421.15065,[M+H]+,20.0,val,COc1ccc(OC)c(-c2noc(Cn3c(=O)n(C4CC4)c(=O)c4ccccc43)n2)c1 +489391,COc1ccc(OC)c(-c2noc(Cn3c(=O)n(C4CC4)c(=O)c4ccccc43)n2)c1,421.15065,[M+H]+,60.0,val,COc1ccc(OC)c(-c2noc(Cn3c(=O)n(C4CC4)c(=O)c4ccccc43)n2)c1 +489392,COc1ccc(OC)c(-c2noc(Cn3c(=O)n(C4CC4)c(=O)c4ccccc43)n2)c1,421.15065,[M+H]+,15.0,val,COc1ccc(OC)c(-c2noc(Cn3c(=O)n(C4CC4)c(=O)c4ccccc43)n2)c1 +489393,COc1ccc(OC)c(-c2noc(Cn3c(=O)n(C4CC4)c(=O)c4ccccc43)n2)c1,421.15065,[M+H]+,20.0,val,COc1ccc(OC)c(-c2noc(Cn3c(=O)n(C4CC4)c(=O)c4ccccc43)n2)c1 +489394,Cc1nc(Nc2ccc(NC(=O)Cc3ccccc3)cc2)cc(-n2ccnc2)n1,383.16258,[M-H]-,20.0,val,Cc1nc(Nc2ccc(NC(=O)Cc3ccccc3)cc2)cc(-n2ccnc2)n1 +489395,Cc1nc(Nc2ccc(NC(=O)Cc3ccccc3)cc2)cc(-n2ccnc2)n1,383.16258,[M-H]-,20.0,val,Cc1nc(Nc2ccc(NC(=O)Cc3ccccc3)cc2)cc(-n2ccnc2)n1 +489396,Cc1nc(Nc2ccc(NC(=O)Cc3ccccc3)cc2)cc(-n2ccnc2)n1,383.16258,[M-H]-,60.0,val,Cc1nc(Nc2ccc(NC(=O)Cc3ccccc3)cc2)cc(-n2ccnc2)n1 +489397,Cc1nc(Nc2ccc(NC(=O)Cc3ccccc3)cc2)cc(-n2ccnc2)n1,383.16258,[M-H]-,20.0,val,Cc1nc(Nc2ccc(NC(=O)Cc3ccccc3)cc2)cc(-n2ccnc2)n1 +489398,Cc1nc(Nc2ccc(NC(=O)Cc3ccccc3)cc2)cc(-n2ccnc2)n1,383.16258,[M-H]-,45.0,val,Cc1nc(Nc2ccc(NC(=O)Cc3ccccc3)cc2)cc(-n2ccnc2)n1 +489399,Cc1nc(Nc2ccc(NC(=O)Cc3ccccc3)cc2)cc(-n2ccnc2)n1,383.16258,[M-H]-,60.0,val,Cc1nc(Nc2ccc(NC(=O)Cc3ccccc3)cc2)cc(-n2ccnc2)n1 +489400,Cc1nc(Nc2ccc(NC(=O)Cc3ccccc3)cc2)cc(-n2ccnc2)n1,383.16258,[M-H]-,20.0,val,Cc1nc(Nc2ccc(NC(=O)Cc3ccccc3)cc2)cc(-n2ccnc2)n1 +489401,Cc1nc(Nc2ccc(NC(=O)Cc3ccccc3)cc2)cc(-n2ccnc2)n1,383.16258,[M-H]-,45.0,val,Cc1nc(Nc2ccc(NC(=O)Cc3ccccc3)cc2)cc(-n2ccnc2)n1 +489402,Cc1nc(Nc2ccc(NC(=O)Cc3ccccc3)cc2)cc(-n2ccnc2)n1,429.16806,[M+FA]-,20.0,val,Cc1nc(Nc2ccc(NC(=O)Cc3ccccc3)cc2)cc(-n2ccnc2)n1 +489403,Cc1nc(Nc2ccc(NC(=O)Cc3ccccc3)cc2)cc(-n2ccnc2)n1,429.16806,[M+FA]-,20.0,val,Cc1nc(Nc2ccc(NC(=O)Cc3ccccc3)cc2)cc(-n2ccnc2)n1 +489404,Cc1nc(Nc2ccc(NC(=O)Cc3ccccc3)cc2)cc(-n2ccnc2)n1,429.16806,[M+FA]-,20.0,val,Cc1nc(Nc2ccc(NC(=O)Cc3ccccc3)cc2)cc(-n2ccnc2)n1 +489405,Cc1nc(Nc2ccc(NC(=O)Cc3ccccc3)cc2)cc(-n2ccnc2)n1,385.17713,[M+H]+,20.0,val,Cc1nc(Nc2ccc(NC(=O)Cc3ccccc3)cc2)cc(-n2ccnc2)n1 +489406,Cc1nc(Nc2ccc(NC(=O)Cc3ccccc3)cc2)cc(-n2ccnc2)n1,385.17713,[M+H]+,20.0,val,Cc1nc(Nc2ccc(NC(=O)Cc3ccccc3)cc2)cc(-n2ccnc2)n1 +489407,Cc1nc(Nc2ccc(NC(=O)Cc3ccccc3)cc2)cc(-n2ccnc2)n1,385.17713,[M+H]+,60.0,val,Cc1nc(Nc2ccc(NC(=O)Cc3ccccc3)cc2)cc(-n2ccnc2)n1 +489408,Cc1nc(Nc2ccc(NC(=O)Cc3ccccc3)cc2)cc(-n2ccnc2)n1,385.17713,[M+H]+,20.0,val,Cc1nc(Nc2ccc(NC(=O)Cc3ccccc3)cc2)cc(-n2ccnc2)n1 +489409,Cc1nc(Nc2ccc(NC(=O)Cc3ccccc3)cc2)cc(-n2ccnc2)n1,385.17713,[M+H]+,45.0,val,Cc1nc(Nc2ccc(NC(=O)Cc3ccccc3)cc2)cc(-n2ccnc2)n1 +489410,O=c1cc(N2CCN(c3cnc4ccccc4n3)CC2)c(-c2ccccc2)n[nH]1,385.17713,[M+H]+,20.0,val,O=c1cc(N2CCN(c3cnc4ccccc4n3)CC2)c(-c2ccccc2)n[nH]1 +489411,O=c1cc(N2CCN(c3cnc4ccccc4n3)CC2)c(-c2ccccc2)n[nH]1,385.17713,[M+H]+,20.0,val,O=c1cc(N2CCN(c3cnc4ccccc4n3)CC2)c(-c2ccccc2)n[nH]1 +489412,O=c1cc(N2CCN(c3cnc4ccccc4n3)CC2)c(-c2ccccc2)n[nH]1,385.17713,[M+H]+,45.0,val,O=c1cc(N2CCN(c3cnc4ccccc4n3)CC2)c(-c2ccccc2)n[nH]1 +489413,O=c1cc(N2CCN(c3cnc4ccccc4n3)CC2)c(-c2ccccc2)n[nH]1,385.17713,[M+H]+,60.0,val,O=c1cc(N2CCN(c3cnc4ccccc4n3)CC2)c(-c2ccccc2)n[nH]1 +489414,O=c1cc(N2CCN(c3cnc4ccccc4n3)CC2)c(-c2ccccc2)n[nH]1,385.17713,[M+H]+,20.0,val,O=c1cc(N2CCN(c3cnc4ccccc4n3)CC2)c(-c2ccccc2)n[nH]1 +489415,O=c1cc(N2CCN(c3cnc4ccccc4n3)CC2)c(-c2ccccc2)n[nH]1,385.17713,[M+H]+,20.0,val,O=c1cc(N2CCN(c3cnc4ccccc4n3)CC2)c(-c2ccccc2)n[nH]1 +489416,O=c1cc(N2CCN(c3cnc4ccccc4n3)CC2)c(-c2ccccc2)n[nH]1,385.17713,[M+H]+,45.0,val,O=c1cc(N2CCN(c3cnc4ccccc4n3)CC2)c(-c2ccccc2)n[nH]1 +489417,O=c1cc(N2CCN(c3cnc4ccccc4n3)CC2)c(-c2ccccc2)n[nH]1,385.17713,[M+H]+,60.0,val,O=c1cc(N2CCN(c3cnc4ccccc4n3)CC2)c(-c2ccccc2)n[nH]1 +489418,Cc1ccc(C(=O)C(CC(=O)c2cscc2)S(=O)(=O)c2ccc(C)cc2)cc1,413.08758,[M+H]+,20.0,val,Cc1ccc(C(=O)C(CC(=O)c2ccsc2)S(=O)(=O)c2ccc(C)cc2)cc1 +489419,Cc1ccc(C(=O)C(CC(=O)c2cscc2)S(=O)(=O)c2ccc(C)cc2)cc1,413.08758,[M+H]+,20.0,val,Cc1ccc(C(=O)C(CC(=O)c2ccsc2)S(=O)(=O)c2ccc(C)cc2)cc1 +489420,Cc1ccc(C(=O)C(CC(=O)c2cscc2)S(=O)(=O)c2ccc(C)cc2)cc1,413.08758,[M+H]+,60.0,val,Cc1ccc(C(=O)C(CC(=O)c2ccsc2)S(=O)(=O)c2ccc(C)cc2)cc1 +489421,Cc1ccc(C(=O)C(CC(=O)c2cscc2)S(=O)(=O)c2ccc(C)cc2)cc1,413.08758,[M+H]+,15.0,val,Cc1ccc(C(=O)C(CC(=O)c2ccsc2)S(=O)(=O)c2ccc(C)cc2)cc1 +489422,Cc1ccc(C(=O)C(CC(=O)c2cscc2)S(=O)(=O)c2ccc(C)cc2)cc1,413.08758,[M+H]+,20.0,val,Cc1ccc(C(=O)C(CC(=O)c2ccsc2)S(=O)(=O)c2ccc(C)cc2)cc1 +489423,O=C(Nc1nc(CC(=O)N2CCN(c3ccccc3Cl)CC2)cs1)c1ccccc1,439.1001,[M-H]-,20.0,val,O=C(Nc1nc(CC(=O)N2CCN(c3ccccc3Cl)CC2)cs1)c1ccccc1 +489424,O=C(Nc1nc(CC(=O)N2CCN(c3ccccc3Cl)CC2)cs1)c1ccccc1,439.1001,[M-H]-,20.0,val,O=C(Nc1nc(CC(=O)N2CCN(c3ccccc3Cl)CC2)cs1)c1ccccc1 +489425,O=C(Nc1nc(CC(=O)N2CCN(c3ccccc3Cl)CC2)cs1)c1ccccc1,439.1001,[M-H]-,60.0,val,O=C(Nc1nc(CC(=O)N2CCN(c3ccccc3Cl)CC2)cs1)c1ccccc1 +489426,O=C(Nc1nc(CC(=O)N2CCN(c3ccccc3Cl)CC2)cs1)c1ccccc1,439.1001,[M-H]-,20.0,val,O=C(Nc1nc(CC(=O)N2CCN(c3ccccc3Cl)CC2)cs1)c1ccccc1 +489427,O=C(Nc1nc(CC(=O)N2CCN(c3ccccc3Cl)CC2)cs1)c1ccccc1,439.1001,[M-H]-,60.0,val,O=C(Nc1nc(CC(=O)N2CCN(c3ccccc3Cl)CC2)cs1)c1ccccc1 +489428,O=C(Nc1nc(CC(=O)N2CCN(c3ccccc3Cl)CC2)cs1)c1ccccc1,439.1001,[M-H]-,20.0,val,O=C(Nc1nc(CC(=O)N2CCN(c3ccccc3Cl)CC2)cs1)c1ccccc1 +489429,O=C(Nc1nc(CC(=O)N2CCN(c3ccccc3Cl)CC2)cs1)c1ccccc1,441.11465,[M+H]+,20.0,val,O=C(Nc1nc(CC(=O)N2CCN(c3ccccc3Cl)CC2)cs1)c1ccccc1 +489430,O=C(Nc1nc(CC(=O)N2CCN(c3ccccc3Cl)CC2)cs1)c1ccccc1,441.11465,[M+H]+,20.0,val,O=C(Nc1nc(CC(=O)N2CCN(c3ccccc3Cl)CC2)cs1)c1ccccc1 +489431,O=C(Nc1nc(CC(=O)N2CCN(c3ccccc3Cl)CC2)cs1)c1ccccc1,441.11465,[M+H]+,45.0,val,O=C(Nc1nc(CC(=O)N2CCN(c3ccccc3Cl)CC2)cs1)c1ccccc1 +489432,O=C(Nc1nc(CC(=O)N2CCN(c3ccccc3Cl)CC2)cs1)c1ccccc1,441.11465,[M+H]+,60.0,val,O=C(Nc1nc(CC(=O)N2CCN(c3ccccc3Cl)CC2)cs1)c1ccccc1 +489433,O=C(Nc1nc(CC(=O)N2CCN(c3ccccc3Cl)CC2)cs1)c1ccccc1,441.11465,[M+H]+,20.0,val,O=C(Nc1nc(CC(=O)N2CCN(c3ccccc3Cl)CC2)cs1)c1ccccc1 +489434,O=C(Nc1nc(CC(=O)N2CCN(c3ccccc3Cl)CC2)cs1)c1ccccc1,441.11465,[M+H]+,60.0,val,O=C(Nc1nc(CC(=O)N2CCN(c3ccccc3Cl)CC2)cs1)c1ccccc1 +489435,O=C(Nc1nc(CC(=O)N2CCN(c3ccccc3Cl)CC2)cs1)c1ccccc1,441.11465,[M+H]+,45.0,val,O=C(Nc1nc(CC(=O)N2CCN(c3ccccc3Cl)CC2)cs1)c1ccccc1 +489436,O=C(Nc1nc(CC(=O)N2CCN(c3ccccc3Cl)CC2)cs1)c1ccccc1,441.11465,[M+H]+,20.0,val,O=C(Nc1nc(CC(=O)N2CCN(c3ccccc3Cl)CC2)cs1)c1ccccc1 +489437,COc1ccc(Cl)cc1NC(=O)CSc1nccc(N2CCc3ccccc3C2)n1,441.11465,[M+H]+,20.0,val,COc1ccc(Cl)cc1NC(=O)CSc1nccc(N2CCc3ccccc3C2)n1 +489438,COc1ccc(Cl)cc1NC(=O)CSc1nccc(N2CCc3ccccc3C2)n1,441.11465,[M+H]+,20.0,val,COc1ccc(Cl)cc1NC(=O)CSc1nccc(N2CCc3ccccc3C2)n1 +489439,COc1ccc(Cl)cc1NC(=O)CSc1nccc(N2CCc3ccccc3C2)n1,441.11465,[M+H]+,60.0,val,COc1ccc(Cl)cc1NC(=O)CSc1nccc(N2CCc3ccccc3C2)n1 +489440,COc1ccc(Cl)cc1NC(=O)CSc1nccc(N2CCc3ccccc3C2)n1,441.11465,[M+H]+,30.0,val,COc1ccc(Cl)cc1NC(=O)CSc1nccc(N2CCc3ccccc3C2)n1 +489441,COc1ccc(Cl)cc1NC(=O)CSc1nccc(N2CCc3ccccc3C2)n1,441.11465,[M+H]+,20.0,val,COc1ccc(Cl)cc1NC(=O)CSc1nccc(N2CCc3ccccc3C2)n1 +489442,COc1ccc(NC(=O)C(Cc2ccccc2)NC(=O)c2nc(SC)ncc2Cl)cc1,455.09501,[M-H]-,20.0,val,COc1ccc(NC(=O)C(Cc2ccccc2)NC(=O)c2nc(SC)ncc2Cl)cc1 +489443,COc1ccc(NC(=O)C(Cc2ccccc2)NC(=O)c2nc(SC)ncc2Cl)cc1,455.09501,[M-H]-,20.0,val,COc1ccc(NC(=O)C(Cc2ccccc2)NC(=O)c2nc(SC)ncc2Cl)cc1 +489444,COc1ccc(NC(=O)C(Cc2ccccc2)NC(=O)c2nc(SC)ncc2Cl)cc1,455.09501,[M-H]-,60.0,val,COc1ccc(NC(=O)C(Cc2ccccc2)NC(=O)c2nc(SC)ncc2Cl)cc1 +489445,COc1ccc(NC(=O)C(Cc2ccccc2)NC(=O)c2nc(SC)ncc2Cl)cc1,455.09501,[M-H]-,30.0,val,COc1ccc(NC(=O)C(Cc2ccccc2)NC(=O)c2nc(SC)ncc2Cl)cc1 +489446,COc1ccc(NC(=O)C(Cc2ccccc2)NC(=O)c2nc(SC)ncc2Cl)cc1,455.09501,[M-H]-,20.0,val,COc1ccc(NC(=O)C(Cc2ccccc2)NC(=O)c2nc(SC)ncc2Cl)cc1 +489447,COc1ccc(NC(=O)C(Cc2ccccc2)NC(=O)c2nc(SC)ncc2Cl)cc1,455.09501,[M-H]-,60.0,val,COc1ccc(NC(=O)C(Cc2ccccc2)NC(=O)c2nc(SC)ncc2Cl)cc1 +489448,COc1ccc(NC(=O)C(Cc2ccccc2)NC(=O)c2nc(SC)ncc2Cl)cc1,455.09501,[M-H]-,30.0,val,COc1ccc(NC(=O)C(Cc2ccccc2)NC(=O)c2nc(SC)ncc2Cl)cc1 +489449,COc1ccc(NC(=O)C(Cc2ccccc2)NC(=O)c2nc(SC)ncc2Cl)cc1,455.09501,[M-H]-,20.0,val,COc1ccc(NC(=O)C(Cc2ccccc2)NC(=O)c2nc(SC)ncc2Cl)cc1 +489450,COc1ccc(NC(=O)C(Cc2ccccc2)NC(=O)c2nc(SC)ncc2Cl)cc1,491.07169,[M+Cl]-,15.0,val,COc1ccc(NC(=O)C(Cc2ccccc2)NC(=O)c2nc(SC)ncc2Cl)cc1 +489451,COc1ccc(NC(=O)C(Cc2ccccc2)NC(=O)c2nc(SC)ncc2Cl)cc1,491.07169,[M+Cl]-,15.0,val,COc1ccc(NC(=O)C(Cc2ccccc2)NC(=O)c2nc(SC)ncc2Cl)cc1 +489452,COc1ccc(NC(=O)C(Cc2ccccc2)NC(=O)c2nc(SC)ncc2Cl)cc1,491.07169,[M+Cl]-,20.0,val,COc1ccc(NC(=O)C(Cc2ccccc2)NC(=O)c2nc(SC)ncc2Cl)cc1 +489453,COc1ccc(NC(=O)C(Cc2ccccc2)NC(=O)c2nc(SC)ncc2Cl)cc1,491.07169,[M+Cl]-,60.0,val,COc1ccc(NC(=O)C(Cc2ccccc2)NC(=O)c2nc(SC)ncc2Cl)cc1 +489454,COc1ccc(NC(=O)C(Cc2ccccc2)NC(=O)c2nc(SC)ncc2Cl)cc1,491.07169,[M+Cl]-,15.0,val,COc1ccc(NC(=O)C(Cc2ccccc2)NC(=O)c2nc(SC)ncc2Cl)cc1 +489455,COc1ccc(NC(=O)C(Cc2ccccc2)NC(=O)c2nc(SC)ncc2Cl)cc1,457.10956,[M+H]+,15.0,val,COc1ccc(NC(=O)C(Cc2ccccc2)NC(=O)c2nc(SC)ncc2Cl)cc1 +489456,COc1ccc(NC(=O)C(Cc2ccccc2)NC(=O)c2nc(SC)ncc2Cl)cc1,457.10956,[M+H]+,15.0,val,COc1ccc(NC(=O)C(Cc2ccccc2)NC(=O)c2nc(SC)ncc2Cl)cc1 +489457,COc1ccc(NC(=O)C(Cc2ccccc2)NC(=O)c2nc(SC)ncc2Cl)cc1,457.10956,[M+H]+,20.0,val,COc1ccc(NC(=O)C(Cc2ccccc2)NC(=O)c2nc(SC)ncc2Cl)cc1 +489458,COc1ccc(NC(=O)C(Cc2ccccc2)NC(=O)c2nc(SC)ncc2Cl)cc1,457.10956,[M+H]+,60.0,val,COc1ccc(NC(=O)C(Cc2ccccc2)NC(=O)c2nc(SC)ncc2Cl)cc1 +489459,COc1ccc(NC(=O)C(Cc2ccccc2)NC(=O)c2nc(SC)ncc2Cl)cc1,457.10956,[M+H]+,15.0,val,COc1ccc(NC(=O)C(Cc2ccccc2)NC(=O)c2nc(SC)ncc2Cl)cc1 +489460,Cc1c(-c2ccccc2C(F)(F)F)n(CCO)cc1C(=O)Nc1ccc(S(C)(=O)=O)cc1,465.11014,[M-H]-,20.0,val,Cc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cn(CCO)c1-c1ccccc1C(F)(F)F +489461,Cc1c(-c2ccccc2C(F)(F)F)n(CCO)cc1C(=O)Nc1ccc(S(C)(=O)=O)cc1,465.11014,[M-H]-,20.0,val,Cc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cn(CCO)c1-c1ccccc1C(F)(F)F +489462,Cc1c(-c2ccccc2C(F)(F)F)n(CCO)cc1C(=O)Nc1ccc(S(C)(=O)=O)cc1,465.11014,[M-H]-,60.0,val,Cc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cn(CCO)c1-c1ccccc1C(F)(F)F +489463,Cc1c(-c2ccccc2C(F)(F)F)n(CCO)cc1C(=O)Nc1ccc(S(C)(=O)=O)cc1,465.11014,[M-H]-,20.0,val,Cc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cn(CCO)c1-c1ccccc1C(F)(F)F +489464,Cc1c(-c2ccccc2C(F)(F)F)n(CCO)cc1C(=O)Nc1ccc(S(C)(=O)=O)cc1,465.11014,[M-H]-,45.0,val,Cc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cn(CCO)c1-c1ccccc1C(F)(F)F +489465,Cc1c(-c2ccccc2C(F)(F)F)n(CCO)cc1C(=O)Nc1ccc(S(C)(=O)=O)cc1,465.11014,[M-H]-,60.0,val,Cc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cn(CCO)c1-c1ccccc1C(F)(F)F +489466,Cc1c(-c2ccccc2C(F)(F)F)n(CCO)cc1C(=O)Nc1ccc(S(C)(=O)=O)cc1,465.11014,[M-H]-,20.0,val,Cc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cn(CCO)c1-c1ccccc1C(F)(F)F +489467,Cc1c(-c2ccccc2C(F)(F)F)n(CCO)cc1C(=O)Nc1ccc(S(C)(=O)=O)cc1,501.08681,[M+Cl]-,20.0,val,Cc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cn(CCO)c1-c1ccccc1C(F)(F)F +489468,Cc1c(-c2ccccc2C(F)(F)F)n(CCO)cc1C(=O)Nc1ccc(S(C)(=O)=O)cc1,501.08681,[M+Cl]-,20.0,val,Cc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cn(CCO)c1-c1ccccc1C(F)(F)F +489469,Cc1c(-c2ccccc2C(F)(F)F)n(CCO)cc1C(=O)Nc1ccc(S(C)(=O)=O)cc1,501.08681,[M+Cl]-,60.0,val,Cc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cn(CCO)c1-c1ccccc1C(F)(F)F +489470,Cc1c(-c2ccccc2C(F)(F)F)n(CCO)cc1C(=O)Nc1ccc(S(C)(=O)=O)cc1,501.08681,[M+Cl]-,30.0,val,Cc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cn(CCO)c1-c1ccccc1C(F)(F)F +489471,Cc1c(-c2ccccc2C(F)(F)F)n(CCO)cc1C(=O)Nc1ccc(S(C)(=O)=O)cc1,501.08681,[M+Cl]-,20.0,val,Cc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cn(CCO)c1-c1ccccc1C(F)(F)F +489472,Cc1c(-c2ccccc2C(F)(F)F)n(CCO)cc1C(=O)Nc1ccc(S(C)(=O)=O)cc1,511.11562,[M+FA]-,20.0,val,Cc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cn(CCO)c1-c1ccccc1C(F)(F)F +489473,Cc1c(-c2ccccc2C(F)(F)F)n(CCO)cc1C(=O)Nc1ccc(S(C)(=O)=O)cc1,511.11562,[M+FA]-,20.0,val,Cc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cn(CCO)c1-c1ccccc1C(F)(F)F +489474,Cc1c(-c2ccccc2C(F)(F)F)n(CCO)cc1C(=O)Nc1ccc(S(C)(=O)=O)cc1,511.11562,[M+FA]-,60.0,val,Cc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cn(CCO)c1-c1ccccc1C(F)(F)F +489475,Cc1c(-c2ccccc2C(F)(F)F)n(CCO)cc1C(=O)Nc1ccc(S(C)(=O)=O)cc1,511.11562,[M+FA]-,15.0,val,Cc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cn(CCO)c1-c1ccccc1C(F)(F)F +489476,Cc1c(-c2ccccc2C(F)(F)F)n(CCO)cc1C(=O)Nc1ccc(S(C)(=O)=O)cc1,511.11562,[M+FA]-,20.0,val,Cc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cn(CCO)c1-c1ccccc1C(F)(F)F +489477,Cc1c(-c2ccccc2C(F)(F)F)n(CCO)cc1C(=O)Nc1ccc(S(C)(=O)=O)cc1,511.11562,[M+FA]-,60.0,val,Cc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cn(CCO)c1-c1ccccc1C(F)(F)F +489478,Cc1c(-c2ccccc2C(F)(F)F)n(CCO)cc1C(=O)Nc1ccc(S(C)(=O)=O)cc1,511.11562,[M+FA]-,15.0,val,Cc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cn(CCO)c1-c1ccccc1C(F)(F)F +489479,Cc1c(-c2ccccc2C(F)(F)F)n(CCO)cc1C(=O)Nc1ccc(S(C)(=O)=O)cc1,511.11562,[M+FA]-,20.0,val,Cc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cn(CCO)c1-c1ccccc1C(F)(F)F +489480,Cc1c(-c2ccccc2C(F)(F)F)n(CCO)cc1C(=O)Nc1ccc(S(C)(=O)=O)cc1,467.12469,[M+H]+,20.0,val,Cc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cn(CCO)c1-c1ccccc1C(F)(F)F +489481,Cc1c(-c2ccccc2C(F)(F)F)n(CCO)cc1C(=O)Nc1ccc(S(C)(=O)=O)cc1,467.12469,[M+H]+,20.0,val,Cc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cn(CCO)c1-c1ccccc1C(F)(F)F +489482,Cc1c(-c2ccccc2C(F)(F)F)n(CCO)cc1C(=O)Nc1ccc(S(C)(=O)=O)cc1,467.12469,[M+H]+,60.0,val,Cc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cn(CCO)c1-c1ccccc1C(F)(F)F +489483,Cc1c(-c2ccccc2C(F)(F)F)n(CCO)cc1C(=O)Nc1ccc(S(C)(=O)=O)cc1,467.12469,[M+H]+,30.0,val,Cc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cn(CCO)c1-c1ccccc1C(F)(F)F +489484,Cc1c(-c2ccccc2C(F)(F)F)n(CCO)cc1C(=O)Nc1ccc(S(C)(=O)=O)cc1,467.12469,[M+H]+,20.0,val,Cc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cn(CCO)c1-c1ccccc1C(F)(F)F +489485,Cc1c(-c2ccccc2C(F)(F)F)n(CCO)cc1C(=O)Nc1ccc(S(C)(=O)=O)cc1,467.12469,[M+H]+,60.0,val,Cc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cn(CCO)c1-c1ccccc1C(F)(F)F +489486,Cc1c(-c2ccccc2C(F)(F)F)n(CCO)cc1C(=O)Nc1ccc(S(C)(=O)=O)cc1,467.12469,[M+H]+,30.0,val,Cc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cn(CCO)c1-c1ccccc1C(F)(F)F +489487,Cc1c(-c2ccccc2C(F)(F)F)n(CCO)cc1C(=O)Nc1ccc(S(C)(=O)=O)cc1,467.12469,[M+H]+,20.0,val,Cc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cn(CCO)c1-c1ccccc1C(F)(F)F +489488,Cc1c(-c2ccccc2C(F)(F)F)n(CCO)cc1C(=O)Nc1ccc(S(C)(=O)=O)cc1,465.11014,[M-H]-,20.0,val,Cc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cn(CCO)c1-c1ccccc1C(F)(F)F +489489,Cc1c(-c2ccccc2C(F)(F)F)n(CCO)cc1C(=O)Nc1ccc(S(C)(=O)=O)cc1,465.11014,[M-H]-,20.0,val,Cc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cn(CCO)c1-c1ccccc1C(F)(F)F +489490,Cc1c(-c2ccccc2C(F)(F)F)n(CCO)cc1C(=O)Nc1ccc(S(C)(=O)=O)cc1,465.11014,[M-H]-,60.0,val,Cc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cn(CCO)c1-c1ccccc1C(F)(F)F +489491,Cc1c(-c2ccccc2C(F)(F)F)n(CCO)cc1C(=O)Nc1ccc(S(C)(=O)=O)cc1,465.11014,[M-H]-,20.0,val,Cc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cn(CCO)c1-c1ccccc1C(F)(F)F +489492,Cc1c(-c2ccccc2C(F)(F)F)n(CCO)cc1C(=O)Nc1ccc(S(C)(=O)=O)cc1,465.11014,[M-H]-,45.0,val,Cc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cn(CCO)c1-c1ccccc1C(F)(F)F +489493,Cc1c(-c2ccccc2C(F)(F)F)n(CCO)cc1C(=O)Nc1ccc(S(C)(=O)=O)cc1,501.08681,[M+Cl]-,20.0,val,Cc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cn(CCO)c1-c1ccccc1C(F)(F)F +489494,Cc1c(-c2ccccc2C(F)(F)F)n(CCO)cc1C(=O)Nc1ccc(S(C)(=O)=O)cc1,501.08681,[M+Cl]-,20.0,val,Cc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cn(CCO)c1-c1ccccc1C(F)(F)F +489495,Cc1c(-c2ccccc2C(F)(F)F)n(CCO)cc1C(=O)Nc1ccc(S(C)(=O)=O)cc1,501.08681,[M+Cl]-,60.0,val,Cc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cn(CCO)c1-c1ccccc1C(F)(F)F +489496,Cc1c(-c2ccccc2C(F)(F)F)n(CCO)cc1C(=O)Nc1ccc(S(C)(=O)=O)cc1,501.08681,[M+Cl]-,30.0,val,Cc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cn(CCO)c1-c1ccccc1C(F)(F)F +489497,Cc1c(-c2ccccc2C(F)(F)F)n(CCO)cc1C(=O)Nc1ccc(S(C)(=O)=O)cc1,501.08681,[M+Cl]-,20.0,val,Cc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cn(CCO)c1-c1ccccc1C(F)(F)F +489498,Cc1c(-c2ccccc2C(F)(F)F)n(CCO)cc1C(=O)Nc1ccc(S(C)(=O)=O)cc1,511.11562,[M+FA]-,20.0,val,Cc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cn(CCO)c1-c1ccccc1C(F)(F)F +489499,Cc1c(-c2ccccc2C(F)(F)F)n(CCO)cc1C(=O)Nc1ccc(S(C)(=O)=O)cc1,511.11562,[M+FA]-,20.0,val,Cc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cn(CCO)c1-c1ccccc1C(F)(F)F +489500,Cc1c(-c2ccccc2C(F)(F)F)n(CCO)cc1C(=O)Nc1ccc(S(C)(=O)=O)cc1,511.11562,[M+FA]-,60.0,val,Cc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cn(CCO)c1-c1ccccc1C(F)(F)F +489501,Cc1c(-c2ccccc2C(F)(F)F)n(CCO)cc1C(=O)Nc1ccc(S(C)(=O)=O)cc1,511.11562,[M+FA]-,15.0,val,Cc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cn(CCO)c1-c1ccccc1C(F)(F)F +489502,Cc1c(-c2ccccc2C(F)(F)F)n(CCO)cc1C(=O)Nc1ccc(S(C)(=O)=O)cc1,511.11562,[M+FA]-,20.0,val,Cc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cn(CCO)c1-c1ccccc1C(F)(F)F +489503,Cc1c(-c2ccccc2C(F)(F)F)n(CCO)cc1C(=O)Nc1ccc(S(C)(=O)=O)cc1,511.11562,[M+FA]-,60.0,val,Cc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cn(CCO)c1-c1ccccc1C(F)(F)F +489504,Cc1c(-c2ccccc2C(F)(F)F)n(CCO)cc1C(=O)Nc1ccc(S(C)(=O)=O)cc1,511.11562,[M+FA]-,15.0,val,Cc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cn(CCO)c1-c1ccccc1C(F)(F)F +489505,Cc1c(-c2ccccc2C(F)(F)F)n(CCO)cc1C(=O)Nc1ccc(S(C)(=O)=O)cc1,511.11562,[M+FA]-,20.0,val,Cc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cn(CCO)c1-c1ccccc1C(F)(F)F +489506,Cc1c(-c2ccccc2C(F)(F)F)n(CCO)cc1C(=O)Nc1ccc(S(C)(=O)=O)cc1,467.12469,[M+H]+,20.0,val,Cc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cn(CCO)c1-c1ccccc1C(F)(F)F +489507,Cc1c(-c2ccccc2C(F)(F)F)n(CCO)cc1C(=O)Nc1ccc(S(C)(=O)=O)cc1,467.12469,[M+H]+,20.0,val,Cc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cn(CCO)c1-c1ccccc1C(F)(F)F +489508,Cc1c(-c2ccccc2C(F)(F)F)n(CCO)cc1C(=O)Nc1ccc(S(C)(=O)=O)cc1,467.12469,[M+H]+,60.0,val,Cc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cn(CCO)c1-c1ccccc1C(F)(F)F +489509,Cc1c(-c2ccccc2C(F)(F)F)n(CCO)cc1C(=O)Nc1ccc(S(C)(=O)=O)cc1,467.12469,[M+H]+,30.0,val,Cc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cn(CCO)c1-c1ccccc1C(F)(F)F +489510,Cc1c(-c2ccccc2C(F)(F)F)n(CCO)cc1C(=O)Nc1ccc(S(C)(=O)=O)cc1,467.12469,[M+H]+,20.0,val,Cc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cn(CCO)c1-c1ccccc1C(F)(F)F +489511,Cc1c(-c2ccccc2C(F)(F)F)n(CCO)cc1C(=O)Nc1ccc(S(C)(=O)=O)cc1,467.12469,[M+H]+,60.0,val,Cc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cn(CCO)c1-c1ccccc1C(F)(F)F +489512,Cc1c(-c2ccccc2C(F)(F)F)n(CCO)cc1C(=O)Nc1ccc(S(C)(=O)=O)cc1,467.12469,[M+H]+,30.0,val,Cc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cn(CCO)c1-c1ccccc1C(F)(F)F +489513,Cc1c(-c2ccccc2C(F)(F)F)n(CCO)cc1C(=O)Nc1ccc(S(C)(=O)=O)cc1,467.12469,[M+H]+,20.0,val,Cc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cn(CCO)c1-c1ccccc1C(F)(F)F +489514,Cc1cccc(C2=NC3(CCN(C(=O)Nc4ccccc4C(F)(F)F)CC3)NC2=O)c1,429.15438,[M-H]-,20.0,val,Cc1cccc(C2=NC3(CCN(C(=O)Nc4ccccc4C(F)(F)F)CC3)NC2=O)c1 +489515,Cc1cccc(C2=NC3(CCN(C(=O)Nc4ccccc4C(F)(F)F)CC3)NC2=O)c1,429.15438,[M-H]-,20.0,val,Cc1cccc(C2=NC3(CCN(C(=O)Nc4ccccc4C(F)(F)F)CC3)NC2=O)c1 +489516,Cc1cccc(C2=NC3(CCN(C(=O)Nc4ccccc4C(F)(F)F)CC3)NC2=O)c1,429.15438,[M-H]-,60.0,val,Cc1cccc(C2=NC3(CCN(C(=O)Nc4ccccc4C(F)(F)F)CC3)NC2=O)c1 +489517,Cc1cccc(C2=NC3(CCN(C(=O)Nc4ccccc4C(F)(F)F)CC3)NC2=O)c1,429.15438,[M-H]-,30.0,val,Cc1cccc(C2=NC3(CCN(C(=O)Nc4ccccc4C(F)(F)F)CC3)NC2=O)c1 +489518,Cc1cccc(C2=NC3(CCN(C(=O)Nc4ccccc4C(F)(F)F)CC3)NC2=O)c1,429.15438,[M-H]-,20.0,val,Cc1cccc(C2=NC3(CCN(C(=O)Nc4ccccc4C(F)(F)F)CC3)NC2=O)c1 +489519,Cc1cccc(C2=NC3(CCN(C(=O)Nc4ccccc4C(F)(F)F)CC3)NC2=O)c1,429.15438,[M-H]-,30.0,val,Cc1cccc(C2=NC3(CCN(C(=O)Nc4ccccc4C(F)(F)F)CC3)NC2=O)c1 +489520,Cc1cccc(C2=NC3(CCN(C(=O)Nc4ccccc4C(F)(F)F)CC3)NC2=O)c1,429.15438,[M-H]-,20.0,val,Cc1cccc(C2=NC3(CCN(C(=O)Nc4ccccc4C(F)(F)F)CC3)NC2=O)c1 +489521,Cc1cccc(C2=NC3(CCN(C(=O)Nc4ccccc4C(F)(F)F)CC3)NC2=O)c1,429.15438,[M-H]-,60.0,val,Cc1cccc(C2=NC3(CCN(C(=O)Nc4ccccc4C(F)(F)F)CC3)NC2=O)c1 +489522,Cc1cccc(C2=NC3(CCN(C(=O)Nc4ccccc4C(F)(F)F)CC3)NC2=O)c1,465.13106,[M+Cl]-,20.0,val,Cc1cccc(C2=NC3(CCN(C(=O)Nc4ccccc4C(F)(F)F)CC3)NC2=O)c1 +489523,Cc1cccc(C2=NC3(CCN(C(=O)Nc4ccccc4C(F)(F)F)CC3)NC2=O)c1,465.13106,[M+Cl]-,20.0,val,Cc1cccc(C2=NC3(CCN(C(=O)Nc4ccccc4C(F)(F)F)CC3)NC2=O)c1 +489524,Cc1cccc(C2=NC3(CCN(C(=O)Nc4ccccc4C(F)(F)F)CC3)NC2=O)c1,465.13106,[M+Cl]-,60.0,val,Cc1cccc(C2=NC3(CCN(C(=O)Nc4ccccc4C(F)(F)F)CC3)NC2=O)c1 +489525,Cc1cccc(C2=NC3(CCN(C(=O)Nc4ccccc4C(F)(F)F)CC3)NC2=O)c1,465.13106,[M+Cl]-,15.0,val,Cc1cccc(C2=NC3(CCN(C(=O)Nc4ccccc4C(F)(F)F)CC3)NC2=O)c1 +489526,Cc1cccc(C2=NC3(CCN(C(=O)Nc4ccccc4C(F)(F)F)CC3)NC2=O)c1,465.13106,[M+Cl]-,20.0,val,Cc1cccc(C2=NC3(CCN(C(=O)Nc4ccccc4C(F)(F)F)CC3)NC2=O)c1 +489527,Cc1ccc(-c2ccc(=O)n(CCCNC(=O)Nc3cccc(C(F)(F)F)c3)n2)cc1,429.15438,[M-H]-,20.0,val,Cc1ccc(-c2ccc(=O)n(CCCNC(=O)Nc3cccc(C(F)(F)F)c3)n2)cc1 +489528,Cc1ccc(-c2ccc(=O)n(CCCNC(=O)Nc3cccc(C(F)(F)F)c3)n2)cc1,429.15438,[M-H]-,20.0,val,Cc1ccc(-c2ccc(=O)n(CCCNC(=O)Nc3cccc(C(F)(F)F)c3)n2)cc1 +489529,Cc1ccc(-c2ccc(=O)n(CCCNC(=O)Nc3cccc(C(F)(F)F)c3)n2)cc1,429.15438,[M-H]-,60.0,val,Cc1ccc(-c2ccc(=O)n(CCCNC(=O)Nc3cccc(C(F)(F)F)c3)n2)cc1 +489530,Cc1ccc(-c2ccc(=O)n(CCCNC(=O)Nc3cccc(C(F)(F)F)c3)n2)cc1,429.15438,[M-H]-,30.0,val,Cc1ccc(-c2ccc(=O)n(CCCNC(=O)Nc3cccc(C(F)(F)F)c3)n2)cc1 +489531,Cc1ccc(-c2ccc(=O)n(CCCNC(=O)Nc3cccc(C(F)(F)F)c3)n2)cc1,429.15438,[M-H]-,20.0,val,Cc1ccc(-c2ccc(=O)n(CCCNC(=O)Nc3cccc(C(F)(F)F)c3)n2)cc1 +489532,Cc1ccc(-c2ccc(=O)n(CCCNC(=O)Nc3cccc(C(F)(F)F)c3)n2)cc1,465.13106,[M+Cl]-,20.0,val,Cc1ccc(-c2ccc(=O)n(CCCNC(=O)Nc3cccc(C(F)(F)F)c3)n2)cc1 +489533,Cc1ccc(-c2ccc(=O)n(CCCNC(=O)Nc3cccc(C(F)(F)F)c3)n2)cc1,465.13106,[M+Cl]-,60.0,val,Cc1ccc(-c2ccc(=O)n(CCCNC(=O)Nc3cccc(C(F)(F)F)c3)n2)cc1 +489534,Cc1ccc(-c2ccc(=O)n(CCCNC(=O)Nc3cccc(C(F)(F)F)c3)n2)cc1,475.15986,[M+FA]-,20.0,val,Cc1ccc(-c2ccc(=O)n(CCCNC(=O)Nc3cccc(C(F)(F)F)c3)n2)cc1 +489535,Cc1ccc(-c2ccc(=O)n(CCCNC(=O)Nc3cccc(C(F)(F)F)c3)n2)cc1,475.15986,[M+FA]-,20.0,val,Cc1ccc(-c2ccc(=O)n(CCCNC(=O)Nc3cccc(C(F)(F)F)c3)n2)cc1 +489536,Cc1ccc(-c2ccc(=O)n(CCCNC(=O)Nc3cccc(C(F)(F)F)c3)n2)cc1,475.15986,[M+FA]-,60.0,val,Cc1ccc(-c2ccc(=O)n(CCCNC(=O)Nc3cccc(C(F)(F)F)c3)n2)cc1 +489537,Cc1ccc(-c2ccc(=O)n(CCCNC(=O)Nc3cccc(C(F)(F)F)c3)n2)cc1,475.15986,[M+FA]-,15.0,val,Cc1ccc(-c2ccc(=O)n(CCCNC(=O)Nc3cccc(C(F)(F)F)c3)n2)cc1 +489538,Cc1ccc(-c2ccc(=O)n(CCCNC(=O)Nc3cccc(C(F)(F)F)c3)n2)cc1,475.15986,[M+FA]-,20.0,val,Cc1ccc(-c2ccc(=O)n(CCCNC(=O)Nc3cccc(C(F)(F)F)c3)n2)cc1 +489539,Cc1ccc(-c2ccc(=O)n(CCCNC(=O)Nc3cccc(C(F)(F)F)c3)n2)cc1,475.15986,[M+FA]-,60.0,val,Cc1ccc(-c2ccc(=O)n(CCCNC(=O)Nc3cccc(C(F)(F)F)c3)n2)cc1 +489540,Cc1ccc(-c2ccc(=O)n(CCCNC(=O)Nc3cccc(C(F)(F)F)c3)n2)cc1,475.15986,[M+FA]-,20.0,val,Cc1ccc(-c2ccc(=O)n(CCCNC(=O)Nc3cccc(C(F)(F)F)c3)n2)cc1 +489541,Cc1ccc(-c2ccc(=O)n(CCCNC(=O)Nc3cccc(C(F)(F)F)c3)n2)cc1,475.15986,[M+FA]-,15.0,val,Cc1ccc(-c2ccc(=O)n(CCCNC(=O)Nc3cccc(C(F)(F)F)c3)n2)cc1 +489542,Cc1cccc(C2=NC3(CCN(C(=O)Nc4ccccc4C(F)(F)F)CC3)NC2=O)c1,431.16894,[M+H]+,20.0,val,Cc1cccc(C2=NC3(CCN(C(=O)Nc4ccccc4C(F)(F)F)CC3)NC2=O)c1 +489543,Cc1cccc(C2=NC3(CCN(C(=O)Nc4ccccc4C(F)(F)F)CC3)NC2=O)c1,431.16894,[M+H]+,20.0,val,Cc1cccc(C2=NC3(CCN(C(=O)Nc4ccccc4C(F)(F)F)CC3)NC2=O)c1 +489544,Cc1cccc(C2=NC3(CCN(C(=O)Nc4ccccc4C(F)(F)F)CC3)NC2=O)c1,431.16894,[M+H]+,60.0,val,Cc1cccc(C2=NC3(CCN(C(=O)Nc4ccccc4C(F)(F)F)CC3)NC2=O)c1 +489545,Cc1cccc(C2=NC3(CCN(C(=O)Nc4ccccc4C(F)(F)F)CC3)NC2=O)c1,431.16894,[M+H]+,30.0,val,Cc1cccc(C2=NC3(CCN(C(=O)Nc4ccccc4C(F)(F)F)CC3)NC2=O)c1 +489546,Cc1cccc(C2=NC3(CCN(C(=O)Nc4ccccc4C(F)(F)F)CC3)NC2=O)c1,431.16894,[M+H]+,20.0,val,Cc1cccc(C2=NC3(CCN(C(=O)Nc4ccccc4C(F)(F)F)CC3)NC2=O)c1 +489547,Cc1cccc(C2=NC3(CCN(C(=O)Nc4ccccc4C(F)(F)F)CC3)NC2=O)c1,431.16894,[M+H]+,30.0,val,Cc1cccc(C2=NC3(CCN(C(=O)Nc4ccccc4C(F)(F)F)CC3)NC2=O)c1 +489548,Cc1cccc(C2=NC3(CCN(C(=O)Nc4ccccc4C(F)(F)F)CC3)NC2=O)c1,431.16894,[M+H]+,20.0,val,Cc1cccc(C2=NC3(CCN(C(=O)Nc4ccccc4C(F)(F)F)CC3)NC2=O)c1 +489549,Cc1cccc(C2=NC3(CCN(C(=O)Nc4ccccc4C(F)(F)F)CC3)NC2=O)c1,431.16894,[M+H]+,60.0,val,Cc1cccc(C2=NC3(CCN(C(=O)Nc4ccccc4C(F)(F)F)CC3)NC2=O)c1 +489550,Cc1ccc(-c2ccc(=O)n(CCCNC(=O)Nc3cccc(C(F)(F)F)c3)n2)cc1,431.16894,[M+H]+,20.0,val,Cc1ccc(-c2ccc(=O)n(CCCNC(=O)Nc3cccc(C(F)(F)F)c3)n2)cc1 +489551,Cc1ccc(-c2ccc(=O)n(CCCNC(=O)Nc3cccc(C(F)(F)F)c3)n2)cc1,431.16894,[M+H]+,20.0,val,Cc1ccc(-c2ccc(=O)n(CCCNC(=O)Nc3cccc(C(F)(F)F)c3)n2)cc1 +489552,Cc1ccc(-c2ccc(=O)n(CCCNC(=O)Nc3cccc(C(F)(F)F)c3)n2)cc1,431.16894,[M+H]+,60.0,val,Cc1ccc(-c2ccc(=O)n(CCCNC(=O)Nc3cccc(C(F)(F)F)c3)n2)cc1 +489553,Cc1ccc(-c2ccc(=O)n(CCCNC(=O)Nc3cccc(C(F)(F)F)c3)n2)cc1,431.16894,[M+H]+,15.0,val,Cc1ccc(-c2ccc(=O)n(CCCNC(=O)Nc3cccc(C(F)(F)F)c3)n2)cc1 +489554,Cc1ccc(-c2ccc(=O)n(CCCNC(=O)Nc3cccc(C(F)(F)F)c3)n2)cc1,431.16894,[M+H]+,20.0,val,Cc1ccc(-c2ccc(=O)n(CCCNC(=O)Nc3cccc(C(F)(F)F)c3)n2)cc1 +489555,Cc1ccc(-c2ccc(=O)n(CCCNC(=O)Nc3cccc(C(F)(F)F)c3)n2)cc1,431.16894,[M+H]+,20.0,val,Cc1ccc(-c2ccc(=O)n(CCCNC(=O)Nc3cccc(C(F)(F)F)c3)n2)cc1 +489556,Cc1ccc(-c2ccc(=O)n(CCCNC(=O)Nc3cccc(C(F)(F)F)c3)n2)cc1,431.16894,[M+H]+,15.0,val,Cc1ccc(-c2ccc(=O)n(CCCNC(=O)Nc3cccc(C(F)(F)F)c3)n2)cc1 +489557,Cc1ccc(-c2ccc(=O)n(CCCNC(=O)Nc3cccc(C(F)(F)F)c3)n2)cc1,431.16894,[M+H]+,60.0,val,Cc1ccc(-c2ccc(=O)n(CCCNC(=O)Nc3cccc(C(F)(F)F)c3)n2)cc1 +489558,O=C(NCc1ccco1)c1n[nH]c(C2CCN(C(=O)c3cc(C(F)(F)F)ccc3)CC2)c1,445.1493,[M-H]-,20.0,val,O=C(NCc1ccco1)c1cc(C2CCN(C(=O)c3cccc(C(F)(F)F)c3)CC2)[nH]n1 +489559,O=C(NCc1ccco1)c1n[nH]c(C2CCN(C(=O)c3cc(C(F)(F)F)ccc3)CC2)c1,445.1493,[M-H]-,20.0,val,O=C(NCc1ccco1)c1cc(C2CCN(C(=O)c3cccc(C(F)(F)F)c3)CC2)[nH]n1 +489560,O=C(NCc1ccco1)c1n[nH]c(C2CCN(C(=O)c3cc(C(F)(F)F)ccc3)CC2)c1,445.1493,[M-H]-,60.0,val,O=C(NCc1ccco1)c1cc(C2CCN(C(=O)c3cccc(C(F)(F)F)c3)CC2)[nH]n1 +489561,O=C(NCc1ccco1)c1n[nH]c(C2CCN(C(=O)c3cc(C(F)(F)F)ccc3)CC2)c1,445.1493,[M-H]-,20.0,val,O=C(NCc1ccco1)c1cc(C2CCN(C(=O)c3cccc(C(F)(F)F)c3)CC2)[nH]n1 +489562,O=C(NCc1ccco1)c1n[nH]c(C2CCN(C(=O)c3cc(C(F)(F)F)ccc3)CC2)c1,445.1493,[M-H]-,45.0,val,O=C(NCc1ccco1)c1cc(C2CCN(C(=O)c3cccc(C(F)(F)F)c3)CC2)[nH]n1 +489563,O=C(NCc1ccco1)c1n[nH]c(C2CCN(C(=O)c3cc(C(F)(F)F)ccc3)CC2)c1,445.1493,[M-H]-,60.0,val,O=C(NCc1ccco1)c1cc(C2CCN(C(=O)c3cccc(C(F)(F)F)c3)CC2)[nH]n1 +489564,O=C(NCc1ccco1)c1n[nH]c(C2CCN(C(=O)c3cc(C(F)(F)F)ccc3)CC2)c1,445.1493,[M-H]-,20.0,val,O=C(NCc1ccco1)c1cc(C2CCN(C(=O)c3cccc(C(F)(F)F)c3)CC2)[nH]n1 +489565,O=C(NCc1ccco1)c1n[nH]c(C2CCN(C(=O)c3cc(C(F)(F)F)ccc3)CC2)c1,445.1493,[M-H]-,45.0,val,O=C(NCc1ccco1)c1cc(C2CCN(C(=O)c3cccc(C(F)(F)F)c3)CC2)[nH]n1 +489566,O=C(NCc1ccco1)c1n[nH]c(C2CCN(C(=O)c3cc(C(F)(F)F)ccc3)CC2)c1,481.12598,[M+Cl]-,20.0,val,O=C(NCc1ccco1)c1cc(C2CCN(C(=O)c3cccc(C(F)(F)F)c3)CC2)[nH]n1 +489567,O=C(NCc1ccco1)c1n[nH]c(C2CCN(C(=O)c3cc(C(F)(F)F)ccc3)CC2)c1,481.12598,[M+Cl]-,20.0,val,O=C(NCc1ccco1)c1cc(C2CCN(C(=O)c3cccc(C(F)(F)F)c3)CC2)[nH]n1 +489568,O=C(NCc1ccco1)c1n[nH]c(C2CCN(C(=O)c3cc(C(F)(F)F)ccc3)CC2)c1,481.12598,[M+Cl]-,60.0,val,O=C(NCc1ccco1)c1cc(C2CCN(C(=O)c3cccc(C(F)(F)F)c3)CC2)[nH]n1 +489569,O=C(NCc1ccco1)c1n[nH]c(C2CCN(C(=O)c3cc(C(F)(F)F)ccc3)CC2)c1,481.12598,[M+Cl]-,15.0,val,O=C(NCc1ccco1)c1cc(C2CCN(C(=O)c3cccc(C(F)(F)F)c3)CC2)[nH]n1 +489570,O=C(NCc1ccco1)c1n[nH]c(C2CCN(C(=O)c3cc(C(F)(F)F)ccc3)CC2)c1,491.15478,[M+FA]-,15.0,val,O=C(NCc1ccco1)c1cc(C2CCN(C(=O)c3cccc(C(F)(F)F)c3)CC2)[nH]n1 +489571,O=C(NCc1ccco1)c1n[nH]c(C2CCN(C(=O)c3cc(C(F)(F)F)ccc3)CC2)c1,491.15478,[M+FA]-,15.0,val,O=C(NCc1ccco1)c1cc(C2CCN(C(=O)c3cccc(C(F)(F)F)c3)CC2)[nH]n1 +489572,O=C(NCc1ccco1)c1n[nH]c(C2CCN(C(=O)c3cc(C(F)(F)F)ccc3)CC2)c1,491.15478,[M+FA]-,60.0,val,O=C(NCc1ccco1)c1cc(C2CCN(C(=O)c3cccc(C(F)(F)F)c3)CC2)[nH]n1 +489573,O=C(NCc1ccco1)c1n[nH]c(C2CCN(C(=O)c3cc(C(F)(F)F)ccc3)CC2)c1,491.15478,[M+FA]-,20.0,val,O=C(NCc1ccco1)c1cc(C2CCN(C(=O)c3cccc(C(F)(F)F)c3)CC2)[nH]n1 +489574,O=C(NCc1ccco1)c1n[nH]c(C2CCN(C(=O)c3cc(C(F)(F)F)ccc3)CC2)c1,491.15478,[M+FA]-,15.0,val,O=C(NCc1ccco1)c1cc(C2CCN(C(=O)c3cccc(C(F)(F)F)c3)CC2)[nH]n1 +489575,O=C(NCc1ccco1)c1n[nH]c(C2CCN(C(=O)c3cc(C(F)(F)F)ccc3)CC2)c1,447.16385,[M+H]+,20.0,val,O=C(NCc1ccco1)c1cc(C2CCN(C(=O)c3cccc(C(F)(F)F)c3)CC2)[nH]n1 +489576,O=C(NCc1ccco1)c1n[nH]c(C2CCN(C(=O)c3cc(C(F)(F)F)ccc3)CC2)c1,447.16385,[M+H]+,20.0,val,O=C(NCc1ccco1)c1cc(C2CCN(C(=O)c3cccc(C(F)(F)F)c3)CC2)[nH]n1 +489577,O=C(NCc1ccco1)c1n[nH]c(C2CCN(C(=O)c3cc(C(F)(F)F)ccc3)CC2)c1,447.16385,[M+H]+,60.0,val,O=C(NCc1ccco1)c1cc(C2CCN(C(=O)c3cccc(C(F)(F)F)c3)CC2)[nH]n1 +489578,O=C(NCc1ccco1)c1n[nH]c(C2CCN(C(=O)c3cc(C(F)(F)F)ccc3)CC2)c1,447.16385,[M+H]+,15.0,val,O=C(NCc1ccco1)c1cc(C2CCN(C(=O)c3cccc(C(F)(F)F)c3)CC2)[nH]n1 +489579,O=C(NCc1ccco1)c1n[nH]c(C2CCN(C(=O)c3cc(C(F)(F)F)ccc3)CC2)c1,447.16385,[M+H]+,20.0,val,O=C(NCc1ccco1)c1cc(C2CCN(C(=O)c3cccc(C(F)(F)F)c3)CC2)[nH]n1 +489580,CCOc1ccc(-c2ccc(=O)n(CCNC(=O)Nc3ccc(C(F)(F)F)cc3)n2)cc1,445.1493,[M-H]-,20.0,val,CCOc1ccc(-c2ccc(=O)n(CCNC(=O)Nc3ccc(C(F)(F)F)cc3)n2)cc1 +489581,CCOc1ccc(-c2ccc(=O)n(CCNC(=O)Nc3ccc(C(F)(F)F)cc3)n2)cc1,445.1493,[M-H]-,20.0,val,CCOc1ccc(-c2ccc(=O)n(CCNC(=O)Nc3ccc(C(F)(F)F)cc3)n2)cc1 +489582,CCOc1ccc(-c2ccc(=O)n(CCNC(=O)Nc3ccc(C(F)(F)F)cc3)n2)cc1,445.1493,[M-H]-,60.0,val,CCOc1ccc(-c2ccc(=O)n(CCNC(=O)Nc3ccc(C(F)(F)F)cc3)n2)cc1 +489583,CCOc1ccc(-c2ccc(=O)n(CCNC(=O)Nc3ccc(C(F)(F)F)cc3)n2)cc1,445.1493,[M-H]-,30.0,val,CCOc1ccc(-c2ccc(=O)n(CCNC(=O)Nc3ccc(C(F)(F)F)cc3)n2)cc1 +489584,CCOc1ccc(-c2ccc(=O)n(CCNC(=O)Nc3ccc(C(F)(F)F)cc3)n2)cc1,445.1493,[M-H]-,20.0,val,CCOc1ccc(-c2ccc(=O)n(CCNC(=O)Nc3ccc(C(F)(F)F)cc3)n2)cc1 +489585,CCOc1ccc(-c2ccc(=O)n(CCNC(=O)Nc3ccc(C(F)(F)F)cc3)n2)cc1,491.15478,[M+FA]-,20.0,val,CCOc1ccc(-c2ccc(=O)n(CCNC(=O)Nc3ccc(C(F)(F)F)cc3)n2)cc1 +489586,CCOc1ccc(-c2ccc(=O)n(CCNC(=O)Nc3ccc(C(F)(F)F)cc3)n2)cc1,491.15478,[M+FA]-,20.0,val,CCOc1ccc(-c2ccc(=O)n(CCNC(=O)Nc3ccc(C(F)(F)F)cc3)n2)cc1 +489587,CCOc1ccc(-c2ccc(=O)n(CCNC(=O)Nc3ccc(C(F)(F)F)cc3)n2)cc1,491.15478,[M+FA]-,60.0,val,CCOc1ccc(-c2ccc(=O)n(CCNC(=O)Nc3ccc(C(F)(F)F)cc3)n2)cc1 +489588,CCOc1ccc(-c2ccc(=O)n(CCNC(=O)Nc3ccc(C(F)(F)F)cc3)n2)cc1,491.15478,[M+FA]-,15.0,val,CCOc1ccc(-c2ccc(=O)n(CCNC(=O)Nc3ccc(C(F)(F)F)cc3)n2)cc1 +489589,CCOc1ccc(-c2ccc(=O)n(CCNC(=O)Nc3ccc(C(F)(F)F)cc3)n2)cc1,491.15478,[M+FA]-,20.0,val,CCOc1ccc(-c2ccc(=O)n(CCNC(=O)Nc3ccc(C(F)(F)F)cc3)n2)cc1 +489590,CCOc1ccc(-c2ccc(=O)n(CCNC(=O)Nc3ccc(C(F)(F)F)cc3)n2)cc1,491.15478,[M+FA]-,60.0,val,CCOc1ccc(-c2ccc(=O)n(CCNC(=O)Nc3ccc(C(F)(F)F)cc3)n2)cc1 +489591,CCOc1ccc(-c2ccc(=O)n(CCNC(=O)Nc3ccc(C(F)(F)F)cc3)n2)cc1,491.15478,[M+FA]-,20.0,val,CCOc1ccc(-c2ccc(=O)n(CCNC(=O)Nc3ccc(C(F)(F)F)cc3)n2)cc1 +489592,CCOc1ccc(-c2ccc(=O)n(CCNC(=O)Nc3ccc(C(F)(F)F)cc3)n2)cc1,491.15478,[M+FA]-,15.0,val,CCOc1ccc(-c2ccc(=O)n(CCNC(=O)Nc3ccc(C(F)(F)F)cc3)n2)cc1 +489593,COc1ccc(C(F)(F)F)cc1NC(=O)C1CCCN(c2ccc(-c3ccco3)nn2)C1,445.1493,[M-H]-,20.0,val,COc1ccc(C(F)(F)F)cc1NC(=O)C1CCCN(c2ccc(-c3ccco3)nn2)C1 +489594,COc1ccc(C(F)(F)F)cc1NC(=O)C1CCCN(c2ccc(-c3ccco3)nn2)C1,445.1493,[M-H]-,20.0,val,COc1ccc(C(F)(F)F)cc1NC(=O)C1CCCN(c2ccc(-c3ccco3)nn2)C1 +489595,COc1ccc(C(F)(F)F)cc1NC(=O)C1CCCN(c2ccc(-c3ccco3)nn2)C1,445.1493,[M-H]-,45.0,val,COc1ccc(C(F)(F)F)cc1NC(=O)C1CCCN(c2ccc(-c3ccco3)nn2)C1 +489596,COc1ccc(C(F)(F)F)cc1NC(=O)C1CCCN(c2ccc(-c3ccco3)nn2)C1,445.1493,[M-H]-,60.0,val,COc1ccc(C(F)(F)F)cc1NC(=O)C1CCCN(c2ccc(-c3ccco3)nn2)C1 +489597,COc1ccc(C(F)(F)F)cc1NC(=O)C1CCCN(c2ccc(-c3ccco3)nn2)C1,445.1493,[M-H]-,20.0,val,COc1ccc(C(F)(F)F)cc1NC(=O)C1CCCN(c2ccc(-c3ccco3)nn2)C1 +489598,COc1ccc(C(F)(F)F)cc1NC(=O)C1CCCN(c2ccc(-c3ccco3)nn2)C1,445.1493,[M-H]-,45.0,val,COc1ccc(C(F)(F)F)cc1NC(=O)C1CCCN(c2ccc(-c3ccco3)nn2)C1 +489599,COc1ccc(C(F)(F)F)cc1NC(=O)C1CCCN(c2ccc(-c3ccco3)nn2)C1,445.1493,[M-H]-,60.0,val,COc1ccc(C(F)(F)F)cc1NC(=O)C1CCCN(c2ccc(-c3ccco3)nn2)C1 +489600,COc1ccc(C(F)(F)F)cc1NC(=O)C1CCCN(c2ccc(-c3ccco3)nn2)C1,445.1493,[M-H]-,20.0,val,COc1ccc(C(F)(F)F)cc1NC(=O)C1CCCN(c2ccc(-c3ccco3)nn2)C1 +489601,COc1ccc(C(F)(F)F)cc1NC(=O)C1CCCN(c2ccc(-c3ccco3)nn2)C1,481.12598,[M+Cl]-,20.0,val,COc1ccc(C(F)(F)F)cc1NC(=O)C1CCCN(c2ccc(-c3ccco3)nn2)C1 +489602,COc1ccc(C(F)(F)F)cc1NC(=O)C1CCCN(c2ccc(-c3ccco3)nn2)C1,481.12598,[M+Cl]-,20.0,val,COc1ccc(C(F)(F)F)cc1NC(=O)C1CCCN(c2ccc(-c3ccco3)nn2)C1 +489603,COc1ccc(C(F)(F)F)cc1NC(=O)C1CCCN(c2ccc(-c3ccco3)nn2)C1,481.12598,[M+Cl]-,60.0,val,COc1ccc(C(F)(F)F)cc1NC(=O)C1CCCN(c2ccc(-c3ccco3)nn2)C1 +489604,COc1ccc(C(F)(F)F)cc1NC(=O)C1CCCN(c2ccc(-c3ccco3)nn2)C1,491.15478,[M+FA]-,20.0,val,COc1ccc(C(F)(F)F)cc1NC(=O)C1CCCN(c2ccc(-c3ccco3)nn2)C1 +489605,COc1ccc(C(F)(F)F)cc1NC(=O)C1CCCN(c2ccc(-c3ccco3)nn2)C1,491.15478,[M+FA]-,20.0,val,COc1ccc(C(F)(F)F)cc1NC(=O)C1CCCN(c2ccc(-c3ccco3)nn2)C1 +489606,COc1ccc(C(F)(F)F)cc1NC(=O)C1CCCN(c2ccc(-c3ccco3)nn2)C1,491.15478,[M+FA]-,60.0,val,COc1ccc(C(F)(F)F)cc1NC(=O)C1CCCN(c2ccc(-c3ccco3)nn2)C1 +489607,COc1ccc(C(F)(F)F)cc1NC(=O)C1CCCN(c2ccc(-c3ccco3)nn2)C1,491.15478,[M+FA]-,30.0,val,COc1ccc(C(F)(F)F)cc1NC(=O)C1CCCN(c2ccc(-c3ccco3)nn2)C1 +489608,COc1ccc(C(F)(F)F)cc1NC(=O)C1CCCN(c2ccc(-c3ccco3)nn2)C1,491.15478,[M+FA]-,20.0,val,COc1ccc(C(F)(F)F)cc1NC(=O)C1CCCN(c2ccc(-c3ccco3)nn2)C1 +489609,CCOc1ccc(-c2ccc(=O)n(CCNC(=O)Nc3ccc(C(F)(F)F)cc3)n2)cc1,447.16385,[M+H]+,20.0,val,CCOc1ccc(-c2ccc(=O)n(CCNC(=O)Nc3ccc(C(F)(F)F)cc3)n2)cc1 +489610,CCOc1ccc(-c2ccc(=O)n(CCNC(=O)Nc3ccc(C(F)(F)F)cc3)n2)cc1,447.16385,[M+H]+,20.0,val,CCOc1ccc(-c2ccc(=O)n(CCNC(=O)Nc3ccc(C(F)(F)F)cc3)n2)cc1 +489611,CCOc1ccc(-c2ccc(=O)n(CCNC(=O)Nc3ccc(C(F)(F)F)cc3)n2)cc1,447.16385,[M+H]+,60.0,val,CCOc1ccc(-c2ccc(=O)n(CCNC(=O)Nc3ccc(C(F)(F)F)cc3)n2)cc1 +489612,CCOc1ccc(-c2ccc(=O)n(CCNC(=O)Nc3ccc(C(F)(F)F)cc3)n2)cc1,447.16385,[M+H]+,15.0,val,CCOc1ccc(-c2ccc(=O)n(CCNC(=O)Nc3ccc(C(F)(F)F)cc3)n2)cc1 +489613,CCOc1ccc(-c2ccc(=O)n(CCNC(=O)Nc3ccc(C(F)(F)F)cc3)n2)cc1,447.16385,[M+H]+,20.0,val,CCOc1ccc(-c2ccc(=O)n(CCNC(=O)Nc3ccc(C(F)(F)F)cc3)n2)cc1 +489614,CCOc1ccc(-c2ccc(=O)n(CCNC(=O)Nc3ccc(C(F)(F)F)cc3)n2)cc1,447.16385,[M+H]+,15.0,val,CCOc1ccc(-c2ccc(=O)n(CCNC(=O)Nc3ccc(C(F)(F)F)cc3)n2)cc1 +489615,CCOc1ccc(-c2ccc(=O)n(CCNC(=O)Nc3ccc(C(F)(F)F)cc3)n2)cc1,447.16385,[M+H]+,20.0,val,CCOc1ccc(-c2ccc(=O)n(CCNC(=O)Nc3ccc(C(F)(F)F)cc3)n2)cc1 +489616,CCOc1ccc(-c2ccc(=O)n(CCNC(=O)Nc3ccc(C(F)(F)F)cc3)n2)cc1,447.16385,[M+H]+,60.0,val,CCOc1ccc(-c2ccc(=O)n(CCNC(=O)Nc3ccc(C(F)(F)F)cc3)n2)cc1 +489617,COc1ccc(C(F)(F)F)cc1NC(=O)C1CCCN(c2ccc(-c3ccco3)nn2)C1,447.16385,[M+H]+,20.0,val,COc1ccc(C(F)(F)F)cc1NC(=O)C1CCCN(c2ccc(-c3ccco3)nn2)C1 +489618,COc1ccc(C(F)(F)F)cc1NC(=O)C1CCCN(c2ccc(-c3ccco3)nn2)C1,447.16385,[M+H]+,20.0,val,COc1ccc(C(F)(F)F)cc1NC(=O)C1CCCN(c2ccc(-c3ccco3)nn2)C1 +489619,COc1ccc(C(F)(F)F)cc1NC(=O)C1CCCN(c2ccc(-c3ccco3)nn2)C1,447.16385,[M+H]+,60.0,val,COc1ccc(C(F)(F)F)cc1NC(=O)C1CCCN(c2ccc(-c3ccco3)nn2)C1 +489620,COc1ccc(C(F)(F)F)cc1NC(=O)C1CCCN(c2ccc(-c3ccco3)nn2)C1,447.16385,[M+H]+,30.0,val,COc1ccc(C(F)(F)F)cc1NC(=O)C1CCCN(c2ccc(-c3ccco3)nn2)C1 +489621,COc1ccc(C(F)(F)F)cc1NC(=O)C1CCCN(c2ccc(-c3ccco3)nn2)C1,447.16385,[M+H]+,20.0,val,COc1ccc(C(F)(F)F)cc1NC(=O)C1CCCN(c2ccc(-c3ccco3)nn2)C1 +489622,COc1ccc(C(F)(F)F)cc1NC(=O)C1CCCN(c2ccc(-c3ccco3)nn2)C1,447.16385,[M+H]+,30.0,val,COc1ccc(C(F)(F)F)cc1NC(=O)C1CCCN(c2ccc(-c3ccco3)nn2)C1 +489623,COc1ccc(C(F)(F)F)cc1NC(=O)C1CCCN(c2ccc(-c3ccco3)nn2)C1,447.16385,[M+H]+,20.0,val,COc1ccc(C(F)(F)F)cc1NC(=O)C1CCCN(c2ccc(-c3ccco3)nn2)C1 +489624,COc1ccc(C(F)(F)F)cc1NC(=O)C1CCCN(c2ccc(-c3ccco3)nn2)C1,447.16385,[M+H]+,60.0,val,COc1ccc(C(F)(F)F)cc1NC(=O)C1CCCN(c2ccc(-c3ccco3)nn2)C1 +489625,CCOC(=O)COc1cc(-c2ccc(F)cc2)nc2ccc(NC(=O)COC)cc12,411.13617,[M-H]-,20.0,val,CCOC(=O)COc1cc(-c2ccc(F)cc2)nc2ccc(NC(=O)COC)cc12 +489626,CCOC(=O)COc1cc(-c2ccc(F)cc2)nc2ccc(NC(=O)COC)cc12,411.13617,[M-H]-,20.0,val,CCOC(=O)COc1cc(-c2ccc(F)cc2)nc2ccc(NC(=O)COC)cc12 +489627,CCOC(=O)COc1cc(-c2ccc(F)cc2)nc2ccc(NC(=O)COC)cc12,411.13617,[M-H]-,60.0,val,CCOC(=O)COc1cc(-c2ccc(F)cc2)nc2ccc(NC(=O)COC)cc12 +489628,CCOC(=O)COc1cc(-c2ccc(F)cc2)nc2ccc(NC(=O)COC)cc12,411.13617,[M-H]-,30.0,val,CCOC(=O)COc1cc(-c2ccc(F)cc2)nc2ccc(NC(=O)COC)cc12 +489629,CCOC(=O)COc1cc(-c2ccc(F)cc2)nc2ccc(NC(=O)COC)cc12,411.13617,[M-H]-,20.0,val,CCOC(=O)COc1cc(-c2ccc(F)cc2)nc2ccc(NC(=O)COC)cc12 +489630,CCOC(=O)COc1cc(-c2ccc(F)cc2)nc2ccc(NC(=O)COC)cc12,457.14165,[M+FA]-,20.0,val,CCOC(=O)COc1cc(-c2ccc(F)cc2)nc2ccc(NC(=O)COC)cc12 +489631,CCOC(=O)COc1cc(-c2ccc(F)cc2)nc2ccc(NC(=O)COC)cc12,457.14165,[M+FA]-,20.0,val,CCOC(=O)COc1cc(-c2ccc(F)cc2)nc2ccc(NC(=O)COC)cc12 +489632,CCOC(=O)COc1cc(-c2ccc(F)cc2)nc2ccc(NC(=O)COC)cc12,457.14165,[M+FA]-,60.0,val,CCOC(=O)COc1cc(-c2ccc(F)cc2)nc2ccc(NC(=O)COC)cc12 +489633,CCOC(=O)COc1cc(-c2ccc(F)cc2)nc2ccc(NC(=O)COC)cc12,457.14165,[M+FA]-,20.0,val,CCOC(=O)COc1cc(-c2ccc(F)cc2)nc2ccc(NC(=O)COC)cc12 +489634,CCOC(=O)COc1cc(-c2ccc(F)cc2)nc2ccc(NC(=O)COC)cc12,413.15073,[M+H]+,20.0,val,CCOC(=O)COc1cc(-c2ccc(F)cc2)nc2ccc(NC(=O)COC)cc12 +489635,CCOC(=O)COc1cc(-c2ccc(F)cc2)nc2ccc(NC(=O)COC)cc12,413.15073,[M+H]+,20.0,val,CCOC(=O)COc1cc(-c2ccc(F)cc2)nc2ccc(NC(=O)COC)cc12 +489636,CCOC(=O)COc1cc(-c2ccc(F)cc2)nc2ccc(NC(=O)COC)cc12,413.15073,[M+H]+,45.0,val,CCOC(=O)COc1cc(-c2ccc(F)cc2)nc2ccc(NC(=O)COC)cc12 +489637,CCOC(=O)COc1cc(-c2ccc(F)cc2)nc2ccc(NC(=O)COC)cc12,413.15073,[M+H]+,60.0,val,CCOC(=O)COc1cc(-c2ccc(F)cc2)nc2ccc(NC(=O)COC)cc12 +489638,CCOC(=O)COc1cc(-c2ccc(F)cc2)nc2ccc(NC(=O)COC)cc12,413.15073,[M+H]+,20.0,val,CCOC(=O)COc1cc(-c2ccc(F)cc2)nc2ccc(NC(=O)COC)cc12 +489639,CCOC(=O)COc1cc(-c2ccc(F)cc2)nc2ccc(NC(=O)COC)cc12,413.15073,[M+H]+,60.0,val,CCOC(=O)COc1cc(-c2ccc(F)cc2)nc2ccc(NC(=O)COC)cc12 +489640,CCOC(=O)COc1cc(-c2ccc(F)cc2)nc2ccc(NC(=O)COC)cc12,413.15073,[M+H]+,45.0,val,CCOC(=O)COc1cc(-c2ccc(F)cc2)nc2ccc(NC(=O)COC)cc12 +489641,CCOC(=O)COc1cc(-c2ccc(F)cc2)nc2ccc(NC(=O)COC)cc12,413.15073,[M+H]+,20.0,val,CCOC(=O)COc1cc(-c2ccc(F)cc2)nc2ccc(NC(=O)COC)cc12 +489642,Cc1c(C(=O)CSc2n[nH]c(COc3ccccc3)n2)c(=O)n(-c2ccccc2)n1C,434.12923,[M-H]-,20.0,val,Cc1c(C(=O)CSc2n[nH]c(COc3ccccc3)n2)c(=O)n(-c2ccccc2)n1C +489643,Cc1c(C(=O)CSc2n[nH]c(COc3ccccc3)n2)c(=O)n(-c2ccccc2)n1C,434.12923,[M-H]-,20.0,val,Cc1c(C(=O)CSc2n[nH]c(COc3ccccc3)n2)c(=O)n(-c2ccccc2)n1C +489644,Cc1c(C(=O)CSc2n[nH]c(COc3ccccc3)n2)c(=O)n(-c2ccccc2)n1C,434.12923,[M-H]-,60.0,val,Cc1c(C(=O)CSc2n[nH]c(COc3ccccc3)n2)c(=O)n(-c2ccccc2)n1C +489645,Cc1c(C(=O)CSc2n[nH]c(COc3ccccc3)n2)c(=O)n(-c2ccccc2)n1C,434.12923,[M-H]-,30.0,val,Cc1c(C(=O)CSc2n[nH]c(COc3ccccc3)n2)c(=O)n(-c2ccccc2)n1C +489646,Cc1c(C(=O)CSc2n[nH]c(COc3ccccc3)n2)c(=O)n(-c2ccccc2)n1C,434.12923,[M-H]-,20.0,val,Cc1c(C(=O)CSc2n[nH]c(COc3ccccc3)n2)c(=O)n(-c2ccccc2)n1C +489647,Cc1c(C(=O)CSc2n[nH]c(COc3ccccc3)n2)c(=O)n(-c2ccccc2)n1C,434.12923,[M-H]-,30.0,val,Cc1c(C(=O)CSc2n[nH]c(COc3ccccc3)n2)c(=O)n(-c2ccccc2)n1C +489648,Cc1c(C(=O)CSc2n[nH]c(COc3ccccc3)n2)c(=O)n(-c2ccccc2)n1C,434.12923,[M-H]-,60.0,val,Cc1c(C(=O)CSc2n[nH]c(COc3ccccc3)n2)c(=O)n(-c2ccccc2)n1C +489649,Cc1c(C(=O)CSc2n[nH]c(COc3ccccc3)n2)c(=O)n(-c2ccccc2)n1C,434.12923,[M-H]-,20.0,val,Cc1c(C(=O)CSc2n[nH]c(COc3ccccc3)n2)c(=O)n(-c2ccccc2)n1C +489650,Cc1c(C(=O)CSc2n[nH]c(COc3ccccc3)n2)c(=O)n(-c2ccccc2)n1C,436.14379,[M+H]+,20.0,val,Cc1c(C(=O)CSc2n[nH]c(COc3ccccc3)n2)c(=O)n(-c2ccccc2)n1C +489651,Cc1c(C(=O)CSc2n[nH]c(COc3ccccc3)n2)c(=O)n(-c2ccccc2)n1C,436.14379,[M+H]+,20.0,val,Cc1c(C(=O)CSc2n[nH]c(COc3ccccc3)n2)c(=O)n(-c2ccccc2)n1C +489652,Cc1c(C(=O)CSc2n[nH]c(COc3ccccc3)n2)c(=O)n(-c2ccccc2)n1C,436.14379,[M+H]+,60.0,val,Cc1c(C(=O)CSc2n[nH]c(COc3ccccc3)n2)c(=O)n(-c2ccccc2)n1C +489653,Cc1c(C(=O)CSc2n[nH]c(COc3ccccc3)n2)c(=O)n(-c2ccccc2)n1C,436.14379,[M+H]+,30.0,val,Cc1c(C(=O)CSc2n[nH]c(COc3ccccc3)n2)c(=O)n(-c2ccccc2)n1C +489654,Cc1c(C(=O)CSc2n[nH]c(COc3ccccc3)n2)c(=O)n(-c2ccccc2)n1C,436.14379,[M+H]+,20.0,val,Cc1c(C(=O)CSc2n[nH]c(COc3ccccc3)n2)c(=O)n(-c2ccccc2)n1C +489655,Cc1c(C(=O)CSc2n[nH]c(COc3ccccc3)n2)c(=O)n(-c2ccccc2)n1C,436.14379,[M+H]+,30.0,val,Cc1c(C(=O)CSc2n[nH]c(COc3ccccc3)n2)c(=O)n(-c2ccccc2)n1C +489656,Cc1c(C(=O)CSc2n[nH]c(COc3ccccc3)n2)c(=O)n(-c2ccccc2)n1C,436.14379,[M+H]+,20.0,val,Cc1c(C(=O)CSc2n[nH]c(COc3ccccc3)n2)c(=O)n(-c2ccccc2)n1C +489657,Cc1c(C(=O)CSc2n[nH]c(COc3ccccc3)n2)c(=O)n(-c2ccccc2)n1C,436.14379,[M+H]+,60.0,val,Cc1c(C(=O)CSc2n[nH]c(COc3ccccc3)n2)c(=O)n(-c2ccccc2)n1C +489658,Cc1c(NC(=O)CSc2nnc(Cc3ccccc3)o2)c(=O)n(-c2ccccc2)n1C,436.14379,[M+H]+,20.0,val,Cc1c(NC(=O)CSc2nnc(Cc3ccccc3)o2)c(=O)n(-c2ccccc2)n1C +489659,Cc1c(NC(=O)CSc2nnc(Cc3ccccc3)o2)c(=O)n(-c2ccccc2)n1C,436.14379,[M+H]+,20.0,val,Cc1c(NC(=O)CSc2nnc(Cc3ccccc3)o2)c(=O)n(-c2ccccc2)n1C +489660,Cc1c(NC(=O)CSc2nnc(Cc3ccccc3)o2)c(=O)n(-c2ccccc2)n1C,436.14379,[M+H]+,60.0,val,Cc1c(NC(=O)CSc2nnc(Cc3ccccc3)o2)c(=O)n(-c2ccccc2)n1C +489661,Cc1c(NC(=O)CSc2nnc(Cc3ccccc3)o2)c(=O)n(-c2ccccc2)n1C,436.14379,[M+H]+,30.0,val,Cc1c(NC(=O)CSc2nnc(Cc3ccccc3)o2)c(=O)n(-c2ccccc2)n1C +489662,Cc1c(NC(=O)CSc2nnc(Cc3ccccc3)o2)c(=O)n(-c2ccccc2)n1C,436.14379,[M+H]+,20.0,val,Cc1c(NC(=O)CSc2nnc(Cc3ccccc3)o2)c(=O)n(-c2ccccc2)n1C +489663,Cc1c(NC(=O)CSc2nnc(Cc3ccccc3)o2)c(=O)n(-c2ccccc2)n1C,436.14379,[M+H]+,30.0,val,Cc1c(NC(=O)CSc2nnc(Cc3ccccc3)o2)c(=O)n(-c2ccccc2)n1C +489664,Cc1c(NC(=O)CSc2nnc(Cc3ccccc3)o2)c(=O)n(-c2ccccc2)n1C,436.14379,[M+H]+,20.0,val,Cc1c(NC(=O)CSc2nnc(Cc3ccccc3)o2)c(=O)n(-c2ccccc2)n1C +489665,Cc1c(NC(=O)CSc2nnc(Cc3ccccc3)o2)c(=O)n(-c2ccccc2)n1C,436.14379,[M+H]+,60.0,val,Cc1c(NC(=O)CSc2nnc(Cc3ccccc3)o2)c(=O)n(-c2ccccc2)n1C +489666,CC1(NC(=O)COc2cc3c(cc2)c(-c2ccccc2)cc(=O)o3)CCS(=O)(=O)C1,426.10168,[M-H]-,20.0,val,CC1(NC(=O)COc2ccc3c(-c4ccccc4)cc(=O)oc3c2)CCS(=O)(=O)C1 +489667,CC1(NC(=O)COc2cc3c(cc2)c(-c2ccccc2)cc(=O)o3)CCS(=O)(=O)C1,426.10168,[M-H]-,20.0,val,CC1(NC(=O)COc2ccc3c(-c4ccccc4)cc(=O)oc3c2)CCS(=O)(=O)C1 +489668,CC1(NC(=O)COc2cc3c(cc2)c(-c2ccccc2)cc(=O)o3)CCS(=O)(=O)C1,426.10168,[M-H]-,60.0,val,CC1(NC(=O)COc2ccc3c(-c4ccccc4)cc(=O)oc3c2)CCS(=O)(=O)C1 +489669,CC1(NC(=O)COc2cc3c(cc2)c(-c2ccccc2)cc(=O)o3)CCS(=O)(=O)C1,426.10168,[M-H]-,30.0,val,CC1(NC(=O)COc2ccc3c(-c4ccccc4)cc(=O)oc3c2)CCS(=O)(=O)C1 +489670,CC1(NC(=O)COc2cc3c(cc2)c(-c2ccccc2)cc(=O)o3)CCS(=O)(=O)C1,426.10168,[M-H]-,20.0,val,CC1(NC(=O)COc2ccc3c(-c4ccccc4)cc(=O)oc3c2)CCS(=O)(=O)C1 +489671,CC1(NC(=O)COc2cc3c(cc2)c(-c2ccccc2)cc(=O)o3)CCS(=O)(=O)C1,426.10168,[M-H]-,60.0,val,CC1(NC(=O)COc2ccc3c(-c4ccccc4)cc(=O)oc3c2)CCS(=O)(=O)C1 +489672,CC1(NC(=O)COc2cc3c(cc2)c(-c2ccccc2)cc(=O)o3)CCS(=O)(=O)C1,426.10168,[M-H]-,20.0,val,CC1(NC(=O)COc2ccc3c(-c4ccccc4)cc(=O)oc3c2)CCS(=O)(=O)C1 +489673,CC1(NC(=O)COc2cc3c(cc2)c(-c2ccccc2)cc(=O)o3)CCS(=O)(=O)C1,462.07836,[M+Cl]-,20.0,val,CC1(NC(=O)COc2ccc3c(-c4ccccc4)cc(=O)oc3c2)CCS(=O)(=O)C1 +489674,CC1(NC(=O)COc2cc3c(cc2)c(-c2ccccc2)cc(=O)o3)CCS(=O)(=O)C1,462.07836,[M+Cl]-,20.0,val,CC1(NC(=O)COc2ccc3c(-c4ccccc4)cc(=O)oc3c2)CCS(=O)(=O)C1 +489675,CC1(NC(=O)COc2cc3c(cc2)c(-c2ccccc2)cc(=O)o3)CCS(=O)(=O)C1,462.07836,[M+Cl]-,60.0,val,CC1(NC(=O)COc2ccc3c(-c4ccccc4)cc(=O)oc3c2)CCS(=O)(=O)C1 +489676,CC1(NC(=O)COc2cc3c(cc2)c(-c2ccccc2)cc(=O)o3)CCS(=O)(=O)C1,462.07836,[M+Cl]-,15.0,val,CC1(NC(=O)COc2ccc3c(-c4ccccc4)cc(=O)oc3c2)CCS(=O)(=O)C1 +489677,CC1(NC(=O)COc2cc3c(cc2)c(-c2ccccc2)cc(=O)o3)CCS(=O)(=O)C1,462.07836,[M+Cl]-,20.0,val,CC1(NC(=O)COc2ccc3c(-c4ccccc4)cc(=O)oc3c2)CCS(=O)(=O)C1 +489678,CC1(NC(=O)COc2cc3c(cc2)c(-c2ccccc2)cc(=O)o3)CCS(=O)(=O)C1,472.10716,[M+FA]-,20.0,val,CC1(NC(=O)COc2ccc3c(-c4ccccc4)cc(=O)oc3c2)CCS(=O)(=O)C1 +489679,CC1(NC(=O)COc2cc3c(cc2)c(-c2ccccc2)cc(=O)o3)CCS(=O)(=O)C1,472.10716,[M+FA]-,20.0,val,CC1(NC(=O)COc2ccc3c(-c4ccccc4)cc(=O)oc3c2)CCS(=O)(=O)C1 +489680,CC1(NC(=O)COc2cc3c(cc2)c(-c2ccccc2)cc(=O)o3)CCS(=O)(=O)C1,472.10716,[M+FA]-,60.0,val,CC1(NC(=O)COc2ccc3c(-c4ccccc4)cc(=O)oc3c2)CCS(=O)(=O)C1 +489681,CC1(NC(=O)COc2cc3c(cc2)c(-c2ccccc2)cc(=O)o3)CCS(=O)(=O)C1,472.10716,[M+FA]-,15.0,val,CC1(NC(=O)COc2ccc3c(-c4ccccc4)cc(=O)oc3c2)CCS(=O)(=O)C1 +489682,CC1(NC(=O)COc2cc3c(cc2)c(-c2ccccc2)cc(=O)o3)CCS(=O)(=O)C1,472.10716,[M+FA]-,20.0,val,CC1(NC(=O)COc2ccc3c(-c4ccccc4)cc(=O)oc3c2)CCS(=O)(=O)C1 +489683,CC1(NC(=O)COc2cc3c(cc2)c(-c2ccccc2)cc(=O)o3)CCS(=O)(=O)C1,428.11623,[M+H]+,20.0,val,CC1(NC(=O)COc2ccc3c(-c4ccccc4)cc(=O)oc3c2)CCS(=O)(=O)C1 +489684,CC1(NC(=O)COc2cc3c(cc2)c(-c2ccccc2)cc(=O)o3)CCS(=O)(=O)C1,428.11623,[M+H]+,20.0,val,CC1(NC(=O)COc2ccc3c(-c4ccccc4)cc(=O)oc3c2)CCS(=O)(=O)C1 +489685,CC1(NC(=O)COc2cc3c(cc2)c(-c2ccccc2)cc(=O)o3)CCS(=O)(=O)C1,428.11623,[M+H]+,60.0,val,CC1(NC(=O)COc2ccc3c(-c4ccccc4)cc(=O)oc3c2)CCS(=O)(=O)C1 +489686,CC1(NC(=O)COc2cc3c(cc2)c(-c2ccccc2)cc(=O)o3)CCS(=O)(=O)C1,428.11623,[M+H]+,30.0,val,CC1(NC(=O)COc2ccc3c(-c4ccccc4)cc(=O)oc3c2)CCS(=O)(=O)C1 +489687,CC1(NC(=O)COc2cc3c(cc2)c(-c2ccccc2)cc(=O)o3)CCS(=O)(=O)C1,428.11623,[M+H]+,20.0,val,CC1(NC(=O)COc2ccc3c(-c4ccccc4)cc(=O)oc3c2)CCS(=O)(=O)C1 +489688,CC1(NC(=O)COc2cc3c(cc2)c(-c2ccccc2)cc(=O)o3)CCS(=O)(=O)C1,428.11623,[M+H]+,60.0,val,CC1(NC(=O)COc2ccc3c(-c4ccccc4)cc(=O)oc3c2)CCS(=O)(=O)C1 +489689,CC1(NC(=O)COc2cc3c(cc2)c(-c2ccccc2)cc(=O)o3)CCS(=O)(=O)C1,428.11623,[M+H]+,30.0,val,CC1(NC(=O)COc2ccc3c(-c4ccccc4)cc(=O)oc3c2)CCS(=O)(=O)C1 +489690,CC1(NC(=O)COc2cc3c(cc2)c(-c2ccccc2)cc(=O)o3)CCS(=O)(=O)C1,428.11623,[M+H]+,20.0,val,CC1(NC(=O)COc2ccc3c(-c4ccccc4)cc(=O)oc3c2)CCS(=O)(=O)C1 +489691,COc1cc(C(=O)NCCn2nc(-c3ccc(Cl)cc3)ccc2=O)cc(OC)c1OC,488.123,[M+FA]-,20.0,val,COc1cc(C(=O)NCCn2nc(-c3ccc(Cl)cc3)ccc2=O)cc(OC)c1OC +489692,COc1cc(C(=O)NCCn2nc(-c3ccc(Cl)cc3)ccc2=O)cc(OC)c1OC,488.123,[M+FA]-,20.0,val,COc1cc(C(=O)NCCn2nc(-c3ccc(Cl)cc3)ccc2=O)cc(OC)c1OC +489693,COc1cc(C(=O)NCCn2nc(-c3ccc(Cl)cc3)ccc2=O)cc(OC)c1OC,488.123,[M+FA]-,60.0,val,COc1cc(C(=O)NCCn2nc(-c3ccc(Cl)cc3)ccc2=O)cc(OC)c1OC +489694,COc1cc(C(=O)NCCn2nc(-c3ccc(Cl)cc3)ccc2=O)cc(OC)c1OC,488.123,[M+FA]-,15.0,val,COc1cc(C(=O)NCCn2nc(-c3ccc(Cl)cc3)ccc2=O)cc(OC)c1OC +489695,COc1cc(C(=O)NCCn2nc(-c3ccc(Cl)cc3)ccc2=O)cc(OC)c1OC,488.123,[M+FA]-,20.0,val,COc1cc(C(=O)NCCn2nc(-c3ccc(Cl)cc3)ccc2=O)cc(OC)c1OC +489696,COc1cc(C(=O)NCCn2nc(-c3ccc(Cl)cc3)ccc2=O)cc(OC)c1OC,488.123,[M+FA]-,20.0,val,COc1cc(C(=O)NCCn2nc(-c3ccc(Cl)cc3)ccc2=O)cc(OC)c1OC +489697,COc1cc(C(=O)NCCn2nc(-c3ccc(Cl)cc3)ccc2=O)cc(OC)c1OC,488.123,[M+FA]-,60.0,val,COc1cc(C(=O)NCCn2nc(-c3ccc(Cl)cc3)ccc2=O)cc(OC)c1OC +489698,COc1cc(C(=O)NCCn2nc(-c3ccc(Cl)cc3)ccc2=O)cc(OC)c1OC,488.123,[M+FA]-,15.0,val,COc1cc(C(=O)NCCn2nc(-c3ccc(Cl)cc3)ccc2=O)cc(OC)c1OC +489699,COc1cc(C(=O)NCCn2nc(-c3ccc(Cl)cc3)ccc2=O)cc(OC)c1OC,444.13207,[M+H]+,20.0,val,COc1cc(C(=O)NCCn2nc(-c3ccc(Cl)cc3)ccc2=O)cc(OC)c1OC +489700,COc1cc(C(=O)NCCn2nc(-c3ccc(Cl)cc3)ccc2=O)cc(OC)c1OC,444.13207,[M+H]+,20.0,val,COc1cc(C(=O)NCCn2nc(-c3ccc(Cl)cc3)ccc2=O)cc(OC)c1OC +489701,COc1cc(C(=O)NCCn2nc(-c3ccc(Cl)cc3)ccc2=O)cc(OC)c1OC,444.13207,[M+H]+,60.0,val,COc1cc(C(=O)NCCn2nc(-c3ccc(Cl)cc3)ccc2=O)cc(OC)c1OC +489702,COc1cc(C(=O)NCCn2nc(-c3ccc(Cl)cc3)ccc2=O)cc(OC)c1OC,444.13207,[M+H]+,30.0,val,COc1cc(C(=O)NCCn2nc(-c3ccc(Cl)cc3)ccc2=O)cc(OC)c1OC +489703,COc1cc(C(=O)NCCn2nc(-c3ccc(Cl)cc3)ccc2=O)cc(OC)c1OC,444.13207,[M+H]+,20.0,val,COc1cc(C(=O)NCCn2nc(-c3ccc(Cl)cc3)ccc2=O)cc(OC)c1OC +489704,COc1cc(C(=O)NCCn2nc(-c3ccc(Cl)cc3)ccc2=O)cc(OC)c1OC,444.13207,[M+H]+,30.0,val,COc1cc(C(=O)NCCn2nc(-c3ccc(Cl)cc3)ccc2=O)cc(OC)c1OC +489705,COc1cc(C(=O)NCCn2nc(-c3ccc(Cl)cc3)ccc2=O)cc(OC)c1OC,444.13207,[M+H]+,60.0,val,COc1cc(C(=O)NCCn2nc(-c3ccc(Cl)cc3)ccc2=O)cc(OC)c1OC +489706,COc1cc(C(=O)NCCn2nc(-c3ccc(Cl)cc3)ccc2=O)cc(OC)c1OC,444.13207,[M+H]+,20.0,val,COc1cc(C(=O)NCCn2nc(-c3ccc(Cl)cc3)ccc2=O)cc(OC)c1OC +489707,C[C@@H](NCCCc1cc(C(F)(F)F)ccc1)c1cccc2ccccc12,358.17771,[M+H]+,20.0,val,C[C@@H](NCCCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12 +489708,C[C@@H](NCCCc1cc(C(F)(F)F)ccc1)c1cccc2ccccc12,358.17771,[M+H]+,20.0,val,C[C@@H](NCCCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12 +489709,C[C@@H](NCCCc1cc(C(F)(F)F)ccc1)c1cccc2ccccc12,358.17771,[M+H]+,60.0,val,C[C@@H](NCCCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12 +489710,C[C@@H](NCCCc1cc(C(F)(F)F)ccc1)c1cccc2ccccc12,358.17771,[M+H]+,15.0,val,C[C@@H](NCCCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12 +489711,C[C@@H](NCCCc1cc(C(F)(F)F)ccc1)c1cccc2ccccc12,358.17771,[M+H]+,20.0,val,C[C@@H](NCCCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12 +489712,C[C@@H](NCCCc1cc(C(F)(F)F)ccc1)c1cccc2ccccc12,358.17771,[M+H]+,60.0,val,C[C@@H](NCCCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12 +489713,C[C@@H](NCCCc1cc(C(F)(F)F)ccc1)c1cccc2ccccc12,358.17771,[M+H]+,15.0,val,C[C@@H](NCCCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12 +489714,C[C@@H](NCCCc1cc(C(F)(F)F)ccc1)c1cccc2ccccc12,358.17771,[M+H]+,20.0,val,C[C@@H](NCCCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12 +489715,C[C@@H](NCCCc1cc(C(F)(F)F)ccc1)c1cccc2ccccc12,358.17771,[M+H]+,20.0,val,C[C@@H](NCCCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12 +489716,C[C@@H](NCCCc1cc(C(F)(F)F)ccc1)c1cccc2ccccc12,358.17771,[M+H]+,20.0,val,C[C@@H](NCCCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12 +489717,C[C@@H](NCCCc1cc(C(F)(F)F)ccc1)c1cccc2ccccc12,358.17771,[M+H]+,60.0,val,C[C@@H](NCCCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12 +489718,C[C@@H](NCCCc1cc(C(F)(F)F)ccc1)c1cccc2ccccc12,358.17771,[M+H]+,15.0,val,C[C@@H](NCCCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12 +489719,C[C@@H](NCCCc1cc(C(F)(F)F)ccc1)c1cccc2ccccc12,358.17771,[M+H]+,20.0,val,C[C@@H](NCCCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12 +489720,C[C@@H](NCCCc1cc(C(F)(F)F)ccc1)c1cccc2ccccc12,358.17771,[M+H]+,60.0,val,C[C@@H](NCCCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12 +489721,C[C@@H](NCCCc1cc(C(F)(F)F)ccc1)c1cccc2ccccc12,358.17771,[M+H]+,15.0,val,C[C@@H](NCCCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12 +489722,C[C@@H](NCCCc1cc(C(F)(F)F)ccc1)c1cccc2ccccc12,358.17771,[M+H]+,20.0,val,C[C@@H](NCCCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12 +489723,C[C@@H](NCCCc1cc(C(F)(F)F)ccc1)c1cccc2ccccc12,358.17771,[M+H]+,20.0,val,C[C@@H](NCCCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12 +489724,C[C@@H](NCCCc1cc(C(F)(F)F)ccc1)c1cccc2ccccc12,358.17771,[M+H]+,20.0,val,C[C@@H](NCCCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12 +489725,C[C@@H](NCCCc1cc(C(F)(F)F)ccc1)c1cccc2ccccc12,358.17771,[M+H]+,60.0,val,C[C@@H](NCCCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12 +489726,C[C@@H](NCCCc1cc(C(F)(F)F)ccc1)c1cccc2ccccc12,358.17771,[M+H]+,15.0,val,C[C@@H](NCCCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12 +489727,C[C@@H](NCCCc1cc(C(F)(F)F)ccc1)c1cccc2ccccc12,358.17771,[M+H]+,20.0,val,C[C@@H](NCCCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12 +489728,C[C@@H](NCCCc1cc(C(F)(F)F)ccc1)c1cccc2ccccc12,358.17771,[M+H]+,60.0,val,C[C@@H](NCCCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12 +489729,C[C@@H](NCCCc1cc(C(F)(F)F)ccc1)c1cccc2ccccc12,358.17771,[M+H]+,15.0,val,C[C@@H](NCCCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12 +489730,C[C@@H](NCCCc1cc(C(F)(F)F)ccc1)c1cccc2ccccc12,358.17771,[M+H]+,20.0,val,C[C@@H](NCCCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12 +489731,C[C@@H](NCCCc1cc(C(F)(F)F)ccc1)c1cccc2ccccc12,358.17771,[M+H]+,20.0,val,C[C@@H](NCCCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12 +489732,C[C@@H](NCCCc1cc(C(F)(F)F)ccc1)c1cccc2ccccc12,358.17771,[M+H]+,20.0,val,C[C@@H](NCCCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12 +489733,C[C@@H](NCCCc1cc(C(F)(F)F)ccc1)c1cccc2ccccc12,358.17771,[M+H]+,60.0,val,C[C@@H](NCCCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12 +489734,C[C@@H](NCCCc1cc(C(F)(F)F)ccc1)c1cccc2ccccc12,358.17771,[M+H]+,15.0,val,C[C@@H](NCCCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12 +489735,C[C@@H](NCCCc1cc(C(F)(F)F)ccc1)c1cccc2ccccc12,358.17771,[M+H]+,20.0,val,C[C@@H](NCCCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12 +489736,C[C@@H](NCCCc1cc(C(F)(F)F)ccc1)c1cccc2ccccc12,358.17771,[M+H]+,60.0,val,C[C@@H](NCCCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12 +489737,C[C@@H](NCCCc1cc(C(F)(F)F)ccc1)c1cccc2ccccc12,358.17771,[M+H]+,15.0,val,C[C@@H](NCCCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12 +489738,C[C@@H](NCCCc1cc(C(F)(F)F)ccc1)c1cccc2ccccc12,358.17771,[M+H]+,20.0,val,C[C@@H](NCCCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12 +489739,COc1ccc(CNC(=O)CSc2nc3c(CCCCC3)c(C(F)(F)F)c2C#N)cc1,448.13121,[M-H]-,20.0,val,COc1ccc(CNC(=O)CSc2nc3c(c(C(F)(F)F)c2C#N)CCCCC3)cc1 +489740,COc1ccc(CNC(=O)CSc2nc3c(CCCCC3)c(C(F)(F)F)c2C#N)cc1,448.13121,[M-H]-,20.0,val,COc1ccc(CNC(=O)CSc2nc3c(c(C(F)(F)F)c2C#N)CCCCC3)cc1 +489741,COc1ccc(CNC(=O)CSc2nc3c(CCCCC3)c(C(F)(F)F)c2C#N)cc1,448.13121,[M-H]-,60.0,val,COc1ccc(CNC(=O)CSc2nc3c(c(C(F)(F)F)c2C#N)CCCCC3)cc1 +489742,COc1ccc(CNC(=O)CSc2nc3c(CCCCC3)c(C(F)(F)F)c2C#N)cc1,448.13121,[M-H]-,30.0,val,COc1ccc(CNC(=O)CSc2nc3c(c(C(F)(F)F)c2C#N)CCCCC3)cc1 +489743,COc1ccc(CNC(=O)CSc2nc3c(CCCCC3)c(C(F)(F)F)c2C#N)cc1,448.13121,[M-H]-,20.0,val,COc1ccc(CNC(=O)CSc2nc3c(c(C(F)(F)F)c2C#N)CCCCC3)cc1 +489744,COc1ccc(CNC(=O)CSc2nc3c(CCCCC3)c(C(F)(F)F)c2C#N)cc1,448.13121,[M-H]-,60.0,val,COc1ccc(CNC(=O)CSc2nc3c(c(C(F)(F)F)c2C#N)CCCCC3)cc1 +489745,COc1ccc(CNC(=O)CSc2nc3c(CCCCC3)c(C(F)(F)F)c2C#N)cc1,448.13121,[M-H]-,30.0,val,COc1ccc(CNC(=O)CSc2nc3c(c(C(F)(F)F)c2C#N)CCCCC3)cc1 +489746,COc1ccc(CNC(=O)CSc2nc3c(CCCCC3)c(C(F)(F)F)c2C#N)cc1,448.13121,[M-H]-,20.0,val,COc1ccc(CNC(=O)CSc2nc3c(c(C(F)(F)F)c2C#N)CCCCC3)cc1 +489747,COc1ccc(CNC(=O)CSc2nc3c(CCCCC3)c(C(F)(F)F)c2C#N)cc1,450.14576,[M+H]+,20.0,val,COc1ccc(CNC(=O)CSc2nc3c(c(C(F)(F)F)c2C#N)CCCCC3)cc1 +489748,COc1ccc(CNC(=O)CSc2nc3c(CCCCC3)c(C(F)(F)F)c2C#N)cc1,450.14576,[M+H]+,20.0,val,COc1ccc(CNC(=O)CSc2nc3c(c(C(F)(F)F)c2C#N)CCCCC3)cc1 +489749,COc1ccc(CNC(=O)CSc2nc3c(CCCCC3)c(C(F)(F)F)c2C#N)cc1,450.14576,[M+H]+,60.0,val,COc1ccc(CNC(=O)CSc2nc3c(c(C(F)(F)F)c2C#N)CCCCC3)cc1 +489750,COc1ccc(CNC(=O)CSc2nc3c(CCCCC3)c(C(F)(F)F)c2C#N)cc1,450.14576,[M+H]+,15.0,val,COc1ccc(CNC(=O)CSc2nc3c(c(C(F)(F)F)c2C#N)CCCCC3)cc1 +489751,COc1ccc(CNC(=O)CSc2nc3c(CCCCC3)c(C(F)(F)F)c2C#N)cc1,450.14576,[M+H]+,20.0,val,COc1ccc(CNC(=O)CSc2nc3c(c(C(F)(F)F)c2C#N)CCCCC3)cc1 +489752,Cc1c(Cn2c(C)nc3c(C(=O)O)cc(N4CCOCC4)cc32)cccc1C(F)(F)F,478.15953,[M+FA]-,20.0,val,Cc1c(Cn2c(C)nc3c(C(=O)O)cc(N4CCOCC4)cc32)cccc1C(F)(F)F +489753,Cc1c(Cn2c(C)nc3c(C(=O)O)cc(N4CCOCC4)cc32)cccc1C(F)(F)F,478.15953,[M+FA]-,20.0,val,Cc1c(Cn2c(C)nc3c(C(=O)O)cc(N4CCOCC4)cc32)cccc1C(F)(F)F +489754,Cc1c(Cn2c(C)nc3c(C(=O)O)cc(N4CCOCC4)cc32)cccc1C(F)(F)F,478.15953,[M+FA]-,60.0,val,Cc1c(Cn2c(C)nc3c(C(=O)O)cc(N4CCOCC4)cc32)cccc1C(F)(F)F +489755,Cc1c(Cn2c(C)nc3c(C(=O)O)cc(N4CCOCC4)cc32)cccc1C(F)(F)F,478.15953,[M+FA]-,15.0,val,Cc1c(Cn2c(C)nc3c(C(=O)O)cc(N4CCOCC4)cc32)cccc1C(F)(F)F +489756,Cc1c(Cn2c(C)nc3c(C(=O)O)cc(N4CCOCC4)cc32)cccc1C(F)(F)F,478.15953,[M+FA]-,20.0,val,Cc1c(Cn2c(C)nc3c(C(=O)O)cc(N4CCOCC4)cc32)cccc1C(F)(F)F +489757,Cc1c(Cn2c(C)nc3c(C(=O)O)cc(N4CCOCC4)cc32)cccc1C(F)(F)F,478.15953,[M+FA]-,60.0,val,Cc1c(Cn2c(C)nc3c(C(=O)O)cc(N4CCOCC4)cc32)cccc1C(F)(F)F +489758,Cc1c(Cn2c(C)nc3c(C(=O)O)cc(N4CCOCC4)cc32)cccc1C(F)(F)F,478.15953,[M+FA]-,15.0,val,Cc1c(Cn2c(C)nc3c(C(=O)O)cc(N4CCOCC4)cc32)cccc1C(F)(F)F +489759,Cc1c(Cn2c(C)nc3c(C(=O)O)cc(N4CCOCC4)cc32)cccc1C(F)(F)F,478.15953,[M+FA]-,20.0,val,Cc1c(Cn2c(C)nc3c(C(=O)O)cc(N4CCOCC4)cc32)cccc1C(F)(F)F +489760,Cc1c(Cn2c(C)nc3c(C(=O)O)cc(N4CCOCC4)cc32)cccc1C(F)(F)F,434.1686,[M+H]+,20.0,val,Cc1c(Cn2c(C)nc3c(C(=O)O)cc(N4CCOCC4)cc32)cccc1C(F)(F)F +489761,Cc1c(Cn2c(C)nc3c(C(=O)O)cc(N4CCOCC4)cc32)cccc1C(F)(F)F,434.1686,[M+H]+,20.0,val,Cc1c(Cn2c(C)nc3c(C(=O)O)cc(N4CCOCC4)cc32)cccc1C(F)(F)F +489762,Cc1c(Cn2c(C)nc3c(C(=O)O)cc(N4CCOCC4)cc32)cccc1C(F)(F)F,434.1686,[M+H]+,60.0,val,Cc1c(Cn2c(C)nc3c(C(=O)O)cc(N4CCOCC4)cc32)cccc1C(F)(F)F +489763,Cc1c(Cn2c(C)nc3c(C(=O)O)cc(N4CCOCC4)cc32)cccc1C(F)(F)F,434.1686,[M+H]+,20.0,val,Cc1c(Cn2c(C)nc3c(C(=O)O)cc(N4CCOCC4)cc32)cccc1C(F)(F)F +489764,Cc1c(Cn2c(C)nc3c(C(=O)O)cc(N4CCOCC4)cc32)cccc1C(F)(F)F,434.1686,[M+H]+,60.0,val,Cc1c(Cn2c(C)nc3c(C(=O)O)cc(N4CCOCC4)cc32)cccc1C(F)(F)F +489765,Cc1c(Cn2c(C)nc3c(C(=O)O)cc(N4CCOCC4)cc32)cccc1C(F)(F)F,434.1686,[M+H]+,20.0,val,Cc1c(Cn2c(C)nc3c(C(=O)O)cc(N4CCOCC4)cc32)cccc1C(F)(F)F +489766,Cn1c2c(c(=O)n(C)c1=O)C(c1ccc(C(F)(F)F)cc1)C1=C(CC(C)(C)CC1=O)N2,432.15405,[M-H]-,20.0,val,Cn1c2c(c(=O)n(C)c1=O)C(c1ccc(C(F)(F)F)cc1)C1=C(CC(C)(C)CC1=O)N2 +489767,Cn1c2c(c(=O)n(C)c1=O)C(c1ccc(C(F)(F)F)cc1)C1=C(CC(C)(C)CC1=O)N2,432.15405,[M-H]-,20.0,val,Cn1c2c(c(=O)n(C)c1=O)C(c1ccc(C(F)(F)F)cc1)C1=C(CC(C)(C)CC1=O)N2 +489768,Cn1c2c(c(=O)n(C)c1=O)C(c1ccc(C(F)(F)F)cc1)C1=C(CC(C)(C)CC1=O)N2,432.15405,[M-H]-,60.0,val,Cn1c2c(c(=O)n(C)c1=O)C(c1ccc(C(F)(F)F)cc1)C1=C(CC(C)(C)CC1=O)N2 +489769,Cn1c2c(c(=O)n(C)c1=O)C(c1ccc(C(F)(F)F)cc1)C1=C(CC(C)(C)CC1=O)N2,432.15405,[M-H]-,20.0,val,Cn1c2c(c(=O)n(C)c1=O)C(c1ccc(C(F)(F)F)cc1)C1=C(CC(C)(C)CC1=O)N2 +489770,Cn1c2c(c(=O)n(C)c1=O)C(c1ccc(C(F)(F)F)cc1)C1=C(CC(C)(C)CC1=O)N2,432.15405,[M-H]-,60.0,val,Cn1c2c(c(=O)n(C)c1=O)C(c1ccc(C(F)(F)F)cc1)C1=C(CC(C)(C)CC1=O)N2 +489771,Cn1c2c(c(=O)n(C)c1=O)C(c1ccc(C(F)(F)F)cc1)C1=C(CC(C)(C)CC1=O)N2,432.15405,[M-H]-,20.0,val,Cn1c2c(c(=O)n(C)c1=O)C(c1ccc(C(F)(F)F)cc1)C1=C(CC(C)(C)CC1=O)N2 +489772,Cn1c2c(c(=O)n(C)c1=O)C(c1ccc(C(F)(F)F)cc1)C1=C(CC(C)(C)CC1=O)N2,434.1686,[M+H]+,20.0,val,Cn1c2c(c(=O)n(C)c1=O)C(c1ccc(C(F)(F)F)cc1)C1=C(CC(C)(C)CC1=O)N2 +489773,Cn1c2c(c(=O)n(C)c1=O)C(c1ccc(C(F)(F)F)cc1)C1=C(CC(C)(C)CC1=O)N2,434.1686,[M+H]+,20.0,val,Cn1c2c(c(=O)n(C)c1=O)C(c1ccc(C(F)(F)F)cc1)C1=C(CC(C)(C)CC1=O)N2 +489774,Cn1c2c(c(=O)n(C)c1=O)C(c1ccc(C(F)(F)F)cc1)C1=C(CC(C)(C)CC1=O)N2,434.1686,[M+H]+,60.0,val,Cn1c2c(c(=O)n(C)c1=O)C(c1ccc(C(F)(F)F)cc1)C1=C(CC(C)(C)CC1=O)N2 +489775,Cn1c2c(c(=O)n(C)c1=O)C(c1ccc(C(F)(F)F)cc1)C1=C(CC(C)(C)CC1=O)N2,434.1686,[M+H]+,30.0,val,Cn1c2c(c(=O)n(C)c1=O)C(c1ccc(C(F)(F)F)cc1)C1=C(CC(C)(C)CC1=O)N2 +489776,Cn1c2c(c(=O)n(C)c1=O)C(c1ccc(C(F)(F)F)cc1)C1=C(CC(C)(C)CC1=O)N2,434.1686,[M+H]+,20.0,val,Cn1c2c(c(=O)n(C)c1=O)C(c1ccc(C(F)(F)F)cc1)C1=C(CC(C)(C)CC1=O)N2 +489777,Cn1c2c(c(=O)n(C)c1=O)C(c1ccc(C(F)(F)F)cc1)C1=C(CC(C)(C)CC1=O)N2,434.1686,[M+H]+,60.0,val,Cn1c2c(c(=O)n(C)c1=O)C(c1ccc(C(F)(F)F)cc1)C1=C(CC(C)(C)CC1=O)N2 +489778,Cn1c2c(c(=O)n(C)c1=O)C(c1ccc(C(F)(F)F)cc1)C1=C(CC(C)(C)CC1=O)N2,434.1686,[M+H]+,30.0,val,Cn1c2c(c(=O)n(C)c1=O)C(c1ccc(C(F)(F)F)cc1)C1=C(CC(C)(C)CC1=O)N2 +489779,Cn1c2c(c(=O)n(C)c1=O)C(c1ccc(C(F)(F)F)cc1)C1=C(CC(C)(C)CC1=O)N2,434.1686,[M+H]+,20.0,val,Cn1c2c(c(=O)n(C)c1=O)C(c1ccc(C(F)(F)F)cc1)C1=C(CC(C)(C)CC1=O)N2 +489780,O=C(NCCOc1ccc(-c2ccc(F)cc2)nn1)C1(c2cccs2)CCCC1,412.14895,[M+H]+,20.0,val,O=C(NCCOc1ccc(-c2ccc(F)cc2)nn1)C1(c2cccs2)CCCC1 +489781,O=C(NCCOc1ccc(-c2ccc(F)cc2)nn1)C1(c2cccs2)CCCC1,412.14895,[M+H]+,20.0,val,O=C(NCCOc1ccc(-c2ccc(F)cc2)nn1)C1(c2cccs2)CCCC1 +489782,O=C(NCCOc1ccc(-c2ccc(F)cc2)nn1)C1(c2cccs2)CCCC1,412.14895,[M+H]+,60.0,val,O=C(NCCOc1ccc(-c2ccc(F)cc2)nn1)C1(c2cccs2)CCCC1 +489783,O=C(NCCOc1ccc(-c2ccc(F)cc2)nn1)C1(c2cccs2)CCCC1,412.14895,[M+H]+,15.0,val,O=C(NCCOc1ccc(-c2ccc(F)cc2)nn1)C1(c2cccs2)CCCC1 +489784,O=C(NCCOc1ccc(-c2ccc(F)cc2)nn1)C1(c2cccs2)CCCC1,412.14895,[M+H]+,20.0,val,O=C(NCCOc1ccc(-c2ccc(F)cc2)nn1)C1(c2cccs2)CCCC1 +489785,O=C1CC(C(=O)N2CCc3nc4ccccn4c(=O)c3C2)CN1CCc1cccs1,423.14854,[M+H]+,20.0,val,O=C1CC(C(=O)N2CCc3nc4ccccn4c(=O)c3C2)CN1CCc1cccs1 +489786,O=C1CC(C(=O)N2CCc3nc4ccccn4c(=O)c3C2)CN1CCc1cccs1,423.14854,[M+H]+,20.0,val,O=C1CC(C(=O)N2CCc3nc4ccccn4c(=O)c3C2)CN1CCc1cccs1 +489787,O=C1CC(C(=O)N2CCc3nc4ccccn4c(=O)c3C2)CN1CCc1cccs1,423.14854,[M+H]+,60.0,val,O=C1CC(C(=O)N2CCc3nc4ccccn4c(=O)c3C2)CN1CCc1cccs1 +489788,O=C1CC(C(=O)N2CCc3nc4ccccn4c(=O)c3C2)CN1CCc1cccs1,423.14854,[M+H]+,30.0,val,O=C1CC(C(=O)N2CCc3nc4ccccn4c(=O)c3C2)CN1CCc1cccs1 +489789,O=C1CC(C(=O)N2CCc3nc4ccccn4c(=O)c3C2)CN1CCc1cccs1,423.14854,[M+H]+,20.0,val,O=C1CC(C(=O)N2CCc3nc4ccccn4c(=O)c3C2)CN1CCc1cccs1 +489790,COc1c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)c[nH]c2ncc1,405.15683,[M-H]-,20.0,val,COc1ccnc2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)c12 +489791,COc1c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)c[nH]c2ncc1,405.15683,[M-H]-,20.0,val,COc1ccnc2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)c12 +489792,COc1c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)c[nH]c2ncc1,405.15683,[M-H]-,60.0,val,COc1ccnc2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)c12 +489793,COc1c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)c[nH]c2ncc1,405.15683,[M-H]-,20.0,val,COc1ccnc2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)c12 +489794,COc1c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)c[nH]c2ncc1,405.15683,[M-H]-,45.0,val,COc1ccnc2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)c12 +489795,COc1c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)c[nH]c2ncc1,407.17138,[M+H]+,20.0,val,COc1ccnc2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)c12 +489796,COc1c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)c[nH]c2ncc1,407.17138,[M+H]+,20.0,val,COc1ccnc2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)c12 +489797,COc1c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)c[nH]c2ncc1,407.17138,[M+H]+,60.0,val,COc1ccnc2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)c12 +489798,COc1c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)c[nH]c2ncc1,407.17138,[M+H]+,30.0,val,COc1ccnc2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)c12 +489799,COc1c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)c[nH]c2ncc1,407.17138,[M+H]+,20.0,val,COc1ccnc2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)c12 +489800,NC(=O)NCCC[C@@H](NC(=O)c1cc(-c2ccccc2)nc2ccccc12)C(=O)O,407.17138,[M+H]+,20.0,val,NC(=O)NCCC[C@@H](NC(=O)c1cc(-c2ccccc2)nc2ccccc12)C(=O)O +489801,NC(=O)NCCC[C@@H](NC(=O)c1cc(-c2ccccc2)nc2ccccc12)C(=O)O,407.17138,[M+H]+,20.0,val,NC(=O)NCCC[C@@H](NC(=O)c1cc(-c2ccccc2)nc2ccccc12)C(=O)O +489802,NC(=O)NCCC[C@@H](NC(=O)c1cc(-c2ccccc2)nc2ccccc12)C(=O)O,407.17138,[M+H]+,60.0,val,NC(=O)NCCC[C@@H](NC(=O)c1cc(-c2ccccc2)nc2ccccc12)C(=O)O +489803,NC(=O)NCCC[C@@H](NC(=O)c1cc(-c2ccccc2)nc2ccccc12)C(=O)O,407.17138,[M+H]+,30.0,val,NC(=O)NCCC[C@@H](NC(=O)c1cc(-c2ccccc2)nc2ccccc12)C(=O)O +489804,NC(=O)NCCC[C@@H](NC(=O)c1cc(-c2ccccc2)nc2ccccc12)C(=O)O,407.17138,[M+H]+,20.0,val,NC(=O)NCCC[C@@H](NC(=O)c1cc(-c2ccccc2)nc2ccccc12)C(=O)O +489805,NC(=O)NCCC[C@@H](NC(=O)c1cc(-c2ccccc2)nc2ccccc12)C(=O)O,407.17138,[M+H]+,60.0,val,NC(=O)NCCC[C@@H](NC(=O)c1cc(-c2ccccc2)nc2ccccc12)C(=O)O +489806,NC(=O)NCCC[C@@H](NC(=O)c1cc(-c2ccccc2)nc2ccccc12)C(=O)O,407.17138,[M+H]+,30.0,val,NC(=O)NCCC[C@@H](NC(=O)c1cc(-c2ccccc2)nc2ccccc12)C(=O)O +489807,NC(=O)NCCC[C@@H](NC(=O)c1cc(-c2ccccc2)nc2ccccc12)C(=O)O,407.17138,[M+H]+,20.0,val,NC(=O)NCCC[C@@H](NC(=O)c1cc(-c2ccccc2)nc2ccccc12)C(=O)O +489808,COc1ccccc1CNC(=O)Cn1nc(C(=O)Nc2ccc(C)cc2)ccc1=O,405.15683,[M-H]-,20.0,val,COc1ccccc1CNC(=O)Cn1nc(C(=O)Nc2ccc(C)cc2)ccc1=O +489809,COc1ccccc1CNC(=O)Cn1nc(C(=O)Nc2ccc(C)cc2)ccc1=O,405.15683,[M-H]-,20.0,val,COc1ccccc1CNC(=O)Cn1nc(C(=O)Nc2ccc(C)cc2)ccc1=O +489810,COc1ccccc1CNC(=O)Cn1nc(C(=O)Nc2ccc(C)cc2)ccc1=O,405.15683,[M-H]-,60.0,val,COc1ccccc1CNC(=O)Cn1nc(C(=O)Nc2ccc(C)cc2)ccc1=O +489811,COc1ccccc1CNC(=O)Cn1nc(C(=O)Nc2ccc(C)cc2)ccc1=O,405.15683,[M-H]-,30.0,val,COc1ccccc1CNC(=O)Cn1nc(C(=O)Nc2ccc(C)cc2)ccc1=O +489812,COc1ccccc1CNC(=O)Cn1nc(C(=O)Nc2ccc(C)cc2)ccc1=O,405.15683,[M-H]-,20.0,val,COc1ccccc1CNC(=O)Cn1nc(C(=O)Nc2ccc(C)cc2)ccc1=O +489813,CCCc1[nH]n(-c2nc3ccccc3s2)c(=O)c1C=NCCc1ccccc1,389.14416,[M-H]-,20.0,val,CCCc1[nH]n(-c2nc3ccccc3s2)c(=O)c1C=NCCc1ccccc1 +489814,CCCc1[nH]n(-c2nc3ccccc3s2)c(=O)c1C=NCCc1ccccc1,389.14416,[M-H]-,20.0,val,CCCc1[nH]n(-c2nc3ccccc3s2)c(=O)c1C=NCCc1ccccc1 +489815,CCCc1[nH]n(-c2nc3ccccc3s2)c(=O)c1C=NCCc1ccccc1,389.14416,[M-H]-,45.0,val,CCCc1[nH]n(-c2nc3ccccc3s2)c(=O)c1C=NCCc1ccccc1 +489816,CCCc1[nH]n(-c2nc3ccccc3s2)c(=O)c1C=NCCc1ccccc1,389.14416,[M-H]-,60.0,val,CCCc1[nH]n(-c2nc3ccccc3s2)c(=O)c1C=NCCc1ccccc1 +489817,CCCc1[nH]n(-c2nc3ccccc3s2)c(=O)c1C=NCCc1ccccc1,389.14416,[M-H]-,20.0,val,CCCc1[nH]n(-c2nc3ccccc3s2)c(=O)c1C=NCCc1ccccc1 +489818,CCCc1[nH]n(-c2nc3ccccc3s2)c(=O)c1C=NCCc1ccccc1,389.14416,[M-H]-,60.0,val,CCCc1[nH]n(-c2nc3ccccc3s2)c(=O)c1C=NCCc1ccccc1 +489819,CCCc1[nH]n(-c2nc3ccccc3s2)c(=O)c1C=NCCc1ccccc1,389.14416,[M-H]-,20.0,val,CCCc1[nH]n(-c2nc3ccccc3s2)c(=O)c1C=NCCc1ccccc1 +489820,CCCc1[nH]n(-c2nc3ccccc3s2)c(=O)c1C=NCCc1ccccc1,391.15871,[M+H]+,20.0,val,CCCc1[nH]n(-c2nc3ccccc3s2)c(=O)c1C=NCCc1ccccc1 +489821,CCCc1[nH]n(-c2nc3ccccc3s2)c(=O)c1C=NCCc1ccccc1,391.15871,[M+H]+,20.0,val,CCCc1[nH]n(-c2nc3ccccc3s2)c(=O)c1C=NCCc1ccccc1 +489822,CCCc1[nH]n(-c2nc3ccccc3s2)c(=O)c1C=NCCc1ccccc1,391.15871,[M+H]+,45.0,val,CCCc1[nH]n(-c2nc3ccccc3s2)c(=O)c1C=NCCc1ccccc1 +489823,CCCc1[nH]n(-c2nc3ccccc3s2)c(=O)c1C=NCCc1ccccc1,391.15871,[M+H]+,60.0,val,CCCc1[nH]n(-c2nc3ccccc3s2)c(=O)c1C=NCCc1ccccc1 +489824,CCCc1[nH]n(-c2nc3ccccc3s2)c(=O)c1C=NCCc1ccccc1,391.15871,[M+H]+,20.0,val,CCCc1[nH]n(-c2nc3ccccc3s2)c(=O)c1C=NCCc1ccccc1 +489825,CCCc1[nH]n(-c2nc3ccccc3s2)c(=O)c1C=NCCc1ccccc1,391.15871,[M+H]+,20.0,val,CCCc1[nH]n(-c2nc3ccccc3s2)c(=O)c1C=NCCc1ccccc1 +489826,CCCc1[nH]n(-c2nc3ccccc3s2)c(=O)c1C=NCCc1ccccc1,391.15871,[M+H]+,60.0,val,CCCc1[nH]n(-c2nc3ccccc3s2)c(=O)c1C=NCCc1ccccc1 +489827,CCCc1[nH]n(-c2nc3ccccc3s2)c(=O)c1C=NCCc1ccccc1,391.15871,[M+H]+,45.0,val,CCCc1[nH]n(-c2nc3ccccc3s2)c(=O)c1C=NCCc1ccccc1 +489828,Cc1ccc(NC(=O)N2CCN(c3c4nc(-c5cnccc5)sc4nc(N)n3)CC2)cc1,445.15645,[M-H]-,20.0,val,Cc1ccc(NC(=O)N2CCN(c3nc(N)nc4sc(-c5cccnc5)nc34)CC2)cc1 +489829,Cc1ccc(NC(=O)N2CCN(c3c4nc(-c5cnccc5)sc4nc(N)n3)CC2)cc1,445.15645,[M-H]-,20.0,val,Cc1ccc(NC(=O)N2CCN(c3nc(N)nc4sc(-c5cccnc5)nc34)CC2)cc1 +489830,Cc1ccc(NC(=O)N2CCN(c3c4nc(-c5cnccc5)sc4nc(N)n3)CC2)cc1,447.171,[M+H]+,20.0,val,Cc1ccc(NC(=O)N2CCN(c3nc(N)nc4sc(-c5cccnc5)nc34)CC2)cc1 +489831,Cc1ccc(NC(=O)N2CCN(c3c4nc(-c5cnccc5)sc4nc(N)n3)CC2)cc1,447.171,[M+H]+,20.0,val,Cc1ccc(NC(=O)N2CCN(c3nc(N)nc4sc(-c5cccnc5)nc34)CC2)cc1 +489832,Cc1ccc(NC(=O)N2CCN(c3c4nc(-c5cnccc5)sc4nc(N)n3)CC2)cc1,447.171,[M+H]+,60.0,val,Cc1ccc(NC(=O)N2CCN(c3nc(N)nc4sc(-c5cccnc5)nc34)CC2)cc1 +489833,Cc1ccc(NC(=O)N2CCN(c3c4nc(-c5cnccc5)sc4nc(N)n3)CC2)cc1,447.171,[M+H]+,30.0,val,Cc1ccc(NC(=O)N2CCN(c3nc(N)nc4sc(-c5cccnc5)nc34)CC2)cc1 +489834,Cc1ccc(NC(=O)N2CCN(c3c4nc(-c5cnccc5)sc4nc(N)n3)CC2)cc1,447.171,[M+H]+,20.0,val,Cc1ccc(NC(=O)N2CCN(c3nc(N)nc4sc(-c5cccnc5)nc34)CC2)cc1 +489835,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2occ(-c3ccc(O)cc3)c(=O)c2c1,481.0907,[M+Cl]-,20.0,val,COc1cc2c(=O)c(-c3ccc(O)cc3)coc2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +489836,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2occ(-c3ccc(O)cc3)c(=O)c2c1,481.0907,[M+Cl]-,20.0,val,COc1cc2c(=O)c(-c3ccc(O)cc3)coc2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +489837,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2occ(-c3ccc(O)cc3)c(=O)c2c1,481.0907,[M+Cl]-,60.0,val,COc1cc2c(=O)c(-c3ccc(O)cc3)coc2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +489838,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2occ(-c3ccc(O)cc3)c(=O)c2c1,481.0907,[M+Cl]-,15.0,val,COc1cc2c(=O)c(-c3ccc(O)cc3)coc2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +489839,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2occ(-c3ccc(O)cc3)c(=O)c2c1,481.0907,[M+Cl]-,20.0,val,COc1cc2c(=O)c(-c3ccc(O)cc3)coc2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +489840,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2occ(-c3ccc(O)cc3)c(=O)c2c1,491.1195,[M+FA]-,20.0,val,COc1cc2c(=O)c(-c3ccc(O)cc3)coc2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +489841,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2occ(-c3ccc(O)cc3)c(=O)c2c1,491.1195,[M+FA]-,20.0,val,COc1cc2c(=O)c(-c3ccc(O)cc3)coc2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +489842,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2occ(-c3ccc(O)cc3)c(=O)c2c1,491.1195,[M+FA]-,60.0,val,COc1cc2c(=O)c(-c3ccc(O)cc3)coc2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +489843,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2occ(-c3ccc(O)cc3)c(=O)c2c1,491.1195,[M+FA]-,15.0,val,COc1cc2c(=O)c(-c3ccc(O)cc3)coc2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +489844,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2occ(-c3ccc(O)cc3)c(=O)c2c1,491.1195,[M+FA]-,20.0,val,COc1cc2c(=O)c(-c3ccc(O)cc3)coc2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +489845,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2occ(-c3ccc(O)cc3)c(=O)c2c1,491.1195,[M+FA]-,60.0,val,COc1cc2c(=O)c(-c3ccc(O)cc3)coc2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +489846,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2occ(-c3ccc(O)cc3)c(=O)c2c1,491.1195,[M+FA]-,15.0,val,COc1cc2c(=O)c(-c3ccc(O)cc3)coc2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +489847,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2occ(-c3ccc(O)cc3)c(=O)c2c1,491.1195,[M+FA]-,20.0,val,COc1cc2c(=O)c(-c3ccc(O)cc3)coc2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +489848,COc1c(O)ccc(-c2coc3c(ccc(O)c3[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2=O)c1,445.11402,[M-H]-,20.0,val,COc1cc(-c2coc3c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)ccc3c2=O)ccc1O +489849,COc1c(O)ccc(-c2coc3c(ccc(O)c3[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2=O)c1,445.11402,[M-H]-,20.0,val,COc1cc(-c2coc3c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)ccc3c2=O)ccc1O +489850,COc1c(O)ccc(-c2coc3c(ccc(O)c3[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2=O)c1,445.11402,[M-H]-,60.0,val,COc1cc(-c2coc3c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)ccc3c2=O)ccc1O +489851,COc1c(O)ccc(-c2coc3c(ccc(O)c3[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2=O)c1,445.11402,[M-H]-,20.0,val,COc1cc(-c2coc3c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)ccc3c2=O)ccc1O +489852,COc1c(O)ccc(-c2coc3c(ccc(O)c3[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2=O)c1,445.11402,[M-H]-,45.0,val,COc1cc(-c2coc3c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)ccc3c2=O)ccc1O +489853,COc1c(O)cc(-c2coc3c(ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3)c2=O)cc1,491.1195,[M+FA]-,20.0,val,COc1ccc(-c2coc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3c2=O)cc1O +489854,COc1c(O)cc(-c2coc3c(ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3)c2=O)cc1,491.1195,[M+FA]-,20.0,val,COc1ccc(-c2coc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3c2=O)cc1O +489855,COc1c(O)cc(-c2coc3c(ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3)c2=O)cc1,491.1195,[M+FA]-,60.0,val,COc1ccc(-c2coc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3c2=O)cc1O +489856,COc1c(O)cc(-c2coc3c(ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3)c2=O)cc1,491.1195,[M+FA]-,15.0,val,COc1ccc(-c2coc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3c2=O)cc1O +489857,COc1c(O)cc(-c2coc3c(ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3)c2=O)cc1,491.1195,[M+FA]-,20.0,val,COc1ccc(-c2coc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3c2=O)cc1O +489858,COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1,481.0907,[M+Cl]-,20.0,val,COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1 +489859,COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1,481.0907,[M+Cl]-,20.0,val,COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1 +489860,COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1,481.0907,[M+Cl]-,60.0,val,COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1 +489861,COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1,481.0907,[M+Cl]-,15.0,val,COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1 +489862,COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1,491.1195,[M+FA]-,20.0,val,COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1 +489863,COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1,491.1195,[M+FA]-,20.0,val,COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1 +489864,COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1,491.1195,[M+FA]-,60.0,val,COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1 +489865,COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1,491.1195,[M+FA]-,15.0,val,COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1 +489866,COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1,491.1195,[M+FA]-,20.0,val,COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1 +489867,COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1,491.1195,[M+FA]-,60.0,val,COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1 +489868,COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1,491.1195,[M+FA]-,15.0,val,COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1 +489869,COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1,491.1195,[M+FA]-,20.0,val,COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1 +489870,COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1,447.12857,[M+H]+,20.0,val,COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1 +489871,COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1,447.12857,[M+H]+,20.0,val,COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1 +489872,COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1,447.12857,[M+H]+,60.0,val,COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1 +489873,COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1,447.12857,[M+H]+,15.0,val,COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1 +489874,COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1,447.12857,[M+H]+,20.0,val,COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1 +489875,COc1c(O)cc(-c2coc3c(ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3)c2=O)cc1,447.12857,[M+H]+,20.0,val,COc1ccc(-c2coc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3c2=O)cc1O +489876,COc1c(O)cc(-c2coc3c(ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3)c2=O)cc1,447.12857,[M+H]+,20.0,val,COc1ccc(-c2coc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3c2=O)cc1O +489877,COc1c(O)cc(-c2coc3c(ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3)c2=O)cc1,447.12857,[M+H]+,60.0,val,COc1ccc(-c2coc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3c2=O)cc1O +489878,COc1c(O)cc(-c2coc3c(ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3)c2=O)cc1,447.12857,[M+H]+,15.0,val,COc1ccc(-c2coc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3c2=O)cc1O +489879,COc1c(O)cc(-c2coc3c(ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3)c2=O)cc1,447.12857,[M+H]+,20.0,val,COc1ccc(-c2coc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3c2=O)cc1O +489880,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2occ(-c3ccc(O)cc3)c(=O)c2c1,447.12857,[M+H]+,20.0,val,COc1cc2c(=O)c(-c3ccc(O)cc3)coc2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +489881,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2occ(-c3ccc(O)cc3)c(=O)c2c1,447.12857,[M+H]+,20.0,val,COc1cc2c(=O)c(-c3ccc(O)cc3)coc2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +489882,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2occ(-c3ccc(O)cc3)c(=O)c2c1,447.12857,[M+H]+,60.0,val,COc1cc2c(=O)c(-c3ccc(O)cc3)coc2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +489883,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2occ(-c3ccc(O)cc3)c(=O)c2c1,447.12857,[M+H]+,15.0,val,COc1cc2c(=O)c(-c3ccc(O)cc3)coc2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +489884,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2occ(-c3ccc(O)cc3)c(=O)c2c1,447.12857,[M+H]+,20.0,val,COc1cc2c(=O)c(-c3ccc(O)cc3)coc2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +489885,COc1c(O)ccc(-c2coc3c(ccc(O)c3[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2=O)c1,447.12857,[M+H]+,20.0,val,COc1cc(-c2coc3c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)ccc3c2=O)ccc1O +489886,COc1c(O)ccc(-c2coc3c(ccc(O)c3[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2=O)c1,447.12857,[M+H]+,20.0,val,COc1cc(-c2coc3c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)ccc3c2=O)ccc1O +489887,COc1c(O)ccc(-c2coc3c(ccc(O)c3[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2=O)c1,447.12857,[M+H]+,60.0,val,COc1cc(-c2coc3c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)ccc3c2=O)ccc1O +489888,COc1c(O)ccc(-c2coc3c(ccc(O)c3[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2=O)c1,447.12857,[M+H]+,30.0,val,COc1cc(-c2coc3c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)ccc3c2=O)ccc1O +489889,COc1c(O)ccc(-c2coc3c(ccc(O)c3[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2=O)c1,447.12857,[M+H]+,20.0,val,COc1cc(-c2coc3c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)ccc3c2=O)ccc1O +489890,OC[C@H]1O[C@@H](Oc2cc3c(cc2)[C@@H]2Oc4cc5c(cc4[C@@H]2CO3)OCO5)[C@H](O)[C@@H](O)[C@@H]1O,491.1195,[M+FA]-,20.0,val,OC[C@H]1O[C@@H](Oc2ccc3c(c2)OC[C@H]2c4cc5c(cc4O[C@@H]32)OCO5)[C@H](O)[C@@H](O)[C@@H]1O +489891,OC[C@H]1O[C@@H](Oc2cc3c(cc2)[C@@H]2Oc4cc5c(cc4[C@@H]2CO3)OCO5)[C@H](O)[C@@H](O)[C@@H]1O,491.1195,[M+FA]-,20.0,val,OC[C@H]1O[C@@H](Oc2ccc3c(c2)OC[C@H]2c4cc5c(cc4O[C@@H]32)OCO5)[C@H](O)[C@@H](O)[C@@H]1O +489892,OC[C@H]1O[C@@H](Oc2cc3c(cc2)[C@@H]2Oc4cc5c(cc4[C@@H]2CO3)OCO5)[C@H](O)[C@@H](O)[C@@H]1O,491.1195,[M+FA]-,60.0,val,OC[C@H]1O[C@@H](Oc2ccc3c(c2)OC[C@H]2c4cc5c(cc4O[C@@H]32)OCO5)[C@H](O)[C@@H](O)[C@@H]1O +489893,OC[C@H]1O[C@@H](Oc2cc3c(cc2)[C@@H]2Oc4cc5c(cc4[C@@H]2CO3)OCO5)[C@H](O)[C@@H](O)[C@@H]1O,491.1195,[M+FA]-,15.0,val,OC[C@H]1O[C@@H](Oc2ccc3c(c2)OC[C@H]2c4cc5c(cc4O[C@@H]32)OCO5)[C@H](O)[C@@H](O)[C@@H]1O +489894,OC[C@H]1O[C@@H](Oc2cc3c(cc2)[C@@H]2Oc4cc5c(cc4[C@@H]2CO3)OCO5)[C@H](O)[C@@H](O)[C@@H]1O,491.1195,[M+FA]-,20.0,val,OC[C@H]1O[C@@H](Oc2ccc3c(c2)OC[C@H]2c4cc5c(cc4O[C@@H]32)OCO5)[C@H](O)[C@@H](O)[C@@H]1O +489895,OC[C@H]1O[C@@H](Oc2cc3c(cc2)[C@@H]2Oc4cc5c(cc4[C@@H]2CO3)OCO5)[C@H](O)[C@@H](O)[C@@H]1O,491.1195,[M+FA]-,60.0,val,OC[C@H]1O[C@@H](Oc2ccc3c(c2)OC[C@H]2c4cc5c(cc4O[C@@H]32)OCO5)[C@H](O)[C@@H](O)[C@@H]1O +489896,OC[C@H]1O[C@@H](Oc2cc3c(cc2)[C@@H]2Oc4cc5c(cc4[C@@H]2CO3)OCO5)[C@H](O)[C@@H](O)[C@@H]1O,491.1195,[M+FA]-,15.0,val,OC[C@H]1O[C@@H](Oc2ccc3c(c2)OC[C@H]2c4cc5c(cc4O[C@@H]32)OCO5)[C@H](O)[C@@H](O)[C@@H]1O +489897,OC[C@H]1O[C@@H](Oc2cc3c(cc2)[C@@H]2Oc4cc5c(cc4[C@@H]2CO3)OCO5)[C@H](O)[C@@H](O)[C@@H]1O,491.1195,[M+FA]-,20.0,val,OC[C@H]1O[C@@H](Oc2ccc3c(c2)OC[C@H]2c4cc5c(cc4O[C@@H]32)OCO5)[C@H](O)[C@@H](O)[C@@H]1O +489898,COc1c2c(=O)c(-c3ccc(O)cc3)coc2cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1,491.1195,[M+FA]-,20.0,val,COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2occ(-c3ccc(O)cc3)c(=O)c12 +489899,COc1c2c(=O)c(-c3ccc(O)cc3)coc2cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1,491.1195,[M+FA]-,20.0,val,COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2occ(-c3ccc(O)cc3)c(=O)c12 +489900,COc1c2c(=O)c(-c3ccc(O)cc3)coc2cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1,491.1195,[M+FA]-,60.0,val,COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2occ(-c3ccc(O)cc3)c(=O)c12 +489901,COc1c2c(=O)c(-c3ccc(O)cc3)coc2cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1,491.1195,[M+FA]-,15.0,val,COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2occ(-c3ccc(O)cc3)c(=O)c12 +489902,COc1c2c(=O)c(-c3ccc(O)cc3)coc2cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1,491.1195,[M+FA]-,20.0,val,COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2occ(-c3ccc(O)cc3)c(=O)c12 +489903,COc1c2c(=O)c(-c3ccc(O)cc3)coc2cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1,491.1195,[M+FA]-,60.0,val,COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2occ(-c3ccc(O)cc3)c(=O)c12 +489904,COc1c2c(=O)c(-c3ccc(O)cc3)coc2cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1,491.1195,[M+FA]-,15.0,val,COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2occ(-c3ccc(O)cc3)c(=O)c12 +489905,COc1c2c(=O)c(-c3ccc(O)cc3)coc2cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1,491.1195,[M+FA]-,20.0,val,COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2occ(-c3ccc(O)cc3)c(=O)c12 +489906,COc1c2oc(-c3ccccc3)cc(=O)c2c(O)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,445.11402,[M-H]-,20.0,val,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c2c(=O)cc(-c3ccccc3)oc12 +489907,COc1c2oc(-c3ccccc3)cc(=O)c2c(O)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,445.11402,[M-H]-,20.0,val,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c2c(=O)cc(-c3ccccc3)oc12 +489908,COc1c2oc(-c3ccccc3)cc(=O)c2c(O)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,445.11402,[M-H]-,60.0,val,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c2c(=O)cc(-c3ccccc3)oc12 +489909,COc1c2oc(-c3ccccc3)cc(=O)c2c(O)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,445.11402,[M-H]-,20.0,val,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c2c(=O)cc(-c3ccccc3)oc12 +489910,COc1c2oc(-c3ccccc3)cc(=O)c2c(O)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,445.11402,[M-H]-,45.0,val,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c2c(=O)cc(-c3ccccc3)oc12 +489911,COc1c2c(=O)c(-c3ccc(O)cc3)coc2cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1,447.12857,[M+H]+,20.0,val,COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2occ(-c3ccc(O)cc3)c(=O)c12 +489912,COc1c2c(=O)c(-c3ccc(O)cc3)coc2cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1,447.12857,[M+H]+,20.0,val,COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2occ(-c3ccc(O)cc3)c(=O)c12 +489913,COc1c2c(=O)c(-c3ccc(O)cc3)coc2cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1,447.12857,[M+H]+,60.0,val,COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2occ(-c3ccc(O)cc3)c(=O)c12 +489914,COc1c2c(=O)c(-c3ccc(O)cc3)coc2cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1,447.12857,[M+H]+,15.0,val,COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2occ(-c3ccc(O)cc3)c(=O)c12 +489915,COc1c2c(=O)c(-c3ccc(O)cc3)coc2cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1,447.12857,[M+H]+,20.0,val,COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2occ(-c3ccc(O)cc3)c(=O)c12 +489916,COc1c2c(=O)c(-c3ccc(O)cc3)coc2cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1,447.12857,[M+H]+,60.0,val,COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2occ(-c3ccc(O)cc3)c(=O)c12 +489917,COc1c2c(=O)c(-c3ccc(O)cc3)coc2cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1,447.12857,[M+H]+,15.0,val,COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2occ(-c3ccc(O)cc3)c(=O)c12 +489918,COc1c2c(=O)c(-c3ccc(O)cc3)coc2cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1,447.12857,[M+H]+,20.0,val,COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2occ(-c3ccc(O)cc3)c(=O)c12 +489919,COc1c2oc(-c3ccccc3)cc(=O)c2c(O)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,447.12857,[M+H]+,20.0,val,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c2c(=O)cc(-c3ccccc3)oc12 +489920,COc1c2oc(-c3ccccc3)cc(=O)c2c(O)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,447.12857,[M+H]+,20.0,val,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c2c(=O)cc(-c3ccccc3)oc12 +489921,COc1c2oc(-c3ccccc3)cc(=O)c2c(O)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,447.12857,[M+H]+,60.0,val,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c2c(=O)cc(-c3ccccc3)oc12 +489922,COc1c2oc(-c3ccccc3)cc(=O)c2c(O)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,447.12857,[M+H]+,15.0,val,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c2c(=O)cc(-c3ccccc3)oc12 +489923,COc1c2oc(-c3ccccc3)cc(=O)c2c(O)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,447.12857,[M+H]+,20.0,val,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c2c(=O)cc(-c3ccccc3)oc12 +489924,COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)cc3o2)cc1,481.0907,[M+Cl]-,20.0,val,COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)cc3o2)cc1 +489925,COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)cc3o2)cc1,481.0907,[M+Cl]-,20.0,val,COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)cc3o2)cc1 +489926,COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)cc3o2)cc1,481.0907,[M+Cl]-,60.0,val,COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)cc3o2)cc1 +489927,COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)cc3o2)cc1,491.1195,[M+FA]-,20.0,val,COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)cc3o2)cc1 +489928,COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)cc3o2)cc1,491.1195,[M+FA]-,20.0,val,COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)cc3o2)cc1 +489929,COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)cc3o2)cc1,491.1195,[M+FA]-,60.0,val,COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)cc3o2)cc1 +489930,COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)cc3o2)cc1,491.1195,[M+FA]-,15.0,val,COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)cc3o2)cc1 +489931,COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)cc3o2)cc1,491.1195,[M+FA]-,20.0,val,COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)cc3o2)cc1 +489932,COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)cc3o2)cc1,491.1195,[M+FA]-,20.0,val,COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)cc3o2)cc1 +489933,COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)cc3o2)cc1,491.1195,[M+FA]-,15.0,val,COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)cc3o2)cc1 +489934,COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)cc3o2)cc1,491.1195,[M+FA]-,60.0,val,COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)cc3o2)cc1 +489935,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccccc3)cc(=O)c2c1O,445.11402,[M-H]-,20.0,val,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccccc3)cc(=O)c2c1O +489936,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccccc3)cc(=O)c2c1O,445.11402,[M-H]-,20.0,val,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccccc3)cc(=O)c2c1O +489937,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccccc3)cc(=O)c2c1O,445.11402,[M-H]-,60.0,val,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccccc3)cc(=O)c2c1O +489938,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccccc3)cc(=O)c2c1O,445.11402,[M-H]-,30.0,val,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccccc3)cc(=O)c2c1O +489939,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccccc3)cc(=O)c2c1O,445.11402,[M-H]-,20.0,val,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccccc3)cc(=O)c2c1O +489940,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccccc3)cc(=O)c2c1O,481.0907,[M+Cl]-,20.0,val,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccccc3)cc(=O)c2c1O +489941,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccccc3)cc(=O)c2c1O,481.0907,[M+Cl]-,20.0,val,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccccc3)cc(=O)c2c1O +489942,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccccc3)cc(=O)c2c1O,481.0907,[M+Cl]-,60.0,val,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccccc3)cc(=O)c2c1O +489943,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccccc3)cc(=O)c2c1O,481.0907,[M+Cl]-,15.0,val,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccccc3)cc(=O)c2c1O +489944,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccccc3)cc(=O)c2c1O,481.0907,[M+Cl]-,20.0,val,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccccc3)cc(=O)c2c1O +489945,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccccc3)cc(=O)c2c1O,491.1195,[M+FA]-,20.0,val,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccccc3)cc(=O)c2c1O +489946,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccccc3)cc(=O)c2c1O,491.1195,[M+FA]-,20.0,val,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccccc3)cc(=O)c2c1O +489947,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccccc3)cc(=O)c2c1O,491.1195,[M+FA]-,60.0,val,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccccc3)cc(=O)c2c1O +489948,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccccc3)cc(=O)c2c1O,491.1195,[M+FA]-,15.0,val,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccccc3)cc(=O)c2c1O +489949,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccccc3)cc(=O)c2c1O,491.1195,[M+FA]-,20.0,val,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccccc3)cc(=O)c2c1O +489950,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccccc3)cc(=O)c2c1O,491.1195,[M+FA]-,60.0,val,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccccc3)cc(=O)c2c1O +489951,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccccc3)cc(=O)c2c1O,491.1195,[M+FA]-,20.0,val,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccccc3)cc(=O)c2c1O +489952,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccccc3)cc(=O)c2c1O,491.1195,[M+FA]-,15.0,val,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccccc3)cc(=O)c2c1O +489953,COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(c1)C(=O)c1cc(C)cc(O)c1C2=O,445.11402,[M-H]-,20.0,val,COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(c1)C(=O)c1cc(C)cc(O)c1C2=O +489954,COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(c1)C(=O)c1cc(C)cc(O)c1C2=O,445.11402,[M-H]-,20.0,val,COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(c1)C(=O)c1cc(C)cc(O)c1C2=O +489955,COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(c1)C(=O)c1cc(C)cc(O)c1C2=O,445.11402,[M-H]-,60.0,val,COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(c1)C(=O)c1cc(C)cc(O)c1C2=O +489956,COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(c1)C(=O)c1cc(C)cc(O)c1C2=O,445.11402,[M-H]-,30.0,val,COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(c1)C(=O)c1cc(C)cc(O)c1C2=O +489957,COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(c1)C(=O)c1cc(C)cc(O)c1C2=O,445.11402,[M-H]-,20.0,val,COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(c1)C(=O)c1cc(C)cc(O)c1C2=O +489958,COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(c1)C(=O)c1cc(C)cc(O)c1C2=O,491.1195,[M+FA]-,20.0,val,COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(c1)C(=O)c1cc(C)cc(O)c1C2=O +489959,COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(c1)C(=O)c1cc(C)cc(O)c1C2=O,491.1195,[M+FA]-,20.0,val,COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(c1)C(=O)c1cc(C)cc(O)c1C2=O +489960,COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(c1)C(=O)c1cc(C)cc(O)c1C2=O,491.1195,[M+FA]-,60.0,val,COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(c1)C(=O)c1cc(C)cc(O)c1C2=O +489961,COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(c1)C(=O)c1cc(C)cc(O)c1C2=O,491.1195,[M+FA]-,15.0,val,COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(c1)C(=O)c1cc(C)cc(O)c1C2=O +489962,COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(c1)C(=O)c1cc(C)cc(O)c1C2=O,491.1195,[M+FA]-,20.0,val,COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(c1)C(=O)c1cc(C)cc(O)c1C2=O +489963,COc1cc2oc(-c3ccc(O)cc3)cc(=O)c2c(O)c1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,445.11402,[M-H]-,20.0,val,COc1cc2oc(-c3ccc(O)cc3)cc(=O)c2c(O)c1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +489964,COc1cc2oc(-c3ccc(O)cc3)cc(=O)c2c(O)c1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,445.11402,[M-H]-,20.0,val,COc1cc2oc(-c3ccc(O)cc3)cc(=O)c2c(O)c1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +489965,COc1cc2oc(-c3ccc(O)cc3)cc(=O)c2c(O)c1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,445.11402,[M-H]-,60.0,val,COc1cc2oc(-c3ccc(O)cc3)cc(=O)c2c(O)c1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +489966,COc1cc2oc(-c3ccc(O)cc3)cc(=O)c2c(O)c1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,445.11402,[M-H]-,20.0,val,COc1cc2oc(-c3ccc(O)cc3)cc(=O)c2c(O)c1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +489967,COc1cc2oc(-c3ccc(O)cc3)cc(=O)c2c(O)c1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,445.11402,[M-H]-,60.0,val,COc1cc2oc(-c3ccc(O)cc3)cc(=O)c2c(O)c1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +489968,COc1cc2oc(-c3ccc(O)cc3)cc(=O)c2c(O)c1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,445.11402,[M-H]-,20.0,val,COc1cc2oc(-c3ccc(O)cc3)cc(=O)c2c(O)c1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +489969,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccccc3)cc(=O)c2c1O,447.12857,[M+H]+,20.0,val,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccccc3)cc(=O)c2c1O +489970,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccccc3)cc(=O)c2c1O,447.12857,[M+H]+,20.0,val,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccccc3)cc(=O)c2c1O +489971,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccccc3)cc(=O)c2c1O,447.12857,[M+H]+,60.0,val,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccccc3)cc(=O)c2c1O +489972,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccccc3)cc(=O)c2c1O,447.12857,[M+H]+,15.0,val,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccccc3)cc(=O)c2c1O +489973,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccccc3)cc(=O)c2c1O,447.12857,[M+H]+,20.0,val,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccccc3)cc(=O)c2c1O +489974,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccccc3)cc(=O)c2c1O,447.12857,[M+H]+,60.0,val,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccccc3)cc(=O)c2c1O +489975,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccccc3)cc(=O)c2c1O,447.12857,[M+H]+,15.0,val,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccccc3)cc(=O)c2c1O +489976,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccccc3)cc(=O)c2c1O,447.12857,[M+H]+,20.0,val,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccccc3)cc(=O)c2c1O +489977,COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)cc3o2)cc1,447.12857,[M+H]+,20.0,val,COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)cc3o2)cc1 +489978,COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)cc3o2)cc1,447.12857,[M+H]+,20.0,val,COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)cc3o2)cc1 +489979,COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)cc3o2)cc1,447.12857,[M+H]+,60.0,val,COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)cc3o2)cc1 +489980,COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)cc3o2)cc1,447.12857,[M+H]+,15.0,val,COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)cc3o2)cc1 +489981,COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)cc3o2)cc1,447.12857,[M+H]+,20.0,val,COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)cc3o2)cc1 +489982,COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)cc3o2)cc1,447.12857,[M+H]+,20.0,val,COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)cc3o2)cc1 +489983,COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)cc3o2)cc1,447.12857,[M+H]+,60.0,val,COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)cc3o2)cc1 +489984,COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)cc3o2)cc1,447.12857,[M+H]+,15.0,val,COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)cc3o2)cc1 +489985,COc1cc2oc(-c3ccc(O)cc3)cc(=O)c2c(O)c1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,447.12857,[M+H]+,20.0,val,COc1cc2oc(-c3ccc(O)cc3)cc(=O)c2c(O)c1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +489986,COc1cc2oc(-c3ccc(O)cc3)cc(=O)c2c(O)c1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,447.12857,[M+H]+,20.0,val,COc1cc2oc(-c3ccc(O)cc3)cc(=O)c2c(O)c1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +489987,COc1cc2oc(-c3ccc(O)cc3)cc(=O)c2c(O)c1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,447.12857,[M+H]+,60.0,val,COc1cc2oc(-c3ccc(O)cc3)cc(=O)c2c(O)c1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +489988,COc1cc2oc(-c3ccc(O)cc3)cc(=O)c2c(O)c1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,447.12857,[M+H]+,15.0,val,COc1cc2oc(-c3ccc(O)cc3)cc(=O)c2c(O)c1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +489989,COc1cc2oc(-c3ccc(O)cc3)cc(=O)c2c(O)c1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,447.12857,[M+H]+,20.0,val,COc1cc2oc(-c3ccc(O)cc3)cc(=O)c2c(O)c1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +489990,CCOc1ccc(C(=O)CCC(=O)OCC(=O)c2cc3c(cc2)OCCO3)cc1,399.14383,[M+H]+,20.0,val,CCOc1ccc(C(=O)CCC(=O)OCC(=O)c2ccc3c(c2)OCCO3)cc1 +489991,CCOc1ccc(C(=O)CCC(=O)OCC(=O)c2cc3c(cc2)OCCO3)cc1,399.14383,[M+H]+,20.0,val,CCOc1ccc(C(=O)CCC(=O)OCC(=O)c2ccc3c(c2)OCCO3)cc1 +489992,CCOc1ccc(C(=O)CCC(=O)OCC(=O)c2cc3c(cc2)OCCO3)cc1,399.14383,[M+H]+,60.0,val,CCOc1ccc(C(=O)CCC(=O)OCC(=O)c2ccc3c(c2)OCCO3)cc1 +489993,CCOc1ccc(C(=O)CCC(=O)OCC(=O)c2cc3c(cc2)OCCO3)cc1,399.14383,[M+H]+,15.0,val,CCOc1ccc(C(=O)CCC(=O)OCC(=O)c2ccc3c(c2)OCCO3)cc1 +489994,CCOc1ccc(C(=O)CCC(=O)OCC(=O)c2cc3c(cc2)OCCO3)cc1,399.14383,[M+H]+,20.0,val,CCOc1ccc(C(=O)CCC(=O)OCC(=O)c2ccc3c(c2)OCCO3)cc1 +489995,CCOc1ccc(C(=O)CCC(=O)OCC(=O)c2cc3c(cc2)OCCO3)cc1,421.12577,[M+Na]+,20.0,val,CCOc1ccc(C(=O)CCC(=O)OCC(=O)c2ccc3c(c2)OCCO3)cc1 +489996,CCOc1ccc(C(=O)CCC(=O)OCC(=O)c2cc3c(cc2)OCCO3)cc1,421.12577,[M+Na]+,20.0,val,CCOc1ccc(C(=O)CCC(=O)OCC(=O)c2ccc3c(c2)OCCO3)cc1 +489997,COc1ccc(/C=C/C(=O)OCC(O)COC(=O)/C=C/c2ccc(O)cc2)cc1,397.12928,[M-H]-,20.0,val,COc1ccc(/C=C/C(=O)OCC(O)COC(=O)/C=C/c2ccc(O)cc2)cc1 +489998,COc1ccc(/C=C/C(=O)OCC(O)COC(=O)/C=C/c2ccc(O)cc2)cc1,397.12928,[M-H]-,20.0,val,COc1ccc(/C=C/C(=O)OCC(O)COC(=O)/C=C/c2ccc(O)cc2)cc1 +489999,COc1ccc(/C=C/C(=O)OCC(O)COC(=O)/C=C/c2ccc(O)cc2)cc1,397.12928,[M-H]-,60.0,val,COc1ccc(/C=C/C(=O)OCC(O)COC(=O)/C=C/c2ccc(O)cc2)cc1 +490000,COc1ccc(/C=C/C(=O)OCC(O)COC(=O)/C=C/c2ccc(O)cc2)cc1,397.12928,[M-H]-,30.0,val,COc1ccc(/C=C/C(=O)OCC(O)COC(=O)/C=C/c2ccc(O)cc2)cc1 +490001,COc1ccc(/C=C/C(=O)OCC(O)COC(=O)/C=C/c2ccc(O)cc2)cc1,397.12928,[M-H]-,20.0,val,COc1ccc(/C=C/C(=O)OCC(O)COC(=O)/C=C/c2ccc(O)cc2)cc1 +490002,COC1C=C(COC(=O)c2ccccc2)C(O)C(OC(=O)c2ccccc2)C1O,381.13327,[M+H-H2O]+,20.0,val,COC1C=C(COC(=O)c2ccccc2)C(O)C(OC(=O)c2ccccc2)C1O +490003,COC1C=C(COC(=O)c2ccccc2)C(O)C(OC(=O)c2ccccc2)C1O,381.13327,[M+H-H2O]+,20.0,val,COC1C=C(COC(=O)c2ccccc2)C(O)C(OC(=O)c2ccccc2)C1O +490004,COC1C=C(COC(=O)c2ccccc2)C(O)C(OC(=O)c2ccccc2)C1O,381.13327,[M+H-H2O]+,60.0,val,COC1C=C(COC(=O)c2ccccc2)C(O)C(OC(=O)c2ccccc2)C1O +490005,COC1C=C(COC(=O)c2ccccc2)C(O)C(OC(=O)c2ccccc2)C1O,381.13327,[M+H-H2O]+,30.0,val,COC1C=C(COC(=O)c2ccccc2)C(O)C(OC(=O)c2ccccc2)C1O +490006,COC1C=C(COC(=O)c2ccccc2)C(O)C(OC(=O)c2ccccc2)C1O,381.13327,[M+H-H2O]+,20.0,val,COC1C=C(COC(=O)c2ccccc2)C(O)C(OC(=O)c2ccccc2)C1O +490007,COC1C=C(COC(=O)c2ccccc2)C(O)C(OC(=O)c2ccccc2)C1O,399.14383,[M+H]+,20.0,val,COC1C=C(COC(=O)c2ccccc2)C(O)C(OC(=O)c2ccccc2)C1O +490008,COC1C=C(COC(=O)c2ccccc2)C(O)C(OC(=O)c2ccccc2)C1O,399.14383,[M+H]+,20.0,val,COC1C=C(COC(=O)c2ccccc2)C(O)C(OC(=O)c2ccccc2)C1O +490009,COC1C=C(COC(=O)c2ccccc2)C(O)C(OC(=O)c2ccccc2)C1O,399.14383,[M+H]+,60.0,val,COC1C=C(COC(=O)c2ccccc2)C(O)C(OC(=O)c2ccccc2)C1O +490010,COC1C=C(COC(=O)c2ccccc2)C(O)C(OC(=O)c2ccccc2)C1O,399.14383,[M+H]+,15.0,val,COC1C=C(COC(=O)c2ccccc2)C(O)C(OC(=O)c2ccccc2)C1O +490011,COC1C=C(COC(=O)c2ccccc2)C(O)C(OC(=O)c2ccccc2)C1O,399.14383,[M+H]+,20.0,val,COC1C=C(COC(=O)c2ccccc2)C(O)C(OC(=O)c2ccccc2)C1O +490012,COc1cc([C@@H]2c3cc4c(cc3C[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC,399.14383,[M+H]+,20.0,val,COc1cc([C@@H]2c3cc4c(cc3C[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC +490013,COc1cc([C@@H]2c3cc4c(cc3C[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC,399.14383,[M+H]+,20.0,val,COc1cc([C@@H]2c3cc4c(cc3C[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC +490014,COc1cc([C@@H]2c3cc4c(cc3C[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC,399.14383,[M+H]+,15.0,val,COc1cc([C@@H]2c3cc4c(cc3C[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC +490015,COc1cc([C@@H]2c3cc4c(cc3C[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC,399.14383,[M+H]+,60.0,val,COc1cc([C@@H]2c3cc4c(cc3C[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC +490016,COc1cc([C@@H]2c3cc4c(cc3C[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC,399.14383,[M+H]+,30.0,val,COc1cc([C@@H]2c3cc4c(cc3C[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC +490017,COc1cc([C@@H]2c3cc4c(cc3C[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC,399.14383,[M+H]+,20.0,val,COc1cc([C@@H]2c3cc4c(cc3C[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC +490018,COc1cc([C@@H]2c3cc4c(cc3C[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC,399.14383,[M+H]+,60.0,val,COc1cc([C@@H]2c3cc4c(cc3C[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC +490019,COc1cc([C@@H]2c3cc4c(cc3C[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC,399.14383,[M+H]+,20.0,val,COc1cc([C@@H]2c3cc4c(cc3C[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC +490020,COc1cc([C@@H]2c3cc4c(cc3C[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC,416.17038,[M+NH4]+,20.0,val,COc1cc([C@@H]2c3cc4c(cc3C[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC +490021,COc1cc([C@@H]2c3cc4c(cc3C[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC,416.17038,[M+NH4]+,20.0,val,COc1cc([C@@H]2c3cc4c(cc3C[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC +490022,COc1cc([C@@H]2c3cc4c(cc3C[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC,416.17038,[M+NH4]+,60.0,val,COc1cc([C@@H]2c3cc4c(cc3C[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC +490023,COc1cc([C@@H]2c3cc4c(cc3C[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC,416.17038,[M+NH4]+,15.0,val,COc1cc([C@@H]2c3cc4c(cc3C[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC +490024,COc1cc([C@@H]2c3cc4c(cc3C[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC,416.17038,[M+NH4]+,20.0,val,COc1cc([C@@H]2c3cc4c(cc3C[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC +490025,Nc1c(Br)cc2ccc(CC[C@H]3C[C@@H](n4ccc5c(N)ncnc54)[C@H](O)[C@@H]3O)cc2n1,527.10479,[M+FA]-,15.0,val,Nc1nc2cc(CC[C@H]3C[C@@H](n4ccc5c(N)ncnc54)[C@H](O)[C@@H]3O)ccc2cc1Br +490026,Nc1c(Br)cc2ccc(CC[C@H]3C[C@@H](n4ccc5c(N)ncnc54)[C@H](O)[C@@H]3O)cc2n1,527.10479,[M+FA]-,15.0,val,Nc1nc2cc(CC[C@H]3C[C@@H](n4ccc5c(N)ncnc54)[C@H](O)[C@@H]3O)ccc2cc1Br +490027,Nc1c(Br)cc2ccc(CC[C@H]3C[C@@H](n4ccc5c(N)ncnc54)[C@H](O)[C@@H]3O)cc2n1,527.10479,[M+FA]-,15.0,val,Nc1nc2cc(CC[C@H]3C[C@@H](n4ccc5c(N)ncnc54)[C@H](O)[C@@H]3O)ccc2cc1Br +490028,Nc1c(Br)cc2ccc(CC[C@H]3C[C@@H](n4ccc5c(N)ncnc54)[C@H](O)[C@@H]3O)cc2n1,483.11386,[M+H]+,20.0,val,Nc1nc2cc(CC[C@H]3C[C@@H](n4ccc5c(N)ncnc54)[C@H](O)[C@@H]3O)ccc2cc1Br +490029,Nc1c(Br)cc2ccc(CC[C@H]3C[C@@H](n4ccc5c(N)ncnc54)[C@H](O)[C@@H]3O)cc2n1,483.11386,[M+H]+,20.0,val,Nc1nc2cc(CC[C@H]3C[C@@H](n4ccc5c(N)ncnc54)[C@H](O)[C@@H]3O)ccc2cc1Br +490030,Nc1c(Br)cc2ccc(CC[C@H]3C[C@@H](n4ccc5c(N)ncnc54)[C@H](O)[C@@H]3O)cc2n1,483.11386,[M+H]+,60.0,val,Nc1nc2cc(CC[C@H]3C[C@@H](n4ccc5c(N)ncnc54)[C@H](O)[C@@H]3O)ccc2cc1Br +490031,Nc1c(Br)cc2ccc(CC[C@H]3C[C@@H](n4ccc5c(N)ncnc54)[C@H](O)[C@@H]3O)cc2n1,483.11386,[M+H]+,20.0,val,Nc1nc2cc(CC[C@H]3C[C@@H](n4ccc5c(N)ncnc54)[C@H](O)[C@@H]3O)ccc2cc1Br +490032,Nc1c(Br)cc2ccc(CC[C@H]3C[C@@H](n4ccc5c(N)ncnc54)[C@H](O)[C@@H]3O)cc2n1,483.11386,[M+H]+,45.0,val,Nc1nc2cc(CC[C@H]3C[C@@H](n4ccc5c(N)ncnc54)[C@H](O)[C@@H]3O)ccc2cc1Br +490033,Cc1nn(C)cc1-c1nc2ncc(Cl)c(N3CCN(Cc4ccc(Cl)cc4)CC3)c2[nH]1,454.13192,[M-H]-,60.0,val,Cc1nn(C)cc1-c1nc2ncc(Cl)c(N3CCN(Cc4ccc(Cl)cc4)CC3)c2[nH]1 +490034,Cc1nn(C)cc1-c1nc2ncc(Cl)c(N3CCN(Cc4ccc(Cl)cc4)CC3)c2[nH]1,454.13192,[M-H]-,60.0,val,Cc1nn(C)cc1-c1nc2ncc(Cl)c(N3CCN(Cc4ccc(Cl)cc4)CC3)c2[nH]1 +490035,Cc1nn(C)cc1-c1nc2ncc(Cl)c(N3CCN(Cc4ccc(Cl)cc4)CC3)c2[nH]1,454.13192,[M-H]-,20.0,val,Cc1nn(C)cc1-c1nc2ncc(Cl)c(N3CCN(Cc4ccc(Cl)cc4)CC3)c2[nH]1 +490036,Cc1nn(C)cc1-c1nc2ncc(Cl)c(N3CCN(Cc4ccc(Cl)cc4)CC3)c2[nH]1,454.13192,[M-H]-,60.0,val,Cc1nn(C)cc1-c1nc2ncc(Cl)c(N3CCN(Cc4ccc(Cl)cc4)CC3)c2[nH]1 +490037,Cc1nn(C)cc1-c1nc2ncc(Cl)c(N3CCN(Cc4ccc(Cl)cc4)CC3)c2[nH]1,454.13192,[M-H]-,60.0,val,Cc1nn(C)cc1-c1nc2ncc(Cl)c(N3CCN(Cc4ccc(Cl)cc4)CC3)c2[nH]1 +490038,Cc1nn(C)cc1-c1nc2ncc(Cl)c(N3CCN(Cc4ccc(Cl)cc4)CC3)c2[nH]1,456.14648,[M+H]+,20.0,val,Cc1nn(C)cc1-c1nc2ncc(Cl)c(N3CCN(Cc4ccc(Cl)cc4)CC3)c2[nH]1 +490039,Cc1nn(C)cc1-c1nc2ncc(Cl)c(N3CCN(Cc4ccc(Cl)cc4)CC3)c2[nH]1,456.14648,[M+H]+,20.0,val,Cc1nn(C)cc1-c1nc2ncc(Cl)c(N3CCN(Cc4ccc(Cl)cc4)CC3)c2[nH]1 +490040,Cc1nn(C)cc1-c1nc2ncc(Cl)c(N3CCN(Cc4ccc(Cl)cc4)CC3)c2[nH]1,456.14648,[M+H]+,60.0,val,Cc1nn(C)cc1-c1nc2ncc(Cl)c(N3CCN(Cc4ccc(Cl)cc4)CC3)c2[nH]1 +490041,Cc1nn(C)cc1-c1nc2ncc(Cl)c(N3CCN(Cc4ccc(Cl)cc4)CC3)c2[nH]1,456.14648,[M+H]+,20.0,val,Cc1nn(C)cc1-c1nc2ncc(Cl)c(N3CCN(Cc4ccc(Cl)cc4)CC3)c2[nH]1 +490042,Cc1nn(C)cc1-c1nc2ncc(Cl)c(N3CCN(Cc4ccc(Cl)cc4)CC3)c2[nH]1,456.14648,[M+H]+,45.0,val,Cc1nn(C)cc1-c1nc2ncc(Cl)c(N3CCN(Cc4ccc(Cl)cc4)CC3)c2[nH]1 +490043,Cc1nn(C)cc1-c1nc2ncc(Cl)c(N3CCN(Cc4ccc(Cl)cc4)CC3)c2[nH]1,456.14648,[M+H]+,60.0,val,Cc1nn(C)cc1-c1nc2ncc(Cl)c(N3CCN(Cc4ccc(Cl)cc4)CC3)c2[nH]1 +490044,Cc1nn(C)cc1-c1nc2ncc(Cl)c(N3CCN(Cc4ccc(Cl)cc4)CC3)c2[nH]1,456.14648,[M+H]+,20.0,val,Cc1nn(C)cc1-c1nc2ncc(Cl)c(N3CCN(Cc4ccc(Cl)cc4)CC3)c2[nH]1 +490045,Cc1nn(C)cc1-c1nc2ncc(Cl)c(N3CCN(Cc4ccc(Cl)cc4)CC3)c2[nH]1,456.14648,[M+H]+,45.0,val,Cc1nn(C)cc1-c1nc2ncc(Cl)c(N3CCN(Cc4ccc(Cl)cc4)CC3)c2[nH]1 +490046,Cc1nn(-c2c(CO)cccn2)cc1CN1CCC2(CC1)OCC(F)(F)c1c2sc(Cl)c1,481.12711,[M+H]+,20.0,val,Cc1nn(-c2ncccc2CO)cc1CN1CCC2(CC1)OCC(F)(F)c1cc(Cl)sc12 +490047,Cc1nn(-c2c(CO)cccn2)cc1CN1CCC2(CC1)OCC(F)(F)c1c2sc(Cl)c1,481.12711,[M+H]+,20.0,val,Cc1nn(-c2ncccc2CO)cc1CN1CCC2(CC1)OCC(F)(F)c1cc(Cl)sc12 +490048,Cc1nn(-c2c(CO)cccn2)cc1CN1CCC2(CC1)OCC(F)(F)c1c2sc(Cl)c1,481.12711,[M+H]+,60.0,val,Cc1nn(-c2ncccc2CO)cc1CN1CCC2(CC1)OCC(F)(F)c1cc(Cl)sc12 +490049,Cc1nn(-c2c(CO)cccn2)cc1CN1CCC2(CC1)OCC(F)(F)c1c2sc(Cl)c1,481.12711,[M+H]+,15.0,val,Cc1nn(-c2ncccc2CO)cc1CN1CCC2(CC1)OCC(F)(F)c1cc(Cl)sc12 +490050,Cc1nn(-c2c(CO)cccn2)cc1CN1CCC2(CC1)OCC(F)(F)c1c2sc(Cl)c1,481.12711,[M+H]+,20.0,val,Cc1nn(-c2ncccc2CO)cc1CN1CCC2(CC1)OCC(F)(F)c1cc(Cl)sc12 +490051,Cc1nn(-c2c(CO)cccn2)cc1CN1CCC2(CC1)OCC(F)(F)c1c2sc(Cl)c1,481.12711,[M+H]+,60.0,val,Cc1nn(-c2ncccc2CO)cc1CN1CCC2(CC1)OCC(F)(F)c1cc(Cl)sc12 +490052,Cc1nn(-c2c(CO)cccn2)cc1CN1CCC2(CC1)OCC(F)(F)c1c2sc(Cl)c1,481.12711,[M+H]+,15.0,val,Cc1nn(-c2ncccc2CO)cc1CN1CCC2(CC1)OCC(F)(F)c1cc(Cl)sc12 +490053,Cc1nn(-c2c(CO)cccn2)cc1CN1CCC2(CC1)OCC(F)(F)c1c2sc(Cl)c1,481.12711,[M+H]+,20.0,val,Cc1nn(-c2ncccc2CO)cc1CN1CCC2(CC1)OCC(F)(F)c1cc(Cl)sc12 +490054,Cc1nccn1-c1c(CNC(=O)C2(c3ccccc3Cl)CCOCC2)cccn1,409.14368,[M-H]-,20.0,val,Cc1nccn1-c1ncccc1CNC(=O)C1(c2ccccc2Cl)CCOCC1 +490055,Cc1nccn1-c1c(CNC(=O)C2(c3ccccc3Cl)CCOCC2)cccn1,409.14368,[M-H]-,20.0,val,Cc1nccn1-c1ncccc1CNC(=O)C1(c2ccccc2Cl)CCOCC1 +490056,Cc1nccn1-c1c(CNC(=O)C2(c3ccccc3Cl)CCOCC2)cccn1,409.14368,[M-H]-,60.0,val,Cc1nccn1-c1ncccc1CNC(=O)C1(c2ccccc2Cl)CCOCC1 +490057,Cc1nccn1-c1c(CNC(=O)C2(c3ccccc3Cl)CCOCC2)cccn1,409.14368,[M-H]-,15.0,val,Cc1nccn1-c1ncccc1CNC(=O)C1(c2ccccc2Cl)CCOCC1 +490058,Cc1nccn1-c1c(CNC(=O)C2(c3ccccc3Cl)CCOCC2)cccn1,409.14368,[M-H]-,20.0,val,Cc1nccn1-c1ncccc1CNC(=O)C1(c2ccccc2Cl)CCOCC1 +490059,Cc1nccn1-c1c(CNC(=O)C2(c3ccccc3Cl)CCOCC2)cccn1,455.14916,[M+FA]-,15.0,val,Cc1nccn1-c1ncccc1CNC(=O)C1(c2ccccc2Cl)CCOCC1 +490060,Cc1nccn1-c1c(CNC(=O)C2(c3ccccc3Cl)CCOCC2)cccn1,455.14916,[M+FA]-,15.0,val,Cc1nccn1-c1ncccc1CNC(=O)C1(c2ccccc2Cl)CCOCC1 +490061,Cc1nccn1-c1c(CNC(=O)C2(c3ccccc3Cl)CCOCC2)cccn1,455.14916,[M+FA]-,20.0,val,Cc1nccn1-c1ncccc1CNC(=O)C1(c2ccccc2Cl)CCOCC1 +490062,Cc1nccn1-c1c(CNC(=O)C2(c3ccccc3Cl)CCOCC2)cccn1,455.14916,[M+FA]-,60.0,val,Cc1nccn1-c1ncccc1CNC(=O)C1(c2ccccc2Cl)CCOCC1 +490063,Cc1nccn1-c1c(CNC(=O)C2(c3ccccc3Cl)CCOCC2)cccn1,455.14916,[M+FA]-,15.0,val,Cc1nccn1-c1ncccc1CNC(=O)C1(c2ccccc2Cl)CCOCC1 +490064,Cc1nccn1-c1c(CNC(=O)C2(c3ccccc3Cl)CCOCC2)cccn1,411.15823,[M+H]+,20.0,val,Cc1nccn1-c1ncccc1CNC(=O)C1(c2ccccc2Cl)CCOCC1 +490065,Cc1nccn1-c1c(CNC(=O)C2(c3ccccc3Cl)CCOCC2)cccn1,411.15823,[M+H]+,20.0,val,Cc1nccn1-c1ncccc1CNC(=O)C1(c2ccccc2Cl)CCOCC1 +490066,Cc1nccn1-c1c(CNC(=O)C2(c3ccccc3Cl)CCOCC2)cccn1,411.15823,[M+H]+,60.0,val,Cc1nccn1-c1ncccc1CNC(=O)C1(c2ccccc2Cl)CCOCC1 +490067,Cc1nccn1-c1c(CNC(=O)C2(c3ccccc3Cl)CCOCC2)cccn1,411.15823,[M+H]+,20.0,val,Cc1nccn1-c1ncccc1CNC(=O)C1(c2ccccc2Cl)CCOCC1 +490068,Cc1nccn1-c1c(CNC(=O)C2(c3ccccc3Cl)CCOCC2)cccn1,411.15823,[M+H]+,45.0,val,Cc1nccn1-c1ncccc1CNC(=O)C1(c2ccccc2Cl)CCOCC1 +490069,Cc1nccn1-c1c(CNC(=O)C2(c3ccccc3Cl)CCOCC2)cccn1,411.15823,[M+H]+,60.0,val,Cc1nccn1-c1ncccc1CNC(=O)C1(c2ccccc2Cl)CCOCC1 +490070,Cc1nccn1-c1c(CNC(=O)C2(c3ccccc3Cl)CCOCC2)cccn1,411.15823,[M+H]+,20.0,val,Cc1nccn1-c1ncccc1CNC(=O)C1(c2ccccc2Cl)CCOCC1 +490071,O=C(NC1CCN(c2nnc3ccc(Cl)cn23)CC1)c1ccc(N2CCCC2=O)cc1,439.16438,[M+H]+,20.0,val,O=C(NC1CCN(c2nnc3ccc(Cl)cn23)CC1)c1ccc(N2CCCC2=O)cc1 +490072,O=C(NC1CCN(c2nnc3ccc(Cl)cn23)CC1)c1ccc(N2CCCC2=O)cc1,439.16438,[M+H]+,20.0,val,O=C(NC1CCN(c2nnc3ccc(Cl)cn23)CC1)c1ccc(N2CCCC2=O)cc1 +490073,O=C(NC1CCN(c2nnc3ccc(Cl)cn23)CC1)c1ccc(N2CCCC2=O)cc1,439.16438,[M+H]+,60.0,val,O=C(NC1CCN(c2nnc3ccc(Cl)cn23)CC1)c1ccc(N2CCCC2=O)cc1 +490074,O=C(NC1CCN(c2nnc3ccc(Cl)cn23)CC1)c1ccc(N2CCCC2=O)cc1,439.16438,[M+H]+,30.0,val,O=C(NC1CCN(c2nnc3ccc(Cl)cn23)CC1)c1ccc(N2CCCC2=O)cc1 +490075,O=C(NC1CCN(c2nnc3ccc(Cl)cn23)CC1)c1ccc(N2CCCC2=O)cc1,439.16438,[M+H]+,20.0,val,O=C(NC1CCN(c2nnc3ccc(Cl)cn23)CC1)c1ccc(N2CCCC2=O)cc1 +490076,COc1cc2c(cc1)[nH]cc2CCNC(=O)CC(Cn1cnnn1)c1ccc(Cl)cc1,437.14983,[M-H]-,20.0,val,COc1ccc2[nH]cc(CCNC(=O)CC(Cn3cnnn3)c3ccc(Cl)cc3)c2c1 +490077,COc1cc2c(cc1)[nH]cc2CCNC(=O)CC(Cn1cnnn1)c1ccc(Cl)cc1,437.14983,[M-H]-,20.0,val,COc1ccc2[nH]cc(CCNC(=O)CC(Cn3cnnn3)c3ccc(Cl)cc3)c2c1 +490078,COc1cc2c(cc1)[nH]cc2CCNC(=O)CC(Cn1cnnn1)c1ccc(Cl)cc1,437.14983,[M-H]-,60.0,val,COc1ccc2[nH]cc(CCNC(=O)CC(Cn3cnnn3)c3ccc(Cl)cc3)c2c1 +490079,COc1cc2c(cc1)[nH]cc2CCNC(=O)CC(Cn1cnnn1)c1ccc(Cl)cc1,437.14983,[M-H]-,15.0,val,COc1ccc2[nH]cc(CCNC(=O)CC(Cn3cnnn3)c3ccc(Cl)cc3)c2c1 +490080,COc1cc2c(cc1)[nH]cc2CCNC(=O)CC(Cn1cnnn1)c1ccc(Cl)cc1,437.14983,[M-H]-,20.0,val,COc1ccc2[nH]cc(CCNC(=O)CC(Cn3cnnn3)c3ccc(Cl)cc3)c2c1 +490081,COc1cc2c(cc1)[nH]cc2CCNC(=O)CC(Cn1cnnn1)c1ccc(Cl)cc1,473.1265,[M+Cl]-,20.0,val,COc1ccc2[nH]cc(CCNC(=O)CC(Cn3cnnn3)c3ccc(Cl)cc3)c2c1 +490082,COc1cc2c(cc1)[nH]cc2CCNC(=O)CC(Cn1cnnn1)c1ccc(Cl)cc1,483.1553,[M+FA]-,20.0,val,COc1ccc2[nH]cc(CCNC(=O)CC(Cn3cnnn3)c3ccc(Cl)cc3)c2c1 +490083,COc1cc2c(cc1)[nH]cc2CCNC(=O)CC(Cn1cnnn1)c1ccc(Cl)cc1,483.1553,[M+FA]-,20.0,val,COc1ccc2[nH]cc(CCNC(=O)CC(Cn3cnnn3)c3ccc(Cl)cc3)c2c1 +490084,COc1cc2c(cc1)[nH]cc2CCNC(=O)CC(Cn1cnnn1)c1ccc(Cl)cc1,483.1553,[M+FA]-,60.0,val,COc1ccc2[nH]cc(CCNC(=O)CC(Cn3cnnn3)c3ccc(Cl)cc3)c2c1 +490085,COc1cc2c(cc1)[nH]cc2CCNC(=O)CC(Cn1cnnn1)c1ccc(Cl)cc1,483.1553,[M+FA]-,15.0,val,COc1ccc2[nH]cc(CCNC(=O)CC(Cn3cnnn3)c3ccc(Cl)cc3)c2c1 +490086,COc1cc2c(cc1)[nH]cc2CCNC(=O)CC(Cn1cnnn1)c1ccc(Cl)cc1,483.1553,[M+FA]-,20.0,val,COc1ccc2[nH]cc(CCNC(=O)CC(Cn3cnnn3)c3ccc(Cl)cc3)c2c1 +490087,COc1cc2c(cc1)[nH]cc2CCNC(=O)CC(Cn1cnnn1)c1ccc(Cl)cc1,439.16438,[M+H]+,20.0,val,COc1ccc2[nH]cc(CCNC(=O)CC(Cn3cnnn3)c3ccc(Cl)cc3)c2c1 +490088,COc1cc2c(cc1)[nH]cc2CCNC(=O)CC(Cn1cnnn1)c1ccc(Cl)cc1,439.16438,[M+H]+,20.0,val,COc1ccc2[nH]cc(CCNC(=O)CC(Cn3cnnn3)c3ccc(Cl)cc3)c2c1 +490089,COc1cc2c(cc1)[nH]cc2CCNC(=O)CC(Cn1cnnn1)c1ccc(Cl)cc1,439.16438,[M+H]+,60.0,val,COc1ccc2[nH]cc(CCNC(=O)CC(Cn3cnnn3)c3ccc(Cl)cc3)c2c1 +490090,COc1cc2c(cc1)[nH]cc2CCNC(=O)CC(Cn1cnnn1)c1ccc(Cl)cc1,439.16438,[M+H]+,15.0,val,COc1ccc2[nH]cc(CCNC(=O)CC(Cn3cnnn3)c3ccc(Cl)cc3)c2c1 +490091,COc1cc2c(cc1)[nH]cc2CCNC(=O)CC(Cn1cnnn1)c1ccc(Cl)cc1,439.16438,[M+H]+,20.0,val,COc1ccc2[nH]cc(CCNC(=O)CC(Cn3cnnn3)c3ccc(Cl)cc3)c2c1 +490092,Cc1cc(-c2nnc(C3CCC3)o2)c(C)n1CC(=O)NCc1ccccc1C(F)(F)F,431.17003,[M-H]-,20.0,val,Cc1cc(-c2nnc(C3CCC3)o2)c(C)n1CC(=O)NCc1ccccc1C(F)(F)F +490093,Cc1cc(-c2nnc(C3CCC3)o2)c(C)n1CC(=O)NCc1ccccc1C(F)(F)F,431.17003,[M-H]-,20.0,val,Cc1cc(-c2nnc(C3CCC3)o2)c(C)n1CC(=O)NCc1ccccc1C(F)(F)F +490094,Cc1cc(-c2nnc(C3CCC3)o2)c(C)n1CC(=O)NCc1ccccc1C(F)(F)F,431.17003,[M-H]-,45.0,val,Cc1cc(-c2nnc(C3CCC3)o2)c(C)n1CC(=O)NCc1ccccc1C(F)(F)F +490095,Cc1cc(-c2nnc(C3CCC3)o2)c(C)n1CC(=O)NCc1ccccc1C(F)(F)F,431.17003,[M-H]-,60.0,val,Cc1cc(-c2nnc(C3CCC3)o2)c(C)n1CC(=O)NCc1ccccc1C(F)(F)F +490096,Cc1cc(-c2nnc(C3CCC3)o2)c(C)n1CC(=O)NCc1ccccc1C(F)(F)F,431.17003,[M-H]-,20.0,val,Cc1cc(-c2nnc(C3CCC3)o2)c(C)n1CC(=O)NCc1ccccc1C(F)(F)F +490097,Cc1cc(-c2nnc(C3CCC3)o2)c(C)n1CC(=O)NCc1ccccc1C(F)(F)F,467.14671,[M+Cl]-,20.0,val,Cc1cc(-c2nnc(C3CCC3)o2)c(C)n1CC(=O)NCc1ccccc1C(F)(F)F +490098,Cc1cc(-c2nnc(C3CCC3)o2)c(C)n1CC(=O)NCc1ccccc1C(F)(F)F,467.14671,[M+Cl]-,15.0,val,Cc1cc(-c2nnc(C3CCC3)o2)c(C)n1CC(=O)NCc1ccccc1C(F)(F)F +490099,Cc1cc(-c2nnc(C3CCC3)o2)c(C)n1CC(=O)NCc1ccccc1C(F)(F)F,477.17551,[M+FA]-,20.0,val,Cc1cc(-c2nnc(C3CCC3)o2)c(C)n1CC(=O)NCc1ccccc1C(F)(F)F +490100,Cc1cc(-c2nnc(C3CCC3)o2)c(C)n1CC(=O)NCc1ccccc1C(F)(F)F,477.17551,[M+FA]-,20.0,val,Cc1cc(-c2nnc(C3CCC3)o2)c(C)n1CC(=O)NCc1ccccc1C(F)(F)F +490101,Cc1cc(-c2nnc(C3CCC3)o2)c(C)n1CC(=O)NCc1ccccc1C(F)(F)F,477.17551,[M+FA]-,60.0,val,Cc1cc(-c2nnc(C3CCC3)o2)c(C)n1CC(=O)NCc1ccccc1C(F)(F)F +490102,Cc1cc(-c2nnc(C3CCC3)o2)c(C)n1CC(=O)NCc1ccccc1C(F)(F)F,477.17551,[M+FA]-,15.0,val,Cc1cc(-c2nnc(C3CCC3)o2)c(C)n1CC(=O)NCc1ccccc1C(F)(F)F +490103,Cc1cc(-c2nnc(C3CCC3)o2)c(C)n1CC(=O)NCc1ccccc1C(F)(F)F,477.17551,[M+FA]-,20.0,val,Cc1cc(-c2nnc(C3CCC3)o2)c(C)n1CC(=O)NCc1ccccc1C(F)(F)F +490104,Cc1cc(-c2nnc(C3CCC3)o2)c(C)n1CC(=O)NCc1ccccc1C(F)(F)F,477.17551,[M+FA]-,60.0,val,Cc1cc(-c2nnc(C3CCC3)o2)c(C)n1CC(=O)NCc1ccccc1C(F)(F)F +490105,Cc1cc(-c2nnc(C3CCC3)o2)c(C)n1CC(=O)NCc1ccccc1C(F)(F)F,477.17551,[M+FA]-,15.0,val,Cc1cc(-c2nnc(C3CCC3)o2)c(C)n1CC(=O)NCc1ccccc1C(F)(F)F +490106,Cc1cc(-c2nnc(C3CCC3)o2)c(C)n1CC(=O)NCc1ccccc1C(F)(F)F,477.17551,[M+FA]-,20.0,val,Cc1cc(-c2nnc(C3CCC3)o2)c(C)n1CC(=O)NCc1ccccc1C(F)(F)F +490107,Cc1cc(-c2nnc(C3CCC3)o2)c(C)n1CC(=O)NCc1ccccc1C(F)(F)F,433.18459,[M+H]+,20.0,val,Cc1cc(-c2nnc(C3CCC3)o2)c(C)n1CC(=O)NCc1ccccc1C(F)(F)F +490108,Cc1cc(-c2nnc(C3CCC3)o2)c(C)n1CC(=O)NCc1ccccc1C(F)(F)F,433.18459,[M+H]+,20.0,val,Cc1cc(-c2nnc(C3CCC3)o2)c(C)n1CC(=O)NCc1ccccc1C(F)(F)F +490109,Cc1cc(-c2nnc(C3CCC3)o2)c(C)n1CC(=O)NCc1ccccc1C(F)(F)F,433.18459,[M+H]+,45.0,val,Cc1cc(-c2nnc(C3CCC3)o2)c(C)n1CC(=O)NCc1ccccc1C(F)(F)F +490110,Cc1cc(-c2nnc(C3CCC3)o2)c(C)n1CC(=O)NCc1ccccc1C(F)(F)F,433.18459,[M+H]+,60.0,val,Cc1cc(-c2nnc(C3CCC3)o2)c(C)n1CC(=O)NCc1ccccc1C(F)(F)F +490111,Cc1cc(-c2nnc(C3CCC3)o2)c(C)n1CC(=O)NCc1ccccc1C(F)(F)F,433.18459,[M+H]+,20.0,val,Cc1cc(-c2nnc(C3CCC3)o2)c(C)n1CC(=O)NCc1ccccc1C(F)(F)F +490112,CC(=O)NC[C@H]1CN(c2cc(F)c(-c3ccc(CNCc4n[nH]nc4)cc3)cc2)C(=O)O1,483.17977,[M+FA]-,20.0,val,CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(CNCc4cn[nH]n4)cc3)c(F)c2)C(=O)O1 +490113,CC(=O)NC[C@H]1CN(c2cc(F)c(-c3ccc(CNCc4n[nH]nc4)cc3)cc2)C(=O)O1,483.17977,[M+FA]-,20.0,val,CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(CNCc4cn[nH]n4)cc3)c(F)c2)C(=O)O1 +490114,CC(=O)NC[C@H]1CN(c2cc(F)c(-c3ccc(CNCc4n[nH]nc4)cc3)cc2)C(=O)O1,483.17977,[M+FA]-,60.0,val,CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(CNCc4cn[nH]n4)cc3)c(F)c2)C(=O)O1 +490115,CC(=O)NC[C@H]1CN(c2cc(F)c(-c3ccc(CNCc4n[nH]nc4)cc3)cc2)C(=O)O1,483.17977,[M+FA]-,15.0,val,CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(CNCc4cn[nH]n4)cc3)c(F)c2)C(=O)O1 +490116,CC(=O)NC[C@H]1CN(c2cc(F)c(-c3ccc(CNCc4n[nH]nc4)cc3)cc2)C(=O)O1,483.17977,[M+FA]-,20.0,val,CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(CNCc4cn[nH]n4)cc3)c(F)c2)C(=O)O1 +490117,CC(=O)NC[C@H]1CN(c2cc(F)c(-c3ccc(CNCc4n[nH]nc4)cc3)cc2)C(=O)O1,439.18884,[M+H]+,20.0,val,CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(CNCc4cn[nH]n4)cc3)c(F)c2)C(=O)O1 +490118,CC(=O)NC[C@H]1CN(c2cc(F)c(-c3ccc(CNCc4n[nH]nc4)cc3)cc2)C(=O)O1,439.18884,[M+H]+,20.0,val,CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(CNCc4cn[nH]n4)cc3)c(F)c2)C(=O)O1 +490119,CC(=O)NC[C@H]1CN(c2cc(F)c(-c3ccc(CNCc4n[nH]nc4)cc3)cc2)C(=O)O1,439.18884,[M+H]+,60.0,val,CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(CNCc4cn[nH]n4)cc3)c(F)c2)C(=O)O1 +490120,CC(=O)NC[C@H]1CN(c2cc(F)c(-c3ccc(CNCc4n[nH]nc4)cc3)cc2)C(=O)O1,439.18884,[M+H]+,15.0,val,CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(CNCc4cn[nH]n4)cc3)c(F)c2)C(=O)O1 +490121,CC(=O)NC[C@H]1CN(c2cc(F)c(-c3ccc(CNCc4n[nH]nc4)cc3)cc2)C(=O)O1,439.18884,[M+H]+,20.0,val,CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(CNCc4cn[nH]n4)cc3)c(F)c2)C(=O)O1 +490122,COc1ccc(-c2ncnc(N3CCN(C(=O)Cn4cnc(C)cc4=O)CC3)c2F)cc1,439.18884,[M+H]+,20.0,val,COc1ccc(-c2ncnc(N3CCN(C(=O)Cn4cnc(C)cc4=O)CC3)c2F)cc1 +490123,COc1ccc(-c2ncnc(N3CCN(C(=O)Cn4cnc(C)cc4=O)CC3)c2F)cc1,439.18884,[M+H]+,20.0,val,COc1ccc(-c2ncnc(N3CCN(C(=O)Cn4cnc(C)cc4=O)CC3)c2F)cc1 +490124,COc1ccc(-c2ncnc(N3CCN(C(=O)Cn4cnc(C)cc4=O)CC3)c2F)cc1,439.18884,[M+H]+,60.0,val,COc1ccc(-c2ncnc(N3CCN(C(=O)Cn4cnc(C)cc4=O)CC3)c2F)cc1 +490125,COc1ccc(-c2ncnc(N3CCN(C(=O)Cn4cnc(C)cc4=O)CC3)c2F)cc1,439.18884,[M+H]+,30.0,val,COc1ccc(-c2ncnc(N3CCN(C(=O)Cn4cnc(C)cc4=O)CC3)c2F)cc1 +490126,COc1ccc(-c2ncnc(N3CCN(C(=O)Cn4cnc(C)cc4=O)CC3)c2F)cc1,439.18884,[M+H]+,20.0,val,COc1ccc(-c2ncnc(N3CCN(C(=O)Cn4cnc(C)cc4=O)CC3)c2F)cc1 +490127,COc1ccc(-c2ncnc(N3CCN(C(=O)Cn4cnc(C)cc4=O)CC3)c2F)cc1,439.18884,[M+H]+,30.0,val,COc1ccc(-c2ncnc(N3CCN(C(=O)Cn4cnc(C)cc4=O)CC3)c2F)cc1 +490128,COc1ccc(-c2ncnc(N3CCN(C(=O)Cn4cnc(C)cc4=O)CC3)c2F)cc1,439.18884,[M+H]+,60.0,val,COc1ccc(-c2ncnc(N3CCN(C(=O)Cn4cnc(C)cc4=O)CC3)c2F)cc1 +490129,COc1ccc(-c2ncnc(N3CCN(C(=O)Cn4cnc(C)cc4=O)CC3)c2F)cc1,439.18884,[M+H]+,20.0,val,COc1ccc(-c2ncnc(N3CCN(C(=O)Cn4cnc(C)cc4=O)CC3)c2F)cc1 +490130,COc1cc(Nc2ncc(F)c(Nc3nc4c(cc3)OC(C)(C)C(=O)N4)n2)cc(OC)c1OC,469.16412,[M-H]-,20.0,val,COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)NC(=O)C(C)(C)O4)n2)cc(OC)c1OC +490131,COc1cc(Nc2ncc(F)c(Nc3nc4c(cc3)OC(C)(C)C(=O)N4)n2)cc(OC)c1OC,469.16412,[M-H]-,20.0,val,COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)NC(=O)C(C)(C)O4)n2)cc(OC)c1OC +490132,COc1cc(Nc2ncc(F)c(Nc3nc4c(cc3)OC(C)(C)C(=O)N4)n2)cc(OC)c1OC,469.16412,[M-H]-,60.0,val,COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)NC(=O)C(C)(C)O4)n2)cc(OC)c1OC +490133,COc1cc(Nc2ncc(F)c(Nc3nc4c(cc3)OC(C)(C)C(=O)N4)n2)cc(OC)c1OC,469.16412,[M-H]-,20.0,val,COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)NC(=O)C(C)(C)O4)n2)cc(OC)c1OC +490134,COc1cc(Nc2ncc(F)c(Nc3nc4c(cc3)OC(C)(C)C(=O)N4)n2)cc(OC)c1OC,469.16412,[M-H]-,45.0,val,COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)NC(=O)C(C)(C)O4)n2)cc(OC)c1OC +490135,COc1cc(Nc2ncc(F)c(Nc3nc4c(cc3)OC(C)(C)C(=O)N4)n2)cc(OC)c1OC,471.17867,[M+H]+,20.0,val,COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)NC(=O)C(C)(C)O4)n2)cc(OC)c1OC +490136,COc1cc(Nc2ncc(F)c(Nc3nc4c(cc3)OC(C)(C)C(=O)N4)n2)cc(OC)c1OC,471.17867,[M+H]+,20.0,val,COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)NC(=O)C(C)(C)O4)n2)cc(OC)c1OC +490137,COc1cc(Nc2ncc(F)c(Nc3nc4c(cc3)OC(C)(C)C(=O)N4)n2)cc(OC)c1OC,471.17867,[M+H]+,60.0,val,COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)NC(=O)C(C)(C)O4)n2)cc(OC)c1OC +490138,COc1cc(Nc2ncc(F)c(Nc3nc4c(cc3)OC(C)(C)C(=O)N4)n2)cc(OC)c1OC,471.17867,[M+H]+,20.0,val,COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)NC(=O)C(C)(C)O4)n2)cc(OC)c1OC +490139,COc1cc(Nc2ncc(F)c(Nc3nc4c(cc3)OC(C)(C)C(=O)N4)n2)cc(OC)c1OC,471.17867,[M+H]+,45.0,val,COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)NC(=O)C(C)(C)O4)n2)cc(OC)c1OC +490140,COc1cc(Nc2ncc(F)c(Nc3nc4c(cc3)OC(C)(C)C(=O)N4)n2)cc(OC)c1OC,471.17867,[M+H]+,60.0,val,COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)NC(=O)C(C)(C)O4)n2)cc(OC)c1OC +490141,COc1cc(Nc2ncc(F)c(Nc3nc4c(cc3)OC(C)(C)C(=O)N4)n2)cc(OC)c1OC,471.17867,[M+H]+,20.0,val,COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)NC(=O)C(C)(C)O4)n2)cc(OC)c1OC +490142,COc1cc(Nc2ncc(F)c(Nc3nc4c(cc3)OC(C)(C)C(=O)N4)n2)cc(OC)c1OC,471.17867,[M+H]+,45.0,val,COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)NC(=O)C(C)(C)O4)n2)cc(OC)c1OC +490143,COC(=O)[C@H](Cc1ccccc1)NC(=O)CC[C@H]1NC(=O)c2ccccc2NC1=O,408.1565,[M-H]-,20.0,val,COC(=O)[C@H](Cc1ccccc1)NC(=O)CC[C@H]1NC(=O)c2ccccc2NC1=O +490144,COC(=O)[C@H](Cc1ccccc1)NC(=O)CC[C@H]1NC(=O)c2ccccc2NC1=O,408.1565,[M-H]-,20.0,val,COC(=O)[C@H](Cc1ccccc1)NC(=O)CC[C@H]1NC(=O)c2ccccc2NC1=O +490145,COC(=O)[C@H](Cc1ccccc1)NC(=O)CC[C@H]1NC(=O)c2ccccc2NC1=O,408.1565,[M-H]-,60.0,val,COC(=O)[C@H](Cc1ccccc1)NC(=O)CC[C@H]1NC(=O)c2ccccc2NC1=O +490146,COC(=O)[C@H](Cc1ccccc1)NC(=O)CC[C@H]1NC(=O)c2ccccc2NC1=O,408.1565,[M-H]-,30.0,val,COC(=O)[C@H](Cc1ccccc1)NC(=O)CC[C@H]1NC(=O)c2ccccc2NC1=O +490147,COC(=O)[C@H](Cc1ccccc1)NC(=O)CC[C@H]1NC(=O)c2ccccc2NC1=O,408.1565,[M-H]-,20.0,val,COC(=O)[C@H](Cc1ccccc1)NC(=O)CC[C@H]1NC(=O)c2ccccc2NC1=O +490148,COC(=O)[C@H](Cc1ccccc1)NC(=O)CC[C@H]1NC(=O)c2ccccc2NC1=O,392.16049,[M+H-H2O]+,20.0,val,COC(=O)[C@H](Cc1ccccc1)NC(=O)CC[C@H]1NC(=O)c2ccccc2NC1=O +490149,COC(=O)[C@H](Cc1ccccc1)NC(=O)CC[C@H]1NC(=O)c2ccccc2NC1=O,392.16049,[M+H-H2O]+,20.0,val,COC(=O)[C@H](Cc1ccccc1)NC(=O)CC[C@H]1NC(=O)c2ccccc2NC1=O +490150,COC(=O)[C@H](Cc1ccccc1)NC(=O)CC[C@H]1NC(=O)c2ccccc2NC1=O,392.16049,[M+H-H2O]+,60.0,val,COC(=O)[C@H](Cc1ccccc1)NC(=O)CC[C@H]1NC(=O)c2ccccc2NC1=O +490151,COC(=O)[C@H](Cc1ccccc1)NC(=O)CC[C@H]1NC(=O)c2ccccc2NC1=O,392.16049,[M+H-H2O]+,15.0,val,COC(=O)[C@H](Cc1ccccc1)NC(=O)CC[C@H]1NC(=O)c2ccccc2NC1=O +490152,COC(=O)[C@H](Cc1ccccc1)NC(=O)CC[C@H]1NC(=O)c2ccccc2NC1=O,392.16049,[M+H-H2O]+,20.0,val,COC(=O)[C@H](Cc1ccccc1)NC(=O)CC[C@H]1NC(=O)c2ccccc2NC1=O +490153,COC(=O)[C@H](Cc1ccccc1)NC(=O)CC[C@H]1NC(=O)c2ccccc2NC1=O,410.17105,[M+H]+,20.0,val,COC(=O)[C@H](Cc1ccccc1)NC(=O)CC[C@H]1NC(=O)c2ccccc2NC1=O +490154,COC(=O)[C@H](Cc1ccccc1)NC(=O)CC[C@H]1NC(=O)c2ccccc2NC1=O,410.17105,[M+H]+,20.0,val,COC(=O)[C@H](Cc1ccccc1)NC(=O)CC[C@H]1NC(=O)c2ccccc2NC1=O +490155,COC(=O)[C@H](Cc1ccccc1)NC(=O)CC[C@H]1NC(=O)c2ccccc2NC1=O,410.17105,[M+H]+,60.0,val,COC(=O)[C@H](Cc1ccccc1)NC(=O)CC[C@H]1NC(=O)c2ccccc2NC1=O +490156,COC(=O)[C@H](Cc1ccccc1)NC(=O)CC[C@H]1NC(=O)c2ccccc2NC1=O,410.17105,[M+H]+,15.0,val,COC(=O)[C@H](Cc1ccccc1)NC(=O)CC[C@H]1NC(=O)c2ccccc2NC1=O +490157,COC(=O)[C@H](Cc1ccccc1)NC(=O)CC[C@H]1NC(=O)c2ccccc2NC1=O,410.17105,[M+H]+,20.0,val,COC(=O)[C@H](Cc1ccccc1)NC(=O)CC[C@H]1NC(=O)c2ccccc2NC1=O +490158,COc1ccc(-c2noc(C3CCCN3C(=O)c3c(OC)cccc3OC)n2)cc1,410.17105,[M+H]+,20.0,val,COc1ccc(-c2noc(C3CCCN3C(=O)c3c(OC)cccc3OC)n2)cc1 +490159,COc1ccc(-c2noc(C3CCCN3C(=O)c3c(OC)cccc3OC)n2)cc1,410.17105,[M+H]+,20.0,val,COc1ccc(-c2noc(C3CCCN3C(=O)c3c(OC)cccc3OC)n2)cc1 +490160,COc1ccc(-c2noc(C3CCCN3C(=O)c3c(OC)cccc3OC)n2)cc1,410.17105,[M+H]+,60.0,val,COc1ccc(-c2noc(C3CCCN3C(=O)c3c(OC)cccc3OC)n2)cc1 +490161,COc1ccc(-c2noc(C3CCCN3C(=O)c3c(OC)cccc3OC)n2)cc1,410.17105,[M+H]+,15.0,val,COc1ccc(-c2noc(C3CCCN3C(=O)c3c(OC)cccc3OC)n2)cc1 +490162,COc1ccc(-c2noc(C3CCCN3C(=O)c3c(OC)cccc3OC)n2)cc1,410.17105,[M+H]+,20.0,val,COc1ccc(-c2noc(C3CCCN3C(=O)c3c(OC)cccc3OC)n2)cc1 +490163,COc1ccc(-c2noc(C3CCCN3C(=O)c3c(OC)cccc3OC)n2)cc1,410.17105,[M+H]+,20.0,val,COc1ccc(-c2noc(C3CCCN3C(=O)c3c(OC)cccc3OC)n2)cc1 +490164,COc1ccc(-c2noc(C3CCCN3C(=O)c3c(OC)cccc3OC)n2)cc1,410.17105,[M+H]+,60.0,val,COc1ccc(-c2noc(C3CCCN3C(=O)c3c(OC)cccc3OC)n2)cc1 +490165,COc1ccc(-c2noc(C3CCCN3C(=O)c3c(OC)cccc3OC)n2)cc1,410.17105,[M+H]+,15.0,val,COc1ccc(-c2noc(C3CCCN3C(=O)c3c(OC)cccc3OC)n2)cc1 +490166,COC(=O)c1ccc2c(=O)n(Cc3ccc(OC)cc3)c(N3CCOCC3)nc2c1,410.17105,[M+H]+,20.0,val,COC(=O)c1ccc2c(=O)n(Cc3ccc(OC)cc3)c(N3CCOCC3)nc2c1 +490167,COC(=O)c1ccc2c(=O)n(Cc3ccc(OC)cc3)c(N3CCOCC3)nc2c1,410.17105,[M+H]+,20.0,val,COC(=O)c1ccc2c(=O)n(Cc3ccc(OC)cc3)c(N3CCOCC3)nc2c1 +490168,COC(=O)c1ccc2c(=O)n(Cc3ccc(OC)cc3)c(N3CCOCC3)nc2c1,410.17105,[M+H]+,60.0,val,COC(=O)c1ccc2c(=O)n(Cc3ccc(OC)cc3)c(N3CCOCC3)nc2c1 +490169,COC(=O)c1ccc2c(=O)n(Cc3ccc(OC)cc3)c(N3CCOCC3)nc2c1,410.17105,[M+H]+,15.0,val,COC(=O)c1ccc2c(=O)n(Cc3ccc(OC)cc3)c(N3CCOCC3)nc2c1 +490170,COC(=O)c1ccc2c(=O)n(Cc3ccc(OC)cc3)c(N3CCOCC3)nc2c1,410.17105,[M+H]+,20.0,val,COC(=O)c1ccc2c(=O)n(Cc3ccc(OC)cc3)c(N3CCOCC3)nc2c1 +490171,COc1ccccc1C1(C(=O)NC(C)Cc2csc3ccccc23)CC1,366.15223,[M+H]+,20.0,val,COc1ccccc1C1(C(=O)NC(C)Cc2csc3ccccc23)CC1 +490172,COc1ccccc1C1(C(=O)NC(C)Cc2csc3ccccc23)CC1,366.15223,[M+H]+,20.0,val,COc1ccccc1C1(C(=O)NC(C)Cc2csc3ccccc23)CC1 +490173,COc1ccccc1C1(C(=O)NC(C)Cc2csc3ccccc23)CC1,366.15223,[M+H]+,60.0,val,COc1ccccc1C1(C(=O)NC(C)Cc2csc3ccccc23)CC1 +490174,COc1ccccc1C1(C(=O)NC(C)Cc2csc3ccccc23)CC1,366.15223,[M+H]+,30.0,val,COc1ccccc1C1(C(=O)NC(C)Cc2csc3ccccc23)CC1 +490175,COc1ccccc1C1(C(=O)NC(C)Cc2csc3ccccc23)CC1,366.15223,[M+H]+,20.0,val,COc1ccccc1C1(C(=O)NC(C)Cc2csc3ccccc23)CC1 +490176,COc1ccccc1C1(C(=O)NC(C)Cc2csc3ccccc23)CC1,366.15223,[M+H]+,30.0,val,COc1ccccc1C1(C(=O)NC(C)Cc2csc3ccccc23)CC1 +490177,COc1ccccc1C1(C(=O)NC(C)Cc2csc3ccccc23)CC1,366.15223,[M+H]+,60.0,val,COc1ccccc1C1(C(=O)NC(C)Cc2csc3ccccc23)CC1 +490178,COc1ccccc1C1(C(=O)NC(C)Cc2csc3ccccc23)CC1,366.15223,[M+H]+,20.0,val,COc1ccccc1C1(C(=O)NC(C)Cc2csc3ccccc23)CC1 +490179,CCC(C(=O)NCC(O)c1ccc(-c2ccco2)cc1)c1ccccc1,348.16052,[M-H]-,20.0,val,CCC(C(=O)NCC(O)c1ccc(-c2ccco2)cc1)c1ccccc1 +490180,CCC(C(=O)NCC(O)c1ccc(-c2ccco2)cc1)c1ccccc1,348.16052,[M-H]-,20.0,val,CCC(C(=O)NCC(O)c1ccc(-c2ccco2)cc1)c1ccccc1 +490181,CCC(C(=O)NCC(O)c1ccc(-c2ccco2)cc1)c1ccccc1,348.16052,[M-H]-,60.0,val,CCC(C(=O)NCC(O)c1ccc(-c2ccco2)cc1)c1ccccc1 +490182,CCC(C(=O)NCC(O)c1ccc(-c2ccco2)cc1)c1ccccc1,348.16052,[M-H]-,30.0,val,CCC(C(=O)NCC(O)c1ccc(-c2ccco2)cc1)c1ccccc1 +490183,CCC(C(=O)NCC(O)c1ccc(-c2ccco2)cc1)c1ccccc1,348.16052,[M-H]-,20.0,val,CCC(C(=O)NCC(O)c1ccc(-c2ccco2)cc1)c1ccccc1 +490184,CCC(C(=O)NCC(O)c1ccc(-c2ccco2)cc1)c1ccccc1,394.166,[M+FA]-,20.0,val,CCC(C(=O)NCC(O)c1ccc(-c2ccco2)cc1)c1ccccc1 +490185,CCC(C(=O)NCC(O)c1ccc(-c2ccco2)cc1)c1ccccc1,394.166,[M+FA]-,20.0,val,CCC(C(=O)NCC(O)c1ccc(-c2ccco2)cc1)c1ccccc1 +490186,CCC(C(=O)NCC(O)c1ccc(-c2ccco2)cc1)c1ccccc1,394.166,[M+FA]-,60.0,val,CCC(C(=O)NCC(O)c1ccc(-c2ccco2)cc1)c1ccccc1 +490187,CCC(C(=O)NCC(O)c1ccc(-c2ccco2)cc1)c1ccccc1,394.166,[M+FA]-,15.0,val,CCC(C(=O)NCC(O)c1ccc(-c2ccco2)cc1)c1ccccc1 +490188,CCC(C(=O)NCC(O)c1ccc(-c2ccco2)cc1)c1ccccc1,394.166,[M+FA]-,20.0,val,CCC(C(=O)NCC(O)c1ccc(-c2ccco2)cc1)c1ccccc1 +490189,CCC(C(=O)NCC(O)c1ccc(-c2ccco2)cc1)c1ccccc1,394.166,[M+FA]-,15.0,val,CCC(C(=O)NCC(O)c1ccc(-c2ccco2)cc1)c1ccccc1 +490190,CCC(C(=O)NCC(O)c1ccc(-c2ccco2)cc1)c1ccccc1,394.166,[M+FA]-,20.0,val,CCC(C(=O)NCC(O)c1ccc(-c2ccco2)cc1)c1ccccc1 +490191,CCC(C(=O)NCC(O)c1ccc(-c2ccco2)cc1)c1ccccc1,394.166,[M+FA]-,60.0,val,CCC(C(=O)NCC(O)c1ccc(-c2ccco2)cc1)c1ccccc1 +490192,Cc1ccc(C)c(NC(=O)COc2ccc3oc4c(c3c2)CCCC4)c1,350.17507,[M+H]+,20.0,val,Cc1ccc(C)c(NC(=O)COc2ccc3oc4c(c3c2)CCCC4)c1 +490193,Cc1ccc(C)c(NC(=O)COc2ccc3oc4c(c3c2)CCCC4)c1,350.17507,[M+H]+,20.0,val,Cc1ccc(C)c(NC(=O)COc2ccc3oc4c(c3c2)CCCC4)c1 +490194,Cc1ccc(C)c(NC(=O)COc2ccc3oc4c(c3c2)CCCC4)c1,350.17507,[M+H]+,60.0,val,Cc1ccc(C)c(NC(=O)COc2ccc3oc4c(c3c2)CCCC4)c1 +490195,Cc1ccc(C)c(NC(=O)COc2ccc3oc4c(c3c2)CCCC4)c1,350.17507,[M+H]+,30.0,val,Cc1ccc(C)c(NC(=O)COc2ccc3oc4c(c3c2)CCCC4)c1 +490196,Cc1ccc(C)c(NC(=O)COc2ccc3oc4c(c3c2)CCCC4)c1,350.17507,[M+H]+,20.0,val,Cc1ccc(C)c(NC(=O)COc2ccc3oc4c(c3c2)CCCC4)c1 +490197,Cc1ccc(C)c(NC(=O)COc2ccc3oc4c(c3c2)CCCC4)c1,350.17507,[M+H]+,30.0,val,Cc1ccc(C)c(NC(=O)COc2ccc3oc4c(c3c2)CCCC4)c1 +490198,Cc1ccc(C)c(NC(=O)COc2ccc3oc4c(c3c2)CCCC4)c1,350.17507,[M+H]+,60.0,val,Cc1ccc(C)c(NC(=O)COc2ccc3oc4c(c3c2)CCCC4)c1 +490199,Cc1ccc(C)c(NC(=O)COc2ccc3oc4c(c3c2)CCCC4)c1,350.17507,[M+H]+,20.0,val,Cc1ccc(C)c(NC(=O)COc2ccc3oc4c(c3c2)CCCC4)c1 +490200,CC12CCC(C(=O)N(c3ccccc3)c3ccccc3)(OC1=O)C2(C)C,350.17507,[M+H]+,20.0,val,CC12CCC(C(=O)N(c3ccccc3)c3ccccc3)(OC1=O)C2(C)C +490201,CC12CCC(C(=O)N(c3ccccc3)c3ccccc3)(OC1=O)C2(C)C,350.17507,[M+H]+,20.0,val,CC12CCC(C(=O)N(c3ccccc3)c3ccccc3)(OC1=O)C2(C)C +490202,CC12CCC(C(=O)N(c3ccccc3)c3ccccc3)(OC1=O)C2(C)C,350.17507,[M+H]+,60.0,val,CC12CCC(C(=O)N(c3ccccc3)c3ccccc3)(OC1=O)C2(C)C +490203,CC12CCC(C(=O)N(c3ccccc3)c3ccccc3)(OC1=O)C2(C)C,350.17507,[M+H]+,30.0,val,CC12CCC(C(=O)N(c3ccccc3)c3ccccc3)(OC1=O)C2(C)C +490204,CC12CCC(C(=O)N(c3ccccc3)c3ccccc3)(OC1=O)C2(C)C,350.17507,[M+H]+,20.0,val,CC12CCC(C(=O)N(c3ccccc3)c3ccccc3)(OC1=O)C2(C)C +490205,CCC(C(=O)NCC(O)c1ccc(-c2ccco2)cc1)c1ccccc1,332.16451,[M+H-H2O]+,20.0,val,CCC(C(=O)NCC(O)c1ccc(-c2ccco2)cc1)c1ccccc1 +490206,CCC(C(=O)NCC(O)c1ccc(-c2ccco2)cc1)c1ccccc1,332.16451,[M+H-H2O]+,20.0,val,CCC(C(=O)NCC(O)c1ccc(-c2ccco2)cc1)c1ccccc1 +490207,CCC(C(=O)NCC(O)c1ccc(-c2ccco2)cc1)c1ccccc1,332.16451,[M+H-H2O]+,15.0,val,CCC(C(=O)NCC(O)c1ccc(-c2ccco2)cc1)c1ccccc1 +490208,CCC(C(=O)NCC(O)c1ccc(-c2ccco2)cc1)c1ccccc1,332.16451,[M+H-H2O]+,60.0,val,CCC(C(=O)NCC(O)c1ccc(-c2ccco2)cc1)c1ccccc1 +490209,CCC(C(=O)NCC(O)c1ccc(-c2ccco2)cc1)c1ccccc1,332.16451,[M+H-H2O]+,30.0,val,CCC(C(=O)NCC(O)c1ccc(-c2ccco2)cc1)c1ccccc1 +490210,CCC(C(=O)NCC(O)c1ccc(-c2ccco2)cc1)c1ccccc1,332.16451,[M+H-H2O]+,20.0,val,CCC(C(=O)NCC(O)c1ccc(-c2ccco2)cc1)c1ccccc1 +490211,CCC(C(=O)NCC(O)c1ccc(-c2ccco2)cc1)c1ccccc1,332.16451,[M+H-H2O]+,20.0,val,CCC(C(=O)NCC(O)c1ccc(-c2ccco2)cc1)c1ccccc1 +490212,CCC(C(=O)NCC(O)c1ccc(-c2ccco2)cc1)c1ccccc1,332.16451,[M+H-H2O]+,60.0,val,CCC(C(=O)NCC(O)c1ccc(-c2ccco2)cc1)c1ccccc1 +490213,CCC(C(=O)NCC(O)c1ccc(-c2ccco2)cc1)c1ccccc1,350.17507,[M+H]+,30.0,val,CCC(C(=O)NCC(O)c1ccc(-c2ccco2)cc1)c1ccccc1 +490214,CCC(C(=O)NCC(O)c1ccc(-c2ccco2)cc1)c1ccccc1,350.17507,[M+H]+,30.0,val,CCC(C(=O)NCC(O)c1ccc(-c2ccco2)cc1)c1ccccc1 +490215,CCC(C(=O)NCC(O)c1ccc(-c2ccco2)cc1)c1ccccc1,350.17507,[M+H]+,20.0,val,CCC(C(=O)NCC(O)c1ccc(-c2ccco2)cc1)c1ccccc1 +490216,CCC(C(=O)NCC(O)c1ccc(-c2ccco2)cc1)c1ccccc1,350.17507,[M+H]+,60.0,val,CCC(C(=O)NCC(O)c1ccc(-c2ccco2)cc1)c1ccccc1 +490217,CCC(C(=O)NCC(O)c1ccc(-c2ccco2)cc1)c1ccccc1,350.17507,[M+H]+,30.0,val,CCC(C(=O)NCC(O)c1ccc(-c2ccco2)cc1)c1ccccc1 +490218,CN(C)CCOC(=O)c1ccc(COc2cccc3ccccc23)cc1,350.17507,[M+H]+,20.0,val,CN(C)CCOC(=O)c1ccc(COc2cccc3ccccc23)cc1 +490219,CN(C)CCOC(=O)c1ccc(COc2cccc3ccccc23)cc1,350.17507,[M+H]+,20.0,val,CN(C)CCOC(=O)c1ccc(COc2cccc3ccccc23)cc1 +490220,CN(C)CCOC(=O)c1ccc(COc2cccc3ccccc23)cc1,350.17507,[M+H]+,60.0,val,CN(C)CCOC(=O)c1ccc(COc2cccc3ccccc23)cc1 +490221,CN(C)CCOC(=O)c1ccc(COc2cccc3ccccc23)cc1,350.17507,[M+H]+,30.0,val,CN(C)CCOC(=O)c1ccc(COc2cccc3ccccc23)cc1 +490222,CN(C)CCOC(=O)c1ccc(COc2cccc3ccccc23)cc1,350.17507,[M+H]+,20.0,val,CN(C)CCOC(=O)c1ccc(COc2cccc3ccccc23)cc1 +490223,CN(C)CCOC(=O)c1ccc(COc2cccc3ccccc23)cc1,350.17507,[M+H]+,60.0,val,CN(C)CCOC(=O)c1ccc(COc2cccc3ccccc23)cc1 +490224,CN(C)CCOC(=O)c1ccc(COc2cccc3ccccc23)cc1,350.17507,[M+H]+,30.0,val,CN(C)CCOC(=O)c1ccc(COc2cccc3ccccc23)cc1 +490225,CN(C)CCOC(=O)c1ccc(COc2cccc3ccccc23)cc1,350.17507,[M+H]+,20.0,val,CN(C)CCOC(=O)c1ccc(COc2cccc3ccccc23)cc1 +490226,O=C(Nc1cc(Cl)c(Cl)cc1)C1CCC(N2C(=O)C3C4CCC(C4)C3C2=O)CC1,433.10912,[M-H]-,20.0,val,O=C(Nc1ccc(Cl)c(Cl)c1)C1CCC(N2C(=O)C3C4CCC(C4)C3C2=O)CC1 +490227,O=C(Nc1cc(Cl)c(Cl)cc1)C1CCC(N2C(=O)C3C4CCC(C4)C3C2=O)CC1,433.10912,[M-H]-,20.0,val,O=C(Nc1ccc(Cl)c(Cl)c1)C1CCC(N2C(=O)C3C4CCC(C4)C3C2=O)CC1 +490228,O=C(Nc1cc(Cl)c(Cl)cc1)C1CCC(N2C(=O)C3C4CCC(C4)C3C2=O)CC1,433.10912,[M-H]-,60.0,val,O=C(Nc1ccc(Cl)c(Cl)c1)C1CCC(N2C(=O)C3C4CCC(C4)C3C2=O)CC1 +490229,O=C(Nc1cc(Cl)c(Cl)cc1)C1CCC(N2C(=O)C3C4CCC(C4)C3C2=O)CC1,433.10912,[M-H]-,20.0,val,O=C(Nc1ccc(Cl)c(Cl)c1)C1CCC(N2C(=O)C3C4CCC(C4)C3C2=O)CC1 +490230,O=C(Nc1cc(Cl)c(Cl)cc1)C1CCC(N2C(=O)C3C4CCC(C4)C3C2=O)CC1,433.10912,[M-H]-,60.0,val,O=C(Nc1ccc(Cl)c(Cl)c1)C1CCC(N2C(=O)C3C4CCC(C4)C3C2=O)CC1 +490231,O=C(Nc1cc(Cl)c(Cl)cc1)C1CCC(N2C(=O)C3C4CCC(C4)C3C2=O)CC1,479.1146,[M+FA]-,20.0,val,O=C(Nc1ccc(Cl)c(Cl)c1)C1CCC(N2C(=O)C3C4CCC(C4)C3C2=O)CC1 +490232,O=C(Nc1cc(Cl)c(Cl)cc1)C1CCC(N2C(=O)C3C4CCC(C4)C3C2=O)CC1,479.1146,[M+FA]-,20.0,val,O=C(Nc1ccc(Cl)c(Cl)c1)C1CCC(N2C(=O)C3C4CCC(C4)C3C2=O)CC1 +490233,O=C(Nc1cc(Cl)c(Cl)cc1)C1CCC(N2C(=O)C3C4CCC(C4)C3C2=O)CC1,479.1146,[M+FA]-,60.0,val,O=C(Nc1ccc(Cl)c(Cl)c1)C1CCC(N2C(=O)C3C4CCC(C4)C3C2=O)CC1 +490234,O=C(Nc1cc(Cl)c(Cl)cc1)C1CCC(N2C(=O)C3C4CCC(C4)C3C2=O)CC1,435.12367,[M+H]+,20.0,val,O=C(Nc1ccc(Cl)c(Cl)c1)C1CCC(N2C(=O)C3C4CCC(C4)C3C2=O)CC1 +490235,O=C(Nc1cc(Cl)c(Cl)cc1)C1CCC(N2C(=O)C3C4CCC(C4)C3C2=O)CC1,435.12367,[M+H]+,20.0,val,O=C(Nc1ccc(Cl)c(Cl)c1)C1CCC(N2C(=O)C3C4CCC(C4)C3C2=O)CC1 +490236,O=C(Nc1cc(Cl)c(Cl)cc1)C1CCC(N2C(=O)C3C4CCC(C4)C3C2=O)CC1,435.12367,[M+H]+,60.0,val,O=C(Nc1ccc(Cl)c(Cl)c1)C1CCC(N2C(=O)C3C4CCC(C4)C3C2=O)CC1 +490237,O=C(Nc1cc(Cl)c(Cl)cc1)C1CCC(N2C(=O)C3C4CCC(C4)C3C2=O)CC1,435.12367,[M+H]+,30.0,val,O=C(Nc1ccc(Cl)c(Cl)c1)C1CCC(N2C(=O)C3C4CCC(C4)C3C2=O)CC1 +490238,O=C(Nc1cc(Cl)c(Cl)cc1)C1CCC(N2C(=O)C3C4CCC(C4)C3C2=O)CC1,435.12367,[M+H]+,20.0,val,O=C(Nc1ccc(Cl)c(Cl)c1)C1CCC(N2C(=O)C3C4CCC(C4)C3C2=O)CC1 +490239,COc1c(OCCCN2CCOCC2)cc2c(Nc3cc(Cl)c(F)cc3)ncnc2c1,445.14482,[M-H]-,20.0,val,COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1 +490240,COc1c(OCCCN2CCOCC2)cc2c(Nc3cc(Cl)c(F)cc3)ncnc2c1,445.14482,[M-H]-,20.0,val,COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1 +490241,COc1c(OCCCN2CCOCC2)cc2c(Nc3cc(Cl)c(F)cc3)ncnc2c1,445.14482,[M-H]-,60.0,val,COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1 +490242,COc1c(OCCCN2CCOCC2)cc2c(Nc3cc(Cl)c(F)cc3)ncnc2c1,445.14482,[M-H]-,20.0,val,COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1 +490243,COc1c(OCCCN2CCOCC2)cc2c(Nc3cc(Cl)c(F)cc3)ncnc2c1,445.14482,[M-H]-,45.0,val,COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1 +490244,COc1c(OCCCN2CCOCC2)cc2c(Nc3cc(Cl)c(F)cc3)ncnc2c1,481.1215,[M+Cl]-,20.0,val,COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1 +490245,COc1c(OCCCN2CCOCC2)cc2c(Nc3cc(Cl)c(F)cc3)ncnc2c1,481.1215,[M+Cl]-,20.0,val,COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1 +490246,COc1c(OCCCN2CCOCC2)cc2c(Nc3cc(Cl)c(F)cc3)ncnc2c1,481.1215,[M+Cl]-,60.0,val,COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1 +490247,COc1c(OCCCN2CCOCC2)cc2c(Nc3cc(Cl)c(F)cc3)ncnc2c1,481.1215,[M+Cl]-,15.0,val,COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1 +490248,COc1c(OCCCN2CCOCC2)cc2c(Nc3cc(Cl)c(F)cc3)ncnc2c1,445.14482,[M-H]-,20.0,val,COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1 +490249,COc1c(OCCCN2CCOCC2)cc2c(Nc3cc(Cl)c(F)cc3)ncnc2c1,445.14482,[M-H]-,20.0,val,COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1 +490250,COc1c(OCCCN2CCOCC2)cc2c(Nc3cc(Cl)c(F)cc3)ncnc2c1,445.14482,[M-H]-,60.0,val,COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1 +490251,COc1c(OCCCN2CCOCC2)cc2c(Nc3cc(Cl)c(F)cc3)ncnc2c1,445.14482,[M-H]-,20.0,val,COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1 +490252,COc1c(OCCCN2CCOCC2)cc2c(Nc3cc(Cl)c(F)cc3)ncnc2c1,445.14482,[M-H]-,45.0,val,COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1 +490253,COc1c(OCCCN2CCOCC2)cc2c(Nc3cc(Cl)c(F)cc3)ncnc2c1,481.1215,[M+Cl]-,20.0,val,COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1 +490254,COc1c(OCCCN2CCOCC2)cc2c(Nc3cc(Cl)c(F)cc3)ncnc2c1,481.1215,[M+Cl]-,20.0,val,COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1 +490255,COc1c(OCCCN2CCOCC2)cc2c(Nc3cc(Cl)c(F)cc3)ncnc2c1,481.1215,[M+Cl]-,60.0,val,COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1 +490256,COc1c(OCCCN2CCOCC2)cc2c(Nc3cc(Cl)c(F)cc3)ncnc2c1,481.1215,[M+Cl]-,15.0,val,COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1 +490257,COc1c(OCCCN2CCOCC2)cc2c(Nc3cc(Cl)c(F)cc3)ncnc2c1,481.1215,[M+Cl]-,20.0,val,COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1 +490258,COc1c(OCCCN2CCOCC2)cc2c(Nc3cc(Cl)c(F)cc3)ncnc2c1,447.15937,[M+H]+,20.0,val,COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1 +490259,COc1c(OCCCN2CCOCC2)cc2c(Nc3cc(Cl)c(F)cc3)ncnc2c1,447.15937,[M+H]+,20.0,val,COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1 +490260,COc1c(OCCCN2CCOCC2)cc2c(Nc3cc(Cl)c(F)cc3)ncnc2c1,447.15937,[M+H]+,60.0,val,COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1 +490261,COc1c(OCCCN2CCOCC2)cc2c(Nc3cc(Cl)c(F)cc3)ncnc2c1,447.15937,[M+H]+,30.0,val,COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1 +490262,COc1c(OCCCN2CCOCC2)cc2c(Nc3cc(Cl)c(F)cc3)ncnc2c1,447.15937,[M+H]+,20.0,val,COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1 +490263,COc1c(OCCCN2CCOCC2)cc2c(Nc3cc(Cl)c(F)cc3)ncnc2c1,445.14482,[M-H]-,20.0,val,COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1 +490264,COc1c(OCCCN2CCOCC2)cc2c(Nc3cc(Cl)c(F)cc3)ncnc2c1,445.14482,[M-H]-,20.0,val,COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1 +490265,COc1c(OCCCN2CCOCC2)cc2c(Nc3cc(Cl)c(F)cc3)ncnc2c1,445.14482,[M-H]-,60.0,val,COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1 +490266,COc1c(OCCCN2CCOCC2)cc2c(Nc3cc(Cl)c(F)cc3)ncnc2c1,445.14482,[M-H]-,20.0,val,COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1 +490267,COc1c(OCCCN2CCOCC2)cc2c(Nc3cc(Cl)c(F)cc3)ncnc2c1,445.14482,[M-H]-,45.0,val,COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1 +490268,COc1c(OCCCN2CCOCC2)cc2c(Nc3cc(Cl)c(F)cc3)ncnc2c1,445.14482,[M-H]-,60.0,val,COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1 +490269,COc1c(OCCCN2CCOCC2)cc2c(Nc3cc(Cl)c(F)cc3)ncnc2c1,445.14482,[M-H]-,20.0,val,COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1 +490270,COc1c(OCCCN2CCOCC2)cc2c(Nc3cc(Cl)c(F)cc3)ncnc2c1,445.14482,[M-H]-,45.0,val,COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1 +490271,COc1c(OCCCN2CCOCC2)cc2c(Nc3cc(Cl)c(F)cc3)ncnc2c1,481.1215,[M+Cl]-,20.0,val,COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1 +490272,COc1c(OCCCN2CCOCC2)cc2c(Nc3cc(Cl)c(F)cc3)ncnc2c1,481.1215,[M+Cl]-,20.0,val,COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1 +490273,COc1c(OCCCN2CCOCC2)cc2c(Nc3cc(Cl)c(F)cc3)ncnc2c1,481.1215,[M+Cl]-,60.0,val,COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1 +490274,COc1c(OCCCN2CCOCC2)cc2c(Nc3cc(Cl)c(F)cc3)ncnc2c1,481.1215,[M+Cl]-,15.0,val,COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1 +490275,COc1c(OCCCN2CCOCC2)cc2c(Nc3cc(Cl)c(F)cc3)ncnc2c1,481.1215,[M+Cl]-,20.0,val,COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1 +490276,COc1c(OCCCN2CCOCC2)cc2c(Nc3cc(Cl)c(F)cc3)ncnc2c1,481.1215,[M+Cl]-,60.0,val,COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1 +490277,COc1c(OCCCN2CCOCC2)cc2c(Nc3cc(Cl)c(F)cc3)ncnc2c1,481.1215,[M+Cl]-,15.0,val,COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1 +490278,COc1c(OCCCN2CCOCC2)cc2c(Nc3cc(Cl)c(F)cc3)ncnc2c1,481.1215,[M+Cl]-,20.0,val,COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1 +490279,COc1c(OCCCN2CCOCC2)cc2c(Nc3cc(Cl)c(F)cc3)ncnc2c1,445.14482,[M-H]-,20.0,val,COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1 +490280,COc1c(OCCCN2CCOCC2)cc2c(Nc3cc(Cl)c(F)cc3)ncnc2c1,445.14482,[M-H]-,20.0,val,COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1 +490281,COc1c(OCCCN2CCOCC2)cc2c(Nc3cc(Cl)c(F)cc3)ncnc2c1,445.14482,[M-H]-,60.0,val,COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1 +490282,COc1c(OCCCN2CCOCC2)cc2c(Nc3cc(Cl)c(F)cc3)ncnc2c1,445.14482,[M-H]-,20.0,val,COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1 +490283,COc1c(OCCCN2CCOCC2)cc2c(Nc3cc(Cl)c(F)cc3)ncnc2c1,445.14482,[M-H]-,45.0,val,COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1 +490284,COc1c(OCCCN2CCOCC2)cc2c(Nc3cc(Cl)c(F)cc3)ncnc2c1,445.14482,[M-H]-,60.0,val,COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1 +490285,COc1c(OCCCN2CCOCC2)cc2c(Nc3cc(Cl)c(F)cc3)ncnc2c1,445.14482,[M-H]-,20.0,val,COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1 +490286,COc1c(OCCCN2CCOCC2)cc2c(Nc3cc(Cl)c(F)cc3)ncnc2c1,445.14482,[M-H]-,45.0,val,COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1 +490287,COc1c(OCCCN2CCOCC2)cc2c(Nc3cc(Cl)c(F)cc3)ncnc2c1,481.1215,[M+Cl]-,20.0,val,COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1 +490288,COc1c(OCCCN2CCOCC2)cc2c(Nc3cc(Cl)c(F)cc3)ncnc2c1,481.1215,[M+Cl]-,20.0,val,COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1 +490289,COc1c(OCCCN2CCOCC2)cc2c(Nc3cc(Cl)c(F)cc3)ncnc2c1,481.1215,[M+Cl]-,60.0,val,COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1 +490290,COc1c(OCCCN2CCOCC2)cc2c(Nc3cc(Cl)c(F)cc3)ncnc2c1,481.1215,[M+Cl]-,15.0,val,COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1 +490291,COc1c(OCCCN2CCOCC2)cc2c(Nc3cc(Cl)c(F)cc3)ncnc2c1,447.15937,[M+H]+,30.0,val,COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1 +490292,COc1c(OCCCN2CCOCC2)cc2c(Nc3cc(Cl)c(F)cc3)ncnc2c1,447.15937,[M+H]+,30.0,val,COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1 +490293,COc1c(OCCCN2CCOCC2)cc2c(Nc3cc(Cl)c(F)cc3)ncnc2c1,447.15937,[M+H]+,20.0,val,COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1 +490294,COc1c(OCCCN2CCOCC2)cc2c(Nc3cc(Cl)c(F)cc3)ncnc2c1,447.15937,[M+H]+,60.0,val,COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1 +490295,COc1c(OCCCN2CCOCC2)cc2c(Nc3cc(Cl)c(F)cc3)ncnc2c1,447.15937,[M+H]+,30.0,val,COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1 +490296,COc1c(OCCCN2CCOCC2)cc2c(Nc3cc(Cl)c(F)cc3)ncnc2c1,447.15937,[M+H]+,20.0,val,COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1 +490297,COc1c(OCCCN2CCOCC2)cc2c(Nc3cc(Cl)c(F)cc3)ncnc2c1,447.15937,[M+H]+,60.0,val,COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1 +490298,COc1c(OCCCN2CCOCC2)cc2c(Nc3cc(Cl)c(F)cc3)ncnc2c1,447.15937,[M+H]+,30.0,val,COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1 +490299,COc1c(OCCCN2CCOCC2)cc2c(Nc3cc(Cl)c(F)cc3)ncnc2c1,447.15937,[M+H]+,30.0,val,COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1 +490300,COc1c(OCCCN2CCOCC2)cc2c(Nc3cc(Cl)c(F)cc3)ncnc2c1,447.15937,[M+H]+,30.0,val,COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1 +490301,COc1c(OCCCN2CCOCC2)cc2c(Nc3cc(Cl)c(F)cc3)ncnc2c1,447.15937,[M+H]+,20.0,val,COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1 +490302,COc1c(OCCCN2CCOCC2)cc2c(Nc3cc(Cl)c(F)cc3)ncnc2c1,447.15937,[M+H]+,30.0,val,COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1 +490303,COc1c(OCCCN2CCOCC2)cc2c(Nc3cc(Cl)c(F)cc3)ncnc2c1,447.15937,[M+H]+,30.0,val,COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1 +490304,COc1cc(C(=O)N2CCC3(CC2)NC(=O)c2ccc(Cl)cc2N3)cc(OC)c1OC,444.13317,[M-H]-,20.0,val,COc1cc(C(=O)N2CCC3(CC2)NC(=O)c2ccc(Cl)cc2N3)cc(OC)c1OC +490305,COc1cc(C(=O)N2CCC3(CC2)NC(=O)c2ccc(Cl)cc2N3)cc(OC)c1OC,444.13317,[M-H]-,20.0,val,COc1cc(C(=O)N2CCC3(CC2)NC(=O)c2ccc(Cl)cc2N3)cc(OC)c1OC +490306,COc1cc(C(=O)N2CCC3(CC2)NC(=O)c2ccc(Cl)cc2N3)cc(OC)c1OC,444.13317,[M-H]-,60.0,val,COc1cc(C(=O)N2CCC3(CC2)NC(=O)c2ccc(Cl)cc2N3)cc(OC)c1OC +490307,COc1cc(C(=O)N2CCC3(CC2)NC(=O)c2ccc(Cl)cc2N3)cc(OC)c1OC,444.13317,[M-H]-,30.0,val,COc1cc(C(=O)N2CCC3(CC2)NC(=O)c2ccc(Cl)cc2N3)cc(OC)c1OC +490308,COc1cc(C(=O)N2CCC3(CC2)NC(=O)c2ccc(Cl)cc2N3)cc(OC)c1OC,444.13317,[M-H]-,20.0,val,COc1cc(C(=O)N2CCC3(CC2)NC(=O)c2ccc(Cl)cc2N3)cc(OC)c1OC +490309,COc1cc(C(=O)N2CCC3(CC2)NC(=O)c2ccc(Cl)cc2N3)cc(OC)c1OC,444.13317,[M-H]-,30.0,val,COc1cc(C(=O)N2CCC3(CC2)NC(=O)c2ccc(Cl)cc2N3)cc(OC)c1OC +490310,COc1cc(C(=O)N2CCC3(CC2)NC(=O)c2ccc(Cl)cc2N3)cc(OC)c1OC,444.13317,[M-H]-,20.0,val,COc1cc(C(=O)N2CCC3(CC2)NC(=O)c2ccc(Cl)cc2N3)cc(OC)c1OC +490311,COc1cc(C(=O)N2CCC3(CC2)NC(=O)c2ccc(Cl)cc2N3)cc(OC)c1OC,444.13317,[M-H]-,60.0,val,COc1cc(C(=O)N2CCC3(CC2)NC(=O)c2ccc(Cl)cc2N3)cc(OC)c1OC +490312,COc1cc(C(=O)N2CCC3(CC2)NC(=O)c2ccc(Cl)cc2N3)cc(OC)c1OC,480.10985,[M+Cl]-,20.0,val,COc1cc(C(=O)N2CCC3(CC2)NC(=O)c2ccc(Cl)cc2N3)cc(OC)c1OC +490313,COc1cc(C(=O)N2CCC3(CC2)NC(=O)c2ccc(Cl)cc2N3)cc(OC)c1OC,480.10985,[M+Cl]-,20.0,val,COc1cc(C(=O)N2CCC3(CC2)NC(=O)c2ccc(Cl)cc2N3)cc(OC)c1OC +490314,COc1cc(C(=O)N2CCC3(CC2)NC(=O)c2ccc(Cl)cc2N3)cc(OC)c1OC,480.10985,[M+Cl]-,30.0,val,COc1cc(C(=O)N2CCC3(CC2)NC(=O)c2ccc(Cl)cc2N3)cc(OC)c1OC +490315,COc1cc(C(=O)N2CCC3(CC2)NC(=O)c2ccc(Cl)cc2N3)cc(OC)c1OC,480.10985,[M+Cl]-,20.0,val,COc1cc(C(=O)N2CCC3(CC2)NC(=O)c2ccc(Cl)cc2N3)cc(OC)c1OC +490316,COc1cc(C(=O)N2CCC3(CC2)NC(=O)c2ccc(Cl)cc2N3)cc(OC)c1OC,490.13865,[M+FA]-,20.0,val,COc1cc(C(=O)N2CCC3(CC2)NC(=O)c2ccc(Cl)cc2N3)cc(OC)c1OC +490317,COc1cc(C(=O)N2CCC3(CC2)NC(=O)c2ccc(Cl)cc2N3)cc(OC)c1OC,490.13865,[M+FA]-,20.0,val,COc1cc(C(=O)N2CCC3(CC2)NC(=O)c2ccc(Cl)cc2N3)cc(OC)c1OC +490318,COc1cc(C(=O)N2CCC3(CC2)NC(=O)c2ccc(Cl)cc2N3)cc(OC)c1OC,490.13865,[M+FA]-,60.0,val,COc1cc(C(=O)N2CCC3(CC2)NC(=O)c2ccc(Cl)cc2N3)cc(OC)c1OC +490319,COc1cc(C(=O)N2CCC3(CC2)NC(=O)c2ccc(Cl)cc2N3)cc(OC)c1OC,490.13865,[M+FA]-,15.0,val,COc1cc(C(=O)N2CCC3(CC2)NC(=O)c2ccc(Cl)cc2N3)cc(OC)c1OC +490320,COc1cc(C(=O)N2CCC3(CC2)NC(=O)c2ccc(Cl)cc2N3)cc(OC)c1OC,490.13865,[M+FA]-,20.0,val,COc1cc(C(=O)N2CCC3(CC2)NC(=O)c2ccc(Cl)cc2N3)cc(OC)c1OC +490321,COc1cc(C(=O)N2CCC3(CC2)NC(=O)c2ccc(Cl)cc2N3)cc(OC)c1OC,490.13865,[M+FA]-,20.0,val,COc1cc(C(=O)N2CCC3(CC2)NC(=O)c2ccc(Cl)cc2N3)cc(OC)c1OC +490322,COc1cc(C(=O)N2CCC3(CC2)NC(=O)c2ccc(Cl)cc2N3)cc(OC)c1OC,490.13865,[M+FA]-,60.0,val,COc1cc(C(=O)N2CCC3(CC2)NC(=O)c2ccc(Cl)cc2N3)cc(OC)c1OC +490323,COc1cc(C(=O)N2CCC3(CC2)NC(=O)c2ccc(Cl)cc2N3)cc(OC)c1OC,490.13865,[M+FA]-,15.0,val,COc1cc(C(=O)N2CCC3(CC2)NC(=O)c2ccc(Cl)cc2N3)cc(OC)c1OC +490324,COc1cc(C(=O)N2CCC3(CC2)NC(=O)c2ccc(Cl)cc2N3)cc(OC)c1OC,446.14772,[M+H]+,20.0,val,COc1cc(C(=O)N2CCC3(CC2)NC(=O)c2ccc(Cl)cc2N3)cc(OC)c1OC +490325,COc1cc(C(=O)N2CCC3(CC2)NC(=O)c2ccc(Cl)cc2N3)cc(OC)c1OC,446.14772,[M+H]+,20.0,val,COc1cc(C(=O)N2CCC3(CC2)NC(=O)c2ccc(Cl)cc2N3)cc(OC)c1OC +490326,COc1cc(C(=O)N2CCC3(CC2)NC(=O)c2ccc(Cl)cc2N3)cc(OC)c1OC,446.14772,[M+H]+,60.0,val,COc1cc(C(=O)N2CCC3(CC2)NC(=O)c2ccc(Cl)cc2N3)cc(OC)c1OC +490327,COc1cc(C(=O)N2CCC3(CC2)NC(=O)c2ccc(Cl)cc2N3)cc(OC)c1OC,446.14772,[M+H]+,15.0,val,COc1cc(C(=O)N2CCC3(CC2)NC(=O)c2ccc(Cl)cc2N3)cc(OC)c1OC +490328,COc1cc(C(=O)N2CCC3(CC2)NC(=O)c2ccc(Cl)cc2N3)cc(OC)c1OC,446.14772,[M+H]+,20.0,val,COc1cc(C(=O)N2CCC3(CC2)NC(=O)c2ccc(Cl)cc2N3)cc(OC)c1OC +490329,CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCNCC3)cc2)ncc1Cl,436.16581,[M-H]-,20.0,val,CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCNCC3)cc2)ncc1Cl +490330,CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCNCC3)cc2)ncc1Cl,436.16581,[M-H]-,20.0,val,CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCNCC3)cc2)ncc1Cl +490331,CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCNCC3)cc2)ncc1Cl,436.16581,[M-H]-,60.0,val,CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCNCC3)cc2)ncc1Cl +490332,CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCNCC3)cc2)ncc1Cl,436.16581,[M-H]-,20.0,val,CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCNCC3)cc2)ncc1Cl +490333,CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCNCC3)cc2)ncc1Cl,436.16581,[M-H]-,45.0,val,CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCNCC3)cc2)ncc1Cl +490334,CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCNCC3)cc2)ncc1Cl,436.16581,[M-H]-,20.0,val,CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCNCC3)cc2)ncc1Cl +490335,CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCNCC3)cc2)ncc1Cl,436.16581,[M-H]-,20.0,val,CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCNCC3)cc2)ncc1Cl +490336,CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCNCC3)cc2)ncc1Cl,436.16581,[M-H]-,60.0,val,CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCNCC3)cc2)ncc1Cl +490337,CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCNCC3)cc2)ncc1Cl,436.16581,[M-H]-,20.0,val,CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCNCC3)cc2)ncc1Cl +490338,CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCNCC3)cc2)ncc1Cl,436.16581,[M-H]-,45.0,val,CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCNCC3)cc2)ncc1Cl +490339,CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCNCC3)cc2)ncc1Cl,437.17254,[M]+,30.0,val,CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCNCC3)cc2)ncc1Cl +490340,CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCNCC3)cc2)ncc1Cl,437.17254,[M]+,30.0,val,CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCNCC3)cc2)ncc1Cl +490341,CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCNCC3)cc2)ncc1Cl,437.17254,[M]+,20.0,val,CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCNCC3)cc2)ncc1Cl +490342,CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCNCC3)cc2)ncc1Cl,437.17254,[M]+,60.0,val,CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCNCC3)cc2)ncc1Cl +490343,CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCNCC3)cc2)ncc1Cl,437.17254,[M]+,30.0,val,CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCNCC3)cc2)ncc1Cl +490344,CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCNCC3)cc2)ncc1Cl,438.18036,[M+H]+,20.0,val,CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCNCC3)cc2)ncc1Cl +490345,CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCNCC3)cc2)ncc1Cl,438.18036,[M+H]+,20.0,val,CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCNCC3)cc2)ncc1Cl +490346,CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCNCC3)cc2)ncc1Cl,438.18036,[M+H]+,60.0,val,CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCNCC3)cc2)ncc1Cl +490347,CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCNCC3)cc2)ncc1Cl,438.18036,[M+H]+,30.0,val,CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCNCC3)cc2)ncc1Cl +490348,CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCNCC3)cc2)ncc1Cl,438.18036,[M+H]+,20.0,val,CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCNCC3)cc2)ncc1Cl +490349,CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCNCC3)cc2)ncc1Cl,438.18036,[M+H]+,20.0,val,CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCNCC3)cc2)ncc1Cl +490350,CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCNCC3)cc2)ncc1Cl,438.18036,[M+H]+,20.0,val,CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCNCC3)cc2)ncc1Cl +490351,CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCNCC3)cc2)ncc1Cl,438.18036,[M+H]+,60.0,val,CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCNCC3)cc2)ncc1Cl +490352,CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCNCC3)cc2)ncc1Cl,438.18036,[M+H]+,30.0,val,CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCNCC3)cc2)ncc1Cl +490353,CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCNCC3)cc2)ncc1Cl,438.18036,[M+H]+,20.0,val,CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCNCC3)cc2)ncc1Cl +490354,COCCN(C(=O)c1cc(OC)c(OC)c(OC)c1)c1nc(-c2ccccc2)cs1,429.14787,[M+H]+,20.0,val,COCCN(C(=O)c1cc(OC)c(OC)c(OC)c1)c1nc(-c2ccccc2)cs1 +490355,COCCN(C(=O)c1cc(OC)c(OC)c(OC)c1)c1nc(-c2ccccc2)cs1,429.14787,[M+H]+,20.0,val,COCCN(C(=O)c1cc(OC)c(OC)c(OC)c1)c1nc(-c2ccccc2)cs1 +490356,COCCN(C(=O)c1cc(OC)c(OC)c(OC)c1)c1nc(-c2ccccc2)cs1,429.14787,[M+H]+,60.0,val,COCCN(C(=O)c1cc(OC)c(OC)c(OC)c1)c1nc(-c2ccccc2)cs1 +490357,COCCN(C(=O)c1cc(OC)c(OC)c(OC)c1)c1nc(-c2ccccc2)cs1,429.14787,[M+H]+,20.0,val,COCCN(C(=O)c1cc(OC)c(OC)c(OC)c1)c1nc(-c2ccccc2)cs1 +490358,COCCN(C(=O)c1cc(OC)c(OC)c(OC)c1)c1nc(-c2ccccc2)cs1,429.14787,[M+H]+,60.0,val,COCCN(C(=O)c1cc(OC)c(OC)c(OC)c1)c1nc(-c2ccccc2)cs1 +490359,COCCN(C(=O)c1cc(OC)c(OC)c(OC)c1)c1nc(-c2ccccc2)cs1,429.14787,[M+H]+,20.0,val,COCCN(C(=O)c1cc(OC)c(OC)c(OC)c1)c1nc(-c2ccccc2)cs1 +490360,CCOC(=O)c1c(NC(=O)c2cc(N3C(=O)CCC3=O)ccc2)scc1CC(C)C,427.13332,[M-H]-,45.0,val,CCOC(=O)c1c(CC(C)C)csc1NC(=O)c1cccc(N2C(=O)CCC2=O)c1 +490361,CCOC(=O)c1c(NC(=O)c2cc(N3C(=O)CCC3=O)ccc2)scc1CC(C)C,427.13332,[M-H]-,45.0,val,CCOC(=O)c1c(CC(C)C)csc1NC(=O)c1cccc(N2C(=O)CCC2=O)c1 +490362,CCOC(=O)c1c(NC(=O)c2cc(N3C(=O)CCC3=O)ccc2)scc1CC(C)C,427.13332,[M-H]-,60.0,val,CCOC(=O)c1c(CC(C)C)csc1NC(=O)c1cccc(N2C(=O)CCC2=O)c1 +490363,CCOC(=O)c1c(NC(=O)c2cc(N3C(=O)CCC3=O)ccc2)scc1CC(C)C,427.13332,[M-H]-,45.0,val,CCOC(=O)c1c(CC(C)C)csc1NC(=O)c1cccc(N2C(=O)CCC2=O)c1 +490364,CCOC(=O)c1c(NC(=O)c2cc(N3C(=O)CCC3=O)ccc2)scc1CC(C)C,429.14787,[M+H]+,20.0,val,CCOC(=O)c1c(CC(C)C)csc1NC(=O)c1cccc(N2C(=O)CCC2=O)c1 +490365,CCOC(=O)c1c(NC(=O)c2cc(N3C(=O)CCC3=O)ccc2)scc1CC(C)C,429.14787,[M+H]+,20.0,val,CCOC(=O)c1c(CC(C)C)csc1NC(=O)c1cccc(N2C(=O)CCC2=O)c1 +490366,CCOC(=O)c1c(NC(=O)c2cc(N3C(=O)CCC3=O)ccc2)scc1CC(C)C,429.14787,[M+H]+,60.0,val,CCOC(=O)c1c(CC(C)C)csc1NC(=O)c1cccc(N2C(=O)CCC2=O)c1 +490367,CCOC(=O)c1c(NC(=O)c2cc(N3C(=O)CCC3=O)ccc2)scc1CC(C)C,429.14787,[M+H]+,30.0,val,CCOC(=O)c1c(CC(C)C)csc1NC(=O)c1cccc(N2C(=O)CCC2=O)c1 +490368,CCOC(=O)c1c(NC(=O)c2cc(N3C(=O)CCC3=O)ccc2)scc1CC(C)C,429.14787,[M+H]+,20.0,val,CCOC(=O)c1c(CC(C)C)csc1NC(=O)c1cccc(N2C(=O)CCC2=O)c1 +490369,CCN1C(C(=O)N2CCOCC2)=C(OCc2ccccc2)c2ccccc2S1(=O)=O,429.14787,[M+H]+,20.0,val,CCN1C(C(=O)N2CCOCC2)=C(OCc2ccccc2)c2ccccc2S1(=O)=O +490370,CCN1C(C(=O)N2CCOCC2)=C(OCc2ccccc2)c2ccccc2S1(=O)=O,429.14787,[M+H]+,20.0,val,CCN1C(C(=O)N2CCOCC2)=C(OCc2ccccc2)c2ccccc2S1(=O)=O +490371,CCN1C(C(=O)N2CCOCC2)=C(OCc2ccccc2)c2ccccc2S1(=O)=O,429.14787,[M+H]+,60.0,val,CCN1C(C(=O)N2CCOCC2)=C(OCc2ccccc2)c2ccccc2S1(=O)=O +490372,CCN1C(C(=O)N2CCOCC2)=C(OCc2ccccc2)c2ccccc2S1(=O)=O,429.14787,[M+H]+,15.0,val,CCN1C(C(=O)N2CCOCC2)=C(OCc2ccccc2)c2ccccc2S1(=O)=O +490373,CCN1C(C(=O)N2CCOCC2)=C(OCc2ccccc2)c2ccccc2S1(=O)=O,429.14787,[M+H]+,20.0,val,CCN1C(C(=O)N2CCOCC2)=C(OCc2ccccc2)c2ccccc2S1(=O)=O +490374,CCN1C(C(=O)N2CCOCC2)=C(OCc2ccccc2)c2ccccc2S1(=O)=O,429.14787,[M+H]+,60.0,val,CCN1C(C(=O)N2CCOCC2)=C(OCc2ccccc2)c2ccccc2S1(=O)=O +490375,CCN1C(C(=O)N2CCOCC2)=C(OCc2ccccc2)c2ccccc2S1(=O)=O,429.14787,[M+H]+,15.0,val,CCN1C(C(=O)N2CCOCC2)=C(OCc2ccccc2)c2ccccc2S1(=O)=O +490376,CCN1C(C(=O)N2CCOCC2)=C(OCc2ccccc2)c2ccccc2S1(=O)=O,429.14787,[M+H]+,20.0,val,CCN1C(C(=O)N2CCOCC2)=C(OCc2ccccc2)c2ccccc2S1(=O)=O +490377,CCN1C(C(=O)N2CCOCC2)=C(OCc2ccccc2)c2ccccc2S1(=O)=O,446.17442,[M+NH4]+,20.0,val,CCN1C(C(=O)N2CCOCC2)=C(OCc2ccccc2)c2ccccc2S1(=O)=O +490378,CCN1C(C(=O)N2CCOCC2)=C(OCc2ccccc2)c2ccccc2S1(=O)=O,446.17442,[M+NH4]+,20.0,val,CCN1C(C(=O)N2CCOCC2)=C(OCc2ccccc2)c2ccccc2S1(=O)=O +490379,CCN1C(C(=O)N2CCOCC2)=C(OCc2ccccc2)c2ccccc2S1(=O)=O,446.17442,[M+NH4]+,60.0,val,CCN1C(C(=O)N2CCOCC2)=C(OCc2ccccc2)c2ccccc2S1(=O)=O +490380,CCN1C(C(=O)N2CCOCC2)=C(OCc2ccccc2)c2ccccc2S1(=O)=O,446.17442,[M+NH4]+,30.0,val,CCN1C(C(=O)N2CCOCC2)=C(OCc2ccccc2)c2ccccc2S1(=O)=O +490381,CCN1C(C(=O)N2CCOCC2)=C(OCc2ccccc2)c2ccccc2S1(=O)=O,446.17442,[M+NH4]+,20.0,val,CCN1C(C(=O)N2CCOCC2)=C(OCc2ccccc2)c2ccccc2S1(=O)=O +490382,COc1ccc(OC)c(S(=O)(=O)NCC(c2ccco2)N2CCc3ccccc32)c1,429.14787,[M+H]+,20.0,val,COc1ccc(OC)c(S(=O)(=O)NCC(c2ccco2)N2CCc3ccccc32)c1 +490383,COc1ccc(OC)c(S(=O)(=O)NCC(c2ccco2)N2CCc3ccccc32)c1,429.14787,[M+H]+,20.0,val,COc1ccc(OC)c(S(=O)(=O)NCC(c2ccco2)N2CCc3ccccc32)c1 +490384,COc1ccc(OC)c(S(=O)(=O)NCC(c2ccco2)N2CCc3ccccc32)c1,429.14787,[M+H]+,60.0,val,COc1ccc(OC)c(S(=O)(=O)NCC(c2ccco2)N2CCc3ccccc32)c1 +490385,COc1ccc(OC)c(S(=O)(=O)NCC(c2ccco2)N2CCc3ccccc32)c1,429.14787,[M+H]+,15.0,val,COc1ccc(OC)c(S(=O)(=O)NCC(c2ccco2)N2CCc3ccccc32)c1 +490386,COc1ccc(OC)c(S(=O)(=O)NCC(c2ccco2)N2CCc3ccccc32)c1,429.14787,[M+H]+,20.0,val,COc1ccc(OC)c(S(=O)(=O)NCC(c2ccco2)N2CCc3ccccc32)c1 +490387,COc1ccc(OC)c(S(=O)(=O)NCC(c2ccco2)N2CCc3ccccc32)c1,429.14787,[M+H]+,20.0,val,COc1ccc(OC)c(S(=O)(=O)NCC(c2ccco2)N2CCc3ccccc32)c1 +490388,COc1ccc(OC)c(S(=O)(=O)NCC(c2ccco2)N2CCc3ccccc32)c1,429.14787,[M+H]+,60.0,val,COc1ccc(OC)c(S(=O)(=O)NCC(c2ccco2)N2CCc3ccccc32)c1 +490389,COc1ccc(OC)c(S(=O)(=O)NCC(c2ccco2)N2CCc3ccccc32)c1,429.14787,[M+H]+,15.0,val,COc1ccc(OC)c(S(=O)(=O)NCC(c2ccco2)N2CCc3ccccc32)c1 +490390,Cc1cccn2cc(-c3ccc(NC(=O)C4CC45CCNCC5)cc3)nc12,361.20229,[M+H]+,20.0,val,Cc1cccn2cc(-c3ccc(NC(=O)C4CC45CCNCC5)cc3)nc12 +490391,Cc1cccn2cc(-c3ccc(NC(=O)C4CC45CCNCC5)cc3)nc12,361.20229,[M+H]+,20.0,val,Cc1cccn2cc(-c3ccc(NC(=O)C4CC45CCNCC5)cc3)nc12 +490392,Cc1cccn2cc(-c3ccc(NC(=O)C4CC45CCNCC5)cc3)nc12,361.20229,[M+H]+,60.0,val,Cc1cccn2cc(-c3ccc(NC(=O)C4CC45CCNCC5)cc3)nc12 +490393,Cc1cccn2cc(-c3ccc(NC(=O)C4CC45CCNCC5)cc3)nc12,361.20229,[M+H]+,30.0,val,Cc1cccn2cc(-c3ccc(NC(=O)C4CC45CCNCC5)cc3)nc12 +490394,Cc1cccn2cc(-c3ccc(NC(=O)C4CC45CCNCC5)cc3)nc12,361.20229,[M+H]+,20.0,val,Cc1cccn2cc(-c3ccc(NC(=O)C4CC45CCNCC5)cc3)nc12 +490395,CN(c1ccccc1)C1CCN(C(=O)c2ccnn2-c2ccccc2)CC1,361.20229,[M+H]+,20.0,val,CN(c1ccccc1)C1CCN(C(=O)c2ccnn2-c2ccccc2)CC1 +490396,CN(c1ccccc1)C1CCN(C(=O)c2ccnn2-c2ccccc2)CC1,361.20229,[M+H]+,20.0,val,CN(c1ccccc1)C1CCN(C(=O)c2ccnn2-c2ccccc2)CC1 +490397,CN(c1ccccc1)C1CCN(C(=O)c2ccnn2-c2ccccc2)CC1,361.20229,[M+H]+,60.0,val,CN(c1ccccc1)C1CCN(C(=O)c2ccnn2-c2ccccc2)CC1 +490398,CN(c1ccccc1)C1CCN(C(=O)c2ccnn2-c2ccccc2)CC1,361.20229,[M+H]+,30.0,val,CN(c1ccccc1)C1CCN(C(=O)c2ccnn2-c2ccccc2)CC1 +490399,CN(c1ccccc1)C1CCN(C(=O)c2ccnn2-c2ccccc2)CC1,361.20229,[M+H]+,20.0,val,CN(c1ccccc1)C1CCN(C(=O)c2ccnn2-c2ccccc2)CC1 +490400,CN(c1ccccc1)C1CCN(C(=O)c2ccnn2-c2ccccc2)CC1,361.20229,[M+H]+,60.0,val,CN(c1ccccc1)C1CCN(C(=O)c2ccnn2-c2ccccc2)CC1 +490401,CN(c1ccccc1)C1CCN(C(=O)c2ccnn2-c2ccccc2)CC1,361.20229,[M+H]+,30.0,val,CN(c1ccccc1)C1CCN(C(=O)c2ccnn2-c2ccccc2)CC1 +490402,CN(c1ccccc1)C1CCN(C(=O)c2ccnn2-c2ccccc2)CC1,361.20229,[M+H]+,20.0,val,CN(c1ccccc1)C1CCN(C(=O)c2ccnn2-c2ccccc2)CC1 +490403,CN(c1ccccc1)C1CCN(C(=O)c2ccnn2-c2ccccc2)CC1,361.20229,[M+H]+,20.0,val,CN(c1ccccc1)C1CCN(C(=O)c2ccnn2-c2ccccc2)CC1 +490404,CN(c1ccccc1)C1CCN(C(=O)c2ccnn2-c2ccccc2)CC1,361.20229,[M+H]+,20.0,val,CN(c1ccccc1)C1CCN(C(=O)c2ccnn2-c2ccccc2)CC1 +490405,CN(c1ccccc1)C1CCN(C(=O)c2ccnn2-c2ccccc2)CC1,361.20229,[M+H]+,60.0,val,CN(c1ccccc1)C1CCN(C(=O)c2ccnn2-c2ccccc2)CC1 +490406,CN(c1ccccc1)C1CCN(C(=O)c2ccnn2-c2ccccc2)CC1,361.20229,[M+H]+,30.0,val,CN(c1ccccc1)C1CCN(C(=O)c2ccnn2-c2ccccc2)CC1 +490407,CN(c1ccccc1)C1CCN(C(=O)c2ccnn2-c2ccccc2)CC1,361.20229,[M+H]+,20.0,val,CN(c1ccccc1)C1CCN(C(=O)c2ccnn2-c2ccccc2)CC1 +490408,CN(c1ccccc1)C1CCN(C(=O)c2ccnn2-c2ccccc2)CC1,361.20229,[M+H]+,60.0,val,CN(c1ccccc1)C1CCN(C(=O)c2ccnn2-c2ccccc2)CC1 +490409,CN(c1ccccc1)C1CCN(C(=O)c2ccnn2-c2ccccc2)CC1,361.20229,[M+H]+,30.0,val,CN(c1ccccc1)C1CCN(C(=O)c2ccnn2-c2ccccc2)CC1 +490410,CN(c1ccccc1)C1CCN(C(=O)c2ccnn2-c2ccccc2)CC1,361.20229,[M+H]+,20.0,val,CN(c1ccccc1)C1CCN(C(=O)c2ccnn2-c2ccccc2)CC1 +490411,Cc1ccccc1C1(C(=O)Nc2nn(CCc3ccncc3)cc2)CCC1,361.20229,[M+H]+,20.0,val,Cc1ccccc1C1(C(=O)Nc2ccn(CCc3ccncc3)n2)CCC1 +490412,Cc1ccccc1C1(C(=O)Nc2nn(CCc3ccncc3)cc2)CCC1,361.20229,[M+H]+,20.0,val,Cc1ccccc1C1(C(=O)Nc2ccn(CCc3ccncc3)n2)CCC1 +490413,Cc1ccccc1C1(C(=O)Nc2nn(CCc3ccncc3)cc2)CCC1,361.20229,[M+H]+,60.0,val,Cc1ccccc1C1(C(=O)Nc2ccn(CCc3ccncc3)n2)CCC1 +490414,Cc1ccccc1C1(C(=O)Nc2nn(CCc3ccncc3)cc2)CCC1,361.20229,[M+H]+,15.0,val,Cc1ccccc1C1(C(=O)Nc2ccn(CCc3ccncc3)n2)CCC1 +490415,Cc1ccccc1C1(C(=O)Nc2nn(CCc3ccncc3)cc2)CCC1,361.20229,[M+H]+,20.0,val,Cc1ccccc1C1(C(=O)Nc2ccn(CCc3ccncc3)n2)CCC1 +490416,Cc1ccccc1C1(C(=O)Nc2nn(CCc3ccncc3)cc2)CCC1,361.20229,[M+H]+,60.0,val,Cc1ccccc1C1(C(=O)Nc2ccn(CCc3ccncc3)n2)CCC1 +490417,Cc1ccccc1C1(C(=O)Nc2nn(CCc3ccncc3)cc2)CCC1,361.20229,[M+H]+,15.0,val,Cc1ccccc1C1(C(=O)Nc2ccn(CCc3ccncc3)n2)CCC1 +490418,Cc1ccccc1C1(C(=O)Nc2nn(CCc3ccncc3)cc2)CCC1,361.20229,[M+H]+,20.0,val,Cc1ccccc1C1(C(=O)Nc2ccn(CCc3ccncc3)n2)CCC1 +490419,Cc1c(C(=O)NC(C)c2cc3c(cc2)CCCC3)cnn1-c1ccncc1,361.20229,[M+H]+,20.0,val,Cc1c(C(=O)NC(C)c2ccc3c(c2)CCCC3)cnn1-c1ccncc1 +490420,Cc1c(C(=O)NC(C)c2cc3c(cc2)CCCC3)cnn1-c1ccncc1,361.20229,[M+H]+,20.0,val,Cc1c(C(=O)NC(C)c2ccc3c(c2)CCCC3)cnn1-c1ccncc1 +490421,Cc1c(C(=O)NC(C)c2cc3c(cc2)CCCC3)cnn1-c1ccncc1,361.20229,[M+H]+,60.0,val,Cc1c(C(=O)NC(C)c2ccc3c(c2)CCCC3)cnn1-c1ccncc1 +490422,Cc1c(C(=O)NC(C)c2cc3c(cc2)CCCC3)cnn1-c1ccncc1,361.20229,[M+H]+,20.0,val,Cc1c(C(=O)NC(C)c2ccc3c(c2)CCCC3)cnn1-c1ccncc1 +490423,Cc1c(C(=O)NC(C)c2cc3c(cc2)CCCC3)cnn1-c1ccncc1,361.20229,[M+H]+,45.0,val,Cc1c(C(=O)NC(C)c2ccc3c(c2)CCCC3)cnn1-c1ccncc1 +490424,Cc1c(C(=O)NC(C)c2cc3c(cc2)CCCC3)cnn1-c1ccncc1,361.20229,[M+H]+,60.0,val,Cc1c(C(=O)NC(C)c2ccc3c(c2)CCCC3)cnn1-c1ccncc1 +490425,Cc1c(C(=O)NC(C)c2cc3c(cc2)CCCC3)cnn1-c1ccncc1,361.20229,[M+H]+,20.0,val,Cc1c(C(=O)NC(C)c2ccc3c(c2)CCCC3)cnn1-c1ccncc1 +490426,O=C(NCCc1cnc[nH]1)C1CN(C(c2ccccc2)c2ccccc2)C1,395.16441,[M+Cl]-,20.0,val,O=C(NCCc1cnc[nH]1)C1CN(C(c2ccccc2)c2ccccc2)C1 +490427,O=C(NCCc1cnc[nH]1)C1CN(C(c2ccccc2)c2ccccc2)C1,395.16441,[M+Cl]-,20.0,val,O=C(NCCc1cnc[nH]1)C1CN(C(c2ccccc2)c2ccccc2)C1 +490428,O=C(NCCc1cnc[nH]1)C1CN(C(c2ccccc2)c2ccccc2)C1,395.16441,[M+Cl]-,15.0,val,O=C(NCCc1cnc[nH]1)C1CN(C(c2ccccc2)c2ccccc2)C1 +490429,O=C(NCCc1cnc[nH]1)C1CN(C(c2ccccc2)c2ccccc2)C1,395.16441,[M+Cl]-,20.0,val,O=C(NCCc1cnc[nH]1)C1CN(C(c2ccccc2)c2ccccc2)C1 +490430,CC(C)[C@H](NC(=O)Cc1cn(C)c2ccccc12)c1nc2ccccc2[nH]1,359.18774,[M-H]-,20.0,val,CC(C)[C@H](NC(=O)Cc1cn(C)c2ccccc12)c1nc2ccccc2[nH]1 +490431,CC(C)[C@H](NC(=O)Cc1cn(C)c2ccccc12)c1nc2ccccc2[nH]1,359.18774,[M-H]-,20.0,val,CC(C)[C@H](NC(=O)Cc1cn(C)c2ccccc12)c1nc2ccccc2[nH]1 +490432,CC(C)[C@H](NC(=O)Cc1cn(C)c2ccccc12)c1nc2ccccc2[nH]1,359.18774,[M-H]-,60.0,val,CC(C)[C@H](NC(=O)Cc1cn(C)c2ccccc12)c1nc2ccccc2[nH]1 +490433,CC(C)[C@H](NC(=O)Cc1cn(C)c2ccccc12)c1nc2ccccc2[nH]1,359.18774,[M-H]-,30.0,val,CC(C)[C@H](NC(=O)Cc1cn(C)c2ccccc12)c1nc2ccccc2[nH]1 +490434,CC(C)[C@H](NC(=O)Cc1cn(C)c2ccccc12)c1nc2ccccc2[nH]1,359.18774,[M-H]-,20.0,val,CC(C)[C@H](NC(=O)Cc1cn(C)c2ccccc12)c1nc2ccccc2[nH]1 +490435,CC(C)[C@H](NC(=O)Cc1cn(C)c2ccccc12)c1nc2ccccc2[nH]1,361.20229,[M+H]+,20.0,val,CC(C)[C@H](NC(=O)Cc1cn(C)c2ccccc12)c1nc2ccccc2[nH]1 +490436,CC(C)[C@H](NC(=O)Cc1cn(C)c2ccccc12)c1nc2ccccc2[nH]1,361.20229,[M+H]+,20.0,val,CC(C)[C@H](NC(=O)Cc1cn(C)c2ccccc12)c1nc2ccccc2[nH]1 +490437,CC(C)[C@H](NC(=O)Cc1cn(C)c2ccccc12)c1nc2ccccc2[nH]1,361.20229,[M+H]+,30.0,val,CC(C)[C@H](NC(=O)Cc1cn(C)c2ccccc12)c1nc2ccccc2[nH]1 +490438,CC(C)[C@H](NC(=O)Cc1cn(C)c2ccccc12)c1nc2ccccc2[nH]1,361.20229,[M+H]+,60.0,val,CC(C)[C@H](NC(=O)Cc1cn(C)c2ccccc12)c1nc2ccccc2[nH]1 +490439,CC(C)[C@H](NC(=O)Cc1cn(C)c2ccccc12)c1nc2ccccc2[nH]1,361.20229,[M+H]+,20.0,val,CC(C)[C@H](NC(=O)Cc1cn(C)c2ccccc12)c1nc2ccccc2[nH]1 +490440,CC(C)[C@H](NC(=O)Cc1cn(C)c2ccccc12)c1nc2ccccc2[nH]1,361.20229,[M+H]+,45.0,val,CC(C)[C@H](NC(=O)Cc1cn(C)c2ccccc12)c1nc2ccccc2[nH]1 +490441,CC(C)[C@H](NC(=O)Cc1cn(C)c2ccccc12)c1nc2ccccc2[nH]1,361.20229,[M+H]+,60.0,val,CC(C)[C@H](NC(=O)Cc1cn(C)c2ccccc12)c1nc2ccccc2[nH]1 +490442,CC(C)[C@H](NC(=O)Cc1cn(C)c2ccccc12)c1nc2ccccc2[nH]1,361.20229,[M+H]+,20.0,val,CC(C)[C@H](NC(=O)Cc1cn(C)c2ccccc12)c1nc2ccccc2[nH]1 +490443,O=C(NCCc1cnc[nH]1)C1CN(C(c2ccccc2)c2ccccc2)C1,361.20229,[M+H]+,20.0,val,O=C(NCCc1cnc[nH]1)C1CN(C(c2ccccc2)c2ccccc2)C1 +490444,O=C(NCCc1cnc[nH]1)C1CN(C(c2ccccc2)c2ccccc2)C1,361.20229,[M+H]+,20.0,val,O=C(NCCc1cnc[nH]1)C1CN(C(c2ccccc2)c2ccccc2)C1 +490445,O=C(NCCc1cnc[nH]1)C1CN(C(c2ccccc2)c2ccccc2)C1,361.20229,[M+H]+,60.0,val,O=C(NCCc1cnc[nH]1)C1CN(C(c2ccccc2)c2ccccc2)C1 +490446,O=C(NCCc1cnc[nH]1)C1CN(C(c2ccccc2)c2ccccc2)C1,361.20229,[M+H]+,30.0,val,O=C(NCCc1cnc[nH]1)C1CN(C(c2ccccc2)c2ccccc2)C1 +490447,O=C(NCCc1cnc[nH]1)C1CN(C(c2ccccc2)c2ccccc2)C1,361.20229,[M+H]+,20.0,val,O=C(NCCc1cnc[nH]1)C1CN(C(c2ccccc2)c2ccccc2)C1 +490448,Cc1cc(C)c2nc(C)cc(C(=O)N3CCN(c4ccccn4)CC3)c2c1,361.20229,[M+H]+,20.0,val,Cc1cc(C)c2nc(C)cc(C(=O)N3CCN(c4ccccn4)CC3)c2c1 +490449,Cc1cc(C)c2nc(C)cc(C(=O)N3CCN(c4ccccn4)CC3)c2c1,361.20229,[M+H]+,20.0,val,Cc1cc(C)c2nc(C)cc(C(=O)N3CCN(c4ccccn4)CC3)c2c1 +490450,Cc1cc(C)c2nc(C)cc(C(=O)N3CCN(c4ccccn4)CC3)c2c1,361.20229,[M+H]+,45.0,val,Cc1cc(C)c2nc(C)cc(C(=O)N3CCN(c4ccccn4)CC3)c2c1 +490451,Cc1cc(C)c2nc(C)cc(C(=O)N3CCN(c4ccccn4)CC3)c2c1,361.20229,[M+H]+,60.0,val,Cc1cc(C)c2nc(C)cc(C(=O)N3CCN(c4ccccn4)CC3)c2c1 +490452,Cc1cc(C)c2nc(C)cc(C(=O)N3CCN(c4ccccn4)CC3)c2c1,361.20229,[M+H]+,20.0,val,Cc1cc(C)c2nc(C)cc(C(=O)N3CCN(c4ccccn4)CC3)c2c1 +490453,Cc1cc(C)c2nc(C)cc(C(=O)N3CCN(c4ccccn4)CC3)c2c1,361.20229,[M+H]+,60.0,val,Cc1cc(C)c2nc(C)cc(C(=O)N3CCN(c4ccccn4)CC3)c2c1 +490454,Cc1cc(C)c2nc(C)cc(C(=O)N3CCN(c4ccccn4)CC3)c2c1,361.20229,[M+H]+,45.0,val,Cc1cc(C)c2nc(C)cc(C(=O)N3CCN(c4ccccn4)CC3)c2c1 +490455,Cc1cc(C)c2nc(C)cc(C(=O)N3CCN(c4ccccn4)CC3)c2c1,361.20229,[M+H]+,20.0,val,Cc1cc(C)c2nc(C)cc(C(=O)N3CCN(c4ccccn4)CC3)c2c1 +490456,Cc1cn2c(=O)cc(N3CCOCC3)nc2c([C@@H](C)Nc2ccccc2C(=O)O)c1,407.17248,[M-H]-,20.0,val,Cc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc(N3CCOCC3)cc(=O)n2c1 +490457,Cc1cn2c(=O)cc(N3CCOCC3)nc2c([C@@H](C)Nc2ccccc2C(=O)O)c1,407.17248,[M-H]-,20.0,val,Cc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc(N3CCOCC3)cc(=O)n2c1 +490458,Cc1cn2c(=O)cc(N3CCOCC3)nc2c([C@@H](C)Nc2ccccc2C(=O)O)c1,407.17248,[M-H]-,30.0,val,Cc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc(N3CCOCC3)cc(=O)n2c1 +490459,Cc1cn2c(=O)cc(N3CCOCC3)nc2c([C@@H](C)Nc2ccccc2C(=O)O)c1,407.17248,[M-H]-,60.0,val,Cc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc(N3CCOCC3)cc(=O)n2c1 +490460,Cc1cn2c(=O)cc(N3CCOCC3)nc2c([C@@H](C)Nc2ccccc2C(=O)O)c1,407.17248,[M-H]-,20.0,val,Cc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc(N3CCOCC3)cc(=O)n2c1 +490461,Cc1cn2c(=O)cc(N3CCOCC3)nc2c([C@@H](C)Nc2ccccc2C(=O)O)c1,407.17248,[M-H]-,45.0,val,Cc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc(N3CCOCC3)cc(=O)n2c1 +490462,Cc1cn2c(=O)cc(N3CCOCC3)nc2c([C@@H](C)Nc2ccccc2C(=O)O)c1,407.17248,[M-H]-,60.0,val,Cc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc(N3CCOCC3)cc(=O)n2c1 +490463,Cc1cn2c(=O)cc(N3CCOCC3)nc2c([C@@H](C)Nc2ccccc2C(=O)O)c1,407.17248,[M-H]-,20.0,val,Cc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc(N3CCOCC3)cc(=O)n2c1 +490464,CN(C)CCOc1c(NC(=O)C2COc3ccccc3O2)ccc(-c2c[nH]nc2)c1,409.18703,[M+H]+,20.0,val,CN(C)CCOc1cc(-c2cn[nH]c2)ccc1NC(=O)C1COc2ccccc2O1 +490465,CN(C)CCOc1c(NC(=O)C2COc3ccccc3O2)ccc(-c2c[nH]nc2)c1,409.18703,[M+H]+,20.0,val,CN(C)CCOc1cc(-c2cn[nH]c2)ccc1NC(=O)C1COc2ccccc2O1 +490466,CN(C)CCOc1c(NC(=O)C2COc3ccccc3O2)ccc(-c2c[nH]nc2)c1,409.18703,[M+H]+,60.0,val,CN(C)CCOc1cc(-c2cn[nH]c2)ccc1NC(=O)C1COc2ccccc2O1 +490467,CN(C)CCOc1c(NC(=O)C2COc3ccccc3O2)ccc(-c2c[nH]nc2)c1,409.18703,[M+H]+,30.0,val,CN(C)CCOc1cc(-c2cn[nH]c2)ccc1NC(=O)C1COc2ccccc2O1 +490468,CN(C)CCOc1c(NC(=O)C2COc3ccccc3O2)ccc(-c2c[nH]nc2)c1,409.18703,[M+H]+,20.0,val,CN(C)CCOc1cc(-c2cn[nH]c2)ccc1NC(=O)C1COc2ccccc2O1 +490469,Cc1cn2c(=O)cc(N3CCOCC3)nc2c([C@@H](C)Nc2ccccc2C(=O)O)c1,409.18703,[M+H]+,20.0,val,Cc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc(N3CCOCC3)cc(=O)n2c1 +490470,Cc1cn2c(=O)cc(N3CCOCC3)nc2c([C@@H](C)Nc2ccccc2C(=O)O)c1,409.18703,[M+H]+,20.0,val,Cc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc(N3CCOCC3)cc(=O)n2c1 +490471,Cc1cn2c(=O)cc(N3CCOCC3)nc2c([C@@H](C)Nc2ccccc2C(=O)O)c1,409.18703,[M+H]+,60.0,val,Cc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc(N3CCOCC3)cc(=O)n2c1 +490472,Cc1cn2c(=O)cc(N3CCOCC3)nc2c([C@@H](C)Nc2ccccc2C(=O)O)c1,409.18703,[M+H]+,15.0,val,Cc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc(N3CCOCC3)cc(=O)n2c1 +490473,Cc1cn2c(=O)cc(N3CCOCC3)nc2c([C@@H](C)Nc2ccccc2C(=O)O)c1,409.18703,[M+H]+,20.0,val,Cc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc(N3CCOCC3)cc(=O)n2c1 +490474,Cc1cn2c(=O)cc(N3CCOCC3)nc2c([C@@H](C)Nc2ccccc2C(=O)O)c1,409.18703,[M+H]+,60.0,val,Cc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc(N3CCOCC3)cc(=O)n2c1 +490475,Cc1cn2c(=O)cc(N3CCOCC3)nc2c([C@@H](C)Nc2ccccc2C(=O)O)c1,409.18703,[M+H]+,15.0,val,Cc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc(N3CCOCC3)cc(=O)n2c1 +490476,Cc1cn2c(=O)cc(N3CCOCC3)nc2c([C@@H](C)Nc2ccccc2C(=O)O)c1,409.18703,[M+H]+,20.0,val,Cc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc(N3CCOCC3)cc(=O)n2c1 +490477,COc1cc(-c2nc(N3CCOCC3)nc(-c3ccncc3)c2)cc(OC)c1OC,409.18703,[M+H]+,20.0,val,COc1cc(-c2cc(-c3ccncc3)nc(N3CCOCC3)n2)cc(OC)c1OC +490478,COc1cc(-c2nc(N3CCOCC3)nc(-c3ccncc3)c2)cc(OC)c1OC,409.18703,[M+H]+,20.0,val,COc1cc(-c2cc(-c3ccncc3)nc(N3CCOCC3)n2)cc(OC)c1OC +490479,COc1cc(-c2nc(N3CCOCC3)nc(-c3ccncc3)c2)cc(OC)c1OC,409.18703,[M+H]+,60.0,val,COc1cc(-c2cc(-c3ccncc3)nc(N3CCOCC3)n2)cc(OC)c1OC +490480,COc1cc(-c2nc(N3CCOCC3)nc(-c3ccncc3)c2)cc(OC)c1OC,409.18703,[M+H]+,20.0,val,COc1cc(-c2cc(-c3ccncc3)nc(N3CCOCC3)n2)cc(OC)c1OC +490481,COc1cc(-c2nc(N3CCOCC3)nc(-c3ccncc3)c2)cc(OC)c1OC,409.18703,[M+H]+,45.0,val,COc1cc(-c2cc(-c3ccncc3)nc(N3CCOCC3)n2)cc(OC)c1OC +490482,COc1cc(-c2nc(N3CCOCC3)nc(-c3ccncc3)c2)cc(OC)c1OC,409.18703,[M+H]+,60.0,val,COc1cc(-c2cc(-c3ccncc3)nc(N3CCOCC3)n2)cc(OC)c1OC +490483,COc1cc(-c2nc(N3CCOCC3)nc(-c3ccncc3)c2)cc(OC)c1OC,409.18703,[M+H]+,20.0,val,COc1cc(-c2cc(-c3ccncc3)nc(N3CCOCC3)n2)cc(OC)c1OC +490484,COc1cc(-c2nc(N3CCOCC3)nc(-c3ccncc3)c2)cc(OC)c1OC,409.18703,[M+H]+,45.0,val,COc1cc(-c2cc(-c3ccncc3)nc(N3CCOCC3)n2)cc(OC)c1OC +490485,NC(=O)NCCC[C@@H](NC(=O)Cn1c(-c2ccccc2)cc2ccccc21)C(=O)O,407.17248,[M-H]-,20.0,val,NC(=O)NCCC[C@@H](NC(=O)Cn1c(-c2ccccc2)cc2ccccc21)C(=O)O +490486,NC(=O)NCCC[C@@H](NC(=O)Cn1c(-c2ccccc2)cc2ccccc21)C(=O)O,407.17248,[M-H]-,20.0,val,NC(=O)NCCC[C@@H](NC(=O)Cn1c(-c2ccccc2)cc2ccccc21)C(=O)O +490487,NC(=O)NCCC[C@@H](NC(=O)Cn1c(-c2ccccc2)cc2ccccc21)C(=O)O,407.17248,[M-H]-,60.0,val,NC(=O)NCCC[C@@H](NC(=O)Cn1c(-c2ccccc2)cc2ccccc21)C(=O)O +490488,NC(=O)NCCC[C@@H](NC(=O)Cn1c(-c2ccccc2)cc2ccccc21)C(=O)O,407.17248,[M-H]-,30.0,val,NC(=O)NCCC[C@@H](NC(=O)Cn1c(-c2ccccc2)cc2ccccc21)C(=O)O +490489,NC(=O)NCCC[C@@H](NC(=O)Cn1c(-c2ccccc2)cc2ccccc21)C(=O)O,407.17248,[M-H]-,20.0,val,NC(=O)NCCC[C@@H](NC(=O)Cn1c(-c2ccccc2)cc2ccccc21)C(=O)O +490490,NC(=O)NCCC[C@@H](NC(=O)Cn1c(-c2ccccc2)cc2ccccc21)C(=O)O,407.17248,[M-H]-,60.0,val,NC(=O)NCCC[C@@H](NC(=O)Cn1c(-c2ccccc2)cc2ccccc21)C(=O)O +490491,NC(=O)NCCC[C@@H](NC(=O)Cn1c(-c2ccccc2)cc2ccccc21)C(=O)O,407.17248,[M-H]-,30.0,val,NC(=O)NCCC[C@@H](NC(=O)Cn1c(-c2ccccc2)cc2ccccc21)C(=O)O +490492,NC(=O)NCCC[C@@H](NC(=O)Cn1c(-c2ccccc2)cc2ccccc21)C(=O)O,407.17248,[M-H]-,20.0,val,NC(=O)NCCC[C@@H](NC(=O)Cn1c(-c2ccccc2)cc2ccccc21)C(=O)O +490493,NC(=O)NCCC[C@@H](NC(=O)Cn1c(-c2ccccc2)cc2ccccc21)C(=O)O,409.18703,[M+H]+,20.0,val,NC(=O)NCCC[C@@H](NC(=O)Cn1c(-c2ccccc2)cc2ccccc21)C(=O)O +490494,NC(=O)NCCC[C@@H](NC(=O)Cn1c(-c2ccccc2)cc2ccccc21)C(=O)O,409.18703,[M+H]+,20.0,val,NC(=O)NCCC[C@@H](NC(=O)Cn1c(-c2ccccc2)cc2ccccc21)C(=O)O +490495,NC(=O)NCCC[C@@H](NC(=O)Cn1c(-c2ccccc2)cc2ccccc21)C(=O)O,409.18703,[M+H]+,60.0,val,NC(=O)NCCC[C@@H](NC(=O)Cn1c(-c2ccccc2)cc2ccccc21)C(=O)O +490496,NC(=O)NCCC[C@@H](NC(=O)Cn1c(-c2ccccc2)cc2ccccc21)C(=O)O,409.18703,[M+H]+,15.0,val,NC(=O)NCCC[C@@H](NC(=O)Cn1c(-c2ccccc2)cc2ccccc21)C(=O)O +490497,NC(=O)NCCC[C@@H](NC(=O)Cn1c(-c2ccccc2)cc2ccccc21)C(=O)O,409.18703,[M+H]+,20.0,val,NC(=O)NCCC[C@@H](NC(=O)Cn1c(-c2ccccc2)cc2ccccc21)C(=O)O +490498,NC(=O)NCCC[C@@H](NC(=O)Cn1c(-c2ccccc2)cc2ccccc21)C(=O)O,409.18703,[M+H]+,60.0,val,NC(=O)NCCC[C@@H](NC(=O)Cn1c(-c2ccccc2)cc2ccccc21)C(=O)O +490499,NC(=O)NCCC[C@@H](NC(=O)Cn1c(-c2ccccc2)cc2ccccc21)C(=O)O,409.18703,[M+H]+,15.0,val,NC(=O)NCCC[C@@H](NC(=O)Cn1c(-c2ccccc2)cc2ccccc21)C(=O)O +490500,NC(=O)NCCC[C@@H](NC(=O)Cn1c(-c2ccccc2)cc2ccccc21)C(=O)O,409.18703,[M+H]+,20.0,val,NC(=O)NCCC[C@@H](NC(=O)Cn1c(-c2ccccc2)cc2ccccc21)C(=O)O +490501,COc1ccc(-c2noc(C3CCCN3C(=O)NCc3cccc(OC)c3)n2)cc1,453.17796,[M+FA]-,20.0,val,COc1ccc(-c2noc(C3CCCN3C(=O)NCc3cccc(OC)c3)n2)cc1 +490502,COc1ccc(-c2noc(C3CCCN3C(=O)NCc3cccc(OC)c3)n2)cc1,453.17796,[M+FA]-,20.0,val,COc1ccc(-c2noc(C3CCCN3C(=O)NCc3cccc(OC)c3)n2)cc1 +490503,COc1ccc(-c2noc(C3CCCN3C(=O)NCc3cccc(OC)c3)n2)cc1,453.17796,[M+FA]-,60.0,val,COc1ccc(-c2noc(C3CCCN3C(=O)NCc3cccc(OC)c3)n2)cc1 +490504,COc1ccc(-c2noc(C3CCCN3C(=O)NCc3cccc(OC)c3)n2)cc1,453.17796,[M+FA]-,30.0,val,COc1ccc(-c2noc(C3CCCN3C(=O)NCc3cccc(OC)c3)n2)cc1 +490505,COc1ccc(-c2noc(C3CCCN3C(=O)NCc3cccc(OC)c3)n2)cc1,453.17796,[M+FA]-,20.0,val,COc1ccc(-c2noc(C3CCCN3C(=O)NCc3cccc(OC)c3)n2)cc1 +490506,COc1nn(C)cc1C(=O)NCC(=O)NCc1ccc(OCc2ccccc2)cc1,443.14916,[M+Cl]-,20.0,val,COc1nn(C)cc1C(=O)NCC(=O)NCc1ccc(OCc2ccccc2)cc1 +490507,COc1nn(C)cc1C(=O)NCC(=O)NCc1ccc(OCc2ccccc2)cc1,453.17796,[M+FA]-,20.0,val,COc1nn(C)cc1C(=O)NCC(=O)NCc1ccc(OCc2ccccc2)cc1 +490508,COc1nn(C)cc1C(=O)NCC(=O)NCc1ccc(OCc2ccccc2)cc1,453.17796,[M+FA]-,20.0,val,COc1nn(C)cc1C(=O)NCC(=O)NCc1ccc(OCc2ccccc2)cc1 +490509,COc1nn(C)cc1C(=O)NCC(=O)NCc1ccc(OCc2ccccc2)cc1,453.17796,[M+FA]-,60.0,val,COc1nn(C)cc1C(=O)NCC(=O)NCc1ccc(OCc2ccccc2)cc1 +490510,COc1nn(C)cc1C(=O)NCC(=O)NCc1ccc(OCc2ccccc2)cc1,453.17796,[M+FA]-,15.0,val,COc1nn(C)cc1C(=O)NCC(=O)NCc1ccc(OCc2ccccc2)cc1 +490511,COc1nn(C)cc1C(=O)NCC(=O)NCc1ccc(OCc2ccccc2)cc1,453.17796,[M+FA]-,20.0,val,COc1nn(C)cc1C(=O)NCC(=O)NCc1ccc(OCc2ccccc2)cc1 +490512,COc1ccc(-c2noc(C3CCCN3C(=O)NCc3cccc(OC)c3)n2)cc1,409.18703,[M+H]+,20.0,val,COc1ccc(-c2noc(C3CCCN3C(=O)NCc3cccc(OC)c3)n2)cc1 +490513,COc1ccc(-c2noc(C3CCCN3C(=O)NCc3cccc(OC)c3)n2)cc1,409.18703,[M+H]+,20.0,val,COc1ccc(-c2noc(C3CCCN3C(=O)NCc3cccc(OC)c3)n2)cc1 +490514,COc1ccc(-c2noc(C3CCCN3C(=O)NCc3cccc(OC)c3)n2)cc1,409.18703,[M+H]+,60.0,val,COc1ccc(-c2noc(C3CCCN3C(=O)NCc3cccc(OC)c3)n2)cc1 +490515,COc1ccc(-c2noc(C3CCCN3C(=O)NCc3cccc(OC)c3)n2)cc1,409.18703,[M+H]+,15.0,val,COc1ccc(-c2noc(C3CCCN3C(=O)NCc3cccc(OC)c3)n2)cc1 +490516,COc1ccc(-c2noc(C3CCCN3C(=O)NCc3cccc(OC)c3)n2)cc1,409.18703,[M+H]+,20.0,val,COc1ccc(-c2noc(C3CCCN3C(=O)NCc3cccc(OC)c3)n2)cc1 +490517,COc1ccc(-c2noc(C3CCCN3C(=O)NCc3cccc(OC)c3)n2)cc1,409.18703,[M+H]+,20.0,val,COc1ccc(-c2noc(C3CCCN3C(=O)NCc3cccc(OC)c3)n2)cc1 +490518,COc1ccc(-c2noc(C3CCCN3C(=O)NCc3cccc(OC)c3)n2)cc1,409.18703,[M+H]+,15.0,val,COc1ccc(-c2noc(C3CCCN3C(=O)NCc3cccc(OC)c3)n2)cc1 +490519,COc1ccc(-c2noc(C3CCCN3C(=O)NCc3cccc(OC)c3)n2)cc1,409.18703,[M+H]+,60.0,val,COc1ccc(-c2noc(C3CCCN3C(=O)NCc3cccc(OC)c3)n2)cc1 +490520,COc1nn(C)cc1C(=O)NCC(=O)NCc1ccc(OCc2ccccc2)cc1,409.18703,[M+H]+,20.0,val,COc1nn(C)cc1C(=O)NCC(=O)NCc1ccc(OCc2ccccc2)cc1 +490521,COc1nn(C)cc1C(=O)NCC(=O)NCc1ccc(OCc2ccccc2)cc1,409.18703,[M+H]+,20.0,val,COc1nn(C)cc1C(=O)NCC(=O)NCc1ccc(OCc2ccccc2)cc1 +490522,COc1nn(C)cc1C(=O)NCC(=O)NCc1ccc(OCc2ccccc2)cc1,409.18703,[M+H]+,60.0,val,COc1nn(C)cc1C(=O)NCC(=O)NCc1ccc(OCc2ccccc2)cc1 +490523,COc1nn(C)cc1C(=O)NCC(=O)NCc1ccc(OCc2ccccc2)cc1,409.18703,[M+H]+,15.0,val,COc1nn(C)cc1C(=O)NCC(=O)NCc1ccc(OCc2ccccc2)cc1 +490524,COc1nn(C)cc1C(=O)NCC(=O)NCc1ccc(OCc2ccccc2)cc1,409.18703,[M+H]+,20.0,val,COc1nn(C)cc1C(=O)NCC(=O)NCc1ccc(OCc2ccccc2)cc1 +490525,COc1nn(C)cc1C(=O)NCC(=O)NCc1ccc(OCc2ccccc2)cc1,409.18703,[M+H]+,60.0,val,COc1nn(C)cc1C(=O)NCC(=O)NCc1ccc(OCc2ccccc2)cc1 +490526,COc1nn(C)cc1C(=O)NCC(=O)NCc1ccc(OCc2ccccc2)cc1,409.18703,[M+H]+,20.0,val,COc1nn(C)cc1C(=O)NCC(=O)NCc1ccc(OCc2ccccc2)cc1 +490527,COc1nn(C)cc1C(=O)NCC(=O)NCc1ccc(OCc2ccccc2)cc1,409.18703,[M+H]+,15.0,val,COc1nn(C)cc1C(=O)NCC(=O)NCc1ccc(OCc2ccccc2)cc1 +490528,CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)NC2CC3CCC2C3)cc1,431.12016,[M-H]-,20.0,val,CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)NC2CC3CCC2C3)cc1 +490529,CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)NC2CC3CCC2C3)cc1,431.12016,[M-H]-,20.0,val,CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)NC2CC3CCC2C3)cc1 +490530,CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)NC2CC3CCC2C3)cc1,431.12016,[M-H]-,45.0,val,CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)NC2CC3CCC2C3)cc1 +490531,CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)NC2CC3CCC2C3)cc1,431.12016,[M-H]-,60.0,val,CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)NC2CC3CCC2C3)cc1 +490532,CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)NC2CC3CCC2C3)cc1,431.12016,[M-H]-,20.0,val,CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)NC2CC3CCC2C3)cc1 +490533,CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)NC2CC3CCC2C3)cc1,467.09684,[M+Cl]-,20.0,val,CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)NC2CC3CCC2C3)cc1 +490534,CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)NC2CC3CCC2C3)cc1,467.09684,[M+Cl]-,20.0,val,CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)NC2CC3CCC2C3)cc1 +490535,CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)NC2CC3CCC2C3)cc1,467.09684,[M+Cl]-,60.0,val,CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)NC2CC3CCC2C3)cc1 +490536,CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)NC2CC3CCC2C3)cc1,477.12564,[M+FA]-,20.0,val,CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)NC2CC3CCC2C3)cc1 +490537,CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)NC2CC3CCC2C3)cc1,477.12564,[M+FA]-,20.0,val,CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)NC2CC3CCC2C3)cc1 +490538,CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)NC2CC3CCC2C3)cc1,477.12564,[M+FA]-,60.0,val,CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)NC2CC3CCC2C3)cc1 +490539,CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)NC2CC3CCC2C3)cc1,477.12564,[M+FA]-,15.0,val,CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)NC2CC3CCC2C3)cc1 +490540,CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)NC2CC3CCC2C3)cc1,477.12564,[M+FA]-,20.0,val,CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)NC2CC3CCC2C3)cc1 +490541,CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)NC2CC3CCC2C3)cc1,477.12564,[M+FA]-,15.0,val,CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)NC2CC3CCC2C3)cc1 +490542,CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)NC2CC3CCC2C3)cc1,477.12564,[M+FA]-,60.0,val,CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)NC2CC3CCC2C3)cc1 +490543,CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)NC2CC3CCC2C3)cc1,477.12564,[M+FA]-,20.0,val,CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)NC2CC3CCC2C3)cc1 +490544,CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)NC2CC3CCC2C3)cc1,433.13472,[M+H]+,20.0,val,CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)NC2CC3CCC2C3)cc1 +490545,CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)NC2CC3CCC2C3)cc1,433.13472,[M+H]+,20.0,val,CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)NC2CC3CCC2C3)cc1 +490546,CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)NC2CC3CCC2C3)cc1,433.13472,[M+H]+,45.0,val,CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)NC2CC3CCC2C3)cc1 +490547,CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)NC2CC3CCC2C3)cc1,433.13472,[M+H]+,60.0,val,CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)NC2CC3CCC2C3)cc1 +490548,CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)NC2CC3CCC2C3)cc1,433.13472,[M+H]+,20.0,val,CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)NC2CC3CCC2C3)cc1 +490549,CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)NC2CC3CCC2C3)cc1,433.13472,[M+H]+,20.0,val,CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)NC2CC3CCC2C3)cc1 +490550,CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)NC2CC3CCC2C3)cc1,433.13472,[M+H]+,45.0,val,CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)NC2CC3CCC2C3)cc1 +490551,CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)NC2CC3CCC2C3)cc1,433.13472,[M+H]+,60.0,val,CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)NC2CC3CCC2C3)cc1 +490552,O[C@@H](CNC[C@H](O)[C@H]1CCc2c(ccc(F)c2)O1)[C@@H]1CCc2c(ccc(F)c2)O1,450.17337,[M+FA]-,20.0,val,O[C@@H](CNC[C@H](O)[C@H]1CCc2cc(F)ccc2O1)[C@@H]1CCc2cc(F)ccc2O1 +490553,O[C@@H](CNC[C@H](O)[C@H]1CCc2c(ccc(F)c2)O1)[C@@H]1CCc2c(ccc(F)c2)O1,450.17337,[M+FA]-,20.0,val,O[C@@H](CNC[C@H](O)[C@H]1CCc2cc(F)ccc2O1)[C@@H]1CCc2cc(F)ccc2O1 +490554,O[C@@H](CNC[C@H](O)[C@H]1CCc2c(ccc(F)c2)O1)[C@@H]1CCc2c(ccc(F)c2)O1,450.17337,[M+FA]-,15.0,val,O[C@@H](CNC[C@H](O)[C@H]1CCc2cc(F)ccc2O1)[C@@H]1CCc2cc(F)ccc2O1 +490555,O[C@@H](CNC[C@H](O)[C@H]1CCc2c(ccc(F)c2)O1)[C@@H]1CCc2c(ccc(F)c2)O1,450.17337,[M+FA]-,20.0,val,O[C@@H](CNC[C@H](O)[C@H]1CCc2cc(F)ccc2O1)[C@@H]1CCc2cc(F)ccc2O1 +490556,O[C@@H](CNC[C@H](O)[C@H]1CCc2c(ccc(F)c2)O1)[C@@H]1CCc2c(ccc(F)c2)O1,406.18244,[M+H]+,20.0,val,O[C@@H](CNC[C@H](O)[C@H]1CCc2cc(F)ccc2O1)[C@@H]1CCc2cc(F)ccc2O1 +490557,O[C@@H](CNC[C@H](O)[C@H]1CCc2c(ccc(F)c2)O1)[C@@H]1CCc2c(ccc(F)c2)O1,406.18244,[M+H]+,20.0,val,O[C@@H](CNC[C@H](O)[C@H]1CCc2cc(F)ccc2O1)[C@@H]1CCc2cc(F)ccc2O1 +490558,O[C@@H](CNC[C@H](O)[C@H]1CCc2c(ccc(F)c2)O1)[C@@H]1CCc2c(ccc(F)c2)O1,406.18244,[M+H]+,60.0,val,O[C@@H](CNC[C@H](O)[C@H]1CCc2cc(F)ccc2O1)[C@@H]1CCc2cc(F)ccc2O1 +490559,O[C@@H](CNC[C@H](O)[C@H]1CCc2c(ccc(F)c2)O1)[C@@H]1CCc2c(ccc(F)c2)O1,406.18244,[M+H]+,20.0,val,O[C@@H](CNC[C@H](O)[C@H]1CCc2cc(F)ccc2O1)[C@@H]1CCc2cc(F)ccc2O1 +490560,O[C@@H](CNC[C@H](O)[C@H]1CCc2c(ccc(F)c2)O1)[C@@H]1CCc2c(ccc(F)c2)O1,406.18244,[M+H]+,45.0,val,O[C@@H](CNC[C@H](O)[C@H]1CCc2cc(F)ccc2O1)[C@@H]1CCc2cc(F)ccc2O1 +490561,O[C@@H](CNC[C@H](O)[C@H]1CCc2c(ccc(F)c2)O1)[C@@H]1CCc2c(ccc(F)c2)O1,406.18244,[M+H]+,60.0,val,O[C@@H](CNC[C@H](O)[C@H]1CCc2cc(F)ccc2O1)[C@@H]1CCc2cc(F)ccc2O1 +490562,O[C@@H](CNC[C@H](O)[C@H]1CCc2c(ccc(F)c2)O1)[C@@H]1CCc2c(ccc(F)c2)O1,406.18244,[M+H]+,20.0,val,O[C@@H](CNC[C@H](O)[C@H]1CCc2cc(F)ccc2O1)[C@@H]1CCc2cc(F)ccc2O1 +490563,O[C@@H](CNC[C@H](O)[C@H]1CCc2c(ccc(F)c2)O1)[C@@H]1CCc2c(ccc(F)c2)O1,406.18244,[M+H]+,45.0,val,O[C@@H](CNC[C@H](O)[C@H]1CCc2cc(F)ccc2O1)[C@@H]1CCc2cc(F)ccc2O1 +490564,O[C@@H](CNC[C@H](O)[C@H]1CCc2c(ccc(F)c2)O1)[C@@H]1CCc2c(ccc(F)c2)O1,440.14457,[M+Cl]-,15.0,val,O[C@@H](CNC[C@H](O)[C@H]1CCc2cc(F)ccc2O1)[C@@H]1CCc2cc(F)ccc2O1 +490565,O[C@@H](CNC[C@H](O)[C@H]1CCc2c(ccc(F)c2)O1)[C@@H]1CCc2c(ccc(F)c2)O1,440.14457,[M+Cl]-,20.0,val,O[C@@H](CNC[C@H](O)[C@H]1CCc2cc(F)ccc2O1)[C@@H]1CCc2cc(F)ccc2O1 +490566,O[C@@H](CNC[C@H](O)[C@H]1CCc2c(ccc(F)c2)O1)[C@@H]1CCc2c(ccc(F)c2)O1,440.14457,[M+Cl]-,15.0,val,O[C@@H](CNC[C@H](O)[C@H]1CCc2cc(F)ccc2O1)[C@@H]1CCc2cc(F)ccc2O1 +490567,O[C@@H](CNC[C@H](O)[C@H]1CCc2c(ccc(F)c2)O1)[C@@H]1CCc2c(ccc(F)c2)O1,450.17337,[M+FA]-,20.0,val,O[C@@H](CNC[C@H](O)[C@H]1CCc2cc(F)ccc2O1)[C@@H]1CCc2cc(F)ccc2O1 +490568,O[C@@H](CNC[C@H](O)[C@H]1CCc2c(ccc(F)c2)O1)[C@@H]1CCc2c(ccc(F)c2)O1,450.17337,[M+FA]-,20.0,val,O[C@@H](CNC[C@H](O)[C@H]1CCc2cc(F)ccc2O1)[C@@H]1CCc2cc(F)ccc2O1 +490569,O[C@@H](CNC[C@H](O)[C@H]1CCc2c(ccc(F)c2)O1)[C@@H]1CCc2c(ccc(F)c2)O1,450.17337,[M+FA]-,60.0,val,O[C@@H](CNC[C@H](O)[C@H]1CCc2cc(F)ccc2O1)[C@@H]1CCc2cc(F)ccc2O1 +490570,O[C@@H](CNC[C@H](O)[C@H]1CCc2c(ccc(F)c2)O1)[C@@H]1CCc2c(ccc(F)c2)O1,450.17337,[M+FA]-,15.0,val,O[C@@H](CNC[C@H](O)[C@H]1CCc2cc(F)ccc2O1)[C@@H]1CCc2cc(F)ccc2O1 +490571,O[C@@H](CNC[C@H](O)[C@H]1CCc2c(ccc(F)c2)O1)[C@@H]1CCc2c(ccc(F)c2)O1,450.17337,[M+FA]-,20.0,val,O[C@@H](CNC[C@H](O)[C@H]1CCc2cc(F)ccc2O1)[C@@H]1CCc2cc(F)ccc2O1 +490572,O[C@@H](CNC[C@H](O)[C@H]1CCc2c(ccc(F)c2)O1)[C@@H]1CCc2c(ccc(F)c2)O1,450.17337,[M+FA]-,60.0,val,O[C@@H](CNC[C@H](O)[C@H]1CCc2cc(F)ccc2O1)[C@@H]1CCc2cc(F)ccc2O1 +490573,O[C@@H](CNC[C@H](O)[C@H]1CCc2c(ccc(F)c2)O1)[C@@H]1CCc2c(ccc(F)c2)O1,450.17337,[M+FA]-,15.0,val,O[C@@H](CNC[C@H](O)[C@H]1CCc2cc(F)ccc2O1)[C@@H]1CCc2cc(F)ccc2O1 +490574,O[C@@H](CNC[C@H](O)[C@H]1CCc2c(ccc(F)c2)O1)[C@@H]1CCc2c(ccc(F)c2)O1,450.17337,[M+FA]-,20.0,val,O[C@@H](CNC[C@H](O)[C@H]1CCc2cc(F)ccc2O1)[C@@H]1CCc2cc(F)ccc2O1 +490575,O[C@@H](CNC[C@H](O)[C@H]1CCc2c(ccc(F)c2)O1)[C@@H]1CCc2c(ccc(F)c2)O1,406.18244,[M+H]+,20.0,val,O[C@@H](CNC[C@H](O)[C@H]1CCc2cc(F)ccc2O1)[C@@H]1CCc2cc(F)ccc2O1 +490576,O[C@@H](CNC[C@H](O)[C@H]1CCc2c(ccc(F)c2)O1)[C@@H]1CCc2c(ccc(F)c2)O1,406.18244,[M+H]+,20.0,val,O[C@@H](CNC[C@H](O)[C@H]1CCc2cc(F)ccc2O1)[C@@H]1CCc2cc(F)ccc2O1 +490577,O[C@@H](CNC[C@H](O)[C@H]1CCc2c(ccc(F)c2)O1)[C@@H]1CCc2c(ccc(F)c2)O1,406.18244,[M+H]+,60.0,val,O[C@@H](CNC[C@H](O)[C@H]1CCc2cc(F)ccc2O1)[C@@H]1CCc2cc(F)ccc2O1 +490578,O[C@@H](CNC[C@H](O)[C@H]1CCc2c(ccc(F)c2)O1)[C@@H]1CCc2c(ccc(F)c2)O1,406.18244,[M+H]+,20.0,val,O[C@@H](CNC[C@H](O)[C@H]1CCc2cc(F)ccc2O1)[C@@H]1CCc2cc(F)ccc2O1 +490579,O[C@@H](CNC[C@H](O)[C@H]1CCc2c(ccc(F)c2)O1)[C@@H]1CCc2c(ccc(F)c2)O1,406.18244,[M+H]+,45.0,val,O[C@@H](CNC[C@H](O)[C@H]1CCc2cc(F)ccc2O1)[C@@H]1CCc2cc(F)ccc2O1 +490580,O[C@@H](CNC[C@H](O)[C@H]1CCc2c(ccc(F)c2)O1)[C@@H]1CCc2c(ccc(F)c2)O1,406.18244,[M+H]+,60.0,val,O[C@@H](CNC[C@H](O)[C@H]1CCc2cc(F)ccc2O1)[C@@H]1CCc2cc(F)ccc2O1 +490581,O[C@@H](CNC[C@H](O)[C@H]1CCc2c(ccc(F)c2)O1)[C@@H]1CCc2c(ccc(F)c2)O1,406.18244,[M+H]+,20.0,val,O[C@@H](CNC[C@H](O)[C@H]1CCc2cc(F)ccc2O1)[C@@H]1CCc2cc(F)ccc2O1 +490582,O[C@@H](CNC[C@H](O)[C@H]1CCc2c(ccc(F)c2)O1)[C@@H]1CCc2c(ccc(F)c2)O1,406.18244,[M+H]+,45.0,val,O[C@@H](CNC[C@H](O)[C@H]1CCc2cc(F)ccc2O1)[C@@H]1CCc2cc(F)ccc2O1 +490583,CC[C@@H](C)n1cc(C)c2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(Br)cc21,442.11356,[M-H]-,20.0,val,CC[C@@H](C)n1cc(C)c2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(Br)cc21 +490584,CC[C@@H](C)n1cc(C)c2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(Br)cc21,442.11356,[M-H]-,20.0,val,CC[C@@H](C)n1cc(C)c2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(Br)cc21 +490585,CC[C@@H](C)n1cc(C)c2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(Br)cc21,442.11356,[M-H]-,60.0,val,CC[C@@H](C)n1cc(C)c2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(Br)cc21 +490586,CC[C@@H](C)n1cc(C)c2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(Br)cc21,442.11356,[M-H]-,30.0,val,CC[C@@H](C)n1cc(C)c2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(Br)cc21 +490587,CC[C@@H](C)n1cc(C)c2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(Br)cc21,442.11356,[M-H]-,20.0,val,CC[C@@H](C)n1cc(C)c2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(Br)cc21 +490588,CC[C@@H](C)n1cc(C)c2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(Br)cc21,444.12811,[M+H]+,20.0,val,CC[C@@H](C)n1cc(C)c2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(Br)cc21 +490589,CC[C@@H](C)n1cc(C)c2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(Br)cc21,444.12811,[M+H]+,20.0,val,CC[C@@H](C)n1cc(C)c2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(Br)cc21 +490590,CC[C@@H](C)n1cc(C)c2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(Br)cc21,444.12811,[M+H]+,60.0,val,CC[C@@H](C)n1cc(C)c2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(Br)cc21 +490591,CC[C@@H](C)n1cc(C)c2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(Br)cc21,444.12811,[M+H]+,30.0,val,CC[C@@H](C)n1cc(C)c2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(Br)cc21 +490592,CC[C@@H](C)n1cc(C)c2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(Br)cc21,444.12811,[M+H]+,20.0,val,CC[C@@H](C)n1cc(C)c2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(Br)cc21 +490593,CCC(C)n1cc(C)c2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(Br)cc21,444.12811,[M+H]+,20.0,val,CCC(C)n1cc(C)c2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(Br)cc21 +490594,CCC(C)n1cc(C)c2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(Br)cc21,444.12811,[M+H]+,20.0,val,CCC(C)n1cc(C)c2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(Br)cc21 +490595,CCC(C)n1cc(C)c2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(Br)cc21,444.12811,[M+H]+,60.0,val,CCC(C)n1cc(C)c2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(Br)cc21 +490596,CCC(C)n1cc(C)c2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(Br)cc21,444.12811,[M+H]+,30.0,val,CCC(C)n1cc(C)c2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(Br)cc21 +490597,CCC(C)n1cc(C)c2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(Br)cc21,444.12811,[M+H]+,20.0,val,CCC(C)n1cc(C)c2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(Br)cc21 +490598,CC[C@@H](C)n1cc(C)c2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(Br)cc21,444.12811,[M+H]+,20.0,val,CC[C@@H](C)n1cc(C)c2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(Br)cc21 +490599,CC[C@@H](C)n1cc(C)c2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(Br)cc21,444.12811,[M+H]+,20.0,val,CC[C@@H](C)n1cc(C)c2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(Br)cc21 +490600,CC[C@@H](C)n1cc(C)c2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(Br)cc21,444.12811,[M+H]+,60.0,val,CC[C@@H](C)n1cc(C)c2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(Br)cc21 +490601,CC[C@@H](C)n1cc(C)c2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(Br)cc21,444.12811,[M+H]+,30.0,val,CC[C@@H](C)n1cc(C)c2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(Br)cc21 +490602,CC[C@@H](C)n1cc(C)c2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(Br)cc21,444.12811,[M+H]+,20.0,val,CC[C@@H](C)n1cc(C)c2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(Br)cc21 +490603,CC[C@@H](C)n1cc(C)c2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(Br)cc21,444.12811,[M+H]+,30.0,val,CC[C@@H](C)n1cc(C)c2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(Br)cc21 +490604,CC[C@@H](C)n1cc(C)c2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(Br)cc21,444.12811,[M+H]+,20.0,val,CC[C@@H](C)n1cc(C)c2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(Br)cc21 +490605,CC[C@@H](C)n1cc(C)c2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(Br)cc21,444.12811,[M+H]+,60.0,val,CC[C@@H](C)n1cc(C)c2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(Br)cc21 +490606,Cc1c(N(CC(=O)NN=C2CCCCCC2)S(=O)(=O)c2ccccc2)ccc(Cl)c1,446.13106,[M-H]-,20.0,val,Cc1cc(Cl)ccc1N(CC(=O)NN=C1CCCCCC1)S(=O)(=O)c1ccccc1 +490607,Cc1c(N(CC(=O)NN=C2CCCCCC2)S(=O)(=O)c2ccccc2)ccc(Cl)c1,446.13106,[M-H]-,20.0,val,Cc1cc(Cl)ccc1N(CC(=O)NN=C1CCCCCC1)S(=O)(=O)c1ccccc1 +490608,Cc1c(N(CC(=O)NN=C2CCCCCC2)S(=O)(=O)c2ccccc2)ccc(Cl)c1,446.13106,[M-H]-,60.0,val,Cc1cc(Cl)ccc1N(CC(=O)NN=C1CCCCCC1)S(=O)(=O)c1ccccc1 +490609,Cc1c(N(CC(=O)NN=C2CCCCCC2)S(=O)(=O)c2ccccc2)ccc(Cl)c1,446.13106,[M-H]-,30.0,val,Cc1cc(Cl)ccc1N(CC(=O)NN=C1CCCCCC1)S(=O)(=O)c1ccccc1 +490610,Cc1c(N(CC(=O)NN=C2CCCCCC2)S(=O)(=O)c2ccccc2)ccc(Cl)c1,446.13106,[M-H]-,20.0,val,Cc1cc(Cl)ccc1N(CC(=O)NN=C1CCCCCC1)S(=O)(=O)c1ccccc1 +490611,Cc1c(N(CC(=O)NN=C2CCCCCC2)S(=O)(=O)c2ccccc2)ccc(Cl)c1,448.14562,[M+H]+,20.0,val,Cc1cc(Cl)ccc1N(CC(=O)NN=C1CCCCCC1)S(=O)(=O)c1ccccc1 +490612,Cc1c(N(CC(=O)NN=C2CCCCCC2)S(=O)(=O)c2ccccc2)ccc(Cl)c1,448.14562,[M+H]+,20.0,val,Cc1cc(Cl)ccc1N(CC(=O)NN=C1CCCCCC1)S(=O)(=O)c1ccccc1 +490613,Cc1c(N(CC(=O)NN=C2CCCCCC2)S(=O)(=O)c2ccccc2)ccc(Cl)c1,448.14562,[M+H]+,60.0,val,Cc1cc(Cl)ccc1N(CC(=O)NN=C1CCCCCC1)S(=O)(=O)c1ccccc1 +490614,Cc1c(N(CC(=O)NN=C2CCCCCC2)S(=O)(=O)c2ccccc2)ccc(Cl)c1,448.14562,[M+H]+,30.0,val,Cc1cc(Cl)ccc1N(CC(=O)NN=C1CCCCCC1)S(=O)(=O)c1ccccc1 +490615,Cc1c(N(CC(=O)NN=C2CCCCCC2)S(=O)(=O)c2ccccc2)ccc(Cl)c1,448.14562,[M+H]+,20.0,val,Cc1cc(Cl)ccc1N(CC(=O)NN=C1CCCCCC1)S(=O)(=O)c1ccccc1 +490616,CC(C)(C)c1ccc(=O)n(CC2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)n1,422.20499,[M+H]+,20.0,val,CC(C)(C)c1ccc(=O)n(CC2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)n1 +490617,CC(C)(C)c1ccc(=O)n(CC2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)n1,422.20499,[M+H]+,20.0,val,CC(C)(C)c1ccc(=O)n(CC2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)n1 +490618,CC(C)(C)c1ccc(=O)n(CC2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)n1,422.20499,[M+H]+,45.0,val,CC(C)(C)c1ccc(=O)n(CC2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)n1 +490619,CC(C)(C)c1ccc(=O)n(CC2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)n1,422.20499,[M+H]+,60.0,val,CC(C)(C)c1ccc(=O)n(CC2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)n1 +490620,CC(C)(C)c1ccc(=O)n(CC2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)n1,422.20499,[M+H]+,20.0,val,CC(C)(C)c1ccc(=O)n(CC2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)n1 +490621,CC(C)(C)c1ccc(=O)n(CC2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)n1,422.20499,[M+H]+,45.0,val,CC(C)(C)c1ccc(=O)n(CC2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)n1 +490622,CC(C)(C)c1ccc(=O)n(CC2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)n1,422.20499,[M+H]+,60.0,val,CC(C)(C)c1ccc(=O)n(CC2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)n1 +490623,CC(C)(C)c1ccc(=O)n(CC2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)n1,422.20499,[M+H]+,20.0,val,CC(C)(C)c1ccc(=O)n(CC2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)n1 +490624,Cc1c(C)n(CC(O)CN2CCc3ccccc3C2)c2ccccc12,335.21179,[M+H]+,20.0,val,Cc1c(C)n(CC(O)CN2CCc3ccccc3C2)c2ccccc12 +490625,Cc1c(C)n(CC(O)CN2CCc3ccccc3C2)c2ccccc12,335.21179,[M+H]+,20.0,val,Cc1c(C)n(CC(O)CN2CCc3ccccc3C2)c2ccccc12 +490626,Cc1c(C)n(CC(O)CN2CCc3ccccc3C2)c2ccccc12,335.21179,[M+H]+,30.0,val,Cc1c(C)n(CC(O)CN2CCc3ccccc3C2)c2ccccc12 +490627,Cc1c(C)n(CC(O)CN2CCc3ccccc3C2)c2ccccc12,335.21179,[M+H]+,60.0,val,Cc1c(C)n(CC(O)CN2CCc3ccccc3C2)c2ccccc12 +490628,Cc1c(C)n(CC(O)CN2CCc3ccccc3C2)c2ccccc12,335.21179,[M+H]+,15.0,val,Cc1c(C)n(CC(O)CN2CCc3ccccc3C2)c2ccccc12 +490629,Cc1c(C)n(CC(O)CN2CCc3ccccc3C2)c2ccccc12,335.21179,[M+H]+,20.0,val,Cc1c(C)n(CC(O)CN2CCc3ccccc3C2)c2ccccc12 +490630,Cc1c(C)n(CC(O)CN2CCc3ccccc3C2)c2ccccc12,335.21179,[M+H]+,60.0,val,Cc1c(C)n(CC(O)CN2CCc3ccccc3C2)c2ccccc12 +490631,Cc1c(C)n(CC(O)CN2CCc3ccccc3C2)c2ccccc12,335.21179,[M+H]+,20.0,val,Cc1c(C)n(CC(O)CN2CCc3ccccc3C2)c2ccccc12 +490632,CN(C)CCNCc1c(OCc2ccccc2)ccc2ccccc12,335.21179,[M+H]+,20.0,val,CN(C)CCNCc1c(OCc2ccccc2)ccc2ccccc12 +490633,CN(C)CCNCc1c(OCc2ccccc2)ccc2ccccc12,335.21179,[M+H]+,20.0,val,CN(C)CCNCc1c(OCc2ccccc2)ccc2ccccc12 +490634,CN(C)CCNCc1c(OCc2ccccc2)ccc2ccccc12,335.21179,[M+H]+,60.0,val,CN(C)CCNCc1c(OCc2ccccc2)ccc2ccccc12 +490635,CN(C)CCNCc1c(OCc2ccccc2)ccc2ccccc12,335.21179,[M+H]+,15.0,val,CN(C)CCNCc1c(OCc2ccccc2)ccc2ccccc12 +490636,CN(C)CCNCc1c(OCc2ccccc2)ccc2ccccc12,335.21179,[M+H]+,20.0,val,CN(C)CCNCc1c(OCc2ccccc2)ccc2ccccc12 +490637,CN(C)CCNCc1c(OCc2ccccc2)ccc2ccccc12,335.21179,[M+H]+,60.0,val,CN(C)CCNCc1c(OCc2ccccc2)ccc2ccccc12 +490638,CN(C)CCNCc1c(OCc2ccccc2)ccc2ccccc12,335.21179,[M+H]+,20.0,val,CN(C)CCNCc1c(OCc2ccccc2)ccc2ccccc12 +490639,CN(C)CCNCc1c(OCc2ccccc2)ccc2ccccc12,335.21179,[M+H]+,15.0,val,CN(C)CCNCc1c(OCc2ccccc2)ccc2ccccc12 +490640,CN1CCC[C@@H]1Cc1c[nH]c2c1cc(CCS(=O)(=O)c1ccccc1)cc2,383.17877,[M+H]+,20.0,val,CN1CCC[C@@H]1Cc1c[nH]c2ccc(CCS(=O)(=O)c3ccccc3)cc12 +490641,CN1CCC[C@@H]1Cc1c[nH]c2c1cc(CCS(=O)(=O)c1ccccc1)cc2,383.17877,[M+H]+,20.0,val,CN1CCC[C@@H]1Cc1c[nH]c2ccc(CCS(=O)(=O)c3ccccc3)cc12 +490642,CN1CCC[C@@H]1Cc1c[nH]c2c1cc(CCS(=O)(=O)c1ccccc1)cc2,383.17877,[M+H]+,60.0,val,CN1CCC[C@@H]1Cc1c[nH]c2ccc(CCS(=O)(=O)c3ccccc3)cc12 +490643,CN1CCC[C@@H]1Cc1c[nH]c2c1cc(CCS(=O)(=O)c1ccccc1)cc2,383.17877,[M+H]+,30.0,val,CN1CCC[C@@H]1Cc1c[nH]c2ccc(CCS(=O)(=O)c3ccccc3)cc12 +490644,CN1CCC[C@@H]1Cc1c[nH]c2c1cc(CCS(=O)(=O)c1ccccc1)cc2,383.17877,[M+H]+,20.0,val,CN1CCC[C@@H]1Cc1c[nH]c2ccc(CCS(=O)(=O)c3ccccc3)cc12 +490645,CN1CCC[C@@H]1Cc1c[nH]c2c1cc(CCS(=O)(=O)c1ccccc1)cc2,383.17877,[M+H]+,60.0,val,CN1CCC[C@@H]1Cc1c[nH]c2ccc(CCS(=O)(=O)c3ccccc3)cc12 +490646,CN1CCC[C@@H]1Cc1c[nH]c2c1cc(CCS(=O)(=O)c1ccccc1)cc2,383.17877,[M+H]+,30.0,val,CN1CCC[C@@H]1Cc1c[nH]c2ccc(CCS(=O)(=O)c3ccccc3)cc12 +490647,CN1CCC[C@@H]1Cc1c[nH]c2c1cc(CCS(=O)(=O)c1ccccc1)cc2,383.17877,[M+H]+,20.0,val,CN1CCC[C@@H]1Cc1c[nH]c2ccc(CCS(=O)(=O)c3ccccc3)cc12 +490648,CN1CCC[C@@H]1Cc1c[nH]c2c1cc(CCS(=O)(=O)c1ccccc1)cc2,383.17877,[M+H]+,20.0,val,CN1CCC[C@@H]1Cc1c[nH]c2ccc(CCS(=O)(=O)c3ccccc3)cc12 +490649,CN1CCC[C@@H]1Cc1c[nH]c2c1cc(CCS(=O)(=O)c1ccccc1)cc2,383.17877,[M+H]+,20.0,val,CN1CCC[C@@H]1Cc1c[nH]c2ccc(CCS(=O)(=O)c3ccccc3)cc12 +490650,CN1CCC[C@@H]1Cc1c[nH]c2c1cc(CCS(=O)(=O)c1ccccc1)cc2,383.17877,[M+H]+,60.0,val,CN1CCC[C@@H]1Cc1c[nH]c2ccc(CCS(=O)(=O)c3ccccc3)cc12 +490651,CN1CCC[C@@H]1Cc1c[nH]c2c1cc(CCS(=O)(=O)c1ccccc1)cc2,383.17877,[M+H]+,30.0,val,CN1CCC[C@@H]1Cc1c[nH]c2ccc(CCS(=O)(=O)c3ccccc3)cc12 +490652,CN1CCC[C@@H]1Cc1c[nH]c2c1cc(CCS(=O)(=O)c1ccccc1)cc2,383.17877,[M+H]+,20.0,val,CN1CCC[C@@H]1Cc1c[nH]c2ccc(CCS(=O)(=O)c3ccccc3)cc12 +490653,CN1CCC[C@@H]1Cc1c[nH]c2c1cc(CCS(=O)(=O)c1ccccc1)cc2,383.17877,[M+H]+,60.0,val,CN1CCC[C@@H]1Cc1c[nH]c2ccc(CCS(=O)(=O)c3ccccc3)cc12 +490654,CN1CCC[C@@H]1Cc1c[nH]c2c1cc(CCS(=O)(=O)c1ccccc1)cc2,383.17877,[M+H]+,30.0,val,CN1CCC[C@@H]1Cc1c[nH]c2ccc(CCS(=O)(=O)c3ccccc3)cc12 +490655,CN1CCC[C@@H]1Cc1c[nH]c2c1cc(CCS(=O)(=O)c1ccccc1)cc2,383.17877,[M+H]+,20.0,val,CN1CCC[C@@H]1Cc1c[nH]c2ccc(CCS(=O)(=O)c3ccccc3)cc12 +490656,O=C(O)CCCCCCCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O,429.16672,[M-H]-,20.0,val,O=C(O)CCCCCCCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O +490657,O=C(O)CCCCCCCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O,429.16672,[M-H]-,20.0,val,O=C(O)CCCCCCCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O +490658,O=C(O)CCCCCCCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O,429.16672,[M-H]-,60.0,val,O=C(O)CCCCCCCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O +490659,O=C(O)CCCCCCCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O,429.16672,[M-H]-,30.0,val,O=C(O)CCCCCCCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O +490660,O=C(O)CCCCCCCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O,429.16672,[M-H]-,20.0,val,O=C(O)CCCCCCCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O +490661,O=C(O)CCCCCCCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O,429.16672,[M-H]-,60.0,val,O=C(O)CCCCCCCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O +490662,O=C(O)CCCCCCCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O,429.16672,[M-H]-,30.0,val,O=C(O)CCCCCCCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O +490663,O=C(O)CCCCCCCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O,429.16672,[M-H]-,20.0,val,O=C(O)CCCCCCCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O +490664,O=C(O)CCCCCCCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O,465.1434,[M+Cl]-,20.0,val,O=C(O)CCCCCCCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O +490665,O=C(O)CCCCCCCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O,465.1434,[M+Cl]-,20.0,val,O=C(O)CCCCCCCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O +490666,O=C(O)CCCCCCCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O,465.1434,[M+Cl]-,60.0,val,O=C(O)CCCCCCCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O +490667,O=C(O)CCCCCCCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O,465.1434,[M+Cl]-,15.0,val,O=C(O)CCCCCCCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O +490668,O=C(O)CCCCCCCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O,465.1434,[M+Cl]-,20.0,val,O=C(O)CCCCCCCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O +490669,O=C(O)CCCCCCCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O,413.17072,[M+H-H2O]+,20.0,val,O=C(O)CCCCCCCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O +490670,O=C(O)CCCCCCCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O,413.17072,[M+H-H2O]+,20.0,val,O=C(O)CCCCCCCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O +490671,O=C(O)CCCCCCCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O,413.17072,[M+H-H2O]+,30.0,val,O=C(O)CCCCCCCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O +490672,O=C(O)CCCCCCCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O,413.17072,[M+H-H2O]+,60.0,val,O=C(O)CCCCCCCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O +490673,O=C(O)CCCCCCCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O,413.17072,[M+H-H2O]+,20.0,val,O=C(O)CCCCCCCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O +490674,O=C(O)CCCCCCCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O,431.18128,[M+H]+,20.0,val,O=C(O)CCCCCCCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O +490675,O=C(O)CCCCCCCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O,431.18128,[M+H]+,20.0,val,O=C(O)CCCCCCCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O +490676,O=C(O)CCCCCCCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O,431.18128,[M+H]+,60.0,val,O=C(O)CCCCCCCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O +490677,O=C(O)CCCCCCCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O,431.18128,[M+H]+,15.0,val,O=C(O)CCCCCCCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O +490678,O=C(O)CCCCCCCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O,431.18128,[M+H]+,20.0,val,O=C(O)CCCCCCCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O +490679,COc1cc(C(=O)NCCC(=O)NC(Cc2ccccc2)C(=O)O)cc(OC)c1OC,429.16672,[M-H]-,20.0,val,COc1cc(C(=O)NCCC(=O)NC(Cc2ccccc2)C(=O)O)cc(OC)c1OC +490680,COc1cc(C(=O)NCCC(=O)NC(Cc2ccccc2)C(=O)O)cc(OC)c1OC,429.16672,[M-H]-,20.0,val,COc1cc(C(=O)NCCC(=O)NC(Cc2ccccc2)C(=O)O)cc(OC)c1OC +490681,COc1cc(C(=O)NCCC(=O)NC(Cc2ccccc2)C(=O)O)cc(OC)c1OC,429.16672,[M-H]-,60.0,val,COc1cc(C(=O)NCCC(=O)NC(Cc2ccccc2)C(=O)O)cc(OC)c1OC +490682,COc1cc(C(=O)NCCC(=O)NC(Cc2ccccc2)C(=O)O)cc(OC)c1OC,429.16672,[M-H]-,30.0,val,COc1cc(C(=O)NCCC(=O)NC(Cc2ccccc2)C(=O)O)cc(OC)c1OC +490683,COc1cc(C(=O)NCCC(=O)NC(Cc2ccccc2)C(=O)O)cc(OC)c1OC,429.16672,[M-H]-,20.0,val,COc1cc(C(=O)NCCC(=O)NC(Cc2ccccc2)C(=O)O)cc(OC)c1OC +490684,COc1cc(C(=O)NCCC(=O)NC(Cc2ccccc2)C(=O)O)cc(OC)c1OC,429.16672,[M-H]-,60.0,val,COc1cc(C(=O)NCCC(=O)NC(Cc2ccccc2)C(=O)O)cc(OC)c1OC +490685,COc1cc(C(=O)NCCC(=O)NC(Cc2ccccc2)C(=O)O)cc(OC)c1OC,429.16672,[M-H]-,30.0,val,COc1cc(C(=O)NCCC(=O)NC(Cc2ccccc2)C(=O)O)cc(OC)c1OC +490686,COc1cc(C(=O)NCCC(=O)NC(Cc2ccccc2)C(=O)O)cc(OC)c1OC,429.16672,[M-H]-,20.0,val,COc1cc(C(=O)NCCC(=O)NC(Cc2ccccc2)C(=O)O)cc(OC)c1OC +490687,COc1cc(C(=O)NCCC(=O)NC(Cc2ccccc2)C(=O)O)cc(OC)c1OC,431.18128,[M+H]+,20.0,val,COc1cc(C(=O)NCCC(=O)NC(Cc2ccccc2)C(=O)O)cc(OC)c1OC +490688,COc1cc(C(=O)NCCC(=O)NC(Cc2ccccc2)C(=O)O)cc(OC)c1OC,431.18128,[M+H]+,20.0,val,COc1cc(C(=O)NCCC(=O)NC(Cc2ccccc2)C(=O)O)cc(OC)c1OC +490689,COc1cc(C(=O)NCCC(=O)NC(Cc2ccccc2)C(=O)O)cc(OC)c1OC,431.18128,[M+H]+,60.0,val,COc1cc(C(=O)NCCC(=O)NC(Cc2ccccc2)C(=O)O)cc(OC)c1OC +490690,COc1cc(C(=O)NCCC(=O)NC(Cc2ccccc2)C(=O)O)cc(OC)c1OC,431.18128,[M+H]+,15.0,val,COc1cc(C(=O)NCCC(=O)NC(Cc2ccccc2)C(=O)O)cc(OC)c1OC +490691,COc1cc(C(=O)NCCC(=O)NC(Cc2ccccc2)C(=O)O)cc(OC)c1OC,431.18128,[M+H]+,20.0,val,COc1cc(C(=O)NCCC(=O)NC(Cc2ccccc2)C(=O)O)cc(OC)c1OC +490692,COc1cc(C(=O)NCCC(=O)NC(Cc2ccccc2)C(=O)O)cc(OC)c1OC,431.18128,[M+H]+,60.0,val,COc1cc(C(=O)NCCC(=O)NC(Cc2ccccc2)C(=O)O)cc(OC)c1OC +490693,COc1cc(C(=O)NCCC(=O)NC(Cc2ccccc2)C(=O)O)cc(OC)c1OC,431.18128,[M+H]+,15.0,val,COc1cc(C(=O)NCCC(=O)NC(Cc2ccccc2)C(=O)O)cc(OC)c1OC +490694,COc1cc(C(=O)NCCC(=O)NC(Cc2ccccc2)C(=O)O)cc(OC)c1OC,431.18128,[M+H]+,20.0,val,COc1cc(C(=O)NCCC(=O)NC(Cc2ccccc2)C(=O)O)cc(OC)c1OC +490695,Cc1ccc(N2CC(C(=O)N3CCN(c4ncnc5c4nnn5C)CC3)CC2=O)cc1C,435.22515,[M+H]+,30.0,val,Cc1ccc(N2CC(C(=O)N3CCN(c4ncnc5c4nnn5C)CC3)CC2=O)cc1C +490696,Cc1ccc(N2CC(C(=O)N3CCN(c4ncnc5c4nnn5C)CC3)CC2=O)cc1C,435.22515,[M+H]+,30.0,val,Cc1ccc(N2CC(C(=O)N3CCN(c4ncnc5c4nnn5C)CC3)CC2=O)cc1C +490697,Cc1ccc(N2CC(C(=O)N3CCN(c4ncnc5c4nnn5C)CC3)CC2=O)cc1C,435.22515,[M+H]+,20.0,val,Cc1ccc(N2CC(C(=O)N3CCN(c4ncnc5c4nnn5C)CC3)CC2=O)cc1C +490698,Cc1ccc(N2CC(C(=O)N3CCN(c4ncnc5c4nnn5C)CC3)CC2=O)cc1C,435.22515,[M+H]+,60.0,val,Cc1ccc(N2CC(C(=O)N3CCN(c4ncnc5c4nnn5C)CC3)CC2=O)cc1C +490699,Cc1ccc(N2CC(C(=O)N3CCN(c4ncnc5c4nnn5C)CC3)CC2=O)cc1C,435.22515,[M+H]+,30.0,val,Cc1ccc(N2CC(C(=O)N3CCN(c4ncnc5c4nnn5C)CC3)CC2=O)cc1C +490700,CCc1ccc(Cc2cc3c(cc2)CO[C@]32O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,387.18021,[M+H]+,20.0,val,CCc1ccc(Cc2ccc3c(c2)[C@]2(OC3)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 +490701,CCc1ccc(Cc2cc3c(cc2)CO[C@]32O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,387.18021,[M+H]+,20.0,val,CCc1ccc(Cc2ccc3c(c2)[C@]2(OC3)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 +490702,CCc1ccc(Cc2cc3c(cc2)CO[C@]32O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,387.18021,[M+H]+,60.0,val,CCc1ccc(Cc2ccc3c(c2)[C@]2(OC3)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 +490703,CCc1ccc(Cc2cc3c(cc2)CO[C@]32O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,387.18021,[M+H]+,15.0,val,CCc1ccc(Cc2ccc3c(c2)[C@]2(OC3)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 +490704,CCc1ccc(Cc2cc3c(cc2)CO[C@]32O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,387.18021,[M+H]+,20.0,val,CCc1ccc(Cc2ccc3c(c2)[C@]2(OC3)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 +490705,CCc1ccc(Cc2cc3c(cc2)CO[C@]32O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,431.17114,[M+FA]-,20.0,val,CCc1ccc(Cc2ccc3c(c2)[C@]2(OC3)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 +490706,CCc1ccc(Cc2cc3c(cc2)CO[C@]32O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,431.17114,[M+FA]-,60.0,val,CCc1ccc(Cc2ccc3c(c2)[C@]2(OC3)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 +490707,CCc1ccc(Cc2cc3c(cc2)CO[C@]32O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,431.17114,[M+FA]-,15.0,val,CCc1ccc(Cc2ccc3c(c2)[C@]2(OC3)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 +490708,CCc1ccc(Cc2cc3c(cc2)CO[C@]32O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,431.17114,[M+FA]-,20.0,val,CCc1ccc(Cc2ccc3c(c2)[C@]2(OC3)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 +490709,CCc1ccc(Cc2cc3c(cc2)CO[C@]32O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,431.17114,[M+FA]-,60.0,val,CCc1ccc(Cc2ccc3c(c2)[C@]2(OC3)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 +490710,CCc1ccc(Cc2cc3c(cc2)CO[C@]32O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,431.17114,[M+FA]-,15.0,val,CCc1ccc(Cc2ccc3c(c2)[C@]2(OC3)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 +490711,CCc1ccc(Cc2cc3c(cc2)CO[C@]32O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,431.17114,[M+FA]-,20.0,val,CCc1ccc(Cc2ccc3c(c2)[C@]2(OC3)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 +490712,CCc1ccc(Cc2cc3c(cc2)CO[C@]32O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,369.16965,[M+H-H2O]+,20.0,val,CCc1ccc(Cc2ccc3c(c2)[C@]2(OC3)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 +490713,CCc1ccc(Cc2cc3c(cc2)CO[C@]32O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,369.16965,[M+H-H2O]+,20.0,val,CCc1ccc(Cc2ccc3c(c2)[C@]2(OC3)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 +490714,CCc1ccc(Cc2cc3c(cc2)CO[C@]32O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,369.16965,[M+H-H2O]+,60.0,val,CCc1ccc(Cc2ccc3c(c2)[C@]2(OC3)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 +490715,CCc1ccc(Cc2cc3c(cc2)CO[C@]32O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,369.16965,[M+H-H2O]+,30.0,val,CCc1ccc(Cc2ccc3c(c2)[C@]2(OC3)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 +490716,CCc1ccc(Cc2cc3c(cc2)CO[C@]32O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,369.16965,[M+H-H2O]+,20.0,val,CCc1ccc(Cc2ccc3c(c2)[C@]2(OC3)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 +490717,CCc1ccc(Cc2cc3c(cc2)CO[C@]32O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,387.18021,[M+H]+,20.0,val,CCc1ccc(Cc2ccc3c(c2)[C@]2(OC3)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 +490718,CCc1ccc(Cc2cc3c(cc2)CO[C@]32O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,387.18021,[M+H]+,20.0,val,CCc1ccc(Cc2ccc3c(c2)[C@]2(OC3)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 +490719,CCc1ccc(Cc2cc3c(cc2)CO[C@]32O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,387.18021,[M+H]+,60.0,val,CCc1ccc(Cc2ccc3c(c2)[C@]2(OC3)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 +490720,CCc1ccc(Cc2cc3c(cc2)CO[C@]32O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,387.18021,[M+H]+,15.0,val,CCc1ccc(Cc2ccc3c(c2)[C@]2(OC3)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 +490721,CCc1ccc(Cc2cc3c(cc2)CO[C@]32O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,387.18021,[M+H]+,20.0,val,CCc1ccc(Cc2ccc3c(c2)[C@]2(OC3)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 +490722,COc1cc(OC)c2C(=O)CC(c3ccccc3)Oc2c1CC(O)C(C)(C)O,387.18021,[M+H]+,20.0,val,COc1cc(OC)c2c(c1CC(O)C(C)(C)O)OC(c1ccccc1)CC2=O +490723,COc1cc(OC)c2C(=O)CC(c3ccccc3)Oc2c1CC(O)C(C)(C)O,387.18021,[M+H]+,20.0,val,COc1cc(OC)c2c(c1CC(O)C(C)(C)O)OC(c1ccccc1)CC2=O +490724,COc1cc(OC)c2C(=O)CC(c3ccccc3)Oc2c1CC(O)C(C)(C)O,387.18021,[M+H]+,60.0,val,COc1cc(OC)c2c(c1CC(O)C(C)(C)O)OC(c1ccccc1)CC2=O +490725,COc1cc(OC)c2C(=O)CC(c3ccccc3)Oc2c1CC(O)C(C)(C)O,387.18021,[M+H]+,20.0,val,COc1cc(OC)c2c(c1CC(O)C(C)(C)O)OC(c1ccccc1)CC2=O +490726,COc1cc(OC)c2C(=O)CC(c3ccccc3)Oc2c1CC(O)C(C)(C)O,387.18021,[M+H]+,45.0,val,COc1cc(OC)c2c(c1CC(O)C(C)(C)O)OC(c1ccccc1)CC2=O +490727,COc1cc(OC)c2C(=O)CC(c3ccccc3)Oc2c1CC(O)C(C)(C)O,387.18021,[M+H]+,60.0,val,COc1cc(OC)c2c(c1CC(O)C(C)(C)O)OC(c1ccccc1)CC2=O +490728,COc1cc(OC)c2C(=O)CC(c3ccccc3)Oc2c1CC(O)C(C)(C)O,387.18021,[M+H]+,20.0,val,COc1cc(OC)c2c(c1CC(O)C(C)(C)O)OC(c1ccccc1)CC2=O +490729,COc1cc(OC)c2C(=O)CC(c3ccccc3)Oc2c1CC(O)C(C)(C)O,387.18021,[M+H]+,45.0,val,COc1cc(OC)c2c(c1CC(O)C(C)(C)O)OC(c1ccccc1)CC2=O +490730,COc1c(OC(C)Cc2cc(OC)c(OC)c(OC)c2)ccc(/C=C/C=O)c1,387.18021,[M+H]+,20.0,val,COc1cc(/C=C/C=O)ccc1OC(C)Cc1cc(OC)c(OC)c(OC)c1 +490731,COc1c(OC(C)Cc2cc(OC)c(OC)c(OC)c2)ccc(/C=C/C=O)c1,387.18021,[M+H]+,20.0,val,COc1cc(/C=C/C=O)ccc1OC(C)Cc1cc(OC)c(OC)c(OC)c1 +490732,COc1c(OC(C)Cc2cc(OC)c(OC)c(OC)c2)ccc(/C=C/C=O)c1,387.18021,[M+H]+,60.0,val,COc1cc(/C=C/C=O)ccc1OC(C)Cc1cc(OC)c(OC)c(OC)c1 +490733,COc1c(OC(C)Cc2cc(OC)c(OC)c(OC)c2)ccc(/C=C/C=O)c1,387.18021,[M+H]+,15.0,val,COc1cc(/C=C/C=O)ccc1OC(C)Cc1cc(OC)c(OC)c(OC)c1 +490734,COc1c(OC(C)Cc2cc(OC)c(OC)c(OC)c2)ccc(/C=C/C=O)c1,387.18021,[M+H]+,20.0,val,COc1cc(/C=C/C=O)ccc1OC(C)Cc1cc(OC)c(OC)c(OC)c1 +490735,Cc1cc(OCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c(C(C)C)cc1Br,493.08021,[M-H]-,45.0,val,Cc1cc(OCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c(C(C)C)cc1Br +490736,Cc1cc(OCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c(C(C)C)cc1Br,493.08021,[M-H]-,45.0,val,Cc1cc(OCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c(C(C)C)cc1Br +490737,Cc1cc(OCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c(C(C)C)cc1Br,493.08021,[M-H]-,45.0,val,Cc1cc(OCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c(C(C)C)cc1Br +490738,Cc1cc(OCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c(C(C)C)cc1Br,493.08021,[M-H]-,20.0,val,Cc1cc(OCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c(C(C)C)cc1Br +490739,Cc1cc(OCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c(C(C)C)cc1Br,493.08021,[M-H]-,60.0,val,Cc1cc(OCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c(C(C)C)cc1Br +490740,Cc1cc(OCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c(C(C)C)cc1Br,529.05689,[M+Cl]-,20.0,val,Cc1cc(OCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c(C(C)C)cc1Br +490741,Cc1cc(OCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c(C(C)C)cc1Br,529.05689,[M+Cl]-,20.0,val,Cc1cc(OCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c(C(C)C)cc1Br +490742,Cc1cc(OCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c(C(C)C)cc1Br,529.05689,[M+Cl]-,60.0,val,Cc1cc(OCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c(C(C)C)cc1Br +490743,Cc1cc(OCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c(C(C)C)cc1Br,529.05689,[M+Cl]-,20.0,val,Cc1cc(OCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c(C(C)C)cc1Br +490744,O=C(O[C@H]1[C@@H]2C[C@@H]3OC[C@](O)([C@@H]1Cl)[C@H]2C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O3)c1cc(O)c(O)cc1,533.10674,[M-H]-,20.0,val,O=C(O[C@H]1[C@@H]2C[C@@H]3OC[C@](O)([C@@H]1Cl)[C@H]2C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O3)c1ccc(O)c(O)c1 +490745,O=C(O[C@H]1[C@@H]2C[C@@H]3OC[C@](O)([C@@H]1Cl)[C@H]2C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O3)c1cc(O)c(O)cc1,533.10674,[M-H]-,20.0,val,O=C(O[C@H]1[C@@H]2C[C@@H]3OC[C@](O)([C@@H]1Cl)[C@H]2C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O3)c1ccc(O)c(O)c1 +490746,O=C(O[C@H]1[C@@H]2C[C@@H]3OC[C@](O)([C@@H]1Cl)[C@H]2C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O3)c1cc(O)c(O)cc1,533.10674,[M-H]-,60.0,val,O=C(O[C@H]1[C@@H]2C[C@@H]3OC[C@](O)([C@@H]1Cl)[C@H]2C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O3)c1ccc(O)c(O)c1 +490747,O=C(O[C@H]1[C@@H]2C[C@@H]3OC[C@](O)([C@@H]1Cl)[C@H]2C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O3)c1cc(O)c(O)cc1,533.10674,[M-H]-,20.0,val,O=C(O[C@H]1[C@@H]2C[C@@H]3OC[C@](O)([C@@H]1Cl)[C@H]2C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O3)c1ccc(O)c(O)c1 +490748,O=C(O[C@H]1[C@@H]2C[C@@H]3OC[C@](O)([C@@H]1Cl)[C@H]2C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O3)c1cc(O)c(O)cc1,533.10674,[M-H]-,45.0,val,O=C(O[C@H]1[C@@H]2C[C@@H]3OC[C@](O)([C@@H]1Cl)[C@H]2C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O3)c1ccc(O)c(O)c1 +490749,O=C(O[C@H]1[C@@H]2C[C@@H]3OC[C@](O)([C@@H]1Cl)[C@H]2C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O3)c1cc(O)c(O)cc1,579.11222,[M+FA]-,20.0,val,O=C(O[C@H]1[C@@H]2C[C@@H]3OC[C@](O)([C@@H]1Cl)[C@H]2C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O3)c1ccc(O)c(O)c1 +490750,O=C(O[C@H]1[C@@H]2C[C@@H]3OC[C@](O)([C@@H]1Cl)[C@H]2C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O3)c1cc(O)c(O)cc1,579.11222,[M+FA]-,20.0,val,O=C(O[C@H]1[C@@H]2C[C@@H]3OC[C@](O)([C@@H]1Cl)[C@H]2C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O3)c1ccc(O)c(O)c1 +490751,O=C(O[C@H]1[C@@H]2C[C@@H]3OC[C@](O)([C@@H]1Cl)[C@H]2C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O3)c1cc(O)c(O)cc1,579.11222,[M+FA]-,60.0,val,O=C(O[C@H]1[C@@H]2C[C@@H]3OC[C@](O)([C@@H]1Cl)[C@H]2C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O3)c1ccc(O)c(O)c1 +490752,CCOc1ccc(Cc2c(Cl)ccc(C3(OC)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1,473.11393,[M+Cl]-,20.0,val,CCOc1ccc(Cc2cc(C3(OC)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1 +490753,CCOc1ccc(Cc2c(Cl)ccc(C3(OC)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1,473.11393,[M+Cl]-,20.0,val,CCOc1ccc(Cc2cc(C3(OC)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1 +490754,CCOc1ccc(Cc2c(Cl)ccc(C3(OC)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1,483.14273,[M+FA]-,20.0,val,CCOc1ccc(Cc2cc(C3(OC)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1 +490755,CCOc1ccc(Cc2c(Cl)ccc(C3(OC)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1,483.14273,[M+FA]-,20.0,val,CCOc1ccc(Cc2cc(C3(OC)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1 +490756,CCOc1ccc(Cc2c(Cl)ccc(C3(OC)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1,483.14273,[M+FA]-,60.0,val,CCOc1ccc(Cc2cc(C3(OC)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1 +490757,CCOc1ccc(Cc2c(Cl)ccc(C3(OC)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1,483.14273,[M+FA]-,15.0,val,CCOc1ccc(Cc2cc(C3(OC)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1 +490758,CCOc1ccc(Cc2c(Cl)ccc(C3(OC)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1,483.14273,[M+FA]-,20.0,val,CCOc1ccc(Cc2cc(C3(OC)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1 +490759,CCOc1ccc(Cc2c(Cl)ccc(C3(OC)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1,483.14273,[M+FA]-,60.0,val,CCOc1ccc(Cc2cc(C3(OC)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1 +490760,CCOc1ccc(Cc2c(Cl)ccc(C3(OC)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1,483.14273,[M+FA]-,15.0,val,CCOc1ccc(Cc2cc(C3(OC)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1 +490761,CCOc1ccc(Cc2c(Cl)ccc(C3(OC)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1,483.14273,[M+FA]-,20.0,val,CCOc1ccc(Cc2cc(C3(OC)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1 +490762,CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2(O)C(OC)O1,439.15181,[M+H]+,20.0,val,CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2(O)C(OC)O1 +490763,CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2(O)C(OC)O1,439.15181,[M+H]+,20.0,val,CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2(O)C(OC)O1 +490764,CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2(O)C(OC)O1,439.15181,[M+H]+,60.0,val,CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2(O)C(OC)O1 +490765,CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2(O)C(OC)O1,439.15181,[M+H]+,15.0,val,CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2(O)C(OC)O1 +490766,CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2(O)C(OC)O1,439.15181,[M+H]+,20.0,val,CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2(O)C(OC)O1 +490767,CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2(O)C(OC)O1,439.15181,[M+H]+,60.0,val,CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2(O)C(OC)O1 +490768,CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2(O)C(OC)O1,439.15181,[M+H]+,15.0,val,CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2(O)C(OC)O1 +490769,CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2(O)C(OC)O1,439.15181,[M+H]+,20.0,val,CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2(O)C(OC)O1 +490770,CCOc1ccc(Cc2cc(C3(OC)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1,483.14273,[M+FA]-,20.0,val,CCOc1ccc(Cc2cc(C3(OC)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1 +490771,CCOc1ccc(Cc2cc(C3(OC)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1,483.14273,[M+FA]-,20.0,val,CCOc1ccc(Cc2cc(C3(OC)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1 +490772,CCOc1ccc(Cc2cc(C3(OC)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1,483.14273,[M+FA]-,60.0,val,CCOc1ccc(Cc2cc(C3(OC)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1 +490773,CCOc1ccc(Cc2cc(C3(OC)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1,483.14273,[M+FA]-,15.0,val,CCOc1ccc(Cc2cc(C3(OC)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1 +490774,CCOc1ccc(Cc2cc(C3(OC)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1,483.14273,[M+FA]-,20.0,val,CCOc1ccc(Cc2cc(C3(OC)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1 +490775,CCOc1ccc(Cc2cc(C3(OC)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1,483.14273,[M+FA]-,20.0,val,CCOc1ccc(Cc2cc(C3(OC)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1 +490776,CCOc1ccc(Cc2cc(C3(OC)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1,483.14273,[M+FA]-,15.0,val,CCOc1ccc(Cc2cc(C3(OC)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1 +490777,CCOc1ccc(Cc2cc(C3(OC)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1,483.14273,[M+FA]-,60.0,val,CCOc1ccc(Cc2cc(C3(OC)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1 +490778,Cc1nc2c(C(=O)NC3CCCN(c4ncnc(N5CCOCC5)c4)C3)cccc2[nH]1,420.21535,[M-H]-,20.0,val,Cc1nc2c(C(=O)NC3CCCN(c4cc(N5CCOCC5)ncn4)C3)cccc2[nH]1 +490779,Cc1nc2c(C(=O)NC3CCCN(c4ncnc(N5CCOCC5)c4)C3)cccc2[nH]1,420.21535,[M-H]-,20.0,val,Cc1nc2c(C(=O)NC3CCCN(c4cc(N5CCOCC5)ncn4)C3)cccc2[nH]1 +490780,Cc1nc2c(C(=O)NC3CCCN(c4ncnc(N5CCOCC5)c4)C3)cccc2[nH]1,420.21535,[M-H]-,60.0,val,Cc1nc2c(C(=O)NC3CCCN(c4cc(N5CCOCC5)ncn4)C3)cccc2[nH]1 +490781,Cc1nc2c(C(=O)NC3CCCN(c4ncnc(N5CCOCC5)c4)C3)cccc2[nH]1,420.21535,[M-H]-,20.0,val,Cc1nc2c(C(=O)NC3CCCN(c4cc(N5CCOCC5)ncn4)C3)cccc2[nH]1 +490782,Cc1nc2c(C(=O)NC3CCCN(c4ncnc(N5CCOCC5)c4)C3)cccc2[nH]1,420.21535,[M-H]-,60.0,val,Cc1nc2c(C(=O)NC3CCCN(c4cc(N5CCOCC5)ncn4)C3)cccc2[nH]1 +490783,Cc1nc2c(C(=O)NC3CCCN(c4ncnc(N5CCOCC5)c4)C3)cccc2[nH]1,420.21535,[M-H]-,20.0,val,Cc1nc2c(C(=O)NC3CCCN(c4cc(N5CCOCC5)ncn4)C3)cccc2[nH]1 +490784,Cc1nc2c(C(=O)NC3CCCN(c4ncnc(N5CCOCC5)c4)C3)cccc2[nH]1,456.19202,[M+Cl]-,20.0,val,Cc1nc2c(C(=O)NC3CCCN(c4cc(N5CCOCC5)ncn4)C3)cccc2[nH]1 +490785,Cc1nc2c(C(=O)NC3CCCN(c4ncnc(N5CCOCC5)c4)C3)cccc2[nH]1,456.19202,[M+Cl]-,20.0,val,Cc1nc2c(C(=O)NC3CCCN(c4cc(N5CCOCC5)ncn4)C3)cccc2[nH]1 +490786,Cc1nc2c(C(=O)NC3CCCN(c4ncnc(N5CCOCC5)c4)C3)cccc2[nH]1,456.19202,[M+Cl]-,60.0,val,Cc1nc2c(C(=O)NC3CCCN(c4cc(N5CCOCC5)ncn4)C3)cccc2[nH]1 +490787,Cc1nc2c(C(=O)NC3CCCN(c4ncnc(N5CCOCC5)c4)C3)cccc2[nH]1,456.19202,[M+Cl]-,15.0,val,Cc1nc2c(C(=O)NC3CCCN(c4cc(N5CCOCC5)ncn4)C3)cccc2[nH]1 +490788,Cc1nc2c(C(=O)NC3CCCN(c4ncnc(N5CCOCC5)c4)C3)cccc2[nH]1,456.19202,[M+Cl]-,20.0,val,Cc1nc2c(C(=O)NC3CCCN(c4cc(N5CCOCC5)ncn4)C3)cccc2[nH]1 +490789,Cc1nc2c(C(=O)NC3CCCN(c4ncnc(N5CCOCC5)c4)C3)cccc2[nH]1,422.2299,[M+H]+,20.0,val,Cc1nc2c(C(=O)NC3CCCN(c4cc(N5CCOCC5)ncn4)C3)cccc2[nH]1 +490790,Cc1nc2c(C(=O)NC3CCCN(c4ncnc(N5CCOCC5)c4)C3)cccc2[nH]1,422.2299,[M+H]+,20.0,val,Cc1nc2c(C(=O)NC3CCCN(c4cc(N5CCOCC5)ncn4)C3)cccc2[nH]1 +490791,Cc1nc2c(C(=O)NC3CCCN(c4ncnc(N5CCOCC5)c4)C3)cccc2[nH]1,422.2299,[M+H]+,60.0,val,Cc1nc2c(C(=O)NC3CCCN(c4cc(N5CCOCC5)ncn4)C3)cccc2[nH]1 +490792,Cc1nc2c(C(=O)NC3CCCN(c4ncnc(N5CCOCC5)c4)C3)cccc2[nH]1,422.2299,[M+H]+,20.0,val,Cc1nc2c(C(=O)NC3CCCN(c4cc(N5CCOCC5)ncn4)C3)cccc2[nH]1 +490793,Cc1nc2c(C(=O)NC3CCCN(c4ncnc(N5CCOCC5)c4)C3)cccc2[nH]1,422.2299,[M+H]+,45.0,val,Cc1nc2c(C(=O)NC3CCCN(c4cc(N5CCOCC5)ncn4)C3)cccc2[nH]1 +490794,Cc1nc2c(C(=O)NC3CCCN(c4ncnc(N5CCOCC5)c4)C3)cccc2[nH]1,422.2299,[M+H]+,60.0,val,Cc1nc2c(C(=O)NC3CCCN(c4cc(N5CCOCC5)ncn4)C3)cccc2[nH]1 +490795,Cc1nc2c(C(=O)NC3CCCN(c4ncnc(N5CCOCC5)c4)C3)cccc2[nH]1,422.2299,[M+H]+,20.0,val,Cc1nc2c(C(=O)NC3CCCN(c4cc(N5CCOCC5)ncn4)C3)cccc2[nH]1 +490796,Cc1nc2c(C(=O)NC3CCCN(c4ncnc(N5CCOCC5)c4)C3)cccc2[nH]1,422.2299,[M+H]+,45.0,val,Cc1nc2c(C(=O)NC3CCCN(c4cc(N5CCOCC5)ncn4)C3)cccc2[nH]1 +490797,CCc1ccc(C(C)NS(=O)(=O)c2cc3c(s2)CCN(C(=O)C2CCC2)C3)cc1,431.14686,[M-H]-,20.0,val,CCc1ccc(C(C)NS(=O)(=O)c2cc3c(s2)CCN(C(=O)C2CCC2)C3)cc1 +490798,CCc1ccc(C(C)NS(=O)(=O)c2cc3c(s2)CCN(C(=O)C2CCC2)C3)cc1,431.14686,[M-H]-,20.0,val,CCc1ccc(C(C)NS(=O)(=O)c2cc3c(s2)CCN(C(=O)C2CCC2)C3)cc1 +490799,CCc1ccc(C(C)NS(=O)(=O)c2cc3c(s2)CCN(C(=O)C2CCC2)C3)cc1,431.14686,[M-H]-,45.0,val,CCc1ccc(C(C)NS(=O)(=O)c2cc3c(s2)CCN(C(=O)C2CCC2)C3)cc1 +490800,CCc1ccc(C(C)NS(=O)(=O)c2cc3c(s2)CCN(C(=O)C2CCC2)C3)cc1,431.14686,[M-H]-,60.0,val,CCc1ccc(C(C)NS(=O)(=O)c2cc3c(s2)CCN(C(=O)C2CCC2)C3)cc1 +490801,CCc1ccc(C(C)NS(=O)(=O)c2cc3c(s2)CCN(C(=O)C2CCC2)C3)cc1,431.14686,[M-H]-,20.0,val,CCc1ccc(C(C)NS(=O)(=O)c2cc3c(s2)CCN(C(=O)C2CCC2)C3)cc1 +490802,CCc1ccc(C(C)NS(=O)(=O)c2cc3c(s2)CCN(C(=O)C2CCC2)C3)cc1,431.14686,[M-H]-,60.0,val,CCc1ccc(C(C)NS(=O)(=O)c2cc3c(s2)CCN(C(=O)C2CCC2)C3)cc1 +490803,CCc1ccc(C(C)NS(=O)(=O)c2cc3c(s2)CCN(C(=O)C2CCC2)C3)cc1,431.14686,[M-H]-,45.0,val,CCc1ccc(C(C)NS(=O)(=O)c2cc3c(s2)CCN(C(=O)C2CCC2)C3)cc1 +490804,CCc1ccc(C(C)NS(=O)(=O)c2cc3c(s2)CCN(C(=O)C2CCC2)C3)cc1,431.14686,[M-H]-,20.0,val,CCc1ccc(C(C)NS(=O)(=O)c2cc3c(s2)CCN(C(=O)C2CCC2)C3)cc1 +490805,CCc1ccc(C(C)NS(=O)(=O)c2cc3c(s2)CCN(C(=O)C2CCC2)C3)cc1,477.15234,[M+FA]-,20.0,val,CCc1ccc(C(C)NS(=O)(=O)c2cc3c(s2)CCN(C(=O)C2CCC2)C3)cc1 +490806,CCc1ccc(C(C)NS(=O)(=O)c2cc3c(s2)CCN(C(=O)C2CCC2)C3)cc1,477.15234,[M+FA]-,20.0,val,CCc1ccc(C(C)NS(=O)(=O)c2cc3c(s2)CCN(C(=O)C2CCC2)C3)cc1 +490807,CCc1ccc(C(C)NS(=O)(=O)c2cc3c(s2)CCN(C(=O)C2CCC2)C3)cc1,477.15234,[M+FA]-,60.0,val,CCc1ccc(C(C)NS(=O)(=O)c2cc3c(s2)CCN(C(=O)C2CCC2)C3)cc1 +490808,CCc1ccc(C(C)NS(=O)(=O)c2cc3c(s2)CCN(C(=O)C2CCC2)C3)cc1,477.15234,[M+FA]-,30.0,val,CCc1ccc(C(C)NS(=O)(=O)c2cc3c(s2)CCN(C(=O)C2CCC2)C3)cc1 +490809,CCc1ccc(C(C)NS(=O)(=O)c2cc3c(s2)CCN(C(=O)C2CCC2)C3)cc1,477.15234,[M+FA]-,20.0,val,CCc1ccc(C(C)NS(=O)(=O)c2cc3c(s2)CCN(C(=O)C2CCC2)C3)cc1 +490810,CCc1ccc(C(C)NS(=O)(=O)c2cc3c(s2)CCN(C(=O)C2CCC2)C3)cc1,433.16141,[M+H]+,20.0,val,CCc1ccc(C(C)NS(=O)(=O)c2cc3c(s2)CCN(C(=O)C2CCC2)C3)cc1 +490811,CCc1ccc(C(C)NS(=O)(=O)c2cc3c(s2)CCN(C(=O)C2CCC2)C3)cc1,433.16141,[M+H]+,20.0,val,CCc1ccc(C(C)NS(=O)(=O)c2cc3c(s2)CCN(C(=O)C2CCC2)C3)cc1 +490812,CCc1ccc(C(C)NS(=O)(=O)c2cc3c(s2)CCN(C(=O)C2CCC2)C3)cc1,433.16141,[M+H]+,60.0,val,CCc1ccc(C(C)NS(=O)(=O)c2cc3c(s2)CCN(C(=O)C2CCC2)C3)cc1 +490813,CCc1ccc(C(C)NS(=O)(=O)c2cc3c(s2)CCN(C(=O)C2CCC2)C3)cc1,433.16141,[M+H]+,30.0,val,CCc1ccc(C(C)NS(=O)(=O)c2cc3c(s2)CCN(C(=O)C2CCC2)C3)cc1 +490814,CCc1ccc(C(C)NS(=O)(=O)c2cc3c(s2)CCN(C(=O)C2CCC2)C3)cc1,433.16141,[M+H]+,20.0,val,CCc1ccc(C(C)NS(=O)(=O)c2cc3c(s2)CCN(C(=O)C2CCC2)C3)cc1 +490815,CCc1ccc(C(C)NS(=O)(=O)c2cc3c(s2)CCN(C(=O)C2CCC2)C3)cc1,433.16141,[M+H]+,30.0,val,CCc1ccc(C(C)NS(=O)(=O)c2cc3c(s2)CCN(C(=O)C2CCC2)C3)cc1 +490816,CCc1ccc(C(C)NS(=O)(=O)c2cc3c(s2)CCN(C(=O)C2CCC2)C3)cc1,433.16141,[M+H]+,60.0,val,CCc1ccc(C(C)NS(=O)(=O)c2cc3c(s2)CCN(C(=O)C2CCC2)C3)cc1 +490817,CCc1ccc(C(C)NS(=O)(=O)c2cc3c(s2)CCN(C(=O)C2CCC2)C3)cc1,433.16141,[M+H]+,20.0,val,CCc1ccc(C(C)NS(=O)(=O)c2cc3c(s2)CCN(C(=O)C2CCC2)C3)cc1 +490818,CC[C@H]1CN2CC[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC,385.21218,[M+H]+,20.0,val,CC[C@H]1CN2CC[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC +490819,CC[C@H]1CN2CC[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC,385.21218,[M+H]+,20.0,val,CC[C@H]1CN2CC[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC +490820,CC[C@H]1CN2CC[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC,385.21218,[M+H]+,60.0,val,CC[C@H]1CN2CC[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC +490821,CC[C@H]1CN2CC[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC,385.21218,[M+H]+,20.0,val,CC[C@H]1CN2CC[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC +490822,CC[C@H]1CN2CC[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC,385.21218,[M+H]+,45.0,val,CC[C@H]1CN2CC[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC +490823,CC[C@H]1CN2CC[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC,385.21218,[M+H]+,60.0,val,CC[C@H]1CN2CC[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC +490824,CC[C@H]1CN2CC[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC,385.21218,[M+H]+,20.0,val,CC[C@H]1CN2CC[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC +490825,CC[C@H]1CN2CC[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC,385.21218,[M+H]+,45.0,val,CC[C@H]1CN2CC[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC +490826,CC[C@H]1CN2CC[C@]3(C(=O)Nc4ccccc43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC,385.21218,[M+H]+,20.0,val,CC[C@H]1CN2CC[C@]3(C(=O)Nc4ccccc43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC +490827,CC[C@H]1CN2CC[C@]3(C(=O)Nc4ccccc43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC,385.21218,[M+H]+,20.0,val,CC[C@H]1CN2CC[C@]3(C(=O)Nc4ccccc43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC +490828,CC[C@H]1CN2CC[C@]3(C(=O)Nc4ccccc43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC,385.21218,[M+H]+,60.0,val,CC[C@H]1CN2CC[C@]3(C(=O)Nc4ccccc43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC +490829,CC[C@H]1CN2CC[C@]3(C(=O)Nc4ccccc43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC,385.21218,[M+H]+,20.0,val,CC[C@H]1CN2CC[C@]3(C(=O)Nc4ccccc43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC +490830,CC[C@H]1CN2CC[C@]3(C(=O)Nc4ccccc43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC,385.21218,[M+H]+,45.0,val,CC[C@H]1CN2CC[C@]3(C(=O)Nc4ccccc43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC +490831,CC[C@H]1CN2CC[C@]3(C(=O)Nc4ccccc43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC,385.21218,[M+H]+,60.0,val,CC[C@H]1CN2CC[C@]3(C(=O)Nc4ccccc43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC +490832,CC[C@H]1CN2CC[C@]3(C(=O)Nc4ccccc43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC,385.21218,[M+H]+,20.0,val,CC[C@H]1CN2CC[C@]3(C(=O)Nc4ccccc43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC +490833,CC[C@H]1CN2CC[C@]3(C(=O)Nc4ccccc43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC,385.21218,[M+H]+,45.0,val,CC[C@H]1CN2CC[C@]3(C(=O)Nc4ccccc43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC +490834,CC[C@@H]1CN2CC[C@]3(C(=O)Nc4ccccc43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC,385.21218,[M+H]+,20.0,val,CC[C@@H]1CN2CC[C@]3(C(=O)Nc4ccccc43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC +490835,CC[C@@H]1CN2CC[C@]3(C(=O)Nc4ccccc43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC,385.21218,[M+H]+,20.0,val,CC[C@@H]1CN2CC[C@]3(C(=O)Nc4ccccc43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC +490836,CC[C@@H]1CN2CC[C@]3(C(=O)Nc4ccccc43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC,385.21218,[M+H]+,60.0,val,CC[C@@H]1CN2CC[C@]3(C(=O)Nc4ccccc43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC +490837,CC[C@@H]1CN2CC[C@]3(C(=O)Nc4ccccc43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC,385.21218,[M+H]+,20.0,val,CC[C@@H]1CN2CC[C@]3(C(=O)Nc4ccccc43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC +490838,CC[C@@H]1CN2CC[C@]3(C(=O)Nc4ccccc43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC,385.21218,[M+H]+,45.0,val,CC[C@@H]1CN2CC[C@]3(C(=O)Nc4ccccc43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC +490839,CC[C@@H]1CN2CC[C@]3(C(=O)Nc4ccccc43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC,385.21218,[M+H]+,60.0,val,CC[C@@H]1CN2CC[C@]3(C(=O)Nc4ccccc43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC +490840,CC[C@@H]1CN2CC[C@]3(C(=O)Nc4ccccc43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC,385.21218,[M+H]+,45.0,val,CC[C@@H]1CN2CC[C@]3(C(=O)Nc4ccccc43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC +490841,CC[C@@H]1CN2CC[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC,385.21218,[M+H]+,20.0,val,CC[C@@H]1CN2CC[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC +490842,CC[C@@H]1CN2CC[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC,385.21218,[M+H]+,20.0,val,CC[C@@H]1CN2CC[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC +490843,CC[C@@H]1CN2CC[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC,385.21218,[M+H]+,60.0,val,CC[C@@H]1CN2CC[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC +490844,CC[C@@H]1CN2CC[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC,385.21218,[M+H]+,20.0,val,CC[C@@H]1CN2CC[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC +490845,CC[C@@H]1CN2CC[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC,385.21218,[M+H]+,45.0,val,CC[C@@H]1CN2CC[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC +490846,CC[C@@H]1CN2CC[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC,385.21218,[M+H]+,60.0,val,CC[C@@H]1CN2CC[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC +490847,CC[C@@H]1CN2CC[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC,385.21218,[M+H]+,20.0,val,CC[C@@H]1CN2CC[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC +490848,CC[C@@H]1CN2CC[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC,385.21218,[M+H]+,45.0,val,CC[C@@H]1CN2CC[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC +490849,CCOc1cc(NC(=O)C(C)(C)C)c(OCC)cc1NC(=O)c1ccccc1,385.21218,[M+H]+,20.0,val,CCOc1cc(NC(=O)C(C)(C)C)c(OCC)cc1NC(=O)c1ccccc1 +490850,CCOc1cc(NC(=O)C(C)(C)C)c(OCC)cc1NC(=O)c1ccccc1,385.21218,[M+H]+,20.0,val,CCOc1cc(NC(=O)C(C)(C)C)c(OCC)cc1NC(=O)c1ccccc1 +490851,CCOc1cc(NC(=O)C(C)(C)C)c(OCC)cc1NC(=O)c1ccccc1,385.21218,[M+H]+,60.0,val,CCOc1cc(NC(=O)C(C)(C)C)c(OCC)cc1NC(=O)c1ccccc1 +490852,CCOc1cc(NC(=O)C(C)(C)C)c(OCC)cc1NC(=O)c1ccccc1,385.21218,[M+H]+,30.0,val,CCOc1cc(NC(=O)C(C)(C)C)c(OCC)cc1NC(=O)c1ccccc1 +490853,CCOc1cc(NC(=O)C(C)(C)C)c(OCC)cc1NC(=O)c1ccccc1,385.21218,[M+H]+,20.0,val,CCOc1cc(NC(=O)C(C)(C)C)c(OCC)cc1NC(=O)c1ccccc1 +490854,CCOc1cc(NC(=O)C(C)(C)C)c(OCC)cc1NC(=O)c1ccccc1,385.21218,[M+H]+,60.0,val,CCOc1cc(NC(=O)C(C)(C)C)c(OCC)cc1NC(=O)c1ccccc1 +490855,CCOc1cc(NC(=O)C(C)(C)C)c(OCC)cc1NC(=O)c1ccccc1,385.21218,[M+H]+,30.0,val,CCOc1cc(NC(=O)C(C)(C)C)c(OCC)cc1NC(=O)c1ccccc1 +490856,CCOc1cc(NC(=O)C(C)(C)C)c(OCC)cc1NC(=O)c1ccccc1,385.21218,[M+H]+,20.0,val,CCOc1cc(NC(=O)C(C)(C)C)c(OCC)cc1NC(=O)c1ccccc1 +490857,COc1cccc(C(=O)NCCCN2CCOC(c3ccccc3)C2)c1OC,385.21218,[M+H]+,20.0,val,COc1cccc(C(=O)NCCCN2CCOC(c3ccccc3)C2)c1OC +490858,COc1cccc(C(=O)NCCCN2CCOC(c3ccccc3)C2)c1OC,385.21218,[M+H]+,20.0,val,COc1cccc(C(=O)NCCCN2CCOC(c3ccccc3)C2)c1OC +490859,COc1cccc(C(=O)NCCCN2CCOC(c3ccccc3)C2)c1OC,385.21218,[M+H]+,30.0,val,COc1cccc(C(=O)NCCCN2CCOC(c3ccccc3)C2)c1OC +490860,COc1cccc(C(=O)NCCCN2CCOC(c3ccccc3)C2)c1OC,385.21218,[M+H]+,60.0,val,COc1cccc(C(=O)NCCCN2CCOC(c3ccccc3)C2)c1OC +490861,COc1cccc(C(=O)NCCCN2CCOC(c3ccccc3)C2)c1OC,385.21218,[M+H]+,20.0,val,COc1cccc(C(=O)NCCCN2CCOC(c3ccccc3)C2)c1OC +490862,COc1cccc(C(=O)NCCCN2CCOC(c3ccccc3)C2)c1OC,385.21218,[M+H]+,45.0,val,COc1cccc(C(=O)NCCCN2CCOC(c3ccccc3)C2)c1OC +490863,COc1cccc(C(=O)NCCCN2CCOC(c3ccccc3)C2)c1OC,385.21218,[M+H]+,60.0,val,COc1cccc(C(=O)NCCCN2CCOC(c3ccccc3)C2)c1OC +490864,COc1cccc(C(=O)NCCCN2CCOC(c3ccccc3)C2)c1OC,385.21218,[M+H]+,20.0,val,COc1cccc(C(=O)NCCCN2CCOC(c3ccccc3)C2)c1OC +490865,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@]2(C)[C@@]1(O)C(=O)CO,401.19696,[M+FA]-,20.0,val,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@]2(C)[C@@]1(O)C(=O)CO +490866,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@]2(C)[C@@]1(O)C(=O)CO,401.19696,[M+FA]-,20.0,val,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@]2(C)[C@@]1(O)C(=O)CO +490867,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@]2(C)[C@@]1(O)C(=O)CO,401.19696,[M+FA]-,60.0,val,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@]2(C)[C@@]1(O)C(=O)CO +490868,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@]2(C)[C@@]1(O)C(=O)CO,401.19696,[M+FA]-,15.0,val,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@]2(C)[C@@]1(O)C(=O)CO +490869,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@]2(C)[C@@]1(O)C(=O)CO,401.19696,[M+FA]-,20.0,val,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@]2(C)[C@@]1(O)C(=O)CO +490870,COc1cc(CCc2ccc(OCC=C(C)C)cc2)cc(OC)c1OC,357.20603,[M+H]+,20.0,val,COc1cc(CCc2ccc(OCC=C(C)C)cc2)cc(OC)c1OC +490871,COc1cc(CCc2ccc(OCC=C(C)C)cc2)cc(OC)c1OC,357.20603,[M+H]+,20.0,val,COc1cc(CCc2ccc(OCC=C(C)C)cc2)cc(OC)c1OC +490872,COc1cc(CCc2ccc(OCC=C(C)C)cc2)cc(OC)c1OC,357.20603,[M+H]+,60.0,val,COc1cc(CCc2ccc(OCC=C(C)C)cc2)cc(OC)c1OC +490873,COc1cc(CCc2ccc(OCC=C(C)C)cc2)cc(OC)c1OC,357.20603,[M+H]+,15.0,val,COc1cc(CCc2ccc(OCC=C(C)C)cc2)cc(OC)c1OC +490874,COc1cc(CCc2ccc(OCC=C(C)C)cc2)cc(OC)c1OC,357.20603,[M+H]+,20.0,val,COc1cc(CCc2ccc(OCC=C(C)C)cc2)cc(OC)c1OC +490875,COc1cc(CCc2ccc(OCC=C(C)C)cc2)cc(OC)c1OC,357.20603,[M+H]+,60.0,val,COc1cc(CCc2ccc(OCC=C(C)C)cc2)cc(OC)c1OC +490876,COc1cc(CCc2ccc(OCC=C(C)C)cc2)cc(OC)c1OC,357.20603,[M+H]+,15.0,val,COc1cc(CCc2ccc(OCC=C(C)C)cc2)cc(OC)c1OC +490877,COc1cc(CCc2ccc(OCC=C(C)C)cc2)cc(OC)c1OC,357.20603,[M+H]+,20.0,val,COc1cc(CCc2ccc(OCC=C(C)C)cc2)cc(OC)c1OC +490878,COc1cc(CCc2ccc(OCC=C(C)C)cc2)cc(OC)c1OC,374.23258,[M+NH4]+,20.0,val,COc1cc(CCc2ccc(OCC=C(C)C)cc2)cc(OC)c1OC +490879,COc1cc(CCc2ccc(OCC=C(C)C)cc2)cc(OC)c1OC,374.23258,[M+NH4]+,20.0,val,COc1cc(CCc2ccc(OCC=C(C)C)cc2)cc(OC)c1OC +490880,COc1cc(CCc2ccc(OCC=C(C)C)cc2)cc(OC)c1OC,374.23258,[M+NH4]+,60.0,val,COc1cc(CCc2ccc(OCC=C(C)C)cc2)cc(OC)c1OC +490881,COc1cc(CCc2ccc(OCC=C(C)C)cc2)cc(OC)c1OC,374.23258,[M+NH4]+,30.0,val,COc1cc(CCc2ccc(OCC=C(C)C)cc2)cc(OC)c1OC +490882,COc1cc(CCc2ccc(OCC=C(C)C)cc2)cc(OC)c1OC,374.23258,[M+NH4]+,20.0,val,COc1cc(CCc2ccc(OCC=C(C)C)cc2)cc(OC)c1OC +490883,CC(=O)OC[C@@]12[C@H](O)C[C@@H](C)[C@]3(C[C@@H](c4cocc4)OC3=O)[C@H]1C[C@H](O)C[C@]21CO1,465.17662,[M+FA]-,20.0,val,CC(=O)OC[C@@]12[C@H](O)C[C@@H](C)[C@]3(C[C@@H](c4ccoc4)OC3=O)[C@H]1C[C@H](O)C[C@]21CO1 +490884,CC(=O)OC[C@@]12[C@H](O)C[C@@H](C)[C@]3(C[C@@H](c4cocc4)OC3=O)[C@H]1C[C@H](O)C[C@]21CO1,465.17662,[M+FA]-,60.0,val,CC(=O)OC[C@@]12[C@H](O)C[C@@H](C)[C@]3(C[C@@H](c4ccoc4)OC3=O)[C@H]1C[C@H](O)C[C@]21CO1 +490885,CC(=O)OC[C@@]12[C@H](O)C[C@@H](C)[C@]3(C[C@@H](c4cocc4)OC3=O)[C@H]1C[C@H](O)C[C@]21CO1,465.17662,[M+FA]-,15.0,val,CC(=O)OC[C@@]12[C@H](O)C[C@@H](C)[C@]3(C[C@@H](c4ccoc4)OC3=O)[C@H]1C[C@H](O)C[C@]21CO1 +490886,CC(=O)OC[C@@]12[C@H](O)C[C@@H](C)[C@]3(C[C@@H](c4cocc4)OC3=O)[C@H]1C[C@H](O)C[C@]21CO1,465.17662,[M+FA]-,20.0,val,CC(=O)OC[C@@]12[C@H](O)C[C@@H](C)[C@]3(C[C@@H](c4ccoc4)OC3=O)[C@H]1C[C@H](O)C[C@]21CO1 +490887,C=C1C(=O)O[C@@H]2C=C(C)[C@@H](OC(C)=O)C/C=C(\C)C[C@@H](OC(=O)/C(=C/CO)CO)[C@@H]12,465.17662,[M+FA]-,20.0,val,C=C1C(=O)O[C@@H]2C=C(C)[C@@H](OC(C)=O)C/C=C(\C)C[C@@H](OC(=O)/C(=C/CO)CO)[C@@H]12 +490888,C=C1C(=O)O[C@@H]2C=C(C)[C@@H](OC(C)=O)C/C=C(\C)C[C@@H](OC(=O)/C(=C/CO)CO)[C@@H]12,465.17662,[M+FA]-,20.0,val,C=C1C(=O)O[C@@H]2C=C(C)[C@@H](OC(C)=O)C/C=C(\C)C[C@@H](OC(=O)/C(=C/CO)CO)[C@@H]12 +490889,C=C1C(=O)O[C@@H]2C=C(C)[C@@H](OC(C)=O)C/C=C(\C)C[C@@H](OC(=O)/C(=C/CO)CO)[C@@H]12,465.17662,[M+FA]-,60.0,val,C=C1C(=O)O[C@@H]2C=C(C)[C@@H](OC(C)=O)C/C=C(\C)C[C@@H](OC(=O)/C(=C/CO)CO)[C@@H]12 +490890,C=C1C(=O)O[C@@H]2C=C(C)[C@@H](OC(C)=O)C/C=C(\C)C[C@@H](OC(=O)/C(=C/CO)CO)[C@@H]12,465.17662,[M+FA]-,15.0,val,C=C1C(=O)O[C@@H]2C=C(C)[C@@H](OC(C)=O)C/C=C(\C)C[C@@H](OC(=O)/C(=C/CO)CO)[C@@H]12 +490891,C=C1C(=O)O[C@@H]2C=C(C)[C@@H](OC(C)=O)C/C=C(\C)C[C@@H](OC(=O)/C(=C/CO)CO)[C@@H]12,465.17662,[M+FA]-,20.0,val,C=C1C(=O)O[C@@H]2C=C(C)[C@@H](OC(C)=O)C/C=C(\C)C[C@@H](OC(=O)/C(=C/CO)CO)[C@@H]12 +490892,CC(=O)OC[C@@]12[C@H](O)C[C@@H](C)[C@]3(C[C@@H](c4cocc4)OC3=O)[C@H]1C[C@H](O)C[C@]21CO1,438.21224,[M+NH4]+,20.0,val,CC(=O)OC[C@@]12[C@H](O)C[C@@H](C)[C@]3(C[C@@H](c4ccoc4)OC3=O)[C@H]1C[C@H](O)C[C@]21CO1 +490893,CC(=O)OC[C@@]12[C@H](O)C[C@@H](C)[C@]3(C[C@@H](c4cocc4)OC3=O)[C@H]1C[C@H](O)C[C@]21CO1,438.21224,[M+NH4]+,20.0,val,CC(=O)OC[C@@]12[C@H](O)C[C@@H](C)[C@]3(C[C@@H](c4ccoc4)OC3=O)[C@H]1C[C@H](O)C[C@]21CO1 +490894,CC(=O)OC[C@@]12[C@H](O)C[C@@H](C)[C@]3(C[C@@H](c4cocc4)OC3=O)[C@H]1C[C@H](O)C[C@]21CO1,438.21224,[M+NH4]+,60.0,val,CC(=O)OC[C@@]12[C@H](O)C[C@@H](C)[C@]3(C[C@@H](c4ccoc4)OC3=O)[C@H]1C[C@H](O)C[C@]21CO1 +490895,CC(=O)OC[C@@]12[C@H](O)C[C@@H](C)[C@]3(C[C@@H](c4cocc4)OC3=O)[C@H]1C[C@H](O)C[C@]21CO1,438.21224,[M+NH4]+,15.0,val,CC(=O)OC[C@@]12[C@H](O)C[C@@H](C)[C@]3(C[C@@H](c4ccoc4)OC3=O)[C@H]1C[C@H](O)C[C@]21CO1 +490896,CC(=O)OC[C@@]12[C@H](O)C[C@@H](C)[C@]3(C[C@@H](c4cocc4)OC3=O)[C@H]1C[C@H](O)C[C@]21CO1,438.21224,[M+NH4]+,20.0,val,CC(=O)OC[C@@]12[C@H](O)C[C@@H](C)[C@]3(C[C@@H](c4ccoc4)OC3=O)[C@H]1C[C@H](O)C[C@]21CO1 +490897,C=C1C(=O)O[C@@H]2C=C(C)[C@@H](OC(C)=O)C/C=C(\C)C[C@@H](OC(=O)/C(=C/CO)CO)[C@@H]12,403.17513,[M+H-H2O]+,20.0,val,C=C1C(=O)O[C@@H]2C=C(C)[C@@H](OC(C)=O)C/C=C(\C)C[C@@H](OC(=O)/C(=C/CO)CO)[C@@H]12 +490898,C=C1C(=O)O[C@@H]2C=C(C)[C@@H](OC(C)=O)C/C=C(\C)C[C@@H](OC(=O)/C(=C/CO)CO)[C@@H]12,403.17513,[M+H-H2O]+,20.0,val,C=C1C(=O)O[C@@H]2C=C(C)[C@@H](OC(C)=O)C/C=C(\C)C[C@@H](OC(=O)/C(=C/CO)CO)[C@@H]12 +490899,C=C1C(=O)O[C@@H]2C=C(C)[C@@H](OC(C)=O)C/C=C(\C)C[C@@H](OC(=O)/C(=C/CO)CO)[C@@H]12,403.17513,[M+H-H2O]+,60.0,val,C=C1C(=O)O[C@@H]2C=C(C)[C@@H](OC(C)=O)C/C=C(\C)C[C@@H](OC(=O)/C(=C/CO)CO)[C@@H]12 +490900,C=C1C(=O)O[C@@H]2C=C(C)[C@@H](OC(C)=O)C/C=C(\C)C[C@@H](OC(=O)/C(=C/CO)CO)[C@@H]12,403.17513,[M+H-H2O]+,30.0,val,C=C1C(=O)O[C@@H]2C=C(C)[C@@H](OC(C)=O)C/C=C(\C)C[C@@H](OC(=O)/C(=C/CO)CO)[C@@H]12 +490901,C=C1C(=O)O[C@@H]2C=C(C)[C@@H](OC(C)=O)C/C=C(\C)C[C@@H](OC(=O)/C(=C/CO)CO)[C@@H]12,403.17513,[M+H-H2O]+,20.0,val,C=C1C(=O)O[C@@H]2C=C(C)[C@@H](OC(C)=O)C/C=C(\C)C[C@@H](OC(=O)/C(=C/CO)CO)[C@@H]12 +490902,C=C1C(=O)O[C@@H]2C=C(C)[C@@H](OC(C)=O)C/C=C(\C)C[C@@H](OC(=O)/C(=C/CO)CO)[C@@H]12,403.17513,[M+H-H2O]+,60.0,val,C=C1C(=O)O[C@@H]2C=C(C)[C@@H](OC(C)=O)C/C=C(\C)C[C@@H](OC(=O)/C(=C/CO)CO)[C@@H]12 +490903,C=C1C(=O)O[C@@H]2C=C(C)[C@@H](OC(C)=O)C/C=C(\C)C[C@@H](OC(=O)/C(=C/CO)CO)[C@@H]12,403.17513,[M+H-H2O]+,30.0,val,C=C1C(=O)O[C@@H]2C=C(C)[C@@H](OC(C)=O)C/C=C(\C)C[C@@H](OC(=O)/C(=C/CO)CO)[C@@H]12 +490904,C=C1C(=O)O[C@@H]2C=C(C)[C@@H](OC(C)=O)C/C=C(\C)C[C@@H](OC(=O)/C(=C/CO)CO)[C@@H]12,403.17513,[M+H-H2O]+,20.0,val,C=C1C(=O)O[C@@H]2C=C(C)[C@@H](OC(C)=O)C/C=C(\C)C[C@@H](OC(=O)/C(=C/CO)CO)[C@@H]12 +490905,C=C1C(=O)O[C@@H]2C=C(C)[C@@H](OC(C)=O)C/C=C(\C)C[C@@H](OC(=O)/C(=C/CO)CO)[C@@H]12,438.21224,[M+NH4]+,20.0,val,C=C1C(=O)O[C@@H]2C=C(C)[C@@H](OC(C)=O)C/C=C(\C)C[C@@H](OC(=O)/C(=C/CO)CO)[C@@H]12 +490906,C=C1C(=O)O[C@@H]2C=C(C)[C@@H](OC(C)=O)C/C=C(\C)C[C@@H](OC(=O)/C(=C/CO)CO)[C@@H]12,438.21224,[M+NH4]+,20.0,val,C=C1C(=O)O[C@@H]2C=C(C)[C@@H](OC(C)=O)C/C=C(\C)C[C@@H](OC(=O)/C(=C/CO)CO)[C@@H]12 +490907,C=C1C(=O)O[C@@H]2C=C(C)[C@@H](OC(C)=O)C/C=C(\C)C[C@@H](OC(=O)/C(=C/CO)CO)[C@@H]12,438.21224,[M+NH4]+,60.0,val,C=C1C(=O)O[C@@H]2C=C(C)[C@@H](OC(C)=O)C/C=C(\C)C[C@@H](OC(=O)/C(=C/CO)CO)[C@@H]12 +490908,C=C1C(=O)O[C@@H]2C=C(C)[C@@H](OC(C)=O)C/C=C(\C)C[C@@H](OC(=O)/C(=C/CO)CO)[C@@H]12,438.21224,[M+NH4]+,15.0,val,C=C1C(=O)O[C@@H]2C=C(C)[C@@H](OC(C)=O)C/C=C(\C)C[C@@H](OC(=O)/C(=C/CO)CO)[C@@H]12 +490909,C=C1C(=O)O[C@@H]2C=C(C)[C@@H](OC(C)=O)C/C=C(\C)C[C@@H](OC(=O)/C(=C/CO)CO)[C@@H]12,438.21224,[M+NH4]+,20.0,val,C=C1C(=O)O[C@@H]2C=C(C)[C@@H](OC(C)=O)C/C=C(\C)C[C@@H](OC(=O)/C(=C/CO)CO)[C@@H]12 +490910,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,427.1693,[M+Cl]-,20.0,val,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO +490911,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,427.1693,[M+Cl]-,20.0,val,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO +490912,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,437.1981,[M+FA]-,20.0,val,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO +490913,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,437.1981,[M+FA]-,20.0,val,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO +490914,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,437.1981,[M+FA]-,60.0,val,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO +490915,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,437.1981,[M+FA]-,30.0,val,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO +490916,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,437.1981,[M+FA]-,20.0,val,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO +490917,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,437.1981,[M+FA]-,20.0,val,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO +490918,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,437.1981,[M+FA]-,20.0,val,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO +490919,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,437.1981,[M+FA]-,60.0,val,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO +490920,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,437.1981,[M+FA]-,15.0,val,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO +490921,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,437.1981,[M+FA]-,20.0,val,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO +490922,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,437.1981,[M+FA]-,60.0,val,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO +490923,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,437.1981,[M+FA]-,15.0,val,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO +490924,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,437.1981,[M+FA]-,20.0,val,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO +490925,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,393.20718,[M+H]+,20.0,val,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO +490926,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,393.20718,[M+H]+,20.0,val,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO +490927,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,393.20718,[M+H]+,60.0,val,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO +490928,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,393.20718,[M+H]+,15.0,val,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO +490929,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,393.20718,[M+H]+,20.0,val,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO +490930,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,393.20718,[M+H]+,20.0,val,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO +490931,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,393.20718,[M+H]+,20.0,val,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO +490932,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,393.20718,[M+H]+,60.0,val,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO +490933,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,393.20718,[M+H]+,15.0,val,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO +490934,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,393.20718,[M+H]+,20.0,val,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO +490935,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,427.1693,[M+Cl]-,20.0,val,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO +490936,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,427.1693,[M+Cl]-,20.0,val,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO +490937,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,427.1693,[M+Cl]-,60.0,val,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO +490938,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,427.1693,[M+Cl]-,30.0,val,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO +490939,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,427.1693,[M+Cl]-,20.0,val,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO +490940,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,427.1693,[M+Cl]-,60.0,val,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO +490941,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,427.1693,[M+Cl]-,30.0,val,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO +490942,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,427.1693,[M+Cl]-,20.0,val,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO +490943,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,437.1981,[M+FA]-,20.0,val,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO +490944,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,437.1981,[M+FA]-,20.0,val,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO +490945,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,437.1981,[M+FA]-,60.0,val,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO +490946,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,437.1981,[M+FA]-,30.0,val,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO +490947,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,437.1981,[M+FA]-,20.0,val,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO +490948,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,437.1981,[M+FA]-,60.0,val,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO +490949,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,437.1981,[M+FA]-,30.0,val,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO +490950,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,437.1981,[M+FA]-,20.0,val,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO +490951,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,427.1693,[M+Cl]-,20.0,val,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO +490952,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,427.1693,[M+Cl]-,20.0,val,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO +490953,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,427.1693,[M+Cl]-,30.0,val,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO +490954,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,427.1693,[M+Cl]-,20.0,val,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO +490955,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,437.1981,[M+FA]-,20.0,val,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO +490956,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,437.1981,[M+FA]-,20.0,val,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO +490957,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,437.1981,[M+FA]-,60.0,val,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO +490958,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,437.1981,[M+FA]-,30.0,val,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO +490959,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,437.1981,[M+FA]-,20.0,val,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO +490960,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,437.1981,[M+FA]-,60.0,val,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO +490961,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,437.1981,[M+FA]-,30.0,val,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO +490962,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,437.1981,[M+FA]-,20.0,val,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO +490963,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,393.20718,[M+H]+,20.0,val,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO +490964,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,393.20718,[M+H]+,20.0,val,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO +490965,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,393.20718,[M+H]+,60.0,val,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO +490966,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,393.20718,[M+H]+,15.0,val,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO +490967,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,393.20718,[M+H]+,20.0,val,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO +490968,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,393.20718,[M+H]+,20.0,val,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO +490969,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,393.20718,[M+H]+,20.0,val,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO +490970,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,393.20718,[M+H]+,15.0,val,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO +490971,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,393.20718,[M+H]+,60.0,val,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO +490972,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,393.20718,[M+H]+,30.0,val,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO +490973,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,393.20718,[M+H]+,20.0,val,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO +490974,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,393.20718,[M+H]+,60.0,val,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO +490975,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,393.20718,[M+H]+,20.0,val,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO +490976,O=C(C[S+]([O-])Cc1ccco1)NC/C=C\COc1cc(CN2CCCCC2)ccn1,432.19515,[M+H]+,20.0,val,O=C(C[S+]([O-])Cc1ccco1)NC/C=C\COc1cc(CN2CCCCC2)ccn1 +490977,O=C(C[S+]([O-])Cc1ccco1)NC/C=C\COc1cc(CN2CCCCC2)ccn1,432.19515,[M+H]+,20.0,val,O=C(C[S+]([O-])Cc1ccco1)NC/C=C\COc1cc(CN2CCCCC2)ccn1 +490978,O=C(C[S+]([O-])Cc1ccco1)NC/C=C\COc1cc(CN2CCCCC2)ccn1,432.19515,[M+H]+,60.0,val,O=C(C[S+]([O-])Cc1ccco1)NC/C=C\COc1cc(CN2CCCCC2)ccn1 +490979,O=C(C[S+]([O-])Cc1ccco1)NC/C=C\COc1cc(CN2CCCCC2)ccn1,432.19515,[M+H]+,30.0,val,O=C(C[S+]([O-])Cc1ccco1)NC/C=C\COc1cc(CN2CCCCC2)ccn1 +490980,O=C(C[S+]([O-])Cc1ccco1)NC/C=C\COc1cc(CN2CCCCC2)ccn1,432.19515,[M+H]+,20.0,val,O=C(C[S+]([O-])Cc1ccco1)NC/C=C\COc1cc(CN2CCCCC2)ccn1 +490981,O=C(C[S+]([O-])Cc1ccco1)NC/C=C\COc1cc(CN2CCCCC2)ccn1,432.19515,[M+H]+,60.0,val,O=C(C[S+]([O-])Cc1ccco1)NC/C=C\COc1cc(CN2CCCCC2)ccn1 +490982,O=C(C[S+]([O-])Cc1ccco1)NC/C=C\COc1cc(CN2CCCCC2)ccn1,432.19515,[M+H]+,30.0,val,O=C(C[S+]([O-])Cc1ccco1)NC/C=C\COc1cc(CN2CCCCC2)ccn1 +490983,O=C(C[S+]([O-])Cc1ccco1)NC/C=C\COc1cc(CN2CCCCC2)ccn1,432.19515,[M+H]+,20.0,val,O=C(C[S+]([O-])Cc1ccco1)NC/C=C\COc1cc(CN2CCCCC2)ccn1 +490984,O=C(C[S+]([O-])Cc1ccco1)NC/C=C\COc1cc(CN2CCCCC2)ccn1,432.19515,[M+H]+,20.0,val,O=C(C[S+]([O-])Cc1ccco1)NC/C=C\COc1cc(CN2CCCCC2)ccn1 +490985,O=C(C[S+]([O-])Cc1ccco1)NC/C=C\COc1cc(CN2CCCCC2)ccn1,432.19515,[M+H]+,20.0,val,O=C(C[S+]([O-])Cc1ccco1)NC/C=C\COc1cc(CN2CCCCC2)ccn1 +490986,O=C(C[S+]([O-])Cc1ccco1)NC/C=C\COc1cc(CN2CCCCC2)ccn1,432.19515,[M+H]+,60.0,val,O=C(C[S+]([O-])Cc1ccco1)NC/C=C\COc1cc(CN2CCCCC2)ccn1 +490987,O=C(C[S+]([O-])Cc1ccco1)NC/C=C\COc1cc(CN2CCCCC2)ccn1,432.19515,[M+H]+,30.0,val,O=C(C[S+]([O-])Cc1ccco1)NC/C=C\COc1cc(CN2CCCCC2)ccn1 +490988,O=C(C[S+]([O-])Cc1ccco1)NC/C=C\COc1cc(CN2CCCCC2)ccn1,432.19515,[M+H]+,20.0,val,O=C(C[S+]([O-])Cc1ccco1)NC/C=C\COc1cc(CN2CCCCC2)ccn1 +490989,O=C(C[S+]([O-])Cc1ccco1)NC/C=C\COc1cc(CN2CCCCC2)ccn1,432.19515,[M+H]+,60.0,val,O=C(C[S+]([O-])Cc1ccco1)NC/C=C\COc1cc(CN2CCCCC2)ccn1 +490990,O=C(C[S+]([O-])Cc1ccco1)NC/C=C\COc1cc(CN2CCCCC2)ccn1,432.19515,[M+H]+,30.0,val,O=C(C[S+]([O-])Cc1ccco1)NC/C=C\COc1cc(CN2CCCCC2)ccn1 +490991,O=C(C[S+]([O-])Cc1ccco1)NC/C=C\COc1cc(CN2CCCCC2)ccn1,432.19515,[M+H]+,20.0,val,O=C(C[S+]([O-])Cc1ccco1)NC/C=C\COc1cc(CN2CCCCC2)ccn1 +490992,COC1(CNC(=O)NC(c2ccccc2)c2ccccc2)CCN(S(C)(=O)=O)CC1,476.18608,[M+FA]-,20.0,val,COC1(CNC(=O)NC(c2ccccc2)c2ccccc2)CCN(S(C)(=O)=O)CC1 +490993,COC1(CNC(=O)NC(c2ccccc2)c2ccccc2)CCN(S(C)(=O)=O)CC1,476.18608,[M+FA]-,20.0,val,COC1(CNC(=O)NC(c2ccccc2)c2ccccc2)CCN(S(C)(=O)=O)CC1 +490994,COC1(CNC(=O)NC(c2ccccc2)c2ccccc2)CCN(S(C)(=O)=O)CC1,476.18608,[M+FA]-,30.0,val,COC1(CNC(=O)NC(c2ccccc2)c2ccccc2)CCN(S(C)(=O)=O)CC1 +490995,COC1(CNC(=O)NC(c2ccccc2)c2ccccc2)CCN(S(C)(=O)=O)CC1,476.18608,[M+FA]-,60.0,val,COC1(CNC(=O)NC(c2ccccc2)c2ccccc2)CCN(S(C)(=O)=O)CC1 +490996,COC1(CNC(=O)NC(c2ccccc2)c2ccccc2)CCN(S(C)(=O)=O)CC1,476.18608,[M+FA]-,15.0,val,COC1(CNC(=O)NC(c2ccccc2)c2ccccc2)CCN(S(C)(=O)=O)CC1 +490997,COC1(CNC(=O)NC(c2ccccc2)c2ccccc2)CCN(S(C)(=O)=O)CC1,476.18608,[M+FA]-,20.0,val,COC1(CNC(=O)NC(c2ccccc2)c2ccccc2)CCN(S(C)(=O)=O)CC1 +490998,COC1(CNC(=O)NC(c2ccccc2)c2ccccc2)CCN(S(C)(=O)=O)CC1,476.18608,[M+FA]-,60.0,val,COC1(CNC(=O)NC(c2ccccc2)c2ccccc2)CCN(S(C)(=O)=O)CC1 +490999,COC1(CNC(=O)NC(c2ccccc2)c2ccccc2)CCN(S(C)(=O)=O)CC1,476.18608,[M+FA]-,20.0,val,COC1(CNC(=O)NC(c2ccccc2)c2ccccc2)CCN(S(C)(=O)=O)CC1 +491000,COC1(CNC(=O)NC(c2ccccc2)c2ccccc2)CCN(S(C)(=O)=O)CC1,432.19515,[M+H]+,20.0,val,COC1(CNC(=O)NC(c2ccccc2)c2ccccc2)CCN(S(C)(=O)=O)CC1 +491001,COC1(CNC(=O)NC(c2ccccc2)c2ccccc2)CCN(S(C)(=O)=O)CC1,432.19515,[M+H]+,20.0,val,COC1(CNC(=O)NC(c2ccccc2)c2ccccc2)CCN(S(C)(=O)=O)CC1 +491002,COC1(CNC(=O)NC(c2ccccc2)c2ccccc2)CCN(S(C)(=O)=O)CC1,432.19515,[M+H]+,60.0,val,COC1(CNC(=O)NC(c2ccccc2)c2ccccc2)CCN(S(C)(=O)=O)CC1 +491003,COC1(CNC(=O)NC(c2ccccc2)c2ccccc2)CCN(S(C)(=O)=O)CC1,432.19515,[M+H]+,15.0,val,COC1(CNC(=O)NC(c2ccccc2)c2ccccc2)CCN(S(C)(=O)=O)CC1 +491004,COC1(CNC(=O)NC(c2ccccc2)c2ccccc2)CCN(S(C)(=O)=O)CC1,432.19515,[M+H]+,20.0,val,COC1(CNC(=O)NC(c2ccccc2)c2ccccc2)CCN(S(C)(=O)=O)CC1 +491005,COC1(CNC(=O)NC(c2ccccc2)c2ccccc2)CCN(S(C)(=O)=O)CC1,432.19515,[M+H]+,60.0,val,COC1(CNC(=O)NC(c2ccccc2)c2ccccc2)CCN(S(C)(=O)=O)CC1 +491006,COC1(CNC(=O)NC(c2ccccc2)c2ccccc2)CCN(S(C)(=O)=O)CC1,432.19515,[M+H]+,20.0,val,COC1(CNC(=O)NC(c2ccccc2)c2ccccc2)CCN(S(C)(=O)=O)CC1 +491007,COC1(CNC(=O)NC(c2ccccc2)c2ccccc2)CCN(S(C)(=O)=O)CC1,432.19515,[M+H]+,15.0,val,COC1(CNC(=O)NC(c2ccccc2)c2ccccc2)CCN(S(C)(=O)=O)CC1 +491008,Cc1ccc([C@H](N=C2NS(=O)(=O)N=C2Nc2c(O)c(C(=O)N(C)C)c(C)cc2)C(C)(C)C)o1,474.18166,[M-H]-,20.0,val,Cc1ccc([C@H](N=C2NS(=O)(=O)N=C2Nc2ccc(C)c(C(=O)N(C)C)c2O)C(C)(C)C)o1 +491009,Cc1ccc([C@H](N=C2NS(=O)(=O)N=C2Nc2c(O)c(C(=O)N(C)C)c(C)cc2)C(C)(C)C)o1,474.18166,[M-H]-,20.0,val,Cc1ccc([C@H](N=C2NS(=O)(=O)N=C2Nc2ccc(C)c(C(=O)N(C)C)c2O)C(C)(C)C)o1 +491010,Cc1ccc([C@H](N=C2NS(=O)(=O)N=C2Nc2c(O)c(C(=O)N(C)C)c(C)cc2)C(C)(C)C)o1,474.18166,[M-H]-,60.0,val,Cc1ccc([C@H](N=C2NS(=O)(=O)N=C2Nc2ccc(C)c(C(=O)N(C)C)c2O)C(C)(C)C)o1 +491011,Cc1ccc([C@H](N=C2NS(=O)(=O)N=C2Nc2c(O)c(C(=O)N(C)C)c(C)cc2)C(C)(C)C)o1,474.18166,[M-H]-,20.0,val,Cc1ccc([C@H](N=C2NS(=O)(=O)N=C2Nc2ccc(C)c(C(=O)N(C)C)c2O)C(C)(C)C)o1 +491012,Cc1ccc([C@H](N=C2NS(=O)(=O)N=C2Nc2c(O)c(C(=O)N(C)C)c(C)cc2)C(C)(C)C)o1,474.18166,[M-H]-,45.0,val,Cc1ccc([C@H](N=C2NS(=O)(=O)N=C2Nc2ccc(C)c(C(=O)N(C)C)c2O)C(C)(C)C)o1 +491013,Cc1ccc([C@H](N=C2NS(=O)(=O)N=C2Nc2c(O)c(C(=O)N(C)C)c(C)cc2)C(C)(C)C)o1,474.18166,[M-H]-,60.0,val,Cc1ccc([C@H](N=C2NS(=O)(=O)N=C2Nc2ccc(C)c(C(=O)N(C)C)c2O)C(C)(C)C)o1 +491014,Cc1ccc([C@H](N=C2NS(=O)(=O)N=C2Nc2c(O)c(C(=O)N(C)C)c(C)cc2)C(C)(C)C)o1,474.18166,[M-H]-,20.0,val,Cc1ccc([C@H](N=C2NS(=O)(=O)N=C2Nc2ccc(C)c(C(=O)N(C)C)c2O)C(C)(C)C)o1 +491015,Cc1ccc([C@H](N=C2NS(=O)(=O)N=C2Nc2c(O)c(C(=O)N(C)C)c(C)cc2)C(C)(C)C)o1,510.15834,[M+Cl]-,20.0,val,Cc1ccc([C@H](N=C2NS(=O)(=O)N=C2Nc2ccc(C)c(C(=O)N(C)C)c2O)C(C)(C)C)o1 +491016,Cc1ccc([C@H](N=C2NS(=O)(=O)N=C2Nc2c(O)c(C(=O)N(C)C)c(C)cc2)C(C)(C)C)o1,510.15834,[M+Cl]-,20.0,val,Cc1ccc([C@H](N=C2NS(=O)(=O)N=C2Nc2ccc(C)c(C(=O)N(C)C)c2O)C(C)(C)C)o1 +491017,Cc1ccc([C@H](N=C2NS(=O)(=O)N=C2Nc2c(O)c(C(=O)N(C)C)c(C)cc2)C(C)(C)C)o1,510.15834,[M+Cl]-,60.0,val,Cc1ccc([C@H](N=C2NS(=O)(=O)N=C2Nc2ccc(C)c(C(=O)N(C)C)c2O)C(C)(C)C)o1 +491018,Cc1ccc([C@H](N=C2NS(=O)(=O)N=C2Nc2c(O)c(C(=O)N(C)C)c(C)cc2)C(C)(C)C)o1,510.15834,[M+Cl]-,15.0,val,Cc1ccc([C@H](N=C2NS(=O)(=O)N=C2Nc2ccc(C)c(C(=O)N(C)C)c2O)C(C)(C)C)o1 +491019,Cc1ccc([C@H](N=C2NS(=O)(=O)N=C2Nc2c(O)c(C(=O)N(C)C)c(C)cc2)C(C)(C)C)o1,510.15834,[M+Cl]-,20.0,val,Cc1ccc([C@H](N=C2NS(=O)(=O)N=C2Nc2ccc(C)c(C(=O)N(C)C)c2O)C(C)(C)C)o1 +491020,Cc1ccc([C@H](N=C2NS(=O)(=O)N=C2Nc2c(O)c(C(=O)N(C)C)c(C)cc2)C(C)(C)C)o1,476.19622,[M+H]+,20.0,val,Cc1ccc([C@H](N=C2NS(=O)(=O)N=C2Nc2ccc(C)c(C(=O)N(C)C)c2O)C(C)(C)C)o1 +491021,Cc1ccc([C@H](N=C2NS(=O)(=O)N=C2Nc2c(O)c(C(=O)N(C)C)c(C)cc2)C(C)(C)C)o1,476.19622,[M+H]+,20.0,val,Cc1ccc([C@H](N=C2NS(=O)(=O)N=C2Nc2ccc(C)c(C(=O)N(C)C)c2O)C(C)(C)C)o1 +491022,Cc1ccc([C@H](N=C2NS(=O)(=O)N=C2Nc2c(O)c(C(=O)N(C)C)c(C)cc2)C(C)(C)C)o1,476.19622,[M+H]+,60.0,val,Cc1ccc([C@H](N=C2NS(=O)(=O)N=C2Nc2ccc(C)c(C(=O)N(C)C)c2O)C(C)(C)C)o1 +491023,Cc1ccc([C@H](N=C2NS(=O)(=O)N=C2Nc2c(O)c(C(=O)N(C)C)c(C)cc2)C(C)(C)C)o1,476.19622,[M+H]+,15.0,val,Cc1ccc([C@H](N=C2NS(=O)(=O)N=C2Nc2ccc(C)c(C(=O)N(C)C)c2O)C(C)(C)C)o1 +491024,Cc1ccc([C@H](N=C2NS(=O)(=O)N=C2Nc2c(O)c(C(=O)N(C)C)c(C)cc2)C(C)(C)C)o1,476.19622,[M+H]+,20.0,val,Cc1ccc([C@H](N=C2NS(=O)(=O)N=C2Nc2ccc(C)c(C(=O)N(C)C)c2O)C(C)(C)C)o1 +491025,C[C@@H](CN1CCC(Cc2ccccc2)CC1)[C@@H](O)c1ccc(O)cc1,340.2271,[M+H]+,20.0,val,C[C@@H](CN1CCC(Cc2ccccc2)CC1)[C@@H](O)c1ccc(O)cc1 +491026,C[C@@H](CN1CCC(Cc2ccccc2)CC1)[C@@H](O)c1ccc(O)cc1,340.2271,[M+H]+,20.0,val,C[C@@H](CN1CCC(Cc2ccccc2)CC1)[C@@H](O)c1ccc(O)cc1 +491027,C[C@@H](CN1CCC(Cc2ccccc2)CC1)[C@@H](O)c1ccc(O)cc1,340.2271,[M+H]+,60.0,val,C[C@@H](CN1CCC(Cc2ccccc2)CC1)[C@@H](O)c1ccc(O)cc1 +491028,C[C@@H](CN1CCC(Cc2ccccc2)CC1)[C@@H](O)c1ccc(O)cc1,340.2271,[M+H]+,30.0,val,C[C@@H](CN1CCC(Cc2ccccc2)CC1)[C@@H](O)c1ccc(O)cc1 +491029,C[C@@H](CN1CCC(Cc2ccccc2)CC1)[C@@H](O)c1ccc(O)cc1,340.2271,[M+H]+,20.0,val,C[C@@H](CN1CCC(Cc2ccccc2)CC1)[C@@H](O)c1ccc(O)cc1 +491030,C[C@@H](CN1CCC(Cc2ccccc2)CC1)[C@@H](O)c1ccc(O)cc1,340.2271,[M+H]+,60.0,val,C[C@@H](CN1CCC(Cc2ccccc2)CC1)[C@@H](O)c1ccc(O)cc1 +491031,C[C@@H](CN1CCC(Cc2ccccc2)CC1)[C@@H](O)c1ccc(O)cc1,340.2271,[M+H]+,30.0,val,C[C@@H](CN1CCC(Cc2ccccc2)CC1)[C@@H](O)c1ccc(O)cc1 +491032,C[C@@H](CN1CCC(Cc2ccccc2)CC1)[C@@H](O)c1ccc(O)cc1,340.2271,[M+H]+,20.0,val,C[C@@H](CN1CCC(Cc2ccccc2)CC1)[C@@H](O)c1ccc(O)cc1 +491033,CC(CN1CCC(Cc2ccccc2)CC1)C(O)c1ccc(O)cc1,340.2271,[M+H]+,20.0,val,CC(CN1CCC(Cc2ccccc2)CC1)C(O)c1ccc(O)cc1 +491034,CC(CN1CCC(Cc2ccccc2)CC1)C(O)c1ccc(O)cc1,340.2271,[M+H]+,20.0,val,CC(CN1CCC(Cc2ccccc2)CC1)C(O)c1ccc(O)cc1 +491035,CC(CN1CCC(Cc2ccccc2)CC1)C(O)c1ccc(O)cc1,340.2271,[M+H]+,60.0,val,CC(CN1CCC(Cc2ccccc2)CC1)C(O)c1ccc(O)cc1 +491036,CC(CN1CCC(Cc2ccccc2)CC1)C(O)c1ccc(O)cc1,340.2271,[M+H]+,30.0,val,CC(CN1CCC(Cc2ccccc2)CC1)C(O)c1ccc(O)cc1 +491037,CC(CN1CCC(Cc2ccccc2)CC1)C(O)c1ccc(O)cc1,340.2271,[M+H]+,20.0,val,CC(CN1CCC(Cc2ccccc2)CC1)C(O)c1ccc(O)cc1 +491038,CC(CN1CCC(Cc2ccccc2)CC1)C(O)c1ccc(O)cc1,340.2271,[M+H]+,60.0,val,CC(CN1CCC(Cc2ccccc2)CC1)C(O)c1ccc(O)cc1 +491039,CC(CN1CCC(Cc2ccccc2)CC1)C(O)c1ccc(O)cc1,340.2271,[M+H]+,30.0,val,CC(CN1CCC(Cc2ccccc2)CC1)C(O)c1ccc(O)cc1 +491040,CC(CN1CCC(Cc2ccccc2)CC1)C(O)c1ccc(O)cc1,340.2271,[M+H]+,20.0,val,CC(CN1CCC(Cc2ccccc2)CC1)C(O)c1ccc(O)cc1 +491041,CCOc1ccc(CNCC2(c3ccccc3)CCCC2)cc1OC,340.2271,[M+H]+,20.0,val,CCOc1ccc(CNCC2(c3ccccc3)CCCC2)cc1OC +491042,CCOc1ccc(CNCC2(c3ccccc3)CCCC2)cc1OC,340.2271,[M+H]+,20.0,val,CCOc1ccc(CNCC2(c3ccccc3)CCCC2)cc1OC +491043,CCOc1ccc(CNCC2(c3ccccc3)CCCC2)cc1OC,340.2271,[M+H]+,60.0,val,CCOc1ccc(CNCC2(c3ccccc3)CCCC2)cc1OC +491044,CCOc1ccc(CNCC2(c3ccccc3)CCCC2)cc1OC,340.2271,[M+H]+,15.0,val,CCOc1ccc(CNCC2(c3ccccc3)CCCC2)cc1OC +491045,CCOc1ccc(CNCC2(c3ccccc3)CCCC2)cc1OC,340.2271,[M+H]+,20.0,val,CCOc1ccc(CNCC2(c3ccccc3)CCCC2)cc1OC +491046,CCOc1ccc(CNCC2(c3ccccc3)CCCC2)cc1OC,340.2271,[M+H]+,60.0,val,CCOc1ccc(CNCC2(c3ccccc3)CCCC2)cc1OC +491047,CCOc1ccc(CNCC2(c3ccccc3)CCCC2)cc1OC,340.2271,[M+H]+,15.0,val,CCOc1ccc(CNCC2(c3ccccc3)CCCC2)cc1OC +491048,CCOc1ccc(CNCC2(c3ccccc3)CCCC2)cc1OC,340.2271,[M+H]+,20.0,val,CCOc1ccc(CNCC2(c3ccccc3)CCCC2)cc1OC +491049,CC1CC(C)CN(CC(O)COc2ccc(-c3ccccc3)cc2)C1,340.2271,[M+H]+,20.0,val,CC1CC(C)CN(CC(O)COc2ccc(-c3ccccc3)cc2)C1 +491050,CC1CC(C)CN(CC(O)COc2ccc(-c3ccccc3)cc2)C1,340.2271,[M+H]+,20.0,val,CC1CC(C)CN(CC(O)COc2ccc(-c3ccccc3)cc2)C1 +491051,CC1CC(C)CN(CC(O)COc2ccc(-c3ccccc3)cc2)C1,340.2271,[M+H]+,45.0,val,CC1CC(C)CN(CC(O)COc2ccc(-c3ccccc3)cc2)C1 +491052,CC1CC(C)CN(CC(O)COc2ccc(-c3ccccc3)cc2)C1,340.2271,[M+H]+,60.0,val,CC1CC(C)CN(CC(O)COc2ccc(-c3ccccc3)cc2)C1 +491053,CC1CC(C)CN(CC(O)COc2ccc(-c3ccccc3)cc2)C1,340.2271,[M+H]+,20.0,val,CC1CC(C)CN(CC(O)COc2ccc(-c3ccccc3)cc2)C1 +491054,CC1CC(C)CN(CC(O)COc2ccc(-c3ccccc3)cc2)C1,340.2271,[M+H]+,60.0,val,CC1CC(C)CN(CC(O)COc2ccc(-c3ccccc3)cc2)C1 +491055,CC1CC(C)CN(CC(O)COc2ccc(-c3ccccc3)cc2)C1,340.2271,[M+H]+,45.0,val,CC1CC(C)CN(CC(O)COc2ccc(-c3ccccc3)cc2)C1 +491056,CC1CC(C)CN(CC(O)COc2ccc(-c3ccccc3)cc2)C1,340.2271,[M+H]+,20.0,val,CC1CC(C)CN(CC(O)COc2ccc(-c3ccccc3)cc2)C1 +491057,C[C@H](CN1CCC(Cc2ccccc2)CC1)[C@H](O)c1ccc(O)cc1,340.2271,[M+H]+,20.0,val,C[C@H](CN1CCC(Cc2ccccc2)CC1)[C@H](O)c1ccc(O)cc1 +491058,C[C@H](CN1CCC(Cc2ccccc2)CC1)[C@H](O)c1ccc(O)cc1,340.2271,[M+H]+,20.0,val,C[C@H](CN1CCC(Cc2ccccc2)CC1)[C@H](O)c1ccc(O)cc1 +491059,C[C@H](CN1CCC(Cc2ccccc2)CC1)[C@H](O)c1ccc(O)cc1,340.2271,[M+H]+,60.0,val,C[C@H](CN1CCC(Cc2ccccc2)CC1)[C@H](O)c1ccc(O)cc1 +491060,C[C@H](CN1CCC(Cc2ccccc2)CC1)[C@H](O)c1ccc(O)cc1,340.2271,[M+H]+,30.0,val,C[C@H](CN1CCC(Cc2ccccc2)CC1)[C@H](O)c1ccc(O)cc1 +491061,C[C@H](CN1CCC(Cc2ccccc2)CC1)[C@H](O)c1ccc(O)cc1,340.2271,[M+H]+,20.0,val,C[C@H](CN1CCC(Cc2ccccc2)CC1)[C@H](O)c1ccc(O)cc1 +491062,C[C@H](CN1CCC(Cc2ccccc2)CC1)[C@H](O)c1ccc(O)cc1,340.2271,[M+H]+,30.0,val,C[C@H](CN1CCC(Cc2ccccc2)CC1)[C@H](O)c1ccc(O)cc1 +491063,C[C@H](CN1CCC(Cc2ccccc2)CC1)[C@H](O)c1ccc(O)cc1,340.2271,[M+H]+,20.0,val,C[C@H](CN1CCC(Cc2ccccc2)CC1)[C@H](O)c1ccc(O)cc1 +491064,C[C@H](CN1CCC(Cc2ccccc2)CC1)[C@H](O)c1ccc(O)cc1,340.2271,[M+H]+,60.0,val,C[C@H](CN1CCC(Cc2ccccc2)CC1)[C@H](O)c1ccc(O)cc1 +491065,CC(CN1CCC(Cc2ccccc2)CC1)C(O)c1ccc(O)cc1,340.2271,[M+H]+,20.0,val,CC(CN1CCC(Cc2ccccc2)CC1)C(O)c1ccc(O)cc1 +491066,CC(CN1CCC(Cc2ccccc2)CC1)C(O)c1ccc(O)cc1,340.2271,[M+H]+,20.0,val,CC(CN1CCC(Cc2ccccc2)CC1)C(O)c1ccc(O)cc1 +491067,CC(CN1CCC(Cc2ccccc2)CC1)C(O)c1ccc(O)cc1,340.2271,[M+H]+,30.0,val,CC(CN1CCC(Cc2ccccc2)CC1)C(O)c1ccc(O)cc1 +491068,CC(CN1CCC(Cc2ccccc2)CC1)C(O)c1ccc(O)cc1,340.2271,[M+H]+,60.0,val,CC(CN1CCC(Cc2ccccc2)CC1)C(O)c1ccc(O)cc1 +491069,CC(CN1CCC(Cc2ccccc2)CC1)C(O)c1ccc(O)cc1,340.2271,[M+H]+,15.0,val,CC(CN1CCC(Cc2ccccc2)CC1)C(O)c1ccc(O)cc1 +491070,CC(CN1CCC(Cc2ccccc2)CC1)C(O)c1ccc(O)cc1,340.2271,[M+H]+,20.0,val,CC(CN1CCC(Cc2ccccc2)CC1)C(O)c1ccc(O)cc1 +491071,CC(CN1CCC(Cc2ccccc2)CC1)C(O)c1ccc(O)cc1,340.2271,[M+H]+,20.0,val,CC(CN1CCC(Cc2ccccc2)CC1)C(O)c1ccc(O)cc1 +491072,CC(CN1CCC(Cc2ccccc2)CC1)C(O)c1ccc(O)cc1,340.2271,[M+H]+,60.0,val,CC(CN1CCC(Cc2ccccc2)CC1)C(O)c1ccc(O)cc1 +491073,CN1[C@@H](C[C@@H](O)c2ccccc2)CCC[C@H]1C[C@H](O)c1ccccc1,340.2271,[M+H]+,20.0,val,CN1[C@@H](C[C@@H](O)c2ccccc2)CCC[C@H]1C[C@H](O)c1ccccc1 +491074,CN1[C@@H](C[C@@H](O)c2ccccc2)CCC[C@H]1C[C@H](O)c1ccccc1,340.2271,[M+H]+,20.0,val,CN1[C@@H](C[C@@H](O)c2ccccc2)CCC[C@H]1C[C@H](O)c1ccccc1 +491075,CN1[C@@H](C[C@@H](O)c2ccccc2)CCC[C@H]1C[C@H](O)c1ccccc1,340.2271,[M+H]+,45.0,val,CN1[C@@H](C[C@@H](O)c2ccccc2)CCC[C@H]1C[C@H](O)c1ccccc1 +491076,CN1[C@@H](C[C@@H](O)c2ccccc2)CCC[C@H]1C[C@H](O)c1ccccc1,340.2271,[M+H]+,60.0,val,CN1[C@@H](C[C@@H](O)c2ccccc2)CCC[C@H]1C[C@H](O)c1ccccc1 +491077,CN1[C@@H](C[C@@H](O)c2ccccc2)CCC[C@H]1C[C@H](O)c1ccccc1,340.2271,[M+H]+,20.0,val,CN1[C@@H](C[C@@H](O)c2ccccc2)CCC[C@H]1C[C@H](O)c1ccccc1 +491078,CN1[C@@H](C[C@@H](O)c2ccccc2)CCC[C@H]1C[C@H](O)c1ccccc1,340.2271,[M+H]+,45.0,val,CN1[C@@H](C[C@@H](O)c2ccccc2)CCC[C@H]1C[C@H](O)c1ccccc1 +491079,CN1[C@@H](C[C@@H](O)c2ccccc2)CCC[C@H]1C[C@H](O)c1ccccc1,340.2271,[M+H]+,60.0,val,CN1[C@@H](C[C@@H](O)c2ccccc2)CCC[C@H]1C[C@H](O)c1ccccc1 +491080,CN1[C@@H](C[C@@H](O)c2ccccc2)CCC[C@H]1C[C@H](O)c1ccccc1,340.2271,[M+H]+,20.0,val,CN1[C@@H](C[C@@H](O)c2ccccc2)CCC[C@H]1C[C@H](O)c1ccccc1 +491081,CC(C(=O)Nc1ccccc1C(F)(F)F)N1CCCN(Cc2nccn2C(C)C)CC1,438.24752,[M+H]+,20.0,val,CC(C(=O)Nc1ccccc1C(F)(F)F)N1CCCN(Cc2nccn2C(C)C)CC1 +491082,CC(C(=O)Nc1ccccc1C(F)(F)F)N1CCCN(Cc2nccn2C(C)C)CC1,438.24752,[M+H]+,20.0,val,CC(C(=O)Nc1ccccc1C(F)(F)F)N1CCCN(Cc2nccn2C(C)C)CC1 +491083,CC(C(=O)Nc1ccccc1C(F)(F)F)N1CCCN(Cc2nccn2C(C)C)CC1,438.24752,[M+H]+,60.0,val,CC(C(=O)Nc1ccccc1C(F)(F)F)N1CCCN(Cc2nccn2C(C)C)CC1 +491084,CC(C(=O)Nc1ccccc1C(F)(F)F)N1CCCN(Cc2nccn2C(C)C)CC1,438.24752,[M+H]+,20.0,val,CC(C(=O)Nc1ccccc1C(F)(F)F)N1CCCN(Cc2nccn2C(C)C)CC1 +491085,CC(C(=O)Nc1ccccc1C(F)(F)F)N1CCCN(Cc2nccn2C(C)C)CC1,438.24752,[M+H]+,45.0,val,CC(C(=O)Nc1ccccc1C(F)(F)F)N1CCCN(Cc2nccn2C(C)C)CC1 +491086,CC(C(=O)Nc1ccccc1C(F)(F)F)N1CCCN(Cc2nccn2C(C)C)CC1,438.24752,[M+H]+,60.0,val,CC(C(=O)Nc1ccccc1C(F)(F)F)N1CCCN(Cc2nccn2C(C)C)CC1 +491087,CC(C(=O)Nc1ccccc1C(F)(F)F)N1CCCN(Cc2nccn2C(C)C)CC1,438.24752,[M+H]+,20.0,val,CC(C(=O)Nc1ccccc1C(F)(F)F)N1CCCN(Cc2nccn2C(C)C)CC1 +491088,CC(C(=O)Nc1ccccc1C(F)(F)F)N1CCCN(Cc2nccn2C(C)C)CC1,438.24752,[M+H]+,45.0,val,CC(C(=O)Nc1ccccc1C(F)(F)F)N1CCCN(Cc2nccn2C(C)C)CC1 +491089,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O,471.15896,[M-H]-,20.0,val,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O +491090,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O,471.15896,[M-H]-,20.0,val,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O +491091,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O,471.15896,[M-H]-,60.0,val,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O +491092,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O,471.15896,[M-H]-,20.0,val,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O +491093,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O,471.15896,[M-H]-,45.0,val,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O +491094,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O,471.15896,[M-H]-,60.0,val,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O +491095,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O,471.15896,[M-H]-,20.0,val,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O +491096,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O,471.15896,[M-H]-,45.0,val,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O +491097,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O,473.17351,[M+H]+,20.0,val,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O +491098,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O,473.17351,[M+H]+,20.0,val,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O +491099,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O,473.17351,[M+H]+,60.0,val,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O +491100,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O,473.17351,[M+H]+,15.0,val,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O +491101,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O,473.17351,[M+H]+,20.0,val,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O +491102,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O,471.15896,[M-H]-,20.0,val,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O +491103,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O,471.15896,[M-H]-,20.0,val,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O +491104,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O,471.15896,[M-H]-,60.0,val,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O +491105,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O,471.15896,[M-H]-,20.0,val,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O +491106,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O,471.15896,[M-H]-,45.0,val,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O +491107,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O,471.15896,[M-H]-,60.0,val,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O +491108,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O,471.15896,[M-H]-,20.0,val,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O +491109,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O,471.15896,[M-H]-,45.0,val,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O +491110,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O,471.15896,[M-H]-,20.0,val,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O +491111,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O,471.15896,[M-H]-,20.0,val,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O +491112,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O,471.15896,[M-H]-,60.0,val,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O +491113,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O,471.15896,[M-H]-,20.0,val,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O +491114,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O,471.15896,[M-H]-,45.0,val,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O +491115,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O,471.15896,[M-H]-,60.0,val,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O +491116,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O,471.15896,[M-H]-,20.0,val,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O +491117,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O,471.15896,[M-H]-,45.0,val,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O +491118,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O,473.17351,[M+H]+,20.0,val,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O +491119,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O,473.17351,[M+H]+,20.0,val,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O +491120,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O,473.17351,[M+H]+,60.0,val,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O +491121,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O,473.17351,[M+H]+,15.0,val,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O +491122,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O,473.17351,[M+H]+,20.0,val,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O +491123,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O,473.17351,[M+H]+,60.0,val,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O +491124,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O,473.17351,[M+H]+,15.0,val,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O +491125,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O,473.17351,[M+H]+,20.0,val,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O +491126,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O,473.17351,[M+H]+,20.0,val,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O +491127,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O,473.17351,[M+H]+,20.0,val,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O +491128,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O,473.17351,[M+H]+,60.0,val,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O +491129,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O,473.17351,[M+H]+,15.0,val,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O +491130,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O,473.17351,[M+H]+,20.0,val,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O +491131,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O,473.17351,[M+H]+,60.0,val,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O +491132,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O,473.17351,[M+H]+,15.0,val,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O +491133,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O,473.17351,[M+H]+,20.0,val,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O +491134,CCCCOc1nc(N)c2NC(=O)CN(Cc3cccc(CN4CCCC4)c3)c2n1,409.23575,[M-H]-,20.0,val,CCCCOc1nc(N)c2c(n1)N(Cc1cccc(CN3CCCC3)c1)CC(=O)N2 +491135,CCCCOc1nc(N)c2NC(=O)CN(Cc3cccc(CN4CCCC4)c3)c2n1,409.23575,[M-H]-,20.0,val,CCCCOc1nc(N)c2c(n1)N(Cc1cccc(CN3CCCC3)c1)CC(=O)N2 +491136,CCCCOc1nc(N)c2NC(=O)CN(Cc3cccc(CN4CCCC4)c3)c2n1,409.23575,[M-H]-,60.0,val,CCCCOc1nc(N)c2c(n1)N(Cc1cccc(CN3CCCC3)c1)CC(=O)N2 +491137,CCCCOc1nc(N)c2NC(=O)CN(Cc3cccc(CN4CCCC4)c3)c2n1,409.23575,[M-H]-,20.0,val,CCCCOc1nc(N)c2c(n1)N(Cc1cccc(CN3CCCC3)c1)CC(=O)N2 +491138,CCCCOc1nc(N)c2NC(=O)CN(Cc3cccc(CN4CCCC4)c3)c2n1,409.23575,[M-H]-,45.0,val,CCCCOc1nc(N)c2c(n1)N(Cc1cccc(CN3CCCC3)c1)CC(=O)N2 +491139,CCCCOc1nc(N)c2NC(=O)CN(Cc3cccc(CN4CCCC4)c3)c2n1,411.2503,[M+H]+,20.0,val,CCCCOc1nc(N)c2c(n1)N(Cc1cccc(CN3CCCC3)c1)CC(=O)N2 +491140,CCCCOc1nc(N)c2NC(=O)CN(Cc3cccc(CN4CCCC4)c3)c2n1,411.2503,[M+H]+,20.0,val,CCCCOc1nc(N)c2c(n1)N(Cc1cccc(CN3CCCC3)c1)CC(=O)N2 +491141,CCCCOc1nc(N)c2NC(=O)CN(Cc3cccc(CN4CCCC4)c3)c2n1,411.2503,[M+H]+,60.0,val,CCCCOc1nc(N)c2c(n1)N(Cc1cccc(CN3CCCC3)c1)CC(=O)N2 +491142,CCCCOc1nc(N)c2NC(=O)CN(Cc3cccc(CN4CCCC4)c3)c2n1,411.2503,[M+H]+,20.0,val,CCCCOc1nc(N)c2c(n1)N(Cc1cccc(CN3CCCC3)c1)CC(=O)N2 +491143,CCCCOc1nc(N)c2NC(=O)CN(Cc3cccc(CN4CCCC4)c3)c2n1,411.2503,[M+H]+,45.0,val,CCCCOc1nc(N)c2c(n1)N(Cc1cccc(CN3CCCC3)c1)CC(=O)N2 +491144,CN(C)c1cc2c(cc1Sc1nc3c(ccnc3N)n1CCNCC(C)(C)C)OCO2,443.22237,[M+H]+,20.0,val,CN(C)c1cc2c(cc1Sc1nc3c(N)nccc3n1CCNCC(C)(C)C)OCO2 +491145,CN(C)c1cc2c(cc1Sc1nc3c(ccnc3N)n1CCNCC(C)(C)C)OCO2,443.22237,[M+H]+,20.0,val,CN(C)c1cc2c(cc1Sc1nc3c(N)nccc3n1CCNCC(C)(C)C)OCO2 +491146,CN(C)c1cc2c(cc1Sc1nc3c(ccnc3N)n1CCNCC(C)(C)C)OCO2,443.22237,[M+H]+,60.0,val,CN(C)c1cc2c(cc1Sc1nc3c(N)nccc3n1CCNCC(C)(C)C)OCO2 +491147,CN(C)c1cc2c(cc1Sc1nc3c(ccnc3N)n1CCNCC(C)(C)C)OCO2,443.22237,[M+H]+,20.0,val,CN(C)c1cc2c(cc1Sc1nc3c(N)nccc3n1CCNCC(C)(C)C)OCO2 +491148,CN(C)c1cc2c(cc1Sc1nc3c(ccnc3N)n1CCNCC(C)(C)C)OCO2,443.22237,[M+H]+,45.0,val,CN(C)c1cc2c(cc1Sc1nc3c(N)nccc3n1CCNCC(C)(C)C)OCO2 +491149,CC(=O)Nc1nsc(N2CCC(C(=O)N3CCN(c4c(C)ccc(C)c4)CC3)CC2)n1,487.2133,[M+FA]-,20.0,val,CC(=O)Nc1nsc(N2CCC(C(=O)N3CCN(c4cc(C)ccc4C)CC3)CC2)n1 +491150,CC(=O)Nc1nsc(N2CCC(C(=O)N3CCN(c4c(C)ccc(C)c4)CC3)CC2)n1,487.2133,[M+FA]-,20.0,val,CC(=O)Nc1nsc(N2CCC(C(=O)N3CCN(c4cc(C)ccc4C)CC3)CC2)n1 +491151,CC(=O)Nc1nsc(N2CCC(C(=O)N3CCN(c4c(C)ccc(C)c4)CC3)CC2)n1,487.2133,[M+FA]-,60.0,val,CC(=O)Nc1nsc(N2CCC(C(=O)N3CCN(c4cc(C)ccc4C)CC3)CC2)n1 +491152,CC(=O)Nc1nsc(N2CCC(C(=O)N3CCN(c4c(C)ccc(C)c4)CC3)CC2)n1,487.2133,[M+FA]-,15.0,val,CC(=O)Nc1nsc(N2CCC(C(=O)N3CCN(c4cc(C)ccc4C)CC3)CC2)n1 +491153,CC(=O)Nc1nsc(N2CCC(C(=O)N3CCN(c4c(C)ccc(C)c4)CC3)CC2)n1,487.2133,[M+FA]-,20.0,val,CC(=O)Nc1nsc(N2CCC(C(=O)N3CCN(c4cc(C)ccc4C)CC3)CC2)n1 +491154,CC(=O)Nc1nsc(N2CCC(C(=O)N3CCN(c4c(C)ccc(C)c4)CC3)CC2)n1,443.22237,[M+H]+,20.0,val,CC(=O)Nc1nsc(N2CCC(C(=O)N3CCN(c4cc(C)ccc4C)CC3)CC2)n1 +491155,CC(=O)Nc1nsc(N2CCC(C(=O)N3CCN(c4c(C)ccc(C)c4)CC3)CC2)n1,443.22237,[M+H]+,20.0,val,CC(=O)Nc1nsc(N2CCC(C(=O)N3CCN(c4cc(C)ccc4C)CC3)CC2)n1 +491156,CC(=O)Nc1nsc(N2CCC(C(=O)N3CCN(c4c(C)ccc(C)c4)CC3)CC2)n1,443.22237,[M+H]+,60.0,val,CC(=O)Nc1nsc(N2CCC(C(=O)N3CCN(c4cc(C)ccc4C)CC3)CC2)n1 +491157,CC(=O)Nc1nsc(N2CCC(C(=O)N3CCN(c4c(C)ccc(C)c4)CC3)CC2)n1,443.22237,[M+H]+,20.0,val,CC(=O)Nc1nsc(N2CCC(C(=O)N3CCN(c4cc(C)ccc4C)CC3)CC2)n1 +491158,CC(=O)Nc1nsc(N2CCC(C(=O)N3CCN(c4c(C)ccc(C)c4)CC3)CC2)n1,443.22237,[M+H]+,45.0,val,CC(=O)Nc1nsc(N2CCC(C(=O)N3CCN(c4cc(C)ccc4C)CC3)CC2)n1 +491159,CC(=O)Nc1nsc(N2CCC(C(=O)N3CCN(c4c(C)ccc(C)c4)CC3)CC2)n1,443.22237,[M+H]+,60.0,val,CC(=O)Nc1nsc(N2CCC(C(=O)N3CCN(c4cc(C)ccc4C)CC3)CC2)n1 +491160,CC(=O)Nc1nsc(N2CCC(C(=O)N3CCN(c4c(C)ccc(C)c4)CC3)CC2)n1,443.22237,[M+H]+,20.0,val,CC(=O)Nc1nsc(N2CCC(C(=O)N3CCN(c4cc(C)ccc4C)CC3)CC2)n1 +491161,CC(=O)Nc1nsc(N2CCC(C(=O)N3CCN(c4c(C)ccc(C)c4)CC3)CC2)n1,443.22237,[M+H]+,45.0,val,CC(=O)Nc1nsc(N2CCC(C(=O)N3CCN(c4cc(C)ccc4C)CC3)CC2)n1 +491162,COCCn1cnc2c(N3CC4CN(C(=O)c5cc(C(C)(C)C)[nH]n5)CC4C3)ncnc21,437.2419,[M-H]-,20.0,val,COCCn1cnc2c(N3CC4CN(C(=O)c5cc(C(C)(C)C)[nH]n5)CC4C3)ncnc21 +491163,COCCn1cnc2c(N3CC4CN(C(=O)c5cc(C(C)(C)C)[nH]n5)CC4C3)ncnc21,437.2419,[M-H]-,20.0,val,COCCn1cnc2c(N3CC4CN(C(=O)c5cc(C(C)(C)C)[nH]n5)CC4C3)ncnc21 +491164,COCCn1cnc2c(N3CC4CN(C(=O)c5cc(C(C)(C)C)[nH]n5)CC4C3)ncnc21,437.2419,[M-H]-,60.0,val,COCCn1cnc2c(N3CC4CN(C(=O)c5cc(C(C)(C)C)[nH]n5)CC4C3)ncnc21 +491165,COCCn1cnc2c(N3CC4CN(C(=O)c5cc(C(C)(C)C)[nH]n5)CC4C3)ncnc21,437.2419,[M-H]-,20.0,val,COCCn1cnc2c(N3CC4CN(C(=O)c5cc(C(C)(C)C)[nH]n5)CC4C3)ncnc21 +491166,COCCn1cnc2c(N3CC4CN(C(=O)c5cc(C(C)(C)C)[nH]n5)CC4C3)ncnc21,437.2419,[M-H]-,60.0,val,COCCn1cnc2c(N3CC4CN(C(=O)c5cc(C(C)(C)C)[nH]n5)CC4C3)ncnc21 +491167,COCCn1cnc2c(N3CC4CN(C(=O)c5cc(C(C)(C)C)[nH]n5)CC4C3)ncnc21,473.21857,[M+Cl]-,20.0,val,COCCn1cnc2c(N3CC4CN(C(=O)c5cc(C(C)(C)C)[nH]n5)CC4C3)ncnc21 +491168,COCCn1cnc2c(N3CC4CN(C(=O)c5cc(C(C)(C)C)[nH]n5)CC4C3)ncnc21,483.24737,[M+FA]-,20.0,val,COCCn1cnc2c(N3CC4CN(C(=O)c5cc(C(C)(C)C)[nH]n5)CC4C3)ncnc21 +491169,COCCn1cnc2c(N3CC4CN(C(=O)c5cc(C(C)(C)C)[nH]n5)CC4C3)ncnc21,483.24737,[M+FA]-,20.0,val,COCCn1cnc2c(N3CC4CN(C(=O)c5cc(C(C)(C)C)[nH]n5)CC4C3)ncnc21 +491170,COCCn1cnc2c(N3CC4CN(C(=O)c5cc(C(C)(C)C)[nH]n5)CC4C3)ncnc21,483.24737,[M+FA]-,60.0,val,COCCn1cnc2c(N3CC4CN(C(=O)c5cc(C(C)(C)C)[nH]n5)CC4C3)ncnc21 +491171,COCCn1cnc2c(N3CC4CN(C(=O)c5cc(C(C)(C)C)[nH]n5)CC4C3)ncnc21,483.24737,[M+FA]-,15.0,val,COCCn1cnc2c(N3CC4CN(C(=O)c5cc(C(C)(C)C)[nH]n5)CC4C3)ncnc21 +491172,COCCn1cnc2c(N3CC4CN(C(=O)c5cc(C(C)(C)C)[nH]n5)CC4C3)ncnc21,483.24737,[M+FA]-,20.0,val,COCCn1cnc2c(N3CC4CN(C(=O)c5cc(C(C)(C)C)[nH]n5)CC4C3)ncnc21 +491173,COCCn1cnc2c(N3CC4CN(C(=O)c5cc(C(C)(C)C)[nH]n5)CC4C3)ncnc21,439.25645,[M+H]+,20.0,val,COCCn1cnc2c(N3CC4CN(C(=O)c5cc(C(C)(C)C)[nH]n5)CC4C3)ncnc21 +491174,COCCn1cnc2c(N3CC4CN(C(=O)c5cc(C(C)(C)C)[nH]n5)CC4C3)ncnc21,439.25645,[M+H]+,20.0,val,COCCn1cnc2c(N3CC4CN(C(=O)c5cc(C(C)(C)C)[nH]n5)CC4C3)ncnc21 +491175,COCCn1cnc2c(N3CC4CN(C(=O)c5cc(C(C)(C)C)[nH]n5)CC4C3)ncnc21,439.25645,[M+H]+,45.0,val,COCCn1cnc2c(N3CC4CN(C(=O)c5cc(C(C)(C)C)[nH]n5)CC4C3)ncnc21 +491176,COCCn1cnc2c(N3CC4CN(C(=O)c5cc(C(C)(C)C)[nH]n5)CC4C3)ncnc21,439.25645,[M+H]+,60.0,val,COCCn1cnc2c(N3CC4CN(C(=O)c5cc(C(C)(C)C)[nH]n5)CC4C3)ncnc21 +491177,COCCn1cnc2c(N3CC4CN(C(=O)c5cc(C(C)(C)C)[nH]n5)CC4C3)ncnc21,439.25645,[M+H]+,20.0,val,COCCn1cnc2c(N3CC4CN(C(=O)c5cc(C(C)(C)C)[nH]n5)CC4C3)ncnc21 +491178,COCCn1cnc2c(N3CC4CN(C(=O)c5cc(C(C)(C)C)[nH]n5)CC4C3)ncnc21,439.25645,[M+H]+,60.0,val,COCCn1cnc2c(N3CC4CN(C(=O)c5cc(C(C)(C)C)[nH]n5)CC4C3)ncnc21 +491179,COCCn1cnc2c(N3CC4CN(C(=O)c5cc(C(C)(C)C)[nH]n5)CC4C3)ncnc21,439.25645,[M+H]+,45.0,val,COCCn1cnc2c(N3CC4CN(C(=O)c5cc(C(C)(C)C)[nH]n5)CC4C3)ncnc21 +491180,COCCn1cnc2c(N3CC4CN(C(=O)c5cc(C(C)(C)C)[nH]n5)CC4C3)ncnc21,439.25645,[M+H]+,20.0,val,COCCn1cnc2c(N3CC4CN(C(=O)c5cc(C(C)(C)C)[nH]n5)CC4C3)ncnc21 +491181,CC(C)=CCC/C(C)=C/CC/C(C)=C/CSc1ccccc1C(=O)O,357.18937,[M-H]-,20.0,val,CC(C)=CCC/C(C)=C/CC/C(C)=C/CSc1ccccc1C(=O)O +491182,CC(C)=CCC/C(C)=C/CC/C(C)=C/CSc1ccccc1C(=O)O,357.18937,[M-H]-,20.0,val,CC(C)=CCC/C(C)=C/CC/C(C)=C/CSc1ccccc1C(=O)O +491183,CC(C)=CCC/C(C)=C/CC/C(C)=C/CSc1ccccc1C(=O)O,357.18937,[M-H]-,60.0,val,CC(C)=CCC/C(C)=C/CC/C(C)=C/CSc1ccccc1C(=O)O +491184,CC(C)=CCC/C(C)=C/CC/C(C)=C/CSc1ccccc1C(=O)O,357.18937,[M-H]-,30.0,val,CC(C)=CCC/C(C)=C/CC/C(C)=C/CSc1ccccc1C(=O)O +491185,CC(C)=CCC/C(C)=C/CC/C(C)=C/CSc1ccccc1C(=O)O,357.18937,[M-H]-,20.0,val,CC(C)=CCC/C(C)=C/CC/C(C)=C/CSc1ccccc1C(=O)O +491186,CC(=O)OC12C(O)C(C)C3(O)C4C=C(C)C(=O)C4CC(CO)=CC3C1C2(C)C,435.20244,[M+FA]-,20.0,val,CC(=O)OC12C(O)C(C)C3(O)C4C=C(C)C(=O)C4CC(CO)=CC3C1C2(C)C +491187,CC(=O)OC12C(O)C(C)C3(O)C4C=C(C)C(=O)C4CC(CO)=CC3C1C2(C)C,435.20244,[M+FA]-,60.0,val,CC(=O)OC12C(O)C(C)C3(O)C4C=C(C)C(=O)C4CC(CO)=CC3C1C2(C)C +491188,CC(=O)OC12C(O)C(C)C3(O)C4C=C(C)C(=O)C4CC(CO)=CC3C1C2(C)C,435.20244,[M+FA]-,15.0,val,CC(=O)OC12C(O)C(C)C3(O)C4C=C(C)C(=O)C4CC(CO)=CC3C1C2(C)C +491189,CC(=O)OC12C(O)C(C)C3(O)C4C=C(C)C(=O)C4CC(CO)=CC3C1C2(C)C,435.20244,[M+FA]-,20.0,val,CC(=O)OC12C(O)C(C)C3(O)C4C=C(C)C(=O)C4CC(CO)=CC3C1C2(C)C +491190,CC(=O)OC1C=C(C(=O)O)C2(CO)CCC(C)C(C)(CCc3cocc3)C2C1,389.19696,[M-H]-,20.0,val,CC(=O)OC1C=C(C(=O)O)C2(CO)CCC(C)C(C)(CCc3ccoc3)C2C1 +491191,CC(=O)OC1C=C(C(=O)O)C2(CO)CCC(C)C(C)(CCc3cocc3)C2C1,389.19696,[M-H]-,20.0,val,CC(=O)OC1C=C(C(=O)O)C2(CO)CCC(C)C(C)(CCc3ccoc3)C2C1 +491192,CC(=O)OC1C=C(C(=O)O)C2(CO)CCC(C)C(C)(CCc3cocc3)C2C1,389.19696,[M-H]-,60.0,val,CC(=O)OC1C=C(C(=O)O)C2(CO)CCC(C)C(C)(CCc3ccoc3)C2C1 +491193,CC(=O)OC1C=C(C(=O)O)C2(CO)CCC(C)C(C)(CCc3cocc3)C2C1,389.19696,[M-H]-,15.0,val,CC(=O)OC1C=C(C(=O)O)C2(CO)CCC(C)C(C)(CCc3ccoc3)C2C1 +491194,CC(=O)OC1C=C(C(=O)O)C2(CO)CCC(C)C(C)(CCc3cocc3)C2C1,389.19696,[M-H]-,20.0,val,CC(=O)OC1C=C(C(=O)O)C2(CO)CCC(C)C(C)(CCc3ccoc3)C2C1 +491195,COc1c(C(C)C)c(O)c(O)c2c1C(OC)[C@H]1OC(=O)[C@@]23CCCC(C)(C)[C@H]13,389.19696,[M-H]-,20.0,val,COc1c(C(C)C)c(O)c(O)c2c1C(OC)[C@H]1OC(=O)[C@@]23CCCC(C)(C)[C@H]13 +491196,COc1c(C(C)C)c(O)c(O)c2c1C(OC)[C@H]1OC(=O)[C@@]23CCCC(C)(C)[C@H]13,389.19696,[M-H]-,20.0,val,COc1c(C(C)C)c(O)c(O)c2c1C(OC)[C@H]1OC(=O)[C@@]23CCCC(C)(C)[C@H]13 +491197,COc1c(C(C)C)c(O)c(O)c2c1C(OC)[C@H]1OC(=O)[C@@]23CCCC(C)(C)[C@H]13,389.19696,[M-H]-,60.0,val,COc1c(C(C)C)c(O)c(O)c2c1C(OC)[C@H]1OC(=O)[C@@]23CCCC(C)(C)[C@H]13 +491198,COc1c(C(C)C)c(O)c(O)c2c1C(OC)[C@H]1OC(=O)[C@@]23CCCC(C)(C)[C@H]13,389.19696,[M-H]-,30.0,val,COc1c(C(C)C)c(O)c(O)c2c1C(OC)[C@H]1OC(=O)[C@@]23CCCC(C)(C)[C@H]13 +491199,COc1c(C(C)C)c(O)c(O)c2c1C(OC)[C@H]1OC(=O)[C@@]23CCCC(C)(C)[C@H]13,389.19696,[M-H]-,20.0,val,COc1c(C(C)C)c(O)c(O)c2c1C(OC)[C@H]1OC(=O)[C@@]23CCCC(C)(C)[C@H]13 +491200,CN1CCN(CC#CCOC2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)CC1,450.20572,[M+H]+,20.0,val,CN1CCN(CC#CCOC2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)CC1 +491201,CN1CCN(CC#CCOC2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)CC1,450.20572,[M+H]+,20.0,val,CN1CCN(CC#CCOC2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)CC1 +491202,CN1CCN(CC#CCOC2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)CC1,450.20572,[M+H]+,45.0,val,CN1CCN(CC#CCOC2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)CC1 +491203,CN1CCN(CC#CCOC2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)CC1,450.20572,[M+H]+,60.0,val,CN1CCN(CC#CCOC2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)CC1 +491204,CN1CCN(CC#CCOC2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)CC1,450.20572,[M+H]+,20.0,val,CN1CCN(CC#CCOC2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)CC1 +491205,CN1CCN(CC#CCOC2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)CC1,450.20572,[M+H]+,60.0,val,CN1CCN(CC#CCOC2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)CC1 +491206,CN1CCN(CC#CCOC2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)CC1,450.20572,[M+H]+,45.0,val,CN1CCN(CC#CCOC2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)CC1 +491207,CN1CCN(CC#CCOC2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)CC1,450.20572,[M+H]+,20.0,val,CN1CCN(CC#CCOC2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)CC1 +491208,CCn1nc(C2CCN(C(=O)CCO)CC2)nc1-c1cnc(N)c(-c2nnc(C(C)(C)C)o2)n1,470.26226,[M+H]+,20.0,val,CCn1nc(C2CCN(C(=O)CCO)CC2)nc1-c1cnc(N)c(-c2nnc(C(C)(C)C)o2)n1 +491209,CCn1nc(C2CCN(C(=O)CCO)CC2)nc1-c1cnc(N)c(-c2nnc(C(C)(C)C)o2)n1,470.26226,[M+H]+,20.0,val,CCn1nc(C2CCN(C(=O)CCO)CC2)nc1-c1cnc(N)c(-c2nnc(C(C)(C)C)o2)n1 +491210,CCn1nc(C2CCN(C(=O)CCO)CC2)nc1-c1cnc(N)c(-c2nnc(C(C)(C)C)o2)n1,470.26226,[M+H]+,60.0,val,CCn1nc(C2CCN(C(=O)CCO)CC2)nc1-c1cnc(N)c(-c2nnc(C(C)(C)C)o2)n1 +491211,CCn1nc(C2CCN(C(=O)CCO)CC2)nc1-c1cnc(N)c(-c2nnc(C(C)(C)C)o2)n1,470.26226,[M+H]+,20.0,val,CCn1nc(C2CCN(C(=O)CCO)CC2)nc1-c1cnc(N)c(-c2nnc(C(C)(C)C)o2)n1 +491212,CCn1nc(C2CCN(C(=O)CCO)CC2)nc1-c1cnc(N)c(-c2nnc(C(C)(C)C)o2)n1,470.26226,[M+H]+,45.0,val,CCn1nc(C2CCN(C(=O)CCO)CC2)nc1-c1cnc(N)c(-c2nnc(C(C)(C)C)o2)n1 +491213,CC(C)N(CC[C@H](c1ccccc1)c1c(O)ccc(CO)c1)C(C)C,342.24275,[M+H]+,20.0,val,CC(C)N(CC[C@H](c1ccccc1)c1cc(CO)ccc1O)C(C)C +491214,CC(C)N(CC[C@H](c1ccccc1)c1c(O)ccc(CO)c1)C(C)C,342.24275,[M+H]+,20.0,val,CC(C)N(CC[C@H](c1ccccc1)c1cc(CO)ccc1O)C(C)C +491215,CC(C)N(CC[C@H](c1ccccc1)c1c(O)ccc(CO)c1)C(C)C,342.24275,[M+H]+,60.0,val,CC(C)N(CC[C@H](c1ccccc1)c1cc(CO)ccc1O)C(C)C +491216,CC(C)N(CC[C@H](c1ccccc1)c1c(O)ccc(CO)c1)C(C)C,342.24275,[M+H]+,20.0,val,CC(C)N(CC[C@H](c1ccccc1)c1cc(CO)ccc1O)C(C)C +491217,CC(C)N(CC[C@H](c1ccccc1)c1c(O)ccc(CO)c1)C(C)C,342.24275,[M+H]+,45.0,val,CC(C)N(CC[C@H](c1ccccc1)c1cc(CO)ccc1O)C(C)C +491218,CC(C)N(CC[C@H](c1ccccc1)c1c(O)ccc(CO)c1)C(C)C,342.24275,[M+H]+,60.0,val,CC(C)N(CC[C@H](c1ccccc1)c1cc(CO)ccc1O)C(C)C +491219,CC(C)N(CC[C@H](c1ccccc1)c1c(O)ccc(CO)c1)C(C)C,342.24275,[M+H]+,20.0,val,CC(C)N(CC[C@H](c1ccccc1)c1cc(CO)ccc1O)C(C)C +491220,CC(C)N(CC[C@H](c1ccccc1)c1c(O)ccc(CO)c1)C(C)C,342.24275,[M+H]+,45.0,val,CC(C)N(CC[C@H](c1ccccc1)c1cc(CO)ccc1O)C(C)C +491221,CC(C)N(CC[C@H](c1ccccc1)c1c(O)ccc(CO)c1)C(C)C,342.24275,[M+H]+,20.0,val,CC(C)N(CC[C@H](c1ccccc1)c1cc(CO)ccc1O)C(C)C +491222,CC(C)N(CC[C@H](c1ccccc1)c1c(O)ccc(CO)c1)C(C)C,342.24275,[M+H]+,20.0,val,CC(C)N(CC[C@H](c1ccccc1)c1cc(CO)ccc1O)C(C)C +491223,CC(C)N(CC[C@H](c1ccccc1)c1c(O)ccc(CO)c1)C(C)C,342.24275,[M+H]+,60.0,val,CC(C)N(CC[C@H](c1ccccc1)c1cc(CO)ccc1O)C(C)C +491224,CC(C)N(CC[C@H](c1ccccc1)c1c(O)ccc(CO)c1)C(C)C,342.24275,[M+H]+,20.0,val,CC(C)N(CC[C@H](c1ccccc1)c1cc(CO)ccc1O)C(C)C +491225,CC(C)N(CC[C@H](c1ccccc1)c1c(O)ccc(CO)c1)C(C)C,342.24275,[M+H]+,45.0,val,CC(C)N(CC[C@H](c1ccccc1)c1cc(CO)ccc1O)C(C)C +491226,CC(C)N(CC[C@H](c1ccccc1)c1c(O)ccc(CO)c1)C(C)C,342.24275,[M+H]+,60.0,val,CC(C)N(CC[C@H](c1ccccc1)c1cc(CO)ccc1O)C(C)C +491227,CC(C)N(CC[C@H](c1ccccc1)c1c(O)ccc(CO)c1)C(C)C,342.24275,[M+H]+,20.0,val,CC(C)N(CC[C@H](c1ccccc1)c1cc(CO)ccc1O)C(C)C +491228,CC(C)N(CC[C@H](c1ccccc1)c1c(O)ccc(CO)c1)C(C)C,342.24275,[M+H]+,45.0,val,CC(C)N(CC[C@H](c1ccccc1)c1cc(CO)ccc1O)C(C)C +491229,CCCC(NC(CCC)C(O)c1ccccc1)C(O)c1ccccc1,342.24275,[M+H]+,20.0,val,CCCC(NC(CCC)C(O)c1ccccc1)C(O)c1ccccc1 +491230,CCCC(NC(CCC)C(O)c1ccccc1)C(O)c1ccccc1,342.24275,[M+H]+,20.0,val,CCCC(NC(CCC)C(O)c1ccccc1)C(O)c1ccccc1 +491231,CCCC(NC(CCC)C(O)c1ccccc1)C(O)c1ccccc1,342.24275,[M+H]+,60.0,val,CCCC(NC(CCC)C(O)c1ccccc1)C(O)c1ccccc1 +491232,CCCC(NC(CCC)C(O)c1ccccc1)C(O)c1ccccc1,342.24275,[M+H]+,30.0,val,CCCC(NC(CCC)C(O)c1ccccc1)C(O)c1ccccc1 +491233,CCCC(NC(CCC)C(O)c1ccccc1)C(O)c1ccccc1,342.24275,[M+H]+,20.0,val,CCCC(NC(CCC)C(O)c1ccccc1)C(O)c1ccccc1 +491234,CCCC(NC(CCC)C(O)c1ccccc1)C(O)c1ccccc1,342.24275,[M+H]+,60.0,val,CCCC(NC(CCC)C(O)c1ccccc1)C(O)c1ccccc1 +491235,CCCC(NC(CCC)C(O)c1ccccc1)C(O)c1ccccc1,342.24275,[M+H]+,30.0,val,CCCC(NC(CCC)C(O)c1ccccc1)C(O)c1ccccc1 +491236,CCCC(NC(CCC)C(O)c1ccccc1)C(O)c1ccccc1,342.24275,[M+H]+,20.0,val,CCCC(NC(CCC)C(O)c1ccccc1)C(O)c1ccccc1 +491237,CCCC(NC(CCC)C(O)c1ccccc1)C(O)c1ccccc1,386.23368,[M+FA]-,20.0,val,CCCC(NC(CCC)C(O)c1ccccc1)C(O)c1ccccc1 +491238,CCCC(NC(CCC)C(O)c1ccccc1)C(O)c1ccccc1,386.23368,[M+FA]-,60.0,val,CCCC(NC(CCC)C(O)c1ccccc1)C(O)c1ccccc1 +491239,CCCC(NC(CCC)C(O)c1ccccc1)C(O)c1ccccc1,386.23368,[M+FA]-,15.0,val,CCCC(NC(CCC)C(O)c1ccccc1)C(O)c1ccccc1 +491240,CCCC(NC(CCC)C(O)c1ccccc1)C(O)c1ccccc1,386.23368,[M+FA]-,20.0,val,CCCC(NC(CCC)C(O)c1ccccc1)C(O)c1ccccc1 +491241,CCCC(NC(CCC)C(O)c1ccccc1)C(O)c1ccccc1,342.24275,[M+H]+,20.0,val,CCCC(NC(CCC)C(O)c1ccccc1)C(O)c1ccccc1 +491242,CCCC(NC(CCC)C(O)c1ccccc1)C(O)c1ccccc1,342.24275,[M+H]+,20.0,val,CCCC(NC(CCC)C(O)c1ccccc1)C(O)c1ccccc1 +491243,CCCC(NC(CCC)C(O)c1ccccc1)C(O)c1ccccc1,342.24275,[M+H]+,60.0,val,CCCC(NC(CCC)C(O)c1ccccc1)C(O)c1ccccc1 +491244,CCCC(NC(CCC)C(O)c1ccccc1)C(O)c1ccccc1,342.24275,[M+H]+,30.0,val,CCCC(NC(CCC)C(O)c1ccccc1)C(O)c1ccccc1 +491245,CCCC(NC(CCC)C(O)c1ccccc1)C(O)c1ccccc1,342.24275,[M+H]+,20.0,val,CCCC(NC(CCC)C(O)c1ccccc1)C(O)c1ccccc1 +491246,CCCC(NC(CCC)C(O)c1ccccc1)C(O)c1ccccc1,342.24275,[M+H]+,20.0,val,CCCC(NC(CCC)C(O)c1ccccc1)C(O)c1ccccc1 +491247,CCCC(NC(CCC)C(O)c1ccccc1)C(O)c1ccccc1,342.24275,[M+H]+,30.0,val,CCCC(NC(CCC)C(O)c1ccccc1)C(O)c1ccccc1 +491248,CCCC(NC(CCC)C(O)c1ccccc1)C(O)c1ccccc1,342.24275,[M+H]+,60.0,val,CCCC(NC(CCC)C(O)c1ccccc1)C(O)c1ccccc1 +491249,CCCn1c(=O)c2c(nc(C34CCC(CCC(=O)O)(CC3)CC4)[nH]2)n(CCC)c1=O,415.23508,[M-H]-,20.0,val,CCCn1c(=O)c2[nH]c(C34CCC(CCC(=O)O)(CC3)CC4)nc2n(CCC)c1=O +491250,CCCn1c(=O)c2c(nc(C34CCC(CCC(=O)O)(CC3)CC4)[nH]2)n(CCC)c1=O,415.23508,[M-H]-,20.0,val,CCCn1c(=O)c2[nH]c(C34CCC(CCC(=O)O)(CC3)CC4)nc2n(CCC)c1=O +491251,CCCn1c(=O)c2c(nc(C34CCC(CCC(=O)O)(CC3)CC4)[nH]2)n(CCC)c1=O,415.23508,[M-H]-,60.0,val,CCCn1c(=O)c2[nH]c(C34CCC(CCC(=O)O)(CC3)CC4)nc2n(CCC)c1=O +491252,CCCn1c(=O)c2c(nc(C34CCC(CCC(=O)O)(CC3)CC4)[nH]2)n(CCC)c1=O,415.23508,[M-H]-,20.0,val,CCCn1c(=O)c2[nH]c(C34CCC(CCC(=O)O)(CC3)CC4)nc2n(CCC)c1=O +491253,CCCn1c(=O)c2c(nc(C34CCC(CCC(=O)O)(CC3)CC4)[nH]2)n(CCC)c1=O,415.23508,[M-H]-,60.0,val,CCCn1c(=O)c2[nH]c(C34CCC(CCC(=O)O)(CC3)CC4)nc2n(CCC)c1=O +491254,CCCn1c(=O)c2c(nc(C34CCC(CCC(=O)O)(CC3)CC4)[nH]2)n(CCC)c1=O,415.23508,[M-H]-,20.0,val,CCCn1c(=O)c2[nH]c(C34CCC(CCC(=O)O)(CC3)CC4)nc2n(CCC)c1=O +491255,CC(C)N1CCC(CC(=O)N2CCc3c(C2)c(-c2nc(C4CC4)no2)nn3C)CC1,413.26595,[M+H]+,20.0,val,CC(C)N1CCC(CC(=O)N2CCc3c(c(-c4nc(C5CC5)no4)nn3C)C2)CC1 +491256,CC(C)N1CCC(CC(=O)N2CCc3c(C2)c(-c2nc(C4CC4)no2)nn3C)CC1,413.26595,[M+H]+,20.0,val,CC(C)N1CCC(CC(=O)N2CCc3c(c(-c4nc(C5CC5)no4)nn3C)C2)CC1 +491257,CC(C)N1CCC(CC(=O)N2CCc3c(C2)c(-c2nc(C4CC4)no2)nn3C)CC1,413.26595,[M+H]+,60.0,val,CC(C)N1CCC(CC(=O)N2CCc3c(c(-c4nc(C5CC5)no4)nn3C)C2)CC1 +491258,CC(C)N1CCC(CC(=O)N2CCc3c(C2)c(-c2nc(C4CC4)no2)nn3C)CC1,413.26595,[M+H]+,20.0,val,CC(C)N1CCC(CC(=O)N2CCc3c(c(-c4nc(C5CC5)no4)nn3C)C2)CC1 +491259,CC(C)N1CCC(CC(=O)N2CCc3c(C2)c(-c2nc(C4CC4)no2)nn3C)CC1,413.26595,[M+H]+,45.0,val,CC(C)N1CCC(CC(=O)N2CCc3c(c(-c4nc(C5CC5)no4)nn3C)C2)CC1 +491260,CC(C)N1CCC(CC(=O)N2CCc3c(C2)c(-c2nc(C4CC4)no2)nn3C)CC1,413.26595,[M+H]+,60.0,val,CC(C)N1CCC(CC(=O)N2CCc3c(c(-c4nc(C5CC5)no4)nn3C)C2)CC1 +491261,CC(C)N1CCC(CC(=O)N2CCc3c(C2)c(-c2nc(C4CC4)no2)nn3C)CC1,413.26595,[M+H]+,20.0,val,CC(C)N1CCC(CC(=O)N2CCc3c(c(-c4nc(C5CC5)no4)nn3C)C2)CC1 +491262,CC(C)N1CCC(CC(=O)N2CCc3c(C2)c(-c2nc(C4CC4)no2)nn3C)CC1,413.26595,[M+H]+,45.0,val,CC(C)N1CCC(CC(=O)N2CCc3c(c(-c4nc(C5CC5)no4)nn3C)C2)CC1 +491263,Cc1cc(C)c2c(N3CCOCC3)nc(C(=O)NCCCN3CCCCC3)nc2n1,413.26595,[M+H]+,20.0,val,Cc1cc(C)c2c(N3CCOCC3)nc(C(=O)NCCCN3CCCCC3)nc2n1 +491264,Cc1cc(C)c2c(N3CCOCC3)nc(C(=O)NCCCN3CCCCC3)nc2n1,413.26595,[M+H]+,20.0,val,Cc1cc(C)c2c(N3CCOCC3)nc(C(=O)NCCCN3CCCCC3)nc2n1 +491265,Cc1cc(C)c2c(N3CCOCC3)nc(C(=O)NCCCN3CCCCC3)nc2n1,413.26595,[M+H]+,45.0,val,Cc1cc(C)c2c(N3CCOCC3)nc(C(=O)NCCCN3CCCCC3)nc2n1 +491266,Cc1cc(C)c2c(N3CCOCC3)nc(C(=O)NCCCN3CCCCC3)nc2n1,413.26595,[M+H]+,60.0,val,Cc1cc(C)c2c(N3CCOCC3)nc(C(=O)NCCCN3CCCCC3)nc2n1 +491267,Cc1cc(C)c2c(N3CCOCC3)nc(C(=O)NCCCN3CCCCC3)nc2n1,413.26595,[M+H]+,20.0,val,Cc1cc(C)c2c(N3CCOCC3)nc(C(=O)NCCCN3CCCCC3)nc2n1 +491268,Cc1cc(C)c2c(N3CCOCC3)nc(C(=O)NCCCN3CCCCC3)nc2n1,413.26595,[M+H]+,45.0,val,Cc1cc(C)c2c(N3CCOCC3)nc(C(=O)NCCCN3CCCCC3)nc2n1 +491269,Cc1cc(C)c2c(N3CCOCC3)nc(C(=O)NCCCN3CCCCC3)nc2n1,413.26595,[M+H]+,60.0,val,Cc1cc(C)c2c(N3CCOCC3)nc(C(=O)NCCCN3CCCCC3)nc2n1 +491270,Cc1cc(C)c2c(N3CCOCC3)nc(C(=O)NCCCN3CCCCC3)nc2n1,413.26595,[M+H]+,20.0,val,Cc1cc(C)c2c(N3CCOCC3)nc(C(=O)NCCCN3CCCCC3)nc2n1 +491271,C[C@H]1OCC(=O)N(Cc2ccccc2)[C@@H]1C(=O)NC1CC(C)(C)NC(C)(C)C1,386.24492,[M-H]-,20.0,val,C[C@H]1OCC(=O)N(Cc2ccccc2)[C@@H]1C(=O)NC1CC(C)(C)NC(C)(C)C1 +491272,C[C@H]1OCC(=O)N(Cc2ccccc2)[C@@H]1C(=O)NC1CC(C)(C)NC(C)(C)C1,386.24492,[M-H]-,20.0,val,C[C@H]1OCC(=O)N(Cc2ccccc2)[C@@H]1C(=O)NC1CC(C)(C)NC(C)(C)C1 +491273,C[C@H]1OCC(=O)N(Cc2ccccc2)[C@@H]1C(=O)NC1CC(C)(C)NC(C)(C)C1,386.24492,[M-H]-,60.0,val,C[C@H]1OCC(=O)N(Cc2ccccc2)[C@@H]1C(=O)NC1CC(C)(C)NC(C)(C)C1 +491274,C[C@H]1OCC(=O)N(Cc2ccccc2)[C@@H]1C(=O)NC1CC(C)(C)NC(C)(C)C1,386.24492,[M-H]-,20.0,val,C[C@H]1OCC(=O)N(Cc2ccccc2)[C@@H]1C(=O)NC1CC(C)(C)NC(C)(C)C1 +491275,C[C@H]1OCC(=O)N(Cc2ccccc2)[C@@H]1C(=O)NC1CC(C)(C)NC(C)(C)C1,386.24492,[M-H]-,45.0,val,C[C@H]1OCC(=O)N(Cc2ccccc2)[C@@H]1C(=O)NC1CC(C)(C)NC(C)(C)C1 +491276,C[C@H]1OCC(=O)N(Cc2ccccc2)[C@@H]1C(=O)NC1CC(C)(C)NC(C)(C)C1,422.22159,[M+Cl]-,20.0,val,C[C@H]1OCC(=O)N(Cc2ccccc2)[C@@H]1C(=O)NC1CC(C)(C)NC(C)(C)C1 +491277,C[C@H]1OCC(=O)N(Cc2ccccc2)[C@@H]1C(=O)NC1CC(C)(C)NC(C)(C)C1,422.22159,[M+Cl]-,15.0,val,C[C@H]1OCC(=O)N(Cc2ccccc2)[C@@H]1C(=O)NC1CC(C)(C)NC(C)(C)C1 +491278,C[C@H]1OCC(=O)N(Cc2ccccc2)[C@@H]1C(=O)NC1CC(C)(C)NC(C)(C)C1,432.25039,[M+FA]-,20.0,val,C[C@H]1OCC(=O)N(Cc2ccccc2)[C@@H]1C(=O)NC1CC(C)(C)NC(C)(C)C1 +491279,C[C@H]1OCC(=O)N(Cc2ccccc2)[C@@H]1C(=O)NC1CC(C)(C)NC(C)(C)C1,432.25039,[M+FA]-,20.0,val,C[C@H]1OCC(=O)N(Cc2ccccc2)[C@@H]1C(=O)NC1CC(C)(C)NC(C)(C)C1 +491280,C[C@H]1OCC(=O)N(Cc2ccccc2)[C@@H]1C(=O)NC1CC(C)(C)NC(C)(C)C1,432.25039,[M+FA]-,60.0,val,C[C@H]1OCC(=O)N(Cc2ccccc2)[C@@H]1C(=O)NC1CC(C)(C)NC(C)(C)C1 +491281,C[C@H]1OCC(=O)N(Cc2ccccc2)[C@@H]1C(=O)NC1CC(C)(C)NC(C)(C)C1,432.25039,[M+FA]-,15.0,val,C[C@H]1OCC(=O)N(Cc2ccccc2)[C@@H]1C(=O)NC1CC(C)(C)NC(C)(C)C1 +491282,C[C@H]1OCC(=O)N(Cc2ccccc2)[C@@H]1C(=O)NC1CC(C)(C)NC(C)(C)C1,432.25039,[M+FA]-,20.0,val,C[C@H]1OCC(=O)N(Cc2ccccc2)[C@@H]1C(=O)NC1CC(C)(C)NC(C)(C)C1 +491283,C[C@H]1OCC(=O)N(Cc2ccccc2)[C@@H]1C(=O)NC1CC(C)(C)NC(C)(C)C1,432.25039,[M+FA]-,60.0,val,C[C@H]1OCC(=O)N(Cc2ccccc2)[C@@H]1C(=O)NC1CC(C)(C)NC(C)(C)C1 +491284,C[C@H]1OCC(=O)N(Cc2ccccc2)[C@@H]1C(=O)NC1CC(C)(C)NC(C)(C)C1,432.25039,[M+FA]-,15.0,val,C[C@H]1OCC(=O)N(Cc2ccccc2)[C@@H]1C(=O)NC1CC(C)(C)NC(C)(C)C1 +491285,C[C@H]1OCC(=O)N(Cc2ccccc2)[C@@H]1C(=O)NC1CC(C)(C)NC(C)(C)C1,432.25039,[M+FA]-,20.0,val,C[C@H]1OCC(=O)N(Cc2ccccc2)[C@@H]1C(=O)NC1CC(C)(C)NC(C)(C)C1 +491286,CC1CCN(CC2CCCN(C(=O)CNC(=O)COc3ccccc3)C2)CC1,388.25947,[M+H]+,20.0,val,CC1CCN(CC2CCCN(C(=O)CNC(=O)COc3ccccc3)C2)CC1 +491287,CC1CCN(CC2CCCN(C(=O)CNC(=O)COc3ccccc3)C2)CC1,388.25947,[M+H]+,20.0,val,CC1CCN(CC2CCCN(C(=O)CNC(=O)COc3ccccc3)C2)CC1 +491288,CC1CCN(CC2CCCN(C(=O)CNC(=O)COc3ccccc3)C2)CC1,388.25947,[M+H]+,60.0,val,CC1CCN(CC2CCCN(C(=O)CNC(=O)COc3ccccc3)C2)CC1 +491289,CC1CCN(CC2CCCN(C(=O)CNC(=O)COc3ccccc3)C2)CC1,388.25947,[M+H]+,20.0,val,CC1CCN(CC2CCCN(C(=O)CNC(=O)COc3ccccc3)C2)CC1 +491290,CC1CCN(CC2CCCN(C(=O)CNC(=O)COc3ccccc3)C2)CC1,388.25947,[M+H]+,45.0,val,CC1CCN(CC2CCCN(C(=O)CNC(=O)COc3ccccc3)C2)CC1 +491291,CC1CCN(CC2CCCN(C(=O)CNC(=O)COc3ccccc3)C2)CC1,388.25947,[M+H]+,60.0,val,CC1CCN(CC2CCCN(C(=O)CNC(=O)COc3ccccc3)C2)CC1 +491292,CC1CCN(CC2CCCN(C(=O)CNC(=O)COc3ccccc3)C2)CC1,388.25947,[M+H]+,20.0,val,CC1CCN(CC2CCCN(C(=O)CNC(=O)COc3ccccc3)C2)CC1 +491293,CC1CCN(CC2CCCN(C(=O)CNC(=O)COc3ccccc3)C2)CC1,388.25947,[M+H]+,45.0,val,CC1CCN(CC2CCCN(C(=O)CNC(=O)COc3ccccc3)C2)CC1 +491294,C[C@H]1OCC(=O)N(Cc2ccccc2)[C@@H]1C(=O)NC1CC(C)(C)NC(C)(C)C1,388.25947,[M+H]+,20.0,val,C[C@H]1OCC(=O)N(Cc2ccccc2)[C@@H]1C(=O)NC1CC(C)(C)NC(C)(C)C1 +491295,C[C@H]1OCC(=O)N(Cc2ccccc2)[C@@H]1C(=O)NC1CC(C)(C)NC(C)(C)C1,388.25947,[M+H]+,20.0,val,C[C@H]1OCC(=O)N(Cc2ccccc2)[C@@H]1C(=O)NC1CC(C)(C)NC(C)(C)C1 +491296,C[C@H]1OCC(=O)N(Cc2ccccc2)[C@@H]1C(=O)NC1CC(C)(C)NC(C)(C)C1,388.25947,[M+H]+,60.0,val,C[C@H]1OCC(=O)N(Cc2ccccc2)[C@@H]1C(=O)NC1CC(C)(C)NC(C)(C)C1 +491297,C[C@H]1OCC(=O)N(Cc2ccccc2)[C@@H]1C(=O)NC1CC(C)(C)NC(C)(C)C1,388.25947,[M+H]+,30.0,val,C[C@H]1OCC(=O)N(Cc2ccccc2)[C@@H]1C(=O)NC1CC(C)(C)NC(C)(C)C1 +491298,C[C@H]1OCC(=O)N(Cc2ccccc2)[C@@H]1C(=O)NC1CC(C)(C)NC(C)(C)C1,388.25947,[M+H]+,20.0,val,C[C@H]1OCC(=O)N(Cc2ccccc2)[C@@H]1C(=O)NC1CC(C)(C)NC(C)(C)C1 +491299,C[C@H]1OCC(=O)N(Cc2ccccc2)[C@@H]1C(=O)NC1CC(C)(C)NC(C)(C)C1,388.25947,[M+H]+,60.0,val,C[C@H]1OCC(=O)N(Cc2ccccc2)[C@@H]1C(=O)NC1CC(C)(C)NC(C)(C)C1 +491300,C[C@H]1OCC(=O)N(Cc2ccccc2)[C@@H]1C(=O)NC1CC(C)(C)NC(C)(C)C1,388.25947,[M+H]+,30.0,val,C[C@H]1OCC(=O)N(Cc2ccccc2)[C@@H]1C(=O)NC1CC(C)(C)NC(C)(C)C1 +491301,C[C@H]1OCC(=O)N(Cc2ccccc2)[C@@H]1C(=O)NC1CC(C)(C)NC(C)(C)C1,388.25947,[M+H]+,20.0,val,C[C@H]1OCC(=O)N(Cc2ccccc2)[C@@H]1C(=O)NC1CC(C)(C)NC(C)(C)C1 +491302,CCCCNC(=O)c1ccccc1NC(=O)C1CCN(C(=O)C(C)(C)C)CC1,386.24492,[M-H]-,20.0,val,CCCCNC(=O)c1ccccc1NC(=O)C1CCN(C(=O)C(C)(C)C)CC1 +491303,CCCCNC(=O)c1ccccc1NC(=O)C1CCN(C(=O)C(C)(C)C)CC1,386.24492,[M-H]-,20.0,val,CCCCNC(=O)c1ccccc1NC(=O)C1CCN(C(=O)C(C)(C)C)CC1 +491304,CCCCNC(=O)c1ccccc1NC(=O)C1CCN(C(=O)C(C)(C)C)CC1,386.24492,[M-H]-,60.0,val,CCCCNC(=O)c1ccccc1NC(=O)C1CCN(C(=O)C(C)(C)C)CC1 +491305,CCCCNC(=O)c1ccccc1NC(=O)C1CCN(C(=O)C(C)(C)C)CC1,386.24492,[M-H]-,20.0,val,CCCCNC(=O)c1ccccc1NC(=O)C1CCN(C(=O)C(C)(C)C)CC1 +491306,CCCCNC(=O)c1ccccc1NC(=O)C1CCN(C(=O)C(C)(C)C)CC1,386.24492,[M-H]-,45.0,val,CCCCNC(=O)c1ccccc1NC(=O)C1CCN(C(=O)C(C)(C)C)CC1 +491307,CCCCNC(=O)c1ccccc1NC(=O)C1CCN(C(=O)C(C)(C)C)CC1,422.22159,[M+Cl]-,20.0,val,CCCCNC(=O)c1ccccc1NC(=O)C1CCN(C(=O)C(C)(C)C)CC1 +491308,CCCCNC(=O)c1ccccc1NC(=O)C1CCN(C(=O)C(C)(C)C)CC1,422.22159,[M+Cl]-,20.0,val,CCCCNC(=O)c1ccccc1NC(=O)C1CCN(C(=O)C(C)(C)C)CC1 +491309,CCCCNC(=O)c1ccccc1NC(=O)C1CCN(C(=O)C(C)(C)C)CC1,422.22159,[M+Cl]-,60.0,val,CCCCNC(=O)c1ccccc1NC(=O)C1CCN(C(=O)C(C)(C)C)CC1 +491310,CCCCNC(=O)c1ccccc1NC(=O)C1CCN(C(=O)C(C)(C)C)CC1,422.22159,[M+Cl]-,15.0,val,CCCCNC(=O)c1ccccc1NC(=O)C1CCN(C(=O)C(C)(C)C)CC1 +491311,CCCCNC(=O)c1ccccc1NC(=O)C1CCN(C(=O)C(C)(C)C)CC1,422.22159,[M+Cl]-,20.0,val,CCCCNC(=O)c1ccccc1NC(=O)C1CCN(C(=O)C(C)(C)C)CC1 +491312,CCCCNC(=O)c1ccccc1NC(=O)C1CCN(C(=O)C(C)(C)C)CC1,388.25947,[M+H]+,20.0,val,CCCCNC(=O)c1ccccc1NC(=O)C1CCN(C(=O)C(C)(C)C)CC1 +491313,CCCCNC(=O)c1ccccc1NC(=O)C1CCN(C(=O)C(C)(C)C)CC1,388.25947,[M+H]+,20.0,val,CCCCNC(=O)c1ccccc1NC(=O)C1CCN(C(=O)C(C)(C)C)CC1 +491314,CCCCNC(=O)c1ccccc1NC(=O)C1CCN(C(=O)C(C)(C)C)CC1,388.25947,[M+H]+,60.0,val,CCCCNC(=O)c1ccccc1NC(=O)C1CCN(C(=O)C(C)(C)C)CC1 +491315,CCCCNC(=O)c1ccccc1NC(=O)C1CCN(C(=O)C(C)(C)C)CC1,388.25947,[M+H]+,30.0,val,CCCCNC(=O)c1ccccc1NC(=O)C1CCN(C(=O)C(C)(C)C)CC1 +491316,CCCCNC(=O)c1ccccc1NC(=O)C1CCN(C(=O)C(C)(C)C)CC1,388.25947,[M+H]+,20.0,val,CCCCNC(=O)c1ccccc1NC(=O)C1CCN(C(=O)C(C)(C)C)CC1 +491317,CCCCNC(=O)c1ccccc1NC(=O)C1CCN(C(=O)C(C)(C)C)CC1,388.25947,[M+H]+,60.0,val,CCCCNC(=O)c1ccccc1NC(=O)C1CCN(C(=O)C(C)(C)C)CC1 +491318,CCCCNC(=O)c1ccccc1NC(=O)C1CCN(C(=O)C(C)(C)C)CC1,388.25947,[M+H]+,30.0,val,CCCCNC(=O)c1ccccc1NC(=O)C1CCN(C(=O)C(C)(C)C)CC1 +491319,CCCCNC(=O)c1ccccc1NC(=O)C1CCN(C(=O)C(C)(C)C)CC1,388.25947,[M+H]+,20.0,val,CCCCNC(=O)c1ccccc1NC(=O)C1CCN(C(=O)C(C)(C)C)CC1 +491320,CC(C)C(=O)Nc1ccc(C(=O)NCCNC(=O)CCC2CCCCC2)cc1,386.24492,[M-H]-,20.0,val,CC(C)C(=O)Nc1ccc(C(=O)NCCNC(=O)CCC2CCCCC2)cc1 +491321,CC(C)C(=O)Nc1ccc(C(=O)NCCNC(=O)CCC2CCCCC2)cc1,386.24492,[M-H]-,20.0,val,CC(C)C(=O)Nc1ccc(C(=O)NCCNC(=O)CCC2CCCCC2)cc1 +491322,CC(C)C(=O)Nc1ccc(C(=O)NCCNC(=O)CCC2CCCCC2)cc1,386.24492,[M-H]-,60.0,val,CC(C)C(=O)Nc1ccc(C(=O)NCCNC(=O)CCC2CCCCC2)cc1 +491323,CC(C)C(=O)Nc1ccc(C(=O)NCCNC(=O)CCC2CCCCC2)cc1,386.24492,[M-H]-,20.0,val,CC(C)C(=O)Nc1ccc(C(=O)NCCNC(=O)CCC2CCCCC2)cc1 +491324,CC(C)C(=O)Nc1ccc(C(=O)NCCNC(=O)CCC2CCCCC2)cc1,386.24492,[M-H]-,60.0,val,CC(C)C(=O)Nc1ccc(C(=O)NCCNC(=O)CCC2CCCCC2)cc1 +491325,CC(C)C(=O)Nc1ccc(C(=O)NCCNC(=O)CCC2CCCCC2)cc1,432.25039,[M+FA]-,20.0,val,CC(C)C(=O)Nc1ccc(C(=O)NCCNC(=O)CCC2CCCCC2)cc1 +491326,CC(C)C(=O)Nc1ccc(C(=O)NCCNC(=O)CCC2CCCCC2)cc1,432.25039,[M+FA]-,20.0,val,CC(C)C(=O)Nc1ccc(C(=O)NCCNC(=O)CCC2CCCCC2)cc1 +491327,CC(C)C(=O)Nc1ccc(C(=O)NCCNC(=O)CCC2CCCCC2)cc1,432.25039,[M+FA]-,60.0,val,CC(C)C(=O)Nc1ccc(C(=O)NCCNC(=O)CCC2CCCCC2)cc1 +491328,CC(C)C(=O)Nc1ccc(C(=O)NCCNC(=O)CCC2CCCCC2)cc1,432.25039,[M+FA]-,15.0,val,CC(C)C(=O)Nc1ccc(C(=O)NCCNC(=O)CCC2CCCCC2)cc1 +491329,CC(C)C(=O)Nc1ccc(C(=O)NCCNC(=O)CCC2CCCCC2)cc1,432.25039,[M+FA]-,20.0,val,CC(C)C(=O)Nc1ccc(C(=O)NCCNC(=O)CCC2CCCCC2)cc1 +491330,CC(C)C(=O)Nc1ccc(C(=O)NCCNC(=O)CCC2CCCCC2)cc1,388.25947,[M+H]+,30.0,val,CC(C)C(=O)Nc1ccc(C(=O)NCCNC(=O)CCC2CCCCC2)cc1 +491331,CC(C)C(=O)Nc1ccc(C(=O)NCCNC(=O)CCC2CCCCC2)cc1,388.25947,[M+H]+,30.0,val,CC(C)C(=O)Nc1ccc(C(=O)NCCNC(=O)CCC2CCCCC2)cc1 +491332,CC(C)C(=O)Nc1ccc(C(=O)NCCNC(=O)CCC2CCCCC2)cc1,388.25947,[M+H]+,60.0,val,CC(C)C(=O)Nc1ccc(C(=O)NCCNC(=O)CCC2CCCCC2)cc1 +491333,CC(C)C(=O)Nc1ccc(C(=O)NCCNC(=O)CCC2CCCCC2)cc1,388.25947,[M+H]+,20.0,val,CC(C)C(=O)Nc1ccc(C(=O)NCCNC(=O)CCC2CCCCC2)cc1 +491334,CC(C)C(=O)Nc1ccc(C(=O)NCCNC(=O)CCC2CCCCC2)cc1,388.25947,[M+H]+,30.0,val,CC(C)C(=O)Nc1ccc(C(=O)NCCNC(=O)CCC2CCCCC2)cc1 +491335,CC(C)C1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)CO)CC1,373.24967,[M-H]-,20.0,val,CC(C)C1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)CO)CC1 +491336,CC(C)C1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)CO)CC1,373.24967,[M-H]-,20.0,val,CC(C)C1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)CO)CC1 +491337,CC(C)C1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)CO)CC1,373.24967,[M-H]-,60.0,val,CC(C)C1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)CO)CC1 +491338,CC(C)C1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)CO)CC1,373.24967,[M-H]-,30.0,val,CC(C)C1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)CO)CC1 +491339,CC(C)C1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)CO)CC1,373.24967,[M-H]-,20.0,val,CC(C)C1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)CO)CC1 +491340,CC(C)C1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)CO)CC1,419.25515,[M+FA]-,20.0,val,CC(C)C1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)CO)CC1 +491341,CC(C)C1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)CO)CC1,419.25515,[M+FA]-,20.0,val,CC(C)C1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)CO)CC1 +491342,CC(C)C1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)CO)CC1,419.25515,[M+FA]-,60.0,val,CC(C)C1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)CO)CC1 +491343,CC(C)C1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)CO)CC1,419.25515,[M+FA]-,15.0,val,CC(C)C1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)CO)CC1 +491344,CC(C)C1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)CO)CC1,419.25515,[M+FA]-,20.0,val,CC(C)C1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)CO)CC1 +491345,CC(C)C1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)CO)CC1,357.25366,[M+H-H2O]+,20.0,val,CC(C)C1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)CO)CC1 +491346,CC(C)C1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)CO)CC1,357.25366,[M+H-H2O]+,20.0,val,CC(C)C1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)CO)CC1 +491347,CC(C)C1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)CO)CC1,357.25366,[M+H-H2O]+,30.0,val,CC(C)C1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)CO)CC1 +491348,CC(C)C1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)CO)CC1,357.25366,[M+H-H2O]+,20.0,val,CC(C)C1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)CO)CC1 +491349,CC(C)C1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)CO)CC1,357.25366,[M+H-H2O]+,20.0,val,CC(C)C1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)CO)CC1 +491350,CC(C)C1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)CO)CC1,375.26422,[M+H]+,20.0,val,CC(C)C1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)CO)CC1 +491351,CC(C)C1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)CO)CC1,375.26422,[M+H]+,20.0,val,CC(C)C1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)CO)CC1 +491352,CC(C)C1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)CO)CC1,375.26422,[M+H]+,60.0,val,CC(C)C1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)CO)CC1 +491353,CC(C)C1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)CO)CC1,375.26422,[M+H]+,15.0,val,CC(C)C1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)CO)CC1 +491354,CC(C)C1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)CO)CC1,375.26422,[M+H]+,20.0,val,CC(C)C1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)CO)CC1 +491355,NCCCNCCCCNCCCNC(=O)Cc1cccc2ccccc12,371.28054,[M+H]+,20.0,val,NCCCNCCCCNCCCNC(=O)Cc1cccc2ccccc12 +491356,NCCCNCCCCNCCCNC(=O)Cc1cccc2ccccc12,371.28054,[M+H]+,20.0,val,NCCCNCCCCNCCCNC(=O)Cc1cccc2ccccc12 +491357,NCCCNCCCCNCCCNC(=O)Cc1cccc2ccccc12,371.28054,[M+H]+,60.0,val,NCCCNCCCCNCCCNC(=O)Cc1cccc2ccccc12 +491358,NCCCNCCCCNCCCNC(=O)Cc1cccc2ccccc12,371.28054,[M+H]+,30.0,val,NCCCNCCCCNCCCNC(=O)Cc1cccc2ccccc12 +491359,NCCCNCCCCNCCCNC(=O)Cc1cccc2ccccc12,371.28054,[M+H]+,20.0,val,NCCCNCCCCNCCCNC(=O)Cc1cccc2ccccc12 +491360,NCCCNCCCCNCCCNC(=O)Cc1cccc2ccccc12,371.28054,[M+H]+,60.0,val,NCCCNCCCCNCCCNC(=O)Cc1cccc2ccccc12 +491361,NCCCNCCCCNCCCNC(=O)Cc1cccc2ccccc12,371.28054,[M+H]+,30.0,val,NCCCNCCCCNCCCNC(=O)Cc1cccc2ccccc12 +491362,NCCCNCCCCNCCCNC(=O)Cc1cccc2ccccc12,371.28054,[M+H]+,20.0,val,NCCCNCCCCNCCCNC(=O)Cc1cccc2ccccc12 +491363,NCCCNCCCCNCCCNC(=O)Cc1cccc2ccccc12,371.28054,[M+H]+,20.0,val,NCCCNCCCCNCCCNC(=O)Cc1cccc2ccccc12 +491364,NCCCNCCCCNCCCNC(=O)Cc1cccc2ccccc12,371.28054,[M+H]+,20.0,val,NCCCNCCCCNCCCNC(=O)Cc1cccc2ccccc12 +491365,NCCCNCCCCNCCCNC(=O)Cc1cccc2ccccc12,371.28054,[M+H]+,60.0,val,NCCCNCCCCNCCCNC(=O)Cc1cccc2ccccc12 +491366,NCCCNCCCCNCCCNC(=O)Cc1cccc2ccccc12,371.28054,[M+H]+,30.0,val,NCCCNCCCCNCCCNC(=O)Cc1cccc2ccccc12 +491367,NCCCNCCCCNCCCNC(=O)Cc1cccc2ccccc12,371.28054,[M+H]+,20.0,val,NCCCNCCCCNCCCNC(=O)Cc1cccc2ccccc12 +491368,NCCCNCCCCNCCCNC(=O)Cc1cccc2ccccc12,371.28054,[M+H]+,60.0,val,NCCCNCCCCNCCCNC(=O)Cc1cccc2ccccc12 +491369,NCCCNCCCCNCCCNC(=O)Cc1cccc2ccccc12,371.28054,[M+H]+,30.0,val,NCCCNCCCCNCCCNC(=O)Cc1cccc2ccccc12 +491370,NCCCNCCCCNCCCNC(=O)Cc1cccc2ccccc12,371.28054,[M+H]+,20.0,val,NCCCNCCCCNCCCNC(=O)Cc1cccc2ccccc12 +491371,CC(C)N1CCN(CC#CCOC2CCN(c3cc(=O)n(C)c(=O)n3C)CC2)CC1,418.28127,[M+H]+,20.0,val,CC(C)N1CCN(CC#CCOC2CCN(c3cc(=O)n(C)c(=O)n3C)CC2)CC1 +491372,CC(C)N1CCN(CC#CCOC2CCN(c3cc(=O)n(C)c(=O)n3C)CC2)CC1,418.28127,[M+H]+,20.0,val,CC(C)N1CCN(CC#CCOC2CCN(c3cc(=O)n(C)c(=O)n3C)CC2)CC1 +491373,CC(C)N1CCN(CC#CCOC2CCN(c3cc(=O)n(C)c(=O)n3C)CC2)CC1,418.28127,[M+H]+,45.0,val,CC(C)N1CCN(CC#CCOC2CCN(c3cc(=O)n(C)c(=O)n3C)CC2)CC1 +491374,CC(C)N1CCN(CC#CCOC2CCN(c3cc(=O)n(C)c(=O)n3C)CC2)CC1,418.28127,[M+H]+,60.0,val,CC(C)N1CCN(CC#CCOC2CCN(c3cc(=O)n(C)c(=O)n3C)CC2)CC1 +491375,CC(C)N1CCN(CC#CCOC2CCN(c3cc(=O)n(C)c(=O)n3C)CC2)CC1,418.28127,[M+H]+,20.0,val,CC(C)N1CCN(CC#CCOC2CCN(c3cc(=O)n(C)c(=O)n3C)CC2)CC1 +491376,CC(C)N1CCN(CC#CCOC2CCN(c3cc(=O)n(C)c(=O)n3C)CC2)CC1,418.28127,[M+H]+,45.0,val,CC(C)N1CCN(CC#CCOC2CCN(c3cc(=O)n(C)c(=O)n3C)CC2)CC1 +491377,CC(C)N1CCN(CC#CCOC2CCN(c3cc(=O)n(C)c(=O)n3C)CC2)CC1,418.28127,[M+H]+,60.0,val,CC(C)N1CCN(CC#CCOC2CCN(c3cc(=O)n(C)c(=O)n3C)CC2)CC1 +491378,CC(C)N1CCN(CC#CCOC2CCN(c3cc(=O)n(C)c(=O)n3C)CC2)CC1,418.28127,[M+H]+,20.0,val,CC(C)N1CCN(CC#CCOC2CCN(c3cc(=O)n(C)c(=O)n3C)CC2)CC1 +491379,CCCCCCCCCCCCCCCc1c(C(=O)O)c(O)ccc1,347.25917,[M-H]-,20.0,val,CCCCCCCCCCCCCCCc1cccc(O)c1C(=O)O +491380,CCCCCCCCCCCCCCCc1c(C(=O)O)c(O)ccc1,347.25917,[M-H]-,20.0,val,CCCCCCCCCCCCCCCc1cccc(O)c1C(=O)O +491381,CCCCCCCCCCCCCCCc1c(C(=O)O)c(O)ccc1,347.25917,[M-H]-,60.0,val,CCCCCCCCCCCCCCCc1cccc(O)c1C(=O)O +491382,CCCCCCCCCCCCCCCc1c(C(=O)O)c(O)ccc1,347.25917,[M-H]-,20.0,val,CCCCCCCCCCCCCCCc1cccc(O)c1C(=O)O +491383,CCCCCCCCCCCCCCCc1c(C(=O)O)c(O)ccc1,347.25917,[M-H]-,45.0,val,CCCCCCCCCCCCCCCc1cccc(O)c1C(=O)O +491384,C=C1CCC2C(C)(C)CC(=O)CC2(C)C1CCC(C)CCOC(C)=O,349.27372,[M+H]+,20.0,val,C=C1CCC2C(C)(C)CC(=O)CC2(C)C1CCC(C)CCOC(C)=O +491385,C=C1CCC2C(C)(C)CC(=O)CC2(C)C1CCC(C)CCOC(C)=O,349.27372,[M+H]+,20.0,val,C=C1CCC2C(C)(C)CC(=O)CC2(C)C1CCC(C)CCOC(C)=O +491386,C=C1CCC2C(C)(C)CC(=O)CC2(C)C1CCC(C)CCOC(C)=O,349.27372,[M+H]+,60.0,val,C=C1CCC2C(C)(C)CC(=O)CC2(C)C1CCC(C)CCOC(C)=O +491387,C=C1CCC2C(C)(C)CC(=O)CC2(C)C1CCC(C)CCOC(C)=O,349.27372,[M+H]+,30.0,val,C=C1CCC2C(C)(C)CC(=O)CC2(C)C1CCC(C)CCOC(C)=O +491388,C=C1CCC2C(C)(C)CC(=O)CC2(C)C1CCC(C)CCOC(C)=O,349.27372,[M+H]+,20.0,val,C=C1CCC2C(C)(C)CC(=O)CC2(C)C1CCC(C)CCOC(C)=O +491389,C=C1CCC2C(C)(C)CC(=O)CC2(C)C1CCC(C)CCOC(C)=O,349.27372,[M+H]+,60.0,val,C=C1CCC2C(C)(C)CC(=O)CC2(C)C1CCC(C)CCOC(C)=O +491390,C=C1CCC2C(C)(C)CC(=O)CC2(C)C1CCC(C)CCOC(C)=O,349.27372,[M+H]+,30.0,val,C=C1CCC2C(C)(C)CC(=O)CC2(C)C1CCC(C)CCOC(C)=O +491391,C=C1CCC2C(C)(C)CC(=O)CC2(C)C1CCC(C)CCOC(C)=O,349.27372,[M+H]+,20.0,val,C=C1CCC2C(C)(C)CC(=O)CC2(C)C1CCC(C)CCOC(C)=O +491392,C=C1CCC2C(C)(C)CC(=O)CC2(C)C1CCC(C)CCOC(C)=O,366.30027,[M+NH4]+,20.0,val,C=C1CCC2C(C)(C)CC(=O)CC2(C)C1CCC(C)CCOC(C)=O +491393,C=C1CCC2C(C)(C)CC(=O)CC2(C)C1CCC(C)CCOC(C)=O,366.30027,[M+NH4]+,20.0,val,C=C1CCC2C(C)(C)CC(=O)CC2(C)C1CCC(C)CCOC(C)=O +491394,C=C1CCC2C(C)(C)CC(=O)CC2(C)C1CCC(C)CCOC(C)=O,366.30027,[M+NH4]+,60.0,val,C=C1CCC2C(C)(C)CC(=O)CC2(C)C1CCC(C)CCOC(C)=O +491395,C=C1CCC2C(C)(C)CC(=O)CC2(C)C1CCC(C)CCOC(C)=O,366.30027,[M+NH4]+,15.0,val,C=C1CCC2C(C)(C)CC(=O)CC2(C)C1CCC(C)CCOC(C)=O +491396,C=C1CCC2C(C)(C)CC(=O)CC2(C)C1CCC(C)CCOC(C)=O,366.30027,[M+NH4]+,20.0,val,C=C1CCC2C(C)(C)CC(=O)CC2(C)C1CCC(C)CCOC(C)=O +491397,C=C1CCC2C(C)(C)CC(=O)CC2(C)C1CCC(C)CCOC(C)=O,371.25566,[M+Na]+,20.0,val,C=C1CCC2C(C)(C)CC(=O)CC2(C)C1CCC(C)CCOC(C)=O +491398,C=C1CCC2C(C)(C)CC(=O)CC2(C)C1CCC(C)CCOC(C)=O,371.25566,[M+Na]+,20.0,val,C=C1CCC2C(C)(C)CC(=O)CC2(C)C1CCC(C)CCOC(C)=O +491399,COC1OC(OC)C(O)(CCC2(C)C(C)CCC3(C)C2CC(O)C(O)C32CO2)C1O,475.25487,[M+FA]-,20.0,val,COC1OC(OC)C(O)(CCC2(C)C(C)CCC3(C)C2CC(O)C(O)C32CO2)C1O +491400,COC1OC(OC)C(O)(CCC2(C)C(C)CCC3(C)C2CC(O)C(O)C32CO2)C1O,475.25487,[M+FA]-,20.0,val,COC1OC(OC)C(O)(CCC2(C)C(C)CCC3(C)C2CC(O)C(O)C32CO2)C1O +491401,COC1OC(OC)C(O)(CCC2(C)C(C)CCC3(C)C2CC(O)C(O)C32CO2)C1O,475.25487,[M+FA]-,60.0,val,COC1OC(OC)C(O)(CCC2(C)C(C)CCC3(C)C2CC(O)C(O)C32CO2)C1O +491402,COC1OC(OC)C(O)(CCC2(C)C(C)CCC3(C)C2CC(O)C(O)C32CO2)C1O,475.25487,[M+FA]-,30.0,val,COC1OC(OC)C(O)(CCC2(C)C(C)CCC3(C)C2CC(O)C(O)C32CO2)C1O +491403,COC1OC(OC)C(O)(CCC2(C)C(C)CCC3(C)C2CC(O)C(O)C32CO2)C1O,475.25487,[M+FA]-,20.0,val,COC1OC(OC)C(O)(CCC2(C)C(C)CCC3(C)C2CC(O)C(O)C32CO2)C1O +491404,COC1OC(OC)C(O)(CCC2(C)C(C)CCC3(C)C2CC(O)C(O)C32CO2)C1O,475.25487,[M+FA]-,20.0,val,COC1OC(OC)C(O)(CCC2(C)C(C)CCC3(C)C2CC(O)C(O)C32CO2)C1O +491405,COC1OC(OC)C(O)(CCC2(C)C(C)CCC3(C)C2CC(O)C(O)C32CO2)C1O,475.25487,[M+FA]-,20.0,val,COC1OC(OC)C(O)(CCC2(C)C(C)CCC3(C)C2CC(O)C(O)C32CO2)C1O +491406,COC1OC(OC)C(O)(CCC2(C)C(C)CCC3(C)C2CC(O)C(O)C32CO2)C1O,475.25487,[M+FA]-,60.0,val,COC1OC(OC)C(O)(CCC2(C)C(C)CCC3(C)C2CC(O)C(O)C32CO2)C1O +491407,COC1OC(OC)C(O)(CCC2(C)C(C)CCC3(C)C2CC(O)C(O)C32CO2)C1O,475.25487,[M+FA]-,30.0,val,COC1OC(OC)C(O)(CCC2(C)C(C)CCC3(C)C2CC(O)C(O)C32CO2)C1O +491408,COC1OC(OC)C(O)(CCC2(C)C(C)CCC3(C)C2CC(O)C(O)C32CO2)C1O,475.25487,[M+FA]-,20.0,val,COC1OC(OC)C(O)(CCC2(C)C(C)CCC3(C)C2CC(O)C(O)C32CO2)C1O +491409,COC1OC(OC)C(O)(CCC2(C)C(C)CCC3(C)C2CC(O)C(O)C32CO2)C1O,448.29049,[M+NH4]+,15.0,val,COC1OC(OC)C(O)(CCC2(C)C(C)CCC3(C)C2CC(O)C(O)C32CO2)C1O +491410,COC1OC(OC)C(O)(CCC2(C)C(C)CCC3(C)C2CC(O)C(O)C32CO2)C1O,448.29049,[M+NH4]+,15.0,val,COC1OC(OC)C(O)(CCC2(C)C(C)CCC3(C)C2CC(O)C(O)C32CO2)C1O +491411,COC1OC(OC)C(O)(CCC2(C)C(C)CCC3(C)C2CC(O)C(O)C32CO2)C1O,448.29049,[M+NH4]+,20.0,val,COC1OC(OC)C(O)(CCC2(C)C(C)CCC3(C)C2CC(O)C(O)C32CO2)C1O +491412,COC1OC(OC)C(O)(CCC2(C)C(C)CCC3(C)C2CC(O)C(O)C32CO2)C1O,448.29049,[M+NH4]+,60.0,val,COC1OC(OC)C(O)(CCC2(C)C(C)CCC3(C)C2CC(O)C(O)C32CO2)C1O +491413,COC1OC(OC)C(O)(CCC2(C)C(C)CCC3(C)C2CC(O)C(O)C32CO2)C1O,448.29049,[M+NH4]+,15.0,val,COC1OC(OC)C(O)(CCC2(C)C(C)CCC3(C)C2CC(O)C(O)C32CO2)C1O +491414,CCCCCCCCCCCC[N+](C)(C)CCOc1ccccc1,334.31044,[M]+,20.0,val,CCCCCCCCCCCC[N+](C)(C)CCOc1ccccc1 +491415,CCCCCCCCCCCC[N+](C)(C)CCOc1ccccc1,334.31044,[M]+,20.0,val,CCCCCCCCCCCC[N+](C)(C)CCOc1ccccc1 +491416,CCCCCCCCCCCC[N+](C)(C)CCOc1ccccc1,334.31044,[M]+,60.0,val,CCCCCCCCCCCC[N+](C)(C)CCOc1ccccc1 +491417,CCCCCCCCCCCC[N+](C)(C)CCOc1ccccc1,334.31044,[M]+,20.0,val,CCCCCCCCCCCC[N+](C)(C)CCOc1ccccc1 +491418,CCCCCCCCCCCC[N+](C)(C)CCOc1ccccc1,334.31044,[M]+,45.0,val,CCCCCCCCCCCC[N+](C)(C)CCOc1ccccc1 +491419,CCCCCCCCCCCC[N+](C)(C)CCOc1ccccc1,334.31044,[M]+,60.0,val,CCCCCCCCCCCC[N+](C)(C)CCOc1ccccc1 +491420,CCCCCCCCCCCC[N+](C)(C)CCOc1ccccc1,334.31044,[M]+,20.0,val,CCCCCCCCCCCC[N+](C)(C)CCOc1ccccc1 +491421,CCCCCCCCCCCC[N+](C)(C)CCOc1ccccc1,334.31044,[M]+,20.0,val,CCCCCCCCCCCC[N+](C)(C)CCOc1ccccc1 +491422,CCCCCCCCCCCC[N+](C)(C)CCOc1ccccc1,334.31044,[M]+,20.0,val,CCCCCCCCCCCC[N+](C)(C)CCOc1ccccc1 +491423,CCCCCCCCCCCC[N+](C)(C)CCOc1ccccc1,334.31044,[M]+,60.0,val,CCCCCCCCCCCC[N+](C)(C)CCOc1ccccc1 +491424,CCCCCCCCCCCC[N+](C)(C)CCOc1ccccc1,334.31044,[M]+,20.0,val,CCCCCCCCCCCC[N+](C)(C)CCOc1ccccc1 +491425,CCCCCCCCCCCC[N+](C)(C)CCOc1ccccc1,334.31044,[M]+,45.0,val,CCCCCCCCCCCC[N+](C)(C)CCOc1ccccc1 +491426,CCCCCCCCCCCC[N+](C)(C)CCOc1ccccc1,334.31044,[M]+,60.0,val,CCCCCCCCCCCC[N+](C)(C)CCOc1ccccc1 +491427,CCCCCCCCCCCC[N+](C)(C)CCOc1ccccc1,334.31044,[M]+,20.0,val,CCCCCCCCCCCC[N+](C)(C)CCOc1ccccc1 +491428,CCCCCCCCCCCC[N+](C)(C)CCOc1ccccc1,334.31044,[M]+,45.0,val,CCCCCCCCCCCC[N+](C)(C)CCOc1ccccc1 +491429,[O-][n+]1cccc(-c2c([C@@H](Nc3c4ncccc4ncn3)C(F)(F)F)cc3cccc(Cl)c3n2)c1,481.0797,[M-H]-,20.0,val,[O-][n+]1cccc(-c2nc3c(Cl)cccc3cc2[C@@H](Nc2ncnc3cccnc23)C(F)(F)F)c1 +491430,[O-][n+]1cccc(-c2c([C@@H](Nc3c4ncccc4ncn3)C(F)(F)F)cc3cccc(Cl)c3n2)c1,481.0797,[M-H]-,20.0,val,[O-][n+]1cccc(-c2nc3c(Cl)cccc3cc2[C@@H](Nc2ncnc3cccnc23)C(F)(F)F)c1 +491431,[O-][n+]1cccc(-c2c([C@@H](Nc3c4ncccc4ncn3)C(F)(F)F)cc3cccc(Cl)c3n2)c1,481.0797,[M-H]-,60.0,val,[O-][n+]1cccc(-c2nc3c(Cl)cccc3cc2[C@@H](Nc2ncnc3cccnc23)C(F)(F)F)c1 +491432,[O-][n+]1cccc(-c2c([C@@H](Nc3c4ncccc4ncn3)C(F)(F)F)cc3cccc(Cl)c3n2)c1,481.0797,[M-H]-,30.0,val,[O-][n+]1cccc(-c2nc3c(Cl)cccc3cc2[C@@H](Nc2ncnc3cccnc23)C(F)(F)F)c1 +491433,[O-][n+]1cccc(-c2c([C@@H](Nc3c4ncccc4ncn3)C(F)(F)F)cc3cccc(Cl)c3n2)c1,481.0797,[M-H]-,20.0,val,[O-][n+]1cccc(-c2nc3c(Cl)cccc3cc2[C@@H](Nc2ncnc3cccnc23)C(F)(F)F)c1 +491434,[O-][n+]1cccc(-c2c([C@@H](Nc3c4ncccc4ncn3)C(F)(F)F)cc3cccc(Cl)c3n2)c1,483.09425,[M+H]+,20.0,val,[O-][n+]1cccc(-c2nc3c(Cl)cccc3cc2[C@@H](Nc2ncnc3cccnc23)C(F)(F)F)c1 +491435,[O-][n+]1cccc(-c2c([C@@H](Nc3c4ncccc4ncn3)C(F)(F)F)cc3cccc(Cl)c3n2)c1,483.09425,[M+H]+,20.0,val,[O-][n+]1cccc(-c2nc3c(Cl)cccc3cc2[C@@H](Nc2ncnc3cccnc23)C(F)(F)F)c1 +491436,[O-][n+]1cccc(-c2c([C@@H](Nc3c4ncccc4ncn3)C(F)(F)F)cc3cccc(Cl)c3n2)c1,483.09425,[M+H]+,60.0,val,[O-][n+]1cccc(-c2nc3c(Cl)cccc3cc2[C@@H](Nc2ncnc3cccnc23)C(F)(F)F)c1 +491437,[O-][n+]1cccc(-c2c([C@@H](Nc3c4ncccc4ncn3)C(F)(F)F)cc3cccc(Cl)c3n2)c1,483.09425,[M+H]+,20.0,val,[O-][n+]1cccc(-c2nc3c(Cl)cccc3cc2[C@@H](Nc2ncnc3cccnc23)C(F)(F)F)c1 +491438,[O-][n+]1cccc(-c2c([C@@H](Nc3c4ncccc4ncn3)C(F)(F)F)cc3cccc(Cl)c3n2)c1,483.09425,[M+H]+,45.0,val,[O-][n+]1cccc(-c2nc3c(Cl)cccc3cc2[C@@H](Nc2ncnc3cccnc23)C(F)(F)F)c1 +491439,[O-][n+]1cccc(-c2c([C@@H](Nc3c4ncccc4ncn3)C(F)(F)F)cc3cccc(Cl)c3n2)c1,483.09425,[M+H]+,60.0,val,[O-][n+]1cccc(-c2nc3c(Cl)cccc3cc2[C@@H](Nc2ncnc3cccnc23)C(F)(F)F)c1 +491440,[O-][n+]1cccc(-c2c([C@@H](Nc3c4ncccc4ncn3)C(F)(F)F)cc3cccc(Cl)c3n2)c1,483.09425,[M+H]+,20.0,val,[O-][n+]1cccc(-c2nc3c(Cl)cccc3cc2[C@@H](Nc2ncnc3cccnc23)C(F)(F)F)c1 +491441,[O-][n+]1cccc(-c2c([C@@H](Nc3c4ncccc4ncn3)C(F)(F)F)cc3cccc(Cl)c3n2)c1,483.09425,[M+H]+,45.0,val,[O-][n+]1cccc(-c2nc3c(Cl)cccc3cc2[C@@H](Nc2ncnc3cccnc23)C(F)(F)F)c1 +491442,[O-][n+]1cccc(-c2c([C@@H](Nc3c4ncccc4ncn3)C(F)(F)F)cc3cccc(Cl)c3n2)c1,483.09425,[M+H]+,20.0,val,[O-][n+]1cccc(-c2nc3c(Cl)cccc3cc2[C@@H](Nc2ncnc3cccnc23)C(F)(F)F)c1 +491443,[O-][n+]1cccc(-c2c([C@@H](Nc3c4ncccc4ncn3)C(F)(F)F)cc3cccc(Cl)c3n2)c1,483.09425,[M+H]+,20.0,val,[O-][n+]1cccc(-c2nc3c(Cl)cccc3cc2[C@@H](Nc2ncnc3cccnc23)C(F)(F)F)c1 +491444,[O-][n+]1cccc(-c2c([C@@H](Nc3c4ncccc4ncn3)C(F)(F)F)cc3cccc(Cl)c3n2)c1,483.09425,[M+H]+,60.0,val,[O-][n+]1cccc(-c2nc3c(Cl)cccc3cc2[C@@H](Nc2ncnc3cccnc23)C(F)(F)F)c1 +491445,[O-][n+]1cccc(-c2c([C@@H](Nc3c4ncccc4ncn3)C(F)(F)F)cc3cccc(Cl)c3n2)c1,483.09425,[M+H]+,20.0,val,[O-][n+]1cccc(-c2nc3c(Cl)cccc3cc2[C@@H](Nc2ncnc3cccnc23)C(F)(F)F)c1 +491446,[O-][n+]1cccc(-c2c([C@@H](Nc3c4ncccc4ncn3)C(F)(F)F)cc3cccc(Cl)c3n2)c1,483.09425,[M+H]+,45.0,val,[O-][n+]1cccc(-c2nc3c(Cl)cccc3cc2[C@@H](Nc2ncnc3cccnc23)C(F)(F)F)c1 +491447,[O-][n+]1cccc(-c2c([C@@H](Nc3c4ncccc4ncn3)C(F)(F)F)cc3cccc(Cl)c3n2)c1,483.09425,[M+H]+,60.0,val,[O-][n+]1cccc(-c2nc3c(Cl)cccc3cc2[C@@H](Nc2ncnc3cccnc23)C(F)(F)F)c1 +491448,[O-][n+]1cccc(-c2c([C@@H](Nc3c4ncccc4ncn3)C(F)(F)F)cc3cccc(Cl)c3n2)c1,483.09425,[M+H]+,20.0,val,[O-][n+]1cccc(-c2nc3c(Cl)cccc3cc2[C@@H](Nc2ncnc3cccnc23)C(F)(F)F)c1 +491449,[O-][n+]1cccc(-c2c([C@@H](Nc3c4ncccc4ncn3)C(F)(F)F)cc3cccc(Cl)c3n2)c1,483.09425,[M+H]+,20.0,val,[O-][n+]1cccc(-c2nc3c(Cl)cccc3cc2[C@@H](Nc2ncnc3cccnc23)C(F)(F)F)c1 +491450,[O-][n+]1cccc(-c2c([C@@H](Nc3c4ncccc4ncn3)C(F)(F)F)cc3cccc(Cl)c3n2)c1,483.09425,[M+H]+,20.0,val,[O-][n+]1cccc(-c2nc3c(Cl)cccc3cc2[C@@H](Nc2ncnc3cccnc23)C(F)(F)F)c1 +491451,[O-][n+]1cccc(-c2c([C@@H](Nc3c4ncccc4ncn3)C(F)(F)F)cc3cccc(Cl)c3n2)c1,483.09425,[M+H]+,60.0,val,[O-][n+]1cccc(-c2nc3c(Cl)cccc3cc2[C@@H](Nc2ncnc3cccnc23)C(F)(F)F)c1 +491452,[O-][n+]1cccc(-c2c([C@@H](Nc3c4ncccc4ncn3)C(F)(F)F)cc3cccc(Cl)c3n2)c1,483.09425,[M+H]+,20.0,val,[O-][n+]1cccc(-c2nc3c(Cl)cccc3cc2[C@@H](Nc2ncnc3cccnc23)C(F)(F)F)c1 +491453,[O-][n+]1cccc(-c2c([C@@H](Nc3c4ncccc4ncn3)C(F)(F)F)cc3cccc(Cl)c3n2)c1,483.09425,[M+H]+,45.0,val,[O-][n+]1cccc(-c2nc3c(Cl)cccc3cc2[C@@H](Nc2ncnc3cccnc23)C(F)(F)F)c1 +491454,[O-][n+]1cccc(-c2c([C@@H](Nc3c4ncccc4ncn3)C(F)(F)F)cc3cccc(Cl)c3n2)c1,483.09425,[M+H]+,60.0,val,[O-][n+]1cccc(-c2nc3c(Cl)cccc3cc2[C@@H](Nc2ncnc3cccnc23)C(F)(F)F)c1 +491455,[O-][n+]1cccc(-c2c([C@@H](Nc3c4ncccc4ncn3)C(F)(F)F)cc3cccc(Cl)c3n2)c1,483.09425,[M+H]+,20.0,val,[O-][n+]1cccc(-c2nc3c(Cl)cccc3cc2[C@@H](Nc2ncnc3cccnc23)C(F)(F)F)c1 +491456,[O-][n+]1cccc(-c2c([C@@H](Nc3c4ncccc4ncn3)C(F)(F)F)cc3cccc(Cl)c3n2)c1,483.09425,[M+H]+,45.0,val,[O-][n+]1cccc(-c2nc3c(Cl)cccc3cc2[C@@H](Nc2ncnc3cccnc23)C(F)(F)F)c1 +491457,O=C(Nc1cccc(-c2ccc3nnc(-c4ccncc4)n3n2)c1)c1c(F)cccc1F,427.11244,[M-H]-,20.0,val,O=C(Nc1cccc(-c2ccc3nnc(-c4ccncc4)n3n2)c1)c1c(F)cccc1F +491458,O=C(Nc1cccc(-c2ccc3nnc(-c4ccncc4)n3n2)c1)c1c(F)cccc1F,427.11244,[M-H]-,20.0,val,O=C(Nc1cccc(-c2ccc3nnc(-c4ccncc4)n3n2)c1)c1c(F)cccc1F +491459,O=C(Nc1cccc(-c2ccc3nnc(-c4ccncc4)n3n2)c1)c1c(F)cccc1F,427.11244,[M-H]-,60.0,val,O=C(Nc1cccc(-c2ccc3nnc(-c4ccncc4)n3n2)c1)c1c(F)cccc1F +491460,O=C(Nc1cccc(-c2ccc3nnc(-c4ccncc4)n3n2)c1)c1c(F)cccc1F,427.11244,[M-H]-,30.0,val,O=C(Nc1cccc(-c2ccc3nnc(-c4ccncc4)n3n2)c1)c1c(F)cccc1F +491461,O=C(Nc1cccc(-c2ccc3nnc(-c4ccncc4)n3n2)c1)c1c(F)cccc1F,427.11244,[M-H]-,20.0,val,O=C(Nc1cccc(-c2ccc3nnc(-c4ccncc4)n3n2)c1)c1c(F)cccc1F +491462,O=C(Nc1cccc(-c2ccc3nnc(-c4ccncc4)n3n2)c1)c1c(F)cccc1F,427.11244,[M-H]-,30.0,val,O=C(Nc1cccc(-c2ccc3nnc(-c4ccncc4)n3n2)c1)c1c(F)cccc1F +491463,O=C(Nc1cccc(-c2ccc3nnc(-c4ccncc4)n3n2)c1)c1c(F)cccc1F,427.11244,[M-H]-,60.0,val,O=C(Nc1cccc(-c2ccc3nnc(-c4ccncc4)n3n2)c1)c1c(F)cccc1F +491464,O=C(Nc1cccc(-c2ccc3nnc(-c4ccncc4)n3n2)c1)c1c(F)cccc1F,427.11244,[M-H]-,20.0,val,O=C(Nc1cccc(-c2ccc3nnc(-c4ccncc4)n3n2)c1)c1c(F)cccc1F +491465,O=C(Nc1cccc(-c2ccc3nnc(-c4ccncc4)n3n2)c1)c1c(F)cccc1F,429.12699,[M+H]+,20.0,val,O=C(Nc1cccc(-c2ccc3nnc(-c4ccncc4)n3n2)c1)c1c(F)cccc1F +491466,O=C(Nc1cccc(-c2ccc3nnc(-c4ccncc4)n3n2)c1)c1c(F)cccc1F,429.12699,[M+H]+,20.0,val,O=C(Nc1cccc(-c2ccc3nnc(-c4ccncc4)n3n2)c1)c1c(F)cccc1F +491467,O=C(Nc1cccc(-c2ccc3nnc(-c4ccncc4)n3n2)c1)c1c(F)cccc1F,429.12699,[M+H]+,60.0,val,O=C(Nc1cccc(-c2ccc3nnc(-c4ccncc4)n3n2)c1)c1c(F)cccc1F +491468,O=C(Nc1cccc(-c2ccc3nnc(-c4ccncc4)n3n2)c1)c1c(F)cccc1F,429.12699,[M+H]+,20.0,val,O=C(Nc1cccc(-c2ccc3nnc(-c4ccncc4)n3n2)c1)c1c(F)cccc1F +491469,O=C(Nc1cccc(-c2ccc3nnc(-c4ccncc4)n3n2)c1)c1c(F)cccc1F,429.12699,[M+H]+,60.0,val,O=C(Nc1cccc(-c2ccc3nnc(-c4ccncc4)n3n2)c1)c1c(F)cccc1F +491470,N#Cc1cc(C(=O)Nc2cc(-c3ccccc3)nn2-c2ccccc2)ccc1,363.12514,[M-H]-,20.0,val,N#Cc1cccc(C(=O)Nc2cc(-c3ccccc3)nn2-c2ccccc2)c1 +491471,N#Cc1cc(C(=O)Nc2cc(-c3ccccc3)nn2-c2ccccc2)ccc1,363.12514,[M-H]-,20.0,val,N#Cc1cccc(C(=O)Nc2cc(-c3ccccc3)nn2-c2ccccc2)c1 +491472,N#Cc1cc(C(=O)Nc2cc(-c3ccccc3)nn2-c2ccccc2)ccc1,363.12514,[M-H]-,60.0,val,N#Cc1cccc(C(=O)Nc2cc(-c3ccccc3)nn2-c2ccccc2)c1 +491473,N#Cc1cc(C(=O)Nc2cc(-c3ccccc3)nn2-c2ccccc2)ccc1,363.12514,[M-H]-,20.0,val,N#Cc1cccc(C(=O)Nc2cc(-c3ccccc3)nn2-c2ccccc2)c1 +491474,N#Cc1cc(C(=O)Nc2cc(-c3ccccc3)nn2-c2ccccc2)ccc1,363.12514,[M-H]-,45.0,val,N#Cc1cccc(C(=O)Nc2cc(-c3ccccc3)nn2-c2ccccc2)c1 +491475,N#Cc1cc(C(=O)Nc2cc(-c3ccccc3)nn2-c2ccccc2)ccc1,363.12514,[M-H]-,60.0,val,N#Cc1cccc(C(=O)Nc2cc(-c3ccccc3)nn2-c2ccccc2)c1 +491476,N#Cc1cc(C(=O)Nc2cc(-c3ccccc3)nn2-c2ccccc2)ccc1,363.12514,[M-H]-,20.0,val,N#Cc1cccc(C(=O)Nc2cc(-c3ccccc3)nn2-c2ccccc2)c1 +491477,N#Cc1cc(C(=O)Nc2cc(-c3ccccc3)nn2-c2ccccc2)ccc1,363.12514,[M-H]-,45.0,val,N#Cc1cccc(C(=O)Nc2cc(-c3ccccc3)nn2-c2ccccc2)c1 +491478,N#Cc1cc(C(=O)Nc2cc(-c3ccccc3)nn2-c2ccccc2)ccc1,365.13969,[M+H]+,20.0,val,N#Cc1cccc(C(=O)Nc2cc(-c3ccccc3)nn2-c2ccccc2)c1 +491479,N#Cc1cc(C(=O)Nc2cc(-c3ccccc3)nn2-c2ccccc2)ccc1,365.13969,[M+H]+,20.0,val,N#Cc1cccc(C(=O)Nc2cc(-c3ccccc3)nn2-c2ccccc2)c1 +491480,N#Cc1cc(C(=O)Nc2cc(-c3ccccc3)nn2-c2ccccc2)ccc1,365.13969,[M+H]+,60.0,val,N#Cc1cccc(C(=O)Nc2cc(-c3ccccc3)nn2-c2ccccc2)c1 +491481,N#Cc1cc(C(=O)Nc2cc(-c3ccccc3)nn2-c2ccccc2)ccc1,365.13969,[M+H]+,20.0,val,N#Cc1cccc(C(=O)Nc2cc(-c3ccccc3)nn2-c2ccccc2)c1 +491482,N#Cc1cc(C(=O)Nc2cc(-c3ccccc3)nn2-c2ccccc2)ccc1,365.13969,[M+H]+,45.0,val,N#Cc1cccc(C(=O)Nc2cc(-c3ccccc3)nn2-c2ccccc2)c1 +491483,COc1ccc(OC)c(NC(=O)c2ccc3c(c2)C(=O)N(c2ccc(Cl)cc2)C3=O)c1,435.07532,[M-H]-,20.0,val,COc1ccc(OC)c(NC(=O)c2ccc3c(c2)C(=O)N(c2ccc(Cl)cc2)C3=O)c1 +491484,COc1ccc(OC)c(NC(=O)c2ccc3c(c2)C(=O)N(c2ccc(Cl)cc2)C3=O)c1,435.07532,[M-H]-,20.0,val,COc1ccc(OC)c(NC(=O)c2ccc3c(c2)C(=O)N(c2ccc(Cl)cc2)C3=O)c1 +491485,COc1ccc(OC)c(NC(=O)c2ccc3c(c2)C(=O)N(c2ccc(Cl)cc2)C3=O)c1,435.07532,[M-H]-,45.0,val,COc1ccc(OC)c(NC(=O)c2ccc3c(c2)C(=O)N(c2ccc(Cl)cc2)C3=O)c1 +491486,COc1ccc(OC)c(NC(=O)c2ccc3c(c2)C(=O)N(c2ccc(Cl)cc2)C3=O)c1,435.07532,[M-H]-,60.0,val,COc1ccc(OC)c(NC(=O)c2ccc3c(c2)C(=O)N(c2ccc(Cl)cc2)C3=O)c1 +491487,COc1ccc(OC)c(NC(=O)c2ccc3c(c2)C(=O)N(c2ccc(Cl)cc2)C3=O)c1,435.07532,[M-H]-,20.0,val,COc1ccc(OC)c(NC(=O)c2ccc3c(c2)C(=O)N(c2ccc(Cl)cc2)C3=O)c1 +491488,COC(=O)COc1cc(-c2cccc(Cl)c2)nc2ccc(NC(=O)c3ccco3)cc12,435.07532,[M-H]-,20.0,val,COC(=O)COc1cc(-c2cccc(Cl)c2)nc2ccc(NC(=O)c3ccco3)cc12 +491489,COC(=O)COc1cc(-c2cccc(Cl)c2)nc2ccc(NC(=O)c3ccco3)cc12,435.07532,[M-H]-,20.0,val,COC(=O)COc1cc(-c2cccc(Cl)c2)nc2ccc(NC(=O)c3ccco3)cc12 +491490,COC(=O)COc1cc(-c2cccc(Cl)c2)nc2ccc(NC(=O)c3ccco3)cc12,435.07532,[M-H]-,30.0,val,COC(=O)COc1cc(-c2cccc(Cl)c2)nc2ccc(NC(=O)c3ccco3)cc12 +491491,COC(=O)COc1cc(-c2cccc(Cl)c2)nc2ccc(NC(=O)c3ccco3)cc12,435.07532,[M-H]-,20.0,val,COC(=O)COc1cc(-c2cccc(Cl)c2)nc2ccc(NC(=O)c3ccco3)cc12 +491492,COC(=O)COc1cc(-c2cccc(Cl)c2)nc2ccc(NC(=O)c3ccco3)cc12,437.08988,[M+H]+,20.0,val,COC(=O)COc1cc(-c2cccc(Cl)c2)nc2ccc(NC(=O)c3ccco3)cc12 +491493,COC(=O)COc1cc(-c2cccc(Cl)c2)nc2ccc(NC(=O)c3ccco3)cc12,437.08988,[M+H]+,20.0,val,COC(=O)COc1cc(-c2cccc(Cl)c2)nc2ccc(NC(=O)c3ccco3)cc12 +491494,COC(=O)COc1cc(-c2cccc(Cl)c2)nc2ccc(NC(=O)c3ccco3)cc12,437.08988,[M+H]+,60.0,val,COC(=O)COc1cc(-c2cccc(Cl)c2)nc2ccc(NC(=O)c3ccco3)cc12 +491495,COC(=O)COc1cc(-c2cccc(Cl)c2)nc2ccc(NC(=O)c3ccco3)cc12,437.08988,[M+H]+,20.0,val,COC(=O)COc1cc(-c2cccc(Cl)c2)nc2ccc(NC(=O)c3ccco3)cc12 +491496,COC(=O)COc1cc(-c2cccc(Cl)c2)nc2ccc(NC(=O)c3ccco3)cc12,437.08988,[M+H]+,60.0,val,COC(=O)COc1cc(-c2cccc(Cl)c2)nc2ccc(NC(=O)c3ccco3)cc12 +491497,O=C(c1ccc2nc[nH]c2c1)N1CCc2c(nc3cc(-c4ccccc4Cl)[nH]n3c2=O)C1,443.10287,[M-H]-,20.0,val,O=C(c1ccc2nc[nH]c2c1)N1CCc2c(nc3cc(-c4ccccc4Cl)[nH]n3c2=O)C1 +491498,O=C(c1ccc2nc[nH]c2c1)N1CCc2c(nc3cc(-c4ccccc4Cl)[nH]n3c2=O)C1,443.10287,[M-H]-,20.0,val,O=C(c1ccc2nc[nH]c2c1)N1CCc2c(nc3cc(-c4ccccc4Cl)[nH]n3c2=O)C1 +491499,O=C(c1ccc2nc[nH]c2c1)N1CCc2c(nc3cc(-c4ccccc4Cl)[nH]n3c2=O)C1,443.10287,[M-H]-,60.0,val,O=C(c1ccc2nc[nH]c2c1)N1CCc2c(nc3cc(-c4ccccc4Cl)[nH]n3c2=O)C1 +491500,O=C(c1ccc2nc[nH]c2c1)N1CCc2c(nc3cc(-c4ccccc4Cl)[nH]n3c2=O)C1,443.10287,[M-H]-,20.0,val,O=C(c1ccc2nc[nH]c2c1)N1CCc2c(nc3cc(-c4ccccc4Cl)[nH]n3c2=O)C1 +491501,O=C(c1ccc2nc[nH]c2c1)N1CCc2c(nc3cc(-c4ccccc4Cl)[nH]n3c2=O)C1,443.10287,[M-H]-,60.0,val,O=C(c1ccc2nc[nH]c2c1)N1CCc2c(nc3cc(-c4ccccc4Cl)[nH]n3c2=O)C1 +491502,O=C(c1ccc2nc[nH]c2c1)N1CCc2c(nc3cc(-c4ccccc4Cl)[nH]n3c2=O)C1,443.10287,[M-H]-,20.0,val,O=C(c1ccc2nc[nH]c2c1)N1CCc2c(nc3cc(-c4ccccc4Cl)[nH]n3c2=O)C1 +491503,O=C(c1ccc2nc[nH]c2c1)N1CCc2c(nc3cc(-c4ccccc4Cl)[nH]n3c2=O)C1,445.11743,[M+H]+,20.0,val,O=C(c1ccc2nc[nH]c2c1)N1CCc2c(nc3cc(-c4ccccc4Cl)[nH]n3c2=O)C1 +491504,O=C(c1ccc2nc[nH]c2c1)N1CCc2c(nc3cc(-c4ccccc4Cl)[nH]n3c2=O)C1,445.11743,[M+H]+,20.0,val,O=C(c1ccc2nc[nH]c2c1)N1CCc2c(nc3cc(-c4ccccc4Cl)[nH]n3c2=O)C1 +491505,O=C(c1ccc2nc[nH]c2c1)N1CCc2c(nc3cc(-c4ccccc4Cl)[nH]n3c2=O)C1,445.11743,[M+H]+,45.0,val,O=C(c1ccc2nc[nH]c2c1)N1CCc2c(nc3cc(-c4ccccc4Cl)[nH]n3c2=O)C1 +491506,O=C(c1ccc2nc[nH]c2c1)N1CCc2c(nc3cc(-c4ccccc4Cl)[nH]n3c2=O)C1,445.11743,[M+H]+,60.0,val,O=C(c1ccc2nc[nH]c2c1)N1CCc2c(nc3cc(-c4ccccc4Cl)[nH]n3c2=O)C1 +491507,O=C(c1ccc2nc[nH]c2c1)N1CCc2c(nc3cc(-c4ccccc4Cl)[nH]n3c2=O)C1,445.11743,[M+H]+,20.0,val,O=C(c1ccc2nc[nH]c2c1)N1CCc2c(nc3cc(-c4ccccc4Cl)[nH]n3c2=O)C1 +491508,O=C(c1ccc2nc[nH]c2c1)N1CCc2c(nc3cc(-c4ccccc4Cl)[nH]n3c2=O)C1,445.11743,[M+H]+,60.0,val,O=C(c1ccc2nc[nH]c2c1)N1CCc2c(nc3cc(-c4ccccc4Cl)[nH]n3c2=O)C1 +491509,O=C(c1ccc2nc[nH]c2c1)N1CCc2c(nc3cc(-c4ccccc4Cl)[nH]n3c2=O)C1,445.11743,[M+H]+,45.0,val,O=C(c1ccc2nc[nH]c2c1)N1CCc2c(nc3cc(-c4ccccc4Cl)[nH]n3c2=O)C1 +491510,O=C(c1ccc2nc[nH]c2c1)N1CCc2c(nc3cc(-c4ccccc4Cl)[nH]n3c2=O)C1,445.11743,[M+H]+,20.0,val,O=C(c1ccc2nc[nH]c2c1)N1CCc2c(nc3cc(-c4ccccc4Cl)[nH]n3c2=O)C1 +491511,Cc1nc2ccccc2c(=O)n1-c1cccc(NC(=O)c2ccc3c(c2)OCO3)c1,398.11463,[M-H]-,20.0,val,Cc1nc2ccccc2c(=O)n1-c1cccc(NC(=O)c2ccc3c(c2)OCO3)c1 +491512,Cc1nc2ccccc2c(=O)n1-c1cccc(NC(=O)c2ccc3c(c2)OCO3)c1,398.11463,[M-H]-,20.0,val,Cc1nc2ccccc2c(=O)n1-c1cccc(NC(=O)c2ccc3c(c2)OCO3)c1 +491513,Cc1nc2ccccc2c(=O)n1-c1cccc(NC(=O)c2ccc3c(c2)OCO3)c1,398.11463,[M-H]-,60.0,val,Cc1nc2ccccc2c(=O)n1-c1cccc(NC(=O)c2ccc3c(c2)OCO3)c1 +491514,Cc1nc2ccccc2c(=O)n1-c1cccc(NC(=O)c2ccc3c(c2)OCO3)c1,398.11463,[M-H]-,20.0,val,Cc1nc2ccccc2c(=O)n1-c1cccc(NC(=O)c2ccc3c(c2)OCO3)c1 +491515,Cc1nc2ccccc2c(=O)n1-c1cccc(NC(=O)c2ccc3c(c2)OCO3)c1,398.11463,[M-H]-,60.0,val,Cc1nc2ccccc2c(=O)n1-c1cccc(NC(=O)c2ccc3c(c2)OCO3)c1 +491516,Cc1nc2ccccc2c(=O)n1-c1cccc(NC(=O)c2ccc3c(c2)OCO3)c1,398.11463,[M-H]-,20.0,val,Cc1nc2ccccc2c(=O)n1-c1cccc(NC(=O)c2ccc3c(c2)OCO3)c1 +491517,Cc1nc2ccccc2c(=O)n1-c1cccc(NC(=O)c2ccc3c(c2)OCO3)c1,434.09131,[M+Cl]-,20.0,val,Cc1nc2ccccc2c(=O)n1-c1cccc(NC(=O)c2ccc3c(c2)OCO3)c1 +491518,Cc1nc2ccccc2c(=O)n1-c1cccc(NC(=O)c2ccc3c(c2)OCO3)c1,434.09131,[M+Cl]-,20.0,val,Cc1nc2ccccc2c(=O)n1-c1cccc(NC(=O)c2ccc3c(c2)OCO3)c1 +491519,Cc1nc2ccccc2c(=O)n1-c1cccc(NC(=O)c2ccc3c(c2)OCO3)c1,434.09131,[M+Cl]-,60.0,val,Cc1nc2ccccc2c(=O)n1-c1cccc(NC(=O)c2ccc3c(c2)OCO3)c1 +491520,Cc1nc2ccccc2c(=O)n1-c1cccc(NC(=O)c2ccc3c(c2)OCO3)c1,434.09131,[M+Cl]-,15.0,val,Cc1nc2ccccc2c(=O)n1-c1cccc(NC(=O)c2ccc3c(c2)OCO3)c1 +491521,Cc1nc2ccccc2c(=O)n1-c1cccc(NC(=O)c2ccc3c(c2)OCO3)c1,400.12918,[M+H]+,20.0,val,Cc1nc2ccccc2c(=O)n1-c1cccc(NC(=O)c2ccc3c(c2)OCO3)c1 +491522,Cc1nc2ccccc2c(=O)n1-c1cccc(NC(=O)c2ccc3c(c2)OCO3)c1,400.12918,[M+H]+,20.0,val,Cc1nc2ccccc2c(=O)n1-c1cccc(NC(=O)c2ccc3c(c2)OCO3)c1 +491523,Cc1nc2ccccc2c(=O)n1-c1cccc(NC(=O)c2ccc3c(c2)OCO3)c1,400.12918,[M+H]+,60.0,val,Cc1nc2ccccc2c(=O)n1-c1cccc(NC(=O)c2ccc3c(c2)OCO3)c1 +491524,Cc1nc2ccccc2c(=O)n1-c1cccc(NC(=O)c2ccc3c(c2)OCO3)c1,400.12918,[M+H]+,20.0,val,Cc1nc2ccccc2c(=O)n1-c1cccc(NC(=O)c2ccc3c(c2)OCO3)c1 +491525,Cc1nc2ccccc2c(=O)n1-c1cccc(NC(=O)c2ccc3c(c2)OCO3)c1,400.12918,[M+H]+,60.0,val,Cc1nc2ccccc2c(=O)n1-c1cccc(NC(=O)c2ccc3c(c2)OCO3)c1 +491526,Cc1nc2ccccc2c(=O)n1-c1cccc(NC(=O)c2ccc3c(c2)OCO3)c1,400.12918,[M+H]+,20.0,val,Cc1nc2ccccc2c(=O)n1-c1cccc(NC(=O)c2ccc3c(c2)OCO3)c1 +491527,CN1C(=O)c2cccc3c(S(=O)(=O)Nc4ccc(Oc5ccncc5)cc4)ccc1c23,430.0867,[M-H]-,20.0,val,CN1C(=O)c2cccc3c(S(=O)(=O)Nc4ccc(Oc5ccncc5)cc4)ccc1c23 +491528,CN1C(=O)c2cccc3c(S(=O)(=O)Nc4ccc(Oc5ccncc5)cc4)ccc1c23,430.0867,[M-H]-,20.0,val,CN1C(=O)c2cccc3c(S(=O)(=O)Nc4ccc(Oc5ccncc5)cc4)ccc1c23 +491529,CN1C(=O)c2cccc3c(S(=O)(=O)Nc4ccc(Oc5ccncc5)cc4)ccc1c23,430.0867,[M-H]-,60.0,val,CN1C(=O)c2cccc3c(S(=O)(=O)Nc4ccc(Oc5ccncc5)cc4)ccc1c23 +491530,CN1C(=O)c2cccc3c(S(=O)(=O)Nc4ccc(Oc5ccncc5)cc4)ccc1c23,430.0867,[M-H]-,20.0,val,CN1C(=O)c2cccc3c(S(=O)(=O)Nc4ccc(Oc5ccncc5)cc4)ccc1c23 +491531,CN1C(=O)c2cccc3c(S(=O)(=O)Nc4ccc(Oc5ccncc5)cc4)ccc1c23,430.0867,[M-H]-,45.0,val,CN1C(=O)c2cccc3c(S(=O)(=O)Nc4ccc(Oc5ccncc5)cc4)ccc1c23 +491532,CN1C(=O)c2cccc3c(S(=O)(=O)Nc4ccc(Oc5ccncc5)cc4)ccc1c23,430.0867,[M-H]-,60.0,val,CN1C(=O)c2cccc3c(S(=O)(=O)Nc4ccc(Oc5ccncc5)cc4)ccc1c23 +491533,CN1C(=O)c2cccc3c(S(=O)(=O)Nc4ccc(Oc5ccncc5)cc4)ccc1c23,430.0867,[M-H]-,20.0,val,CN1C(=O)c2cccc3c(S(=O)(=O)Nc4ccc(Oc5ccncc5)cc4)ccc1c23 +491534,CN1C(=O)c2cccc3c(S(=O)(=O)Nc4ccc(Oc5ccncc5)cc4)ccc1c23,432.10125,[M+H]+,20.0,val,CN1C(=O)c2cccc3c(S(=O)(=O)Nc4ccc(Oc5ccncc5)cc4)ccc1c23 +491535,CN1C(=O)c2cccc3c(S(=O)(=O)Nc4ccc(Oc5ccncc5)cc4)ccc1c23,432.10125,[M+H]+,20.0,val,CN1C(=O)c2cccc3c(S(=O)(=O)Nc4ccc(Oc5ccncc5)cc4)ccc1c23 +491536,CN1C(=O)c2cccc3c(S(=O)(=O)Nc4ccc(Oc5ccncc5)cc4)ccc1c23,432.10125,[M+H]+,60.0,val,CN1C(=O)c2cccc3c(S(=O)(=O)Nc4ccc(Oc5ccncc5)cc4)ccc1c23 +491537,CN1C(=O)c2cccc3c(S(=O)(=O)Nc4ccc(Oc5ccncc5)cc4)ccc1c23,432.10125,[M+H]+,20.0,val,CN1C(=O)c2cccc3c(S(=O)(=O)Nc4ccc(Oc5ccncc5)cc4)ccc1c23 +491538,CN1C(=O)c2cccc3c(S(=O)(=O)Nc4ccc(Oc5ccncc5)cc4)ccc1c23,432.10125,[M+H]+,45.0,val,CN1C(=O)c2cccc3c(S(=O)(=O)Nc4ccc(Oc5ccncc5)cc4)ccc1c23 +491539,CN1C(=O)c2cccc3c(S(=O)(=O)Nc4ccc(Oc5ccncc5)cc4)ccc1c23,432.10125,[M+H]+,60.0,val,CN1C(=O)c2cccc3c(S(=O)(=O)Nc4ccc(Oc5ccncc5)cc4)ccc1c23 +491540,CN1C(=O)c2cccc3c(S(=O)(=O)Nc4ccc(Oc5ccncc5)cc4)ccc1c23,432.10125,[M+H]+,20.0,val,CN1C(=O)c2cccc3c(S(=O)(=O)Nc4ccc(Oc5ccncc5)cc4)ccc1c23 +491541,CN1C(=O)c2cccc3c(S(=O)(=O)Nc4ccc(Oc5ccncc5)cc4)ccc1c23,432.10125,[M+H]+,45.0,val,CN1C(=O)c2cccc3c(S(=O)(=O)Nc4ccc(Oc5ccncc5)cc4)ccc1c23 +491542,O=C(Cc1cnccc1)NCc1cn(-c2ccccc2)nc1-c1ccc(F)cc1,385.14701,[M-H]-,20.0,val,O=C(Cc1cccnc1)NCc1cn(-c2ccccc2)nc1-c1ccc(F)cc1 +491543,O=C(Cc1cnccc1)NCc1cn(-c2ccccc2)nc1-c1ccc(F)cc1,385.14701,[M-H]-,60.0,val,O=C(Cc1cccnc1)NCc1cn(-c2ccccc2)nc1-c1ccc(F)cc1 +491544,O=C(Cc1cnccc1)NCc1cn(-c2ccccc2)nc1-c1ccc(F)cc1,385.14701,[M-H]-,20.0,val,O=C(Cc1cccnc1)NCc1cn(-c2ccccc2)nc1-c1ccc(F)cc1 +491545,O=C(Cc1cnccc1)NCc1cn(-c2ccccc2)nc1-c1ccc(F)cc1,385.14701,[M-H]-,20.0,val,O=C(Cc1cccnc1)NCc1cn(-c2ccccc2)nc1-c1ccc(F)cc1 +491546,O=C(Cc1cnccc1)NCc1cn(-c2ccccc2)nc1-c1ccc(F)cc1,421.12369,[M+Cl]-,20.0,val,O=C(Cc1cccnc1)NCc1cn(-c2ccccc2)nc1-c1ccc(F)cc1 +491547,O=C(Cc1cnccc1)NCc1cn(-c2ccccc2)nc1-c1ccc(F)cc1,421.12369,[M+Cl]-,20.0,val,O=C(Cc1cccnc1)NCc1cn(-c2ccccc2)nc1-c1ccc(F)cc1 +491548,O=C(Cc1cnccc1)NCc1cn(-c2ccccc2)nc1-c1ccc(F)cc1,421.12369,[M+Cl]-,60.0,val,O=C(Cc1cccnc1)NCc1cn(-c2ccccc2)nc1-c1ccc(F)cc1 +491549,O=C(Cc1cnccc1)NCc1cn(-c2ccccc2)nc1-c1ccc(F)cc1,421.12369,[M+Cl]-,15.0,val,O=C(Cc1cccnc1)NCc1cn(-c2ccccc2)nc1-c1ccc(F)cc1 +491550,O=C(Cc1cnccc1)NCc1cn(-c2ccccc2)nc1-c1ccc(F)cc1,421.12369,[M+Cl]-,20.0,val,O=C(Cc1cccnc1)NCc1cn(-c2ccccc2)nc1-c1ccc(F)cc1 +491551,O=C(Cc1cnccc1)NCc1cn(-c2ccccc2)nc1-c1ccc(F)cc1,431.15249,[M+FA]-,20.0,val,O=C(Cc1cccnc1)NCc1cn(-c2ccccc2)nc1-c1ccc(F)cc1 +491552,O=C(Cc1cnccc1)NCc1cn(-c2ccccc2)nc1-c1ccc(F)cc1,431.15249,[M+FA]-,20.0,val,O=C(Cc1cccnc1)NCc1cn(-c2ccccc2)nc1-c1ccc(F)cc1 +491553,O=C(Cc1cnccc1)NCc1cn(-c2ccccc2)nc1-c1ccc(F)cc1,431.15249,[M+FA]-,60.0,val,O=C(Cc1cccnc1)NCc1cn(-c2ccccc2)nc1-c1ccc(F)cc1 +491554,O=C(Cc1cnccc1)NCc1cn(-c2ccccc2)nc1-c1ccc(F)cc1,431.15249,[M+FA]-,15.0,val,O=C(Cc1cccnc1)NCc1cn(-c2ccccc2)nc1-c1ccc(F)cc1 +491555,O=C(Cc1cnccc1)NCc1cn(-c2ccccc2)nc1-c1ccc(F)cc1,431.15249,[M+FA]-,20.0,val,O=C(Cc1cccnc1)NCc1cn(-c2ccccc2)nc1-c1ccc(F)cc1 +491556,O=C(Cc1cnccc1)NCc1cn(-c2ccccc2)nc1-c1ccc(F)cc1,431.15249,[M+FA]-,60.0,val,O=C(Cc1cccnc1)NCc1cn(-c2ccccc2)nc1-c1ccc(F)cc1 +491557,O=C(Cc1cnccc1)NCc1cn(-c2ccccc2)nc1-c1ccc(F)cc1,431.15249,[M+FA]-,15.0,val,O=C(Cc1cccnc1)NCc1cn(-c2ccccc2)nc1-c1ccc(F)cc1 +491558,O=C(Cc1cnccc1)NCc1cn(-c2ccccc2)nc1-c1ccc(F)cc1,431.15249,[M+FA]-,20.0,val,O=C(Cc1cccnc1)NCc1cn(-c2ccccc2)nc1-c1ccc(F)cc1 +491559,O=C(Cc1cnccc1)NCc1cn(-c2ccccc2)nc1-c1ccc(F)cc1,387.16156,[M+H]+,20.0,val,O=C(Cc1cccnc1)NCc1cn(-c2ccccc2)nc1-c1ccc(F)cc1 +491560,O=C(Cc1cnccc1)NCc1cn(-c2ccccc2)nc1-c1ccc(F)cc1,387.16156,[M+H]+,20.0,val,O=C(Cc1cccnc1)NCc1cn(-c2ccccc2)nc1-c1ccc(F)cc1 +491561,O=C(Cc1cnccc1)NCc1cn(-c2ccccc2)nc1-c1ccc(F)cc1,387.16156,[M+H]+,60.0,val,O=C(Cc1cccnc1)NCc1cn(-c2ccccc2)nc1-c1ccc(F)cc1 +491562,O=C(Cc1cnccc1)NCc1cn(-c2ccccc2)nc1-c1ccc(F)cc1,387.16156,[M+H]+,20.0,val,O=C(Cc1cccnc1)NCc1cn(-c2ccccc2)nc1-c1ccc(F)cc1 +491563,O=C(Cc1cnccc1)NCc1cn(-c2ccccc2)nc1-c1ccc(F)cc1,387.16156,[M+H]+,45.0,val,O=C(Cc1cccnc1)NCc1cn(-c2ccccc2)nc1-c1ccc(F)cc1 +491564,O=C(Cc1cnccc1)NCc1cn(-c2ccccc2)nc1-c1ccc(F)cc1,387.16156,[M+H]+,60.0,val,O=C(Cc1cccnc1)NCc1cn(-c2ccccc2)nc1-c1ccc(F)cc1 +491565,O=C(Cc1cnccc1)NCc1cn(-c2ccccc2)nc1-c1ccc(F)cc1,387.16156,[M+H]+,20.0,val,O=C(Cc1cccnc1)NCc1cn(-c2ccccc2)nc1-c1ccc(F)cc1 +491566,O=C(Cc1cnccc1)NCc1cn(-c2ccccc2)nc1-c1ccc(F)cc1,387.16156,[M+H]+,45.0,val,O=C(Cc1cccnc1)NCc1cn(-c2ccccc2)nc1-c1ccc(F)cc1 +491567,CCc1ccccc1N1C(=O)c2ccc(Oc3ccccc3OC)cc2C1=O,374.13868,[M+H]+,45.0,val,CCc1ccccc1N1C(=O)c2ccc(Oc3ccccc3OC)cc2C1=O +491568,CCc1ccccc1N1C(=O)c2ccc(Oc3ccccc3OC)cc2C1=O,374.13868,[M+H]+,45.0,val,CCc1ccccc1N1C(=O)c2ccc(Oc3ccccc3OC)cc2C1=O +491569,CCc1ccccc1N1C(=O)c2ccc(Oc3ccccc3OC)cc2C1=O,374.13868,[M+H]+,45.0,val,CCc1ccccc1N1C(=O)c2ccc(Oc3ccccc3OC)cc2C1=O +491570,CCc1ccccc1N1C(=O)c2ccc(Oc3ccccc3OC)cc2C1=O,374.13868,[M+H]+,60.0,val,CCc1ccccc1N1C(=O)c2ccc(Oc3ccccc3OC)cc2C1=O +491571,O=C(NCc1ccc(NC(=O)c2cc3c(CCC3)[nH]c2=O)cc1)c1ccc(Br)cc1,464.06153,[M-H]-,20.0,val,O=C(NCc1ccc(NC(=O)c2cc3c([nH]c2=O)CCC3)cc1)c1ccc(Br)cc1 +491572,O=C(NCc1ccc(NC(=O)c2cc3c(CCC3)[nH]c2=O)cc1)c1ccc(Br)cc1,464.06153,[M-H]-,20.0,val,O=C(NCc1ccc(NC(=O)c2cc3c([nH]c2=O)CCC3)cc1)c1ccc(Br)cc1 +491573,O=C(NCc1ccc(NC(=O)c2cc3c(CCC3)[nH]c2=O)cc1)c1ccc(Br)cc1,464.06153,[M-H]-,60.0,val,O=C(NCc1ccc(NC(=O)c2cc3c([nH]c2=O)CCC3)cc1)c1ccc(Br)cc1 +491574,O=C(NCc1ccc(NC(=O)c2cc3c(CCC3)[nH]c2=O)cc1)c1ccc(Br)cc1,464.06153,[M-H]-,20.0,val,O=C(NCc1ccc(NC(=O)c2cc3c([nH]c2=O)CCC3)cc1)c1ccc(Br)cc1 +491575,O=C(NCc1ccc(NC(=O)c2cc3c(CCC3)[nH]c2=O)cc1)c1ccc(Br)cc1,464.06153,[M-H]-,45.0,val,O=C(NCc1ccc(NC(=O)c2cc3c([nH]c2=O)CCC3)cc1)c1ccc(Br)cc1 +491576,O=C(NCc1ccc(NC(=O)c2cc3c(CCC3)[nH]c2=O)cc1)c1ccc(Br)cc1,466.07608,[M+H]+,20.0,val,O=C(NCc1ccc(NC(=O)c2cc3c([nH]c2=O)CCC3)cc1)c1ccc(Br)cc1 +491577,O=C(NCc1ccc(NC(=O)c2cc3c(CCC3)[nH]c2=O)cc1)c1ccc(Br)cc1,466.07608,[M+H]+,20.0,val,O=C(NCc1ccc(NC(=O)c2cc3c([nH]c2=O)CCC3)cc1)c1ccc(Br)cc1 +491578,O=C(NCc1ccc(NC(=O)c2cc3c(CCC3)[nH]c2=O)cc1)c1ccc(Br)cc1,466.07608,[M+H]+,60.0,val,O=C(NCc1ccc(NC(=O)c2cc3c([nH]c2=O)CCC3)cc1)c1ccc(Br)cc1 +491579,O=C(NCc1ccc(NC(=O)c2cc3c(CCC3)[nH]c2=O)cc1)c1ccc(Br)cc1,466.07608,[M+H]+,15.0,val,O=C(NCc1ccc(NC(=O)c2cc3c([nH]c2=O)CCC3)cc1)c1ccc(Br)cc1 +491580,O=C(NCc1ccc(NC(=O)c2cc3c(CCC3)[nH]c2=O)cc1)c1ccc(Br)cc1,466.07608,[M+H]+,20.0,val,O=C(NCc1ccc(NC(=O)c2cc3c([nH]c2=O)CCC3)cc1)c1ccc(Br)cc1 +491581,O=C(NCC1(c2ccc(Cl)cc2)CC1)c1ccc(NC(=O)c2ccncc2)cc1,404.11713,[M-H]-,20.0,val,O=C(NCC1(c2ccc(Cl)cc2)CC1)c1ccc(NC(=O)c2ccncc2)cc1 +491582,O=C(NCC1(c2ccc(Cl)cc2)CC1)c1ccc(NC(=O)c2ccncc2)cc1,404.11713,[M-H]-,20.0,val,O=C(NCC1(c2ccc(Cl)cc2)CC1)c1ccc(NC(=O)c2ccncc2)cc1 +491583,O=C(NCC1(c2ccc(Cl)cc2)CC1)c1ccc(NC(=O)c2ccncc2)cc1,404.11713,[M-H]-,60.0,val,O=C(NCC1(c2ccc(Cl)cc2)CC1)c1ccc(NC(=O)c2ccncc2)cc1 +491584,O=C(NCC1(c2ccc(Cl)cc2)CC1)c1ccc(NC(=O)c2ccncc2)cc1,404.11713,[M-H]-,20.0,val,O=C(NCC1(c2ccc(Cl)cc2)CC1)c1ccc(NC(=O)c2ccncc2)cc1 +491585,O=C(NCC1(c2ccc(Cl)cc2)CC1)c1ccc(NC(=O)c2ccncc2)cc1,404.11713,[M-H]-,45.0,val,O=C(NCC1(c2ccc(Cl)cc2)CC1)c1ccc(NC(=O)c2ccncc2)cc1 +491586,O=C(NCC1(c2ccc(Cl)cc2)CC1)c1ccc(NC(=O)c2ccncc2)cc1,404.11713,[M-H]-,60.0,val,O=C(NCC1(c2ccc(Cl)cc2)CC1)c1ccc(NC(=O)c2ccncc2)cc1 +491587,O=C(NCC1(c2ccc(Cl)cc2)CC1)c1ccc(NC(=O)c2ccncc2)cc1,404.11713,[M-H]-,20.0,val,O=C(NCC1(c2ccc(Cl)cc2)CC1)c1ccc(NC(=O)c2ccncc2)cc1 +491588,O=C(NCC1(c2ccc(Cl)cc2)CC1)c1ccc(NC(=O)c2ccncc2)cc1,404.11713,[M-H]-,45.0,val,O=C(NCC1(c2ccc(Cl)cc2)CC1)c1ccc(NC(=O)c2ccncc2)cc1 +491589,O=C(NCC1(c2ccc(Cl)cc2)CC1)c1ccc(NC(=O)c2ccncc2)cc1,440.09381,[M+Cl]-,20.0,val,O=C(NCC1(c2ccc(Cl)cc2)CC1)c1ccc(NC(=O)c2ccncc2)cc1 +491590,O=C(NCC1(c2ccc(Cl)cc2)CC1)c1ccc(NC(=O)c2ccncc2)cc1,440.09381,[M+Cl]-,20.0,val,O=C(NCC1(c2ccc(Cl)cc2)CC1)c1ccc(NC(=O)c2ccncc2)cc1 +491591,O=C(NCC1(c2ccc(Cl)cc2)CC1)c1ccc(NC(=O)c2ccncc2)cc1,440.09381,[M+Cl]-,60.0,val,O=C(NCC1(c2ccc(Cl)cc2)CC1)c1ccc(NC(=O)c2ccncc2)cc1 +491592,O=C(NCC1(c2ccc(Cl)cc2)CC1)c1ccc(NC(=O)c2ccncc2)cc1,440.09381,[M+Cl]-,15.0,val,O=C(NCC1(c2ccc(Cl)cc2)CC1)c1ccc(NC(=O)c2ccncc2)cc1 +491593,O=C(NCC1(c2ccc(Cl)cc2)CC1)c1ccc(NC(=O)c2ccncc2)cc1,440.09381,[M+Cl]-,20.0,val,O=C(NCC1(c2ccc(Cl)cc2)CC1)c1ccc(NC(=O)c2ccncc2)cc1 +491594,O=C(NCC1(c2ccc(Cl)cc2)CC1)c1ccc(NC(=O)c2ccncc2)cc1,406.13168,[M+H]+,30.0,val,O=C(NCC1(c2ccc(Cl)cc2)CC1)c1ccc(NC(=O)c2ccncc2)cc1 +491595,O=C(NCC1(c2ccc(Cl)cc2)CC1)c1ccc(NC(=O)c2ccncc2)cc1,406.13168,[M+H]+,30.0,val,O=C(NCC1(c2ccc(Cl)cc2)CC1)c1ccc(NC(=O)c2ccncc2)cc1 +491596,O=C(NCC1(c2ccc(Cl)cc2)CC1)c1ccc(NC(=O)c2ccncc2)cc1,406.13168,[M+H]+,20.0,val,O=C(NCC1(c2ccc(Cl)cc2)CC1)c1ccc(NC(=O)c2ccncc2)cc1 +491597,O=C(NCC1(c2ccc(Cl)cc2)CC1)c1ccc(NC(=O)c2ccncc2)cc1,406.13168,[M+H]+,60.0,val,O=C(NCC1(c2ccc(Cl)cc2)CC1)c1ccc(NC(=O)c2ccncc2)cc1 +491598,O=C(NCC1(c2ccc(Cl)cc2)CC1)c1ccc(NC(=O)c2ccncc2)cc1,406.13168,[M+H]+,30.0,val,O=C(NCC1(c2ccc(Cl)cc2)CC1)c1ccc(NC(=O)c2ccncc2)cc1 +491599,O=C(NCC1(c2ccc(Cl)cc2)CC1)c1ccc(NC(=O)c2ccncc2)cc1,404.11713,[M-H]-,20.0,val,O=C(NCC1(c2ccc(Cl)cc2)CC1)c1ccc(NC(=O)c2ccncc2)cc1 +491600,O=C(NCC1(c2ccc(Cl)cc2)CC1)c1ccc(NC(=O)c2ccncc2)cc1,404.11713,[M-H]-,20.0,val,O=C(NCC1(c2ccc(Cl)cc2)CC1)c1ccc(NC(=O)c2ccncc2)cc1 +491601,O=C(NCC1(c2ccc(Cl)cc2)CC1)c1ccc(NC(=O)c2ccncc2)cc1,404.11713,[M-H]-,60.0,val,O=C(NCC1(c2ccc(Cl)cc2)CC1)c1ccc(NC(=O)c2ccncc2)cc1 +491602,O=C(NCC1(c2ccc(Cl)cc2)CC1)c1ccc(NC(=O)c2ccncc2)cc1,404.11713,[M-H]-,20.0,val,O=C(NCC1(c2ccc(Cl)cc2)CC1)c1ccc(NC(=O)c2ccncc2)cc1 +491603,O=C(NCC1(c2ccc(Cl)cc2)CC1)c1ccc(NC(=O)c2ccncc2)cc1,404.11713,[M-H]-,45.0,val,O=C(NCC1(c2ccc(Cl)cc2)CC1)c1ccc(NC(=O)c2ccncc2)cc1 +491604,O=C(NCC1(c2ccc(Cl)cc2)CC1)c1ccc(NC(=O)c2ccncc2)cc1,404.11713,[M-H]-,60.0,val,O=C(NCC1(c2ccc(Cl)cc2)CC1)c1ccc(NC(=O)c2ccncc2)cc1 +491605,O=C(NCC1(c2ccc(Cl)cc2)CC1)c1ccc(NC(=O)c2ccncc2)cc1,404.11713,[M-H]-,20.0,val,O=C(NCC1(c2ccc(Cl)cc2)CC1)c1ccc(NC(=O)c2ccncc2)cc1 +491606,O=C(NCC1(c2ccc(Cl)cc2)CC1)c1ccc(NC(=O)c2ccncc2)cc1,404.11713,[M-H]-,45.0,val,O=C(NCC1(c2ccc(Cl)cc2)CC1)c1ccc(NC(=O)c2ccncc2)cc1 +491607,O=C(NCC1(c2ccc(Cl)cc2)CC1)c1ccc(NC(=O)c2ccncc2)cc1,440.09381,[M+Cl]-,20.0,val,O=C(NCC1(c2ccc(Cl)cc2)CC1)c1ccc(NC(=O)c2ccncc2)cc1 +491608,O=C(NCC1(c2ccc(Cl)cc2)CC1)c1ccc(NC(=O)c2ccncc2)cc1,440.09381,[M+Cl]-,20.0,val,O=C(NCC1(c2ccc(Cl)cc2)CC1)c1ccc(NC(=O)c2ccncc2)cc1 +491609,O=C(NCC1(c2ccc(Cl)cc2)CC1)c1ccc(NC(=O)c2ccncc2)cc1,440.09381,[M+Cl]-,60.0,val,O=C(NCC1(c2ccc(Cl)cc2)CC1)c1ccc(NC(=O)c2ccncc2)cc1 +491610,O=C(NCC1(c2ccc(Cl)cc2)CC1)c1ccc(NC(=O)c2ccncc2)cc1,440.09381,[M+Cl]-,15.0,val,O=C(NCC1(c2ccc(Cl)cc2)CC1)c1ccc(NC(=O)c2ccncc2)cc1 +491611,O=C(NCC1(c2ccc(Cl)cc2)CC1)c1ccc(NC(=O)c2ccncc2)cc1,440.09381,[M+Cl]-,20.0,val,O=C(NCC1(c2ccc(Cl)cc2)CC1)c1ccc(NC(=O)c2ccncc2)cc1 +491612,O=C(NCC1(c2ccc(Cl)cc2)CC1)c1ccc(NC(=O)c2ccncc2)cc1,404.11713,[M-H]-,20.0,val,O=C(NCC1(c2ccc(Cl)cc2)CC1)c1ccc(NC(=O)c2ccncc2)cc1 +491613,O=C(NCC1(c2ccc(Cl)cc2)CC1)c1ccc(NC(=O)c2ccncc2)cc1,404.11713,[M-H]-,20.0,val,O=C(NCC1(c2ccc(Cl)cc2)CC1)c1ccc(NC(=O)c2ccncc2)cc1 +491614,O=C(NCC1(c2ccc(Cl)cc2)CC1)c1ccc(NC(=O)c2ccncc2)cc1,404.11713,[M-H]-,60.0,val,O=C(NCC1(c2ccc(Cl)cc2)CC1)c1ccc(NC(=O)c2ccncc2)cc1 +491615,O=C(NCC1(c2ccc(Cl)cc2)CC1)c1ccc(NC(=O)c2ccncc2)cc1,404.11713,[M-H]-,20.0,val,O=C(NCC1(c2ccc(Cl)cc2)CC1)c1ccc(NC(=O)c2ccncc2)cc1 +491616,O=C(NCC1(c2ccc(Cl)cc2)CC1)c1ccc(NC(=O)c2ccncc2)cc1,404.11713,[M-H]-,45.0,val,O=C(NCC1(c2ccc(Cl)cc2)CC1)c1ccc(NC(=O)c2ccncc2)cc1 +491617,O=C(NCC1(c2ccc(Cl)cc2)CC1)c1ccc(NC(=O)c2ccncc2)cc1,404.11713,[M-H]-,60.0,val,O=C(NCC1(c2ccc(Cl)cc2)CC1)c1ccc(NC(=O)c2ccncc2)cc1 +491618,O=C(NCC1(c2ccc(Cl)cc2)CC1)c1ccc(NC(=O)c2ccncc2)cc1,404.11713,[M-H]-,20.0,val,O=C(NCC1(c2ccc(Cl)cc2)CC1)c1ccc(NC(=O)c2ccncc2)cc1 +491619,O=C(NCC1(c2ccc(Cl)cc2)CC1)c1ccc(NC(=O)c2ccncc2)cc1,404.11713,[M-H]-,45.0,val,O=C(NCC1(c2ccc(Cl)cc2)CC1)c1ccc(NC(=O)c2ccncc2)cc1 +491620,O=C(NCC1(c2ccc(Cl)cc2)CC1)c1ccc(NC(=O)c2ccncc2)cc1,440.09381,[M+Cl]-,20.0,val,O=C(NCC1(c2ccc(Cl)cc2)CC1)c1ccc(NC(=O)c2ccncc2)cc1 +491621,O=C(NCC1(c2ccc(Cl)cc2)CC1)c1ccc(NC(=O)c2ccncc2)cc1,440.09381,[M+Cl]-,20.0,val,O=C(NCC1(c2ccc(Cl)cc2)CC1)c1ccc(NC(=O)c2ccncc2)cc1 +491622,O=C(NCC1(c2ccc(Cl)cc2)CC1)c1ccc(NC(=O)c2ccncc2)cc1,440.09381,[M+Cl]-,60.0,val,O=C(NCC1(c2ccc(Cl)cc2)CC1)c1ccc(NC(=O)c2ccncc2)cc1 +491623,O=C(NCC1(c2ccc(Cl)cc2)CC1)c1ccc(NC(=O)c2ccncc2)cc1,440.09381,[M+Cl]-,15.0,val,O=C(NCC1(c2ccc(Cl)cc2)CC1)c1ccc(NC(=O)c2ccncc2)cc1 +491624,O=C(NCC1(c2ccc(Cl)cc2)CC1)c1ccc(NC(=O)c2ccncc2)cc1,440.09381,[M+Cl]-,20.0,val,O=C(NCC1(c2ccc(Cl)cc2)CC1)c1ccc(NC(=O)c2ccncc2)cc1 +491625,O=C(NCC1(c2ccc(Cl)cc2)CC1)c1ccc(NC(=O)c2ccncc2)cc1,406.13168,[M+H]+,20.0,val,O=C(NCC1(c2ccc(Cl)cc2)CC1)c1ccc(NC(=O)c2ccncc2)cc1 +491626,O=C(NCC1(c2ccc(Cl)cc2)CC1)c1ccc(NC(=O)c2ccncc2)cc1,406.13168,[M+H]+,20.0,val,O=C(NCC1(c2ccc(Cl)cc2)CC1)c1ccc(NC(=O)c2ccncc2)cc1 +491627,O=C(NCC1(c2ccc(Cl)cc2)CC1)c1ccc(NC(=O)c2ccncc2)cc1,406.13168,[M+H]+,60.0,val,O=C(NCC1(c2ccc(Cl)cc2)CC1)c1ccc(NC(=O)c2ccncc2)cc1 +491628,O=C(NCC1(c2ccc(Cl)cc2)CC1)c1ccc(NC(=O)c2ccncc2)cc1,406.13168,[M+H]+,30.0,val,O=C(NCC1(c2ccc(Cl)cc2)CC1)c1ccc(NC(=O)c2ccncc2)cc1 +491629,O=C(NCC1(c2ccc(Cl)cc2)CC1)c1ccc(NC(=O)c2ccncc2)cc1,406.13168,[M+H]+,20.0,val,O=C(NCC1(c2ccc(Cl)cc2)CC1)c1ccc(NC(=O)c2ccncc2)cc1 +491630,O=C(NCC1(c2ccc(Cl)cc2)CC1)c1ccc(NC(=O)c2ccncc2)cc1,406.13168,[M+H]+,60.0,val,O=C(NCC1(c2ccc(Cl)cc2)CC1)c1ccc(NC(=O)c2ccncc2)cc1 +491631,O=C(NCC1(c2ccc(Cl)cc2)CC1)c1ccc(NC(=O)c2ccncc2)cc1,406.13168,[M+H]+,30.0,val,O=C(NCC1(c2ccc(Cl)cc2)CC1)c1ccc(NC(=O)c2ccncc2)cc1 +491632,O=C(NCC1(c2ccc(Cl)cc2)CC1)c1ccc(NC(=O)c2ccncc2)cc1,406.13168,[M+H]+,20.0,val,O=C(NCC1(c2ccc(Cl)cc2)CC1)c1ccc(NC(=O)c2ccncc2)cc1 +491633,O=C(NCC1(c2ccc(Cl)cc2)CC1)c1ccc(NC(=O)c2ccncc2)cc1,406.13168,[M+H]+,20.0,val,O=C(NCC1(c2ccc(Cl)cc2)CC1)c1ccc(NC(=O)c2ccncc2)cc1 +491634,O=C(NCC1(c2ccc(Cl)cc2)CC1)c1ccc(NC(=O)c2ccncc2)cc1,406.13168,[M+H]+,20.0,val,O=C(NCC1(c2ccc(Cl)cc2)CC1)c1ccc(NC(=O)c2ccncc2)cc1 +491635,O=C(NCC1(c2ccc(Cl)cc2)CC1)c1ccc(NC(=O)c2ccncc2)cc1,406.13168,[M+H]+,60.0,val,O=C(NCC1(c2ccc(Cl)cc2)CC1)c1ccc(NC(=O)c2ccncc2)cc1 +491636,O=C(NCC1(c2ccc(Cl)cc2)CC1)c1ccc(NC(=O)c2ccncc2)cc1,406.13168,[M+H]+,30.0,val,O=C(NCC1(c2ccc(Cl)cc2)CC1)c1ccc(NC(=O)c2ccncc2)cc1 +491637,O=C(NCC1(c2ccc(Cl)cc2)CC1)c1ccc(NC(=O)c2ccncc2)cc1,406.13168,[M+H]+,20.0,val,O=C(NCC1(c2ccc(Cl)cc2)CC1)c1ccc(NC(=O)c2ccncc2)cc1 +491638,COC(=O)c1ccc(COc2cccc3c2CCN(Cc2ccc(Cl)cc2)C3=O)o1,426.11028,[M+H]+,20.0,val,COC(=O)c1ccc(COc2cccc3c2CCN(Cc2ccc(Cl)cc2)C3=O)o1 +491639,COC(=O)c1ccc(COc2cccc3c2CCN(Cc2ccc(Cl)cc2)C3=O)o1,426.11028,[M+H]+,20.0,val,COC(=O)c1ccc(COc2cccc3c2CCN(Cc2ccc(Cl)cc2)C3=O)o1 +491640,COC(=O)c1ccc(COc2cccc3c2CCN(Cc2ccc(Cl)cc2)C3=O)o1,426.11028,[M+H]+,60.0,val,COC(=O)c1ccc(COc2cccc3c2CCN(Cc2ccc(Cl)cc2)C3=O)o1 +491641,COC(=O)c1ccc(COc2cccc3c2CCN(Cc2ccc(Cl)cc2)C3=O)o1,426.11028,[M+H]+,30.0,val,COC(=O)c1ccc(COc2cccc3c2CCN(Cc2ccc(Cl)cc2)C3=O)o1 +491642,COC(=O)c1ccc(COc2cccc3c2CCN(Cc2ccc(Cl)cc2)C3=O)o1,426.11028,[M+H]+,20.0,val,COC(=O)c1ccc(COc2cccc3c2CCN(Cc2ccc(Cl)cc2)C3=O)o1 +491643,O=C(CSc1ccccc1)N1CCc2nc3cc(-c4ccccc4)[nH]n3c(=O)c2C1,415.12342,[M-H]-,20.0,val,O=C(CSc1ccccc1)N1CCc2nc3cc(-c4ccccc4)[nH]n3c(=O)c2C1 +491644,O=C(CSc1ccccc1)N1CCc2nc3cc(-c4ccccc4)[nH]n3c(=O)c2C1,415.12342,[M-H]-,20.0,val,O=C(CSc1ccccc1)N1CCc2nc3cc(-c4ccccc4)[nH]n3c(=O)c2C1 +491645,O=C(CSc1ccccc1)N1CCc2nc3cc(-c4ccccc4)[nH]n3c(=O)c2C1,415.12342,[M-H]-,45.0,val,O=C(CSc1ccccc1)N1CCc2nc3cc(-c4ccccc4)[nH]n3c(=O)c2C1 +491646,O=C(CSc1ccccc1)N1CCc2nc3cc(-c4ccccc4)[nH]n3c(=O)c2C1,415.12342,[M-H]-,60.0,val,O=C(CSc1ccccc1)N1CCc2nc3cc(-c4ccccc4)[nH]n3c(=O)c2C1 +491647,O=C(CSc1ccccc1)N1CCc2nc3cc(-c4ccccc4)[nH]n3c(=O)c2C1,415.12342,[M-H]-,20.0,val,O=C(CSc1ccccc1)N1CCc2nc3cc(-c4ccccc4)[nH]n3c(=O)c2C1 +491648,O=C(CSc1ccccc1)N1CCc2nc3cc(-c4ccccc4)[nH]n3c(=O)c2C1,415.12342,[M-H]-,45.0,val,O=C(CSc1ccccc1)N1CCc2nc3cc(-c4ccccc4)[nH]n3c(=O)c2C1 +491649,O=C(CSc1ccccc1)N1CCc2nc3cc(-c4ccccc4)[nH]n3c(=O)c2C1,415.12342,[M-H]-,60.0,val,O=C(CSc1ccccc1)N1CCc2nc3cc(-c4ccccc4)[nH]n3c(=O)c2C1 +491650,O=C(CSc1ccccc1)N1CCc2nc3cc(-c4ccccc4)[nH]n3c(=O)c2C1,415.12342,[M-H]-,20.0,val,O=C(CSc1ccccc1)N1CCc2nc3cc(-c4ccccc4)[nH]n3c(=O)c2C1 +491651,O=C(CSc1ccccc1)N1CCc2nc3cc(-c4ccccc4)[nH]n3c(=O)c2C1,417.13797,[M+H]+,20.0,val,O=C(CSc1ccccc1)N1CCc2nc3cc(-c4ccccc4)[nH]n3c(=O)c2C1 +491652,O=C(CSc1ccccc1)N1CCc2nc3cc(-c4ccccc4)[nH]n3c(=O)c2C1,417.13797,[M+H]+,20.0,val,O=C(CSc1ccccc1)N1CCc2nc3cc(-c4ccccc4)[nH]n3c(=O)c2C1 +491653,O=C(CSc1ccccc1)N1CCc2nc3cc(-c4ccccc4)[nH]n3c(=O)c2C1,417.13797,[M+H]+,60.0,val,O=C(CSc1ccccc1)N1CCc2nc3cc(-c4ccccc4)[nH]n3c(=O)c2C1 +491654,O=C(CSc1ccccc1)N1CCc2nc3cc(-c4ccccc4)[nH]n3c(=O)c2C1,417.13797,[M+H]+,30.0,val,O=C(CSc1ccccc1)N1CCc2nc3cc(-c4ccccc4)[nH]n3c(=O)c2C1 +491655,O=C(CSc1ccccc1)N1CCc2nc3cc(-c4ccccc4)[nH]n3c(=O)c2C1,417.13797,[M+H]+,20.0,val,O=C(CSc1ccccc1)N1CCc2nc3cc(-c4ccccc4)[nH]n3c(=O)c2C1 +491656,O=C(CSc1ccccc1)N1CCc2nc3cc(-c4ccccc4)[nH]n3c(=O)c2C1,417.13797,[M+H]+,30.0,val,O=C(CSc1ccccc1)N1CCc2nc3cc(-c4ccccc4)[nH]n3c(=O)c2C1 +491657,O=C(CSc1ccccc1)N1CCc2nc3cc(-c4ccccc4)[nH]n3c(=O)c2C1,417.13797,[M+H]+,60.0,val,O=C(CSc1ccccc1)N1CCc2nc3cc(-c4ccccc4)[nH]n3c(=O)c2C1 +491658,O=C(CSc1ccccc1)N1CCc2nc3cc(-c4ccccc4)[nH]n3c(=O)c2C1,417.13797,[M+H]+,20.0,val,O=C(CSc1ccccc1)N1CCc2nc3cc(-c4ccccc4)[nH]n3c(=O)c2C1 +491659,O=C(c1n[nH]c2c1CCCC2)N1CCc2c(nc3cc(-c4ccccc4Cl)[nH]n3c2=O)C1,447.13418,[M-H]-,20.0,val,O=C(c1n[nH]c2c1CCCC2)N1CCc2c(nc3cc(-c4ccccc4Cl)[nH]n3c2=O)C1 +491660,O=C(c1n[nH]c2c1CCCC2)N1CCc2c(nc3cc(-c4ccccc4Cl)[nH]n3c2=O)C1,447.13418,[M-H]-,20.0,val,O=C(c1n[nH]c2c1CCCC2)N1CCc2c(nc3cc(-c4ccccc4Cl)[nH]n3c2=O)C1 +491661,O=C(c1n[nH]c2c1CCCC2)N1CCc2c(nc3cc(-c4ccccc4Cl)[nH]n3c2=O)C1,447.13418,[M-H]-,60.0,val,O=C(c1n[nH]c2c1CCCC2)N1CCc2c(nc3cc(-c4ccccc4Cl)[nH]n3c2=O)C1 +491662,O=C(c1n[nH]c2c1CCCC2)N1CCc2c(nc3cc(-c4ccccc4Cl)[nH]n3c2=O)C1,447.13418,[M-H]-,20.0,val,O=C(c1n[nH]c2c1CCCC2)N1CCc2c(nc3cc(-c4ccccc4Cl)[nH]n3c2=O)C1 +491663,O=C(c1n[nH]c2c1CCCC2)N1CCc2c(nc3cc(-c4ccccc4Cl)[nH]n3c2=O)C1,447.13418,[M-H]-,60.0,val,O=C(c1n[nH]c2c1CCCC2)N1CCc2c(nc3cc(-c4ccccc4Cl)[nH]n3c2=O)C1 +491664,O=C(c1n[nH]c2c1CCCC2)N1CCc2c(nc3cc(-c4ccccc4Cl)[nH]n3c2=O)C1,449.14873,[M+H]+,20.0,val,O=C(c1n[nH]c2c1CCCC2)N1CCc2c(nc3cc(-c4ccccc4Cl)[nH]n3c2=O)C1 +491665,O=C(c1n[nH]c2c1CCCC2)N1CCc2c(nc3cc(-c4ccccc4Cl)[nH]n3c2=O)C1,449.14873,[M+H]+,20.0,val,O=C(c1n[nH]c2c1CCCC2)N1CCc2c(nc3cc(-c4ccccc4Cl)[nH]n3c2=O)C1 +491666,O=C(c1n[nH]c2c1CCCC2)N1CCc2c(nc3cc(-c4ccccc4Cl)[nH]n3c2=O)C1,449.14873,[M+H]+,45.0,val,O=C(c1n[nH]c2c1CCCC2)N1CCc2c(nc3cc(-c4ccccc4Cl)[nH]n3c2=O)C1 +491667,O=C(c1n[nH]c2c1CCCC2)N1CCc2c(nc3cc(-c4ccccc4Cl)[nH]n3c2=O)C1,449.14873,[M+H]+,60.0,val,O=C(c1n[nH]c2c1CCCC2)N1CCc2c(nc3cc(-c4ccccc4Cl)[nH]n3c2=O)C1 +491668,O=C(c1n[nH]c2c1CCCC2)N1CCc2c(nc3cc(-c4ccccc4Cl)[nH]n3c2=O)C1,449.14873,[M+H]+,20.0,val,O=C(c1n[nH]c2c1CCCC2)N1CCc2c(nc3cc(-c4ccccc4Cl)[nH]n3c2=O)C1 +491669,O=C(c1n[nH]c2c1CCCC2)N1CCc2c(nc3cc(-c4ccccc4Cl)[nH]n3c2=O)C1,449.14873,[M+H]+,45.0,val,O=C(c1n[nH]c2c1CCCC2)N1CCc2c(nc3cc(-c4ccccc4Cl)[nH]n3c2=O)C1 +491670,O=C(c1n[nH]c2c1CCCC2)N1CCc2c(nc3cc(-c4ccccc4Cl)[nH]n3c2=O)C1,449.14873,[M+H]+,60.0,val,O=C(c1n[nH]c2c1CCCC2)N1CCc2c(nc3cc(-c4ccccc4Cl)[nH]n3c2=O)C1 +491671,O=C(c1n[nH]c2c1CCCC2)N1CCc2c(nc3cc(-c4ccccc4Cl)[nH]n3c2=O)C1,449.14873,[M+H]+,20.0,val,O=C(c1n[nH]c2c1CCCC2)N1CCc2c(nc3cc(-c4ccccc4Cl)[nH]n3c2=O)C1 +491672,C[C@@H](O[C@H]1OCCN(Cc2nc(=O)[nH][nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,533.14291,[M-H]-,20.0,val,C[C@@H](O[C@H]1OCCN(Cc2nc(=O)[nH][nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 +491673,C[C@@H](O[C@H]1OCCN(Cc2nc(=O)[nH][nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,533.14291,[M-H]-,20.0,val,C[C@@H](O[C@H]1OCCN(Cc2nc(=O)[nH][nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 +491674,C[C@@H](O[C@H]1OCCN(Cc2nc(=O)[nH][nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,533.14291,[M-H]-,60.0,val,C[C@@H](O[C@H]1OCCN(Cc2nc(=O)[nH][nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 +491675,C[C@@H](O[C@H]1OCCN(Cc2nc(=O)[nH][nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,533.14291,[M-H]-,30.0,val,C[C@@H](O[C@H]1OCCN(Cc2nc(=O)[nH][nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 +491676,C[C@@H](O[C@H]1OCCN(Cc2nc(=O)[nH][nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,533.14291,[M-H]-,20.0,val,C[C@@H](O[C@H]1OCCN(Cc2nc(=O)[nH][nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 +491677,C[C@@H](O[C@H]1OCCN(Cc2nc(=O)[nH][nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,533.14291,[M-H]-,60.0,val,C[C@@H](O[C@H]1OCCN(Cc2nc(=O)[nH][nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 +491678,C[C@@H](O[C@H]1OCCN(Cc2nc(=O)[nH][nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,533.14291,[M-H]-,30.0,val,C[C@@H](O[C@H]1OCCN(Cc2nc(=O)[nH][nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 +491679,C[C@@H](O[C@H]1OCCN(Cc2nc(=O)[nH][nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,533.14291,[M-H]-,20.0,val,C[C@@H](O[C@H]1OCCN(Cc2nc(=O)[nH][nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 +491680,C[C@@H](O[C@H]1OCCN(Cc2nc(=O)[nH][nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,569.11959,[M+Cl]-,20.0,val,C[C@@H](O[C@H]1OCCN(Cc2nc(=O)[nH][nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 +491681,C[C@@H](O[C@H]1OCCN(Cc2nc(=O)[nH][nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,569.11959,[M+Cl]-,20.0,val,C[C@@H](O[C@H]1OCCN(Cc2nc(=O)[nH][nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 +491682,C[C@@H](O[C@H]1OCCN(Cc2nc(=O)[nH][nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,569.11959,[M+Cl]-,60.0,val,C[C@@H](O[C@H]1OCCN(Cc2nc(=O)[nH][nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 +491683,C[C@@H](O[C@H]1OCCN(Cc2nc(=O)[nH][nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,569.11959,[M+Cl]-,15.0,val,C[C@@H](O[C@H]1OCCN(Cc2nc(=O)[nH][nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 +491684,C[C@@H](O[C@H]1OCCN(Cc2nc(=O)[nH][nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,569.11959,[M+Cl]-,20.0,val,C[C@@H](O[C@H]1OCCN(Cc2nc(=O)[nH][nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 +491685,C[C@@H](O[C@H]1OCCN(Cc2nc(=O)[nH][nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,579.14839,[M+FA]-,20.0,val,C[C@@H](O[C@H]1OCCN(Cc2nc(=O)[nH][nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 +491686,C[C@@H](O[C@H]1OCCN(Cc2nc(=O)[nH][nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,579.14839,[M+FA]-,20.0,val,C[C@@H](O[C@H]1OCCN(Cc2nc(=O)[nH][nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 +491687,C[C@@H](O[C@H]1OCCN(Cc2nc(=O)[nH][nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,579.14839,[M+FA]-,60.0,val,C[C@@H](O[C@H]1OCCN(Cc2nc(=O)[nH][nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 +491688,C[C@@H](O[C@H]1OCCN(Cc2nc(=O)[nH][nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,579.14839,[M+FA]-,15.0,val,C[C@@H](O[C@H]1OCCN(Cc2nc(=O)[nH][nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 +491689,C[C@@H](O[C@H]1OCCN(Cc2nc(=O)[nH][nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,579.14839,[M+FA]-,20.0,val,C[C@@H](O[C@H]1OCCN(Cc2nc(=O)[nH][nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 +491690,C[C@@H](O[C@H]1OCCN(Cc2nc(=O)[nH][nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,535.15746,[M+H]+,20.0,val,C[C@@H](O[C@H]1OCCN(Cc2nc(=O)[nH][nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 +491691,C[C@@H](O[C@H]1OCCN(Cc2nc(=O)[nH][nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,535.15746,[M+H]+,20.0,val,C[C@@H](O[C@H]1OCCN(Cc2nc(=O)[nH][nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 +491692,C[C@@H](O[C@H]1OCCN(Cc2nc(=O)[nH][nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,535.15746,[M+H]+,60.0,val,C[C@@H](O[C@H]1OCCN(Cc2nc(=O)[nH][nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 +491693,C[C@@H](O[C@H]1OCCN(Cc2nc(=O)[nH][nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,535.15746,[M+H]+,15.0,val,C[C@@H](O[C@H]1OCCN(Cc2nc(=O)[nH][nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 +491694,C[C@@H](O[C@H]1OCCN(Cc2nc(=O)[nH][nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,535.15746,[M+H]+,20.0,val,C[C@@H](O[C@H]1OCCN(Cc2nc(=O)[nH][nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 +491695,C[C@@H](O[C@H]1OCCN(Cc2nc(=O)[nH][nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,535.15746,[M+H]+,60.0,val,C[C@@H](O[C@H]1OCCN(Cc2nc(=O)[nH][nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 +491696,C[C@@H](O[C@H]1OCCN(Cc2nc(=O)[nH][nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,535.15746,[M+H]+,15.0,val,C[C@@H](O[C@H]1OCCN(Cc2nc(=O)[nH][nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 +491697,C[C@@H](O[C@H]1OCCN(Cc2nc(=O)[nH][nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,535.15746,[M+H]+,20.0,val,C[C@@H](O[C@H]1OCCN(Cc2nc(=O)[nH][nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 +491698,C[C@@H](O[C@H]1OCCN(Cc2nc(=O)[nH][nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,533.14291,[M-H]-,20.0,val,C[C@@H](O[C@H]1OCCN(Cc2nc(=O)[nH][nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 +491699,C[C@@H](O[C@H]1OCCN(Cc2nc(=O)[nH][nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,533.14291,[M-H]-,20.0,val,C[C@@H](O[C@H]1OCCN(Cc2nc(=O)[nH][nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 +491700,C[C@@H](O[C@H]1OCCN(Cc2nc(=O)[nH][nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,533.14291,[M-H]-,60.0,val,C[C@@H](O[C@H]1OCCN(Cc2nc(=O)[nH][nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 +491701,C[C@@H](O[C@H]1OCCN(Cc2nc(=O)[nH][nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,533.14291,[M-H]-,30.0,val,C[C@@H](O[C@H]1OCCN(Cc2nc(=O)[nH][nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 +491702,C[C@@H](O[C@H]1OCCN(Cc2nc(=O)[nH][nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,533.14291,[M-H]-,20.0,val,C[C@@H](O[C@H]1OCCN(Cc2nc(=O)[nH][nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 +491703,C[C@@H](O[C@H]1OCCN(Cc2nc(=O)[nH][nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,533.14291,[M-H]-,60.0,val,C[C@@H](O[C@H]1OCCN(Cc2nc(=O)[nH][nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 +491704,C[C@@H](O[C@H]1OCCN(Cc2nc(=O)[nH][nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,533.14291,[M-H]-,30.0,val,C[C@@H](O[C@H]1OCCN(Cc2nc(=O)[nH][nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 +491705,C[C@@H](O[C@H]1OCCN(Cc2nc(=O)[nH][nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,533.14291,[M-H]-,20.0,val,C[C@@H](O[C@H]1OCCN(Cc2nc(=O)[nH][nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 +491706,C[C@@H](O[C@H]1OCCN(Cc2nc(=O)[nH][nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,579.14839,[M+FA]-,20.0,val,C[C@@H](O[C@H]1OCCN(Cc2nc(=O)[nH][nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 +491707,C[C@@H](O[C@H]1OCCN(Cc2nc(=O)[nH][nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,579.14839,[M+FA]-,20.0,val,C[C@@H](O[C@H]1OCCN(Cc2nc(=O)[nH][nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 +491708,C[C@@H](O[C@H]1OCCN(Cc2nc(=O)[nH][nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,579.14839,[M+FA]-,60.0,val,C[C@@H](O[C@H]1OCCN(Cc2nc(=O)[nH][nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 +491709,C[C@@H](O[C@H]1OCCN(Cc2nc(=O)[nH][nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,579.14839,[M+FA]-,15.0,val,C[C@@H](O[C@H]1OCCN(Cc2nc(=O)[nH][nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 +491710,C[C@@H](O[C@H]1OCCN(Cc2nc(=O)[nH][nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,579.14839,[M+FA]-,20.0,val,C[C@@H](O[C@H]1OCCN(Cc2nc(=O)[nH][nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 +491711,C[C@@H](O[C@H]1OCCN(Cc2nc(=O)[nH][nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,579.14839,[M+FA]-,60.0,val,C[C@@H](O[C@H]1OCCN(Cc2nc(=O)[nH][nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 +491712,C[C@@H](O[C@H]1OCCN(Cc2nc(=O)[nH][nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,579.14839,[M+FA]-,15.0,val,C[C@@H](O[C@H]1OCCN(Cc2nc(=O)[nH][nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 +491713,C[C@@H](O[C@H]1OCCN(Cc2nc(=O)[nH][nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,579.14839,[M+FA]-,20.0,val,C[C@@H](O[C@H]1OCCN(Cc2nc(=O)[nH][nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 +491714,C[C@@H](O[C@H]1OCCN(Cc2nc(=O)[nH][nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,535.15746,[M+H]+,20.0,val,C[C@@H](O[C@H]1OCCN(Cc2nc(=O)[nH][nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 +491715,C[C@@H](O[C@H]1OCCN(Cc2nc(=O)[nH][nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,535.15746,[M+H]+,20.0,val,C[C@@H](O[C@H]1OCCN(Cc2nc(=O)[nH][nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 +491716,C[C@@H](O[C@H]1OCCN(Cc2nc(=O)[nH][nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,535.15746,[M+H]+,15.0,val,C[C@@H](O[C@H]1OCCN(Cc2nc(=O)[nH][nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 +491717,C[C@@H](O[C@H]1OCCN(Cc2nc(=O)[nH][nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,535.15746,[M+H]+,60.0,val,C[C@@H](O[C@H]1OCCN(Cc2nc(=O)[nH][nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 +491718,C[C@@H](O[C@H]1OCCN(Cc2nc(=O)[nH][nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,535.15746,[M+H]+,30.0,val,C[C@@H](O[C@H]1OCCN(Cc2nc(=O)[nH][nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 +491719,C[C@@H](O[C@H]1OCCN(Cc2nc(=O)[nH][nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,535.15746,[M+H]+,20.0,val,C[C@@H](O[C@H]1OCCN(Cc2nc(=O)[nH][nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 +491720,C[C@@H](O[C@H]1OCCN(Cc2nc(=O)[nH][nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,535.15746,[M+H]+,60.0,val,C[C@@H](O[C@H]1OCCN(Cc2nc(=O)[nH][nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 +491721,C[C@@H](O[C@H]1OCCN(Cc2nc(=O)[nH][nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,535.15746,[M+H]+,20.0,val,C[C@@H](O[C@H]1OCCN(Cc2nc(=O)[nH][nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 +491722,c1ccc(-c2c(-c3ccccc3)c3c(NC[C@@H]4CCCO4)ncnc3o2)cc1,372.17065,[M+H]+,20.0,val,c1ccc(-c2oc3ncnc(NC[C@@H]4CCCO4)c3c2-c2ccccc2)cc1 +491723,c1ccc(-c2c(-c3ccccc3)c3c(NC[C@@H]4CCCO4)ncnc3o2)cc1,372.17065,[M+H]+,20.0,val,c1ccc(-c2oc3ncnc(NC[C@@H]4CCCO4)c3c2-c2ccccc2)cc1 +491724,c1ccc(-c2c(-c3ccccc3)c3c(NC[C@@H]4CCCO4)ncnc3o2)cc1,372.17065,[M+H]+,60.0,val,c1ccc(-c2oc3ncnc(NC[C@@H]4CCCO4)c3c2-c2ccccc2)cc1 +491725,c1ccc(-c2c(-c3ccccc3)c3c(NC[C@@H]4CCCO4)ncnc3o2)cc1,372.17065,[M+H]+,20.0,val,c1ccc(-c2oc3ncnc(NC[C@@H]4CCCO4)c3c2-c2ccccc2)cc1 +491726,c1ccc(-c2c(-c3ccccc3)c3c(NC[C@@H]4CCCO4)ncnc3o2)cc1,372.17065,[M+H]+,45.0,val,c1ccc(-c2oc3ncnc(NC[C@@H]4CCCO4)c3c2-c2ccccc2)cc1 +491727,c1ccc(-c2c(-c3ccccc3)c3c(NC[C@@H]4CCCO4)ncnc3o2)cc1,372.17065,[M+H]+,60.0,val,c1ccc(-c2oc3ncnc(NC[C@@H]4CCCO4)c3c2-c2ccccc2)cc1 +491728,c1ccc(-c2c(-c3ccccc3)c3c(NC[C@@H]4CCCO4)ncnc3o2)cc1,372.17065,[M+H]+,20.0,val,c1ccc(-c2oc3ncnc(NC[C@@H]4CCCO4)c3c2-c2ccccc2)cc1 +491729,CC1(CC(=O)Nc2ccccc2)Nc2ccccc2C(=O)N1c1ccccc1,370.1561,[M-H]-,20.0,val,CC1(CC(=O)Nc2ccccc2)Nc2ccccc2C(=O)N1c1ccccc1 +491730,CC1(CC(=O)Nc2ccccc2)Nc2ccccc2C(=O)N1c1ccccc1,370.1561,[M-H]-,20.0,val,CC1(CC(=O)Nc2ccccc2)Nc2ccccc2C(=O)N1c1ccccc1 +491731,CC1(CC(=O)Nc2ccccc2)Nc2ccccc2C(=O)N1c1ccccc1,370.1561,[M-H]-,60.0,val,CC1(CC(=O)Nc2ccccc2)Nc2ccccc2C(=O)N1c1ccccc1 +491732,CC1(CC(=O)Nc2ccccc2)Nc2ccccc2C(=O)N1c1ccccc1,370.1561,[M-H]-,30.0,val,CC1(CC(=O)Nc2ccccc2)Nc2ccccc2C(=O)N1c1ccccc1 +491733,CC1(CC(=O)Nc2ccccc2)Nc2ccccc2C(=O)N1c1ccccc1,370.1561,[M-H]-,20.0,val,CC1(CC(=O)Nc2ccccc2)Nc2ccccc2C(=O)N1c1ccccc1 +491734,CC1(CC(=O)Nc2ccccc2)Nc2ccccc2C(=O)N1c1ccccc1,370.1561,[M-H]-,60.0,val,CC1(CC(=O)Nc2ccccc2)Nc2ccccc2C(=O)N1c1ccccc1 +491735,CC1(CC(=O)Nc2ccccc2)Nc2ccccc2C(=O)N1c1ccccc1,370.1561,[M-H]-,30.0,val,CC1(CC(=O)Nc2ccccc2)Nc2ccccc2C(=O)N1c1ccccc1 +491736,CC1(CC(=O)Nc2ccccc2)Nc2ccccc2C(=O)N1c1ccccc1,370.1561,[M-H]-,20.0,val,CC1(CC(=O)Nc2ccccc2)Nc2ccccc2C(=O)N1c1ccccc1 +491737,CC1(CC(=O)Nc2ccccc2)Nc2ccccc2C(=O)N1c1ccccc1,406.13278,[M+Cl]-,20.0,val,CC1(CC(=O)Nc2ccccc2)Nc2ccccc2C(=O)N1c1ccccc1 +491738,CC1(CC(=O)Nc2ccccc2)Nc2ccccc2C(=O)N1c1ccccc1,406.13278,[M+Cl]-,20.0,val,CC1(CC(=O)Nc2ccccc2)Nc2ccccc2C(=O)N1c1ccccc1 +491739,CC1(CC(=O)Nc2ccccc2)Nc2ccccc2C(=O)N1c1ccccc1,406.13278,[M+Cl]-,60.0,val,CC1(CC(=O)Nc2ccccc2)Nc2ccccc2C(=O)N1c1ccccc1 +491740,CC1(CC(=O)Nc2ccccc2)Nc2ccccc2C(=O)N1c1ccccc1,406.13278,[M+Cl]-,15.0,val,CC1(CC(=O)Nc2ccccc2)Nc2ccccc2C(=O)N1c1ccccc1 +491741,CC1(CC(=O)Nc2ccccc2)Nc2ccccc2C(=O)N1c1ccccc1,406.13278,[M+Cl]-,20.0,val,CC1(CC(=O)Nc2ccccc2)Nc2ccccc2C(=O)N1c1ccccc1 +491742,CC1(CC(=O)Nc2ccccc2)Nc2ccccc2C(=O)N1c1ccccc1,416.16158,[M+FA]-,20.0,val,CC1(CC(=O)Nc2ccccc2)Nc2ccccc2C(=O)N1c1ccccc1 +491743,CC1(CC(=O)Nc2ccccc2)Nc2ccccc2C(=O)N1c1ccccc1,416.16158,[M+FA]-,20.0,val,CC1(CC(=O)Nc2ccccc2)Nc2ccccc2C(=O)N1c1ccccc1 +491744,CC1(CC(=O)Nc2ccccc2)Nc2ccccc2C(=O)N1c1ccccc1,416.16158,[M+FA]-,60.0,val,CC1(CC(=O)Nc2ccccc2)Nc2ccccc2C(=O)N1c1ccccc1 +491745,CC1(CC(=O)Nc2ccccc2)Nc2ccccc2C(=O)N1c1ccccc1,416.16158,[M+FA]-,15.0,val,CC1(CC(=O)Nc2ccccc2)Nc2ccccc2C(=O)N1c1ccccc1 +491746,CC1(CC(=O)Nc2ccccc2)Nc2ccccc2C(=O)N1c1ccccc1,416.16158,[M+FA]-,20.0,val,CC1(CC(=O)Nc2ccccc2)Nc2ccccc2C(=O)N1c1ccccc1 +491747,CC1(CC(=O)Nc2ccccc2)Nc2ccccc2C(=O)N1c1ccccc1,372.17065,[M+H]+,20.0,val,CC1(CC(=O)Nc2ccccc2)Nc2ccccc2C(=O)N1c1ccccc1 +491748,CC1(CC(=O)Nc2ccccc2)Nc2ccccc2C(=O)N1c1ccccc1,372.17065,[M+H]+,20.0,val,CC1(CC(=O)Nc2ccccc2)Nc2ccccc2C(=O)N1c1ccccc1 +491749,CC1(CC(=O)Nc2ccccc2)Nc2ccccc2C(=O)N1c1ccccc1,372.17065,[M+H]+,60.0,val,CC1(CC(=O)Nc2ccccc2)Nc2ccccc2C(=O)N1c1ccccc1 +491750,CC1(CC(=O)Nc2ccccc2)Nc2ccccc2C(=O)N1c1ccccc1,372.17065,[M+H]+,15.0,val,CC1(CC(=O)Nc2ccccc2)Nc2ccccc2C(=O)N1c1ccccc1 +491751,CC1(CC(=O)Nc2ccccc2)Nc2ccccc2C(=O)N1c1ccccc1,372.17065,[M+H]+,20.0,val,CC1(CC(=O)Nc2ccccc2)Nc2ccccc2C(=O)N1c1ccccc1 +491752,COc1ccccc1Oc1c(NS(=O)(=O)c2ncc(C)cc2)nc(-c2ccncc2)nc1OC,478.11906,[M-H]-,20.0,val,COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C)cn2)nc(-c2ccncc2)nc1OC +491753,COc1ccccc1Oc1c(NS(=O)(=O)c2ncc(C)cc2)nc(-c2ccncc2)nc1OC,478.11906,[M-H]-,20.0,val,COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C)cn2)nc(-c2ccncc2)nc1OC +491754,COc1ccccc1Oc1c(NS(=O)(=O)c2ncc(C)cc2)nc(-c2ccncc2)nc1OC,478.11906,[M-H]-,60.0,val,COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C)cn2)nc(-c2ccncc2)nc1OC +491755,COc1ccccc1Oc1c(NS(=O)(=O)c2ncc(C)cc2)nc(-c2ccncc2)nc1OC,478.11906,[M-H]-,20.0,val,COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C)cn2)nc(-c2ccncc2)nc1OC +491756,COc1ccccc1Oc1c(NS(=O)(=O)c2ncc(C)cc2)nc(-c2ccncc2)nc1OC,478.11906,[M-H]-,45.0,val,COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C)cn2)nc(-c2ccncc2)nc1OC +491757,COc1ccccc1Oc1c(NS(=O)(=O)c2ncc(C)cc2)nc(-c2ccncc2)nc1OC,480.13362,[M+H]+,20.0,val,COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C)cn2)nc(-c2ccncc2)nc1OC +491758,COc1ccccc1Oc1c(NS(=O)(=O)c2ncc(C)cc2)nc(-c2ccncc2)nc1OC,480.13362,[M+H]+,20.0,val,COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C)cn2)nc(-c2ccncc2)nc1OC +491759,COc1ccccc1Oc1c(NS(=O)(=O)c2ncc(C)cc2)nc(-c2ccncc2)nc1OC,480.13362,[M+H]+,60.0,val,COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C)cn2)nc(-c2ccncc2)nc1OC +491760,COc1ccccc1Oc1c(NS(=O)(=O)c2ncc(C)cc2)nc(-c2ccncc2)nc1OC,480.13362,[M+H]+,15.0,val,COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C)cn2)nc(-c2ccncc2)nc1OC +491761,COc1ccccc1Oc1c(NS(=O)(=O)c2ncc(C)cc2)nc(-c2ccncc2)nc1OC,480.13362,[M+H]+,20.0,val,COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C)cn2)nc(-c2ccncc2)nc1OC +491762,CCOC(=O)c1nn(-c2ccccc2Cl)c(=O)cc1OCC(=O)Nc1cc(C)ccc1OC,472.12699,[M+H]+,20.0,val,CCOC(=O)c1nn(-c2ccccc2Cl)c(=O)cc1OCC(=O)Nc1cc(C)ccc1OC +491763,CCOC(=O)c1nn(-c2ccccc2Cl)c(=O)cc1OCC(=O)Nc1cc(C)ccc1OC,472.12699,[M+H]+,20.0,val,CCOC(=O)c1nn(-c2ccccc2Cl)c(=O)cc1OCC(=O)Nc1cc(C)ccc1OC +491764,CCOC(=O)c1nn(-c2ccccc2Cl)c(=O)cc1OCC(=O)Nc1cc(C)ccc1OC,472.12699,[M+H]+,60.0,val,CCOC(=O)c1nn(-c2ccccc2Cl)c(=O)cc1OCC(=O)Nc1cc(C)ccc1OC +491765,CCOC(=O)c1nn(-c2ccccc2Cl)c(=O)cc1OCC(=O)Nc1cc(C)ccc1OC,472.12699,[M+H]+,30.0,val,CCOC(=O)c1nn(-c2ccccc2Cl)c(=O)cc1OCC(=O)Nc1cc(C)ccc1OC +491766,CCOC(=O)c1nn(-c2ccccc2Cl)c(=O)cc1OCC(=O)Nc1cc(C)ccc1OC,472.12699,[M+H]+,20.0,val,CCOC(=O)c1nn(-c2ccccc2Cl)c(=O)cc1OCC(=O)Nc1cc(C)ccc1OC +491767,CCOC(=O)c1nn(-c2ccccc2Cl)c(=O)cc1OCC(=O)Nc1cc(C)ccc1OC,472.12699,[M+H]+,60.0,val,CCOC(=O)c1nn(-c2ccccc2Cl)c(=O)cc1OCC(=O)Nc1cc(C)ccc1OC +491768,CCOC(=O)c1nn(-c2ccccc2Cl)c(=O)cc1OCC(=O)Nc1cc(C)ccc1OC,472.12699,[M+H]+,30.0,val,CCOC(=O)c1nn(-c2ccccc2Cl)c(=O)cc1OCC(=O)Nc1cc(C)ccc1OC +491769,CCOC(=O)c1nn(-c2ccccc2Cl)c(=O)cc1OCC(=O)Nc1cc(C)ccc1OC,472.12699,[M+H]+,20.0,val,CCOC(=O)c1nn(-c2ccccc2Cl)c(=O)cc1OCC(=O)Nc1cc(C)ccc1OC +491770,O=C(NCc1ccc(F)cc1)Nc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)CCC2,438.12932,[M-H]-,20.0,val,O=C(NCc1ccc(F)cc1)Nc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)CCC2 +491771,O=C(NCc1ccc(F)cc1)Nc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)CCC2,438.12932,[M-H]-,20.0,val,O=C(NCc1ccc(F)cc1)Nc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)CCC2 +491772,O=C(NCc1ccc(F)cc1)Nc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)CCC2,438.12932,[M-H]-,45.0,val,O=C(NCc1ccc(F)cc1)Nc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)CCC2 +491773,O=C(NCc1ccc(F)cc1)Nc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)CCC2,438.12932,[M-H]-,60.0,val,O=C(NCc1ccc(F)cc1)Nc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)CCC2 +491774,O=C(NCc1ccc(F)cc1)Nc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)CCC2,438.12932,[M-H]-,20.0,val,O=C(NCc1ccc(F)cc1)Nc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)CCC2 +491775,O=C(NCc1ccc(F)cc1)Nc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)CCC2,484.13479,[M+FA]-,20.0,val,O=C(NCc1ccc(F)cc1)Nc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)CCC2 +491776,O=C(NCc1ccc(F)cc1)Nc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)CCC2,484.13479,[M+FA]-,20.0,val,O=C(NCc1ccc(F)cc1)Nc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)CCC2 +491777,O=C(NCc1ccc(F)cc1)Nc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)CCC2,484.13479,[M+FA]-,60.0,val,O=C(NCc1ccc(F)cc1)Nc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)CCC2 +491778,O=C(NCc1ccc(F)cc1)Nc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)CCC2,484.13479,[M+FA]-,15.0,val,O=C(NCc1ccc(F)cc1)Nc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)CCC2 +491779,O=C(NCc1ccc(F)cc1)Nc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)CCC2,484.13479,[M+FA]-,20.0,val,O=C(NCc1ccc(F)cc1)Nc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)CCC2 +491780,O=C(NCc1ccc(F)cc1)Nc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)CCC2,484.13479,[M+FA]-,60.0,val,O=C(NCc1ccc(F)cc1)Nc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)CCC2 +491781,O=C(NCc1ccc(F)cc1)Nc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)CCC2,484.13479,[M+FA]-,20.0,val,O=C(NCc1ccc(F)cc1)Nc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)CCC2 +491782,O=C(NCc1ccc(F)cc1)Nc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)CCC2,484.13479,[M+FA]-,15.0,val,O=C(NCc1ccc(F)cc1)Nc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)CCC2 +491783,O=C(c1cccc(NS(=O)(=O)c2cccc(F)c2)c1)N1CCN(c2ccccc2)CC1,438.12932,[M-H]-,20.0,val,O=C(c1cccc(NS(=O)(=O)c2cccc(F)c2)c1)N1CCN(c2ccccc2)CC1 +491784,O=C(c1cccc(NS(=O)(=O)c2cccc(F)c2)c1)N1CCN(c2ccccc2)CC1,438.12932,[M-H]-,20.0,val,O=C(c1cccc(NS(=O)(=O)c2cccc(F)c2)c1)N1CCN(c2ccccc2)CC1 +491785,O=C(c1cccc(NS(=O)(=O)c2cccc(F)c2)c1)N1CCN(c2ccccc2)CC1,438.12932,[M-H]-,60.0,val,O=C(c1cccc(NS(=O)(=O)c2cccc(F)c2)c1)N1CCN(c2ccccc2)CC1 +491786,O=C(c1cccc(NS(=O)(=O)c2cccc(F)c2)c1)N1CCN(c2ccccc2)CC1,438.12932,[M-H]-,20.0,val,O=C(c1cccc(NS(=O)(=O)c2cccc(F)c2)c1)N1CCN(c2ccccc2)CC1 +491787,O=C(c1cccc(NS(=O)(=O)c2cccc(F)c2)c1)N1CCN(c2ccccc2)CC1,438.12932,[M-H]-,60.0,val,O=C(c1cccc(NS(=O)(=O)c2cccc(F)c2)c1)N1CCN(c2ccccc2)CC1 +491788,O=C(c1cccc(NS(=O)(=O)c2cccc(F)c2)c1)N1CCN(c2ccccc2)CC1,438.12932,[M-H]-,20.0,val,O=C(c1cccc(NS(=O)(=O)c2cccc(F)c2)c1)N1CCN(c2ccccc2)CC1 +491789,O=C(c1cccc(NS(=O)(=O)c2cccc(F)c2)c1)N1CCN(c2ccccc2)CC1,440.14387,[M+H]+,20.0,val,O=C(c1cccc(NS(=O)(=O)c2cccc(F)c2)c1)N1CCN(c2ccccc2)CC1 +491790,O=C(c1cccc(NS(=O)(=O)c2cccc(F)c2)c1)N1CCN(c2ccccc2)CC1,440.14387,[M+H]+,20.0,val,O=C(c1cccc(NS(=O)(=O)c2cccc(F)c2)c1)N1CCN(c2ccccc2)CC1 +491791,O=C(c1cccc(NS(=O)(=O)c2cccc(F)c2)c1)N1CCN(c2ccccc2)CC1,440.14387,[M+H]+,30.0,val,O=C(c1cccc(NS(=O)(=O)c2cccc(F)c2)c1)N1CCN(c2ccccc2)CC1 +491792,O=C(c1cccc(NS(=O)(=O)c2cccc(F)c2)c1)N1CCN(c2ccccc2)CC1,440.14387,[M+H]+,60.0,val,O=C(c1cccc(NS(=O)(=O)c2cccc(F)c2)c1)N1CCN(c2ccccc2)CC1 +491793,O=C(c1cccc(NS(=O)(=O)c2cccc(F)c2)c1)N1CCN(c2ccccc2)CC1,440.14387,[M+H]+,15.0,val,O=C(c1cccc(NS(=O)(=O)c2cccc(F)c2)c1)N1CCN(c2ccccc2)CC1 +491794,O=C(c1cccc(NS(=O)(=O)c2cccc(F)c2)c1)N1CCN(c2ccccc2)CC1,440.14387,[M+H]+,20.0,val,O=C(c1cccc(NS(=O)(=O)c2cccc(F)c2)c1)N1CCN(c2ccccc2)CC1 +491795,O=C(c1cccc(NS(=O)(=O)c2cccc(F)c2)c1)N1CCN(c2ccccc2)CC1,440.14387,[M+H]+,60.0,val,O=C(c1cccc(NS(=O)(=O)c2cccc(F)c2)c1)N1CCN(c2ccccc2)CC1 +491796,O=C(c1cccc(NS(=O)(=O)c2cccc(F)c2)c1)N1CCN(c2ccccc2)CC1,440.14387,[M+H]+,20.0,val,O=C(c1cccc(NS(=O)(=O)c2cccc(F)c2)c1)N1CCN(c2ccccc2)CC1 +491797,O=C(NCc1ccc(F)cc1)Nc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)CCC2,440.14387,[M+H]+,20.0,val,O=C(NCc1ccc(F)cc1)Nc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)CCC2 +491798,O=C(NCc1ccc(F)cc1)Nc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)CCC2,440.14387,[M+H]+,20.0,val,O=C(NCc1ccc(F)cc1)Nc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)CCC2 +491799,O=C(NCc1ccc(F)cc1)Nc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)CCC2,440.14387,[M+H]+,60.0,val,O=C(NCc1ccc(F)cc1)Nc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)CCC2 +491800,O=C(NCc1ccc(F)cc1)Nc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)CCC2,440.14387,[M+H]+,30.0,val,O=C(NCc1ccc(F)cc1)Nc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)CCC2 +491801,O=C(NCc1ccc(F)cc1)Nc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)CCC2,440.14387,[M+H]+,20.0,val,O=C(NCc1ccc(F)cc1)Nc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)CCC2 +491802,O=C(NCc1ccc(F)cc1)Nc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)CCC2,440.14387,[M+H]+,60.0,val,O=C(NCc1ccc(F)cc1)Nc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)CCC2 +491803,O=C(NCc1ccc(F)cc1)Nc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)CCC2,440.14387,[M+H]+,30.0,val,O=C(NCc1ccc(F)cc1)Nc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)CCC2 +491804,O=C(NCc1ccc(F)cc1)Nc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)CCC2,440.14387,[M+H]+,20.0,val,O=C(NCc1ccc(F)cc1)Nc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)CCC2 +491805,Nc1nonc1C(=O)NCCNCc1c(OCc2ccccc2F)ccc2ccccc12,434.16339,[M-H]-,20.0,val,Nc1nonc1C(=O)NCCNCc1c(OCc2ccccc2F)ccc2ccccc12 +491806,Nc1nonc1C(=O)NCCNCc1c(OCc2ccccc2F)ccc2ccccc12,434.16339,[M-H]-,60.0,val,Nc1nonc1C(=O)NCCNCc1c(OCc2ccccc2F)ccc2ccccc12 +491807,Nc1nonc1C(=O)NCCNCc1c(OCc2ccccc2F)ccc2ccccc12,434.16339,[M-H]-,30.0,val,Nc1nonc1C(=O)NCCNCc1c(OCc2ccccc2F)ccc2ccccc12 +491808,Nc1nonc1C(=O)NCCNCc1c(OCc2ccccc2F)ccc2ccccc12,434.16339,[M-H]-,20.0,val,Nc1nonc1C(=O)NCCNCc1c(OCc2ccccc2F)ccc2ccccc12 +491809,Nc1nonc1C(=O)NCCNCc1c(OCc2ccccc2F)ccc2ccccc12,436.17794,[M+H]+,15.0,val,Nc1nonc1C(=O)NCCNCc1c(OCc2ccccc2F)ccc2ccccc12 +491810,Nc1nonc1C(=O)NCCNCc1c(OCc2ccccc2F)ccc2ccccc12,436.17794,[M+H]+,15.0,val,Nc1nonc1C(=O)NCCNCc1c(OCc2ccccc2F)ccc2ccccc12 +491811,Nc1nonc1C(=O)NCCNCc1c(OCc2ccccc2F)ccc2ccccc12,436.17794,[M+H]+,20.0,val,Nc1nonc1C(=O)NCCNCc1c(OCc2ccccc2F)ccc2ccccc12 +491812,Nc1nonc1C(=O)NCCNCc1c(OCc2ccccc2F)ccc2ccccc12,436.17794,[M+H]+,60.0,val,Nc1nonc1C(=O)NCCNCc1c(OCc2ccccc2F)ccc2ccccc12 +491813,Nc1nonc1C(=O)NCCNCc1c(OCc2ccccc2F)ccc2ccccc12,436.17794,[M+H]+,15.0,val,Nc1nonc1C(=O)NCCNCc1c(OCc2ccccc2F)ccc2ccccc12 +491814,Nc1nonc1C(=O)NCCNCc1c(OCc2ccccc2F)ccc2ccccc12,436.17794,[M+H]+,60.0,val,Nc1nonc1C(=O)NCCNCc1c(OCc2ccccc2F)ccc2ccccc12 +491815,Nc1nonc1C(=O)NCCNCc1c(OCc2ccccc2F)ccc2ccccc12,436.17794,[M+H]+,20.0,val,Nc1nonc1C(=O)NCCNCc1c(OCc2ccccc2F)ccc2ccccc12 +491816,Nc1nonc1C(=O)NCCNCc1c(OCc2ccccc2F)ccc2ccccc12,436.17794,[M+H]+,15.0,val,Nc1nonc1C(=O)NCCNCc1c(OCc2ccccc2F)ccc2ccccc12 +491817,O=C(CC1CCCC1)Nc1c(C(=O)Nc2cc3c(cc2)OCO3)oc2ccccc12,405.1456,[M-H]-,20.0,val,O=C(CC1CCCC1)Nc1c(C(=O)Nc2ccc3c(c2)OCO3)oc2ccccc12 +491818,O=C(CC1CCCC1)Nc1c(C(=O)Nc2cc3c(cc2)OCO3)oc2ccccc12,405.1456,[M-H]-,20.0,val,O=C(CC1CCCC1)Nc1c(C(=O)Nc2ccc3c(c2)OCO3)oc2ccccc12 +491819,O=C(CC1CCCC1)Nc1c(C(=O)Nc2cc3c(cc2)OCO3)oc2ccccc12,405.1456,[M-H]-,60.0,val,O=C(CC1CCCC1)Nc1c(C(=O)Nc2ccc3c(c2)OCO3)oc2ccccc12 +491820,O=C(CC1CCCC1)Nc1c(C(=O)Nc2cc3c(cc2)OCO3)oc2ccccc12,405.1456,[M-H]-,30.0,val,O=C(CC1CCCC1)Nc1c(C(=O)Nc2ccc3c(c2)OCO3)oc2ccccc12 +491821,O=C(CC1CCCC1)Nc1c(C(=O)Nc2cc3c(cc2)OCO3)oc2ccccc12,405.1456,[M-H]-,20.0,val,O=C(CC1CCCC1)Nc1c(C(=O)Nc2ccc3c(c2)OCO3)oc2ccccc12 +491822,O=C(CC1CCCC1)Nc1c(C(=O)Nc2cc3c(cc2)OCO3)oc2ccccc12,407.16015,[M+H]+,20.0,val,O=C(CC1CCCC1)Nc1c(C(=O)Nc2ccc3c(c2)OCO3)oc2ccccc12 +491823,O=C(CC1CCCC1)Nc1c(C(=O)Nc2cc3c(cc2)OCO3)oc2ccccc12,407.16015,[M+H]+,20.0,val,O=C(CC1CCCC1)Nc1c(C(=O)Nc2ccc3c(c2)OCO3)oc2ccccc12 +491824,O=C(CC1CCCC1)Nc1c(C(=O)Nc2cc3c(cc2)OCO3)oc2ccccc12,407.16015,[M+H]+,60.0,val,O=C(CC1CCCC1)Nc1c(C(=O)Nc2ccc3c(c2)OCO3)oc2ccccc12 +491825,O=C(CC1CCCC1)Nc1c(C(=O)Nc2cc3c(cc2)OCO3)oc2ccccc12,407.16015,[M+H]+,15.0,val,O=C(CC1CCCC1)Nc1c(C(=O)Nc2ccc3c(c2)OCO3)oc2ccccc12 +491826,O=C(CC1CCCC1)Nc1c(C(=O)Nc2cc3c(cc2)OCO3)oc2ccccc12,407.16015,[M+H]+,20.0,val,O=C(CC1CCCC1)Nc1c(C(=O)Nc2ccc3c(c2)OCO3)oc2ccccc12 +491827,Nc1c2c(-c3ccc(Oc4ccccc4)cc3)cn(C3CCCC3)c2ncn1,371.18664,[M+H]+,20.0,val,Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2C1CCCC1 +491828,Nc1c2c(-c3ccc(Oc4ccccc4)cc3)cn(C3CCCC3)c2ncn1,371.18664,[M+H]+,20.0,val,Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2C1CCCC1 +491829,Nc1c2c(-c3ccc(Oc4ccccc4)cc3)cn(C3CCCC3)c2ncn1,371.18664,[M+H]+,60.0,val,Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2C1CCCC1 +491830,Nc1c2c(-c3ccc(Oc4ccccc4)cc3)cn(C3CCCC3)c2ncn1,371.18664,[M+H]+,20.0,val,Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2C1CCCC1 +491831,Nc1c2c(-c3ccc(Oc4ccccc4)cc3)cn(C3CCCC3)c2ncn1,371.18664,[M+H]+,45.0,val,Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2C1CCCC1 +491832,Nc1c2c(-c3ccc(Oc4ccccc4)cc3)cn(C3CCCC3)c2ncn1,371.18664,[M+H]+,60.0,val,Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2C1CCCC1 +491833,Nc1c2c(-c3ccc(Oc4ccccc4)cc3)cn(C3CCCC3)c2ncn1,371.18664,[M+H]+,20.0,val,Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2C1CCCC1 +491834,Nc1c2c(-c3ccc(Oc4ccccc4)cc3)cn(C3CCCC3)c2ncn1,371.18664,[M+H]+,45.0,val,Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2C1CCCC1 +491835,c1ccc(Nc2c(-c3ccc(N4CCOCC4)cc3)nc3ccccn23)cc1,371.18664,[M+H]+,20.0,val,c1ccc(Nc2c(-c3ccc(N4CCOCC4)cc3)nc3ccccn23)cc1 +491836,c1ccc(Nc2c(-c3ccc(N4CCOCC4)cc3)nc3ccccn23)cc1,371.18664,[M+H]+,20.0,val,c1ccc(Nc2c(-c3ccc(N4CCOCC4)cc3)nc3ccccn23)cc1 +491837,c1ccc(Nc2c(-c3ccc(N4CCOCC4)cc3)nc3ccccn23)cc1,371.18664,[M+H]+,60.0,val,c1ccc(Nc2c(-c3ccc(N4CCOCC4)cc3)nc3ccccn23)cc1 +491838,c1ccc(Nc2c(-c3ccc(N4CCOCC4)cc3)nc3ccccn23)cc1,371.18664,[M+H]+,20.0,val,c1ccc(Nc2c(-c3ccc(N4CCOCC4)cc3)nc3ccccn23)cc1 +491839,c1ccc(Nc2c(-c3ccc(N4CCOCC4)cc3)nc3ccccn23)cc1,371.18664,[M+H]+,60.0,val,c1ccc(Nc2c(-c3ccc(N4CCOCC4)cc3)nc3ccccn23)cc1 +491840,O=C(NCc1ccc(C(=O)N2CCc3c(C2)nc[nH]c3=O)cc1)OCc1ccccc1,417.15683,[M-H]-,20.0,val,O=C(NCc1ccc(C(=O)N2CCc3c(nc[nH]c3=O)C2)cc1)OCc1ccccc1 +491841,O=C(NCc1ccc(C(=O)N2CCc3c(C2)nc[nH]c3=O)cc1)OCc1ccccc1,417.15683,[M-H]-,20.0,val,O=C(NCc1ccc(C(=O)N2CCc3c(nc[nH]c3=O)C2)cc1)OCc1ccccc1 +491842,O=C(NCc1ccc(C(=O)N2CCc3c(C2)nc[nH]c3=O)cc1)OCc1ccccc1,417.15683,[M-H]-,60.0,val,O=C(NCc1ccc(C(=O)N2CCc3c(nc[nH]c3=O)C2)cc1)OCc1ccccc1 +491843,O=C(NCc1ccc(C(=O)N2CCc3c(C2)nc[nH]c3=O)cc1)OCc1ccccc1,417.15683,[M-H]-,30.0,val,O=C(NCc1ccc(C(=O)N2CCc3c(nc[nH]c3=O)C2)cc1)OCc1ccccc1 +491844,O=C(NCc1ccc(C(=O)N2CCc3c(C2)nc[nH]c3=O)cc1)OCc1ccccc1,417.15683,[M-H]-,20.0,val,O=C(NCc1ccc(C(=O)N2CCc3c(nc[nH]c3=O)C2)cc1)OCc1ccccc1 +491845,O=C(NCc1ccc(C(=O)N2CCc3c(C2)nc[nH]c3=O)cc1)OCc1ccccc1,417.15683,[M-H]-,60.0,val,O=C(NCc1ccc(C(=O)N2CCc3c(nc[nH]c3=O)C2)cc1)OCc1ccccc1 +491846,O=C(NCc1ccc(C(=O)N2CCc3c(C2)nc[nH]c3=O)cc1)OCc1ccccc1,417.15683,[M-H]-,30.0,val,O=C(NCc1ccc(C(=O)N2CCc3c(nc[nH]c3=O)C2)cc1)OCc1ccccc1 +491847,O=C(NCc1ccc(C(=O)N2CCc3c(C2)nc[nH]c3=O)cc1)OCc1ccccc1,417.15683,[M-H]-,20.0,val,O=C(NCc1ccc(C(=O)N2CCc3c(nc[nH]c3=O)C2)cc1)OCc1ccccc1 +491848,O=C(NCc1ccc(C(=O)N2CCc3c(C2)nc[nH]c3=O)cc1)OCc1ccccc1,419.17138,[M+H]+,20.0,val,O=C(NCc1ccc(C(=O)N2CCc3c(nc[nH]c3=O)C2)cc1)OCc1ccccc1 +491849,O=C(NCc1ccc(C(=O)N2CCc3c(C2)nc[nH]c3=O)cc1)OCc1ccccc1,419.17138,[M+H]+,20.0,val,O=C(NCc1ccc(C(=O)N2CCc3c(nc[nH]c3=O)C2)cc1)OCc1ccccc1 +491850,O=C(NCc1ccc(C(=O)N2CCc3c(C2)nc[nH]c3=O)cc1)OCc1ccccc1,419.17138,[M+H]+,60.0,val,O=C(NCc1ccc(C(=O)N2CCc3c(nc[nH]c3=O)C2)cc1)OCc1ccccc1 +491851,O=C(NCc1ccc(C(=O)N2CCc3c(C2)nc[nH]c3=O)cc1)OCc1ccccc1,419.17138,[M+H]+,30.0,val,O=C(NCc1ccc(C(=O)N2CCc3c(nc[nH]c3=O)C2)cc1)OCc1ccccc1 +491852,O=C(NCc1ccc(C(=O)N2CCc3c(C2)nc[nH]c3=O)cc1)OCc1ccccc1,419.17138,[M+H]+,20.0,val,O=C(NCc1ccc(C(=O)N2CCc3c(nc[nH]c3=O)C2)cc1)OCc1ccccc1 +491853,O=C(NCc1ccc(C(=O)N2CCc3c(C2)nc[nH]c3=O)cc1)OCc1ccccc1,419.17138,[M+H]+,60.0,val,O=C(NCc1ccc(C(=O)N2CCc3c(nc[nH]c3=O)C2)cc1)OCc1ccccc1 +491854,O=C(NCc1ccc(C(=O)N2CCc3c(C2)nc[nH]c3=O)cc1)OCc1ccccc1,419.17138,[M+H]+,30.0,val,O=C(NCc1ccc(C(=O)N2CCc3c(nc[nH]c3=O)C2)cc1)OCc1ccccc1 +491855,O=C(NCc1ccc(C(=O)N2CCc3c(C2)nc[nH]c3=O)cc1)OCc1ccccc1,419.17138,[M+H]+,20.0,val,O=C(NCc1ccc(C(=O)N2CCc3c(nc[nH]c3=O)C2)cc1)OCc1ccccc1 +491856,COc1cc2c(cc1)c(C)c(CCC(=O)Nc1ccc(Cn3cncn3)cc1)c(=O)o2,417.15683,[M-H]-,20.0,val,COc1ccc2c(C)c(CCC(=O)Nc3ccc(Cn4cncn4)cc3)c(=O)oc2c1 +491857,COc1cc2c(cc1)c(C)c(CCC(=O)Nc1ccc(Cn3cncn3)cc1)c(=O)o2,417.15683,[M-H]-,20.0,val,COc1ccc2c(C)c(CCC(=O)Nc3ccc(Cn4cncn4)cc3)c(=O)oc2c1 +491858,COc1cc2c(cc1)c(C)c(CCC(=O)Nc1ccc(Cn3cncn3)cc1)c(=O)o2,417.15683,[M-H]-,60.0,val,COc1ccc2c(C)c(CCC(=O)Nc3ccc(Cn4cncn4)cc3)c(=O)oc2c1 +491859,COc1cc2c(cc1)c(C)c(CCC(=O)Nc1ccc(Cn3cncn3)cc1)c(=O)o2,417.15683,[M-H]-,15.0,val,COc1ccc2c(C)c(CCC(=O)Nc3ccc(Cn4cncn4)cc3)c(=O)oc2c1 +491860,COc1cc2c(cc1)c(C)c(CCC(=O)Nc1ccc(Cn3cncn3)cc1)c(=O)o2,417.15683,[M-H]-,20.0,val,COc1ccc2c(C)c(CCC(=O)Nc3ccc(Cn4cncn4)cc3)c(=O)oc2c1 +491861,COc1cc2c(cc1)c(C)c(CCC(=O)Nc1ccc(Cn3cncn3)cc1)c(=O)o2,419.17138,[M+H]+,20.0,val,COc1ccc2c(C)c(CCC(=O)Nc3ccc(Cn4cncn4)cc3)c(=O)oc2c1 +491862,COc1cc2c(cc1)c(C)c(CCC(=O)Nc1ccc(Cn3cncn3)cc1)c(=O)o2,419.17138,[M+H]+,20.0,val,COc1ccc2c(C)c(CCC(=O)Nc3ccc(Cn4cncn4)cc3)c(=O)oc2c1 +491863,COc1cc2c(cc1)c(C)c(CCC(=O)Nc1ccc(Cn3cncn3)cc1)c(=O)o2,419.17138,[M+H]+,60.0,val,COc1ccc2c(C)c(CCC(=O)Nc3ccc(Cn4cncn4)cc3)c(=O)oc2c1 +491864,COc1cc2c(cc1)c(C)c(CCC(=O)Nc1ccc(Cn3cncn3)cc1)c(=O)o2,419.17138,[M+H]+,15.0,val,COc1ccc2c(C)c(CCC(=O)Nc3ccc(Cn4cncn4)cc3)c(=O)oc2c1 +491865,COc1cc2c(cc1)c(C)c(CCC(=O)Nc1ccc(Cn3cncn3)cc1)c(=O)o2,419.17138,[M+H]+,20.0,val,COc1ccc2c(C)c(CCC(=O)Nc3ccc(Cn4cncn4)cc3)c(=O)oc2c1 +491866,O=C(CCCn1cnc2ccccc2c1=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,417.15683,[M-H]-,20.0,val,O=C(CCCn1cnc2ccccc2c1=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O +491867,O=C(CCCn1cnc2ccccc2c1=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,417.15683,[M-H]-,20.0,val,O=C(CCCn1cnc2ccccc2c1=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O +491868,O=C(CCCn1cnc2ccccc2c1=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,417.15683,[M-H]-,60.0,val,O=C(CCCn1cnc2ccccc2c1=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O +491869,O=C(CCCn1cnc2ccccc2c1=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,417.15683,[M-H]-,30.0,val,O=C(CCCn1cnc2ccccc2c1=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O +491870,O=C(CCCn1cnc2ccccc2c1=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,417.15683,[M-H]-,20.0,val,O=C(CCCn1cnc2ccccc2c1=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O +491871,O=C(CCCn1cnc2ccccc2c1=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,419.17138,[M+H]+,20.0,val,O=C(CCCn1cnc2ccccc2c1=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O +491872,O=C(CCCn1cnc2ccccc2c1=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,419.17138,[M+H]+,20.0,val,O=C(CCCn1cnc2ccccc2c1=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O +491873,O=C(CCCn1cnc2ccccc2c1=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,419.17138,[M+H]+,60.0,val,O=C(CCCn1cnc2ccccc2c1=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O +491874,O=C(CCCn1cnc2ccccc2c1=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,419.17138,[M+H]+,30.0,val,O=C(CCCn1cnc2ccccc2c1=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O +491875,O=C(CCCn1cnc2ccccc2c1=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,419.17138,[M+H]+,20.0,val,O=C(CCCn1cnc2ccccc2c1=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O +491876,CCCc1nnc(-c2cc3ccccc3n2CC(=O)Nc2ccc3c(c2)OCCO3)o1,417.15683,[M-H]-,20.0,val,CCCc1nnc(-c2cc3ccccc3n2CC(=O)Nc2ccc3c(c2)OCCO3)o1 +491877,CCCc1nnc(-c2cc3ccccc3n2CC(=O)Nc2ccc3c(c2)OCCO3)o1,417.15683,[M-H]-,20.0,val,CCCc1nnc(-c2cc3ccccc3n2CC(=O)Nc2ccc3c(c2)OCCO3)o1 +491878,CCCc1nnc(-c2cc3ccccc3n2CC(=O)Nc2ccc3c(c2)OCCO3)o1,417.15683,[M-H]-,60.0,val,CCCc1nnc(-c2cc3ccccc3n2CC(=O)Nc2ccc3c(c2)OCCO3)o1 +491879,CCCc1nnc(-c2cc3ccccc3n2CC(=O)Nc2ccc3c(c2)OCCO3)o1,417.15683,[M-H]-,30.0,val,CCCc1nnc(-c2cc3ccccc3n2CC(=O)Nc2ccc3c(c2)OCCO3)o1 +491880,CCCc1nnc(-c2cc3ccccc3n2CC(=O)Nc2ccc3c(c2)OCCO3)o1,417.15683,[M-H]-,20.0,val,CCCc1nnc(-c2cc3ccccc3n2CC(=O)Nc2ccc3c(c2)OCCO3)o1 +491881,CCCc1nnc(-c2cc3ccccc3n2CC(=O)Nc2ccc3c(c2)OCCO3)o1,417.15683,[M-H]-,45.0,val,CCCc1nnc(-c2cc3ccccc3n2CC(=O)Nc2ccc3c(c2)OCCO3)o1 +491882,CCCc1nnc(-c2cc3ccccc3n2CC(=O)Nc2ccc3c(c2)OCCO3)o1,417.15683,[M-H]-,60.0,val,CCCc1nnc(-c2cc3ccccc3n2CC(=O)Nc2ccc3c(c2)OCCO3)o1 +491883,CCCc1nnc(-c2cc3ccccc3n2CC(=O)Nc2ccc3c(c2)OCCO3)o1,417.15683,[M-H]-,20.0,val,CCCc1nnc(-c2cc3ccccc3n2CC(=O)Nc2ccc3c(c2)OCCO3)o1 +491884,CCCc1nnc(-c2cc3ccccc3n2CC(=O)Nc2ccc3c(c2)OCCO3)o1,463.16231,[M+FA]-,20.0,val,CCCc1nnc(-c2cc3ccccc3n2CC(=O)Nc2ccc3c(c2)OCCO3)o1 +491885,CCCc1nnc(-c2cc3ccccc3n2CC(=O)Nc2ccc3c(c2)OCCO3)o1,463.16231,[M+FA]-,20.0,val,CCCc1nnc(-c2cc3ccccc3n2CC(=O)Nc2ccc3c(c2)OCCO3)o1 +491886,CCCc1nnc(-c2cc3ccccc3n2CC(=O)Nc2ccc3c(c2)OCCO3)o1,463.16231,[M+FA]-,60.0,val,CCCc1nnc(-c2cc3ccccc3n2CC(=O)Nc2ccc3c(c2)OCCO3)o1 +491887,CCCc1nnc(-c2cc3ccccc3n2CC(=O)Nc2ccc3c(c2)OCCO3)o1,463.16231,[M+FA]-,15.0,val,CCCc1nnc(-c2cc3ccccc3n2CC(=O)Nc2ccc3c(c2)OCCO3)o1 +491888,CCCc1nnc(-c2cc3ccccc3n2CC(=O)Nc2ccc3c(c2)OCCO3)o1,463.16231,[M+FA]-,20.0,val,CCCc1nnc(-c2cc3ccccc3n2CC(=O)Nc2ccc3c(c2)OCCO3)o1 +491889,CCOc1ccccc1C1C=C(C(=O)O)Nc2c(C(=O)Nc3cccc(C)c3)cnn21,417.15683,[M-H]-,20.0,val,CCOc1ccccc1C1C=C(C(=O)O)Nc2c(C(=O)Nc3cccc(C)c3)cnn21 +491890,CCOc1ccccc1C1C=C(C(=O)O)Nc2c(C(=O)Nc3cccc(C)c3)cnn21,417.15683,[M-H]-,20.0,val,CCOc1ccccc1C1C=C(C(=O)O)Nc2c(C(=O)Nc3cccc(C)c3)cnn21 +491891,CCOc1ccccc1C1C=C(C(=O)O)Nc2c(C(=O)Nc3cccc(C)c3)cnn21,417.15683,[M-H]-,60.0,val,CCOc1ccccc1C1C=C(C(=O)O)Nc2c(C(=O)Nc3cccc(C)c3)cnn21 +491892,CCOc1ccccc1C1C=C(C(=O)O)Nc2c(C(=O)Nc3cccc(C)c3)cnn21,417.15683,[M-H]-,30.0,val,CCOc1ccccc1C1C=C(C(=O)O)Nc2c(C(=O)Nc3cccc(C)c3)cnn21 +491893,CCOc1ccccc1C1C=C(C(=O)O)Nc2c(C(=O)Nc3cccc(C)c3)cnn21,417.15683,[M-H]-,20.0,val,CCOc1ccccc1C1C=C(C(=O)O)Nc2c(C(=O)Nc3cccc(C)c3)cnn21 +491894,CCOc1ccccc1C1C=C(C(=O)O)Nc2c(C(=O)Nc3cccc(C)c3)cnn21,417.15683,[M-H]-,30.0,val,CCOc1ccccc1C1C=C(C(=O)O)Nc2c(C(=O)Nc3cccc(C)c3)cnn21 +491895,CCOc1ccccc1C1C=C(C(=O)O)Nc2c(C(=O)Nc3cccc(C)c3)cnn21,417.15683,[M-H]-,20.0,val,CCOc1ccccc1C1C=C(C(=O)O)Nc2c(C(=O)Nc3cccc(C)c3)cnn21 +491896,CCOc1ccccc1C1C=C(C(=O)O)Nc2c(C(=O)Nc3cccc(C)c3)cnn21,417.15683,[M-H]-,60.0,val,CCOc1ccccc1C1C=C(C(=O)O)Nc2c(C(=O)Nc3cccc(C)c3)cnn21 +491897,COc1ccc(OC)c(NC(=O)Cn2c(=O)n(-c3ccc(C)cc3)c3ncccc32)c1,417.15683,[M-H]-,20.0,val,COc1ccc(OC)c(NC(=O)Cn2c(=O)n(-c3ccc(C)cc3)c3ncccc32)c1 +491898,COc1ccc(OC)c(NC(=O)Cn2c(=O)n(-c3ccc(C)cc3)c3ncccc32)c1,417.15683,[M-H]-,20.0,val,COc1ccc(OC)c(NC(=O)Cn2c(=O)n(-c3ccc(C)cc3)c3ncccc32)c1 +491899,COc1ccc(OC)c(NC(=O)Cn2c(=O)n(-c3ccc(C)cc3)c3ncccc32)c1,417.15683,[M-H]-,45.0,val,COc1ccc(OC)c(NC(=O)Cn2c(=O)n(-c3ccc(C)cc3)c3ncccc32)c1 +491900,COc1ccc(OC)c(NC(=O)Cn2c(=O)n(-c3ccc(C)cc3)c3ncccc32)c1,417.15683,[M-H]-,60.0,val,COc1ccc(OC)c(NC(=O)Cn2c(=O)n(-c3ccc(C)cc3)c3ncccc32)c1 +491901,COc1ccc(OC)c(NC(=O)Cn2c(=O)n(-c3ccc(C)cc3)c3ncccc32)c1,417.15683,[M-H]-,20.0,val,COc1ccc(OC)c(NC(=O)Cn2c(=O)n(-c3ccc(C)cc3)c3ncccc32)c1 +491902,COc1cc(C(=O)Nc2ccc(-c3cn4ccc(C)nc4n3)cc2)cc(OC)c1OC,417.15683,[M-H]-,20.0,val,COc1cc(C(=O)Nc2ccc(-c3cn4ccc(C)nc4n3)cc2)cc(OC)c1OC +491903,COc1cc(C(=O)Nc2ccc(-c3cn4ccc(C)nc4n3)cc2)cc(OC)c1OC,417.15683,[M-H]-,20.0,val,COc1cc(C(=O)Nc2ccc(-c3cn4ccc(C)nc4n3)cc2)cc(OC)c1OC +491904,COc1cc(C(=O)Nc2ccc(-c3cn4ccc(C)nc4n3)cc2)cc(OC)c1OC,417.15683,[M-H]-,45.0,val,COc1cc(C(=O)Nc2ccc(-c3cn4ccc(C)nc4n3)cc2)cc(OC)c1OC +491905,COc1cc(C(=O)Nc2ccc(-c3cn4ccc(C)nc4n3)cc2)cc(OC)c1OC,417.15683,[M-H]-,60.0,val,COc1cc(C(=O)Nc2ccc(-c3cn4ccc(C)nc4n3)cc2)cc(OC)c1OC +491906,COc1cc(C(=O)Nc2ccc(-c3cn4ccc(C)nc4n3)cc2)cc(OC)c1OC,417.15683,[M-H]-,20.0,val,COc1cc(C(=O)Nc2ccc(-c3cn4ccc(C)nc4n3)cc2)cc(OC)c1OC +491907,COc1cc(C(=O)Nc2ccc(-c3cn4ccc(C)nc4n3)cc2)cc(OC)c1OC,463.16231,[M+FA]-,20.0,val,COc1cc(C(=O)Nc2ccc(-c3cn4ccc(C)nc4n3)cc2)cc(OC)c1OC +491908,COc1cc(C(=O)Nc2ccc(-c3cn4ccc(C)nc4n3)cc2)cc(OC)c1OC,463.16231,[M+FA]-,20.0,val,COc1cc(C(=O)Nc2ccc(-c3cn4ccc(C)nc4n3)cc2)cc(OC)c1OC +491909,COc1cc(C(=O)Nc2ccc(-c3cn4ccc(C)nc4n3)cc2)cc(OC)c1OC,463.16231,[M+FA]-,60.0,val,COc1cc(C(=O)Nc2ccc(-c3cn4ccc(C)nc4n3)cc2)cc(OC)c1OC +491910,COc1cc(C(=O)Nc2ccc(-c3cn4ccc(C)nc4n3)cc2)cc(OC)c1OC,463.16231,[M+FA]-,15.0,val,COc1cc(C(=O)Nc2ccc(-c3cn4ccc(C)nc4n3)cc2)cc(OC)c1OC +491911,COc1cc(C(=O)Nc2ccc(-c3cn4ccc(C)nc4n3)cc2)cc(OC)c1OC,463.16231,[M+FA]-,20.0,val,COc1cc(C(=O)Nc2ccc(-c3cn4ccc(C)nc4n3)cc2)cc(OC)c1OC +491912,CCOc1ccc(-c2ccc(=O)n(CCNC(=O)Cc3noc4ccccc34)n2)cc1,463.16231,[M+FA]-,15.0,val,CCOc1ccc(-c2ccc(=O)n(CCNC(=O)Cc3noc4ccccc34)n2)cc1 +491913,CCOc1ccc(-c2ccc(=O)n(CCNC(=O)Cc3noc4ccccc34)n2)cc1,463.16231,[M+FA]-,60.0,val,CCOc1ccc(-c2ccc(=O)n(CCNC(=O)Cc3noc4ccccc34)n2)cc1 +491914,COc1ccc(OC)c(NC(=O)Cn2c(=O)n(-c3ccc(C)cc3)c3ncccc32)c1,419.17138,[M+H]+,20.0,val,COc1ccc(OC)c(NC(=O)Cn2c(=O)n(-c3ccc(C)cc3)c3ncccc32)c1 +491915,COc1ccc(OC)c(NC(=O)Cn2c(=O)n(-c3ccc(C)cc3)c3ncccc32)c1,419.17138,[M+H]+,20.0,val,COc1ccc(OC)c(NC(=O)Cn2c(=O)n(-c3ccc(C)cc3)c3ncccc32)c1 +491916,COc1ccc(OC)c(NC(=O)Cn2c(=O)n(-c3ccc(C)cc3)c3ncccc32)c1,419.17138,[M+H]+,45.0,val,COc1ccc(OC)c(NC(=O)Cn2c(=O)n(-c3ccc(C)cc3)c3ncccc32)c1 +491917,COc1ccc(OC)c(NC(=O)Cn2c(=O)n(-c3ccc(C)cc3)c3ncccc32)c1,419.17138,[M+H]+,60.0,val,COc1ccc(OC)c(NC(=O)Cn2c(=O)n(-c3ccc(C)cc3)c3ncccc32)c1 +491918,COc1ccc(OC)c(NC(=O)Cn2c(=O)n(-c3ccc(C)cc3)c3ncccc32)c1,419.17138,[M+H]+,20.0,val,COc1ccc(OC)c(NC(=O)Cn2c(=O)n(-c3ccc(C)cc3)c3ncccc32)c1 +491919,COc1ccc(OC)c(NC(=O)Cn2c(=O)n(-c3ccc(C)cc3)c3ncccc32)c1,419.17138,[M+H]+,45.0,val,COc1ccc(OC)c(NC(=O)Cn2c(=O)n(-c3ccc(C)cc3)c3ncccc32)c1 +491920,COc1ccc(OC)c(NC(=O)Cn2c(=O)n(-c3ccc(C)cc3)c3ncccc32)c1,419.17138,[M+H]+,60.0,val,COc1ccc(OC)c(NC(=O)Cn2c(=O)n(-c3ccc(C)cc3)c3ncccc32)c1 +491921,COc1ccc(OC)c(NC(=O)Cn2c(=O)n(-c3ccc(C)cc3)c3ncccc32)c1,419.17138,[M+H]+,20.0,val,COc1ccc(OC)c(NC(=O)Cn2c(=O)n(-c3ccc(C)cc3)c3ncccc32)c1 +491922,COc1ccc(-c2nnc(-c3cccnc3NCc3cccc(OC)c3OC)o2)cc1,419.17138,[M+H]+,20.0,val,COc1ccc(-c2nnc(-c3cccnc3NCc3cccc(OC)c3OC)o2)cc1 +491923,COc1ccc(-c2nnc(-c3cccnc3NCc3cccc(OC)c3OC)o2)cc1,419.17138,[M+H]+,20.0,val,COc1ccc(-c2nnc(-c3cccnc3NCc3cccc(OC)c3OC)o2)cc1 +491924,COc1ccc(-c2nnc(-c3cccnc3NCc3cccc(OC)c3OC)o2)cc1,419.17138,[M+H]+,60.0,val,COc1ccc(-c2nnc(-c3cccnc3NCc3cccc(OC)c3OC)o2)cc1 +491925,COc1ccc(-c2nnc(-c3cccnc3NCc3cccc(OC)c3OC)o2)cc1,419.17138,[M+H]+,30.0,val,COc1ccc(-c2nnc(-c3cccnc3NCc3cccc(OC)c3OC)o2)cc1 +491926,COc1ccc(-c2nnc(-c3cccnc3NCc3cccc(OC)c3OC)o2)cc1,419.17138,[M+H]+,20.0,val,COc1ccc(-c2nnc(-c3cccnc3NCc3cccc(OC)c3OC)o2)cc1 +491927,CCCc1nnc(-c2cc3ccccc3n2CC(=O)Nc2ccc3c(c2)OCCO3)o1,419.17138,[M+H]+,20.0,val,CCCc1nnc(-c2cc3ccccc3n2CC(=O)Nc2ccc3c(c2)OCCO3)o1 +491928,CCCc1nnc(-c2cc3ccccc3n2CC(=O)Nc2ccc3c(c2)OCCO3)o1,419.17138,[M+H]+,20.0,val,CCCc1nnc(-c2cc3ccccc3n2CC(=O)Nc2ccc3c(c2)OCCO3)o1 +491929,CCCc1nnc(-c2cc3ccccc3n2CC(=O)Nc2ccc3c(c2)OCCO3)o1,419.17138,[M+H]+,60.0,val,CCCc1nnc(-c2cc3ccccc3n2CC(=O)Nc2ccc3c(c2)OCCO3)o1 +491930,CCCc1nnc(-c2cc3ccccc3n2CC(=O)Nc2ccc3c(c2)OCCO3)o1,419.17138,[M+H]+,15.0,val,CCCc1nnc(-c2cc3ccccc3n2CC(=O)Nc2ccc3c(c2)OCCO3)o1 +491931,CCCc1nnc(-c2cc3ccccc3n2CC(=O)Nc2ccc3c(c2)OCCO3)o1,419.17138,[M+H]+,20.0,val,CCCc1nnc(-c2cc3ccccc3n2CC(=O)Nc2ccc3c(c2)OCCO3)o1 +491932,CCCc1nnc(-c2cc3ccccc3n2CC(=O)Nc2ccc3c(c2)OCCO3)o1,419.17138,[M+H]+,60.0,val,CCCc1nnc(-c2cc3ccccc3n2CC(=O)Nc2ccc3c(c2)OCCO3)o1 +491933,CCCc1nnc(-c2cc3ccccc3n2CC(=O)Nc2ccc3c(c2)OCCO3)o1,419.17138,[M+H]+,20.0,val,CCCc1nnc(-c2cc3ccccc3n2CC(=O)Nc2ccc3c(c2)OCCO3)o1 +491934,CCCc1nnc(-c2cc3ccccc3n2CC(=O)Nc2ccc3c(c2)OCCO3)o1,419.17138,[M+H]+,15.0,val,CCCc1nnc(-c2cc3ccccc3n2CC(=O)Nc2ccc3c(c2)OCCO3)o1 +491935,CC(C)Cn1c(=O)c2cc(C(=O)Nc3ccc4c(c3)OCCO4)nn2c2ccccc21,419.17138,[M+H]+,20.0,val,CC(C)Cn1c(=O)c2cc(C(=O)Nc3ccc4c(c3)OCCO4)nn2c2ccccc21 +491936,CC(C)Cn1c(=O)c2cc(C(=O)Nc3ccc4c(c3)OCCO4)nn2c2ccccc21,419.17138,[M+H]+,20.0,val,CC(C)Cn1c(=O)c2cc(C(=O)Nc3ccc4c(c3)OCCO4)nn2c2ccccc21 +491937,CC(C)Cn1c(=O)c2cc(C(=O)Nc3ccc4c(c3)OCCO4)nn2c2ccccc21,419.17138,[M+H]+,60.0,val,CC(C)Cn1c(=O)c2cc(C(=O)Nc3ccc4c(c3)OCCO4)nn2c2ccccc21 +491938,CC(C)Cn1c(=O)c2cc(C(=O)Nc3ccc4c(c3)OCCO4)nn2c2ccccc21,419.17138,[M+H]+,30.0,val,CC(C)Cn1c(=O)c2cc(C(=O)Nc3ccc4c(c3)OCCO4)nn2c2ccccc21 +491939,CC(C)Cn1c(=O)c2cc(C(=O)Nc3ccc4c(c3)OCCO4)nn2c2ccccc21,419.17138,[M+H]+,20.0,val,CC(C)Cn1c(=O)c2cc(C(=O)Nc3ccc4c(c3)OCCO4)nn2c2ccccc21 +491940,CCOc1ccc(-c2ccc(=O)n(CCNC(=O)Cc3noc4ccccc34)n2)cc1,419.17138,[M+H]+,20.0,val,CCOc1ccc(-c2ccc(=O)n(CCNC(=O)Cc3noc4ccccc34)n2)cc1 +491941,CCOc1ccc(-c2ccc(=O)n(CCNC(=O)Cc3noc4ccccc34)n2)cc1,419.17138,[M+H]+,20.0,val,CCOc1ccc(-c2ccc(=O)n(CCNC(=O)Cc3noc4ccccc34)n2)cc1 +491942,CCOc1ccc(-c2ccc(=O)n(CCNC(=O)Cc3noc4ccccc34)n2)cc1,419.17138,[M+H]+,60.0,val,CCOc1ccc(-c2ccc(=O)n(CCNC(=O)Cc3noc4ccccc34)n2)cc1 +491943,CCOc1ccc(-c2ccc(=O)n(CCNC(=O)Cc3noc4ccccc34)n2)cc1,419.17138,[M+H]+,30.0,val,CCOc1ccc(-c2ccc(=O)n(CCNC(=O)Cc3noc4ccccc34)n2)cc1 +491944,CCOc1ccc(-c2ccc(=O)n(CCNC(=O)Cc3noc4ccccc34)n2)cc1,419.17138,[M+H]+,20.0,val,CCOc1ccc(-c2ccc(=O)n(CCNC(=O)Cc3noc4ccccc34)n2)cc1 +491945,CCOc1ccc(-c2ccc(=O)n(CCNC(=O)Cc3noc4ccccc34)n2)cc1,419.17138,[M+H]+,30.0,val,CCOc1ccc(-c2ccc(=O)n(CCNC(=O)Cc3noc4ccccc34)n2)cc1 +491946,CCOc1ccc(-c2ccc(=O)n(CCNC(=O)Cc3noc4ccccc34)n2)cc1,419.17138,[M+H]+,60.0,val,CCOc1ccc(-c2ccc(=O)n(CCNC(=O)Cc3noc4ccccc34)n2)cc1 +491947,CCOc1ccc(-c2ccc(=O)n(CCNC(=O)Cc3noc4ccccc34)n2)cc1,419.17138,[M+H]+,20.0,val,CCOc1ccc(-c2ccc(=O)n(CCNC(=O)Cc3noc4ccccc34)n2)cc1 +491948,CCOc1ccccc1C1C=C(C(=O)O)Nc2c(C(=O)Nc3cccc(C)c3)cnn21,419.17138,[M+H]+,20.0,val,CCOc1ccccc1C1C=C(C(=O)O)Nc2c(C(=O)Nc3cccc(C)c3)cnn21 +491949,CCOc1ccccc1C1C=C(C(=O)O)Nc2c(C(=O)Nc3cccc(C)c3)cnn21,419.17138,[M+H]+,20.0,val,CCOc1ccccc1C1C=C(C(=O)O)Nc2c(C(=O)Nc3cccc(C)c3)cnn21 +491950,CCOc1ccccc1C1C=C(C(=O)O)Nc2c(C(=O)Nc3cccc(C)c3)cnn21,419.17138,[M+H]+,60.0,val,CCOc1ccccc1C1C=C(C(=O)O)Nc2c(C(=O)Nc3cccc(C)c3)cnn21 +491951,CCOc1ccccc1C1C=C(C(=O)O)Nc2c(C(=O)Nc3cccc(C)c3)cnn21,419.17138,[M+H]+,30.0,val,CCOc1ccccc1C1C=C(C(=O)O)Nc2c(C(=O)Nc3cccc(C)c3)cnn21 +491952,CCOc1ccccc1C1C=C(C(=O)O)Nc2c(C(=O)Nc3cccc(C)c3)cnn21,419.17138,[M+H]+,20.0,val,CCOc1ccccc1C1C=C(C(=O)O)Nc2c(C(=O)Nc3cccc(C)c3)cnn21 +491953,COc1cc(C(=O)Nc2ccc(-c3cn4ccc(C)nc4n3)cc2)cc(OC)c1OC,419.17138,[M+H]+,20.0,val,COc1cc(C(=O)Nc2ccc(-c3cn4ccc(C)nc4n3)cc2)cc(OC)c1OC +491954,COc1cc(C(=O)Nc2ccc(-c3cn4ccc(C)nc4n3)cc2)cc(OC)c1OC,419.17138,[M+H]+,20.0,val,COc1cc(C(=O)Nc2ccc(-c3cn4ccc(C)nc4n3)cc2)cc(OC)c1OC +491955,COc1cc(C(=O)Nc2ccc(-c3cn4ccc(C)nc4n3)cc2)cc(OC)c1OC,419.17138,[M+H]+,45.0,val,COc1cc(C(=O)Nc2ccc(-c3cn4ccc(C)nc4n3)cc2)cc(OC)c1OC +491956,COc1cc(C(=O)Nc2ccc(-c3cn4ccc(C)nc4n3)cc2)cc(OC)c1OC,419.17138,[M+H]+,60.0,val,COc1cc(C(=O)Nc2ccc(-c3cn4ccc(C)nc4n3)cc2)cc(OC)c1OC +491957,COc1cc(C(=O)Nc2ccc(-c3cn4ccc(C)nc4n3)cc2)cc(OC)c1OC,419.17138,[M+H]+,20.0,val,COc1cc(C(=O)Nc2ccc(-c3cn4ccc(C)nc4n3)cc2)cc(OC)c1OC +491958,COc1cc(C(=O)Nc2ccc(-c3cn4ccc(C)nc4n3)cc2)cc(OC)c1OC,419.17138,[M+H]+,60.0,val,COc1cc(C(=O)Nc2ccc(-c3cn4ccc(C)nc4n3)cc2)cc(OC)c1OC +491959,COc1cc(C(=O)Nc2ccc(-c3cn4ccc(C)nc4n3)cc2)cc(OC)c1OC,419.17138,[M+H]+,45.0,val,COc1cc(C(=O)Nc2ccc(-c3cn4ccc(C)nc4n3)cc2)cc(OC)c1OC +491960,COc1cc(C(=O)Nc2ccc(-c3cn4ccc(C)nc4n3)cc2)cc(OC)c1OC,419.17138,[M+H]+,20.0,val,COc1cc(C(=O)Nc2ccc(-c3cn4ccc(C)nc4n3)cc2)cc(OC)c1OC +491961,O=C(COc1ccc2c(c1)OCO2)Nc1ccc(-c2ccc(N3CCCC3)nn2)cc1,419.17138,[M+H]+,20.0,val,O=C(COc1ccc2c(c1)OCO2)Nc1ccc(-c2ccc(N3CCCC3)nn2)cc1 +491962,O=C(COc1ccc2c(c1)OCO2)Nc1ccc(-c2ccc(N3CCCC3)nn2)cc1,419.17138,[M+H]+,20.0,val,O=C(COc1ccc2c(c1)OCO2)Nc1ccc(-c2ccc(N3CCCC3)nn2)cc1 +491963,O=C(COc1ccc2c(c1)OCO2)Nc1ccc(-c2ccc(N3CCCC3)nn2)cc1,419.17138,[M+H]+,45.0,val,O=C(COc1ccc2c(c1)OCO2)Nc1ccc(-c2ccc(N3CCCC3)nn2)cc1 +491964,O=C(COc1ccc2c(c1)OCO2)Nc1ccc(-c2ccc(N3CCCC3)nn2)cc1,419.17138,[M+H]+,60.0,val,O=C(COc1ccc2c(c1)OCO2)Nc1ccc(-c2ccc(N3CCCC3)nn2)cc1 +491965,O=C(COc1ccc2c(c1)OCO2)Nc1ccc(-c2ccc(N3CCCC3)nn2)cc1,419.17138,[M+H]+,20.0,val,O=C(COc1ccc2c(c1)OCO2)Nc1ccc(-c2ccc(N3CCCC3)nn2)cc1 +491966,O=C(COc1ccc2c(c1)OCO2)Nc1ccc(-c2ccc(N3CCCC3)nn2)cc1,419.17138,[M+H]+,45.0,val,O=C(COc1ccc2c(c1)OCO2)Nc1ccc(-c2ccc(N3CCCC3)nn2)cc1 +491967,O=C(COc1ccc2c(c1)OCO2)Nc1ccc(-c2ccc(N3CCCC3)nn2)cc1,419.17138,[M+H]+,60.0,val,O=C(COc1ccc2c(c1)OCO2)Nc1ccc(-c2ccc(N3CCCC3)nn2)cc1 +491968,O=C(COc1ccc2c(c1)OCO2)Nc1ccc(-c2ccc(N3CCCC3)nn2)cc1,419.17138,[M+H]+,20.0,val,O=C(COc1ccc2c(c1)OCO2)Nc1ccc(-c2ccc(N3CCCC3)nn2)cc1 +491969,CCCSc1ncc(Cl)c(C(=O)NC(Cc2ccccc2)C(=O)Nc2ccccc2)n1,453.11575,[M-H]-,20.0,val,CCCSc1ncc(Cl)c(C(=O)NC(Cc2ccccc2)C(=O)Nc2ccccc2)n1 +491970,CCCSc1ncc(Cl)c(C(=O)NC(Cc2ccccc2)C(=O)Nc2ccccc2)n1,453.11575,[M-H]-,20.0,val,CCCSc1ncc(Cl)c(C(=O)NC(Cc2ccccc2)C(=O)Nc2ccccc2)n1 +491971,CCCSc1ncc(Cl)c(C(=O)NC(Cc2ccccc2)C(=O)Nc2ccccc2)n1,453.11575,[M-H]-,60.0,val,CCCSc1ncc(Cl)c(C(=O)NC(Cc2ccccc2)C(=O)Nc2ccccc2)n1 +491972,CCCSc1ncc(Cl)c(C(=O)NC(Cc2ccccc2)C(=O)Nc2ccccc2)n1,453.11575,[M-H]-,30.0,val,CCCSc1ncc(Cl)c(C(=O)NC(Cc2ccccc2)C(=O)Nc2ccccc2)n1 +491973,CCCSc1ncc(Cl)c(C(=O)NC(Cc2ccccc2)C(=O)Nc2ccccc2)n1,453.11575,[M-H]-,20.0,val,CCCSc1ncc(Cl)c(C(=O)NC(Cc2ccccc2)C(=O)Nc2ccccc2)n1 +491974,CCCSc1ncc(Cl)c(C(=O)NC(Cc2ccccc2)C(=O)Nc2ccccc2)n1,453.11575,[M-H]-,60.0,val,CCCSc1ncc(Cl)c(C(=O)NC(Cc2ccccc2)C(=O)Nc2ccccc2)n1 +491975,CCCSc1ncc(Cl)c(C(=O)NC(Cc2ccccc2)C(=O)Nc2ccccc2)n1,453.11575,[M-H]-,30.0,val,CCCSc1ncc(Cl)c(C(=O)NC(Cc2ccccc2)C(=O)Nc2ccccc2)n1 +491976,CCCSc1ncc(Cl)c(C(=O)NC(Cc2ccccc2)C(=O)Nc2ccccc2)n1,453.11575,[M-H]-,20.0,val,CCCSc1ncc(Cl)c(C(=O)NC(Cc2ccccc2)C(=O)Nc2ccccc2)n1 +491977,CCCSc1ncc(Cl)c(C(=O)NC(Cc2ccccc2)C(=O)Nc2ccccc2)n1,489.09243,[M+Cl]-,20.0,val,CCCSc1ncc(Cl)c(C(=O)NC(Cc2ccccc2)C(=O)Nc2ccccc2)n1 +491978,CCCSc1ncc(Cl)c(C(=O)NC(Cc2ccccc2)C(=O)Nc2ccccc2)n1,489.09243,[M+Cl]-,20.0,val,CCCSc1ncc(Cl)c(C(=O)NC(Cc2ccccc2)C(=O)Nc2ccccc2)n1 +491979,CCCSc1ncc(Cl)c(C(=O)NC(Cc2ccccc2)C(=O)Nc2ccccc2)n1,489.09243,[M+Cl]-,60.0,val,CCCSc1ncc(Cl)c(C(=O)NC(Cc2ccccc2)C(=O)Nc2ccccc2)n1 +491980,CCCSc1ncc(Cl)c(C(=O)NC(Cc2ccccc2)C(=O)Nc2ccccc2)n1,489.09243,[M+Cl]-,15.0,val,CCCSc1ncc(Cl)c(C(=O)NC(Cc2ccccc2)C(=O)Nc2ccccc2)n1 +491981,CCCSc1ncc(Cl)c(C(=O)NC(Cc2ccccc2)C(=O)Nc2ccccc2)n1,489.09243,[M+Cl]-,20.0,val,CCCSc1ncc(Cl)c(C(=O)NC(Cc2ccccc2)C(=O)Nc2ccccc2)n1 +491982,CSc1ncc(Cl)c(C(=O)NC(Cc2ccccc2)C(=O)NCc2ccc(C)cc2)n1,453.11575,[M-H]-,30.0,val,CSc1ncc(Cl)c(C(=O)NC(Cc2ccccc2)C(=O)NCc2ccc(C)cc2)n1 +491983,CSc1ncc(Cl)c(C(=O)NC(Cc2ccccc2)C(=O)NCc2ccc(C)cc2)n1,453.11575,[M-H]-,30.0,val,CSc1ncc(Cl)c(C(=O)NC(Cc2ccccc2)C(=O)NCc2ccc(C)cc2)n1 +491984,CSc1ncc(Cl)c(C(=O)NC(Cc2ccccc2)C(=O)NCc2ccc(C)cc2)n1,453.11575,[M-H]-,20.0,val,CSc1ncc(Cl)c(C(=O)NC(Cc2ccccc2)C(=O)NCc2ccc(C)cc2)n1 +491985,CSc1ncc(Cl)c(C(=O)NC(Cc2ccccc2)C(=O)NCc2ccc(C)cc2)n1,453.11575,[M-H]-,60.0,val,CSc1ncc(Cl)c(C(=O)NC(Cc2ccccc2)C(=O)NCc2ccc(C)cc2)n1 +491986,CSc1ncc(Cl)c(C(=O)NC(Cc2ccccc2)C(=O)NCc2ccc(C)cc2)n1,453.11575,[M-H]-,30.0,val,CSc1ncc(Cl)c(C(=O)NC(Cc2ccccc2)C(=O)NCc2ccc(C)cc2)n1 +491987,CCCSc1ncc(Cl)c(C(=O)NC(Cc2ccccc2)C(=O)Nc2ccccc2)n1,455.1303,[M+H]+,20.0,val,CCCSc1ncc(Cl)c(C(=O)NC(Cc2ccccc2)C(=O)Nc2ccccc2)n1 +491988,CCCSc1ncc(Cl)c(C(=O)NC(Cc2ccccc2)C(=O)Nc2ccccc2)n1,455.1303,[M+H]+,20.0,val,CCCSc1ncc(Cl)c(C(=O)NC(Cc2ccccc2)C(=O)Nc2ccccc2)n1 +491989,CCCSc1ncc(Cl)c(C(=O)NC(Cc2ccccc2)C(=O)Nc2ccccc2)n1,455.1303,[M+H]+,60.0,val,CCCSc1ncc(Cl)c(C(=O)NC(Cc2ccccc2)C(=O)Nc2ccccc2)n1 +491990,CCCSc1ncc(Cl)c(C(=O)NC(Cc2ccccc2)C(=O)Nc2ccccc2)n1,455.1303,[M+H]+,15.0,val,CCCSc1ncc(Cl)c(C(=O)NC(Cc2ccccc2)C(=O)Nc2ccccc2)n1 +491991,CCCSc1ncc(Cl)c(C(=O)NC(Cc2ccccc2)C(=O)Nc2ccccc2)n1,455.1303,[M+H]+,20.0,val,CCCSc1ncc(Cl)c(C(=O)NC(Cc2ccccc2)C(=O)Nc2ccccc2)n1 +491992,CSc1ncc(Cl)c(C(=O)NC(Cc2ccccc2)C(=O)NCc2ccc(C)cc2)n1,455.1303,[M+H]+,20.0,val,CSc1ncc(Cl)c(C(=O)NC(Cc2ccccc2)C(=O)NCc2ccc(C)cc2)n1 +491993,CSc1ncc(Cl)c(C(=O)NC(Cc2ccccc2)C(=O)NCc2ccc(C)cc2)n1,455.1303,[M+H]+,20.0,val,CSc1ncc(Cl)c(C(=O)NC(Cc2ccccc2)C(=O)NCc2ccc(C)cc2)n1 +491994,CSc1ncc(Cl)c(C(=O)NC(Cc2ccccc2)C(=O)NCc2ccc(C)cc2)n1,455.1303,[M+H]+,60.0,val,CSc1ncc(Cl)c(C(=O)NC(Cc2ccccc2)C(=O)NCc2ccc(C)cc2)n1 +491995,CSc1ncc(Cl)c(C(=O)NC(Cc2ccccc2)C(=O)NCc2ccc(C)cc2)n1,455.1303,[M+H]+,15.0,val,CSc1ncc(Cl)c(C(=O)NC(Cc2ccccc2)C(=O)NCc2ccc(C)cc2)n1 +491996,CSc1ncc(Cl)c(C(=O)NC(Cc2ccccc2)C(=O)NCc2ccc(C)cc2)n1,455.1303,[M+H]+,20.0,val,CSc1ncc(Cl)c(C(=O)NC(Cc2ccccc2)C(=O)NCc2ccc(C)cc2)n1 +491997,O=C1COCC(CC2CN(C(=O)Cn3ccc4ccccc43)c3ccccc32)N1,388.16667,[M-H]-,20.0,val,O=C1COCC(CC2CN(C(=O)Cn3ccc4ccccc43)c3ccccc32)N1 +491998,O=C1COCC(CC2CN(C(=O)Cn3ccc4ccccc43)c3ccccc32)N1,388.16667,[M-H]-,20.0,val,O=C1COCC(CC2CN(C(=O)Cn3ccc4ccccc43)c3ccccc32)N1 +491999,O=C1COCC(CC2CN(C(=O)Cn3ccc4ccccc43)c3ccccc32)N1,388.16667,[M-H]-,60.0,val,O=C1COCC(CC2CN(C(=O)Cn3ccc4ccccc43)c3ccccc32)N1 +492000,O=C1COCC(CC2CN(C(=O)Cn3ccc4ccccc43)c3ccccc32)N1,388.16667,[M-H]-,20.0,val,O=C1COCC(CC2CN(C(=O)Cn3ccc4ccccc43)c3ccccc32)N1 +492001,O=C1COCC(CC2CN(C(=O)Cn3ccc4ccccc43)c3ccccc32)N1,388.16667,[M-H]-,45.0,val,O=C1COCC(CC2CN(C(=O)Cn3ccc4ccccc43)c3ccccc32)N1 +492002,O=C1COCC(CC2CN(C(=O)Cn3ccc4ccccc43)c3ccccc32)N1,424.14334,[M+Cl]-,20.0,val,O=C1COCC(CC2CN(C(=O)Cn3ccc4ccccc43)c3ccccc32)N1 +492003,O=C1COCC(CC2CN(C(=O)Cn3ccc4ccccc43)c3ccccc32)N1,424.14334,[M+Cl]-,60.0,val,O=C1COCC(CC2CN(C(=O)Cn3ccc4ccccc43)c3ccccc32)N1 +492004,O=C1COCC(CC2CN(C(=O)Cn3ccc4ccccc43)c3ccccc32)N1,434.17214,[M+FA]-,20.0,val,O=C1COCC(CC2CN(C(=O)Cn3ccc4ccccc43)c3ccccc32)N1 +492005,O=C1COCC(CC2CN(C(=O)Cn3ccc4ccccc43)c3ccccc32)N1,434.17214,[M+FA]-,20.0,val,O=C1COCC(CC2CN(C(=O)Cn3ccc4ccccc43)c3ccccc32)N1 +492006,O=C1COCC(CC2CN(C(=O)Cn3ccc4ccccc43)c3ccccc32)N1,434.17214,[M+FA]-,60.0,val,O=C1COCC(CC2CN(C(=O)Cn3ccc4ccccc43)c3ccccc32)N1 +492007,O=C1COCC(CC2CN(C(=O)Cn3ccc4ccccc43)c3ccccc32)N1,434.17214,[M+FA]-,15.0,val,O=C1COCC(CC2CN(C(=O)Cn3ccc4ccccc43)c3ccccc32)N1 +492008,O=C1COCC(CC2CN(C(=O)Cn3ccc4ccccc43)c3ccccc32)N1,434.17214,[M+FA]-,20.0,val,O=C1COCC(CC2CN(C(=O)Cn3ccc4ccccc43)c3ccccc32)N1 +492009,O=C1COCC(CC2CN(C(=O)Cn3ccc4ccccc43)c3ccccc32)N1,434.17214,[M+FA]-,60.0,val,O=C1COCC(CC2CN(C(=O)Cn3ccc4ccccc43)c3ccccc32)N1 +492010,O=C1COCC(CC2CN(C(=O)Cn3ccc4ccccc43)c3ccccc32)N1,434.17214,[M+FA]-,15.0,val,O=C1COCC(CC2CN(C(=O)Cn3ccc4ccccc43)c3ccccc32)N1 +492011,O=C1COCC(CC2CN(C(=O)Cn3ccc4ccccc43)c3ccccc32)N1,434.17214,[M+FA]-,20.0,val,O=C1COCC(CC2CN(C(=O)Cn3ccc4ccccc43)c3ccccc32)N1 +492012,CC(=O)Nc1ccc(NC(=O)c2c(CN3c4ccccc4CC3C)occ2)cc1,389.17339,[M]+,15.0,val,CC(=O)Nc1ccc(NC(=O)c2ccoc2CN2c3ccccc3CC2C)cc1 +492013,CC(=O)Nc1ccc(NC(=O)c2c(CN3c4ccccc4CC3C)occ2)cc1,389.17339,[M]+,15.0,val,CC(=O)Nc1ccc(NC(=O)c2ccoc2CN2c3ccccc3CC2C)cc1 +492014,CC(=O)Nc1ccc(NC(=O)c2c(CN3c4ccccc4CC3C)occ2)cc1,389.17339,[M]+,20.0,val,CC(=O)Nc1ccc(NC(=O)c2ccoc2CN2c3ccccc3CC2C)cc1 +492015,CC(=O)Nc1ccc(NC(=O)c2c(CN3c4ccccc4CC3C)occ2)cc1,389.17339,[M]+,60.0,val,CC(=O)Nc1ccc(NC(=O)c2ccoc2CN2c3ccccc3CC2C)cc1 +492016,CC(=O)Nc1ccc(NC(=O)c2c(CN3c4ccccc4CC3C)occ2)cc1,389.17339,[M]+,15.0,val,CC(=O)Nc1ccc(NC(=O)c2ccoc2CN2c3ccccc3CC2C)cc1 +492017,CC(=O)Nc1ccc(NC(=O)c2c(CN3c4ccccc4CC3C)occ2)cc1,390.18122,[M+H]+,20.0,val,CC(=O)Nc1ccc(NC(=O)c2ccoc2CN2c3ccccc3CC2C)cc1 +492018,CC(=O)Nc1ccc(NC(=O)c2c(CN3c4ccccc4CC3C)occ2)cc1,390.18122,[M+H]+,20.0,val,CC(=O)Nc1ccc(NC(=O)c2ccoc2CN2c3ccccc3CC2C)cc1 +492019,CC(=O)Nc1ccc(NC(=O)c2c(CN3c4ccccc4CC3C)occ2)cc1,390.18122,[M+H]+,60.0,val,CC(=O)Nc1ccc(NC(=O)c2ccoc2CN2c3ccccc3CC2C)cc1 +492020,CC(=O)Nc1ccc(NC(=O)c2c(CN3c4ccccc4CC3C)occ2)cc1,390.18122,[M+H]+,30.0,val,CC(=O)Nc1ccc(NC(=O)c2ccoc2CN2c3ccccc3CC2C)cc1 +492021,CC(=O)Nc1ccc(NC(=O)c2c(CN3c4ccccc4CC3C)occ2)cc1,390.18122,[M+H]+,20.0,val,CC(=O)Nc1ccc(NC(=O)c2ccoc2CN2c3ccccc3CC2C)cc1 +492022,CC(=O)Nc1ccc(NC(=O)c2c(CN3c4ccccc4CC3C)occ2)cc1,390.18122,[M+H]+,60.0,val,CC(=O)Nc1ccc(NC(=O)c2ccoc2CN2c3ccccc3CC2C)cc1 +492023,CC(=O)Nc1ccc(NC(=O)c2c(CN3c4ccccc4CC3C)occ2)cc1,390.18122,[M+H]+,30.0,val,CC(=O)Nc1ccc(NC(=O)c2ccoc2CN2c3ccccc3CC2C)cc1 +492024,CC(=O)Nc1ccc(NC(=O)c2c(CN3c4ccccc4CC3C)occ2)cc1,390.18122,[M+H]+,20.0,val,CC(=O)Nc1ccc(NC(=O)c2ccoc2CN2c3ccccc3CC2C)cc1 +492025,O=C1COCC(CC2CN(C(=O)Cn3ccc4ccccc43)c3ccccc32)N1,390.18122,[M+H]+,20.0,val,O=C1COCC(CC2CN(C(=O)Cn3ccc4ccccc43)c3ccccc32)N1 +492026,O=C1COCC(CC2CN(C(=O)Cn3ccc4ccccc43)c3ccccc32)N1,390.18122,[M+H]+,20.0,val,O=C1COCC(CC2CN(C(=O)Cn3ccc4ccccc43)c3ccccc32)N1 +492027,O=C1COCC(CC2CN(C(=O)Cn3ccc4ccccc43)c3ccccc32)N1,390.18122,[M+H]+,60.0,val,O=C1COCC(CC2CN(C(=O)Cn3ccc4ccccc43)c3ccccc32)N1 +492028,O=C1COCC(CC2CN(C(=O)Cn3ccc4ccccc43)c3ccccc32)N1,390.18122,[M+H]+,30.0,val,O=C1COCC(CC2CN(C(=O)Cn3ccc4ccccc43)c3ccccc32)N1 +492029,O=C1COCC(CC2CN(C(=O)Cn3ccc4ccccc43)c3ccccc32)N1,390.18122,[M+H]+,20.0,val,O=C1COCC(CC2CN(C(=O)Cn3ccc4ccccc43)c3ccccc32)N1 +492030,Cc1c(NC(=O)c2ccc(O)cc2)cc(NC(=O)c2cc(N(C)C)ccc2)cc1,388.16667,[M-H]-,20.0,val,Cc1ccc(NC(=O)c2cccc(N(C)C)c2)cc1NC(=O)c1ccc(O)cc1 +492031,Cc1c(NC(=O)c2ccc(O)cc2)cc(NC(=O)c2cc(N(C)C)ccc2)cc1,388.16667,[M-H]-,20.0,val,Cc1ccc(NC(=O)c2cccc(N(C)C)c2)cc1NC(=O)c1ccc(O)cc1 +492032,Cc1c(NC(=O)c2ccc(O)cc2)cc(NC(=O)c2cc(N(C)C)ccc2)cc1,388.16667,[M-H]-,60.0,val,Cc1ccc(NC(=O)c2cccc(N(C)C)c2)cc1NC(=O)c1ccc(O)cc1 +492033,Cc1c(NC(=O)c2ccc(O)cc2)cc(NC(=O)c2cc(N(C)C)ccc2)cc1,388.16667,[M-H]-,20.0,val,Cc1ccc(NC(=O)c2cccc(N(C)C)c2)cc1NC(=O)c1ccc(O)cc1 +492034,Cc1c(NC(=O)c2ccc(O)cc2)cc(NC(=O)c2cc(N(C)C)ccc2)cc1,388.16667,[M-H]-,45.0,val,Cc1ccc(NC(=O)c2cccc(N(C)C)c2)cc1NC(=O)c1ccc(O)cc1 +492035,Cc1c(NC(=O)c2ccc(O)cc2)cc(NC(=O)c2cc(N(C)C)ccc2)cc1,390.18122,[M+H]+,20.0,val,Cc1ccc(NC(=O)c2cccc(N(C)C)c2)cc1NC(=O)c1ccc(O)cc1 +492036,Cc1c(NC(=O)c2ccc(O)cc2)cc(NC(=O)c2cc(N(C)C)ccc2)cc1,390.18122,[M+H]+,20.0,val,Cc1ccc(NC(=O)c2cccc(N(C)C)c2)cc1NC(=O)c1ccc(O)cc1 +492037,Cc1c(NC(=O)c2ccc(O)cc2)cc(NC(=O)c2cc(N(C)C)ccc2)cc1,390.18122,[M+H]+,60.0,val,Cc1ccc(NC(=O)c2cccc(N(C)C)c2)cc1NC(=O)c1ccc(O)cc1 +492038,Cc1c(NC(=O)c2ccc(O)cc2)cc(NC(=O)c2cc(N(C)C)ccc2)cc1,390.18122,[M+H]+,30.0,val,Cc1ccc(NC(=O)c2cccc(N(C)C)c2)cc1NC(=O)c1ccc(O)cc1 +492039,Cc1c(NC(=O)c2ccc(O)cc2)cc(NC(=O)c2cc(N(C)C)ccc2)cc1,390.18122,[M+H]+,20.0,val,Cc1ccc(NC(=O)c2cccc(N(C)C)c2)cc1NC(=O)c1ccc(O)cc1 +492040,Cc1c(NC(=O)c2ccc(O)cc2)cc(NC(=O)c2cc(N(C)C)ccc2)cc1,390.18122,[M+H]+,60.0,val,Cc1ccc(NC(=O)c2cccc(N(C)C)c2)cc1NC(=O)c1ccc(O)cc1 +492041,Cc1c(NC(=O)c2ccc(O)cc2)cc(NC(=O)c2cc(N(C)C)ccc2)cc1,390.18122,[M+H]+,30.0,val,Cc1ccc(NC(=O)c2cccc(N(C)C)c2)cc1NC(=O)c1ccc(O)cc1 +492042,Cc1c(NC(=O)c2ccc(O)cc2)cc(NC(=O)c2cc(N(C)C)ccc2)cc1,390.18122,[M+H]+,20.0,val,Cc1ccc(NC(=O)c2cccc(N(C)C)c2)cc1NC(=O)c1ccc(O)cc1 +492043,CC1=CCC(C(=O)O)C(C(=O)Nc2ccc(-c3cn4cccc(C)c4n3)cc2)C1,388.16667,[M-H]-,20.0,val,CC1=CCC(C(=O)O)C(C(=O)Nc2ccc(-c3cn4cccc(C)c4n3)cc2)C1 +492044,CC1=CCC(C(=O)O)C(C(=O)Nc2ccc(-c3cn4cccc(C)c4n3)cc2)C1,388.16667,[M-H]-,20.0,val,CC1=CCC(C(=O)O)C(C(=O)Nc2ccc(-c3cn4cccc(C)c4n3)cc2)C1 +492045,CC1=CCC(C(=O)O)C(C(=O)Nc2ccc(-c3cn4cccc(C)c4n3)cc2)C1,388.16667,[M-H]-,60.0,val,CC1=CCC(C(=O)O)C(C(=O)Nc2ccc(-c3cn4cccc(C)c4n3)cc2)C1 +492046,CC1=CCC(C(=O)O)C(C(=O)Nc2ccc(-c3cn4cccc(C)c4n3)cc2)C1,388.16667,[M-H]-,30.0,val,CC1=CCC(C(=O)O)C(C(=O)Nc2ccc(-c3cn4cccc(C)c4n3)cc2)C1 +492047,CC1=CCC(C(=O)O)C(C(=O)Nc2ccc(-c3cn4cccc(C)c4n3)cc2)C1,388.16667,[M-H]-,20.0,val,CC1=CCC(C(=O)O)C(C(=O)Nc2ccc(-c3cn4cccc(C)c4n3)cc2)C1 +492048,CC1=CCC(C(=O)O)C(C(=O)Nc2ccc(-c3cn4cccc(C)c4n3)cc2)C1,390.18122,[M+H]+,20.0,val,CC1=CCC(C(=O)O)C(C(=O)Nc2ccc(-c3cn4cccc(C)c4n3)cc2)C1 +492049,CC1=CCC(C(=O)O)C(C(=O)Nc2ccc(-c3cn4cccc(C)c4n3)cc2)C1,390.18122,[M+H]+,20.0,val,CC1=CCC(C(=O)O)C(C(=O)Nc2ccc(-c3cn4cccc(C)c4n3)cc2)C1 +492050,CC1=CCC(C(=O)O)C(C(=O)Nc2ccc(-c3cn4cccc(C)c4n3)cc2)C1,390.18122,[M+H]+,60.0,val,CC1=CCC(C(=O)O)C(C(=O)Nc2ccc(-c3cn4cccc(C)c4n3)cc2)C1 +492051,CC1=CCC(C(=O)O)C(C(=O)Nc2ccc(-c3cn4cccc(C)c4n3)cc2)C1,390.18122,[M+H]+,20.0,val,CC1=CCC(C(=O)O)C(C(=O)Nc2ccc(-c3cn4cccc(C)c4n3)cc2)C1 +492052,CC1=CCC(C(=O)O)C(C(=O)Nc2ccc(-c3cn4cccc(C)c4n3)cc2)C1,390.18122,[M+H]+,45.0,val,CC1=CCC(C(=O)O)C(C(=O)Nc2ccc(-c3cn4cccc(C)c4n3)cc2)C1 +492053,CC1=CCC(C(=O)O)C(C(=O)Nc2ccc(-c3cn4cccc(C)c4n3)cc2)C1,390.18122,[M+H]+,60.0,val,CC1=CCC(C(=O)O)C(C(=O)Nc2ccc(-c3cn4cccc(C)c4n3)cc2)C1 +492054,CC1=CCC(C(=O)O)C(C(=O)Nc2ccc(-c3cn4cccc(C)c4n3)cc2)C1,390.18122,[M+H]+,20.0,val,CC1=CCC(C(=O)O)C(C(=O)Nc2ccc(-c3cn4cccc(C)c4n3)cc2)C1 +492055,COc1noc(CCC(=O)NCC(c2ccccc2)c2c[nH]c3ccccc23)c1,388.16667,[M-H]-,20.0,val,COc1cc(CCC(=O)NCC(c2ccccc2)c2c[nH]c3ccccc23)on1 +492056,COc1noc(CCC(=O)NCC(c2ccccc2)c2c[nH]c3ccccc23)c1,388.16667,[M-H]-,20.0,val,COc1cc(CCC(=O)NCC(c2ccccc2)c2c[nH]c3ccccc23)on1 +492057,COc1noc(CCC(=O)NCC(c2ccccc2)c2c[nH]c3ccccc23)c1,388.16667,[M-H]-,60.0,val,COc1cc(CCC(=O)NCC(c2ccccc2)c2c[nH]c3ccccc23)on1 +492058,COc1noc(CCC(=O)NCC(c2ccccc2)c2c[nH]c3ccccc23)c1,388.16667,[M-H]-,30.0,val,COc1cc(CCC(=O)NCC(c2ccccc2)c2c[nH]c3ccccc23)on1 +492059,COc1noc(CCC(=O)NCC(c2ccccc2)c2c[nH]c3ccccc23)c1,388.16667,[M-H]-,20.0,val,COc1cc(CCC(=O)NCC(c2ccccc2)c2c[nH]c3ccccc23)on1 +492060,COc1noc(CCC(=O)NCC(c2ccccc2)c2c[nH]c3ccccc23)c1,390.18122,[M+H]+,20.0,val,COc1cc(CCC(=O)NCC(c2ccccc2)c2c[nH]c3ccccc23)on1 +492061,COc1noc(CCC(=O)NCC(c2ccccc2)c2c[nH]c3ccccc23)c1,390.18122,[M+H]+,20.0,val,COc1cc(CCC(=O)NCC(c2ccccc2)c2c[nH]c3ccccc23)on1 +492062,COc1noc(CCC(=O)NCC(c2ccccc2)c2c[nH]c3ccccc23)c1,390.18122,[M+H]+,60.0,val,COc1cc(CCC(=O)NCC(c2ccccc2)c2c[nH]c3ccccc23)on1 +492063,COc1noc(CCC(=O)NCC(c2ccccc2)c2c[nH]c3ccccc23)c1,390.18122,[M+H]+,30.0,val,COc1cc(CCC(=O)NCC(c2ccccc2)c2c[nH]c3ccccc23)on1 +492064,COc1noc(CCC(=O)NCC(c2ccccc2)c2c[nH]c3ccccc23)c1,390.18122,[M+H]+,20.0,val,COc1cc(CCC(=O)NCC(c2ccccc2)c2c[nH]c3ccccc23)on1 +492065,CC(=O)c1ccc(NC(=O)COc2cccc3ccc(N4CCCC4)nc23)cc1,390.18122,[M+H]+,20.0,val,CC(=O)c1ccc(NC(=O)COc2cccc3ccc(N4CCCC4)nc23)cc1 +492066,CC(=O)c1ccc(NC(=O)COc2cccc3ccc(N4CCCC4)nc23)cc1,390.18122,[M+H]+,20.0,val,CC(=O)c1ccc(NC(=O)COc2cccc3ccc(N4CCCC4)nc23)cc1 +492067,CC(=O)c1ccc(NC(=O)COc2cccc3ccc(N4CCCC4)nc23)cc1,390.18122,[M+H]+,45.0,val,CC(=O)c1ccc(NC(=O)COc2cccc3ccc(N4CCCC4)nc23)cc1 +492068,CC(=O)c1ccc(NC(=O)COc2cccc3ccc(N4CCCC4)nc23)cc1,390.18122,[M+H]+,60.0,val,CC(=O)c1ccc(NC(=O)COc2cccc3ccc(N4CCCC4)nc23)cc1 +492069,CC(=O)c1ccc(NC(=O)COc2cccc3ccc(N4CCCC4)nc23)cc1,390.18122,[M+H]+,20.0,val,CC(=O)c1ccc(NC(=O)COc2cccc3ccc(N4CCCC4)nc23)cc1 +492070,CC(=O)c1ccc(NC(=O)COc2cccc3ccc(N4CCCC4)nc23)cc1,390.18122,[M+H]+,60.0,val,CC(=O)c1ccc(NC(=O)COc2cccc3ccc(N4CCCC4)nc23)cc1 +492071,CC(=O)c1ccc(NC(=O)COc2cccc3ccc(N4CCCC4)nc23)cc1,390.18122,[M+H]+,45.0,val,CC(=O)c1ccc(NC(=O)COc2cccc3ccc(N4CCCC4)nc23)cc1 +492072,CC(=O)c1ccc(NC(=O)COc2cccc3ccc(N4CCCC4)nc23)cc1,390.18122,[M+H]+,20.0,val,CC(=O)c1ccc(NC(=O)COc2cccc3ccc(N4CCCC4)nc23)cc1 +492073,CCCn1cc(-c2nc(-c3ccccc3OCC)no2)c(=O)c2cc(C)ccc21,390.18122,[M+H]+,30.0,val,CCCn1cc(-c2nc(-c3ccccc3OCC)no2)c(=O)c2cc(C)ccc21 +492074,CCCn1cc(-c2nc(-c3ccccc3OCC)no2)c(=O)c2cc(C)ccc21,390.18122,[M+H]+,30.0,val,CCCn1cc(-c2nc(-c3ccccc3OCC)no2)c(=O)c2cc(C)ccc21 +492075,CCCn1cc(-c2nc(-c3ccccc3OCC)no2)c(=O)c2cc(C)ccc21,390.18122,[M+H]+,20.0,val,CCCn1cc(-c2nc(-c3ccccc3OCC)no2)c(=O)c2cc(C)ccc21 +492076,CCCn1cc(-c2nc(-c3ccccc3OCC)no2)c(=O)c2cc(C)ccc21,390.18122,[M+H]+,60.0,val,CCCn1cc(-c2nc(-c3ccccc3OCC)no2)c(=O)c2cc(C)ccc21 +492077,CCCn1cc(-c2nc(-c3ccccc3OCC)no2)c(=O)c2cc(C)ccc21,390.18122,[M+H]+,30.0,val,CCCn1cc(-c2nc(-c3ccccc3OCC)no2)c(=O)c2cc(C)ccc21 +492078,CCCn1cc(-c2nc(-c3ccccc3OCC)no2)c(=O)c2cc(C)ccc21,412.16316,[M+Na]+,20.0,val,CCCn1cc(-c2nc(-c3ccccc3OCC)no2)c(=O)c2cc(C)ccc21 +492079,CCCn1cc(-c2nc(-c3ccccc3OCC)no2)c(=O)c2cc(C)ccc21,412.16316,[M+Na]+,20.0,val,CCCn1cc(-c2nc(-c3ccccc3OCC)no2)c(=O)c2cc(C)ccc21 +492080,CCCn1cc(-c2nc(-c3ccccc3OCC)no2)c(=O)c2cc(C)ccc21,412.16316,[M+Na]+,45.0,val,CCCn1cc(-c2nc(-c3ccccc3OCC)no2)c(=O)c2cc(C)ccc21 +492081,CCCn1cc(-c2nc(-c3ccccc3OCC)no2)c(=O)c2cc(C)ccc21,412.16316,[M+Na]+,60.0,val,CCCn1cc(-c2nc(-c3ccccc3OCC)no2)c(=O)c2cc(C)ccc21 +492082,O=C(CCNc1ncccn1)NCC(c1ccccc1)c1c[nH]c2ccccc12,384.18298,[M-H]-,20.0,val,O=C(CCNc1ncccn1)NCC(c1ccccc1)c1c[nH]c2ccccc12 +492083,O=C(CCNc1ncccn1)NCC(c1ccccc1)c1c[nH]c2ccccc12,384.18298,[M-H]-,20.0,val,O=C(CCNc1ncccn1)NCC(c1ccccc1)c1c[nH]c2ccccc12 +492084,O=C(CCNc1ncccn1)NCC(c1ccccc1)c1c[nH]c2ccccc12,384.18298,[M-H]-,60.0,val,O=C(CCNc1ncccn1)NCC(c1ccccc1)c1c[nH]c2ccccc12 +492085,O=C(CCNc1ncccn1)NCC(c1ccccc1)c1c[nH]c2ccccc12,384.18298,[M-H]-,30.0,val,O=C(CCNc1ncccn1)NCC(c1ccccc1)c1c[nH]c2ccccc12 +492086,O=C(CCNc1ncccn1)NCC(c1ccccc1)c1c[nH]c2ccccc12,384.18298,[M-H]-,20.0,val,O=C(CCNc1ncccn1)NCC(c1ccccc1)c1c[nH]c2ccccc12 +492087,Cc1cc(C)nc(NC(Cc2ccccc2)C(=O)Nc2c3cc[nH]c3ccc2)n1,386.19754,[M+H]+,20.0,val,Cc1cc(C)nc(NC(Cc2ccccc2)C(=O)Nc2cccc3[nH]ccc23)n1 +492088,Cc1cc(C)nc(NC(Cc2ccccc2)C(=O)Nc2c3cc[nH]c3ccc2)n1,386.19754,[M+H]+,20.0,val,Cc1cc(C)nc(NC(Cc2ccccc2)C(=O)Nc2cccc3[nH]ccc23)n1 +492089,Cc1cc(C)nc(NC(Cc2ccccc2)C(=O)Nc2c3cc[nH]c3ccc2)n1,386.19754,[M+H]+,60.0,val,Cc1cc(C)nc(NC(Cc2ccccc2)C(=O)Nc2cccc3[nH]ccc23)n1 +492090,Cc1cc(C)nc(NC(Cc2ccccc2)C(=O)Nc2c3cc[nH]c3ccc2)n1,386.19754,[M+H]+,15.0,val,Cc1cc(C)nc(NC(Cc2ccccc2)C(=O)Nc2cccc3[nH]ccc23)n1 +492091,Cc1cc(C)nc(NC(Cc2ccccc2)C(=O)Nc2c3cc[nH]c3ccc2)n1,386.19754,[M+H]+,20.0,val,Cc1cc(C)nc(NC(Cc2ccccc2)C(=O)Nc2cccc3[nH]ccc23)n1 +492092,Cc1cc(C)nc(NC(Cc2ccccc2)C(=O)Nc2c3cc[nH]c3ccc2)n1,386.19754,[M+H]+,60.0,val,Cc1cc(C)nc(NC(Cc2ccccc2)C(=O)Nc2cccc3[nH]ccc23)n1 +492093,Cc1cc(C)nc(NC(Cc2ccccc2)C(=O)Nc2c3cc[nH]c3ccc2)n1,386.19754,[M+H]+,15.0,val,Cc1cc(C)nc(NC(Cc2ccccc2)C(=O)Nc2cccc3[nH]ccc23)n1 +492094,Cc1cc(C)nc(NC(Cc2ccccc2)C(=O)Nc2c3cc[nH]c3ccc2)n1,386.19754,[M+H]+,20.0,val,Cc1cc(C)nc(NC(Cc2ccccc2)C(=O)Nc2cccc3[nH]ccc23)n1 +492095,O=C(CCNc1ncccn1)NCC(c1ccccc1)c1c[nH]c2ccccc12,386.19754,[M+H]+,20.0,val,O=C(CCNc1ncccn1)NCC(c1ccccc1)c1c[nH]c2ccccc12 +492096,O=C(CCNc1ncccn1)NCC(c1ccccc1)c1c[nH]c2ccccc12,386.19754,[M+H]+,20.0,val,O=C(CCNc1ncccn1)NCC(c1ccccc1)c1c[nH]c2ccccc12 +492097,O=C(CCNc1ncccn1)NCC(c1ccccc1)c1c[nH]c2ccccc12,386.19754,[M+H]+,60.0,val,O=C(CCNc1ncccn1)NCC(c1ccccc1)c1c[nH]c2ccccc12 +492098,O=C(CCNc1ncccn1)NCC(c1ccccc1)c1c[nH]c2ccccc12,386.19754,[M+H]+,30.0,val,O=C(CCNc1ncccn1)NCC(c1ccccc1)c1c[nH]c2ccccc12 +492099,O=C(CCNc1ncccn1)NCC(c1ccccc1)c1c[nH]c2ccccc12,386.19754,[M+H]+,20.0,val,O=C(CCNc1ncccn1)NCC(c1ccccc1)c1c[nH]c2ccccc12 +492100,O=C(CCNc1ncccn1)NCC(c1ccccc1)c1c[nH]c2ccccc12,386.19754,[M+H]+,60.0,val,O=C(CCNc1ncccn1)NCC(c1ccccc1)c1c[nH]c2ccccc12 +492101,O=C(CCNc1ncccn1)NCC(c1ccccc1)c1c[nH]c2ccccc12,386.19754,[M+H]+,30.0,val,O=C(CCNc1ncccn1)NCC(c1ccccc1)c1c[nH]c2ccccc12 +492102,O=C(CCNc1ncccn1)NCC(c1ccccc1)c1c[nH]c2ccccc12,386.19754,[M+H]+,20.0,val,O=C(CCNc1ncccn1)NCC(c1ccccc1)c1c[nH]c2ccccc12 +492103,Cc1ccc2nc(N3CCN(C)CC3)c(-c3noc(-c4ccccc4)n3)cc2c1,386.19754,[M+H]+,20.0,val,Cc1ccc2nc(N3CCN(C)CC3)c(-c3noc(-c4ccccc4)n3)cc2c1 +492104,Cc1ccc2nc(N3CCN(C)CC3)c(-c3noc(-c4ccccc4)n3)cc2c1,386.19754,[M+H]+,20.0,val,Cc1ccc2nc(N3CCN(C)CC3)c(-c3noc(-c4ccccc4)n3)cc2c1 +492105,Cc1ccc2nc(N3CCN(C)CC3)c(-c3noc(-c4ccccc4)n3)cc2c1,386.19754,[M+H]+,45.0,val,Cc1ccc2nc(N3CCN(C)CC3)c(-c3noc(-c4ccccc4)n3)cc2c1 +492106,Cc1ccc2nc(N3CCN(C)CC3)c(-c3noc(-c4ccccc4)n3)cc2c1,386.19754,[M+H]+,60.0,val,Cc1ccc2nc(N3CCN(C)CC3)c(-c3noc(-c4ccccc4)n3)cc2c1 +492107,Cc1ccc2nc(N3CCN(C)CC3)c(-c3noc(-c4ccccc4)n3)cc2c1,386.19754,[M+H]+,20.0,val,Cc1ccc2nc(N3CCN(C)CC3)c(-c3noc(-c4ccccc4)n3)cc2c1 +492108,Cc1ccc2nc(N3CCN(C)CC3)c(-c3noc(-c4ccccc4)n3)cc2c1,386.19754,[M+H]+,45.0,val,Cc1ccc2nc(N3CCN(C)CC3)c(-c3noc(-c4ccccc4)n3)cc2c1 +492109,Cc1ccc2nc(N3CCN(C)CC3)c(-c3noc(-c4ccccc4)n3)cc2c1,386.19754,[M+H]+,60.0,val,Cc1ccc2nc(N3CCN(C)CC3)c(-c3noc(-c4ccccc4)n3)cc2c1 +492110,Cc1ccc2nc(N3CCN(C)CC3)c(-c3noc(-c4ccccc4)n3)cc2c1,386.19754,[M+H]+,20.0,val,Cc1ccc2nc(N3CCN(C)CC3)c(-c3noc(-c4ccccc4)n3)cc2c1 +492111,Cc1cc2c(cc1)[nH]cc2CCNC(=O)CCc1nnc(C(=O)Nc2ccccc2)s1,432.14997,[M-H]-,20.0,val,Cc1ccc2[nH]cc(CCNC(=O)CCc3nnc(C(=O)Nc4ccccc4)s3)c2c1 +492112,Cc1cc2c(cc1)[nH]cc2CCNC(=O)CCc1nnc(C(=O)Nc2ccccc2)s1,432.14997,[M-H]-,20.0,val,Cc1ccc2[nH]cc(CCNC(=O)CCc3nnc(C(=O)Nc4ccccc4)s3)c2c1 +492113,Cc1cc2c(cc1)[nH]cc2CCNC(=O)CCc1nnc(C(=O)Nc2ccccc2)s1,432.14997,[M-H]-,15.0,val,Cc1ccc2[nH]cc(CCNC(=O)CCc3nnc(C(=O)Nc4ccccc4)s3)c2c1 +492114,Cc1cc2c(cc1)[nH]cc2CCNC(=O)CCc1nnc(C(=O)Nc2ccccc2)s1,432.14997,[M-H]-,60.0,val,Cc1ccc2[nH]cc(CCNC(=O)CCc3nnc(C(=O)Nc4ccccc4)s3)c2c1 +492115,Cc1cc2c(cc1)[nH]cc2CCNC(=O)CCc1nnc(C(=O)Nc2ccccc2)s1,432.14997,[M-H]-,30.0,val,Cc1ccc2[nH]cc(CCNC(=O)CCc3nnc(C(=O)Nc4ccccc4)s3)c2c1 +492116,Cc1cc2c(cc1)[nH]cc2CCNC(=O)CCc1nnc(C(=O)Nc2ccccc2)s1,432.14997,[M-H]-,20.0,val,Cc1ccc2[nH]cc(CCNC(=O)CCc3nnc(C(=O)Nc4ccccc4)s3)c2c1 +492117,Cc1cc2c(cc1)[nH]cc2CCNC(=O)CCc1nnc(C(=O)Nc2ccccc2)s1,432.14997,[M-H]-,60.0,val,Cc1ccc2[nH]cc(CCNC(=O)CCc3nnc(C(=O)Nc4ccccc4)s3)c2c1 +492118,Cc1cc2c(cc1)[nH]cc2CCNC(=O)CCc1nnc(C(=O)Nc2ccccc2)s1,432.14997,[M-H]-,20.0,val,Cc1ccc2[nH]cc(CCNC(=O)CCc3nnc(C(=O)Nc4ccccc4)s3)c2c1 +492119,O=C(NCCOc1nn2c(-c3ccccc3)nnc2cc1)C1(c2cccs2)CCCC1,478.15545,[M+FA]-,20.0,val,O=C(NCCOc1ccc2nnc(-c3ccccc3)n2n1)C1(c2cccs2)CCCC1 +492120,O=C(NCCOc1nn2c(-c3ccccc3)nnc2cc1)C1(c2cccs2)CCCC1,478.15545,[M+FA]-,20.0,val,O=C(NCCOc1ccc2nnc(-c3ccccc3)n2n1)C1(c2cccs2)CCCC1 +492121,O=C(NCCOc1nn2c(-c3ccccc3)nnc2cc1)C1(c2cccs2)CCCC1,478.15545,[M+FA]-,60.0,val,O=C(NCCOc1ccc2nnc(-c3ccccc3)n2n1)C1(c2cccs2)CCCC1 +492122,O=C(NCCOc1nn2c(-c3ccccc3)nnc2cc1)C1(c2cccs2)CCCC1,478.15545,[M+FA]-,15.0,val,O=C(NCCOc1ccc2nnc(-c3ccccc3)n2n1)C1(c2cccs2)CCCC1 +492123,O=C(NCCOc1nn2c(-c3ccccc3)nnc2cc1)C1(c2cccs2)CCCC1,478.15545,[M+FA]-,20.0,val,O=C(NCCOc1ccc2nnc(-c3ccccc3)n2n1)C1(c2cccs2)CCCC1 +492124,O=C(NCCOc1nn2c(-c3ccccc3)nnc2cc1)C1(c2cccs2)CCCC1,434.16452,[M+H]+,20.0,val,O=C(NCCOc1ccc2nnc(-c3ccccc3)n2n1)C1(c2cccs2)CCCC1 +492125,O=C(NCCOc1nn2c(-c3ccccc3)nnc2cc1)C1(c2cccs2)CCCC1,434.16452,[M+H]+,20.0,val,O=C(NCCOc1ccc2nnc(-c3ccccc3)n2n1)C1(c2cccs2)CCCC1 +492126,O=C(NCCOc1nn2c(-c3ccccc3)nnc2cc1)C1(c2cccs2)CCCC1,434.16452,[M+H]+,60.0,val,O=C(NCCOc1ccc2nnc(-c3ccccc3)n2n1)C1(c2cccs2)CCCC1 +492127,O=C(NCCOc1nn2c(-c3ccccc3)nnc2cc1)C1(c2cccs2)CCCC1,434.16452,[M+H]+,15.0,val,O=C(NCCOc1ccc2nnc(-c3ccccc3)n2n1)C1(c2cccs2)CCCC1 +492128,O=C(NCCOc1nn2c(-c3ccccc3)nnc2cc1)C1(c2cccs2)CCCC1,434.16452,[M+H]+,20.0,val,O=C(NCCOc1ccc2nnc(-c3ccccc3)n2n1)C1(c2cccs2)CCCC1 +492129,O=C(NCCOc1nn2c(-c3ccccc3)nnc2cc1)C1(c2cccs2)CCCC1,434.16452,[M+H]+,60.0,val,O=C(NCCOc1ccc2nnc(-c3ccccc3)n2n1)C1(c2cccs2)CCCC1 +492130,O=C(NCCOc1nn2c(-c3ccccc3)nnc2cc1)C1(c2cccs2)CCCC1,434.16452,[M+H]+,15.0,val,O=C(NCCOc1ccc2nnc(-c3ccccc3)n2n1)C1(c2cccs2)CCCC1 +492131,O=C(NCCOc1nn2c(-c3ccccc3)nnc2cc1)C1(c2cccs2)CCCC1,434.16452,[M+H]+,20.0,val,O=C(NCCOc1ccc2nnc(-c3ccccc3)n2n1)C1(c2cccs2)CCCC1 +492132,Cc1cc2c(cc1)[nH]cc2CCNC(=O)CCc1nnc(C(=O)Nc2ccccc2)s1,434.16452,[M+H]+,20.0,val,Cc1ccc2[nH]cc(CCNC(=O)CCc3nnc(C(=O)Nc4ccccc4)s3)c2c1 +492133,Cc1cc2c(cc1)[nH]cc2CCNC(=O)CCc1nnc(C(=O)Nc2ccccc2)s1,434.16452,[M+H]+,20.0,val,Cc1ccc2[nH]cc(CCNC(=O)CCc3nnc(C(=O)Nc4ccccc4)s3)c2c1 +492134,Cc1cc2c(cc1)[nH]cc2CCNC(=O)CCc1nnc(C(=O)Nc2ccccc2)s1,434.16452,[M+H]+,60.0,val,Cc1ccc2[nH]cc(CCNC(=O)CCc3nnc(C(=O)Nc4ccccc4)s3)c2c1 +492135,Cc1cc2c(cc1)[nH]cc2CCNC(=O)CCc1nnc(C(=O)Nc2ccccc2)s1,434.16452,[M+H]+,30.0,val,Cc1ccc2[nH]cc(CCNC(=O)CCc3nnc(C(=O)Nc4ccccc4)s3)c2c1 +492136,Cc1cc2c(cc1)[nH]cc2CCNC(=O)CCc1nnc(C(=O)Nc2ccccc2)s1,434.16452,[M+H]+,20.0,val,Cc1ccc2[nH]cc(CCNC(=O)CCc3nnc(C(=O)Nc4ccccc4)s3)c2c1 +492137,CC(C)(C)CC(=O)Nc1cc(-c2cccs2)nn1-c1nc(=O)cc(-c2ccccc2)[nH]1,432.14997,[M-H]-,20.0,val,CC(C)(C)CC(=O)Nc1cc(-c2cccs2)nn1-c1nc(=O)cc(-c2ccccc2)[nH]1 +492138,CC(C)(C)CC(=O)Nc1cc(-c2cccs2)nn1-c1nc(=O)cc(-c2ccccc2)[nH]1,432.14997,[M-H]-,20.0,val,CC(C)(C)CC(=O)Nc1cc(-c2cccs2)nn1-c1nc(=O)cc(-c2ccccc2)[nH]1 +492139,CC(C)(C)CC(=O)Nc1cc(-c2cccs2)nn1-c1nc(=O)cc(-c2ccccc2)[nH]1,432.14997,[M-H]-,45.0,val,CC(C)(C)CC(=O)Nc1cc(-c2cccs2)nn1-c1nc(=O)cc(-c2ccccc2)[nH]1 +492140,CC(C)(C)CC(=O)Nc1cc(-c2cccs2)nn1-c1nc(=O)cc(-c2ccccc2)[nH]1,432.14997,[M-H]-,60.0,val,CC(C)(C)CC(=O)Nc1cc(-c2cccs2)nn1-c1nc(=O)cc(-c2ccccc2)[nH]1 +492141,CC(C)(C)CC(=O)Nc1cc(-c2cccs2)nn1-c1nc(=O)cc(-c2ccccc2)[nH]1,432.14997,[M-H]-,20.0,val,CC(C)(C)CC(=O)Nc1cc(-c2cccs2)nn1-c1nc(=O)cc(-c2ccccc2)[nH]1 +492142,Cn1nc(-c2ccccc2)cc1C(=O)N1CCCC(Cc2nc(-c3ccsc3)no2)C1,434.16452,[M+H]+,20.0,val,Cn1nc(-c2ccccc2)cc1C(=O)N1CCCC(Cc2nc(-c3ccsc3)no2)C1 +492143,Cn1nc(-c2ccccc2)cc1C(=O)N1CCCC(Cc2nc(-c3ccsc3)no2)C1,434.16452,[M+H]+,20.0,val,Cn1nc(-c2ccccc2)cc1C(=O)N1CCCC(Cc2nc(-c3ccsc3)no2)C1 +492144,Cn1nc(-c2ccccc2)cc1C(=O)N1CCCC(Cc2nc(-c3ccsc3)no2)C1,434.16452,[M+H]+,45.0,val,Cn1nc(-c2ccccc2)cc1C(=O)N1CCCC(Cc2nc(-c3ccsc3)no2)C1 +492145,Cn1nc(-c2ccccc2)cc1C(=O)N1CCCC(Cc2nc(-c3ccsc3)no2)C1,434.16452,[M+H]+,60.0,val,Cn1nc(-c2ccccc2)cc1C(=O)N1CCCC(Cc2nc(-c3ccsc3)no2)C1 +492146,Cn1nc(-c2ccccc2)cc1C(=O)N1CCCC(Cc2nc(-c3ccsc3)no2)C1,434.16452,[M+H]+,20.0,val,Cn1nc(-c2ccccc2)cc1C(=O)N1CCCC(Cc2nc(-c3ccsc3)no2)C1 +492147,Cn1nc(-c2ccccc2)cc1C(=O)N1CCCC(Cc2nc(-c3ccsc3)no2)C1,434.16452,[M+H]+,60.0,val,Cn1nc(-c2ccccc2)cc1C(=O)N1CCCC(Cc2nc(-c3ccsc3)no2)C1 +492148,Cn1nc(-c2ccccc2)cc1C(=O)N1CCCC(Cc2nc(-c3ccsc3)no2)C1,434.16452,[M+H]+,45.0,val,Cn1nc(-c2ccccc2)cc1C(=O)N1CCCC(Cc2nc(-c3ccsc3)no2)C1 +492149,Cn1nc(-c2ccccc2)cc1C(=O)N1CCCC(Cc2nc(-c3ccsc3)no2)C1,434.16452,[M+H]+,20.0,val,Cn1nc(-c2ccccc2)cc1C(=O)N1CCCC(Cc2nc(-c3ccsc3)no2)C1 +492150,CC(C)(C)CC(=O)Nc1cc(-c2cccs2)nn1-c1nc(=O)cc(-c2ccccc2)[nH]1,434.16452,[M+H]+,20.0,val,CC(C)(C)CC(=O)Nc1cc(-c2cccs2)nn1-c1nc(=O)cc(-c2ccccc2)[nH]1 +492151,CC(C)(C)CC(=O)Nc1cc(-c2cccs2)nn1-c1nc(=O)cc(-c2ccccc2)[nH]1,434.16452,[M+H]+,20.0,val,CC(C)(C)CC(=O)Nc1cc(-c2cccs2)nn1-c1nc(=O)cc(-c2ccccc2)[nH]1 +492152,CC(C)(C)CC(=O)Nc1cc(-c2cccs2)nn1-c1nc(=O)cc(-c2ccccc2)[nH]1,434.16452,[M+H]+,60.0,val,CC(C)(C)CC(=O)Nc1cc(-c2cccs2)nn1-c1nc(=O)cc(-c2ccccc2)[nH]1 +492153,CC(C)(C)CC(=O)Nc1cc(-c2cccs2)nn1-c1nc(=O)cc(-c2ccccc2)[nH]1,434.16452,[M+H]+,30.0,val,CC(C)(C)CC(=O)Nc1cc(-c2cccs2)nn1-c1nc(=O)cc(-c2ccccc2)[nH]1 +492154,CC(C)(C)CC(=O)Nc1cc(-c2cccs2)nn1-c1nc(=O)cc(-c2ccccc2)[nH]1,434.16452,[M+H]+,20.0,val,CC(C)(C)CC(=O)Nc1cc(-c2cccs2)nn1-c1nc(=O)cc(-c2ccccc2)[nH]1 +492155,COc1ccccc1-n1ncc2c(C)nnc(SCC(=O)Nc3cccc(C)c3C)c21,434.16452,[M+H]+,20.0,val,COc1ccccc1-n1ncc2c(C)nnc(SCC(=O)Nc3cccc(C)c3C)c21 +492156,COc1ccccc1-n1ncc2c(C)nnc(SCC(=O)Nc3cccc(C)c3C)c21,434.16452,[M+H]+,20.0,val,COc1ccccc1-n1ncc2c(C)nnc(SCC(=O)Nc3cccc(C)c3C)c21 +492157,COc1ccccc1-n1ncc2c(C)nnc(SCC(=O)Nc3cccc(C)c3C)c21,434.16452,[M+H]+,60.0,val,COc1ccccc1-n1ncc2c(C)nnc(SCC(=O)Nc3cccc(C)c3C)c21 +492158,COc1ccccc1-n1ncc2c(C)nnc(SCC(=O)Nc3cccc(C)c3C)c21,434.16452,[M+H]+,30.0,val,COc1ccccc1-n1ncc2c(C)nnc(SCC(=O)Nc3cccc(C)c3C)c21 +492159,COc1ccccc1-n1ncc2c(C)nnc(SCC(=O)Nc3cccc(C)c3C)c21,434.16452,[M+H]+,20.0,val,COc1ccccc1-n1ncc2c(C)nnc(SCC(=O)Nc3cccc(C)c3C)c21 +492160,CCOC(=O)c1c(NC(=O)CSc2nnc3c4ccccc4n(CC)c3n2)sc2c1CCC2,482.13151,[M+H]+,30.0,val,CCOC(=O)c1c(NC(=O)CSc2nnc3c4ccccc4n(CC)c3n2)sc2c1CCC2 +492161,CCOC(=O)c1c(NC(=O)CSc2nnc3c4ccccc4n(CC)c3n2)sc2c1CCC2,482.13151,[M+H]+,30.0,val,CCOC(=O)c1c(NC(=O)CSc2nnc3c4ccccc4n(CC)c3n2)sc2c1CCC2 +492162,CCOC(=O)c1c(NC(=O)CSc2nnc3c4ccccc4n(CC)c3n2)sc2c1CCC2,482.13151,[M+H]+,20.0,val,CCOC(=O)c1c(NC(=O)CSc2nnc3c4ccccc4n(CC)c3n2)sc2c1CCC2 +492163,CCOC(=O)c1c(NC(=O)CSc2nnc3c4ccccc4n(CC)c3n2)sc2c1CCC2,482.13151,[M+H]+,60.0,val,CCOC(=O)c1c(NC(=O)CSc2nnc3c4ccccc4n(CC)c3n2)sc2c1CCC2 +492164,CCOC(=O)c1c(NC(=O)CSc2nnc3c4ccccc4n(CC)c3n2)sc2c1CCC2,482.13151,[M+H]+,30.0,val,CCOC(=O)c1c(NC(=O)CSc2nnc3c4ccccc4n(CC)c3n2)sc2c1CCC2 +492165,CC(NC(=O)C(C)(c1ccccc1)c1ccccc1)c1ccccc1,330.18524,[M+H]+,20.0,val,CC(NC(=O)C(C)(c1ccccc1)c1ccccc1)c1ccccc1 +492166,CC(NC(=O)C(C)(c1ccccc1)c1ccccc1)c1ccccc1,330.18524,[M+H]+,20.0,val,CC(NC(=O)C(C)(c1ccccc1)c1ccccc1)c1ccccc1 +492167,CC(NC(=O)C(C)(c1ccccc1)c1ccccc1)c1ccccc1,330.18524,[M+H]+,60.0,val,CC(NC(=O)C(C)(c1ccccc1)c1ccccc1)c1ccccc1 +492168,CC(NC(=O)C(C)(c1ccccc1)c1ccccc1)c1ccccc1,330.18524,[M+H]+,30.0,val,CC(NC(=O)C(C)(c1ccccc1)c1ccccc1)c1ccccc1 +492169,CC(NC(=O)C(C)(c1ccccc1)c1ccccc1)c1ccccc1,330.18524,[M+H]+,20.0,val,CC(NC(=O)C(C)(c1ccccc1)c1ccccc1)c1ccccc1 +492170,CC(NC(=O)C(C)(c1ccccc1)c1ccccc1)c1ccccc1,330.18524,[M+H]+,30.0,val,CC(NC(=O)C(C)(c1ccccc1)c1ccccc1)c1ccccc1 +492171,CC(NC(=O)C(C)(c1ccccc1)c1ccccc1)c1ccccc1,330.18524,[M+H]+,60.0,val,CC(NC(=O)C(C)(c1ccccc1)c1ccccc1)c1ccccc1 +492172,CC(NC(=O)C(C)(c1ccccc1)c1ccccc1)c1ccccc1,330.18524,[M+H]+,20.0,val,CC(NC(=O)C(C)(c1ccccc1)c1ccccc1)c1ccccc1 +492173,Cc1ccc(CNC(=O)CC(c2ccccc2)c2ccccc2)cc1,330.18524,[M+H]+,20.0,val,Cc1ccc(CNC(=O)CC(c2ccccc2)c2ccccc2)cc1 +492174,Cc1ccc(CNC(=O)CC(c2ccccc2)c2ccccc2)cc1,330.18524,[M+H]+,20.0,val,Cc1ccc(CNC(=O)CC(c2ccccc2)c2ccccc2)cc1 +492175,Cc1ccc(CNC(=O)CC(c2ccccc2)c2ccccc2)cc1,330.18524,[M+H]+,60.0,val,Cc1ccc(CNC(=O)CC(c2ccccc2)c2ccccc2)cc1 +492176,Cc1ccc(CNC(=O)CC(c2ccccc2)c2ccccc2)cc1,330.18524,[M+H]+,30.0,val,Cc1ccc(CNC(=O)CC(c2ccccc2)c2ccccc2)cc1 +492177,Cc1ccc(CNC(=O)CC(c2ccccc2)c2ccccc2)cc1,330.18524,[M+H]+,20.0,val,Cc1ccc(CNC(=O)CC(c2ccccc2)c2ccccc2)cc1 +492178,Cc1ccc(CNC(=O)CC(c2ccccc2)c2ccccc2)cc1,330.18524,[M+H]+,60.0,val,Cc1ccc(CNC(=O)CC(c2ccccc2)c2ccccc2)cc1 +492179,Cc1ccc(CNC(=O)CC(c2ccccc2)c2ccccc2)cc1,330.18524,[M+H]+,30.0,val,Cc1ccc(CNC(=O)CC(c2ccccc2)c2ccccc2)cc1 +492180,Cc1ccc(CNC(=O)CC(c2ccccc2)c2ccccc2)cc1,330.18524,[M+H]+,20.0,val,Cc1ccc(CNC(=O)CC(c2ccccc2)c2ccccc2)cc1 +492181,O=C(CC(c1ccccc1)c1ccccc1)NCCc1ccccc1,330.18524,[M+H]+,20.0,val,O=C(CC(c1ccccc1)c1ccccc1)NCCc1ccccc1 +492182,O=C(CC(c1ccccc1)c1ccccc1)NCCc1ccccc1,330.18524,[M+H]+,20.0,val,O=C(CC(c1ccccc1)c1ccccc1)NCCc1ccccc1 +492183,O=C(CC(c1ccccc1)c1ccccc1)NCCc1ccccc1,330.18524,[M+H]+,60.0,val,O=C(CC(c1ccccc1)c1ccccc1)NCCc1ccccc1 +492184,O=C(CC(c1ccccc1)c1ccccc1)NCCc1ccccc1,330.18524,[M+H]+,30.0,val,O=C(CC(c1ccccc1)c1ccccc1)NCCc1ccccc1 +492185,O=C(CC(c1ccccc1)c1ccccc1)NCCc1ccccc1,330.18524,[M+H]+,20.0,val,O=C(CC(c1ccccc1)c1ccccc1)NCCc1ccccc1 +492186,O=C(CC(c1ccccc1)c1ccccc1)NCCc1ccccc1,330.18524,[M+H]+,60.0,val,O=C(CC(c1ccccc1)c1ccccc1)NCCc1ccccc1 +492187,O=C(CC(c1ccccc1)c1ccccc1)NCCc1ccccc1,330.18524,[M+H]+,30.0,val,O=C(CC(c1ccccc1)c1ccccc1)NCCc1ccccc1 +492188,O=C(CC(c1ccccc1)c1ccccc1)NCCc1ccccc1,330.18524,[M+H]+,20.0,val,O=C(CC(c1ccccc1)c1ccccc1)NCCc1ccccc1 +492189,CCOc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc(Cl)c1OCC(=O)O,444.12194,[M-H]-,20.0,val,CCOc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc(Cl)c1OCC(=O)O +492190,CCOc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc(Cl)c1OCC(=O)O,444.12194,[M-H]-,20.0,val,CCOc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc(Cl)c1OCC(=O)O +492191,CCOc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc(Cl)c1OCC(=O)O,444.12194,[M-H]-,45.0,val,CCOc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc(Cl)c1OCC(=O)O +492192,CCOc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc(Cl)c1OCC(=O)O,444.12194,[M-H]-,60.0,val,CCOc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc(Cl)c1OCC(=O)O +492193,CCOc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc(Cl)c1OCC(=O)O,444.12194,[M-H]-,20.0,val,CCOc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc(Cl)c1OCC(=O)O +492194,CCOc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc(Cl)c1OCC(=O)O,444.12194,[M-H]-,60.0,val,CCOc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc(Cl)c1OCC(=O)O +492195,CCOc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc(Cl)c1OCC(=O)O,444.12194,[M-H]-,45.0,val,CCOc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc(Cl)c1OCC(=O)O +492196,CCOc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc(Cl)c1OCC(=O)O,444.12194,[M-H]-,20.0,val,CCOc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc(Cl)c1OCC(=O)O +492197,CCOc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc(Cl)c1OCC(=O)O,480.09862,[M+Cl]-,20.0,val,CCOc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc(Cl)c1OCC(=O)O +492198,CCOc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc(Cl)c1OCC(=O)O,480.09862,[M+Cl]-,20.0,val,CCOc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc(Cl)c1OCC(=O)O +492199,CCOc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc(Cl)c1OCC(=O)O,480.09862,[M+Cl]-,60.0,val,CCOc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc(Cl)c1OCC(=O)O +492200,CCOc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc(Cl)c1OCC(=O)O,480.09862,[M+Cl]-,15.0,val,CCOc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc(Cl)c1OCC(=O)O +492201,CCOc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc(Cl)c1OCC(=O)O,446.13649,[M+H]+,20.0,val,CCOc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc(Cl)c1OCC(=O)O +492202,CCOc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc(Cl)c1OCC(=O)O,446.13649,[M+H]+,20.0,val,CCOc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc(Cl)c1OCC(=O)O +492203,CCOc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc(Cl)c1OCC(=O)O,446.13649,[M+H]+,60.0,val,CCOc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc(Cl)c1OCC(=O)O +492204,CCCN1CCN(c2cc(C(=O)O)c3cc(NS(=O)(=O)c4c(F)ccc(F)c4)ccc3n2)CC1,489.14136,[M-H]-,20.0,val,CCCN1CCN(c2cc(C(=O)O)c3cc(NS(=O)(=O)c4cc(F)ccc4F)ccc3n2)CC1 +492205,CCCN1CCN(c2cc(C(=O)O)c3cc(NS(=O)(=O)c4c(F)ccc(F)c4)ccc3n2)CC1,489.14136,[M-H]-,20.0,val,CCCN1CCN(c2cc(C(=O)O)c3cc(NS(=O)(=O)c4cc(F)ccc4F)ccc3n2)CC1 +492206,CCCN1CCN(c2cc(C(=O)O)c3cc(NS(=O)(=O)c4c(F)ccc(F)c4)ccc3n2)CC1,489.14136,[M-H]-,60.0,val,CCCN1CCN(c2cc(C(=O)O)c3cc(NS(=O)(=O)c4cc(F)ccc4F)ccc3n2)CC1 +492207,CCCN1CCN(c2cc(C(=O)O)c3cc(NS(=O)(=O)c4c(F)ccc(F)c4)ccc3n2)CC1,489.14136,[M-H]-,30.0,val,CCCN1CCN(c2cc(C(=O)O)c3cc(NS(=O)(=O)c4cc(F)ccc4F)ccc3n2)CC1 +492208,CCCN1CCN(c2cc(C(=O)O)c3cc(NS(=O)(=O)c4c(F)ccc(F)c4)ccc3n2)CC1,489.14136,[M-H]-,20.0,val,CCCN1CCN(c2cc(C(=O)O)c3cc(NS(=O)(=O)c4cc(F)ccc4F)ccc3n2)CC1 +492209,CCCN1CCN(c2cc(C(=O)O)c3cc(NS(=O)(=O)c4c(F)ccc(F)c4)ccc3n2)CC1,489.14136,[M-H]-,60.0,val,CCCN1CCN(c2cc(C(=O)O)c3cc(NS(=O)(=O)c4cc(F)ccc4F)ccc3n2)CC1 +492210,CCCN1CCN(c2cc(C(=O)O)c3cc(NS(=O)(=O)c4c(F)ccc(F)c4)ccc3n2)CC1,489.14136,[M-H]-,30.0,val,CCCN1CCN(c2cc(C(=O)O)c3cc(NS(=O)(=O)c4cc(F)ccc4F)ccc3n2)CC1 +492211,CCCN1CCN(c2cc(C(=O)O)c3cc(NS(=O)(=O)c4c(F)ccc(F)c4)ccc3n2)CC1,489.14136,[M-H]-,20.0,val,CCCN1CCN(c2cc(C(=O)O)c3cc(NS(=O)(=O)c4cc(F)ccc4F)ccc3n2)CC1 +492212,CCCN1CCN(c2cc(C(=O)O)c3cc(NS(=O)(=O)c4c(F)ccc(F)c4)ccc3n2)CC1,491.15591,[M+H]+,20.0,val,CCCN1CCN(c2cc(C(=O)O)c3cc(NS(=O)(=O)c4cc(F)ccc4F)ccc3n2)CC1 +492213,CCCN1CCN(c2cc(C(=O)O)c3cc(NS(=O)(=O)c4c(F)ccc(F)c4)ccc3n2)CC1,491.15591,[M+H]+,20.0,val,CCCN1CCN(c2cc(C(=O)O)c3cc(NS(=O)(=O)c4cc(F)ccc4F)ccc3n2)CC1 +492214,CCCN1CCN(c2cc(C(=O)O)c3cc(NS(=O)(=O)c4c(F)ccc(F)c4)ccc3n2)CC1,491.15591,[M+H]+,60.0,val,CCCN1CCN(c2cc(C(=O)O)c3cc(NS(=O)(=O)c4cc(F)ccc4F)ccc3n2)CC1 +492215,CCCN1CCN(c2cc(C(=O)O)c3cc(NS(=O)(=O)c4c(F)ccc(F)c4)ccc3n2)CC1,491.15591,[M+H]+,15.0,val,CCCN1CCN(c2cc(C(=O)O)c3cc(NS(=O)(=O)c4cc(F)ccc4F)ccc3n2)CC1 +492216,CCCN1CCN(c2cc(C(=O)O)c3cc(NS(=O)(=O)c4c(F)ccc(F)c4)ccc3n2)CC1,491.15591,[M+H]+,20.0,val,CCCN1CCN(c2cc(C(=O)O)c3cc(NS(=O)(=O)c4cc(F)ccc4F)ccc3n2)CC1 +492217,CCCN1CCN(c2cc(C(=O)O)c3cc(NS(=O)(=O)c4c(F)ccc(F)c4)ccc3n2)CC1,491.15591,[M+H]+,45.0,val,CCCN1CCN(c2cc(C(=O)O)c3cc(NS(=O)(=O)c4cc(F)ccc4F)ccc3n2)CC1 +492218,CCCN1CCN(c2cc(C(=O)O)c3cc(NS(=O)(=O)c4c(F)ccc(F)c4)ccc3n2)CC1,491.15591,[M+H]+,60.0,val,CCCN1CCN(c2cc(C(=O)O)c3cc(NS(=O)(=O)c4cc(F)ccc4F)ccc3n2)CC1 +492219,CCCN1CCN(c2cc(C(=O)O)c3cc(NS(=O)(=O)c4c(F)ccc(F)c4)ccc3n2)CC1,491.15591,[M+H]+,20.0,val,CCCN1CCN(c2cc(C(=O)O)c3cc(NS(=O)(=O)c4cc(F)ccc4F)ccc3n2)CC1 +492220,O=S1(=O)c2cccc3cccc(c23)N1CCCN1CCN(c2ccc(F)cc2)CC1,426.1646,[M+H]+,60.0,val,O=S1(=O)c2cccc3cccc(c23)N1CCCN1CCN(c2ccc(F)cc2)CC1 +492221,O=S1(=O)c2cccc3cccc(c23)N1CCCN1CCN(c2ccc(F)cc2)CC1,426.1646,[M+H]+,60.0,val,O=S1(=O)c2cccc3cccc(c23)N1CCCN1CCN(c2ccc(F)cc2)CC1 +492222,O=S1(=O)c2cccc3cccc(c23)N1CCCN1CCN(c2ccc(F)cc2)CC1,426.1646,[M+H]+,20.0,val,O=S1(=O)c2cccc3cccc(c23)N1CCCN1CCN(c2ccc(F)cc2)CC1 +492223,O=S1(=O)c2cccc3cccc(c23)N1CCCN1CCN(c2ccc(F)cc2)CC1,426.1646,[M+H]+,60.0,val,O=S1(=O)c2cccc3cccc(c23)N1CCCN1CCN(c2ccc(F)cc2)CC1 +492224,O=S1(=O)c2cccc3cccc(c23)N1CCCN1CCN(c2ccc(F)cc2)CC1,426.1646,[M+H]+,60.0,val,O=S1(=O)c2cccc3cccc(c23)N1CCCN1CCN(c2ccc(F)cc2)CC1 +492225,CCc1c(C#N)c(SCCC(=O)Nc2ccc(F)cc2)nc2c1C(=O)CC(C)(C)C2,424.15005,[M-H]-,20.0,val,CCc1c(C#N)c(SCCC(=O)Nc2ccc(F)cc2)nc2c1C(=O)CC(C)(C)C2 +492226,CCc1c(C#N)c(SCCC(=O)Nc2ccc(F)cc2)nc2c1C(=O)CC(C)(C)C2,424.15005,[M-H]-,20.0,val,CCc1c(C#N)c(SCCC(=O)Nc2ccc(F)cc2)nc2c1C(=O)CC(C)(C)C2 +492227,CCc1c(C#N)c(SCCC(=O)Nc2ccc(F)cc2)nc2c1C(=O)CC(C)(C)C2,424.15005,[M-H]-,60.0,val,CCc1c(C#N)c(SCCC(=O)Nc2ccc(F)cc2)nc2c1C(=O)CC(C)(C)C2 +492228,CCc1c(C#N)c(SCCC(=O)Nc2ccc(F)cc2)nc2c1C(=O)CC(C)(C)C2,424.15005,[M-H]-,15.0,val,CCc1c(C#N)c(SCCC(=O)Nc2ccc(F)cc2)nc2c1C(=O)CC(C)(C)C2 +492229,CCc1c(C#N)c(SCCC(=O)Nc2ccc(F)cc2)nc2c1C(=O)CC(C)(C)C2,424.15005,[M-H]-,60.0,val,CCc1c(C#N)c(SCCC(=O)Nc2ccc(F)cc2)nc2c1C(=O)CC(C)(C)C2 +492230,CCc1c(C#N)c(SCCC(=O)Nc2ccc(F)cc2)nc2c1C(=O)CC(C)(C)C2,424.15005,[M-H]-,15.0,val,CCc1c(C#N)c(SCCC(=O)Nc2ccc(F)cc2)nc2c1C(=O)CC(C)(C)C2 +492231,CCc1c(C#N)c(SCCC(=O)Nc2ccc(F)cc2)nc2c1C(=O)CC(C)(C)C2,460.12673,[M+Cl]-,20.0,val,CCc1c(C#N)c(SCCC(=O)Nc2ccc(F)cc2)nc2c1C(=O)CC(C)(C)C2 +492232,CCc1c(C#N)c(SCCC(=O)Nc2ccc(F)cc2)nc2c1C(=O)CC(C)(C)C2,460.12673,[M+Cl]-,20.0,val,CCc1c(C#N)c(SCCC(=O)Nc2ccc(F)cc2)nc2c1C(=O)CC(C)(C)C2 +492233,CCc1c(C#N)c(SCCC(=O)Nc2ccc(F)cc2)nc2c1C(=O)CC(C)(C)C2,460.12673,[M+Cl]-,60.0,val,CCc1c(C#N)c(SCCC(=O)Nc2ccc(F)cc2)nc2c1C(=O)CC(C)(C)C2 +492234,CCc1c(C#N)c(SCCC(=O)Nc2ccc(F)cc2)nc2c1C(=O)CC(C)(C)C2,460.12673,[M+Cl]-,20.0,val,CCc1c(C#N)c(SCCC(=O)Nc2ccc(F)cc2)nc2c1C(=O)CC(C)(C)C2 +492235,CCc1c(C#N)c(SCCC(=O)Nc2ccc(F)cc2)nc2c1C(=O)CC(C)(C)C2,460.12673,[M+Cl]-,20.0,val,CCc1c(C#N)c(SCCC(=O)Nc2ccc(F)cc2)nc2c1C(=O)CC(C)(C)C2 +492236,CCc1c(C#N)c(SCCC(=O)Nc2ccc(F)cc2)nc2c1C(=O)CC(C)(C)C2,460.12673,[M+Cl]-,60.0,val,CCc1c(C#N)c(SCCC(=O)Nc2ccc(F)cc2)nc2c1C(=O)CC(C)(C)C2 +492237,CCc1c(C#N)c(SCCC(=O)Nc2ccc(F)cc2)nc2c1C(=O)CC(C)(C)C2,470.15553,[M+FA]-,20.0,val,CCc1c(C#N)c(SCCC(=O)Nc2ccc(F)cc2)nc2c1C(=O)CC(C)(C)C2 +492238,CCc1c(C#N)c(SCCC(=O)Nc2ccc(F)cc2)nc2c1C(=O)CC(C)(C)C2,470.15553,[M+FA]-,20.0,val,CCc1c(C#N)c(SCCC(=O)Nc2ccc(F)cc2)nc2c1C(=O)CC(C)(C)C2 +492239,CCc1c(C#N)c(SCCC(=O)Nc2ccc(F)cc2)nc2c1C(=O)CC(C)(C)C2,470.15553,[M+FA]-,60.0,val,CCc1c(C#N)c(SCCC(=O)Nc2ccc(F)cc2)nc2c1C(=O)CC(C)(C)C2 +492240,CCc1c(C#N)c(SCCC(=O)Nc2ccc(F)cc2)nc2c1C(=O)CC(C)(C)C2,470.15553,[M+FA]-,15.0,val,CCc1c(C#N)c(SCCC(=O)Nc2ccc(F)cc2)nc2c1C(=O)CC(C)(C)C2 +492241,CCc1c(C#N)c(SCCC(=O)Nc2ccc(F)cc2)nc2c1C(=O)CC(C)(C)C2,470.15553,[M+FA]-,20.0,val,CCc1c(C#N)c(SCCC(=O)Nc2ccc(F)cc2)nc2c1C(=O)CC(C)(C)C2 +492242,CCc1c(C#N)c(SCCC(=O)Nc2ccc(F)cc2)nc2c1C(=O)CC(C)(C)C2,470.15553,[M+FA]-,60.0,val,CCc1c(C#N)c(SCCC(=O)Nc2ccc(F)cc2)nc2c1C(=O)CC(C)(C)C2 +492243,CCc1c(C#N)c(SCCC(=O)Nc2ccc(F)cc2)nc2c1C(=O)CC(C)(C)C2,470.15553,[M+FA]-,20.0,val,CCc1c(C#N)c(SCCC(=O)Nc2ccc(F)cc2)nc2c1C(=O)CC(C)(C)C2 +492244,CCc1c(C#N)c(SCCC(=O)Nc2ccc(F)cc2)nc2c1C(=O)CC(C)(C)C2,470.15553,[M+FA]-,15.0,val,CCc1c(C#N)c(SCCC(=O)Nc2ccc(F)cc2)nc2c1C(=O)CC(C)(C)C2 +492245,CCc1c(C#N)c(SCCC(=O)Nc2ccc(F)cc2)nc2c1C(=O)CC(C)(C)C2,426.1646,[M+H]+,20.0,val,CCc1c(C#N)c(SCCC(=O)Nc2ccc(F)cc2)nc2c1C(=O)CC(C)(C)C2 +492246,CCc1c(C#N)c(SCCC(=O)Nc2ccc(F)cc2)nc2c1C(=O)CC(C)(C)C2,426.1646,[M+H]+,20.0,val,CCc1c(C#N)c(SCCC(=O)Nc2ccc(F)cc2)nc2c1C(=O)CC(C)(C)C2 +492247,CCc1c(C#N)c(SCCC(=O)Nc2ccc(F)cc2)nc2c1C(=O)CC(C)(C)C2,426.1646,[M+H]+,60.0,val,CCc1c(C#N)c(SCCC(=O)Nc2ccc(F)cc2)nc2c1C(=O)CC(C)(C)C2 +492248,CCc1c(C#N)c(SCCC(=O)Nc2ccc(F)cc2)nc2c1C(=O)CC(C)(C)C2,426.1646,[M+H]+,30.0,val,CCc1c(C#N)c(SCCC(=O)Nc2ccc(F)cc2)nc2c1C(=O)CC(C)(C)C2 +492249,CCc1c(C#N)c(SCCC(=O)Nc2ccc(F)cc2)nc2c1C(=O)CC(C)(C)C2,426.1646,[M+H]+,20.0,val,CCc1c(C#N)c(SCCC(=O)Nc2ccc(F)cc2)nc2c1C(=O)CC(C)(C)C2 +492250,CCc1c(C#N)c(SCCC(=O)Nc2ccc(F)cc2)nc2c1C(=O)CC(C)(C)C2,426.1646,[M+H]+,30.0,val,CCc1c(C#N)c(SCCC(=O)Nc2ccc(F)cc2)nc2c1C(=O)CC(C)(C)C2 +492251,CCc1c(C#N)c(SCCC(=O)Nc2ccc(F)cc2)nc2c1C(=O)CC(C)(C)C2,426.1646,[M+H]+,20.0,val,CCc1c(C#N)c(SCCC(=O)Nc2ccc(F)cc2)nc2c1C(=O)CC(C)(C)C2 +492252,CCc1c(C#N)c(SCCC(=O)Nc2ccc(F)cc2)nc2c1C(=O)CC(C)(C)C2,426.1646,[M+H]+,60.0,val,CCc1c(C#N)c(SCCC(=O)Nc2ccc(F)cc2)nc2c1C(=O)CC(C)(C)C2 +492253,COc1c(OC)cc(-c2nc3ccccc3c(C(=O)N[C@@H](CCSC)C(=O)O)c2)cc1,439.13332,[M-H]-,20.0,val,COc1ccc(-c2cc(C(=O)N[C@@H](CCSC)C(=O)O)c3ccccc3n2)cc1OC +492254,COc1c(OC)cc(-c2nc3ccccc3c(C(=O)N[C@@H](CCSC)C(=O)O)c2)cc1,439.13332,[M-H]-,20.0,val,COc1ccc(-c2cc(C(=O)N[C@@H](CCSC)C(=O)O)c3ccccc3n2)cc1OC +492255,COc1c(OC)cc(-c2nc3ccccc3c(C(=O)N[C@@H](CCSC)C(=O)O)c2)cc1,439.13332,[M-H]-,60.0,val,COc1ccc(-c2cc(C(=O)N[C@@H](CCSC)C(=O)O)c3ccccc3n2)cc1OC +492256,COc1c(OC)cc(-c2nc3ccccc3c(C(=O)N[C@@H](CCSC)C(=O)O)c2)cc1,439.13332,[M-H]-,30.0,val,COc1ccc(-c2cc(C(=O)N[C@@H](CCSC)C(=O)O)c3ccccc3n2)cc1OC +492257,COc1c(OC)cc(-c2nc3ccccc3c(C(=O)N[C@@H](CCSC)C(=O)O)c2)cc1,439.13332,[M-H]-,20.0,val,COc1ccc(-c2cc(C(=O)N[C@@H](CCSC)C(=O)O)c3ccccc3n2)cc1OC +492258,COc1c(OC)cc(-c2nc3ccccc3c(C(=O)N[C@@H](CCSC)C(=O)O)c2)cc1,441.14787,[M+H]+,20.0,val,COc1ccc(-c2cc(C(=O)N[C@@H](CCSC)C(=O)O)c3ccccc3n2)cc1OC +492259,COc1c(OC)cc(-c2nc3ccccc3c(C(=O)N[C@@H](CCSC)C(=O)O)c2)cc1,441.14787,[M+H]+,20.0,val,COc1ccc(-c2cc(C(=O)N[C@@H](CCSC)C(=O)O)c3ccccc3n2)cc1OC +492260,COc1c(OC)cc(-c2nc3ccccc3c(C(=O)N[C@@H](CCSC)C(=O)O)c2)cc1,441.14787,[M+H]+,60.0,val,COc1ccc(-c2cc(C(=O)N[C@@H](CCSC)C(=O)O)c3ccccc3n2)cc1OC +492261,COc1c(OC)cc(-c2nc3ccccc3c(C(=O)N[C@@H](CCSC)C(=O)O)c2)cc1,441.14787,[M+H]+,20.0,val,COc1ccc(-c2cc(C(=O)N[C@@H](CCSC)C(=O)O)c3ccccc3n2)cc1OC +492262,COc1c(OC)cc(-c2nc3ccccc3c(C(=O)N[C@@H](CCSC)C(=O)O)c2)cc1,441.14787,[M+H]+,45.0,val,COc1ccc(-c2cc(C(=O)N[C@@H](CCSC)C(=O)O)c3ccccc3n2)cc1OC +492263,COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)CCc3ccccc3)cc2)c1,439.13332,[M-H]-,20.0,val,COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)CCc3ccccc3)cc2)c1 +492264,COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)CCc3ccccc3)cc2)c1,439.13332,[M-H]-,20.0,val,COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)CCc3ccccc3)cc2)c1 +492265,COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)CCc3ccccc3)cc2)c1,439.13332,[M-H]-,45.0,val,COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)CCc3ccccc3)cc2)c1 +492266,COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)CCc3ccccc3)cc2)c1,439.13332,[M-H]-,60.0,val,COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)CCc3ccccc3)cc2)c1 +492267,COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)CCc3ccccc3)cc2)c1,439.13332,[M-H]-,45.0,val,COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)CCc3ccccc3)cc2)c1 +492268,COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)CCc3ccccc3)cc2)c1,439.13332,[M-H]-,60.0,val,COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)CCc3ccccc3)cc2)c1 +492269,COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)CCc3ccccc3)cc2)c1,475.10999,[M+Cl]-,20.0,val,COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)CCc3ccccc3)cc2)c1 +492270,COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)CCc3ccccc3)cc2)c1,475.10999,[M+Cl]-,20.0,val,COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)CCc3ccccc3)cc2)c1 +492271,COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)CCc3ccccc3)cc2)c1,475.10999,[M+Cl]-,60.0,val,COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)CCc3ccccc3)cc2)c1 +492272,COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)CCc3ccccc3)cc2)c1,475.10999,[M+Cl]-,60.0,val,COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)CCc3ccccc3)cc2)c1 +492273,COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)CCc3ccccc3)cc2)c1,485.1388,[M+FA]-,20.0,val,COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)CCc3ccccc3)cc2)c1 +492274,COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)CCc3ccccc3)cc2)c1,485.1388,[M+FA]-,20.0,val,COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)CCc3ccccc3)cc2)c1 +492275,COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)CCc3ccccc3)cc2)c1,485.1388,[M+FA]-,60.0,val,COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)CCc3ccccc3)cc2)c1 +492276,COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)CCc3ccccc3)cc2)c1,485.1388,[M+FA]-,15.0,val,COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)CCc3ccccc3)cc2)c1 +492277,COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)CCc3ccccc3)cc2)c1,485.1388,[M+FA]-,20.0,val,COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)CCc3ccccc3)cc2)c1 +492278,COc1ccc(-c2ccc(S(=O)(=O)N3CC(Oc4cc(C)n(C)c(=O)c4)C3)cc2)cc1,405.12675,[M+H-2H2O]+,20.0,val,COc1ccc(-c2ccc(S(=O)(=O)N3CC(Oc4cc(C)n(C)c(=O)c4)C3)cc2)cc1 +492279,COc1ccc(-c2ccc(S(=O)(=O)N3CC(Oc4cc(C)n(C)c(=O)c4)C3)cc2)cc1,405.12675,[M+H-2H2O]+,20.0,val,COc1ccc(-c2ccc(S(=O)(=O)N3CC(Oc4cc(C)n(C)c(=O)c4)C3)cc2)cc1 +492280,COc1ccc(-c2ccc(S(=O)(=O)N3CC(Oc4cc(C)n(C)c(=O)c4)C3)cc2)cc1,405.12675,[M+H-2H2O]+,60.0,val,COc1ccc(-c2ccc(S(=O)(=O)N3CC(Oc4cc(C)n(C)c(=O)c4)C3)cc2)cc1 +492281,COc1ccc(-c2ccc(S(=O)(=O)N3CC(Oc4cc(C)n(C)c(=O)c4)C3)cc2)cc1,405.12675,[M+H-2H2O]+,30.0,val,COc1ccc(-c2ccc(S(=O)(=O)N3CC(Oc4cc(C)n(C)c(=O)c4)C3)cc2)cc1 +492282,COc1ccc(-c2ccc(S(=O)(=O)N3CC(Oc4cc(C)n(C)c(=O)c4)C3)cc2)cc1,405.12675,[M+H-2H2O]+,20.0,val,COc1ccc(-c2ccc(S(=O)(=O)N3CC(Oc4cc(C)n(C)c(=O)c4)C3)cc2)cc1 +492283,COc1ccc(-c2ccc(S(=O)(=O)N3CC(Oc4cc(C)n(C)c(=O)c4)C3)cc2)cc1,405.12675,[M+H-2H2O]+,60.0,val,COc1ccc(-c2ccc(S(=O)(=O)N3CC(Oc4cc(C)n(C)c(=O)c4)C3)cc2)cc1 +492284,COc1ccc(-c2ccc(S(=O)(=O)N3CC(Oc4cc(C)n(C)c(=O)c4)C3)cc2)cc1,405.12675,[M+H-2H2O]+,30.0,val,COc1ccc(-c2ccc(S(=O)(=O)N3CC(Oc4cc(C)n(C)c(=O)c4)C3)cc2)cc1 +492285,COc1ccc(-c2ccc(S(=O)(=O)N3CC(Oc4cc(C)n(C)c(=O)c4)C3)cc2)cc1,405.12675,[M+H-2H2O]+,20.0,val,COc1ccc(-c2ccc(S(=O)(=O)N3CC(Oc4cc(C)n(C)c(=O)c4)C3)cc2)cc1 +492286,COc1ccc(-c2ccc(S(=O)(=O)N3CC(Oc4cc(C)n(C)c(=O)c4)C3)cc2)cc1,441.14787,[M+H]+,20.0,val,COc1ccc(-c2ccc(S(=O)(=O)N3CC(Oc4cc(C)n(C)c(=O)c4)C3)cc2)cc1 +492287,COc1ccc(-c2ccc(S(=O)(=O)N3CC(Oc4cc(C)n(C)c(=O)c4)C3)cc2)cc1,441.14787,[M+H]+,20.0,val,COc1ccc(-c2ccc(S(=O)(=O)N3CC(Oc4cc(C)n(C)c(=O)c4)C3)cc2)cc1 +492288,COc1ccc(-c2ccc(S(=O)(=O)N3CC(Oc4cc(C)n(C)c(=O)c4)C3)cc2)cc1,441.14787,[M+H]+,60.0,val,COc1ccc(-c2ccc(S(=O)(=O)N3CC(Oc4cc(C)n(C)c(=O)c4)C3)cc2)cc1 +492289,COc1ccc(-c2ccc(S(=O)(=O)N3CC(Oc4cc(C)n(C)c(=O)c4)C3)cc2)cc1,441.14787,[M+H]+,30.0,val,COc1ccc(-c2ccc(S(=O)(=O)N3CC(Oc4cc(C)n(C)c(=O)c4)C3)cc2)cc1 +492290,COc1ccc(-c2ccc(S(=O)(=O)N3CC(Oc4cc(C)n(C)c(=O)c4)C3)cc2)cc1,441.14787,[M+H]+,20.0,val,COc1ccc(-c2ccc(S(=O)(=O)N3CC(Oc4cc(C)n(C)c(=O)c4)C3)cc2)cc1 +492291,COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)CCc3ccccc3)cc2)c1,441.14787,[M+H]+,20.0,val,COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)CCc3ccccc3)cc2)c1 +492292,COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)CCc3ccccc3)cc2)c1,441.14787,[M+H]+,20.0,val,COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)CCc3ccccc3)cc2)c1 +492293,COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)CCc3ccccc3)cc2)c1,441.14787,[M+H]+,60.0,val,COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)CCc3ccccc3)cc2)c1 +492294,COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)CCc3ccccc3)cc2)c1,441.14787,[M+H]+,15.0,val,COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)CCc3ccccc3)cc2)c1 +492295,COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)CCc3ccccc3)cc2)c1,441.14787,[M+H]+,20.0,val,COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)CCc3ccccc3)cc2)c1 +492296,Cc1ccccc1NC(S)=NCCOc1ccccc1Cc1ccccc1,375.15366,[M-H]-,20.0,val,Cc1ccccc1NC(S)=NCCOc1ccccc1Cc1ccccc1 +492297,Cc1ccccc1NC(S)=NCCOc1ccccc1Cc1ccccc1,375.15366,[M-H]-,20.0,val,Cc1ccccc1NC(S)=NCCOc1ccccc1Cc1ccccc1 +492298,Cc1ccccc1NC(S)=NCCOc1ccccc1Cc1ccccc1,375.15366,[M-H]-,60.0,val,Cc1ccccc1NC(S)=NCCOc1ccccc1Cc1ccccc1 +492299,Cc1ccccc1NC(S)=NCCOc1ccccc1Cc1ccccc1,375.15366,[M-H]-,15.0,val,Cc1ccccc1NC(S)=NCCOc1ccccc1Cc1ccccc1 +492300,Cc1ccccc1NC(S)=NCCOc1ccccc1Cc1ccccc1,375.15366,[M-H]-,20.0,val,Cc1ccccc1NC(S)=NCCOc1ccccc1Cc1ccccc1 +492301,Cc1ccccc1NC(S)=NCCOc1ccccc1Cc1ccccc1,411.13034,[M+Cl]-,20.0,val,Cc1ccccc1NC(S)=NCCOc1ccccc1Cc1ccccc1 +492302,Cc1ccccc1NC(S)=NCCOc1ccccc1Cc1ccccc1,411.13034,[M+Cl]-,20.0,val,Cc1ccccc1NC(S)=NCCOc1ccccc1Cc1ccccc1 +492303,Cc1ccccc1NC(S)=NCCOc1ccccc1Cc1ccccc1,411.13034,[M+Cl]-,60.0,val,Cc1ccccc1NC(S)=NCCOc1ccccc1Cc1ccccc1 +492304,Cc1ccccc1NC(S)=NCCOc1ccccc1Cc1ccccc1,411.13034,[M+Cl]-,15.0,val,Cc1ccccc1NC(S)=NCCOc1ccccc1Cc1ccccc1 +492305,Cc1ccccc1NC(S)=NCCOc1ccccc1Cc1ccccc1,411.13034,[M+Cl]-,20.0,val,Cc1ccccc1NC(S)=NCCOc1ccccc1Cc1ccccc1 +492306,Cc1ccccc1NC(S)=NCCOc1ccccc1Cc1ccccc1,421.15914,[M+FA]-,20.0,val,Cc1ccccc1NC(S)=NCCOc1ccccc1Cc1ccccc1 +492307,Cc1ccccc1NC(S)=NCCOc1ccccc1Cc1ccccc1,421.15914,[M+FA]-,20.0,val,Cc1ccccc1NC(S)=NCCOc1ccccc1Cc1ccccc1 +492308,Cc1ccccc1NC(S)=NCCOc1ccccc1Cc1ccccc1,421.15914,[M+FA]-,60.0,val,Cc1ccccc1NC(S)=NCCOc1ccccc1Cc1ccccc1 +492309,Cc1ccccc1NC(S)=NCCOc1ccccc1Cc1ccccc1,421.15914,[M+FA]-,15.0,val,Cc1ccccc1NC(S)=NCCOc1ccccc1Cc1ccccc1 +492310,Cc1ccccc1NC(S)=NCCOc1ccccc1Cc1ccccc1,421.15914,[M+FA]-,20.0,val,Cc1ccccc1NC(S)=NCCOc1ccccc1Cc1ccccc1 +492311,Cc1ccccc1NC(S)=NCCOc1ccccc1Cc1ccccc1,377.16821,[M+H]+,20.0,val,Cc1ccccc1NC(S)=NCCOc1ccccc1Cc1ccccc1 +492312,Cc1ccccc1NC(S)=NCCOc1ccccc1Cc1ccccc1,377.16821,[M+H]+,20.0,val,Cc1ccccc1NC(S)=NCCOc1ccccc1Cc1ccccc1 +492313,Cc1ccccc1NC(S)=NCCOc1ccccc1Cc1ccccc1,377.16821,[M+H]+,60.0,val,Cc1ccccc1NC(S)=NCCOc1ccccc1Cc1ccccc1 +492314,Cc1ccccc1NC(S)=NCCOc1ccccc1Cc1ccccc1,377.16821,[M+H]+,30.0,val,Cc1ccccc1NC(S)=NCCOc1ccccc1Cc1ccccc1 +492315,Cc1ccccc1NC(S)=NCCOc1ccccc1Cc1ccccc1,377.16821,[M+H]+,20.0,val,Cc1ccccc1NC(S)=NCCOc1ccccc1Cc1ccccc1 +492316,CC(C)Oc1c(C#N)cc(-c2nc(-c3c4CC[C@H](NCCO)c4ccc3)no2)cc1,405.19212,[M+H]+,20.0,val,CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@@H]4NCCO)no2)cc1C#N +492317,CC(C)Oc1c(C#N)cc(-c2nc(-c3c4CC[C@H](NCCO)c4ccc3)no2)cc1,405.19212,[M+H]+,20.0,val,CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@@H]4NCCO)no2)cc1C#N +492318,CC(C)Oc1c(C#N)cc(-c2nc(-c3c4CC[C@H](NCCO)c4ccc3)no2)cc1,405.19212,[M+H]+,60.0,val,CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@@H]4NCCO)no2)cc1C#N +492319,CC(C)Oc1c(C#N)cc(-c2nc(-c3c4CC[C@H](NCCO)c4ccc3)no2)cc1,405.19212,[M+H]+,15.0,val,CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@@H]4NCCO)no2)cc1C#N +492320,CC(C)Oc1c(C#N)cc(-c2nc(-c3c4CC[C@H](NCCO)c4ccc3)no2)cc1,405.19212,[M+H]+,20.0,val,CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@@H]4NCCO)no2)cc1C#N +492321,CC(C)Oc1c(C#N)cc(-c2nc(-c3c4CC[C@H](NCCO)c4ccc3)no2)cc1,405.19212,[M+H]+,60.0,val,CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@@H]4NCCO)no2)cc1C#N +492322,CC(C)Oc1c(C#N)cc(-c2nc(-c3c4CC[C@H](NCCO)c4ccc3)no2)cc1,405.19212,[M+H]+,15.0,val,CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@@H]4NCCO)no2)cc1C#N +492323,CC(C)Oc1c(C#N)cc(-c2nc(-c3c4CC[C@H](NCCO)c4ccc3)no2)cc1,405.19212,[M+H]+,20.0,val,CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@@H]4NCCO)no2)cc1C#N +492324,CC(C)Oc1c(C#N)cc(-c2nc(-c3c4CC[C@H](NCCO)c4ccc3)no2)cc1,405.19212,[M+H]+,20.0,val,CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@@H]4NCCO)no2)cc1C#N +492325,CC(C)Oc1c(C#N)cc(-c2nc(-c3c4CC[C@H](NCCO)c4ccc3)no2)cc1,405.19212,[M+H]+,20.0,val,CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@@H]4NCCO)no2)cc1C#N +492326,CC(C)Oc1c(C#N)cc(-c2nc(-c3c4CC[C@H](NCCO)c4ccc3)no2)cc1,405.19212,[M+H]+,60.0,val,CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@@H]4NCCO)no2)cc1C#N +492327,CC(C)Oc1c(C#N)cc(-c2nc(-c3c4CC[C@H](NCCO)c4ccc3)no2)cc1,405.19212,[M+H]+,15.0,val,CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@@H]4NCCO)no2)cc1C#N +492328,CC(C)Oc1c(C#N)cc(-c2nc(-c3c4CC[C@H](NCCO)c4ccc3)no2)cc1,405.19212,[M+H]+,20.0,val,CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@@H]4NCCO)no2)cc1C#N +492329,CC(C)Oc1c(C#N)cc(-c2nc(-c3c4CC[C@H](NCCO)c4ccc3)no2)cc1,405.19212,[M+H]+,60.0,val,CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@@H]4NCCO)no2)cc1C#N +492330,CC(C)Oc1c(C#N)cc(-c2nc(-c3c4CC[C@H](NCCO)c4ccc3)no2)cc1,405.19212,[M+H]+,15.0,val,CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@@H]4NCCO)no2)cc1C#N +492331,CC(C)Oc1c(C#N)cc(-c2nc(-c3c4CC[C@H](NCCO)c4ccc3)no2)cc1,405.19212,[M+H]+,20.0,val,CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@@H]4NCCO)no2)cc1C#N +492332,CCOc1c(OCC)cc(Cc2nc(-c3cccc(-c4ccnn4C)c3)no2)cc1,405.19212,[M+H]+,30.0,val,CCOc1ccc(Cc2nc(-c3cccc(-c4ccnn4C)c3)no2)cc1OCC +492333,CCOc1c(OCC)cc(Cc2nc(-c3cccc(-c4ccnn4C)c3)no2)cc1,405.19212,[M+H]+,30.0,val,CCOc1ccc(Cc2nc(-c3cccc(-c4ccnn4C)c3)no2)cc1OCC +492334,CCOc1c(OCC)cc(Cc2nc(-c3cccc(-c4ccnn4C)c3)no2)cc1,405.19212,[M+H]+,20.0,val,CCOc1ccc(Cc2nc(-c3cccc(-c4ccnn4C)c3)no2)cc1OCC +492335,CCOc1c(OCC)cc(Cc2nc(-c3cccc(-c4ccnn4C)c3)no2)cc1,405.19212,[M+H]+,60.0,val,CCOc1ccc(Cc2nc(-c3cccc(-c4ccnn4C)c3)no2)cc1OCC +492336,CCOc1c(OCC)cc(Cc2nc(-c3cccc(-c4ccnn4C)c3)no2)cc1,405.19212,[M+H]+,30.0,val,CCOc1ccc(Cc2nc(-c3cccc(-c4ccnn4C)c3)no2)cc1OCC +492337,CC1CCN(c2ccc(-c3noc(CN4C(=O)COc5ccccc54)n3)cc2)CC1,405.19212,[M+H]+,20.0,val,CC1CCN(c2ccc(-c3noc(CN4C(=O)COc5ccccc54)n3)cc2)CC1 +492338,CC1CCN(c2ccc(-c3noc(CN4C(=O)COc5ccccc54)n3)cc2)CC1,405.19212,[M+H]+,20.0,val,CC1CCN(c2ccc(-c3noc(CN4C(=O)COc5ccccc54)n3)cc2)CC1 +492339,CC1CCN(c2ccc(-c3noc(CN4C(=O)COc5ccccc54)n3)cc2)CC1,405.19212,[M+H]+,60.0,val,CC1CCN(c2ccc(-c3noc(CN4C(=O)COc5ccccc54)n3)cc2)CC1 +492340,CC1CCN(c2ccc(-c3noc(CN4C(=O)COc5ccccc54)n3)cc2)CC1,405.19212,[M+H]+,20.0,val,CC1CCN(c2ccc(-c3noc(CN4C(=O)COc5ccccc54)n3)cc2)CC1 +492341,CC1CCN(c2ccc(-c3noc(CN4C(=O)COc5ccccc54)n3)cc2)CC1,405.19212,[M+H]+,60.0,val,CC1CCN(c2ccc(-c3noc(CN4C(=O)COc5ccccc54)n3)cc2)CC1 +492342,CC1CCN(c2ccc(-c3noc(CN4C(=O)COc5ccccc54)n3)cc2)CC1,405.19212,[M+H]+,20.0,val,CC1CCN(c2ccc(-c3noc(CN4C(=O)COc5ccccc54)n3)cc2)CC1 +492343,COc1c(-c2cnco2)ccc(NC(=O)Nc2cccc(CNC(=O)O[C@H]3CCOC3)c2)c1,451.16231,[M-H]-,20.0,val,COc1cc(NC(=O)Nc2cccc(CNC(=O)O[C@H]3CCOC3)c2)ccc1-c1cnco1 +492344,COc1c(-c2cnco2)ccc(NC(=O)Nc2cccc(CNC(=O)O[C@H]3CCOC3)c2)c1,451.16231,[M-H]-,20.0,val,COc1cc(NC(=O)Nc2cccc(CNC(=O)O[C@H]3CCOC3)c2)ccc1-c1cnco1 +492345,COc1c(-c2cnco2)ccc(NC(=O)Nc2cccc(CNC(=O)O[C@H]3CCOC3)c2)c1,451.16231,[M-H]-,60.0,val,COc1cc(NC(=O)Nc2cccc(CNC(=O)O[C@H]3CCOC3)c2)ccc1-c1cnco1 +492346,COc1c(-c2cnco2)ccc(NC(=O)Nc2cccc(CNC(=O)O[C@H]3CCOC3)c2)c1,451.16231,[M-H]-,15.0,val,COc1cc(NC(=O)Nc2cccc(CNC(=O)O[C@H]3CCOC3)c2)ccc1-c1cnco1 +492347,COc1c(-c2cnco2)ccc(NC(=O)Nc2cccc(CNC(=O)O[C@H]3CCOC3)c2)c1,451.16231,[M-H]-,20.0,val,COc1cc(NC(=O)Nc2cccc(CNC(=O)O[C@H]3CCOC3)c2)ccc1-c1cnco1 +492348,COc1c(-c2cnco2)ccc(NC(=O)Nc2cccc(CNC(=O)O[C@H]3CCOC3)c2)c1,487.13898,[M+Cl]-,15.0,val,COc1cc(NC(=O)Nc2cccc(CNC(=O)O[C@H]3CCOC3)c2)ccc1-c1cnco1 +492349,COc1c(-c2cnco2)ccc(NC(=O)Nc2cccc(CNC(=O)O[C@H]3CCOC3)c2)c1,487.13898,[M+Cl]-,15.0,val,COc1cc(NC(=O)Nc2cccc(CNC(=O)O[C@H]3CCOC3)c2)ccc1-c1cnco1 +492350,COc1c(-c2cnco2)ccc(NC(=O)Nc2cccc(CNC(=O)O[C@H]3CCOC3)c2)c1,487.13898,[M+Cl]-,20.0,val,COc1cc(NC(=O)Nc2cccc(CNC(=O)O[C@H]3CCOC3)c2)ccc1-c1cnco1 +492351,COc1c(-c2cnco2)ccc(NC(=O)Nc2cccc(CNC(=O)O[C@H]3CCOC3)c2)c1,487.13898,[M+Cl]-,15.0,val,COc1cc(NC(=O)Nc2cccc(CNC(=O)O[C@H]3CCOC3)c2)ccc1-c1cnco1 +492352,COc1c(-c2cnco2)ccc(NC(=O)Nc2cccc(CNC(=O)O[C@H]3CCOC3)c2)c1,497.16779,[M+FA]-,20.0,val,COc1cc(NC(=O)Nc2cccc(CNC(=O)O[C@H]3CCOC3)c2)ccc1-c1cnco1 +492353,COc1c(-c2cnco2)ccc(NC(=O)Nc2cccc(CNC(=O)O[C@H]3CCOC3)c2)c1,497.16779,[M+FA]-,20.0,val,COc1cc(NC(=O)Nc2cccc(CNC(=O)O[C@H]3CCOC3)c2)ccc1-c1cnco1 +492354,COc1c(-c2cnco2)ccc(NC(=O)Nc2cccc(CNC(=O)O[C@H]3CCOC3)c2)c1,497.16779,[M+FA]-,60.0,val,COc1cc(NC(=O)Nc2cccc(CNC(=O)O[C@H]3CCOC3)c2)ccc1-c1cnco1 +492355,COc1c(-c2cnco2)ccc(NC(=O)Nc2cccc(CNC(=O)O[C@H]3CCOC3)c2)c1,497.16779,[M+FA]-,15.0,val,COc1cc(NC(=O)Nc2cccc(CNC(=O)O[C@H]3CCOC3)c2)ccc1-c1cnco1 +492356,COc1c(-c2cnco2)ccc(NC(=O)Nc2cccc(CNC(=O)O[C@H]3CCOC3)c2)c1,497.16779,[M+FA]-,20.0,val,COc1cc(NC(=O)Nc2cccc(CNC(=O)O[C@H]3CCOC3)c2)ccc1-c1cnco1 +492357,COc1c(-c2cnco2)ccc(NC(=O)Nc2cccc(CNC(=O)O[C@H]3CCOC3)c2)c1,497.16779,[M+FA]-,60.0,val,COc1cc(NC(=O)Nc2cccc(CNC(=O)O[C@H]3CCOC3)c2)ccc1-c1cnco1 +492358,COc1c(-c2cnco2)ccc(NC(=O)Nc2cccc(CNC(=O)O[C@H]3CCOC3)c2)c1,497.16779,[M+FA]-,15.0,val,COc1cc(NC(=O)Nc2cccc(CNC(=O)O[C@H]3CCOC3)c2)ccc1-c1cnco1 +492359,COc1c(-c2cnco2)ccc(NC(=O)Nc2cccc(CNC(=O)O[C@H]3CCOC3)c2)c1,497.16779,[M+FA]-,20.0,val,COc1cc(NC(=O)Nc2cccc(CNC(=O)O[C@H]3CCOC3)c2)ccc1-c1cnco1 +492360,COc1c(-c2cnco2)ccc(NC(=O)Nc2cccc(CNC(=O)O[C@H]3CCOC3)c2)c1,453.17686,[M+H]+,20.0,val,COc1cc(NC(=O)Nc2cccc(CNC(=O)O[C@H]3CCOC3)c2)ccc1-c1cnco1 +492361,COc1c(-c2cnco2)ccc(NC(=O)Nc2cccc(CNC(=O)O[C@H]3CCOC3)c2)c1,453.17686,[M+H]+,20.0,val,COc1cc(NC(=O)Nc2cccc(CNC(=O)O[C@H]3CCOC3)c2)ccc1-c1cnco1 +492362,COc1c(-c2cnco2)ccc(NC(=O)Nc2cccc(CNC(=O)O[C@H]3CCOC3)c2)c1,453.17686,[M+H]+,60.0,val,COc1cc(NC(=O)Nc2cccc(CNC(=O)O[C@H]3CCOC3)c2)ccc1-c1cnco1 +492363,COc1c(-c2cnco2)ccc(NC(=O)Nc2cccc(CNC(=O)O[C@H]3CCOC3)c2)c1,453.17686,[M+H]+,15.0,val,COc1cc(NC(=O)Nc2cccc(CNC(=O)O[C@H]3CCOC3)c2)ccc1-c1cnco1 +492364,COc1c(-c2cnco2)ccc(NC(=O)Nc2cccc(CNC(=O)O[C@H]3CCOC3)c2)c1,453.17686,[M+H]+,20.0,val,COc1cc(NC(=O)Nc2cccc(CNC(=O)O[C@H]3CCOC3)c2)ccc1-c1cnco1 +492365,Cc1c(CN2CCN(C)CC2)cc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1,414.14983,[M+H]+,15.0,val,Cc1c(CN2CCN(C)CC2)cc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1 +492366,Cc1c(CN2CCN(C)CC2)cc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1,414.14983,[M+H]+,15.0,val,Cc1c(CN2CCN(C)CC2)cc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1 +492367,Cc1c(CN2CCN(C)CC2)cc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1,414.14983,[M+H]+,20.0,val,Cc1c(CN2CCN(C)CC2)cc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1 +492368,Cc1c(CN2CCN(C)CC2)cc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1,414.14983,[M+H]+,60.0,val,Cc1c(CN2CCN(C)CC2)cc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1 +492369,Cc1c(CN2CCN(C)CC2)cc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1,414.14983,[M+H]+,15.0,val,Cc1c(CN2CCN(C)CC2)cc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1 +492370,CC(C)NC(=O)N1CC[C@H](N=C2Nc3c(ccc(F)c3)N(CC(F)F)c3c2cc(Cl)cc3)C1,478.1627,[M-H]-,20.0,val,CC(C)NC(=O)N1CC[C@H](N=C2Nc3cc(F)ccc3N(CC(F)F)c3ccc(Cl)cc32)C1 +492371,CC(C)NC(=O)N1CC[C@H](N=C2Nc3c(ccc(F)c3)N(CC(F)F)c3c2cc(Cl)cc3)C1,478.1627,[M-H]-,20.0,val,CC(C)NC(=O)N1CC[C@H](N=C2Nc3cc(F)ccc3N(CC(F)F)c3ccc(Cl)cc32)C1 +492372,CC(C)NC(=O)N1CC[C@H](N=C2Nc3c(ccc(F)c3)N(CC(F)F)c3c2cc(Cl)cc3)C1,478.1627,[M-H]-,60.0,val,CC(C)NC(=O)N1CC[C@H](N=C2Nc3cc(F)ccc3N(CC(F)F)c3ccc(Cl)cc32)C1 +492373,CC(C)NC(=O)N1CC[C@H](N=C2Nc3c(ccc(F)c3)N(CC(F)F)c3c2cc(Cl)cc3)C1,478.1627,[M-H]-,30.0,val,CC(C)NC(=O)N1CC[C@H](N=C2Nc3cc(F)ccc3N(CC(F)F)c3ccc(Cl)cc32)C1 +492374,CC(C)NC(=O)N1CC[C@H](N=C2Nc3c(ccc(F)c3)N(CC(F)F)c3c2cc(Cl)cc3)C1,478.1627,[M-H]-,20.0,val,CC(C)NC(=O)N1CC[C@H](N=C2Nc3cc(F)ccc3N(CC(F)F)c3ccc(Cl)cc32)C1 +492375,CC(C)NC(=O)N1CC[C@H](N=C2Nc3c(ccc(F)c3)N(CC(F)F)c3c2cc(Cl)cc3)C1,514.13937,[M+Cl]-,20.0,val,CC(C)NC(=O)N1CC[C@H](N=C2Nc3cc(F)ccc3N(CC(F)F)c3ccc(Cl)cc32)C1 +492376,CC(C)NC(=O)N1CC[C@H](N=C2Nc3c(ccc(F)c3)N(CC(F)F)c3c2cc(Cl)cc3)C1,514.13937,[M+Cl]-,20.0,val,CC(C)NC(=O)N1CC[C@H](N=C2Nc3cc(F)ccc3N(CC(F)F)c3ccc(Cl)cc32)C1 +492377,CC(C)NC(=O)N1CC[C@H](N=C2Nc3c(ccc(F)c3)N(CC(F)F)c3c2cc(Cl)cc3)C1,514.13937,[M+Cl]-,60.0,val,CC(C)NC(=O)N1CC[C@H](N=C2Nc3cc(F)ccc3N(CC(F)F)c3ccc(Cl)cc32)C1 +492378,CC(C)NC(=O)N1CC[C@H](N=C2Nc3c(ccc(F)c3)N(CC(F)F)c3c2cc(Cl)cc3)C1,514.13937,[M+Cl]-,15.0,val,CC(C)NC(=O)N1CC[C@H](N=C2Nc3cc(F)ccc3N(CC(F)F)c3ccc(Cl)cc32)C1 +492379,CC(C)NC(=O)N1CC[C@H](N=C2Nc3c(ccc(F)c3)N(CC(F)F)c3c2cc(Cl)cc3)C1,514.13937,[M+Cl]-,20.0,val,CC(C)NC(=O)N1CC[C@H](N=C2Nc3cc(F)ccc3N(CC(F)F)c3ccc(Cl)cc32)C1 +492380,CC(C)NC(=O)N1CC[C@H](N=C2Nc3c(ccc(F)c3)N(CC(F)F)c3c2cc(Cl)cc3)C1,524.16818,[M+FA]-,20.0,val,CC(C)NC(=O)N1CC[C@H](N=C2Nc3cc(F)ccc3N(CC(F)F)c3ccc(Cl)cc32)C1 +492381,CC(C)NC(=O)N1CC[C@H](N=C2Nc3c(ccc(F)c3)N(CC(F)F)c3c2cc(Cl)cc3)C1,524.16818,[M+FA]-,20.0,val,CC(C)NC(=O)N1CC[C@H](N=C2Nc3cc(F)ccc3N(CC(F)F)c3ccc(Cl)cc32)C1 +492382,CC(C)NC(=O)N1CC[C@H](N=C2Nc3c(ccc(F)c3)N(CC(F)F)c3c2cc(Cl)cc3)C1,524.16818,[M+FA]-,60.0,val,CC(C)NC(=O)N1CC[C@H](N=C2Nc3cc(F)ccc3N(CC(F)F)c3ccc(Cl)cc32)C1 +492383,CC(C)NC(=O)N1CC[C@H](N=C2Nc3c(ccc(F)c3)N(CC(F)F)c3c2cc(Cl)cc3)C1,524.16818,[M+FA]-,15.0,val,CC(C)NC(=O)N1CC[C@H](N=C2Nc3cc(F)ccc3N(CC(F)F)c3ccc(Cl)cc32)C1 +492384,CC(C)NC(=O)N1CC[C@H](N=C2Nc3c(ccc(F)c3)N(CC(F)F)c3c2cc(Cl)cc3)C1,524.16818,[M+FA]-,20.0,val,CC(C)NC(=O)N1CC[C@H](N=C2Nc3cc(F)ccc3N(CC(F)F)c3ccc(Cl)cc32)C1 +492385,CC(C)NC(=O)N1CC[C@H](N=C2Nc3c(ccc(F)c3)N(CC(F)F)c3c2cc(Cl)cc3)C1,480.17725,[M+H]+,20.0,val,CC(C)NC(=O)N1CC[C@H](N=C2Nc3cc(F)ccc3N(CC(F)F)c3ccc(Cl)cc32)C1 +492386,CC(C)NC(=O)N1CC[C@H](N=C2Nc3c(ccc(F)c3)N(CC(F)F)c3c2cc(Cl)cc3)C1,480.17725,[M+H]+,20.0,val,CC(C)NC(=O)N1CC[C@H](N=C2Nc3cc(F)ccc3N(CC(F)F)c3ccc(Cl)cc32)C1 +492387,CC(C)NC(=O)N1CC[C@H](N=C2Nc3c(ccc(F)c3)N(CC(F)F)c3c2cc(Cl)cc3)C1,480.17725,[M+H]+,60.0,val,CC(C)NC(=O)N1CC[C@H](N=C2Nc3cc(F)ccc3N(CC(F)F)c3ccc(Cl)cc32)C1 +492388,CC(C)NC(=O)N1CC[C@H](N=C2Nc3c(ccc(F)c3)N(CC(F)F)c3c2cc(Cl)cc3)C1,480.17725,[M+H]+,30.0,val,CC(C)NC(=O)N1CC[C@H](N=C2Nc3cc(F)ccc3N(CC(F)F)c3ccc(Cl)cc32)C1 +492389,CC(C)NC(=O)N1CC[C@H](N=C2Nc3c(ccc(F)c3)N(CC(F)F)c3c2cc(Cl)cc3)C1,480.17725,[M+H]+,20.0,val,CC(C)NC(=O)N1CC[C@H](N=C2Nc3cc(F)ccc3N(CC(F)F)c3ccc(Cl)cc32)C1 +492390,CC(C)NC(=O)N1CC[C@H](N=C2Nc3c(ccc(F)c3)N(CC(F)F)c3c2cc(Cl)cc3)C1,480.17725,[M+H]+,60.0,val,CC(C)NC(=O)N1CC[C@H](N=C2Nc3cc(F)ccc3N(CC(F)F)c3ccc(Cl)cc32)C1 +492391,CC(C)NC(=O)N1CC[C@H](N=C2Nc3c(ccc(F)c3)N(CC(F)F)c3c2cc(Cl)cc3)C1,480.17725,[M+H]+,30.0,val,CC(C)NC(=O)N1CC[C@H](N=C2Nc3cc(F)ccc3N(CC(F)F)c3ccc(Cl)cc32)C1 +492392,CC(C)NC(=O)N1CC[C@H](N=C2Nc3c(ccc(F)c3)N(CC(F)F)c3c2cc(Cl)cc3)C1,480.17725,[M+H]+,20.0,val,CC(C)NC(=O)N1CC[C@H](N=C2Nc3cc(F)ccc3N(CC(F)F)c3ccc(Cl)cc32)C1 +492393,CC(=O)NCC(=O)N1[C@@H]2CC[C@H]1c1c2cc(Nc2ncc(C(F)(F)F)c(NC3CCC3)n2)cc1,473.19183,[M-H]-,20.0,val,CC(=O)NCC(=O)N1[C@@H]2CC[C@H]1c1ccc(Nc3ncc(C(F)(F)F)c(NC4CCC4)n3)cc12 +492394,CC(=O)NCC(=O)N1[C@@H]2CC[C@H]1c1c2cc(Nc2ncc(C(F)(F)F)c(NC3CCC3)n2)cc1,473.19183,[M-H]-,20.0,val,CC(=O)NCC(=O)N1[C@@H]2CC[C@H]1c1ccc(Nc3ncc(C(F)(F)F)c(NC4CCC4)n3)cc12 +492395,CC(=O)NCC(=O)N1[C@@H]2CC[C@H]1c1c2cc(Nc2ncc(C(F)(F)F)c(NC3CCC3)n2)cc1,473.19183,[M-H]-,30.0,val,CC(=O)NCC(=O)N1[C@@H]2CC[C@H]1c1ccc(Nc3ncc(C(F)(F)F)c(NC4CCC4)n3)cc12 +492396,CC(=O)NCC(=O)N1[C@@H]2CC[C@H]1c1c2cc(Nc2ncc(C(F)(F)F)c(NC3CCC3)n2)cc1,473.19183,[M-H]-,60.0,val,CC(=O)NCC(=O)N1[C@@H]2CC[C@H]1c1ccc(Nc3ncc(C(F)(F)F)c(NC4CCC4)n3)cc12 +492397,CC(=O)NCC(=O)N1[C@@H]2CC[C@H]1c1c2cc(Nc2ncc(C(F)(F)F)c(NC3CCC3)n2)cc1,473.19183,[M-H]-,20.0,val,CC(=O)NCC(=O)N1[C@@H]2CC[C@H]1c1ccc(Nc3ncc(C(F)(F)F)c(NC4CCC4)n3)cc12 +492398,CC(=O)NCC(=O)N1[C@@H]2CC[C@H]1c1c2cc(Nc2ncc(C(F)(F)F)c(NC3CCC3)n2)cc1,519.19731,[M+FA]-,20.0,val,CC(=O)NCC(=O)N1[C@@H]2CC[C@H]1c1ccc(Nc3ncc(C(F)(F)F)c(NC4CCC4)n3)cc12 +492399,CC(=O)NCC(=O)N1[C@@H]2CC[C@H]1c1c2cc(Nc2ncc(C(F)(F)F)c(NC3CCC3)n2)cc1,519.19731,[M+FA]-,20.0,val,CC(=O)NCC(=O)N1[C@@H]2CC[C@H]1c1ccc(Nc3ncc(C(F)(F)F)c(NC4CCC4)n3)cc12 +492400,CC(=O)NCC(=O)N1[C@@H]2CC[C@H]1c1c2cc(Nc2ncc(C(F)(F)F)c(NC3CCC3)n2)cc1,519.19731,[M+FA]-,60.0,val,CC(=O)NCC(=O)N1[C@@H]2CC[C@H]1c1ccc(Nc3ncc(C(F)(F)F)c(NC4CCC4)n3)cc12 +492401,CC(=O)NCC(=O)N1[C@@H]2CC[C@H]1c1c2cc(Nc2ncc(C(F)(F)F)c(NC3CCC3)n2)cc1,519.19731,[M+FA]-,15.0,val,CC(=O)NCC(=O)N1[C@@H]2CC[C@H]1c1ccc(Nc3ncc(C(F)(F)F)c(NC4CCC4)n3)cc12 +492402,CC(=O)NCC(=O)N1[C@@H]2CC[C@H]1c1c2cc(Nc2ncc(C(F)(F)F)c(NC3CCC3)n2)cc1,519.19731,[M+FA]-,20.0,val,CC(=O)NCC(=O)N1[C@@H]2CC[C@H]1c1ccc(Nc3ncc(C(F)(F)F)c(NC4CCC4)n3)cc12 +492403,CC(=O)NCC(=O)N1[C@@H]2CC[C@H]1c1c2cc(Nc2ncc(C(F)(F)F)c(NC3CCC3)n2)cc1,475.20639,[M+H]+,20.0,val,CC(=O)NCC(=O)N1[C@@H]2CC[C@H]1c1ccc(Nc3ncc(C(F)(F)F)c(NC4CCC4)n3)cc12 +492404,CC(=O)NCC(=O)N1[C@@H]2CC[C@H]1c1c2cc(Nc2ncc(C(F)(F)F)c(NC3CCC3)n2)cc1,475.20639,[M+H]+,20.0,val,CC(=O)NCC(=O)N1[C@@H]2CC[C@H]1c1ccc(Nc3ncc(C(F)(F)F)c(NC4CCC4)n3)cc12 +492405,CC(=O)NCC(=O)N1[C@@H]2CC[C@H]1c1c2cc(Nc2ncc(C(F)(F)F)c(NC3CCC3)n2)cc1,475.20639,[M+H]+,60.0,val,CC(=O)NCC(=O)N1[C@@H]2CC[C@H]1c1ccc(Nc3ncc(C(F)(F)F)c(NC4CCC4)n3)cc12 +492406,CC(=O)NCC(=O)N1[C@@H]2CC[C@H]1c1c2cc(Nc2ncc(C(F)(F)F)c(NC3CCC3)n2)cc1,475.20639,[M+H]+,30.0,val,CC(=O)NCC(=O)N1[C@@H]2CC[C@H]1c1ccc(Nc3ncc(C(F)(F)F)c(NC4CCC4)n3)cc12 +492407,CC(=O)NCC(=O)N1[C@@H]2CC[C@H]1c1c2cc(Nc2ncc(C(F)(F)F)c(NC3CCC3)n2)cc1,475.20639,[M+H]+,20.0,val,CC(=O)NCC(=O)N1[C@@H]2CC[C@H]1c1ccc(Nc3ncc(C(F)(F)F)c(NC4CCC4)n3)cc12 +492408,CC(=O)NCC(=O)N1[C@@H]2CC[C@H]1c1c2cc(Nc2ncc(C(F)(F)F)c(NC3CCC3)n2)cc1,475.20639,[M+H]+,60.0,val,CC(=O)NCC(=O)N1[C@@H]2CC[C@H]1c1ccc(Nc3ncc(C(F)(F)F)c(NC4CCC4)n3)cc12 +492409,CC(=O)NCC(=O)N1[C@@H]2CC[C@H]1c1c2cc(Nc2ncc(C(F)(F)F)c(NC3CCC3)n2)cc1,475.20639,[M+H]+,30.0,val,CC(=O)NCC(=O)N1[C@@H]2CC[C@H]1c1ccc(Nc3ncc(C(F)(F)F)c(NC4CCC4)n3)cc12 +492410,CC(=O)NCC(=O)N1[C@@H]2CC[C@H]1c1c2cc(Nc2ncc(C(F)(F)F)c(NC3CCC3)n2)cc1,475.20639,[M+H]+,20.0,val,CC(=O)NCC(=O)N1[C@@H]2CC[C@H]1c1ccc(Nc3ncc(C(F)(F)F)c(NC4CCC4)n3)cc12 +492411,CCCn1cc(-c2ccncc2)cc1C(=O)N1CCN(c2ccc(F)cc2)CC1,393.20852,[M+H]+,20.0,val,CCCn1cc(-c2ccncc2)cc1C(=O)N1CCN(c2ccc(F)cc2)CC1 +492412,CCCn1cc(-c2ccncc2)cc1C(=O)N1CCN(c2ccc(F)cc2)CC1,393.20852,[M+H]+,20.0,val,CCCn1cc(-c2ccncc2)cc1C(=O)N1CCN(c2ccc(F)cc2)CC1 +492413,CCCn1cc(-c2ccncc2)cc1C(=O)N1CCN(c2ccc(F)cc2)CC1,393.20852,[M+H]+,60.0,val,CCCn1cc(-c2ccncc2)cc1C(=O)N1CCN(c2ccc(F)cc2)CC1 +492414,CCCn1cc(-c2ccncc2)cc1C(=O)N1CCN(c2ccc(F)cc2)CC1,393.20852,[M+H]+,20.0,val,CCCn1cc(-c2ccncc2)cc1C(=O)N1CCN(c2ccc(F)cc2)CC1 +492415,CCCn1cc(-c2ccncc2)cc1C(=O)N1CCN(c2ccc(F)cc2)CC1,393.20852,[M+H]+,60.0,val,CCCn1cc(-c2ccncc2)cc1C(=O)N1CCN(c2ccc(F)cc2)CC1 +492416,CCCn1cc(-c2ccncc2)cc1C(=O)N1CCN(c2ccc(F)cc2)CC1,393.20852,[M+H]+,20.0,val,CCCn1cc(-c2ccncc2)cc1C(=O)N1CCN(c2ccc(F)cc2)CC1 +492417,O=C1CCC(c2ccccc2)(C2CCN(Cc3ccc(I)cc3)CC2)C(=O)N1,489.10335,[M+H]+,20.0,val,O=C1CCC(c2ccccc2)(C2CCN(Cc3ccc(I)cc3)CC2)C(=O)N1 +492418,O=C1CCC(c2ccccc2)(C2CCN(Cc3ccc(I)cc3)CC2)C(=O)N1,489.10335,[M+H]+,20.0,val,O=C1CCC(c2ccccc2)(C2CCN(Cc3ccc(I)cc3)CC2)C(=O)N1 +492419,O=C1CCC(c2ccccc2)(C2CCN(Cc3ccc(I)cc3)CC2)C(=O)N1,489.10335,[M+H]+,60.0,val,O=C1CCC(c2ccccc2)(C2CCN(Cc3ccc(I)cc3)CC2)C(=O)N1 +492420,O=C1CCC(c2ccccc2)(C2CCN(Cc3ccc(I)cc3)CC2)C(=O)N1,489.10335,[M+H]+,20.0,val,O=C1CCC(c2ccccc2)(C2CCN(Cc3ccc(I)cc3)CC2)C(=O)N1 +492421,O=C1CCC(c2ccccc2)(C2CCN(Cc3ccc(I)cc3)CC2)C(=O)N1,489.10335,[M+H]+,45.0,val,O=C1CCC(c2ccccc2)(C2CCN(Cc3ccc(I)cc3)CC2)C(=O)N1 +492422,O=C1CCC(c2ccccc2)(C2CCN(Cc3ccc(I)cc3)CC2)C(=O)N1,489.10335,[M+H]+,60.0,val,O=C1CCC(c2ccccc2)(C2CCN(Cc3ccc(I)cc3)CC2)C(=O)N1 +492423,O=C1CCC(c2ccccc2)(C2CCN(Cc3ccc(I)cc3)CC2)C(=O)N1,489.10335,[M+H]+,20.0,val,O=C1CCC(c2ccccc2)(C2CCN(Cc3ccc(I)cc3)CC2)C(=O)N1 +492424,O=C1CCC(c2ccccc2)(C2CCN(Cc3ccc(I)cc3)CC2)C(=O)N1,489.10335,[M+H]+,45.0,val,O=C1CCC(c2ccccc2)(C2CCN(Cc3ccc(I)cc3)CC2)C(=O)N1 +492425,CC(NCCC(c1ccccc1)c1ccccc1)c1ccccc1,316.20598,[M+H]+,20.0,val,CC(NCCC(c1ccccc1)c1ccccc1)c1ccccc1 +492426,CC(NCCC(c1ccccc1)c1ccccc1)c1ccccc1,316.20598,[M+H]+,20.0,val,CC(NCCC(c1ccccc1)c1ccccc1)c1ccccc1 +492427,CC(NCCC(c1ccccc1)c1ccccc1)c1ccccc1,316.20598,[M+H]+,15.0,val,CC(NCCC(c1ccccc1)c1ccccc1)c1ccccc1 +492428,CC(NCCC(c1ccccc1)c1ccccc1)c1ccccc1,316.20598,[M+H]+,60.0,val,CC(NCCC(c1ccccc1)c1ccccc1)c1ccccc1 +492429,CC(NCCC(c1ccccc1)c1ccccc1)c1ccccc1,316.20598,[M+H]+,30.0,val,CC(NCCC(c1ccccc1)c1ccccc1)c1ccccc1 +492430,CC(NCCC(c1ccccc1)c1ccccc1)c1ccccc1,316.20598,[M+H]+,20.0,val,CC(NCCC(c1ccccc1)c1ccccc1)c1ccccc1 +492431,CC(NCCC(c1ccccc1)c1ccccc1)c1ccccc1,316.20598,[M+H]+,60.0,val,CC(NCCC(c1ccccc1)c1ccccc1)c1ccccc1 +492432,CC(NCCC(c1ccccc1)c1ccccc1)c1ccccc1,316.20598,[M+H]+,30.0,val,CC(NCCC(c1ccccc1)c1ccccc1)c1ccccc1 +492433,CC(NCCC(c1ccccc1)c1ccccc1)c1ccccc1,316.20598,[M+H]+,20.0,val,CC(NCCC(c1ccccc1)c1ccccc1)c1ccccc1 +492434,CC(NCCC(c1ccccc1)c1ccccc1)c1ccccc1,316.20598,[M+H]+,20.0,val,CC(NCCC(c1ccccc1)c1ccccc1)c1ccccc1 +492435,CC(NCCC(c1ccccc1)c1ccccc1)c1ccccc1,316.20598,[M+H]+,20.0,val,CC(NCCC(c1ccccc1)c1ccccc1)c1ccccc1 +492436,CC(NCCC(c1ccccc1)c1ccccc1)c1ccccc1,316.20598,[M+H]+,60.0,val,CC(NCCC(c1ccccc1)c1ccccc1)c1ccccc1 +492437,CC(NCCC(c1ccccc1)c1ccccc1)c1ccccc1,316.20598,[M+H]+,30.0,val,CC(NCCC(c1ccccc1)c1ccccc1)c1ccccc1 +492438,CC(NCCC(c1ccccc1)c1ccccc1)c1ccccc1,316.20598,[M+H]+,20.0,val,CC(NCCC(c1ccccc1)c1ccccc1)c1ccccc1 +492439,CC(NCCC(c1ccccc1)c1ccccc1)c1ccccc1,316.20598,[M+H]+,60.0,val,CC(NCCC(c1ccccc1)c1ccccc1)c1ccccc1 +492440,CC(NCCC(c1ccccc1)c1ccccc1)c1ccccc1,316.20598,[M+H]+,30.0,val,CC(NCCC(c1ccccc1)c1ccccc1)c1ccccc1 +492441,CC(NCCC(c1ccccc1)c1ccccc1)c1ccccc1,316.20598,[M+H]+,20.0,val,CC(NCCC(c1ccccc1)c1ccccc1)c1ccccc1 +492442,COc1c(S(=O)(=O)Nc2ccc(O)cc2)cc(-c2c(C)nc(NC(=O)C3CCCC3)s2)cc1,486.11629,[M-H]-,20.0,val,COc1ccc(-c2sc(NC(=O)C3CCCC3)nc2C)cc1S(=O)(=O)Nc1ccc(O)cc1 +492443,COc1c(S(=O)(=O)Nc2ccc(O)cc2)cc(-c2c(C)nc(NC(=O)C3CCCC3)s2)cc1,486.11629,[M-H]-,20.0,val,COc1ccc(-c2sc(NC(=O)C3CCCC3)nc2C)cc1S(=O)(=O)Nc1ccc(O)cc1 +492444,COc1c(S(=O)(=O)Nc2ccc(O)cc2)cc(-c2c(C)nc(NC(=O)C3CCCC3)s2)cc1,486.11629,[M-H]-,60.0,val,COc1ccc(-c2sc(NC(=O)C3CCCC3)nc2C)cc1S(=O)(=O)Nc1ccc(O)cc1 +492445,COc1c(S(=O)(=O)Nc2ccc(O)cc2)cc(-c2c(C)nc(NC(=O)C3CCCC3)s2)cc1,486.11629,[M-H]-,15.0,val,COc1ccc(-c2sc(NC(=O)C3CCCC3)nc2C)cc1S(=O)(=O)Nc1ccc(O)cc1 +492446,COc1c(S(=O)(=O)Nc2ccc(O)cc2)cc(-c2c(C)nc(NC(=O)C3CCCC3)s2)cc1,486.11629,[M-H]-,20.0,val,COc1ccc(-c2sc(NC(=O)C3CCCC3)nc2C)cc1S(=O)(=O)Nc1ccc(O)cc1 +492447,COc1c(S(=O)(=O)Nc2ccc(O)cc2)cc(-c2c(C)nc(NC(=O)C3CCCC3)s2)cc1,488.13084,[M+H]+,20.0,val,COc1ccc(-c2sc(NC(=O)C3CCCC3)nc2C)cc1S(=O)(=O)Nc1ccc(O)cc1 +492448,COc1c(S(=O)(=O)Nc2ccc(O)cc2)cc(-c2c(C)nc(NC(=O)C3CCCC3)s2)cc1,488.13084,[M+H]+,20.0,val,COc1ccc(-c2sc(NC(=O)C3CCCC3)nc2C)cc1S(=O)(=O)Nc1ccc(O)cc1 +492449,COc1c(S(=O)(=O)Nc2ccc(O)cc2)cc(-c2c(C)nc(NC(=O)C3CCCC3)s2)cc1,488.13084,[M+H]+,60.0,val,COc1ccc(-c2sc(NC(=O)C3CCCC3)nc2C)cc1S(=O)(=O)Nc1ccc(O)cc1 +492450,COc1c(S(=O)(=O)Nc2ccc(O)cc2)cc(-c2c(C)nc(NC(=O)C3CCCC3)s2)cc1,488.13084,[M+H]+,20.0,val,COc1ccc(-c2sc(NC(=O)C3CCCC3)nc2C)cc1S(=O)(=O)Nc1ccc(O)cc1 +492451,COc1c(S(=O)(=O)Nc2ccc(O)cc2)cc(-c2c(C)nc(NC(=O)C3CCCC3)s2)cc1,488.13084,[M+H]+,45.0,val,COc1ccc(-c2sc(NC(=O)C3CCCC3)nc2C)cc1S(=O)(=O)Nc1ccc(O)cc1 +492452,CC(=O)c1cc(N=c2scc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2CCO)ccc1,532.12177,[M+FA]-,20.0,val,CC(=O)c1cccc(N=c2scc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2CCO)c1 +492453,CC(=O)c1cc(N=c2scc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2CCO)ccc1,532.12177,[M+FA]-,60.0,val,CC(=O)c1cccc(N=c2scc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2CCO)c1 +492454,CC(=O)c1cc(N=c2scc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2CCO)ccc1,532.12177,[M+FA]-,15.0,val,CC(=O)c1cccc(N=c2scc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2CCO)c1 +492455,CC(=O)c1cc(N=c2scc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2CCO)ccc1,532.12177,[M+FA]-,20.0,val,CC(=O)c1cccc(N=c2scc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2CCO)c1 +492456,CC(=O)c1cc(N=c2scc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2CCO)ccc1,532.12177,[M+FA]-,60.0,val,CC(=O)c1cccc(N=c2scc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2CCO)c1 +492457,CC(=O)c1cc(N=c2scc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2CCO)ccc1,532.12177,[M+FA]-,15.0,val,CC(=O)c1cccc(N=c2scc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2CCO)c1 +492458,CC(=O)c1cc(N=c2scc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2CCO)ccc1,532.12177,[M+FA]-,20.0,val,CC(=O)c1cccc(N=c2scc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2CCO)c1 +492459,CC(=O)c1cc(N=c2scc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2CCO)ccc1,488.13084,[M+H]+,20.0,val,CC(=O)c1cccc(N=c2scc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2CCO)c1 +492460,CC(=O)c1cc(N=c2scc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2CCO)ccc1,488.13084,[M+H]+,20.0,val,CC(=O)c1cccc(N=c2scc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2CCO)c1 +492461,CC(=O)c1cc(N=c2scc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2CCO)ccc1,488.13084,[M+H]+,60.0,val,CC(=O)c1cccc(N=c2scc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2CCO)c1 +492462,CC(=O)c1cc(N=c2scc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2CCO)ccc1,488.13084,[M+H]+,20.0,val,CC(=O)c1cccc(N=c2scc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2CCO)c1 +492463,CC(=O)c1cc(N=c2scc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2CCO)ccc1,488.13084,[M+H]+,60.0,val,CC(=O)c1cccc(N=c2scc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2CCO)c1 +492464,CC(=O)c1cc(N=c2scc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2CCO)ccc1,488.13084,[M+H]+,20.0,val,CC(=O)c1cccc(N=c2scc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2CCO)c1 +492465,COc1cccc(CC(=O)N2Cc3c(cc(S(=O)(=O)Nc4nn(C5CCC5)nc4)cc3)C2)c1,466.15545,[M-H]-,20.0,val,COc1cccc(CC(=O)N2Cc3ccc(S(=O)(=O)Nc4cnn(C5CCC5)n4)cc3C2)c1 +492466,COc1cccc(CC(=O)N2Cc3c(cc(S(=O)(=O)Nc4nn(C5CCC5)nc4)cc3)C2)c1,466.15545,[M-H]-,20.0,val,COc1cccc(CC(=O)N2Cc3ccc(S(=O)(=O)Nc4cnn(C5CCC5)n4)cc3C2)c1 +492467,COc1cccc(CC(=O)N2Cc3c(cc(S(=O)(=O)Nc4nn(C5CCC5)nc4)cc3)C2)c1,466.15545,[M-H]-,60.0,val,COc1cccc(CC(=O)N2Cc3ccc(S(=O)(=O)Nc4cnn(C5CCC5)n4)cc3C2)c1 +492468,COc1cccc(CC(=O)N2Cc3c(cc(S(=O)(=O)Nc4nn(C5CCC5)nc4)cc3)C2)c1,466.15545,[M-H]-,20.0,val,COc1cccc(CC(=O)N2Cc3ccc(S(=O)(=O)Nc4cnn(C5CCC5)n4)cc3C2)c1 +492469,COc1cccc(CC(=O)N2Cc3c(cc(S(=O)(=O)Nc4nn(C5CCC5)nc4)cc3)C2)c1,466.15545,[M-H]-,45.0,val,COc1cccc(CC(=O)N2Cc3ccc(S(=O)(=O)Nc4cnn(C5CCC5)n4)cc3C2)c1 +492470,COc1cccc(CC(=O)N2Cc3c(cc(S(=O)(=O)Nc4nn(C5CCC5)nc4)cc3)C2)c1,468.17,[M+H]+,20.0,val,COc1cccc(CC(=O)N2Cc3ccc(S(=O)(=O)Nc4cnn(C5CCC5)n4)cc3C2)c1 +492471,COc1cccc(CC(=O)N2Cc3c(cc(S(=O)(=O)Nc4nn(C5CCC5)nc4)cc3)C2)c1,468.17,[M+H]+,20.0,val,COc1cccc(CC(=O)N2Cc3ccc(S(=O)(=O)Nc4cnn(C5CCC5)n4)cc3C2)c1 +492472,COc1cccc(CC(=O)N2Cc3c(cc(S(=O)(=O)Nc4nn(C5CCC5)nc4)cc3)C2)c1,468.17,[M+H]+,60.0,val,COc1cccc(CC(=O)N2Cc3ccc(S(=O)(=O)Nc4cnn(C5CCC5)n4)cc3C2)c1 +492473,COc1cccc(CC(=O)N2Cc3c(cc(S(=O)(=O)Nc4nn(C5CCC5)nc4)cc3)C2)c1,468.17,[M+H]+,30.0,val,COc1cccc(CC(=O)N2Cc3ccc(S(=O)(=O)Nc4cnn(C5CCC5)n4)cc3C2)c1 +492474,COc1cccc(CC(=O)N2Cc3c(cc(S(=O)(=O)Nc4nn(C5CCC5)nc4)cc3)C2)c1,468.17,[M+H]+,20.0,val,COc1cccc(CC(=O)N2Cc3ccc(S(=O)(=O)Nc4cnn(C5CCC5)n4)cc3C2)c1 +492475,COc1cccc(CC(=O)N2Cc3c(cc(S(=O)(=O)Nc4nn(C5CCC5)nc4)cc3)C2)c1,468.17,[M+H]+,60.0,val,COc1cccc(CC(=O)N2Cc3ccc(S(=O)(=O)Nc4cnn(C5CCC5)n4)cc3C2)c1 +492476,COc1cccc(CC(=O)N2Cc3c(cc(S(=O)(=O)Nc4nn(C5CCC5)nc4)cc3)C2)c1,468.17,[M+H]+,30.0,val,COc1cccc(CC(=O)N2Cc3ccc(S(=O)(=O)Nc4cnn(C5CCC5)n4)cc3C2)c1 +492477,COc1cccc(CC(=O)N2Cc3c(cc(S(=O)(=O)Nc4nn(C5CCC5)nc4)cc3)C2)c1,468.17,[M+H]+,20.0,val,COc1cccc(CC(=O)N2Cc3ccc(S(=O)(=O)Nc4cnn(C5CCC5)n4)cc3C2)c1 +492478,COc1c(OC)cc2c(N)nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc2c1,496.18377,[M+FA]-,20.0,val,COc1cc2nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc(N)c2cc1OC +492479,COc1c(OC)cc2c(N)nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc2c1,496.18377,[M+FA]-,20.0,val,COc1cc2nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc(N)c2cc1OC +492480,COc1c(OC)cc2c(N)nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc2c1,452.19284,[M+H]+,20.0,val,COc1cc2nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc(N)c2cc1OC +492481,COc1c(OC)cc2c(N)nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc2c1,452.19284,[M+H]+,20.0,val,COc1cc2nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc(N)c2cc1OC +492482,COc1c(OC)cc2c(N)nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc2c1,452.19284,[M+H]+,60.0,val,COc1cc2nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc(N)c2cc1OC +492483,COc1c(OC)cc2c(N)nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc2c1,452.19284,[M+H]+,20.0,val,COc1cc2nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc(N)c2cc1OC +492484,COc1c(OC)cc2c(N)nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc2c1,452.19284,[M+H]+,45.0,val,COc1cc2nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc(N)c2cc1OC +492485,COc1c(OC)cc2c(N)nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc2c1,450.17829,[M-H]-,30.0,val,COc1cc2nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc(N)c2cc1OC +492486,COc1c(OC)cc2c(N)nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc2c1,450.17829,[M-H]-,30.0,val,COc1cc2nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc(N)c2cc1OC +492487,COc1c(OC)cc2c(N)nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc2c1,450.17829,[M-H]-,20.0,val,COc1cc2nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc(N)c2cc1OC +492488,COc1c(OC)cc2c(N)nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc2c1,450.17829,[M-H]-,60.0,val,COc1cc2nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc(N)c2cc1OC +492489,COc1c(OC)cc2c(N)nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc2c1,450.17829,[M-H]-,30.0,val,COc1cc2nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc(N)c2cc1OC +492490,COc1c(OC)cc2c(N)nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc2c1,496.18377,[M+FA]-,15.0,val,COc1cc2nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc(N)c2cc1OC +492491,COc1c(OC)cc2c(N)nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc2c1,496.18377,[M+FA]-,15.0,val,COc1cc2nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc(N)c2cc1OC +492492,COc1c(OC)cc2c(N)nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc2c1,496.18377,[M+FA]-,60.0,val,COc1cc2nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc(N)c2cc1OC +492493,COc1c(OC)cc2c(N)nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc2c1,496.18377,[M+FA]-,20.0,val,COc1cc2nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc(N)c2cc1OC +492494,COc1c(OC)cc2c(N)nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc2c1,496.18377,[M+FA]-,15.0,val,COc1cc2nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc(N)c2cc1OC +492495,COc1c(OC)cc2c(N)nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc2c1,452.19284,[M+H]+,20.0,val,COc1cc2nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc(N)c2cc1OC +492496,COc1c(OC)cc2c(N)nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc2c1,452.19284,[M+H]+,20.0,val,COc1cc2nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc(N)c2cc1OC +492497,COc1c(OC)cc2c(N)nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc2c1,452.19284,[M+H]+,60.0,val,COc1cc2nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc(N)c2cc1OC +492498,COc1c(OC)cc2c(N)nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc2c1,452.19284,[M+H]+,20.0,val,COc1cc2nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc(N)c2cc1OC +492499,COc1c(OC)cc2c(N)nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc2c1,452.19284,[M+H]+,45.0,val,COc1cc2nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc(N)c2cc1OC +492500,COc1c(OC)cc2c(N)nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc2c1,452.19284,[M+H]+,60.0,val,COc1cc2nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc(N)c2cc1OC +492501,COc1c(OC)cc2c(N)nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc2c1,452.19284,[M+H]+,20.0,val,COc1cc2nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc(N)c2cc1OC +492502,COc1c(OC)cc2c(N)nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc2c1,452.19284,[M+H]+,45.0,val,COc1cc2nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc(N)c2cc1OC +492503,COc1ccc(Nc2nc(N3CCN(c4ccccc4)CC3)c3cnn(C)c3n2)cc1,415.21206,[M]+,45.0,val,COc1ccc(Nc2nc(N3CCN(c4ccccc4)CC3)c3cnn(C)c3n2)cc1 +492504,COc1ccc(Nc2nc(N3CCN(c4ccccc4)CC3)c3cnn(C)c3n2)cc1,415.21206,[M]+,45.0,val,COc1ccc(Nc2nc(N3CCN(c4ccccc4)CC3)c3cnn(C)c3n2)cc1 +492505,COc1ccc(Nc2nc(N3CCN(c4ccccc4)CC3)c3cnn(C)c3n2)cc1,415.21206,[M]+,60.0,val,COc1ccc(Nc2nc(N3CCN(c4ccccc4)CC3)c3cnn(C)c3n2)cc1 +492506,COc1ccc(Nc2nc(N3CCN(c4ccccc4)CC3)c3cnn(C)c3n2)cc1,415.21206,[M]+,20.0,val,COc1ccc(Nc2nc(N3CCN(c4ccccc4)CC3)c3cnn(C)c3n2)cc1 +492507,COc1ccc(Nc2nc(N3CCN(c4ccccc4)CC3)c3cnn(C)c3n2)cc1,415.21206,[M]+,45.0,val,COc1ccc(Nc2nc(N3CCN(c4ccccc4)CC3)c3cnn(C)c3n2)cc1 +492508,COc1ccc(Nc2nc(N3CCN(c4ccccc4)CC3)c3cnn(C)c3n2)cc1,416.21933,[M+H]+,20.0,val,COc1ccc(Nc2nc(N3CCN(c4ccccc4)CC3)c3cnn(C)c3n2)cc1 +492509,COc1ccc(Nc2nc(N3CCN(c4ccccc4)CC3)c3cnn(C)c3n2)cc1,416.21933,[M+H]+,20.0,val,COc1ccc(Nc2nc(N3CCN(c4ccccc4)CC3)c3cnn(C)c3n2)cc1 +492510,COc1ccc(Nc2nc(N3CCN(c4ccccc4)CC3)c3cnn(C)c3n2)cc1,416.21933,[M+H]+,60.0,val,COc1ccc(Nc2nc(N3CCN(c4ccccc4)CC3)c3cnn(C)c3n2)cc1 +492511,COc1ccc(Nc2nc(N3CCN(c4ccccc4)CC3)c3cnn(C)c3n2)cc1,416.21933,[M+H]+,20.0,val,COc1ccc(Nc2nc(N3CCN(c4ccccc4)CC3)c3cnn(C)c3n2)cc1 +492512,COc1ccc(Nc2nc(N3CCN(c4ccccc4)CC3)c3cnn(C)c3n2)cc1,416.21933,[M+H]+,45.0,val,COc1ccc(Nc2nc(N3CCN(c4ccccc4)CC3)c3cnn(C)c3n2)cc1 +492513,COc1ccc(Nc2nc(N3CCN(c4ccccc4)CC3)c3cnn(C)c3n2)cc1,416.21933,[M+H]+,60.0,val,COc1ccc(Nc2nc(N3CCN(c4ccccc4)CC3)c3cnn(C)c3n2)cc1 +492514,COc1ccc(Nc2nc(N3CCN(c4ccccc4)CC3)c3cnn(C)c3n2)cc1,416.21933,[M+H]+,20.0,val,COc1ccc(Nc2nc(N3CCN(c4ccccc4)CC3)c3cnn(C)c3n2)cc1 +492515,COc1ccc(Nc2nc(N3CCN(c4ccccc4)CC3)c3cnn(C)c3n2)cc1,416.21933,[M+H]+,45.0,val,COc1ccc(Nc2nc(N3CCN(c4ccccc4)CC3)c3cnn(C)c3n2)cc1 +492516,COc1ccccc1N1CCN(c2nc(Nc3ccccc3)c3cnn(C)c3n2)CC1,416.21933,[M+H]+,20.0,val,COc1ccccc1N1CCN(c2nc(Nc3ccccc3)c3cnn(C)c3n2)CC1 +492517,COc1ccccc1N1CCN(c2nc(Nc3ccccc3)c3cnn(C)c3n2)CC1,416.21933,[M+H]+,20.0,val,COc1ccccc1N1CCN(c2nc(Nc3ccccc3)c3cnn(C)c3n2)CC1 +492518,COc1ccccc1N1CCN(c2nc(Nc3ccccc3)c3cnn(C)c3n2)CC1,416.21933,[M+H]+,60.0,val,COc1ccccc1N1CCN(c2nc(Nc3ccccc3)c3cnn(C)c3n2)CC1 +492519,COc1ccccc1N1CCN(c2nc(Nc3ccccc3)c3cnn(C)c3n2)CC1,416.21933,[M+H]+,30.0,val,COc1ccccc1N1CCN(c2nc(Nc3ccccc3)c3cnn(C)c3n2)CC1 +492520,COc1ccccc1N1CCN(c2nc(Nc3ccccc3)c3cnn(C)c3n2)CC1,416.21933,[M+H]+,20.0,val,COc1ccccc1N1CCN(c2nc(Nc3ccccc3)c3cnn(C)c3n2)CC1 +492521,COc1ccccc1N1CCN(c2nc(Nc3ccccc3)c3cnn(C)c3n2)CC1,416.21933,[M+H]+,60.0,val,COc1ccccc1N1CCN(c2nc(Nc3ccccc3)c3cnn(C)c3n2)CC1 +492522,COc1ccccc1N1CCN(c2nc(Nc3ccccc3)c3cnn(C)c3n2)CC1,416.21933,[M+H]+,30.0,val,COc1ccccc1N1CCN(c2nc(Nc3ccccc3)c3cnn(C)c3n2)CC1 +492523,COc1ccccc1N1CCN(c2nc(Nc3ccccc3)c3cnn(C)c3n2)CC1,416.21933,[M+H]+,20.0,val,COc1ccccc1N1CCN(c2nc(Nc3ccccc3)c3cnn(C)c3n2)CC1 +492524,Cc1cc2c(cc1)NC(=O)C2(O)CC(=O)c1ccc(C2CCCCC2)cc1,362.17617,[M-H]-,30.0,val,Cc1ccc2c(c1)C(O)(CC(=O)c1ccc(C3CCCCC3)cc1)C(=O)N2 +492525,Cc1cc2c(cc1)NC(=O)C2(O)CC(=O)c1ccc(C2CCCCC2)cc1,364.19072,[M+H]+,20.0,val,Cc1ccc2c(c1)C(O)(CC(=O)c1ccc(C3CCCCC3)cc1)C(=O)N2 +492526,Cc1cc2c(cc1)NC(=O)C2(O)CC(=O)c1ccc(C2CCCCC2)cc1,364.19072,[M+H]+,20.0,val,Cc1ccc2c(c1)C(O)(CC(=O)c1ccc(C3CCCCC3)cc1)C(=O)N2 +492527,Cc1cc2c(cc1)NC(=O)C2(O)CC(=O)c1ccc(C2CCCCC2)cc1,364.19072,[M+H]+,60.0,val,Cc1ccc2c(c1)C(O)(CC(=O)c1ccc(C3CCCCC3)cc1)C(=O)N2 +492528,Cc1cc2c(cc1)NC(=O)C2(O)CC(=O)c1ccc(C2CCCCC2)cc1,364.19072,[M+H]+,15.0,val,Cc1ccc2c(c1)C(O)(CC(=O)c1ccc(C3CCCCC3)cc1)C(=O)N2 +492529,Cc1cc2c(cc1)NC(=O)C2(O)CC(=O)c1ccc(C2CCCCC2)cc1,364.19072,[M+H]+,20.0,val,Cc1ccc2c(c1)C(O)(CC(=O)c1ccc(C3CCCCC3)cc1)C(=O)N2 +492530,OCCNCc1ccc(OCc2ccccc2)c(OCc2ccccc2)c1,364.19072,[M+H]+,20.0,val,OCCNCc1ccc(OCc2ccccc2)c(OCc2ccccc2)c1 +492531,OCCNCc1ccc(OCc2ccccc2)c(OCc2ccccc2)c1,364.19072,[M+H]+,20.0,val,OCCNCc1ccc(OCc2ccccc2)c(OCc2ccccc2)c1 +492532,OCCNCc1ccc(OCc2ccccc2)c(OCc2ccccc2)c1,364.19072,[M+H]+,60.0,val,OCCNCc1ccc(OCc2ccccc2)c(OCc2ccccc2)c1 +492533,OCCNCc1ccc(OCc2ccccc2)c(OCc2ccccc2)c1,364.19072,[M+H]+,15.0,val,OCCNCc1ccc(OCc2ccccc2)c(OCc2ccccc2)c1 +492534,OCCNCc1ccc(OCc2ccccc2)c(OCc2ccccc2)c1,364.19072,[M+H]+,20.0,val,OCCNCc1ccc(OCc2ccccc2)c(OCc2ccccc2)c1 +492535,OCCNCc1ccc(OCc2ccccc2)c(OCc2ccccc2)c1,364.19072,[M+H]+,60.0,val,OCCNCc1ccc(OCc2ccccc2)c(OCc2ccccc2)c1 +492536,OCCNCc1ccc(OCc2ccccc2)c(OCc2ccccc2)c1,364.19072,[M+H]+,15.0,val,OCCNCc1ccc(OCc2ccccc2)c(OCc2ccccc2)c1 +492537,OCCNCc1ccc(OCc2ccccc2)c(OCc2ccccc2)c1,364.19072,[M+H]+,20.0,val,OCCNCc1ccc(OCc2ccccc2)c(OCc2ccccc2)c1 +492538,COc1ccc(CCC(=O)N2CCCC3(C2)OC(=O)c2ccccc23)c(OC)c1,396.18055,[M+H]+,20.0,val,COc1ccc(CCC(=O)N2CCCC3(C2)OC(=O)c2ccccc23)c(OC)c1 +492539,COc1ccc(CCC(=O)N2CCCC3(C2)OC(=O)c2ccccc23)c(OC)c1,396.18055,[M+H]+,20.0,val,COc1ccc(CCC(=O)N2CCCC3(C2)OC(=O)c2ccccc23)c(OC)c1 +492540,COc1ccc(CCC(=O)N2CCCC3(C2)OC(=O)c2ccccc23)c(OC)c1,396.18055,[M+H]+,60.0,val,COc1ccc(CCC(=O)N2CCCC3(C2)OC(=O)c2ccccc23)c(OC)c1 +492541,COc1ccc(CCC(=O)N2CCCC3(C2)OC(=O)c2ccccc23)c(OC)c1,396.18055,[M+H]+,30.0,val,COc1ccc(CCC(=O)N2CCCC3(C2)OC(=O)c2ccccc23)c(OC)c1 +492542,COc1ccc(CCC(=O)N2CCCC3(C2)OC(=O)c2ccccc23)c(OC)c1,396.18055,[M+H]+,20.0,val,COc1ccc(CCC(=O)N2CCCC3(C2)OC(=O)c2ccccc23)c(OC)c1 +492543,COc1ccc(CCC(=O)N2CCCC3(C2)OC(=O)c2ccccc23)c(OC)c1,396.18055,[M+H]+,30.0,val,COc1ccc(CCC(=O)N2CCCC3(C2)OC(=O)c2ccccc23)c(OC)c1 +492544,COc1ccc(CCC(=O)N2CCCC3(C2)OC(=O)c2ccccc23)c(OC)c1,396.18055,[M+H]+,60.0,val,COc1ccc(CCC(=O)N2CCCC3(C2)OC(=O)c2ccccc23)c(OC)c1 +492545,COc1ccc(CCC(=O)N2CCCC3(C2)OC(=O)c2ccccc23)c(OC)c1,396.18055,[M+H]+,20.0,val,COc1ccc(CCC(=O)N2CCCC3(C2)OC(=O)c2ccccc23)c(OC)c1 +492546,O=C(NCc1cc2c(CCC2)[nH]c1=O)NC(c1cc(C(F)(F)F)ccc1)C1CCOCC1,448.18535,[M-H]-,20.0,val,O=C(NCc1cc2c([nH]c1=O)CCC2)NC(c1cccc(C(F)(F)F)c1)C1CCOCC1 +492547,O=C(NCc1cc2c(CCC2)[nH]c1=O)NC(c1cc(C(F)(F)F)ccc1)C1CCOCC1,448.18535,[M-H]-,20.0,val,O=C(NCc1cc2c([nH]c1=O)CCC2)NC(c1cccc(C(F)(F)F)c1)C1CCOCC1 +492548,O=C(NCc1cc2c(CCC2)[nH]c1=O)NC(c1cc(C(F)(F)F)ccc1)C1CCOCC1,448.18535,[M-H]-,60.0,val,O=C(NCc1cc2c([nH]c1=O)CCC2)NC(c1cccc(C(F)(F)F)c1)C1CCOCC1 +492549,O=C(NCc1cc2c(CCC2)[nH]c1=O)NC(c1cc(C(F)(F)F)ccc1)C1CCOCC1,448.18535,[M-H]-,30.0,val,O=C(NCc1cc2c([nH]c1=O)CCC2)NC(c1cccc(C(F)(F)F)c1)C1CCOCC1 +492550,O=C(NCc1cc2c(CCC2)[nH]c1=O)NC(c1cc(C(F)(F)F)ccc1)C1CCOCC1,448.18535,[M-H]-,20.0,val,O=C(NCc1cc2c([nH]c1=O)CCC2)NC(c1cccc(C(F)(F)F)c1)C1CCOCC1 +492551,O=C(NCc1cc2c(CCC2)[nH]c1=O)NC(c1cc(C(F)(F)F)ccc1)C1CCOCC1,448.18535,[M-H]-,60.0,val,O=C(NCc1cc2c([nH]c1=O)CCC2)NC(c1cccc(C(F)(F)F)c1)C1CCOCC1 +492552,O=C(NCc1cc2c(CCC2)[nH]c1=O)NC(c1cc(C(F)(F)F)ccc1)C1CCOCC1,448.18535,[M-H]-,30.0,val,O=C(NCc1cc2c([nH]c1=O)CCC2)NC(c1cccc(C(F)(F)F)c1)C1CCOCC1 +492553,O=C(NCc1cc2c(CCC2)[nH]c1=O)NC(c1cc(C(F)(F)F)ccc1)C1CCOCC1,448.18535,[M-H]-,20.0,val,O=C(NCc1cc2c([nH]c1=O)CCC2)NC(c1cccc(C(F)(F)F)c1)C1CCOCC1 +492554,O=C(NCc1cc2c(CCC2)[nH]c1=O)NC(c1cc(C(F)(F)F)ccc1)C1CCOCC1,484.16203,[M+Cl]-,20.0,val,O=C(NCc1cc2c([nH]c1=O)CCC2)NC(c1cccc(C(F)(F)F)c1)C1CCOCC1 +492555,O=C(NCc1cc2c(CCC2)[nH]c1=O)NC(c1cc(C(F)(F)F)ccc1)C1CCOCC1,484.16203,[M+Cl]-,20.0,val,O=C(NCc1cc2c([nH]c1=O)CCC2)NC(c1cccc(C(F)(F)F)c1)C1CCOCC1 +492556,O=C(NCc1cc2c(CCC2)[nH]c1=O)NC(c1cc(C(F)(F)F)ccc1)C1CCOCC1,484.16203,[M+Cl]-,60.0,val,O=C(NCc1cc2c([nH]c1=O)CCC2)NC(c1cccc(C(F)(F)F)c1)C1CCOCC1 +492557,O=C(NCc1cc2c(CCC2)[nH]c1=O)NC(c1cc(C(F)(F)F)ccc1)C1CCOCC1,484.16203,[M+Cl]-,15.0,val,O=C(NCc1cc2c([nH]c1=O)CCC2)NC(c1cccc(C(F)(F)F)c1)C1CCOCC1 +492558,O=C(NCc1cc2c(CCC2)[nH]c1=O)NC(c1cc(C(F)(F)F)ccc1)C1CCOCC1,484.16203,[M+Cl]-,20.0,val,O=C(NCc1cc2c([nH]c1=O)CCC2)NC(c1cccc(C(F)(F)F)c1)C1CCOCC1 +492559,O=C(NCc1cc2c(CCC2)[nH]c1=O)NC(c1cc(C(F)(F)F)ccc1)C1CCOCC1,494.19083,[M+FA]-,20.0,val,O=C(NCc1cc2c([nH]c1=O)CCC2)NC(c1cccc(C(F)(F)F)c1)C1CCOCC1 +492560,O=C(NCc1cc2c(CCC2)[nH]c1=O)NC(c1cc(C(F)(F)F)ccc1)C1CCOCC1,494.19083,[M+FA]-,20.0,val,O=C(NCc1cc2c([nH]c1=O)CCC2)NC(c1cccc(C(F)(F)F)c1)C1CCOCC1 +492561,O=C(NCc1cc2c(CCC2)[nH]c1=O)NC(c1cc(C(F)(F)F)ccc1)C1CCOCC1,494.19083,[M+FA]-,60.0,val,O=C(NCc1cc2c([nH]c1=O)CCC2)NC(c1cccc(C(F)(F)F)c1)C1CCOCC1 +492562,O=C(NCc1cc2c(CCC2)[nH]c1=O)NC(c1cc(C(F)(F)F)ccc1)C1CCOCC1,494.19083,[M+FA]-,15.0,val,O=C(NCc1cc2c([nH]c1=O)CCC2)NC(c1cccc(C(F)(F)F)c1)C1CCOCC1 +492563,O=C(NCc1cc2c(CCC2)[nH]c1=O)NC(c1cc(C(F)(F)F)ccc1)C1CCOCC1,494.19083,[M+FA]-,20.0,val,O=C(NCc1cc2c([nH]c1=O)CCC2)NC(c1cccc(C(F)(F)F)c1)C1CCOCC1 +492564,O=C(NCc1cc2c(CCC2)[nH]c1=O)NC(c1cc(C(F)(F)F)ccc1)C1CCOCC1,450.1999,[M+H]+,20.0,val,O=C(NCc1cc2c([nH]c1=O)CCC2)NC(c1cccc(C(F)(F)F)c1)C1CCOCC1 +492565,O=C(NCc1cc2c(CCC2)[nH]c1=O)NC(c1cc(C(F)(F)F)ccc1)C1CCOCC1,450.1999,[M+H]+,20.0,val,O=C(NCc1cc2c([nH]c1=O)CCC2)NC(c1cccc(C(F)(F)F)c1)C1CCOCC1 +492566,O=C(NCc1cc2c(CCC2)[nH]c1=O)NC(c1cc(C(F)(F)F)ccc1)C1CCOCC1,450.1999,[M+H]+,60.0,val,O=C(NCc1cc2c([nH]c1=O)CCC2)NC(c1cccc(C(F)(F)F)c1)C1CCOCC1 +492567,O=C(NCc1cc2c(CCC2)[nH]c1=O)NC(c1cc(C(F)(F)F)ccc1)C1CCOCC1,450.1999,[M+H]+,30.0,val,O=C(NCc1cc2c([nH]c1=O)CCC2)NC(c1cccc(C(F)(F)F)c1)C1CCOCC1 +492568,O=C(NCc1cc2c(CCC2)[nH]c1=O)NC(c1cc(C(F)(F)F)ccc1)C1CCOCC1,450.1999,[M+H]+,20.0,val,O=C(NCc1cc2c([nH]c1=O)CCC2)NC(c1cccc(C(F)(F)F)c1)C1CCOCC1 +492569,O=C(NCc1cc2c(CCC2)[nH]c1=O)NC(c1cc(C(F)(F)F)ccc1)C1CCOCC1,450.1999,[M+H]+,60.0,val,O=C(NCc1cc2c([nH]c1=O)CCC2)NC(c1cccc(C(F)(F)F)c1)C1CCOCC1 +492570,O=C(NCc1cc2c(CCC2)[nH]c1=O)NC(c1cc(C(F)(F)F)ccc1)C1CCOCC1,450.1999,[M+H]+,30.0,val,O=C(NCc1cc2c([nH]c1=O)CCC2)NC(c1cccc(C(F)(F)F)c1)C1CCOCC1 +492571,O=C(NCc1cc2c(CCC2)[nH]c1=O)NC(c1cc(C(F)(F)F)ccc1)C1CCOCC1,450.1999,[M+H]+,20.0,val,O=C(NCc1cc2c([nH]c1=O)CCC2)NC(c1cccc(C(F)(F)F)c1)C1CCOCC1 +492572,CCc1ccc(-c2nc(CSCC(=O)NCCc3ccccc3)c(C)o2)cc1,395.17877,[M+H]+,20.0,val,CCc1ccc(-c2nc(CSCC(=O)NCCc3ccccc3)c(C)o2)cc1 +492573,CCc1ccc(-c2nc(CSCC(=O)NCCc3ccccc3)c(C)o2)cc1,395.17877,[M+H]+,20.0,val,CCc1ccc(-c2nc(CSCC(=O)NCCc3ccccc3)c(C)o2)cc1 +492574,CCc1ccc(-c2nc(CSCC(=O)NCCc3ccccc3)c(C)o2)cc1,395.17877,[M+H]+,60.0,val,CCc1ccc(-c2nc(CSCC(=O)NCCc3ccccc3)c(C)o2)cc1 +492575,CCc1ccc(-c2nc(CSCC(=O)NCCc3ccccc3)c(C)o2)cc1,395.17877,[M+H]+,30.0,val,CCc1ccc(-c2nc(CSCC(=O)NCCc3ccccc3)c(C)o2)cc1 +492576,CCc1ccc(-c2nc(CSCC(=O)NCCc3ccccc3)c(C)o2)cc1,395.17877,[M+H]+,20.0,val,CCc1ccc(-c2nc(CSCC(=O)NCCc3ccccc3)c(C)o2)cc1 +492577,CCc1ccc(-c2nc(CSCC(=O)NCCc3ccccc3)c(C)o2)cc1,395.17877,[M+H]+,60.0,val,CCc1ccc(-c2nc(CSCC(=O)NCCc3ccccc3)c(C)o2)cc1 +492578,CCc1ccc(-c2nc(CSCC(=O)NCCc3ccccc3)c(C)o2)cc1,395.17877,[M+H]+,30.0,val,CCc1ccc(-c2nc(CSCC(=O)NCCc3ccccc3)c(C)o2)cc1 +492579,CCc1ccc(-c2nc(CSCC(=O)NCCc3ccccc3)c(C)o2)cc1,395.17877,[M+H]+,20.0,val,CCc1ccc(-c2nc(CSCC(=O)NCCc3ccccc3)c(C)o2)cc1 +492580,CCn1ccc2sc(C)c(C(=O)N3CCC(Cc4ccccc4)CC3)c2c1=O,395.17877,[M+H]+,20.0,val,CCn1ccc2sc(C)c(C(=O)N3CCC(Cc4ccccc4)CC3)c2c1=O +492581,CCn1ccc2sc(C)c(C(=O)N3CCC(Cc4ccccc4)CC3)c2c1=O,395.17877,[M+H]+,20.0,val,CCn1ccc2sc(C)c(C(=O)N3CCC(Cc4ccccc4)CC3)c2c1=O +492582,CCn1ccc2sc(C)c(C(=O)N3CCC(Cc4ccccc4)CC3)c2c1=O,395.17877,[M+H]+,60.0,val,CCn1ccc2sc(C)c(C(=O)N3CCC(Cc4ccccc4)CC3)c2c1=O +492583,CCn1ccc2sc(C)c(C(=O)N3CCC(Cc4ccccc4)CC3)c2c1=O,395.17877,[M+H]+,30.0,val,CCn1ccc2sc(C)c(C(=O)N3CCC(Cc4ccccc4)CC3)c2c1=O +492584,CCn1ccc2sc(C)c(C(=O)N3CCC(Cc4ccccc4)CC3)c2c1=O,395.17877,[M+H]+,20.0,val,CCn1ccc2sc(C)c(C(=O)N3CCC(Cc4ccccc4)CC3)c2c1=O +492585,CCn1ccc2sc(C)c(C(=O)N3CCC(Cc4ccccc4)CC3)c2c1=O,395.17877,[M+H]+,60.0,val,CCn1ccc2sc(C)c(C(=O)N3CCC(Cc4ccccc4)CC3)c2c1=O +492586,CCn1ccc2sc(C)c(C(=O)N3CCC(Cc4ccccc4)CC3)c2c1=O,395.17877,[M+H]+,30.0,val,CCn1ccc2sc(C)c(C(=O)N3CCC(Cc4ccccc4)CC3)c2c1=O +492587,CCn1ccc2sc(C)c(C(=O)N3CCC(Cc4ccccc4)CC3)c2c1=O,395.17877,[M+H]+,20.0,val,CCn1ccc2sc(C)c(C(=O)N3CCC(Cc4ccccc4)CC3)c2c1=O +492588,CC(=O)N1CCc2c(cc(S(=O)(=O)Nc3n[nH]c(-c4cc(C)cc(C)c4)c3)cc2)CC1,437.16529,[M-H]-,20.0,val,CC(=O)N1CCc2ccc(S(=O)(=O)Nc3cc(-c4cc(C)cc(C)c4)[nH]n3)cc2CC1 +492589,CC(=O)N1CCc2c(cc(S(=O)(=O)Nc3n[nH]c(-c4cc(C)cc(C)c4)c3)cc2)CC1,437.16529,[M-H]-,20.0,val,CC(=O)N1CCc2ccc(S(=O)(=O)Nc3cc(-c4cc(C)cc(C)c4)[nH]n3)cc2CC1 +492590,CC(=O)N1CCc2c(cc(S(=O)(=O)Nc3n[nH]c(-c4cc(C)cc(C)c4)c3)cc2)CC1,437.16529,[M-H]-,60.0,val,CC(=O)N1CCc2ccc(S(=O)(=O)Nc3cc(-c4cc(C)cc(C)c4)[nH]n3)cc2CC1 +492591,CC(=O)N1CCc2c(cc(S(=O)(=O)Nc3n[nH]c(-c4cc(C)cc(C)c4)c3)cc2)CC1,437.16529,[M-H]-,20.0,val,CC(=O)N1CCc2ccc(S(=O)(=O)Nc3cc(-c4cc(C)cc(C)c4)[nH]n3)cc2CC1 +492592,CC(=O)N1CCc2c(cc(S(=O)(=O)Nc3n[nH]c(-c4cc(C)cc(C)c4)c3)cc2)CC1,437.16529,[M-H]-,45.0,val,CC(=O)N1CCc2ccc(S(=O)(=O)Nc3cc(-c4cc(C)cc(C)c4)[nH]n3)cc2CC1 +492593,CC(=O)N1CCc2c(cc(S(=O)(=O)Nc3n[nH]c(-c4cc(C)cc(C)c4)c3)cc2)CC1,437.16529,[M-H]-,60.0,val,CC(=O)N1CCc2ccc(S(=O)(=O)Nc3cc(-c4cc(C)cc(C)c4)[nH]n3)cc2CC1 +492594,CC(=O)N1CCc2c(cc(S(=O)(=O)Nc3n[nH]c(-c4cc(C)cc(C)c4)c3)cc2)CC1,437.16529,[M-H]-,20.0,val,CC(=O)N1CCc2ccc(S(=O)(=O)Nc3cc(-c4cc(C)cc(C)c4)[nH]n3)cc2CC1 +492595,CC(=O)N1CCc2c(cc(S(=O)(=O)Nc3n[nH]c(-c4cc(C)cc(C)c4)c3)cc2)CC1,437.16529,[M-H]-,45.0,val,CC(=O)N1CCc2ccc(S(=O)(=O)Nc3cc(-c4cc(C)cc(C)c4)[nH]n3)cc2CC1 +492596,CC(=O)N1CCc2c(cc(S(=O)(=O)Nc3n[nH]c(-c4cc(C)cc(C)c4)c3)cc2)CC1,439.17984,[M+H]+,20.0,val,CC(=O)N1CCc2ccc(S(=O)(=O)Nc3cc(-c4cc(C)cc(C)c4)[nH]n3)cc2CC1 +492597,CC(=O)N1CCc2c(cc(S(=O)(=O)Nc3n[nH]c(-c4cc(C)cc(C)c4)c3)cc2)CC1,439.17984,[M+H]+,20.0,val,CC(=O)N1CCc2ccc(S(=O)(=O)Nc3cc(-c4cc(C)cc(C)c4)[nH]n3)cc2CC1 +492598,CC(=O)N1CCc2c(cc(S(=O)(=O)Nc3n[nH]c(-c4cc(C)cc(C)c4)c3)cc2)CC1,439.17984,[M+H]+,60.0,val,CC(=O)N1CCc2ccc(S(=O)(=O)Nc3cc(-c4cc(C)cc(C)c4)[nH]n3)cc2CC1 +492599,CC(=O)N1CCc2c(cc(S(=O)(=O)Nc3n[nH]c(-c4cc(C)cc(C)c4)c3)cc2)CC1,439.17984,[M+H]+,20.0,val,CC(=O)N1CCc2ccc(S(=O)(=O)Nc3cc(-c4cc(C)cc(C)c4)[nH]n3)cc2CC1 +492600,CC(=O)N1CCc2c(cc(S(=O)(=O)Nc3n[nH]c(-c4cc(C)cc(C)c4)c3)cc2)CC1,439.17984,[M+H]+,45.0,val,CC(=O)N1CCc2ccc(S(=O)(=O)Nc3cc(-c4cc(C)cc(C)c4)[nH]n3)cc2CC1 +492601,CC(=O)N1CCc2c(cc(S(=O)(=O)Nc3n[nH]c(-c4cc(C)cc(C)c4)c3)cc2)CC1,439.17984,[M+H]+,60.0,val,CC(=O)N1CCc2ccc(S(=O)(=O)Nc3cc(-c4cc(C)cc(C)c4)[nH]n3)cc2CC1 +492602,CC(=O)N1CCc2c(cc(S(=O)(=O)Nc3n[nH]c(-c4cc(C)cc(C)c4)c3)cc2)CC1,439.17984,[M+H]+,20.0,val,CC(=O)N1CCc2ccc(S(=O)(=O)Nc3cc(-c4cc(C)cc(C)c4)[nH]n3)cc2CC1 +492603,CC(=O)N1CCc2c(cc(S(=O)(=O)Nc3n[nH]c(-c4cc(C)cc(C)c4)c3)cc2)CC1,439.17984,[M+H]+,45.0,val,CC(=O)N1CCc2ccc(S(=O)(=O)Nc3cc(-c4cc(C)cc(C)c4)[nH]n3)cc2CC1 +492604,CCn1c(C(=O)NCCc2c[nH]c3ccccc23)cc2cc(S(=O)(=O)N(C)C)ccc21,437.16529,[M-H]-,20.0,val,CCn1c(C(=O)NCCc2c[nH]c3ccccc23)cc2cc(S(=O)(=O)N(C)C)ccc21 +492605,CCn1c(C(=O)NCCc2c[nH]c3ccccc23)cc2cc(S(=O)(=O)N(C)C)ccc21,437.16529,[M-H]-,20.0,val,CCn1c(C(=O)NCCc2c[nH]c3ccccc23)cc2cc(S(=O)(=O)N(C)C)ccc21 +492606,CCn1c(C(=O)NCCc2c[nH]c3ccccc23)cc2cc(S(=O)(=O)N(C)C)ccc21,437.16529,[M-H]-,60.0,val,CCn1c(C(=O)NCCc2c[nH]c3ccccc23)cc2cc(S(=O)(=O)N(C)C)ccc21 +492607,CCn1c(C(=O)NCCc2c[nH]c3ccccc23)cc2cc(S(=O)(=O)N(C)C)ccc21,437.16529,[M-H]-,30.0,val,CCn1c(C(=O)NCCc2c[nH]c3ccccc23)cc2cc(S(=O)(=O)N(C)C)ccc21 +492608,CCn1c(C(=O)NCCc2c[nH]c3ccccc23)cc2cc(S(=O)(=O)N(C)C)ccc21,437.16529,[M-H]-,20.0,val,CCn1c(C(=O)NCCc2c[nH]c3ccccc23)cc2cc(S(=O)(=O)N(C)C)ccc21 +492609,CCn1c(C(=O)NCCc2c[nH]c3ccccc23)cc2cc(S(=O)(=O)N(C)C)ccc21,437.16529,[M-H]-,60.0,val,CCn1c(C(=O)NCCc2c[nH]c3ccccc23)cc2cc(S(=O)(=O)N(C)C)ccc21 +492610,CCn1c(C(=O)NCCc2c[nH]c3ccccc23)cc2cc(S(=O)(=O)N(C)C)ccc21,437.16529,[M-H]-,30.0,val,CCn1c(C(=O)NCCc2c[nH]c3ccccc23)cc2cc(S(=O)(=O)N(C)C)ccc21 +492611,CCn1c(C(=O)NCCc2c[nH]c3ccccc23)cc2cc(S(=O)(=O)N(C)C)ccc21,437.16529,[M-H]-,20.0,val,CCn1c(C(=O)NCCc2c[nH]c3ccccc23)cc2cc(S(=O)(=O)N(C)C)ccc21 +492612,CCn1c(C(=O)NCCc2c[nH]c3ccccc23)cc2cc(S(=O)(=O)N(C)C)ccc21,473.14196,[M+Cl]-,20.0,val,CCn1c(C(=O)NCCc2c[nH]c3ccccc23)cc2cc(S(=O)(=O)N(C)C)ccc21 +492613,CCn1c(C(=O)NCCc2c[nH]c3ccccc23)cc2cc(S(=O)(=O)N(C)C)ccc21,473.14196,[M+Cl]-,20.0,val,CCn1c(C(=O)NCCc2c[nH]c3ccccc23)cc2cc(S(=O)(=O)N(C)C)ccc21 +492614,CCn1c(C(=O)NCCc2c[nH]c3ccccc23)cc2cc(S(=O)(=O)N(C)C)ccc21,473.14196,[M+Cl]-,60.0,val,CCn1c(C(=O)NCCc2c[nH]c3ccccc23)cc2cc(S(=O)(=O)N(C)C)ccc21 +492615,CCn1c(C(=O)NCCc2c[nH]c3ccccc23)cc2cc(S(=O)(=O)N(C)C)ccc21,473.14196,[M+Cl]-,15.0,val,CCn1c(C(=O)NCCc2c[nH]c3ccccc23)cc2cc(S(=O)(=O)N(C)C)ccc21 +492616,CCn1c(C(=O)NCCc2c[nH]c3ccccc23)cc2cc(S(=O)(=O)N(C)C)ccc21,473.14196,[M+Cl]-,20.0,val,CCn1c(C(=O)NCCc2c[nH]c3ccccc23)cc2cc(S(=O)(=O)N(C)C)ccc21 +492617,CCn1c(C(=O)NCCc2c[nH]c3ccccc23)cc2cc(S(=O)(=O)N(C)C)ccc21,483.17076,[M+FA]-,20.0,val,CCn1c(C(=O)NCCc2c[nH]c3ccccc23)cc2cc(S(=O)(=O)N(C)C)ccc21 +492618,CCn1c(C(=O)NCCc2c[nH]c3ccccc23)cc2cc(S(=O)(=O)N(C)C)ccc21,483.17076,[M+FA]-,20.0,val,CCn1c(C(=O)NCCc2c[nH]c3ccccc23)cc2cc(S(=O)(=O)N(C)C)ccc21 +492619,CCn1c(C(=O)NCCc2c[nH]c3ccccc23)cc2cc(S(=O)(=O)N(C)C)ccc21,483.17076,[M+FA]-,60.0,val,CCn1c(C(=O)NCCc2c[nH]c3ccccc23)cc2cc(S(=O)(=O)N(C)C)ccc21 +492620,CCn1c(C(=O)NCCc2c[nH]c3ccccc23)cc2cc(S(=O)(=O)N(C)C)ccc21,483.17076,[M+FA]-,15.0,val,CCn1c(C(=O)NCCc2c[nH]c3ccccc23)cc2cc(S(=O)(=O)N(C)C)ccc21 +492621,CCn1c(C(=O)NCCc2c[nH]c3ccccc23)cc2cc(S(=O)(=O)N(C)C)ccc21,483.17076,[M+FA]-,20.0,val,CCn1c(C(=O)NCCc2c[nH]c3ccccc23)cc2cc(S(=O)(=O)N(C)C)ccc21 +492622,CCn1c(C(=O)NCCc2c[nH]c3ccccc23)cc2cc(S(=O)(=O)N(C)C)ccc21,483.17076,[M+FA]-,60.0,val,CCn1c(C(=O)NCCc2c[nH]c3ccccc23)cc2cc(S(=O)(=O)N(C)C)ccc21 +492623,CCn1c(C(=O)NCCc2c[nH]c3ccccc23)cc2cc(S(=O)(=O)N(C)C)ccc21,483.17076,[M+FA]-,20.0,val,CCn1c(C(=O)NCCc2c[nH]c3ccccc23)cc2cc(S(=O)(=O)N(C)C)ccc21 +492624,CCn1c(C(=O)NCCc2c[nH]c3ccccc23)cc2cc(S(=O)(=O)N(C)C)ccc21,483.17076,[M+FA]-,15.0,val,CCn1c(C(=O)NCCc2c[nH]c3ccccc23)cc2cc(S(=O)(=O)N(C)C)ccc21 +492625,COc1ccc(S(=O)(=O)Nc2ccc(CN3CCN(c4ccccn4)CC3)cc2)cc1,437.16529,[M-H]-,20.0,val,COc1ccc(S(=O)(=O)Nc2ccc(CN3CCN(c4ccccn4)CC3)cc2)cc1 +492626,COc1ccc(S(=O)(=O)Nc2ccc(CN3CCN(c4ccccn4)CC3)cc2)cc1,437.16529,[M-H]-,20.0,val,COc1ccc(S(=O)(=O)Nc2ccc(CN3CCN(c4ccccn4)CC3)cc2)cc1 +492627,COc1ccc(S(=O)(=O)Nc2ccc(CN3CCN(c4ccccn4)CC3)cc2)cc1,437.16529,[M-H]-,60.0,val,COc1ccc(S(=O)(=O)Nc2ccc(CN3CCN(c4ccccn4)CC3)cc2)cc1 +492628,COc1ccc(S(=O)(=O)Nc2ccc(CN3CCN(c4ccccn4)CC3)cc2)cc1,437.16529,[M-H]-,20.0,val,COc1ccc(S(=O)(=O)Nc2ccc(CN3CCN(c4ccccn4)CC3)cc2)cc1 +492629,COc1ccc(S(=O)(=O)Nc2ccc(CN3CCN(c4ccccn4)CC3)cc2)cc1,437.16529,[M-H]-,60.0,val,COc1ccc(S(=O)(=O)Nc2ccc(CN3CCN(c4ccccn4)CC3)cc2)cc1 +492630,COc1ccc(S(=O)(=O)Nc2ccc(CN3CCN(c4ccccn4)CC3)cc2)cc1,437.16529,[M-H]-,20.0,val,COc1ccc(S(=O)(=O)Nc2ccc(CN3CCN(c4ccccn4)CC3)cc2)cc1 +492631,COc1ccc(CC(=O)N2CCN(c3ccc(-c4nc(C)cs4)cn3)CC2)cc1OC,439.17984,[M+H]+,20.0,val,COc1ccc(CC(=O)N2CCN(c3ccc(-c4nc(C)cs4)cn3)CC2)cc1OC +492632,COc1ccc(CC(=O)N2CCN(c3ccc(-c4nc(C)cs4)cn3)CC2)cc1OC,439.17984,[M+H]+,20.0,val,COc1ccc(CC(=O)N2CCN(c3ccc(-c4nc(C)cs4)cn3)CC2)cc1OC +492633,COc1ccc(CC(=O)N2CCN(c3ccc(-c4nc(C)cs4)cn3)CC2)cc1OC,439.17984,[M+H]+,45.0,val,COc1ccc(CC(=O)N2CCN(c3ccc(-c4nc(C)cs4)cn3)CC2)cc1OC +492634,COc1ccc(CC(=O)N2CCN(c3ccc(-c4nc(C)cs4)cn3)CC2)cc1OC,439.17984,[M+H]+,60.0,val,COc1ccc(CC(=O)N2CCN(c3ccc(-c4nc(C)cs4)cn3)CC2)cc1OC +492635,COc1ccc(CC(=O)N2CCN(c3ccc(-c4nc(C)cs4)cn3)CC2)cc1OC,439.17984,[M+H]+,20.0,val,COc1ccc(CC(=O)N2CCN(c3ccc(-c4nc(C)cs4)cn3)CC2)cc1OC +492636,COc1ccc(CC(=O)N2CCN(c3ccc(-c4nc(C)cs4)cn3)CC2)cc1OC,439.17984,[M+H]+,60.0,val,COc1ccc(CC(=O)N2CCN(c3ccc(-c4nc(C)cs4)cn3)CC2)cc1OC +492637,COc1ccc(CC(=O)N2CCN(c3ccc(-c4nc(C)cs4)cn3)CC2)cc1OC,439.17984,[M+H]+,45.0,val,COc1ccc(CC(=O)N2CCN(c3ccc(-c4nc(C)cs4)cn3)CC2)cc1OC +492638,COc1ccc(CC(=O)N2CCN(c3ccc(-c4nc(C)cs4)cn3)CC2)cc1OC,439.17984,[M+H]+,20.0,val,COc1ccc(CC(=O)N2CCN(c3ccc(-c4nc(C)cs4)cn3)CC2)cc1OC +492639,COc1ccc(-c2ccc3nc(N4CCC(C(=O)N5CCOCC5)CC4)sc3n2)cc1,439.17984,[M+H]+,20.0,val,COc1ccc(-c2ccc3nc(N4CCC(C(=O)N5CCOCC5)CC4)sc3n2)cc1 +492640,COc1ccc(-c2ccc3nc(N4CCC(C(=O)N5CCOCC5)CC4)sc3n2)cc1,439.17984,[M+H]+,20.0,val,COc1ccc(-c2ccc3nc(N4CCC(C(=O)N5CCOCC5)CC4)sc3n2)cc1 +492641,COc1ccc(-c2ccc3nc(N4CCC(C(=O)N5CCOCC5)CC4)sc3n2)cc1,439.17984,[M+H]+,60.0,val,COc1ccc(-c2ccc3nc(N4CCC(C(=O)N5CCOCC5)CC4)sc3n2)cc1 +492642,COc1ccc(-c2ccc3nc(N4CCC(C(=O)N5CCOCC5)CC4)sc3n2)cc1,439.17984,[M+H]+,20.0,val,COc1ccc(-c2ccc3nc(N4CCC(C(=O)N5CCOCC5)CC4)sc3n2)cc1 +492643,COc1ccc(-c2ccc3nc(N4CCC(C(=O)N5CCOCC5)CC4)sc3n2)cc1,439.17984,[M+H]+,60.0,val,COc1ccc(-c2ccc3nc(N4CCC(C(=O)N5CCOCC5)CC4)sc3n2)cc1 +492644,CCn1c(C(=O)NCCc2c[nH]c3ccccc23)cc2cc(S(=O)(=O)N(C)C)ccc21,439.17984,[M+H]+,20.0,val,CCn1c(C(=O)NCCc2c[nH]c3ccccc23)cc2cc(S(=O)(=O)N(C)C)ccc21 +492645,CCn1c(C(=O)NCCc2c[nH]c3ccccc23)cc2cc(S(=O)(=O)N(C)C)ccc21,439.17984,[M+H]+,20.0,val,CCn1c(C(=O)NCCc2c[nH]c3ccccc23)cc2cc(S(=O)(=O)N(C)C)ccc21 +492646,CCn1c(C(=O)NCCc2c[nH]c3ccccc23)cc2cc(S(=O)(=O)N(C)C)ccc21,439.17984,[M+H]+,60.0,val,CCn1c(C(=O)NCCc2c[nH]c3ccccc23)cc2cc(S(=O)(=O)N(C)C)ccc21 +492647,CCn1c(C(=O)NCCc2c[nH]c3ccccc23)cc2cc(S(=O)(=O)N(C)C)ccc21,439.17984,[M+H]+,30.0,val,CCn1c(C(=O)NCCc2c[nH]c3ccccc23)cc2cc(S(=O)(=O)N(C)C)ccc21 +492648,CCn1c(C(=O)NCCc2c[nH]c3ccccc23)cc2cc(S(=O)(=O)N(C)C)ccc21,439.17984,[M+H]+,20.0,val,CCn1c(C(=O)NCCc2c[nH]c3ccccc23)cc2cc(S(=O)(=O)N(C)C)ccc21 +492649,COc1ccc(S(=O)(=O)Nc2ccc(CN3CCN(c4ccccn4)CC3)cc2)cc1,439.17984,[M+H]+,20.0,val,COc1ccc(S(=O)(=O)Nc2ccc(CN3CCN(c4ccccn4)CC3)cc2)cc1 +492650,COc1ccc(S(=O)(=O)Nc2ccc(CN3CCN(c4ccccn4)CC3)cc2)cc1,439.17984,[M+H]+,20.0,val,COc1ccc(S(=O)(=O)Nc2ccc(CN3CCN(c4ccccn4)CC3)cc2)cc1 +492651,COc1ccc(S(=O)(=O)Nc2ccc(CN3CCN(c4ccccn4)CC3)cc2)cc1,439.17984,[M+H]+,15.0,val,COc1ccc(S(=O)(=O)Nc2ccc(CN3CCN(c4ccccn4)CC3)cc2)cc1 +492652,COc1ccc(S(=O)(=O)Nc2ccc(CN3CCN(c4ccccn4)CC3)cc2)cc1,439.17984,[M+H]+,60.0,val,COc1ccc(S(=O)(=O)Nc2ccc(CN3CCN(c4ccccn4)CC3)cc2)cc1 +492653,COc1ccc(S(=O)(=O)Nc2ccc(CN3CCN(c4ccccn4)CC3)cc2)cc1,439.17984,[M+H]+,30.0,val,COc1ccc(S(=O)(=O)Nc2ccc(CN3CCN(c4ccccn4)CC3)cc2)cc1 +492654,COc1ccc(S(=O)(=O)Nc2ccc(CN3CCN(c4ccccn4)CC3)cc2)cc1,439.17984,[M+H]+,20.0,val,COc1ccc(S(=O)(=O)Nc2ccc(CN3CCN(c4ccccn4)CC3)cc2)cc1 +492655,COc1ccc(S(=O)(=O)Nc2ccc(CN3CCN(c4ccccn4)CC3)cc2)cc1,439.17984,[M+H]+,20.0,val,COc1ccc(S(=O)(=O)Nc2ccc(CN3CCN(c4ccccn4)CC3)cc2)cc1 +492656,COc1ccc(S(=O)(=O)Nc2ccc(CN3CCN(c4ccccn4)CC3)cc2)cc1,439.17984,[M+H]+,60.0,val,COc1ccc(S(=O)(=O)Nc2ccc(CN3CCN(c4ccccn4)CC3)cc2)cc1 +492657,COc1ccc(OCC(=O)N2CCN(c3ccc(-c4nc(C)c(C)s4)cn3)CC2)cc1,439.17984,[M+H]+,20.0,val,COc1ccc(OCC(=O)N2CCN(c3ccc(-c4nc(C)c(C)s4)cn3)CC2)cc1 +492658,COc1ccc(OCC(=O)N2CCN(c3ccc(-c4nc(C)c(C)s4)cn3)CC2)cc1,439.17984,[M+H]+,20.0,val,COc1ccc(OCC(=O)N2CCN(c3ccc(-c4nc(C)c(C)s4)cn3)CC2)cc1 +492659,COc1ccc(OCC(=O)N2CCN(c3ccc(-c4nc(C)c(C)s4)cn3)CC2)cc1,439.17984,[M+H]+,45.0,val,COc1ccc(OCC(=O)N2CCN(c3ccc(-c4nc(C)c(C)s4)cn3)CC2)cc1 +492660,COc1ccc(OCC(=O)N2CCN(c3ccc(-c4nc(C)c(C)s4)cn3)CC2)cc1,439.17984,[M+H]+,60.0,val,COc1ccc(OCC(=O)N2CCN(c3ccc(-c4nc(C)c(C)s4)cn3)CC2)cc1 +492661,COc1ccc(OCC(=O)N2CCN(c3ccc(-c4nc(C)c(C)s4)cn3)CC2)cc1,439.17984,[M+H]+,20.0,val,COc1ccc(OCC(=O)N2CCN(c3ccc(-c4nc(C)c(C)s4)cn3)CC2)cc1 +492662,COc1ccc(OCC(=O)N2CCN(c3ccc(-c4nc(C)c(C)s4)cn3)CC2)cc1,439.17984,[M+H]+,60.0,val,COc1ccc(OCC(=O)N2CCN(c3ccc(-c4nc(C)c(C)s4)cn3)CC2)cc1 +492663,COc1ccc(OCC(=O)N2CCN(c3ccc(-c4nc(C)c(C)s4)cn3)CC2)cc1,439.17984,[M+H]+,45.0,val,COc1ccc(OCC(=O)N2CCN(c3ccc(-c4nc(C)c(C)s4)cn3)CC2)cc1 +492664,COc1ccc(OCC(=O)N2CCN(c3ccc(-c4nc(C)c(C)s4)cn3)CC2)cc1,439.17984,[M+H]+,20.0,val,COc1ccc(OCC(=O)N2CCN(c3ccc(-c4nc(C)c(C)s4)cn3)CC2)cc1 +492665,Cn1c(=O)c2c(SCC(=O)N3CCC(Cc4ccccc4)CC3)ccnc2n(C)c1=O,439.17984,[M+H]+,20.0,val,Cn1c(=O)c2c(SCC(=O)N3CCC(Cc4ccccc4)CC3)ccnc2n(C)c1=O +492666,Cn1c(=O)c2c(SCC(=O)N3CCC(Cc4ccccc4)CC3)ccnc2n(C)c1=O,439.17984,[M+H]+,20.0,val,Cn1c(=O)c2c(SCC(=O)N3CCC(Cc4ccccc4)CC3)ccnc2n(C)c1=O +492667,Cn1c(=O)c2c(SCC(=O)N3CCC(Cc4ccccc4)CC3)ccnc2n(C)c1=O,439.17984,[M+H]+,45.0,val,Cn1c(=O)c2c(SCC(=O)N3CCC(Cc4ccccc4)CC3)ccnc2n(C)c1=O +492668,Cn1c(=O)c2c(SCC(=O)N3CCC(Cc4ccccc4)CC3)ccnc2n(C)c1=O,439.17984,[M+H]+,60.0,val,Cn1c(=O)c2c(SCC(=O)N3CCC(Cc4ccccc4)CC3)ccnc2n(C)c1=O +492669,Cn1c(=O)c2c(SCC(=O)N3CCC(Cc4ccccc4)CC3)ccnc2n(C)c1=O,439.17984,[M+H]+,20.0,val,Cn1c(=O)c2c(SCC(=O)N3CCC(Cc4ccccc4)CC3)ccnc2n(C)c1=O +492670,Cn1c(=O)c2c(SCC(=O)N3CCC(Cc4ccccc4)CC3)ccnc2n(C)c1=O,439.17984,[M+H]+,45.0,val,Cn1c(=O)c2c(SCC(=O)N3CCC(Cc4ccccc4)CC3)ccnc2n(C)c1=O +492671,Cn1c(=O)c2c(SCC(=O)N3CCC(Cc4ccccc4)CC3)ccnc2n(C)c1=O,439.17984,[M+H]+,60.0,val,Cn1c(=O)c2c(SCC(=O)N3CCC(Cc4ccccc4)CC3)ccnc2n(C)c1=O +492672,Cn1c(=O)c2c(SCC(=O)N3CCC(Cc4ccccc4)CC3)ccnc2n(C)c1=O,439.17984,[M+H]+,20.0,val,Cn1c(=O)c2c(SCC(=O)N3CCC(Cc4ccccc4)CC3)ccnc2n(C)c1=O +492673,O=C(/C=C/c1cc(O)c(O)cc1)OC[C@H]1O[C@@H](OCCc2cc(O)c(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,477.14024,[M-H]-,20.0,val,O=C(/C=C/c1ccc(O)c(O)c1)OC[C@H]1O[C@@H](OCCc2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O +492674,O=C(/C=C/c1cc(O)c(O)cc1)OC[C@H]1O[C@@H](OCCc2cc(O)c(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,477.14024,[M-H]-,20.0,val,O=C(/C=C/c1ccc(O)c(O)c1)OC[C@H]1O[C@@H](OCCc2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O +492675,O=C(/C=C/c1cc(O)c(O)cc1)OC[C@H]1O[C@@H](OCCc2cc(O)c(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,477.14024,[M-H]-,60.0,val,O=C(/C=C/c1ccc(O)c(O)c1)OC[C@H]1O[C@@H](OCCc2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O +492676,O=C(/C=C/c1cc(O)c(O)cc1)OC[C@H]1O[C@@H](OCCc2cc(O)c(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,477.14024,[M-H]-,20.0,val,O=C(/C=C/c1ccc(O)c(O)c1)OC[C@H]1O[C@@H](OCCc2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O +492677,O=C(/C=C/c1cc(O)c(O)cc1)OC[C@H]1O[C@@H](OCCc2cc(O)c(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,477.14024,[M-H]-,45.0,val,O=C(/C=C/c1ccc(O)c(O)c1)OC[C@H]1O[C@@H](OCCc2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O +492678,CC(=O)OC[C@H]1O[C@@H](Oc2cc(O)cc(O)c2C(=O)CCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,523.14571,[M+FA]-,20.0,val,CC(=O)OC[C@H]1O[C@@H](Oc2cc(O)cc(O)c2C(=O)CCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O +492679,CC(=O)OC[C@H]1O[C@@H](Oc2cc(O)cc(O)c2C(=O)CCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,523.14571,[M+FA]-,20.0,val,CC(=O)OC[C@H]1O[C@@H](Oc2cc(O)cc(O)c2C(=O)CCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O +492680,CC(=O)OC[C@H]1O[C@@H](Oc2cc(O)cc(O)c2C(=O)CCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,523.14571,[M+FA]-,60.0,val,CC(=O)OC[C@H]1O[C@@H](Oc2cc(O)cc(O)c2C(=O)CCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O +492681,CC(=O)OC[C@H]1O[C@@H](Oc2cc(O)cc(O)c2C(=O)CCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,523.14571,[M+FA]-,15.0,val,CC(=O)OC[C@H]1O[C@@H](Oc2cc(O)cc(O)c2C(=O)CCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O +492682,CC(=O)OC[C@H]1O[C@@H](Oc2cc(O)cc(O)c2C(=O)CCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,523.14571,[M+FA]-,20.0,val,CC(=O)OC[C@H]1O[C@@H](Oc2cc(O)cc(O)c2C(=O)CCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O +492683,O=C(/C=C/c1cc(O)c(O)cc1)O[C@H]1[C@H](O)[C@@H](O)[C@H](OCCc2cc(O)c(O)cc2)O[C@@H]1CO,496.18133,[M+NH4]+,20.0,val,O=C(/C=C/c1ccc(O)c(O)c1)O[C@H]1[C@H](O)[C@@H](O)[C@H](OCCc2ccc(O)c(O)c2)O[C@@H]1CO +492684,O=C(/C=C/c1cc(O)c(O)cc1)O[C@H]1[C@H](O)[C@@H](O)[C@H](OCCc2cc(O)c(O)cc2)O[C@@H]1CO,496.18133,[M+NH4]+,20.0,val,O=C(/C=C/c1ccc(O)c(O)c1)O[C@H]1[C@H](O)[C@@H](O)[C@H](OCCc2ccc(O)c(O)c2)O[C@@H]1CO +492685,O=C(/C=C/c1cc(O)c(O)cc1)O[C@H]1[C@H](O)[C@@H](O)[C@H](OCCc2cc(O)c(O)cc2)O[C@@H]1CO,496.18133,[M+NH4]+,60.0,val,O=C(/C=C/c1ccc(O)c(O)c1)O[C@H]1[C@H](O)[C@@H](O)[C@H](OCCc2ccc(O)c(O)c2)O[C@@H]1CO +492686,O=C(/C=C/c1cc(O)c(O)cc1)O[C@H]1[C@H](O)[C@@H](O)[C@H](OCCc2cc(O)c(O)cc2)O[C@@H]1CO,496.18133,[M+NH4]+,20.0,val,O=C(/C=C/c1ccc(O)c(O)c1)O[C@H]1[C@H](O)[C@@H](O)[C@H](OCCc2ccc(O)c(O)c2)O[C@@H]1CO +492687,O=C(/C=C/c1cc(O)c(O)cc1)O[C@H]1[C@H](O)[C@@H](O)[C@H](OCCc2cc(O)c(O)cc2)O[C@@H]1CO,496.18133,[M+NH4]+,60.0,val,O=C(/C=C/c1ccc(O)c(O)c1)O[C@H]1[C@H](O)[C@@H](O)[C@H](OCCc2ccc(O)c(O)c2)O[C@@H]1CO +492688,O=C(/C=C/c1cc(O)c(O)cc1)OC[C@H]1O[C@@H](OCCc2cc(O)c(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,479.15479,[M+H]+,20.0,val,O=C(/C=C/c1ccc(O)c(O)c1)OC[C@H]1O[C@@H](OCCc2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O +492689,O=C(/C=C/c1cc(O)c(O)cc1)OC[C@H]1O[C@@H](OCCc2cc(O)c(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,479.15479,[M+H]+,20.0,val,O=C(/C=C/c1ccc(O)c(O)c1)OC[C@H]1O[C@@H](OCCc2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O +492690,O=C(/C=C/c1cc(O)c(O)cc1)OC[C@H]1O[C@@H](OCCc2cc(O)c(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,479.15479,[M+H]+,60.0,val,O=C(/C=C/c1ccc(O)c(O)c1)OC[C@H]1O[C@@H](OCCc2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O +492691,O=C(/C=C/c1cc(O)c(O)cc1)OC[C@H]1O[C@@H](OCCc2cc(O)c(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,479.15479,[M+H]+,15.0,val,O=C(/C=C/c1ccc(O)c(O)c1)OC[C@H]1O[C@@H](OCCc2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O +492692,O=C(/C=C/c1cc(O)c(O)cc1)OC[C@H]1O[C@@H](OCCc2cc(O)c(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,479.15479,[M+H]+,20.0,val,O=C(/C=C/c1ccc(O)c(O)c1)OC[C@H]1O[C@@H](OCCc2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O +492693,O=C(/C=C/c1cc(O)c(O)cc1)OC[C@H]1O[C@@H](OCCc2cc(O)c(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,496.18133,[M+NH4]+,20.0,val,O=C(/C=C/c1ccc(O)c(O)c1)OC[C@H]1O[C@@H](OCCc2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O +492694,O=C(/C=C/c1cc(O)c(O)cc1)OC[C@H]1O[C@@H](OCCc2cc(O)c(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,496.18133,[M+NH4]+,20.0,val,O=C(/C=C/c1ccc(O)c(O)c1)OC[C@H]1O[C@@H](OCCc2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O +492695,O=C(/C=C/c1cc(O)c(O)cc1)OC[C@H]1O[C@@H](OCCc2cc(O)c(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,496.18133,[M+NH4]+,60.0,val,O=C(/C=C/c1ccc(O)c(O)c1)OC[C@H]1O[C@@H](OCCc2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O +492696,O=C(/C=C/c1cc(O)c(O)cc1)OC[C@H]1O[C@@H](OCCc2cc(O)c(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,496.18133,[M+NH4]+,15.0,val,O=C(/C=C/c1ccc(O)c(O)c1)OC[C@H]1O[C@@H](OCCc2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O +492697,O=C(/C=C/c1cc(O)c(O)cc1)OC[C@H]1O[C@@H](OCCc2cc(O)c(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,496.18133,[M+NH4]+,20.0,val,O=C(/C=C/c1ccc(O)c(O)c1)OC[C@H]1O[C@@H](OCCc2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O +492698,O=C1CCc2c(cc(OCCCCN3CCN(c4c(Cl)c(Cl)ccc4)CC3)cc2)N1,492.14623,[M+FA]-,20.0,val,O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1 +492699,O=C1CCc2c(cc(OCCCCN3CCN(c4c(Cl)c(Cl)ccc4)CC3)cc2)N1,492.14623,[M+FA]-,20.0,val,O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1 +492700,O=C1CCc2c(cc(OCCCCN3CCN(c4c(Cl)c(Cl)ccc4)CC3)cc2)N1,492.14623,[M+FA]-,60.0,val,O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1 +492701,O=C1CCc2c(cc(OCCCCN3CCN(c4c(Cl)c(Cl)ccc4)CC3)cc2)N1,492.14623,[M+FA]-,15.0,val,O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1 +492702,O=C1CCc2c(cc(OCCCCN3CCN(c4c(Cl)c(Cl)ccc4)CC3)cc2)N1,492.14623,[M+FA]-,20.0,val,O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1 +492703,O=C1CCc2c(cc(OCCCCN3CCN(c4c(Cl)c(Cl)ccc4)CC3)cc2)N1,448.15531,[M+H]+,20.0,val,O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1 +492704,O=C1CCc2c(cc(OCCCCN3CCN(c4c(Cl)c(Cl)ccc4)CC3)cc2)N1,448.15531,[M+H]+,20.0,val,O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1 +492705,O=C1CCc2c(cc(OCCCCN3CCN(c4c(Cl)c(Cl)ccc4)CC3)cc2)N1,448.15531,[M+H]+,60.0,val,O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1 +492706,O=C1CCc2c(cc(OCCCCN3CCN(c4c(Cl)c(Cl)ccc4)CC3)cc2)N1,448.15531,[M+H]+,20.0,val,O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1 +492707,O=C1CCc2c(cc(OCCCCN3CCN(c4c(Cl)c(Cl)ccc4)CC3)cc2)N1,448.15531,[M+H]+,45.0,val,O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1 +492708,Cc1c(CCN2CCC(c3noc4c3ccc(F)c4)CC2)c(=O)n2CCCC(O)c2n1,427.214,[M+H]+,20.0,val,Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2O +492709,Cc1c(CCN2CCC(c3noc4c3ccc(F)c4)CC2)c(=O)n2CCCC(O)c2n1,427.214,[M+H]+,20.0,val,Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2O +492710,Cc1c(CCN2CCC(c3noc4c3ccc(F)c4)CC2)c(=O)n2CCCC(O)c2n1,427.214,[M+H]+,60.0,val,Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2O +492711,Cc1c(CCN2CCC(c3noc4c3ccc(F)c4)CC2)c(=O)n2CCCC(O)c2n1,427.214,[M+H]+,20.0,val,Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2O +492712,Cc1c(CCN2CCC(c3noc4c3ccc(F)c4)CC2)c(=O)n2CCCC(O)c2n1,427.214,[M+H]+,45.0,val,Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2O +492713,Cc1c(CCN2CCC(c3noc4c3ccc(F)c4)CC2)c(=O)n2CCCC(O)c2n1,427.214,[M+H]+,60.0,val,Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2O +492714,Cc1c(CCN2CCC(c3noc4c3ccc(F)c4)CC2)c(=O)n2CCCC(O)c2n1,427.214,[M+H]+,20.0,val,Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2O +492715,Cc1c(CCN2CCC(c3noc4c3ccc(F)c4)CC2)c(=O)n2CCCC(O)c2n1,427.214,[M+H]+,45.0,val,Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2O +492716,Cc1c(CCN2CCC(c3noc4c3ccc(F)c4)CC2)c(=O)n2CCCC(O)c2n1,427.214,[M+H]+,20.0,val,Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2O +492717,Cc1c(CCN2CCC(c3noc4c3ccc(F)c4)CC2)c(=O)n2CCCC(O)c2n1,427.214,[M+H]+,20.0,val,Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2O +492718,Cc1c(CCN2CCC(c3noc4c3ccc(F)c4)CC2)c(=O)n2CCCC(O)c2n1,427.214,[M+H]+,60.0,val,Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2O +492719,Cc1c(CCN2CCC(c3noc4c3ccc(F)c4)CC2)c(=O)n2CCCC(O)c2n1,427.214,[M+H]+,20.0,val,Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2O +492720,Cc1c(CCN2CCC(c3noc4c3ccc(F)c4)CC2)c(=O)n2CCCC(O)c2n1,427.214,[M+H]+,45.0,val,Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2O +492721,Cc1c(CCN2CCC(c3noc4c3ccc(F)c4)CC2)c(=O)n2CCCC(O)c2n1,427.214,[M+H]+,60.0,val,Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2O +492722,Cc1c(CCN2CCC(c3noc4c3ccc(F)c4)CC2)c(=O)n2CCCC(O)c2n1,427.214,[M+H]+,20.0,val,Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2O +492723,Cc1c(CCN2CCC(c3noc4c3ccc(F)c4)CC2)c(=O)n2CCCC(O)c2n1,427.214,[M+H]+,45.0,val,Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2O +492724,O=C(c1ccc(N2CCOCC2)cc1)N1CC2CCCC2(COc2ncc(F)cn2)C1,427.214,[M+H]+,20.0,val,O=C(c1ccc(N2CCOCC2)cc1)N1CC2CCCC2(COc2ncc(F)cn2)C1 +492725,O=C(c1ccc(N2CCOCC2)cc1)N1CC2CCCC2(COc2ncc(F)cn2)C1,427.214,[M+H]+,20.0,val,O=C(c1ccc(N2CCOCC2)cc1)N1CC2CCCC2(COc2ncc(F)cn2)C1 +492726,O=C(c1ccc(N2CCOCC2)cc1)N1CC2CCCC2(COc2ncc(F)cn2)C1,427.214,[M+H]+,60.0,val,O=C(c1ccc(N2CCOCC2)cc1)N1CC2CCCC2(COc2ncc(F)cn2)C1 +492727,O=C(c1ccc(N2CCOCC2)cc1)N1CC2CCCC2(COc2ncc(F)cn2)C1,427.214,[M+H]+,30.0,val,O=C(c1ccc(N2CCOCC2)cc1)N1CC2CCCC2(COc2ncc(F)cn2)C1 +492728,O=C(c1ccc(N2CCOCC2)cc1)N1CC2CCCC2(COc2ncc(F)cn2)C1,427.214,[M+H]+,20.0,val,O=C(c1ccc(N2CCOCC2)cc1)N1CC2CCCC2(COc2ncc(F)cn2)C1 +492729,O=C(c1ccc(N2CCOCC2)cc1)N1CC2CCCC2(COc2ncc(F)cn2)C1,427.214,[M+H]+,60.0,val,O=C(c1ccc(N2CCOCC2)cc1)N1CC2CCCC2(COc2ncc(F)cn2)C1 +492730,O=C(c1ccc(N2CCOCC2)cc1)N1CC2CCCC2(COc2ncc(F)cn2)C1,427.214,[M+H]+,20.0,val,O=C(c1ccc(N2CCOCC2)cc1)N1CC2CCCC2(COc2ncc(F)cn2)C1 +492731,O=C(c1ccc(N2CCOCC2)cc1)N1CC2CCCC2(COc2ncc(F)cn2)C1,427.214,[M+H]+,30.0,val,O=C(c1ccc(N2CCOCC2)cc1)N1CC2CCCC2(COc2ncc(F)cn2)C1 +492732,Cc1c(C(=O)NC[C@H](O)CN2CCOCC2)c(C)c(/C=C2\C(=O)Nc3c2cc(F)cc3)[nH]1,441.19436,[M-H]-,20.0,val,Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NC[C@H](O)CN1CCOCC1 +492733,Cc1c(C(=O)NC[C@H](O)CN2CCOCC2)c(C)c(/C=C2\C(=O)Nc3c2cc(F)cc3)[nH]1,441.19436,[M-H]-,20.0,val,Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NC[C@H](O)CN1CCOCC1 +492734,Cc1c(C(=O)NC[C@H](O)CN2CCOCC2)c(C)c(/C=C2\C(=O)Nc3c2cc(F)cc3)[nH]1,441.19436,[M-H]-,60.0,val,Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NC[C@H](O)CN1CCOCC1 +492735,Cc1c(C(=O)NC[C@H](O)CN2CCOCC2)c(C)c(/C=C2\C(=O)Nc3c2cc(F)cc3)[nH]1,441.19436,[M-H]-,20.0,val,Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NC[C@H](O)CN1CCOCC1 +492736,Cc1c(C(=O)NC[C@H](O)CN2CCOCC2)c(C)c(/C=C2\C(=O)Nc3c2cc(F)cc3)[nH]1,441.19436,[M-H]-,45.0,val,Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NC[C@H](O)CN1CCOCC1 +492737,Cc1c(C(=O)NC[C@H](O)CN2CCOCC2)c(C)c(/C=C2\C(=O)Nc3c2cc(F)cc3)[nH]1,441.19436,[M-H]-,60.0,val,Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NC[C@H](O)CN1CCOCC1 +492738,Cc1c(C(=O)NC[C@H](O)CN2CCOCC2)c(C)c(/C=C2\C(=O)Nc3c2cc(F)cc3)[nH]1,441.19436,[M-H]-,20.0,val,Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NC[C@H](O)CN1CCOCC1 +492739,Cc1c(C(=O)NC[C@H](O)CN2CCOCC2)c(C)c(/C=C2\C(=O)Nc3c2cc(F)cc3)[nH]1,477.17104,[M+Cl]-,20.0,val,Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NC[C@H](O)CN1CCOCC1 +492740,Cc1c(C(=O)NC[C@H](O)CN2CCOCC2)c(C)c(/C=C2\C(=O)Nc3c2cc(F)cc3)[nH]1,477.17104,[M+Cl]-,20.0,val,Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NC[C@H](O)CN1CCOCC1 +492741,Cc1c(C(=O)NC[C@H](O)CN2CCOCC2)c(C)c(/C=C2\C(=O)Nc3c2cc(F)cc3)[nH]1,477.17104,[M+Cl]-,60.0,val,Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NC[C@H](O)CN1CCOCC1 +492742,Cc1c(C(=O)NC[C@H](O)CN2CCOCC2)c(C)c(/C=C2\C(=O)Nc3c2cc(F)cc3)[nH]1,477.17104,[M+Cl]-,15.0,val,Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NC[C@H](O)CN1CCOCC1 +492743,Cc1c(C(=O)NC[C@H](O)CN2CCOCC2)c(C)c(/C=C2\C(=O)Nc3c2cc(F)cc3)[nH]1,477.17104,[M+Cl]-,20.0,val,Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NC[C@H](O)CN1CCOCC1 +492744,Cc1c(C(=O)NCC(O)CN2CCOCC2)c(C)c(/C=C2\C(=O)Nc3c2cc(F)cc3)[nH]1,441.19436,[M-H]-,45.0,val,Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NCC(O)CN1CCOCC1 +492745,Cc1c(C(=O)NCC(O)CN2CCOCC2)c(C)c(/C=C2\C(=O)Nc3c2cc(F)cc3)[nH]1,441.19436,[M-H]-,45.0,val,Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NCC(O)CN1CCOCC1 +492746,Cc1c(C(=O)NCC(O)CN2CCOCC2)c(C)c(/C=C2\C(=O)Nc3c2cc(F)cc3)[nH]1,441.19436,[M-H]-,20.0,val,Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NCC(O)CN1CCOCC1 +492747,Cc1c(C(=O)NCC(O)CN2CCOCC2)c(C)c(/C=C2\C(=O)Nc3c2cc(F)cc3)[nH]1,441.19436,[M-H]-,60.0,val,Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NCC(O)CN1CCOCC1 +492748,Cc1c(C(=O)NCC(O)CN2CCOCC2)c(C)c(/C=C2\C(=O)Nc3c2cc(F)cc3)[nH]1,441.19436,[M-H]-,45.0,val,Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NCC(O)CN1CCOCC1 +492749,COc1c(OC)cc2c(N[C@@H]3CNC[C@H]3C(C)(C)O)nc(-c3c(O)ccc(F)c3)nc2c1,441.19436,[M-H]-,20.0,val,COc1cc2nc(-c3cc(F)ccc3O)nc(N[C@@H]3CNC[C@H]3C(C)(C)O)c2cc1OC +492750,COc1c(OC)cc2c(N[C@@H]3CNC[C@H]3C(C)(C)O)nc(-c3c(O)ccc(F)c3)nc2c1,441.19436,[M-H]-,20.0,val,COc1cc2nc(-c3cc(F)ccc3O)nc(N[C@@H]3CNC[C@H]3C(C)(C)O)c2cc1OC +492751,COc1c(OC)cc2c(N[C@@H]3CNC[C@H]3C(C)(C)O)nc(-c3c(O)ccc(F)c3)nc2c1,441.19436,[M-H]-,60.0,val,COc1cc2nc(-c3cc(F)ccc3O)nc(N[C@@H]3CNC[C@H]3C(C)(C)O)c2cc1OC +492752,COc1c(OC)cc2c(N[C@@H]3CNC[C@H]3C(C)(C)O)nc(-c3c(O)ccc(F)c3)nc2c1,441.19436,[M-H]-,20.0,val,COc1cc2nc(-c3cc(F)ccc3O)nc(N[C@@H]3CNC[C@H]3C(C)(C)O)c2cc1OC +492753,COc1c(OC)cc2c(N[C@@H]3CNC[C@H]3C(C)(C)O)nc(-c3c(O)ccc(F)c3)nc2c1,441.19436,[M-H]-,45.0,val,COc1cc2nc(-c3cc(F)ccc3O)nc(N[C@@H]3CNC[C@H]3C(C)(C)O)c2cc1OC +492754,COc1c(OC)cc2c(N[C@@H]3CNC[C@H]3C(C)(C)O)nc(-c3c(O)ccc(F)c3)nc2c1,477.17104,[M+Cl]-,20.0,val,COc1cc2nc(-c3cc(F)ccc3O)nc(N[C@@H]3CNC[C@H]3C(C)(C)O)c2cc1OC +492755,COc1c(OC)cc2c(N[C@@H]3CNC[C@H]3C(C)(C)O)nc(-c3c(O)ccc(F)c3)nc2c1,477.17104,[M+Cl]-,20.0,val,COc1cc2nc(-c3cc(F)ccc3O)nc(N[C@@H]3CNC[C@H]3C(C)(C)O)c2cc1OC +492756,COc1c(OC)cc2c(N[C@@H]3CNC[C@H]3C(C)(C)O)nc(-c3c(O)ccc(F)c3)nc2c1,477.17104,[M+Cl]-,60.0,val,COc1cc2nc(-c3cc(F)ccc3O)nc(N[C@@H]3CNC[C@H]3C(C)(C)O)c2cc1OC +492757,COc1c(OC)cc2c(N[C@@H]3CNC[C@H]3C(C)(C)O)nc(-c3c(O)ccc(F)c3)nc2c1,477.17104,[M+Cl]-,15.0,val,COc1cc2nc(-c3cc(F)ccc3O)nc(N[C@@H]3CNC[C@H]3C(C)(C)O)c2cc1OC +492758,COc1c(OC)cc2c(N[C@@H]3CNC[C@H]3C(C)(C)O)nc(-c3c(O)ccc(F)c3)nc2c1,477.17104,[M+Cl]-,20.0,val,COc1cc2nc(-c3cc(F)ccc3O)nc(N[C@@H]3CNC[C@H]3C(C)(C)O)c2cc1OC +492759,COc1c(OC)cc2c(N[C@@H]3CNC[C@H]3C(C)(C)O)nc(-c3c(O)ccc(F)c3)nc2c1,487.19984,[M+FA]-,20.0,val,COc1cc2nc(-c3cc(F)ccc3O)nc(N[C@@H]3CNC[C@H]3C(C)(C)O)c2cc1OC +492760,COc1c(OC)cc2c(N[C@@H]3CNC[C@H]3C(C)(C)O)nc(-c3c(O)ccc(F)c3)nc2c1,487.19984,[M+FA]-,20.0,val,COc1cc2nc(-c3cc(F)ccc3O)nc(N[C@@H]3CNC[C@H]3C(C)(C)O)c2cc1OC +492761,COc1c(OC)cc2c(N[C@@H]3CNC[C@H]3C(C)(C)O)nc(-c3c(O)ccc(F)c3)nc2c1,487.19984,[M+FA]-,60.0,val,COc1cc2nc(-c3cc(F)ccc3O)nc(N[C@@H]3CNC[C@H]3C(C)(C)O)c2cc1OC +492762,COc1c(OC)cc2c(N[C@@H]3CNC[C@H]3C(C)(C)O)nc(-c3c(O)ccc(F)c3)nc2c1,487.19984,[M+FA]-,15.0,val,COc1cc2nc(-c3cc(F)ccc3O)nc(N[C@@H]3CNC[C@H]3C(C)(C)O)c2cc1OC +492763,COc1c(OC)cc2c(N[C@@H]3CNC[C@H]3C(C)(C)O)nc(-c3c(O)ccc(F)c3)nc2c1,487.19984,[M+FA]-,20.0,val,COc1cc2nc(-c3cc(F)ccc3O)nc(N[C@@H]3CNC[C@H]3C(C)(C)O)c2cc1OC +492764,COc1c(OC)cc2c(N[C@@H]3CNC[C@H]3C(C)(C)O)nc(-c3c(O)ccc(F)c3)nc2c1,443.20891,[M+H]+,20.0,val,COc1cc2nc(-c3cc(F)ccc3O)nc(N[C@@H]3CNC[C@H]3C(C)(C)O)c2cc1OC +492765,COc1c(OC)cc2c(N[C@@H]3CNC[C@H]3C(C)(C)O)nc(-c3c(O)ccc(F)c3)nc2c1,443.20891,[M+H]+,20.0,val,COc1cc2nc(-c3cc(F)ccc3O)nc(N[C@@H]3CNC[C@H]3C(C)(C)O)c2cc1OC +492766,COc1c(OC)cc2c(N[C@@H]3CNC[C@H]3C(C)(C)O)nc(-c3c(O)ccc(F)c3)nc2c1,443.20891,[M+H]+,60.0,val,COc1cc2nc(-c3cc(F)ccc3O)nc(N[C@@H]3CNC[C@H]3C(C)(C)O)c2cc1OC +492767,COc1c(OC)cc2c(N[C@@H]3CNC[C@H]3C(C)(C)O)nc(-c3c(O)ccc(F)c3)nc2c1,443.20891,[M+H]+,20.0,val,COc1cc2nc(-c3cc(F)ccc3O)nc(N[C@@H]3CNC[C@H]3C(C)(C)O)c2cc1OC +492768,COc1c(OC)cc2c(N[C@@H]3CNC[C@H]3C(C)(C)O)nc(-c3c(O)ccc(F)c3)nc2c1,443.20891,[M+H]+,45.0,val,COc1cc2nc(-c3cc(F)ccc3O)nc(N[C@@H]3CNC[C@H]3C(C)(C)O)c2cc1OC +492769,Cc1c(C(=O)NC[C@H](O)CN2CCOCC2)c(C)c(/C=C2\C(=O)Nc3c2cc(F)cc3)[nH]1,443.20891,[M+H]+,20.0,val,Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NC[C@H](O)CN1CCOCC1 +492770,Cc1c(C(=O)NC[C@H](O)CN2CCOCC2)c(C)c(/C=C2\C(=O)Nc3c2cc(F)cc3)[nH]1,443.20891,[M+H]+,20.0,val,Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NC[C@H](O)CN1CCOCC1 +492771,Cc1c(C(=O)NC[C@H](O)CN2CCOCC2)c(C)c(/C=C2\C(=O)Nc3c2cc(F)cc3)[nH]1,443.20891,[M+H]+,60.0,val,Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NC[C@H](O)CN1CCOCC1 +492772,Cc1c(C(=O)NC[C@H](O)CN2CCOCC2)c(C)c(/C=C2\C(=O)Nc3c2cc(F)cc3)[nH]1,443.20891,[M+H]+,30.0,val,Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NC[C@H](O)CN1CCOCC1 +492773,Cc1c(C(=O)NC[C@H](O)CN2CCOCC2)c(C)c(/C=C2\C(=O)Nc3c2cc(F)cc3)[nH]1,443.20891,[M+H]+,20.0,val,Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NC[C@H](O)CN1CCOCC1 +492774,Cc1c(C(=O)NC[C@H](O)CN2CCOCC2)c(C)c(/C=C2\C(=O)Nc3c2cc(F)cc3)[nH]1,443.20891,[M+H]+,60.0,val,Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NC[C@H](O)CN1CCOCC1 +492775,Cc1c(C(=O)NC[C@H](O)CN2CCOCC2)c(C)c(/C=C2\C(=O)Nc3c2cc(F)cc3)[nH]1,443.20891,[M+H]+,30.0,val,Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NC[C@H](O)CN1CCOCC1 +492776,Cc1c(C(=O)NC[C@H](O)CN2CCOCC2)c(C)c(/C=C2\C(=O)Nc3c2cc(F)cc3)[nH]1,443.20891,[M+H]+,20.0,val,Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NC[C@H](O)CN1CCOCC1 +492777,Cc1c(C(=O)NCC(O)CN2CCOCC2)c(C)c(/C=C2\C(=O)Nc3c2cc(F)cc3)[nH]1,443.20891,[M+H]+,20.0,val,Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NCC(O)CN1CCOCC1 +492778,Cc1c(C(=O)NCC(O)CN2CCOCC2)c(C)c(/C=C2\C(=O)Nc3c2cc(F)cc3)[nH]1,443.20891,[M+H]+,20.0,val,Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NCC(O)CN1CCOCC1 +492779,Cc1c(C(=O)NCC(O)CN2CCOCC2)c(C)c(/C=C2\C(=O)Nc3c2cc(F)cc3)[nH]1,443.20891,[M+H]+,60.0,val,Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NCC(O)CN1CCOCC1 +492780,Cc1c(C(=O)NCC(O)CN2CCOCC2)c(C)c(/C=C2\C(=O)Nc3c2cc(F)cc3)[nH]1,443.20891,[M+H]+,30.0,val,Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NCC(O)CN1CCOCC1 +492781,Cc1c(C(=O)NCC(O)CN2CCOCC2)c(C)c(/C=C2\C(=O)Nc3c2cc(F)cc3)[nH]1,443.20891,[M+H]+,20.0,val,Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NCC(O)CN1CCOCC1 +492782,Cc1c(C(=O)NCC(O)CN2CCOCC2)c(C)c(/C=C2\C(=O)Nc3c2cc(F)cc3)[nH]1,443.20891,[M+H]+,60.0,val,Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NCC(O)CN1CCOCC1 +492783,Cc1c(C(=O)NCC(O)CN2CCOCC2)c(C)c(/C=C2\C(=O)Nc3c2cc(F)cc3)[nH]1,443.20891,[M+H]+,30.0,val,Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NCC(O)CN1CCOCC1 +492784,Cc1c(C(=O)NCC(O)CN2CCOCC2)c(C)c(/C=C2\C(=O)Nc3c2cc(F)cc3)[nH]1,443.20891,[M+H]+,20.0,val,Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NCC(O)CN1CCOCC1 +492785,CN(Cc1c2c(nn1C)CCCC2)C1CN(c2ccc(-c3ccc(F)cc3)nn2)C1,407.2354,[M+H]+,20.0,val,CN(Cc1c2c(nn1C)CCCC2)C1CN(c2ccc(-c3ccc(F)cc3)nn2)C1 +492786,CN(Cc1c2c(nn1C)CCCC2)C1CN(c2ccc(-c3ccc(F)cc3)nn2)C1,407.2354,[M+H]+,20.0,val,CN(Cc1c2c(nn1C)CCCC2)C1CN(c2ccc(-c3ccc(F)cc3)nn2)C1 +492787,CN(Cc1c2c(nn1C)CCCC2)C1CN(c2ccc(-c3ccc(F)cc3)nn2)C1,407.2354,[M+H]+,60.0,val,CN(Cc1c2c(nn1C)CCCC2)C1CN(c2ccc(-c3ccc(F)cc3)nn2)C1 +492788,CN(Cc1c2c(nn1C)CCCC2)C1CN(c2ccc(-c3ccc(F)cc3)nn2)C1,407.2354,[M+H]+,30.0,val,CN(Cc1c2c(nn1C)CCCC2)C1CN(c2ccc(-c3ccc(F)cc3)nn2)C1 +492789,CN(Cc1c2c(nn1C)CCCC2)C1CN(c2ccc(-c3ccc(F)cc3)nn2)C1,407.2354,[M+H]+,20.0,val,CN(Cc1c2c(nn1C)CCCC2)C1CN(c2ccc(-c3ccc(F)cc3)nn2)C1 +492790,CC(C)N(CCCCO)c1cnc(-c2ccccc2)c(-c2ccccc2)n1,362.22269,[M+H]+,20.0,val,CC(C)N(CCCCO)c1cnc(-c2ccccc2)c(-c2ccccc2)n1 +492791,CC(C)N(CCCCO)c1cnc(-c2ccccc2)c(-c2ccccc2)n1,362.22269,[M+H]+,20.0,val,CC(C)N(CCCCO)c1cnc(-c2ccccc2)c(-c2ccccc2)n1 +492792,CC(C)N(CCCCO)c1cnc(-c2ccccc2)c(-c2ccccc2)n1,362.22269,[M+H]+,45.0,val,CC(C)N(CCCCO)c1cnc(-c2ccccc2)c(-c2ccccc2)n1 +492793,CC(C)N(CCCCO)c1cnc(-c2ccccc2)c(-c2ccccc2)n1,362.22269,[M+H]+,60.0,val,CC(C)N(CCCCO)c1cnc(-c2ccccc2)c(-c2ccccc2)n1 +492794,CC(C)N(CCCCO)c1cnc(-c2ccccc2)c(-c2ccccc2)n1,362.22269,[M+H]+,20.0,val,CC(C)N(CCCCO)c1cnc(-c2ccccc2)c(-c2ccccc2)n1 +492795,CC(C)N(CCCCO)c1cnc(-c2ccccc2)c(-c2ccccc2)n1,362.22269,[M+H]+,60.0,val,CC(C)N(CCCCO)c1cnc(-c2ccccc2)c(-c2ccccc2)n1 +492796,CC(C)N(CCCCO)c1cnc(-c2ccccc2)c(-c2ccccc2)n1,362.22269,[M+H]+,20.0,val,CC(C)N(CCCCO)c1cnc(-c2ccccc2)c(-c2ccccc2)n1 +492797,CC(C)N(CCCCO)c1cnc(-c2ccccc2)c(-c2ccccc2)n1,362.22269,[M+H]+,45.0,val,CC(C)N(CCCCO)c1cnc(-c2ccccc2)c(-c2ccccc2)n1 +492798,O=C(NC1CCCCCC1CO)C(c1ccccc1)n1cnc2ccccc21,376.20305,[M-H]-,20.0,val,O=C(NC1CCCCCC1CO)C(c1ccccc1)n1cnc2ccccc21 +492799,O=C(NC1CCCCCC1CO)C(c1ccccc1)n1cnc2ccccc21,376.20305,[M-H]-,20.0,val,O=C(NC1CCCCCC1CO)C(c1ccccc1)n1cnc2ccccc21 +492800,O=C(NC1CCCCCC1CO)C(c1ccccc1)n1cnc2ccccc21,376.20305,[M-H]-,60.0,val,O=C(NC1CCCCCC1CO)C(c1ccccc1)n1cnc2ccccc21 +492801,O=C(NC1CCCCCC1CO)C(c1ccccc1)n1cnc2ccccc21,376.20305,[M-H]-,30.0,val,O=C(NC1CCCCCC1CO)C(c1ccccc1)n1cnc2ccccc21 +492802,O=C(NC1CCCCCC1CO)C(c1ccccc1)n1cnc2ccccc21,376.20305,[M-H]-,20.0,val,O=C(NC1CCCCCC1CO)C(c1ccccc1)n1cnc2ccccc21 +492803,O=C(NC1CCCCCC1CO)C(c1ccccc1)n1cnc2ccccc21,376.20305,[M-H]-,60.0,val,O=C(NC1CCCCCC1CO)C(c1ccccc1)n1cnc2ccccc21 +492804,O=C(NC1CCCCCC1CO)C(c1ccccc1)n1cnc2ccccc21,376.20305,[M-H]-,30.0,val,O=C(NC1CCCCCC1CO)C(c1ccccc1)n1cnc2ccccc21 +492805,O=C(NC1CCCCCC1CO)C(c1ccccc1)n1cnc2ccccc21,376.20305,[M-H]-,20.0,val,O=C(NC1CCCCCC1CO)C(c1ccccc1)n1cnc2ccccc21 +492806,O=C(NC1CCCCCC1CO)C(c1ccccc1)n1cnc2ccccc21,412.17973,[M+Cl]-,20.0,val,O=C(NC1CCCCCC1CO)C(c1ccccc1)n1cnc2ccccc21 +492807,O=C(NC1CCCCCC1CO)C(c1ccccc1)n1cnc2ccccc21,412.17973,[M+Cl]-,20.0,val,O=C(NC1CCCCCC1CO)C(c1ccccc1)n1cnc2ccccc21 +492808,O=C(NC1CCCCCC1CO)C(c1ccccc1)n1cnc2ccccc21,412.17973,[M+Cl]-,60.0,val,O=C(NC1CCCCCC1CO)C(c1ccccc1)n1cnc2ccccc21 +492809,O=C(NC1CCCCCC1CO)C(c1ccccc1)n1cnc2ccccc21,412.17973,[M+Cl]-,15.0,val,O=C(NC1CCCCCC1CO)C(c1ccccc1)n1cnc2ccccc21 +492810,O=C(NC1CCCCCC1CO)C(c1ccccc1)n1cnc2ccccc21,412.17973,[M+Cl]-,20.0,val,O=C(NC1CCCCCC1CO)C(c1ccccc1)n1cnc2ccccc21 +492811,O=C(NC1CCCCCC1CO)C(c1ccccc1)n1cnc2ccccc21,412.17973,[M+Cl]-,60.0,val,O=C(NC1CCCCCC1CO)C(c1ccccc1)n1cnc2ccccc21 +492812,O=C(NC1CCCCCC1CO)C(c1ccccc1)n1cnc2ccccc21,412.17973,[M+Cl]-,15.0,val,O=C(NC1CCCCCC1CO)C(c1ccccc1)n1cnc2ccccc21 +492813,O=C(NC1CCCCCC1CO)C(c1ccccc1)n1cnc2ccccc21,412.17973,[M+Cl]-,20.0,val,O=C(NC1CCCCCC1CO)C(c1ccccc1)n1cnc2ccccc21 +492814,O=C(NC1CCCCCC1CO)C(c1ccccc1)n1cnc2ccccc21,422.20853,[M+FA]-,20.0,val,O=C(NC1CCCCCC1CO)C(c1ccccc1)n1cnc2ccccc21 +492815,O=C(NC1CCCCCC1CO)C(c1ccccc1)n1cnc2ccccc21,422.20853,[M+FA]-,20.0,val,O=C(NC1CCCCCC1CO)C(c1ccccc1)n1cnc2ccccc21 +492816,O=C(NC1CCCCCC1CO)C(c1ccccc1)n1cnc2ccccc21,422.20853,[M+FA]-,60.0,val,O=C(NC1CCCCCC1CO)C(c1ccccc1)n1cnc2ccccc21 +492817,O=C(NC1CCCCCC1CO)C(c1ccccc1)n1cnc2ccccc21,422.20853,[M+FA]-,15.0,val,O=C(NC1CCCCCC1CO)C(c1ccccc1)n1cnc2ccccc21 +492818,O=C(NC1CCCCCC1CO)C(c1ccccc1)n1cnc2ccccc21,422.20853,[M+FA]-,20.0,val,O=C(NC1CCCCCC1CO)C(c1ccccc1)n1cnc2ccccc21 +492819,O=C(N[C@H]1C[C@@H]1c1cnccc1)C1CCN(C(=O)CCc2ccccc2)CC1,422.20853,[M+FA]-,20.0,val,O=C(N[C@H]1C[C@@H]1c1cccnc1)C1CCN(C(=O)CCc2ccccc2)CC1 +492820,O=C(N[C@H]1C[C@@H]1c1cnccc1)C1CCN(C(=O)CCc2ccccc2)CC1,422.20853,[M+FA]-,20.0,val,O=C(N[C@H]1C[C@@H]1c1cccnc1)C1CCN(C(=O)CCc2ccccc2)CC1 +492821,O=C(N[C@H]1C[C@@H]1c1cnccc1)C1CCN(C(=O)CCc2ccccc2)CC1,422.20853,[M+FA]-,60.0,val,O=C(N[C@H]1C[C@@H]1c1cccnc1)C1CCN(C(=O)CCc2ccccc2)CC1 +492822,O=C(N[C@H]1C[C@@H]1c1cnccc1)C1CCN(C(=O)CCc2ccccc2)CC1,422.20853,[M+FA]-,15.0,val,O=C(N[C@H]1C[C@@H]1c1cccnc1)C1CCN(C(=O)CCc2ccccc2)CC1 +492823,O=C(N[C@H]1C[C@@H]1c1cnccc1)C1CCN(C(=O)CCc2ccccc2)CC1,422.20853,[M+FA]-,20.0,val,O=C(N[C@H]1C[C@@H]1c1cccnc1)C1CCN(C(=O)CCc2ccccc2)CC1 +492824,O=C(N[C@H]1C[C@@H]1c1cnccc1)C1CCN(C(=O)CCc2ccccc2)CC1,422.20853,[M+FA]-,60.0,val,O=C(N[C@H]1C[C@@H]1c1cccnc1)C1CCN(C(=O)CCc2ccccc2)CC1 +492825,O=C(N[C@H]1C[C@@H]1c1cnccc1)C1CCN(C(=O)CCc2ccccc2)CC1,422.20853,[M+FA]-,15.0,val,O=C(N[C@H]1C[C@@H]1c1cccnc1)C1CCN(C(=O)CCc2ccccc2)CC1 +492826,O=C(N[C@H]1C[C@@H]1c1cnccc1)C1CCN(C(=O)CCc2ccccc2)CC1,422.20853,[M+FA]-,20.0,val,O=C(N[C@H]1C[C@@H]1c1cccnc1)C1CCN(C(=O)CCc2ccccc2)CC1 +492827,Cc1cnc(NC(=O)C2CCCN(C(=O)C3(c4ccccc4)CCC3)C2)cc1,378.2176,[M+H]+,20.0,val,Cc1ccc(NC(=O)C2CCCN(C(=O)C3(c4ccccc4)CCC3)C2)nc1 +492828,Cc1cnc(NC(=O)C2CCCN(C(=O)C3(c4ccccc4)CCC3)C2)cc1,378.2176,[M+H]+,20.0,val,Cc1ccc(NC(=O)C2CCCN(C(=O)C3(c4ccccc4)CCC3)C2)nc1 +492829,Cc1cnc(NC(=O)C2CCCN(C(=O)C3(c4ccccc4)CCC3)C2)cc1,378.2176,[M+H]+,60.0,val,Cc1ccc(NC(=O)C2CCCN(C(=O)C3(c4ccccc4)CCC3)C2)nc1 +492830,Cc1cnc(NC(=O)C2CCCN(C(=O)C3(c4ccccc4)CCC3)C2)cc1,378.2176,[M+H]+,30.0,val,Cc1ccc(NC(=O)C2CCCN(C(=O)C3(c4ccccc4)CCC3)C2)nc1 +492831,Cc1cnc(NC(=O)C2CCCN(C(=O)C3(c4ccccc4)CCC3)C2)cc1,378.2176,[M+H]+,20.0,val,Cc1ccc(NC(=O)C2CCCN(C(=O)C3(c4ccccc4)CCC3)C2)nc1 +492832,Cc1cnc(NC(=O)C2CCCN(C(=O)C3(c4ccccc4)CCC3)C2)cc1,378.2176,[M+H]+,60.0,val,Cc1ccc(NC(=O)C2CCCN(C(=O)C3(c4ccccc4)CCC3)C2)nc1 +492833,Cc1cnc(NC(=O)C2CCCN(C(=O)C3(c4ccccc4)CCC3)C2)cc1,378.2176,[M+H]+,30.0,val,Cc1ccc(NC(=O)C2CCCN(C(=O)C3(c4ccccc4)CCC3)C2)nc1 +492834,Cc1cnc(NC(=O)C2CCCN(C(=O)C3(c4ccccc4)CCC3)C2)cc1,378.2176,[M+H]+,20.0,val,Cc1ccc(NC(=O)C2CCCN(C(=O)C3(c4ccccc4)CCC3)C2)nc1 +492835,O=C(NC1CCCCCC1CO)C(c1ccccc1)n1cnc2ccccc21,378.2176,[M+H]+,20.0,val,O=C(NC1CCCCCC1CO)C(c1ccccc1)n1cnc2ccccc21 +492836,O=C(NC1CCCCCC1CO)C(c1ccccc1)n1cnc2ccccc21,378.2176,[M+H]+,20.0,val,O=C(NC1CCCCCC1CO)C(c1ccccc1)n1cnc2ccccc21 +492837,O=C(NC1CCCCCC1CO)C(c1ccccc1)n1cnc2ccccc21,378.2176,[M+H]+,60.0,val,O=C(NC1CCCCCC1CO)C(c1ccccc1)n1cnc2ccccc21 +492838,O=C(NC1CCCCCC1CO)C(c1ccccc1)n1cnc2ccccc21,378.2176,[M+H]+,30.0,val,O=C(NC1CCCCCC1CO)C(c1ccccc1)n1cnc2ccccc21 +492839,O=C(NC1CCCCCC1CO)C(c1ccccc1)n1cnc2ccccc21,378.2176,[M+H]+,20.0,val,O=C(NC1CCCCCC1CO)C(c1ccccc1)n1cnc2ccccc21 +492840,O=C(NC1CCCCCC1CO)C(c1ccccc1)n1cnc2ccccc21,378.2176,[M+H]+,45.0,val,O=C(NC1CCCCCC1CO)C(c1ccccc1)n1cnc2ccccc21 +492841,O=C(NC1CCCCCC1CO)C(c1ccccc1)n1cnc2ccccc21,378.2176,[M+H]+,60.0,val,O=C(NC1CCCCCC1CO)C(c1ccccc1)n1cnc2ccccc21 +492842,O=C(NC1CCCCCC1CO)C(c1ccccc1)n1cnc2ccccc21,378.2176,[M+H]+,20.0,val,O=C(NC1CCCCCC1CO)C(c1ccccc1)n1cnc2ccccc21 +492843,O=C(N[C@H]1C[C@@H]1c1cnccc1)C1CCN(C(=O)CCc2ccccc2)CC1,378.2176,[M+H]+,20.0,val,O=C(N[C@H]1C[C@@H]1c1cccnc1)C1CCN(C(=O)CCc2ccccc2)CC1 +492844,O=C(N[C@H]1C[C@@H]1c1cnccc1)C1CCN(C(=O)CCc2ccccc2)CC1,378.2176,[M+H]+,20.0,val,O=C(N[C@H]1C[C@@H]1c1cccnc1)C1CCN(C(=O)CCc2ccccc2)CC1 +492845,O=C(N[C@H]1C[C@@H]1c1cnccc1)C1CCN(C(=O)CCc2ccccc2)CC1,378.2176,[M+H]+,30.0,val,O=C(N[C@H]1C[C@@H]1c1cccnc1)C1CCN(C(=O)CCc2ccccc2)CC1 +492846,O=C(N[C@H]1C[C@@H]1c1cnccc1)C1CCN(C(=O)CCc2ccccc2)CC1,378.2176,[M+H]+,60.0,val,O=C(N[C@H]1C[C@@H]1c1cccnc1)C1CCN(C(=O)CCc2ccccc2)CC1 +492847,O=C(N[C@H]1C[C@@H]1c1cnccc1)C1CCN(C(=O)CCc2ccccc2)CC1,378.2176,[M+H]+,15.0,val,O=C(N[C@H]1C[C@@H]1c1cccnc1)C1CCN(C(=O)CCc2ccccc2)CC1 +492848,O=C(N[C@H]1C[C@@H]1c1cnccc1)C1CCN(C(=O)CCc2ccccc2)CC1,378.2176,[M+H]+,20.0,val,O=C(N[C@H]1C[C@@H]1c1cccnc1)C1CCN(C(=O)CCc2ccccc2)CC1 +492849,O=C(N[C@H]1C[C@@H]1c1cnccc1)C1CCN(C(=O)CCc2ccccc2)CC1,378.2176,[M+H]+,60.0,val,O=C(N[C@H]1C[C@@H]1c1cccnc1)C1CCN(C(=O)CCc2ccccc2)CC1 +492850,O=C(N[C@H]1C[C@@H]1c1cnccc1)C1CCN(C(=O)CCc2ccccc2)CC1,378.2176,[M+H]+,20.0,val,O=C(N[C@H]1C[C@@H]1c1cccnc1)C1CCN(C(=O)CCc2ccccc2)CC1 +492851,COc1c(CNCCN)ccc(OCc2c(C)c(-c3ccccc3)ccc2)n1,378.2176,[M+H]+,20.0,val,COc1nc(OCc2cccc(-c3ccccc3)c2C)ccc1CNCCN +492852,COc1c(CNCCN)ccc(OCc2c(C)c(-c3ccccc3)ccc2)n1,378.2176,[M+H]+,20.0,val,COc1nc(OCc2cccc(-c3ccccc3)c2C)ccc1CNCCN +492853,COc1c(CNCCN)ccc(OCc2c(C)c(-c3ccccc3)ccc2)n1,378.2176,[M+H]+,60.0,val,COc1nc(OCc2cccc(-c3ccccc3)c2C)ccc1CNCCN +492854,COc1c(CNCCN)ccc(OCc2c(C)c(-c3ccccc3)ccc2)n1,378.2176,[M+H]+,15.0,val,COc1nc(OCc2cccc(-c3ccccc3)c2C)ccc1CNCCN +492855,COc1c(CNCCN)ccc(OCc2c(C)c(-c3ccccc3)ccc2)n1,378.2176,[M+H]+,20.0,val,COc1nc(OCc2cccc(-c3ccccc3)c2C)ccc1CNCCN +492856,COc1c(CNCCN)ccc(OCc2c(C)c(-c3ccccc3)ccc2)n1,378.2176,[M+H]+,60.0,val,COc1nc(OCc2cccc(-c3ccccc3)c2C)ccc1CNCCN +492857,COc1c(CNCCN)ccc(OCc2c(C)c(-c3ccccc3)ccc2)n1,378.2176,[M+H]+,15.0,val,COc1nc(OCc2cccc(-c3ccccc3)c2C)ccc1CNCCN +492858,COc1c(CNCCN)ccc(OCc2c(C)c(-c3ccccc3)ccc2)n1,378.2176,[M+H]+,20.0,val,COc1nc(OCc2cccc(-c3ccccc3)c2C)ccc1CNCCN +492859,Cc1cc(OC(C)C(=O)Nc2ccnn2Cc2ccccc2)c(C(C)C)cc1,376.20305,[M-H]-,20.0,val,Cc1ccc(C(C)C)c(OC(C)C(=O)Nc2ccnn2Cc2ccccc2)c1 +492860,Cc1cc(OC(C)C(=O)Nc2ccnn2Cc2ccccc2)c(C(C)C)cc1,376.20305,[M-H]-,20.0,val,Cc1ccc(C(C)C)c(OC(C)C(=O)Nc2ccnn2Cc2ccccc2)c1 +492861,Cc1cc(OC(C)C(=O)Nc2ccnn2Cc2ccccc2)c(C(C)C)cc1,376.20305,[M-H]-,60.0,val,Cc1ccc(C(C)C)c(OC(C)C(=O)Nc2ccnn2Cc2ccccc2)c1 +492862,Cc1cc(OC(C)C(=O)Nc2ccnn2Cc2ccccc2)c(C(C)C)cc1,376.20305,[M-H]-,30.0,val,Cc1ccc(C(C)C)c(OC(C)C(=O)Nc2ccnn2Cc2ccccc2)c1 +492863,Cc1cc(OC(C)C(=O)Nc2ccnn2Cc2ccccc2)c(C(C)C)cc1,376.20305,[M-H]-,20.0,val,Cc1ccc(C(C)C)c(OC(C)C(=O)Nc2ccnn2Cc2ccccc2)c1 +492864,Cc1cc(OC(C)C(=O)Nc2ccnn2Cc2ccccc2)c(C(C)C)cc1,378.2176,[M+H]+,20.0,val,Cc1ccc(C(C)C)c(OC(C)C(=O)Nc2ccnn2Cc2ccccc2)c1 +492865,Cc1cc(OC(C)C(=O)Nc2ccnn2Cc2ccccc2)c(C(C)C)cc1,378.2176,[M+H]+,20.0,val,Cc1ccc(C(C)C)c(OC(C)C(=O)Nc2ccnn2Cc2ccccc2)c1 +492866,Cc1cc(OC(C)C(=O)Nc2ccnn2Cc2ccccc2)c(C(C)C)cc1,378.2176,[M+H]+,60.0,val,Cc1ccc(C(C)C)c(OC(C)C(=O)Nc2ccnn2Cc2ccccc2)c1 +492867,Cc1cc(OC(C)C(=O)Nc2ccnn2Cc2ccccc2)c(C(C)C)cc1,378.2176,[M+H]+,30.0,val,Cc1ccc(C(C)C)c(OC(C)C(=O)Nc2ccnn2Cc2ccccc2)c1 +492868,Cc1cc(OC(C)C(=O)Nc2ccnn2Cc2ccccc2)c(C(C)C)cc1,378.2176,[M+H]+,20.0,val,Cc1ccc(C(C)C)c(OC(C)C(=O)Nc2ccnn2Cc2ccccc2)c1 +492869,Cc1cc(OC(C)C(=O)Nc2ccnn2Cc2ccccc2)c(C(C)C)cc1,378.2176,[M+H]+,60.0,val,Cc1ccc(C(C)C)c(OC(C)C(=O)Nc2ccnn2Cc2ccccc2)c1 +492870,Cc1cc(OC(C)C(=O)Nc2ccnn2Cc2ccccc2)c(C(C)C)cc1,378.2176,[M+H]+,30.0,val,Cc1ccc(C(C)C)c(OC(C)C(=O)Nc2ccnn2Cc2ccccc2)c1 +492871,Cc1cc(OC(C)C(=O)Nc2ccnn2Cc2ccccc2)c(C(C)C)cc1,378.2176,[M+H]+,20.0,val,Cc1ccc(C(C)C)c(OC(C)C(=O)Nc2ccnn2Cc2ccccc2)c1 +492872,O=C(Nc1ccc2c(c1)CN(C(=O)c1ccccc1)CC2)NC1CCCCC1,422.20853,[M+FA]-,20.0,val,O=C(Nc1ccc2c(c1)CN(C(=O)c1ccccc1)CC2)NC1CCCCC1 +492873,O=C(Nc1ccc2c(c1)CN(C(=O)c1ccccc1)CC2)NC1CCCCC1,422.20853,[M+FA]-,20.0,val,O=C(Nc1ccc2c(c1)CN(C(=O)c1ccccc1)CC2)NC1CCCCC1 +492874,O=C(Nc1ccc2c(c1)CN(C(=O)c1ccccc1)CC2)NC1CCCCC1,422.20853,[M+FA]-,60.0,val,O=C(Nc1ccc2c(c1)CN(C(=O)c1ccccc1)CC2)NC1CCCCC1 +492875,O=C(Nc1ccc2c(c1)CN(C(=O)c1ccccc1)CC2)NC1CCCCC1,422.20853,[M+FA]-,15.0,val,O=C(Nc1ccc2c(c1)CN(C(=O)c1ccccc1)CC2)NC1CCCCC1 +492876,O=C(Nc1ccc2c(c1)CN(C(=O)c1ccccc1)CC2)NC1CCCCC1,422.20853,[M+FA]-,20.0,val,O=C(Nc1ccc2c(c1)CN(C(=O)c1ccccc1)CC2)NC1CCCCC1 +492877,O=C(Nc1ccc2c(c1)CN(C(=O)c1ccccc1)CC2)NC1CCCCC1,378.2176,[M+H]+,20.0,val,O=C(Nc1ccc2c(c1)CN(C(=O)c1ccccc1)CC2)NC1CCCCC1 +492878,O=C(Nc1ccc2c(c1)CN(C(=O)c1ccccc1)CC2)NC1CCCCC1,378.2176,[M+H]+,20.0,val,O=C(Nc1ccc2c(c1)CN(C(=O)c1ccccc1)CC2)NC1CCCCC1 +492879,O=C(Nc1ccc2c(c1)CN(C(=O)c1ccccc1)CC2)NC1CCCCC1,378.2176,[M+H]+,60.0,val,O=C(Nc1ccc2c(c1)CN(C(=O)c1ccccc1)CC2)NC1CCCCC1 +492880,O=C(Nc1ccc2c(c1)CN(C(=O)c1ccccc1)CC2)NC1CCCCC1,378.2176,[M+H]+,30.0,val,O=C(Nc1ccc2c(c1)CN(C(=O)c1ccccc1)CC2)NC1CCCCC1 +492881,O=C(Nc1ccc2c(c1)CN(C(=O)c1ccccc1)CC2)NC1CCCCC1,378.2176,[M+H]+,20.0,val,O=C(Nc1ccc2c(c1)CN(C(=O)c1ccccc1)CC2)NC1CCCCC1 +492882,CC(NS(=O)(=O)c1ccccc1)C(c1cccs1)N1CCN(c2ccccc2)CC1,442.16174,[M+H]+,20.0,val,CC(NS(=O)(=O)c1ccccc1)C(c1cccs1)N1CCN(c2ccccc2)CC1 +492883,CC(NS(=O)(=O)c1ccccc1)C(c1cccs1)N1CCN(c2ccccc2)CC1,442.16174,[M+H]+,20.0,val,CC(NS(=O)(=O)c1ccccc1)C(c1cccs1)N1CCN(c2ccccc2)CC1 +492884,CC(NS(=O)(=O)c1ccccc1)C(c1cccs1)N1CCN(c2ccccc2)CC1,442.16174,[M+H]+,60.0,val,CC(NS(=O)(=O)c1ccccc1)C(c1cccs1)N1CCN(c2ccccc2)CC1 +492885,CC(NS(=O)(=O)c1ccccc1)C(c1cccs1)N1CCN(c2ccccc2)CC1,442.16174,[M+H]+,30.0,val,CC(NS(=O)(=O)c1ccccc1)C(c1cccs1)N1CCN(c2ccccc2)CC1 +492886,CC(NS(=O)(=O)c1ccccc1)C(c1cccs1)N1CCN(c2ccccc2)CC1,442.16174,[M+H]+,20.0,val,CC(NS(=O)(=O)c1ccccc1)C(c1cccs1)N1CCN(c2ccccc2)CC1 +492887,CC(NS(=O)(=O)c1ccccc1)C(c1cccs1)N1CCN(c2ccccc2)CC1,442.16174,[M+H]+,60.0,val,CC(NS(=O)(=O)c1ccccc1)C(c1cccs1)N1CCN(c2ccccc2)CC1 +492888,CC(NS(=O)(=O)c1ccccc1)C(c1cccs1)N1CCN(c2ccccc2)CC1,442.16174,[M+H]+,30.0,val,CC(NS(=O)(=O)c1ccccc1)C(c1cccs1)N1CCN(c2ccccc2)CC1 +492889,CC(NS(=O)(=O)c1ccccc1)C(c1cccs1)N1CCN(c2ccccc2)CC1,442.16174,[M+H]+,20.0,val,CC(NS(=O)(=O)c1ccccc1)C(c1cccs1)N1CCN(c2ccccc2)CC1 +492890,COc1cccc(CC2CCCN2C(=O)Nc2cnc(-n3nc(C)cc3C)cc2)c1,404.2092,[M-H]-,20.0,val,COc1cccc(CC2CCCN2C(=O)Nc2ccc(-n3nc(C)cc3C)nc2)c1 +492891,COc1cccc(CC2CCCN2C(=O)Nc2cnc(-n3nc(C)cc3C)cc2)c1,404.2092,[M-H]-,20.0,val,COc1cccc(CC2CCCN2C(=O)Nc2ccc(-n3nc(C)cc3C)nc2)c1 +492892,COc1cccc(CC2CCCN2C(=O)Nc2cnc(-n3nc(C)cc3C)cc2)c1,404.2092,[M-H]-,60.0,val,COc1cccc(CC2CCCN2C(=O)Nc2ccc(-n3nc(C)cc3C)nc2)c1 +492893,COc1cccc(CC2CCCN2C(=O)Nc2cnc(-n3nc(C)cc3C)cc2)c1,404.2092,[M-H]-,30.0,val,COc1cccc(CC2CCCN2C(=O)Nc2ccc(-n3nc(C)cc3C)nc2)c1 +492894,COc1cccc(CC2CCCN2C(=O)Nc2cnc(-n3nc(C)cc3C)cc2)c1,404.2092,[M-H]-,20.0,val,COc1cccc(CC2CCCN2C(=O)Nc2ccc(-n3nc(C)cc3C)nc2)c1 +492895,Cc1nc2n[nH]c(C)c2c(C(=O)NC2CC3(CCN(C)CC3)Oc3ccccc32)c1,404.2092,[M-H]-,20.0,val,Cc1cc(C(=O)NC2CC3(CCN(C)CC3)Oc3ccccc32)c2c(C)[nH]nc2n1 +492896,Cc1nc2n[nH]c(C)c2c(C(=O)NC2CC3(CCN(C)CC3)Oc3ccccc32)c1,404.2092,[M-H]-,20.0,val,Cc1cc(C(=O)NC2CC3(CCN(C)CC3)Oc3ccccc32)c2c(C)[nH]nc2n1 +492897,Cc1nc2n[nH]c(C)c2c(C(=O)NC2CC3(CCN(C)CC3)Oc3ccccc32)c1,404.2092,[M-H]-,60.0,val,Cc1cc(C(=O)NC2CC3(CCN(C)CC3)Oc3ccccc32)c2c(C)[nH]nc2n1 +492898,Cc1nc2n[nH]c(C)c2c(C(=O)NC2CC3(CCN(C)CC3)Oc3ccccc32)c1,404.2092,[M-H]-,20.0,val,Cc1cc(C(=O)NC2CC3(CCN(C)CC3)Oc3ccccc32)c2c(C)[nH]nc2n1 +492899,Cc1nc2n[nH]c(C)c2c(C(=O)NC2CC3(CCN(C)CC3)Oc3ccccc32)c1,404.2092,[M-H]-,45.0,val,Cc1cc(C(=O)NC2CC3(CCN(C)CC3)Oc3ccccc32)c2c(C)[nH]nc2n1 +492900,Cc1nc2n[nH]c(C)c2c(C(=O)NC2CC3(CCN(C)CC3)Oc3ccccc32)c1,450.21468,[M+FA]-,20.0,val,Cc1cc(C(=O)NC2CC3(CCN(C)CC3)Oc3ccccc32)c2c(C)[nH]nc2n1 +492901,Cc1nc2n[nH]c(C)c2c(C(=O)NC2CC3(CCN(C)CC3)Oc3ccccc32)c1,450.21468,[M+FA]-,20.0,val,Cc1cc(C(=O)NC2CC3(CCN(C)CC3)Oc3ccccc32)c2c(C)[nH]nc2n1 +492902,Cc1nc2n[nH]c(C)c2c(C(=O)NC2CC3(CCN(C)CC3)Oc3ccccc32)c1,450.21468,[M+FA]-,60.0,val,Cc1cc(C(=O)NC2CC3(CCN(C)CC3)Oc3ccccc32)c2c(C)[nH]nc2n1 +492903,Cc1nc2n[nH]c(C)c2c(C(=O)NC2CC3(CCN(C)CC3)Oc3ccccc32)c1,450.21468,[M+FA]-,15.0,val,Cc1cc(C(=O)NC2CC3(CCN(C)CC3)Oc3ccccc32)c2c(C)[nH]nc2n1 +492904,Cc1nc2n[nH]c(C)c2c(C(=O)NC2CC3(CCN(C)CC3)Oc3ccccc32)c1,450.21468,[M+FA]-,20.0,val,Cc1cc(C(=O)NC2CC3(CCN(C)CC3)Oc3ccccc32)c2c(C)[nH]nc2n1 +492905,COc1cccc(CC2CCCN2C(=O)Nc2cnc(-n3nc(C)cc3C)cc2)c1,406.22375,[M+H]+,20.0,val,COc1cccc(CC2CCCN2C(=O)Nc2ccc(-n3nc(C)cc3C)nc2)c1 +492906,COc1cccc(CC2CCCN2C(=O)Nc2cnc(-n3nc(C)cc3C)cc2)c1,406.22375,[M+H]+,20.0,val,COc1cccc(CC2CCCN2C(=O)Nc2ccc(-n3nc(C)cc3C)nc2)c1 +492907,COc1cccc(CC2CCCN2C(=O)Nc2cnc(-n3nc(C)cc3C)cc2)c1,406.22375,[M+H]+,60.0,val,COc1cccc(CC2CCCN2C(=O)Nc2ccc(-n3nc(C)cc3C)nc2)c1 +492908,COc1cccc(CC2CCCN2C(=O)Nc2cnc(-n3nc(C)cc3C)cc2)c1,406.22375,[M+H]+,30.0,val,COc1cccc(CC2CCCN2C(=O)Nc2ccc(-n3nc(C)cc3C)nc2)c1 +492909,COc1cccc(CC2CCCN2C(=O)Nc2cnc(-n3nc(C)cc3C)cc2)c1,406.22375,[M+H]+,20.0,val,COc1cccc(CC2CCCN2C(=O)Nc2ccc(-n3nc(C)cc3C)nc2)c1 +492910,COc1cccc(CC2CCCN2C(=O)Nc2cnc(-n3nc(C)cc3C)cc2)c1,406.22375,[M+H]+,60.0,val,COc1cccc(CC2CCCN2C(=O)Nc2ccc(-n3nc(C)cc3C)nc2)c1 +492911,COc1cccc(CC2CCCN2C(=O)Nc2cnc(-n3nc(C)cc3C)cc2)c1,406.22375,[M+H]+,30.0,val,COc1cccc(CC2CCCN2C(=O)Nc2ccc(-n3nc(C)cc3C)nc2)c1 +492912,COc1cccc(CC2CCCN2C(=O)Nc2cnc(-n3nc(C)cc3C)cc2)c1,406.22375,[M+H]+,20.0,val,COc1cccc(CC2CCCN2C(=O)Nc2ccc(-n3nc(C)cc3C)nc2)c1 +492913,Cc1nc2n[nH]c(C)c2c(C(=O)NC2CC3(CCN(C)CC3)Oc3ccccc32)c1,406.22375,[M+H]+,20.0,val,Cc1cc(C(=O)NC2CC3(CCN(C)CC3)Oc3ccccc32)c2c(C)[nH]nc2n1 +492914,Cc1nc2n[nH]c(C)c2c(C(=O)NC2CC3(CCN(C)CC3)Oc3ccccc32)c1,406.22375,[M+H]+,20.0,val,Cc1cc(C(=O)NC2CC3(CCN(C)CC3)Oc3ccccc32)c2c(C)[nH]nc2n1 +492915,Cc1nc2n[nH]c(C)c2c(C(=O)NC2CC3(CCN(C)CC3)Oc3ccccc32)c1,406.22375,[M+H]+,60.0,val,Cc1cc(C(=O)NC2CC3(CCN(C)CC3)Oc3ccccc32)c2c(C)[nH]nc2n1 +492916,Cc1nc2n[nH]c(C)c2c(C(=O)NC2CC3(CCN(C)CC3)Oc3ccccc32)c1,406.22375,[M+H]+,30.0,val,Cc1cc(C(=O)NC2CC3(CCN(C)CC3)Oc3ccccc32)c2c(C)[nH]nc2n1 +492917,Cc1nc2n[nH]c(C)c2c(C(=O)NC2CC3(CCN(C)CC3)Oc3ccccc32)c1,406.22375,[M+H]+,20.0,val,Cc1cc(C(=O)NC2CC3(CCN(C)CC3)Oc3ccccc32)c2c(C)[nH]nc2n1 +492918,Cc1nc2n[nH]c(C)c2c(C(=O)NC2CC3(CCN(C)CC3)Oc3ccccc32)c1,406.22375,[M+H]+,60.0,val,Cc1cc(C(=O)NC2CC3(CCN(C)CC3)Oc3ccccc32)c2c(C)[nH]nc2n1 +492919,Cc1nc2n[nH]c(C)c2c(C(=O)NC2CC3(CCN(C)CC3)Oc3ccccc32)c1,406.22375,[M+H]+,30.0,val,Cc1cc(C(=O)NC2CC3(CCN(C)CC3)Oc3ccccc32)c2c(C)[nH]nc2n1 +492920,Cc1nc2n[nH]c(C)c2c(C(=O)NC2CC3(CCN(C)CC3)Oc3ccccc32)c1,406.22375,[M+H]+,20.0,val,Cc1cc(C(=O)NC2CC3(CCN(C)CC3)Oc3ccccc32)c2c(C)[nH]nc2n1 +492921,Cc1nc2c(cc(C(=O)N3CCC4(CC3)CC(=O)c3c(cnn3C(C)C)C4)cc2)[nH]1,404.2092,[M-H]-,20.0,val,Cc1nc2ccc(C(=O)N3CCC4(CC3)CC(=O)c3c(cnn3C(C)C)C4)cc2[nH]1 +492922,Cc1nc2c(cc(C(=O)N3CCC4(CC3)CC(=O)c3c(cnn3C(C)C)C4)cc2)[nH]1,404.2092,[M-H]-,20.0,val,Cc1nc2ccc(C(=O)N3CCC4(CC3)CC(=O)c3c(cnn3C(C)C)C4)cc2[nH]1 +492923,Cc1nc2c(cc(C(=O)N3CCC4(CC3)CC(=O)c3c(cnn3C(C)C)C4)cc2)[nH]1,404.2092,[M-H]-,60.0,val,Cc1nc2ccc(C(=O)N3CCC4(CC3)CC(=O)c3c(cnn3C(C)C)C4)cc2[nH]1 +492924,Cc1nc2c(cc(C(=O)N3CCC4(CC3)CC(=O)c3c(cnn3C(C)C)C4)cc2)[nH]1,404.2092,[M-H]-,20.0,val,Cc1nc2ccc(C(=O)N3CCC4(CC3)CC(=O)c3c(cnn3C(C)C)C4)cc2[nH]1 +492925,Cc1nc2c(cc(C(=O)N3CCC4(CC3)CC(=O)c3c(cnn3C(C)C)C4)cc2)[nH]1,404.2092,[M-H]-,60.0,val,Cc1nc2ccc(C(=O)N3CCC4(CC3)CC(=O)c3c(cnn3C(C)C)C4)cc2[nH]1 +492926,Cc1nc2c(cc(C(=O)N3CCC4(CC3)CC(=O)c3c(cnn3C(C)C)C4)cc2)[nH]1,404.2092,[M-H]-,20.0,val,Cc1nc2ccc(C(=O)N3CCC4(CC3)CC(=O)c3c(cnn3C(C)C)C4)cc2[nH]1 +492927,COc1nc(N2CCC3(CCCN(Cc4c[nH]c5ccccc45)C3=O)CC2)ncc1,406.22375,[M+H]+,20.0,val,COc1ccnc(N2CCC3(CCCN(Cc4c[nH]c5ccccc45)C3=O)CC2)n1 +492928,COc1nc(N2CCC3(CCCN(Cc4c[nH]c5ccccc45)C3=O)CC2)ncc1,406.22375,[M+H]+,20.0,val,COc1ccnc(N2CCC3(CCCN(Cc4c[nH]c5ccccc45)C3=O)CC2)n1 +492929,COc1nc(N2CCC3(CCCN(Cc4c[nH]c5ccccc45)C3=O)CC2)ncc1,406.22375,[M+H]+,60.0,val,COc1ccnc(N2CCC3(CCCN(Cc4c[nH]c5ccccc45)C3=O)CC2)n1 +492930,COc1nc(N2CCC3(CCCN(Cc4c[nH]c5ccccc45)C3=O)CC2)ncc1,406.22375,[M+H]+,30.0,val,COc1ccnc(N2CCC3(CCCN(Cc4c[nH]c5ccccc45)C3=O)CC2)n1 +492931,COc1nc(N2CCC3(CCCN(Cc4c[nH]c5ccccc45)C3=O)CC2)ncc1,406.22375,[M+H]+,20.0,val,COc1ccnc(N2CCC3(CCCN(Cc4c[nH]c5ccccc45)C3=O)CC2)n1 +492932,COc1nc(N2CCC3(CCCN(Cc4c[nH]c5ccccc45)C3=O)CC2)ncc1,406.22375,[M+H]+,60.0,val,COc1ccnc(N2CCC3(CCCN(Cc4c[nH]c5ccccc45)C3=O)CC2)n1 +492933,COc1nc(N2CCC3(CCCN(Cc4c[nH]c5ccccc45)C3=O)CC2)ncc1,406.22375,[M+H]+,30.0,val,COc1ccnc(N2CCC3(CCCN(Cc4c[nH]c5ccccc45)C3=O)CC2)n1 +492934,COc1nc(N2CCC3(CCCN(Cc4c[nH]c5ccccc45)C3=O)CC2)ncc1,406.22375,[M+H]+,20.0,val,COc1ccnc(N2CCC3(CCCN(Cc4c[nH]c5ccccc45)C3=O)CC2)n1 +492935,COc1nc(N2CCC3(CCCN(Cc4c[nH]c5ccccc45)C3=O)CC2)ncc1,406.22375,[M+H]+,20.0,val,COc1ccnc(N2CCC3(CCCN(Cc4c[nH]c5ccccc45)C3=O)CC2)n1 +492936,COc1nc(N2CCC3(CCCN(Cc4c[nH]c5ccccc45)C3=O)CC2)ncc1,406.22375,[M+H]+,20.0,val,COc1ccnc(N2CCC3(CCCN(Cc4c[nH]c5ccccc45)C3=O)CC2)n1 +492937,COc1nc(N2CCC3(CCCN(Cc4c[nH]c5ccccc45)C3=O)CC2)ncc1,406.22375,[M+H]+,60.0,val,COc1ccnc(N2CCC3(CCCN(Cc4c[nH]c5ccccc45)C3=O)CC2)n1 +492938,COc1nc(N2CCC3(CCCN(Cc4c[nH]c5ccccc45)C3=O)CC2)ncc1,406.22375,[M+H]+,30.0,val,COc1ccnc(N2CCC3(CCCN(Cc4c[nH]c5ccccc45)C3=O)CC2)n1 +492939,COc1nc(N2CCC3(CCCN(Cc4c[nH]c5ccccc45)C3=O)CC2)ncc1,406.22375,[M+H]+,20.0,val,COc1ccnc(N2CCC3(CCCN(Cc4c[nH]c5ccccc45)C3=O)CC2)n1 +492940,COc1nc(N2CCC3(CCCN(Cc4c[nH]c5ccccc45)C3=O)CC2)ncc1,406.22375,[M+H]+,60.0,val,COc1ccnc(N2CCC3(CCCN(Cc4c[nH]c5ccccc45)C3=O)CC2)n1 +492941,COc1nc(N2CCC3(CCCN(Cc4c[nH]c5ccccc45)C3=O)CC2)ncc1,406.22375,[M+H]+,30.0,val,COc1ccnc(N2CCC3(CCCN(Cc4c[nH]c5ccccc45)C3=O)CC2)n1 +492942,COc1nc(N2CCC3(CCCN(Cc4c[nH]c5ccccc45)C3=O)CC2)ncc1,406.22375,[M+H]+,20.0,val,COc1ccnc(N2CCC3(CCCN(Cc4c[nH]c5ccccc45)C3=O)CC2)n1 +492943,Cc1nc2c(cc(C(=O)N3CCC4(CC3)CC(=O)c3c(cnn3C(C)C)C4)cc2)[nH]1,406.22375,[M+H]+,20.0,val,Cc1nc2ccc(C(=O)N3CCC4(CC3)CC(=O)c3c(cnn3C(C)C)C4)cc2[nH]1 +492944,Cc1nc2c(cc(C(=O)N3CCC4(CC3)CC(=O)c3c(cnn3C(C)C)C4)cc2)[nH]1,406.22375,[M+H]+,20.0,val,Cc1nc2ccc(C(=O)N3CCC4(CC3)CC(=O)c3c(cnn3C(C)C)C4)cc2[nH]1 +492945,Cc1nc2c(cc(C(=O)N3CCC4(CC3)CC(=O)c3c(cnn3C(C)C)C4)cc2)[nH]1,406.22375,[M+H]+,60.0,val,Cc1nc2ccc(C(=O)N3CCC4(CC3)CC(=O)c3c(cnn3C(C)C)C4)cc2[nH]1 +492946,Cc1nc2c(cc(C(=O)N3CCC4(CC3)CC(=O)c3c(cnn3C(C)C)C4)cc2)[nH]1,406.22375,[M+H]+,20.0,val,Cc1nc2ccc(C(=O)N3CCC4(CC3)CC(=O)c3c(cnn3C(C)C)C4)cc2[nH]1 +492947,Cc1nc2c(cc(C(=O)N3CCC4(CC3)CC(=O)c3c(cnn3C(C)C)C4)cc2)[nH]1,406.22375,[M+H]+,45.0,val,Cc1nc2ccc(C(=O)N3CCC4(CC3)CC(=O)c3c(cnn3C(C)C)C4)cc2[nH]1 +492948,Cc1nc2c(cc(C(=O)N3CCC4(CC3)CC(=O)c3c(cnn3C(C)C)C4)cc2)[nH]1,406.22375,[M+H]+,60.0,val,Cc1nc2ccc(C(=O)N3CCC4(CC3)CC(=O)c3c(cnn3C(C)C)C4)cc2[nH]1 +492949,Cc1nc2c(cc(C(=O)N3CCC4(CC3)CC(=O)c3c(cnn3C(C)C)C4)cc2)[nH]1,406.22375,[M+H]+,20.0,val,Cc1nc2ccc(C(=O)N3CCC4(CC3)CC(=O)c3c(cnn3C(C)C)C4)cc2[nH]1 +492950,Cc1nc2c(cc(C(=O)N3CCC4(CC3)CC(=O)c3c(cnn3C(C)C)C4)cc2)[nH]1,406.22375,[M+H]+,45.0,val,Cc1nc2ccc(C(=O)N3CCC4(CC3)CC(=O)c3c(cnn3C(C)C)C4)cc2[nH]1 +492951,COc1nc(N2CCC3(CCCN(Cc4c[nH]c5ccccc45)C3=O)CC2)ncc1,406.22375,[M+H]+,20.0,val,COc1ccnc(N2CCC3(CCCN(Cc4c[nH]c5ccccc45)C3=O)CC2)n1 +492952,COc1nc(N2CCC3(CCCN(Cc4c[nH]c5ccccc45)C3=O)CC2)ncc1,406.22375,[M+H]+,20.0,val,COc1ccnc(N2CCC3(CCCN(Cc4c[nH]c5ccccc45)C3=O)CC2)n1 +492953,COc1nc(N2CCC3(CCCN(Cc4c[nH]c5ccccc45)C3=O)CC2)ncc1,406.22375,[M+H]+,60.0,val,COc1ccnc(N2CCC3(CCCN(Cc4c[nH]c5ccccc45)C3=O)CC2)n1 +492954,COc1nc(N2CCC3(CCCN(Cc4c[nH]c5ccccc45)C3=O)CC2)ncc1,406.22375,[M+H]+,30.0,val,COc1ccnc(N2CCC3(CCCN(Cc4c[nH]c5ccccc45)C3=O)CC2)n1 +492955,COc1nc(N2CCC3(CCCN(Cc4c[nH]c5ccccc45)C3=O)CC2)ncc1,406.22375,[M+H]+,20.0,val,COc1ccnc(N2CCC3(CCCN(Cc4c[nH]c5ccccc45)C3=O)CC2)n1 +492956,COc1nc(N2CCC3(CCCN(Cc4c[nH]c5ccccc45)C3=O)CC2)ncc1,406.22375,[M+H]+,60.0,val,COc1ccnc(N2CCC3(CCCN(Cc4c[nH]c5ccccc45)C3=O)CC2)n1 +492957,COc1nc(N2CCC3(CCCN(Cc4c[nH]c5ccccc45)C3=O)CC2)ncc1,406.22375,[M+H]+,30.0,val,COc1ccnc(N2CCC3(CCCN(Cc4c[nH]c5ccccc45)C3=O)CC2)n1 +492958,COc1nc(N2CCC3(CCCN(Cc4c[nH]c5ccccc45)C3=O)CC2)ncc1,406.22375,[M+H]+,20.0,val,COc1ccnc(N2CCC3(CCCN(Cc4c[nH]c5ccccc45)C3=O)CC2)n1 +492959,NC(=O)C1(N2CCCCC2)CCN(C(=O)c2cc3c([nH]2)c2c(cccn2)cc3)CC1,404.2092,[M-H]-,20.0,val,NC(=O)C1(N2CCCCC2)CCN(C(=O)c2cc3ccc4cccnc4c3[nH]2)CC1 +492960,NC(=O)C1(N2CCCCC2)CCN(C(=O)c2cc3c([nH]2)c2c(cccn2)cc3)CC1,404.2092,[M-H]-,20.0,val,NC(=O)C1(N2CCCCC2)CCN(C(=O)c2cc3ccc4cccnc4c3[nH]2)CC1 +492961,NC(=O)C1(N2CCCCC2)CCN(C(=O)c2cc3c([nH]2)c2c(cccn2)cc3)CC1,404.2092,[M-H]-,60.0,val,NC(=O)C1(N2CCCCC2)CCN(C(=O)c2cc3ccc4cccnc4c3[nH]2)CC1 +492962,NC(=O)C1(N2CCCCC2)CCN(C(=O)c2cc3c([nH]2)c2c(cccn2)cc3)CC1,404.2092,[M-H]-,45.0,val,NC(=O)C1(N2CCCCC2)CCN(C(=O)c2cc3ccc4cccnc4c3[nH]2)CC1 +492963,NC(=O)C1(N2CCCCC2)CCN(C(=O)c2cc3c([nH]2)c2c(cccn2)cc3)CC1,450.21468,[M+FA]-,20.0,val,NC(=O)C1(N2CCCCC2)CCN(C(=O)c2cc3ccc4cccnc4c3[nH]2)CC1 +492964,NC(=O)C1(N2CCCCC2)CCN(C(=O)c2cc3c([nH]2)c2c(cccn2)cc3)CC1,450.21468,[M+FA]-,20.0,val,NC(=O)C1(N2CCCCC2)CCN(C(=O)c2cc3ccc4cccnc4c3[nH]2)CC1 +492965,NC(=O)C1(N2CCCCC2)CCN(C(=O)c2cc3c([nH]2)c2c(cccn2)cc3)CC1,450.21468,[M+FA]-,60.0,val,NC(=O)C1(N2CCCCC2)CCN(C(=O)c2cc3ccc4cccnc4c3[nH]2)CC1 +492966,NC(=O)C1(N2CCCCC2)CCN(C(=O)c2cc3c([nH]2)c2c(cccn2)cc3)CC1,450.21468,[M+FA]-,30.0,val,NC(=O)C1(N2CCCCC2)CCN(C(=O)c2cc3ccc4cccnc4c3[nH]2)CC1 +492967,NC(=O)C1(N2CCCCC2)CCN(C(=O)c2cc3c([nH]2)c2c(cccn2)cc3)CC1,450.21468,[M+FA]-,20.0,val,NC(=O)C1(N2CCCCC2)CCN(C(=O)c2cc3ccc4cccnc4c3[nH]2)CC1 +492968,NC(=O)C1(N2CCCCC2)CCN(C(=O)c2cc3c([nH]2)c2c(cccn2)cc3)CC1,406.22375,[M+H]+,20.0,val,NC(=O)C1(N2CCCCC2)CCN(C(=O)c2cc3ccc4cccnc4c3[nH]2)CC1 +492969,NC(=O)C1(N2CCCCC2)CCN(C(=O)c2cc3c([nH]2)c2c(cccn2)cc3)CC1,406.22375,[M+H]+,20.0,val,NC(=O)C1(N2CCCCC2)CCN(C(=O)c2cc3ccc4cccnc4c3[nH]2)CC1 +492970,NC(=O)C1(N2CCCCC2)CCN(C(=O)c2cc3c([nH]2)c2c(cccn2)cc3)CC1,406.22375,[M+H]+,60.0,val,NC(=O)C1(N2CCCCC2)CCN(C(=O)c2cc3ccc4cccnc4c3[nH]2)CC1 +492971,NC(=O)C1(N2CCCCC2)CCN(C(=O)c2cc3c([nH]2)c2c(cccn2)cc3)CC1,406.22375,[M+H]+,30.0,val,NC(=O)C1(N2CCCCC2)CCN(C(=O)c2cc3ccc4cccnc4c3[nH]2)CC1 +492972,NC(=O)C1(N2CCCCC2)CCN(C(=O)c2cc3c([nH]2)c2c(cccn2)cc3)CC1,406.22375,[M+H]+,20.0,val,NC(=O)C1(N2CCCCC2)CCN(C(=O)c2cc3ccc4cccnc4c3[nH]2)CC1 +492973,COc1ccc(-c2nc3cnccn3c2NCCC(=O)N2CCC3(CC2)OCCO3)cc1,438.21358,[M+H]+,20.0,val,COc1ccc(-c2nc3cnccn3c2NCCC(=O)N2CCC3(CC2)OCCO3)cc1 +492974,COc1ccc(-c2nc3cnccn3c2NCCC(=O)N2CCC3(CC2)OCCO3)cc1,438.21358,[M+H]+,20.0,val,COc1ccc(-c2nc3cnccn3c2NCCC(=O)N2CCC3(CC2)OCCO3)cc1 +492975,COc1ccc(-c2nc3cnccn3c2NCCC(=O)N2CCC3(CC2)OCCO3)cc1,438.21358,[M+H]+,45.0,val,COc1ccc(-c2nc3cnccn3c2NCCC(=O)N2CCC3(CC2)OCCO3)cc1 +492976,COc1ccc(-c2nc3cnccn3c2NCCC(=O)N2CCC3(CC2)OCCO3)cc1,438.21358,[M+H]+,60.0,val,COc1ccc(-c2nc3cnccn3c2NCCC(=O)N2CCC3(CC2)OCCO3)cc1 +492977,COc1ccc(-c2nc3cnccn3c2NCCC(=O)N2CCC3(CC2)OCCO3)cc1,438.21358,[M+H]+,20.0,val,COc1ccc(-c2nc3cnccn3c2NCCC(=O)N2CCC3(CC2)OCCO3)cc1 +492978,COc1ccc(-c2nc3cnccn3c2NCCC(=O)N2CCC3(CC2)OCCO3)cc1,438.21358,[M+H]+,60.0,val,COc1ccc(-c2nc3cnccn3c2NCCC(=O)N2CCC3(CC2)OCCO3)cc1 +492979,COc1ccc(-c2nc3cnccn3c2NCCC(=O)N2CCC3(CC2)OCCO3)cc1,438.21358,[M+H]+,45.0,val,COc1ccc(-c2nc3cnccn3c2NCCC(=O)N2CCC3(CC2)OCCO3)cc1 +492980,COc1ccc(-c2nc3cnccn3c2NCCC(=O)N2CCC3(CC2)OCCO3)cc1,438.21358,[M+H]+,20.0,val,COc1ccc(-c2nc3cnccn3c2NCCC(=O)N2CCC3(CC2)OCCO3)cc1 +492981,CCOC(=O)N1CCN(C(=O)C2CCN(c3ncnc4c3oc3ccccc34)CC2)CC1,438.21358,[M+H]+,20.0,val,CCOC(=O)N1CCN(C(=O)C2CCN(c3ncnc4c3oc3ccccc34)CC2)CC1 +492982,CCOC(=O)N1CCN(C(=O)C2CCN(c3ncnc4c3oc3ccccc34)CC2)CC1,438.21358,[M+H]+,20.0,val,CCOC(=O)N1CCN(C(=O)C2CCN(c3ncnc4c3oc3ccccc34)CC2)CC1 +492983,CCOC(=O)N1CCN(C(=O)C2CCN(c3ncnc4c3oc3ccccc34)CC2)CC1,438.21358,[M+H]+,45.0,val,CCOC(=O)N1CCN(C(=O)C2CCN(c3ncnc4c3oc3ccccc34)CC2)CC1 +492984,CCOC(=O)N1CCN(C(=O)C2CCN(c3ncnc4c3oc3ccccc34)CC2)CC1,438.21358,[M+H]+,60.0,val,CCOC(=O)N1CCN(C(=O)C2CCN(c3ncnc4c3oc3ccccc34)CC2)CC1 +492985,CCOC(=O)N1CCN(C(=O)C2CCN(c3ncnc4c3oc3ccccc34)CC2)CC1,438.21358,[M+H]+,20.0,val,CCOC(=O)N1CCN(C(=O)C2CCN(c3ncnc4c3oc3ccccc34)CC2)CC1 +492986,CCOC(=O)N1CCN(C(=O)C2CCN(c3ncnc4c3oc3ccccc34)CC2)CC1,438.21358,[M+H]+,45.0,val,CCOC(=O)N1CCN(C(=O)C2CCN(c3ncnc4c3oc3ccccc34)CC2)CC1 +492987,CCOC(=O)N1CCN(C(=O)C2CCN(c3ncnc4c3oc3ccccc34)CC2)CC1,438.21358,[M+H]+,60.0,val,CCOC(=O)N1CCN(C(=O)C2CCN(c3ncnc4c3oc3ccccc34)CC2)CC1 +492988,CCOC(=O)N1CCN(C(=O)C2CCN(c3ncnc4c3oc3ccccc34)CC2)CC1,438.21358,[M+H]+,20.0,val,CCOC(=O)N1CCN(C(=O)C2CCN(c3ncnc4c3oc3ccccc34)CC2)CC1 +492989,CNS(=O)(=O)c1ccccc1Nc1nc(Nc2c(OC)cc(N3CCN(C)CC3)cc2)ncc1Cl,516.15901,[M-H]-,20.0,val,CNS(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2OC)ncc1Cl +492990,CNS(=O)(=O)c1ccccc1Nc1nc(Nc2c(OC)cc(N3CCN(C)CC3)cc2)ncc1Cl,516.15901,[M-H]-,20.0,val,CNS(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2OC)ncc1Cl +492991,CNS(=O)(=O)c1ccccc1Nc1nc(Nc2c(OC)cc(N3CCN(C)CC3)cc2)ncc1Cl,516.15901,[M-H]-,60.0,val,CNS(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2OC)ncc1Cl +492992,CNS(=O)(=O)c1ccccc1Nc1nc(Nc2c(OC)cc(N3CCN(C)CC3)cc2)ncc1Cl,516.15901,[M-H]-,20.0,val,CNS(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2OC)ncc1Cl +492993,CNS(=O)(=O)c1ccccc1Nc1nc(Nc2c(OC)cc(N3CCN(C)CC3)cc2)ncc1Cl,516.15901,[M-H]-,45.0,val,CNS(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2OC)ncc1Cl +492994,CNS(=O)(=O)c1ccccc1Nc1nc(Nc2c(OC)cc(N3CCN(C)CC3)cc2)ncc1Cl,518.17356,[M+H]+,20.0,val,CNS(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2OC)ncc1Cl +492995,CNS(=O)(=O)c1ccccc1Nc1nc(Nc2c(OC)cc(N3CCN(C)CC3)cc2)ncc1Cl,518.17356,[M+H]+,20.0,val,CNS(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2OC)ncc1Cl +492996,CNS(=O)(=O)c1ccccc1Nc1nc(Nc2c(OC)cc(N3CCN(C)CC3)cc2)ncc1Cl,518.17356,[M+H]+,60.0,val,CNS(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2OC)ncc1Cl +492997,CNS(=O)(=O)c1ccccc1Nc1nc(Nc2c(OC)cc(N3CCN(C)CC3)cc2)ncc1Cl,518.17356,[M+H]+,20.0,val,CNS(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2OC)ncc1Cl +492998,CNS(=O)(=O)c1ccccc1Nc1nc(Nc2c(OC)cc(N3CCN(C)CC3)cc2)ncc1Cl,518.17356,[M+H]+,45.0,val,CNS(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2OC)ncc1Cl +492999,O=C(COc1coc(CN2CCN(c3ccccc3F)CC2)cc1=O)NC1CCCC1,430.21366,[M+H]+,20.0,val,O=C(COc1coc(CN2CCN(c3ccccc3F)CC2)cc1=O)NC1CCCC1 +493000,O=C(COc1coc(CN2CCN(c3ccccc3F)CC2)cc1=O)NC1CCCC1,430.21366,[M+H]+,20.0,val,O=C(COc1coc(CN2CCN(c3ccccc3F)CC2)cc1=O)NC1CCCC1 +493001,O=C(COc1coc(CN2CCN(c3ccccc3F)CC2)cc1=O)NC1CCCC1,430.21366,[M+H]+,60.0,val,O=C(COc1coc(CN2CCN(c3ccccc3F)CC2)cc1=O)NC1CCCC1 +493002,O=C(COc1coc(CN2CCN(c3ccccc3F)CC2)cc1=O)NC1CCCC1,430.21366,[M+H]+,30.0,val,O=C(COc1coc(CN2CCN(c3ccccc3F)CC2)cc1=O)NC1CCCC1 +493003,O=C(COc1coc(CN2CCN(c3ccccc3F)CC2)cc1=O)NC1CCCC1,430.21366,[M+H]+,20.0,val,O=C(COc1coc(CN2CCN(c3ccccc3F)CC2)cc1=O)NC1CCCC1 +493004,O=C(COc1coc(CN2CCN(c3ccccc3F)CC2)cc1=O)NC1CCCC1,430.21366,[M+H]+,60.0,val,O=C(COc1coc(CN2CCN(c3ccccc3F)CC2)cc1=O)NC1CCCC1 +493005,O=C(COc1coc(CN2CCN(c3ccccc3F)CC2)cc1=O)NC1CCCC1,430.21366,[M+H]+,30.0,val,O=C(COc1coc(CN2CCN(c3ccccc3F)CC2)cc1=O)NC1CCCC1 +493006,O=C(COc1coc(CN2CCN(c3ccccc3F)CC2)cc1=O)NC1CCCC1,430.21366,[M+H]+,20.0,val,O=C(COc1coc(CN2CCN(c3ccccc3F)CC2)cc1=O)NC1CCCC1 +493007,COC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1,395.19763,[M-H]-,20.0,val,COC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1 +493008,COC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1,395.19763,[M-H]-,20.0,val,COC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1 +493009,COC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1,395.19763,[M-H]-,60.0,val,COC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1 +493010,COC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1,395.19763,[M-H]-,30.0,val,COC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1 +493011,COC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1,395.19763,[M-H]-,20.0,val,COC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1 +493012,COC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1,441.20311,[M+FA]-,20.0,val,COC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1 +493013,COC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1,441.20311,[M+FA]-,20.0,val,COC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1 +493014,COC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1,441.20311,[M+FA]-,60.0,val,COC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1 +493015,COC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1,441.20311,[M+FA]-,15.0,val,COC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1 +493016,COC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1,441.20311,[M+FA]-,20.0,val,COC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1 +493017,COC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1,397.21218,[M+H]+,20.0,val,COC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1 +493018,COC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1,397.21218,[M+H]+,20.0,val,COC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1 +493019,COC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1,397.21218,[M+H]+,60.0,val,COC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1 +493020,COC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1,397.21218,[M+H]+,15.0,val,COC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1 +493021,COC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1,397.21218,[M+H]+,20.0,val,COC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1 +493022,CCCCOc1ccc(C(=O)Nc2ccc(OC)c(N3CCCCC3=O)c2)cc1,395.19763,[M-H]-,20.0,val,CCCCOc1ccc(C(=O)Nc2ccc(OC)c(N3CCCCC3=O)c2)cc1 +493023,CCCCOc1ccc(C(=O)Nc2ccc(OC)c(N3CCCCC3=O)c2)cc1,395.19763,[M-H]-,20.0,val,CCCCOc1ccc(C(=O)Nc2ccc(OC)c(N3CCCCC3=O)c2)cc1 +493024,CCCCOc1ccc(C(=O)Nc2ccc(OC)c(N3CCCCC3=O)c2)cc1,395.19763,[M-H]-,45.0,val,CCCCOc1ccc(C(=O)Nc2ccc(OC)c(N3CCCCC3=O)c2)cc1 +493025,CCCCOc1ccc(C(=O)Nc2ccc(OC)c(N3CCCCC3=O)c2)cc1,395.19763,[M-H]-,60.0,val,CCCCOc1ccc(C(=O)Nc2ccc(OC)c(N3CCCCC3=O)c2)cc1 +493026,CCCCOc1ccc(C(=O)Nc2ccc(OC)c(N3CCCCC3=O)c2)cc1,395.19763,[M-H]-,20.0,val,CCCCOc1ccc(C(=O)Nc2ccc(OC)c(N3CCCCC3=O)c2)cc1 +493027,CCCCOc1ccc(C(=O)Nc2ccc(OC)c(N3CCCCC3=O)c2)cc1,441.20311,[M+FA]-,20.0,val,CCCCOc1ccc(C(=O)Nc2ccc(OC)c(N3CCCCC3=O)c2)cc1 +493028,CCCCOc1ccc(C(=O)Nc2ccc(OC)c(N3CCCCC3=O)c2)cc1,441.20311,[M+FA]-,20.0,val,CCCCOc1ccc(C(=O)Nc2ccc(OC)c(N3CCCCC3=O)c2)cc1 +493029,CCCCOc1ccc(C(=O)Nc2ccc(OC)c(N3CCCCC3=O)c2)cc1,441.20311,[M+FA]-,60.0,val,CCCCOc1ccc(C(=O)Nc2ccc(OC)c(N3CCCCC3=O)c2)cc1 +493030,CCCCOc1ccc(C(=O)Nc2ccc(OC)c(N3CCCCC3=O)c2)cc1,441.20311,[M+FA]-,30.0,val,CCCCOc1ccc(C(=O)Nc2ccc(OC)c(N3CCCCC3=O)c2)cc1 +493031,CCCCOc1ccc(C(=O)Nc2ccc(OC)c(N3CCCCC3=O)c2)cc1,441.20311,[M+FA]-,20.0,val,CCCCOc1ccc(C(=O)Nc2ccc(OC)c(N3CCCCC3=O)c2)cc1 +493032,CC(C)c1ccccc1OCC(=O)Nc1ccc(C(=O)NCC2CCCO2)cc1,395.19763,[M-H]-,20.0,val,CC(C)c1ccccc1OCC(=O)Nc1ccc(C(=O)NCC2CCCO2)cc1 +493033,CC(C)c1ccccc1OCC(=O)Nc1ccc(C(=O)NCC2CCCO2)cc1,395.19763,[M-H]-,20.0,val,CC(C)c1ccccc1OCC(=O)Nc1ccc(C(=O)NCC2CCCO2)cc1 +493034,CC(C)c1ccccc1OCC(=O)Nc1ccc(C(=O)NCC2CCCO2)cc1,395.19763,[M-H]-,45.0,val,CC(C)c1ccccc1OCC(=O)Nc1ccc(C(=O)NCC2CCCO2)cc1 +493035,CC(C)c1ccccc1OCC(=O)Nc1ccc(C(=O)NCC2CCCO2)cc1,395.19763,[M-H]-,60.0,val,CC(C)c1ccccc1OCC(=O)Nc1ccc(C(=O)NCC2CCCO2)cc1 +493036,CC(C)c1ccccc1OCC(=O)Nc1ccc(C(=O)NCC2CCCO2)cc1,395.19763,[M-H]-,20.0,val,CC(C)c1ccccc1OCC(=O)Nc1ccc(C(=O)NCC2CCCO2)cc1 +493037,CC(C)c1ccccc1OCC(=O)Nc1ccc(C(=O)NCC2CCCO2)cc1,395.19763,[M-H]-,45.0,val,CC(C)c1ccccc1OCC(=O)Nc1ccc(C(=O)NCC2CCCO2)cc1 +493038,CC(C)c1ccccc1OCC(=O)Nc1ccc(C(=O)NCC2CCCO2)cc1,395.19763,[M-H]-,60.0,val,CC(C)c1ccccc1OCC(=O)Nc1ccc(C(=O)NCC2CCCO2)cc1 +493039,CC(C)c1ccccc1OCC(=O)Nc1ccc(C(=O)NCC2CCCO2)cc1,395.19763,[M-H]-,20.0,val,CC(C)c1ccccc1OCC(=O)Nc1ccc(C(=O)NCC2CCCO2)cc1 +493040,CC(C)c1ccccc1OCC(=O)Nc1ccc(C(=O)NCC2CCCO2)cc1,431.17431,[M+Cl]-,20.0,val,CC(C)c1ccccc1OCC(=O)Nc1ccc(C(=O)NCC2CCCO2)cc1 +493041,CC(C)c1ccccc1OCC(=O)Nc1ccc(C(=O)NCC2CCCO2)cc1,431.17431,[M+Cl]-,20.0,val,CC(C)c1ccccc1OCC(=O)Nc1ccc(C(=O)NCC2CCCO2)cc1 +493042,CC(C)c1ccccc1OCC(=O)Nc1ccc(C(=O)NCC2CCCO2)cc1,431.17431,[M+Cl]-,60.0,val,CC(C)c1ccccc1OCC(=O)Nc1ccc(C(=O)NCC2CCCO2)cc1 +493043,CC(C)c1ccccc1OCC(=O)Nc1ccc(C(=O)NCC2CCCO2)cc1,431.17431,[M+Cl]-,15.0,val,CC(C)c1ccccc1OCC(=O)Nc1ccc(C(=O)NCC2CCCO2)cc1 +493044,CC(C)c1ccccc1OCC(=O)Nc1ccc(C(=O)NCC2CCCO2)cc1,431.17431,[M+Cl]-,20.0,val,CC(C)c1ccccc1OCC(=O)Nc1ccc(C(=O)NCC2CCCO2)cc1 +493045,CC(C)c1ccccc1OCC(=O)Nc1ccc(C(=O)NCC2CCCO2)cc1,441.20311,[M+FA]-,20.0,val,CC(C)c1ccccc1OCC(=O)Nc1ccc(C(=O)NCC2CCCO2)cc1 +493046,CC(C)c1ccccc1OCC(=O)Nc1ccc(C(=O)NCC2CCCO2)cc1,441.20311,[M+FA]-,20.0,val,CC(C)c1ccccc1OCC(=O)Nc1ccc(C(=O)NCC2CCCO2)cc1 +493047,CC(C)c1ccccc1OCC(=O)Nc1ccc(C(=O)NCC2CCCO2)cc1,441.20311,[M+FA]-,60.0,val,CC(C)c1ccccc1OCC(=O)Nc1ccc(C(=O)NCC2CCCO2)cc1 +493048,CC(C)c1ccccc1OCC(=O)Nc1ccc(C(=O)NCC2CCCO2)cc1,441.20311,[M+FA]-,15.0,val,CC(C)c1ccccc1OCC(=O)Nc1ccc(C(=O)NCC2CCCO2)cc1 +493049,CC(C)c1ccccc1OCC(=O)Nc1ccc(C(=O)NCC2CCCO2)cc1,441.20311,[M+FA]-,20.0,val,CC(C)c1ccccc1OCC(=O)Nc1ccc(C(=O)NCC2CCCO2)cc1 +493050,COc1ccccc1OC(C)C(=O)Nc1cccc(C(=O)N2CCC(C)CC2)c1,395.19763,[M-H]-,20.0,val,COc1ccccc1OC(C)C(=O)Nc1cccc(C(=O)N2CCC(C)CC2)c1 +493051,COc1ccccc1OC(C)C(=O)Nc1cccc(C(=O)N2CCC(C)CC2)c1,395.19763,[M-H]-,20.0,val,COc1ccccc1OC(C)C(=O)Nc1cccc(C(=O)N2CCC(C)CC2)c1 +493052,COc1ccccc1OC(C)C(=O)Nc1cccc(C(=O)N2CCC(C)CC2)c1,395.19763,[M-H]-,60.0,val,COc1ccccc1OC(C)C(=O)Nc1cccc(C(=O)N2CCC(C)CC2)c1 +493053,COc1ccccc1OC(C)C(=O)Nc1cccc(C(=O)N2CCC(C)CC2)c1,395.19763,[M-H]-,30.0,val,COc1ccccc1OC(C)C(=O)Nc1cccc(C(=O)N2CCC(C)CC2)c1 +493054,COc1ccccc1OC(C)C(=O)Nc1cccc(C(=O)N2CCC(C)CC2)c1,395.19763,[M-H]-,20.0,val,COc1ccccc1OC(C)C(=O)Nc1cccc(C(=O)N2CCC(C)CC2)c1 +493055,COc1ccccc1OC(C)C(=O)Nc1cccc(C(=O)N2CCC(C)CC2)c1,431.17431,[M+Cl]-,20.0,val,COc1ccccc1OC(C)C(=O)Nc1cccc(C(=O)N2CCC(C)CC2)c1 +493056,COc1ccccc1OC(C)C(=O)Nc1cccc(C(=O)N2CCC(C)CC2)c1,431.17431,[M+Cl]-,20.0,val,COc1ccccc1OC(C)C(=O)Nc1cccc(C(=O)N2CCC(C)CC2)c1 +493057,COc1ccccc1OC(C)C(=O)Nc1cccc(C(=O)N2CCC(C)CC2)c1,431.17431,[M+Cl]-,20.0,val,COc1ccccc1OC(C)C(=O)Nc1cccc(C(=O)N2CCC(C)CC2)c1 +493058,COc1ccccc1OC(C)C(=O)Nc1cccc(C(=O)N2CCC(C)CC2)c1,397.21218,[M+H]+,20.0,val,COc1ccccc1OC(C)C(=O)Nc1cccc(C(=O)N2CCC(C)CC2)c1 +493059,COc1ccccc1OC(C)C(=O)Nc1cccc(C(=O)N2CCC(C)CC2)c1,397.21218,[M+H]+,20.0,val,COc1ccccc1OC(C)C(=O)Nc1cccc(C(=O)N2CCC(C)CC2)c1 +493060,COc1ccccc1OC(C)C(=O)Nc1cccc(C(=O)N2CCC(C)CC2)c1,397.21218,[M+H]+,30.0,val,COc1ccccc1OC(C)C(=O)Nc1cccc(C(=O)N2CCC(C)CC2)c1 +493061,COc1ccccc1OC(C)C(=O)Nc1cccc(C(=O)N2CCC(C)CC2)c1,397.21218,[M+H]+,60.0,val,COc1ccccc1OC(C)C(=O)Nc1cccc(C(=O)N2CCC(C)CC2)c1 +493062,COc1ccccc1OC(C)C(=O)Nc1cccc(C(=O)N2CCC(C)CC2)c1,397.21218,[M+H]+,20.0,val,COc1ccccc1OC(C)C(=O)Nc1cccc(C(=O)N2CCC(C)CC2)c1 +493063,COc1ccccc1OC(C)C(=O)Nc1cccc(C(=O)N2CCC(C)CC2)c1,397.21218,[M+H]+,45.0,val,COc1ccccc1OC(C)C(=O)Nc1cccc(C(=O)N2CCC(C)CC2)c1 +493064,COc1ccccc1OC(C)C(=O)Nc1cccc(C(=O)N2CCC(C)CC2)c1,397.21218,[M+H]+,20.0,val,COc1ccccc1OC(C)C(=O)Nc1cccc(C(=O)N2CCC(C)CC2)c1 +493065,COc1ccccc1OC(C)C(=O)Nc1cccc(C(=O)N2CCC(C)CC2)c1,397.21218,[M+H]+,60.0,val,COc1ccccc1OC(C)C(=O)Nc1cccc(C(=O)N2CCC(C)CC2)c1 +493066,CC(C)c1ccccc1OCC(=O)Nc1ccc(C(=O)NCC2CCCO2)cc1,397.21218,[M+H]+,20.0,val,CC(C)c1ccccc1OCC(=O)Nc1ccc(C(=O)NCC2CCCO2)cc1 +493067,CC(C)c1ccccc1OCC(=O)Nc1ccc(C(=O)NCC2CCCO2)cc1,397.21218,[M+H]+,20.0,val,CC(C)c1ccccc1OCC(=O)Nc1ccc(C(=O)NCC2CCCO2)cc1 +493068,CC(C)c1ccccc1OCC(=O)Nc1ccc(C(=O)NCC2CCCO2)cc1,397.21218,[M+H]+,60.0,val,CC(C)c1ccccc1OCC(=O)Nc1ccc(C(=O)NCC2CCCO2)cc1 +493069,CC(C)c1ccccc1OCC(=O)Nc1ccc(C(=O)NCC2CCCO2)cc1,397.21218,[M+H]+,30.0,val,CC(C)c1ccccc1OCC(=O)Nc1ccc(C(=O)NCC2CCCO2)cc1 +493070,CC(C)c1ccccc1OCC(=O)Nc1ccc(C(=O)NCC2CCCO2)cc1,397.21218,[M+H]+,20.0,val,CC(C)c1ccccc1OCC(=O)Nc1ccc(C(=O)NCC2CCCO2)cc1 +493071,CC(C)c1ccccc1OCC(=O)Nc1ccc(C(=O)NCC2CCCO2)cc1,397.21218,[M+H]+,60.0,val,CC(C)c1ccccc1OCC(=O)Nc1ccc(C(=O)NCC2CCCO2)cc1 +493072,CC(C)c1ccccc1OCC(=O)Nc1ccc(C(=O)NCC2CCCO2)cc1,397.21218,[M+H]+,30.0,val,CC(C)c1ccccc1OCC(=O)Nc1ccc(C(=O)NCC2CCCO2)cc1 +493073,CC(C)c1ccccc1OCC(=O)Nc1ccc(C(=O)NCC2CCCO2)cc1,397.21218,[M+H]+,20.0,val,CC(C)c1ccccc1OCC(=O)Nc1ccc(C(=O)NCC2CCCO2)cc1 +493074,CCCCOc1ccc(C(=O)Nc2ccc(OC)c(N3CCCCC3=O)c2)cc1,397.21218,[M+H]+,20.0,val,CCCCOc1ccc(C(=O)Nc2ccc(OC)c(N3CCCCC3=O)c2)cc1 +493075,CCCCOc1ccc(C(=O)Nc2ccc(OC)c(N3CCCCC3=O)c2)cc1,397.21218,[M+H]+,20.0,val,CCCCOc1ccc(C(=O)Nc2ccc(OC)c(N3CCCCC3=O)c2)cc1 +493076,CCCCOc1ccc(C(=O)Nc2ccc(OC)c(N3CCCCC3=O)c2)cc1,397.21218,[M+H]+,45.0,val,CCCCOc1ccc(C(=O)Nc2ccc(OC)c(N3CCCCC3=O)c2)cc1 +493077,CCCCOc1ccc(C(=O)Nc2ccc(OC)c(N3CCCCC3=O)c2)cc1,397.21218,[M+H]+,60.0,val,CCCCOc1ccc(C(=O)Nc2ccc(OC)c(N3CCCCC3=O)c2)cc1 +493078,CCCCOc1ccc(C(=O)Nc2ccc(OC)c(N3CCCCC3=O)c2)cc1,397.21218,[M+H]+,20.0,val,CCCCOc1ccc(C(=O)Nc2ccc(OC)c(N3CCCCC3=O)c2)cc1 +493079,CCCCOc1ccc(C(=O)Nc2ccc(OC)c(N3CCCCC3=O)c2)cc1,397.21218,[M+H]+,60.0,val,CCCCOc1ccc(C(=O)Nc2ccc(OC)c(N3CCCCC3=O)c2)cc1 +493080,CCCCOc1ccc(C(=O)Nc2ccc(OC)c(N3CCCCC3=O)c2)cc1,397.21218,[M+H]+,45.0,val,CCCCOc1ccc(C(=O)Nc2ccc(OC)c(N3CCCCC3=O)c2)cc1 +493081,CCCCOc1ccc(C(=O)Nc2ccc(OC)c(N3CCCCC3=O)c2)cc1,397.21218,[M+H]+,20.0,val,CCCCOc1ccc(C(=O)Nc2ccc(OC)c(N3CCCCC3=O)c2)cc1 +493082,C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)O)C1CCOC(=O)c1cc(O)c(O)c(O)c1,527.14063,[M-H]-,20.0,val,C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)O)C1CCOC(=O)c1cc(O)c(O)c(O)c1 +493083,C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)O)C1CCOC(=O)c1cc(O)c(O)c(O)c1,527.14063,[M-H]-,20.0,val,C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)O)C1CCOC(=O)c1cc(O)c(O)c(O)c1 +493084,C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)O)C1CCOC(=O)c1cc(O)c(O)c(O)c1,527.14063,[M-H]-,60.0,val,C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)O)C1CCOC(=O)c1cc(O)c(O)c(O)c1 +493085,C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)O)C1CCOC(=O)c1cc(O)c(O)c(O)c1,527.14063,[M-H]-,30.0,val,C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)O)C1CCOC(=O)c1cc(O)c(O)c(O)c1 +493086,C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)O)C1CCOC(=O)c1cc(O)c(O)c(O)c1,527.14063,[M-H]-,20.0,val,C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)O)C1CCOC(=O)c1cc(O)c(O)c(O)c1 +493087,C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)O)C1CCOC(=O)c1cc(O)c(O)c(O)c1,563.11731,[M+Cl]-,20.0,val,C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)O)C1CCOC(=O)c1cc(O)c(O)c(O)c1 +493088,C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)O)C1CCOC(=O)c1cc(O)c(O)c(O)c1,563.11731,[M+Cl]-,20.0,val,C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)O)C1CCOC(=O)c1cc(O)c(O)c(O)c1 +493089,C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)O)C1CCOC(=O)c1cc(O)c(O)c(O)c1,563.11731,[M+Cl]-,60.0,val,C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)O)C1CCOC(=O)c1cc(O)c(O)c(O)c1 +493090,C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)O)C1CCOC(=O)c1cc(O)c(O)c(O)c1,563.11731,[M+Cl]-,30.0,val,C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)O)C1CCOC(=O)c1cc(O)c(O)c(O)c1 +493091,C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)O)C1CCOC(=O)c1cc(O)c(O)c(O)c1,563.11731,[M+Cl]-,20.0,val,C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)O)C1CCOC(=O)c1cc(O)c(O)c(O)c1 +493092,C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)O)C1CCOC(=O)c1cc(O)c(O)c(O)c1,546.18173,[M+NH4]+,15.0,val,C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)O)C1CCOC(=O)c1cc(O)c(O)c(O)c1 +493093,C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)O)C1CCOC(=O)c1cc(O)c(O)c(O)c1,546.18173,[M+NH4]+,15.0,val,C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)O)C1CCOC(=O)c1cc(O)c(O)c(O)c1 +493094,C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)O)C1CCOC(=O)c1cc(O)c(O)c(O)c1,546.18173,[M+NH4]+,20.0,val,C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)O)C1CCOC(=O)c1cc(O)c(O)c(O)c1 +493095,C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)O)C1CCOC(=O)c1cc(O)c(O)c(O)c1,546.18173,[M+NH4]+,60.0,val,C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)O)C1CCOC(=O)c1cc(O)c(O)c(O)c1 +493096,C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)O)C1CCOC(=O)c1cc(O)c(O)c(O)c1,546.18173,[M+NH4]+,15.0,val,C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)O)C1CCOC(=O)c1cc(O)c(O)c(O)c1 +493097,COC(=O)C1=CC[C@@]23CC[C@@H]([C@@](C)(/C=C/C=C(\C)C(=O)O)OC2=O)[C@@]3(OC(C)=O)CC1,450.21224,[M+NH4]+,20.0,val,COC(=O)C1=CC[C@@]23CC[C@@H]([C@@](C)(/C=C/C=C(\C)C(=O)O)OC2=O)[C@@]3(OC(C)=O)CC1 +493098,COC(=O)C1=CC[C@@]23CC[C@@H]([C@@](C)(/C=C/C=C(\C)C(=O)O)OC2=O)[C@@]3(OC(C)=O)CC1,450.21224,[M+NH4]+,20.0,val,COC(=O)C1=CC[C@@]23CC[C@@H]([C@@](C)(/C=C/C=C(\C)C(=O)O)OC2=O)[C@@]3(OC(C)=O)CC1 +493099,COC(=O)C1=CC[C@@]23CC[C@@H]([C@@](C)(/C=C/C=C(\C)C(=O)O)OC2=O)[C@@]3(OC(C)=O)CC1,450.21224,[M+NH4]+,60.0,val,COC(=O)C1=CC[C@@]23CC[C@@H]([C@@](C)(/C=C/C=C(\C)C(=O)O)OC2=O)[C@@]3(OC(C)=O)CC1 +493100,COC(=O)C1=CC[C@@]23CC[C@@H]([C@@](C)(/C=C/C=C(\C)C(=O)O)OC2=O)[C@@]3(OC(C)=O)CC1,450.21224,[M+NH4]+,15.0,val,COC(=O)C1=CC[C@@]23CC[C@@H]([C@@](C)(/C=C/C=C(\C)C(=O)O)OC2=O)[C@@]3(OC(C)=O)CC1 +493101,COC(=O)C1=CC[C@@]23CC[C@@H]([C@@](C)(/C=C/C=C(\C)C(=O)O)OC2=O)[C@@]3(OC(C)=O)CC1,450.21224,[M+NH4]+,20.0,val,COC(=O)C1=CC[C@@]23CC[C@@H]([C@@](C)(/C=C/C=C(\C)C(=O)O)OC2=O)[C@@]3(OC(C)=O)CC1 +493102,CC(=O)OC(CCc1cc(O)c(O)cc1)CC(CCc1cc(O)c(O)cc1)OC(C)=O,431.17114,[M-H]-,20.0,val,CC(=O)OC(CCc1ccc(O)c(O)c1)CC(CCc1ccc(O)c(O)c1)OC(C)=O +493103,CC(=O)OC(CCc1cc(O)c(O)cc1)CC(CCc1cc(O)c(O)cc1)OC(C)=O,431.17114,[M-H]-,20.0,val,CC(=O)OC(CCc1ccc(O)c(O)c1)CC(CCc1ccc(O)c(O)c1)OC(C)=O +493104,CC(=O)OC(CCc1cc(O)c(O)cc1)CC(CCc1cc(O)c(O)cc1)OC(C)=O,431.17114,[M-H]-,60.0,val,CC(=O)OC(CCc1ccc(O)c(O)c1)CC(CCc1ccc(O)c(O)c1)OC(C)=O +493105,CC(=O)OC(CCc1cc(O)c(O)cc1)CC(CCc1cc(O)c(O)cc1)OC(C)=O,431.17114,[M-H]-,20.0,val,CC(=O)OC(CCc1ccc(O)c(O)c1)CC(CCc1ccc(O)c(O)c1)OC(C)=O +493106,CC(=O)OC(CCc1cc(O)c(O)cc1)CC(CCc1cc(O)c(O)cc1)OC(C)=O,431.17114,[M-H]-,45.0,val,CC(=O)OC(CCc1ccc(O)c(O)c1)CC(CCc1ccc(O)c(O)c1)OC(C)=O +493107,CC(=O)OC(CCc1cc(O)c(O)cc1)CC(CCc1cc(O)c(O)cc1)OC(C)=O,450.21224,[M+NH4]+,20.0,val,CC(=O)OC(CCc1ccc(O)c(O)c1)CC(CCc1ccc(O)c(O)c1)OC(C)=O +493108,CC(=O)OC(CCc1cc(O)c(O)cc1)CC(CCc1cc(O)c(O)cc1)OC(C)=O,450.21224,[M+NH4]+,20.0,val,CC(=O)OC(CCc1ccc(O)c(O)c1)CC(CCc1ccc(O)c(O)c1)OC(C)=O +493109,CC(=O)OC(CCc1cc(O)c(O)cc1)CC(CCc1cc(O)c(O)cc1)OC(C)=O,450.21224,[M+NH4]+,60.0,val,CC(=O)OC(CCc1ccc(O)c(O)c1)CC(CCc1ccc(O)c(O)c1)OC(C)=O +493110,CC(=O)OC(CCc1cc(O)c(O)cc1)CC(CCc1cc(O)c(O)cc1)OC(C)=O,450.21224,[M+NH4]+,15.0,val,CC(=O)OC(CCc1ccc(O)c(O)c1)CC(CCc1ccc(O)c(O)c1)OC(C)=O +493111,CC(=O)OC(CCc1cc(O)c(O)cc1)CC(CCc1cc(O)c(O)cc1)OC(C)=O,450.21224,[M+NH4]+,20.0,val,CC(=O)OC(CCc1ccc(O)c(O)c1)CC(CCc1ccc(O)c(O)c1)OC(C)=O +493112,CC(=O)OC(CCc1cc(O)c(O)cc1)CC(CCc1cc(O)c(O)cc1)OC(C)=O,450.21224,[M+NH4]+,60.0,val,CC(=O)OC(CCc1ccc(O)c(O)c1)CC(CCc1ccc(O)c(O)c1)OC(C)=O +493113,CC(=O)OC(CCc1cc(O)c(O)cc1)CC(CCc1cc(O)c(O)cc1)OC(C)=O,450.21224,[M+NH4]+,15.0,val,CC(=O)OC(CCc1ccc(O)c(O)c1)CC(CCc1ccc(O)c(O)c1)OC(C)=O +493114,CC(=O)OC(CCc1cc(O)c(O)cc1)CC(CCc1cc(O)c(O)cc1)OC(C)=O,450.21224,[M+NH4]+,20.0,val,CC(=O)OC(CCc1ccc(O)c(O)c1)CC(CCc1ccc(O)c(O)c1)OC(C)=O +493115,COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C,477.17662,[M+FA]-,20.0,val,COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C +493116,COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C,477.17662,[M+FA]-,20.0,val,COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C +493117,COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C,477.17662,[M+FA]-,60.0,val,COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C +493118,COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C,477.17662,[M+FA]-,15.0,val,COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C +493119,COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C,477.17662,[M+FA]-,20.0,val,COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C +493120,COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C,433.18569,[M+H]+,20.0,val,COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C +493121,COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C,433.18569,[M+H]+,20.0,val,COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C +493122,COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C,433.18569,[M+H]+,60.0,val,COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C +493123,COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C,433.18569,[M+H]+,15.0,val,COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C +493124,COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C,433.18569,[M+H]+,20.0,val,COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C +493125,Cc1c(CNC(=O)N2CC(OC(C)C)C2)ccc(-c2nc(Nc3cn(C)nc3)ncc2)c1,480.23648,[M+FA]-,20.0,val,Cc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1CNC(=O)N1CC(OC(C)C)C1 +493126,Cc1c(CNC(=O)N2CC(OC(C)C)C2)ccc(-c2nc(Nc3cn(C)nc3)ncc2)c1,480.23648,[M+FA]-,20.0,val,Cc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1CNC(=O)N1CC(OC(C)C)C1 +493127,Cc1c(CNC(=O)N2CC(OC(C)C)C2)ccc(-c2nc(Nc3cn(C)nc3)ncc2)c1,480.23648,[M+FA]-,15.0,val,Cc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1CNC(=O)N1CC(OC(C)C)C1 +493128,Cc1c(CNC(=O)N2CC(OC(C)C)C2)ccc(-c2nc(Nc3cn(C)nc3)ncc2)c1,480.23648,[M+FA]-,20.0,val,Cc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1CNC(=O)N1CC(OC(C)C)C1 +493129,Cc1c(CNC(=O)N2CC(OC(C)C)C2)ccc(-c2nc(Nc3cn(C)nc3)ncc2)c1,480.23648,[M+FA]-,15.0,val,Cc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1CNC(=O)N1CC(OC(C)C)C1 +493130,Cc1c(CNC(=O)N2CC(OC(C)C)C2)ccc(-c2nc(Nc3cn(C)nc3)ncc2)c1,480.23648,[M+FA]-,20.0,val,Cc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1CNC(=O)N1CC(OC(C)C)C1 +493131,Cc1c(CNC(=O)N2CC(OC(C)C)C2)ccc(-c2nc(Nc3cn(C)nc3)ncc2)c1,436.24555,[M+H]+,20.0,val,Cc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1CNC(=O)N1CC(OC(C)C)C1 +493132,Cc1c(CNC(=O)N2CC(OC(C)C)C2)ccc(-c2nc(Nc3cn(C)nc3)ncc2)c1,436.24555,[M+H]+,20.0,val,Cc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1CNC(=O)N1CC(OC(C)C)C1 +493133,Cc1c(CNC(=O)N2CC(OC(C)C)C2)ccc(-c2nc(Nc3cn(C)nc3)ncc2)c1,436.24555,[M+H]+,60.0,val,Cc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1CNC(=O)N1CC(OC(C)C)C1 +493134,Cc1c(CNC(=O)N2CC(OC(C)C)C2)ccc(-c2nc(Nc3cn(C)nc3)ncc2)c1,436.24555,[M+H]+,30.0,val,Cc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1CNC(=O)N1CC(OC(C)C)C1 +493135,Cc1c(CNC(=O)N2CC(OC(C)C)C2)ccc(-c2nc(Nc3cn(C)nc3)ncc2)c1,436.24555,[M+H]+,20.0,val,Cc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1CNC(=O)N1CC(OC(C)C)C1 +493136,Cc1c(CNC(=O)N2CC(OC(C)C)C2)ccc(-c2nc(Nc3cn(C)nc3)ncc2)c1,436.24555,[M+H]+,60.0,val,Cc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1CNC(=O)N1CC(OC(C)C)C1 +493137,Cc1c(CNC(=O)N2CC(OC(C)C)C2)ccc(-c2nc(Nc3cn(C)nc3)ncc2)c1,436.24555,[M+H]+,30.0,val,Cc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1CNC(=O)N1CC(OC(C)C)C1 +493138,Cc1c(CNC(=O)N2CC(OC(C)C)C2)ccc(-c2nc(Nc3cn(C)nc3)ncc2)c1,436.24555,[M+H]+,20.0,val,Cc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1CNC(=O)N1CC(OC(C)C)C1 +493139,NC(=O)C1CCN(C(=O)CCc2nnc3c(N4CCCCC4)nc4ccccc4n23)CC1,436.24555,[M+H]+,30.0,val,NC(=O)C1CCN(C(=O)CCc2nnc3c(N4CCCCC4)nc4ccccc4n23)CC1 +493140,NC(=O)C1CCN(C(=O)CCc2nnc3c(N4CCCCC4)nc4ccccc4n23)CC1,436.24555,[M+H]+,30.0,val,NC(=O)C1CCN(C(=O)CCc2nnc3c(N4CCCCC4)nc4ccccc4n23)CC1 +493141,NC(=O)C1CCN(C(=O)CCc2nnc3c(N4CCCCC4)nc4ccccc4n23)CC1,436.24555,[M+H]+,20.0,val,NC(=O)C1CCN(C(=O)CCc2nnc3c(N4CCCCC4)nc4ccccc4n23)CC1 +493142,NC(=O)C1CCN(C(=O)CCc2nnc3c(N4CCCCC4)nc4ccccc4n23)CC1,436.24555,[M+H]+,60.0,val,NC(=O)C1CCN(C(=O)CCc2nnc3c(N4CCCCC4)nc4ccccc4n23)CC1 +493143,NC(=O)C1CCN(C(=O)CCc2nnc3c(N4CCCCC4)nc4ccccc4n23)CC1,436.24555,[M+H]+,30.0,val,NC(=O)C1CCN(C(=O)CCc2nnc3c(N4CCCCC4)nc4ccccc4n23)CC1 +493144,O=C1[C@H]2CCCC[C@H]2C(=O)N1CCCCN1CCN(c2nsc3ccccc23)CC1,427.21622,[M+H]+,20.0,val,O=C1[C@H]2CCCC[C@H]2C(=O)N1CCCCN1CCN(c2nsc3ccccc23)CC1 +493145,O=C1[C@H]2CCCC[C@H]2C(=O)N1CCCCN1CCN(c2nsc3ccccc23)CC1,427.21622,[M+H]+,20.0,val,O=C1[C@H]2CCCC[C@H]2C(=O)N1CCCCN1CCN(c2nsc3ccccc23)CC1 +493146,O=C1[C@H]2CCCC[C@H]2C(=O)N1CCCCN1CCN(c2nsc3ccccc23)CC1,427.21622,[M+H]+,60.0,val,O=C1[C@H]2CCCC[C@H]2C(=O)N1CCCCN1CCN(c2nsc3ccccc23)CC1 +493147,O=C1[C@H]2CCCC[C@H]2C(=O)N1CCCCN1CCN(c2nsc3ccccc23)CC1,427.21622,[M+H]+,20.0,val,O=C1[C@H]2CCCC[C@H]2C(=O)N1CCCCN1CCN(c2nsc3ccccc23)CC1 +493148,O=C1[C@H]2CCCC[C@H]2C(=O)N1CCCCN1CCN(c2nsc3ccccc23)CC1,427.21622,[M+H]+,60.0,val,O=C1[C@H]2CCCC[C@H]2C(=O)N1CCCCN1CCN(c2nsc3ccccc23)CC1 +493149,O=C1[C@H]2CCCC[C@H]2C(=O)N1CCCCN1CCN(c2nsc3ccccc23)CC1,427.21622,[M+H]+,20.0,val,O=C1[C@H]2CCCC[C@H]2C(=O)N1CCCCN1CCN(c2nsc3ccccc23)CC1 +493150,O=C1[C@H]2CCCC[C@H]2C(=O)N1CCCCN1CCN(c2nsc3ccccc23)CC1,427.21622,[M+H]+,20.0,val,O=C1[C@H]2CCCC[C@H]2C(=O)N1CCCCN1CCN(c2nsc3ccccc23)CC1 +493151,O=C1[C@H]2CCCC[C@H]2C(=O)N1CCCCN1CCN(c2nsc3ccccc23)CC1,427.21622,[M+H]+,60.0,val,O=C1[C@H]2CCCC[C@H]2C(=O)N1CCCCN1CCN(c2nsc3ccccc23)CC1 +493152,O=C1[C@H]2CCCC[C@H]2C(=O)N1CCCCN1CCN(c2nsc3ccccc23)CC1,427.21622,[M+H]+,20.0,val,O=C1[C@H]2CCCC[C@H]2C(=O)N1CCCCN1CCN(c2nsc3ccccc23)CC1 +493153,O=C1[C@H]2CCCC[C@H]2C(=O)N1CCCCN1CCN(c2nsc3ccccc23)CC1,427.21622,[M+H]+,45.0,val,O=C1[C@H]2CCCC[C@H]2C(=O)N1CCCCN1CCN(c2nsc3ccccc23)CC1 +493154,O=C(NCCN1CCCCC1)c1ccc(-c2ccc(N3CCSCC3)nc2)cc1,411.22131,[M+H]+,20.0,val,O=C(NCCN1CCCCC1)c1ccc(-c2ccc(N3CCSCC3)nc2)cc1 +493155,O=C(NCCN1CCCCC1)c1ccc(-c2ccc(N3CCSCC3)nc2)cc1,411.22131,[M+H]+,20.0,val,O=C(NCCN1CCCCC1)c1ccc(-c2ccc(N3CCSCC3)nc2)cc1 +493156,O=C(NCCN1CCCCC1)c1ccc(-c2ccc(N3CCSCC3)nc2)cc1,411.22131,[M+H]+,45.0,val,O=C(NCCN1CCCCC1)c1ccc(-c2ccc(N3CCSCC3)nc2)cc1 +493157,O=C(NCCN1CCCCC1)c1ccc(-c2ccc(N3CCSCC3)nc2)cc1,411.22131,[M+H]+,60.0,val,O=C(NCCN1CCCCC1)c1ccc(-c2ccc(N3CCSCC3)nc2)cc1 +493158,O=C(NCCN1CCCCC1)c1ccc(-c2ccc(N3CCSCC3)nc2)cc1,411.22131,[M+H]+,20.0,val,O=C(NCCN1CCCCC1)c1ccc(-c2ccc(N3CCSCC3)nc2)cc1 +493159,O=C(NCCN1CCCCC1)c1ccc(-c2ccc(N3CCSCC3)nc2)cc1,411.22131,[M+H]+,45.0,val,O=C(NCCN1CCCCC1)c1ccc(-c2ccc(N3CCSCC3)nc2)cc1 +493160,O=C(NCCN1CCCCC1)c1ccc(-c2ccc(N3CCSCC3)nc2)cc1,411.22131,[M+H]+,60.0,val,O=C(NCCN1CCCCC1)c1ccc(-c2ccc(N3CCSCC3)nc2)cc1 +493161,O=C(NCCN1CCCCC1)c1ccc(-c2ccc(N3CCSCC3)nc2)cc1,411.22131,[M+H]+,20.0,val,O=C(NCCN1CCCCC1)c1ccc(-c2ccc(N3CCSCC3)nc2)cc1 +493162,CCCN1CCN(C(=O)c2ccc(-c3ccc(N4CCSCC4)nc3)cc2)CC1,411.22131,[M+H]+,20.0,val,CCCN1CCN(C(=O)c2ccc(-c3ccc(N4CCSCC4)nc3)cc2)CC1 +493163,CCCN1CCN(C(=O)c2ccc(-c3ccc(N4CCSCC4)nc3)cc2)CC1,411.22131,[M+H]+,20.0,val,CCCN1CCN(C(=O)c2ccc(-c3ccc(N4CCSCC4)nc3)cc2)CC1 +493164,CCCN1CCN(C(=O)c2ccc(-c3ccc(N4CCSCC4)nc3)cc2)CC1,411.22131,[M+H]+,60.0,val,CCCN1CCN(C(=O)c2ccc(-c3ccc(N4CCSCC4)nc3)cc2)CC1 +493165,CCCN1CCN(C(=O)c2ccc(-c3ccc(N4CCSCC4)nc3)cc2)CC1,411.22131,[M+H]+,30.0,val,CCCN1CCN(C(=O)c2ccc(-c3ccc(N4CCSCC4)nc3)cc2)CC1 +493166,CCCN1CCN(C(=O)c2ccc(-c3ccc(N4CCSCC4)nc3)cc2)CC1,411.22131,[M+H]+,20.0,val,CCCN1CCN(C(=O)c2ccc(-c3ccc(N4CCSCC4)nc3)cc2)CC1 +493167,CSc1c(NC(=O)CN2CCN(CCSc3nc4ccccc4[nH]3)CC2)c(SC)nc(C)c1,501.15705,[M-H]-,20.0,val,CSc1cc(C)nc(SC)c1NC(=O)CN1CCN(CCSc2nc3ccccc3[nH]2)CC1 +493168,CSc1c(NC(=O)CN2CCN(CCSc3nc4ccccc4[nH]3)CC2)c(SC)nc(C)c1,501.15705,[M-H]-,20.0,val,CSc1cc(C)nc(SC)c1NC(=O)CN1CCN(CCSc2nc3ccccc3[nH]2)CC1 +493169,CSc1c(NC(=O)CN2CCN(CCSc3nc4ccccc4[nH]3)CC2)c(SC)nc(C)c1,501.15705,[M-H]-,60.0,val,CSc1cc(C)nc(SC)c1NC(=O)CN1CCN(CCSc2nc3ccccc3[nH]2)CC1 +493170,CSc1c(NC(=O)CN2CCN(CCSc3nc4ccccc4[nH]3)CC2)c(SC)nc(C)c1,501.15705,[M-H]-,20.0,val,CSc1cc(C)nc(SC)c1NC(=O)CN1CCN(CCSc2nc3ccccc3[nH]2)CC1 +493171,CSc1c(NC(=O)CN2CCN(CCSc3nc4ccccc4[nH]3)CC2)c(SC)nc(C)c1,501.15705,[M-H]-,45.0,val,CSc1cc(C)nc(SC)c1NC(=O)CN1CCN(CCSc2nc3ccccc3[nH]2)CC1 +493172,CSc1c(NC(=O)CN2CCN(CCSc3nc4ccccc4[nH]3)CC2)c(SC)nc(C)c1,537.13372,[M+Cl]-,20.0,val,CSc1cc(C)nc(SC)c1NC(=O)CN1CCN(CCSc2nc3ccccc3[nH]2)CC1 +493173,CSc1c(NC(=O)CN2CCN(CCSc3nc4ccccc4[nH]3)CC2)c(SC)nc(C)c1,537.13372,[M+Cl]-,20.0,val,CSc1cc(C)nc(SC)c1NC(=O)CN1CCN(CCSc2nc3ccccc3[nH]2)CC1 +493174,CSc1c(NC(=O)CN2CCN(CCSc3nc4ccccc4[nH]3)CC2)c(SC)nc(C)c1,503.1716,[M+H]+,20.0,val,CSc1cc(C)nc(SC)c1NC(=O)CN1CCN(CCSc2nc3ccccc3[nH]2)CC1 +493175,CSc1c(NC(=O)CN2CCN(CCSc3nc4ccccc4[nH]3)CC2)c(SC)nc(C)c1,503.1716,[M+H]+,20.0,val,CSc1cc(C)nc(SC)c1NC(=O)CN1CCN(CCSc2nc3ccccc3[nH]2)CC1 +493176,CSc1c(NC(=O)CN2CCN(CCSc3nc4ccccc4[nH]3)CC2)c(SC)nc(C)c1,503.1716,[M+H]+,60.0,val,CSc1cc(C)nc(SC)c1NC(=O)CN1CCN(CCSc2nc3ccccc3[nH]2)CC1 +493177,CSc1c(NC(=O)CN2CCN(CCSc3nc4ccccc4[nH]3)CC2)c(SC)nc(C)c1,503.1716,[M+H]+,30.0,val,CSc1cc(C)nc(SC)c1NC(=O)CN1CCN(CCSc2nc3ccccc3[nH]2)CC1 +493178,CSc1c(NC(=O)CN2CCN(CCSc3nc4ccccc4[nH]3)CC2)c(SC)nc(C)c1,503.1716,[M+H]+,20.0,val,CSc1cc(C)nc(SC)c1NC(=O)CN1CCN(CCSc2nc3ccccc3[nH]2)CC1 +493179,CC(O)C(=O)/C=C/C=C/C(=O)OC1C=C2COC(=O)C2(O)C2(C)CCCC(C)(C)C12,463.19736,[M+FA]-,20.0,val,CC(O)C(=O)/C=C/C=C/C(=O)OC1C=C2COC(=O)C2(O)C2(C)CCCC(C)(C)C12 +493180,CC(O)C(=O)/C=C/C=C/C(=O)OC1C=C2COC(=O)C2(O)C2(C)CCCC(C)(C)C12,463.19736,[M+FA]-,20.0,val,CC(O)C(=O)/C=C/C=C/C(=O)OC1C=C2COC(=O)C2(O)C2(C)CCCC(C)(C)C12 +493181,CC(O)C(=O)/C=C/C=C/C(=O)OC1C=C2COC(=O)C2(O)C2(C)CCCC(C)(C)C12,463.19736,[M+FA]-,60.0,val,CC(O)C(=O)/C=C/C=C/C(=O)OC1C=C2COC(=O)C2(O)C2(C)CCCC(C)(C)C12 +493182,CC(O)C(=O)/C=C/C=C/C(=O)OC1C=C2COC(=O)C2(O)C2(C)CCCC(C)(C)C12,463.19736,[M+FA]-,15.0,val,CC(O)C(=O)/C=C/C=C/C(=O)OC1C=C2COC(=O)C2(O)C2(C)CCCC(C)(C)C12 +493183,CC(O)C(=O)/C=C/C=C/C(=O)OC1C=C2COC(=O)C2(O)C2(C)CCCC(C)(C)C12,463.19736,[M+FA]-,20.0,val,CC(O)C(=O)/C=C/C=C/C(=O)OC1C=C2COC(=O)C2(O)C2(C)CCCC(C)(C)C12 +493184,COC(=O)C1(C)CCC(=O)C2(C)c3c(cc(C(C)C)cc3O)C(O)C(OC(C)=O)C12,383.18531,[M+H-2H2O]+,20.0,val,COC(=O)C1(C)CCC(=O)C2(C)c3c(O)cc(C(C)C)cc3C(O)C(OC(C)=O)C12 +493185,COC(=O)C1(C)CCC(=O)C2(C)c3c(cc(C(C)C)cc3O)C(O)C(OC(C)=O)C12,383.18531,[M+H-2H2O]+,20.0,val,COC(=O)C1(C)CCC(=O)C2(C)c3c(O)cc(C(C)C)cc3C(O)C(OC(C)=O)C12 +493186,COC(=O)C1(C)CCC(=O)C2(C)c3c(cc(C(C)C)cc3O)C(O)C(OC(C)=O)C12,383.18531,[M+H-2H2O]+,30.0,val,COC(=O)C1(C)CCC(=O)C2(C)c3c(O)cc(C(C)C)cc3C(O)C(OC(C)=O)C12 +493187,COC(=O)C1(C)CCC(=O)C2(C)c3c(cc(C(C)C)cc3O)C(O)C(OC(C)=O)C12,383.18531,[M+H-2H2O]+,60.0,val,COC(=O)C1(C)CCC(=O)C2(C)c3c(O)cc(C(C)C)cc3C(O)C(OC(C)=O)C12 +493188,COC(=O)C1(C)CCC(=O)C2(C)c3c(cc(C(C)C)cc3O)C(O)C(OC(C)=O)C12,383.18531,[M+H-2H2O]+,20.0,val,COC(=O)C1(C)CCC(=O)C2(C)c3c(O)cc(C(C)C)cc3C(O)C(OC(C)=O)C12 +493189,COC(=O)C1(C)CCC(=O)C2(C)c3c(cc(C(C)C)cc3O)C(O)C(OC(C)=O)C12,401.19587,[M+H-H2O]+,20.0,val,COC(=O)C1(C)CCC(=O)C2(C)c3c(O)cc(C(C)C)cc3C(O)C(OC(C)=O)C12 +493190,COC(=O)C1(C)CCC(=O)C2(C)c3c(cc(C(C)C)cc3O)C(O)C(OC(C)=O)C12,401.19587,[M+H-H2O]+,20.0,val,COC(=O)C1(C)CCC(=O)C2(C)c3c(O)cc(C(C)C)cc3C(O)C(OC(C)=O)C12 +493191,COC(=O)C1(C)CCC(=O)C2(C)c3c(cc(C(C)C)cc3O)C(O)C(OC(C)=O)C12,401.19587,[M+H-H2O]+,60.0,val,COC(=O)C1(C)CCC(=O)C2(C)c3c(O)cc(C(C)C)cc3C(O)C(OC(C)=O)C12 +493192,COC(=O)C1(C)CCC(=O)C2(C)c3c(cc(C(C)C)cc3O)C(O)C(OC(C)=O)C12,401.19587,[M+H-H2O]+,15.0,val,COC(=O)C1(C)CCC(=O)C2(C)c3c(O)cc(C(C)C)cc3C(O)C(OC(C)=O)C12 +493193,COC(=O)C1(C)CCC(=O)C2(C)c3c(cc(C(C)C)cc3O)C(O)C(OC(C)=O)C12,401.19587,[M+H-H2O]+,20.0,val,COC(=O)C1(C)CCC(=O)C2(C)c3c(O)cc(C(C)C)cc3C(O)C(OC(C)=O)C12 +493194,COC(=O)C1(C)CCC(=O)C2(C)c3c(cc(C(C)C)cc3O)C(O)C(OC(C)=O)C12,436.23298,[M+NH4]+,20.0,val,COC(=O)C1(C)CCC(=O)C2(C)c3c(O)cc(C(C)C)cc3C(O)C(OC(C)=O)C12 +493195,COC(=O)C1(C)CCC(=O)C2(C)c3c(cc(C(C)C)cc3O)C(O)C(OC(C)=O)C12,436.23298,[M+NH4]+,20.0,val,COC(=O)C1(C)CCC(=O)C2(C)c3c(O)cc(C(C)C)cc3C(O)C(OC(C)=O)C12 +493196,COC(=O)C1(C)CCC(=O)C2(C)c3c(cc(C(C)C)cc3O)C(O)C(OC(C)=O)C12,436.23298,[M+NH4]+,60.0,val,COC(=O)C1(C)CCC(=O)C2(C)c3c(O)cc(C(C)C)cc3C(O)C(OC(C)=O)C12 +493197,COC(=O)C1(C)CCC(=O)C2(C)c3c(cc(C(C)C)cc3O)C(O)C(OC(C)=O)C12,436.23298,[M+NH4]+,15.0,val,COC(=O)C1(C)CCC(=O)C2(C)c3c(O)cc(C(C)C)cc3C(O)C(OC(C)=O)C12 +493198,COC(=O)C1(C)CCC(=O)C2(C)c3c(cc(C(C)C)cc3O)C(O)C(OC(C)=O)C12,436.23298,[M+NH4]+,20.0,val,COC(=O)C1(C)CCC(=O)C2(C)c3c(O)cc(C(C)C)cc3C(O)C(OC(C)=O)C12 +493199,C=CCc1cc(OC)c(OC(C)C(O)c2cc(OC)c(OC)c(OC)c2)c(OC)c1,401.19587,[M+H-H2O]+,20.0,val,C=CCc1cc(OC)c(OC(C)C(O)c2cc(OC)c(OC)c(OC)c2)c(OC)c1 +493200,C=CCc1cc(OC)c(OC(C)C(O)c2cc(OC)c(OC)c(OC)c2)c(OC)c1,401.19587,[M+H-H2O]+,20.0,val,C=CCc1cc(OC)c(OC(C)C(O)c2cc(OC)c(OC)c(OC)c2)c(OC)c1 +493201,C=CCc1cc(OC)c(OC(C)C(O)c2cc(OC)c(OC)c(OC)c2)c(OC)c1,401.19587,[M+H-H2O]+,60.0,val,C=CCc1cc(OC)c(OC(C)C(O)c2cc(OC)c(OC)c(OC)c2)c(OC)c1 +493202,C=CCc1cc(OC)c(OC(C)C(O)c2cc(OC)c(OC)c(OC)c2)c(OC)c1,401.19587,[M+H-H2O]+,15.0,val,C=CCc1cc(OC)c(OC(C)C(O)c2cc(OC)c(OC)c(OC)c2)c(OC)c1 +493203,C=CCc1cc(OC)c(OC(C)C(O)c2cc(OC)c(OC)c(OC)c2)c(OC)c1,401.19587,[M+H-H2O]+,20.0,val,C=CCc1cc(OC)c(OC(C)C(O)c2cc(OC)c(OC)c(OC)c2)c(OC)c1 +493204,CC[C@H]1O[C@@H]2O[C@H](/C=C/C=C/C=C/c3c(C)c(OC)cc(=O)o3)[C@H](O)[C@]2(C)[C@@]1(C)O,419.20643,[M+H]+,20.0,val,CC[C@H]1O[C@@H]2O[C@H](/C=C/C=C/C=C/c3oc(=O)cc(OC)c3C)[C@H](O)[C@]2(C)[C@@]1(C)O +493205,CC[C@H]1O[C@@H]2O[C@H](/C=C/C=C/C=C/c3c(C)c(OC)cc(=O)o3)[C@H](O)[C@]2(C)[C@@]1(C)O,419.20643,[M+H]+,20.0,val,CC[C@H]1O[C@@H]2O[C@H](/C=C/C=C/C=C/c3oc(=O)cc(OC)c3C)[C@H](O)[C@]2(C)[C@@]1(C)O +493206,CC[C@H]1O[C@@H]2O[C@H](/C=C/C=C/C=C/c3c(C)c(OC)cc(=O)o3)[C@H](O)[C@]2(C)[C@@]1(C)O,419.20643,[M+H]+,60.0,val,CC[C@H]1O[C@@H]2O[C@H](/C=C/C=C/C=C/c3oc(=O)cc(OC)c3C)[C@H](O)[C@]2(C)[C@@]1(C)O +493207,CC[C@H]1O[C@@H]2O[C@H](/C=C/C=C/C=C/c3c(C)c(OC)cc(=O)o3)[C@H](O)[C@]2(C)[C@@]1(C)O,419.20643,[M+H]+,30.0,val,CC[C@H]1O[C@@H]2O[C@H](/C=C/C=C/C=C/c3oc(=O)cc(OC)c3C)[C@H](O)[C@]2(C)[C@@]1(C)O +493208,CC[C@H]1O[C@@H]2O[C@H](/C=C/C=C/C=C/c3c(C)c(OC)cc(=O)o3)[C@H](O)[C@]2(C)[C@@]1(C)O,419.20643,[M+H]+,20.0,val,CC[C@H]1O[C@@H]2O[C@H](/C=C/C=C/C=C/c3oc(=O)cc(OC)c3C)[C@H](O)[C@]2(C)[C@@]1(C)O +493209,CC[C@H]1O[C@@H]2O[C@H](/C=C/C=C/C=C/c3c(C)c(OC)cc(=O)o3)[C@H](O)[C@]2(C)[C@@]1(C)O,436.23298,[M+NH4]+,20.0,val,CC[C@H]1O[C@@H]2O[C@H](/C=C/C=C/C=C/c3oc(=O)cc(OC)c3C)[C@H](O)[C@]2(C)[C@@]1(C)O +493210,CC[C@H]1O[C@@H]2O[C@H](/C=C/C=C/C=C/c3c(C)c(OC)cc(=O)o3)[C@H](O)[C@]2(C)[C@@]1(C)O,436.23298,[M+NH4]+,20.0,val,CC[C@H]1O[C@@H]2O[C@H](/C=C/C=C/C=C/c3oc(=O)cc(OC)c3C)[C@H](O)[C@]2(C)[C@@]1(C)O +493211,CC[C@H]1O[C@@H]2O[C@H](/C=C/C=C/C=C/c3c(C)c(OC)cc(=O)o3)[C@H](O)[C@]2(C)[C@@]1(C)O,436.23298,[M+NH4]+,60.0,val,CC[C@H]1O[C@@H]2O[C@H](/C=C/C=C/C=C/c3oc(=O)cc(OC)c3C)[C@H](O)[C@]2(C)[C@@]1(C)O +493212,CC[C@H]1O[C@@H]2O[C@H](/C=C/C=C/C=C/c3c(C)c(OC)cc(=O)o3)[C@H](O)[C@]2(C)[C@@]1(C)O,436.23298,[M+NH4]+,15.0,val,CC[C@H]1O[C@@H]2O[C@H](/C=C/C=C/C=C/c3oc(=O)cc(OC)c3C)[C@H](O)[C@]2(C)[C@@]1(C)O +493213,CC[C@H]1O[C@@H]2O[C@H](/C=C/C=C/C=C/c3c(C)c(OC)cc(=O)o3)[C@H](O)[C@]2(C)[C@@]1(C)O,436.23298,[M+NH4]+,20.0,val,CC[C@H]1O[C@@H]2O[C@H](/C=C/C=C/C=C/c3oc(=O)cc(OC)c3C)[C@H](O)[C@]2(C)[C@@]1(C)O +493214,CCCCCNC(=O)N1CCC(CN(Cc2ccc(Cl)cc2)Cc2ccc([N+](=O)[O-])s2)C1,477.17326,[M-H]-,20.0,val,CCCCCNC(=O)N1CCC(CN(Cc2ccc(Cl)cc2)Cc2ccc([N+](=O)[O-])s2)C1 +493215,CCCCCNC(=O)N1CCC(CN(Cc2ccc(Cl)cc2)Cc2ccc([N+](=O)[O-])s2)C1,477.17326,[M-H]-,20.0,val,CCCCCNC(=O)N1CCC(CN(Cc2ccc(Cl)cc2)Cc2ccc([N+](=O)[O-])s2)C1 +493216,CCCCCNC(=O)N1CCC(CN(Cc2ccc(Cl)cc2)Cc2ccc([N+](=O)[O-])s2)C1,477.17326,[M-H]-,60.0,val,CCCCCNC(=O)N1CCC(CN(Cc2ccc(Cl)cc2)Cc2ccc([N+](=O)[O-])s2)C1 +493217,CCCCCNC(=O)N1CCC(CN(Cc2ccc(Cl)cc2)Cc2ccc([N+](=O)[O-])s2)C1,477.17326,[M-H]-,15.0,val,CCCCCNC(=O)N1CCC(CN(Cc2ccc(Cl)cc2)Cc2ccc([N+](=O)[O-])s2)C1 +493218,CCCCCNC(=O)N1CCC(CN(Cc2ccc(Cl)cc2)Cc2ccc([N+](=O)[O-])s2)C1,477.17326,[M-H]-,20.0,val,CCCCCNC(=O)N1CCC(CN(Cc2ccc(Cl)cc2)Cc2ccc([N+](=O)[O-])s2)C1 +493219,CCCCCNC(=O)N1CCC(CN(Cc2ccc(Cl)cc2)Cc2ccc([N+](=O)[O-])s2)C1,477.17326,[M-H]-,60.0,val,CCCCCNC(=O)N1CCC(CN(Cc2ccc(Cl)cc2)Cc2ccc([N+](=O)[O-])s2)C1 +493220,CCCCCNC(=O)N1CCC(CN(Cc2ccc(Cl)cc2)Cc2ccc([N+](=O)[O-])s2)C1,477.17326,[M-H]-,15.0,val,CCCCCNC(=O)N1CCC(CN(Cc2ccc(Cl)cc2)Cc2ccc([N+](=O)[O-])s2)C1 +493221,CCCCCNC(=O)N1CCC(CN(Cc2ccc(Cl)cc2)Cc2ccc([N+](=O)[O-])s2)C1,477.17326,[M-H]-,20.0,val,CCCCCNC(=O)N1CCC(CN(Cc2ccc(Cl)cc2)Cc2ccc([N+](=O)[O-])s2)C1 +493222,CCCCCNC(=O)N1CCC(CN(Cc2ccc(Cl)cc2)Cc2ccc([N+](=O)[O-])s2)C1,513.14994,[M+Cl]-,20.0,val,CCCCCNC(=O)N1CCC(CN(Cc2ccc(Cl)cc2)Cc2ccc([N+](=O)[O-])s2)C1 +493223,CCCCCNC(=O)N1CCC(CN(Cc2ccc(Cl)cc2)Cc2ccc([N+](=O)[O-])s2)C1,513.14994,[M+Cl]-,15.0,val,CCCCCNC(=O)N1CCC(CN(Cc2ccc(Cl)cc2)Cc2ccc([N+](=O)[O-])s2)C1 +493224,CCCCCNC(=O)N1CCC(CN(Cc2ccc(Cl)cc2)Cc2ccc([N+](=O)[O-])s2)C1,523.17874,[M+FA]-,20.0,val,CCCCCNC(=O)N1CCC(CN(Cc2ccc(Cl)cc2)Cc2ccc([N+](=O)[O-])s2)C1 +493225,CCCCCNC(=O)N1CCC(CN(Cc2ccc(Cl)cc2)Cc2ccc([N+](=O)[O-])s2)C1,523.17874,[M+FA]-,20.0,val,CCCCCNC(=O)N1CCC(CN(Cc2ccc(Cl)cc2)Cc2ccc([N+](=O)[O-])s2)C1 +493226,CCCCCNC(=O)N1CCC(CN(Cc2ccc(Cl)cc2)Cc2ccc([N+](=O)[O-])s2)C1,523.17874,[M+FA]-,60.0,val,CCCCCNC(=O)N1CCC(CN(Cc2ccc(Cl)cc2)Cc2ccc([N+](=O)[O-])s2)C1 +493227,CCCCCNC(=O)N1CCC(CN(Cc2ccc(Cl)cc2)Cc2ccc([N+](=O)[O-])s2)C1,523.17874,[M+FA]-,15.0,val,CCCCCNC(=O)N1CCC(CN(Cc2ccc(Cl)cc2)Cc2ccc([N+](=O)[O-])s2)C1 +493228,CCCCCNC(=O)N1CCC(CN(Cc2ccc(Cl)cc2)Cc2ccc([N+](=O)[O-])s2)C1,523.17874,[M+FA]-,20.0,val,CCCCCNC(=O)N1CCC(CN(Cc2ccc(Cl)cc2)Cc2ccc([N+](=O)[O-])s2)C1 +493229,CCCCCNC(=O)N1CCC(CN(Cc2ccc(Cl)cc2)Cc2ccc([N+](=O)[O-])s2)C1,479.18782,[M+H]+,20.0,val,CCCCCNC(=O)N1CCC(CN(Cc2ccc(Cl)cc2)Cc2ccc([N+](=O)[O-])s2)C1 +493230,CCCCCNC(=O)N1CCC(CN(Cc2ccc(Cl)cc2)Cc2ccc([N+](=O)[O-])s2)C1,479.18782,[M+H]+,20.0,val,CCCCCNC(=O)N1CCC(CN(Cc2ccc(Cl)cc2)Cc2ccc([N+](=O)[O-])s2)C1 +493231,CCCCCNC(=O)N1CCC(CN(Cc2ccc(Cl)cc2)Cc2ccc([N+](=O)[O-])s2)C1,479.18782,[M+H]+,60.0,val,CCCCCNC(=O)N1CCC(CN(Cc2ccc(Cl)cc2)Cc2ccc([N+](=O)[O-])s2)C1 +493232,CCCCCNC(=O)N1CCC(CN(Cc2ccc(Cl)cc2)Cc2ccc([N+](=O)[O-])s2)C1,479.18782,[M+H]+,30.0,val,CCCCCNC(=O)N1CCC(CN(Cc2ccc(Cl)cc2)Cc2ccc([N+](=O)[O-])s2)C1 +493233,CCCCCNC(=O)N1CCC(CN(Cc2ccc(Cl)cc2)Cc2ccc([N+](=O)[O-])s2)C1,479.18782,[M+H]+,20.0,val,CCCCCNC(=O)N1CCC(CN(Cc2ccc(Cl)cc2)Cc2ccc([N+](=O)[O-])s2)C1 +493234,CCCCCNC(=O)N1CCC(CN(Cc2ccc(Cl)cc2)Cc2ccc([N+](=O)[O-])s2)C1,479.18782,[M+H]+,60.0,val,CCCCCNC(=O)N1CCC(CN(Cc2ccc(Cl)cc2)Cc2ccc([N+](=O)[O-])s2)C1 +493235,CCCCCNC(=O)N1CCC(CN(Cc2ccc(Cl)cc2)Cc2ccc([N+](=O)[O-])s2)C1,479.18782,[M+H]+,30.0,val,CCCCCNC(=O)N1CCC(CN(Cc2ccc(Cl)cc2)Cc2ccc([N+](=O)[O-])s2)C1 +493236,CCCCCNC(=O)N1CCC(CN(Cc2ccc(Cl)cc2)Cc2ccc([N+](=O)[O-])s2)C1,479.18782,[M+H]+,20.0,val,CCCCCNC(=O)N1CCC(CN(Cc2ccc(Cl)cc2)Cc2ccc([N+](=O)[O-])s2)C1 +493237,CN(C)[C@H]1CCCC[C@@H]1NC(=S)N[C@@H](c1ccccc1)[C@H](O)c1ccccc1,396.21151,[M-H]-,20.0,val,CN(C)[C@H]1CCCC[C@@H]1NC(=S)N[C@@H](c1ccccc1)[C@H](O)c1ccccc1 +493238,CN(C)[C@H]1CCCC[C@@H]1NC(=S)N[C@@H](c1ccccc1)[C@H](O)c1ccccc1,396.21151,[M-H]-,20.0,val,CN(C)[C@H]1CCCC[C@@H]1NC(=S)N[C@@H](c1ccccc1)[C@H](O)c1ccccc1 +493239,CN(C)[C@H]1CCCC[C@@H]1NC(=S)N[C@@H](c1ccccc1)[C@H](O)c1ccccc1,396.21151,[M-H]-,60.0,val,CN(C)[C@H]1CCCC[C@@H]1NC(=S)N[C@@H](c1ccccc1)[C@H](O)c1ccccc1 +493240,CN(C)[C@H]1CCCC[C@@H]1NC(=S)N[C@@H](c1ccccc1)[C@H](O)c1ccccc1,396.21151,[M-H]-,15.0,val,CN(C)[C@H]1CCCC[C@@H]1NC(=S)N[C@@H](c1ccccc1)[C@H](O)c1ccccc1 +493241,CN(C)[C@H]1CCCC[C@@H]1NC(=S)N[C@@H](c1ccccc1)[C@H](O)c1ccccc1,396.21151,[M-H]-,20.0,val,CN(C)[C@H]1CCCC[C@@H]1NC(=S)N[C@@H](c1ccccc1)[C@H](O)c1ccccc1 +493242,CN(C)[C@H]1CCCC[C@@H]1NC(=S)N[C@@H](c1ccccc1)[C@H](O)c1ccccc1,396.21151,[M-H]-,15.0,val,CN(C)[C@H]1CCCC[C@@H]1NC(=S)N[C@@H](c1ccccc1)[C@H](O)c1ccccc1 +493243,CN(C)[C@H]1CCCC[C@@H]1NC(=S)N[C@@H](c1ccccc1)[C@H](O)c1ccccc1,396.21151,[M-H]-,20.0,val,CN(C)[C@H]1CCCC[C@@H]1NC(=S)N[C@@H](c1ccccc1)[C@H](O)c1ccccc1 +493244,CN(C)[C@H]1CCCC[C@@H]1NC(=S)N[C@@H](c1ccccc1)[C@H](O)c1ccccc1,396.21151,[M-H]-,60.0,val,CN(C)[C@H]1CCCC[C@@H]1NC(=S)N[C@@H](c1ccccc1)[C@H](O)c1ccccc1 +493245,CN(C)[C@H]1CCCC[C@@H]1NC(=S)N[C@@H](c1ccccc1)[C@H](O)c1ccccc1,432.18819,[M+Cl]-,20.0,val,CN(C)[C@H]1CCCC[C@@H]1NC(=S)N[C@@H](c1ccccc1)[C@H](O)c1ccccc1 +493246,CN(C)[C@H]1CCCC[C@@H]1NC(=S)N[C@@H](c1ccccc1)[C@H](O)c1ccccc1,432.18819,[M+Cl]-,20.0,val,CN(C)[C@H]1CCCC[C@@H]1NC(=S)N[C@@H](c1ccccc1)[C@H](O)c1ccccc1 +493247,CN(C)[C@H]1CCCC[C@@H]1NC(=S)N[C@@H](c1ccccc1)[C@H](O)c1ccccc1,432.18819,[M+Cl]-,30.0,val,CN(C)[C@H]1CCCC[C@@H]1NC(=S)N[C@@H](c1ccccc1)[C@H](O)c1ccccc1 +493248,CN(C)[C@H]1CCCC[C@@H]1NC(=S)N[C@@H](c1ccccc1)[C@H](O)c1ccccc1,432.18819,[M+Cl]-,20.0,val,CN(C)[C@H]1CCCC[C@@H]1NC(=S)N[C@@H](c1ccccc1)[C@H](O)c1ccccc1 +493249,CN(C)[C@H]1CCCC[C@@H]1NC(=S)N[C@@H](c1ccccc1)[C@H](O)c1ccccc1,442.21699,[M+FA]-,20.0,val,CN(C)[C@H]1CCCC[C@@H]1NC(=S)N[C@@H](c1ccccc1)[C@H](O)c1ccccc1 +493250,CN(C)[C@H]1CCCC[C@@H]1NC(=S)N[C@@H](c1ccccc1)[C@H](O)c1ccccc1,442.21699,[M+FA]-,20.0,val,CN(C)[C@H]1CCCC[C@@H]1NC(=S)N[C@@H](c1ccccc1)[C@H](O)c1ccccc1 +493251,CN(C)[C@H]1CCCC[C@@H]1NC(=S)N[C@@H](c1ccccc1)[C@H](O)c1ccccc1,442.21699,[M+FA]-,60.0,val,CN(C)[C@H]1CCCC[C@@H]1NC(=S)N[C@@H](c1ccccc1)[C@H](O)c1ccccc1 +493252,CN(C)[C@H]1CCCC[C@@H]1NC(=S)N[C@@H](c1ccccc1)[C@H](O)c1ccccc1,442.21699,[M+FA]-,15.0,val,CN(C)[C@H]1CCCC[C@@H]1NC(=S)N[C@@H](c1ccccc1)[C@H](O)c1ccccc1 +493253,CN(C)[C@H]1CCCC[C@@H]1NC(=S)N[C@@H](c1ccccc1)[C@H](O)c1ccccc1,442.21699,[M+FA]-,20.0,val,CN(C)[C@H]1CCCC[C@@H]1NC(=S)N[C@@H](c1ccccc1)[C@H](O)c1ccccc1 +493254,CN(C)[C@H]1CCCC[C@@H]1NC(=S)N[C@@H](c1ccccc1)[C@H](O)c1ccccc1,442.21699,[M+FA]-,20.0,val,CN(C)[C@H]1CCCC[C@@H]1NC(=S)N[C@@H](c1ccccc1)[C@H](O)c1ccccc1 +493255,CN(C)[C@H]1CCCC[C@@H]1NC(=S)N[C@@H](c1ccccc1)[C@H](O)c1ccccc1,442.21699,[M+FA]-,15.0,val,CN(C)[C@H]1CCCC[C@@H]1NC(=S)N[C@@H](c1ccccc1)[C@H](O)c1ccccc1 +493256,CN(C)[C@H]1CCCC[C@@H]1NC(=S)N[C@@H](c1ccccc1)[C@H](O)c1ccccc1,442.21699,[M+FA]-,60.0,val,CN(C)[C@H]1CCCC[C@@H]1NC(=S)N[C@@H](c1ccccc1)[C@H](O)c1ccccc1 +493257,CN(C)[C@@H]1CCCC[C@H]1NC(=S)N[C@@H](c1ccccc1)[C@H](O)c1ccccc1,396.21151,[M-H]-,20.0,val,CN(C)[C@@H]1CCCC[C@H]1NC(=S)N[C@@H](c1ccccc1)[C@H](O)c1ccccc1 +493258,CN(C)[C@@H]1CCCC[C@H]1NC(=S)N[C@@H](c1ccccc1)[C@H](O)c1ccccc1,396.21151,[M-H]-,20.0,val,CN(C)[C@@H]1CCCC[C@H]1NC(=S)N[C@@H](c1ccccc1)[C@H](O)c1ccccc1 +493259,CN(C)[C@@H]1CCCC[C@H]1NC(=S)N[C@@H](c1ccccc1)[C@H](O)c1ccccc1,396.21151,[M-H]-,60.0,val,CN(C)[C@@H]1CCCC[C@H]1NC(=S)N[C@@H](c1ccccc1)[C@H](O)c1ccccc1 +493260,CN(C)[C@@H]1CCCC[C@H]1NC(=S)N[C@@H](c1ccccc1)[C@H](O)c1ccccc1,396.21151,[M-H]-,15.0,val,CN(C)[C@@H]1CCCC[C@H]1NC(=S)N[C@@H](c1ccccc1)[C@H](O)c1ccccc1 +493261,CN(C)[C@@H]1CCCC[C@H]1NC(=S)N[C@@H](c1ccccc1)[C@H](O)c1ccccc1,396.21151,[M-H]-,20.0,val,CN(C)[C@@H]1CCCC[C@H]1NC(=S)N[C@@H](c1ccccc1)[C@H](O)c1ccccc1 +493262,CN(C)[C@@H]1CCCC[C@H]1NC(=S)N[C@@H](c1ccccc1)[C@H](O)c1ccccc1,396.21151,[M-H]-,15.0,val,CN(C)[C@@H]1CCCC[C@H]1NC(=S)N[C@@H](c1ccccc1)[C@H](O)c1ccccc1 +493263,CN(C)[C@@H]1CCCC[C@H]1NC(=S)N[C@@H](c1ccccc1)[C@H](O)c1ccccc1,396.21151,[M-H]-,20.0,val,CN(C)[C@@H]1CCCC[C@H]1NC(=S)N[C@@H](c1ccccc1)[C@H](O)c1ccccc1 +493264,CN(C)[C@@H]1CCCC[C@H]1NC(=S)N[C@@H](c1ccccc1)[C@H](O)c1ccccc1,396.21151,[M-H]-,60.0,val,CN(C)[C@@H]1CCCC[C@H]1NC(=S)N[C@@H](c1ccccc1)[C@H](O)c1ccccc1 +493265,CN(C)[C@@H]1CCCC[C@H]1NC(=S)N[C@@H](c1ccccc1)[C@H](O)c1ccccc1,432.18819,[M+Cl]-,20.0,val,CN(C)[C@@H]1CCCC[C@H]1NC(=S)N[C@@H](c1ccccc1)[C@H](O)c1ccccc1 +493266,CN(C)[C@@H]1CCCC[C@H]1NC(=S)N[C@@H](c1ccccc1)[C@H](O)c1ccccc1,432.18819,[M+Cl]-,20.0,val,CN(C)[C@@H]1CCCC[C@H]1NC(=S)N[C@@H](c1ccccc1)[C@H](O)c1ccccc1 +493267,CN(C)[C@@H]1CCCC[C@H]1NC(=S)N[C@@H](c1ccccc1)[C@H](O)c1ccccc1,432.18819,[M+Cl]-,30.0,val,CN(C)[C@@H]1CCCC[C@H]1NC(=S)N[C@@H](c1ccccc1)[C@H](O)c1ccccc1 +493268,CN(C)[C@@H]1CCCC[C@H]1NC(=S)N[C@@H](c1ccccc1)[C@H](O)c1ccccc1,432.18819,[M+Cl]-,20.0,val,CN(C)[C@@H]1CCCC[C@H]1NC(=S)N[C@@H](c1ccccc1)[C@H](O)c1ccccc1 +493269,CN(C)[C@@H]1CCCC[C@H]1NC(=S)N[C@@H](c1ccccc1)[C@H](O)c1ccccc1,442.21699,[M+FA]-,20.0,val,CN(C)[C@@H]1CCCC[C@H]1NC(=S)N[C@@H](c1ccccc1)[C@H](O)c1ccccc1 +493270,CN(C)[C@@H]1CCCC[C@H]1NC(=S)N[C@@H](c1ccccc1)[C@H](O)c1ccccc1,442.21699,[M+FA]-,20.0,val,CN(C)[C@@H]1CCCC[C@H]1NC(=S)N[C@@H](c1ccccc1)[C@H](O)c1ccccc1 +493271,CN(C)[C@@H]1CCCC[C@H]1NC(=S)N[C@@H](c1ccccc1)[C@H](O)c1ccccc1,442.21699,[M+FA]-,60.0,val,CN(C)[C@@H]1CCCC[C@H]1NC(=S)N[C@@H](c1ccccc1)[C@H](O)c1ccccc1 +493272,CN(C)[C@@H]1CCCC[C@H]1NC(=S)N[C@@H](c1ccccc1)[C@H](O)c1ccccc1,442.21699,[M+FA]-,15.0,val,CN(C)[C@@H]1CCCC[C@H]1NC(=S)N[C@@H](c1ccccc1)[C@H](O)c1ccccc1 +493273,CN(C)[C@@H]1CCCC[C@H]1NC(=S)N[C@@H](c1ccccc1)[C@H](O)c1ccccc1,442.21699,[M+FA]-,20.0,val,CN(C)[C@@H]1CCCC[C@H]1NC(=S)N[C@@H](c1ccccc1)[C@H](O)c1ccccc1 +493274,CN(C)[C@@H]1CCCC[C@H]1NC(=S)N[C@@H](c1ccccc1)[C@H](O)c1ccccc1,442.21699,[M+FA]-,20.0,val,CN(C)[C@@H]1CCCC[C@H]1NC(=S)N[C@@H](c1ccccc1)[C@H](O)c1ccccc1 +493275,CN(C)[C@@H]1CCCC[C@H]1NC(=S)N[C@@H](c1ccccc1)[C@H](O)c1ccccc1,442.21699,[M+FA]-,60.0,val,CN(C)[C@@H]1CCCC[C@H]1NC(=S)N[C@@H](c1ccccc1)[C@H](O)c1ccccc1 +493276,CN(C)[C@@H]1CCCC[C@H]1NC(=S)N[C@@H](c1ccccc1)[C@H](O)c1ccccc1,398.22606,[M+H]+,20.0,val,CN(C)[C@@H]1CCCC[C@H]1NC(=S)N[C@@H](c1ccccc1)[C@H](O)c1ccccc1 +493277,CN(C)[C@@H]1CCCC[C@H]1NC(=S)N[C@@H](c1ccccc1)[C@H](O)c1ccccc1,398.22606,[M+H]+,20.0,val,CN(C)[C@@H]1CCCC[C@H]1NC(=S)N[C@@H](c1ccccc1)[C@H](O)c1ccccc1 +493278,CN(C)[C@@H]1CCCC[C@H]1NC(=S)N[C@@H](c1ccccc1)[C@H](O)c1ccccc1,398.22606,[M+H]+,60.0,val,CN(C)[C@@H]1CCCC[C@H]1NC(=S)N[C@@H](c1ccccc1)[C@H](O)c1ccccc1 +493279,CN(C)[C@@H]1CCCC[C@H]1NC(=S)N[C@@H](c1ccccc1)[C@H](O)c1ccccc1,398.22606,[M+H]+,30.0,val,CN(C)[C@@H]1CCCC[C@H]1NC(=S)N[C@@H](c1ccccc1)[C@H](O)c1ccccc1 +493280,CN(C)[C@@H]1CCCC[C@H]1NC(=S)N[C@@H](c1ccccc1)[C@H](O)c1ccccc1,398.22606,[M+H]+,20.0,val,CN(C)[C@@H]1CCCC[C@H]1NC(=S)N[C@@H](c1ccccc1)[C@H](O)c1ccccc1 +493281,CN(C)[C@@H]1CCCC[C@H]1NC(=S)N[C@@H](c1ccccc1)[C@H](O)c1ccccc1,398.22606,[M+H]+,60.0,val,CN(C)[C@@H]1CCCC[C@H]1NC(=S)N[C@@H](c1ccccc1)[C@H](O)c1ccccc1 +493282,CN(C)[C@@H]1CCCC[C@H]1NC(=S)N[C@@H](c1ccccc1)[C@H](O)c1ccccc1,398.22606,[M+H]+,30.0,val,CN(C)[C@@H]1CCCC[C@H]1NC(=S)N[C@@H](c1ccccc1)[C@H](O)c1ccccc1 +493283,CN(C)[C@@H]1CCCC[C@H]1NC(=S)N[C@@H](c1ccccc1)[C@H](O)c1ccccc1,398.22606,[M+H]+,20.0,val,CN(C)[C@@H]1CCCC[C@H]1NC(=S)N[C@@H](c1ccccc1)[C@H](O)c1ccccc1 +493284,CN(C)[C@H]1CCCC[C@@H]1NC(=S)N[C@@H](c1ccccc1)[C@H](O)c1ccccc1,398.22606,[M+H]+,20.0,val,CN(C)[C@H]1CCCC[C@@H]1NC(=S)N[C@@H](c1ccccc1)[C@H](O)c1ccccc1 +493285,CN(C)[C@H]1CCCC[C@@H]1NC(=S)N[C@@H](c1ccccc1)[C@H](O)c1ccccc1,398.22606,[M+H]+,20.0,val,CN(C)[C@H]1CCCC[C@@H]1NC(=S)N[C@@H](c1ccccc1)[C@H](O)c1ccccc1 +493286,CN(C)[C@H]1CCCC[C@@H]1NC(=S)N[C@@H](c1ccccc1)[C@H](O)c1ccccc1,398.22606,[M+H]+,60.0,val,CN(C)[C@H]1CCCC[C@@H]1NC(=S)N[C@@H](c1ccccc1)[C@H](O)c1ccccc1 +493287,CN(C)[C@H]1CCCC[C@@H]1NC(=S)N[C@@H](c1ccccc1)[C@H](O)c1ccccc1,398.22606,[M+H]+,30.0,val,CN(C)[C@H]1CCCC[C@@H]1NC(=S)N[C@@H](c1ccccc1)[C@H](O)c1ccccc1 +493288,CN(C)[C@H]1CCCC[C@@H]1NC(=S)N[C@@H](c1ccccc1)[C@H](O)c1ccccc1,398.22606,[M+H]+,20.0,val,CN(C)[C@H]1CCCC[C@@H]1NC(=S)N[C@@H](c1ccccc1)[C@H](O)c1ccccc1 +493289,CN(C)[C@H]1CCCC[C@@H]1NC(=S)N[C@@H](c1ccccc1)[C@H](O)c1ccccc1,398.22606,[M+H]+,60.0,val,CN(C)[C@H]1CCCC[C@@H]1NC(=S)N[C@@H](c1ccccc1)[C@H](O)c1ccccc1 +493290,CN(C)[C@H]1CCCC[C@@H]1NC(=S)N[C@@H](c1ccccc1)[C@H](O)c1ccccc1,398.22606,[M+H]+,30.0,val,CN(C)[C@H]1CCCC[C@@H]1NC(=S)N[C@@H](c1ccccc1)[C@H](O)c1ccccc1 +493291,CN(C)[C@H]1CCCC[C@@H]1NC(=S)N[C@@H](c1ccccc1)[C@H](O)c1ccccc1,398.22606,[M+H]+,20.0,val,CN(C)[C@H]1CCCC[C@@H]1NC(=S)N[C@@H](c1ccccc1)[C@H](O)c1ccccc1 +493292,CN1CCN(CC#CCOC2CCN(Cc3csc4ccccc34)CC2)CC1,398.22606,[M+H]+,20.0,val,CN1CCN(CC#CCOC2CCN(Cc3csc4ccccc34)CC2)CC1 +493293,CN1CCN(CC#CCOC2CCN(Cc3csc4ccccc34)CC2)CC1,398.22606,[M+H]+,20.0,val,CN1CCN(CC#CCOC2CCN(Cc3csc4ccccc34)CC2)CC1 +493294,CN1CCN(CC#CCOC2CCN(Cc3csc4ccccc34)CC2)CC1,398.22606,[M+H]+,60.0,val,CN1CCN(CC#CCOC2CCN(Cc3csc4ccccc34)CC2)CC1 +493295,CN1CCN(CC#CCOC2CCN(Cc3csc4ccccc34)CC2)CC1,398.22606,[M+H]+,30.0,val,CN1CCN(CC#CCOC2CCN(Cc3csc4ccccc34)CC2)CC1 +493296,CN1CCN(CC#CCOC2CCN(Cc3csc4ccccc34)CC2)CC1,398.22606,[M+H]+,20.0,val,CN1CCN(CC#CCOC2CCN(Cc3csc4ccccc34)CC2)CC1 +493297,CN1CCN(CC#CCOC2CCN(Cc3csc4ccccc34)CC2)CC1,398.22606,[M+H]+,60.0,val,CN1CCN(CC#CCOC2CCN(Cc3csc4ccccc34)CC2)CC1 +493298,CN1CCN(CC#CCOC2CCN(Cc3csc4ccccc34)CC2)CC1,398.22606,[M+H]+,30.0,val,CN1CCN(CC#CCOC2CCN(Cc3csc4ccccc34)CC2)CC1 +493299,CN1CCN(CC#CCOC2CCN(Cc3csc4ccccc34)CC2)CC1,398.22606,[M+H]+,20.0,val,CN1CCN(CC#CCOC2CCN(Cc3csc4ccccc34)CC2)CC1 +493300,CC(=O)N1CCN(Cc2nnc(C(=O)NCc3ccc(C)cc3)s2)CC12CCCCC2,442.22712,[M+H]+,20.0,val,CC(=O)N1CCN(Cc2nnc(C(=O)NCc3ccc(C)cc3)s2)CC12CCCCC2 +493301,CC(=O)N1CCN(Cc2nnc(C(=O)NCc3ccc(C)cc3)s2)CC12CCCCC2,442.22712,[M+H]+,20.0,val,CC(=O)N1CCN(Cc2nnc(C(=O)NCc3ccc(C)cc3)s2)CC12CCCCC2 +493302,CC(=O)N1CCN(Cc2nnc(C(=O)NCc3ccc(C)cc3)s2)CC12CCCCC2,442.22712,[M+H]+,60.0,val,CC(=O)N1CCN(Cc2nnc(C(=O)NCc3ccc(C)cc3)s2)CC12CCCCC2 +493303,CC(=O)N1CCN(Cc2nnc(C(=O)NCc3ccc(C)cc3)s2)CC12CCCCC2,442.22712,[M+H]+,30.0,val,CC(=O)N1CCN(Cc2nnc(C(=O)NCc3ccc(C)cc3)s2)CC12CCCCC2 +493304,CC(=O)N1CCN(Cc2nnc(C(=O)NCc3ccc(C)cc3)s2)CC12CCCCC2,442.22712,[M+H]+,20.0,val,CC(=O)N1CCN(Cc2nnc(C(=O)NCc3ccc(C)cc3)s2)CC12CCCCC2 +493305,CC(=O)N1CCN(Cc2nnc(C(=O)NCc3ccc(C)cc3)s2)CC12CCCCC2,442.22712,[M+H]+,60.0,val,CC(=O)N1CCN(Cc2nnc(C(=O)NCc3ccc(C)cc3)s2)CC12CCCCC2 +493306,CC(=O)N1CCN(Cc2nnc(C(=O)NCc3ccc(C)cc3)s2)CC12CCCCC2,442.22712,[M+H]+,30.0,val,CC(=O)N1CCN(Cc2nnc(C(=O)NCc3ccc(C)cc3)s2)CC12CCCCC2 +493307,CC(=O)N1CCN(Cc2nnc(C(=O)NCc3ccc(C)cc3)s2)CC12CCCCC2,442.22712,[M+H]+,20.0,val,CC(=O)N1CCN(Cc2nnc(C(=O)NCc3ccc(C)cc3)s2)CC12CCCCC2 +493308,CN1CCN(C(=O)c2cc(-c3cccs3)n(CC(=O)NCCC3=CCCCC3)n2)CC1,442.22712,[M+H]+,20.0,val,CN1CCN(C(=O)c2cc(-c3cccs3)n(CC(=O)NCCC3=CCCCC3)n2)CC1 +493309,CN1CCN(C(=O)c2cc(-c3cccs3)n(CC(=O)NCCC3=CCCCC3)n2)CC1,442.22712,[M+H]+,20.0,val,CN1CCN(C(=O)c2cc(-c3cccs3)n(CC(=O)NCCC3=CCCCC3)n2)CC1 +493310,CN1CCN(C(=O)c2cc(-c3cccs3)n(CC(=O)NCCC3=CCCCC3)n2)CC1,442.22712,[M+H]+,60.0,val,CN1CCN(C(=O)c2cc(-c3cccs3)n(CC(=O)NCCC3=CCCCC3)n2)CC1 +493311,CN1CCN(C(=O)c2cc(-c3cccs3)n(CC(=O)NCCC3=CCCCC3)n2)CC1,442.22712,[M+H]+,30.0,val,CN1CCN(C(=O)c2cc(-c3cccs3)n(CC(=O)NCCC3=CCCCC3)n2)CC1 +493312,CN1CCN(C(=O)c2cc(-c3cccs3)n(CC(=O)NCCC3=CCCCC3)n2)CC1,442.22712,[M+H]+,20.0,val,CN1CCN(C(=O)c2cc(-c3cccs3)n(CC(=O)NCCC3=CCCCC3)n2)CC1 +493313,COc1ccccc1N1CCN(c2cc(SCC(=O)NC3CCCCC3)ncn2)CC1,442.22712,[M+H]+,20.0,val,COc1ccccc1N1CCN(c2cc(SCC(=O)NC3CCCCC3)ncn2)CC1 +493314,COc1ccccc1N1CCN(c2cc(SCC(=O)NC3CCCCC3)ncn2)CC1,442.22712,[M+H]+,20.0,val,COc1ccccc1N1CCN(c2cc(SCC(=O)NC3CCCCC3)ncn2)CC1 +493315,COc1ccccc1N1CCN(c2cc(SCC(=O)NC3CCCCC3)ncn2)CC1,442.22712,[M+H]+,60.0,val,COc1ccccc1N1CCN(c2cc(SCC(=O)NC3CCCCC3)ncn2)CC1 +493316,COc1ccccc1N1CCN(c2cc(SCC(=O)NC3CCCCC3)ncn2)CC1,442.22712,[M+H]+,30.0,val,COc1ccccc1N1CCN(c2cc(SCC(=O)NC3CCCCC3)ncn2)CC1 +493317,COc1ccccc1N1CCN(c2cc(SCC(=O)NC3CCCCC3)ncn2)CC1,442.22712,[M+H]+,20.0,val,COc1ccccc1N1CCN(c2cc(SCC(=O)NC3CCCCC3)ncn2)CC1 +493318,COc1ccccc1N1CCN(c2cc(SCC(=O)NC3CCCCC3)ncn2)CC1,442.22712,[M+H]+,60.0,val,COc1ccccc1N1CCN(c2cc(SCC(=O)NC3CCCCC3)ncn2)CC1 +493319,COc1ccccc1N1CCN(c2cc(SCC(=O)NC3CCCCC3)ncn2)CC1,442.22712,[M+H]+,20.0,val,COc1ccccc1N1CCN(c2cc(SCC(=O)NC3CCCCC3)ncn2)CC1 +493320,COc1ccccc1N1CCN(c2cc(SCC(=O)NC3CCCCC3)ncn2)CC1,442.22712,[M+H]+,30.0,val,COc1ccccc1N1CCN(c2cc(SCC(=O)NC3CCCCC3)ncn2)CC1 +493321,OC1(CN2CCC(COc3noc4cccc(O[C@@H]5CCOC5)c34)CC2)CCOCC1,433.23331,[M+H]+,20.0,val,OC1(CN2CCC(COc3noc4cccc(O[C@@H]5CCOC5)c34)CC2)CCOCC1 +493322,OC1(CN2CCC(COc3noc4cccc(O[C@@H]5CCOC5)c34)CC2)CCOCC1,433.23331,[M+H]+,20.0,val,OC1(CN2CCC(COc3noc4cccc(O[C@@H]5CCOC5)c34)CC2)CCOCC1 +493323,OC1(CN2CCC(COc3noc4cccc(O[C@@H]5CCOC5)c34)CC2)CCOCC1,433.23331,[M+H]+,60.0,val,OC1(CN2CCC(COc3noc4cccc(O[C@@H]5CCOC5)c34)CC2)CCOCC1 +493324,OC1(CN2CCC(COc3noc4cccc(O[C@@H]5CCOC5)c34)CC2)CCOCC1,433.23331,[M+H]+,20.0,val,OC1(CN2CCC(COc3noc4cccc(O[C@@H]5CCOC5)c34)CC2)CCOCC1 +493325,OC1(CN2CCC(COc3noc4cccc(O[C@@H]5CCOC5)c34)CC2)CCOCC1,433.23331,[M+H]+,45.0,val,OC1(CN2CCC(COc3noc4cccc(O[C@@H]5CCOC5)c34)CC2)CCOCC1 +493326,OC1(CN2CCC(COc3noc4cccc(O[C@@H]5CCOC5)c34)CC2)CCOCC1,433.23331,[M+H]+,60.0,val,OC1(CN2CCC(COc3noc4cccc(O[C@@H]5CCOC5)c34)CC2)CCOCC1 +493327,OC1(CN2CCC(COc3noc4cccc(O[C@@H]5CCOC5)c34)CC2)CCOCC1,433.23331,[M+H]+,20.0,val,OC1(CN2CCC(COc3noc4cccc(O[C@@H]5CCOC5)c34)CC2)CCOCC1 +493328,OC1(CN2CCC(COc3noc4cccc(O[C@@H]5CCOC5)c34)CC2)CCOCC1,433.23331,[M+H]+,45.0,val,OC1(CN2CCC(COc3noc4cccc(O[C@@H]5CCOC5)c34)CC2)CCOCC1 +493329,CN1CC2(CC3CCC(C2)N3CC(=O)N2CCN(c3ccccc3)CC2)OCC1=O,413.25472,[M+H]+,20.0,val,CN1CC2(CC3CCC(C2)N3CC(=O)N2CCN(c3ccccc3)CC2)OCC1=O +493330,CN1CC2(CC3CCC(C2)N3CC(=O)N2CCN(c3ccccc3)CC2)OCC1=O,413.25472,[M+H]+,20.0,val,CN1CC2(CC3CCC(C2)N3CC(=O)N2CCN(c3ccccc3)CC2)OCC1=O +493331,CN1CC2(CC3CCC(C2)N3CC(=O)N2CCN(c3ccccc3)CC2)OCC1=O,413.25472,[M+H]+,45.0,val,CN1CC2(CC3CCC(C2)N3CC(=O)N2CCN(c3ccccc3)CC2)OCC1=O +493332,CN1CC2(CC3CCC(C2)N3CC(=O)N2CCN(c3ccccc3)CC2)OCC1=O,413.25472,[M+H]+,60.0,val,CN1CC2(CC3CCC(C2)N3CC(=O)N2CCN(c3ccccc3)CC2)OCC1=O +493333,CN1CC2(CC3CCC(C2)N3CC(=O)N2CCN(c3ccccc3)CC2)OCC1=O,413.25472,[M+H]+,20.0,val,CN1CC2(CC3CCC(C2)N3CC(=O)N2CCN(c3ccccc3)CC2)OCC1=O +493334,CN1CC2(CC3CCC(C2)N3CC(=O)N2CCN(c3ccccc3)CC2)OCC1=O,413.25472,[M+H]+,60.0,val,CN1CC2(CC3CCC(C2)N3CC(=O)N2CCN(c3ccccc3)CC2)OCC1=O +493335,CN1CC2(CC3CCC(C2)N3CC(=O)N2CCN(c3ccccc3)CC2)OCC1=O,413.25472,[M+H]+,20.0,val,CN1CC2(CC3CCC(C2)N3CC(=O)N2CCN(c3ccccc3)CC2)OCC1=O +493336,CN1CC2(CC3CCC(C2)N3CC(=O)N2CCN(c3ccccc3)CC2)OCC1=O,413.25472,[M+H]+,45.0,val,CN1CC2(CC3CCC(C2)N3CC(=O)N2CCN(c3ccccc3)CC2)OCC1=O +493337,CCCN(CCN1CCN(c2ccccc2OC)CC1)C1CCc2c(C1)scn2,415.25261,[M+H]+,20.0,val,CCCN(CCN1CCN(c2ccccc2OC)CC1)C1CCc2ncsc2C1 +493338,CCCN(CCN1CCN(c2ccccc2OC)CC1)C1CCc2c(C1)scn2,415.25261,[M+H]+,20.0,val,CCCN(CCN1CCN(c2ccccc2OC)CC1)C1CCc2ncsc2C1 +493339,CCCN(CCN1CCN(c2ccccc2OC)CC1)C1CCc2c(C1)scn2,415.25261,[M+H]+,60.0,val,CCCN(CCN1CCN(c2ccccc2OC)CC1)C1CCc2ncsc2C1 +493340,CCCN(CCN1CCN(c2ccccc2OC)CC1)C1CCc2c(C1)scn2,415.25261,[M+H]+,30.0,val,CCCN(CCN1CCN(c2ccccc2OC)CC1)C1CCc2ncsc2C1 +493341,CCCN(CCN1CCN(c2ccccc2OC)CC1)C1CCc2c(C1)scn2,415.25261,[M+H]+,20.0,val,CCCN(CCN1CCN(c2ccccc2OC)CC1)C1CCc2ncsc2C1 +493342,CCCN(CCN1CCN(c2ccccc2OC)CC1)C1CCc2c(C1)scn2,415.25261,[M+H]+,60.0,val,CCCN(CCN1CCN(c2ccccc2OC)CC1)C1CCc2ncsc2C1 +493343,CCCN(CCN1CCN(c2ccccc2OC)CC1)C1CCc2c(C1)scn2,415.25261,[M+H]+,30.0,val,CCCN(CCN1CCN(c2ccccc2OC)CC1)C1CCc2ncsc2C1 +493344,CCCN(CCN1CCN(c2ccccc2OC)CC1)C1CCc2c(C1)scn2,415.25261,[M+H]+,20.0,val,CCCN(CCN1CCN(c2ccccc2OC)CC1)C1CCc2ncsc2C1 +493345,CC(=O)N1CCN(c2c3c(=O)n(CC(=O)N(C(C)C)C(C)C)c(=O)n(C)c3ncc2C)CC1,459.27143,[M+H]+,20.0,val,CC(=O)N1CCN(c2c(C)cnc3c2c(=O)n(CC(=O)N(C(C)C)C(C)C)c(=O)n3C)CC1 +493346,CC(=O)N1CCN(c2c3c(=O)n(CC(=O)N(C(C)C)C(C)C)c(=O)n(C)c3ncc2C)CC1,459.27143,[M+H]+,20.0,val,CC(=O)N1CCN(c2c(C)cnc3c2c(=O)n(CC(=O)N(C(C)C)C(C)C)c(=O)n3C)CC1 +493347,CC(=O)N1CCN(c2c3c(=O)n(CC(=O)N(C(C)C)C(C)C)c(=O)n(C)c3ncc2C)CC1,459.27143,[M+H]+,60.0,val,CC(=O)N1CCN(c2c(C)cnc3c2c(=O)n(CC(=O)N(C(C)C)C(C)C)c(=O)n3C)CC1 +493348,CC(=O)N1CCN(c2c3c(=O)n(CC(=O)N(C(C)C)C(C)C)c(=O)n(C)c3ncc2C)CC1,459.27143,[M+H]+,30.0,val,CC(=O)N1CCN(c2c(C)cnc3c2c(=O)n(CC(=O)N(C(C)C)C(C)C)c(=O)n3C)CC1 +493349,CC(=O)N1CCN(c2c3c(=O)n(CC(=O)N(C(C)C)C(C)C)c(=O)n(C)c3ncc2C)CC1,459.27143,[M+H]+,20.0,val,CC(=O)N1CCN(c2c(C)cnc3c2c(=O)n(CC(=O)N(C(C)C)C(C)C)c(=O)n3C)CC1 +493350,CC(=O)N1CCN(c2c3c(=O)n(CC(=O)N(C(C)C)C(C)C)c(=O)n(C)c3ncc2C)CC1,459.27143,[M+H]+,60.0,val,CC(=O)N1CCN(c2c(C)cnc3c2c(=O)n(CC(=O)N(C(C)C)C(C)C)c(=O)n3C)CC1 +493351,CC(=O)N1CCN(c2c3c(=O)n(CC(=O)N(C(C)C)C(C)C)c(=O)n(C)c3ncc2C)CC1,459.27143,[M+H]+,30.0,val,CC(=O)N1CCN(c2c(C)cnc3c2c(=O)n(CC(=O)N(C(C)C)C(C)C)c(=O)n3C)CC1 +493352,CC(=O)N1CCN(c2c3c(=O)n(CC(=O)N(C(C)C)C(C)C)c(=O)n(C)c3ncc2C)CC1,459.27143,[M+H]+,20.0,val,CC(=O)N1CCN(c2c(C)cnc3c2c(=O)n(CC(=O)N(C(C)C)C(C)C)c(=O)n3C)CC1 +493353,COc1cc(/C=C/CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,579.19306,[M+FA]-,20.0,val,COc1cc(/C=C/CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +493354,COc1cc(/C=C/CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,579.19306,[M+FA]-,20.0,val,COc1cc(/C=C/CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +493355,COc1cc(/C=C/CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,579.19306,[M+FA]-,60.0,val,COc1cc(/C=C/CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +493356,COc1cc(/C=C/CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,579.19306,[M+FA]-,15.0,val,COc1cc(/C=C/CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +493357,COc1cc(/C=C/CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,579.19306,[M+FA]-,20.0,val,COc1cc(/C=C/CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +493358,COc1cc(/C=C/CO)cc(OC)c1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,579.19306,[M+FA]-,20.0,val,COc1cc(/C=C/CO)cc(OC)c1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +493359,COc1cc(/C=C/CO)cc(OC)c1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,579.19306,[M+FA]-,20.0,val,COc1cc(/C=C/CO)cc(OC)c1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +493360,COc1cc(/C=C/CO)cc(OC)c1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,579.19306,[M+FA]-,60.0,val,COc1cc(/C=C/CO)cc(OC)c1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +493361,COc1cc(/C=C/CO)cc(OC)c1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,579.19306,[M+FA]-,15.0,val,COc1cc(/C=C/CO)cc(OC)c1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +493362,COc1cc(/C=C/CO)cc(OC)c1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,579.19306,[M+FA]-,20.0,val,COc1cc(/C=C/CO)cc(OC)c1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +493363,COc1cc(/C=C/CO)cc(OC)c1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,579.19306,[M+FA]-,60.0,val,COc1cc(/C=C/CO)cc(OC)c1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +493364,COc1cc(/C=C/CO)cc(OC)c1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,579.19306,[M+FA]-,15.0,val,COc1cc(/C=C/CO)cc(OC)c1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +493365,COc1cc(/C=C/CO)cc(OC)c1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,579.19306,[M+FA]-,20.0,val,COc1cc(/C=C/CO)cc(OC)c1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +493366,COc1cc(/C=C/CO)cc(OC)c1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,552.22868,[M+NH4]+,20.0,val,COc1cc(/C=C/CO)cc(OC)c1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +493367,COc1cc(/C=C/CO)cc(OC)c1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,552.22868,[M+NH4]+,20.0,val,COc1cc(/C=C/CO)cc(OC)c1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +493368,COc1cc(/C=C/CO)cc(OC)c1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,552.22868,[M+NH4]+,60.0,val,COc1cc(/C=C/CO)cc(OC)c1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +493369,COc1cc(/C=C/CO)cc(OC)c1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,552.22868,[M+NH4]+,15.0,val,COc1cc(/C=C/CO)cc(OC)c1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +493370,COc1cc(/C=C/CO)cc(OC)c1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,552.22868,[M+NH4]+,20.0,val,COc1cc(/C=C/CO)cc(OC)c1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +493371,COc1cc(/C=C/CO)cc(OC)c1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,552.22868,[M+NH4]+,60.0,val,COc1cc(/C=C/CO)cc(OC)c1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +493372,COc1cc(/C=C/CO)cc(OC)c1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,552.22868,[M+NH4]+,15.0,val,COc1cc(/C=C/CO)cc(OC)c1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +493373,COc1cc(/C=C/CO)cc(OC)c1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,552.22868,[M+NH4]+,20.0,val,COc1cc(/C=C/CO)cc(OC)c1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +493374,COc1cc(/C=C/CO)cc(OC)c1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,557.18407,[M+Na]+,45.0,val,COc1cc(/C=C/CO)cc(OC)c1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +493375,COc1cc(/C=C/CO)cc(OC)c1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,557.18407,[M+Na]+,45.0,val,COc1cc(/C=C/CO)cc(OC)c1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +493376,COc1cc(/C=C/CO)cc(OC)c1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,557.18407,[M+Na]+,20.0,val,COc1cc(/C=C/CO)cc(OC)c1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +493377,COc1cc(/C=C/CO)cc(OC)c1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,557.18407,[M+Na]+,45.0,val,COc1cc(/C=C/CO)cc(OC)c1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +493378,COc1cc(/C=C/CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,552.22868,[M+NH4]+,20.0,val,COc1cc(/C=C/CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +493379,COc1cc(/C=C/CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,552.22868,[M+NH4]+,20.0,val,COc1cc(/C=C/CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +493380,COc1cc(/C=C/CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,552.22868,[M+NH4]+,60.0,val,COc1cc(/C=C/CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +493381,COc1cc(/C=C/CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,552.22868,[M+NH4]+,15.0,val,COc1cc(/C=C/CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +493382,COc1cc(/C=C/CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,552.22868,[M+NH4]+,20.0,val,COc1cc(/C=C/CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +493383,COc1cc(/C=C/CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,552.22868,[M+NH4]+,60.0,val,COc1cc(/C=C/CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +493384,COc1cc(/C=C/CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,552.22868,[M+NH4]+,15.0,val,COc1cc(/C=C/CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +493385,COc1cc(/C=C/CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,552.22868,[M+NH4]+,20.0,val,COc1cc(/C=C/CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +493386,CC1CN(C2CCCCC2)c2nc3c(c(=O)n(CCN4CCCCC4)c(=O)n3C)n2C1,429.29725,[M+H]+,20.0,val,CC1CN(C2CCCCC2)c2nc3c(c(=O)n(CCN4CCCCC4)c(=O)n3C)n2C1 +493387,CC1CN(C2CCCCC2)c2nc3c(c(=O)n(CCN4CCCCC4)c(=O)n3C)n2C1,429.29725,[M+H]+,20.0,val,CC1CN(C2CCCCC2)c2nc3c(c(=O)n(CCN4CCCCC4)c(=O)n3C)n2C1 +493388,CC1CN(C2CCCCC2)c2nc3c(c(=O)n(CCN4CCCCC4)c(=O)n3C)n2C1,429.29725,[M+H]+,45.0,val,CC1CN(C2CCCCC2)c2nc3c(c(=O)n(CCN4CCCCC4)c(=O)n3C)n2C1 +493389,CC1CN(C2CCCCC2)c2nc3c(c(=O)n(CCN4CCCCC4)c(=O)n3C)n2C1,429.29725,[M+H]+,60.0,val,CC1CN(C2CCCCC2)c2nc3c(c(=O)n(CCN4CCCCC4)c(=O)n3C)n2C1 +493390,CC1CN(C2CCCCC2)c2nc3c(c(=O)n(CCN4CCCCC4)c(=O)n3C)n2C1,429.29725,[M+H]+,20.0,val,CC1CN(C2CCCCC2)c2nc3c(c(=O)n(CCN4CCCCC4)c(=O)n3C)n2C1 +493391,C=CC(C)(CC/C=C(\C)C(=O)OC)OC1OC(COC(=O)CC(C)(O)CC(=O)O)C(O)C(O)C1O,503.2134,[M-H]-,20.0,val,C=CC(C)(CC/C=C(\C)C(=O)OC)OC1OC(COC(=O)CC(C)(O)CC(=O)O)C(O)C(O)C1O +493392,C=CC(C)(CC/C=C(\C)C(=O)OC)OC1OC(COC(=O)CC(C)(O)CC(=O)O)C(O)C(O)C1O,503.2134,[M-H]-,20.0,val,C=CC(C)(CC/C=C(\C)C(=O)OC)OC1OC(COC(=O)CC(C)(O)CC(=O)O)C(O)C(O)C1O +493393,C=CC(C)(CC/C=C(\C)C(=O)OC)OC1OC(COC(=O)CC(C)(O)CC(=O)O)C(O)C(O)C1O,503.2134,[M-H]-,60.0,val,C=CC(C)(CC/C=C(\C)C(=O)OC)OC1OC(COC(=O)CC(C)(O)CC(=O)O)C(O)C(O)C1O +493394,C=CC(C)(CC/C=C(\C)C(=O)OC)OC1OC(COC(=O)CC(C)(O)CC(=O)O)C(O)C(O)C1O,503.2134,[M-H]-,30.0,val,C=CC(C)(CC/C=C(\C)C(=O)OC)OC1OC(COC(=O)CC(C)(O)CC(=O)O)C(O)C(O)C1O +493395,C=CC(C)(CC/C=C(\C)C(=O)OC)OC1OC(COC(=O)CC(C)(O)CC(=O)O)C(O)C(O)C1O,503.2134,[M-H]-,20.0,val,C=CC(C)(CC/C=C(\C)C(=O)OC)OC1OC(COC(=O)CC(C)(O)CC(=O)O)C(O)C(O)C1O +493396,C=CC(C)(CC/C=C(\C)C(=O)OC)OC1OC(COC(=O)CC(C)(O)CC(=O)O)C(O)C(O)C1O,503.2134,[M-H]-,60.0,val,C=CC(C)(CC/C=C(\C)C(=O)OC)OC1OC(COC(=O)CC(C)(O)CC(=O)O)C(O)C(O)C1O +493397,C=CC(C)(CC/C=C(\C)C(=O)OC)OC1OC(COC(=O)CC(C)(O)CC(=O)O)C(O)C(O)C1O,503.2134,[M-H]-,30.0,val,C=CC(C)(CC/C=C(\C)C(=O)OC)OC1OC(COC(=O)CC(C)(O)CC(=O)O)C(O)C(O)C1O +493398,C=CC(C)(CC/C=C(\C)C(=O)OC)OC1OC(COC(=O)CC(C)(O)CC(=O)O)C(O)C(O)C1O,503.2134,[M-H]-,20.0,val,C=CC(C)(CC/C=C(\C)C(=O)OC)OC1OC(COC(=O)CC(C)(O)CC(=O)O)C(O)C(O)C1O +493399,C=CC(C)(CC/C=C(\C)C(=O)OC)OC1OC(COC(=O)CC(C)(O)CC(=O)O)C(O)C(O)C1O,487.21739,[M+H-H2O]+,20.0,val,C=CC(C)(CC/C=C(\C)C(=O)OC)OC1OC(COC(=O)CC(C)(O)CC(=O)O)C(O)C(O)C1O +493400,C=CC(C)(CC/C=C(\C)C(=O)OC)OC1OC(COC(=O)CC(C)(O)CC(=O)O)C(O)C(O)C1O,487.21739,[M+H-H2O]+,60.0,val,C=CC(C)(CC/C=C(\C)C(=O)OC)OC1OC(COC(=O)CC(C)(O)CC(=O)O)C(O)C(O)C1O +493401,C=CC(C)(CC/C=C(\C)C(=O)OC)OC1OC(COC(=O)CC(C)(O)CC(=O)O)C(O)C(O)C1O,487.21739,[M+H-H2O]+,20.0,val,C=CC(C)(CC/C=C(\C)C(=O)OC)OC1OC(COC(=O)CC(C)(O)CC(=O)O)C(O)C(O)C1O +493402,C=CC(C)(CC/C=C(\C)C(=O)OC)OC1OC(COC(=O)CC(C)(O)CC(=O)O)C(O)C(O)C1O,487.21739,[M+H-H2O]+,20.0,val,C=CC(C)(CC/C=C(\C)C(=O)OC)OC1OC(COC(=O)CC(C)(O)CC(=O)O)C(O)C(O)C1O +493403,C=CC(C)(CC/C=C(\C)C(=O)OC)OC1OC(COC(=O)CC(C)(O)CC(=O)O)C(O)C(O)C1O,505.22795,[M+H]+,30.0,val,C=CC(C)(CC/C=C(\C)C(=O)OC)OC1OC(COC(=O)CC(C)(O)CC(=O)O)C(O)C(O)C1O +493404,C=CC(C)(CC/C=C(\C)C(=O)OC)OC1OC(COC(=O)CC(C)(O)CC(=O)O)C(O)C(O)C1O,505.22795,[M+H]+,30.0,val,C=CC(C)(CC/C=C(\C)C(=O)OC)OC1OC(COC(=O)CC(C)(O)CC(=O)O)C(O)C(O)C1O +493405,C=CC(C)(CC/C=C(\C)C(=O)OC)OC1OC(COC(=O)CC(C)(O)CC(=O)O)C(O)C(O)C1O,505.22795,[M+H]+,20.0,val,C=CC(C)(CC/C=C(\C)C(=O)OC)OC1OC(COC(=O)CC(C)(O)CC(=O)O)C(O)C(O)C1O +493406,C=CC(C)(CC/C=C(\C)C(=O)OC)OC1OC(COC(=O)CC(C)(O)CC(=O)O)C(O)C(O)C1O,505.22795,[M+H]+,60.0,val,C=CC(C)(CC/C=C(\C)C(=O)OC)OC1OC(COC(=O)CC(C)(O)CC(=O)O)C(O)C(O)C1O +493407,C=CC(C)(CC/C=C(\C)C(=O)OC)OC1OC(COC(=O)CC(C)(O)CC(=O)O)C(O)C(O)C1O,505.22795,[M+H]+,30.0,val,C=CC(C)(CC/C=C(\C)C(=O)OC)OC1OC(COC(=O)CC(C)(O)CC(=O)O)C(O)C(O)C1O +493408,C=CC(C)(CC/C=C(\C)C(=O)OC)OC1OC(COC(=O)CC(C)(O)CC(=O)O)C(O)C(O)C1O,522.2545,[M+NH4]+,20.0,val,C=CC(C)(CC/C=C(\C)C(=O)OC)OC1OC(COC(=O)CC(C)(O)CC(=O)O)C(O)C(O)C1O +493409,C=CC(C)(CC/C=C(\C)C(=O)OC)OC1OC(COC(=O)CC(C)(O)CC(=O)O)C(O)C(O)C1O,522.2545,[M+NH4]+,20.0,val,C=CC(C)(CC/C=C(\C)C(=O)OC)OC1OC(COC(=O)CC(C)(O)CC(=O)O)C(O)C(O)C1O +493410,C=CC(C)(CC/C=C(\C)C(=O)OC)OC1OC(COC(=O)CC(C)(O)CC(=O)O)C(O)C(O)C1O,522.2545,[M+NH4]+,60.0,val,C=CC(C)(CC/C=C(\C)C(=O)OC)OC1OC(COC(=O)CC(C)(O)CC(=O)O)C(O)C(O)C1O +493411,C=CC(C)(CC/C=C(\C)C(=O)OC)OC1OC(COC(=O)CC(C)(O)CC(=O)O)C(O)C(O)C1O,522.2545,[M+NH4]+,15.0,val,C=CC(C)(CC/C=C(\C)C(=O)OC)OC1OC(COC(=O)CC(C)(O)CC(=O)O)C(O)C(O)C1O +493412,C=CC(C)(CC/C=C(\C)C(=O)OC)OC1OC(COC(=O)CC(C)(O)CC(=O)O)C(O)C(O)C1O,522.2545,[M+NH4]+,20.0,val,C=CC(C)(CC/C=C(\C)C(=O)OC)OC1OC(COC(=O)CC(C)(O)CC(=O)O)C(O)C(O)C1O +493413,CC(C)C(C(=O)N(C)C(C)C(N)=O)N(C)C(=O)C1CCCN1C(=O)/C=C/C=C/C(O)C(C)O,511.27734,[M+FA]-,20.0,val,CC(C)C(C(=O)N(C)C(C)C(N)=O)N(C)C(=O)C1CCCN1C(=O)/C=C/C=C/C(O)C(C)O +493414,CC(C)C(C(=O)N(C)C(C)C(N)=O)N(C)C(=O)C1CCCN1C(=O)/C=C/C=C/C(O)C(C)O,511.27734,[M+FA]-,20.0,val,CC(C)C(C(=O)N(C)C(C)C(N)=O)N(C)C(=O)C1CCCN1C(=O)/C=C/C=C/C(O)C(C)O +493415,CC(C)C(C(=O)N(C)C(C)C(N)=O)N(C)C(=O)C1CCCN1C(=O)/C=C/C=C/C(O)C(C)O,511.27734,[M+FA]-,60.0,val,CC(C)C(C(=O)N(C)C(C)C(N)=O)N(C)C(=O)C1CCCN1C(=O)/C=C/C=C/C(O)C(C)O +493416,CC(C)C(C(=O)N(C)C(C)C(N)=O)N(C)C(=O)C1CCCN1C(=O)/C=C/C=C/C(O)C(C)O,511.27734,[M+FA]-,15.0,val,CC(C)C(C(=O)N(C)C(C)C(N)=O)N(C)C(=O)C1CCCN1C(=O)/C=C/C=C/C(O)C(C)O +493417,CC(C)C(C(=O)N(C)C(C)C(N)=O)N(C)C(=O)C1CCCN1C(=O)/C=C/C=C/C(O)C(C)O,511.27734,[M+FA]-,20.0,val,CC(C)C(C(=O)N(C)C(C)C(N)=O)N(C)C(=O)C1CCCN1C(=O)/C=C/C=C/C(O)C(C)O +493418,CC(C)C(C(=O)N(C)C(C)C(N)=O)N(C)C(=O)C1CCCN1C(=O)/C=C/C=C/C(O)C(C)O,467.28641,[M+H]+,20.0,val,CC(C)C(C(=O)N(C)C(C)C(N)=O)N(C)C(=O)C1CCCN1C(=O)/C=C/C=C/C(O)C(C)O +493419,CC(C)C(C(=O)N(C)C(C)C(N)=O)N(C)C(=O)C1CCCN1C(=O)/C=C/C=C/C(O)C(C)O,467.28641,[M+H]+,20.0,val,CC(C)C(C(=O)N(C)C(C)C(N)=O)N(C)C(=O)C1CCCN1C(=O)/C=C/C=C/C(O)C(C)O +493420,CC(C)C(C(=O)N(C)C(C)C(N)=O)N(C)C(=O)C1CCCN1C(=O)/C=C/C=C/C(O)C(C)O,467.28641,[M+H]+,60.0,val,CC(C)C(C(=O)N(C)C(C)C(N)=O)N(C)C(=O)C1CCCN1C(=O)/C=C/C=C/C(O)C(C)O +493421,CC(C)C(C(=O)N(C)C(C)C(N)=O)N(C)C(=O)C1CCCN1C(=O)/C=C/C=C/C(O)C(C)O,467.28641,[M+H]+,30.0,val,CC(C)C(C(=O)N(C)C(C)C(N)=O)N(C)C(=O)C1CCCN1C(=O)/C=C/C=C/C(O)C(C)O +493422,CC(C)C(C(=O)N(C)C(C)C(N)=O)N(C)C(=O)C1CCCN1C(=O)/C=C/C=C/C(O)C(C)O,467.28641,[M+H]+,20.0,val,CC(C)C(C(=O)N(C)C(C)C(N)=O)N(C)C(=O)C1CCCN1C(=O)/C=C/C=C/C(O)C(C)O +493423,CC(C)C(C(=O)N(C)C(C)C(N)=O)N(C)C(=O)C1CCCN1C(=O)/C=C/C=C/C(O)C(C)O,467.28641,[M+H]+,60.0,val,CC(C)C(C(=O)N(C)C(C)C(N)=O)N(C)C(=O)C1CCCN1C(=O)/C=C/C=C/C(O)C(C)O +493424,CC(C)C(C(=O)N(C)C(C)C(N)=O)N(C)C(=O)C1CCCN1C(=O)/C=C/C=C/C(O)C(C)O,467.28641,[M+H]+,30.0,val,CC(C)C(C(=O)N(C)C(C)C(N)=O)N(C)C(=O)C1CCCN1C(=O)/C=C/C=C/C(O)C(C)O +493425,CC(C)C(C(=O)N(C)C(C)C(N)=O)N(C)C(=O)C1CCCN1C(=O)/C=C/C=C/C(O)C(C)O,467.28641,[M+H]+,20.0,val,CC(C)C(C(=O)N(C)C(C)C(N)=O)N(C)C(=O)C1CCCN1C(=O)/C=C/C=C/C(O)C(C)O +493426,N#Cc1ccc(C/C(=N/NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2cc(C(F)(F)F)ccc2)cc1,505.11047,[M-H]-,20.0,val,N#Cc1ccc(C/C(=N/NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2cccc(C(F)(F)F)c2)cc1 +493427,N#Cc1ccc(C/C(=N/NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2cc(C(F)(F)F)ccc2)cc1,505.11047,[M-H]-,20.0,val,N#Cc1ccc(C/C(=N/NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2cccc(C(F)(F)F)c2)cc1 +493428,N#Cc1ccc(C/C(=N/NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2cc(C(F)(F)F)ccc2)cc1,505.11047,[M-H]-,60.0,val,N#Cc1ccc(C/C(=N/NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2cccc(C(F)(F)F)c2)cc1 +493429,N#Cc1ccc(C/C(=N/NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2cc(C(F)(F)F)ccc2)cc1,505.11047,[M-H]-,15.0,val,N#Cc1ccc(C/C(=N/NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2cccc(C(F)(F)F)c2)cc1 +493430,N#Cc1ccc(C/C(=N/NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2cc(C(F)(F)F)ccc2)cc1,505.11047,[M-H]-,20.0,val,N#Cc1ccc(C/C(=N/NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2cccc(C(F)(F)F)c2)cc1 +493431,N#Cc1ccc(C/C(=N/NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2cc(C(F)(F)F)ccc2)cc1,505.11047,[M-H]-,60.0,val,N#Cc1ccc(C/C(=N/NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2cccc(C(F)(F)F)c2)cc1 +493432,N#Cc1ccc(C/C(=N/NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2cc(C(F)(F)F)ccc2)cc1,505.11047,[M-H]-,15.0,val,N#Cc1ccc(C/C(=N/NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2cccc(C(F)(F)F)c2)cc1 +493433,N#Cc1ccc(C/C(=N/NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2cc(C(F)(F)F)ccc2)cc1,505.11047,[M-H]-,20.0,val,N#Cc1ccc(C/C(=N/NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2cccc(C(F)(F)F)c2)cc1 +493434,N#Cc1ccc(C/C(=N/NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2cc(C(F)(F)F)ccc2)cc1,541.08715,[M+Cl]-,20.0,val,N#Cc1ccc(C/C(=N/NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2cccc(C(F)(F)F)c2)cc1 +493435,N#Cc1ccc(C/C(=N/NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2cc(C(F)(F)F)ccc2)cc1,541.08715,[M+Cl]-,20.0,val,N#Cc1ccc(C/C(=N/NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2cccc(C(F)(F)F)c2)cc1 +493436,N#Cc1ccc(C/C(=N/NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2cc(C(F)(F)F)ccc2)cc1,541.08715,[M+Cl]-,60.0,val,N#Cc1ccc(C/C(=N/NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2cccc(C(F)(F)F)c2)cc1 +493437,N#Cc1ccc(C/C(=N/NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2cc(C(F)(F)F)ccc2)cc1,541.08715,[M+Cl]-,15.0,val,N#Cc1ccc(C/C(=N/NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2cccc(C(F)(F)F)c2)cc1 +493438,N#Cc1ccc(C/C(=N/NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2cc(C(F)(F)F)ccc2)cc1,541.08715,[M+Cl]-,20.0,val,N#Cc1ccc(C/C(=N/NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2cccc(C(F)(F)F)c2)cc1 +493439,N#Cc1ccc(C/C(=N/NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2cc(C(F)(F)F)ccc2)cc1,541.08715,[M+Cl]-,60.0,val,N#Cc1ccc(C/C(=N/NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2cccc(C(F)(F)F)c2)cc1 +493440,N#Cc1ccc(C/C(=N/NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2cc(C(F)(F)F)ccc2)cc1,541.08715,[M+Cl]-,15.0,val,N#Cc1ccc(C/C(=N/NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2cccc(C(F)(F)F)c2)cc1 +493441,N#Cc1ccc(C/C(=N/NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2cc(C(F)(F)F)ccc2)cc1,541.08715,[M+Cl]-,20.0,val,N#Cc1ccc(C/C(=N/NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2cccc(C(F)(F)F)c2)cc1 +493442,O=C(c1ccc(N2C(=O)CCC2=O)cc1)N(Cc1ccccn1)c1nc2ccccc2s1,443.11724,[M+H]+,20.0,val,O=C(c1ccc(N2C(=O)CCC2=O)cc1)N(Cc1ccccn1)c1nc2ccccc2s1 +493443,O=C(c1ccc(N2C(=O)CCC2=O)cc1)N(Cc1ccccn1)c1nc2ccccc2s1,443.11724,[M+H]+,20.0,val,O=C(c1ccc(N2C(=O)CCC2=O)cc1)N(Cc1ccccn1)c1nc2ccccc2s1 +493444,O=C(c1ccc(N2C(=O)CCC2=O)cc1)N(Cc1ccccn1)c1nc2ccccc2s1,443.11724,[M+H]+,60.0,val,O=C(c1ccc(N2C(=O)CCC2=O)cc1)N(Cc1ccccn1)c1nc2ccccc2s1 +493445,O=C(c1ccc(N2C(=O)CCC2=O)cc1)N(Cc1ccccn1)c1nc2ccccc2s1,443.11724,[M+H]+,30.0,val,O=C(c1ccc(N2C(=O)CCC2=O)cc1)N(Cc1ccccn1)c1nc2ccccc2s1 +493446,O=C(c1ccc(N2C(=O)CCC2=O)cc1)N(Cc1ccccn1)c1nc2ccccc2s1,443.11724,[M+H]+,20.0,val,O=C(c1ccc(N2C(=O)CCC2=O)cc1)N(Cc1ccccn1)c1nc2ccccc2s1 +493447,CCOc1ccccc1NC(=O)Cn1c(=O)nc(-c2ccccc2F)c2cc(Cl)ccc21,452.11717,[M+H]+,20.0,val,CCOc1ccccc1NC(=O)Cn1c(=O)nc(-c2ccccc2F)c2cc(Cl)ccc21 +493448,CCOc1ccccc1NC(=O)Cn1c(=O)nc(-c2ccccc2F)c2cc(Cl)ccc21,452.11717,[M+H]+,20.0,val,CCOc1ccccc1NC(=O)Cn1c(=O)nc(-c2ccccc2F)c2cc(Cl)ccc21 +493449,CCOc1ccccc1NC(=O)Cn1c(=O)nc(-c2ccccc2F)c2cc(Cl)ccc21,452.11717,[M+H]+,60.0,val,CCOc1ccccc1NC(=O)Cn1c(=O)nc(-c2ccccc2F)c2cc(Cl)ccc21 +493450,CCOc1ccccc1NC(=O)Cn1c(=O)nc(-c2ccccc2F)c2cc(Cl)ccc21,452.11717,[M+H]+,30.0,val,CCOc1ccccc1NC(=O)Cn1c(=O)nc(-c2ccccc2F)c2cc(Cl)ccc21 +493451,CCOc1ccccc1NC(=O)Cn1c(=O)nc(-c2ccccc2F)c2cc(Cl)ccc21,452.11717,[M+H]+,20.0,val,CCOc1ccccc1NC(=O)Cn1c(=O)nc(-c2ccccc2F)c2cc(Cl)ccc21 +493452,CCOc1ccccc1NC(=O)Cn1c(=O)nc(-c2ccccc2F)c2cc(Cl)ccc21,452.11717,[M+H]+,60.0,val,CCOc1ccccc1NC(=O)Cn1c(=O)nc(-c2ccccc2F)c2cc(Cl)ccc21 +493453,CCOc1ccccc1NC(=O)Cn1c(=O)nc(-c2ccccc2F)c2cc(Cl)ccc21,452.11717,[M+H]+,30.0,val,CCOc1ccccc1NC(=O)Cn1c(=O)nc(-c2ccccc2F)c2cc(Cl)ccc21 +493454,CCOc1ccccc1NC(=O)Cn1c(=O)nc(-c2ccccc2F)c2cc(Cl)ccc21,452.11717,[M+H]+,20.0,val,CCOc1ccccc1NC(=O)Cn1c(=O)nc(-c2ccccc2F)c2cc(Cl)ccc21 +493455,N#Cc1ccc(Cn2nc(-c3cc(Cl)c(NCC(O)CO)nc3F)c3ccccc3c2=O)cc1,478.10877,[M-H]-,20.0,val,N#Cc1ccc(Cn2nc(-c3cc(Cl)c(NCC(O)CO)nc3F)c3ccccc3c2=O)cc1 +493456,N#Cc1ccc(Cn2nc(-c3cc(Cl)c(NCC(O)CO)nc3F)c3ccccc3c2=O)cc1,478.10877,[M-H]-,20.0,val,N#Cc1ccc(Cn2nc(-c3cc(Cl)c(NCC(O)CO)nc3F)c3ccccc3c2=O)cc1 +493457,N#Cc1ccc(Cn2nc(-c3cc(Cl)c(NCC(O)CO)nc3F)c3ccccc3c2=O)cc1,478.10877,[M-H]-,60.0,val,N#Cc1ccc(Cn2nc(-c3cc(Cl)c(NCC(O)CO)nc3F)c3ccccc3c2=O)cc1 +493458,N#Cc1ccc(Cn2nc(-c3cc(Cl)c(NCC(O)CO)nc3F)c3ccccc3c2=O)cc1,478.10877,[M-H]-,20.0,val,N#Cc1ccc(Cn2nc(-c3cc(Cl)c(NCC(O)CO)nc3F)c3ccccc3c2=O)cc1 +493459,N#Cc1ccc(Cn2nc(-c3cc(Cl)c(NCC(O)CO)nc3F)c3ccccc3c2=O)cc1,478.10877,[M-H]-,45.0,val,N#Cc1ccc(Cn2nc(-c3cc(Cl)c(NCC(O)CO)nc3F)c3ccccc3c2=O)cc1 +493460,N#Cc1ccc(Cn2nc(-c3cc(Cl)c(NCC(O)CO)nc3F)c3ccccc3c2=O)cc1,514.08545,[M+Cl]-,20.0,val,N#Cc1ccc(Cn2nc(-c3cc(Cl)c(NCC(O)CO)nc3F)c3ccccc3c2=O)cc1 +493461,N#Cc1ccc(Cn2nc(-c3cc(Cl)c(NCC(O)CO)nc3F)c3ccccc3c2=O)cc1,514.08545,[M+Cl]-,20.0,val,N#Cc1ccc(Cn2nc(-c3cc(Cl)c(NCC(O)CO)nc3F)c3ccccc3c2=O)cc1 +493462,N#Cc1ccc(Cn2nc(-c3cc(Cl)c(NCC(O)CO)nc3F)c3ccccc3c2=O)cc1,514.08545,[M+Cl]-,60.0,val,N#Cc1ccc(Cn2nc(-c3cc(Cl)c(NCC(O)CO)nc3F)c3ccccc3c2=O)cc1 +493463,Cc1noc2c1c(C(=O)N1CCOC(c3cc(F)ccc3)C1)cc(-c1ccc(F)cc1)n2,480.13765,[M+FA]-,20.0,val,Cc1noc2nc(-c3ccc(F)cc3)cc(C(=O)N3CCOC(c4cccc(F)c4)C3)c12 +493464,Cc1noc2c1c(C(=O)N1CCOC(c3cc(F)ccc3)C1)cc(-c1ccc(F)cc1)n2,480.13765,[M+FA]-,60.0,val,Cc1noc2nc(-c3ccc(F)cc3)cc(C(=O)N3CCOC(c4cccc(F)c4)C3)c12 +493465,Cc1noc2c1c(C(=O)N1CCOC(c3cc(F)ccc3)C1)cc(-c1ccc(F)cc1)n2,480.13765,[M+FA]-,15.0,val,Cc1noc2nc(-c3ccc(F)cc3)cc(C(=O)N3CCOC(c4cccc(F)c4)C3)c12 +493466,Cc1noc2c1c(C(=O)N1CCOC(c3cc(F)ccc3)C1)cc(-c1ccc(F)cc1)n2,480.13765,[M+FA]-,20.0,val,Cc1noc2nc(-c3ccc(F)cc3)cc(C(=O)N3CCOC(c4cccc(F)c4)C3)c12 +493467,Cc1noc2c1c(C(=O)N1CCOC(c3cc(F)ccc3)C1)cc(-c1ccc(F)cc1)n2,436.14672,[M+H]+,20.0,val,Cc1noc2nc(-c3ccc(F)cc3)cc(C(=O)N3CCOC(c4cccc(F)c4)C3)c12 +493468,Cc1noc2c1c(C(=O)N1CCOC(c3cc(F)ccc3)C1)cc(-c1ccc(F)cc1)n2,436.14672,[M+H]+,20.0,val,Cc1noc2nc(-c3ccc(F)cc3)cc(C(=O)N3CCOC(c4cccc(F)c4)C3)c12 +493469,Cc1noc2c1c(C(=O)N1CCOC(c3cc(F)ccc3)C1)cc(-c1ccc(F)cc1)n2,436.14672,[M+H]+,60.0,val,Cc1noc2nc(-c3ccc(F)cc3)cc(C(=O)N3CCOC(c4cccc(F)c4)C3)c12 +493470,Cc1noc2c1c(C(=O)N1CCOC(c3cc(F)ccc3)C1)cc(-c1ccc(F)cc1)n2,436.14672,[M+H]+,30.0,val,Cc1noc2nc(-c3ccc(F)cc3)cc(C(=O)N3CCOC(c4cccc(F)c4)C3)c12 +493471,Cc1noc2c1c(C(=O)N1CCOC(c3cc(F)ccc3)C1)cc(-c1ccc(F)cc1)n2,436.14672,[M+H]+,20.0,val,Cc1noc2nc(-c3ccc(F)cc3)cc(C(=O)N3CCOC(c4cccc(F)c4)C3)c12 +493472,O=C(O)Cn1c2c(CN(C(=O)c3cccc4ccccc34)CC2)c2c1ccc(F)c2,401.1307,[M-H]-,20.0,val,O=C(O)Cn1c2c(c3cc(F)ccc31)CN(C(=O)c1cccc3ccccc13)CC2 +493473,O=C(O)Cn1c2c(CN(C(=O)c3cccc4ccccc34)CC2)c2c1ccc(F)c2,401.1307,[M-H]-,20.0,val,O=C(O)Cn1c2c(c3cc(F)ccc31)CN(C(=O)c1cccc3ccccc13)CC2 +493474,O=C(O)Cn1c2c(CN(C(=O)c3cccc4ccccc34)CC2)c2c1ccc(F)c2,401.1307,[M-H]-,60.0,val,O=C(O)Cn1c2c(c3cc(F)ccc31)CN(C(=O)c1cccc3ccccc13)CC2 +493475,O=C(O)Cn1c2c(CN(C(=O)c3cccc4ccccc34)CC2)c2c1ccc(F)c2,401.1307,[M-H]-,30.0,val,O=C(O)Cn1c2c(c3cc(F)ccc31)CN(C(=O)c1cccc3ccccc13)CC2 +493476,O=C(O)Cn1c2c(CN(C(=O)c3cccc4ccccc34)CC2)c2c1ccc(F)c2,401.1307,[M-H]-,20.0,val,O=C(O)Cn1c2c(c3cc(F)ccc31)CN(C(=O)c1cccc3ccccc13)CC2 +493477,O=C(O)Cn1c2c(CN(C(=O)c3cccc4ccccc34)CC2)c2c1ccc(F)c2,401.1307,[M-H]-,60.0,val,O=C(O)Cn1c2c(c3cc(F)ccc31)CN(C(=O)c1cccc3ccccc13)CC2 +493478,O=C(O)Cn1c2c(CN(C(=O)c3cccc4ccccc34)CC2)c2c1ccc(F)c2,401.1307,[M-H]-,30.0,val,O=C(O)Cn1c2c(c3cc(F)ccc31)CN(C(=O)c1cccc3ccccc13)CC2 +493479,O=C(O)Cn1c2c(CN(C(=O)c3cccc4ccccc34)CC2)c2c1ccc(F)c2,401.1307,[M-H]-,20.0,val,O=C(O)Cn1c2c(c3cc(F)ccc31)CN(C(=O)c1cccc3ccccc13)CC2 +493480,O=C(O)Cn1c2c(CN(C(=O)c3cccc4ccccc34)CC2)c2c1ccc(F)c2,403.14525,[M+H]+,20.0,val,O=C(O)Cn1c2c(c3cc(F)ccc31)CN(C(=O)c1cccc3ccccc13)CC2 +493481,O=C(O)Cn1c2c(CN(C(=O)c3cccc4ccccc34)CC2)c2c1ccc(F)c2,403.14525,[M+H]+,20.0,val,O=C(O)Cn1c2c(c3cc(F)ccc31)CN(C(=O)c1cccc3ccccc13)CC2 +493482,O=C(O)Cn1c2c(CN(C(=O)c3cccc4ccccc34)CC2)c2c1ccc(F)c2,403.14525,[M+H]+,60.0,val,O=C(O)Cn1c2c(c3cc(F)ccc31)CN(C(=O)c1cccc3ccccc13)CC2 +493483,O=C(O)Cn1c2c(CN(C(=O)c3cccc4ccccc34)CC2)c2c1ccc(F)c2,403.14525,[M+H]+,30.0,val,O=C(O)Cn1c2c(c3cc(F)ccc31)CN(C(=O)c1cccc3ccccc13)CC2 +493484,O=C(O)Cn1c2c(CN(C(=O)c3cccc4ccccc34)CC2)c2c1ccc(F)c2,403.14525,[M+H]+,20.0,val,O=C(O)Cn1c2c(c3cc(F)ccc31)CN(C(=O)c1cccc3ccccc13)CC2 +493485,O=C(c1c(F)ccc(Cn2c(=O)[nH]c(=O)c3c2cccc3F)c1)N1CCN(c2ncccn2)CC1,477.14922,[M-H]-,20.0,val,O=C(c1cc(Cn2c(=O)[nH]c(=O)c3c(F)cccc32)ccc1F)N1CCN(c2ncccn2)CC1 +493486,O=C(c1c(F)ccc(Cn2c(=O)[nH]c(=O)c3c2cccc3F)c1)N1CCN(c2ncccn2)CC1,477.14922,[M-H]-,60.0,val,O=C(c1cc(Cn2c(=O)[nH]c(=O)c3c(F)cccc32)ccc1F)N1CCN(c2ncccn2)CC1 +493487,O=C(c1c(F)ccc(Cn2c(=O)[nH]c(=O)c3c2cccc3F)c1)N1CCN(c2ncccn2)CC1,477.14922,[M-H]-,20.0,val,O=C(c1cc(Cn2c(=O)[nH]c(=O)c3c(F)cccc32)ccc1F)N1CCN(c2ncccn2)CC1 +493488,O=C(c1c(F)ccc(Cn2c(=O)[nH]c(=O)c3c2cccc3F)c1)N1CCN(c2ncccn2)CC1,477.14922,[M-H]-,45.0,val,O=C(c1cc(Cn2c(=O)[nH]c(=O)c3c(F)cccc32)ccc1F)N1CCN(c2ncccn2)CC1 +493489,O=C(c1c(F)ccc(Cn2c(=O)[nH]c(=O)c3c2cccc3F)c1)N1CCN(c2ncccn2)CC1,479.16377,[M+H]+,20.0,val,O=C(c1cc(Cn2c(=O)[nH]c(=O)c3c(F)cccc32)ccc1F)N1CCN(c2ncccn2)CC1 +493490,O=C(c1c(F)ccc(Cn2c(=O)[nH]c(=O)c3c2cccc3F)c1)N1CCN(c2ncccn2)CC1,479.16377,[M+H]+,20.0,val,O=C(c1cc(Cn2c(=O)[nH]c(=O)c3c(F)cccc32)ccc1F)N1CCN(c2ncccn2)CC1 +493491,O=C(c1c(F)ccc(Cn2c(=O)[nH]c(=O)c3c2cccc3F)c1)N1CCN(c2ncccn2)CC1,479.16377,[M+H]+,60.0,val,O=C(c1cc(Cn2c(=O)[nH]c(=O)c3c(F)cccc32)ccc1F)N1CCN(c2ncccn2)CC1 +493492,O=C(c1c(F)ccc(Cn2c(=O)[nH]c(=O)c3c2cccc3F)c1)N1CCN(c2ncccn2)CC1,479.16377,[M+H]+,20.0,val,O=C(c1cc(Cn2c(=O)[nH]c(=O)c3c(F)cccc32)ccc1F)N1CCN(c2ncccn2)CC1 +493493,O=C(c1c(F)ccc(Cn2c(=O)[nH]c(=O)c3c2cccc3F)c1)N1CCN(c2ncccn2)CC1,479.16377,[M+H]+,45.0,val,O=C(c1cc(Cn2c(=O)[nH]c(=O)c3c(F)cccc32)ccc1F)N1CCN(c2ncccn2)CC1 +493494,COc1ccc(C(=O)Nc2ccc3nc(C)n(-c4ccc(F)cc4)c(=O)c3c2)c(OC)c1,434.15106,[M+H]+,20.0,val,COc1ccc(C(=O)Nc2ccc3nc(C)n(-c4ccc(F)cc4)c(=O)c3c2)c(OC)c1 +493495,COc1ccc(C(=O)Nc2ccc3nc(C)n(-c4ccc(F)cc4)c(=O)c3c2)c(OC)c1,434.15106,[M+H]+,20.0,val,COc1ccc(C(=O)Nc2ccc3nc(C)n(-c4ccc(F)cc4)c(=O)c3c2)c(OC)c1 +493496,COc1ccc(C(=O)Nc2ccc3nc(C)n(-c4ccc(F)cc4)c(=O)c3c2)c(OC)c1,434.15106,[M+H]+,60.0,val,COc1ccc(C(=O)Nc2ccc3nc(C)n(-c4ccc(F)cc4)c(=O)c3c2)c(OC)c1 +493497,COc1ccc(C(=O)Nc2ccc3nc(C)n(-c4ccc(F)cc4)c(=O)c3c2)c(OC)c1,434.15106,[M+H]+,20.0,val,COc1ccc(C(=O)Nc2ccc3nc(C)n(-c4ccc(F)cc4)c(=O)c3c2)c(OC)c1 +493498,COc1ccc(C(=O)Nc2ccc3nc(C)n(-c4ccc(F)cc4)c(=O)c3c2)c(OC)c1,434.15106,[M+H]+,60.0,val,COc1ccc(C(=O)Nc2ccc3nc(C)n(-c4ccc(F)cc4)c(=O)c3c2)c(OC)c1 +493499,C[C@H](c1c(CCCC(=O)O)cc(F)cc1)N(c1c(F)ccc(F)c1)S(=O)(=O)c1ccc(Cl)cc1,510.07592,[M-H]-,20.0,val,C[C@H](c1ccc(F)cc1CCCC(=O)O)N(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1 +493500,C[C@H](c1c(CCCC(=O)O)cc(F)cc1)N(c1c(F)ccc(F)c1)S(=O)(=O)c1ccc(Cl)cc1,510.07592,[M-H]-,20.0,val,C[C@H](c1ccc(F)cc1CCCC(=O)O)N(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1 +493501,C[C@H](c1c(CCCC(=O)O)cc(F)cc1)N(c1c(F)ccc(F)c1)S(=O)(=O)c1ccc(Cl)cc1,510.07592,[M-H]-,60.0,val,C[C@H](c1ccc(F)cc1CCCC(=O)O)N(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1 +493502,C[C@H](c1c(CCCC(=O)O)cc(F)cc1)N(c1c(F)ccc(F)c1)S(=O)(=O)c1ccc(Cl)cc1,510.07592,[M-H]-,15.0,val,C[C@H](c1ccc(F)cc1CCCC(=O)O)N(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1 +493503,C[C@H](c1c(CCCC(=O)O)cc(F)cc1)N(c1c(F)ccc(F)c1)S(=O)(=O)c1ccc(Cl)cc1,510.07592,[M-H]-,60.0,val,C[C@H](c1ccc(F)cc1CCCC(=O)O)N(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1 +493504,C[C@H](c1c(CCCC(=O)O)cc(F)cc1)N(c1c(F)ccc(F)c1)S(=O)(=O)c1ccc(Cl)cc1,510.07592,[M-H]-,15.0,val,C[C@H](c1ccc(F)cc1CCCC(=O)O)N(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1 +493505,C[C@H](c1c(CCCC(=O)O)cc(F)cc1)N(c1c(F)ccc(F)c1)S(=O)(=O)c1ccc(Cl)cc1,510.07592,[M-H]-,20.0,val,C[C@H](c1ccc(F)cc1CCCC(=O)O)N(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1 +493506,C[C@H](c1c(CCCC(=O)O)cc(F)cc1)N(c1c(F)ccc(F)c1)S(=O)(=O)c1ccc(Cl)cc1,510.07592,[M-H]-,20.0,val,C[C@H](c1ccc(F)cc1CCCC(=O)O)N(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1 +493507,C[C@H](c1c(CCCC(=O)O)cc(F)cc1)N(c1c(F)ccc(F)c1)S(=O)(=O)c1ccc(Cl)cc1,510.07592,[M-H]-,60.0,val,C[C@H](c1ccc(F)cc1CCCC(=O)O)N(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1 +493508,C[C@H](c1c(CCCC(=O)O)cc(F)cc1)N(c1c(F)ccc(F)c1)S(=O)(=O)c1ccc(Cl)cc1,510.07592,[M-H]-,15.0,val,C[C@H](c1ccc(F)cc1CCCC(=O)O)N(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1 +493509,C[C@H](c1c(CCCC(=O)O)cc(F)cc1)N(c1c(F)ccc(F)c1)S(=O)(=O)c1ccc(Cl)cc1,510.07592,[M-H]-,20.0,val,C[C@H](c1ccc(F)cc1CCCC(=O)O)N(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1 +493510,C[C@H](c1c(CCCC(=O)O)cc(F)cc1)N(c1c(F)ccc(F)c1)S(=O)(=O)c1ccc(Cl)cc1,510.07592,[M-H]-,60.0,val,C[C@H](c1ccc(F)cc1CCCC(=O)O)N(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1 +493511,C[C@H](c1c(CCCC(=O)O)cc(F)cc1)N(c1c(F)ccc(F)c1)S(=O)(=O)c1ccc(Cl)cc1,510.07592,[M-H]-,15.0,val,C[C@H](c1ccc(F)cc1CCCC(=O)O)N(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1 +493512,C[C@H](c1c(CCCC(=O)O)cc(F)cc1)N(c1c(F)ccc(F)c1)S(=O)(=O)c1ccc(Cl)cc1,510.07592,[M-H]-,20.0,val,C[C@H](c1ccc(F)cc1CCCC(=O)O)N(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1 +493513,C[C@H](c1c(CCCC(=O)O)cc(F)cc1)N(c1c(F)ccc(F)c1)S(=O)(=O)c1ccc(Cl)cc1,546.05259,[M+Cl]-,20.0,val,C[C@H](c1ccc(F)cc1CCCC(=O)O)N(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1 +493514,C[C@H](c1c(CCCC(=O)O)cc(F)cc1)N(c1c(F)ccc(F)c1)S(=O)(=O)c1ccc(Cl)cc1,546.05259,[M+Cl]-,20.0,val,C[C@H](c1ccc(F)cc1CCCC(=O)O)N(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1 +493515,C[C@H](c1c(CCCC(=O)O)cc(F)cc1)N(c1c(F)ccc(F)c1)S(=O)(=O)c1ccc(Cl)cc1,546.05259,[M+Cl]-,60.0,val,C[C@H](c1ccc(F)cc1CCCC(=O)O)N(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1 +493516,C[C@H](c1c(CCCC(=O)O)cc(F)cc1)N(c1c(F)ccc(F)c1)S(=O)(=O)c1ccc(Cl)cc1,546.05259,[M+Cl]-,15.0,val,C[C@H](c1ccc(F)cc1CCCC(=O)O)N(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1 +493517,C[C@H](c1c(CCCC(=O)O)cc(F)cc1)N(c1c(F)ccc(F)c1)S(=O)(=O)c1ccc(Cl)cc1,546.05259,[M+Cl]-,20.0,val,C[C@H](c1ccc(F)cc1CCCC(=O)O)N(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1 +493518,Fc1cccc(-c2nnc(C(c3cc(Cl)ccc3)N3CCN(c4ccccn4)CC3)o2)c1,450.14914,[M+H]+,20.0,val,Fc1cccc(-c2nnc(C(c3cccc(Cl)c3)N3CCN(c4ccccn4)CC3)o2)c1 +493519,Fc1cccc(-c2nnc(C(c3cc(Cl)ccc3)N3CCN(c4ccccn4)CC3)o2)c1,450.14914,[M+H]+,20.0,val,Fc1cccc(-c2nnc(C(c3cccc(Cl)c3)N3CCN(c4ccccn4)CC3)o2)c1 +493520,Fc1cccc(-c2nnc(C(c3cc(Cl)ccc3)N3CCN(c4ccccn4)CC3)o2)c1,450.14914,[M+H]+,60.0,val,Fc1cccc(-c2nnc(C(c3cccc(Cl)c3)N3CCN(c4ccccn4)CC3)o2)c1 +493521,Fc1cccc(-c2nnc(C(c3cc(Cl)ccc3)N3CCN(c4ccccn4)CC3)o2)c1,450.14914,[M+H]+,30.0,val,Fc1cccc(-c2nnc(C(c3cccc(Cl)c3)N3CCN(c4ccccn4)CC3)o2)c1 +493522,Fc1cccc(-c2nnc(C(c3cc(Cl)ccc3)N3CCN(c4ccccn4)CC3)o2)c1,450.14914,[M+H]+,20.0,val,Fc1cccc(-c2nnc(C(c3cccc(Cl)c3)N3CCN(c4ccccn4)CC3)o2)c1 +493523,CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1ccc(OCc2ccc(C#N)cc2)cc1,419.11679,[M-H]-,20.0,val,CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1ccc(OCc2ccc(C#N)cc2)cc1 +493524,CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1ccc(OCc2ccc(C#N)cc2)cc1,419.11679,[M-H]-,20.0,val,CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1ccc(OCc2ccc(C#N)cc2)cc1 +493525,CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1ccc(OCc2ccc(C#N)cc2)cc1,419.11679,[M-H]-,60.0,val,CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1ccc(OCc2ccc(C#N)cc2)cc1 +493526,CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1ccc(OCc2ccc(C#N)cc2)cc1,419.11679,[M-H]-,15.0,val,CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1ccc(OCc2ccc(C#N)cc2)cc1 +493527,CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1ccc(OCc2ccc(C#N)cc2)cc1,419.11679,[M-H]-,20.0,val,CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1ccc(OCc2ccc(C#N)cc2)cc1 +493528,O=C(COc1ccc(Cl)cc1)Nc1ccc2c(c1)N(C(=O)c1ccccc1)CCC2,419.11679,[M-H]-,20.0,val,O=C(COc1ccc(Cl)cc1)Nc1ccc2c(c1)N(C(=O)c1ccccc1)CCC2 +493529,O=C(COc1ccc(Cl)cc1)Nc1ccc2c(c1)N(C(=O)c1ccccc1)CCC2,419.11679,[M-H]-,20.0,val,O=C(COc1ccc(Cl)cc1)Nc1ccc2c(c1)N(C(=O)c1ccccc1)CCC2 +493530,O=C(COc1ccc(Cl)cc1)Nc1ccc2c(c1)N(C(=O)c1ccccc1)CCC2,419.11679,[M-H]-,60.0,val,O=C(COc1ccc(Cl)cc1)Nc1ccc2c(c1)N(C(=O)c1ccccc1)CCC2 +493531,O=C(COc1ccc(Cl)cc1)Nc1ccc2c(c1)N(C(=O)c1ccccc1)CCC2,419.11679,[M-H]-,30.0,val,O=C(COc1ccc(Cl)cc1)Nc1ccc2c(c1)N(C(=O)c1ccccc1)CCC2 +493532,O=C(COc1ccc(Cl)cc1)Nc1ccc2c(c1)N(C(=O)c1ccccc1)CCC2,419.11679,[M-H]-,20.0,val,O=C(COc1ccc(Cl)cc1)Nc1ccc2c(c1)N(C(=O)c1ccccc1)CCC2 +493533,O=C(COc1ccc(Cl)cc1)Nc1ccc2c(c1)N(C(=O)c1ccccc1)CCC2,419.11679,[M-H]-,60.0,val,O=C(COc1ccc(Cl)cc1)Nc1ccc2c(c1)N(C(=O)c1ccccc1)CCC2 +493534,O=C(COc1ccc(Cl)cc1)Nc1ccc2c(c1)N(C(=O)c1ccccc1)CCC2,419.11679,[M-H]-,30.0,val,O=C(COc1ccc(Cl)cc1)Nc1ccc2c(c1)N(C(=O)c1ccccc1)CCC2 +493535,O=C(COc1ccc(Cl)cc1)Nc1ccc2c(c1)N(C(=O)c1ccccc1)CCC2,419.11679,[M-H]-,20.0,val,O=C(COc1ccc(Cl)cc1)Nc1ccc2c(c1)N(C(=O)c1ccccc1)CCC2 +493536,O=C(COc1ccc(Cl)cc1)Nc1ccc2c(c1)N(C(=O)c1ccccc1)CCC2,455.09347,[M+Cl]-,20.0,val,O=C(COc1ccc(Cl)cc1)Nc1ccc2c(c1)N(C(=O)c1ccccc1)CCC2 +493537,O=C(COc1ccc(Cl)cc1)Nc1ccc2c(c1)N(C(=O)c1ccccc1)CCC2,455.09347,[M+Cl]-,20.0,val,O=C(COc1ccc(Cl)cc1)Nc1ccc2c(c1)N(C(=O)c1ccccc1)CCC2 +493538,O=C(COc1ccc(Cl)cc1)Nc1ccc2c(c1)N(C(=O)c1ccccc1)CCC2,455.09347,[M+Cl]-,60.0,val,O=C(COc1ccc(Cl)cc1)Nc1ccc2c(c1)N(C(=O)c1ccccc1)CCC2 +493539,O=C(COc1ccc(Cl)cc1)Nc1ccc2c(c1)N(C(=O)c1ccccc1)CCC2,455.09347,[M+Cl]-,15.0,val,O=C(COc1ccc(Cl)cc1)Nc1ccc2c(c1)N(C(=O)c1ccccc1)CCC2 +493540,O=C(COc1ccc(Cl)cc1)Nc1ccc2c(c1)N(C(=O)c1ccccc1)CCC2,455.09347,[M+Cl]-,20.0,val,O=C(COc1ccc(Cl)cc1)Nc1ccc2c(c1)N(C(=O)c1ccccc1)CCC2 +493541,O=C(COc1ccc(Cl)cc1)Nc1ccc2c(c1)N(C(=O)c1ccccc1)CCC2,465.12227,[M+FA]-,20.0,val,O=C(COc1ccc(Cl)cc1)Nc1ccc2c(c1)N(C(=O)c1ccccc1)CCC2 +493542,O=C(COc1ccc(Cl)cc1)Nc1ccc2c(c1)N(C(=O)c1ccccc1)CCC2,465.12227,[M+FA]-,20.0,val,O=C(COc1ccc(Cl)cc1)Nc1ccc2c(c1)N(C(=O)c1ccccc1)CCC2 +493543,O=C(COc1ccc(Cl)cc1)Nc1ccc2c(c1)N(C(=O)c1ccccc1)CCC2,465.12227,[M+FA]-,60.0,val,O=C(COc1ccc(Cl)cc1)Nc1ccc2c(c1)N(C(=O)c1ccccc1)CCC2 +493544,O=C(COc1ccc(Cl)cc1)Nc1ccc2c(c1)N(C(=O)c1ccccc1)CCC2,465.12227,[M+FA]-,15.0,val,O=C(COc1ccc(Cl)cc1)Nc1ccc2c(c1)N(C(=O)c1ccccc1)CCC2 +493545,O=C(COc1ccc(Cl)cc1)Nc1ccc2c(c1)N(C(=O)c1ccccc1)CCC2,465.12227,[M+FA]-,20.0,val,O=C(COc1ccc(Cl)cc1)Nc1ccc2c(c1)N(C(=O)c1ccccc1)CCC2 +493546,O=C(COc1ccc(Cl)cc1)Nc1ccc2c(c1)N(C(=O)c1ccccc1)CCC2,421.13135,[M+H]+,20.0,val,O=C(COc1ccc(Cl)cc1)Nc1ccc2c(c1)N(C(=O)c1ccccc1)CCC2 +493547,O=C(COc1ccc(Cl)cc1)Nc1ccc2c(c1)N(C(=O)c1ccccc1)CCC2,421.13135,[M+H]+,20.0,val,O=C(COc1ccc(Cl)cc1)Nc1ccc2c(c1)N(C(=O)c1ccccc1)CCC2 +493548,O=C(COc1ccc(Cl)cc1)Nc1ccc2c(c1)N(C(=O)c1ccccc1)CCC2,421.13135,[M+H]+,45.0,val,O=C(COc1ccc(Cl)cc1)Nc1ccc2c(c1)N(C(=O)c1ccccc1)CCC2 +493549,O=C(COc1ccc(Cl)cc1)Nc1ccc2c(c1)N(C(=O)c1ccccc1)CCC2,421.13135,[M+H]+,60.0,val,O=C(COc1ccc(Cl)cc1)Nc1ccc2c(c1)N(C(=O)c1ccccc1)CCC2 +493550,O=C(COc1ccc(Cl)cc1)Nc1ccc2c(c1)N(C(=O)c1ccccc1)CCC2,421.13135,[M+H]+,20.0,val,O=C(COc1ccc(Cl)cc1)Nc1ccc2c(c1)N(C(=O)c1ccccc1)CCC2 +493551,O=C(COc1ccc(Cl)cc1)Nc1ccc2c(c1)N(C(=O)c1ccccc1)CCC2,421.13135,[M+H]+,45.0,val,O=C(COc1ccc(Cl)cc1)Nc1ccc2c(c1)N(C(=O)c1ccccc1)CCC2 +493552,O=C(COc1ccc(Cl)cc1)Nc1ccc2c(c1)N(C(=O)c1ccccc1)CCC2,421.13135,[M+H]+,60.0,val,O=C(COc1ccc(Cl)cc1)Nc1ccc2c(c1)N(C(=O)c1ccccc1)CCC2 +493553,O=C(COc1ccc(Cl)cc1)Nc1ccc2c(c1)N(C(=O)c1ccccc1)CCC2,421.13135,[M+H]+,20.0,val,O=C(COc1ccc(Cl)cc1)Nc1ccc2c(c1)N(C(=O)c1ccccc1)CCC2 +493554,O=C(Nc1cc2c(cc1)nc(-c1cc(F)ccc1)[nH]2)C1CCN(c2nn3cnnc3cc2)CC1,455.17496,[M-H]-,20.0,val,O=C(Nc1ccc2nc(-c3cccc(F)c3)[nH]c2c1)C1CCN(c2ccc3nncn3n2)CC1 +493555,O=C(Nc1cc2c(cc1)nc(-c1cc(F)ccc1)[nH]2)C1CCN(c2nn3cnnc3cc2)CC1,455.17496,[M-H]-,20.0,val,O=C(Nc1ccc2nc(-c3cccc(F)c3)[nH]c2c1)C1CCN(c2ccc3nncn3n2)CC1 +493556,O=C(Nc1cc2c(cc1)nc(-c1cc(F)ccc1)[nH]2)C1CCN(c2nn3cnnc3cc2)CC1,455.17496,[M-H]-,60.0,val,O=C(Nc1ccc2nc(-c3cccc(F)c3)[nH]c2c1)C1CCN(c2ccc3nncn3n2)CC1 +493557,O=C(Nc1cc2c(cc1)nc(-c1cc(F)ccc1)[nH]2)C1CCN(c2nn3cnnc3cc2)CC1,455.17496,[M-H]-,20.0,val,O=C(Nc1ccc2nc(-c3cccc(F)c3)[nH]c2c1)C1CCN(c2ccc3nncn3n2)CC1 +493558,O=C(Nc1cc2c(cc1)nc(-c1cc(F)ccc1)[nH]2)C1CCN(c2nn3cnnc3cc2)CC1,455.17496,[M-H]-,60.0,val,O=C(Nc1ccc2nc(-c3cccc(F)c3)[nH]c2c1)C1CCN(c2ccc3nncn3n2)CC1 +493559,O=C(Nc1cc2c(cc1)nc(-c1cc(F)ccc1)[nH]2)C1CCN(c2nn3cnnc3cc2)CC1,455.17496,[M-H]-,20.0,val,O=C(Nc1ccc2nc(-c3cccc(F)c3)[nH]c2c1)C1CCN(c2ccc3nncn3n2)CC1 +493560,O=C(Nc1cc2c(cc1)nc(-c1cc(F)ccc1)[nH]2)C1CCN(c2nn3cnnc3cc2)CC1,457.18951,[M+H]+,20.0,val,O=C(Nc1ccc2nc(-c3cccc(F)c3)[nH]c2c1)C1CCN(c2ccc3nncn3n2)CC1 +493561,O=C(Nc1cc2c(cc1)nc(-c1cc(F)ccc1)[nH]2)C1CCN(c2nn3cnnc3cc2)CC1,457.18951,[M+H]+,20.0,val,O=C(Nc1ccc2nc(-c3cccc(F)c3)[nH]c2c1)C1CCN(c2ccc3nncn3n2)CC1 +493562,O=C(Nc1cc2c(cc1)nc(-c1cc(F)ccc1)[nH]2)C1CCN(c2nn3cnnc3cc2)CC1,457.18951,[M+H]+,60.0,val,O=C(Nc1ccc2nc(-c3cccc(F)c3)[nH]c2c1)C1CCN(c2ccc3nncn3n2)CC1 +493563,O=C(Nc1cc2c(cc1)nc(-c1cc(F)ccc1)[nH]2)C1CCN(c2nn3cnnc3cc2)CC1,457.18951,[M+H]+,20.0,val,O=C(Nc1ccc2nc(-c3cccc(F)c3)[nH]c2c1)C1CCN(c2ccc3nncn3n2)CC1 +493564,O=C(Nc1cc2c(cc1)nc(-c1cc(F)ccc1)[nH]2)C1CCN(c2nn3cnnc3cc2)CC1,457.18951,[M+H]+,45.0,val,O=C(Nc1ccc2nc(-c3cccc(F)c3)[nH]c2c1)C1CCN(c2ccc3nncn3n2)CC1 +493565,O=C(Nc1cc2c(cc1)nc(-c1cc(F)ccc1)[nH]2)C1CCN(c2nn3cnnc3cc2)CC1,457.18951,[M+H]+,60.0,val,O=C(Nc1ccc2nc(-c3cccc(F)c3)[nH]c2c1)C1CCN(c2ccc3nncn3n2)CC1 +493566,O=C(Nc1cc2c(cc1)nc(-c1cc(F)ccc1)[nH]2)C1CCN(c2nn3cnnc3cc2)CC1,457.18951,[M+H]+,20.0,val,O=C(Nc1ccc2nc(-c3cccc(F)c3)[nH]c2c1)C1CCN(c2ccc3nncn3n2)CC1 +493567,O=C(Nc1cc2c(cc1)nc(-c1cc(F)ccc1)[nH]2)C1CCN(c2nn3cnnc3cc2)CC1,457.18951,[M+H]+,45.0,val,O=C(Nc1ccc2nc(-c3cccc(F)c3)[nH]c2c1)C1CCN(c2ccc3nncn3n2)CC1 +493568,COc1c(NC(=O)Cn2c(=O)n(CCc3ccccc3)c(=O)c3nccnc32)cc(C)c(Cl)c1,478.12876,[M-H]-,20.0,val,COc1cc(Cl)c(C)cc1NC(=O)Cn1c(=O)n(CCc2ccccc2)c(=O)c2nccnc21 +493569,COc1c(NC(=O)Cn2c(=O)n(CCc3ccccc3)c(=O)c3nccnc32)cc(C)c(Cl)c1,478.12876,[M-H]-,20.0,val,COc1cc(Cl)c(C)cc1NC(=O)Cn1c(=O)n(CCc2ccccc2)c(=O)c2nccnc21 +493570,COc1c(NC(=O)Cn2c(=O)n(CCc3ccccc3)c(=O)c3nccnc32)cc(C)c(Cl)c1,478.12876,[M-H]-,60.0,val,COc1cc(Cl)c(C)cc1NC(=O)Cn1c(=O)n(CCc2ccccc2)c(=O)c2nccnc21 +493571,COc1c(NC(=O)Cn2c(=O)n(CCc3ccccc3)c(=O)c3nccnc32)cc(C)c(Cl)c1,478.12876,[M-H]-,30.0,val,COc1cc(Cl)c(C)cc1NC(=O)Cn1c(=O)n(CCc2ccccc2)c(=O)c2nccnc21 +493572,COc1c(NC(=O)Cn2c(=O)n(CCc3ccccc3)c(=O)c3nccnc32)cc(C)c(Cl)c1,478.12876,[M-H]-,20.0,val,COc1cc(Cl)c(C)cc1NC(=O)Cn1c(=O)n(CCc2ccccc2)c(=O)c2nccnc21 +493573,COc1c(NC(=O)Cn2c(=O)n(CCc3ccccc3)c(=O)c3nccnc32)cc(C)c(Cl)c1,480.14331,[M+H]+,20.0,val,COc1cc(Cl)c(C)cc1NC(=O)Cn1c(=O)n(CCc2ccccc2)c(=O)c2nccnc21 +493574,COc1c(NC(=O)Cn2c(=O)n(CCc3ccccc3)c(=O)c3nccnc32)cc(C)c(Cl)c1,480.14331,[M+H]+,20.0,val,COc1cc(Cl)c(C)cc1NC(=O)Cn1c(=O)n(CCc2ccccc2)c(=O)c2nccnc21 +493575,COc1c(NC(=O)Cn2c(=O)n(CCc3ccccc3)c(=O)c3nccnc32)cc(C)c(Cl)c1,480.14331,[M+H]+,60.0,val,COc1cc(Cl)c(C)cc1NC(=O)Cn1c(=O)n(CCc2ccccc2)c(=O)c2nccnc21 +493576,COc1c(NC(=O)Cn2c(=O)n(CCc3ccccc3)c(=O)c3nccnc32)cc(C)c(Cl)c1,480.14331,[M+H]+,15.0,val,COc1cc(Cl)c(C)cc1NC(=O)Cn1c(=O)n(CCc2ccccc2)c(=O)c2nccnc21 +493577,COc1c(NC(=O)Cn2c(=O)n(CCc3ccccc3)c(=O)c3nccnc32)cc(C)c(Cl)c1,480.14331,[M+H]+,20.0,val,COc1cc(Cl)c(C)cc1NC(=O)Cn1c(=O)n(CCc2ccccc2)c(=O)c2nccnc21 +493578,Cc1cc(=O)oc2c1ccc(OC(C)C(=O)NC(Cc1c[nH]c3c1cc(O)cc3)C(=O)O)c2,449.13542,[M-H]-,20.0,val,Cc1cc(=O)oc2cc(OC(C)C(=O)NC(Cc3c[nH]c4ccc(O)cc34)C(=O)O)ccc12 +493579,Cc1cc(=O)oc2c1ccc(OC(C)C(=O)NC(Cc1c[nH]c3c1cc(O)cc3)C(=O)O)c2,449.13542,[M-H]-,20.0,val,Cc1cc(=O)oc2cc(OC(C)C(=O)NC(Cc3c[nH]c4ccc(O)cc34)C(=O)O)ccc12 +493580,Cc1cc(=O)oc2c1ccc(OC(C)C(=O)NC(Cc1c[nH]c3c1cc(O)cc3)C(=O)O)c2,449.13542,[M-H]-,60.0,val,Cc1cc(=O)oc2cc(OC(C)C(=O)NC(Cc3c[nH]c4ccc(O)cc34)C(=O)O)ccc12 +493581,Cc1cc(=O)oc2c1ccc(OC(C)C(=O)NC(Cc1c[nH]c3c1cc(O)cc3)C(=O)O)c2,449.13542,[M-H]-,30.0,val,Cc1cc(=O)oc2cc(OC(C)C(=O)NC(Cc3c[nH]c4ccc(O)cc34)C(=O)O)ccc12 +493582,Cc1cc(=O)oc2c1ccc(OC(C)C(=O)NC(Cc1c[nH]c3c1cc(O)cc3)C(=O)O)c2,449.13542,[M-H]-,20.0,val,Cc1cc(=O)oc2cc(OC(C)C(=O)NC(Cc3c[nH]c4ccc(O)cc34)C(=O)O)ccc12 +493583,Cc1cc(=O)oc2c1ccc(OC(C)C(=O)NC(Cc1c[nH]c3c1cc(O)cc3)C(=O)O)c2,449.13542,[M-H]-,60.0,val,Cc1cc(=O)oc2cc(OC(C)C(=O)NC(Cc3c[nH]c4ccc(O)cc34)C(=O)O)ccc12 +493584,Cc1cc(=O)oc2c1ccc(OC(C)C(=O)NC(Cc1c[nH]c3c1cc(O)cc3)C(=O)O)c2,449.13542,[M-H]-,30.0,val,Cc1cc(=O)oc2cc(OC(C)C(=O)NC(Cc3c[nH]c4ccc(O)cc34)C(=O)O)ccc12 +493585,Cc1cc(=O)oc2c1ccc(OC(C)C(=O)NC(Cc1c[nH]c3c1cc(O)cc3)C(=O)O)c2,449.13542,[M-H]-,20.0,val,Cc1cc(=O)oc2cc(OC(C)C(=O)NC(Cc3c[nH]c4ccc(O)cc34)C(=O)O)ccc12 +493586,Cc1cc(=O)oc2c1ccc(OC(C)C(=O)NC(Cc1c[nH]c3c1cc(O)cc3)C(=O)O)c2,451.14998,[M+H]+,20.0,val,Cc1cc(=O)oc2cc(OC(C)C(=O)NC(Cc3c[nH]c4ccc(O)cc34)C(=O)O)ccc12 +493587,Cc1cc(=O)oc2c1ccc(OC(C)C(=O)NC(Cc1c[nH]c3c1cc(O)cc3)C(=O)O)c2,451.14998,[M+H]+,20.0,val,Cc1cc(=O)oc2cc(OC(C)C(=O)NC(Cc3c[nH]c4ccc(O)cc34)C(=O)O)ccc12 +493588,Cc1cc(=O)oc2c1ccc(OC(C)C(=O)NC(Cc1c[nH]c3c1cc(O)cc3)C(=O)O)c2,451.14998,[M+H]+,60.0,val,Cc1cc(=O)oc2cc(OC(C)C(=O)NC(Cc3c[nH]c4ccc(O)cc34)C(=O)O)ccc12 +493589,Cc1cc(=O)oc2c1ccc(OC(C)C(=O)NC(Cc1c[nH]c3c1cc(O)cc3)C(=O)O)c2,451.14998,[M+H]+,30.0,val,Cc1cc(=O)oc2cc(OC(C)C(=O)NC(Cc3c[nH]c4ccc(O)cc34)C(=O)O)ccc12 +493590,Cc1cc(=O)oc2c1ccc(OC(C)C(=O)NC(Cc1c[nH]c3c1cc(O)cc3)C(=O)O)c2,451.14998,[M+H]+,20.0,val,Cc1cc(=O)oc2cc(OC(C)C(=O)NC(Cc3c[nH]c4ccc(O)cc34)C(=O)O)ccc12 +493591,CN1CCN(c2nnc(-c3cc4ccccc4cc3)c(-c3ccncc3)c2)CC1,382.20262,[M+H]+,20.0,val,CN1CCN(c2cc(-c3ccncc3)c(-c3ccc4ccccc4c3)nn2)CC1 +493592,CN1CCN(c2nnc(-c3cc4ccccc4cc3)c(-c3ccncc3)c2)CC1,382.20262,[M+H]+,20.0,val,CN1CCN(c2cc(-c3ccncc3)c(-c3ccc4ccccc4c3)nn2)CC1 +493593,CN1CCN(c2nnc(-c3cc4ccccc4cc3)c(-c3ccncc3)c2)CC1,382.20262,[M+H]+,60.0,val,CN1CCN(c2cc(-c3ccncc3)c(-c3ccc4ccccc4c3)nn2)CC1 +493594,CN1CCN(c2nnc(-c3cc4ccccc4cc3)c(-c3ccncc3)c2)CC1,382.20262,[M+H]+,20.0,val,CN1CCN(c2cc(-c3ccncc3)c(-c3ccc4ccccc4c3)nn2)CC1 +493595,CN1CCN(c2nnc(-c3cc4ccccc4cc3)c(-c3ccncc3)c2)CC1,382.20262,[M+H]+,45.0,val,CN1CCN(c2cc(-c3ccncc3)c(-c3ccc4ccccc4c3)nn2)CC1 +493596,CN1CCN(c2nnc(-c3cc4ccccc4cc3)c(-c3ccncc3)c2)CC1,382.20262,[M+H]+,60.0,val,CN1CCN(c2cc(-c3ccncc3)c(-c3ccc4ccccc4c3)nn2)CC1 +493597,CN1CCN(c2nnc(-c3cc4ccccc4cc3)c(-c3ccncc3)c2)CC1,382.20262,[M+H]+,20.0,val,CN1CCN(c2cc(-c3ccncc3)c(-c3ccc4ccccc4c3)nn2)CC1 +493598,CN1CCN(c2nnc(-c3cc4ccccc4cc3)c(-c3ccncc3)c2)CC1,382.20262,[M+H]+,45.0,val,CN1CCN(c2cc(-c3ccncc3)c(-c3ccc4ccccc4c3)nn2)CC1 +493599,CNC(=O)NC(=O)CSc1nnc(-c2nn(-c3ccccc3)c3c2CCc2ccccc2-3)n1C,472.15612,[M-H]-,20.0,val,CNC(=O)NC(=O)CSc1nnc(-c2nn(-c3ccccc3)c3c2CCc2ccccc2-3)n1C +493600,CNC(=O)NC(=O)CSc1nnc(-c2nn(-c3ccccc3)c3c2CCc2ccccc2-3)n1C,474.17067,[M+H]+,20.0,val,CNC(=O)NC(=O)CSc1nnc(-c2nn(-c3ccccc3)c3c2CCc2ccccc2-3)n1C +493601,CNC(=O)NC(=O)CSc1nnc(-c2nn(-c3ccccc3)c3c2CCc2ccccc2-3)n1C,474.17067,[M+H]+,20.0,val,CNC(=O)NC(=O)CSc1nnc(-c2nn(-c3ccccc3)c3c2CCc2ccccc2-3)n1C +493602,CNC(=O)NC(=O)CSc1nnc(-c2nn(-c3ccccc3)c3c2CCc2ccccc2-3)n1C,474.17067,[M+H]+,60.0,val,CNC(=O)NC(=O)CSc1nnc(-c2nn(-c3ccccc3)c3c2CCc2ccccc2-3)n1C +493603,CNC(=O)NC(=O)CSc1nnc(-c2nn(-c3ccccc3)c3c2CCc2ccccc2-3)n1C,474.17067,[M+H]+,15.0,val,CNC(=O)NC(=O)CSc1nnc(-c2nn(-c3ccccc3)c3c2CCc2ccccc2-3)n1C +493604,CNC(=O)NC(=O)CSc1nnc(-c2nn(-c3ccccc3)c3c2CCc2ccccc2-3)n1C,474.17067,[M+H]+,20.0,val,CNC(=O)NC(=O)CSc1nnc(-c2nn(-c3ccccc3)c3c2CCc2ccccc2-3)n1C +493605,CNC(=O)NC(=O)CSc1nnc(-c2nn(-c3ccccc3)c3c2CCc2ccccc2-3)n1C,474.17067,[M+H]+,60.0,val,CNC(=O)NC(=O)CSc1nnc(-c2nn(-c3ccccc3)c3c2CCc2ccccc2-3)n1C +493606,CNC(=O)NC(=O)CSc1nnc(-c2nn(-c3ccccc3)c3c2CCc2ccccc2-3)n1C,474.17067,[M+H]+,15.0,val,CNC(=O)NC(=O)CSc1nnc(-c2nn(-c3ccccc3)c3c2CCc2ccccc2-3)n1C +493607,CNC(=O)NC(=O)CSc1nnc(-c2nn(-c3ccccc3)c3c2CCc2ccccc2-3)n1C,474.17067,[M+H]+,20.0,val,CNC(=O)NC(=O)CSc1nnc(-c2nn(-c3ccccc3)c3c2CCc2ccccc2-3)n1C +493608,CO[C@@H](Cc1c2sccc2c(OCCc2c(C)oc(-c3ccccc3)n2)cc1)C(=O)O,436.12242,[M-H]-,20.0,val,CO[C@@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)c2ccsc12)C(=O)O +493609,CO[C@@H](Cc1c2sccc2c(OCCc2c(C)oc(-c3ccccc3)n2)cc1)C(=O)O,436.12242,[M-H]-,20.0,val,CO[C@@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)c2ccsc12)C(=O)O +493610,CO[C@@H](Cc1c2sccc2c(OCCc2c(C)oc(-c3ccccc3)n2)cc1)C(=O)O,436.12242,[M-H]-,60.0,val,CO[C@@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)c2ccsc12)C(=O)O +493611,CO[C@@H](Cc1c2sccc2c(OCCc2c(C)oc(-c3ccccc3)n2)cc1)C(=O)O,436.12242,[M-H]-,30.0,val,CO[C@@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)c2ccsc12)C(=O)O +493612,CO[C@@H](Cc1c2sccc2c(OCCc2c(C)oc(-c3ccccc3)n2)cc1)C(=O)O,436.12242,[M-H]-,20.0,val,CO[C@@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)c2ccsc12)C(=O)O +493613,CO[C@@H](Cc1c2sccc2c(OCCc2c(C)oc(-c3ccccc3)n2)cc1)C(=O)O,438.13697,[M+H]+,20.0,val,CO[C@@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)c2ccsc12)C(=O)O +493614,CO[C@@H](Cc1c2sccc2c(OCCc2c(C)oc(-c3ccccc3)n2)cc1)C(=O)O,438.13697,[M+H]+,20.0,val,CO[C@@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)c2ccsc12)C(=O)O +493615,CO[C@@H](Cc1c2sccc2c(OCCc2c(C)oc(-c3ccccc3)n2)cc1)C(=O)O,438.13697,[M+H]+,60.0,val,CO[C@@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)c2ccsc12)C(=O)O +493616,CO[C@@H](Cc1c2sccc2c(OCCc2c(C)oc(-c3ccccc3)n2)cc1)C(=O)O,438.13697,[M+H]+,20.0,val,CO[C@@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)c2ccsc12)C(=O)O +493617,CO[C@@H](Cc1c2sccc2c(OCCc2c(C)oc(-c3ccccc3)n2)cc1)C(=O)O,438.13697,[M+H]+,45.0,val,CO[C@@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)c2ccsc12)C(=O)O +493618,CO[C@@H](Cc1c2sccc2c(OCCc2c(C)oc(-c3ccccc3)n2)cc1)C(=O)O,438.13697,[M+H]+,60.0,val,CO[C@@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)c2ccsc12)C(=O)O +493619,CO[C@@H](Cc1c2sccc2c(OCCc2c(C)oc(-c3ccccc3)n2)cc1)C(=O)O,438.13697,[M+H]+,20.0,val,CO[C@@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)c2ccsc12)C(=O)O +493620,CO[C@@H](Cc1c2sccc2c(OCCc2c(C)oc(-c3ccccc3)n2)cc1)C(=O)O,438.13697,[M+H]+,45.0,val,CO[C@@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)c2ccsc12)C(=O)O +493621,Cc1cc(-c2nc(CN3CCNCC3)no2)cc2c1C(=O)N(Cc1ccc(OC(F)(F)F)cc1)C2,488.1904,[M+H]+,20.0,val,Cc1cc(-c2nc(CN3CCNCC3)no2)cc2c1C(=O)N(Cc1ccc(OC(F)(F)F)cc1)C2 +493622,Cc1cc(-c2nc(CN3CCNCC3)no2)cc2c1C(=O)N(Cc1ccc(OC(F)(F)F)cc1)C2,488.1904,[M+H]+,20.0,val,Cc1cc(-c2nc(CN3CCNCC3)no2)cc2c1C(=O)N(Cc1ccc(OC(F)(F)F)cc1)C2 +493623,Cc1cc(-c2nc(CN3CCNCC3)no2)cc2c1C(=O)N(Cc1ccc(OC(F)(F)F)cc1)C2,488.1904,[M+H]+,60.0,val,Cc1cc(-c2nc(CN3CCNCC3)no2)cc2c1C(=O)N(Cc1ccc(OC(F)(F)F)cc1)C2 +493624,Cc1cc(-c2nc(CN3CCNCC3)no2)cc2c1C(=O)N(Cc1ccc(OC(F)(F)F)cc1)C2,488.1904,[M+H]+,30.0,val,Cc1cc(-c2nc(CN3CCNCC3)no2)cc2c1C(=O)N(Cc1ccc(OC(F)(F)F)cc1)C2 +493625,Cc1cc(-c2nc(CN3CCNCC3)no2)cc2c1C(=O)N(Cc1ccc(OC(F)(F)F)cc1)C2,488.1904,[M+H]+,20.0,val,Cc1cc(-c2nc(CN3CCNCC3)no2)cc2c1C(=O)N(Cc1ccc(OC(F)(F)F)cc1)C2 +493626,Cc1cc(-c2nc(CN3CCNCC3)no2)cc2c1C(=O)N(Cc1ccc(OC(F)(F)F)cc1)C2,488.1904,[M+H]+,60.0,val,Cc1cc(-c2nc(CN3CCNCC3)no2)cc2c1C(=O)N(Cc1ccc(OC(F)(F)F)cc1)C2 +493627,Cc1cc(-c2nc(CN3CCNCC3)no2)cc2c1C(=O)N(Cc1ccc(OC(F)(F)F)cc1)C2,488.1904,[M+H]+,30.0,val,Cc1cc(-c2nc(CN3CCNCC3)no2)cc2c1C(=O)N(Cc1ccc(OC(F)(F)F)cc1)C2 +493628,Cc1cc(-c2nc(CN3CCNCC3)no2)cc2c1C(=O)N(Cc1ccc(OC(F)(F)F)cc1)C2,488.1904,[M+H]+,20.0,val,Cc1cc(-c2nc(CN3CCNCC3)no2)cc2c1C(=O)N(Cc1ccc(OC(F)(F)F)cc1)C2 +493629,Cc1cc(-c2nc(CN3CCNCC3)no2)cc2c1C(=O)N(Cc1ccc(OC(F)(F)F)cc1)C2,488.1904,[M+H]+,20.0,val,Cc1cc(-c2nc(CN3CCNCC3)no2)cc2c1C(=O)N(Cc1ccc(OC(F)(F)F)cc1)C2 +493630,Cc1cc(-c2nc(CN3CCNCC3)no2)cc2c1C(=O)N(Cc1ccc(OC(F)(F)F)cc1)C2,488.1904,[M+H]+,20.0,val,Cc1cc(-c2nc(CN3CCNCC3)no2)cc2c1C(=O)N(Cc1ccc(OC(F)(F)F)cc1)C2 +493631,Cc1cc(-c2nc(CN3CCNCC3)no2)cc2c1C(=O)N(Cc1ccc(OC(F)(F)F)cc1)C2,488.1904,[M+H]+,60.0,val,Cc1cc(-c2nc(CN3CCNCC3)no2)cc2c1C(=O)N(Cc1ccc(OC(F)(F)F)cc1)C2 +493632,Cc1cc(-c2nc(CN3CCNCC3)no2)cc2c1C(=O)N(Cc1ccc(OC(F)(F)F)cc1)C2,488.1904,[M+H]+,30.0,val,Cc1cc(-c2nc(CN3CCNCC3)no2)cc2c1C(=O)N(Cc1ccc(OC(F)(F)F)cc1)C2 +493633,Cc1cc(-c2nc(CN3CCNCC3)no2)cc2c1C(=O)N(Cc1ccc(OC(F)(F)F)cc1)C2,488.1904,[M+H]+,20.0,val,Cc1cc(-c2nc(CN3CCNCC3)no2)cc2c1C(=O)N(Cc1ccc(OC(F)(F)F)cc1)C2 +493634,Cc1cc(-c2nc(CN3CCNCC3)no2)cc2c1C(=O)N(Cc1ccc(OC(F)(F)F)cc1)C2,488.1904,[M+H]+,60.0,val,Cc1cc(-c2nc(CN3CCNCC3)no2)cc2c1C(=O)N(Cc1ccc(OC(F)(F)F)cc1)C2 +493635,Cc1cc(-c2nc(CN3CCNCC3)no2)cc2c1C(=O)N(Cc1ccc(OC(F)(F)F)cc1)C2,488.1904,[M+H]+,30.0,val,Cc1cc(-c2nc(CN3CCNCC3)no2)cc2c1C(=O)N(Cc1ccc(OC(F)(F)F)cc1)C2 +493636,Cc1cc(-c2nc(CN3CCNCC3)no2)cc2c1C(=O)N(Cc1ccc(OC(F)(F)F)cc1)C2,488.1904,[M+H]+,20.0,val,Cc1cc(-c2nc(CN3CCNCC3)no2)cc2c1C(=O)N(Cc1ccc(OC(F)(F)F)cc1)C2 +493637,O=C(CCc1nc2c(cccn2)[nH]1)N(Cc1ccccc1)CC(O)c1ccccc1,399.18265,[M-H]-,20.0,val,O=C(CCc1nc2ncccc2[nH]1)N(Cc1ccccc1)CC(O)c1ccccc1 +493638,O=C(CCc1nc2c(cccn2)[nH]1)N(Cc1ccccc1)CC(O)c1ccccc1,399.18265,[M-H]-,20.0,val,O=C(CCc1nc2ncccc2[nH]1)N(Cc1ccccc1)CC(O)c1ccccc1 +493639,O=C(CCc1nc2c(cccn2)[nH]1)N(Cc1ccccc1)CC(O)c1ccccc1,399.18265,[M-H]-,60.0,val,O=C(CCc1nc2ncccc2[nH]1)N(Cc1ccccc1)CC(O)c1ccccc1 +493640,O=C(CCc1nc2c(cccn2)[nH]1)N(Cc1ccccc1)CC(O)c1ccccc1,399.18265,[M-H]-,30.0,val,O=C(CCc1nc2ncccc2[nH]1)N(Cc1ccccc1)CC(O)c1ccccc1 +493641,O=C(CCc1nc2c(cccn2)[nH]1)N(Cc1ccccc1)CC(O)c1ccccc1,399.18265,[M-H]-,20.0,val,O=C(CCc1nc2ncccc2[nH]1)N(Cc1ccccc1)CC(O)c1ccccc1 +493642,O=C(CCc1nc2c(cccn2)[nH]1)N(Cc1ccccc1)CC(O)c1ccccc1,399.18265,[M-H]-,60.0,val,O=C(CCc1nc2ncccc2[nH]1)N(Cc1ccccc1)CC(O)c1ccccc1 +493643,O=C(CCc1nc2c(cccn2)[nH]1)N(Cc1ccccc1)CC(O)c1ccccc1,399.18265,[M-H]-,30.0,val,O=C(CCc1nc2ncccc2[nH]1)N(Cc1ccccc1)CC(O)c1ccccc1 +493644,O=C(CCc1nc2c(cccn2)[nH]1)N(Cc1ccccc1)CC(O)c1ccccc1,399.18265,[M-H]-,20.0,val,O=C(CCc1nc2ncccc2[nH]1)N(Cc1ccccc1)CC(O)c1ccccc1 +493645,O=C(CCc1nc2c(cccn2)[nH]1)N(Cc1ccccc1)CC(O)c1ccccc1,435.15933,[M+Cl]-,20.0,val,O=C(CCc1nc2ncccc2[nH]1)N(Cc1ccccc1)CC(O)c1ccccc1 +493646,O=C(CCc1nc2c(cccn2)[nH]1)N(Cc1ccccc1)CC(O)c1ccccc1,435.15933,[M+Cl]-,20.0,val,O=C(CCc1nc2ncccc2[nH]1)N(Cc1ccccc1)CC(O)c1ccccc1 +493647,O=C(CCc1nc2c(cccn2)[nH]1)N(Cc1ccccc1)CC(O)c1ccccc1,435.15933,[M+Cl]-,60.0,val,O=C(CCc1nc2ncccc2[nH]1)N(Cc1ccccc1)CC(O)c1ccccc1 +493648,O=C(CCc1nc2c(cccn2)[nH]1)N(Cc1ccccc1)CC(O)c1ccccc1,435.15933,[M+Cl]-,15.0,val,O=C(CCc1nc2ncccc2[nH]1)N(Cc1ccccc1)CC(O)c1ccccc1 +493649,O=C(CCc1nc2c(cccn2)[nH]1)N(Cc1ccccc1)CC(O)c1ccccc1,435.15933,[M+Cl]-,20.0,val,O=C(CCc1nc2ncccc2[nH]1)N(Cc1ccccc1)CC(O)c1ccccc1 +493650,O=C(CCc1nc2c(cccn2)[nH]1)N(Cc1ccccc1)CC(O)c1ccccc1,383.18664,[M+H-H2O]+,20.0,val,O=C(CCc1nc2ncccc2[nH]1)N(Cc1ccccc1)CC(O)c1ccccc1 +493651,O=C(CCc1nc2c(cccn2)[nH]1)N(Cc1ccccc1)CC(O)c1ccccc1,383.18664,[M+H-H2O]+,20.0,val,O=C(CCc1nc2ncccc2[nH]1)N(Cc1ccccc1)CC(O)c1ccccc1 +493652,O=C(CCc1nc2c(cccn2)[nH]1)N(Cc1ccccc1)CC(O)c1ccccc1,383.18664,[M+H-H2O]+,60.0,val,O=C(CCc1nc2ncccc2[nH]1)N(Cc1ccccc1)CC(O)c1ccccc1 +493653,O=C(CCc1nc2c(cccn2)[nH]1)N(Cc1ccccc1)CC(O)c1ccccc1,383.18664,[M+H-H2O]+,30.0,val,O=C(CCc1nc2ncccc2[nH]1)N(Cc1ccccc1)CC(O)c1ccccc1 +493654,O=C(CCc1nc2c(cccn2)[nH]1)N(Cc1ccccc1)CC(O)c1ccccc1,383.18664,[M+H-H2O]+,20.0,val,O=C(CCc1nc2ncccc2[nH]1)N(Cc1ccccc1)CC(O)c1ccccc1 +493655,O=C(CCc1nc2c(cccn2)[nH]1)N(Cc1ccccc1)CC(O)c1ccccc1,401.1972,[M+H]+,20.0,val,O=C(CCc1nc2ncccc2[nH]1)N(Cc1ccccc1)CC(O)c1ccccc1 +493656,O=C(CCc1nc2c(cccn2)[nH]1)N(Cc1ccccc1)CC(O)c1ccccc1,401.1972,[M+H]+,20.0,val,O=C(CCc1nc2ncccc2[nH]1)N(Cc1ccccc1)CC(O)c1ccccc1 +493657,O=C(CCc1nc2c(cccn2)[nH]1)N(Cc1ccccc1)CC(O)c1ccccc1,401.1972,[M+H]+,60.0,val,O=C(CCc1nc2ncccc2[nH]1)N(Cc1ccccc1)CC(O)c1ccccc1 +493658,O=C(CCc1nc2c(cccn2)[nH]1)N(Cc1ccccc1)CC(O)c1ccccc1,401.1972,[M+H]+,30.0,val,O=C(CCc1nc2ncccc2[nH]1)N(Cc1ccccc1)CC(O)c1ccccc1 +493659,O=C(CCc1nc2c(cccn2)[nH]1)N(Cc1ccccc1)CC(O)c1ccccc1,401.1972,[M+H]+,20.0,val,O=C(CCc1nc2ncccc2[nH]1)N(Cc1ccccc1)CC(O)c1ccccc1 +493660,O=C(CCc1nc2c(cccn2)[nH]1)N(Cc1ccccc1)CC(O)c1ccccc1,401.1972,[M+H]+,60.0,val,O=C(CCc1nc2ncccc2[nH]1)N(Cc1ccccc1)CC(O)c1ccccc1 +493661,O=C(CCc1nc2c(cccn2)[nH]1)N(Cc1ccccc1)CC(O)c1ccccc1,401.1972,[M+H]+,30.0,val,O=C(CCc1nc2ncccc2[nH]1)N(Cc1ccccc1)CC(O)c1ccccc1 +493662,O=C(CCc1nc2c(cccn2)[nH]1)N(Cc1ccccc1)CC(O)c1ccccc1,401.1972,[M+H]+,20.0,val,O=C(CCc1nc2ncccc2[nH]1)N(Cc1ccccc1)CC(O)c1ccccc1 +493663,Cc1c2c(n[nH]1)OC(N)=C(C#N)C2(c1cc(CO)cc(-c2ccccc2)c1)C(C)C,399.18265,[M-H]-,20.0,val,Cc1[nH]nc2c1C(c1cc(CO)cc(-c3ccccc3)c1)(C(C)C)C(C#N)=C(N)O2 +493664,Cc1c2c(n[nH]1)OC(N)=C(C#N)C2(c1cc(CO)cc(-c2ccccc2)c1)C(C)C,399.18265,[M-H]-,20.0,val,Cc1[nH]nc2c1C(c1cc(CO)cc(-c3ccccc3)c1)(C(C)C)C(C#N)=C(N)O2 +493665,Cc1c2c(n[nH]1)OC(N)=C(C#N)C2(c1cc(CO)cc(-c2ccccc2)c1)C(C)C,399.18265,[M-H]-,60.0,val,Cc1[nH]nc2c1C(c1cc(CO)cc(-c3ccccc3)c1)(C(C)C)C(C#N)=C(N)O2 +493666,Cc1c2c(n[nH]1)OC(N)=C(C#N)C2(c1cc(CO)cc(-c2ccccc2)c1)C(C)C,399.18265,[M-H]-,30.0,val,Cc1[nH]nc2c1C(c1cc(CO)cc(-c3ccccc3)c1)(C(C)C)C(C#N)=C(N)O2 +493667,Cc1c2c(n[nH]1)OC(N)=C(C#N)C2(c1cc(CO)cc(-c2ccccc2)c1)C(C)C,399.18265,[M-H]-,20.0,val,Cc1[nH]nc2c1C(c1cc(CO)cc(-c3ccccc3)c1)(C(C)C)C(C#N)=C(N)O2 +493668,Cc1c2c(n[nH]1)OC(N)=C(C#N)C2(c1cc(CO)cc(-c2ccccc2)c1)C(C)C,399.18265,[M-H]-,60.0,val,Cc1[nH]nc2c1C(c1cc(CO)cc(-c3ccccc3)c1)(C(C)C)C(C#N)=C(N)O2 +493669,Cc1c2c(n[nH]1)OC(N)=C(C#N)C2(c1cc(CO)cc(-c2ccccc2)c1)C(C)C,399.18265,[M-H]-,30.0,val,Cc1[nH]nc2c1C(c1cc(CO)cc(-c3ccccc3)c1)(C(C)C)C(C#N)=C(N)O2 +493670,Cc1c2c(n[nH]1)OC(N)=C(C#N)C2(c1cc(CO)cc(-c2ccccc2)c1)C(C)C,399.18265,[M-H]-,20.0,val,Cc1[nH]nc2c1C(c1cc(CO)cc(-c3ccccc3)c1)(C(C)C)C(C#N)=C(N)O2 +493671,Cc1c2c(n[nH]1)OC(N)=C(C#N)C2(c1cc(CO)cc(-c2ccccc2)c1)C(C)C,445.18813,[M+FA]-,20.0,val,Cc1[nH]nc2c1C(c1cc(CO)cc(-c3ccccc3)c1)(C(C)C)C(C#N)=C(N)O2 +493672,Cc1c2c(n[nH]1)OC(N)=C(C#N)C2(c1cc(CO)cc(-c2ccccc2)c1)C(C)C,445.18813,[M+FA]-,20.0,val,Cc1[nH]nc2c1C(c1cc(CO)cc(-c3ccccc3)c1)(C(C)C)C(C#N)=C(N)O2 +493673,Cc1c2c(n[nH]1)OC(N)=C(C#N)C2(c1cc(CO)cc(-c2ccccc2)c1)C(C)C,445.18813,[M+FA]-,60.0,val,Cc1[nH]nc2c1C(c1cc(CO)cc(-c3ccccc3)c1)(C(C)C)C(C#N)=C(N)O2 +493674,Cc1c2c(n[nH]1)OC(N)=C(C#N)C2(c1cc(CO)cc(-c2ccccc2)c1)C(C)C,445.18813,[M+FA]-,15.0,val,Cc1[nH]nc2c1C(c1cc(CO)cc(-c3ccccc3)c1)(C(C)C)C(C#N)=C(N)O2 +493675,Cc1c2c(n[nH]1)OC(N)=C(C#N)C2(c1cc(CO)cc(-c2ccccc2)c1)C(C)C,445.18813,[M+FA]-,20.0,val,Cc1[nH]nc2c1C(c1cc(CO)cc(-c3ccccc3)c1)(C(C)C)C(C#N)=C(N)O2 +493676,Cc1c2c(n[nH]1)OC(N)=C(C#N)[C@]2(c1cc(CO)cc(-c2ccccc2)c1)C(C)C,399.18265,[M-H]-,20.0,val,Cc1[nH]nc2c1[C@@](c1cc(CO)cc(-c3ccccc3)c1)(C(C)C)C(C#N)=C(N)O2 +493677,Cc1c2c(n[nH]1)OC(N)=C(C#N)[C@]2(c1cc(CO)cc(-c2ccccc2)c1)C(C)C,399.18265,[M-H]-,20.0,val,Cc1[nH]nc2c1[C@@](c1cc(CO)cc(-c3ccccc3)c1)(C(C)C)C(C#N)=C(N)O2 +493678,Cc1c2c(n[nH]1)OC(N)=C(C#N)[C@]2(c1cc(CO)cc(-c2ccccc2)c1)C(C)C,399.18265,[M-H]-,60.0,val,Cc1[nH]nc2c1[C@@](c1cc(CO)cc(-c3ccccc3)c1)(C(C)C)C(C#N)=C(N)O2 +493679,Cc1c2c(n[nH]1)OC(N)=C(C#N)[C@]2(c1cc(CO)cc(-c2ccccc2)c1)C(C)C,399.18265,[M-H]-,30.0,val,Cc1[nH]nc2c1[C@@](c1cc(CO)cc(-c3ccccc3)c1)(C(C)C)C(C#N)=C(N)O2 +493680,Cc1c2c(n[nH]1)OC(N)=C(C#N)[C@]2(c1cc(CO)cc(-c2ccccc2)c1)C(C)C,399.18265,[M-H]-,20.0,val,Cc1[nH]nc2c1[C@@](c1cc(CO)cc(-c3ccccc3)c1)(C(C)C)C(C#N)=C(N)O2 +493681,Cc1c2c(n[nH]1)OC(N)=C(C#N)[C@]2(c1cc(CO)cc(-c2ccccc2)c1)C(C)C,445.18813,[M+FA]-,20.0,val,Cc1[nH]nc2c1[C@@](c1cc(CO)cc(-c3ccccc3)c1)(C(C)C)C(C#N)=C(N)O2 +493682,Cc1c2c(n[nH]1)OC(N)=C(C#N)[C@]2(c1cc(CO)cc(-c2ccccc2)c1)C(C)C,445.18813,[M+FA]-,20.0,val,Cc1[nH]nc2c1[C@@](c1cc(CO)cc(-c3ccccc3)c1)(C(C)C)C(C#N)=C(N)O2 +493683,Cc1c2c(n[nH]1)OC(N)=C(C#N)[C@]2(c1cc(CO)cc(-c2ccccc2)c1)C(C)C,445.18813,[M+FA]-,60.0,val,Cc1[nH]nc2c1[C@@](c1cc(CO)cc(-c3ccccc3)c1)(C(C)C)C(C#N)=C(N)O2 +493684,Cc1c2c(n[nH]1)OC(N)=C(C#N)[C@]2(c1cc(CO)cc(-c2ccccc2)c1)C(C)C,445.18813,[M+FA]-,15.0,val,Cc1[nH]nc2c1[C@@](c1cc(CO)cc(-c3ccccc3)c1)(C(C)C)C(C#N)=C(N)O2 +493685,Cc1c2c(n[nH]1)OC(N)=C(C#N)[C@]2(c1cc(CO)cc(-c2ccccc2)c1)C(C)C,445.18813,[M+FA]-,20.0,val,Cc1[nH]nc2c1[C@@](c1cc(CO)cc(-c3ccccc3)c1)(C(C)C)C(C#N)=C(N)O2 +493686,Cc1c2c(n[nH]1)OC(N)=C(C#N)C2(c1cc(CO)cc(-c2ccccc2)c1)C(C)C,401.1972,[M+H]+,20.0,val,Cc1[nH]nc2c1C(c1cc(CO)cc(-c3ccccc3)c1)(C(C)C)C(C#N)=C(N)O2 +493687,Cc1c2c(n[nH]1)OC(N)=C(C#N)C2(c1cc(CO)cc(-c2ccccc2)c1)C(C)C,401.1972,[M+H]+,20.0,val,Cc1[nH]nc2c1C(c1cc(CO)cc(-c3ccccc3)c1)(C(C)C)C(C#N)=C(N)O2 +493688,Cc1c2c(n[nH]1)OC(N)=C(C#N)C2(c1cc(CO)cc(-c2ccccc2)c1)C(C)C,401.1972,[M+H]+,60.0,val,Cc1[nH]nc2c1C(c1cc(CO)cc(-c3ccccc3)c1)(C(C)C)C(C#N)=C(N)O2 +493689,Cc1c2c(n[nH]1)OC(N)=C(C#N)C2(c1cc(CO)cc(-c2ccccc2)c1)C(C)C,401.1972,[M+H]+,30.0,val,Cc1[nH]nc2c1C(c1cc(CO)cc(-c3ccccc3)c1)(C(C)C)C(C#N)=C(N)O2 +493690,Cc1c2c(n[nH]1)OC(N)=C(C#N)C2(c1cc(CO)cc(-c2ccccc2)c1)C(C)C,401.1972,[M+H]+,20.0,val,Cc1[nH]nc2c1C(c1cc(CO)cc(-c3ccccc3)c1)(C(C)C)C(C#N)=C(N)O2 +493691,Cc1c2c(n[nH]1)OC(N)=C(C#N)C2(c1cc(CO)cc(-c2ccccc2)c1)C(C)C,401.1972,[M+H]+,60.0,val,Cc1[nH]nc2c1C(c1cc(CO)cc(-c3ccccc3)c1)(C(C)C)C(C#N)=C(N)O2 +493692,Cc1c2c(n[nH]1)OC(N)=C(C#N)C2(c1cc(CO)cc(-c2ccccc2)c1)C(C)C,401.1972,[M+H]+,30.0,val,Cc1[nH]nc2c1C(c1cc(CO)cc(-c3ccccc3)c1)(C(C)C)C(C#N)=C(N)O2 +493693,Cc1c2c(n[nH]1)OC(N)=C(C#N)C2(c1cc(CO)cc(-c2ccccc2)c1)C(C)C,401.1972,[M+H]+,20.0,val,Cc1[nH]nc2c1C(c1cc(CO)cc(-c3ccccc3)c1)(C(C)C)C(C#N)=C(N)O2 +493694,Cc1c2c(n[nH]1)OC(N)=C(C#N)[C@]2(c1cc(CO)cc(-c2ccccc2)c1)C(C)C,401.1972,[M+H]+,20.0,val,Cc1[nH]nc2c1[C@@](c1cc(CO)cc(-c3ccccc3)c1)(C(C)C)C(C#N)=C(N)O2 +493695,Cc1c2c(n[nH]1)OC(N)=C(C#N)[C@]2(c1cc(CO)cc(-c2ccccc2)c1)C(C)C,401.1972,[M+H]+,20.0,val,Cc1[nH]nc2c1[C@@](c1cc(CO)cc(-c3ccccc3)c1)(C(C)C)C(C#N)=C(N)O2 +493696,Cc1c2c(n[nH]1)OC(N)=C(C#N)[C@]2(c1cc(CO)cc(-c2ccccc2)c1)C(C)C,401.1972,[M+H]+,60.0,val,Cc1[nH]nc2c1[C@@](c1cc(CO)cc(-c3ccccc3)c1)(C(C)C)C(C#N)=C(N)O2 +493697,Cc1c2c(n[nH]1)OC(N)=C(C#N)[C@]2(c1cc(CO)cc(-c2ccccc2)c1)C(C)C,401.1972,[M+H]+,30.0,val,Cc1[nH]nc2c1[C@@](c1cc(CO)cc(-c3ccccc3)c1)(C(C)C)C(C#N)=C(N)O2 +493698,Cc1c2c(n[nH]1)OC(N)=C(C#N)[C@]2(c1cc(CO)cc(-c2ccccc2)c1)C(C)C,401.1972,[M+H]+,20.0,val,Cc1[nH]nc2c1[C@@](c1cc(CO)cc(-c3ccccc3)c1)(C(C)C)C(C#N)=C(N)O2 +493699,Cc1c(-c2ccc(O)cc2)c(=O)n2[nH]c(-c3ccccc3)c(N3CCCCC3)c2n1,401.1972,[M+H]+,20.0,val,Cc1nc2c(N3CCCCC3)c(-c3ccccc3)[nH]n2c(=O)c1-c1ccc(O)cc1 +493700,Cc1c(-c2ccc(O)cc2)c(=O)n2[nH]c(-c3ccccc3)c(N3CCCCC3)c2n1,401.1972,[M+H]+,20.0,val,Cc1nc2c(N3CCCCC3)c(-c3ccccc3)[nH]n2c(=O)c1-c1ccc(O)cc1 +493701,Cc1c(-c2ccc(O)cc2)c(=O)n2[nH]c(-c3ccccc3)c(N3CCCCC3)c2n1,401.1972,[M+H]+,60.0,val,Cc1nc2c(N3CCCCC3)c(-c3ccccc3)[nH]n2c(=O)c1-c1ccc(O)cc1 +493702,Cc1c(-c2ccc(O)cc2)c(=O)n2[nH]c(-c3ccccc3)c(N3CCCCC3)c2n1,401.1972,[M+H]+,20.0,val,Cc1nc2c(N3CCCCC3)c(-c3ccccc3)[nH]n2c(=O)c1-c1ccc(O)cc1 +493703,Cc1c(-c2ccc(O)cc2)c(=O)n2[nH]c(-c3ccccc3)c(N3CCCCC3)c2n1,401.1972,[M+H]+,45.0,val,Cc1nc2c(N3CCCCC3)c(-c3ccccc3)[nH]n2c(=O)c1-c1ccc(O)cc1 +493704,CCOc1ccc(Nc2nc3ccccc3nc2Nc2ccc(OCC)cc2)cc1,399.18265,[M-H]-,20.0,val,CCOc1ccc(Nc2nc3ccccc3nc2Nc2ccc(OCC)cc2)cc1 +493705,CCOc1ccc(Nc2nc3ccccc3nc2Nc2ccc(OCC)cc2)cc1,399.18265,[M-H]-,20.0,val,CCOc1ccc(Nc2nc3ccccc3nc2Nc2ccc(OCC)cc2)cc1 +493706,CCOc1ccc(Nc2nc3ccccc3nc2Nc2ccc(OCC)cc2)cc1,399.18265,[M-H]-,60.0,val,CCOc1ccc(Nc2nc3ccccc3nc2Nc2ccc(OCC)cc2)cc1 +493707,CCOc1ccc(Nc2nc3ccccc3nc2Nc2ccc(OCC)cc2)cc1,399.18265,[M-H]-,30.0,val,CCOc1ccc(Nc2nc3ccccc3nc2Nc2ccc(OCC)cc2)cc1 +493708,CCOc1ccc(Nc2nc3ccccc3nc2Nc2ccc(OCC)cc2)cc1,399.18265,[M-H]-,20.0,val,CCOc1ccc(Nc2nc3ccccc3nc2Nc2ccc(OCC)cc2)cc1 +493709,CCOc1ccc(Nc2nc3ccccc3nc2Nc2ccc(OCC)cc2)cc1,401.1972,[M+H]+,20.0,val,CCOc1ccc(Nc2nc3ccccc3nc2Nc2ccc(OCC)cc2)cc1 +493710,CCOc1ccc(Nc2nc3ccccc3nc2Nc2ccc(OCC)cc2)cc1,401.1972,[M+H]+,20.0,val,CCOc1ccc(Nc2nc3ccccc3nc2Nc2ccc(OCC)cc2)cc1 +493711,CCOc1ccc(Nc2nc3ccccc3nc2Nc2ccc(OCC)cc2)cc1,401.1972,[M+H]+,60.0,val,CCOc1ccc(Nc2nc3ccccc3nc2Nc2ccc(OCC)cc2)cc1 +493712,CCOc1ccc(Nc2nc3ccccc3nc2Nc2ccc(OCC)cc2)cc1,401.1972,[M+H]+,20.0,val,CCOc1ccc(Nc2nc3ccccc3nc2Nc2ccc(OCC)cc2)cc1 +493713,CCOc1ccc(Nc2nc3ccccc3nc2Nc2ccc(OCC)cc2)cc1,401.1972,[M+H]+,60.0,val,CCOc1ccc(Nc2nc3ccccc3nc2Nc2ccc(OCC)cc2)cc1 +493714,Cc1ccc(-n2[nH]c3c(cnc4ccc(C(=O)NC5CCCCC5)cc43)c2=O)cc1,399.18265,[M-H]-,20.0,val,Cc1ccc(-n2[nH]c3c(cnc4ccc(C(=O)NC5CCCCC5)cc43)c2=O)cc1 +493715,Cc1ccc(-n2[nH]c3c(cnc4ccc(C(=O)NC5CCCCC5)cc43)c2=O)cc1,399.18265,[M-H]-,20.0,val,Cc1ccc(-n2[nH]c3c(cnc4ccc(C(=O)NC5CCCCC5)cc43)c2=O)cc1 +493716,Cc1ccc(-n2[nH]c3c(cnc4ccc(C(=O)NC5CCCCC5)cc43)c2=O)cc1,399.18265,[M-H]-,75.0,val,Cc1ccc(-n2[nH]c3c(cnc4ccc(C(=O)NC5CCCCC5)cc43)c2=O)cc1 +493717,Cc1ccc(-n2[nH]c3c(cnc4ccc(C(=O)NC5CCCCC5)cc43)c2=O)cc1,399.18265,[M-H]-,60.0,val,Cc1ccc(-n2[nH]c3c(cnc4ccc(C(=O)NC5CCCCC5)cc43)c2=O)cc1 +493718,Cc1ccc(-n2[nH]c3c(cnc4ccc(C(=O)NC5CCCCC5)cc43)c2=O)cc1,399.18265,[M-H]-,20.0,val,Cc1ccc(-n2[nH]c3c(cnc4ccc(C(=O)NC5CCCCC5)cc43)c2=O)cc1 +493719,Cc1ccc(-n2[nH]c3c(cnc4ccc(C(=O)NC5CCCCC5)cc43)c2=O)cc1,399.18265,[M-H]-,60.0,val,Cc1ccc(-n2[nH]c3c(cnc4ccc(C(=O)NC5CCCCC5)cc43)c2=O)cc1 +493720,Cc1ccc(-n2[nH]c3c(cnc4ccc(C(=O)NC5CCCCC5)cc43)c2=O)cc1,399.18265,[M-H]-,20.0,val,Cc1ccc(-n2[nH]c3c(cnc4ccc(C(=O)NC5CCCCC5)cc43)c2=O)cc1 +493721,Cc1ccc(-n2[nH]c3c(cnc4ccc(C(=O)NC5CCCCC5)cc43)c2=O)cc1,399.18265,[M-H]-,75.0,val,Cc1ccc(-n2[nH]c3c(cnc4ccc(C(=O)NC5CCCCC5)cc43)c2=O)cc1 +493722,Cc1ccc(-n2[nH]c3c(cnc4ccc(C(=O)NC5CCCCC5)cc43)c2=O)cc1,401.1972,[M+H]+,20.0,val,Cc1ccc(-n2[nH]c3c(cnc4ccc(C(=O)NC5CCCCC5)cc43)c2=O)cc1 +493723,Cc1ccc(-n2[nH]c3c(cnc4ccc(C(=O)NC5CCCCC5)cc43)c2=O)cc1,401.1972,[M+H]+,20.0,val,Cc1ccc(-n2[nH]c3c(cnc4ccc(C(=O)NC5CCCCC5)cc43)c2=O)cc1 +493724,Cc1ccc(-n2[nH]c3c(cnc4ccc(C(=O)NC5CCCCC5)cc43)c2=O)cc1,401.1972,[M+H]+,60.0,val,Cc1ccc(-n2[nH]c3c(cnc4ccc(C(=O)NC5CCCCC5)cc43)c2=O)cc1 +493725,Cc1ccc(-n2[nH]c3c(cnc4ccc(C(=O)NC5CCCCC5)cc43)c2=O)cc1,401.1972,[M+H]+,20.0,val,Cc1ccc(-n2[nH]c3c(cnc4ccc(C(=O)NC5CCCCC5)cc43)c2=O)cc1 +493726,Cc1ccc(-n2[nH]c3c(cnc4ccc(C(=O)NC5CCCCC5)cc43)c2=O)cc1,401.1972,[M+H]+,60.0,val,Cc1ccc(-n2[nH]c3c(cnc4ccc(C(=O)NC5CCCCC5)cc43)c2=O)cc1 +493727,Cc1cc(C)c2nc(N(CCCn3ccnc3)C(=O)C3COc4ccccc4O3)sc2c1,449.16419,[M+H]+,20.0,val,Cc1cc(C)c2nc(N(CCCn3ccnc3)C(=O)C3COc4ccccc4O3)sc2c1 +493728,Cc1cc(C)c2nc(N(CCCn3ccnc3)C(=O)C3COc4ccccc4O3)sc2c1,449.16419,[M+H]+,20.0,val,Cc1cc(C)c2nc(N(CCCn3ccnc3)C(=O)C3COc4ccccc4O3)sc2c1 +493729,Cc1cc(C)c2nc(N(CCCn3ccnc3)C(=O)C3COc4ccccc4O3)sc2c1,449.16419,[M+H]+,60.0,val,Cc1cc(C)c2nc(N(CCCn3ccnc3)C(=O)C3COc4ccccc4O3)sc2c1 +493730,Cc1cc(C)c2nc(N(CCCn3ccnc3)C(=O)C3COc4ccccc4O3)sc2c1,449.16419,[M+H]+,30.0,val,Cc1cc(C)c2nc(N(CCCn3ccnc3)C(=O)C3COc4ccccc4O3)sc2c1 +493731,Cc1cc(C)c2nc(N(CCCn3ccnc3)C(=O)C3COc4ccccc4O3)sc2c1,449.16419,[M+H]+,20.0,val,Cc1cc(C)c2nc(N(CCCn3ccnc3)C(=O)C3COc4ccccc4O3)sc2c1 +493732,COCCn1c(SCC(=O)N2CCCc3ccccc32)nc2c([nH]c3ccccc32)c1=O,449.16419,[M+H]+,20.0,val,COCCn1c(SCC(=O)N2CCCc3ccccc32)nc2c([nH]c3ccccc32)c1=O +493733,COCCn1c(SCC(=O)N2CCCc3ccccc32)nc2c([nH]c3ccccc32)c1=O,449.16419,[M+H]+,20.0,val,COCCn1c(SCC(=O)N2CCCc3ccccc32)nc2c([nH]c3ccccc32)c1=O +493734,COCCn1c(SCC(=O)N2CCCc3ccccc32)nc2c([nH]c3ccccc32)c1=O,449.16419,[M+H]+,60.0,val,COCCn1c(SCC(=O)N2CCCc3ccccc32)nc2c([nH]c3ccccc32)c1=O +493735,COCCn1c(SCC(=O)N2CCCc3ccccc32)nc2c([nH]c3ccccc32)c1=O,449.16419,[M+H]+,30.0,val,COCCn1c(SCC(=O)N2CCCc3ccccc32)nc2c([nH]c3ccccc32)c1=O +493736,COCCn1c(SCC(=O)N2CCCc3ccccc32)nc2c([nH]c3ccccc32)c1=O,449.16419,[M+H]+,20.0,val,COCCn1c(SCC(=O)N2CCCc3ccccc32)nc2c([nH]c3ccccc32)c1=O +493737,CN(C)C(=O)/C(C#N)=C/c1ccc(-c2nc3cnc4[nH]ccc4c3n2C2CCCCC2)o1,429.20335,[M+H]+,20.0,val,CN(C)C(=O)/C(C#N)=C/c1ccc(-c2nc3cnc4[nH]ccc4c3n2C2CCCCC2)o1 +493738,CN(C)C(=O)/C(C#N)=C/c1ccc(-c2nc3cnc4[nH]ccc4c3n2C2CCCCC2)o1,429.20335,[M+H]+,20.0,val,CN(C)C(=O)/C(C#N)=C/c1ccc(-c2nc3cnc4[nH]ccc4c3n2C2CCCCC2)o1 +493739,CN(C)C(=O)/C(C#N)=C/c1ccc(-c2nc3cnc4[nH]ccc4c3n2C2CCCCC2)o1,429.20335,[M+H]+,60.0,val,CN(C)C(=O)/C(C#N)=C/c1ccc(-c2nc3cnc4[nH]ccc4c3n2C2CCCCC2)o1 +493740,CN(C)C(=O)/C(C#N)=C/c1ccc(-c2nc3cnc4[nH]ccc4c3n2C2CCCCC2)o1,429.20335,[M+H]+,30.0,val,CN(C)C(=O)/C(C#N)=C/c1ccc(-c2nc3cnc4[nH]ccc4c3n2C2CCCCC2)o1 +493741,CN(C)C(=O)/C(C#N)=C/c1ccc(-c2nc3cnc4[nH]ccc4c3n2C2CCCCC2)o1,429.20335,[M+H]+,20.0,val,CN(C)C(=O)/C(C#N)=C/c1ccc(-c2nc3cnc4[nH]ccc4c3n2C2CCCCC2)o1 +493742,Cc1ccc(CNC(=O)CCc2nnc3c4cc(-c5cc(C)c(C)cc5)nn4ccn23)o1,427.1888,[M-H]-,20.0,val,Cc1ccc(CNC(=O)CCc2nnc3c4cc(-c5ccc(C)c(C)c5)nn4ccn23)o1 +493743,Cc1ccc(CNC(=O)CCc2nnc3c4cc(-c5cc(C)c(C)cc5)nn4ccn23)o1,427.1888,[M-H]-,20.0,val,Cc1ccc(CNC(=O)CCc2nnc3c4cc(-c5ccc(C)c(C)c5)nn4ccn23)o1 +493744,Cc1ccc(CNC(=O)CCc2nnc3c4cc(-c5cc(C)c(C)cc5)nn4ccn23)o1,427.1888,[M-H]-,60.0,val,Cc1ccc(CNC(=O)CCc2nnc3c4cc(-c5ccc(C)c(C)c5)nn4ccn23)o1 +493745,Cc1ccc(CNC(=O)CCc2nnc3c4cc(-c5cc(C)c(C)cc5)nn4ccn23)o1,427.1888,[M-H]-,30.0,val,Cc1ccc(CNC(=O)CCc2nnc3c4cc(-c5ccc(C)c(C)c5)nn4ccn23)o1 +493746,Cc1ccc(CNC(=O)CCc2nnc3c4cc(-c5cc(C)c(C)cc5)nn4ccn23)o1,427.1888,[M-H]-,20.0,val,Cc1ccc(CNC(=O)CCc2nnc3c4cc(-c5ccc(C)c(C)c5)nn4ccn23)o1 +493747,Cc1ccc(CNC(=O)CCc2nnc3c4cc(-c5cc(C)c(C)cc5)nn4ccn23)o1,473.19428,[M+FA]-,20.0,val,Cc1ccc(CNC(=O)CCc2nnc3c4cc(-c5ccc(C)c(C)c5)nn4ccn23)o1 +493748,Cc1ccc(CNC(=O)CCc2nnc3c4cc(-c5cc(C)c(C)cc5)nn4ccn23)o1,473.19428,[M+FA]-,20.0,val,Cc1ccc(CNC(=O)CCc2nnc3c4cc(-c5ccc(C)c(C)c5)nn4ccn23)o1 +493749,Cc1ccc(CNC(=O)CCc2nnc3c4cc(-c5cc(C)c(C)cc5)nn4ccn23)o1,473.19428,[M+FA]-,60.0,val,Cc1ccc(CNC(=O)CCc2nnc3c4cc(-c5ccc(C)c(C)c5)nn4ccn23)o1 +493750,Cc1ccc(CNC(=O)CCc2nnc3c4cc(-c5cc(C)c(C)cc5)nn4ccn23)o1,473.19428,[M+FA]-,15.0,val,Cc1ccc(CNC(=O)CCc2nnc3c4cc(-c5ccc(C)c(C)c5)nn4ccn23)o1 +493751,Cc1ccc(CNC(=O)CCc2nnc3c4cc(-c5cc(C)c(C)cc5)nn4ccn23)o1,473.19428,[M+FA]-,20.0,val,Cc1ccc(CNC(=O)CCc2nnc3c4cc(-c5ccc(C)c(C)c5)nn4ccn23)o1 +493752,Cc1ccc(CNC(=O)CCc2nnc3c4cc(-c5cc(C)c(C)cc5)nn4ccn23)o1,429.20335,[M+H]+,20.0,val,Cc1ccc(CNC(=O)CCc2nnc3c4cc(-c5ccc(C)c(C)c5)nn4ccn23)o1 +493753,Cc1ccc(CNC(=O)CCc2nnc3c4cc(-c5cc(C)c(C)cc5)nn4ccn23)o1,429.20335,[M+H]+,20.0,val,Cc1ccc(CNC(=O)CCc2nnc3c4cc(-c5ccc(C)c(C)c5)nn4ccn23)o1 +493754,Cc1ccc(CNC(=O)CCc2nnc3c4cc(-c5cc(C)c(C)cc5)nn4ccn23)o1,429.20335,[M+H]+,60.0,val,Cc1ccc(CNC(=O)CCc2nnc3c4cc(-c5ccc(C)c(C)c5)nn4ccn23)o1 +493755,Cc1ccc(CNC(=O)CCc2nnc3c4cc(-c5cc(C)c(C)cc5)nn4ccn23)o1,429.20335,[M+H]+,30.0,val,Cc1ccc(CNC(=O)CCc2nnc3c4cc(-c5ccc(C)c(C)c5)nn4ccn23)o1 +493756,Cc1ccc(CNC(=O)CCc2nnc3c4cc(-c5cc(C)c(C)cc5)nn4ccn23)o1,429.20335,[M+H]+,20.0,val,Cc1ccc(CNC(=O)CCc2nnc3c4cc(-c5ccc(C)c(C)c5)nn4ccn23)o1 +493757,Cc1ccc(CNC(=O)CCc2nnc3c4cc(-c5cc(C)c(C)cc5)nn4ccn23)o1,429.20335,[M+H]+,60.0,val,Cc1ccc(CNC(=O)CCc2nnc3c4cc(-c5ccc(C)c(C)c5)nn4ccn23)o1 +493758,Cc1ccc(CNC(=O)CCc2nnc3c4cc(-c5cc(C)c(C)cc5)nn4ccn23)o1,429.20335,[M+H]+,30.0,val,Cc1ccc(CNC(=O)CCc2nnc3c4cc(-c5ccc(C)c(C)c5)nn4ccn23)o1 +493759,Cc1ccc(CNC(=O)CCc2nnc3c4cc(-c5cc(C)c(C)cc5)nn4ccn23)o1,429.20335,[M+H]+,20.0,val,Cc1ccc(CNC(=O)CCc2nnc3c4cc(-c5ccc(C)c(C)c5)nn4ccn23)o1 +493760,O=C(CCCNC(=O)c1nccnc1)NC(Cc1ccccc1)c1nc2ccccc2[nH]1,427.1888,[M-H]-,30.0,val,O=C(CCCNC(=O)c1cnccn1)NC(Cc1ccccc1)c1nc2ccccc2[nH]1 +493761,O=C(CCCNC(=O)c1nccnc1)NC(Cc1ccccc1)c1nc2ccccc2[nH]1,427.1888,[M-H]-,30.0,val,O=C(CCCNC(=O)c1cnccn1)NC(Cc1ccccc1)c1nc2ccccc2[nH]1 +493762,O=C(CCCNC(=O)c1nccnc1)NC(Cc1ccccc1)c1nc2ccccc2[nH]1,427.1888,[M-H]-,20.0,val,O=C(CCCNC(=O)c1cnccn1)NC(Cc1ccccc1)c1nc2ccccc2[nH]1 +493763,O=C(CCCNC(=O)c1nccnc1)NC(Cc1ccccc1)c1nc2ccccc2[nH]1,427.1888,[M-H]-,60.0,val,O=C(CCCNC(=O)c1cnccn1)NC(Cc1ccccc1)c1nc2ccccc2[nH]1 +493764,O=C(CCCNC(=O)c1nccnc1)NC(Cc1ccccc1)c1nc2ccccc2[nH]1,427.1888,[M-H]-,30.0,val,O=C(CCCNC(=O)c1cnccn1)NC(Cc1ccccc1)c1nc2ccccc2[nH]1 +493765,O=C(CCCNC(=O)c1nccnc1)NC(Cc1ccccc1)c1nc2ccccc2[nH]1,429.20335,[M+H]+,20.0,val,O=C(CCCNC(=O)c1cnccn1)NC(Cc1ccccc1)c1nc2ccccc2[nH]1 +493766,O=C(CCCNC(=O)c1nccnc1)NC(Cc1ccccc1)c1nc2ccccc2[nH]1,429.20335,[M+H]+,20.0,val,O=C(CCCNC(=O)c1cnccn1)NC(Cc1ccccc1)c1nc2ccccc2[nH]1 +493767,O=C(CCCNC(=O)c1nccnc1)NC(Cc1ccccc1)c1nc2ccccc2[nH]1,429.20335,[M+H]+,60.0,val,O=C(CCCNC(=O)c1cnccn1)NC(Cc1ccccc1)c1nc2ccccc2[nH]1 +493768,O=C(CCCNC(=O)c1nccnc1)NC(Cc1ccccc1)c1nc2ccccc2[nH]1,429.20335,[M+H]+,20.0,val,O=C(CCCNC(=O)c1cnccn1)NC(Cc1ccccc1)c1nc2ccccc2[nH]1 +493769,O=C(CCCNC(=O)c1nccnc1)NC(Cc1ccccc1)c1nc2ccccc2[nH]1,429.20335,[M+H]+,45.0,val,O=C(CCCNC(=O)c1cnccn1)NC(Cc1ccccc1)c1nc2ccccc2[nH]1 +493770,O=C(CCCNC(=O)c1nccnc1)NC(Cc1ccccc1)c1nc2ccccc2[nH]1,429.20335,[M+H]+,60.0,val,O=C(CCCNC(=O)c1cnccn1)NC(Cc1ccccc1)c1nc2ccccc2[nH]1 +493771,O=C(CCCNC(=O)c1nccnc1)NC(Cc1ccccc1)c1nc2ccccc2[nH]1,429.20335,[M+H]+,20.0,val,O=C(CCCNC(=O)c1cnccn1)NC(Cc1ccccc1)c1nc2ccccc2[nH]1 +493772,O=C(CCCNC(=O)c1nccnc1)NC(Cc1ccccc1)c1nc2ccccc2[nH]1,429.20335,[M+H]+,45.0,val,O=C(CCCNC(=O)c1cnccn1)NC(Cc1ccccc1)c1nc2ccccc2[nH]1 +493773,Cc1ccc(CNC(=O)CCc2nnc3c4cc(-c5ccc(C)c(C)c5)nn4ccn23)o1,427.1888,[M-H]-,20.0,val,Cc1ccc(CNC(=O)CCc2nnc3c4cc(-c5ccc(C)c(C)c5)nn4ccn23)o1 +493774,Cc1ccc(CNC(=O)CCc2nnc3c4cc(-c5ccc(C)c(C)c5)nn4ccn23)o1,427.1888,[M-H]-,20.0,val,Cc1ccc(CNC(=O)CCc2nnc3c4cc(-c5ccc(C)c(C)c5)nn4ccn23)o1 +493775,Cc1ccc(CNC(=O)CCc2nnc3c4cc(-c5ccc(C)c(C)c5)nn4ccn23)o1,427.1888,[M-H]-,60.0,val,Cc1ccc(CNC(=O)CCc2nnc3c4cc(-c5ccc(C)c(C)c5)nn4ccn23)o1 +493776,Cc1ccc(CNC(=O)CCc2nnc3c4cc(-c5ccc(C)c(C)c5)nn4ccn23)o1,427.1888,[M-H]-,30.0,val,Cc1ccc(CNC(=O)CCc2nnc3c4cc(-c5ccc(C)c(C)c5)nn4ccn23)o1 +493777,Cc1ccc(CNC(=O)CCc2nnc3c4cc(-c5ccc(C)c(C)c5)nn4ccn23)o1,427.1888,[M-H]-,20.0,val,Cc1ccc(CNC(=O)CCc2nnc3c4cc(-c5ccc(C)c(C)c5)nn4ccn23)o1 +493778,Cc1ccc(CNC(=O)CCc2nnc3c4cc(-c5ccc(C)c(C)c5)nn4ccn23)o1,473.19428,[M+FA]-,20.0,val,Cc1ccc(CNC(=O)CCc2nnc3c4cc(-c5ccc(C)c(C)c5)nn4ccn23)o1 +493779,Cc1ccc(CNC(=O)CCc2nnc3c4cc(-c5ccc(C)c(C)c5)nn4ccn23)o1,473.19428,[M+FA]-,20.0,val,Cc1ccc(CNC(=O)CCc2nnc3c4cc(-c5ccc(C)c(C)c5)nn4ccn23)o1 +493780,Cc1ccc(CNC(=O)CCc2nnc3c4cc(-c5ccc(C)c(C)c5)nn4ccn23)o1,473.19428,[M+FA]-,60.0,val,Cc1ccc(CNC(=O)CCc2nnc3c4cc(-c5ccc(C)c(C)c5)nn4ccn23)o1 +493781,Cc1ccc(CNC(=O)CCc2nnc3c4cc(-c5ccc(C)c(C)c5)nn4ccn23)o1,473.19428,[M+FA]-,15.0,val,Cc1ccc(CNC(=O)CCc2nnc3c4cc(-c5ccc(C)c(C)c5)nn4ccn23)o1 +493782,Cc1ccc(CNC(=O)CCc2nnc3c4cc(-c5ccc(C)c(C)c5)nn4ccn23)o1,473.19428,[M+FA]-,20.0,val,Cc1ccc(CNC(=O)CCc2nnc3c4cc(-c5ccc(C)c(C)c5)nn4ccn23)o1 +493783,Cc1ccc(CNC(=O)CCc2nnc3c4cc(-c5ccc(C)c(C)c5)nn4ccn23)o1,473.19428,[M+FA]-,15.0,val,Cc1ccc(CNC(=O)CCc2nnc3c4cc(-c5ccc(C)c(C)c5)nn4ccn23)o1 +493784,Cc1ccc(CNC(=O)CCc2nnc3c4cc(-c5ccc(C)c(C)c5)nn4ccn23)o1,473.19428,[M+FA]-,20.0,val,Cc1ccc(CNC(=O)CCc2nnc3c4cc(-c5ccc(C)c(C)c5)nn4ccn23)o1 +493785,Cc1ccc(CNC(=O)CCc2nnc3c4cc(-c5ccc(C)c(C)c5)nn4ccn23)o1,473.19428,[M+FA]-,60.0,val,Cc1ccc(CNC(=O)CCc2nnc3c4cc(-c5ccc(C)c(C)c5)nn4ccn23)o1 +493786,Cc1ccc(CNC(=O)CCc2nnc3c4cc(-c5ccc(C)c(C)c5)nn4ccn23)o1,429.20335,[M+H]+,20.0,val,Cc1ccc(CNC(=O)CCc2nnc3c4cc(-c5ccc(C)c(C)c5)nn4ccn23)o1 +493787,Cc1ccc(CNC(=O)CCc2nnc3c4cc(-c5ccc(C)c(C)c5)nn4ccn23)o1,429.20335,[M+H]+,20.0,val,Cc1ccc(CNC(=O)CCc2nnc3c4cc(-c5ccc(C)c(C)c5)nn4ccn23)o1 +493788,Cc1ccc(CNC(=O)CCc2nnc3c4cc(-c5ccc(C)c(C)c5)nn4ccn23)o1,429.20335,[M+H]+,60.0,val,Cc1ccc(CNC(=O)CCc2nnc3c4cc(-c5ccc(C)c(C)c5)nn4ccn23)o1 +493789,Cc1ccc(CNC(=O)CCc2nnc3c4cc(-c5ccc(C)c(C)c5)nn4ccn23)o1,429.20335,[M+H]+,30.0,val,Cc1ccc(CNC(=O)CCc2nnc3c4cc(-c5ccc(C)c(C)c5)nn4ccn23)o1 +493790,Cc1ccc(CNC(=O)CCc2nnc3c4cc(-c5ccc(C)c(C)c5)nn4ccn23)o1,429.20335,[M+H]+,20.0,val,Cc1ccc(CNC(=O)CCc2nnc3c4cc(-c5ccc(C)c(C)c5)nn4ccn23)o1 +493791,COc1ccc(-c2cc3nc4c(c(=O)n3[nH]2)CN(C(=O)c2n[nH]c3c2CCCC3)CC4)cc1,443.18371,[M-H]-,45.0,val,COc1ccc(-c2cc3nc4c(c(=O)n3[nH]2)CN(C(=O)c2n[nH]c3c2CCCC3)CC4)cc1 +493792,COc1ccc(-c2cc3nc4c(c(=O)n3[nH]2)CN(C(=O)c2n[nH]c3c2CCCC3)CC4)cc1,443.18371,[M-H]-,45.0,val,COc1ccc(-c2cc3nc4c(c(=O)n3[nH]2)CN(C(=O)c2n[nH]c3c2CCCC3)CC4)cc1 +493793,COc1ccc(-c2cc3nc4c(c(=O)n3[nH]2)CN(C(=O)c2n[nH]c3c2CCCC3)CC4)cc1,443.18371,[M-H]-,45.0,val,COc1ccc(-c2cc3nc4c(c(=O)n3[nH]2)CN(C(=O)c2n[nH]c3c2CCCC3)CC4)cc1 +493794,COc1ccc(-c2cc3nc4c(c(=O)n3[nH]2)CN(C(=O)c2n[nH]c3c2CCCC3)CC4)cc1,443.18371,[M-H]-,20.0,val,COc1ccc(-c2cc3nc4c(c(=O)n3[nH]2)CN(C(=O)c2n[nH]c3c2CCCC3)CC4)cc1 +493795,COc1ccc(-c2cc3nc4c(c(=O)n3[nH]2)CN(C(=O)c2n[nH]c3c2CCCC3)CC4)cc1,443.18371,[M-H]-,60.0,val,COc1ccc(-c2cc3nc4c(c(=O)n3[nH]2)CN(C(=O)c2n[nH]c3c2CCCC3)CC4)cc1 +493796,COc1ccc(-c2cc3nc4c(c(=O)n3[nH]2)CN(C(=O)c2n[nH]c3c2CCCC3)CC4)cc1,445.19826,[M+H]+,20.0,val,COc1ccc(-c2cc3nc4c(c(=O)n3[nH]2)CN(C(=O)c2n[nH]c3c2CCCC3)CC4)cc1 +493797,COc1ccc(-c2cc3nc4c(c(=O)n3[nH]2)CN(C(=O)c2n[nH]c3c2CCCC3)CC4)cc1,445.19826,[M+H]+,20.0,val,COc1ccc(-c2cc3nc4c(c(=O)n3[nH]2)CN(C(=O)c2n[nH]c3c2CCCC3)CC4)cc1 +493798,COc1ccc(-c2cc3nc4c(c(=O)n3[nH]2)CN(C(=O)c2n[nH]c3c2CCCC3)CC4)cc1,445.19826,[M+H]+,30.0,val,COc1ccc(-c2cc3nc4c(c(=O)n3[nH]2)CN(C(=O)c2n[nH]c3c2CCCC3)CC4)cc1 +493799,COc1ccc(-c2cc3nc4c(c(=O)n3[nH]2)CN(C(=O)c2n[nH]c3c2CCCC3)CC4)cc1,445.19826,[M+H]+,60.0,val,COc1ccc(-c2cc3nc4c(c(=O)n3[nH]2)CN(C(=O)c2n[nH]c3c2CCCC3)CC4)cc1 +493800,COc1ccc(-c2cc3nc4c(c(=O)n3[nH]2)CN(C(=O)c2n[nH]c3c2CCCC3)CC4)cc1,445.19826,[M+H]+,20.0,val,COc1ccc(-c2cc3nc4c(c(=O)n3[nH]2)CN(C(=O)c2n[nH]c3c2CCCC3)CC4)cc1 +493801,COc1ccc(S(=O)(=O)Nc2ccccc2CN(C)C/C=C/c2ccc(Cl)cc2)cc1,455.12016,[M-H]-,45.0,val,COc1ccc(S(=O)(=O)Nc2ccccc2CN(C)C/C=C/c2ccc(Cl)cc2)cc1 +493802,COc1ccc(S(=O)(=O)Nc2ccccc2CN(C)C/C=C/c2ccc(Cl)cc2)cc1,455.12016,[M-H]-,20.0,val,COc1ccc(S(=O)(=O)Nc2ccccc2CN(C)C/C=C/c2ccc(Cl)cc2)cc1 +493803,COc1ccc(S(=O)(=O)Nc2ccccc2CN(C)C/C=C/c2ccc(Cl)cc2)cc1,457.13472,[M+H]+,20.0,val,COc1ccc(S(=O)(=O)Nc2ccccc2CN(C)C/C=C/c2ccc(Cl)cc2)cc1 +493804,COc1ccc(S(=O)(=O)Nc2ccccc2CN(C)C/C=C/c2ccc(Cl)cc2)cc1,457.13472,[M+H]+,20.0,val,COc1ccc(S(=O)(=O)Nc2ccccc2CN(C)C/C=C/c2ccc(Cl)cc2)cc1 +493805,COc1ccc(S(=O)(=O)Nc2ccccc2CN(C)C/C=C/c2ccc(Cl)cc2)cc1,457.13472,[M+H]+,60.0,val,COc1ccc(S(=O)(=O)Nc2ccccc2CN(C)C/C=C/c2ccc(Cl)cc2)cc1 +493806,COc1ccc(S(=O)(=O)Nc2ccccc2CN(C)C/C=C/c2ccc(Cl)cc2)cc1,457.13472,[M+H]+,30.0,val,COc1ccc(S(=O)(=O)Nc2ccccc2CN(C)C/C=C/c2ccc(Cl)cc2)cc1 +493807,COc1ccc(S(=O)(=O)Nc2ccccc2CN(C)C/C=C/c2ccc(Cl)cc2)cc1,457.13472,[M+H]+,20.0,val,COc1ccc(S(=O)(=O)Nc2ccccc2CN(C)C/C=C/c2ccc(Cl)cc2)cc1 +493808,COc1ccc(S(=O)(=O)Nc2ccccc2CN(C)C/C=C/c2ccc(Cl)cc2)cc1,457.13472,[M+H]+,60.0,val,COc1ccc(S(=O)(=O)Nc2ccccc2CN(C)C/C=C/c2ccc(Cl)cc2)cc1 +493809,COc1ccc(S(=O)(=O)Nc2ccccc2CN(C)C/C=C/c2ccc(Cl)cc2)cc1,457.13472,[M+H]+,30.0,val,COc1ccc(S(=O)(=O)Nc2ccccc2CN(C)C/C=C/c2ccc(Cl)cc2)cc1 +493810,COc1ccc(S(=O)(=O)Nc2ccccc2CN(C)C/C=C/c2ccc(Cl)cc2)cc1,457.13472,[M+H]+,20.0,val,COc1ccc(S(=O)(=O)Nc2ccccc2CN(C)C/C=C/c2ccc(Cl)cc2)cc1 +493811,COc1ccc(S(=O)(=O)Nc2ccccc2CN(C)C/C=C/c2ccc(Cl)cc2)cc1,457.13472,[M+H]+,20.0,val,COc1ccc(S(=O)(=O)Nc2ccccc2CN(C)C/C=C/c2ccc(Cl)cc2)cc1 +493812,COc1ccc(S(=O)(=O)Nc2ccccc2CN(C)C/C=C/c2ccc(Cl)cc2)cc1,457.13472,[M+H]+,20.0,val,COc1ccc(S(=O)(=O)Nc2ccccc2CN(C)C/C=C/c2ccc(Cl)cc2)cc1 +493813,COc1ccc(S(=O)(=O)Nc2ccccc2CN(C)C/C=C/c2ccc(Cl)cc2)cc1,457.13472,[M+H]+,60.0,val,COc1ccc(S(=O)(=O)Nc2ccccc2CN(C)C/C=C/c2ccc(Cl)cc2)cc1 +493814,COc1ccc(S(=O)(=O)Nc2ccccc2CN(C)C/C=C/c2ccc(Cl)cc2)cc1,457.13472,[M+H]+,30.0,val,COc1ccc(S(=O)(=O)Nc2ccccc2CN(C)C/C=C/c2ccc(Cl)cc2)cc1 +493815,COc1ccc(S(=O)(=O)Nc2ccccc2CN(C)C/C=C/c2ccc(Cl)cc2)cc1,457.13472,[M+H]+,20.0,val,COc1ccc(S(=O)(=O)Nc2ccccc2CN(C)C/C=C/c2ccc(Cl)cc2)cc1 +493816,COc1ccc(S(=O)(=O)Nc2ccccc2CN(C)C/C=C/c2ccc(Cl)cc2)cc1,457.13472,[M+H]+,60.0,val,COc1ccc(S(=O)(=O)Nc2ccccc2CN(C)C/C=C/c2ccc(Cl)cc2)cc1 +493817,COc1ccc(S(=O)(=O)Nc2ccccc2CN(C)C/C=C/c2ccc(Cl)cc2)cc1,457.13472,[M+H]+,30.0,val,COc1ccc(S(=O)(=O)Nc2ccccc2CN(C)C/C=C/c2ccc(Cl)cc2)cc1 +493818,COc1ccc(S(=O)(=O)Nc2ccccc2CN(C)C/C=C/c2ccc(Cl)cc2)cc1,457.13472,[M+H]+,20.0,val,COc1ccc(S(=O)(=O)Nc2ccccc2CN(C)C/C=C/c2ccc(Cl)cc2)cc1 +493819,O=C(CCn1nnc2c1ccc(-c1noc(COc3ccc(F)cc3)n1)c2)N1CCCCCC1,465.20449,[M+H]+,20.0,val,O=C(CCn1nnc2cc(-c3noc(COc4ccc(F)cc4)n3)ccc21)N1CCCCCC1 +493820,O=C(CCn1nnc2c1ccc(-c1noc(COc3ccc(F)cc3)n1)c2)N1CCCCCC1,465.20449,[M+H]+,20.0,val,O=C(CCn1nnc2cc(-c3noc(COc4ccc(F)cc4)n3)ccc21)N1CCCCCC1 +493821,O=C(CCn1nnc2c1ccc(-c1noc(COc3ccc(F)cc3)n1)c2)N1CCCCCC1,465.20449,[M+H]+,60.0,val,O=C(CCn1nnc2cc(-c3noc(COc4ccc(F)cc4)n3)ccc21)N1CCCCCC1 +493822,O=C(CCn1nnc2c1ccc(-c1noc(COc3ccc(F)cc3)n1)c2)N1CCCCCC1,465.20449,[M+H]+,30.0,val,O=C(CCn1nnc2cc(-c3noc(COc4ccc(F)cc4)n3)ccc21)N1CCCCCC1 +493823,O=C(CCn1nnc2c1ccc(-c1noc(COc3ccc(F)cc3)n1)c2)N1CCCCCC1,465.20449,[M+H]+,20.0,val,O=C(CCn1nnc2cc(-c3noc(COc4ccc(F)cc4)n3)ccc21)N1CCCCCC1 +493824,Cc1cnc2n(c1=O)C(CC(=O)NCCC(c1ccccc1)c1ccccc1)CS2,454.13615,[M+Cl]-,20.0,val,Cc1cnc2n(c1=O)C(CC(=O)NCCC(c1ccccc1)c1ccccc1)CS2 +493825,Cc1cnc2n(c1=O)C(CC(=O)NCCC(c1ccccc1)c1ccccc1)CS2,454.13615,[M+Cl]-,20.0,val,Cc1cnc2n(c1=O)C(CC(=O)NCCC(c1ccccc1)c1ccccc1)CS2 +493826,Cc1cnc2n(c1=O)C(CC(=O)NCCC(c1ccccc1)c1ccccc1)CS2,454.13615,[M+Cl]-,60.0,val,Cc1cnc2n(c1=O)C(CC(=O)NCCC(c1ccccc1)c1ccccc1)CS2 +493827,Cc1cnc2n(c1=O)C(CC(=O)NCCC(c1ccccc1)c1ccccc1)CS2,464.16495,[M+FA]-,20.0,val,Cc1cnc2n(c1=O)C(CC(=O)NCCC(c1ccccc1)c1ccccc1)CS2 +493828,Cc1cnc2n(c1=O)C(CC(=O)NCCC(c1ccccc1)c1ccccc1)CS2,464.16495,[M+FA]-,20.0,val,Cc1cnc2n(c1=O)C(CC(=O)NCCC(c1ccccc1)c1ccccc1)CS2 +493829,Cc1cnc2n(c1=O)C(CC(=O)NCCC(c1ccccc1)c1ccccc1)CS2,464.16495,[M+FA]-,60.0,val,Cc1cnc2n(c1=O)C(CC(=O)NCCC(c1ccccc1)c1ccccc1)CS2 +493830,Cc1cnc2n(c1=O)C(CC(=O)NCCC(c1ccccc1)c1ccccc1)CS2,464.16495,[M+FA]-,15.0,val,Cc1cnc2n(c1=O)C(CC(=O)NCCC(c1ccccc1)c1ccccc1)CS2 +493831,Cc1cnc2n(c1=O)C(CC(=O)NCCC(c1ccccc1)c1ccccc1)CS2,464.16495,[M+FA]-,20.0,val,Cc1cnc2n(c1=O)C(CC(=O)NCCC(c1ccccc1)c1ccccc1)CS2 +493832,Cc1cnc2n(c1=O)C(CC(=O)NCCC(c1ccccc1)c1ccccc1)CS2,464.16495,[M+FA]-,15.0,val,Cc1cnc2n(c1=O)C(CC(=O)NCCC(c1ccccc1)c1ccccc1)CS2 +493833,Cc1cnc2n(c1=O)C(CC(=O)NCCC(c1ccccc1)c1ccccc1)CS2,464.16495,[M+FA]-,60.0,val,Cc1cnc2n(c1=O)C(CC(=O)NCCC(c1ccccc1)c1ccccc1)CS2 +493834,Cc1cnc2n(c1=O)C(CC(=O)NCCC(c1ccccc1)c1ccccc1)CS2,464.16495,[M+FA]-,20.0,val,Cc1cnc2n(c1=O)C(CC(=O)NCCC(c1ccccc1)c1ccccc1)CS2 +493835,Cc1cnc2n(c1=O)C(CC(=O)NCCC(c1ccccc1)c1ccccc1)CS2,420.17402,[M+H]+,20.0,val,Cc1cnc2n(c1=O)C(CC(=O)NCCC(c1ccccc1)c1ccccc1)CS2 +493836,Cc1cnc2n(c1=O)C(CC(=O)NCCC(c1ccccc1)c1ccccc1)CS2,420.17402,[M+H]+,20.0,val,Cc1cnc2n(c1=O)C(CC(=O)NCCC(c1ccccc1)c1ccccc1)CS2 +493837,Cc1cnc2n(c1=O)C(CC(=O)NCCC(c1ccccc1)c1ccccc1)CS2,420.17402,[M+H]+,60.0,val,Cc1cnc2n(c1=O)C(CC(=O)NCCC(c1ccccc1)c1ccccc1)CS2 +493838,Cc1cnc2n(c1=O)C(CC(=O)NCCC(c1ccccc1)c1ccccc1)CS2,420.17402,[M+H]+,30.0,val,Cc1cnc2n(c1=O)C(CC(=O)NCCC(c1ccccc1)c1ccccc1)CS2 +493839,Cc1cnc2n(c1=O)C(CC(=O)NCCC(c1ccccc1)c1ccccc1)CS2,420.17402,[M+H]+,20.0,val,Cc1cnc2n(c1=O)C(CC(=O)NCCC(c1ccccc1)c1ccccc1)CS2 +493840,Cc1ccc(N2CCCS2(=O)=O)cc1NC(=O)NC(c1ccccc1)c1ccccc1,480.15987,[M+FA]-,20.0,val,Cc1ccc(N2CCCS2(=O)=O)cc1NC(=O)NC(c1ccccc1)c1ccccc1 +493841,Cc1ccc(N2CCCS2(=O)=O)cc1NC(=O)NC(c1ccccc1)c1ccccc1,480.15987,[M+FA]-,20.0,val,Cc1ccc(N2CCCS2(=O)=O)cc1NC(=O)NC(c1ccccc1)c1ccccc1 +493842,Cc1ccc(N2CCCS2(=O)=O)cc1NC(=O)NC(c1ccccc1)c1ccccc1,480.15987,[M+FA]-,60.0,val,Cc1ccc(N2CCCS2(=O)=O)cc1NC(=O)NC(c1ccccc1)c1ccccc1 +493843,Cc1ccc(N2CCCS2(=O)=O)cc1NC(=O)NC(c1ccccc1)c1ccccc1,480.15987,[M+FA]-,15.0,val,Cc1ccc(N2CCCS2(=O)=O)cc1NC(=O)NC(c1ccccc1)c1ccccc1 +493844,Cc1ccc(N2CCCS2(=O)=O)cc1NC(=O)NC(c1ccccc1)c1ccccc1,480.15987,[M+FA]-,20.0,val,Cc1ccc(N2CCCS2(=O)=O)cc1NC(=O)NC(c1ccccc1)c1ccccc1 +493845,CCN(Cc1ccccc1)C(=O)Cc1csc2nc(-c3ccc(OC)c(OC)c3)cn12,480.15987,[M+FA]-,15.0,val,CCN(Cc1ccccc1)C(=O)Cc1csc2nc(-c3ccc(OC)c(OC)c3)cn12 +493846,CCN(Cc1ccccc1)C(=O)Cc1csc2nc(-c3ccc(OC)c(OC)c3)cn12,480.15987,[M+FA]-,60.0,val,CCN(Cc1ccccc1)C(=O)Cc1csc2nc(-c3ccc(OC)c(OC)c3)cn12 +493847,CCN(Cc1ccccc1)C(=O)Cc1csc2nc(-c3ccc(OC)c(OC)c3)cn12,480.15987,[M+FA]-,15.0,val,CCN(Cc1ccccc1)C(=O)Cc1csc2nc(-c3ccc(OC)c(OC)c3)cn12 +493848,COc1ccccc1CCNC(=O)C1CCCc2sc(NC(=O)c3ccccc3)nc21,434.15439,[M-H]-,20.0,val,COc1ccccc1CCNC(=O)C1CCCc2sc(NC(=O)c3ccccc3)nc21 +493849,COc1ccccc1CCNC(=O)C1CCCc2sc(NC(=O)c3ccccc3)nc21,434.15439,[M-H]-,20.0,val,COc1ccccc1CCNC(=O)C1CCCc2sc(NC(=O)c3ccccc3)nc21 +493850,COc1ccccc1CCNC(=O)C1CCCc2sc(NC(=O)c3ccccc3)nc21,434.15439,[M-H]-,45.0,val,COc1ccccc1CCNC(=O)C1CCCc2sc(NC(=O)c3ccccc3)nc21 +493851,COc1ccccc1CCNC(=O)C1CCCc2sc(NC(=O)c3ccccc3)nc21,434.15439,[M-H]-,60.0,val,COc1ccccc1CCNC(=O)C1CCCc2sc(NC(=O)c3ccccc3)nc21 +493852,COc1ccccc1CCNC(=O)C1CCCc2sc(NC(=O)c3ccccc3)nc21,434.15439,[M-H]-,20.0,val,COc1ccccc1CCNC(=O)C1CCCc2sc(NC(=O)c3ccccc3)nc21 +493853,COc1ccccc1CCNC(=O)C1CCCc2sc(NC(=O)c3ccccc3)nc21,434.15439,[M-H]-,45.0,val,COc1ccccc1CCNC(=O)C1CCCc2sc(NC(=O)c3ccccc3)nc21 +493854,COc1ccccc1CCNC(=O)C1CCCc2sc(NC(=O)c3ccccc3)nc21,434.15439,[M-H]-,60.0,val,COc1ccccc1CCNC(=O)C1CCCc2sc(NC(=O)c3ccccc3)nc21 +493855,COc1ccccc1CCNC(=O)C1CCCc2sc(NC(=O)c3ccccc3)nc21,434.15439,[M-H]-,20.0,val,COc1ccccc1CCNC(=O)C1CCCc2sc(NC(=O)c3ccccc3)nc21 +493856,CCN(Cc1ccccc1)C(=O)Cc1csc2nc(-c3ccc(OC)c(OC)c3)cn12,436.16894,[M+H]+,20.0,val,CCN(Cc1ccccc1)C(=O)Cc1csc2nc(-c3ccc(OC)c(OC)c3)cn12 +493857,CCN(Cc1ccccc1)C(=O)Cc1csc2nc(-c3ccc(OC)c(OC)c3)cn12,436.16894,[M+H]+,20.0,val,CCN(Cc1ccccc1)C(=O)Cc1csc2nc(-c3ccc(OC)c(OC)c3)cn12 +493858,CCN(Cc1ccccc1)C(=O)Cc1csc2nc(-c3ccc(OC)c(OC)c3)cn12,436.16894,[M+H]+,60.0,val,CCN(Cc1ccccc1)C(=O)Cc1csc2nc(-c3ccc(OC)c(OC)c3)cn12 +493859,CCN(Cc1ccccc1)C(=O)Cc1csc2nc(-c3ccc(OC)c(OC)c3)cn12,436.16894,[M+H]+,20.0,val,CCN(Cc1ccccc1)C(=O)Cc1csc2nc(-c3ccc(OC)c(OC)c3)cn12 +493860,CCN(Cc1ccccc1)C(=O)Cc1csc2nc(-c3ccc(OC)c(OC)c3)cn12,436.16894,[M+H]+,60.0,val,CCN(Cc1ccccc1)C(=O)Cc1csc2nc(-c3ccc(OC)c(OC)c3)cn12 +493861,Cc1ccc(N2CCCS2(=O)=O)cc1NC(=O)NC(c1ccccc1)c1ccccc1,436.16894,[M+H]+,20.0,val,Cc1ccc(N2CCCS2(=O)=O)cc1NC(=O)NC(c1ccccc1)c1ccccc1 +493862,Cc1ccc(N2CCCS2(=O)=O)cc1NC(=O)NC(c1ccccc1)c1ccccc1,436.16894,[M+H]+,20.0,val,Cc1ccc(N2CCCS2(=O)=O)cc1NC(=O)NC(c1ccccc1)c1ccccc1 +493863,Cc1ccc(N2CCCS2(=O)=O)cc1NC(=O)NC(c1ccccc1)c1ccccc1,436.16894,[M+H]+,60.0,val,Cc1ccc(N2CCCS2(=O)=O)cc1NC(=O)NC(c1ccccc1)c1ccccc1 +493864,Cc1ccc(N2CCCS2(=O)=O)cc1NC(=O)NC(c1ccccc1)c1ccccc1,436.16894,[M+H]+,30.0,val,Cc1ccc(N2CCCS2(=O)=O)cc1NC(=O)NC(c1ccccc1)c1ccccc1 +493865,Cc1ccc(N2CCCS2(=O)=O)cc1NC(=O)NC(c1ccccc1)c1ccccc1,436.16894,[M+H]+,20.0,val,Cc1ccc(N2CCCS2(=O)=O)cc1NC(=O)NC(c1ccccc1)c1ccccc1 +493866,Cc1ccc(N2CCCS2(=O)=O)cc1NC(=O)NC(c1ccccc1)c1ccccc1,436.16894,[M+H]+,60.0,val,Cc1ccc(N2CCCS2(=O)=O)cc1NC(=O)NC(c1ccccc1)c1ccccc1 +493867,Cc1ccc(N2CCCS2(=O)=O)cc1NC(=O)NC(c1ccccc1)c1ccccc1,436.16894,[M+H]+,30.0,val,Cc1ccc(N2CCCS2(=O)=O)cc1NC(=O)NC(c1ccccc1)c1ccccc1 +493868,Cc1ccc(N2CCCS2(=O)=O)cc1NC(=O)NC(c1ccccc1)c1ccccc1,436.16894,[M+H]+,20.0,val,Cc1ccc(N2CCCS2(=O)=O)cc1NC(=O)NC(c1ccccc1)c1ccccc1 +493869,COc1ccccc1CCNC(=O)C1CCCc2sc(NC(=O)c3ccccc3)nc21,436.16894,[M+H]+,20.0,val,COc1ccccc1CCNC(=O)C1CCCc2sc(NC(=O)c3ccccc3)nc21 +493870,COc1ccccc1CCNC(=O)C1CCCc2sc(NC(=O)c3ccccc3)nc21,436.16894,[M+H]+,20.0,val,COc1ccccc1CCNC(=O)C1CCCc2sc(NC(=O)c3ccccc3)nc21 +493871,COc1ccccc1CCNC(=O)C1CCCc2sc(NC(=O)c3ccccc3)nc21,436.16894,[M+H]+,45.0,val,COc1ccccc1CCNC(=O)C1CCCc2sc(NC(=O)c3ccccc3)nc21 +493872,COc1ccccc1CCNC(=O)C1CCCc2sc(NC(=O)c3ccccc3)nc21,436.16894,[M+H]+,60.0,val,COc1ccccc1CCNC(=O)C1CCCc2sc(NC(=O)c3ccccc3)nc21 +493873,COc1ccccc1CCNC(=O)C1CCCc2sc(NC(=O)c3ccccc3)nc21,436.16894,[M+H]+,20.0,val,COc1ccccc1CCNC(=O)C1CCCc2sc(NC(=O)c3ccccc3)nc21 +493874,COc1ccccc1CCNC(=O)C1CCCc2sc(NC(=O)c3ccccc3)nc21,436.16894,[M+H]+,20.0,val,COc1ccccc1CCNC(=O)C1CCCc2sc(NC(=O)c3ccccc3)nc21 +493875,COc1ccccc1CCNC(=O)C1CCCc2sc(NC(=O)c3ccccc3)nc21,436.16894,[M+H]+,45.0,val,COc1ccccc1CCNC(=O)C1CCCc2sc(NC(=O)c3ccccc3)nc21 +493876,COc1ccccc1CCNC(=O)C1CCCc2sc(NC(=O)c3ccccc3)nc21,436.16894,[M+H]+,60.0,val,COc1ccccc1CCNC(=O)C1CCCc2sc(NC(=O)c3ccccc3)nc21 +493877,Cc1cc(C)c2[nH]c3c(c(=O)c2c1)CN(CC(=O)Nc1ccc2c(c1)OCCO2)CC3,418.17723,[M-H]-,20.0,val,Cc1cc(C)c2[nH]c3c(c(=O)c2c1)CN(CC(=O)Nc1ccc2c(c1)OCCO2)CC3 +493878,Cc1cc(C)c2[nH]c3c(c(=O)c2c1)CN(CC(=O)Nc1ccc2c(c1)OCCO2)CC3,418.17723,[M-H]-,20.0,val,Cc1cc(C)c2[nH]c3c(c(=O)c2c1)CN(CC(=O)Nc1ccc2c(c1)OCCO2)CC3 +493879,Cc1cc(C)c2[nH]c3c(c(=O)c2c1)CN(CC(=O)Nc1ccc2c(c1)OCCO2)CC3,418.17723,[M-H]-,45.0,val,Cc1cc(C)c2[nH]c3c(c(=O)c2c1)CN(CC(=O)Nc1ccc2c(c1)OCCO2)CC3 +493880,Cc1cc(C)c2[nH]c3c(c(=O)c2c1)CN(CC(=O)Nc1ccc2c(c1)OCCO2)CC3,418.17723,[M-H]-,60.0,val,Cc1cc(C)c2[nH]c3c(c(=O)c2c1)CN(CC(=O)Nc1ccc2c(c1)OCCO2)CC3 +493881,Cc1cc(C)c2[nH]c3c(c(=O)c2c1)CN(CC(=O)Nc1ccc2c(c1)OCCO2)CC3,418.17723,[M-H]-,20.0,val,Cc1cc(C)c2[nH]c3c(c(=O)c2c1)CN(CC(=O)Nc1ccc2c(c1)OCCO2)CC3 +493882,Cc1cc(C)c2[nH]c3c(c(=O)c2c1)CN(CC(=O)Nc1ccc2c(c1)OCCO2)CC3,418.17723,[M-H]-,60.0,val,Cc1cc(C)c2[nH]c3c(c(=O)c2c1)CN(CC(=O)Nc1ccc2c(c1)OCCO2)CC3 +493883,Cc1cc(C)c2[nH]c3c(c(=O)c2c1)CN(CC(=O)Nc1ccc2c(c1)OCCO2)CC3,418.17723,[M-H]-,45.0,val,Cc1cc(C)c2[nH]c3c(c(=O)c2c1)CN(CC(=O)Nc1ccc2c(c1)OCCO2)CC3 +493884,Cc1cc(C)c2[nH]c3c(c(=O)c2c1)CN(CC(=O)Nc1ccc2c(c1)OCCO2)CC3,418.17723,[M-H]-,20.0,val,Cc1cc(C)c2[nH]c3c(c(=O)c2c1)CN(CC(=O)Nc1ccc2c(c1)OCCO2)CC3 +493885,Cc1cc(C)c2[nH]c3c(c(=O)c2c1)CN(CC(=O)Nc1ccc2c(c1)OCCO2)CC3,454.15391,[M+Cl]-,20.0,val,Cc1cc(C)c2[nH]c3c(c(=O)c2c1)CN(CC(=O)Nc1ccc2c(c1)OCCO2)CC3 +493886,Cc1cc(C)c2[nH]c3c(c(=O)c2c1)CN(CC(=O)Nc1ccc2c(c1)OCCO2)CC3,454.15391,[M+Cl]-,20.0,val,Cc1cc(C)c2[nH]c3c(c(=O)c2c1)CN(CC(=O)Nc1ccc2c(c1)OCCO2)CC3 +493887,Cc1cc(C)c2[nH]c3c(c(=O)c2c1)CN(CC(=O)Nc1ccc2c(c1)OCCO2)CC3,454.15391,[M+Cl]-,60.0,val,Cc1cc(C)c2[nH]c3c(c(=O)c2c1)CN(CC(=O)Nc1ccc2c(c1)OCCO2)CC3 +493888,Cc1cc(C)c2[nH]c3c(c(=O)c2c1)CN(CC(=O)Nc1ccc2c(c1)OCCO2)CC3,420.19178,[M+H]+,20.0,val,Cc1cc(C)c2[nH]c3c(c(=O)c2c1)CN(CC(=O)Nc1ccc2c(c1)OCCO2)CC3 +493889,Cc1cc(C)c2[nH]c3c(c(=O)c2c1)CN(CC(=O)Nc1ccc2c(c1)OCCO2)CC3,420.19178,[M+H]+,20.0,val,Cc1cc(C)c2[nH]c3c(c(=O)c2c1)CN(CC(=O)Nc1ccc2c(c1)OCCO2)CC3 +493890,Cc1cc(C)c2[nH]c3c(c(=O)c2c1)CN(CC(=O)Nc1ccc2c(c1)OCCO2)CC3,420.19178,[M+H]+,60.0,val,Cc1cc(C)c2[nH]c3c(c(=O)c2c1)CN(CC(=O)Nc1ccc2c(c1)OCCO2)CC3 +493891,Cc1cc(C)c2[nH]c3c(c(=O)c2c1)CN(CC(=O)Nc1ccc2c(c1)OCCO2)CC3,420.19178,[M+H]+,30.0,val,Cc1cc(C)c2[nH]c3c(c(=O)c2c1)CN(CC(=O)Nc1ccc2c(c1)OCCO2)CC3 +493892,Cc1cc(C)c2[nH]c3c(c(=O)c2c1)CN(CC(=O)Nc1ccc2c(c1)OCCO2)CC3,420.19178,[M+H]+,20.0,val,Cc1cc(C)c2[nH]c3c(c(=O)c2c1)CN(CC(=O)Nc1ccc2c(c1)OCCO2)CC3 +493893,Cc1cc(C)c2[nH]c3c(c(=O)c2c1)CN(CC(=O)Nc1ccc2c(c1)OCCO2)CC3,420.19178,[M+H]+,20.0,val,Cc1cc(C)c2[nH]c3c(c(=O)c2c1)CN(CC(=O)Nc1ccc2c(c1)OCCO2)CC3 +493894,Cc1cc(C)c2[nH]c3c(c(=O)c2c1)CN(CC(=O)Nc1ccc2c(c1)OCCO2)CC3,420.19178,[M+H]+,30.0,val,Cc1cc(C)c2[nH]c3c(c(=O)c2c1)CN(CC(=O)Nc1ccc2c(c1)OCCO2)CC3 +493895,Cc1cc(C)c2[nH]c3c(c(=O)c2c1)CN(CC(=O)Nc1ccc2c(c1)OCCO2)CC3,420.19178,[M+H]+,60.0,val,Cc1cc(C)c2[nH]c3c(c(=O)c2c1)CN(CC(=O)Nc1ccc2c(c1)OCCO2)CC3 +493896,COC(=O)c1ccccc1C(=O)N1CCCC(Cc2nc(-c3ccccc3C)no2)C1,420.19178,[M+H]+,20.0,val,COC(=O)c1ccccc1C(=O)N1CCCC(Cc2nc(-c3ccccc3C)no2)C1 +493897,COC(=O)c1ccccc1C(=O)N1CCCC(Cc2nc(-c3ccccc3C)no2)C1,420.19178,[M+H]+,20.0,val,COC(=O)c1ccccc1C(=O)N1CCCC(Cc2nc(-c3ccccc3C)no2)C1 +493898,COC(=O)c1ccccc1C(=O)N1CCCC(Cc2nc(-c3ccccc3C)no2)C1,420.19178,[M+H]+,60.0,val,COC(=O)c1ccccc1C(=O)N1CCCC(Cc2nc(-c3ccccc3C)no2)C1 +493899,COC(=O)c1ccccc1C(=O)N1CCCC(Cc2nc(-c3ccccc3C)no2)C1,420.19178,[M+H]+,30.0,val,COC(=O)c1ccccc1C(=O)N1CCCC(Cc2nc(-c3ccccc3C)no2)C1 +493900,COC(=O)c1ccccc1C(=O)N1CCCC(Cc2nc(-c3ccccc3C)no2)C1,420.19178,[M+H]+,20.0,val,COC(=O)c1ccccc1C(=O)N1CCCC(Cc2nc(-c3ccccc3C)no2)C1 +493901,COC(=O)c1ccccc1C(=O)N1CCCC(Cc2nc(-c3ccccc3C)no2)C1,420.19178,[M+H]+,60.0,val,COC(=O)c1ccccc1C(=O)N1CCCC(Cc2nc(-c3ccccc3C)no2)C1 +493902,COC(=O)c1ccccc1C(=O)N1CCCC(Cc2nc(-c3ccccc3C)no2)C1,420.19178,[M+H]+,30.0,val,COC(=O)c1ccccc1C(=O)N1CCCC(Cc2nc(-c3ccccc3C)no2)C1 +493903,COC(=O)c1ccccc1C(=O)N1CCCC(Cc2nc(-c3ccccc3C)no2)C1,420.19178,[M+H]+,20.0,val,COC(=O)c1ccccc1C(=O)N1CCCC(Cc2nc(-c3ccccc3C)no2)C1 +493904,COCCNC(=O)c1cc2c(cc1)c(=O)n(CC(C)C)c(SCC(=O)c1ccc(F)cc1)n2,470.15553,[M-H]-,20.0,val,COCCNC(=O)c1ccc2c(=O)n(CC(C)C)c(SCC(=O)c3ccc(F)cc3)nc2c1 +493905,COCCNC(=O)c1cc2c(cc1)c(=O)n(CC(C)C)c(SCC(=O)c1ccc(F)cc1)n2,470.15553,[M-H]-,20.0,val,COCCNC(=O)c1ccc2c(=O)n(CC(C)C)c(SCC(=O)c3ccc(F)cc3)nc2c1 +493906,COCCNC(=O)c1cc2c(cc1)c(=O)n(CC(C)C)c(SCC(=O)c1ccc(F)cc1)n2,470.15553,[M-H]-,60.0,val,COCCNC(=O)c1ccc2c(=O)n(CC(C)C)c(SCC(=O)c3ccc(F)cc3)nc2c1 +493907,COCCNC(=O)c1cc2c(cc1)c(=O)n(CC(C)C)c(SCC(=O)c1ccc(F)cc1)n2,470.15553,[M-H]-,30.0,val,COCCNC(=O)c1ccc2c(=O)n(CC(C)C)c(SCC(=O)c3ccc(F)cc3)nc2c1 +493908,COCCNC(=O)c1cc2c(cc1)c(=O)n(CC(C)C)c(SCC(=O)c1ccc(F)cc1)n2,470.15553,[M-H]-,20.0,val,COCCNC(=O)c1ccc2c(=O)n(CC(C)C)c(SCC(=O)c3ccc(F)cc3)nc2c1 +493909,COCCNC(=O)c1cc2c(cc1)c(=O)n(CC(C)C)c(SCC(=O)c1ccc(F)cc1)n2,472.17008,[M+H]+,20.0,val,COCCNC(=O)c1ccc2c(=O)n(CC(C)C)c(SCC(=O)c3ccc(F)cc3)nc2c1 +493910,COCCNC(=O)c1cc2c(cc1)c(=O)n(CC(C)C)c(SCC(=O)c1ccc(F)cc1)n2,472.17008,[M+H]+,20.0,val,COCCNC(=O)c1ccc2c(=O)n(CC(C)C)c(SCC(=O)c3ccc(F)cc3)nc2c1 +493911,COCCNC(=O)c1cc2c(cc1)c(=O)n(CC(C)C)c(SCC(=O)c1ccc(F)cc1)n2,472.17008,[M+H]+,60.0,val,COCCNC(=O)c1ccc2c(=O)n(CC(C)C)c(SCC(=O)c3ccc(F)cc3)nc2c1 +493912,COCCNC(=O)c1cc2c(cc1)c(=O)n(CC(C)C)c(SCC(=O)c1ccc(F)cc1)n2,472.17008,[M+H]+,20.0,val,COCCNC(=O)c1ccc2c(=O)n(CC(C)C)c(SCC(=O)c3ccc(F)cc3)nc2c1 +493913,COCCNC(=O)c1cc2c(cc1)c(=O)n(CC(C)C)c(SCC(=O)c1ccc(F)cc1)n2,472.17008,[M+H]+,45.0,val,COCCNC(=O)c1ccc2c(=O)n(CC(C)C)c(SCC(=O)c3ccc(F)cc3)nc2c1 +493914,O=C(N=c1scc(-c2ccc(C3CCCCC3)cc2)n1CCO)c1ccccc1,407.17877,[M+H]+,20.0,val,O=C(N=c1scc(-c2ccc(C3CCCCC3)cc2)n1CCO)c1ccccc1 +493915,O=C(N=c1scc(-c2ccc(C3CCCCC3)cc2)n1CCO)c1ccccc1,407.17877,[M+H]+,20.0,val,O=C(N=c1scc(-c2ccc(C3CCCCC3)cc2)n1CCO)c1ccccc1 +493916,O=C(N=c1scc(-c2ccc(C3CCCCC3)cc2)n1CCO)c1ccccc1,407.17877,[M+H]+,45.0,val,O=C(N=c1scc(-c2ccc(C3CCCCC3)cc2)n1CCO)c1ccccc1 +493917,O=C(N=c1scc(-c2ccc(C3CCCCC3)cc2)n1CCO)c1ccccc1,407.17877,[M+H]+,60.0,val,O=C(N=c1scc(-c2ccc(C3CCCCC3)cc2)n1CCO)c1ccccc1 +493918,O=C(N=c1scc(-c2ccc(C3CCCCC3)cc2)n1CCO)c1ccccc1,407.17877,[M+H]+,20.0,val,O=C(N=c1scc(-c2ccc(C3CCCCC3)cc2)n1CCO)c1ccccc1 +493919,CCCCN(Cc1ccccc1)C(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1,421.15914,[M-H]-,20.0,val,CCCCN(Cc1ccccc1)C(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1 +493920,CCCCN(Cc1ccccc1)C(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1,421.15914,[M-H]-,20.0,val,CCCCN(Cc1ccccc1)C(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1 +493921,CCCCN(Cc1ccccc1)C(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1,421.15914,[M-H]-,60.0,val,CCCCN(Cc1ccccc1)C(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1 +493922,CCCCN(Cc1ccccc1)C(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1,421.15914,[M-H]-,20.0,val,CCCCN(Cc1ccccc1)C(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1 +493923,CCCCN(Cc1ccccc1)C(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1,421.15914,[M-H]-,45.0,val,CCCCN(Cc1ccccc1)C(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1 +493924,CCCCN(Cc1ccccc1)C(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1,421.15914,[M-H]-,60.0,val,CCCCN(Cc1ccccc1)C(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1 +493925,CCCCN(Cc1ccccc1)C(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1,421.15914,[M-H]-,20.0,val,CCCCN(Cc1ccccc1)C(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1 +493926,CCCCN(Cc1ccccc1)C(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1,421.15914,[M-H]-,45.0,val,CCCCN(Cc1ccccc1)C(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1 +493927,CCCCN(Cc1ccccc1)C(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1,423.17369,[M+H]+,20.0,val,CCCCN(Cc1ccccc1)C(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1 +493928,CCCCN(Cc1ccccc1)C(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1,423.17369,[M+H]+,20.0,val,CCCCN(Cc1ccccc1)C(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1 +493929,CCCCN(Cc1ccccc1)C(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1,423.17369,[M+H]+,60.0,val,CCCCN(Cc1ccccc1)C(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1 +493930,CCCCN(Cc1ccccc1)C(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1,423.17369,[M+H]+,30.0,val,CCCCN(Cc1ccccc1)C(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1 +493931,CCCCN(Cc1ccccc1)C(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1,423.17369,[M+H]+,20.0,val,CCCCN(Cc1ccccc1)C(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1 +493932,CCCCC1(COC(=O)CCC(=O)O)C(=O)N(c2ccccc2)N(c2ccccc2)C1=O,437.17181,[M-H]-,15.0,val,CCCCC1(COC(=O)CCC(=O)O)C(=O)N(c2ccccc2)N(c2ccccc2)C1=O +493933,CCCCC1(COC(=O)CCC(=O)O)C(=O)N(c2ccccc2)N(c2ccccc2)C1=O,437.17181,[M-H]-,15.0,val,CCCCC1(COC(=O)CCC(=O)O)C(=O)N(c2ccccc2)N(c2ccccc2)C1=O +493934,CCCCC1(COC(=O)CCC(=O)O)C(=O)N(c2ccccc2)N(c2ccccc2)C1=O,437.17181,[M-H]-,60.0,val,CCCCC1(COC(=O)CCC(=O)O)C(=O)N(c2ccccc2)N(c2ccccc2)C1=O +493935,CCCCC1(COC(=O)CCC(=O)O)C(=O)N(c2ccccc2)N(c2ccccc2)C1=O,437.17181,[M-H]-,20.0,val,CCCCC1(COC(=O)CCC(=O)O)C(=O)N(c2ccccc2)N(c2ccccc2)C1=O +493936,CCCCC1(COC(=O)CCC(=O)O)C(=O)N(c2ccccc2)N(c2ccccc2)C1=O,437.17181,[M-H]-,15.0,val,CCCCC1(COC(=O)CCC(=O)O)C(=O)N(c2ccccc2)N(c2ccccc2)C1=O +493937,CCCCC1(COC(=O)CCC(=O)O)C(=O)N(c2ccccc2)N(c2ccccc2)C1=O,439.18636,[M+H]+,20.0,val,CCCCC1(COC(=O)CCC(=O)O)C(=O)N(c2ccccc2)N(c2ccccc2)C1=O +493938,CCCCC1(COC(=O)CCC(=O)O)C(=O)N(c2ccccc2)N(c2ccccc2)C1=O,439.18636,[M+H]+,20.0,val,CCCCC1(COC(=O)CCC(=O)O)C(=O)N(c2ccccc2)N(c2ccccc2)C1=O +493939,CCCCC1(COC(=O)CCC(=O)O)C(=O)N(c2ccccc2)N(c2ccccc2)C1=O,439.18636,[M+H]+,60.0,val,CCCCC1(COC(=O)CCC(=O)O)C(=O)N(c2ccccc2)N(c2ccccc2)C1=O +493940,CCCCC1(COC(=O)CCC(=O)O)C(=O)N(c2ccccc2)N(c2ccccc2)C1=O,439.18636,[M+H]+,15.0,val,CCCCC1(COC(=O)CCC(=O)O)C(=O)N(c2ccccc2)N(c2ccccc2)C1=O +493941,CCCCC1(COC(=O)CCC(=O)O)C(=O)N(c2ccccc2)N(c2ccccc2)C1=O,439.18636,[M+H]+,20.0,val,CCCCC1(COC(=O)CCC(=O)O)C(=O)N(c2ccccc2)N(c2ccccc2)C1=O +493942,COc1cc(C/C(=C/NC(C)=O)N(CC(=O)Cc2ccccc2)C(C)=O)cc2c1OCO2,439.18636,[M+H]+,20.0,val,COc1cc(C/C(=C/NC(C)=O)N(CC(=O)Cc2ccccc2)C(C)=O)cc2c1OCO2 +493943,COc1cc(C/C(=C/NC(C)=O)N(CC(=O)Cc2ccccc2)C(C)=O)cc2c1OCO2,439.18636,[M+H]+,20.0,val,COc1cc(C/C(=C/NC(C)=O)N(CC(=O)Cc2ccccc2)C(C)=O)cc2c1OCO2 +493944,COc1cc(C/C(=C/NC(C)=O)N(CC(=O)Cc2ccccc2)C(C)=O)cc2c1OCO2,439.18636,[M+H]+,60.0,val,COc1cc(C/C(=C/NC(C)=O)N(CC(=O)Cc2ccccc2)C(C)=O)cc2c1OCO2 +493945,COc1cc(C/C(=C/NC(C)=O)N(CC(=O)Cc2ccccc2)C(C)=O)cc2c1OCO2,439.18636,[M+H]+,15.0,val,COc1cc(C/C(=C/NC(C)=O)N(CC(=O)Cc2ccccc2)C(C)=O)cc2c1OCO2 +493946,COc1cc(C/C(=C/NC(C)=O)N(CC(=O)Cc2ccccc2)C(C)=O)cc2c1OCO2,439.18636,[M+H]+,20.0,val,COc1cc(C/C(=C/NC(C)=O)N(CC(=O)Cc2ccccc2)C(C)=O)cc2c1OCO2 +493947,COc1cc(C/C(=C/NC(C)=O)N(CC(=O)Cc2ccccc2)C(C)=O)cc2c1OCO2,439.18636,[M+H]+,60.0,val,COc1cc(C/C(=C/NC(C)=O)N(CC(=O)Cc2ccccc2)C(C)=O)cc2c1OCO2 +493948,COc1cc(C/C(=C/NC(C)=O)N(CC(=O)Cc2ccccc2)C(C)=O)cc2c1OCO2,439.18636,[M+H]+,15.0,val,COc1cc(C/C(=C/NC(C)=O)N(CC(=O)Cc2ccccc2)C(C)=O)cc2c1OCO2 +493949,COc1cc(C/C(=C/NC(C)=O)N(CC(=O)Cc2ccccc2)C(C)=O)cc2c1OCO2,439.18636,[M+H]+,20.0,val,COc1cc(C/C(=C/NC(C)=O)N(CC(=O)Cc2ccccc2)C(C)=O)cc2c1OCO2 +493950,O=C(C1CC1c1cc2ccccc2cc1)N1CCn2c(nnc2C2CCCC2)C1,431.20886,[M+FA]-,20.0,val,O=C(C1CC1c1ccc2ccccc2c1)N1CCn2c(nnc2C2CCCC2)C1 +493951,O=C(C1CC1c1cc2ccccc2cc1)N1CCn2c(nnc2C2CCCC2)C1,431.20886,[M+FA]-,20.0,val,O=C(C1CC1c1ccc2ccccc2c1)N1CCn2c(nnc2C2CCCC2)C1 +493952,O=C(C1CC1c1cc2ccccc2cc1)N1CCn2c(nnc2C2CCCC2)C1,431.20886,[M+FA]-,60.0,val,O=C(C1CC1c1ccc2ccccc2c1)N1CCn2c(nnc2C2CCCC2)C1 +493953,O=C(C1CC1c1cc2ccccc2cc1)N1CCn2c(nnc2C2CCCC2)C1,431.20886,[M+FA]-,15.0,val,O=C(C1CC1c1ccc2ccccc2c1)N1CCn2c(nnc2C2CCCC2)C1 +493954,O=C(C1CC1c1cc2ccccc2cc1)N1CCn2c(nnc2C2CCCC2)C1,431.20886,[M+FA]-,20.0,val,O=C(C1CC1c1ccc2ccccc2c1)N1CCn2c(nnc2C2CCCC2)C1 +493955,O=C(C1CC1c1cc2ccccc2cc1)N1CCn2c(nnc2C2CCCC2)C1,387.21794,[M+H]+,20.0,val,O=C(C1CC1c1ccc2ccccc2c1)N1CCn2c(nnc2C2CCCC2)C1 +493956,O=C(C1CC1c1cc2ccccc2cc1)N1CCn2c(nnc2C2CCCC2)C1,387.21794,[M+H]+,20.0,val,O=C(C1CC1c1ccc2ccccc2c1)N1CCn2c(nnc2C2CCCC2)C1 +493957,O=C(C1CC1c1cc2ccccc2cc1)N1CCn2c(nnc2C2CCCC2)C1,387.21794,[M+H]+,60.0,val,O=C(C1CC1c1ccc2ccccc2c1)N1CCn2c(nnc2C2CCCC2)C1 +493958,O=C(C1CC1c1cc2ccccc2cc1)N1CCn2c(nnc2C2CCCC2)C1,387.21794,[M+H]+,20.0,val,O=C(C1CC1c1ccc2ccccc2c1)N1CCn2c(nnc2C2CCCC2)C1 +493959,O=C(C1CC1c1cc2ccccc2cc1)N1CCn2c(nnc2C2CCCC2)C1,387.21794,[M+H]+,45.0,val,O=C(C1CC1c1ccc2ccccc2c1)N1CCn2c(nnc2C2CCCC2)C1 +493960,O=C(C1CC1c1cc2ccccc2cc1)N1CCn2c(nnc2C2CCCC2)C1,387.21794,[M+H]+,60.0,val,O=C(C1CC1c1ccc2ccccc2c1)N1CCn2c(nnc2C2CCCC2)C1 +493961,O=C(C1CC1c1cc2ccccc2cc1)N1CCn2c(nnc2C2CCCC2)C1,387.21794,[M+H]+,20.0,val,O=C(C1CC1c1ccc2ccccc2c1)N1CCn2c(nnc2C2CCCC2)C1 +493962,O=C(C1CC1c1cc2ccccc2cc1)N1CCn2c(nnc2C2CCCC2)C1,387.21794,[M+H]+,45.0,val,O=C(C1CC1c1ccc2ccccc2c1)N1CCn2c(nnc2C2CCCC2)C1 +493963,Cc1ccccc1CN1C2=NCCN2C(=O)C2=C1CCN(Cc1ccccc1)C2,387.21794,[M+H]+,20.0,val,Cc1ccccc1CN1C2=NCCN2C(=O)C2=C1CCN(Cc1ccccc1)C2 +493964,Cc1ccccc1CN1C2=NCCN2C(=O)C2=C1CCN(Cc1ccccc1)C2,387.21794,[M+H]+,20.0,val,Cc1ccccc1CN1C2=NCCN2C(=O)C2=C1CCN(Cc1ccccc1)C2 +493965,Cc1ccccc1CN1C2=NCCN2C(=O)C2=C1CCN(Cc1ccccc1)C2,387.21794,[M+H]+,60.0,val,Cc1ccccc1CN1C2=NCCN2C(=O)C2=C1CCN(Cc1ccccc1)C2 +493966,Cc1ccccc1CN1C2=NCCN2C(=O)C2=C1CCN(Cc1ccccc1)C2,387.21794,[M+H]+,30.0,val,Cc1ccccc1CN1C2=NCCN2C(=O)C2=C1CCN(Cc1ccccc1)C2 +493967,Cc1ccccc1CN1C2=NCCN2C(=O)C2=C1CCN(Cc1ccccc1)C2,387.21794,[M+H]+,20.0,val,Cc1ccccc1CN1C2=NCCN2C(=O)C2=C1CCN(Cc1ccccc1)C2 +493968,Cc1ccccc1CN1C2=NCCN2C(=O)C2=C1CCN(Cc1ccccc1)C2,387.21794,[M+H]+,20.0,val,Cc1ccccc1CN1C2=NCCN2C(=O)C2=C1CCN(Cc1ccccc1)C2 +493969,Cc1ccccc1CN1C2=NCCN2C(=O)C2=C1CCN(Cc1ccccc1)C2,387.21794,[M+H]+,20.0,val,Cc1ccccc1CN1C2=NCCN2C(=O)C2=C1CCN(Cc1ccccc1)C2 +493970,Cc1ccccc1CN1C2=NCCN2C(=O)C2=C1CCN(Cc1ccccc1)C2,387.21794,[M+H]+,60.0,val,Cc1ccccc1CN1C2=NCCN2C(=O)C2=C1CCN(Cc1ccccc1)C2 +493971,Cc1ccccc1CN1C2=NCCN2C(=O)C2=C1CCN(Cc1ccccc1)C2,387.21794,[M+H]+,30.0,val,Cc1ccccc1CN1C2=NCCN2C(=O)C2=C1CCN(Cc1ccccc1)C2 +493972,Cc1ccccc1CN1C2=NCCN2C(=O)C2=C1CCN(Cc1ccccc1)C2,387.21794,[M+H]+,20.0,val,Cc1ccccc1CN1C2=NCCN2C(=O)C2=C1CCN(Cc1ccccc1)C2 +493973,Cc1ccccc1CN1C2=NCCN2C(=O)C2=C1CCN(Cc1ccccc1)C2,387.21794,[M+H]+,60.0,val,Cc1ccccc1CN1C2=NCCN2C(=O)C2=C1CCN(Cc1ccccc1)C2 +493974,Cc1ccccc1CN1C2=NCCN2C(=O)C2=C1CCN(Cc1ccccc1)C2,387.21794,[M+H]+,30.0,val,Cc1ccccc1CN1C2=NCCN2C(=O)C2=C1CCN(Cc1ccccc1)C2 +493975,Cc1ccccc1CN1C2=NCCN2C(=O)C2=C1CCN(Cc1ccccc1)C2,387.21794,[M+H]+,20.0,val,Cc1ccccc1CN1C2=NCCN2C(=O)C2=C1CCN(Cc1ccccc1)C2 +493976,CN1CCN(c2cccc(Nc3nn4cccc(-c5ccc(S(C)(=O)=O)cc5)c4n3)c2)CC1,463.19107,[M+H]+,20.0,val,CN1CCN(c2cccc(Nc3nc4c(-c5ccc(S(C)(=O)=O)cc5)cccn4n3)c2)CC1 +493977,CN1CCN(c2cccc(Nc3nn4cccc(-c5ccc(S(C)(=O)=O)cc5)c4n3)c2)CC1,463.19107,[M+H]+,20.0,val,CN1CCN(c2cccc(Nc3nc4c(-c5ccc(S(C)(=O)=O)cc5)cccn4n3)c2)CC1 +493978,CN1CCN(c2cccc(Nc3nn4cccc(-c5ccc(S(C)(=O)=O)cc5)c4n3)c2)CC1,463.19107,[M+H]+,60.0,val,CN1CCN(c2cccc(Nc3nc4c(-c5ccc(S(C)(=O)=O)cc5)cccn4n3)c2)CC1 +493979,CN1CCN(c2cccc(Nc3nn4cccc(-c5ccc(S(C)(=O)=O)cc5)c4n3)c2)CC1,463.19107,[M+H]+,20.0,val,CN1CCN(c2cccc(Nc3nc4c(-c5ccc(S(C)(=O)=O)cc5)cccn4n3)c2)CC1 +493980,CN1CCN(c2cccc(Nc3nn4cccc(-c5ccc(S(C)(=O)=O)cc5)c4n3)c2)CC1,463.19107,[M+H]+,60.0,val,CN1CCN(c2cccc(Nc3nc4c(-c5ccc(S(C)(=O)=O)cc5)cccn4n3)c2)CC1 +493981,CN1CCN(c2cccc(Nc3nn4cccc(-c5ccc(S(C)(=O)=O)cc5)c4n3)c2)CC1,463.19107,[M+H]+,20.0,val,CN1CCN(c2cccc(Nc3nc4c(-c5ccc(S(C)(=O)=O)cc5)cccn4n3)c2)CC1 +493982,CN1CCN(c2cccc(Nc3nn4cccc(-c5ccc(S(C)(=O)=O)cc5)c4n3)c2)CC1,463.19107,[M+H]+,20.0,val,CN1CCN(c2cccc(Nc3nc4c(-c5ccc(S(C)(=O)=O)cc5)cccn4n3)c2)CC1 +493983,CN1CCN(c2cccc(Nc3nn4cccc(-c5ccc(S(C)(=O)=O)cc5)c4n3)c2)CC1,463.19107,[M+H]+,20.0,val,CN1CCN(c2cccc(Nc3nc4c(-c5ccc(S(C)(=O)=O)cc5)cccn4n3)c2)CC1 +493984,CN1CCN(c2cccc(Nc3nn4cccc(-c5ccc(S(C)(=O)=O)cc5)c4n3)c2)CC1,463.19107,[M+H]+,60.0,val,CN1CCN(c2cccc(Nc3nc4c(-c5ccc(S(C)(=O)=O)cc5)cccn4n3)c2)CC1 +493985,CN1CCN(c2cccc(Nc3nn4cccc(-c5ccc(S(C)(=O)=O)cc5)c4n3)c2)CC1,463.19107,[M+H]+,20.0,val,CN1CCN(c2cccc(Nc3nc4c(-c5ccc(S(C)(=O)=O)cc5)cccn4n3)c2)CC1 +493986,CN1CCN(c2cccc(Nc3nn4cccc(-c5ccc(S(C)(=O)=O)cc5)c4n3)c2)CC1,463.19107,[M+H]+,60.0,val,CN1CCN(c2cccc(Nc3nc4c(-c5ccc(S(C)(=O)=O)cc5)cccn4n3)c2)CC1 +493987,CN1CCN(c2cccc(Nc3nn4cccc(-c5ccc(S(C)(=O)=O)cc5)c4n3)c2)CC1,463.19107,[M+H]+,20.0,val,CN1CCN(c2cccc(Nc3nc4c(-c5ccc(S(C)(=O)=O)cc5)cccn4n3)c2)CC1 +493988,CN1CCN(c2cccc(Nc3nn4cccc(-c5ccc(S(C)(=O)=O)cc5)c4n3)c2)CC1,463.19107,[M+H]+,20.0,val,CN1CCN(c2cccc(Nc3nc4c(-c5ccc(S(C)(=O)=O)cc5)cccn4n3)c2)CC1 +493989,CN1CCN(c2cccc(Nc3nn4cccc(-c5ccc(S(C)(=O)=O)cc5)c4n3)c2)CC1,463.19107,[M+H]+,60.0,val,CN1CCN(c2cccc(Nc3nc4c(-c5ccc(S(C)(=O)=O)cc5)cccn4n3)c2)CC1 +493990,CN1CCN(c2cccc(Nc3nn4cccc(-c5ccc(S(C)(=O)=O)cc5)c4n3)c2)CC1,463.19107,[M+H]+,20.0,val,CN1CCN(c2cccc(Nc3nc4c(-c5ccc(S(C)(=O)=O)cc5)cccn4n3)c2)CC1 +493991,CN1CCN(c2cccc(Nc3nn4cccc(-c5ccc(S(C)(=O)=O)cc5)c4n3)c2)CC1,463.19107,[M+H]+,60.0,val,CN1CCN(c2cccc(Nc3nc4c(-c5ccc(S(C)(=O)=O)cc5)cccn4n3)c2)CC1 +493992,CN1CCN(c2cccc(Nc3nn4cccc(-c5ccc(S(C)(=O)=O)cc5)c4n3)c2)CC1,463.19107,[M+H]+,20.0,val,CN1CCN(c2cccc(Nc3nc4c(-c5ccc(S(C)(=O)=O)cc5)cccn4n3)c2)CC1 +493993,O=c1c2cc(O)ccc2oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)c(O)c12,537.12498,[M-H]-,20.0,val,O=c1c2cc(O)ccc2oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)c(O)c12 +493994,O=c1c2cc(O)ccc2oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)c(O)c12,537.12498,[M-H]-,20.0,val,O=c1c2cc(O)ccc2oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)c(O)c12 +493995,O=c1c2cc(O)ccc2oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)c(O)c12,537.12498,[M-H]-,45.0,val,O=c1c2cc(O)ccc2oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)c(O)c12 +493996,O=c1c2cc(O)ccc2oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)c(O)c12,537.12498,[M-H]-,60.0,val,O=c1c2cc(O)ccc2oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)c(O)c12 +493997,O=c1c2cc(O)ccc2oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)c(O)c12,537.12498,[M-H]-,20.0,val,O=c1c2cc(O)ccc2oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)c(O)c12 +493998,O=c1c2cc(O)ccc2oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)c(O)c12,537.12498,[M-H]-,45.0,val,O=c1c2cc(O)ccc2oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)c(O)c12 +493999,O=c1c2cc(O)ccc2oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)c(O)c12,537.12498,[M-H]-,60.0,val,O=c1c2cc(O)ccc2oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)c(O)c12 +494000,O=c1c2cc(O)ccc2oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)c(O)c12,537.12498,[M-H]-,20.0,val,O=c1c2cc(O)ccc2oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)c(O)c12 +494001,O=c1c2cc(O)ccc2oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)c(O)c12,539.13953,[M+H]+,20.0,val,O=c1c2cc(O)ccc2oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)c(O)c12 +494002,O=c1c2cc(O)ccc2oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)c(O)c12,539.13953,[M+H]+,20.0,val,O=c1c2cc(O)ccc2oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)c(O)c12 +494003,O=c1c2cc(O)ccc2oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)c(O)c12,539.13953,[M+H]+,60.0,val,O=c1c2cc(O)ccc2oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)c(O)c12 +494004,O=c1c2cc(O)ccc2oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)c(O)c12,539.13953,[M+H]+,15.0,val,O=c1c2cc(O)ccc2oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)c(O)c12 +494005,O=c1c2cc(O)ccc2oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)c(O)c12,539.13953,[M+H]+,20.0,val,O=c1c2cc(O)ccc2oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)c(O)c12 +494006,CC(C)=CC(=O)OC1c2c3oc(=O)ccc3ccc2OC(C)(C)C1OC(=O)C=C(C)C,444.20168,[M+NH4]+,20.0,val,CC(C)=CC(=O)OC1c2c(ccc3ccc(=O)oc23)OC(C)(C)C1OC(=O)C=C(C)C +494007,CC(C)=CC(=O)OC1c2c3oc(=O)ccc3ccc2OC(C)(C)C1OC(=O)C=C(C)C,444.20168,[M+NH4]+,20.0,val,CC(C)=CC(=O)OC1c2c(ccc3ccc(=O)oc23)OC(C)(C)C1OC(=O)C=C(C)C +494008,CC(C)=CC(=O)OC1c2c3oc(=O)ccc3ccc2OC(C)(C)C1OC(=O)C=C(C)C,444.20168,[M+NH4]+,60.0,val,CC(C)=CC(=O)OC1c2c(ccc3ccc(=O)oc23)OC(C)(C)C1OC(=O)C=C(C)C +494009,CC(C)=CC(=O)OC1c2c3oc(=O)ccc3ccc2OC(C)(C)C1OC(=O)C=C(C)C,444.20168,[M+NH4]+,15.0,val,CC(C)=CC(=O)OC1c2c(ccc3ccc(=O)oc23)OC(C)(C)C1OC(=O)C=C(C)C +494010,CC(C)=CC(=O)OC1c2c3oc(=O)ccc3ccc2OC(C)(C)C1OC(=O)C=C(C)C,444.20168,[M+NH4]+,20.0,val,CC(C)=CC(=O)OC1c2c(ccc3ccc(=O)oc23)OC(C)(C)C1OC(=O)C=C(C)C +494011,C/C=C(/C)C(=O)OC1c2c3oc(=O)ccc3ccc2OC1C(C)(C)OC(=O)C=C(C)C,444.20168,[M+NH4]+,20.0,val,C/C=C(/C)C(=O)OC1c2c(ccc3ccc(=O)oc23)OC1C(C)(C)OC(=O)C=C(C)C +494012,C/C=C(/C)C(=O)OC1c2c3oc(=O)ccc3ccc2OC1C(C)(C)OC(=O)C=C(C)C,444.20168,[M+NH4]+,20.0,val,C/C=C(/C)C(=O)OC1c2c(ccc3ccc(=O)oc23)OC1C(C)(C)OC(=O)C=C(C)C +494013,C/C=C(/C)C(=O)OC1c2c3oc(=O)ccc3ccc2OC1C(C)(C)OC(=O)C=C(C)C,444.20168,[M+NH4]+,60.0,val,C/C=C(/C)C(=O)OC1c2c(ccc3ccc(=O)oc23)OC1C(C)(C)OC(=O)C=C(C)C +494014,C/C=C(/C)C(=O)OC1c2c3oc(=O)ccc3ccc2OC1C(C)(C)OC(=O)C=C(C)C,444.20168,[M+NH4]+,15.0,val,C/C=C(/C)C(=O)OC1c2c(ccc3ccc(=O)oc23)OC1C(C)(C)OC(=O)C=C(C)C +494015,C/C=C(/C)C(=O)OC1c2c3oc(=O)ccc3ccc2OC1C(C)(C)OC(=O)C=C(C)C,444.20168,[M+NH4]+,20.0,val,C/C=C(/C)C(=O)OC1c2c(ccc3ccc(=O)oc23)OC1C(C)(C)OC(=O)C=C(C)C +494016,C/C=C(/C)C(=O)OC1c2c3oc(=O)ccc3ccc2OC1C(C)(C)OC(=O)C=C(C)C,444.20168,[M+NH4]+,60.0,val,C/C=C(/C)C(=O)OC1c2c(ccc3ccc(=O)oc23)OC1C(C)(C)OC(=O)C=C(C)C +494017,C/C=C(/C)C(=O)OC1c2c3oc(=O)ccc3ccc2OC1C(C)(C)OC(=O)C=C(C)C,444.20168,[M+NH4]+,15.0,val,C/C=C(/C)C(=O)OC1c2c(ccc3ccc(=O)oc23)OC1C(C)(C)OC(=O)C=C(C)C +494018,C/C=C(/C)C(=O)OC1c2c3oc(=O)ccc3ccc2OC1C(C)(C)OC(=O)C=C(C)C,444.20168,[M+NH4]+,20.0,val,C/C=C(/C)C(=O)OC1c2c(ccc3ccc(=O)oc23)OC1C(C)(C)OC(=O)C=C(C)C +494019,C/C=C(/C)C(=O)OC1c2c3oc(=O)ccc3ccc2OC1C(C)(C)OC(=O)C=C(C)C,449.15707,[M+Na]+,20.0,val,C/C=C(/C)C(=O)OC1c2c(ccc3ccc(=O)oc23)OC1C(C)(C)OC(=O)C=C(C)C +494020,C/C=C(/C)C(=O)OC1c2c3oc(=O)ccc3ccc2OC1C(C)(C)OC(=O)C=C(C)C,449.15707,[M+Na]+,20.0,val,C/C=C(/C)C(=O)OC1c2c(ccc3ccc(=O)oc23)OC1C(C)(C)OC(=O)C=C(C)C +494021,C/C=C(/C)C(=O)OC1c2c3oc(=O)ccc3ccc2OC1C(C)(C)OC(=O)C=C(C)C,449.15707,[M+Na]+,60.0,val,C/C=C(/C)C(=O)OC1c2c(ccc3ccc(=O)oc23)OC1C(C)(C)OC(=O)C=C(C)C +494022,C/C=C(/C)C(=O)OC1c2c3oc(=O)ccc3ccc2OC1C(C)(C)OC(=O)C=C(C)C,449.15707,[M+Na]+,30.0,val,C/C=C(/C)C(=O)OC1c2c(ccc3ccc(=O)oc23)OC1C(C)(C)OC(=O)C=C(C)C +494023,C/C=C(/C)C(=O)OC1c2c3oc(=O)ccc3ccc2OC1C(C)(C)OC(=O)C=C(C)C,449.15707,[M+Na]+,20.0,val,C/C=C(/C)C(=O)OC1c2c(ccc3ccc(=O)oc23)OC1C(C)(C)OC(=O)C=C(C)C +494024,O=C(CN1CCc2ccccc2C1C(=O)N1CCCCC1)NCc1ccc(F)cc1Cl,488.17579,[M+FA]-,20.0,val,O=C(CN1CCc2ccccc2C1C(=O)N1CCCCC1)NCc1ccc(F)cc1Cl +494025,O=C(CN1CCc2ccccc2C1C(=O)N1CCCCC1)NCc1ccc(F)cc1Cl,488.17579,[M+FA]-,20.0,val,O=C(CN1CCc2ccccc2C1C(=O)N1CCCCC1)NCc1ccc(F)cc1Cl +494026,O=C(CN1CCc2ccccc2C1C(=O)N1CCCCC1)NCc1ccc(F)cc1Cl,488.17579,[M+FA]-,60.0,val,O=C(CN1CCc2ccccc2C1C(=O)N1CCCCC1)NCc1ccc(F)cc1Cl +494027,O=C(CN1CCc2ccccc2C1C(=O)N1CCCCC1)NCc1ccc(F)cc1Cl,488.17579,[M+FA]-,15.0,val,O=C(CN1CCc2ccccc2C1C(=O)N1CCCCC1)NCc1ccc(F)cc1Cl +494028,O=C(CN1CCc2ccccc2C1C(=O)N1CCCCC1)NCc1ccc(F)cc1Cl,488.17579,[M+FA]-,20.0,val,O=C(CN1CCc2ccccc2C1C(=O)N1CCCCC1)NCc1ccc(F)cc1Cl +494029,O=C(CN1CCc2ccccc2C1C(=O)N1CCCCC1)NCc1ccc(F)cc1Cl,444.18486,[M+H]+,20.0,val,O=C(CN1CCc2ccccc2C1C(=O)N1CCCCC1)NCc1ccc(F)cc1Cl +494030,O=C(CN1CCc2ccccc2C1C(=O)N1CCCCC1)NCc1ccc(F)cc1Cl,444.18486,[M+H]+,20.0,val,O=C(CN1CCc2ccccc2C1C(=O)N1CCCCC1)NCc1ccc(F)cc1Cl +494031,O=C(CN1CCc2ccccc2C1C(=O)N1CCCCC1)NCc1ccc(F)cc1Cl,444.18486,[M+H]+,60.0,val,O=C(CN1CCc2ccccc2C1C(=O)N1CCCCC1)NCc1ccc(F)cc1Cl +494032,O=C(CN1CCc2ccccc2C1C(=O)N1CCCCC1)NCc1ccc(F)cc1Cl,444.18486,[M+H]+,30.0,val,O=C(CN1CCc2ccccc2C1C(=O)N1CCCCC1)NCc1ccc(F)cc1Cl +494033,O=C(CN1CCc2ccccc2C1C(=O)N1CCCCC1)NCc1ccc(F)cc1Cl,444.18486,[M+H]+,20.0,val,O=C(CN1CCc2ccccc2C1C(=O)N1CCCCC1)NCc1ccc(F)cc1Cl +494034,O=C(CN1CCc2ccccc2C1C(=O)N1CCCCC1)NCc1ccc(F)cc1Cl,444.18486,[M+H]+,60.0,val,O=C(CN1CCc2ccccc2C1C(=O)N1CCCCC1)NCc1ccc(F)cc1Cl +494035,O=C(CN1CCc2ccccc2C1C(=O)N1CCCCC1)NCc1ccc(F)cc1Cl,444.18486,[M+H]+,30.0,val,O=C(CN1CCc2ccccc2C1C(=O)N1CCCCC1)NCc1ccc(F)cc1Cl +494036,O=C(CN1CCc2ccccc2C1C(=O)N1CCCCC1)NCc1ccc(F)cc1Cl,444.18486,[M+H]+,20.0,val,O=C(CN1CCc2ccccc2C1C(=O)N1CCCCC1)NCc1ccc(F)cc1Cl +494037,O=C(NCCN1CCS(=O)(=O)CC1)C1CC(=O)N(c2cc3c(cc2)-c2ccccc2C3)C1,488.14163,[M+Cl]-,20.0,val,O=C(NCCN1CCS(=O)(=O)CC1)C1CC(=O)N(c2ccc3c(c2)Cc2ccccc2-3)C1 +494038,O=C(NCCN1CCS(=O)(=O)CC1)C1CC(=O)N(c2cc3c(cc2)-c2ccccc2C3)C1,488.14163,[M+Cl]-,30.0,val,O=C(NCCN1CCS(=O)(=O)CC1)C1CC(=O)N(c2ccc3c(c2)Cc2ccccc2-3)C1 +494039,O=C(NCCN1CCS(=O)(=O)CC1)C1CC(=O)N(c2cc3c(cc2)-c2ccccc2C3)C1,488.14163,[M+Cl]-,20.0,val,O=C(NCCN1CCS(=O)(=O)CC1)C1CC(=O)N(c2ccc3c(c2)Cc2ccccc2-3)C1 +494040,O=C(NCCN1CCS(=O)(=O)CC1)C1CC(=O)N(c2cc3c(cc2)-c2ccccc2C3)C1,498.17043,[M+FA]-,20.0,val,O=C(NCCN1CCS(=O)(=O)CC1)C1CC(=O)N(c2ccc3c(c2)Cc2ccccc2-3)C1 +494041,O=C(NCCN1CCS(=O)(=O)CC1)C1CC(=O)N(c2cc3c(cc2)-c2ccccc2C3)C1,498.17043,[M+FA]-,20.0,val,O=C(NCCN1CCS(=O)(=O)CC1)C1CC(=O)N(c2ccc3c(c2)Cc2ccccc2-3)C1 +494042,O=C(NCCN1CCS(=O)(=O)CC1)C1CC(=O)N(c2cc3c(cc2)-c2ccccc2C3)C1,498.17043,[M+FA]-,60.0,val,O=C(NCCN1CCS(=O)(=O)CC1)C1CC(=O)N(c2ccc3c(c2)Cc2ccccc2-3)C1 +494043,O=C(NCCN1CCS(=O)(=O)CC1)C1CC(=O)N(c2cc3c(cc2)-c2ccccc2C3)C1,498.17043,[M+FA]-,15.0,val,O=C(NCCN1CCS(=O)(=O)CC1)C1CC(=O)N(c2ccc3c(c2)Cc2ccccc2-3)C1 +494044,O=C(NCCN1CCS(=O)(=O)CC1)C1CC(=O)N(c2cc3c(cc2)-c2ccccc2C3)C1,498.17043,[M+FA]-,20.0,val,O=C(NCCN1CCS(=O)(=O)CC1)C1CC(=O)N(c2ccc3c(c2)Cc2ccccc2-3)C1 +494045,O=C(NCCN1CCS(=O)(=O)CC1)C1CC(=O)N(c2cc3c(cc2)-c2ccccc2C3)C1,498.17043,[M+FA]-,60.0,val,O=C(NCCN1CCS(=O)(=O)CC1)C1CC(=O)N(c2ccc3c(c2)Cc2ccccc2-3)C1 +494046,O=C(NCCN1CCS(=O)(=O)CC1)C1CC(=O)N(c2cc3c(cc2)-c2ccccc2C3)C1,498.17043,[M+FA]-,15.0,val,O=C(NCCN1CCS(=O)(=O)CC1)C1CC(=O)N(c2ccc3c(c2)Cc2ccccc2-3)C1 +494047,O=C(NCCN1CCS(=O)(=O)CC1)C1CC(=O)N(c2cc3c(cc2)-c2ccccc2C3)C1,498.17043,[M+FA]-,20.0,val,O=C(NCCN1CCS(=O)(=O)CC1)C1CC(=O)N(c2ccc3c(c2)Cc2ccccc2-3)C1 +494048,O=C(NCCN1CCS(=O)(=O)CC1)C1CC(=O)N(c2cc3c(cc2)-c2ccccc2C3)C1,454.1795,[M+H]+,20.0,val,O=C(NCCN1CCS(=O)(=O)CC1)C1CC(=O)N(c2ccc3c(c2)Cc2ccccc2-3)C1 +494049,O=C(NCCN1CCS(=O)(=O)CC1)C1CC(=O)N(c2cc3c(cc2)-c2ccccc2C3)C1,454.1795,[M+H]+,20.0,val,O=C(NCCN1CCS(=O)(=O)CC1)C1CC(=O)N(c2ccc3c(c2)Cc2ccccc2-3)C1 +494050,O=C(NCCN1CCS(=O)(=O)CC1)C1CC(=O)N(c2cc3c(cc2)-c2ccccc2C3)C1,454.1795,[M+H]+,60.0,val,O=C(NCCN1CCS(=O)(=O)CC1)C1CC(=O)N(c2ccc3c(c2)Cc2ccccc2-3)C1 +494051,O=C(NCCN1CCS(=O)(=O)CC1)C1CC(=O)N(c2cc3c(cc2)-c2ccccc2C3)C1,454.1795,[M+H]+,30.0,val,O=C(NCCN1CCS(=O)(=O)CC1)C1CC(=O)N(c2ccc3c(c2)Cc2ccccc2-3)C1 +494052,O=C(NCCN1CCS(=O)(=O)CC1)C1CC(=O)N(c2cc3c(cc2)-c2ccccc2C3)C1,454.1795,[M+H]+,20.0,val,O=C(NCCN1CCS(=O)(=O)CC1)C1CC(=O)N(c2ccc3c(c2)Cc2ccccc2-3)C1 +494053,O=C(NCCN1CCS(=O)(=O)CC1)C1CC(=O)N(c2cc3c(cc2)-c2ccccc2C3)C1,454.1795,[M+H]+,60.0,val,O=C(NCCN1CCS(=O)(=O)CC1)C1CC(=O)N(c2ccc3c(c2)Cc2ccccc2-3)C1 +494054,O=C(NCCN1CCS(=O)(=O)CC1)C1CC(=O)N(c2cc3c(cc2)-c2ccccc2C3)C1,454.1795,[M+H]+,30.0,val,O=C(NCCN1CCS(=O)(=O)CC1)C1CC(=O)N(c2ccc3c(c2)Cc2ccccc2-3)C1 +494055,O=C(NCCN1CCS(=O)(=O)CC1)C1CC(=O)N(c2cc3c(cc2)-c2ccccc2C3)C1,454.1795,[M+H]+,20.0,val,O=C(NCCN1CCS(=O)(=O)CC1)C1CC(=O)N(c2ccc3c(c2)Cc2ccccc2-3)C1 +494056,Nc1c2ncn([C@@H]3O[C@H](C(=O)N4CCN(CC(=O)Nc5cccc6c5CNC6=O)CC4)[C@@H](O)[C@H]3O)c2ncn1,572.17783,[M+Cl]-,30.0,val,Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)N2CCN(CC(=O)Nc3cccc4c3CNC4=O)CC2)[C@@H](O)[C@H]1O +494057,Nc1c2ncn([C@@H]3O[C@H](C(=O)N4CCN(CC(=O)Nc5cccc6c5CNC6=O)CC4)[C@@H](O)[C@H]3O)c2ncn1,572.17783,[M+Cl]-,30.0,val,Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)N2CCN(CC(=O)Nc3cccc4c3CNC4=O)CC2)[C@@H](O)[C@H]1O +494058,Nc1c2ncn([C@@H]3O[C@H](C(=O)N4CCN(CC(=O)Nc5cccc6c5CNC6=O)CC4)[C@@H](O)[C@H]3O)c2ncn1,572.17783,[M+Cl]-,60.0,val,Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)N2CCN(CC(=O)Nc3cccc4c3CNC4=O)CC2)[C@@H](O)[C@H]1O +494059,Nc1c2ncn([C@@H]3O[C@H](C(=O)N4CCN(CC(=O)Nc5cccc6c5CNC6=O)CC4)[C@@H](O)[C@H]3O)c2ncn1,572.17783,[M+Cl]-,20.0,val,Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)N2CCN(CC(=O)Nc3cccc4c3CNC4=O)CC2)[C@@H](O)[C@H]1O +494060,Nc1c2ncn([C@@H]3O[C@H](C(=O)N4CCN(CC(=O)Nc5cccc6c5CNC6=O)CC4)[C@@H](O)[C@H]3O)c2ncn1,572.17783,[M+Cl]-,30.0,val,Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)N2CCN(CC(=O)Nc3cccc4c3CNC4=O)CC2)[C@@H](O)[C@H]1O +494061,Nc1c2ncn([C@@H]3O[C@H](C(=O)N4CCN(CC(=O)Nc5cccc6c5CNC6=O)CC4)[C@@H](O)[C@H]3O)c2ncn1,582.20663,[M+FA]-,20.0,val,Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)N2CCN(CC(=O)Nc3cccc4c3CNC4=O)CC2)[C@@H](O)[C@H]1O +494062,Nc1c2ncn([C@@H]3O[C@H](C(=O)N4CCN(CC(=O)Nc5cccc6c5CNC6=O)CC4)[C@@H](O)[C@H]3O)c2ncn1,582.20663,[M+FA]-,20.0,val,Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)N2CCN(CC(=O)Nc3cccc4c3CNC4=O)CC2)[C@@H](O)[C@H]1O +494063,Nc1c2ncn([C@@H]3O[C@H](C(=O)N4CCN(CC(=O)Nc5cccc6c5CNC6=O)CC4)[C@@H](O)[C@H]3O)c2ncn1,582.20663,[M+FA]-,60.0,val,Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)N2CCN(CC(=O)Nc3cccc4c3CNC4=O)CC2)[C@@H](O)[C@H]1O +494064,Nc1c2ncn([C@@H]3O[C@H](C(=O)N4CCN(CC(=O)Nc5cccc6c5CNC6=O)CC4)[C@@H](O)[C@H]3O)c2ncn1,582.20663,[M+FA]-,15.0,val,Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)N2CCN(CC(=O)Nc3cccc4c3CNC4=O)CC2)[C@@H](O)[C@H]1O +494065,Nc1c2ncn([C@@H]3O[C@H](C(=O)N4CCN(CC(=O)Nc5cccc6c5CNC6=O)CC4)[C@@H](O)[C@H]3O)c2ncn1,582.20663,[M+FA]-,20.0,val,Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)N2CCN(CC(=O)Nc3cccc4c3CNC4=O)CC2)[C@@H](O)[C@H]1O +494066,Nc1c2ncn([C@@H]3O[C@H](C(=O)N4CCN(CC(=O)Nc5cccc6c5CNC6=O)CC4)[C@@H](O)[C@H]3O)c2ncn1,538.21571,[M+H]+,20.0,val,Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)N2CCN(CC(=O)Nc3cccc4c3CNC4=O)CC2)[C@@H](O)[C@H]1O +494067,Nc1c2ncn([C@@H]3O[C@H](C(=O)N4CCN(CC(=O)Nc5cccc6c5CNC6=O)CC4)[C@@H](O)[C@H]3O)c2ncn1,538.21571,[M+H]+,20.0,val,Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)N2CCN(CC(=O)Nc3cccc4c3CNC4=O)CC2)[C@@H](O)[C@H]1O +494068,Nc1c2ncn([C@@H]3O[C@H](C(=O)N4CCN(CC(=O)Nc5cccc6c5CNC6=O)CC4)[C@@H](O)[C@H]3O)c2ncn1,538.21571,[M+H]+,60.0,val,Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)N2CCN(CC(=O)Nc3cccc4c3CNC4=O)CC2)[C@@H](O)[C@H]1O +494069,Nc1c2ncn([C@@H]3O[C@H](C(=O)N4CCN(CC(=O)Nc5cccc6c5CNC6=O)CC4)[C@@H](O)[C@H]3O)c2ncn1,538.21571,[M+H]+,30.0,val,Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)N2CCN(CC(=O)Nc3cccc4c3CNC4=O)CC2)[C@@H](O)[C@H]1O +494070,Nc1c2ncn([C@@H]3O[C@H](C(=O)N4CCN(CC(=O)Nc5cccc6c5CNC6=O)CC4)[C@@H](O)[C@H]3O)c2ncn1,538.21571,[M+H]+,20.0,val,Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)N2CCN(CC(=O)Nc3cccc4c3CNC4=O)CC2)[C@@H](O)[C@H]1O +494071,Nc1c2ncn([C@@H]3O[C@H](C(=O)N4CCN(CC(=O)Nc5cccc6c5CNC6=O)CC4)[C@@H](O)[C@H]3O)c2ncn1,538.21571,[M+H]+,60.0,val,Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)N2CCN(CC(=O)Nc3cccc4c3CNC4=O)CC2)[C@@H](O)[C@H]1O +494072,Nc1c2ncn([C@@H]3O[C@H](C(=O)N4CCN(CC(=O)Nc5cccc6c5CNC6=O)CC4)[C@@H](O)[C@H]3O)c2ncn1,538.21571,[M+H]+,30.0,val,Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)N2CCN(CC(=O)Nc3cccc4c3CNC4=O)CC2)[C@@H](O)[C@H]1O +494073,Nc1c2ncn([C@@H]3O[C@H](C(=O)N4CCN(CC(=O)Nc5cccc6c5CNC6=O)CC4)[C@@H](O)[C@H]3O)c2ncn1,538.21571,[M+H]+,20.0,val,Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)N2CCN(CC(=O)Nc3cccc4c3CNC4=O)CC2)[C@@H](O)[C@H]1O +494074,COc1c(OC)cc(C2CCCN2C(=O)Nc2c(N3CCOCC3)ccc(C(F)(F)F)c2)cc1,480.21047,[M+H]+,20.0,val,COc1ccc(C2CCCN2C(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)cc1OC +494075,COc1c(OC)cc(C2CCCN2C(=O)Nc2c(N3CCOCC3)ccc(C(F)(F)F)c2)cc1,480.21047,[M+H]+,20.0,val,COc1ccc(C2CCCN2C(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)cc1OC +494076,COc1c(OC)cc(C2CCCN2C(=O)Nc2c(N3CCOCC3)ccc(C(F)(F)F)c2)cc1,480.21047,[M+H]+,60.0,val,COc1ccc(C2CCCN2C(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)cc1OC +494077,COc1c(OC)cc(C2CCCN2C(=O)Nc2c(N3CCOCC3)ccc(C(F)(F)F)c2)cc1,480.21047,[M+H]+,30.0,val,COc1ccc(C2CCCN2C(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)cc1OC +494078,COc1c(OC)cc(C2CCCN2C(=O)Nc2c(N3CCOCC3)ccc(C(F)(F)F)c2)cc1,480.21047,[M+H]+,20.0,val,COc1ccc(C2CCCN2C(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)cc1OC +494079,COc1c(OC)cc(C2CCCN2C(=O)Nc2c(N3CCOCC3)ccc(C(F)(F)F)c2)cc1,480.21047,[M+H]+,60.0,val,COc1ccc(C2CCCN2C(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)cc1OC +494080,COc1c(OC)cc(C2CCCN2C(=O)Nc2c(N3CCOCC3)ccc(C(F)(F)F)c2)cc1,480.21047,[M+H]+,30.0,val,COc1ccc(C2CCCN2C(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)cc1OC +494081,COc1c(OC)cc(C2CCCN2C(=O)Nc2c(N3CCOCC3)ccc(C(F)(F)F)c2)cc1,480.21047,[M+H]+,20.0,val,COc1ccc(C2CCCN2C(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)cc1OC +494082,COCCCNC(=O)C1CCC(=O)N(c2ccc3c(c2)OCO3)C1c1ccc(OC)cc1,485.19294,[M+FA]-,20.0,val,COCCCNC(=O)C1CCC(=O)N(c2ccc3c(c2)OCO3)C1c1ccc(OC)cc1 +494083,COCCCNC(=O)C1CCC(=O)N(c2ccc3c(c2)OCO3)C1c1ccc(OC)cc1,485.19294,[M+FA]-,20.0,val,COCCCNC(=O)C1CCC(=O)N(c2ccc3c(c2)OCO3)C1c1ccc(OC)cc1 +494084,COCCCNC(=O)C1CCC(=O)N(c2ccc3c(c2)OCO3)C1c1ccc(OC)cc1,485.19294,[M+FA]-,60.0,val,COCCCNC(=O)C1CCC(=O)N(c2ccc3c(c2)OCO3)C1c1ccc(OC)cc1 +494085,COCCCNC(=O)C1CCC(=O)N(c2ccc3c(c2)OCO3)C1c1ccc(OC)cc1,485.19294,[M+FA]-,15.0,val,COCCCNC(=O)C1CCC(=O)N(c2ccc3c(c2)OCO3)C1c1ccc(OC)cc1 +494086,COCCCNC(=O)C1CCC(=O)N(c2ccc3c(c2)OCO3)C1c1ccc(OC)cc1,485.19294,[M+FA]-,20.0,val,COCCCNC(=O)C1CCC(=O)N(c2ccc3c(c2)OCO3)C1c1ccc(OC)cc1 +494087,COCCCNC(=O)C1CCC(=O)N(c2ccc3c(c2)OCO3)C1c1ccc(OC)cc1,485.19294,[M+FA]-,20.0,val,COCCCNC(=O)C1CCC(=O)N(c2ccc3c(c2)OCO3)C1c1ccc(OC)cc1 +494088,COCCCNC(=O)C1CCC(=O)N(c2ccc3c(c2)OCO3)C1c1ccc(OC)cc1,485.19294,[M+FA]-,15.0,val,COCCCNC(=O)C1CCC(=O)N(c2ccc3c(c2)OCO3)C1c1ccc(OC)cc1 +494089,COCCCNC(=O)C1CCC(=O)N(c2ccc3c(c2)OCO3)C1c1ccc(OC)cc1,485.19294,[M+FA]-,60.0,val,COCCCNC(=O)C1CCC(=O)N(c2ccc3c(c2)OCO3)C1c1ccc(OC)cc1 +494090,COCCCNC(=O)C1CCC(=O)N(c2ccc3c(c2)OCO3)C1c1ccc(OC)cc1,441.20201,[M+H]+,20.0,val,COCCCNC(=O)C1CCC(=O)N(c2ccc3c(c2)OCO3)C1c1ccc(OC)cc1 +494091,COCCCNC(=O)C1CCC(=O)N(c2ccc3c(c2)OCO3)C1c1ccc(OC)cc1,441.20201,[M+H]+,20.0,val,COCCCNC(=O)C1CCC(=O)N(c2ccc3c(c2)OCO3)C1c1ccc(OC)cc1 +494092,COCCCNC(=O)C1CCC(=O)N(c2ccc3c(c2)OCO3)C1c1ccc(OC)cc1,441.20201,[M+H]+,60.0,val,COCCCNC(=O)C1CCC(=O)N(c2ccc3c(c2)OCO3)C1c1ccc(OC)cc1 +494093,COCCCNC(=O)C1CCC(=O)N(c2ccc3c(c2)OCO3)C1c1ccc(OC)cc1,441.20201,[M+H]+,30.0,val,COCCCNC(=O)C1CCC(=O)N(c2ccc3c(c2)OCO3)C1c1ccc(OC)cc1 +494094,COCCCNC(=O)C1CCC(=O)N(c2ccc3c(c2)OCO3)C1c1ccc(OC)cc1,441.20201,[M+H]+,20.0,val,COCCCNC(=O)C1CCC(=O)N(c2ccc3c(c2)OCO3)C1c1ccc(OC)cc1 +494095,COCCCNC(=O)C1CCC(=O)N(c2ccc3c(c2)OCO3)C1c1ccc(OC)cc1,441.20201,[M+H]+,30.0,val,COCCCNC(=O)C1CCC(=O)N(c2ccc3c(c2)OCO3)C1c1ccc(OC)cc1 +494096,COCCCNC(=O)C1CCC(=O)N(c2ccc3c(c2)OCO3)C1c1ccc(OC)cc1,441.20201,[M+H]+,60.0,val,COCCCNC(=O)C1CCC(=O)N(c2ccc3c(c2)OCO3)C1c1ccc(OC)cc1 +494097,COCCCNC(=O)C1CCC(=O)N(c2ccc3c(c2)OCO3)C1c1ccc(OC)cc1,441.20201,[M+H]+,20.0,val,COCCCNC(=O)C1CCC(=O)N(c2ccc3c(c2)OCO3)C1c1ccc(OC)cc1 +494098,COC(=O)c1cnc(N2CCN(c3nnc(Cc4ccccc4)c(C)c3C)C[C@H]2C)cn1,433.23465,[M+H]+,20.0,val,COC(=O)c1cnc(N2CCN(c3nnc(Cc4ccccc4)c(C)c3C)C[C@H]2C)cn1 +494099,COC(=O)c1cnc(N2CCN(c3nnc(Cc4ccccc4)c(C)c3C)C[C@H]2C)cn1,433.23465,[M+H]+,20.0,val,COC(=O)c1cnc(N2CCN(c3nnc(Cc4ccccc4)c(C)c3C)C[C@H]2C)cn1 +494100,COC(=O)c1cnc(N2CCN(c3nnc(Cc4ccccc4)c(C)c3C)C[C@H]2C)cn1,433.23465,[M+H]+,60.0,val,COC(=O)c1cnc(N2CCN(c3nnc(Cc4ccccc4)c(C)c3C)C[C@H]2C)cn1 +494101,COC(=O)c1cnc(N2CCN(c3nnc(Cc4ccccc4)c(C)c3C)C[C@H]2C)cn1,433.23465,[M+H]+,30.0,val,COC(=O)c1cnc(N2CCN(c3nnc(Cc4ccccc4)c(C)c3C)C[C@H]2C)cn1 +494102,COC(=O)c1cnc(N2CCN(c3nnc(Cc4ccccc4)c(C)c3C)C[C@H]2C)cn1,433.23465,[M+H]+,20.0,val,COC(=O)c1cnc(N2CCN(c3nnc(Cc4ccccc4)c(C)c3C)C[C@H]2C)cn1 +494103,COC(=O)c1cnc(N2CCN(c3nnc(Cc4ccccc4)c(C)c3C)C[C@H]2C)cn1,433.23465,[M+H]+,60.0,val,COC(=O)c1cnc(N2CCN(c3nnc(Cc4ccccc4)c(C)c3C)C[C@H]2C)cn1 +494104,COC(=O)c1cnc(N2CCN(c3nnc(Cc4ccccc4)c(C)c3C)C[C@H]2C)cn1,433.23465,[M+H]+,30.0,val,COC(=O)c1cnc(N2CCN(c3nnc(Cc4ccccc4)c(C)c3C)C[C@H]2C)cn1 +494105,COC(=O)c1cnc(N2CCN(c3nnc(Cc4ccccc4)c(C)c3C)C[C@H]2C)cn1,433.23465,[M+H]+,20.0,val,COC(=O)c1cnc(N2CCN(c3nnc(Cc4ccccc4)c(C)c3C)C[C@H]2C)cn1 +494106,COC(=O)c1cnc(N2CCN(c3nnc(Cc4ccccc4)c(C)c3C)C[C@H]2C)cn1,433.23465,[M+H]+,20.0,val,COC(=O)c1cnc(N2CCN(c3nnc(Cc4ccccc4)c(C)c3C)C[C@H]2C)cn1 +494107,COC(=O)c1cnc(N2CCN(c3nnc(Cc4ccccc4)c(C)c3C)C[C@H]2C)cn1,433.23465,[M+H]+,20.0,val,COC(=O)c1cnc(N2CCN(c3nnc(Cc4ccccc4)c(C)c3C)C[C@H]2C)cn1 +494108,COC(=O)c1cnc(N2CCN(c3nnc(Cc4ccccc4)c(C)c3C)C[C@H]2C)cn1,433.23465,[M+H]+,60.0,val,COC(=O)c1cnc(N2CCN(c3nnc(Cc4ccccc4)c(C)c3C)C[C@H]2C)cn1 +494109,COC(=O)c1cnc(N2CCN(c3nnc(Cc4ccccc4)c(C)c3C)C[C@H]2C)cn1,433.23465,[M+H]+,30.0,val,COC(=O)c1cnc(N2CCN(c3nnc(Cc4ccccc4)c(C)c3C)C[C@H]2C)cn1 +494110,COC(=O)c1cnc(N2CCN(c3nnc(Cc4ccccc4)c(C)c3C)C[C@H]2C)cn1,433.23465,[M+H]+,20.0,val,COC(=O)c1cnc(N2CCN(c3nnc(Cc4ccccc4)c(C)c3C)C[C@H]2C)cn1 +494111,O=C(Cn1ccnc1-c1ccnc(N2CCSCC2)c1)N1CCN(c2ccccc2)CC1,493.20273,[M+FA]-,20.0,val,O=C(Cn1ccnc1-c1ccnc(N2CCSCC2)c1)N1CCN(c2ccccc2)CC1 +494112,O=C(Cn1ccnc1-c1ccnc(N2CCSCC2)c1)N1CCN(c2ccccc2)CC1,493.20273,[M+FA]-,20.0,val,O=C(Cn1ccnc1-c1ccnc(N2CCSCC2)c1)N1CCN(c2ccccc2)CC1 +494113,O=C(Cn1ccnc1-c1ccnc(N2CCSCC2)c1)N1CCN(c2ccccc2)CC1,493.20273,[M+FA]-,60.0,val,O=C(Cn1ccnc1-c1ccnc(N2CCSCC2)c1)N1CCN(c2ccccc2)CC1 +494114,O=C(Cn1ccnc1-c1ccnc(N2CCSCC2)c1)N1CCN(c2ccccc2)CC1,493.20273,[M+FA]-,15.0,val,O=C(Cn1ccnc1-c1ccnc(N2CCSCC2)c1)N1CCN(c2ccccc2)CC1 +494115,O=C(Cn1ccnc1-c1ccnc(N2CCSCC2)c1)N1CCN(c2ccccc2)CC1,493.20273,[M+FA]-,20.0,val,O=C(Cn1ccnc1-c1ccnc(N2CCSCC2)c1)N1CCN(c2ccccc2)CC1 +494116,O=C(Cn1ccnc1-c1ccnc(N2CCSCC2)c1)N1CCN(c2ccccc2)CC1,493.20273,[M+FA]-,60.0,val,O=C(Cn1ccnc1-c1ccnc(N2CCSCC2)c1)N1CCN(c2ccccc2)CC1 +494117,O=C(Cn1ccnc1-c1ccnc(N2CCSCC2)c1)N1CCN(c2ccccc2)CC1,493.20273,[M+FA]-,15.0,val,O=C(Cn1ccnc1-c1ccnc(N2CCSCC2)c1)N1CCN(c2ccccc2)CC1 +494118,O=C(Cn1ccnc1-c1ccnc(N2CCSCC2)c1)N1CCN(c2ccccc2)CC1,493.20273,[M+FA]-,20.0,val,O=C(Cn1ccnc1-c1ccnc(N2CCSCC2)c1)N1CCN(c2ccccc2)CC1 +494119,O=C(Cn1ccnc1-c1ccnc(N2CCSCC2)c1)N1CCN(c2ccccc2)CC1,449.21181,[M+H]+,20.0,val,O=C(Cn1ccnc1-c1ccnc(N2CCSCC2)c1)N1CCN(c2ccccc2)CC1 +494120,O=C(Cn1ccnc1-c1ccnc(N2CCSCC2)c1)N1CCN(c2ccccc2)CC1,449.21181,[M+H]+,20.0,val,O=C(Cn1ccnc1-c1ccnc(N2CCSCC2)c1)N1CCN(c2ccccc2)CC1 +494121,O=C(Cn1ccnc1-c1ccnc(N2CCSCC2)c1)N1CCN(c2ccccc2)CC1,449.21181,[M+H]+,15.0,val,O=C(Cn1ccnc1-c1ccnc(N2CCSCC2)c1)N1CCN(c2ccccc2)CC1 +494122,O=C(Cn1ccnc1-c1ccnc(N2CCSCC2)c1)N1CCN(c2ccccc2)CC1,449.21181,[M+H]+,60.0,val,O=C(Cn1ccnc1-c1ccnc(N2CCSCC2)c1)N1CCN(c2ccccc2)CC1 +494123,O=C(Cn1ccnc1-c1ccnc(N2CCSCC2)c1)N1CCN(c2ccccc2)CC1,449.21181,[M+H]+,20.0,val,O=C(Cn1ccnc1-c1ccnc(N2CCSCC2)c1)N1CCN(c2ccccc2)CC1 +494124,O=C(Cn1ccnc1-c1ccnc(N2CCSCC2)c1)N1CCN(c2ccccc2)CC1,449.21181,[M+H]+,60.0,val,O=C(Cn1ccnc1-c1ccnc(N2CCSCC2)c1)N1CCN(c2ccccc2)CC1 +494125,O=C(Cn1ccnc1-c1ccnc(N2CCSCC2)c1)N1CCN(c2ccccc2)CC1,449.21181,[M+H]+,20.0,val,O=C(Cn1ccnc1-c1ccnc(N2CCSCC2)c1)N1CCN(c2ccccc2)CC1 +494126,Cc1nn(C(C)C)c(-c2cn3CCOc4c(ccc(-c5cn(C(C)(C)C(N)=O)nc5)c4)-c3n2)n1,505.23172,[M+FA]-,20.0,val,Cc1nc(-c2cn3c(n2)-c2ccc(-c4cnn(C(C)(C)C(N)=O)c4)cc2OCC3)n(C(C)C)n1 +494127,Cc1nn(C(C)C)c(-c2cn3CCOc4c(ccc(-c5cn(C(C)(C)C(N)=O)nc5)c4)-c3n2)n1,505.23172,[M+FA]-,20.0,val,Cc1nc(-c2cn3c(n2)-c2ccc(-c4cnn(C(C)(C)C(N)=O)c4)cc2OCC3)n(C(C)C)n1 +494128,Cc1nn(C(C)C)c(-c2cn3CCOc4c(ccc(-c5cn(C(C)(C)C(N)=O)nc5)c4)-c3n2)n1,505.23172,[M+FA]-,15.0,val,Cc1nc(-c2cn3c(n2)-c2ccc(-c4cnn(C(C)(C)C(N)=O)c4)cc2OCC3)n(C(C)C)n1 +494129,Cc1nn(C(C)C)c(-c2cn3CCOc4c(ccc(-c5cn(C(C)(C)C(N)=O)nc5)c4)-c3n2)n1,505.23172,[M+FA]-,20.0,val,Cc1nc(-c2cn3c(n2)-c2ccc(-c4cnn(C(C)(C)C(N)=O)c4)cc2OCC3)n(C(C)C)n1 +494130,Cc1nn(C(C)C)c(-c2cn3CCOc4c(ccc(-c5cn(C(C)(C)C(N)=O)nc5)c4)-c3n2)n1,461.2408,[M+H]+,20.0,val,Cc1nc(-c2cn3c(n2)-c2ccc(-c4cnn(C(C)(C)C(N)=O)c4)cc2OCC3)n(C(C)C)n1 +494131,Cc1nn(C(C)C)c(-c2cn3CCOc4c(ccc(-c5cn(C(C)(C)C(N)=O)nc5)c4)-c3n2)n1,461.2408,[M+H]+,20.0,val,Cc1nc(-c2cn3c(n2)-c2ccc(-c4cnn(C(C)(C)C(N)=O)c4)cc2OCC3)n(C(C)C)n1 +494132,Cc1nn(C(C)C)c(-c2cn3CCOc4c(ccc(-c5cn(C(C)(C)C(N)=O)nc5)c4)-c3n2)n1,461.2408,[M+H]+,60.0,val,Cc1nc(-c2cn3c(n2)-c2ccc(-c4cnn(C(C)(C)C(N)=O)c4)cc2OCC3)n(C(C)C)n1 +494133,Cc1nn(C(C)C)c(-c2cn3CCOc4c(ccc(-c5cn(C(C)(C)C(N)=O)nc5)c4)-c3n2)n1,461.2408,[M+H]+,20.0,val,Cc1nc(-c2cn3c(n2)-c2ccc(-c4cnn(C(C)(C)C(N)=O)c4)cc2OCC3)n(C(C)C)n1 +494134,Cc1nn(C(C)C)c(-c2cn3CCOc4c(ccc(-c5cn(C(C)(C)C(N)=O)nc5)c4)-c3n2)n1,461.2408,[M+H]+,45.0,val,Cc1nc(-c2cn3c(n2)-c2ccc(-c4cnn(C(C)(C)C(N)=O)c4)cc2OCC3)n(C(C)C)n1 +494135,Cc1nn(C(C)C)c(-c2cn3CCOc4c(ccc(-c5cn(C(C)(C)C(N)=O)nc5)c4)-c3n2)n1,461.2408,[M+H]+,20.0,val,Cc1nc(-c2cn3c(n2)-c2ccc(-c4cnn(C(C)(C)C(N)=O)c4)cc2OCC3)n(C(C)C)n1 +494136,Cc1nn(C(C)C)c(-c2cn3CCOc4c(ccc(-c5cn(C(C)(C)C(N)=O)nc5)c4)-c3n2)n1,461.2408,[M+H]+,45.0,val,Cc1nc(-c2cn3c(n2)-c2ccc(-c4cnn(C(C)(C)C(N)=O)c4)cc2OCC3)n(C(C)C)n1 +494137,N#CCC1CCN(c2nc(Nc3ccc(N4CCC(O)CC4)cc3)c3c(=O)[nH]ncc3n2)CC1,461.2408,[M+H]+,20.0,val,N#CCC1CCN(c2nc(Nc3ccc(N4CCC(O)CC4)cc3)c3c(=O)[nH]ncc3n2)CC1 +494138,N#CCC1CCN(c2nc(Nc3ccc(N4CCC(O)CC4)cc3)c3c(=O)[nH]ncc3n2)CC1,461.2408,[M+H]+,20.0,val,N#CCC1CCN(c2nc(Nc3ccc(N4CCC(O)CC4)cc3)c3c(=O)[nH]ncc3n2)CC1 +494139,N#CCC1CCN(c2nc(Nc3ccc(N4CCC(O)CC4)cc3)c3c(=O)[nH]ncc3n2)CC1,461.2408,[M+H]+,60.0,val,N#CCC1CCN(c2nc(Nc3ccc(N4CCC(O)CC4)cc3)c3c(=O)[nH]ncc3n2)CC1 +494140,N#CCC1CCN(c2nc(Nc3ccc(N4CCC(O)CC4)cc3)c3c(=O)[nH]ncc3n2)CC1,461.2408,[M+H]+,20.0,val,N#CCC1CCN(c2nc(Nc3ccc(N4CCC(O)CC4)cc3)c3c(=O)[nH]ncc3n2)CC1 +494141,N#CCC1CCN(c2nc(Nc3ccc(N4CCC(O)CC4)cc3)c3c(=O)[nH]ncc3n2)CC1,461.2408,[M+H]+,60.0,val,N#CCC1CCN(c2nc(Nc3ccc(N4CCC(O)CC4)cc3)c3c(=O)[nH]ncc3n2)CC1 +494142,N#CCC1CCN(c2nc(Nc3ccc(N4CCC(O)CC4)cc3)c3c(=O)[nH]ncc3n2)CC1,461.2408,[M+H]+,20.0,val,N#CCC1CCN(c2nc(Nc3ccc(N4CCC(O)CC4)cc3)c3c(=O)[nH]ncc3n2)CC1 +494143,CC(=O)OC[C@@]12C(=O)C[C@@H](C)[C@]3(C[C@@H](c4cocc4)OC3=O)[C@H]1CC[C@H](OC(C)=O)[C@]21CO1,505.17153,[M+FA]-,20.0,val,CC(=O)OC[C@@]12C(=O)C[C@@H](C)[C@]3(C[C@@H](c4ccoc4)OC3=O)[C@H]1CC[C@H](OC(C)=O)[C@]21CO1 +494144,CC(=O)OC[C@@]12C(=O)C[C@@H](C)[C@]3(C[C@@H](c4cocc4)OC3=O)[C@H]1CC[C@H](OC(C)=O)[C@]21CO1,505.17153,[M+FA]-,60.0,val,CC(=O)OC[C@@]12C(=O)C[C@@H](C)[C@]3(C[C@@H](c4ccoc4)OC3=O)[C@H]1CC[C@H](OC(C)=O)[C@]21CO1 +494145,CC(=O)OC[C@@]12C(=O)C[C@@H](C)[C@]3(C[C@@H](c4cocc4)OC3=O)[C@H]1CC[C@H](OC(C)=O)[C@]21CO1,505.17153,[M+FA]-,15.0,val,CC(=O)OC[C@@]12C(=O)C[C@@H](C)[C@]3(C[C@@H](c4ccoc4)OC3=O)[C@H]1CC[C@H](OC(C)=O)[C@]21CO1 +494146,CC(=O)OC[C@@]12C(=O)C[C@@H](C)[C@]3(C[C@@H](c4cocc4)OC3=O)[C@H]1CC[C@H](OC(C)=O)[C@]21CO1,505.17153,[M+FA]-,20.0,val,CC(=O)OC[C@@]12C(=O)C[C@@H](C)[C@]3(C[C@@H](c4ccoc4)OC3=O)[C@H]1CC[C@H](OC(C)=O)[C@]21CO1 +494147,CC(=O)OC[C@@]12C(=O)C[C@@H](C)[C@]3(C[C@@H](c4cocc4)OC3=O)[C@H]1CC[C@H](OC(C)=O)[C@]21CO1,461.18061,[M+H]+,20.0,val,CC(=O)OC[C@@]12C(=O)C[C@@H](C)[C@]3(C[C@@H](c4ccoc4)OC3=O)[C@H]1CC[C@H](OC(C)=O)[C@]21CO1 +494148,CC(=O)OC[C@@]12C(=O)C[C@@H](C)[C@]3(C[C@@H](c4cocc4)OC3=O)[C@H]1CC[C@H](OC(C)=O)[C@]21CO1,461.18061,[M+H]+,20.0,val,CC(=O)OC[C@@]12C(=O)C[C@@H](C)[C@]3(C[C@@H](c4ccoc4)OC3=O)[C@H]1CC[C@H](OC(C)=O)[C@]21CO1 +494149,CC(=O)OC[C@@]12C(=O)C[C@@H](C)[C@]3(C[C@@H](c4cocc4)OC3=O)[C@H]1CC[C@H](OC(C)=O)[C@]21CO1,461.18061,[M+H]+,60.0,val,CC(=O)OC[C@@]12C(=O)C[C@@H](C)[C@]3(C[C@@H](c4ccoc4)OC3=O)[C@H]1CC[C@H](OC(C)=O)[C@]21CO1 +494150,CC(=O)OC[C@@]12C(=O)C[C@@H](C)[C@]3(C[C@@H](c4cocc4)OC3=O)[C@H]1CC[C@H](OC(C)=O)[C@]21CO1,461.18061,[M+H]+,15.0,val,CC(=O)OC[C@@]12C(=O)C[C@@H](C)[C@]3(C[C@@H](c4ccoc4)OC3=O)[C@H]1CC[C@H](OC(C)=O)[C@]21CO1 +494151,CC(=O)OC[C@@]12C(=O)C[C@@H](C)[C@]3(C[C@@H](c4cocc4)OC3=O)[C@H]1CC[C@H](OC(C)=O)[C@]21CO1,461.18061,[M+H]+,20.0,val,CC(=O)OC[C@@]12C(=O)C[C@@H](C)[C@]3(C[C@@H](c4ccoc4)OC3=O)[C@H]1CC[C@H](OC(C)=O)[C@]21CO1 +494152,CC(=O)OC[C@@]12C(=O)C[C@@H](C)[C@]3(C[C@@H](c4cocc4)OC3=O)[C@H]1CC[C@H](OC(C)=O)[C@]21CO1,461.18061,[M+H]+,60.0,val,CC(=O)OC[C@@]12C(=O)C[C@@H](C)[C@]3(C[C@@H](c4ccoc4)OC3=O)[C@H]1CC[C@H](OC(C)=O)[C@]21CO1 +494153,CC(=O)OC[C@@]12C(=O)C[C@@H](C)[C@]3(C[C@@H](c4cocc4)OC3=O)[C@H]1CC[C@H](OC(C)=O)[C@]21CO1,461.18061,[M+H]+,15.0,val,CC(=O)OC[C@@]12C(=O)C[C@@H](C)[C@]3(C[C@@H](c4ccoc4)OC3=O)[C@H]1CC[C@H](OC(C)=O)[C@]21CO1 +494154,CC(=O)OC[C@@]12C(=O)C[C@@H](C)[C@]3(C[C@@H](c4cocc4)OC3=O)[C@H]1CC[C@H](OC(C)=O)[C@]21CO1,461.18061,[M+H]+,20.0,val,CC(=O)OC[C@@]12C(=O)C[C@@H](C)[C@]3(C[C@@H](c4ccoc4)OC3=O)[C@H]1CC[C@H](OC(C)=O)[C@]21CO1 +494155,CC(=O)OC[C@@]12C(=O)C[C@@H](C)[C@]3(C[C@@H](c4cocc4)OC3=O)[C@H]1CC[C@H](OC(C)=O)[C@]21CO1,478.20716,[M+NH4]+,20.0,val,CC(=O)OC[C@@]12C(=O)C[C@@H](C)[C@]3(C[C@@H](c4ccoc4)OC3=O)[C@H]1CC[C@H](OC(C)=O)[C@]21CO1 +494156,CC(=O)OC[C@@]12C(=O)C[C@@H](C)[C@]3(C[C@@H](c4cocc4)OC3=O)[C@H]1CC[C@H](OC(C)=O)[C@]21CO1,478.20716,[M+NH4]+,20.0,val,CC(=O)OC[C@@]12C(=O)C[C@@H](C)[C@]3(C[C@@H](c4ccoc4)OC3=O)[C@H]1CC[C@H](OC(C)=O)[C@]21CO1 +494157,CC(=O)OC[C@@]12C(=O)C[C@@H](C)[C@]3(C[C@@H](c4cocc4)OC3=O)[C@H]1CC[C@H](OC(C)=O)[C@]21CO1,478.20716,[M+NH4]+,60.0,val,CC(=O)OC[C@@]12C(=O)C[C@@H](C)[C@]3(C[C@@H](c4ccoc4)OC3=O)[C@H]1CC[C@H](OC(C)=O)[C@]21CO1 +494158,CC(=O)OC[C@@]12C(=O)C[C@@H](C)[C@]3(C[C@@H](c4cocc4)OC3=O)[C@H]1CC[C@H](OC(C)=O)[C@]21CO1,478.20716,[M+NH4]+,15.0,val,CC(=O)OC[C@@]12C(=O)C[C@@H](C)[C@]3(C[C@@H](c4ccoc4)OC3=O)[C@H]1CC[C@H](OC(C)=O)[C@]21CO1 +494159,CC(=O)OC[C@@]12C(=O)C[C@@H](C)[C@]3(C[C@@H](c4cocc4)OC3=O)[C@H]1CC[C@H](OC(C)=O)[C@]21CO1,478.20716,[M+NH4]+,20.0,val,CC(=O)OC[C@@]12C(=O)C[C@@H](C)[C@]3(C[C@@H](c4ccoc4)OC3=O)[C@H]1CC[C@H](OC(C)=O)[C@]21CO1 +494160,CC(=O)OC[C@@]12C(=O)C[C@@H](C)[C@]3(C[C@@H](c4cocc4)OC3=O)[C@H]1CC[C@H](OC(C)=O)[C@]21CO1,478.20716,[M+NH4]+,60.0,val,CC(=O)OC[C@@]12C(=O)C[C@@H](C)[C@]3(C[C@@H](c4ccoc4)OC3=O)[C@H]1CC[C@H](OC(C)=O)[C@]21CO1 +494161,CC(=O)OC[C@@]12C(=O)C[C@@H](C)[C@]3(C[C@@H](c4cocc4)OC3=O)[C@H]1CC[C@H](OC(C)=O)[C@]21CO1,478.20716,[M+NH4]+,15.0,val,CC(=O)OC[C@@]12C(=O)C[C@@H](C)[C@]3(C[C@@H](c4ccoc4)OC3=O)[C@H]1CC[C@H](OC(C)=O)[C@]21CO1 +494162,CC(=O)OC[C@@]12C(=O)C[C@@H](C)[C@]3(C[C@@H](c4cocc4)OC3=O)[C@H]1CC[C@H](OC(C)=O)[C@]21CO1,478.20716,[M+NH4]+,20.0,val,CC(=O)OC[C@@]12C(=O)C[C@@H](C)[C@]3(C[C@@H](c4ccoc4)OC3=O)[C@H]1CC[C@H](OC(C)=O)[C@]21CO1 +494163,CC(=O)OC[C@@]12C(=O)C[C@@H](C)[C@]3(C[C@@H](c4cocc4)OC3=O)[C@H]1CC[C@H](OC(C)=O)[C@]21CO1,483.16255,[M+Na]+,20.0,val,CC(=O)OC[C@@]12C(=O)C[C@@H](C)[C@]3(C[C@@H](c4ccoc4)OC3=O)[C@H]1CC[C@H](OC(C)=O)[C@]21CO1 +494164,CC(=O)OC[C@@]12C(=O)C[C@@H](C)[C@]3(C[C@@H](c4cocc4)OC3=O)[C@H]1CC[C@H](OC(C)=O)[C@]21CO1,483.16255,[M+Na]+,20.0,val,CC(=O)OC[C@@]12C(=O)C[C@@H](C)[C@]3(C[C@@H](c4ccoc4)OC3=O)[C@H]1CC[C@H](OC(C)=O)[C@]21CO1 +494165,CC(=O)OC[C@@]12C(=O)C[C@@H](C)[C@]3(C[C@@H](c4cocc4)OC3=O)[C@H]1CC[C@H](OC(C)=O)[C@]21CO1,483.16255,[M+Na]+,60.0,val,CC(=O)OC[C@@]12C(=O)C[C@@H](C)[C@]3(C[C@@H](c4ccoc4)OC3=O)[C@H]1CC[C@H](OC(C)=O)[C@]21CO1 +494166,CC(=O)OC[C@@]12C(=O)C[C@@H](C)[C@]3(C[C@@H](c4cocc4)OC3=O)[C@H]1CC[C@H](OC(C)=O)[C@]21CO1,483.16255,[M+Na]+,20.0,val,CC(=O)OC[C@@]12C(=O)C[C@@H](C)[C@]3(C[C@@H](c4ccoc4)OC3=O)[C@H]1CC[C@H](OC(C)=O)[C@]21CO1 +494167,CC(=O)OC[C@@]12C(=O)C[C@@H](C)[C@]3(C[C@@H](c4cocc4)OC3=O)[C@H]1CC[C@H](OC(C)=O)[C@]21CO1,483.16255,[M+Na]+,45.0,val,CC(=O)OC[C@@]12C(=O)C[C@@H](C)[C@]3(C[C@@H](c4ccoc4)OC3=O)[C@H]1CC[C@H](OC(C)=O)[C@]21CO1 +494168,OC[C@H]1O[C@@H](c2cc(Cc3ccc(OCCOC4CC4)cc3)c(Cl)cc2)[C@H](O)[C@@H](O)[C@@H]1O,509.15838,[M+FA]-,20.0,val,OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(OCCOC4CC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O +494169,OC[C@H]1O[C@@H](c2cc(Cc3ccc(OCCOC4CC4)cc3)c(Cl)cc2)[C@H](O)[C@@H](O)[C@@H]1O,509.15838,[M+FA]-,20.0,val,OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(OCCOC4CC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O +494170,OC[C@H]1O[C@@H](c2cc(Cc3ccc(OCCOC4CC4)cc3)c(Cl)cc2)[C@H](O)[C@@H](O)[C@@H]1O,509.15838,[M+FA]-,60.0,val,OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(OCCOC4CC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O +494171,OC[C@H]1O[C@@H](c2cc(Cc3ccc(OCCOC4CC4)cc3)c(Cl)cc2)[C@H](O)[C@@H](O)[C@@H]1O,509.15838,[M+FA]-,15.0,val,OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(OCCOC4CC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O +494172,OC[C@H]1O[C@@H](c2cc(Cc3ccc(OCCOC4CC4)cc3)c(Cl)cc2)[C@H](O)[C@@H](O)[C@@H]1O,509.15838,[M+FA]-,20.0,val,OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(OCCOC4CC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O +494173,OC[C@H]1O[C@@H](c2cc(Cc3ccc(OCCOC4CC4)cc3)c(Cl)cc2)[C@H](O)[C@@H](O)[C@@H]1O,465.16746,[M+H]+,15.0,val,OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(OCCOC4CC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O +494174,OC[C@H]1O[C@@H](c2cc(Cc3ccc(OCCOC4CC4)cc3)c(Cl)cc2)[C@H](O)[C@@H](O)[C@@H]1O,465.16746,[M+H]+,15.0,val,OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(OCCOC4CC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O +494175,OC[C@H]1O[C@@H](c2cc(Cc3ccc(OCCOC4CC4)cc3)c(Cl)cc2)[C@H](O)[C@@H](O)[C@@H]1O,465.16746,[M+H]+,20.0,val,OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(OCCOC4CC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O +494176,OC[C@H]1O[C@@H](c2cc(Cc3ccc(OCCOC4CC4)cc3)c(Cl)cc2)[C@H](O)[C@@H](O)[C@@H]1O,465.16746,[M+H]+,60.0,val,OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(OCCOC4CC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O +494177,OC[C@H]1O[C@@H](c2cc(Cc3ccc(OCCOC4CC4)cc3)c(Cl)cc2)[C@H](O)[C@@H](O)[C@@H]1O,465.16746,[M+H]+,15.0,val,OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(OCCOC4CC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O +494178,OC[C@H]1O[C@@H](c2cc(Cc3ccc(OCCOC4CC4)cc3)c(Cl)cc2)[C@H](O)[C@@H](O)[C@@H]1O,482.194,[M+NH4]+,20.0,val,OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(OCCOC4CC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O +494179,OC[C@H]1O[C@@H](c2cc(Cc3ccc(OCCOC4CC4)cc3)c(Cl)cc2)[C@H](O)[C@@H](O)[C@@H]1O,482.194,[M+NH4]+,20.0,val,OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(OCCOC4CC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O +494180,OC[C@H]1O[C@@H](c2cc(Cc3ccc(OCCOC4CC4)cc3)c(Cl)cc2)[C@H](O)[C@@H](O)[C@@H]1O,482.194,[M+NH4]+,60.0,val,OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(OCCOC4CC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O +494181,OC[C@H]1O[C@@H](c2cc(Cc3ccc(OCCOC4CC4)cc3)c(Cl)cc2)[C@H](O)[C@@H](O)[C@@H]1O,482.194,[M+NH4]+,15.0,val,OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(OCCOC4CC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O +494182,OC[C@H]1O[C@@H](c2cc(Cc3ccc(OCCOC4CC4)cc3)c(Cl)cc2)[C@H](O)[C@@H](O)[C@@H]1O,482.194,[M+NH4]+,20.0,val,OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(OCCOC4CC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O +494183,CON(C)Cc1c2C[C@H]3C[C@H]4[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C3=C(O)c2c(O)cc1,486.18819,[M-H]-,20.0,val,CON(C)Cc1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O +494184,CON(C)Cc1c2C[C@H]3C[C@H]4[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C3=C(O)c2c(O)cc1,486.18819,[M-H]-,20.0,val,CON(C)Cc1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O +494185,CON(C)Cc1c2C[C@H]3C[C@H]4[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C3=C(O)c2c(O)cc1,486.18819,[M-H]-,60.0,val,CON(C)Cc1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O +494186,CON(C)Cc1c2C[C@H]3C[C@H]4[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C3=C(O)c2c(O)cc1,486.18819,[M-H]-,30.0,val,CON(C)Cc1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O +494187,CON(C)Cc1c2C[C@H]3C[C@H]4[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C3=C(O)c2c(O)cc1,486.18819,[M-H]-,20.0,val,CON(C)Cc1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O +494188,CON(C)Cc1c2C[C@H]3C[C@H]4[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C3=C(O)c2c(O)cc1,488.20274,[M+H]+,20.0,val,CON(C)Cc1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O +494189,CON(C)Cc1c2C[C@H]3C[C@H]4[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C3=C(O)c2c(O)cc1,488.20274,[M+H]+,20.0,val,CON(C)Cc1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O +494190,CON(C)Cc1c2C[C@H]3C[C@H]4[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C3=C(O)c2c(O)cc1,488.20274,[M+H]+,60.0,val,CON(C)Cc1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O +494191,CON(C)Cc1c2C[C@H]3C[C@H]4[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C3=C(O)c2c(O)cc1,488.20274,[M+H]+,30.0,val,CON(C)Cc1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O +494192,CON(C)Cc1c2C[C@H]3C[C@H]4[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C3=C(O)c2c(O)cc1,488.20274,[M+H]+,20.0,val,CON(C)Cc1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O +494193,CON(C)Cc1c2C[C@H]3C[C@H]4[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C3=C(O)c2c(O)cc1,488.20274,[M+H]+,60.0,val,CON(C)Cc1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O +494194,CON(C)Cc1c2C[C@H]3C[C@H]4[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C3=C(O)c2c(O)cc1,488.20274,[M+H]+,30.0,val,CON(C)Cc1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O +494195,CON(C)Cc1c2C[C@H]3C[C@H]4[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C3=C(O)c2c(O)cc1,488.20274,[M+H]+,20.0,val,CON(C)Cc1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O +494196,CCOc1ccc(C2(CNC(=O)NC3CCc4c3cccc4O)CCOCC2)cc1,409.21328,[M-H]-,20.0,val,CCOc1ccc(C2(CNC(=O)NC3CCc4c(O)cccc43)CCOCC2)cc1 +494197,CCOc1ccc(C2(CNC(=O)NC3CCc4c3cccc4O)CCOCC2)cc1,409.21328,[M-H]-,20.0,val,CCOc1ccc(C2(CNC(=O)NC3CCc4c(O)cccc43)CCOCC2)cc1 +494198,CCOc1ccc(C2(CNC(=O)NC3CCc4c3cccc4O)CCOCC2)cc1,409.21328,[M-H]-,60.0,val,CCOc1ccc(C2(CNC(=O)NC3CCc4c(O)cccc43)CCOCC2)cc1 +494199,CCOc1ccc(C2(CNC(=O)NC3CCc4c3cccc4O)CCOCC2)cc1,409.21328,[M-H]-,20.0,val,CCOc1ccc(C2(CNC(=O)NC3CCc4c(O)cccc43)CCOCC2)cc1 +494200,CCOc1ccc(C2(CNC(=O)NC3CCc4c3cccc4O)CCOCC2)cc1,409.21328,[M-H]-,45.0,val,CCOc1ccc(C2(CNC(=O)NC3CCc4c(O)cccc43)CCOCC2)cc1 +494201,CCOc1ccc(C2(CNC(=O)NC3CCc4c3cccc4O)CCOCC2)cc1,409.21328,[M-H]-,60.0,val,CCOc1ccc(C2(CNC(=O)NC3CCc4c(O)cccc43)CCOCC2)cc1 +494202,CCOc1ccc(C2(CNC(=O)NC3CCc4c3cccc4O)CCOCC2)cc1,409.21328,[M-H]-,20.0,val,CCOc1ccc(C2(CNC(=O)NC3CCc4c(O)cccc43)CCOCC2)cc1 +494203,CCOc1ccc(C2(CNC(=O)NC3CCc4c3cccc4O)CCOCC2)cc1,409.21328,[M-H]-,45.0,val,CCOc1ccc(C2(CNC(=O)NC3CCc4c(O)cccc43)CCOCC2)cc1 +494204,CCOc1ccc(C2(CNC(=O)NC3CCc4c3cccc4O)CCOCC2)cc1,455.21876,[M+FA]-,20.0,val,CCOc1ccc(C2(CNC(=O)NC3CCc4c(O)cccc43)CCOCC2)cc1 +494205,CCOc1ccc(C2(CNC(=O)NC3CCc4c3cccc4O)CCOCC2)cc1,455.21876,[M+FA]-,20.0,val,CCOc1ccc(C2(CNC(=O)NC3CCc4c(O)cccc43)CCOCC2)cc1 +494206,CCOc1ccc(C2(CNC(=O)NC3CCc4c3cccc4O)CCOCC2)cc1,455.21876,[M+FA]-,60.0,val,CCOc1ccc(C2(CNC(=O)NC3CCc4c(O)cccc43)CCOCC2)cc1 +494207,CCOc1ccc(C2(CNC(=O)NC3CCc4c3cccc4O)CCOCC2)cc1,455.21876,[M+FA]-,15.0,val,CCOc1ccc(C2(CNC(=O)NC3CCc4c(O)cccc43)CCOCC2)cc1 +494208,CCOc1ccc(C2(CNC(=O)NC3CCc4c3cccc4O)CCOCC2)cc1,455.21876,[M+FA]-,20.0,val,CCOc1ccc(C2(CNC(=O)NC3CCc4c(O)cccc43)CCOCC2)cc1 +494209,CCOc1ccc(C2(CNC(=O)NC3CCc4c3cccc4O)CCOCC2)cc1,411.22783,[M+H]+,20.0,val,CCOc1ccc(C2(CNC(=O)NC3CCc4c(O)cccc43)CCOCC2)cc1 +494210,CCOc1ccc(C2(CNC(=O)NC3CCc4c3cccc4O)CCOCC2)cc1,411.22783,[M+H]+,20.0,val,CCOc1ccc(C2(CNC(=O)NC3CCc4c(O)cccc43)CCOCC2)cc1 +494211,CCOc1ccc(C2(CNC(=O)NC3CCc4c3cccc4O)CCOCC2)cc1,411.22783,[M+H]+,30.0,val,CCOc1ccc(C2(CNC(=O)NC3CCc4c(O)cccc43)CCOCC2)cc1 +494212,CCOc1ccc(C2(CNC(=O)NC3CCc4c3cccc4O)CCOCC2)cc1,411.22783,[M+H]+,60.0,val,CCOc1ccc(C2(CNC(=O)NC3CCc4c(O)cccc43)CCOCC2)cc1 +494213,CCOc1ccc(C2(CNC(=O)NC3CCc4c3cccc4O)CCOCC2)cc1,411.22783,[M+H]+,15.0,val,CCOc1ccc(C2(CNC(=O)NC3CCc4c(O)cccc43)CCOCC2)cc1 +494214,CCOc1ccc(C2(CNC(=O)NC3CCc4c3cccc4O)CCOCC2)cc1,411.22783,[M+H]+,20.0,val,CCOc1ccc(C2(CNC(=O)NC3CCc4c(O)cccc43)CCOCC2)cc1 +494215,CCOc1ccc(C2(CNC(=O)NC3CCc4c3cccc4O)CCOCC2)cc1,411.22783,[M+H]+,60.0,val,CCOc1ccc(C2(CNC(=O)NC3CCc4c(O)cccc43)CCOCC2)cc1 +494216,CCOc1ccc(C2(CNC(=O)NC3CCc4c3cccc4O)CCOCC2)cc1,411.22783,[M+H]+,20.0,val,CCOc1ccc(C2(CNC(=O)NC3CCc4c(O)cccc43)CCOCC2)cc1 +494217,COC(=O)C(Cc1ccccc1)NC(=O)CCNC(=O)c1ccc(C(C)(C)C)cc1,409.21328,[M-H]-,20.0,val,COC(=O)C(Cc1ccccc1)NC(=O)CCNC(=O)c1ccc(C(C)(C)C)cc1 +494218,COC(=O)C(Cc1ccccc1)NC(=O)CCNC(=O)c1ccc(C(C)(C)C)cc1,409.21328,[M-H]-,20.0,val,COC(=O)C(Cc1ccccc1)NC(=O)CCNC(=O)c1ccc(C(C)(C)C)cc1 +494219,COC(=O)C(Cc1ccccc1)NC(=O)CCNC(=O)c1ccc(C(C)(C)C)cc1,409.21328,[M-H]-,60.0,val,COC(=O)C(Cc1ccccc1)NC(=O)CCNC(=O)c1ccc(C(C)(C)C)cc1 +494220,COC(=O)C(Cc1ccccc1)NC(=O)CCNC(=O)c1ccc(C(C)(C)C)cc1,409.21328,[M-H]-,15.0,val,COC(=O)C(Cc1ccccc1)NC(=O)CCNC(=O)c1ccc(C(C)(C)C)cc1 +494221,COC(=O)C(Cc1ccccc1)NC(=O)CCNC(=O)c1ccc(C(C)(C)C)cc1,409.21328,[M-H]-,20.0,val,COC(=O)C(Cc1ccccc1)NC(=O)CCNC(=O)c1ccc(C(C)(C)C)cc1 +494222,COC(=O)C(CC(C)C)NC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C)cc1,409.21328,[M-H]-,20.0,val,COC(=O)C(CC(C)C)NC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C)cc1 +494223,COC(=O)C(CC(C)C)NC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C)cc1,409.21328,[M-H]-,20.0,val,COC(=O)C(CC(C)C)NC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C)cc1 +494224,COC(=O)C(CC(C)C)NC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C)cc1,409.21328,[M-H]-,60.0,val,COC(=O)C(CC(C)C)NC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C)cc1 +494225,COC(=O)C(CC(C)C)NC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C)cc1,409.21328,[M-H]-,30.0,val,COC(=O)C(CC(C)C)NC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C)cc1 +494226,COC(=O)C(CC(C)C)NC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C)cc1,409.21328,[M-H]-,20.0,val,COC(=O)C(CC(C)C)NC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C)cc1 +494227,COC(=O)C(CC(C)C)NC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C)cc1,455.21876,[M+FA]-,20.0,val,COC(=O)C(CC(C)C)NC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C)cc1 +494228,COC(=O)C(CC(C)C)NC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C)cc1,455.21876,[M+FA]-,20.0,val,COC(=O)C(CC(C)C)NC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C)cc1 +494229,COC(=O)C(CC(C)C)NC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C)cc1,455.21876,[M+FA]-,60.0,val,COC(=O)C(CC(C)C)NC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C)cc1 +494230,COC(=O)C(CC(C)C)NC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C)cc1,455.21876,[M+FA]-,15.0,val,COC(=O)C(CC(C)C)NC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C)cc1 +494231,COC(=O)C(CC(C)C)NC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C)cc1,455.21876,[M+FA]-,20.0,val,COC(=O)C(CC(C)C)NC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C)cc1 +494232,COC(=O)CCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1,409.21328,[M-H]-,20.0,val,COC(=O)CCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1 +494233,COC(=O)CCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1,409.21328,[M-H]-,20.0,val,COC(=O)CCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1 +494234,COC(=O)CCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1,409.21328,[M-H]-,60.0,val,COC(=O)CCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1 +494235,COC(=O)CCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1,409.21328,[M-H]-,15.0,val,COC(=O)CCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1 +494236,COC(=O)CCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1,409.21328,[M-H]-,20.0,val,COC(=O)CCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1 +494237,COC(=O)CCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1,455.21876,[M+FA]-,20.0,val,COC(=O)CCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1 +494238,COC(=O)CCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1,455.21876,[M+FA]-,20.0,val,COC(=O)CCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1 +494239,COC(=O)CCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1,455.21876,[M+FA]-,60.0,val,COC(=O)CCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1 +494240,COC(=O)CCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1,455.21876,[M+FA]-,15.0,val,COC(=O)CCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1 +494241,COC(=O)CCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1,455.21876,[M+FA]-,20.0,val,COC(=O)CCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1 +494242,COC(=O)C(CC(C)C)NC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C)cc1,411.22783,[M+H]+,20.0,val,COC(=O)C(CC(C)C)NC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C)cc1 +494243,COC(=O)C(CC(C)C)NC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C)cc1,411.22783,[M+H]+,20.0,val,COC(=O)C(CC(C)C)NC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C)cc1 +494244,COC(=O)C(CC(C)C)NC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C)cc1,411.22783,[M+H]+,60.0,val,COC(=O)C(CC(C)C)NC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C)cc1 +494245,COC(=O)C(CC(C)C)NC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C)cc1,411.22783,[M+H]+,15.0,val,COC(=O)C(CC(C)C)NC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C)cc1 +494246,COC(=O)C(CC(C)C)NC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C)cc1,411.22783,[M+H]+,20.0,val,COC(=O)C(CC(C)C)NC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C)cc1 +494247,COC(=O)C(Cc1ccccc1)NC(=O)CCNC(=O)c1ccc(C(C)(C)C)cc1,411.22783,[M+H]+,20.0,val,COC(=O)C(Cc1ccccc1)NC(=O)CCNC(=O)c1ccc(C(C)(C)C)cc1 +494248,COC(=O)C(Cc1ccccc1)NC(=O)CCNC(=O)c1ccc(C(C)(C)C)cc1,411.22783,[M+H]+,20.0,val,COC(=O)C(Cc1ccccc1)NC(=O)CCNC(=O)c1ccc(C(C)(C)C)cc1 +494249,COC(=O)C(Cc1ccccc1)NC(=O)CCNC(=O)c1ccc(C(C)(C)C)cc1,411.22783,[M+H]+,60.0,val,COC(=O)C(Cc1ccccc1)NC(=O)CCNC(=O)c1ccc(C(C)(C)C)cc1 +494250,COC(=O)C(Cc1ccccc1)NC(=O)CCNC(=O)c1ccc(C(C)(C)C)cc1,411.22783,[M+H]+,30.0,val,COC(=O)C(Cc1ccccc1)NC(=O)CCNC(=O)c1ccc(C(C)(C)C)cc1 +494251,COC(=O)C(Cc1ccccc1)NC(=O)CCNC(=O)c1ccc(C(C)(C)C)cc1,411.22783,[M+H]+,20.0,val,COC(=O)C(Cc1ccccc1)NC(=O)CCNC(=O)c1ccc(C(C)(C)C)cc1 +494252,COC(=O)C(Cc1ccccc1)NC(=O)CCNC(=O)c1ccc(C(C)(C)C)cc1,411.22783,[M+H]+,60.0,val,COC(=O)C(Cc1ccccc1)NC(=O)CCNC(=O)c1ccc(C(C)(C)C)cc1 +494253,COC(=O)C(Cc1ccccc1)NC(=O)CCNC(=O)c1ccc(C(C)(C)C)cc1,411.22783,[M+H]+,30.0,val,COC(=O)C(Cc1ccccc1)NC(=O)CCNC(=O)c1ccc(C(C)(C)C)cc1 +494254,COC(=O)C(Cc1ccccc1)NC(=O)CCNC(=O)c1ccc(C(C)(C)C)cc1,411.22783,[M+H]+,20.0,val,COC(=O)C(Cc1ccccc1)NC(=O)CCNC(=O)c1ccc(C(C)(C)C)cc1 +494255,COC(=O)CCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1,411.22783,[M+H]+,20.0,val,COC(=O)CCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1 +494256,COC(=O)CCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1,411.22783,[M+H]+,20.0,val,COC(=O)CCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1 +494257,COC(=O)CCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1,411.22783,[M+H]+,60.0,val,COC(=O)CCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1 +494258,COC(=O)CCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1,411.22783,[M+H]+,15.0,val,COC(=O)CCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1 +494259,COC(=O)CCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1,411.22783,[M+H]+,20.0,val,COC(=O)CCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1 +494260,COC(=O)CCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1,411.22783,[M+H]+,60.0,val,COC(=O)CCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1 +494261,COC(=O)CCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1,411.22783,[M+H]+,15.0,val,COC(=O)CCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1 +494262,COC(=O)CCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1,411.22783,[M+H]+,20.0,val,COC(=O)CCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1 +494263,CCCCOc1ccc(C(=O)NCC2CCN(C(=O)Oc3ccccc3)CC2)cc1,455.21876,[M+FA]-,20.0,val,CCCCOc1ccc(C(=O)NCC2CCN(C(=O)Oc3ccccc3)CC2)cc1 +494264,CCCCOc1ccc(C(=O)NCC2CCN(C(=O)Oc3ccccc3)CC2)cc1,455.21876,[M+FA]-,60.0,val,CCCCOc1ccc(C(=O)NCC2CCN(C(=O)Oc3ccccc3)CC2)cc1 +494265,CCCCOc1ccc(C(=O)NCC2CCN(C(=O)Oc3ccccc3)CC2)cc1,455.21876,[M+FA]-,15.0,val,CCCCOc1ccc(C(=O)NCC2CCN(C(=O)Oc3ccccc3)CC2)cc1 +494266,CCCCOc1ccc(C(=O)NCC2CCN(C(=O)Oc3ccccc3)CC2)cc1,455.21876,[M+FA]-,20.0,val,CCCCOc1ccc(C(=O)NCC2CCN(C(=O)Oc3ccccc3)CC2)cc1 +494267,CC1(C)Cc2cccc(OCc3ccc(C(=O)NCCN4CCOCC4)cc3)c2O1,411.22783,[M+H]+,20.0,val,CC1(C)Cc2cccc(OCc3ccc(C(=O)NCCN4CCOCC4)cc3)c2O1 +494268,CC1(C)Cc2cccc(OCc3ccc(C(=O)NCCN4CCOCC4)cc3)c2O1,411.22783,[M+H]+,20.0,val,CC1(C)Cc2cccc(OCc3ccc(C(=O)NCCN4CCOCC4)cc3)c2O1 +494269,CC1(C)Cc2cccc(OCc3ccc(C(=O)NCCN4CCOCC4)cc3)c2O1,411.22783,[M+H]+,30.0,val,CC1(C)Cc2cccc(OCc3ccc(C(=O)NCCN4CCOCC4)cc3)c2O1 +494270,CC1(C)Cc2cccc(OCc3ccc(C(=O)NCCN4CCOCC4)cc3)c2O1,411.22783,[M+H]+,60.0,val,CC1(C)Cc2cccc(OCc3ccc(C(=O)NCCN4CCOCC4)cc3)c2O1 +494271,CC1(C)Cc2cccc(OCc3ccc(C(=O)NCCN4CCOCC4)cc3)c2O1,411.22783,[M+H]+,20.0,val,CC1(C)Cc2cccc(OCc3ccc(C(=O)NCCN4CCOCC4)cc3)c2O1 +494272,CC1(C)Cc2cccc(OCc3ccc(C(=O)NCCN4CCOCC4)cc3)c2O1,411.22783,[M+H]+,45.0,val,CC1(C)Cc2cccc(OCc3ccc(C(=O)NCCN4CCOCC4)cc3)c2O1 +494273,CC1(C)Cc2cccc(OCc3ccc(C(=O)NCCN4CCOCC4)cc3)c2O1,411.22783,[M+H]+,60.0,val,CC1(C)Cc2cccc(OCc3ccc(C(=O)NCCN4CCOCC4)cc3)c2O1 +494274,CC1(C)Cc2cccc(OCc3ccc(C(=O)NCCN4CCOCC4)cc3)c2O1,411.22783,[M+H]+,20.0,val,CC1(C)Cc2cccc(OCc3ccc(C(=O)NCCN4CCOCC4)cc3)c2O1 +494275,COc1ccc(C(=O)N2CCCC2COc2ccc(C(=O)NC(C)C)cc2)c(C)c1,411.22783,[M+H]+,20.0,val,COc1ccc(C(=O)N2CCCC2COc2ccc(C(=O)NC(C)C)cc2)c(C)c1 +494276,COc1ccc(C(=O)N2CCCC2COc2ccc(C(=O)NC(C)C)cc2)c(C)c1,411.22783,[M+H]+,20.0,val,COc1ccc(C(=O)N2CCCC2COc2ccc(C(=O)NC(C)C)cc2)c(C)c1 +494277,COc1ccc(C(=O)N2CCCC2COc2ccc(C(=O)NC(C)C)cc2)c(C)c1,411.22783,[M+H]+,30.0,val,COc1ccc(C(=O)N2CCCC2COc2ccc(C(=O)NC(C)C)cc2)c(C)c1 +494278,COc1ccc(C(=O)N2CCCC2COc2ccc(C(=O)NC(C)C)cc2)c(C)c1,411.22783,[M+H]+,60.0,val,COc1ccc(C(=O)N2CCCC2COc2ccc(C(=O)NC(C)C)cc2)c(C)c1 +494279,COc1ccc(C(=O)N2CCCC2COc2ccc(C(=O)NC(C)C)cc2)c(C)c1,411.22783,[M+H]+,15.0,val,COc1ccc(C(=O)N2CCCC2COc2ccc(C(=O)NC(C)C)cc2)c(C)c1 +494280,COc1ccc(C(=O)N2CCCC2COc2ccc(C(=O)NC(C)C)cc2)c(C)c1,411.22783,[M+H]+,20.0,val,COc1ccc(C(=O)N2CCCC2COc2ccc(C(=O)NC(C)C)cc2)c(C)c1 +494281,COc1ccc(C(=O)N2CCCC2COc2ccc(C(=O)NC(C)C)cc2)c(C)c1,411.22783,[M+H]+,60.0,val,COc1ccc(C(=O)N2CCCC2COc2ccc(C(=O)NC(C)C)cc2)c(C)c1 +494282,COc1ccc(C(=O)N2CCCC2COc2ccc(C(=O)NC(C)C)cc2)c(C)c1,411.22783,[M+H]+,20.0,val,COc1ccc(C(=O)N2CCCC2COc2ccc(C(=O)NC(C)C)cc2)c(C)c1 +494283,CCCCOc1ccc(C(=O)NCC2CCN(C(=O)Oc3ccccc3)CC2)cc1,411.22783,[M+H]+,20.0,val,CCCCOc1ccc(C(=O)NCC2CCN(C(=O)Oc3ccccc3)CC2)cc1 +494284,CCCCOc1ccc(C(=O)NCC2CCN(C(=O)Oc3ccccc3)CC2)cc1,411.22783,[M+H]+,20.0,val,CCCCOc1ccc(C(=O)NCC2CCN(C(=O)Oc3ccccc3)CC2)cc1 +494285,CCCCOc1ccc(C(=O)NCC2CCN(C(=O)Oc3ccccc3)CC2)cc1,411.22783,[M+H]+,60.0,val,CCCCOc1ccc(C(=O)NCC2CCN(C(=O)Oc3ccccc3)CC2)cc1 +494286,CCCCOc1ccc(C(=O)NCC2CCN(C(=O)Oc3ccccc3)CC2)cc1,411.22783,[M+H]+,15.0,val,CCCCOc1ccc(C(=O)NCC2CCN(C(=O)Oc3ccccc3)CC2)cc1 +494287,CCCCOc1ccc(C(=O)NCC2CCN(C(=O)Oc3ccccc3)CC2)cc1,411.22783,[M+H]+,20.0,val,CCCCOc1ccc(C(=O)NCC2CCN(C(=O)Oc3ccccc3)CC2)cc1 +494288,C[C@]12CCC(=O)C=C1[C@@H]1C[C@@H]1[C@H]1[C@@H]3[C@@H]4C[C@@H]4[C@@]4(CCC(=O)O4)[C@@]3(C)CC[C@@H]12,367.22677,[M+H]+,20.0,val,C[C@]12CCC(=O)C=C1[C@@H]1C[C@@H]1[C@H]1[C@@H]3[C@@H]4C[C@@H]4[C@@]4(CCC(=O)O4)[C@@]3(C)CC[C@@H]12 +494289,C[C@]12CCC(=O)C=C1[C@@H]1C[C@@H]1[C@H]1[C@@H]3[C@@H]4C[C@@H]4[C@@]4(CCC(=O)O4)[C@@]3(C)CC[C@@H]12,367.22677,[M+H]+,20.0,val,C[C@]12CCC(=O)C=C1[C@@H]1C[C@@H]1[C@H]1[C@@H]3[C@@H]4C[C@@H]4[C@@]4(CCC(=O)O4)[C@@]3(C)CC[C@@H]12 +494290,C[C@]12CCC(=O)C=C1[C@@H]1C[C@@H]1[C@H]1[C@@H]3[C@@H]4C[C@@H]4[C@@]4(CCC(=O)O4)[C@@]3(C)CC[C@@H]12,367.22677,[M+H]+,60.0,val,C[C@]12CCC(=O)C=C1[C@@H]1C[C@@H]1[C@H]1[C@@H]3[C@@H]4C[C@@H]4[C@@]4(CCC(=O)O4)[C@@]3(C)CC[C@@H]12 +494291,C[C@]12CCC(=O)C=C1[C@@H]1C[C@@H]1[C@H]1[C@@H]3[C@@H]4C[C@@H]4[C@@]4(CCC(=O)O4)[C@@]3(C)CC[C@@H]12,367.22677,[M+H]+,30.0,val,C[C@]12CCC(=O)C=C1[C@@H]1C[C@@H]1[C@H]1[C@@H]3[C@@H]4C[C@@H]4[C@@]4(CCC(=O)O4)[C@@]3(C)CC[C@@H]12 +494292,C[C@]12CCC(=O)C=C1[C@@H]1C[C@@H]1[C@H]1[C@@H]3[C@@H]4C[C@@H]4[C@@]4(CCC(=O)O4)[C@@]3(C)CC[C@@H]12,367.22677,[M+H]+,20.0,val,C[C@]12CCC(=O)C=C1[C@@H]1C[C@@H]1[C@H]1[C@@H]3[C@@H]4C[C@@H]4[C@@]4(CCC(=O)O4)[C@@]3(C)CC[C@@H]12 +494293,CC(C)=CCC/C(C)=C/COc1c(CC=C(C)C)c2c(cc1)ccc(=O)o2,367.22677,[M+H]+,20.0,val,CC(C)=CCC/C(C)=C/COc1ccc2ccc(=O)oc2c1CC=C(C)C +494294,CC(C)=CCC/C(C)=C/COc1c(CC=C(C)C)c2c(cc1)ccc(=O)o2,367.22677,[M+H]+,20.0,val,CC(C)=CCC/C(C)=C/COc1ccc2ccc(=O)oc2c1CC=C(C)C +494295,CC(C)=CCC/C(C)=C/COc1c(CC=C(C)C)c2c(cc1)ccc(=O)o2,367.22677,[M+H]+,60.0,val,CC(C)=CCC/C(C)=C/COc1ccc2ccc(=O)oc2c1CC=C(C)C +494296,CC(C)=CCC/C(C)=C/COc1c(CC=C(C)C)c2c(cc1)ccc(=O)o2,367.22677,[M+H]+,15.0,val,CC(C)=CCC/C(C)=C/COc1ccc2ccc(=O)oc2c1CC=C(C)C +494297,CC(C)=CCC/C(C)=C/COc1c(CC=C(C)C)c2c(cc1)ccc(=O)o2,367.22677,[M+H]+,20.0,val,CC(C)=CCC/C(C)=C/COc1ccc2ccc(=O)oc2c1CC=C(C)C +494298,CC(C)=CCC/C(C)=C/CC/C(C)=C/COc1ccc2ccc(=O)oc2c1,367.22677,[M+H]+,20.0,val,CC(C)=CCC/C(C)=C/CC/C(C)=C/COc1ccc2ccc(=O)oc2c1 +494299,CC(C)=CCC/C(C)=C/CC/C(C)=C/COc1ccc2ccc(=O)oc2c1,367.22677,[M+H]+,20.0,val,CC(C)=CCC/C(C)=C/CC/C(C)=C/COc1ccc2ccc(=O)oc2c1 +494300,CC(C)=CCC/C(C)=C/CC/C(C)=C/COc1ccc2ccc(=O)oc2c1,367.22677,[M+H]+,60.0,val,CC(C)=CCC/C(C)=C/CC/C(C)=C/COc1ccc2ccc(=O)oc2c1 +494301,CC(C)=CCC/C(C)=C/CC/C(C)=C/COc1ccc2ccc(=O)oc2c1,367.22677,[M+H]+,15.0,val,CC(C)=CCC/C(C)=C/CC/C(C)=C/COc1ccc2ccc(=O)oc2c1 +494302,CC(C)=CCC/C(C)=C/CC/C(C)=C/COc1ccc2ccc(=O)oc2c1,367.22677,[M+H]+,20.0,val,CC(C)=CCC/C(C)=C/CC/C(C)=C/COc1ccc2ccc(=O)oc2c1 +494303,O=C(NS(=O)(=O)N1CCC1)c1c(F)cc(OCC23CC4CC(CC(C4)C2)C3)c(C2CC2)c1,461.19158,[M-H]-,20.0,val,O=C(NS(=O)(=O)N1CCC1)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F +494304,O=C(NS(=O)(=O)N1CCC1)c1c(F)cc(OCC23CC4CC(CC(C4)C2)C3)c(C2CC2)c1,461.19158,[M-H]-,20.0,val,O=C(NS(=O)(=O)N1CCC1)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F +494305,O=C(NS(=O)(=O)N1CCC1)c1c(F)cc(OCC23CC4CC(CC(C4)C2)C3)c(C2CC2)c1,461.19158,[M-H]-,60.0,val,O=C(NS(=O)(=O)N1CCC1)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F +494306,O=C(NS(=O)(=O)N1CCC1)c1c(F)cc(OCC23CC4CC(CC(C4)C2)C3)c(C2CC2)c1,461.19158,[M-H]-,20.0,val,O=C(NS(=O)(=O)N1CCC1)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F +494307,O=C(NS(=O)(=O)N1CCC1)c1c(F)cc(OCC23CC4CC(CC(C4)C2)C3)c(C2CC2)c1,461.19158,[M-H]-,60.0,val,O=C(NS(=O)(=O)N1CCC1)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F +494308,O=C(NS(=O)(=O)N1CCC1)c1c(F)cc(OCC23CC4CC(CC(C4)C2)C3)c(C2CC2)c1,463.20613,[M+H]+,20.0,val,O=C(NS(=O)(=O)N1CCC1)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F +494309,O=C(NS(=O)(=O)N1CCC1)c1c(F)cc(OCC23CC4CC(CC(C4)C2)C3)c(C2CC2)c1,463.20613,[M+H]+,20.0,val,O=C(NS(=O)(=O)N1CCC1)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F +494310,O=C(NS(=O)(=O)N1CCC1)c1c(F)cc(OCC23CC4CC(CC(C4)C2)C3)c(C2CC2)c1,463.20613,[M+H]+,60.0,val,O=C(NS(=O)(=O)N1CCC1)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F +494311,O=C(NS(=O)(=O)N1CCC1)c1c(F)cc(OCC23CC4CC(CC(C4)C2)C3)c(C2CC2)c1,463.20613,[M+H]+,30.0,val,O=C(NS(=O)(=O)N1CCC1)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F +494312,O=C(NS(=O)(=O)N1CCC1)c1c(F)cc(OCC23CC4CC(CC(C4)C2)C3)c(C2CC2)c1,463.20613,[M+H]+,20.0,val,O=C(NS(=O)(=O)N1CCC1)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F +494313,O=C(NS(=O)(=O)N1CCC1)c1c(F)cc(OCC23CC4CC(CC(C4)C2)C3)c(C2CC2)c1,463.20613,[M+H]+,60.0,val,O=C(NS(=O)(=O)N1CCC1)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F +494314,O=C(NS(=O)(=O)N1CCC1)c1c(F)cc(OCC23CC4CC(CC(C4)C2)C3)c(C2CC2)c1,463.20613,[M+H]+,30.0,val,O=C(NS(=O)(=O)N1CCC1)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F +494315,O=C(NS(=O)(=O)N1CCC1)c1c(F)cc(OCC23CC4CC(CC(C4)C2)C3)c(C2CC2)c1,463.20613,[M+H]+,20.0,val,O=C(NS(=O)(=O)N1CCC1)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F +494316,CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC(C(=O)NCC(=O)O)CC1,471.22491,[M-H]-,20.0,val,CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC(C(=O)NCC(=O)O)CC1 +494317,CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC(C(=O)NCC(=O)O)CC1,471.22491,[M-H]-,20.0,val,CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC(C(=O)NCC(=O)O)CC1 +494318,CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC(C(=O)NCC(=O)O)CC1,471.22491,[M-H]-,60.0,val,CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC(C(=O)NCC(=O)O)CC1 +494319,CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC(C(=O)NCC(=O)O)CC1,471.22491,[M-H]-,30.0,val,CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC(C(=O)NCC(=O)O)CC1 +494320,CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC(C(=O)NCC(=O)O)CC1,471.22491,[M-H]-,20.0,val,CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC(C(=O)NCC(=O)O)CC1 +494321,CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC(C(=O)NCC(=O)O)CC1,473.23946,[M+H]+,20.0,val,CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC(C(=O)NCC(=O)O)CC1 +494322,CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC(C(=O)NCC(=O)O)CC1,473.23946,[M+H]+,20.0,val,CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC(C(=O)NCC(=O)O)CC1 +494323,CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC(C(=O)NCC(=O)O)CC1,473.23946,[M+H]+,60.0,val,CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC(C(=O)NCC(=O)O)CC1 +494324,CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC(C(=O)NCC(=O)O)CC1,473.23946,[M+H]+,15.0,val,CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC(C(=O)NCC(=O)O)CC1 +494325,CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC(C(=O)NCC(=O)O)CC1,473.23946,[M+H]+,20.0,val,CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC(C(=O)NCC(=O)O)CC1 +494326,CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC(C(=O)NCC(=O)O)CC1,473.23946,[M+H]+,60.0,val,CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC(C(=O)NCC(=O)O)CC1 +494327,CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC(C(=O)NCC(=O)O)CC1,473.23946,[M+H]+,15.0,val,CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC(C(=O)NCC(=O)O)CC1 +494328,CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC(C(=O)NCC(=O)O)CC1,473.23946,[M+H]+,20.0,val,CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC(C(=O)NCC(=O)O)CC1 +494329,CC(C)(C)NC1=Nc2ccccc2CNC12CCN(C(=O)c1n[nH]c3c1CCCC3)C2,419.25648,[M-H]-,20.0,val,CC(C)(C)NC1=Nc2ccccc2CNC12CCN(C(=O)c1n[nH]c3c1CCCC3)C2 +494330,CC(C)(C)NC1=Nc2ccccc2CNC12CCN(C(=O)c1n[nH]c3c1CCCC3)C2,419.25648,[M-H]-,20.0,val,CC(C)(C)NC1=Nc2ccccc2CNC12CCN(C(=O)c1n[nH]c3c1CCCC3)C2 +494331,CC(C)(C)NC1=Nc2ccccc2CNC12CCN(C(=O)c1n[nH]c3c1CCCC3)C2,419.25648,[M-H]-,60.0,val,CC(C)(C)NC1=Nc2ccccc2CNC12CCN(C(=O)c1n[nH]c3c1CCCC3)C2 +494332,CC(C)(C)NC1=Nc2ccccc2CNC12CCN(C(=O)c1n[nH]c3c1CCCC3)C2,419.25648,[M-H]-,20.0,val,CC(C)(C)NC1=Nc2ccccc2CNC12CCN(C(=O)c1n[nH]c3c1CCCC3)C2 +494333,CC(C)(C)NC1=Nc2ccccc2CNC12CCN(C(=O)c1n[nH]c3c1CCCC3)C2,419.25648,[M-H]-,45.0,val,CC(C)(C)NC1=Nc2ccccc2CNC12CCN(C(=O)c1n[nH]c3c1CCCC3)C2 +494334,CC(C)(C)NC1=Nc2ccccc2CNC12CCN(C(=O)c1n[nH]c3c1CCCC3)C2,419.25648,[M-H]-,60.0,val,CC(C)(C)NC1=Nc2ccccc2CNC12CCN(C(=O)c1n[nH]c3c1CCCC3)C2 +494335,CC(C)(C)NC1=Nc2ccccc2CNC12CCN(C(=O)c1n[nH]c3c1CCCC3)C2,419.25648,[M-H]-,20.0,val,CC(C)(C)NC1=Nc2ccccc2CNC12CCN(C(=O)c1n[nH]c3c1CCCC3)C2 +494336,CC(C)(C)NC1=Nc2ccccc2CNC12CCN(C(=O)c1n[nH]c3c1CCCC3)C2,419.25648,[M-H]-,45.0,val,CC(C)(C)NC1=Nc2ccccc2CNC12CCN(C(=O)c1n[nH]c3c1CCCC3)C2 +494337,CC(C)(C)NC1=Nc2ccccc2CNC12CCN(C(=O)c1n[nH]c3c1CCCC3)C2,455.23316,[M+Cl]-,20.0,val,CC(C)(C)NC1=Nc2ccccc2CNC12CCN(C(=O)c1n[nH]c3c1CCCC3)C2 +494338,CC(C)(C)NC1=Nc2ccccc2CNC12CCN(C(=O)c1n[nH]c3c1CCCC3)C2,455.23316,[M+Cl]-,20.0,val,CC(C)(C)NC1=Nc2ccccc2CNC12CCN(C(=O)c1n[nH]c3c1CCCC3)C2 +494339,CC(C)(C)NC1=Nc2ccccc2CNC12CCN(C(=O)c1n[nH]c3c1CCCC3)C2,455.23316,[M+Cl]-,60.0,val,CC(C)(C)NC1=Nc2ccccc2CNC12CCN(C(=O)c1n[nH]c3c1CCCC3)C2 +494340,CC(C)(C)NC1=Nc2ccccc2CNC12CCN(C(=O)c1n[nH]c3c1CCCC3)C2,465.26196,[M+FA]-,20.0,val,CC(C)(C)NC1=Nc2ccccc2CNC12CCN(C(=O)c1n[nH]c3c1CCCC3)C2 +494341,CC(C)(C)NC1=Nc2ccccc2CNC12CCN(C(=O)c1n[nH]c3c1CCCC3)C2,465.26196,[M+FA]-,20.0,val,CC(C)(C)NC1=Nc2ccccc2CNC12CCN(C(=O)c1n[nH]c3c1CCCC3)C2 +494342,CC(C)(C)NC1=Nc2ccccc2CNC12CCN(C(=O)c1n[nH]c3c1CCCC3)C2,465.26196,[M+FA]-,60.0,val,CC(C)(C)NC1=Nc2ccccc2CNC12CCN(C(=O)c1n[nH]c3c1CCCC3)C2 +494343,CC(C)(C)NC1=Nc2ccccc2CNC12CCN(C(=O)c1n[nH]c3c1CCCC3)C2,465.26196,[M+FA]-,30.0,val,CC(C)(C)NC1=Nc2ccccc2CNC12CCN(C(=O)c1n[nH]c3c1CCCC3)C2 +494344,CC(C)(C)NC1=Nc2ccccc2CNC12CCN(C(=O)c1n[nH]c3c1CCCC3)C2,421.27104,[M+H]+,20.0,val,CC(C)(C)NC1=Nc2ccccc2CNC12CCN(C(=O)c1n[nH]c3c1CCCC3)C2 +494345,CC(C)(C)NC1=Nc2ccccc2CNC12CCN(C(=O)c1n[nH]c3c1CCCC3)C2,421.27104,[M+H]+,20.0,val,CC(C)(C)NC1=Nc2ccccc2CNC12CCN(C(=O)c1n[nH]c3c1CCCC3)C2 +494346,CC(C)(C)NC1=Nc2ccccc2CNC12CCN(C(=O)c1n[nH]c3c1CCCC3)C2,421.27104,[M+H]+,60.0,val,CC(C)(C)NC1=Nc2ccccc2CNC12CCN(C(=O)c1n[nH]c3c1CCCC3)C2 +494347,CC(C)(C)NC1=Nc2ccccc2CNC12CCN(C(=O)c1n[nH]c3c1CCCC3)C2,421.27104,[M+H]+,30.0,val,CC(C)(C)NC1=Nc2ccccc2CNC12CCN(C(=O)c1n[nH]c3c1CCCC3)C2 +494348,CC(C)(C)NC1=Nc2ccccc2CNC12CCN(C(=O)c1n[nH]c3c1CCCC3)C2,421.27104,[M+H]+,20.0,val,CC(C)(C)NC1=Nc2ccccc2CNC12CCN(C(=O)c1n[nH]c3c1CCCC3)C2 +494349,COCCNC1CCC(Nc2ncc(Cl)c(-c3csc(NCC4(C#N)CCOCC4)n3)c2)CC1,505.2147,[M+H]+,20.0,val,COCCNC1CCC(Nc2cc(-c3csc(NCC4(C#N)CCOCC4)n3)c(Cl)cn2)CC1 +494350,COCCNC1CCC(Nc2ncc(Cl)c(-c3csc(NCC4(C#N)CCOCC4)n3)c2)CC1,505.2147,[M+H]+,20.0,val,COCCNC1CCC(Nc2cc(-c3csc(NCC4(C#N)CCOCC4)n3)c(Cl)cn2)CC1 +494351,COCCNC1CCC(Nc2ncc(Cl)c(-c3csc(NCC4(C#N)CCOCC4)n3)c2)CC1,505.2147,[M+H]+,60.0,val,COCCNC1CCC(Nc2cc(-c3csc(NCC4(C#N)CCOCC4)n3)c(Cl)cn2)CC1 +494352,COCCNC1CCC(Nc2ncc(Cl)c(-c3csc(NCC4(C#N)CCOCC4)n3)c2)CC1,505.2147,[M+H]+,30.0,val,COCCNC1CCC(Nc2cc(-c3csc(NCC4(C#N)CCOCC4)n3)c(Cl)cn2)CC1 +494353,COCCNC1CCC(Nc2ncc(Cl)c(-c3csc(NCC4(C#N)CCOCC4)n3)c2)CC1,505.2147,[M+H]+,20.0,val,COCCNC1CCC(Nc2cc(-c3csc(NCC4(C#N)CCOCC4)n3)c(Cl)cn2)CC1 +494354,COCCNC1CCC(Nc2ncc(Cl)c(-c3csc(NCC4(C#N)CCOCC4)n3)c2)CC1,505.2147,[M+H]+,60.0,val,COCCNC1CCC(Nc2cc(-c3csc(NCC4(C#N)CCOCC4)n3)c(Cl)cn2)CC1 +494355,COCCNC1CCC(Nc2ncc(Cl)c(-c3csc(NCC4(C#N)CCOCC4)n3)c2)CC1,505.2147,[M+H]+,30.0,val,COCCNC1CCC(Nc2cc(-c3csc(NCC4(C#N)CCOCC4)n3)c(Cl)cn2)CC1 +494356,COCCNC1CCC(Nc2ncc(Cl)c(-c3csc(NCC4(C#N)CCOCC4)n3)c2)CC1,505.2147,[M+H]+,20.0,val,COCCNC1CCC(Nc2cc(-c3csc(NCC4(C#N)CCOCC4)n3)c(Cl)cn2)CC1 +494357,COc1c(C)c(=O)oc(C(C)(O)C(O)/C(C)=C/C(C)=C/C2(C)OC(C)C3(C)OC23)c1C,479.22866,[M+FA]-,20.0,val,COc1c(C)c(C(C)(O)C(O)/C(C)=C/C(C)=C/C2(C)OC(C)C3(C)OC23)oc(=O)c1C +494358,COc1c(C)c(=O)oc(C(C)(O)C(O)/C(C)=C/C(C)=C/C2(C)OC(C)C3(C)OC23)c1C,479.22866,[M+FA]-,20.0,val,COc1c(C)c(C(C)(O)C(O)/C(C)=C/C(C)=C/C2(C)OC(C)C3(C)OC23)oc(=O)c1C +494359,COc1c(C)c(=O)oc(C(C)(O)C(O)/C(C)=C/C(C)=C/C2(C)OC(C)C3(C)OC23)c1C,479.22866,[M+FA]-,60.0,val,COc1c(C)c(C(C)(O)C(O)/C(C)=C/C(C)=C/C2(C)OC(C)C3(C)OC23)oc(=O)c1C +494360,COc1c(C)c(=O)oc(C(C)(O)C(O)/C(C)=C/C(C)=C/C2(C)OC(C)C3(C)OC23)c1C,479.22866,[M+FA]-,15.0,val,COc1c(C)c(C(C)(O)C(O)/C(C)=C/C(C)=C/C2(C)OC(C)C3(C)OC23)oc(=O)c1C +494361,COc1c(C)c(=O)oc(C(C)(O)C(O)/C(C)=C/C(C)=C/C2(C)OC(C)C3(C)OC23)c1C,479.22866,[M+FA]-,20.0,val,COc1c(C)c(C(C)(O)C(O)/C(C)=C/C(C)=C/C2(C)OC(C)C3(C)OC23)oc(=O)c1C +494362,COc1c(C)c(=O)oc(C(C)(O)C(O)/C(C)=C/C(C)=C/C2(C)OC(C)C3(C)OC23)c1C,479.22866,[M+FA]-,60.0,val,COc1c(C)c(C(C)(O)C(O)/C(C)=C/C(C)=C/C2(C)OC(C)C3(C)OC23)oc(=O)c1C +494363,COc1c(C)c(=O)oc(C(C)(O)C(O)/C(C)=C/C(C)=C/C2(C)OC(C)C3(C)OC23)c1C,479.22866,[M+FA]-,15.0,val,COc1c(C)c(C(C)(O)C(O)/C(C)=C/C(C)=C/C2(C)OC(C)C3(C)OC23)oc(=O)c1C +494364,COc1c(C)c(=O)oc(C(C)(O)C(O)/C(C)=C/C(C)=C/C2(C)OC(C)C3(C)OC23)c1C,479.22866,[M+FA]-,20.0,val,COc1c(C)c(C(C)(O)C(O)/C(C)=C/C(C)=C/C2(C)OC(C)C3(C)OC23)oc(=O)c1C +494365,COc1c(C)c(=O)oc(C(C)(O)C(O)/C(C)=C/C(C)=C/C2(C)OC(C)C3(C)OC23)c1C,399.21661,[M+H-2H2O]+,20.0,val,COc1c(C)c(C(C)(O)C(O)/C(C)=C/C(C)=C/C2(C)OC(C)C3(C)OC23)oc(=O)c1C +494366,COc1c(C)c(=O)oc(C(C)(O)C(O)/C(C)=C/C(C)=C/C2(C)OC(C)C3(C)OC23)c1C,399.21661,[M+H-2H2O]+,20.0,val,COc1c(C)c(C(C)(O)C(O)/C(C)=C/C(C)=C/C2(C)OC(C)C3(C)OC23)oc(=O)c1C +494367,COc1c(C)c(=O)oc(C(C)(O)C(O)/C(C)=C/C(C)=C/C2(C)OC(C)C3(C)OC23)c1C,399.21661,[M+H-2H2O]+,60.0,val,COc1c(C)c(C(C)(O)C(O)/C(C)=C/C(C)=C/C2(C)OC(C)C3(C)OC23)oc(=O)c1C +494368,COc1c(C)c(=O)oc(C(C)(O)C(O)/C(C)=C/C(C)=C/C2(C)OC(C)C3(C)OC23)c1C,399.21661,[M+H-2H2O]+,15.0,val,COc1c(C)c(C(C)(O)C(O)/C(C)=C/C(C)=C/C2(C)OC(C)C3(C)OC23)oc(=O)c1C +494369,COc1c(C)c(=O)oc(C(C)(O)C(O)/C(C)=C/C(C)=C/C2(C)OC(C)C3(C)OC23)c1C,399.21661,[M+H-2H2O]+,20.0,val,COc1c(C)c(C(C)(O)C(O)/C(C)=C/C(C)=C/C2(C)OC(C)C3(C)OC23)oc(=O)c1C +494370,COc1c(C)c(=O)oc(C(C)(O)C(O)/C(C)=C/C(C)=C/C2(C)OC(C)C3(C)OC23)c1C,417.22717,[M+H-H2O]+,20.0,val,COc1c(C)c(C(C)(O)C(O)/C(C)=C/C(C)=C/C2(C)OC(C)C3(C)OC23)oc(=O)c1C +494371,COc1c(C)c(=O)oc(C(C)(O)C(O)/C(C)=C/C(C)=C/C2(C)OC(C)C3(C)OC23)c1C,417.22717,[M+H-H2O]+,20.0,val,COc1c(C)c(C(C)(O)C(O)/C(C)=C/C(C)=C/C2(C)OC(C)C3(C)OC23)oc(=O)c1C +494372,COc1c(C)c(=O)oc(C(C)(O)C(O)/C(C)=C/C(C)=C/C2(C)OC(C)C3(C)OC23)c1C,417.22717,[M+H-H2O]+,60.0,val,COc1c(C)c(C(C)(O)C(O)/C(C)=C/C(C)=C/C2(C)OC(C)C3(C)OC23)oc(=O)c1C +494373,COc1c(C)c(=O)oc(C(C)(O)C(O)/C(C)=C/C(C)=C/C2(C)OC(C)C3(C)OC23)c1C,417.22717,[M+H-H2O]+,15.0,val,COc1c(C)c(C(C)(O)C(O)/C(C)=C/C(C)=C/C2(C)OC(C)C3(C)OC23)oc(=O)c1C +494374,COc1c(C)c(=O)oc(C(C)(O)C(O)/C(C)=C/C(C)=C/C2(C)OC(C)C3(C)OC23)c1C,417.22717,[M+H-H2O]+,20.0,val,COc1c(C)c(C(C)(O)C(O)/C(C)=C/C(C)=C/C2(C)OC(C)C3(C)OC23)oc(=O)c1C +494375,COc1c(C)c(=O)oc(C(C)(O)C(O)/C(C)=C/C(C)=C/C2(C)OC(C)C3(C)OC23)c1C,435.23773,[M+H]+,20.0,val,COc1c(C)c(C(C)(O)C(O)/C(C)=C/C(C)=C/C2(C)OC(C)C3(C)OC23)oc(=O)c1C +494376,COc1c(C)c(=O)oc(C(C)(O)C(O)/C(C)=C/C(C)=C/C2(C)OC(C)C3(C)OC23)c1C,435.23773,[M+H]+,20.0,val,COc1c(C)c(C(C)(O)C(O)/C(C)=C/C(C)=C/C2(C)OC(C)C3(C)OC23)oc(=O)c1C +494377,COc1c(C)c(=O)oc(C(C)(O)C(O)/C(C)=C/C(C)=C/C2(C)OC(C)C3(C)OC23)c1C,435.23773,[M+H]+,60.0,val,COc1c(C)c(C(C)(O)C(O)/C(C)=C/C(C)=C/C2(C)OC(C)C3(C)OC23)oc(=O)c1C +494378,COc1c(C)c(=O)oc(C(C)(O)C(O)/C(C)=C/C(C)=C/C2(C)OC(C)C3(C)OC23)c1C,435.23773,[M+H]+,15.0,val,COc1c(C)c(C(C)(O)C(O)/C(C)=C/C(C)=C/C2(C)OC(C)C3(C)OC23)oc(=O)c1C +494379,COc1c(C)c(=O)oc(C(C)(O)C(O)/C(C)=C/C(C)=C/C2(C)OC(C)C3(C)OC23)c1C,435.23773,[M+H]+,20.0,val,COc1c(C)c(C(C)(O)C(O)/C(C)=C/C(C)=C/C2(C)OC(C)C3(C)OC23)oc(=O)c1C +494380,COc1c(C)c(=O)oc(C(C)(O)C(O)/C(C)=C/C(C)=C/C2(C)OC(C)C3(C)OC23)c1C,435.23773,[M+H]+,60.0,val,COc1c(C)c(C(C)(O)C(O)/C(C)=C/C(C)=C/C2(C)OC(C)C3(C)OC23)oc(=O)c1C +494381,COc1c(C)c(=O)oc(C(C)(O)C(O)/C(C)=C/C(C)=C/C2(C)OC(C)C3(C)OC23)c1C,435.23773,[M+H]+,15.0,val,COc1c(C)c(C(C)(O)C(O)/C(C)=C/C(C)=C/C2(C)OC(C)C3(C)OC23)oc(=O)c1C +494382,COc1c(C)c(=O)oc(C(C)(O)C(O)/C(C)=C/C(C)=C/C2(C)OC(C)C3(C)OC23)c1C,435.23773,[M+H]+,20.0,val,COc1c(C)c(C(C)(O)C(O)/C(C)=C/C(C)=C/C2(C)OC(C)C3(C)OC23)oc(=O)c1C +494383,O=C(CC1CCCCC1)N1CCCN(C2CCN(Cc3ccccc3)C2=O)CC1,398.2802,[M+H]+,20.0,val,O=C(CC1CCCCC1)N1CCCN(C2CCN(Cc3ccccc3)C2=O)CC1 +494384,O=C(CC1CCCCC1)N1CCCN(C2CCN(Cc3ccccc3)C2=O)CC1,398.2802,[M+H]+,20.0,val,O=C(CC1CCCCC1)N1CCCN(C2CCN(Cc3ccccc3)C2=O)CC1 +494385,O=C(CC1CCCCC1)N1CCCN(C2CCN(Cc3ccccc3)C2=O)CC1,398.2802,[M+H]+,60.0,val,O=C(CC1CCCCC1)N1CCCN(C2CCN(Cc3ccccc3)C2=O)CC1 +494386,O=C(CC1CCCCC1)N1CCCN(C2CCN(Cc3ccccc3)C2=O)CC1,398.2802,[M+H]+,30.0,val,O=C(CC1CCCCC1)N1CCCN(C2CCN(Cc3ccccc3)C2=O)CC1 +494387,O=C(CC1CCCCC1)N1CCCN(C2CCN(Cc3ccccc3)C2=O)CC1,398.2802,[M+H]+,20.0,val,O=C(CC1CCCCC1)N1CCCN(C2CCN(Cc3ccccc3)C2=O)CC1 +494388,O=C(CC1CCCCC1)N1CCCN(C2CCN(Cc3ccccc3)C2=O)CC1,398.2802,[M+H]+,30.0,val,O=C(CC1CCCCC1)N1CCCN(C2CCN(Cc3ccccc3)C2=O)CC1 +494389,O=C(CC1CCCCC1)N1CCCN(C2CCN(Cc3ccccc3)C2=O)CC1,398.2802,[M+H]+,60.0,val,O=C(CC1CCCCC1)N1CCCN(C2CCN(Cc3ccccc3)C2=O)CC1 +494390,O=C(CC1CCCCC1)N1CCCN(C2CCN(Cc3ccccc3)C2=O)CC1,398.2802,[M+H]+,20.0,val,O=C(CC1CCCCC1)N1CCCN(C2CCN(Cc3ccccc3)C2=O)CC1 +494391,CCC(CC)C(=O)N1CCC(NC(=O)N2CCN(CC(=O)Nc3ccccc3Cl)CC2)CC1,476.24339,[M-H]-,20.0,val,CCC(CC)C(=O)N1CCC(NC(=O)N2CCN(CC(=O)Nc3ccccc3Cl)CC2)CC1 +494392,CCC(CC)C(=O)N1CCC(NC(=O)N2CCN(CC(=O)Nc3ccccc3Cl)CC2)CC1,476.24339,[M-H]-,20.0,val,CCC(CC)C(=O)N1CCC(NC(=O)N2CCN(CC(=O)Nc3ccccc3Cl)CC2)CC1 +494393,CCC(CC)C(=O)N1CCC(NC(=O)N2CCN(CC(=O)Nc3ccccc3Cl)CC2)CC1,476.24339,[M-H]-,60.0,val,CCC(CC)C(=O)N1CCC(NC(=O)N2CCN(CC(=O)Nc3ccccc3Cl)CC2)CC1 +494394,CCC(CC)C(=O)N1CCC(NC(=O)N2CCN(CC(=O)Nc3ccccc3Cl)CC2)CC1,476.24339,[M-H]-,15.0,val,CCC(CC)C(=O)N1CCC(NC(=O)N2CCN(CC(=O)Nc3ccccc3Cl)CC2)CC1 +494395,CCC(CC)C(=O)N1CCC(NC(=O)N2CCN(CC(=O)Nc3ccccc3Cl)CC2)CC1,476.24339,[M-H]-,20.0,val,CCC(CC)C(=O)N1CCC(NC(=O)N2CCN(CC(=O)Nc3ccccc3Cl)CC2)CC1 +494396,CCC(CC)C(=O)N1CCC(NC(=O)N2CCN(CC(=O)Nc3ccccc3Cl)CC2)CC1,476.24339,[M-H]-,60.0,val,CCC(CC)C(=O)N1CCC(NC(=O)N2CCN(CC(=O)Nc3ccccc3Cl)CC2)CC1 +494397,CCC(CC)C(=O)N1CCC(NC(=O)N2CCN(CC(=O)Nc3ccccc3Cl)CC2)CC1,476.24339,[M-H]-,20.0,val,CCC(CC)C(=O)N1CCC(NC(=O)N2CCN(CC(=O)Nc3ccccc3Cl)CC2)CC1 +494398,CCC(CC)C(=O)N1CCC(NC(=O)N2CCN(CC(=O)Nc3ccccc3Cl)CC2)CC1,522.24887,[M+FA]-,20.0,val,CCC(CC)C(=O)N1CCC(NC(=O)N2CCN(CC(=O)Nc3ccccc3Cl)CC2)CC1 +494399,CCC(CC)C(=O)N1CCC(NC(=O)N2CCN(CC(=O)Nc3ccccc3Cl)CC2)CC1,522.24887,[M+FA]-,20.0,val,CCC(CC)C(=O)N1CCC(NC(=O)N2CCN(CC(=O)Nc3ccccc3Cl)CC2)CC1 +494400,CCC(CC)C(=O)N1CCC(NC(=O)N2CCN(CC(=O)Nc3ccccc3Cl)CC2)CC1,522.24887,[M+FA]-,60.0,val,CCC(CC)C(=O)N1CCC(NC(=O)N2CCN(CC(=O)Nc3ccccc3Cl)CC2)CC1 +494401,CCC(CC)C(=O)N1CCC(NC(=O)N2CCN(CC(=O)Nc3ccccc3Cl)CC2)CC1,522.24887,[M+FA]-,15.0,val,CCC(CC)C(=O)N1CCC(NC(=O)N2CCN(CC(=O)Nc3ccccc3Cl)CC2)CC1 +494402,CCC(CC)C(=O)N1CCC(NC(=O)N2CCN(CC(=O)Nc3ccccc3Cl)CC2)CC1,522.24887,[M+FA]-,20.0,val,CCC(CC)C(=O)N1CCC(NC(=O)N2CCN(CC(=O)Nc3ccccc3Cl)CC2)CC1 +494403,CCC(CC)C(=O)N1CCC(NC(=O)N2CCN(CC(=O)Nc3ccccc3Cl)CC2)CC1,522.24887,[M+FA]-,60.0,val,CCC(CC)C(=O)N1CCC(NC(=O)N2CCN(CC(=O)Nc3ccccc3Cl)CC2)CC1 +494404,CCC(CC)C(=O)N1CCC(NC(=O)N2CCN(CC(=O)Nc3ccccc3Cl)CC2)CC1,522.24887,[M+FA]-,15.0,val,CCC(CC)C(=O)N1CCC(NC(=O)N2CCN(CC(=O)Nc3ccccc3Cl)CC2)CC1 +494405,CCC(CC)C(=O)N1CCC(NC(=O)N2CCN(CC(=O)Nc3ccccc3Cl)CC2)CC1,522.24887,[M+FA]-,20.0,val,CCC(CC)C(=O)N1CCC(NC(=O)N2CCN(CC(=O)Nc3ccccc3Cl)CC2)CC1 +494406,CCC(CC)C(=O)N1CCC(NC(=O)N2CCN(CC(=O)Nc3ccccc3Cl)CC2)CC1,478.25794,[M+H]+,20.0,val,CCC(CC)C(=O)N1CCC(NC(=O)N2CCN(CC(=O)Nc3ccccc3Cl)CC2)CC1 +494407,CCC(CC)C(=O)N1CCC(NC(=O)N2CCN(CC(=O)Nc3ccccc3Cl)CC2)CC1,478.25794,[M+H]+,20.0,val,CCC(CC)C(=O)N1CCC(NC(=O)N2CCN(CC(=O)Nc3ccccc3Cl)CC2)CC1 +494408,CCC(CC)C(=O)N1CCC(NC(=O)N2CCN(CC(=O)Nc3ccccc3Cl)CC2)CC1,478.25794,[M+H]+,60.0,val,CCC(CC)C(=O)N1CCC(NC(=O)N2CCN(CC(=O)Nc3ccccc3Cl)CC2)CC1 +494409,CCC(CC)C(=O)N1CCC(NC(=O)N2CCN(CC(=O)Nc3ccccc3Cl)CC2)CC1,478.25794,[M+H]+,15.0,val,CCC(CC)C(=O)N1CCC(NC(=O)N2CCN(CC(=O)Nc3ccccc3Cl)CC2)CC1 +494410,CCC(CC)C(=O)N1CCC(NC(=O)N2CCN(CC(=O)Nc3ccccc3Cl)CC2)CC1,478.25794,[M+H]+,20.0,val,CCC(CC)C(=O)N1CCC(NC(=O)N2CCN(CC(=O)Nc3ccccc3Cl)CC2)CC1 +494411,CCC(CC)C(=O)N1CCC(NC(=O)N2CCN(CC(=O)Nc3ccccc3Cl)CC2)CC1,478.25794,[M+H]+,60.0,val,CCC(CC)C(=O)N1CCC(NC(=O)N2CCN(CC(=O)Nc3ccccc3Cl)CC2)CC1 +494412,CCC(CC)C(=O)N1CCC(NC(=O)N2CCN(CC(=O)Nc3ccccc3Cl)CC2)CC1,478.25794,[M+H]+,15.0,val,CCC(CC)C(=O)N1CCC(NC(=O)N2CCN(CC(=O)Nc3ccccc3Cl)CC2)CC1 +494413,CCC(CC)C(=O)N1CCC(NC(=O)N2CCN(CC(=O)Nc3ccccc3Cl)CC2)CC1,478.25794,[M+H]+,20.0,val,CCC(CC)C(=O)N1CCC(NC(=O)N2CCN(CC(=O)Nc3ccccc3Cl)CC2)CC1 +494414,OC[C@H]1O[C@@H](O[C@H]2[C@H](OCc3ccccc3)O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,609.20362,[M+FA]-,20.0,val,OC[C@H]1O[C@@H](O[C@H]2[C@H](OCc3ccccc3)O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O +494415,OC[C@H]1O[C@@H](O[C@H]2[C@H](OCc3ccccc3)O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,609.20362,[M+FA]-,20.0,val,OC[C@H]1O[C@@H](O[C@H]2[C@H](OCc3ccccc3)O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O +494416,OC[C@H]1O[C@@H](O[C@H]2[C@H](OCc3ccccc3)O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,609.20362,[M+FA]-,60.0,val,OC[C@H]1O[C@@H](O[C@H]2[C@H](OCc3ccccc3)O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O +494417,OC[C@H]1O[C@@H](O[C@H]2[C@H](OCc3ccccc3)O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,609.20362,[M+FA]-,15.0,val,OC[C@H]1O[C@@H](O[C@H]2[C@H](OCc3ccccc3)O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O +494418,OC[C@H]1O[C@@H](O[C@H]2[C@H](OCc3ccccc3)O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,609.20362,[M+FA]-,20.0,val,OC[C@H]1O[C@@H](O[C@H]2[C@H](OCc3ccccc3)O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O +494419,OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](OCc3ccccc3)[C@@H]2O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,609.20362,[M+FA]-,20.0,val,OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](OCc3ccccc3)[C@@H]2O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O +494420,OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](OCc3ccccc3)[C@@H]2O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,609.20362,[M+FA]-,20.0,val,OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](OCc3ccccc3)[C@@H]2O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O +494421,OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](OCc3ccccc3)[C@@H]2O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,609.20362,[M+FA]-,60.0,val,OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](OCc3ccccc3)[C@@H]2O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O +494422,OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](OCc3ccccc3)[C@@H]2O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,609.20362,[M+FA]-,20.0,val,OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](OCc3ccccc3)[C@@H]2O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O +494423,OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](OCc3ccccc3)[C@@H]2O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,609.20362,[M+FA]-,60.0,val,OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](OCc3ccccc3)[C@@H]2O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O +494424,OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](OCc3ccccc3)[C@@H]2O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,609.20362,[M+FA]-,20.0,val,OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](OCc3ccccc3)[C@@H]2O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O +494425,OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](OCc3ccccc3)[C@@H]2O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,582.23924,[M+NH4]+,20.0,val,OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](OCc3ccccc3)[C@@H]2O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O +494426,OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](OCc3ccccc3)[C@@H]2O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,582.23924,[M+NH4]+,20.0,val,OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](OCc3ccccc3)[C@@H]2O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O +494427,OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](OCc3ccccc3)[C@@H]2O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,582.23924,[M+NH4]+,60.0,val,OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](OCc3ccccc3)[C@@H]2O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O +494428,OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](OCc3ccccc3)[C@@H]2O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,582.23924,[M+NH4]+,15.0,val,OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](OCc3ccccc3)[C@@H]2O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O +494429,OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](OCc3ccccc3)[C@@H]2O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,582.23924,[M+NH4]+,20.0,val,OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](OCc3ccccc3)[C@@H]2O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O +494430,OC[C@H]1O[C@@H](O[C@H]2[C@H](OCc3ccccc3)O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,582.23924,[M+NH4]+,20.0,val,OC[C@H]1O[C@@H](O[C@H]2[C@H](OCc3ccccc3)O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O +494431,OC[C@H]1O[C@@H](O[C@H]2[C@H](OCc3ccccc3)O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,582.23924,[M+NH4]+,20.0,val,OC[C@H]1O[C@@H](O[C@H]2[C@H](OCc3ccccc3)O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O +494432,OC[C@H]1O[C@@H](O[C@H]2[C@H](OCc3ccccc3)O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,582.23924,[M+NH4]+,60.0,val,OC[C@H]1O[C@@H](O[C@H]2[C@H](OCc3ccccc3)O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O +494433,OC[C@H]1O[C@@H](O[C@H]2[C@H](OCc3ccccc3)O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,582.23924,[M+NH4]+,15.0,val,OC[C@H]1O[C@@H](O[C@H]2[C@H](OCc3ccccc3)O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O +494434,OC[C@H]1O[C@@H](O[C@H]2[C@H](OCc3ccccc3)O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,582.23924,[M+NH4]+,20.0,val,OC[C@H]1O[C@@H](O[C@H]2[C@H](OCc3ccccc3)O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O +494435,OCCN(CCO)c1nc2c(N3CCCCC3)nc(N(CCO)CCO)nc2c(N2CCCCC2)n1,549.31545,[M+FA]-,20.0,val,OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1 +494436,OCCN(CCO)c1nc2c(N3CCCCC3)nc(N(CCO)CCO)nc2c(N2CCCCC2)n1,549.31545,[M+FA]-,60.0,val,OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1 +494437,OCCN(CCO)c1nc2c(N3CCCCC3)nc(N(CCO)CCO)nc2c(N2CCCCC2)n1,549.31545,[M+FA]-,15.0,val,OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1 +494438,OCCN(CCO)c1nc2c(N3CCCCC3)nc(N(CCO)CCO)nc2c(N2CCCCC2)n1,549.31545,[M+FA]-,20.0,val,OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1 +494439,OCCN(CCO)c1nc2c(N3CCCCC3)nc(N(CCO)CCO)nc2c(N2CCCCC2)n1,549.31545,[M+FA]-,60.0,val,OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1 +494440,OCCN(CCO)c1nc2c(N3CCCCC3)nc(N(CCO)CCO)nc2c(N2CCCCC2)n1,549.31545,[M+FA]-,15.0,val,OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1 +494441,OCCN(CCO)c1nc2c(N3CCCCC3)nc(N(CCO)CCO)nc2c(N2CCCCC2)n1,549.31545,[M+FA]-,20.0,val,OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1 +494442,OCCN(CCO)c1nc2c(N3CCCCC3)nc(N(CCO)CCO)nc2c(N2CCCCC2)n1,504.31725,[M]+,20.0,val,OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1 +494443,OCCN(CCO)c1nc2c(N3CCCCC3)nc(N(CCO)CCO)nc2c(N2CCCCC2)n1,505.32453,[M+H]+,20.0,val,OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1 +494444,OCCN(CCO)c1nc2c(N3CCCCC3)nc(N(CCO)CCO)nc2c(N2CCCCC2)n1,505.32453,[M+H]+,20.0,val,OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1 +494445,OCCN(CCO)c1nc2c(N3CCCCC3)nc(N(CCO)CCO)nc2c(N2CCCCC2)n1,505.32453,[M+H]+,60.0,val,OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1 +494446,OCCN(CCO)c1nc2c(N3CCCCC3)nc(N(CCO)CCO)nc2c(N2CCCCC2)n1,505.32453,[M+H]+,20.0,val,OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1 +494447,OCCN(CCO)c1nc2c(N3CCCCC3)nc(N(CCO)CCO)nc2c(N2CCCCC2)n1,505.32453,[M+H]+,60.0,val,OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1 +494448,COc1c(OC)cc(CCNC(=O)C2CCN(S(=O)(=O)N(CC(C)C)CC(C)C)CC2)cc1,484.28397,[M+H]+,20.0,val,COc1ccc(CCNC(=O)C2CCN(S(=O)(=O)N(CC(C)C)CC(C)C)CC2)cc1OC +494449,COc1c(OC)cc(CCNC(=O)C2CCN(S(=O)(=O)N(CC(C)C)CC(C)C)CC2)cc1,484.28397,[M+H]+,20.0,val,COc1ccc(CCNC(=O)C2CCN(S(=O)(=O)N(CC(C)C)CC(C)C)CC2)cc1OC +494450,COc1c(OC)cc(CCNC(=O)C2CCN(S(=O)(=O)N(CC(C)C)CC(C)C)CC2)cc1,484.28397,[M+H]+,15.0,val,COc1ccc(CCNC(=O)C2CCN(S(=O)(=O)N(CC(C)C)CC(C)C)CC2)cc1OC +494451,COc1c(OC)cc(CCNC(=O)C2CCN(S(=O)(=O)N(CC(C)C)CC(C)C)CC2)cc1,484.28397,[M+H]+,60.0,val,COc1ccc(CCNC(=O)C2CCN(S(=O)(=O)N(CC(C)C)CC(C)C)CC2)cc1OC +494452,COc1c(OC)cc(CCNC(=O)C2CCN(S(=O)(=O)N(CC(C)C)CC(C)C)CC2)cc1,484.28397,[M+H]+,30.0,val,COc1ccc(CCNC(=O)C2CCN(S(=O)(=O)N(CC(C)C)CC(C)C)CC2)cc1OC +494453,COc1c(OC)cc(CCNC(=O)C2CCN(S(=O)(=O)N(CC(C)C)CC(C)C)CC2)cc1,484.28397,[M+H]+,20.0,val,COc1ccc(CCNC(=O)C2CCN(S(=O)(=O)N(CC(C)C)CC(C)C)CC2)cc1OC +494454,COc1c(OC)cc(CCNC(=O)C2CCN(S(=O)(=O)N(CC(C)C)CC(C)C)CC2)cc1,484.28397,[M+H]+,60.0,val,COc1ccc(CCNC(=O)C2CCN(S(=O)(=O)N(CC(C)C)CC(C)C)CC2)cc1OC +494455,COc1c(OC)cc(CCNC(=O)C2CCN(S(=O)(=O)N(CC(C)C)CC(C)C)CC2)cc1,484.28397,[M+H]+,20.0,val,COc1ccc(CCNC(=O)C2CCN(S(=O)(=O)N(CC(C)C)CC(C)C)CC2)cc1OC +494456,CC(CCOC(=O)CCC(=O)O)CCC1(C)C(C)CCC2(C)C1CC(O)C(O)C2(C)O,441.28578,[M-H]-,20.0,val,CC(CCOC(=O)CCC(=O)O)CCC1(C)C(C)CCC2(C)C1CC(O)C(O)C2(C)O +494457,CC(CCOC(=O)CCC(=O)O)CCC1(C)C(C)CCC2(C)C1CC(O)C(O)C2(C)O,441.28578,[M-H]-,20.0,val,CC(CCOC(=O)CCC(=O)O)CCC1(C)C(C)CCC2(C)C1CC(O)C(O)C2(C)O +494458,CC(CCOC(=O)CCC(=O)O)CCC1(C)C(C)CCC2(C)C1CC(O)C(O)C2(C)O,441.28578,[M-H]-,60.0,val,CC(CCOC(=O)CCC(=O)O)CCC1(C)C(C)CCC2(C)C1CC(O)C(O)C2(C)O +494459,CC(CCOC(=O)CCC(=O)O)CCC1(C)C(C)CCC2(C)C1CC(O)C(O)C2(C)O,441.28578,[M-H]-,20.0,val,CC(CCOC(=O)CCC(=O)O)CCC1(C)C(C)CCC2(C)C1CC(O)C(O)C2(C)O +494460,CC(CCOC(=O)CCC(=O)O)CCC1(C)C(C)CCC2(C)C1CC(O)C(O)C2(C)O,441.28578,[M-H]-,45.0,val,CC(CCOC(=O)CCC(=O)O)CCC1(C)C(C)CCC2(C)C1CC(O)C(O)C2(C)O +494461,CC(CCOC(=O)CCC(=O)O)CCC1(C)C(C)CCC2(C)C1CC(O)C(O)C2(C)O,407.27921,[M+H-2H2O]+,20.0,val,CC(CCOC(=O)CCC(=O)O)CCC1(C)C(C)CCC2(C)C1CC(O)C(O)C2(C)O +494462,CC(CCOC(=O)CCC(=O)O)CCC1(C)C(C)CCC2(C)C1CC(O)C(O)C2(C)O,407.27921,[M+H-2H2O]+,20.0,val,CC(CCOC(=O)CCC(=O)O)CCC1(C)C(C)CCC2(C)C1CC(O)C(O)C2(C)O +494463,CC(CCOC(=O)CCC(=O)O)CCC1(C)C(C)CCC2(C)C1CC(O)C(O)C2(C)O,407.27921,[M+H-2H2O]+,60.0,val,CC(CCOC(=O)CCC(=O)O)CCC1(C)C(C)CCC2(C)C1CC(O)C(O)C2(C)O +494464,CC(CCOC(=O)CCC(=O)O)CCC1(C)C(C)CCC2(C)C1CC(O)C(O)C2(C)O,407.27921,[M+H-2H2O]+,30.0,val,CC(CCOC(=O)CCC(=O)O)CCC1(C)C(C)CCC2(C)C1CC(O)C(O)C2(C)O +494465,CC(CCOC(=O)CCC(=O)O)CCC1(C)C(C)CCC2(C)C1CC(O)C(O)C2(C)O,407.27921,[M+H-2H2O]+,20.0,val,CC(CCOC(=O)CCC(=O)O)CCC1(C)C(C)CCC2(C)C1CC(O)C(O)C2(C)O +494466,CC(CCOC(=O)CCC(=O)O)CCC1(C)C(C)CCC2(C)C1CC(O)C(O)C2(C)O,425.28977,[M+H-H2O]+,15.0,val,CC(CCOC(=O)CCC(=O)O)CCC1(C)C(C)CCC2(C)C1CC(O)C(O)C2(C)O +494467,CC(CCOC(=O)CCC(=O)O)CCC1(C)C(C)CCC2(C)C1CC(O)C(O)C2(C)O,425.28977,[M+H-H2O]+,15.0,val,CC(CCOC(=O)CCC(=O)O)CCC1(C)C(C)CCC2(C)C1CC(O)C(O)C2(C)O +494468,CC(CCOC(=O)CCC(=O)O)CCC1(C)C(C)CCC2(C)C1CC(O)C(O)C2(C)O,425.28977,[M+H-H2O]+,20.0,val,CC(CCOC(=O)CCC(=O)O)CCC1(C)C(C)CCC2(C)C1CC(O)C(O)C2(C)O +494469,CC(CCOC(=O)CCC(=O)O)CCC1(C)C(C)CCC2(C)C1CC(O)C(O)C2(C)O,425.28977,[M+H-H2O]+,60.0,val,CC(CCOC(=O)CCC(=O)O)CCC1(C)C(C)CCC2(C)C1CC(O)C(O)C2(C)O +494470,CC(CCOC(=O)CCC(=O)O)CCC1(C)C(C)CCC2(C)C1CC(O)C(O)C2(C)O,425.28977,[M+H-H2O]+,15.0,val,CC(CCOC(=O)CCC(=O)O)CCC1(C)C(C)CCC2(C)C1CC(O)C(O)C2(C)O +494471,CC(CCOC(=O)CCC(=O)O)CCC1(C)C(C)CCC2(C)C1CC(O)C(O)C2(C)O,460.32688,[M+NH4]+,20.0,val,CC(CCOC(=O)CCC(=O)O)CCC1(C)C(C)CCC2(C)C1CC(O)C(O)C2(C)O +494472,CC(CCOC(=O)CCC(=O)O)CCC1(C)C(C)CCC2(C)C1CC(O)C(O)C2(C)O,460.32688,[M+NH4]+,20.0,val,CC(CCOC(=O)CCC(=O)O)CCC1(C)C(C)CCC2(C)C1CC(O)C(O)C2(C)O +494473,CC(CCOC(=O)CCC(=O)O)CCC1(C)C(C)CCC2(C)C1CC(O)C(O)C2(C)O,460.32688,[M+NH4]+,60.0,val,CC(CCOC(=O)CCC(=O)O)CCC1(C)C(C)CCC2(C)C1CC(O)C(O)C2(C)O +494474,CC(CCOC(=O)CCC(=O)O)CCC1(C)C(C)CCC2(C)C1CC(O)C(O)C2(C)O,460.32688,[M+NH4]+,15.0,val,CC(CCOC(=O)CCC(=O)O)CCC1(C)C(C)CCC2(C)C1CC(O)C(O)C2(C)O +494475,CC(CCOC(=O)CCC(=O)O)CCC1(C)C(C)CCC2(C)C1CC(O)C(O)C2(C)O,460.32688,[M+NH4]+,20.0,val,CC(CCOC(=O)CCC(=O)O)CCC1(C)C(C)CCC2(C)C1CC(O)C(O)C2(C)O +494476,CS(=O)(=O)c1cnc(-c2nnc(/C=C/c3nnc(-c4ccc(C#N)cc4)o3)n2-c2ccccc2Cl)cc1,574.07059,[M+FA]-,20.0,val,CS(=O)(=O)c1ccc(-c2nnc(/C=C/c3nnc(-c4ccc(C#N)cc4)o3)n2-c2ccccc2Cl)nc1 +494477,CS(=O)(=O)c1cnc(-c2nnc(/C=C/c3nnc(-c4ccc(C#N)cc4)o3)n2-c2ccccc2Cl)cc1,574.07059,[M+FA]-,15.0,val,CS(=O)(=O)c1ccc(-c2nnc(/C=C/c3nnc(-c4ccc(C#N)cc4)o3)n2-c2ccccc2Cl)nc1 +494478,CS(=O)(=O)c1cnc(-c2nnc(/C=C/c3nnc(-c4ccc(C#N)cc4)o3)n2-c2ccccc2Cl)cc1,530.07966,[M+H]+,20.0,val,CS(=O)(=O)c1ccc(-c2nnc(/C=C/c3nnc(-c4ccc(C#N)cc4)o3)n2-c2ccccc2Cl)nc1 +494479,CS(=O)(=O)c1cnc(-c2nnc(/C=C/c3nnc(-c4ccc(C#N)cc4)o3)n2-c2ccccc2Cl)cc1,530.07966,[M+H]+,20.0,val,CS(=O)(=O)c1ccc(-c2nnc(/C=C/c3nnc(-c4ccc(C#N)cc4)o3)n2-c2ccccc2Cl)nc1 +494480,CS(=O)(=O)c1cnc(-c2nnc(/C=C/c3nnc(-c4ccc(C#N)cc4)o3)n2-c2ccccc2Cl)cc1,530.07966,[M+H]+,60.0,val,CS(=O)(=O)c1ccc(-c2nnc(/C=C/c3nnc(-c4ccc(C#N)cc4)o3)n2-c2ccccc2Cl)nc1 +494481,CS(=O)(=O)c1cnc(-c2nnc(/C=C/c3nnc(-c4ccc(C#N)cc4)o3)n2-c2ccccc2Cl)cc1,530.07966,[M+H]+,20.0,val,CS(=O)(=O)c1ccc(-c2nnc(/C=C/c3nnc(-c4ccc(C#N)cc4)o3)n2-c2ccccc2Cl)nc1 +494482,CS(=O)(=O)c1cnc(-c2nnc(/C=C/c3nnc(-c4ccc(C#N)cc4)o3)n2-c2ccccc2Cl)cc1,530.07966,[M+H]+,60.0,val,CS(=O)(=O)c1ccc(-c2nnc(/C=C/c3nnc(-c4ccc(C#N)cc4)o3)n2-c2ccccc2Cl)nc1 +494483,CS(=O)(=O)c1cnc(-c2nnc(/C=C/c3nnc(-c4ccc(C#N)cc4)o3)n2-c2ccccc2Cl)cc1,530.07966,[M+H]+,20.0,val,CS(=O)(=O)c1ccc(-c2nnc(/C=C/c3nnc(-c4ccc(C#N)cc4)o3)n2-c2ccccc2Cl)nc1 +494484,O=c1c2c(ccc([N+](=O)[O-])c2)oc2cc(NS(=O)(=O)c3ccc(-c4ccccc4)cc3)cc(O)c12,487.06055,[M-H]-,20.0,val,O=c1c2cc([N+](=O)[O-])ccc2oc2cc(NS(=O)(=O)c3ccc(-c4ccccc4)cc3)cc(O)c12 +494485,O=c1c2c(ccc([N+](=O)[O-])c2)oc2cc(NS(=O)(=O)c3ccc(-c4ccccc4)cc3)cc(O)c12,487.06055,[M-H]-,20.0,val,O=c1c2cc([N+](=O)[O-])ccc2oc2cc(NS(=O)(=O)c3ccc(-c4ccccc4)cc3)cc(O)c12 +494486,O=c1c2c(ccc([N+](=O)[O-])c2)oc2cc(NS(=O)(=O)c3ccc(-c4ccccc4)cc3)cc(O)c12,487.06055,[M-H]-,60.0,val,O=c1c2cc([N+](=O)[O-])ccc2oc2cc(NS(=O)(=O)c3ccc(-c4ccccc4)cc3)cc(O)c12 +494487,O=c1c2c(ccc([N+](=O)[O-])c2)oc2cc(NS(=O)(=O)c3ccc(-c4ccccc4)cc3)cc(O)c12,487.06055,[M-H]-,20.0,val,O=c1c2cc([N+](=O)[O-])ccc2oc2cc(NS(=O)(=O)c3ccc(-c4ccccc4)cc3)cc(O)c12 +494488,O=c1c2c(ccc([N+](=O)[O-])c2)oc2cc(NS(=O)(=O)c3ccc(-c4ccccc4)cc3)cc(O)c12,487.06055,[M-H]-,60.0,val,O=c1c2cc([N+](=O)[O-])ccc2oc2cc(NS(=O)(=O)c3ccc(-c4ccccc4)cc3)cc(O)c12 +494489,O=c1c2c(ccc([N+](=O)[O-])c2)oc2cc(NS(=O)(=O)c3ccc(-c4ccccc4)cc3)cc(O)c12,487.06055,[M-H]-,20.0,val,O=c1c2cc([N+](=O)[O-])ccc2oc2cc(NS(=O)(=O)c3ccc(-c4ccccc4)cc3)cc(O)c12 +494490,O=c1cc(-c2ccc([N+](=O)[O-])cc2)nc2c(-c3ccc(Cl)cc3)c(Cc3ccccc3)[nH]n12,455.09164,[M-H]-,20.0,val,O=c1cc(-c2ccc([N+](=O)[O-])cc2)nc2c(-c3ccc(Cl)cc3)c(Cc3ccccc3)[nH]n12 +494491,O=c1cc(-c2ccc([N+](=O)[O-])cc2)nc2c(-c3ccc(Cl)cc3)c(Cc3ccccc3)[nH]n12,455.09164,[M-H]-,20.0,val,O=c1cc(-c2ccc([N+](=O)[O-])cc2)nc2c(-c3ccc(Cl)cc3)c(Cc3ccccc3)[nH]n12 +494492,O=c1cc(-c2ccc([N+](=O)[O-])cc2)nc2c(-c3ccc(Cl)cc3)c(Cc3ccccc3)[nH]n12,455.09164,[M-H]-,60.0,val,O=c1cc(-c2ccc([N+](=O)[O-])cc2)nc2c(-c3ccc(Cl)cc3)c(Cc3ccccc3)[nH]n12 +494493,O=c1cc(-c2ccc([N+](=O)[O-])cc2)nc2c(-c3ccc(Cl)cc3)c(Cc3ccccc3)[nH]n12,455.09164,[M-H]-,20.0,val,O=c1cc(-c2ccc([N+](=O)[O-])cc2)nc2c(-c3ccc(Cl)cc3)c(Cc3ccccc3)[nH]n12 +494494,O=c1cc(-c2ccc([N+](=O)[O-])cc2)nc2c(-c3ccc(Cl)cc3)c(Cc3ccccc3)[nH]n12,455.09164,[M-H]-,60.0,val,O=c1cc(-c2ccc([N+](=O)[O-])cc2)nc2c(-c3ccc(Cl)cc3)c(Cc3ccccc3)[nH]n12 +494495,O=c1cc(-c2ccc([N+](=O)[O-])cc2)nc2c(-c3ccc(Cl)cc3)c(Cc3ccccc3)[nH]n12,457.10619,[M+H]+,20.0,val,O=c1cc(-c2ccc([N+](=O)[O-])cc2)nc2c(-c3ccc(Cl)cc3)c(Cc3ccccc3)[nH]n12 +494496,O=c1cc(-c2ccc([N+](=O)[O-])cc2)nc2c(-c3ccc(Cl)cc3)c(Cc3ccccc3)[nH]n12,457.10619,[M+H]+,20.0,val,O=c1cc(-c2ccc([N+](=O)[O-])cc2)nc2c(-c3ccc(Cl)cc3)c(Cc3ccccc3)[nH]n12 +494497,O=c1cc(-c2ccc([N+](=O)[O-])cc2)nc2c(-c3ccc(Cl)cc3)c(Cc3ccccc3)[nH]n12,457.10619,[M+H]+,60.0,val,O=c1cc(-c2ccc([N+](=O)[O-])cc2)nc2c(-c3ccc(Cl)cc3)c(Cc3ccccc3)[nH]n12 +494498,O=c1cc(-c2ccc([N+](=O)[O-])cc2)nc2c(-c3ccc(Cl)cc3)c(Cc3ccccc3)[nH]n12,457.10619,[M+H]+,45.0,val,O=c1cc(-c2ccc([N+](=O)[O-])cc2)nc2c(-c3ccc(Cl)cc3)c(Cc3ccccc3)[nH]n12 +494499,COc1c(NS(=O)(=O)c2c(F)cc(F)cc2)cc(-c2cc3c(-c4cnncc4)ccnc3cc2)cn1,504.09474,[M-H]-,20.0,val,COc1ncc(-c2ccc3nccc(-c4ccnnc4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F +494500,COc1c(NS(=O)(=O)c2c(F)cc(F)cc2)cc(-c2cc3c(-c4cnncc4)ccnc3cc2)cn1,504.09474,[M-H]-,20.0,val,COc1ncc(-c2ccc3nccc(-c4ccnnc4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F +494501,COc1c(NS(=O)(=O)c2c(F)cc(F)cc2)cc(-c2cc3c(-c4cnncc4)ccnc3cc2)cn1,504.09474,[M-H]-,60.0,val,COc1ncc(-c2ccc3nccc(-c4ccnnc4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F +494502,COc1c(NS(=O)(=O)c2c(F)cc(F)cc2)cc(-c2cc3c(-c4cnncc4)ccnc3cc2)cn1,504.09474,[M-H]-,20.0,val,COc1ncc(-c2ccc3nccc(-c4ccnnc4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F +494503,COc1c(NS(=O)(=O)c2c(F)cc(F)cc2)cc(-c2cc3c(-c4cnncc4)ccnc3cc2)cn1,504.09474,[M-H]-,45.0,val,COc1ncc(-c2ccc3nccc(-c4ccnnc4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F +494504,COc1c(NS(=O)(=O)c2c(F)cc(F)cc2)cc(-c2cc3c(-c4cnncc4)ccnc3cc2)cn1,506.10929,[M+H]+,20.0,val,COc1ncc(-c2ccc3nccc(-c4ccnnc4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F +494505,COc1c(NS(=O)(=O)c2c(F)cc(F)cc2)cc(-c2cc3c(-c4cnncc4)ccnc3cc2)cn1,506.10929,[M+H]+,20.0,val,COc1ncc(-c2ccc3nccc(-c4ccnnc4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F +494506,COc1c(NS(=O)(=O)c2c(F)cc(F)cc2)cc(-c2cc3c(-c4cnncc4)ccnc3cc2)cn1,506.10929,[M+H]+,60.0,val,COc1ncc(-c2ccc3nccc(-c4ccnnc4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F +494507,COc1c(NS(=O)(=O)c2c(F)cc(F)cc2)cc(-c2cc3c(-c4cnncc4)ccnc3cc2)cn1,506.10929,[M+H]+,20.0,val,COc1ncc(-c2ccc3nccc(-c4ccnnc4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F +494508,COc1c(NS(=O)(=O)c2c(F)cc(F)cc2)cc(-c2cc3c(-c4cnncc4)ccnc3cc2)cn1,506.10929,[M+H]+,45.0,val,COc1ncc(-c2ccc3nccc(-c4ccnnc4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F +494509,O=C1CCc2c(Oc3cc4c(cc3)O[C@@H]3[C@@H](c5nc6c(cc(C(F)(F)F)cc6)[nH]5)[C@H]43)ccnc2N1,477.118,[M-H]-,20.0,val,O=C1CCc2c(Oc3ccc4c(c3)[C@@H]3[C@H](O4)[C@H]3c3nc4ccc(C(F)(F)F)cc4[nH]3)ccnc2N1 +494510,O=C1CCc2c(Oc3cc4c(cc3)O[C@@H]3[C@@H](c5nc6c(cc(C(F)(F)F)cc6)[nH]5)[C@H]43)ccnc2N1,477.118,[M-H]-,20.0,val,O=C1CCc2c(Oc3ccc4c(c3)[C@@H]3[C@H](O4)[C@H]3c3nc4ccc(C(F)(F)F)cc4[nH]3)ccnc2N1 +494511,O=C1CCc2c(Oc3cc4c(cc3)O[C@@H]3[C@@H](c5nc6c(cc(C(F)(F)F)cc6)[nH]5)[C@H]43)ccnc2N1,477.118,[M-H]-,60.0,val,O=C1CCc2c(Oc3ccc4c(c3)[C@@H]3[C@H](O4)[C@H]3c3nc4ccc(C(F)(F)F)cc4[nH]3)ccnc2N1 +494512,O=C1CCc2c(Oc3cc4c(cc3)O[C@@H]3[C@@H](c5nc6c(cc(C(F)(F)F)cc6)[nH]5)[C@H]43)ccnc2N1,477.118,[M-H]-,20.0,val,O=C1CCc2c(Oc3ccc4c(c3)[C@@H]3[C@H](O4)[C@H]3c3nc4ccc(C(F)(F)F)cc4[nH]3)ccnc2N1 +494513,O=C1CCc2c(Oc3cc4c(cc3)O[C@@H]3[C@@H](c5nc6c(cc(C(F)(F)F)cc6)[nH]5)[C@H]43)ccnc2N1,477.118,[M-H]-,60.0,val,O=C1CCc2c(Oc3ccc4c(c3)[C@@H]3[C@H](O4)[C@H]3c3nc4ccc(C(F)(F)F)cc4[nH]3)ccnc2N1 +494514,O=C1CCc2c(Oc3cc4c(cc3)O[C@@H]3[C@@H](c5nc6c(cc(C(F)(F)F)cc6)[nH]5)[C@H]43)ccnc2N1,477.118,[M-H]-,20.0,val,O=C1CCc2c(Oc3ccc4c(c3)[C@@H]3[C@H](O4)[C@H]3c3nc4ccc(C(F)(F)F)cc4[nH]3)ccnc2N1 +494515,O=C1CCc2c(Oc3cc4c(cc3)O[C@@H]3[C@@H](c5nc6c(cc(C(F)(F)F)cc6)[nH]5)[C@H]43)ccnc2N1,513.09468,[M+Cl]-,20.0,val,O=C1CCc2c(Oc3ccc4c(c3)[C@@H]3[C@H](O4)[C@H]3c3nc4ccc(C(F)(F)F)cc4[nH]3)ccnc2N1 +494516,O=C1CCc2c(Oc3cc4c(cc3)O[C@@H]3[C@@H](c5nc6c(cc(C(F)(F)F)cc6)[nH]5)[C@H]43)ccnc2N1,513.09468,[M+Cl]-,20.0,val,O=C1CCc2c(Oc3ccc4c(c3)[C@@H]3[C@H](O4)[C@H]3c3nc4ccc(C(F)(F)F)cc4[nH]3)ccnc2N1 +494517,O=C1CCc2c(Oc3cc4c(cc3)O[C@@H]3[C@@H](c5nc6c(cc(C(F)(F)F)cc6)[nH]5)[C@H]43)ccnc2N1,513.09468,[M+Cl]-,60.0,val,O=C1CCc2c(Oc3ccc4c(c3)[C@@H]3[C@H](O4)[C@H]3c3nc4ccc(C(F)(F)F)cc4[nH]3)ccnc2N1 +494518,O=C1CCc2c(Oc3cc4c(cc3)O[C@@H]3[C@@H](c5nc6c(cc(C(F)(F)F)cc6)[nH]5)[C@H]43)ccnc2N1,513.09468,[M+Cl]-,15.0,val,O=C1CCc2c(Oc3ccc4c(c3)[C@@H]3[C@H](O4)[C@H]3c3nc4ccc(C(F)(F)F)cc4[nH]3)ccnc2N1 +494519,O=C1CCc2c(Oc3cc4c(cc3)O[C@@H]3[C@@H](c5nc6c(cc(C(F)(F)F)cc6)[nH]5)[C@H]43)ccnc2N1,513.09468,[M+Cl]-,20.0,val,O=C1CCc2c(Oc3ccc4c(c3)[C@@H]3[C@H](O4)[C@H]3c3nc4ccc(C(F)(F)F)cc4[nH]3)ccnc2N1 +494520,O=C1CCc2c(Oc3cc4c(cc3)O[C@@H]3[C@@H](c5nc6c(cc(C(F)(F)F)cc6)[nH]5)[C@H]43)ccnc2N1,479.13255,[M+H]+,20.0,val,O=C1CCc2c(Oc3ccc4c(c3)[C@@H]3[C@H](O4)[C@H]3c3nc4ccc(C(F)(F)F)cc4[nH]3)ccnc2N1 +494521,O=C1CCc2c(Oc3cc4c(cc3)O[C@@H]3[C@@H](c5nc6c(cc(C(F)(F)F)cc6)[nH]5)[C@H]43)ccnc2N1,479.13255,[M+H]+,20.0,val,O=C1CCc2c(Oc3ccc4c(c3)[C@@H]3[C@H](O4)[C@H]3c3nc4ccc(C(F)(F)F)cc4[nH]3)ccnc2N1 +494522,O=C1CCc2c(Oc3cc4c(cc3)O[C@@H]3[C@@H](c5nc6c(cc(C(F)(F)F)cc6)[nH]5)[C@H]43)ccnc2N1,479.13255,[M+H]+,60.0,val,O=C1CCc2c(Oc3ccc4c(c3)[C@@H]3[C@H](O4)[C@H]3c3nc4ccc(C(F)(F)F)cc4[nH]3)ccnc2N1 +494523,O=C1CCc2c(Oc3cc4c(cc3)O[C@@H]3[C@@H](c5nc6c(cc(C(F)(F)F)cc6)[nH]5)[C@H]43)ccnc2N1,479.13255,[M+H]+,30.0,val,O=C1CCc2c(Oc3ccc4c(c3)[C@@H]3[C@H](O4)[C@H]3c3nc4ccc(C(F)(F)F)cc4[nH]3)ccnc2N1 +494524,O=C1CCc2c(Oc3cc4c(cc3)O[C@@H]3[C@@H](c5nc6c(cc(C(F)(F)F)cc6)[nH]5)[C@H]43)ccnc2N1,479.13255,[M+H]+,20.0,val,O=C1CCc2c(Oc3ccc4c(c3)[C@@H]3[C@H](O4)[C@H]3c3nc4ccc(C(F)(F)F)cc4[nH]3)ccnc2N1 +494525,O=C1CCc2c(Oc3cc4c(cc3)O[C@@H]3[C@@H](c5nc6c(cc(C(F)(F)F)cc6)[nH]5)[C@H]43)ccnc2N1,479.13255,[M+H]+,60.0,val,O=C1CCc2c(Oc3ccc4c(c3)[C@@H]3[C@H](O4)[C@H]3c3nc4ccc(C(F)(F)F)cc4[nH]3)ccnc2N1 +494526,O=C1CCc2c(Oc3cc4c(cc3)O[C@@H]3[C@@H](c5nc6c(cc(C(F)(F)F)cc6)[nH]5)[C@H]43)ccnc2N1,479.13255,[M+H]+,30.0,val,O=C1CCc2c(Oc3ccc4c(c3)[C@@H]3[C@H](O4)[C@H]3c3nc4ccc(C(F)(F)F)cc4[nH]3)ccnc2N1 +494527,O=C1CCc2c(Oc3cc4c(cc3)O[C@@H]3[C@@H](c5nc6c(cc(C(F)(F)F)cc6)[nH]5)[C@H]43)ccnc2N1,479.13255,[M+H]+,20.0,val,O=C1CCc2c(Oc3ccc4c(c3)[C@@H]3[C@H](O4)[C@H]3c3nc4ccc(C(F)(F)F)cc4[nH]3)ccnc2N1 +494528,Cc1cn(C(=O)c2c(C(C)(C)F)onc2-c2c(Cl)cc(Cl)cc2Cl)c2cccc(/C=C/C(=O)O)c12,533.02434,[M-H]-,20.0,val,Cc1cn(C(=O)c2c(-c3c(Cl)cc(Cl)cc3Cl)noc2C(C)(C)F)c2cccc(/C=C/C(=O)O)c12 +494529,Cc1cn(C(=O)c2c(C(C)(C)F)onc2-c2c(Cl)cc(Cl)cc2Cl)c2cccc(/C=C/C(=O)O)c12,533.02434,[M-H]-,20.0,val,Cc1cn(C(=O)c2c(-c3c(Cl)cc(Cl)cc3Cl)noc2C(C)(C)F)c2cccc(/C=C/C(=O)O)c12 +494530,Cc1cn(C(=O)c2c(C(C)(C)F)onc2-c2c(Cl)cc(Cl)cc2Cl)c2cccc(/C=C/C(=O)O)c12,533.02434,[M-H]-,60.0,val,Cc1cn(C(=O)c2c(-c3c(Cl)cc(Cl)cc3Cl)noc2C(C)(C)F)c2cccc(/C=C/C(=O)O)c12 +494531,Cc1cn(C(=O)c2c(C(C)(C)F)onc2-c2c(Cl)cc(Cl)cc2Cl)c2cccc(/C=C/C(=O)O)c12,533.02434,[M-H]-,30.0,val,Cc1cn(C(=O)c2c(-c3c(Cl)cc(Cl)cc3Cl)noc2C(C)(C)F)c2cccc(/C=C/C(=O)O)c12 +494532,Cc1cn(C(=O)c2c(C(C)(C)F)onc2-c2c(Cl)cc(Cl)cc2Cl)c2cccc(/C=C/C(=O)O)c12,533.02434,[M-H]-,20.0,val,Cc1cn(C(=O)c2c(-c3c(Cl)cc(Cl)cc3Cl)noc2C(C)(C)F)c2cccc(/C=C/C(=O)O)c12 +494533,Cc1cn(C(=O)c2c(C(C)(C)F)onc2-c2c(Cl)cc(Cl)cc2Cl)c2cccc(/C=C/C(=O)O)c12,569.00102,[M+Cl]-,20.0,val,Cc1cn(C(=O)c2c(-c3c(Cl)cc(Cl)cc3Cl)noc2C(C)(C)F)c2cccc(/C=C/C(=O)O)c12 +494534,Cc1cn(C(=O)c2c(C(C)(C)F)onc2-c2c(Cl)cc(Cl)cc2Cl)c2cccc(/C=C/C(=O)O)c12,569.00102,[M+Cl]-,20.0,val,Cc1cn(C(=O)c2c(-c3c(Cl)cc(Cl)cc3Cl)noc2C(C)(C)F)c2cccc(/C=C/C(=O)O)c12 +494535,Cc1cn(C(=O)c2c(C(C)(C)F)onc2-c2c(Cl)cc(Cl)cc2Cl)c2cccc(/C=C/C(=O)O)c12,569.00102,[M+Cl]-,60.0,val,Cc1cn(C(=O)c2c(-c3c(Cl)cc(Cl)cc3Cl)noc2C(C)(C)F)c2cccc(/C=C/C(=O)O)c12 +494536,Cc1cn(C(=O)c2c(C(C)(C)F)onc2-c2c(Cl)cc(Cl)cc2Cl)c2cccc(/C=C/C(=O)O)c12,569.00102,[M+Cl]-,15.0,val,Cc1cn(C(=O)c2c(-c3c(Cl)cc(Cl)cc3Cl)noc2C(C)(C)F)c2cccc(/C=C/C(=O)O)c12 +494537,Cc1cn(C(=O)c2c(C(C)(C)F)onc2-c2c(Cl)cc(Cl)cc2Cl)c2cccc(/C=C/C(=O)O)c12,569.00102,[M+Cl]-,20.0,val,Cc1cn(C(=O)c2c(-c3c(Cl)cc(Cl)cc3Cl)noc2C(C)(C)F)c2cccc(/C=C/C(=O)O)c12 +494538,Cc1cn(C(=O)c2c(C(C)(C)F)onc2-c2c(Cl)cc(Cl)cc2Cl)c2cccc(/C=C/C(=O)O)c12,579.02982,[M+FA]-,20.0,val,Cc1cn(C(=O)c2c(-c3c(Cl)cc(Cl)cc3Cl)noc2C(C)(C)F)c2cccc(/C=C/C(=O)O)c12 +494539,Cc1cn(C(=O)c2c(C(C)(C)F)onc2-c2c(Cl)cc(Cl)cc2Cl)c2cccc(/C=C/C(=O)O)c12,579.02982,[M+FA]-,20.0,val,Cc1cn(C(=O)c2c(-c3c(Cl)cc(Cl)cc3Cl)noc2C(C)(C)F)c2cccc(/C=C/C(=O)O)c12 +494540,Cc1cn(C(=O)c2c(C(C)(C)F)onc2-c2c(Cl)cc(Cl)cc2Cl)c2cccc(/C=C/C(=O)O)c12,579.02982,[M+FA]-,60.0,val,Cc1cn(C(=O)c2c(-c3c(Cl)cc(Cl)cc3Cl)noc2C(C)(C)F)c2cccc(/C=C/C(=O)O)c12 +494541,Cc1cn(C(=O)c2c(C(C)(C)F)onc2-c2c(Cl)cc(Cl)cc2Cl)c2cccc(/C=C/C(=O)O)c12,579.02982,[M+FA]-,15.0,val,Cc1cn(C(=O)c2c(-c3c(Cl)cc(Cl)cc3Cl)noc2C(C)(C)F)c2cccc(/C=C/C(=O)O)c12 +494542,Cc1cn(C(=O)c2c(C(C)(C)F)onc2-c2c(Cl)cc(Cl)cc2Cl)c2cccc(/C=C/C(=O)O)c12,579.02982,[M+FA]-,20.0,val,Cc1cn(C(=O)c2c(-c3c(Cl)cc(Cl)cc3Cl)noc2C(C)(C)F)c2cccc(/C=C/C(=O)O)c12 +494543,N#Cc1c(-c2ccc(OCCO)cc2)c(C#N)c(SCc2csc(-c3ccc(Cl)cc3)n2)nc1N,518.05177,[M-H]-,20.0,val,N#Cc1c(N)nc(SCc2csc(-c3ccc(Cl)cc3)n2)c(C#N)c1-c1ccc(OCCO)cc1 +494544,N#Cc1c(-c2ccc(OCCO)cc2)c(C#N)c(SCc2csc(-c3ccc(Cl)cc3)n2)nc1N,518.05177,[M-H]-,20.0,val,N#Cc1c(N)nc(SCc2csc(-c3ccc(Cl)cc3)n2)c(C#N)c1-c1ccc(OCCO)cc1 +494545,N#Cc1c(-c2ccc(OCCO)cc2)c(C#N)c(SCc2csc(-c3ccc(Cl)cc3)n2)nc1N,518.05177,[M-H]-,60.0,val,N#Cc1c(N)nc(SCc2csc(-c3ccc(Cl)cc3)n2)c(C#N)c1-c1ccc(OCCO)cc1 +494546,N#Cc1c(-c2ccc(OCCO)cc2)c(C#N)c(SCc2csc(-c3ccc(Cl)cc3)n2)nc1N,518.05177,[M-H]-,30.0,val,N#Cc1c(N)nc(SCc2csc(-c3ccc(Cl)cc3)n2)c(C#N)c1-c1ccc(OCCO)cc1 +494547,N#Cc1c(-c2ccc(OCCO)cc2)c(C#N)c(SCc2csc(-c3ccc(Cl)cc3)n2)nc1N,518.05177,[M-H]-,20.0,val,N#Cc1c(N)nc(SCc2csc(-c3ccc(Cl)cc3)n2)c(C#N)c1-c1ccc(OCCO)cc1 +494548,C/C(=N\NC(=O)C(NC(=O)c1ccccc1)c1n[nH]c(=O)c2ccccc12)c1cc(Br)ccc1,516.06768,[M-H]-,20.0,val,C/C(=N\NC(=O)C(NC(=O)c1ccccc1)c1n[nH]c(=O)c2ccccc12)c1cccc(Br)c1 +494549,C/C(=N\NC(=O)C(NC(=O)c1ccccc1)c1n[nH]c(=O)c2ccccc12)c1cc(Br)ccc1,516.06768,[M-H]-,20.0,val,C/C(=N\NC(=O)C(NC(=O)c1ccccc1)c1n[nH]c(=O)c2ccccc12)c1cccc(Br)c1 +494550,C/C(=N\NC(=O)C(NC(=O)c1ccccc1)c1n[nH]c(=O)c2ccccc12)c1cc(Br)ccc1,516.06768,[M-H]-,60.0,val,C/C(=N\NC(=O)C(NC(=O)c1ccccc1)c1n[nH]c(=O)c2ccccc12)c1cccc(Br)c1 +494551,C/C(=N\NC(=O)C(NC(=O)c1ccccc1)c1n[nH]c(=O)c2ccccc12)c1cc(Br)ccc1,516.06768,[M-H]-,30.0,val,C/C(=N\NC(=O)C(NC(=O)c1ccccc1)c1n[nH]c(=O)c2ccccc12)c1cccc(Br)c1 +494552,C/C(=N\NC(=O)C(NC(=O)c1ccccc1)c1n[nH]c(=O)c2ccccc12)c1cc(Br)ccc1,516.06768,[M-H]-,20.0,val,C/C(=N\NC(=O)C(NC(=O)c1ccccc1)c1n[nH]c(=O)c2ccccc12)c1cccc(Br)c1 +494553,C/C(=N\NC(=O)C(NC(=O)c1ccccc1)c1n[nH]c(=O)c2ccccc12)c1cc(Br)ccc1,516.06768,[M-H]-,60.0,val,C/C(=N\NC(=O)C(NC(=O)c1ccccc1)c1n[nH]c(=O)c2ccccc12)c1cccc(Br)c1 +494554,C/C(=N\NC(=O)C(NC(=O)c1ccccc1)c1n[nH]c(=O)c2ccccc12)c1cc(Br)ccc1,516.06768,[M-H]-,30.0,val,C/C(=N\NC(=O)C(NC(=O)c1ccccc1)c1n[nH]c(=O)c2ccccc12)c1cccc(Br)c1 +494555,C/C(=N\NC(=O)C(NC(=O)c1ccccc1)c1n[nH]c(=O)c2ccccc12)c1cc(Br)ccc1,516.06768,[M-H]-,20.0,val,C/C(=N\NC(=O)C(NC(=O)c1ccccc1)c1n[nH]c(=O)c2ccccc12)c1cccc(Br)c1 +494556,C/C(=N\NC(=O)C(NC(=O)c1ccccc1)c1n[nH]c(=O)c2ccccc12)c1cc(Br)ccc1,518.08223,[M+H]+,20.0,val,C/C(=N\NC(=O)C(NC(=O)c1ccccc1)c1n[nH]c(=O)c2ccccc12)c1cccc(Br)c1 +494557,C/C(=N\NC(=O)C(NC(=O)c1ccccc1)c1n[nH]c(=O)c2ccccc12)c1cc(Br)ccc1,518.08223,[M+H]+,20.0,val,C/C(=N\NC(=O)C(NC(=O)c1ccccc1)c1n[nH]c(=O)c2ccccc12)c1cccc(Br)c1 +494558,C/C(=N\NC(=O)C(NC(=O)c1ccccc1)c1n[nH]c(=O)c2ccccc12)c1cc(Br)ccc1,518.08223,[M+H]+,60.0,val,C/C(=N\NC(=O)C(NC(=O)c1ccccc1)c1n[nH]c(=O)c2ccccc12)c1cccc(Br)c1 +494559,C/C(=N\NC(=O)C(NC(=O)c1ccccc1)c1n[nH]c(=O)c2ccccc12)c1cc(Br)ccc1,518.08223,[M+H]+,30.0,val,C/C(=N\NC(=O)C(NC(=O)c1ccccc1)c1n[nH]c(=O)c2ccccc12)c1cccc(Br)c1 +494560,C/C(=N\NC(=O)C(NC(=O)c1ccccc1)c1n[nH]c(=O)c2ccccc12)c1cc(Br)ccc1,518.08223,[M+H]+,20.0,val,C/C(=N\NC(=O)C(NC(=O)c1ccccc1)c1n[nH]c(=O)c2ccccc12)c1cccc(Br)c1 +494561,O=C(NCc1ccc(F)cc1F)c1ccc2c(c1)nc1n2CCN(Cc2ccccc2)C1=O,447.16271,[M+H]+,45.0,val,O=C(NCc1ccc(F)cc1F)c1ccc2c(c1)nc1n2CCN(Cc2ccccc2)C1=O +494562,O=C(NCc1ccc(F)cc1F)c1ccc2c(c1)nc1n2CCN(Cc2ccccc2)C1=O,447.16271,[M+H]+,45.0,val,O=C(NCc1ccc(F)cc1F)c1ccc2c(c1)nc1n2CCN(Cc2ccccc2)C1=O +494563,O=C(NCc1ccc(F)cc1F)c1ccc2c(c1)nc1n2CCN(Cc2ccccc2)C1=O,447.16271,[M+H]+,45.0,val,O=C(NCc1ccc(F)cc1F)c1ccc2c(c1)nc1n2CCN(Cc2ccccc2)C1=O +494564,O=C(NCc1ccc(F)cc1F)c1ccc2c(c1)nc1n2CCN(Cc2ccccc2)C1=O,447.16271,[M+H]+,20.0,val,O=C(NCc1ccc(F)cc1F)c1ccc2c(c1)nc1n2CCN(Cc2ccccc2)C1=O +494565,O=C(NCc1ccc(F)cc1F)c1ccc2c(c1)nc1n2CCN(Cc2ccccc2)C1=O,447.16271,[M+H]+,60.0,val,O=C(NCc1ccc(F)cc1F)c1ccc2c(c1)nc1n2CCN(Cc2ccccc2)C1=O +494566,O=C(Cn1nc(-c2cccc3ccccc23)ccc1=O)N[C@@H](Cc1ccccc1)C(=O)O,426.14593,[M-H]-,20.0,val,O=C(Cn1nc(-c2cccc3ccccc23)ccc1=O)N[C@@H](Cc1ccccc1)C(=O)O +494567,O=C(Cn1nc(-c2cccc3ccccc23)ccc1=O)N[C@@H](Cc1ccccc1)C(=O)O,426.14593,[M-H]-,20.0,val,O=C(Cn1nc(-c2cccc3ccccc23)ccc1=O)N[C@@H](Cc1ccccc1)C(=O)O +494568,O=C(Cn1nc(-c2cccc3ccccc23)ccc1=O)N[C@@H](Cc1ccccc1)C(=O)O,426.14593,[M-H]-,60.0,val,O=C(Cn1nc(-c2cccc3ccccc23)ccc1=O)N[C@@H](Cc1ccccc1)C(=O)O +494569,O=C(Cn1nc(-c2cccc3ccccc23)ccc1=O)N[C@@H](Cc1ccccc1)C(=O)O,426.14593,[M-H]-,30.0,val,O=C(Cn1nc(-c2cccc3ccccc23)ccc1=O)N[C@@H](Cc1ccccc1)C(=O)O +494570,O=C(Cn1nc(-c2cccc3ccccc23)ccc1=O)N[C@@H](Cc1ccccc1)C(=O)O,426.14593,[M-H]-,20.0,val,O=C(Cn1nc(-c2cccc3ccccc23)ccc1=O)N[C@@H](Cc1ccccc1)C(=O)O +494571,O=C(Cn1nc(-c2cc3ccccc3cc2)ccc1=O)N[C@@H](Cc1ccccc1)C(=O)O,426.14593,[M-H]-,20.0,val,O=C(Cn1nc(-c2ccc3ccccc3c2)ccc1=O)N[C@@H](Cc1ccccc1)C(=O)O +494572,O=C(Cn1nc(-c2cc3ccccc3cc2)ccc1=O)N[C@@H](Cc1ccccc1)C(=O)O,426.14593,[M-H]-,20.0,val,O=C(Cn1nc(-c2ccc3ccccc3c2)ccc1=O)N[C@@H](Cc1ccccc1)C(=O)O +494573,O=C(Cn1nc(-c2cc3ccccc3cc2)ccc1=O)N[C@@H](Cc1ccccc1)C(=O)O,426.14593,[M-H]-,60.0,val,O=C(Cn1nc(-c2ccc3ccccc3c2)ccc1=O)N[C@@H](Cc1ccccc1)C(=O)O +494574,O=C(Cn1nc(-c2cc3ccccc3cc2)ccc1=O)N[C@@H](Cc1ccccc1)C(=O)O,426.14593,[M-H]-,30.0,val,O=C(Cn1nc(-c2ccc3ccccc3c2)ccc1=O)N[C@@H](Cc1ccccc1)C(=O)O +494575,O=C(Cn1nc(-c2cc3ccccc3cc2)ccc1=O)N[C@@H](Cc1ccccc1)C(=O)O,426.14593,[M-H]-,20.0,val,O=C(Cn1nc(-c2ccc3ccccc3c2)ccc1=O)N[C@@H](Cc1ccccc1)C(=O)O +494576,O=C1c2c(c(-c3ccccc3O)n[nH]2)C(c2cc(Oc3ccccc3)ccc2)N1CCO,426.14593,[M-H]-,20.0,val,O=C1c2[nH]nc(-c3ccccc3O)c2C(c2cccc(Oc3ccccc3)c2)N1CCO +494577,O=C1c2c(c(-c3ccccc3O)n[nH]2)C(c2cc(Oc3ccccc3)ccc2)N1CCO,426.14593,[M-H]-,20.0,val,O=C1c2[nH]nc(-c3ccccc3O)c2C(c2cccc(Oc3ccccc3)c2)N1CCO +494578,O=C1c2c(c(-c3ccccc3O)n[nH]2)C(c2cc(Oc3ccccc3)ccc2)N1CCO,426.14593,[M-H]-,60.0,val,O=C1c2[nH]nc(-c3ccccc3O)c2C(c2cccc(Oc3ccccc3)c2)N1CCO +494579,O=C1c2c(c(-c3ccccc3O)n[nH]2)C(c2cc(Oc3ccccc3)ccc2)N1CCO,426.14593,[M-H]-,20.0,val,O=C1c2[nH]nc(-c3ccccc3O)c2C(c2cccc(Oc3ccccc3)c2)N1CCO +494580,O=C1c2c(c(-c3ccccc3O)n[nH]2)C(c2cc(Oc3ccccc3)ccc2)N1CCO,426.14593,[M-H]-,45.0,val,O=C1c2[nH]nc(-c3ccccc3O)c2C(c2cccc(Oc3ccccc3)c2)N1CCO +494581,O=C1c2c(c(-c3ccccc3O)n[nH]2)C(c2cc(Oc3ccccc3)ccc2)N1CCO,426.14593,[M-H]-,60.0,val,O=C1c2[nH]nc(-c3ccccc3O)c2C(c2cccc(Oc3ccccc3)c2)N1CCO +494582,O=C1c2c(c(-c3ccccc3O)n[nH]2)C(c2cc(Oc3ccccc3)ccc2)N1CCO,426.14593,[M-H]-,20.0,val,O=C1c2[nH]nc(-c3ccccc3O)c2C(c2cccc(Oc3ccccc3)c2)N1CCO +494583,O=C1c2c(c(-c3ccccc3O)n[nH]2)C(c2cc(Oc3ccccc3)ccc2)N1CCO,426.14593,[M-H]-,45.0,val,O=C1c2[nH]nc(-c3ccccc3O)c2C(c2cccc(Oc3ccccc3)c2)N1CCO +494584,O=C(Cn1nc(-c2cc3ccccc3cc2)ccc1=O)N[C@@H](Cc1ccccc1)C(=O)O,428.16048,[M+H]+,20.0,val,O=C(Cn1nc(-c2ccc3ccccc3c2)ccc1=O)N[C@@H](Cc1ccccc1)C(=O)O +494585,O=C(Cn1nc(-c2cc3ccccc3cc2)ccc1=O)N[C@@H](Cc1ccccc1)C(=O)O,428.16048,[M+H]+,20.0,val,O=C(Cn1nc(-c2ccc3ccccc3c2)ccc1=O)N[C@@H](Cc1ccccc1)C(=O)O +494586,O=C(Cn1nc(-c2cc3ccccc3cc2)ccc1=O)N[C@@H](Cc1ccccc1)C(=O)O,428.16048,[M+H]+,60.0,val,O=C(Cn1nc(-c2ccc3ccccc3c2)ccc1=O)N[C@@H](Cc1ccccc1)C(=O)O +494587,O=C(Cn1nc(-c2cc3ccccc3cc2)ccc1=O)N[C@@H](Cc1ccccc1)C(=O)O,428.16048,[M+H]+,15.0,val,O=C(Cn1nc(-c2ccc3ccccc3c2)ccc1=O)N[C@@H](Cc1ccccc1)C(=O)O +494588,O=C(Cn1nc(-c2cc3ccccc3cc2)ccc1=O)N[C@@H](Cc1ccccc1)C(=O)O,428.16048,[M+H]+,20.0,val,O=C(Cn1nc(-c2ccc3ccccc3c2)ccc1=O)N[C@@H](Cc1ccccc1)C(=O)O +494589,O=C(Cn1nc(-c2cc3ccccc3cc2)ccc1=O)N[C@@H](Cc1ccccc1)C(=O)O,428.16048,[M+H]+,60.0,val,O=C(Cn1nc(-c2ccc3ccccc3c2)ccc1=O)N[C@@H](Cc1ccccc1)C(=O)O +494590,O=C(Cn1nc(-c2cc3ccccc3cc2)ccc1=O)N[C@@H](Cc1ccccc1)C(=O)O,428.16048,[M+H]+,15.0,val,O=C(Cn1nc(-c2ccc3ccccc3c2)ccc1=O)N[C@@H](Cc1ccccc1)C(=O)O +494591,O=C(Cn1nc(-c2cc3ccccc3cc2)ccc1=O)N[C@@H](Cc1ccccc1)C(=O)O,428.16048,[M+H]+,20.0,val,O=C(Cn1nc(-c2ccc3ccccc3c2)ccc1=O)N[C@@H](Cc1ccccc1)C(=O)O +494592,O=C(Cn1nc(-c2cccc3ccccc23)ccc1=O)N[C@@H](Cc1ccccc1)C(=O)O,428.16048,[M+H]+,20.0,val,O=C(Cn1nc(-c2cccc3ccccc23)ccc1=O)N[C@@H](Cc1ccccc1)C(=O)O +494593,O=C(Cn1nc(-c2cccc3ccccc23)ccc1=O)N[C@@H](Cc1ccccc1)C(=O)O,428.16048,[M+H]+,20.0,val,O=C(Cn1nc(-c2cccc3ccccc23)ccc1=O)N[C@@H](Cc1ccccc1)C(=O)O +494594,O=C(Cn1nc(-c2cccc3ccccc23)ccc1=O)N[C@@H](Cc1ccccc1)C(=O)O,428.16048,[M+H]+,60.0,val,O=C(Cn1nc(-c2cccc3ccccc23)ccc1=O)N[C@@H](Cc1ccccc1)C(=O)O +494595,O=C(Cn1nc(-c2cccc3ccccc23)ccc1=O)N[C@@H](Cc1ccccc1)C(=O)O,428.16048,[M+H]+,15.0,val,O=C(Cn1nc(-c2cccc3ccccc23)ccc1=O)N[C@@H](Cc1ccccc1)C(=O)O +494596,O=C(Cn1nc(-c2cccc3ccccc23)ccc1=O)N[C@@H](Cc1ccccc1)C(=O)O,428.16048,[M+H]+,20.0,val,O=C(Cn1nc(-c2cccc3ccccc23)ccc1=O)N[C@@H](Cc1ccccc1)C(=O)O +494597,O=C1c2c(c(-c3ccccc3O)n[nH]2)C(c2cc(Oc3ccccc3)ccc2)N1CCO,428.16048,[M+H]+,20.0,val,O=C1c2[nH]nc(-c3ccccc3O)c2C(c2cccc(Oc3ccccc3)c2)N1CCO +494598,O=C1c2c(c(-c3ccccc3O)n[nH]2)C(c2cc(Oc3ccccc3)ccc2)N1CCO,428.16048,[M+H]+,20.0,val,O=C1c2[nH]nc(-c3ccccc3O)c2C(c2cccc(Oc3ccccc3)c2)N1CCO +494599,O=C1c2c(c(-c3ccccc3O)n[nH]2)C(c2cc(Oc3ccccc3)ccc2)N1CCO,428.16048,[M+H]+,60.0,val,O=C1c2[nH]nc(-c3ccccc3O)c2C(c2cccc(Oc3ccccc3)c2)N1CCO +494600,O=C1c2c(c(-c3ccccc3O)n[nH]2)C(c2cc(Oc3ccccc3)ccc2)N1CCO,428.16048,[M+H]+,30.0,val,O=C1c2[nH]nc(-c3ccccc3O)c2C(c2cccc(Oc3ccccc3)c2)N1CCO +494601,O=C1c2c(c(-c3ccccc3O)n[nH]2)C(c2cc(Oc3ccccc3)ccc2)N1CCO,428.16048,[M+H]+,20.0,val,O=C1c2[nH]nc(-c3ccccc3O)c2C(c2cccc(Oc3ccccc3)c2)N1CCO +494602,O=C1c2c(c(-c3ccccc3O)n[nH]2)C(c2cc(Oc3ccccc3)ccc2)N1CCO,428.16048,[M+H]+,60.0,val,O=C1c2[nH]nc(-c3ccccc3O)c2C(c2cccc(Oc3ccccc3)c2)N1CCO +494603,O=C1c2c(c(-c3ccccc3O)n[nH]2)C(c2cc(Oc3ccccc3)ccc2)N1CCO,428.16048,[M+H]+,30.0,val,O=C1c2[nH]nc(-c3ccccc3O)c2C(c2cccc(Oc3ccccc3)c2)N1CCO +494604,O=C1c2c(c(-c3ccccc3O)n[nH]2)C(c2cc(Oc3ccccc3)ccc2)N1CCO,428.16048,[M+H]+,20.0,val,O=C1c2[nH]nc(-c3ccccc3O)c2C(c2cccc(Oc3ccccc3)c2)N1CCO +494605,Nc1ncc(C(=O)Nc2cccc(-c3nc4c(oc5c4cccn5)c(N4CCOCC4)n3)c2)cc1,466.16331,[M-H]-,20.0,val,Nc1ccc(C(=O)Nc2cccc(-c3nc(N4CCOCC4)c4oc5ncccc5c4n3)c2)cn1 +494606,Nc1ncc(C(=O)Nc2cccc(-c3nc4c(oc5c4cccn5)c(N4CCOCC4)n3)c2)cc1,466.16331,[M-H]-,20.0,val,Nc1ccc(C(=O)Nc2cccc(-c3nc(N4CCOCC4)c4oc5ncccc5c4n3)c2)cn1 +494607,Nc1ncc(C(=O)Nc2cccc(-c3nc4c(oc5c4cccn5)c(N4CCOCC4)n3)c2)cc1,466.16331,[M-H]-,60.0,val,Nc1ccc(C(=O)Nc2cccc(-c3nc(N4CCOCC4)c4oc5ncccc5c4n3)c2)cn1 +494608,Nc1ncc(C(=O)Nc2cccc(-c3nc4c(oc5c4cccn5)c(N4CCOCC4)n3)c2)cc1,466.16331,[M-H]-,20.0,val,Nc1ccc(C(=O)Nc2cccc(-c3nc(N4CCOCC4)c4oc5ncccc5c4n3)c2)cn1 +494609,Nc1ncc(C(=O)Nc2cccc(-c3nc4c(oc5c4cccn5)c(N4CCOCC4)n3)c2)cc1,466.16331,[M-H]-,45.0,val,Nc1ccc(C(=O)Nc2cccc(-c3nc(N4CCOCC4)c4oc5ncccc5c4n3)c2)cn1 +494610,Nc1ncc(C(=O)Nc2cccc(-c3nc4c(oc5c4cccn5)c(N4CCOCC4)n3)c2)cc1,512.16879,[M+FA]-,15.0,val,Nc1ccc(C(=O)Nc2cccc(-c3nc(N4CCOCC4)c4oc5ncccc5c4n3)c2)cn1 +494611,Nc1ncc(C(=O)Nc2cccc(-c3nc4c(oc5c4cccn5)c(N4CCOCC4)n3)c2)cc1,512.16879,[M+FA]-,15.0,val,Nc1ccc(C(=O)Nc2cccc(-c3nc(N4CCOCC4)c4oc5ncccc5c4n3)c2)cn1 +494612,Nc1ncc(C(=O)Nc2cccc(-c3nc4c(oc5c4cccn5)c(N4CCOCC4)n3)c2)cc1,512.16879,[M+FA]-,20.0,val,Nc1ccc(C(=O)Nc2cccc(-c3nc(N4CCOCC4)c4oc5ncccc5c4n3)c2)cn1 +494613,Nc1ncc(C(=O)Nc2cccc(-c3nc4c(oc5c4cccn5)c(N4CCOCC4)n3)c2)cc1,512.16879,[M+FA]-,60.0,val,Nc1ccc(C(=O)Nc2cccc(-c3nc(N4CCOCC4)c4oc5ncccc5c4n3)c2)cn1 +494614,Nc1ncc(C(=O)Nc2cccc(-c3nc4c(oc5c4cccn5)c(N4CCOCC4)n3)c2)cc1,512.16879,[M+FA]-,15.0,val,Nc1ccc(C(=O)Nc2cccc(-c3nc(N4CCOCC4)c4oc5ncccc5c4n3)c2)cn1 +494615,Nc1ncc(C(=O)Nc2cccc(-c3nc4c(oc5c4cccn5)c(N4CCOCC4)n3)c2)cc1,468.17786,[M+H]+,20.0,val,Nc1ccc(C(=O)Nc2cccc(-c3nc(N4CCOCC4)c4oc5ncccc5c4n3)c2)cn1 +494616,Nc1ncc(C(=O)Nc2cccc(-c3nc4c(oc5c4cccn5)c(N4CCOCC4)n3)c2)cc1,468.17786,[M+H]+,20.0,val,Nc1ccc(C(=O)Nc2cccc(-c3nc(N4CCOCC4)c4oc5ncccc5c4n3)c2)cn1 +494617,Nc1ncc(C(=O)Nc2cccc(-c3nc4c(oc5c4cccn5)c(N4CCOCC4)n3)c2)cc1,468.17786,[M+H]+,60.0,val,Nc1ccc(C(=O)Nc2cccc(-c3nc(N4CCOCC4)c4oc5ncccc5c4n3)c2)cn1 +494618,Nc1ncc(C(=O)Nc2cccc(-c3nc4c(oc5c4cccn5)c(N4CCOCC4)n3)c2)cc1,468.17786,[M+H]+,20.0,val,Nc1ccc(C(=O)Nc2cccc(-c3nc(N4CCOCC4)c4oc5ncccc5c4n3)c2)cn1 +494619,Nc1ncc(C(=O)Nc2cccc(-c3nc4c(oc5c4cccn5)c(N4CCOCC4)n3)c2)cc1,468.17786,[M+H]+,60.0,val,Nc1ccc(C(=O)Nc2cccc(-c3nc(N4CCOCC4)c4oc5ncccc5c4n3)c2)cn1 +494620,O=C(O)[C@@H](Cc1ccccc1)NCc1c2oc(=O)cc(-c3ccccc3)c2ccc1O,416.14925,[M+H]+,20.0,val,O=C(O)[C@@H](Cc1ccccc1)NCc1c(O)ccc2c(-c3ccccc3)cc(=O)oc12 +494621,O=C(O)[C@@H](Cc1ccccc1)NCc1c2oc(=O)cc(-c3ccccc3)c2ccc1O,416.14925,[M+H]+,20.0,val,O=C(O)[C@@H](Cc1ccccc1)NCc1c(O)ccc2c(-c3ccccc3)cc(=O)oc12 +494622,O=C(O)[C@@H](Cc1ccccc1)NCc1c2oc(=O)cc(-c3ccccc3)c2ccc1O,416.14925,[M+H]+,30.0,val,O=C(O)[C@@H](Cc1ccccc1)NCc1c(O)ccc2c(-c3ccccc3)cc(=O)oc12 +494623,O=C(O)[C@@H](Cc1ccccc1)NCc1c2oc(=O)cc(-c3ccccc3)c2ccc1O,416.14925,[M+H]+,20.0,val,O=C(O)[C@@H](Cc1ccccc1)NCc1c(O)ccc2c(-c3ccccc3)cc(=O)oc12 +494624,O=C(O)[C@@H](Cc1ccccc1)NCc1c2oc(=O)cc(-c3ccccc3)c2ccc1O,416.14925,[M+H]+,20.0,val,O=C(O)[C@@H](Cc1ccccc1)NCc1c(O)ccc2c(-c3ccccc3)cc(=O)oc12 +494625,CN1CCN(c2nc3c(cccc3F)c(=O)n2-c2ccc(Oc3ccc(F)cc3)cc2)CC1,449.17836,[M+H]+,20.0,val,CN1CCN(c2nc3c(F)cccc3c(=O)n2-c2ccc(Oc3ccc(F)cc3)cc2)CC1 +494626,CN1CCN(c2nc3c(cccc3F)c(=O)n2-c2ccc(Oc3ccc(F)cc3)cc2)CC1,449.17836,[M+H]+,20.0,val,CN1CCN(c2nc3c(F)cccc3c(=O)n2-c2ccc(Oc3ccc(F)cc3)cc2)CC1 +494627,CN1CCN(c2nc3c(cccc3F)c(=O)n2-c2ccc(Oc3ccc(F)cc3)cc2)CC1,449.17836,[M+H]+,60.0,val,CN1CCN(c2nc3c(F)cccc3c(=O)n2-c2ccc(Oc3ccc(F)cc3)cc2)CC1 +494628,CN1CCN(c2nc3c(cccc3F)c(=O)n2-c2ccc(Oc3ccc(F)cc3)cc2)CC1,449.17836,[M+H]+,30.0,val,CN1CCN(c2nc3c(F)cccc3c(=O)n2-c2ccc(Oc3ccc(F)cc3)cc2)CC1 +494629,CN1CCN(c2nc3c(cccc3F)c(=O)n2-c2ccc(Oc3ccc(F)cc3)cc2)CC1,449.17836,[M+H]+,20.0,val,CN1CCN(c2nc3c(F)cccc3c(=O)n2-c2ccc(Oc3ccc(F)cc3)cc2)CC1 +494630,CC1Cc2ccccc2N1S(=O)(=O)c1cc(C(=O)Nc2cc3c(cc2)NC(=O)CC3)c(F)cc1,478.12423,[M-H]-,20.0,val,CC1Cc2ccccc2N1S(=O)(=O)c1ccc(F)c(C(=O)Nc2ccc3c(c2)CCC(=O)N3)c1 +494631,CC1Cc2ccccc2N1S(=O)(=O)c1cc(C(=O)Nc2cc3c(cc2)NC(=O)CC3)c(F)cc1,478.12423,[M-H]-,20.0,val,CC1Cc2ccccc2N1S(=O)(=O)c1ccc(F)c(C(=O)Nc2ccc3c(c2)CCC(=O)N3)c1 +494632,CC1Cc2ccccc2N1S(=O)(=O)c1cc(C(=O)Nc2cc3c(cc2)NC(=O)CC3)c(F)cc1,478.12423,[M-H]-,60.0,val,CC1Cc2ccccc2N1S(=O)(=O)c1ccc(F)c(C(=O)Nc2ccc3c(c2)CCC(=O)N3)c1 +494633,CC1Cc2ccccc2N1S(=O)(=O)c1cc(C(=O)Nc2cc3c(cc2)NC(=O)CC3)c(F)cc1,478.12423,[M-H]-,30.0,val,CC1Cc2ccccc2N1S(=O)(=O)c1ccc(F)c(C(=O)Nc2ccc3c(c2)CCC(=O)N3)c1 +494634,CC1Cc2ccccc2N1S(=O)(=O)c1cc(C(=O)Nc2cc3c(cc2)NC(=O)CC3)c(F)cc1,478.12423,[M-H]-,20.0,val,CC1Cc2ccccc2N1S(=O)(=O)c1ccc(F)c(C(=O)Nc2ccc3c(c2)CCC(=O)N3)c1 +494635,CC1Cc2ccccc2N1S(=O)(=O)c1cc(C(=O)Nc2cc3c(cc2)NC(=O)CC3)c(F)cc1,478.12423,[M-H]-,60.0,val,CC1Cc2ccccc2N1S(=O)(=O)c1ccc(F)c(C(=O)Nc2ccc3c(c2)CCC(=O)N3)c1 +494636,CC1Cc2ccccc2N1S(=O)(=O)c1cc(C(=O)Nc2cc3c(cc2)NC(=O)CC3)c(F)cc1,478.12423,[M-H]-,30.0,val,CC1Cc2ccccc2N1S(=O)(=O)c1ccc(F)c(C(=O)Nc2ccc3c(c2)CCC(=O)N3)c1 +494637,CC1Cc2ccccc2N1S(=O)(=O)c1cc(C(=O)Nc2cc3c(cc2)NC(=O)CC3)c(F)cc1,478.12423,[M-H]-,20.0,val,CC1Cc2ccccc2N1S(=O)(=O)c1ccc(F)c(C(=O)Nc2ccc3c(c2)CCC(=O)N3)c1 +494638,CC1Cc2ccccc2N1S(=O)(=O)c1cc(C(=O)Nc2cc3c(cc2)NC(=O)CC3)c(F)cc1,514.10091,[M+Cl]-,15.0,val,CC1Cc2ccccc2N1S(=O)(=O)c1ccc(F)c(C(=O)Nc2ccc3c(c2)CCC(=O)N3)c1 +494639,CC1Cc2ccccc2N1S(=O)(=O)c1cc(C(=O)Nc2cc3c(cc2)NC(=O)CC3)c(F)cc1,514.10091,[M+Cl]-,20.0,val,CC1Cc2ccccc2N1S(=O)(=O)c1ccc(F)c(C(=O)Nc2ccc3c(c2)CCC(=O)N3)c1 +494640,CC1Cc2ccccc2N1S(=O)(=O)c1cc(C(=O)Nc2cc3c(cc2)NC(=O)CC3)c(F)cc1,514.10091,[M+Cl]-,60.0,val,CC1Cc2ccccc2N1S(=O)(=O)c1ccc(F)c(C(=O)Nc2ccc3c(c2)CCC(=O)N3)c1 +494641,CC1Cc2ccccc2N1S(=O)(=O)c1cc(C(=O)Nc2cc3c(cc2)NC(=O)CC3)c(F)cc1,524.12971,[M+FA]-,20.0,val,CC1Cc2ccccc2N1S(=O)(=O)c1ccc(F)c(C(=O)Nc2ccc3c(c2)CCC(=O)N3)c1 +494642,CC1Cc2ccccc2N1S(=O)(=O)c1cc(C(=O)Nc2cc3c(cc2)NC(=O)CC3)c(F)cc1,524.12971,[M+FA]-,20.0,val,CC1Cc2ccccc2N1S(=O)(=O)c1ccc(F)c(C(=O)Nc2ccc3c(c2)CCC(=O)N3)c1 +494643,CC1Cc2ccccc2N1S(=O)(=O)c1cc(C(=O)Nc2cc3c(cc2)NC(=O)CC3)c(F)cc1,524.12971,[M+FA]-,60.0,val,CC1Cc2ccccc2N1S(=O)(=O)c1ccc(F)c(C(=O)Nc2ccc3c(c2)CCC(=O)N3)c1 +494644,CC1Cc2ccccc2N1S(=O)(=O)c1cc(C(=O)Nc2cc3c(cc2)NC(=O)CC3)c(F)cc1,524.12971,[M+FA]-,15.0,val,CC1Cc2ccccc2N1S(=O)(=O)c1ccc(F)c(C(=O)Nc2ccc3c(c2)CCC(=O)N3)c1 +494645,CC1Cc2ccccc2N1S(=O)(=O)c1cc(C(=O)Nc2cc3c(cc2)NC(=O)CC3)c(F)cc1,524.12971,[M+FA]-,20.0,val,CC1Cc2ccccc2N1S(=O)(=O)c1ccc(F)c(C(=O)Nc2ccc3c(c2)CCC(=O)N3)c1 +494646,CC1Cc2ccccc2N1S(=O)(=O)c1cc(C(=O)Nc2cc3c(cc2)NC(=O)CC3)c(F)cc1,480.13878,[M+H]+,20.0,val,CC1Cc2ccccc2N1S(=O)(=O)c1ccc(F)c(C(=O)Nc2ccc3c(c2)CCC(=O)N3)c1 +494647,CC1Cc2ccccc2N1S(=O)(=O)c1cc(C(=O)Nc2cc3c(cc2)NC(=O)CC3)c(F)cc1,480.13878,[M+H]+,20.0,val,CC1Cc2ccccc2N1S(=O)(=O)c1ccc(F)c(C(=O)Nc2ccc3c(c2)CCC(=O)N3)c1 +494648,CC1Cc2ccccc2N1S(=O)(=O)c1cc(C(=O)Nc2cc3c(cc2)NC(=O)CC3)c(F)cc1,480.13878,[M+H]+,60.0,val,CC1Cc2ccccc2N1S(=O)(=O)c1ccc(F)c(C(=O)Nc2ccc3c(c2)CCC(=O)N3)c1 +494649,CC1Cc2ccccc2N1S(=O)(=O)c1cc(C(=O)Nc2cc3c(cc2)NC(=O)CC3)c(F)cc1,480.13878,[M+H]+,30.0,val,CC1Cc2ccccc2N1S(=O)(=O)c1ccc(F)c(C(=O)Nc2ccc3c(c2)CCC(=O)N3)c1 +494650,CC1Cc2ccccc2N1S(=O)(=O)c1cc(C(=O)Nc2cc3c(cc2)NC(=O)CC3)c(F)cc1,480.13878,[M+H]+,20.0,val,CC1Cc2ccccc2N1S(=O)(=O)c1ccc(F)c(C(=O)Nc2ccc3c(c2)CCC(=O)N3)c1 +494651,O=C1Cc2c(ccc(-c3c4ccnc(N5CCC(O)CC5)n4nc3-c3ccc(F)cc3)c2)N1,444.18303,[M+H]+,20.0,val,O=C1Cc2cc(-c3c(-c4ccc(F)cc4)nn4c(N5CCC(O)CC5)nccc34)ccc2N1 +494652,O=C1Cc2c(ccc(-c3c4ccnc(N5CCC(O)CC5)n4nc3-c3ccc(F)cc3)c2)N1,444.18303,[M+H]+,20.0,val,O=C1Cc2cc(-c3c(-c4ccc(F)cc4)nn4c(N5CCC(O)CC5)nccc34)ccc2N1 +494653,O=C1Cc2c(ccc(-c3c4ccnc(N5CCC(O)CC5)n4nc3-c3ccc(F)cc3)c2)N1,444.18303,[M+H]+,60.0,val,O=C1Cc2cc(-c3c(-c4ccc(F)cc4)nn4c(N5CCC(O)CC5)nccc34)ccc2N1 +494654,O=C1Cc2c(ccc(-c3c4ccnc(N5CCC(O)CC5)n4nc3-c3ccc(F)cc3)c2)N1,444.18303,[M+H]+,20.0,val,O=C1Cc2cc(-c3c(-c4ccc(F)cc4)nn4c(N5CCC(O)CC5)nccc34)ccc2N1 +494655,O=C1Cc2c(ccc(-c3c4ccnc(N5CCC(O)CC5)n4nc3-c3ccc(F)cc3)c2)N1,444.18303,[M+H]+,45.0,val,O=C1Cc2cc(-c3c(-c4ccc(F)cc4)nn4c(N5CCC(O)CC5)nccc34)ccc2N1 +494656,O=C1Cc2c(ccc(-c3c4ccnc(N5CCC(O)CC5)n4nc3-c3ccc(F)cc3)c2)N1,444.18303,[M+H]+,60.0,val,O=C1Cc2cc(-c3c(-c4ccc(F)cc4)nn4c(N5CCC(O)CC5)nccc34)ccc2N1 +494657,O=C1Cc2c(ccc(-c3c4ccnc(N5CCC(O)CC5)n4nc3-c3ccc(F)cc3)c2)N1,444.18303,[M+H]+,20.0,val,O=C1Cc2cc(-c3c(-c4ccc(F)cc4)nn4c(N5CCC(O)CC5)nccc34)ccc2N1 +494658,O=C1Cc2c(ccc(-c3c4ccnc(N5CCC(O)CC5)n4nc3-c3ccc(F)cc3)c2)N1,444.18303,[M+H]+,45.0,val,O=C1Cc2cc(-c3c(-c4ccc(F)cc4)nn4c(N5CCC(O)CC5)nccc34)ccc2N1 +494659,O=C(O)c1ccc(CN(CC2CC2)C(=O)c2ccc(Oc3ccccc3F)cc2)cc1,418.14601,[M-H]-,20.0,val,O=C(O)c1ccc(CN(CC2CC2)C(=O)c2ccc(Oc3ccccc3F)cc2)cc1 +494660,O=C(O)c1ccc(CN(CC2CC2)C(=O)c2ccc(Oc3ccccc3F)cc2)cc1,418.14601,[M-H]-,20.0,val,O=C(O)c1ccc(CN(CC2CC2)C(=O)c2ccc(Oc3ccccc3F)cc2)cc1 +494661,O=C(O)c1ccc(CN(CC2CC2)C(=O)c2ccc(Oc3ccccc3F)cc2)cc1,418.14601,[M-H]-,60.0,val,O=C(O)c1ccc(CN(CC2CC2)C(=O)c2ccc(Oc3ccccc3F)cc2)cc1 +494662,O=C(O)c1ccc(CN(CC2CC2)C(=O)c2ccc(Oc3ccccc3F)cc2)cc1,418.14601,[M-H]-,30.0,val,O=C(O)c1ccc(CN(CC2CC2)C(=O)c2ccc(Oc3ccccc3F)cc2)cc1 +494663,O=C(O)c1ccc(CN(CC2CC2)C(=O)c2ccc(Oc3ccccc3F)cc2)cc1,418.14601,[M-H]-,20.0,val,O=C(O)c1ccc(CN(CC2CC2)C(=O)c2ccc(Oc3ccccc3F)cc2)cc1 +494664,O=C(O)c1ccc(CN(CC2CC2)C(=O)c2ccc(Oc3ccccc3F)cc2)cc1,420.16056,[M+H]+,20.0,val,O=C(O)c1ccc(CN(CC2CC2)C(=O)c2ccc(Oc3ccccc3F)cc2)cc1 +494665,O=C(O)c1ccc(CN(CC2CC2)C(=O)c2ccc(Oc3ccccc3F)cc2)cc1,420.16056,[M+H]+,20.0,val,O=C(O)c1ccc(CN(CC2CC2)C(=O)c2ccc(Oc3ccccc3F)cc2)cc1 +494666,O=C(O)c1ccc(CN(CC2CC2)C(=O)c2ccc(Oc3ccccc3F)cc2)cc1,420.16056,[M+H]+,60.0,val,O=C(O)c1ccc(CN(CC2CC2)C(=O)c2ccc(Oc3ccccc3F)cc2)cc1 +494667,O=C(O)c1ccc(CN(CC2CC2)C(=O)c2ccc(Oc3ccccc3F)cc2)cc1,420.16056,[M+H]+,30.0,val,O=C(O)c1ccc(CN(CC2CC2)C(=O)c2ccc(Oc3ccccc3F)cc2)cc1 +494668,O=C(O)c1ccc(CN(CC2CC2)C(=O)c2ccc(Oc3ccccc3F)cc2)cc1,420.16056,[M+H]+,20.0,val,O=C(O)c1ccc(CN(CC2CC2)C(=O)c2ccc(Oc3ccccc3F)cc2)cc1 +494669,C[C@@](Cc1ccccc1F)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O,418.14601,[M-H]-,20.0,val,C[C@@](Cc1ccccc1F)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O +494670,C[C@@](Cc1ccccc1F)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O,418.14601,[M-H]-,20.0,val,C[C@@](Cc1ccccc1F)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O +494671,C[C@@](Cc1ccccc1F)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O,418.14601,[M-H]-,60.0,val,C[C@@](Cc1ccccc1F)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O +494672,C[C@@](Cc1ccccc1F)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O,418.14601,[M-H]-,15.0,val,C[C@@](Cc1ccccc1F)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O +494673,C[C@@](Cc1ccccc1F)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O,418.14601,[M-H]-,20.0,val,C[C@@](Cc1ccccc1F)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O +494674,C[C@@](Cc1ccccc1F)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O,418.14601,[M-H]-,15.0,val,C[C@@](Cc1ccccc1F)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O +494675,C[C@@](Cc1ccccc1F)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O,418.14601,[M-H]-,20.0,val,C[C@@](Cc1ccccc1F)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O +494676,C[C@@](Cc1ccccc1F)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O,418.14601,[M-H]-,60.0,val,C[C@@](Cc1ccccc1F)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O +494677,C[C@@](Cc1ccccc1F)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O,420.16056,[M+H]+,20.0,val,C[C@@](Cc1ccccc1F)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O +494678,C[C@@](Cc1ccccc1F)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O,420.16056,[M+H]+,20.0,val,C[C@@](Cc1ccccc1F)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O +494679,C[C@@](Cc1ccccc1F)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O,420.16056,[M+H]+,60.0,val,C[C@@](Cc1ccccc1F)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O +494680,C[C@@](Cc1ccccc1F)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O,420.16056,[M+H]+,15.0,val,C[C@@](Cc1ccccc1F)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O +494681,C[C@@](Cc1ccccc1F)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O,420.16056,[M+H]+,20.0,val,C[C@@](Cc1ccccc1F)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O +494682,CN(C)c1cc2c(cc1)C1(OC(=O)c3c1ccc(C(=O)O)c3)c1c(cc(N(C)C)cc1)O2,431.16015,[M+H]+,20.0,val,CN(C)c1ccc2c(c1)Oc1cc(N(C)C)ccc1C21OC(=O)c2cc(C(=O)O)ccc21 +494683,CN(C)c1cc2c(cc1)C1(OC(=O)c3c1ccc(C(=O)O)c3)c1c(cc(N(C)C)cc1)O2,431.16015,[M+H]+,20.0,val,CN(C)c1ccc2c(c1)Oc1cc(N(C)C)ccc1C21OC(=O)c2cc(C(=O)O)ccc21 +494684,CN(C)c1cc2c(cc1)C1(OC(=O)c3c1ccc(C(=O)O)c3)c1c(cc(N(C)C)cc1)O2,431.16015,[M+H]+,60.0,val,CN(C)c1ccc2c(c1)Oc1cc(N(C)C)ccc1C21OC(=O)c2cc(C(=O)O)ccc21 +494685,CN(C)c1cc2c(cc1)C1(OC(=O)c3c1ccc(C(=O)O)c3)c1c(cc(N(C)C)cc1)O2,431.16015,[M+H]+,20.0,val,CN(C)c1ccc2c(c1)Oc1cc(N(C)C)ccc1C21OC(=O)c2cc(C(=O)O)ccc21 +494686,CN(C)c1cc2c(cc1)C1(OC(=O)c3c1ccc(C(=O)O)c3)c1c(cc(N(C)C)cc1)O2,431.16015,[M+H]+,75.0,val,CN(C)c1ccc2c(c1)Oc1cc(N(C)C)ccc1C21OC(=O)c2cc(C(=O)O)ccc21 +494687,CN(C)c1cc2c(cc1)C1(OC(=O)c3c1ccc(C(=O)O)c3)c1c(cc(N(C)C)cc1)O2,431.16015,[M+H]+,60.0,val,CN(C)c1ccc2c(c1)Oc1cc(N(C)C)ccc1C21OC(=O)c2cc(C(=O)O)ccc21 +494688,CN(C)c1cc2c(cc1)C1(OC(=O)c3c1ccc(C(=O)O)c3)c1c(cc(N(C)C)cc1)O2,431.16015,[M+H]+,20.0,val,CN(C)c1ccc2c(c1)Oc1cc(N(C)C)ccc1C21OC(=O)c2cc(C(=O)O)ccc21 +494689,CN(C)c1cc2c(cc1)C1(OC(=O)c3c1ccc(C(=O)O)c3)c1c(cc(N(C)C)cc1)O2,431.16015,[M+H]+,75.0,val,CN(C)c1ccc2c(c1)Oc1cc(N(C)C)ccc1C21OC(=O)c2cc(C(=O)O)ccc21 +494690,COc1c(O)ccc([C@H]2Oc3c(ccc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)c3)O[C@@H]2CO)c1,481.11402,[M-H]-,20.0,val,COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)ccc3O[C@@H]2CO)ccc1O +494691,COc1c(O)ccc([C@H]2Oc3c(ccc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)c3)O[C@@H]2CO)c1,481.11402,[M-H]-,20.0,val,COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)ccc3O[C@@H]2CO)ccc1O +494692,COc1c(O)ccc([C@H]2Oc3c(ccc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)c3)O[C@@H]2CO)c1,481.11402,[M-H]-,60.0,val,COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)ccc3O[C@@H]2CO)ccc1O +494693,COc1c(O)ccc([C@H]2Oc3c(ccc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)c3)O[C@@H]2CO)c1,481.11402,[M-H]-,30.0,val,COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)ccc3O[C@@H]2CO)ccc1O +494694,COc1c(O)ccc([C@H]2Oc3c(ccc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)c3)O[C@@H]2CO)c1,481.11402,[M-H]-,20.0,val,COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)ccc3O[C@@H]2CO)ccc1O +494695,COc1c(O)ccc([C@H]2Oc3c(ccc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)c3)O[C@@H]2CO)c1,481.11402,[M-H]-,60.0,val,COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)ccc3O[C@@H]2CO)ccc1O +494696,COc1c(O)ccc([C@H]2Oc3c(ccc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)c3)O[C@@H]2CO)c1,481.11402,[M-H]-,30.0,val,COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)ccc3O[C@@H]2CO)ccc1O +494697,COc1c(O)ccc([C@H]2Oc3c(ccc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)c3)O[C@@H]2CO)c1,481.11402,[M-H]-,20.0,val,COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)ccc3O[C@@H]2CO)ccc1O +494698,COc1c(O)ccc(C2Oc3c(cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)cc3)OC2CO)c1,481.11402,[M-H]-,20.0,val,COc1cc(C2Oc3ccc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)cc3OC2CO)ccc1O +494699,COc1c(O)ccc(C2Oc3c(cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)cc3)OC2CO)c1,481.11402,[M-H]-,20.0,val,COc1cc(C2Oc3ccc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)cc3OC2CO)ccc1O +494700,COc1c(O)ccc(C2Oc3c(cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)cc3)OC2CO)c1,481.11402,[M-H]-,60.0,val,COc1cc(C2Oc3ccc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)cc3OC2CO)ccc1O +494701,COc1c(O)ccc(C2Oc3c(cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)cc3)OC2CO)c1,481.11402,[M-H]-,30.0,val,COc1cc(C2Oc3ccc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)cc3OC2CO)ccc1O +494702,COc1c(O)ccc(C2Oc3c(cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)cc3)OC2CO)c1,481.11402,[M-H]-,20.0,val,COc1cc(C2Oc3ccc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)cc3OC2CO)ccc1O +494703,COc1c(O)ccc(C2Oc3c(cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)cc3)OC2CO)c1,481.11402,[M-H]-,60.0,val,COc1cc(C2Oc3ccc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)cc3OC2CO)ccc1O +494704,COc1c(O)ccc(C2Oc3c(cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)cc3)OC2CO)c1,481.11402,[M-H]-,30.0,val,COc1cc(C2Oc3ccc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)cc3OC2CO)ccc1O +494705,COc1c(O)ccc(C2Oc3c(cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)cc3)OC2CO)c1,481.11402,[M-H]-,20.0,val,COc1cc(C2Oc3ccc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)cc3OC2CO)ccc1O +494706,COc1c(O)ccc([C@@H]2Oc3c(cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)cc3O)[C@H]2CO)c1,481.11402,[M-H]-,20.0,val,COc1cc([C@@H]2Oc3c(O)cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)cc3[C@H]2CO)ccc1O +494707,COc1c(O)ccc([C@@H]2Oc3c(cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)cc3O)[C@H]2CO)c1,481.11402,[M-H]-,20.0,val,COc1cc([C@@H]2Oc3c(O)cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)cc3[C@H]2CO)ccc1O +494708,COc1c(O)ccc([C@@H]2Oc3c(cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)cc3O)[C@H]2CO)c1,481.11402,[M-H]-,60.0,val,COc1cc([C@@H]2Oc3c(O)cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)cc3[C@H]2CO)ccc1O +494709,COc1c(O)ccc([C@@H]2Oc3c(cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)cc3O)[C@H]2CO)c1,481.11402,[M-H]-,30.0,val,COc1cc([C@@H]2Oc3c(O)cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)cc3[C@H]2CO)ccc1O +494710,COc1c(O)ccc([C@@H]2Oc3c(cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)cc3O)[C@H]2CO)c1,481.11402,[M-H]-,20.0,val,COc1cc([C@@H]2Oc3c(O)cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)cc3[C@H]2CO)ccc1O +494711,COc1c(O)ccc([C@@H]2Oc3c(cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)cc3O)[C@H]2CO)c1,481.11402,[M-H]-,60.0,val,COc1cc([C@@H]2Oc3c(O)cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)cc3[C@H]2CO)ccc1O +494712,COc1c(O)ccc([C@@H]2Oc3c(cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)cc3O)[C@H]2CO)c1,481.11402,[M-H]-,30.0,val,COc1cc([C@@H]2Oc3c(O)cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)cc3[C@H]2CO)ccc1O +494713,COc1c(O)ccc([C@@H]2Oc3c(cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)cc3O)[C@H]2CO)c1,481.11402,[M-H]-,20.0,val,COc1cc([C@@H]2Oc3c(O)cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)cc3[C@H]2CO)ccc1O +494714,COc1c(O)ccc([C@@H]2Oc3c(cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)cc3O)[C@H]2CO)c1,517.0907,[M+Cl]-,20.0,val,COc1cc([C@@H]2Oc3c(O)cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)cc3[C@H]2CO)ccc1O +494715,COc1c(O)ccc([C@@H]2Oc3c(cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)cc3O)[C@H]2CO)c1,517.0907,[M+Cl]-,20.0,val,COc1cc([C@@H]2Oc3c(O)cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)cc3[C@H]2CO)ccc1O +494716,COc1c(O)ccc([C@@H]2Oc3c(cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)cc3O)[C@H]2CO)c1,517.0907,[M+Cl]-,60.0,val,COc1cc([C@@H]2Oc3c(O)cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)cc3[C@H]2CO)ccc1O +494717,COc1c(O)ccc([C@@H]2Oc3c(cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)cc3O)[C@H]2CO)c1,517.0907,[M+Cl]-,15.0,val,COc1cc([C@@H]2Oc3c(O)cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)cc3[C@H]2CO)ccc1O +494718,COc1c(O)ccc([C@@H]2Oc3c(cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)cc3O)[C@H]2CO)c1,517.0907,[M+Cl]-,20.0,val,COc1cc([C@@H]2Oc3c(O)cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)cc3[C@H]2CO)ccc1O +494719,COc1c(O)ccc(C2Oc3c(ccc(C4Oc5cc(O)cc(O)c5C(=O)C4O)c3)OC2CO)c1,481.11402,[M-H]-,20.0,val,COc1cc(C2Oc3cc(C4Oc5cc(O)cc(O)c5C(=O)C4O)ccc3OC2CO)ccc1O +494720,COc1c(O)ccc(C2Oc3c(ccc(C4Oc5cc(O)cc(O)c5C(=O)C4O)c3)OC2CO)c1,481.11402,[M-H]-,20.0,val,COc1cc(C2Oc3cc(C4Oc5cc(O)cc(O)c5C(=O)C4O)ccc3OC2CO)ccc1O +494721,COc1c(O)ccc(C2Oc3c(ccc(C4Oc5cc(O)cc(O)c5C(=O)C4O)c3)OC2CO)c1,481.11402,[M-H]-,60.0,val,COc1cc(C2Oc3cc(C4Oc5cc(O)cc(O)c5C(=O)C4O)ccc3OC2CO)ccc1O +494722,COc1c(O)ccc(C2Oc3c(ccc(C4Oc5cc(O)cc(O)c5C(=O)C4O)c3)OC2CO)c1,481.11402,[M-H]-,30.0,val,COc1cc(C2Oc3cc(C4Oc5cc(O)cc(O)c5C(=O)C4O)ccc3OC2CO)ccc1O +494723,COc1c(O)ccc(C2Oc3c(ccc(C4Oc5cc(O)cc(O)c5C(=O)C4O)c3)OC2CO)c1,481.11402,[M-H]-,20.0,val,COc1cc(C2Oc3cc(C4Oc5cc(O)cc(O)c5C(=O)C4O)ccc3OC2CO)ccc1O +494724,COc1c(O)ccc(C2Oc3c(ccc(C4Oc5cc(O)cc(O)c5C(=O)C4O)c3)OC2CO)c1,481.11402,[M-H]-,60.0,val,COc1cc(C2Oc3cc(C4Oc5cc(O)cc(O)c5C(=O)C4O)ccc3OC2CO)ccc1O +494725,COc1c(O)ccc(C2Oc3c(ccc(C4Oc5cc(O)cc(O)c5C(=O)C4O)c3)OC2CO)c1,481.11402,[M-H]-,30.0,val,COc1cc(C2Oc3cc(C4Oc5cc(O)cc(O)c5C(=O)C4O)ccc3OC2CO)ccc1O +494726,COc1c(O)ccc(C2Oc3c(ccc(C4Oc5cc(O)cc(O)c5C(=O)C4O)c3)OC2CO)c1,481.11402,[M-H]-,20.0,val,COc1cc(C2Oc3cc(C4Oc5cc(O)cc(O)c5C(=O)C4O)ccc3OC2CO)ccc1O +494727,COc1c(O)ccc(C2Oc3c(ccc(C4Oc5cc(O)cc(O)c5C(=O)C4O)c3)OC2CO)c1,517.0907,[M+Cl]-,20.0,val,COc1cc(C2Oc3cc(C4Oc5cc(O)cc(O)c5C(=O)C4O)ccc3OC2CO)ccc1O +494728,COc1c(O)ccc(C2Oc3c(ccc(C4Oc5cc(O)cc(O)c5C(=O)C4O)c3)OC2CO)c1,517.0907,[M+Cl]-,20.0,val,COc1cc(C2Oc3cc(C4Oc5cc(O)cc(O)c5C(=O)C4O)ccc3OC2CO)ccc1O +494729,COc1c(O)ccc(C2Oc3c(ccc(C4Oc5cc(O)cc(O)c5C(=O)C4O)c3)OC2CO)c1,517.0907,[M+Cl]-,60.0,val,COc1cc(C2Oc3cc(C4Oc5cc(O)cc(O)c5C(=O)C4O)ccc3OC2CO)ccc1O +494730,COc1c(O)ccc(C2Oc3c(ccc(C4Oc5cc(O)cc(O)c5C(=O)C4O)c3)OC2CO)c1,517.0907,[M+Cl]-,15.0,val,COc1cc(C2Oc3cc(C4Oc5cc(O)cc(O)c5C(=O)C4O)ccc3OC2CO)ccc1O +494731,COc1c(O)ccc(C2Oc3c(ccc(C4Oc5cc(O)cc(O)c5C(=O)C4O)c3)OC2CO)c1,517.0907,[M+Cl]-,20.0,val,COc1cc(C2Oc3cc(C4Oc5cc(O)cc(O)c5C(=O)C4O)ccc3OC2CO)ccc1O +494732,COc1c(O)ccc([C@H]2Oc3c(ccc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)c3)O[C@@H]2CO)c1,481.11402,[M-H]-,20.0,val,COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)ccc3O[C@@H]2CO)ccc1O +494733,COc1c(O)ccc([C@H]2Oc3c(ccc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)c3)O[C@@H]2CO)c1,481.11402,[M-H]-,20.0,val,COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)ccc3O[C@@H]2CO)ccc1O +494734,COc1c(O)ccc([C@H]2Oc3c(ccc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)c3)O[C@@H]2CO)c1,481.11402,[M-H]-,60.0,val,COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)ccc3O[C@@H]2CO)ccc1O +494735,COc1c(O)ccc([C@H]2Oc3c(ccc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)c3)O[C@@H]2CO)c1,481.11402,[M-H]-,30.0,val,COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)ccc3O[C@@H]2CO)ccc1O +494736,COc1c(O)ccc([C@H]2Oc3c(ccc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)c3)O[C@@H]2CO)c1,481.11402,[M-H]-,20.0,val,COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)ccc3O[C@@H]2CO)ccc1O +494737,COc1c(O)ccc([C@H]2Oc3c(ccc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)c3)O[C@@H]2CO)c1,481.11402,[M-H]-,60.0,val,COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)ccc3O[C@@H]2CO)ccc1O +494738,COc1c(O)ccc([C@H]2Oc3c(ccc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)c3)O[C@@H]2CO)c1,481.11402,[M-H]-,30.0,val,COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)ccc3O[C@@H]2CO)ccc1O +494739,COc1c(O)ccc([C@H]2Oc3c(ccc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)c3)O[C@@H]2CO)c1,481.11402,[M-H]-,20.0,val,COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)ccc3O[C@@H]2CO)ccc1O +494740,COc1c(O)ccc([C@H]2Oc3c(ccc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)c3)O[C@@H]2CO)c1,517.0907,[M+Cl]-,20.0,val,COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)ccc3O[C@@H]2CO)ccc1O +494741,COc1c(O)ccc([C@H]2Oc3c(ccc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)c3)O[C@@H]2CO)c1,517.0907,[M+Cl]-,20.0,val,COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)ccc3O[C@@H]2CO)ccc1O +494742,COc1c(O)ccc([C@H]2Oc3c(ccc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)c3)O[C@@H]2CO)c1,517.0907,[M+Cl]-,60.0,val,COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)ccc3O[C@@H]2CO)ccc1O +494743,COc1c(O)ccc([C@H]2Oc3c(ccc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)c3)O[C@@H]2CO)c1,517.0907,[M+Cl]-,15.0,val,COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)ccc3O[C@@H]2CO)ccc1O +494744,COc1c(O)ccc([C@H]2Oc3c(ccc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)c3)O[C@@H]2CO)c1,517.0907,[M+Cl]-,20.0,val,COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)ccc3O[C@@H]2CO)ccc1O +494745,COc1c(O)ccc(C2Oc3c(ccc(C4Oc5cc(O)cc(O)c5C(=O)C4O)c3)OC2CO)c1,483.12857,[M+H]+,20.0,val,COc1cc(C2Oc3cc(C4Oc5cc(O)cc(O)c5C(=O)C4O)ccc3OC2CO)ccc1O +494746,COc1c(O)ccc(C2Oc3c(ccc(C4Oc5cc(O)cc(O)c5C(=O)C4O)c3)OC2CO)c1,483.12857,[M+H]+,20.0,val,COc1cc(C2Oc3cc(C4Oc5cc(O)cc(O)c5C(=O)C4O)ccc3OC2CO)ccc1O +494747,COc1c(O)ccc(C2Oc3c(ccc(C4Oc5cc(O)cc(O)c5C(=O)C4O)c3)OC2CO)c1,483.12857,[M+H]+,60.0,val,COc1cc(C2Oc3cc(C4Oc5cc(O)cc(O)c5C(=O)C4O)ccc3OC2CO)ccc1O +494748,COc1c(O)ccc(C2Oc3c(ccc(C4Oc5cc(O)cc(O)c5C(=O)C4O)c3)OC2CO)c1,483.12857,[M+H]+,15.0,val,COc1cc(C2Oc3cc(C4Oc5cc(O)cc(O)c5C(=O)C4O)ccc3OC2CO)ccc1O +494749,COc1c(O)ccc(C2Oc3c(ccc(C4Oc5cc(O)cc(O)c5C(=O)C4O)c3)OC2CO)c1,483.12857,[M+H]+,20.0,val,COc1cc(C2Oc3cc(C4Oc5cc(O)cc(O)c5C(=O)C4O)ccc3OC2CO)ccc1O +494750,COc1c(O)ccc(C2C3C=C(C4Oc5cc(O)cc(O)c5C(=O)C4O)C4C2COC4(O)C3=O)c1,481.11402,[M-H]-,20.0,val,COc1cc(C2C3C=C(C4Oc5cc(O)cc(O)c5C(=O)C4O)C4C2COC4(O)C3=O)ccc1O +494751,COc1c(O)ccc(C2C3C=C(C4Oc5cc(O)cc(O)c5C(=O)C4O)C4C2COC4(O)C3=O)c1,481.11402,[M-H]-,20.0,val,COc1cc(C2C3C=C(C4Oc5cc(O)cc(O)c5C(=O)C4O)C4C2COC4(O)C3=O)ccc1O +494752,COc1c(O)ccc(C2C3C=C(C4Oc5cc(O)cc(O)c5C(=O)C4O)C4C2COC4(O)C3=O)c1,481.11402,[M-H]-,60.0,val,COc1cc(C2C3C=C(C4Oc5cc(O)cc(O)c5C(=O)C4O)C4C2COC4(O)C3=O)ccc1O +494753,COc1c(O)ccc(C2C3C=C(C4Oc5cc(O)cc(O)c5C(=O)C4O)C4C2COC4(O)C3=O)c1,481.11402,[M-H]-,30.0,val,COc1cc(C2C3C=C(C4Oc5cc(O)cc(O)c5C(=O)C4O)C4C2COC4(O)C3=O)ccc1O +494754,COc1c(O)ccc(C2C3C=C(C4Oc5cc(O)cc(O)c5C(=O)C4O)C4C2COC4(O)C3=O)c1,481.11402,[M-H]-,20.0,val,COc1cc(C2C3C=C(C4Oc5cc(O)cc(O)c5C(=O)C4O)C4C2COC4(O)C3=O)ccc1O +494755,COc1c(O)ccc([C@H]2Oc3c(ccc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)c3)O[C@@H]2CO)c1,481.11402,[M-H]-,20.0,val,COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)ccc3O[C@@H]2CO)ccc1O +494756,COc1c(O)ccc([C@H]2Oc3c(ccc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)c3)O[C@@H]2CO)c1,481.11402,[M-H]-,20.0,val,COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)ccc3O[C@@H]2CO)ccc1O +494757,COc1c(O)ccc([C@H]2Oc3c(ccc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)c3)O[C@@H]2CO)c1,481.11402,[M-H]-,60.0,val,COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)ccc3O[C@@H]2CO)ccc1O +494758,COc1c(O)ccc([C@H]2Oc3c(ccc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)c3)O[C@@H]2CO)c1,481.11402,[M-H]-,30.0,val,COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)ccc3O[C@@H]2CO)ccc1O +494759,COc1c(O)ccc([C@H]2Oc3c(ccc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)c3)O[C@@H]2CO)c1,481.11402,[M-H]-,20.0,val,COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)ccc3O[C@@H]2CO)ccc1O +494760,COc1c(O)ccc([C@H]2Oc3c(ccc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)c3)O[C@@H]2CO)c1,481.11402,[M-H]-,60.0,val,COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)ccc3O[C@@H]2CO)ccc1O +494761,COc1c(O)ccc([C@H]2Oc3c(ccc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)c3)O[C@@H]2CO)c1,481.11402,[M-H]-,30.0,val,COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)ccc3O[C@@H]2CO)ccc1O +494762,COc1c(O)ccc([C@H]2Oc3c(ccc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)c3)O[C@@H]2CO)c1,481.11402,[M-H]-,20.0,val,COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)ccc3O[C@@H]2CO)ccc1O +494763,COc1cc([C@H]2Oc3ccc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)cc3O[C@@H]2CO)ccc1O,481.11402,[M-H]-,20.0,val,COc1cc([C@H]2Oc3ccc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)cc3O[C@@H]2CO)ccc1O +494764,COc1cc([C@H]2Oc3ccc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)cc3O[C@@H]2CO)ccc1O,481.11402,[M-H]-,20.0,val,COc1cc([C@H]2Oc3ccc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)cc3O[C@@H]2CO)ccc1O +494765,COc1cc([C@H]2Oc3ccc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)cc3O[C@@H]2CO)ccc1O,481.11402,[M-H]-,60.0,val,COc1cc([C@H]2Oc3ccc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)cc3O[C@@H]2CO)ccc1O +494766,COc1cc([C@H]2Oc3ccc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)cc3O[C@@H]2CO)ccc1O,481.11402,[M-H]-,30.0,val,COc1cc([C@H]2Oc3ccc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)cc3O[C@@H]2CO)ccc1O +494767,COc1cc([C@H]2Oc3ccc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)cc3O[C@@H]2CO)ccc1O,481.11402,[M-H]-,20.0,val,COc1cc([C@H]2Oc3ccc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)cc3O[C@@H]2CO)ccc1O +494768,COc1cc([C@H]2Oc3ccc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)cc3O[C@@H]2CO)ccc1O,481.11402,[M-H]-,60.0,val,COc1cc([C@H]2Oc3ccc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)cc3O[C@@H]2CO)ccc1O +494769,COc1cc([C@H]2Oc3ccc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)cc3O[C@@H]2CO)ccc1O,481.11402,[M-H]-,30.0,val,COc1cc([C@H]2Oc3ccc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)cc3O[C@@H]2CO)ccc1O +494770,COc1cc([C@H]2Oc3ccc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)cc3O[C@@H]2CO)ccc1O,481.11402,[M-H]-,20.0,val,COc1cc([C@H]2Oc3ccc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)cc3O[C@@H]2CO)ccc1O +494771,COc1cc(C2Oc3cc(C4Oc5cc(O)cc(O)c5C(=O)C4O)ccc3OC2CO)ccc1O,481.11402,[M-H]-,20.0,val,COc1cc(C2Oc3cc(C4Oc5cc(O)cc(O)c5C(=O)C4O)ccc3OC2CO)ccc1O +494772,COc1cc(C2Oc3cc(C4Oc5cc(O)cc(O)c5C(=O)C4O)ccc3OC2CO)ccc1O,481.11402,[M-H]-,20.0,val,COc1cc(C2Oc3cc(C4Oc5cc(O)cc(O)c5C(=O)C4O)ccc3OC2CO)ccc1O +494773,COc1cc(C2Oc3cc(C4Oc5cc(O)cc(O)c5C(=O)C4O)ccc3OC2CO)ccc1O,481.11402,[M-H]-,60.0,val,COc1cc(C2Oc3cc(C4Oc5cc(O)cc(O)c5C(=O)C4O)ccc3OC2CO)ccc1O +494774,COc1cc(C2Oc3cc(C4Oc5cc(O)cc(O)c5C(=O)C4O)ccc3OC2CO)ccc1O,481.11402,[M-H]-,30.0,val,COc1cc(C2Oc3cc(C4Oc5cc(O)cc(O)c5C(=O)C4O)ccc3OC2CO)ccc1O +494775,COc1cc(C2Oc3cc(C4Oc5cc(O)cc(O)c5C(=O)C4O)ccc3OC2CO)ccc1O,481.11402,[M-H]-,20.0,val,COc1cc(C2Oc3cc(C4Oc5cc(O)cc(O)c5C(=O)C4O)ccc3OC2CO)ccc1O +494776,COc1cc([C@@H]2Oc3ccc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)cc3O[C@H]2CO)ccc1O,481.11402,[M-H]-,20.0,val,COc1cc([C@@H]2Oc3ccc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)cc3O[C@H]2CO)ccc1O +494777,COc1cc([C@@H]2Oc3ccc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)cc3O[C@H]2CO)ccc1O,481.11402,[M-H]-,20.0,val,COc1cc([C@@H]2Oc3ccc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)cc3O[C@H]2CO)ccc1O +494778,COc1cc([C@@H]2Oc3ccc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)cc3O[C@H]2CO)ccc1O,481.11402,[M-H]-,30.0,val,COc1cc([C@@H]2Oc3ccc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)cc3O[C@H]2CO)ccc1O +494779,COc1cc([C@@H]2Oc3ccc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)cc3O[C@H]2CO)ccc1O,481.11402,[M-H]-,60.0,val,COc1cc([C@@H]2Oc3ccc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)cc3O[C@H]2CO)ccc1O +494780,COc1cc([C@@H]2Oc3ccc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)cc3O[C@H]2CO)ccc1O,481.11402,[M-H]-,20.0,val,COc1cc([C@@H]2Oc3ccc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)cc3O[C@H]2CO)ccc1O +494781,COc1cc([C@@H]2Oc3ccc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)cc3O[C@H]2CO)ccc1O,481.11402,[M-H]-,45.0,val,COc1cc([C@@H]2Oc3ccc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)cc3O[C@H]2CO)ccc1O +494782,COc1cc([C@@H]2Oc3ccc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)cc3O[C@H]2CO)ccc1O,481.11402,[M-H]-,60.0,val,COc1cc([C@@H]2Oc3ccc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)cc3O[C@H]2CO)ccc1O +494783,COc1cc([C@@H]2Oc3ccc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)cc3O[C@H]2CO)ccc1O,481.11402,[M-H]-,20.0,val,COc1cc([C@@H]2Oc3ccc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)cc3O[C@H]2CO)ccc1O +494784,COc1cc([C@@H]2[C@H]3CO[C@@]4(O)C(=O)[C@@H]2C=C([C@H]2Oc5cc(O)cc(O)c5C(=O)[C@@H]2O)[C@@H]34)ccc1O,481.11402,[M-H]-,20.0,val,COc1cc([C@@H]2[C@H]3CO[C@@]4(O)C(=O)[C@@H]2C=C([C@H]2Oc5cc(O)cc(O)c5C(=O)[C@@H]2O)[C@@H]34)ccc1O +494785,COc1cc([C@@H]2[C@H]3CO[C@@]4(O)C(=O)[C@@H]2C=C([C@H]2Oc5cc(O)cc(O)c5C(=O)[C@@H]2O)[C@@H]34)ccc1O,481.11402,[M-H]-,20.0,val,COc1cc([C@@H]2[C@H]3CO[C@@]4(O)C(=O)[C@@H]2C=C([C@H]2Oc5cc(O)cc(O)c5C(=O)[C@@H]2O)[C@@H]34)ccc1O +494786,COc1cc([C@@H]2[C@H]3CO[C@@]4(O)C(=O)[C@@H]2C=C([C@H]2Oc5cc(O)cc(O)c5C(=O)[C@@H]2O)[C@@H]34)ccc1O,481.11402,[M-H]-,45.0,val,COc1cc([C@@H]2[C@H]3CO[C@@]4(O)C(=O)[C@@H]2C=C([C@H]2Oc5cc(O)cc(O)c5C(=O)[C@@H]2O)[C@@H]34)ccc1O +494787,COc1cc([C@@H]2[C@H]3CO[C@@]4(O)C(=O)[C@@H]2C=C([C@H]2Oc5cc(O)cc(O)c5C(=O)[C@@H]2O)[C@@H]34)ccc1O,481.11402,[M-H]-,60.0,val,COc1cc([C@@H]2[C@H]3CO[C@@]4(O)C(=O)[C@@H]2C=C([C@H]2Oc5cc(O)cc(O)c5C(=O)[C@@H]2O)[C@@H]34)ccc1O +494788,COc1cc([C@@H]2[C@H]3CO[C@@]4(O)C(=O)[C@@H]2C=C([C@H]2Oc5cc(O)cc(O)c5C(=O)[C@@H]2O)[C@@H]34)ccc1O,481.11402,[M-H]-,20.0,val,COc1cc([C@@H]2[C@H]3CO[C@@]4(O)C(=O)[C@@H]2C=C([C@H]2Oc5cc(O)cc(O)c5C(=O)[C@@H]2O)[C@@H]34)ccc1O +494789,COc1cc([C@@H]2[C@H]3CO[C@@]4(O)C(=O)[C@@H]2C=C([C@H]2Oc5cc(O)cc(O)c5C(=O)[C@@H]2O)[C@@H]34)ccc1O,481.11402,[M-H]-,45.0,val,COc1cc([C@@H]2[C@H]3CO[C@@]4(O)C(=O)[C@@H]2C=C([C@H]2Oc5cc(O)cc(O)c5C(=O)[C@@H]2O)[C@@H]34)ccc1O +494790,COc1cc([C@@H]2[C@H]3CO[C@@]4(O)C(=O)[C@@H]2C=C([C@H]2Oc5cc(O)cc(O)c5C(=O)[C@@H]2O)[C@@H]34)ccc1O,481.11402,[M-H]-,60.0,val,COc1cc([C@@H]2[C@H]3CO[C@@]4(O)C(=O)[C@@H]2C=C([C@H]2Oc5cc(O)cc(O)c5C(=O)[C@@H]2O)[C@@H]34)ccc1O +494791,COc1cc([C@@H]2[C@H]3CO[C@@]4(O)C(=O)[C@@H]2C=C([C@H]2Oc5cc(O)cc(O)c5C(=O)[C@@H]2O)[C@@H]34)ccc1O,481.11402,[M-H]-,20.0,val,COc1cc([C@@H]2[C@H]3CO[C@@]4(O)C(=O)[C@@H]2C=C([C@H]2Oc5cc(O)cc(O)c5C(=O)[C@@H]2O)[C@@H]34)ccc1O +494792,COc1cc([C@@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)ccc3O[C@H]2CO)ccc1O,481.11402,[M-H]-,20.0,val,COc1cc([C@@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)ccc3O[C@H]2CO)ccc1O +494793,COc1cc([C@@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)ccc3O[C@H]2CO)ccc1O,481.11402,[M-H]-,20.0,val,COc1cc([C@@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)ccc3O[C@H]2CO)ccc1O +494794,COc1cc([C@@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)ccc3O[C@H]2CO)ccc1O,481.11402,[M-H]-,60.0,val,COc1cc([C@@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)ccc3O[C@H]2CO)ccc1O +494795,COc1cc([C@@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)ccc3O[C@H]2CO)ccc1O,481.11402,[M-H]-,30.0,val,COc1cc([C@@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)ccc3O[C@H]2CO)ccc1O +494796,COc1cc([C@@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)ccc3O[C@H]2CO)ccc1O,481.11402,[M-H]-,20.0,val,COc1cc([C@@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)ccc3O[C@H]2CO)ccc1O +494797,COc1cc([C@@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)ccc3O[C@H]2CO)ccc1O,481.11402,[M-H]-,60.0,val,COc1cc([C@@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)ccc3O[C@H]2CO)ccc1O +494798,COc1cc([C@@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)ccc3O[C@H]2CO)ccc1O,481.11402,[M-H]-,30.0,val,COc1cc([C@@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)ccc3O[C@H]2CO)ccc1O +494799,COc1cc([C@@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)ccc3O[C@H]2CO)ccc1O,481.11402,[M-H]-,20.0,val,COc1cc([C@@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)ccc3O[C@H]2CO)ccc1O +494800,COc1ccc(CCn2c(=O)c3ncccc3n(CC(=O)Nc3ccc(F)cc3)c2=O)cc1OC,477.15797,[M-H]-,20.0,val,COc1ccc(CCn2c(=O)c3ncccc3n(CC(=O)Nc3ccc(F)cc3)c2=O)cc1OC +494801,COc1ccc(CCn2c(=O)c3ncccc3n(CC(=O)Nc3ccc(F)cc3)c2=O)cc1OC,477.15797,[M-H]-,20.0,val,COc1ccc(CCn2c(=O)c3ncccc3n(CC(=O)Nc3ccc(F)cc3)c2=O)cc1OC +494802,COc1ccc(CCn2c(=O)c3ncccc3n(CC(=O)Nc3ccc(F)cc3)c2=O)cc1OC,477.15797,[M-H]-,60.0,val,COc1ccc(CCn2c(=O)c3ncccc3n(CC(=O)Nc3ccc(F)cc3)c2=O)cc1OC +494803,COc1ccc(CCn2c(=O)c3ncccc3n(CC(=O)Nc3ccc(F)cc3)c2=O)cc1OC,477.15797,[M-H]-,30.0,val,COc1ccc(CCn2c(=O)c3ncccc3n(CC(=O)Nc3ccc(F)cc3)c2=O)cc1OC +494804,COc1ccc(CCn2c(=O)c3ncccc3n(CC(=O)Nc3ccc(F)cc3)c2=O)cc1OC,477.15797,[M-H]-,20.0,val,COc1ccc(CCn2c(=O)c3ncccc3n(CC(=O)Nc3ccc(F)cc3)c2=O)cc1OC +494805,COc1ccc(CCn2c(=O)c3ncccc3n(CC(=O)Nc3ccc(F)cc3)c2=O)cc1OC,477.15797,[M-H]-,60.0,val,COc1ccc(CCn2c(=O)c3ncccc3n(CC(=O)Nc3ccc(F)cc3)c2=O)cc1OC +494806,COc1ccc(CCn2c(=O)c3ncccc3n(CC(=O)Nc3ccc(F)cc3)c2=O)cc1OC,477.15797,[M-H]-,30.0,val,COc1ccc(CCn2c(=O)c3ncccc3n(CC(=O)Nc3ccc(F)cc3)c2=O)cc1OC +494807,COc1ccc(CCn2c(=O)c3ncccc3n(CC(=O)Nc3ccc(F)cc3)c2=O)cc1OC,477.15797,[M-H]-,20.0,val,COc1ccc(CCn2c(=O)c3ncccc3n(CC(=O)Nc3ccc(F)cc3)c2=O)cc1OC +494808,COc1ccc(CCn2c(=O)c3ncccc3n(CC(=O)Nc3ccc(F)cc3)c2=O)cc1OC,513.13465,[M+Cl]-,20.0,val,COc1ccc(CCn2c(=O)c3ncccc3n(CC(=O)Nc3ccc(F)cc3)c2=O)cc1OC +494809,COc1ccc(CCn2c(=O)c3ncccc3n(CC(=O)Nc3ccc(F)cc3)c2=O)cc1OC,513.13465,[M+Cl]-,20.0,val,COc1ccc(CCn2c(=O)c3ncccc3n(CC(=O)Nc3ccc(F)cc3)c2=O)cc1OC +494810,COc1ccc(CCn2c(=O)c3ncccc3n(CC(=O)Nc3ccc(F)cc3)c2=O)cc1OC,513.13465,[M+Cl]-,60.0,val,COc1ccc(CCn2c(=O)c3ncccc3n(CC(=O)Nc3ccc(F)cc3)c2=O)cc1OC +494811,COc1ccc(CCn2c(=O)c3ncccc3n(CC(=O)Nc3ccc(F)cc3)c2=O)cc1OC,513.13465,[M+Cl]-,15.0,val,COc1ccc(CCn2c(=O)c3ncccc3n(CC(=O)Nc3ccc(F)cc3)c2=O)cc1OC +494812,COc1ccc(CCn2c(=O)c3ncccc3n(CC(=O)Nc3ccc(F)cc3)c2=O)cc1OC,513.13465,[M+Cl]-,20.0,val,COc1ccc(CCn2c(=O)c3ncccc3n(CC(=O)Nc3ccc(F)cc3)c2=O)cc1OC +494813,COc1ccc(CCn2c(=O)c3ncccc3n(CC(=O)Nc3ccc(F)cc3)c2=O)cc1OC,513.13465,[M+Cl]-,60.0,val,COc1ccc(CCn2c(=O)c3ncccc3n(CC(=O)Nc3ccc(F)cc3)c2=O)cc1OC +494814,COc1ccc(CCn2c(=O)c3ncccc3n(CC(=O)Nc3ccc(F)cc3)c2=O)cc1OC,513.13465,[M+Cl]-,20.0,val,COc1ccc(CCn2c(=O)c3ncccc3n(CC(=O)Nc3ccc(F)cc3)c2=O)cc1OC +494815,COc1ccc(CCn2c(=O)c3ncccc3n(CC(=O)Nc3ccc(F)cc3)c2=O)cc1OC,513.13465,[M+Cl]-,15.0,val,COc1ccc(CCn2c(=O)c3ncccc3n(CC(=O)Nc3ccc(F)cc3)c2=O)cc1OC +494816,COc1ccc(CCn2c(=O)c3ncccc3n(CC(=O)Nc3ccc(F)cc3)c2=O)cc1OC,523.16345,[M+FA]-,20.0,val,COc1ccc(CCn2c(=O)c3ncccc3n(CC(=O)Nc3ccc(F)cc3)c2=O)cc1OC +494817,COc1ccc(CCn2c(=O)c3ncccc3n(CC(=O)Nc3ccc(F)cc3)c2=O)cc1OC,523.16345,[M+FA]-,20.0,val,COc1ccc(CCn2c(=O)c3ncccc3n(CC(=O)Nc3ccc(F)cc3)c2=O)cc1OC +494818,COc1ccc(CCn2c(=O)c3ncccc3n(CC(=O)Nc3ccc(F)cc3)c2=O)cc1OC,523.16345,[M+FA]-,60.0,val,COc1ccc(CCn2c(=O)c3ncccc3n(CC(=O)Nc3ccc(F)cc3)c2=O)cc1OC +494819,COc1ccc(CCn2c(=O)c3ncccc3n(CC(=O)Nc3ccc(F)cc3)c2=O)cc1OC,523.16345,[M+FA]-,15.0,val,COc1ccc(CCn2c(=O)c3ncccc3n(CC(=O)Nc3ccc(F)cc3)c2=O)cc1OC +494820,COc1ccc(CCn2c(=O)c3ncccc3n(CC(=O)Nc3ccc(F)cc3)c2=O)cc1OC,523.16345,[M+FA]-,20.0,val,COc1ccc(CCn2c(=O)c3ncccc3n(CC(=O)Nc3ccc(F)cc3)c2=O)cc1OC +494821,COc1ccc(CCn2c(=O)c3ncccc3n(CC(=O)Nc3ccc(F)cc3)c2=O)cc1OC,523.16345,[M+FA]-,60.0,val,COc1ccc(CCn2c(=O)c3ncccc3n(CC(=O)Nc3ccc(F)cc3)c2=O)cc1OC +494822,COc1ccc(CCn2c(=O)c3ncccc3n(CC(=O)Nc3ccc(F)cc3)c2=O)cc1OC,523.16345,[M+FA]-,20.0,val,COc1ccc(CCn2c(=O)c3ncccc3n(CC(=O)Nc3ccc(F)cc3)c2=O)cc1OC +494823,COc1ccc(CCn2c(=O)c3ncccc3n(CC(=O)Nc3ccc(F)cc3)c2=O)cc1OC,523.16345,[M+FA]-,15.0,val,COc1ccc(CCn2c(=O)c3ncccc3n(CC(=O)Nc3ccc(F)cc3)c2=O)cc1OC +494824,COc1ccc(CCn2c(=O)c3ncccc3n(CC(=O)Nc3ccc(F)cc3)c2=O)cc1OC,479.17252,[M+H]+,20.0,val,COc1ccc(CCn2c(=O)c3ncccc3n(CC(=O)Nc3ccc(F)cc3)c2=O)cc1OC +494825,COc1ccc(CCn2c(=O)c3ncccc3n(CC(=O)Nc3ccc(F)cc3)c2=O)cc1OC,479.17252,[M+H]+,20.0,val,COc1ccc(CCn2c(=O)c3ncccc3n(CC(=O)Nc3ccc(F)cc3)c2=O)cc1OC +494826,COc1ccc(CCn2c(=O)c3ncccc3n(CC(=O)Nc3ccc(F)cc3)c2=O)cc1OC,479.17252,[M+H]+,60.0,val,COc1ccc(CCn2c(=O)c3ncccc3n(CC(=O)Nc3ccc(F)cc3)c2=O)cc1OC +494827,COc1ccc(CCn2c(=O)c3ncccc3n(CC(=O)Nc3ccc(F)cc3)c2=O)cc1OC,479.17252,[M+H]+,30.0,val,COc1ccc(CCn2c(=O)c3ncccc3n(CC(=O)Nc3ccc(F)cc3)c2=O)cc1OC +494828,COc1ccc(CCn2c(=O)c3ncccc3n(CC(=O)Nc3ccc(F)cc3)c2=O)cc1OC,479.17252,[M+H]+,20.0,val,COc1ccc(CCn2c(=O)c3ncccc3n(CC(=O)Nc3ccc(F)cc3)c2=O)cc1OC +494829,COc1ccc(CCn2c(=O)c3ncccc3n(CC(=O)Nc3ccc(F)cc3)c2=O)cc1OC,479.17252,[M+H]+,60.0,val,COc1ccc(CCn2c(=O)c3ncccc3n(CC(=O)Nc3ccc(F)cc3)c2=O)cc1OC +494830,COc1ccc(CCn2c(=O)c3ncccc3n(CC(=O)Nc3ccc(F)cc3)c2=O)cc1OC,479.17252,[M+H]+,30.0,val,COc1ccc(CCn2c(=O)c3ncccc3n(CC(=O)Nc3ccc(F)cc3)c2=O)cc1OC +494831,COc1ccc(CCn2c(=O)c3ncccc3n(CC(=O)Nc3ccc(F)cc3)c2=O)cc1OC,479.17252,[M+H]+,20.0,val,COc1ccc(CCn2c(=O)c3ncccc3n(CC(=O)Nc3ccc(F)cc3)c2=O)cc1OC +494832,CN1CCN(c2cc3c(cc2)nc(-c2cc4c(cc2)nc(-c2cc(I)c(O)cc2)[nH]4)[nH]3)CC1,549.09053,[M-H]-,20.0,val,CN1CCN(c2ccc3nc(-c4ccc5nc(-c6ccc(O)c(I)c6)[nH]c5c4)[nH]c3c2)CC1 +494833,CN1CCN(c2cc3c(cc2)nc(-c2cc4c(cc2)nc(-c2cc(I)c(O)cc2)[nH]4)[nH]3)CC1,549.09053,[M-H]-,20.0,val,CN1CCN(c2ccc3nc(-c4ccc5nc(-c6ccc(O)c(I)c6)[nH]c5c4)[nH]c3c2)CC1 +494834,CN1CCN(c2cc3c(cc2)nc(-c2cc4c(cc2)nc(-c2cc(I)c(O)cc2)[nH]4)[nH]3)CC1,549.09053,[M-H]-,60.0,val,CN1CCN(c2ccc3nc(-c4ccc5nc(-c6ccc(O)c(I)c6)[nH]c5c4)[nH]c3c2)CC1 +494835,CN1CCN(c2cc3c(cc2)nc(-c2cc4c(cc2)nc(-c2cc(I)c(O)cc2)[nH]4)[nH]3)CC1,549.09053,[M-H]-,45.0,val,CN1CCN(c2ccc3nc(-c4ccc5nc(-c6ccc(O)c(I)c6)[nH]c5c4)[nH]c3c2)CC1 +494836,CN1CCN(c2cc3c(cc2)nc(-c2cc4c(cc2)nc(-c2cc(I)c(O)cc2)[nH]4)[nH]3)CC1,549.09053,[M-H]-,60.0,val,CN1CCN(c2ccc3nc(-c4ccc5nc(-c6ccc(O)c(I)c6)[nH]c5c4)[nH]c3c2)CC1 +494837,CN1CCN(c2cc3c(cc2)nc(-c2cc4c(cc2)nc(-c2cc(I)c(O)cc2)[nH]4)[nH]3)CC1,549.09053,[M-H]-,45.0,val,CN1CCN(c2ccc3nc(-c4ccc5nc(-c6ccc(O)c(I)c6)[nH]c5c4)[nH]c3c2)CC1 +494838,CN1CCN(c2cc3c(cc2)nc(-c2cc4c(cc2)nc(-c2cc(I)c(O)cc2)[nH]4)[nH]3)CC1,551.10508,[M+H]+,20.0,val,CN1CCN(c2ccc3nc(-c4ccc5nc(-c6ccc(O)c(I)c6)[nH]c5c4)[nH]c3c2)CC1 +494839,CN1CCN(c2cc3c(cc2)nc(-c2cc4c(cc2)nc(-c2cc(I)c(O)cc2)[nH]4)[nH]3)CC1,551.10508,[M+H]+,20.0,val,CN1CCN(c2ccc3nc(-c4ccc5nc(-c6ccc(O)c(I)c6)[nH]c5c4)[nH]c3c2)CC1 +494840,CN1CCN(c2cc3c(cc2)nc(-c2cc4c(cc2)nc(-c2cc(I)c(O)cc2)[nH]4)[nH]3)CC1,551.10508,[M+H]+,60.0,val,CN1CCN(c2ccc3nc(-c4ccc5nc(-c6ccc(O)c(I)c6)[nH]c5c4)[nH]c3c2)CC1 +494841,CN1CCN(c2cc3c(cc2)nc(-c2cc4c(cc2)nc(-c2cc(I)c(O)cc2)[nH]4)[nH]3)CC1,551.10508,[M+H]+,20.0,val,CN1CCN(c2ccc3nc(-c4ccc5nc(-c6ccc(O)c(I)c6)[nH]c5c4)[nH]c3c2)CC1 +494842,CN1CCN(c2cc3c(cc2)nc(-c2cc4c(cc2)nc(-c2cc(I)c(O)cc2)[nH]4)[nH]3)CC1,551.10508,[M+H]+,60.0,val,CN1CCN(c2ccc3nc(-c4ccc5nc(-c6ccc(O)c(I)c6)[nH]c5c4)[nH]c3c2)CC1 +494843,COC(=O)c1ccccc1NC(=O)CSc1nc2c(oc3ccccc32)c(=O)n1C1CCCC1,478.14312,[M+H]+,20.0,val,COC(=O)c1ccccc1NC(=O)CSc1nc2c(oc3ccccc32)c(=O)n1C1CCCC1 +494844,COC(=O)c1ccccc1NC(=O)CSc1nc2c(oc3ccccc32)c(=O)n1C1CCCC1,478.14312,[M+H]+,20.0,val,COC(=O)c1ccccc1NC(=O)CSc1nc2c(oc3ccccc32)c(=O)n1C1CCCC1 +494845,COC(=O)c1ccccc1NC(=O)CSc1nc2c(oc3ccccc32)c(=O)n1C1CCCC1,478.14312,[M+H]+,60.0,val,COC(=O)c1ccccc1NC(=O)CSc1nc2c(oc3ccccc32)c(=O)n1C1CCCC1 +494846,COC(=O)c1ccccc1NC(=O)CSc1nc2c(oc3ccccc32)c(=O)n1C1CCCC1,478.14312,[M+H]+,15.0,val,COC(=O)c1ccccc1NC(=O)CSc1nc2c(oc3ccccc32)c(=O)n1C1CCCC1 +494847,COC(=O)c1ccccc1NC(=O)CSc1nc2c(oc3ccccc32)c(=O)n1C1CCCC1,478.14312,[M+H]+,20.0,val,COC(=O)c1ccccc1NC(=O)CSc1nc2c(oc3ccccc32)c(=O)n1C1CCCC1 +494848,CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](Cc1ccccc1)C(=O)O,402.16998,[M+H]+,20.0,val,CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](Cc1ccccc1)C(=O)O +494849,CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](Cc1ccccc1)C(=O)O,402.16998,[M+H]+,20.0,val,CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](Cc1ccccc1)C(=O)O +494850,CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](Cc1ccccc1)C(=O)O,402.16998,[M+H]+,60.0,val,CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](Cc1ccccc1)C(=O)O +494851,CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](Cc1ccccc1)C(=O)O,402.16998,[M+H]+,15.0,val,CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](Cc1ccccc1)C(=O)O +494852,CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](Cc1ccccc1)C(=O)O,402.16998,[M+H]+,20.0,val,CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](Cc1ccccc1)C(=O)O +494853,COc1ccc(CC(=O)Nc2ccc(/C(C)=N/NC(=O)Cc3ccc(Br)cc3)cc2)cc1,494.10738,[M+H]+,20.0,val,COc1ccc(CC(=O)Nc2ccc(/C(C)=N/NC(=O)Cc3ccc(Br)cc3)cc2)cc1 +494854,COc1ccc(CC(=O)Nc2ccc(/C(C)=N/NC(=O)Cc3ccc(Br)cc3)cc2)cc1,494.10738,[M+H]+,20.0,val,COc1ccc(CC(=O)Nc2ccc(/C(C)=N/NC(=O)Cc3ccc(Br)cc3)cc2)cc1 +494855,COc1ccc(CC(=O)Nc2ccc(/C(C)=N/NC(=O)Cc3ccc(Br)cc3)cc2)cc1,494.10738,[M+H]+,60.0,val,COc1ccc(CC(=O)Nc2ccc(/C(C)=N/NC(=O)Cc3ccc(Br)cc3)cc2)cc1 +494856,COc1ccc(CC(=O)Nc2ccc(/C(C)=N/NC(=O)Cc3ccc(Br)cc3)cc2)cc1,494.10738,[M+H]+,30.0,val,COc1ccc(CC(=O)Nc2ccc(/C(C)=N/NC(=O)Cc3ccc(Br)cc3)cc2)cc1 +494857,COc1ccc(CC(=O)Nc2ccc(/C(C)=N/NC(=O)Cc3ccc(Br)cc3)cc2)cc1,494.10738,[M+H]+,20.0,val,COc1ccc(CC(=O)Nc2ccc(/C(C)=N/NC(=O)Cc3ccc(Br)cc3)cc2)cc1 +494858,C/C(=N\N1CCN(C2c3ccccc3-c3ccccc32)CC1)c1ccc(F)cc1,386.2027,[M+H]+,20.0,val,C/C(=N\N1CCN(C2c3ccccc3-c3ccccc32)CC1)c1ccc(F)cc1 +494859,C/C(=N\N1CCN(C2c3ccccc3-c3ccccc32)CC1)c1ccc(F)cc1,386.2027,[M+H]+,20.0,val,C/C(=N\N1CCN(C2c3ccccc3-c3ccccc32)CC1)c1ccc(F)cc1 +494860,C/C(=N\N1CCN(C2c3ccccc3-c3ccccc32)CC1)c1ccc(F)cc1,386.2027,[M+H]+,60.0,val,C/C(=N\N1CCN(C2c3ccccc3-c3ccccc32)CC1)c1ccc(F)cc1 +494861,C/C(=N\N1CCN(C2c3ccccc3-c3ccccc32)CC1)c1ccc(F)cc1,386.2027,[M+H]+,30.0,val,C/C(=N\N1CCN(C2c3ccccc3-c3ccccc32)CC1)c1ccc(F)cc1 +494862,C/C(=N\N1CCN(C2c3ccccc3-c3ccccc32)CC1)c1ccc(F)cc1,386.2027,[M+H]+,20.0,val,C/C(=N\N1CCN(C2c3ccccc3-c3ccccc32)CC1)c1ccc(F)cc1 +494863,C/C(=N\N1CCN(C2c3ccccc3-c3ccccc32)CC1)c1ccc(F)cc1,386.2027,[M+H]+,60.0,val,C/C(=N\N1CCN(C2c3ccccc3-c3ccccc32)CC1)c1ccc(F)cc1 +494864,C/C(=N\N1CCN(C2c3ccccc3-c3ccccc32)CC1)c1ccc(F)cc1,386.2027,[M+H]+,30.0,val,C/C(=N\N1CCN(C2c3ccccc3-c3ccccc32)CC1)c1ccc(F)cc1 +494865,C/C(=N\N1CCN(C2c3ccccc3-c3ccccc32)CC1)c1ccc(F)cc1,386.2027,[M+H]+,20.0,val,C/C(=N\N1CCN(C2c3ccccc3-c3ccccc32)CC1)c1ccc(F)cc1 +494866,O=C(O)C[C@H](O)C[C@H](O)/C=C/c1c(-c2ccc(F)cc2)c2ccccc2nc1C1CC1,420.16166,[M-H]-,20.0,val,O=C(O)C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1 +494867,O=C(O)C[C@H](O)C[C@H](O)/C=C/c1c(-c2ccc(F)cc2)c2ccccc2nc1C1CC1,420.16166,[M-H]-,20.0,val,O=C(O)C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1 +494868,O=C(O)C[C@H](O)C[C@H](O)/C=C/c1c(-c2ccc(F)cc2)c2ccccc2nc1C1CC1,420.16166,[M-H]-,60.0,val,O=C(O)C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1 +494869,O=C(O)C[C@H](O)C[C@H](O)/C=C/c1c(-c2ccc(F)cc2)c2ccccc2nc1C1CC1,420.16166,[M-H]-,15.0,val,O=C(O)C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1 +494870,O=C(O)C[C@H](O)C[C@H](O)/C=C/c1c(-c2ccc(F)cc2)c2ccccc2nc1C1CC1,420.16166,[M-H]-,20.0,val,O=C(O)C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1 +494871,O=C(O)C[C@H](O)C[C@H](O)/C=C/c1c(-c2ccc(F)cc2)c2ccccc2nc1C1CC1,422.17621,[M+H]+,20.0,val,O=C(O)C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1 +494872,O=C(O)C[C@H](O)C[C@H](O)/C=C/c1c(-c2ccc(F)cc2)c2ccccc2nc1C1CC1,422.17621,[M+H]+,20.0,val,O=C(O)C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1 +494873,O=C(O)C[C@H](O)C[C@H](O)/C=C/c1c(-c2ccc(F)cc2)c2ccccc2nc1C1CC1,422.17621,[M+H]+,60.0,val,O=C(O)C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1 +494874,O=C(O)C[C@H](O)C[C@H](O)/C=C/c1c(-c2ccc(F)cc2)c2ccccc2nc1C1CC1,422.17621,[M+H]+,20.0,val,O=C(O)C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1 +494875,O=C(O)C[C@H](O)C[C@H](O)/C=C/c1c(-c2ccc(F)cc2)c2ccccc2nc1C1CC1,422.17621,[M+H]+,45.0,val,O=C(O)C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1 +494876,O=C(O)C[C@H](O)C[C@H](O)/C=C/c1c(-c2ccc(F)cc2)c2ccccc2nc1C1CC1,420.16166,[M-H]-,20.0,val,O=C(O)C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1 +494877,O=C(O)C[C@H](O)C[C@H](O)/C=C/c1c(-c2ccc(F)cc2)c2ccccc2nc1C1CC1,420.16166,[M-H]-,20.0,val,O=C(O)C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1 +494878,O=C(O)C[C@H](O)C[C@H](O)/C=C/c1c(-c2ccc(F)cc2)c2ccccc2nc1C1CC1,420.16166,[M-H]-,60.0,val,O=C(O)C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1 +494879,O=C(O)C[C@H](O)C[C@H](O)/C=C/c1c(-c2ccc(F)cc2)c2ccccc2nc1C1CC1,420.16166,[M-H]-,30.0,val,O=C(O)C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1 +494880,O=C(O)C[C@H](O)C[C@H](O)/C=C/c1c(-c2ccc(F)cc2)c2ccccc2nc1C1CC1,420.16166,[M-H]-,20.0,val,O=C(O)C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1 +494881,O=C(O)C[C@H](O)C[C@H](O)/C=C/c1c(-c2ccc(F)cc2)c2ccccc2nc1C1CC1,420.16166,[M-H]-,60.0,val,O=C(O)C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1 +494882,O=C(O)C[C@H](O)C[C@H](O)/C=C/c1c(-c2ccc(F)cc2)c2ccccc2nc1C1CC1,420.16166,[M-H]-,30.0,val,O=C(O)C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1 +494883,O=C(O)C[C@H](O)C[C@H](O)/C=C/c1c(-c2ccc(F)cc2)c2ccccc2nc1C1CC1,420.16166,[M-H]-,20.0,val,O=C(O)C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1 +494884,O=C(O)C[C@H](O)C[C@H](O)/C=C/c1c(-c2ccc(F)cc2)c2ccccc2nc1C1CC1,422.17621,[M+H]+,20.0,val,O=C(O)C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1 +494885,O=C(O)C[C@H](O)C[C@H](O)/C=C/c1c(-c2ccc(F)cc2)c2ccccc2nc1C1CC1,422.17621,[M+H]+,20.0,val,O=C(O)C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1 +494886,O=C(O)C[C@H](O)C[C@H](O)/C=C/c1c(-c2ccc(F)cc2)c2ccccc2nc1C1CC1,422.17621,[M+H]+,60.0,val,O=C(O)C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1 +494887,O=C(O)C[C@H](O)C[C@H](O)/C=C/c1c(-c2ccc(F)cc2)c2ccccc2nc1C1CC1,422.17621,[M+H]+,20.0,val,O=C(O)C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1 +494888,O=C(O)C[C@H](O)C[C@H](O)/C=C/c1c(-c2ccc(F)cc2)c2ccccc2nc1C1CC1,422.17621,[M+H]+,45.0,val,O=C(O)C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1 +494889,O=C(O)C[C@H](O)C[C@H](O)/C=C/c1c(-c2ccc(F)cc2)c2ccccc2nc1C1CC1,422.17621,[M+H]+,60.0,val,O=C(O)C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1 +494890,O=C(O)C[C@H](O)C[C@H](O)/C=C/c1c(-c2ccc(F)cc2)c2ccccc2nc1C1CC1,422.17621,[M+H]+,20.0,val,O=C(O)C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1 +494891,O=C(O)C[C@H](O)C[C@H](O)/C=C/c1c(-c2ccc(F)cc2)c2ccccc2nc1C1CC1,422.17621,[M+H]+,45.0,val,O=C(O)C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1 +494892,O=C(C1CC1)N1CC[C@@H](Cc2n[nH]c(=O)n2-c2ccc(-c3cc4c(cc3)occ4)cc2)C1,429.19212,[M+H]+,20.0,val,O=C(C1CC1)N1CC[C@@H](Cc2n[nH]c(=O)n2-c2ccc(-c3ccc4occc4c3)cc2)C1 +494893,O=C(C1CC1)N1CC[C@@H](Cc2n[nH]c(=O)n2-c2ccc(-c3cc4c(cc3)occ4)cc2)C1,429.19212,[M+H]+,20.0,val,O=C(C1CC1)N1CC[C@@H](Cc2n[nH]c(=O)n2-c2ccc(-c3ccc4occc4c3)cc2)C1 +494894,O=C(C1CC1)N1CC[C@@H](Cc2n[nH]c(=O)n2-c2ccc(-c3cc4c(cc3)occ4)cc2)C1,429.19212,[M+H]+,60.0,val,O=C(C1CC1)N1CC[C@@H](Cc2n[nH]c(=O)n2-c2ccc(-c3ccc4occc4c3)cc2)C1 +494895,O=C(C1CC1)N1CC[C@@H](Cc2n[nH]c(=O)n2-c2ccc(-c3cc4c(cc3)occ4)cc2)C1,429.19212,[M+H]+,20.0,val,O=C(C1CC1)N1CC[C@@H](Cc2n[nH]c(=O)n2-c2ccc(-c3ccc4occc4c3)cc2)C1 +494896,O=C(C1CC1)N1CC[C@@H](Cc2n[nH]c(=O)n2-c2ccc(-c3cc4c(cc3)occ4)cc2)C1,429.19212,[M+H]+,45.0,val,O=C(C1CC1)N1CC[C@@H](Cc2n[nH]c(=O)n2-c2ccc(-c3ccc4occc4c3)cc2)C1 +494897,O=C(C1CC1)N1CC[C@@H](Cc2n[nH]c(=O)n2-c2ccc(-c3cc4c(cc3)occ4)cc2)C1,429.19212,[M+H]+,60.0,val,O=C(C1CC1)N1CC[C@@H](Cc2n[nH]c(=O)n2-c2ccc(-c3ccc4occc4c3)cc2)C1 +494898,O=C(C1CC1)N1CC[C@@H](Cc2n[nH]c(=O)n2-c2ccc(-c3cc4c(cc3)occ4)cc2)C1,429.19212,[M+H]+,20.0,val,O=C(C1CC1)N1CC[C@@H](Cc2n[nH]c(=O)n2-c2ccc(-c3ccc4occc4c3)cc2)C1 +494899,O=C(C1CC1)N1CC[C@@H](Cc2n[nH]c(=O)n2-c2ccc(-c3cc4c(cc3)occ4)cc2)C1,429.19212,[M+H]+,45.0,val,O=C(C1CC1)N1CC[C@@H](Cc2n[nH]c(=O)n2-c2ccc(-c3ccc4occc4c3)cc2)C1 +494900,N#Cc1c(N2CCN(Cc3cc4c(cc3)OCO4)CC2)oc(C2CC2c2ccccc2)n1,429.19212,[M+H]+,20.0,val,N#Cc1nc(C2CC2c2ccccc2)oc1N1CCN(Cc2ccc3c(c2)OCO3)CC1 +494901,N#Cc1c(N2CCN(Cc3cc4c(cc3)OCO4)CC2)oc(C2CC2c2ccccc2)n1,429.19212,[M+H]+,20.0,val,N#Cc1nc(C2CC2c2ccccc2)oc1N1CCN(Cc2ccc3c(c2)OCO3)CC1 +494902,N#Cc1c(N2CCN(Cc3cc4c(cc3)OCO4)CC2)oc(C2CC2c2ccccc2)n1,429.19212,[M+H]+,60.0,val,N#Cc1nc(C2CC2c2ccccc2)oc1N1CCN(Cc2ccc3c(c2)OCO3)CC1 +494903,N#Cc1c(N2CCN(Cc3cc4c(cc3)OCO4)CC2)oc(C2CC2c2ccccc2)n1,429.19212,[M+H]+,15.0,val,N#Cc1nc(C2CC2c2ccccc2)oc1N1CCN(Cc2ccc3c(c2)OCO3)CC1 +494904,N#Cc1c(N2CCN(Cc3cc4c(cc3)OCO4)CC2)oc(C2CC2c2ccccc2)n1,429.19212,[M+H]+,20.0,val,N#Cc1nc(C2CC2c2ccccc2)oc1N1CCN(Cc2ccc3c(c2)OCO3)CC1 +494905,CN1CCC(Nc2nc(Nc3ccc(Oc4ccccc4)cc3)c3c(=O)[nH]cc(Br)c3n2)CC1,519.11496,[M-H]-,20.0,val,CN1CCC(Nc2nc(Nc3ccc(Oc4ccccc4)cc3)c3c(=O)[nH]cc(Br)c3n2)CC1 +494906,CN1CCC(Nc2nc(Nc3ccc(Oc4ccccc4)cc3)c3c(=O)[nH]cc(Br)c3n2)CC1,519.11496,[M-H]-,20.0,val,CN1CCC(Nc2nc(Nc3ccc(Oc4ccccc4)cc3)c3c(=O)[nH]cc(Br)c3n2)CC1 +494907,CN1CCC(Nc2nc(Nc3ccc(Oc4ccccc4)cc3)c3c(=O)[nH]cc(Br)c3n2)CC1,519.11496,[M-H]-,60.0,val,CN1CCC(Nc2nc(Nc3ccc(Oc4ccccc4)cc3)c3c(=O)[nH]cc(Br)c3n2)CC1 +494908,CN1CCC(Nc2nc(Nc3ccc(Oc4ccccc4)cc3)c3c(=O)[nH]cc(Br)c3n2)CC1,519.11496,[M-H]-,20.0,val,CN1CCC(Nc2nc(Nc3ccc(Oc4ccccc4)cc3)c3c(=O)[nH]cc(Br)c3n2)CC1 +494909,CN1CCC(Nc2nc(Nc3ccc(Oc4ccccc4)cc3)c3c(=O)[nH]cc(Br)c3n2)CC1,519.11496,[M-H]-,60.0,val,CN1CCC(Nc2nc(Nc3ccc(Oc4ccccc4)cc3)c3c(=O)[nH]cc(Br)c3n2)CC1 +494910,CN1CCC(Nc2nc(Nc3ccc(Oc4ccccc4)cc3)c3c(=O)[nH]cc(Br)c3n2)CC1,521.12951,[M+H]+,20.0,val,CN1CCC(Nc2nc(Nc3ccc(Oc4ccccc4)cc3)c3c(=O)[nH]cc(Br)c3n2)CC1 +494911,CN1CCC(Nc2nc(Nc3ccc(Oc4ccccc4)cc3)c3c(=O)[nH]cc(Br)c3n2)CC1,521.12951,[M+H]+,20.0,val,CN1CCC(Nc2nc(Nc3ccc(Oc4ccccc4)cc3)c3c(=O)[nH]cc(Br)c3n2)CC1 +494912,CN1CCC(Nc2nc(Nc3ccc(Oc4ccccc4)cc3)c3c(=O)[nH]cc(Br)c3n2)CC1,521.12951,[M+H]+,60.0,val,CN1CCC(Nc2nc(Nc3ccc(Oc4ccccc4)cc3)c3c(=O)[nH]cc(Br)c3n2)CC1 +494913,CN1CCC(Nc2nc(Nc3ccc(Oc4ccccc4)cc3)c3c(=O)[nH]cc(Br)c3n2)CC1,521.12951,[M+H]+,20.0,val,CN1CCC(Nc2nc(Nc3ccc(Oc4ccccc4)cc3)c3c(=O)[nH]cc(Br)c3n2)CC1 +494914,CN1CCC(Nc2nc(Nc3ccc(Oc4ccccc4)cc3)c3c(=O)[nH]cc(Br)c3n2)CC1,521.12951,[M+H]+,45.0,val,CN1CCC(Nc2nc(Nc3ccc(Oc4ccccc4)cc3)c3c(=O)[nH]cc(Br)c3n2)CC1 +494915,COc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(NC(=O)C(C)(C)N)c2)c(Cl)cc1,539.12738,[M-H]-,20.0,val,COc1ccc(Cl)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(NC(=O)C(C)(C)N)c2)c1 +494916,COc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(NC(=O)C(C)(C)N)c2)c(Cl)cc1,539.12738,[M-H]-,20.0,val,COc1ccc(Cl)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(NC(=O)C(C)(C)N)c2)c1 +494917,COc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(NC(=O)C(C)(C)N)c2)c(Cl)cc1,539.12738,[M-H]-,60.0,val,COc1ccc(Cl)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(NC(=O)C(C)(C)N)c2)c1 +494918,COc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(NC(=O)C(C)(C)N)c2)c(Cl)cc1,539.12738,[M-H]-,20.0,val,COc1ccc(Cl)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(NC(=O)C(C)(C)N)c2)c1 +494919,COc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(NC(=O)C(C)(C)N)c2)c(Cl)cc1,539.12738,[M-H]-,45.0,val,COc1ccc(Cl)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(NC(=O)C(C)(C)N)c2)c1 +494920,COc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(NC(=O)C(C)(C)N)c2)c(Cl)cc1,539.12738,[M-H]-,60.0,val,COc1ccc(Cl)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(NC(=O)C(C)(C)N)c2)c1 +494921,COc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(NC(=O)C(C)(C)N)c2)c(Cl)cc1,539.12738,[M-H]-,20.0,val,COc1ccc(Cl)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(NC(=O)C(C)(C)N)c2)c1 +494922,COc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(NC(=O)C(C)(C)N)c2)c(Cl)cc1,539.12738,[M-H]-,45.0,val,COc1ccc(Cl)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(NC(=O)C(C)(C)N)c2)c1 +494923,COc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(NC(=O)C(C)(C)N)c2)c(Cl)cc1,541.14193,[M+H]+,20.0,val,COc1ccc(Cl)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(NC(=O)C(C)(C)N)c2)c1 +494924,COc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(NC(=O)C(C)(C)N)c2)c(Cl)cc1,541.14193,[M+H]+,20.0,val,COc1ccc(Cl)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(NC(=O)C(C)(C)N)c2)c1 +494925,COc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(NC(=O)C(C)(C)N)c2)c(Cl)cc1,541.14193,[M+H]+,60.0,val,COc1ccc(Cl)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(NC(=O)C(C)(C)N)c2)c1 +494926,COc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(NC(=O)C(C)(C)N)c2)c(Cl)cc1,541.14193,[M+H]+,30.0,val,COc1ccc(Cl)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(NC(=O)C(C)(C)N)c2)c1 +494927,COc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(NC(=O)C(C)(C)N)c2)c(Cl)cc1,541.14193,[M+H]+,20.0,val,COc1ccc(Cl)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(NC(=O)C(C)(C)N)c2)c1 +494928,COc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(NC(=O)C(C)(C)N)c2)c(Cl)cc1,541.14193,[M+H]+,60.0,val,COc1ccc(Cl)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(NC(=O)C(C)(C)N)c2)c1 +494929,COc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(NC(=O)C(C)(C)N)c2)c(Cl)cc1,541.14193,[M+H]+,30.0,val,COc1ccc(Cl)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(NC(=O)C(C)(C)N)c2)c1 +494930,COc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(NC(=O)C(C)(C)N)c2)c(Cl)cc1,541.14193,[M+H]+,20.0,val,COc1ccc(Cl)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(NC(=O)C(C)(C)N)c2)c1 +494931,Cc1c2nc(-c3c(NC[C@@H](O)c4cc(Cl)ccc4)cc[nH]c3=O)[nH]c2cc(N2CCOCC2)c1,478.16514,[M-H]-,20.0,val,Cc1cc(N2CCOCC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12 +494932,Cc1c2nc(-c3c(NC[C@@H](O)c4cc(Cl)ccc4)cc[nH]c3=O)[nH]c2cc(N2CCOCC2)c1,478.16514,[M-H]-,20.0,val,Cc1cc(N2CCOCC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12 +494933,Cc1c2nc(-c3c(NC[C@@H](O)c4cc(Cl)ccc4)cc[nH]c3=O)[nH]c2cc(N2CCOCC2)c1,478.16514,[M-H]-,60.0,val,Cc1cc(N2CCOCC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12 +494934,Cc1c2nc(-c3c(NC[C@@H](O)c4cc(Cl)ccc4)cc[nH]c3=O)[nH]c2cc(N2CCOCC2)c1,478.16514,[M-H]-,20.0,val,Cc1cc(N2CCOCC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12 +494935,Cc1c2nc(-c3c(NC[C@@H](O)c4cc(Cl)ccc4)cc[nH]c3=O)[nH]c2cc(N2CCOCC2)c1,478.16514,[M-H]-,45.0,val,Cc1cc(N2CCOCC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12 +494936,Cc1c2nc(-c3c(NC[C@@H](O)c4cc(Cl)ccc4)cc[nH]c3=O)[nH]c2cc(N2CCOCC2)c1,480.17969,[M+H]+,20.0,val,Cc1cc(N2CCOCC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12 +494937,Cc1c2nc(-c3c(NC[C@@H](O)c4cc(Cl)ccc4)cc[nH]c3=O)[nH]c2cc(N2CCOCC2)c1,480.17969,[M+H]+,20.0,val,Cc1cc(N2CCOCC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12 +494938,Cc1c2nc(-c3c(NC[C@@H](O)c4cc(Cl)ccc4)cc[nH]c3=O)[nH]c2cc(N2CCOCC2)c1,480.17969,[M+H]+,60.0,val,Cc1cc(N2CCOCC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12 +494939,Cc1c2nc(-c3c(NC[C@@H](O)c4cc(Cl)ccc4)cc[nH]c3=O)[nH]c2cc(N2CCOCC2)c1,480.17969,[M+H]+,20.0,val,Cc1cc(N2CCOCC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12 +494940,Cc1c2nc(-c3c(NC[C@@H](O)c4cc(Cl)ccc4)cc[nH]c3=O)[nH]c2cc(N2CCOCC2)c1,480.17969,[M+H]+,45.0,val,Cc1cc(N2CCOCC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12 +494941,Cc1ccc(CNC(=O)C(Cc2ccccc2)NC(=O)c2ccc(C)cc2)cc1,431.19763,[M+FA]-,20.0,val,Cc1ccc(CNC(=O)C(Cc2ccccc2)NC(=O)c2ccc(C)cc2)cc1 +494942,Cc1ccc(CNC(=O)C(Cc2ccccc2)NC(=O)c2ccc(C)cc2)cc1,431.19763,[M+FA]-,20.0,val,Cc1ccc(CNC(=O)C(Cc2ccccc2)NC(=O)c2ccc(C)cc2)cc1 +494943,Cc1ccc(CNC(=O)C(Cc2ccccc2)NC(=O)c2ccc(C)cc2)cc1,431.19763,[M+FA]-,60.0,val,Cc1ccc(CNC(=O)C(Cc2ccccc2)NC(=O)c2ccc(C)cc2)cc1 +494944,Cc1ccc(CNC(=O)C(Cc2ccccc2)NC(=O)c2ccc(C)cc2)cc1,431.19763,[M+FA]-,15.0,val,Cc1ccc(CNC(=O)C(Cc2ccccc2)NC(=O)c2ccc(C)cc2)cc1 +494945,Cc1ccc(CNC(=O)C(Cc2ccccc2)NC(=O)c2ccc(C)cc2)cc1,431.19763,[M+FA]-,20.0,val,Cc1ccc(CNC(=O)C(Cc2ccccc2)NC(=O)c2ccc(C)cc2)cc1 +494946,CCC(CC)(C1=N[C@H]2c3ccccc3C[C@H]2O1)C1=N[C@H]2c3ccccc3C[C@H]2O1,387.2067,[M+H]+,20.0,val,CCC(CC)(C1=N[C@H]2c3ccccc3C[C@H]2O1)C1=N[C@H]2c3ccccc3C[C@H]2O1 +494947,CCC(CC)(C1=N[C@H]2c3ccccc3C[C@H]2O1)C1=N[C@H]2c3ccccc3C[C@H]2O1,387.2067,[M+H]+,20.0,val,CCC(CC)(C1=N[C@H]2c3ccccc3C[C@H]2O1)C1=N[C@H]2c3ccccc3C[C@H]2O1 +494948,CCC(CC)(C1=N[C@H]2c3ccccc3C[C@H]2O1)C1=N[C@H]2c3ccccc3C[C@H]2O1,387.2067,[M+H]+,30.0,val,CCC(CC)(C1=N[C@H]2c3ccccc3C[C@H]2O1)C1=N[C@H]2c3ccccc3C[C@H]2O1 +494949,CCC(CC)(C1=N[C@H]2c3ccccc3C[C@H]2O1)C1=N[C@H]2c3ccccc3C[C@H]2O1,387.2067,[M+H]+,60.0,val,CCC(CC)(C1=N[C@H]2c3ccccc3C[C@H]2O1)C1=N[C@H]2c3ccccc3C[C@H]2O1 +494950,CCC(CC)(C1=N[C@H]2c3ccccc3C[C@H]2O1)C1=N[C@H]2c3ccccc3C[C@H]2O1,387.2067,[M+H]+,20.0,val,CCC(CC)(C1=N[C@H]2c3ccccc3C[C@H]2O1)C1=N[C@H]2c3ccccc3C[C@H]2O1 +494951,CCC(CC)(C1=N[C@H]2c3ccccc3C[C@H]2O1)C1=N[C@H]2c3ccccc3C[C@H]2O1,387.2067,[M+H]+,45.0,val,CCC(CC)(C1=N[C@H]2c3ccccc3C[C@H]2O1)C1=N[C@H]2c3ccccc3C[C@H]2O1 +494952,CCC(CC)(C1=N[C@H]2c3ccccc3C[C@H]2O1)C1=N[C@H]2c3ccccc3C[C@H]2O1,387.2067,[M+H]+,60.0,val,CCC(CC)(C1=N[C@H]2c3ccccc3C[C@H]2O1)C1=N[C@H]2c3ccccc3C[C@H]2O1 +494953,CCC(CC)(C1=N[C@H]2c3ccccc3C[C@H]2O1)C1=N[C@H]2c3ccccc3C[C@H]2O1,387.2067,[M+H]+,20.0,val,CCC(CC)(C1=N[C@H]2c3ccccc3C[C@H]2O1)C1=N[C@H]2c3ccccc3C[C@H]2O1 +494954,CCOc1c(Cc2c(O)nc(SCc3c(OC)ccc(C(C)=O)c3)[nH]c2=O)cc(C(C)=O)cc1,481.14388,[M-H]-,20.0,val,CCOc1ccc(C(C)=O)cc1Cc1c(O)nc(SCc2cc(C(C)=O)ccc2OC)[nH]c1=O +494955,CCOc1c(Cc2c(O)nc(SCc3c(OC)ccc(C(C)=O)c3)[nH]c2=O)cc(C(C)=O)cc1,481.14388,[M-H]-,20.0,val,CCOc1ccc(C(C)=O)cc1Cc1c(O)nc(SCc2cc(C(C)=O)ccc2OC)[nH]c1=O +494956,CCOc1c(Cc2c(O)nc(SCc3c(OC)ccc(C(C)=O)c3)[nH]c2=O)cc(C(C)=O)cc1,481.14388,[M-H]-,60.0,val,CCOc1ccc(C(C)=O)cc1Cc1c(O)nc(SCc2cc(C(C)=O)ccc2OC)[nH]c1=O +494957,CCOc1c(Cc2c(O)nc(SCc3c(OC)ccc(C(C)=O)c3)[nH]c2=O)cc(C(C)=O)cc1,481.14388,[M-H]-,30.0,val,CCOc1ccc(C(C)=O)cc1Cc1c(O)nc(SCc2cc(C(C)=O)ccc2OC)[nH]c1=O +494958,CCOc1c(Cc2c(O)nc(SCc3c(OC)ccc(C(C)=O)c3)[nH]c2=O)cc(C(C)=O)cc1,481.14388,[M-H]-,20.0,val,CCOc1ccc(C(C)=O)cc1Cc1c(O)nc(SCc2cc(C(C)=O)ccc2OC)[nH]c1=O +494959,CCOc1c(Cc2c(O)nc(SCc3c(OC)ccc(C(C)=O)c3)[nH]c2=O)cc(C(C)=O)cc1,483.15843,[M+H]+,20.0,val,CCOc1ccc(C(C)=O)cc1Cc1c(O)nc(SCc2cc(C(C)=O)ccc2OC)[nH]c1=O +494960,CCOc1c(Cc2c(O)nc(SCc3c(OC)ccc(C(C)=O)c3)[nH]c2=O)cc(C(C)=O)cc1,483.15843,[M+H]+,20.0,val,CCOc1ccc(C(C)=O)cc1Cc1c(O)nc(SCc2cc(C(C)=O)ccc2OC)[nH]c1=O +494961,CCOc1c(Cc2c(O)nc(SCc3c(OC)ccc(C(C)=O)c3)[nH]c2=O)cc(C(C)=O)cc1,483.15843,[M+H]+,60.0,val,CCOc1ccc(C(C)=O)cc1Cc1c(O)nc(SCc2cc(C(C)=O)ccc2OC)[nH]c1=O +494962,CCOc1c(Cc2c(O)nc(SCc3c(OC)ccc(C(C)=O)c3)[nH]c2=O)cc(C(C)=O)cc1,483.15843,[M+H]+,30.0,val,CCOc1ccc(C(C)=O)cc1Cc1c(O)nc(SCc2cc(C(C)=O)ccc2OC)[nH]c1=O +494963,CCOc1c(Cc2c(O)nc(SCc3c(OC)ccc(C(C)=O)c3)[nH]c2=O)cc(C(C)=O)cc1,483.15843,[M+H]+,20.0,val,CCOc1ccc(C(C)=O)cc1Cc1c(O)nc(SCc2cc(C(C)=O)ccc2OC)[nH]c1=O +494964,CCOc1c(Cc2c(O)nc(SCc3c(OC)ccc(C(C)=O)c3)[nH]c2=O)cc(C(C)=O)cc1,483.15843,[M+H]+,60.0,val,CCOc1ccc(C(C)=O)cc1Cc1c(O)nc(SCc2cc(C(C)=O)ccc2OC)[nH]c1=O +494965,CCOc1c(Cc2c(O)nc(SCc3c(OC)ccc(C(C)=O)c3)[nH]c2=O)cc(C(C)=O)cc1,483.15843,[M+H]+,30.0,val,CCOc1ccc(C(C)=O)cc1Cc1c(O)nc(SCc2cc(C(C)=O)ccc2OC)[nH]c1=O +494966,CCOc1c(Cc2c(O)nc(SCc3c(OC)ccc(C(C)=O)c3)[nH]c2=O)cc(C(C)=O)cc1,483.15843,[M+H]+,20.0,val,CCOc1ccc(C(C)=O)cc1Cc1c(O)nc(SCc2cc(C(C)=O)ccc2OC)[nH]c1=O +494967,COc1c(OCCC(C)C)ccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2c2noc(C)c2)c1,465.16672,[M-H]-,20.0,val,COc1cc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2c2cc(C)on2)ccc1OCCC(C)C +494968,COc1c(OCCC(C)C)ccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2c2noc(C)c2)c1,465.16672,[M-H]-,20.0,val,COc1cc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2c2cc(C)on2)ccc1OCCC(C)C +494969,COc1c(OCCC(C)C)ccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2c2noc(C)c2)c1,465.16672,[M-H]-,60.0,val,COc1cc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2c2cc(C)on2)ccc1OCCC(C)C +494970,COc1c(OCCC(C)C)ccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2c2noc(C)c2)c1,465.16672,[M-H]-,20.0,val,COc1cc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2c2cc(C)on2)ccc1OCCC(C)C +494971,COc1c(OCCC(C)C)ccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2c2noc(C)c2)c1,465.16672,[M-H]-,45.0,val,COc1cc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2c2cc(C)on2)ccc1OCCC(C)C +494972,COc1c(OCCC(C)C)ccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2c2noc(C)c2)c1,465.16672,[M-H]-,60.0,val,COc1cc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2c2cc(C)on2)ccc1OCCC(C)C +494973,COc1c(OCCC(C)C)ccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2c2noc(C)c2)c1,465.16672,[M-H]-,20.0,val,COc1cc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2c2cc(C)on2)ccc1OCCC(C)C +494974,COc1c(OCCC(C)C)ccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2c2noc(C)c2)c1,465.16672,[M-H]-,45.0,val,COc1cc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2c2cc(C)on2)ccc1OCCC(C)C +494975,COc1c(OCCC(C)C)ccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2c2noc(C)c2)c1,467.18128,[M+H]+,20.0,val,COc1cc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2c2cc(C)on2)ccc1OCCC(C)C +494976,COc1c(OCCC(C)C)ccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2c2noc(C)c2)c1,467.18128,[M+H]+,20.0,val,COc1cc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2c2cc(C)on2)ccc1OCCC(C)C +494977,COc1c(OCCC(C)C)ccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2c2noc(C)c2)c1,467.18128,[M+H]+,60.0,val,COc1cc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2c2cc(C)on2)ccc1OCCC(C)C +494978,COc1c(OCCC(C)C)ccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2c2noc(C)c2)c1,467.18128,[M+H]+,15.0,val,COc1cc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2c2cc(C)on2)ccc1OCCC(C)C +494979,COc1c(OCCC(C)C)ccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2c2noc(C)c2)c1,467.18128,[M+H]+,20.0,val,COc1cc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2c2cc(C)on2)ccc1OCCC(C)C +494980,COc1c(OCCC(C)C)ccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2c2noc(C)c2)c1,467.18128,[M+H]+,60.0,val,COc1cc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2c2cc(C)on2)ccc1OCCC(C)C +494981,COc1c(OCCC(C)C)ccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2c2noc(C)c2)c1,467.18128,[M+H]+,15.0,val,COc1cc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2c2cc(C)on2)ccc1OCCC(C)C +494982,COc1c(OCCC(C)C)ccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2c2noc(C)c2)c1,467.18128,[M+H]+,20.0,val,COc1cc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2c2cc(C)on2)ccc1OCCC(C)C +494983,Cc1c(C(=O)Nc2ccc(CN)cc2)ncnc1N1CCC(C#N)(c2ccccc2)CC1,425.20953,[M-H]-,20.0,val,Cc1c(C(=O)Nc2ccc(CN)cc2)ncnc1N1CCC(C#N)(c2ccccc2)CC1 +494984,Cc1c(C(=O)Nc2ccc(CN)cc2)ncnc1N1CCC(C#N)(c2ccccc2)CC1,425.20953,[M-H]-,20.0,val,Cc1c(C(=O)Nc2ccc(CN)cc2)ncnc1N1CCC(C#N)(c2ccccc2)CC1 +494985,Cc1c(C(=O)Nc2ccc(CN)cc2)ncnc1N1CCC(C#N)(c2ccccc2)CC1,425.20953,[M-H]-,60.0,val,Cc1c(C(=O)Nc2ccc(CN)cc2)ncnc1N1CCC(C#N)(c2ccccc2)CC1 +494986,Cc1c(C(=O)Nc2ccc(CN)cc2)ncnc1N1CCC(C#N)(c2ccccc2)CC1,425.20953,[M-H]-,20.0,val,Cc1c(C(=O)Nc2ccc(CN)cc2)ncnc1N1CCC(C#N)(c2ccccc2)CC1 +494987,Cc1c(C(=O)Nc2ccc(CN)cc2)ncnc1N1CCC(C#N)(c2ccccc2)CC1,425.20953,[M-H]-,45.0,val,Cc1c(C(=O)Nc2ccc(CN)cc2)ncnc1N1CCC(C#N)(c2ccccc2)CC1 +494988,Cc1c(C(=O)Nc2ccc(CN)cc2)ncnc1N1CCC(C#N)(c2ccccc2)CC1,427.22409,[M+H]+,20.0,val,Cc1c(C(=O)Nc2ccc(CN)cc2)ncnc1N1CCC(C#N)(c2ccccc2)CC1 +494989,Cc1c(C(=O)Nc2ccc(CN)cc2)ncnc1N1CCC(C#N)(c2ccccc2)CC1,427.22409,[M+H]+,20.0,val,Cc1c(C(=O)Nc2ccc(CN)cc2)ncnc1N1CCC(C#N)(c2ccccc2)CC1 +494990,Cc1c(C(=O)Nc2ccc(CN)cc2)ncnc1N1CCC(C#N)(c2ccccc2)CC1,427.22409,[M+H]+,60.0,val,Cc1c(C(=O)Nc2ccc(CN)cc2)ncnc1N1CCC(C#N)(c2ccccc2)CC1 +494991,Cc1c(C(=O)Nc2ccc(CN)cc2)ncnc1N1CCC(C#N)(c2ccccc2)CC1,427.22409,[M+H]+,20.0,val,Cc1c(C(=O)Nc2ccc(CN)cc2)ncnc1N1CCC(C#N)(c2ccccc2)CC1 +494992,Cc1c(C(=O)Nc2ccc(CN)cc2)ncnc1N1CCC(C#N)(c2ccccc2)CC1,427.22409,[M+H]+,45.0,val,Cc1c(C(=O)Nc2ccc(CN)cc2)ncnc1N1CCC(C#N)(c2ccccc2)CC1 +494993,Cc1ccc(-n2nnnc2CN2CCN(C(=O)Cc3cccc4ccccc34)CC2)cc1,427.22409,[M+H]+,20.0,val,Cc1ccc(-n2nnnc2CN2CCN(C(=O)Cc3cccc4ccccc34)CC2)cc1 +494994,Cc1ccc(-n2nnnc2CN2CCN(C(=O)Cc3cccc4ccccc34)CC2)cc1,427.22409,[M+H]+,20.0,val,Cc1ccc(-n2nnnc2CN2CCN(C(=O)Cc3cccc4ccccc34)CC2)cc1 +494995,Cc1ccc(-n2nnnc2CN2CCN(C(=O)Cc3cccc4ccccc34)CC2)cc1,427.22409,[M+H]+,15.0,val,Cc1ccc(-n2nnnc2CN2CCN(C(=O)Cc3cccc4ccccc34)CC2)cc1 +494996,Cc1ccc(-n2nnnc2CN2CCN(C(=O)Cc3cccc4ccccc34)CC2)cc1,427.22409,[M+H]+,60.0,val,Cc1ccc(-n2nnnc2CN2CCN(C(=O)Cc3cccc4ccccc34)CC2)cc1 +494997,Cc1ccc(-n2nnnc2CN2CCN(C(=O)Cc3cccc4ccccc34)CC2)cc1,427.22409,[M+H]+,20.0,val,Cc1ccc(-n2nnnc2CN2CCN(C(=O)Cc3cccc4ccccc34)CC2)cc1 +494998,OC(CN1CCN(c2cc(Cl)ccc2)CC1)C(c1ccccc1)c1ccccc1,407.18847,[M+H]+,20.0,val,OC(CN1CCN(c2cccc(Cl)c2)CC1)C(c1ccccc1)c1ccccc1 +494999,OC(CN1CCN(c2cc(Cl)ccc2)CC1)C(c1ccccc1)c1ccccc1,407.18847,[M+H]+,20.0,val,OC(CN1CCN(c2cccc(Cl)c2)CC1)C(c1ccccc1)c1ccccc1 +495000,OC(CN1CCN(c2cc(Cl)ccc2)CC1)C(c1ccccc1)c1ccccc1,407.18847,[M+H]+,60.0,val,OC(CN1CCN(c2cccc(Cl)c2)CC1)C(c1ccccc1)c1ccccc1 +495001,OC(CN1CCN(c2cc(Cl)ccc2)CC1)C(c1ccccc1)c1ccccc1,407.18847,[M+H]+,20.0,val,OC(CN1CCN(c2cccc(Cl)c2)CC1)C(c1ccccc1)c1ccccc1 +495002,OC(CN1CCN(c2cc(Cl)ccc2)CC1)C(c1ccccc1)c1ccccc1,407.18847,[M+H]+,45.0,val,OC(CN1CCN(c2cccc(Cl)c2)CC1)C(c1ccccc1)c1ccccc1 +495003,OC(CN1CCN(c2cc(Cl)ccc2)CC1)C(c1ccccc1)c1ccccc1,407.18847,[M+H]+,60.0,val,OC(CN1CCN(c2cccc(Cl)c2)CC1)C(c1ccccc1)c1ccccc1 +495004,OC(CN1CCN(c2cc(Cl)ccc2)CC1)C(c1ccccc1)c1ccccc1,407.18847,[M+H]+,20.0,val,OC(CN1CCN(c2cccc(Cl)c2)CC1)C(c1ccccc1)c1ccccc1 +495005,OC(CN1CCN(c2cc(Cl)ccc2)CC1)C(c1ccccc1)c1ccccc1,407.18847,[M+H]+,45.0,val,OC(CN1CCN(c2cccc(Cl)c2)CC1)C(c1ccccc1)c1ccccc1 +495006,OC(CN1CCN(c2cc(Cl)ccc2)CC1)C(c1ccccc1)c1ccccc1,407.18847,[M+H]+,20.0,val,OC(CN1CCN(c2cccc(Cl)c2)CC1)C(c1ccccc1)c1ccccc1 +495007,OC(CN1CCN(c2cc(Cl)ccc2)CC1)C(c1ccccc1)c1ccccc1,407.18847,[M+H]+,20.0,val,OC(CN1CCN(c2cccc(Cl)c2)CC1)C(c1ccccc1)c1ccccc1 +495008,OC(CN1CCN(c2cc(Cl)ccc2)CC1)C(c1ccccc1)c1ccccc1,407.18847,[M+H]+,60.0,val,OC(CN1CCN(c2cccc(Cl)c2)CC1)C(c1ccccc1)c1ccccc1 +495009,OC(CN1CCN(c2cc(Cl)ccc2)CC1)C(c1ccccc1)c1ccccc1,407.18847,[M+H]+,20.0,val,OC(CN1CCN(c2cccc(Cl)c2)CC1)C(c1ccccc1)c1ccccc1 +495010,OC(CN1CCN(c2cc(Cl)ccc2)CC1)C(c1ccccc1)c1ccccc1,407.18847,[M+H]+,45.0,val,OC(CN1CCN(c2cccc(Cl)c2)CC1)C(c1ccccc1)c1ccccc1 +495011,OC(CN1CCN(c2cc(Cl)ccc2)CC1)C(c1ccccc1)c1ccccc1,407.18847,[M+H]+,60.0,val,OC(CN1CCN(c2cccc(Cl)c2)CC1)C(c1ccccc1)c1ccccc1 +495012,OC(CN1CCN(c2cc(Cl)ccc2)CC1)C(c1ccccc1)c1ccccc1,407.18847,[M+H]+,20.0,val,OC(CN1CCN(c2cccc(Cl)c2)CC1)C(c1ccccc1)c1ccccc1 +495013,OC(CN1CCN(c2cc(Cl)ccc2)CC1)C(c1ccccc1)c1ccccc1,407.18847,[M+H]+,45.0,val,OC(CN1CCN(c2cccc(Cl)c2)CC1)C(c1ccccc1)c1ccccc1 +495014,OC(CN1CCN(c2cc(Cl)ccc2)CC1)C(c1ccccc1)c1ccccc1,407.18847,[M+H]+,20.0,val,OC(CN1CCN(c2cccc(Cl)c2)CC1)C(c1ccccc1)c1ccccc1 +495015,OC(CN1CCN(c2cc(Cl)ccc2)CC1)C(c1ccccc1)c1ccccc1,407.18847,[M+H]+,20.0,val,OC(CN1CCN(c2cccc(Cl)c2)CC1)C(c1ccccc1)c1ccccc1 +495016,OC(CN1CCN(c2cc(Cl)ccc2)CC1)C(c1ccccc1)c1ccccc1,407.18847,[M+H]+,60.0,val,OC(CN1CCN(c2cccc(Cl)c2)CC1)C(c1ccccc1)c1ccccc1 +495017,OC(CN1CCN(c2cc(Cl)ccc2)CC1)C(c1ccccc1)c1ccccc1,407.18847,[M+H]+,20.0,val,OC(CN1CCN(c2cccc(Cl)c2)CC1)C(c1ccccc1)c1ccccc1 +495018,OC(CN1CCN(c2cc(Cl)ccc2)CC1)C(c1ccccc1)c1ccccc1,407.18847,[M+H]+,45.0,val,OC(CN1CCN(c2cccc(Cl)c2)CC1)C(c1ccccc1)c1ccccc1 +495019,OC(CN1CCN(c2cc(Cl)ccc2)CC1)C(c1ccccc1)c1ccccc1,407.18847,[M+H]+,60.0,val,OC(CN1CCN(c2cccc(Cl)c2)CC1)C(c1ccccc1)c1ccccc1 +495020,OC(CN1CCN(c2cc(Cl)ccc2)CC1)C(c1ccccc1)c1ccccc1,407.18847,[M+H]+,20.0,val,OC(CN1CCN(c2cccc(Cl)c2)CC1)C(c1ccccc1)c1ccccc1 +495021,OC(CN1CCN(c2cc(Cl)ccc2)CC1)C(c1ccccc1)c1ccccc1,407.18847,[M+H]+,45.0,val,OC(CN1CCN(c2cccc(Cl)c2)CC1)C(c1ccccc1)c1ccccc1 +495022,O=c1cc(CN2CCOCC2)occ1OCCCCCSc1c2ccc(C(F)(F)F)cc2ncc1,509.17164,[M+H]+,20.0,val,O=c1cc(CN2CCOCC2)occ1OCCCCCSc1ccnc2cc(C(F)(F)F)ccc12 +495023,O=c1cc(CN2CCOCC2)occ1OCCCCCSc1c2ccc(C(F)(F)F)cc2ncc1,509.17164,[M+H]+,20.0,val,O=c1cc(CN2CCOCC2)occ1OCCCCCSc1ccnc2cc(C(F)(F)F)ccc12 +495024,O=c1cc(CN2CCOCC2)occ1OCCCCCSc1c2ccc(C(F)(F)F)cc2ncc1,509.17164,[M+H]+,60.0,val,O=c1cc(CN2CCOCC2)occ1OCCCCCSc1ccnc2cc(C(F)(F)F)ccc12 +495025,O=c1cc(CN2CCOCC2)occ1OCCCCCSc1c2ccc(C(F)(F)F)cc2ncc1,509.17164,[M+H]+,20.0,val,O=c1cc(CN2CCOCC2)occ1OCCCCCSc1ccnc2cc(C(F)(F)F)ccc12 +495026,O=c1cc(CN2CCOCC2)occ1OCCCCCSc1c2ccc(C(F)(F)F)cc2ncc1,509.17164,[M+H]+,45.0,val,O=c1cc(CN2CCOCC2)occ1OCCCCCSc1ccnc2cc(C(F)(F)F)ccc12 +495027,O=c1cc(CN2CCOCC2)occ1OCCCCCSc1c2ccc(C(F)(F)F)cc2ncc1,509.17164,[M+H]+,60.0,val,O=c1cc(CN2CCOCC2)occ1OCCCCCSc1ccnc2cc(C(F)(F)F)ccc12 +495028,O=c1cc(CN2CCOCC2)occ1OCCCCCSc1c2ccc(C(F)(F)F)cc2ncc1,509.17164,[M+H]+,20.0,val,O=c1cc(CN2CCOCC2)occ1OCCCCCSc1ccnc2cc(C(F)(F)F)ccc12 +495029,O=c1cc(CN2CCOCC2)occ1OCCCCCSc1c2ccc(C(F)(F)F)cc2ncc1,509.17164,[M+H]+,45.0,val,O=c1cc(CN2CCOCC2)occ1OCCCCCSc1ccnc2cc(C(F)(F)F)ccc12 +495030,CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1,524.16365,[M-H]-,20.0,val,CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1 +495031,CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1,524.16365,[M-H]-,20.0,val,CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1 +495032,CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1,524.16365,[M-H]-,60.0,val,CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1 +495033,CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1,524.16365,[M-H]-,15.0,val,CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1 +495034,CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1,524.16365,[M-H]-,20.0,val,CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1 +495035,CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1,560.14033,[M+Cl]-,20.0,val,CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1 +495036,CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1,560.14033,[M+Cl]-,20.0,val,CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1 +495037,CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1,560.14033,[M+Cl]-,60.0,val,CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1 +495038,CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1,560.14033,[M+Cl]-,30.0,val,CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1 +495039,CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1,560.14033,[M+Cl]-,20.0,val,CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1 +495040,CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1,570.16913,[M+FA]-,20.0,val,CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1 +495041,CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1,570.16913,[M+FA]-,20.0,val,CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1 +495042,CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1,570.16913,[M+FA]-,60.0,val,CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1 +495043,CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1,570.16913,[M+FA]-,15.0,val,CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1 +495044,CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1,570.16913,[M+FA]-,20.0,val,CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1 +495045,CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1,570.16913,[M+FA]-,60.0,val,CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1 +495046,CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1,570.16913,[M+FA]-,15.0,val,CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1 +495047,CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1,570.16913,[M+FA]-,20.0,val,CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1 +495048,CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1,526.1782,[M+H]+,20.0,val,CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1 +495049,CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1,526.1782,[M+H]+,20.0,val,CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1 +495050,CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1,526.1782,[M+H]+,15.0,val,CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1 +495051,CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1,526.1782,[M+H]+,60.0,val,CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1 +495052,CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1,526.1782,[M+H]+,30.0,val,CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1 +495053,CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1,526.1782,[M+H]+,20.0,val,CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1 +495054,CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1,526.1782,[M+H]+,60.0,val,CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1 +495055,CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1,526.1782,[M+H]+,20.0,val,CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1 +495056,Cc1nc2ccccc2cc1C(=O)NC1CC2(CCN(C)CC2)Oc2ccccc21,400.20305,[M-H]-,20.0,val,Cc1nc2ccccc2cc1C(=O)NC1CC2(CCN(C)CC2)Oc2ccccc21 +495057,Cc1nc2ccccc2cc1C(=O)NC1CC2(CCN(C)CC2)Oc2ccccc21,400.20305,[M-H]-,20.0,val,Cc1nc2ccccc2cc1C(=O)NC1CC2(CCN(C)CC2)Oc2ccccc21 +495058,Cc1nc2ccccc2cc1C(=O)NC1CC2(CCN(C)CC2)Oc2ccccc21,400.20305,[M-H]-,60.0,val,Cc1nc2ccccc2cc1C(=O)NC1CC2(CCN(C)CC2)Oc2ccccc21 +495059,Cc1nc2ccccc2cc1C(=O)NC1CC2(CCN(C)CC2)Oc2ccccc21,400.20305,[M-H]-,30.0,val,Cc1nc2ccccc2cc1C(=O)NC1CC2(CCN(C)CC2)Oc2ccccc21 +495060,Cc1nc2ccccc2cc1C(=O)NC1CC2(CCN(C)CC2)Oc2ccccc21,400.20305,[M-H]-,20.0,val,Cc1nc2ccccc2cc1C(=O)NC1CC2(CCN(C)CC2)Oc2ccccc21 +495061,Cc1nc2ccccc2cc1C(=O)NC1CC2(CCN(C)CC2)Oc2ccccc21,436.17973,[M+Cl]-,20.0,val,Cc1nc2ccccc2cc1C(=O)NC1CC2(CCN(C)CC2)Oc2ccccc21 +495062,Cc1nc2ccccc2cc1C(=O)NC1CC2(CCN(C)CC2)Oc2ccccc21,436.17973,[M+Cl]-,20.0,val,Cc1nc2ccccc2cc1C(=O)NC1CC2(CCN(C)CC2)Oc2ccccc21 +495063,Cc1nc2ccccc2cc1C(=O)NC1CC2(CCN(C)CC2)Oc2ccccc21,436.17973,[M+Cl]-,60.0,val,Cc1nc2ccccc2cc1C(=O)NC1CC2(CCN(C)CC2)Oc2ccccc21 +495064,Cc1nc2ccccc2cc1C(=O)NC1CC2(CCN(C)CC2)Oc2ccccc21,436.17973,[M+Cl]-,15.0,val,Cc1nc2ccccc2cc1C(=O)NC1CC2(CCN(C)CC2)Oc2ccccc21 +495065,Cc1nc2ccccc2cc1C(=O)NC1CC2(CCN(C)CC2)Oc2ccccc21,436.17973,[M+Cl]-,20.0,val,Cc1nc2ccccc2cc1C(=O)NC1CC2(CCN(C)CC2)Oc2ccccc21 +495066,Cc1nc2ccccc2cc1C(=O)NC1CC2(CCN(C)CC2)Oc2ccccc21,446.20853,[M+FA]-,20.0,val,Cc1nc2ccccc2cc1C(=O)NC1CC2(CCN(C)CC2)Oc2ccccc21 +495067,Cc1nc2ccccc2cc1C(=O)NC1CC2(CCN(C)CC2)Oc2ccccc21,446.20853,[M+FA]-,20.0,val,Cc1nc2ccccc2cc1C(=O)NC1CC2(CCN(C)CC2)Oc2ccccc21 +495068,Cc1nc2ccccc2cc1C(=O)NC1CC2(CCN(C)CC2)Oc2ccccc21,446.20853,[M+FA]-,60.0,val,Cc1nc2ccccc2cc1C(=O)NC1CC2(CCN(C)CC2)Oc2ccccc21 +495069,Cc1nc2ccccc2cc1C(=O)NC1CC2(CCN(C)CC2)Oc2ccccc21,446.20853,[M+FA]-,15.0,val,Cc1nc2ccccc2cc1C(=O)NC1CC2(CCN(C)CC2)Oc2ccccc21 +495070,Cc1nc2ccccc2cc1C(=O)NC1CC2(CCN(C)CC2)Oc2ccccc21,446.20853,[M+FA]-,20.0,val,Cc1nc2ccccc2cc1C(=O)NC1CC2(CCN(C)CC2)Oc2ccccc21 +495071,Cc1nc2ccccc2cc1C(=O)NC1CC2(CCN(C)CC2)Oc2ccccc21,402.2176,[M+H]+,30.0,val,Cc1nc2ccccc2cc1C(=O)NC1CC2(CCN(C)CC2)Oc2ccccc21 +495072,Cc1nc2ccccc2cc1C(=O)NC1CC2(CCN(C)CC2)Oc2ccccc21,402.2176,[M+H]+,30.0,val,Cc1nc2ccccc2cc1C(=O)NC1CC2(CCN(C)CC2)Oc2ccccc21 +495073,Cc1nc2ccccc2cc1C(=O)NC1CC2(CCN(C)CC2)Oc2ccccc21,402.2176,[M+H]+,20.0,val,Cc1nc2ccccc2cc1C(=O)NC1CC2(CCN(C)CC2)Oc2ccccc21 +495074,Cc1nc2ccccc2cc1C(=O)NC1CC2(CCN(C)CC2)Oc2ccccc21,402.2176,[M+H]+,60.0,val,Cc1nc2ccccc2cc1C(=O)NC1CC2(CCN(C)CC2)Oc2ccccc21 +495075,Cc1nc2ccccc2cc1C(=O)NC1CC2(CCN(C)CC2)Oc2ccccc21,402.2176,[M+H]+,30.0,val,Cc1nc2ccccc2cc1C(=O)NC1CC2(CCN(C)CC2)Oc2ccccc21 +495076,CC(C)CC(C(=O)N1CCc2c(C1)c1ccccc1[nH]2)N1Cc2ccccc2C1=O,400.20305,[M-H]-,20.0,val,CC(C)CC(C(=O)N1CCc2[nH]c3ccccc3c2C1)N1Cc2ccccc2C1=O +495077,CC(C)CC(C(=O)N1CCc2c(C1)c1ccccc1[nH]2)N1Cc2ccccc2C1=O,400.20305,[M-H]-,20.0,val,CC(C)CC(C(=O)N1CCc2[nH]c3ccccc3c2C1)N1Cc2ccccc2C1=O +495078,CC(C)CC(C(=O)N1CCc2c(C1)c1ccccc1[nH]2)N1Cc2ccccc2C1=O,400.20305,[M-H]-,60.0,val,CC(C)CC(C(=O)N1CCc2[nH]c3ccccc3c2C1)N1Cc2ccccc2C1=O +495079,CC(C)CC(C(=O)N1CCc2c(C1)c1ccccc1[nH]2)N1Cc2ccccc2C1=O,400.20305,[M-H]-,30.0,val,CC(C)CC(C(=O)N1CCc2[nH]c3ccccc3c2C1)N1Cc2ccccc2C1=O +495080,CC(C)CC(C(=O)N1CCc2c(C1)c1ccccc1[nH]2)N1Cc2ccccc2C1=O,400.20305,[M-H]-,20.0,val,CC(C)CC(C(=O)N1CCc2[nH]c3ccccc3c2C1)N1Cc2ccccc2C1=O +495081,CC(C)CC(C(=O)N1CCc2c(C1)c1ccccc1[nH]2)N1Cc2ccccc2C1=O,402.2176,[M+H]+,20.0,val,CC(C)CC(C(=O)N1CCc2[nH]c3ccccc3c2C1)N1Cc2ccccc2C1=O +495082,CC(C)CC(C(=O)N1CCc2c(C1)c1ccccc1[nH]2)N1Cc2ccccc2C1=O,402.2176,[M+H]+,20.0,val,CC(C)CC(C(=O)N1CCc2[nH]c3ccccc3c2C1)N1Cc2ccccc2C1=O +495083,CC(C)CC(C(=O)N1CCc2c(C1)c1ccccc1[nH]2)N1Cc2ccccc2C1=O,402.2176,[M+H]+,60.0,val,CC(C)CC(C(=O)N1CCc2[nH]c3ccccc3c2C1)N1Cc2ccccc2C1=O +495084,CC(C)CC(C(=O)N1CCc2c(C1)c1ccccc1[nH]2)N1Cc2ccccc2C1=O,402.2176,[M+H]+,30.0,val,CC(C)CC(C(=O)N1CCc2[nH]c3ccccc3c2C1)N1Cc2ccccc2C1=O +495085,CC(C)CC(C(=O)N1CCc2c(C1)c1ccccc1[nH]2)N1Cc2ccccc2C1=O,402.2176,[M+H]+,20.0,val,CC(C)CC(C(=O)N1CCc2[nH]c3ccccc3c2C1)N1Cc2ccccc2C1=O +495086,CC(C)CC(C(=O)N1CCc2c(C1)c1ccccc1[nH]2)N1Cc2ccccc2C1=O,402.2176,[M+H]+,60.0,val,CC(C)CC(C(=O)N1CCc2[nH]c3ccccc3c2C1)N1Cc2ccccc2C1=O +495087,CC(C)CC(C(=O)N1CCc2c(C1)c1ccccc1[nH]2)N1Cc2ccccc2C1=O,402.2176,[M+H]+,30.0,val,CC(C)CC(C(=O)N1CCc2[nH]c3ccccc3c2C1)N1Cc2ccccc2C1=O +495088,CC(C)CC(C(=O)N1CCc2c(C1)c1ccccc1[nH]2)N1Cc2ccccc2C1=O,402.2176,[M+H]+,20.0,val,CC(C)CC(C(=O)N1CCc2[nH]c3ccccc3c2C1)N1Cc2ccccc2C1=O +495089,CC(=O)Nc1ccc(CC(=O)N2CCCC(c3nc(-c4ccc(NC(C)=O)cc4)no3)C2)cc1,460.19903,[M-H]-,20.0,val,CC(=O)Nc1ccc(CC(=O)N2CCCC(c3nc(-c4ccc(NC(C)=O)cc4)no3)C2)cc1 +495090,CC(=O)Nc1ccc(CC(=O)N2CCCC(c3nc(-c4ccc(NC(C)=O)cc4)no3)C2)cc1,460.19903,[M-H]-,20.0,val,CC(=O)Nc1ccc(CC(=O)N2CCCC(c3nc(-c4ccc(NC(C)=O)cc4)no3)C2)cc1 +495091,CC(=O)Nc1ccc(CC(=O)N2CCCC(c3nc(-c4ccc(NC(C)=O)cc4)no3)C2)cc1,460.19903,[M-H]-,60.0,val,CC(=O)Nc1ccc(CC(=O)N2CCCC(c3nc(-c4ccc(NC(C)=O)cc4)no3)C2)cc1 +495092,CC(=O)Nc1ccc(CC(=O)N2CCCC(c3nc(-c4ccc(NC(C)=O)cc4)no3)C2)cc1,460.19903,[M-H]-,30.0,val,CC(=O)Nc1ccc(CC(=O)N2CCCC(c3nc(-c4ccc(NC(C)=O)cc4)no3)C2)cc1 +495093,CC(=O)Nc1ccc(CC(=O)N2CCCC(c3nc(-c4ccc(NC(C)=O)cc4)no3)C2)cc1,460.19903,[M-H]-,20.0,val,CC(=O)Nc1ccc(CC(=O)N2CCCC(c3nc(-c4ccc(NC(C)=O)cc4)no3)C2)cc1 +495094,CC(=O)Nc1ccc(CC(=O)N2CCCC(c3nc(-c4ccc(NC(C)=O)cc4)no3)C2)cc1,460.19903,[M-H]-,60.0,val,CC(=O)Nc1ccc(CC(=O)N2CCCC(c3nc(-c4ccc(NC(C)=O)cc4)no3)C2)cc1 +495095,CC(=O)Nc1ccc(CC(=O)N2CCCC(c3nc(-c4ccc(NC(C)=O)cc4)no3)C2)cc1,460.19903,[M-H]-,30.0,val,CC(=O)Nc1ccc(CC(=O)N2CCCC(c3nc(-c4ccc(NC(C)=O)cc4)no3)C2)cc1 +495096,CC(=O)Nc1ccc(CC(=O)N2CCCC(c3nc(-c4ccc(NC(C)=O)cc4)no3)C2)cc1,460.19903,[M-H]-,20.0,val,CC(=O)Nc1ccc(CC(=O)N2CCCC(c3nc(-c4ccc(NC(C)=O)cc4)no3)C2)cc1 +495097,CC(=O)Nc1ccc(CC(=O)N2CCCC(c3nc(-c4ccc(NC(C)=O)cc4)no3)C2)cc1,506.20451,[M+FA]-,20.0,val,CC(=O)Nc1ccc(CC(=O)N2CCCC(c3nc(-c4ccc(NC(C)=O)cc4)no3)C2)cc1 +495098,CC(=O)Nc1ccc(CC(=O)N2CCCC(c3nc(-c4ccc(NC(C)=O)cc4)no3)C2)cc1,506.20451,[M+FA]-,20.0,val,CC(=O)Nc1ccc(CC(=O)N2CCCC(c3nc(-c4ccc(NC(C)=O)cc4)no3)C2)cc1 +495099,CC(=O)Nc1ccc(CC(=O)N2CCCC(c3nc(-c4ccc(NC(C)=O)cc4)no3)C2)cc1,506.20451,[M+FA]-,60.0,val,CC(=O)Nc1ccc(CC(=O)N2CCCC(c3nc(-c4ccc(NC(C)=O)cc4)no3)C2)cc1 +495100,CC(=O)Nc1ccc(CC(=O)N2CCCC(c3nc(-c4ccc(NC(C)=O)cc4)no3)C2)cc1,506.20451,[M+FA]-,15.0,val,CC(=O)Nc1ccc(CC(=O)N2CCCC(c3nc(-c4ccc(NC(C)=O)cc4)no3)C2)cc1 +495101,CC(=O)Nc1ccc(CC(=O)N2CCCC(c3nc(-c4ccc(NC(C)=O)cc4)no3)C2)cc1,506.20451,[M+FA]-,20.0,val,CC(=O)Nc1ccc(CC(=O)N2CCCC(c3nc(-c4ccc(NC(C)=O)cc4)no3)C2)cc1 +495102,CC(=O)Nc1ccc(CC(=O)N2CCCC(c3nc(-c4ccc(NC(C)=O)cc4)no3)C2)cc1,506.20451,[M+FA]-,60.0,val,CC(=O)Nc1ccc(CC(=O)N2CCCC(c3nc(-c4ccc(NC(C)=O)cc4)no3)C2)cc1 +495103,CC(=O)Nc1ccc(CC(=O)N2CCCC(c3nc(-c4ccc(NC(C)=O)cc4)no3)C2)cc1,506.20451,[M+FA]-,15.0,val,CC(=O)Nc1ccc(CC(=O)N2CCCC(c3nc(-c4ccc(NC(C)=O)cc4)no3)C2)cc1 +495104,CC(=O)Nc1ccc(CC(=O)N2CCCC(c3nc(-c4ccc(NC(C)=O)cc4)no3)C2)cc1,506.20451,[M+FA]-,20.0,val,CC(=O)Nc1ccc(CC(=O)N2CCCC(c3nc(-c4ccc(NC(C)=O)cc4)no3)C2)cc1 +495105,CC(=O)Nc1ccc(CC(=O)N2CCCC(c3nc(-c4ccc(NC(C)=O)cc4)no3)C2)cc1,462.21358,[M+H]+,20.0,val,CC(=O)Nc1ccc(CC(=O)N2CCCC(c3nc(-c4ccc(NC(C)=O)cc4)no3)C2)cc1 +495106,CC(=O)Nc1ccc(CC(=O)N2CCCC(c3nc(-c4ccc(NC(C)=O)cc4)no3)C2)cc1,462.21358,[M+H]+,20.0,val,CC(=O)Nc1ccc(CC(=O)N2CCCC(c3nc(-c4ccc(NC(C)=O)cc4)no3)C2)cc1 +495107,CC(=O)Nc1ccc(CC(=O)N2CCCC(c3nc(-c4ccc(NC(C)=O)cc4)no3)C2)cc1,462.21358,[M+H]+,60.0,val,CC(=O)Nc1ccc(CC(=O)N2CCCC(c3nc(-c4ccc(NC(C)=O)cc4)no3)C2)cc1 +495108,CC(=O)Nc1ccc(CC(=O)N2CCCC(c3nc(-c4ccc(NC(C)=O)cc4)no3)C2)cc1,462.21358,[M+H]+,30.0,val,CC(=O)Nc1ccc(CC(=O)N2CCCC(c3nc(-c4ccc(NC(C)=O)cc4)no3)C2)cc1 +495109,CC(=O)Nc1ccc(CC(=O)N2CCCC(c3nc(-c4ccc(NC(C)=O)cc4)no3)C2)cc1,462.21358,[M+H]+,20.0,val,CC(=O)Nc1ccc(CC(=O)N2CCCC(c3nc(-c4ccc(NC(C)=O)cc4)no3)C2)cc1 +495110,CCOC(=O)C1=C(NC(=O)Cc2ccccc2)c2ccccc2CC12CCCC2,390.20637,[M+H]+,20.0,val,CCOC(=O)C1=C(NC(=O)Cc2ccccc2)c2ccccc2CC12CCCC2 +495111,CCOC(=O)C1=C(NC(=O)Cc2ccccc2)c2ccccc2CC12CCCC2,390.20637,[M+H]+,20.0,val,CCOC(=O)C1=C(NC(=O)Cc2ccccc2)c2ccccc2CC12CCCC2 +495112,CCOC(=O)C1=C(NC(=O)Cc2ccccc2)c2ccccc2CC12CCCC2,390.20637,[M+H]+,60.0,val,CCOC(=O)C1=C(NC(=O)Cc2ccccc2)c2ccccc2CC12CCCC2 +495113,CCOC(=O)C1=C(NC(=O)Cc2ccccc2)c2ccccc2CC12CCCC2,390.20637,[M+H]+,15.0,val,CCOC(=O)C1=C(NC(=O)Cc2ccccc2)c2ccccc2CC12CCCC2 +495114,CCOC(=O)C1=C(NC(=O)Cc2ccccc2)c2ccccc2CC12CCCC2,390.20637,[M+H]+,20.0,val,CCOC(=O)C1=C(NC(=O)Cc2ccccc2)c2ccccc2CC12CCCC2 +495115,CN1CCN(c2cnc3c(C4CCN(C(=O)c5c(N)cc(OC(F)(F)F)cc5)CC4)ncnc3c2)CC1,516.23293,[M+H]+,20.0,val,CN1CCN(c2cnc3c(C4CCN(C(=O)c5ccc(OC(F)(F)F)cc5N)CC4)ncnc3c2)CC1 +495116,CN1CCN(c2cnc3c(C4CCN(C(=O)c5c(N)cc(OC(F)(F)F)cc5)CC4)ncnc3c2)CC1,516.23293,[M+H]+,20.0,val,CN1CCN(c2cnc3c(C4CCN(C(=O)c5ccc(OC(F)(F)F)cc5N)CC4)ncnc3c2)CC1 +495117,CN1CCN(c2cnc3c(C4CCN(C(=O)c5c(N)cc(OC(F)(F)F)cc5)CC4)ncnc3c2)CC1,516.23293,[M+H]+,60.0,val,CN1CCN(c2cnc3c(C4CCN(C(=O)c5ccc(OC(F)(F)F)cc5N)CC4)ncnc3c2)CC1 +495118,CN1CCN(c2cnc3c(C4CCN(C(=O)c5c(N)cc(OC(F)(F)F)cc5)CC4)ncnc3c2)CC1,516.23293,[M+H]+,20.0,val,CN1CCN(c2cnc3c(C4CCN(C(=O)c5ccc(OC(F)(F)F)cc5N)CC4)ncnc3c2)CC1 +495119,CN1CCN(c2cnc3c(C4CCN(C(=O)c5c(N)cc(OC(F)(F)F)cc5)CC4)ncnc3c2)CC1,516.23293,[M+H]+,45.0,val,CN1CCN(c2cnc3c(C4CCN(C(=O)c5ccc(OC(F)(F)F)cc5N)CC4)ncnc3c2)CC1 +495120,CN1CCN(c2cnc3c(C4CCN(C(=O)c5c(N)cc(OC(F)(F)F)cc5)CC4)ncnc3c2)CC1,516.23293,[M+H]+,60.0,val,CN1CCN(c2cnc3c(C4CCN(C(=O)c5ccc(OC(F)(F)F)cc5N)CC4)ncnc3c2)CC1 +495121,CN1CCN(c2cnc3c(C4CCN(C(=O)c5c(N)cc(OC(F)(F)F)cc5)CC4)ncnc3c2)CC1,516.23293,[M+H]+,20.0,val,CN1CCN(c2cnc3c(C4CCN(C(=O)c5ccc(OC(F)(F)F)cc5N)CC4)ncnc3c2)CC1 +495122,CN1CCN(c2cnc3c(C4CCN(C(=O)c5c(N)cc(OC(F)(F)F)cc5)CC4)ncnc3c2)CC1,516.23293,[M+H]+,45.0,val,CN1CCN(c2cnc3c(C4CCN(C(=O)c5ccc(OC(F)(F)F)cc5N)CC4)ncnc3c2)CC1 +495123,COc1ccccc1CN1CCc2nc(N3CCN(c4ccccc4F)CC3)ncc2C1,434.23506,[M+H]+,20.0,val,COc1ccccc1CN1CCc2nc(N3CCN(c4ccccc4F)CC3)ncc2C1 +495124,COc1ccccc1CN1CCc2nc(N3CCN(c4ccccc4F)CC3)ncc2C1,434.23506,[M+H]+,20.0,val,COc1ccccc1CN1CCc2nc(N3CCN(c4ccccc4F)CC3)ncc2C1 +495125,COc1ccccc1CN1CCc2nc(N3CCN(c4ccccc4F)CC3)ncc2C1,434.23506,[M+H]+,30.0,val,COc1ccccc1CN1CCc2nc(N3CCN(c4ccccc4F)CC3)ncc2C1 +495126,COc1ccccc1CN1CCc2nc(N3CCN(c4ccccc4F)CC3)ncc2C1,434.23506,[M+H]+,60.0,val,COc1ccccc1CN1CCc2nc(N3CCN(c4ccccc4F)CC3)ncc2C1 +495127,COc1ccccc1CN1CCc2nc(N3CCN(c4ccccc4F)CC3)ncc2C1,434.23506,[M+H]+,20.0,val,COc1ccccc1CN1CCc2nc(N3CCN(c4ccccc4F)CC3)ncc2C1 +495128,COc1ccccc1CN1CCc2nc(N3CCN(c4ccccc4F)CC3)ncc2C1,434.23506,[M+H]+,45.0,val,COc1ccccc1CN1CCc2nc(N3CCN(c4ccccc4F)CC3)ncc2C1 +495129,COc1ccccc1CN1CCc2nc(N3CCN(c4ccccc4F)CC3)ncc2C1,434.23506,[M+H]+,60.0,val,COc1ccccc1CN1CCc2nc(N3CCN(c4ccccc4F)CC3)ncc2C1 +495130,COc1ccccc1CN1CCc2nc(N3CCN(c4ccccc4F)CC3)ncc2C1,434.23506,[M+H]+,20.0,val,COc1ccccc1CN1CCc2nc(N3CCN(c4ccccc4F)CC3)ncc2C1 +495131,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(/C=C\c3c(C)ncs3)CS[C@H]12)c1csc(N)n1,619.11088,[M-H]-,20.0,val,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(/C=C\c3scnc3C)CS[C@H]12)c1csc(N)n1 +495132,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(/C=C\c3c(C)ncs3)CS[C@H]12)c1csc(N)n1,619.11088,[M-H]-,20.0,val,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(/C=C\c3scnc3C)CS[C@H]12)c1csc(N)n1 +495133,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(/C=C\c3c(C)ncs3)CS[C@H]12)c1csc(N)n1,619.11088,[M-H]-,60.0,val,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(/C=C\c3scnc3C)CS[C@H]12)c1csc(N)n1 +495134,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(/C=C\c3c(C)ncs3)CS[C@H]12)c1csc(N)n1,619.11088,[M-H]-,15.0,val,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(/C=C\c3scnc3C)CS[C@H]12)c1csc(N)n1 +495135,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(/C=C\c3c(C)ncs3)CS[C@H]12)c1csc(N)n1,619.11088,[M-H]-,20.0,val,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(/C=C\c3scnc3C)CS[C@H]12)c1csc(N)n1 +495136,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(/C=C\c3c(C)ncs3)CS[C@H]12)c1csc(N)n1,619.11088,[M-H]-,60.0,val,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(/C=C\c3scnc3C)CS[C@H]12)c1csc(N)n1 +495137,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(/C=C\c3c(C)ncs3)CS[C@H]12)c1csc(N)n1,619.11088,[M-H]-,15.0,val,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(/C=C\c3scnc3C)CS[C@H]12)c1csc(N)n1 +495138,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(/C=C\c3c(C)ncs3)CS[C@H]12)c1csc(N)n1,619.11088,[M-H]-,20.0,val,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(/C=C\c3scnc3C)CS[C@H]12)c1csc(N)n1 +495139,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(/C=C\c3c(C)ncs3)CS[C@H]12)c1csc(N)n1,621.12544,[M+H]+,20.0,val,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(/C=C\c3scnc3C)CS[C@H]12)c1csc(N)n1 +495140,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(/C=C\c3c(C)ncs3)CS[C@H]12)c1csc(N)n1,621.12544,[M+H]+,20.0,val,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(/C=C\c3scnc3C)CS[C@H]12)c1csc(N)n1 +495141,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(/C=C\c3c(C)ncs3)CS[C@H]12)c1csc(N)n1,621.12544,[M+H]+,60.0,val,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(/C=C\c3scnc3C)CS[C@H]12)c1csc(N)n1 +495142,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(/C=C\c3c(C)ncs3)CS[C@H]12)c1csc(N)n1,621.12544,[M+H]+,30.0,val,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(/C=C\c3scnc3C)CS[C@H]12)c1csc(N)n1 +495143,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(/C=C\c3c(C)ncs3)CS[C@H]12)c1csc(N)n1,621.12544,[M+H]+,20.0,val,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(/C=C\c3scnc3C)CS[C@H]12)c1csc(N)n1 +495144,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(/C=C\c3c(C)ncs3)CS[C@H]12)c1csc(N)n1,619.11088,[M-H]-,20.0,val,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(/C=C\c3scnc3C)CS[C@H]12)c1csc(N)n1 +495145,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(/C=C\c3c(C)ncs3)CS[C@H]12)c1csc(N)n1,619.11088,[M-H]-,20.0,val,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(/C=C\c3scnc3C)CS[C@H]12)c1csc(N)n1 +495146,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(/C=C\c3c(C)ncs3)CS[C@H]12)c1csc(N)n1,619.11088,[M-H]-,60.0,val,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(/C=C\c3scnc3C)CS[C@H]12)c1csc(N)n1 +495147,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(/C=C\c3c(C)ncs3)CS[C@H]12)c1csc(N)n1,619.11088,[M-H]-,15.0,val,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(/C=C\c3scnc3C)CS[C@H]12)c1csc(N)n1 +495148,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(/C=C\c3c(C)ncs3)CS[C@H]12)c1csc(N)n1,619.11088,[M-H]-,20.0,val,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(/C=C\c3scnc3C)CS[C@H]12)c1csc(N)n1 +495149,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(/C=C\c3c(C)ncs3)CS[C@H]12)c1csc(N)n1,619.11088,[M-H]-,60.0,val,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(/C=C\c3scnc3C)CS[C@H]12)c1csc(N)n1 +495150,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(/C=C\c3c(C)ncs3)CS[C@H]12)c1csc(N)n1,619.11088,[M-H]-,15.0,val,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(/C=C\c3scnc3C)CS[C@H]12)c1csc(N)n1 +495151,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(/C=C\c3c(C)ncs3)CS[C@H]12)c1csc(N)n1,619.11088,[M-H]-,20.0,val,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(/C=C\c3scnc3C)CS[C@H]12)c1csc(N)n1 +495152,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(/C=C\c3c(C)ncs3)CS[C@H]12)c1csc(N)n1,655.08756,[M+Cl]-,20.0,val,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(/C=C\c3scnc3C)CS[C@H]12)c1csc(N)n1 +495153,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(/C=C\c3c(C)ncs3)CS[C@H]12)c1csc(N)n1,655.08756,[M+Cl]-,20.0,val,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(/C=C\c3scnc3C)CS[C@H]12)c1csc(N)n1 +495154,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(/C=C\c3c(C)ncs3)CS[C@H]12)c1csc(N)n1,655.08756,[M+Cl]-,60.0,val,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(/C=C\c3scnc3C)CS[C@H]12)c1csc(N)n1 +495155,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(/C=C\c3c(C)ncs3)CS[C@H]12)c1csc(N)n1,655.08756,[M+Cl]-,15.0,val,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(/C=C\c3scnc3C)CS[C@H]12)c1csc(N)n1 +495156,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(/C=C\c3c(C)ncs3)CS[C@H]12)c1csc(N)n1,655.08756,[M+Cl]-,20.0,val,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(/C=C\c3scnc3C)CS[C@H]12)c1csc(N)n1 +495157,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(/C=C\c3c(C)ncs3)CS[C@H]12)c1csc(N)n1,621.12544,[M+H]+,20.0,val,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(/C=C\c3scnc3C)CS[C@H]12)c1csc(N)n1 +495158,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(/C=C\c3c(C)ncs3)CS[C@H]12)c1csc(N)n1,621.12544,[M+H]+,20.0,val,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(/C=C\c3scnc3C)CS[C@H]12)c1csc(N)n1 +495159,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(/C=C\c3c(C)ncs3)CS[C@H]12)c1csc(N)n1,621.12544,[M+H]+,60.0,val,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(/C=C\c3scnc3C)CS[C@H]12)c1csc(N)n1 +495160,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(/C=C\c3c(C)ncs3)CS[C@H]12)c1csc(N)n1,621.12544,[M+H]+,30.0,val,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(/C=C\c3scnc3C)CS[C@H]12)c1csc(N)n1 +495161,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(/C=C\c3c(C)ncs3)CS[C@H]12)c1csc(N)n1,621.12544,[M+H]+,20.0,val,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(/C=C\c3scnc3C)CS[C@H]12)c1csc(N)n1 +495162,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(/C=C\c3c(C)ncs3)CS[C@H]12)c1csc(N)n1,621.12544,[M+H]+,60.0,val,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(/C=C\c3scnc3C)CS[C@H]12)c1csc(N)n1 +495163,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(/C=C\c3c(C)ncs3)CS[C@H]12)c1csc(N)n1,621.12544,[M+H]+,30.0,val,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(/C=C\c3scnc3C)CS[C@H]12)c1csc(N)n1 +495164,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(/C=C\c3c(C)ncs3)CS[C@H]12)c1csc(N)n1,621.12544,[M+H]+,20.0,val,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(/C=C\c3scnc3C)CS[C@H]12)c1csc(N)n1 +495165,COc1c(O)cc2oc3c(c(O)c([C@@H]4O[C@H](CO[C@@H]5OC[C@](O)(CO)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)c(O)c3)c(=O)c2c1,567.13554,[M-H]-,20.0,val,COc1cc2c(=O)c3c(O)c([C@@H]4O[C@H](CO[C@@H]5OC[C@](O)(CO)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)c(O)cc3oc2cc1O +495166,COc1c(O)cc2oc3c(c(O)c([C@@H]4O[C@H](CO[C@@H]5OC[C@](O)(CO)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)c(O)c3)c(=O)c2c1,567.13554,[M-H]-,20.0,val,COc1cc2c(=O)c3c(O)c([C@@H]4O[C@H](CO[C@@H]5OC[C@](O)(CO)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)c(O)cc3oc2cc1O +495167,COc1c(O)cc2oc3c(c(O)c([C@@H]4O[C@H](CO[C@@H]5OC[C@](O)(CO)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)c(O)c3)c(=O)c2c1,567.13554,[M-H]-,60.0,val,COc1cc2c(=O)c3c(O)c([C@@H]4O[C@H](CO[C@@H]5OC[C@](O)(CO)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)c(O)cc3oc2cc1O +495168,COc1c(O)cc2oc3c(c(O)c([C@@H]4O[C@H](CO[C@@H]5OC[C@](O)(CO)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)c(O)c3)c(=O)c2c1,567.13554,[M-H]-,30.0,val,COc1cc2c(=O)c3c(O)c([C@@H]4O[C@H](CO[C@@H]5OC[C@](O)(CO)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)c(O)cc3oc2cc1O +495169,COc1c(O)cc2oc3c(c(O)c([C@@H]4O[C@H](CO[C@@H]5OC[C@](O)(CO)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)c(O)c3)c(=O)c2c1,567.13554,[M-H]-,20.0,val,COc1cc2c(=O)c3c(O)c([C@@H]4O[C@H](CO[C@@H]5OC[C@](O)(CO)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)c(O)cc3oc2cc1O +495170,COc1c(O)cc2oc3c(c(O)c([C@@H]4O[C@H](CO[C@@H]5OC[C@](O)(CO)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)c(O)c3)c(=O)c2c1,567.13554,[M-H]-,60.0,val,COc1cc2c(=O)c3c(O)c([C@@H]4O[C@H](CO[C@@H]5OC[C@](O)(CO)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)c(O)cc3oc2cc1O +495171,COc1c(O)cc2oc3c(c(O)c([C@@H]4O[C@H](CO[C@@H]5OC[C@](O)(CO)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)c(O)c3)c(=O)c2c1,567.13554,[M-H]-,30.0,val,COc1cc2c(=O)c3c(O)c([C@@H]4O[C@H](CO[C@@H]5OC[C@](O)(CO)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)c(O)cc3oc2cc1O +495172,COc1c(O)cc2oc3c(c(O)c([C@@H]4O[C@H](CO[C@@H]5OC[C@](O)(CO)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)c(O)c3)c(=O)c2c1,567.13554,[M-H]-,20.0,val,COc1cc2c(=O)c3c(O)c([C@@H]4O[C@H](CO[C@@H]5OC[C@](O)(CO)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)c(O)cc3oc2cc1O +495173,COc1c(O)cc2oc3c(c(O)c([C@@H]4O[C@H](CO[C@@H]5OC[C@](O)(CO)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)c(O)c3)c(=O)c2c1,569.1501,[M+H]+,20.0,val,COc1cc2c(=O)c3c(O)c([C@@H]4O[C@H](CO[C@@H]5OC[C@](O)(CO)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)c(O)cc3oc2cc1O +495174,COc1c(O)cc2oc3c(c(O)c([C@@H]4O[C@H](CO[C@@H]5OC[C@](O)(CO)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)c(O)c3)c(=O)c2c1,569.1501,[M+H]+,20.0,val,COc1cc2c(=O)c3c(O)c([C@@H]4O[C@H](CO[C@@H]5OC[C@](O)(CO)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)c(O)cc3oc2cc1O +495175,COc1c(O)cc2oc3c(c(O)c([C@@H]4O[C@H](CO[C@@H]5OC[C@](O)(CO)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)c(O)c3)c(=O)c2c1,569.1501,[M+H]+,60.0,val,COc1cc2c(=O)c3c(O)c([C@@H]4O[C@H](CO[C@@H]5OC[C@](O)(CO)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)c(O)cc3oc2cc1O +495176,COc1c(O)cc2oc3c(c(O)c([C@@H]4O[C@H](CO[C@@H]5OC[C@](O)(CO)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)c(O)c3)c(=O)c2c1,569.1501,[M+H]+,15.0,val,COc1cc2c(=O)c3c(O)c([C@@H]4O[C@H](CO[C@@H]5OC[C@](O)(CO)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)c(O)cc3oc2cc1O +495177,COc1c(O)cc2oc3c(c(O)c([C@@H]4O[C@H](CO[C@@H]5OC[C@](O)(CO)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)c(O)c3)c(=O)c2c1,569.1501,[M+H]+,20.0,val,COc1cc2c(=O)c3c(O)c([C@@H]4O[C@H](CO[C@@H]5OC[C@](O)(CO)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)c(O)cc3oc2cc1O +495178,COc1c(O)cc2oc3c(c(O)c([C@@H]4O[C@H](CO[C@@H]5OC[C@](O)(CO)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)c(O)c3)c(=O)c2c1,569.1501,[M+H]+,60.0,val,COc1cc2c(=O)c3c(O)c([C@@H]4O[C@H](CO[C@@H]5OC[C@](O)(CO)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)c(O)cc3oc2cc1O +495179,COc1c(O)cc2oc3c(c(O)c([C@@H]4O[C@H](CO[C@@H]5OC[C@](O)(CO)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)c(O)c3)c(=O)c2c1,569.1501,[M+H]+,15.0,val,COc1cc2c(=O)c3c(O)c([C@@H]4O[C@H](CO[C@@H]5OC[C@](O)(CO)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)c(O)cc3oc2cc1O +495180,COc1c(O)cc2oc3c(c(O)c([C@@H]4O[C@H](CO[C@@H]5OC[C@](O)(CO)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)c(O)c3)c(=O)c2c1,569.1501,[M+H]+,20.0,val,COc1cc2c(=O)c3c(O)c([C@@H]4O[C@H](CO[C@@H]5OC[C@](O)(CO)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)c(O)cc3oc2cc1O +495181,COc1cc2c(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@](O)(CO)[C@H]4O)c(O)cc3oc2cc1O,567.13554,[M-H]-,20.0,val,COc1cc2c(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@](O)(CO)[C@H]4O)c(O)cc3oc2cc1O +495182,COc1cc2c(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@](O)(CO)[C@H]4O)c(O)cc3oc2cc1O,567.13554,[M-H]-,20.0,val,COc1cc2c(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@](O)(CO)[C@H]4O)c(O)cc3oc2cc1O +495183,COc1cc2c(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@](O)(CO)[C@H]4O)c(O)cc3oc2cc1O,567.13554,[M-H]-,45.0,val,COc1cc2c(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@](O)(CO)[C@H]4O)c(O)cc3oc2cc1O +495184,COc1cc2c(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@](O)(CO)[C@H]4O)c(O)cc3oc2cc1O,567.13554,[M-H]-,60.0,val,COc1cc2c(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@](O)(CO)[C@H]4O)c(O)cc3oc2cc1O +495185,COc1cc2c(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@](O)(CO)[C@H]4O)c(O)cc3oc2cc1O,567.13554,[M-H]-,20.0,val,COc1cc2c(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@](O)(CO)[C@H]4O)c(O)cc3oc2cc1O +495186,COc1cc2c(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@](O)(CO)[C@H]4O)c(O)cc3oc2cc1O,567.13554,[M-H]-,45.0,val,COc1cc2c(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@](O)(CO)[C@H]4O)c(O)cc3oc2cc1O +495187,COc1cc2c(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@](O)(CO)[C@H]4O)c(O)cc3oc2cc1O,567.13554,[M-H]-,60.0,val,COc1cc2c(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@](O)(CO)[C@H]4O)c(O)cc3oc2cc1O +495188,COc1cc2c(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@](O)(CO)[C@H]4O)c(O)cc3oc2cc1O,567.13554,[M-H]-,20.0,val,COc1cc2c(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@](O)(CO)[C@H]4O)c(O)cc3oc2cc1O +495189,COc1cc2c(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@](O)(CO)[C@H]4O)c(O)cc3oc2cc1O,603.11222,[M+Cl]-,20.0,val,COc1cc2c(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@](O)(CO)[C@H]4O)c(O)cc3oc2cc1O +495190,COc1cc2c(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@](O)(CO)[C@H]4O)c(O)cc3oc2cc1O,603.11222,[M+Cl]-,20.0,val,COc1cc2c(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@](O)(CO)[C@H]4O)c(O)cc3oc2cc1O +495191,COc1cc2c(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@](O)(CO)[C@H]4O)c(O)cc3oc2cc1O,603.11222,[M+Cl]-,60.0,val,COc1cc2c(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@](O)(CO)[C@H]4O)c(O)cc3oc2cc1O +495192,COc1cc2c(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@](O)(CO)[C@H]4O)c(O)cc3oc2cc1O,603.11222,[M+Cl]-,15.0,val,COc1cc2c(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@](O)(CO)[C@H]4O)c(O)cc3oc2cc1O +495193,COc1cc2c(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@](O)(CO)[C@H]4O)c(O)cc3oc2cc1O,603.11222,[M+Cl]-,20.0,val,COc1cc2c(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@](O)(CO)[C@H]4O)c(O)cc3oc2cc1O +495194,COc1cc2c(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@](O)(CO)[C@H]4O)c(O)cc3oc2cc1O,569.1501,[M+H]+,20.0,val,COc1cc2c(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@](O)(CO)[C@H]4O)c(O)cc3oc2cc1O +495195,COc1cc2c(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@](O)(CO)[C@H]4O)c(O)cc3oc2cc1O,569.1501,[M+H]+,20.0,val,COc1cc2c(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@](O)(CO)[C@H]4O)c(O)cc3oc2cc1O +495196,COc1cc2c(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@](O)(CO)[C@H]4O)c(O)cc3oc2cc1O,569.1501,[M+H]+,60.0,val,COc1cc2c(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@](O)(CO)[C@H]4O)c(O)cc3oc2cc1O +495197,COc1cc2c(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@](O)(CO)[C@H]4O)c(O)cc3oc2cc1O,569.1501,[M+H]+,15.0,val,COc1cc2c(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@](O)(CO)[C@H]4O)c(O)cc3oc2cc1O +495198,COc1cc2c(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@](O)(CO)[C@H]4O)c(O)cc3oc2cc1O,569.1501,[M+H]+,20.0,val,COc1cc2c(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@](O)(CO)[C@H]4O)c(O)cc3oc2cc1O +495199,COc1cc2c(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@](O)(CO)[C@H]4O)c(O)cc3oc2cc1O,569.1501,[M+H]+,60.0,val,COc1cc2c(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@](O)(CO)[C@H]4O)c(O)cc3oc2cc1O +495200,COc1cc2c(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@](O)(CO)[C@H]4O)c(O)cc3oc2cc1O,569.1501,[M+H]+,20.0,val,COc1cc2c(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@](O)(CO)[C@H]4O)c(O)cc3oc2cc1O +495201,COc1cc2c(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@](O)(CO)[C@H]4O)c(O)cc3oc2cc1O,569.1501,[M+H]+,15.0,val,COc1cc2c(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@](O)(CO)[C@H]4O)c(O)cc3oc2cc1O +495202,COCCOc1ccc(N2CCN(CCn3ncc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)cc1,503.23879,[M]+,30.0,val,COCCOc1ccc(N2CCN(CCn3ncc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)cc1 +495203,COCCOc1ccc(N2CCN(CCn3ncc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)cc1,503.23879,[M]+,30.0,val,COCCOc1ccc(N2CCN(CCn3ncc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)cc1 +495204,COCCOc1ccc(N2CCN(CCn3ncc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)cc1,503.23879,[M]+,20.0,val,COCCOc1ccc(N2CCN(CCn3ncc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)cc1 +495205,COCCOc1ccc(N2CCN(CCn3ncc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)cc1,503.23879,[M]+,60.0,val,COCCOc1ccc(N2CCN(CCn3ncc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)cc1 +495206,COCCOc1ccc(N2CCN(CCn3ncc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)cc1,503.23879,[M]+,30.0,val,COCCOc1ccc(N2CCN(CCn3ncc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)cc1 +495207,COCCOc1ccc(N2CCN(CCn3ncc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)cc1,504.24661,[M+H]+,20.0,val,COCCOc1ccc(N2CCN(CCn3ncc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)cc1 +495208,COCCOc1ccc(N2CCN(CCn3ncc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)cc1,504.24661,[M+H]+,20.0,val,COCCOc1ccc(N2CCN(CCn3ncc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)cc1 +495209,COCCOc1ccc(N2CCN(CCn3ncc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)cc1,504.24661,[M+H]+,60.0,val,COCCOc1ccc(N2CCN(CCn3ncc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)cc1 +495210,COCCOc1ccc(N2CCN(CCn3ncc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)cc1,504.24661,[M+H]+,20.0,val,COCCOc1ccc(N2CCN(CCn3ncc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)cc1 +495211,COCCOc1ccc(N2CCN(CCn3ncc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)cc1,504.24661,[M+H]+,45.0,val,COCCOc1ccc(N2CCN(CCn3ncc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)cc1 +495212,COCCOc1ccc(N2CCN(CCn3ncc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)cc1,504.24661,[M+H]+,60.0,val,COCCOc1ccc(N2CCN(CCn3ncc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)cc1 +495213,COCCOc1ccc(N2CCN(CCn3ncc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)cc1,504.24661,[M+H]+,20.0,val,COCCOc1ccc(N2CCN(CCn3ncc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)cc1 +495214,COCCOc1ccc(N2CCN(CCn3ncc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)cc1,504.24661,[M+H]+,45.0,val,COCCOc1ccc(N2CCN(CCn3ncc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)cc1 +495215,Cc1c(OC(C)C(=O)N2CCCN(C(=O)C(C)Oc3c(C)cc(Cl)cc3)CC2)ccc(Cl)c1,537.15647,[M+FA]-,20.0,val,Cc1cc(Cl)ccc1OC(C)C(=O)N1CCCN(C(=O)C(C)Oc2ccc(Cl)cc2C)CC1 +495216,Cc1c(OC(C)C(=O)N2CCCN(C(=O)C(C)Oc3c(C)cc(Cl)cc3)CC2)ccc(Cl)c1,537.15647,[M+FA]-,60.0,val,Cc1cc(Cl)ccc1OC(C)C(=O)N1CCCN(C(=O)C(C)Oc2ccc(Cl)cc2C)CC1 +495217,Cc1c(OC(C)C(=O)N2CCCN(C(=O)C(C)Oc3c(C)cc(Cl)cc3)CC2)ccc(Cl)c1,537.15647,[M+FA]-,15.0,val,Cc1cc(Cl)ccc1OC(C)C(=O)N1CCCN(C(=O)C(C)Oc2ccc(Cl)cc2C)CC1 +495218,Cc1c(OC(C)C(=O)N2CCCN(C(=O)C(C)Oc3c(C)cc(Cl)cc3)CC2)ccc(Cl)c1,537.15647,[M+FA]-,20.0,val,Cc1cc(Cl)ccc1OC(C)C(=O)N1CCCN(C(=O)C(C)Oc2ccc(Cl)cc2C)CC1 +495219,Cc1c(OC(C)C(=O)N2CCCN(C(=O)C(C)Oc3c(C)cc(Cl)cc3)CC2)ccc(Cl)c1,493.16554,[M+H]+,20.0,val,Cc1cc(Cl)ccc1OC(C)C(=O)N1CCCN(C(=O)C(C)Oc2ccc(Cl)cc2C)CC1 +495220,Cc1c(OC(C)C(=O)N2CCCN(C(=O)C(C)Oc3c(C)cc(Cl)cc3)CC2)ccc(Cl)c1,493.16554,[M+H]+,20.0,val,Cc1cc(Cl)ccc1OC(C)C(=O)N1CCCN(C(=O)C(C)Oc2ccc(Cl)cc2C)CC1 +495221,Cc1c(OC(C)C(=O)N2CCCN(C(=O)C(C)Oc3c(C)cc(Cl)cc3)CC2)ccc(Cl)c1,493.16554,[M+H]+,60.0,val,Cc1cc(Cl)ccc1OC(C)C(=O)N1CCCN(C(=O)C(C)Oc2ccc(Cl)cc2C)CC1 +495222,Cc1c(OC(C)C(=O)N2CCCN(C(=O)C(C)Oc3c(C)cc(Cl)cc3)CC2)ccc(Cl)c1,493.16554,[M+H]+,30.0,val,Cc1cc(Cl)ccc1OC(C)C(=O)N1CCCN(C(=O)C(C)Oc2ccc(Cl)cc2C)CC1 +495223,Cc1c(OC(C)C(=O)N2CCCN(C(=O)C(C)Oc3c(C)cc(Cl)cc3)CC2)ccc(Cl)c1,493.16554,[M+H]+,20.0,val,Cc1cc(Cl)ccc1OC(C)C(=O)N1CCCN(C(=O)C(C)Oc2ccc(Cl)cc2C)CC1 +495224,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OCOC(=O)[C@@H]1N2C(=O)CC2S(=O)(=O)C1(C)C,595.1527,[M+H]+,20.0,val,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OCOC(=O)[C@@H]1N2C(=O)CC2S(=O)(=O)C1(C)C +495225,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OCOC(=O)[C@@H]1N2C(=O)CC2S(=O)(=O)C1(C)C,595.1527,[M+H]+,20.0,val,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OCOC(=O)[C@@H]1N2C(=O)CC2S(=O)(=O)C1(C)C +495226,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OCOC(=O)[C@@H]1N2C(=O)CC2S(=O)(=O)C1(C)C,595.1527,[M+H]+,60.0,val,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OCOC(=O)[C@@H]1N2C(=O)CC2S(=O)(=O)C1(C)C +495227,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OCOC(=O)[C@@H]1N2C(=O)CC2S(=O)(=O)C1(C)C,595.1527,[M+H]+,15.0,val,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OCOC(=O)[C@@H]1N2C(=O)CC2S(=O)(=O)C1(C)C +495228,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OCOC(=O)[C@@H]1N2C(=O)CC2S(=O)(=O)C1(C)C,595.1527,[M+H]+,20.0,val,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OCOC(=O)[C@@H]1N2C(=O)CC2S(=O)(=O)C1(C)C +495229,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OCOC(=O)[C@@H]1N2C(=O)CC2S(=O)(=O)C1(C)C,593.13815,[M-H]-,20.0,val,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OCOC(=O)[C@@H]1N2C(=O)CC2S(=O)(=O)C1(C)C +495230,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OCOC(=O)[C@@H]1N2C(=O)CC2S(=O)(=O)C1(C)C,593.13815,[M-H]-,20.0,val,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OCOC(=O)[C@@H]1N2C(=O)CC2S(=O)(=O)C1(C)C +495231,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OCOC(=O)[C@@H]1N2C(=O)CC2S(=O)(=O)C1(C)C,593.13815,[M-H]-,60.0,val,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OCOC(=O)[C@@H]1N2C(=O)CC2S(=O)(=O)C1(C)C +495232,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OCOC(=O)[C@@H]1N2C(=O)CC2S(=O)(=O)C1(C)C,593.13815,[M-H]-,15.0,val,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OCOC(=O)[C@@H]1N2C(=O)CC2S(=O)(=O)C1(C)C +495233,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OCOC(=O)[C@@H]1N2C(=O)CC2S(=O)(=O)C1(C)C,593.13815,[M-H]-,20.0,val,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OCOC(=O)[C@@H]1N2C(=O)CC2S(=O)(=O)C1(C)C +495234,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OCOC(=O)[C@@H]1N2C(=O)CC2S(=O)(=O)C1(C)C,593.13815,[M-H]-,60.0,val,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OCOC(=O)[C@@H]1N2C(=O)CC2S(=O)(=O)C1(C)C +495235,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OCOC(=O)[C@@H]1N2C(=O)CC2S(=O)(=O)C1(C)C,593.13815,[M-H]-,15.0,val,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OCOC(=O)[C@@H]1N2C(=O)CC2S(=O)(=O)C1(C)C +495236,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OCOC(=O)[C@@H]1N2C(=O)CC2S(=O)(=O)C1(C)C,593.13815,[M-H]-,20.0,val,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OCOC(=O)[C@@H]1N2C(=O)CC2S(=O)(=O)C1(C)C +495237,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OCOC(=O)[C@@H]1N2C(=O)CC2S(=O)(=O)C1(C)C,629.11482,[M+Cl]-,20.0,val,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OCOC(=O)[C@@H]1N2C(=O)CC2S(=O)(=O)C1(C)C +495238,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OCOC(=O)[C@@H]1N2C(=O)CC2S(=O)(=O)C1(C)C,629.11482,[M+Cl]-,20.0,val,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OCOC(=O)[C@@H]1N2C(=O)CC2S(=O)(=O)C1(C)C +495239,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OCOC(=O)[C@@H]1N2C(=O)CC2S(=O)(=O)C1(C)C,629.11482,[M+Cl]-,60.0,val,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OCOC(=O)[C@@H]1N2C(=O)CC2S(=O)(=O)C1(C)C +495240,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OCOC(=O)[C@@H]1N2C(=O)CC2S(=O)(=O)C1(C)C,629.11482,[M+Cl]-,15.0,val,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OCOC(=O)[C@@H]1N2C(=O)CC2S(=O)(=O)C1(C)C +495241,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OCOC(=O)[C@@H]1N2C(=O)CC2S(=O)(=O)C1(C)C,629.11482,[M+Cl]-,20.0,val,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OCOC(=O)[C@@H]1N2C(=O)CC2S(=O)(=O)C1(C)C +495242,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OCOC(=O)[C@@H]1N2C(=O)C[C@H]2S(=O)(=O)C1(C)C,593.13815,[M-H]-,20.0,val,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OCOC(=O)[C@@H]1N2C(=O)C[C@H]2S(=O)(=O)C1(C)C +495243,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OCOC(=O)[C@@H]1N2C(=O)C[C@H]2S(=O)(=O)C1(C)C,593.13815,[M-H]-,20.0,val,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OCOC(=O)[C@@H]1N2C(=O)C[C@H]2S(=O)(=O)C1(C)C +495244,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OCOC(=O)[C@@H]1N2C(=O)C[C@H]2S(=O)(=O)C1(C)C,593.13815,[M-H]-,60.0,val,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OCOC(=O)[C@@H]1N2C(=O)C[C@H]2S(=O)(=O)C1(C)C +495245,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OCOC(=O)[C@@H]1N2C(=O)C[C@H]2S(=O)(=O)C1(C)C,593.13815,[M-H]-,15.0,val,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OCOC(=O)[C@@H]1N2C(=O)C[C@H]2S(=O)(=O)C1(C)C +495246,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OCOC(=O)[C@@H]1N2C(=O)C[C@H]2S(=O)(=O)C1(C)C,593.13815,[M-H]-,20.0,val,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OCOC(=O)[C@@H]1N2C(=O)C[C@H]2S(=O)(=O)C1(C)C +495247,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OCOC(=O)[C@@H]1N2C(=O)C[C@H]2S(=O)(=O)C1(C)C,593.13815,[M-H]-,60.0,val,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OCOC(=O)[C@@H]1N2C(=O)C[C@H]2S(=O)(=O)C1(C)C +495248,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OCOC(=O)[C@@H]1N2C(=O)C[C@H]2S(=O)(=O)C1(C)C,593.13815,[M-H]-,15.0,val,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OCOC(=O)[C@@H]1N2C(=O)C[C@H]2S(=O)(=O)C1(C)C +495249,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OCOC(=O)[C@@H]1N2C(=O)C[C@H]2S(=O)(=O)C1(C)C,593.13815,[M-H]-,20.0,val,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OCOC(=O)[C@@H]1N2C(=O)C[C@H]2S(=O)(=O)C1(C)C +495250,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OCOC(=O)[C@@H]1N2C(=O)CC2S(=O)(=O)C1(C)C,595.1527,[M+H]+,20.0,val,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OCOC(=O)[C@@H]1N2C(=O)CC2S(=O)(=O)C1(C)C +495251,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OCOC(=O)[C@@H]1N2C(=O)CC2S(=O)(=O)C1(C)C,595.1527,[M+H]+,20.0,val,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OCOC(=O)[C@@H]1N2C(=O)CC2S(=O)(=O)C1(C)C +495252,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OCOC(=O)[C@@H]1N2C(=O)CC2S(=O)(=O)C1(C)C,595.1527,[M+H]+,60.0,val,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OCOC(=O)[C@@H]1N2C(=O)CC2S(=O)(=O)C1(C)C +495253,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OCOC(=O)[C@@H]1N2C(=O)CC2S(=O)(=O)C1(C)C,595.1527,[M+H]+,30.0,val,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OCOC(=O)[C@@H]1N2C(=O)CC2S(=O)(=O)C1(C)C +495254,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OCOC(=O)[C@@H]1N2C(=O)CC2S(=O)(=O)C1(C)C,595.1527,[M+H]+,20.0,val,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OCOC(=O)[C@@H]1N2C(=O)CC2S(=O)(=O)C1(C)C +495255,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OCOC(=O)[C@@H]1N2C(=O)CC2S(=O)(=O)C1(C)C,595.1527,[M+H]+,60.0,val,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OCOC(=O)[C@@H]1N2C(=O)CC2S(=O)(=O)C1(C)C +495256,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OCOC(=O)[C@@H]1N2C(=O)CC2S(=O)(=O)C1(C)C,595.1527,[M+H]+,30.0,val,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OCOC(=O)[C@@H]1N2C(=O)CC2S(=O)(=O)C1(C)C +495257,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OCOC(=O)[C@@H]1N2C(=O)CC2S(=O)(=O)C1(C)C,595.1527,[M+H]+,20.0,val,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OCOC(=O)[C@@H]1N2C(=O)CC2S(=O)(=O)C1(C)C +495258,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OCOC(=O)[C@@H]1N2C(=O)C[C@H]2S(=O)(=O)C1(C)C,595.1527,[M+H]+,20.0,val,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OCOC(=O)[C@@H]1N2C(=O)C[C@H]2S(=O)(=O)C1(C)C +495259,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OCOC(=O)[C@@H]1N2C(=O)C[C@H]2S(=O)(=O)C1(C)C,595.1527,[M+H]+,20.0,val,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OCOC(=O)[C@@H]1N2C(=O)C[C@H]2S(=O)(=O)C1(C)C +495260,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OCOC(=O)[C@@H]1N2C(=O)C[C@H]2S(=O)(=O)C1(C)C,595.1527,[M+H]+,60.0,val,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OCOC(=O)[C@@H]1N2C(=O)C[C@H]2S(=O)(=O)C1(C)C +495261,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OCOC(=O)[C@@H]1N2C(=O)C[C@H]2S(=O)(=O)C1(C)C,595.1527,[M+H]+,15.0,val,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OCOC(=O)[C@@H]1N2C(=O)C[C@H]2S(=O)(=O)C1(C)C +495262,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OCOC(=O)[C@@H]1N2C(=O)C[C@H]2S(=O)(=O)C1(C)C,595.1527,[M+H]+,20.0,val,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OCOC(=O)[C@@H]1N2C(=O)C[C@H]2S(=O)(=O)C1(C)C +495263,Cc1cc(C(=O)NCCc2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)n2C)ccc1,477.20782,[M-H]-,30.0,val,Cc1cccc(C(=O)NCCc2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)n2C)c1 +495264,Cc1cc(C(=O)NCCc2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)n2C)ccc1,477.20782,[M-H]-,30.0,val,Cc1cccc(C(=O)NCCc2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)n2C)c1 +495265,Cc1cc(C(=O)NCCc2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)n2C)ccc1,477.20782,[M-H]-,20.0,val,Cc1cccc(C(=O)NCCc2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)n2C)c1 +495266,Cc1cc(C(=O)NCCc2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)n2C)ccc1,477.20782,[M-H]-,60.0,val,Cc1cccc(C(=O)NCCc2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)n2C)c1 +495267,Cc1cc(C(=O)NCCc2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)n2C)ccc1,477.20782,[M-H]-,30.0,val,Cc1cccc(C(=O)NCCc2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)n2C)c1 +495268,Cc1cc(C(=O)NCCc2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)n2C)ccc1,523.2133,[M+FA]-,20.0,val,Cc1cccc(C(=O)NCCc2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)n2C)c1 +495269,Cc1cc(C(=O)NCCc2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)n2C)ccc1,523.2133,[M+FA]-,20.0,val,Cc1cccc(C(=O)NCCc2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)n2C)c1 +495270,Cc1cc(C(=O)NCCc2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)n2C)ccc1,523.2133,[M+FA]-,60.0,val,Cc1cccc(C(=O)NCCc2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)n2C)c1 +495271,Cc1cc(C(=O)NCCc2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)n2C)ccc1,523.2133,[M+FA]-,15.0,val,Cc1cccc(C(=O)NCCc2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)n2C)c1 +495272,Cc1cc(C(=O)NCCc2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)n2C)ccc1,523.2133,[M+FA]-,20.0,val,Cc1cccc(C(=O)NCCc2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)n2C)c1 +495273,Cc1cc(C(=O)NCCc2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)n2C)ccc1,523.2133,[M+FA]-,60.0,val,Cc1cccc(C(=O)NCCc2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)n2C)c1 +495274,Cc1cc(C(=O)NCCc2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)n2C)ccc1,523.2133,[M+FA]-,15.0,val,Cc1cccc(C(=O)NCCc2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)n2C)c1 +495275,Cc1cc(C(=O)NCCc2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)n2C)ccc1,523.2133,[M+FA]-,20.0,val,Cc1cccc(C(=O)NCCc2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)n2C)c1 +495276,Cc1cc(C(=O)NCCc2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)n2C)ccc1,479.22237,[M+H]+,20.0,val,Cc1cccc(C(=O)NCCc2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)n2C)c1 +495277,Cc1cc(C(=O)NCCc2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)n2C)ccc1,479.22237,[M+H]+,20.0,val,Cc1cccc(C(=O)NCCc2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)n2C)c1 +495278,Cc1cc(C(=O)NCCc2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)n2C)ccc1,479.22237,[M+H]+,60.0,val,Cc1cccc(C(=O)NCCc2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)n2C)c1 +495279,Cc1cc(C(=O)NCCc2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)n2C)ccc1,479.22237,[M+H]+,30.0,val,Cc1cccc(C(=O)NCCc2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)n2C)c1 +495280,Cc1cc(C(=O)NCCc2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)n2C)ccc1,479.22237,[M+H]+,20.0,val,Cc1cccc(C(=O)NCCc2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)n2C)c1 +495281,Cc1cc(C(=O)NCCc2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)n2C)ccc1,479.22237,[M+H]+,60.0,val,Cc1cccc(C(=O)NCCc2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)n2C)c1 +495282,Cc1cc(C(=O)NCCc2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)n2C)ccc1,479.22237,[M+H]+,30.0,val,Cc1cccc(C(=O)NCCc2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)n2C)c1 +495283,Cc1cc(C(=O)NCCc2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)n2C)ccc1,479.22237,[M+H]+,20.0,val,Cc1cccc(C(=O)NCCc2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)n2C)c1 +495284,COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C/C(=O)O)C1CC(=O)OCCc1ccc(O)c(O)c1,569.15119,[M-H]-,20.0,val,COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C/C(=O)O)C1CC(=O)OCCc1ccc(O)c(O)c1 +495285,COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C/C(=O)O)C1CC(=O)OCCc1ccc(O)c(O)c1,569.15119,[M-H]-,20.0,val,COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C/C(=O)O)C1CC(=O)OCCc1ccc(O)c(O)c1 +495286,COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C/C(=O)O)C1CC(=O)OCCc1ccc(O)c(O)c1,569.15119,[M-H]-,60.0,val,COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C/C(=O)O)C1CC(=O)OCCc1ccc(O)c(O)c1 +495287,COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C/C(=O)O)C1CC(=O)OCCc1ccc(O)c(O)c1,569.15119,[M-H]-,30.0,val,COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C/C(=O)O)C1CC(=O)OCCc1ccc(O)c(O)c1 +495288,COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C/C(=O)O)C1CC(=O)OCCc1ccc(O)c(O)c1,569.15119,[M-H]-,20.0,val,COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C/C(=O)O)C1CC(=O)OCCc1ccc(O)c(O)c1 +495289,COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C/C(=O)O)C1CC(=O)OCCc1ccc(O)c(O)c1,605.12787,[M+Cl]-,20.0,val,COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C/C(=O)O)C1CC(=O)OCCc1ccc(O)c(O)c1 +495290,COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C/C(=O)O)C1CC(=O)OCCc1ccc(O)c(O)c1,605.12787,[M+Cl]-,20.0,val,COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C/C(=O)O)C1CC(=O)OCCc1ccc(O)c(O)c1 +495291,COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C/C(=O)O)C1CC(=O)OCCc1ccc(O)c(O)c1,605.12787,[M+Cl]-,60.0,val,COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C/C(=O)O)C1CC(=O)OCCc1ccc(O)c(O)c1 +495292,COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C/C(=O)O)C1CC(=O)OCCc1ccc(O)c(O)c1,605.12787,[M+Cl]-,15.0,val,COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C/C(=O)O)C1CC(=O)OCCc1ccc(O)c(O)c1 +495293,COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C/C(=O)O)C1CC(=O)OCCc1ccc(O)c(O)c1,605.12787,[M+Cl]-,20.0,val,COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C/C(=O)O)C1CC(=O)OCCc1ccc(O)c(O)c1 +495294,COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C/C(=O)O)C1CC(=O)OCCc1ccc(O)c(O)c1,571.16575,[M+H]+,20.0,val,COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C/C(=O)O)C1CC(=O)OCCc1ccc(O)c(O)c1 +495295,COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C/C(=O)O)C1CC(=O)OCCc1ccc(O)c(O)c1,571.16575,[M+H]+,20.0,val,COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C/C(=O)O)C1CC(=O)OCCc1ccc(O)c(O)c1 +495296,COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C/C(=O)O)C1CC(=O)OCCc1ccc(O)c(O)c1,571.16575,[M+H]+,60.0,val,COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C/C(=O)O)C1CC(=O)OCCc1ccc(O)c(O)c1 +495297,COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C/C(=O)O)C1CC(=O)OCCc1ccc(O)c(O)c1,571.16575,[M+H]+,30.0,val,COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C/C(=O)O)C1CC(=O)OCCc1ccc(O)c(O)c1 +495298,COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C/C(=O)O)C1CC(=O)OCCc1ccc(O)c(O)c1,571.16575,[M+H]+,20.0,val,COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C/C(=O)O)C1CC(=O)OCCc1ccc(O)c(O)c1 +495299,CN(C)c1ccc(C(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)cc1,374.25907,[M+H]+,20.0,val,CN(C)c1ccc(C(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)cc1 +495300,CN(C)c1ccc(C(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)cc1,374.25907,[M+H]+,20.0,val,CN(C)c1ccc(C(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)cc1 +495301,CN(C)c1ccc(C(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)cc1,374.25907,[M+H]+,60.0,val,CN(C)c1ccc(C(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)cc1 +495302,CN(C)c1ccc(C(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)cc1,374.25907,[M+H]+,20.0,val,CN(C)c1ccc(C(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)cc1 +495303,CN(C)c1ccc(C(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)cc1,374.25907,[M+H]+,45.0,val,CN(C)c1ccc(C(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)cc1 +495304,O=C(CCc1ccccc1)N1CCCC2(C1)Nc1cccnc1N=C2NC1CCCC1,416.24559,[M-H]-,20.0,val,O=C(CCc1ccccc1)N1CCCC2(C1)Nc1cccnc1N=C2NC1CCCC1 +495305,O=C(CCc1ccccc1)N1CCCC2(C1)Nc1cccnc1N=C2NC1CCCC1,416.24559,[M-H]-,20.0,val,O=C(CCc1ccccc1)N1CCCC2(C1)Nc1cccnc1N=C2NC1CCCC1 +495306,O=C(CCc1ccccc1)N1CCCC2(C1)Nc1cccnc1N=C2NC1CCCC1,416.24559,[M-H]-,60.0,val,O=C(CCc1ccccc1)N1CCCC2(C1)Nc1cccnc1N=C2NC1CCCC1 +495307,O=C(CCc1ccccc1)N1CCCC2(C1)Nc1cccnc1N=C2NC1CCCC1,416.24559,[M-H]-,30.0,val,O=C(CCc1ccccc1)N1CCCC2(C1)Nc1cccnc1N=C2NC1CCCC1 +495308,O=C(CCc1ccccc1)N1CCCC2(C1)Nc1cccnc1N=C2NC1CCCC1,416.24559,[M-H]-,20.0,val,O=C(CCc1ccccc1)N1CCCC2(C1)Nc1cccnc1N=C2NC1CCCC1 +495309,O=C(CCc1ccccc1)N1CCCC2(C1)Nc1cccnc1N=C2NC1CCCC1,462.25106,[M+FA]-,20.0,val,O=C(CCc1ccccc1)N1CCCC2(C1)Nc1cccnc1N=C2NC1CCCC1 +495310,O=C(CCc1ccccc1)N1CCCC2(C1)Nc1cccnc1N=C2NC1CCCC1,462.25106,[M+FA]-,20.0,val,O=C(CCc1ccccc1)N1CCCC2(C1)Nc1cccnc1N=C2NC1CCCC1 +495311,O=C(CCc1ccccc1)N1CCCC2(C1)Nc1cccnc1N=C2NC1CCCC1,462.25106,[M+FA]-,60.0,val,O=C(CCc1ccccc1)N1CCCC2(C1)Nc1cccnc1N=C2NC1CCCC1 +495312,O=C(CCc1ccccc1)N1CCCC2(C1)Nc1cccnc1N=C2NC1CCCC1,462.25106,[M+FA]-,15.0,val,O=C(CCc1ccccc1)N1CCCC2(C1)Nc1cccnc1N=C2NC1CCCC1 +495313,O=C(CCc1ccccc1)N1CCCC2(C1)Nc1cccnc1N=C2NC1CCCC1,462.25106,[M+FA]-,20.0,val,O=C(CCc1ccccc1)N1CCCC2(C1)Nc1cccnc1N=C2NC1CCCC1 +495314,O=C(CCc1ccccc1)N1CCCC2(C1)Nc1cccnc1N=C2NC1CCCC1,418.26014,[M+H]+,20.0,val,O=C(CCc1ccccc1)N1CCCC2(C1)Nc1cccnc1N=C2NC1CCCC1 +495315,O=C(CCc1ccccc1)N1CCCC2(C1)Nc1cccnc1N=C2NC1CCCC1,418.26014,[M+H]+,20.0,val,O=C(CCc1ccccc1)N1CCCC2(C1)Nc1cccnc1N=C2NC1CCCC1 +495316,O=C(CCc1ccccc1)N1CCCC2(C1)Nc1cccnc1N=C2NC1CCCC1,418.26014,[M+H]+,45.0,val,O=C(CCc1ccccc1)N1CCCC2(C1)Nc1cccnc1N=C2NC1CCCC1 +495317,O=C(CCc1ccccc1)N1CCCC2(C1)Nc1cccnc1N=C2NC1CCCC1,418.26014,[M+H]+,60.0,val,O=C(CCc1ccccc1)N1CCCC2(C1)Nc1cccnc1N=C2NC1CCCC1 +495318,O=C(CCc1ccccc1)N1CCCC2(C1)Nc1cccnc1N=C2NC1CCCC1,418.26014,[M+H]+,20.0,val,O=C(CCc1ccccc1)N1CCCC2(C1)Nc1cccnc1N=C2NC1CCCC1 +495319,O=C(CCc1ccccc1)N1CCCC2(C1)Nc1cccnc1N=C2NC1CCCC1,418.26014,[M+H]+,60.0,val,O=C(CCc1ccccc1)N1CCCC2(C1)Nc1cccnc1N=C2NC1CCCC1 +495320,O=C(CCc1ccccc1)N1CCCC2(C1)Nc1cccnc1N=C2NC1CCCC1,418.26014,[M+H]+,45.0,val,O=C(CCc1ccccc1)N1CCCC2(C1)Nc1cccnc1N=C2NC1CCCC1 +495321,O=C(CCc1ccccc1)N1CCCC2(C1)Nc1cccnc1N=C2NC1CCCC1,418.26014,[M+H]+,20.0,val,O=C(CCc1ccccc1)N1CCCC2(C1)Nc1cccnc1N=C2NC1CCCC1 +495322,Cc1cccc(CCNC(=S)Nc2ccc3nc(N4CCN(C)CC4)cc(C)c3c2)c1,432.22274,[M-H]-,20.0,val,Cc1cccc(CCNC(=S)Nc2ccc3nc(N4CCN(C)CC4)cc(C)c3c2)c1 +495323,Cc1cccc(CCNC(=S)Nc2ccc3nc(N4CCN(C)CC4)cc(C)c3c2)c1,432.22274,[M-H]-,20.0,val,Cc1cccc(CCNC(=S)Nc2ccc3nc(N4CCN(C)CC4)cc(C)c3c2)c1 +495324,Cc1cccc(CCNC(=S)Nc2ccc3nc(N4CCN(C)CC4)cc(C)c3c2)c1,432.22274,[M-H]-,60.0,val,Cc1cccc(CCNC(=S)Nc2ccc3nc(N4CCN(C)CC4)cc(C)c3c2)c1 +495325,Cc1cccc(CCNC(=S)Nc2ccc3nc(N4CCN(C)CC4)cc(C)c3c2)c1,432.22274,[M-H]-,30.0,val,Cc1cccc(CCNC(=S)Nc2ccc3nc(N4CCN(C)CC4)cc(C)c3c2)c1 +495326,Cc1cccc(CCNC(=S)Nc2ccc3nc(N4CCN(C)CC4)cc(C)c3c2)c1,432.22274,[M-H]-,20.0,val,Cc1cccc(CCNC(=S)Nc2ccc3nc(N4CCN(C)CC4)cc(C)c3c2)c1 +495327,Cc1cccc(CCNC(=S)Nc2ccc3nc(N4CCN(C)CC4)cc(C)c3c2)c1,432.22274,[M-H]-,60.0,val,Cc1cccc(CCNC(=S)Nc2ccc3nc(N4CCN(C)CC4)cc(C)c3c2)c1 +495328,Cc1cccc(CCNC(=S)Nc2ccc3nc(N4CCN(C)CC4)cc(C)c3c2)c1,432.22274,[M-H]-,20.0,val,Cc1cccc(CCNC(=S)Nc2ccc3nc(N4CCN(C)CC4)cc(C)c3c2)c1 +495329,Cc1cccc(CCNC(=S)Nc2ccc3nc(N4CCN(C)CC4)cc(C)c3c2)c1,432.22274,[M-H]-,30.0,val,Cc1cccc(CCNC(=S)Nc2ccc3nc(N4CCN(C)CC4)cc(C)c3c2)c1 +495330,Cc1cccc(CCNC(=S)Nc2ccc3nc(N4CCN(C)CC4)cc(C)c3c2)c1,468.19942,[M+Cl]-,20.0,val,Cc1cccc(CCNC(=S)Nc2ccc3nc(N4CCN(C)CC4)cc(C)c3c2)c1 +495331,Cc1cccc(CCNC(=S)Nc2ccc3nc(N4CCN(C)CC4)cc(C)c3c2)c1,468.19942,[M+Cl]-,20.0,val,Cc1cccc(CCNC(=S)Nc2ccc3nc(N4CCN(C)CC4)cc(C)c3c2)c1 +495332,Cc1cccc(CCNC(=S)Nc2ccc3nc(N4CCN(C)CC4)cc(C)c3c2)c1,468.19942,[M+Cl]-,60.0,val,Cc1cccc(CCNC(=S)Nc2ccc3nc(N4CCN(C)CC4)cc(C)c3c2)c1 +495333,Cc1cccc(CCNC(=S)Nc2ccc3nc(N4CCN(C)CC4)cc(C)c3c2)c1,468.19942,[M+Cl]-,15.0,val,Cc1cccc(CCNC(=S)Nc2ccc3nc(N4CCN(C)CC4)cc(C)c3c2)c1 +495334,Cc1cccc(CCNC(=S)Nc2ccc3nc(N4CCN(C)CC4)cc(C)c3c2)c1,468.19942,[M+Cl]-,20.0,val,Cc1cccc(CCNC(=S)Nc2ccc3nc(N4CCN(C)CC4)cc(C)c3c2)c1 +495335,Cc1cccc(CCNC(=S)Nc2ccc3nc(N4CCN(C)CC4)cc(C)c3c2)c1,468.19942,[M+Cl]-,15.0,val,Cc1cccc(CCNC(=S)Nc2ccc3nc(N4CCN(C)CC4)cc(C)c3c2)c1 +495336,Cc1cccc(CCNC(=S)Nc2ccc3nc(N4CCN(C)CC4)cc(C)c3c2)c1,468.19942,[M+Cl]-,20.0,val,Cc1cccc(CCNC(=S)Nc2ccc3nc(N4CCN(C)CC4)cc(C)c3c2)c1 +495337,Cc1cccc(CCNC(=S)Nc2ccc3nc(N4CCN(C)CC4)cc(C)c3c2)c1,468.19942,[M+Cl]-,60.0,val,Cc1cccc(CCNC(=S)Nc2ccc3nc(N4CCN(C)CC4)cc(C)c3c2)c1 +495338,Cc1cccc(CCNC(=S)Nc2ccc3nc(N4CCN(C)CC4)cc(C)c3c2)c1,478.22822,[M+FA]-,20.0,val,Cc1cccc(CCNC(=S)Nc2ccc3nc(N4CCN(C)CC4)cc(C)c3c2)c1 +495339,Cc1cccc(CCNC(=S)Nc2ccc3nc(N4CCN(C)CC4)cc(C)c3c2)c1,478.22822,[M+FA]-,20.0,val,Cc1cccc(CCNC(=S)Nc2ccc3nc(N4CCN(C)CC4)cc(C)c3c2)c1 +495340,Cc1cccc(CCNC(=S)Nc2ccc3nc(N4CCN(C)CC4)cc(C)c3c2)c1,478.22822,[M+FA]-,60.0,val,Cc1cccc(CCNC(=S)Nc2ccc3nc(N4CCN(C)CC4)cc(C)c3c2)c1 +495341,Cc1cccc(CCNC(=S)Nc2ccc3nc(N4CCN(C)CC4)cc(C)c3c2)c1,478.22822,[M+FA]-,15.0,val,Cc1cccc(CCNC(=S)Nc2ccc3nc(N4CCN(C)CC4)cc(C)c3c2)c1 +495342,Cc1cccc(CCNC(=S)Nc2ccc3nc(N4CCN(C)CC4)cc(C)c3c2)c1,478.22822,[M+FA]-,20.0,val,Cc1cccc(CCNC(=S)Nc2ccc3nc(N4CCN(C)CC4)cc(C)c3c2)c1 +495343,Cc1cccc(CCNC(=S)Nc2ccc3nc(N4CCN(C)CC4)cc(C)c3c2)c1,478.22822,[M+FA]-,15.0,val,Cc1cccc(CCNC(=S)Nc2ccc3nc(N4CCN(C)CC4)cc(C)c3c2)c1 +495344,Cc1cccc(CCNC(=S)Nc2ccc3nc(N4CCN(C)CC4)cc(C)c3c2)c1,478.22822,[M+FA]-,20.0,val,Cc1cccc(CCNC(=S)Nc2ccc3nc(N4CCN(C)CC4)cc(C)c3c2)c1 +495345,Cc1cccc(CCNC(=S)Nc2ccc3nc(N4CCN(C)CC4)cc(C)c3c2)c1,478.22822,[M+FA]-,60.0,val,Cc1cccc(CCNC(=S)Nc2ccc3nc(N4CCN(C)CC4)cc(C)c3c2)c1 +495346,Cc1cccc(CCNC(=S)Nc2ccc3nc(N4CCN(C)CC4)cc(C)c3c2)c1,434.23729,[M+H]+,20.0,val,Cc1cccc(CCNC(=S)Nc2ccc3nc(N4CCN(C)CC4)cc(C)c3c2)c1 +495347,Cc1cccc(CCNC(=S)Nc2ccc3nc(N4CCN(C)CC4)cc(C)c3c2)c1,434.23729,[M+H]+,20.0,val,Cc1cccc(CCNC(=S)Nc2ccc3nc(N4CCN(C)CC4)cc(C)c3c2)c1 +495348,Cc1cccc(CCNC(=S)Nc2ccc3nc(N4CCN(C)CC4)cc(C)c3c2)c1,434.23729,[M+H]+,60.0,val,Cc1cccc(CCNC(=S)Nc2ccc3nc(N4CCN(C)CC4)cc(C)c3c2)c1 +495349,Cc1cccc(CCNC(=S)Nc2ccc3nc(N4CCN(C)CC4)cc(C)c3c2)c1,434.23729,[M+H]+,30.0,val,Cc1cccc(CCNC(=S)Nc2ccc3nc(N4CCN(C)CC4)cc(C)c3c2)c1 +495350,Cc1cccc(CCNC(=S)Nc2ccc3nc(N4CCN(C)CC4)cc(C)c3c2)c1,434.23729,[M+H]+,20.0,val,Cc1cccc(CCNC(=S)Nc2ccc3nc(N4CCN(C)CC4)cc(C)c3c2)c1 +495351,Cc1cccc(CCNC(=S)Nc2ccc3nc(N4CCN(C)CC4)cc(C)c3c2)c1,434.23729,[M+H]+,60.0,val,Cc1cccc(CCNC(=S)Nc2ccc3nc(N4CCN(C)CC4)cc(C)c3c2)c1 +495352,Cc1cccc(CCNC(=S)Nc2ccc3nc(N4CCN(C)CC4)cc(C)c3c2)c1,434.23729,[M+H]+,30.0,val,Cc1cccc(CCNC(=S)Nc2ccc3nc(N4CCN(C)CC4)cc(C)c3c2)c1 +495353,Cc1cccc(CCNC(=S)Nc2ccc3nc(N4CCN(C)CC4)cc(C)c3c2)c1,434.23729,[M+H]+,20.0,val,Cc1cccc(CCNC(=S)Nc2ccc3nc(N4CCN(C)CC4)cc(C)c3c2)c1 +495354,C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)NCC(=O)O)CC[C@@]1(C)c1cc(O)ccc1,423.22893,[M-H]-,20.0,val,C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)NCC(=O)O)CC[C@@]1(C)c1cccc(O)c1 +495355,C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)NCC(=O)O)CC[C@@]1(C)c1cc(O)ccc1,423.22893,[M-H]-,20.0,val,C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)NCC(=O)O)CC[C@@]1(C)c1cccc(O)c1 +495356,C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)NCC(=O)O)CC[C@@]1(C)c1cc(O)ccc1,423.22893,[M-H]-,60.0,val,C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)NCC(=O)O)CC[C@@]1(C)c1cccc(O)c1 +495357,C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)NCC(=O)O)CC[C@@]1(C)c1cc(O)ccc1,423.22893,[M-H]-,20.0,val,C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)NCC(=O)O)CC[C@@]1(C)c1cccc(O)c1 +495358,C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)NCC(=O)O)CC[C@@]1(C)c1cc(O)ccc1,423.22893,[M-H]-,45.0,val,C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)NCC(=O)O)CC[C@@]1(C)c1cccc(O)c1 +495359,C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)NCC(=O)O)CC[C@@]1(C)c1cc(O)ccc1,425.24348,[M+H]+,20.0,val,C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)NCC(=O)O)CC[C@@]1(C)c1cccc(O)c1 +495360,C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)NCC(=O)O)CC[C@@]1(C)c1cc(O)ccc1,425.24348,[M+H]+,20.0,val,C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)NCC(=O)O)CC[C@@]1(C)c1cccc(O)c1 +495361,C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)NCC(=O)O)CC[C@@]1(C)c1cc(O)ccc1,425.24348,[M+H]+,60.0,val,C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)NCC(=O)O)CC[C@@]1(C)c1cccc(O)c1 +495362,C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)NCC(=O)O)CC[C@@]1(C)c1cc(O)ccc1,425.24348,[M+H]+,20.0,val,C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)NCC(=O)O)CC[C@@]1(C)c1cccc(O)c1 +495363,C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)NCC(=O)O)CC[C@@]1(C)c1cc(O)ccc1,425.24348,[M+H]+,45.0,val,C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)NCC(=O)O)CC[C@@]1(C)c1cccc(O)c1 +495364,C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)NCC(=O)O)CC[C@@]1(C)c1cc(O)ccc1,423.22893,[M-H]-,20.0,val,C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)NCC(=O)O)CC[C@@]1(C)c1cccc(O)c1 +495365,C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)NCC(=O)O)CC[C@@]1(C)c1cc(O)ccc1,423.22893,[M-H]-,20.0,val,C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)NCC(=O)O)CC[C@@]1(C)c1cccc(O)c1 +495366,C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)NCC(=O)O)CC[C@@]1(C)c1cc(O)ccc1,423.22893,[M-H]-,60.0,val,C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)NCC(=O)O)CC[C@@]1(C)c1cccc(O)c1 +495367,C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)NCC(=O)O)CC[C@@]1(C)c1cc(O)ccc1,423.22893,[M-H]-,20.0,val,C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)NCC(=O)O)CC[C@@]1(C)c1cccc(O)c1 +495368,C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)NCC(=O)O)CC[C@@]1(C)c1cc(O)ccc1,423.22893,[M-H]-,45.0,val,C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)NCC(=O)O)CC[C@@]1(C)c1cccc(O)c1 +495369,C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)NCC(=O)O)CC[C@@]1(C)c1cc(O)ccc1,423.22893,[M-H]-,60.0,val,C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)NCC(=O)O)CC[C@@]1(C)c1cccc(O)c1 +495370,C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)NCC(=O)O)CC[C@@]1(C)c1cc(O)ccc1,423.22893,[M-H]-,20.0,val,C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)NCC(=O)O)CC[C@@]1(C)c1cccc(O)c1 +495371,C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)NCC(=O)O)CC[C@@]1(C)c1cc(O)ccc1,423.22893,[M-H]-,45.0,val,C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)NCC(=O)O)CC[C@@]1(C)c1cccc(O)c1 +495372,C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)NCC(=O)O)CC[C@@]1(C)c1cc(O)ccc1,425.24348,[M+H]+,20.0,val,C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)NCC(=O)O)CC[C@@]1(C)c1cccc(O)c1 +495373,C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)NCC(=O)O)CC[C@@]1(C)c1cc(O)ccc1,425.24348,[M+H]+,20.0,val,C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)NCC(=O)O)CC[C@@]1(C)c1cccc(O)c1 +495374,C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)NCC(=O)O)CC[C@@]1(C)c1cc(O)ccc1,425.24348,[M+H]+,60.0,val,C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)NCC(=O)O)CC[C@@]1(C)c1cccc(O)c1 +495375,C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)NCC(=O)O)CC[C@@]1(C)c1cc(O)ccc1,425.24348,[M+H]+,30.0,val,C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)NCC(=O)O)CC[C@@]1(C)c1cccc(O)c1 +495376,C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)NCC(=O)O)CC[C@@]1(C)c1cc(O)ccc1,425.24348,[M+H]+,20.0,val,C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)NCC(=O)O)CC[C@@]1(C)c1cccc(O)c1 +495377,C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)NCC(=O)O)CC[C@@]1(C)c1cc(O)ccc1,425.24348,[M+H]+,60.0,val,C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)NCC(=O)O)CC[C@@]1(C)c1cccc(O)c1 +495378,C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)NCC(=O)O)CC[C@@]1(C)c1cc(O)ccc1,425.24348,[M+H]+,30.0,val,C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)NCC(=O)O)CC[C@@]1(C)c1cccc(O)c1 +495379,C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)NCC(=O)O)CC[C@@]1(C)c1cc(O)ccc1,425.24348,[M+H]+,20.0,val,C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)NCC(=O)O)CC[C@@]1(C)c1cccc(O)c1 +495380,CC1CN(CC(Cc2ccccc2)C(=O)NCC(=O)O)CC[C@]1(C)c1cc(O)ccc1,423.22893,[M-H]-,20.0,val,CC1CN(CC(Cc2ccccc2)C(=O)NCC(=O)O)CC[C@]1(C)c1cccc(O)c1 +495381,CC1CN(CC(Cc2ccccc2)C(=O)NCC(=O)O)CC[C@]1(C)c1cc(O)ccc1,423.22893,[M-H]-,20.0,val,CC1CN(CC(Cc2ccccc2)C(=O)NCC(=O)O)CC[C@]1(C)c1cccc(O)c1 +495382,CC1CN(CC(Cc2ccccc2)C(=O)NCC(=O)O)CC[C@]1(C)c1cc(O)ccc1,423.22893,[M-H]-,60.0,val,CC1CN(CC(Cc2ccccc2)C(=O)NCC(=O)O)CC[C@]1(C)c1cccc(O)c1 +495383,CC1CN(CC(Cc2ccccc2)C(=O)NCC(=O)O)CC[C@]1(C)c1cc(O)ccc1,423.22893,[M-H]-,20.0,val,CC1CN(CC(Cc2ccccc2)C(=O)NCC(=O)O)CC[C@]1(C)c1cccc(O)c1 +495384,CC1CN(CC(Cc2ccccc2)C(=O)NCC(=O)O)CC[C@]1(C)c1cc(O)ccc1,423.22893,[M-H]-,45.0,val,CC1CN(CC(Cc2ccccc2)C(=O)NCC(=O)O)CC[C@]1(C)c1cccc(O)c1 +495385,CC1CN(CC(Cc2ccccc2)C(=O)NCC(=O)O)CC[C@]1(C)c1cc(O)ccc1,423.22893,[M-H]-,60.0,val,CC1CN(CC(Cc2ccccc2)C(=O)NCC(=O)O)CC[C@]1(C)c1cccc(O)c1 +495386,CC1CN(CC(Cc2ccccc2)C(=O)NCC(=O)O)CC[C@]1(C)c1cc(O)ccc1,423.22893,[M-H]-,20.0,val,CC1CN(CC(Cc2ccccc2)C(=O)NCC(=O)O)CC[C@]1(C)c1cccc(O)c1 +495387,CC1CN(CC(Cc2ccccc2)C(=O)NCC(=O)O)CC[C@]1(C)c1cc(O)ccc1,423.22893,[M-H]-,45.0,val,CC1CN(CC(Cc2ccccc2)C(=O)NCC(=O)O)CC[C@]1(C)c1cccc(O)c1 +495388,CC1CN(CC(Cc2ccccc2)C(=O)NCC(=O)O)CC[C@]1(C)c1cc(O)ccc1,425.24348,[M+H]+,20.0,val,CC1CN(CC(Cc2ccccc2)C(=O)NCC(=O)O)CC[C@]1(C)c1cccc(O)c1 +495389,CC1CN(CC(Cc2ccccc2)C(=O)NCC(=O)O)CC[C@]1(C)c1cc(O)ccc1,425.24348,[M+H]+,20.0,val,CC1CN(CC(Cc2ccccc2)C(=O)NCC(=O)O)CC[C@]1(C)c1cccc(O)c1 +495390,CC1CN(CC(Cc2ccccc2)C(=O)NCC(=O)O)CC[C@]1(C)c1cc(O)ccc1,425.24348,[M+H]+,30.0,val,CC1CN(CC(Cc2ccccc2)C(=O)NCC(=O)O)CC[C@]1(C)c1cccc(O)c1 +495391,CC1CN(CC(Cc2ccccc2)C(=O)NCC(=O)O)CC[C@]1(C)c1cc(O)ccc1,425.24348,[M+H]+,60.0,val,CC1CN(CC(Cc2ccccc2)C(=O)NCC(=O)O)CC[C@]1(C)c1cccc(O)c1 +495392,CC1CN(CC(Cc2ccccc2)C(=O)NCC(=O)O)CC[C@]1(C)c1cc(O)ccc1,425.24348,[M+H]+,20.0,val,CC1CN(CC(Cc2ccccc2)C(=O)NCC(=O)O)CC[C@]1(C)c1cccc(O)c1 +495393,CC1CN(CC(Cc2ccccc2)C(=O)NCC(=O)O)CC[C@]1(C)c1cc(O)ccc1,425.24348,[M+H]+,45.0,val,CC1CN(CC(Cc2ccccc2)C(=O)NCC(=O)O)CC[C@]1(C)c1cccc(O)c1 +495394,CC1CN(CC(Cc2ccccc2)C(=O)NCC(=O)O)CC[C@]1(C)c1cc(O)ccc1,425.24348,[M+H]+,60.0,val,CC1CN(CC(Cc2ccccc2)C(=O)NCC(=O)O)CC[C@]1(C)c1cccc(O)c1 +495395,CC1CN(CC(Cc2ccccc2)C(=O)NCC(=O)O)CC[C@]1(C)c1cc(O)ccc1,425.24348,[M+H]+,20.0,val,CC1CN(CC(Cc2ccccc2)C(=O)NCC(=O)O)CC[C@]1(C)c1cccc(O)c1 +495396,COC(=O)CCCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1,423.22893,[M-H]-,20.0,val,COC(=O)CCCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1 +495397,COC(=O)CCCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1,423.22893,[M-H]-,20.0,val,COC(=O)CCCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1 +495398,COC(=O)CCCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1,423.22893,[M-H]-,60.0,val,COC(=O)CCCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1 +495399,COC(=O)CCCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1,423.22893,[M-H]-,15.0,val,COC(=O)CCCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1 +495400,COC(=O)CCCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1,423.22893,[M-H]-,20.0,val,COC(=O)CCCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1 +495401,COC(=O)CCCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1,469.23441,[M+FA]-,20.0,val,COC(=O)CCCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1 +495402,COC(=O)CCCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1,469.23441,[M+FA]-,20.0,val,COC(=O)CCCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1 +495403,COC(=O)CCCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1,469.23441,[M+FA]-,60.0,val,COC(=O)CCCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1 +495404,COC(=O)CCCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1,469.23441,[M+FA]-,15.0,val,COC(=O)CCCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1 +495405,COC(=O)CCCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1,469.23441,[M+FA]-,20.0,val,COC(=O)CCCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1 +495406,COC(=O)CCCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1,425.24348,[M+H]+,20.0,val,COC(=O)CCCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1 +495407,COC(=O)CCCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1,425.24348,[M+H]+,20.0,val,COC(=O)CCCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1 +495408,COC(=O)CCCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1,425.24348,[M+H]+,60.0,val,COC(=O)CCCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1 +495409,COC(=O)CCCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1,425.24348,[M+H]+,15.0,val,COC(=O)CCCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1 +495410,COC(=O)CCCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1,425.24348,[M+H]+,20.0,val,COC(=O)CCCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1 +495411,COC(=O)CCCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1,425.24348,[M+H]+,60.0,val,COC(=O)CCCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1 +495412,COC(=O)CCCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1,425.24348,[M+H]+,15.0,val,COC(=O)CCCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1 +495413,COC(=O)CCCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1,425.24348,[M+H]+,20.0,val,COC(=O)CCCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1 +495414,CC(C)(C)CC(C)(C)c1ccc(OCC(=O)NNC(=O)C2COc3ccccc3O2)cc1,439.22385,[M-H]-,20.0,val,CC(C)(C)CC(C)(C)c1ccc(OCC(=O)NNC(=O)C2COc3ccccc3O2)cc1 +495415,CC(C)(C)CC(C)(C)c1ccc(OCC(=O)NNC(=O)C2COc3ccccc3O2)cc1,439.22385,[M-H]-,20.0,val,CC(C)(C)CC(C)(C)c1ccc(OCC(=O)NNC(=O)C2COc3ccccc3O2)cc1 +495416,CC(C)(C)CC(C)(C)c1ccc(OCC(=O)NNC(=O)C2COc3ccccc3O2)cc1,439.22385,[M-H]-,60.0,val,CC(C)(C)CC(C)(C)c1ccc(OCC(=O)NNC(=O)C2COc3ccccc3O2)cc1 +495417,CC(C)(C)CC(C)(C)c1ccc(OCC(=O)NNC(=O)C2COc3ccccc3O2)cc1,439.22385,[M-H]-,45.0,val,CC(C)(C)CC(C)(C)c1ccc(OCC(=O)NNC(=O)C2COc3ccccc3O2)cc1 +495418,CC(C)(C)CC(C)(C)c1ccc(OCC(=O)NNC(=O)C2COc3ccccc3O2)cc1,441.2384,[M+H]+,20.0,val,CC(C)(C)CC(C)(C)c1ccc(OCC(=O)NNC(=O)C2COc3ccccc3O2)cc1 +495419,CC(C)(C)CC(C)(C)c1ccc(OCC(=O)NNC(=O)C2COc3ccccc3O2)cc1,441.2384,[M+H]+,20.0,val,CC(C)(C)CC(C)(C)c1ccc(OCC(=O)NNC(=O)C2COc3ccccc3O2)cc1 +495420,CC(C)(C)CC(C)(C)c1ccc(OCC(=O)NNC(=O)C2COc3ccccc3O2)cc1,441.2384,[M+H]+,15.0,val,CC(C)(C)CC(C)(C)c1ccc(OCC(=O)NNC(=O)C2COc3ccccc3O2)cc1 +495421,CC(C)(C)CC(C)(C)c1ccc(OCC(=O)NNC(=O)C2COc3ccccc3O2)cc1,441.2384,[M+H]+,20.0,val,CC(C)(C)CC(C)(C)c1ccc(OCC(=O)NNC(=O)C2COc3ccccc3O2)cc1 +495422,CC(C)(C)CC(C)(C)c1ccc(OCC(=O)NNC(=O)C2COc3ccccc3O2)cc1,441.2384,[M+H]+,20.0,val,CC(C)(C)CC(C)(C)c1ccc(OCC(=O)NNC(=O)C2COc3ccccc3O2)cc1 +495423,COc1cccc(OCC(=O)Nc2ccc3c(c2)N(CCC(C)C)C(=O)C(C)(C)CO3)c1,439.22385,[M-H]-,20.0,val,COc1cccc(OCC(=O)Nc2ccc3c(c2)N(CCC(C)C)C(=O)C(C)(C)CO3)c1 +495424,COc1cccc(OCC(=O)Nc2ccc3c(c2)N(CCC(C)C)C(=O)C(C)(C)CO3)c1,439.22385,[M-H]-,20.0,val,COc1cccc(OCC(=O)Nc2ccc3c(c2)N(CCC(C)C)C(=O)C(C)(C)CO3)c1 +495425,COc1cccc(OCC(=O)Nc2ccc3c(c2)N(CCC(C)C)C(=O)C(C)(C)CO3)c1,439.22385,[M-H]-,60.0,val,COc1cccc(OCC(=O)Nc2ccc3c(c2)N(CCC(C)C)C(=O)C(C)(C)CO3)c1 +495426,COc1cccc(OCC(=O)Nc2ccc3c(c2)N(CCC(C)C)C(=O)C(C)(C)CO3)c1,439.22385,[M-H]-,30.0,val,COc1cccc(OCC(=O)Nc2ccc3c(c2)N(CCC(C)C)C(=O)C(C)(C)CO3)c1 +495427,COc1cccc(OCC(=O)Nc2ccc3c(c2)N(CCC(C)C)C(=O)C(C)(C)CO3)c1,439.22385,[M-H]-,20.0,val,COc1cccc(OCC(=O)Nc2ccc3c(c2)N(CCC(C)C)C(=O)C(C)(C)CO3)c1 +495428,COc1cccc(OCC(=O)Nc2ccc3c(c2)N(CCC(C)C)C(=O)C(C)(C)CO3)c1,485.22932,[M+FA]-,20.0,val,COc1cccc(OCC(=O)Nc2ccc3c(c2)N(CCC(C)C)C(=O)C(C)(C)CO3)c1 +495429,COc1cccc(OCC(=O)Nc2ccc3c(c2)N(CCC(C)C)C(=O)C(C)(C)CO3)c1,485.22932,[M+FA]-,20.0,val,COc1cccc(OCC(=O)Nc2ccc3c(c2)N(CCC(C)C)C(=O)C(C)(C)CO3)c1 +495430,COc1cccc(OCC(=O)Nc2ccc3c(c2)N(CCC(C)C)C(=O)C(C)(C)CO3)c1,485.22932,[M+FA]-,60.0,val,COc1cccc(OCC(=O)Nc2ccc3c(c2)N(CCC(C)C)C(=O)C(C)(C)CO3)c1 +495431,COc1cccc(OCC(=O)Nc2ccc3c(c2)N(CCC(C)C)C(=O)C(C)(C)CO3)c1,485.22932,[M+FA]-,15.0,val,COc1cccc(OCC(=O)Nc2ccc3c(c2)N(CCC(C)C)C(=O)C(C)(C)CO3)c1 +495432,COc1cccc(OCC(=O)Nc2ccc3c(c2)N(CCC(C)C)C(=O)C(C)(C)CO3)c1,485.22932,[M+FA]-,20.0,val,COc1cccc(OCC(=O)Nc2ccc3c(c2)N(CCC(C)C)C(=O)C(C)(C)CO3)c1 +495433,CCOc1ccc(CCNC(=O)C2CCCN2C(=O)OCc2ccccc2)cc1OCC,485.22932,[M+FA]-,60.0,val,CCOc1ccc(CCNC(=O)C2CCCN2C(=O)OCc2ccccc2)cc1OCC +495434,CCOc1ccc(CCNC(=O)C2CCCN2C(=O)OCc2ccccc2)cc1OCC,485.22932,[M+FA]-,15.0,val,CCOc1ccc(CCNC(=O)C2CCCN2C(=O)OCc2ccccc2)cc1OCC +495435,CCOc1ccc(CCNC(=O)C2CCCN2C(=O)OCc2ccccc2)cc1OCC,485.22932,[M+FA]-,20.0,val,CCOc1ccc(CCNC(=O)C2CCCN2C(=O)OCc2ccccc2)cc1OCC +495436,CCOc1ccc(CCNC(=O)C2CCCN2C(=O)OCc2ccccc2)cc1OCC,441.2384,[M+H]+,20.0,val,CCOc1ccc(CCNC(=O)C2CCCN2C(=O)OCc2ccccc2)cc1OCC +495437,CCOc1ccc(CCNC(=O)C2CCCN2C(=O)OCc2ccccc2)cc1OCC,441.2384,[M+H]+,20.0,val,CCOc1ccc(CCNC(=O)C2CCCN2C(=O)OCc2ccccc2)cc1OCC +495438,CCOc1ccc(CCNC(=O)C2CCCN2C(=O)OCc2ccccc2)cc1OCC,441.2384,[M+H]+,15.0,val,CCOc1ccc(CCNC(=O)C2CCCN2C(=O)OCc2ccccc2)cc1OCC +495439,CCOc1ccc(CCNC(=O)C2CCCN2C(=O)OCc2ccccc2)cc1OCC,441.2384,[M+H]+,60.0,val,CCOc1ccc(CCNC(=O)C2CCCN2C(=O)OCc2ccccc2)cc1OCC +495440,CCOc1ccc(CCNC(=O)C2CCCN2C(=O)OCc2ccccc2)cc1OCC,441.2384,[M+H]+,30.0,val,CCOc1ccc(CCNC(=O)C2CCCN2C(=O)OCc2ccccc2)cc1OCC +495441,CCOc1ccc(CCNC(=O)C2CCCN2C(=O)OCc2ccccc2)cc1OCC,441.2384,[M+H]+,20.0,val,CCOc1ccc(CCNC(=O)C2CCCN2C(=O)OCc2ccccc2)cc1OCC +495442,CCOc1ccc(CCNC(=O)C2CCCN2C(=O)OCc2ccccc2)cc1OCC,441.2384,[M+H]+,20.0,val,CCOc1ccc(CCNC(=O)C2CCCN2C(=O)OCc2ccccc2)cc1OCC +495443,CCOc1ccc(CCNC(=O)C2CCCN2C(=O)OCc2ccccc2)cc1OCC,441.2384,[M+H]+,60.0,val,CCOc1ccc(CCNC(=O)C2CCCN2C(=O)OCc2ccccc2)cc1OCC +495444,CCN(CC)C(=O)C1CCC(=O)N(c2ccc(OC)cc2)C1c1ccc(OC)c(OC)c1,441.2384,[M+H]+,20.0,val,CCN(CC)C(=O)C1CCC(=O)N(c2ccc(OC)cc2)C1c1ccc(OC)c(OC)c1 +495445,CCN(CC)C(=O)C1CCC(=O)N(c2ccc(OC)cc2)C1c1ccc(OC)c(OC)c1,441.2384,[M+H]+,20.0,val,CCN(CC)C(=O)C1CCC(=O)N(c2ccc(OC)cc2)C1c1ccc(OC)c(OC)c1 +495446,CCN(CC)C(=O)C1CCC(=O)N(c2ccc(OC)cc2)C1c1ccc(OC)c(OC)c1,441.2384,[M+H]+,60.0,val,CCN(CC)C(=O)C1CCC(=O)N(c2ccc(OC)cc2)C1c1ccc(OC)c(OC)c1 +495447,CCN(CC)C(=O)C1CCC(=O)N(c2ccc(OC)cc2)C1c1ccc(OC)c(OC)c1,441.2384,[M+H]+,30.0,val,CCN(CC)C(=O)C1CCC(=O)N(c2ccc(OC)cc2)C1c1ccc(OC)c(OC)c1 +495448,CCN(CC)C(=O)C1CCC(=O)N(c2ccc(OC)cc2)C1c1ccc(OC)c(OC)c1,441.2384,[M+H]+,20.0,val,CCN(CC)C(=O)C1CCC(=O)N(c2ccc(OC)cc2)C1c1ccc(OC)c(OC)c1 +495449,COc1cccc(OCC(=O)Nc2ccc3c(c2)N(CCC(C)C)C(=O)C(C)(C)CO3)c1,441.2384,[M+H]+,20.0,val,COc1cccc(OCC(=O)Nc2ccc3c(c2)N(CCC(C)C)C(=O)C(C)(C)CO3)c1 +495450,COc1cccc(OCC(=O)Nc2ccc3c(c2)N(CCC(C)C)C(=O)C(C)(C)CO3)c1,441.2384,[M+H]+,20.0,val,COc1cccc(OCC(=O)Nc2ccc3c(c2)N(CCC(C)C)C(=O)C(C)(C)CO3)c1 +495451,COc1cccc(OCC(=O)Nc2ccc3c(c2)N(CCC(C)C)C(=O)C(C)(C)CO3)c1,441.2384,[M+H]+,60.0,val,COc1cccc(OCC(=O)Nc2ccc3c(c2)N(CCC(C)C)C(=O)C(C)(C)CO3)c1 +495452,COc1cccc(OCC(=O)Nc2ccc3c(c2)N(CCC(C)C)C(=O)C(C)(C)CO3)c1,441.2384,[M+H]+,30.0,val,COc1cccc(OCC(=O)Nc2ccc3c(c2)N(CCC(C)C)C(=O)C(C)(C)CO3)c1 +495453,COc1cccc(OCC(=O)Nc2ccc3c(c2)N(CCC(C)C)C(=O)C(C)(C)CO3)c1,441.2384,[M+H]+,20.0,val,COc1cccc(OCC(=O)Nc2ccc3c(c2)N(CCC(C)C)C(=O)C(C)(C)CO3)c1 +495454,COc1cccc(OCC(=O)Nc2ccc3c(c2)N(CCC(C)C)C(=O)C(C)(C)CO3)c1,441.2384,[M+H]+,30.0,val,COc1cccc(OCC(=O)Nc2ccc3c(c2)N(CCC(C)C)C(=O)C(C)(C)CO3)c1 +495455,COc1cccc(OCC(=O)Nc2ccc3c(c2)N(CCC(C)C)C(=O)C(C)(C)CO3)c1,441.2384,[M+H]+,20.0,val,COc1cccc(OCC(=O)Nc2ccc3c(c2)N(CCC(C)C)C(=O)C(C)(C)CO3)c1 +495456,COc1cccc(OCC(=O)Nc2ccc3c(c2)N(CCC(C)C)C(=O)C(C)(C)CO3)c1,441.2384,[M+H]+,60.0,val,COc1cccc(OCC(=O)Nc2ccc3c(c2)N(CCC(C)C)C(=O)C(C)(C)CO3)c1 +495457,COc1cccc(OCC(=O)Nc2ccc3c(c2)N(CCC(C)C)C(=O)C(C)(C)CO3)c1,463.22034,[M+Na]+,20.0,val,COc1cccc(OCC(=O)Nc2ccc3c(c2)N(CCC(C)C)C(=O)C(C)(C)CO3)c1 +495458,COc1cccc(OCC(=O)Nc2ccc3c(c2)N(CCC(C)C)C(=O)C(C)(C)CO3)c1,463.22034,[M+Na]+,20.0,val,COc1cccc(OCC(=O)Nc2ccc3c(c2)N(CCC(C)C)C(=O)C(C)(C)CO3)c1 +495459,COc1cccc(OCC(=O)Nc2ccc3c(c2)N(CCC(C)C)C(=O)C(C)(C)CO3)c1,463.22034,[M+Na]+,45.0,val,COc1cccc(OCC(=O)Nc2ccc3c(c2)N(CCC(C)C)C(=O)C(C)(C)CO3)c1 +495460,COc1cccc(OCC(=O)Nc2ccc3c(c2)N(CCC(C)C)C(=O)C(C)(C)CO3)c1,463.22034,[M+Na]+,20.0,val,COc1cccc(OCC(=O)Nc2ccc3c(c2)N(CCC(C)C)C(=O)C(C)(C)CO3)c1 +495461,CC(C)=C/C=C\[C@H](C)[C@H]1CC[C@]2(C)C[C@@H]3C(C)=CC(=O)C3/C(CO)=C\C[C@@H]12,351.26825,[M+H-H2O]+,20.0,val,CC(C)=C/C=C\[C@H](C)[C@H]1CC[C@]2(C)C[C@@H]3C(C)=CC(=O)C3/C(CO)=C\C[C@@H]12 +495462,CC(C)=C/C=C\[C@H](C)[C@H]1CC[C@]2(C)C[C@@H]3C(C)=CC(=O)C3/C(CO)=C\C[C@@H]12,351.26825,[M+H-H2O]+,20.0,val,CC(C)=C/C=C\[C@H](C)[C@H]1CC[C@]2(C)C[C@@H]3C(C)=CC(=O)C3/C(CO)=C\C[C@@H]12 +495463,CC(C)=C/C=C\[C@H](C)[C@H]1CC[C@]2(C)C[C@@H]3C(C)=CC(=O)C3/C(CO)=C\C[C@@H]12,351.26825,[M+H-H2O]+,60.0,val,CC(C)=C/C=C\[C@H](C)[C@H]1CC[C@]2(C)C[C@@H]3C(C)=CC(=O)C3/C(CO)=C\C[C@@H]12 +495464,CC(C)=C/C=C\[C@H](C)[C@H]1CC[C@]2(C)C[C@@H]3C(C)=CC(=O)C3/C(CO)=C\C[C@@H]12,351.26825,[M+H-H2O]+,30.0,val,CC(C)=C/C=C\[C@H](C)[C@H]1CC[C@]2(C)C[C@@H]3C(C)=CC(=O)C3/C(CO)=C\C[C@@H]12 +495465,CC(C)=C/C=C\[C@H](C)[C@H]1CC[C@]2(C)C[C@@H]3C(C)=CC(=O)C3/C(CO)=C\C[C@@H]12,351.26825,[M+H-H2O]+,20.0,val,CC(C)=C/C=C\[C@H](C)[C@H]1CC[C@]2(C)C[C@@H]3C(C)=CC(=O)C3/C(CO)=C\C[C@@H]12 +495466,COC1CC(=O)C23C(=O)NC(CC(C)C)C2C(C)C(C)=CC3C=C(C)CCCC1O,400.28463,[M+H-H2O]+,20.0,val,COC1CC(=O)C23C(=O)NC(CC(C)C)C2C(C)C(C)=CC3C=C(C)CCCC1O +495467,COC1CC(=O)C23C(=O)NC(CC(C)C)C2C(C)C(C)=CC3C=C(C)CCCC1O,400.28463,[M+H-H2O]+,20.0,val,COC1CC(=O)C23C(=O)NC(CC(C)C)C2C(C)C(C)=CC3C=C(C)CCCC1O +495468,COC1CC(=O)C23C(=O)NC(CC(C)C)C2C(C)C(C)=CC3C=C(C)CCCC1O,400.28463,[M+H-H2O]+,15.0,val,COC1CC(=O)C23C(=O)NC(CC(C)C)C2C(C)C(C)=CC3C=C(C)CCCC1O +495469,COC1CC(=O)C23C(=O)NC(CC(C)C)C2C(C)C(C)=CC3C=C(C)CCCC1O,400.28463,[M+H-H2O]+,60.0,val,COC1CC(=O)C23C(=O)NC(CC(C)C)C2C(C)C(C)=CC3C=C(C)CCCC1O +495470,COC1CC(=O)C23C(=O)NC(CC(C)C)C2C(C)C(C)=CC3C=C(C)CCCC1O,400.28463,[M+H-H2O]+,30.0,val,COC1CC(=O)C23C(=O)NC(CC(C)C)C2C(C)C(C)=CC3C=C(C)CCCC1O +495471,COC1CC(=O)C23C(=O)NC(CC(C)C)C2C(C)C(C)=CC3C=C(C)CCCC1O,400.28463,[M+H-H2O]+,20.0,val,COC1CC(=O)C23C(=O)NC(CC(C)C)C2C(C)C(C)=CC3C=C(C)CCCC1O +495472,COC1CC(=O)C23C(=O)NC(CC(C)C)C2C(C)C(C)=CC3C=C(C)CCCC1O,400.28463,[M+H-H2O]+,60.0,val,COC1CC(=O)C23C(=O)NC(CC(C)C)C2C(C)C(C)=CC3C=C(C)CCCC1O +495473,COC1CC(=O)C23C(=O)NC(CC(C)C)C2C(C)C(C)=CC3C=C(C)CCCC1O,400.28463,[M+H-H2O]+,20.0,val,COC1CC(=O)C23C(=O)NC(CC(C)C)C2C(C)C(C)=CC3C=C(C)CCCC1O +495474,COC1CC(=O)C23C(=O)NC(CC(C)C)C2C(C)C(C)=CC3C=C(C)CCCC1O,440.27713,[M+Na]+,20.0,val,COC1CC(=O)C23C(=O)NC(CC(C)C)C2C(C)C(C)=CC3C=C(C)CCCC1O +495475,COC1CC(=O)C23C(=O)NC(CC(C)C)C2C(C)C(C)=CC3C=C(C)CCCC1O,440.27713,[M+Na]+,20.0,val,COC1CC(=O)C23C(=O)NC(CC(C)C)C2C(C)C(C)=CC3C=C(C)CCCC1O +495476,CC(C)CCCCCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O,402.30137,[M-H]-,20.0,val,CC(C)CCCCCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O +495477,CC(C)CCCCCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O,402.30137,[M-H]-,20.0,val,CC(C)CCCCCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O +495478,CC(C)CCCCCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O,402.30137,[M-H]-,60.0,val,CC(C)CCCCCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O +495479,CC(C)CCCCCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O,402.30137,[M-H]-,20.0,val,CC(C)CCCCCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O +495480,CC(C)CCCCCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O,402.30137,[M-H]-,45.0,val,CC(C)CCCCCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O +495481,CC(C)CCCCCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O,402.30137,[M-H]-,60.0,val,CC(C)CCCCCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O +495482,CC(C)CCCCCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O,402.30137,[M-H]-,20.0,val,CC(C)CCCCCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O +495483,CC(C)CCCCCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O,402.30137,[M-H]-,45.0,val,CC(C)CCCCCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O +495484,CC(C)CCCCCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O,404.31592,[M+H]+,20.0,val,CC(C)CCCCCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O +495485,CC(C)CCCCCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O,404.31592,[M+H]+,20.0,val,CC(C)CCCCCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O +495486,CC(C)CCCCCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O,404.31592,[M+H]+,60.0,val,CC(C)CCCCCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O +495487,CC(C)CCCCCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O,404.31592,[M+H]+,15.0,val,CC(C)CCCCCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O +495488,CC(C)CCCCCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O,404.31592,[M+H]+,20.0,val,CC(C)CCCCCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O +495489,CC(C)CCCCCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O,404.31592,[M+H]+,60.0,val,CC(C)CCCCCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O +495490,CC(C)CCCCCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O,404.31592,[M+H]+,15.0,val,CC(C)CCCCCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O +495491,CC(C)CCCCCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O,404.31592,[M+H]+,20.0,val,CC(C)CCCCCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O +495492,CCCCC/C=C/C(CCCCCCC/C=C/C=C/C(=O)N1CCCCC1)OO,388.32101,[M+H-H2O]+,20.0,val,CCCCC/C=C/C(CCCCCCC/C=C/C=C/C(=O)N1CCCCC1)OO +495493,CCCCC/C=C/C(CCCCCCC/C=C/C=C/C(=O)N1CCCCC1)OO,388.32101,[M+H-H2O]+,20.0,val,CCCCC/C=C/C(CCCCCCC/C=C/C=C/C(=O)N1CCCCC1)OO +495494,CCCCC/C=C/C(CCCCCCC/C=C/C=C/C(=O)N1CCCCC1)OO,388.32101,[M+H-H2O]+,60.0,val,CCCCC/C=C/C(CCCCCCC/C=C/C=C/C(=O)N1CCCCC1)OO +495495,CCCCC/C=C/C(CCCCCCC/C=C/C=C/C(=O)N1CCCCC1)OO,388.32101,[M+H-H2O]+,30.0,val,CCCCC/C=C/C(CCCCCCC/C=C/C=C/C(=O)N1CCCCC1)OO +495496,CCCCC/C=C/C(CCCCCCC/C=C/C=C/C(=O)N1CCCCC1)OO,388.32101,[M+H-H2O]+,20.0,val,CCCCC/C=C/C(CCCCCCC/C=C/C=C/C(=O)N1CCCCC1)OO +495497,CCCCC/C=C/C(CCCCCCC/C=C/C=C/C(=O)N1CCCCC1)OO,406.33157,[M+H]+,30.0,val,CCCCC/C=C/C(CCCCCCC/C=C/C=C/C(=O)N1CCCCC1)OO +495498,CCCCC/C=C/C(CCCCCCC/C=C/C=C/C(=O)N1CCCCC1)OO,406.33157,[M+H]+,30.0,val,CCCCC/C=C/C(CCCCCCC/C=C/C=C/C(=O)N1CCCCC1)OO +495499,CCCCC/C=C/C(CCCCCCC/C=C/C=C/C(=O)N1CCCCC1)OO,406.33157,[M+H]+,20.0,val,CCCCC/C=C/C(CCCCCCC/C=C/C=C/C(=O)N1CCCCC1)OO +495500,CCCCC/C=C/C(CCCCCCC/C=C/C=C/C(=O)N1CCCCC1)OO,406.33157,[M+H]+,60.0,val,CCCCC/C=C/C(CCCCCCC/C=C/C=C/C(=O)N1CCCCC1)OO +495501,CCCCC/C=C/C(CCCCCCC/C=C/C=C/C(=O)N1CCCCC1)OO,406.33157,[M+H]+,30.0,val,CCCCC/C=C/C(CCCCCCC/C=C/C=C/C(=O)N1CCCCC1)OO +495502,Cn1nc(C(F)(F)F)cc1-c1c(O)c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(OCc2ccc(Cl)cc2)cc1,593.06838,[M-H]-,20.0,val,Cn1nc(C(F)(F)F)cc1-c1ccc(OCc2ccc(Cl)cc2)c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1O +495503,Cn1nc(C(F)(F)F)cc1-c1c(O)c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(OCc2ccc(Cl)cc2)cc1,593.06838,[M-H]-,20.0,val,Cn1nc(C(F)(F)F)cc1-c1ccc(OCc2ccc(Cl)cc2)c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1O +495504,Cn1nc(C(F)(F)F)cc1-c1c(O)c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(OCc2ccc(Cl)cc2)cc1,593.06838,[M-H]-,60.0,val,Cn1nc(C(F)(F)F)cc1-c1ccc(OCc2ccc(Cl)cc2)c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1O +495505,Cn1nc(C(F)(F)F)cc1-c1c(O)c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(OCc2ccc(Cl)cc2)cc1,593.06838,[M-H]-,30.0,val,Cn1nc(C(F)(F)F)cc1-c1ccc(OCc2ccc(Cl)cc2)c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1O +495506,Cn1nc(C(F)(F)F)cc1-c1c(O)c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(OCc2ccc(Cl)cc2)cc1,593.06838,[M-H]-,20.0,val,Cn1nc(C(F)(F)F)cc1-c1ccc(OCc2ccc(Cl)cc2)c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1O +495507,Cn1nc(C(F)(F)F)cc1-c1c(O)c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(OCc2ccc(Cl)cc2)cc1,593.06838,[M-H]-,60.0,val,Cn1nc(C(F)(F)F)cc1-c1ccc(OCc2ccc(Cl)cc2)c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1O +495508,Cn1nc(C(F)(F)F)cc1-c1c(O)c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(OCc2ccc(Cl)cc2)cc1,593.06838,[M-H]-,30.0,val,Cn1nc(C(F)(F)F)cc1-c1ccc(OCc2ccc(Cl)cc2)c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1O +495509,Cn1nc(C(F)(F)F)cc1-c1c(O)c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(OCc2ccc(Cl)cc2)cc1,593.06838,[M-H]-,20.0,val,Cn1nc(C(F)(F)F)cc1-c1ccc(OCc2ccc(Cl)cc2)c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1O +495510,O=C(Nc1cc2c(cc1)nccc2)C(=O)c1cn(Cc2ccc(Cl)cc2)c2ccccc12,440.11603,[M+H]+,20.0,val,O=C(Nc1ccc2ncccc2c1)C(=O)c1cn(Cc2ccc(Cl)cc2)c2ccccc12 +495511,O=C(Nc1cc2c(cc1)nccc2)C(=O)c1cn(Cc2ccc(Cl)cc2)c2ccccc12,440.11603,[M+H]+,20.0,val,O=C(Nc1ccc2ncccc2c1)C(=O)c1cn(Cc2ccc(Cl)cc2)c2ccccc12 +495512,O=C(Nc1cc2c(cc1)nccc2)C(=O)c1cn(Cc2ccc(Cl)cc2)c2ccccc12,440.11603,[M+H]+,60.0,val,O=C(Nc1ccc2ncccc2c1)C(=O)c1cn(Cc2ccc(Cl)cc2)c2ccccc12 +495513,O=C(Nc1cc2c(cc1)nccc2)C(=O)c1cn(Cc2ccc(Cl)cc2)c2ccccc12,440.11603,[M+H]+,20.0,val,O=C(Nc1ccc2ncccc2c1)C(=O)c1cn(Cc2ccc(Cl)cc2)c2ccccc12 +495514,O=C(Nc1cc2c(cc1)nccc2)C(=O)c1cn(Cc2ccc(Cl)cc2)c2ccccc12,440.11603,[M+H]+,45.0,val,O=C(Nc1ccc2ncccc2c1)C(=O)c1cn(Cc2ccc(Cl)cc2)c2ccccc12 +495515,O=C1/C(=C/c2cc(Br)c(O)cc2)CN(Cc2ccccc2)C/C1=C\c1cc(Br)c(O)cc1,553.99609,[M+H]+,30.0,val,O=C1/C(=C/c2ccc(O)c(Br)c2)CN(Cc2ccccc2)C/C1=C\c1ccc(O)c(Br)c1 +495516,O=C1/C(=C/c2cc(Br)c(O)cc2)CN(Cc2ccccc2)C/C1=C\c1cc(Br)c(O)cc1,553.99609,[M+H]+,30.0,val,O=C1/C(=C/c2ccc(O)c(Br)c2)CN(Cc2ccccc2)C/C1=C\c1ccc(O)c(Br)c1 +495517,O=C1/C(=C/c2cc(Br)c(O)cc2)CN(Cc2ccccc2)C/C1=C\c1cc(Br)c(O)cc1,553.99609,[M+H]+,20.0,val,O=C1/C(=C/c2ccc(O)c(Br)c2)CN(Cc2ccccc2)C/C1=C\c1ccc(O)c(Br)c1 +495518,O=C1/C(=C/c2cc(Br)c(O)cc2)CN(Cc2ccccc2)C/C1=C\c1cc(Br)c(O)cc1,553.99609,[M+H]+,60.0,val,O=C1/C(=C/c2ccc(O)c(Br)c2)CN(Cc2ccccc2)C/C1=C\c1ccc(O)c(Br)c1 +495519,O=C1/C(=C/c2cc(Br)c(O)cc2)CN(Cc2ccccc2)C/C1=C\c1cc(Br)c(O)cc1,553.99609,[M+H]+,30.0,val,O=C1/C(=C/c2ccc(O)c(Br)c2)CN(Cc2ccccc2)C/C1=C\c1ccc(O)c(Br)c1 +495520,O=C1N(c2ccccc2)c2ccccc2C1(Cc1ccncc1)Cc1ccncc1,392.17574,[M+H]+,20.0,val,O=C1N(c2ccccc2)c2ccccc2C1(Cc1ccncc1)Cc1ccncc1 +495521,O=C1N(c2ccccc2)c2ccccc2C1(Cc1ccncc1)Cc1ccncc1,392.17574,[M+H]+,20.0,val,O=C1N(c2ccccc2)c2ccccc2C1(Cc1ccncc1)Cc1ccncc1 +495522,O=C1N(c2ccccc2)c2ccccc2C1(Cc1ccncc1)Cc1ccncc1,392.17574,[M+H]+,30.0,val,O=C1N(c2ccccc2)c2ccccc2C1(Cc1ccncc1)Cc1ccncc1 +495523,O=C1N(c2ccccc2)c2ccccc2C1(Cc1ccncc1)Cc1ccncc1,392.17574,[M+H]+,60.0,val,O=C1N(c2ccccc2)c2ccccc2C1(Cc1ccncc1)Cc1ccncc1 +495524,O=C1N(c2ccccc2)c2ccccc2C1(Cc1ccncc1)Cc1ccncc1,392.17574,[M+H]+,20.0,val,O=C1N(c2ccccc2)c2ccccc2C1(Cc1ccncc1)Cc1ccncc1 +495525,O=C1N(c2ccccc2)c2ccccc2C1(Cc1ccncc1)Cc1ccncc1,392.17574,[M+H]+,45.0,val,O=C1N(c2ccccc2)c2ccccc2C1(Cc1ccncc1)Cc1ccncc1 +495526,O=C1N(c2ccccc2)c2ccccc2C1(Cc1ccncc1)Cc1ccncc1,392.17574,[M+H]+,60.0,val,O=C1N(c2ccccc2)c2ccccc2C1(Cc1ccncc1)Cc1ccncc1 +495527,O=C1N(c2ccccc2)c2ccccc2C1(Cc1ccncc1)Cc1ccncc1,392.17574,[M+H]+,20.0,val,O=C1N(c2ccccc2)c2ccccc2C1(Cc1ccncc1)Cc1ccncc1 +495528,O=C1N(c2ccccc2)c2ccccc2C1(Cc1ccncc1)Cc1ccncc1,392.17574,[M+H]+,20.0,val,O=C1N(c2ccccc2)c2ccccc2C1(Cc1ccncc1)Cc1ccncc1 +495529,O=C1N(c2ccccc2)c2ccccc2C1(Cc1ccncc1)Cc1ccncc1,392.17574,[M+H]+,20.0,val,O=C1N(c2ccccc2)c2ccccc2C1(Cc1ccncc1)Cc1ccncc1 +495530,O=C1N(c2ccccc2)c2ccccc2C1(Cc1ccncc1)Cc1ccncc1,392.17574,[M+H]+,30.0,val,O=C1N(c2ccccc2)c2ccccc2C1(Cc1ccncc1)Cc1ccncc1 +495531,O=C1N(c2ccccc2)c2ccccc2C1(Cc1ccncc1)Cc1ccncc1,392.17574,[M+H]+,60.0,val,O=C1N(c2ccccc2)c2ccccc2C1(Cc1ccncc1)Cc1ccncc1 +495532,O=C1N(c2ccccc2)c2ccccc2C1(Cc1ccncc1)Cc1ccncc1,392.17574,[M+H]+,20.0,val,O=C1N(c2ccccc2)c2ccccc2C1(Cc1ccncc1)Cc1ccncc1 +495533,O=C1N(c2ccccc2)c2ccccc2C1(Cc1ccncc1)Cc1ccncc1,392.17574,[M+H]+,45.0,val,O=C1N(c2ccccc2)c2ccccc2C1(Cc1ccncc1)Cc1ccncc1 +495534,O=C1N(c2ccccc2)c2ccccc2C1(Cc1ccncc1)Cc1ccncc1,392.17574,[M+H]+,60.0,val,O=C1N(c2ccccc2)c2ccccc2C1(Cc1ccncc1)Cc1ccncc1 +495535,O=C1N(c2ccccc2)c2ccccc2C1(Cc1ccncc1)Cc1ccncc1,392.17574,[M+H]+,20.0,val,O=C1N(c2ccccc2)c2ccccc2C1(Cc1ccncc1)Cc1ccncc1 +495536,Cc1nn(C)c(C(=O)Nc2c(F)ccc(Nc3cc4c(cc3)c(/C=C/c3ccccn3)n[nH]4)c2)c1,466.17971,[M-H]-,20.0,val,Cc1cc(C(=O)Nc2cc(Nc3ccc4c(/C=C/c5ccccn5)n[nH]c4c3)ccc2F)n(C)n1 +495537,Cc1nn(C)c(C(=O)Nc2c(F)ccc(Nc3cc4c(cc3)c(/C=C/c3ccccn3)n[nH]4)c2)c1,466.17971,[M-H]-,20.0,val,Cc1cc(C(=O)Nc2cc(Nc3ccc4c(/C=C/c5ccccn5)n[nH]c4c3)ccc2F)n(C)n1 +495538,Cc1nn(C)c(C(=O)Nc2c(F)ccc(Nc3cc4c(cc3)c(/C=C/c3ccccn3)n[nH]4)c2)c1,466.17971,[M-H]-,60.0,val,Cc1cc(C(=O)Nc2cc(Nc3ccc4c(/C=C/c5ccccn5)n[nH]c4c3)ccc2F)n(C)n1 +495539,Cc1nn(C)c(C(=O)Nc2c(F)ccc(Nc3cc4c(cc3)c(/C=C/c3ccccn3)n[nH]4)c2)c1,466.17971,[M-H]-,30.0,val,Cc1cc(C(=O)Nc2cc(Nc3ccc4c(/C=C/c5ccccn5)n[nH]c4c3)ccc2F)n(C)n1 +495540,Cc1nn(C)c(C(=O)Nc2c(F)ccc(Nc3cc4c(cc3)c(/C=C/c3ccccn3)n[nH]4)c2)c1,466.17971,[M-H]-,20.0,val,Cc1cc(C(=O)Nc2cc(Nc3ccc4c(/C=C/c5ccccn5)n[nH]c4c3)ccc2F)n(C)n1 +495541,Cc1nn(C)c(C(=O)Nc2c(F)ccc(Nc3cc4c(cc3)c(/C=C/c3ccccn3)n[nH]4)c2)c1,468.19426,[M+H]+,20.0,val,Cc1cc(C(=O)Nc2cc(Nc3ccc4c(/C=C/c5ccccn5)n[nH]c4c3)ccc2F)n(C)n1 +495542,Cc1nn(C)c(C(=O)Nc2c(F)ccc(Nc3cc4c(cc3)c(/C=C/c3ccccn3)n[nH]4)c2)c1,468.19426,[M+H]+,20.0,val,Cc1cc(C(=O)Nc2cc(Nc3ccc4c(/C=C/c5ccccn5)n[nH]c4c3)ccc2F)n(C)n1 +495543,Cc1nn(C)c(C(=O)Nc2c(F)ccc(Nc3cc4c(cc3)c(/C=C/c3ccccn3)n[nH]4)c2)c1,468.19426,[M+H]+,60.0,val,Cc1cc(C(=O)Nc2cc(Nc3ccc4c(/C=C/c5ccccn5)n[nH]c4c3)ccc2F)n(C)n1 +495544,Cc1nn(C)c(C(=O)Nc2c(F)ccc(Nc3cc4c(cc3)c(/C=C/c3ccccn3)n[nH]4)c2)c1,468.19426,[M+H]+,20.0,val,Cc1cc(C(=O)Nc2cc(Nc3ccc4c(/C=C/c5ccccn5)n[nH]c4c3)ccc2F)n(C)n1 +495545,Cc1nn(C)c(C(=O)Nc2c(F)ccc(Nc3cc4c(cc3)c(/C=C/c3ccccn3)n[nH]4)c2)c1,468.19426,[M+H]+,60.0,val,Cc1cc(C(=O)Nc2cc(Nc3ccc4c(/C=C/c5ccccn5)n[nH]c4c3)ccc2F)n(C)n1 +495546,Cc1nn(C)c(C(=O)Nc2c(F)ccc(Nc3cc4c(cc3)c(/C=C/c3ccccn3)n[nH]4)c2)c1,468.19426,[M+H]+,20.0,val,Cc1cc(C(=O)Nc2cc(Nc3ccc4c(/C=C/c5ccccn5)n[nH]c4c3)ccc2F)n(C)n1 +495547,COc1ccc(C2CC(c3c(O)cc(C)oc3=O)=Nc3c(C(=O)Nc4ccccc4)cnn32)cc1,469.15174,[M-H]-,20.0,val,COc1ccc(C2CC(c3c(O)cc(C)oc3=O)=Nc3c(C(=O)Nc4ccccc4)cnn32)cc1 +495548,COc1ccc(C2CC(c3c(O)cc(C)oc3=O)=Nc3c(C(=O)Nc4ccccc4)cnn32)cc1,469.15174,[M-H]-,20.0,val,COc1ccc(C2CC(c3c(O)cc(C)oc3=O)=Nc3c(C(=O)Nc4ccccc4)cnn32)cc1 +495549,COc1ccc(C2CC(c3c(O)cc(C)oc3=O)=Nc3c(C(=O)Nc4ccccc4)cnn32)cc1,469.15174,[M-H]-,60.0,val,COc1ccc(C2CC(c3c(O)cc(C)oc3=O)=Nc3c(C(=O)Nc4ccccc4)cnn32)cc1 +495550,COc1ccc(C2CC(c3c(O)cc(C)oc3=O)=Nc3c(C(=O)Nc4ccccc4)cnn32)cc1,469.15174,[M-H]-,30.0,val,COc1ccc(C2CC(c3c(O)cc(C)oc3=O)=Nc3c(C(=O)Nc4ccccc4)cnn32)cc1 +495551,COc1ccc(C2CC(c3c(O)cc(C)oc3=O)=Nc3c(C(=O)Nc4ccccc4)cnn32)cc1,469.15174,[M-H]-,20.0,val,COc1ccc(C2CC(c3c(O)cc(C)oc3=O)=Nc3c(C(=O)Nc4ccccc4)cnn32)cc1 +495552,COc1ccc(C2CC(c3c(O)cc(C)oc3=O)=Nc3c(C(=O)Nc4ccccc4)cnn32)cc1,469.15174,[M-H]-,60.0,val,COc1ccc(C2CC(c3c(O)cc(C)oc3=O)=Nc3c(C(=O)Nc4ccccc4)cnn32)cc1 +495553,COc1ccc(C2CC(c3c(O)cc(C)oc3=O)=Nc3c(C(=O)Nc4ccccc4)cnn32)cc1,469.15174,[M-H]-,30.0,val,COc1ccc(C2CC(c3c(O)cc(C)oc3=O)=Nc3c(C(=O)Nc4ccccc4)cnn32)cc1 +495554,COc1ccc(C2CC(c3c(O)cc(C)oc3=O)=Nc3c(C(=O)Nc4ccccc4)cnn32)cc1,469.15174,[M-H]-,20.0,val,COc1ccc(C2CC(c3c(O)cc(C)oc3=O)=Nc3c(C(=O)Nc4ccccc4)cnn32)cc1 +495555,COc1ccc(C2CC(c3c(O)cc(C)oc3=O)=Nc3c(C(=O)Nc4ccccc4)cnn32)cc1,471.1663,[M+H]+,20.0,val,COc1ccc(C2CC(c3c(O)cc(C)oc3=O)=Nc3c(C(=O)Nc4ccccc4)cnn32)cc1 +495556,COc1ccc(C2CC(c3c(O)cc(C)oc3=O)=Nc3c(C(=O)Nc4ccccc4)cnn32)cc1,471.1663,[M+H]+,20.0,val,COc1ccc(C2CC(c3c(O)cc(C)oc3=O)=Nc3c(C(=O)Nc4ccccc4)cnn32)cc1 +495557,COc1ccc(C2CC(c3c(O)cc(C)oc3=O)=Nc3c(C(=O)Nc4ccccc4)cnn32)cc1,471.1663,[M+H]+,60.0,val,COc1ccc(C2CC(c3c(O)cc(C)oc3=O)=Nc3c(C(=O)Nc4ccccc4)cnn32)cc1 +495558,COc1ccc(C2CC(c3c(O)cc(C)oc3=O)=Nc3c(C(=O)Nc4ccccc4)cnn32)cc1,471.1663,[M+H]+,15.0,val,COc1ccc(C2CC(c3c(O)cc(C)oc3=O)=Nc3c(C(=O)Nc4ccccc4)cnn32)cc1 +495559,COc1ccc(C2CC(c3c(O)cc(C)oc3=O)=Nc3c(C(=O)Nc4ccccc4)cnn32)cc1,471.1663,[M+H]+,20.0,val,COc1ccc(C2CC(c3c(O)cc(C)oc3=O)=Nc3c(C(=O)Nc4ccccc4)cnn32)cc1 +495560,COc1ccccc1-c1c(C)oc2cc(OCC(=O)OCc3ccccc3)ccc2c1=O,431.14891,[M+H]+,20.0,val,COc1ccccc1-c1c(C)oc2cc(OCC(=O)OCc3ccccc3)ccc2c1=O +495561,COc1ccccc1-c1c(C)oc2cc(OCC(=O)OCc3ccccc3)ccc2c1=O,431.14891,[M+H]+,20.0,val,COc1ccccc1-c1c(C)oc2cc(OCC(=O)OCc3ccccc3)ccc2c1=O +495562,COc1ccccc1-c1c(C)oc2cc(OCC(=O)OCc3ccccc3)ccc2c1=O,431.14891,[M+H]+,60.0,val,COc1ccccc1-c1c(C)oc2cc(OCC(=O)OCc3ccccc3)ccc2c1=O +495563,COc1ccccc1-c1c(C)oc2cc(OCC(=O)OCc3ccccc3)ccc2c1=O,431.14891,[M+H]+,20.0,val,COc1ccccc1-c1c(C)oc2cc(OCC(=O)OCc3ccccc3)ccc2c1=O +495564,COc1ccccc1-c1c(C)oc2cc(OCC(=O)OCc3ccccc3)ccc2c1=O,431.14891,[M+H]+,60.0,val,COc1ccccc1-c1c(C)oc2cc(OCC(=O)OCc3ccccc3)ccc2c1=O +495565,COc1ccccc1-c1c(C)oc2cc(OCC(=O)OCc3ccccc3)ccc2c1=O,431.14891,[M+H]+,20.0,val,COc1ccccc1-c1c(C)oc2cc(OCC(=O)OCc3ccccc3)ccc2c1=O +495566,O=C1c2c(c(-c3ccccc3O)n[nH]2)C(c2cc(Oc3ccccc3)ccc2)N1CCCO,440.16158,[M-H]-,20.0,val,O=C1c2[nH]nc(-c3ccccc3O)c2C(c2cccc(Oc3ccccc3)c2)N1CCCO +495567,O=C1c2c(c(-c3ccccc3O)n[nH]2)C(c2cc(Oc3ccccc3)ccc2)N1CCCO,440.16158,[M-H]-,20.0,val,O=C1c2[nH]nc(-c3ccccc3O)c2C(c2cccc(Oc3ccccc3)c2)N1CCCO +495568,O=C1c2c(c(-c3ccccc3O)n[nH]2)C(c2cc(Oc3ccccc3)ccc2)N1CCCO,440.16158,[M-H]-,60.0,val,O=C1c2[nH]nc(-c3ccccc3O)c2C(c2cccc(Oc3ccccc3)c2)N1CCCO +495569,O=C1c2c(c(-c3ccccc3O)n[nH]2)C(c2cc(Oc3ccccc3)ccc2)N1CCCO,440.16158,[M-H]-,20.0,val,O=C1c2[nH]nc(-c3ccccc3O)c2C(c2cccc(Oc3ccccc3)c2)N1CCCO +495570,O=C1c2c(c(-c3ccccc3O)n[nH]2)C(c2cc(Oc3ccccc3)ccc2)N1CCCO,440.16158,[M-H]-,45.0,val,O=C1c2[nH]nc(-c3ccccc3O)c2C(c2cccc(Oc3ccccc3)c2)N1CCCO +495571,O=C1c2c(c(-c3ccccc3O)n[nH]2)C(c2cc(Oc3ccccc3)ccc2)N1CCCO,440.16158,[M-H]-,60.0,val,O=C1c2[nH]nc(-c3ccccc3O)c2C(c2cccc(Oc3ccccc3)c2)N1CCCO +495572,O=C1c2c(c(-c3ccccc3O)n[nH]2)C(c2cc(Oc3ccccc3)ccc2)N1CCCO,440.16158,[M-H]-,20.0,val,O=C1c2[nH]nc(-c3ccccc3O)c2C(c2cccc(Oc3ccccc3)c2)N1CCCO +495573,O=C1c2c(c(-c3ccccc3O)n[nH]2)C(c2cc(Oc3ccccc3)ccc2)N1CCCO,440.16158,[M-H]-,45.0,val,O=C1c2[nH]nc(-c3ccccc3O)c2C(c2cccc(Oc3ccccc3)c2)N1CCCO +495574,O=C1c2c(c(-c3ccccc3O)n[nH]2)C(c2cc(Oc3ccccc3)ccc2)N1CCCO,442.17613,[M+H]+,20.0,val,O=C1c2[nH]nc(-c3ccccc3O)c2C(c2cccc(Oc3ccccc3)c2)N1CCCO +495575,O=C1c2c(c(-c3ccccc3O)n[nH]2)C(c2cc(Oc3ccccc3)ccc2)N1CCCO,442.17613,[M+H]+,20.0,val,O=C1c2[nH]nc(-c3ccccc3O)c2C(c2cccc(Oc3ccccc3)c2)N1CCCO +495576,O=C1c2c(c(-c3ccccc3O)n[nH]2)C(c2cc(Oc3ccccc3)ccc2)N1CCCO,442.17613,[M+H]+,60.0,val,O=C1c2[nH]nc(-c3ccccc3O)c2C(c2cccc(Oc3ccccc3)c2)N1CCCO +495577,O=C1c2c(c(-c3ccccc3O)n[nH]2)C(c2cc(Oc3ccccc3)ccc2)N1CCCO,442.17613,[M+H]+,30.0,val,O=C1c2[nH]nc(-c3ccccc3O)c2C(c2cccc(Oc3ccccc3)c2)N1CCCO +495578,O=C1c2c(c(-c3ccccc3O)n[nH]2)C(c2cc(Oc3ccccc3)ccc2)N1CCCO,442.17613,[M+H]+,20.0,val,O=C1c2[nH]nc(-c3ccccc3O)c2C(c2cccc(Oc3ccccc3)c2)N1CCCO +495579,O=C1c2c(c(-c3ccccc3O)n[nH]2)C(c2cc(Oc3ccccc3)ccc2)N1CCCO,442.17613,[M+H]+,60.0,val,O=C1c2[nH]nc(-c3ccccc3O)c2C(c2cccc(Oc3ccccc3)c2)N1CCCO +495580,O=C1c2c(c(-c3ccccc3O)n[nH]2)C(c2cc(Oc3ccccc3)ccc2)N1CCCO,442.17613,[M+H]+,30.0,val,O=C1c2[nH]nc(-c3ccccc3O)c2C(c2cccc(Oc3ccccc3)c2)N1CCCO +495581,O=C1c2c(c(-c3ccccc3O)n[nH]2)C(c2cc(Oc3ccccc3)ccc2)N1CCCO,442.17613,[M+H]+,20.0,val,O=C1c2[nH]nc(-c3ccccc3O)c2C(c2cccc(Oc3ccccc3)c2)N1CCCO +495582,O=C(NCc1ccc2c(c1)OCO2)c1cn(Cc2ccccc2)nc1OCc1ccccc1,442.17613,[M+H]+,20.0,val,O=C(NCc1ccc2c(c1)OCO2)c1cn(Cc2ccccc2)nc1OCc1ccccc1 +495583,O=C(NCc1ccc2c(c1)OCO2)c1cn(Cc2ccccc2)nc1OCc1ccccc1,442.17613,[M+H]+,20.0,val,O=C(NCc1ccc2c(c1)OCO2)c1cn(Cc2ccccc2)nc1OCc1ccccc1 +495584,O=C(NCc1ccc2c(c1)OCO2)c1cn(Cc2ccccc2)nc1OCc1ccccc1,442.17613,[M+H]+,60.0,val,O=C(NCc1ccc2c(c1)OCO2)c1cn(Cc2ccccc2)nc1OCc1ccccc1 +495585,O=C(NCc1ccc2c(c1)OCO2)c1cn(Cc2ccccc2)nc1OCc1ccccc1,442.17613,[M+H]+,15.0,val,O=C(NCc1ccc2c(c1)OCO2)c1cn(Cc2ccccc2)nc1OCc1ccccc1 +495586,O=C(NCc1ccc2c(c1)OCO2)c1cn(Cc2ccccc2)nc1OCc1ccccc1,442.17613,[M+H]+,20.0,val,O=C(NCc1ccc2c(c1)OCO2)c1cn(Cc2ccccc2)nc1OCc1ccccc1 +495587,O=C(NCc1ccc2c(c1)OCO2)c1cn(Cc2ccccc2)nc1OCc1ccccc1,442.17613,[M+H]+,60.0,val,O=C(NCc1ccc2c(c1)OCO2)c1cn(Cc2ccccc2)nc1OCc1ccccc1 +495588,O=C(NCc1ccc2c(c1)OCO2)c1cn(Cc2ccccc2)nc1OCc1ccccc1,442.17613,[M+H]+,15.0,val,O=C(NCc1ccc2c(c1)OCO2)c1cn(Cc2ccccc2)nc1OCc1ccccc1 +495589,O=C(NCc1ccc2c(c1)OCO2)c1cn(Cc2ccccc2)nc1OCc1ccccc1,442.17613,[M+H]+,20.0,val,O=C(NCc1ccc2c(c1)OCO2)c1cn(Cc2ccccc2)nc1OCc1ccccc1 +495590,COc1ccc(/C=N/NC(=O)COc2ccccc2)cc1COc1cccc2cccnc12,442.17613,[M+H]+,20.0,val,COc1ccc(/C=N/NC(=O)COc2ccccc2)cc1COc1cccc2cccnc12 +495591,COc1ccc(/C=N/NC(=O)COc2ccccc2)cc1COc1cccc2cccnc12,442.17613,[M+H]+,20.0,val,COc1ccc(/C=N/NC(=O)COc2ccccc2)cc1COc1cccc2cccnc12 +495592,COc1ccc(/C=N/NC(=O)COc2ccccc2)cc1COc1cccc2cccnc12,442.17613,[M+H]+,60.0,val,COc1ccc(/C=N/NC(=O)COc2ccccc2)cc1COc1cccc2cccnc12 +495593,COc1ccc(/C=N/NC(=O)COc2ccccc2)cc1COc1cccc2cccnc12,442.17613,[M+H]+,30.0,val,COc1ccc(/C=N/NC(=O)COc2ccccc2)cc1COc1cccc2cccnc12 +495594,COc1ccc(/C=N/NC(=O)COc2ccccc2)cc1COc1cccc2cccnc12,442.17613,[M+H]+,20.0,val,COc1ccc(/C=N/NC(=O)COc2ccccc2)cc1COc1cccc2cccnc12 +495595,COc1ccc(/C=N/NC(=O)COc2ccccc2)cc1COc1cccc2cccnc12,442.17613,[M+H]+,30.0,val,COc1ccc(/C=N/NC(=O)COc2ccccc2)cc1COc1cccc2cccnc12 +495596,COc1ccc(/C=N/NC(=O)COc2ccccc2)cc1COc1cccc2cccnc12,442.17613,[M+H]+,20.0,val,COc1ccc(/C=N/NC(=O)COc2ccccc2)cc1COc1cccc2cccnc12 +495597,COc1ccc(/C=N/NC(=O)COc2ccccc2)cc1COc1cccc2cccnc12,442.17613,[M+H]+,60.0,val,COc1ccc(/C=N/NC(=O)COc2ccccc2)cc1COc1cccc2cccnc12 +495598,CC1(O)CC(c2nc(-c3cc4c(cc3)ccc(-c3ccccc3)n4)c3c(N)nccn23)C1,422.19754,[M+H]+,20.0,val,CC1(O)CC(c2nc(-c3ccc4ccc(-c5ccccc5)nc4c3)c3c(N)nccn23)C1 +495599,CC1(O)CC(c2nc(-c3cc4c(cc3)ccc(-c3ccccc3)n4)c3c(N)nccn23)C1,422.19754,[M+H]+,20.0,val,CC1(O)CC(c2nc(-c3ccc4ccc(-c5ccccc5)nc4c3)c3c(N)nccn23)C1 +495600,CC1(O)CC(c2nc(-c3cc4c(cc3)ccc(-c3ccccc3)n4)c3c(N)nccn23)C1,422.19754,[M+H]+,60.0,val,CC1(O)CC(c2nc(-c3ccc4ccc(-c5ccccc5)nc4c3)c3c(N)nccn23)C1 +495601,CC1(O)CC(c2nc(-c3cc4c(cc3)ccc(-c3ccccc3)n4)c3c(N)nccn23)C1,422.19754,[M+H]+,20.0,val,CC1(O)CC(c2nc(-c3ccc4ccc(-c5ccccc5)nc4c3)c3c(N)nccn23)C1 +495602,CC1(O)CC(c2nc(-c3cc4c(cc3)ccc(-c3ccccc3)n4)c3c(N)nccn23)C1,422.19754,[M+H]+,45.0,val,CC1(O)CC(c2nc(-c3ccc4ccc(-c5ccccc5)nc4c3)c3c(N)nccn23)C1 +495603,CC(C)[C@H](NC(=O)c1cc(-c2cnccc2)nc2ccccc12)c1nc2ccccc2[nH]1,420.18298,[M-H]-,20.0,val,CC(C)[C@H](NC(=O)c1cc(-c2cccnc2)nc2ccccc12)c1nc2ccccc2[nH]1 +495604,CC(C)[C@H](NC(=O)c1cc(-c2cnccc2)nc2ccccc12)c1nc2ccccc2[nH]1,420.18298,[M-H]-,20.0,val,CC(C)[C@H](NC(=O)c1cc(-c2cccnc2)nc2ccccc12)c1nc2ccccc2[nH]1 +495605,CC(C)[C@H](NC(=O)c1cc(-c2cnccc2)nc2ccccc12)c1nc2ccccc2[nH]1,420.18298,[M-H]-,60.0,val,CC(C)[C@H](NC(=O)c1cc(-c2cccnc2)nc2ccccc12)c1nc2ccccc2[nH]1 +495606,CC(C)[C@H](NC(=O)c1cc(-c2cnccc2)nc2ccccc12)c1nc2ccccc2[nH]1,420.18298,[M-H]-,20.0,val,CC(C)[C@H](NC(=O)c1cc(-c2cccnc2)nc2ccccc12)c1nc2ccccc2[nH]1 +495607,CC(C)[C@H](NC(=O)c1cc(-c2cnccc2)nc2ccccc12)c1nc2ccccc2[nH]1,420.18298,[M-H]-,45.0,val,CC(C)[C@H](NC(=O)c1cc(-c2cccnc2)nc2ccccc12)c1nc2ccccc2[nH]1 +495608,CC(C)[C@H](NC(=O)c1cc(-c2cnccc2)nc2ccccc12)c1nc2ccccc2[nH]1,456.15966,[M+Cl]-,15.0,val,CC(C)[C@H](NC(=O)c1cc(-c2cccnc2)nc2ccccc12)c1nc2ccccc2[nH]1 +495609,CC(C)[C@H](NC(=O)c1cc(-c2cnccc2)nc2ccccc12)c1nc2ccccc2[nH]1,456.15966,[M+Cl]-,15.0,val,CC(C)[C@H](NC(=O)c1cc(-c2cccnc2)nc2ccccc12)c1nc2ccccc2[nH]1 +495610,CC(C)[C@H](NC(=O)c1cc(-c2cnccc2)nc2ccccc12)c1nc2ccccc2[nH]1,456.15966,[M+Cl]-,60.0,val,CC(C)[C@H](NC(=O)c1cc(-c2cccnc2)nc2ccccc12)c1nc2ccccc2[nH]1 +495611,CC(C)[C@H](NC(=O)c1cc(-c2cnccc2)nc2ccccc12)c1nc2ccccc2[nH]1,456.15966,[M+Cl]-,15.0,val,CC(C)[C@H](NC(=O)c1cc(-c2cccnc2)nc2ccccc12)c1nc2ccccc2[nH]1 +495612,CC(C)[C@H](NC(=O)c1cc(-c2cnccc2)nc2ccccc12)c1nc2ccccc2[nH]1,422.19754,[M+H]+,20.0,val,CC(C)[C@H](NC(=O)c1cc(-c2cccnc2)nc2ccccc12)c1nc2ccccc2[nH]1 +495613,CC(C)[C@H](NC(=O)c1cc(-c2cnccc2)nc2ccccc12)c1nc2ccccc2[nH]1,422.19754,[M+H]+,20.0,val,CC(C)[C@H](NC(=O)c1cc(-c2cccnc2)nc2ccccc12)c1nc2ccccc2[nH]1 +495614,CC(C)[C@H](NC(=O)c1cc(-c2cnccc2)nc2ccccc12)c1nc2ccccc2[nH]1,422.19754,[M+H]+,30.0,val,CC(C)[C@H](NC(=O)c1cc(-c2cccnc2)nc2ccccc12)c1nc2ccccc2[nH]1 +495615,CC(C)[C@H](NC(=O)c1cc(-c2cnccc2)nc2ccccc12)c1nc2ccccc2[nH]1,422.19754,[M+H]+,60.0,val,CC(C)[C@H](NC(=O)c1cc(-c2cccnc2)nc2ccccc12)c1nc2ccccc2[nH]1 +495616,CC(C)[C@H](NC(=O)c1cc(-c2cnccc2)nc2ccccc12)c1nc2ccccc2[nH]1,422.19754,[M+H]+,20.0,val,CC(C)[C@H](NC(=O)c1cc(-c2cccnc2)nc2ccccc12)c1nc2ccccc2[nH]1 +495617,CC(C)[C@H](NC(=O)c1cc(-c2cnccc2)nc2ccccc12)c1nc2ccccc2[nH]1,422.19754,[M+H]+,45.0,val,CC(C)[C@H](NC(=O)c1cc(-c2cccnc2)nc2ccccc12)c1nc2ccccc2[nH]1 +495618,CC(C)[C@H](NC(=O)c1cc(-c2cnccc2)nc2ccccc12)c1nc2ccccc2[nH]1,422.19754,[M+H]+,60.0,val,CC(C)[C@H](NC(=O)c1cc(-c2cccnc2)nc2ccccc12)c1nc2ccccc2[nH]1 +495619,CC(C)[C@H](NC(=O)c1cc(-c2cnccc2)nc2ccccc12)c1nc2ccccc2[nH]1,422.19754,[M+H]+,20.0,val,CC(C)[C@H](NC(=O)c1cc(-c2cccnc2)nc2ccccc12)c1nc2ccccc2[nH]1 +495620,COc1c(OCc2nc3ccccc3cc2)cc(NC(=O)c2cc(C)nc3cc(C)nn23)cc1,454.18737,[M+H]+,20.0,val,COc1ccc(NC(=O)c2cc(C)nc3cc(C)nn23)cc1OCc1ccc2ccccc2n1 +495621,COc1c(OCc2nc3ccccc3cc2)cc(NC(=O)c2cc(C)nc3cc(C)nn23)cc1,454.18737,[M+H]+,20.0,val,COc1ccc(NC(=O)c2cc(C)nc3cc(C)nn23)cc1OCc1ccc2ccccc2n1 +495622,COc1c(OCc2nc3ccccc3cc2)cc(NC(=O)c2cc(C)nc3cc(C)nn23)cc1,454.18737,[M+H]+,60.0,val,COc1ccc(NC(=O)c2cc(C)nc3cc(C)nn23)cc1OCc1ccc2ccccc2n1 +495623,COc1c(OCc2nc3ccccc3cc2)cc(NC(=O)c2cc(C)nc3cc(C)nn23)cc1,454.18737,[M+H]+,30.0,val,COc1ccc(NC(=O)c2cc(C)nc3cc(C)nn23)cc1OCc1ccc2ccccc2n1 +495624,COc1c(OCc2nc3ccccc3cc2)cc(NC(=O)c2cc(C)nc3cc(C)nn23)cc1,454.18737,[M+H]+,20.0,val,COc1ccc(NC(=O)c2cc(C)nc3cc(C)nn23)cc1OCc1ccc2ccccc2n1 +495625,COc1c(OCc2nc3ccccc3cc2)cc(NC(=O)c2cc(C)nc3cc(C)nn23)cc1,454.18737,[M+H]+,60.0,val,COc1ccc(NC(=O)c2cc(C)nc3cc(C)nn23)cc1OCc1ccc2ccccc2n1 +495626,COc1c(OCc2nc3ccccc3cc2)cc(NC(=O)c2cc(C)nc3cc(C)nn23)cc1,454.18737,[M+H]+,30.0,val,COc1ccc(NC(=O)c2cc(C)nc3cc(C)nn23)cc1OCc1ccc2ccccc2n1 +495627,COc1c(OCc2nc3ccccc3cc2)cc(NC(=O)c2cc(C)nc3cc(C)nn23)cc1,454.18737,[M+H]+,20.0,val,COc1ccc(NC(=O)c2cc(C)nc3cc(C)nn23)cc1OCc1ccc2ccccc2n1 +495628,CCc1ccc(NC(=O)C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C(=O)O)cc1,460.14018,[M-H]-,20.0,val,CCc1ccc(NC(=O)C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C(=O)O)cc1 +495629,CCc1ccc(NC(=O)C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C(=O)O)cc1,460.14018,[M-H]-,20.0,val,CCc1ccc(NC(=O)C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C(=O)O)cc1 +495630,CCc1ccc(NC(=O)C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C(=O)O)cc1,460.14018,[M-H]-,60.0,val,CCc1ccc(NC(=O)C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C(=O)O)cc1 +495631,CCc1ccc(NC(=O)C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C(=O)O)cc1,460.14018,[M-H]-,15.0,val,CCc1ccc(NC(=O)C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C(=O)O)cc1 +495632,CCc1ccc(NC(=O)C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C(=O)O)cc1,460.14018,[M-H]-,20.0,val,CCc1ccc(NC(=O)C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C(=O)O)cc1 +495633,CCc1ccc(NC(=O)C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C(=O)O)cc1,460.14018,[M-H]-,60.0,val,CCc1ccc(NC(=O)C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C(=O)O)cc1 +495634,CCc1ccc(NC(=O)C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C(=O)O)cc1,460.14018,[M-H]-,15.0,val,CCc1ccc(NC(=O)C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C(=O)O)cc1 +495635,CCc1ccc(NC(=O)C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C(=O)O)cc1,460.14018,[M-H]-,20.0,val,CCc1ccc(NC(=O)C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C(=O)O)cc1 +495636,CCc1ccc(NC(=O)C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C(=O)O)cc1,462.15473,[M+H]+,20.0,val,CCc1ccc(NC(=O)C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C(=O)O)cc1 +495637,CCc1ccc(NC(=O)C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C(=O)O)cc1,462.15473,[M+H]+,20.0,val,CCc1ccc(NC(=O)C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C(=O)O)cc1 +495638,CCc1ccc(NC(=O)C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C(=O)O)cc1,462.15473,[M+H]+,60.0,val,CCc1ccc(NC(=O)C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C(=O)O)cc1 +495639,CCc1ccc(NC(=O)C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C(=O)O)cc1,462.15473,[M+H]+,15.0,val,CCc1ccc(NC(=O)C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C(=O)O)cc1 +495640,CCc1ccc(NC(=O)C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C(=O)O)cc1,462.15473,[M+H]+,20.0,val,CCc1ccc(NC(=O)C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C(=O)O)cc1 +495641,CCc1ccc(NC(=O)C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C(=O)O)cc1,462.15473,[M+H]+,60.0,val,CCc1ccc(NC(=O)C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C(=O)O)cc1 +495642,CCc1ccc(NC(=O)C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C(=O)O)cc1,462.15473,[M+H]+,15.0,val,CCc1ccc(NC(=O)C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C(=O)O)cc1 +495643,CCc1ccc(NC(=O)C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C(=O)O)cc1,462.15473,[M+H]+,20.0,val,CCc1ccc(NC(=O)C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C(=O)O)cc1 +495644,NS(=O)(=O)c1ccc(-n2nc(CCCNC(=O)Nc3ccc(C(F)(F)F)cc3)cc2-c2ccccc2)cc1,542.14792,[M-H]-,20.0,val,NS(=O)(=O)c1ccc(-n2nc(CCCNC(=O)Nc3ccc(C(F)(F)F)cc3)cc2-c2ccccc2)cc1 +495645,NS(=O)(=O)c1ccc(-n2nc(CCCNC(=O)Nc3ccc(C(F)(F)F)cc3)cc2-c2ccccc2)cc1,542.14792,[M-H]-,20.0,val,NS(=O)(=O)c1ccc(-n2nc(CCCNC(=O)Nc3ccc(C(F)(F)F)cc3)cc2-c2ccccc2)cc1 +495646,NS(=O)(=O)c1ccc(-n2nc(CCCNC(=O)Nc3ccc(C(F)(F)F)cc3)cc2-c2ccccc2)cc1,542.14792,[M-H]-,60.0,val,NS(=O)(=O)c1ccc(-n2nc(CCCNC(=O)Nc3ccc(C(F)(F)F)cc3)cc2-c2ccccc2)cc1 +495647,NS(=O)(=O)c1ccc(-n2nc(CCCNC(=O)Nc3ccc(C(F)(F)F)cc3)cc2-c2ccccc2)cc1,542.14792,[M-H]-,30.0,val,NS(=O)(=O)c1ccc(-n2nc(CCCNC(=O)Nc3ccc(C(F)(F)F)cc3)cc2-c2ccccc2)cc1 +495648,NS(=O)(=O)c1ccc(-n2nc(CCCNC(=O)Nc3ccc(C(F)(F)F)cc3)cc2-c2ccccc2)cc1,542.14792,[M-H]-,20.0,val,NS(=O)(=O)c1ccc(-n2nc(CCCNC(=O)Nc3ccc(C(F)(F)F)cc3)cc2-c2ccccc2)cc1 +495649,NS(=O)(=O)c1ccc(-n2nc(CCCNC(=O)Nc3ccc(C(F)(F)F)cc3)cc2-c2ccccc2)cc1,578.1246,[M+Cl]-,20.0,val,NS(=O)(=O)c1ccc(-n2nc(CCCNC(=O)Nc3ccc(C(F)(F)F)cc3)cc2-c2ccccc2)cc1 +495650,NS(=O)(=O)c1ccc(-n2nc(CCCNC(=O)Nc3ccc(C(F)(F)F)cc3)cc2-c2ccccc2)cc1,578.1246,[M+Cl]-,20.0,val,NS(=O)(=O)c1ccc(-n2nc(CCCNC(=O)Nc3ccc(C(F)(F)F)cc3)cc2-c2ccccc2)cc1 +495651,NS(=O)(=O)c1ccc(-n2nc(CCCNC(=O)Nc3ccc(C(F)(F)F)cc3)cc2-c2ccccc2)cc1,578.1246,[M+Cl]-,60.0,val,NS(=O)(=O)c1ccc(-n2nc(CCCNC(=O)Nc3ccc(C(F)(F)F)cc3)cc2-c2ccccc2)cc1 +495652,NS(=O)(=O)c1ccc(-n2nc(CCCNC(=O)Nc3ccc(C(F)(F)F)cc3)cc2-c2ccccc2)cc1,578.1246,[M+Cl]-,30.0,val,NS(=O)(=O)c1ccc(-n2nc(CCCNC(=O)Nc3ccc(C(F)(F)F)cc3)cc2-c2ccccc2)cc1 +495653,NS(=O)(=O)c1ccc(-n2nc(CCCNC(=O)Nc3ccc(C(F)(F)F)cc3)cc2-c2ccccc2)cc1,578.1246,[M+Cl]-,20.0,val,NS(=O)(=O)c1ccc(-n2nc(CCCNC(=O)Nc3ccc(C(F)(F)F)cc3)cc2-c2ccccc2)cc1 +495654,NS(=O)(=O)c1ccc(-n2nc(CCCNC(=O)Nc3ccc(C(F)(F)F)cc3)cc2-c2ccccc2)cc1,588.1534,[M+FA]-,20.0,val,NS(=O)(=O)c1ccc(-n2nc(CCCNC(=O)Nc3ccc(C(F)(F)F)cc3)cc2-c2ccccc2)cc1 +495655,NS(=O)(=O)c1ccc(-n2nc(CCCNC(=O)Nc3ccc(C(F)(F)F)cc3)cc2-c2ccccc2)cc1,588.1534,[M+FA]-,20.0,val,NS(=O)(=O)c1ccc(-n2nc(CCCNC(=O)Nc3ccc(C(F)(F)F)cc3)cc2-c2ccccc2)cc1 +495656,NS(=O)(=O)c1ccc(-n2nc(CCCNC(=O)Nc3ccc(C(F)(F)F)cc3)cc2-c2ccccc2)cc1,588.1534,[M+FA]-,60.0,val,NS(=O)(=O)c1ccc(-n2nc(CCCNC(=O)Nc3ccc(C(F)(F)F)cc3)cc2-c2ccccc2)cc1 +495657,NS(=O)(=O)c1ccc(-n2nc(CCCNC(=O)Nc3ccc(C(F)(F)F)cc3)cc2-c2ccccc2)cc1,588.1534,[M+FA]-,15.0,val,NS(=O)(=O)c1ccc(-n2nc(CCCNC(=O)Nc3ccc(C(F)(F)F)cc3)cc2-c2ccccc2)cc1 +495658,NS(=O)(=O)c1ccc(-n2nc(CCCNC(=O)Nc3ccc(C(F)(F)F)cc3)cc2-c2ccccc2)cc1,588.1534,[M+FA]-,20.0,val,NS(=O)(=O)c1ccc(-n2nc(CCCNC(=O)Nc3ccc(C(F)(F)F)cc3)cc2-c2ccccc2)cc1 +495659,NS(=O)(=O)c1ccc(-n2nc(CCCNC(=O)Nc3ccc(C(F)(F)F)cc3)cc2-c2ccccc2)cc1,588.1534,[M+FA]-,60.0,val,NS(=O)(=O)c1ccc(-n2nc(CCCNC(=O)Nc3ccc(C(F)(F)F)cc3)cc2-c2ccccc2)cc1 +495660,NS(=O)(=O)c1ccc(-n2nc(CCCNC(=O)Nc3ccc(C(F)(F)F)cc3)cc2-c2ccccc2)cc1,588.1534,[M+FA]-,15.0,val,NS(=O)(=O)c1ccc(-n2nc(CCCNC(=O)Nc3ccc(C(F)(F)F)cc3)cc2-c2ccccc2)cc1 +495661,NS(=O)(=O)c1ccc(-n2nc(CCCNC(=O)Nc3ccc(C(F)(F)F)cc3)cc2-c2ccccc2)cc1,588.1534,[M+FA]-,20.0,val,NS(=O)(=O)c1ccc(-n2nc(CCCNC(=O)Nc3ccc(C(F)(F)F)cc3)cc2-c2ccccc2)cc1 +495662,NS(=O)(=O)c1ccc(-n2nc(CCCNC(=O)Nc3ccc(C(F)(F)F)cc3)cc2-c2ccccc2)cc1,544.16247,[M+H]+,20.0,val,NS(=O)(=O)c1ccc(-n2nc(CCCNC(=O)Nc3ccc(C(F)(F)F)cc3)cc2-c2ccccc2)cc1 +495663,NS(=O)(=O)c1ccc(-n2nc(CCCNC(=O)Nc3ccc(C(F)(F)F)cc3)cc2-c2ccccc2)cc1,544.16247,[M+H]+,20.0,val,NS(=O)(=O)c1ccc(-n2nc(CCCNC(=O)Nc3ccc(C(F)(F)F)cc3)cc2-c2ccccc2)cc1 +495664,NS(=O)(=O)c1ccc(-n2nc(CCCNC(=O)Nc3ccc(C(F)(F)F)cc3)cc2-c2ccccc2)cc1,544.16247,[M+H]+,60.0,val,NS(=O)(=O)c1ccc(-n2nc(CCCNC(=O)Nc3ccc(C(F)(F)F)cc3)cc2-c2ccccc2)cc1 +495665,NS(=O)(=O)c1ccc(-n2nc(CCCNC(=O)Nc3ccc(C(F)(F)F)cc3)cc2-c2ccccc2)cc1,544.16247,[M+H]+,30.0,val,NS(=O)(=O)c1ccc(-n2nc(CCCNC(=O)Nc3ccc(C(F)(F)F)cc3)cc2-c2ccccc2)cc1 +495666,NS(=O)(=O)c1ccc(-n2nc(CCCNC(=O)Nc3ccc(C(F)(F)F)cc3)cc2-c2ccccc2)cc1,544.16247,[M+H]+,20.0,val,NS(=O)(=O)c1ccc(-n2nc(CCCNC(=O)Nc3ccc(C(F)(F)F)cc3)cc2-c2ccccc2)cc1 +495667,O=C(NCc1ccc2c(c1)OCO2)C1CCCN(c2nccn3nc(-c4ccc(F)cc4)cc23)C1,518.18452,[M+FA]-,20.0,val,O=C(NCc1ccc2c(c1)OCO2)C1CCCN(c2nccn3nc(-c4ccc(F)cc4)cc23)C1 +495668,O=C(NCc1ccc2c(c1)OCO2)C1CCCN(c2nccn3nc(-c4ccc(F)cc4)cc23)C1,518.18452,[M+FA]-,20.0,val,O=C(NCc1ccc2c(c1)OCO2)C1CCCN(c2nccn3nc(-c4ccc(F)cc4)cc23)C1 +495669,O=C(NCc1ccc2c(c1)OCO2)C1CCCN(c2nccn3nc(-c4ccc(F)cc4)cc23)C1,518.18452,[M+FA]-,60.0,val,O=C(NCc1ccc2c(c1)OCO2)C1CCCN(c2nccn3nc(-c4ccc(F)cc4)cc23)C1 +495670,O=C(NCc1ccc2c(c1)OCO2)C1CCCN(c2nccn3nc(-c4ccc(F)cc4)cc23)C1,518.18452,[M+FA]-,15.0,val,O=C(NCc1ccc2c(c1)OCO2)C1CCCN(c2nccn3nc(-c4ccc(F)cc4)cc23)C1 +495671,O=C(NCc1ccc2c(c1)OCO2)C1CCCN(c2nccn3nc(-c4ccc(F)cc4)cc23)C1,518.18452,[M+FA]-,20.0,val,O=C(NCc1ccc2c(c1)OCO2)C1CCCN(c2nccn3nc(-c4ccc(F)cc4)cc23)C1 +495672,O=C(NCc1ccc2c(c1)OCO2)C1CCCN(c2nccn3nc(-c4ccc(F)cc4)cc23)C1,518.18452,[M+FA]-,60.0,val,O=C(NCc1ccc2c(c1)OCO2)C1CCCN(c2nccn3nc(-c4ccc(F)cc4)cc23)C1 +495673,O=C(NCc1ccc2c(c1)OCO2)C1CCCN(c2nccn3nc(-c4ccc(F)cc4)cc23)C1,518.18452,[M+FA]-,15.0,val,O=C(NCc1ccc2c(c1)OCO2)C1CCCN(c2nccn3nc(-c4ccc(F)cc4)cc23)C1 +495674,O=C(NCc1ccc2c(c1)OCO2)C1CCCN(c2nccn3nc(-c4ccc(F)cc4)cc23)C1,518.18452,[M+FA]-,20.0,val,O=C(NCc1ccc2c(c1)OCO2)C1CCCN(c2nccn3nc(-c4ccc(F)cc4)cc23)C1 +495675,O=C(NCc1ccc2c(c1)OCO2)C1CCCN(c2nccn3nc(-c4ccc(F)cc4)cc23)C1,474.19359,[M+H]+,20.0,val,O=C(NCc1ccc2c(c1)OCO2)C1CCCN(c2nccn3nc(-c4ccc(F)cc4)cc23)C1 +495676,O=C(NCc1ccc2c(c1)OCO2)C1CCCN(c2nccn3nc(-c4ccc(F)cc4)cc23)C1,474.19359,[M+H]+,20.0,val,O=C(NCc1ccc2c(c1)OCO2)C1CCCN(c2nccn3nc(-c4ccc(F)cc4)cc23)C1 +495677,O=C(NCc1ccc2c(c1)OCO2)C1CCCN(c2nccn3nc(-c4ccc(F)cc4)cc23)C1,474.19359,[M+H]+,45.0,val,O=C(NCc1ccc2c(c1)OCO2)C1CCCN(c2nccn3nc(-c4ccc(F)cc4)cc23)C1 +495678,O=C(NCc1ccc2c(c1)OCO2)C1CCCN(c2nccn3nc(-c4ccc(F)cc4)cc23)C1,474.19359,[M+H]+,60.0,val,O=C(NCc1ccc2c(c1)OCO2)C1CCCN(c2nccn3nc(-c4ccc(F)cc4)cc23)C1 +495679,O=C(NCc1ccc2c(c1)OCO2)C1CCCN(c2nccn3nc(-c4ccc(F)cc4)cc23)C1,474.19359,[M+H]+,20.0,val,O=C(NCc1ccc2c(c1)OCO2)C1CCCN(c2nccn3nc(-c4ccc(F)cc4)cc23)C1 +495680,O=C(NCc1ccc2c(c1)OCO2)C1CCCN(c2nccn3nc(-c4ccc(F)cc4)cc23)C1,474.19359,[M+H]+,45.0,val,O=C(NCc1ccc2c(c1)OCO2)C1CCCN(c2nccn3nc(-c4ccc(F)cc4)cc23)C1 +495681,O=C(NCc1ccc2c(c1)OCO2)C1CCCN(c2nccn3nc(-c4ccc(F)cc4)cc23)C1,474.19359,[M+H]+,60.0,val,O=C(NCc1ccc2c(c1)OCO2)C1CCCN(c2nccn3nc(-c4ccc(F)cc4)cc23)C1 +495682,O=C(NCc1ccc2c(c1)OCO2)C1CCCN(c2nccn3nc(-c4ccc(F)cc4)cc23)C1,474.19359,[M+H]+,20.0,val,O=C(NCc1ccc2c(c1)OCO2)C1CCCN(c2nccn3nc(-c4ccc(F)cc4)cc23)C1 +495683,Cc1cc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1cc(N2CCN(C3CC3)CC2)ncc1,526.21728,[M+H]+,20.0,val,Cc1cc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1ccnc(N2CCN(C3CC3)CC2)c1 +495684,Cc1cc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1cc(N2CCN(C3CC3)CC2)ncc1,526.21728,[M+H]+,20.0,val,Cc1cc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1ccnc(N2CCN(C3CC3)CC2)c1 +495685,Cc1cc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1cc(N2CCN(C3CC3)CC2)ncc1,526.21728,[M+H]+,30.0,val,Cc1cc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1ccnc(N2CCN(C3CC3)CC2)c1 +495686,Cc1cc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1cc(N2CCN(C3CC3)CC2)ncc1,526.21728,[M+H]+,60.0,val,Cc1cc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1ccnc(N2CCN(C3CC3)CC2)c1 +495687,Cc1cc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1cc(N2CCN(C3CC3)CC2)ncc1,526.21728,[M+H]+,20.0,val,Cc1cc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1ccnc(N2CCN(C3CC3)CC2)c1 +495688,Cc1cc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1cc(N2CCN(C3CC3)CC2)ncc1,526.21728,[M+H]+,45.0,val,Cc1cc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1ccnc(N2CCN(C3CC3)CC2)c1 +495689,Cc1cc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1cc(N2CCN(C3CC3)CC2)ncc1,526.21728,[M+H]+,60.0,val,Cc1cc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1ccnc(N2CCN(C3CC3)CC2)c1 +495690,Cc1cc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1cc(N2CCN(C3CC3)CC2)ncc1,526.21728,[M+H]+,20.0,val,Cc1cc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1ccnc(N2CCN(C3CC3)CC2)c1 +495691,O=C1Cc2cc(S(=O)(=O)NCCC(c3ccccc3)c3ccccc3)cc3c2N1CCC3,445.15914,[M-H]-,20.0,val,O=C1Cc2cc(S(=O)(=O)NCCC(c3ccccc3)c3ccccc3)cc3c2N1CCC3 +495692,O=C1Cc2cc(S(=O)(=O)NCCC(c3ccccc3)c3ccccc3)cc3c2N1CCC3,445.15914,[M-H]-,20.0,val,O=C1Cc2cc(S(=O)(=O)NCCC(c3ccccc3)c3ccccc3)cc3c2N1CCC3 +495693,O=C1Cc2cc(S(=O)(=O)NCCC(c3ccccc3)c3ccccc3)cc3c2N1CCC3,445.15914,[M-H]-,60.0,val,O=C1Cc2cc(S(=O)(=O)NCCC(c3ccccc3)c3ccccc3)cc3c2N1CCC3 +495694,O=C1Cc2cc(S(=O)(=O)NCCC(c3ccccc3)c3ccccc3)cc3c2N1CCC3,445.15914,[M-H]-,20.0,val,O=C1Cc2cc(S(=O)(=O)NCCC(c3ccccc3)c3ccccc3)cc3c2N1CCC3 +495695,O=C1Cc2cc(S(=O)(=O)NCCC(c3ccccc3)c3ccccc3)cc3c2N1CCC3,445.15914,[M-H]-,45.0,val,O=C1Cc2cc(S(=O)(=O)NCCC(c3ccccc3)c3ccccc3)cc3c2N1CCC3 +495696,O=C1Cc2cc(S(=O)(=O)NCCC(c3ccccc3)c3ccccc3)cc3c2N1CCC3,445.15914,[M-H]-,60.0,val,O=C1Cc2cc(S(=O)(=O)NCCC(c3ccccc3)c3ccccc3)cc3c2N1CCC3 +495697,O=C1Cc2cc(S(=O)(=O)NCCC(c3ccccc3)c3ccccc3)cc3c2N1CCC3,445.15914,[M-H]-,20.0,val,O=C1Cc2cc(S(=O)(=O)NCCC(c3ccccc3)c3ccccc3)cc3c2N1CCC3 +495698,O=C1Cc2cc(S(=O)(=O)NCCC(c3ccccc3)c3ccccc3)cc3c2N1CCC3,481.13581,[M+Cl]-,20.0,val,O=C1Cc2cc(S(=O)(=O)NCCC(c3ccccc3)c3ccccc3)cc3c2N1CCC3 +495699,O=C1Cc2cc(S(=O)(=O)NCCC(c3ccccc3)c3ccccc3)cc3c2N1CCC3,481.13581,[M+Cl]-,60.0,val,O=C1Cc2cc(S(=O)(=O)NCCC(c3ccccc3)c3ccccc3)cc3c2N1CCC3 +495700,O=C1Cc2cc(S(=O)(=O)NCCC(c3ccccc3)c3ccccc3)cc3c2N1CCC3,491.16462,[M+FA]-,20.0,val,O=C1Cc2cc(S(=O)(=O)NCCC(c3ccccc3)c3ccccc3)cc3c2N1CCC3 +495701,O=C1Cc2cc(S(=O)(=O)NCCC(c3ccccc3)c3ccccc3)cc3c2N1CCC3,491.16462,[M+FA]-,20.0,val,O=C1Cc2cc(S(=O)(=O)NCCC(c3ccccc3)c3ccccc3)cc3c2N1CCC3 +495702,O=C1Cc2cc(S(=O)(=O)NCCC(c3ccccc3)c3ccccc3)cc3c2N1CCC3,491.16462,[M+FA]-,60.0,val,O=C1Cc2cc(S(=O)(=O)NCCC(c3ccccc3)c3ccccc3)cc3c2N1CCC3 +495703,O=C1Cc2cc(S(=O)(=O)NCCC(c3ccccc3)c3ccccc3)cc3c2N1CCC3,491.16462,[M+FA]-,15.0,val,O=C1Cc2cc(S(=O)(=O)NCCC(c3ccccc3)c3ccccc3)cc3c2N1CCC3 +495704,O=C1Cc2cc(S(=O)(=O)NCCC(c3ccccc3)c3ccccc3)cc3c2N1CCC3,491.16462,[M+FA]-,20.0,val,O=C1Cc2cc(S(=O)(=O)NCCC(c3ccccc3)c3ccccc3)cc3c2N1CCC3 +495705,O=C1Cc2cc(S(=O)(=O)NCCC(c3ccccc3)c3ccccc3)cc3c2N1CCC3,447.17369,[M+H]+,20.0,val,O=C1Cc2cc(S(=O)(=O)NCCC(c3ccccc3)c3ccccc3)cc3c2N1CCC3 +495706,O=C1Cc2cc(S(=O)(=O)NCCC(c3ccccc3)c3ccccc3)cc3c2N1CCC3,447.17369,[M+H]+,20.0,val,O=C1Cc2cc(S(=O)(=O)NCCC(c3ccccc3)c3ccccc3)cc3c2N1CCC3 +495707,O=C1Cc2cc(S(=O)(=O)NCCC(c3ccccc3)c3ccccc3)cc3c2N1CCC3,447.17369,[M+H]+,60.0,val,O=C1Cc2cc(S(=O)(=O)NCCC(c3ccccc3)c3ccccc3)cc3c2N1CCC3 +495708,O=C1Cc2cc(S(=O)(=O)NCCC(c3ccccc3)c3ccccc3)cc3c2N1CCC3,447.17369,[M+H]+,30.0,val,O=C1Cc2cc(S(=O)(=O)NCCC(c3ccccc3)c3ccccc3)cc3c2N1CCC3 +495709,O=C1Cc2cc(S(=O)(=O)NCCC(c3ccccc3)c3ccccc3)cc3c2N1CCC3,447.17369,[M+H]+,20.0,val,O=C1Cc2cc(S(=O)(=O)NCCC(c3ccccc3)c3ccccc3)cc3c2N1CCC3 +495710,COC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(NS(=O)(=O)O)cc1)c1csc(-c2cccs2)n1,585.09417,[M-H]-,20.0,val,COC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(NS(=O)(=O)O)cc1)c1csc(-c2cccs2)n1 +495711,COC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(NS(=O)(=O)O)cc1)c1csc(-c2cccs2)n1,585.09417,[M-H]-,20.0,val,COC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(NS(=O)(=O)O)cc1)c1csc(-c2cccs2)n1 +495712,COC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(NS(=O)(=O)O)cc1)c1csc(-c2cccs2)n1,585.09417,[M-H]-,60.0,val,COC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(NS(=O)(=O)O)cc1)c1csc(-c2cccs2)n1 +495713,COC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(NS(=O)(=O)O)cc1)c1csc(-c2cccs2)n1,585.09417,[M-H]-,30.0,val,COC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(NS(=O)(=O)O)cc1)c1csc(-c2cccs2)n1 +495714,COC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(NS(=O)(=O)O)cc1)c1csc(-c2cccs2)n1,585.09417,[M-H]-,20.0,val,COC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(NS(=O)(=O)O)cc1)c1csc(-c2cccs2)n1 +495715,COC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(NS(=O)(=O)O)cc1)c1csc(-c2cccs2)n1,587.10872,[M+H]+,20.0,val,COC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(NS(=O)(=O)O)cc1)c1csc(-c2cccs2)n1 +495716,COC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(NS(=O)(=O)O)cc1)c1csc(-c2cccs2)n1,587.10872,[M+H]+,20.0,val,COC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(NS(=O)(=O)O)cc1)c1csc(-c2cccs2)n1 +495717,COC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(NS(=O)(=O)O)cc1)c1csc(-c2cccs2)n1,587.10872,[M+H]+,60.0,val,COC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(NS(=O)(=O)O)cc1)c1csc(-c2cccs2)n1 +495718,COC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(NS(=O)(=O)O)cc1)c1csc(-c2cccs2)n1,587.10872,[M+H]+,30.0,val,COC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(NS(=O)(=O)O)cc1)c1csc(-c2cccs2)n1 +495719,COC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(NS(=O)(=O)O)cc1)c1csc(-c2cccs2)n1,587.10872,[M+H]+,20.0,val,COC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(NS(=O)(=O)O)cc1)c1csc(-c2cccs2)n1 +495720,C=CC(=O)Nc1cc(Oc2c3occc3nc(Nc3ccc(N4CCN(C)CC4)cc3)n2)ccc1,471.21391,[M+H]+,20.0,val,C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3ccoc23)c1 +495721,C=CC(=O)Nc1cc(Oc2c3occc3nc(Nc3ccc(N4CCN(C)CC4)cc3)n2)ccc1,471.21391,[M+H]+,60.0,val,C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3ccoc23)c1 +495722,C=CC(=O)Nc1cc(Oc2c3occc3nc(Nc3ccc(N4CCN(C)CC4)cc3)n2)ccc1,471.21391,[M+H]+,45.0,val,C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3ccoc23)c1 +495723,Cc1nc(N2CCN(Cc3ccccc3)CC2)nc2c1C(=O)CC(c1ccc(Cl)cc1)C2,447.19461,[M+H]+,20.0,val,Cc1nc(N2CCN(Cc3ccccc3)CC2)nc2c1C(=O)CC(c1ccc(Cl)cc1)C2 +495724,Cc1nc(N2CCN(Cc3ccccc3)CC2)nc2c1C(=O)CC(c1ccc(Cl)cc1)C2,447.19461,[M+H]+,20.0,val,Cc1nc(N2CCN(Cc3ccccc3)CC2)nc2c1C(=O)CC(c1ccc(Cl)cc1)C2 +495725,Cc1nc(N2CCN(Cc3ccccc3)CC2)nc2c1C(=O)CC(c1ccc(Cl)cc1)C2,447.19461,[M+H]+,45.0,val,Cc1nc(N2CCN(Cc3ccccc3)CC2)nc2c1C(=O)CC(c1ccc(Cl)cc1)C2 +495726,Cc1nc(N2CCN(Cc3ccccc3)CC2)nc2c1C(=O)CC(c1ccc(Cl)cc1)C2,447.19461,[M+H]+,60.0,val,Cc1nc(N2CCN(Cc3ccccc3)CC2)nc2c1C(=O)CC(c1ccc(Cl)cc1)C2 +495727,Cc1nc(N2CCN(Cc3ccccc3)CC2)nc2c1C(=O)CC(c1ccc(Cl)cc1)C2,447.19461,[M+H]+,20.0,val,Cc1nc(N2CCN(Cc3ccccc3)CC2)nc2c1C(=O)CC(c1ccc(Cl)cc1)C2 +495728,CC(=O)c1cc(NC(=O)Cn2nc(-c3c(C)ccc(C)c3)c3c(CCCC3)c2=O)ccc1,428.19797,[M-H]-,20.0,val,CC(=O)c1cccc(NC(=O)Cn2nc(-c3cc(C)ccc3C)c3c(c2=O)CCCC3)c1 +495729,CC(=O)c1cc(NC(=O)Cn2nc(-c3c(C)ccc(C)c3)c3c(CCCC3)c2=O)ccc1,428.19797,[M-H]-,20.0,val,CC(=O)c1cccc(NC(=O)Cn2nc(-c3cc(C)ccc3C)c3c(c2=O)CCCC3)c1 +495730,CC(=O)c1cc(NC(=O)Cn2nc(-c3c(C)ccc(C)c3)c3c(CCCC3)c2=O)ccc1,428.19797,[M-H]-,60.0,val,CC(=O)c1cccc(NC(=O)Cn2nc(-c3cc(C)ccc3C)c3c(c2=O)CCCC3)c1 +495731,CC(=O)c1cc(NC(=O)Cn2nc(-c3c(C)ccc(C)c3)c3c(CCCC3)c2=O)ccc1,428.19797,[M-H]-,30.0,val,CC(=O)c1cccc(NC(=O)Cn2nc(-c3cc(C)ccc3C)c3c(c2=O)CCCC3)c1 +495732,CC(=O)c1cc(NC(=O)Cn2nc(-c3c(C)ccc(C)c3)c3c(CCCC3)c2=O)ccc1,428.19797,[M-H]-,20.0,val,CC(=O)c1cccc(NC(=O)Cn2nc(-c3cc(C)ccc3C)c3c(c2=O)CCCC3)c1 +495733,CC(=O)c1cc(NC(=O)Cn2nc(-c3c(C)ccc(C)c3)c3c(CCCC3)c2=O)ccc1,428.19797,[M-H]-,60.0,val,CC(=O)c1cccc(NC(=O)Cn2nc(-c3cc(C)ccc3C)c3c(c2=O)CCCC3)c1 +495734,CC(=O)c1cc(NC(=O)Cn2nc(-c3c(C)ccc(C)c3)c3c(CCCC3)c2=O)ccc1,428.19797,[M-H]-,30.0,val,CC(=O)c1cccc(NC(=O)Cn2nc(-c3cc(C)ccc3C)c3c(c2=O)CCCC3)c1 +495735,CC(=O)c1cc(NC(=O)Cn2nc(-c3c(C)ccc(C)c3)c3c(CCCC3)c2=O)ccc1,428.19797,[M-H]-,20.0,val,CC(=O)c1cccc(NC(=O)Cn2nc(-c3cc(C)ccc3C)c3c(c2=O)CCCC3)c1 +495736,CC(=O)c1cc(NC(=O)Cn2nc(-c3c(C)ccc(C)c3)c3c(CCCC3)c2=O)ccc1,464.17464,[M+Cl]-,20.0,val,CC(=O)c1cccc(NC(=O)Cn2nc(-c3cc(C)ccc3C)c3c(c2=O)CCCC3)c1 +495737,CC(=O)c1cc(NC(=O)Cn2nc(-c3c(C)ccc(C)c3)c3c(CCCC3)c2=O)ccc1,464.17464,[M+Cl]-,20.0,val,CC(=O)c1cccc(NC(=O)Cn2nc(-c3cc(C)ccc3C)c3c(c2=O)CCCC3)c1 +495738,CC(=O)c1cc(NC(=O)Cn2nc(-c3c(C)ccc(C)c3)c3c(CCCC3)c2=O)ccc1,464.17464,[M+Cl]-,15.0,val,CC(=O)c1cccc(NC(=O)Cn2nc(-c3cc(C)ccc3C)c3c(c2=O)CCCC3)c1 +495739,CC(=O)c1cc(NC(=O)Cn2nc(-c3c(C)ccc(C)c3)c3c(CCCC3)c2=O)ccc1,464.17464,[M+Cl]-,20.0,val,CC(=O)c1cccc(NC(=O)Cn2nc(-c3cc(C)ccc3C)c3c(c2=O)CCCC3)c1 +495740,CC(=O)c1cc(NC(=O)Cn2nc(-c3c(C)ccc(C)c3)c3c(CCCC3)c2=O)ccc1,474.20344,[M+FA]-,20.0,val,CC(=O)c1cccc(NC(=O)Cn2nc(-c3cc(C)ccc3C)c3c(c2=O)CCCC3)c1 +495741,CC(=O)c1cc(NC(=O)Cn2nc(-c3c(C)ccc(C)c3)c3c(CCCC3)c2=O)ccc1,474.20344,[M+FA]-,20.0,val,CC(=O)c1cccc(NC(=O)Cn2nc(-c3cc(C)ccc3C)c3c(c2=O)CCCC3)c1 +495742,CC(=O)c1cc(NC(=O)Cn2nc(-c3c(C)ccc(C)c3)c3c(CCCC3)c2=O)ccc1,474.20344,[M+FA]-,60.0,val,CC(=O)c1cccc(NC(=O)Cn2nc(-c3cc(C)ccc3C)c3c(c2=O)CCCC3)c1 +495743,CC(=O)c1cc(NC(=O)Cn2nc(-c3c(C)ccc(C)c3)c3c(CCCC3)c2=O)ccc1,474.20344,[M+FA]-,15.0,val,CC(=O)c1cccc(NC(=O)Cn2nc(-c3cc(C)ccc3C)c3c(c2=O)CCCC3)c1 +495744,CC(=O)c1cc(NC(=O)Cn2nc(-c3c(C)ccc(C)c3)c3c(CCCC3)c2=O)ccc1,474.20344,[M+FA]-,20.0,val,CC(=O)c1cccc(NC(=O)Cn2nc(-c3cc(C)ccc3C)c3c(c2=O)CCCC3)c1 +495745,CC(=O)c1cc(NC(=O)Cn2nc(-c3c(C)ccc(C)c3)c3c(CCCC3)c2=O)ccc1,430.21252,[M+H]+,20.0,val,CC(=O)c1cccc(NC(=O)Cn2nc(-c3cc(C)ccc3C)c3c(c2=O)CCCC3)c1 +495746,CC(=O)c1cc(NC(=O)Cn2nc(-c3c(C)ccc(C)c3)c3c(CCCC3)c2=O)ccc1,430.21252,[M+H]+,20.0,val,CC(=O)c1cccc(NC(=O)Cn2nc(-c3cc(C)ccc3C)c3c(c2=O)CCCC3)c1 +495747,CC(=O)c1cc(NC(=O)Cn2nc(-c3c(C)ccc(C)c3)c3c(CCCC3)c2=O)ccc1,430.21252,[M+H]+,60.0,val,CC(=O)c1cccc(NC(=O)Cn2nc(-c3cc(C)ccc3C)c3c(c2=O)CCCC3)c1 +495748,CC(=O)c1cc(NC(=O)Cn2nc(-c3c(C)ccc(C)c3)c3c(CCCC3)c2=O)ccc1,430.21252,[M+H]+,15.0,val,CC(=O)c1cccc(NC(=O)Cn2nc(-c3cc(C)ccc3C)c3c(c2=O)CCCC3)c1 +495749,CC(=O)c1cc(NC(=O)Cn2nc(-c3c(C)ccc(C)c3)c3c(CCCC3)c2=O)ccc1,430.21252,[M+H]+,20.0,val,CC(=O)c1cccc(NC(=O)Cn2nc(-c3cc(C)ccc3C)c3c(c2=O)CCCC3)c1 +495750,CC(=O)c1cc(NC(=O)Cn2nc(-c3c(C)ccc(C)c3)c3c(CCCC3)c2=O)ccc1,430.21252,[M+H]+,60.0,val,CC(=O)c1cccc(NC(=O)Cn2nc(-c3cc(C)ccc3C)c3c(c2=O)CCCC3)c1 +495751,CC(=O)c1cc(NC(=O)Cn2nc(-c3c(C)ccc(C)c3)c3c(CCCC3)c2=O)ccc1,430.21252,[M+H]+,15.0,val,CC(=O)c1cccc(NC(=O)Cn2nc(-c3cc(C)ccc3C)c3c(c2=O)CCCC3)c1 +495752,CC(=O)c1cc(NC(=O)Cn2nc(-c3c(C)ccc(C)c3)c3c(CCCC3)c2=O)ccc1,430.21252,[M+H]+,20.0,val,CC(=O)c1cccc(NC(=O)Cn2nc(-c3cc(C)ccc3C)c3c(c2=O)CCCC3)c1 +495753,COc1cn2c(cc1=O)C(=O)N(CCNC(=O)CC(c1ccccc1)c1ccccc1)CC2,490.19836,[M+FA]-,20.0,val,COc1cn2c(cc1=O)C(=O)N(CCNC(=O)CC(c1ccccc1)c1ccccc1)CC2 +495754,COc1cn2c(cc1=O)C(=O)N(CCNC(=O)CC(c1ccccc1)c1ccccc1)CC2,490.19836,[M+FA]-,20.0,val,COc1cn2c(cc1=O)C(=O)N(CCNC(=O)CC(c1ccccc1)c1ccccc1)CC2 +495755,COc1cn2c(cc1=O)C(=O)N(CCNC(=O)CC(c1ccccc1)c1ccccc1)CC2,490.19836,[M+FA]-,60.0,val,COc1cn2c(cc1=O)C(=O)N(CCNC(=O)CC(c1ccccc1)c1ccccc1)CC2 +495756,COc1cn2c(cc1=O)C(=O)N(CCNC(=O)CC(c1ccccc1)c1ccccc1)CC2,490.19836,[M+FA]-,15.0,val,COc1cn2c(cc1=O)C(=O)N(CCNC(=O)CC(c1ccccc1)c1ccccc1)CC2 +495757,COc1cn2c(cc1=O)C(=O)N(CCNC(=O)CC(c1ccccc1)c1ccccc1)CC2,490.19836,[M+FA]-,20.0,val,COc1cn2c(cc1=O)C(=O)N(CCNC(=O)CC(c1ccccc1)c1ccccc1)CC2 +495758,COc1cn2c(cc1=O)C(=O)N(CCNC(=O)CC(c1ccccc1)c1ccccc1)CC2,490.19836,[M+FA]-,60.0,val,COc1cn2c(cc1=O)C(=O)N(CCNC(=O)CC(c1ccccc1)c1ccccc1)CC2 +495759,COc1cn2c(cc1=O)C(=O)N(CCNC(=O)CC(c1ccccc1)c1ccccc1)CC2,490.19836,[M+FA]-,20.0,val,COc1cn2c(cc1=O)C(=O)N(CCNC(=O)CC(c1ccccc1)c1ccccc1)CC2 +495760,COc1cn2c(cc1=O)C(=O)N(CCNC(=O)CC(c1ccccc1)c1ccccc1)CC2,490.19836,[M+FA]-,15.0,val,COc1cn2c(cc1=O)C(=O)N(CCNC(=O)CC(c1ccccc1)c1ccccc1)CC2 +495761,COc1ccc(N2CC(NC(=O)NC(c3ccccc3)c3ccccc3)CC2=O)cc1OC,444.19288,[M-H]-,20.0,val,COc1ccc(N2CC(NC(=O)NC(c3ccccc3)c3ccccc3)CC2=O)cc1OC +495762,COc1ccc(N2CC(NC(=O)NC(c3ccccc3)c3ccccc3)CC2=O)cc1OC,444.19288,[M-H]-,20.0,val,COc1ccc(N2CC(NC(=O)NC(c3ccccc3)c3ccccc3)CC2=O)cc1OC +495763,COc1ccc(N2CC(NC(=O)NC(c3ccccc3)c3ccccc3)CC2=O)cc1OC,444.19288,[M-H]-,60.0,val,COc1ccc(N2CC(NC(=O)NC(c3ccccc3)c3ccccc3)CC2=O)cc1OC +495764,COc1ccc(N2CC(NC(=O)NC(c3ccccc3)c3ccccc3)CC2=O)cc1OC,444.19288,[M-H]-,30.0,val,COc1ccc(N2CC(NC(=O)NC(c3ccccc3)c3ccccc3)CC2=O)cc1OC +495765,COc1ccc(N2CC(NC(=O)NC(c3ccccc3)c3ccccc3)CC2=O)cc1OC,444.19288,[M-H]-,20.0,val,COc1ccc(N2CC(NC(=O)NC(c3ccccc3)c3ccccc3)CC2=O)cc1OC +495766,COc1ccc(N2CC(NC(=O)NC(c3ccccc3)c3ccccc3)CC2=O)cc1OC,480.16956,[M+Cl]-,20.0,val,COc1ccc(N2CC(NC(=O)NC(c3ccccc3)c3ccccc3)CC2=O)cc1OC +495767,COc1ccc(N2CC(NC(=O)NC(c3ccccc3)c3ccccc3)CC2=O)cc1OC,480.16956,[M+Cl]-,15.0,val,COc1ccc(N2CC(NC(=O)NC(c3ccccc3)c3ccccc3)CC2=O)cc1OC +495768,COc1ccc(N2CC(NC(=O)NC(c3ccccc3)c3ccccc3)CC2=O)cc1OC,480.16956,[M+Cl]-,20.0,val,COc1ccc(N2CC(NC(=O)NC(c3ccccc3)c3ccccc3)CC2=O)cc1OC +495769,COc1ccc(N2CC(NC(=O)NC(c3ccccc3)c3ccccc3)CC2=O)cc1OC,490.19836,[M+FA]-,20.0,val,COc1ccc(N2CC(NC(=O)NC(c3ccccc3)c3ccccc3)CC2=O)cc1OC +495770,COc1ccc(N2CC(NC(=O)NC(c3ccccc3)c3ccccc3)CC2=O)cc1OC,490.19836,[M+FA]-,20.0,val,COc1ccc(N2CC(NC(=O)NC(c3ccccc3)c3ccccc3)CC2=O)cc1OC +495771,COc1ccc(N2CC(NC(=O)NC(c3ccccc3)c3ccccc3)CC2=O)cc1OC,490.19836,[M+FA]-,60.0,val,COc1ccc(N2CC(NC(=O)NC(c3ccccc3)c3ccccc3)CC2=O)cc1OC +495772,COc1ccc(N2CC(NC(=O)NC(c3ccccc3)c3ccccc3)CC2=O)cc1OC,490.19836,[M+FA]-,15.0,val,COc1ccc(N2CC(NC(=O)NC(c3ccccc3)c3ccccc3)CC2=O)cc1OC +495773,COc1ccc(N2CC(NC(=O)NC(c3ccccc3)c3ccccc3)CC2=O)cc1OC,490.19836,[M+FA]-,20.0,val,COc1ccc(N2CC(NC(=O)NC(c3ccccc3)c3ccccc3)CC2=O)cc1OC +495774,COc1ccc(N2CC(NC(=O)NC(c3ccccc3)c3ccccc3)CC2=O)cc1OC,490.19836,[M+FA]-,20.0,val,COc1ccc(N2CC(NC(=O)NC(c3ccccc3)c3ccccc3)CC2=O)cc1OC +495775,COc1ccc(N2CC(NC(=O)NC(c3ccccc3)c3ccccc3)CC2=O)cc1OC,490.19836,[M+FA]-,15.0,val,COc1ccc(N2CC(NC(=O)NC(c3ccccc3)c3ccccc3)CC2=O)cc1OC +495776,COc1ccc(N2CC(NC(=O)NC(c3ccccc3)c3ccccc3)CC2=O)cc1OC,490.19836,[M+FA]-,60.0,val,COc1ccc(N2CC(NC(=O)NC(c3ccccc3)c3ccccc3)CC2=O)cc1OC +495777,COc1ccc(N2CC(NC(=O)NC(c3ccccc3)c3ccccc3)CC2=O)cc1OC,446.20743,[M+H]+,20.0,val,COc1ccc(N2CC(NC(=O)NC(c3ccccc3)c3ccccc3)CC2=O)cc1OC +495778,COc1ccc(N2CC(NC(=O)NC(c3ccccc3)c3ccccc3)CC2=O)cc1OC,446.20743,[M+H]+,20.0,val,COc1ccc(N2CC(NC(=O)NC(c3ccccc3)c3ccccc3)CC2=O)cc1OC +495779,COc1ccc(N2CC(NC(=O)NC(c3ccccc3)c3ccccc3)CC2=O)cc1OC,446.20743,[M+H]+,15.0,val,COc1ccc(N2CC(NC(=O)NC(c3ccccc3)c3ccccc3)CC2=O)cc1OC +495780,COc1ccc(N2CC(NC(=O)NC(c3ccccc3)c3ccccc3)CC2=O)cc1OC,446.20743,[M+H]+,60.0,val,COc1ccc(N2CC(NC(=O)NC(c3ccccc3)c3ccccc3)CC2=O)cc1OC +495781,COc1ccc(N2CC(NC(=O)NC(c3ccccc3)c3ccccc3)CC2=O)cc1OC,446.20743,[M+H]+,30.0,val,COc1ccc(N2CC(NC(=O)NC(c3ccccc3)c3ccccc3)CC2=O)cc1OC +495782,COc1ccc(N2CC(NC(=O)NC(c3ccccc3)c3ccccc3)CC2=O)cc1OC,446.20743,[M+H]+,20.0,val,COc1ccc(N2CC(NC(=O)NC(c3ccccc3)c3ccccc3)CC2=O)cc1OC +495783,COc1ccc(N2CC(NC(=O)NC(c3ccccc3)c3ccccc3)CC2=O)cc1OC,446.20743,[M+H]+,20.0,val,COc1ccc(N2CC(NC(=O)NC(c3ccccc3)c3ccccc3)CC2=O)cc1OC +495784,COc1ccc(N2CC(NC(=O)NC(c3ccccc3)c3ccccc3)CC2=O)cc1OC,446.20743,[M+H]+,60.0,val,COc1ccc(N2CC(NC(=O)NC(c3ccccc3)c3ccccc3)CC2=O)cc1OC +495785,Cc1oc2cc3oc(=O)c(CCC(=O)N4CCN(c5ccccn5)CC4)c(C)c3cc2c1C,410.18631,[M+H-2H2O]+,20.0,val,Cc1oc2cc3oc(=O)c(CCC(=O)N4CCN(c5ccccn5)CC4)c(C)c3cc2c1C +495786,Cc1oc2cc3oc(=O)c(CCC(=O)N4CCN(c5ccccn5)CC4)c(C)c3cc2c1C,410.18631,[M+H-2H2O]+,20.0,val,Cc1oc2cc3oc(=O)c(CCC(=O)N4CCN(c5ccccn5)CC4)c(C)c3cc2c1C +495787,Cc1oc2cc3oc(=O)c(CCC(=O)N4CCN(c5ccccn5)CC4)c(C)c3cc2c1C,410.18631,[M+H-2H2O]+,60.0,val,Cc1oc2cc3oc(=O)c(CCC(=O)N4CCN(c5ccccn5)CC4)c(C)c3cc2c1C +495788,Cc1oc2cc3oc(=O)c(CCC(=O)N4CCN(c5ccccn5)CC4)c(C)c3cc2c1C,410.18631,[M+H-2H2O]+,30.0,val,Cc1oc2cc3oc(=O)c(CCC(=O)N4CCN(c5ccccn5)CC4)c(C)c3cc2c1C +495789,Cc1oc2cc3oc(=O)c(CCC(=O)N4CCN(c5ccccn5)CC4)c(C)c3cc2c1C,410.18631,[M+H-2H2O]+,20.0,val,Cc1oc2cc3oc(=O)c(CCC(=O)N4CCN(c5ccccn5)CC4)c(C)c3cc2c1C +495790,Cc1oc2cc3oc(=O)c(CCC(=O)N4CCN(c5ccccn5)CC4)c(C)c3cc2c1C,410.18631,[M+H-2H2O]+,60.0,val,Cc1oc2cc3oc(=O)c(CCC(=O)N4CCN(c5ccccn5)CC4)c(C)c3cc2c1C +495791,Cc1oc2cc3oc(=O)c(CCC(=O)N4CCN(c5ccccn5)CC4)c(C)c3cc2c1C,410.18631,[M+H-2H2O]+,30.0,val,Cc1oc2cc3oc(=O)c(CCC(=O)N4CCN(c5ccccn5)CC4)c(C)c3cc2c1C +495792,Cc1oc2cc3oc(=O)c(CCC(=O)N4CCN(c5ccccn5)CC4)c(C)c3cc2c1C,410.18631,[M+H-2H2O]+,20.0,val,Cc1oc2cc3oc(=O)c(CCC(=O)N4CCN(c5ccccn5)CC4)c(C)c3cc2c1C +495793,Cc1oc2cc3oc(=O)c(CCC(=O)N4CCN(c5ccccn5)CC4)c(C)c3cc2c1C,446.20743,[M+H]+,20.0,val,Cc1oc2cc3oc(=O)c(CCC(=O)N4CCN(c5ccccn5)CC4)c(C)c3cc2c1C +495794,Cc1oc2cc3oc(=O)c(CCC(=O)N4CCN(c5ccccn5)CC4)c(C)c3cc2c1C,446.20743,[M+H]+,20.0,val,Cc1oc2cc3oc(=O)c(CCC(=O)N4CCN(c5ccccn5)CC4)c(C)c3cc2c1C +495795,Cc1oc2cc3oc(=O)c(CCC(=O)N4CCN(c5ccccn5)CC4)c(C)c3cc2c1C,446.20743,[M+H]+,60.0,val,Cc1oc2cc3oc(=O)c(CCC(=O)N4CCN(c5ccccn5)CC4)c(C)c3cc2c1C +495796,Cc1oc2cc3oc(=O)c(CCC(=O)N4CCN(c5ccccn5)CC4)c(C)c3cc2c1C,446.20743,[M+H]+,30.0,val,Cc1oc2cc3oc(=O)c(CCC(=O)N4CCN(c5ccccn5)CC4)c(C)c3cc2c1C +495797,Cc1oc2cc3oc(=O)c(CCC(=O)N4CCN(c5ccccn5)CC4)c(C)c3cc2c1C,446.20743,[M+H]+,20.0,val,Cc1oc2cc3oc(=O)c(CCC(=O)N4CCN(c5ccccn5)CC4)c(C)c3cc2c1C +495798,COc1cn2c(cc1=O)C(=O)N(CCNC(=O)CC(c1ccccc1)c1ccccc1)CC2,446.20743,[M+H]+,20.0,val,COc1cn2c(cc1=O)C(=O)N(CCNC(=O)CC(c1ccccc1)c1ccccc1)CC2 +495799,COc1cn2c(cc1=O)C(=O)N(CCNC(=O)CC(c1ccccc1)c1ccccc1)CC2,446.20743,[M+H]+,20.0,val,COc1cn2c(cc1=O)C(=O)N(CCNC(=O)CC(c1ccccc1)c1ccccc1)CC2 +495800,COc1cn2c(cc1=O)C(=O)N(CCNC(=O)CC(c1ccccc1)c1ccccc1)CC2,446.20743,[M+H]+,45.0,val,COc1cn2c(cc1=O)C(=O)N(CCNC(=O)CC(c1ccccc1)c1ccccc1)CC2 +495801,COc1cn2c(cc1=O)C(=O)N(CCNC(=O)CC(c1ccccc1)c1ccccc1)CC2,446.20743,[M+H]+,60.0,val,COc1cn2c(cc1=O)C(=O)N(CCNC(=O)CC(c1ccccc1)c1ccccc1)CC2 +495802,COc1cn2c(cc1=O)C(=O)N(CCNC(=O)CC(c1ccccc1)c1ccccc1)CC2,446.20743,[M+H]+,20.0,val,COc1cn2c(cc1=O)C(=O)N(CCNC(=O)CC(c1ccccc1)c1ccccc1)CC2 +495803,COc1cn2c(cc1=O)C(=O)N(CCNC(=O)CC(c1ccccc1)c1ccccc1)CC2,446.20743,[M+H]+,45.0,val,COc1cn2c(cc1=O)C(=O)N(CCNC(=O)CC(c1ccccc1)c1ccccc1)CC2 +495804,COc1cn2c(cc1=O)C(=O)N(CCNC(=O)CC(c1ccccc1)c1ccccc1)CC2,446.20743,[M+H]+,60.0,val,COc1cn2c(cc1=O)C(=O)N(CCNC(=O)CC(c1ccccc1)c1ccccc1)CC2 +495805,COc1cn2c(cc1=O)C(=O)N(CCNC(=O)CC(c1ccccc1)c1ccccc1)CC2,446.20743,[M+H]+,20.0,val,COc1cn2c(cc1=O)C(=O)N(CCNC(=O)CC(c1ccccc1)c1ccccc1)CC2 +495806,Nc1cc(Nc2nc(N3CCCCC3)nc(N(c3ccccc3)c3ccccc3)n2)ccc1,438.24007,[M+H]+,20.0,val,Nc1cccc(Nc2nc(N3CCCCC3)nc(N(c3ccccc3)c3ccccc3)n2)c1 +495807,Nc1cc(Nc2nc(N3CCCCC3)nc(N(c3ccccc3)c3ccccc3)n2)ccc1,438.24007,[M+H]+,20.0,val,Nc1cccc(Nc2nc(N3CCCCC3)nc(N(c3ccccc3)c3ccccc3)n2)c1 +495808,Nc1cc(Nc2nc(N3CCCCC3)nc(N(c3ccccc3)c3ccccc3)n2)ccc1,438.24007,[M+H]+,60.0,val,Nc1cccc(Nc2nc(N3CCCCC3)nc(N(c3ccccc3)c3ccccc3)n2)c1 +495809,Nc1cc(Nc2nc(N3CCCCC3)nc(N(c3ccccc3)c3ccccc3)n2)ccc1,438.24007,[M+H]+,20.0,val,Nc1cccc(Nc2nc(N3CCCCC3)nc(N(c3ccccc3)c3ccccc3)n2)c1 +495810,Nc1cc(Nc2nc(N3CCCCC3)nc(N(c3ccccc3)c3ccccc3)n2)ccc1,438.24007,[M+H]+,60.0,val,Nc1cccc(Nc2nc(N3CCCCC3)nc(N(c3ccccc3)c3ccccc3)n2)c1 +495811,Nc1cc(Nc2nc(N3CCCCC3)nc(N(c3ccccc3)c3ccccc3)n2)ccc1,438.24007,[M+H]+,20.0,val,Nc1cccc(Nc2nc(N3CCCCC3)nc(N(c3ccccc3)c3ccccc3)n2)c1 +495812,CCN(CC)CCOc1ccc(/C(=C(/Cl)c2ccccc2)c2ccccc2)cc1,406.19322,[M+H]+,20.0,val,CCN(CC)CCOc1ccc(/C(=C(/Cl)c2ccccc2)c2ccccc2)cc1 +495813,CCN(CC)CCOc1ccc(/C(=C(/Cl)c2ccccc2)c2ccccc2)cc1,406.19322,[M+H]+,20.0,val,CCN(CC)CCOc1ccc(/C(=C(/Cl)c2ccccc2)c2ccccc2)cc1 +495814,CCN(CC)CCOc1ccc(/C(=C(/Cl)c2ccccc2)c2ccccc2)cc1,406.19322,[M+H]+,30.0,val,CCN(CC)CCOc1ccc(/C(=C(/Cl)c2ccccc2)c2ccccc2)cc1 +495815,CCN(CC)CCOc1ccc(/C(=C(/Cl)c2ccccc2)c2ccccc2)cc1,406.19322,[M+H]+,60.0,val,CCN(CC)CCOc1ccc(/C(=C(/Cl)c2ccccc2)c2ccccc2)cc1 +495816,CCN(CC)CCOc1ccc(/C(=C(/Cl)c2ccccc2)c2ccccc2)cc1,406.19322,[M+H]+,20.0,val,CCN(CC)CCOc1ccc(/C(=C(/Cl)c2ccccc2)c2ccccc2)cc1 +495817,CCN(CC)CCOc1ccc(/C(=C(/Cl)c2ccccc2)c2ccccc2)cc1,406.19322,[M+H]+,45.0,val,CCN(CC)CCOc1ccc(/C(=C(/Cl)c2ccccc2)c2ccccc2)cc1 +495818,CCN(CC)CCOc1ccc(/C(=C(/Cl)c2ccccc2)c2ccccc2)cc1,406.19322,[M+H]+,60.0,val,CCN(CC)CCOc1ccc(/C(=C(/Cl)c2ccccc2)c2ccccc2)cc1 +495819,CCN(CC)CCOc1ccc(/C(=C(/Cl)c2ccccc2)c2ccccc2)cc1,406.19322,[M+H]+,20.0,val,CCN(CC)CCOc1ccc(/C(=C(/Cl)c2ccccc2)c2ccccc2)cc1 +495820,CCN(CC)CCOc1ccc(/C(=C(/Cl)c2ccccc2)c2ccccc2)cc1,406.19322,[M+H]+,45.0,val,CCN(CC)CCOc1ccc(/C(=C(/Cl)c2ccccc2)c2ccccc2)cc1 +495821,CN(C)CCOc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1,406.19322,[M+H]+,20.0,val,CN(C)CCOc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1 +495822,CN(C)CCOc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1,406.19322,[M+H]+,20.0,val,CN(C)CCOc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1 +495823,CN(C)CCOc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1,406.19322,[M+H]+,30.0,val,CN(C)CCOc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1 +495824,CN(C)CCOc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1,406.19322,[M+H]+,60.0,val,CN(C)CCOc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1 +495825,CN(C)CCOc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1,406.19322,[M+H]+,20.0,val,CN(C)CCOc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1 +495826,CN(C)CCOc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1,406.19322,[M+H]+,45.0,val,CN(C)CCOc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1 +495827,CN(C)CCOc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1,406.19322,[M+H]+,60.0,val,CN(C)CCOc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1 +495828,CN(C)CCOc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1,406.19322,[M+H]+,20.0,val,CN(C)CCOc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1 +495829,CCN(CC)CCOc1ccc(/C(=C(/Cl)c2ccccc2)c2ccccc2)cc1,406.19322,[M+H]+,20.0,val,CCN(CC)CCOc1ccc(/C(=C(/Cl)c2ccccc2)c2ccccc2)cc1 +495830,CCN(CC)CCOc1ccc(/C(=C(/Cl)c2ccccc2)c2ccccc2)cc1,406.19322,[M+H]+,20.0,val,CCN(CC)CCOc1ccc(/C(=C(/Cl)c2ccccc2)c2ccccc2)cc1 +495831,CCN(CC)CCOc1ccc(/C(=C(/Cl)c2ccccc2)c2ccccc2)cc1,406.19322,[M+H]+,60.0,val,CCN(CC)CCOc1ccc(/C(=C(/Cl)c2ccccc2)c2ccccc2)cc1 +495832,CCN(CC)CCOc1ccc(/C(=C(/Cl)c2ccccc2)c2ccccc2)cc1,406.19322,[M+H]+,20.0,val,CCN(CC)CCOc1ccc(/C(=C(/Cl)c2ccccc2)c2ccccc2)cc1 +495833,CCN(CC)CCOc1ccc(/C(=C(/Cl)c2ccccc2)c2ccccc2)cc1,406.19322,[M+H]+,45.0,val,CCN(CC)CCOc1ccc(/C(=C(/Cl)c2ccccc2)c2ccccc2)cc1 +495834,CCN(CC)CCOc1ccc(/C(=C(/Cl)c2ccccc2)c2ccccc2)cc1,406.19322,[M+H]+,60.0,val,CCN(CC)CCOc1ccc(/C(=C(/Cl)c2ccccc2)c2ccccc2)cc1 +495835,CCN(CC)CCOc1ccc(/C(=C(/Cl)c2ccccc2)c2ccccc2)cc1,406.19322,[M+H]+,20.0,val,CCN(CC)CCOc1ccc(/C(=C(/Cl)c2ccccc2)c2ccccc2)cc1 +495836,CCN(CC)CCOc1ccc(/C(=C(/Cl)c2ccccc2)c2ccccc2)cc1,406.19322,[M+H]+,45.0,val,CCN(CC)CCOc1ccc(/C(=C(/Cl)c2ccccc2)c2ccccc2)cc1 +495837,CCN(CC)CCOc1ccc(/C(=C(/Cl)c2ccccc2)c2ccccc2)cc1,406.19322,[M+H]+,20.0,val,CCN(CC)CCOc1ccc(/C(=C(/Cl)c2ccccc2)c2ccccc2)cc1 +495838,CCN(CC)CCOc1ccc(/C(=C(/Cl)c2ccccc2)c2ccccc2)cc1,406.19322,[M+H]+,20.0,val,CCN(CC)CCOc1ccc(/C(=C(/Cl)c2ccccc2)c2ccccc2)cc1 +495839,CCN(CC)CCOc1ccc(/C(=C(/Cl)c2ccccc2)c2ccccc2)cc1,406.19322,[M+H]+,30.0,val,CCN(CC)CCOc1ccc(/C(=C(/Cl)c2ccccc2)c2ccccc2)cc1 +495840,CCN(CC)CCOc1ccc(/C(=C(/Cl)c2ccccc2)c2ccccc2)cc1,406.19322,[M+H]+,60.0,val,CCN(CC)CCOc1ccc(/C(=C(/Cl)c2ccccc2)c2ccccc2)cc1 +495841,CCN(CC)CCOc1ccc(/C(=C(/Cl)c2ccccc2)c2ccccc2)cc1,406.19322,[M+H]+,20.0,val,CCN(CC)CCOc1ccc(/C(=C(/Cl)c2ccccc2)c2ccccc2)cc1 +495842,CCN(CC)CCOc1ccc(/C(=C(/Cl)c2ccccc2)c2ccccc2)cc1,406.19322,[M+H]+,45.0,val,CCN(CC)CCOc1ccc(/C(=C(/Cl)c2ccccc2)c2ccccc2)cc1 +495843,CCN(CC)CCOc1ccc(/C(=C(/Cl)c2ccccc2)c2ccccc2)cc1,406.19322,[M+H]+,60.0,val,CCN(CC)CCOc1ccc(/C(=C(/Cl)c2ccccc2)c2ccccc2)cc1 +495844,CCN(CC)CCOc1ccc(/C(=C(/Cl)c2ccccc2)c2ccccc2)cc1,406.19322,[M+H]+,20.0,val,CCN(CC)CCOc1ccc(/C(=C(/Cl)c2ccccc2)c2ccccc2)cc1 +495845,CN(C)CCOc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1,406.19322,[M+H]+,20.0,val,CN(C)CCOc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1 +495846,CN(C)CCOc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1,406.19322,[M+H]+,20.0,val,CN(C)CCOc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1 +495847,CN(C)CCOc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1,406.19322,[M+H]+,30.0,val,CN(C)CCOc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1 +495848,CN(C)CCOc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1,406.19322,[M+H]+,60.0,val,CN(C)CCOc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1 +495849,CN(C)CCOc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1,406.19322,[M+H]+,20.0,val,CN(C)CCOc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1 +495850,CN(C)CCOc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1,406.19322,[M+H]+,45.0,val,CN(C)CCOc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1 +495851,CN(C)CCOc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1,406.19322,[M+H]+,30.0,val,CN(C)CCOc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1 +495852,CN(C)CCOc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1,406.19322,[M+H]+,60.0,val,CN(C)CCOc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1 +495853,CN(C)CCOc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1,406.19322,[M+H]+,20.0,val,CN(C)CCOc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1 +495854,CCN(CC)CCOc1ccc(/C(=C(/Cl)c2ccccc2)c2ccccc2)cc1,406.19322,[M+H]+,20.0,val,CCN(CC)CCOc1ccc(/C(=C(/Cl)c2ccccc2)c2ccccc2)cc1 +495855,CCN(CC)CCOc1ccc(/C(=C(/Cl)c2ccccc2)c2ccccc2)cc1,406.19322,[M+H]+,20.0,val,CCN(CC)CCOc1ccc(/C(=C(/Cl)c2ccccc2)c2ccccc2)cc1 +495856,CCN(CC)CCOc1ccc(/C(=C(/Cl)c2ccccc2)c2ccccc2)cc1,406.19322,[M+H]+,60.0,val,CCN(CC)CCOc1ccc(/C(=C(/Cl)c2ccccc2)c2ccccc2)cc1 +495857,CCN(CC)CCOc1ccc(/C(=C(/Cl)c2ccccc2)c2ccccc2)cc1,406.19322,[M+H]+,20.0,val,CCN(CC)CCOc1ccc(/C(=C(/Cl)c2ccccc2)c2ccccc2)cc1 +495858,CCN(CC)CCOc1ccc(/C(=C(/Cl)c2ccccc2)c2ccccc2)cc1,406.19322,[M+H]+,45.0,val,CCN(CC)CCOc1ccc(/C(=C(/Cl)c2ccccc2)c2ccccc2)cc1 +495859,CCN(CC)CCOc1ccc(/C(=C(/Cl)c2ccccc2)c2ccccc2)cc1,406.19322,[M+H]+,60.0,val,CCN(CC)CCOc1ccc(/C(=C(/Cl)c2ccccc2)c2ccccc2)cc1 +495860,CCN(CC)CCOc1ccc(/C(=C(/Cl)c2ccccc2)c2ccccc2)cc1,406.19322,[M+H]+,20.0,val,CCN(CC)CCOc1ccc(/C(=C(/Cl)c2ccccc2)c2ccccc2)cc1 +495861,CCN(CC)CCOc1ccc(/C(=C(/Cl)c2ccccc2)c2ccccc2)cc1,406.19322,[M+H]+,45.0,val,CCN(CC)CCOc1ccc(/C(=C(/Cl)c2ccccc2)c2ccccc2)cc1 +495862,CCn1c2ccccc2c2c1ccc(/C=N/NC(=O)C(NC(=O)Cc1cccs1)C(C)C)c2,459.18602,[M-H]-,20.0,val,CCn1c2ccccc2c2cc(/C=N/NC(=O)C(NC(=O)Cc3cccs3)C(C)C)ccc21 +495863,CCn1c2ccccc2c2c1ccc(/C=N/NC(=O)C(NC(=O)Cc1cccs1)C(C)C)c2,459.18602,[M-H]-,20.0,val,CCn1c2ccccc2c2cc(/C=N/NC(=O)C(NC(=O)Cc3cccs3)C(C)C)ccc21 +495864,CCn1c2ccccc2c2c1ccc(/C=N/NC(=O)C(NC(=O)Cc1cccs1)C(C)C)c2,459.18602,[M-H]-,60.0,val,CCn1c2ccccc2c2cc(/C=N/NC(=O)C(NC(=O)Cc3cccs3)C(C)C)ccc21 +495865,CCn1c2ccccc2c2c1ccc(/C=N/NC(=O)C(NC(=O)Cc1cccs1)C(C)C)c2,459.18602,[M-H]-,30.0,val,CCn1c2ccccc2c2cc(/C=N/NC(=O)C(NC(=O)Cc3cccs3)C(C)C)ccc21 +495866,CCn1c2ccccc2c2c1ccc(/C=N/NC(=O)C(NC(=O)Cc1cccs1)C(C)C)c2,459.18602,[M-H]-,20.0,val,CCn1c2ccccc2c2cc(/C=N/NC(=O)C(NC(=O)Cc3cccs3)C(C)C)ccc21 +495867,CCn1c2ccccc2c2c1ccc(/C=N/NC(=O)C(NC(=O)Cc1cccs1)C(C)C)c2,461.20057,[M+H]+,20.0,val,CCn1c2ccccc2c2cc(/C=N/NC(=O)C(NC(=O)Cc3cccs3)C(C)C)ccc21 +495868,CCn1c2ccccc2c2c1ccc(/C=N/NC(=O)C(NC(=O)Cc1cccs1)C(C)C)c2,461.20057,[M+H]+,20.0,val,CCn1c2ccccc2c2cc(/C=N/NC(=O)C(NC(=O)Cc3cccs3)C(C)C)ccc21 +495869,CCn1c2ccccc2c2c1ccc(/C=N/NC(=O)C(NC(=O)Cc1cccs1)C(C)C)c2,461.20057,[M+H]+,60.0,val,CCn1c2ccccc2c2cc(/C=N/NC(=O)C(NC(=O)Cc3cccs3)C(C)C)ccc21 +495870,CCn1c2ccccc2c2c1ccc(/C=N/NC(=O)C(NC(=O)Cc1cccs1)C(C)C)c2,461.20057,[M+H]+,30.0,val,CCn1c2ccccc2c2cc(/C=N/NC(=O)C(NC(=O)Cc3cccs3)C(C)C)ccc21 +495871,CCn1c2ccccc2c2c1ccc(/C=N/NC(=O)C(NC(=O)Cc1cccs1)C(C)C)c2,461.20057,[M+H]+,20.0,val,CCn1c2ccccc2c2cc(/C=N/NC(=O)C(NC(=O)Cc3cccs3)C(C)C)ccc21 +495872,CCn1c2ccccc2c2c1ccc(/C=N/NC(=O)C(NC(=O)Cc1cccs1)C(C)C)c2,461.20057,[M+H]+,60.0,val,CCn1c2ccccc2c2cc(/C=N/NC(=O)C(NC(=O)Cc3cccs3)C(C)C)ccc21 +495873,CCn1c2ccccc2c2c1ccc(/C=N/NC(=O)C(NC(=O)Cc1cccs1)C(C)C)c2,461.20057,[M+H]+,30.0,val,CCn1c2ccccc2c2cc(/C=N/NC(=O)C(NC(=O)Cc3cccs3)C(C)C)ccc21 +495874,CCn1c2ccccc2c2c1ccc(/C=N/NC(=O)C(NC(=O)Cc1cccs1)C(C)C)c2,461.20057,[M+H]+,20.0,val,CCn1c2ccccc2c2cc(/C=N/NC(=O)C(NC(=O)Cc3cccs3)C(C)C)ccc21 +495875,O=c1c(OC2OC(CO)C(O)C(O)C2O[C@H]2OC[C@](O)(CO)[C@H]2O)c(-c2cc(O)c(O)cc2)oc2cc(O)cc(O)c12,595.13046,[M-H]-,20.0,val,O=c1c(OC2OC(CO)C(O)C(O)C2O[C@H]2OC[C@](O)(CO)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12 +495876,O=c1c(OC2OC(CO)C(O)C(O)C2O[C@H]2OC[C@](O)(CO)[C@H]2O)c(-c2cc(O)c(O)cc2)oc2cc(O)cc(O)c12,595.13046,[M-H]-,20.0,val,O=c1c(OC2OC(CO)C(O)C(O)C2O[C@H]2OC[C@](O)(CO)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12 +495877,O=c1c(OC2OC(CO)C(O)C(O)C2O[C@H]2OC[C@](O)(CO)[C@H]2O)c(-c2cc(O)c(O)cc2)oc2cc(O)cc(O)c12,595.13046,[M-H]-,60.0,val,O=c1c(OC2OC(CO)C(O)C(O)C2O[C@H]2OC[C@](O)(CO)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12 +495878,O=c1c(OC2OC(CO)C(O)C(O)C2O[C@H]2OC[C@](O)(CO)[C@H]2O)c(-c2cc(O)c(O)cc2)oc2cc(O)cc(O)c12,595.13046,[M-H]-,20.0,val,O=c1c(OC2OC(CO)C(O)C(O)C2O[C@H]2OC[C@](O)(CO)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12 +495879,O=c1c(OC2OC(CO)C(O)C(O)C2O[C@H]2OC[C@](O)(CO)[C@H]2O)c(-c2cc(O)c(O)cc2)oc2cc(O)cc(O)c12,595.13046,[M-H]-,45.0,val,O=c1c(OC2OC(CO)C(O)C(O)C2O[C@H]2OC[C@](O)(CO)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12 +495880,O=c1c(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c(-c2cc(O)c(O)cc2)oc2cc(O)cc(O)c12,596.13774,[M]-,20.0,val,O=c1c(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12 +495881,O=c1c(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c(-c2cc(O)c(O)cc2)oc2cc(O)cc(O)c12,596.13774,[M]-,20.0,val,O=c1c(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12 +495882,O=c1c(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c(-c2cc(O)c(O)cc2)oc2cc(O)cc(O)c12,596.13774,[M]-,45.0,val,O=c1c(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12 +495883,O=c1c(OC2OC(CO)C(O)C(O)C2O[C@H]2OC[C@](O)(CO)[C@H]2O)c(-c2cc(O)c(O)cc2)oc2cc(O)cc(O)c12,597.14501,[M+H]+,20.0,val,O=c1c(OC2OC(CO)C(O)C(O)C2O[C@H]2OC[C@](O)(CO)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12 +495884,O=c1c(OC2OC(CO)C(O)C(O)C2O[C@H]2OC[C@](O)(CO)[C@H]2O)c(-c2cc(O)c(O)cc2)oc2cc(O)cc(O)c12,597.14501,[M+H]+,20.0,val,O=c1c(OC2OC(CO)C(O)C(O)C2O[C@H]2OC[C@](O)(CO)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12 +495885,O=c1c(OC2OC(CO)C(O)C(O)C2O[C@H]2OC[C@](O)(CO)[C@H]2O)c(-c2cc(O)c(O)cc2)oc2cc(O)cc(O)c12,597.14501,[M+H]+,60.0,val,O=c1c(OC2OC(CO)C(O)C(O)C2O[C@H]2OC[C@](O)(CO)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12 +495886,O=c1c(OC2OC(CO)C(O)C(O)C2O[C@H]2OC[C@](O)(CO)[C@H]2O)c(-c2cc(O)c(O)cc2)oc2cc(O)cc(O)c12,597.14501,[M+H]+,15.0,val,O=c1c(OC2OC(CO)C(O)C(O)C2O[C@H]2OC[C@](O)(CO)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12 +495887,O=c1c(OC2OC(CO)C(O)C(O)C2O[C@H]2OC[C@](O)(CO)[C@H]2O)c(-c2cc(O)c(O)cc2)oc2cc(O)cc(O)c12,597.14501,[M+H]+,20.0,val,O=c1c(OC2OC(CO)C(O)C(O)C2O[C@H]2OC[C@](O)(CO)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12 +495888,O=C(NC1CCCCC1)c1ccc2ccnc(N3CCN(c4ccccc4F)CC3)c2c1,433.23982,[M+H]+,20.0,val,O=C(NC1CCCCC1)c1ccc2ccnc(N3CCN(c4ccccc4F)CC3)c2c1 +495889,O=C(NC1CCCCC1)c1ccc2ccnc(N3CCN(c4ccccc4F)CC3)c2c1,433.23982,[M+H]+,20.0,val,O=C(NC1CCCCC1)c1ccc2ccnc(N3CCN(c4ccccc4F)CC3)c2c1 +495890,O=C(NC1CCCCC1)c1ccc2ccnc(N3CCN(c4ccccc4F)CC3)c2c1,433.23982,[M+H]+,60.0,val,O=C(NC1CCCCC1)c1ccc2ccnc(N3CCN(c4ccccc4F)CC3)c2c1 +495891,O=C(NC1CCCCC1)c1ccc2ccnc(N3CCN(c4ccccc4F)CC3)c2c1,433.23982,[M+H]+,30.0,val,O=C(NC1CCCCC1)c1ccc2ccnc(N3CCN(c4ccccc4F)CC3)c2c1 +495892,O=C(NC1CCCCC1)c1ccc2ccnc(N3CCN(c4ccccc4F)CC3)c2c1,433.23982,[M+H]+,20.0,val,O=C(NC1CCCCC1)c1ccc2ccnc(N3CCN(c4ccccc4F)CC3)c2c1 +495893,Cc1cc(C)cc(-n2ccn3c(CCCC(=O)N4CCN(c5ccccn5)CC4)nnc3c2=O)c1,516.23648,[M+FA]-,20.0,val,Cc1cc(C)cc(-n2ccn3c(CCCC(=O)N4CCN(c5ccccn5)CC4)nnc3c2=O)c1 +495894,Cc1cc(C)cc(-n2ccn3c(CCCC(=O)N4CCN(c5ccccn5)CC4)nnc3c2=O)c1,516.23648,[M+FA]-,15.0,val,Cc1cc(C)cc(-n2ccn3c(CCCC(=O)N4CCN(c5ccccn5)CC4)nnc3c2=O)c1 +495895,Cc1cc(C)cc(-n2ccn3c(CCCC(=O)N4CCN(c5ccccn5)CC4)nnc3c2=O)c1,516.23648,[M+FA]-,15.0,val,Cc1cc(C)cc(-n2ccn3c(CCCC(=O)N4CCN(c5ccccn5)CC4)nnc3c2=O)c1 +495896,Cc1cc(C)cc(-n2ccn3c(CCCC(=O)N4CCN(c5ccccn5)CC4)nnc3c2=O)c1,516.23648,[M+FA]-,20.0,val,Cc1cc(C)cc(-n2ccn3c(CCCC(=O)N4CCN(c5ccccn5)CC4)nnc3c2=O)c1 +495897,Cc1cc(C)cc(-n2ccn3c(CCCC(=O)N4CCN(c5ccccn5)CC4)nnc3c2=O)c1,516.23648,[M+FA]-,60.0,val,Cc1cc(C)cc(-n2ccn3c(CCCC(=O)N4CCN(c5ccccn5)CC4)nnc3c2=O)c1 +495898,Cc1cc(C)cc(-n2ccn3c(CCCC(=O)N4CCN(c5ccccn5)CC4)nnc3c2=O)c1,472.24555,[M+H]+,20.0,val,Cc1cc(C)cc(-n2ccn3c(CCCC(=O)N4CCN(c5ccccn5)CC4)nnc3c2=O)c1 +495899,Cc1cc(C)cc(-n2ccn3c(CCCC(=O)N4CCN(c5ccccn5)CC4)nnc3c2=O)c1,472.24555,[M+H]+,20.0,val,Cc1cc(C)cc(-n2ccn3c(CCCC(=O)N4CCN(c5ccccn5)CC4)nnc3c2=O)c1 +495900,Cc1cc(C)cc(-n2ccn3c(CCCC(=O)N4CCN(c5ccccn5)CC4)nnc3c2=O)c1,472.24555,[M+H]+,60.0,val,Cc1cc(C)cc(-n2ccn3c(CCCC(=O)N4CCN(c5ccccn5)CC4)nnc3c2=O)c1 +495901,Cc1cc(C)cc(-n2ccn3c(CCCC(=O)N4CCN(c5ccccn5)CC4)nnc3c2=O)c1,472.24555,[M+H]+,30.0,val,Cc1cc(C)cc(-n2ccn3c(CCCC(=O)N4CCN(c5ccccn5)CC4)nnc3c2=O)c1 +495902,Cc1cc(C)cc(-n2ccn3c(CCCC(=O)N4CCN(c5ccccn5)CC4)nnc3c2=O)c1,472.24555,[M+H]+,20.0,val,Cc1cc(C)cc(-n2ccn3c(CCCC(=O)N4CCN(c5ccccn5)CC4)nnc3c2=O)c1 +495903,Cc1cc(C)cc(-n2ccn3c(CCCC(=O)N4CCN(c5ccccn5)CC4)nnc3c2=O)c1,472.24555,[M+H]+,60.0,val,Cc1cc(C)cc(-n2ccn3c(CCCC(=O)N4CCN(c5ccccn5)CC4)nnc3c2=O)c1 +495904,Cc1cc(C)cc(-n2ccn3c(CCCC(=O)N4CCN(c5ccccn5)CC4)nnc3c2=O)c1,472.24555,[M+H]+,30.0,val,Cc1cc(C)cc(-n2ccn3c(CCCC(=O)N4CCN(c5ccccn5)CC4)nnc3c2=O)c1 +495905,Cc1cc(C)cc(-n2ccn3c(CCCC(=O)N4CCN(c5ccccn5)CC4)nnc3c2=O)c1,472.24555,[M+H]+,20.0,val,Cc1cc(C)cc(-n2ccn3c(CCCC(=O)N4CCN(c5ccccn5)CC4)nnc3c2=O)c1 +495906,COc1cc2c(-c3c4ncc(N5CCC(N6CCN(C)CC6)CC5)cn4nc3)ccnc2cc1F,476.25686,[M+H]+,20.0,val,COc1cc2c(-c3cnn4cc(N5CCC(N6CCN(C)CC6)CC5)cnc34)ccnc2cc1F +495907,COc1cc2c(-c3c4ncc(N5CCC(N6CCN(C)CC6)CC5)cn4nc3)ccnc2cc1F,476.25686,[M+H]+,20.0,val,COc1cc2c(-c3cnn4cc(N5CCC(N6CCN(C)CC6)CC5)cnc34)ccnc2cc1F +495908,COc1cc2c(-c3c4ncc(N5CCC(N6CCN(C)CC6)CC5)cn4nc3)ccnc2cc1F,476.25686,[M+H]+,60.0,val,COc1cc2c(-c3cnn4cc(N5CCC(N6CCN(C)CC6)CC5)cnc34)ccnc2cc1F +495909,COc1cc2c(-c3c4ncc(N5CCC(N6CCN(C)CC6)CC5)cn4nc3)ccnc2cc1F,476.25686,[M+H]+,20.0,val,COc1cc2c(-c3cnn4cc(N5CCC(N6CCN(C)CC6)CC5)cnc34)ccnc2cc1F +495910,COc1cc2c(-c3c4ncc(N5CCC(N6CCN(C)CC6)CC5)cn4nc3)ccnc2cc1F,476.25686,[M+H]+,45.0,val,COc1cc2c(-c3cnn4cc(N5CCC(N6CCN(C)CC6)CC5)cnc34)ccnc2cc1F +495911,COc1cc2c(-c3c4ncc(N5CCC(N6CCN(C)CC6)CC5)cn4nc3)ccnc2cc1F,476.25686,[M+H]+,20.0,val,COc1cc2c(-c3cnn4cc(N5CCC(N6CCN(C)CC6)CC5)cnc34)ccnc2cc1F +495912,COc1cc2c(-c3c4ncc(N5CCC(N6CCN(C)CC6)CC5)cn4nc3)ccnc2cc1F,476.25686,[M+H]+,20.0,val,COc1cc2c(-c3cnn4cc(N5CCC(N6CCN(C)CC6)CC5)cnc34)ccnc2cc1F +495913,COc1cc2c(-c3c4ncc(N5CCC(N6CCN(C)CC6)CC5)cn4nc3)ccnc2cc1F,476.25686,[M+H]+,60.0,val,COc1cc2c(-c3cnn4cc(N5CCC(N6CCN(C)CC6)CC5)cnc34)ccnc2cc1F +495914,COc1cc2c(-c3c4ncc(N5CCC(N6CCN(C)CC6)CC5)cn4nc3)ccnc2cc1F,476.25686,[M+H]+,20.0,val,COc1cc2c(-c3cnn4cc(N5CCC(N6CCN(C)CC6)CC5)cnc34)ccnc2cc1F +495915,COc1cc2c(-c3c4ncc(N5CCC(N6CCN(C)CC6)CC5)cn4nc3)ccnc2cc1F,476.25686,[M+H]+,45.0,val,COc1cc2c(-c3cnn4cc(N5CCC(N6CCN(C)CC6)CC5)cnc34)ccnc2cc1F +495916,CC(C)Oc1ccc(C(=O)NCC(c2cccc3ccccc23)N2CCOCC2)cc1,463.22385,[M+FA]-,20.0,val,CC(C)Oc1ccc(C(=O)NCC(c2cccc3ccccc23)N2CCOCC2)cc1 +495917,CC(C)Oc1ccc(C(=O)NCC(c2cccc3ccccc23)N2CCOCC2)cc1,463.22385,[M+FA]-,60.0,val,CC(C)Oc1ccc(C(=O)NCC(c2cccc3ccccc23)N2CCOCC2)cc1 +495918,CC(C)Oc1ccc(C(=O)NCC(c2cccc3ccccc23)N2CCOCC2)cc1,463.22385,[M+FA]-,15.0,val,CC(C)Oc1ccc(C(=O)NCC(c2cccc3ccccc23)N2CCOCC2)cc1 +495919,CC(C)Oc1ccc(C(=O)NCC(c2cccc3ccccc23)N2CCOCC2)cc1,463.22385,[M+FA]-,20.0,val,CC(C)Oc1ccc(C(=O)NCC(c2cccc3ccccc23)N2CCOCC2)cc1 +495920,CC(C)Oc1ccc(C(=O)NCC(c2cccc3ccccc23)N2CCOCC2)cc1,419.23292,[M+H]+,20.0,val,CC(C)Oc1ccc(C(=O)NCC(c2cccc3ccccc23)N2CCOCC2)cc1 +495921,CC(C)Oc1ccc(C(=O)NCC(c2cccc3ccccc23)N2CCOCC2)cc1,419.23292,[M+H]+,20.0,val,CC(C)Oc1ccc(C(=O)NCC(c2cccc3ccccc23)N2CCOCC2)cc1 +495922,CC(C)Oc1ccc(C(=O)NCC(c2cccc3ccccc23)N2CCOCC2)cc1,419.23292,[M+H]+,30.0,val,CC(C)Oc1ccc(C(=O)NCC(c2cccc3ccccc23)N2CCOCC2)cc1 +495923,CC(C)Oc1ccc(C(=O)NCC(c2cccc3ccccc23)N2CCOCC2)cc1,419.23292,[M+H]+,60.0,val,CC(C)Oc1ccc(C(=O)NCC(c2cccc3ccccc23)N2CCOCC2)cc1 +495924,CC(C)Oc1ccc(C(=O)NCC(c2cccc3ccccc23)N2CCOCC2)cc1,419.23292,[M+H]+,15.0,val,CC(C)Oc1ccc(C(=O)NCC(c2cccc3ccccc23)N2CCOCC2)cc1 +495925,CC(C)Oc1ccc(C(=O)NCC(c2cccc3ccccc23)N2CCOCC2)cc1,419.23292,[M+H]+,20.0,val,CC(C)Oc1ccc(C(=O)NCC(c2cccc3ccccc23)N2CCOCC2)cc1 +495926,CC(C)Oc1ccc(C(=O)NCC(c2cccc3ccccc23)N2CCOCC2)cc1,419.23292,[M+H]+,60.0,val,CC(C)Oc1ccc(C(=O)NCC(c2cccc3ccccc23)N2CCOCC2)cc1 +495927,CC(C)Oc1ccc(C(=O)NCC(c2cccc3ccccc23)N2CCOCC2)cc1,419.23292,[M+H]+,20.0,val,CC(C)Oc1ccc(C(=O)NCC(c2cccc3ccccc23)N2CCOCC2)cc1 +495928,C=C[C@H]1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)[C@H]3C[C@H]21,497.19294,[M-H]-,20.0,val,C=C[C@H]1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)[C@H]3C[C@H]21 +495929,C=C[C@H]1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)[C@H]3C[C@H]21,497.19294,[M-H]-,20.0,val,C=C[C@H]1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)[C@H]3C[C@H]21 +495930,C=C[C@H]1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)[C@H]3C[C@H]21,497.19294,[M-H]-,60.0,val,C=C[C@H]1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)[C@H]3C[C@H]21 +495931,C=C[C@H]1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)[C@H]3C[C@H]21,497.19294,[M-H]-,30.0,val,C=C[C@H]1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)[C@H]3C[C@H]21 +495932,C=C[C@H]1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)[C@H]3C[C@H]21,497.19294,[M-H]-,20.0,val,C=C[C@H]1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)[C@H]3C[C@H]21 +495933,C=C[C@H]1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)C3CC21,497.19294,[M-H]-,20.0,val,C=C[C@H]1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)C3CC21 +495934,C=C[C@H]1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)C3CC21,497.19294,[M-H]-,20.0,val,C=C[C@H]1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)C3CC21 +495935,C=C[C@H]1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)C3CC21,497.19294,[M-H]-,60.0,val,C=C[C@H]1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)C3CC21 +495936,C=C[C@H]1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)C3CC21,497.19294,[M-H]-,30.0,val,C=C[C@H]1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)C3CC21 +495937,C=C[C@H]1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)C3CC21,497.19294,[M-H]-,20.0,val,C=C[C@H]1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)C3CC21 +495938,C=C[C@H]1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)[C@H]3C[C@H]21,543.19842,[M+FA]-,20.0,val,C=C[C@H]1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)[C@H]3C[C@H]21 +495939,C=C[C@H]1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)[C@H]3C[C@H]21,543.19842,[M+FA]-,20.0,val,C=C[C@H]1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)[C@H]3C[C@H]21 +495940,C=C[C@H]1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)[C@H]3C[C@H]21,543.19842,[M+FA]-,60.0,val,C=C[C@H]1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)[C@H]3C[C@H]21 +495941,C=C[C@H]1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)[C@H]3C[C@H]21,543.19842,[M+FA]-,15.0,val,C=C[C@H]1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)[C@H]3C[C@H]21 +495942,C=C[C@H]1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)[C@H]3C[C@H]21,543.19842,[M+FA]-,20.0,val,C=C[C@H]1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)[C@H]3C[C@H]21 +495943,C=C[C@H]1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)[C@H]3C[C@H]21,543.19842,[M+FA]-,60.0,val,C=C[C@H]1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)[C@H]3C[C@H]21 +495944,C=C[C@H]1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)[C@H]3C[C@H]21,543.19842,[M+FA]-,15.0,val,C=C[C@H]1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)[C@H]3C[C@H]21 +495945,C=C[C@H]1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)[C@H]3C[C@H]21,543.19842,[M+FA]-,20.0,val,C=C[C@H]1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)[C@H]3C[C@H]21 +495946,C=C[C@H]1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)C3CC21,543.19842,[M+FA]-,20.0,val,C=C[C@H]1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)C3CC21 +495947,C=C[C@H]1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)C3CC21,543.19842,[M+FA]-,20.0,val,C=C[C@H]1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)C3CC21 +495948,C=C[C@H]1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)C3CC21,543.19842,[M+FA]-,60.0,val,C=C[C@H]1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)C3CC21 +495949,C=C[C@H]1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)C3CC21,543.19842,[M+FA]-,15.0,val,C=C[C@H]1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)C3CC21 +495950,C=C[C@H]1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)C3CC21,543.19842,[M+FA]-,20.0,val,C=C[C@H]1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)C3CC21 +495951,C=C[C@H]1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)C3CC21,543.19842,[M+FA]-,60.0,val,C=C[C@H]1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)C3CC21 +495952,C=C[C@H]1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)C3CC21,543.19842,[M+FA]-,15.0,val,C=C[C@H]1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)C3CC21 +495953,C=C[C@H]1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)C3CC21,543.19842,[M+FA]-,20.0,val,C=C[C@H]1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)C3CC21 +495954,C=C[C@H]1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)[C@H]3C[C@H]21,499.20749,[M+H]+,20.0,val,C=C[C@H]1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)[C@H]3C[C@H]21 +495955,C=C[C@H]1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)[C@H]3C[C@H]21,499.20749,[M+H]+,20.0,val,C=C[C@H]1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)[C@H]3C[C@H]21 +495956,C=C[C@H]1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)[C@H]3C[C@H]21,499.20749,[M+H]+,60.0,val,C=C[C@H]1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)[C@H]3C[C@H]21 +495957,C=C[C@H]1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)[C@H]3C[C@H]21,499.20749,[M+H]+,30.0,val,C=C[C@H]1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)[C@H]3C[C@H]21 +495958,C=C[C@H]1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)[C@H]3C[C@H]21,499.20749,[M+H]+,20.0,val,C=C[C@H]1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)[C@H]3C[C@H]21 +495959,C=C[C@H]1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)[C@H]3C[C@H]21,499.20749,[M+H]+,60.0,val,C=C[C@H]1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)[C@H]3C[C@H]21 +495960,C=C[C@H]1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)[C@H]3C[C@H]21,499.20749,[M+H]+,30.0,val,C=C[C@H]1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)[C@H]3C[C@H]21 +495961,C=C[C@H]1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)[C@H]3C[C@H]21,499.20749,[M+H]+,20.0,val,C=C[C@H]1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)[C@H]3C[C@H]21 +495962,C=C[C@H]1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)C3CC21,499.20749,[M+H]+,20.0,val,C=C[C@H]1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)C3CC21 +495963,C=C[C@H]1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)C3CC21,499.20749,[M+H]+,20.0,val,C=C[C@H]1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)C3CC21 +495964,C=C[C@H]1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)C3CC21,499.20749,[M+H]+,60.0,val,C=C[C@H]1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)C3CC21 +495965,C=C[C@H]1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)C3CC21,499.20749,[M+H]+,30.0,val,C=C[C@H]1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)C3CC21 +495966,C=C[C@H]1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)C3CC21,499.20749,[M+H]+,20.0,val,C=C[C@H]1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)C3CC21 +495967,C=C[C@H]1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)C3CC21,499.20749,[M+H]+,60.0,val,C=C[C@H]1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)C3CC21 +495968,C=C[C@H]1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)C3CC21,499.20749,[M+H]+,30.0,val,C=C[C@H]1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)C3CC21 +495969,C=C[C@H]1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)C3CC21,499.20749,[M+H]+,20.0,val,C=C[C@H]1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)C3CC21 +495970,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]21,497.19294,[M-H]-,20.0,val,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]21 +495971,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]21,497.19294,[M-H]-,20.0,val,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]21 +495972,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]21,497.19294,[M-H]-,60.0,val,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]21 +495973,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]21,497.19294,[M-H]-,30.0,val,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]21 +495974,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]21,497.19294,[M-H]-,20.0,val,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]21 +495975,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]21,533.16962,[M+Cl]-,20.0,val,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]21 +495976,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]21,533.16962,[M+Cl]-,20.0,val,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]21 +495977,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]21,533.16962,[M+Cl]-,60.0,val,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]21 +495978,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]21,533.16962,[M+Cl]-,30.0,val,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]21 +495979,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]21,533.16962,[M+Cl]-,20.0,val,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]21 +495980,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]21,543.19842,[M+FA]-,20.0,val,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]21 +495981,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]21,543.19842,[M+FA]-,20.0,val,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]21 +495982,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]21,543.19842,[M+FA]-,60.0,val,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]21 +495983,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]21,543.19842,[M+FA]-,15.0,val,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]21 +495984,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]21,543.19842,[M+FA]-,20.0,val,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]21 +495985,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]21,543.19842,[M+FA]-,60.0,val,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]21 +495986,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]21,543.19842,[M+FA]-,20.0,val,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]21 +495987,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]21,543.19842,[M+FA]-,15.0,val,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]21 +495988,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]21,499.20749,[M+H]+,20.0,val,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]21 +495989,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]21,499.20749,[M+H]+,20.0,val,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]21 +495990,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]21,499.20749,[M+H]+,60.0,val,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]21 +495991,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]21,499.20749,[M+H]+,30.0,val,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]21 +495992,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]21,499.20749,[M+H]+,20.0,val,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]21 +495993,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]21,499.20749,[M+H]+,60.0,val,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]21 +495994,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]21,499.20749,[M+H]+,20.0,val,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]21 +495995,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]21,499.20749,[M+H]+,30.0,val,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]21 +495996,COc1cc2c(cc1)n(C)c(C(=O)N[C@H](C(=O)NCCc1c[nH]c3ccccc13)C(C)C)c2,445.22451,[M-H]-,20.0,val,COc1ccc2c(c1)cc(C(=O)N[C@H](C(=O)NCCc1c[nH]c3ccccc13)C(C)C)n2C +495997,COc1cc2c(cc1)n(C)c(C(=O)N[C@H](C(=O)NCCc1c[nH]c3ccccc13)C(C)C)c2,445.22451,[M-H]-,20.0,val,COc1ccc2c(c1)cc(C(=O)N[C@H](C(=O)NCCc1c[nH]c3ccccc13)C(C)C)n2C +495998,COc1cc2c(cc1)n(C)c(C(=O)N[C@H](C(=O)NCCc1c[nH]c3ccccc13)C(C)C)c2,445.22451,[M-H]-,60.0,val,COc1ccc2c(c1)cc(C(=O)N[C@H](C(=O)NCCc1c[nH]c3ccccc13)C(C)C)n2C +495999,COc1cc2c(cc1)n(C)c(C(=O)N[C@H](C(=O)NCCc1c[nH]c3ccccc13)C(C)C)c2,445.22451,[M-H]-,30.0,val,COc1ccc2c(c1)cc(C(=O)N[C@H](C(=O)NCCc1c[nH]c3ccccc13)C(C)C)n2C +496000,COc1cc2c(cc1)n(C)c(C(=O)N[C@H](C(=O)NCCc1c[nH]c3ccccc13)C(C)C)c2,445.22451,[M-H]-,20.0,val,COc1ccc2c(c1)cc(C(=O)N[C@H](C(=O)NCCc1c[nH]c3ccccc13)C(C)C)n2C +496001,COc1cc2c(cc1)n(C)c(C(=O)N[C@H](C(=O)NCCc1c[nH]c3ccccc13)C(C)C)c2,491.22999,[M+FA]-,20.0,val,COc1ccc2c(c1)cc(C(=O)N[C@H](C(=O)NCCc1c[nH]c3ccccc13)C(C)C)n2C +496002,COc1cc2c(cc1)n(C)c(C(=O)N[C@H](C(=O)NCCc1c[nH]c3ccccc13)C(C)C)c2,491.22999,[M+FA]-,20.0,val,COc1ccc2c(c1)cc(C(=O)N[C@H](C(=O)NCCc1c[nH]c3ccccc13)C(C)C)n2C +496003,COc1cc2c(cc1)n(C)c(C(=O)N[C@H](C(=O)NCCc1c[nH]c3ccccc13)C(C)C)c2,491.22999,[M+FA]-,60.0,val,COc1ccc2c(c1)cc(C(=O)N[C@H](C(=O)NCCc1c[nH]c3ccccc13)C(C)C)n2C +496004,COc1cc2c(cc1)n(C)c(C(=O)N[C@H](C(=O)NCCc1c[nH]c3ccccc13)C(C)C)c2,491.22999,[M+FA]-,15.0,val,COc1ccc2c(c1)cc(C(=O)N[C@H](C(=O)NCCc1c[nH]c3ccccc13)C(C)C)n2C +496005,COc1cc2c(cc1)n(C)c(C(=O)N[C@H](C(=O)NCCc1c[nH]c3ccccc13)C(C)C)c2,491.22999,[M+FA]-,20.0,val,COc1ccc2c(c1)cc(C(=O)N[C@H](C(=O)NCCc1c[nH]c3ccccc13)C(C)C)n2C +496006,COc1cc2c(cc1)n(C)c(C(=O)N[C@H](C(=O)NCCc1c[nH]c3ccccc13)C(C)C)c2,447.23907,[M+H]+,20.0,val,COc1ccc2c(c1)cc(C(=O)N[C@H](C(=O)NCCc1c[nH]c3ccccc13)C(C)C)n2C +496007,COc1cc2c(cc1)n(C)c(C(=O)N[C@H](C(=O)NCCc1c[nH]c3ccccc13)C(C)C)c2,447.23907,[M+H]+,20.0,val,COc1ccc2c(c1)cc(C(=O)N[C@H](C(=O)NCCc1c[nH]c3ccccc13)C(C)C)n2C +496008,COc1cc2c(cc1)n(C)c(C(=O)N[C@H](C(=O)NCCc1c[nH]c3ccccc13)C(C)C)c2,447.23907,[M+H]+,60.0,val,COc1ccc2c(c1)cc(C(=O)N[C@H](C(=O)NCCc1c[nH]c3ccccc13)C(C)C)n2C +496009,COc1cc2c(cc1)n(C)c(C(=O)N[C@H](C(=O)NCCc1c[nH]c3ccccc13)C(C)C)c2,447.23907,[M+H]+,15.0,val,COc1ccc2c(c1)cc(C(=O)N[C@H](C(=O)NCCc1c[nH]c3ccccc13)C(C)C)n2C +496010,COc1cc2c(cc1)n(C)c(C(=O)N[C@H](C(=O)NCCc1c[nH]c3ccccc13)C(C)C)c2,447.23907,[M+H]+,20.0,val,COc1ccc2c(c1)cc(C(=O)N[C@H](C(=O)NCCc1c[nH]c3ccccc13)C(C)C)n2C +496011,COc1ccc(CCNC(=O)C2CCN(c3ccc(-c4ccccc4)nn3)CC2)cc1OC,491.22999,[M+FA]-,20.0,val,COc1ccc(CCNC(=O)C2CCN(c3ccc(-c4ccccc4)nn3)CC2)cc1OC +496012,COc1ccc(CCNC(=O)C2CCN(c3ccc(-c4ccccc4)nn3)CC2)cc1OC,491.22999,[M+FA]-,20.0,val,COc1ccc(CCNC(=O)C2CCN(c3ccc(-c4ccccc4)nn3)CC2)cc1OC +496013,COc1ccc(CCNC(=O)C2CCN(c3ccc(-c4ccccc4)nn3)CC2)cc1OC,491.22999,[M+FA]-,60.0,val,COc1ccc(CCNC(=O)C2CCN(c3ccc(-c4ccccc4)nn3)CC2)cc1OC +496014,COc1ccc(CCNC(=O)C2CCN(c3ccc(-c4ccccc4)nn3)CC2)cc1OC,491.22999,[M+FA]-,15.0,val,COc1ccc(CCNC(=O)C2CCN(c3ccc(-c4ccccc4)nn3)CC2)cc1OC +496015,COc1ccc(CCNC(=O)C2CCN(c3ccc(-c4ccccc4)nn3)CC2)cc1OC,491.22999,[M+FA]-,20.0,val,COc1ccc(CCNC(=O)C2CCN(c3ccc(-c4ccccc4)nn3)CC2)cc1OC +496016,COc1ccc(CCNC(=O)C2CCN(c3ccc(-c4ccccc4)nn3)CC2)cc1OC,491.22999,[M+FA]-,60.0,val,COc1ccc(CCNC(=O)C2CCN(c3ccc(-c4ccccc4)nn3)CC2)cc1OC +496017,COc1ccc(CCNC(=O)C2CCN(c3ccc(-c4ccccc4)nn3)CC2)cc1OC,491.22999,[M+FA]-,20.0,val,COc1ccc(CCNC(=O)C2CCN(c3ccc(-c4ccccc4)nn3)CC2)cc1OC +496018,COc1ccc(CCNC(=O)C2CCN(c3ccc(-c4ccccc4)nn3)CC2)cc1OC,491.22999,[M+FA]-,15.0,val,COc1ccc(CCNC(=O)C2CCN(c3ccc(-c4ccccc4)nn3)CC2)cc1OC +496019,Cc1nc2ccccc2c(=O)n1CC1CCN(C(=O)c2ccc(N3CCOCC3)cc2)CC1,447.23907,[M+H]+,20.0,val,Cc1nc2ccccc2c(=O)n1CC1CCN(C(=O)c2ccc(N3CCOCC3)cc2)CC1 +496020,Cc1nc2ccccc2c(=O)n1CC1CCN(C(=O)c2ccc(N3CCOCC3)cc2)CC1,447.23907,[M+H]+,20.0,val,Cc1nc2ccccc2c(=O)n1CC1CCN(C(=O)c2ccc(N3CCOCC3)cc2)CC1 +496021,Cc1nc2ccccc2c(=O)n1CC1CCN(C(=O)c2ccc(N3CCOCC3)cc2)CC1,447.23907,[M+H]+,15.0,val,Cc1nc2ccccc2c(=O)n1CC1CCN(C(=O)c2ccc(N3CCOCC3)cc2)CC1 +496022,Cc1nc2ccccc2c(=O)n1CC1CCN(C(=O)c2ccc(N3CCOCC3)cc2)CC1,447.23907,[M+H]+,60.0,val,Cc1nc2ccccc2c(=O)n1CC1CCN(C(=O)c2ccc(N3CCOCC3)cc2)CC1 +496023,Cc1nc2ccccc2c(=O)n1CC1CCN(C(=O)c2ccc(N3CCOCC3)cc2)CC1,447.23907,[M+H]+,30.0,val,Cc1nc2ccccc2c(=O)n1CC1CCN(C(=O)c2ccc(N3CCOCC3)cc2)CC1 +496024,Cc1nc2ccccc2c(=O)n1CC1CCN(C(=O)c2ccc(N3CCOCC3)cc2)CC1,447.23907,[M+H]+,20.0,val,Cc1nc2ccccc2c(=O)n1CC1CCN(C(=O)c2ccc(N3CCOCC3)cc2)CC1 +496025,Cc1nc2ccccc2c(=O)n1CC1CCN(C(=O)c2ccc(N3CCOCC3)cc2)CC1,447.23907,[M+H]+,60.0,val,Cc1nc2ccccc2c(=O)n1CC1CCN(C(=O)c2ccc(N3CCOCC3)cc2)CC1 +496026,Cc1nc2ccccc2c(=O)n1CC1CCN(C(=O)c2ccc(N3CCOCC3)cc2)CC1,447.23907,[M+H]+,20.0,val,Cc1nc2ccccc2c(=O)n1CC1CCN(C(=O)c2ccc(N3CCOCC3)cc2)CC1 +496027,COc1ccc(CCNC(=O)C2CCN(c3ccc(-c4ccccc4)nn3)CC2)cc1OC,447.23907,[M+H]+,20.0,val,COc1ccc(CCNC(=O)C2CCN(c3ccc(-c4ccccc4)nn3)CC2)cc1OC +496028,COc1ccc(CCNC(=O)C2CCN(c3ccc(-c4ccccc4)nn3)CC2)cc1OC,447.23907,[M+H]+,20.0,val,COc1ccc(CCNC(=O)C2CCN(c3ccc(-c4ccccc4)nn3)CC2)cc1OC +496029,COc1ccc(CCNC(=O)C2CCN(c3ccc(-c4ccccc4)nn3)CC2)cc1OC,447.23907,[M+H]+,60.0,val,COc1ccc(CCNC(=O)C2CCN(c3ccc(-c4ccccc4)nn3)CC2)cc1OC +496030,COc1ccc(CCNC(=O)C2CCN(c3ccc(-c4ccccc4)nn3)CC2)cc1OC,447.23907,[M+H]+,15.0,val,COc1ccc(CCNC(=O)C2CCN(c3ccc(-c4ccccc4)nn3)CC2)cc1OC +496031,COc1ccc(CCNC(=O)C2CCN(c3ccc(-c4ccccc4)nn3)CC2)cc1OC,447.23907,[M+H]+,20.0,val,COc1ccc(CCNC(=O)C2CCN(c3ccc(-c4ccccc4)nn3)CC2)cc1OC +496032,CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCOCC2)cc1,464.21909,[M-H]-,20.0,val,CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCOCC2)cc1 +496033,CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCOCC2)cc1,464.21909,[M-H]-,20.0,val,CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCOCC2)cc1 +496034,CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCOCC2)cc1,464.21909,[M-H]-,60.0,val,CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCOCC2)cc1 +496035,CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCOCC2)cc1,464.21909,[M-H]-,30.0,val,CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCOCC2)cc1 +496036,CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCOCC2)cc1,464.21909,[M-H]-,20.0,val,CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCOCC2)cc1 +496037,CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCOCC2)cc1,464.21909,[M-H]-,60.0,val,CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCOCC2)cc1 +496038,CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCOCC2)cc1,464.21909,[M-H]-,30.0,val,CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCOCC2)cc1 +496039,CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCOCC2)cc1,464.21909,[M-H]-,20.0,val,CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCOCC2)cc1 +496040,CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCOCC2)cc1,500.19577,[M+Cl]-,20.0,val,CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCOCC2)cc1 +496041,CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCOCC2)cc1,500.19577,[M+Cl]-,20.0,val,CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCOCC2)cc1 +496042,CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCOCC2)cc1,500.19577,[M+Cl]-,60.0,val,CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCOCC2)cc1 +496043,CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCOCC2)cc1,500.19577,[M+Cl]-,15.0,val,CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCOCC2)cc1 +496044,CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCOCC2)cc1,500.19577,[M+Cl]-,20.0,val,CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCOCC2)cc1 +496045,CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCOCC2)cc1,466.23365,[M+H]+,20.0,val,CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCOCC2)cc1 +496046,CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCOCC2)cc1,466.23365,[M+H]+,20.0,val,CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCOCC2)cc1 +496047,CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCOCC2)cc1,466.23365,[M+H]+,60.0,val,CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCOCC2)cc1 +496048,CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCOCC2)cc1,466.23365,[M+H]+,30.0,val,CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCOCC2)cc1 +496049,CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCOCC2)cc1,466.23365,[M+H]+,20.0,val,CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCOCC2)cc1 +496050,CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCOCC2)cc1,466.23365,[M+H]+,60.0,val,CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCOCC2)cc1 +496051,CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCOCC2)cc1,466.23365,[M+H]+,30.0,val,CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCOCC2)cc1 +496052,CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCOCC2)cc1,466.23365,[M+H]+,20.0,val,CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCOCC2)cc1 +496053,CSc1ccc(CNC(=O)CSc2nccc(N3CCN(c4c(C)ccc(C)c4)CC3)n2)cc1,538.19521,[M+FA]-,20.0,val,CSc1ccc(CNC(=O)CSc2nccc(N3CCN(c4cc(C)ccc4C)CC3)n2)cc1 +496054,CSc1ccc(CNC(=O)CSc2nccc(N3CCN(c4c(C)ccc(C)c4)CC3)n2)cc1,538.19521,[M+FA]-,60.0,val,CSc1ccc(CNC(=O)CSc2nccc(N3CCN(c4cc(C)ccc4C)CC3)n2)cc1 +496055,CSc1ccc(CNC(=O)CSc2nccc(N3CCN(c4c(C)ccc(C)c4)CC3)n2)cc1,494.20428,[M+H]+,20.0,val,CSc1ccc(CNC(=O)CSc2nccc(N3CCN(c4cc(C)ccc4C)CC3)n2)cc1 +496056,CSc1ccc(CNC(=O)CSc2nccc(N3CCN(c4c(C)ccc(C)c4)CC3)n2)cc1,494.20428,[M+H]+,20.0,val,CSc1ccc(CNC(=O)CSc2nccc(N3CCN(c4cc(C)ccc4C)CC3)n2)cc1 +496057,CSc1ccc(CNC(=O)CSc2nccc(N3CCN(c4c(C)ccc(C)c4)CC3)n2)cc1,494.20428,[M+H]+,60.0,val,CSc1ccc(CNC(=O)CSc2nccc(N3CCN(c4cc(C)ccc4C)CC3)n2)cc1 +496058,CSc1ccc(CNC(=O)CSc2nccc(N3CCN(c4c(C)ccc(C)c4)CC3)n2)cc1,494.20428,[M+H]+,30.0,val,CSc1ccc(CNC(=O)CSc2nccc(N3CCN(c4cc(C)ccc4C)CC3)n2)cc1 +496059,CSc1ccc(CNC(=O)CSc2nccc(N3CCN(c4c(C)ccc(C)c4)CC3)n2)cc1,494.20428,[M+H]+,20.0,val,CSc1ccc(CNC(=O)CSc2nccc(N3CCN(c4cc(C)ccc4C)CC3)n2)cc1 +496060,CSc1ccc(CNC(=O)CSc2nccc(N3CCN(c4c(C)ccc(C)c4)CC3)n2)cc1,494.20428,[M+H]+,60.0,val,CSc1ccc(CNC(=O)CSc2nccc(N3CCN(c4cc(C)ccc4C)CC3)n2)cc1 +496061,CSc1ccc(CNC(=O)CSc2nccc(N3CCN(c4c(C)ccc(C)c4)CC3)n2)cc1,494.20428,[M+H]+,30.0,val,CSc1ccc(CNC(=O)CSc2nccc(N3CCN(c4cc(C)ccc4C)CC3)n2)cc1 +496062,CSc1ccc(CNC(=O)CSc2nccc(N3CCN(c4c(C)ccc(C)c4)CC3)n2)cc1,494.20428,[M+H]+,20.0,val,CSc1ccc(CNC(=O)CSc2nccc(N3CCN(c4cc(C)ccc4C)CC3)n2)cc1 +496063,Cc1nn(-c2nn3c(C)nnc3cc2)c(C)c1CCC(=O)N1CCC(Cc2ccccc2)CC1,458.26628,[M+H]+,20.0,val,Cc1nn(-c2ccc3nnc(C)n3n2)c(C)c1CCC(=O)N1CCC(Cc2ccccc2)CC1 +496064,Cc1nn(-c2nn3c(C)nnc3cc2)c(C)c1CCC(=O)N1CCC(Cc2ccccc2)CC1,458.26628,[M+H]+,20.0,val,Cc1nn(-c2ccc3nnc(C)n3n2)c(C)c1CCC(=O)N1CCC(Cc2ccccc2)CC1 +496065,Cc1nn(-c2nn3c(C)nnc3cc2)c(C)c1CCC(=O)N1CCC(Cc2ccccc2)CC1,458.26628,[M+H]+,60.0,val,Cc1nn(-c2ccc3nnc(C)n3n2)c(C)c1CCC(=O)N1CCC(Cc2ccccc2)CC1 +496066,Cc1nn(-c2nn3c(C)nnc3cc2)c(C)c1CCC(=O)N1CCC(Cc2ccccc2)CC1,458.26628,[M+H]+,20.0,val,Cc1nn(-c2ccc3nnc(C)n3n2)c(C)c1CCC(=O)N1CCC(Cc2ccccc2)CC1 +496067,Cc1nn(-c2nn3c(C)nnc3cc2)c(C)c1CCC(=O)N1CCC(Cc2ccccc2)CC1,458.26628,[M+H]+,60.0,val,Cc1nn(-c2ccc3nnc(C)n3n2)c(C)c1CCC(=O)N1CCC(Cc2ccccc2)CC1 +496068,CCCC(=O)O[C@]1(C(=O)CCl)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(=O)C[C@@]21C,479.19951,[M+H]+,20.0,val,CCCC(=O)O[C@]1(C(=O)CCl)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(=O)C[C@@]21C +496069,CCCC(=O)O[C@]1(C(=O)CCl)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(=O)C[C@@]21C,479.19951,[M+H]+,20.0,val,CCCC(=O)O[C@]1(C(=O)CCl)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(=O)C[C@@]21C +496070,CCCC(=O)O[C@]1(C(=O)CCl)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(=O)C[C@@]21C,479.19951,[M+H]+,60.0,val,CCCC(=O)O[C@]1(C(=O)CCl)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(=O)C[C@@]21C +496071,CCCC(=O)O[C@]1(C(=O)CCl)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(=O)C[C@@]21C,479.19951,[M+H]+,30.0,val,CCCC(=O)O[C@]1(C(=O)CCl)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(=O)C[C@@]21C +496072,CCCC(=O)O[C@]1(C(=O)CCl)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(=O)C[C@@]21C,479.19951,[M+H]+,20.0,val,CCCC(=O)O[C@]1(C(=O)CCl)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(=O)C[C@@]21C +496073,CCCC(=O)O[C@]1(C(=O)CCl)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(=O)C[C@@]21C,479.19951,[M+H]+,60.0,val,CCCC(=O)O[C@]1(C(=O)CCl)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(=O)C[C@@]21C +496074,CCCC(=O)O[C@]1(C(=O)CCl)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(=O)C[C@@]21C,479.19951,[M+H]+,30.0,val,CCCC(=O)O[C@]1(C(=O)CCl)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(=O)C[C@@]21C +496075,CCCC(=O)O[C@]1(C(=O)CCl)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(=O)C[C@@]21C,479.19951,[M+H]+,20.0,val,CCCC(=O)O[C@]1(C(=O)CCl)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(=O)C[C@@]21C +496076,CCCC(=O)O[C@]1(C(=O)CCl)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(=O)C[C@@]21C,479.19951,[M+H]+,20.0,val,CCCC(=O)O[C@]1(C(=O)CCl)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(=O)C[C@@]21C +496077,CCCC(=O)O[C@]1(C(=O)CCl)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(=O)C[C@@]21C,479.19951,[M+H]+,20.0,val,CCCC(=O)O[C@]1(C(=O)CCl)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(=O)C[C@@]21C +496078,CCCC(=O)O[C@]1(C(=O)CCl)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(=O)C[C@@]21C,479.19951,[M+H]+,60.0,val,CCCC(=O)O[C@]1(C(=O)CCl)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(=O)C[C@@]21C +496079,CCCC(=O)O[C@]1(C(=O)CCl)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(=O)C[C@@]21C,479.19951,[M+H]+,30.0,val,CCCC(=O)O[C@]1(C(=O)CCl)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(=O)C[C@@]21C +496080,CCCC(=O)O[C@]1(C(=O)CCl)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(=O)C[C@@]21C,479.19951,[M+H]+,20.0,val,CCCC(=O)O[C@]1(C(=O)CCl)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(=O)C[C@@]21C +496081,CNC(=O)COc1cc2cc(Nc3nc(N4CCC(C(=O)N(C)C)CC4)ncc3Cl)cc(OC)c2n(C)c1=O,556.20807,[M-H]-,20.0,val,CNC(=O)COc1cc2cc(Nc3nc(N4CCC(C(=O)N(C)C)CC4)ncc3Cl)cc(OC)c2n(C)c1=O +496082,CNC(=O)COc1cc2cc(Nc3nc(N4CCC(C(=O)N(C)C)CC4)ncc3Cl)cc(OC)c2n(C)c1=O,556.20807,[M-H]-,20.0,val,CNC(=O)COc1cc2cc(Nc3nc(N4CCC(C(=O)N(C)C)CC4)ncc3Cl)cc(OC)c2n(C)c1=O +496083,CNC(=O)COc1cc2cc(Nc3nc(N4CCC(C(=O)N(C)C)CC4)ncc3Cl)cc(OC)c2n(C)c1=O,556.20807,[M-H]-,60.0,val,CNC(=O)COc1cc2cc(Nc3nc(N4CCC(C(=O)N(C)C)CC4)ncc3Cl)cc(OC)c2n(C)c1=O +496084,CNC(=O)COc1cc2cc(Nc3nc(N4CCC(C(=O)N(C)C)CC4)ncc3Cl)cc(OC)c2n(C)c1=O,556.20807,[M-H]-,20.0,val,CNC(=O)COc1cc2cc(Nc3nc(N4CCC(C(=O)N(C)C)CC4)ncc3Cl)cc(OC)c2n(C)c1=O +496085,CNC(=O)COc1cc2cc(Nc3nc(N4CCC(C(=O)N(C)C)CC4)ncc3Cl)cc(OC)c2n(C)c1=O,556.20807,[M-H]-,45.0,val,CNC(=O)COc1cc2cc(Nc3nc(N4CCC(C(=O)N(C)C)CC4)ncc3Cl)cc(OC)c2n(C)c1=O +496086,CNC(=O)COc1cc2cc(Nc3nc(N4CCC(C(=O)N(C)C)CC4)ncc3Cl)cc(OC)c2n(C)c1=O,556.20807,[M-H]-,60.0,val,CNC(=O)COc1cc2cc(Nc3nc(N4CCC(C(=O)N(C)C)CC4)ncc3Cl)cc(OC)c2n(C)c1=O +496087,CNC(=O)COc1cc2cc(Nc3nc(N4CCC(C(=O)N(C)C)CC4)ncc3Cl)cc(OC)c2n(C)c1=O,556.20807,[M-H]-,20.0,val,CNC(=O)COc1cc2cc(Nc3nc(N4CCC(C(=O)N(C)C)CC4)ncc3Cl)cc(OC)c2n(C)c1=O +496088,CNC(=O)COc1cc2cc(Nc3nc(N4CCC(C(=O)N(C)C)CC4)ncc3Cl)cc(OC)c2n(C)c1=O,556.20807,[M-H]-,45.0,val,CNC(=O)COc1cc2cc(Nc3nc(N4CCC(C(=O)N(C)C)CC4)ncc3Cl)cc(OC)c2n(C)c1=O +496089,CNC(=O)COc1cc2cc(Nc3nc(N4CCC(C(=O)N(C)C)CC4)ncc3Cl)cc(OC)c2n(C)c1=O,592.18475,[M+Cl]-,20.0,val,CNC(=O)COc1cc2cc(Nc3nc(N4CCC(C(=O)N(C)C)CC4)ncc3Cl)cc(OC)c2n(C)c1=O +496090,CNC(=O)COc1cc2cc(Nc3nc(N4CCC(C(=O)N(C)C)CC4)ncc3Cl)cc(OC)c2n(C)c1=O,592.18475,[M+Cl]-,20.0,val,CNC(=O)COc1cc2cc(Nc3nc(N4CCC(C(=O)N(C)C)CC4)ncc3Cl)cc(OC)c2n(C)c1=O +496091,CNC(=O)COc1cc2cc(Nc3nc(N4CCC(C(=O)N(C)C)CC4)ncc3Cl)cc(OC)c2n(C)c1=O,592.18475,[M+Cl]-,60.0,val,CNC(=O)COc1cc2cc(Nc3nc(N4CCC(C(=O)N(C)C)CC4)ncc3Cl)cc(OC)c2n(C)c1=O +496092,CNC(=O)COc1cc2cc(Nc3nc(N4CCC(C(=O)N(C)C)CC4)ncc3Cl)cc(OC)c2n(C)c1=O,558.22262,[M+H]+,20.0,val,CNC(=O)COc1cc2cc(Nc3nc(N4CCC(C(=O)N(C)C)CC4)ncc3Cl)cc(OC)c2n(C)c1=O +496093,CNC(=O)COc1cc2cc(Nc3nc(N4CCC(C(=O)N(C)C)CC4)ncc3Cl)cc(OC)c2n(C)c1=O,558.22262,[M+H]+,20.0,val,CNC(=O)COc1cc2cc(Nc3nc(N4CCC(C(=O)N(C)C)CC4)ncc3Cl)cc(OC)c2n(C)c1=O +496094,CNC(=O)COc1cc2cc(Nc3nc(N4CCC(C(=O)N(C)C)CC4)ncc3Cl)cc(OC)c2n(C)c1=O,558.22262,[M+H]+,60.0,val,CNC(=O)COc1cc2cc(Nc3nc(N4CCC(C(=O)N(C)C)CC4)ncc3Cl)cc(OC)c2n(C)c1=O +496095,CNC(=O)COc1cc2cc(Nc3nc(N4CCC(C(=O)N(C)C)CC4)ncc3Cl)cc(OC)c2n(C)c1=O,558.22262,[M+H]+,30.0,val,CNC(=O)COc1cc2cc(Nc3nc(N4CCC(C(=O)N(C)C)CC4)ncc3Cl)cc(OC)c2n(C)c1=O +496096,CNC(=O)COc1cc2cc(Nc3nc(N4CCC(C(=O)N(C)C)CC4)ncc3Cl)cc(OC)c2n(C)c1=O,558.22262,[M+H]+,20.0,val,CNC(=O)COc1cc2cc(Nc3nc(N4CCC(C(=O)N(C)C)CC4)ncc3Cl)cc(OC)c2n(C)c1=O +496097,O=C([C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)c1cc2ccccc2cc1)N1CCCC(O)CC1,465.2395,[M+FA]-,20.0,val,O=C([C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)c1ccc2ccccc2c1)N1CCCC(O)CC1 +496098,O=C([C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)c1cc2ccccc2cc1)N1CCCC(O)CC1,465.2395,[M+FA]-,60.0,val,O=C([C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)c1ccc2ccccc2c1)N1CCCC(O)CC1 +496099,O=C([C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)c1cc2ccccc2cc1)N1CCCC(O)CC1,465.2395,[M+FA]-,15.0,val,O=C([C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)c1ccc2ccccc2c1)N1CCCC(O)CC1 +496100,O=C([C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)c1cc2ccccc2cc1)N1CCCC(O)CC1,465.2395,[M+FA]-,20.0,val,O=C([C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)c1ccc2ccccc2c1)N1CCCC(O)CC1 +496101,O=C([C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)c1cc2ccccc2cc1)N1CCCC(O)CC1,421.24857,[M+H]+,20.0,val,O=C([C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)c1ccc2ccccc2c1)N1CCCC(O)CC1 +496102,O=C([C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)c1cc2ccccc2cc1)N1CCCC(O)CC1,421.24857,[M+H]+,20.0,val,O=C([C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)c1ccc2ccccc2c1)N1CCCC(O)CC1 +496103,O=C([C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)c1cc2ccccc2cc1)N1CCCC(O)CC1,421.24857,[M+H]+,60.0,val,O=C([C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)c1ccc2ccccc2c1)N1CCCC(O)CC1 +496104,O=C([C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)c1cc2ccccc2cc1)N1CCCC(O)CC1,421.24857,[M+H]+,15.0,val,O=C([C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)c1ccc2ccccc2c1)N1CCCC(O)CC1 +496105,O=C([C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)c1cc2ccccc2cc1)N1CCCC(O)CC1,421.24857,[M+H]+,20.0,val,O=C([C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)c1ccc2ccccc2c1)N1CCCC(O)CC1 +496106,O=C([C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)c1cc2ccccc2cc1)N1CCCC(O)CC1,421.24857,[M+H]+,60.0,val,O=C([C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)c1ccc2ccccc2c1)N1CCCC(O)CC1 +496107,O=C([C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)c1cc2ccccc2cc1)N1CCCC(O)CC1,421.24857,[M+H]+,15.0,val,O=C([C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)c1ccc2ccccc2c1)N1CCCC(O)CC1 +496108,O=C([C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)c1cc2ccccc2cc1)N1CCCC(O)CC1,421.24857,[M+H]+,20.0,val,O=C([C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)c1ccc2ccccc2c1)N1CCCC(O)CC1 +496109,COC(=O)[C@@]12OC[C@]34[C@H]([C@@H](O)[C@@H]1O)[C@@]1(C)CC(=O)C(O)=C(C)[C@@H]1C[C@H]3OC(=O)[C@H](OC(=O)C=C(C)C)[C@@H]24,565.19266,[M+FA]-,20.0,val,COC(=O)[C@@]12OC[C@]34[C@H]([C@@H](O)[C@@H]1O)[C@@]1(C)CC(=O)C(O)=C(C)[C@@H]1C[C@H]3OC(=O)[C@H](OC(=O)C=C(C)C)[C@@H]24 +496110,COC(=O)[C@@]12OC[C@]34[C@H]([C@@H](O)[C@@H]1O)[C@@]1(C)CC(=O)C(O)=C(C)[C@@H]1C[C@H]3OC(=O)[C@H](OC(=O)C=C(C)C)[C@@H]24,565.19266,[M+FA]-,20.0,val,COC(=O)[C@@]12OC[C@]34[C@H]([C@@H](O)[C@@H]1O)[C@@]1(C)CC(=O)C(O)=C(C)[C@@H]1C[C@H]3OC(=O)[C@H](OC(=O)C=C(C)C)[C@@H]24 +496111,COC(=O)[C@@]12OC[C@]34[C@H]([C@@H](O)[C@@H]1O)[C@@]1(C)CC(=O)C(O)=C(C)[C@@H]1C[C@H]3OC(=O)[C@H](OC(=O)C=C(C)C)[C@@H]24,565.19266,[M+FA]-,60.0,val,COC(=O)[C@@]12OC[C@]34[C@H]([C@@H](O)[C@@H]1O)[C@@]1(C)CC(=O)C(O)=C(C)[C@@H]1C[C@H]3OC(=O)[C@H](OC(=O)C=C(C)C)[C@@H]24 +496112,COC(=O)[C@@]12OC[C@]34[C@H]([C@@H](O)[C@@H]1O)[C@@]1(C)CC(=O)C(O)=C(C)[C@@H]1C[C@H]3OC(=O)[C@H](OC(=O)C=C(C)C)[C@@H]24,565.19266,[M+FA]-,15.0,val,COC(=O)[C@@]12OC[C@]34[C@H]([C@@H](O)[C@@H]1O)[C@@]1(C)CC(=O)C(O)=C(C)[C@@H]1C[C@H]3OC(=O)[C@H](OC(=O)C=C(C)C)[C@@H]24 +496113,COC(=O)[C@@]12OC[C@]34[C@H]([C@@H](O)[C@@H]1O)[C@@]1(C)CC(=O)C(O)=C(C)[C@@H]1C[C@H]3OC(=O)[C@H](OC(=O)C=C(C)C)[C@@H]24,565.19266,[M+FA]-,20.0,val,COC(=O)[C@@]12OC[C@]34[C@H]([C@@H](O)[C@@H]1O)[C@@]1(C)CC(=O)C(O)=C(C)[C@@H]1C[C@H]3OC(=O)[C@H](OC(=O)C=C(C)C)[C@@H]24 +496114,COC(=O)[C@@]12OC[C@]34[C@H]([C@@H](O)[C@@H]1O)[C@@]1(C)CC(=O)C(O)=C(C)[C@@H]1C[C@H]3OC(=O)[C@H](OC(=O)C=C(C)C)[C@@H]24,521.20174,[M+H]+,20.0,val,COC(=O)[C@@]12OC[C@]34[C@H]([C@@H](O)[C@@H]1O)[C@@]1(C)CC(=O)C(O)=C(C)[C@@H]1C[C@H]3OC(=O)[C@H](OC(=O)C=C(C)C)[C@@H]24 +496115,COC(=O)[C@@]12OC[C@]34[C@H]([C@@H](O)[C@@H]1O)[C@@]1(C)CC(=O)C(O)=C(C)[C@@H]1C[C@H]3OC(=O)[C@H](OC(=O)C=C(C)C)[C@@H]24,521.20174,[M+H]+,20.0,val,COC(=O)[C@@]12OC[C@]34[C@H]([C@@H](O)[C@@H]1O)[C@@]1(C)CC(=O)C(O)=C(C)[C@@H]1C[C@H]3OC(=O)[C@H](OC(=O)C=C(C)C)[C@@H]24 +496116,COC(=O)[C@@]12OC[C@]34[C@H]([C@@H](O)[C@@H]1O)[C@@]1(C)CC(=O)C(O)=C(C)[C@@H]1C[C@H]3OC(=O)[C@H](OC(=O)C=C(C)C)[C@@H]24,521.20174,[M+H]+,60.0,val,COC(=O)[C@@]12OC[C@]34[C@H]([C@@H](O)[C@@H]1O)[C@@]1(C)CC(=O)C(O)=C(C)[C@@H]1C[C@H]3OC(=O)[C@H](OC(=O)C=C(C)C)[C@@H]24 +496117,COC(=O)[C@@]12OC[C@]34[C@H]([C@@H](O)[C@@H]1O)[C@@]1(C)CC(=O)C(O)=C(C)[C@@H]1C[C@H]3OC(=O)[C@H](OC(=O)C=C(C)C)[C@@H]24,521.20174,[M+H]+,15.0,val,COC(=O)[C@@]12OC[C@]34[C@H]([C@@H](O)[C@@H]1O)[C@@]1(C)CC(=O)C(O)=C(C)[C@@H]1C[C@H]3OC(=O)[C@H](OC(=O)C=C(C)C)[C@@H]24 +496118,COC(=O)[C@@]12OC[C@]34[C@H]([C@@H](O)[C@@H]1O)[C@@]1(C)CC(=O)C(O)=C(C)[C@@H]1C[C@H]3OC(=O)[C@H](OC(=O)C=C(C)C)[C@@H]24,521.20174,[M+H]+,20.0,val,COC(=O)[C@@]12OC[C@]34[C@H]([C@@H](O)[C@@H]1O)[C@@]1(C)CC(=O)C(O)=C(C)[C@@H]1C[C@H]3OC(=O)[C@H](OC(=O)C=C(C)C)[C@@H]24 +496119,Cc1cc(=O)c2c(O)cc(O[C@@H]3O[C@H](COC(=O)C4=CC[C@H](C(C)(C)O)CC4)[C@@H](O)[C@H](O)[C@H]3O)cc2o1,565.19266,[M+FA]-,20.0,val,Cc1cc(=O)c2c(O)cc(O[C@@H]3O[C@H](COC(=O)C4=CC[C@H](C(C)(C)O)CC4)[C@@H](O)[C@H](O)[C@H]3O)cc2o1 +496120,Cc1cc(=O)c2c(O)cc(O[C@@H]3O[C@H](COC(=O)C4=CC[C@H](C(C)(C)O)CC4)[C@@H](O)[C@H](O)[C@H]3O)cc2o1,565.19266,[M+FA]-,20.0,val,Cc1cc(=O)c2c(O)cc(O[C@@H]3O[C@H](COC(=O)C4=CC[C@H](C(C)(C)O)CC4)[C@@H](O)[C@H](O)[C@H]3O)cc2o1 +496121,Cc1cc(=O)c2c(O)cc(O[C@@H]3O[C@H](COC(=O)C4=CC[C@H](C(C)(C)O)CC4)[C@@H](O)[C@H](O)[C@H]3O)cc2o1,565.19266,[M+FA]-,60.0,val,Cc1cc(=O)c2c(O)cc(O[C@@H]3O[C@H](COC(=O)C4=CC[C@H](C(C)(C)O)CC4)[C@@H](O)[C@H](O)[C@H]3O)cc2o1 +496122,Cc1cc(=O)c2c(O)cc(O[C@@H]3O[C@H](COC(=O)C4=CC[C@H](C(C)(C)O)CC4)[C@@H](O)[C@H](O)[C@H]3O)cc2o1,565.19266,[M+FA]-,15.0,val,Cc1cc(=O)c2c(O)cc(O[C@@H]3O[C@H](COC(=O)C4=CC[C@H](C(C)(C)O)CC4)[C@@H](O)[C@H](O)[C@H]3O)cc2o1 +496123,Cc1cc(=O)c2c(O)cc(O[C@@H]3O[C@H](COC(=O)C4=CC[C@H](C(C)(C)O)CC4)[C@@H](O)[C@H](O)[C@H]3O)cc2o1,565.19266,[M+FA]-,20.0,val,Cc1cc(=O)c2c(O)cc(O[C@@H]3O[C@H](COC(=O)C4=CC[C@H](C(C)(C)O)CC4)[C@@H](O)[C@H](O)[C@H]3O)cc2o1 +496124,COc1c(O)ccc(C2OCC3C(c4cc(OC)c(OC5OC(CO)C(O)C(O)C5O)cc4)OCC23)c1,519.18719,[M-H]-,20.0,val,COc1cc(C2OCC3C(c4ccc(OC5OC(CO)C(O)C(O)C5O)c(OC)c4)OCC23)ccc1O +496125,COc1c(O)ccc(C2OCC3C(c4cc(OC)c(OC5OC(CO)C(O)C(O)C5O)cc4)OCC23)c1,519.18719,[M-H]-,20.0,val,COc1cc(C2OCC3C(c4ccc(OC5OC(CO)C(O)C(O)C5O)c(OC)c4)OCC23)ccc1O +496126,COc1c(O)ccc(C2OCC3C(c4cc(OC)c(OC5OC(CO)C(O)C(O)C5O)cc4)OCC23)c1,519.18719,[M-H]-,60.0,val,COc1cc(C2OCC3C(c4ccc(OC5OC(CO)C(O)C(O)C5O)c(OC)c4)OCC23)ccc1O +496127,COc1c(O)ccc(C2OCC3C(c4cc(OC)c(OC5OC(CO)C(O)C(O)C5O)cc4)OCC23)c1,519.18719,[M-H]-,15.0,val,COc1cc(C2OCC3C(c4ccc(OC5OC(CO)C(O)C(O)C5O)c(OC)c4)OCC23)ccc1O +496128,COc1c(O)ccc(C2OCC3C(c4cc(OC)c(OC5OC(CO)C(O)C(O)C5O)cc4)OCC23)c1,519.18719,[M-H]-,20.0,val,COc1cc(C2OCC3C(c4ccc(OC5OC(CO)C(O)C(O)C5O)c(OC)c4)OCC23)ccc1O +496129,COc1c(O)ccc(C2OCC3C(c4cc(OC)c(OC5OC(CO)C(O)C(O)C5O)cc4)OCC23)c1,519.18719,[M-H]-,60.0,val,COc1cc(C2OCC3C(c4ccc(OC5OC(CO)C(O)C(O)C5O)c(OC)c4)OCC23)ccc1O +496130,COc1c(O)ccc(C2OCC3C(c4cc(OC)c(OC5OC(CO)C(O)C(O)C5O)cc4)OCC23)c1,519.18719,[M-H]-,15.0,val,COc1cc(C2OCC3C(c4ccc(OC5OC(CO)C(O)C(O)C5O)c(OC)c4)OCC23)ccc1O +496131,COc1c(O)ccc(C2OCC3C(c4cc(OC)c(OC5OC(CO)C(O)C(O)C5O)cc4)OCC23)c1,519.18719,[M-H]-,20.0,val,COc1cc(C2OCC3C(c4ccc(OC5OC(CO)C(O)C(O)C5O)c(OC)c4)OCC23)ccc1O +496132,COc1c(O)ccc(C2OCC3C(c4cc(OC)c(OC5OC(CO)C(O)C(O)C5O)cc4)OCC23)c1,555.16386,[M+Cl]-,30.0,val,COc1cc(C2OCC3C(c4ccc(OC5OC(CO)C(O)C(O)C5O)c(OC)c4)OCC23)ccc1O +496133,COc1c(O)ccc(C2OCC3C(c4cc(OC)c(OC5OC(CO)C(O)C(O)C5O)cc4)OCC23)c1,555.16386,[M+Cl]-,30.0,val,COc1cc(C2OCC3C(c4ccc(OC5OC(CO)C(O)C(O)C5O)c(OC)c4)OCC23)ccc1O +496134,COc1c(O)ccc(C2OCC3C(c4cc(OC)c(OC5OC(CO)C(O)C(O)C5O)cc4)OCC23)c1,555.16386,[M+Cl]-,60.0,val,COc1cc(C2OCC3C(c4ccc(OC5OC(CO)C(O)C(O)C5O)c(OC)c4)OCC23)ccc1O +496135,COc1c(O)ccc(C2OCC3C(c4cc(OC)c(OC5OC(CO)C(O)C(O)C5O)cc4)OCC23)c1,555.16386,[M+Cl]-,30.0,val,COc1cc(C2OCC3C(c4ccc(OC5OC(CO)C(O)C(O)C5O)c(OC)c4)OCC23)ccc1O +496136,COc1c(O)ccc(C2OCC3C(c4cc(OC)c(OC5OC(CO)C(O)C(O)C5O)cc4)OCC23)c1,565.19266,[M+FA]-,20.0,val,COc1cc(C2OCC3C(c4ccc(OC5OC(CO)C(O)C(O)C5O)c(OC)c4)OCC23)ccc1O +496137,COc1c(O)ccc(C2OCC3C(c4cc(OC)c(OC5OC(CO)C(O)C(O)C5O)cc4)OCC23)c1,565.19266,[M+FA]-,20.0,val,COc1cc(C2OCC3C(c4ccc(OC5OC(CO)C(O)C(O)C5O)c(OC)c4)OCC23)ccc1O +496138,COc1c(O)ccc(C2OCC3C(c4cc(OC)c(OC5OC(CO)C(O)C(O)C5O)cc4)OCC23)c1,565.19266,[M+FA]-,30.0,val,COc1cc(C2OCC3C(c4ccc(OC5OC(CO)C(O)C(O)C5O)c(OC)c4)OCC23)ccc1O +496139,COc1c(O)ccc(C2OCC3C(c4cc(OC)c(OC5OC(CO)C(O)C(O)C5O)cc4)OCC23)c1,565.19266,[M+FA]-,60.0,val,COc1cc(C2OCC3C(c4ccc(OC5OC(CO)C(O)C(O)C5O)c(OC)c4)OCC23)ccc1O +496140,COc1c(O)ccc(C2OCC3C(c4cc(OC)c(OC5OC(CO)C(O)C(O)C5O)cc4)OCC23)c1,565.19266,[M+FA]-,15.0,val,COc1cc(C2OCC3C(c4ccc(OC5OC(CO)C(O)C(O)C5O)c(OC)c4)OCC23)ccc1O +496141,COc1c(O)ccc(C2OCC3C(c4cc(OC)c(OC5OC(CO)C(O)C(O)C5O)cc4)OCC23)c1,565.19266,[M+FA]-,20.0,val,COc1cc(C2OCC3C(c4ccc(OC5OC(CO)C(O)C(O)C5O)c(OC)c4)OCC23)ccc1O +496142,COc1c(O)ccc(C2OCC3C(c4cc(OC)c(OC5OC(CO)C(O)C(O)C5O)cc4)OCC23)c1,565.19266,[M+FA]-,60.0,val,COc1cc(C2OCC3C(c4ccc(OC5OC(CO)C(O)C(O)C5O)c(OC)c4)OCC23)ccc1O +496143,COc1c(O)ccc(C2OCC3C(c4cc(OC)c(OC5OC(CO)C(O)C(O)C5O)cc4)OCC23)c1,565.19266,[M+FA]-,20.0,val,COc1cc(C2OCC3C(c4ccc(OC5OC(CO)C(O)C(O)C5O)c(OC)c4)OCC23)ccc1O +496144,CCCCCC[C@H](O)[C@H]1C2=C(C[C@H]([C@@H](O)C3CC=CC(=O)O3)CC3=C(C(=O)OC3=O)[C@H]1O)C(O)OC2=O,519.18719,[M-H]-,20.0,val,CCCCCC[C@H](O)[C@H]1C2=C(C[C@H]([C@@H](O)C3CC=CC(=O)O3)CC3=C(C(=O)OC3=O)[C@H]1O)C(O)OC2=O +496145,CCCCCC[C@H](O)[C@H]1C2=C(C[C@H]([C@@H](O)C3CC=CC(=O)O3)CC3=C(C(=O)OC3=O)[C@H]1O)C(O)OC2=O,519.18719,[M-H]-,20.0,val,CCCCCC[C@H](O)[C@H]1C2=C(C[C@H]([C@@H](O)C3CC=CC(=O)O3)CC3=C(C(=O)OC3=O)[C@H]1O)C(O)OC2=O +496146,CCCCCC[C@H](O)[C@H]1C2=C(C[C@H]([C@@H](O)C3CC=CC(=O)O3)CC3=C(C(=O)OC3=O)[C@H]1O)C(O)OC2=O,519.18719,[M-H]-,60.0,val,CCCCCC[C@H](O)[C@H]1C2=C(C[C@H]([C@@H](O)C3CC=CC(=O)O3)CC3=C(C(=O)OC3=O)[C@H]1O)C(O)OC2=O +496147,CCCCCC[C@H](O)[C@H]1C2=C(C[C@H]([C@@H](O)C3CC=CC(=O)O3)CC3=C(C(=O)OC3=O)[C@H]1O)C(O)OC2=O,519.18719,[M-H]-,30.0,val,CCCCCC[C@H](O)[C@H]1C2=C(C[C@H]([C@@H](O)C3CC=CC(=O)O3)CC3=C(C(=O)OC3=O)[C@H]1O)C(O)OC2=O +496148,CCCCCC[C@H](O)[C@H]1C2=C(C[C@H]([C@@H](O)C3CC=CC(=O)O3)CC3=C(C(=O)OC3=O)[C@H]1O)C(O)OC2=O,519.18719,[M-H]-,20.0,val,CCCCCC[C@H](O)[C@H]1C2=C(C[C@H]([C@@H](O)C3CC=CC(=O)O3)CC3=C(C(=O)OC3=O)[C@H]1O)C(O)OC2=O +496149,Cc1cc(=O)c2c(O)cc(O[C@@H]3O[C@H](COC(=O)C4=CC[C@H](C(C)(C)O)CC4)[C@@H](O)[C@H](O)[C@H]3O)cc2o1,503.19118,[M+H-H2O]+,20.0,val,Cc1cc(=O)c2c(O)cc(O[C@@H]3O[C@H](COC(=O)C4=CC[C@H](C(C)(C)O)CC4)[C@@H](O)[C@H](O)[C@H]3O)cc2o1 +496150,Cc1cc(=O)c2c(O)cc(O[C@@H]3O[C@H](COC(=O)C4=CC[C@H](C(C)(C)O)CC4)[C@@H](O)[C@H](O)[C@H]3O)cc2o1,503.19118,[M+H-H2O]+,20.0,val,Cc1cc(=O)c2c(O)cc(O[C@@H]3O[C@H](COC(=O)C4=CC[C@H](C(C)(C)O)CC4)[C@@H](O)[C@H](O)[C@H]3O)cc2o1 +496151,Cc1cc(=O)c2c(O)cc(O[C@@H]3O[C@H](COC(=O)C4=CC[C@H](C(C)(C)O)CC4)[C@@H](O)[C@H](O)[C@H]3O)cc2o1,503.19118,[M+H-H2O]+,60.0,val,Cc1cc(=O)c2c(O)cc(O[C@@H]3O[C@H](COC(=O)C4=CC[C@H](C(C)(C)O)CC4)[C@@H](O)[C@H](O)[C@H]3O)cc2o1 +496152,Cc1cc(=O)c2c(O)cc(O[C@@H]3O[C@H](COC(=O)C4=CC[C@H](C(C)(C)O)CC4)[C@@H](O)[C@H](O)[C@H]3O)cc2o1,503.19118,[M+H-H2O]+,15.0,val,Cc1cc(=O)c2c(O)cc(O[C@@H]3O[C@H](COC(=O)C4=CC[C@H](C(C)(C)O)CC4)[C@@H](O)[C@H](O)[C@H]3O)cc2o1 +496153,Cc1cc(=O)c2c(O)cc(O[C@@H]3O[C@H](COC(=O)C4=CC[C@H](C(C)(C)O)CC4)[C@@H](O)[C@H](O)[C@H]3O)cc2o1,503.19118,[M+H-H2O]+,20.0,val,Cc1cc(=O)c2c(O)cc(O[C@@H]3O[C@H](COC(=O)C4=CC[C@H](C(C)(C)O)CC4)[C@@H](O)[C@H](O)[C@H]3O)cc2o1 +496154,Cc1cc(=O)c2c(O)cc(O[C@@H]3O[C@H](COC(=O)C4=CC[C@H](C(C)(C)O)CC4)[C@@H](O)[C@H](O)[C@H]3O)cc2o1,521.20174,[M+H]+,20.0,val,Cc1cc(=O)c2c(O)cc(O[C@@H]3O[C@H](COC(=O)C4=CC[C@H](C(C)(C)O)CC4)[C@@H](O)[C@H](O)[C@H]3O)cc2o1 +496155,Cc1cc(=O)c2c(O)cc(O[C@@H]3O[C@H](COC(=O)C4=CC[C@H](C(C)(C)O)CC4)[C@@H](O)[C@H](O)[C@H]3O)cc2o1,521.20174,[M+H]+,20.0,val,Cc1cc(=O)c2c(O)cc(O[C@@H]3O[C@H](COC(=O)C4=CC[C@H](C(C)(C)O)CC4)[C@@H](O)[C@H](O)[C@H]3O)cc2o1 +496156,Cc1cc(=O)c2c(O)cc(O[C@@H]3O[C@H](COC(=O)C4=CC[C@H](C(C)(C)O)CC4)[C@@H](O)[C@H](O)[C@H]3O)cc2o1,521.20174,[M+H]+,60.0,val,Cc1cc(=O)c2c(O)cc(O[C@@H]3O[C@H](COC(=O)C4=CC[C@H](C(C)(C)O)CC4)[C@@H](O)[C@H](O)[C@H]3O)cc2o1 +496157,Cc1cc(=O)c2c(O)cc(O[C@@H]3O[C@H](COC(=O)C4=CC[C@H](C(C)(C)O)CC4)[C@@H](O)[C@H](O)[C@H]3O)cc2o1,521.20174,[M+H]+,15.0,val,Cc1cc(=O)c2c(O)cc(O[C@@H]3O[C@H](COC(=O)C4=CC[C@H](C(C)(C)O)CC4)[C@@H](O)[C@H](O)[C@H]3O)cc2o1 +496158,Cc1cc(=O)c2c(O)cc(O[C@@H]3O[C@H](COC(=O)C4=CC[C@H](C(C)(C)O)CC4)[C@@H](O)[C@H](O)[C@H]3O)cc2o1,521.20174,[M+H]+,20.0,val,Cc1cc(=O)c2c(O)cc(O[C@@H]3O[C@H](COC(=O)C4=CC[C@H](C(C)(C)O)CC4)[C@@H](O)[C@H](O)[C@H]3O)cc2o1 +496159,Cc1cc(=O)c2c(O)cc(O[C@@H]3O[C@H](COC(=O)C4=CC[C@H](C(C)(C)O)CC4)[C@@H](O)[C@H](O)[C@H]3O)cc2o1,521.20174,[M+H]+,60.0,val,Cc1cc(=O)c2c(O)cc(O[C@@H]3O[C@H](COC(=O)C4=CC[C@H](C(C)(C)O)CC4)[C@@H](O)[C@H](O)[C@H]3O)cc2o1 +496160,Cc1cc(=O)c2c(O)cc(O[C@@H]3O[C@H](COC(=O)C4=CC[C@H](C(C)(C)O)CC4)[C@@H](O)[C@H](O)[C@H]3O)cc2o1,521.20174,[M+H]+,15.0,val,Cc1cc(=O)c2c(O)cc(O[C@@H]3O[C@H](COC(=O)C4=CC[C@H](C(C)(C)O)CC4)[C@@H](O)[C@H](O)[C@H]3O)cc2o1 +496161,Cc1cc(=O)c2c(O)cc(O[C@@H]3O[C@H](COC(=O)C4=CC[C@H](C(C)(C)O)CC4)[C@@H](O)[C@H](O)[C@H]3O)cc2o1,521.20174,[M+H]+,20.0,val,Cc1cc(=O)c2c(O)cc(O[C@@H]3O[C@H](COC(=O)C4=CC[C@H](C(C)(C)O)CC4)[C@@H](O)[C@H](O)[C@H]3O)cc2o1 +496162,COc1c(OC2OC(CO)C(O)C(O)C2O)ccc([C@H]2Oc3c(cc(/C=C/CO)cc3OC)[C@H]2CO)c1,538.22829,[M+NH4]+,20.0,val,COc1cc([C@H]2Oc3c(OC)cc(/C=C/CO)cc3[C@H]2CO)ccc1OC1OC(CO)C(O)C(O)C1O +496163,COc1c(OC2OC(CO)C(O)C(O)C2O)ccc([C@H]2Oc3c(cc(/C=C/CO)cc3OC)[C@H]2CO)c1,538.22829,[M+NH4]+,20.0,val,COc1cc([C@H]2Oc3c(OC)cc(/C=C/CO)cc3[C@H]2CO)ccc1OC1OC(CO)C(O)C(O)C1O +496164,COc1c(OC2OC(CO)C(O)C(O)C2O)ccc([C@H]2Oc3c(cc(/C=C/CO)cc3OC)[C@H]2CO)c1,538.22829,[M+NH4]+,60.0,val,COc1cc([C@H]2Oc3c(OC)cc(/C=C/CO)cc3[C@H]2CO)ccc1OC1OC(CO)C(O)C(O)C1O +496165,COc1c(OC2OC(CO)C(O)C(O)C2O)ccc([C@H]2Oc3c(cc(/C=C/CO)cc3OC)[C@H]2CO)c1,538.22829,[M+NH4]+,15.0,val,COc1cc([C@H]2Oc3c(OC)cc(/C=C/CO)cc3[C@H]2CO)ccc1OC1OC(CO)C(O)C(O)C1O +496166,COc1c(OC2OC(CO)C(O)C(O)C2O)ccc([C@H]2Oc3c(cc(/C=C/CO)cc3OC)[C@H]2CO)c1,538.22829,[M+NH4]+,20.0,val,COc1cc([C@H]2Oc3c(OC)cc(/C=C/CO)cc3[C@H]2CO)ccc1OC1OC(CO)C(O)C(O)C1O +496167,COc1cc([C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)ccc1O,519.18719,[M-H]-,20.0,val,COc1cc([C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)ccc1O +496168,COc1cc([C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)ccc1O,519.18719,[M-H]-,20.0,val,COc1cc([C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)ccc1O +496169,COc1cc([C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)ccc1O,519.18719,[M-H]-,60.0,val,COc1cc([C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)ccc1O +496170,COc1cc([C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)ccc1O,519.18719,[M-H]-,15.0,val,COc1cc([C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)ccc1O +496171,COc1cc([C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)ccc1O,519.18719,[M-H]-,20.0,val,COc1cc([C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)ccc1O +496172,COc1cc([C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)ccc1O,565.19266,[M+FA]-,20.0,val,COc1cc([C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)ccc1O +496173,COc1cc([C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)ccc1O,565.19266,[M+FA]-,20.0,val,COc1cc([C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)ccc1O +496174,COc1cc([C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)ccc1O,565.19266,[M+FA]-,60.0,val,COc1cc([C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)ccc1O +496175,COc1cc([C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)ccc1O,565.19266,[M+FA]-,15.0,val,COc1cc([C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)ccc1O +496176,COc1cc([C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)ccc1O,565.19266,[M+FA]-,20.0,val,COc1cc([C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)ccc1O +496177,COc1cc([C@@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)ccc1O,565.19266,[M+FA]-,20.0,val,COc1cc([C@@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)ccc1O +496178,COc1cc([C@@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)ccc1O,565.19266,[M+FA]-,20.0,val,COc1cc([C@@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)ccc1O +496179,COc1cc([C@@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)ccc1O,565.19266,[M+FA]-,15.0,val,COc1cc([C@@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)ccc1O +496180,COc1cc([C@@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)ccc1O,565.19266,[M+FA]-,60.0,val,COc1cc([C@@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)ccc1O +496181,COc1cc([C@@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)ccc1O,565.19266,[M+FA]-,30.0,val,COc1cc([C@@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)ccc1O +496182,COc1cc([C@@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)ccc1O,565.19266,[M+FA]-,20.0,val,COc1cc([C@@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)ccc1O +496183,COc1cc([C@@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)ccc1O,565.19266,[M+FA]-,60.0,val,COc1cc([C@@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)ccc1O +496184,COc1cc([C@@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)ccc1O,565.19266,[M+FA]-,20.0,val,COc1cc([C@@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)ccc1O +496185,COc1c(O)ccc(/C=C/C(=O)O[C@H]2C[C@@H]3C(C(=O)O)=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@H]2C)c1,551.17701,[M-H]-,20.0,val,COc1cc(/C=C/C(=O)O[C@H]2C[C@@H]3C(C(=O)O)=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@H]2C)ccc1O +496186,COc1c(O)ccc(/C=C/C(=O)O[C@H]2C[C@@H]3C(C(=O)O)=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@H]2C)c1,551.17701,[M-H]-,20.0,val,COc1cc(/C=C/C(=O)O[C@H]2C[C@@H]3C(C(=O)O)=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@H]2C)ccc1O +496187,COc1c(O)ccc(/C=C/C(=O)O[C@H]2C[C@@H]3C(C(=O)O)=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@H]2C)c1,551.17701,[M-H]-,60.0,val,COc1cc(/C=C/C(=O)O[C@H]2C[C@@H]3C(C(=O)O)=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@H]2C)ccc1O +496188,COc1c(O)ccc(/C=C/C(=O)O[C@H]2C[C@@H]3C(C(=O)O)=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@H]2C)c1,551.17701,[M-H]-,30.0,val,COc1cc(/C=C/C(=O)O[C@H]2C[C@@H]3C(C(=O)O)=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@H]2C)ccc1O +496189,COc1c(O)ccc(/C=C/C(=O)O[C@H]2C[C@@H]3C(C(=O)O)=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@H]2C)c1,551.17701,[M-H]-,20.0,val,COc1cc(/C=C/C(=O)O[C@H]2C[C@@H]3C(C(=O)O)=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@H]2C)ccc1O +496190,COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(C)C(OC(=O)/C=C/c3ccc(O)cc3)C(O)C12,551.17701,[M-H]-,20.0,val,COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(C)C(OC(=O)/C=C/c3ccc(O)cc3)C(O)C12 +496191,COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(C)C(OC(=O)/C=C/c3ccc(O)cc3)C(O)C12,551.17701,[M-H]-,20.0,val,COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(C)C(OC(=O)/C=C/c3ccc(O)cc3)C(O)C12 +496192,COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(C)C(OC(=O)/C=C/c3ccc(O)cc3)C(O)C12,551.17701,[M-H]-,60.0,val,COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(C)C(OC(=O)/C=C/c3ccc(O)cc3)C(O)C12 +496193,COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(C)C(OC(=O)/C=C/c3ccc(O)cc3)C(O)C12,551.17701,[M-H]-,30.0,val,COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(C)C(OC(=O)/C=C/c3ccc(O)cc3)C(O)C12 +496194,COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(C)C(OC(=O)/C=C/c3ccc(O)cc3)C(O)C12,551.17701,[M-H]-,20.0,val,COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(C)C(OC(=O)/C=C/c3ccc(O)cc3)C(O)C12 +496195,COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(C)C(OC(=O)/C=C/c3ccc(O)cc3)C(O)C12,551.17701,[M-H]-,60.0,val,COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(C)C(OC(=O)/C=C/c3ccc(O)cc3)C(O)C12 +496196,COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(C)C(OC(=O)/C=C/c3ccc(O)cc3)C(O)C12,551.17701,[M-H]-,30.0,val,COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(C)C(OC(=O)/C=C/c3ccc(O)cc3)C(O)C12 +496197,COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(C)C(OC(=O)/C=C/c3ccc(O)cc3)C(O)C12,551.17701,[M-H]-,20.0,val,COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(C)C(OC(=O)/C=C/c3ccc(O)cc3)C(O)C12 +496198,COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(C)C(OC(=O)/C=C/c3ccc(O)cc3)C(O)C12,597.18249,[M+FA]-,20.0,val,COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(C)C(OC(=O)/C=C/c3ccc(O)cc3)C(O)C12 +496199,COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(C)C(OC(=O)/C=C/c3ccc(O)cc3)C(O)C12,597.18249,[M+FA]-,20.0,val,COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(C)C(OC(=O)/C=C/c3ccc(O)cc3)C(O)C12 +496200,COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(C)C(OC(=O)/C=C/c3ccc(O)cc3)C(O)C12,597.18249,[M+FA]-,60.0,val,COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(C)C(OC(=O)/C=C/c3ccc(O)cc3)C(O)C12 +496201,COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(C)C(OC(=O)/C=C/c3ccc(O)cc3)C(O)C12,597.18249,[M+FA]-,15.0,val,COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(C)C(OC(=O)/C=C/c3ccc(O)cc3)C(O)C12 +496202,COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(C)C(OC(=O)/C=C/c3ccc(O)cc3)C(O)C12,597.18249,[M+FA]-,20.0,val,COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(C)C(OC(=O)/C=C/c3ccc(O)cc3)C(O)C12 +496203,COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@](C)(O)[C@@H](OC(=O)/C=C/c3ccccc3)C[C@]12O,597.18249,[M+FA]-,20.0,val,COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@](C)(O)[C@@H](OC(=O)/C=C/c3ccccc3)C[C@]12O +496204,COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@](C)(O)[C@@H](OC(=O)/C=C/c3ccccc3)C[C@]12O,597.18249,[M+FA]-,20.0,val,COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@](C)(O)[C@@H](OC(=O)/C=C/c3ccccc3)C[C@]12O +496205,COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@](C)(O)[C@@H](OC(=O)/C=C/c3ccccc3)C[C@]12O,597.18249,[M+FA]-,60.0,val,COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@](C)(O)[C@@H](OC(=O)/C=C/c3ccccc3)C[C@]12O +496206,COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@](C)(O)[C@@H](OC(=O)/C=C/c3ccccc3)C[C@]12O,597.18249,[M+FA]-,15.0,val,COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@](C)(O)[C@@H](OC(=O)/C=C/c3ccccc3)C[C@]12O +496207,COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@](C)(O)[C@@H](OC(=O)/C=C/c3ccccc3)C[C@]12O,597.18249,[M+FA]-,20.0,val,COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@](C)(O)[C@@H](OC(=O)/C=C/c3ccccc3)C[C@]12O +496208,COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@](C)(O)[C@@H](OC(=O)/C=C/c3ccccc3)C[C@]12O,597.18249,[M+FA]-,60.0,val,COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@](C)(O)[C@@H](OC(=O)/C=C/c3ccccc3)C[C@]12O +496209,COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@](C)(O)[C@@H](OC(=O)/C=C/c3ccccc3)C[C@]12O,597.18249,[M+FA]-,15.0,val,COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@](C)(O)[C@@H](OC(=O)/C=C/c3ccccc3)C[C@]12O +496210,COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@](C)(O)[C@@H](OC(=O)/C=C/c3ccccc3)C[C@]12O,597.18249,[M+FA]-,20.0,val,COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@](C)(O)[C@@H](OC(=O)/C=C/c3ccccc3)C[C@]12O +496211,COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(C)C(OC(C)=O)C(OC(=O)c3ccccc3)C12,597.18249,[M+FA]-,20.0,val,COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(C)C(OC(C)=O)C(OC(=O)c3ccccc3)C12 +496212,COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(C)C(OC(C)=O)C(OC(=O)c3ccccc3)C12,597.18249,[M+FA]-,20.0,val,COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(C)C(OC(C)=O)C(OC(=O)c3ccccc3)C12 +496213,COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(C)C(OC(C)=O)C(OC(=O)c3ccccc3)C12,597.18249,[M+FA]-,60.0,val,COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(C)C(OC(C)=O)C(OC(=O)c3ccccc3)C12 +496214,COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(C)C(OC(C)=O)C(OC(=O)c3ccccc3)C12,597.18249,[M+FA]-,15.0,val,COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(C)C(OC(C)=O)C(OC(=O)c3ccccc3)C12 +496215,COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(C)C(OC(C)=O)C(OC(=O)c3ccccc3)C12,597.18249,[M+FA]-,20.0,val,COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(C)C(OC(C)=O)C(OC(=O)c3ccccc3)C12 +496216,COc1c(O)ccc(C2OCC3(O)C(c4cc(OC)c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc4)OCC23O)c1,597.18249,[M+FA]-,20.0,val,COc1cc(C2OCC3(O)C(c4ccc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c(OC)c4)OCC23O)ccc1O +496217,COc1c(O)ccc(C2OCC3(O)C(c4cc(OC)c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc4)OCC23O)c1,597.18249,[M+FA]-,20.0,val,COc1cc(C2OCC3(O)C(c4ccc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c(OC)c4)OCC23O)ccc1O +496218,COc1c(O)ccc(C2OCC3(O)C(c4cc(OC)c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc4)OCC23O)c1,597.18249,[M+FA]-,60.0,val,COc1cc(C2OCC3(O)C(c4ccc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c(OC)c4)OCC23O)ccc1O +496219,COc1c(O)ccc(C2OCC3(O)C(c4cc(OC)c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc4)OCC23O)c1,597.18249,[M+FA]-,15.0,val,COc1cc(C2OCC3(O)C(c4ccc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c(OC)c4)OCC23O)ccc1O +496220,COc1c(O)ccc(C2OCC3(O)C(c4cc(OC)c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc4)OCC23O)c1,597.18249,[M+FA]-,20.0,val,COc1cc(C2OCC3(O)C(c4ccc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c(OC)c4)OCC23O)ccc1O +496221,COc1c(O)ccc(C2OCC3(O)C(c4cc(OC)c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc4)OCC23O)c1,570.21811,[M+NH4]+,20.0,val,COc1cc(C2OCC3(O)C(c4ccc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c(OC)c4)OCC23O)ccc1O +496222,COc1c(O)ccc(C2OCC3(O)C(c4cc(OC)c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc4)OCC23O)c1,570.21811,[M+NH4]+,20.0,val,COc1cc(C2OCC3(O)C(c4ccc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c(OC)c4)OCC23O)ccc1O +496223,COc1c(O)ccc(C2OCC3(O)C(c4cc(OC)c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc4)OCC23O)c1,570.21811,[M+NH4]+,60.0,val,COc1cc(C2OCC3(O)C(c4ccc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c(OC)c4)OCC23O)ccc1O +496224,COc1c(O)ccc(C2OCC3(O)C(c4cc(OC)c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc4)OCC23O)c1,570.21811,[M+NH4]+,15.0,val,COc1cc(C2OCC3(O)C(c4ccc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c(OC)c4)OCC23O)ccc1O +496225,COc1c(O)ccc(C2OCC3(O)C(c4cc(OC)c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc4)OCC23O)c1,570.21811,[M+NH4]+,20.0,val,COc1cc(C2OCC3(O)C(c4ccc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c(OC)c4)OCC23O)ccc1O +496226,COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@](C)(O)[C@@H](OC(=O)/C=C/c3ccccc3)C[C@]12O,517.17045,[M+H-2H2O]+,20.0,val,COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@](C)(O)[C@@H](OC(=O)/C=C/c3ccccc3)C[C@]12O +496227,COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@](C)(O)[C@@H](OC(=O)/C=C/c3ccccc3)C[C@]12O,517.17045,[M+H-2H2O]+,20.0,val,COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@](C)(O)[C@@H](OC(=O)/C=C/c3ccccc3)C[C@]12O +496228,COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@](C)(O)[C@@H](OC(=O)/C=C/c3ccccc3)C[C@]12O,517.17045,[M+H-2H2O]+,60.0,val,COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@](C)(O)[C@@H](OC(=O)/C=C/c3ccccc3)C[C@]12O +496229,COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@](C)(O)[C@@H](OC(=O)/C=C/c3ccccc3)C[C@]12O,517.17045,[M+H-2H2O]+,15.0,val,COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@](C)(O)[C@@H](OC(=O)/C=C/c3ccccc3)C[C@]12O +496230,COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@](C)(O)[C@@H](OC(=O)/C=C/c3ccccc3)C[C@]12O,517.17045,[M+H-2H2O]+,20.0,val,COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@](C)(O)[C@@H](OC(=O)/C=C/c3ccccc3)C[C@]12O +496231,COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@](C)(O)[C@@H](OC(=O)/C=C/c3ccccc3)C[C@]12O,570.21811,[M+NH4]+,20.0,val,COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@](C)(O)[C@@H](OC(=O)/C=C/c3ccccc3)C[C@]12O +496232,COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@](C)(O)[C@@H](OC(=O)/C=C/c3ccccc3)C[C@]12O,570.21811,[M+NH4]+,20.0,val,COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@](C)(O)[C@@H](OC(=O)/C=C/c3ccccc3)C[C@]12O +496233,COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@](C)(O)[C@@H](OC(=O)/C=C/c3ccccc3)C[C@]12O,570.21811,[M+NH4]+,60.0,val,COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@](C)(O)[C@@H](OC(=O)/C=C/c3ccccc3)C[C@]12O +496234,COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@](C)(O)[C@@H](OC(=O)/C=C/c3ccccc3)C[C@]12O,570.21811,[M+NH4]+,15.0,val,COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@](C)(O)[C@@H](OC(=O)/C=C/c3ccccc3)C[C@]12O +496235,COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@](C)(O)[C@@H](OC(=O)/C=C/c3ccccc3)C[C@]12O,570.21811,[M+NH4]+,20.0,val,COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@](C)(O)[C@@H](OC(=O)/C=C/c3ccccc3)C[C@]12O +496236,COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(C)C(OC(=O)/C=C/c3ccc(O)cc3)C(O)C12,553.19157,[M+H]+,20.0,val,COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(C)C(OC(=O)/C=C/c3ccc(O)cc3)C(O)C12 +496237,COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(C)C(OC(=O)/C=C/c3ccc(O)cc3)C(O)C12,553.19157,[M+H]+,20.0,val,COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(C)C(OC(=O)/C=C/c3ccc(O)cc3)C(O)C12 +496238,COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(C)C(OC(=O)/C=C/c3ccc(O)cc3)C(O)C12,553.19157,[M+H]+,60.0,val,COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(C)C(OC(=O)/C=C/c3ccc(O)cc3)C(O)C12 +496239,COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(C)C(OC(=O)/C=C/c3ccc(O)cc3)C(O)C12,553.19157,[M+H]+,15.0,val,COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(C)C(OC(=O)/C=C/c3ccc(O)cc3)C(O)C12 +496240,COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(C)C(OC(=O)/C=C/c3ccc(O)cc3)C(O)C12,553.19157,[M+H]+,20.0,val,COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(C)C(OC(=O)/C=C/c3ccc(O)cc3)C(O)C12 +496241,COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(C)C(OC(=O)/C=C/c3ccc(O)cc3)C(O)C12,553.19157,[M+H]+,60.0,val,COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(C)C(OC(=O)/C=C/c3ccc(O)cc3)C(O)C12 +496242,COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(C)C(OC(=O)/C=C/c3ccc(O)cc3)C(O)C12,553.19157,[M+H]+,15.0,val,COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(C)C(OC(=O)/C=C/c3ccc(O)cc3)C(O)C12 +496243,COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(C)C(OC(=O)/C=C/c3ccc(O)cc3)C(O)C12,553.19157,[M+H]+,20.0,val,COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(C)C(OC(=O)/C=C/c3ccc(O)cc3)C(O)C12 +496244,COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(C)C(OC(C)=O)C(OC(=O)c3ccccc3)C12,553.19157,[M+H]+,20.0,val,COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(C)C(OC(C)=O)C(OC(=O)c3ccccc3)C12 +496245,COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(C)C(OC(C)=O)C(OC(=O)c3ccccc3)C12,553.19157,[M+H]+,20.0,val,COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(C)C(OC(C)=O)C(OC(=O)c3ccccc3)C12 +496246,COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(C)C(OC(C)=O)C(OC(=O)c3ccccc3)C12,553.19157,[M+H]+,60.0,val,COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(C)C(OC(C)=O)C(OC(=O)c3ccccc3)C12 +496247,COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(C)C(OC(C)=O)C(OC(=O)c3ccccc3)C12,553.19157,[M+H]+,15.0,val,COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(C)C(OC(C)=O)C(OC(=O)c3ccccc3)C12 +496248,COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(C)C(OC(C)=O)C(OC(=O)c3ccccc3)C12,553.19157,[M+H]+,20.0,val,COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(C)C(OC(C)=O)C(OC(=O)c3ccccc3)C12 +496249,COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(C)C(OC(C)=O)C(OC(=O)c3ccccc3)C12,553.19157,[M+H]+,60.0,val,COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(C)C(OC(C)=O)C(OC(=O)c3ccccc3)C12 +496250,COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(C)C(OC(C)=O)C(OC(=O)c3ccccc3)C12,553.19157,[M+H]+,15.0,val,COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(C)C(OC(C)=O)C(OC(=O)c3ccccc3)C12 +496251,COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(C)C(OC(C)=O)C(OC(=O)c3ccccc3)C12,553.19157,[M+H]+,20.0,val,COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(C)C(OC(C)=O)C(OC(=O)c3ccccc3)C12 +496252,COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(C)C(OC(C)=O)C(OC(=O)c3ccccc3)C12,570.21811,[M+NH4]+,20.0,val,COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(C)C(OC(C)=O)C(OC(=O)c3ccccc3)C12 +496253,COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(C)C(OC(C)=O)C(OC(=O)c3ccccc3)C12,570.21811,[M+NH4]+,20.0,val,COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(C)C(OC(C)=O)C(OC(=O)c3ccccc3)C12 +496254,COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(C)C(OC(C)=O)C(OC(=O)c3ccccc3)C12,570.21811,[M+NH4]+,60.0,val,COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(C)C(OC(C)=O)C(OC(=O)c3ccccc3)C12 +496255,COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(C)C(OC(C)=O)C(OC(=O)c3ccccc3)C12,570.21811,[M+NH4]+,15.0,val,COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(C)C(OC(C)=O)C(OC(=O)c3ccccc3)C12 +496256,COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(C)C(OC(C)=O)C(OC(=O)c3ccccc3)C12,570.21811,[M+NH4]+,20.0,val,COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(C)C(OC(C)=O)C(OC(=O)c3ccccc3)C12 +496257,COc1c(O)ccc(/C=C/C(=O)O[C@H]2C[C@@H]3C(C(=O)O)=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@H]2C)c1,553.19157,[M+H]+,20.0,val,COc1cc(/C=C/C(=O)O[C@H]2C[C@@H]3C(C(=O)O)=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@H]2C)ccc1O +496258,COc1c(O)ccc(/C=C/C(=O)O[C@H]2C[C@@H]3C(C(=O)O)=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@H]2C)c1,553.19157,[M+H]+,20.0,val,COc1cc(/C=C/C(=O)O[C@H]2C[C@@H]3C(C(=O)O)=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@H]2C)ccc1O +496259,COc1c(O)ccc(/C=C/C(=O)O[C@H]2C[C@@H]3C(C(=O)O)=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@H]2C)c1,553.19157,[M+H]+,60.0,val,COc1cc(/C=C/C(=O)O[C@H]2C[C@@H]3C(C(=O)O)=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@H]2C)ccc1O +496260,COc1c(O)ccc(/C=C/C(=O)O[C@H]2C[C@@H]3C(C(=O)O)=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@H]2C)c1,553.19157,[M+H]+,15.0,val,COc1cc(/C=C/C(=O)O[C@H]2C[C@@H]3C(C(=O)O)=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@H]2C)ccc1O +496261,COc1c(O)ccc(/C=C/C(=O)O[C@H]2C[C@@H]3C(C(=O)O)=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@H]2C)c1,553.19157,[M+H]+,20.0,val,COc1cc(/C=C/C(=O)O[C@H]2C[C@@H]3C(C(=O)O)=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@H]2C)ccc1O +496262,COc1c(O)ccc(/C=C/C(=O)O[C@H]2C[C@@H]3C(C(=O)O)=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@H]2C)c1,570.21811,[M+NH4]+,20.0,val,COc1cc(/C=C/C(=O)O[C@H]2C[C@@H]3C(C(=O)O)=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@H]2C)ccc1O +496263,COc1c(O)ccc(/C=C/C(=O)O[C@H]2C[C@@H]3C(C(=O)O)=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@H]2C)c1,570.21811,[M+NH4]+,20.0,val,COc1cc(/C=C/C(=O)O[C@H]2C[C@@H]3C(C(=O)O)=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@H]2C)ccc1O +496264,COc1c(O)ccc(/C=C/C(=O)O[C@H]2C[C@@H]3C(C(=O)O)=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@H]2C)c1,570.21811,[M+NH4]+,60.0,val,COc1cc(/C=C/C(=O)O[C@H]2C[C@@H]3C(C(=O)O)=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@H]2C)ccc1O +496265,COc1c(O)ccc(/C=C/C(=O)O[C@H]2C[C@@H]3C(C(=O)O)=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@H]2C)c1,570.21811,[M+NH4]+,15.0,val,COc1cc(/C=C/C(=O)O[C@H]2C[C@@H]3C(C(=O)O)=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@H]2C)ccc1O +496266,COc1c(O)ccc(/C=C/C(=O)O[C@H]2C[C@@H]3C(C(=O)O)=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@H]2C)c1,570.21811,[M+NH4]+,20.0,val,COc1cc(/C=C/C(=O)O[C@H]2C[C@@H]3C(C(=O)O)=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@H]2C)ccc1O +496267,OC[C@H]1O[C@@H](Oc2cc(/C=C/c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)cc(O)c2)[C@H](O)[C@@H](O)[C@@H]1O,567.17193,[M-H]-,20.0,val,OC[C@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3O)c2)[C@H](O)[C@@H](O)[C@@H]1O +496268,OC[C@H]1O[C@@H](Oc2cc(/C=C/c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)cc(O)c2)[C@H](O)[C@@H](O)[C@@H]1O,567.17193,[M-H]-,20.0,val,OC[C@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3O)c2)[C@H](O)[C@@H](O)[C@@H]1O +496269,OC[C@H]1O[C@@H](Oc2cc(/C=C/c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)cc(O)c2)[C@H](O)[C@@H](O)[C@@H]1O,567.17193,[M-H]-,60.0,val,OC[C@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3O)c2)[C@H](O)[C@@H](O)[C@@H]1O +496270,OC[C@H]1O[C@@H](Oc2cc(/C=C/c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)cc(O)c2)[C@H](O)[C@@H](O)[C@@H]1O,567.17193,[M-H]-,30.0,val,OC[C@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3O)c2)[C@H](O)[C@@H](O)[C@@H]1O +496271,OC[C@H]1O[C@@H](Oc2cc(/C=C/c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)cc(O)c2)[C@H](O)[C@@H](O)[C@@H]1O,567.17193,[M-H]-,20.0,val,OC[C@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3O)c2)[C@H](O)[C@@H](O)[C@@H]1O +496272,OC[C@H]1O[C@@H](Oc2cc(/C=C/c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)cc(O)c2)[C@H](O)[C@@H](O)[C@@H]1O,567.17193,[M-H]-,60.0,val,OC[C@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3O)c2)[C@H](O)[C@@H](O)[C@@H]1O +496273,OC[C@H]1O[C@@H](Oc2cc(/C=C/c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)cc(O)c2)[C@H](O)[C@@H](O)[C@@H]1O,567.17193,[M-H]-,30.0,val,OC[C@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3O)c2)[C@H](O)[C@@H](O)[C@@H]1O +496274,OC[C@H]1O[C@@H](Oc2cc(/C=C/c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)cc(O)c2)[C@H](O)[C@@H](O)[C@@H]1O,567.17193,[M-H]-,20.0,val,OC[C@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3O)c2)[C@H](O)[C@@H](O)[C@@H]1O +496275,OC[C@H]1O[C@@H](Oc2cc(/C=C/c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)cc(O)c2)[C@H](O)[C@@H](O)[C@@H]1O,603.14861,[M+Cl]-,20.0,val,OC[C@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3O)c2)[C@H](O)[C@@H](O)[C@@H]1O +496276,OC[C@H]1O[C@@H](Oc2cc(/C=C/c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)cc(O)c2)[C@H](O)[C@@H](O)[C@@H]1O,603.14861,[M+Cl]-,20.0,val,OC[C@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3O)c2)[C@H](O)[C@@H](O)[C@@H]1O +496277,OC[C@H]1O[C@@H](Oc2cc(/C=C/c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)cc(O)c2)[C@H](O)[C@@H](O)[C@@H]1O,603.14861,[M+Cl]-,60.0,val,OC[C@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3O)c2)[C@H](O)[C@@H](O)[C@@H]1O +496278,OC[C@H]1O[C@@H](Oc2cc(/C=C/c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)cc(O)c2)[C@H](O)[C@@H](O)[C@@H]1O,603.14861,[M+Cl]-,15.0,val,OC[C@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3O)c2)[C@H](O)[C@@H](O)[C@@H]1O +496279,OC[C@H]1O[C@@H](Oc2cc(/C=C/c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)cc(O)c2)[C@H](O)[C@@H](O)[C@@H]1O,603.14861,[M+Cl]-,20.0,val,OC[C@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3O)c2)[C@H](O)[C@@H](O)[C@@H]1O +496280,OC[C@H]1O[C@@H](Oc2cc(/C=C/c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)cc(O)c2)[C@H](O)[C@@H](O)[C@@H]1O,613.17741,[M+FA]-,20.0,val,OC[C@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3O)c2)[C@H](O)[C@@H](O)[C@@H]1O +496281,OC[C@H]1O[C@@H](Oc2cc(/C=C/c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)cc(O)c2)[C@H](O)[C@@H](O)[C@@H]1O,613.17741,[M+FA]-,20.0,val,OC[C@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3O)c2)[C@H](O)[C@@H](O)[C@@H]1O +496282,OC[C@H]1O[C@@H](Oc2cc(/C=C/c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)cc(O)c2)[C@H](O)[C@@H](O)[C@@H]1O,613.17741,[M+FA]-,60.0,val,OC[C@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3O)c2)[C@H](O)[C@@H](O)[C@@H]1O +496283,OC[C@H]1O[C@@H](Oc2cc(/C=C/c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)cc(O)c2)[C@H](O)[C@@H](O)[C@@H]1O,613.17741,[M+FA]-,15.0,val,OC[C@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3O)c2)[C@H](O)[C@@H](O)[C@@H]1O +496284,OC[C@H]1O[C@@H](Oc2cc(/C=C/c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)cc(O)c2)[C@H](O)[C@@H](O)[C@@H]1O,613.17741,[M+FA]-,20.0,val,OC[C@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3O)c2)[C@H](O)[C@@H](O)[C@@H]1O +496285,OC[C@H]1O[C@@H](Oc2cc(/C=C/c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)cc(O)c2)[C@H](O)[C@@H](O)[C@@H]1O,613.17741,[M+FA]-,60.0,val,OC[C@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3O)c2)[C@H](O)[C@@H](O)[C@@H]1O +496286,OC[C@H]1O[C@@H](Oc2cc(/C=C/c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)cc(O)c2)[C@H](O)[C@@H](O)[C@@H]1O,613.17741,[M+FA]-,15.0,val,OC[C@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3O)c2)[C@H](O)[C@@H](O)[C@@H]1O +496287,OC[C@H]1O[C@@H](Oc2cc(/C=C/c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)cc(O)c2)[C@H](O)[C@@H](O)[C@@H]1O,613.17741,[M+FA]-,20.0,val,OC[C@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3O)c2)[C@H](O)[C@@H](O)[C@@H]1O +496288,OC[C@H]1O[C@@H](Oc2cc(/C=C/c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)cc(O)c2)[C@H](O)[C@@H](O)[C@@H]1O,569.18648,[M+H]+,20.0,val,OC[C@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3O)c2)[C@H](O)[C@@H](O)[C@@H]1O +496289,OC[C@H]1O[C@@H](Oc2cc(/C=C/c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)cc(O)c2)[C@H](O)[C@@H](O)[C@@H]1O,569.18648,[M+H]+,20.0,val,OC[C@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3O)c2)[C@H](O)[C@@H](O)[C@@H]1O +496290,OC[C@H]1O[C@@H](Oc2cc(/C=C/c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)cc(O)c2)[C@H](O)[C@@H](O)[C@@H]1O,569.18648,[M+H]+,60.0,val,OC[C@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3O)c2)[C@H](O)[C@@H](O)[C@@H]1O +496291,OC[C@H]1O[C@@H](Oc2cc(/C=C/c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)cc(O)c2)[C@H](O)[C@@H](O)[C@@H]1O,569.18648,[M+H]+,15.0,val,OC[C@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3O)c2)[C@H](O)[C@@H](O)[C@@H]1O +496292,OC[C@H]1O[C@@H](Oc2cc(/C=C/c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)cc(O)c2)[C@H](O)[C@@H](O)[C@@H]1O,569.18648,[M+H]+,20.0,val,OC[C@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3O)c2)[C@H](O)[C@@H](O)[C@@H]1O +496293,OC[C@H]1O[C@@H](Oc2cc(/C=C/c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)cc(O)c2)[C@H](O)[C@@H](O)[C@@H]1O,586.21303,[M+NH4]+,20.0,val,OC[C@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3O)c2)[C@H](O)[C@@H](O)[C@@H]1O +496294,OC[C@H]1O[C@@H](Oc2cc(/C=C/c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)cc(O)c2)[C@H](O)[C@@H](O)[C@@H]1O,586.21303,[M+NH4]+,20.0,val,OC[C@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3O)c2)[C@H](O)[C@@H](O)[C@@H]1O +496295,OC[C@H]1O[C@@H](Oc2cc(/C=C/c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)cc(O)c2)[C@H](O)[C@@H](O)[C@@H]1O,586.21303,[M+NH4]+,60.0,val,OC[C@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3O)c2)[C@H](O)[C@@H](O)[C@@H]1O +496296,OC[C@H]1O[C@@H](Oc2cc(/C=C/c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)cc(O)c2)[C@H](O)[C@@H](O)[C@@H]1O,586.21303,[M+NH4]+,15.0,val,OC[C@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3O)c2)[C@H](O)[C@@H](O)[C@@H]1O +496297,OC[C@H]1O[C@@H](Oc2cc(/C=C/c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)cc(O)c2)[C@H](O)[C@@H](O)[C@@H]1O,586.21303,[M+NH4]+,20.0,val,OC[C@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3O)c2)[C@H](O)[C@@H](O)[C@@H]1O +496298,COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(COC(=O)/C=C/c3ccc(O)cc3)C(O)C(O)C12,567.17193,[M-H]-,20.0,val,COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(COC(=O)/C=C/c3ccc(O)cc3)C(O)C(O)C12 +496299,COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(COC(=O)/C=C/c3ccc(O)cc3)C(O)C(O)C12,567.17193,[M-H]-,20.0,val,COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(COC(=O)/C=C/c3ccc(O)cc3)C(O)C(O)C12 +496300,COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(COC(=O)/C=C/c3ccc(O)cc3)C(O)C(O)C12,567.17193,[M-H]-,60.0,val,COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(COC(=O)/C=C/c3ccc(O)cc3)C(O)C(O)C12 +496301,COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(COC(=O)/C=C/c3ccc(O)cc3)C(O)C(O)C12,567.17193,[M-H]-,30.0,val,COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(COC(=O)/C=C/c3ccc(O)cc3)C(O)C(O)C12 +496302,COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(COC(=O)/C=C/c3ccc(O)cc3)C(O)C(O)C12,567.17193,[M-H]-,20.0,val,COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(COC(=O)/C=C/c3ccc(O)cc3)C(O)C(O)C12 +496303,COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(COC(=O)/C=C/c3ccc(O)cc3)C(O)C(O)C12,613.17741,[M+FA]-,20.0,val,COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(COC(=O)/C=C/c3ccc(O)cc3)C(O)C(O)C12 +496304,COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(COC(=O)/C=C/c3ccc(O)cc3)C(O)C(O)C12,613.17741,[M+FA]-,20.0,val,COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(COC(=O)/C=C/c3ccc(O)cc3)C(O)C(O)C12 +496305,COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(COC(=O)/C=C/c3ccc(O)cc3)C(O)C(O)C12,613.17741,[M+FA]-,60.0,val,COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(COC(=O)/C=C/c3ccc(O)cc3)C(O)C(O)C12 +496306,COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(COC(=O)/C=C/c3ccc(O)cc3)C(O)C(O)C12,613.17741,[M+FA]-,15.0,val,COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(COC(=O)/C=C/c3ccc(O)cc3)C(O)C(O)C12 +496307,COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(COC(=O)/C=C/c3ccc(O)cc3)C(O)C(O)C12,613.17741,[M+FA]-,20.0,val,COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(COC(=O)/C=C/c3ccc(O)cc3)C(O)C(O)C12 +496308,COc1cccc2cc3c(c(O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)c12)C(C)OC3=O,613.17741,[M+FA]-,20.0,val,COc1cccc2cc3c(c(O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)c12)C(C)OC3=O +496309,COc1cccc2cc3c(c(O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)c12)C(C)OC3=O,613.17741,[M+FA]-,20.0,val,COc1cccc2cc3c(c(O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)c12)C(C)OC3=O +496310,COc1cccc2cc3c(c(O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)c12)C(C)OC3=O,613.17741,[M+FA]-,60.0,val,COc1cccc2cc3c(c(O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)c12)C(C)OC3=O +496311,COc1cccc2cc3c(c(O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)c12)C(C)OC3=O,613.17741,[M+FA]-,15.0,val,COc1cccc2cc3c(c(O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)c12)C(C)OC3=O +496312,COc1cccc2cc3c(c(O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)c12)C(C)OC3=O,613.17741,[M+FA]-,20.0,val,COc1cccc2cc3c(c(O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)c12)C(C)OC3=O +496313,COc1cccc2cc3c(c(O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)c12)C(C)OC3=O,613.17741,[M+FA]-,60.0,val,COc1cccc2cc3c(c(O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)c12)C(C)OC3=O +496314,COc1cccc2cc3c(c(O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)c12)C(C)OC3=O,613.17741,[M+FA]-,15.0,val,COc1cccc2cc3c(c(O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)c12)C(C)OC3=O +496315,COc1cccc2cc3c(c(O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)c12)C(C)OC3=O,613.17741,[M+FA]-,20.0,val,COc1cccc2cc3c(c(O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)c12)C(C)OC3=O +496316,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@](C)(O)[C@@H](OC(=O)/C=C/c3ccc(O)cc3)C[C@]12O,567.17193,[M-H]-,20.0,val,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@](C)(O)[C@@H](OC(=O)/C=C/c3ccc(O)cc3)C[C@]12O +496317,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@](C)(O)[C@@H](OC(=O)/C=C/c3ccc(O)cc3)C[C@]12O,567.17193,[M-H]-,20.0,val,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@](C)(O)[C@@H](OC(=O)/C=C/c3ccc(O)cc3)C[C@]12O +496318,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@](C)(O)[C@@H](OC(=O)/C=C/c3ccc(O)cc3)C[C@]12O,567.17193,[M-H]-,60.0,val,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@](C)(O)[C@@H](OC(=O)/C=C/c3ccc(O)cc3)C[C@]12O +496319,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@](C)(O)[C@@H](OC(=O)/C=C/c3ccc(O)cc3)C[C@]12O,567.17193,[M-H]-,30.0,val,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@](C)(O)[C@@H](OC(=O)/C=C/c3ccc(O)cc3)C[C@]12O +496320,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@](C)(O)[C@@H](OC(=O)/C=C/c3ccc(O)cc3)C[C@]12O,567.17193,[M-H]-,20.0,val,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@](C)(O)[C@@H](OC(=O)/C=C/c3ccc(O)cc3)C[C@]12O +496321,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@](C)(O)[C@@H](OC(=O)/C=C/c3ccc(O)cc3)C[C@]12O,613.17741,[M+FA]-,20.0,val,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@](C)(O)[C@@H](OC(=O)/C=C/c3ccc(O)cc3)C[C@]12O +496322,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@](C)(O)[C@@H](OC(=O)/C=C/c3ccc(O)cc3)C[C@]12O,613.17741,[M+FA]-,20.0,val,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@](C)(O)[C@@H](OC(=O)/C=C/c3ccc(O)cc3)C[C@]12O +496323,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@](C)(O)[C@@H](OC(=O)/C=C/c3ccc(O)cc3)C[C@]12O,613.17741,[M+FA]-,60.0,val,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@](C)(O)[C@@H](OC(=O)/C=C/c3ccc(O)cc3)C[C@]12O +496324,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@](C)(O)[C@@H](OC(=O)/C=C/c3ccc(O)cc3)C[C@]12O,613.17741,[M+FA]-,15.0,val,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@](C)(O)[C@@H](OC(=O)/C=C/c3ccc(O)cc3)C[C@]12O +496325,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@](C)(O)[C@@H](OC(=O)/C=C/c3ccc(O)cc3)C[C@]12O,613.17741,[M+FA]-,20.0,val,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@](C)(O)[C@@H](OC(=O)/C=C/c3ccc(O)cc3)C[C@]12O +496326,OCC1OC(Oc2cc(/C=C/c3c(O)cc(OC4OC(CO)C(O)C(O)C4O)cc3)cc(O)c2)C(O)C(O)C1O,567.17193,[M-H]-,20.0,val,OCC1OC(Oc2cc(O)cc(/C=C/c3ccc(OC4OC(CO)C(O)C(O)C4O)cc3O)c2)C(O)C(O)C1O +496327,OCC1OC(Oc2cc(/C=C/c3c(O)cc(OC4OC(CO)C(O)C(O)C4O)cc3)cc(O)c2)C(O)C(O)C1O,567.17193,[M-H]-,20.0,val,OCC1OC(Oc2cc(O)cc(/C=C/c3ccc(OC4OC(CO)C(O)C(O)C4O)cc3O)c2)C(O)C(O)C1O +496328,OCC1OC(Oc2cc(/C=C/c3c(O)cc(OC4OC(CO)C(O)C(O)C4O)cc3)cc(O)c2)C(O)C(O)C1O,567.17193,[M-H]-,60.0,val,OCC1OC(Oc2cc(O)cc(/C=C/c3ccc(OC4OC(CO)C(O)C(O)C4O)cc3O)c2)C(O)C(O)C1O +496329,OCC1OC(Oc2cc(/C=C/c3c(O)cc(OC4OC(CO)C(O)C(O)C4O)cc3)cc(O)c2)C(O)C(O)C1O,567.17193,[M-H]-,30.0,val,OCC1OC(Oc2cc(O)cc(/C=C/c3ccc(OC4OC(CO)C(O)C(O)C4O)cc3O)c2)C(O)C(O)C1O +496330,OCC1OC(Oc2cc(/C=C/c3c(O)cc(OC4OC(CO)C(O)C(O)C4O)cc3)cc(O)c2)C(O)C(O)C1O,567.17193,[M-H]-,20.0,val,OCC1OC(Oc2cc(O)cc(/C=C/c3ccc(OC4OC(CO)C(O)C(O)C4O)cc3O)c2)C(O)C(O)C1O +496331,OCC1OC(Oc2cc(/C=C/c3c(O)cc(OC4OC(CO)C(O)C(O)C4O)cc3)cc(O)c2)C(O)C(O)C1O,613.17741,[M+FA]-,20.0,val,OCC1OC(Oc2cc(O)cc(/C=C/c3ccc(OC4OC(CO)C(O)C(O)C4O)cc3O)c2)C(O)C(O)C1O +496332,OCC1OC(Oc2cc(/C=C/c3c(O)cc(OC4OC(CO)C(O)C(O)C4O)cc3)cc(O)c2)C(O)C(O)C1O,613.17741,[M+FA]-,20.0,val,OCC1OC(Oc2cc(O)cc(/C=C/c3ccc(OC4OC(CO)C(O)C(O)C4O)cc3O)c2)C(O)C(O)C1O +496333,OCC1OC(Oc2cc(/C=C/c3c(O)cc(OC4OC(CO)C(O)C(O)C4O)cc3)cc(O)c2)C(O)C(O)C1O,613.17741,[M+FA]-,60.0,val,OCC1OC(Oc2cc(O)cc(/C=C/c3ccc(OC4OC(CO)C(O)C(O)C4O)cc3O)c2)C(O)C(O)C1O +496334,OCC1OC(Oc2cc(/C=C/c3c(O)cc(OC4OC(CO)C(O)C(O)C4O)cc3)cc(O)c2)C(O)C(O)C1O,613.17741,[M+FA]-,15.0,val,OCC1OC(Oc2cc(O)cc(/C=C/c3ccc(OC4OC(CO)C(O)C(O)C4O)cc3O)c2)C(O)C(O)C1O +496335,OCC1OC(Oc2cc(/C=C/c3c(O)cc(OC4OC(CO)C(O)C(O)C4O)cc3)cc(O)c2)C(O)C(O)C1O,613.17741,[M+FA]-,20.0,val,OCC1OC(Oc2cc(O)cc(/C=C/c3ccc(OC4OC(CO)C(O)C(O)C4O)cc3O)c2)C(O)C(O)C1O +496336,OCC1OC(Oc2cc(/C=C/c3c(O)cc(OC4OC(CO)C(O)C(O)C4O)cc3)cc(O)c2)C(O)C(O)C1O,613.17741,[M+FA]-,60.0,val,OCC1OC(Oc2cc(O)cc(/C=C/c3ccc(OC4OC(CO)C(O)C(O)C4O)cc3O)c2)C(O)C(O)C1O +496337,OCC1OC(Oc2cc(/C=C/c3c(O)cc(OC4OC(CO)C(O)C(O)C4O)cc3)cc(O)c2)C(O)C(O)C1O,613.17741,[M+FA]-,20.0,val,OCC1OC(Oc2cc(O)cc(/C=C/c3ccc(OC4OC(CO)C(O)C(O)C4O)cc3O)c2)C(O)C(O)C1O +496338,COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(COC(=O)/C=C/c3ccc(O)cc3)C(O)C(O)C12,569.18648,[M+H]+,20.0,val,COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(COC(=O)/C=C/c3ccc(O)cc3)C(O)C(O)C12 +496339,COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(COC(=O)/C=C/c3ccc(O)cc3)C(O)C(O)C12,569.18648,[M+H]+,20.0,val,COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(COC(=O)/C=C/c3ccc(O)cc3)C(O)C(O)C12 +496340,COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(COC(=O)/C=C/c3ccc(O)cc3)C(O)C(O)C12,569.18648,[M+H]+,60.0,val,COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(COC(=O)/C=C/c3ccc(O)cc3)C(O)C(O)C12 +496341,COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(COC(=O)/C=C/c3ccc(O)cc3)C(O)C(O)C12,569.18648,[M+H]+,15.0,val,COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(COC(=O)/C=C/c3ccc(O)cc3)C(O)C(O)C12 +496342,COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(COC(=O)/C=C/c3ccc(O)cc3)C(O)C(O)C12,569.18648,[M+H]+,20.0,val,COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(COC(=O)/C=C/c3ccc(O)cc3)C(O)C(O)C12 +496343,COc1cccc2cc3c(c(O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)c12)C(C)OC3=O,569.18648,[M+H]+,20.0,val,COc1cccc2cc3c(c(O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)c12)C(C)OC3=O +496344,COc1cccc2cc3c(c(O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)c12)C(C)OC3=O,569.18648,[M+H]+,20.0,val,COc1cccc2cc3c(c(O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)c12)C(C)OC3=O +496345,COc1cccc2cc3c(c(O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)c12)C(C)OC3=O,569.18648,[M+H]+,60.0,val,COc1cccc2cc3c(c(O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)c12)C(C)OC3=O +496346,COc1cccc2cc3c(c(O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)c12)C(C)OC3=O,569.18648,[M+H]+,15.0,val,COc1cccc2cc3c(c(O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)c12)C(C)OC3=O +496347,COc1cccc2cc3c(c(O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)c12)C(C)OC3=O,569.18648,[M+H]+,20.0,val,COc1cccc2cc3c(c(O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)c12)C(C)OC3=O +496348,COc1cccc2cc3c(c(O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)c12)C(C)OC3=O,569.18648,[M+H]+,60.0,val,COc1cccc2cc3c(c(O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)c12)C(C)OC3=O +496349,COc1cccc2cc3c(c(O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)c12)C(C)OC3=O,569.18648,[M+H]+,15.0,val,COc1cccc2cc3c(c(O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)c12)C(C)OC3=O +496350,COc1cccc2cc3c(c(O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)c12)C(C)OC3=O,569.18648,[M+H]+,20.0,val,COc1cccc2cc3c(c(O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)c12)C(C)OC3=O +496351,COc1cccc2cc3c(c(O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)c12)C(C)OC3=O,586.21303,[M+NH4]+,20.0,val,COc1cccc2cc3c(c(O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)c12)C(C)OC3=O +496352,COc1cccc2cc3c(c(O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)c12)C(C)OC3=O,586.21303,[M+NH4]+,20.0,val,COc1cccc2cc3c(c(O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)c12)C(C)OC3=O +496353,COc1cccc2cc3c(c(O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)c12)C(C)OC3=O,586.21303,[M+NH4]+,60.0,val,COc1cccc2cc3c(c(O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)c12)C(C)OC3=O +496354,COc1cccc2cc3c(c(O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)c12)C(C)OC3=O,586.21303,[M+NH4]+,15.0,val,COc1cccc2cc3c(c(O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)c12)C(C)OC3=O +496355,COc1cccc2cc3c(c(O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)c12)C(C)OC3=O,586.21303,[M+NH4]+,20.0,val,COc1cccc2cc3c(c(O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)c12)C(C)OC3=O +496356,COc1cccc2cc3c(c(O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)c12)C(C)OC3=O,586.21303,[M+NH4]+,60.0,val,COc1cccc2cc3c(c(O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)c12)C(C)OC3=O +496357,COc1cccc2cc3c(c(O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)c12)C(C)OC3=O,586.21303,[M+NH4]+,15.0,val,COc1cccc2cc3c(c(O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)c12)C(C)OC3=O +496358,COc1cccc2cc3c(c(O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)c12)C(C)OC3=O,586.21303,[M+NH4]+,20.0,val,COc1cccc2cc3c(c(O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)c12)C(C)OC3=O +496359,OCC1OC(Oc2cc(/C=C/c3c(O)cc(OC4OC(CO)C(O)C(O)C4O)cc3)cc(O)c2)C(O)C(O)C1O,586.21303,[M+NH4]+,20.0,val,OCC1OC(Oc2cc(O)cc(/C=C/c3ccc(OC4OC(CO)C(O)C(O)C4O)cc3O)c2)C(O)C(O)C1O +496360,OCC1OC(Oc2cc(/C=C/c3c(O)cc(OC4OC(CO)C(O)C(O)C4O)cc3)cc(O)c2)C(O)C(O)C1O,586.21303,[M+NH4]+,20.0,val,OCC1OC(Oc2cc(O)cc(/C=C/c3ccc(OC4OC(CO)C(O)C(O)C4O)cc3O)c2)C(O)C(O)C1O +496361,OCC1OC(Oc2cc(/C=C/c3c(O)cc(OC4OC(CO)C(O)C(O)C4O)cc3)cc(O)c2)C(O)C(O)C1O,586.21303,[M+NH4]+,60.0,val,OCC1OC(Oc2cc(O)cc(/C=C/c3ccc(OC4OC(CO)C(O)C(O)C4O)cc3O)c2)C(O)C(O)C1O +496362,OCC1OC(Oc2cc(/C=C/c3c(O)cc(OC4OC(CO)C(O)C(O)C4O)cc3)cc(O)c2)C(O)C(O)C1O,586.21303,[M+NH4]+,15.0,val,OCC1OC(Oc2cc(O)cc(/C=C/c3ccc(OC4OC(CO)C(O)C(O)C4O)cc3O)c2)C(O)C(O)C1O +496363,OCC1OC(Oc2cc(/C=C/c3c(O)cc(OC4OC(CO)C(O)C(O)C4O)cc3)cc(O)c2)C(O)C(O)C1O,586.21303,[M+NH4]+,20.0,val,OCC1OC(Oc2cc(O)cc(/C=C/c3ccc(OC4OC(CO)C(O)C(O)C4O)cc3O)c2)C(O)C(O)C1O +496364,OCC1OC(Oc2cc(/C=C/c3c(O)cc(OC4OC(CO)C(O)C(O)C4O)cc3)cc(O)c2)C(O)C(O)C1O,586.21303,[M+NH4]+,60.0,val,OCC1OC(Oc2cc(O)cc(/C=C/c3ccc(OC4OC(CO)C(O)C(O)C4O)cc3O)c2)C(O)C(O)C1O +496365,OCC1OC(Oc2cc(/C=C/c3c(O)cc(OC4OC(CO)C(O)C(O)C4O)cc3)cc(O)c2)C(O)C(O)C1O,586.21303,[M+NH4]+,15.0,val,OCC1OC(Oc2cc(O)cc(/C=C/c3ccc(OC4OC(CO)C(O)C(O)C4O)cc3O)c2)C(O)C(O)C1O +496366,OCC1OC(Oc2cc(/C=C/c3c(O)cc(OC4OC(CO)C(O)C(O)C4O)cc3)cc(O)c2)C(O)C(O)C1O,586.21303,[M+NH4]+,20.0,val,OCC1OC(Oc2cc(O)cc(/C=C/c3ccc(OC4OC(CO)C(O)C(O)C4O)cc3O)c2)C(O)C(O)C1O +496367,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@](C)(O)[C@@H](OC(=O)/C=C/c3ccc(O)cc3)C[C@]12O,533.16536,[M+H-2H2O]+,20.0,val,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@](C)(O)[C@@H](OC(=O)/C=C/c3ccc(O)cc3)C[C@]12O +496368,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@](C)(O)[C@@H](OC(=O)/C=C/c3ccc(O)cc3)C[C@]12O,533.16536,[M+H-2H2O]+,20.0,val,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@](C)(O)[C@@H](OC(=O)/C=C/c3ccc(O)cc3)C[C@]12O +496369,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@](C)(O)[C@@H](OC(=O)/C=C/c3ccc(O)cc3)C[C@]12O,533.16536,[M+H-2H2O]+,60.0,val,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@](C)(O)[C@@H](OC(=O)/C=C/c3ccc(O)cc3)C[C@]12O +496370,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@](C)(O)[C@@H](OC(=O)/C=C/c3ccc(O)cc3)C[C@]12O,533.16536,[M+H-2H2O]+,15.0,val,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@](C)(O)[C@@H](OC(=O)/C=C/c3ccc(O)cc3)C[C@]12O +496371,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@](C)(O)[C@@H](OC(=O)/C=C/c3ccc(O)cc3)C[C@]12O,533.16536,[M+H-2H2O]+,20.0,val,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@](C)(O)[C@@H](OC(=O)/C=C/c3ccc(O)cc3)C[C@]12O +496372,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@](C)(O)[C@@H](OC(=O)/C=C/c3ccc(O)cc3)C[C@]12O,586.21303,[M+NH4]+,20.0,val,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@](C)(O)[C@@H](OC(=O)/C=C/c3ccc(O)cc3)C[C@]12O +496373,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@](C)(O)[C@@H](OC(=O)/C=C/c3ccc(O)cc3)C[C@]12O,586.21303,[M+NH4]+,20.0,val,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@](C)(O)[C@@H](OC(=O)/C=C/c3ccc(O)cc3)C[C@]12O +496374,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@](C)(O)[C@@H](OC(=O)/C=C/c3ccc(O)cc3)C[C@]12O,586.21303,[M+NH4]+,60.0,val,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@](C)(O)[C@@H](OC(=O)/C=C/c3ccc(O)cc3)C[C@]12O +496375,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@](C)(O)[C@@H](OC(=O)/C=C/c3ccc(O)cc3)C[C@]12O,586.21303,[M+NH4]+,15.0,val,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@](C)(O)[C@@H](OC(=O)/C=C/c3ccc(O)cc3)C[C@]12O +496376,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@](C)(O)[C@@H](OC(=O)/C=C/c3ccc(O)cc3)C[C@]12O,586.21303,[M+NH4]+,20.0,val,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@](C)(O)[C@@H](OC(=O)/C=C/c3ccc(O)cc3)C[C@]12O +496377,OC[C@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3O)c2)[C@H](O)[C@@H](O)[C@@H]1O,567.17193,[M-H]-,20.0,val,OC[C@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3O)c2)[C@H](O)[C@@H](O)[C@@H]1O +496378,OC[C@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3O)c2)[C@H](O)[C@@H](O)[C@@H]1O,567.17193,[M-H]-,20.0,val,OC[C@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3O)c2)[C@H](O)[C@@H](O)[C@@H]1O +496379,OC[C@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3O)c2)[C@H](O)[C@@H](O)[C@@H]1O,567.17193,[M-H]-,60.0,val,OC[C@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3O)c2)[C@H](O)[C@@H](O)[C@@H]1O +496380,OC[C@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3O)c2)[C@H](O)[C@@H](O)[C@@H]1O,567.17193,[M-H]-,30.0,val,OC[C@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3O)c2)[C@H](O)[C@@H](O)[C@@H]1O +496381,OC[C@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3O)c2)[C@H](O)[C@@H](O)[C@@H]1O,567.17193,[M-H]-,20.0,val,OC[C@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3O)c2)[C@H](O)[C@@H](O)[C@@H]1O +496382,OC[C@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3O)c2)[C@H](O)[C@@H](O)[C@@H]1O,613.17741,[M+FA]-,20.0,val,OC[C@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3O)c2)[C@H](O)[C@@H](O)[C@@H]1O +496383,OC[C@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3O)c2)[C@H](O)[C@@H](O)[C@@H]1O,613.17741,[M+FA]-,20.0,val,OC[C@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3O)c2)[C@H](O)[C@@H](O)[C@@H]1O +496384,OC[C@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3O)c2)[C@H](O)[C@@H](O)[C@@H]1O,613.17741,[M+FA]-,60.0,val,OC[C@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3O)c2)[C@H](O)[C@@H](O)[C@@H]1O +496385,OC[C@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3O)c2)[C@H](O)[C@@H](O)[C@@H]1O,613.17741,[M+FA]-,15.0,val,OC[C@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3O)c2)[C@H](O)[C@@H](O)[C@@H]1O +496386,OC[C@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3O)c2)[C@H](O)[C@@H](O)[C@@H]1O,613.17741,[M+FA]-,20.0,val,OC[C@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3O)c2)[C@H](O)[C@@H](O)[C@@H]1O +496387,OC[C@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3O)c2)[C@H](O)[C@@H](O)[C@@H]1O,613.17741,[M+FA]-,60.0,val,OC[C@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3O)c2)[C@H](O)[C@@H](O)[C@@H]1O +496388,OC[C@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3O)c2)[C@H](O)[C@@H](O)[C@@H]1O,613.17741,[M+FA]-,20.0,val,OC[C@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3O)c2)[C@H](O)[C@@H](O)[C@@H]1O +496389,OC[C@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3O)c2)[C@H](O)[C@@H](O)[C@@H]1O,613.17741,[M+FA]-,15.0,val,OC[C@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3O)c2)[C@H](O)[C@@H](O)[C@@H]1O +496390,OC[C@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3O)c2)[C@H](O)[C@@H](O)[C@@H]1O,569.18648,[M+H]+,20.0,val,OC[C@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3O)c2)[C@H](O)[C@@H](O)[C@@H]1O +496391,OC[C@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3O)c2)[C@H](O)[C@@H](O)[C@@H]1O,569.18648,[M+H]+,20.0,val,OC[C@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3O)c2)[C@H](O)[C@@H](O)[C@@H]1O +496392,OC[C@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3O)c2)[C@H](O)[C@@H](O)[C@@H]1O,569.18648,[M+H]+,60.0,val,OC[C@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3O)c2)[C@H](O)[C@@H](O)[C@@H]1O +496393,OC[C@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3O)c2)[C@H](O)[C@@H](O)[C@@H]1O,569.18648,[M+H]+,15.0,val,OC[C@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3O)c2)[C@H](O)[C@@H](O)[C@@H]1O +496394,OC[C@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3O)c2)[C@H](O)[C@@H](O)[C@@H]1O,569.18648,[M+H]+,20.0,val,OC[C@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3O)c2)[C@H](O)[C@@H](O)[C@@H]1O +496395,C=C1CCC2C(C)(C)C(OC(C)=O)CCC2(C)C1COc1cc2c(cc1)ccc(=O)o2,442.2588,[M+NH4]+,20.0,val,C=C1CCC2C(C)(C)C(OC(C)=O)CCC2(C)C1COc1ccc2ccc(=O)oc2c1 +496396,C=C1CCC2C(C)(C)C(OC(C)=O)CCC2(C)C1COc1cc2c(cc1)ccc(=O)o2,442.2588,[M+NH4]+,20.0,val,C=C1CCC2C(C)(C)C(OC(C)=O)CCC2(C)C1COc1ccc2ccc(=O)oc2c1 +496397,C=C1CCC2C(C)(C)C(OC(C)=O)CCC2(C)C1COc1cc2c(cc1)ccc(=O)o2,442.2588,[M+NH4]+,60.0,val,C=C1CCC2C(C)(C)C(OC(C)=O)CCC2(C)C1COc1ccc2ccc(=O)oc2c1 +496398,C=C1CCC2C(C)(C)C(OC(C)=O)CCC2(C)C1COc1cc2c(cc1)ccc(=O)o2,442.2588,[M+NH4]+,15.0,val,C=C1CCC2C(C)(C)C(OC(C)=O)CCC2(C)C1COc1ccc2ccc(=O)oc2c1 +496399,C=C1CCC2C(C)(C)C(OC(C)=O)CCC2(C)C1COc1cc2c(cc1)ccc(=O)o2,442.2588,[M+NH4]+,20.0,val,C=C1CCC2C(C)(C)C(OC(C)=O)CCC2(C)C1COc1ccc2ccc(=O)oc2c1 +496400,COc1c(CC=C(C)C)c(O)cc2c1C[C@H](c1c(O)c(CC=C(C)C)c(O)cc1)CO2,425.23225,[M+H]+,20.0,val,COc1c(CC=C(C)C)c(O)cc2c1C[C@H](c1ccc(O)c(CC=C(C)C)c1O)CO2 +496401,COc1c(CC=C(C)C)c(O)cc2c1C[C@H](c1c(O)c(CC=C(C)C)c(O)cc1)CO2,425.23225,[M+H]+,20.0,val,COc1c(CC=C(C)C)c(O)cc2c1C[C@H](c1ccc(O)c(CC=C(C)C)c1O)CO2 +496402,COc1c(CC=C(C)C)c(O)cc2c1C[C@H](c1c(O)c(CC=C(C)C)c(O)cc1)CO2,425.23225,[M+H]+,60.0,val,COc1c(CC=C(C)C)c(O)cc2c1C[C@H](c1ccc(O)c(CC=C(C)C)c1O)CO2 +496403,COc1c(CC=C(C)C)c(O)cc2c1C[C@H](c1c(O)c(CC=C(C)C)c(O)cc1)CO2,425.23225,[M+H]+,15.0,val,COc1c(CC=C(C)C)c(O)cc2c1C[C@H](c1ccc(O)c(CC=C(C)C)c1O)CO2 +496404,COc1c(CC=C(C)C)c(O)cc2c1C[C@H](c1c(O)c(CC=C(C)C)c(O)cc1)CO2,425.23225,[M+H]+,20.0,val,COc1c(CC=C(C)C)c(O)cc2c1C[C@H](c1ccc(O)c(CC=C(C)C)c1O)CO2 +496405,COc1c(CC=C(C)C)c(O)cc2c1C[C@H](c1c(O)c(CC=C(C)C)c(O)cc1)CO2,425.23225,[M+H]+,60.0,val,COc1c(CC=C(C)C)c(O)cc2c1C[C@H](c1ccc(O)c(CC=C(C)C)c1O)CO2 +496406,COc1c(CC=C(C)C)c(O)cc2c1C[C@H](c1c(O)c(CC=C(C)C)c(O)cc1)CO2,425.23225,[M+H]+,15.0,val,COc1c(CC=C(C)C)c(O)cc2c1C[C@H](c1ccc(O)c(CC=C(C)C)c1O)CO2 +496407,COc1c(CC=C(C)C)c(O)cc2c1C[C@H](c1c(O)c(CC=C(C)C)c(O)cc1)CO2,425.23225,[M+H]+,20.0,val,COc1c(CC=C(C)C)c(O)cc2c1C[C@H](c1ccc(O)c(CC=C(C)C)c1O)CO2 +496408,CCC(C)C(C(=O)Nc1cc(OCCN2CCOCC2)ccc1)N1Cc2ccccc2C1=O,450.23983,[M-H]-,20.0,val,CCC(C)C(C(=O)Nc1cccc(OCCN2CCOCC2)c1)N1Cc2ccccc2C1=O +496409,CCC(C)C(C(=O)Nc1cc(OCCN2CCOCC2)ccc1)N1Cc2ccccc2C1=O,450.23983,[M-H]-,20.0,val,CCC(C)C(C(=O)Nc1cccc(OCCN2CCOCC2)c1)N1Cc2ccccc2C1=O +496410,CCC(C)C(C(=O)Nc1cc(OCCN2CCOCC2)ccc1)N1Cc2ccccc2C1=O,450.23983,[M-H]-,60.0,val,CCC(C)C(C(=O)Nc1cccc(OCCN2CCOCC2)c1)N1Cc2ccccc2C1=O +496411,CCC(C)C(C(=O)Nc1cc(OCCN2CCOCC2)ccc1)N1Cc2ccccc2C1=O,450.23983,[M-H]-,20.0,val,CCC(C)C(C(=O)Nc1cccc(OCCN2CCOCC2)c1)N1Cc2ccccc2C1=O +496412,CCC(C)C(C(=O)Nc1cc(OCCN2CCOCC2)ccc1)N1Cc2ccccc2C1=O,450.23983,[M-H]-,45.0,val,CCC(C)C(C(=O)Nc1cccc(OCCN2CCOCC2)c1)N1Cc2ccccc2C1=O +496413,CCC(C)C(C(=O)Nc1cc(OCCN2CCOCC2)ccc1)N1Cc2ccccc2C1=O,452.25438,[M+H]+,20.0,val,CCC(C)C(C(=O)Nc1cccc(OCCN2CCOCC2)c1)N1Cc2ccccc2C1=O +496414,CCC(C)C(C(=O)Nc1cc(OCCN2CCOCC2)ccc1)N1Cc2ccccc2C1=O,452.25438,[M+H]+,20.0,val,CCC(C)C(C(=O)Nc1cccc(OCCN2CCOCC2)c1)N1Cc2ccccc2C1=O +496415,CCC(C)C(C(=O)Nc1cc(OCCN2CCOCC2)ccc1)N1Cc2ccccc2C1=O,452.25438,[M+H]+,60.0,val,CCC(C)C(C(=O)Nc1cccc(OCCN2CCOCC2)c1)N1Cc2ccccc2C1=O +496416,CCC(C)C(C(=O)Nc1cc(OCCN2CCOCC2)ccc1)N1Cc2ccccc2C1=O,452.25438,[M+H]+,30.0,val,CCC(C)C(C(=O)Nc1cccc(OCCN2CCOCC2)c1)N1Cc2ccccc2C1=O +496417,CCC(C)C(C(=O)Nc1cc(OCCN2CCOCC2)ccc1)N1Cc2ccccc2C1=O,452.25438,[M+H]+,20.0,val,CCC(C)C(C(=O)Nc1cccc(OCCN2CCOCC2)c1)N1Cc2ccccc2C1=O +496418,CCC(C)C(C(=O)Nc1cc(OCCN2CCOCC2)ccc1)N1Cc2ccccc2C1=O,452.25438,[M+H]+,60.0,val,CCC(C)C(C(=O)Nc1cccc(OCCN2CCOCC2)c1)N1Cc2ccccc2C1=O +496419,CCC(C)C(C(=O)Nc1cc(OCCN2CCOCC2)ccc1)N1Cc2ccccc2C1=O,452.25438,[M+H]+,30.0,val,CCC(C)C(C(=O)Nc1cccc(OCCN2CCOCC2)c1)N1Cc2ccccc2C1=O +496420,CCC(C)C(C(=O)Nc1cc(OCCN2CCOCC2)ccc1)N1Cc2ccccc2C1=O,452.25438,[M+H]+,20.0,val,CCC(C)C(C(=O)Nc1cccc(OCCN2CCOCC2)c1)N1Cc2ccccc2C1=O +496421,O=C(CNC(=O)[C@H](COP(=O)(O)O)NC(=O)CCc1c[nH]c2ccccc12)NCCCCc1ccccc1,545.21596,[M+H]+,20.0,val,O=C(CNC(=O)[C@H](COP(=O)(O)O)NC(=O)CCc1c[nH]c2ccccc12)NCCCCc1ccccc1 +496422,O=C(CNC(=O)[C@H](COP(=O)(O)O)NC(=O)CCc1c[nH]c2ccccc12)NCCCCc1ccccc1,545.21596,[M+H]+,20.0,val,O=C(CNC(=O)[C@H](COP(=O)(O)O)NC(=O)CCc1c[nH]c2ccccc12)NCCCCc1ccccc1 +496423,O=C(CNC(=O)[C@H](COP(=O)(O)O)NC(=O)CCc1c[nH]c2ccccc12)NCCCCc1ccccc1,545.21596,[M+H]+,60.0,val,O=C(CNC(=O)[C@H](COP(=O)(O)O)NC(=O)CCc1c[nH]c2ccccc12)NCCCCc1ccccc1 +496424,O=C(CNC(=O)[C@H](COP(=O)(O)O)NC(=O)CCc1c[nH]c2ccccc12)NCCCCc1ccccc1,545.21596,[M+H]+,15.0,val,O=C(CNC(=O)[C@H](COP(=O)(O)O)NC(=O)CCc1c[nH]c2ccccc12)NCCCCc1ccccc1 +496425,O=C(CNC(=O)[C@H](COP(=O)(O)O)NC(=O)CCc1c[nH]c2ccccc12)NCCCCc1ccccc1,545.21596,[M+H]+,20.0,val,O=C(CNC(=O)[C@H](COP(=O)(O)O)NC(=O)CCc1c[nH]c2ccccc12)NCCCCc1ccccc1 +496426,COc1cc(CNC(=O)C2(C)CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1,531.2348,[M+FA]-,20.0,val,COc1cc(CNC(=O)C2(C)CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1 +496427,COc1cc(CNC(=O)C2(C)CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1,531.2348,[M+FA]-,20.0,val,COc1cc(CNC(=O)C2(C)CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1 +496428,COc1cc(CNC(=O)C2(C)CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1,531.2348,[M+FA]-,60.0,val,COc1cc(CNC(=O)C2(C)CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1 +496429,COc1cc(CNC(=O)C2(C)CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1,531.2348,[M+FA]-,15.0,val,COc1cc(CNC(=O)C2(C)CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1 +496430,COc1cc(CNC(=O)C2(C)CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1,531.2348,[M+FA]-,20.0,val,COc1cc(CNC(=O)C2(C)CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1 +496431,COc1cc(CNC(=O)C2(C)CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1,531.2348,[M+FA]-,60.0,val,COc1cc(CNC(=O)C2(C)CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1 +496432,COc1cc(CNC(=O)C2(C)CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1,531.2348,[M+FA]-,15.0,val,COc1cc(CNC(=O)C2(C)CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1 +496433,COc1cc(CNC(=O)C2(C)CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1,531.2348,[M+FA]-,20.0,val,COc1cc(CNC(=O)C2(C)CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1 +496434,COc1cc(CNC(=O)C2(C)CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1,487.24388,[M+H]+,20.0,val,COc1cc(CNC(=O)C2(C)CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1 +496435,COc1cc(CNC(=O)C2(C)CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1,487.24388,[M+H]+,20.0,val,COc1cc(CNC(=O)C2(C)CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1 +496436,COc1cc(CNC(=O)C2(C)CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1,487.24388,[M+H]+,60.0,val,COc1cc(CNC(=O)C2(C)CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1 +496437,COc1cc(CNC(=O)C2(C)CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1,487.24388,[M+H]+,30.0,val,COc1cc(CNC(=O)C2(C)CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1 +496438,COc1cc(CNC(=O)C2(C)CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1,487.24388,[M+H]+,20.0,val,COc1cc(CNC(=O)C2(C)CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1 +496439,Cc1c2oc(=O)c3c(CCCC3)c2ccc1OCC(=O)N[C@@H](CC(C)C)C(=O)NCCCC(=O)O,485.22933,[M-H]-,20.0,val,Cc1c(OCC(=O)N[C@@H](CC(C)C)C(=O)NCCCC(=O)O)ccc2c3c(c(=O)oc12)CCCC3 +496440,Cc1c2oc(=O)c3c(CCCC3)c2ccc1OCC(=O)N[C@@H](CC(C)C)C(=O)NCCCC(=O)O,485.22933,[M-H]-,20.0,val,Cc1c(OCC(=O)N[C@@H](CC(C)C)C(=O)NCCCC(=O)O)ccc2c3c(c(=O)oc12)CCCC3 +496441,Cc1c2oc(=O)c3c(CCCC3)c2ccc1OCC(=O)N[C@@H](CC(C)C)C(=O)NCCCC(=O)O,485.22933,[M-H]-,60.0,val,Cc1c(OCC(=O)N[C@@H](CC(C)C)C(=O)NCCCC(=O)O)ccc2c3c(c(=O)oc12)CCCC3 +496442,Cc1c2oc(=O)c3c(CCCC3)c2ccc1OCC(=O)N[C@@H](CC(C)C)C(=O)NCCCC(=O)O,485.22933,[M-H]-,30.0,val,Cc1c(OCC(=O)N[C@@H](CC(C)C)C(=O)NCCCC(=O)O)ccc2c3c(c(=O)oc12)CCCC3 +496443,Cc1c2oc(=O)c3c(CCCC3)c2ccc1OCC(=O)N[C@@H](CC(C)C)C(=O)NCCCC(=O)O,485.22933,[M-H]-,20.0,val,Cc1c(OCC(=O)N[C@@H](CC(C)C)C(=O)NCCCC(=O)O)ccc2c3c(c(=O)oc12)CCCC3 +496444,Cc1c2oc(=O)c3c(CCCC3)c2ccc1OCC(=O)N[C@@H](CC(C)C)C(=O)NCCCC(=O)O,485.22933,[M-H]-,60.0,val,Cc1c(OCC(=O)N[C@@H](CC(C)C)C(=O)NCCCC(=O)O)ccc2c3c(c(=O)oc12)CCCC3 +496445,Cc1c2oc(=O)c3c(CCCC3)c2ccc1OCC(=O)N[C@@H](CC(C)C)C(=O)NCCCC(=O)O,485.22933,[M-H]-,30.0,val,Cc1c(OCC(=O)N[C@@H](CC(C)C)C(=O)NCCCC(=O)O)ccc2c3c(c(=O)oc12)CCCC3 +496446,Cc1c2oc(=O)c3c(CCCC3)c2ccc1OCC(=O)N[C@@H](CC(C)C)C(=O)NCCCC(=O)O,485.22933,[M-H]-,20.0,val,Cc1c(OCC(=O)N[C@@H](CC(C)C)C(=O)NCCCC(=O)O)ccc2c3c(c(=O)oc12)CCCC3 +496447,Cc1c2oc(=O)c3c(CCCC3)c2ccc1OCC(=O)N[C@@H](CC(C)C)C(=O)NCCCC(=O)O,487.24388,[M+H]+,30.0,val,Cc1c(OCC(=O)N[C@@H](CC(C)C)C(=O)NCCCC(=O)O)ccc2c3c(c(=O)oc12)CCCC3 +496448,Cc1c2oc(=O)c3c(CCCC3)c2ccc1OCC(=O)N[C@@H](CC(C)C)C(=O)NCCCC(=O)O,487.24388,[M+H]+,30.0,val,Cc1c(OCC(=O)N[C@@H](CC(C)C)C(=O)NCCCC(=O)O)ccc2c3c(c(=O)oc12)CCCC3 +496449,Cc1c2oc(=O)c3c(CCCC3)c2ccc1OCC(=O)N[C@@H](CC(C)C)C(=O)NCCCC(=O)O,487.24388,[M+H]+,20.0,val,Cc1c(OCC(=O)N[C@@H](CC(C)C)C(=O)NCCCC(=O)O)ccc2c3c(c(=O)oc12)CCCC3 +496450,Cc1c2oc(=O)c3c(CCCC3)c2ccc1OCC(=O)N[C@@H](CC(C)C)C(=O)NCCCC(=O)O,487.24388,[M+H]+,60.0,val,Cc1c(OCC(=O)N[C@@H](CC(C)C)C(=O)NCCCC(=O)O)ccc2c3c(c(=O)oc12)CCCC3 +496451,Cc1c2oc(=O)c3c(CCCC3)c2ccc1OCC(=O)N[C@@H](CC(C)C)C(=O)NCCCC(=O)O,487.24388,[M+H]+,30.0,val,Cc1c(OCC(=O)N[C@@H](CC(C)C)C(=O)NCCCC(=O)O)ccc2c3c(c(=O)oc12)CCCC3 +496452,CO[C@@H]1[C@H](OC(=O)/C=C/C=C/C=C/C=C/C(=O)O)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C,457.22318,[M-H]-,30.0,val,CO[C@@H]1[C@H](OC(=O)/C=C/C=C/C=C/C=C/C(=O)O)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C +496453,CO[C@@H]1[C@H](OC(=O)/C=C/C=C/C=C/C=C/C(=O)O)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C,457.22318,[M-H]-,30.0,val,CO[C@@H]1[C@H](OC(=O)/C=C/C=C/C=C/C=C/C(=O)O)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C +496454,CO[C@@H]1[C@H](OC(=O)/C=C/C=C/C=C/C=C/C(=O)O)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C,457.22318,[M-H]-,60.0,val,CO[C@@H]1[C@H](OC(=O)/C=C/C=C/C=C/C=C/C(=O)O)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C +496455,CO[C@@H]1[C@H](OC(=O)/C=C/C=C/C=C/C=C/C(=O)O)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C,457.22318,[M-H]-,30.0,val,CO[C@@H]1[C@H](OC(=O)/C=C/C=C/C=C/C=C/C(=O)O)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C +496456,CC(=O)O[C@H]1[C@H]2O[C@]23[C@@H]2CC[C@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]2CC[C@]3(C)[C@H]1c1coc(=O)cc1,493.19985,[M+Cl]-,20.0,val,CC(=O)O[C@H]1[C@H]2O[C@]23[C@@H]2CC[C@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]2CC[C@]3(C)[C@H]1c1ccc(=O)oc1 +496457,CC(=O)O[C@H]1[C@H]2O[C@]23[C@@H]2CC[C@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]2CC[C@]3(C)[C@H]1c1coc(=O)cc1,493.19985,[M+Cl]-,15.0,val,CC(=O)O[C@H]1[C@H]2O[C@]23[C@@H]2CC[C@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]2CC[C@]3(C)[C@H]1c1ccc(=O)oc1 +496458,CC(=O)O[C@H]1[C@H]2O[C@]23[C@@H]2CC[C@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]2CC[C@]3(C)[C@H]1c1coc(=O)cc1,503.22866,[M+FA]-,20.0,val,CC(=O)O[C@H]1[C@H]2O[C@]23[C@@H]2CC[C@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]2CC[C@]3(C)[C@H]1c1ccc(=O)oc1 +496459,CC(=O)O[C@H]1[C@H]2O[C@]23[C@@H]2CC[C@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]2CC[C@]3(C)[C@H]1c1coc(=O)cc1,503.22866,[M+FA]-,60.0,val,CC(=O)O[C@H]1[C@H]2O[C@]23[C@@H]2CC[C@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]2CC[C@]3(C)[C@H]1c1ccc(=O)oc1 +496460,CC(=O)O[C@H]1[C@H]2O[C@]23[C@@H]2CC[C@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]2CC[C@]3(C)[C@H]1c1coc(=O)cc1,503.22866,[M+FA]-,15.0,val,CC(=O)O[C@H]1[C@H]2O[C@]23[C@@H]2CC[C@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]2CC[C@]3(C)[C@H]1c1ccc(=O)oc1 +496461,CC(=O)O[C@H]1[C@H]2O[C@]23[C@@H]2CC[C@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]2CC[C@]3(C)[C@H]1c1coc(=O)cc1,503.22866,[M+FA]-,20.0,val,CC(=O)O[C@H]1[C@H]2O[C@]23[C@@H]2CC[C@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]2CC[C@]3(C)[C@H]1c1ccc(=O)oc1 +496462,CC(=O)O[C@H]1[C@H]2O[C@]23[C@@H]2CC[C@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]2CC[C@]3(C)[C@H]1c1coc(=O)cc1,503.22866,[M+FA]-,60.0,val,CC(=O)O[C@H]1[C@H]2O[C@]23[C@@H]2CC[C@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]2CC[C@]3(C)[C@H]1c1ccc(=O)oc1 +496463,CC(=O)O[C@H]1[C@H]2O[C@]23[C@@H]2CC[C@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]2CC[C@]3(C)[C@H]1c1coc(=O)cc1,503.22866,[M+FA]-,15.0,val,CC(=O)O[C@H]1[C@H]2O[C@]23[C@@H]2CC[C@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]2CC[C@]3(C)[C@H]1c1ccc(=O)oc1 +496464,CC(=O)O[C@H]1[C@H]2O[C@]23[C@@H]2CC[C@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]2CC[C@]3(C)[C@H]1c1coc(=O)cc1,503.22866,[M+FA]-,20.0,val,CC(=O)O[C@H]1[C@H]2O[C@]23[C@@H]2CC[C@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]2CC[C@]3(C)[C@H]1c1ccc(=O)oc1 +496465,CC(=O)O[C@H]1[C@H]2O[C@]23[C@@H]2CC[C@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]2CC[C@]3(C)[C@H]1c1coc(=O)cc1,459.23773,[M+H]+,20.0,val,CC(=O)O[C@H]1[C@H]2O[C@]23[C@@H]2CC[C@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]2CC[C@]3(C)[C@H]1c1ccc(=O)oc1 +496466,CC(=O)O[C@H]1[C@H]2O[C@]23[C@@H]2CC[C@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]2CC[C@]3(C)[C@H]1c1coc(=O)cc1,459.23773,[M+H]+,60.0,val,CC(=O)O[C@H]1[C@H]2O[C@]23[C@@H]2CC[C@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]2CC[C@]3(C)[C@H]1c1ccc(=O)oc1 +496467,CC(=O)O[C@H]1[C@H]2O[C@]23[C@@H]2CC[C@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]2CC[C@]3(C)[C@H]1c1coc(=O)cc1,459.23773,[M+H]+,30.0,val,CC(=O)O[C@H]1[C@H]2O[C@]23[C@@H]2CC[C@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]2CC[C@]3(C)[C@H]1c1ccc(=O)oc1 +496468,CC(=O)O[C@H]1[C@H]2O[C@]23[C@@H]2CC[C@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]2CC[C@]3(C)[C@H]1c1coc(=O)cc1,459.23773,[M+H]+,20.0,val,CC(=O)O[C@H]1[C@H]2O[C@]23[C@@H]2CC[C@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]2CC[C@]3(C)[C@H]1c1ccc(=O)oc1 +496469,CO[C@@H]1[C@H](OC(=O)/C=C/C=C/C=C/C=C/C(=O)O)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C,459.23773,[M+H]+,20.0,val,CO[C@@H]1[C@H](OC(=O)/C=C/C=C/C=C/C=C/C(=O)O)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C +496470,CO[C@@H]1[C@H](OC(=O)/C=C/C=C/C=C/C=C/C(=O)O)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C,459.23773,[M+H]+,20.0,val,CO[C@@H]1[C@H](OC(=O)/C=C/C=C/C=C/C=C/C(=O)O)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C +496471,CO[C@@H]1[C@H](OC(=O)/C=C/C=C/C=C/C=C/C(=O)O)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C,459.23773,[M+H]+,60.0,val,CO[C@@H]1[C@H](OC(=O)/C=C/C=C/C=C/C=C/C(=O)O)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C +496472,CO[C@@H]1[C@H](OC(=O)/C=C/C=C/C=C/C=C/C(=O)O)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C,459.23773,[M+H]+,15.0,val,CO[C@@H]1[C@H](OC(=O)/C=C/C=C/C=C/C=C/C(=O)O)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C +496473,CO[C@@H]1[C@H](OC(=O)/C=C/C=C/C=C/C=C/C(=O)O)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C,459.23773,[M+H]+,20.0,val,CO[C@@H]1[C@H](OC(=O)/C=C/C=C/C=C/C=C/C(=O)O)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C +496474,CO[C@@H]1[C@H](OC(=O)/C=C/C=C/C=C/C=C/C(=O)O)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C,457.22318,[M-H]-,20.0,val,CO[C@@H]1[C@H](OC(=O)/C=C/C=C/C=C/C=C/C(=O)O)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C +496475,CO[C@@H]1[C@H](OC(=O)/C=C/C=C/C=C/C=C/C(=O)O)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C,457.22318,[M-H]-,20.0,val,CO[C@@H]1[C@H](OC(=O)/C=C/C=C/C=C/C=C/C(=O)O)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C +496476,CO[C@@H]1[C@H](OC(=O)/C=C/C=C/C=C/C=C/C(=O)O)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C,457.22318,[M-H]-,60.0,val,CO[C@@H]1[C@H](OC(=O)/C=C/C=C/C=C/C=C/C(=O)O)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C +496477,CO[C@@H]1[C@H](OC(=O)/C=C/C=C/C=C/C=C/C(=O)O)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C,457.22318,[M-H]-,30.0,val,CO[C@@H]1[C@H](OC(=O)/C=C/C=C/C=C/C=C/C(=O)O)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C +496478,CO[C@@H]1[C@H](OC(=O)/C=C/C=C/C=C/C=C/C(=O)O)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C,457.22318,[M-H]-,20.0,val,CO[C@@H]1[C@H](OC(=O)/C=C/C=C/C=C/C=C/C(=O)O)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C +496479,CO[C@@H]1[C@H](OC(=O)/C=C/C=C/C=C/C=C/C(=O)O)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C,457.22318,[M-H]-,60.0,val,CO[C@@H]1[C@H](OC(=O)/C=C/C=C/C=C/C=C/C(=O)O)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C +496480,CO[C@@H]1[C@H](OC(=O)/C=C/C=C/C=C/C=C/C(=O)O)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C,457.22318,[M-H]-,30.0,val,CO[C@@H]1[C@H](OC(=O)/C=C/C=C/C=C/C=C/C(=O)O)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C +496481,CO[C@@H]1[C@H](OC(=O)/C=C/C=C/C=C/C=C/C(=O)O)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C,457.22318,[M-H]-,20.0,val,CO[C@@H]1[C@H](OC(=O)/C=C/C=C/C=C/C=C/C(=O)O)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C +496482,CC(=O)O[C@H]1[C@H]2O[C@]23[C@@H]2CC[C@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]2CC[C@]3(C)[C@H]1c1coc(=O)cc1,493.19985,[M+Cl]-,20.0,val,CC(=O)O[C@H]1[C@H]2O[C@]23[C@@H]2CC[C@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]2CC[C@]3(C)[C@H]1c1ccc(=O)oc1 +496483,CC(=O)O[C@H]1[C@H]2O[C@]23[C@@H]2CC[C@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]2CC[C@]3(C)[C@H]1c1coc(=O)cc1,503.22866,[M+FA]-,20.0,val,CC(=O)O[C@H]1[C@H]2O[C@]23[C@@H]2CC[C@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]2CC[C@]3(C)[C@H]1c1ccc(=O)oc1 +496484,CC(=O)O[C@H]1[C@H]2O[C@]23[C@@H]2CC[C@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]2CC[C@]3(C)[C@H]1c1coc(=O)cc1,503.22866,[M+FA]-,15.0,val,CC(=O)O[C@H]1[C@H]2O[C@]23[C@@H]2CC[C@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]2CC[C@]3(C)[C@H]1c1ccc(=O)oc1 +496485,CC(=O)O[C@H]1[C@H]2O[C@]23[C@@H]2CC[C@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]2CC[C@]3(C)[C@H]1c1coc(=O)cc1,503.22866,[M+FA]-,20.0,val,CC(=O)O[C@H]1[C@H]2O[C@]23[C@@H]2CC[C@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]2CC[C@]3(C)[C@H]1c1ccc(=O)oc1 +496486,CC(=O)O[C@H]1[C@H]2O[C@]23[C@@H]2CC[C@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]2CC[C@]3(C)[C@H]1c1coc(=O)cc1,503.22866,[M+FA]-,15.0,val,CC(=O)O[C@H]1[C@H]2O[C@]23[C@@H]2CC[C@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]2CC[C@]3(C)[C@H]1c1ccc(=O)oc1 +496487,CC(=O)O[C@H]1[C@H]2O[C@]23[C@@H]2CC[C@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]2CC[C@]3(C)[C@H]1c1coc(=O)cc1,459.23773,[M+H]+,20.0,val,CC(=O)O[C@H]1[C@H]2O[C@]23[C@@H]2CC[C@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]2CC[C@]3(C)[C@H]1c1ccc(=O)oc1 +496488,CC(=O)O[C@H]1[C@H]2O[C@]23[C@@H]2CC[C@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]2CC[C@]3(C)[C@H]1c1coc(=O)cc1,459.23773,[M+H]+,20.0,val,CC(=O)O[C@H]1[C@H]2O[C@]23[C@@H]2CC[C@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]2CC[C@]3(C)[C@H]1c1ccc(=O)oc1 +496489,CC(=O)O[C@H]1[C@H]2O[C@]23[C@@H]2CC[C@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]2CC[C@]3(C)[C@H]1c1coc(=O)cc1,459.23773,[M+H]+,60.0,val,CC(=O)O[C@H]1[C@H]2O[C@]23[C@@H]2CC[C@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]2CC[C@]3(C)[C@H]1c1ccc(=O)oc1 +496490,CC(=O)O[C@H]1[C@H]2O[C@]23[C@@H]2CC[C@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]2CC[C@]3(C)[C@H]1c1coc(=O)cc1,459.23773,[M+H]+,30.0,val,CC(=O)O[C@H]1[C@H]2O[C@]23[C@@H]2CC[C@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]2CC[C@]3(C)[C@H]1c1ccc(=O)oc1 +496491,CC(=O)O[C@H]1[C@H]2O[C@]23[C@@H]2CC[C@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]2CC[C@]3(C)[C@H]1c1coc(=O)cc1,459.23773,[M+H]+,20.0,val,CC(=O)O[C@H]1[C@H]2O[C@]23[C@@H]2CC[C@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]2CC[C@]3(C)[C@H]1c1ccc(=O)oc1 +496492,CC(=O)O[C@H]1[C@H]2O[C@]23[C@@H]2CC[C@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]2CC[C@]3(C)[C@H]1c1coc(=O)cc1,459.23773,[M+H]+,60.0,val,CC(=O)O[C@H]1[C@H]2O[C@]23[C@@H]2CC[C@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]2CC[C@]3(C)[C@H]1c1ccc(=O)oc1 +496493,CC(=O)O[C@H]1[C@H]2O[C@]23[C@@H]2CC[C@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]2CC[C@]3(C)[C@H]1c1coc(=O)cc1,459.23773,[M+H]+,30.0,val,CC(=O)O[C@H]1[C@H]2O[C@]23[C@@H]2CC[C@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]2CC[C@]3(C)[C@H]1c1ccc(=O)oc1 +496494,CC(=O)O[C@H]1[C@H]2O[C@]23[C@@H]2CC[C@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]2CC[C@]3(C)[C@H]1c1coc(=O)cc1,459.23773,[M+H]+,20.0,val,CC(=O)O[C@H]1[C@H]2O[C@]23[C@@H]2CC[C@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]2CC[C@]3(C)[C@H]1c1ccc(=O)oc1 +496495,CO[C@@H]1[C@H](OC(=O)/C=C/C=C/C=C/C=C/C(=O)O)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C,459.23773,[M+H]+,20.0,val,CO[C@@H]1[C@H](OC(=O)/C=C/C=C/C=C/C=C/C(=O)O)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C +496496,CO[C@@H]1[C@H](OC(=O)/C=C/C=C/C=C/C=C/C(=O)O)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C,459.23773,[M+H]+,20.0,val,CO[C@@H]1[C@H](OC(=O)/C=C/C=C/C=C/C=C/C(=O)O)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C +496497,CO[C@@H]1[C@H](OC(=O)/C=C/C=C/C=C/C=C/C(=O)O)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C,459.23773,[M+H]+,60.0,val,CO[C@@H]1[C@H](OC(=O)/C=C/C=C/C=C/C=C/C(=O)O)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C +496498,CO[C@@H]1[C@H](OC(=O)/C=C/C=C/C=C/C=C/C(=O)O)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C,459.23773,[M+H]+,15.0,val,CO[C@@H]1[C@H](OC(=O)/C=C/C=C/C=C/C=C/C(=O)O)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C +496499,CO[C@@H]1[C@H](OC(=O)/C=C/C=C/C=C/C=C/C(=O)O)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C,459.23773,[M+H]+,20.0,val,CO[C@@H]1[C@H](OC(=O)/C=C/C=C/C=C/C=C/C(=O)O)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C +496500,C=C1CC2C3(C)C=CC(=O)OC(C)(C)C3CC(OC(C)=O)C2(C)C2C(=O)OC(C)C(=O)C12C,503.22866,[M+FA]-,20.0,val,C=C1CC2C3(C)C=CC(=O)OC(C)(C)C3CC(OC(C)=O)C2(C)C2C(=O)OC(C)C(=O)C12C +496501,C=C1CC2C3(C)C=CC(=O)OC(C)(C)C3CC(OC(C)=O)C2(C)C2C(=O)OC(C)C(=O)C12C,503.22866,[M+FA]-,20.0,val,C=C1CC2C3(C)C=CC(=O)OC(C)(C)C3CC(OC(C)=O)C2(C)C2C(=O)OC(C)C(=O)C12C +496502,C=C1CC2C3(C)C=CC(=O)OC(C)(C)C3CC(OC(C)=O)C2(C)C2C(=O)OC(C)C(=O)C12C,503.22866,[M+FA]-,60.0,val,C=C1CC2C3(C)C=CC(=O)OC(C)(C)C3CC(OC(C)=O)C2(C)C2C(=O)OC(C)C(=O)C12C +496503,C=C1CC2C3(C)C=CC(=O)OC(C)(C)C3CC(OC(C)=O)C2(C)C2C(=O)OC(C)C(=O)C12C,503.22866,[M+FA]-,15.0,val,C=C1CC2C3(C)C=CC(=O)OC(C)(C)C3CC(OC(C)=O)C2(C)C2C(=O)OC(C)C(=O)C12C +496504,C=C1CC2C3(C)C=CC(=O)OC(C)(C)C3CC(OC(C)=O)C2(C)C2C(=O)OC(C)C(=O)C12C,503.22866,[M+FA]-,20.0,val,C=C1CC2C3(C)C=CC(=O)OC(C)(C)C3CC(OC(C)=O)C2(C)C2C(=O)OC(C)C(=O)C12C +496505,COC1C(OC(=O)/C=C/C=C/C=C/C=C/C(=O)O)CCC2(CO2)C1C1(C)OC1CC=C(C)C,459.23773,[M+H]+,20.0,val,COC1C(OC(=O)/C=C/C=C/C=C/C=C/C(=O)O)CCC2(CO2)C1C1(C)OC1CC=C(C)C +496506,COC1C(OC(=O)/C=C/C=C/C=C/C=C/C(=O)O)CCC2(CO2)C1C1(C)OC1CC=C(C)C,459.23773,[M+H]+,20.0,val,COC1C(OC(=O)/C=C/C=C/C=C/C=C/C(=O)O)CCC2(CO2)C1C1(C)OC1CC=C(C)C +496507,COC1C(OC(=O)/C=C/C=C/C=C/C=C/C(=O)O)CCC2(CO2)C1C1(C)OC1CC=C(C)C,459.23773,[M+H]+,60.0,val,COC1C(OC(=O)/C=C/C=C/C=C/C=C/C(=O)O)CCC2(CO2)C1C1(C)OC1CC=C(C)C +496508,COC1C(OC(=O)/C=C/C=C/C=C/C=C/C(=O)O)CCC2(CO2)C1C1(C)OC1CC=C(C)C,459.23773,[M+H]+,15.0,val,COC1C(OC(=O)/C=C/C=C/C=C/C=C/C(=O)O)CCC2(CO2)C1C1(C)OC1CC=C(C)C +496509,COC1C(OC(=O)/C=C/C=C/C=C/C=C/C(=O)O)CCC2(CO2)C1C1(C)OC1CC=C(C)C,459.23773,[M+H]+,20.0,val,COC1C(OC(=O)/C=C/C=C/C=C/C=C/C(=O)O)CCC2(CO2)C1C1(C)OC1CC=C(C)C +496510,C=C1CC2C3(C)C=CC(=O)OC(C)(C)C3CC(OC(C)=O)C2(C)C2C(=O)OC(C)C(=O)C12C,481.21967,[M+Na]+,20.0,val,C=C1CC2C3(C)C=CC(=O)OC(C)(C)C3CC(OC(C)=O)C2(C)C2C(=O)OC(C)C(=O)C12C +496511,C=C1CC2C3(C)C=CC(=O)OC(C)(C)C3CC(OC(C)=O)C2(C)C2C(=O)OC(C)C(=O)C12C,481.21967,[M+Na]+,20.0,val,C=C1CC2C3(C)C=CC(=O)OC(C)(C)C3CC(OC(C)=O)C2(C)C2C(=O)OC(C)C(=O)C12C +496512,C=C1CC2C3(C)C=CC(=O)OC(C)(C)C3CC(OC(C)=O)C2(C)C2C(=O)OC(C)C(=O)C12C,481.21967,[M+Na]+,60.0,val,C=C1CC2C3(C)C=CC(=O)OC(C)(C)C3CC(OC(C)=O)C2(C)C2C(=O)OC(C)C(=O)C12C +496513,C=C1CC2C3(C)C=CC(=O)OC(C)(C)C3CC(OC(C)=O)C2(C)C2C(=O)OC(C)C(=O)C12C,481.21967,[M+Na]+,30.0,val,C=C1CC2C3(C)C=CC(=O)OC(C)(C)C3CC(OC(C)=O)C2(C)C2C(=O)OC(C)C(=O)C12C +496514,C=C1CC2C3(C)C=CC(=O)OC(C)(C)C3CC(OC(C)=O)C2(C)C2C(=O)OC(C)C(=O)C12C,481.21967,[M+Na]+,20.0,val,C=C1CC2C3(C)C=CC(=O)OC(C)(C)C3CC(OC(C)=O)C2(C)C2C(=O)OC(C)C(=O)C12C +496515,Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cc(S(=O)(=O)NC(C)(C)C)ccc1,508.25002,[M-H]-,20.0,val,Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1 +496516,Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cc(S(=O)(=O)NC(C)(C)C)ccc1,508.25002,[M-H]-,20.0,val,Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1 +496517,Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cc(S(=O)(=O)NC(C)(C)C)ccc1,508.25002,[M-H]-,60.0,val,Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1 +496518,Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cc(S(=O)(=O)NC(C)(C)C)ccc1,508.25002,[M-H]-,20.0,val,Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1 +496519,Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cc(S(=O)(=O)NC(C)(C)C)ccc1,508.25002,[M-H]-,60.0,val,Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1 +496520,Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cc(S(=O)(=O)NC(C)(C)C)ccc1,554.2555,[M+FA]-,30.0,val,Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1 +496521,Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cc(S(=O)(=O)NC(C)(C)C)ccc1,554.2555,[M+FA]-,30.0,val,Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1 +496522,Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cc(S(=O)(=O)NC(C)(C)C)ccc1,510.26457,[M+H]+,20.0,val,Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1 +496523,Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cc(S(=O)(=O)NC(C)(C)C)ccc1,510.26457,[M+H]+,20.0,val,Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1 +496524,Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cc(S(=O)(=O)NC(C)(C)C)ccc1,510.26457,[M+H]+,60.0,val,Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1 +496525,Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cc(S(=O)(=O)NC(C)(C)C)ccc1,510.26457,[M+H]+,20.0,val,Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1 +496526,Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cc(S(=O)(=O)NC(C)(C)C)ccc1,510.26457,[M+H]+,45.0,val,Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1 +496527,C=C1CCC2C(C)(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(O)CCC2(C)C1C(=O)CC1=CCOC1=O,555.2447,[M+FA]-,20.0,val,C=C1CCC2C(C)(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(O)CCC2(C)C1C(=O)CC1=CCOC1=O +496528,C=C1CCC2C(C)(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(O)CCC2(C)C1C(=O)CC1=CCOC1=O,555.2447,[M+FA]-,20.0,val,C=C1CCC2C(C)(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(O)CCC2(C)C1C(=O)CC1=CCOC1=O +496529,C=C1CCC2C(C)(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(O)CCC2(C)C1C(=O)CC1=CCOC1=O,555.2447,[M+FA]-,60.0,val,C=C1CCC2C(C)(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(O)CCC2(C)C1C(=O)CC1=CCOC1=O +496530,C=C1CCC2C(C)(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(O)CCC2(C)C1C(=O)CC1=CCOC1=O,555.2447,[M+FA]-,15.0,val,C=C1CCC2C(C)(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(O)CCC2(C)C1C(=O)CC1=CCOC1=O +496531,C=C1CCC2C(C)(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(O)CCC2(C)C1C(=O)CC1=CCOC1=O,555.2447,[M+FA]-,20.0,val,C=C1CCC2C(C)(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(O)CCC2(C)C1C(=O)CC1=CCOC1=O +496532,C=C1CC[C@H]2[C@@](C)(CCC(OC3OC(CO)C(O)C(O)C3O)[C@@]2(C)CO)C1C(=O)CC1=CCOC1=O,555.2447,[M+FA]-,20.0,val,C=C1CC[C@H]2[C@@](C)(CCC(OC3OC(CO)C(O)C(O)C3O)[C@@]2(C)CO)C1C(=O)CC1=CCOC1=O +496533,C=C1CC[C@H]2[C@@](C)(CCC(OC3OC(CO)C(O)C(O)C3O)[C@@]2(C)CO)C1C(=O)CC1=CCOC1=O,555.2447,[M+FA]-,20.0,val,C=C1CC[C@H]2[C@@](C)(CCC(OC3OC(CO)C(O)C(O)C3O)[C@@]2(C)CO)C1C(=O)CC1=CCOC1=O +496534,C=C1CC[C@H]2[C@@](C)(CCC(OC3OC(CO)C(O)C(O)C3O)[C@@]2(C)CO)C1C(=O)CC1=CCOC1=O,555.2447,[M+FA]-,60.0,val,C=C1CC[C@H]2[C@@](C)(CCC(OC3OC(CO)C(O)C(O)C3O)[C@@]2(C)CO)C1C(=O)CC1=CCOC1=O +496535,C=C1CC[C@H]2[C@@](C)(CCC(OC3OC(CO)C(O)C(O)C3O)[C@@]2(C)CO)C1C(=O)CC1=CCOC1=O,555.2447,[M+FA]-,15.0,val,C=C1CC[C@H]2[C@@](C)(CCC(OC3OC(CO)C(O)C(O)C3O)[C@@]2(C)CO)C1C(=O)CC1=CCOC1=O +496536,C=C1CC[C@H]2[C@@](C)(CCC(OC3OC(CO)C(O)C(O)C3O)[C@@]2(C)CO)C1C(=O)CC1=CCOC1=O,555.2447,[M+FA]-,20.0,val,C=C1CC[C@H]2[C@@](C)(CCC(OC3OC(CO)C(O)C(O)C3O)[C@@]2(C)CO)C1C(=O)CC1=CCOC1=O +496537,C=C1CC[C@H]2[C@@](C)(CCC(OC3OC(CO)C(O)C(O)C3O)[C@@]2(C)CO)C1C(=O)CC1=CCOC1=O,528.28032,[M+NH4]+,20.0,val,C=C1CC[C@H]2[C@@](C)(CCC(OC3OC(CO)C(O)C(O)C3O)[C@@]2(C)CO)C1C(=O)CC1=CCOC1=O +496538,C=C1CC[C@H]2[C@@](C)(CCC(OC3OC(CO)C(O)C(O)C3O)[C@@]2(C)CO)C1C(=O)CC1=CCOC1=O,528.28032,[M+NH4]+,20.0,val,C=C1CC[C@H]2[C@@](C)(CCC(OC3OC(CO)C(O)C(O)C3O)[C@@]2(C)CO)C1C(=O)CC1=CCOC1=O +496539,C=C1CC[C@H]2[C@@](C)(CCC(OC3OC(CO)C(O)C(O)C3O)[C@@]2(C)CO)C1C(=O)CC1=CCOC1=O,528.28032,[M+NH4]+,60.0,val,C=C1CC[C@H]2[C@@](C)(CCC(OC3OC(CO)C(O)C(O)C3O)[C@@]2(C)CO)C1C(=O)CC1=CCOC1=O +496540,C=C1CC[C@H]2[C@@](C)(CCC(OC3OC(CO)C(O)C(O)C3O)[C@@]2(C)CO)C1C(=O)CC1=CCOC1=O,528.28032,[M+NH4]+,15.0,val,C=C1CC[C@H]2[C@@](C)(CCC(OC3OC(CO)C(O)C(O)C3O)[C@@]2(C)CO)C1C(=O)CC1=CCOC1=O +496541,C=C1CC[C@H]2[C@@](C)(CCC(OC3OC(CO)C(O)C(O)C3O)[C@@]2(C)CO)C1C(=O)CC1=CCOC1=O,528.28032,[M+NH4]+,20.0,val,C=C1CC[C@H]2[C@@](C)(CCC(OC3OC(CO)C(O)C(O)C3O)[C@@]2(C)CO)C1C(=O)CC1=CCOC1=O +496542,C/C(=C\C(=O)OCCCCCCCCC(=O)O)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O,499.29126,[M-H]-,20.0,val,C/C(=C\C(=O)OCCCCCCCCC(=O)O)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O +496543,C/C(=C\C(=O)OCCCCCCCCC(=O)O)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O,499.29126,[M-H]-,20.0,val,C/C(=C\C(=O)OCCCCCCCCC(=O)O)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O +496544,C/C(=C\C(=O)OCCCCCCCCC(=O)O)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O,499.29126,[M-H]-,60.0,val,C/C(=C\C(=O)OCCCCCCCCC(=O)O)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O +496545,C/C(=C\C(=O)OCCCCCCCCC(=O)O)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O,499.29126,[M-H]-,30.0,val,C/C(=C\C(=O)OCCCCCCCCC(=O)O)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O +496546,C/C(=C\C(=O)OCCCCCCCCC(=O)O)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O,499.29126,[M-H]-,20.0,val,C/C(=C\C(=O)OCCCCCCCCC(=O)O)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O +496547,C/C(=C\C(=O)OCCCCCCCCC(=O)O)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O,499.29126,[M-H]-,60.0,val,C/C(=C\C(=O)OCCCCCCCCC(=O)O)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O +496548,C/C(=C\C(=O)OCCCCCCCCC(=O)O)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O,499.29126,[M-H]-,30.0,val,C/C(=C\C(=O)OCCCCCCCCC(=O)O)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O +496549,C/C(=C\C(=O)OCCCCCCCCC(=O)O)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O,499.29126,[M-H]-,20.0,val,C/C(=C\C(=O)OCCCCCCCCC(=O)O)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O +496550,C/C(=C\C(=O)OCCCCCCCCC(=O)O)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O,499.29126,[M-H]-,20.0,val,C/C(=C\C(=O)OCCCCCCCCC(=O)O)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O +496551,C/C(=C\C(=O)OCCCCCCCCC(=O)O)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O,499.29126,[M-H]-,20.0,val,C/C(=C\C(=O)OCCCCCCCCC(=O)O)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O +496552,C/C(=C\C(=O)OCCCCCCCCC(=O)O)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O,499.29126,[M-H]-,60.0,val,C/C(=C\C(=O)OCCCCCCCCC(=O)O)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O +496553,C/C(=C\C(=O)OCCCCCCCCC(=O)O)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O,499.29126,[M-H]-,30.0,val,C/C(=C\C(=O)OCCCCCCCCC(=O)O)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O +496554,C/C(=C\C(=O)OCCCCCCCCC(=O)O)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O,499.29126,[M-H]-,20.0,val,C/C(=C\C(=O)OCCCCCCCCC(=O)O)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O +496555,C/C(=C\C(=O)OCCCCCCCCC(=O)O)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O,499.29126,[M-H]-,60.0,val,C/C(=C\C(=O)OCCCCCCCCC(=O)O)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O +496556,C/C(=C\C(=O)OCCCCCCCCC(=O)O)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O,499.29126,[M-H]-,30.0,val,C/C(=C\C(=O)OCCCCCCCCC(=O)O)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O +496557,C/C(=C\C(=O)OCCCCCCCCC(=O)O)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O,499.29126,[M-H]-,20.0,val,C/C(=C\C(=O)OCCCCCCCCC(=O)O)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O +496558,C/C(=C\C(=O)OCCCCCCCCC(=O)O)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O,535.26793,[M+Cl]-,20.0,val,C/C(=C\C(=O)OCCCCCCCCC(=O)O)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O +496559,C/C(=C\C(=O)OCCCCCCCCC(=O)O)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O,535.26793,[M+Cl]-,20.0,val,C/C(=C\C(=O)OCCCCCCCCC(=O)O)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O +496560,C/C(=C\C(=O)OCCCCCCCCC(=O)O)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O,535.26793,[M+Cl]-,60.0,val,C/C(=C\C(=O)OCCCCCCCCC(=O)O)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O +496561,C/C(=C\C(=O)OCCCCCCCCC(=O)O)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O,535.26793,[M+Cl]-,15.0,val,C/C(=C\C(=O)OCCCCCCCCC(=O)O)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O +496562,C/C(=C\C(=O)OCCCCCCCCC(=O)O)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O,535.26793,[M+Cl]-,20.0,val,C/C(=C\C(=O)OCCCCCCCCC(=O)O)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O +496563,C/C(=C\C(=O)OCCCCCCCCC(=O)O)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O,501.30581,[M+H]+,20.0,val,C/C(=C\C(=O)OCCCCCCCCC(=O)O)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O +496564,C/C(=C\C(=O)OCCCCCCCCC(=O)O)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O,501.30581,[M+H]+,20.0,val,C/C(=C\C(=O)OCCCCCCCCC(=O)O)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O +496565,C/C(=C\C(=O)OCCCCCCCCC(=O)O)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O,501.30581,[M+H]+,30.0,val,C/C(=C\C(=O)OCCCCCCCCC(=O)O)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O +496566,C/C(=C\C(=O)OCCCCCCCCC(=O)O)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O,501.30581,[M+H]+,60.0,val,C/C(=C\C(=O)OCCCCCCCCC(=O)O)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O +496567,C/C(=C\C(=O)OCCCCCCCCC(=O)O)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O,501.30581,[M+H]+,15.0,val,C/C(=C\C(=O)OCCCCCCCCC(=O)O)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O +496568,C/C(=C\C(=O)OCCCCCCCCC(=O)O)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O,501.30581,[M+H]+,20.0,val,C/C(=C\C(=O)OCCCCCCCCC(=O)O)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O +496569,C/C(=C\C(=O)OCCCCCCCCC(=O)O)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O,501.30581,[M+H]+,60.0,val,C/C(=C\C(=O)OCCCCCCCCC(=O)O)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O +496570,C/C(=C\C(=O)OCCCCCCCCC(=O)O)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O,501.30581,[M+H]+,20.0,val,C/C(=C\C(=O)OCCCCCCCCC(=O)O)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O +496571,C/C(=C\C(=O)OCCCCCCCCC(=O)O)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O,518.33236,[M+NH4]+,20.0,val,C/C(=C\C(=O)OCCCCCCCCC(=O)O)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O +496572,C/C(=C\C(=O)OCCCCCCCCC(=O)O)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O,518.33236,[M+NH4]+,20.0,val,C/C(=C\C(=O)OCCCCCCCCC(=O)O)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O +496573,C/C(=C\C(=O)OCCCCCCCCC(=O)O)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O,518.33236,[M+NH4]+,60.0,val,C/C(=C\C(=O)OCCCCCCCCC(=O)O)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O +496574,C/C(=C\C(=O)OCCCCCCCCC(=O)O)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O,518.33236,[M+NH4]+,15.0,val,C/C(=C\C(=O)OCCCCCCCCC(=O)O)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O +496575,C/C(=C\C(=O)OCCCCCCCCC(=O)O)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O,518.33236,[M+NH4]+,20.0,val,C/C(=C\C(=O)OCCCCCCCCC(=O)O)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O +496576,CC(O)C(CCCCCCCCCCCCCCCCC(=O)O)OC1OC(CO)C(O)C(O)C1O,505.33821,[M-H]-,20.0,val,CC(O)C(CCCCCCCCCCCCCCCCC(=O)O)OC1OC(CO)C(O)C(O)C1O +496577,CC(O)C(CCCCCCCCCCCCCCCCC(=O)O)OC1OC(CO)C(O)C(O)C1O,505.33821,[M-H]-,20.0,val,CC(O)C(CCCCCCCCCCCCCCCCC(=O)O)OC1OC(CO)C(O)C(O)C1O +496578,CC(O)C(CCCCCCCCCCCCCCCCC(=O)O)OC1OC(CO)C(O)C(O)C1O,505.33821,[M-H]-,60.0,val,CC(O)C(CCCCCCCCCCCCCCCCC(=O)O)OC1OC(CO)C(O)C(O)C1O +496579,CC(O)C(CCCCCCCCCCCCCCCCC(=O)O)OC1OC(CO)C(O)C(O)C1O,505.33821,[M-H]-,45.0,val,CC(O)C(CCCCCCCCCCCCCCCCC(=O)O)OC1OC(CO)C(O)C(O)C1O +496580,CC(O)C(CCCCCCCCCCCCCCCCC(=O)O)OC1OC(CO)C(O)C(O)C1O,505.33821,[M-H]-,60.0,val,CC(O)C(CCCCCCCCCCCCCCCCC(=O)O)OC1OC(CO)C(O)C(O)C1O +496581,CC(O)C(CCCCCCCCCCCCCCCCC(=O)O)OC1OC(CO)C(O)C(O)C1O,505.33821,[M-H]-,45.0,val,CC(O)C(CCCCCCCCCCCCCCCCC(=O)O)OC1OC(CO)C(O)C(O)C1O +496582,CC(O)C(CCCCCCCCCCCCCCCCC(=O)O)OC1OC(CO)C(O)C(O)C1O,507.35276,[M+H]+,20.0,val,CC(O)C(CCCCCCCCCCCCCCCCC(=O)O)OC1OC(CO)C(O)C(O)C1O +496583,CC(O)C(CCCCCCCCCCCCCCCCC(=O)O)OC1OC(CO)C(O)C(O)C1O,507.35276,[M+H]+,20.0,val,CC(O)C(CCCCCCCCCCCCCCCCC(=O)O)OC1OC(CO)C(O)C(O)C1O +496584,CC(O)C(CCCCCCCCCCCCCCCCC(=O)O)OC1OC(CO)C(O)C(O)C1O,507.35276,[M+H]+,60.0,val,CC(O)C(CCCCCCCCCCCCCCCCC(=O)O)OC1OC(CO)C(O)C(O)C1O +496585,CC(O)C(CCCCCCCCCCCCCCCCC(=O)O)OC1OC(CO)C(O)C(O)C1O,507.35276,[M+H]+,15.0,val,CC(O)C(CCCCCCCCCCCCCCCCC(=O)O)OC1OC(CO)C(O)C(O)C1O +496586,CC(O)C(CCCCCCCCCCCCCCCCC(=O)O)OC1OC(CO)C(O)C(O)C1O,507.35276,[M+H]+,20.0,val,CC(O)C(CCCCCCCCCCCCCCCCC(=O)O)OC1OC(CO)C(O)C(O)C1O +496587,CC(O)C(CCCCCCCCCCCCCCCCC(=O)O)OC1OC(CO)C(O)C(O)C1O,507.35276,[M+H]+,60.0,val,CC(O)C(CCCCCCCCCCCCCCCCC(=O)O)OC1OC(CO)C(O)C(O)C1O +496588,CC(O)C(CCCCCCCCCCCCCCCCC(=O)O)OC1OC(CO)C(O)C(O)C1O,507.35276,[M+H]+,20.0,val,CC(O)C(CCCCCCCCCCCCCCCCC(=O)O)OC1OC(CO)C(O)C(O)C1O +496589,CC(O)C(CCCCCCCCCCCCCCCCC(=O)O)OC1OC(CO)C(O)C(O)C1O,524.37931,[M+NH4]+,20.0,val,CC(O)C(CCCCCCCCCCCCCCCCC(=O)O)OC1OC(CO)C(O)C(O)C1O +496590,CC(O)C(CCCCCCCCCCCCCCCCC(=O)O)OC1OC(CO)C(O)C(O)C1O,524.37931,[M+NH4]+,20.0,val,CC(O)C(CCCCCCCCCCCCCCCCC(=O)O)OC1OC(CO)C(O)C(O)C1O +496591,CC(O)C(CCCCCCCCCCCCCCCCC(=O)O)OC1OC(CO)C(O)C(O)C1O,524.37931,[M+NH4]+,60.0,val,CC(O)C(CCCCCCCCCCCCCCCCC(=O)O)OC1OC(CO)C(O)C(O)C1O +496592,CC(O)C(CCCCCCCCCCCCCCCCC(=O)O)OC1OC(CO)C(O)C(O)C1O,524.37931,[M+NH4]+,15.0,val,CC(O)C(CCCCCCCCCCCCCCCCC(=O)O)OC1OC(CO)C(O)C(O)C1O +496593,CC(O)C(CCCCCCCCCCCCCCCCC(=O)O)OC1OC(CO)C(O)C(O)C1O,524.37931,[M+NH4]+,20.0,val,CC(O)C(CCCCCCCCCCCCCCCCC(=O)O)OC1OC(CO)C(O)C(O)C1O +496594,CC(O)C(CCCCCCCCCCCCCCCCC(=O)O)OC1OC(CO)C(O)C(O)C1O,524.37931,[M+NH4]+,60.0,val,CC(O)C(CCCCCCCCCCCCCCCCC(=O)O)OC1OC(CO)C(O)C(O)C1O +496595,CC(O)C(CCCCCCCCCCCCCCCCC(=O)O)OC1OC(CO)C(O)C(O)C1O,524.37931,[M+NH4]+,15.0,val,CC(O)C(CCCCCCCCCCCCCCCCC(=O)O)OC1OC(CO)C(O)C(O)C1O +496596,CC(O)C(CCCCCCCCCCCCCCCCC(=O)O)OC1OC(CO)C(O)C(O)C1O,524.37931,[M+NH4]+,20.0,val,CC(O)C(CCCCCCCCCCCCCCCCC(=O)O)OC1OC(CO)C(O)C(O)C1O +496597,COC(=O)c1cc(NC(=O)c2c(-c3ccccc3)c(-c3ccccc3)n[nH]c2=O)c(C(=O)OC)cc1,482.13576,[M-H]-,20.0,val,COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2c(-c3ccccc3)c(-c3ccccc3)n[nH]c2=O)c1 +496598,COC(=O)c1cc(NC(=O)c2c(-c3ccccc3)c(-c3ccccc3)n[nH]c2=O)c(C(=O)OC)cc1,482.13576,[M-H]-,20.0,val,COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2c(-c3ccccc3)c(-c3ccccc3)n[nH]c2=O)c1 +496599,COC(=O)c1cc(NC(=O)c2c(-c3ccccc3)c(-c3ccccc3)n[nH]c2=O)c(C(=O)OC)cc1,482.13576,[M-H]-,60.0,val,COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2c(-c3ccccc3)c(-c3ccccc3)n[nH]c2=O)c1 +496600,COC(=O)c1cc(NC(=O)c2c(-c3ccccc3)c(-c3ccccc3)n[nH]c2=O)c(C(=O)OC)cc1,482.13576,[M-H]-,30.0,val,COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2c(-c3ccccc3)c(-c3ccccc3)n[nH]c2=O)c1 +496601,COC(=O)c1cc(NC(=O)c2c(-c3ccccc3)c(-c3ccccc3)n[nH]c2=O)c(C(=O)OC)cc1,482.13576,[M-H]-,20.0,val,COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2c(-c3ccccc3)c(-c3ccccc3)n[nH]c2=O)c1 +496602,COC(=O)c1cc(NC(=O)c2c(-c3ccccc3)c(-c3ccccc3)n[nH]c2=O)c(C(=O)OC)cc1,484.15031,[M+H]+,20.0,val,COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2c(-c3ccccc3)c(-c3ccccc3)n[nH]c2=O)c1 +496603,COC(=O)c1cc(NC(=O)c2c(-c3ccccc3)c(-c3ccccc3)n[nH]c2=O)c(C(=O)OC)cc1,484.15031,[M+H]+,20.0,val,COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2c(-c3ccccc3)c(-c3ccccc3)n[nH]c2=O)c1 +496604,COC(=O)c1cc(NC(=O)c2c(-c3ccccc3)c(-c3ccccc3)n[nH]c2=O)c(C(=O)OC)cc1,484.15031,[M+H]+,60.0,val,COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2c(-c3ccccc3)c(-c3ccccc3)n[nH]c2=O)c1 +496605,COC(=O)c1cc(NC(=O)c2c(-c3ccccc3)c(-c3ccccc3)n[nH]c2=O)c(C(=O)OC)cc1,484.15031,[M+H]+,30.0,val,COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2c(-c3ccccc3)c(-c3ccccc3)n[nH]c2=O)c1 +496606,COC(=O)c1cc(NC(=O)c2c(-c3ccccc3)c(-c3ccccc3)n[nH]c2=O)c(C(=O)OC)cc1,484.15031,[M+H]+,20.0,val,COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2c(-c3ccccc3)c(-c3ccccc3)n[nH]c2=O)c1 +496607,O=C(Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2oc3ccccc3c21)NCc1ccccc1,528.14124,[M+FA]-,20.0,val,O=C(Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2oc3ccccc3c21)NCc1ccccc1 +496608,O=C(Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2oc3ccccc3c21)NCc1ccccc1,528.14124,[M+FA]-,20.0,val,O=C(Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2oc3ccccc3c21)NCc1ccccc1 +496609,O=C(Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2oc3ccccc3c21)NCc1ccccc1,528.14124,[M+FA]-,60.0,val,O=C(Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2oc3ccccc3c21)NCc1ccccc1 +496610,O=C(Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2oc3ccccc3c21)NCc1ccccc1,528.14124,[M+FA]-,15.0,val,O=C(Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2oc3ccccc3c21)NCc1ccccc1 +496611,O=C(Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2oc3ccccc3c21)NCc1ccccc1,528.14124,[M+FA]-,20.0,val,O=C(Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2oc3ccccc3c21)NCc1ccccc1 +496612,O=C(Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2oc3ccccc3c21)NCc1ccccc1,484.15031,[M+H]+,20.0,val,O=C(Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2oc3ccccc3c21)NCc1ccccc1 +496613,O=C(Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2oc3ccccc3c21)NCc1ccccc1,484.15031,[M+H]+,20.0,val,O=C(Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2oc3ccccc3c21)NCc1ccccc1 +496614,O=C(Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2oc3ccccc3c21)NCc1ccccc1,484.15031,[M+H]+,60.0,val,O=C(Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2oc3ccccc3c21)NCc1ccccc1 +496615,O=C(Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2oc3ccccc3c21)NCc1ccccc1,484.15031,[M+H]+,15.0,val,O=C(Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2oc3ccccc3c21)NCc1ccccc1 +496616,O=C(Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2oc3ccccc3c21)NCc1ccccc1,484.15031,[M+H]+,20.0,val,O=C(Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2oc3ccccc3c21)NCc1ccccc1 +496617,COc1ccc(S(=O)(=O)Nc2cc(-c3c(O)ccc4ccccc34)c(O)c3ccccc23)cc1,470.10677,[M-H]-,20.0,val,COc1ccc(S(=O)(=O)Nc2cc(-c3c(O)ccc4ccccc34)c(O)c3ccccc23)cc1 +496618,COc1ccc(S(=O)(=O)Nc2cc(-c3c(O)ccc4ccccc34)c(O)c3ccccc23)cc1,470.10677,[M-H]-,20.0,val,COc1ccc(S(=O)(=O)Nc2cc(-c3c(O)ccc4ccccc34)c(O)c3ccccc23)cc1 +496619,COc1ccc(S(=O)(=O)Nc2cc(-c3c(O)ccc4ccccc34)c(O)c3ccccc23)cc1,470.10677,[M-H]-,60.0,val,COc1ccc(S(=O)(=O)Nc2cc(-c3c(O)ccc4ccccc34)c(O)c3ccccc23)cc1 +496620,COc1ccc(S(=O)(=O)Nc2cc(-c3c(O)ccc4ccccc34)c(O)c3ccccc23)cc1,470.10677,[M-H]-,15.0,val,COc1ccc(S(=O)(=O)Nc2cc(-c3c(O)ccc4ccccc34)c(O)c3ccccc23)cc1 +496621,COc1ccc(S(=O)(=O)Nc2cc(-c3c(O)ccc4ccccc34)c(O)c3ccccc23)cc1,470.10677,[M-H]-,20.0,val,COc1ccc(S(=O)(=O)Nc2cc(-c3c(O)ccc4ccccc34)c(O)c3ccccc23)cc1 +496622,COc1c(OC)cc(CCN2C(=O)c3c(c(-c4ccccc4O)n[nH]3)C2c2ccccc2F)cc1,472.16781,[M-H]-,20.0,val,COc1ccc(CCN2C(=O)c3[nH]nc(-c4ccccc4O)c3C2c2ccccc2F)cc1OC +496623,COc1c(OC)cc(CCN2C(=O)c3c(c(-c4ccccc4O)n[nH]3)C2c2ccccc2F)cc1,472.16781,[M-H]-,20.0,val,COc1ccc(CCN2C(=O)c3[nH]nc(-c4ccccc4O)c3C2c2ccccc2F)cc1OC +496624,COc1c(OC)cc(CCN2C(=O)c3c(c(-c4ccccc4O)n[nH]3)C2c2ccccc2F)cc1,472.16781,[M-H]-,60.0,val,COc1ccc(CCN2C(=O)c3[nH]nc(-c4ccccc4O)c3C2c2ccccc2F)cc1OC +496625,COc1c(OC)cc(CCN2C(=O)c3c(c(-c4ccccc4O)n[nH]3)C2c2ccccc2F)cc1,472.16781,[M-H]-,20.0,val,COc1ccc(CCN2C(=O)c3[nH]nc(-c4ccccc4O)c3C2c2ccccc2F)cc1OC +496626,COc1c(OC)cc(CCN2C(=O)c3c(c(-c4ccccc4O)n[nH]3)C2c2ccccc2F)cc1,472.16781,[M-H]-,45.0,val,COc1ccc(CCN2C(=O)c3[nH]nc(-c4ccccc4O)c3C2c2ccccc2F)cc1OC +496627,COc1c(OC)cc(CCN2C(=O)c3c(c(-c4ccccc4O)n[nH]3)C2c2ccccc2F)cc1,474.18236,[M+H]+,20.0,val,COc1ccc(CCN2C(=O)c3[nH]nc(-c4ccccc4O)c3C2c2ccccc2F)cc1OC +496628,COc1c(OC)cc(CCN2C(=O)c3c(c(-c4ccccc4O)n[nH]3)C2c2ccccc2F)cc1,474.18236,[M+H]+,20.0,val,COc1ccc(CCN2C(=O)c3[nH]nc(-c4ccccc4O)c3C2c2ccccc2F)cc1OC +496629,COc1c(OC)cc(CCN2C(=O)c3c(c(-c4ccccc4O)n[nH]3)C2c2ccccc2F)cc1,474.18236,[M+H]+,60.0,val,COc1ccc(CCN2C(=O)c3[nH]nc(-c4ccccc4O)c3C2c2ccccc2F)cc1OC +496630,COc1c(OC)cc(CCN2C(=O)c3c(c(-c4ccccc4O)n[nH]3)C2c2ccccc2F)cc1,474.18236,[M+H]+,30.0,val,COc1ccc(CCN2C(=O)c3[nH]nc(-c4ccccc4O)c3C2c2ccccc2F)cc1OC +496631,COc1c(OC)cc(CCN2C(=O)c3c(c(-c4ccccc4O)n[nH]3)C2c2ccccc2F)cc1,474.18236,[M+H]+,20.0,val,COc1ccc(CCN2C(=O)c3[nH]nc(-c4ccccc4O)c3C2c2ccccc2F)cc1OC +496632,Cc1cc(O)cc(C)c1C=C1C(=O)N(Cc2ccccc2)C(=O)N(Cc2ccccc2)C1=O,439.16633,[M-H]-,20.0,val,Cc1cc(O)cc(C)c1C=C1C(=O)N(Cc2ccccc2)C(=O)N(Cc2ccccc2)C1=O +496633,Cc1cc(O)cc(C)c1C=C1C(=O)N(Cc2ccccc2)C(=O)N(Cc2ccccc2)C1=O,439.16633,[M-H]-,20.0,val,Cc1cc(O)cc(C)c1C=C1C(=O)N(Cc2ccccc2)C(=O)N(Cc2ccccc2)C1=O +496634,Cc1cc(O)cc(C)c1C=C1C(=O)N(Cc2ccccc2)C(=O)N(Cc2ccccc2)C1=O,439.16633,[M-H]-,60.0,val,Cc1cc(O)cc(C)c1C=C1C(=O)N(Cc2ccccc2)C(=O)N(Cc2ccccc2)C1=O +496635,Cc1cc(O)cc(C)c1C=C1C(=O)N(Cc2ccccc2)C(=O)N(Cc2ccccc2)C1=O,439.16633,[M-H]-,20.0,val,Cc1cc(O)cc(C)c1C=C1C(=O)N(Cc2ccccc2)C(=O)N(Cc2ccccc2)C1=O +496636,Cc1cc(O)cc(C)c1C=C1C(=O)N(Cc2ccccc2)C(=O)N(Cc2ccccc2)C1=O,439.16633,[M-H]-,60.0,val,Cc1cc(O)cc(C)c1C=C1C(=O)N(Cc2ccccc2)C(=O)N(Cc2ccccc2)C1=O +496637,COc1ccc(-c2nc(CN3C(=O)C(O)(c4ccc(C)cc4)c4ccccc43)c(C)o2)cc1,423.17032,[M+H-H2O]+,20.0,val,COc1ccc(-c2nc(CN3C(=O)C(O)(c4ccc(C)cc4)c4ccccc43)c(C)o2)cc1 +496638,COc1ccc(-c2nc(CN3C(=O)C(O)(c4ccc(C)cc4)c4ccccc43)c(C)o2)cc1,423.17032,[M+H-H2O]+,20.0,val,COc1ccc(-c2nc(CN3C(=O)C(O)(c4ccc(C)cc4)c4ccccc43)c(C)o2)cc1 +496639,COc1ccc(-c2nc(CN3C(=O)C(O)(c4ccc(C)cc4)c4ccccc43)c(C)o2)cc1,423.17032,[M+H-H2O]+,60.0,val,COc1ccc(-c2nc(CN3C(=O)C(O)(c4ccc(C)cc4)c4ccccc43)c(C)o2)cc1 +496640,COc1ccc(-c2nc(CN3C(=O)C(O)(c4ccc(C)cc4)c4ccccc43)c(C)o2)cc1,423.17032,[M+H-H2O]+,30.0,val,COc1ccc(-c2nc(CN3C(=O)C(O)(c4ccc(C)cc4)c4ccccc43)c(C)o2)cc1 +496641,COc1ccc(-c2nc(CN3C(=O)C(O)(c4ccc(C)cc4)c4ccccc43)c(C)o2)cc1,423.17032,[M+H-H2O]+,20.0,val,COc1ccc(-c2nc(CN3C(=O)C(O)(c4ccc(C)cc4)c4ccccc43)c(C)o2)cc1 +496642,COc1ccc(-c2nc(CN3C(=O)C(O)(c4ccc(C)cc4)c4ccccc43)c(C)o2)cc1,423.17032,[M+H-H2O]+,30.0,val,COc1ccc(-c2nc(CN3C(=O)C(O)(c4ccc(C)cc4)c4ccccc43)c(C)o2)cc1 +496643,COc1ccc(-c2nc(CN3C(=O)C(O)(c4ccc(C)cc4)c4ccccc43)c(C)o2)cc1,423.17032,[M+H-H2O]+,60.0,val,COc1ccc(-c2nc(CN3C(=O)C(O)(c4ccc(C)cc4)c4ccccc43)c(C)o2)cc1 +496644,COc1ccc(-c2nc(CN3C(=O)C(O)(c4ccc(C)cc4)c4ccccc43)c(C)o2)cc1,423.17032,[M+H-H2O]+,20.0,val,COc1ccc(-c2nc(CN3C(=O)C(O)(c4ccc(C)cc4)c4ccccc43)c(C)o2)cc1 +496645,COc1ccc(-c2nc(CN3C(=O)C(O)(c4ccc(C)cc4)c4ccccc43)c(C)o2)cc1,441.18088,[M+H]+,20.0,val,COc1ccc(-c2nc(CN3C(=O)C(O)(c4ccc(C)cc4)c4ccccc43)c(C)o2)cc1 +496646,COc1ccc(-c2nc(CN3C(=O)C(O)(c4ccc(C)cc4)c4ccccc43)c(C)o2)cc1,441.18088,[M+H]+,20.0,val,COc1ccc(-c2nc(CN3C(=O)C(O)(c4ccc(C)cc4)c4ccccc43)c(C)o2)cc1 +496647,COc1ccc(-c2nc(CN3C(=O)C(O)(c4ccc(C)cc4)c4ccccc43)c(C)o2)cc1,441.18088,[M+H]+,60.0,val,COc1ccc(-c2nc(CN3C(=O)C(O)(c4ccc(C)cc4)c4ccccc43)c(C)o2)cc1 +496648,COc1ccc(-c2nc(CN3C(=O)C(O)(c4ccc(C)cc4)c4ccccc43)c(C)o2)cc1,441.18088,[M+H]+,15.0,val,COc1ccc(-c2nc(CN3C(=O)C(O)(c4ccc(C)cc4)c4ccccc43)c(C)o2)cc1 +496649,COc1ccc(-c2nc(CN3C(=O)C(O)(c4ccc(C)cc4)c4ccccc43)c(C)o2)cc1,441.18088,[M+H]+,20.0,val,COc1ccc(-c2nc(CN3C(=O)C(O)(c4ccc(C)cc4)c4ccccc43)c(C)o2)cc1 +496650,COc1ccc(-c2nc(CN3C(=O)C(O)(c4ccc(C)cc4)c4ccccc43)c(C)o2)cc1,441.18088,[M+H]+,20.0,val,COc1ccc(-c2nc(CN3C(=O)C(O)(c4ccc(C)cc4)c4ccccc43)c(C)o2)cc1 +496651,COc1ccc(-c2nc(CN3C(=O)C(O)(c4ccc(C)cc4)c4ccccc43)c(C)o2)cc1,441.18088,[M+H]+,60.0,val,COc1ccc(-c2nc(CN3C(=O)C(O)(c4ccc(C)cc4)c4ccccc43)c(C)o2)cc1 +496652,COc1ccc(-c2nc(CN3C(=O)C(O)(c4ccc(C)cc4)c4ccccc43)c(C)o2)cc1,441.18088,[M+H]+,15.0,val,COc1ccc(-c2nc(CN3C(=O)C(O)(c4ccc(C)cc4)c4ccccc43)c(C)o2)cc1 +496653,O=[N+]([O-])c1ccc(COc2c(OCc3ccc([N+](=O)[O-])cc3)cc3OC4(C=Cc3c2)CCOCC4)cc1,549.15147,[M+FA]-,20.0,val,O=[N+]([O-])c1ccc(COc2cc3c(cc2OCc2ccc([N+](=O)[O-])cc2)OC2(C=C3)CCOCC2)cc1 +496654,O=[N+]([O-])c1ccc(COc2c(OCc3ccc([N+](=O)[O-])cc3)cc3OC4(C=Cc3c2)CCOCC4)cc1,549.15147,[M+FA]-,20.0,val,O=[N+]([O-])c1ccc(COc2cc3c(cc2OCc2ccc([N+](=O)[O-])cc2)OC2(C=C3)CCOCC2)cc1 +496655,O=[N+]([O-])c1ccc(COc2c(OCc3ccc([N+](=O)[O-])cc3)cc3OC4(C=Cc3c2)CCOCC4)cc1,549.15147,[M+FA]-,60.0,val,O=[N+]([O-])c1ccc(COc2cc3c(cc2OCc2ccc([N+](=O)[O-])cc2)OC2(C=C3)CCOCC2)cc1 +496656,O=[N+]([O-])c1ccc(COc2c(OCc3ccc([N+](=O)[O-])cc3)cc3OC4(C=Cc3c2)CCOCC4)cc1,549.15147,[M+FA]-,15.0,val,O=[N+]([O-])c1ccc(COc2cc3c(cc2OCc2ccc([N+](=O)[O-])cc2)OC2(C=C3)CCOCC2)cc1 +496657,O=[N+]([O-])c1ccc(COc2c(OCc3ccc([N+](=O)[O-])cc3)cc3OC4(C=Cc3c2)CCOCC4)cc1,549.15147,[M+FA]-,20.0,val,O=[N+]([O-])c1ccc(COc2cc3c(cc2OCc2ccc([N+](=O)[O-])cc2)OC2(C=C3)CCOCC2)cc1 +496658,CC(=O)N1CC(C(=O)N2c3ccccc3CCC2C(=O)Nc2ccccc2)Oc2ccccc21,454.17723,[M-H]-,20.0,val,CC(=O)N1CC(C(=O)N2c3ccccc3CCC2C(=O)Nc2ccccc2)Oc2ccccc21 +496659,CC(=O)N1CC(C(=O)N2c3ccccc3CCC2C(=O)Nc2ccccc2)Oc2ccccc21,454.17723,[M-H]-,20.0,val,CC(=O)N1CC(C(=O)N2c3ccccc3CCC2C(=O)Nc2ccccc2)Oc2ccccc21 +496660,CC(=O)N1CC(C(=O)N2c3ccccc3CCC2C(=O)Nc2ccccc2)Oc2ccccc21,454.17723,[M-H]-,60.0,val,CC(=O)N1CC(C(=O)N2c3ccccc3CCC2C(=O)Nc2ccccc2)Oc2ccccc21 +496661,CC(=O)N1CC(C(=O)N2c3ccccc3CCC2C(=O)Nc2ccccc2)Oc2ccccc21,454.17723,[M-H]-,15.0,val,CC(=O)N1CC(C(=O)N2c3ccccc3CCC2C(=O)Nc2ccccc2)Oc2ccccc21 +496662,CC(=O)N1CC(C(=O)N2c3ccccc3CCC2C(=O)Nc2ccccc2)Oc2ccccc21,454.17723,[M-H]-,20.0,val,CC(=O)N1CC(C(=O)N2c3ccccc3CCC2C(=O)Nc2ccccc2)Oc2ccccc21 +496663,CC(=O)N1CC(C(=O)N2c3ccccc3CCC2C(=O)Nc2ccccc2)Oc2ccccc21,454.17723,[M-H]-,60.0,val,CC(=O)N1CC(C(=O)N2c3ccccc3CCC2C(=O)Nc2ccccc2)Oc2ccccc21 +496664,CC(=O)N1CC(C(=O)N2c3ccccc3CCC2C(=O)Nc2ccccc2)Oc2ccccc21,454.17723,[M-H]-,15.0,val,CC(=O)N1CC(C(=O)N2c3ccccc3CCC2C(=O)Nc2ccccc2)Oc2ccccc21 +496665,CC(=O)N1CC(C(=O)N2c3ccccc3CCC2C(=O)Nc2ccccc2)Oc2ccccc21,454.17723,[M-H]-,20.0,val,CC(=O)N1CC(C(=O)N2c3ccccc3CCC2C(=O)Nc2ccccc2)Oc2ccccc21 +496666,CC(=O)N1CC(C(=O)N2c3ccccc3CCC2C(=O)Nc2ccccc2)Oc2ccccc21,490.15391,[M+Cl]-,20.0,val,CC(=O)N1CC(C(=O)N2c3ccccc3CCC2C(=O)Nc2ccccc2)Oc2ccccc21 +496667,CC(=O)N1CC(C(=O)N2c3ccccc3CCC2C(=O)Nc2ccccc2)Oc2ccccc21,490.15391,[M+Cl]-,20.0,val,CC(=O)N1CC(C(=O)N2c3ccccc3CCC2C(=O)Nc2ccccc2)Oc2ccccc21 +496668,CC(=O)N1CC(C(=O)N2c3ccccc3CCC2C(=O)Nc2ccccc2)Oc2ccccc21,490.15391,[M+Cl]-,60.0,val,CC(=O)N1CC(C(=O)N2c3ccccc3CCC2C(=O)Nc2ccccc2)Oc2ccccc21 +496669,CC(=O)N1CC(C(=O)N2c3ccccc3CCC2C(=O)Nc2ccccc2)Oc2ccccc21,490.15391,[M+Cl]-,15.0,val,CC(=O)N1CC(C(=O)N2c3ccccc3CCC2C(=O)Nc2ccccc2)Oc2ccccc21 +496670,CC(=O)N1CC(C(=O)N2c3ccccc3CCC2C(=O)Nc2ccccc2)Oc2ccccc21,490.15391,[M+Cl]-,20.0,val,CC(=O)N1CC(C(=O)N2c3ccccc3CCC2C(=O)Nc2ccccc2)Oc2ccccc21 +496671,CC(=O)N1CC(C(=O)N2c3ccccc3CCC2C(=O)Nc2ccccc2)Oc2ccccc21,500.18271,[M+FA]-,20.0,val,CC(=O)N1CC(C(=O)N2c3ccccc3CCC2C(=O)Nc2ccccc2)Oc2ccccc21 +496672,CC(=O)N1CC(C(=O)N2c3ccccc3CCC2C(=O)Nc2ccccc2)Oc2ccccc21,500.18271,[M+FA]-,20.0,val,CC(=O)N1CC(C(=O)N2c3ccccc3CCC2C(=O)Nc2ccccc2)Oc2ccccc21 +496673,CC(=O)N1CC(C(=O)N2c3ccccc3CCC2C(=O)Nc2ccccc2)Oc2ccccc21,500.18271,[M+FA]-,60.0,val,CC(=O)N1CC(C(=O)N2c3ccccc3CCC2C(=O)Nc2ccccc2)Oc2ccccc21 +496674,CC(=O)N1CC(C(=O)N2c3ccccc3CCC2C(=O)Nc2ccccc2)Oc2ccccc21,500.18271,[M+FA]-,15.0,val,CC(=O)N1CC(C(=O)N2c3ccccc3CCC2C(=O)Nc2ccccc2)Oc2ccccc21 +496675,CC(=O)N1CC(C(=O)N2c3ccccc3CCC2C(=O)Nc2ccccc2)Oc2ccccc21,500.18271,[M+FA]-,20.0,val,CC(=O)N1CC(C(=O)N2c3ccccc3CCC2C(=O)Nc2ccccc2)Oc2ccccc21 +496676,CC(=O)N1CC(C(=O)N2c3ccccc3CCC2C(=O)Nc2ccccc2)Oc2ccccc21,500.18271,[M+FA]-,60.0,val,CC(=O)N1CC(C(=O)N2c3ccccc3CCC2C(=O)Nc2ccccc2)Oc2ccccc21 +496677,CC(=O)N1CC(C(=O)N2c3ccccc3CCC2C(=O)Nc2ccccc2)Oc2ccccc21,500.18271,[M+FA]-,15.0,val,CC(=O)N1CC(C(=O)N2c3ccccc3CCC2C(=O)Nc2ccccc2)Oc2ccccc21 +496678,CC(=O)N1CC(C(=O)N2c3ccccc3CCC2C(=O)Nc2ccccc2)Oc2ccccc21,500.18271,[M+FA]-,20.0,val,CC(=O)N1CC(C(=O)N2c3ccccc3CCC2C(=O)Nc2ccccc2)Oc2ccccc21 +496679,CC(=O)N1CC(C(=O)N2c3ccccc3CCC2C(=O)Nc2ccccc2)Oc2ccccc21,456.19178,[M+H]+,20.0,val,CC(=O)N1CC(C(=O)N2c3ccccc3CCC2C(=O)Nc2ccccc2)Oc2ccccc21 +496680,CC(=O)N1CC(C(=O)N2c3ccccc3CCC2C(=O)Nc2ccccc2)Oc2ccccc21,456.19178,[M+H]+,20.0,val,CC(=O)N1CC(C(=O)N2c3ccccc3CCC2C(=O)Nc2ccccc2)Oc2ccccc21 +496681,CC(=O)N1CC(C(=O)N2c3ccccc3CCC2C(=O)Nc2ccccc2)Oc2ccccc21,456.19178,[M+H]+,60.0,val,CC(=O)N1CC(C(=O)N2c3ccccc3CCC2C(=O)Nc2ccccc2)Oc2ccccc21 +496682,CC(=O)N1CC(C(=O)N2c3ccccc3CCC2C(=O)Nc2ccccc2)Oc2ccccc21,456.19178,[M+H]+,15.0,val,CC(=O)N1CC(C(=O)N2c3ccccc3CCC2C(=O)Nc2ccccc2)Oc2ccccc21 +496683,CC(=O)N1CC(C(=O)N2c3ccccc3CCC2C(=O)Nc2ccccc2)Oc2ccccc21,456.19178,[M+H]+,20.0,val,CC(=O)N1CC(C(=O)N2c3ccccc3CCC2C(=O)Nc2ccccc2)Oc2ccccc21 +496684,Cc1c(CCN2CCC(=C(c3ccccc3)c3ccc(F)cc3)CC2)c(=O)n2ccsc2n1,460.18534,[M+H]+,20.0,val,Cc1nc2sccn2c(=O)c1CCN1CCC(=C(c2ccccc2)c2ccc(F)cc2)CC1 +496685,Cc1c(CCN2CCC(=C(c3ccccc3)c3ccc(F)cc3)CC2)c(=O)n2ccsc2n1,460.18534,[M+H]+,20.0,val,Cc1nc2sccn2c(=O)c1CCN1CCC(=C(c2ccccc2)c2ccc(F)cc2)CC1 +496686,Cc1c(CCN2CCC(=C(c3ccccc3)c3ccc(F)cc3)CC2)c(=O)n2ccsc2n1,460.18534,[M+H]+,60.0,val,Cc1nc2sccn2c(=O)c1CCN1CCC(=C(c2ccccc2)c2ccc(F)cc2)CC1 +496687,Cc1c(CCN2CCC(=C(c3ccccc3)c3ccc(F)cc3)CC2)c(=O)n2ccsc2n1,460.18534,[M+H]+,20.0,val,Cc1nc2sccn2c(=O)c1CCN1CCC(=C(c2ccccc2)c2ccc(F)cc2)CC1 +496688,Cc1c(CCN2CCC(=C(c3ccccc3)c3ccc(F)cc3)CC2)c(=O)n2ccsc2n1,460.18534,[M+H]+,45.0,val,Cc1nc2sccn2c(=O)c1CCN1CCC(=C(c2ccccc2)c2ccc(F)cc2)CC1 +496689,Cc1c(CCN2CCC(=C(c3ccccc3)c3ccc(F)cc3)CC2)c(=O)n2ccsc2n1,460.18534,[M+H]+,60.0,val,Cc1nc2sccn2c(=O)c1CCN1CCC(=C(c2ccccc2)c2ccc(F)cc2)CC1 +496690,Cc1c(CCN2CCC(=C(c3ccccc3)c3ccc(F)cc3)CC2)c(=O)n2ccsc2n1,460.18534,[M+H]+,20.0,val,Cc1nc2sccn2c(=O)c1CCN1CCC(=C(c2ccccc2)c2ccc(F)cc2)CC1 +496691,Cc1c(CCN2CCC(=C(c3ccccc3)c3ccc(F)cc3)CC2)c(=O)n2ccsc2n1,460.18534,[M+H]+,45.0,val,Cc1nc2sccn2c(=O)c1CCN1CCC(=C(c2ccccc2)c2ccc(F)cc2)CC1 +496692,COc1cccc(C(=O)Nc2cc(OC(=O)C3CC(=O)N(c4cc(C)cc(C)c4)C3)ccc2)c1,457.1769,[M-H]-,20.0,val,COc1cccc(C(=O)Nc2cccc(OC(=O)C3CC(=O)N(c4cc(C)cc(C)c4)C3)c2)c1 +496693,COc1cccc(C(=O)Nc2cc(OC(=O)C3CC(=O)N(c4cc(C)cc(C)c4)C3)ccc2)c1,457.1769,[M-H]-,20.0,val,COc1cccc(C(=O)Nc2cccc(OC(=O)C3CC(=O)N(c4cc(C)cc(C)c4)C3)c2)c1 +496694,COc1cccc(C(=O)Nc2cc(OC(=O)C3CC(=O)N(c4cc(C)cc(C)c4)C3)ccc2)c1,457.1769,[M-H]-,60.0,val,COc1cccc(C(=O)Nc2cccc(OC(=O)C3CC(=O)N(c4cc(C)cc(C)c4)C3)c2)c1 +496695,COc1cccc(C(=O)Nc2cc(OC(=O)C3CC(=O)N(c4cc(C)cc(C)c4)C3)ccc2)c1,457.1769,[M-H]-,30.0,val,COc1cccc(C(=O)Nc2cccc(OC(=O)C3CC(=O)N(c4cc(C)cc(C)c4)C3)c2)c1 +496696,COc1cccc(C(=O)Nc2cc(OC(=O)C3CC(=O)N(c4cc(C)cc(C)c4)C3)ccc2)c1,457.1769,[M-H]-,20.0,val,COc1cccc(C(=O)Nc2cccc(OC(=O)C3CC(=O)N(c4cc(C)cc(C)c4)C3)c2)c1 +496697,COc1cccc(C(=O)Nc2cc(OC(=O)C3CC(=O)N(c4cc(C)cc(C)c4)C3)ccc2)c1,457.1769,[M-H]-,60.0,val,COc1cccc(C(=O)Nc2cccc(OC(=O)C3CC(=O)N(c4cc(C)cc(C)c4)C3)c2)c1 +496698,COc1cccc(C(=O)Nc2cc(OC(=O)C3CC(=O)N(c4cc(C)cc(C)c4)C3)ccc2)c1,457.1769,[M-H]-,30.0,val,COc1cccc(C(=O)Nc2cccc(OC(=O)C3CC(=O)N(c4cc(C)cc(C)c4)C3)c2)c1 +496699,COc1cccc(C(=O)Nc2cc(OC(=O)C3CC(=O)N(c4cc(C)cc(C)c4)C3)ccc2)c1,457.1769,[M-H]-,20.0,val,COc1cccc(C(=O)Nc2cccc(OC(=O)C3CC(=O)N(c4cc(C)cc(C)c4)C3)c2)c1 +496700,COc1cccc(C(=O)Nc2cc(OC(=O)C3CC(=O)N(c4cc(C)cc(C)c4)C3)ccc2)c1,503.18237,[M+FA]-,20.0,val,COc1cccc(C(=O)Nc2cccc(OC(=O)C3CC(=O)N(c4cc(C)cc(C)c4)C3)c2)c1 +496701,COc1cccc(C(=O)Nc2cc(OC(=O)C3CC(=O)N(c4cc(C)cc(C)c4)C3)ccc2)c1,503.18237,[M+FA]-,20.0,val,COc1cccc(C(=O)Nc2cccc(OC(=O)C3CC(=O)N(c4cc(C)cc(C)c4)C3)c2)c1 +496702,COc1cccc(C(=O)Nc2cc(OC(=O)C3CC(=O)N(c4cc(C)cc(C)c4)C3)ccc2)c1,503.18237,[M+FA]-,60.0,val,COc1cccc(C(=O)Nc2cccc(OC(=O)C3CC(=O)N(c4cc(C)cc(C)c4)C3)c2)c1 +496703,COc1cccc(C(=O)Nc2cc(OC(=O)C3CC(=O)N(c4cc(C)cc(C)c4)C3)ccc2)c1,503.18237,[M+FA]-,15.0,val,COc1cccc(C(=O)Nc2cccc(OC(=O)C3CC(=O)N(c4cc(C)cc(C)c4)C3)c2)c1 +496704,COc1cccc(C(=O)Nc2cc(OC(=O)C3CC(=O)N(c4cc(C)cc(C)c4)C3)ccc2)c1,503.18237,[M+FA]-,20.0,val,COc1cccc(C(=O)Nc2cccc(OC(=O)C3CC(=O)N(c4cc(C)cc(C)c4)C3)c2)c1 +496705,COc1cccc(C(=O)Nc2cc(OC(=O)C3CC(=O)N(c4cc(C)cc(C)c4)C3)ccc2)c1,459.19145,[M+H]+,20.0,val,COc1cccc(C(=O)Nc2cccc(OC(=O)C3CC(=O)N(c4cc(C)cc(C)c4)C3)c2)c1 +496706,COc1cccc(C(=O)Nc2cc(OC(=O)C3CC(=O)N(c4cc(C)cc(C)c4)C3)ccc2)c1,459.19145,[M+H]+,20.0,val,COc1cccc(C(=O)Nc2cccc(OC(=O)C3CC(=O)N(c4cc(C)cc(C)c4)C3)c2)c1 +496707,COc1cccc(C(=O)Nc2cc(OC(=O)C3CC(=O)N(c4cc(C)cc(C)c4)C3)ccc2)c1,459.19145,[M+H]+,60.0,val,COc1cccc(C(=O)Nc2cccc(OC(=O)C3CC(=O)N(c4cc(C)cc(C)c4)C3)c2)c1 +496708,COc1cccc(C(=O)Nc2cc(OC(=O)C3CC(=O)N(c4cc(C)cc(C)c4)C3)ccc2)c1,459.19145,[M+H]+,30.0,val,COc1cccc(C(=O)Nc2cccc(OC(=O)C3CC(=O)N(c4cc(C)cc(C)c4)C3)c2)c1 +496709,COc1cccc(C(=O)Nc2cc(OC(=O)C3CC(=O)N(c4cc(C)cc(C)c4)C3)ccc2)c1,459.19145,[M+H]+,20.0,val,COc1cccc(C(=O)Nc2cccc(OC(=O)C3CC(=O)N(c4cc(C)cc(C)c4)C3)c2)c1 +496710,COc1cccc(C(=O)Nc2cc(OC(=O)C3CC(=O)N(c4cc(C)cc(C)c4)C3)ccc2)c1,459.19145,[M+H]+,60.0,val,COc1cccc(C(=O)Nc2cccc(OC(=O)C3CC(=O)N(c4cc(C)cc(C)c4)C3)c2)c1 +496711,COc1cccc(C(=O)Nc2cc(OC(=O)C3CC(=O)N(c4cc(C)cc(C)c4)C3)ccc2)c1,459.19145,[M+H]+,30.0,val,COc1cccc(C(=O)Nc2cccc(OC(=O)C3CC(=O)N(c4cc(C)cc(C)c4)C3)c2)c1 +496712,COc1cccc(C(=O)Nc2cc(OC(=O)C3CC(=O)N(c4cc(C)cc(C)c4)C3)ccc2)c1,459.19145,[M+H]+,20.0,val,COc1cccc(C(=O)Nc2cccc(OC(=O)C3CC(=O)N(c4cc(C)cc(C)c4)C3)c2)c1 +496713,Cc1nn(C)c2c1c(C(=O)N1CCOC3(CCc4ccccc43)C1)cc(-c1ccccc1)n2,439.21285,[M+H]+,20.0,val,Cc1nn(C)c2nc(-c3ccccc3)cc(C(=O)N3CCOC4(CCc5ccccc54)C3)c12 +496714,Cc1nn(C)c2c1c(C(=O)N1CCOC3(CCc4ccccc43)C1)cc(-c1ccccc1)n2,439.21285,[M+H]+,20.0,val,Cc1nn(C)c2nc(-c3ccccc3)cc(C(=O)N3CCOC4(CCc5ccccc54)C3)c12 +496715,Cc1nn(C)c2c1c(C(=O)N1CCOC3(CCc4ccccc43)C1)cc(-c1ccccc1)n2,439.21285,[M+H]+,60.0,val,Cc1nn(C)c2nc(-c3ccccc3)cc(C(=O)N3CCOC4(CCc5ccccc54)C3)c12 +496716,Cc1nn(C)c2c1c(C(=O)N1CCOC3(CCc4ccccc43)C1)cc(-c1ccccc1)n2,439.21285,[M+H]+,20.0,val,Cc1nn(C)c2nc(-c3ccccc3)cc(C(=O)N3CCOC4(CCc5ccccc54)C3)c12 +496717,Cc1nn(C)c2c1c(C(=O)N1CCOC3(CCc4ccccc43)C1)cc(-c1ccccc1)n2,439.21285,[M+H]+,60.0,val,Cc1nn(C)c2nc(-c3ccccc3)cc(C(=O)N3CCOC4(CCc5ccccc54)C3)c12 +496718,Cc1nn(C)c2c1c(C(=O)N1CCOC3(CCc4ccccc43)C1)cc(-c1ccccc1)n2,439.21285,[M+H]+,20.0,val,Cc1nn(C)c2nc(-c3ccccc3)cc(C(=O)N3CCOC4(CCc5ccccc54)C3)c12 +496719,N#Cc1c(NCC(c2ccccc2)N2CCOCC2)oc(Cc2cccc3ccccc23)n1,437.1983,[M-H]-,20.0,val,N#Cc1nc(Cc2cccc3ccccc23)oc1NCC(c1ccccc1)N1CCOCC1 +496720,N#Cc1c(NCC(c2ccccc2)N2CCOCC2)oc(Cc2cccc3ccccc23)n1,437.1983,[M-H]-,20.0,val,N#Cc1nc(Cc2cccc3ccccc23)oc1NCC(c1ccccc1)N1CCOCC1 +496721,N#Cc1c(NCC(c2ccccc2)N2CCOCC2)oc(Cc2cccc3ccccc23)n1,437.1983,[M-H]-,60.0,val,N#Cc1nc(Cc2cccc3ccccc23)oc1NCC(c1ccccc1)N1CCOCC1 +496722,N#Cc1c(NCC(c2ccccc2)N2CCOCC2)oc(Cc2cccc3ccccc23)n1,437.1983,[M-H]-,30.0,val,N#Cc1nc(Cc2cccc3ccccc23)oc1NCC(c1ccccc1)N1CCOCC1 +496723,N#Cc1c(NCC(c2ccccc2)N2CCOCC2)oc(Cc2cccc3ccccc23)n1,437.1983,[M-H]-,20.0,val,N#Cc1nc(Cc2cccc3ccccc23)oc1NCC(c1ccccc1)N1CCOCC1 +496724,COCCn1cc(C(=O)NC(Cc2ccccc2)c2nc3ccccc3[nH]2)c2ccccc21,437.1983,[M-H]-,20.0,val,COCCn1cc(C(=O)NC(Cc2ccccc2)c2nc3ccccc3[nH]2)c2ccccc21 +496725,COCCn1cc(C(=O)NC(Cc2ccccc2)c2nc3ccccc3[nH]2)c2ccccc21,437.1983,[M-H]-,20.0,val,COCCn1cc(C(=O)NC(Cc2ccccc2)c2nc3ccccc3[nH]2)c2ccccc21 +496726,COCCn1cc(C(=O)NC(Cc2ccccc2)c2nc3ccccc3[nH]2)c2ccccc21,437.1983,[M-H]-,60.0,val,COCCn1cc(C(=O)NC(Cc2ccccc2)c2nc3ccccc3[nH]2)c2ccccc21 +496727,COCCn1cc(C(=O)NC(Cc2ccccc2)c2nc3ccccc3[nH]2)c2ccccc21,437.1983,[M-H]-,20.0,val,COCCn1cc(C(=O)NC(Cc2ccccc2)c2nc3ccccc3[nH]2)c2ccccc21 +496728,COCCn1cc(C(=O)NC(Cc2ccccc2)c2nc3ccccc3[nH]2)c2ccccc21,437.1983,[M-H]-,45.0,val,COCCn1cc(C(=O)NC(Cc2ccccc2)c2nc3ccccc3[nH]2)c2ccccc21 +496729,COCCn1cc(C(=O)NC(Cc2ccccc2)c2nc3ccccc3[nH]2)c2ccccc21,437.1983,[M-H]-,60.0,val,COCCn1cc(C(=O)NC(Cc2ccccc2)c2nc3ccccc3[nH]2)c2ccccc21 +496730,COCCn1cc(C(=O)NC(Cc2ccccc2)c2nc3ccccc3[nH]2)c2ccccc21,437.1983,[M-H]-,20.0,val,COCCn1cc(C(=O)NC(Cc2ccccc2)c2nc3ccccc3[nH]2)c2ccccc21 +496731,COCCn1cc(C(=O)NC(Cc2ccccc2)c2nc3ccccc3[nH]2)c2ccccc21,483.20378,[M+FA]-,20.0,val,COCCn1cc(C(=O)NC(Cc2ccccc2)c2nc3ccccc3[nH]2)c2ccccc21 +496732,COCCn1cc(C(=O)NC(Cc2ccccc2)c2nc3ccccc3[nH]2)c2ccccc21,483.20378,[M+FA]-,20.0,val,COCCn1cc(C(=O)NC(Cc2ccccc2)c2nc3ccccc3[nH]2)c2ccccc21 +496733,COCCn1cc(C(=O)NC(Cc2ccccc2)c2nc3ccccc3[nH]2)c2ccccc21,483.20378,[M+FA]-,60.0,val,COCCn1cc(C(=O)NC(Cc2ccccc2)c2nc3ccccc3[nH]2)c2ccccc21 +496734,COCCn1cc(C(=O)NC(Cc2ccccc2)c2nc3ccccc3[nH]2)c2ccccc21,483.20378,[M+FA]-,15.0,val,COCCn1cc(C(=O)NC(Cc2ccccc2)c2nc3ccccc3[nH]2)c2ccccc21 +496735,COCCn1cc(C(=O)NC(Cc2ccccc2)c2nc3ccccc3[nH]2)c2ccccc21,483.20378,[M+FA]-,20.0,val,COCCn1cc(C(=O)NC(Cc2ccccc2)c2nc3ccccc3[nH]2)c2ccccc21 +496736,COCCn1cc(C(=O)NC(Cc2ccccc2)c2nc3ccccc3[nH]2)c2ccccc21,439.21285,[M+H]+,20.0,val,COCCn1cc(C(=O)NC(Cc2ccccc2)c2nc3ccccc3[nH]2)c2ccccc21 +496737,COCCn1cc(C(=O)NC(Cc2ccccc2)c2nc3ccccc3[nH]2)c2ccccc21,439.21285,[M+H]+,20.0,val,COCCn1cc(C(=O)NC(Cc2ccccc2)c2nc3ccccc3[nH]2)c2ccccc21 +496738,COCCn1cc(C(=O)NC(Cc2ccccc2)c2nc3ccccc3[nH]2)c2ccccc21,439.21285,[M+H]+,60.0,val,COCCn1cc(C(=O)NC(Cc2ccccc2)c2nc3ccccc3[nH]2)c2ccccc21 +496739,COCCn1cc(C(=O)NC(Cc2ccccc2)c2nc3ccccc3[nH]2)c2ccccc21,439.21285,[M+H]+,30.0,val,COCCn1cc(C(=O)NC(Cc2ccccc2)c2nc3ccccc3[nH]2)c2ccccc21 +496740,COCCn1cc(C(=O)NC(Cc2ccccc2)c2nc3ccccc3[nH]2)c2ccccc21,439.21285,[M+H]+,20.0,val,COCCn1cc(C(=O)NC(Cc2ccccc2)c2nc3ccccc3[nH]2)c2ccccc21 +496741,COCCn1cc(C(=O)NC(Cc2ccccc2)c2nc3ccccc3[nH]2)c2ccccc21,439.21285,[M+H]+,60.0,val,COCCn1cc(C(=O)NC(Cc2ccccc2)c2nc3ccccc3[nH]2)c2ccccc21 +496742,COCCn1cc(C(=O)NC(Cc2ccccc2)c2nc3ccccc3[nH]2)c2ccccc21,439.21285,[M+H]+,30.0,val,COCCn1cc(C(=O)NC(Cc2ccccc2)c2nc3ccccc3[nH]2)c2ccccc21 +496743,COCCn1cc(C(=O)NC(Cc2ccccc2)c2nc3ccccc3[nH]2)c2ccccc21,439.21285,[M+H]+,20.0,val,COCCn1cc(C(=O)NC(Cc2ccccc2)c2nc3ccccc3[nH]2)c2ccccc21 +496744,N#Cc1c(NCC(c2ccccc2)N2CCOCC2)oc(Cc2cccc3ccccc23)n1,439.21285,[M+H]+,20.0,val,N#Cc1nc(Cc2cccc3ccccc23)oc1NCC(c1ccccc1)N1CCOCC1 +496745,N#Cc1c(NCC(c2ccccc2)N2CCOCC2)oc(Cc2cccc3ccccc23)n1,439.21285,[M+H]+,20.0,val,N#Cc1nc(Cc2cccc3ccccc23)oc1NCC(c1ccccc1)N1CCOCC1 +496746,N#Cc1c(NCC(c2ccccc2)N2CCOCC2)oc(Cc2cccc3ccccc23)n1,439.21285,[M+H]+,60.0,val,N#Cc1nc(Cc2cccc3ccccc23)oc1NCC(c1ccccc1)N1CCOCC1 +496747,N#Cc1c(NCC(c2ccccc2)N2CCOCC2)oc(Cc2cccc3ccccc23)n1,439.21285,[M+H]+,30.0,val,N#Cc1nc(Cc2cccc3ccccc23)oc1NCC(c1ccccc1)N1CCOCC1 +496748,N#Cc1c(NCC(c2ccccc2)N2CCOCC2)oc(Cc2cccc3ccccc23)n1,439.21285,[M+H]+,20.0,val,N#Cc1nc(Cc2cccc3ccccc23)oc1NCC(c1ccccc1)N1CCOCC1 +496749,COCCn1cc(CC(=O)NC(c2ccccc2)c2nc3ccccc3[nH]2)c2ccccc21,437.1983,[M-H]-,20.0,val,COCCn1cc(CC(=O)NC(c2ccccc2)c2nc3ccccc3[nH]2)c2ccccc21 +496750,COCCn1cc(CC(=O)NC(c2ccccc2)c2nc3ccccc3[nH]2)c2ccccc21,437.1983,[M-H]-,20.0,val,COCCn1cc(CC(=O)NC(c2ccccc2)c2nc3ccccc3[nH]2)c2ccccc21 +496751,COCCn1cc(CC(=O)NC(c2ccccc2)c2nc3ccccc3[nH]2)c2ccccc21,437.1983,[M-H]-,45.0,val,COCCn1cc(CC(=O)NC(c2ccccc2)c2nc3ccccc3[nH]2)c2ccccc21 +496752,COCCn1cc(CC(=O)NC(c2ccccc2)c2nc3ccccc3[nH]2)c2ccccc21,437.1983,[M-H]-,60.0,val,COCCn1cc(CC(=O)NC(c2ccccc2)c2nc3ccccc3[nH]2)c2ccccc21 +496753,COCCn1cc(CC(=O)NC(c2ccccc2)c2nc3ccccc3[nH]2)c2ccccc21,437.1983,[M-H]-,20.0,val,COCCn1cc(CC(=O)NC(c2ccccc2)c2nc3ccccc3[nH]2)c2ccccc21 +496754,COCCn1cc(CC(=O)NC(c2ccccc2)c2nc3ccccc3[nH]2)c2ccccc21,437.1983,[M-H]-,45.0,val,COCCn1cc(CC(=O)NC(c2ccccc2)c2nc3ccccc3[nH]2)c2ccccc21 +496755,COCCn1cc(CC(=O)NC(c2ccccc2)c2nc3ccccc3[nH]2)c2ccccc21,437.1983,[M-H]-,60.0,val,COCCn1cc(CC(=O)NC(c2ccccc2)c2nc3ccccc3[nH]2)c2ccccc21 +496756,COCCn1cc(CC(=O)NC(c2ccccc2)c2nc3ccccc3[nH]2)c2ccccc21,437.1983,[M-H]-,20.0,val,COCCn1cc(CC(=O)NC(c2ccccc2)c2nc3ccccc3[nH]2)c2ccccc21 +496757,COCCn1cc(CC(=O)NC(c2ccccc2)c2nc3ccccc3[nH]2)c2ccccc21,473.17498,[M+Cl]-,20.0,val,COCCn1cc(CC(=O)NC(c2ccccc2)c2nc3ccccc3[nH]2)c2ccccc21 +496758,COCCn1cc(CC(=O)NC(c2ccccc2)c2nc3ccccc3[nH]2)c2ccccc21,473.17498,[M+Cl]-,20.0,val,COCCn1cc(CC(=O)NC(c2ccccc2)c2nc3ccccc3[nH]2)c2ccccc21 +496759,COCCn1cc(CC(=O)NC(c2ccccc2)c2nc3ccccc3[nH]2)c2ccccc21,473.17498,[M+Cl]-,60.0,val,COCCn1cc(CC(=O)NC(c2ccccc2)c2nc3ccccc3[nH]2)c2ccccc21 +496760,COCCn1cc(CC(=O)NC(c2ccccc2)c2nc3ccccc3[nH]2)c2ccccc21,473.17498,[M+Cl]-,15.0,val,COCCn1cc(CC(=O)NC(c2ccccc2)c2nc3ccccc3[nH]2)c2ccccc21 +496761,COCCn1cc(CC(=O)NC(c2ccccc2)c2nc3ccccc3[nH]2)c2ccccc21,473.17498,[M+Cl]-,20.0,val,COCCn1cc(CC(=O)NC(c2ccccc2)c2nc3ccccc3[nH]2)c2ccccc21 +496762,COCCn1cc(CC(=O)NC(c2ccccc2)c2nc3ccccc3[nH]2)c2ccccc21,473.17498,[M+Cl]-,60.0,val,COCCn1cc(CC(=O)NC(c2ccccc2)c2nc3ccccc3[nH]2)c2ccccc21 +496763,COCCn1cc(CC(=O)NC(c2ccccc2)c2nc3ccccc3[nH]2)c2ccccc21,473.17498,[M+Cl]-,15.0,val,COCCn1cc(CC(=O)NC(c2ccccc2)c2nc3ccccc3[nH]2)c2ccccc21 +496764,COCCn1cc(CC(=O)NC(c2ccccc2)c2nc3ccccc3[nH]2)c2ccccc21,473.17498,[M+Cl]-,20.0,val,COCCn1cc(CC(=O)NC(c2ccccc2)c2nc3ccccc3[nH]2)c2ccccc21 +496765,COCCn1cc(CC(=O)NC(c2ccccc2)c2nc3ccccc3[nH]2)c2ccccc21,483.20378,[M+FA]-,20.0,val,COCCn1cc(CC(=O)NC(c2ccccc2)c2nc3ccccc3[nH]2)c2ccccc21 +496766,COCCn1cc(CC(=O)NC(c2ccccc2)c2nc3ccccc3[nH]2)c2ccccc21,483.20378,[M+FA]-,20.0,val,COCCn1cc(CC(=O)NC(c2ccccc2)c2nc3ccccc3[nH]2)c2ccccc21 +496767,COCCn1cc(CC(=O)NC(c2ccccc2)c2nc3ccccc3[nH]2)c2ccccc21,483.20378,[M+FA]-,60.0,val,COCCn1cc(CC(=O)NC(c2ccccc2)c2nc3ccccc3[nH]2)c2ccccc21 +496768,COCCn1cc(CC(=O)NC(c2ccccc2)c2nc3ccccc3[nH]2)c2ccccc21,483.20378,[M+FA]-,15.0,val,COCCn1cc(CC(=O)NC(c2ccccc2)c2nc3ccccc3[nH]2)c2ccccc21 +496769,COCCn1cc(CC(=O)NC(c2ccccc2)c2nc3ccccc3[nH]2)c2ccccc21,483.20378,[M+FA]-,20.0,val,COCCn1cc(CC(=O)NC(c2ccccc2)c2nc3ccccc3[nH]2)c2ccccc21 +496770,COCCn1cc(CC(=O)NC(c2ccccc2)c2nc3ccccc3[nH]2)c2ccccc21,439.21285,[M+H]+,20.0,val,COCCn1cc(CC(=O)NC(c2ccccc2)c2nc3ccccc3[nH]2)c2ccccc21 +496771,COCCn1cc(CC(=O)NC(c2ccccc2)c2nc3ccccc3[nH]2)c2ccccc21,439.21285,[M+H]+,20.0,val,COCCn1cc(CC(=O)NC(c2ccccc2)c2nc3ccccc3[nH]2)c2ccccc21 +496772,COCCn1cc(CC(=O)NC(c2ccccc2)c2nc3ccccc3[nH]2)c2ccccc21,439.21285,[M+H]+,60.0,val,COCCn1cc(CC(=O)NC(c2ccccc2)c2nc3ccccc3[nH]2)c2ccccc21 +496773,COCCn1cc(CC(=O)NC(c2ccccc2)c2nc3ccccc3[nH]2)c2ccccc21,439.21285,[M+H]+,30.0,val,COCCn1cc(CC(=O)NC(c2ccccc2)c2nc3ccccc3[nH]2)c2ccccc21 +496774,COCCn1cc(CC(=O)NC(c2ccccc2)c2nc3ccccc3[nH]2)c2ccccc21,439.21285,[M+H]+,20.0,val,COCCn1cc(CC(=O)NC(c2ccccc2)c2nc3ccccc3[nH]2)c2ccccc21 +496775,COCCn1cc(CC(=O)NC(c2ccccc2)c2nc3ccccc3[nH]2)c2ccccc21,439.21285,[M+H]+,20.0,val,COCCn1cc(CC(=O)NC(c2ccccc2)c2nc3ccccc3[nH]2)c2ccccc21 +496776,COCCn1cc(CC(=O)NC(c2ccccc2)c2nc3ccccc3[nH]2)c2ccccc21,439.21285,[M+H]+,20.0,val,COCCn1cc(CC(=O)NC(c2ccccc2)c2nc3ccccc3[nH]2)c2ccccc21 +496777,COCCn1cc(CC(=O)NC(c2ccccc2)c2nc3ccccc3[nH]2)c2ccccc21,439.21285,[M+H]+,60.0,val,COCCn1cc(CC(=O)NC(c2ccccc2)c2nc3ccccc3[nH]2)c2ccccc21 +496778,COCCn1cc(CC(=O)NC(c2ccccc2)c2nc3ccccc3[nH]2)c2ccccc21,439.21285,[M+H]+,30.0,val,COCCn1cc(CC(=O)NC(c2ccccc2)c2nc3ccccc3[nH]2)c2ccccc21 +496779,COCCn1cc(CC(=O)NC(c2ccccc2)c2nc3ccccc3[nH]2)c2ccccc21,439.21285,[M+H]+,20.0,val,COCCn1cc(CC(=O)NC(c2ccccc2)c2nc3ccccc3[nH]2)c2ccccc21 +496780,COCCn1cc(CC(=O)NC(c2ccccc2)c2nc3ccccc3[nH]2)c2ccccc21,439.21285,[M+H]+,30.0,val,COCCn1cc(CC(=O)NC(c2ccccc2)c2nc3ccccc3[nH]2)c2ccccc21 +496781,COCCn1cc(CC(=O)NC(c2ccccc2)c2nc3ccccc3[nH]2)c2ccccc21,439.21285,[M+H]+,60.0,val,COCCn1cc(CC(=O)NC(c2ccccc2)c2nc3ccccc3[nH]2)c2ccccc21 +496782,COCCn1cc(CC(=O)NC(c2ccccc2)c2nc3ccccc3[nH]2)c2ccccc21,439.21285,[M+H]+,20.0,val,COCCn1cc(CC(=O)NC(c2ccccc2)c2nc3ccccc3[nH]2)c2ccccc21 +496783,O=C(O)c1cc2c(cc1)cc(-c1cc(C34CC5CC(CC(C5)C3)C4)c(O)cc1)cc2,397.18092,[M-H]-,20.0,val,O=C(O)c1ccc2cc(-c3ccc(O)c(C45CC6CC(CC(C6)C4)C5)c3)ccc2c1 +496784,O=C(O)c1cc2c(cc1)cc(-c1cc(C34CC5CC(CC(C5)C3)C4)c(O)cc1)cc2,397.18092,[M-H]-,20.0,val,O=C(O)c1ccc2cc(-c3ccc(O)c(C45CC6CC(CC(C6)C4)C5)c3)ccc2c1 +496785,O=C(O)c1cc2c(cc1)cc(-c1cc(C34CC5CC(CC(C5)C3)C4)c(O)cc1)cc2,397.18092,[M-H]-,60.0,val,O=C(O)c1ccc2cc(-c3ccc(O)c(C45CC6CC(CC(C6)C4)C5)c3)ccc2c1 +496786,O=C(O)c1cc2c(cc1)cc(-c1cc(C34CC5CC(CC(C5)C3)C4)c(O)cc1)cc2,397.18092,[M-H]-,20.0,val,O=C(O)c1ccc2cc(-c3ccc(O)c(C45CC6CC(CC(C6)C4)C5)c3)ccc2c1 +496787,O=C(O)c1cc2c(cc1)cc(-c1cc(C34CC5CC(CC(C5)C3)C4)c(O)cc1)cc2,397.18092,[M-H]-,75.0,val,O=C(O)c1ccc2cc(-c3ccc(O)c(C45CC6CC(CC(C6)C4)C5)c3)ccc2c1 +496788,COC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(cc(O)cc3OC)O[C@@]2(c2ccc(OC)cc2)[C@@H]1c1ccccc1,477.15549,[M-H]-,20.0,val,COC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(OC)cc(O)cc3O[C@@]2(c2ccc(OC)cc2)[C@@H]1c1ccccc1 +496789,COC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(cc(O)cc3OC)O[C@@]2(c2ccc(OC)cc2)[C@@H]1c1ccccc1,477.15549,[M-H]-,20.0,val,COC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(OC)cc(O)cc3O[C@@]2(c2ccc(OC)cc2)[C@@H]1c1ccccc1 +496790,COC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(cc(O)cc3OC)O[C@@]2(c2ccc(OC)cc2)[C@@H]1c1ccccc1,477.15549,[M-H]-,60.0,val,COC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(OC)cc(O)cc3O[C@@]2(c2ccc(OC)cc2)[C@@H]1c1ccccc1 +496791,COC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(cc(O)cc3OC)O[C@@]2(c2ccc(OC)cc2)[C@@H]1c1ccccc1,477.15549,[M-H]-,30.0,val,COC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(OC)cc(O)cc3O[C@@]2(c2ccc(OC)cc2)[C@@H]1c1ccccc1 +496792,COC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(cc(O)cc3OC)O[C@@]2(c2ccc(OC)cc2)[C@@H]1c1ccccc1,477.15549,[M-H]-,20.0,val,COC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(OC)cc(O)cc3O[C@@]2(c2ccc(OC)cc2)[C@@H]1c1ccccc1 +496793,COC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(cc(O)cc3OC)O[C@@]2(c2ccc(OC)cc2)[C@@H]1c1ccccc1,477.15549,[M-H]-,60.0,val,COC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(OC)cc(O)cc3O[C@@]2(c2ccc(OC)cc2)[C@@H]1c1ccccc1 +496794,COC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(cc(O)cc3OC)O[C@@]2(c2ccc(OC)cc2)[C@@H]1c1ccccc1,477.15549,[M-H]-,30.0,val,COC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(OC)cc(O)cc3O[C@@]2(c2ccc(OC)cc2)[C@@H]1c1ccccc1 +496795,COC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(cc(O)cc3OC)O[C@@]2(c2ccc(OC)cc2)[C@@H]1c1ccccc1,477.15549,[M-H]-,20.0,val,COC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(OC)cc(O)cc3O[C@@]2(c2ccc(OC)cc2)[C@@H]1c1ccccc1 +496796,COC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(cc(O)cc3OC)O[C@@]2(c2ccc(OC)cc2)[C@@H]1c1ccccc1,523.16097,[M+FA]-,20.0,val,COC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(OC)cc(O)cc3O[C@@]2(c2ccc(OC)cc2)[C@@H]1c1ccccc1 +496797,COC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(cc(O)cc3OC)O[C@@]2(c2ccc(OC)cc2)[C@@H]1c1ccccc1,523.16097,[M+FA]-,20.0,val,COC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(OC)cc(O)cc3O[C@@]2(c2ccc(OC)cc2)[C@@H]1c1ccccc1 +496798,COC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(cc(O)cc3OC)O[C@@]2(c2ccc(OC)cc2)[C@@H]1c1ccccc1,523.16097,[M+FA]-,60.0,val,COC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(OC)cc(O)cc3O[C@@]2(c2ccc(OC)cc2)[C@@H]1c1ccccc1 +496799,COC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(cc(O)cc3OC)O[C@@]2(c2ccc(OC)cc2)[C@@H]1c1ccccc1,523.16097,[M+FA]-,15.0,val,COC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(OC)cc(O)cc3O[C@@]2(c2ccc(OC)cc2)[C@@H]1c1ccccc1 +496800,COC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(cc(O)cc3OC)O[C@@]2(c2ccc(OC)cc2)[C@@H]1c1ccccc1,523.16097,[M+FA]-,20.0,val,COC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(OC)cc(O)cc3O[C@@]2(c2ccc(OC)cc2)[C@@H]1c1ccccc1 +496801,COc1ccc([C@@]23Oc4c(c(OC)cc(OC)c4)[C@]2(O)[C@H](O)[C@H](C(=O)O)[C@H]3c2ccccc2)cc1,477.15549,[M-H]-,20.0,val,COc1ccc([C@@]23Oc4cc(OC)cc(OC)c4[C@]2(O)[C@H](O)[C@H](C(=O)O)[C@H]3c2ccccc2)cc1 +496802,COc1ccc([C@@]23Oc4c(c(OC)cc(OC)c4)[C@]2(O)[C@H](O)[C@H](C(=O)O)[C@H]3c2ccccc2)cc1,477.15549,[M-H]-,20.0,val,COc1ccc([C@@]23Oc4cc(OC)cc(OC)c4[C@]2(O)[C@H](O)[C@H](C(=O)O)[C@H]3c2ccccc2)cc1 +496803,COc1ccc([C@@]23Oc4c(c(OC)cc(OC)c4)[C@]2(O)[C@H](O)[C@H](C(=O)O)[C@H]3c2ccccc2)cc1,477.15549,[M-H]-,60.0,val,COc1ccc([C@@]23Oc4cc(OC)cc(OC)c4[C@]2(O)[C@H](O)[C@H](C(=O)O)[C@H]3c2ccccc2)cc1 +496804,COc1ccc([C@@]23Oc4c(c(OC)cc(OC)c4)[C@]2(O)[C@H](O)[C@H](C(=O)O)[C@H]3c2ccccc2)cc1,477.15549,[M-H]-,15.0,val,COc1ccc([C@@]23Oc4cc(OC)cc(OC)c4[C@]2(O)[C@H](O)[C@H](C(=O)O)[C@H]3c2ccccc2)cc1 +496805,COc1ccc([C@@]23Oc4c(c(OC)cc(OC)c4)[C@]2(O)[C@H](O)[C@H](C(=O)O)[C@H]3c2ccccc2)cc1,477.15549,[M-H]-,20.0,val,COc1ccc([C@@]23Oc4cc(OC)cc(OC)c4[C@]2(O)[C@H](O)[C@H](C(=O)O)[C@H]3c2ccccc2)cc1 +496806,COc1ccc([C@@]23Oc4c(c(OC)cc(OC)c4)[C@]2(O)[C@H](O)[C@H](C(=O)O)[C@H]3c2ccccc2)cc1,477.15549,[M-H]-,60.0,val,COc1ccc([C@@]23Oc4cc(OC)cc(OC)c4[C@]2(O)[C@H](O)[C@H](C(=O)O)[C@H]3c2ccccc2)cc1 +496807,COc1ccc([C@@]23Oc4c(c(OC)cc(OC)c4)[C@]2(O)[C@H](O)[C@H](C(=O)O)[C@H]3c2ccccc2)cc1,477.15549,[M-H]-,15.0,val,COc1ccc([C@@]23Oc4cc(OC)cc(OC)c4[C@]2(O)[C@H](O)[C@H](C(=O)O)[C@H]3c2ccccc2)cc1 +496808,COc1ccc([C@@]23Oc4c(c(OC)cc(OC)c4)[C@]2(O)[C@H](O)[C@H](C(=O)O)[C@H]3c2ccccc2)cc1,477.15549,[M-H]-,20.0,val,COc1ccc([C@@]23Oc4cc(OC)cc(OC)c4[C@]2(O)[C@H](O)[C@H](C(=O)O)[C@H]3c2ccccc2)cc1 +496809,COC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(cc(O)cc3OC)O[C@@]2(c2ccc(OC)cc2)[C@@H]1c1ccccc1,479.17004,[M+H]+,20.0,val,COC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(OC)cc(O)cc3O[C@@]2(c2ccc(OC)cc2)[C@@H]1c1ccccc1 +496810,COC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(cc(O)cc3OC)O[C@@]2(c2ccc(OC)cc2)[C@@H]1c1ccccc1,479.17004,[M+H]+,20.0,val,COC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(OC)cc(O)cc3O[C@@]2(c2ccc(OC)cc2)[C@@H]1c1ccccc1 +496811,COC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(cc(O)cc3OC)O[C@@]2(c2ccc(OC)cc2)[C@@H]1c1ccccc1,479.17004,[M+H]+,60.0,val,COC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(OC)cc(O)cc3O[C@@]2(c2ccc(OC)cc2)[C@@H]1c1ccccc1 +496812,COC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(cc(O)cc3OC)O[C@@]2(c2ccc(OC)cc2)[C@@H]1c1ccccc1,479.17004,[M+H]+,15.0,val,COC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(OC)cc(O)cc3O[C@@]2(c2ccc(OC)cc2)[C@@H]1c1ccccc1 +496813,COC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(cc(O)cc3OC)O[C@@]2(c2ccc(OC)cc2)[C@@H]1c1ccccc1,479.17004,[M+H]+,20.0,val,COC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(OC)cc(O)cc3O[C@@]2(c2ccc(OC)cc2)[C@@H]1c1ccccc1 +496814,COc1ccc([C@@]23Oc4c(c(OC)cc(OC)c4)[C@]2(O)[C@H](O)[C@H](C(=O)O)[C@H]3c2ccccc2)cc1,461.15948,[M+H-H2O]+,20.0,val,COc1ccc([C@@]23Oc4cc(OC)cc(OC)c4[C@]2(O)[C@H](O)[C@H](C(=O)O)[C@H]3c2ccccc2)cc1 +496815,COc1ccc([C@@]23Oc4c(c(OC)cc(OC)c4)[C@]2(O)[C@H](O)[C@H](C(=O)O)[C@H]3c2ccccc2)cc1,461.15948,[M+H-H2O]+,20.0,val,COc1ccc([C@@]23Oc4cc(OC)cc(OC)c4[C@]2(O)[C@H](O)[C@H](C(=O)O)[C@H]3c2ccccc2)cc1 +496816,COc1ccc([C@@]23Oc4c(c(OC)cc(OC)c4)[C@]2(O)[C@H](O)[C@H](C(=O)O)[C@H]3c2ccccc2)cc1,461.15948,[M+H-H2O]+,60.0,val,COc1ccc([C@@]23Oc4cc(OC)cc(OC)c4[C@]2(O)[C@H](O)[C@H](C(=O)O)[C@H]3c2ccccc2)cc1 +496817,COc1ccc([C@@]23Oc4c(c(OC)cc(OC)c4)[C@]2(O)[C@H](O)[C@H](C(=O)O)[C@H]3c2ccccc2)cc1,461.15948,[M+H-H2O]+,15.0,val,COc1ccc([C@@]23Oc4cc(OC)cc(OC)c4[C@]2(O)[C@H](O)[C@H](C(=O)O)[C@H]3c2ccccc2)cc1 +496818,COc1ccc([C@@]23Oc4c(c(OC)cc(OC)c4)[C@]2(O)[C@H](O)[C@H](C(=O)O)[C@H]3c2ccccc2)cc1,461.15948,[M+H-H2O]+,20.0,val,COc1ccc([C@@]23Oc4cc(OC)cc(OC)c4[C@]2(O)[C@H](O)[C@H](C(=O)O)[C@H]3c2ccccc2)cc1 +496819,COc1ccc([C@@]23Oc4c(c(OC)cc(OC)c4)[C@]2(O)[C@H](O)[C@H](C(=O)O)[C@H]3c2ccccc2)cc1,479.17004,[M+H]+,20.0,val,COc1ccc([C@@]23Oc4cc(OC)cc(OC)c4[C@]2(O)[C@H](O)[C@H](C(=O)O)[C@H]3c2ccccc2)cc1 +496820,COc1ccc([C@@]23Oc4c(c(OC)cc(OC)c4)[C@]2(O)[C@H](O)[C@H](C(=O)O)[C@H]3c2ccccc2)cc1,479.17004,[M+H]+,20.0,val,COc1ccc([C@@]23Oc4cc(OC)cc(OC)c4[C@]2(O)[C@H](O)[C@H](C(=O)O)[C@H]3c2ccccc2)cc1 +496821,COc1ccc([C@@]23Oc4c(c(OC)cc(OC)c4)[C@]2(O)[C@H](O)[C@H](C(=O)O)[C@H]3c2ccccc2)cc1,479.17004,[M+H]+,60.0,val,COc1ccc([C@@]23Oc4cc(OC)cc(OC)c4[C@]2(O)[C@H](O)[C@H](C(=O)O)[C@H]3c2ccccc2)cc1 +496822,COc1ccc([C@@]23Oc4c(c(OC)cc(OC)c4)[C@]2(O)[C@H](O)[C@H](C(=O)O)[C@H]3c2ccccc2)cc1,479.17004,[M+H]+,15.0,val,COc1ccc([C@@]23Oc4cc(OC)cc(OC)c4[C@]2(O)[C@H](O)[C@H](C(=O)O)[C@H]3c2ccccc2)cc1 +496823,COc1ccc([C@@]23Oc4c(c(OC)cc(OC)c4)[C@]2(O)[C@H](O)[C@H](C(=O)O)[C@H]3c2ccccc2)cc1,479.17004,[M+H]+,20.0,val,COc1ccc([C@@]23Oc4cc(OC)cc(OC)c4[C@]2(O)[C@H](O)[C@H](C(=O)O)[C@H]3c2ccccc2)cc1 +496824,COc1c(OC)cc2c(c1)CCN(C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C2c1ccc(F)cc1,477.18312,[M-H]-,20.0,val,COc1cc2c(cc1OC)C(c1ccc(F)cc1)N(C(=O)N[C@@H](Cc1ccccc1)C(=O)O)CC2 +496825,COc1c(OC)cc2c(c1)CCN(C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C2c1ccc(F)cc1,477.18312,[M-H]-,20.0,val,COc1cc2c(cc1OC)C(c1ccc(F)cc1)N(C(=O)N[C@@H](Cc1ccccc1)C(=O)O)CC2 +496826,COc1c(OC)cc2c(c1)CCN(C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C2c1ccc(F)cc1,477.18312,[M-H]-,60.0,val,COc1cc2c(cc1OC)C(c1ccc(F)cc1)N(C(=O)N[C@@H](Cc1ccccc1)C(=O)O)CC2 +496827,COc1c(OC)cc2c(c1)CCN(C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C2c1ccc(F)cc1,477.18312,[M-H]-,30.0,val,COc1cc2c(cc1OC)C(c1ccc(F)cc1)N(C(=O)N[C@@H](Cc1ccccc1)C(=O)O)CC2 +496828,COc1c(OC)cc2c(c1)CCN(C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C2c1ccc(F)cc1,477.18312,[M-H]-,20.0,val,COc1cc2c(cc1OC)C(c1ccc(F)cc1)N(C(=O)N[C@@H](Cc1ccccc1)C(=O)O)CC2 +496829,COc1c(OC)cc2c(c1)CCN(C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C2c1ccc(F)cc1,479.19768,[M+H]+,20.0,val,COc1cc2c(cc1OC)C(c1ccc(F)cc1)N(C(=O)N[C@@H](Cc1ccccc1)C(=O)O)CC2 +496830,COc1c(OC)cc2c(c1)CCN(C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C2c1ccc(F)cc1,479.19768,[M+H]+,20.0,val,COc1cc2c(cc1OC)C(c1ccc(F)cc1)N(C(=O)N[C@@H](Cc1ccccc1)C(=O)O)CC2 +496831,COc1c(OC)cc2c(c1)CCN(C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C2c1ccc(F)cc1,479.19768,[M+H]+,60.0,val,COc1cc2c(cc1OC)C(c1ccc(F)cc1)N(C(=O)N[C@@H](Cc1ccccc1)C(=O)O)CC2 +496832,COc1c(OC)cc2c(c1)CCN(C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C2c1ccc(F)cc1,479.19768,[M+H]+,15.0,val,COc1cc2c(cc1OC)C(c1ccc(F)cc1)N(C(=O)N[C@@H](Cc1ccccc1)C(=O)O)CC2 +496833,COc1c(OC)cc2c(c1)CCN(C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C2c1ccc(F)cc1,479.19768,[M+H]+,20.0,val,COc1cc2c(cc1OC)C(c1ccc(F)cc1)N(C(=O)N[C@@H](Cc1ccccc1)C(=O)O)CC2 +496834,Cc1cnc(CNC(=O)c2c3sc4ccccc4n3c3c(ccc(N4CCCN(C)CC4)n3)c2=O)cn1,514.20197,[M+H]+,20.0,val,Cc1cnc(CNC(=O)c2c(=O)c3ccc(N4CCCN(C)CC4)nc3n3c2sc2ccccc23)cn1 +496835,Cc1cnc(CNC(=O)c2c3sc4ccccc4n3c3c(ccc(N4CCCN(C)CC4)n3)c2=O)cn1,514.20197,[M+H]+,20.0,val,Cc1cnc(CNC(=O)c2c(=O)c3ccc(N4CCCN(C)CC4)nc3n3c2sc2ccccc23)cn1 +496836,Cc1cnc(CNC(=O)c2c3sc4ccccc4n3c3c(ccc(N4CCCN(C)CC4)n3)c2=O)cn1,514.20197,[M+H]+,60.0,val,Cc1cnc(CNC(=O)c2c(=O)c3ccc(N4CCCN(C)CC4)nc3n3c2sc2ccccc23)cn1 +496837,Cc1cnc(CNC(=O)c2c3sc4ccccc4n3c3c(ccc(N4CCCN(C)CC4)n3)c2=O)cn1,514.20197,[M+H]+,30.0,val,Cc1cnc(CNC(=O)c2c(=O)c3ccc(N4CCCN(C)CC4)nc3n3c2sc2ccccc23)cn1 +496838,Cc1cnc(CNC(=O)c2c3sc4ccccc4n3c3c(ccc(N4CCCN(C)CC4)n3)c2=O)cn1,514.20197,[M+H]+,20.0,val,Cc1cnc(CNC(=O)c2c(=O)c3ccc(N4CCCN(C)CC4)nc3n3c2sc2ccccc23)cn1 +496839,Cc1cnc(CNC(=O)c2c3sc4ccccc4n3c3c(ccc(N4CCCN(C)CC4)n3)c2=O)cn1,514.20197,[M+H]+,20.0,val,Cc1cnc(CNC(=O)c2c(=O)c3ccc(N4CCCN(C)CC4)nc3n3c2sc2ccccc23)cn1 +496840,Cc1cnc(CNC(=O)c2c3sc4ccccc4n3c3c(ccc(N4CCCN(C)CC4)n3)c2=O)cn1,514.20197,[M+H]+,20.0,val,Cc1cnc(CNC(=O)c2c(=O)c3ccc(N4CCCN(C)CC4)nc3n3c2sc2ccccc23)cn1 +496841,Cc1cnc(CNC(=O)c2c3sc4ccccc4n3c3c(ccc(N4CCCN(C)CC4)n3)c2=O)cn1,514.20197,[M+H]+,30.0,val,Cc1cnc(CNC(=O)c2c(=O)c3ccc(N4CCCN(C)CC4)nc3n3c2sc2ccccc23)cn1 +496842,Cc1cnc(CNC(=O)c2c3sc4ccccc4n3c3c(ccc(N4CCCN(C)CC4)n3)c2=O)cn1,514.20197,[M+H]+,20.0,val,Cc1cnc(CNC(=O)c2c(=O)c3ccc(N4CCCN(C)CC4)nc3n3c2sc2ccccc23)cn1 +496843,Cc1cnc(CNC(=O)c2c3sc4ccccc4n3c3c(ccc(N4CCCN(C)CC4)n3)c2=O)cn1,514.20197,[M+H]+,20.0,val,Cc1cnc(CNC(=O)c2c(=O)c3ccc(N4CCCN(C)CC4)nc3n3c2sc2ccccc23)cn1 +496844,O=C(NCc1ccccc1)C(C1CCNCC1)n1c(-c2ccccc2)nc2ccccc21,423.21904,[M-H]-,20.0,val,O=C(NCc1ccccc1)C(C1CCNCC1)n1c(-c2ccccc2)nc2ccccc21 +496845,O=C(NCc1ccccc1)C(C1CCNCC1)n1c(-c2ccccc2)nc2ccccc21,423.21904,[M-H]-,20.0,val,O=C(NCc1ccccc1)C(C1CCNCC1)n1c(-c2ccccc2)nc2ccccc21 +496846,O=C(NCc1ccccc1)C(C1CCNCC1)n1c(-c2ccccc2)nc2ccccc21,423.21904,[M-H]-,45.0,val,O=C(NCc1ccccc1)C(C1CCNCC1)n1c(-c2ccccc2)nc2ccccc21 +496847,O=C(NCc1ccccc1)C(C1CCNCC1)n1c(-c2ccccc2)nc2ccccc21,423.21904,[M-H]-,60.0,val,O=C(NCc1ccccc1)C(C1CCNCC1)n1c(-c2ccccc2)nc2ccccc21 +496848,O=C(NCc1ccccc1)C(C1CCNCC1)n1c(-c2ccccc2)nc2ccccc21,423.21904,[M-H]-,20.0,val,O=C(NCc1ccccc1)C(C1CCNCC1)n1c(-c2ccccc2)nc2ccccc21 +496849,O=C(NCc1ccccc1)C(C1CCNCC1)n1c(-c2ccccc2)nc2ccccc21,469.22451,[M+FA]-,15.0,val,O=C(NCc1ccccc1)C(C1CCNCC1)n1c(-c2ccccc2)nc2ccccc21 +496850,O=C(NCc1ccccc1)C(C1CCNCC1)n1c(-c2ccccc2)nc2ccccc21,469.22451,[M+FA]-,15.0,val,O=C(NCc1ccccc1)C(C1CCNCC1)n1c(-c2ccccc2)nc2ccccc21 +496851,O=C(NCc1ccccc1)C(C1CCNCC1)n1c(-c2ccccc2)nc2ccccc21,469.22451,[M+FA]-,20.0,val,O=C(NCc1ccccc1)C(C1CCNCC1)n1c(-c2ccccc2)nc2ccccc21 +496852,O=C(NCc1ccccc1)C(C1CCNCC1)n1c(-c2ccccc2)nc2ccccc21,469.22451,[M+FA]-,60.0,val,O=C(NCc1ccccc1)C(C1CCNCC1)n1c(-c2ccccc2)nc2ccccc21 +496853,O=C(NCc1ccccc1)C(C1CCNCC1)n1c(-c2ccccc2)nc2ccccc21,469.22451,[M+FA]-,15.0,val,O=C(NCc1ccccc1)C(C1CCNCC1)n1c(-c2ccccc2)nc2ccccc21 +496854,O=C(NCc1ccccc1)C(C1CCNCC1)n1c(-c2ccccc2)nc2ccccc21,425.23359,[M+H]+,20.0,val,O=C(NCc1ccccc1)C(C1CCNCC1)n1c(-c2ccccc2)nc2ccccc21 +496855,O=C(NCc1ccccc1)C(C1CCNCC1)n1c(-c2ccccc2)nc2ccccc21,425.23359,[M+H]+,20.0,val,O=C(NCc1ccccc1)C(C1CCNCC1)n1c(-c2ccccc2)nc2ccccc21 +496856,O=C(NCc1ccccc1)C(C1CCNCC1)n1c(-c2ccccc2)nc2ccccc21,425.23359,[M+H]+,60.0,val,O=C(NCc1ccccc1)C(C1CCNCC1)n1c(-c2ccccc2)nc2ccccc21 +496857,O=C(NCc1ccccc1)C(C1CCNCC1)n1c(-c2ccccc2)nc2ccccc21,425.23359,[M+H]+,30.0,val,O=C(NCc1ccccc1)C(C1CCNCC1)n1c(-c2ccccc2)nc2ccccc21 +496858,O=C(NCc1ccccc1)C(C1CCNCC1)n1c(-c2ccccc2)nc2ccccc21,425.23359,[M+H]+,20.0,val,O=C(NCc1ccccc1)C(C1CCNCC1)n1c(-c2ccccc2)nc2ccccc21 +496859,O=C(NCc1ccccc1)C(C1CCNCC1)n1c(-c2ccccc2)nc2ccccc21,425.23359,[M+H]+,30.0,val,O=C(NCc1ccccc1)C(C1CCNCC1)n1c(-c2ccccc2)nc2ccccc21 +496860,O=C(NCc1ccccc1)C(C1CCNCC1)n1c(-c2ccccc2)nc2ccccc21,425.23359,[M+H]+,60.0,val,O=C(NCc1ccccc1)C(C1CCNCC1)n1c(-c2ccccc2)nc2ccccc21 +496861,O=C(NCc1ccccc1)C(C1CCNCC1)n1c(-c2ccccc2)nc2ccccc21,425.23359,[M+H]+,20.0,val,O=C(NCc1ccccc1)C(C1CCNCC1)n1c(-c2ccccc2)nc2ccccc21 +496862,Cc1ccc(CNC(=O)c2cccc(CNC(=O)Nc3cc4c(cc3)N(C)C(=O)CC4)c2)cc1,491.18554,[M+Cl]-,20.0,val,Cc1ccc(CNC(=O)c2cccc(CNC(=O)Nc3ccc4c(c3)CCC(=O)N4C)c2)cc1 +496863,Cc1ccc(CNC(=O)c2cccc(CNC(=O)Nc3cc4c(cc3)N(C)C(=O)CC4)c2)cc1,491.18554,[M+Cl]-,30.0,val,Cc1ccc(CNC(=O)c2cccc(CNC(=O)Nc3ccc4c(c3)CCC(=O)N4C)c2)cc1 +496864,Cc1ccc(CNC(=O)c2cccc(CNC(=O)Nc3cc4c(cc3)N(C)C(=O)CC4)c2)cc1,501.21434,[M+FA]-,20.0,val,Cc1ccc(CNC(=O)c2cccc(CNC(=O)Nc3ccc4c(c3)CCC(=O)N4C)c2)cc1 +496865,Cc1ccc(CNC(=O)c2cccc(CNC(=O)Nc3cc4c(cc3)N(C)C(=O)CC4)c2)cc1,501.21434,[M+FA]-,20.0,val,Cc1ccc(CNC(=O)c2cccc(CNC(=O)Nc3ccc4c(c3)CCC(=O)N4C)c2)cc1 +496866,Cc1ccc(CNC(=O)c2cccc(CNC(=O)Nc3cc4c(cc3)N(C)C(=O)CC4)c2)cc1,501.21434,[M+FA]-,60.0,val,Cc1ccc(CNC(=O)c2cccc(CNC(=O)Nc3ccc4c(c3)CCC(=O)N4C)c2)cc1 +496867,Cc1ccc(CNC(=O)c2cccc(CNC(=O)Nc3cc4c(cc3)N(C)C(=O)CC4)c2)cc1,501.21434,[M+FA]-,15.0,val,Cc1ccc(CNC(=O)c2cccc(CNC(=O)Nc3ccc4c(c3)CCC(=O)N4C)c2)cc1 +496868,Cc1ccc(CNC(=O)c2cccc(CNC(=O)Nc3cc4c(cc3)N(C)C(=O)CC4)c2)cc1,501.21434,[M+FA]-,20.0,val,Cc1ccc(CNC(=O)c2cccc(CNC(=O)Nc3ccc4c(c3)CCC(=O)N4C)c2)cc1 +496869,Cc1ccc(CNC(=O)c2cccc(CNC(=O)Nc3cc4c(cc3)N(C)C(=O)CC4)c2)cc1,501.21434,[M+FA]-,60.0,val,Cc1ccc(CNC(=O)c2cccc(CNC(=O)Nc3ccc4c(c3)CCC(=O)N4C)c2)cc1 +496870,Cc1ccc(CNC(=O)c2cccc(CNC(=O)Nc3cc4c(cc3)N(C)C(=O)CC4)c2)cc1,501.21434,[M+FA]-,15.0,val,Cc1ccc(CNC(=O)c2cccc(CNC(=O)Nc3ccc4c(c3)CCC(=O)N4C)c2)cc1 +496871,Cc1ccc(CNC(=O)c2cccc(CNC(=O)Nc3cc4c(cc3)N(C)C(=O)CC4)c2)cc1,501.21434,[M+FA]-,20.0,val,Cc1ccc(CNC(=O)c2cccc(CNC(=O)Nc3ccc4c(c3)CCC(=O)N4C)c2)cc1 +496872,Cc1ccc(CNC(=O)c2cccc(CNC(=O)Nc3cc4c(cc3)N(C)C(=O)CC4)c2)cc1,457.22342,[M+H]+,20.0,val,Cc1ccc(CNC(=O)c2cccc(CNC(=O)Nc3ccc4c(c3)CCC(=O)N4C)c2)cc1 +496873,Cc1ccc(CNC(=O)c2cccc(CNC(=O)Nc3cc4c(cc3)N(C)C(=O)CC4)c2)cc1,457.22342,[M+H]+,20.0,val,Cc1ccc(CNC(=O)c2cccc(CNC(=O)Nc3ccc4c(c3)CCC(=O)N4C)c2)cc1 +496874,Cc1ccc(CNC(=O)c2cccc(CNC(=O)Nc3cc4c(cc3)N(C)C(=O)CC4)c2)cc1,457.22342,[M+H]+,60.0,val,Cc1ccc(CNC(=O)c2cccc(CNC(=O)Nc3ccc4c(c3)CCC(=O)N4C)c2)cc1 +496875,Cc1ccc(CNC(=O)c2cccc(CNC(=O)Nc3cc4c(cc3)N(C)C(=O)CC4)c2)cc1,457.22342,[M+H]+,15.0,val,Cc1ccc(CNC(=O)c2cccc(CNC(=O)Nc3ccc4c(c3)CCC(=O)N4C)c2)cc1 +496876,Cc1ccc(CNC(=O)c2cccc(CNC(=O)Nc3cc4c(cc3)N(C)C(=O)CC4)c2)cc1,457.22342,[M+H]+,20.0,val,Cc1ccc(CNC(=O)c2cccc(CNC(=O)Nc3ccc4c(c3)CCC(=O)N4C)c2)cc1 +496877,Cc1ccc(CNC(=O)c2cccc(CNC(=O)Nc3cc4c(cc3)N(C)C(=O)CC4)c2)cc1,457.22342,[M+H]+,45.0,val,Cc1ccc(CNC(=O)c2cccc(CNC(=O)Nc3ccc4c(c3)CCC(=O)N4C)c2)cc1 +496878,Cc1ccc(CNC(=O)c2cccc(CNC(=O)Nc3cc4c(cc3)N(C)C(=O)CC4)c2)cc1,457.22342,[M+H]+,60.0,val,Cc1ccc(CNC(=O)c2cccc(CNC(=O)Nc3ccc4c(c3)CCC(=O)N4C)c2)cc1 +496879,Cc1ccc(CNC(=O)c2cccc(CNC(=O)Nc3cc4c(cc3)N(C)C(=O)CC4)c2)cc1,457.22342,[M+H]+,20.0,val,Cc1ccc(CNC(=O)c2cccc(CNC(=O)Nc3ccc4c(c3)CCC(=O)N4C)c2)cc1 +496880,Cc1ccc(CNC(=O)c2cccc(CNC(=O)Nc3cc4c(cc3)N(C)C(=O)CC4)c2)cc1,474.24996,[M+NH4]+,15.0,val,Cc1ccc(CNC(=O)c2cccc(CNC(=O)Nc3ccc4c(c3)CCC(=O)N4C)c2)cc1 +496881,Cc1ccc(CNC(=O)c2cccc(CNC(=O)Nc3cc4c(cc3)N(C)C(=O)CC4)c2)cc1,474.24996,[M+NH4]+,15.0,val,Cc1ccc(CNC(=O)c2cccc(CNC(=O)Nc3ccc4c(c3)CCC(=O)N4C)c2)cc1 +496882,Cc1ccc(CNC(=O)c2cccc(CNC(=O)Nc3cc4c(cc3)N(C)C(=O)CC4)c2)cc1,474.24996,[M+NH4]+,20.0,val,Cc1ccc(CNC(=O)c2cccc(CNC(=O)Nc3ccc4c(c3)CCC(=O)N4C)c2)cc1 +496883,Cc1ccc(CNC(=O)c2cccc(CNC(=O)Nc3cc4c(cc3)N(C)C(=O)CC4)c2)cc1,474.24996,[M+NH4]+,60.0,val,Cc1ccc(CNC(=O)c2cccc(CNC(=O)Nc3ccc4c(c3)CCC(=O)N4C)c2)cc1 +496884,Cc1ccc(CNC(=O)c2cccc(CNC(=O)Nc3cc4c(cc3)N(C)C(=O)CC4)c2)cc1,474.24996,[M+NH4]+,15.0,val,Cc1ccc(CNC(=O)c2cccc(CNC(=O)Nc3ccc4c(c3)CCC(=O)N4C)c2)cc1 +496885,C=CS(=O)(=O)Nc1ccccc1-c1ccc(C(=O)N2CCC(O)(Cn3cnc4c(cnn4C)c3=O)CC2)cc1,547.17691,[M-H]-,20.0,val,C=CS(=O)(=O)Nc1ccccc1-c1ccc(C(=O)N2CCC(O)(Cn3cnc4c(cnn4C)c3=O)CC2)cc1 +496886,C=CS(=O)(=O)Nc1ccccc1-c1ccc(C(=O)N2CCC(O)(Cn3cnc4c(cnn4C)c3=O)CC2)cc1,547.17691,[M-H]-,20.0,val,C=CS(=O)(=O)Nc1ccccc1-c1ccc(C(=O)N2CCC(O)(Cn3cnc4c(cnn4C)c3=O)CC2)cc1 +496887,C=CS(=O)(=O)Nc1ccccc1-c1ccc(C(=O)N2CCC(O)(Cn3cnc4c(cnn4C)c3=O)CC2)cc1,547.17691,[M-H]-,60.0,val,C=CS(=O)(=O)Nc1ccccc1-c1ccc(C(=O)N2CCC(O)(Cn3cnc4c(cnn4C)c3=O)CC2)cc1 +496888,C=CS(=O)(=O)Nc1ccccc1-c1ccc(C(=O)N2CCC(O)(Cn3cnc4c(cnn4C)c3=O)CC2)cc1,547.17691,[M-H]-,20.0,val,C=CS(=O)(=O)Nc1ccccc1-c1ccc(C(=O)N2CCC(O)(Cn3cnc4c(cnn4C)c3=O)CC2)cc1 +496889,C=CS(=O)(=O)Nc1ccccc1-c1ccc(C(=O)N2CCC(O)(Cn3cnc4c(cnn4C)c3=O)CC2)cc1,547.17691,[M-H]-,45.0,val,C=CS(=O)(=O)Nc1ccccc1-c1ccc(C(=O)N2CCC(O)(Cn3cnc4c(cnn4C)c3=O)CC2)cc1 +496890,C=CS(=O)(=O)Nc1ccccc1-c1ccc(C(=O)N2CCC(O)(Cn3cnc4c(cnn4C)c3=O)CC2)cc1,547.17691,[M-H]-,60.0,val,C=CS(=O)(=O)Nc1ccccc1-c1ccc(C(=O)N2CCC(O)(Cn3cnc4c(cnn4C)c3=O)CC2)cc1 +496891,C=CS(=O)(=O)Nc1ccccc1-c1ccc(C(=O)N2CCC(O)(Cn3cnc4c(cnn4C)c3=O)CC2)cc1,547.17691,[M-H]-,20.0,val,C=CS(=O)(=O)Nc1ccccc1-c1ccc(C(=O)N2CCC(O)(Cn3cnc4c(cnn4C)c3=O)CC2)cc1 +496892,C=CS(=O)(=O)Nc1ccccc1-c1ccc(C(=O)N2CCC(O)(Cn3cnc4c(cnn4C)c3=O)CC2)cc1,547.17691,[M-H]-,45.0,val,C=CS(=O)(=O)Nc1ccccc1-c1ccc(C(=O)N2CCC(O)(Cn3cnc4c(cnn4C)c3=O)CC2)cc1 +496893,C=CS(=O)(=O)Nc1ccccc1-c1ccc(C(=O)N2CCC(O)(Cn3cnc4c(cnn4C)c3=O)CC2)cc1,549.19146,[M+H]+,30.0,val,C=CS(=O)(=O)Nc1ccccc1-c1ccc(C(=O)N2CCC(O)(Cn3cnc4c(cnn4C)c3=O)CC2)cc1 +496894,C=CS(=O)(=O)Nc1ccccc1-c1ccc(C(=O)N2CCC(O)(Cn3cnc4c(cnn4C)c3=O)CC2)cc1,549.19146,[M+H]+,30.0,val,C=CS(=O)(=O)Nc1ccccc1-c1ccc(C(=O)N2CCC(O)(Cn3cnc4c(cnn4C)c3=O)CC2)cc1 +496895,C=CS(=O)(=O)Nc1ccccc1-c1ccc(C(=O)N2CCC(O)(Cn3cnc4c(cnn4C)c3=O)CC2)cc1,549.19146,[M+H]+,20.0,val,C=CS(=O)(=O)Nc1ccccc1-c1ccc(C(=O)N2CCC(O)(Cn3cnc4c(cnn4C)c3=O)CC2)cc1 +496896,C=CS(=O)(=O)Nc1ccccc1-c1ccc(C(=O)N2CCC(O)(Cn3cnc4c(cnn4C)c3=O)CC2)cc1,549.19146,[M+H]+,60.0,val,C=CS(=O)(=O)Nc1ccccc1-c1ccc(C(=O)N2CCC(O)(Cn3cnc4c(cnn4C)c3=O)CC2)cc1 +496897,C=CS(=O)(=O)Nc1ccccc1-c1ccc(C(=O)N2CCC(O)(Cn3cnc4c(cnn4C)c3=O)CC2)cc1,549.19146,[M+H]+,30.0,val,C=CS(=O)(=O)Nc1ccccc1-c1ccc(C(=O)N2CCC(O)(Cn3cnc4c(cnn4C)c3=O)CC2)cc1 +496898,COc1c(O)ccc(/C=C/C(=O)O[C@@H]2[C@H](O)C[C@@](O)(C(=O)O)C[C@H]2OC(=O)/C=C/c2cc(OC)c(O)cc2)c1,543.1508,[M-H]-,20.0,val,COc1cc(/C=C/C(=O)O[C@@H]2[C@H](O)C[C@@](O)(C(=O)O)C[C@H]2OC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O +496899,COc1c(O)ccc(/C=C/C(=O)O[C@@H]2[C@H](O)C[C@@](O)(C(=O)O)C[C@H]2OC(=O)/C=C/c2cc(OC)c(O)cc2)c1,543.1508,[M-H]-,20.0,val,COc1cc(/C=C/C(=O)O[C@@H]2[C@H](O)C[C@@](O)(C(=O)O)C[C@H]2OC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O +496900,COc1c(O)ccc(/C=C/C(=O)O[C@@H]2[C@H](O)C[C@@](O)(C(=O)O)C[C@H]2OC(=O)/C=C/c2cc(OC)c(O)cc2)c1,543.1508,[M-H]-,60.0,val,COc1cc(/C=C/C(=O)O[C@@H]2[C@H](O)C[C@@](O)(C(=O)O)C[C@H]2OC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O +496901,COc1c(O)ccc(/C=C/C(=O)O[C@@H]2[C@H](O)C[C@@](O)(C(=O)O)C[C@H]2OC(=O)/C=C/c2cc(OC)c(O)cc2)c1,543.1508,[M-H]-,30.0,val,COc1cc(/C=C/C(=O)O[C@@H]2[C@H](O)C[C@@](O)(C(=O)O)C[C@H]2OC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O +496902,COc1c(O)ccc(/C=C/C(=O)O[C@@H]2[C@H](O)C[C@@](O)(C(=O)O)C[C@H]2OC(=O)/C=C/c2cc(OC)c(O)cc2)c1,543.1508,[M-H]-,20.0,val,COc1cc(/C=C/C(=O)O[C@@H]2[C@H](O)C[C@@](O)(C(=O)O)C[C@H]2OC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O +496903,COc1c(O)ccc(/C=C/C(=O)O[C@@H]2[C@H](O)C[C@@](O)(C(=O)O)C[C@H]2OC(=O)/C=C/c2cc(OC)c(O)cc2)c1,545.16535,[M+H]+,20.0,val,COc1cc(/C=C/C(=O)O[C@@H]2[C@H](O)C[C@@](O)(C(=O)O)C[C@H]2OC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O +496904,COc1c(O)ccc(/C=C/C(=O)O[C@@H]2[C@H](O)C[C@@](O)(C(=O)O)C[C@H]2OC(=O)/C=C/c2cc(OC)c(O)cc2)c1,545.16535,[M+H]+,20.0,val,COc1cc(/C=C/C(=O)O[C@@H]2[C@H](O)C[C@@](O)(C(=O)O)C[C@H]2OC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O +496905,COc1c(O)ccc(/C=C/C(=O)O[C@@H]2[C@H](O)C[C@@](O)(C(=O)O)C[C@H]2OC(=O)/C=C/c2cc(OC)c(O)cc2)c1,545.16535,[M+H]+,60.0,val,COc1cc(/C=C/C(=O)O[C@@H]2[C@H](O)C[C@@](O)(C(=O)O)C[C@H]2OC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O +496906,COc1c(O)ccc(/C=C/C(=O)O[C@@H]2[C@H](O)C[C@@](O)(C(=O)O)C[C@H]2OC(=O)/C=C/c2cc(OC)c(O)cc2)c1,545.16535,[M+H]+,15.0,val,COc1cc(/C=C/C(=O)O[C@@H]2[C@H](O)C[C@@](O)(C(=O)O)C[C@H]2OC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O +496907,COc1c(O)ccc(/C=C/C(=O)O[C@@H]2[C@H](O)C[C@@](O)(C(=O)O)C[C@H]2OC(=O)/C=C/c2cc(OC)c(O)cc2)c1,545.16535,[M+H]+,20.0,val,COc1cc(/C=C/C(=O)O[C@@H]2[C@H](O)C[C@@](O)(C(=O)O)C[C@H]2OC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O +496908,Cc1nc(-c2c(C3CCC3)cc(C)c(C(=O)N3CCC(c4ccc(C#N)cc4)CC3)c2)n[nH]1,440.24449,[M+H]+,20.0,val,Cc1nc(-c2cc(C(=O)N3CCC(c4ccc(C#N)cc4)CC3)c(C)cc2C2CCC2)n[nH]1 +496909,Cc1nc(-c2c(C3CCC3)cc(C)c(C(=O)N3CCC(c4ccc(C#N)cc4)CC3)c2)n[nH]1,440.24449,[M+H]+,20.0,val,Cc1nc(-c2cc(C(=O)N3CCC(c4ccc(C#N)cc4)CC3)c(C)cc2C2CCC2)n[nH]1 +496910,Cc1nc(-c2c(C3CCC3)cc(C)c(C(=O)N3CCC(c4ccc(C#N)cc4)CC3)c2)n[nH]1,440.24449,[M+H]+,60.0,val,Cc1nc(-c2cc(C(=O)N3CCC(c4ccc(C#N)cc4)CC3)c(C)cc2C2CCC2)n[nH]1 +496911,Cc1nc(-c2c(C3CCC3)cc(C)c(C(=O)N3CCC(c4ccc(C#N)cc4)CC3)c2)n[nH]1,440.24449,[M+H]+,45.0,val,Cc1nc(-c2cc(C(=O)N3CCC(c4ccc(C#N)cc4)CC3)c(C)cc2C2CCC2)n[nH]1 +496912,Cc1nc(-c2c(C3CCC3)cc(C)c(C(=O)N3CCC(c4ccc(C#N)cc4)CC3)c2)n[nH]1,440.24449,[M+H]+,60.0,val,Cc1nc(-c2cc(C(=O)N3CCC(c4ccc(C#N)cc4)CC3)c(C)cc2C2CCC2)n[nH]1 +496913,Cc1nc(-c2c(C3CCC3)cc(C)c(C(=O)N3CCC(c4ccc(C#N)cc4)CC3)c2)n[nH]1,440.24449,[M+H]+,45.0,val,Cc1nc(-c2cc(C(=O)N3CCC(c4ccc(C#N)cc4)CC3)c(C)cc2C2CCC2)n[nH]1 +496914,Cc1nc(-c2c(C3CCC3)cc(C)c(C(=O)N3CCC(c4ccc(C#N)cc4)CC3)c2)n[nH]1,440.24449,[M+H]+,20.0,val,Cc1nc(-c2cc(C(=O)N3CCC(c4ccc(C#N)cc4)CC3)c(C)cc2C2CCC2)n[nH]1 +496915,Cc1nc(-c2c(C3CCC3)cc(C)c(C(=O)N3CCC(c4ccc(C#N)cc4)CC3)c2)n[nH]1,440.24449,[M+H]+,20.0,val,Cc1nc(-c2cc(C(=O)N3CCC(c4ccc(C#N)cc4)CC3)c(C)cc2C2CCC2)n[nH]1 +496916,Cc1nc(-c2c(C3CCC3)cc(C)c(C(=O)N3CCC(c4ccc(C#N)cc4)CC3)c2)n[nH]1,440.24449,[M+H]+,60.0,val,Cc1nc(-c2cc(C(=O)N3CCC(c4ccc(C#N)cc4)CC3)c(C)cc2C2CCC2)n[nH]1 +496917,Cc1nc(-c2c(C3CCC3)cc(C)c(C(=O)N3CCC(c4ccc(C#N)cc4)CC3)c2)n[nH]1,440.24449,[M+H]+,20.0,val,Cc1nc(-c2cc(C(=O)N3CCC(c4ccc(C#N)cc4)CC3)c(C)cc2C2CCC2)n[nH]1 +496918,Cc1nc(-c2c(C3CCC3)cc(C)c(C(=O)N3CCC(c4ccc(C#N)cc4)CC3)c2)n[nH]1,440.24449,[M+H]+,45.0,val,Cc1nc(-c2cc(C(=O)N3CCC(c4ccc(C#N)cc4)CC3)c(C)cc2C2CCC2)n[nH]1 +496919,Nc1c2c(-c3cc(OCc4ccccc4)ccc3)cn(C3CC(CN4CCC4)C3)c2ncn1,440.24449,[M+H]+,20.0,val,Nc1ncnc2c1c(-c1cccc(OCc3ccccc3)c1)cn2C1CC(CN2CCC2)C1 +496920,Nc1c2c(-c3cc(OCc4ccccc4)ccc3)cn(C3CC(CN4CCC4)C3)c2ncn1,440.24449,[M+H]+,20.0,val,Nc1ncnc2c1c(-c1cccc(OCc3ccccc3)c1)cn2C1CC(CN2CCC2)C1 +496921,Nc1c2c(-c3cc(OCc4ccccc4)ccc3)cn(C3CC(CN4CCC4)C3)c2ncn1,440.24449,[M+H]+,60.0,val,Nc1ncnc2c1c(-c1cccc(OCc3ccccc3)c1)cn2C1CC(CN2CCC2)C1 +496922,Nc1c2c(-c3cc(OCc4ccccc4)ccc3)cn(C3CC(CN4CCC4)C3)c2ncn1,440.24449,[M+H]+,20.0,val,Nc1ncnc2c1c(-c1cccc(OCc3ccccc3)c1)cn2C1CC(CN2CCC2)C1 +496923,Nc1c2c(-c3cc(OCc4ccccc4)ccc3)cn(C3CC(CN4CCC4)C3)c2ncn1,440.24449,[M+H]+,45.0,val,Nc1ncnc2c1c(-c1cccc(OCc3ccccc3)c1)cn2C1CC(CN2CCC2)C1 +496924,CN(C)c1ccc(C(CNc2c(C#N)nc(Cc3cccc4ccccc34)o2)N(C)C)cc1,440.24449,[M+H]+,20.0,val,CN(C)c1ccc(C(CNc2oc(Cc3cccc4ccccc34)nc2C#N)N(C)C)cc1 +496925,CN(C)c1ccc(C(CNc2c(C#N)nc(Cc3cccc4ccccc34)o2)N(C)C)cc1,440.24449,[M+H]+,20.0,val,CN(C)c1ccc(C(CNc2oc(Cc3cccc4ccccc34)nc2C#N)N(C)C)cc1 +496926,CN(C)c1ccc(C(CNc2c(C#N)nc(Cc3cccc4ccccc34)o2)N(C)C)cc1,440.24449,[M+H]+,60.0,val,CN(C)c1ccc(C(CNc2oc(Cc3cccc4ccccc34)nc2C#N)N(C)C)cc1 +496927,CN(C)c1ccc(C(CNc2c(C#N)nc(Cc3cccc4ccccc34)o2)N(C)C)cc1,440.24449,[M+H]+,20.0,val,CN(C)c1ccc(C(CNc2oc(Cc3cccc4ccccc34)nc2C#N)N(C)C)cc1 +496928,CN(C)c1ccc(C(CNc2c(C#N)nc(Cc3cccc4ccccc34)o2)N(C)C)cc1,440.24449,[M+H]+,45.0,val,CN(C)c1ccc(C(CNc2oc(Cc3cccc4ccccc34)nc2C#N)N(C)C)cc1 +496929,CCOC(=O)CCN(C(=O)c1cc2c(cc1)n(C)c(CNc1ccc(C(=N)N)cc1)n2)c1ccccn1,544.23139,[M+FA]-,20.0,val,CCOC(=O)CCN(C(=O)c1ccc2c(c1)nc(CNc1ccc(C(=N)N)cc1)n2C)c1ccccn1 +496930,CCOC(=O)CCN(C(=O)c1cc2c(cc1)n(C)c(CNc1ccc(C(=N)N)cc1)n2)c1ccccn1,544.23139,[M+FA]-,20.0,val,CCOC(=O)CCN(C(=O)c1ccc2c(c1)nc(CNc1ccc(C(=N)N)cc1)n2C)c1ccccn1 +496931,CCOC(=O)CCN(C(=O)c1cc2c(cc1)n(C)c(CNc1ccc(C(=N)N)cc1)n2)c1ccccn1,544.23139,[M+FA]-,60.0,val,CCOC(=O)CCN(C(=O)c1ccc2c(c1)nc(CNc1ccc(C(=N)N)cc1)n2C)c1ccccn1 +496932,CCOC(=O)CCN(C(=O)c1cc2c(cc1)n(C)c(CNc1ccc(C(=N)N)cc1)n2)c1ccccn1,544.23139,[M+FA]-,15.0,val,CCOC(=O)CCN(C(=O)c1ccc2c(c1)nc(CNc1ccc(C(=N)N)cc1)n2C)c1ccccn1 +496933,CCOC(=O)CCN(C(=O)c1cc2c(cc1)n(C)c(CNc1ccc(C(=N)N)cc1)n2)c1ccccn1,544.23139,[M+FA]-,20.0,val,CCOC(=O)CCN(C(=O)c1ccc2c(c1)nc(CNc1ccc(C(=N)N)cc1)n2C)c1ccccn1 +496934,CCOC(=O)CCN(C(=O)c1cc2c(cc1)n(C)c(CNc1ccc(C(=N)N)cc1)n2)c1ccccn1,500.24046,[M+H]+,20.0,val,CCOC(=O)CCN(C(=O)c1ccc2c(c1)nc(CNc1ccc(C(=N)N)cc1)n2C)c1ccccn1 +496935,CCOC(=O)CCN(C(=O)c1cc2c(cc1)n(C)c(CNc1ccc(C(=N)N)cc1)n2)c1ccccn1,500.24046,[M+H]+,20.0,val,CCOC(=O)CCN(C(=O)c1ccc2c(c1)nc(CNc1ccc(C(=N)N)cc1)n2C)c1ccccn1 +496936,CCOC(=O)CCN(C(=O)c1cc2c(cc1)n(C)c(CNc1ccc(C(=N)N)cc1)n2)c1ccccn1,500.24046,[M+H]+,60.0,val,CCOC(=O)CCN(C(=O)c1ccc2c(c1)nc(CNc1ccc(C(=N)N)cc1)n2C)c1ccccn1 +496937,CCOC(=O)CCN(C(=O)c1cc2c(cc1)n(C)c(CNc1ccc(C(=N)N)cc1)n2)c1ccccn1,500.24046,[M+H]+,15.0,val,CCOC(=O)CCN(C(=O)c1ccc2c(c1)nc(CNc1ccc(C(=N)N)cc1)n2C)c1ccccn1 +496938,CCOC(=O)CCN(C(=O)c1cc2c(cc1)n(C)c(CNc1ccc(C(=N)N)cc1)n2)c1ccccn1,500.24046,[M+H]+,20.0,val,CCOC(=O)CCN(C(=O)c1ccc2c(c1)nc(CNc1ccc(C(=N)N)cc1)n2C)c1ccccn1 +496939,CCOC(=O)[C@@]12CCCC=C1N(Cc1ccc(-c3ccccc3)cc1)C(=O)[C@H]2CC(=O)NC,447.22783,[M+H]+,20.0,val,CCOC(=O)[C@@]12CCCC=C1N(Cc1ccc(-c3ccccc3)cc1)C(=O)[C@H]2CC(=O)NC +496940,CCOC(=O)[C@@]12CCCC=C1N(Cc1ccc(-c3ccccc3)cc1)C(=O)[C@H]2CC(=O)NC,447.22783,[M+H]+,20.0,val,CCOC(=O)[C@@]12CCCC=C1N(Cc1ccc(-c3ccccc3)cc1)C(=O)[C@H]2CC(=O)NC +496941,CCOC(=O)[C@@]12CCCC=C1N(Cc1ccc(-c3ccccc3)cc1)C(=O)[C@H]2CC(=O)NC,447.22783,[M+H]+,60.0,val,CCOC(=O)[C@@]12CCCC=C1N(Cc1ccc(-c3ccccc3)cc1)C(=O)[C@H]2CC(=O)NC +496942,CCOC(=O)[C@@]12CCCC=C1N(Cc1ccc(-c3ccccc3)cc1)C(=O)[C@H]2CC(=O)NC,447.22783,[M+H]+,30.0,val,CCOC(=O)[C@@]12CCCC=C1N(Cc1ccc(-c3ccccc3)cc1)C(=O)[C@H]2CC(=O)NC +496943,CCOC(=O)[C@@]12CCCC=C1N(Cc1ccc(-c3ccccc3)cc1)C(=O)[C@H]2CC(=O)NC,447.22783,[M+H]+,20.0,val,CCOC(=O)[C@@]12CCCC=C1N(Cc1ccc(-c3ccccc3)cc1)C(=O)[C@H]2CC(=O)NC +496944,CCOC(=O)[C@@]12CCCC=C1N(Cc1ccc(-c3ccccc3)cc1)C(=O)[C@H]2CC(=O)NC,447.22783,[M+H]+,60.0,val,CCOC(=O)[C@@]12CCCC=C1N(Cc1ccc(-c3ccccc3)cc1)C(=O)[C@H]2CC(=O)NC +496945,CCOC(=O)[C@@]12CCCC=C1N(Cc1ccc(-c3ccccc3)cc1)C(=O)[C@H]2CC(=O)NC,447.22783,[M+H]+,30.0,val,CCOC(=O)[C@@]12CCCC=C1N(Cc1ccc(-c3ccccc3)cc1)C(=O)[C@H]2CC(=O)NC +496946,CCOC(=O)[C@@]12CCCC=C1N(Cc1ccc(-c3ccccc3)cc1)C(=O)[C@H]2CC(=O)NC,447.22783,[M+H]+,20.0,val,CCOC(=O)[C@@]12CCCC=C1N(Cc1ccc(-c3ccccc3)cc1)C(=O)[C@H]2CC(=O)NC +496947,CCOC(=O)[C@@]12CCCC=C1N(Cc1ccc(-c3ccccc3)cc1)C(=O)[C@H]2CC(=O)NC,469.20977,[M+Na]+,20.0,val,CCOC(=O)[C@@]12CCCC=C1N(Cc1ccc(-c3ccccc3)cc1)C(=O)[C@H]2CC(=O)NC +496948,CCOC(=O)[C@@]12CCCC=C1N(Cc1ccc(-c3ccccc3)cc1)C(=O)[C@H]2CC(=O)NC,469.20977,[M+Na]+,20.0,val,CCOC(=O)[C@@]12CCCC=C1N(Cc1ccc(-c3ccccc3)cc1)C(=O)[C@H]2CC(=O)NC +496949,OC(COc1ccc(-c2ccccc2)cc1)CN1CCN(Cc2ccc3c(c2)OCO3)CC1,447.22783,[M+H]+,20.0,val,OC(COc1ccc(-c2ccccc2)cc1)CN1CCN(Cc2ccc3c(c2)OCO3)CC1 +496950,OC(COc1ccc(-c2ccccc2)cc1)CN1CCN(Cc2ccc3c(c2)OCO3)CC1,447.22783,[M+H]+,20.0,val,OC(COc1ccc(-c2ccccc2)cc1)CN1CCN(Cc2ccc3c(c2)OCO3)CC1 +496951,OC(COc1ccc(-c2ccccc2)cc1)CN1CCN(Cc2ccc3c(c2)OCO3)CC1,447.22783,[M+H]+,60.0,val,OC(COc1ccc(-c2ccccc2)cc1)CN1CCN(Cc2ccc3c(c2)OCO3)CC1 +496952,OC(COc1ccc(-c2ccccc2)cc1)CN1CCN(Cc2ccc3c(c2)OCO3)CC1,447.22783,[M+H]+,30.0,val,OC(COc1ccc(-c2ccccc2)cc1)CN1CCN(Cc2ccc3c(c2)OCO3)CC1 +496953,OC(COc1ccc(-c2ccccc2)cc1)CN1CCN(Cc2ccc3c(c2)OCO3)CC1,447.22783,[M+H]+,20.0,val,OC(COc1ccc(-c2ccccc2)cc1)CN1CCN(Cc2ccc3c(c2)OCO3)CC1 +496954,OC(COc1ccc(-c2ccccc2)cc1)CN1CCN(Cc2ccc3c(c2)OCO3)CC1,447.22783,[M+H]+,30.0,val,OC(COc1ccc(-c2ccccc2)cc1)CN1CCN(Cc2ccc3c(c2)OCO3)CC1 +496955,OC(COc1ccc(-c2ccccc2)cc1)CN1CCN(Cc2ccc3c(c2)OCO3)CC1,447.22783,[M+H]+,60.0,val,OC(COc1ccc(-c2ccccc2)cc1)CN1CCN(Cc2ccc3c(c2)OCO3)CC1 +496956,OC(COc1ccc(-c2ccccc2)cc1)CN1CCN(Cc2ccc3c(c2)OCO3)CC1,447.22783,[M+H]+,20.0,val,OC(COc1ccc(-c2ccccc2)cc1)CN1CCN(Cc2ccc3c(c2)OCO3)CC1 +496957,O=C(CCCCCCC(=O)N/N=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1)NO,457.22451,[M-H]-,20.0,val,O=C(CCCCCCC(=O)N/N=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1)NO +496958,O=C(CCCCCCC(=O)N/N=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1)NO,457.22451,[M-H]-,20.0,val,O=C(CCCCCCC(=O)N/N=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1)NO +496959,O=C(CCCCCCC(=O)N/N=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1)NO,457.22451,[M-H]-,60.0,val,O=C(CCCCCCC(=O)N/N=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1)NO +496960,O=C(CCCCCCC(=O)N/N=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1)NO,457.22451,[M-H]-,30.0,val,O=C(CCCCCCC(=O)N/N=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1)NO +496961,O=C(CCCCCCC(=O)N/N=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1)NO,457.22451,[M-H]-,20.0,val,O=C(CCCCCCC(=O)N/N=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1)NO +496962,O=C(CCCCCCC(=O)N/N=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1)NO,457.22451,[M-H]-,60.0,val,O=C(CCCCCCC(=O)N/N=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1)NO +496963,O=C(CCCCCCC(=O)N/N=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1)NO,457.22451,[M-H]-,30.0,val,O=C(CCCCCCC(=O)N/N=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1)NO +496964,O=C(CCCCCCC(=O)N/N=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1)NO,457.22451,[M-H]-,20.0,val,O=C(CCCCCCC(=O)N/N=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1)NO +496965,O=C(CCCCCCC(=O)N/N=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1)NO,459.23907,[M+H]+,20.0,val,O=C(CCCCCCC(=O)N/N=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1)NO +496966,O=C(CCCCCCC(=O)N/N=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1)NO,459.23907,[M+H]+,20.0,val,O=C(CCCCCCC(=O)N/N=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1)NO +496967,O=C(CCCCCCC(=O)N/N=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1)NO,459.23907,[M+H]+,60.0,val,O=C(CCCCCCC(=O)N/N=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1)NO +496968,O=C(CCCCCCC(=O)N/N=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1)NO,459.23907,[M+H]+,30.0,val,O=C(CCCCCCC(=O)N/N=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1)NO +496969,O=C(CCCCCCC(=O)N/N=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1)NO,459.23907,[M+H]+,20.0,val,O=C(CCCCCCC(=O)N/N=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1)NO +496970,O=C(CCCCCCC(=O)N/N=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1)NO,459.23907,[M+H]+,60.0,val,O=C(CCCCCCC(=O)N/N=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1)NO +496971,O=C(CCCCCCC(=O)N/N=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1)NO,459.23907,[M+H]+,30.0,val,O=C(CCCCCCC(=O)N/N=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1)NO +496972,O=C(CCCCCCC(=O)N/N=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1)NO,459.23907,[M+H]+,20.0,val,O=C(CCCCCCC(=O)N/N=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1)NO +496973,COCCN1C(=O)c2ccccc2C(C(=O)NCCc2c[nH]c3ccccc23)C12CCCC2,444.22927,[M-H]-,20.0,val,COCCN1C(=O)c2ccccc2C(C(=O)NCCc2c[nH]c3ccccc23)C12CCCC2 +496974,COCCN1C(=O)c2ccccc2C(C(=O)NCCc2c[nH]c3ccccc23)C12CCCC2,444.22927,[M-H]-,20.0,val,COCCN1C(=O)c2ccccc2C(C(=O)NCCc2c[nH]c3ccccc23)C12CCCC2 +496975,COCCN1C(=O)c2ccccc2C(C(=O)NCCc2c[nH]c3ccccc23)C12CCCC2,444.22927,[M-H]-,60.0,val,COCCN1C(=O)c2ccccc2C(C(=O)NCCc2c[nH]c3ccccc23)C12CCCC2 +496976,COCCN1C(=O)c2ccccc2C(C(=O)NCCc2c[nH]c3ccccc23)C12CCCC2,444.22927,[M-H]-,30.0,val,COCCN1C(=O)c2ccccc2C(C(=O)NCCc2c[nH]c3ccccc23)C12CCCC2 +496977,COCCN1C(=O)c2ccccc2C(C(=O)NCCc2c[nH]c3ccccc23)C12CCCC2,444.22927,[M-H]-,20.0,val,COCCN1C(=O)c2ccccc2C(C(=O)NCCc2c[nH]c3ccccc23)C12CCCC2 +496978,COCCN1C(=O)c2ccccc2C(C(=O)NCCc2c[nH]c3ccccc23)C12CCCC2,490.23474,[M+FA]-,20.0,val,COCCN1C(=O)c2ccccc2C(C(=O)NCCc2c[nH]c3ccccc23)C12CCCC2 +496979,COCCN1C(=O)c2ccccc2C(C(=O)NCCc2c[nH]c3ccccc23)C12CCCC2,490.23474,[M+FA]-,20.0,val,COCCN1C(=O)c2ccccc2C(C(=O)NCCc2c[nH]c3ccccc23)C12CCCC2 +496980,COCCN1C(=O)c2ccccc2C(C(=O)NCCc2c[nH]c3ccccc23)C12CCCC2,490.23474,[M+FA]-,60.0,val,COCCN1C(=O)c2ccccc2C(C(=O)NCCc2c[nH]c3ccccc23)C12CCCC2 +496981,COCCN1C(=O)c2ccccc2C(C(=O)NCCc2c[nH]c3ccccc23)C12CCCC2,490.23474,[M+FA]-,15.0,val,COCCN1C(=O)c2ccccc2C(C(=O)NCCc2c[nH]c3ccccc23)C12CCCC2 +496982,COCCN1C(=O)c2ccccc2C(C(=O)NCCc2c[nH]c3ccccc23)C12CCCC2,490.23474,[M+FA]-,20.0,val,COCCN1C(=O)c2ccccc2C(C(=O)NCCc2c[nH]c3ccccc23)C12CCCC2 +496983,COCCN1C(=O)c2ccccc2C(C(=O)NCCc2c[nH]c3ccccc23)C12CCCC2,446.24382,[M+H]+,20.0,val,COCCN1C(=O)c2ccccc2C(C(=O)NCCc2c[nH]c3ccccc23)C12CCCC2 +496984,COCCN1C(=O)c2ccccc2C(C(=O)NCCc2c[nH]c3ccccc23)C12CCCC2,446.24382,[M+H]+,20.0,val,COCCN1C(=O)c2ccccc2C(C(=O)NCCc2c[nH]c3ccccc23)C12CCCC2 +496985,COCCN1C(=O)c2ccccc2C(C(=O)NCCc2c[nH]c3ccccc23)C12CCCC2,446.24382,[M+H]+,60.0,val,COCCN1C(=O)c2ccccc2C(C(=O)NCCc2c[nH]c3ccccc23)C12CCCC2 +496986,COCCN1C(=O)c2ccccc2C(C(=O)NCCc2c[nH]c3ccccc23)C12CCCC2,446.24382,[M+H]+,30.0,val,COCCN1C(=O)c2ccccc2C(C(=O)NCCc2c[nH]c3ccccc23)C12CCCC2 +496987,COCCN1C(=O)c2ccccc2C(C(=O)NCCc2c[nH]c3ccccc23)C12CCCC2,446.24382,[M+H]+,20.0,val,COCCN1C(=O)c2ccccc2C(C(=O)NCCc2c[nH]c3ccccc23)C12CCCC2 +496988,COCCN1C(=O)c2ccccc2C(C(=O)NCCc2c[nH]c3ccccc23)C12CCCC2,446.24382,[M+H]+,60.0,val,COCCN1C(=O)c2ccccc2C(C(=O)NCCc2c[nH]c3ccccc23)C12CCCC2 +496989,COCCN1C(=O)c2ccccc2C(C(=O)NCCc2c[nH]c3ccccc23)C12CCCC2,446.24382,[M+H]+,30.0,val,COCCN1C(=O)c2ccccc2C(C(=O)NCCc2c[nH]c3ccccc23)C12CCCC2 +496990,COCCN1C(=O)c2ccccc2C(C(=O)NCCc2c[nH]c3ccccc23)C12CCCC2,446.24382,[M+H]+,20.0,val,COCCN1C(=O)c2ccccc2C(C(=O)NCCc2c[nH]c3ccccc23)C12CCCC2 +496991,CCN(C/C=C/C#CC(C)(C)C)Cc1cc(OCc2cc(-c3cscc3)cs2)ccc1,450.19198,[M+H]+,20.0,val,CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OCc2cc(-c3ccsc3)cs2)c1 +496992,CCN(C/C=C/C#CC(C)(C)C)Cc1cc(OCc2cc(-c3cscc3)cs2)ccc1,450.19198,[M+H]+,20.0,val,CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OCc2cc(-c3ccsc3)cs2)c1 +496993,CCN(C/C=C/C#CC(C)(C)C)Cc1cc(OCc2cc(-c3cscc3)cs2)ccc1,450.19198,[M+H]+,60.0,val,CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OCc2cc(-c3ccsc3)cs2)c1 +496994,CCN(C/C=C/C#CC(C)(C)C)Cc1cc(OCc2cc(-c3cscc3)cs2)ccc1,450.19198,[M+H]+,30.0,val,CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OCc2cc(-c3ccsc3)cs2)c1 +496995,CCN(C/C=C/C#CC(C)(C)C)Cc1cc(OCc2cc(-c3cscc3)cs2)ccc1,450.19198,[M+H]+,20.0,val,CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OCc2cc(-c3ccsc3)cs2)c1 +496996,CCN(C/C=C/C#CC(C)(C)C)Cc1cc(OCc2cc(-c3cscc3)cs2)ccc1,450.19198,[M+H]+,60.0,val,CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OCc2cc(-c3ccsc3)cs2)c1 +496997,CCN(C/C=C/C#CC(C)(C)C)Cc1cc(OCc2cc(-c3cscc3)cs2)ccc1,450.19198,[M+H]+,30.0,val,CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OCc2cc(-c3ccsc3)cs2)c1 +496998,CCN(C/C=C/C#CC(C)(C)C)Cc1cc(OCc2cc(-c3cscc3)cs2)ccc1,450.19198,[M+H]+,20.0,val,CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OCc2cc(-c3ccsc3)cs2)c1 +496999,C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1,500.26427,[M]+,45.0,val,C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1 +497000,C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1,500.26427,[M]+,45.0,val,C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1 +497001,C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1,500.26427,[M]+,60.0,val,C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1 +497002,C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1,500.26427,[M]+,45.0,val,C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1 +497003,C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1,501.2721,[M+H]+,20.0,val,C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1 +497004,C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1,501.2721,[M+H]+,20.0,val,C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1 +497005,C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1,501.2721,[M+H]+,60.0,val,C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1 +497006,C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1,501.2721,[M+H]+,20.0,val,C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1 +497007,C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1,501.2721,[M+H]+,45.0,val,C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1 +497008,COC(=O)[C@@H](O)[C@H]1[C@@]2(C)CC3(O)[C@@H](C(=O)[C@H]2O)[C@]24O[C@]25CC(=O)O[C@@H](c2cocc2)[C@]5(C)CCC4[C@]13C,515.19227,[M-H]-,20.0,val,COC(=O)[C@@H](O)[C@H]1[C@@]2(C)CC3(O)[C@@H](C(=O)[C@H]2O)[C@]24O[C@]25CC(=O)O[C@@H](c2ccoc2)[C@]5(C)CCC4[C@]13C +497009,COC(=O)[C@@H](O)[C@H]1[C@@]2(C)CC3(O)[C@@H](C(=O)[C@H]2O)[C@]24O[C@]25CC(=O)O[C@@H](c2cocc2)[C@]5(C)CCC4[C@]13C,515.19227,[M-H]-,20.0,val,COC(=O)[C@@H](O)[C@H]1[C@@]2(C)CC3(O)[C@@H](C(=O)[C@H]2O)[C@]24O[C@]25CC(=O)O[C@@H](c2ccoc2)[C@]5(C)CCC4[C@]13C +497010,COC(=O)[C@@H](O)[C@H]1[C@@]2(C)CC3(O)[C@@H](C(=O)[C@H]2O)[C@]24O[C@]25CC(=O)O[C@@H](c2cocc2)[C@]5(C)CCC4[C@]13C,515.19227,[M-H]-,60.0,val,COC(=O)[C@@H](O)[C@H]1[C@@]2(C)CC3(O)[C@@H](C(=O)[C@H]2O)[C@]24O[C@]25CC(=O)O[C@@H](c2ccoc2)[C@]5(C)CCC4[C@]13C +497011,COC(=O)[C@@H](O)[C@H]1[C@@]2(C)CC3(O)[C@@H](C(=O)[C@H]2O)[C@]24O[C@]25CC(=O)O[C@@H](c2cocc2)[C@]5(C)CCC4[C@]13C,515.19227,[M-H]-,30.0,val,COC(=O)[C@@H](O)[C@H]1[C@@]2(C)CC3(O)[C@@H](C(=O)[C@H]2O)[C@]24O[C@]25CC(=O)O[C@@H](c2ccoc2)[C@]5(C)CCC4[C@]13C +497012,COC(=O)[C@@H](O)[C@H]1[C@@]2(C)CC3(O)[C@@H](C(=O)[C@H]2O)[C@]24O[C@]25CC(=O)O[C@@H](c2cocc2)[C@]5(C)CCC4[C@]13C,515.19227,[M-H]-,20.0,val,COC(=O)[C@@H](O)[C@H]1[C@@]2(C)CC3(O)[C@@H](C(=O)[C@H]2O)[C@]24O[C@]25CC(=O)O[C@@H](c2ccoc2)[C@]5(C)CCC4[C@]13C +497013,COC(=O)[C@@H](O)[C@H]1[C@@]2(C)CC3(O)[C@@H](C(=O)[C@H]2O)[C@]24O[C@]25CC(=O)O[C@@H](c2cocc2)[C@]5(C)CCC4[C@]13C,561.19775,[M+FA]-,20.0,val,COC(=O)[C@@H](O)[C@H]1[C@@]2(C)CC3(O)[C@@H](C(=O)[C@H]2O)[C@]24O[C@]25CC(=O)O[C@@H](c2ccoc2)[C@]5(C)CCC4[C@]13C +497014,COC(=O)[C@@H](O)[C@H]1[C@@]2(C)CC3(O)[C@@H](C(=O)[C@H]2O)[C@]24O[C@]25CC(=O)O[C@@H](c2cocc2)[C@]5(C)CCC4[C@]13C,561.19775,[M+FA]-,20.0,val,COC(=O)[C@@H](O)[C@H]1[C@@]2(C)CC3(O)[C@@H](C(=O)[C@H]2O)[C@]24O[C@]25CC(=O)O[C@@H](c2ccoc2)[C@]5(C)CCC4[C@]13C +497015,COC(=O)[C@@H](O)[C@H]1[C@@]2(C)CC3(O)[C@@H](C(=O)[C@H]2O)[C@]24O[C@]25CC(=O)O[C@@H](c2cocc2)[C@]5(C)CCC4[C@]13C,561.19775,[M+FA]-,60.0,val,COC(=O)[C@@H](O)[C@H]1[C@@]2(C)CC3(O)[C@@H](C(=O)[C@H]2O)[C@]24O[C@]25CC(=O)O[C@@H](c2ccoc2)[C@]5(C)CCC4[C@]13C +497016,COC(=O)[C@@H](O)[C@H]1[C@@]2(C)CC3(O)[C@@H](C(=O)[C@H]2O)[C@]24O[C@]25CC(=O)O[C@@H](c2cocc2)[C@]5(C)CCC4[C@]13C,561.19775,[M+FA]-,30.0,val,COC(=O)[C@@H](O)[C@H]1[C@@]2(C)CC3(O)[C@@H](C(=O)[C@H]2O)[C@]24O[C@]25CC(=O)O[C@@H](c2ccoc2)[C@]5(C)CCC4[C@]13C +497017,COC(=O)[C@@H](O)[C@H]1[C@@]2(C)CC3(O)[C@@H](C(=O)[C@H]2O)[C@]24O[C@]25CC(=O)O[C@@H](c2cocc2)[C@]5(C)CCC4[C@]13C,561.19775,[M+FA]-,20.0,val,COC(=O)[C@@H](O)[C@H]1[C@@]2(C)CC3(O)[C@@H](C(=O)[C@H]2O)[C@]24O[C@]25CC(=O)O[C@@H](c2ccoc2)[C@]5(C)CCC4[C@]13C +497018,COC(=O)[C@@H](O)[C@H]1[C@@]2(C)CC3(O)[C@@H](C(=O)[C@H]2O)[C@]24O[C@]25CC(=O)O[C@@H](c2cocc2)[C@]5(C)CCC4[C@]13C,517.20682,[M+H]+,20.0,val,COC(=O)[C@@H](O)[C@H]1[C@@]2(C)CC3(O)[C@@H](C(=O)[C@H]2O)[C@]24O[C@]25CC(=O)O[C@@H](c2ccoc2)[C@]5(C)CCC4[C@]13C +497019,COC(=O)[C@@H](O)[C@H]1[C@@]2(C)CC3(O)[C@@H](C(=O)[C@H]2O)[C@]24O[C@]25CC(=O)O[C@@H](c2cocc2)[C@]5(C)CCC4[C@]13C,517.20682,[M+H]+,20.0,val,COC(=O)[C@@H](O)[C@H]1[C@@]2(C)CC3(O)[C@@H](C(=O)[C@H]2O)[C@]24O[C@]25CC(=O)O[C@@H](c2ccoc2)[C@]5(C)CCC4[C@]13C +497020,COC(=O)[C@@H](O)[C@H]1[C@@]2(C)CC3(O)[C@@H](C(=O)[C@H]2O)[C@]24O[C@]25CC(=O)O[C@@H](c2cocc2)[C@]5(C)CCC4[C@]13C,517.20682,[M+H]+,60.0,val,COC(=O)[C@@H](O)[C@H]1[C@@]2(C)CC3(O)[C@@H](C(=O)[C@H]2O)[C@]24O[C@]25CC(=O)O[C@@H](c2ccoc2)[C@]5(C)CCC4[C@]13C +497021,COC(=O)[C@@H](O)[C@H]1[C@@]2(C)CC3(O)[C@@H](C(=O)[C@H]2O)[C@]24O[C@]25CC(=O)O[C@@H](c2cocc2)[C@]5(C)CCC4[C@]13C,517.20682,[M+H]+,30.0,val,COC(=O)[C@@H](O)[C@H]1[C@@]2(C)CC3(O)[C@@H](C(=O)[C@H]2O)[C@]24O[C@]25CC(=O)O[C@@H](c2ccoc2)[C@]5(C)CCC4[C@]13C +497022,COC(=O)[C@@H](O)[C@H]1[C@@]2(C)CC3(O)[C@@H](C(=O)[C@H]2O)[C@]24O[C@]25CC(=O)O[C@@H](c2cocc2)[C@]5(C)CCC4[C@]13C,517.20682,[M+H]+,20.0,val,COC(=O)[C@@H](O)[C@H]1[C@@]2(C)CC3(O)[C@@H](C(=O)[C@H]2O)[C@]24O[C@]25CC(=O)O[C@@H](c2ccoc2)[C@]5(C)CCC4[C@]13C +497023,COC(=O)[C@@H](O)[C@H]1[C@@]2(C)CC3(O)[C@@H](C(=O)[C@H]2O)[C@]24O[C@]25CC(=O)O[C@@H](c2cocc2)[C@]5(C)CCC4[C@]13C,534.23337,[M+NH4]+,20.0,val,COC(=O)[C@@H](O)[C@H]1[C@@]2(C)CC3(O)[C@@H](C(=O)[C@H]2O)[C@]24O[C@]25CC(=O)O[C@@H](c2ccoc2)[C@]5(C)CCC4[C@]13C +497024,COC(=O)[C@@H](O)[C@H]1[C@@]2(C)CC3(O)[C@@H](C(=O)[C@H]2O)[C@]24O[C@]25CC(=O)O[C@@H](c2cocc2)[C@]5(C)CCC4[C@]13C,534.23337,[M+NH4]+,20.0,val,COC(=O)[C@@H](O)[C@H]1[C@@]2(C)CC3(O)[C@@H](C(=O)[C@H]2O)[C@]24O[C@]25CC(=O)O[C@@H](c2ccoc2)[C@]5(C)CCC4[C@]13C +497025,COC(=O)[C@@H](O)[C@H]1[C@@]2(C)CC3(O)[C@@H](C(=O)[C@H]2O)[C@]24O[C@]25CC(=O)O[C@@H](c2cocc2)[C@]5(C)CCC4[C@]13C,534.23337,[M+NH4]+,60.0,val,COC(=O)[C@@H](O)[C@H]1[C@@]2(C)CC3(O)[C@@H](C(=O)[C@H]2O)[C@]24O[C@]25CC(=O)O[C@@H](c2ccoc2)[C@]5(C)CCC4[C@]13C +497026,COC(=O)[C@@H](O)[C@H]1[C@@]2(C)CC3(O)[C@@H](C(=O)[C@H]2O)[C@]24O[C@]25CC(=O)O[C@@H](c2cocc2)[C@]5(C)CCC4[C@]13C,534.23337,[M+NH4]+,15.0,val,COC(=O)[C@@H](O)[C@H]1[C@@]2(C)CC3(O)[C@@H](C(=O)[C@H]2O)[C@]24O[C@]25CC(=O)O[C@@H](c2ccoc2)[C@]5(C)CCC4[C@]13C +497027,COC(=O)[C@@H](O)[C@H]1[C@@]2(C)CC3(O)[C@@H](C(=O)[C@H]2O)[C@]24O[C@]25CC(=O)O[C@@H](c2cocc2)[C@]5(C)CCC4[C@]13C,534.23337,[M+NH4]+,20.0,val,COC(=O)[C@@H](O)[C@H]1[C@@]2(C)CC3(O)[C@@H](C(=O)[C@H]2O)[C@]24O[C@]25CC(=O)O[C@@H](c2ccoc2)[C@]5(C)CCC4[C@]13C +497028,Cc1c(-c2ccc(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C3(C#N)CC3)C(C)(C)C)cc2)scn1,522.21805,[M-H]-,20.0,val,Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(C#N)CC2)C(C)(C)C)cc1 +497029,Cc1c(-c2ccc(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C3(C#N)CC3)C(C)(C)C)cc2)scn1,522.21805,[M-H]-,20.0,val,Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(C#N)CC2)C(C)(C)C)cc1 +497030,Cc1c(-c2ccc(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C3(C#N)CC3)C(C)(C)C)cc2)scn1,522.21805,[M-H]-,60.0,val,Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(C#N)CC2)C(C)(C)C)cc1 +497031,Cc1c(-c2ccc(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C3(C#N)CC3)C(C)(C)C)cc2)scn1,522.21805,[M-H]-,30.0,val,Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(C#N)CC2)C(C)(C)C)cc1 +497032,Cc1c(-c2ccc(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C3(C#N)CC3)C(C)(C)C)cc2)scn1,522.21805,[M-H]-,20.0,val,Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(C#N)CC2)C(C)(C)C)cc1 +497033,Cc1c(-c2ccc(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C3(C#N)CC3)C(C)(C)C)cc2)scn1,522.21805,[M-H]-,60.0,val,Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(C#N)CC2)C(C)(C)C)cc1 +497034,Cc1c(-c2ccc(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C3(C#N)CC3)C(C)(C)C)cc2)scn1,522.21805,[M-H]-,30.0,val,Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(C#N)CC2)C(C)(C)C)cc1 +497035,Cc1c(-c2ccc(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C3(C#N)CC3)C(C)(C)C)cc2)scn1,522.21805,[M-H]-,20.0,val,Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(C#N)CC2)C(C)(C)C)cc1 +497036,Cc1c(-c2ccc(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C3(C#N)CC3)C(C)(C)C)cc2)scn1,568.22353,[M+FA]-,20.0,val,Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(C#N)CC2)C(C)(C)C)cc1 +497037,Cc1c(-c2ccc(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C3(C#N)CC3)C(C)(C)C)cc2)scn1,568.22353,[M+FA]-,20.0,val,Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(C#N)CC2)C(C)(C)C)cc1 +497038,Cc1c(-c2ccc(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C3(C#N)CC3)C(C)(C)C)cc2)scn1,568.22353,[M+FA]-,15.0,val,Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(C#N)CC2)C(C)(C)C)cc1 +497039,Cc1c(-c2ccc(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C3(C#N)CC3)C(C)(C)C)cc2)scn1,568.22353,[M+FA]-,60.0,val,Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(C#N)CC2)C(C)(C)C)cc1 +497040,Cc1c(-c2ccc(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C3(C#N)CC3)C(C)(C)C)cc2)scn1,568.22353,[M+FA]-,20.0,val,Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(C#N)CC2)C(C)(C)C)cc1 +497041,Cc1c(-c2ccc(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C3(C#N)CC3)C(C)(C)C)cc2)scn1,524.2326,[M+H]+,20.0,val,Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(C#N)CC2)C(C)(C)C)cc1 +497042,Cc1c(-c2ccc(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C3(C#N)CC3)C(C)(C)C)cc2)scn1,524.2326,[M+H]+,20.0,val,Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(C#N)CC2)C(C)(C)C)cc1 +497043,Cc1c(-c2ccc(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C3(C#N)CC3)C(C)(C)C)cc2)scn1,524.2326,[M+H]+,60.0,val,Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(C#N)CC2)C(C)(C)C)cc1 +497044,Cc1c(-c2ccc(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C3(C#N)CC3)C(C)(C)C)cc2)scn1,524.2326,[M+H]+,30.0,val,Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(C#N)CC2)C(C)(C)C)cc1 +497045,Cc1c(-c2ccc(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C3(C#N)CC3)C(C)(C)C)cc2)scn1,524.2326,[M+H]+,20.0,val,Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(C#N)CC2)C(C)(C)C)cc1 +497046,COc1c(CC=C(C)C)c(OC)c2C[C@H](c3c(O)c(CC=C(C)C)c(O)cc3)COc2c1,437.23335,[M-H]-,45.0,val,COc1cc2c(c(OC)c1CC=C(C)C)C[C@H](c1ccc(O)c(CC=C(C)C)c1O)CO2 +497047,COc1c(CC=C(C)C)c(OC)c2C[C@H](c3c(O)c(CC=C(C)C)c(O)cc3)COc2c1,437.23335,[M-H]-,45.0,val,COc1cc2c(c(OC)c1CC=C(C)C)C[C@H](c1ccc(O)c(CC=C(C)C)c1O)CO2 +497048,COc1c(CC=C(C)C)c(OC)c2C[C@H](c3c(O)c(CC=C(C)C)c(O)cc3)COc2c1,439.2479,[M+H]+,20.0,val,COc1cc2c(c(OC)c1CC=C(C)C)C[C@H](c1ccc(O)c(CC=C(C)C)c1O)CO2 +497049,COc1c(CC=C(C)C)c(OC)c2C[C@H](c3c(O)c(CC=C(C)C)c(O)cc3)COc2c1,439.2479,[M+H]+,20.0,val,COc1cc2c(c(OC)c1CC=C(C)C)C[C@H](c1ccc(O)c(CC=C(C)C)c1O)CO2 +497050,COc1c(CC=C(C)C)c(OC)c2C[C@H](c3c(O)c(CC=C(C)C)c(O)cc3)COc2c1,439.2479,[M+H]+,60.0,val,COc1cc2c(c(OC)c1CC=C(C)C)C[C@H](c1ccc(O)c(CC=C(C)C)c1O)CO2 +497051,COc1c(CC=C(C)C)c(OC)c2C[C@H](c3c(O)c(CC=C(C)C)c(O)cc3)COc2c1,439.2479,[M+H]+,15.0,val,COc1cc2c(c(OC)c1CC=C(C)C)C[C@H](c1ccc(O)c(CC=C(C)C)c1O)CO2 +497052,COc1c(CC=C(C)C)c(OC)c2C[C@H](c3c(O)c(CC=C(C)C)c(O)cc3)COc2c1,439.2479,[M+H]+,20.0,val,COc1cc2c(c(OC)c1CC=C(C)C)C[C@H](c1ccc(O)c(CC=C(C)C)c1O)CO2 +497053,CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2=CN1CCCCC(N)C(=O)O,519.22564,[M+H]+,20.0,val,CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2=CN1CCCCC(N)C(=O)O +497054,CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2=CN1CCCCC(N)C(=O)O,519.22564,[M+H]+,20.0,val,CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2=CN1CCCCC(N)C(=O)O +497055,CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2=CN1CCCCC(N)C(=O)O,519.22564,[M+H]+,60.0,val,CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2=CN1CCCCC(N)C(=O)O +497056,CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2=CN1CCCCC(N)C(=O)O,519.22564,[M+H]+,30.0,val,CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2=CN1CCCCC(N)C(=O)O +497057,CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2=CN1CCCCC(N)C(=O)O,519.22564,[M+H]+,20.0,val,CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2=CN1CCCCC(N)C(=O)O +497058,CCOC(=O)[C@@H](N)CCC(=O)N[C@@H](CSCc1ccccc1)C(=O)N[C@@H](C(=O)OCC)c1ccccc1,574.22286,[M+FA]-,20.0,val,CCOC(=O)[C@@H](N)CCC(=O)N[C@@H](CSCc1ccccc1)C(=O)N[C@@H](C(=O)OCC)c1ccccc1 +497059,CCOC(=O)[C@@H](N)CCC(=O)N[C@@H](CSCc1ccccc1)C(=O)N[C@@H](C(=O)OCC)c1ccccc1,574.22286,[M+FA]-,20.0,val,CCOC(=O)[C@@H](N)CCC(=O)N[C@@H](CSCc1ccccc1)C(=O)N[C@@H](C(=O)OCC)c1ccccc1 +497060,CCOC(=O)[C@@H](N)CCC(=O)N[C@@H](CSCc1ccccc1)C(=O)N[C@@H](C(=O)OCC)c1ccccc1,574.22286,[M+FA]-,60.0,val,CCOC(=O)[C@@H](N)CCC(=O)N[C@@H](CSCc1ccccc1)C(=O)N[C@@H](C(=O)OCC)c1ccccc1 +497061,CCOC(=O)[C@@H](N)CCC(=O)N[C@@H](CSCc1ccccc1)C(=O)N[C@@H](C(=O)OCC)c1ccccc1,574.22286,[M+FA]-,15.0,val,CCOC(=O)[C@@H](N)CCC(=O)N[C@@H](CSCc1ccccc1)C(=O)N[C@@H](C(=O)OCC)c1ccccc1 +497062,CCOC(=O)[C@@H](N)CCC(=O)N[C@@H](CSCc1ccccc1)C(=O)N[C@@H](C(=O)OCC)c1ccccc1,574.22286,[M+FA]-,20.0,val,CCOC(=O)[C@@H](N)CCC(=O)N[C@@H](CSCc1ccccc1)C(=O)N[C@@H](C(=O)OCC)c1ccccc1 +497063,CCOC(=O)[C@@H](N)CCC(=O)N[C@@H](CSCc1ccccc1)C(=O)N[C@@H](C(=O)OCC)c1ccccc1,530.23193,[M+H]+,20.0,val,CCOC(=O)[C@@H](N)CCC(=O)N[C@@H](CSCc1ccccc1)C(=O)N[C@@H](C(=O)OCC)c1ccccc1 +497064,CCOC(=O)[C@@H](N)CCC(=O)N[C@@H](CSCc1ccccc1)C(=O)N[C@@H](C(=O)OCC)c1ccccc1,530.23193,[M+H]+,20.0,val,CCOC(=O)[C@@H](N)CCC(=O)N[C@@H](CSCc1ccccc1)C(=O)N[C@@H](C(=O)OCC)c1ccccc1 +497065,CCOC(=O)[C@@H](N)CCC(=O)N[C@@H](CSCc1ccccc1)C(=O)N[C@@H](C(=O)OCC)c1ccccc1,530.23193,[M+H]+,60.0,val,CCOC(=O)[C@@H](N)CCC(=O)N[C@@H](CSCc1ccccc1)C(=O)N[C@@H](C(=O)OCC)c1ccccc1 +497066,CCOC(=O)[C@@H](N)CCC(=O)N[C@@H](CSCc1ccccc1)C(=O)N[C@@H](C(=O)OCC)c1ccccc1,530.23193,[M+H]+,30.0,val,CCOC(=O)[C@@H](N)CCC(=O)N[C@@H](CSCc1ccccc1)C(=O)N[C@@H](C(=O)OCC)c1ccccc1 +497067,CCOC(=O)[C@@H](N)CCC(=O)N[C@@H](CSCc1ccccc1)C(=O)N[C@@H](C(=O)OCC)c1ccccc1,530.23193,[M+H]+,20.0,val,CCOC(=O)[C@@H](N)CCC(=O)N[C@@H](CSCc1ccccc1)C(=O)N[C@@H](C(=O)OCC)c1ccccc1 +497068,CCOC(=O)[C@@H](N)CCC(=O)N[C@@H](CSCc1ccccc1)C(=O)N[C@@H](C(=O)OCC)c1ccccc1,530.23193,[M+H]+,60.0,val,CCOC(=O)[C@@H](N)CCC(=O)N[C@@H](CSCc1ccccc1)C(=O)N[C@@H](C(=O)OCC)c1ccccc1 +497069,CCOC(=O)[C@@H](N)CCC(=O)N[C@@H](CSCc1ccccc1)C(=O)N[C@@H](C(=O)OCC)c1ccccc1,530.23193,[M+H]+,30.0,val,CCOC(=O)[C@@H](N)CCC(=O)N[C@@H](CSCc1ccccc1)C(=O)N[C@@H](C(=O)OCC)c1ccccc1 +497070,CCOC(=O)[C@@H](N)CCC(=O)N[C@@H](CSCc1ccccc1)C(=O)N[C@@H](C(=O)OCC)c1ccccc1,530.23193,[M+H]+,20.0,val,CCOC(=O)[C@@H](N)CCC(=O)N[C@@H](CSCc1ccccc1)C(=O)N[C@@H](C(=O)OCC)c1ccccc1 +497071,CCS(=O)(=O)N1CCC(C(C)n2c(C)c(C(=O)NCc3c(OC)cc(C)[nH]c3=O)c3ccccc32)CC1,527.23336,[M-H]-,20.0,val,CCS(=O)(=O)N1CCC(C(C)n2c(C)c(C(=O)NCc3c(OC)cc(C)[nH]c3=O)c3ccccc32)CC1 +497072,CCS(=O)(=O)N1CCC(C(C)n2c(C)c(C(=O)NCc3c(OC)cc(C)[nH]c3=O)c3ccccc32)CC1,527.23336,[M-H]-,20.0,val,CCS(=O)(=O)N1CCC(C(C)n2c(C)c(C(=O)NCc3c(OC)cc(C)[nH]c3=O)c3ccccc32)CC1 +497073,CCS(=O)(=O)N1CCC(C(C)n2c(C)c(C(=O)NCc3c(OC)cc(C)[nH]c3=O)c3ccccc32)CC1,527.23336,[M-H]-,60.0,val,CCS(=O)(=O)N1CCC(C(C)n2c(C)c(C(=O)NCc3c(OC)cc(C)[nH]c3=O)c3ccccc32)CC1 +497074,CCS(=O)(=O)N1CCC(C(C)n2c(C)c(C(=O)NCc3c(OC)cc(C)[nH]c3=O)c3ccccc32)CC1,527.23336,[M-H]-,30.0,val,CCS(=O)(=O)N1CCC(C(C)n2c(C)c(C(=O)NCc3c(OC)cc(C)[nH]c3=O)c3ccccc32)CC1 +497075,CCS(=O)(=O)N1CCC(C(C)n2c(C)c(C(=O)NCc3c(OC)cc(C)[nH]c3=O)c3ccccc32)CC1,527.23336,[M-H]-,20.0,val,CCS(=O)(=O)N1CCC(C(C)n2c(C)c(C(=O)NCc3c(OC)cc(C)[nH]c3=O)c3ccccc32)CC1 +497076,CCS(=O)(=O)N1CCC(C(C)n2c(C)c(C(=O)NCc3c(OC)cc(C)[nH]c3=O)c3ccccc32)CC1,527.23336,[M-H]-,60.0,val,CCS(=O)(=O)N1CCC(C(C)n2c(C)c(C(=O)NCc3c(OC)cc(C)[nH]c3=O)c3ccccc32)CC1 +497077,CCS(=O)(=O)N1CCC(C(C)n2c(C)c(C(=O)NCc3c(OC)cc(C)[nH]c3=O)c3ccccc32)CC1,527.23336,[M-H]-,30.0,val,CCS(=O)(=O)N1CCC(C(C)n2c(C)c(C(=O)NCc3c(OC)cc(C)[nH]c3=O)c3ccccc32)CC1 +497078,CCS(=O)(=O)N1CCC(C(C)n2c(C)c(C(=O)NCc3c(OC)cc(C)[nH]c3=O)c3ccccc32)CC1,527.23336,[M-H]-,20.0,val,CCS(=O)(=O)N1CCC(C(C)n2c(C)c(C(=O)NCc3c(OC)cc(C)[nH]c3=O)c3ccccc32)CC1 +497079,CCS(=O)(=O)N1CCC(C(C)n2c(C)c(C(=O)NCc3c(OC)cc(C)[nH]c3=O)c3ccccc32)CC1,563.21004,[M+Cl]-,20.0,val,CCS(=O)(=O)N1CCC(C(C)n2c(C)c(C(=O)NCc3c(OC)cc(C)[nH]c3=O)c3ccccc32)CC1 +497080,CCS(=O)(=O)N1CCC(C(C)n2c(C)c(C(=O)NCc3c(OC)cc(C)[nH]c3=O)c3ccccc32)CC1,563.21004,[M+Cl]-,20.0,val,CCS(=O)(=O)N1CCC(C(C)n2c(C)c(C(=O)NCc3c(OC)cc(C)[nH]c3=O)c3ccccc32)CC1 +497081,CCS(=O)(=O)N1CCC(C(C)n2c(C)c(C(=O)NCc3c(OC)cc(C)[nH]c3=O)c3ccccc32)CC1,563.21004,[M+Cl]-,15.0,val,CCS(=O)(=O)N1CCC(C(C)n2c(C)c(C(=O)NCc3c(OC)cc(C)[nH]c3=O)c3ccccc32)CC1 +497082,CCS(=O)(=O)N1CCC(C(C)n2c(C)c(C(=O)NCc3c(OC)cc(C)[nH]c3=O)c3ccccc32)CC1,563.21004,[M+Cl]-,20.0,val,CCS(=O)(=O)N1CCC(C(C)n2c(C)c(C(=O)NCc3c(OC)cc(C)[nH]c3=O)c3ccccc32)CC1 +497083,CC(C)(N)C(=O)N[C@H](COCc1ccccc1)C(=O)N1CCC2(CC1)CN(S(C)(=O)=O)c1ccccc12,573.23884,[M+FA]-,20.0,val,CC(C)(N)C(=O)N[C@H](COCc1ccccc1)C(=O)N1CCC2(CC1)CN(S(C)(=O)=O)c1ccccc12 +497084,CC(C)(N)C(=O)N[C@H](COCc1ccccc1)C(=O)N1CCC2(CC1)CN(S(C)(=O)=O)c1ccccc12,573.23884,[M+FA]-,20.0,val,CC(C)(N)C(=O)N[C@H](COCc1ccccc1)C(=O)N1CCC2(CC1)CN(S(C)(=O)=O)c1ccccc12 +497085,CC(C)(N)C(=O)N[C@H](COCc1ccccc1)C(=O)N1CCC2(CC1)CN(S(C)(=O)=O)c1ccccc12,573.23884,[M+FA]-,60.0,val,CC(C)(N)C(=O)N[C@H](COCc1ccccc1)C(=O)N1CCC2(CC1)CN(S(C)(=O)=O)c1ccccc12 +497086,CC(C)(N)C(=O)N[C@H](COCc1ccccc1)C(=O)N1CCC2(CC1)CN(S(C)(=O)=O)c1ccccc12,573.23884,[M+FA]-,15.0,val,CC(C)(N)C(=O)N[C@H](COCc1ccccc1)C(=O)N1CCC2(CC1)CN(S(C)(=O)=O)c1ccccc12 +497087,CC(C)(N)C(=O)N[C@H](COCc1ccccc1)C(=O)N1CCC2(CC1)CN(S(C)(=O)=O)c1ccccc12,573.23884,[M+FA]-,20.0,val,CC(C)(N)C(=O)N[C@H](COCc1ccccc1)C(=O)N1CCC2(CC1)CN(S(C)(=O)=O)c1ccccc12 +497088,CCS(=O)(=O)N1CCC(C(C)n2c(C)c(C(=O)NCc3c(OC)cc(C)[nH]c3=O)c3ccccc32)CC1,527.23336,[M-H]-,20.0,val,CCS(=O)(=O)N1CCC(C(C)n2c(C)c(C(=O)NCc3c(OC)cc(C)[nH]c3=O)c3ccccc32)CC1 +497089,CCS(=O)(=O)N1CCC(C(C)n2c(C)c(C(=O)NCc3c(OC)cc(C)[nH]c3=O)c3ccccc32)CC1,527.23336,[M-H]-,20.0,val,CCS(=O)(=O)N1CCC(C(C)n2c(C)c(C(=O)NCc3c(OC)cc(C)[nH]c3=O)c3ccccc32)CC1 +497090,CCS(=O)(=O)N1CCC(C(C)n2c(C)c(C(=O)NCc3c(OC)cc(C)[nH]c3=O)c3ccccc32)CC1,527.23336,[M-H]-,60.0,val,CCS(=O)(=O)N1CCC(C(C)n2c(C)c(C(=O)NCc3c(OC)cc(C)[nH]c3=O)c3ccccc32)CC1 +497091,CCS(=O)(=O)N1CCC(C(C)n2c(C)c(C(=O)NCc3c(OC)cc(C)[nH]c3=O)c3ccccc32)CC1,527.23336,[M-H]-,30.0,val,CCS(=O)(=O)N1CCC(C(C)n2c(C)c(C(=O)NCc3c(OC)cc(C)[nH]c3=O)c3ccccc32)CC1 +497092,CCS(=O)(=O)N1CCC(C(C)n2c(C)c(C(=O)NCc3c(OC)cc(C)[nH]c3=O)c3ccccc32)CC1,527.23336,[M-H]-,20.0,val,CCS(=O)(=O)N1CCC(C(C)n2c(C)c(C(=O)NCc3c(OC)cc(C)[nH]c3=O)c3ccccc32)CC1 +497093,CCS(=O)(=O)N1CCC(C(C)n2c(C)c(C(=O)NCc3c(OC)cc(C)[nH]c3=O)c3ccccc32)CC1,527.23336,[M-H]-,60.0,val,CCS(=O)(=O)N1CCC(C(C)n2c(C)c(C(=O)NCc3c(OC)cc(C)[nH]c3=O)c3ccccc32)CC1 +497094,CCS(=O)(=O)N1CCC(C(C)n2c(C)c(C(=O)NCc3c(OC)cc(C)[nH]c3=O)c3ccccc32)CC1,527.23336,[M-H]-,30.0,val,CCS(=O)(=O)N1CCC(C(C)n2c(C)c(C(=O)NCc3c(OC)cc(C)[nH]c3=O)c3ccccc32)CC1 +497095,CCS(=O)(=O)N1CCC(C(C)n2c(C)c(C(=O)NCc3c(OC)cc(C)[nH]c3=O)c3ccccc32)CC1,527.23336,[M-H]-,20.0,val,CCS(=O)(=O)N1CCC(C(C)n2c(C)c(C(=O)NCc3c(OC)cc(C)[nH]c3=O)c3ccccc32)CC1 +497096,CC(C)(N)C(=O)N[C@H](COCc1ccccc1)C(=O)N1CCC2(CC1)CN(S(C)(=O)=O)c1ccccc12,529.24792,[M+H]+,20.0,val,CC(C)(N)C(=O)N[C@H](COCc1ccccc1)C(=O)N1CCC2(CC1)CN(S(C)(=O)=O)c1ccccc12 +497097,CC(C)(N)C(=O)N[C@H](COCc1ccccc1)C(=O)N1CCC2(CC1)CN(S(C)(=O)=O)c1ccccc12,529.24792,[M+H]+,20.0,val,CC(C)(N)C(=O)N[C@H](COCc1ccccc1)C(=O)N1CCC2(CC1)CN(S(C)(=O)=O)c1ccccc12 +497098,CC(C)(N)C(=O)N[C@H](COCc1ccccc1)C(=O)N1CCC2(CC1)CN(S(C)(=O)=O)c1ccccc12,529.24792,[M+H]+,60.0,val,CC(C)(N)C(=O)N[C@H](COCc1ccccc1)C(=O)N1CCC2(CC1)CN(S(C)(=O)=O)c1ccccc12 +497099,CC(C)(N)C(=O)N[C@H](COCc1ccccc1)C(=O)N1CCC2(CC1)CN(S(C)(=O)=O)c1ccccc12,529.24792,[M+H]+,30.0,val,CC(C)(N)C(=O)N[C@H](COCc1ccccc1)C(=O)N1CCC2(CC1)CN(S(C)(=O)=O)c1ccccc12 +497100,CC(C)(N)C(=O)N[C@H](COCc1ccccc1)C(=O)N1CCC2(CC1)CN(S(C)(=O)=O)c1ccccc12,529.24792,[M+H]+,20.0,val,CC(C)(N)C(=O)N[C@H](COCc1ccccc1)C(=O)N1CCC2(CC1)CN(S(C)(=O)=O)c1ccccc12 +497101,CC(C)(N)C(=O)N[C@H](COCc1ccccc1)C(=O)N1CCC2(CC1)CN(S(C)(=O)=O)c1ccccc12,529.24792,[M+H]+,60.0,val,CC(C)(N)C(=O)N[C@H](COCc1ccccc1)C(=O)N1CCC2(CC1)CN(S(C)(=O)=O)c1ccccc12 +497102,CC(C)(N)C(=O)N[C@H](COCc1ccccc1)C(=O)N1CCC2(CC1)CN(S(C)(=O)=O)c1ccccc12,529.24792,[M+H]+,30.0,val,CC(C)(N)C(=O)N[C@H](COCc1ccccc1)C(=O)N1CCC2(CC1)CN(S(C)(=O)=O)c1ccccc12 +497103,CC(C)(N)C(=O)N[C@H](COCc1ccccc1)C(=O)N1CCC2(CC1)CN(S(C)(=O)=O)c1ccccc12,529.24792,[M+H]+,20.0,val,CC(C)(N)C(=O)N[C@H](COCc1ccccc1)C(=O)N1CCC2(CC1)CN(S(C)(=O)=O)c1ccccc12 +497104,CCS(=O)(=O)N1CCC(C(C)n2c(C)c(C(=O)NCc3c(OC)cc(C)[nH]c3=O)c3ccccc32)CC1,529.24792,[M+H]+,20.0,val,CCS(=O)(=O)N1CCC(C(C)n2c(C)c(C(=O)NCc3c(OC)cc(C)[nH]c3=O)c3ccccc32)CC1 +497105,CCS(=O)(=O)N1CCC(C(C)n2c(C)c(C(=O)NCc3c(OC)cc(C)[nH]c3=O)c3ccccc32)CC1,529.24792,[M+H]+,20.0,val,CCS(=O)(=O)N1CCC(C(C)n2c(C)c(C(=O)NCc3c(OC)cc(C)[nH]c3=O)c3ccccc32)CC1 +497106,CCS(=O)(=O)N1CCC(C(C)n2c(C)c(C(=O)NCc3c(OC)cc(C)[nH]c3=O)c3ccccc32)CC1,529.24792,[M+H]+,60.0,val,CCS(=O)(=O)N1CCC(C(C)n2c(C)c(C(=O)NCc3c(OC)cc(C)[nH]c3=O)c3ccccc32)CC1 +497107,CCS(=O)(=O)N1CCC(C(C)n2c(C)c(C(=O)NCc3c(OC)cc(C)[nH]c3=O)c3ccccc32)CC1,529.24792,[M+H]+,30.0,val,CCS(=O)(=O)N1CCC(C(C)n2c(C)c(C(=O)NCc3c(OC)cc(C)[nH]c3=O)c3ccccc32)CC1 +497108,CCS(=O)(=O)N1CCC(C(C)n2c(C)c(C(=O)NCc3c(OC)cc(C)[nH]c3=O)c3ccccc32)CC1,529.24792,[M+H]+,20.0,val,CCS(=O)(=O)N1CCC(C(C)n2c(C)c(C(=O)NCc3c(OC)cc(C)[nH]c3=O)c3ccccc32)CC1 +497109,CCS(=O)(=O)N1CCC(C(C)n2c(C)c(C(=O)NCc3c(OC)cc(C)[nH]c3=O)c3ccccc32)CC1,529.24792,[M+H]+,60.0,val,CCS(=O)(=O)N1CCC(C(C)n2c(C)c(C(=O)NCc3c(OC)cc(C)[nH]c3=O)c3ccccc32)CC1 +497110,CCS(=O)(=O)N1CCC(C(C)n2c(C)c(C(=O)NCc3c(OC)cc(C)[nH]c3=O)c3ccccc32)CC1,529.24792,[M+H]+,30.0,val,CCS(=O)(=O)N1CCC(C(C)n2c(C)c(C(=O)NCc3c(OC)cc(C)[nH]c3=O)c3ccccc32)CC1 +497111,CCS(=O)(=O)N1CCC(C(C)n2c(C)c(C(=O)NCc3c(OC)cc(C)[nH]c3=O)c3ccccc32)CC1,529.24792,[M+H]+,20.0,val,CCS(=O)(=O)N1CCC(C(C)n2c(C)c(C(=O)NCc3c(OC)cc(C)[nH]c3=O)c3ccccc32)CC1 +497112,CCS(=O)(=O)N1CCC(C(C)n2c(C)c(C(=O)NCc3c(OC)cc(C)[nH]c3=O)c3ccccc32)CC1,529.24792,[M+H]+,20.0,val,CCS(=O)(=O)N1CCC(C(C)n2c(C)c(C(=O)NCc3c(OC)cc(C)[nH]c3=O)c3ccccc32)CC1 +497113,CCS(=O)(=O)N1CCC(C(C)n2c(C)c(C(=O)NCc3c(OC)cc(C)[nH]c3=O)c3ccccc32)CC1,529.24792,[M+H]+,20.0,val,CCS(=O)(=O)N1CCC(C(C)n2c(C)c(C(=O)NCc3c(OC)cc(C)[nH]c3=O)c3ccccc32)CC1 +497114,CCS(=O)(=O)N1CCC(C(C)n2c(C)c(C(=O)NCc3c(OC)cc(C)[nH]c3=O)c3ccccc32)CC1,529.24792,[M+H]+,60.0,val,CCS(=O)(=O)N1CCC(C(C)n2c(C)c(C(=O)NCc3c(OC)cc(C)[nH]c3=O)c3ccccc32)CC1 +497115,CCS(=O)(=O)N1CCC(C(C)n2c(C)c(C(=O)NCc3c(OC)cc(C)[nH]c3=O)c3ccccc32)CC1,529.24792,[M+H]+,30.0,val,CCS(=O)(=O)N1CCC(C(C)n2c(C)c(C(=O)NCc3c(OC)cc(C)[nH]c3=O)c3ccccc32)CC1 +497116,CCS(=O)(=O)N1CCC(C(C)n2c(C)c(C(=O)NCc3c(OC)cc(C)[nH]c3=O)c3ccccc32)CC1,529.24792,[M+H]+,20.0,val,CCS(=O)(=O)N1CCC(C(C)n2c(C)c(C(=O)NCc3c(OC)cc(C)[nH]c3=O)c3ccccc32)CC1 +497117,CCS(=O)(=O)N1CCC(C(C)n2c(C)c(C(=O)NCc3c(OC)cc(C)[nH]c3=O)c3ccccc32)CC1,529.24792,[M+H]+,60.0,val,CCS(=O)(=O)N1CCC(C(C)n2c(C)c(C(=O)NCc3c(OC)cc(C)[nH]c3=O)c3ccccc32)CC1 +497118,CCS(=O)(=O)N1CCC(C(C)n2c(C)c(C(=O)NCc3c(OC)cc(C)[nH]c3=O)c3ccccc32)CC1,529.24792,[M+H]+,20.0,val,CCS(=O)(=O)N1CCC(C(C)n2c(C)c(C(=O)NCc3c(OC)cc(C)[nH]c3=O)c3ccccc32)CC1 +497119,CCC[C@@H](N(NC(=O)c1c(CC)c(OC)ccc1)C(=O)c1cc(C)cc(C)c1)C(C)(C)C,437.28097,[M-H]-,20.0,val,CCC[C@@H](N(NC(=O)c1cccc(OC)c1CC)C(=O)c1cc(C)cc(C)c1)C(C)(C)C +497120,CCC[C@@H](N(NC(=O)c1c(CC)c(OC)ccc1)C(=O)c1cc(C)cc(C)c1)C(C)(C)C,437.28097,[M-H]-,20.0,val,CCC[C@@H](N(NC(=O)c1cccc(OC)c1CC)C(=O)c1cc(C)cc(C)c1)C(C)(C)C +497121,CCC[C@@H](N(NC(=O)c1c(CC)c(OC)ccc1)C(=O)c1cc(C)cc(C)c1)C(C)(C)C,437.28097,[M-H]-,60.0,val,CCC[C@@H](N(NC(=O)c1cccc(OC)c1CC)C(=O)c1cc(C)cc(C)c1)C(C)(C)C +497122,CCC[C@@H](N(NC(=O)c1c(CC)c(OC)ccc1)C(=O)c1cc(C)cc(C)c1)C(C)(C)C,437.28097,[M-H]-,30.0,val,CCC[C@@H](N(NC(=O)c1cccc(OC)c1CC)C(=O)c1cc(C)cc(C)c1)C(C)(C)C +497123,CCC[C@@H](N(NC(=O)c1c(CC)c(OC)ccc1)C(=O)c1cc(C)cc(C)c1)C(C)(C)C,437.28097,[M-H]-,20.0,val,CCC[C@@H](N(NC(=O)c1cccc(OC)c1CC)C(=O)c1cc(C)cc(C)c1)C(C)(C)C +497124,CCC[C@@H](N(NC(=O)c1c(CC)c(OC)ccc1)C(=O)c1cc(C)cc(C)c1)C(C)(C)C,437.28097,[M-H]-,60.0,val,CCC[C@@H](N(NC(=O)c1cccc(OC)c1CC)C(=O)c1cc(C)cc(C)c1)C(C)(C)C +497125,CCC[C@@H](N(NC(=O)c1c(CC)c(OC)ccc1)C(=O)c1cc(C)cc(C)c1)C(C)(C)C,437.28097,[M-H]-,30.0,val,CCC[C@@H](N(NC(=O)c1cccc(OC)c1CC)C(=O)c1cc(C)cc(C)c1)C(C)(C)C +497126,CCC[C@@H](N(NC(=O)c1c(CC)c(OC)ccc1)C(=O)c1cc(C)cc(C)c1)C(C)(C)C,437.28097,[M-H]-,20.0,val,CCC[C@@H](N(NC(=O)c1cccc(OC)c1CC)C(=O)c1cc(C)cc(C)c1)C(C)(C)C +497127,CCC[C@@H](N(NC(=O)c1c(CC)c(OC)ccc1)C(=O)c1cc(C)cc(C)c1)C(C)(C)C,473.25764,[M+Cl]-,20.0,val,CCC[C@@H](N(NC(=O)c1cccc(OC)c1CC)C(=O)c1cc(C)cc(C)c1)C(C)(C)C +497128,CCC[C@@H](N(NC(=O)c1c(CC)c(OC)ccc1)C(=O)c1cc(C)cc(C)c1)C(C)(C)C,473.25764,[M+Cl]-,20.0,val,CCC[C@@H](N(NC(=O)c1cccc(OC)c1CC)C(=O)c1cc(C)cc(C)c1)C(C)(C)C +497129,CCC[C@@H](N(NC(=O)c1c(CC)c(OC)ccc1)C(=O)c1cc(C)cc(C)c1)C(C)(C)C,473.25764,[M+Cl]-,60.0,val,CCC[C@@H](N(NC(=O)c1cccc(OC)c1CC)C(=O)c1cc(C)cc(C)c1)C(C)(C)C +497130,CCC[C@@H](N(NC(=O)c1c(CC)c(OC)ccc1)C(=O)c1cc(C)cc(C)c1)C(C)(C)C,473.25764,[M+Cl]-,15.0,val,CCC[C@@H](N(NC(=O)c1cccc(OC)c1CC)C(=O)c1cc(C)cc(C)c1)C(C)(C)C +497131,CCC[C@@H](N(NC(=O)c1c(CC)c(OC)ccc1)C(=O)c1cc(C)cc(C)c1)C(C)(C)C,473.25764,[M+Cl]-,20.0,val,CCC[C@@H](N(NC(=O)c1cccc(OC)c1CC)C(=O)c1cc(C)cc(C)c1)C(C)(C)C +497132,CCC[C@@H](N(NC(=O)c1c(CC)c(OC)ccc1)C(=O)c1cc(C)cc(C)c1)C(C)(C)C,439.29552,[M+H]+,20.0,val,CCC[C@@H](N(NC(=O)c1cccc(OC)c1CC)C(=O)c1cc(C)cc(C)c1)C(C)(C)C +497133,CCC[C@@H](N(NC(=O)c1c(CC)c(OC)ccc1)C(=O)c1cc(C)cc(C)c1)C(C)(C)C,439.29552,[M+H]+,20.0,val,CCC[C@@H](N(NC(=O)c1cccc(OC)c1CC)C(=O)c1cc(C)cc(C)c1)C(C)(C)C +497134,CCC[C@@H](N(NC(=O)c1c(CC)c(OC)ccc1)C(=O)c1cc(C)cc(C)c1)C(C)(C)C,439.29552,[M+H]+,60.0,val,CCC[C@@H](N(NC(=O)c1cccc(OC)c1CC)C(=O)c1cc(C)cc(C)c1)C(C)(C)C +497135,CCC[C@@H](N(NC(=O)c1c(CC)c(OC)ccc1)C(=O)c1cc(C)cc(C)c1)C(C)(C)C,439.29552,[M+H]+,15.0,val,CCC[C@@H](N(NC(=O)c1cccc(OC)c1CC)C(=O)c1cc(C)cc(C)c1)C(C)(C)C +497136,CCC[C@@H](N(NC(=O)c1c(CC)c(OC)ccc1)C(=O)c1cc(C)cc(C)c1)C(C)(C)C,439.29552,[M+H]+,20.0,val,CCC[C@@H](N(NC(=O)c1cccc(OC)c1CC)C(=O)c1cc(C)cc(C)c1)C(C)(C)C +497137,CCC[C@@H](N(NC(=O)c1c(CC)c(OC)ccc1)C(=O)c1cc(C)cc(C)c1)C(C)(C)C,439.29552,[M+H]+,60.0,val,CCC[C@@H](N(NC(=O)c1cccc(OC)c1CC)C(=O)c1cc(C)cc(C)c1)C(C)(C)C +497138,CCC[C@@H](N(NC(=O)c1c(CC)c(OC)ccc1)C(=O)c1cc(C)cc(C)c1)C(C)(C)C,439.29552,[M+H]+,15.0,val,CCC[C@@H](N(NC(=O)c1cccc(OC)c1CC)C(=O)c1cc(C)cc(C)c1)C(C)(C)C +497139,CCC[C@@H](N(NC(=O)c1c(CC)c(OC)ccc1)C(=O)c1cc(C)cc(C)c1)C(C)(C)C,439.29552,[M+H]+,20.0,val,CCC[C@@H](N(NC(=O)c1cccc(OC)c1CC)C(=O)c1cc(C)cc(C)c1)C(C)(C)C +497140,NC1CCC(Nc2nc(Nc3ccc(CN4CCOCC4)cc3)c3ncn(C4CCCC4)c3n2)CC1,491.32413,[M+H]+,20.0,val,NC1CCC(Nc2nc(Nc3ccc(CN4CCOCC4)cc3)c3ncn(C4CCCC4)c3n2)CC1 +497141,NC1CCC(Nc2nc(Nc3ccc(CN4CCOCC4)cc3)c3ncn(C4CCCC4)c3n2)CC1,491.32413,[M+H]+,20.0,val,NC1CCC(Nc2nc(Nc3ccc(CN4CCOCC4)cc3)c3ncn(C4CCCC4)c3n2)CC1 +497142,NC1CCC(Nc2nc(Nc3ccc(CN4CCOCC4)cc3)c3ncn(C4CCCC4)c3n2)CC1,491.32413,[M+H]+,30.0,val,NC1CCC(Nc2nc(Nc3ccc(CN4CCOCC4)cc3)c3ncn(C4CCCC4)c3n2)CC1 +497143,NC1CCC(Nc2nc(Nc3ccc(CN4CCOCC4)cc3)c3ncn(C4CCCC4)c3n2)CC1,491.32413,[M+H]+,20.0,val,NC1CCC(Nc2nc(Nc3ccc(CN4CCOCC4)cc3)c3ncn(C4CCCC4)c3n2)CC1 +497144,NC1CCC(Nc2nc(Nc3ccc(CN4CCOCC4)cc3)c3ncn(C4CCCC4)c3n2)CC1,491.32413,[M+H]+,20.0,val,NC1CCC(Nc2nc(Nc3ccc(CN4CCOCC4)cc3)c3ncn(C4CCCC4)c3n2)CC1 +497145,C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)CCC1CCCC1,411.28937,[M+H]+,20.0,val,C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)CCC1CCCC1 +497146,C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)CCC1CCCC1,411.28937,[M+H]+,20.0,val,C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)CCC1CCCC1 +497147,C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)CCC1CCCC1,411.28937,[M+H]+,60.0,val,C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)CCC1CCCC1 +497148,C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)CCC1CCCC1,411.28937,[M+H]+,30.0,val,C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)CCC1CCCC1 +497149,C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)CCC1CCCC1,411.28937,[M+H]+,20.0,val,C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)CCC1CCCC1 +497150,C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)CCC1CCCC1,411.28937,[M+H]+,60.0,val,C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)CCC1CCCC1 +497151,C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)CCC1CCCC1,411.28937,[M+H]+,30.0,val,C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)CCC1CCCC1 +497152,C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)CCC1CCCC1,411.28937,[M+H]+,20.0,val,C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)CCC1CCCC1 +497153,C#C[C@]1(OC(=O)CCCCCC)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C,411.28937,[M+H]+,20.0,val,C#C[C@]1(OC(=O)CCCCCC)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C +497154,C#C[C@]1(OC(=O)CCCCCC)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C,411.28937,[M+H]+,60.0,val,C#C[C@]1(OC(=O)CCCCCC)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C +497155,C#C[C@]1(OC(=O)CCCCCC)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C,411.28937,[M+H]+,30.0,val,C#C[C@]1(OC(=O)CCCCCC)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C +497156,C#C[C@]1(OC(=O)CCCCCC)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C,411.28937,[M+H]+,20.0,val,C#C[C@]1(OC(=O)CCCCCC)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C +497157,C#C[C@]1(OC(=O)CCCCCC)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C,411.28937,[M+H]+,20.0,val,C#C[C@]1(OC(=O)CCCCCC)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C +497158,C#C[C@]1(OC(=O)CCCCCC)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C,411.28937,[M+H]+,20.0,val,C#C[C@]1(OC(=O)CCCCCC)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C +497159,C#C[C@]1(OC(=O)CCCCCC)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C,411.28937,[M+H]+,60.0,val,C#C[C@]1(OC(=O)CCCCCC)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C +497160,C#C[C@]1(OC(=O)CCCCCC)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C,411.28937,[M+H]+,30.0,val,C#C[C@]1(OC(=O)CCCCCC)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C +497161,C#C[C@]1(OC(=O)CCCCCC)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C,411.28937,[M+H]+,20.0,val,C#C[C@]1(OC(=O)CCCCCC)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C +497162,C#C[C@]1(OC(=O)CCCCCC)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C,411.28937,[M+H]+,60.0,val,C#C[C@]1(OC(=O)CCCCCC)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C +497163,C#C[C@]1(OC(=O)CCCCCC)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C,411.28937,[M+H]+,30.0,val,C#C[C@]1(OC(=O)CCCCCC)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C +497164,C#C[C@]1(OC(=O)CCCCCC)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C,411.28937,[M+H]+,20.0,val,C#C[C@]1(OC(=O)CCCCCC)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C +497165,CCCCCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C,429.29994,[M+H]+,20.0,val,CCCCCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C +497166,CCCCCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C,429.29994,[M+H]+,20.0,val,CCCCCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C +497167,CCCCCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C,429.29994,[M+H]+,60.0,val,CCCCCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C +497168,CCCCCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C,429.29994,[M+H]+,30.0,val,CCCCCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C +497169,CCCCCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C,429.29994,[M+H]+,20.0,val,CCCCCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C +497170,CCCCCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C,429.29994,[M+H]+,60.0,val,CCCCCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C +497171,CCCCCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C,429.29994,[M+H]+,30.0,val,CCCCCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C +497172,CCCCCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C,429.29994,[M+H]+,20.0,val,CCCCCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C +497173,CC(=O)OC1CC2C(COC(=O)CC(C)C)=COC(OC(=O)CC(C)C)C2C1(O)COC(=O)CC(C)C,544.31162,[M+NH4]+,20.0,val,CC(=O)OC1CC2C(COC(=O)CC(C)C)=COC(OC(=O)CC(C)C)C2C1(O)COC(=O)CC(C)C +497174,CC(=O)OC1CC2C(COC(=O)CC(C)C)=COC(OC(=O)CC(C)C)C2C1(O)COC(=O)CC(C)C,544.31162,[M+NH4]+,20.0,val,CC(=O)OC1CC2C(COC(=O)CC(C)C)=COC(OC(=O)CC(C)C)C2C1(O)COC(=O)CC(C)C +497175,CC(=O)OC1CC2C(COC(=O)CC(C)C)=COC(OC(=O)CC(C)C)C2C1(O)COC(=O)CC(C)C,544.31162,[M+NH4]+,60.0,val,CC(=O)OC1CC2C(COC(=O)CC(C)C)=COC(OC(=O)CC(C)C)C2C1(O)COC(=O)CC(C)C +497176,CC(=O)OC1CC2C(COC(=O)CC(C)C)=COC(OC(=O)CC(C)C)C2C1(O)COC(=O)CC(C)C,544.31162,[M+NH4]+,15.0,val,CC(=O)OC1CC2C(COC(=O)CC(C)C)=COC(OC(=O)CC(C)C)C2C1(O)COC(=O)CC(C)C +497177,CC(=O)OC1CC2C(COC(=O)CC(C)C)=COC(OC(=O)CC(C)C)C2C1(O)COC(=O)CC(C)C,544.31162,[M+NH4]+,20.0,val,CC(=O)OC1CC2C(COC(=O)CC(C)C)=COC(OC(=O)CC(C)C)C2C1(O)COC(=O)CC(C)C +497178,CC(=O)OC1CC2C(COC(=O)CC(C)C)=COC(OC(=O)CC(C)C)C2C1(O)COC(=O)CC(C)C,544.31162,[M+NH4]+,60.0,val,CC(=O)OC1CC2C(COC(=O)CC(C)C)=COC(OC(=O)CC(C)C)C2C1(O)COC(=O)CC(C)C +497179,CC(=O)OC1CC2C(COC(=O)CC(C)C)=COC(OC(=O)CC(C)C)C2C1(O)COC(=O)CC(C)C,544.31162,[M+NH4]+,15.0,val,CC(=O)OC1CC2C(COC(=O)CC(C)C)=COC(OC(=O)CC(C)C)C2C1(O)COC(=O)CC(C)C +497180,CC(=O)OC1CC2C(COC(=O)CC(C)C)=COC(OC(=O)CC(C)C)C2C1(O)COC(=O)CC(C)C,544.31162,[M+NH4]+,20.0,val,CC(=O)OC1CC2C(COC(=O)CC(C)C)=COC(OC(=O)CC(C)C)C2C1(O)COC(=O)CC(C)C +497181,CC(=O)OC1CC2C(COC(=O)CC(C)C)=COC(OC(=O)CC(C)C)C2C1(O)COC(=O)CC(C)C,549.26702,[M+Na]+,20.0,val,CC(=O)OC1CC2C(COC(=O)CC(C)C)=COC(OC(=O)CC(C)C)C2C1(O)COC(=O)CC(C)C +497182,CC(=O)OC1CC2C(COC(=O)CC(C)C)=COC(OC(=O)CC(C)C)C2C1(O)COC(=O)CC(C)C,549.26702,[M+Na]+,20.0,val,CC(=O)OC1CC2C(COC(=O)CC(C)C)=COC(OC(=O)CC(C)C)C2C1(O)COC(=O)CC(C)C +497183,CC(=O)OC1CC2C(COC(=O)CC(C)C)=COC(OC(=O)CC(C)C)C2C1(O)COC(=O)CC(C)C,549.26702,[M+Na]+,60.0,val,CC(=O)OC1CC2C(COC(=O)CC(C)C)=COC(OC(=O)CC(C)C)C2C1(O)COC(=O)CC(C)C +497184,CC(=O)OC1CC2C(COC(=O)CC(C)C)=COC(OC(=O)CC(C)C)C2C1(O)COC(=O)CC(C)C,549.26702,[M+Na]+,15.0,val,CC(=O)OC1CC2C(COC(=O)CC(C)C)=COC(OC(=O)CC(C)C)C2C1(O)COC(=O)CC(C)C +497185,CC(=O)OC1CC2C(COC(=O)CC(C)C)=COC(OC(=O)CC(C)C)C2C1(O)COC(=O)CC(C)C,549.26702,[M+Na]+,20.0,val,CC(=O)OC1CC2C(COC(=O)CC(C)C)=COC(OC(=O)CC(C)C)C2C1(O)COC(=O)CC(C)C +497186,C[C@H]1CC[C@@H]2N(C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](CC(=O)[C@H]5C[C@@H](O)CC[C@@]54C)[C@@H]3CC[C@H]1[C@]2(C)O,430.33157,[M+H]+,20.0,val,C[C@H]1CC[C@@H]2N(C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](CC(=O)[C@H]5C[C@@H](O)CC[C@@]54C)[C@@H]3CC[C@H]1[C@]2(C)O +497187,C[C@H]1CC[C@@H]2N(C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](CC(=O)[C@H]5C[C@@H](O)CC[C@@]54C)[C@@H]3CC[C@H]1[C@]2(C)O,430.33157,[M+H]+,20.0,val,C[C@H]1CC[C@@H]2N(C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](CC(=O)[C@H]5C[C@@H](O)CC[C@@]54C)[C@@H]3CC[C@H]1[C@]2(C)O +497188,C[C@H]1CC[C@@H]2N(C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](CC(=O)[C@H]5C[C@@H](O)CC[C@@]54C)[C@@H]3CC[C@H]1[C@]2(C)O,430.33157,[M+H]+,60.0,val,C[C@H]1CC[C@@H]2N(C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](CC(=O)[C@H]5C[C@@H](O)CC[C@@]54C)[C@@H]3CC[C@H]1[C@]2(C)O +497189,C[C@H]1CC[C@@H]2N(C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](CC(=O)[C@H]5C[C@@H](O)CC[C@@]54C)[C@@H]3CC[C@H]1[C@]2(C)O,430.33157,[M+H]+,20.0,val,C[C@H]1CC[C@@H]2N(C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](CC(=O)[C@H]5C[C@@H](O)CC[C@@]54C)[C@@H]3CC[C@H]1[C@]2(C)O +497190,C[C@H]1CC[C@@H]2N(C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](CC(=O)[C@H]5C[C@@H](O)CC[C@@]54C)[C@@H]3CC[C@H]1[C@]2(C)O,430.33157,[M+H]+,45.0,val,C[C@H]1CC[C@@H]2N(C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](CC(=O)[C@H]5C[C@@H](O)CC[C@@]54C)[C@@H]3CC[C@H]1[C@]2(C)O +497191,C[C@H]1CC[C@@H]2N(C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](CC(=O)[C@H]5C[C@@H](O)CC[C@@]54C)[C@@H]3CC[C@@H]1[C@]2(C)O,430.33157,[M+H]+,20.0,val,C[C@H]1CC[C@@H]2N(C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](CC(=O)[C@H]5C[C@@H](O)CC[C@@]54C)[C@@H]3CC[C@@H]1[C@]2(C)O +497192,C[C@H]1CC[C@@H]2N(C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](CC(=O)[C@H]5C[C@@H](O)CC[C@@]54C)[C@@H]3CC[C@@H]1[C@]2(C)O,430.33157,[M+H]+,20.0,val,C[C@H]1CC[C@@H]2N(C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](CC(=O)[C@H]5C[C@@H](O)CC[C@@]54C)[C@@H]3CC[C@@H]1[C@]2(C)O +497193,C[C@H]1CC[C@@H]2N(C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](CC(=O)[C@H]5C[C@@H](O)CC[C@@]54C)[C@@H]3CC[C@@H]1[C@]2(C)O,430.33157,[M+H]+,60.0,val,C[C@H]1CC[C@@H]2N(C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](CC(=O)[C@H]5C[C@@H](O)CC[C@@]54C)[C@@H]3CC[C@@H]1[C@]2(C)O +497194,C[C@H]1CC[C@@H]2N(C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](CC(=O)[C@H]5C[C@@H](O)CC[C@@]54C)[C@@H]3CC[C@@H]1[C@]2(C)O,430.33157,[M+H]+,20.0,val,C[C@H]1CC[C@@H]2N(C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](CC(=O)[C@H]5C[C@@H](O)CC[C@@]54C)[C@@H]3CC[C@@H]1[C@]2(C)O +497195,C[C@H]1CC[C@@H]2N(C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](CC(=O)[C@H]5C[C@@H](O)CC[C@@]54C)[C@@H]3CC[C@@H]1[C@]2(C)O,430.33157,[M+H]+,45.0,val,C[C@H]1CC[C@@H]2N(C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](CC(=O)[C@H]5C[C@@H](O)CC[C@@]54C)[C@@H]3CC[C@@H]1[C@]2(C)O +497196,C[C@H]1CC[C@@H]2N(C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](CC(=O)[C@H]5C[C@@H](O)CC[C@@]54C)[C@@H]3CC[C@@H]1[C@]2(C)O,430.33157,[M+H]+,60.0,val,C[C@H]1CC[C@@H]2N(C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](CC(=O)[C@H]5C[C@@H](O)CC[C@@]54C)[C@@H]3CC[C@@H]1[C@]2(C)O +497197,C[C@H]1CC[C@@H]2N(C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](CC(=O)[C@H]5C[C@@H](O)CC[C@@]54C)[C@@H]3CC[C@@H]1[C@]2(C)O,430.33157,[M+H]+,20.0,val,C[C@H]1CC[C@@H]2N(C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](CC(=O)[C@H]5C[C@@H](O)CC[C@@]54C)[C@@H]3CC[C@@H]1[C@]2(C)O +497198,C[C@H]1CC[C@@H]2N(C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](CC(=O)[C@H]5C[C@@H](O)CC[C@@]54C)[C@@H]3CC[C@@H]1[C@]2(C)O,430.33157,[M+H]+,45.0,val,C[C@H]1CC[C@@H]2N(C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](CC(=O)[C@H]5C[C@@H](O)CC[C@@]54C)[C@@H]3CC[C@@H]1[C@]2(C)O +497199,C[C@H]1CC[C@@H]2N(C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](CC(=O)[C@H]5C[C@H](O)CC[C@@]54C)[C@@H]3CC[C@H]1[C@]2(C)O,430.33157,[M+H]+,20.0,val,C[C@H]1CC[C@@H]2N(C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](CC(=O)[C@H]5C[C@H](O)CC[C@@]54C)[C@@H]3CC[C@H]1[C@]2(C)O +497200,C[C@H]1CC[C@@H]2N(C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](CC(=O)[C@H]5C[C@H](O)CC[C@@]54C)[C@@H]3CC[C@H]1[C@]2(C)O,430.33157,[M+H]+,20.0,val,C[C@H]1CC[C@@H]2N(C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](CC(=O)[C@H]5C[C@H](O)CC[C@@]54C)[C@@H]3CC[C@H]1[C@]2(C)O +497201,C[C@H]1CC[C@@H]2N(C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](CC(=O)[C@H]5C[C@H](O)CC[C@@]54C)[C@@H]3CC[C@H]1[C@]2(C)O,430.33157,[M+H]+,45.0,val,C[C@H]1CC[C@@H]2N(C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](CC(=O)[C@H]5C[C@H](O)CC[C@@]54C)[C@@H]3CC[C@H]1[C@]2(C)O +497202,C[C@H]1CC[C@@H]2N(C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](CC(=O)[C@H]5C[C@H](O)CC[C@@]54C)[C@@H]3CC[C@H]1[C@]2(C)O,430.33157,[M+H]+,60.0,val,C[C@H]1CC[C@@H]2N(C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](CC(=O)[C@H]5C[C@H](O)CC[C@@]54C)[C@@H]3CC[C@H]1[C@]2(C)O +497203,C[C@H]1CC[C@@H]2N(C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](CC(=O)[C@H]5C[C@H](O)CC[C@@]54C)[C@@H]3CC[C@H]1[C@]2(C)O,430.33157,[M+H]+,20.0,val,C[C@H]1CC[C@@H]2N(C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](CC(=O)[C@H]5C[C@H](O)CC[C@@]54C)[C@@H]3CC[C@H]1[C@]2(C)O +497204,C[C@H]1CC[C@@H]2N(C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](CC(=O)[C@H]5C[C@H](O)CC[C@@]54C)[C@@H]3CC[C@H]1[C@]2(C)O,430.33157,[M+H]+,45.0,val,C[C@H]1CC[C@@H]2N(C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](CC(=O)[C@H]5C[C@H](O)CC[C@@]54C)[C@@H]3CC[C@H]1[C@]2(C)O +497205,C[C@H]1CC[C@@H]2N(C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](CC(=O)[C@H]5C[C@H](O)CC[C@@]54C)[C@@H]3CC[C@H]1[C@]2(C)O,430.33157,[M+H]+,60.0,val,C[C@H]1CC[C@@H]2N(C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](CC(=O)[C@H]5C[C@H](O)CC[C@@]54C)[C@@H]3CC[C@H]1[C@]2(C)O +497206,C[C@H]1CC[C@@H]2N(C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](CC(=O)[C@H]5C[C@H](O)CC[C@@]54C)[C@@H]3CC[C@H]1[C@]2(C)O,430.33157,[M+H]+,20.0,val,C[C@H]1CC[C@@H]2N(C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](CC(=O)[C@H]5C[C@H](O)CC[C@@]54C)[C@@H]3CC[C@H]1[C@]2(C)O +497207,C[C@H]1CC[C@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C,416.35231,[M+H]+,20.0,val,C[C@H]1CC[C@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C +497208,C[C@H]1CC[C@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C,416.35231,[M+H]+,20.0,val,C[C@H]1CC[C@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C +497209,C[C@H]1CC[C@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C,416.35231,[M+H]+,60.0,val,C[C@H]1CC[C@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C +497210,C[C@H]1CC[C@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C,416.35231,[M+H]+,20.0,val,C[C@H]1CC[C@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C +497211,C[C@H]1CC[C@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C,416.35231,[M+H]+,60.0,val,C[C@H]1CC[C@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C +497212,C[C@H]1CC[C@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C,416.35231,[M+H]+,20.0,val,C[C@H]1CC[C@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C +497213,C[C@H]1CC[C@H]2[C@H](C)[C@@H]3CC[C@@H]4[C@@H](C[C@H]5[C@H]4C[C@@H](O)[C@H]4C[C@@H](O)CC[C@@]45C)[C@@H]3CN2C1,416.35231,[M+H]+,20.0,val,C[C@H]1CC[C@H]2[C@H](C)[C@@H]3CC[C@@H]4[C@@H](C[C@H]5[C@H]4C[C@@H](O)[C@H]4C[C@@H](O)CC[C@@]45C)[C@@H]3CN2C1 +497214,C[C@H]1CC[C@H]2[C@H](C)[C@@H]3CC[C@@H]4[C@@H](C[C@H]5[C@H]4C[C@@H](O)[C@H]4C[C@@H](O)CC[C@@]45C)[C@@H]3CN2C1,416.35231,[M+H]+,20.0,val,C[C@H]1CC[C@H]2[C@H](C)[C@@H]3CC[C@@H]4[C@@H](C[C@H]5[C@H]4C[C@@H](O)[C@H]4C[C@@H](O)CC[C@@]45C)[C@@H]3CN2C1 +497215,C[C@H]1CC[C@H]2[C@H](C)[C@@H]3CC[C@@H]4[C@@H](C[C@H]5[C@H]4C[C@@H](O)[C@H]4C[C@@H](O)CC[C@@]45C)[C@@H]3CN2C1,416.35231,[M+H]+,60.0,val,C[C@H]1CC[C@H]2[C@H](C)[C@@H]3CC[C@@H]4[C@@H](C[C@H]5[C@H]4C[C@@H](O)[C@H]4C[C@@H](O)CC[C@@]45C)[C@@H]3CN2C1 +497216,C[C@H]1CC[C@H]2[C@H](C)[C@@H]3CC[C@@H]4[C@@H](C[C@H]5[C@H]4C[C@@H](O)[C@H]4C[C@@H](O)CC[C@@]45C)[C@@H]3CN2C1,416.35231,[M+H]+,20.0,val,C[C@H]1CC[C@H]2[C@H](C)[C@@H]3CC[C@@H]4[C@@H](C[C@H]5[C@H]4C[C@@H](O)[C@H]4C[C@@H](O)CC[C@@]45C)[C@@H]3CN2C1 +497217,C[C@H]1CC[C@H]2[C@H](C)[C@@H]3CC[C@@H]4[C@@H](C[C@H]5[C@H]4C[C@@H](O)[C@H]4C[C@@H](O)CC[C@@]45C)[C@@H]3CN2C1,416.35231,[M+H]+,75.0,val,C[C@H]1CC[C@H]2[C@H](C)[C@@H]3CC[C@@H]4[C@@H](C[C@H]5[C@H]4C[C@@H](O)[C@H]4C[C@@H](O)CC[C@@]45C)[C@@H]3CN2C1 +497218,C[C@H]1CC[C@H]2[C@H](C)[C@@H]3CC[C@@H]4[C@@H](C[C@H]5[C@H]4C[C@@H](O)[C@H]4C[C@@H](O)CC[C@@]45C)[C@@H]3CN2C1,416.35231,[M+H]+,60.0,val,C[C@H]1CC[C@H]2[C@H](C)[C@@H]3CC[C@@H]4[C@@H](C[C@H]5[C@H]4C[C@@H](O)[C@H]4C[C@@H](O)CC[C@@]45C)[C@@H]3CN2C1 +497219,C[C@H]1CC[C@H]2[C@H](C)[C@@H]3CC[C@@H]4[C@@H](C[C@H]5[C@H]4C[C@@H](O)[C@H]4C[C@@H](O)CC[C@@]45C)[C@@H]3CN2C1,416.35231,[M+H]+,20.0,val,C[C@H]1CC[C@H]2[C@H](C)[C@@H]3CC[C@@H]4[C@@H](C[C@H]5[C@H]4C[C@@H](O)[C@H]4C[C@@H](O)CC[C@@]45C)[C@@H]3CN2C1 +497220,C[C@H]1CC[C@H]2[C@H](C)[C@@H]3CC[C@@H]4[C@@H](C[C@H]5[C@H]4C[C@@H](O)[C@H]4C[C@@H](O)CC[C@@]45C)[C@@H]3CN2C1,416.35231,[M+H]+,75.0,val,C[C@H]1CC[C@H]2[C@H](C)[C@@H]3CC[C@@H]4[C@@H](C[C@H]5[C@H]4C[C@@H](O)[C@H]4C[C@@H](O)CC[C@@]45C)[C@@H]3CN2C1 +497221,C[C@H]1CC[C@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C,416.35231,[M+H]+,20.0,val,C[C@H]1CC[C@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C +497222,C[C@H]1CC[C@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C,416.35231,[M+H]+,20.0,val,C[C@H]1CC[C@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C +497223,C[C@H]1CC[C@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C,416.35231,[M+H]+,60.0,val,C[C@H]1CC[C@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C +497224,C[C@H]1CC[C@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C,416.35231,[M+H]+,20.0,val,C[C@H]1CC[C@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C +497225,C[C@H]1CC[C@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C,416.35231,[M+H]+,60.0,val,C[C@H]1CC[C@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C +497226,C[C@H]1CC[C@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C,416.35231,[M+H]+,20.0,val,C[C@H]1CC[C@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C +497227,CCCCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1,388.39378,[M]+,20.0,val,CCCCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1 +497228,CCCCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1,388.39378,[M]+,20.0,val,CCCCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1 +497229,CCCCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1,388.39378,[M]+,60.0,val,CCCCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1 +497230,CCCCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1,388.39378,[M]+,20.0,val,CCCCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1 +497231,CCCCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1,388.39378,[M]+,45.0,val,CCCCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1 +497232,CCCCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1,388.39378,[M]+,60.0,val,CCCCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1 +497233,CCCCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1,388.39378,[M]+,20.0,val,CCCCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1 +497234,CCCCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1,388.39378,[M]+,45.0,val,CCCCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1 +497235,Cc1c(Nc2cc3c(cc2)/C(=C/c2ccc[nH]2)C(=O)N3)cc(NC(=O)Nc2c(F)ccc(C(F)(F)F)c2)cc1,534.15586,[M-H]-,20.0,val,Cc1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2F)cc1Nc1ccc2c(c1)NC(=O)/C2=C\c1ccc[nH]1 +497236,Cc1c(Nc2cc3c(cc2)/C(=C/c2ccc[nH]2)C(=O)N3)cc(NC(=O)Nc2c(F)ccc(C(F)(F)F)c2)cc1,534.15586,[M-H]-,20.0,val,Cc1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2F)cc1Nc1ccc2c(c1)NC(=O)/C2=C\c1ccc[nH]1 +497237,Cc1c(Nc2cc3c(cc2)/C(=C/c2ccc[nH]2)C(=O)N3)cc(NC(=O)Nc2c(F)ccc(C(F)(F)F)c2)cc1,534.15586,[M-H]-,60.0,val,Cc1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2F)cc1Nc1ccc2c(c1)NC(=O)/C2=C\c1ccc[nH]1 +497238,Cc1c(Nc2cc3c(cc2)/C(=C/c2ccc[nH]2)C(=O)N3)cc(NC(=O)Nc2c(F)ccc(C(F)(F)F)c2)cc1,534.15586,[M-H]-,15.0,val,Cc1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2F)cc1Nc1ccc2c(c1)NC(=O)/C2=C\c1ccc[nH]1 +497239,Cc1c(Nc2cc3c(cc2)/C(=C/c2ccc[nH]2)C(=O)N3)cc(NC(=O)Nc2c(F)ccc(C(F)(F)F)c2)cc1,534.15586,[M-H]-,20.0,val,Cc1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2F)cc1Nc1ccc2c(c1)NC(=O)/C2=C\c1ccc[nH]1 +497240,Cc1c(Nc2cc3c(cc2)/C(=C/c2ccc[nH]2)C(=O)N3)cc(NC(=O)Nc2c(F)ccc(C(F)(F)F)c2)cc1,570.13254,[M+Cl]-,20.0,val,Cc1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2F)cc1Nc1ccc2c(c1)NC(=O)/C2=C\c1ccc[nH]1 +497241,Cc1c(Nc2cc3c(cc2)/C(=C/c2ccc[nH]2)C(=O)N3)cc(NC(=O)Nc2c(F)ccc(C(F)(F)F)c2)cc1,570.13254,[M+Cl]-,20.0,val,Cc1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2F)cc1Nc1ccc2c(c1)NC(=O)/C2=C\c1ccc[nH]1 +497242,Cc1c(Nc2cc3c(cc2)/C(=C/c2ccc[nH]2)C(=O)N3)cc(NC(=O)Nc2c(F)ccc(C(F)(F)F)c2)cc1,570.13254,[M+Cl]-,60.0,val,Cc1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2F)cc1Nc1ccc2c(c1)NC(=O)/C2=C\c1ccc[nH]1 +497243,Cc1c(Nc2cc3c(cc2)/C(=C/c2ccc[nH]2)C(=O)N3)cc(NC(=O)Nc2c(F)ccc(C(F)(F)F)c2)cc1,570.13254,[M+Cl]-,15.0,val,Cc1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2F)cc1Nc1ccc2c(c1)NC(=O)/C2=C\c1ccc[nH]1 +497244,Cc1c(Nc2cc3c(cc2)/C(=C/c2ccc[nH]2)C(=O)N3)cc(NC(=O)Nc2c(F)ccc(C(F)(F)F)c2)cc1,570.13254,[M+Cl]-,20.0,val,Cc1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2F)cc1Nc1ccc2c(c1)NC(=O)/C2=C\c1ccc[nH]1 +497245,Cc1c(Nc2cc3c(cc2)/C(=C/c2ccc[nH]2)C(=O)N3)cc(NC(=O)Nc2c(F)ccc(C(F)(F)F)c2)cc1,580.16134,[M+FA]-,20.0,val,Cc1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2F)cc1Nc1ccc2c(c1)NC(=O)/C2=C\c1ccc[nH]1 +497246,Cc1c(Nc2cc3c(cc2)/C(=C/c2ccc[nH]2)C(=O)N3)cc(NC(=O)Nc2c(F)ccc(C(F)(F)F)c2)cc1,580.16134,[M+FA]-,20.0,val,Cc1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2F)cc1Nc1ccc2c(c1)NC(=O)/C2=C\c1ccc[nH]1 +497247,Cc1c(Nc2cc3c(cc2)/C(=C/c2ccc[nH]2)C(=O)N3)cc(NC(=O)Nc2c(F)ccc(C(F)(F)F)c2)cc1,580.16134,[M+FA]-,60.0,val,Cc1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2F)cc1Nc1ccc2c(c1)NC(=O)/C2=C\c1ccc[nH]1 +497248,Cc1c(Nc2cc3c(cc2)/C(=C/c2ccc[nH]2)C(=O)N3)cc(NC(=O)Nc2c(F)ccc(C(F)(F)F)c2)cc1,580.16134,[M+FA]-,15.0,val,Cc1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2F)cc1Nc1ccc2c(c1)NC(=O)/C2=C\c1ccc[nH]1 +497249,Cc1c(Nc2cc3c(cc2)/C(=C/c2ccc[nH]2)C(=O)N3)cc(NC(=O)Nc2c(F)ccc(C(F)(F)F)c2)cc1,580.16134,[M+FA]-,20.0,val,Cc1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2F)cc1Nc1ccc2c(c1)NC(=O)/C2=C\c1ccc[nH]1 +497250,Cc1c(Nc2cc3c(cc2)/C(=C/c2ccc[nH]2)C(=O)N3)cc(NC(=O)Nc2c(F)ccc(C(F)(F)F)c2)cc1,580.16134,[M+FA]-,60.0,val,Cc1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2F)cc1Nc1ccc2c(c1)NC(=O)/C2=C\c1ccc[nH]1 +497251,Cc1c(Nc2cc3c(cc2)/C(=C/c2ccc[nH]2)C(=O)N3)cc(NC(=O)Nc2c(F)ccc(C(F)(F)F)c2)cc1,580.16134,[M+FA]-,15.0,val,Cc1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2F)cc1Nc1ccc2c(c1)NC(=O)/C2=C\c1ccc[nH]1 +497252,Cc1c(Nc2cc3c(cc2)/C(=C/c2ccc[nH]2)C(=O)N3)cc(NC(=O)Nc2c(F)ccc(C(F)(F)F)c2)cc1,580.16134,[M+FA]-,20.0,val,Cc1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2F)cc1Nc1ccc2c(c1)NC(=O)/C2=C\c1ccc[nH]1 +497253,Cc1c(Nc2cc3c(cc2)/C(=C/c2ccc[nH]2)C(=O)N3)cc(NC(=O)Nc2c(F)ccc(C(F)(F)F)c2)cc1,536.17041,[M+H]+,20.0,val,Cc1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2F)cc1Nc1ccc2c(c1)NC(=O)/C2=C\c1ccc[nH]1 +497254,Cc1c(Nc2cc3c(cc2)/C(=C/c2ccc[nH]2)C(=O)N3)cc(NC(=O)Nc2c(F)ccc(C(F)(F)F)c2)cc1,536.17041,[M+H]+,20.0,val,Cc1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2F)cc1Nc1ccc2c(c1)NC(=O)/C2=C\c1ccc[nH]1 +497255,Cc1c(Nc2cc3c(cc2)/C(=C/c2ccc[nH]2)C(=O)N3)cc(NC(=O)Nc2c(F)ccc(C(F)(F)F)c2)cc1,536.17041,[M+H]+,60.0,val,Cc1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2F)cc1Nc1ccc2c(c1)NC(=O)/C2=C\c1ccc[nH]1 +497256,Cc1c(Nc2cc3c(cc2)/C(=C/c2ccc[nH]2)C(=O)N3)cc(NC(=O)Nc2c(F)ccc(C(F)(F)F)c2)cc1,536.17041,[M+H]+,20.0,val,Cc1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2F)cc1Nc1ccc2c(c1)NC(=O)/C2=C\c1ccc[nH]1 +497257,Cc1c(Nc2cc3c(cc2)/C(=C/c2ccc[nH]2)C(=O)N3)cc(NC(=O)Nc2c(F)ccc(C(F)(F)F)c2)cc1,536.17041,[M+H]+,45.0,val,Cc1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2F)cc1Nc1ccc2c(c1)NC(=O)/C2=C\c1ccc[nH]1 +497258,O=C(O)c1cc(N2CC(O)(c3c(Cl)cc(OCc4c(C5CC5)onc4-c4c(Cl)cccc4Cl)cc3)C2)ncc1,584.05523,[M-H]-,20.0,val,O=C(O)c1ccnc(N2CC(O)(c3ccc(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)cc3Cl)C2)c1 +497259,O=C(O)c1cc(N2CC(O)(c3c(Cl)cc(OCc4c(C5CC5)onc4-c4c(Cl)cccc4Cl)cc3)C2)ncc1,584.05523,[M-H]-,20.0,val,O=C(O)c1ccnc(N2CC(O)(c3ccc(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)cc3Cl)C2)c1 +497260,O=C(O)c1cc(N2CC(O)(c3c(Cl)cc(OCc4c(C5CC5)onc4-c4c(Cl)cccc4Cl)cc3)C2)ncc1,584.05523,[M-H]-,60.0,val,O=C(O)c1ccnc(N2CC(O)(c3ccc(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)cc3Cl)C2)c1 +497261,O=C(O)c1cc(N2CC(O)(c3c(Cl)cc(OCc4c(C5CC5)onc4-c4c(Cl)cccc4Cl)cc3)C2)ncc1,584.05523,[M-H]-,30.0,val,O=C(O)c1ccnc(N2CC(O)(c3ccc(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)cc3Cl)C2)c1 +497262,O=C(O)c1cc(N2CC(O)(c3c(Cl)cc(OCc4c(C5CC5)onc4-c4c(Cl)cccc4Cl)cc3)C2)ncc1,584.05523,[M-H]-,20.0,val,O=C(O)c1ccnc(N2CC(O)(c3ccc(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)cc3Cl)C2)c1 +497263,O=C(O)c1cc(N2CC(O)(c3c(Cl)cc(OCc4c(C5CC5)onc4-c4c(Cl)cccc4Cl)cc3)C2)ncc1,584.05523,[M-H]-,60.0,val,O=C(O)c1ccnc(N2CC(O)(c3ccc(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)cc3Cl)C2)c1 +497264,O=C(O)c1cc(N2CC(O)(c3c(Cl)cc(OCc4c(C5CC5)onc4-c4c(Cl)cccc4Cl)cc3)C2)ncc1,584.05523,[M-H]-,30.0,val,O=C(O)c1ccnc(N2CC(O)(c3ccc(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)cc3Cl)C2)c1 +497265,O=C(O)c1cc(N2CC(O)(c3c(Cl)cc(OCc4c(C5CC5)onc4-c4c(Cl)cccc4Cl)cc3)C2)ncc1,584.05523,[M-H]-,20.0,val,O=C(O)c1ccnc(N2CC(O)(c3ccc(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)cc3Cl)C2)c1 +497266,O=C(O)c1cc(N2CC(O)(c3c(Cl)cc(OCc4c(C5CC5)onc4-c4c(Cl)cccc4Cl)cc3)C2)ncc1,586.06978,[M+H]+,20.0,val,O=C(O)c1ccnc(N2CC(O)(c3ccc(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)cc3Cl)C2)c1 +497267,O=C(O)c1cc(N2CC(O)(c3c(Cl)cc(OCc4c(C5CC5)onc4-c4c(Cl)cccc4Cl)cc3)C2)ncc1,586.06978,[M+H]+,20.0,val,O=C(O)c1ccnc(N2CC(O)(c3ccc(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)cc3Cl)C2)c1 +497268,O=C(O)c1cc(N2CC(O)(c3c(Cl)cc(OCc4c(C5CC5)onc4-c4c(Cl)cccc4Cl)cc3)C2)ncc1,586.06978,[M+H]+,60.0,val,O=C(O)c1ccnc(N2CC(O)(c3ccc(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)cc3Cl)C2)c1 +497269,O=C(O)c1cc(N2CC(O)(c3c(Cl)cc(OCc4c(C5CC5)onc4-c4c(Cl)cccc4Cl)cc3)C2)ncc1,586.06978,[M+H]+,30.0,val,O=C(O)c1ccnc(N2CC(O)(c3ccc(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)cc3Cl)C2)c1 +497270,O=C(O)c1cc(N2CC(O)(c3c(Cl)cc(OCc4c(C5CC5)onc4-c4c(Cl)cccc4Cl)cc3)C2)ncc1,586.06978,[M+H]+,20.0,val,O=C(O)c1ccnc(N2CC(O)(c3ccc(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)cc3Cl)C2)c1 +497271,O=C(O)c1cc(N2CC(O)(c3c(Cl)cc(OCc4c(C5CC5)onc4-c4c(Cl)cccc4Cl)cc3)C2)ncc1,586.06978,[M+H]+,60.0,val,O=C(O)c1ccnc(N2CC(O)(c3ccc(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)cc3Cl)C2)c1 +497272,O=C(O)c1cc(N2CC(O)(c3c(Cl)cc(OCc4c(C5CC5)onc4-c4c(Cl)cccc4Cl)cc3)C2)ncc1,586.06978,[M+H]+,30.0,val,O=C(O)c1ccnc(N2CC(O)(c3ccc(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)cc3Cl)C2)c1 +497273,O=C(O)c1cc(N2CC(O)(c3c(Cl)cc(OCc4c(C5CC5)onc4-c4c(Cl)cccc4Cl)cc3)C2)ncc1,586.06978,[M+H]+,20.0,val,O=C(O)c1ccnc(N2CC(O)(c3ccc(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)cc3Cl)C2)c1 +497274,CC(C)c1c(COc2cc(Cl)c(/C=C/c3cc(C(=O)O)ccc3)cc2)c(-c2c(Cl)cccc2Cl)no1,540.05416,[M-H]-,20.0,val,CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(/C=C/c2cccc(C(=O)O)c2)c(Cl)c1 +497275,CC(C)c1c(COc2cc(Cl)c(/C=C/c3cc(C(=O)O)ccc3)cc2)c(-c2c(Cl)cccc2Cl)no1,540.05416,[M-H]-,20.0,val,CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(/C=C/c2cccc(C(=O)O)c2)c(Cl)c1 +497276,CC(C)c1c(COc2cc(Cl)c(/C=C/c3cc(C(=O)O)ccc3)cc2)c(-c2c(Cl)cccc2Cl)no1,540.05416,[M-H]-,30.0,val,CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(/C=C/c2cccc(C(=O)O)c2)c(Cl)c1 +497277,CC(C)c1c(COc2cc(Cl)c(/C=C/c3cc(C(=O)O)ccc3)cc2)c(-c2c(Cl)cccc2Cl)no1,586.05964,[M+FA]-,20.0,val,CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(/C=C/c2cccc(C(=O)O)c2)c(Cl)c1 +497278,CC(C)c1c(COc2cc(Cl)c(/C=C/c3cc(C(=O)O)ccc3)cc2)c(-c2c(Cl)cccc2Cl)no1,586.05964,[M+FA]-,20.0,val,CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(/C=C/c2cccc(C(=O)O)c2)c(Cl)c1 +497279,CC(C)c1c(COc2cc(Cl)c(/C=C/c3cc(C(=O)O)ccc3)cc2)c(-c2c(Cl)cccc2Cl)no1,542.06872,[M+H]+,20.0,val,CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(/C=C/c2cccc(C(=O)O)c2)c(Cl)c1 +497280,CC(C)c1c(COc2cc(Cl)c(/C=C/c3cc(C(=O)O)ccc3)cc2)c(-c2c(Cl)cccc2Cl)no1,542.06872,[M+H]+,20.0,val,CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(/C=C/c2cccc(C(=O)O)c2)c(Cl)c1 +497281,CC(C)c1c(COc2cc(Cl)c(/C=C/c3cc(C(=O)O)ccc3)cc2)c(-c2c(Cl)cccc2Cl)no1,542.06872,[M+H]+,60.0,val,CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(/C=C/c2cccc(C(=O)O)c2)c(Cl)c1 +497282,CC(C)c1c(COc2cc(Cl)c(/C=C/c3cc(C(=O)O)ccc3)cc2)c(-c2c(Cl)cccc2Cl)no1,542.06872,[M+H]+,30.0,val,CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(/C=C/c2cccc(C(=O)O)c2)c(Cl)c1 +497283,CC(C)c1c(COc2cc(Cl)c(/C=C/c3cc(C(=O)O)ccc3)cc2)c(-c2c(Cl)cccc2Cl)no1,542.06872,[M+H]+,20.0,val,CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(/C=C/c2cccc(C(=O)O)c2)c(Cl)c1 +497284,Cc1cn(-c2cc(C(F)(F)F)cc(NC(=O)c3cc(Nc4nccc(-c5cnccc5)n4)c(C)cc3)c2)cn1,528.17652,[M-H]-,60.0,val,Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1 +497285,Cc1cn(-c2cc(C(F)(F)F)cc(NC(=O)c3cc(Nc4nccc(-c5cnccc5)n4)c(C)cc3)c2)cn1,528.17652,[M-H]-,60.0,val,Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1 +497286,Cc1cn(-c2cc(C(F)(F)F)cc(NC(=O)c3cc(Nc4nccc(-c5cnccc5)n4)c(C)cc3)c2)cn1,528.17652,[M-H]-,20.0,val,Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1 +497287,Cc1cn(-c2cc(C(F)(F)F)cc(NC(=O)c3cc(Nc4nccc(-c5cnccc5)n4)c(C)cc3)c2)cn1,528.17652,[M-H]-,60.0,val,Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1 +497288,Cc1cn(-c2cc(C(F)(F)F)cc(NC(=O)c3cc(Nc4nccc(-c5cnccc5)n4)c(C)cc3)c2)cn1,528.17652,[M-H]-,60.0,val,Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1 +497289,Cc1cn(-c2cc(C(F)(F)F)cc(NC(=O)c3cc(Nc4nccc(-c5cnccc5)n4)c(C)cc3)c2)cn1,528.17652,[M-H]-,20.0,val,Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1 +497290,Cc1cn(-c2cc(C(F)(F)F)cc(NC(=O)c3cc(Nc4nccc(-c5cnccc5)n4)c(C)cc3)c2)cn1,528.17652,[M-H]-,20.0,val,Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1 +497291,Cc1cn(-c2cc(C(F)(F)F)cc(NC(=O)c3cc(Nc4nccc(-c5cnccc5)n4)c(C)cc3)c2)cn1,528.17652,[M-H]-,60.0,val,Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1 +497292,Cc1cn(-c2cc(C(F)(F)F)cc(NC(=O)c3cc(Nc4nccc(-c5cnccc5)n4)c(C)cc3)c2)cn1,528.17652,[M-H]-,20.0,val,Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1 +497293,Cc1cn(-c2cc(C(F)(F)F)cc(NC(=O)c3cc(Nc4nccc(-c5cnccc5)n4)c(C)cc3)c2)cn1,528.17652,[M-H]-,60.0,val,Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1 +497294,Cc1cn(-c2cc(C(F)(F)F)cc(NC(=O)c3cc(Nc4nccc(-c5cnccc5)n4)c(C)cc3)c2)cn1,530.19107,[M+H]+,20.0,val,Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1 +497295,Cc1cn(-c2cc(C(F)(F)F)cc(NC(=O)c3cc(Nc4nccc(-c5cnccc5)n4)c(C)cc3)c2)cn1,530.19107,[M+H]+,20.0,val,Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1 +497296,Cc1cn(-c2cc(C(F)(F)F)cc(NC(=O)c3cc(Nc4nccc(-c5cnccc5)n4)c(C)cc3)c2)cn1,530.19107,[M+H]+,60.0,val,Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1 +497297,Cc1cn(-c2cc(C(F)(F)F)cc(NC(=O)c3cc(Nc4nccc(-c5cnccc5)n4)c(C)cc3)c2)cn1,530.19107,[M+H]+,30.0,val,Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1 +497298,Cc1cn(-c2cc(C(F)(F)F)cc(NC(=O)c3cc(Nc4nccc(-c5cnccc5)n4)c(C)cc3)c2)cn1,530.19107,[M+H]+,20.0,val,Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1 +497299,Cc1cn(-c2cc(C(F)(F)F)cc(NC(=O)c3cc(Nc4nccc(-c5cnccc5)n4)c(C)cc3)c2)cn1,530.19107,[M+H]+,20.0,val,Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1 +497300,Cc1cn(-c2cc(C(F)(F)F)cc(NC(=O)c3cc(Nc4nccc(-c5cnccc5)n4)c(C)cc3)c2)cn1,530.19107,[M+H]+,20.0,val,Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1 +497301,Cc1cn(-c2cc(C(F)(F)F)cc(NC(=O)c3cc(Nc4nccc(-c5cnccc5)n4)c(C)cc3)c2)cn1,530.19107,[M+H]+,60.0,val,Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1 +497302,Cc1cn(-c2cc(C(F)(F)F)cc(NC(=O)c3cc(Nc4nccc(-c5cnccc5)n4)c(C)cc3)c2)cn1,530.19107,[M+H]+,20.0,val,Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1 +497303,Cc1cn(-c2cc(C(F)(F)F)cc(NC(=O)c3cc(Nc4nccc(-c5cnccc5)n4)c(C)cc3)c2)cn1,530.19107,[M+H]+,45.0,val,Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1 +497304,Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1,528.17652,[M-H]-,20.0,val,Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1 +497305,Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1,528.17652,[M-H]-,20.0,val,Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1 +497306,Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1,528.17652,[M-H]-,60.0,val,Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1 +497307,Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1,528.17652,[M-H]-,20.0,val,Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1 +497308,Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1,528.17652,[M-H]-,60.0,val,Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1 +497309,Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1,528.17652,[M-H]-,20.0,val,Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1 +497310,Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1,564.15319,[M+Cl]-,15.0,val,Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1 +497311,Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1,564.15319,[M+Cl]-,15.0,val,Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1 +497312,Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1,564.15319,[M+Cl]-,60.0,val,Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1 +497313,Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1,574.182,[M+FA]-,20.0,val,Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1 +497314,Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1,574.182,[M+FA]-,20.0,val,Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1 +497315,Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1,574.182,[M+FA]-,60.0,val,Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1 +497316,Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1,574.182,[M+FA]-,15.0,val,Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1 +497317,Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1,574.182,[M+FA]-,20.0,val,Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1 +497318,Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1,530.19107,[M+H]+,20.0,val,Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1 +497319,Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1,530.19107,[M+H]+,20.0,val,Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1 +497320,Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1,530.19107,[M+H]+,60.0,val,Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1 +497321,Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1,530.19107,[M+H]+,20.0,val,Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1 +497322,Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1,530.19107,[M+H]+,45.0,val,Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1 +497323,Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1,530.19107,[M+H]+,60.0,val,Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1 +497324,Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1,530.19107,[M+H]+,20.0,val,Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1 +497325,Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1,530.19107,[M+H]+,45.0,val,Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1 +497326,Cc1cnc(Cl)nc1-c1ccc(N(Cc2ccc(CNC(=O)C(F)F)cc2)C(=O)c2c(O)cc(O)cc2)cc1,551.13031,[M-H]-,20.0,val,Cc1cnc(Cl)nc1-c1ccc(N(Cc2ccc(CNC(=O)C(F)F)cc2)C(=O)c2ccc(O)cc2O)cc1 +497327,Cc1cnc(Cl)nc1-c1ccc(N(Cc2ccc(CNC(=O)C(F)F)cc2)C(=O)c2c(O)cc(O)cc2)cc1,551.13031,[M-H]-,20.0,val,Cc1cnc(Cl)nc1-c1ccc(N(Cc2ccc(CNC(=O)C(F)F)cc2)C(=O)c2ccc(O)cc2O)cc1 +497328,Cc1cnc(Cl)nc1-c1ccc(N(Cc2ccc(CNC(=O)C(F)F)cc2)C(=O)c2c(O)cc(O)cc2)cc1,551.13031,[M-H]-,60.0,val,Cc1cnc(Cl)nc1-c1ccc(N(Cc2ccc(CNC(=O)C(F)F)cc2)C(=O)c2ccc(O)cc2O)cc1 +497329,Cc1cnc(Cl)nc1-c1ccc(N(Cc2ccc(CNC(=O)C(F)F)cc2)C(=O)c2c(O)cc(O)cc2)cc1,551.13031,[M-H]-,15.0,val,Cc1cnc(Cl)nc1-c1ccc(N(Cc2ccc(CNC(=O)C(F)F)cc2)C(=O)c2ccc(O)cc2O)cc1 +497330,Cc1cnc(Cl)nc1-c1ccc(N(Cc2ccc(CNC(=O)C(F)F)cc2)C(=O)c2c(O)cc(O)cc2)cc1,551.13031,[M-H]-,20.0,val,Cc1cnc(Cl)nc1-c1ccc(N(Cc2ccc(CNC(=O)C(F)F)cc2)C(=O)c2ccc(O)cc2O)cc1 +497331,Cc1cnc(Cl)nc1-c1ccc(N(Cc2ccc(CNC(=O)C(F)F)cc2)C(=O)c2c(O)cc(O)cc2)cc1,553.14487,[M+H]+,20.0,val,Cc1cnc(Cl)nc1-c1ccc(N(Cc2ccc(CNC(=O)C(F)F)cc2)C(=O)c2ccc(O)cc2O)cc1 +497332,Cc1cnc(Cl)nc1-c1ccc(N(Cc2ccc(CNC(=O)C(F)F)cc2)C(=O)c2c(O)cc(O)cc2)cc1,553.14487,[M+H]+,20.0,val,Cc1cnc(Cl)nc1-c1ccc(N(Cc2ccc(CNC(=O)C(F)F)cc2)C(=O)c2ccc(O)cc2O)cc1 +497333,Cc1cnc(Cl)nc1-c1ccc(N(Cc2ccc(CNC(=O)C(F)F)cc2)C(=O)c2c(O)cc(O)cc2)cc1,553.14487,[M+H]+,60.0,val,Cc1cnc(Cl)nc1-c1ccc(N(Cc2ccc(CNC(=O)C(F)F)cc2)C(=O)c2ccc(O)cc2O)cc1 +497334,Cc1cnc(Cl)nc1-c1ccc(N(Cc2ccc(CNC(=O)C(F)F)cc2)C(=O)c2c(O)cc(O)cc2)cc1,553.14487,[M+H]+,15.0,val,Cc1cnc(Cl)nc1-c1ccc(N(Cc2ccc(CNC(=O)C(F)F)cc2)C(=O)c2ccc(O)cc2O)cc1 +497335,Cc1cnc(Cl)nc1-c1ccc(N(Cc2ccc(CNC(=O)C(F)F)cc2)C(=O)c2c(O)cc(O)cc2)cc1,553.14487,[M+H]+,20.0,val,Cc1cnc(Cl)nc1-c1ccc(N(Cc2ccc(CNC(=O)C(F)F)cc2)C(=O)c2ccc(O)cc2O)cc1 +497336,Cc1cnc(Cl)nc1-c1ccc(N(Cc2ccc(CNC(=O)C(F)F)cc2)C(=O)c2c(O)cc(O)cc2)cc1,553.14487,[M+H]+,60.0,val,Cc1cnc(Cl)nc1-c1ccc(N(Cc2ccc(CNC(=O)C(F)F)cc2)C(=O)c2ccc(O)cc2O)cc1 +497337,Cc1cnc(Cl)nc1-c1ccc(N(Cc2ccc(CNC(=O)C(F)F)cc2)C(=O)c2c(O)cc(O)cc2)cc1,553.14487,[M+H]+,20.0,val,Cc1cnc(Cl)nc1-c1ccc(N(Cc2ccc(CNC(=O)C(F)F)cc2)C(=O)c2ccc(O)cc2O)cc1 +497338,CC(C)(C)c1nc(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)c3ccccc23)c2c(N)nccn12,517.19692,[M-H]-,20.0,val,CC(C)(C)c1nc(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)c3ccccc23)c2c(N)nccn12 +497339,CC(C)(C)c1nc(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)c3ccccc23)c2c(N)nccn12,517.19692,[M-H]-,20.0,val,CC(C)(C)c1nc(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)c3ccccc23)c2c(N)nccn12 +497340,CC(C)(C)c1nc(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)c3ccccc23)c2c(N)nccn12,517.19692,[M-H]-,60.0,val,CC(C)(C)c1nc(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)c3ccccc23)c2c(N)nccn12 +497341,CC(C)(C)c1nc(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)c3ccccc23)c2c(N)nccn12,517.19692,[M-H]-,15.0,val,CC(C)(C)c1nc(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)c3ccccc23)c2c(N)nccn12 +497342,CC(C)(C)c1nc(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)c3ccccc23)c2c(N)nccn12,517.19692,[M-H]-,20.0,val,CC(C)(C)c1nc(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)c3ccccc23)c2c(N)nccn12 +497343,CC(C)(C)c1nc(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)c3ccccc23)c2c(N)nccn12,517.19692,[M-H]-,60.0,val,CC(C)(C)c1nc(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)c3ccccc23)c2c(N)nccn12 +497344,CC(C)(C)c1nc(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)c3ccccc23)c2c(N)nccn12,517.19692,[M-H]-,15.0,val,CC(C)(C)c1nc(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)c3ccccc23)c2c(N)nccn12 +497345,CC(C)(C)c1nc(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)c3ccccc23)c2c(N)nccn12,517.19692,[M-H]-,20.0,val,CC(C)(C)c1nc(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)c3ccccc23)c2c(N)nccn12 +497346,CC(C)(C)c1nc(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)c3ccccc23)c2c(N)nccn12,553.17359,[M+Cl]-,20.0,val,CC(C)(C)c1nc(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)c3ccccc23)c2c(N)nccn12 +497347,CC(C)(C)c1nc(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)c3ccccc23)c2c(N)nccn12,553.17359,[M+Cl]-,20.0,val,CC(C)(C)c1nc(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)c3ccccc23)c2c(N)nccn12 +497348,CC(C)(C)c1nc(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)c3ccccc23)c2c(N)nccn12,553.17359,[M+Cl]-,60.0,val,CC(C)(C)c1nc(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)c3ccccc23)c2c(N)nccn12 +497349,CC(C)(C)c1nc(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)c3ccccc23)c2c(N)nccn12,553.17359,[M+Cl]-,15.0,val,CC(C)(C)c1nc(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)c3ccccc23)c2c(N)nccn12 +497350,CC(C)(C)c1nc(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)c3ccccc23)c2c(N)nccn12,553.17359,[M+Cl]-,20.0,val,CC(C)(C)c1nc(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)c3ccccc23)c2c(N)nccn12 +497351,CC(C)(C)c1nc(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)c3ccccc23)c2c(N)nccn12,563.2024,[M+FA]-,20.0,val,CC(C)(C)c1nc(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)c3ccccc23)c2c(N)nccn12 +497352,CC(C)(C)c1nc(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)c3ccccc23)c2c(N)nccn12,563.2024,[M+FA]-,20.0,val,CC(C)(C)c1nc(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)c3ccccc23)c2c(N)nccn12 +497353,CC(C)(C)c1nc(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)c3ccccc23)c2c(N)nccn12,563.2024,[M+FA]-,60.0,val,CC(C)(C)c1nc(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)c3ccccc23)c2c(N)nccn12 +497354,CC(C)(C)c1nc(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)c3ccccc23)c2c(N)nccn12,563.2024,[M+FA]-,15.0,val,CC(C)(C)c1nc(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)c3ccccc23)c2c(N)nccn12 +497355,CC(C)(C)c1nc(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)c3ccccc23)c2c(N)nccn12,563.2024,[M+FA]-,20.0,val,CC(C)(C)c1nc(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)c3ccccc23)c2c(N)nccn12 +497356,CC(C)(C)c1nc(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)c3ccccc23)c2c(N)nccn12,563.2024,[M+FA]-,60.0,val,CC(C)(C)c1nc(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)c3ccccc23)c2c(N)nccn12 +497357,CC(C)(C)c1nc(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)c3ccccc23)c2c(N)nccn12,563.2024,[M+FA]-,15.0,val,CC(C)(C)c1nc(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)c3ccccc23)c2c(N)nccn12 +497358,CC(C)(C)c1nc(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)c3ccccc23)c2c(N)nccn12,563.2024,[M+FA]-,20.0,val,CC(C)(C)c1nc(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)c3ccccc23)c2c(N)nccn12 +497359,CC(C)(C)c1nc(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)c3ccccc23)c2c(N)nccn12,519.21147,[M+H]+,20.0,val,CC(C)(C)c1nc(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)c3ccccc23)c2c(N)nccn12 +497360,CC(C)(C)c1nc(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)c3ccccc23)c2c(N)nccn12,519.21147,[M+H]+,20.0,val,CC(C)(C)c1nc(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)c3ccccc23)c2c(N)nccn12 +497361,CC(C)(C)c1nc(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)c3ccccc23)c2c(N)nccn12,519.21147,[M+H]+,60.0,val,CC(C)(C)c1nc(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)c3ccccc23)c2c(N)nccn12 +497362,CC(C)(C)c1nc(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)c3ccccc23)c2c(N)nccn12,519.21147,[M+H]+,45.0,val,CC(C)(C)c1nc(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)c3ccccc23)c2c(N)nccn12 +497363,CC(C)(C)c1nc(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)c3ccccc23)c2c(N)nccn12,519.21147,[M+H]+,60.0,val,CC(C)(C)c1nc(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)c3ccccc23)c2c(N)nccn12 +497364,CC(C)(C)c1nc(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)c3ccccc23)c2c(N)nccn12,519.21147,[M+H]+,45.0,val,CC(C)(C)c1nc(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)c3ccccc23)c2c(N)nccn12 +497365,CN1C(=O)c2ccccc2C(C(=O)NCCc2c[nH]c3ccccc23)C1c1cc2c(cc1)OCO2,466.17723,[M-H]-,20.0,val,CN1C(=O)c2ccccc2C(C(=O)NCCc2c[nH]c3ccccc23)C1c1ccc2c(c1)OCO2 +497366,CN1C(=O)c2ccccc2C(C(=O)NCCc2c[nH]c3ccccc23)C1c1cc2c(cc1)OCO2,466.17723,[M-H]-,20.0,val,CN1C(=O)c2ccccc2C(C(=O)NCCc2c[nH]c3ccccc23)C1c1ccc2c(c1)OCO2 +497367,CN1C(=O)c2ccccc2C(C(=O)NCCc2c[nH]c3ccccc23)C1c1cc2c(cc1)OCO2,466.17723,[M-H]-,60.0,val,CN1C(=O)c2ccccc2C(C(=O)NCCc2c[nH]c3ccccc23)C1c1ccc2c(c1)OCO2 +497368,CN1C(=O)c2ccccc2C(C(=O)NCCc2c[nH]c3ccccc23)C1c1cc2c(cc1)OCO2,466.17723,[M-H]-,30.0,val,CN1C(=O)c2ccccc2C(C(=O)NCCc2c[nH]c3ccccc23)C1c1ccc2c(c1)OCO2 +497369,CN1C(=O)c2ccccc2C(C(=O)NCCc2c[nH]c3ccccc23)C1c1cc2c(cc1)OCO2,466.17723,[M-H]-,20.0,val,CN1C(=O)c2ccccc2C(C(=O)NCCc2c[nH]c3ccccc23)C1c1ccc2c(c1)OCO2 +497370,CN1C(=O)c2ccccc2C(C(=O)NCCc2c[nH]c3ccccc23)C1c1cc2c(cc1)OCO2,512.18271,[M+FA]-,20.0,val,CN1C(=O)c2ccccc2C(C(=O)NCCc2c[nH]c3ccccc23)C1c1ccc2c(c1)OCO2 +497371,CN1C(=O)c2ccccc2C(C(=O)NCCc2c[nH]c3ccccc23)C1c1cc2c(cc1)OCO2,512.18271,[M+FA]-,20.0,val,CN1C(=O)c2ccccc2C(C(=O)NCCc2c[nH]c3ccccc23)C1c1ccc2c(c1)OCO2 +497372,CN1C(=O)c2ccccc2C(C(=O)NCCc2c[nH]c3ccccc23)C1c1cc2c(cc1)OCO2,512.18271,[M+FA]-,60.0,val,CN1C(=O)c2ccccc2C(C(=O)NCCc2c[nH]c3ccccc23)C1c1ccc2c(c1)OCO2 +497373,CN1C(=O)c2ccccc2C(C(=O)NCCc2c[nH]c3ccccc23)C1c1cc2c(cc1)OCO2,512.18271,[M+FA]-,15.0,val,CN1C(=O)c2ccccc2C(C(=O)NCCc2c[nH]c3ccccc23)C1c1ccc2c(c1)OCO2 +497374,CN1C(=O)c2ccccc2C(C(=O)NCCc2c[nH]c3ccccc23)C1c1cc2c(cc1)OCO2,512.18271,[M+FA]-,20.0,val,CN1C(=O)c2ccccc2C(C(=O)NCCc2c[nH]c3ccccc23)C1c1ccc2c(c1)OCO2 +497375,CN1C(=O)c2ccccc2C(C(=O)NCCc2c[nH]c3ccccc23)C1c1cc2c(cc1)OCO2,468.19178,[M+H]+,20.0,val,CN1C(=O)c2ccccc2C(C(=O)NCCc2c[nH]c3ccccc23)C1c1ccc2c(c1)OCO2 +497376,CN1C(=O)c2ccccc2C(C(=O)NCCc2c[nH]c3ccccc23)C1c1cc2c(cc1)OCO2,468.19178,[M+H]+,20.0,val,CN1C(=O)c2ccccc2C(C(=O)NCCc2c[nH]c3ccccc23)C1c1ccc2c(c1)OCO2 +497377,CN1C(=O)c2ccccc2C(C(=O)NCCc2c[nH]c3ccccc23)C1c1cc2c(cc1)OCO2,468.19178,[M+H]+,60.0,val,CN1C(=O)c2ccccc2C(C(=O)NCCc2c[nH]c3ccccc23)C1c1ccc2c(c1)OCO2 +497378,CN1C(=O)c2ccccc2C(C(=O)NCCc2c[nH]c3ccccc23)C1c1cc2c(cc1)OCO2,468.19178,[M+H]+,30.0,val,CN1C(=O)c2ccccc2C(C(=O)NCCc2c[nH]c3ccccc23)C1c1ccc2c(c1)OCO2 +497379,CN1C(=O)c2ccccc2C(C(=O)NCCc2c[nH]c3ccccc23)C1c1cc2c(cc1)OCO2,468.19178,[M+H]+,20.0,val,CN1C(=O)c2ccccc2C(C(=O)NCCc2c[nH]c3ccccc23)C1c1ccc2c(c1)OCO2 +497380,CCOc1ccc(-c2ccc(=O)n(CCNC(=O)C3c4ccccc4Oc4ccccc43)n2)cc1,468.19178,[M+H]+,20.0,val,CCOc1ccc(-c2ccc(=O)n(CCNC(=O)C3c4ccccc4Oc4ccccc43)n2)cc1 +497381,CCOc1ccc(-c2ccc(=O)n(CCNC(=O)C3c4ccccc4Oc4ccccc43)n2)cc1,468.19178,[M+H]+,20.0,val,CCOc1ccc(-c2ccc(=O)n(CCNC(=O)C3c4ccccc4Oc4ccccc43)n2)cc1 +497382,CCOc1ccc(-c2ccc(=O)n(CCNC(=O)C3c4ccccc4Oc4ccccc43)n2)cc1,468.19178,[M+H]+,60.0,val,CCOc1ccc(-c2ccc(=O)n(CCNC(=O)C3c4ccccc4Oc4ccccc43)n2)cc1 +497383,CCOc1ccc(-c2ccc(=O)n(CCNC(=O)C3c4ccccc4Oc4ccccc43)n2)cc1,468.19178,[M+H]+,30.0,val,CCOc1ccc(-c2ccc(=O)n(CCNC(=O)C3c4ccccc4Oc4ccccc43)n2)cc1 +497384,CCOc1ccc(-c2ccc(=O)n(CCNC(=O)C3c4ccccc4Oc4ccccc43)n2)cc1,468.19178,[M+H]+,20.0,val,CCOc1ccc(-c2ccc(=O)n(CCNC(=O)C3c4ccccc4Oc4ccccc43)n2)cc1 +497385,COc1cccc2c1OC1(C)CC2NC(=O)N1c1cccc(C(=O)N2CCN(c3ccccn3)CC2)c1,500.22923,[M+H]+,20.0,val,COc1cccc2c1OC1(C)CC2NC(=O)N1c1cccc(C(=O)N2CCN(c3ccccn3)CC2)c1 +497386,COc1cccc2c1OC1(C)CC2NC(=O)N1c1cccc(C(=O)N2CCN(c3ccccn3)CC2)c1,500.22923,[M+H]+,20.0,val,COc1cccc2c1OC1(C)CC2NC(=O)N1c1cccc(C(=O)N2CCN(c3ccccn3)CC2)c1 +497387,COc1cccc2c1OC1(C)CC2NC(=O)N1c1cccc(C(=O)N2CCN(c3ccccn3)CC2)c1,500.22923,[M+H]+,60.0,val,COc1cccc2c1OC1(C)CC2NC(=O)N1c1cccc(C(=O)N2CCN(c3ccccn3)CC2)c1 +497388,COc1cccc2c1OC1(C)CC2NC(=O)N1c1cccc(C(=O)N2CCN(c3ccccn3)CC2)c1,500.22923,[M+H]+,30.0,val,COc1cccc2c1OC1(C)CC2NC(=O)N1c1cccc(C(=O)N2CCN(c3ccccn3)CC2)c1 +497389,COc1cccc2c1OC1(C)CC2NC(=O)N1c1cccc(C(=O)N2CCN(c3ccccn3)CC2)c1,500.22923,[M+H]+,20.0,val,COc1cccc2c1OC1(C)CC2NC(=O)N1c1cccc(C(=O)N2CCN(c3ccccn3)CC2)c1 +497390,COc1cccc2c1OC1(C)CC2NC(=O)N1c1cccc(C(=O)N2CCN(c3ccccn3)CC2)c1,500.22923,[M+H]+,60.0,val,COc1cccc2c1OC1(C)CC2NC(=O)N1c1cccc(C(=O)N2CCN(c3ccccn3)CC2)c1 +497391,COc1cccc2c1OC1(C)CC2NC(=O)N1c1cccc(C(=O)N2CCN(c3ccccn3)CC2)c1,500.22923,[M+H]+,30.0,val,COc1cccc2c1OC1(C)CC2NC(=O)N1c1cccc(C(=O)N2CCN(c3ccccn3)CC2)c1 +497392,COc1cccc2c1OC1(C)CC2NC(=O)N1c1cccc(C(=O)N2CCN(c3ccccn3)CC2)c1,500.22923,[M+H]+,20.0,val,COc1cccc2c1OC1(C)CC2NC(=O)N1c1cccc(C(=O)N2CCN(c3ccccn3)CC2)c1 +497393,CC1(C)C(=O)N([C@H]2CCc3c2cccc3O)c2nc(Nc3cccc(CN4CCCC4)c3)ncc21,468.2405,[M-H]-,20.0,val,CC1(C)C(=O)N([C@H]2CCc3c(O)cccc32)c2nc(Nc3cccc(CN4CCCC4)c3)ncc21 +497394,CC1(C)C(=O)N([C@H]2CCc3c2cccc3O)c2nc(Nc3cccc(CN4CCCC4)c3)ncc21,468.2405,[M-H]-,20.0,val,CC1(C)C(=O)N([C@H]2CCc3c(O)cccc32)c2nc(Nc3cccc(CN4CCCC4)c3)ncc21 +497395,CC1(C)C(=O)N([C@H]2CCc3c2cccc3O)c2nc(Nc3cccc(CN4CCCC4)c3)ncc21,468.2405,[M-H]-,60.0,val,CC1(C)C(=O)N([C@H]2CCc3c(O)cccc32)c2nc(Nc3cccc(CN4CCCC4)c3)ncc21 +497396,CC1(C)C(=O)N([C@H]2CCc3c2cccc3O)c2nc(Nc3cccc(CN4CCCC4)c3)ncc21,468.2405,[M-H]-,30.0,val,CC1(C)C(=O)N([C@H]2CCc3c(O)cccc32)c2nc(Nc3cccc(CN4CCCC4)c3)ncc21 +497397,CC1(C)C(=O)N([C@H]2CCc3c2cccc3O)c2nc(Nc3cccc(CN4CCCC4)c3)ncc21,468.2405,[M-H]-,20.0,val,CC1(C)C(=O)N([C@H]2CCc3c(O)cccc32)c2nc(Nc3cccc(CN4CCCC4)c3)ncc21 +497398,CC1(C)C(=O)N([C@H]2CCc3c2cccc3O)c2nc(Nc3cccc(CN4CCCC4)c3)ncc21,504.21718,[M+Cl]-,20.0,val,CC1(C)C(=O)N([C@H]2CCc3c(O)cccc32)c2nc(Nc3cccc(CN4CCCC4)c3)ncc21 +497399,CC1(C)C(=O)N([C@H]2CCc3c2cccc3O)c2nc(Nc3cccc(CN4CCCC4)c3)ncc21,504.21718,[M+Cl]-,15.0,val,CC1(C)C(=O)N([C@H]2CCc3c(O)cccc32)c2nc(Nc3cccc(CN4CCCC4)c3)ncc21 +497400,CC1(C)C(=O)N([C@H]2CCc3c2cccc3O)c2nc(Nc3cccc(CN4CCCC4)c3)ncc21,514.24598,[M+FA]-,20.0,val,CC1(C)C(=O)N([C@H]2CCc3c(O)cccc32)c2nc(Nc3cccc(CN4CCCC4)c3)ncc21 +497401,CC1(C)C(=O)N([C@H]2CCc3c2cccc3O)c2nc(Nc3cccc(CN4CCCC4)c3)ncc21,514.24598,[M+FA]-,20.0,val,CC1(C)C(=O)N([C@H]2CCc3c(O)cccc32)c2nc(Nc3cccc(CN4CCCC4)c3)ncc21 +497402,CC1(C)C(=O)N([C@H]2CCc3c2cccc3O)c2nc(Nc3cccc(CN4CCCC4)c3)ncc21,514.24598,[M+FA]-,60.0,val,CC1(C)C(=O)N([C@H]2CCc3c(O)cccc32)c2nc(Nc3cccc(CN4CCCC4)c3)ncc21 +497403,CC1(C)C(=O)N([C@H]2CCc3c2cccc3O)c2nc(Nc3cccc(CN4CCCC4)c3)ncc21,514.24598,[M+FA]-,15.0,val,CC1(C)C(=O)N([C@H]2CCc3c(O)cccc32)c2nc(Nc3cccc(CN4CCCC4)c3)ncc21 +497404,CC1(C)C(=O)N([C@H]2CCc3c2cccc3O)c2nc(Nc3cccc(CN4CCCC4)c3)ncc21,514.24598,[M+FA]-,20.0,val,CC1(C)C(=O)N([C@H]2CCc3c(O)cccc32)c2nc(Nc3cccc(CN4CCCC4)c3)ncc21 +497405,CC1(C)C(=O)N([C@H]2CCc3c2cccc3O)c2nc(Nc3cccc(CN4CCCC4)c3)ncc21,514.24598,[M+FA]-,60.0,val,CC1(C)C(=O)N([C@H]2CCc3c(O)cccc32)c2nc(Nc3cccc(CN4CCCC4)c3)ncc21 +497406,CC1(C)C(=O)N([C@H]2CCc3c2cccc3O)c2nc(Nc3cccc(CN4CCCC4)c3)ncc21,514.24598,[M+FA]-,15.0,val,CC1(C)C(=O)N([C@H]2CCc3c(O)cccc32)c2nc(Nc3cccc(CN4CCCC4)c3)ncc21 +497407,CC1(C)C(=O)N([C@H]2CCc3c2cccc3O)c2nc(Nc3cccc(CN4CCCC4)c3)ncc21,514.24598,[M+FA]-,20.0,val,CC1(C)C(=O)N([C@H]2CCc3c(O)cccc32)c2nc(Nc3cccc(CN4CCCC4)c3)ncc21 +497408,CC1(C)C(=O)N([C@H]2CCc3c2cccc3O)c2nc(Nc3cccc(CN4CCCC4)c3)ncc21,470.25505,[M+H]+,20.0,val,CC1(C)C(=O)N([C@H]2CCc3c(O)cccc32)c2nc(Nc3cccc(CN4CCCC4)c3)ncc21 +497409,CC1(C)C(=O)N([C@H]2CCc3c2cccc3O)c2nc(Nc3cccc(CN4CCCC4)c3)ncc21,470.25505,[M+H]+,20.0,val,CC1(C)C(=O)N([C@H]2CCc3c(O)cccc32)c2nc(Nc3cccc(CN4CCCC4)c3)ncc21 +497410,CC1(C)C(=O)N([C@H]2CCc3c2cccc3O)c2nc(Nc3cccc(CN4CCCC4)c3)ncc21,470.25505,[M+H]+,60.0,val,CC1(C)C(=O)N([C@H]2CCc3c(O)cccc32)c2nc(Nc3cccc(CN4CCCC4)c3)ncc21 +497411,CC1(C)C(=O)N([C@H]2CCc3c2cccc3O)c2nc(Nc3cccc(CN4CCCC4)c3)ncc21,470.25505,[M+H]+,30.0,val,CC1(C)C(=O)N([C@H]2CCc3c(O)cccc32)c2nc(Nc3cccc(CN4CCCC4)c3)ncc21 +497412,CC1(C)C(=O)N([C@H]2CCc3c2cccc3O)c2nc(Nc3cccc(CN4CCCC4)c3)ncc21,470.25505,[M+H]+,20.0,val,CC1(C)C(=O)N([C@H]2CCc3c(O)cccc32)c2nc(Nc3cccc(CN4CCCC4)c3)ncc21 +497413,CC1(C)C(=O)N([C@H]2CCc3c2cccc3O)c2nc(Nc3cccc(CN4CCCC4)c3)ncc21,470.25505,[M+H]+,60.0,val,CC1(C)C(=O)N([C@H]2CCc3c(O)cccc32)c2nc(Nc3cccc(CN4CCCC4)c3)ncc21 +497414,CC1(C)C(=O)N([C@H]2CCc3c2cccc3O)c2nc(Nc3cccc(CN4CCCC4)c3)ncc21,470.25505,[M+H]+,30.0,val,CC1(C)C(=O)N([C@H]2CCc3c(O)cccc32)c2nc(Nc3cccc(CN4CCCC4)c3)ncc21 +497415,CC1(C)C(=O)N([C@H]2CCc3c2cccc3O)c2nc(Nc3cccc(CN4CCCC4)c3)ncc21,470.25505,[M+H]+,20.0,val,CC1(C)C(=O)N([C@H]2CCc3c(O)cccc32)c2nc(Nc3cccc(CN4CCCC4)c3)ncc21 +497416,COc1c(O)ccc(-c2c(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(=O)c3c(O)cc(O)cc3o2)c1,623.16176,[M-H]-,20.0,val,COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)ccc1O +497417,COc1c(O)ccc(-c2c(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(=O)c3c(O)cc(O)cc3o2)c1,623.16176,[M-H]-,20.0,val,COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)ccc1O +497418,COc1c(O)ccc(-c2c(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(=O)c3c(O)cc(O)cc3o2)c1,623.16176,[M-H]-,60.0,val,COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)ccc1O +497419,COc1c(O)ccc(-c2c(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(=O)c3c(O)cc(O)cc3o2)c1,623.16176,[M-H]-,20.0,val,COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)ccc1O +497420,COc1c(O)ccc(-c2c(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(=O)c3c(O)cc(O)cc3o2)c1,623.16176,[M-H]-,45.0,val,COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)ccc1O +497421,COc1c(O)ccc(-c2c(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(=O)c3c(O)cc(O)cc3o2)c1,623.16176,[M-H]-,60.0,val,COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)ccc1O +497422,COc1c(O)ccc(-c2c(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(=O)c3c(O)cc(O)cc3o2)c1,623.16176,[M-H]-,20.0,val,COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)ccc1O +497423,COc1c(O)ccc(-c2c(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(=O)c3c(O)cc(O)cc3o2)c1,623.16176,[M-H]-,45.0,val,COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)ccc1O +497424,COc1c(O)ccc(-c2c(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(=O)c3c(O)cc(O)cc3o2)c1,659.13844,[M+Cl]-,20.0,val,COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)ccc1O +497425,COc1c(O)ccc(-c2c(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(=O)c3c(O)cc(O)cc3o2)c1,659.13844,[M+Cl]-,20.0,val,COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)ccc1O +497426,COc1c(O)ccc(-c2c(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(=O)c3c(O)cc(O)cc3o2)c1,659.13844,[M+Cl]-,60.0,val,COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)ccc1O +497427,COc1c(O)ccc(-c2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(=O)c3c(O)cc(O)cc3o2)c1,623.16176,[M-H]-,20.0,val,COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)ccc1O +497428,COc1c(O)ccc(-c2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(=O)c3c(O)cc(O)cc3o2)c1,623.16176,[M-H]-,20.0,val,COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)ccc1O +497429,COc1c(O)ccc(-c2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(=O)c3c(O)cc(O)cc3o2)c1,623.16176,[M-H]-,60.0,val,COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)ccc1O +497430,COc1c(O)ccc(-c2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(=O)c3c(O)cc(O)cc3o2)c1,623.16176,[M-H]-,20.0,val,COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)ccc1O +497431,COc1c(O)ccc(-c2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(=O)c3c(O)cc(O)cc3o2)c1,623.16176,[M-H]-,45.0,val,COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)ccc1O +497432,COc1c(O)ccc(-c2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(=O)c3c(O)cc(O)cc3o2)c1,623.16176,[M-H]-,60.0,val,COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)ccc1O +497433,COc1c(O)ccc(-c2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(=O)c3c(O)cc(O)cc3o2)c1,623.16176,[M-H]-,20.0,val,COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)ccc1O +497434,COc1c(O)ccc(-c2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(=O)c3c(O)cc(O)cc3o2)c1,623.16176,[M-H]-,45.0,val,COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)ccc1O +497435,COc1c(O)ccc(-c2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(=O)c3c(O)cc(O)cc3o2)c1,659.13844,[M+Cl]-,20.0,val,COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)ccc1O +497436,COc1c(O)ccc(-c2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(=O)c3c(O)cc(O)cc3o2)c1,659.13844,[M+Cl]-,20.0,val,COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)ccc1O +497437,COc1c(O)ccc(-c2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(=O)c3c(O)cc(O)cc3o2)c1,659.13844,[M+Cl]-,60.0,val,COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)ccc1O +497438,COc1c(O)ccc(-c2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(=O)c3c(O)cc(O)cc3o2)c1,659.13844,[M+Cl]-,15.0,val,COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)ccc1O +497439,COc1c(O)ccc(-c2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(=O)c3c(O)cc(O)cc3o2)c1,659.13844,[M+Cl]-,20.0,val,COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)ccc1O +497440,COc1cc(O)c2c(=O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)oc2c1,659.13844,[M+Cl]-,20.0,val,COc1cc(O)c2c(=O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)oc2c1 +497441,COc1cc(O)c2c(=O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)oc2c1,659.13844,[M+Cl]-,20.0,val,COc1cc(O)c2c(=O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)oc2c1 +497442,COc1cc(O)c2c(=O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)oc2c1,659.13844,[M+Cl]-,60.0,val,COc1cc(O)c2c(=O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)oc2c1 +497443,COc1cc(O)c2c(=O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)oc2c1,659.13844,[M+Cl]-,30.0,val,COc1cc(O)c2c(=O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)oc2c1 +497444,COc1cc(O)c2c(=O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)oc2c1,659.13844,[M+Cl]-,20.0,val,COc1cc(O)c2c(=O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)oc2c1 +497445,COc1cc(O)c2c(=O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)oc2c1,669.16724,[M+FA]-,20.0,val,COc1cc(O)c2c(=O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)oc2c1 +497446,COc1cc(O)c2c(=O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)oc2c1,669.16724,[M+FA]-,20.0,val,COc1cc(O)c2c(=O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)oc2c1 +497447,COc1cc(O)c2c(=O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)oc2c1,669.16724,[M+FA]-,60.0,val,COc1cc(O)c2c(=O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)oc2c1 +497448,COc1cc(O)c2c(=O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)oc2c1,669.16724,[M+FA]-,15.0,val,COc1cc(O)c2c(=O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)oc2c1 +497449,COc1cc(O)c2c(=O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)oc2c1,669.16724,[M+FA]-,20.0,val,COc1cc(O)c2c(=O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)oc2c1 +497450,COc1cc(O)c2c(=O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)oc2c1,669.16724,[M+FA]-,60.0,val,COc1cc(O)c2c(=O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)oc2c1 +497451,COc1cc(O)c2c(=O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)oc2c1,669.16724,[M+FA]-,15.0,val,COc1cc(O)c2c(=O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)oc2c1 +497452,COc1cc(O)c2c(=O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)oc2c1,669.16724,[M+FA]-,20.0,val,COc1cc(O)c2c(=O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)oc2c1 +497453,COc1c(O)ccc(-c2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(=O)c3c(O)cc(O)cc3o2)c1,625.17631,[M+H]+,20.0,val,COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)ccc1O +497454,COc1c(O)ccc(-c2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(=O)c3c(O)cc(O)cc3o2)c1,625.17631,[M+H]+,20.0,val,COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)ccc1O +497455,COc1c(O)ccc(-c2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(=O)c3c(O)cc(O)cc3o2)c1,625.17631,[M+H]+,60.0,val,COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)ccc1O +497456,COc1c(O)ccc(-c2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(=O)c3c(O)cc(O)cc3o2)c1,625.17631,[M+H]+,15.0,val,COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)ccc1O +497457,COc1c(O)ccc(-c2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(=O)c3c(O)cc(O)cc3o2)c1,625.17631,[M+H]+,20.0,val,COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)ccc1O +497458,COc1cc(O)c2c(=O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)oc2c1,625.17631,[M+H]+,20.0,val,COc1cc(O)c2c(=O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)oc2c1 +497459,COc1cc(O)c2c(=O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)oc2c1,625.17631,[M+H]+,20.0,val,COc1cc(O)c2c(=O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)oc2c1 +497460,COc1cc(O)c2c(=O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)oc2c1,625.17631,[M+H]+,60.0,val,COc1cc(O)c2c(=O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)oc2c1 +497461,COc1cc(O)c2c(=O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)oc2c1,625.17631,[M+H]+,15.0,val,COc1cc(O)c2c(=O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)oc2c1 +497462,COc1cc(O)c2c(=O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)oc2c1,625.17631,[M+H]+,20.0,val,COc1cc(O)c2c(=O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)oc2c1 +497463,COc1c(O)ccc(-c2c(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(=O)c3c(O)cc(O)cc3o2)c1,625.17631,[M+H]+,20.0,val,COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)ccc1O +497464,COc1c(O)ccc(-c2c(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(=O)c3c(O)cc(O)cc3o2)c1,625.17631,[M+H]+,20.0,val,COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)ccc1O +497465,COc1c(O)ccc(-c2c(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(=O)c3c(O)cc(O)cc3o2)c1,625.17631,[M+H]+,60.0,val,COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)ccc1O +497466,COc1c(O)ccc(-c2c(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(=O)c3c(O)cc(O)cc3o2)c1,625.17631,[M+H]+,15.0,val,COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)ccc1O +497467,COc1c(O)ccc(-c2c(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(=O)c3c(O)cc(O)cc3o2)c1,625.17631,[M+H]+,20.0,val,COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)ccc1O +497468,COc1c(O)ccc(-c2c(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@H](O)[C@H](O)[C@H]3O)c(=O)c3c(O)cc(O)cc3o2)c1,623.16176,[M-H]-,20.0,val,COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)ccc1O +497469,COc1c(O)ccc(-c2c(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@H](O)[C@H](O)[C@H]3O)c(=O)c3c(O)cc(O)cc3o2)c1,623.16176,[M-H]-,20.0,val,COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)ccc1O +497470,COc1c(O)ccc(-c2c(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@H](O)[C@H](O)[C@H]3O)c(=O)c3c(O)cc(O)cc3o2)c1,623.16176,[M-H]-,60.0,val,COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)ccc1O +497471,COc1c(O)ccc(-c2c(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@H](O)[C@H](O)[C@H]3O)c(=O)c3c(O)cc(O)cc3o2)c1,623.16176,[M-H]-,20.0,val,COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)ccc1O +497472,COc1c(O)ccc(-c2c(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@H](O)[C@H](O)[C@H]3O)c(=O)c3c(O)cc(O)cc3o2)c1,623.16176,[M-H]-,45.0,val,COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)ccc1O +497473,COc1c(O)ccc(-c2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(=O)c3c(O)cc(O)cc3o2)c1,623.16176,[M-H]-,20.0,val,COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)ccc1O +497474,COc1c(O)ccc(-c2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(=O)c3c(O)cc(O)cc3o2)c1,623.16176,[M-H]-,20.0,val,COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)ccc1O +497475,COc1c(O)ccc(-c2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(=O)c3c(O)cc(O)cc3o2)c1,623.16176,[M-H]-,60.0,val,COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)ccc1O +497476,COc1c(O)ccc(-c2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(=O)c3c(O)cc(O)cc3o2)c1,623.16176,[M-H]-,20.0,val,COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)ccc1O +497477,COc1c(O)ccc(-c2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(=O)c3c(O)cc(O)cc3o2)c1,623.16176,[M-H]-,45.0,val,COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)ccc1O +497478,COc1c(O)ccc(-c2c(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@H](O)[C@H](O)[C@H]3O)c(=O)c3c(O)cc(O)cc3o2)c1,625.17631,[M+H]+,20.0,val,COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)ccc1O +497479,COc1c(O)ccc(-c2c(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@H](O)[C@H](O)[C@H]3O)c(=O)c3c(O)cc(O)cc3o2)c1,625.17631,[M+H]+,20.0,val,COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)ccc1O +497480,COc1c(O)ccc(-c2c(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@H](O)[C@H](O)[C@H]3O)c(=O)c3c(O)cc(O)cc3o2)c1,625.17631,[M+H]+,60.0,val,COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)ccc1O +497481,COc1c(O)ccc(-c2c(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@H](O)[C@H](O)[C@H]3O)c(=O)c3c(O)cc(O)cc3o2)c1,625.17631,[M+H]+,15.0,val,COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)ccc1O +497482,COc1c(O)ccc(-c2c(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@H](O)[C@H](O)[C@H]3O)c(=O)c3c(O)cc(O)cc3o2)c1,625.17631,[M+H]+,20.0,val,COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)ccc1O +497483,COc1c(O)ccc(-c2c(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@H](O)[C@H](O)[C@H]3O)c(=O)c3c(O)cc(O)cc3o2)c1,625.17631,[M+H]+,60.0,val,COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)ccc1O +497484,COc1c(O)ccc(-c2c(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@H](O)[C@H](O)[C@H]3O)c(=O)c3c(O)cc(O)cc3o2)c1,625.17631,[M+H]+,15.0,val,COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)ccc1O +497485,COc1c(O)ccc(-c2c(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@H](O)[C@H](O)[C@H]3O)c(=O)c3c(O)cc(O)cc3o2)c1,625.17631,[M+H]+,20.0,val,COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)ccc1O +497486,COc1c(O)ccc(-c2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(=O)c3c(O)cc(O)cc3o2)c1,625.17631,[M+H]+,20.0,val,COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)ccc1O +497487,COc1c(O)ccc(-c2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(=O)c3c(O)cc(O)cc3o2)c1,625.17631,[M+H]+,20.0,val,COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)ccc1O +497488,COc1c(O)ccc(-c2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(=O)c3c(O)cc(O)cc3o2)c1,625.17631,[M+H]+,60.0,val,COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)ccc1O +497489,COc1c(O)ccc(-c2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(=O)c3c(O)cc(O)cc3o2)c1,625.17631,[M+H]+,15.0,val,COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)ccc1O +497490,COc1c(O)ccc(-c2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(=O)c3c(O)cc(O)cc3o2)c1,625.17631,[M+H]+,20.0,val,COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)ccc1O +497491,COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2OC2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)ccc1O,623.16176,[M-H]-,20.0,val,COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2OC2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)ccc1O +497492,COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2OC2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)ccc1O,623.16176,[M-H]-,20.0,val,COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2OC2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)ccc1O +497493,COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2OC2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)ccc1O,623.16176,[M-H]-,45.0,val,COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2OC2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)ccc1O +497494,COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2OC2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)ccc1O,623.16176,[M-H]-,60.0,val,COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2OC2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)ccc1O +497495,COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2OC2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)ccc1O,623.16176,[M-H]-,20.0,val,COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2OC2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)ccc1O +497496,COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2OC2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)ccc1O,623.16176,[M-H]-,60.0,val,COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2OC2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)ccc1O +497497,COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2OC2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)ccc1O,623.16176,[M-H]-,45.0,val,COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2OC2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)ccc1O +497498,COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2OC2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)ccc1O,623.16176,[M-H]-,20.0,val,COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2OC2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)ccc1O +497499,COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2OC2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)ccc1O,659.13844,[M+Cl]-,20.0,val,COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2OC2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)ccc1O +497500,COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2OC2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)ccc1O,659.13844,[M+Cl]-,20.0,val,COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2OC2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)ccc1O +497501,COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2OC2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)ccc1O,659.13844,[M+Cl]-,60.0,val,COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2OC2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)ccc1O +497502,COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2OC2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)ccc1O,659.13844,[M+Cl]-,20.0,val,COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2OC2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)ccc1O +497503,COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2OC2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)ccc1O,669.16724,[M+FA]-,20.0,val,COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2OC2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)ccc1O +497504,COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2OC2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)ccc1O,669.16724,[M+FA]-,20.0,val,COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2OC2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)ccc1O +497505,COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2OC2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)ccc1O,669.16724,[M+FA]-,60.0,val,COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2OC2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)ccc1O +497506,COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2OC2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)ccc1O,669.16724,[M+FA]-,15.0,val,COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2OC2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)ccc1O +497507,COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2OC2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)ccc1O,669.16724,[M+FA]-,20.0,val,COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2OC2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)ccc1O +497508,COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2OC2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)ccc1O,625.17631,[M+H]+,20.0,val,COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2OC2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)ccc1O +497509,COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2OC2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)ccc1O,625.17631,[M+H]+,20.0,val,COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2OC2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)ccc1O +497510,COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2OC2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)ccc1O,625.17631,[M+H]+,60.0,val,COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2OC2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)ccc1O +497511,COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2OC2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)ccc1O,625.17631,[M+H]+,15.0,val,COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2OC2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)ccc1O +497512,COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2OC2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)ccc1O,625.17631,[M+H]+,20.0,val,COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2OC2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)ccc1O +497513,COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2OC2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)ccc1O,625.17631,[M+H]+,20.0,val,COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2OC2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)ccc1O +497514,COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2OC2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)ccc1O,625.17631,[M+H]+,15.0,val,COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2OC2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)ccc1O +497515,COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2OC2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)ccc1O,625.17631,[M+H]+,60.0,val,COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2OC2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)ccc1O +497516,CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)C(=CC(=O)[C@H]3c3ccoc3)[C@@]21C,451.2479,[M+H]+,20.0,val,CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)C(=CC(=O)[C@H]3c3ccoc3)[C@@]21C +497517,CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)C(=CC(=O)[C@H]3c3ccoc3)[C@@]21C,451.2479,[M+H]+,20.0,val,CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)C(=CC(=O)[C@H]3c3ccoc3)[C@@]21C +497518,CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)C(=CC(=O)[C@H]3c3ccoc3)[C@@]21C,451.2479,[M+H]+,60.0,val,CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)C(=CC(=O)[C@H]3c3ccoc3)[C@@]21C +497519,CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)C(=CC(=O)[C@H]3c3ccoc3)[C@@]21C,451.2479,[M+H]+,30.0,val,CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)C(=CC(=O)[C@H]3c3ccoc3)[C@@]21C +497520,CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)C(=CC(=O)[C@H]3c3ccoc3)[C@@]21C,451.2479,[M+H]+,20.0,val,CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)C(=CC(=O)[C@H]3c3ccoc3)[C@@]21C +497521,COc1c(Nc2ncc(Cl)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n2)ccc2c1CC[C@@H](N1CCOCC1)CC2,537.23864,[M-H]-,20.0,val,COc1c(Nc2ncc(Cl)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n2)ccc2c1CC[C@@H](N1CCOCC1)CC2 +497522,COc1c(Nc2ncc(Cl)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n2)ccc2c1CC[C@@H](N1CCOCC1)CC2,537.23864,[M-H]-,20.0,val,COc1c(Nc2ncc(Cl)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n2)ccc2c1CC[C@@H](N1CCOCC1)CC2 +497523,COc1c(Nc2ncc(Cl)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n2)ccc2c1CC[C@@H](N1CCOCC1)CC2,537.23864,[M-H]-,60.0,val,COc1c(Nc2ncc(Cl)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n2)ccc2c1CC[C@@H](N1CCOCC1)CC2 +497524,COc1c(Nc2ncc(Cl)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n2)ccc2c1CC[C@@H](N1CCOCC1)CC2,537.23864,[M-H]-,30.0,val,COc1c(Nc2ncc(Cl)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n2)ccc2c1CC[C@@H](N1CCOCC1)CC2 +497525,COc1c(Nc2ncc(Cl)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n2)ccc2c1CC[C@@H](N1CCOCC1)CC2,537.23864,[M-H]-,20.0,val,COc1c(Nc2ncc(Cl)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n2)ccc2c1CC[C@@H](N1CCOCC1)CC2 +497526,COc1c(Nc2ncc(Cl)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n2)ccc2c1CC[C@@H](N1CCOCC1)CC2,537.23864,[M-H]-,60.0,val,COc1c(Nc2ncc(Cl)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n2)ccc2c1CC[C@@H](N1CCOCC1)CC2 +497527,COc1c(Nc2ncc(Cl)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n2)ccc2c1CC[C@@H](N1CCOCC1)CC2,537.23864,[M-H]-,30.0,val,COc1c(Nc2ncc(Cl)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n2)ccc2c1CC[C@@H](N1CCOCC1)CC2 +497528,COc1c(Nc2ncc(Cl)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n2)ccc2c1CC[C@@H](N1CCOCC1)CC2,537.23864,[M-H]-,20.0,val,COc1c(Nc2ncc(Cl)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n2)ccc2c1CC[C@@H](N1CCOCC1)CC2 +497529,COc1c(Nc2ncc(Cl)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n2)ccc2c1CC[C@@H](N1CCOCC1)CC2,573.21532,[M+Cl]-,20.0,val,COc1c(Nc2ncc(Cl)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n2)ccc2c1CC[C@@H](N1CCOCC1)CC2 +497530,COc1c(Nc2ncc(Cl)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n2)ccc2c1CC[C@@H](N1CCOCC1)CC2,573.21532,[M+Cl]-,20.0,val,COc1c(Nc2ncc(Cl)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n2)ccc2c1CC[C@@H](N1CCOCC1)CC2 +497531,COc1c(Nc2ncc(Cl)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n2)ccc2c1CC[C@@H](N1CCOCC1)CC2,573.21532,[M+Cl]-,20.0,val,COc1c(Nc2ncc(Cl)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n2)ccc2c1CC[C@@H](N1CCOCC1)CC2 +497532,COc1c(Nc2ncc(Cl)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n2)ccc2c1CC[C@@H](N1CCOCC1)CC2,539.25319,[M+H]+,20.0,val,COc1c(Nc2ncc(Cl)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n2)ccc2c1CC[C@@H](N1CCOCC1)CC2 +497533,COc1c(Nc2ncc(Cl)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n2)ccc2c1CC[C@@H](N1CCOCC1)CC2,539.25319,[M+H]+,20.0,val,COc1c(Nc2ncc(Cl)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n2)ccc2c1CC[C@@H](N1CCOCC1)CC2 +497534,COc1c(Nc2ncc(Cl)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n2)ccc2c1CC[C@@H](N1CCOCC1)CC2,539.25319,[M+H]+,60.0,val,COc1c(Nc2ncc(Cl)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n2)ccc2c1CC[C@@H](N1CCOCC1)CC2 +497535,COc1c(Nc2ncc(Cl)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n2)ccc2c1CC[C@@H](N1CCOCC1)CC2,539.25319,[M+H]+,30.0,val,COc1c(Nc2ncc(Cl)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n2)ccc2c1CC[C@@H](N1CCOCC1)CC2 +497536,COc1c(Nc2ncc(Cl)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n2)ccc2c1CC[C@@H](N1CCOCC1)CC2,539.25319,[M+H]+,20.0,val,COc1c(Nc2ncc(Cl)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n2)ccc2c1CC[C@@H](N1CCOCC1)CC2 +497537,Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1,558.23002,[M+H]+,45.0,val,Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1 +497538,Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1,558.23002,[M+H]+,45.0,val,Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1 +497539,Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1,558.23002,[M+H]+,20.0,val,Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1 +497540,Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1,558.23002,[M+H]+,60.0,val,Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1 +497541,Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1,558.23002,[M+H]+,45.0,val,Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1 +497542,Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1,558.23002,[M+H]+,20.0,val,Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1 +497543,Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1,558.23002,[M+H]+,20.0,val,Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1 +497544,Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1,558.23002,[M+H]+,60.0,val,Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1 +497545,Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1,558.23002,[M+H]+,20.0,val,Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1 +497546,Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1,558.23002,[M+H]+,45.0,val,Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1 +497547,Cc1c(C2CCNCC2)cc(OC(C)C)c(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c1,556.21546,[M-H]-,20.0,val,Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1 +497548,Cc1c(C2CCNCC2)cc(OC(C)C)c(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c1,556.21546,[M-H]-,20.0,val,Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1 +497549,Cc1c(C2CCNCC2)cc(OC(C)C)c(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c1,556.21546,[M-H]-,60.0,val,Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1 +497550,Cc1c(C2CCNCC2)cc(OC(C)C)c(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c1,556.21546,[M-H]-,20.0,val,Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1 +497551,Cc1c(C2CCNCC2)cc(OC(C)C)c(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c1,556.21546,[M-H]-,45.0,val,Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1 +497552,Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1,556.21546,[M-H]-,20.0,val,Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1 +497553,Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1,556.21546,[M-H]-,20.0,val,Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1 +497554,Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1,556.21546,[M-H]-,60.0,val,Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1 +497555,Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1,556.21546,[M-H]-,45.0,val,Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1 +497556,Cc1c(C2CCNCC2)cc(OC(C)C)c(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c1,558.23002,[M+H]+,20.0,val,Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1 +497557,Cc1c(C2CCNCC2)cc(OC(C)C)c(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c1,558.23002,[M+H]+,20.0,val,Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1 +497558,Cc1c(C2CCNCC2)cc(OC(C)C)c(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c1,558.23002,[M+H]+,60.0,val,Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1 +497559,Cc1c(C2CCNCC2)cc(OC(C)C)c(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c1,558.23002,[M+H]+,20.0,val,Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1 +497560,Cc1c(C2CCNCC2)cc(OC(C)C)c(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c1,558.23002,[M+H]+,45.0,val,Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1 +497561,Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1,558.23002,[M+H]+,20.0,val,Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1 +497562,Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1,558.23002,[M+H]+,20.0,val,Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1 +497563,Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1,558.23002,[M+H]+,60.0,val,Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1 +497564,Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1,558.23002,[M+H]+,20.0,val,Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1 +497565,Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1,558.23002,[M+H]+,45.0,val,Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1 +497566,Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1,558.23002,[M+H]+,60.0,val,Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1 +497567,Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1,558.23002,[M+H]+,45.0,val,Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1 +497568,C/C1=C\[C@@H](C)C[C@@H](C)[C@@H](Cc2cnco2)OC(=O)/C(C)=C/[C@@H](C)C[C@@H](C)[C@@H](Cc2cnco2)OC1=O,499.28026,[M+H]+,20.0,val,C/C1=C\[C@@H](C)C[C@@H](C)[C@@H](Cc2cnco2)OC(=O)/C(C)=C/[C@@H](C)C[C@@H](C)[C@@H](Cc2cnco2)OC1=O +497569,C/C1=C\[C@@H](C)C[C@@H](C)[C@@H](Cc2cnco2)OC(=O)/C(C)=C/[C@@H](C)C[C@@H](C)[C@@H](Cc2cnco2)OC1=O,499.28026,[M+H]+,20.0,val,C/C1=C\[C@@H](C)C[C@@H](C)[C@@H](Cc2cnco2)OC(=O)/C(C)=C/[C@@H](C)C[C@@H](C)[C@@H](Cc2cnco2)OC1=O +497570,C/C1=C\[C@@H](C)C[C@@H](C)[C@@H](Cc2cnco2)OC(=O)/C(C)=C/[C@@H](C)C[C@@H](C)[C@@H](Cc2cnco2)OC1=O,499.28026,[M+H]+,60.0,val,C/C1=C\[C@@H](C)C[C@@H](C)[C@@H](Cc2cnco2)OC(=O)/C(C)=C/[C@@H](C)C[C@@H](C)[C@@H](Cc2cnco2)OC1=O +497571,C/C1=C\[C@@H](C)C[C@@H](C)[C@@H](Cc2cnco2)OC(=O)/C(C)=C/[C@@H](C)C[C@@H](C)[C@@H](Cc2cnco2)OC1=O,499.28026,[M+H]+,30.0,val,C/C1=C\[C@@H](C)C[C@@H](C)[C@@H](Cc2cnco2)OC(=O)/C(C)=C/[C@@H](C)C[C@@H](C)[C@@H](Cc2cnco2)OC1=O +497572,C/C1=C\[C@@H](C)C[C@@H](C)[C@@H](Cc2cnco2)OC(=O)/C(C)=C/[C@@H](C)C[C@@H](C)[C@@H](Cc2cnco2)OC1=O,499.28026,[M+H]+,20.0,val,C/C1=C\[C@@H](C)C[C@@H](C)[C@@H](Cc2cnco2)OC(=O)/C(C)=C/[C@@H](C)C[C@@H](C)[C@@H](Cc2cnco2)OC1=O +497573,C/C1=C\[C@@H](C)C[C@@H](C)[C@@H](Cc2cnco2)OC(=O)/C(C)=C/[C@@H](C)C[C@@H](C)[C@@H](Cc2cnco2)OC1=O,499.28026,[M+H]+,60.0,val,C/C1=C\[C@@H](C)C[C@@H](C)[C@@H](Cc2cnco2)OC(=O)/C(C)=C/[C@@H](C)C[C@@H](C)[C@@H](Cc2cnco2)OC1=O +497574,C/C1=C\[C@@H](C)C[C@@H](C)[C@@H](Cc2cnco2)OC(=O)/C(C)=C/[C@@H](C)C[C@@H](C)[C@@H](Cc2cnco2)OC1=O,499.28026,[M+H]+,30.0,val,C/C1=C\[C@@H](C)C[C@@H](C)[C@@H](Cc2cnco2)OC(=O)/C(C)=C/[C@@H](C)C[C@@H](C)[C@@H](Cc2cnco2)OC1=O +497575,C/C1=C\[C@@H](C)C[C@@H](C)[C@@H](Cc2cnco2)OC(=O)/C(C)=C/[C@@H](C)C[C@@H](C)[C@@H](Cc2cnco2)OC1=O,499.28026,[M+H]+,20.0,val,C/C1=C\[C@@H](C)C[C@@H](C)[C@@H](Cc2cnco2)OC(=O)/C(C)=C/[C@@H](C)C[C@@H](C)[C@@H](Cc2cnco2)OC1=O +497576,c1c(OCCN2CCOCC2)ccc(C2CCC3(CC2)OOC2(O3)C3CC4CC(C3)CC2C4)c1,470.2901,[M+H]+,20.0,val,c1cc(C2CCC3(CC2)OOC2(O3)C3CC4CC(C3)CC2C4)ccc1OCCN1CCOCC1 +497577,c1c(OCCN2CCOCC2)ccc(C2CCC3(CC2)OOC2(O3)C3CC4CC(C3)CC2C4)c1,470.2901,[M+H]+,20.0,val,c1cc(C2CCC3(CC2)OOC2(O3)C3CC4CC(C3)CC2C4)ccc1OCCN1CCOCC1 +497578,c1c(OCCN2CCOCC2)ccc(C2CCC3(CC2)OOC2(O3)C3CC4CC(C3)CC2C4)c1,470.2901,[M+H]+,60.0,val,c1cc(C2CCC3(CC2)OOC2(O3)C3CC4CC(C3)CC2C4)ccc1OCCN1CCOCC1 +497579,c1c(OCCN2CCOCC2)ccc(C2CCC3(CC2)OOC2(O3)C3CC4CC(C3)CC2C4)c1,470.2901,[M+H]+,30.0,val,c1cc(C2CCC3(CC2)OOC2(O3)C3CC4CC(C3)CC2C4)ccc1OCCN1CCOCC1 +497580,c1c(OCCN2CCOCC2)ccc(C2CCC3(CC2)OOC2(O3)C3CC4CC(C3)CC2C4)c1,470.2901,[M+H]+,20.0,val,c1cc(C2CCC3(CC2)OOC2(O3)C3CC4CC(C3)CC2C4)ccc1OCCN1CCOCC1 +497581,c1c(OCCN2CCOCC2)ccc(C2CCC3(CC2)OOC2(O3)C3CC4CC(C3)CC2C4)c1,470.2901,[M+H]+,60.0,val,c1cc(C2CCC3(CC2)OOC2(O3)C3CC4CC(C3)CC2C4)ccc1OCCN1CCOCC1 +497582,c1c(OCCN2CCOCC2)ccc(C2CCC3(CC2)OOC2(O3)C3CC4CC(C3)CC2C4)c1,470.2901,[M+H]+,30.0,val,c1cc(C2CCC3(CC2)OOC2(O3)C3CC4CC(C3)CC2C4)ccc1OCCN1CCOCC1 +497583,c1c(OCCN2CCOCC2)ccc(C2CCC3(CC2)OOC2(O3)C3CC4CC(C3)CC2C4)c1,470.2901,[M+H]+,20.0,val,c1cc(C2CCC3(CC2)OOC2(O3)C3CC4CC(C3)CC2C4)ccc1OCCN1CCOCC1 +497584,C=C1C(OC(C)=O)C(=O)C2C(C)(C)C(OC(C)=O)CCC2(C)C1CC(OC(C)=O)/C(C)=C/COC(C)=O,538.30106,[M+NH4]+,20.0,val,C=C1C(OC(C)=O)C(=O)C2C(C)(C)C(OC(C)=O)CCC2(C)C1CC(OC(C)=O)/C(C)=C/COC(C)=O +497585,C=C1C(OC(C)=O)C(=O)C2C(C)(C)C(OC(C)=O)CCC2(C)C1CC(OC(C)=O)/C(C)=C/COC(C)=O,538.30106,[M+NH4]+,20.0,val,C=C1C(OC(C)=O)C(=O)C2C(C)(C)C(OC(C)=O)CCC2(C)C1CC(OC(C)=O)/C(C)=C/COC(C)=O +497586,C=C1C(OC(C)=O)C(=O)C2C(C)(C)C(OC(C)=O)CCC2(C)C1CC(OC(C)=O)/C(C)=C/COC(C)=O,538.30106,[M+NH4]+,60.0,val,C=C1C(OC(C)=O)C(=O)C2C(C)(C)C(OC(C)=O)CCC2(C)C1CC(OC(C)=O)/C(C)=C/COC(C)=O +497587,C=C1C(OC(C)=O)C(=O)C2C(C)(C)C(OC(C)=O)CCC2(C)C1CC(OC(C)=O)/C(C)=C/COC(C)=O,538.30106,[M+NH4]+,30.0,val,C=C1C(OC(C)=O)C(=O)C2C(C)(C)C(OC(C)=O)CCC2(C)C1CC(OC(C)=O)/C(C)=C/COC(C)=O +497588,C=C1C(OC(C)=O)C(=O)C2C(C)(C)C(OC(C)=O)CCC2(C)C1CC(OC(C)=O)/C(C)=C/COC(C)=O,538.30106,[M+NH4]+,20.0,val,C=C1C(OC(C)=O)C(=O)C2C(C)(C)C(OC(C)=O)CCC2(C)C1CC(OC(C)=O)/C(C)=C/COC(C)=O +497589,CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1,468.32207,[M+H]+,20.0,val,CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1 +497590,CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1,468.32207,[M+H]+,20.0,val,CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1 +497591,CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1,468.32207,[M+H]+,60.0,val,CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1 +497592,CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1,468.32207,[M+H]+,30.0,val,CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1 +497593,CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1,468.32207,[M+H]+,20.0,val,CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1 +497594,CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1,490.30401,[M+Na]+,20.0,val,CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1 +497595,CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1,490.30401,[M+Na]+,20.0,val,CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1 +497596,CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1,490.30401,[M+Na]+,60.0,val,CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1 +497597,CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1,490.30401,[M+Na]+,45.0,val,CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1 +497598,CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1,490.30401,[M+Na]+,60.0,val,CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1 +497599,CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1,490.30401,[M+Na]+,45.0,val,CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1 +497600,CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1,468.32207,[M+H]+,20.0,val,CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1 +497601,CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1,468.32207,[M+H]+,20.0,val,CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1 +497602,CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1,468.32207,[M+H]+,60.0,val,CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1 +497603,CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1,468.32207,[M+H]+,30.0,val,CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1 +497604,CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1,468.32207,[M+H]+,20.0,val,CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1 +497605,CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1,468.32207,[M+H]+,60.0,val,CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1 +497606,CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1,468.32207,[M+H]+,30.0,val,CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1 +497607,CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1,468.32207,[M+H]+,20.0,val,CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1 +497608,CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1,490.30401,[M+Na]+,20.0,val,CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1 +497609,CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1,490.30401,[M+Na]+,20.0,val,CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1 +497610,CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1,490.30401,[M+Na]+,60.0,val,CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1 +497611,CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1,490.30401,[M+Na]+,20.0,val,CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1 +497612,CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1,490.30401,[M+Na]+,45.0,val,CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1 +497613,CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1,490.30401,[M+Na]+,60.0,val,CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1 +497614,CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1,490.30401,[M+Na]+,20.0,val,CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1 +497615,CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1,490.30401,[M+Na]+,45.0,val,CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1 +497616,CC(=O)N(O)CCCC1NC(=O)CNC(=O)C(CO)NC(=O)CNC(=O)C(CCCN(O)C(C)=O)NC(=O)C(CCCN(O)C(C)=O)NC1=O,716.32206,[M-H]-,20.0,val,CC(=O)N(O)CCCC1NC(=O)CNC(=O)C(CO)NC(=O)CNC(=O)C(CCCN(O)C(C)=O)NC(=O)C(CCCN(O)C(C)=O)NC1=O +497617,CC(=O)N(O)CCCC1NC(=O)CNC(=O)C(CO)NC(=O)CNC(=O)C(CCCN(O)C(C)=O)NC(=O)C(CCCN(O)C(C)=O)NC1=O,716.32206,[M-H]-,20.0,val,CC(=O)N(O)CCCC1NC(=O)CNC(=O)C(CO)NC(=O)CNC(=O)C(CCCN(O)C(C)=O)NC(=O)C(CCCN(O)C(C)=O)NC1=O +497618,CC(=O)N(O)CCCC1NC(=O)CNC(=O)C(CO)NC(=O)CNC(=O)C(CCCN(O)C(C)=O)NC(=O)C(CCCN(O)C(C)=O)NC1=O,716.32206,[M-H]-,60.0,val,CC(=O)N(O)CCCC1NC(=O)CNC(=O)C(CO)NC(=O)CNC(=O)C(CCCN(O)C(C)=O)NC(=O)C(CCCN(O)C(C)=O)NC1=O +497619,CC(=O)N(O)CCCC1NC(=O)CNC(=O)C(CO)NC(=O)CNC(=O)C(CCCN(O)C(C)=O)NC(=O)C(CCCN(O)C(C)=O)NC1=O,716.32206,[M-H]-,30.0,val,CC(=O)N(O)CCCC1NC(=O)CNC(=O)C(CO)NC(=O)CNC(=O)C(CCCN(O)C(C)=O)NC(=O)C(CCCN(O)C(C)=O)NC1=O +497620,CC(=O)N(O)CCCC1NC(=O)CNC(=O)C(CO)NC(=O)CNC(=O)C(CCCN(O)C(C)=O)NC(=O)C(CCCN(O)C(C)=O)NC1=O,716.32206,[M-H]-,60.0,val,CC(=O)N(O)CCCC1NC(=O)CNC(=O)C(CO)NC(=O)CNC(=O)C(CCCN(O)C(C)=O)NC(=O)C(CCCN(O)C(C)=O)NC1=O +497621,CC(=O)N(O)CCCC1NC(=O)CNC(=O)C(CO)NC(=O)CNC(=O)C(CCCN(O)C(C)=O)NC(=O)C(CCCN(O)C(C)=O)NC1=O,716.32206,[M-H]-,30.0,val,CC(=O)N(O)CCCC1NC(=O)CNC(=O)C(CO)NC(=O)CNC(=O)C(CCCN(O)C(C)=O)NC(=O)C(CCCN(O)C(C)=O)NC1=O +497622,CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)NCCS(=O)(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12,526.32078,[M-H]-,20.0,val,CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)NCCS(=O)(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12 +497623,CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)NCCS(=O)(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12,526.32078,[M-H]-,20.0,val,CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)NCCS(=O)(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12 +497624,CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)NCCS(=O)(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12,526.32078,[M-H]-,75.0,val,CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)NCCS(=O)(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12 +497625,CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)NCCS(=O)(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12,526.32078,[M-H]-,60.0,val,CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)NCCS(=O)(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12 +497626,CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)NCCS(=O)(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12,526.32078,[M-H]-,75.0,val,CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)NCCS(=O)(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12 +497627,CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)NCCS(=O)(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12,526.32078,[M-H]-,60.0,val,CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)NCCS(=O)(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12 +497628,CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)NCCS(=O)(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12,492.31422,[M+H-2H2O]+,20.0,val,CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)NCCS(=O)(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12 +497629,CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)NCCS(=O)(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12,492.31422,[M+H-2H2O]+,20.0,val,CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)NCCS(=O)(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12 +497630,CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)NCCS(=O)(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12,492.31422,[M+H-2H2O]+,60.0,val,CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)NCCS(=O)(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12 +497631,CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)NCCS(=O)(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12,492.31422,[M+H-2H2O]+,30.0,val,CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)NCCS(=O)(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12 +497632,CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)NCCS(=O)(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12,492.31422,[M+H-2H2O]+,20.0,val,CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)NCCS(=O)(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12 +497633,CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)NCCS(=O)(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12,492.31422,[M+H-2H2O]+,60.0,val,CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)NCCS(=O)(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12 +497634,CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)NCCS(=O)(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12,492.31422,[M+H-2H2O]+,30.0,val,CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)NCCS(=O)(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12 +497635,CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)NCCS(=O)(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12,492.31422,[M+H-2H2O]+,20.0,val,CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)NCCS(=O)(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12 +497636,CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)NCCS(=O)(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12,510.32478,[M+H-H2O]+,20.0,val,CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)NCCS(=O)(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12 +497637,CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)NCCS(=O)(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12,510.32478,[M+H-H2O]+,20.0,val,CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)NCCS(=O)(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12 +497638,CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)NCCS(=O)(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12,510.32478,[M+H-H2O]+,60.0,val,CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)NCCS(=O)(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12 +497639,CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)NCCS(=O)(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12,510.32478,[M+H-H2O]+,15.0,val,CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)NCCS(=O)(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12 +497640,CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)NCCS(=O)(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12,510.32478,[M+H-H2O]+,20.0,val,CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)NCCS(=O)(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12 +497641,CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)NCCS(=O)(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12,528.33534,[M+H]+,20.0,val,CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)NCCS(=O)(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12 +497642,CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)NCCS(=O)(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12,528.33534,[M+H]+,20.0,val,CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)NCCS(=O)(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12 +497643,CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)NCCS(=O)(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12,528.33534,[M+H]+,60.0,val,CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)NCCS(=O)(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12 +497644,CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)NCCS(=O)(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12,528.33534,[M+H]+,15.0,val,CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)NCCS(=O)(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12 +497645,CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)NCCS(=O)(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12,528.33534,[M+H]+,20.0,val,CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)NCCS(=O)(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12 +497646,c1cc(CN2CCCNCCNCCCNCC2)ccc1CN1CCCNCCNCCCNCC1,503.45442,[M+H]+,20.0,val,c1cc(CN2CCCNCCNCCCNCC2)ccc1CN1CCCNCCNCCCNCC1 +497647,c1cc(CN2CCCNCCNCCCNCC2)ccc1CN1CCCNCCNCCCNCC1,503.45442,[M+H]+,20.0,val,c1cc(CN2CCCNCCNCCCNCC2)ccc1CN1CCCNCCNCCCNCC1 +497648,c1cc(CN2CCCNCCNCCCNCC2)ccc1CN1CCCNCCNCCCNCC1,503.45442,[M+H]+,60.0,val,c1cc(CN2CCCNCCNCCCNCC2)ccc1CN1CCCNCCNCCCNCC1 +497649,c1cc(CN2CCCNCCNCCCNCC2)ccc1CN1CCCNCCNCCCNCC1,503.45442,[M+H]+,60.0,val,c1cc(CN2CCCNCCNCCCNCC2)ccc1CN1CCCNCCNCCCNCC1 +497650,c1cc(CN2CCCNCCNCCCNCC2)ccc1CN1CCCNCCNCCCNCC1,503.45442,[M+H]+,20.0,val,c1cc(CN2CCCNCCNCCCNCC2)ccc1CN1CCCNCCNCCCNCC1 +497651,c1cc(CN2CCCNCCNCCCNCC2)ccc1CN1CCCNCCNCCCNCC1,503.45442,[M+H]+,60.0,val,c1cc(CN2CCCNCCNCCCNCC2)ccc1CN1CCCNCCNCCCNCC1 +497652,c1cc(CN2CCCNCCNCCCNCC2)ccc1CN1CCCNCCNCCCNCC1,503.45442,[M+H]+,45.0,val,c1cc(CN2CCCNCCNCCCNCC2)ccc1CN1CCCNCCNCCCNCC1 +497653,CC(N)C(O)CCCCCCCCCCCCCCCCC(O)C(C)OC1OC(CO)C(O)C(O)C1O,580.40662,[M+FA]-,20.0,val,CC(N)C(O)CCCCCCCCCCCCCCCCC(O)C(C)OC1OC(CO)C(O)C(O)C1O +497654,CC(N)C(O)CCCCCCCCCCCCCCCCC(O)C(C)OC1OC(CO)C(O)C(O)C1O,580.40662,[M+FA]-,20.0,val,CC(N)C(O)CCCCCCCCCCCCCCCCC(O)C(C)OC1OC(CO)C(O)C(O)C1O +497655,CC(N)C(O)CCCCCCCCCCCCCCCCC(O)C(C)OC1OC(CO)C(O)C(O)C1O,580.40662,[M+FA]-,60.0,val,CC(N)C(O)CCCCCCCCCCCCCCCCC(O)C(C)OC1OC(CO)C(O)C(O)C1O +497656,CC(N)C(O)CCCCCCCCCCCCCCCCC(O)C(C)OC1OC(CO)C(O)C(O)C1O,580.40662,[M+FA]-,20.0,val,CC(N)C(O)CCCCCCCCCCCCCCCCC(O)C(C)OC1OC(CO)C(O)C(O)C1O +497657,CC(N)C(O)CCCCCCCCCCCCCCCCC(O)C(C)OC1OC(CO)C(O)C(O)C1O,570.37782,[M+Cl]-,20.0,val,CC(N)C(O)CCCCCCCCCCCCCCCCC(O)C(C)OC1OC(CO)C(O)C(O)C1O +497658,CC(N)C(O)CCCCCCCCCCCCCCCCC(O)C(C)OC1OC(CO)C(O)C(O)C1O,580.40662,[M+FA]-,20.0,val,CC(N)C(O)CCCCCCCCCCCCCCCCC(O)C(C)OC1OC(CO)C(O)C(O)C1O +497659,CC(N)C(O)CCCCCCCCCCCCCCCCC(O)C(C)OC1OC(CO)C(O)C(O)C1O,580.40662,[M+FA]-,20.0,val,CC(N)C(O)CCCCCCCCCCCCCCCCC(O)C(C)OC1OC(CO)C(O)C(O)C1O +497660,CC(N)C(O)CCCCCCCCCCCCCCCCC(O)C(C)OC1OC(CO)C(O)C(O)C1O,580.40662,[M+FA]-,60.0,val,CC(N)C(O)CCCCCCCCCCCCCCCCC(O)C(C)OC1OC(CO)C(O)C(O)C1O +497661,CC(N)C(O)CCCCCCCCCCCCCCCCC(O)C(C)OC1OC(CO)C(O)C(O)C1O,580.40662,[M+FA]-,15.0,val,CC(N)C(O)CCCCCCCCCCCCCCCCC(O)C(C)OC1OC(CO)C(O)C(O)C1O +497662,CC(N)C(O)CCCCCCCCCCCCCCCCC(O)C(C)OC1OC(CO)C(O)C(O)C1O,580.40662,[M+FA]-,20.0,val,CC(N)C(O)CCCCCCCCCCCCCCCCC(O)C(C)OC1OC(CO)C(O)C(O)C1O +497663,CC(N)C(O)CCCCCCCCCCCCCCCCC(O)C(C)OC1OC(CO)C(O)C(O)C1O,580.40662,[M+FA]-,60.0,val,CC(N)C(O)CCCCCCCCCCCCCCCCC(O)C(C)OC1OC(CO)C(O)C(O)C1O +497664,CC(N)C(O)CCCCCCCCCCCCCCCCC(O)C(C)OC1OC(CO)C(O)C(O)C1O,580.40662,[M+FA]-,15.0,val,CC(N)C(O)CCCCCCCCCCCCCCCCC(O)C(C)OC1OC(CO)C(O)C(O)C1O +497665,CC(N)C(O)CCCCCCCCCCCCCCCCC(O)C(C)OC1OC(CO)C(O)C(O)C1O,580.40662,[M+FA]-,20.0,val,CC(N)C(O)CCCCCCCCCCCCCCCCC(O)C(C)OC1OC(CO)C(O)C(O)C1O +497666,CC(N)C(O)CCCCCCCCCCCCCCCCC(O)C(C)OC1OC(CO)C(O)C(O)C1O,536.41569,[M+H]+,20.0,val,CC(N)C(O)CCCCCCCCCCCCCCCCC(O)C(C)OC1OC(CO)C(O)C(O)C1O +497667,CC(N)C(O)CCCCCCCCCCCCCCCCC(O)C(C)OC1OC(CO)C(O)C(O)C1O,536.41569,[M+H]+,20.0,val,CC(N)C(O)CCCCCCCCCCCCCCCCC(O)C(C)OC1OC(CO)C(O)C(O)C1O +497668,CC(N)C(O)CCCCCCCCCCCCCCCCC(O)C(C)OC1OC(CO)C(O)C(O)C1O,536.41569,[M+H]+,60.0,val,CC(N)C(O)CCCCCCCCCCCCCCCCC(O)C(C)OC1OC(CO)C(O)C(O)C1O +497669,CC(N)C(O)CCCCCCCCCCCCCCCCC(O)C(C)OC1OC(CO)C(O)C(O)C1O,536.41569,[M+H]+,30.0,val,CC(N)C(O)CCCCCCCCCCCCCCCCC(O)C(C)OC1OC(CO)C(O)C(O)C1O +497670,CC(N)C(O)CCCCCCCCCCCCCCCCC(O)C(C)OC1OC(CO)C(O)C(O)C1O,536.41569,[M+H]+,20.0,val,CC(N)C(O)CCCCCCCCCCCCCCCCC(O)C(C)OC1OC(CO)C(O)C(O)C1O +497671,CC(N)C(O)CCCCCCCCCCCCCCCCC(O)C(C)OC1OC(CO)C(O)C(O)C1O,536.41569,[M+H]+,60.0,val,CC(N)C(O)CCCCCCCCCCCCCCCCC(O)C(C)OC1OC(CO)C(O)C(O)C1O +497672,CC(N)C(O)CCCCCCCCCCCCCCCCC(O)C(C)OC1OC(CO)C(O)C(O)C1O,536.41569,[M+H]+,30.0,val,CC(N)C(O)CCCCCCCCCCCCCCCCC(O)C(C)OC1OC(CO)C(O)C(O)C1O +497673,CC(N)C(O)CCCCCCCCCCCCCCCCC(O)C(C)OC1OC(CO)C(O)C(O)C1O,536.41569,[M+H]+,20.0,val,CC(N)C(O)CCCCCCCCCCCCCCCCC(O)C(C)OC1OC(CO)C(O)C(O)C1O +497674,CC(N)C(O)CCCCCCCCCCCCCCCCC(O)C(C)OC1OC(CO)C(O)C(O)C1O,536.41569,[M+H]+,20.0,val,CC(N)C(O)CCCCCCCCCCCCCCCCC(O)C(C)OC1OC(CO)C(O)C(O)C1O +497675,CC(N)C(O)CCCCCCCCCCCCCCCCC(O)C(C)OC1OC(CO)C(O)C(O)C1O,536.41569,[M+H]+,20.0,val,CC(N)C(O)CCCCCCCCCCCCCCCCC(O)C(C)OC1OC(CO)C(O)C(O)C1O +497676,CC(N)C(O)CCCCCCCCCCCCCCCCC(O)C(C)OC1OC(CO)C(O)C(O)C1O,536.41569,[M+H]+,60.0,val,CC(N)C(O)CCCCCCCCCCCCCCCCC(O)C(C)OC1OC(CO)C(O)C(O)C1O +497677,CC(N)C(O)CCCCCCCCCCCCCCCCC(O)C(C)OC1OC(CO)C(O)C(O)C1O,536.41569,[M+H]+,30.0,val,CC(N)C(O)CCCCCCCCCCCCCCCCC(O)C(C)OC1OC(CO)C(O)C(O)C1O +497678,CC(N)C(O)CCCCCCCCCCCCCCCCC(O)C(C)OC1OC(CO)C(O)C(O)C1O,536.41569,[M+H]+,20.0,val,CC(N)C(O)CCCCCCCCCCCCCCCCC(O)C(C)OC1OC(CO)C(O)C(O)C1O +497679,CC(N)C(O)CCCCCCCCCCCCCCCCC(O)C(C)OC1OC(CO)C(O)C(O)C1O,536.41569,[M+H]+,60.0,val,CC(N)C(O)CCCCCCCCCCCCCCCCC(O)C(C)OC1OC(CO)C(O)C(O)C1O +497680,CC(N)C(O)CCCCCCCCCCCCCCCCC(O)C(C)OC1OC(CO)C(O)C(O)C1O,536.41569,[M+H]+,30.0,val,CC(N)C(O)CCCCCCCCCCCCCCCCC(O)C(C)OC1OC(CO)C(O)C(O)C1O +497681,CC(N)C(O)CCCCCCCCCCCCCCCCC(O)C(C)OC1OC(CO)C(O)C(O)C1O,536.41569,[M+H]+,20.0,val,CC(N)C(O)CCCCCCCCCCCCCCCCC(O)C(C)OC1OC(CO)C(O)C(O)C1O +497682,Cc1cc(-c2c(/C=C/c3ccccc3)cc(-c3cnccc3)cn2)cnc1-c1cnccc1,427.19172,[M+H]+,20.0,val,Cc1cc(-c2ncc(-c3cccnc3)cc2/C=C/c2ccccc2)cnc1-c1cccnc1 +497683,Cc1cc(-c2c(/C=C/c3ccccc3)cc(-c3cnccc3)cn2)cnc1-c1cnccc1,427.19172,[M+H]+,20.0,val,Cc1cc(-c2ncc(-c3cccnc3)cc2/C=C/c2ccccc2)cnc1-c1cccnc1 +497684,Cc1cc(-c2c(/C=C/c3ccccc3)cc(-c3cnccc3)cn2)cnc1-c1cnccc1,427.19172,[M+H]+,60.0,val,Cc1cc(-c2ncc(-c3cccnc3)cc2/C=C/c2ccccc2)cnc1-c1cccnc1 +497685,Cc1cc(-c2c(/C=C/c3ccccc3)cc(-c3cnccc3)cn2)cnc1-c1cnccc1,427.19172,[M+H]+,20.0,val,Cc1cc(-c2ncc(-c3cccnc3)cc2/C=C/c2ccccc2)cnc1-c1cccnc1 +497686,Cc1cc(-c2c(/C=C/c3ccccc3)cc(-c3cnccc3)cn2)cnc1-c1cnccc1,427.19172,[M+H]+,60.0,val,Cc1cc(-c2ncc(-c3cccnc3)cc2/C=C/c2ccccc2)cnc1-c1cccnc1 +497687,O=C(O)c1cc(F)c2nc(N3[C@@H]4CC[C@H]3CC(OCc3c(C5CC5)onc3-c3ccccc3OC(F)(F)F)C4)sc2c1,602.13783,[M-H]-,20.0,val,O=C(O)c1cc(F)c2nc(N3[C@@H]4CC[C@H]3CC(OCc3c(-c5ccccc5OC(F)(F)F)noc3C3CC3)C4)sc2c1 +497688,O=C(O)c1cc(F)c2nc(N3[C@@H]4CC[C@H]3CC(OCc3c(C5CC5)onc3-c3ccccc3OC(F)(F)F)C4)sc2c1,602.13783,[M-H]-,20.0,val,O=C(O)c1cc(F)c2nc(N3[C@@H]4CC[C@H]3CC(OCc3c(-c5ccccc5OC(F)(F)F)noc3C3CC3)C4)sc2c1 +497689,O=C(O)c1cc(F)c2nc(N3[C@@H]4CC[C@H]3CC(OCc3c(C5CC5)onc3-c3ccccc3OC(F)(F)F)C4)sc2c1,602.13783,[M-H]-,60.0,val,O=C(O)c1cc(F)c2nc(N3[C@@H]4CC[C@H]3CC(OCc3c(-c5ccccc5OC(F)(F)F)noc3C3CC3)C4)sc2c1 +497690,O=C(O)c1cc(F)c2nc(N3[C@@H]4CC[C@H]3CC(OCc3c(C5CC5)onc3-c3ccccc3OC(F)(F)F)C4)sc2c1,602.13783,[M-H]-,30.0,val,O=C(O)c1cc(F)c2nc(N3[C@@H]4CC[C@H]3CC(OCc3c(-c5ccccc5OC(F)(F)F)noc3C3CC3)C4)sc2c1 +497691,O=C(O)c1cc(F)c2nc(N3[C@@H]4CC[C@H]3CC(OCc3c(C5CC5)onc3-c3ccccc3OC(F)(F)F)C4)sc2c1,602.13783,[M-H]-,20.0,val,O=C(O)c1cc(F)c2nc(N3[C@@H]4CC[C@H]3CC(OCc3c(-c5ccccc5OC(F)(F)F)noc3C3CC3)C4)sc2c1 +497692,O=C(O)c1cc(F)c2nc(N3[C@@H]4CC[C@H]3CC(OCc3c(C5CC5)onc3-c3ccccc3OC(F)(F)F)C4)sc2c1,604.15238,[M+H]+,20.0,val,O=C(O)c1cc(F)c2nc(N3[C@@H]4CC[C@H]3CC(OCc3c(-c5ccccc5OC(F)(F)F)noc3C3CC3)C4)sc2c1 +497693,O=C(O)c1cc(F)c2nc(N3[C@@H]4CC[C@H]3CC(OCc3c(C5CC5)onc3-c3ccccc3OC(F)(F)F)C4)sc2c1,604.15238,[M+H]+,20.0,val,O=C(O)c1cc(F)c2nc(N3[C@@H]4CC[C@H]3CC(OCc3c(-c5ccccc5OC(F)(F)F)noc3C3CC3)C4)sc2c1 +497694,O=C(O)c1cc(F)c2nc(N3[C@@H]4CC[C@H]3CC(OCc3c(C5CC5)onc3-c3ccccc3OC(F)(F)F)C4)sc2c1,604.15238,[M+H]+,60.0,val,O=C(O)c1cc(F)c2nc(N3[C@@H]4CC[C@H]3CC(OCc3c(-c5ccccc5OC(F)(F)F)noc3C3CC3)C4)sc2c1 +497695,O=C(O)c1cc(F)c2nc(N3[C@@H]4CC[C@H]3CC(OCc3c(C5CC5)onc3-c3ccccc3OC(F)(F)F)C4)sc2c1,604.15238,[M+H]+,20.0,val,O=C(O)c1cc(F)c2nc(N3[C@@H]4CC[C@H]3CC(OCc3c(-c5ccccc5OC(F)(F)F)noc3C3CC3)C4)sc2c1 +497696,O=C(O)c1cc(F)c2nc(N3[C@@H]4CC[C@H]3CC(OCc3c(C5CC5)onc3-c3ccccc3OC(F)(F)F)C4)sc2c1,604.15238,[M+H]+,45.0,val,O=C(O)c1cc(F)c2nc(N3[C@@H]4CC[C@H]3CC(OCc3c(-c5ccccc5OC(F)(F)F)noc3C3CC3)C4)sc2c1 +497697,O=C(O)c1cc(F)c2nc(N3[C@@H]4CC[C@H]3CC(OCc3c(C5CC5)onc3-c3ccccc3OC(F)(F)F)C4)sc2c1,604.15238,[M+H]+,60.0,val,O=C(O)c1cc(F)c2nc(N3[C@@H]4CC[C@H]3CC(OCc3c(-c5ccccc5OC(F)(F)F)noc3C3CC3)C4)sc2c1 +497698,O=C(O)c1cc(F)c2nc(N3[C@@H]4CC[C@H]3CC(OCc3c(C5CC5)onc3-c3ccccc3OC(F)(F)F)C4)sc2c1,604.15238,[M+H]+,20.0,val,O=C(O)c1cc(F)c2nc(N3[C@@H]4CC[C@H]3CC(OCc3c(-c5ccccc5OC(F)(F)F)noc3C3CC3)C4)sc2c1 +497699,O=C(O)c1cc(F)c2nc(N3[C@@H]4CC[C@H]3CC(OCc3c(C5CC5)onc3-c3ccccc3OC(F)(F)F)C4)sc2c1,604.15238,[M+H]+,45.0,val,O=C(O)c1cc(F)c2nc(N3[C@@H]4CC[C@H]3CC(OCc3c(-c5ccccc5OC(F)(F)F)noc3C3CC3)C4)sc2c1 +497700,Cc1c(NC(=O)c2cccn(-c3ccc(F)cc3)c2=O)ccc(Oc2cc(NC(=O)C3CC3)ncc2)c1C,513.19326,[M+H]+,20.0,val,Cc1c(NC(=O)c2cccn(-c3ccc(F)cc3)c2=O)ccc(Oc2ccnc(NC(=O)C3CC3)c2)c1C +497701,Cc1c(NC(=O)c2cccn(-c3ccc(F)cc3)c2=O)ccc(Oc2cc(NC(=O)C3CC3)ncc2)c1C,513.19326,[M+H]+,20.0,val,Cc1c(NC(=O)c2cccn(-c3ccc(F)cc3)c2=O)ccc(Oc2ccnc(NC(=O)C3CC3)c2)c1C +497702,Cc1c(NC(=O)c2cccn(-c3ccc(F)cc3)c2=O)ccc(Oc2cc(NC(=O)C3CC3)ncc2)c1C,513.19326,[M+H]+,60.0,val,Cc1c(NC(=O)c2cccn(-c3ccc(F)cc3)c2=O)ccc(Oc2ccnc(NC(=O)C3CC3)c2)c1C +497703,Cc1c(NC(=O)c2cccn(-c3ccc(F)cc3)c2=O)ccc(Oc2cc(NC(=O)C3CC3)ncc2)c1C,513.19326,[M+H]+,20.0,val,Cc1c(NC(=O)c2cccn(-c3ccc(F)cc3)c2=O)ccc(Oc2ccnc(NC(=O)C3CC3)c2)c1C +497704,Cc1c(NC(=O)c2cccn(-c3ccc(F)cc3)c2=O)ccc(Oc2cc(NC(=O)C3CC3)ncc2)c1C,513.19326,[M+H]+,45.0,val,Cc1c(NC(=O)c2cccn(-c3ccc(F)cc3)c2=O)ccc(Oc2ccnc(NC(=O)C3CC3)c2)c1C +497705,Cc1c(NC(=O)c2cccn(-c3ccc(F)cc3)c2=O)ccc(Oc2cc(NC(=O)C3CC3)ncc2)c1C,513.19326,[M+H]+,60.0,val,Cc1c(NC(=O)c2cccn(-c3ccc(F)cc3)c2=O)ccc(Oc2ccnc(NC(=O)C3CC3)c2)c1C +497706,Cc1c(NC(=O)c2cccn(-c3ccc(F)cc3)c2=O)ccc(Oc2cc(NC(=O)C3CC3)ncc2)c1C,513.19326,[M+H]+,20.0,val,Cc1c(NC(=O)c2cccn(-c3ccc(F)cc3)c2=O)ccc(Oc2ccnc(NC(=O)C3CC3)c2)c1C +497707,Cc1c(NC(=O)c2cccn(-c3ccc(F)cc3)c2=O)ccc(Oc2cc(NC(=O)C3CC3)ncc2)c1C,513.19326,[M+H]+,45.0,val,Cc1c(NC(=O)c2cccn(-c3ccc(F)cc3)c2=O)ccc(Oc2ccnc(NC(=O)C3CC3)c2)c1C +497708,CONC(=O)Nc1ccc(-c2c(CN(C)C)c3c(s2)n(Cc2c(F)cccc2F)c(=O)n(-c2nnc(OC)cc2)c3=O)cc1,622.16897,[M-H]-,20.0,val,CONC(=O)Nc1ccc(-c2sc3c(c2CN(C)C)c(=O)n(-c2ccc(OC)nn2)c(=O)n3Cc2c(F)cccc2F)cc1 +497709,CONC(=O)Nc1ccc(-c2c(CN(C)C)c3c(s2)n(Cc2c(F)cccc2F)c(=O)n(-c2nnc(OC)cc2)c3=O)cc1,622.16897,[M-H]-,20.0,val,CONC(=O)Nc1ccc(-c2sc3c(c2CN(C)C)c(=O)n(-c2ccc(OC)nn2)c(=O)n3Cc2c(F)cccc2F)cc1 +497710,CONC(=O)Nc1ccc(-c2c(CN(C)C)c3c(s2)n(Cc2c(F)cccc2F)c(=O)n(-c2nnc(OC)cc2)c3=O)cc1,622.16897,[M-H]-,60.0,val,CONC(=O)Nc1ccc(-c2sc3c(c2CN(C)C)c(=O)n(-c2ccc(OC)nn2)c(=O)n3Cc2c(F)cccc2F)cc1 +497711,CONC(=O)Nc1ccc(-c2c(CN(C)C)c3c(s2)n(Cc2c(F)cccc2F)c(=O)n(-c2nnc(OC)cc2)c3=O)cc1,622.16897,[M-H]-,30.0,val,CONC(=O)Nc1ccc(-c2sc3c(c2CN(C)C)c(=O)n(-c2ccc(OC)nn2)c(=O)n3Cc2c(F)cccc2F)cc1 +497712,CONC(=O)Nc1ccc(-c2c(CN(C)C)c3c(s2)n(Cc2c(F)cccc2F)c(=O)n(-c2nnc(OC)cc2)c3=O)cc1,622.16897,[M-H]-,20.0,val,CONC(=O)Nc1ccc(-c2sc3c(c2CN(C)C)c(=O)n(-c2ccc(OC)nn2)c(=O)n3Cc2c(F)cccc2F)cc1 +497713,CONC(=O)Nc1ccc(-c2c(CN(C)C)c3c(s2)n(Cc2c(F)cccc2F)c(=O)n(-c2nnc(OC)cc2)c3=O)cc1,668.17445,[M+FA]-,20.0,val,CONC(=O)Nc1ccc(-c2sc3c(c2CN(C)C)c(=O)n(-c2ccc(OC)nn2)c(=O)n3Cc2c(F)cccc2F)cc1 +497714,CONC(=O)Nc1ccc(-c2c(CN(C)C)c3c(s2)n(Cc2c(F)cccc2F)c(=O)n(-c2nnc(OC)cc2)c3=O)cc1,668.17445,[M+FA]-,20.0,val,CONC(=O)Nc1ccc(-c2sc3c(c2CN(C)C)c(=O)n(-c2ccc(OC)nn2)c(=O)n3Cc2c(F)cccc2F)cc1 +497715,CONC(=O)Nc1ccc(-c2c(CN(C)C)c3c(s2)n(Cc2c(F)cccc2F)c(=O)n(-c2nnc(OC)cc2)c3=O)cc1,668.17445,[M+FA]-,60.0,val,CONC(=O)Nc1ccc(-c2sc3c(c2CN(C)C)c(=O)n(-c2ccc(OC)nn2)c(=O)n3Cc2c(F)cccc2F)cc1 +497716,CONC(=O)Nc1ccc(-c2c(CN(C)C)c3c(s2)n(Cc2c(F)cccc2F)c(=O)n(-c2nnc(OC)cc2)c3=O)cc1,668.17445,[M+FA]-,15.0,val,CONC(=O)Nc1ccc(-c2sc3c(c2CN(C)C)c(=O)n(-c2ccc(OC)nn2)c(=O)n3Cc2c(F)cccc2F)cc1 +497717,CONC(=O)Nc1ccc(-c2c(CN(C)C)c3c(s2)n(Cc2c(F)cccc2F)c(=O)n(-c2nnc(OC)cc2)c3=O)cc1,668.17445,[M+FA]-,20.0,val,CONC(=O)Nc1ccc(-c2sc3c(c2CN(C)C)c(=O)n(-c2ccc(OC)nn2)c(=O)n3Cc2c(F)cccc2F)cc1 +497718,CONC(=O)Nc1ccc(-c2c(CN(C)C)c3c(s2)n(Cc2c(F)cccc2F)c(=O)n(-c2nnc(OC)cc2)c3=O)cc1,668.17445,[M+FA]-,60.0,val,CONC(=O)Nc1ccc(-c2sc3c(c2CN(C)C)c(=O)n(-c2ccc(OC)nn2)c(=O)n3Cc2c(F)cccc2F)cc1 +497719,CONC(=O)Nc1ccc(-c2c(CN(C)C)c3c(s2)n(Cc2c(F)cccc2F)c(=O)n(-c2nnc(OC)cc2)c3=O)cc1,668.17445,[M+FA]-,15.0,val,CONC(=O)Nc1ccc(-c2sc3c(c2CN(C)C)c(=O)n(-c2ccc(OC)nn2)c(=O)n3Cc2c(F)cccc2F)cc1 +497720,CONC(=O)Nc1ccc(-c2c(CN(C)C)c3c(s2)n(Cc2c(F)cccc2F)c(=O)n(-c2nnc(OC)cc2)c3=O)cc1,668.17445,[M+FA]-,20.0,val,CONC(=O)Nc1ccc(-c2sc3c(c2CN(C)C)c(=O)n(-c2ccc(OC)nn2)c(=O)n3Cc2c(F)cccc2F)cc1 +497721,CONC(=O)Nc1ccc(-c2c(CN(C)C)c3c(s2)n(Cc2c(F)cccc2F)c(=O)n(-c2nnc(OC)cc2)c3=O)cc1,624.18352,[M+H]+,20.0,val,CONC(=O)Nc1ccc(-c2sc3c(c2CN(C)C)c(=O)n(-c2ccc(OC)nn2)c(=O)n3Cc2c(F)cccc2F)cc1 +497722,CONC(=O)Nc1ccc(-c2c(CN(C)C)c3c(s2)n(Cc2c(F)cccc2F)c(=O)n(-c2nnc(OC)cc2)c3=O)cc1,624.18352,[M+H]+,20.0,val,CONC(=O)Nc1ccc(-c2sc3c(c2CN(C)C)c(=O)n(-c2ccc(OC)nn2)c(=O)n3Cc2c(F)cccc2F)cc1 +497723,CONC(=O)Nc1ccc(-c2c(CN(C)C)c3c(s2)n(Cc2c(F)cccc2F)c(=O)n(-c2nnc(OC)cc2)c3=O)cc1,624.18352,[M+H]+,60.0,val,CONC(=O)Nc1ccc(-c2sc3c(c2CN(C)C)c(=O)n(-c2ccc(OC)nn2)c(=O)n3Cc2c(F)cccc2F)cc1 +497724,CONC(=O)Nc1ccc(-c2c(CN(C)C)c3c(s2)n(Cc2c(F)cccc2F)c(=O)n(-c2nnc(OC)cc2)c3=O)cc1,624.18352,[M+H]+,30.0,val,CONC(=O)Nc1ccc(-c2sc3c(c2CN(C)C)c(=O)n(-c2ccc(OC)nn2)c(=O)n3Cc2c(F)cccc2F)cc1 +497725,CONC(=O)Nc1ccc(-c2c(CN(C)C)c3c(s2)n(Cc2c(F)cccc2F)c(=O)n(-c2nnc(OC)cc2)c3=O)cc1,624.18352,[M+H]+,20.0,val,CONC(=O)Nc1ccc(-c2sc3c(c2CN(C)C)c(=O)n(-c2ccc(OC)nn2)c(=O)n3Cc2c(F)cccc2F)cc1 +497726,CONC(=O)Nc1ccc(-c2c(CN(C)C)c3c(s2)n(Cc2c(F)cccc2F)c(=O)n(-c2nnc(OC)cc2)c3=O)cc1,624.18352,[M+H]+,60.0,val,CONC(=O)Nc1ccc(-c2sc3c(c2CN(C)C)c(=O)n(-c2ccc(OC)nn2)c(=O)n3Cc2c(F)cccc2F)cc1 +497727,CONC(=O)Nc1ccc(-c2c(CN(C)C)c3c(s2)n(Cc2c(F)cccc2F)c(=O)n(-c2nnc(OC)cc2)c3=O)cc1,622.16897,[M-H]-,20.0,val,CONC(=O)Nc1ccc(-c2sc3c(c2CN(C)C)c(=O)n(-c2ccc(OC)nn2)c(=O)n3Cc2c(F)cccc2F)cc1 +497728,CONC(=O)Nc1ccc(-c2c(CN(C)C)c3c(s2)n(Cc2c(F)cccc2F)c(=O)n(-c2nnc(OC)cc2)c3=O)cc1,622.16897,[M-H]-,20.0,val,CONC(=O)Nc1ccc(-c2sc3c(c2CN(C)C)c(=O)n(-c2ccc(OC)nn2)c(=O)n3Cc2c(F)cccc2F)cc1 +497729,CONC(=O)Nc1ccc(-c2c(CN(C)C)c3c(s2)n(Cc2c(F)cccc2F)c(=O)n(-c2nnc(OC)cc2)c3=O)cc1,622.16897,[M-H]-,60.0,val,CONC(=O)Nc1ccc(-c2sc3c(c2CN(C)C)c(=O)n(-c2ccc(OC)nn2)c(=O)n3Cc2c(F)cccc2F)cc1 +497730,CONC(=O)Nc1ccc(-c2c(CN(C)C)c3c(s2)n(Cc2c(F)cccc2F)c(=O)n(-c2nnc(OC)cc2)c3=O)cc1,622.16897,[M-H]-,30.0,val,CONC(=O)Nc1ccc(-c2sc3c(c2CN(C)C)c(=O)n(-c2ccc(OC)nn2)c(=O)n3Cc2c(F)cccc2F)cc1 +497731,CONC(=O)Nc1ccc(-c2c(CN(C)C)c3c(s2)n(Cc2c(F)cccc2F)c(=O)n(-c2nnc(OC)cc2)c3=O)cc1,622.16897,[M-H]-,20.0,val,CONC(=O)Nc1ccc(-c2sc3c(c2CN(C)C)c(=O)n(-c2ccc(OC)nn2)c(=O)n3Cc2c(F)cccc2F)cc1 +497732,CONC(=O)Nc1ccc(-c2c(CN(C)C)c3c(s2)n(Cc2c(F)cccc2F)c(=O)n(-c2nnc(OC)cc2)c3=O)cc1,668.17445,[M+FA]-,20.0,val,CONC(=O)Nc1ccc(-c2sc3c(c2CN(C)C)c(=O)n(-c2ccc(OC)nn2)c(=O)n3Cc2c(F)cccc2F)cc1 +497733,CONC(=O)Nc1ccc(-c2c(CN(C)C)c3c(s2)n(Cc2c(F)cccc2F)c(=O)n(-c2nnc(OC)cc2)c3=O)cc1,668.17445,[M+FA]-,20.0,val,CONC(=O)Nc1ccc(-c2sc3c(c2CN(C)C)c(=O)n(-c2ccc(OC)nn2)c(=O)n3Cc2c(F)cccc2F)cc1 +497734,CONC(=O)Nc1ccc(-c2c(CN(C)C)c3c(s2)n(Cc2c(F)cccc2F)c(=O)n(-c2nnc(OC)cc2)c3=O)cc1,668.17445,[M+FA]-,60.0,val,CONC(=O)Nc1ccc(-c2sc3c(c2CN(C)C)c(=O)n(-c2ccc(OC)nn2)c(=O)n3Cc2c(F)cccc2F)cc1 +497735,CONC(=O)Nc1ccc(-c2c(CN(C)C)c3c(s2)n(Cc2c(F)cccc2F)c(=O)n(-c2nnc(OC)cc2)c3=O)cc1,668.17445,[M+FA]-,15.0,val,CONC(=O)Nc1ccc(-c2sc3c(c2CN(C)C)c(=O)n(-c2ccc(OC)nn2)c(=O)n3Cc2c(F)cccc2F)cc1 +497736,CONC(=O)Nc1ccc(-c2c(CN(C)C)c3c(s2)n(Cc2c(F)cccc2F)c(=O)n(-c2nnc(OC)cc2)c3=O)cc1,668.17445,[M+FA]-,20.0,val,CONC(=O)Nc1ccc(-c2sc3c(c2CN(C)C)c(=O)n(-c2ccc(OC)nn2)c(=O)n3Cc2c(F)cccc2F)cc1 +497737,CONC(=O)Nc1ccc(-c2c(CN(C)C)c3c(s2)n(Cc2c(F)cccc2F)c(=O)n(-c2nnc(OC)cc2)c3=O)cc1,668.17445,[M+FA]-,60.0,val,CONC(=O)Nc1ccc(-c2sc3c(c2CN(C)C)c(=O)n(-c2ccc(OC)nn2)c(=O)n3Cc2c(F)cccc2F)cc1 +497738,CONC(=O)Nc1ccc(-c2c(CN(C)C)c3c(s2)n(Cc2c(F)cccc2F)c(=O)n(-c2nnc(OC)cc2)c3=O)cc1,668.17445,[M+FA]-,15.0,val,CONC(=O)Nc1ccc(-c2sc3c(c2CN(C)C)c(=O)n(-c2ccc(OC)nn2)c(=O)n3Cc2c(F)cccc2F)cc1 +497739,CONC(=O)Nc1ccc(-c2c(CN(C)C)c3c(s2)n(Cc2c(F)cccc2F)c(=O)n(-c2nnc(OC)cc2)c3=O)cc1,668.17445,[M+FA]-,20.0,val,CONC(=O)Nc1ccc(-c2sc3c(c2CN(C)C)c(=O)n(-c2ccc(OC)nn2)c(=O)n3Cc2c(F)cccc2F)cc1 +497740,CONC(=O)Nc1ccc(-c2c(CN(C)C)c3c(s2)n(Cc2c(F)cccc2F)c(=O)n(-c2nnc(OC)cc2)c3=O)cc1,624.18352,[M+H]+,20.0,val,CONC(=O)Nc1ccc(-c2sc3c(c2CN(C)C)c(=O)n(-c2ccc(OC)nn2)c(=O)n3Cc2c(F)cccc2F)cc1 +497741,CONC(=O)Nc1ccc(-c2c(CN(C)C)c3c(s2)n(Cc2c(F)cccc2F)c(=O)n(-c2nnc(OC)cc2)c3=O)cc1,624.18352,[M+H]+,20.0,val,CONC(=O)Nc1ccc(-c2sc3c(c2CN(C)C)c(=O)n(-c2ccc(OC)nn2)c(=O)n3Cc2c(F)cccc2F)cc1 +497742,CONC(=O)Nc1ccc(-c2c(CN(C)C)c3c(s2)n(Cc2c(F)cccc2F)c(=O)n(-c2nnc(OC)cc2)c3=O)cc1,624.18352,[M+H]+,60.0,val,CONC(=O)Nc1ccc(-c2sc3c(c2CN(C)C)c(=O)n(-c2ccc(OC)nn2)c(=O)n3Cc2c(F)cccc2F)cc1 +497743,CONC(=O)Nc1ccc(-c2c(CN(C)C)c3c(s2)n(Cc2c(F)cccc2F)c(=O)n(-c2nnc(OC)cc2)c3=O)cc1,624.18352,[M+H]+,30.0,val,CONC(=O)Nc1ccc(-c2sc3c(c2CN(C)C)c(=O)n(-c2ccc(OC)nn2)c(=O)n3Cc2c(F)cccc2F)cc1 +497744,CONC(=O)Nc1ccc(-c2c(CN(C)C)c3c(s2)n(Cc2c(F)cccc2F)c(=O)n(-c2nnc(OC)cc2)c3=O)cc1,624.18352,[M+H]+,20.0,val,CONC(=O)Nc1ccc(-c2sc3c(c2CN(C)C)c(=O)n(-c2ccc(OC)nn2)c(=O)n3Cc2c(F)cccc2F)cc1 +497745,CONC(=O)Nc1ccc(-c2c(CN(C)C)c3c(s2)n(Cc2c(F)cccc2F)c(=O)n(-c2nnc(OC)cc2)c3=O)cc1,624.18352,[M+H]+,60.0,val,CONC(=O)Nc1ccc(-c2sc3c(c2CN(C)C)c(=O)n(-c2ccc(OC)nn2)c(=O)n3Cc2c(F)cccc2F)cc1 +497746,CONC(=O)Nc1ccc(-c2c(CN(C)C)c3c(s2)n(Cc2c(F)cccc2F)c(=O)n(-c2nnc(OC)cc2)c3=O)cc1,624.18352,[M+H]+,30.0,val,CONC(=O)Nc1ccc(-c2sc3c(c2CN(C)C)c(=O)n(-c2ccc(OC)nn2)c(=O)n3Cc2c(F)cccc2F)cc1 +497747,CONC(=O)Nc1ccc(-c2c(CN(C)C)c3c(s2)n(Cc2c(F)cccc2F)c(=O)n(-c2nnc(OC)cc2)c3=O)cc1,624.18352,[M+H]+,20.0,val,CONC(=O)Nc1ccc(-c2sc3c(c2CN(C)C)c(=O)n(-c2ccc(OC)nn2)c(=O)n3Cc2c(F)cccc2F)cc1 +497748,CCn1c(=O)c(-c2c(Cl)cc(-c3cncs3)cc2)cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21,558.18373,[M+H]+,15.0,val,CCn1c(=O)c(-c2ccc(-c3cncs3)cc2Cl)cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21 +497749,CCn1c(=O)c(-c2c(Cl)cc(-c3cncs3)cc2)cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21,558.18373,[M+H]+,60.0,val,CCn1c(=O)c(-c2ccc(-c3cncs3)cc2Cl)cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21 +497750,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)c2c(-c3cc(O)ccc3)cc(O)cc2O)OC=C2C(=O)OCC[C@]21O,601.15628,[M-H]-,20.0,val,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)c2c(O)cc(O)cc2-c2cccc(O)c2)OC=C2C(=O)OCC[C@]21O +497751,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)c2c(-c3cc(O)ccc3)cc(O)cc2O)OC=C2C(=O)OCC[C@]21O,601.15628,[M-H]-,20.0,val,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)c2c(O)cc(O)cc2-c2cccc(O)c2)OC=C2C(=O)OCC[C@]21O +497752,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)c2c(-c3cc(O)ccc3)cc(O)cc2O)OC=C2C(=O)OCC[C@]21O,601.15628,[M-H]-,60.0,val,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)c2c(O)cc(O)cc2-c2cccc(O)c2)OC=C2C(=O)OCC[C@]21O +497753,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)c2c(-c3cc(O)ccc3)cc(O)cc2O)OC=C2C(=O)OCC[C@]21O,601.15628,[M-H]-,30.0,val,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)c2c(O)cc(O)cc2-c2cccc(O)c2)OC=C2C(=O)OCC[C@]21O +497754,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)c2c(-c3cc(O)ccc3)cc(O)cc2O)OC=C2C(=O)OCC[C@]21O,601.15628,[M-H]-,20.0,val,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)c2c(O)cc(O)cc2-c2cccc(O)c2)OC=C2C(=O)OCC[C@]21O +497755,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)c2c(-c3cc(O)ccc3)cc(O)cc2O)OC=C2C(=O)OCC[C@]21O,647.16176,[M+FA]-,20.0,val,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)c2c(O)cc(O)cc2-c2cccc(O)c2)OC=C2C(=O)OCC[C@]21O +497756,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)c2c(-c3cc(O)ccc3)cc(O)cc2O)OC=C2C(=O)OCC[C@]21O,647.16176,[M+FA]-,20.0,val,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)c2c(O)cc(O)cc2-c2cccc(O)c2)OC=C2C(=O)OCC[C@]21O +497757,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)c2c(-c3cc(O)ccc3)cc(O)cc2O)OC=C2C(=O)OCC[C@]21O,647.16176,[M+FA]-,60.0,val,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)c2c(O)cc(O)cc2-c2cccc(O)c2)OC=C2C(=O)OCC[C@]21O +497758,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)c2c(-c3cc(O)ccc3)cc(O)cc2O)OC=C2C(=O)OCC[C@]21O,647.16176,[M+FA]-,15.0,val,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)c2c(O)cc(O)cc2-c2cccc(O)c2)OC=C2C(=O)OCC[C@]21O +497759,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)c2c(-c3cc(O)ccc3)cc(O)cc2O)OC=C2C(=O)OCC[C@]21O,647.16176,[M+FA]-,20.0,val,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)c2c(O)cc(O)cc2-c2cccc(O)c2)OC=C2C(=O)OCC[C@]21O +497760,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)c2c(-c3cc(O)ccc3)cc(O)cc2O)OC=C2C(=O)OCC[C@]21O,620.19738,[M+NH4]+,20.0,val,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)c2c(O)cc(O)cc2-c2cccc(O)c2)OC=C2C(=O)OCC[C@]21O +497761,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)c2c(-c3cc(O)ccc3)cc(O)cc2O)OC=C2C(=O)OCC[C@]21O,620.19738,[M+NH4]+,20.0,val,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)c2c(O)cc(O)cc2-c2cccc(O)c2)OC=C2C(=O)OCC[C@]21O +497762,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)c2c(-c3cc(O)ccc3)cc(O)cc2O)OC=C2C(=O)OCC[C@]21O,620.19738,[M+NH4]+,60.0,val,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)c2c(O)cc(O)cc2-c2cccc(O)c2)OC=C2C(=O)OCC[C@]21O +497763,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)c2c(-c3cc(O)ccc3)cc(O)cc2O)OC=C2C(=O)OCC[C@]21O,620.19738,[M+NH4]+,15.0,val,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)c2c(O)cc(O)cc2-c2cccc(O)c2)OC=C2C(=O)OCC[C@]21O +497764,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)c2c(-c3cc(O)ccc3)cc(O)cc2O)OC=C2C(=O)OCC[C@]21O,620.19738,[M+NH4]+,20.0,val,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)c2c(O)cc(O)cc2-c2cccc(O)c2)OC=C2C(=O)OCC[C@]21O +497765,Cc1c(Nc2nccc(-c3cnccc3)n2)cc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1,494.26628,[M+H]+,45.0,val,Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1 +497766,Cc1c(Nc2nccc(-c3cnccc3)n2)cc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1,494.26628,[M+H]+,45.0,val,Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1 +497767,Cc1c(Nc2nccc(-c3cnccc3)n2)cc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1,494.26628,[M+H]+,20.0,val,Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1 +497768,Cc1c(Nc2nccc(-c3cnccc3)n2)cc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1,494.26628,[M+H]+,60.0,val,Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1 +497769,Cc1c(Nc2nccc(-c3cnccc3)n2)cc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1,494.26628,[M+H]+,45.0,val,Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1 +497770,Cc1c(Nc2nccc(-c3cnccc3)n2)cc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1,494.26628,[M+H]+,20.0,val,Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1 +497771,Cc1c(Nc2nccc(-c3cnccc3)n2)cc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1,494.26628,[M+H]+,20.0,val,Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1 +497772,Cc1c(Nc2nccc(-c3cnccc3)n2)cc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1,494.26628,[M+H]+,60.0,val,Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1 +497773,Cc1c(Nc2nccc(-c3cnccc3)n2)cc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1,494.26628,[M+H]+,20.0,val,Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1 +497774,Cc1c(Nc2nccc(-c3cnccc3)n2)cc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1,494.26628,[M+H]+,45.0,val,Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1 +497775,Cc1c(Nc2nccc(-c3cnccc3)n2)cc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1,492.25173,[M-H]-,20.0,val,Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1 +497776,Cc1c(Nc2nccc(-c3cnccc3)n2)cc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1,492.25173,[M-H]-,20.0,val,Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1 +497777,Cc1c(Nc2nccc(-c3cnccc3)n2)cc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1,492.25173,[M-H]-,60.0,val,Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1 +497778,Cc1c(Nc2nccc(-c3cnccc3)n2)cc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1,492.25173,[M-H]-,20.0,val,Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1 +497779,Cc1c(Nc2nccc(-c3cnccc3)n2)cc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1,492.25173,[M-H]-,60.0,val,Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1 +497780,Cc1c(Nc2nccc(-c3cnccc3)n2)cc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1,538.25721,[M+FA]-,20.0,val,Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1 +497781,Cc1c(Nc2nccc(-c3cnccc3)n2)cc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1,538.25721,[M+FA]-,20.0,val,Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1 +497782,Cc1c(Nc2nccc(-c3cnccc3)n2)cc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1,538.25721,[M+FA]-,60.0,val,Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1 +497783,Cc1c(Nc2nccc(-c3cnccc3)n2)cc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1,538.25721,[M+FA]-,20.0,val,Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1 +497784,Cc1c(Nc2nccc(-c3cnccc3)n2)cc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1,492.25173,[M-H]-,20.0,val,Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1 +497785,Cc1c(Nc2nccc(-c3cnccc3)n2)cc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1,492.25173,[M-H]-,20.0,val,Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1 +497786,Cc1c(Nc2nccc(-c3cnccc3)n2)cc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1,492.25173,[M-H]-,60.0,val,Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1 +497787,Cc1c(Nc2nccc(-c3cnccc3)n2)cc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1,492.25173,[M-H]-,20.0,val,Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1 +497788,Cc1c(Nc2nccc(-c3cnccc3)n2)cc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1,492.25173,[M-H]-,60.0,val,Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1 +497789,Cc1c(Nc2nccc(-c3cnccc3)n2)cc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1,538.25721,[M+FA]-,20.0,val,Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1 +497790,Cc1c(Nc2nccc(-c3cnccc3)n2)cc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1,538.25721,[M+FA]-,20.0,val,Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1 +497791,Cc1c(Nc2nccc(-c3cnccc3)n2)cc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1,538.25721,[M+FA]-,60.0,val,Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1 +497792,Cc1c(Nc2nccc(-c3cnccc3)n2)cc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1,494.26628,[M+H]+,20.0,val,Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1 +497793,Cc1c(Nc2nccc(-c3cnccc3)n2)cc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1,494.26628,[M+H]+,20.0,val,Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1 +497794,Cc1c(Nc2nccc(-c3cnccc3)n2)cc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1,494.26628,[M+H]+,60.0,val,Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1 +497795,Cc1c(Nc2nccc(-c3cnccc3)n2)cc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1,494.26628,[M+H]+,20.0,val,Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1 +497796,Cc1c(Nc2nccc(-c3cnccc3)n2)cc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1,494.26628,[M+H]+,45.0,val,Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1 +497797,Cc1c(Nc2nccc(-c3cnccc3)n2)cc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1,494.26628,[M+H]+,60.0,val,Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1 +497798,Cc1c(Nc2nccc(-c3cnccc3)n2)cc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1,494.26628,[M+H]+,20.0,val,Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1 +497799,Cc1c(Nc2nccc(-c3cnccc3)n2)cc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1,494.26628,[M+H]+,45.0,val,Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1 +497800,Cc1c(Nc2nccc(-c3cnccc3)n2)cc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1,494.26628,[M+H]+,20.0,val,Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1 +497801,Cc1c(Nc2nccc(-c3cnccc3)n2)cc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1,494.26628,[M+H]+,20.0,val,Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1 +497802,Cc1c(Nc2nccc(-c3cnccc3)n2)cc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1,494.26628,[M+H]+,60.0,val,Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1 +497803,Cc1c(Nc2nccc(-c3cnccc3)n2)cc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1,494.26628,[M+H]+,20.0,val,Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1 +497804,Cc1c(Nc2nccc(-c3cnccc3)n2)cc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1,494.26628,[M+H]+,45.0,val,Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1 +497805,Cc1nnc(N2CCC(C(=O)NCCc3c[nH]c4ccccc34)CC2)c2nn(-c3ccccc3)c(C)c12,492.25173,[M-H]-,20.0,val,Cc1nnc(N2CCC(C(=O)NCCc3c[nH]c4ccccc34)CC2)c2nn(-c3ccccc3)c(C)c12 +497806,Cc1nnc(N2CCC(C(=O)NCCc3c[nH]c4ccccc34)CC2)c2nn(-c3ccccc3)c(C)c12,492.25173,[M-H]-,20.0,val,Cc1nnc(N2CCC(C(=O)NCCc3c[nH]c4ccccc34)CC2)c2nn(-c3ccccc3)c(C)c12 +497807,Cc1nnc(N2CCC(C(=O)NCCc3c[nH]c4ccccc34)CC2)c2nn(-c3ccccc3)c(C)c12,492.25173,[M-H]-,60.0,val,Cc1nnc(N2CCC(C(=O)NCCc3c[nH]c4ccccc34)CC2)c2nn(-c3ccccc3)c(C)c12 +497808,Cc1nnc(N2CCC(C(=O)NCCc3c[nH]c4ccccc34)CC2)c2nn(-c3ccccc3)c(C)c12,492.25173,[M-H]-,60.0,val,Cc1nnc(N2CCC(C(=O)NCCc3c[nH]c4ccccc34)CC2)c2nn(-c3ccccc3)c(C)c12 +497809,Cc1nnc(N2CCC(C(=O)NCCc3c[nH]c4ccccc34)CC2)c2nn(-c3ccccc3)c(C)c12,538.25721,[M+FA]-,20.0,val,Cc1nnc(N2CCC(C(=O)NCCc3c[nH]c4ccccc34)CC2)c2nn(-c3ccccc3)c(C)c12 +497810,Cc1nnc(N2CCC(C(=O)NCCc3c[nH]c4ccccc34)CC2)c2nn(-c3ccccc3)c(C)c12,538.25721,[M+FA]-,20.0,val,Cc1nnc(N2CCC(C(=O)NCCc3c[nH]c4ccccc34)CC2)c2nn(-c3ccccc3)c(C)c12 +497811,Cc1nnc(N2CCC(C(=O)NCCc3c[nH]c4ccccc34)CC2)c2nn(-c3ccccc3)c(C)c12,538.25721,[M+FA]-,60.0,val,Cc1nnc(N2CCC(C(=O)NCCc3c[nH]c4ccccc34)CC2)c2nn(-c3ccccc3)c(C)c12 +497812,Cc1nnc(N2CCC(C(=O)NCCc3c[nH]c4ccccc34)CC2)c2nn(-c3ccccc3)c(C)c12,538.25721,[M+FA]-,15.0,val,Cc1nnc(N2CCC(C(=O)NCCc3c[nH]c4ccccc34)CC2)c2nn(-c3ccccc3)c(C)c12 +497813,Cc1nnc(N2CCC(C(=O)NCCc3c[nH]c4ccccc34)CC2)c2nn(-c3ccccc3)c(C)c12,538.25721,[M+FA]-,20.0,val,Cc1nnc(N2CCC(C(=O)NCCc3c[nH]c4ccccc34)CC2)c2nn(-c3ccccc3)c(C)c12 +497814,Cc1nnc(N2CCC(C(=O)NCCc3c[nH]c4ccccc34)CC2)c2nn(-c3ccccc3)c(C)c12,494.26628,[M+H]+,20.0,val,Cc1nnc(N2CCC(C(=O)NCCc3c[nH]c4ccccc34)CC2)c2nn(-c3ccccc3)c(C)c12 +497815,Cc1nnc(N2CCC(C(=O)NCCc3c[nH]c4ccccc34)CC2)c2nn(-c3ccccc3)c(C)c12,494.26628,[M+H]+,20.0,val,Cc1nnc(N2CCC(C(=O)NCCc3c[nH]c4ccccc34)CC2)c2nn(-c3ccccc3)c(C)c12 +497816,Cc1nnc(N2CCC(C(=O)NCCc3c[nH]c4ccccc34)CC2)c2nn(-c3ccccc3)c(C)c12,494.26628,[M+H]+,60.0,val,Cc1nnc(N2CCC(C(=O)NCCc3c[nH]c4ccccc34)CC2)c2nn(-c3ccccc3)c(C)c12 +497817,Cc1nnc(N2CCC(C(=O)NCCc3c[nH]c4ccccc34)CC2)c2nn(-c3ccccc3)c(C)c12,494.26628,[M+H]+,20.0,val,Cc1nnc(N2CCC(C(=O)NCCc3c[nH]c4ccccc34)CC2)c2nn(-c3ccccc3)c(C)c12 +497818,Cc1nnc(N2CCC(C(=O)NCCc3c[nH]c4ccccc34)CC2)c2nn(-c3ccccc3)c(C)c12,494.26628,[M+H]+,60.0,val,Cc1nnc(N2CCC(C(=O)NCCc3c[nH]c4ccccc34)CC2)c2nn(-c3ccccc3)c(C)c12 +497819,CC(C)(N)CC(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3-c3n[nH]nn3)cc2)C1=O,508.24665,[M-H]-,20.0,val,CC(C)(N)CC(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)C1=O +497820,CC(C)(N)CC(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3-c3n[nH]nn3)cc2)C1=O,508.24665,[M-H]-,20.0,val,CC(C)(N)CC(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)C1=O +497821,CC(C)(N)CC(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3-c3n[nH]nn3)cc2)C1=O,508.24665,[M-H]-,60.0,val,CC(C)(N)CC(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)C1=O +497822,CC(C)(N)CC(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3-c3n[nH]nn3)cc2)C1=O,508.24665,[M-H]-,20.0,val,CC(C)(N)CC(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)C1=O +497823,CC(C)(N)CC(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3-c3n[nH]nn3)cc2)C1=O,508.24665,[M-H]-,45.0,val,CC(C)(N)CC(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)C1=O +497824,CC(C)(N)CC(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3-c3n[nH]nn3)cc2)C1=O,508.24665,[M-H]-,60.0,val,CC(C)(N)CC(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)C1=O +497825,CC(C)(N)CC(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3-c3n[nH]nn3)cc2)C1=O,508.24665,[M-H]-,20.0,val,CC(C)(N)CC(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)C1=O +497826,CC(C)(N)CC(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3-c3n[nH]nn3)cc2)C1=O,510.2612,[M+H]+,20.0,val,CC(C)(N)CC(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)C1=O +497827,CC(C)(N)CC(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3-c3n[nH]nn3)cc2)C1=O,510.2612,[M+H]+,20.0,val,CC(C)(N)CC(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)C1=O +497828,CC(C)(N)CC(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3-c3n[nH]nn3)cc2)C1=O,510.2612,[M+H]+,60.0,val,CC(C)(N)CC(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)C1=O +497829,CC(C)(N)CC(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3-c3n[nH]nn3)cc2)C1=O,510.2612,[M+H]+,30.0,val,CC(C)(N)CC(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)C1=O +497830,CC(C)(N)CC(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3-c3n[nH]nn3)cc2)C1=O,510.2612,[M+H]+,20.0,val,CC(C)(N)CC(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)C1=O +497831,CC(C)(N)CC(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3-c3n[nH]nn3)cc2)C1=O,510.2612,[M+H]+,60.0,val,CC(C)(N)CC(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)C1=O +497832,CC(C)(N)CC(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3-c3n[nH]nn3)cc2)C1=O,510.2612,[M+H]+,30.0,val,CC(C)(N)CC(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)C1=O +497833,CC(C)(N)CC(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3-c3n[nH]nn3)cc2)C1=O,510.2612,[M+H]+,20.0,val,CC(C)(N)CC(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)C1=O +497834,Cc1cc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3c(cc(-c4nc(NC5CCOCC5)ncc4Cl)cc3)C2=O)ccc1,548.20701,[M-H]-,20.0,val,Cc1cccc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3ccc(-c4nc(NC5CCOCC5)ncc4Cl)cc3C2=O)c1 +497835,Cc1cc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3c(cc(-c4nc(NC5CCOCC5)ncc4Cl)cc3)C2=O)ccc1,548.20701,[M-H]-,20.0,val,Cc1cccc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3ccc(-c4nc(NC5CCOCC5)ncc4Cl)cc3C2=O)c1 +497836,Cc1cc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3c(cc(-c4nc(NC5CCOCC5)ncc4Cl)cc3)C2=O)ccc1,548.20701,[M-H]-,30.0,val,Cc1cccc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3ccc(-c4nc(NC5CCOCC5)ncc4Cl)cc3C2=O)c1 +497837,Cc1cc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3c(cc(-c4nc(NC5CCOCC5)ncc4Cl)cc3)C2=O)ccc1,548.20701,[M-H]-,20.0,val,Cc1cccc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3ccc(-c4nc(NC5CCOCC5)ncc4Cl)cc3C2=O)c1 +497838,Cc1cc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3c(cc(-c4nc(NC5CCOCC5)ncc4Cl)cc3)C2=O)ccc1,548.20701,[M-H]-,30.0,val,Cc1cccc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3ccc(-c4nc(NC5CCOCC5)ncc4Cl)cc3C2=O)c1 +497839,Cc1cc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3c(cc(-c4nc(NC5CCOCC5)ncc4Cl)cc3)C2=O)ccc1,548.20701,[M-H]-,20.0,val,Cc1cccc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3ccc(-c4nc(NC5CCOCC5)ncc4Cl)cc3C2=O)c1 +497840,Cc1cc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3c(cc(-c4nc(NC5CCOCC5)ncc4Cl)cc3)C2=O)ccc1,594.21248,[M+FA]-,20.0,val,Cc1cccc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3ccc(-c4nc(NC5CCOCC5)ncc4Cl)cc3C2=O)c1 +497841,Cc1cc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3c(cc(-c4nc(NC5CCOCC5)ncc4Cl)cc3)C2=O)ccc1,594.21248,[M+FA]-,20.0,val,Cc1cccc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3ccc(-c4nc(NC5CCOCC5)ncc4Cl)cc3C2=O)c1 +497842,Cc1cc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3c(cc(-c4nc(NC5CCOCC5)ncc4Cl)cc3)C2=O)ccc1,594.21248,[M+FA]-,60.0,val,Cc1cccc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3ccc(-c4nc(NC5CCOCC5)ncc4Cl)cc3C2=O)c1 +497843,Cc1cc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3c(cc(-c4nc(NC5CCOCC5)ncc4Cl)cc3)C2=O)ccc1,594.21248,[M+FA]-,15.0,val,Cc1cccc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3ccc(-c4nc(NC5CCOCC5)ncc4Cl)cc3C2=O)c1 +497844,Cc1cc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3c(cc(-c4nc(NC5CCOCC5)ncc4Cl)cc3)C2=O)ccc1,594.21248,[M+FA]-,20.0,val,Cc1cccc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3ccc(-c4nc(NC5CCOCC5)ncc4Cl)cc3C2=O)c1 +497845,Cc1cc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3c(cc(-c4nc(NC5CCOCC5)ncc4Cl)cc3)C2=O)ccc1,594.21248,[M+FA]-,60.0,val,Cc1cccc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3ccc(-c4nc(NC5CCOCC5)ncc4Cl)cc3C2=O)c1 +497846,Cc1cc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3c(cc(-c4nc(NC5CCOCC5)ncc4Cl)cc3)C2=O)ccc1,594.21248,[M+FA]-,15.0,val,Cc1cccc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3ccc(-c4nc(NC5CCOCC5)ncc4Cl)cc3C2=O)c1 +497847,Cc1cc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3c(cc(-c4nc(NC5CCOCC5)ncc4Cl)cc3)C2=O)ccc1,594.21248,[M+FA]-,20.0,val,Cc1cccc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3ccc(-c4nc(NC5CCOCC5)ncc4Cl)cc3C2=O)c1 +497848,Cc1cc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3c(cc(-c4nc(NC5CCOCC5)ncc4Cl)cc3)C2=O)ccc1,550.22156,[M+H]+,20.0,val,Cc1cccc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3ccc(-c4nc(NC5CCOCC5)ncc4Cl)cc3C2=O)c1 +497849,Cc1cc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3c(cc(-c4nc(NC5CCOCC5)ncc4Cl)cc3)C2=O)ccc1,550.22156,[M+H]+,20.0,val,Cc1cccc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3ccc(-c4nc(NC5CCOCC5)ncc4Cl)cc3C2=O)c1 +497850,Cc1cc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3c(cc(-c4nc(NC5CCOCC5)ncc4Cl)cc3)C2=O)ccc1,550.22156,[M+H]+,60.0,val,Cc1cccc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3ccc(-c4nc(NC5CCOCC5)ncc4Cl)cc3C2=O)c1 +497851,Cc1cc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3c(cc(-c4nc(NC5CCOCC5)ncc4Cl)cc3)C2=O)ccc1,550.22156,[M+H]+,15.0,val,Cc1cccc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3ccc(-c4nc(NC5CCOCC5)ncc4Cl)cc3C2=O)c1 +497852,Cc1cc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3c(cc(-c4nc(NC5CCOCC5)ncc4Cl)cc3)C2=O)ccc1,550.22156,[M+H]+,20.0,val,Cc1cccc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3ccc(-c4nc(NC5CCOCC5)ncc4Cl)cc3C2=O)c1 +497853,Cc1cc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3c(cc(-c4nc(NC5CCOCC5)ncc4Cl)cc3)C2=O)ccc1,550.22156,[M+H]+,60.0,val,Cc1cccc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3ccc(-c4nc(NC5CCOCC5)ncc4Cl)cc3C2=O)c1 +497854,Cc1cc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3c(cc(-c4nc(NC5CCOCC5)ncc4Cl)cc3)C2=O)ccc1,550.22156,[M+H]+,15.0,val,Cc1cccc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3ccc(-c4nc(NC5CCOCC5)ncc4Cl)cc3C2=O)c1 +497855,Cc1cc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3c(cc(-c4nc(NC5CCOCC5)ncc4Cl)cc3)C2=O)ccc1,550.22156,[M+H]+,20.0,val,Cc1cccc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3ccc(-c4nc(NC5CCOCC5)ncc4Cl)cc3C2=O)c1 +497856,OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOCc3ccccc3)(CC1)CC2,428.25841,[M]+,20.0,val,OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOCc3ccccc3)(CC1)CC2 +497857,OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOCc3ccccc3)(CC1)CC2,428.25841,[M]+,20.0,val,OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOCc3ccccc3)(CC1)CC2 +497858,OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOCc3ccccc3)(CC1)CC2,428.25841,[M]+,60.0,val,OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOCc3ccccc3)(CC1)CC2 +497859,OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOCc3ccccc3)(CC1)CC2,428.25841,[M]+,20.0,val,OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOCc3ccccc3)(CC1)CC2 +497860,OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOCc3ccccc3)(CC1)CC2,428.25841,[M]+,60.0,val,OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOCc3ccccc3)(CC1)CC2 +497861,OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOCc3ccccc3)(CC1)CC2,428.25841,[M]+,20.0,val,OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOCc3ccccc3)(CC1)CC2 +497862,OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOCc3ccccc3)(CC1)CC2,428.25841,[M]+,20.0,val,OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOCc3ccccc3)(CC1)CC2 +497863,OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOCc3ccccc3)(CC1)CC2,428.25841,[M]+,20.0,val,OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOCc3ccccc3)(CC1)CC2 +497864,OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOCc3ccccc3)(CC1)CC2,428.25841,[M]+,60.0,val,OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOCc3ccccc3)(CC1)CC2 +497865,OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOCc3ccccc3)(CC1)CC2,428.25841,[M]+,20.0,val,OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOCc3ccccc3)(CC1)CC2 +497866,OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOCc3ccccc3)(CC1)CC2,428.25841,[M]+,60.0,val,OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOCc3ccccc3)(CC1)CC2 +497867,OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOCc3ccccc3)(CC1)CC2,428.25841,[M]+,20.0,val,OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOCc3ccccc3)(CC1)CC2 +497868,Cc1ccc(-n2cc(C3=CCN(CC(=O)NC4CCN(Cc5ccccc5)CC4)CC3)cn2)cc1,470.29144,[M+H]+,20.0,val,Cc1ccc(-n2cc(C3=CCN(CC(=O)NC4CCN(Cc5ccccc5)CC4)CC3)cn2)cc1 +497869,Cc1ccc(-n2cc(C3=CCN(CC(=O)NC4CCN(Cc5ccccc5)CC4)CC3)cn2)cc1,470.29144,[M+H]+,20.0,val,Cc1ccc(-n2cc(C3=CCN(CC(=O)NC4CCN(Cc5ccccc5)CC4)CC3)cn2)cc1 +497870,Cc1ccc(-n2cc(C3=CCN(CC(=O)NC4CCN(Cc5ccccc5)CC4)CC3)cn2)cc1,470.29144,[M+H]+,60.0,val,Cc1ccc(-n2cc(C3=CCN(CC(=O)NC4CCN(Cc5ccccc5)CC4)CC3)cn2)cc1 +497871,Cc1ccc(-n2cc(C3=CCN(CC(=O)NC4CCN(Cc5ccccc5)CC4)CC3)cn2)cc1,470.29144,[M+H]+,30.0,val,Cc1ccc(-n2cc(C3=CCN(CC(=O)NC4CCN(Cc5ccccc5)CC4)CC3)cn2)cc1 +497872,Cc1ccc(-n2cc(C3=CCN(CC(=O)NC4CCN(Cc5ccccc5)CC4)CC3)cn2)cc1,470.29144,[M+H]+,20.0,val,Cc1ccc(-n2cc(C3=CCN(CC(=O)NC4CCN(Cc5ccccc5)CC4)CC3)cn2)cc1 +497873,COc1ccc(S(=O)(=O)N[C@@H](CNc2c(C)c(N3CCC(c4nc5c(cc4)CCCN5)CC3)nc(C)n2)C(=O)O)cc1,594.25041,[M-H]-,20.0,val,COc1ccc(S(=O)(=O)N[C@@H](CNc2nc(C)nc(N3CCC(c4ccc5c(n4)NCCC5)CC3)c2C)C(=O)O)cc1 +497874,COc1ccc(S(=O)(=O)N[C@@H](CNc2c(C)c(N3CCC(c4nc5c(cc4)CCCN5)CC3)nc(C)n2)C(=O)O)cc1,594.25041,[M-H]-,20.0,val,COc1ccc(S(=O)(=O)N[C@@H](CNc2nc(C)nc(N3CCC(c4ccc5c(n4)NCCC5)CC3)c2C)C(=O)O)cc1 +497875,COc1ccc(S(=O)(=O)N[C@@H](CNc2c(C)c(N3CCC(c4nc5c(cc4)CCCN5)CC3)nc(C)n2)C(=O)O)cc1,594.25041,[M-H]-,60.0,val,COc1ccc(S(=O)(=O)N[C@@H](CNc2nc(C)nc(N3CCC(c4ccc5c(n4)NCCC5)CC3)c2C)C(=O)O)cc1 +497876,COc1ccc(S(=O)(=O)N[C@@H](CNc2c(C)c(N3CCC(c4nc5c(cc4)CCCN5)CC3)nc(C)n2)C(=O)O)cc1,594.25041,[M-H]-,30.0,val,COc1ccc(S(=O)(=O)N[C@@H](CNc2nc(C)nc(N3CCC(c4ccc5c(n4)NCCC5)CC3)c2C)C(=O)O)cc1 +497877,COc1ccc(S(=O)(=O)N[C@@H](CNc2c(C)c(N3CCC(c4nc5c(cc4)CCCN5)CC3)nc(C)n2)C(=O)O)cc1,594.25041,[M-H]-,20.0,val,COc1ccc(S(=O)(=O)N[C@@H](CNc2nc(C)nc(N3CCC(c4ccc5c(n4)NCCC5)CC3)c2C)C(=O)O)cc1 +497878,CCC1=C(C[C@H]2NCCc3cc(OC)c(OC)cc32)C[C@H]2c3cc(OC)c(OC)cc3CCN2C1,479.29043,[M+H]+,20.0,val,CCC1=C(C[C@H]2NCCc3cc(OC)c(OC)cc32)C[C@H]2c3cc(OC)c(OC)cc3CCN2C1 +497879,CCC1=C(C[C@H]2NCCc3cc(OC)c(OC)cc32)C[C@H]2c3cc(OC)c(OC)cc3CCN2C1,479.29043,[M+H]+,20.0,val,CCC1=C(C[C@H]2NCCc3cc(OC)c(OC)cc32)C[C@H]2c3cc(OC)c(OC)cc3CCN2C1 +497880,CCC1=C(C[C@H]2NCCc3cc(OC)c(OC)cc32)C[C@H]2c3cc(OC)c(OC)cc3CCN2C1,479.29043,[M+H]+,60.0,val,CCC1=C(C[C@H]2NCCc3cc(OC)c(OC)cc32)C[C@H]2c3cc(OC)c(OC)cc3CCN2C1 +497881,CCC1=C(C[C@H]2NCCc3cc(OC)c(OC)cc32)C[C@H]2c3cc(OC)c(OC)cc3CCN2C1,479.29043,[M+H]+,30.0,val,CCC1=C(C[C@H]2NCCc3cc(OC)c(OC)cc32)C[C@H]2c3cc(OC)c(OC)cc3CCN2C1 +497882,CCC1=C(C[C@H]2NCCc3cc(OC)c(OC)cc32)C[C@H]2c3cc(OC)c(OC)cc3CCN2C1,479.29043,[M+H]+,20.0,val,CCC1=C(C[C@H]2NCCc3cc(OC)c(OC)cc32)C[C@H]2c3cc(OC)c(OC)cc3CCN2C1 +497883,CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1CC1=NCCc2cc(OC)c(OC)cc12,479.29043,[M+H]+,20.0,val,CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1CC1=NCCc2cc(OC)c(OC)cc21 +497884,CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1CC1=NCCc2cc(OC)c(OC)cc12,479.29043,[M+H]+,20.0,val,CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1CC1=NCCc2cc(OC)c(OC)cc21 +497885,CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1CC1=NCCc2cc(OC)c(OC)cc12,479.29043,[M+H]+,60.0,val,CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1CC1=NCCc2cc(OC)c(OC)cc21 +497886,CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1CC1=NCCc2cc(OC)c(OC)cc12,479.29043,[M+H]+,20.0,val,CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1CC1=NCCc2cc(OC)c(OC)cc21 +497887,CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1CC1=NCCc2cc(OC)c(OC)cc12,479.29043,[M+H]+,45.0,val,CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1CC1=NCCc2cc(OC)c(OC)cc21 +497888,CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1CC1=NCCc2cc(OC)c(OC)cc12,479.29043,[M+H]+,60.0,val,CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1CC1=NCCc2cc(OC)c(OC)cc21 +497889,CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1CC1=NCCc2cc(OC)c(OC)cc12,479.29043,[M+H]+,20.0,val,CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1CC1=NCCc2cc(OC)c(OC)cc21 +497890,CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1CC1=NCCc2cc(OC)c(OC)cc12,479.29043,[M+H]+,45.0,val,CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1CC1=NCCc2cc(OC)c(OC)cc21 +497891,COc1cc(C(=O)OCC2(O)COC(OCC3OC(Oc4c(OC)cc(CO)cc4OC)C(O)C(O)C3O)C2O)cc(OC)c1O,657.20362,[M-H]-,20.0,val,COc1cc(C(=O)OCC2(O)COC(OCC3OC(Oc4c(OC)cc(CO)cc4OC)C(O)C(O)C3O)C2O)cc(OC)c1O +497892,COc1cc(C(=O)OCC2(O)COC(OCC3OC(Oc4c(OC)cc(CO)cc4OC)C(O)C(O)C3O)C2O)cc(OC)c1O,657.20362,[M-H]-,20.0,val,COc1cc(C(=O)OCC2(O)COC(OCC3OC(Oc4c(OC)cc(CO)cc4OC)C(O)C(O)C3O)C2O)cc(OC)c1O +497893,COc1cc(C(=O)OCC2(O)COC(OCC3OC(Oc4c(OC)cc(CO)cc4OC)C(O)C(O)C3O)C2O)cc(OC)c1O,657.20362,[M-H]-,60.0,val,COc1cc(C(=O)OCC2(O)COC(OCC3OC(Oc4c(OC)cc(CO)cc4OC)C(O)C(O)C3O)C2O)cc(OC)c1O +497894,COc1cc(C(=O)OCC2(O)COC(OCC3OC(Oc4c(OC)cc(CO)cc4OC)C(O)C(O)C3O)C2O)cc(OC)c1O,657.20362,[M-H]-,30.0,val,COc1cc(C(=O)OCC2(O)COC(OCC3OC(Oc4c(OC)cc(CO)cc4OC)C(O)C(O)C3O)C2O)cc(OC)c1O +497895,COc1cc(C(=O)OCC2(O)COC(OCC3OC(Oc4c(OC)cc(CO)cc4OC)C(O)C(O)C3O)C2O)cc(OC)c1O,657.20362,[M-H]-,20.0,val,COc1cc(C(=O)OCC2(O)COC(OCC3OC(Oc4c(OC)cc(CO)cc4OC)C(O)C(O)C3O)C2O)cc(OC)c1O +497896,COc1cc(C(=O)OCC2(O)COC(OCC3OC(Oc4c(OC)cc(CO)cc4OC)C(O)C(O)C3O)C2O)cc(OC)c1O,659.21818,[M+H]+,15.0,val,COc1cc(C(=O)OCC2(O)COC(OCC3OC(Oc4c(OC)cc(CO)cc4OC)C(O)C(O)C3O)C2O)cc(OC)c1O +497897,COc1cc(C(=O)OCC2(O)COC(OCC3OC(Oc4c(OC)cc(CO)cc4OC)C(O)C(O)C3O)C2O)cc(OC)c1O,659.21818,[M+H]+,15.0,val,COc1cc(C(=O)OCC2(O)COC(OCC3OC(Oc4c(OC)cc(CO)cc4OC)C(O)C(O)C3O)C2O)cc(OC)c1O +497898,COc1cc(C(=O)OCC2(O)COC(OCC3OC(Oc4c(OC)cc(CO)cc4OC)C(O)C(O)C3O)C2O)cc(OC)c1O,659.21818,[M+H]+,20.0,val,COc1cc(C(=O)OCC2(O)COC(OCC3OC(Oc4c(OC)cc(CO)cc4OC)C(O)C(O)C3O)C2O)cc(OC)c1O +497899,COc1cc(C(=O)OCC2(O)COC(OCC3OC(Oc4c(OC)cc(CO)cc4OC)C(O)C(O)C3O)C2O)cc(OC)c1O,659.21818,[M+H]+,60.0,val,COc1cc(C(=O)OCC2(O)COC(OCC3OC(Oc4c(OC)cc(CO)cc4OC)C(O)C(O)C3O)C2O)cc(OC)c1O +497900,COc1cc(C(=O)OCC2(O)COC(OCC3OC(Oc4c(OC)cc(CO)cc4OC)C(O)C(O)C3O)C2O)cc(OC)c1O,659.21818,[M+H]+,15.0,val,COc1cc(C(=O)OCC2(O)COC(OCC3OC(Oc4c(OC)cc(CO)cc4OC)C(O)C(O)C3O)C2O)cc(OC)c1O +497901,COc1cc(C(=O)OCC2(O)COC(OCC3OC(Oc4c(OC)cc(CO)cc4OC)C(O)C(O)C3O)C2O)cc(OC)c1O,676.24472,[M+NH4]+,20.0,val,COc1cc(C(=O)OCC2(O)COC(OCC3OC(Oc4c(OC)cc(CO)cc4OC)C(O)C(O)C3O)C2O)cc(OC)c1O +497902,COc1cc(C(=O)OCC2(O)COC(OCC3OC(Oc4c(OC)cc(CO)cc4OC)C(O)C(O)C3O)C2O)cc(OC)c1O,676.24472,[M+NH4]+,20.0,val,COc1cc(C(=O)OCC2(O)COC(OCC3OC(Oc4c(OC)cc(CO)cc4OC)C(O)C(O)C3O)C2O)cc(OC)c1O +497903,COc1cc(C(=O)OCC2(O)COC(OCC3OC(Oc4c(OC)cc(CO)cc4OC)C(O)C(O)C3O)C2O)cc(OC)c1O,676.24472,[M+NH4]+,60.0,val,COc1cc(C(=O)OCC2(O)COC(OCC3OC(Oc4c(OC)cc(CO)cc4OC)C(O)C(O)C3O)C2O)cc(OC)c1O +497904,COc1cc(C(=O)OCC2(O)COC(OCC3OC(Oc4c(OC)cc(CO)cc4OC)C(O)C(O)C3O)C2O)cc(OC)c1O,676.24472,[M+NH4]+,15.0,val,COc1cc(C(=O)OCC2(O)COC(OCC3OC(Oc4c(OC)cc(CO)cc4OC)C(O)C(O)C3O)C2O)cc(OC)c1O +497905,COc1cc(C(=O)OCC2(O)COC(OCC3OC(Oc4c(OC)cc(CO)cc4OC)C(O)C(O)C3O)C2O)cc(OC)c1O,676.24472,[M+NH4]+,20.0,val,COc1cc(C(=O)OCC2(O)COC(OCC3OC(Oc4c(OC)cc(CO)cc4OC)C(O)C(O)C3O)C2O)cc(OC)c1O +497906,COc1cc(C(=O)OCC2(O)COC(OCC3OC(Oc4c(OC)cc(CO)cc4OC)C(O)C(O)C3O)C2O)cc(OC)c1O,676.24472,[M+NH4]+,60.0,val,COc1cc(C(=O)OCC2(O)COC(OCC3OC(Oc4c(OC)cc(CO)cc4OC)C(O)C(O)C3O)C2O)cc(OC)c1O +497907,COc1cc(C(=O)OCC2(O)COC(OCC3OC(Oc4c(OC)cc(CO)cc4OC)C(O)C(O)C3O)C2O)cc(OC)c1O,676.24472,[M+NH4]+,15.0,val,COc1cc(C(=O)OCC2(O)COC(OCC3OC(Oc4c(OC)cc(CO)cc4OC)C(O)C(O)C3O)C2O)cc(OC)c1O +497908,COc1cc(C(=O)OCC2(O)COC(OCC3OC(Oc4c(OC)cc(CO)cc4OC)C(O)C(O)C3O)C2O)cc(OC)c1O,676.24472,[M+NH4]+,20.0,val,COc1cc(C(=O)OCC2(O)COC(OCC3OC(Oc4c(OC)cc(CO)cc4OC)C(O)C(O)C3O)C2O)cc(OC)c1O +497909,C=C1CCC2C(C)(COC3OC(COC(=O)CC(=O)O)C(O)C(O)C3O)CCCC2(C)C1CCC1=CCOC1=O,584.30653,[M+NH4]+,20.0,val,C=C1CCC2C(C)(COC3OC(COC(=O)CC(=O)O)C(O)C(O)C3O)CCCC2(C)C1CCC1=CCOC1=O +497910,C=C1CCC2C(C)(COC3OC(COC(=O)CC(=O)O)C(O)C(O)C3O)CCCC2(C)C1CCC1=CCOC1=O,584.30653,[M+NH4]+,20.0,val,C=C1CCC2C(C)(COC3OC(COC(=O)CC(=O)O)C(O)C(O)C3O)CCCC2(C)C1CCC1=CCOC1=O +497911,C=C1CCC2C(C)(COC3OC(COC(=O)CC(=O)O)C(O)C(O)C3O)CCCC2(C)C1CCC1=CCOC1=O,584.30653,[M+NH4]+,60.0,val,C=C1CCC2C(C)(COC3OC(COC(=O)CC(=O)O)C(O)C(O)C3O)CCCC2(C)C1CCC1=CCOC1=O +497912,C=C1CCC2C(C)(COC3OC(COC(=O)CC(=O)O)C(O)C(O)C3O)CCCC2(C)C1CCC1=CCOC1=O,584.30653,[M+NH4]+,15.0,val,C=C1CCC2C(C)(COC3OC(COC(=O)CC(=O)O)C(O)C(O)C3O)CCCC2(C)C1CCC1=CCOC1=O +497913,C=C1CCC2C(C)(COC3OC(COC(=O)CC(=O)O)C(O)C(O)C3O)CCCC2(C)C1CCC1=CCOC1=O,584.30653,[M+NH4]+,20.0,val,C=C1CCC2C(C)(COC3OC(COC(=O)CC(=O)O)C(O)C(O)C3O)CCCC2(C)C1CCC1=CCOC1=O +497914,C=C1C(OC2OC(CO)C(O)C(O)C2O)CC2C(C)(C)C(O)CCC2(C)C1CC/C(C)=C\COC(=O)CC(=O)O,569.29674,[M-H]-,20.0,val,C=C1C(OC2OC(CO)C(O)C(O)C2O)CC2C(C)(C)C(O)CCC2(C)C1CC/C(C)=C\COC(=O)CC(=O)O +497915,C=C1C(OC2OC(CO)C(O)C(O)C2O)CC2C(C)(C)C(O)CCC2(C)C1CC/C(C)=C\COC(=O)CC(=O)O,569.29674,[M-H]-,20.0,val,C=C1C(OC2OC(CO)C(O)C(O)C2O)CC2C(C)(C)C(O)CCC2(C)C1CC/C(C)=C\COC(=O)CC(=O)O +497916,C=C1C(OC2OC(CO)C(O)C(O)C2O)CC2C(C)(C)C(O)CCC2(C)C1CC/C(C)=C\COC(=O)CC(=O)O,569.29674,[M-H]-,60.0,val,C=C1C(OC2OC(CO)C(O)C(O)C2O)CC2C(C)(C)C(O)CCC2(C)C1CC/C(C)=C\COC(=O)CC(=O)O +497917,C=C1C(OC2OC(CO)C(O)C(O)C2O)CC2C(C)(C)C(O)CCC2(C)C1CC/C(C)=C\COC(=O)CC(=O)O,569.29674,[M-H]-,15.0,val,C=C1C(OC2OC(CO)C(O)C(O)C2O)CC2C(C)(C)C(O)CCC2(C)C1CC/C(C)=C\COC(=O)CC(=O)O +497918,C=C1C(OC2OC(CO)C(O)C(O)C2O)CC2C(C)(C)C(O)CCC2(C)C1CC/C(C)=C\COC(=O)CC(=O)O,569.29674,[M-H]-,20.0,val,C=C1C(OC2OC(CO)C(O)C(O)C2O)CC2C(C)(C)C(O)CCC2(C)C1CC/C(C)=C\COC(=O)CC(=O)O +497919,C=C1C(OC2OC(CO)C(O)C(O)C2O)CC2C(C)(C)C(O)CCC2(C)C1CC/C(C)=C\COC(=O)CC(=O)O,571.31129,[M+H]+,20.0,val,C=C1C(OC2OC(CO)C(O)C(O)C2O)CC2C(C)(C)C(O)CCC2(C)C1CC/C(C)=C\COC(=O)CC(=O)O +497920,C=C1C(OC2OC(CO)C(O)C(O)C2O)CC2C(C)(C)C(O)CCC2(C)C1CC/C(C)=C\COC(=O)CC(=O)O,571.31129,[M+H]+,20.0,val,C=C1C(OC2OC(CO)C(O)C(O)C2O)CC2C(C)(C)C(O)CCC2(C)C1CC/C(C)=C\COC(=O)CC(=O)O +497921,C=C1C(OC2OC(CO)C(O)C(O)C2O)CC2C(C)(C)C(O)CCC2(C)C1CC/C(C)=C\COC(=O)CC(=O)O,571.31129,[M+H]+,60.0,val,C=C1C(OC2OC(CO)C(O)C(O)C2O)CC2C(C)(C)C(O)CCC2(C)C1CC/C(C)=C\COC(=O)CC(=O)O +497922,C=C1C(OC2OC(CO)C(O)C(O)C2O)CC2C(C)(C)C(O)CCC2(C)C1CC/C(C)=C\COC(=O)CC(=O)O,571.31129,[M+H]+,30.0,val,C=C1C(OC2OC(CO)C(O)C(O)C2O)CC2C(C)(C)C(O)CCC2(C)C1CC/C(C)=C\COC(=O)CC(=O)O +497923,C=C1C(OC2OC(CO)C(O)C(O)C2O)CC2C(C)(C)C(O)CCC2(C)C1CC/C(C)=C\COC(=O)CC(=O)O,571.31129,[M+H]+,20.0,val,C=C1C(OC2OC(CO)C(O)C(O)C2O)CC2C(C)(C)C(O)CCC2(C)C1CC/C(C)=C\COC(=O)CC(=O)O +497924,C=C1C(OC2OC(CO)C(O)C(O)C2O)CC2C(C)(C)C(O)CCC2(C)C1CC/C(C)=C\COC(=O)CC(=O)O,588.33783,[M+NH4]+,20.0,val,C=C1C(OC2OC(CO)C(O)C(O)C2O)CC2C(C)(C)C(O)CCC2(C)C1CC/C(C)=C\COC(=O)CC(=O)O +497925,C=C1C(OC2OC(CO)C(O)C(O)C2O)CC2C(C)(C)C(O)CCC2(C)C1CC/C(C)=C\COC(=O)CC(=O)O,588.33783,[M+NH4]+,20.0,val,C=C1C(OC2OC(CO)C(O)C(O)C2O)CC2C(C)(C)C(O)CCC2(C)C1CC/C(C)=C\COC(=O)CC(=O)O +497926,C=C1C(OC2OC(CO)C(O)C(O)C2O)CC2C(C)(C)C(O)CCC2(C)C1CC/C(C)=C\COC(=O)CC(=O)O,588.33783,[M+NH4]+,60.0,val,C=C1C(OC2OC(CO)C(O)C(O)C2O)CC2C(C)(C)C(O)CCC2(C)C1CC/C(C)=C\COC(=O)CC(=O)O +497927,C=C1C(OC2OC(CO)C(O)C(O)C2O)CC2C(C)(C)C(O)CCC2(C)C1CC/C(C)=C\COC(=O)CC(=O)O,588.33783,[M+NH4]+,15.0,val,C=C1C(OC2OC(CO)C(O)C(O)C2O)CC2C(C)(C)C(O)CCC2(C)C1CC/C(C)=C\COC(=O)CC(=O)O +497928,C=C1C(OC2OC(CO)C(O)C(O)C2O)CC2C(C)(C)C(O)CCC2(C)C1CC/C(C)=C\COC(=O)CC(=O)O,588.33783,[M+NH4]+,20.0,val,C=C1C(OC2OC(CO)C(O)C(O)C2O)CC2C(C)(C)C(O)CCC2(C)C1CC/C(C)=C\COC(=O)CC(=O)O +497929,C=C1C(OC2OC(CO)C(O)C(O)C2O)CC2C(C)(C)C(O)CCC2(C)C1CC/C(C)=C\COC(=O)CC(=O)O,588.33783,[M+NH4]+,60.0,val,C=C1C(OC2OC(CO)C(O)C(O)C2O)CC2C(C)(C)C(O)CCC2(C)C1CC/C(C)=C\COC(=O)CC(=O)O +497930,C=C1C(OC2OC(CO)C(O)C(O)C2O)CC2C(C)(C)C(O)CCC2(C)C1CC/C(C)=C\COC(=O)CC(=O)O,588.33783,[M+NH4]+,15.0,val,C=C1C(OC2OC(CO)C(O)C(O)C2O)CC2C(C)(C)C(O)CCC2(C)C1CC/C(C)=C\COC(=O)CC(=O)O +497931,C=C1C(OC2OC(CO)C(O)C(O)C2O)CC2C(C)(C)C(O)CCC2(C)C1CC/C(C)=C\COC(=O)CC(=O)O,588.33783,[M+NH4]+,20.0,val,C=C1C(OC2OC(CO)C(O)C(O)C2O)CC2C(C)(C)C(O)CCC2(C)C1CC/C(C)=C\COC(=O)CC(=O)O +497932,CC(=O)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]43C)C12,457.33233,[M-H]-,20.0,val,CC(=O)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]43C)C12 +497933,CC(=O)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]43C)C12,457.33233,[M-H]-,20.0,val,CC(=O)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]43C)C12 +497934,CC(=O)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]43C)C12,457.33233,[M-H]-,60.0,val,CC(=O)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]43C)C12 +497935,CC(=O)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]43C)C12,457.33233,[M-H]-,20.0,val,CC(=O)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]43C)C12 +497936,CC(=O)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]43C)C12,457.33233,[M-H]-,60.0,val,CC(=O)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]43C)C12 +497937,CC(=O)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]43C)C12,457.33233,[M-H]-,20.0,val,CC(=O)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]43C)C12 +497938,CC(=O)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]43C)C12,503.33781,[M+FA]-,20.0,val,CC(=O)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]43C)C12 +497939,CC(=O)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]43C)C12,503.33781,[M+FA]-,20.0,val,CC(=O)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]43C)C12 +497940,CC(=O)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]43C)C12,503.33781,[M+FA]-,60.0,val,CC(=O)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]43C)C12 +497941,CC(=O)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]43C)C12,503.33781,[M+FA]-,15.0,val,CC(=O)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]43C)C12 +497942,CC(=O)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]43C)C12,503.33781,[M+FA]-,20.0,val,CC(=O)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]43C)C12 +497943,Cc1cc(N2C(=O)c3c4c(ccc5C(=O)N(c6c(C)ccc(C)c6)C(=O)c(c54)cc3)C2=O)c(C)cc1,474.15796,[M]-,60.0,val,Cc1ccc(C)c(N2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(c2cc(C)ccc2C)C4=O)c1 +497944,Cc1cc(N2C(=O)c3c4c(ccc5C(=O)N(c6c(C)ccc(C)c6)C(=O)c(c54)cc3)C2=O)c(C)cc1,474.15796,[M]-,60.0,val,Cc1ccc(C)c(N2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(c2cc(C)ccc2C)C4=O)c1 +497945,Cc1cc(N2C(=O)c3c4c(ccc5C(=O)N(c6c(C)ccc(C)c6)C(=O)c(c54)cc3)C2=O)c(C)cc1,474.15796,[M]-,20.0,val,Cc1ccc(C)c(N2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(c2cc(C)ccc2C)C4=O)c1 +497946,Cc1cc(N2C(=O)c3c4c(ccc5C(=O)N(c6c(C)ccc(C)c6)C(=O)c(c54)cc3)C2=O)c(C)cc1,474.15796,[M]-,60.0,val,Cc1ccc(C)c(N2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(c2cc(C)ccc2C)C4=O)c1 +497947,Cc1cc(N2C(=O)c3c4c(ccc5C(=O)N(c6c(C)ccc(C)c6)C(=O)c(c54)cc3)C2=O)c(C)cc1,474.15796,[M]-,60.0,val,Cc1ccc(C)c(N2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(c2cc(C)ccc2C)C4=O)c1 +497948,CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(C)(C)C)nn3-c3cc4c(cc3)nccc4)cc2)c1,552.21649,[M-H]-,20.0,val,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc4ncccc4c3)c(F)c2)ccn1 +497949,CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(C)(C)C)nn3-c3cc4c(cc3)nccc4)cc2)c1,552.21649,[M-H]-,20.0,val,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc4ncccc4c3)c(F)c2)ccn1 +497950,CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(C)(C)C)nn3-c3cc4c(cc3)nccc4)cc2)c1,552.21649,[M-H]-,60.0,val,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc4ncccc4c3)c(F)c2)ccn1 +497951,CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(C)(C)C)nn3-c3cc4c(cc3)nccc4)cc2)c1,552.21649,[M-H]-,30.0,val,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc4ncccc4c3)c(F)c2)ccn1 +497952,CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(C)(C)C)nn3-c3cc4c(cc3)nccc4)cc2)c1,552.21649,[M-H]-,20.0,val,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc4ncccc4c3)c(F)c2)ccn1 +497953,CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(C)(C)C)nn3-c3cc4c(cc3)nccc4)cc2)c1,554.23104,[M+H]+,20.0,val,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc4ncccc4c3)c(F)c2)ccn1 +497954,CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(C)(C)C)nn3-c3cc4c(cc3)nccc4)cc2)c1,554.23104,[M+H]+,20.0,val,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc4ncccc4c3)c(F)c2)ccn1 +497955,CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(C)(C)C)nn3-c3cc4c(cc3)nccc4)cc2)c1,554.23104,[M+H]+,60.0,val,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc4ncccc4c3)c(F)c2)ccn1 +497956,CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(C)(C)C)nn3-c3cc4c(cc3)nccc4)cc2)c1,554.23104,[M+H]+,45.0,val,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc4ncccc4c3)c(F)c2)ccn1 +497957,O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2ccc(/C=C/C(=O)c3c(O)cc(O)cc3)cc2)[C@H](O)[C@@H](O)[C@@H]1O,563.15589,[M-H]-,20.0,val,O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2ccc(/C=C/C(=O)c3ccc(O)cc3O)cc2)[C@H](O)[C@@H](O)[C@@H]1O +497958,O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2ccc(/C=C/C(=O)c3c(O)cc(O)cc3)cc2)[C@H](O)[C@@H](O)[C@@H]1O,563.15589,[M-H]-,20.0,val,O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2ccc(/C=C/C(=O)c3ccc(O)cc3O)cc2)[C@H](O)[C@@H](O)[C@@H]1O +497959,O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2ccc(/C=C/C(=O)c3c(O)cc(O)cc3)cc2)[C@H](O)[C@@H](O)[C@@H]1O,563.15589,[M-H]-,60.0,val,O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2ccc(/C=C/C(=O)c3ccc(O)cc3O)cc2)[C@H](O)[C@@H](O)[C@@H]1O +497960,O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2ccc(/C=C/C(=O)c3c(O)cc(O)cc3)cc2)[C@H](O)[C@@H](O)[C@@H]1O,563.15589,[M-H]-,30.0,val,O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2ccc(/C=C/C(=O)c3ccc(O)cc3O)cc2)[C@H](O)[C@@H](O)[C@@H]1O +497961,O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2ccc(/C=C/C(=O)c3c(O)cc(O)cc3)cc2)[C@H](O)[C@@H](O)[C@@H]1O,563.15589,[M-H]-,20.0,val,O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2ccc(/C=C/C(=O)c3ccc(O)cc3O)cc2)[C@H](O)[C@@H](O)[C@@H]1O +497962,O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2ccc(/C=C/C(=O)c3c(O)cc(O)cc3)cc2)[C@H](O)[C@@H](O)[C@@H]1O,563.15589,[M-H]-,60.0,val,O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2ccc(/C=C/C(=O)c3ccc(O)cc3O)cc2)[C@H](O)[C@@H](O)[C@@H]1O +497963,O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2ccc(/C=C/C(=O)c3c(O)cc(O)cc3)cc2)[C@H](O)[C@@H](O)[C@@H]1O,563.15589,[M-H]-,30.0,val,O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2ccc(/C=C/C(=O)c3ccc(O)cc3O)cc2)[C@H](O)[C@@H](O)[C@@H]1O +497964,O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2ccc(/C=C/C(=O)c3c(O)cc(O)cc3)cc2)[C@H](O)[C@@H](O)[C@@H]1O,563.15589,[M-H]-,20.0,val,O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2ccc(/C=C/C(=O)c3ccc(O)cc3O)cc2)[C@H](O)[C@@H](O)[C@@H]1O +497965,O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2ccc(/C=C/C(=O)c3c(O)cc(O)cc3)cc2)[C@H](O)[C@@H](O)[C@@H]1O,599.13256,[M+Cl]-,15.0,val,O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2ccc(/C=C/C(=O)c3ccc(O)cc3O)cc2)[C@H](O)[C@@H](O)[C@@H]1O +497966,O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2ccc(/C=C/C(=O)c3c(O)cc(O)cc3)cc2)[C@H](O)[C@@H](O)[C@@H]1O,599.13256,[M+Cl]-,15.0,val,O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2ccc(/C=C/C(=O)c3ccc(O)cc3O)cc2)[C@H](O)[C@@H](O)[C@@H]1O +497967,O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2ccc(/C=C/C(=O)c3c(O)cc(O)cc3)cc2)[C@H](O)[C@@H](O)[C@@H]1O,599.13256,[M+Cl]-,20.0,val,O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2ccc(/C=C/C(=O)c3ccc(O)cc3O)cc2)[C@H](O)[C@@H](O)[C@@H]1O +497968,O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2ccc(/C=C/C(=O)c3c(O)cc(O)cc3)cc2)[C@H](O)[C@@H](O)[C@@H]1O,599.13256,[M+Cl]-,60.0,val,O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2ccc(/C=C/C(=O)c3ccc(O)cc3O)cc2)[C@H](O)[C@@H](O)[C@@H]1O +497969,O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2ccc(/C=C/C(=O)c3c(O)cc(O)cc3)cc2)[C@H](O)[C@@H](O)[C@@H]1O,599.13256,[M+Cl]-,15.0,val,O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2ccc(/C=C/C(=O)c3ccc(O)cc3O)cc2)[C@H](O)[C@@H](O)[C@@H]1O +497970,O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2ccc(/C=C/C(=O)c3c(O)cc(O)cc3)cc2)[C@H](O)[C@@H](O)[C@@H]1O,565.17044,[M+H]+,20.0,val,O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2ccc(/C=C/C(=O)c3ccc(O)cc3O)cc2)[C@H](O)[C@@H](O)[C@@H]1O +497971,O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2ccc(/C=C/C(=O)c3c(O)cc(O)cc3)cc2)[C@H](O)[C@@H](O)[C@@H]1O,565.17044,[M+H]+,20.0,val,O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2ccc(/C=C/C(=O)c3ccc(O)cc3O)cc2)[C@H](O)[C@@H](O)[C@@H]1O +497972,O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2ccc(/C=C/C(=O)c3c(O)cc(O)cc3)cc2)[C@H](O)[C@@H](O)[C@@H]1O,565.17044,[M+H]+,60.0,val,O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2ccc(/C=C/C(=O)c3ccc(O)cc3O)cc2)[C@H](O)[C@@H](O)[C@@H]1O +497973,O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2ccc(/C=C/C(=O)c3c(O)cc(O)cc3)cc2)[C@H](O)[C@@H](O)[C@@H]1O,565.17044,[M+H]+,15.0,val,O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2ccc(/C=C/C(=O)c3ccc(O)cc3O)cc2)[C@H](O)[C@@H](O)[C@@H]1O +497974,O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2ccc(/C=C/C(=O)c3c(O)cc(O)cc3)cc2)[C@H](O)[C@@H](O)[C@@H]1O,565.17044,[M+H]+,20.0,val,O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2ccc(/C=C/C(=O)c3ccc(O)cc3O)cc2)[C@H](O)[C@@H](O)[C@@H]1O +497975,O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2ccc(/C=C/C(=O)c3c(O)cc(O)cc3)cc2)[C@H](O)[C@@H](O)[C@@H]1O,565.17044,[M+H]+,60.0,val,O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2ccc(/C=C/C(=O)c3ccc(O)cc3O)cc2)[C@H](O)[C@@H](O)[C@@H]1O +497976,O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2ccc(/C=C/C(=O)c3c(O)cc(O)cc3)cc2)[C@H](O)[C@@H](O)[C@@H]1O,565.17044,[M+H]+,15.0,val,O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2ccc(/C=C/C(=O)c3ccc(O)cc3O)cc2)[C@H](O)[C@@H](O)[C@@H]1O +497977,O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2ccc(/C=C/C(=O)c3c(O)cc(O)cc3)cc2)[C@H](O)[C@@H](O)[C@@H]1O,565.17044,[M+H]+,20.0,val,O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2ccc(/C=C/C(=O)c3ccc(O)cc3O)cc2)[C@H](O)[C@@H](O)[C@@H]1O +497978,CCOc1c(NC(=O)/C=C/CN(C)C)cc2c(Nc3cc(Cl)c(OCc4ccccn4)cc3)c(C#N)cnc2c1,555.19169,[M-H]-,20.0,val,CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C +497979,CCOc1c(NC(=O)/C=C/CN(C)C)cc2c(Nc3cc(Cl)c(OCc4ccccn4)cc3)c(C#N)cnc2c1,555.19169,[M-H]-,20.0,val,CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C +497980,CCOc1c(NC(=O)/C=C/CN(C)C)cc2c(Nc3cc(Cl)c(OCc4ccccn4)cc3)c(C#N)cnc2c1,555.19169,[M-H]-,60.0,val,CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C +497981,CCOc1c(NC(=O)/C=C/CN(C)C)cc2c(Nc3cc(Cl)c(OCc4ccccn4)cc3)c(C#N)cnc2c1,555.19169,[M-H]-,30.0,val,CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C +497982,CCOc1c(NC(=O)/C=C/CN(C)C)cc2c(Nc3cc(Cl)c(OCc4ccccn4)cc3)c(C#N)cnc2c1,555.19169,[M-H]-,20.0,val,CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C +497983,CCOc1c(NC(=O)/C=C/CN(C)C)cc2c(Nc3cc(Cl)c(OCc4ccccn4)cc3)c(C#N)cnc2c1,557.20624,[M+H]+,20.0,val,CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C +497984,CCOc1c(NC(=O)/C=C/CN(C)C)cc2c(Nc3cc(Cl)c(OCc4ccccn4)cc3)c(C#N)cnc2c1,557.20624,[M+H]+,20.0,val,CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C +497985,CCOc1c(NC(=O)/C=C/CN(C)C)cc2c(Nc3cc(Cl)c(OCc4ccccn4)cc3)c(C#N)cnc2c1,557.20624,[M+H]+,60.0,val,CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C +497986,CCOc1c(NC(=O)/C=C/CN(C)C)cc2c(Nc3cc(Cl)c(OCc4ccccn4)cc3)c(C#N)cnc2c1,557.20624,[M+H]+,30.0,val,CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C +497987,CCOc1c(NC(=O)/C=C/CN(C)C)cc2c(Nc3cc(Cl)c(OCc4ccccn4)cc3)c(C#N)cnc2c1,557.20624,[M+H]+,20.0,val,CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C +497988,CCOc1c(NC(=O)/C=C/CN(C)C)cc2c(Nc3cc(Cl)c(OCc4ccccn4)cc3)c(C#N)cnc2c1,555.19169,[M-H]-,20.0,val,CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C +497989,CCOc1c(NC(=O)/C=C/CN(C)C)cc2c(Nc3cc(Cl)c(OCc4ccccn4)cc3)c(C#N)cnc2c1,555.19169,[M-H]-,20.0,val,CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C +497990,CCOc1c(NC(=O)/C=C/CN(C)C)cc2c(Nc3cc(Cl)c(OCc4ccccn4)cc3)c(C#N)cnc2c1,555.19169,[M-H]-,30.0,val,CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C +497991,CCOc1c(NC(=O)/C=C/CN(C)C)cc2c(Nc3cc(Cl)c(OCc4ccccn4)cc3)c(C#N)cnc2c1,557.20624,[M+H]+,20.0,val,CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C +497992,CCOc1c(NC(=O)/C=C/CN(C)C)cc2c(Nc3cc(Cl)c(OCc4ccccn4)cc3)c(C#N)cnc2c1,557.20624,[M+H]+,20.0,val,CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C +497993,CCOc1c(NC(=O)/C=C/CN(C)C)cc2c(Nc3cc(Cl)c(OCc4ccccn4)cc3)c(C#N)cnc2c1,557.20624,[M+H]+,60.0,val,CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C +497994,CCOc1c(NC(=O)/C=C/CN(C)C)cc2c(Nc3cc(Cl)c(OCc4ccccn4)cc3)c(C#N)cnc2c1,557.20624,[M+H]+,30.0,val,CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C +497995,CCOc1c(NC(=O)/C=C/CN(C)C)cc2c(Nc3cc(Cl)c(OCc4ccccn4)cc3)c(C#N)cnc2c1,557.20624,[M+H]+,20.0,val,CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C +497996,COc1cc(OC(C)C)c(C2=N[C@H](c3ccc(Cl)cc3)[C@H](c3ccc(Cl)cc3)N2C(=O)N2CCNC(=O)C2)cc1,625.16261,[M+FA]-,20.0,val,COc1ccc(C2=N[C@H](c3ccc(Cl)cc3)[C@H](c3ccc(Cl)cc3)N2C(=O)N2CCNC(=O)C2)c(OC(C)C)c1 +497997,COc1cc(OC(C)C)c(C2=N[C@H](c3ccc(Cl)cc3)[C@H](c3ccc(Cl)cc3)N2C(=O)N2CCNC(=O)C2)cc1,625.16261,[M+FA]-,20.0,val,COc1ccc(C2=N[C@H](c3ccc(Cl)cc3)[C@H](c3ccc(Cl)cc3)N2C(=O)N2CCNC(=O)C2)c(OC(C)C)c1 +497998,COc1cc(OC(C)C)c(C2=N[C@H](c3ccc(Cl)cc3)[C@H](c3ccc(Cl)cc3)N2C(=O)N2CCNC(=O)C2)cc1,625.16261,[M+FA]-,60.0,val,COc1ccc(C2=N[C@H](c3ccc(Cl)cc3)[C@H](c3ccc(Cl)cc3)N2C(=O)N2CCNC(=O)C2)c(OC(C)C)c1 +497999,COc1cc(OC(C)C)c(C2=N[C@H](c3ccc(Cl)cc3)[C@H](c3ccc(Cl)cc3)N2C(=O)N2CCNC(=O)C2)cc1,625.16261,[M+FA]-,15.0,val,COc1ccc(C2=N[C@H](c3ccc(Cl)cc3)[C@H](c3ccc(Cl)cc3)N2C(=O)N2CCNC(=O)C2)c(OC(C)C)c1 +498000,COc1cc(OC(C)C)c(C2=N[C@H](c3ccc(Cl)cc3)[C@H](c3ccc(Cl)cc3)N2C(=O)N2CCNC(=O)C2)cc1,625.16261,[M+FA]-,20.0,val,COc1ccc(C2=N[C@H](c3ccc(Cl)cc3)[C@H](c3ccc(Cl)cc3)N2C(=O)N2CCNC(=O)C2)c(OC(C)C)c1 +498001,COc1cc(OC(C)C)c(C2=N[C@@H](c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N2C(=O)N2CCNC(=O)C2)cc1,625.16261,[M+FA]-,20.0,val,COc1ccc(C2=N[C@@H](c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N2C(=O)N2CCNC(=O)C2)c(OC(C)C)c1 +498002,COc1cc(OC(C)C)c(C2=N[C@@H](c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N2C(=O)N2CCNC(=O)C2)cc1,625.16261,[M+FA]-,20.0,val,COc1ccc(C2=N[C@@H](c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N2C(=O)N2CCNC(=O)C2)c(OC(C)C)c1 +498003,COc1cc(OC(C)C)c(C2=N[C@@H](c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N2C(=O)N2CCNC(=O)C2)cc1,625.16261,[M+FA]-,15.0,val,COc1ccc(C2=N[C@@H](c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N2C(=O)N2CCNC(=O)C2)c(OC(C)C)c1 +498004,COc1cc(OC(C)C)c(C2=N[C@@H](c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N2C(=O)N2CCNC(=O)C2)cc1,625.16261,[M+FA]-,20.0,val,COc1ccc(C2=N[C@@H](c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N2C(=O)N2CCNC(=O)C2)c(OC(C)C)c1 +498005,COc1cc(OC(C)C)c(C2=NC(c3ccc(Cl)cc3)C(c3ccc(Cl)cc3)N2C(=O)N2CCNC(=O)C2)cc1,581.17169,[M+H]+,20.0,val,COc1ccc(C2=NC(c3ccc(Cl)cc3)C(c3ccc(Cl)cc3)N2C(=O)N2CCNC(=O)C2)c(OC(C)C)c1 +498006,COc1cc(OC(C)C)c(C2=NC(c3ccc(Cl)cc3)C(c3ccc(Cl)cc3)N2C(=O)N2CCNC(=O)C2)cc1,581.17169,[M+H]+,20.0,val,COc1ccc(C2=NC(c3ccc(Cl)cc3)C(c3ccc(Cl)cc3)N2C(=O)N2CCNC(=O)C2)c(OC(C)C)c1 +498007,COc1cc(OC(C)C)c(C2=NC(c3ccc(Cl)cc3)C(c3ccc(Cl)cc3)N2C(=O)N2CCNC(=O)C2)cc1,581.17169,[M+H]+,60.0,val,COc1ccc(C2=NC(c3ccc(Cl)cc3)C(c3ccc(Cl)cc3)N2C(=O)N2CCNC(=O)C2)c(OC(C)C)c1 +498008,COc1cc(OC(C)C)c(C2=NC(c3ccc(Cl)cc3)C(c3ccc(Cl)cc3)N2C(=O)N2CCNC(=O)C2)cc1,581.17169,[M+H]+,20.0,val,COc1ccc(C2=NC(c3ccc(Cl)cc3)C(c3ccc(Cl)cc3)N2C(=O)N2CCNC(=O)C2)c(OC(C)C)c1 +498009,COc1cc(OC(C)C)c(C2=N[C@@H](c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N2C(=O)N2CCNC(=O)C2)cc1,581.17169,[M+H]+,20.0,val,COc1ccc(C2=N[C@@H](c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N2C(=O)N2CCNC(=O)C2)c(OC(C)C)c1 +498010,COc1cc(OC(C)C)c(C2=N[C@@H](c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N2C(=O)N2CCNC(=O)C2)cc1,581.17169,[M+H]+,20.0,val,COc1ccc(C2=N[C@@H](c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N2C(=O)N2CCNC(=O)C2)c(OC(C)C)c1 +498011,COc1cc(OC(C)C)c(C2=N[C@@H](c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N2C(=O)N2CCNC(=O)C2)cc1,581.17169,[M+H]+,60.0,val,COc1ccc(C2=N[C@@H](c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N2C(=O)N2CCNC(=O)C2)c(OC(C)C)c1 +498012,COc1cc(OC(C)C)c(C2=N[C@@H](c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N2C(=O)N2CCNC(=O)C2)cc1,581.17169,[M+H]+,20.0,val,COc1ccc(C2=N[C@@H](c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N2C(=O)N2CCNC(=O)C2)c(OC(C)C)c1 +498013,COc1cc(OC(C)C)c(C2=N[C@@H](c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N2C(=O)N2CCNC(=O)C2)cc1,581.17169,[M+H]+,45.0,val,COc1ccc(C2=N[C@@H](c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N2C(=O)N2CCNC(=O)C2)c(OC(C)C)c1 +498014,COc1cc(OC(C)C)c(C2=N[C@@H](c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N2C(=O)N2CCNC(=O)C2)cc1,581.17169,[M+H]+,60.0,val,COc1ccc(C2=N[C@@H](c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N2C(=O)N2CCNC(=O)C2)c(OC(C)C)c1 +498015,COc1cc(OC(C)C)c(C2=N[C@@H](c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N2C(=O)N2CCNC(=O)C2)cc1,581.17169,[M+H]+,20.0,val,COc1ccc(C2=N[C@@H](c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N2C(=O)N2CCNC(=O)C2)c(OC(C)C)c1 +498016,COc1cc(OC(C)C)c(C2=N[C@@H](c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N2C(=O)N2CCNC(=O)C2)cc1,581.17169,[M+H]+,45.0,val,COc1ccc(C2=N[C@@H](c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N2C(=O)N2CCNC(=O)C2)c(OC(C)C)c1 +498017,COc1cc(OC(C)C)c(C2=N[C@H](c3ccc(Cl)cc3)[C@H](c3ccc(Cl)cc3)N2C(=O)N2CCNC(=O)C2)cc1,581.17169,[M+H]+,20.0,val,COc1ccc(C2=N[C@H](c3ccc(Cl)cc3)[C@H](c3ccc(Cl)cc3)N2C(=O)N2CCNC(=O)C2)c(OC(C)C)c1 +498018,COc1cc(OC(C)C)c(C2=N[C@H](c3ccc(Cl)cc3)[C@H](c3ccc(Cl)cc3)N2C(=O)N2CCNC(=O)C2)cc1,581.17169,[M+H]+,20.0,val,COc1ccc(C2=N[C@H](c3ccc(Cl)cc3)[C@H](c3ccc(Cl)cc3)N2C(=O)N2CCNC(=O)C2)c(OC(C)C)c1 +498019,COc1cc(OC(C)C)c(C2=N[C@H](c3ccc(Cl)cc3)[C@H](c3ccc(Cl)cc3)N2C(=O)N2CCNC(=O)C2)cc1,581.17169,[M+H]+,60.0,val,COc1ccc(C2=N[C@H](c3ccc(Cl)cc3)[C@H](c3ccc(Cl)cc3)N2C(=O)N2CCNC(=O)C2)c(OC(C)C)c1 +498020,COc1cc(OC(C)C)c(C2=N[C@H](c3ccc(Cl)cc3)[C@H](c3ccc(Cl)cc3)N2C(=O)N2CCNC(=O)C2)cc1,581.17169,[M+H]+,20.0,val,COc1ccc(C2=N[C@H](c3ccc(Cl)cc3)[C@H](c3ccc(Cl)cc3)N2C(=O)N2CCNC(=O)C2)c(OC(C)C)c1 +498021,COc1cc(OC(C)C)c(C2=N[C@H](c3ccc(Cl)cc3)[C@H](c3ccc(Cl)cc3)N2C(=O)N2CCNC(=O)C2)cc1,581.17169,[M+H]+,45.0,val,COc1ccc(C2=N[C@H](c3ccc(Cl)cc3)[C@H](c3ccc(Cl)cc3)N2C(=O)N2CCNC(=O)C2)c(OC(C)C)c1 +498022,COc1cc(OC(C)C)c(C2=N[C@H](c3ccc(Cl)cc3)[C@H](c3ccc(Cl)cc3)N2C(=O)N2CCNC(=O)C2)cc1,581.17169,[M+H]+,60.0,val,COc1ccc(C2=N[C@H](c3ccc(Cl)cc3)[C@H](c3ccc(Cl)cc3)N2C(=O)N2CCNC(=O)C2)c(OC(C)C)c1 +498023,COc1cc(OC(C)C)c(C2=N[C@H](c3ccc(Cl)cc3)[C@H](c3ccc(Cl)cc3)N2C(=O)N2CCNC(=O)C2)cc1,581.17169,[M+H]+,20.0,val,COc1ccc(C2=N[C@H](c3ccc(Cl)cc3)[C@H](c3ccc(Cl)cc3)N2C(=O)N2CCNC(=O)C2)c(OC(C)C)c1 +498024,COc1cc(OC(C)C)c(C2=N[C@H](c3ccc(Cl)cc3)[C@H](c3ccc(Cl)cc3)N2C(=O)N2CCNC(=O)C2)cc1,581.17169,[M+H]+,45.0,val,COc1ccc(C2=N[C@H](c3ccc(Cl)cc3)[C@H](c3ccc(Cl)cc3)N2C(=O)N2CCNC(=O)C2)c(OC(C)C)c1 +498025,c1ccc(Cn2cc(CN(Cc3cn(Cc4ccccc4)nn3)Cc3cn(Cc4ccccc4)nn3)nn2)cc1,565.23489,[M+Cl]-,15.0,val,c1ccc(Cn2cc(CN(Cc3cn(Cc4ccccc4)nn3)Cc3cn(Cc4ccccc4)nn3)nn2)cc1 +498026,c1ccc(Cn2cc(CN(Cc3cn(Cc4ccccc4)nn3)Cc3cn(Cc4ccccc4)nn3)nn2)cc1,565.23489,[M+Cl]-,15.0,val,c1ccc(Cn2cc(CN(Cc3cn(Cc4ccccc4)nn3)Cc3cn(Cc4ccccc4)nn3)nn2)cc1 +498027,c1ccc(Cn2cc(CN(Cc3cn(Cc4ccccc4)nn3)Cc3cn(Cc4ccccc4)nn3)nn2)cc1,575.26369,[M+FA]-,20.0,val,c1ccc(Cn2cc(CN(Cc3cn(Cc4ccccc4)nn3)Cc3cn(Cc4ccccc4)nn3)nn2)cc1 +498028,c1ccc(Cn2cc(CN(Cc3cn(Cc4ccccc4)nn3)Cc3cn(Cc4ccccc4)nn3)nn2)cc1,575.26369,[M+FA]-,15.0,val,c1ccc(Cn2cc(CN(Cc3cn(Cc4ccccc4)nn3)Cc3cn(Cc4ccccc4)nn3)nn2)cc1 +498029,c1ccc(Cn2cc(CN(Cc3cn(Cc4ccccc4)nn3)Cc3cn(Cc4ccccc4)nn3)nn2)cc1,575.26369,[M+FA]-,15.0,val,c1ccc(Cn2cc(CN(Cc3cn(Cc4ccccc4)nn3)Cc3cn(Cc4ccccc4)nn3)nn2)cc1 +498030,c1ccc(Cn2cc(CN(Cc3cn(Cc4ccccc4)nn3)Cc3cn(Cc4ccccc4)nn3)nn2)cc1,531.27277,[M+H]+,20.0,val,c1ccc(Cn2cc(CN(Cc3cn(Cc4ccccc4)nn3)Cc3cn(Cc4ccccc4)nn3)nn2)cc1 +498031,c1ccc(Cn2cc(CN(Cc3cn(Cc4ccccc4)nn3)Cc3cn(Cc4ccccc4)nn3)nn2)cc1,531.27277,[M+H]+,20.0,val,c1ccc(Cn2cc(CN(Cc3cn(Cc4ccccc4)nn3)Cc3cn(Cc4ccccc4)nn3)nn2)cc1 +498032,c1ccc(Cn2cc(CN(Cc3cn(Cc4ccccc4)nn3)Cc3cn(Cc4ccccc4)nn3)nn2)cc1,531.27277,[M+H]+,60.0,val,c1ccc(Cn2cc(CN(Cc3cn(Cc4ccccc4)nn3)Cc3cn(Cc4ccccc4)nn3)nn2)cc1 +498033,c1ccc(Cn2cc(CN(Cc3cn(Cc4ccccc4)nn3)Cc3cn(Cc4ccccc4)nn3)nn2)cc1,531.27277,[M+H]+,30.0,val,c1ccc(Cn2cc(CN(Cc3cn(Cc4ccccc4)nn3)Cc3cn(Cc4ccccc4)nn3)nn2)cc1 +498034,c1ccc(Cn2cc(CN(Cc3cn(Cc4ccccc4)nn3)Cc3cn(Cc4ccccc4)nn3)nn2)cc1,531.27277,[M+H]+,20.0,val,c1ccc(Cn2cc(CN(Cc3cn(Cc4ccccc4)nn3)Cc3cn(Cc4ccccc4)nn3)nn2)cc1 +498035,c1ccc(Cn2cc(CN(Cc3cn(Cc4ccccc4)nn3)Cc3cn(Cc4ccccc4)nn3)nn2)cc1,531.27277,[M+H]+,60.0,val,c1ccc(Cn2cc(CN(Cc3cn(Cc4ccccc4)nn3)Cc3cn(Cc4ccccc4)nn3)nn2)cc1 +498036,c1ccc(Cn2cc(CN(Cc3cn(Cc4ccccc4)nn3)Cc3cn(Cc4ccccc4)nn3)nn2)cc1,531.27277,[M+H]+,30.0,val,c1ccc(Cn2cc(CN(Cc3cn(Cc4ccccc4)nn3)Cc3cn(Cc4ccccc4)nn3)nn2)cc1 +498037,c1ccc(Cn2cc(CN(Cc3cn(Cc4ccccc4)nn3)Cc3cn(Cc4ccccc4)nn3)nn2)cc1,531.27277,[M+H]+,20.0,val,c1ccc(Cn2cc(CN(Cc3cn(Cc4ccccc4)nn3)Cc3cn(Cc4ccccc4)nn3)nn2)cc1 +498038,c1ccc(Cn2cc(CN(Cc3cn(Cc4ccccc4)nn3)Cc3cn(Cc4ccccc4)nn3)nn2)cc1,553.25471,[M+Na]+,20.0,val,c1ccc(Cn2cc(CN(Cc3cn(Cc4ccccc4)nn3)Cc3cn(Cc4ccccc4)nn3)nn2)cc1 +498039,c1ccc(Cn2cc(CN(Cc3cn(Cc4ccccc4)nn3)Cc3cn(Cc4ccccc4)nn3)nn2)cc1,553.25471,[M+Na]+,20.0,val,c1ccc(Cn2cc(CN(Cc3cn(Cc4ccccc4)nn3)Cc3cn(Cc4ccccc4)nn3)nn2)cc1 +498040,c1ccc(Cn2cc(CN(Cc3cn(Cc4ccccc4)nn3)Cc3cn(Cc4ccccc4)nn3)nn2)cc1,553.25471,[M+Na]+,60.0,val,c1ccc(Cn2cc(CN(Cc3cn(Cc4ccccc4)nn3)Cc3cn(Cc4ccccc4)nn3)nn2)cc1 +498041,c1ccc(Cn2cc(CN(Cc3cn(Cc4ccccc4)nn3)Cc3cn(Cc4ccccc4)nn3)nn2)cc1,553.25471,[M+Na]+,60.0,val,c1ccc(Cn2cc(CN(Cc3cn(Cc4ccccc4)nn3)Cc3cn(Cc4ccccc4)nn3)nn2)cc1 +498042,CN(C(=O)C1C2C3C=CC(C4C(=O)N(Cc5ccccc5)C(=O)C34)C12)C1CC(c2ccccc2)C1,467.23292,[M+H]+,20.0,val,CN(C(=O)C1C2C3C=CC(C4C(=O)N(Cc5ccccc5)C(=O)C34)C12)C1CC(c2ccccc2)C1 +498043,CN(C(=O)C1C2C3C=CC(C4C(=O)N(Cc5ccccc5)C(=O)C34)C12)C1CC(c2ccccc2)C1,467.23292,[M+H]+,20.0,val,CN(C(=O)C1C2C3C=CC(C4C(=O)N(Cc5ccccc5)C(=O)C34)C12)C1CC(c2ccccc2)C1 +498044,CN(C(=O)C1C2C3C=CC(C4C(=O)N(Cc5ccccc5)C(=O)C34)C12)C1CC(c2ccccc2)C1,467.23292,[M+H]+,60.0,val,CN(C(=O)C1C2C3C=CC(C4C(=O)N(Cc5ccccc5)C(=O)C34)C12)C1CC(c2ccccc2)C1 +498045,CN(C(=O)C1C2C3C=CC(C4C(=O)N(Cc5ccccc5)C(=O)C34)C12)C1CC(c2ccccc2)C1,467.23292,[M+H]+,30.0,val,CN(C(=O)C1C2C3C=CC(C4C(=O)N(Cc5ccccc5)C(=O)C34)C12)C1CC(c2ccccc2)C1 +498046,CN(C(=O)C1C2C3C=CC(C4C(=O)N(Cc5ccccc5)C(=O)C34)C12)C1CC(c2ccccc2)C1,467.23292,[M+H]+,20.0,val,CN(C(=O)C1C2C3C=CC(C4C(=O)N(Cc5ccccc5)C(=O)C34)C12)C1CC(c2ccccc2)C1 +498047,CN(C(=O)C1C2C3C=CC(C4C(=O)N(Cc5ccccc5)C(=O)C34)C12)C1CC(c2ccccc2)C1,467.23292,[M+H]+,60.0,val,CN(C(=O)C1C2C3C=CC(C4C(=O)N(Cc5ccccc5)C(=O)C34)C12)C1CC(c2ccccc2)C1 +498048,CN(C(=O)C1C2C3C=CC(C4C(=O)N(Cc5ccccc5)C(=O)C34)C12)C1CC(c2ccccc2)C1,467.23292,[M+H]+,30.0,val,CN(C(=O)C1C2C3C=CC(C4C(=O)N(Cc5ccccc5)C(=O)C34)C12)C1CC(c2ccccc2)C1 +498049,CN(C(=O)C1C2C3C=CC(C4C(=O)N(Cc5ccccc5)C(=O)C34)C12)C1CC(c2ccccc2)C1,467.23292,[M+H]+,20.0,val,CN(C(=O)C1C2C3C=CC(C4C(=O)N(Cc5ccccc5)C(=O)C34)C12)C1CC(c2ccccc2)C1 +498050,CC1C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3O)C12,599.17701,[M-H]-,20.0,val,CC1C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3O)C12 +498051,CC1C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3O)C12,599.17701,[M-H]-,20.0,val,CC1C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3O)C12 +498052,CC1C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3O)C12,599.17701,[M-H]-,60.0,val,CC1C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3O)C12 +498053,CC1C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3O)C12,599.17701,[M-H]-,30.0,val,CC1C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3O)C12 +498054,CC1C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3O)C12,599.17701,[M-H]-,20.0,val,CC1C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3O)C12 +498055,CC1C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3O)C12,645.18249,[M+FA]-,20.0,val,CC1C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3O)C12 +498056,CC1C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3O)C12,645.18249,[M+FA]-,20.0,val,CC1C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3O)C12 +498057,CC1C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3O)C12,645.18249,[M+FA]-,60.0,val,CC1C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3O)C12 +498058,CC1C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3O)C12,645.18249,[M+FA]-,15.0,val,CC1C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3O)C12 +498059,CC1C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3O)C12,645.18249,[M+FA]-,20.0,val,CC1C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3O)C12 +498060,CC1C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3O)C12,601.19157,[M+H]+,20.0,val,CC1C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3O)C12 +498061,CC1C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3O)C12,601.19157,[M+H]+,20.0,val,CC1C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3O)C12 +498062,CC1C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3O)C12,601.19157,[M+H]+,60.0,val,CC1C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3O)C12 +498063,CC1C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3O)C12,601.19157,[M+H]+,15.0,val,CC1C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3O)C12 +498064,CC1C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3O)C12,601.19157,[M+H]+,20.0,val,CC1C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3O)C12 +498065,CC1C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3O)C12,601.19157,[M+H]+,60.0,val,CC1C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3O)C12 +498066,CC1C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3O)C12,601.19157,[M+H]+,15.0,val,CC1C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3O)C12 +498067,CC1C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3O)C12,601.19157,[M+H]+,20.0,val,CC1C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3O)C12 +498068,CC1C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3O)C12,618.21811,[M+NH4]+,30.0,val,CC1C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3O)C12 +498069,CC1C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3O)C12,618.21811,[M+NH4]+,30.0,val,CC1C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3O)C12 +498070,CC1C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3O)C12,618.21811,[M+NH4]+,20.0,val,CC1C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3O)C12 +498071,CC1C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3O)C12,618.21811,[M+NH4]+,60.0,val,CC1C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3O)C12 +498072,CC1C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3O)C12,618.21811,[M+NH4]+,30.0,val,CC1C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3O)C12 +498073,C[C@@]12C[C@@]3(O)O[C@@H](O1)[C@]1(COC(=O)c4ccc(O)cc4)[C@H]3C[C@@]12O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@H]1O,599.17701,[M-H]-,20.0,val,C[C@@]12C[C@@]3(O)O[C@@H](O1)[C@]1(COC(=O)c4ccc(O)cc4)[C@H]3C[C@@]12O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@H]1O +498074,C[C@@]12C[C@@]3(O)O[C@@H](O1)[C@]1(COC(=O)c4ccc(O)cc4)[C@H]3C[C@@]12O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@H]1O,599.17701,[M-H]-,20.0,val,C[C@@]12C[C@@]3(O)O[C@@H](O1)[C@]1(COC(=O)c4ccc(O)cc4)[C@H]3C[C@@]12O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@H]1O +498075,C[C@@]12C[C@@]3(O)O[C@@H](O1)[C@]1(COC(=O)c4ccc(O)cc4)[C@H]3C[C@@]12O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@H]1O,599.17701,[M-H]-,60.0,val,C[C@@]12C[C@@]3(O)O[C@@H](O1)[C@]1(COC(=O)c4ccc(O)cc4)[C@H]3C[C@@]12O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@H]1O +498076,C[C@@]12C[C@@]3(O)O[C@@H](O1)[C@]1(COC(=O)c4ccc(O)cc4)[C@H]3C[C@@]12O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@H]1O,599.17701,[M-H]-,20.0,val,C[C@@]12C[C@@]3(O)O[C@@H](O1)[C@]1(COC(=O)c4ccc(O)cc4)[C@H]3C[C@@]12O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@H]1O +498077,C[C@@]12C[C@@]3(O)O[C@@H](O1)[C@]1(COC(=O)c4ccc(O)cc4)[C@H]3C[C@@]12O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@H]1O,599.17701,[M-H]-,45.0,val,C[C@@]12C[C@@]3(O)O[C@@H](O1)[C@]1(COC(=O)c4ccc(O)cc4)[C@H]3C[C@@]12O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@H]1O +498078,C[C@@]12C[C@@]3(O)O[C@@H](O1)[C@]1(COC(=O)c4ccc(O)cc4)[C@H]3C[C@@]12O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@H]1O,599.17701,[M-H]-,60.0,val,C[C@@]12C[C@@]3(O)O[C@@H](O1)[C@]1(COC(=O)c4ccc(O)cc4)[C@H]3C[C@@]12O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@H]1O +498079,C[C@@]12C[C@@]3(O)O[C@@H](O1)[C@]1(COC(=O)c4ccc(O)cc4)[C@H]3C[C@@]12O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@H]1O,599.17701,[M-H]-,20.0,val,C[C@@]12C[C@@]3(O)O[C@@H](O1)[C@]1(COC(=O)c4ccc(O)cc4)[C@H]3C[C@@]12O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@H]1O +498080,C[C@@]12C[C@@]3(O)O[C@@H](O1)[C@]1(COC(=O)c4ccc(O)cc4)[C@H]3C[C@@]12O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@H]1O,635.15369,[M+Cl]-,20.0,val,C[C@@]12C[C@@]3(O)O[C@@H](O1)[C@]1(COC(=O)c4ccc(O)cc4)[C@H]3C[C@@]12O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@H]1O +498081,C[C@@]12C[C@@]3(O)O[C@@H](O1)[C@]1(COC(=O)c4ccc(O)cc4)[C@H]3C[C@@]12O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@H]1O,635.15369,[M+Cl]-,20.0,val,C[C@@]12C[C@@]3(O)O[C@@H](O1)[C@]1(COC(=O)c4ccc(O)cc4)[C@H]3C[C@@]12O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@H]1O +498082,C[C@@]12C[C@@]3(O)O[C@@H](O1)[C@]1(COC(=O)c4ccc(O)cc4)[C@H]3C[C@@]12O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@H]1O,635.15369,[M+Cl]-,60.0,val,C[C@@]12C[C@@]3(O)O[C@@H](O1)[C@]1(COC(=O)c4ccc(O)cc4)[C@H]3C[C@@]12O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@H]1O +498083,C[C@@]12C[C@@]3(O)O[C@@H](O1)[C@]1(COC(=O)c4ccc(O)cc4)[C@H]3C[C@@]12O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@H]1O,635.15369,[M+Cl]-,20.0,val,C[C@@]12C[C@@]3(O)O[C@@H](O1)[C@]1(COC(=O)c4ccc(O)cc4)[C@H]3C[C@@]12O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@H]1O +498084,C[C@@]12C[C@@]3(O)O[C@@H](O1)[C@]1(COC(=O)c4ccc(O)cc4)[C@H]3C[C@@]12O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@H]1O,645.18249,[M+FA]-,20.0,val,C[C@@]12C[C@@]3(O)O[C@@H](O1)[C@]1(COC(=O)c4ccc(O)cc4)[C@H]3C[C@@]12O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@H]1O +498085,C[C@@]12C[C@@]3(O)O[C@@H](O1)[C@]1(COC(=O)c4ccc(O)cc4)[C@H]3C[C@@]12O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@H]1O,645.18249,[M+FA]-,20.0,val,C[C@@]12C[C@@]3(O)O[C@@H](O1)[C@]1(COC(=O)c4ccc(O)cc4)[C@H]3C[C@@]12O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@H]1O +498086,C[C@@]12C[C@@]3(O)O[C@@H](O1)[C@]1(COC(=O)c4ccc(O)cc4)[C@H]3C[C@@]12O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@H]1O,645.18249,[M+FA]-,60.0,val,C[C@@]12C[C@@]3(O)O[C@@H](O1)[C@]1(COC(=O)c4ccc(O)cc4)[C@H]3C[C@@]12O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@H]1O +498087,C[C@@]12C[C@@]3(O)O[C@@H](O1)[C@]1(COC(=O)c4ccc(O)cc4)[C@H]3C[C@@]12O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@H]1O,645.18249,[M+FA]-,15.0,val,C[C@@]12C[C@@]3(O)O[C@@H](O1)[C@]1(COC(=O)c4ccc(O)cc4)[C@H]3C[C@@]12O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@H]1O +498088,C[C@@]12C[C@@]3(O)O[C@@H](O1)[C@]1(COC(=O)c4ccc(O)cc4)[C@H]3C[C@@]12O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@H]1O,645.18249,[M+FA]-,20.0,val,C[C@@]12C[C@@]3(O)O[C@@H](O1)[C@]1(COC(=O)c4ccc(O)cc4)[C@H]3C[C@@]12O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@H]1O +498089,C[C@@]12C[C@@]3(O)O[C@@H](O1)[C@]1(COC(=O)c4ccccc4)[C@H]3C[C@@]12O[C@@H]1O[C@H](COC(=O)c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O,599.17701,[M-H]-,20.0,val,C[C@@]12C[C@@]3(O)O[C@@H](O1)[C@]1(COC(=O)c4ccccc4)[C@H]3C[C@@]12O[C@@H]1O[C@H](COC(=O)c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O +498090,C[C@@]12C[C@@]3(O)O[C@@H](O1)[C@]1(COC(=O)c4ccccc4)[C@H]3C[C@@]12O[C@@H]1O[C@H](COC(=O)c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O,599.17701,[M-H]-,20.0,val,C[C@@]12C[C@@]3(O)O[C@@H](O1)[C@]1(COC(=O)c4ccccc4)[C@H]3C[C@@]12O[C@@H]1O[C@H](COC(=O)c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O +498091,C[C@@]12C[C@@]3(O)O[C@@H](O1)[C@]1(COC(=O)c4ccccc4)[C@H]3C[C@@]12O[C@@H]1O[C@H](COC(=O)c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O,599.17701,[M-H]-,60.0,val,C[C@@]12C[C@@]3(O)O[C@@H](O1)[C@]1(COC(=O)c4ccccc4)[C@H]3C[C@@]12O[C@@H]1O[C@H](COC(=O)c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O +498092,C[C@@]12C[C@@]3(O)O[C@@H](O1)[C@]1(COC(=O)c4ccccc4)[C@H]3C[C@@]12O[C@@H]1O[C@H](COC(=O)c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O,599.17701,[M-H]-,30.0,val,C[C@@]12C[C@@]3(O)O[C@@H](O1)[C@]1(COC(=O)c4ccccc4)[C@H]3C[C@@]12O[C@@H]1O[C@H](COC(=O)c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O +498093,C[C@@]12C[C@@]3(O)O[C@@H](O1)[C@]1(COC(=O)c4ccccc4)[C@H]3C[C@@]12O[C@@H]1O[C@H](COC(=O)c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O,599.17701,[M-H]-,20.0,val,C[C@@]12C[C@@]3(O)O[C@@H](O1)[C@]1(COC(=O)c4ccccc4)[C@H]3C[C@@]12O[C@@H]1O[C@H](COC(=O)c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O +498094,C[C@@]12C[C@@]3(O)O[C@@H](O1)[C@]1(COC(=O)c4ccccc4)[C@H]3C[C@@]12O[C@@H]1O[C@H](COC(=O)c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O,599.17701,[M-H]-,60.0,val,C[C@@]12C[C@@]3(O)O[C@@H](O1)[C@]1(COC(=O)c4ccccc4)[C@H]3C[C@@]12O[C@@H]1O[C@H](COC(=O)c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O +498095,C[C@@]12C[C@@]3(O)O[C@@H](O1)[C@]1(COC(=O)c4ccccc4)[C@H]3C[C@@]12O[C@@H]1O[C@H](COC(=O)c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O,599.17701,[M-H]-,30.0,val,C[C@@]12C[C@@]3(O)O[C@@H](O1)[C@]1(COC(=O)c4ccccc4)[C@H]3C[C@@]12O[C@@H]1O[C@H](COC(=O)c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O +498096,C[C@@]12C[C@@]3(O)O[C@@H](O1)[C@]1(COC(=O)c4ccccc4)[C@H]3C[C@@]12O[C@@H]1O[C@H](COC(=O)c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O,599.17701,[M-H]-,20.0,val,C[C@@]12C[C@@]3(O)O[C@@H](O1)[C@]1(COC(=O)c4ccccc4)[C@H]3C[C@@]12O[C@@H]1O[C@H](COC(=O)c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O +498097,C[C@@]12C[C@@]3(O)O[C@@H](O1)[C@]1(COC(=O)c4ccccc4)[C@H]3C[C@@]12O[C@@H]1O[C@H](COC(=O)c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O,635.15369,[M+Cl]-,20.0,val,C[C@@]12C[C@@]3(O)O[C@@H](O1)[C@]1(COC(=O)c4ccccc4)[C@H]3C[C@@]12O[C@@H]1O[C@H](COC(=O)c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O +498098,C[C@@]12C[C@@]3(O)O[C@@H](O1)[C@]1(COC(=O)c4ccccc4)[C@H]3C[C@@]12O[C@@H]1O[C@H](COC(=O)c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O,635.15369,[M+Cl]-,20.0,val,C[C@@]12C[C@@]3(O)O[C@@H](O1)[C@]1(COC(=O)c4ccccc4)[C@H]3C[C@@]12O[C@@H]1O[C@H](COC(=O)c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O +498099,C[C@@]12C[C@@]3(O)O[C@@H](O1)[C@]1(COC(=O)c4ccccc4)[C@H]3C[C@@]12O[C@@H]1O[C@H](COC(=O)c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O,635.15369,[M+Cl]-,60.0,val,C[C@@]12C[C@@]3(O)O[C@@H](O1)[C@]1(COC(=O)c4ccccc4)[C@H]3C[C@@]12O[C@@H]1O[C@H](COC(=O)c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O +498100,C[C@@]12C[C@@]3(O)O[C@@H](O1)[C@]1(COC(=O)c4ccccc4)[C@H]3C[C@@]12O[C@@H]1O[C@H](COC(=O)c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O,645.18249,[M+FA]-,20.0,val,C[C@@]12C[C@@]3(O)O[C@@H](O1)[C@]1(COC(=O)c4ccccc4)[C@H]3C[C@@]12O[C@@H]1O[C@H](COC(=O)c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O +498101,C[C@@]12C[C@@]3(O)O[C@@H](O1)[C@]1(COC(=O)c4ccccc4)[C@H]3C[C@@]12O[C@@H]1O[C@H](COC(=O)c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O,645.18249,[M+FA]-,20.0,val,C[C@@]12C[C@@]3(O)O[C@@H](O1)[C@]1(COC(=O)c4ccccc4)[C@H]3C[C@@]12O[C@@H]1O[C@H](COC(=O)c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O +498102,C[C@@]12C[C@@]3(O)O[C@@H](O1)[C@]1(COC(=O)c4ccccc4)[C@H]3C[C@@]12O[C@@H]1O[C@H](COC(=O)c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O,645.18249,[M+FA]-,60.0,val,C[C@@]12C[C@@]3(O)O[C@@H](O1)[C@]1(COC(=O)c4ccccc4)[C@H]3C[C@@]12O[C@@H]1O[C@H](COC(=O)c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O +498103,C[C@@]12C[C@@]3(O)O[C@@H](O1)[C@]1(COC(=O)c4ccccc4)[C@H]3C[C@@]12O[C@@H]1O[C@H](COC(=O)c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O,645.18249,[M+FA]-,20.0,val,C[C@@]12C[C@@]3(O)O[C@@H](O1)[C@]1(COC(=O)c4ccccc4)[C@H]3C[C@@]12O[C@@H]1O[C@H](COC(=O)c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O +498104,C[C@@]12C[C@@]3(O)O[C@@H](O1)[C@]1(COC(=O)c4ccc(O)cc4)[C@H]3C[C@@]12O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@H]1O,583.18101,[M+H-H2O]+,20.0,val,C[C@@]12C[C@@]3(O)O[C@@H](O1)[C@]1(COC(=O)c4ccc(O)cc4)[C@H]3C[C@@]12O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@H]1O +498105,C[C@@]12C[C@@]3(O)O[C@@H](O1)[C@]1(COC(=O)c4ccc(O)cc4)[C@H]3C[C@@]12O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@H]1O,583.18101,[M+H-H2O]+,20.0,val,C[C@@]12C[C@@]3(O)O[C@@H](O1)[C@]1(COC(=O)c4ccc(O)cc4)[C@H]3C[C@@]12O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@H]1O +498106,C[C@@]12C[C@@]3(O)O[C@@H](O1)[C@]1(COC(=O)c4ccc(O)cc4)[C@H]3C[C@@]12O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@H]1O,583.18101,[M+H-H2O]+,60.0,val,C[C@@]12C[C@@]3(O)O[C@@H](O1)[C@]1(COC(=O)c4ccc(O)cc4)[C@H]3C[C@@]12O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@H]1O +498107,C[C@@]12C[C@@]3(O)O[C@@H](O1)[C@]1(COC(=O)c4ccc(O)cc4)[C@H]3C[C@@]12O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@H]1O,583.18101,[M+H-H2O]+,15.0,val,C[C@@]12C[C@@]3(O)O[C@@H](O1)[C@]1(COC(=O)c4ccc(O)cc4)[C@H]3C[C@@]12O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@H]1O +498108,C[C@@]12C[C@@]3(O)O[C@@H](O1)[C@]1(COC(=O)c4ccc(O)cc4)[C@H]3C[C@@]12O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@H]1O,583.18101,[M+H-H2O]+,20.0,val,C[C@@]12C[C@@]3(O)O[C@@H](O1)[C@]1(COC(=O)c4ccc(O)cc4)[C@H]3C[C@@]12O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@H]1O +498109,C[C@@]12C[C@@]3(O)O[C@@H](O1)[C@]1(COC(=O)c4ccc(O)cc4)[C@H]3C[C@@]12O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@H]1O,618.21811,[M+NH4]+,20.0,val,C[C@@]12C[C@@]3(O)O[C@@H](O1)[C@]1(COC(=O)c4ccc(O)cc4)[C@H]3C[C@@]12O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@H]1O +498110,C[C@@]12C[C@@]3(O)O[C@@H](O1)[C@]1(COC(=O)c4ccc(O)cc4)[C@H]3C[C@@]12O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@H]1O,618.21811,[M+NH4]+,20.0,val,C[C@@]12C[C@@]3(O)O[C@@H](O1)[C@]1(COC(=O)c4ccc(O)cc4)[C@H]3C[C@@]12O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@H]1O +498111,C[C@@]12C[C@@]3(O)O[C@@H](O1)[C@]1(COC(=O)c4ccc(O)cc4)[C@H]3C[C@@]12O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@H]1O,618.21811,[M+NH4]+,60.0,val,C[C@@]12C[C@@]3(O)O[C@@H](O1)[C@]1(COC(=O)c4ccc(O)cc4)[C@H]3C[C@@]12O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@H]1O +498112,C[C@@]12C[C@@]3(O)O[C@@H](O1)[C@]1(COC(=O)c4ccc(O)cc4)[C@H]3C[C@@]12O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@H]1O,618.21811,[M+NH4]+,15.0,val,C[C@@]12C[C@@]3(O)O[C@@H](O1)[C@]1(COC(=O)c4ccc(O)cc4)[C@H]3C[C@@]12O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@H]1O +498113,C[C@@]12C[C@@]3(O)O[C@@H](O1)[C@]1(COC(=O)c4ccc(O)cc4)[C@H]3C[C@@]12O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@H]1O,618.21811,[M+NH4]+,20.0,val,C[C@@]12C[C@@]3(O)O[C@@H](O1)[C@]1(COC(=O)c4ccc(O)cc4)[C@H]3C[C@@]12O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@H]1O +498114,C[C@@]12C[C@@]3(O)O[C@@H](O1)[C@]1(COC(=O)c4ccccc4)[C@H]3C[C@@]12O[C@@H]1O[C@H](COC(=O)c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O,583.18101,[M+H-H2O]+,20.0,val,C[C@@]12C[C@@]3(O)O[C@@H](O1)[C@]1(COC(=O)c4ccccc4)[C@H]3C[C@@]12O[C@@H]1O[C@H](COC(=O)c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O +498115,C[C@@]12C[C@@]3(O)O[C@@H](O1)[C@]1(COC(=O)c4ccccc4)[C@H]3C[C@@]12O[C@@H]1O[C@H](COC(=O)c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O,583.18101,[M+H-H2O]+,20.0,val,C[C@@]12C[C@@]3(O)O[C@@H](O1)[C@]1(COC(=O)c4ccccc4)[C@H]3C[C@@]12O[C@@H]1O[C@H](COC(=O)c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O +498116,C[C@@]12C[C@@]3(O)O[C@@H](O1)[C@]1(COC(=O)c4ccccc4)[C@H]3C[C@@]12O[C@@H]1O[C@H](COC(=O)c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O,583.18101,[M+H-H2O]+,60.0,val,C[C@@]12C[C@@]3(O)O[C@@H](O1)[C@]1(COC(=O)c4ccccc4)[C@H]3C[C@@]12O[C@@H]1O[C@H](COC(=O)c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O +498117,C[C@@]12C[C@@]3(O)O[C@@H](O1)[C@]1(COC(=O)c4ccccc4)[C@H]3C[C@@]12O[C@@H]1O[C@H](COC(=O)c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O,583.18101,[M+H-H2O]+,30.0,val,C[C@@]12C[C@@]3(O)O[C@@H](O1)[C@]1(COC(=O)c4ccccc4)[C@H]3C[C@@]12O[C@@H]1O[C@H](COC(=O)c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O +498118,C[C@@]12C[C@@]3(O)O[C@@H](O1)[C@]1(COC(=O)c4ccccc4)[C@H]3C[C@@]12O[C@@H]1O[C@H](COC(=O)c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O,583.18101,[M+H-H2O]+,20.0,val,C[C@@]12C[C@@]3(O)O[C@@H](O1)[C@]1(COC(=O)c4ccccc4)[C@H]3C[C@@]12O[C@@H]1O[C@H](COC(=O)c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O +498119,Cc1ccc(C(=O)N(CCCN)[C@@H](c2nc3c(ccc(Cl)c3)c(=O)n2Cc2ccccc2)C(C)C)cc1,517.23648,[M+H]+,20.0,val,Cc1ccc(C(=O)N(CCCN)[C@@H](c2nc3cc(Cl)ccc3c(=O)n2Cc2ccccc2)C(C)C)cc1 +498120,Cc1ccc(C(=O)N(CCCN)[C@@H](c2nc3c(ccc(Cl)c3)c(=O)n2Cc2ccccc2)C(C)C)cc1,517.23648,[M+H]+,20.0,val,Cc1ccc(C(=O)N(CCCN)[C@@H](c2nc3cc(Cl)ccc3c(=O)n2Cc2ccccc2)C(C)C)cc1 +498121,Cc1ccc(C(=O)N(CCCN)[C@@H](c2nc3c(ccc(Cl)c3)c(=O)n2Cc2ccccc2)C(C)C)cc1,517.23648,[M+H]+,60.0,val,Cc1ccc(C(=O)N(CCCN)[C@@H](c2nc3cc(Cl)ccc3c(=O)n2Cc2ccccc2)C(C)C)cc1 +498122,Cc1ccc(C(=O)N(CCCN)[C@@H](c2nc3c(ccc(Cl)c3)c(=O)n2Cc2ccccc2)C(C)C)cc1,517.23648,[M+H]+,30.0,val,Cc1ccc(C(=O)N(CCCN)[C@@H](c2nc3cc(Cl)ccc3c(=O)n2Cc2ccccc2)C(C)C)cc1 +498123,Cc1ccc(C(=O)N(CCCN)[C@@H](c2nc3c(ccc(Cl)c3)c(=O)n2Cc2ccccc2)C(C)C)cc1,517.23648,[M+H]+,20.0,val,Cc1ccc(C(=O)N(CCCN)[C@@H](c2nc3cc(Cl)ccc3c(=O)n2Cc2ccccc2)C(C)C)cc1 +498124,CC(C)=CC(=O)CCC(=O)N1CCN(Cc2cc3c(s2)c(N2CCOCC2)nc(-c2c4cn[nH]c4ccc2)n3)CC1,574.25949,[M+H]+,20.0,val,CC(C)=CC(=O)CCC(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1 +498125,CC(C)=CC(=O)CCC(=O)N1CCN(Cc2cc3c(s2)c(N2CCOCC2)nc(-c2c4cn[nH]c4ccc2)n3)CC1,574.25949,[M+H]+,20.0,val,CC(C)=CC(=O)CCC(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1 +498126,CC(C)=CC(=O)CCC(=O)N1CCN(Cc2cc3c(s2)c(N2CCOCC2)nc(-c2c4cn[nH]c4ccc2)n3)CC1,574.25949,[M+H]+,60.0,val,CC(C)=CC(=O)CCC(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1 +498127,CC(C)=CC(=O)CCC(=O)N1CCN(Cc2cc3c(s2)c(N2CCOCC2)nc(-c2c4cn[nH]c4ccc2)n3)CC1,574.25949,[M+H]+,20.0,val,CC(C)=CC(=O)CCC(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1 +498128,CC(C)=CC(=O)CCC(=O)N1CCN(Cc2cc3c(s2)c(N2CCOCC2)nc(-c2c4cn[nH]c4ccc2)n3)CC1,574.25949,[M+H]+,45.0,val,CC(C)=CC(=O)CCC(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1 +498129,CC(C)=CC(=O)CCC(=O)N1CCN(Cc2cc3c(s2)c(N2CCOCC2)nc(-c2c4cn[nH]c4ccc2)n3)CC1,574.25949,[M+H]+,60.0,val,CC(C)=CC(=O)CCC(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1 +498130,CC(C)=CC(=O)CCC(=O)N1CCN(Cc2cc3c(s2)c(N2CCOCC2)nc(-c2c4cn[nH]c4ccc2)n3)CC1,574.25949,[M+H]+,20.0,val,CC(C)=CC(=O)CCC(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1 +498131,CC(C)=CC(=O)CCC(=O)N1CCN(Cc2cc3c(s2)c(N2CCOCC2)nc(-c2c4cn[nH]c4ccc2)n3)CC1,574.25949,[M+H]+,45.0,val,CC(C)=CC(=O)CCC(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1 +498132,COc1c(NC(=O)C(=O)c2ccc(OCCN3CCOCC3)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O,582.22795,[M-H]-,20.0,val,COc1c(NC(=O)C(=O)c2ccc(OCCN3CCOCC3)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O +498133,COc1c(NC(=O)C(=O)c2ccc(OCCN3CCOCC3)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O,582.22795,[M-H]-,20.0,val,COc1c(NC(=O)C(=O)c2ccc(OCCN3CCOCC3)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O +498134,COc1c(NC(=O)C(=O)c2ccc(OCCN3CCOCC3)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O,582.22795,[M-H]-,60.0,val,COc1c(NC(=O)C(=O)c2ccc(OCCN3CCOCC3)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O +498135,COc1c(NC(=O)C(=O)c2ccc(OCCN3CCOCC3)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O,582.22795,[M-H]-,20.0,val,COc1c(NC(=O)C(=O)c2ccc(OCCN3CCOCC3)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O +498136,COc1c(NC(=O)C(=O)c2ccc(OCCN3CCOCC3)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O,582.22795,[M-H]-,45.0,val,COc1c(NC(=O)C(=O)c2ccc(OCCN3CCOCC3)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O +498137,COc1c(NC(=O)C(=O)c2ccc(OCCN3CCOCC3)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O,582.22795,[M-H]-,60.0,val,COc1c(NC(=O)C(=O)c2ccc(OCCN3CCOCC3)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O +498138,COc1c(NC(=O)C(=O)c2ccc(OCCN3CCOCC3)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O,582.22795,[M-H]-,20.0,val,COc1c(NC(=O)C(=O)c2ccc(OCCN3CCOCC3)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O +498139,COc1c(NC(=O)C(=O)c2ccc(OCCN3CCOCC3)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O,582.22795,[M-H]-,45.0,val,COc1c(NC(=O)C(=O)c2ccc(OCCN3CCOCC3)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O +498140,COc1c(NC(=O)C(=O)c2ccc(OCCN3CCOCC3)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O,584.2425,[M+H]+,20.0,val,COc1c(NC(=O)C(=O)c2ccc(OCCN3CCOCC3)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O +498141,COc1c(NC(=O)C(=O)c2ccc(OCCN3CCOCC3)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O,584.2425,[M+H]+,20.0,val,COc1c(NC(=O)C(=O)c2ccc(OCCN3CCOCC3)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O +498142,COc1c(NC(=O)C(=O)c2ccc(OCCN3CCOCC3)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O,584.2425,[M+H]+,60.0,val,COc1c(NC(=O)C(=O)c2ccc(OCCN3CCOCC3)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O +498143,COc1c(NC(=O)C(=O)c2ccc(OCCN3CCOCC3)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O,584.2425,[M+H]+,30.0,val,COc1c(NC(=O)C(=O)c2ccc(OCCN3CCOCC3)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O +498144,COc1c(NC(=O)C(=O)c2ccc(OCCN3CCOCC3)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O,584.2425,[M+H]+,20.0,val,COc1c(NC(=O)C(=O)c2ccc(OCCN3CCOCC3)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O +498145,COc1c(NC(=O)C(=O)c2ccc(OCCN3CCOCC3)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O,584.2425,[M+H]+,60.0,val,COc1c(NC(=O)C(=O)c2ccc(OCCN3CCOCC3)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O +498146,COc1c(NC(=O)C(=O)c2ccc(OCCN3CCOCC3)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O,584.2425,[M+H]+,30.0,val,COc1c(NC(=O)C(=O)c2ccc(OCCN3CCOCC3)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O +498147,COc1c(NC(=O)C(=O)c2ccc(OCCN3CCOCC3)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O,584.2425,[M+H]+,20.0,val,COc1c(NC(=O)C(=O)c2ccc(OCCN3CCOCC3)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O +498148,CC(=O)O[C@@H]1C[C@H](O)[C@@]23CO[C@H](O)[C@]1(C)C2C[C@@H](O)[C@]1(C)C3C(=O)[C@H](OC(C)=O)[C@@]2(C)[C@H](c3cocc3)C[C@H]3O[C@]321,619.23961,[M+FA]-,20.0,val,CC(=O)O[C@@H]1C[C@H](O)[C@@]23CO[C@H](O)[C@]1(C)C2C[C@@H](O)[C@]1(C)C3C(=O)[C@H](OC(C)=O)[C@@]2(C)[C@H](c3ccoc3)C[C@H]3O[C@]321 +498149,CC(=O)O[C@@H]1C[C@H](O)[C@@]23CO[C@H](O)[C@]1(C)C2C[C@@H](O)[C@]1(C)C3C(=O)[C@H](OC(C)=O)[C@@]2(C)[C@H](c3cocc3)C[C@H]3O[C@]321,619.23961,[M+FA]-,20.0,val,CC(=O)O[C@@H]1C[C@H](O)[C@@]23CO[C@H](O)[C@]1(C)C2C[C@@H](O)[C@]1(C)C3C(=O)[C@H](OC(C)=O)[C@@]2(C)[C@H](c3ccoc3)C[C@H]3O[C@]321 +498150,CC(=O)O[C@@H]1C[C@H](O)[C@@]23CO[C@H](O)[C@]1(C)C2C[C@@H](O)[C@]1(C)C3C(=O)[C@H](OC(C)=O)[C@@]2(C)[C@H](c3cocc3)C[C@H]3O[C@]321,619.23961,[M+FA]-,60.0,val,CC(=O)O[C@@H]1C[C@H](O)[C@@]23CO[C@H](O)[C@]1(C)C2C[C@@H](O)[C@]1(C)C3C(=O)[C@H](OC(C)=O)[C@@]2(C)[C@H](c3ccoc3)C[C@H]3O[C@]321 +498151,CC(=O)O[C@@H]1C[C@H](O)[C@@]23CO[C@H](O)[C@]1(C)C2C[C@@H](O)[C@]1(C)C3C(=O)[C@H](OC(C)=O)[C@@]2(C)[C@H](c3cocc3)C[C@H]3O[C@]321,619.23961,[M+FA]-,15.0,val,CC(=O)O[C@@H]1C[C@H](O)[C@@]23CO[C@H](O)[C@]1(C)C2C[C@@H](O)[C@]1(C)C3C(=O)[C@H](OC(C)=O)[C@@]2(C)[C@H](c3ccoc3)C[C@H]3O[C@]321 +498152,CC(=O)O[C@@H]1C[C@H](O)[C@@]23CO[C@H](O)[C@]1(C)C2C[C@@H](O)[C@]1(C)C3C(=O)[C@H](OC(C)=O)[C@@]2(C)[C@H](c3cocc3)C[C@H]3O[C@]321,619.23961,[M+FA]-,20.0,val,CC(=O)O[C@@H]1C[C@H](O)[C@@]23CO[C@H](O)[C@]1(C)C2C[C@@H](O)[C@]1(C)C3C(=O)[C@H](OC(C)=O)[C@@]2(C)[C@H](c3ccoc3)C[C@H]3O[C@]321 +498153,CCC(=O)O[C@H]1C(C)(C)[C@H]([C@@H](O)C(=O)OC)[C@]2(C)C(=O)[C@@]1(O)[C@H]1O[C@]13C1CC(=O)O[C@@H](c4cocc4)[C@]1(C)CCC32,592.27523,[M+NH4]+,20.0,val,CCC(=O)O[C@H]1C(C)(C)[C@H]([C@@H](O)C(=O)OC)[C@]2(C)C(=O)[C@@]1(O)[C@H]1O[C@]13C1CC(=O)O[C@@H](c4ccoc4)[C@]1(C)CCC32 +498154,CCC(=O)O[C@H]1C(C)(C)[C@H]([C@@H](O)C(=O)OC)[C@]2(C)C(=O)[C@@]1(O)[C@H]1O[C@]13C1CC(=O)O[C@@H](c4cocc4)[C@]1(C)CCC32,592.27523,[M+NH4]+,20.0,val,CCC(=O)O[C@H]1C(C)(C)[C@H]([C@@H](O)C(=O)OC)[C@]2(C)C(=O)[C@@]1(O)[C@H]1O[C@]13C1CC(=O)O[C@@H](c4ccoc4)[C@]1(C)CCC32 +498155,CCC(=O)O[C@H]1C(C)(C)[C@H]([C@@H](O)C(=O)OC)[C@]2(C)C(=O)[C@@]1(O)[C@H]1O[C@]13C1CC(=O)O[C@@H](c4cocc4)[C@]1(C)CCC32,592.27523,[M+NH4]+,60.0,val,CCC(=O)O[C@H]1C(C)(C)[C@H]([C@@H](O)C(=O)OC)[C@]2(C)C(=O)[C@@]1(O)[C@H]1O[C@]13C1CC(=O)O[C@@H](c4ccoc4)[C@]1(C)CCC32 +498156,CCC(=O)O[C@H]1C(C)(C)[C@H]([C@@H](O)C(=O)OC)[C@]2(C)C(=O)[C@@]1(O)[C@H]1O[C@]13C1CC(=O)O[C@@H](c4cocc4)[C@]1(C)CCC32,592.27523,[M+NH4]+,15.0,val,CCC(=O)O[C@H]1C(C)(C)[C@H]([C@@H](O)C(=O)OC)[C@]2(C)C(=O)[C@@]1(O)[C@H]1O[C@]13C1CC(=O)O[C@@H](c4ccoc4)[C@]1(C)CCC32 +498157,CCC(=O)O[C@H]1C(C)(C)[C@H]([C@@H](O)C(=O)OC)[C@]2(C)C(=O)[C@@]1(O)[C@H]1O[C@]13C1CC(=O)O[C@@H](c4cocc4)[C@]1(C)CCC32,592.27523,[M+NH4]+,20.0,val,CCC(=O)O[C@H]1C(C)(C)[C@H]([C@@H](O)C(=O)OC)[C@]2(C)C(=O)[C@@]1(O)[C@H]1O[C@]13C1CC(=O)O[C@@H](c4ccoc4)[C@]1(C)CCC32 +498158,CCC(=O)O[C@H]1C(C)(C)[C@H]([C@@H](O)C(=O)OC)[C@]2(C)C(=O)[C@@]1(O)[C@H]1O[C@]13C1CC(=O)O[C@@H](c4cocc4)[C@]1(C)CCC32,597.23063,[M+Na]+,20.0,val,CCC(=O)O[C@H]1C(C)(C)[C@H]([C@@H](O)C(=O)OC)[C@]2(C)C(=O)[C@@]1(O)[C@H]1O[C@]13C1CC(=O)O[C@@H](c4ccoc4)[C@]1(C)CCC32 +498159,CCC(=O)O[C@H]1C(C)(C)[C@H]([C@@H](O)C(=O)OC)[C@]2(C)C(=O)[C@@]1(O)[C@H]1O[C@]13C1CC(=O)O[C@@H](c4cocc4)[C@]1(C)CCC32,597.23063,[M+Na]+,20.0,val,CCC(=O)O[C@H]1C(C)(C)[C@H]([C@@H](O)C(=O)OC)[C@]2(C)C(=O)[C@@]1(O)[C@H]1O[C@]13C1CC(=O)O[C@@H](c4ccoc4)[C@]1(C)CCC32 +498160,CCC(=O)O[C@H]1C(C)(C)[C@H]([C@@H](O)C(=O)OC)[C@]2(C)C(=O)[C@@]1(O)[C@H]1O[C@]13C1CC(=O)O[C@@H](c4cocc4)[C@]1(C)CCC32,597.23063,[M+Na]+,60.0,val,CCC(=O)O[C@H]1C(C)(C)[C@H]([C@@H](O)C(=O)OC)[C@]2(C)C(=O)[C@@]1(O)[C@H]1O[C@]13C1CC(=O)O[C@@H](c4ccoc4)[C@]1(C)CCC32 +498161,CCC(=O)O[C@H]1C(C)(C)[C@H]([C@@H](O)C(=O)OC)[C@]2(C)C(=O)[C@@]1(O)[C@H]1O[C@]13C1CC(=O)O[C@@H](c4cocc4)[C@]1(C)CCC32,597.23063,[M+Na]+,30.0,val,CCC(=O)O[C@H]1C(C)(C)[C@H]([C@@H](O)C(=O)OC)[C@]2(C)C(=O)[C@@]1(O)[C@H]1O[C@]13C1CC(=O)O[C@@H](c4ccoc4)[C@]1(C)CCC32 +498162,CCC(=O)O[C@H]1C(C)(C)[C@H]([C@@H](O)C(=O)OC)[C@]2(C)C(=O)[C@@]1(O)[C@H]1O[C@]13C1CC(=O)O[C@@H](c4cocc4)[C@]1(C)CCC32,597.23063,[M+Na]+,20.0,val,CCC(=O)O[C@H]1C(C)(C)[C@H]([C@@H](O)C(=O)OC)[C@]2(C)C(=O)[C@@]1(O)[C@H]1O[C@]13C1CC(=O)O[C@@H](c4ccoc4)[C@]1(C)CCC32 +498163,CC(=O)O[C@@H]1C[C@H](O)[C@@]23CO[C@@H](O)[C@]1(C)[C@@H]2C[C@@H](O)[C@]1(C)[C@@H]3C(=O)[C@H](OC(C)=O)[C@@]2(C)[C@H](c3ccoc3)C[C@H]3O[C@]321,573.23414,[M-H]-,20.0,val,CC(=O)O[C@@H]1C[C@H](O)[C@@]23CO[C@@H](O)[C@]1(C)[C@@H]2C[C@@H](O)[C@]1(C)[C@@H]3C(=O)[C@H](OC(C)=O)[C@@]2(C)[C@H](c3ccoc3)C[C@H]3O[C@]321 +498164,CC(=O)O[C@@H]1C[C@H](O)[C@@]23CO[C@@H](O)[C@]1(C)[C@@H]2C[C@@H](O)[C@]1(C)[C@@H]3C(=O)[C@H](OC(C)=O)[C@@]2(C)[C@H](c3ccoc3)C[C@H]3O[C@]321,573.23414,[M-H]-,30.0,val,CC(=O)O[C@@H]1C[C@H](O)[C@@]23CO[C@@H](O)[C@]1(C)[C@@H]2C[C@@H](O)[C@]1(C)[C@@H]3C(=O)[C@H](OC(C)=O)[C@@]2(C)[C@H](c3ccoc3)C[C@H]3O[C@]321 +498165,CC(=O)O[C@@H]1C[C@H](O)[C@@]23CO[C@@H](O)[C@]1(C)[C@@H]2C[C@@H](O)[C@]1(C)[C@@H]3C(=O)[C@H](OC(C)=O)[C@@]2(C)[C@H](c3ccoc3)C[C@H]3O[C@]321,619.23961,[M+FA]-,20.0,val,CC(=O)O[C@@H]1C[C@H](O)[C@@]23CO[C@@H](O)[C@]1(C)[C@@H]2C[C@@H](O)[C@]1(C)[C@@H]3C(=O)[C@H](OC(C)=O)[C@@]2(C)[C@H](c3ccoc3)C[C@H]3O[C@]321 +498166,CC(=O)O[C@@H]1C[C@H](O)[C@@]23CO[C@@H](O)[C@]1(C)[C@@H]2C[C@@H](O)[C@]1(C)[C@@H]3C(=O)[C@H](OC(C)=O)[C@@]2(C)[C@H](c3ccoc3)C[C@H]3O[C@]321,619.23961,[M+FA]-,20.0,val,CC(=O)O[C@@H]1C[C@H](O)[C@@]23CO[C@@H](O)[C@]1(C)[C@@H]2C[C@@H](O)[C@]1(C)[C@@H]3C(=O)[C@H](OC(C)=O)[C@@]2(C)[C@H](c3ccoc3)C[C@H]3O[C@]321 +498167,CC(=O)O[C@@H]1C[C@H](O)[C@@]23CO[C@@H](O)[C@]1(C)[C@@H]2C[C@@H](O)[C@]1(C)[C@@H]3C(=O)[C@H](OC(C)=O)[C@@]2(C)[C@H](c3ccoc3)C[C@H]3O[C@]321,619.23961,[M+FA]-,60.0,val,CC(=O)O[C@@H]1C[C@H](O)[C@@]23CO[C@@H](O)[C@]1(C)[C@@H]2C[C@@H](O)[C@]1(C)[C@@H]3C(=O)[C@H](OC(C)=O)[C@@]2(C)[C@H](c3ccoc3)C[C@H]3O[C@]321 +498168,CC(=O)O[C@@H]1C[C@H](O)[C@@]23CO[C@@H](O)[C@]1(C)[C@@H]2C[C@@H](O)[C@]1(C)[C@@H]3C(=O)[C@H](OC(C)=O)[C@@]2(C)[C@H](c3ccoc3)C[C@H]3O[C@]321,619.23961,[M+FA]-,15.0,val,CC(=O)O[C@@H]1C[C@H](O)[C@@]23CO[C@@H](O)[C@]1(C)[C@@H]2C[C@@H](O)[C@]1(C)[C@@H]3C(=O)[C@H](OC(C)=O)[C@@]2(C)[C@H](c3ccoc3)C[C@H]3O[C@]321 +498169,CC(=O)O[C@@H]1C[C@H](O)[C@@]23CO[C@@H](O)[C@]1(C)[C@@H]2C[C@@H](O)[C@]1(C)[C@@H]3C(=O)[C@H](OC(C)=O)[C@@]2(C)[C@H](c3ccoc3)C[C@H]3O[C@]321,619.23961,[M+FA]-,20.0,val,CC(=O)O[C@@H]1C[C@H](O)[C@@]23CO[C@@H](O)[C@]1(C)[C@@H]2C[C@@H](O)[C@]1(C)[C@@H]3C(=O)[C@H](OC(C)=O)[C@@]2(C)[C@H](c3ccoc3)C[C@H]3O[C@]321 +498170,CC(=O)O[C@@H]1C[C@H](O)[C@@]23CO[C@@H](O)[C@]1(C)[C@@H]2C[C@@H](O)[C@]1(C)[C@@H]3C(=O)[C@H](OC(C)=O)[C@@]2(C)[C@H](c3ccoc3)C[C@H]3O[C@]321,619.23961,[M+FA]-,60.0,val,CC(=O)O[C@@H]1C[C@H](O)[C@@]23CO[C@@H](O)[C@]1(C)[C@@H]2C[C@@H](O)[C@]1(C)[C@@H]3C(=O)[C@H](OC(C)=O)[C@@]2(C)[C@H](c3ccoc3)C[C@H]3O[C@]321 +498171,CC(=O)O[C@@H]1C[C@H](O)[C@@]23CO[C@@H](O)[C@]1(C)[C@@H]2C[C@@H](O)[C@]1(C)[C@@H]3C(=O)[C@H](OC(C)=O)[C@@]2(C)[C@H](c3ccoc3)C[C@H]3O[C@]321,619.23961,[M+FA]-,20.0,val,CC(=O)O[C@@H]1C[C@H](O)[C@@]23CO[C@@H](O)[C@]1(C)[C@@H]2C[C@@H](O)[C@]1(C)[C@@H]3C(=O)[C@H](OC(C)=O)[C@@]2(C)[C@H](c3ccoc3)C[C@H]3O[C@]321 +498172,CC(=O)O[C@@H]1C[C@H](O)[C@@]23CO[C@@H](O)[C@]1(C)[C@@H]2C[C@@H](O)[C@]1(C)[C@@H]3C(=O)[C@H](OC(C)=O)[C@@]2(C)[C@H](c3ccoc3)C[C@H]3O[C@]321,619.23961,[M+FA]-,15.0,val,CC(=O)O[C@@H]1C[C@H](O)[C@@]23CO[C@@H](O)[C@]1(C)[C@@H]2C[C@@H](O)[C@]1(C)[C@@H]3C(=O)[C@H](OC(C)=O)[C@@]2(C)[C@H](c3ccoc3)C[C@H]3O[C@]321 +498173,CC(=O)O[C@@H]1C[C@H](O)[C@@]23COC(O)[C@]1(C)[C@@H]2C[C@@H](O)[C@@]1(C)[C@@H]2C(=O)C[C@@H](c4ccoc4)[C@]2(C)[C@@H](OC(C)=O)C(=O)[C@@H]13,573.23414,[M-H]-,20.0,val,CC(=O)O[C@@H]1C[C@H](O)[C@@]23COC(O)[C@]1(C)[C@@H]2C[C@@H](O)[C@@]1(C)[C@@H]2C(=O)C[C@@H](c4ccoc4)[C@]2(C)[C@@H](OC(C)=O)C(=O)[C@@H]13 +498174,CC(=O)O[C@@H]1C[C@H](O)[C@@]23COC(O)[C@]1(C)[C@@H]2C[C@@H](O)[C@@]1(C)[C@@H]2C(=O)C[C@@H](c4ccoc4)[C@]2(C)[C@@H](OC(C)=O)C(=O)[C@@H]13,573.23414,[M-H]-,20.0,val,CC(=O)O[C@@H]1C[C@H](O)[C@@]23COC(O)[C@]1(C)[C@@H]2C[C@@H](O)[C@@]1(C)[C@@H]2C(=O)C[C@@H](c4ccoc4)[C@]2(C)[C@@H](OC(C)=O)C(=O)[C@@H]13 +498175,CC(=O)O[C@@H]1C[C@H](O)[C@@]23COC(O)[C@]1(C)[C@@H]2C[C@@H](O)[C@@]1(C)[C@@H]2C(=O)C[C@@H](c4ccoc4)[C@]2(C)[C@@H](OC(C)=O)C(=O)[C@@H]13,573.23414,[M-H]-,60.0,val,CC(=O)O[C@@H]1C[C@H](O)[C@@]23COC(O)[C@]1(C)[C@@H]2C[C@@H](O)[C@@]1(C)[C@@H]2C(=O)C[C@@H](c4ccoc4)[C@]2(C)[C@@H](OC(C)=O)C(=O)[C@@H]13 +498176,CC(=O)O[C@@H]1C[C@H](O)[C@@]23COC(O)[C@]1(C)[C@@H]2C[C@@H](O)[C@@]1(C)[C@@H]2C(=O)C[C@@H](c4ccoc4)[C@]2(C)[C@@H](OC(C)=O)C(=O)[C@@H]13,573.23414,[M-H]-,30.0,val,CC(=O)O[C@@H]1C[C@H](O)[C@@]23COC(O)[C@]1(C)[C@@H]2C[C@@H](O)[C@@]1(C)[C@@H]2C(=O)C[C@@H](c4ccoc4)[C@]2(C)[C@@H](OC(C)=O)C(=O)[C@@H]13 +498177,CC(=O)O[C@@H]1C[C@H](O)[C@@]23COC(O)[C@]1(C)[C@@H]2C[C@@H](O)[C@@]1(C)[C@@H]2C(=O)C[C@@H](c4ccoc4)[C@]2(C)[C@@H](OC(C)=O)C(=O)[C@@H]13,573.23414,[M-H]-,20.0,val,CC(=O)O[C@@H]1C[C@H](O)[C@@]23COC(O)[C@]1(C)[C@@H]2C[C@@H](O)[C@@]1(C)[C@@H]2C(=O)C[C@@H](c4ccoc4)[C@]2(C)[C@@H](OC(C)=O)C(=O)[C@@H]13 +498178,CC(=O)O[C@@H]1C[C@H](O)[C@@]23COC(O)[C@]1(C)[C@@H]2C[C@@H](O)[C@@]1(C)[C@@H]2C(=O)C[C@@H](c4ccoc4)[C@]2(C)[C@@H](OC(C)=O)C(=O)[C@@H]13,619.23961,[M+FA]-,20.0,val,CC(=O)O[C@@H]1C[C@H](O)[C@@]23COC(O)[C@]1(C)[C@@H]2C[C@@H](O)[C@@]1(C)[C@@H]2C(=O)C[C@@H](c4ccoc4)[C@]2(C)[C@@H](OC(C)=O)C(=O)[C@@H]13 +498179,CC(=O)O[C@@H]1C[C@H](O)[C@@]23COC(O)[C@]1(C)[C@@H]2C[C@@H](O)[C@@]1(C)[C@@H]2C(=O)C[C@@H](c4ccoc4)[C@]2(C)[C@@H](OC(C)=O)C(=O)[C@@H]13,619.23961,[M+FA]-,20.0,val,CC(=O)O[C@@H]1C[C@H](O)[C@@]23COC(O)[C@]1(C)[C@@H]2C[C@@H](O)[C@@]1(C)[C@@H]2C(=O)C[C@@H](c4ccoc4)[C@]2(C)[C@@H](OC(C)=O)C(=O)[C@@H]13 +498180,CC(=O)O[C@@H]1C[C@H](O)[C@@]23COC(O)[C@]1(C)[C@@H]2C[C@@H](O)[C@@]1(C)[C@@H]2C(=O)C[C@@H](c4ccoc4)[C@]2(C)[C@@H](OC(C)=O)C(=O)[C@@H]13,619.23961,[M+FA]-,60.0,val,CC(=O)O[C@@H]1C[C@H](O)[C@@]23COC(O)[C@]1(C)[C@@H]2C[C@@H](O)[C@@]1(C)[C@@H]2C(=O)C[C@@H](c4ccoc4)[C@]2(C)[C@@H](OC(C)=O)C(=O)[C@@H]13 +498181,CC(=O)O[C@@H]1C[C@H](O)[C@@]23COC(O)[C@]1(C)[C@@H]2C[C@@H](O)[C@@]1(C)[C@@H]2C(=O)C[C@@H](c4ccoc4)[C@]2(C)[C@@H](OC(C)=O)C(=O)[C@@H]13,619.23961,[M+FA]-,15.0,val,CC(=O)O[C@@H]1C[C@H](O)[C@@]23COC(O)[C@]1(C)[C@@H]2C[C@@H](O)[C@@]1(C)[C@@H]2C(=O)C[C@@H](c4ccoc4)[C@]2(C)[C@@H](OC(C)=O)C(=O)[C@@H]13 +498182,CC(=O)O[C@@H]1C[C@H](O)[C@@]23COC(O)[C@]1(C)[C@@H]2C[C@@H](O)[C@@]1(C)[C@@H]2C(=O)C[C@@H](c4ccoc4)[C@]2(C)[C@@H](OC(C)=O)C(=O)[C@@H]13,619.23961,[M+FA]-,20.0,val,CC(=O)O[C@@H]1C[C@H](O)[C@@]23COC(O)[C@]1(C)[C@@H]2C[C@@H](O)[C@@]1(C)[C@@H]2C(=O)C[C@@H](c4ccoc4)[C@]2(C)[C@@H](OC(C)=O)C(=O)[C@@H]13 +498183,CC(=O)O[C@@H]1C[C@H](O)[C@@]23COC(O)[C@]1(C)[C@@H]2C[C@@H](O)[C@@]1(C)[C@@H]2C(=O)C[C@@H](c4ccoc4)[C@]2(C)[C@@H](OC(C)=O)C(=O)[C@@H]13,619.23961,[M+FA]-,60.0,val,CC(=O)O[C@@H]1C[C@H](O)[C@@]23COC(O)[C@]1(C)[C@@H]2C[C@@H](O)[C@@]1(C)[C@@H]2C(=O)C[C@@H](c4ccoc4)[C@]2(C)[C@@H](OC(C)=O)C(=O)[C@@H]13 +498184,CC(=O)O[C@@H]1C[C@H](O)[C@@]23COC(O)[C@]1(C)[C@@H]2C[C@@H](O)[C@@]1(C)[C@@H]2C(=O)C[C@@H](c4ccoc4)[C@]2(C)[C@@H](OC(C)=O)C(=O)[C@@H]13,619.23961,[M+FA]-,20.0,val,CC(=O)O[C@@H]1C[C@H](O)[C@@]23COC(O)[C@]1(C)[C@@H]2C[C@@H](O)[C@@]1(C)[C@@H]2C(=O)C[C@@H](c4ccoc4)[C@]2(C)[C@@H](OC(C)=O)C(=O)[C@@H]13 +498185,CC(=O)O[C@@H]1C[C@H](O)[C@@]23COC(O)[C@]1(C)[C@@H]2C[C@@H](O)[C@@]1(C)[C@@H]2C(=O)C[C@@H](c4ccoc4)[C@]2(C)[C@@H](OC(C)=O)C(=O)[C@@H]13,619.23961,[M+FA]-,15.0,val,CC(=O)O[C@@H]1C[C@H](O)[C@@]23COC(O)[C@]1(C)[C@@H]2C[C@@H](O)[C@@]1(C)[C@@H]2C(=O)C[C@@H](c4ccoc4)[C@]2(C)[C@@H](OC(C)=O)C(=O)[C@@H]13 +498186,CC(=O)O[C@@H]1C[C@H](O)[C@@]23CO[C@@H](O)[C@]1(C)[C@@H]2C[C@@H](O)[C@]1(C)[C@@H]3C(=O)[C@H](OC(C)=O)[C@@]2(C)[C@H](c3ccoc3)C[C@H]3O[C@]321,557.23813,[M+H-H2O]+,20.0,val,CC(=O)O[C@@H]1C[C@H](O)[C@@]23CO[C@@H](O)[C@]1(C)[C@@H]2C[C@@H](O)[C@]1(C)[C@@H]3C(=O)[C@H](OC(C)=O)[C@@]2(C)[C@H](c3ccoc3)C[C@H]3O[C@]321 +498187,CC(=O)O[C@@H]1C[C@H](O)[C@@]23CO[C@@H](O)[C@]1(C)[C@@H]2C[C@@H](O)[C@]1(C)[C@@H]3C(=O)[C@H](OC(C)=O)[C@@]2(C)[C@H](c3ccoc3)C[C@H]3O[C@]321,557.23813,[M+H-H2O]+,20.0,val,CC(=O)O[C@@H]1C[C@H](O)[C@@]23CO[C@@H](O)[C@]1(C)[C@@H]2C[C@@H](O)[C@]1(C)[C@@H]3C(=O)[C@H](OC(C)=O)[C@@]2(C)[C@H](c3ccoc3)C[C@H]3O[C@]321 +498188,CC(=O)O[C@@H]1C[C@H](O)[C@@]23CO[C@@H](O)[C@]1(C)[C@@H]2C[C@@H](O)[C@]1(C)[C@@H]3C(=O)[C@H](OC(C)=O)[C@@]2(C)[C@H](c3ccoc3)C[C@H]3O[C@]321,557.23813,[M+H-H2O]+,60.0,val,CC(=O)O[C@@H]1C[C@H](O)[C@@]23CO[C@@H](O)[C@]1(C)[C@@H]2C[C@@H](O)[C@]1(C)[C@@H]3C(=O)[C@H](OC(C)=O)[C@@]2(C)[C@H](c3ccoc3)C[C@H]3O[C@]321 +498189,CC(=O)O[C@@H]1C[C@H](O)[C@@]23CO[C@@H](O)[C@]1(C)[C@@H]2C[C@@H](O)[C@]1(C)[C@@H]3C(=O)[C@H](OC(C)=O)[C@@]2(C)[C@H](c3ccoc3)C[C@H]3O[C@]321,557.23813,[M+H-H2O]+,30.0,val,CC(=O)O[C@@H]1C[C@H](O)[C@@]23CO[C@@H](O)[C@]1(C)[C@@H]2C[C@@H](O)[C@]1(C)[C@@H]3C(=O)[C@H](OC(C)=O)[C@@]2(C)[C@H](c3ccoc3)C[C@H]3O[C@]321 +498190,CC(=O)O[C@@H]1C[C@H](O)[C@@]23CO[C@@H](O)[C@]1(C)[C@@H]2C[C@@H](O)[C@]1(C)[C@@H]3C(=O)[C@H](OC(C)=O)[C@@]2(C)[C@H](c3ccoc3)C[C@H]3O[C@]321,557.23813,[M+H-H2O]+,20.0,val,CC(=O)O[C@@H]1C[C@H](O)[C@@]23CO[C@@H](O)[C@]1(C)[C@@H]2C[C@@H](O)[C@]1(C)[C@@H]3C(=O)[C@H](OC(C)=O)[C@@]2(C)[C@H](c3ccoc3)C[C@H]3O[C@]321 +498191,CC(=O)O[C@@H]1C[C@H](O)[C@@]23COC(O)[C@]1(C)[C@@H]2C[C@@H](O)[C@@]1(C)[C@@H]2C(=O)C[C@@H](c4ccoc4)[C@]2(C)[C@@H](OC(C)=O)C(=O)[C@@H]13,557.23813,[M+H-H2O]+,20.0,val,CC(=O)O[C@@H]1C[C@H](O)[C@@]23COC(O)[C@]1(C)[C@@H]2C[C@@H](O)[C@@]1(C)[C@@H]2C(=O)C[C@@H](c4ccoc4)[C@]2(C)[C@@H](OC(C)=O)C(=O)[C@@H]13 +498192,CC(=O)O[C@@H]1C[C@H](O)[C@@]23COC(O)[C@]1(C)[C@@H]2C[C@@H](O)[C@@]1(C)[C@@H]2C(=O)C[C@@H](c4ccoc4)[C@]2(C)[C@@H](OC(C)=O)C(=O)[C@@H]13,557.23813,[M+H-H2O]+,20.0,val,CC(=O)O[C@@H]1C[C@H](O)[C@@]23COC(O)[C@]1(C)[C@@H]2C[C@@H](O)[C@@]1(C)[C@@H]2C(=O)C[C@@H](c4ccoc4)[C@]2(C)[C@@H](OC(C)=O)C(=O)[C@@H]13 +498193,CC(=O)O[C@@H]1C[C@H](O)[C@@]23COC(O)[C@]1(C)[C@@H]2C[C@@H](O)[C@@]1(C)[C@@H]2C(=O)C[C@@H](c4ccoc4)[C@]2(C)[C@@H](OC(C)=O)C(=O)[C@@H]13,557.23813,[M+H-H2O]+,60.0,val,CC(=O)O[C@@H]1C[C@H](O)[C@@]23COC(O)[C@]1(C)[C@@H]2C[C@@H](O)[C@@]1(C)[C@@H]2C(=O)C[C@@H](c4ccoc4)[C@]2(C)[C@@H](OC(C)=O)C(=O)[C@@H]13 +498194,CC(=O)O[C@@H]1C[C@H](O)[C@@]23COC(O)[C@]1(C)[C@@H]2C[C@@H](O)[C@@]1(C)[C@@H]2C(=O)C[C@@H](c4ccoc4)[C@]2(C)[C@@H](OC(C)=O)C(=O)[C@@H]13,557.23813,[M+H-H2O]+,30.0,val,CC(=O)O[C@@H]1C[C@H](O)[C@@]23COC(O)[C@]1(C)[C@@H]2C[C@@H](O)[C@@]1(C)[C@@H]2C(=O)C[C@@H](c4ccoc4)[C@]2(C)[C@@H](OC(C)=O)C(=O)[C@@H]13 +498195,CC(=O)O[C@@H]1C[C@H](O)[C@@]23COC(O)[C@]1(C)[C@@H]2C[C@@H](O)[C@@]1(C)[C@@H]2C(=O)C[C@@H](c4ccoc4)[C@]2(C)[C@@H](OC(C)=O)C(=O)[C@@H]13,557.23813,[M+H-H2O]+,20.0,val,CC(=O)O[C@@H]1C[C@H](O)[C@@]23COC(O)[C@]1(C)[C@@H]2C[C@@H](O)[C@@]1(C)[C@@H]2C(=O)C[C@@H](c4ccoc4)[C@]2(C)[C@@H](OC(C)=O)C(=O)[C@@H]13 +498196,CC(=O)O[C@H]1CC[C@@]2(C)C(CC[C@@H](C)[C@]23Cc2c(O)cc4C(=O)N([C@@H](CCC(=O)O)C(=O)O)Cc4c2O3)C1(C)C,556.25521,[M-H]-,20.0,val,CC(=O)O[C@H]1CC[C@@]2(C)C(CC[C@@H](C)[C@]23Cc2c(O)cc4c(c2O3)CN([C@@H](CCC(=O)O)C(=O)O)C4=O)C1(C)C +498197,CC(=O)O[C@H]1CC[C@@]2(C)C(CC[C@@H](C)[C@]23Cc2c(O)cc4C(=O)N([C@@H](CCC(=O)O)C(=O)O)Cc4c2O3)C1(C)C,556.25521,[M-H]-,20.0,val,CC(=O)O[C@H]1CC[C@@]2(C)C(CC[C@@H](C)[C@]23Cc2c(O)cc4c(c2O3)CN([C@@H](CCC(=O)O)C(=O)O)C4=O)C1(C)C +498198,CC(=O)O[C@H]1CC[C@@]2(C)C(CC[C@@H](C)[C@]23Cc2c(O)cc4C(=O)N([C@@H](CCC(=O)O)C(=O)O)Cc4c2O3)C1(C)C,556.25521,[M-H]-,60.0,val,CC(=O)O[C@H]1CC[C@@]2(C)C(CC[C@@H](C)[C@]23Cc2c(O)cc4c(c2O3)CN([C@@H](CCC(=O)O)C(=O)O)C4=O)C1(C)C +498199,CC(=O)O[C@H]1CC[C@@]2(C)C(CC[C@@H](C)[C@]23Cc2c(O)cc4C(=O)N([C@@H](CCC(=O)O)C(=O)O)Cc4c2O3)C1(C)C,556.25521,[M-H]-,20.0,val,CC(=O)O[C@H]1CC[C@@]2(C)C(CC[C@@H](C)[C@]23Cc2c(O)cc4c(c2O3)CN([C@@H](CCC(=O)O)C(=O)O)C4=O)C1(C)C +498200,CC(=O)O[C@H]1CC[C@@]2(C)C(CC[C@@H](C)[C@]23Cc2c(O)cc4C(=O)N([C@@H](CCC(=O)O)C(=O)O)Cc4c2O3)C1(C)C,556.25521,[M-H]-,45.0,val,CC(=O)O[C@H]1CC[C@@]2(C)C(CC[C@@H](C)[C@]23Cc2c(O)cc4c(c2O3)CN([C@@H](CCC(=O)O)C(=O)O)C4=O)C1(C)C +498201,CC(=O)O[C@H]1CC[C@@]2(C)C(CC[C@@H](C)[C@]23Cc2c(O)cc4C(=O)N([C@@H](CCC(=O)O)C(=O)O)Cc4c2O3)C1(C)C,558.26976,[M+H]+,20.0,val,CC(=O)O[C@H]1CC[C@@]2(C)C(CC[C@@H](C)[C@]23Cc2c(O)cc4c(c2O3)CN([C@@H](CCC(=O)O)C(=O)O)C4=O)C1(C)C +498202,CC(=O)O[C@H]1CC[C@@]2(C)C(CC[C@@H](C)[C@]23Cc2c(O)cc4C(=O)N([C@@H](CCC(=O)O)C(=O)O)Cc4c2O3)C1(C)C,558.26976,[M+H]+,20.0,val,CC(=O)O[C@H]1CC[C@@]2(C)C(CC[C@@H](C)[C@]23Cc2c(O)cc4c(c2O3)CN([C@@H](CCC(=O)O)C(=O)O)C4=O)C1(C)C +498203,CC(=O)O[C@H]1CC[C@@]2(C)C(CC[C@@H](C)[C@]23Cc2c(O)cc4C(=O)N([C@@H](CCC(=O)O)C(=O)O)Cc4c2O3)C1(C)C,558.26976,[M+H]+,60.0,val,CC(=O)O[C@H]1CC[C@@]2(C)C(CC[C@@H](C)[C@]23Cc2c(O)cc4c(c2O3)CN([C@@H](CCC(=O)O)C(=O)O)C4=O)C1(C)C +498204,CC(=O)O[C@H]1CC[C@@]2(C)C(CC[C@@H](C)[C@]23Cc2c(O)cc4C(=O)N([C@@H](CCC(=O)O)C(=O)O)Cc4c2O3)C1(C)C,558.26976,[M+H]+,30.0,val,CC(=O)O[C@H]1CC[C@@]2(C)C(CC[C@@H](C)[C@]23Cc2c(O)cc4c(c2O3)CN([C@@H](CCC(=O)O)C(=O)O)C4=O)C1(C)C +498205,CC(=O)O[C@H]1CC[C@@]2(C)C(CC[C@@H](C)[C@]23Cc2c(O)cc4C(=O)N([C@@H](CCC(=O)O)C(=O)O)Cc4c2O3)C1(C)C,558.26976,[M+H]+,20.0,val,CC(=O)O[C@H]1CC[C@@]2(C)C(CC[C@@H](C)[C@]23Cc2c(O)cc4c(c2O3)CN([C@@H](CCC(=O)O)C(=O)O)C4=O)C1(C)C +498206,CC(=O)O[C@H]1CC[C@@]2(C)C(CC[C@@H](C)[C@]23Cc2c(O)cc4C(=O)N([C@@H](CCC(=O)O)C(=O)O)Cc4c2O3)C1(C)C,558.26976,[M+H]+,60.0,val,CC(=O)O[C@H]1CC[C@@]2(C)C(CC[C@@H](C)[C@]23Cc2c(O)cc4c(c2O3)CN([C@@H](CCC(=O)O)C(=O)O)C4=O)C1(C)C +498207,CC(=O)O[C@H]1CC[C@@]2(C)C(CC[C@@H](C)[C@]23Cc2c(O)cc4C(=O)N([C@@H](CCC(=O)O)C(=O)O)Cc4c2O3)C1(C)C,558.26976,[M+H]+,30.0,val,CC(=O)O[C@H]1CC[C@@]2(C)C(CC[C@@H](C)[C@]23Cc2c(O)cc4c(c2O3)CN([C@@H](CCC(=O)O)C(=O)O)C4=O)C1(C)C +498208,CC(=O)O[C@H]1CC[C@@]2(C)C(CC[C@@H](C)[C@]23Cc2c(O)cc4C(=O)N([C@@H](CCC(=O)O)C(=O)O)Cc4c2O3)C1(C)C,558.26976,[M+H]+,20.0,val,CC(=O)O[C@H]1CC[C@@]2(C)C(CC[C@@H](C)[C@]23Cc2c(O)cc4c(c2O3)CN([C@@H](CCC(=O)O)C(=O)O)C4=O)C1(C)C +498209,C=C1CC2C3(C)C(O)CC(=O)C(C)(C)C3C(OC(C)=O)C(OC(C)=O)C2(C)C2C(=O)OC(C)(C(=O)OC)C(=O)C12C,621.25526,[M+FA]-,20.0,val,C=C1CC2C3(C)C(O)CC(=O)C(C)(C)C3C(OC(C)=O)C(OC(C)=O)C2(C)C2C(=O)OC(C)(C(=O)OC)C(=O)C12C +498210,C=C1CC2C3(C)C(O)CC(=O)C(C)(C)C3C(OC(C)=O)C(OC(C)=O)C2(C)C2C(=O)OC(C)(C(=O)OC)C(=O)C12C,621.25526,[M+FA]-,15.0,val,C=C1CC2C3(C)C(O)CC(=O)C(C)(C)C3C(OC(C)=O)C(OC(C)=O)C2(C)C2C(=O)OC(C)(C(=O)OC)C(=O)C12C +498211,C=C1CC2C3(C)C(O)CC(=O)C(C)(C)C3C(OC(C)=O)C(OC(C)=O)C2(C)C2C(=O)OC(C)(C(=O)OC)C(=O)C12C,621.25526,[M+FA]-,15.0,val,C=C1CC2C3(C)C(O)CC(=O)C(C)(C)C3C(OC(C)=O)C(OC(C)=O)C2(C)C2C(=O)OC(C)(C(=O)OC)C(=O)C12C +498212,C=C1CC2C3(C)C(O)CC(=O)C(C)(C)C3C(OC(C)=O)C(OC(C)=O)C2(C)C2C(=O)OC(C)(C(=O)OC)C(=O)C12C,594.29089,[M+NH4]+,20.0,val,C=C1CC2C3(C)C(O)CC(=O)C(C)(C)C3C(OC(C)=O)C(OC(C)=O)C2(C)C2C(=O)OC(C)(C(=O)OC)C(=O)C12C +498213,C=C1CC2C3(C)C(O)CC(=O)C(C)(C)C3C(OC(C)=O)C(OC(C)=O)C2(C)C2C(=O)OC(C)(C(=O)OC)C(=O)C12C,594.29089,[M+NH4]+,20.0,val,C=C1CC2C3(C)C(O)CC(=O)C(C)(C)C3C(OC(C)=O)C(OC(C)=O)C2(C)C2C(=O)OC(C)(C(=O)OC)C(=O)C12C +498214,C=C1CC2C3(C)C(O)CC(=O)C(C)(C)C3C(OC(C)=O)C(OC(C)=O)C2(C)C2C(=O)OC(C)(C(=O)OC)C(=O)C12C,594.29089,[M+NH4]+,60.0,val,C=C1CC2C3(C)C(O)CC(=O)C(C)(C)C3C(OC(C)=O)C(OC(C)=O)C2(C)C2C(=O)OC(C)(C(=O)OC)C(=O)C12C +498215,C=C1CC2C3(C)C(O)CC(=O)C(C)(C)C3C(OC(C)=O)C(OC(C)=O)C2(C)C2C(=O)OC(C)(C(=O)OC)C(=O)C12C,594.29089,[M+NH4]+,15.0,val,C=C1CC2C3(C)C(O)CC(=O)C(C)(C)C3C(OC(C)=O)C(OC(C)=O)C2(C)C2C(=O)OC(C)(C(=O)OC)C(=O)C12C +498216,C=C1CC2C3(C)C(O)CC(=O)C(C)(C)C3C(OC(C)=O)C(OC(C)=O)C2(C)C2C(=O)OC(C)(C(=O)OC)C(=O)C12C,594.29089,[M+NH4]+,20.0,val,C=C1CC2C3(C)C(O)CC(=O)C(C)(C)C3C(OC(C)=O)C(OC(C)=O)C2(C)C2C(=O)OC(C)(C(=O)OC)C(=O)C12C +498217,CC1(C)CC[C@]2(C(=O)O)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(C=O)[C@@H]5CC[C@]43C)[C@@H]2C1,485.32725,[M-H]-,20.0,val,CC1(C)CC[C@]2(C(=O)O)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(C=O)[C@@H]5CC[C@]43C)[C@@H]2C1 +498218,CC1(C)CC[C@]2(C(=O)O)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(C=O)[C@@H]5CC[C@]43C)[C@@H]2C1,485.32725,[M-H]-,20.0,val,CC1(C)CC[C@]2(C(=O)O)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(C=O)[C@@H]5CC[C@]43C)[C@@H]2C1 +498219,CC1(C)CC[C@]2(C(=O)O)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(C=O)[C@@H]5CC[C@]43C)[C@@H]2C1,485.32725,[M-H]-,60.0,val,CC1(C)CC[C@]2(C(=O)O)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(C=O)[C@@H]5CC[C@]43C)[C@@H]2C1 +498220,CC1(C)CC[C@]2(C(=O)O)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(C=O)[C@@H]5CC[C@]43C)[C@@H]2C1,485.32725,[M-H]-,20.0,val,CC1(C)CC[C@]2(C(=O)O)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(C=O)[C@@H]5CC[C@]43C)[C@@H]2C1 +498221,CC1(C)CC[C@]2(C(=O)O)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(C=O)[C@@H]5CC[C@]43C)[C@@H]2C1,485.32725,[M-H]-,45.0,val,CC1(C)CC[C@]2(C(=O)O)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(C=O)[C@@H]5CC[C@]43C)[C@@H]2C1 +498222,C=C(C)C1CC[C@]2(C(=O)O)CC[C@]3(C(=O)O)[C@H](CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]43C)C12,485.32725,[M-H]-,20.0,val,C=C(C)C1CC[C@]2(C(=O)O)CC[C@]3(C(=O)O)[C@H](CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]43C)C12 +498223,C=C(C)C1CC[C@]2(C(=O)O)CC[C@]3(C(=O)O)[C@H](CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]43C)C12,485.32725,[M-H]-,20.0,val,C=C(C)C1CC[C@]2(C(=O)O)CC[C@]3(C(=O)O)[C@H](CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]43C)C12 +498224,C=C(C)C1CC[C@]2(C(=O)O)CC[C@]3(C(=O)O)[C@H](CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]43C)C12,485.32725,[M-H]-,60.0,val,C=C(C)C1CC[C@]2(C(=O)O)CC[C@]3(C(=O)O)[C@H](CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]43C)C12 +498225,C=C(C)C1CC[C@]2(C(=O)O)CC[C@]3(C(=O)O)[C@H](CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]43C)C12,485.32725,[M-H]-,20.0,val,C=C(C)C1CC[C@]2(C(=O)O)CC[C@]3(C(=O)O)[C@H](CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]43C)C12 +498226,C=C(C)C1CC[C@]2(C(=O)O)CC[C@]3(C(=O)O)[C@H](CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]43C)C12,485.32725,[M-H]-,60.0,val,C=C(C)C1CC[C@]2(C(=O)O)CC[C@]3(C(=O)O)[C@H](CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]43C)C12 +498227,C=C(C)C1CC[C@]2(C(=O)O)CC[C@]3(C(=O)O)[C@H](CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]43C)C12,485.32725,[M-H]-,20.0,val,C=C(C)C1CC[C@]2(C(=O)O)CC[C@]3(C(=O)O)[C@H](CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]43C)C12 +498228,C=C(C)C1CC[C@]2(C(=O)O)CC[C@]3(C(=O)O)[C@H](CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]43C)C12,531.33273,[M+FA]-,20.0,val,C=C(C)C1CC[C@]2(C(=O)O)CC[C@]3(C(=O)O)[C@H](CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]43C)C12 +498229,C=C(C)C1CC[C@]2(C(=O)O)CC[C@]3(C(=O)O)[C@H](CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]43C)C12,531.33273,[M+FA]-,60.0,val,C=C(C)C1CC[C@]2(C(=O)O)CC[C@]3(C(=O)O)[C@H](CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]43C)C12 +498230,C=C(C)C1CC[C@]2(C(=O)O)CC[C@]3(C(=O)O)[C@H](CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]43C)C12,531.33273,[M+FA]-,20.0,val,C=C(C)C1CC[C@]2(C(=O)O)CC[C@]3(C(=O)O)[C@H](CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]43C)C12 +498231,C=C(C)C1CC[C@]2(C(=O)O)CC[C@]3(C(=O)O)[C@H](CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]43C)C12,531.33273,[M+FA]-,20.0,val,C=C(C)C1CC[C@]2(C(=O)O)CC[C@]3(C(=O)O)[C@H](CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]43C)C12 +498232,CC(CC(O)C(O)C(C)(C)O)C1=C2C=CC3C4(C)CCC(=O)C(C)(C)C4CCC3(C)C2(C)CC1=O,531.33273,[M+FA]-,20.0,val,CC(CC(O)C(O)C(C)(C)O)C1=C2C=CC3C4(C)CCC(=O)C(C)(C)C4CCC3(C)C2(C)CC1=O +498233,CC(CC(O)C(O)C(C)(C)O)C1=C2C=CC3C4(C)CCC(=O)C(C)(C)C4CCC3(C)C2(C)CC1=O,531.33273,[M+FA]-,20.0,val,CC(CC(O)C(O)C(C)(C)O)C1=C2C=CC3C4(C)CCC(=O)C(C)(C)C4CCC3(C)C2(C)CC1=O +498234,CC(CC(O)C(O)C(C)(C)O)C1=C2C=CC3C4(C)CCC(=O)C(C)(C)C4CCC3(C)C2(C)CC1=O,531.33273,[M+FA]-,60.0,val,CC(CC(O)C(O)C(C)(C)O)C1=C2C=CC3C4(C)CCC(=O)C(C)(C)C4CCC3(C)C2(C)CC1=O +498235,CC(CC(O)C(O)C(C)(C)O)C1=C2C=CC3C4(C)CCC(=O)C(C)(C)C4CCC3(C)C2(C)CC1=O,531.33273,[M+FA]-,30.0,val,CC(CC(O)C(O)C(C)(C)O)C1=C2C=CC3C4(C)CCC(=O)C(C)(C)C4CCC3(C)C2(C)CC1=O +498236,CC(CC(O)C(O)C(C)(C)O)C1=C2C=CC3C4(C)CCC(=O)C(C)(C)C4CCC3(C)C2(C)CC1=O,531.33273,[M+FA]-,20.0,val,CC(CC(O)C(O)C(C)(C)O)C1=C2C=CC3C4(C)CCC(=O)C(C)(C)C4CCC3(C)C2(C)CC1=O +498237,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)C(=O)C[C@H](O)[C@@](C)(CO)C5CC[C@]43C)[C@@H]2C1,485.32725,[M-H]-,20.0,val,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)C(=O)C[C@H](O)[C@@](C)(CO)C5CC[C@]43C)[C@@H]2C1 +498238,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)C(=O)C[C@H](O)[C@@](C)(CO)C5CC[C@]43C)[C@@H]2C1,485.32725,[M-H]-,20.0,val,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)C(=O)C[C@H](O)[C@@](C)(CO)C5CC[C@]43C)[C@@H]2C1 +498239,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)C(=O)C[C@H](O)[C@@](C)(CO)C5CC[C@]43C)[C@@H]2C1,485.32725,[M-H]-,60.0,val,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)C(=O)C[C@H](O)[C@@](C)(CO)C5CC[C@]43C)[C@@H]2C1 +498240,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)C(=O)C[C@H](O)[C@@](C)(CO)C5CC[C@]43C)[C@@H]2C1,485.32725,[M-H]-,20.0,val,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)C(=O)C[C@H](O)[C@@](C)(CO)C5CC[C@]43C)[C@@H]2C1 +498241,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)C(=O)C[C@H](O)[C@@](C)(CO)C5CC[C@]43C)[C@@H]2C1,485.32725,[M-H]-,60.0,val,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)C(=O)C[C@H](O)[C@@](C)(CO)C5CC[C@]43C)[C@@H]2C1 +498242,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)C(=O)C[C@H](O)[C@@](C)(CO)C5CC[C@]43C)[C@@H]2C1,531.33273,[M+FA]-,15.0,val,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)C(=O)C[C@H](O)[C@@](C)(CO)C5CC[C@]43C)[C@@H]2C1 +498243,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)C(=O)C[C@H](O)[C@@](C)(CO)C5CC[C@]43C)[C@@H]2C1,531.33273,[M+FA]-,15.0,val,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)C(=O)C[C@H](O)[C@@](C)(CO)C5CC[C@]43C)[C@@H]2C1 +498244,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)C(=O)C[C@H](O)[C@@](C)(CO)C5CC[C@]43C)[C@@H]2C1,531.33273,[M+FA]-,20.0,val,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)C(=O)C[C@H](O)[C@@](C)(CO)C5CC[C@]43C)[C@@H]2C1 +498245,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)C(=O)C[C@H](O)[C@@](C)(CO)C5CC[C@]43C)[C@@H]2C1,531.33273,[M+FA]-,60.0,val,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)C(=O)C[C@H](O)[C@@](C)(CO)C5CC[C@]43C)[C@@H]2C1 +498246,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)C(=O)C[C@H](O)[C@@](C)(CO)C5CC[C@]43C)[C@@H]2C1,531.33273,[M+FA]-,15.0,val,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)C(=O)C[C@H](O)[C@@](C)(CO)C5CC[C@]43C)[C@@H]2C1 +498247,C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(CCC4[C@]5(C)C(CC[C@]43C)C(C)(C)[C@@H](O)[C@@H]5C(=O)O)C12,485.32725,[M-H]-,20.0,val,C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(CCC4[C@]5(C)C(CC[C@]43C)C(C)(C)[C@@H](O)[C@@H]5C(=O)O)C12 +498248,C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(CCC4[C@]5(C)C(CC[C@]43C)C(C)(C)[C@@H](O)[C@@H]5C(=O)O)C12,485.32725,[M-H]-,20.0,val,C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(CCC4[C@]5(C)C(CC[C@]43C)C(C)(C)[C@@H](O)[C@@H]5C(=O)O)C12 +498249,C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(CCC4[C@]5(C)C(CC[C@]43C)C(C)(C)[C@@H](O)[C@@H]5C(=O)O)C12,485.32725,[M-H]-,60.0,val,C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(CCC4[C@]5(C)C(CC[C@]43C)C(C)(C)[C@@H](O)[C@@H]5C(=O)O)C12 +498250,C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(CCC4[C@]5(C)C(CC[C@]43C)C(C)(C)[C@@H](O)[C@@H]5C(=O)O)C12,485.32725,[M-H]-,20.0,val,C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(CCC4[C@]5(C)C(CC[C@]43C)C(C)(C)[C@@H](O)[C@@H]5C(=O)O)C12 +498251,C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(CCC4[C@]5(C)C(CC[C@]43C)C(C)(C)[C@@H](O)[C@@H]5C(=O)O)C12,485.32725,[M-H]-,60.0,val,C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(CCC4[C@]5(C)C(CC[C@]43C)C(C)(C)[C@@H](O)[C@@H]5C(=O)O)C12 +498252,C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(CCC4[C@]5(C)C(CC[C@]43C)C(C)(C)[C@@H](O)[C@@H]5C(=O)O)C12,531.33273,[M+FA]-,20.0,val,C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(CCC4[C@]5(C)C(CC[C@]43C)C(C)(C)[C@@H](O)[C@@H]5C(=O)O)C12 +498253,C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(CCC4[C@]5(C)C(CC[C@]43C)C(C)(C)[C@@H](O)[C@@H]5C(=O)O)C12,531.33273,[M+FA]-,20.0,val,C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(CCC4[C@]5(C)C(CC[C@]43C)C(C)(C)[C@@H](O)[C@@H]5C(=O)O)C12 +498254,C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(CCC4[C@]5(C)C(CC[C@]43C)C(C)(C)[C@@H](O)[C@@H]5C(=O)O)C12,531.33273,[M+FA]-,60.0,val,C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(CCC4[C@]5(C)C(CC[C@]43C)C(C)(C)[C@@H](O)[C@@H]5C(=O)O)C12 +498255,C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(CCC4[C@]5(C)C(CC[C@]43C)C(C)(C)[C@@H](O)[C@@H]5C(=O)O)C12,531.33273,[M+FA]-,60.0,val,C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(CCC4[C@]5(C)C(CC[C@]43C)C(C)(C)[C@@H](O)[C@@H]5C(=O)O)C12 +498256,CC(CC(O)C(O)C(C)(C)O)C1=C2C=CC3C4(C)CCC(=O)C(C)(C)C4CCC3(C)C2(C)CC1=O,487.3418,[M+H]+,20.0,val,CC(CC(O)C(O)C(C)(C)O)C1=C2C=CC3C4(C)CCC(=O)C(C)(C)C4CCC3(C)C2(C)CC1=O +498257,CC(CC(O)C(O)C(C)(C)O)C1=C2C=CC3C4(C)CCC(=O)C(C)(C)C4CCC3(C)C2(C)CC1=O,487.3418,[M+H]+,20.0,val,CC(CC(O)C(O)C(C)(C)O)C1=C2C=CC3C4(C)CCC(=O)C(C)(C)C4CCC3(C)C2(C)CC1=O +498258,CC(CC(O)C(O)C(C)(C)O)C1=C2C=CC3C4(C)CCC(=O)C(C)(C)C4CCC3(C)C2(C)CC1=O,487.3418,[M+H]+,60.0,val,CC(CC(O)C(O)C(C)(C)O)C1=C2C=CC3C4(C)CCC(=O)C(C)(C)C4CCC3(C)C2(C)CC1=O +498259,CC(CC(O)C(O)C(C)(C)O)C1=C2C=CC3C4(C)CCC(=O)C(C)(C)C4CCC3(C)C2(C)CC1=O,487.3418,[M+H]+,30.0,val,CC(CC(O)C(O)C(C)(C)O)C1=C2C=CC3C4(C)CCC(=O)C(C)(C)C4CCC3(C)C2(C)CC1=O +498260,CC(CC(O)C(O)C(C)(C)O)C1=C2C=CC3C4(C)CCC(=O)C(C)(C)C4CCC3(C)C2(C)CC1=O,487.3418,[M+H]+,20.0,val,CC(CC(O)C(O)C(C)(C)O)C1=C2C=CC3C4(C)CCC(=O)C(C)(C)C4CCC3(C)C2(C)CC1=O +498261,CO[C@H]1[C@H](O)[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)O[C@@H](C)[C@@H]1O,579.31747,[M+FA]-,20.0,val,CO[C@H]1[C@H](O)[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)O[C@@H](C)[C@@H]1O +498262,CO[C@H]1[C@H](O)[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)O[C@@H](C)[C@@H]1O,579.31747,[M+FA]-,20.0,val,CO[C@H]1[C@H](O)[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)O[C@@H](C)[C@@H]1O +498263,CO[C@H]1[C@H](O)[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)O[C@@H](C)[C@@H]1O,579.31747,[M+FA]-,15.0,val,CO[C@H]1[C@H](O)[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)O[C@@H](C)[C@@H]1O +498264,CO[C@H]1[C@H](O)[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)O[C@@H](C)[C@@H]1O,579.31747,[M+FA]-,20.0,val,CO[C@H]1[C@H](O)[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)O[C@@H](C)[C@@H]1O +498265,CO[C@H]1[C@H](O)[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)O[C@@H](C)[C@@H]1O,579.31747,[M+FA]-,15.0,val,CO[C@H]1[C@H](O)[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)O[C@@H](C)[C@@H]1O +498266,CO[C@H]1[C@H](O)[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)O[C@@H](C)[C@@H]1O,579.31747,[M+FA]-,20.0,val,CO[C@H]1[C@H](O)[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)O[C@@H](C)[C@@H]1O +498267,CO[C@H]1[C@H](O)[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)O[C@@H](C)[C@@H]1O,535.32654,[M+H]+,20.0,val,CO[C@H]1[C@H](O)[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)O[C@@H](C)[C@@H]1O +498268,CO[C@H]1[C@H](O)[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)O[C@@H](C)[C@@H]1O,535.32654,[M+H]+,20.0,val,CO[C@H]1[C@H](O)[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)O[C@@H](C)[C@@H]1O +498269,CO[C@H]1[C@H](O)[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)O[C@@H](C)[C@@H]1O,535.32654,[M+H]+,60.0,val,CO[C@H]1[C@H](O)[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)O[C@@H](C)[C@@H]1O +498270,CO[C@H]1[C@H](O)[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)O[C@@H](C)[C@@H]1O,535.32654,[M+H]+,15.0,val,CO[C@H]1[C@H](O)[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)O[C@@H](C)[C@@H]1O +498271,CO[C@H]1[C@H](O)[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)O[C@@H](C)[C@@H]1O,535.32654,[M+H]+,20.0,val,CO[C@H]1[C@H](O)[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)O[C@@H](C)[C@@H]1O +498272,CC1(CO)CC(O)[C@]2(C(=O)O)CCC34CC3(C=CC3[C@]5(C)C(CC[C@]34C)C(C)(CO)[C@@H](O)[C@H](O)[C@@H]5O)C2C1,533.31199,[M-H]-,20.0,val,CC1(CO)CC(O)[C@]2(C(=O)O)CCC34CC3(C=CC3[C@]5(C)C(CC[C@]34C)C(C)(CO)[C@@H](O)[C@H](O)[C@@H]5O)C2C1 +498273,CC1(CO)CC(O)[C@]2(C(=O)O)CCC34CC3(C=CC3[C@]5(C)C(CC[C@]34C)C(C)(CO)[C@@H](O)[C@H](O)[C@@H]5O)C2C1,533.31199,[M-H]-,20.0,val,CC1(CO)CC(O)[C@]2(C(=O)O)CCC34CC3(C=CC3[C@]5(C)C(CC[C@]34C)C(C)(CO)[C@@H](O)[C@H](O)[C@@H]5O)C2C1 +498274,CC1(CO)CC(O)[C@]2(C(=O)O)CCC34CC3(C=CC3[C@]5(C)C(CC[C@]34C)C(C)(CO)[C@@H](O)[C@H](O)[C@@H]5O)C2C1,533.31199,[M-H]-,60.0,val,CC1(CO)CC(O)[C@]2(C(=O)O)CCC34CC3(C=CC3[C@]5(C)C(CC[C@]34C)C(C)(CO)[C@@H](O)[C@H](O)[C@@H]5O)C2C1 +498275,CC1(CO)CC(O)[C@]2(C(=O)O)CCC34CC3(C=CC3[C@]5(C)C(CC[C@]34C)C(C)(CO)[C@@H](O)[C@H](O)[C@@H]5O)C2C1,533.31199,[M-H]-,20.0,val,CC1(CO)CC(O)[C@]2(C(=O)O)CCC34CC3(C=CC3[C@]5(C)C(CC[C@]34C)C(C)(CO)[C@@H](O)[C@H](O)[C@@H]5O)C2C1 +498276,CC1(CO)CC(O)[C@]2(C(=O)O)CCC34CC3(C=CC3[C@]5(C)C(CC[C@]34C)C(C)(CO)[C@@H](O)[C@H](O)[C@@H]5O)C2C1,533.31199,[M-H]-,45.0,val,CC1(CO)CC(O)[C@]2(C(=O)O)CCC34CC3(C=CC3[C@]5(C)C(CC[C@]34C)C(C)(CO)[C@@H](O)[C@H](O)[C@@H]5O)C2C1 +498277,CC1(CO)CC(O)[C@]2(C(=O)O)CCC34CC3(C=CC3[C@]5(C)C(CC[C@]34C)C(C)(CO)[C@@H](O)[C@H](O)[C@@H]5O)C2C1,533.31199,[M-H]-,60.0,val,CC1(CO)CC(O)[C@]2(C(=O)O)CCC34CC3(C=CC3[C@]5(C)C(CC[C@]34C)C(C)(CO)[C@@H](O)[C@H](O)[C@@H]5O)C2C1 +498278,CC1(CO)CC(O)[C@]2(C(=O)O)CCC34CC3(C=CC3[C@]5(C)C(CC[C@]34C)C(C)(CO)[C@@H](O)[C@H](O)[C@@H]5O)C2C1,533.31199,[M-H]-,20.0,val,CC1(CO)CC(O)[C@]2(C(=O)O)CCC34CC3(C=CC3[C@]5(C)C(CC[C@]34C)C(C)(CO)[C@@H](O)[C@H](O)[C@@H]5O)C2C1 +498279,CC1(CO)CC(O)[C@]2(C(=O)O)CCC34CC3(C=CC3[C@]5(C)C(CC[C@]34C)C(C)(CO)[C@@H](O)[C@H](O)[C@@H]5O)C2C1,533.31199,[M-H]-,45.0,val,CC1(CO)CC(O)[C@]2(C(=O)O)CCC34CC3(C=CC3[C@]5(C)C(CC[C@]34C)C(C)(CO)[C@@H](O)[C@H](O)[C@@H]5O)C2C1 +498280,CC1(CO)CC(O)[C@]2(C(=O)O)CCC34CC3(C=CC3[C@]5(C)C(CC[C@]34C)C(C)(CO)[C@@H](O)[C@H](O)[C@@H]5O)C2C1,579.31747,[M+FA]-,20.0,val,CC1(CO)CC(O)[C@]2(C(=O)O)CCC34CC3(C=CC3[C@]5(C)C(CC[C@]34C)C(C)(CO)[C@@H](O)[C@H](O)[C@@H]5O)C2C1 +498281,CC1(CO)CC(O)[C@]2(C(=O)O)CCC34CC3(C=CC3[C@]5(C)C(CC[C@]34C)C(C)(CO)[C@@H](O)[C@H](O)[C@@H]5O)C2C1,579.31747,[M+FA]-,20.0,val,CC1(CO)CC(O)[C@]2(C(=O)O)CCC34CC3(C=CC3[C@]5(C)C(CC[C@]34C)C(C)(CO)[C@@H](O)[C@H](O)[C@@H]5O)C2C1 +498282,CC1(CO)CC(O)[C@]2(C(=O)O)CCC34CC3(C=CC3[C@]5(C)C(CC[C@]34C)C(C)(CO)[C@@H](O)[C@H](O)[C@@H]5O)C2C1,579.31747,[M+FA]-,60.0,val,CC1(CO)CC(O)[C@]2(C(=O)O)CCC34CC3(C=CC3[C@]5(C)C(CC[C@]34C)C(C)(CO)[C@@H](O)[C@H](O)[C@@H]5O)C2C1 +498283,CC1(CO)CC(O)[C@]2(C(=O)O)CCC34CC3(C=CC3[C@]5(C)C(CC[C@]34C)C(C)(CO)[C@@H](O)[C@H](O)[C@@H]5O)C2C1,579.31747,[M+FA]-,15.0,val,CC1(CO)CC(O)[C@]2(C(=O)O)CCC34CC3(C=CC3[C@]5(C)C(CC[C@]34C)C(C)(CO)[C@@H](O)[C@H](O)[C@@H]5O)C2C1 +498284,CC1(CO)CC(O)[C@]2(C(=O)O)CCC34CC3(C=CC3[C@]5(C)C(CC[C@]34C)C(C)(CO)[C@@H](O)[C@H](O)[C@@H]5O)C2C1,579.31747,[M+FA]-,20.0,val,CC1(CO)CC(O)[C@]2(C(=O)O)CCC34CC3(C=CC3[C@]5(C)C(CC[C@]34C)C(C)(CO)[C@@H](O)[C@H](O)[C@@H]5O)C2C1 +498285,CC1(CO)CC(O)[C@]2(C(=O)O)CCC34CC3(C=CC3[C@]5(C)C(CC[C@]34C)C(C)(CO)[C@@H](O)[C@H](O)[C@@H]5O)C2C1,579.31747,[M+FA]-,60.0,val,CC1(CO)CC(O)[C@]2(C(=O)O)CCC34CC3(C=CC3[C@]5(C)C(CC[C@]34C)C(C)(CO)[C@@H](O)[C@H](O)[C@@H]5O)C2C1 +498286,CC1(CO)CC(O)[C@]2(C(=O)O)CCC34CC3(C=CC3[C@]5(C)C(CC[C@]34C)C(C)(CO)[C@@H](O)[C@H](O)[C@@H]5O)C2C1,579.31747,[M+FA]-,15.0,val,CC1(CO)CC(O)[C@]2(C(=O)O)CCC34CC3(C=CC3[C@]5(C)C(CC[C@]34C)C(C)(CO)[C@@H](O)[C@H](O)[C@@H]5O)C2C1 +498287,CC1(CO)CC(O)[C@]2(C(=O)O)CCC34CC3(C=CC3[C@]5(C)C(CC[C@]34C)C(C)(CO)[C@@H](O)[C@H](O)[C@@H]5O)C2C1,579.31747,[M+FA]-,20.0,val,CC1(CO)CC(O)[C@]2(C(=O)O)CCC34CC3(C=CC3[C@]5(C)C(CC[C@]34C)C(C)(CO)[C@@H](O)[C@H](O)[C@@H]5O)C2C1 +498288,CO[C@H]1[C@H](O)[C@H](O[C@H]2CC[C@]3(C)C4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)C4CC[C@@H]3C2)O[C@@H](C)[C@@H]1O,579.31747,[M+FA]-,20.0,val,CO[C@H]1[C@H](O)[C@H](O[C@H]2CC[C@]3(C)C4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)C4CC[C@@H]3C2)O[C@@H](C)[C@@H]1O +498289,CO[C@H]1[C@H](O)[C@H](O[C@H]2CC[C@]3(C)C4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)C4CC[C@@H]3C2)O[C@@H](C)[C@@H]1O,579.31747,[M+FA]-,20.0,val,CO[C@H]1[C@H](O)[C@H](O[C@H]2CC[C@]3(C)C4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)C4CC[C@@H]3C2)O[C@@H](C)[C@@H]1O +498290,CO[C@H]1[C@H](O)[C@H](O[C@H]2CC[C@]3(C)C4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)C4CC[C@@H]3C2)O[C@@H](C)[C@@H]1O,579.31747,[M+FA]-,60.0,val,CO[C@H]1[C@H](O)[C@H](O[C@H]2CC[C@]3(C)C4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)C4CC[C@@H]3C2)O[C@@H](C)[C@@H]1O +498291,CO[C@H]1[C@H](O)[C@H](O[C@H]2CC[C@]3(C)C4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)C4CC[C@@H]3C2)O[C@@H](C)[C@@H]1O,579.31747,[M+FA]-,15.0,val,CO[C@H]1[C@H](O)[C@H](O[C@H]2CC[C@]3(C)C4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)C4CC[C@@H]3C2)O[C@@H](C)[C@@H]1O +498292,CO[C@H]1[C@H](O)[C@H](O[C@H]2CC[C@]3(C)C4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)C4CC[C@@H]3C2)O[C@@H](C)[C@@H]1O,579.31747,[M+FA]-,20.0,val,CO[C@H]1[C@H](O)[C@H](O[C@H]2CC[C@]3(C)C4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)C4CC[C@@H]3C2)O[C@@H](C)[C@@H]1O +498293,CC1(CO)CC(O)[C@]2(C(=O)O)CCC34CC3(C=CC3[C@]5(C)C(CC[C@]34C)C(C)(CO)[C@@H](O)[C@H](O)[C@@H]5O)C2C1,535.32654,[M+H]+,20.0,val,CC1(CO)CC(O)[C@]2(C(=O)O)CCC34CC3(C=CC3[C@]5(C)C(CC[C@]34C)C(C)(CO)[C@@H](O)[C@H](O)[C@@H]5O)C2C1 +498294,CC1(CO)CC(O)[C@]2(C(=O)O)CCC34CC3(C=CC3[C@]5(C)C(CC[C@]34C)C(C)(CO)[C@@H](O)[C@H](O)[C@@H]5O)C2C1,535.32654,[M+H]+,20.0,val,CC1(CO)CC(O)[C@]2(C(=O)O)CCC34CC3(C=CC3[C@]5(C)C(CC[C@]34C)C(C)(CO)[C@@H](O)[C@H](O)[C@@H]5O)C2C1 +498295,CC1(CO)CC(O)[C@]2(C(=O)O)CCC34CC3(C=CC3[C@]5(C)C(CC[C@]34C)C(C)(CO)[C@@H](O)[C@H](O)[C@@H]5O)C2C1,535.32654,[M+H]+,60.0,val,CC1(CO)CC(O)[C@]2(C(=O)O)CCC34CC3(C=CC3[C@]5(C)C(CC[C@]34C)C(C)(CO)[C@@H](O)[C@H](O)[C@@H]5O)C2C1 +498296,CC1(CO)CC(O)[C@]2(C(=O)O)CCC34CC3(C=CC3[C@]5(C)C(CC[C@]34C)C(C)(CO)[C@@H](O)[C@H](O)[C@@H]5O)C2C1,535.32654,[M+H]+,30.0,val,CC1(CO)CC(O)[C@]2(C(=O)O)CCC34CC3(C=CC3[C@]5(C)C(CC[C@]34C)C(C)(CO)[C@@H](O)[C@H](O)[C@@H]5O)C2C1 +498297,CC1(CO)CC(O)[C@]2(C(=O)O)CCC34CC3(C=CC3[C@]5(C)C(CC[C@]34C)C(C)(CO)[C@@H](O)[C@H](O)[C@@H]5O)C2C1,535.32654,[M+H]+,20.0,val,CC1(CO)CC(O)[C@]2(C(=O)O)CCC34CC3(C=CC3[C@]5(C)C(CC[C@]34C)C(C)(CO)[C@@H](O)[C@H](O)[C@@H]5O)C2C1 +498298,CO[C@H]1C[C@H](O[C@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@H](C)[C@H]1O,579.31747,[M+FA]-,20.0,val,CO[C@H]1C[C@H](O[C@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@H](C)[C@H]1O +498299,CO[C@H]1C[C@H](O[C@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@H](C)[C@H]1O,579.31747,[M+FA]-,60.0,val,CO[C@H]1C[C@H](O[C@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@H](C)[C@H]1O +498300,CO[C@H]1C[C@H](O[C@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@H](C)[C@H]1O,579.31747,[M+FA]-,15.0,val,CO[C@H]1C[C@H](O[C@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@H](C)[C@H]1O +498301,CO[C@H]1C[C@H](O[C@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@H](C)[C@H]1O,579.31747,[M+FA]-,20.0,val,CO[C@H]1C[C@H](O[C@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@H](C)[C@H]1O +498302,CO[C@H]1C[C@H](O[C@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@H](C)[C@H]1O,579.31747,[M+FA]-,15.0,val,CO[C@H]1C[C@H](O[C@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@H](C)[C@H]1O +498303,CO[C@H]1C[C@H](O[C@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@H](C)[C@H]1O,579.31747,[M+FA]-,20.0,val,CO[C@H]1C[C@H](O[C@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@H](C)[C@H]1O +498304,CO[C@H]1C[C@H](O[C@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@H](C)[C@H]1O,579.31747,[M+FA]-,60.0,val,CO[C@H]1C[C@H](O[C@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@H](C)[C@H]1O +498305,CO[C@H]1C[C@H](O[C@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@H](C)[C@H]1O,535.32654,[M+H]+,20.0,val,CO[C@H]1C[C@H](O[C@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@H](C)[C@H]1O +498306,CO[C@H]1C[C@H](O[C@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@H](C)[C@H]1O,535.32654,[M+H]+,20.0,val,CO[C@H]1C[C@H](O[C@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@H](C)[C@H]1O +498307,CO[C@H]1C[C@H](O[C@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@H](C)[C@H]1O,535.32654,[M+H]+,60.0,val,CO[C@H]1C[C@H](O[C@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@H](C)[C@H]1O +498308,CO[C@H]1C[C@H](O[C@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@H](C)[C@H]1O,535.32654,[M+H]+,15.0,val,CO[C@H]1C[C@H](O[C@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@H](C)[C@H]1O +498309,CO[C@H]1C[C@H](O[C@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@H](C)[C@H]1O,535.32654,[M+H]+,20.0,val,CO[C@H]1C[C@H](O[C@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@H](C)[C@H]1O +498310,CO[C@H]1C[C@H](O[C@H]2CC[C@]3(CO)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@H](C)[C@H]1O,595.31239,[M+FA]-,20.0,val,CO[C@H]1C[C@H](O[C@H]2CC[C@]3(CO)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@H](C)[C@H]1O +498311,CO[C@H]1C[C@H](O[C@H]2CC[C@]3(CO)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@H](C)[C@H]1O,595.31239,[M+FA]-,20.0,val,CO[C@H]1C[C@H](O[C@H]2CC[C@]3(CO)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@H](C)[C@H]1O +498312,CO[C@H]1C[C@H](O[C@H]2CC[C@]3(CO)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@H](C)[C@H]1O,595.31239,[M+FA]-,60.0,val,CO[C@H]1C[C@H](O[C@H]2CC[C@]3(CO)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@H](C)[C@H]1O +498313,CO[C@H]1C[C@H](O[C@H]2CC[C@]3(CO)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@H](C)[C@H]1O,595.31239,[M+FA]-,30.0,val,CO[C@H]1C[C@H](O[C@H]2CC[C@]3(CO)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@H](C)[C@H]1O +498314,CO[C@H]1C[C@H](O[C@H]2CC[C@]3(CO)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@H](C)[C@H]1O,595.31239,[M+FA]-,20.0,val,CO[C@H]1C[C@H](O[C@H]2CC[C@]3(CO)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@H](C)[C@H]1O +498315,CO[C@H]1C[C@H](O[C@H]2CC[C@]3(CO)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@H](C)[C@H]1O,595.31239,[M+FA]-,60.0,val,CO[C@H]1C[C@H](O[C@H]2CC[C@]3(CO)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@H](C)[C@H]1O +498316,CO[C@H]1C[C@H](O[C@H]2CC[C@]3(CO)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@H](C)[C@H]1O,595.31239,[M+FA]-,30.0,val,CO[C@H]1C[C@H](O[C@H]2CC[C@]3(CO)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@H](C)[C@H]1O +498317,CO[C@H]1C[C@H](O[C@H]2CC[C@]3(CO)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@H](C)[C@H]1O,595.31239,[M+FA]-,20.0,val,CO[C@H]1C[C@H](O[C@H]2CC[C@]3(CO)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@H](C)[C@H]1O +498318,CO[C@@H]1[C@H](O)[C@@H](O[C@@H]2C[C@H]3CC[C@@H]4C(CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]45O)[C@@]3(C)[C@H](O)C2)O[C@H](C)[C@@H]1O,595.31239,[M+FA]-,20.0,val,CO[C@@H]1[C@H](O)[C@@H](O[C@@H]2C[C@H]3CC[C@@H]4C(CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]45O)[C@@]3(C)[C@H](O)C2)O[C@H](C)[C@@H]1O +498319,CO[C@@H]1[C@H](O)[C@@H](O[C@@H]2C[C@H]3CC[C@@H]4C(CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]45O)[C@@]3(C)[C@H](O)C2)O[C@H](C)[C@@H]1O,595.31239,[M+FA]-,20.0,val,CO[C@@H]1[C@H](O)[C@@H](O[C@@H]2C[C@H]3CC[C@@H]4C(CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]45O)[C@@]3(C)[C@H](O)C2)O[C@H](C)[C@@H]1O +498320,CO[C@@H]1[C@H](O)[C@@H](O[C@@H]2C[C@H]3CC[C@@H]4C(CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]45O)[C@@]3(C)[C@H](O)C2)O[C@H](C)[C@@H]1O,595.31239,[M+FA]-,30.0,val,CO[C@@H]1[C@H](O)[C@@H](O[C@@H]2C[C@H]3CC[C@@H]4C(CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]45O)[C@@]3(C)[C@H](O)C2)O[C@H](C)[C@@H]1O +498321,CO[C@@H]1[C@H](O)[C@@H](O[C@@H]2C[C@H]3CC[C@@H]4C(CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]45O)[C@@]3(C)[C@H](O)C2)O[C@H](C)[C@@H]1O,595.31239,[M+FA]-,20.0,val,CO[C@@H]1[C@H](O)[C@@H](O[C@@H]2C[C@H]3CC[C@@H]4C(CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]45O)[C@@]3(C)[C@H](O)C2)O[C@H](C)[C@@H]1O +498322,CC(C)(O)[C@@H]1CC[C@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)[C@@H](O)CC[C@@]56C[C@@]46CC[C@]23C)O1,473.36254,[M+H-H2O]+,20.0,val,CC(C)(O)[C@@H]1CC[C@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)[C@@H](O)CC[C@@]56C[C@@]46CC[C@]23C)O1 +498323,CC(C)(O)[C@@H]1CC[C@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)[C@@H](O)CC[C@@]56C[C@@]46CC[C@]23C)O1,473.36254,[M+H-H2O]+,20.0,val,CC(C)(O)[C@@H]1CC[C@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)[C@@H](O)CC[C@@]56C[C@@]46CC[C@]23C)O1 +498324,CC(C)(O)[C@@H]1CC[C@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)[C@@H](O)CC[C@@]56C[C@@]46CC[C@]23C)O1,473.36254,[M+H-H2O]+,60.0,val,CC(C)(O)[C@@H]1CC[C@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)[C@@H](O)CC[C@@]56C[C@@]46CC[C@]23C)O1 +498325,CC(C)(O)[C@@H]1CC[C@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)[C@@H](O)CC[C@@]56C[C@@]46CC[C@]23C)O1,473.36254,[M+H-H2O]+,30.0,val,CC(C)(O)[C@@H]1CC[C@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)[C@@H](O)CC[C@@]56C[C@@]46CC[C@]23C)O1 +498326,CC(C)(O)[C@@H]1CC[C@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)[C@@H](O)CC[C@@]56C[C@@]46CC[C@]23C)O1,473.36254,[M+H-H2O]+,20.0,val,CC(C)(O)[C@@H]1CC[C@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)[C@@H](O)CC[C@@]56C[C@@]46CC[C@]23C)O1 +498327,CC(C)(O)[C@@H]1CC[C@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)[C@@H](O)CC[C@@]56C[C@@]46CC[C@]23C)O1,473.36254,[M+H-H2O]+,20.0,val,CC(C)(O)[C@@H]1CC[C@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)[C@@H](O)CC[C@@]56C[C@@]46CC[C@]23C)O1 +498328,CC(C)(O)[C@@H]1CC[C@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)[C@@H](O)CC[C@@]56C[C@@]46CC[C@]23C)O1,473.36254,[M+H-H2O]+,20.0,val,CC(C)(O)[C@@H]1CC[C@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)[C@@H](O)CC[C@@]56C[C@@]46CC[C@]23C)O1 +498329,CC(C)(O)[C@@H]1CC[C@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)[C@@H](O)CC[C@@]56C[C@@]46CC[C@]23C)O1,473.36254,[M+H-H2O]+,60.0,val,CC(C)(O)[C@@H]1CC[C@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)[C@@H](O)CC[C@@]56C[C@@]46CC[C@]23C)O1 +498330,CC(C)(O)[C@@H]1CC[C@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)[C@@H](O)CC[C@@]56C[C@@]46CC[C@]23C)O1,473.36254,[M+H-H2O]+,15.0,val,CC(C)(O)[C@@H]1CC[C@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)[C@@H](O)CC[C@@]56C[C@@]46CC[C@]23C)O1 +498331,CC(C)(O)[C@@H]1CC[C@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)[C@@H](O)CC[C@@]56C[C@@]46CC[C@]23C)O1,473.36254,[M+H-H2O]+,20.0,val,CC(C)(O)[C@@H]1CC[C@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)[C@@H](O)CC[C@@]56C[C@@]46CC[C@]23C)O1 +498332,CC(C)(O)[C@@H]1CC[C@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)[C@@H](O)CC[C@@]56C[C@@]46CC[C@]23C)O1,491.3731,[M+H]+,20.0,val,CC(C)(O)[C@@H]1CC[C@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)[C@@H](O)CC[C@@]56C[C@@]46CC[C@]23C)O1 +498333,CC(C)(O)[C@@H]1CC[C@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)[C@@H](O)CC[C@@]56C[C@@]46CC[C@]23C)O1,491.3731,[M+H]+,20.0,val,CC(C)(O)[C@@H]1CC[C@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)[C@@H](O)CC[C@@]56C[C@@]46CC[C@]23C)O1 +498334,CC(C)(O)[C@@H]1CC[C@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)[C@@H](O)CC[C@@]56C[C@@]46CC[C@]23C)O1,491.3731,[M+H]+,60.0,val,CC(C)(O)[C@@H]1CC[C@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)[C@@H](O)CC[C@@]56C[C@@]46CC[C@]23C)O1 +498335,CC(C)(O)[C@@H]1CC[C@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)[C@@H](O)CC[C@@]56C[C@@]46CC[C@]23C)O1,491.3731,[M+H]+,15.0,val,CC(C)(O)[C@@H]1CC[C@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)[C@@H](O)CC[C@@]56C[C@@]46CC[C@]23C)O1 +498336,CC(C)(O)[C@@H]1CC[C@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)[C@@H](O)CC[C@@]56C[C@@]46CC[C@]23C)O1,491.3731,[M+H]+,20.0,val,CC(C)(O)[C@@H]1CC[C@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)[C@@H](O)CC[C@@]56C[C@@]46CC[C@]23C)O1 +498337,C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)[C@@H](OCCCO)[C@@H]1O,525.33523,[M+Cl]-,20.0,val,C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)[C@@H](OCCCO)[C@@H]1O +498338,C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)[C@@H](OCCCO)[C@@H]1O,525.33523,[M+Cl]-,15.0,val,C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)[C@@H](OCCCO)[C@@H]1O +498339,C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)[C@@H](OCCCO)[C@@H]1O,535.36403,[M+FA]-,20.0,val,C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)[C@@H](OCCCO)[C@@H]1O +498340,C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)[C@@H](OCCCO)[C@@H]1O,535.36403,[M+FA]-,60.0,val,C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)[C@@H](OCCCO)[C@@H]1O +498341,C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)[C@@H](OCCCO)[C@@H]1O,535.36403,[M+FA]-,15.0,val,C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)[C@@H](OCCCO)[C@@H]1O +498342,C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)[C@@H](OCCCO)[C@@H]1O,535.36403,[M+FA]-,20.0,val,C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)[C@@H](OCCCO)[C@@H]1O +498343,C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)[C@@H](OCCCO)[C@@H]1O,535.36403,[M+FA]-,60.0,val,C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)[C@@H](OCCCO)[C@@H]1O +498344,C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)[C@@H](OCCCO)[C@@H]1O,535.36403,[M+FA]-,15.0,val,C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)[C@@H](OCCCO)[C@@H]1O +498345,C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)[C@@H](OCCCO)[C@@H]1O,535.36403,[M+FA]-,20.0,val,C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)[C@@H](OCCCO)[C@@H]1O +498346,C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)[C@@H](OCCCO)[C@@H]1O,473.36254,[M+H-H2O]+,20.0,val,C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)[C@@H](OCCCO)[C@@H]1O +498347,C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)[C@@H](OCCCO)[C@@H]1O,473.36254,[M+H-H2O]+,60.0,val,C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)[C@@H](OCCCO)[C@@H]1O +498348,C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)[C@@H](OCCCO)[C@@H]1O,473.36254,[M+H-H2O]+,30.0,val,C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)[C@@H](OCCCO)[C@@H]1O +498349,C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)[C@@H](OCCCO)[C@@H]1O,491.3731,[M+H]+,20.0,val,C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)[C@@H](OCCCO)[C@@H]1O +498350,C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)[C@@H](OCCCO)[C@@H]1O,491.3731,[M+H]+,20.0,val,C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)[C@@H](OCCCO)[C@@H]1O +498351,C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)[C@@H](OCCCO)[C@@H]1O,491.3731,[M+H]+,60.0,val,C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)[C@@H](OCCCO)[C@@H]1O +498352,C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)[C@@H](OCCCO)[C@@H]1O,491.3731,[M+H]+,15.0,val,C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)[C@@H](OCCCO)[C@@H]1O +498353,C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)[C@@H](OCCCO)[C@@H]1O,491.3731,[M+H]+,20.0,val,C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)[C@@H](OCCCO)[C@@H]1O +498354,CC(CC(O)C(O)C(C)(C)O)C1=C2CCC3C4(C)CCC(=O)C(C)(C)C4CCC3(C)C2(C)CC1O,535.36403,[M+FA]-,20.0,val,CC(CC(O)C(O)C(C)(C)O)C1=C2CCC3C4(C)CCC(=O)C(C)(C)C4CCC3(C)C2(C)CC1O +498355,CC(CC(O)C(O)C(C)(C)O)C1=C2CCC3C4(C)CCC(=O)C(C)(C)C4CCC3(C)C2(C)CC1O,535.36403,[M+FA]-,20.0,val,CC(CC(O)C(O)C(C)(C)O)C1=C2CCC3C4(C)CCC(=O)C(C)(C)C4CCC3(C)C2(C)CC1O +498356,CC(CC(O)C(O)C(C)(C)O)C1=C2CCC3C4(C)CCC(=O)C(C)(C)C4CCC3(C)C2(C)CC1O,535.36403,[M+FA]-,30.0,val,CC(CC(O)C(O)C(C)(C)O)C1=C2CCC3C4(C)CCC(=O)C(C)(C)C4CCC3(C)C2(C)CC1O +498357,CC(CC(O)C(O)C(C)(C)O)C1=C2CCC3C4(C)CCC(=O)C(C)(C)C4CCC3(C)C2(C)CC1O,535.36403,[M+FA]-,20.0,val,CC(CC(O)C(O)C(C)(C)O)C1=C2CCC3C4(C)CCC(=O)C(C)(C)C4CCC3(C)C2(C)CC1O +498358,CC(CC(O)C(O)C(C)(C)O)C1=C2CCC3C4(C)CCC(=O)C(C)(C)C4CCC3(C)C2(C)CC1O,535.36403,[M+FA]-,30.0,val,CC(CC(O)C(O)C(C)(C)O)C1=C2CCC3C4(C)CCC(=O)C(C)(C)C4CCC3(C)C2(C)CC1O +498359,CC(CC(O)C(O)C(C)(C)O)C1=C2CCC3C4(C)CCC(=O)C(C)(C)C4CCC3(C)C2(C)CC1O,535.36403,[M+FA]-,20.0,val,CC(CC(O)C(O)C(C)(C)O)C1=C2CCC3C4(C)CCC(=O)C(C)(C)C4CCC3(C)C2(C)CC1O +498360,C[C@H](C[C@H](O)[C@@H](O)C(C)(C)O)C1=C2C[C@H](O)[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1,535.36403,[M+FA]-,20.0,val,C[C@H](C[C@H](O)[C@@H](O)C(C)(C)O)C1=C2C[C@H](O)[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1 +498361,C[C@H](C[C@H](O)[C@@H](O)C(C)(C)O)C1=C2C[C@H](O)[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1,535.36403,[M+FA]-,20.0,val,C[C@H](C[C@H](O)[C@@H](O)C(C)(C)O)C1=C2C[C@H](O)[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1 +498362,C[C@H](C[C@H](O)[C@@H](O)C(C)(C)O)C1=C2C[C@H](O)[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1,535.36403,[M+FA]-,60.0,val,C[C@H](C[C@H](O)[C@@H](O)C(C)(C)O)C1=C2C[C@H](O)[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1 +498363,C[C@H](C[C@H](O)[C@@H](O)C(C)(C)O)C1=C2C[C@H](O)[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1,535.36403,[M+FA]-,30.0,val,C[C@H](C[C@H](O)[C@@H](O)C(C)(C)O)C1=C2C[C@H](O)[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1 +498364,C[C@H](C[C@H](O)[C@@H](O)C(C)(C)O)C1=C2C[C@H](O)[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1,535.36403,[M+FA]-,20.0,val,C[C@H](C[C@H](O)[C@@H](O)C(C)(C)O)C1=C2C[C@H](O)[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1 +498365,C[C@H](C[C@H](O)[C@@H](O)C(C)(C)O)C1=C2C[C@H](O)[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1,535.36403,[M+FA]-,20.0,val,C[C@H](C[C@H](O)[C@@H](O)C(C)(C)O)C1=C2C[C@H](O)[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1 +498366,C[C@H](C[C@H](O)[C@@H](O)C(C)(C)O)C1=C2C[C@H](O)[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1,535.36403,[M+FA]-,30.0,val,C[C@H](C[C@H](O)[C@@H](O)C(C)(C)O)C1=C2C[C@H](O)[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1 +498367,C[C@H](C[C@H](O)[C@@H](O)C(C)(C)O)C1=C2C[C@H](O)[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1,535.36403,[M+FA]-,60.0,val,C[C@H](C[C@H](O)[C@@H](O)C(C)(C)O)C1=C2C[C@H](O)[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1 +498368,CC(C)(O)[C@@H]1CC[C@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)[C@@H](O)CC[C@]5(C)C4=CC[C@]23C)O1,455.35198,[M+H-2H2O]+,20.0,val,CC(C)(O)[C@@H]1CC[C@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)[C@@H](O)CC[C@]5(C)C4=CC[C@]23C)O1 +498369,CC(C)(O)[C@@H]1CC[C@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)[C@@H](O)CC[C@]5(C)C4=CC[C@]23C)O1,455.35198,[M+H-2H2O]+,60.0,val,CC(C)(O)[C@@H]1CC[C@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)[C@@H](O)CC[C@]5(C)C4=CC[C@]23C)O1 +498370,CC(C)(O)[C@@H]1CC[C@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)[C@@H](O)CC[C@]5(C)C4=CC[C@]23C)O1,455.35198,[M+H-2H2O]+,30.0,val,CC(C)(O)[C@@H]1CC[C@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)[C@@H](O)CC[C@]5(C)C4=CC[C@]23C)O1 +498371,CC(C)(O)[C@@H]1CC[C@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)[C@@H](O)CC[C@]5(C)C4=CC[C@]23C)O1,455.35198,[M+H-2H2O]+,20.0,val,CC(C)(O)[C@@H]1CC[C@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)[C@@H](O)CC[C@]5(C)C4=CC[C@]23C)O1 +498372,CC(C)(O)[C@@H]1CC[C@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)[C@@H](O)CC[C@]5(C)C4=CC[C@]23C)O1,491.3731,[M+H]+,20.0,val,CC(C)(O)[C@@H]1CC[C@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)[C@@H](O)CC[C@]5(C)C4=CC[C@]23C)O1 +498373,CC(C)(O)[C@@H]1CC[C@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)[C@@H](O)CC[C@]5(C)C4=CC[C@]23C)O1,491.3731,[M+H]+,20.0,val,CC(C)(O)[C@@H]1CC[C@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)[C@@H](O)CC[C@]5(C)C4=CC[C@]23C)O1 +498374,CC(C)(O)[C@@H]1CC[C@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)[C@@H](O)CC[C@]5(C)C4=CC[C@]23C)O1,491.3731,[M+H]+,60.0,val,CC(C)(O)[C@@H]1CC[C@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)[C@@H](O)CC[C@]5(C)C4=CC[C@]23C)O1 +498375,CC(C)(O)[C@@H]1CC[C@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)[C@@H](O)CC[C@]5(C)C4=CC[C@]23C)O1,491.3731,[M+H]+,15.0,val,CC(C)(O)[C@@H]1CC[C@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)[C@@H](O)CC[C@]5(C)C4=CC[C@]23C)O1 +498376,CC(C)(O)[C@@H]1CC[C@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)[C@@H](O)CC[C@]5(C)C4=CC[C@]23C)O1,491.3731,[M+H]+,20.0,val,CC(C)(O)[C@@H]1CC[C@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)[C@@H](O)CC[C@]5(C)C4=CC[C@]23C)O1 +498377,CC(C)(O)[C@H]1CC[C@@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)[C@@H](O)CC[C@@]56C[C@@]46CC[C@]23C)O1,455.35198,[M+H-2H2O]+,20.0,val,CC(C)(O)[C@H]1CC[C@@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)[C@@H](O)CC[C@@]56C[C@@]46CC[C@]23C)O1 +498378,CC(C)(O)[C@H]1CC[C@@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)[C@@H](O)CC[C@@]56C[C@@]46CC[C@]23C)O1,455.35198,[M+H-2H2O]+,60.0,val,CC(C)(O)[C@H]1CC[C@@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)[C@@H](O)CC[C@@]56C[C@@]46CC[C@]23C)O1 +498379,CC(C)(O)[C@H]1CC[C@@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)[C@@H](O)CC[C@@]56C[C@@]46CC[C@]23C)O1,455.35198,[M+H-2H2O]+,30.0,val,CC(C)(O)[C@H]1CC[C@@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)[C@@H](O)CC[C@@]56C[C@@]46CC[C@]23C)O1 +498380,CC(C)(O)[C@H]1CC[C@@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)[C@@H](O)CC[C@@]56C[C@@]46CC[C@]23C)O1,455.35198,[M+H-2H2O]+,20.0,val,CC(C)(O)[C@H]1CC[C@@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)[C@@H](O)CC[C@@]56C[C@@]46CC[C@]23C)O1 +498381,CC(C)(O)[C@H]1CC[C@@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)[C@@H](O)CC[C@@]56C[C@@]46CC[C@]23C)O1,473.36254,[M+H-H2O]+,20.0,val,CC(C)(O)[C@H]1CC[C@@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)[C@@H](O)CC[C@@]56C[C@@]46CC[C@]23C)O1 +498382,CC(C)(O)[C@H]1CC[C@@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)[C@@H](O)CC[C@@]56C[C@@]46CC[C@]23C)O1,473.36254,[M+H-H2O]+,20.0,val,CC(C)(O)[C@H]1CC[C@@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)[C@@H](O)CC[C@@]56C[C@@]46CC[C@]23C)O1 +498383,CC(C)(O)[C@H]1CC[C@@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)[C@@H](O)CC[C@@]56C[C@@]46CC[C@]23C)O1,473.36254,[M+H-H2O]+,60.0,val,CC(C)(O)[C@H]1CC[C@@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)[C@@H](O)CC[C@@]56C[C@@]46CC[C@]23C)O1 +498384,CC(C)(O)[C@H]1CC[C@@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)[C@@H](O)CC[C@@]56C[C@@]46CC[C@]23C)O1,473.36254,[M+H-H2O]+,15.0,val,CC(C)(O)[C@H]1CC[C@@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)[C@@H](O)CC[C@@]56C[C@@]46CC[C@]23C)O1 +498385,CC(C)(O)[C@H]1CC[C@@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)[C@@H](O)CC[C@@]56C[C@@]46CC[C@]23C)O1,473.36254,[M+H-H2O]+,20.0,val,CC(C)(O)[C@H]1CC[C@@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)[C@@H](O)CC[C@@]56C[C@@]46CC[C@]23C)O1 +498386,CC(C)(O)[C@H]1CC[C@@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)[C@@H](O)CC[C@@]56C[C@@]46CC[C@]23C)O1,491.3731,[M+H]+,20.0,val,CC(C)(O)[C@H]1CC[C@@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)[C@@H](O)CC[C@@]56C[C@@]46CC[C@]23C)O1 +498387,CC(C)(O)[C@H]1CC[C@@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)[C@@H](O)CC[C@@]56C[C@@]46CC[C@]23C)O1,491.3731,[M+H]+,20.0,val,CC(C)(O)[C@H]1CC[C@@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)[C@@H](O)CC[C@@]56C[C@@]46CC[C@]23C)O1 +498388,CC(C)(O)[C@H]1CC[C@@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)[C@@H](O)CC[C@@]56C[C@@]46CC[C@]23C)O1,491.3731,[M+H]+,60.0,val,CC(C)(O)[C@H]1CC[C@@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)[C@@H](O)CC[C@@]56C[C@@]46CC[C@]23C)O1 +498389,CC(C)(O)[C@H]1CC[C@@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)[C@@H](O)CC[C@@]56C[C@@]46CC[C@]23C)O1,491.3731,[M+H]+,30.0,val,CC(C)(O)[C@H]1CC[C@@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)[C@@H](O)CC[C@@]56C[C@@]46CC[C@]23C)O1 +498390,CC(C)(O)[C@H]1CC[C@@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)[C@@H](O)CC[C@@]56C[C@@]46CC[C@]23C)O1,491.3731,[M+H]+,20.0,val,CC(C)(O)[C@H]1CC[C@@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)[C@@H](O)CC[C@@]56C[C@@]46CC[C@]23C)O1 +498391,COc1ccc(C2Oc3cc(O)cc(O)c3C(=O)C2c2c(O)c3c(cc2O)OC(c2ccc(O)cc2)C(O)C3)cc1,557.14532,[M-H]-,20.0,val,COc1ccc(C2Oc3cc(O)cc(O)c3C(=O)C2c2c(O)cc3c(c2O)CC(O)C(c2ccc(O)cc2)O3)cc1 +498392,COc1ccc(C2Oc3cc(O)cc(O)c3C(=O)C2c2c(O)c3c(cc2O)OC(c2ccc(O)cc2)C(O)C3)cc1,557.14532,[M-H]-,20.0,val,COc1ccc(C2Oc3cc(O)cc(O)c3C(=O)C2c2c(O)cc3c(c2O)CC(O)C(c2ccc(O)cc2)O3)cc1 +498393,COc1ccc(C2Oc3cc(O)cc(O)c3C(=O)C2c2c(O)c3c(cc2O)OC(c2ccc(O)cc2)C(O)C3)cc1,557.14532,[M-H]-,60.0,val,COc1ccc(C2Oc3cc(O)cc(O)c3C(=O)C2c2c(O)cc3c(c2O)CC(O)C(c2ccc(O)cc2)O3)cc1 +498394,COc1ccc(C2Oc3cc(O)cc(O)c3C(=O)C2c2c(O)c3c(cc2O)OC(c2ccc(O)cc2)C(O)C3)cc1,557.14532,[M-H]-,30.0,val,COc1ccc(C2Oc3cc(O)cc(O)c3C(=O)C2c2c(O)cc3c(c2O)CC(O)C(c2ccc(O)cc2)O3)cc1 +498395,COc1ccc(C2Oc3cc(O)cc(O)c3C(=O)C2c2c(O)c3c(cc2O)OC(c2ccc(O)cc2)C(O)C3)cc1,557.14532,[M-H]-,20.0,val,COc1ccc(C2Oc3cc(O)cc(O)c3C(=O)C2c2c(O)cc3c(c2O)CC(O)C(c2ccc(O)cc2)O3)cc1 +498396,COc1ccc(C2Oc3cc(O)cc(O)c3C(=O)C2c2c(O)c3c(cc2O)OC(c2ccc(O)cc2)C(O)C3)cc1,559.15987,[M+H]+,20.0,val,COc1ccc(C2Oc3cc(O)cc(O)c3C(=O)C2c2c(O)cc3c(c2O)CC(O)C(c2ccc(O)cc2)O3)cc1 +498397,COc1ccc(C2Oc3cc(O)cc(O)c3C(=O)C2c2c(O)c3c(cc2O)OC(c2ccc(O)cc2)C(O)C3)cc1,559.15987,[M+H]+,20.0,val,COc1ccc(C2Oc3cc(O)cc(O)c3C(=O)C2c2c(O)cc3c(c2O)CC(O)C(c2ccc(O)cc2)O3)cc1 +498398,COc1ccc(C2Oc3cc(O)cc(O)c3C(=O)C2c2c(O)c3c(cc2O)OC(c2ccc(O)cc2)C(O)C3)cc1,559.15987,[M+H]+,60.0,val,COc1ccc(C2Oc3cc(O)cc(O)c3C(=O)C2c2c(O)cc3c(c2O)CC(O)C(c2ccc(O)cc2)O3)cc1 +498399,COc1ccc(C2Oc3cc(O)cc(O)c3C(=O)C2c2c(O)c3c(cc2O)OC(c2ccc(O)cc2)C(O)C3)cc1,559.15987,[M+H]+,15.0,val,COc1ccc(C2Oc3cc(O)cc(O)c3C(=O)C2c2c(O)cc3c(c2O)CC(O)C(c2ccc(O)cc2)O3)cc1 +498400,COc1ccc(C2Oc3cc(O)cc(O)c3C(=O)C2c2c(O)c3c(cc2O)OC(c2ccc(O)cc2)C(O)C3)cc1,559.15987,[M+H]+,20.0,val,COc1ccc(C2Oc3cc(O)cc(O)c3C(=O)C2c2c(O)cc3c(c2O)CC(O)C(c2ccc(O)cc2)O3)cc1 +498401,COc1ccc(C2Oc3cc(O)cc(O)c3C(=O)C2c2c(O)c3c(cc2O)OC(c2ccc(O)cc2)C(O)C3)cc1,559.15987,[M+H]+,60.0,val,COc1ccc(C2Oc3cc(O)cc(O)c3C(=O)C2c2c(O)cc3c(c2O)CC(O)C(c2ccc(O)cc2)O3)cc1 +498402,COc1ccc(C2Oc3cc(O)cc(O)c3C(=O)C2c2c(O)c3c(cc2O)OC(c2ccc(O)cc2)C(O)C3)cc1,559.15987,[M+H]+,15.0,val,COc1ccc(C2Oc3cc(O)cc(O)c3C(=O)C2c2c(O)cc3c(c2O)CC(O)C(c2ccc(O)cc2)O3)cc1 +498403,COc1ccc(C2Oc3cc(O)cc(O)c3C(=O)C2c2c(O)c3c(cc2O)OC(c2ccc(O)cc2)C(O)C3)cc1,559.15987,[M+H]+,20.0,val,COc1ccc(C2Oc3cc(O)cc(O)c3C(=O)C2c2c(O)cc3c(c2O)CC(O)C(c2ccc(O)cc2)O3)cc1 +498404,COc1c(COc2ccc(NC(C)=O)cc2)cc(C2Nc3c(C(=O)N2Cc2ccccc2)c(O)ccc3)cc1,522.20344,[M-H]-,20.0,val,COc1ccc(C2Nc3cccc(O)c3C(=O)N2Cc2ccccc2)cc1COc1ccc(NC(C)=O)cc1 +498405,COc1c(COc2ccc(NC(C)=O)cc2)cc(C2Nc3c(C(=O)N2Cc2ccccc2)c(O)ccc3)cc1,522.20344,[M-H]-,20.0,val,COc1ccc(C2Nc3cccc(O)c3C(=O)N2Cc2ccccc2)cc1COc1ccc(NC(C)=O)cc1 +498406,COc1c(COc2ccc(NC(C)=O)cc2)cc(C2Nc3c(C(=O)N2Cc2ccccc2)c(O)ccc3)cc1,522.20344,[M-H]-,60.0,val,COc1ccc(C2Nc3cccc(O)c3C(=O)N2Cc2ccccc2)cc1COc1ccc(NC(C)=O)cc1 +498407,COc1c(COc2ccc(NC(C)=O)cc2)cc(C2Nc3c(C(=O)N2Cc2ccccc2)c(O)ccc3)cc1,522.20344,[M-H]-,30.0,val,COc1ccc(C2Nc3cccc(O)c3C(=O)N2Cc2ccccc2)cc1COc1ccc(NC(C)=O)cc1 +498408,COc1c(COc2ccc(NC(C)=O)cc2)cc(C2Nc3c(C(=O)N2Cc2ccccc2)c(O)ccc3)cc1,522.20344,[M-H]-,20.0,val,COc1ccc(C2Nc3cccc(O)c3C(=O)N2Cc2ccccc2)cc1COc1ccc(NC(C)=O)cc1 +498409,COc1c(COc2ccc(NC(C)=O)cc2)cc(C2Nc3c(C(=O)N2Cc2ccccc2)c(O)ccc3)cc1,568.20892,[M+FA]-,20.0,val,COc1ccc(C2Nc3cccc(O)c3C(=O)N2Cc2ccccc2)cc1COc1ccc(NC(C)=O)cc1 +498410,COc1c(COc2ccc(NC(C)=O)cc2)cc(C2Nc3c(C(=O)N2Cc2ccccc2)c(O)ccc3)cc1,568.20892,[M+FA]-,20.0,val,COc1ccc(C2Nc3cccc(O)c3C(=O)N2Cc2ccccc2)cc1COc1ccc(NC(C)=O)cc1 +498411,COc1c(COc2ccc(NC(C)=O)cc2)cc(C2Nc3c(C(=O)N2Cc2ccccc2)c(O)ccc3)cc1,568.20892,[M+FA]-,60.0,val,COc1ccc(C2Nc3cccc(O)c3C(=O)N2Cc2ccccc2)cc1COc1ccc(NC(C)=O)cc1 +498412,COc1c(COc2ccc(NC(C)=O)cc2)cc(C2Nc3c(C(=O)N2Cc2ccccc2)c(O)ccc3)cc1,568.20892,[M+FA]-,15.0,val,COc1ccc(C2Nc3cccc(O)c3C(=O)N2Cc2ccccc2)cc1COc1ccc(NC(C)=O)cc1 +498413,COc1c(COc2ccc(NC(C)=O)cc2)cc(C2Nc3c(C(=O)N2Cc2ccccc2)c(O)ccc3)cc1,568.20892,[M+FA]-,20.0,val,COc1ccc(C2Nc3cccc(O)c3C(=O)N2Cc2ccccc2)cc1COc1ccc(NC(C)=O)cc1 +498414,COc1c(COc2ccc(NC(C)=O)cc2)cc(C2Nc3c(C(=O)N2Cc2ccccc2)c(O)ccc3)cc1,568.20892,[M+FA]-,60.0,val,COc1ccc(C2Nc3cccc(O)c3C(=O)N2Cc2ccccc2)cc1COc1ccc(NC(C)=O)cc1 +498415,COc1c(COc2ccc(NC(C)=O)cc2)cc(C2Nc3c(C(=O)N2Cc2ccccc2)c(O)ccc3)cc1,568.20892,[M+FA]-,15.0,val,COc1ccc(C2Nc3cccc(O)c3C(=O)N2Cc2ccccc2)cc1COc1ccc(NC(C)=O)cc1 +498416,COc1c(COc2ccc(NC(C)=O)cc2)cc(C2Nc3c(C(=O)N2Cc2ccccc2)c(O)ccc3)cc1,568.20892,[M+FA]-,20.0,val,COc1ccc(C2Nc3cccc(O)c3C(=O)N2Cc2ccccc2)cc1COc1ccc(NC(C)=O)cc1 +498417,COc1c(COc2ccc(NC(C)=O)cc2)cc(C2Nc3c(C(=O)N2Cc2ccccc2)c(O)ccc3)cc1,524.218,[M+H]+,20.0,val,COc1ccc(C2Nc3cccc(O)c3C(=O)N2Cc2ccccc2)cc1COc1ccc(NC(C)=O)cc1 +498418,COc1c(COc2ccc(NC(C)=O)cc2)cc(C2Nc3c(C(=O)N2Cc2ccccc2)c(O)ccc3)cc1,524.218,[M+H]+,20.0,val,COc1ccc(C2Nc3cccc(O)c3C(=O)N2Cc2ccccc2)cc1COc1ccc(NC(C)=O)cc1 +498419,COc1c(COc2ccc(NC(C)=O)cc2)cc(C2Nc3c(C(=O)N2Cc2ccccc2)c(O)ccc3)cc1,524.218,[M+H]+,60.0,val,COc1ccc(C2Nc3cccc(O)c3C(=O)N2Cc2ccccc2)cc1COc1ccc(NC(C)=O)cc1 +498420,COc1c(COc2ccc(NC(C)=O)cc2)cc(C2Nc3c(C(=O)N2Cc2ccccc2)c(O)ccc3)cc1,524.218,[M+H]+,30.0,val,COc1ccc(C2Nc3cccc(O)c3C(=O)N2Cc2ccccc2)cc1COc1ccc(NC(C)=O)cc1 +498421,COc1c(COc2ccc(NC(C)=O)cc2)cc(C2Nc3c(C(=O)N2Cc2ccccc2)c(O)ccc3)cc1,524.218,[M+H]+,20.0,val,COc1ccc(C2Nc3cccc(O)c3C(=O)N2Cc2ccccc2)cc1COc1ccc(NC(C)=O)cc1 +498422,COc1c(COc2ccc(NC(C)=O)cc2)cc(C2Nc3c(C(=O)N2Cc2ccccc2)c(O)ccc3)cc1,524.218,[M+H]+,60.0,val,COc1ccc(C2Nc3cccc(O)c3C(=O)N2Cc2ccccc2)cc1COc1ccc(NC(C)=O)cc1 +498423,COc1c(COc2ccc(NC(C)=O)cc2)cc(C2Nc3c(C(=O)N2Cc2ccccc2)c(O)ccc3)cc1,524.218,[M+H]+,30.0,val,COc1ccc(C2Nc3cccc(O)c3C(=O)N2Cc2ccccc2)cc1COc1ccc(NC(C)=O)cc1 +498424,COc1c(COc2ccc(NC(C)=O)cc2)cc(C2Nc3c(C(=O)N2Cc2ccccc2)c(O)ccc3)cc1,524.218,[M+H]+,20.0,val,COc1ccc(C2Nc3cccc(O)c3C(=O)N2Cc2ccccc2)cc1COc1ccc(NC(C)=O)cc1 +498425,Cc1cc(C)c([C@@H](NC(=O)Cc2cc3c(cc2)oc([C@@H](O)c2c(C)onc2C)c3)c2ccccc2)cc1,539.21876,[M+FA]-,20.0,val,Cc1ccc([C@@H](NC(=O)Cc2ccc3oc([C@@H](O)c4c(C)noc4C)cc3c2)c2ccccc2)c(C)c1 +498426,Cc1cc(C)c([C@@H](NC(=O)Cc2cc3c(cc2)oc([C@@H](O)c2c(C)onc2C)c3)c2ccccc2)cc1,539.21876,[M+FA]-,20.0,val,Cc1ccc([C@@H](NC(=O)Cc2ccc3oc([C@@H](O)c4c(C)noc4C)cc3c2)c2ccccc2)c(C)c1 +498427,Cc1cc(C)c([C@@H](NC(=O)Cc2cc3c(cc2)oc([C@@H](O)c2c(C)onc2C)c3)c2ccccc2)cc1,539.21876,[M+FA]-,60.0,val,Cc1ccc([C@@H](NC(=O)Cc2ccc3oc([C@@H](O)c4c(C)noc4C)cc3c2)c2ccccc2)c(C)c1 +498428,Cc1cc(C)c([C@@H](NC(=O)Cc2cc3c(cc2)oc([C@@H](O)c2c(C)onc2C)c3)c2ccccc2)cc1,539.21876,[M+FA]-,15.0,val,Cc1ccc([C@@H](NC(=O)Cc2ccc3oc([C@@H](O)c4c(C)noc4C)cc3c2)c2ccccc2)c(C)c1 +498429,Cc1cc(C)c([C@@H](NC(=O)Cc2cc3c(cc2)oc([C@@H](O)c2c(C)onc2C)c3)c2ccccc2)cc1,539.21876,[M+FA]-,20.0,val,Cc1ccc([C@@H](NC(=O)Cc2ccc3oc([C@@H](O)c4c(C)noc4C)cc3c2)c2ccccc2)c(C)c1 +498430,Cc1cc(C)c([C@@H](NC(=O)Cc2cc3c(cc2)oc([C@@H](O)c2c(C)onc2C)c3)c2ccccc2)cc1,539.21876,[M+FA]-,60.0,val,Cc1ccc([C@@H](NC(=O)Cc2ccc3oc([C@@H](O)c4c(C)noc4C)cc3c2)c2ccccc2)c(C)c1 +498431,Cc1cc(C)c([C@@H](NC(=O)Cc2cc3c(cc2)oc([C@@H](O)c2c(C)onc2C)c3)c2ccccc2)cc1,539.21876,[M+FA]-,15.0,val,Cc1ccc([C@@H](NC(=O)Cc2ccc3oc([C@@H](O)c4c(C)noc4C)cc3c2)c2ccccc2)c(C)c1 +498432,Cc1cc(C)c([C@@H](NC(=O)Cc2cc3c(cc2)oc([C@@H](O)c2c(C)onc2C)c3)c2ccccc2)cc1,539.21876,[M+FA]-,20.0,val,Cc1ccc([C@@H](NC(=O)Cc2ccc3oc([C@@H](O)c4c(C)noc4C)cc3c2)c2ccccc2)c(C)c1 +498433,Cc1cc(C)c([C@@H](NC(=O)Cc2cc3c(cc2)oc([C@H](O)c2c(C)onc2C)c3)c2ccccc2)cc1,495.22783,[M+H]+,20.0,val,Cc1ccc([C@@H](NC(=O)Cc2ccc3oc([C@H](O)c4c(C)noc4C)cc3c2)c2ccccc2)c(C)c1 +498434,Cc1cc(C)c([C@@H](NC(=O)Cc2cc3c(cc2)oc([C@H](O)c2c(C)onc2C)c3)c2ccccc2)cc1,495.22783,[M+H]+,20.0,val,Cc1ccc([C@@H](NC(=O)Cc2ccc3oc([C@H](O)c4c(C)noc4C)cc3c2)c2ccccc2)c(C)c1 +498435,Cc1cc(C)c([C@@H](NC(=O)Cc2cc3c(cc2)oc([C@H](O)c2c(C)onc2C)c3)c2ccccc2)cc1,495.22783,[M+H]+,60.0,val,Cc1ccc([C@@H](NC(=O)Cc2ccc3oc([C@H](O)c4c(C)noc4C)cc3c2)c2ccccc2)c(C)c1 +498436,Cc1cc(C)c([C@@H](NC(=O)Cc2cc3c(cc2)oc([C@H](O)c2c(C)onc2C)c3)c2ccccc2)cc1,495.22783,[M+H]+,15.0,val,Cc1ccc([C@@H](NC(=O)Cc2ccc3oc([C@H](O)c4c(C)noc4C)cc3c2)c2ccccc2)c(C)c1 +498437,Cc1cc(C)c([C@@H](NC(=O)Cc2cc3c(cc2)oc([C@H](O)c2c(C)onc2C)c3)c2ccccc2)cc1,495.22783,[M+H]+,20.0,val,Cc1ccc([C@@H](NC(=O)Cc2ccc3oc([C@H](O)c4c(C)noc4C)cc3c2)c2ccccc2)c(C)c1 +498438,Cc1cc(C)c([C@@H](NC(=O)Cc2cc3c(cc2)oc([C@@H](O)c2c(C)onc2C)c3)c2ccccc2)cc1,495.22783,[M+H]+,20.0,val,Cc1ccc([C@@H](NC(=O)Cc2ccc3oc([C@@H](O)c4c(C)noc4C)cc3c2)c2ccccc2)c(C)c1 +498439,Cc1cc(C)c([C@@H](NC(=O)Cc2cc3c(cc2)oc([C@@H](O)c2c(C)onc2C)c3)c2ccccc2)cc1,495.22783,[M+H]+,20.0,val,Cc1ccc([C@@H](NC(=O)Cc2ccc3oc([C@@H](O)c4c(C)noc4C)cc3c2)c2ccccc2)c(C)c1 +498440,Cc1cc(C)c([C@@H](NC(=O)Cc2cc3c(cc2)oc([C@@H](O)c2c(C)onc2C)c3)c2ccccc2)cc1,495.22783,[M+H]+,60.0,val,Cc1ccc([C@@H](NC(=O)Cc2ccc3oc([C@@H](O)c4c(C)noc4C)cc3c2)c2ccccc2)c(C)c1 +498441,Cc1cc(C)c([C@@H](NC(=O)Cc2cc3c(cc2)oc([C@@H](O)c2c(C)onc2C)c3)c2ccccc2)cc1,495.22783,[M+H]+,15.0,val,Cc1ccc([C@@H](NC(=O)Cc2ccc3oc([C@@H](O)c4c(C)noc4C)cc3c2)c2ccccc2)c(C)c1 +498442,Cc1cc(C)c([C@@H](NC(=O)Cc2cc3c(cc2)oc([C@@H](O)c2c(C)onc2C)c3)c2ccccc2)cc1,495.22783,[M+H]+,20.0,val,Cc1ccc([C@@H](NC(=O)Cc2ccc3oc([C@@H](O)c4c(C)noc4C)cc3c2)c2ccccc2)c(C)c1 +498443,COc1ccc(C(CC(=O)N2CCCC2)c2c3oc(=O)cc(-c4ccccc4)c3c(OC)cc2OC)cc1,514.22241,[M+H]+,20.0,val,COc1ccc(C(CC(=O)N2CCCC2)c2c(OC)cc(OC)c3c(-c4ccccc4)cc(=O)oc23)cc1 +498444,COc1ccc(C(CC(=O)N2CCCC2)c2c3oc(=O)cc(-c4ccccc4)c3c(OC)cc2OC)cc1,514.22241,[M+H]+,20.0,val,COc1ccc(C(CC(=O)N2CCCC2)c2c(OC)cc(OC)c3c(-c4ccccc4)cc(=O)oc23)cc1 +498445,COc1ccc(C(CC(=O)N2CCCC2)c2c3oc(=O)cc(-c4ccccc4)c3c(OC)cc2OC)cc1,514.22241,[M+H]+,60.0,val,COc1ccc(C(CC(=O)N2CCCC2)c2c(OC)cc(OC)c3c(-c4ccccc4)cc(=O)oc23)cc1 +498446,COc1ccc(C(CC(=O)N2CCCC2)c2c3oc(=O)cc(-c4ccccc4)c3c(OC)cc2OC)cc1,514.22241,[M+H]+,15.0,val,COc1ccc(C(CC(=O)N2CCCC2)c2c(OC)cc(OC)c3c(-c4ccccc4)cc(=O)oc23)cc1 +498447,COc1ccc(C(CC(=O)N2CCCC2)c2c3oc(=O)cc(-c4ccccc4)c3c(OC)cc2OC)cc1,514.22241,[M+H]+,20.0,val,COc1ccc(C(CC(=O)N2CCCC2)c2c(OC)cc(OC)c3c(-c4ccccc4)cc(=O)oc23)cc1 +498448,CC(=O)OC1C(OC(=O)c2ccccc2)C2C(C)(C)CCC(OC(C)=O)C2(C)C23CCC(C)(C2)C(=O)CC13,542.31123,[M+NH4]+,20.0,val,CC(=O)OC1C(OC(=O)c2ccccc2)C2C(C)(C)CCC(OC(C)=O)C2(C)C23CCC(C)(C2)C(=O)CC13 +498449,CC(=O)OC1C(OC(=O)c2ccccc2)C2C(C)(C)CCC(OC(C)=O)C2(C)C23CCC(C)(C2)C(=O)CC13,542.31123,[M+NH4]+,20.0,val,CC(=O)OC1C(OC(=O)c2ccccc2)C2C(C)(C)CCC(OC(C)=O)C2(C)C23CCC(C)(C2)C(=O)CC13 +498450,CC(=O)OC1C(OC(=O)c2ccccc2)C2C(C)(C)CCC(OC(C)=O)C2(C)C23CCC(C)(C2)C(=O)CC13,542.31123,[M+NH4]+,60.0,val,CC(=O)OC1C(OC(=O)c2ccccc2)C2C(C)(C)CCC(OC(C)=O)C2(C)C23CCC(C)(C2)C(=O)CC13 +498451,CC(=O)OC1C(OC(=O)c2ccccc2)C2C(C)(C)CCC(OC(C)=O)C2(C)C23CCC(C)(C2)C(=O)CC13,542.31123,[M+NH4]+,15.0,val,CC(=O)OC1C(OC(=O)c2ccccc2)C2C(C)(C)CCC(OC(C)=O)C2(C)C23CCC(C)(C2)C(=O)CC13 +498452,CC(=O)OC1C(OC(=O)c2ccccc2)C2C(C)(C)CCC(OC(C)=O)C2(C)C23CCC(C)(C2)C(=O)CC13,542.31123,[M+NH4]+,20.0,val,CC(=O)OC1C(OC(=O)c2ccccc2)C2C(C)(C)CCC(OC(C)=O)C2(C)C23CCC(C)(C2)C(=O)CC13 +498453,CC(=O)OC1C(OC(=O)c2ccccc2)C2C(C)(C)CCC(OC(C)=O)C2(C)C23CCC(C)(C2)C(=O)CC13,542.31123,[M+NH4]+,60.0,val,CC(=O)OC1C(OC(=O)c2ccccc2)C2C(C)(C)CCC(OC(C)=O)C2(C)C23CCC(C)(C2)C(=O)CC13 +498454,CC(=O)OC1C(OC(=O)c2ccccc2)C2C(C)(C)CCC(OC(C)=O)C2(C)C23CCC(C)(C2)C(=O)CC13,542.31123,[M+NH4]+,15.0,val,CC(=O)OC1C(OC(=O)c2ccccc2)C2C(C)(C)CCC(OC(C)=O)C2(C)C23CCC(C)(C2)C(=O)CC13 +498455,CC(=O)OC1C(OC(=O)c2ccccc2)C2C(C)(C)CCC(OC(C)=O)C2(C)C23CCC(C)(C2)C(=O)CC13,542.31123,[M+NH4]+,20.0,val,CC(=O)OC1C(OC(=O)c2ccccc2)C2C(C)(C)CCC(OC(C)=O)C2(C)C23CCC(C)(C2)C(=O)CC13 +498456,COC[C@]12CN(C)C3[C@@H]4[C@H](OC)[C@H]1[C@@]3([C@@H](OC)C[C@H]2O)[C@@H]1C[C@@]2(O)[C@H](OC(=O)c3ccccc3)[C@@H]1[C@]4(O)[C@@H](O)[C@@H]2OC,634.2869,[M+FA]-,20.0,val,COC[C@]12CN(C)C3[C@@H]4[C@H](OC)[C@H]1[C@@]3([C@@H](OC)C[C@H]2O)[C@@H]1C[C@@]2(O)[C@H](OC(=O)c3ccccc3)[C@@H]1[C@]4(O)[C@@H](O)[C@@H]2OC +498457,COC[C@]12CN(C)C3[C@@H]4[C@H](OC)[C@H]1[C@@]3([C@@H](OC)C[C@H]2O)[C@@H]1C[C@@]2(O)[C@H](OC(=O)c3ccccc3)[C@@H]1[C@]4(O)[C@@H](O)[C@@H]2OC,634.2869,[M+FA]-,20.0,val,COC[C@]12CN(C)C3[C@@H]4[C@H](OC)[C@H]1[C@@]3([C@@H](OC)C[C@H]2O)[C@@H]1C[C@@]2(O)[C@H](OC(=O)c3ccccc3)[C@@H]1[C@]4(O)[C@@H](O)[C@@H]2OC +498458,COC[C@]12CN(C)C3[C@@H]4[C@H](OC)[C@H]1[C@@]3([C@@H](OC)C[C@H]2O)[C@@H]1C[C@@]2(O)[C@H](OC(=O)c3ccccc3)[C@@H]1[C@]4(O)[C@@H](O)[C@@H]2OC,634.2869,[M+FA]-,20.0,val,COC[C@]12CN(C)C3[C@@H]4[C@H](OC)[C@H]1[C@@]3([C@@H](OC)C[C@H]2O)[C@@H]1C[C@@]2(O)[C@H](OC(=O)c3ccccc3)[C@@H]1[C@]4(O)[C@@H](O)[C@@H]2OC +498459,COC[C@]12CN(C)C3[C@@H]4[C@H](OC)[C@H]1[C@@]3([C@@H](OC)C[C@H]2O)[C@@H]1C[C@@]2(O)[C@H](OC(=O)c3ccccc3)[C@@H]1[C@]4(O)[C@@H](O)[C@@H]2OC,590.29597,[M+H]+,20.0,val,COC[C@]12CN(C)C3[C@@H]4[C@H](OC)[C@H]1[C@@]3([C@@H](OC)C[C@H]2O)[C@@H]1C[C@@]2(O)[C@H](OC(=O)c3ccccc3)[C@@H]1[C@]4(O)[C@@H](O)[C@@H]2OC +498460,COC[C@]12CN(C)C3[C@@H]4[C@H](OC)[C@H]1[C@@]3([C@@H](OC)C[C@H]2O)[C@@H]1C[C@@]2(O)[C@H](OC(=O)c3ccccc3)[C@@H]1[C@]4(O)[C@@H](O)[C@@H]2OC,590.29597,[M+H]+,20.0,val,COC[C@]12CN(C)C3[C@@H]4[C@H](OC)[C@H]1[C@@]3([C@@H](OC)C[C@H]2O)[C@@H]1C[C@@]2(O)[C@H](OC(=O)c3ccccc3)[C@@H]1[C@]4(O)[C@@H](O)[C@@H]2OC +498461,COC[C@]12CN(C)C3[C@@H]4[C@H](OC)[C@H]1[C@@]3([C@@H](OC)C[C@H]2O)[C@@H]1C[C@@]2(O)[C@H](OC(=O)c3ccccc3)[C@@H]1[C@]4(O)[C@@H](O)[C@@H]2OC,590.29597,[M+H]+,60.0,val,COC[C@]12CN(C)C3[C@@H]4[C@H](OC)[C@H]1[C@@]3([C@@H](OC)C[C@H]2O)[C@@H]1C[C@@]2(O)[C@H](OC(=O)c3ccccc3)[C@@H]1[C@]4(O)[C@@H](O)[C@@H]2OC +498462,COC[C@]12CN(C)C3[C@@H]4[C@H](OC)[C@H]1[C@@]3([C@@H](OC)C[C@H]2O)[C@@H]1C[C@@]2(O)[C@H](OC(=O)c3ccccc3)[C@@H]1[C@]4(O)[C@@H](O)[C@@H]2OC,590.29597,[M+H]+,20.0,val,COC[C@]12CN(C)C3[C@@H]4[C@H](OC)[C@H]1[C@@]3([C@@H](OC)C[C@H]2O)[C@@H]1C[C@@]2(O)[C@H](OC(=O)c3ccccc3)[C@@H]1[C@]4(O)[C@@H](O)[C@@H]2OC +498463,COC[C@]12CN(C)C3[C@@H]4[C@H](OC)[C@H]1[C@@]3([C@@H](OC)C[C@H]2O)[C@@H]1C[C@@]2(O)[C@H](OC(=O)c3ccccc3)[C@@H]1[C@]4(O)[C@@H](O)[C@@H]2OC,590.29597,[M+H]+,60.0,val,COC[C@]12CN(C)C3[C@@H]4[C@H](OC)[C@H]1[C@@]3([C@@H](OC)C[C@H]2O)[C@@H]1C[C@@]2(O)[C@H](OC(=O)c3ccccc3)[C@@H]1[C@]4(O)[C@@H](O)[C@@H]2OC +498464,COC[C@]12CN(C)C3[C@@H]4[C@H](OC)[C@H]1[C@@]3([C@@H](OC)C[C@H]2O)[C@@H]1C[C@@]2(O)[C@H](OC(=O)c3ccccc3)[C@@H]1[C@]4(O)[C@@H](O)[C@@H]2OC,590.29597,[M+H]+,20.0,val,COC[C@]12CN(C)C3[C@@H]4[C@H](OC)[C@H]1[C@@]3([C@@H](OC)C[C@H]2O)[C@@H]1C[C@@]2(O)[C@H](OC(=O)c3ccccc3)[C@@H]1[C@]4(O)[C@@H](O)[C@@H]2OC +498465,CC(=O)NC(C(=O)NC(C(=O)NC(CC(C)C)C(O)CC(=O)NC(C)C(=O)NC(CC(C)CO)C(O)CC(=O)O)C(C)C)C(C)C,658.40327,[M-H]-,20.0,val,CC(=O)NC(C(=O)NC(C(=O)NC(CC(C)C)C(O)CC(=O)NC(C)C(=O)NC(CC(C)CO)C(O)CC(=O)O)C(C)C)C(C)C +498466,CC(=O)NC(C(=O)NC(C(=O)NC(CC(C)C)C(O)CC(=O)NC(C)C(=O)NC(CC(C)CO)C(O)CC(=O)O)C(C)C)C(C)C,658.40327,[M-H]-,20.0,val,CC(=O)NC(C(=O)NC(C(=O)NC(CC(C)C)C(O)CC(=O)NC(C)C(=O)NC(CC(C)CO)C(O)CC(=O)O)C(C)C)C(C)C +498467,CC(=O)NC(C(=O)NC(C(=O)NC(CC(C)C)C(O)CC(=O)NC(C)C(=O)NC(CC(C)CO)C(O)CC(=O)O)C(C)C)C(C)C,658.40327,[M-H]-,60.0,val,CC(=O)NC(C(=O)NC(C(=O)NC(CC(C)C)C(O)CC(=O)NC(C)C(=O)NC(CC(C)CO)C(O)CC(=O)O)C(C)C)C(C)C +498468,CC(=O)NC(C(=O)NC(C(=O)NC(CC(C)C)C(O)CC(=O)NC(C)C(=O)NC(CC(C)CO)C(O)CC(=O)O)C(C)C)C(C)C,658.40327,[M-H]-,45.0,val,CC(=O)NC(C(=O)NC(C(=O)NC(CC(C)C)C(O)CC(=O)NC(C)C(=O)NC(CC(C)CO)C(O)CC(=O)O)C(C)C)C(C)C +498469,CC(=O)NC(C(=O)NC(C(=O)NC(CC(C)C)C(O)CC(=O)NC(C)C(=O)NC(CC(C)CO)C(O)CC(=O)O)C(C)C)C(C)C,658.40327,[M-H]-,60.0,val,CC(=O)NC(C(=O)NC(C(=O)NC(CC(C)C)C(O)CC(=O)NC(C)C(=O)NC(CC(C)CO)C(O)CC(=O)O)C(C)C)C(C)C +498470,CC(=O)NC(C(=O)NC(C(=O)NC(CC(C)C)C(O)CC(=O)NC(C)C(=O)NC(CC(C)CO)C(O)CC(=O)O)C(C)C)C(C)C,658.40327,[M-H]-,45.0,val,CC(=O)NC(C(=O)NC(C(=O)NC(CC(C)C)C(O)CC(=O)NC(C)C(=O)NC(CC(C)CO)C(O)CC(=O)O)C(C)C)C(C)C +498471,CC(=O)NC(C(=O)NC(C(=O)NC(CC(C)C)C(O)CC(=O)NC(C)C(=O)NC(CC(C)CO)C(O)CC(=O)O)C(C)C)C(C)C,694.37994,[M+Cl]-,20.0,val,CC(=O)NC(C(=O)NC(C(=O)NC(CC(C)C)C(O)CC(=O)NC(C)C(=O)NC(CC(C)CO)C(O)CC(=O)O)C(C)C)C(C)C +498472,CC(=O)NC(C(=O)NC(C(=O)NC(CC(C)C)C(O)CC(=O)NC(C)C(=O)NC(CC(C)CO)C(O)CC(=O)O)C(C)C)C(C)C,694.37994,[M+Cl]-,20.0,val,CC(=O)NC(C(=O)NC(C(=O)NC(CC(C)C)C(O)CC(=O)NC(C)C(=O)NC(CC(C)CO)C(O)CC(=O)O)C(C)C)C(C)C +498473,CC(=O)NC(C(=O)NC(C(=O)NC(CC(C)C)C(O)CC(=O)NC(C)C(=O)NC(CC(C)CO)C(O)CC(=O)O)C(C)C)C(C)C,694.37994,[M+Cl]-,60.0,val,CC(=O)NC(C(=O)NC(C(=O)NC(CC(C)C)C(O)CC(=O)NC(C)C(=O)NC(CC(C)CO)C(O)CC(=O)O)C(C)C)C(C)C +498474,CC(=O)NC(C(=O)NC(C(=O)NC(CC(C)C)C(O)CC(=O)NC(C)C(=O)NC(CC(C)CO)C(O)CC(=O)O)C(C)C)C(C)C,660.41782,[M+H]+,20.0,val,CC(=O)NC(C(=O)NC(C(=O)NC(CC(C)C)C(O)CC(=O)NC(C)C(=O)NC(CC(C)CO)C(O)CC(=O)O)C(C)C)C(C)C +498475,CC(=O)NC(C(=O)NC(C(=O)NC(CC(C)C)C(O)CC(=O)NC(C)C(=O)NC(CC(C)CO)C(O)CC(=O)O)C(C)C)C(C)C,660.41782,[M+H]+,20.0,val,CC(=O)NC(C(=O)NC(C(=O)NC(CC(C)C)C(O)CC(=O)NC(C)C(=O)NC(CC(C)CO)C(O)CC(=O)O)C(C)C)C(C)C +498476,CC(=O)NC(C(=O)NC(C(=O)NC(CC(C)C)C(O)CC(=O)NC(C)C(=O)NC(CC(C)CO)C(O)CC(=O)O)C(C)C)C(C)C,660.41782,[M+H]+,60.0,val,CC(=O)NC(C(=O)NC(C(=O)NC(CC(C)C)C(O)CC(=O)NC(C)C(=O)NC(CC(C)CO)C(O)CC(=O)O)C(C)C)C(C)C +498477,CC(=O)NC(C(=O)NC(C(=O)NC(CC(C)C)C(O)CC(=O)NC(C)C(=O)NC(CC(C)CO)C(O)CC(=O)O)C(C)C)C(C)C,660.41782,[M+H]+,30.0,val,CC(=O)NC(C(=O)NC(C(=O)NC(CC(C)C)C(O)CC(=O)NC(C)C(=O)NC(CC(C)CO)C(O)CC(=O)O)C(C)C)C(C)C +498478,CC(=O)NC(C(=O)NC(C(=O)NC(CC(C)C)C(O)CC(=O)NC(C)C(=O)NC(CC(C)CO)C(O)CC(=O)O)C(C)C)C(C)C,660.41782,[M+H]+,20.0,val,CC(=O)NC(C(=O)NC(C(=O)NC(CC(C)C)C(O)CC(=O)NC(C)C(=O)NC(CC(C)CO)C(O)CC(=O)O)C(C)C)C(C)C +498479,CC(=O)NC(C(=O)NC(C(=O)NC(CC(C)C)C(O)CC(=O)NC(C)C(=O)NC(CC(C)CO)C(O)CC(=O)O)C(C)C)C(C)C,660.41782,[M+H]+,60.0,val,CC(=O)NC(C(=O)NC(C(=O)NC(CC(C)C)C(O)CC(=O)NC(C)C(=O)NC(CC(C)CO)C(O)CC(=O)O)C(C)C)C(C)C +498480,CC(=O)NC(C(=O)NC(C(=O)NC(CC(C)C)C(O)CC(=O)NC(C)C(=O)NC(CC(C)CO)C(O)CC(=O)O)C(C)C)C(C)C,660.41782,[M+H]+,30.0,val,CC(=O)NC(C(=O)NC(C(=O)NC(CC(C)C)C(O)CC(=O)NC(C)C(=O)NC(CC(C)CO)C(O)CC(=O)O)C(C)C)C(C)C +498481,CC(=O)NC(C(=O)NC(C(=O)NC(CC(C)C)C(O)CC(=O)NC(C)C(=O)NC(CC(C)CO)C(O)CC(=O)O)C(C)C)C(C)C,660.41782,[M+H]+,20.0,val,CC(=O)NC(C(=O)NC(C(=O)NC(CC(C)C)C(O)CC(=O)NC(C)C(=O)NC(CC(C)CO)C(O)CC(=O)O)C(C)C)C(C)C +498482,CC(=O)NC(C(=O)NC(C(=O)NC(CC(C)C)C(O)CC(=O)NC(C)C(=O)NC(CC(C)CO)C(O)CC(=O)O)C(C)C)C(C)C,677.44437,[M+NH4]+,20.0,val,CC(=O)NC(C(=O)NC(C(=O)NC(CC(C)C)C(O)CC(=O)NC(C)C(=O)NC(CC(C)CO)C(O)CC(=O)O)C(C)C)C(C)C +498483,CC(=O)NC(C(=O)NC(C(=O)NC(CC(C)C)C(O)CC(=O)NC(C)C(=O)NC(CC(C)CO)C(O)CC(=O)O)C(C)C)C(C)C,677.44437,[M+NH4]+,20.0,val,CC(=O)NC(C(=O)NC(C(=O)NC(CC(C)C)C(O)CC(=O)NC(C)C(=O)NC(CC(C)CO)C(O)CC(=O)O)C(C)C)C(C)C +498484,CC(=O)NC(C(=O)NC(C(=O)NC(CC(C)C)C(O)CC(=O)NC(C)C(=O)NC(CC(C)CO)C(O)CC(=O)O)C(C)C)C(C)C,677.44437,[M+NH4]+,60.0,val,CC(=O)NC(C(=O)NC(C(=O)NC(CC(C)C)C(O)CC(=O)NC(C)C(=O)NC(CC(C)CO)C(O)CC(=O)O)C(C)C)C(C)C +498485,CC(=O)NC(C(=O)NC(C(=O)NC(CC(C)C)C(O)CC(=O)NC(C)C(=O)NC(CC(C)CO)C(O)CC(=O)O)C(C)C)C(C)C,677.44437,[M+NH4]+,30.0,val,CC(=O)NC(C(=O)NC(C(=O)NC(CC(C)C)C(O)CC(=O)NC(C)C(=O)NC(CC(C)CO)C(O)CC(=O)O)C(C)C)C(C)C +498486,CC(=O)NC(C(=O)NC(C(=O)NC(CC(C)C)C(O)CC(=O)NC(C)C(=O)NC(CC(C)CO)C(O)CC(=O)O)C(C)C)C(C)C,677.44437,[M+NH4]+,20.0,val,CC(=O)NC(C(=O)NC(C(=O)NC(CC(C)C)C(O)CC(=O)NC(C)C(=O)NC(CC(C)CO)C(O)CC(=O)O)C(C)C)C(C)C +498487,CCOc1ccc(-n2c([C@@H](C)N(Cc3cnccc3)C(=O)Cc3cc(C(F)(F)F)c(F)cc3)nc3c(cccn3)c2=O)cc1,604.19773,[M-H]-,20.0,val,CCOc1ccc(-n2c([C@@H](C)N(Cc3cccnc3)C(=O)Cc3ccc(F)c(C(F)(F)F)c3)nc3ncccc3c2=O)cc1 +498488,CCOc1ccc(-n2c([C@@H](C)N(Cc3cnccc3)C(=O)Cc3cc(C(F)(F)F)c(F)cc3)nc3c(cccn3)c2=O)cc1,604.19773,[M-H]-,20.0,val,CCOc1ccc(-n2c([C@@H](C)N(Cc3cccnc3)C(=O)Cc3ccc(F)c(C(F)(F)F)c3)nc3ncccc3c2=O)cc1 +498489,CCOc1ccc(-n2c([C@@H](C)N(Cc3cnccc3)C(=O)Cc3cc(C(F)(F)F)c(F)cc3)nc3c(cccn3)c2=O)cc1,604.19773,[M-H]-,60.0,val,CCOc1ccc(-n2c([C@@H](C)N(Cc3cccnc3)C(=O)Cc3ccc(F)c(C(F)(F)F)c3)nc3ncccc3c2=O)cc1 +498490,CCOc1ccc(-n2c([C@@H](C)N(Cc3cnccc3)C(=O)Cc3cc(C(F)(F)F)c(F)cc3)nc3c(cccn3)c2=O)cc1,604.19773,[M-H]-,20.0,val,CCOc1ccc(-n2c([C@@H](C)N(Cc3cccnc3)C(=O)Cc3ccc(F)c(C(F)(F)F)c3)nc3ncccc3c2=O)cc1 +498491,CCOc1ccc(-n2c([C@@H](C)N(Cc3cnccc3)C(=O)Cc3cc(C(F)(F)F)c(F)cc3)nc3c(cccn3)c2=O)cc1,604.19773,[M-H]-,45.0,val,CCOc1ccc(-n2c([C@@H](C)N(Cc3cccnc3)C(=O)Cc3ccc(F)c(C(F)(F)F)c3)nc3ncccc3c2=O)cc1 +498492,CCOc1ccc(-n2c([C@@H](C)N(Cc3cnccc3)C(=O)Cc3cc(C(F)(F)F)c(F)cc3)nc3c(cccn3)c2=O)cc1,604.19773,[M-H]-,60.0,val,CCOc1ccc(-n2c([C@@H](C)N(Cc3cccnc3)C(=O)Cc3ccc(F)c(C(F)(F)F)c3)nc3ncccc3c2=O)cc1 +498493,CCOc1ccc(-n2c([C@@H](C)N(Cc3cnccc3)C(=O)Cc3cc(C(F)(F)F)c(F)cc3)nc3c(cccn3)c2=O)cc1,604.19773,[M-H]-,20.0,val,CCOc1ccc(-n2c([C@@H](C)N(Cc3cccnc3)C(=O)Cc3ccc(F)c(C(F)(F)F)c3)nc3ncccc3c2=O)cc1 +498494,CCOc1ccc(-n2c([C@@H](C)N(Cc3cnccc3)C(=O)Cc3cc(C(F)(F)F)c(F)cc3)nc3c(cccn3)c2=O)cc1,604.19773,[M-H]-,45.0,val,CCOc1ccc(-n2c([C@@H](C)N(Cc3cccnc3)C(=O)Cc3ccc(F)c(C(F)(F)F)c3)nc3ncccc3c2=O)cc1 +498495,CCOc1ccc(-n2c([C@@H](C)N(Cc3cnccc3)C(=O)Cc3cc(C(F)(F)F)c(F)cc3)nc3c(cccn3)c2=O)cc1,650.20321,[M+FA]-,20.0,val,CCOc1ccc(-n2c([C@@H](C)N(Cc3cccnc3)C(=O)Cc3ccc(F)c(C(F)(F)F)c3)nc3ncccc3c2=O)cc1 +498496,CCOc1ccc(-n2c([C@@H](C)N(Cc3cnccc3)C(=O)Cc3cc(C(F)(F)F)c(F)cc3)nc3c(cccn3)c2=O)cc1,650.20321,[M+FA]-,20.0,val,CCOc1ccc(-n2c([C@@H](C)N(Cc3cccnc3)C(=O)Cc3ccc(F)c(C(F)(F)F)c3)nc3ncccc3c2=O)cc1 +498497,CCOc1ccc(-n2c([C@@H](C)N(Cc3cnccc3)C(=O)Cc3cc(C(F)(F)F)c(F)cc3)nc3c(cccn3)c2=O)cc1,650.20321,[M+FA]-,60.0,val,CCOc1ccc(-n2c([C@@H](C)N(Cc3cccnc3)C(=O)Cc3ccc(F)c(C(F)(F)F)c3)nc3ncccc3c2=O)cc1 +498498,CCOc1ccc(-n2c([C@@H](C)N(Cc3cnccc3)C(=O)Cc3cc(C(F)(F)F)c(F)cc3)nc3c(cccn3)c2=O)cc1,650.20321,[M+FA]-,15.0,val,CCOc1ccc(-n2c([C@@H](C)N(Cc3cccnc3)C(=O)Cc3ccc(F)c(C(F)(F)F)c3)nc3ncccc3c2=O)cc1 +498499,CCOc1ccc(-n2c([C@@H](C)N(Cc3cnccc3)C(=O)Cc3cc(C(F)(F)F)c(F)cc3)nc3c(cccn3)c2=O)cc1,650.20321,[M+FA]-,20.0,val,CCOc1ccc(-n2c([C@@H](C)N(Cc3cccnc3)C(=O)Cc3ccc(F)c(C(F)(F)F)c3)nc3ncccc3c2=O)cc1 +498500,CCOc1ccc(-n2c([C@@H](C)N(Cc3cnccc3)C(=O)Cc3cc(C(F)(F)F)c(F)cc3)nc3c(cccn3)c2=O)cc1,606.21228,[M+H]+,20.0,val,CCOc1ccc(-n2c([C@@H](C)N(Cc3cccnc3)C(=O)Cc3ccc(F)c(C(F)(F)F)c3)nc3ncccc3c2=O)cc1 +498501,CCOc1ccc(-n2c([C@@H](C)N(Cc3cnccc3)C(=O)Cc3cc(C(F)(F)F)c(F)cc3)nc3c(cccn3)c2=O)cc1,606.21228,[M+H]+,20.0,val,CCOc1ccc(-n2c([C@@H](C)N(Cc3cccnc3)C(=O)Cc3ccc(F)c(C(F)(F)F)c3)nc3ncccc3c2=O)cc1 +498502,CCOc1ccc(-n2c([C@@H](C)N(Cc3cnccc3)C(=O)Cc3cc(C(F)(F)F)c(F)cc3)nc3c(cccn3)c2=O)cc1,606.21228,[M+H]+,60.0,val,CCOc1ccc(-n2c([C@@H](C)N(Cc3cccnc3)C(=O)Cc3ccc(F)c(C(F)(F)F)c3)nc3ncccc3c2=O)cc1 +498503,CCOc1ccc(-n2c([C@@H](C)N(Cc3cnccc3)C(=O)Cc3cc(C(F)(F)F)c(F)cc3)nc3c(cccn3)c2=O)cc1,606.21228,[M+H]+,30.0,val,CCOc1ccc(-n2c([C@@H](C)N(Cc3cccnc3)C(=O)Cc3ccc(F)c(C(F)(F)F)c3)nc3ncccc3c2=O)cc1 +498504,CCOc1ccc(-n2c([C@@H](C)N(Cc3cnccc3)C(=O)Cc3cc(C(F)(F)F)c(F)cc3)nc3c(cccn3)c2=O)cc1,606.21228,[M+H]+,20.0,val,CCOc1ccc(-n2c([C@@H](C)N(Cc3cccnc3)C(=O)Cc3ccc(F)c(C(F)(F)F)c3)nc3ncccc3c2=O)cc1 +498505,CCOc1ccc(-n2c([C@@H](C)N(Cc3cnccc3)C(=O)Cc3cc(C(F)(F)F)c(F)cc3)nc3c(cccn3)c2=O)cc1,606.21228,[M+H]+,60.0,val,CCOc1ccc(-n2c([C@@H](C)N(Cc3cccnc3)C(=O)Cc3ccc(F)c(C(F)(F)F)c3)nc3ncccc3c2=O)cc1 +498506,CCOc1ccc(-n2c([C@@H](C)N(Cc3cnccc3)C(=O)Cc3cc(C(F)(F)F)c(F)cc3)nc3c(cccn3)c2=O)cc1,606.21228,[M+H]+,30.0,val,CCOc1ccc(-n2c([C@@H](C)N(Cc3cccnc3)C(=O)Cc3ccc(F)c(C(F)(F)F)c3)nc3ncccc3c2=O)cc1 +498507,CCOc1ccc(-n2c([C@@H](C)N(Cc3cnccc3)C(=O)Cc3cc(C(F)(F)F)c(F)cc3)nc3c(cccn3)c2=O)cc1,606.21228,[M+H]+,20.0,val,CCOc1ccc(-n2c([C@@H](C)N(Cc3cccnc3)C(=O)Cc3ccc(F)c(C(F)(F)F)c3)nc3ncccc3c2=O)cc1 +498508,CCOc1ccc(-n2c([C@@H](C)N(Cc3cnccc3)C(=O)Cc3cc(C(F)(F)F)c(F)cc3)nc3c(cccn3)c2=O)cc1,606.21228,[M+H]+,20.0,val,CCOc1ccc(-n2c([C@@H](C)N(Cc3cccnc3)C(=O)Cc3ccc(F)c(C(F)(F)F)c3)nc3ncccc3c2=O)cc1 +498509,CCOc1ccc(-n2c([C@@H](C)N(Cc3cnccc3)C(=O)Cc3cc(C(F)(F)F)c(F)cc3)nc3c(cccn3)c2=O)cc1,606.21228,[M+H]+,20.0,val,CCOc1ccc(-n2c([C@@H](C)N(Cc3cccnc3)C(=O)Cc3ccc(F)c(C(F)(F)F)c3)nc3ncccc3c2=O)cc1 +498510,CCOc1ccc(-n2c([C@@H](C)N(Cc3cnccc3)C(=O)Cc3cc(C(F)(F)F)c(F)cc3)nc3c(cccn3)c2=O)cc1,606.21228,[M+H]+,60.0,val,CCOc1ccc(-n2c([C@@H](C)N(Cc3cccnc3)C(=O)Cc3ccc(F)c(C(F)(F)F)c3)nc3ncccc3c2=O)cc1 +498511,CCOc1ccc(-n2c([C@@H](C)N(Cc3cnccc3)C(=O)Cc3cc(C(F)(F)F)c(F)cc3)nc3c(cccn3)c2=O)cc1,606.21228,[M+H]+,30.0,val,CCOc1ccc(-n2c([C@@H](C)N(Cc3cccnc3)C(=O)Cc3ccc(F)c(C(F)(F)F)c3)nc3ncccc3c2=O)cc1 +498512,CCOc1ccc(-n2c([C@@H](C)N(Cc3cnccc3)C(=O)Cc3cc(C(F)(F)F)c(F)cc3)nc3c(cccn3)c2=O)cc1,606.21228,[M+H]+,20.0,val,CCOc1ccc(-n2c([C@@H](C)N(Cc3cccnc3)C(=O)Cc3ccc(F)c(C(F)(F)F)c3)nc3ncccc3c2=O)cc1 +498513,CCOc1ccc(-n2c([C@@H](C)N(Cc3cnccc3)C(=O)Cc3cc(C(F)(F)F)c(F)cc3)nc3c(cccn3)c2=O)cc1,606.21228,[M+H]+,60.0,val,CCOc1ccc(-n2c([C@@H](C)N(Cc3cccnc3)C(=O)Cc3ccc(F)c(C(F)(F)F)c3)nc3ncccc3c2=O)cc1 +498514,CCOc1ccc(-n2c([C@@H](C)N(Cc3cnccc3)C(=O)Cc3cc(C(F)(F)F)c(F)cc3)nc3c(cccn3)c2=O)cc1,606.21228,[M+H]+,30.0,val,CCOc1ccc(-n2c([C@@H](C)N(Cc3cccnc3)C(=O)Cc3ccc(F)c(C(F)(F)F)c3)nc3ncccc3c2=O)cc1 +498515,CCOc1ccc(-n2c([C@@H](C)N(Cc3cnccc3)C(=O)Cc3cc(C(F)(F)F)c(F)cc3)nc3c(cccn3)c2=O)cc1,606.21228,[M+H]+,20.0,val,CCOc1ccc(-n2c([C@@H](C)N(Cc3cccnc3)C(=O)Cc3ccc(F)c(C(F)(F)F)c3)nc3ncccc3c2=O)cc1 +498516,CCOc1ccc(-n2c([C@@H](C)N(Cc3cnccc3)C(=O)Cc3cc(C(F)(F)F)c(F)cc3)nc3c(cccn3)c2=O)cc1,606.21228,[M+H]+,20.0,val,CCOc1ccc(-n2c([C@@H](C)N(Cc3cccnc3)C(=O)Cc3ccc(F)c(C(F)(F)F)c3)nc3ncccc3c2=O)cc1 +498517,CCOc1ccc(-n2c([C@@H](C)N(Cc3cnccc3)C(=O)Cc3cc(C(F)(F)F)c(F)cc3)nc3c(cccn3)c2=O)cc1,606.21228,[M+H]+,20.0,val,CCOc1ccc(-n2c([C@@H](C)N(Cc3cccnc3)C(=O)Cc3ccc(F)c(C(F)(F)F)c3)nc3ncccc3c2=O)cc1 +498518,CCOc1ccc(-n2c([C@@H](C)N(Cc3cnccc3)C(=O)Cc3cc(C(F)(F)F)c(F)cc3)nc3c(cccn3)c2=O)cc1,606.21228,[M+H]+,60.0,val,CCOc1ccc(-n2c([C@@H](C)N(Cc3cccnc3)C(=O)Cc3ccc(F)c(C(F)(F)F)c3)nc3ncccc3c2=O)cc1 +498519,CCOc1ccc(-n2c([C@@H](C)N(Cc3cnccc3)C(=O)Cc3cc(C(F)(F)F)c(F)cc3)nc3c(cccn3)c2=O)cc1,606.21228,[M+H]+,30.0,val,CCOc1ccc(-n2c([C@@H](C)N(Cc3cccnc3)C(=O)Cc3ccc(F)c(C(F)(F)F)c3)nc3ncccc3c2=O)cc1 +498520,CCOc1ccc(-n2c([C@@H](C)N(Cc3cnccc3)C(=O)Cc3cc(C(F)(F)F)c(F)cc3)nc3c(cccn3)c2=O)cc1,606.21228,[M+H]+,20.0,val,CCOc1ccc(-n2c([C@@H](C)N(Cc3cccnc3)C(=O)Cc3ccc(F)c(C(F)(F)F)c3)nc3ncccc3c2=O)cc1 +498521,CCOc1ccc(-n2c([C@@H](C)N(Cc3cnccc3)C(=O)Cc3cc(C(F)(F)F)c(F)cc3)nc3c(cccn3)c2=O)cc1,606.21228,[M+H]+,60.0,val,CCOc1ccc(-n2c([C@@H](C)N(Cc3cccnc3)C(=O)Cc3ccc(F)c(C(F)(F)F)c3)nc3ncccc3c2=O)cc1 +498522,CCOc1ccc(-n2c([C@@H](C)N(Cc3cnccc3)C(=O)Cc3cc(C(F)(F)F)c(F)cc3)nc3c(cccn3)c2=O)cc1,606.21228,[M+H]+,30.0,val,CCOc1ccc(-n2c([C@@H](C)N(Cc3cccnc3)C(=O)Cc3ccc(F)c(C(F)(F)F)c3)nc3ncccc3c2=O)cc1 +498523,CCOc1ccc(-n2c([C@@H](C)N(Cc3cnccc3)C(=O)Cc3cc(C(F)(F)F)c(F)cc3)nc3c(cccn3)c2=O)cc1,606.21228,[M+H]+,20.0,val,CCOc1ccc(-n2c([C@@H](C)N(Cc3cccnc3)C(=O)Cc3ccc(F)c(C(F)(F)F)c3)nc3ncccc3c2=O)cc1 +498524,COc1c([C@@H](c2ccccc2)[C@@](O)(CCN(C)C)c2cccc3ccccc23)cc2cc(Br)ccc2n1,555.16417,[M+H]+,20.0,val,COc1nc2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2ccccc12 +498525,COc1c([C@@H](c2ccccc2)[C@@](O)(CCN(C)C)c2cccc3ccccc23)cc2cc(Br)ccc2n1,555.16417,[M+H]+,20.0,val,COc1nc2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2ccccc12 +498526,COc1c([C@@H](c2ccccc2)[C@@](O)(CCN(C)C)c2cccc3ccccc23)cc2cc(Br)ccc2n1,555.16417,[M+H]+,15.0,val,COc1nc2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2ccccc12 +498527,COc1c([C@@H](c2ccccc2)[C@@](O)(CCN(C)C)c2cccc3ccccc23)cc2cc(Br)ccc2n1,555.16417,[M+H]+,60.0,val,COc1nc2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2ccccc12 +498528,COc1c([C@@H](c2ccccc2)[C@@](O)(CCN(C)C)c2cccc3ccccc23)cc2cc(Br)ccc2n1,555.16417,[M+H]+,30.0,val,COc1nc2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2ccccc12 +498529,COc1c([C@@H](c2ccccc2)[C@@](O)(CCN(C)C)c2cccc3ccccc23)cc2cc(Br)ccc2n1,555.16417,[M+H]+,20.0,val,COc1nc2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2ccccc12 +498530,COc1c([C@@H](c2ccccc2)[C@@](O)(CCN(C)C)c2cccc3ccccc23)cc2cc(Br)ccc2n1,555.16417,[M+H]+,60.0,val,COc1nc2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2ccccc12 +498531,COc1c([C@@H](c2ccccc2)[C@@](O)(CCN(C)C)c2cccc3ccccc23)cc2cc(Br)ccc2n1,555.16417,[M+H]+,20.0,val,COc1nc2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2ccccc12 +498532,COc1c([C@@H](c2ccccc2)[C@@](O)(CCN(C)C)c2cccc3ccccc23)cc2cc(Br)ccc2n1,555.16417,[M+H]+,20.0,val,COc1nc2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2ccccc12 +498533,COc1c([C@@H](c2ccccc2)[C@@](O)(CCN(C)C)c2cccc3ccccc23)cc2cc(Br)ccc2n1,555.16417,[M+H]+,20.0,val,COc1nc2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2ccccc12 +498534,COc1c([C@@H](c2ccccc2)[C@@](O)(CCN(C)C)c2cccc3ccccc23)cc2cc(Br)ccc2n1,555.16417,[M+H]+,60.0,val,COc1nc2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2ccccc12 +498535,COc1c([C@@H](c2ccccc2)[C@@](O)(CCN(C)C)c2cccc3ccccc23)cc2cc(Br)ccc2n1,555.16417,[M+H]+,30.0,val,COc1nc2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2ccccc12 +498536,COc1c([C@@H](c2ccccc2)[C@@](O)(CCN(C)C)c2cccc3ccccc23)cc2cc(Br)ccc2n1,555.16417,[M+H]+,20.0,val,COc1nc2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2ccccc12 +498537,COc1c([C@@H](c2ccccc2)[C@@](O)(CCN(C)C)c2cccc3ccccc23)cc2cc(Br)ccc2n1,555.16417,[M+H]+,60.0,val,COc1nc2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2ccccc12 +498538,COc1c([C@@H](c2ccccc2)[C@@](O)(CCN(C)C)c2cccc3ccccc23)cc2cc(Br)ccc2n1,555.16417,[M+H]+,30.0,val,COc1nc2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2ccccc12 +498539,COc1c([C@@H](c2ccccc2)[C@@](O)(CCN(C)C)c2cccc3ccccc23)cc2cc(Br)ccc2n1,555.16417,[M+H]+,20.0,val,COc1nc2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2ccccc12 +498540,COc1c([C@@H](c2ccccc2)[C@@](O)(CCN(C)C)c2cccc3ccccc23)cc2cc(Br)ccc2n1,555.16417,[M+H]+,20.0,val,COc1nc2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2ccccc12 +498541,COc1c([C@@H](c2ccccc2)[C@@](O)(CCN(C)C)c2cccc3ccccc23)cc2cc(Br)ccc2n1,555.16417,[M+H]+,20.0,val,COc1nc2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2ccccc12 +498542,COc1c([C@@H](c2ccccc2)[C@@](O)(CCN(C)C)c2cccc3ccccc23)cc2cc(Br)ccc2n1,555.16417,[M+H]+,30.0,val,COc1nc2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2ccccc12 +498543,COc1c([C@@H](c2ccccc2)[C@@](O)(CCN(C)C)c2cccc3ccccc23)cc2cc(Br)ccc2n1,555.16417,[M+H]+,60.0,val,COc1nc2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2ccccc12 +498544,COc1c([C@@H](c2ccccc2)[C@@](O)(CCN(C)C)c2cccc3ccccc23)cc2cc(Br)ccc2n1,555.16417,[M+H]+,15.0,val,COc1nc2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2ccccc12 +498545,COc1c([C@@H](c2ccccc2)[C@@](O)(CCN(C)C)c2cccc3ccccc23)cc2cc(Br)ccc2n1,555.16417,[M+H]+,20.0,val,COc1nc2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2ccccc12 +498546,COc1c([C@@H](c2ccccc2)[C@@](O)(CCN(C)C)c2cccc3ccccc23)cc2cc(Br)ccc2n1,555.16417,[M+H]+,60.0,val,COc1nc2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2ccccc12 +498547,COc1c([C@@H](c2ccccc2)[C@@](O)(CCN(C)C)c2cccc3ccccc23)cc2cc(Br)ccc2n1,555.16417,[M+H]+,20.0,val,COc1nc2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2ccccc12 +498548,COc1c([C@@H](c2ccccc2)[C@@](O)(CCN(C)C)c2c3ccccc3ccc2)cc2cc(Br)ccc2n1,555.16417,[M+H]+,20.0,val,COc1nc2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2ccccc12 +498549,COc1c([C@@H](c2ccccc2)[C@@](O)(CCN(C)C)c2c3ccccc3ccc2)cc2cc(Br)ccc2n1,555.16417,[M+H]+,20.0,val,COc1nc2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2ccccc12 +498550,COc1c([C@@H](c2ccccc2)[C@@](O)(CCN(C)C)c2c3ccccc3ccc2)cc2cc(Br)ccc2n1,555.16417,[M+H]+,60.0,val,COc1nc2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2ccccc12 +498551,COc1c([C@@H](c2ccccc2)[C@@](O)(CCN(C)C)c2c3ccccc3ccc2)cc2cc(Br)ccc2n1,555.16417,[M+H]+,30.0,val,COc1nc2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2ccccc12 +498552,COc1c([C@@H](c2ccccc2)[C@@](O)(CCN(C)C)c2c3ccccc3ccc2)cc2cc(Br)ccc2n1,555.16417,[M+H]+,20.0,val,COc1nc2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2ccccc12 +498553,COc1c([C@@H](c2ccccc2)[C@@](O)(CCN(C)C)c2c3ccccc3ccc2)cc2cc(Br)ccc2n1,555.16417,[M+H]+,60.0,val,COc1nc2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2ccccc12 +498554,COc1c([C@@H](c2ccccc2)[C@@](O)(CCN(C)C)c2c3ccccc3ccc2)cc2cc(Br)ccc2n1,555.16417,[M+H]+,30.0,val,COc1nc2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2ccccc12 +498555,COc1c([C@@H](c2ccccc2)[C@@](O)(CCN(C)C)c2c3ccccc3ccc2)cc2cc(Br)ccc2n1,555.16417,[M+H]+,20.0,val,COc1nc2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2ccccc12 +498556,COc1c(-c2cc(C(=O)NC3(C(=O)O)C4CC5CC(C4)CC3C5)nn2-c2c3ccc(Cl)cc3ncc2)c(OC)ccc1,587.20557,[M+H]+,20.0,val,COc1cccc(OC)c1-c1cc(C(=O)NC2(C(=O)O)C3CC4CC(C3)CC2C4)nn1-c1ccnc2cc(Cl)ccc12 +498557,COc1c(-c2cc(C(=O)NC3(C(=O)O)C4CC5CC(C4)CC3C5)nn2-c2c3ccc(Cl)cc3ncc2)c(OC)ccc1,587.20557,[M+H]+,20.0,val,COc1cccc(OC)c1-c1cc(C(=O)NC2(C(=O)O)C3CC4CC(C3)CC2C4)nn1-c1ccnc2cc(Cl)ccc12 +498558,COc1c(-c2cc(C(=O)NC3(C(=O)O)C4CC5CC(C4)CC3C5)nn2-c2c3ccc(Cl)cc3ncc2)c(OC)ccc1,587.20557,[M+H]+,60.0,val,COc1cccc(OC)c1-c1cc(C(=O)NC2(C(=O)O)C3CC4CC(C3)CC2C4)nn1-c1ccnc2cc(Cl)ccc12 +498559,COc1c(-c2cc(C(=O)NC3(C(=O)O)C4CC5CC(C4)CC3C5)nn2-c2c3ccc(Cl)cc3ncc2)c(OC)ccc1,587.20557,[M+H]+,30.0,val,COc1cccc(OC)c1-c1cc(C(=O)NC2(C(=O)O)C3CC4CC(C3)CC2C4)nn1-c1ccnc2cc(Cl)ccc12 +498560,COc1c(-c2cc(C(=O)NC3(C(=O)O)C4CC5CC(C4)CC3C5)nn2-c2c3ccc(Cl)cc3ncc2)c(OC)ccc1,587.20557,[M+H]+,20.0,val,COc1cccc(OC)c1-c1cc(C(=O)NC2(C(=O)O)C3CC4CC(C3)CC2C4)nn1-c1ccnc2cc(Cl)ccc12 +498561,O=C(O)c1ccccc1C1=c2cc3CCC[N+]4=c3c(c2Oc2c1cc1CCCN3CCCc2c13)CCC4,491.23292,[M]+,20.0,val,O=C(O)c1ccccc1C1=c2cc3c4c(c2Oc2c1cc1c5c2CCCN5CCC1)CCC[N+]=4CCC3 +498562,O=C(O)c1ccccc1C1=c2cc3CCC[N+]4=c3c(c2Oc2c1cc1CCCN3CCCc2c13)CCC4,491.23292,[M]+,20.0,val,O=C(O)c1ccccc1C1=c2cc3c4c(c2Oc2c1cc1c5c2CCCN5CCC1)CCC[N+]=4CCC3 +498563,O=C(O)c1ccccc1C1=c2cc3CCC[N+]4=c3c(c2Oc2c1cc1CCCN3CCCc2c13)CCC4,491.23292,[M]+,60.0,val,O=C(O)c1ccccc1C1=c2cc3c4c(c2Oc2c1cc1c5c2CCCN5CCC1)CCC[N+]=4CCC3 +498564,O=C(O)c1ccccc1C1=c2cc3CCC[N+]4=c3c(c2Oc2c1cc1CCCN3CCCc2c13)CCC4,491.23292,[M]+,20.0,val,O=C(O)c1ccccc1C1=c2cc3c4c(c2Oc2c1cc1c5c2CCCN5CCC1)CCC[N+]=4CCC3 +498565,O=C(O)c1ccccc1C1=c2cc3CCC[N+]4=c3c(c2Oc2c1cc1CCCN3CCCc2c13)CCC4,491.23292,[M]+,75.0,val,O=C(O)c1ccccc1C1=c2cc3c4c(c2Oc2c1cc1c5c2CCCN5CCC1)CCC[N+]=4CCC3 +498566,CCN1CCN(Cc2c(C(F)(F)F)cc(NC(=O)c3cc(/C=C/c4cnc5[nH]ccc5c4OC)c(C)cc3)cc2)CC1,578.27374,[M+H]+,20.0,val,CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(/C=C/c4cnc5[nH]ccc5c4OC)c3)cc2C(F)(F)F)CC1 +498567,CCN1CCN(Cc2c(C(F)(F)F)cc(NC(=O)c3cc(/C=C/c4cnc5[nH]ccc5c4OC)c(C)cc3)cc2)CC1,578.27374,[M+H]+,20.0,val,CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(/C=C/c4cnc5[nH]ccc5c4OC)c3)cc2C(F)(F)F)CC1 +498568,CCN1CCN(Cc2c(C(F)(F)F)cc(NC(=O)c3cc(/C=C/c4cnc5[nH]ccc5c4OC)c(C)cc3)cc2)CC1,578.27374,[M+H]+,60.0,val,CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(/C=C/c4cnc5[nH]ccc5c4OC)c3)cc2C(F)(F)F)CC1 +498569,CCN1CCN(Cc2c(C(F)(F)F)cc(NC(=O)c3cc(/C=C/c4cnc5[nH]ccc5c4OC)c(C)cc3)cc2)CC1,578.27374,[M+H]+,30.0,val,CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(/C=C/c4cnc5[nH]ccc5c4OC)c3)cc2C(F)(F)F)CC1 +498570,CCN1CCN(Cc2c(C(F)(F)F)cc(NC(=O)c3cc(/C=C/c4cnc5[nH]ccc5c4OC)c(C)cc3)cc2)CC1,578.27374,[M+H]+,20.0,val,CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(/C=C/c4cnc5[nH]ccc5c4OC)c3)cc2C(F)(F)F)CC1 +498571,CCN1CCN(Cc2c(C(F)(F)F)cc(NC(=O)c3cc(/C=C/c4cnc5[nH]ccc5c4OC)c(C)cc3)cc2)CC1,578.27374,[M+H]+,60.0,val,CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(/C=C/c4cnc5[nH]ccc5c4OC)c3)cc2C(F)(F)F)CC1 +498572,CCN1CCN(Cc2c(C(F)(F)F)cc(NC(=O)c3cc(/C=C/c4cnc5[nH]ccc5c4OC)c(C)cc3)cc2)CC1,578.27374,[M+H]+,30.0,val,CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(/C=C/c4cnc5[nH]ccc5c4OC)c3)cc2C(F)(F)F)CC1 +498573,CCN1CCN(Cc2c(C(F)(F)F)cc(NC(=O)c3cc(/C=C/c4cnc5[nH]ccc5c4OC)c(C)cc3)cc2)CC1,578.27374,[M+H]+,20.0,val,CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(/C=C/c4cnc5[nH]ccc5c4OC)c3)cc2C(F)(F)F)CC1 +498574,COc1cccc2c1C(=O)c1c(O)c3c(C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]3C[C@H]4[C@H](O[C@@H]5[C@@H](OC)OCCN54)[C@H](C)O3)c(O)c1C2=O,642.21812,[M+H]+,20.0,val,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H]2[C@H](O[C@@H]3[C@@H](OC)OCCN32)[C@H](C)O1 +498575,COc1cccc2c1C(=O)c1c(O)c3c(C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]3C[C@H]4[C@H](O[C@@H]5[C@@H](OC)OCCN54)[C@H](C)O3)c(O)c1C2=O,642.21812,[M+H]+,20.0,val,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H]2[C@H](O[C@@H]3[C@@H](OC)OCCN32)[C@H](C)O1 +498576,COc1cccc2c1C(=O)c1c(O)c3c(C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]3C[C@H]4[C@H](O[C@@H]5[C@@H](OC)OCCN54)[C@H](C)O3)c(O)c1C2=O,642.21812,[M+H]+,60.0,val,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H]2[C@H](O[C@@H]3[C@@H](OC)OCCN32)[C@H](C)O1 +498577,COc1cccc2c1C(=O)c1c(O)c3c(C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]3C[C@H]4[C@H](O[C@@H]5[C@@H](OC)OCCN54)[C@H](C)O3)c(O)c1C2=O,642.21812,[M+H]+,15.0,val,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H]2[C@H](O[C@@H]3[C@@H](OC)OCCN32)[C@H](C)O1 +498578,COc1cccc2c1C(=O)c1c(O)c3c(C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]3C[C@H]4[C@H](O[C@@H]5[C@@H](OC)OCCN54)[C@H](C)O3)c(O)c1C2=O,642.21812,[M+H]+,20.0,val,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H]2[C@H](O[C@@H]3[C@@H](OC)OCCN32)[C@H](C)O1 +498579,NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1,570.27219,[M-H]-,20.0,val,NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1 +498580,NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1,570.27219,[M-H]-,20.0,val,NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1 +498581,NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1,570.27219,[M-H]-,60.0,val,NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1 +498582,NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1,570.27219,[M-H]-,30.0,val,NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1 +498583,NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1,570.27219,[M-H]-,20.0,val,NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1 +498584,NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1,616.27767,[M+FA]-,20.0,val,NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1 +498585,NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1,616.27767,[M+FA]-,20.0,val,NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1 +498586,NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1,616.27767,[M+FA]-,60.0,val,NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1 +498587,NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1,616.27767,[M+FA]-,15.0,val,NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1 +498588,NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1,616.27767,[M+FA]-,20.0,val,NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1 +498589,NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1,616.27767,[M+FA]-,60.0,val,NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1 +498590,NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1,616.27767,[M+FA]-,15.0,val,NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1 +498591,NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1,616.27767,[M+FA]-,20.0,val,NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1 +498592,NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1,572.28674,[M+H]+,20.0,val,NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1 +498593,NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1,572.28674,[M+H]+,20.0,val,NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1 +498594,NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1,572.28674,[M+H]+,60.0,val,NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1 +498595,NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1,572.28674,[M+H]+,30.0,val,NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1 +498596,NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1,572.28674,[M+H]+,20.0,val,NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1 +498597,NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1,572.28674,[M+H]+,60.0,val,NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1 +498598,NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1,572.28674,[M+H]+,30.0,val,NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1 +498599,NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1,572.28674,[M+H]+,20.0,val,NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1 +498600,COc1cc2c(cc1)-c1c(C3CCCCC3)c3c4cc(cc3)C(=O)NS(=O)(=O)N(C)CCOCCN(C)C(=O)C(=C2)Cn14,605.24393,[M-H]-,20.0,val,COc1ccc2c(c1)C=C1Cn3c-2c(C2CCCCC2)c2ccc(cc23)C(=O)NS(=O)(=O)N(C)CCOCCN(C)C1=O +498601,COc1cc2c(cc1)-c1c(C3CCCCC3)c3c4cc(cc3)C(=O)NS(=O)(=O)N(C)CCOCCN(C)C(=O)C(=C2)Cn14,605.24393,[M-H]-,20.0,val,COc1ccc2c(c1)C=C1Cn3c-2c(C2CCCCC2)c2ccc(cc23)C(=O)NS(=O)(=O)N(C)CCOCCN(C)C1=O +498602,COc1cc2c(cc1)-c1c(C3CCCCC3)c3c4cc(cc3)C(=O)NS(=O)(=O)N(C)CCOCCN(C)C(=O)C(=C2)Cn14,605.24393,[M-H]-,60.0,val,COc1ccc2c(c1)C=C1Cn3c-2c(C2CCCCC2)c2ccc(cc23)C(=O)NS(=O)(=O)N(C)CCOCCN(C)C1=O +498603,COc1cc2c(cc1)-c1c(C3CCCCC3)c3c4cc(cc3)C(=O)NS(=O)(=O)N(C)CCOCCN(C)C(=O)C(=C2)Cn14,605.24393,[M-H]-,60.0,val,COc1ccc2c(c1)C=C1Cn3c-2c(C2CCCCC2)c2ccc(cc23)C(=O)NS(=O)(=O)N(C)CCOCCN(C)C1=O +498604,COc1cc2c(cc1)-c1c(C3CCCCC3)c3c4cc(cc3)C(=O)NS(=O)(=O)N(C)CCOCCN(C)C(=O)C(=C2)Cn14,607.25848,[M+H]+,20.0,val,COc1ccc2c(c1)C=C1Cn3c-2c(C2CCCCC2)c2ccc(cc23)C(=O)NS(=O)(=O)N(C)CCOCCN(C)C1=O +498605,COc1cc2c(cc1)-c1c(C3CCCCC3)c3c4cc(cc3)C(=O)NS(=O)(=O)N(C)CCOCCN(C)C(=O)C(=C2)Cn14,607.25848,[M+H]+,20.0,val,COc1ccc2c(c1)C=C1Cn3c-2c(C2CCCCC2)c2ccc(cc23)C(=O)NS(=O)(=O)N(C)CCOCCN(C)C1=O +498606,COc1cc2c(cc1)-c1c(C3CCCCC3)c3c4cc(cc3)C(=O)NS(=O)(=O)N(C)CCOCCN(C)C(=O)C(=C2)Cn14,607.25848,[M+H]+,60.0,val,COc1ccc2c(c1)C=C1Cn3c-2c(C2CCCCC2)c2ccc(cc23)C(=O)NS(=O)(=O)N(C)CCOCCN(C)C1=O +498607,COc1cc2c(cc1)-c1c(C3CCCCC3)c3c4cc(cc3)C(=O)NS(=O)(=O)N(C)CCOCCN(C)C(=O)C(=C2)Cn14,607.25848,[M+H]+,30.0,val,COc1ccc2c(c1)C=C1Cn3c-2c(C2CCCCC2)c2ccc(cc23)C(=O)NS(=O)(=O)N(C)CCOCCN(C)C1=O +498608,COc1cc2c(cc1)-c1c(C3CCCCC3)c3c4cc(cc3)C(=O)NS(=O)(=O)N(C)CCOCCN(C)C(=O)C(=C2)Cn14,607.25848,[M+H]+,20.0,val,COc1ccc2c(c1)C=C1Cn3c-2c(C2CCCCC2)c2ccc(cc23)C(=O)NS(=O)(=O)N(C)CCOCCN(C)C1=O +498609,CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5c6c(c(Br)[nH]c6ccc5)C[C@H]4N(C)C3)(C(C)C)C(=O)N12,652.214,[M-H]-,20.0,val,CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]c(Br)c(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12 +498610,CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5c6c(c(Br)[nH]c6ccc5)C[C@H]4N(C)C3)(C(C)C)C(=O)N12,652.214,[M-H]-,20.0,val,CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]c(Br)c(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12 +498611,CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5c6c(c(Br)[nH]c6ccc5)C[C@H]4N(C)C3)(C(C)C)C(=O)N12,652.214,[M-H]-,60.0,val,CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]c(Br)c(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12 +498612,CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5c6c(c(Br)[nH]c6ccc5)C[C@H]4N(C)C3)(C(C)C)C(=O)N12,652.214,[M-H]-,30.0,val,CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]c(Br)c(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12 +498613,CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5c6c(c(Br)[nH]c6ccc5)C[C@H]4N(C)C3)(C(C)C)C(=O)N12,652.214,[M-H]-,20.0,val,CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]c(Br)c(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12 +498614,CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5c6c(c(Br)[nH]c6ccc5)C[C@H]4N(C)C3)(C(C)C)C(=O)N12,654.22856,[M+H]+,20.0,val,CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]c(Br)c(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12 +498615,CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5c6c(c(Br)[nH]c6ccc5)C[C@H]4N(C)C3)(C(C)C)C(=O)N12,654.22856,[M+H]+,20.0,val,CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]c(Br)c(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12 +498616,CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5c6c(c(Br)[nH]c6ccc5)C[C@H]4N(C)C3)(C(C)C)C(=O)N12,654.22856,[M+H]+,60.0,val,CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]c(Br)c(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12 +498617,CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5c6c(c(Br)[nH]c6ccc5)C[C@H]4N(C)C3)(C(C)C)C(=O)N12,654.22856,[M+H]+,30.0,val,CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]c(Br)c(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12 +498618,CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5c6c(c(Br)[nH]c6ccc5)C[C@H]4N(C)C3)(C(C)C)C(=O)N12,654.22856,[M+H]+,20.0,val,CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]c(Br)c(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12 +498619,CCOc1c(Nc2ncc3c(n2)N(S(C)(=O)=O)c2ccccc2C(=O)N3C)ccc(C(=O)N2CCC(N3CCN(C)CC3)CC2)c1,647.27696,[M-H]-,20.0,val,CCOc1cc(C(=O)N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc2c(n1)N(S(C)(=O)=O)c1ccccc1C(=O)N2C +498620,CCOc1c(Nc2ncc3c(n2)N(S(C)(=O)=O)c2ccccc2C(=O)N3C)ccc(C(=O)N2CCC(N3CCN(C)CC3)CC2)c1,647.27696,[M-H]-,20.0,val,CCOc1cc(C(=O)N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc2c(n1)N(S(C)(=O)=O)c1ccccc1C(=O)N2C +498621,CCOc1c(Nc2ncc3c(n2)N(S(C)(=O)=O)c2ccccc2C(=O)N3C)ccc(C(=O)N2CCC(N3CCN(C)CC3)CC2)c1,649.29151,[M+H]+,20.0,val,CCOc1cc(C(=O)N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc2c(n1)N(S(C)(=O)=O)c1ccccc1C(=O)N2C +498622,CCOc1c(Nc2ncc3c(n2)N(S(C)(=O)=O)c2ccccc2C(=O)N3C)ccc(C(=O)N2CCC(N3CCN(C)CC3)CC2)c1,649.29151,[M+H]+,20.0,val,CCOc1cc(C(=O)N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc2c(n1)N(S(C)(=O)=O)c1ccccc1C(=O)N2C +498623,CCOc1c(Nc2ncc3c(n2)N(S(C)(=O)=O)c2ccccc2C(=O)N3C)ccc(C(=O)N2CCC(N3CCN(C)CC3)CC2)c1,649.29151,[M+H]+,60.0,val,CCOc1cc(C(=O)N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc2c(n1)N(S(C)(=O)=O)c1ccccc1C(=O)N2C +498624,CCOc1c(Nc2ncc3c(n2)N(S(C)(=O)=O)c2ccccc2C(=O)N3C)ccc(C(=O)N2CCC(N3CCN(C)CC3)CC2)c1,649.29151,[M+H]+,30.0,val,CCOc1cc(C(=O)N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc2c(n1)N(S(C)(=O)=O)c1ccccc1C(=O)N2C +498625,CCOc1c(Nc2ncc3c(n2)N(S(C)(=O)=O)c2ccccc2C(=O)N3C)ccc(C(=O)N2CCC(N3CCN(C)CC3)CC2)c1,649.29151,[M+H]+,30.0,val,CCOc1cc(C(=O)N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc2c(n1)N(S(C)(=O)=O)c1ccccc1C(=O)N2C +498626,CC(=O)O[C@H]1[C@@H](O)[C@H](O[C@H]2[C@@H]3C=CO[C@@H](O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)O[C@@H](C)[C@@H]1OC(=O)/C=C/c1ccccc1,725.22984,[M+FA]-,20.0,val,CC(=O)O[C@H]1[C@@H](O)[C@H](O[C@H]2[C@@H]3C=CO[C@@H](O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)O[C@@H](C)[C@@H]1OC(=O)/C=C/c1ccccc1 +498627,CC(=O)O[C@H]1[C@@H](O)[C@H](O[C@H]2[C@@H]3C=CO[C@@H](O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)O[C@@H](C)[C@@H]1OC(=O)/C=C/c1ccccc1,725.22984,[M+FA]-,20.0,val,CC(=O)O[C@H]1[C@@H](O)[C@H](O[C@H]2[C@@H]3C=CO[C@@H](O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)O[C@@H](C)[C@@H]1OC(=O)/C=C/c1ccccc1 +498628,CC(=O)O[C@H]1[C@@H](O)[C@H](O[C@H]2[C@@H]3C=CO[C@@H](O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)O[C@@H](C)[C@@H]1OC(=O)/C=C/c1ccccc1,725.22984,[M+FA]-,60.0,val,CC(=O)O[C@H]1[C@@H](O)[C@H](O[C@H]2[C@@H]3C=CO[C@@H](O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)O[C@@H](C)[C@@H]1OC(=O)/C=C/c1ccccc1 +498629,CC(=O)O[C@H]1[C@@H](O)[C@H](O[C@H]2[C@@H]3C=CO[C@@H](O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)O[C@@H](C)[C@@H]1OC(=O)/C=C/c1ccccc1,725.22984,[M+FA]-,15.0,val,CC(=O)O[C@H]1[C@@H](O)[C@H](O[C@H]2[C@@H]3C=CO[C@@H](O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)O[C@@H](C)[C@@H]1OC(=O)/C=C/c1ccccc1 +498630,CC(=O)O[C@H]1[C@@H](O)[C@H](O[C@H]2[C@@H]3C=CO[C@@H](O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)O[C@@H](C)[C@@H]1OC(=O)/C=C/c1ccccc1,725.22984,[M+FA]-,20.0,val,CC(=O)O[C@H]1[C@@H](O)[C@H](O[C@H]2[C@@H]3C=CO[C@@H](O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)O[C@@H](C)[C@@H]1OC(=O)/C=C/c1ccccc1 +498631,CC(=O)O[C@H]1[C@@H](O)[C@H](O[C@H]2[C@@H]3C=CO[C@@H](O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)O[C@@H](C)[C@@H]1OC(=O)/C=C/c1ccccc1,725.22984,[M+FA]-,60.0,val,CC(=O)O[C@H]1[C@@H](O)[C@H](O[C@H]2[C@@H]3C=CO[C@@H](O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)O[C@@H](C)[C@@H]1OC(=O)/C=C/c1ccccc1 +498632,CC(=O)O[C@H]1[C@@H](O)[C@H](O[C@H]2[C@@H]3C=CO[C@@H](O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)O[C@@H](C)[C@@H]1OC(=O)/C=C/c1ccccc1,725.22984,[M+FA]-,15.0,val,CC(=O)O[C@H]1[C@@H](O)[C@H](O[C@H]2[C@@H]3C=CO[C@@H](O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)O[C@@H](C)[C@@H]1OC(=O)/C=C/c1ccccc1 +498633,CC(=O)O[C@H]1[C@@H](O)[C@H](O[C@H]2[C@@H]3C=CO[C@@H](O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)O[C@@H](C)[C@@H]1OC(=O)/C=C/c1ccccc1,725.22984,[M+FA]-,20.0,val,CC(=O)O[C@H]1[C@@H](O)[C@H](O[C@H]2[C@@H]3C=CO[C@@H](O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)O[C@@H](C)[C@@H]1OC(=O)/C=C/c1ccccc1 +498634,CC(=O)O[C@H]1[C@@H](O)[C@H](O[C@H]2[C@@H]3C=CO[C@@H](O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)O[C@@H](C)[C@@H]1OC(=O)/C=C/c1ccccc1,698.26546,[M+NH4]+,20.0,val,CC(=O)O[C@H]1[C@@H](O)[C@H](O[C@H]2[C@@H]3C=CO[C@@H](O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)O[C@@H](C)[C@@H]1OC(=O)/C=C/c1ccccc1 +498635,CC(=O)O[C@H]1[C@@H](O)[C@H](O[C@H]2[C@@H]3C=CO[C@@H](O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)O[C@@H](C)[C@@H]1OC(=O)/C=C/c1ccccc1,698.26546,[M+NH4]+,20.0,val,CC(=O)O[C@H]1[C@@H](O)[C@H](O[C@H]2[C@@H]3C=CO[C@@H](O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)O[C@@H](C)[C@@H]1OC(=O)/C=C/c1ccccc1 +498636,CC(=O)O[C@H]1[C@@H](O)[C@H](O[C@H]2[C@@H]3C=CO[C@@H](O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)O[C@@H](C)[C@@H]1OC(=O)/C=C/c1ccccc1,698.26546,[M+NH4]+,60.0,val,CC(=O)O[C@H]1[C@@H](O)[C@H](O[C@H]2[C@@H]3C=CO[C@@H](O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)O[C@@H](C)[C@@H]1OC(=O)/C=C/c1ccccc1 +498637,CC(=O)O[C@H]1[C@@H](O)[C@H](O[C@H]2[C@@H]3C=CO[C@@H](O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)O[C@@H](C)[C@@H]1OC(=O)/C=C/c1ccccc1,698.26546,[M+NH4]+,15.0,val,CC(=O)O[C@H]1[C@@H](O)[C@H](O[C@H]2[C@@H]3C=CO[C@@H](O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)O[C@@H](C)[C@@H]1OC(=O)/C=C/c1ccccc1 +498638,CC(=O)O[C@H]1[C@@H](O)[C@H](O[C@H]2[C@@H]3C=CO[C@@H](O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)O[C@@H](C)[C@@H]1OC(=O)/C=C/c1ccccc1,698.26546,[M+NH4]+,20.0,val,CC(=O)O[C@H]1[C@@H](O)[C@H](O[C@H]2[C@@H]3C=CO[C@@H](O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)O[C@@H](C)[C@@H]1OC(=O)/C=C/c1ccccc1 +498639,CCCOc1cc(OCCCCN(C)C)cc(Oc2cc3c(cc2NS(=O)(=O)c2cc(OC)c(OC)cc2)n(C)c(=O)n3C)c1,641.26506,[M-H]-,20.0,val,CCCOc1cc(OCCCCN(C)C)cc(Oc2cc3c(cc2NS(=O)(=O)c2ccc(OC)c(OC)c2)n(C)c(=O)n3C)c1 +498640,CCCOc1cc(OCCCCN(C)C)cc(Oc2cc3c(cc2NS(=O)(=O)c2cc(OC)c(OC)cc2)n(C)c(=O)n3C)c1,641.26506,[M-H]-,20.0,val,CCCOc1cc(OCCCCN(C)C)cc(Oc2cc3c(cc2NS(=O)(=O)c2ccc(OC)c(OC)c2)n(C)c(=O)n3C)c1 +498641,CCCOc1cc(OCCCCN(C)C)cc(Oc2cc3c(cc2NS(=O)(=O)c2cc(OC)c(OC)cc2)n(C)c(=O)n3C)c1,641.26506,[M-H]-,60.0,val,CCCOc1cc(OCCCCN(C)C)cc(Oc2cc3c(cc2NS(=O)(=O)c2ccc(OC)c(OC)c2)n(C)c(=O)n3C)c1 +498642,CCCOc1cc(OCCCCN(C)C)cc(Oc2cc3c(cc2NS(=O)(=O)c2cc(OC)c(OC)cc2)n(C)c(=O)n3C)c1,641.26506,[M-H]-,30.0,val,CCCOc1cc(OCCCCN(C)C)cc(Oc2cc3c(cc2NS(=O)(=O)c2ccc(OC)c(OC)c2)n(C)c(=O)n3C)c1 +498643,CCCOc1cc(OCCCCN(C)C)cc(Oc2cc3c(cc2NS(=O)(=O)c2cc(OC)c(OC)cc2)n(C)c(=O)n3C)c1,641.26506,[M-H]-,20.0,val,CCCOc1cc(OCCCCN(C)C)cc(Oc2cc3c(cc2NS(=O)(=O)c2ccc(OC)c(OC)c2)n(C)c(=O)n3C)c1 +498644,CCCOc1cc(OCCCCN(C)C)cc(Oc2cc3c(cc2NS(=O)(=O)c2cc(OC)c(OC)cc2)n(C)c(=O)n3C)c1,643.27961,[M+H]+,20.0,val,CCCOc1cc(OCCCCN(C)C)cc(Oc2cc3c(cc2NS(=O)(=O)c2ccc(OC)c(OC)c2)n(C)c(=O)n3C)c1 +498645,CCCOc1cc(OCCCCN(C)C)cc(Oc2cc3c(cc2NS(=O)(=O)c2cc(OC)c(OC)cc2)n(C)c(=O)n3C)c1,643.27961,[M+H]+,20.0,val,CCCOc1cc(OCCCCN(C)C)cc(Oc2cc3c(cc2NS(=O)(=O)c2ccc(OC)c(OC)c2)n(C)c(=O)n3C)c1 +498646,CCCOc1cc(OCCCCN(C)C)cc(Oc2cc3c(cc2NS(=O)(=O)c2cc(OC)c(OC)cc2)n(C)c(=O)n3C)c1,643.27961,[M+H]+,60.0,val,CCCOc1cc(OCCCCN(C)C)cc(Oc2cc3c(cc2NS(=O)(=O)c2ccc(OC)c(OC)c2)n(C)c(=O)n3C)c1 +498647,CCCOc1cc(OCCCCN(C)C)cc(Oc2cc3c(cc2NS(=O)(=O)c2cc(OC)c(OC)cc2)n(C)c(=O)n3C)c1,643.27961,[M+H]+,30.0,val,CCCOc1cc(OCCCCN(C)C)cc(Oc2cc3c(cc2NS(=O)(=O)c2ccc(OC)c(OC)c2)n(C)c(=O)n3C)c1 +498648,CCCOc1cc(OCCCCN(C)C)cc(Oc2cc3c(cc2NS(=O)(=O)c2cc(OC)c(OC)cc2)n(C)c(=O)n3C)c1,643.27961,[M+H]+,20.0,val,CCCOc1cc(OCCCCN(C)C)cc(Oc2cc3c(cc2NS(=O)(=O)c2ccc(OC)c(OC)c2)n(C)c(=O)n3C)c1 +498649,CCCOc1cc(OCCCCN(C)C)cc(Oc2cc3c(cc2NS(=O)(=O)c2cc(OC)c(OC)cc2)n(C)c(=O)n3C)c1,643.27961,[M+H]+,60.0,val,CCCOc1cc(OCCCCN(C)C)cc(Oc2cc3c(cc2NS(=O)(=O)c2ccc(OC)c(OC)c2)n(C)c(=O)n3C)c1 +498650,CCCCCCCCCC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3c2cc(C(F)(F)F)cc3)CC1,592.31791,[M+H]+,20.0,val,CCCCCCCCCC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1 +498651,CCCCCCCCCC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3c2cc(C(F)(F)F)cc3)CC1,592.31791,[M+H]+,20.0,val,CCCCCCCCCC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1 +498652,CCCCCCCCCC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3c2cc(C(F)(F)F)cc3)CC1,592.31791,[M+H]+,60.0,val,CCCCCCCCCC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1 +498653,CCCCCCCCCC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3c2cc(C(F)(F)F)cc3)CC1,592.31791,[M+H]+,20.0,val,CCCCCCCCCC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1 +498654,CCCCCCCCCC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3c2cc(C(F)(F)F)cc3)CC1,592.31791,[M+H]+,45.0,val,CCCCCCCCCC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1 +498655,CCN1C[C@]2(OC(=O)c3ccccc3NC(C)=O)CC[C@H](OC)[C@]34C1[C@H](C[C@H]23)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@]1(O)[C@H]2OC,585.31704,[M+H]+,20.0,val,CCN1C[C@]2(OC(=O)c3ccccc3NC(C)=O)CC[C@H](OC)[C@]34C1[C@H](C[C@H]23)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@]1(O)[C@H]2OC +498656,CCN1C[C@]2(OC(=O)c3ccccc3NC(C)=O)CC[C@H](OC)[C@]34C1[C@H](C[C@H]23)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@]1(O)[C@H]2OC,585.31704,[M+H]+,20.0,val,CCN1C[C@]2(OC(=O)c3ccccc3NC(C)=O)CC[C@H](OC)[C@]34C1[C@H](C[C@H]23)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@]1(O)[C@H]2OC +498657,CCN1C[C@]2(OC(=O)c3ccccc3NC(C)=O)CC[C@H](OC)[C@]34C1[C@H](C[C@H]23)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@]1(O)[C@H]2OC,585.31704,[M+H]+,60.0,val,CCN1C[C@]2(OC(=O)c3ccccc3NC(C)=O)CC[C@H](OC)[C@]34C1[C@H](C[C@H]23)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@]1(O)[C@H]2OC +498658,CCN1C[C@]2(OC(=O)c3ccccc3NC(C)=O)CC[C@H](OC)[C@]34C1[C@H](C[C@H]23)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@]1(O)[C@H]2OC,585.31704,[M+H]+,20.0,val,CCN1C[C@]2(OC(=O)c3ccccc3NC(C)=O)CC[C@H](OC)[C@]34C1[C@H](C[C@H]23)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@]1(O)[C@H]2OC +498659,CCN1C[C@]2(OC(=O)c3ccccc3NC(C)=O)CC[C@H](OC)[C@]34C1[C@H](C[C@H]23)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@]1(O)[C@H]2OC,585.31704,[M+H]+,45.0,val,CCN1C[C@]2(OC(=O)c3ccccc3NC(C)=O)CC[C@H](OC)[C@]34C1[C@H](C[C@H]23)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@]1(O)[C@H]2OC +498660,CCN1C[C@]2(OC(=O)c3ccccc3NC(C)=O)CC[C@H](OC)[C@]34C1[C@H](C[C@H]23)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@]1(O)[C@H]2OC,585.31704,[M+H]+,60.0,val,CCN1C[C@]2(OC(=O)c3ccccc3NC(C)=O)CC[C@H](OC)[C@]34C1[C@H](C[C@H]23)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@]1(O)[C@H]2OC +498661,CCN1C[C@]2(OC(=O)c3ccccc3NC(C)=O)CC[C@H](OC)[C@]34C1[C@H](C[C@H]23)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@]1(O)[C@H]2OC,585.31704,[M+H]+,20.0,val,CCN1C[C@]2(OC(=O)c3ccccc3NC(C)=O)CC[C@H](OC)[C@]34C1[C@H](C[C@H]23)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@]1(O)[C@H]2OC +498662,CCN1C[C@]2(OC(=O)c3ccccc3NC(C)=O)CC[C@H](OC)[C@]34C1[C@H](C[C@H]23)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@]1(O)[C@H]2OC,585.31704,[M+H]+,45.0,val,CCN1C[C@]2(OC(=O)c3ccccc3NC(C)=O)CC[C@H](OC)[C@]34C1[C@H](C[C@H]23)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@]1(O)[C@H]2OC +498663,CCN1C[C@]2(OC(=O)c3ccccc3NC(C)=O)CC[C@H](OC)[C@]34C1[C@H](C[C@H]23)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@]1(O)[C@H]2OC,585.31704,[M+H]+,45.0,val,CCN1C[C@]2(OC(=O)c3ccccc3NC(C)=O)CC[C@H](OC)[C@]34C1[C@H](C[C@H]23)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@]1(O)[C@H]2OC +498664,CCN1C[C@]2(OC(=O)c3ccccc3NC(C)=O)CC[C@H](OC)[C@]34C1[C@H](C[C@H]23)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@]1(O)[C@H]2OC,585.31704,[M+H]+,45.0,val,CCN1C[C@]2(OC(=O)c3ccccc3NC(C)=O)CC[C@H](OC)[C@]34C1[C@H](C[C@H]23)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@]1(O)[C@H]2OC +498665,CCN1C[C@]2(OC(=O)c3ccccc3NC(C)=O)CC[C@H](OC)[C@]34C1[C@H](C[C@H]23)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@]1(O)[C@H]2OC,585.31704,[M+H]+,60.0,val,CCN1C[C@]2(OC(=O)c3ccccc3NC(C)=O)CC[C@H](OC)[C@]34C1[C@H](C[C@H]23)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@]1(O)[C@H]2OC +498666,CCN1C[C@]2(OC(=O)c3ccccc3NC(C)=O)CC[C@H](OC)[C@]34C1[C@H](C[C@H]23)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@]1(O)[C@H]2OC,585.31704,[M+H]+,45.0,val,CCN1C[C@]2(OC(=O)c3ccccc3NC(C)=O)CC[C@H](OC)[C@]34C1[C@H](C[C@H]23)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@]1(O)[C@H]2OC +498667,CCN1C[C@]2(OC(=O)c3ccccc3NC(C)=O)CC[C@H](OC)[C@]34C1[C@H](C[C@H]23)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@]1(O)[C@H]2OC,585.31704,[M+H]+,60.0,val,CCN1C[C@]2(OC(=O)c3ccccc3NC(C)=O)CC[C@H](OC)[C@]34C1[C@H](C[C@H]23)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@]1(O)[C@H]2OC +498668,CCN1C[C@]2(OC(=O)c3ccccc3NC(C)=O)CC[C@H](OC)[C@]34C1[C@H](C[C@H]23)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@]1(O)[C@H]2OC,585.31704,[M+H]+,45.0,val,CCN1C[C@]2(OC(=O)c3ccccc3NC(C)=O)CC[C@H](OC)[C@]34C1[C@H](C[C@H]23)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@]1(O)[C@H]2OC +498669,C=CC1=C(C)C2=NC1=CC1=NC(=CC3=C(C)C4=C(O)CC(=C5NC(=C2)[C@@H](C)[C@@H]5CCC(=O)O)C4=N3)C(CC)=C1C,535.27037,[M+H]+,20.0,val,C=CC1=C(C)C2=NC1=CC1=NC(=CC3=C(C)C4=C(O)CC(=C5NC(=C2)[C@@H](C)[C@@H]5CCC(=O)O)C4=N3)C(CC)=C1C +498670,C=CC1=C(C)C2=NC1=CC1=NC(=CC3=C(C)C4=C(O)CC(=C5NC(=C2)[C@@H](C)[C@@H]5CCC(=O)O)C4=N3)C(CC)=C1C,535.27037,[M+H]+,20.0,val,C=CC1=C(C)C2=NC1=CC1=NC(=CC3=C(C)C4=C(O)CC(=C5NC(=C2)[C@@H](C)[C@@H]5CCC(=O)O)C4=N3)C(CC)=C1C +498671,C=CC1=C(C)C2=NC1=CC1=NC(=CC3=C(C)C4=C(O)CC(=C5NC(=C2)[C@@H](C)[C@@H]5CCC(=O)O)C4=N3)C(CC)=C1C,535.27037,[M+H]+,60.0,val,C=CC1=C(C)C2=NC1=CC1=NC(=CC3=C(C)C4=C(O)CC(=C5NC(=C2)[C@@H](C)[C@@H]5CCC(=O)O)C4=N3)C(CC)=C1C +498672,C=CC1=C(C)C2=NC1=CC1=NC(=CC3=C(C)C4=C(O)CC(=C5NC(=C2)[C@@H](C)[C@@H]5CCC(=O)O)C4=N3)C(CC)=C1C,535.27037,[M+H]+,60.0,val,C=CC1=C(C)C2=NC1=CC1=NC(=CC3=C(C)C4=C(O)CC(=C5NC(=C2)[C@@H](C)[C@@H]5CCC(=O)O)C4=N3)C(CC)=C1C +498673,CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O,559.26028,[M+H]+,20.0,val,CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O +498674,CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O,559.26028,[M+H]+,20.0,val,CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O +498675,CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O,559.26028,[M+H]+,60.0,val,CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O +498676,CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O,559.26028,[M+H]+,30.0,val,CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O +498677,CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O,559.26028,[M+H]+,20.0,val,CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O +498678,CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@H](O)C[C@H](O)CC(=O)O,559.26028,[M+H]+,20.0,val,CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@H](O)C[C@H](O)CC(=O)O +498679,CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@H](O)C[C@H](O)CC(=O)O,559.26028,[M+H]+,20.0,val,CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@H](O)C[C@H](O)CC(=O)O +498680,CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@H](O)C[C@H](O)CC(=O)O,559.26028,[M+H]+,60.0,val,CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@H](O)C[C@H](O)CC(=O)O +498681,CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@H](O)C[C@H](O)CC(=O)O,559.26028,[M+H]+,15.0,val,CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@H](O)C[C@H](O)CC(=O)O +498682,CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@H](O)C[C@H](O)CC(=O)O,559.26028,[M+H]+,20.0,val,CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@H](O)C[C@H](O)CC(=O)O +498683,CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O,559.26028,[M+H]+,20.0,val,CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O +498684,CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O,559.26028,[M+H]+,20.0,val,CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O +498685,CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O,559.26028,[M+H]+,60.0,val,CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O +498686,CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O,559.26028,[M+H]+,30.0,val,CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O +498687,CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O,559.26028,[M+H]+,20.0,val,CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O +498688,CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O,557.24572,[M-H]-,20.0,val,CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O +498689,CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O,557.24572,[M-H]-,20.0,val,CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O +498690,CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O,557.24572,[M-H]-,60.0,val,CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O +498691,CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O,557.24572,[M-H]-,30.0,val,CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O +498692,CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O,557.24572,[M-H]-,20.0,val,CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O +498693,CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O,557.24572,[M-H]-,60.0,val,CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O +498694,CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O,557.24572,[M-H]-,30.0,val,CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O +498695,CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O,557.24572,[M-H]-,20.0,val,CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O +498696,CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O,557.24572,[M-H]-,20.0,val,CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O +498697,CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O,557.24572,[M-H]-,20.0,val,CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O +498698,CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O,557.24572,[M-H]-,60.0,val,CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O +498699,CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O,557.24572,[M-H]-,30.0,val,CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O +498700,CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O,557.24572,[M-H]-,20.0,val,CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O +498701,CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O,557.24572,[M-H]-,60.0,val,CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O +498702,CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O,557.24572,[M-H]-,30.0,val,CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O +498703,CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O,557.24572,[M-H]-,20.0,val,CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O +498704,CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O,593.2224,[M+Cl]-,20.0,val,CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O +498705,CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O,593.2224,[M+Cl]-,20.0,val,CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O +498706,CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O,593.2224,[M+Cl]-,60.0,val,CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O +498707,CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O,593.2224,[M+Cl]-,20.0,val,CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O +498708,CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O,559.26028,[M+H]+,20.0,val,CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O +498709,CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O,559.26028,[M+H]+,20.0,val,CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O +498710,CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O,559.26028,[M+H]+,60.0,val,CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O +498711,CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O,559.26028,[M+H]+,30.0,val,CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O +498712,CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O,559.26028,[M+H]+,20.0,val,CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O +498713,CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O,559.26028,[M+H]+,60.0,val,CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O +498714,CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O,559.26028,[M+H]+,30.0,val,CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O +498715,CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O,559.26028,[M+H]+,20.0,val,CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O +498716,CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O,559.26028,[M+H]+,20.0,val,CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O +498717,CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O,559.26028,[M+H]+,20.0,val,CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O +498718,CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O,559.26028,[M+H]+,60.0,val,CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O +498719,CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O,559.26028,[M+H]+,30.0,val,CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O +498720,CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O,559.26028,[M+H]+,20.0,val,CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O +498721,CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O,559.26028,[M+H]+,60.0,val,CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O +498722,CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O,559.26028,[M+H]+,30.0,val,CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O +498723,CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O,559.26028,[M+H]+,20.0,val,CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O +498724,CC(C)NCC(O)COC(Cn1c2ccccc2c2ccccc21)Cn1c2ccccc2c2ccccc21,506.2802,[M+H]+,20.0,val,CC(C)NCC(O)COC(Cn1c2ccccc2c2ccccc21)Cn1c2ccccc2c2ccccc21 +498725,CC(C)NCC(O)COC(Cn1c2ccccc2c2ccccc21)Cn1c2ccccc2c2ccccc21,506.2802,[M+H]+,20.0,val,CC(C)NCC(O)COC(Cn1c2ccccc2c2ccccc21)Cn1c2ccccc2c2ccccc21 +498726,CC(C)NCC(O)COC(Cn1c2ccccc2c2ccccc21)Cn1c2ccccc2c2ccccc21,506.2802,[M+H]+,60.0,val,CC(C)NCC(O)COC(Cn1c2ccccc2c2ccccc21)Cn1c2ccccc2c2ccccc21 +498727,CC(C)NCC(O)COC(Cn1c2ccccc2c2ccccc21)Cn1c2ccccc2c2ccccc21,506.2802,[M+H]+,20.0,val,CC(C)NCC(O)COC(Cn1c2ccccc2c2ccccc21)Cn1c2ccccc2c2ccccc21 +498728,CC(C)NCC(O)COC(Cn1c2ccccc2c2ccccc21)Cn1c2ccccc2c2ccccc21,506.2802,[M+H]+,45.0,val,CC(C)NCC(O)COC(Cn1c2ccccc2c2ccccc21)Cn1c2ccccc2c2ccccc21 +498729,CC(C)NCC(O)COC(Cn1c2ccccc2c2ccccc21)Cn1c2ccccc2c2ccccc21,506.2802,[M+H]+,60.0,val,CC(C)NCC(O)COC(Cn1c2ccccc2c2ccccc21)Cn1c2ccccc2c2ccccc21 +498730,CC(C)NCC(O)COC(Cn1c2ccccc2c2ccccc21)Cn1c2ccccc2c2ccccc21,506.2802,[M+H]+,20.0,val,CC(C)NCC(O)COC(Cn1c2ccccc2c2ccccc21)Cn1c2ccccc2c2ccccc21 +498731,CC(C)NCC(O)COC(Cn1c2ccccc2c2ccccc21)Cn1c2ccccc2c2ccccc21,506.2802,[M+H]+,45.0,val,CC(C)NCC(O)COC(Cn1c2ccccc2c2ccccc21)Cn1c2ccccc2c2ccccc21 +498732,O=C1CCC(N2C(=O)c3c(C2=O)c(OCCCCCOc2ccc(CC(=O)Nc4n[nH]c(C5CCC5)c4)cc2)ccc3)C(=O)N1,612.24637,[M-H]-,20.0,val,O=C1CCC(N2C(=O)c3cccc(OCCCCCOc4ccc(CC(=O)Nc5cc(C6CCC6)[nH]n5)cc4)c3C2=O)C(=O)N1 +498733,O=C1CCC(N2C(=O)c3c(C2=O)c(OCCCCCOc2ccc(CC(=O)Nc4n[nH]c(C5CCC5)c4)cc2)ccc3)C(=O)N1,612.24637,[M-H]-,20.0,val,O=C1CCC(N2C(=O)c3cccc(OCCCCCOc4ccc(CC(=O)Nc5cc(C6CCC6)[nH]n5)cc4)c3C2=O)C(=O)N1 +498734,O=C1CCC(N2C(=O)c3c(C2=O)c(OCCCCCOc2ccc(CC(=O)Nc4n[nH]c(C5CCC5)c4)cc2)ccc3)C(=O)N1,612.24637,[M-H]-,60.0,val,O=C1CCC(N2C(=O)c3cccc(OCCCCCOc4ccc(CC(=O)Nc5cc(C6CCC6)[nH]n5)cc4)c3C2=O)C(=O)N1 +498735,O=C1CCC(N2C(=O)c3c(C2=O)c(OCCCCCOc2ccc(CC(=O)Nc4n[nH]c(C5CCC5)c4)cc2)ccc3)C(=O)N1,612.24637,[M-H]-,20.0,val,O=C1CCC(N2C(=O)c3cccc(OCCCCCOc4ccc(CC(=O)Nc5cc(C6CCC6)[nH]n5)cc4)c3C2=O)C(=O)N1 +498736,O=C1CCC(N2C(=O)c3c(C2=O)c(OCCCCCOc2ccc(CC(=O)Nc4n[nH]c(C5CCC5)c4)cc2)ccc3)C(=O)N1,612.24637,[M-H]-,45.0,val,O=C1CCC(N2C(=O)c3cccc(OCCCCCOc4ccc(CC(=O)Nc5cc(C6CCC6)[nH]n5)cc4)c3C2=O)C(=O)N1 +498737,O=C1CCC(N2C(=O)c3c(C2=O)c(OCCCCCOc2ccc(CC(=O)Nc4n[nH]c(C5CCC5)c4)cc2)ccc3)C(=O)N1,612.24637,[M-H]-,60.0,val,O=C1CCC(N2C(=O)c3cccc(OCCCCCOc4ccc(CC(=O)Nc5cc(C6CCC6)[nH]n5)cc4)c3C2=O)C(=O)N1 +498738,O=C1CCC(N2C(=O)c3c(C2=O)c(OCCCCCOc2ccc(CC(=O)Nc4n[nH]c(C5CCC5)c4)cc2)ccc3)C(=O)N1,612.24637,[M-H]-,20.0,val,O=C1CCC(N2C(=O)c3cccc(OCCCCCOc4ccc(CC(=O)Nc5cc(C6CCC6)[nH]n5)cc4)c3C2=O)C(=O)N1 +498739,O=C1CCC(N2C(=O)c3c(C2=O)c(OCCCCCOc2ccc(CC(=O)Nc4n[nH]c(C5CCC5)c4)cc2)ccc3)C(=O)N1,612.24637,[M-H]-,45.0,val,O=C1CCC(N2C(=O)c3cccc(OCCCCCOc4ccc(CC(=O)Nc5cc(C6CCC6)[nH]n5)cc4)c3C2=O)C(=O)N1 +498740,O=C1CCC(N2C(=O)c3c(C2=O)c(OCCCCCOc2ccc(CC(=O)Nc4n[nH]c(C5CCC5)c4)cc2)ccc3)C(=O)N1,614.26092,[M+H]+,20.0,val,O=C1CCC(N2C(=O)c3cccc(OCCCCCOc4ccc(CC(=O)Nc5cc(C6CCC6)[nH]n5)cc4)c3C2=O)C(=O)N1 +498741,O=C1CCC(N2C(=O)c3c(C2=O)c(OCCCCCOc2ccc(CC(=O)Nc4n[nH]c(C5CCC5)c4)cc2)ccc3)C(=O)N1,614.26092,[M+H]+,20.0,val,O=C1CCC(N2C(=O)c3cccc(OCCCCCOc4ccc(CC(=O)Nc5cc(C6CCC6)[nH]n5)cc4)c3C2=O)C(=O)N1 +498742,O=C1CCC(N2C(=O)c3c(C2=O)c(OCCCCCOc2ccc(CC(=O)Nc4n[nH]c(C5CCC5)c4)cc2)ccc3)C(=O)N1,614.26092,[M+H]+,60.0,val,O=C1CCC(N2C(=O)c3cccc(OCCCCCOc4ccc(CC(=O)Nc5cc(C6CCC6)[nH]n5)cc4)c3C2=O)C(=O)N1 +498743,O=C1CCC(N2C(=O)c3c(C2=O)c(OCCCCCOc2ccc(CC(=O)Nc4n[nH]c(C5CCC5)c4)cc2)ccc3)C(=O)N1,614.26092,[M+H]+,30.0,val,O=C1CCC(N2C(=O)c3cccc(OCCCCCOc4ccc(CC(=O)Nc5cc(C6CCC6)[nH]n5)cc4)c3C2=O)C(=O)N1 +498744,O=C1CCC(N2C(=O)c3c(C2=O)c(OCCCCCOc2ccc(CC(=O)Nc4n[nH]c(C5CCC5)c4)cc2)ccc3)C(=O)N1,614.26092,[M+H]+,20.0,val,O=C1CCC(N2C(=O)c3cccc(OCCCCCOc4ccc(CC(=O)Nc5cc(C6CCC6)[nH]n5)cc4)c3C2=O)C(=O)N1 +498745,O=C1CCC(N2C(=O)c3c(C2=O)c(OCCCCCOc2ccc(CC(=O)Nc4n[nH]c(C5CCC5)c4)cc2)ccc3)C(=O)N1,614.26092,[M+H]+,60.0,val,O=C1CCC(N2C(=O)c3cccc(OCCCCCOc4ccc(CC(=O)Nc5cc(C6CCC6)[nH]n5)cc4)c3C2=O)C(=O)N1 +498746,O=C1CCC(N2C(=O)c3c(C2=O)c(OCCCCCOc2ccc(CC(=O)Nc4n[nH]c(C5CCC5)c4)cc2)ccc3)C(=O)N1,614.26092,[M+H]+,30.0,val,O=C1CCC(N2C(=O)c3cccc(OCCCCCOc4ccc(CC(=O)Nc5cc(C6CCC6)[nH]n5)cc4)c3C2=O)C(=O)N1 +498747,O=C1CCC(N2C(=O)c3c(C2=O)c(OCCCCCOc2ccc(CC(=O)Nc4n[nH]c(C5CCC5)c4)cc2)ccc3)C(=O)N1,614.26092,[M+H]+,20.0,val,O=C1CCC(N2C(=O)c3cccc(OCCCCCOc4ccc(CC(=O)Nc5cc(C6CCC6)[nH]n5)cc4)c3C2=O)C(=O)N1 +498748,Cc1c(-c2cn(C)c(=O)c(Nc3ccc([C@@H]4C(=O)N(C)CCN4C)cc3)n2)cccc1NC(=O)c1cc2c(CCCC2)s1,595.24968,[M-H]-,20.0,val,Cc1c(NC(=O)c2cc3c(s2)CCCC3)cccc1-c1cn(C)c(=O)c(Nc2ccc([C@@H]3C(=O)N(C)CCN3C)cc2)n1 +498749,Cc1c(-c2cn(C)c(=O)c(Nc3ccc([C@@H]4C(=O)N(C)CCN4C)cc3)n2)cccc1NC(=O)c1cc2c(CCCC2)s1,595.24968,[M-H]-,20.0,val,Cc1c(NC(=O)c2cc3c(s2)CCCC3)cccc1-c1cn(C)c(=O)c(Nc2ccc([C@@H]3C(=O)N(C)CCN3C)cc2)n1 +498750,Cc1c(-c2cn(C)c(=O)c(Nc3ccc([C@@H]4C(=O)N(C)CCN4C)cc3)n2)cccc1NC(=O)c1cc2c(CCCC2)s1,595.24968,[M-H]-,60.0,val,Cc1c(NC(=O)c2cc3c(s2)CCCC3)cccc1-c1cn(C)c(=O)c(Nc2ccc([C@@H]3C(=O)N(C)CCN3C)cc2)n1 +498751,Cc1c(-c2cn(C)c(=O)c(Nc3ccc([C@@H]4C(=O)N(C)CCN4C)cc3)n2)cccc1NC(=O)c1cc2c(CCCC2)s1,595.24968,[M-H]-,20.0,val,Cc1c(NC(=O)c2cc3c(s2)CCCC3)cccc1-c1cn(C)c(=O)c(Nc2ccc([C@@H]3C(=O)N(C)CCN3C)cc2)n1 +498752,Cc1c(-c2cn(C)c(=O)c(Nc3ccc([C@@H]4C(=O)N(C)CCN4C)cc3)n2)cccc1NC(=O)c1cc2c(CCCC2)s1,595.24968,[M-H]-,45.0,val,Cc1c(NC(=O)c2cc3c(s2)CCCC3)cccc1-c1cn(C)c(=O)c(Nc2ccc([C@@H]3C(=O)N(C)CCN3C)cc2)n1 +498753,Cc1c(-c2cn(C)c(=O)c(Nc3ccc([C@H]4C(=O)N(C)CCN4C)cc3)n2)cccc1NC(=O)c1cc2c(CCCC2)s1,595.24968,[M-H]-,20.0,val,Cc1c(NC(=O)c2cc3c(s2)CCCC3)cccc1-c1cn(C)c(=O)c(Nc2ccc([C@H]3C(=O)N(C)CCN3C)cc2)n1 +498754,Cc1c(-c2cn(C)c(=O)c(Nc3ccc([C@H]4C(=O)N(C)CCN4C)cc3)n2)cccc1NC(=O)c1cc2c(CCCC2)s1,595.24968,[M-H]-,20.0,val,Cc1c(NC(=O)c2cc3c(s2)CCCC3)cccc1-c1cn(C)c(=O)c(Nc2ccc([C@H]3C(=O)N(C)CCN3C)cc2)n1 +498755,Cc1c(-c2cn(C)c(=O)c(Nc3ccc([C@H]4C(=O)N(C)CCN4C)cc3)n2)cccc1NC(=O)c1cc2c(CCCC2)s1,595.24968,[M-H]-,60.0,val,Cc1c(NC(=O)c2cc3c(s2)CCCC3)cccc1-c1cn(C)c(=O)c(Nc2ccc([C@H]3C(=O)N(C)CCN3C)cc2)n1 +498756,Cc1c(-c2cn(C)c(=O)c(Nc3ccc([C@H]4C(=O)N(C)CCN4C)cc3)n2)cccc1NC(=O)c1cc2c(CCCC2)s1,595.24968,[M-H]-,20.0,val,Cc1c(NC(=O)c2cc3c(s2)CCCC3)cccc1-c1cn(C)c(=O)c(Nc2ccc([C@H]3C(=O)N(C)CCN3C)cc2)n1 +498757,Cc1c(-c2cn(C)c(=O)c(Nc3ccc([C@H]4C(=O)N(C)CCN4C)cc3)n2)cccc1NC(=O)c1cc2c(CCCC2)s1,595.24968,[M-H]-,45.0,val,Cc1c(NC(=O)c2cc3c(s2)CCCC3)cccc1-c1cn(C)c(=O)c(Nc2ccc([C@H]3C(=O)N(C)CCN3C)cc2)n1 +498758,Cc1c(-c2cn(C)c(=O)c(Nc3ccc(C4C(=O)N(C)CCN4C)cc3)n2)cccc1NC(=O)c1cc2c(CCCC2)s1,597.26424,[M+H]+,30.0,val,Cc1c(NC(=O)c2cc3c(s2)CCCC3)cccc1-c1cn(C)c(=O)c(Nc2ccc(C3C(=O)N(C)CCN3C)cc2)n1 +498759,Cc1c(-c2cn(C)c(=O)c(Nc3ccc(C4C(=O)N(C)CCN4C)cc3)n2)cccc1NC(=O)c1cc2c(CCCC2)s1,597.26424,[M+H]+,30.0,val,Cc1c(NC(=O)c2cc3c(s2)CCCC3)cccc1-c1cn(C)c(=O)c(Nc2ccc(C3C(=O)N(C)CCN3C)cc2)n1 +498760,Cc1c(-c2cn(C)c(=O)c(Nc3ccc(C4C(=O)N(C)CCN4C)cc3)n2)cccc1NC(=O)c1cc2c(CCCC2)s1,597.26424,[M+H]+,20.0,val,Cc1c(NC(=O)c2cc3c(s2)CCCC3)cccc1-c1cn(C)c(=O)c(Nc2ccc(C3C(=O)N(C)CCN3C)cc2)n1 +498761,Cc1c(-c2cn(C)c(=O)c(Nc3ccc(C4C(=O)N(C)CCN4C)cc3)n2)cccc1NC(=O)c1cc2c(CCCC2)s1,597.26424,[M+H]+,30.0,val,Cc1c(NC(=O)c2cc3c(s2)CCCC3)cccc1-c1cn(C)c(=O)c(Nc2ccc(C3C(=O)N(C)CCN3C)cc2)n1 +498762,Cc1c(-c2cn(C)c(=O)c(Nc3ccc(C4C(=O)N(C)CCN4C)cc3)n2)cccc1NC(=O)c1cc2c(CCCC2)s1,597.26424,[M+H]+,30.0,val,Cc1c(NC(=O)c2cc3c(s2)CCCC3)cccc1-c1cn(C)c(=O)c(Nc2ccc(C3C(=O)N(C)CCN3C)cc2)n1 +498763,Cc1c(-c2cn(C)c(=O)c(Nc3ccc([C@@H]4C(=O)N(C)CCN4C)cc3)n2)cccc1NC(=O)c1cc2c(CCCC2)s1,597.26424,[M+H]+,20.0,val,Cc1c(NC(=O)c2cc3c(s2)CCCC3)cccc1-c1cn(C)c(=O)c(Nc2ccc([C@@H]3C(=O)N(C)CCN3C)cc2)n1 +498764,Cc1c(-c2cn(C)c(=O)c(Nc3ccc([C@@H]4C(=O)N(C)CCN4C)cc3)n2)cccc1NC(=O)c1cc2c(CCCC2)s1,597.26424,[M+H]+,20.0,val,Cc1c(NC(=O)c2cc3c(s2)CCCC3)cccc1-c1cn(C)c(=O)c(Nc2ccc([C@@H]3C(=O)N(C)CCN3C)cc2)n1 +498765,Cc1c(-c2cn(C)c(=O)c(Nc3ccc([C@@H]4C(=O)N(C)CCN4C)cc3)n2)cccc1NC(=O)c1cc2c(CCCC2)s1,597.26424,[M+H]+,60.0,val,Cc1c(NC(=O)c2cc3c(s2)CCCC3)cccc1-c1cn(C)c(=O)c(Nc2ccc([C@@H]3C(=O)N(C)CCN3C)cc2)n1 +498766,Cc1c(-c2cn(C)c(=O)c(Nc3ccc([C@@H]4C(=O)N(C)CCN4C)cc3)n2)cccc1NC(=O)c1cc2c(CCCC2)s1,597.26424,[M+H]+,30.0,val,Cc1c(NC(=O)c2cc3c(s2)CCCC3)cccc1-c1cn(C)c(=O)c(Nc2ccc([C@@H]3C(=O)N(C)CCN3C)cc2)n1 +498767,Cc1c(-c2cn(C)c(=O)c(Nc3ccc([C@@H]4C(=O)N(C)CCN4C)cc3)n2)cccc1NC(=O)c1cc2c(CCCC2)s1,597.26424,[M+H]+,20.0,val,Cc1c(NC(=O)c2cc3c(s2)CCCC3)cccc1-c1cn(C)c(=O)c(Nc2ccc([C@@H]3C(=O)N(C)CCN3C)cc2)n1 +498768,Cc1c(-c2cn(C)c(=O)c(Nc3ccc([C@@H]4C(=O)N(C)CCN4C)cc3)n2)cccc1NC(=O)c1cc2c(CCCC2)s1,597.26424,[M+H]+,60.0,val,Cc1c(NC(=O)c2cc3c(s2)CCCC3)cccc1-c1cn(C)c(=O)c(Nc2ccc([C@@H]3C(=O)N(C)CCN3C)cc2)n1 +498769,Cc1c(-c2cn(C)c(=O)c(Nc3ccc([C@@H]4C(=O)N(C)CCN4C)cc3)n2)cccc1NC(=O)c1cc2c(CCCC2)s1,597.26424,[M+H]+,30.0,val,Cc1c(NC(=O)c2cc3c(s2)CCCC3)cccc1-c1cn(C)c(=O)c(Nc2ccc([C@@H]3C(=O)N(C)CCN3C)cc2)n1 +498770,Cc1c(-c2cn(C)c(=O)c(Nc3ccc([C@@H]4C(=O)N(C)CCN4C)cc3)n2)cccc1NC(=O)c1cc2c(CCCC2)s1,597.26424,[M+H]+,20.0,val,Cc1c(NC(=O)c2cc3c(s2)CCCC3)cccc1-c1cn(C)c(=O)c(Nc2ccc([C@@H]3C(=O)N(C)CCN3C)cc2)n1 +498771,Cc1c(-c2cn(C)c(=O)c(Nc3ccc([C@H]4C(=O)N(C)CCN4C)cc3)n2)cccc1NC(=O)c1cc2c(CCCC2)s1,597.26424,[M+H]+,20.0,val,Cc1c(NC(=O)c2cc3c(s2)CCCC3)cccc1-c1cn(C)c(=O)c(Nc2ccc([C@H]3C(=O)N(C)CCN3C)cc2)n1 +498772,Cc1c(-c2cn(C)c(=O)c(Nc3ccc([C@H]4C(=O)N(C)CCN4C)cc3)n2)cccc1NC(=O)c1cc2c(CCCC2)s1,597.26424,[M+H]+,20.0,val,Cc1c(NC(=O)c2cc3c(s2)CCCC3)cccc1-c1cn(C)c(=O)c(Nc2ccc([C@H]3C(=O)N(C)CCN3C)cc2)n1 +498773,Cc1c(-c2cn(C)c(=O)c(Nc3ccc([C@H]4C(=O)N(C)CCN4C)cc3)n2)cccc1NC(=O)c1cc2c(CCCC2)s1,597.26424,[M+H]+,60.0,val,Cc1c(NC(=O)c2cc3c(s2)CCCC3)cccc1-c1cn(C)c(=O)c(Nc2ccc([C@H]3C(=O)N(C)CCN3C)cc2)n1 +498774,Cc1c(-c2cn(C)c(=O)c(Nc3ccc([C@H]4C(=O)N(C)CCN4C)cc3)n2)cccc1NC(=O)c1cc2c(CCCC2)s1,597.26424,[M+H]+,30.0,val,Cc1c(NC(=O)c2cc3c(s2)CCCC3)cccc1-c1cn(C)c(=O)c(Nc2ccc([C@H]3C(=O)N(C)CCN3C)cc2)n1 +498775,Cc1c(-c2cn(C)c(=O)c(Nc3ccc([C@H]4C(=O)N(C)CCN4C)cc3)n2)cccc1NC(=O)c1cc2c(CCCC2)s1,597.26424,[M+H]+,20.0,val,Cc1c(NC(=O)c2cc3c(s2)CCCC3)cccc1-c1cn(C)c(=O)c(Nc2ccc([C@H]3C(=O)N(C)CCN3C)cc2)n1 +498776,Cc1c(-c2cn(C)c(=O)c(Nc3ccc([C@H]4C(=O)N(C)CCN4C)cc3)n2)cccc1NC(=O)c1cc2c(CCCC2)s1,597.26424,[M+H]+,60.0,val,Cc1c(NC(=O)c2cc3c(s2)CCCC3)cccc1-c1cn(C)c(=O)c(Nc2ccc([C@H]3C(=O)N(C)CCN3C)cc2)n1 +498777,Cc1c(-c2cn(C)c(=O)c(Nc3ccc([C@H]4C(=O)N(C)CCN4C)cc3)n2)cccc1NC(=O)c1cc2c(CCCC2)s1,597.26424,[M+H]+,30.0,val,Cc1c(NC(=O)c2cc3c(s2)CCCC3)cccc1-c1cn(C)c(=O)c(Nc2ccc([C@H]3C(=O)N(C)CCN3C)cc2)n1 +498778,Cc1c(-c2cn(C)c(=O)c(Nc3ccc([C@H]4C(=O)N(C)CCN4C)cc3)n2)cccc1NC(=O)c1cc2c(CCCC2)s1,597.26424,[M+H]+,20.0,val,Cc1c(NC(=O)c2cc3c(s2)CCCC3)cccc1-c1cn(C)c(=O)c(Nc2ccc([C@H]3C(=O)N(C)CCN3C)cc2)n1 +498779,CC(=O)OC1/C(C)=C/C(=O)C(OC(C)=O)C(C)(C)C=CC(C)C(=O)C2(OC(C)=O)CC(C)C(OC(=O)c3ccccc3)C12,614.29597,[M+NH4]+,20.0,val,CC(=O)OC1/C(C)=C/C(=O)C(OC(C)=O)C(C)(C)C=CC(C)C(=O)C2(OC(C)=O)CC(C)C(OC(=O)c3ccccc3)C12 +498780,CC(=O)OC1/C(C)=C/C(=O)C(OC(C)=O)C(C)(C)C=CC(C)C(=O)C2(OC(C)=O)CC(C)C(OC(=O)c3ccccc3)C12,614.29597,[M+NH4]+,20.0,val,CC(=O)OC1/C(C)=C/C(=O)C(OC(C)=O)C(C)(C)C=CC(C)C(=O)C2(OC(C)=O)CC(C)C(OC(=O)c3ccccc3)C12 +498781,CC(=O)OC1/C(C)=C/C(=O)C(OC(C)=O)C(C)(C)C=CC(C)C(=O)C2(OC(C)=O)CC(C)C(OC(=O)c3ccccc3)C12,614.29597,[M+NH4]+,60.0,val,CC(=O)OC1/C(C)=C/C(=O)C(OC(C)=O)C(C)(C)C=CC(C)C(=O)C2(OC(C)=O)CC(C)C(OC(=O)c3ccccc3)C12 +498782,CC(=O)OC1/C(C)=C/C(=O)C(OC(C)=O)C(C)(C)C=CC(C)C(=O)C2(OC(C)=O)CC(C)C(OC(=O)c3ccccc3)C12,614.29597,[M+NH4]+,15.0,val,CC(=O)OC1/C(C)=C/C(=O)C(OC(C)=O)C(C)(C)C=CC(C)C(=O)C2(OC(C)=O)CC(C)C(OC(=O)c3ccccc3)C12 +498783,CC(=O)OC1/C(C)=C/C(=O)C(OC(C)=O)C(C)(C)C=CC(C)C(=O)C2(OC(C)=O)CC(C)C(OC(=O)c3ccccc3)C12,614.29597,[M+NH4]+,20.0,val,CC(=O)OC1/C(C)=C/C(=O)C(OC(C)=O)C(C)(C)C=CC(C)C(=O)C2(OC(C)=O)CC(C)C(OC(=O)c3ccccc3)C12 +498784,CC(=O)OC1/C(C)=C/C(=O)C(OC(C)=O)C(C)(C)C=CC(C)C(=O)C2(OC(C)=O)CC(C)C(OC(=O)c3ccccc3)C12,614.29597,[M+NH4]+,60.0,val,CC(=O)OC1/C(C)=C/C(=O)C(OC(C)=O)C(C)(C)C=CC(C)C(=O)C2(OC(C)=O)CC(C)C(OC(=O)c3ccccc3)C12 +498785,CC(=O)OC1/C(C)=C/C(=O)C(OC(C)=O)C(C)(C)C=CC(C)C(=O)C2(OC(C)=O)CC(C)C(OC(=O)c3ccccc3)C12,614.29597,[M+NH4]+,15.0,val,CC(=O)OC1/C(C)=C/C(=O)C(OC(C)=O)C(C)(C)C=CC(C)C(=O)C2(OC(C)=O)CC(C)C(OC(=O)c3ccccc3)C12 +498786,CC(=O)OC1/C(C)=C/C(=O)C(OC(C)=O)C(C)(C)C=CC(C)C(=O)C2(OC(C)=O)CC(C)C(OC(=O)c3ccccc3)C12,614.29597,[M+NH4]+,20.0,val,CC(=O)OC1/C(C)=C/C(=O)C(OC(C)=O)C(C)(C)C=CC(C)C(=O)C2(OC(C)=O)CC(C)C(OC(=O)c3ccccc3)C12 +498787,COc1ccc(-c2oc3c(CC=C(C)C)c(O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1,659.23453,[M-H]-,20.0,val,COc1ccc(-c2oc3c(CC=C(C)C)c(O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1 +498788,COc1ccc(-c2oc3c(CC=C(C)C)c(O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1,659.23453,[M-H]-,20.0,val,COc1ccc(-c2oc3c(CC=C(C)C)c(O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1 +498789,COc1ccc(-c2oc3c(CC=C(C)C)c(O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1,659.23453,[M-H]-,45.0,val,COc1ccc(-c2oc3c(CC=C(C)C)c(O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1 +498790,COc1ccc(-c2oc3c(CC=C(C)C)c(O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1,659.23453,[M-H]-,60.0,val,COc1ccc(-c2oc3c(CC=C(C)C)c(O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1 +498791,COc1ccc(-c2oc3c(CC=C(C)C)c(O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1,659.23453,[M-H]-,20.0,val,COc1ccc(-c2oc3c(CC=C(C)C)c(O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1 +498792,COc1ccc(-c2oc3c(CC=C(C)C)c(O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1,659.23453,[M-H]-,60.0,val,COc1ccc(-c2oc3c(CC=C(C)C)c(O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1 +498793,COc1ccc(-c2oc3c(CC=C(C)C)c(O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1,659.23453,[M-H]-,45.0,val,COc1ccc(-c2oc3c(CC=C(C)C)c(O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1 +498794,COc1ccc(-c2oc3c(CC=C(C)C)c(O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1,659.23453,[M-H]-,20.0,val,COc1ccc(-c2oc3c(CC=C(C)C)c(O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1 +498795,COc1ccc(-c2oc3c(CC=C(C)C)c(O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1,661.24908,[M+H]+,20.0,val,COc1ccc(-c2oc3c(CC=C(C)C)c(O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1 +498796,COc1ccc(-c2oc3c(CC=C(C)C)c(O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1,661.24908,[M+H]+,20.0,val,COc1ccc(-c2oc3c(CC=C(C)C)c(O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1 +498797,COc1ccc(-c2oc3c(CC=C(C)C)c(O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1,661.24908,[M+H]+,60.0,val,COc1ccc(-c2oc3c(CC=C(C)C)c(O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1 +498798,COc1ccc(-c2oc3c(CC=C(C)C)c(O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1,661.24908,[M+H]+,15.0,val,COc1ccc(-c2oc3c(CC=C(C)C)c(O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1 +498799,COc1ccc(-c2oc3c(CC=C(C)C)c(O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1,661.24908,[M+H]+,20.0,val,COc1ccc(-c2oc3c(CC=C(C)C)c(O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1 +498800,COc1ccc(-c2oc3c(CC=C(C)C)c(O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1,661.24908,[M+H]+,20.0,val,COc1ccc(-c2oc3c(CC=C(C)C)c(O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1 +498801,COc1ccc(-c2oc3c(CC=C(C)C)c(O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1,661.24908,[M+H]+,15.0,val,COc1ccc(-c2oc3c(CC=C(C)C)c(O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1 +498802,COc1ccc(-c2oc3c(CC=C(C)C)c(O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1,661.24908,[M+H]+,60.0,val,COc1ccc(-c2oc3c(CC=C(C)C)c(O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1 +498803,CC(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)[C@@H](O)[C@H](OC(C)=O)C(=C1C)C2(C)C,675.26583,[M+FA]-,20.0,val,CC(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)[C@@H](O)[C@H](OC(C)=O)C(=C1C)C2(C)C +498804,CC(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)[C@@H](O)[C@H](OC(C)=O)C(=C1C)C2(C)C,675.26583,[M+FA]-,20.0,val,CC(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)[C@@H](O)[C@H](OC(C)=O)C(=C1C)C2(C)C +498805,CC(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)[C@@H](O)[C@H](OC(C)=O)C(=C1C)C2(C)C,675.26583,[M+FA]-,60.0,val,CC(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)[C@@H](O)[C@H](OC(C)=O)C(=C1C)C2(C)C +498806,CC(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)[C@@H](O)[C@H](OC(C)=O)C(=C1C)C2(C)C,675.26583,[M+FA]-,15.0,val,CC(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)[C@@H](O)[C@H](OC(C)=O)C(=C1C)C2(C)C +498807,CC(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)[C@@H](O)[C@H](OC(C)=O)C(=C1C)C2(C)C,675.26583,[M+FA]-,20.0,val,CC(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)[C@@H](O)[C@H](OC(C)=O)C(=C1C)C2(C)C +498808,CC(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)[C@@H](O)[C@H](OC(C)=O)C(=C1C)C2(C)C,675.26583,[M+FA]-,60.0,val,CC(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)[C@@H](O)[C@H](OC(C)=O)C(=C1C)C2(C)C +498809,CC(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)[C@@H](O)[C@H](OC(C)=O)C(=C1C)C2(C)C,675.26583,[M+FA]-,15.0,val,CC(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)[C@@H](O)[C@H](OC(C)=O)C(=C1C)C2(C)C +498810,CC(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)[C@@H](O)[C@H](OC(C)=O)C(=C1C)C2(C)C,675.26583,[M+FA]-,20.0,val,CC(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)[C@@H](O)[C@H](OC(C)=O)C(=C1C)C2(C)C +498811,C/C=C/C=C/C=C/C(=O)OC1C(NC(CCC(=O)O)C(=O)O)C2=C(C(=O)N(C(CCC(=O)O)C(=O)O)C2)C2(C)CCCC(C)(C)C12,627.29123,[M+H-H2O]+,20.0,val,C/C=C/C=C/C=C/C(=O)OC1C(NC(CCC(=O)O)C(=O)O)C2=C(C(=O)N(C(CCC(=O)O)C(=O)O)C2)C2(C)CCCC(C)(C)C12 +498812,C/C=C/C=C/C=C/C(=O)OC1C(NC(CCC(=O)O)C(=O)O)C2=C(C(=O)N(C(CCC(=O)O)C(=O)O)C2)C2(C)CCCC(C)(C)C12,627.29123,[M+H-H2O]+,20.0,val,C/C=C/C=C/C=C/C(=O)OC1C(NC(CCC(=O)O)C(=O)O)C2=C(C(=O)N(C(CCC(=O)O)C(=O)O)C2)C2(C)CCCC(C)(C)C12 +498813,C/C=C/C=C/C=C/C(=O)OC1C(NC(CCC(=O)O)C(=O)O)C2=C(C(=O)N(C(CCC(=O)O)C(=O)O)C2)C2(C)CCCC(C)(C)C12,627.29123,[M+H-H2O]+,60.0,val,C/C=C/C=C/C=C/C(=O)OC1C(NC(CCC(=O)O)C(=O)O)C2=C(C(=O)N(C(CCC(=O)O)C(=O)O)C2)C2(C)CCCC(C)(C)C12 +498814,C/C=C/C=C/C=C/C(=O)OC1C(NC(CCC(=O)O)C(=O)O)C2=C(C(=O)N(C(CCC(=O)O)C(=O)O)C2)C2(C)CCCC(C)(C)C12,627.29123,[M+H-H2O]+,15.0,val,C/C=C/C=C/C=C/C(=O)OC1C(NC(CCC(=O)O)C(=O)O)C2=C(C(=O)N(C(CCC(=O)O)C(=O)O)C2)C2(C)CCCC(C)(C)C12 +498815,C/C=C/C=C/C=C/C(=O)OC1C(NC(CCC(=O)O)C(=O)O)C2=C(C(=O)N(C(CCC(=O)O)C(=O)O)C2)C2(C)CCCC(C)(C)C12,627.29123,[M+H-H2O]+,20.0,val,C/C=C/C=C/C=C/C(=O)OC1C(NC(CCC(=O)O)C(=O)O)C2=C(C(=O)N(C(CCC(=O)O)C(=O)O)C2)C2(C)CCCC(C)(C)C12 +498816,C/C=C/C=C/C=C/C(=O)OC1C(NC(CCC(=O)O)C(=O)O)C2=C(C(=O)N(C(CCC(=O)O)C(=O)O)C2)C2(C)CCCC(C)(C)C12,627.29123,[M+H-H2O]+,60.0,val,C/C=C/C=C/C=C/C(=O)OC1C(NC(CCC(=O)O)C(=O)O)C2=C(C(=O)N(C(CCC(=O)O)C(=O)O)C2)C2(C)CCCC(C)(C)C12 +498817,C/C=C/C=C/C=C/C(=O)OC1C(NC(CCC(=O)O)C(=O)O)C2=C(C(=O)N(C(CCC(=O)O)C(=O)O)C2)C2(C)CCCC(C)(C)C12,627.29123,[M+H-H2O]+,15.0,val,C/C=C/C=C/C=C/C(=O)OC1C(NC(CCC(=O)O)C(=O)O)C2=C(C(=O)N(C(CCC(=O)O)C(=O)O)C2)C2(C)CCCC(C)(C)C12 +498818,C/C=C/C=C/C=C/C(=O)OC1C(NC(CCC(=O)O)C(=O)O)C2=C(C(=O)N(C(CCC(=O)O)C(=O)O)C2)C2(C)CCCC(C)(C)C12,627.29123,[M+H-H2O]+,20.0,val,C/C=C/C=C/C=C/C(=O)OC1C(NC(CCC(=O)O)C(=O)O)C2=C(C(=O)N(C(CCC(=O)O)C(=O)O)C2)C2(C)CCCC(C)(C)C12 +498819,CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C(=O)NCc1cc(C(=O)N2CCC(CN)CC2)ccc1,607.36134,[M-H]-,20.0,val,CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C(=O)NCc1cccc(C(=O)N2CCC(CN)CC2)c1 +498820,CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C(=O)NCc1cc(C(=O)N2CCC(CN)CC2)ccc1,607.36134,[M-H]-,20.0,val,CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C(=O)NCc1cccc(C(=O)N2CCC(CN)CC2)c1 +498821,CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C(=O)NCc1cc(C(=O)N2CCC(CN)CC2)ccc1,607.36134,[M-H]-,60.0,val,CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C(=O)NCc1cccc(C(=O)N2CCC(CN)CC2)c1 +498822,CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C(=O)NCc1cc(C(=O)N2CCC(CN)CC2)ccc1,607.36134,[M-H]-,30.0,val,CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C(=O)NCc1cccc(C(=O)N2CCC(CN)CC2)c1 +498823,CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C(=O)NCc1cc(C(=O)N2CCC(CN)CC2)ccc1,607.36134,[M-H]-,20.0,val,CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C(=O)NCc1cccc(C(=O)N2CCC(CN)CC2)c1 +498824,CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C(=O)NCc1cc(C(=O)N2CCC(CN)CC2)ccc1,607.36134,[M-H]-,60.0,val,CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C(=O)NCc1cccc(C(=O)N2CCC(CN)CC2)c1 +498825,CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C(=O)NCc1cc(C(=O)N2CCC(CN)CC2)ccc1,607.36134,[M-H]-,30.0,val,CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C(=O)NCc1cccc(C(=O)N2CCC(CN)CC2)c1 +498826,CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C(=O)NCc1cc(C(=O)N2CCC(CN)CC2)ccc1,607.36134,[M-H]-,20.0,val,CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C(=O)NCc1cccc(C(=O)N2CCC(CN)CC2)c1 +498827,CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C(=O)NCc1cc(C(=O)N2CCC(CN)CC2)ccc1,643.33802,[M+Cl]-,20.0,val,CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C(=O)NCc1cccc(C(=O)N2CCC(CN)CC2)c1 +498828,CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C(=O)NCc1cc(C(=O)N2CCC(CN)CC2)ccc1,643.33802,[M+Cl]-,20.0,val,CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C(=O)NCc1cccc(C(=O)N2CCC(CN)CC2)c1 +498829,CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C(=O)NCc1cc(C(=O)N2CCC(CN)CC2)ccc1,643.33802,[M+Cl]-,60.0,val,CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C(=O)NCc1cccc(C(=O)N2CCC(CN)CC2)c1 +498830,CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C(=O)NCc1cc(C(=O)N2CCC(CN)CC2)ccc1,643.33802,[M+Cl]-,30.0,val,CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C(=O)NCc1cccc(C(=O)N2CCC(CN)CC2)c1 +498831,CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C(=O)NCc1cc(C(=O)N2CCC(CN)CC2)ccc1,643.33802,[M+Cl]-,20.0,val,CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C(=O)NCc1cccc(C(=O)N2CCC(CN)CC2)c1 +498832,CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C(=O)NCc1cc(C(=O)N2CCC(CN)CC2)ccc1,653.36682,[M+FA]-,20.0,val,CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C(=O)NCc1cccc(C(=O)N2CCC(CN)CC2)c1 +498833,CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C(=O)NCc1cc(C(=O)N2CCC(CN)CC2)ccc1,653.36682,[M+FA]-,20.0,val,CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C(=O)NCc1cccc(C(=O)N2CCC(CN)CC2)c1 +498834,CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C(=O)NCc1cc(C(=O)N2CCC(CN)CC2)ccc1,653.36682,[M+FA]-,60.0,val,CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C(=O)NCc1cccc(C(=O)N2CCC(CN)CC2)c1 +498835,CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C(=O)NCc1cc(C(=O)N2CCC(CN)CC2)ccc1,653.36682,[M+FA]-,15.0,val,CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C(=O)NCc1cccc(C(=O)N2CCC(CN)CC2)c1 +498836,CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C(=O)NCc1cc(C(=O)N2CCC(CN)CC2)ccc1,653.36682,[M+FA]-,20.0,val,CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C(=O)NCc1cccc(C(=O)N2CCC(CN)CC2)c1 +498837,CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C(=O)NCc1cc(C(=O)N2CCC(CN)CC2)ccc1,653.36682,[M+FA]-,60.0,val,CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C(=O)NCc1cccc(C(=O)N2CCC(CN)CC2)c1 +498838,CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C(=O)NCc1cc(C(=O)N2CCC(CN)CC2)ccc1,653.36682,[M+FA]-,15.0,val,CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C(=O)NCc1cccc(C(=O)N2CCC(CN)CC2)c1 +498839,CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C(=O)NCc1cc(C(=O)N2CCC(CN)CC2)ccc1,653.36682,[M+FA]-,20.0,val,CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C(=O)NCc1cccc(C(=O)N2CCC(CN)CC2)c1 +498840,CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C(=O)NCc1cc(C(=O)N2CCC(CN)CC2)ccc1,609.3759,[M+H]+,20.0,val,CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C(=O)NCc1cccc(C(=O)N2CCC(CN)CC2)c1 +498841,CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C(=O)NCc1cc(C(=O)N2CCC(CN)CC2)ccc1,609.3759,[M+H]+,20.0,val,CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C(=O)NCc1cccc(C(=O)N2CCC(CN)CC2)c1 +498842,CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C(=O)NCc1cc(C(=O)N2CCC(CN)CC2)ccc1,609.3759,[M+H]+,60.0,val,CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C(=O)NCc1cccc(C(=O)N2CCC(CN)CC2)c1 +498843,CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C(=O)NCc1cc(C(=O)N2CCC(CN)CC2)ccc1,609.3759,[M+H]+,20.0,val,CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C(=O)NCc1cccc(C(=O)N2CCC(CN)CC2)c1 +498844,CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C(=O)NCc1cc(C(=O)N2CCC(CN)CC2)ccc1,609.3759,[M+H]+,45.0,val,CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C(=O)NCc1cccc(C(=O)N2CCC(CN)CC2)c1 +498845,CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C(=O)NCc1cc(C(=O)N2CCC(CN)CC2)ccc1,609.3759,[M+H]+,60.0,val,CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C(=O)NCc1cccc(C(=O)N2CCC(CN)CC2)c1 +498846,CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C(=O)NCc1cc(C(=O)N2CCC(CN)CC2)ccc1,609.3759,[M+H]+,20.0,val,CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C(=O)NCc1cccc(C(=O)N2CCC(CN)CC2)c1 +498847,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)[C@H](CC(=O)O)NC(=O)CC[C@H](N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C,619.36001,[M-H]-,20.0,val,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)[C@H](CC(=O)O)NC(=O)CC[C@H](N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C +498848,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)[C@H](CC(=O)O)NC(=O)CC[C@H](N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C,619.36001,[M-H]-,20.0,val,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)[C@H](CC(=O)O)NC(=O)CC[C@H](N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C +498849,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)[C@H](CC(=O)O)NC(=O)CC[C@H](N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C,619.36001,[M-H]-,60.0,val,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)[C@H](CC(=O)O)NC(=O)CC[C@H](N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C +498850,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)[C@H](CC(=O)O)NC(=O)CC[C@H](N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C,619.36001,[M-H]-,30.0,val,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)[C@H](CC(=O)O)NC(=O)CC[C@H](N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C +498851,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)[C@H](CC(=O)O)NC(=O)CC[C@H](N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C,619.36001,[M-H]-,20.0,val,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)[C@H](CC(=O)O)NC(=O)CC[C@H](N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C +498852,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)[C@H](CC(=O)O)NC(=O)CC[C@H](N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C,621.37456,[M+H]+,20.0,val,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)[C@H](CC(=O)O)NC(=O)CC[C@H](N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C +498853,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)[C@H](CC(=O)O)NC(=O)CC[C@H](N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C,621.37456,[M+H]+,20.0,val,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)[C@H](CC(=O)O)NC(=O)CC[C@H](N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C +498854,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)[C@H](CC(=O)O)NC(=O)CC[C@H](N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C,621.37456,[M+H]+,60.0,val,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)[C@H](CC(=O)O)NC(=O)CC[C@H](N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C +498855,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)[C@H](CC(=O)O)NC(=O)CC[C@H](N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C,621.37456,[M+H]+,30.0,val,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)[C@H](CC(=O)O)NC(=O)CC[C@H](N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C +498856,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)[C@H](CC(=O)O)NC(=O)CC[C@H](N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C,621.37456,[M+H]+,20.0,val,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)[C@H](CC(=O)O)NC(=O)CC[C@H](N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C +498857,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)[C@H](CC(=O)O)NC(=O)CC[C@H](N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C,621.37456,[M+H]+,60.0,val,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)[C@H](CC(=O)O)NC(=O)CC[C@H](N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C +498858,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)[C@H](CC(=O)O)NC(=O)CC[C@H](N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C,621.37456,[M+H]+,30.0,val,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)[C@H](CC(=O)O)NC(=O)CC[C@H](N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C +498859,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)[C@H](CC(=O)O)NC(=O)CC[C@H](N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C,621.37456,[M+H]+,20.0,val,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)[C@H](CC(=O)O)NC(=O)CC[C@H](N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C +498860,C=C(CC[C@@H](C(=O)O)[C@H]1[C@H](O)C[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]1CC3)C(C)C,527.3742,[M-H]-,20.0,val,C=C(CC[C@@H](C(=O)O)[C@H]1[C@H](O)C[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]1CC3)C(C)C +498861,C=C(CC[C@@H](C(=O)O)[C@H]1[C@H](O)C[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]1CC3)C(C)C,527.3742,[M-H]-,20.0,val,C=C(CC[C@@H](C(=O)O)[C@H]1[C@H](O)C[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]1CC3)C(C)C +498862,C=C(CC[C@@H](C(=O)O)[C@H]1[C@H](O)C[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]1CC3)C(C)C,527.3742,[M-H]-,60.0,val,C=C(CC[C@@H](C(=O)O)[C@H]1[C@H](O)C[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]1CC3)C(C)C +498863,C=C(CC[C@@H](C(=O)O)[C@H]1[C@H](O)C[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]1CC3)C(C)C,527.3742,[M-H]-,20.0,val,C=C(CC[C@@H](C(=O)O)[C@H]1[C@H](O)C[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]1CC3)C(C)C +498864,C=C(CC[C@@H](C(=O)O)[C@H]1[C@H](O)C[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]1CC3)C(C)C,527.3742,[M-H]-,60.0,val,C=C(CC[C@@H](C(=O)O)[C@H]1[C@H](O)C[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]1CC3)C(C)C +498865,C=C(CC[C@@H](C(=O)O)[C@H]1[C@H](O)C[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]1CC3)C(C)C,527.3742,[M-H]-,20.0,val,C=C(CC[C@@H](C(=O)O)[C@H]1[C@H](O)C[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]1CC3)C(C)C +498866,C=C(CC[C@@H](C(=O)O)[C@H]1[C@H](O)C[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]1CC3)C(C)C,563.35088,[M+Cl]-,15.0,val,C=C(CC[C@@H](C(=O)O)[C@H]1[C@H](O)C[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]1CC3)C(C)C +498867,C=C(CC[C@@H](C(=O)O)[C@H]1[C@H](O)C[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]1CC3)C(C)C,563.35088,[M+Cl]-,15.0,val,C=C(CC[C@@H](C(=O)O)[C@H]1[C@H](O)C[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]1CC3)C(C)C +498868,C=C(CC[C@@H](C(=O)O)[C@H]1[C@H](O)C[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]1CC3)C(C)C,563.35088,[M+Cl]-,15.0,val,C=C(CC[C@@H](C(=O)O)[C@H]1[C@H](O)C[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]1CC3)C(C)C +498869,Cc1c(-c2cn(C)c(=O)c(Nc3ccc(C(=O)N4CCOCC4)cc3)n2)cccc1NC(=O)c1ccc(C(C)(C)C)cc1,578.27728,[M-H]-,20.0,val,Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cn(C)c(=O)c(Nc2ccc(C(=O)N3CCOCC3)cc2)n1 +498870,Cc1c(-c2cn(C)c(=O)c(Nc3ccc(C(=O)N4CCOCC4)cc3)n2)cccc1NC(=O)c1ccc(C(C)(C)C)cc1,578.27728,[M-H]-,20.0,val,Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cn(C)c(=O)c(Nc2ccc(C(=O)N3CCOCC3)cc2)n1 +498871,Cc1c(-c2cn(C)c(=O)c(Nc3ccc(C(=O)N4CCOCC4)cc3)n2)cccc1NC(=O)c1ccc(C(C)(C)C)cc1,578.27728,[M-H]-,60.0,val,Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cn(C)c(=O)c(Nc2ccc(C(=O)N3CCOCC3)cc2)n1 +498872,Cc1c(-c2cn(C)c(=O)c(Nc3ccc(C(=O)N4CCOCC4)cc3)n2)cccc1NC(=O)c1ccc(C(C)(C)C)cc1,578.27728,[M-H]-,20.0,val,Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cn(C)c(=O)c(Nc2ccc(C(=O)N3CCOCC3)cc2)n1 +498873,Cc1c(-c2cn(C)c(=O)c(Nc3ccc(C(=O)N4CCOCC4)cc3)n2)cccc1NC(=O)c1ccc(C(C)(C)C)cc1,578.27728,[M-H]-,45.0,val,Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cn(C)c(=O)c(Nc2ccc(C(=O)N3CCOCC3)cc2)n1 +498874,Cc1c(-c2cn(C)c(=O)c(Nc3ccc(C(=O)N4CCOCC4)cc3)n2)cccc1NC(=O)c1ccc(C(C)(C)C)cc1,624.28276,[M+FA]-,15.0,val,Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cn(C)c(=O)c(Nc2ccc(C(=O)N3CCOCC3)cc2)n1 +498875,Cc1c(-c2cn(C)c(=O)c(Nc3ccc(C(=O)N4CCOCC4)cc3)n2)cccc1NC(=O)c1ccc(C(C)(C)C)cc1,624.28276,[M+FA]-,15.0,val,Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cn(C)c(=O)c(Nc2ccc(C(=O)N3CCOCC3)cc2)n1 +498876,Cc1c(-c2cn(C)c(=O)c(Nc3ccc(C(=O)N4CCOCC4)cc3)n2)cccc1NC(=O)c1ccc(C(C)(C)C)cc1,624.28276,[M+FA]-,20.0,val,Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cn(C)c(=O)c(Nc2ccc(C(=O)N3CCOCC3)cc2)n1 +498877,Cc1c(-c2cn(C)c(=O)c(Nc3ccc(C(=O)N4CCOCC4)cc3)n2)cccc1NC(=O)c1ccc(C(C)(C)C)cc1,624.28276,[M+FA]-,60.0,val,Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cn(C)c(=O)c(Nc2ccc(C(=O)N3CCOCC3)cc2)n1 +498878,Cc1c(-c2cn(C)c(=O)c(Nc3ccc(C(=O)N4CCOCC4)cc3)n2)cccc1NC(=O)c1ccc(C(C)(C)C)cc1,624.28276,[M+FA]-,15.0,val,Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cn(C)c(=O)c(Nc2ccc(C(=O)N3CCOCC3)cc2)n1 +498879,Cc1c(-c2cn(C)c(=O)c(Nc3ccc(C(=O)N4CCOCC4)cc3)n2)cccc1NC(=O)c1ccc(C(C)(C)C)cc1,580.29183,[M+H]+,20.0,val,Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cn(C)c(=O)c(Nc2ccc(C(=O)N3CCOCC3)cc2)n1 +498880,Cc1c(-c2cn(C)c(=O)c(Nc3ccc(C(=O)N4CCOCC4)cc3)n2)cccc1NC(=O)c1ccc(C(C)(C)C)cc1,580.29183,[M+H]+,20.0,val,Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cn(C)c(=O)c(Nc2ccc(C(=O)N3CCOCC3)cc2)n1 +498881,Cc1c(-c2cn(C)c(=O)c(Nc3ccc(C(=O)N4CCOCC4)cc3)n2)cccc1NC(=O)c1ccc(C(C)(C)C)cc1,580.29183,[M+H]+,60.0,val,Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cn(C)c(=O)c(Nc2ccc(C(=O)N3CCOCC3)cc2)n1 +498882,Cc1c(-c2cn(C)c(=O)c(Nc3ccc(C(=O)N4CCOCC4)cc3)n2)cccc1NC(=O)c1ccc(C(C)(C)C)cc1,580.29183,[M+H]+,30.0,val,Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cn(C)c(=O)c(Nc2ccc(C(=O)N3CCOCC3)cc2)n1 +498883,Cc1c(-c2cn(C)c(=O)c(Nc3ccc(C(=O)N4CCOCC4)cc3)n2)cccc1NC(=O)c1ccc(C(C)(C)C)cc1,580.29183,[M+H]+,20.0,val,Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cn(C)c(=O)c(Nc2ccc(C(=O)N3CCOCC3)cc2)n1 +498884,COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C\COC(=O)/C=C/c2ccccc2)C1CC(=O)OCCc1ccc(O)cc1,669.21888,[M-H]-,20.0,val,COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C\COC(=O)/C=C/c2ccccc2)C1CC(=O)OCCc1ccc(O)cc1 +498885,COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C\COC(=O)/C=C/c2ccccc2)C1CC(=O)OCCc1ccc(O)cc1,669.21888,[M-H]-,20.0,val,COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C\COC(=O)/C=C/c2ccccc2)C1CC(=O)OCCc1ccc(O)cc1 +498886,COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C\COC(=O)/C=C/c2ccccc2)C1CC(=O)OCCc1ccc(O)cc1,669.21888,[M-H]-,60.0,val,COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C\COC(=O)/C=C/c2ccccc2)C1CC(=O)OCCc1ccc(O)cc1 +498887,COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C\COC(=O)/C=C/c2ccccc2)C1CC(=O)OCCc1ccc(O)cc1,669.21888,[M-H]-,30.0,val,COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C\COC(=O)/C=C/c2ccccc2)C1CC(=O)OCCc1ccc(O)cc1 +498888,COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C\COC(=O)/C=C/c2ccccc2)C1CC(=O)OCCc1ccc(O)cc1,669.21888,[M-H]-,20.0,val,COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C\COC(=O)/C=C/c2ccccc2)C1CC(=O)OCCc1ccc(O)cc1 +498889,COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C\COC(=O)/C=C/c2ccccc2)C1CC(=O)OCCc1ccc(O)cc1,669.21888,[M-H]-,60.0,val,COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C\COC(=O)/C=C/c2ccccc2)C1CC(=O)OCCc1ccc(O)cc1 +498890,COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C\COC(=O)/C=C/c2ccccc2)C1CC(=O)OCCc1ccc(O)cc1,669.21888,[M-H]-,30.0,val,COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C\COC(=O)/C=C/c2ccccc2)C1CC(=O)OCCc1ccc(O)cc1 +498891,COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C\COC(=O)/C=C/c2ccccc2)C1CC(=O)OCCc1ccc(O)cc1,669.21888,[M-H]-,20.0,val,COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C\COC(=O)/C=C/c2ccccc2)C1CC(=O)OCCc1ccc(O)cc1 +498892,COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C\COC(=O)/C=C/c2ccccc2)C1CC(=O)OCCc1ccc(O)cc1,715.22436,[M+FA]-,20.0,val,COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C\COC(=O)/C=C/c2ccccc2)C1CC(=O)OCCc1ccc(O)cc1 +498893,COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C\COC(=O)/C=C/c2ccccc2)C1CC(=O)OCCc1ccc(O)cc1,715.22436,[M+FA]-,20.0,val,COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C\COC(=O)/C=C/c2ccccc2)C1CC(=O)OCCc1ccc(O)cc1 +498894,COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C\COC(=O)/C=C/c2ccccc2)C1CC(=O)OCCc1ccc(O)cc1,715.22436,[M+FA]-,60.0,val,COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C\COC(=O)/C=C/c2ccccc2)C1CC(=O)OCCc1ccc(O)cc1 +498895,COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C\COC(=O)/C=C/c2ccccc2)C1CC(=O)OCCc1ccc(O)cc1,715.22436,[M+FA]-,15.0,val,COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C\COC(=O)/C=C/c2ccccc2)C1CC(=O)OCCc1ccc(O)cc1 +498896,COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C\COC(=O)/C=C/c2ccccc2)C1CC(=O)OCCc1ccc(O)cc1,715.22436,[M+FA]-,20.0,val,COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C\COC(=O)/C=C/c2ccccc2)C1CC(=O)OCCc1ccc(O)cc1 +498897,COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C\COC(=O)/C=C/c2ccccc2)C1CC(=O)OCCc1ccc(O)cc1,688.25998,[M+NH4]+,20.0,val,COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C\COC(=O)/C=C/c2ccccc2)C1CC(=O)OCCc1ccc(O)cc1 +498898,COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C\COC(=O)/C=C/c2ccccc2)C1CC(=O)OCCc1ccc(O)cc1,688.25998,[M+NH4]+,20.0,val,COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C\COC(=O)/C=C/c2ccccc2)C1CC(=O)OCCc1ccc(O)cc1 +498899,COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C\COC(=O)/C=C/c2ccccc2)C1CC(=O)OCCc1ccc(O)cc1,688.25998,[M+NH4]+,60.0,val,COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C\COC(=O)/C=C/c2ccccc2)C1CC(=O)OCCc1ccc(O)cc1 +498900,COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C\COC(=O)/C=C/c2ccccc2)C1CC(=O)OCCc1ccc(O)cc1,688.25998,[M+NH4]+,15.0,val,COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C\COC(=O)/C=C/c2ccccc2)C1CC(=O)OCCc1ccc(O)cc1 +498901,COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C\COC(=O)/C=C/c2ccccc2)C1CC(=O)OCCc1ccc(O)cc1,688.25998,[M+NH4]+,20.0,val,COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C\COC(=O)/C=C/c2ccccc2)C1CC(=O)OCCc1ccc(O)cc1 +498902,COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C\COC(=O)/C=C/c2ccccc2)C1CC(=O)OCCc1ccc(O)cc1,688.25998,[M+NH4]+,60.0,val,COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C\COC(=O)/C=C/c2ccccc2)C1CC(=O)OCCc1ccc(O)cc1 +498903,COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C\COC(=O)/C=C/c2ccccc2)C1CC(=O)OCCc1ccc(O)cc1,688.25998,[M+NH4]+,15.0,val,COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C\COC(=O)/C=C/c2ccccc2)C1CC(=O)OCCc1ccc(O)cc1 +498904,COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C\COC(=O)/C=C/c2ccccc2)C1CC(=O)OCCc1ccc(O)cc1,688.25998,[M+NH4]+,20.0,val,COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C\COC(=O)/C=C/c2ccccc2)C1CC(=O)OCCc1ccc(O)cc1 +498905,CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3c(ccc(C(=O)N(CCC(=O)OCC)c4ccccn4)c3)n2C)cc1,626.30964,[M-H]-,20.0,val,CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1 +498906,CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3c(ccc(C(=O)N(CCC(=O)OCC)c4ccccn4)c3)n2C)cc1,662.28632,[M+Cl]-,20.0,val,CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1 +498907,CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3c(ccc(C(=O)N(CCC(=O)OCC)c4ccccn4)c3)n2C)cc1,672.31512,[M+FA]-,20.0,val,CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1 +498908,CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3c(ccc(C(=O)N(CCC(=O)OCC)c4ccccn4)c3)n2C)cc1,672.31512,[M+FA]-,20.0,val,CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1 +498909,CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3c(ccc(C(=O)N(CCC(=O)OCC)c4ccccn4)c3)n2C)cc1,672.31512,[M+FA]-,60.0,val,CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1 +498910,CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3c(ccc(C(=O)N(CCC(=O)OCC)c4ccccn4)c3)n2C)cc1,672.31512,[M+FA]-,15.0,val,CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1 +498911,CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3c(ccc(C(=O)N(CCC(=O)OCC)c4ccccn4)c3)n2C)cc1,672.31512,[M+FA]-,20.0,val,CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1 +498912,CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3c(ccc(C(=O)N(CCC(=O)OCC)c4ccccn4)c3)n2C)cc1,672.31512,[M+FA]-,60.0,val,CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1 +498913,CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3c(ccc(C(=O)N(CCC(=O)OCC)c4ccccn4)c3)n2C)cc1,672.31512,[M+FA]-,15.0,val,CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1 +498914,CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3c(ccc(C(=O)N(CCC(=O)OCC)c4ccccn4)c3)n2C)cc1,672.31512,[M+FA]-,20.0,val,CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1 +498915,CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3c(ccc(C(=O)N(CCC(=O)OCC)c4ccccn4)c3)n2C)cc1,672.31512,[M+FA]-,20.0,val,CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1 +498916,CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3c(ccc(C(=O)N(CCC(=O)OCC)c4ccccn4)c3)n2C)cc1,672.31512,[M+FA]-,20.0,val,CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1 +498917,CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3c(ccc(C(=O)N(CCC(=O)OCC)c4ccccn4)c3)n2C)cc1,672.31512,[M+FA]-,60.0,val,CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1 +498918,CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3c(ccc(C(=O)N(CCC(=O)OCC)c4ccccn4)c3)n2C)cc1,672.31512,[M+FA]-,15.0,val,CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1 +498919,CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3c(ccc(C(=O)N(CCC(=O)OCC)c4ccccn4)c3)n2C)cc1,672.31512,[M+FA]-,20.0,val,CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1 +498920,CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3c(ccc(C(=O)N(CCC(=O)OCC)c4ccccn4)c3)n2C)cc1,672.31512,[M+FA]-,60.0,val,CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1 +498921,CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3c(ccc(C(=O)N(CCC(=O)OCC)c4ccccn4)c3)n2C)cc1,672.31512,[M+FA]-,15.0,val,CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1 +498922,CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3c(ccc(C(=O)N(CCC(=O)OCC)c4ccccn4)c3)n2C)cc1,672.31512,[M+FA]-,20.0,val,CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1 +498923,CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3c(ccc(C(=O)N(CCC(=O)OCC)c4ccccn4)c3)n2C)cc1,628.32419,[M+H]+,30.0,val,CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1 +498924,CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3c(ccc(C(=O)N(CCC(=O)OCC)c4ccccn4)c3)n2C)cc1,628.32419,[M+H]+,30.0,val,CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1 +498925,CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3c(ccc(C(=O)N(CCC(=O)OCC)c4ccccn4)c3)n2C)cc1,628.32419,[M+H]+,20.0,val,CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1 +498926,CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3c(ccc(C(=O)N(CCC(=O)OCC)c4ccccn4)c3)n2C)cc1,628.32419,[M+H]+,60.0,val,CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1 +498927,CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3c(ccc(C(=O)N(CCC(=O)OCC)c4ccccn4)c3)n2C)cc1,628.32419,[M+H]+,30.0,val,CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1 +498928,CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3c(ccc(C(=O)N(CCC(=O)OCC)c4ccccn4)c3)n2C)cc1,628.32419,[M+H]+,20.0,val,CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1 +498929,CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3c(ccc(C(=O)N(CCC(=O)OCC)c4ccccn4)c3)n2C)cc1,628.32419,[M+H]+,20.0,val,CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1 +498930,CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3c(ccc(C(=O)N(CCC(=O)OCC)c4ccccn4)c3)n2C)cc1,628.32419,[M+H]+,60.0,val,CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1 +498931,CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3c(ccc(C(=O)N(CCC(=O)OCC)c4ccccn4)c3)n2C)cc1,628.32419,[M+H]+,30.0,val,CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1 +498932,CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3c(ccc(C(=O)N(CCC(=O)OCC)c4ccccn4)c3)n2C)cc1,628.32419,[M+H]+,20.0,val,CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1 +498933,CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3c(ccc(C(=O)N(CCC(=O)OCC)c4ccccn4)c3)n2C)cc1,626.30964,[M-H]-,20.0,val,CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1 +498934,CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3c(ccc(C(=O)N(CCC(=O)OCC)c4ccccn4)c3)n2C)cc1,626.30964,[M-H]-,20.0,val,CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1 +498935,CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3c(ccc(C(=O)N(CCC(=O)OCC)c4ccccn4)c3)n2C)cc1,626.30964,[M-H]-,60.0,val,CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1 +498936,CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3c(ccc(C(=O)N(CCC(=O)OCC)c4ccccn4)c3)n2C)cc1,662.28632,[M+Cl]-,20.0,val,CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1 +498937,CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3c(ccc(C(=O)N(CCC(=O)OCC)c4ccccn4)c3)n2C)cc1,662.28632,[M+Cl]-,20.0,val,CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1 +498938,CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3c(ccc(C(=O)N(CCC(=O)OCC)c4ccccn4)c3)n2C)cc1,662.28632,[M+Cl]-,15.0,val,CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1 +498939,CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3c(ccc(C(=O)N(CCC(=O)OCC)c4ccccn4)c3)n2C)cc1,672.31512,[M+FA]-,20.0,val,CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1 +498940,CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3c(ccc(C(=O)N(CCC(=O)OCC)c4ccccn4)c3)n2C)cc1,672.31512,[M+FA]-,20.0,val,CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1 +498941,CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3c(ccc(C(=O)N(CCC(=O)OCC)c4ccccn4)c3)n2C)cc1,672.31512,[M+FA]-,60.0,val,CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1 +498942,CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3c(ccc(C(=O)N(CCC(=O)OCC)c4ccccn4)c3)n2C)cc1,672.31512,[M+FA]-,15.0,val,CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1 +498943,CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3c(ccc(C(=O)N(CCC(=O)OCC)c4ccccn4)c3)n2C)cc1,672.31512,[M+FA]-,20.0,val,CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1 +498944,CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3c(ccc(C(=O)N(CCC(=O)OCC)c4ccccn4)c3)n2C)cc1,672.31512,[M+FA]-,60.0,val,CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1 +498945,CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3c(ccc(C(=O)N(CCC(=O)OCC)c4ccccn4)c3)n2C)cc1,672.31512,[M+FA]-,15.0,val,CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1 +498946,CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3c(ccc(C(=O)N(CCC(=O)OCC)c4ccccn4)c3)n2C)cc1,672.31512,[M+FA]-,20.0,val,CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1 +498947,CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3c(ccc(C(=O)N(CCC(=O)OCC)c4ccccn4)c3)n2C)cc1,662.28632,[M+Cl]-,20.0,val,CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1 +498948,CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3c(ccc(C(=O)N(CCC(=O)OCC)c4ccccn4)c3)n2C)cc1,662.28632,[M+Cl]-,60.0,val,CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1 +498949,CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3c(ccc(C(=O)N(CCC(=O)OCC)c4ccccn4)c3)n2C)cc1,672.31512,[M+FA]-,20.0,val,CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1 +498950,CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3c(ccc(C(=O)N(CCC(=O)OCC)c4ccccn4)c3)n2C)cc1,672.31512,[M+FA]-,20.0,val,CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1 +498951,CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3c(ccc(C(=O)N(CCC(=O)OCC)c4ccccn4)c3)n2C)cc1,672.31512,[M+FA]-,60.0,val,CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1 +498952,CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3c(ccc(C(=O)N(CCC(=O)OCC)c4ccccn4)c3)n2C)cc1,672.31512,[M+FA]-,15.0,val,CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1 +498953,CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3c(ccc(C(=O)N(CCC(=O)OCC)c4ccccn4)c3)n2C)cc1,672.31512,[M+FA]-,20.0,val,CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1 +498954,CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3c(ccc(C(=O)N(CCC(=O)OCC)c4ccccn4)c3)n2C)cc1,672.31512,[M+FA]-,60.0,val,CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1 +498955,CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3c(ccc(C(=O)N(CCC(=O)OCC)c4ccccn4)c3)n2C)cc1,672.31512,[M+FA]-,15.0,val,CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1 +498956,CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3c(ccc(C(=O)N(CCC(=O)OCC)c4ccccn4)c3)n2C)cc1,672.31512,[M+FA]-,20.0,val,CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1 +498957,CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3c(ccc(C(=O)N(CCC(=O)OCC)c4ccccn4)c3)n2C)cc1,628.32419,[M+H]+,20.0,val,CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1 +498958,CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3c(ccc(C(=O)N(CCC(=O)OCC)c4ccccn4)c3)n2C)cc1,628.32419,[M+H]+,20.0,val,CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1 +498959,CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3c(ccc(C(=O)N(CCC(=O)OCC)c4ccccn4)c3)n2C)cc1,628.32419,[M+H]+,30.0,val,CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1 +498960,CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3c(ccc(C(=O)N(CCC(=O)OCC)c4ccccn4)c3)n2C)cc1,628.32419,[M+H]+,60.0,val,CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1 +498961,CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3c(ccc(C(=O)N(CCC(=O)OCC)c4ccccn4)c3)n2C)cc1,628.32419,[M+H]+,15.0,val,CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1 +498962,CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3c(ccc(C(=O)N(CCC(=O)OCC)c4ccccn4)c3)n2C)cc1,628.32419,[M+H]+,20.0,val,CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1 +498963,CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3c(ccc(C(=O)N(CCC(=O)OCC)c4ccccn4)c3)n2C)cc1,628.32419,[M+H]+,60.0,val,CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1 +498964,CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3c(ccc(C(=O)N(CCC(=O)OCC)c4ccccn4)c3)n2C)cc1,628.32419,[M+H]+,20.0,val,CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1 +498965,CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3c(ccc(C(=O)N(CCC(=O)OCC)c4ccccn4)c3)n2C)cc1,628.32419,[M+H]+,20.0,val,CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1 +498966,CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3c(ccc(C(=O)N(CCC(=O)OCC)c4ccccn4)c3)n2C)cc1,628.32419,[M+H]+,20.0,val,CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1 +498967,CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3c(ccc(C(=O)N(CCC(=O)OCC)c4ccccn4)c3)n2C)cc1,628.32419,[M+H]+,60.0,val,CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1 +498968,CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3c(ccc(C(=O)N(CCC(=O)OCC)c4ccccn4)c3)n2C)cc1,628.32419,[M+H]+,30.0,val,CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1 +498969,CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3c(ccc(C(=O)N(CCC(=O)OCC)c4ccccn4)c3)n2C)cc1,628.32419,[M+H]+,20.0,val,CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1 +498970,O=C(O)c1cc(C(=O)N[C@H]2CCC[C@H](C(=O)O)C2)c(OCCCc2ccc(OCCCCOC3CCCCC3)cc2)cc1,594.30724,[M-H]-,20.0,val,O=C(O)c1ccc(OCCCc2ccc(OCCCCOC3CCCCC3)cc2)c(C(=O)N[C@H]2CCC[C@H](C(=O)O)C2)c1 +498971,O=C(O)c1cc(C(=O)N[C@H]2CCC[C@H](C(=O)O)C2)c(OCCCc2ccc(OCCCCOC3CCCCC3)cc2)cc1,594.30724,[M-H]-,20.0,val,O=C(O)c1ccc(OCCCc2ccc(OCCCCOC3CCCCC3)cc2)c(C(=O)N[C@H]2CCC[C@H](C(=O)O)C2)c1 +498972,O=C(O)c1cc(C(=O)N[C@H]2CCC[C@H](C(=O)O)C2)c(OCCCc2ccc(OCCCCOC3CCCCC3)cc2)cc1,594.30724,[M-H]-,60.0,val,O=C(O)c1ccc(OCCCc2ccc(OCCCCOC3CCCCC3)cc2)c(C(=O)N[C@H]2CCC[C@H](C(=O)O)C2)c1 +498973,O=C(O)c1cc(C(=O)N[C@H]2CCC[C@H](C(=O)O)C2)c(OCCCc2ccc(OCCCCOC3CCCCC3)cc2)cc1,594.30724,[M-H]-,45.0,val,O=C(O)c1ccc(OCCCc2ccc(OCCCCOC3CCCCC3)cc2)c(C(=O)N[C@H]2CCC[C@H](C(=O)O)C2)c1 +498974,O=C(O)c1cc(C(=O)N[C@H]2CCC[C@H](C(=O)O)C2)c(OCCCc2ccc(OCCCCOC3CCCCC3)cc2)cc1,630.28392,[M+Cl]-,20.0,val,O=C(O)c1ccc(OCCCc2ccc(OCCCCOC3CCCCC3)cc2)c(C(=O)N[C@H]2CCC[C@H](C(=O)O)C2)c1 +498975,O=C(O)c1cc(C(=O)N[C@H]2CCC[C@H](C(=O)O)C2)c(OCCCc2ccc(OCCCCOC3CCCCC3)cc2)cc1,630.28392,[M+Cl]-,20.0,val,O=C(O)c1ccc(OCCCc2ccc(OCCCCOC3CCCCC3)cc2)c(C(=O)N[C@H]2CCC[C@H](C(=O)O)C2)c1 +498976,O=C(O)c1cc(C(=O)N[C@H]2CCC[C@H](C(=O)O)C2)c(OCCCc2ccc(OCCCCOC3CCCCC3)cc2)cc1,630.28392,[M+Cl]-,60.0,val,O=C(O)c1ccc(OCCCc2ccc(OCCCCOC3CCCCC3)cc2)c(C(=O)N[C@H]2CCC[C@H](C(=O)O)C2)c1 +498977,O=C(O)c1cc(C(=O)N[C@H]2CCC[C@H](C(=O)O)C2)c(OCCCc2ccc(OCCCCOC3CCCCC3)cc2)cc1,640.31272,[M+FA]-,20.0,val,O=C(O)c1ccc(OCCCc2ccc(OCCCCOC3CCCCC3)cc2)c(C(=O)N[C@H]2CCC[C@H](C(=O)O)C2)c1 +498978,O=C(O)c1cc(C(=O)N[C@H]2CCC[C@H](C(=O)O)C2)c(OCCCc2ccc(OCCCCOC3CCCCC3)cc2)cc1,640.31272,[M+FA]-,20.0,val,O=C(O)c1ccc(OCCCc2ccc(OCCCCOC3CCCCC3)cc2)c(C(=O)N[C@H]2CCC[C@H](C(=O)O)C2)c1 +498979,O=C(O)c1cc(C(=O)N[C@H]2CCC[C@H](C(=O)O)C2)c(OCCCc2ccc(OCCCCOC3CCCCC3)cc2)cc1,640.31272,[M+FA]-,60.0,val,O=C(O)c1ccc(OCCCc2ccc(OCCCCOC3CCCCC3)cc2)c(C(=O)N[C@H]2CCC[C@H](C(=O)O)C2)c1 +498980,O=C(O)c1cc(C(=O)N[C@H]2CCC[C@H](C(=O)O)C2)c(OCCCc2ccc(OCCCCOC3CCCCC3)cc2)cc1,640.31272,[M+FA]-,15.0,val,O=C(O)c1ccc(OCCCc2ccc(OCCCCOC3CCCCC3)cc2)c(C(=O)N[C@H]2CCC[C@H](C(=O)O)C2)c1 +498981,O=C(O)c1cc(C(=O)N[C@H]2CCC[C@H](C(=O)O)C2)c(OCCCc2ccc(OCCCCOC3CCCCC3)cc2)cc1,640.31272,[M+FA]-,20.0,val,O=C(O)c1ccc(OCCCc2ccc(OCCCCOC3CCCCC3)cc2)c(C(=O)N[C@H]2CCC[C@H](C(=O)O)C2)c1 +498982,O=C(O)c1cc(C(=O)N[C@H]2CCC[C@H](C(=O)O)C2)c(OCCCc2ccc(OCCCCOC3CCCCC3)cc2)cc1,596.32179,[M+H]+,20.0,val,O=C(O)c1ccc(OCCCc2ccc(OCCCCOC3CCCCC3)cc2)c(C(=O)N[C@H]2CCC[C@H](C(=O)O)C2)c1 +498983,O=C(O)c1cc(C(=O)N[C@H]2CCC[C@H](C(=O)O)C2)c(OCCCc2ccc(OCCCCOC3CCCCC3)cc2)cc1,596.32179,[M+H]+,20.0,val,O=C(O)c1ccc(OCCCc2ccc(OCCCCOC3CCCCC3)cc2)c(C(=O)N[C@H]2CCC[C@H](C(=O)O)C2)c1 +498984,O=C(O)c1cc(C(=O)N[C@H]2CCC[C@H](C(=O)O)C2)c(OCCCc2ccc(OCCCCOC3CCCCC3)cc2)cc1,596.32179,[M+H]+,60.0,val,O=C(O)c1ccc(OCCCc2ccc(OCCCCOC3CCCCC3)cc2)c(C(=O)N[C@H]2CCC[C@H](C(=O)O)C2)c1 +498985,O=C(O)c1cc(C(=O)N[C@H]2CCC[C@H](C(=O)O)C2)c(OCCCc2ccc(OCCCCOC3CCCCC3)cc2)cc1,596.32179,[M+H]+,15.0,val,O=C(O)c1ccc(OCCCc2ccc(OCCCCOC3CCCCC3)cc2)c(C(=O)N[C@H]2CCC[C@H](C(=O)O)C2)c1 +498986,O=C(O)c1cc(C(=O)N[C@H]2CCC[C@H](C(=O)O)C2)c(OCCCc2ccc(OCCCCOC3CCCCC3)cc2)cc1,596.32179,[M+H]+,20.0,val,O=C(O)c1ccc(OCCCc2ccc(OCCCCOC3CCCCC3)cc2)c(C(=O)N[C@H]2CCC[C@H](C(=O)O)C2)c1 +498987,COc1cc([C@H]2OC[C@@H]3[C@@H]2CO[C@H]3c2cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,787.26662,[M+FA]-,20.0,val,COc1cc([C@H]2OC[C@@H]3[C@@H]2CO[C@H]3c2cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +498988,COc1cc([C@H]2OC[C@@H]3[C@@H]2CO[C@H]3c2cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,787.26662,[M+FA]-,20.0,val,COc1cc([C@H]2OC[C@@H]3[C@@H]2CO[C@H]3c2cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +498989,COc1cc([C@H]2OC[C@@H]3[C@@H]2CO[C@H]3c2cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,787.26662,[M+FA]-,60.0,val,COc1cc([C@H]2OC[C@@H]3[C@@H]2CO[C@H]3c2cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +498990,COc1cc([C@H]2OC[C@@H]3[C@@H]2CO[C@H]3c2cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,787.26662,[M+FA]-,15.0,val,COc1cc([C@H]2OC[C@@H]3[C@@H]2CO[C@H]3c2cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +498991,COc1cc([C@H]2OC[C@@H]3[C@@H]2CO[C@H]3c2cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,787.26662,[M+FA]-,20.0,val,COc1cc([C@H]2OC[C@@H]3[C@@H]2CO[C@H]3c2cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +498992,COc1cc([C@H]2OC[C@@H]3[C@@H]2CO[C@H]3c2cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,787.26662,[M+FA]-,60.0,val,COc1cc([C@H]2OC[C@@H]3[C@@H]2CO[C@H]3c2cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +498993,COc1cc([C@H]2OC[C@@H]3[C@@H]2CO[C@H]3c2cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,787.26662,[M+FA]-,15.0,val,COc1cc([C@H]2OC[C@@H]3[C@@H]2CO[C@H]3c2cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +498994,COc1cc([C@H]2OC[C@@H]3[C@@H]2CO[C@H]3c2cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,787.26662,[M+FA]-,20.0,val,COc1cc([C@H]2OC[C@@H]3[C@@H]2CO[C@H]3c2cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +498995,COc1cc([C@H]2OC[C@@H]3[C@@H]2CO[C@H]3c2cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,760.30224,[M+NH4]+,20.0,val,COc1cc([C@H]2OC[C@@H]3[C@@H]2CO[C@H]3c2cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +498996,COc1cc([C@H]2OC[C@@H]3[C@@H]2CO[C@H]3c2cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,760.30224,[M+NH4]+,20.0,val,COc1cc([C@H]2OC[C@@H]3[C@@H]2CO[C@H]3c2cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +498997,COc1cc([C@H]2OC[C@@H]3[C@@H]2CO[C@H]3c2cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,760.30224,[M+NH4]+,60.0,val,COc1cc([C@H]2OC[C@@H]3[C@@H]2CO[C@H]3c2cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +498998,COc1cc([C@H]2OC[C@@H]3[C@@H]2CO[C@H]3c2cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,760.30224,[M+NH4]+,15.0,val,COc1cc([C@H]2OC[C@@H]3[C@@H]2CO[C@H]3c2cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +498999,COc1cc([C@H]2OC[C@@H]3[C@@H]2CO[C@H]3c2cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,760.30224,[M+NH4]+,20.0,val,COc1cc([C@H]2OC[C@@H]3[C@@H]2CO[C@H]3c2cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +499000,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(OC)cc([C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)c1,787.26662,[M+FA]-,20.0,val,COc1cc([C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +499001,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(OC)cc([C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)c1,787.26662,[M+FA]-,20.0,val,COc1cc([C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +499002,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(OC)cc([C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)c1,787.26662,[M+FA]-,60.0,val,COc1cc([C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +499003,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(OC)cc([C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)c1,787.26662,[M+FA]-,15.0,val,COc1cc([C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +499004,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(OC)cc([C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)c1,787.26662,[M+FA]-,20.0,val,COc1cc([C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +499005,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(OC)cc([C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)c1,760.30224,[M+NH4]+,20.0,val,COc1cc([C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +499006,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(OC)cc([C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)c1,760.30224,[M+NH4]+,20.0,val,COc1cc([C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +499007,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(OC)cc([C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)c1,760.30224,[M+NH4]+,60.0,val,COc1cc([C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +499008,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(OC)cc([C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)c1,760.30224,[M+NH4]+,15.0,val,COc1cc([C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +499009,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(OC)cc([C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)c1,760.30224,[M+NH4]+,20.0,val,COc1cc([C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +499010,COc1cc([C@H]2OC[C@@H]3[C@@H]2CO[C@H]3c2cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,787.26662,[M+FA]-,20.0,val,COc1cc([C@H]2OC[C@@H]3[C@@H]2CO[C@H]3c2cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +499011,COc1cc([C@H]2OC[C@@H]3[C@@H]2CO[C@H]3c2cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,787.26662,[M+FA]-,20.0,val,COc1cc([C@H]2OC[C@@H]3[C@@H]2CO[C@H]3c2cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +499012,COc1cc([C@H]2OC[C@@H]3[C@@H]2CO[C@H]3c2cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,787.26662,[M+FA]-,60.0,val,COc1cc([C@H]2OC[C@@H]3[C@@H]2CO[C@H]3c2cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +499013,COc1cc([C@H]2OC[C@@H]3[C@@H]2CO[C@H]3c2cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,787.26662,[M+FA]-,15.0,val,COc1cc([C@H]2OC[C@@H]3[C@@H]2CO[C@H]3c2cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +499014,COc1cc([C@H]2OC[C@@H]3[C@@H]2CO[C@H]3c2cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,787.26662,[M+FA]-,20.0,val,COc1cc([C@H]2OC[C@@H]3[C@@H]2CO[C@H]3c2cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +499015,COc1cc([C@H]2OC[C@@H]3[C@@H]2CO[C@H]3c2cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,787.26662,[M+FA]-,60.0,val,COc1cc([C@H]2OC[C@@H]3[C@@H]2CO[C@H]3c2cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +499016,COc1cc([C@H]2OC[C@@H]3[C@@H]2CO[C@H]3c2cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,787.26662,[M+FA]-,20.0,val,COc1cc([C@H]2OC[C@@H]3[C@@H]2CO[C@H]3c2cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +499017,COc1cc([C@H]2OC[C@@H]3[C@@H]2CO[C@H]3c2cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,787.26662,[M+FA]-,15.0,val,COc1cc([C@H]2OC[C@@H]3[C@@H]2CO[C@H]3c2cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +499018,COc1cc(C2OCC3C(c4cc(OC)c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c(OC)c4)OCC23)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,787.26662,[M+FA]-,20.0,val,COc1cc(C2OCC3C(c4cc(OC)c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c(OC)c4)OCC23)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +499019,COc1cc(C2OCC3C(c4cc(OC)c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c(OC)c4)OCC23)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,787.26662,[M+FA]-,20.0,val,COc1cc(C2OCC3C(c4cc(OC)c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c(OC)c4)OCC23)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +499020,COc1cc(C2OCC3C(c4cc(OC)c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c(OC)c4)OCC23)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,787.26662,[M+FA]-,60.0,val,COc1cc(C2OCC3C(c4cc(OC)c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c(OC)c4)OCC23)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +499021,COc1cc(C2OCC3C(c4cc(OC)c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c(OC)c4)OCC23)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,787.26662,[M+FA]-,15.0,val,COc1cc(C2OCC3C(c4cc(OC)c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c(OC)c4)OCC23)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +499022,COc1cc(C2OCC3C(c4cc(OC)c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c(OC)c4)OCC23)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,787.26662,[M+FA]-,20.0,val,COc1cc(C2OCC3C(c4cc(OC)c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c(OC)c4)OCC23)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +499023,COc1cc(C2OCC3C(c4cc(OC)c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c(OC)c4)OCC23)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,787.26662,[M+FA]-,60.0,val,COc1cc(C2OCC3C(c4cc(OC)c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c(OC)c4)OCC23)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +499024,COc1cc(C2OCC3C(c4cc(OC)c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c(OC)c4)OCC23)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,787.26662,[M+FA]-,20.0,val,COc1cc(C2OCC3C(c4cc(OC)c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c(OC)c4)OCC23)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +499025,COc1cc(C2OCC3C(c4cc(OC)c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c(OC)c4)OCC23)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,787.26662,[M+FA]-,15.0,val,COc1cc(C2OCC3C(c4cc(OC)c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c(OC)c4)OCC23)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +499026,COc1cc(C2OCC3C(c4cc(OC)c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c(OC)c4)OCC23)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,760.30224,[M+NH4]+,20.0,val,COc1cc(C2OCC3C(c4cc(OC)c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c(OC)c4)OCC23)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +499027,COc1cc(C2OCC3C(c4cc(OC)c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c(OC)c4)OCC23)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,760.30224,[M+NH4]+,20.0,val,COc1cc(C2OCC3C(c4cc(OC)c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c(OC)c4)OCC23)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +499028,COc1cc(C2OCC3C(c4cc(OC)c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c(OC)c4)OCC23)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,760.30224,[M+NH4]+,60.0,val,COc1cc(C2OCC3C(c4cc(OC)c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c(OC)c4)OCC23)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +499029,COc1cc(C2OCC3C(c4cc(OC)c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c(OC)c4)OCC23)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,760.30224,[M+NH4]+,15.0,val,COc1cc(C2OCC3C(c4cc(OC)c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c(OC)c4)OCC23)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +499030,COc1cc(C2OCC3C(c4cc(OC)c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c(OC)c4)OCC23)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,760.30224,[M+NH4]+,20.0,val,COc1cc(C2OCC3C(c4cc(OC)c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c(OC)c4)OCC23)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +499031,COc1cc([C@H]2OC[C@@H]3[C@@H]2CO[C@H]3c2cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,760.30224,[M+NH4]+,15.0,val,COc1cc([C@H]2OC[C@@H]3[C@@H]2CO[C@H]3c2cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +499032,COc1cc([C@H]2OC[C@@H]3[C@@H]2CO[C@H]3c2cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,760.30224,[M+NH4]+,15.0,val,COc1cc([C@H]2OC[C@@H]3[C@@H]2CO[C@H]3c2cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +499033,COc1cc([C@H]2OC[C@@H]3[C@@H]2CO[C@H]3c2cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,760.30224,[M+NH4]+,20.0,val,COc1cc([C@H]2OC[C@@H]3[C@@H]2CO[C@H]3c2cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +499034,COc1cc([C@H]2OC[C@@H]3[C@@H]2CO[C@H]3c2cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,760.30224,[M+NH4]+,60.0,val,COc1cc([C@H]2OC[C@@H]3[C@@H]2CO[C@H]3c2cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +499035,COc1cc([C@H]2OC[C@@H]3[C@@H]2CO[C@H]3c2cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,760.30224,[M+NH4]+,15.0,val,COc1cc([C@H]2OC[C@@H]3[C@@H]2CO[C@H]3c2cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +499036,CCC(=O)N1CCN(c2c(C(F)(F)F)cc(-n3c(=O)ccc4cnc5ccc(-c6cc7ccccc7nc6)cc5c43)cc2)CC1,608.22679,[M+H]+,20.0,val,CCC(=O)N1CCN(c2ccc(-n3c(=O)ccc4cnc5ccc(-c6cnc7ccccc7c6)cc5c43)cc2C(F)(F)F)CC1 +499037,CCC(=O)N1CCN(c2c(C(F)(F)F)cc(-n3c(=O)ccc4cnc5ccc(-c6cc7ccccc7nc6)cc5c43)cc2)CC1,608.22679,[M+H]+,20.0,val,CCC(=O)N1CCN(c2ccc(-n3c(=O)ccc4cnc5ccc(-c6cnc7ccccc7c6)cc5c43)cc2C(F)(F)F)CC1 +499038,CCC(=O)N1CCN(c2c(C(F)(F)F)cc(-n3c(=O)ccc4cnc5ccc(-c6cc7ccccc7nc6)cc5c43)cc2)CC1,608.22679,[M+H]+,60.0,val,CCC(=O)N1CCN(c2ccc(-n3c(=O)ccc4cnc5ccc(-c6cnc7ccccc7c6)cc5c43)cc2C(F)(F)F)CC1 +499039,CCC(=O)N1CCN(c2c(C(F)(F)F)cc(-n3c(=O)ccc4cnc5ccc(-c6cc7ccccc7nc6)cc5c43)cc2)CC1,608.22679,[M+H]+,20.0,val,CCC(=O)N1CCN(c2ccc(-n3c(=O)ccc4cnc5ccc(-c6cnc7ccccc7c6)cc5c43)cc2C(F)(F)F)CC1 +499040,CCC(=O)N1CCN(c2c(C(F)(F)F)cc(-n3c(=O)ccc4cnc5ccc(-c6cc7ccccc7nc6)cc5c43)cc2)CC1,608.22679,[M+H]+,45.0,val,CCC(=O)N1CCN(c2ccc(-n3c(=O)ccc4cnc5ccc(-c6cnc7ccccc7c6)cc5c43)cc2C(F)(F)F)CC1 +499041,CCC(=O)N1CCN(c2c(C(F)(F)F)cc(-n3c(=O)ccc4cnc5ccc(-c6cc7ccccc7nc6)cc5c43)cc2)CC1,608.22679,[M+H]+,60.0,val,CCC(=O)N1CCN(c2ccc(-n3c(=O)ccc4cnc5ccc(-c6cnc7ccccc7c6)cc5c43)cc2C(F)(F)F)CC1 +499042,CCC(=O)N1CCN(c2c(C(F)(F)F)cc(-n3c(=O)ccc4cnc5ccc(-c6cc7ccccc7nc6)cc5c43)cc2)CC1,608.22679,[M+H]+,45.0,val,CCC(=O)N1CCN(c2ccc(-n3c(=O)ccc4cnc5ccc(-c6cnc7ccccc7c6)cc5c43)cc2C(F)(F)F)CC1 +499043,CC(C)Oc1c(-n2c(CN3CCN(C(=O)COc4ccc(Cl)cc4)CC3)nc3ccccc3c2=O)cc(C(=O)Cn2ccnc2)cc1,653.22847,[M-H]-,20.0,val,CC(C)Oc1ccc(C(=O)Cn2ccnc2)cc1-n1c(CN2CCN(C(=O)COc3ccc(Cl)cc3)CC2)nc2ccccc2c1=O +499044,CC(C)Oc1c(-n2c(CN3CCN(C(=O)COc4ccc(Cl)cc4)CC3)nc3ccccc3c2=O)cc(C(=O)Cn2ccnc2)cc1,653.22847,[M-H]-,20.0,val,CC(C)Oc1ccc(C(=O)Cn2ccnc2)cc1-n1c(CN2CCN(C(=O)COc3ccc(Cl)cc3)CC2)nc2ccccc2c1=O +499045,CC(C)Oc1c(-n2c(CN3CCN(C(=O)COc4ccc(Cl)cc4)CC3)nc3ccccc3c2=O)cc(C(=O)Cn2ccnc2)cc1,653.22847,[M-H]-,60.0,val,CC(C)Oc1ccc(C(=O)Cn2ccnc2)cc1-n1c(CN2CCN(C(=O)COc3ccc(Cl)cc3)CC2)nc2ccccc2c1=O +499046,CC(C)Oc1c(-n2c(CN3CCN(C(=O)COc4ccc(Cl)cc4)CC3)nc3ccccc3c2=O)cc(C(=O)Cn2ccnc2)cc1,653.22847,[M-H]-,30.0,val,CC(C)Oc1ccc(C(=O)Cn2ccnc2)cc1-n1c(CN2CCN(C(=O)COc3ccc(Cl)cc3)CC2)nc2ccccc2c1=O +499047,CC(C)Oc1c(-n2c(CN3CCN(C(=O)COc4ccc(Cl)cc4)CC3)nc3ccccc3c2=O)cc(C(=O)Cn2ccnc2)cc1,653.22847,[M-H]-,20.0,val,CC(C)Oc1ccc(C(=O)Cn2ccnc2)cc1-n1c(CN2CCN(C(=O)COc3ccc(Cl)cc3)CC2)nc2ccccc2c1=O +499048,CC(C)Oc1c(-n2c(CN3CCN(C(=O)COc4ccc(Cl)cc4)CC3)nc3ccccc3c2=O)cc(C(=O)Cn2ccnc2)cc1,699.23395,[M+FA]-,20.0,val,CC(C)Oc1ccc(C(=O)Cn2ccnc2)cc1-n1c(CN2CCN(C(=O)COc3ccc(Cl)cc3)CC2)nc2ccccc2c1=O +499049,CC(C)Oc1c(-n2c(CN3CCN(C(=O)COc4ccc(Cl)cc4)CC3)nc3ccccc3c2=O)cc(C(=O)Cn2ccnc2)cc1,699.23395,[M+FA]-,20.0,val,CC(C)Oc1ccc(C(=O)Cn2ccnc2)cc1-n1c(CN2CCN(C(=O)COc3ccc(Cl)cc3)CC2)nc2ccccc2c1=O +499050,CC(C)Oc1c(-n2c(CN3CCN(C(=O)COc4ccc(Cl)cc4)CC3)nc3ccccc3c2=O)cc(C(=O)Cn2ccnc2)cc1,699.23395,[M+FA]-,60.0,val,CC(C)Oc1ccc(C(=O)Cn2ccnc2)cc1-n1c(CN2CCN(C(=O)COc3ccc(Cl)cc3)CC2)nc2ccccc2c1=O +499051,CC(C)Oc1c(-n2c(CN3CCN(C(=O)COc4ccc(Cl)cc4)CC3)nc3ccccc3c2=O)cc(C(=O)Cn2ccnc2)cc1,655.24302,[M+H]+,20.0,val,CC(C)Oc1ccc(C(=O)Cn2ccnc2)cc1-n1c(CN2CCN(C(=O)COc3ccc(Cl)cc3)CC2)nc2ccccc2c1=O +499052,CC(C)Oc1c(-n2c(CN3CCN(C(=O)COc4ccc(Cl)cc4)CC3)nc3ccccc3c2=O)cc(C(=O)Cn2ccnc2)cc1,655.24302,[M+H]+,20.0,val,CC(C)Oc1ccc(C(=O)Cn2ccnc2)cc1-n1c(CN2CCN(C(=O)COc3ccc(Cl)cc3)CC2)nc2ccccc2c1=O +499053,CC(C)Oc1c(-n2c(CN3CCN(C(=O)COc4ccc(Cl)cc4)CC3)nc3ccccc3c2=O)cc(C(=O)Cn2ccnc2)cc1,655.24302,[M+H]+,60.0,val,CC(C)Oc1ccc(C(=O)Cn2ccnc2)cc1-n1c(CN2CCN(C(=O)COc3ccc(Cl)cc3)CC2)nc2ccccc2c1=O +499054,CC(C)Oc1c(-n2c(CN3CCN(C(=O)COc4ccc(Cl)cc4)CC3)nc3ccccc3c2=O)cc(C(=O)Cn2ccnc2)cc1,655.24302,[M+H]+,20.0,val,CC(C)Oc1ccc(C(=O)Cn2ccnc2)cc1-n1c(CN2CCN(C(=O)COc3ccc(Cl)cc3)CC2)nc2ccccc2c1=O +499055,CC(C)Oc1c(-n2c(CN3CCN(C(=O)COc4ccc(Cl)cc4)CC3)nc3ccccc3c2=O)cc(C(=O)Cn2ccnc2)cc1,655.24302,[M+H]+,45.0,val,CC(C)Oc1ccc(C(=O)Cn2ccnc2)cc1-n1c(CN2CCN(C(=O)COc3ccc(Cl)cc3)CC2)nc2ccccc2c1=O +499056,CC(=O)N(CC(O)CN(C(C)=O)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,1584.6827,[M+Cl]-,20.0,val,CC(=O)N(CC(O)CN(C(C)=O)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I +499057,CC(=O)N(CC(O)CN(C(C)=O)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,1584.6827,[M+Cl]-,20.0,val,CC(=O)N(CC(O)CN(C(C)=O)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I +499058,CC(=O)N(CC(O)CN(C(C)=O)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,1584.6827,[M+Cl]-,15.0,val,CC(=O)N(CC(O)CN(C(C)=O)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I +499059,CC(=O)N(CC(O)CN(C(C)=O)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,1594.71151,[M+FA]-,20.0,val,CC(=O)N(CC(O)CN(C(C)=O)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I +499060,CC(=O)N(CC(O)CN(C(C)=O)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,1594.71151,[M+FA]-,20.0,val,CC(=O)N(CC(O)CN(C(C)=O)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I +499061,CC(=O)N(CC(O)CN(C(C)=O)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,1594.71151,[M+FA]-,60.0,val,CC(=O)N(CC(O)CN(C(C)=O)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I +499062,CC(=O)N(CC(O)CN(C(C)=O)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,1594.71151,[M+FA]-,15.0,val,CC(=O)N(CC(O)CN(C(C)=O)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I +499063,CC(=O)N(CC(O)CN(C(C)=O)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,1594.71151,[M+FA]-,20.0,val,CC(=O)N(CC(O)CN(C(C)=O)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I +499064,CC(=O)N(CC(O)CN(C(C)=O)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,1594.71151,[M+FA]-,60.0,val,CC(=O)N(CC(O)CN(C(C)=O)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I +499065,CC(=O)N(CC(O)CN(C(C)=O)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,1594.71151,[M+FA]-,15.0,val,CC(=O)N(CC(O)CN(C(C)=O)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I +499066,CC(=O)N(CC(O)CN(C(C)=O)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,1594.71151,[M+FA]-,20.0,val,CC(=O)N(CC(O)CN(C(C)=O)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I +499067,CC(=O)N(CC(O)CN(C(C)=O)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,1550.72058,[M+H]+,20.0,val,CC(=O)N(CC(O)CN(C(C)=O)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I +499068,CC(=O)N(CC(O)CN(C(C)=O)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,1550.72058,[M+H]+,60.0,val,CC(=O)N(CC(O)CN(C(C)=O)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I +499069,C[C@@H]1O[C@@H](O[C@H]2CC[C@@]3(C)C(CC[C@@H]4C3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O,727.35464,[M+FA]-,20.0,val,C[C@@H]1O[C@@H](O[C@H]2CC[C@@]3(C)C(CC[C@@H]4C3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O +499070,C[C@@H]1O[C@@H](O[C@H]2CC[C@@]3(C)C(CC[C@@H]4C3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O,727.35464,[M+FA]-,20.0,val,C[C@@H]1O[C@@H](O[C@H]2CC[C@@]3(C)C(CC[C@@H]4C3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O +499071,C[C@@H]1O[C@@H](O[C@H]2CC[C@@]3(C)C(CC[C@@H]4C3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O,727.35464,[M+FA]-,60.0,val,C[C@@H]1O[C@@H](O[C@H]2CC[C@@]3(C)C(CC[C@@H]4C3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O +499072,C[C@@H]1O[C@@H](O[C@H]2CC[C@@]3(C)C(CC[C@@H]4C3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O,727.35464,[M+FA]-,20.0,val,C[C@@H]1O[C@@H](O[C@H]2CC[C@@]3(C)C(CC[C@@H]4C3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O +499073,C[C@@H]1O[C@@H](O[C@H]2CC[C@@]3(C)C(CC[C@@H]4C3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O,727.35464,[M+FA]-,60.0,val,C[C@@H]1O[C@@H](O[C@H]2CC[C@@]3(C)C(CC[C@@H]4C3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O +499074,C[C@@H]1O[C@@H](O[C@H]2CC[C@@]3(C)C(CC[C@@H]4C3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O,727.35464,[M+FA]-,20.0,val,C[C@@H]1O[C@@H](O[C@H]2CC[C@@]3(C)C(CC[C@@H]4C3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O +499075,C[C@@H]1O[C@@H](O[C@H]2CC[C@@]3(C)C(CC[C@@H]4C3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O,700.39026,[M+NH4]+,20.0,val,C[C@@H]1O[C@@H](O[C@H]2CC[C@@]3(C)C(CC[C@@H]4C3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O +499076,C[C@@H]1O[C@@H](O[C@H]2CC[C@@]3(C)C(CC[C@@H]4C3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O,700.39026,[M+NH4]+,20.0,val,C[C@@H]1O[C@@H](O[C@H]2CC[C@@]3(C)C(CC[C@@H]4C3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O +499077,C[C@@H]1O[C@@H](O[C@H]2CC[C@@]3(C)C(CC[C@@H]4C3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O,700.39026,[M+NH4]+,60.0,val,C[C@@H]1O[C@@H](O[C@H]2CC[C@@]3(C)C(CC[C@@H]4C3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O +499078,C[C@@H]1O[C@@H](O[C@H]2CC[C@@]3(C)C(CC[C@@H]4C3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O,700.39026,[M+NH4]+,15.0,val,C[C@@H]1O[C@@H](O[C@H]2CC[C@@]3(C)C(CC[C@@H]4C3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O +499079,C[C@@H]1O[C@@H](O[C@H]2CC[C@@]3(C)C(CC[C@@H]4C3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O,700.39026,[M+NH4]+,20.0,val,C[C@@H]1O[C@@H](O[C@H]2CC[C@@]3(C)C(CC[C@@H]4C3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O +499080,C[C@@H]1O[C@@H](O[C@H]2CC[C@@]3(C)C(CC[C@@H]4C3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O,700.39026,[M+NH4]+,60.0,val,C[C@@H]1O[C@@H](O[C@H]2CC[C@@]3(C)C(CC[C@@H]4C3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O +499081,C[C@@H]1O[C@@H](O[C@H]2CC[C@@]3(C)C(CC[C@@H]4C3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O,700.39026,[M+NH4]+,15.0,val,C[C@@H]1O[C@@H](O[C@H]2CC[C@@]3(C)C(CC[C@@H]4C3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O +499082,C[C@@H]1O[C@@H](O[C@H]2CC[C@@]3(C)C(CC[C@@H]4C3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O,700.39026,[M+NH4]+,20.0,val,C[C@@H]1O[C@@H](O[C@H]2CC[C@@]3(C)C(CC[C@@H]4C3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O +499083,C[C@@H]1OC(O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)[C@@H](O)[C@H](O)C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,717.32584,[M+Cl]-,20.0,val,C[C@@H]1OC(O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)[C@@H](O)[C@H](O)C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +499084,C[C@@H]1OC(O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)[C@@H](O)[C@H](O)C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,727.35464,[M+FA]-,20.0,val,C[C@@H]1OC(O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)[C@@H](O)[C@H](O)C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +499085,C[C@@H]1OC(O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)[C@@H](O)[C@H](O)C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,727.35464,[M+FA]-,20.0,val,C[C@@H]1OC(O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)[C@@H](O)[C@H](O)C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +499086,C[C@@H]1OC(O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)[C@@H](O)[C@H](O)C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,727.35464,[M+FA]-,60.0,val,C[C@@H]1OC(O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)[C@@H](O)[C@H](O)C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +499087,C[C@@H]1OC(O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)[C@@H](O)[C@H](O)C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,727.35464,[M+FA]-,60.0,val,C[C@@H]1OC(O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)[C@@H](O)[C@H](O)C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +499088,C[C@@H]1OC(O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)[C@@H](O)[C@H](O)C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,700.39026,[M+NH4]+,20.0,val,C[C@@H]1OC(O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)[C@@H](O)[C@H](O)C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +499089,C[C@@H]1OC(O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)[C@@H](O)[C@H](O)C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,700.39026,[M+NH4]+,20.0,val,C[C@@H]1OC(O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)[C@@H](O)[C@H](O)C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +499090,C[C@@H]1OC(O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)[C@@H](O)[C@H](O)C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,700.39026,[M+NH4]+,60.0,val,C[C@@H]1OC(O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)[C@@H](O)[C@H](O)C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +499091,C[C@@H]1OC(O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)[C@@H](O)[C@H](O)C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,700.39026,[M+NH4]+,15.0,val,C[C@@H]1OC(O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)[C@@H](O)[C@H](O)C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +499092,C[C@@H]1OC(O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)[C@@H](O)[C@H](O)C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,700.39026,[M+NH4]+,20.0,val,C[C@@H]1OC(O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)[C@@H](O)[C@H](O)C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O +499093,COC1=C/C(C)=C/[C@@H](C)[C@@H](O)[C@@H](C)C/C(C)=C/C=C/[C@H](OC)[C@@H]([C@@H](C)[C@@H](O)[C@H](C)[C@@]2(O)C[C@@H](O)[C@H](C)[C@@H](C(C)C)O2)OC1=O,667.40629,[M+FA]-,20.0,val,COC1=C/C(C)=C/[C@@H](C)[C@@H](O)[C@@H](C)C/C(C)=C/C=C/[C@H](OC)[C@@H]([C@@H](C)[C@@H](O)[C@H](C)[C@@]2(O)C[C@@H](O)[C@H](C)[C@@H](C(C)C)O2)OC1=O +499094,COC1=C/C(C)=C/[C@@H](C)[C@@H](O)[C@@H](C)C/C(C)=C/C=C/[C@H](OC)[C@@H]([C@@H](C)[C@@H](O)[C@H](C)[C@@]2(O)C[C@@H](O)[C@H](C)[C@@H](C(C)C)O2)OC1=O,667.40629,[M+FA]-,20.0,val,COC1=C/C(C)=C/[C@@H](C)[C@@H](O)[C@@H](C)C/C(C)=C/C=C/[C@H](OC)[C@@H]([C@@H](C)[C@@H](O)[C@H](C)[C@@]2(O)C[C@@H](O)[C@H](C)[C@@H](C(C)C)O2)OC1=O +499095,COC1=C/C(C)=C/[C@@H](C)[C@@H](O)[C@@H](C)C/C(C)=C/C=C/[C@H](OC)[C@@H]([C@@H](C)[C@@H](O)[C@H](C)[C@@]2(O)C[C@@H](O)[C@H](C)[C@@H](C(C)C)O2)OC1=O,667.40629,[M+FA]-,60.0,val,COC1=C/C(C)=C/[C@@H](C)[C@@H](O)[C@@H](C)C/C(C)=C/C=C/[C@H](OC)[C@@H]([C@@H](C)[C@@H](O)[C@H](C)[C@@]2(O)C[C@@H](O)[C@H](C)[C@@H](C(C)C)O2)OC1=O +499096,COC1=C/C(C)=C/[C@@H](C)[C@@H](O)[C@@H](C)C/C(C)=C/C=C/[C@H](OC)[C@@H]([C@@H](C)[C@@H](O)[C@H](C)[C@@]2(O)C[C@@H](O)[C@H](C)[C@@H](C(C)C)O2)OC1=O,667.40629,[M+FA]-,15.0,val,COC1=C/C(C)=C/[C@@H](C)[C@@H](O)[C@@H](C)C/C(C)=C/C=C/[C@H](OC)[C@@H]([C@@H](C)[C@@H](O)[C@H](C)[C@@]2(O)C[C@@H](O)[C@H](C)[C@@H](C(C)C)O2)OC1=O +499097,COC1=C/C(C)=C/[C@@H](C)[C@@H](O)[C@@H](C)C/C(C)=C/C=C/[C@H](OC)[C@@H]([C@@H](C)[C@@H](O)[C@H](C)[C@@]2(O)C[C@@H](O)[C@H](C)[C@@H](C(C)C)O2)OC1=O,667.40629,[M+FA]-,20.0,val,COC1=C/C(C)=C/[C@@H](C)[C@@H](O)[C@@H](C)C/C(C)=C/C=C/[C@H](OC)[C@@H]([C@@H](C)[C@@H](O)[C@H](C)[C@@]2(O)C[C@@H](O)[C@H](C)[C@@H](C(C)C)O2)OC1=O +499098,COC1=C/C(C)=C/[C@@H](C)[C@@H](O)[C@@H](C)C/C(C)=C/C=C/[C@H](OC)[C@@H]([C@@H](C)[C@@H](O)[C@H](C)[C@@]2(O)C[C@@H](O)[C@H](C)[C@@H](C(C)C)O2)OC1=O,587.39424,[M+H-2H2O]+,20.0,val,COC1=C/C(C)=C/[C@@H](C)[C@@H](O)[C@@H](C)C/C(C)=C/C=C/[C@H](OC)[C@@H]([C@@H](C)[C@@H](O)[C@H](C)[C@@]2(O)C[C@@H](O)[C@H](C)[C@@H](C(C)C)O2)OC1=O +499099,COC1=C/C(C)=C/[C@@H](C)[C@@H](O)[C@@H](C)C/C(C)=C/C=C/[C@H](OC)[C@@H]([C@@H](C)[C@@H](O)[C@H](C)[C@@]2(O)C[C@@H](O)[C@H](C)[C@@H](C(C)C)O2)OC1=O,587.39424,[M+H-2H2O]+,20.0,val,COC1=C/C(C)=C/[C@@H](C)[C@@H](O)[C@@H](C)C/C(C)=C/C=C/[C@H](OC)[C@@H]([C@@H](C)[C@@H](O)[C@H](C)[C@@]2(O)C[C@@H](O)[C@H](C)[C@@H](C(C)C)O2)OC1=O +499100,COC1=C/C(C)=C/[C@@H](C)[C@@H](O)[C@@H](C)C/C(C)=C/C=C/[C@H](OC)[C@@H]([C@@H](C)[C@@H](O)[C@H](C)[C@@]2(O)C[C@@H](O)[C@H](C)[C@@H](C(C)C)O2)OC1=O,587.39424,[M+H-2H2O]+,60.0,val,COC1=C/C(C)=C/[C@@H](C)[C@@H](O)[C@@H](C)C/C(C)=C/C=C/[C@H](OC)[C@@H]([C@@H](C)[C@@H](O)[C@H](C)[C@@]2(O)C[C@@H](O)[C@H](C)[C@@H](C(C)C)O2)OC1=O +499101,COC1=C/C(C)=C/[C@@H](C)[C@@H](O)[C@@H](C)C/C(C)=C/C=C/[C@H](OC)[C@@H]([C@@H](C)[C@@H](O)[C@H](C)[C@@]2(O)C[C@@H](O)[C@H](C)[C@@H](C(C)C)O2)OC1=O,587.39424,[M+H-2H2O]+,15.0,val,COC1=C/C(C)=C/[C@@H](C)[C@@H](O)[C@@H](C)C/C(C)=C/C=C/[C@H](OC)[C@@H]([C@@H](C)[C@@H](O)[C@H](C)[C@@]2(O)C[C@@H](O)[C@H](C)[C@@H](C(C)C)O2)OC1=O +499102,COC1=C/C(C)=C/[C@@H](C)[C@@H](O)[C@@H](C)C/C(C)=C/C=C/[C@H](OC)[C@@H]([C@@H](C)[C@@H](O)[C@H](C)[C@@]2(O)C[C@@H](O)[C@H](C)[C@@H](C(C)C)O2)OC1=O,587.39424,[M+H-2H2O]+,20.0,val,COC1=C/C(C)=C/[C@@H](C)[C@@H](O)[C@@H](C)C/C(C)=C/C=C/[C@H](OC)[C@@H]([C@@H](C)[C@@H](O)[C@H](C)[C@@]2(O)C[C@@H](O)[C@H](C)[C@@H](C(C)C)O2)OC1=O +499103,COc1c(OC)cc(/C=C/C(=O)OC[C@H]2O[C@@H](OC(CCc3ccc(O)cc3)CC(=O)CCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)cc1,711.26583,[M+FA]-,20.0,val,COc1ccc(/C=C/C(=O)OC[C@H]2O[C@@H](OC(CCc3ccc(O)cc3)CC(=O)CCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)cc1OC +499104,COc1c(OC)cc(/C=C/C(=O)OC[C@H]2O[C@@H](OC(CCc3ccc(O)cc3)CC(=O)CCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)cc1,711.26583,[M+FA]-,20.0,val,COc1ccc(/C=C/C(=O)OC[C@H]2O[C@@H](OC(CCc3ccc(O)cc3)CC(=O)CCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)cc1OC +499105,COc1c(OC)cc(/C=C/C(=O)OC[C@H]2O[C@@H](OC(CCc3ccc(O)cc3)CC(=O)CCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)cc1,711.26583,[M+FA]-,60.0,val,COc1ccc(/C=C/C(=O)OC[C@H]2O[C@@H](OC(CCc3ccc(O)cc3)CC(=O)CCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)cc1OC +499106,COc1c(OC)cc(/C=C/C(=O)OC[C@H]2O[C@@H](OC(CCc3ccc(O)cc3)CC(=O)CCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)cc1,711.26583,[M+FA]-,15.0,val,COc1ccc(/C=C/C(=O)OC[C@H]2O[C@@H](OC(CCc3ccc(O)cc3)CC(=O)CCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)cc1OC +499107,COc1c(OC)cc(/C=C/C(=O)OC[C@H]2O[C@@H](OC(CCc3ccc(O)cc3)CC(=O)CCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)cc1,711.26583,[M+FA]-,20.0,val,COc1ccc(/C=C/C(=O)OC[C@H]2O[C@@H](OC(CCc3ccc(O)cc3)CC(=O)CCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)cc1OC +499108,COc1c(OC)cc(/C=C/C(=O)OC[C@H]2O[C@@H](OC(CCc3ccc(O)cc3)CC(=O)CCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)cc1,667.2749,[M+H]+,20.0,val,COc1ccc(/C=C/C(=O)OC[C@H]2O[C@@H](OC(CCc3ccc(O)cc3)CC(=O)CCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)cc1OC +499109,COc1c(OC)cc(/C=C/C(=O)OC[C@H]2O[C@@H](OC(CCc3ccc(O)cc3)CC(=O)CCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)cc1,667.2749,[M+H]+,20.0,val,COc1ccc(/C=C/C(=O)OC[C@H]2O[C@@H](OC(CCc3ccc(O)cc3)CC(=O)CCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)cc1OC +499110,COc1c(OC)cc(/C=C/C(=O)OC[C@H]2O[C@@H](OC(CCc3ccc(O)cc3)CC(=O)CCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)cc1,667.2749,[M+H]+,60.0,val,COc1ccc(/C=C/C(=O)OC[C@H]2O[C@@H](OC(CCc3ccc(O)cc3)CC(=O)CCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)cc1OC +499111,COc1c(OC)cc(/C=C/C(=O)OC[C@H]2O[C@@H](OC(CCc3ccc(O)cc3)CC(=O)CCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)cc1,667.2749,[M+H]+,15.0,val,COc1ccc(/C=C/C(=O)OC[C@H]2O[C@@H](OC(CCc3ccc(O)cc3)CC(=O)CCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)cc1OC +499112,COc1c(OC)cc(/C=C/C(=O)OC[C@H]2O[C@@H](OC(CCc3ccc(O)cc3)CC(=O)CCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)cc1,667.2749,[M+H]+,20.0,val,COc1ccc(/C=C/C(=O)OC[C@H]2O[C@@H](OC(CCc3ccc(O)cc3)CC(=O)CCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)cc1OC +499113,COc1c(OC)cc(/C=C/C(=O)OC[C@H]2O[C@@H](OC(CCc3ccc(O)cc3)CC(=O)CCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)cc1,684.30145,[M+NH4]+,20.0,val,COc1ccc(/C=C/C(=O)OC[C@H]2O[C@@H](OC(CCc3ccc(O)cc3)CC(=O)CCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)cc1OC +499114,COc1c(OC)cc(/C=C/C(=O)OC[C@H]2O[C@@H](OC(CCc3ccc(O)cc3)CC(=O)CCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)cc1,684.30145,[M+NH4]+,20.0,val,COc1ccc(/C=C/C(=O)OC[C@H]2O[C@@H](OC(CCc3ccc(O)cc3)CC(=O)CCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)cc1OC +499115,COc1c(OC)cc(/C=C/C(=O)OC[C@H]2O[C@@H](OC(CCc3ccc(O)cc3)CC(=O)CCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)cc1,684.30145,[M+NH4]+,60.0,val,COc1ccc(/C=C/C(=O)OC[C@H]2O[C@@H](OC(CCc3ccc(O)cc3)CC(=O)CCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)cc1OC +499116,COc1c(OC)cc(/C=C/C(=O)OC[C@H]2O[C@@H](OC(CCc3ccc(O)cc3)CC(=O)CCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)cc1,684.30145,[M+NH4]+,15.0,val,COc1ccc(/C=C/C(=O)OC[C@H]2O[C@@H](OC(CCc3ccc(O)cc3)CC(=O)CCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)cc1OC +499117,COc1c(OC)cc(/C=C/C(=O)OC[C@H]2O[C@@H](OC(CCc3ccc(O)cc3)CC(=O)CCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)cc1,684.30145,[M+NH4]+,20.0,val,COc1ccc(/C=C/C(=O)OC[C@H]2O[C@@H](OC(CCc3ccc(O)cc3)CC(=O)CCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)cc1OC +499118,COc1c(OC)cc(/C=C/C(=O)OC[C@H]2O[C@@H](OC(CCc3ccc(O)cc3)CC(=O)CCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)cc1,684.30145,[M+NH4]+,15.0,val,COc1ccc(/C=C/C(=O)OC[C@H]2O[C@@H](OC(CCc3ccc(O)cc3)CC(=O)CCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)cc1OC +499119,COc1c(OC)cc(/C=C/C(=O)OC[C@H]2O[C@@H](OC(CCc3ccc(O)cc3)CC(=O)CCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)cc1,684.30145,[M+NH4]+,20.0,val,COc1ccc(/C=C/C(=O)OC[C@H]2O[C@@H](OC(CCc3ccc(O)cc3)CC(=O)CCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)cc1OC +499120,COc1c(OC)cc(/C=C/C(=O)OC[C@H]2O[C@@H](OC(CCc3cc(O)c(O)cc3)CC(=O)CCc3cc(O)c(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)cc1,697.25018,[M-H]-,20.0,val,COc1ccc(/C=C/C(=O)OC[C@H]2O[C@@H](OC(CCc3ccc(O)c(O)c3)CC(=O)CCc3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)cc1OC +499121,COc1c(OC)cc(/C=C/C(=O)OC[C@H]2O[C@@H](OC(CCc3cc(O)c(O)cc3)CC(=O)CCc3cc(O)c(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)cc1,697.25018,[M-H]-,20.0,val,COc1ccc(/C=C/C(=O)OC[C@H]2O[C@@H](OC(CCc3ccc(O)c(O)c3)CC(=O)CCc3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)cc1OC +499122,COc1c(OC)cc(/C=C/C(=O)OC[C@H]2O[C@@H](OC(CCc3cc(O)c(O)cc3)CC(=O)CCc3cc(O)c(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)cc1,697.25018,[M-H]-,60.0,val,COc1ccc(/C=C/C(=O)OC[C@H]2O[C@@H](OC(CCc3ccc(O)c(O)c3)CC(=O)CCc3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)cc1OC +499123,COc1c(OC)cc(/C=C/C(=O)OC[C@H]2O[C@@H](OC(CCc3cc(O)c(O)cc3)CC(=O)CCc3cc(O)c(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)cc1,697.25018,[M-H]-,30.0,val,COc1ccc(/C=C/C(=O)OC[C@H]2O[C@@H](OC(CCc3ccc(O)c(O)c3)CC(=O)CCc3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)cc1OC +499124,COc1c(OC)cc(/C=C/C(=O)OC[C@H]2O[C@@H](OC(CCc3cc(O)c(O)cc3)CC(=O)CCc3cc(O)c(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)cc1,697.25018,[M-H]-,20.0,val,COc1ccc(/C=C/C(=O)OC[C@H]2O[C@@H](OC(CCc3ccc(O)c(O)c3)CC(=O)CCc3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)cc1OC +499125,COc1c(OC)cc(/C=C/C(=O)OC[C@H]2O[C@@H](OC(CCc3cc(O)c(O)cc3)CC(=O)CCc3cc(O)c(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)cc1,716.29128,[M+NH4]+,20.0,val,COc1ccc(/C=C/C(=O)OC[C@H]2O[C@@H](OC(CCc3ccc(O)c(O)c3)CC(=O)CCc3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)cc1OC +499126,COc1c(OC)cc(/C=C/C(=O)OC[C@H]2O[C@@H](OC(CCc3cc(O)c(O)cc3)CC(=O)CCc3cc(O)c(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)cc1,716.29128,[M+NH4]+,20.0,val,COc1ccc(/C=C/C(=O)OC[C@H]2O[C@@H](OC(CCc3ccc(O)c(O)c3)CC(=O)CCc3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)cc1OC +499127,COc1c(OC)cc(/C=C/C(=O)OC[C@H]2O[C@@H](OC(CCc3cc(O)c(O)cc3)CC(=O)CCc3cc(O)c(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)cc1,716.29128,[M+NH4]+,60.0,val,COc1ccc(/C=C/C(=O)OC[C@H]2O[C@@H](OC(CCc3ccc(O)c(O)c3)CC(=O)CCc3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)cc1OC +499128,COc1c(OC)cc(/C=C/C(=O)OC[C@H]2O[C@@H](OC(CCc3cc(O)c(O)cc3)CC(=O)CCc3cc(O)c(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)cc1,716.29128,[M+NH4]+,30.0,val,COc1ccc(/C=C/C(=O)OC[C@H]2O[C@@H](OC(CCc3ccc(O)c(O)c3)CC(=O)CCc3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)cc1OC +499129,COc1c(OC)cc(/C=C/C(=O)OC[C@H]2O[C@@H](OC(CCc3cc(O)c(O)cc3)CC(=O)CCc3cc(O)c(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)cc1,716.29128,[M+NH4]+,20.0,val,COc1ccc(/C=C/C(=O)OC[C@H]2O[C@@H](OC(CCc3ccc(O)c(O)c3)CC(=O)CCc3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)cc1OC +499130,C#CCNC(=O)CCCCC[N+]1=C(/C=C/C=C/C=C2\N(CC)c3c(cc(S(=O)(=O)O)cc3)C2(C)C)C(C)(C)c2c1ccc(S(=O)(=O)O)c2,694.26097,[M]+,20.0,val,C#CCNC(=O)CCCCC[N+]1=C(/C=C/C=C/C=C2\N(CC)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21 +499131,C#CCNC(=O)CCCCC[N+]1=C(/C=C/C=C/C=C2\N(CC)c3c(cc(S(=O)(=O)O)cc3)C2(C)C)C(C)(C)c2c1ccc(S(=O)(=O)O)c2,694.26097,[M]+,20.0,val,C#CCNC(=O)CCCCC[N+]1=C(/C=C/C=C/C=C2\N(CC)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21 +499132,C#CCNC(=O)CCCCC[N+]1=C(/C=C/C=C/C=C2\N(CC)c3c(cc(S(=O)(=O)O)cc3)C2(C)C)C(C)(C)c2c1ccc(S(=O)(=O)O)c2,694.26097,[M]+,60.0,val,C#CCNC(=O)CCCCC[N+]1=C(/C=C/C=C/C=C2\N(CC)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21 +499133,C#CCNC(=O)CCCCC[N+]1=C(/C=C/C=C/C=C2\N(CC)c3c(cc(S(=O)(=O)O)cc3)C2(C)C)C(C)(C)c2c1ccc(S(=O)(=O)O)c2,694.26097,[M]+,45.0,val,C#CCNC(=O)CCCCC[N+]1=C(/C=C/C=C/C=C2\N(CC)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21 +499134,COc1c(OC)cc(C(=O)O[C@H]2CC[C@@]3(C)[C@@H]4CC[C@H]5[C@]6(O)C[C@H](O)[C@@]7(O)[C@@H](CN8C[C@@H](C)CC[C@H]8[C@@]7(C)O)[C@]6(O)C[C@@]53O[C@]24O)cc1,674.35349,[M+H]+,20.0,val,COc1ccc(C(=O)O[C@H]2CC[C@@]3(C)[C@@H]4CC[C@H]5[C@]6(O)C[C@H](O)[C@@]7(O)[C@@H](CN8C[C@@H](C)CC[C@H]8[C@@]7(C)O)[C@]6(O)C[C@@]53O[C@]24O)cc1OC +499135,COc1c(OC)cc(C(=O)O[C@H]2CC[C@@]3(C)[C@@H]4CC[C@H]5[C@]6(O)C[C@H](O)[C@@]7(O)[C@@H](CN8C[C@@H](C)CC[C@H]8[C@@]7(C)O)[C@]6(O)C[C@@]53O[C@]24O)cc1,674.35349,[M+H]+,20.0,val,COc1ccc(C(=O)O[C@H]2CC[C@@]3(C)[C@@H]4CC[C@H]5[C@]6(O)C[C@H](O)[C@@]7(O)[C@@H](CN8C[C@@H](C)CC[C@H]8[C@@]7(C)O)[C@]6(O)C[C@@]53O[C@]24O)cc1OC +499136,COc1c(OC)cc(C(=O)O[C@H]2CC[C@@]3(C)[C@@H]4CC[C@H]5[C@]6(O)C[C@H](O)[C@@]7(O)[C@@H](CN8C[C@@H](C)CC[C@H]8[C@@]7(C)O)[C@]6(O)C[C@@]53O[C@]24O)cc1,674.35349,[M+H]+,60.0,val,COc1ccc(C(=O)O[C@H]2CC[C@@]3(C)[C@@H]4CC[C@H]5[C@]6(O)C[C@H](O)[C@@]7(O)[C@@H](CN8C[C@@H](C)CC[C@H]8[C@@]7(C)O)[C@]6(O)C[C@@]53O[C@]24O)cc1OC +499137,COc1c(OC)cc(C(=O)O[C@H]2CC[C@@]3(C)[C@@H]4CC[C@H]5[C@]6(O)C[C@H](O)[C@@]7(O)[C@@H](CN8C[C@@H](C)CC[C@H]8[C@@]7(C)O)[C@]6(O)C[C@@]53O[C@]24O)cc1,674.35349,[M+H]+,60.0,val,COc1ccc(C(=O)O[C@H]2CC[C@@]3(C)[C@@H]4CC[C@H]5[C@]6(O)C[C@H](O)[C@@]7(O)[C@@H](CN8C[C@@H](C)CC[C@H]8[C@@]7(C)O)[C@]6(O)C[C@@]53O[C@]24O)cc1OC +499138,C[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)[C@@H]2[C@]1(C)O,725.37538,[M+FA]-,20.0,val,C[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)[C@@H]2[C@]1(C)O +499139,C[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)[C@@H]2[C@]1(C)O,725.37538,[M+FA]-,20.0,val,C[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)[C@@H]2[C@]1(C)O +499140,C[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)[C@@H]2[C@]1(C)O,725.37538,[M+FA]-,60.0,val,C[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)[C@@H]2[C@]1(C)O +499141,C[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)[C@@H]2[C@]1(C)O,725.37538,[M+FA]-,20.0,val,C[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)[C@@H]2[C@]1(C)O +499142,C[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)[C@@H]2[C@]1(C)O,725.37538,[M+FA]-,60.0,val,C[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)[C@@H]2[C@]1(C)O +499143,C[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)[C@@H]2[C@]1(C)O,725.37538,[M+FA]-,20.0,val,C[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)[C@@H]2[C@]1(C)O +499144,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)C2C1O,679.3699,[M-H]-,45.0,val,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)C2C1O +499145,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)C2C1O,679.3699,[M-H]-,45.0,val,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)C2C1O +499146,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)C2C1O,679.3699,[M-H]-,45.0,val,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)C2C1O +499147,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)C2C1O,725.37538,[M+FA]-,20.0,val,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)C2C1O +499148,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)C2C1O,725.37538,[M+FA]-,20.0,val,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)C2C1O +499149,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)C2C1O,725.37538,[M+FA]-,60.0,val,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)C2C1O +499150,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)C2C1O,725.37538,[M+FA]-,20.0,val,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)C2C1O +499151,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)C2C1O,725.37538,[M+FA]-,60.0,val,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)C2C1O +499152,CC1CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C(=O)O)C5CCC43C)C2C1(C)O,679.3699,[M-H]-,20.0,val,CC1CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C(=O)O)C5CCC43C)C2C1(C)O +499153,CC1CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C(=O)O)C5CCC43C)C2C1(C)O,679.3699,[M-H]-,20.0,val,CC1CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C(=O)O)C5CCC43C)C2C1(C)O +499154,CC1CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C(=O)O)C5CCC43C)C2C1(C)O,679.3699,[M-H]-,60.0,val,CC1CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C(=O)O)C5CCC43C)C2C1(C)O +499155,CC1CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C(=O)O)C5CCC43C)C2C1(C)O,679.3699,[M-H]-,20.0,val,CC1CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C(=O)O)C5CCC43C)C2C1(C)O +499156,CC1CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C(=O)O)C5CCC43C)C2C1(C)O,679.3699,[M-H]-,45.0,val,CC1CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C(=O)O)C5CCC43C)C2C1(C)O +499157,C[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)[C@@H]2[C@]1(C)O,698.411,[M+NH4]+,20.0,val,C[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)[C@@H]2[C@]1(C)O +499158,C[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)[C@@H]2[C@]1(C)O,698.411,[M+NH4]+,20.0,val,C[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)[C@@H]2[C@]1(C)O +499159,C[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)[C@@H]2[C@]1(C)O,698.411,[M+NH4]+,60.0,val,C[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)[C@@H]2[C@]1(C)O +499160,C[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)[C@@H]2[C@]1(C)O,698.411,[M+NH4]+,15.0,val,C[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)[C@@H]2[C@]1(C)O +499161,C[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)[C@@H]2[C@]1(C)O,698.411,[M+NH4]+,20.0,val,C[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)[C@@H]2[C@]1(C)O +499162,C[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)[C@@H]2[C@]1(C)O,698.411,[M+NH4]+,60.0,val,C[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)[C@@H]2[C@]1(C)O +499163,C[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)[C@@H]2[C@]1(C)O,698.411,[M+NH4]+,15.0,val,C[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)[C@@H]2[C@]1(C)O +499164,C[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)[C@@H]2[C@]1(C)O,698.411,[M+NH4]+,20.0,val,C[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)[C@@H]2[C@]1(C)O +499165,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)C2C1O,698.411,[M+NH4]+,20.0,val,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)C2C1O +499166,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)C2C1O,698.411,[M+NH4]+,20.0,val,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)C2C1O +499167,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)C2C1O,698.411,[M+NH4]+,60.0,val,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)C2C1O +499168,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)C2C1O,698.411,[M+NH4]+,15.0,val,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)C2C1O +499169,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)C2C1O,698.411,[M+NH4]+,20.0,val,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)C2C1O +499170,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(CO)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@@H]2C1,679.3699,[M-H]-,20.0,val,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(CO)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@@H]2C1 +499171,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(CO)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@@H]2C1,679.3699,[M-H]-,20.0,val,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(CO)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@@H]2C1 +499172,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(CO)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@@H]2C1,679.3699,[M-H]-,60.0,val,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(CO)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@@H]2C1 +499173,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(CO)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@@H]2C1,679.3699,[M-H]-,30.0,val,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(CO)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@@H]2C1 +499174,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(CO)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@@H]2C1,679.3699,[M-H]-,20.0,val,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(CO)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@@H]2C1 +499175,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(CO)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@@H]2C1,715.34658,[M+Cl]-,20.0,val,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(CO)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@@H]2C1 +499176,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(CO)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@@H]2C1,715.34658,[M+Cl]-,20.0,val,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(CO)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@@H]2C1 +499177,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(CO)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@@H]2C1,715.34658,[M+Cl]-,60.0,val,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(CO)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@@H]2C1 +499178,CCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12OC(C)=O,661.39572,[M+FA]-,20.0,val,CCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12OC(C)=O +499179,CCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12OC(C)=O,661.39572,[M+FA]-,20.0,val,CCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12OC(C)=O +499180,CCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12OC(C)=O,661.39572,[M+FA]-,15.0,val,CCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12OC(C)=O +499181,CCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12OC(C)=O,661.39572,[M+FA]-,20.0,val,CCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12OC(C)=O +499182,CCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12OC(C)=O,661.39572,[M+FA]-,15.0,val,CCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12OC(C)=O +499183,CCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12OC(C)=O,661.39572,[M+FA]-,20.0,val,CCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12OC(C)=O +499184,CCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12OC(C)=O,599.39423,[M+H-H2O]+,20.0,val,CCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12OC(C)=O +499185,CCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12OC(C)=O,599.39423,[M+H-H2O]+,20.0,val,CCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12OC(C)=O +499186,CCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12OC(C)=O,599.39423,[M+H-H2O]+,60.0,val,CCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12OC(C)=O +499187,CCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12OC(C)=O,599.39423,[M+H-H2O]+,15.0,val,CCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12OC(C)=O +499188,CCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12OC(C)=O,599.39423,[M+H-H2O]+,20.0,val,CCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12OC(C)=O +499189,CCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12OC(C)=O,661.39572,[M+FA]-,20.0,val,CCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12OC(C)=O +499190,CCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12OC(C)=O,661.39572,[M+FA]-,20.0,val,CCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12OC(C)=O +499191,CCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12OC(C)=O,661.39572,[M+FA]-,60.0,val,CCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12OC(C)=O +499192,CCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12OC(C)=O,661.39572,[M+FA]-,15.0,val,CCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12OC(C)=O +499193,CCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12OC(C)=O,661.39572,[M+FA]-,20.0,val,CCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12OC(C)=O +499194,CCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12OC(C)=O,599.39423,[M+H-H2O]+,20.0,val,CCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12OC(C)=O +499195,CCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12OC(C)=O,599.39423,[M+H-H2O]+,20.0,val,CCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12OC(C)=O +499196,CCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12OC(C)=O,599.39423,[M+H-H2O]+,15.0,val,CCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12OC(C)=O +499197,CCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12OC(C)=O,599.39423,[M+H-H2O]+,60.0,val,CCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12OC(C)=O +499198,CCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12OC(C)=O,599.39423,[M+H-H2O]+,20.0,val,CCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12OC(C)=O +499199,CCCCC(C)C(OC(=O)CC(CC(=O)O)C(=O)O)C(CC(C)CCCCCCC(O)CC(O)C(C)NC(C)=O)OC(=O)CC(CC(=O)O)C(=O)O,746.39684,[M-H]-,20.0,val,CCCCC(C)C(OC(=O)CC(CC(=O)O)C(=O)O)C(CC(C)CCCCCCC(O)CC(O)C(C)NC(C)=O)OC(=O)CC(CC(=O)O)C(=O)O +499200,CCCCC(C)C(OC(=O)CC(CC(=O)O)C(=O)O)C(CC(C)CCCCCCC(O)CC(O)C(C)NC(C)=O)OC(=O)CC(CC(=O)O)C(=O)O,746.39684,[M-H]-,20.0,val,CCCCC(C)C(OC(=O)CC(CC(=O)O)C(=O)O)C(CC(C)CCCCCCC(O)CC(O)C(C)NC(C)=O)OC(=O)CC(CC(=O)O)C(=O)O +499201,CCCCC(C)C(OC(=O)CC(CC(=O)O)C(=O)O)C(CC(C)CCCCCCC(O)CC(O)C(C)NC(C)=O)OC(=O)CC(CC(=O)O)C(=O)O,746.39684,[M-H]-,60.0,val,CCCCC(C)C(OC(=O)CC(CC(=O)O)C(=O)O)C(CC(C)CCCCCCC(O)CC(O)C(C)NC(C)=O)OC(=O)CC(CC(=O)O)C(=O)O +499202,CCCCC(C)C(OC(=O)CC(CC(=O)O)C(=O)O)C(CC(C)CCCCCCC(O)CC(O)C(C)NC(C)=O)OC(=O)CC(CC(=O)O)C(=O)O,746.39684,[M-H]-,30.0,val,CCCCC(C)C(OC(=O)CC(CC(=O)O)C(=O)O)C(CC(C)CCCCCCC(O)CC(O)C(C)NC(C)=O)OC(=O)CC(CC(=O)O)C(=O)O +499203,CCCCC(C)C(OC(=O)CC(CC(=O)O)C(=O)O)C(CC(C)CCCCCCC(O)CC(O)C(C)NC(C)=O)OC(=O)CC(CC(=O)O)C(=O)O,746.39684,[M-H]-,20.0,val,CCCCC(C)C(OC(=O)CC(CC(=O)O)C(=O)O)C(CC(C)CCCCCCC(O)CC(O)C(C)NC(C)=O)OC(=O)CC(CC(=O)O)C(=O)O +499204,CCCCC(C)C(OC(=O)CC(CC(=O)O)C(=O)O)C(CC(C)CCCCCCC(O)CC(O)C(C)NC(C)=O)OC(=O)CC(CC(=O)O)C(=O)O,746.39684,[M-H]-,60.0,val,CCCCC(C)C(OC(=O)CC(CC(=O)O)C(=O)O)C(CC(C)CCCCCCC(O)CC(O)C(C)NC(C)=O)OC(=O)CC(CC(=O)O)C(=O)O +499205,CCCCC(C)C(OC(=O)CC(CC(=O)O)C(=O)O)C(CC(C)CCCCCCC(O)CC(O)C(C)NC(C)=O)OC(=O)CC(CC(=O)O)C(=O)O,746.39684,[M-H]-,30.0,val,CCCCC(C)C(OC(=O)CC(CC(=O)O)C(=O)O)C(CC(C)CCCCCCC(O)CC(O)C(C)NC(C)=O)OC(=O)CC(CC(=O)O)C(=O)O +499206,CCCCC(C)C(OC(=O)CC(CC(=O)O)C(=O)O)C(CC(C)CCCCCCC(O)CC(O)C(C)NC(C)=O)OC(=O)CC(CC(=O)O)C(=O)O,746.39684,[M-H]-,20.0,val,CCCCC(C)C(OC(=O)CC(CC(=O)O)C(=O)O)C(CC(C)CCCCCCC(O)CC(O)C(C)NC(C)=O)OC(=O)CC(CC(=O)O)C(=O)O +499207,CCCCC(C)C(OC(=O)CC(CC(=O)O)C(=O)O)C(CC(C)CCCCCCC(O)CC(O)C(C)NC(C)=O)OC(=O)CC(CC(=O)O)C(=O)O,748.4114,[M+H]+,20.0,val,CCCCC(C)C(OC(=O)CC(CC(=O)O)C(=O)O)C(CC(C)CCCCCCC(O)CC(O)C(C)NC(C)=O)OC(=O)CC(CC(=O)O)C(=O)O +499208,CCCCC(C)C(OC(=O)CC(CC(=O)O)C(=O)O)C(CC(C)CCCCCCC(O)CC(O)C(C)NC(C)=O)OC(=O)CC(CC(=O)O)C(=O)O,748.4114,[M+H]+,20.0,val,CCCCC(C)C(OC(=O)CC(CC(=O)O)C(=O)O)C(CC(C)CCCCCCC(O)CC(O)C(C)NC(C)=O)OC(=O)CC(CC(=O)O)C(=O)O +499209,CCCCC(C)C(OC(=O)CC(CC(=O)O)C(=O)O)C(CC(C)CCCCCCC(O)CC(O)C(C)NC(C)=O)OC(=O)CC(CC(=O)O)C(=O)O,748.4114,[M+H]+,60.0,val,CCCCC(C)C(OC(=O)CC(CC(=O)O)C(=O)O)C(CC(C)CCCCCCC(O)CC(O)C(C)NC(C)=O)OC(=O)CC(CC(=O)O)C(=O)O +499210,CCCCC(C)C(OC(=O)CC(CC(=O)O)C(=O)O)C(CC(C)CCCCCCC(O)CC(O)C(C)NC(C)=O)OC(=O)CC(CC(=O)O)C(=O)O,748.4114,[M+H]+,30.0,val,CCCCC(C)C(OC(=O)CC(CC(=O)O)C(=O)O)C(CC(C)CCCCCCC(O)CC(O)C(C)NC(C)=O)OC(=O)CC(CC(=O)O)C(=O)O +499211,CCCCC(C)C(OC(=O)CC(CC(=O)O)C(=O)O)C(CC(C)CCCCCCC(O)CC(O)C(C)NC(C)=O)OC(=O)CC(CC(=O)O)C(=O)O,748.4114,[M+H]+,20.0,val,CCCCC(C)C(OC(=O)CC(CC(=O)O)C(=O)O)C(CC(C)CCCCCCC(O)CC(O)C(C)NC(C)=O)OC(=O)CC(CC(=O)O)C(=O)O +499212,CCCCC(C)C(OC(=O)CC(CC(=O)O)C(=O)O)C(CC(C)CCCCCCC(O)CC(O)C(C)NC(C)=O)OC(=O)CC(CC(=O)O)C(=O)O,748.4114,[M+H]+,60.0,val,CCCCC(C)C(OC(=O)CC(CC(=O)O)C(=O)O)C(CC(C)CCCCCCC(O)CC(O)C(C)NC(C)=O)OC(=O)CC(CC(=O)O)C(=O)O +499213,CCCCC(C)C(OC(=O)CC(CC(=O)O)C(=O)O)C(CC(C)CCCCCCC(O)CC(O)C(C)NC(C)=O)OC(=O)CC(CC(=O)O)C(=O)O,748.4114,[M+H]+,30.0,val,CCCCC(C)C(OC(=O)CC(CC(=O)O)C(=O)O)C(CC(C)CCCCCCC(O)CC(O)C(C)NC(C)=O)OC(=O)CC(CC(=O)O)C(=O)O +499214,CCCCC(C)C(OC(=O)CC(CC(=O)O)C(=O)O)C(CC(C)CCCCCCC(O)CC(O)C(C)NC(C)=O)OC(=O)CC(CC(=O)O)C(=O)O,748.4114,[M+H]+,20.0,val,CCCCC(C)C(OC(=O)CC(CC(=O)O)C(=O)O)C(CC(C)CCCCCCC(O)CC(O)C(C)NC(C)=O)OC(=O)CC(CC(=O)O)C(=O)O +499215,CC(O)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)O)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C,757.42406,[M-H]-,20.0,val,CC(O)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)O)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C +499216,CC(O)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)O)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C,757.42406,[M-H]-,20.0,val,CC(O)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)O)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C +499217,CC(O)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)O)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C,757.42406,[M-H]-,60.0,val,CC(O)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)O)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C +499218,CC(O)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)O)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C,757.42406,[M-H]-,30.0,val,CC(O)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)O)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C +499219,CC(O)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)O)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C,757.42406,[M-H]-,20.0,val,CC(O)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)O)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C +499220,CC(O)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)O)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C,793.40074,[M+Cl]-,20.0,val,CC(O)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)O)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C +499221,CC(O)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)O)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C,793.40074,[M+Cl]-,20.0,val,CC(O)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)O)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C +499222,CC(O)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)O)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C,793.40074,[M+Cl]-,60.0,val,CC(O)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)O)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C +499223,CC(O)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)O)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C,793.40074,[M+Cl]-,15.0,val,CC(O)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)O)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C +499224,CC(O)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)O)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C,793.40074,[M+Cl]-,20.0,val,CC(O)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)O)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C +499225,CC(O)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)O)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C,759.43861,[M+H]+,20.0,val,CC(O)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)O)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C +499226,CC(O)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)O)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C,759.43861,[M+H]+,20.0,val,CC(O)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)O)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C +499227,CC(O)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)O)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C,759.43861,[M+H]+,60.0,val,CC(O)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)O)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C +499228,CC(O)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)O)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C,759.43861,[M+H]+,15.0,val,CC(O)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)O)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C +499229,CC(O)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)O)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C,759.43861,[M+H]+,20.0,val,CC(O)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)O)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C +499230,CC(O)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)O)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C,759.43861,[M+H]+,60.0,val,CC(O)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)O)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C +499231,CC(O)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)O)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C,759.43861,[M+H]+,15.0,val,CC(O)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)O)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C +499232,CC(O)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)O)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C,759.43861,[M+H]+,20.0,val,CC(O)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)O)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C +499233,CC(O)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)O)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C,776.46516,[M+NH4]+,20.0,val,CC(O)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)O)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C +499234,CC(O)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)O)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C,776.46516,[M+NH4]+,20.0,val,CC(O)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)O)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C +499235,CC(O)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)O)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C,776.46516,[M+NH4]+,60.0,val,CC(O)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)O)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C +499236,CC(O)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)O)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C,776.46516,[M+NH4]+,15.0,val,CC(O)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)O)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C +499237,CC(O)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)O)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C,776.46516,[M+NH4]+,20.0,val,CC(O)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)O)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C +499238,CC(O)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)O)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C,776.46516,[M+NH4]+,60.0,val,CC(O)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)O)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C +499239,CC(O)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)O)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C,776.46516,[M+NH4]+,15.0,val,CC(O)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)O)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C +499240,CC(O)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)O)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C,776.46516,[M+NH4]+,20.0,val,CC(O)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)O)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C +499241,CC(O)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)O)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C,781.42056,[M+Na]+,20.0,val,CC(O)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)O)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C +499242,CC(O)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)O)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C,781.42056,[M+Na]+,20.0,val,CC(O)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)O)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C +499243,CC(O)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)O)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C,781.42056,[M+Na]+,60.0,val,CC(O)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)O)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C +499244,CC(O)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)O)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C,781.42056,[M+Na]+,15.0,val,CC(O)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)O)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C +499245,CC(O)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)O)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C,781.42056,[M+Na]+,45.0,val,CC(O)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)O)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C +499246,CC(O)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)O)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C,781.42056,[M+Na]+,60.0,val,CC(O)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)O)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C +499247,CCN(Cc1cc(S(=O)(=O)[O-])ccc1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cc(S(=O)(=O)O)ccc3)C=C2)c2ccccc2S(=O)(=O)O)cc1,747.15102,[M-H]-,20.0,val,CCN(Cc1cccc(S(=O)(=O)[O-])c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)O)c3)C=C2)c2ccccc2S(=O)(=O)O)cc1 +499248,CCN(Cc1cc(S(=O)(=O)[O-])ccc1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cc(S(=O)(=O)O)ccc3)C=C2)c2ccccc2S(=O)(=O)O)cc1,747.15102,[M-H]-,20.0,val,CCN(Cc1cccc(S(=O)(=O)[O-])c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)O)c3)C=C2)c2ccccc2S(=O)(=O)O)cc1 +499249,CCN(Cc1cc(S(=O)(=O)[O-])ccc1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cc(S(=O)(=O)O)ccc3)C=C2)c2ccccc2S(=O)(=O)O)cc1,747.15102,[M-H]-,60.0,val,CCN(Cc1cccc(S(=O)(=O)[O-])c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)O)c3)C=C2)c2ccccc2S(=O)(=O)O)cc1 +499250,CCN(Cc1cc(S(=O)(=O)[O-])ccc1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cc(S(=O)(=O)O)ccc3)C=C2)c2ccccc2S(=O)(=O)O)cc1,747.15102,[M-H]-,20.0,val,CCN(Cc1cccc(S(=O)(=O)[O-])c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)O)c3)C=C2)c2ccccc2S(=O)(=O)O)cc1 +499251,CCN(Cc1cc(S(=O)(=O)[O-])ccc1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cc(S(=O)(=O)O)ccc3)C=C2)c2ccccc2S(=O)(=O)O)cc1,747.15102,[M-H]-,45.0,val,CCN(Cc1cccc(S(=O)(=O)[O-])c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)O)c3)C=C2)c2ccccc2S(=O)(=O)O)cc1 +499252,CCN(Cc1cc(S(=O)(=O)[O-])ccc1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cc(S(=O)(=O)O)ccc3)C=C2)c2ccccc2S(=O)(=O)O)cc1,749.16557,[M+H]+,20.0,val,CCN(Cc1cccc(S(=O)(=O)[O-])c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)O)c3)C=C2)c2ccccc2S(=O)(=O)O)cc1 +499253,CCN(Cc1cc(S(=O)(=O)[O-])ccc1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cc(S(=O)(=O)O)ccc3)C=C2)c2ccccc2S(=O)(=O)O)cc1,749.16557,[M+H]+,20.0,val,CCN(Cc1cccc(S(=O)(=O)[O-])c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)O)c3)C=C2)c2ccccc2S(=O)(=O)O)cc1 +499254,CCN(Cc1cc(S(=O)(=O)[O-])ccc1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cc(S(=O)(=O)O)ccc3)C=C2)c2ccccc2S(=O)(=O)O)cc1,749.16557,[M+H]+,60.0,val,CCN(Cc1cccc(S(=O)(=O)[O-])c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)O)c3)C=C2)c2ccccc2S(=O)(=O)O)cc1 +499255,CCN(Cc1cc(S(=O)(=O)[O-])ccc1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cc(S(=O)(=O)O)ccc3)C=C2)c2ccccc2S(=O)(=O)O)cc1,749.16557,[M+H]+,45.0,val,CCN(Cc1cccc(S(=O)(=O)[O-])c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)O)c3)C=C2)c2ccccc2S(=O)(=O)O)cc1 +499256,CCN(Cc1cc(S(=O)(=O)[O-])ccc1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cc(S(=O)(=O)O)ccc3)C=C2)c2ccccc2S(=O)(=O)O)cc1,749.16557,[M+H]+,60.0,val,CCN(Cc1cccc(S(=O)(=O)[O-])c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)O)c3)C=C2)c2ccccc2S(=O)(=O)O)cc1 +499257,CCN(Cc1cc(S(=O)(=O)[O-])ccc1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cc(S(=O)(=O)O)ccc3)C=C2)c2ccccc2S(=O)(=O)O)cc1,749.16557,[M+H]+,45.0,val,CCN(Cc1cccc(S(=O)(=O)[O-])c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)O)c3)C=C2)c2ccccc2S(=O)(=O)O)cc1 +499258,CCN(Cc1cc(S(=O)(=O)[O-])ccc1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cc(S(=O)(=O)O)ccc3)C=C2)c2ccccc2S(=O)(=O)O)cc1,766.19212,[M+NH4]+,20.0,val,CCN(Cc1cccc(S(=O)(=O)[O-])c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)O)c3)C=C2)c2ccccc2S(=O)(=O)O)cc1 +499259,CCN(Cc1cc(S(=O)(=O)[O-])ccc1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cc(S(=O)(=O)O)ccc3)C=C2)c2ccccc2S(=O)(=O)O)cc1,766.19212,[M+NH4]+,60.0,val,CCN(Cc1cccc(S(=O)(=O)[O-])c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)O)c3)C=C2)c2ccccc2S(=O)(=O)O)cc1 +499260,CCN(Cc1cc(S(=O)(=O)[O-])ccc1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cc(S(=O)(=O)O)ccc3)C=C2)c2ccccc2S(=O)(=O)O)cc1,771.14751,[M+Na]+,20.0,val,CCN(Cc1cccc(S(=O)(=O)[O-])c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)O)c3)C=C2)c2ccccc2S(=O)(=O)O)cc1 +499261,CCN(Cc1cc(S(=O)(=O)[O-])ccc1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cc(S(=O)(=O)O)ccc3)C=C2)c2ccccc2S(=O)(=O)O)cc1,771.14751,[M+Na]+,20.0,val,CCN(Cc1cccc(S(=O)(=O)[O-])c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)O)c3)C=C2)c2ccccc2S(=O)(=O)O)cc1 +499262,CCN(Cc1cc(S(=O)(=O)[O-])ccc1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cc(S(=O)(=O)O)ccc3)C=C2)c2ccccc2S(=O)(=O)O)cc1,771.14751,[M+Na]+,60.0,val,CCN(Cc1cccc(S(=O)(=O)[O-])c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)O)c3)C=C2)c2ccccc2S(=O)(=O)O)cc1 +499263,CCN(Cc1cc(S(=O)(=O)[O-])ccc1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cc(S(=O)(=O)O)ccc3)C=C2)c2ccccc2S(=O)(=O)O)cc1,771.14751,[M+Na]+,45.0,val,CCN(Cc1cccc(S(=O)(=O)[O-])c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)O)c3)C=C2)c2ccccc2S(=O)(=O)O)cc1 +499264,O=C(NC1(c2ccccc2)CC1)c1c2ccc(Br)cc2nc(-c2cc(C(F)(F)F)ccc2)c1CN1CCC(N2CCCCC2)CC1,735.21631,[M+FA]-,15.0,val,O=C(NC1(c2ccccc2)CC1)c1c(CN2CCC(N3CCCCC3)CC2)c(-c2cccc(C(F)(F)F)c2)nc2cc(Br)ccc12 +499265,O=C(NC1(c2ccccc2)CC1)c1c2ccc(Br)cc2nc(-c2cc(C(F)(F)F)ccc2)c1CN1CCC(N2CCCCC2)CC1,735.21631,[M+FA]-,15.0,val,O=C(NC1(c2ccccc2)CC1)c1c(CN2CCC(N3CCCCC3)CC2)c(-c2cccc(C(F)(F)F)c2)nc2cc(Br)ccc12 +499266,O=C(NC1(c2ccccc2)CC1)c1c2ccc(Br)cc2nc(-c2cc(C(F)(F)F)ccc2)c1CN1CCC(N2CCCCC2)CC1,735.21631,[M+FA]-,20.0,val,O=C(NC1(c2ccccc2)CC1)c1c(CN2CCC(N3CCCCC3)CC2)c(-c2cccc(C(F)(F)F)c2)nc2cc(Br)ccc12 +499267,O=C(NC1(c2ccccc2)CC1)c1c2ccc(Br)cc2nc(-c2cc(C(F)(F)F)ccc2)c1CN1CCC(N2CCCCC2)CC1,735.21631,[M+FA]-,60.0,val,O=C(NC1(c2ccccc2)CC1)c1c(CN2CCC(N3CCCCC3)CC2)c(-c2cccc(C(F)(F)F)c2)nc2cc(Br)ccc12 +499268,O=C(NC1(c2ccccc2)CC1)c1c2ccc(Br)cc2nc(-c2cc(C(F)(F)F)ccc2)c1CN1CCC(N2CCCCC2)CC1,735.21631,[M+FA]-,15.0,val,O=C(NC1(c2ccccc2)CC1)c1c(CN2CCC(N3CCCCC3)CC2)c(-c2cccc(C(F)(F)F)c2)nc2cc(Br)ccc12 +499269,O=C(NC1(c2ccccc2)CC1)c1c2ccc(Br)cc2nc(-c2cc(C(F)(F)F)ccc2)c1CN1CCC(N2CCCCC2)CC1,691.22539,[M+H]+,20.0,val,O=C(NC1(c2ccccc2)CC1)c1c(CN2CCC(N3CCCCC3)CC2)c(-c2cccc(C(F)(F)F)c2)nc2cc(Br)ccc12 +499270,O=C(NC1(c2ccccc2)CC1)c1c2ccc(Br)cc2nc(-c2cc(C(F)(F)F)ccc2)c1CN1CCC(N2CCCCC2)CC1,691.22539,[M+H]+,20.0,val,O=C(NC1(c2ccccc2)CC1)c1c(CN2CCC(N3CCCCC3)CC2)c(-c2cccc(C(F)(F)F)c2)nc2cc(Br)ccc12 +499271,O=C(NC1(c2ccccc2)CC1)c1c2ccc(Br)cc2nc(-c2cc(C(F)(F)F)ccc2)c1CN1CCC(N2CCCCC2)CC1,691.22539,[M+H]+,60.0,val,O=C(NC1(c2ccccc2)CC1)c1c(CN2CCC(N3CCCCC3)CC2)c(-c2cccc(C(F)(F)F)c2)nc2cc(Br)ccc12 +499272,O=C(NC1(c2ccccc2)CC1)c1c2ccc(Br)cc2nc(-c2cc(C(F)(F)F)ccc2)c1CN1CCC(N2CCCCC2)CC1,691.22539,[M+H]+,15.0,val,O=C(NC1(c2ccccc2)CC1)c1c(CN2CCC(N3CCCCC3)CC2)c(-c2cccc(C(F)(F)F)c2)nc2cc(Br)ccc12 +499273,O=C(NC1(c2ccccc2)CC1)c1c2ccc(Br)cc2nc(-c2cc(C(F)(F)F)ccc2)c1CN1CCC(N2CCCCC2)CC1,691.22539,[M+H]+,20.0,val,O=C(NC1(c2ccccc2)CC1)c1c(CN2CCC(N3CCCCC3)CC2)c(-c2cccc(C(F)(F)F)c2)nc2cc(Br)ccc12 +499274,COc1c2cc3c(c1)CCN(C)[C@H]3Cc1ccc(cc1)Oc1c(O)ccc(c1)C[C@@H]1c3c(O2)c(OC)c(OC)cc3CCN1C,609.29591,[M+H]+,20.0,val,COc1cc2c3cc1Oc1c(OC)c(OC)cc4c1[C@@H](Cc1ccc(O)c(c1)Oc1ccc(cc1)C[C@@H]3N(C)CC2)N(C)CC4 +499275,COc1c2cc3c(c1)CCN(C)[C@H]3Cc1ccc(cc1)Oc1c(O)ccc(c1)C[C@@H]1c3c(O2)c(OC)c(OC)cc3CCN1C,609.29591,[M+H]+,60.0,val,COc1cc2c3cc1Oc1c(OC)c(OC)cc4c1[C@@H](Cc1ccc(O)c(c1)Oc1ccc(cc1)C[C@@H]3N(C)CC2)N(C)CC4 +499276,COc1c2cc3c(c1)CCN(C)[C@H]3Cc1ccc(cc1)Oc1c(O)ccc(c1)C[C@@H]1c3c(O2)c(OC)c(OC)cc3CCN1C,609.29591,[M+H]+,45.0,val,COc1cc2c3cc1Oc1c(OC)c(OC)cc4c1[C@@H](Cc1ccc(O)c(c1)Oc1ccc(cc1)C[C@@H]3N(C)CC2)N(C)CC4 +499277,COc1c2cc3c(c1)CCN(C)[C@H]3Cc1ccc(cc1)Oc1c(O)ccc(c1)C[C@@H]1c3c(O2)c(OC)c(OC)cc3CCN1C,609.29591,[M+H]+,20.0,val,COc1cc2c3cc1Oc1c(OC)c(OC)cc4c1[C@@H](Cc1ccc(O)c(c1)Oc1ccc(cc1)C[C@@H]3N(C)CC2)N(C)CC4 +499278,COc1c2cc3c(c1)CCN(C)[C@H]3Cc1ccc(cc1)Oc1c(O)ccc(c1)C[C@@H]1c3c(O2)c(OC)c(OC)cc3CCN1C,609.29591,[M+H]+,20.0,val,COc1cc2c3cc1Oc1c(OC)c(OC)cc4c1[C@@H](Cc1ccc(O)c(c1)Oc1ccc(cc1)C[C@@H]3N(C)CC2)N(C)CC4 +499279,COc1c2cc3c(c1)CCN(C)[C@H]3Cc1ccc(cc1)Oc1c(O)ccc(c1)C[C@@H]1c3c(O2)c(OC)c(OC)cc3CCN1C,609.29591,[M+H]+,60.0,val,COc1cc2c3cc1Oc1c(OC)c(OC)cc4c1[C@@H](Cc1ccc(O)c(c1)Oc1ccc(cc1)C[C@@H]3N(C)CC2)N(C)CC4 +499280,COc1c2cc3c(c1)CCN(C)[C@H]3Cc1ccc(cc1)Oc1c(O)ccc(c1)C[C@@H]1c3c(O2)c(OC)c(OC)cc3CCN1C,609.29591,[M+H]+,45.0,val,COc1cc2c3cc1Oc1c(OC)c(OC)cc4c1[C@@H](Cc1ccc(O)c(c1)Oc1ccc(cc1)C[C@@H]3N(C)CC2)N(C)CC4 +499281,COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3c(cc(OC)c(c3)Oc3c(O)c(OC)cc4c3[C@H](C2)N(C)CC4)CCN1C,609.29591,[M+H]+,20.0,val,COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(O)c(OC)cc3c1[C@H](C2)N(C)CC3 +499282,COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3c(cc(OC)c(c3)Oc3c(O)c(OC)cc4c3[C@H](C2)N(C)CC4)CCN1C,609.29591,[M+H]+,20.0,val,COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(O)c(OC)cc3c1[C@H](C2)N(C)CC3 +499283,COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3c(cc(OC)c(c3)Oc3c(O)c(OC)cc4c3[C@H](C2)N(C)CC4)CCN1C,609.29591,[M+H]+,60.0,val,COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(O)c(OC)cc3c1[C@H](C2)N(C)CC3 +499284,COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3c(cc(OC)c(c3)Oc3c(O)c(OC)cc4c3[C@H](C2)N(C)CC4)CCN1C,609.29591,[M+H]+,45.0,val,COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(O)c(OC)cc3c1[C@H](C2)N(C)CC3 +499285,COc1c2cc3c(c1)CCN(C)[C@H]3Cc1ccc(cc1)Oc1c(O)ccc(c1)C[C@@H]1c3c(O2)c(OC)c(OC)cc3CCN1C,609.29591,[M+H]+,20.0,val,COc1cc2c3cc1Oc1c(OC)c(OC)cc4c1[C@@H](Cc1ccc(O)c(c1)Oc1ccc(cc1)C[C@@H]3N(C)CC2)N(C)CC4 +499286,COc1c2cc3c(c1)CCN(C)[C@H]3Cc1ccc(cc1)Oc1c(O)ccc(c1)C[C@@H]1c3c(O2)c(OC)c(OC)cc3CCN1C,609.29591,[M+H]+,20.0,val,COc1cc2c3cc1Oc1c(OC)c(OC)cc4c1[C@@H](Cc1ccc(O)c(c1)Oc1ccc(cc1)C[C@@H]3N(C)CC2)N(C)CC4 +499287,COc1c2cc3c(c1)CCN(C)[C@H]3Cc1ccc(cc1)Oc1c(O)ccc(c1)C[C@@H]1c3c(O2)c(OC)c(OC)cc3CCN1C,609.29591,[M+H]+,60.0,val,COc1cc2c3cc1Oc1c(OC)c(OC)cc4c1[C@@H](Cc1ccc(O)c(c1)Oc1ccc(cc1)C[C@@H]3N(C)CC2)N(C)CC4 +499288,COc1c2cc3c(c1)CCN(C)[C@H]3Cc1ccc(cc1)Oc1c(O)ccc(c1)C[C@@H]1c3c(O2)c(OC)c(OC)cc3CCN1C,609.29591,[M+H]+,20.0,val,COc1cc2c3cc1Oc1c(OC)c(OC)cc4c1[C@@H](Cc1ccc(O)c(c1)Oc1ccc(cc1)C[C@@H]3N(C)CC2)N(C)CC4 +499289,COc1c2cc3c(c1)CCN(C)[C@H]3Cc1ccc(cc1)Oc1c(O)ccc(c1)C[C@@H]1c3c(O2)c(OC)c(OC)cc3CCN1C,609.29591,[M+H]+,45.0,val,COc1cc2c3cc1Oc1c(OC)c(OC)cc4c1[C@@H](Cc1ccc(O)c(c1)Oc1ccc(cc1)C[C@@H]3N(C)CC2)N(C)CC4 +499290,COc1c2cc3c(c1)CCN(C)[C@H]3Cc1ccc(cc1)Oc1c(O)ccc(c1)C[C@@H]1c3c(O2)c(OC)c(OC)cc3CCN1C,609.29591,[M+H]+,20.0,val,COc1cc2c3cc1Oc1c(OC)c(OC)cc4c1[C@@H](Cc1ccc(O)c(c1)Oc1ccc(cc1)C[C@@H]3N(C)CC2)N(C)CC4 +499291,COc1c2cc3c(c1)CCN(C)[C@H]3Cc1ccc(cc1)Oc1c(O)ccc(c1)C[C@@H]1c3c(O2)c(OC)c(OC)cc3CCN1C,609.29591,[M+H]+,20.0,val,COc1cc2c3cc1Oc1c(OC)c(OC)cc4c1[C@@H](Cc1ccc(O)c(c1)Oc1ccc(cc1)C[C@@H]3N(C)CC2)N(C)CC4 +499292,COc1c2cc3c(c1)CCN(C)[C@H]3Cc1ccc(cc1)Oc1c(O)ccc(c1)C[C@@H]1c3c(O2)c(OC)c(OC)cc3CCN1C,609.29591,[M+H]+,60.0,val,COc1cc2c3cc1Oc1c(OC)c(OC)cc4c1[C@@H](Cc1ccc(O)c(c1)Oc1ccc(cc1)C[C@@H]3N(C)CC2)N(C)CC4 +499293,COc1c2cc3c(c1)CCN(C)[C@H]3Cc1ccc(cc1)Oc1c(O)ccc(c1)C[C@@H]1c3c(O2)c(OC)c(OC)cc3CCN1C,609.29591,[M+H]+,20.0,val,COc1cc2c3cc1Oc1c(OC)c(OC)cc4c1[C@@H](Cc1ccc(O)c(c1)Oc1ccc(cc1)C[C@@H]3N(C)CC2)N(C)CC4 +499294,COc1c2cc3c(c1)CCN(C)[C@H]3Cc1ccc(cc1)Oc1c(O)ccc(c1)C[C@@H]1c3c(O2)c(OC)c(OC)cc3CCN1C,609.29591,[M+H]+,45.0,val,COc1cc2c3cc1Oc1c(OC)c(OC)cc4c1[C@@H](Cc1ccc(O)c(c1)Oc1ccc(cc1)C[C@@H]3N(C)CC2)N(C)CC4 +499295,COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(O)c(OC)cc3c1[C@@H](C2)N(C)CC3,609.29591,[M+H]+,20.0,val,COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(O)c(OC)cc3c1[C@@H](C2)N(C)CC3 +499296,COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(O)c(OC)cc3c1[C@@H](C2)N(C)CC3,609.29591,[M+H]+,20.0,val,COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(O)c(OC)cc3c1[C@@H](C2)N(C)CC3 +499297,COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(O)c(OC)cc3c1[C@@H](C2)N(C)CC3,609.29591,[M+H]+,45.0,val,COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(O)c(OC)cc3c1[C@@H](C2)N(C)CC3 +499298,COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(O)c(OC)cc3c1[C@@H](C2)N(C)CC3,609.29591,[M+H]+,60.0,val,COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(O)c(OC)cc3c1[C@@H](C2)N(C)CC3 +499299,COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(O)c(OC)cc3c1[C@@H](C2)N(C)CC3,609.29591,[M+H]+,20.0,val,COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(O)c(OC)cc3c1[C@@H](C2)N(C)CC3 +499300,COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(O)c(OC)cc3c1[C@@H](C2)N(C)CC3,609.29591,[M+H]+,60.0,val,COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(O)c(OC)cc3c1[C@@H](C2)N(C)CC3 +499301,COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(O)c(OC)cc3c1[C@@H](C2)N(C)CC3,609.29591,[M+H]+,45.0,val,COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(O)c(OC)cc3c1[C@@H](C2)N(C)CC3 +499302,COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(O)c(OC)cc3c1[C@@H](C2)N(C)CC3,609.29591,[M+H]+,20.0,val,COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(O)c(OC)cc3c1[C@@H](C2)N(C)CC3 +499303,CC(=O)OC1C(OCCc2ccc(O)c(O)c2)OC(COC2OC(C)C(O)C(O)C2O)C(OC(=O)/C=C/c2ccc(O)c(O)c2)C1OC1OC(C)C(O)C(O)C1O,811.26662,[M-H]-,20.0,val,CC(=O)OC1C(OCCc2ccc(O)c(O)c2)OC(COC2OC(C)C(O)C(O)C2O)C(OC(=O)/C=C/c2ccc(O)c(O)c2)C1OC1OC(C)C(O)C(O)C1O +499304,CC(=O)OC1C(OCCc2ccc(O)c(O)c2)OC(COC2OC(C)C(O)C(O)C2O)C(OC(=O)/C=C/c2ccc(O)c(O)c2)C1OC1OC(C)C(O)C(O)C1O,811.26662,[M-H]-,20.0,val,CC(=O)OC1C(OCCc2ccc(O)c(O)c2)OC(COC2OC(C)C(O)C(O)C2O)C(OC(=O)/C=C/c2ccc(O)c(O)c2)C1OC1OC(C)C(O)C(O)C1O +499305,CC(=O)OC1C(OCCc2ccc(O)c(O)c2)OC(COC2OC(C)C(O)C(O)C2O)C(OC(=O)/C=C/c2ccc(O)c(O)c2)C1OC1OC(C)C(O)C(O)C1O,811.26662,[M-H]-,45.0,val,CC(=O)OC1C(OCCc2ccc(O)c(O)c2)OC(COC2OC(C)C(O)C(O)C2O)C(OC(=O)/C=C/c2ccc(O)c(O)c2)C1OC1OC(C)C(O)C(O)C1O +499306,CC(=O)OC1C(OCCc2ccc(O)c(O)c2)OC(COC2OC(C)C(O)C(O)C2O)C(OC(=O)/C=C/c2ccc(O)c(O)c2)C1OC1OC(C)C(O)C(O)C1O,811.26662,[M-H]-,60.0,val,CC(=O)OC1C(OCCc2ccc(O)c(O)c2)OC(COC2OC(C)C(O)C(O)C2O)C(OC(=O)/C=C/c2ccc(O)c(O)c2)C1OC1OC(C)C(O)C(O)C1O +499307,CC(=O)OC1C(OCCc2ccc(O)c(O)c2)OC(COC2OC(C)C(O)C(O)C2O)C(OC(=O)/C=C/c2ccc(O)c(O)c2)C1OC1OC(C)C(O)C(O)C1O,811.26662,[M-H]-,60.0,val,CC(=O)OC1C(OCCc2ccc(O)c(O)c2)OC(COC2OC(C)C(O)C(O)C2O)C(OC(=O)/C=C/c2ccc(O)c(O)c2)C1OC1OC(C)C(O)C(O)C1O +499308,CC(=O)OC1C(OCCc2ccc(O)c(O)c2)OC(COC2OC(C)C(O)C(O)C2O)C(OC(=O)/C=C/c2ccc(O)c(O)c2)C1OC1OC(C)C(O)C(O)C1O,811.26662,[M-H]-,45.0,val,CC(=O)OC1C(OCCc2ccc(O)c(O)c2)OC(COC2OC(C)C(O)C(O)C2O)C(OC(=O)/C=C/c2ccc(O)c(O)c2)C1OC1OC(C)C(O)C(O)C1O +499309,CC(=O)OC1C(OCCc2ccc(O)c(O)c2)OC(COC2OC(C)C(O)C(O)C2O)C(OC(=O)/C=C/c2ccc(O)c(O)c2)C1OC1OC(C)C(O)C(O)C1O,847.24329,[M+Cl]-,15.0,val,CC(=O)OC1C(OCCc2ccc(O)c(O)c2)OC(COC2OC(C)C(O)C(O)C2O)C(OC(=O)/C=C/c2ccc(O)c(O)c2)C1OC1OC(C)C(O)C(O)C1O +499310,CC(=O)OC1C(OCCc2ccc(O)c(O)c2)OC(COC2OC(C)C(O)C(O)C2O)C(OC(=O)/C=C/c2ccc(O)c(O)c2)C1OC1OC(C)C(O)C(O)C1O,847.24329,[M+Cl]-,20.0,val,CC(=O)OC1C(OCCc2ccc(O)c(O)c2)OC(COC2OC(C)C(O)C(O)C2O)C(OC(=O)/C=C/c2ccc(O)c(O)c2)C1OC1OC(C)C(O)C(O)C1O +499311,CC(=O)OC1C(OCCc2ccc(O)c(O)c2)OC(COC2OC(C)C(O)C(O)C2O)C(OC(=O)/C=C/c2ccc(O)c(O)c2)C1OC1OC(C)C(O)C(O)C1O,847.24329,[M+Cl]-,60.0,val,CC(=O)OC1C(OCCc2ccc(O)c(O)c2)OC(COC2OC(C)C(O)C(O)C2O)C(OC(=O)/C=C/c2ccc(O)c(O)c2)C1OC1OC(C)C(O)C(O)C1O +499312,CC(=O)OC1C(OCCc2ccc(O)c(O)c2)OC(COC2OC(C)C(O)C(O)C2O)C(OC(=O)/C=C/c2ccc(O)c(O)c2)C1OC1OC(C)C(O)C(O)C1O,847.24329,[M+Cl]-,15.0,val,CC(=O)OC1C(OCCc2ccc(O)c(O)c2)OC(COC2OC(C)C(O)C(O)C2O)C(OC(=O)/C=C/c2ccc(O)c(O)c2)C1OC1OC(C)C(O)C(O)C1O +499313,CC(=O)OC1C(OCCc2ccc(O)c(O)c2)OC(COC2OC(C)C(O)C(O)C2O)C(OC(=O)/C=C/c2ccc(O)c(O)c2)C1OC1OC(C)C(O)C(O)C1O,813.28117,[M+H]+,20.0,val,CC(=O)OC1C(OCCc2ccc(O)c(O)c2)OC(COC2OC(C)C(O)C(O)C2O)C(OC(=O)/C=C/c2ccc(O)c(O)c2)C1OC1OC(C)C(O)C(O)C1O +499314,CC(=O)OC1C(OCCc2ccc(O)c(O)c2)OC(COC2OC(C)C(O)C(O)C2O)C(OC(=O)/C=C/c2ccc(O)c(O)c2)C1OC1OC(C)C(O)C(O)C1O,813.28117,[M+H]+,20.0,val,CC(=O)OC1C(OCCc2ccc(O)c(O)c2)OC(COC2OC(C)C(O)C(O)C2O)C(OC(=O)/C=C/c2ccc(O)c(O)c2)C1OC1OC(C)C(O)C(O)C1O +499315,CC(=O)OC1C(OCCc2ccc(O)c(O)c2)OC(COC2OC(C)C(O)C(O)C2O)C(OC(=O)/C=C/c2ccc(O)c(O)c2)C1OC1OC(C)C(O)C(O)C1O,813.28117,[M+H]+,60.0,val,CC(=O)OC1C(OCCc2ccc(O)c(O)c2)OC(COC2OC(C)C(O)C(O)C2O)C(OC(=O)/C=C/c2ccc(O)c(O)c2)C1OC1OC(C)C(O)C(O)C1O +499316,CC(=O)OC1C(OCCc2ccc(O)c(O)c2)OC(COC2OC(C)C(O)C(O)C2O)C(OC(=O)/C=C/c2ccc(O)c(O)c2)C1OC1OC(C)C(O)C(O)C1O,813.28117,[M+H]+,15.0,val,CC(=O)OC1C(OCCc2ccc(O)c(O)c2)OC(COC2OC(C)C(O)C(O)C2O)C(OC(=O)/C=C/c2ccc(O)c(O)c2)C1OC1OC(C)C(O)C(O)C1O +499317,CC(=O)OC1C(OCCc2ccc(O)c(O)c2)OC(COC2OC(C)C(O)C(O)C2O)C(OC(=O)/C=C/c2ccc(O)c(O)c2)C1OC1OC(C)C(O)C(O)C1O,813.28117,[M+H]+,20.0,val,CC(=O)OC1C(OCCc2ccc(O)c(O)c2)OC(COC2OC(C)C(O)C(O)C2O)C(OC(=O)/C=C/c2ccc(O)c(O)c2)C1OC1OC(C)C(O)C(O)C1O +499318,CC(=O)OC1C(OCCc2ccc(O)c(O)c2)OC(COC2OC(C)C(O)C(O)C2O)C(OC(=O)/C=C/c2ccc(O)c(O)c2)C1OC1OC(C)C(O)C(O)C1O,830.30772,[M+NH4]+,20.0,val,CC(=O)OC1C(OCCc2ccc(O)c(O)c2)OC(COC2OC(C)C(O)C(O)C2O)C(OC(=O)/C=C/c2ccc(O)c(O)c2)C1OC1OC(C)C(O)C(O)C1O +499319,CC(=O)OC1C(OCCc2ccc(O)c(O)c2)OC(COC2OC(C)C(O)C(O)C2O)C(OC(=O)/C=C/c2ccc(O)c(O)c2)C1OC1OC(C)C(O)C(O)C1O,830.30772,[M+NH4]+,20.0,val,CC(=O)OC1C(OCCc2ccc(O)c(O)c2)OC(COC2OC(C)C(O)C(O)C2O)C(OC(=O)/C=C/c2ccc(O)c(O)c2)C1OC1OC(C)C(O)C(O)C1O +499320,CC(=O)OC1C(OCCc2ccc(O)c(O)c2)OC(COC2OC(C)C(O)C(O)C2O)C(OC(=O)/C=C/c2ccc(O)c(O)c2)C1OC1OC(C)C(O)C(O)C1O,830.30772,[M+NH4]+,60.0,val,CC(=O)OC1C(OCCc2ccc(O)c(O)c2)OC(COC2OC(C)C(O)C(O)C2O)C(OC(=O)/C=C/c2ccc(O)c(O)c2)C1OC1OC(C)C(O)C(O)C1O +499321,CC(=O)OC1C(OCCc2ccc(O)c(O)c2)OC(COC2OC(C)C(O)C(O)C2O)C(OC(=O)/C=C/c2ccc(O)c(O)c2)C1OC1OC(C)C(O)C(O)C1O,830.30772,[M+NH4]+,15.0,val,CC(=O)OC1C(OCCc2ccc(O)c(O)c2)OC(COC2OC(C)C(O)C(O)C2O)C(OC(=O)/C=C/c2ccc(O)c(O)c2)C1OC1OC(C)C(O)C(O)C1O +499322,CC(=O)OC1C(OCCc2ccc(O)c(O)c2)OC(COC2OC(C)C(O)C(O)C2O)C(OC(=O)/C=C/c2ccc(O)c(O)c2)C1OC1OC(C)C(O)C(O)C1O,830.30772,[M+NH4]+,20.0,val,CC(=O)OC1C(OCCc2ccc(O)c(O)c2)OC(COC2OC(C)C(O)C(O)C2O)C(OC(=O)/C=C/c2ccc(O)c(O)c2)C1OC1OC(C)C(O)C(O)C1O +499323,C=CC[N+]1([C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@H](OC(C)=O)[C@@H](N6CCCCC6)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2OC(=O)CC)CCCCC1,597.46258,[M]+,20.0,val,C=CC[N+]1([C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@H](OC(C)=O)[C@@H](N6CCCCC6)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2OC(=O)CC)CCCCC1 +499324,C=CC[N+]1([C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@H](OC(C)=O)[C@@H](N6CCCCC6)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2OC(=O)CC)CCCCC1,597.46258,[M]+,20.0,val,C=CC[N+]1([C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@H](OC(C)=O)[C@@H](N6CCCCC6)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2OC(=O)CC)CCCCC1 +499325,C=CC[N+]1([C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@H](OC(C)=O)[C@@H](N6CCCCC6)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2OC(=O)CC)CCCCC1,597.46258,[M]+,60.0,val,C=CC[N+]1([C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@H](OC(C)=O)[C@@H](N6CCCCC6)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2OC(=O)CC)CCCCC1 +499326,C=CC[N+]1([C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@H](OC(C)=O)[C@@H](N6CCCCC6)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2OC(=O)CC)CCCCC1,597.46258,[M]+,20.0,val,C=CC[N+]1([C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@H](OC(C)=O)[C@@H](N6CCCCC6)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2OC(=O)CC)CCCCC1 +499327,C=CC[N+]1([C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@H](OC(C)=O)[C@@H](N6CCCCC6)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2OC(=O)CC)CCCCC1,597.46258,[M]+,45.0,val,C=CC[N+]1([C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@H](OC(C)=O)[C@@H](N6CCCCC6)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2OC(=O)CC)CCCCC1 +499328,C=CC[N+]1([C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@H](OC(C)=O)[C@@H](N6CCCCC6)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2OC(=O)CC)CCCCC1,597.46258,[M]+,60.0,val,C=CC[N+]1([C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@H](OC(C)=O)[C@@H](N6CCCCC6)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2OC(=O)CC)CCCCC1 +499329,C=CC[N+]1([C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@H](OC(C)=O)[C@@H](N6CCCCC6)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2OC(=O)CC)CCCCC1,597.46258,[M]+,20.0,val,C=CC[N+]1([C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@H](OC(C)=O)[C@@H](N6CCCCC6)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2OC(=O)CC)CCCCC1 +499330,C=CC[N+]1([C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@H](OC(C)=O)[C@@H](N6CCCCC6)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2OC(=O)CC)CCCCC1,597.46258,[M]+,45.0,val,C=CC[N+]1([C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@H](OC(C)=O)[C@@H](N6CCCCC6)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2OC(=O)CC)CCCCC1 +499331,C=CC[N+]1([C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@H](OC(C)=O)[C@@H](N6CCCCC6)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2OC(=O)CC)CCCCC1,597.46258,[M]+,20.0,val,C=CC[N+]1([C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@H](OC(C)=O)[C@@H](N6CCCCC6)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2OC(=O)CC)CCCCC1 +499332,C=CC[N+]1([C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@H](OC(C)=O)[C@@H](N6CCCCC6)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2OC(=O)CC)CCCCC1,597.46258,[M]+,20.0,val,C=CC[N+]1([C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@H](OC(C)=O)[C@@H](N6CCCCC6)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2OC(=O)CC)CCCCC1 +499333,C=CC[N+]1([C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@H](OC(C)=O)[C@@H](N6CCCCC6)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2OC(=O)CC)CCCCC1,597.46258,[M]+,60.0,val,C=CC[N+]1([C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@H](OC(C)=O)[C@@H](N6CCCCC6)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2OC(=O)CC)CCCCC1 +499334,C=CC[N+]1([C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@H](OC(C)=O)[C@@H](N6CCCCC6)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2OC(=O)CC)CCCCC1,597.46258,[M]+,20.0,val,C=CC[N+]1([C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@H](OC(C)=O)[C@@H](N6CCCCC6)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2OC(=O)CC)CCCCC1 +499335,C=CC[N+]1([C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@H](OC(C)=O)[C@@H](N6CCCCC6)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2OC(=O)CC)CCCCC1,597.46258,[M]+,45.0,val,C=CC[N+]1([C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@H](OC(C)=O)[C@@H](N6CCCCC6)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2OC(=O)CC)CCCCC1 +499336,Cc1c(C)c2c(s1)-n1c(C)nnc1[C@H](CC(=O)NCCCCNC(=O)COc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)N=C2c1ccc(Cl)cc1,783.21217,[M-H]-,20.0,val,Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCNC(=O)COc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)c1nnc(C)n1-2 +499337,Cc1c(C)c2c(s1)-n1c(C)nnc1[C@H](CC(=O)NCCCCNC(=O)COc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)N=C2c1ccc(Cl)cc1,783.21217,[M-H]-,20.0,val,Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCNC(=O)COc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)c1nnc(C)n1-2 +499338,Cc1c(C)c2c(s1)-n1c(C)nnc1[C@H](CC(=O)NCCCCNC(=O)COc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)N=C2c1ccc(Cl)cc1,783.21217,[M-H]-,60.0,val,Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCNC(=O)COc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)c1nnc(C)n1-2 +499339,Cc1c(C)c2c(s1)-n1c(C)nnc1[C@H](CC(=O)NCCCCNC(=O)COc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)N=C2c1ccc(Cl)cc1,783.21217,[M-H]-,30.0,val,Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCNC(=O)COc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)c1nnc(C)n1-2 +499340,Cc1c(C)c2c(s1)-n1c(C)nnc1[C@H](CC(=O)NCCCCNC(=O)COc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)N=C2c1ccc(Cl)cc1,783.21217,[M-H]-,20.0,val,Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCNC(=O)COc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)c1nnc(C)n1-2 +499341,Cc1c(C)c2c(s1)-n1c(C)nnc1[C@H](CC(=O)NCCCCNC(=O)COc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)N=C2c1ccc(Cl)cc1,783.21217,[M-H]-,60.0,val,Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCNC(=O)COc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)c1nnc(C)n1-2 +499342,Cc1c(C)c2c(s1)-n1c(C)nnc1[C@H](CC(=O)NCCCCNC(=O)COc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)N=C2c1ccc(Cl)cc1,783.21217,[M-H]-,30.0,val,Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCNC(=O)COc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)c1nnc(C)n1-2 +499343,Cc1c(C)c2c(s1)-n1c(C)nnc1[C@H](CC(=O)NCCCCNC(=O)COc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)N=C2c1ccc(Cl)cc1,783.21217,[M-H]-,20.0,val,Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCNC(=O)COc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)c1nnc(C)n1-2 +499344,Cc1c(C)c2c(s1)-n1c(C)nnc1[C@H](CC(=O)NCCCCNC(=O)COc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)N=C2c1ccc(Cl)cc1,819.18884,[M+Cl]-,20.0,val,Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCNC(=O)COc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)c1nnc(C)n1-2 +499345,Cc1c(C)c2c(s1)-n1c(C)nnc1[C@H](CC(=O)NCCCCNC(=O)COc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)N=C2c1ccc(Cl)cc1,819.18884,[M+Cl]-,20.0,val,Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCNC(=O)COc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)c1nnc(C)n1-2 +499346,Cc1c(C)c2c(s1)-n1c(C)nnc1[C@H](CC(=O)NCCCCNC(=O)COc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)N=C2c1ccc(Cl)cc1,819.18884,[M+Cl]-,60.0,val,Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCNC(=O)COc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)c1nnc(C)n1-2 +499347,Cc1c(C)c2c(s1)-n1c(C)nnc1[C@H](CC(=O)NCCCCNC(=O)COc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)N=C2c1ccc(Cl)cc1,819.18884,[M+Cl]-,15.0,val,Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCNC(=O)COc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)c1nnc(C)n1-2 +499348,Cc1c(C)c2c(s1)-n1c(C)nnc1[C@H](CC(=O)NCCCCNC(=O)COc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)N=C2c1ccc(Cl)cc1,819.18884,[M+Cl]-,20.0,val,Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCNC(=O)COc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)c1nnc(C)n1-2 +499349,Cc1c(C)c2c(s1)-n1c(C)nnc1[C@H](CC(=O)NCCCCNC(=O)COc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)N=C2c1ccc(Cl)cc1,785.22672,[M+H]+,20.0,val,Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCNC(=O)COc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)c1nnc(C)n1-2 +499350,Cc1c(C)c2c(s1)-n1c(C)nnc1[C@H](CC(=O)NCCCCNC(=O)COc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)N=C2c1ccc(Cl)cc1,785.22672,[M+H]+,20.0,val,Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCNC(=O)COc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)c1nnc(C)n1-2 +499351,Cc1c(C)c2c(s1)-n1c(C)nnc1[C@H](CC(=O)NCCCCNC(=O)COc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)N=C2c1ccc(Cl)cc1,785.22672,[M+H]+,60.0,val,Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCNC(=O)COc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)c1nnc(C)n1-2 +499352,Cc1c(C)c2c(s1)-n1c(C)nnc1[C@H](CC(=O)NCCCCNC(=O)COc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)N=C2c1ccc(Cl)cc1,785.22672,[M+H]+,20.0,val,Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCNC(=O)COc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)c1nnc(C)n1-2 +499353,Cc1c(C)c2c(s1)-n1c(C)nnc1[C@H](CC(=O)NCCCCNC(=O)COc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)N=C2c1ccc(Cl)cc1,785.22672,[M+H]+,45.0,val,Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCNC(=O)COc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)c1nnc(C)n1-2 +499354,Cc1c(C)c2c(s1)-n1c(C)nnc1[C@H](CC(=O)NCCCCNC(=O)COc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)N=C2c1ccc(Cl)cc1,785.22672,[M+H]+,60.0,val,Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCNC(=O)COc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)c1nnc(C)n1-2 +499355,Cc1c(C)c2c(s1)-n1c(C)nnc1[C@H](CC(=O)NCCCCNC(=O)COc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)N=C2c1ccc(Cl)cc1,785.22672,[M+H]+,20.0,val,Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCNC(=O)COc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)c1nnc(C)n1-2 +499356,Cc1c(C)c2c(s1)-n1c(C)nnc1[C@H](CC(=O)NCCCCNC(=O)COc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)N=C2c1ccc(Cl)cc1,785.22672,[M+H]+,45.0,val,Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCNC(=O)COc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)c1nnc(C)n1-2 +499357,O=C(OCC1OC(Oc2c(COC(=O)C3(O)C(O)CCC(=O)C3OC(=O)C3C=CCC3)cc(O)cc2)C(OC(=O)C2C=CCC2)C(O)C1O)C1C=CCC1,801.26114,[M+FA]-,20.0,val,O=C(OCC1OC(Oc2ccc(O)cc2COC(=O)C2(O)C(O)CCC(=O)C2OC(=O)C2C=CCC2)C(OC(=O)C2C=CCC2)C(O)C1O)C1C=CCC1 +499358,O=C(OCC1OC(Oc2c(COC(=O)C3(O)C(O)CCC(=O)C3OC(=O)C3C=CCC3)cc(O)cc2)C(OC(=O)C2C=CCC2)C(O)C1O)C1C=CCC1,801.26114,[M+FA]-,20.0,val,O=C(OCC1OC(Oc2ccc(O)cc2COC(=O)C2(O)C(O)CCC(=O)C2OC(=O)C2C=CCC2)C(OC(=O)C2C=CCC2)C(O)C1O)C1C=CCC1 +499359,O=C(OCC1OC(Oc2c(COC(=O)C3(O)C(O)CCC(=O)C3OC(=O)C3C=CCC3)cc(O)cc2)C(OC(=O)C2C=CCC2)C(O)C1O)C1C=CCC1,801.26114,[M+FA]-,60.0,val,O=C(OCC1OC(Oc2ccc(O)cc2COC(=O)C2(O)C(O)CCC(=O)C2OC(=O)C2C=CCC2)C(OC(=O)C2C=CCC2)C(O)C1O)C1C=CCC1 +499360,O=C(OCC1OC(Oc2c(COC(=O)C3(O)C(O)CCC(=O)C3OC(=O)C3C=CCC3)cc(O)cc2)C(OC(=O)C2C=CCC2)C(O)C1O)C1C=CCC1,801.26114,[M+FA]-,15.0,val,O=C(OCC1OC(Oc2ccc(O)cc2COC(=O)C2(O)C(O)CCC(=O)C2OC(=O)C2C=CCC2)C(OC(=O)C2C=CCC2)C(O)C1O)C1C=CCC1 +499361,O=C(OCC1OC(Oc2c(COC(=O)C3(O)C(O)CCC(=O)C3OC(=O)C3C=CCC3)cc(O)cc2)C(OC(=O)C2C=CCC2)C(O)C1O)C1C=CCC1,801.26114,[M+FA]-,20.0,val,O=C(OCC1OC(Oc2ccc(O)cc2COC(=O)C2(O)C(O)CCC(=O)C2OC(=O)C2C=CCC2)C(OC(=O)C2C=CCC2)C(O)C1O)C1C=CCC1 +499362,O=C(OCC1OC(Oc2c(COC(=O)C3(O)C(O)CCC(=O)C3OC(=O)C3C=CCC3)cc(O)cc2)C(OC(=O)C2C=CCC2)C(O)C1O)C1C=CCC1,757.27021,[M+H]+,20.0,val,O=C(OCC1OC(Oc2ccc(O)cc2COC(=O)C2(O)C(O)CCC(=O)C2OC(=O)C2C=CCC2)C(OC(=O)C2C=CCC2)C(O)C1O)C1C=CCC1 +499363,O=C(OCC1OC(Oc2c(COC(=O)C3(O)C(O)CCC(=O)C3OC(=O)C3C=CCC3)cc(O)cc2)C(OC(=O)C2C=CCC2)C(O)C1O)C1C=CCC1,757.27021,[M+H]+,60.0,val,O=C(OCC1OC(Oc2ccc(O)cc2COC(=O)C2(O)C(O)CCC(=O)C2OC(=O)C2C=CCC2)C(OC(=O)C2C=CCC2)C(O)C1O)C1C=CCC1 +499364,O=C(OCC1OC(Oc2c(COC(=O)C3(O)C(O)CCC(=O)C3OC(=O)C3C=CCC3)cc(O)cc2)C(OC(=O)C2C=CCC2)C(O)C1O)C1C=CCC1,757.27021,[M+H]+,20.0,val,O=C(OCC1OC(Oc2ccc(O)cc2COC(=O)C2(O)C(O)CCC(=O)C2OC(=O)C2C=CCC2)C(OC(=O)C2C=CCC2)C(O)C1O)C1C=CCC1 +499365,O=C(OCC1OC(Oc2c(COC(=O)C3(O)C(O)CCC(=O)C3OC(=O)C3C=CCC3)cc(O)cc2)C(OC(=O)C2C=CCC2)C(O)C1O)C1C=CCC1,757.27021,[M+H]+,20.0,val,O=C(OCC1OC(Oc2ccc(O)cc2COC(=O)C2(O)C(O)CCC(=O)C2OC(=O)C2C=CCC2)C(OC(=O)C2C=CCC2)C(O)C1O)C1C=CCC1 +499366,O=C(OCC1OC(Oc2c(COC(=O)C3(O)C(O)CCC(=O)C3OC(=O)C3C=CCC3)cc(O)cc2)C(OC(=O)C2C=CCC2)C(O)C1O)C1C=CCC1,774.29676,[M+NH4]+,20.0,val,O=C(OCC1OC(Oc2ccc(O)cc2COC(=O)C2(O)C(O)CCC(=O)C2OC(=O)C2C=CCC2)C(OC(=O)C2C=CCC2)C(O)C1O)C1C=CCC1 +499367,O=C(OCC1OC(Oc2c(COC(=O)C3(O)C(O)CCC(=O)C3OC(=O)C3C=CCC3)cc(O)cc2)C(OC(=O)C2C=CCC2)C(O)C1O)C1C=CCC1,774.29676,[M+NH4]+,20.0,val,O=C(OCC1OC(Oc2ccc(O)cc2COC(=O)C2(O)C(O)CCC(=O)C2OC(=O)C2C=CCC2)C(OC(=O)C2C=CCC2)C(O)C1O)C1C=CCC1 +499368,O=C(OCC1OC(Oc2c(COC(=O)C3(O)C(O)CCC(=O)C3OC(=O)C3C=CCC3)cc(O)cc2)C(OC(=O)C2C=CCC2)C(O)C1O)C1C=CCC1,774.29676,[M+NH4]+,60.0,val,O=C(OCC1OC(Oc2ccc(O)cc2COC(=O)C2(O)C(O)CCC(=O)C2OC(=O)C2C=CCC2)C(OC(=O)C2C=CCC2)C(O)C1O)C1C=CCC1 +499369,O=C(OCC1OC(Oc2c(COC(=O)C3(O)C(O)CCC(=O)C3OC(=O)C3C=CCC3)cc(O)cc2)C(OC(=O)C2C=CCC2)C(O)C1O)C1C=CCC1,774.29676,[M+NH4]+,15.0,val,O=C(OCC1OC(Oc2ccc(O)cc2COC(=O)C2(O)C(O)CCC(=O)C2OC(=O)C2C=CCC2)C(OC(=O)C2C=CCC2)C(O)C1O)C1C=CCC1 +499370,O=C(OCC1OC(Oc2c(COC(=O)C3(O)C(O)CCC(=O)C3OC(=O)C3C=CCC3)cc(O)cc2)C(OC(=O)C2C=CCC2)C(O)C1O)C1C=CCC1,774.29676,[M+NH4]+,20.0,val,O=C(OCC1OC(Oc2ccc(O)cc2COC(=O)C2(O)C(O)CCC(=O)C2OC(=O)C2C=CCC2)C(OC(=O)C2C=CCC2)C(O)C1O)C1C=CCC1 +499371,CCOc1c(C2=N[C@@](C)(c3ccc(Cl)cc3)[C@@](C)(c3ccc(Cl)cc3)N2C(=O)N2CCN(CCCS(C)(=O)=O)CC2)ccc(C(C)(C)C)c1,727.28461,[M+H]+,20.0,val,CCOc1cc(C(C)(C)C)ccc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)N1CCN(CCCS(C)(=O)=O)CC1 +499372,CCOc1c(C2=N[C@@](C)(c3ccc(Cl)cc3)[C@@](C)(c3ccc(Cl)cc3)N2C(=O)N2CCN(CCCS(C)(=O)=O)CC2)ccc(C(C)(C)C)c1,727.28461,[M+H]+,20.0,val,CCOc1cc(C(C)(C)C)ccc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)N1CCN(CCCS(C)(=O)=O)CC1 +499373,CCOc1c(C2=N[C@@](C)(c3ccc(Cl)cc3)[C@@](C)(c3ccc(Cl)cc3)N2C(=O)N2CCN(CCCS(C)(=O)=O)CC2)ccc(C(C)(C)C)c1,727.28461,[M+H]+,60.0,val,CCOc1cc(C(C)(C)C)ccc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)N1CCN(CCCS(C)(=O)=O)CC1 +499374,CCOc1c(C2=N[C@@](C)(c3ccc(Cl)cc3)[C@@](C)(c3ccc(Cl)cc3)N2C(=O)N2CCN(CCCS(C)(=O)=O)CC2)ccc(C(C)(C)C)c1,727.28461,[M+H]+,20.0,val,CCOc1cc(C(C)(C)C)ccc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)N1CCN(CCCS(C)(=O)=O)CC1 +499375,CCOc1c(C2=N[C@@](C)(c3ccc(Cl)cc3)[C@@](C)(c3ccc(Cl)cc3)N2C(=O)N2CCN(CCCS(C)(=O)=O)CC2)ccc(C(C)(C)C)c1,727.28461,[M+H]+,45.0,val,CCOc1cc(C(C)(C)C)ccc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)N1CCN(CCCS(C)(=O)=O)CC1 +499376,CC(O)(CC(=O)NCC(=O)O)CC(=O)OC1C(O)CC2(C)C3=C(CCC2C1(C)C)C1(C)CCC(C(CO)CCC(O)C(C)(C)O)C1(C)C(O)C3,708.43284,[M-H]-,20.0,val,CC(O)(CC(=O)NCC(=O)O)CC(=O)OC1C(O)CC2(C)C3=C(CCC2C1(C)C)C1(C)CCC(C(CO)CCC(O)C(C)(C)O)C1(C)C(O)C3 +499377,CC(O)(CC(=O)NCC(=O)O)CC(=O)OC1C(O)CC2(C)C3=C(CCC2C1(C)C)C1(C)CCC(C(CO)CCC(O)C(C)(C)O)C1(C)C(O)C3,708.43284,[M-H]-,20.0,val,CC(O)(CC(=O)NCC(=O)O)CC(=O)OC1C(O)CC2(C)C3=C(CCC2C1(C)C)C1(C)CCC(C(CO)CCC(O)C(C)(C)O)C1(C)C(O)C3 +499378,CC(O)(CC(=O)NCC(=O)O)CC(=O)OC1C(O)CC2(C)C3=C(CCC2C1(C)C)C1(C)CCC(C(CO)CCC(O)C(C)(C)O)C1(C)C(O)C3,708.43284,[M-H]-,60.0,val,CC(O)(CC(=O)NCC(=O)O)CC(=O)OC1C(O)CC2(C)C3=C(CCC2C1(C)C)C1(C)CCC(C(CO)CCC(O)C(C)(C)O)C1(C)C(O)C3 +499379,CC(O)(CC(=O)NCC(=O)O)CC(=O)OC1C(O)CC2(C)C3=C(CCC2C1(C)C)C1(C)CCC(C(CO)CCC(O)C(C)(C)O)C1(C)C(O)C3,708.43284,[M-H]-,30.0,val,CC(O)(CC(=O)NCC(=O)O)CC(=O)OC1C(O)CC2(C)C3=C(CCC2C1(C)C)C1(C)CCC(C(CO)CCC(O)C(C)(C)O)C1(C)C(O)C3 +499380,CC(O)(CC(=O)NCC(=O)O)CC(=O)OC1C(O)CC2(C)C3=C(CCC2C1(C)C)C1(C)CCC(C(CO)CCC(O)C(C)(C)O)C1(C)C(O)C3,708.43284,[M-H]-,20.0,val,CC(O)(CC(=O)NCC(=O)O)CC(=O)OC1C(O)CC2(C)C3=C(CCC2C1(C)C)C1(C)CCC(C(CO)CCC(O)C(C)(C)O)C1(C)C(O)C3 +499381,CC(O)(CC(=O)NCC(=O)O)CC(=O)OC1C(O)CC2(C)C3=C(CCC2C1(C)C)C1(C)CCC(C(CO)CCC(O)C(C)(C)O)C1(C)C(O)C3,708.43284,[M-H]-,60.0,val,CC(O)(CC(=O)NCC(=O)O)CC(=O)OC1C(O)CC2(C)C3=C(CCC2C1(C)C)C1(C)CCC(C(CO)CCC(O)C(C)(C)O)C1(C)C(O)C3 +499382,CC(O)(CC(=O)NCC(=O)O)CC(=O)OC1C(O)CC2(C)C3=C(CCC2C1(C)C)C1(C)CCC(C(CO)CCC(O)C(C)(C)O)C1(C)C(O)C3,708.43284,[M-H]-,30.0,val,CC(O)(CC(=O)NCC(=O)O)CC(=O)OC1C(O)CC2(C)C3=C(CCC2C1(C)C)C1(C)CCC(C(CO)CCC(O)C(C)(C)O)C1(C)C(O)C3 +499383,CC(O)(CC(=O)NCC(=O)O)CC(=O)OC1C(O)CC2(C)C3=C(CCC2C1(C)C)C1(C)CCC(C(CO)CCC(O)C(C)(C)O)C1(C)C(O)C3,708.43284,[M-H]-,20.0,val,CC(O)(CC(=O)NCC(=O)O)CC(=O)OC1C(O)CC2(C)C3=C(CCC2C1(C)C)C1(C)CCC(C(CO)CCC(O)C(C)(C)O)C1(C)C(O)C3 +499384,CC(O)(CC(=O)NCC(=O)O)CC(=O)OC1C(O)CC2(C)C3=C(CCC2C1(C)C)C1(C)CCC(C(CO)CCC(O)C(C)(C)O)C1(C)C(O)C3,710.44739,[M+H]+,20.0,val,CC(O)(CC(=O)NCC(=O)O)CC(=O)OC1C(O)CC2(C)C3=C(CCC2C1(C)C)C1(C)CCC(C(CO)CCC(O)C(C)(C)O)C1(C)C(O)C3 +499385,CC(O)(CC(=O)NCC(=O)O)CC(=O)OC1C(O)CC2(C)C3=C(CCC2C1(C)C)C1(C)CCC(C(CO)CCC(O)C(C)(C)O)C1(C)C(O)C3,710.44739,[M+H]+,20.0,val,CC(O)(CC(=O)NCC(=O)O)CC(=O)OC1C(O)CC2(C)C3=C(CCC2C1(C)C)C1(C)CCC(C(CO)CCC(O)C(C)(C)O)C1(C)C(O)C3 +499386,CC(O)(CC(=O)NCC(=O)O)CC(=O)OC1C(O)CC2(C)C3=C(CCC2C1(C)C)C1(C)CCC(C(CO)CCC(O)C(C)(C)O)C1(C)C(O)C3,710.44739,[M+H]+,60.0,val,CC(O)(CC(=O)NCC(=O)O)CC(=O)OC1C(O)CC2(C)C3=C(CCC2C1(C)C)C1(C)CCC(C(CO)CCC(O)C(C)(C)O)C1(C)C(O)C3 +499387,CC(O)(CC(=O)NCC(=O)O)CC(=O)OC1C(O)CC2(C)C3=C(CCC2C1(C)C)C1(C)CCC(C(CO)CCC(O)C(C)(C)O)C1(C)C(O)C3,710.44739,[M+H]+,15.0,val,CC(O)(CC(=O)NCC(=O)O)CC(=O)OC1C(O)CC2(C)C3=C(CCC2C1(C)C)C1(C)CCC(C(CO)CCC(O)C(C)(C)O)C1(C)C(O)C3 +499388,CC(O)(CC(=O)NCC(=O)O)CC(=O)OC1C(O)CC2(C)C3=C(CCC2C1(C)C)C1(C)CCC(C(CO)CCC(O)C(C)(C)O)C1(C)C(O)C3,710.44739,[M+H]+,20.0,val,CC(O)(CC(=O)NCC(=O)O)CC(=O)OC1C(O)CC2(C)C3=C(CCC2C1(C)C)C1(C)CCC(C(CO)CCC(O)C(C)(C)O)C1(C)C(O)C3 +499389,CC(O)(CC(=O)NCC(=O)O)CC(=O)OC1C(O)CC2(C)C3=C(CCC2C1(C)C)C1(C)CCC(C(CO)CCC(O)C(C)(C)O)C1(C)C(O)C3,710.44739,[M+H]+,60.0,val,CC(O)(CC(=O)NCC(=O)O)CC(=O)OC1C(O)CC2(C)C3=C(CCC2C1(C)C)C1(C)CCC(C(CO)CCC(O)C(C)(C)O)C1(C)C(O)C3 +499390,CC(O)(CC(=O)NCC(=O)O)CC(=O)OC1C(O)CC2(C)C3=C(CCC2C1(C)C)C1(C)CCC(C(CO)CCC(O)C(C)(C)O)C1(C)C(O)C3,710.44739,[M+H]+,15.0,val,CC(O)(CC(=O)NCC(=O)O)CC(=O)OC1C(O)CC2(C)C3=C(CCC2C1(C)C)C1(C)CCC(C(CO)CCC(O)C(C)(C)O)C1(C)C(O)C3 +499391,CC(O)(CC(=O)NCC(=O)O)CC(=O)OC1C(O)CC2(C)C3=C(CCC2C1(C)C)C1(C)CCC(C(CO)CCC(O)C(C)(C)O)C1(C)C(O)C3,710.44739,[M+H]+,20.0,val,CC(O)(CC(=O)NCC(=O)O)CC(=O)OC1C(O)CC2(C)C3=C(CCC2C1(C)C)C1(C)CCC(C(CO)CCC(O)C(C)(C)O)C1(C)C(O)C3 +499392,CC(O)(CC(=O)NCC(=O)O)CC(=O)OC1C(O)CC2(C)C3=C(CCC2C1(C)C)C1(C)CCC(C(CO)CCC(O)C(C)(C)O)C1(C)C(O)C3,727.47393,[M+NH4]+,30.0,val,CC(O)(CC(=O)NCC(=O)O)CC(=O)OC1C(O)CC2(C)C3=C(CCC2C1(C)C)C1(C)CCC(C(CO)CCC(O)C(C)(C)O)C1(C)C(O)C3 +499393,CC(O)(CC(=O)NCC(=O)O)CC(=O)OC1C(O)CC2(C)C3=C(CCC2C1(C)C)C1(C)CCC(C(CO)CCC(O)C(C)(C)O)C1(C)C(O)C3,727.47393,[M+NH4]+,30.0,val,CC(O)(CC(=O)NCC(=O)O)CC(=O)OC1C(O)CC2(C)C3=C(CCC2C1(C)C)C1(C)CCC(C(CO)CCC(O)C(C)(C)O)C1(C)C(O)C3 +499394,CC(O)(CC(=O)NCC(=O)O)CC(=O)OC1C(O)CC2(C)C3=C(CCC2C1(C)C)C1(C)CCC(C(CO)CCC(O)C(C)(C)O)C1(C)C(O)C3,727.47393,[M+NH4]+,60.0,val,CC(O)(CC(=O)NCC(=O)O)CC(=O)OC1C(O)CC2(C)C3=C(CCC2C1(C)C)C1(C)CCC(C(CO)CCC(O)C(C)(C)O)C1(C)C(O)C3 +499395,CC(O)(CC(=O)NCC(=O)O)CC(=O)OC1C(O)CC2(C)C3=C(CCC2C1(C)C)C1(C)CCC(C(CO)CCC(O)C(C)(C)O)C1(C)C(O)C3,727.47393,[M+NH4]+,20.0,val,CC(O)(CC(=O)NCC(=O)O)CC(=O)OC1C(O)CC2(C)C3=C(CCC2C1(C)C)C1(C)CCC(C(CO)CCC(O)C(C)(C)O)C1(C)C(O)C3 +499396,CC(O)(CC(=O)NCC(=O)O)CC(=O)OC1C(O)CC2(C)C3=C(CCC2C1(C)C)C1(C)CCC(C(CO)CCC(O)C(C)(C)O)C1(C)C(O)C3,727.47393,[M+NH4]+,30.0,val,CC(O)(CC(=O)NCC(=O)O)CC(=O)OC1C(O)CC2(C)C3=C(CCC2C1(C)C)C1(C)CCC(C(CO)CCC(O)C(C)(C)O)C1(C)C(O)C3 +499397,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)/C(=N\OC)[C@H](C)[C@@H](O)[C@]1(C)O,763.49507,[M+H]+,20.0,val,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)/C(=N\OC)[C@H](C)[C@@H](O)[C@]1(C)O +499398,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)/C(=N\OC)[C@H](C)[C@@H](O)[C@]1(C)O,763.49507,[M+H]+,20.0,val,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)/C(=N\OC)[C@H](C)[C@@H](O)[C@]1(C)O +499399,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)/C(=N\OC)[C@H](C)[C@@H](O)[C@]1(C)O,763.49507,[M+H]+,60.0,val,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)/C(=N\OC)[C@H](C)[C@@H](O)[C@]1(C)O +499400,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)/C(=N\OC)[C@H](C)[C@@H](O)[C@]1(C)O,763.49507,[M+H]+,30.0,val,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)/C(=N\OC)[C@H](C)[C@@H](O)[C@]1(C)O +499401,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)/C(=N\OC)[C@H](C)[C@@H](O)[C@]1(C)O,763.49507,[M+H]+,20.0,val,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)/C(=N\OC)[C@H](C)[C@@H](O)[C@]1(C)O +499402,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)/C(=N\OC)[C@H](C)[C@@H](O)[C@]1(C)O,763.49507,[M+H]+,60.0,val,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)/C(=N\OC)[C@H](C)[C@@H](O)[C@]1(C)O +499403,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)/C(=N\OC)[C@H](C)[C@@H](O)[C@]1(C)O,763.49507,[M+H]+,20.0,val,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)/C(=N\OC)[C@H](C)[C@@H](O)[C@]1(C)O +499404,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O,793.50673,[M+FA]-,20.0,val,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O +499405,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O,793.50673,[M+FA]-,20.0,val,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O +499406,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O,793.50673,[M+FA]-,15.0,val,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O +499407,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O,793.50673,[M+FA]-,20.0,val,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O +499408,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O,749.5158,[M+H]+,20.0,val,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O +499409,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O,749.5158,[M+H]+,20.0,val,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O +499410,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O,749.5158,[M+H]+,60.0,val,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O +499411,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O,749.5158,[M+H]+,30.0,val,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O +499412,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O,749.5158,[M+H]+,20.0,val,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O +499413,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O,793.50673,[M+FA]-,20.0,val,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O +499414,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O,793.50673,[M+FA]-,20.0,val,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O +499415,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O,793.50673,[M+FA]-,60.0,val,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O +499416,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O,793.50673,[M+FA]-,15.0,val,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O +499417,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O,793.50673,[M+FA]-,20.0,val,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O +499418,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O,793.50673,[M+FA]-,60.0,val,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O +499419,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O,793.50673,[M+FA]-,15.0,val,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O +499420,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O,793.50673,[M+FA]-,20.0,val,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O +499421,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O,749.5158,[M+H]+,20.0,val,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O +499422,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O,749.5158,[M+H]+,20.0,val,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O +499423,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O,749.5158,[M+H]+,60.0,val,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O +499424,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O,749.5158,[M+H]+,30.0,val,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O +499425,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O,749.5158,[M+H]+,20.0,val,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O +499426,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O,749.5158,[M+H]+,60.0,val,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O +499427,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O,749.5158,[M+H]+,30.0,val,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O +499428,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O,749.5158,[M+H]+,20.0,val,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O +499429,C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](OC(=O)/C=C/c2ccc(O)cc2)[C@H]1OC(=O)/C=C/c1ccc(O)cc1,723.17193,[M-H]-,20.0,val,C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](OC(=O)/C=C/c2ccc(O)cc2)[C@H]1OC(=O)/C=C/c1ccc(O)cc1 +499430,C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](OC(=O)/C=C/c2ccc(O)cc2)[C@H]1OC(=O)/C=C/c1ccc(O)cc1,723.17193,[M-H]-,20.0,val,C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](OC(=O)/C=C/c2ccc(O)cc2)[C@H]1OC(=O)/C=C/c1ccc(O)cc1 +499431,C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](OC(=O)/C=C/c2ccc(O)cc2)[C@H]1OC(=O)/C=C/c1ccc(O)cc1,723.17193,[M-H]-,60.0,val,C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](OC(=O)/C=C/c2ccc(O)cc2)[C@H]1OC(=O)/C=C/c1ccc(O)cc1 +499432,C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](OC(=O)/C=C/c2ccc(O)cc2)[C@H]1OC(=O)/C=C/c1ccc(O)cc1,723.17193,[M-H]-,30.0,val,C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](OC(=O)/C=C/c2ccc(O)cc2)[C@H]1OC(=O)/C=C/c1ccc(O)cc1 +499433,C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](OC(=O)/C=C/c2ccc(O)cc2)[C@H]1OC(=O)/C=C/c1ccc(O)cc1,723.17193,[M-H]-,20.0,val,C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](OC(=O)/C=C/c2ccc(O)cc2)[C@H]1OC(=O)/C=C/c1ccc(O)cc1 +499434,C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](OC(=O)/C=C/c2ccc(O)cc2)[C@H]1OC(=O)/C=C/c1ccc(O)cc1,723.17193,[M-H]-,60.0,val,C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](OC(=O)/C=C/c2ccc(O)cc2)[C@H]1OC(=O)/C=C/c1ccc(O)cc1 +499435,C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](OC(=O)/C=C/c2ccc(O)cc2)[C@H]1OC(=O)/C=C/c1ccc(O)cc1,723.17193,[M-H]-,30.0,val,C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](OC(=O)/C=C/c2ccc(O)cc2)[C@H]1OC(=O)/C=C/c1ccc(O)cc1 +499436,C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](OC(=O)/C=C/c2ccc(O)cc2)[C@H]1OC(=O)/C=C/c1ccc(O)cc1,723.17193,[M-H]-,20.0,val,C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](OC(=O)/C=C/c2ccc(O)cc2)[C@H]1OC(=O)/C=C/c1ccc(O)cc1 +499437,C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](OC(=O)/C=C/c2ccc(O)cc2)[C@H]1OC(=O)/C=C/c1ccc(O)cc1,769.17741,[M+FA]-,20.0,val,C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](OC(=O)/C=C/c2ccc(O)cc2)[C@H]1OC(=O)/C=C/c1ccc(O)cc1 +499438,C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](OC(=O)/C=C/c2ccc(O)cc2)[C@H]1OC(=O)/C=C/c1ccc(O)cc1,769.17741,[M+FA]-,20.0,val,C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](OC(=O)/C=C/c2ccc(O)cc2)[C@H]1OC(=O)/C=C/c1ccc(O)cc1 +499439,C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](OC(=O)/C=C/c2ccc(O)cc2)[C@H]1OC(=O)/C=C/c1ccc(O)cc1,769.17741,[M+FA]-,60.0,val,C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](OC(=O)/C=C/c2ccc(O)cc2)[C@H]1OC(=O)/C=C/c1ccc(O)cc1 +499440,C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](OC(=O)/C=C/c2ccc(O)cc2)[C@H]1OC(=O)/C=C/c1ccc(O)cc1,769.17741,[M+FA]-,15.0,val,C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](OC(=O)/C=C/c2ccc(O)cc2)[C@H]1OC(=O)/C=C/c1ccc(O)cc1 +499441,C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](OC(=O)/C=C/c2ccc(O)cc2)[C@H]1OC(=O)/C=C/c1ccc(O)cc1,769.17741,[M+FA]-,20.0,val,C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](OC(=O)/C=C/c2ccc(O)cc2)[C@H]1OC(=O)/C=C/c1ccc(O)cc1 +499442,C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](OC(=O)/C=C/c2ccc(O)cc2)[C@H]1OC(=O)/C=C/c1ccc(O)cc1,725.18648,[M+H]+,20.0,val,C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](OC(=O)/C=C/c2ccc(O)cc2)[C@H]1OC(=O)/C=C/c1ccc(O)cc1 +499443,C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](OC(=O)/C=C/c2ccc(O)cc2)[C@H]1OC(=O)/C=C/c1ccc(O)cc1,725.18648,[M+H]+,20.0,val,C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](OC(=O)/C=C/c2ccc(O)cc2)[C@H]1OC(=O)/C=C/c1ccc(O)cc1 +499444,C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](OC(=O)/C=C/c2ccc(O)cc2)[C@H]1OC(=O)/C=C/c1ccc(O)cc1,725.18648,[M+H]+,60.0,val,C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](OC(=O)/C=C/c2ccc(O)cc2)[C@H]1OC(=O)/C=C/c1ccc(O)cc1 +499445,C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](OC(=O)/C=C/c2ccc(O)cc2)[C@H]1OC(=O)/C=C/c1ccc(O)cc1,725.18648,[M+H]+,15.0,val,C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](OC(=O)/C=C/c2ccc(O)cc2)[C@H]1OC(=O)/C=C/c1ccc(O)cc1 +499446,C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](OC(=O)/C=C/c2ccc(O)cc2)[C@H]1OC(=O)/C=C/c1ccc(O)cc1,725.18648,[M+H]+,20.0,val,C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](OC(=O)/C=C/c2ccc(O)cc2)[C@H]1OC(=O)/C=C/c1ccc(O)cc1 +499447,C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](OC(=O)/C=C/c2ccc(O)cc2)[C@H]1OC(=O)/C=C/c1ccc(O)cc1,725.18648,[M+H]+,60.0,val,C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](OC(=O)/C=C/c2ccc(O)cc2)[C@H]1OC(=O)/C=C/c1ccc(O)cc1 +499448,C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](OC(=O)/C=C/c2ccc(O)cc2)[C@H]1OC(=O)/C=C/c1ccc(O)cc1,725.18648,[M+H]+,15.0,val,C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](OC(=O)/C=C/c2ccc(O)cc2)[C@H]1OC(=O)/C=C/c1ccc(O)cc1 +499449,C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](OC(=O)/C=C/c2ccc(O)cc2)[C@H]1OC(=O)/C=C/c1ccc(O)cc1,725.18648,[M+H]+,20.0,val,C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](OC(=O)/C=C/c2ccc(O)cc2)[C@H]1OC(=O)/C=C/c1ccc(O)cc1 +499450,Cc1c(-c2c(-c3ccc(F)o3)sc3ncnc(O[C@H](Cc4ccccc4OCc4ccnn4CC(F)(F)F)C(=O)O)c23)ccc(OCCN2CCN(C)CC2)c1Cl,827.20472,[M-H]-,20.0,val,Cc1c(-c2c(-c3ccc(F)o3)sc3ncnc(O[C@H](Cc4ccccc4OCc4ccnn4CC(F)(F)F)C(=O)O)c23)ccc(OCCN2CCN(C)CC2)c1Cl +499451,Cc1c(-c2c(-c3ccc(F)o3)sc3ncnc(O[C@H](Cc4ccccc4OCc4ccnn4CC(F)(F)F)C(=O)O)c23)ccc(OCCN2CCN(C)CC2)c1Cl,827.20472,[M-H]-,20.0,val,Cc1c(-c2c(-c3ccc(F)o3)sc3ncnc(O[C@H](Cc4ccccc4OCc4ccnn4CC(F)(F)F)C(=O)O)c23)ccc(OCCN2CCN(C)CC2)c1Cl +499452,Cc1c(-c2c(-c3ccc(F)o3)sc3ncnc(O[C@H](Cc4ccccc4OCc4ccnn4CC(F)(F)F)C(=O)O)c23)ccc(OCCN2CCN(C)CC2)c1Cl,827.20472,[M-H]-,60.0,val,Cc1c(-c2c(-c3ccc(F)o3)sc3ncnc(O[C@H](Cc4ccccc4OCc4ccnn4CC(F)(F)F)C(=O)O)c23)ccc(OCCN2CCN(C)CC2)c1Cl +499453,Cc1c(-c2c(-c3ccc(F)o3)sc3ncnc(O[C@H](Cc4ccccc4OCc4ccnn4CC(F)(F)F)C(=O)O)c23)ccc(OCCN2CCN(C)CC2)c1Cl,827.20472,[M-H]-,15.0,val,Cc1c(-c2c(-c3ccc(F)o3)sc3ncnc(O[C@H](Cc4ccccc4OCc4ccnn4CC(F)(F)F)C(=O)O)c23)ccc(OCCN2CCN(C)CC2)c1Cl +499454,Cc1c(-c2c(-c3ccc(F)o3)sc3ncnc(O[C@H](Cc4ccccc4OCc4ccnn4CC(F)(F)F)C(=O)O)c23)ccc(OCCN2CCN(C)CC2)c1Cl,827.20472,[M-H]-,20.0,val,Cc1c(-c2c(-c3ccc(F)o3)sc3ncnc(O[C@H](Cc4ccccc4OCc4ccnn4CC(F)(F)F)C(=O)O)c23)ccc(OCCN2CCN(C)CC2)c1Cl +499455,Cc1c(-c2c(-c3ccc(F)o3)sc3ncnc(O[C@H](Cc4ccccc4OCc4ccnn4CC(F)(F)F)C(=O)O)c23)ccc(OCCN2CCN(C)CC2)c1Cl,829.21927,[M+H]+,20.0,val,Cc1c(-c2c(-c3ccc(F)o3)sc3ncnc(O[C@H](Cc4ccccc4OCc4ccnn4CC(F)(F)F)C(=O)O)c23)ccc(OCCN2CCN(C)CC2)c1Cl +499456,Cc1c(-c2c(-c3ccc(F)o3)sc3ncnc(O[C@H](Cc4ccccc4OCc4ccnn4CC(F)(F)F)C(=O)O)c23)ccc(OCCN2CCN(C)CC2)c1Cl,829.21927,[M+H]+,20.0,val,Cc1c(-c2c(-c3ccc(F)o3)sc3ncnc(O[C@H](Cc4ccccc4OCc4ccnn4CC(F)(F)F)C(=O)O)c23)ccc(OCCN2CCN(C)CC2)c1Cl +499457,Cc1c(-c2c(-c3ccc(F)o3)sc3ncnc(O[C@H](Cc4ccccc4OCc4ccnn4CC(F)(F)F)C(=O)O)c23)ccc(OCCN2CCN(C)CC2)c1Cl,829.21927,[M+H]+,60.0,val,Cc1c(-c2c(-c3ccc(F)o3)sc3ncnc(O[C@H](Cc4ccccc4OCc4ccnn4CC(F)(F)F)C(=O)O)c23)ccc(OCCN2CCN(C)CC2)c1Cl +499458,Cc1c(-c2c(-c3ccc(F)o3)sc3ncnc(O[C@H](Cc4ccccc4OCc4ccnn4CC(F)(F)F)C(=O)O)c23)ccc(OCCN2CCN(C)CC2)c1Cl,829.21927,[M+H]+,30.0,val,Cc1c(-c2c(-c3ccc(F)o3)sc3ncnc(O[C@H](Cc4ccccc4OCc4ccnn4CC(F)(F)F)C(=O)O)c23)ccc(OCCN2CCN(C)CC2)c1Cl +499459,C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C,775.40409,[M+Cl]-,20.0,val,C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C +499460,C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C,775.40409,[M+Cl]-,20.0,val,C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C +499461,C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C,775.40409,[M+Cl]-,30.0,val,C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C +499462,C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C,775.40409,[M+Cl]-,20.0,val,C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C +499463,C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C,785.43289,[M+FA]-,20.0,val,C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C +499464,C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C,785.43289,[M+FA]-,20.0,val,C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C +499465,C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C,785.43289,[M+FA]-,60.0,val,C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C +499466,C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C,785.43289,[M+FA]-,15.0,val,C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C +499467,C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C,785.43289,[M+FA]-,20.0,val,C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C +499468,C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C,785.43289,[M+FA]-,60.0,val,C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C +499469,C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C,785.43289,[M+FA]-,15.0,val,C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C +499470,C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C,785.43289,[M+FA]-,20.0,val,C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C +499471,C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C,758.46852,[M+NH4]+,15.0,val,C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C +499472,C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C,758.46852,[M+NH4]+,15.0,val,C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C +499473,C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C,758.46852,[M+NH4]+,20.0,val,C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C +499474,C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C,758.46852,[M+NH4]+,60.0,val,C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C +499475,C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C,758.46852,[M+NH4]+,15.0,val,C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C +499476,CC1COC2(OC3CC4C5CC(O[C@@H]6O[C@H](C)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O)C6CC(O)CCC6(C)C5CCC4(C)C3C2C)C(O)C1,785.43289,[M+FA]-,20.0,val,CC1COC2(OC3CC4C5CC(O[C@@H]6O[C@H](C)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O)C6CC(O)CCC6(C)C5CCC4(C)C3C2C)C(O)C1 +499477,CC1COC2(OC3CC4C5CC(O[C@@H]6O[C@H](C)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O)C6CC(O)CCC6(C)C5CCC4(C)C3C2C)C(O)C1,785.43289,[M+FA]-,20.0,val,CC1COC2(OC3CC4C5CC(O[C@@H]6O[C@H](C)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O)C6CC(O)CCC6(C)C5CCC4(C)C3C2C)C(O)C1 +499478,CC1COC2(OC3CC4C5CC(O[C@@H]6O[C@H](C)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O)C6CC(O)CCC6(C)C5CCC4(C)C3C2C)C(O)C1,785.43289,[M+FA]-,60.0,val,CC1COC2(OC3CC4C5CC(O[C@@H]6O[C@H](C)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O)C6CC(O)CCC6(C)C5CCC4(C)C3C2C)C(O)C1 +499479,CC1COC2(OC3CC4C5CC(O[C@@H]6O[C@H](C)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O)C6CC(O)CCC6(C)C5CCC4(C)C3C2C)C(O)C1,785.43289,[M+FA]-,30.0,val,CC1COC2(OC3CC4C5CC(O[C@@H]6O[C@H](C)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O)C6CC(O)CCC6(C)C5CCC4(C)C3C2C)C(O)C1 +499480,CC1COC2(OC3CC4C5CC(O[C@@H]6O[C@H](C)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O)C6CC(O)CCC6(C)C5CCC4(C)C3C2C)C(O)C1,785.43289,[M+FA]-,20.0,val,CC1COC2(OC3CC4C5CC(O[C@@H]6O[C@H](C)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O)C6CC(O)CCC6(C)C5CCC4(C)C3C2C)C(O)C1 +499481,CC1COC2(OC3CC4C5CC(O[C@@H]6O[C@H](C)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O)C6CC(O)CCC6(C)C5CCC4(C)C3C2C)C(O)C1,785.43289,[M+FA]-,60.0,val,CC1COC2(OC3CC4C5CC(O[C@@H]6O[C@H](C)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O)C6CC(O)CCC6(C)C5CCC4(C)C3C2C)C(O)C1 +499482,CC1COC2(OC3CC4C5CC(O[C@@H]6O[C@H](C)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O)C6CC(O)CCC6(C)C5CCC4(C)C3C2C)C(O)C1,785.43289,[M+FA]-,30.0,val,CC1COC2(OC3CC4C5CC(O[C@@H]6O[C@H](C)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O)C6CC(O)CCC6(C)C5CCC4(C)C3C2C)C(O)C1 +499483,CC1COC2(OC3CC4C5CC(O[C@@H]6O[C@H](C)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O)C6CC(O)CCC6(C)C5CCC4(C)C3C2C)C(O)C1,785.43289,[M+FA]-,20.0,val,CC1COC2(OC3CC4C5CC(O[C@@H]6O[C@H](C)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O)C6CC(O)CCC6(C)C5CCC4(C)C3C2C)C(O)C1 +499484,CC1COC2(OC3CC4C5CC(O[C@@H]6O[C@H](C)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O)C6CC(O)CCC6(C)C5CCC4(C)C3C2C)C(O)C1,758.46852,[M+NH4]+,20.0,val,CC1COC2(OC3CC4C5CC(O[C@@H]6O[C@H](C)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O)C6CC(O)CCC6(C)C5CCC4(C)C3C2C)C(O)C1 +499485,CC1COC2(OC3CC4C5CC(O[C@@H]6O[C@H](C)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O)C6CC(O)CCC6(C)C5CCC4(C)C3C2C)C(O)C1,758.46852,[M+NH4]+,20.0,val,CC1COC2(OC3CC4C5CC(O[C@@H]6O[C@H](C)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O)C6CC(O)CCC6(C)C5CCC4(C)C3C2C)C(O)C1 +499486,CC1COC2(OC3CC4C5CC(O[C@@H]6O[C@H](C)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O)C6CC(O)CCC6(C)C5CCC4(C)C3C2C)C(O)C1,758.46852,[M+NH4]+,60.0,val,CC1COC2(OC3CC4C5CC(O[C@@H]6O[C@H](C)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O)C6CC(O)CCC6(C)C5CCC4(C)C3C2C)C(O)C1 +499487,CC1COC2(OC3CC4C5CC(O[C@@H]6O[C@H](C)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O)C6CC(O)CCC6(C)C5CCC4(C)C3C2C)C(O)C1,758.46852,[M+NH4]+,15.0,val,CC1COC2(OC3CC4C5CC(O[C@@H]6O[C@H](C)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O)C6CC(O)CCC6(C)C5CCC4(C)C3C2C)C(O)C1 +499488,CC1COC2(OC3CC4C5CC(O[C@@H]6O[C@H](C)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O)C6CC(O)CCC6(C)C5CCC4(C)C3C2C)C(O)C1,758.46852,[M+NH4]+,20.0,val,CC1COC2(OC3CC4C5CC(O[C@@H]6O[C@H](C)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O)C6CC(O)CCC6(C)C5CCC4(C)C3C2C)C(O)C1 +499489,C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C,775.40409,[M+Cl]-,20.0,val,C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C +499490,C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C,775.40409,[M+Cl]-,60.0,val,C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C +499491,C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C,785.43289,[M+FA]-,20.0,val,C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C +499492,C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C,785.43289,[M+FA]-,20.0,val,C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C +499493,C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C,785.43289,[M+FA]-,60.0,val,C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C +499494,C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C,785.43289,[M+FA]-,20.0,val,C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C +499495,C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C,785.43289,[M+FA]-,60.0,val,C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C +499496,C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C,785.43289,[M+FA]-,20.0,val,C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C +499497,C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C,741.44197,[M+H]+,20.0,val,C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C +499498,C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C,741.44197,[M+H]+,20.0,val,C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C +499499,C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C,741.44197,[M+H]+,60.0,val,C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C +499500,C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C,741.44197,[M+H]+,15.0,val,C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C +499501,C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C,741.44197,[M+H]+,20.0,val,C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C +499502,C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C,758.46852,[M+NH4]+,20.0,val,C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C +499503,C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C,758.46852,[M+NH4]+,20.0,val,C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C +499504,C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C,758.46852,[M+NH4]+,60.0,val,C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C +499505,C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C,758.46852,[M+NH4]+,15.0,val,C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C +499506,C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C,758.46852,[M+NH4]+,20.0,val,C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C +499507,C[C@@H]1OC1P(=O)(O)O,137.00092,[M-H]-,20.0,val,C[C@@H]1OC1P(=O)(O)O +499508,C[C@@H]1OC1P(=O)(O)O,137.00092,[M-H]-,20.0,val,C[C@@H]1OC1P(=O)(O)O +499509,C[C@@H]1OC1P(=O)(O)O,137.00092,[M-H]-,60.0,val,C[C@@H]1OC1P(=O)(O)O +499510,C[C@@H]1OC1P(=O)(O)O,137.00092,[M-H]-,30.0,val,C[C@@H]1OC1P(=O)(O)O +499511,C[C@@H]1OC1P(=O)(O)O,137.00092,[M-H]-,20.0,val,C[C@@H]1OC1P(=O)(O)O +499512,C[C@@H]1OC1P(=O)(O)O,137.00092,[M-H]-,60.0,val,C[C@@H]1OC1P(=O)(O)O +499513,C[C@@H]1OC1P(=O)(O)O,137.00092,[M-H]-,30.0,val,C[C@@H]1OC1P(=O)(O)O +499514,C[C@@H]1OC1P(=O)(O)O,137.00092,[M-H]-,20.0,val,C[C@@H]1OC1P(=O)(O)O +499515,C[C@@H]1O[C@@H]1P(=O)(O)O,137.00092,[M-H]-,20.0,val,C[C@@H]1O[C@@H]1P(=O)(O)O +499516,C[C@@H]1O[C@@H]1P(=O)(O)O,137.00092,[M-H]-,60.0,val,C[C@@H]1O[C@@H]1P(=O)(O)O +499517,C[C@@H]1O[C@@H]1P(=O)(O)O,137.00092,[M-H]-,30.0,val,C[C@@H]1O[C@@H]1P(=O)(O)O +499518,C[C@@H]1O[C@@H]1P(=O)(O)O,137.00092,[M-H]-,20.0,val,C[C@@H]1O[C@@H]1P(=O)(O)O +499519,COc1c(-n2nc(-c3ccccc3)n[n+]2-c2ccc([N+](=O)[O-])cc2)ccc(-c2cc(OC)c(-n3nc(-c4ccccc4)n[n+]3-c3ccc([N+](=O)[O-])cc3)cc2)c1,791.23208,[M+FA]-,20.0,val,COc1cc(-c2ccc(-n3nc(-c4ccccc4)n[n+]3-c3ccc([N+](=O)[O-])cc3)c(OC)c2)ccc1-n1nc(-c2ccccc2)n[n+]1-c1ccc([N+](=O)[O-])cc1 +499520,COc1c(-n2nc(-c3ccccc3)n[n+]2-c2ccc([N+](=O)[O-])cc2)ccc(-c2cc(OC)c(-n3nc(-c4ccccc4)n[n+]3-c3ccc([N+](=O)[O-])cc3)cc2)c1,791.23208,[M+FA]-,20.0,val,COc1cc(-c2ccc(-n3nc(-c4ccccc4)n[n+]3-c3ccc([N+](=O)[O-])cc3)c(OC)c2)ccc1-n1nc(-c2ccccc2)n[n+]1-c1ccc([N+](=O)[O-])cc1 +499521,COc1c(-n2nc(-c3ccccc3)n[n+]2-c2ccc([N+](=O)[O-])cc2)ccc(-c2cc(OC)c(-n3nc(-c4ccccc4)n[n+]3-c3ccc([N+](=O)[O-])cc3)cc2)c1,791.23208,[M+FA]-,60.0,val,COc1cc(-c2ccc(-n3nc(-c4ccccc4)n[n+]3-c3ccc([N+](=O)[O-])cc3)c(OC)c2)ccc1-n1nc(-c2ccccc2)n[n+]1-c1ccc([N+](=O)[O-])cc1 +499522,COc1c(-n2nc(-c3ccccc3)n[n+]2-c2ccc([N+](=O)[O-])cc2)ccc(-c2cc(OC)c(-n3nc(-c4ccccc4)n[n+]3-c3ccc([N+](=O)[O-])cc3)cc2)c1,791.23208,[M+FA]-,15.0,val,COc1cc(-c2ccc(-n3nc(-c4ccccc4)n[n+]3-c3ccc([N+](=O)[O-])cc3)c(OC)c2)ccc1-n1nc(-c2ccccc2)n[n+]1-c1ccc([N+](=O)[O-])cc1 +499523,COc1c(-n2nc(-c3ccccc3)n[n+]2-c2ccc([N+](=O)[O-])cc2)ccc(-c2cc(OC)c(-n3nc(-c4ccccc4)n[n+]3-c3ccc([N+](=O)[O-])cc3)cc2)c1,791.23208,[M+FA]-,20.0,val,COc1cc(-c2ccc(-n3nc(-c4ccccc4)n[n+]3-c3ccc([N+](=O)[O-])cc3)c(OC)c2)ccc1-n1nc(-c2ccccc2)n[n+]1-c1ccc([N+](=O)[O-])cc1 +499524,COc1c(-n2nc(-c3ccccc3)n[n+]2-c2ccc([N+](=O)[O-])cc2)ccc(-c2cc(OC)c(-n3nc(-c4ccccc4)n[n+]3-c3ccc([N+](=O)[O-])cc3)cc2)c1,747.24116,[M+H]+,30.0,val,COc1cc(-c2ccc(-n3nc(-c4ccccc4)n[n+]3-c3ccc([N+](=O)[O-])cc3)c(OC)c2)ccc1-n1nc(-c2ccccc2)n[n+]1-c1ccc([N+](=O)[O-])cc1 +499525,COc1c(-n2nc(-c3ccccc3)n[n+]2-c2ccc([N+](=O)[O-])cc2)ccc(-c2cc(OC)c(-n3nc(-c4ccccc4)n[n+]3-c3ccc([N+](=O)[O-])cc3)cc2)c1,747.24116,[M+H]+,30.0,val,COc1cc(-c2ccc(-n3nc(-c4ccccc4)n[n+]3-c3ccc([N+](=O)[O-])cc3)c(OC)c2)ccc1-n1nc(-c2ccccc2)n[n+]1-c1ccc([N+](=O)[O-])cc1 +499526,COc1c(-n2nc(-c3ccccc3)n[n+]2-c2ccc([N+](=O)[O-])cc2)ccc(-c2cc(OC)c(-n3nc(-c4ccccc4)n[n+]3-c3ccc([N+](=O)[O-])cc3)cc2)c1,747.24116,[M+H]+,60.0,val,COc1cc(-c2ccc(-n3nc(-c4ccccc4)n[n+]3-c3ccc([N+](=O)[O-])cc3)c(OC)c2)ccc1-n1nc(-c2ccccc2)n[n+]1-c1ccc([N+](=O)[O-])cc1 +499527,COc1c(-n2nc(-c3ccccc3)n[n+]2-c2ccc([N+](=O)[O-])cc2)ccc(-c2cc(OC)c(-n3nc(-c4ccccc4)n[n+]3-c3ccc([N+](=O)[O-])cc3)cc2)c1,747.24116,[M+H]+,20.0,val,COc1cc(-c2ccc(-n3nc(-c4ccccc4)n[n+]3-c3ccc([N+](=O)[O-])cc3)c(OC)c2)ccc1-n1nc(-c2ccccc2)n[n+]1-c1ccc([N+](=O)[O-])cc1 +499528,COc1c(-n2nc(-c3ccccc3)n[n+]2-c2ccc([N+](=O)[O-])cc2)ccc(-c2cc(OC)c(-n3nc(-c4ccccc4)n[n+]3-c3ccc([N+](=O)[O-])cc3)cc2)c1,747.24116,[M+H]+,30.0,val,COc1cc(-c2ccc(-n3nc(-c4ccccc4)n[n+]3-c3ccc([N+](=O)[O-])cc3)c(OC)c2)ccc1-n1nc(-c2ccccc2)n[n+]1-c1ccc([N+](=O)[O-])cc1 +499529,COc1cc(NC(=O)CCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)c(Cl)cc1CNC[C@H](O)c1c2ccc(=O)[nH]c2c(O)cc1,738.27,[M-H]-,20.0,val,COc1cc(NC(=O)CCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)c(Cl)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 +499530,COc1cc(NC(=O)CCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)c(Cl)cc1CNC[C@H](O)c1c2ccc(=O)[nH]c2c(O)cc1,738.27,[M-H]-,20.0,val,COc1cc(NC(=O)CCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)c(Cl)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 +499531,COc1cc(NC(=O)CCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)c(Cl)cc1CNC[C@H](O)c1c2ccc(=O)[nH]c2c(O)cc1,738.27,[M-H]-,60.0,val,COc1cc(NC(=O)CCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)c(Cl)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 +499532,COc1cc(NC(=O)CCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)c(Cl)cc1CNC[C@H](O)c1c2ccc(=O)[nH]c2c(O)cc1,738.27,[M-H]-,15.0,val,COc1cc(NC(=O)CCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)c(Cl)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 +499533,COc1cc(NC(=O)CCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)c(Cl)cc1CNC[C@H](O)c1c2ccc(=O)[nH]c2c(O)cc1,738.27,[M-H]-,20.0,val,COc1cc(NC(=O)CCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)c(Cl)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 +499534,COc1cc(NC(=O)CCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)c(Cl)cc1CNC[C@H](O)c1c2ccc(=O)[nH]c2c(O)cc1,740.28455,[M+H]+,30.0,val,COc1cc(NC(=O)CCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)c(Cl)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 +499535,COc1cc(NC(=O)CCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)c(Cl)cc1CNC[C@H](O)c1c2ccc(=O)[nH]c2c(O)cc1,740.28455,[M+H]+,30.0,val,COc1cc(NC(=O)CCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)c(Cl)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 +499536,COc1cc(NC(=O)CCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)c(Cl)cc1CNC[C@H](O)c1c2ccc(=O)[nH]c2c(O)cc1,740.28455,[M+H]+,20.0,val,COc1cc(NC(=O)CCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)c(Cl)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 +499537,COc1cc(NC(=O)CCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)c(Cl)cc1CNC[C@H](O)c1c2ccc(=O)[nH]c2c(O)cc1,740.28455,[M+H]+,60.0,val,COc1cc(NC(=O)CCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)c(Cl)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 +499538,COc1cc(NC(=O)CCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)c(Cl)cc1CNC[C@H](O)c1c2ccc(=O)[nH]c2c(O)cc1,740.28455,[M+H]+,30.0,val,COc1cc(NC(=O)CCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)c(Cl)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 +499539,COc1cnc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4c3ccc(OC[C@@H]3Cc5ccccc5N3C(C)=O)c4)cc2)nc1,691.29597,[M-H]-,20.0,val,COc1cnc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OC[C@@H]5Cc6ccccc6N5C(C)=O)ccc43)cc2)nc1 +499540,COc1cnc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4c3ccc(OC[C@@H]3Cc5ccccc5N3C(C)=O)c4)cc2)nc1,691.29597,[M-H]-,20.0,val,COc1cnc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OC[C@@H]5Cc6ccccc6N5C(C)=O)ccc43)cc2)nc1 +499541,COc1cnc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4c3ccc(OC[C@@H]3Cc5ccccc5N3C(C)=O)c4)cc2)nc1,691.29597,[M-H]-,60.0,val,COc1cnc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OC[C@@H]5Cc6ccccc6N5C(C)=O)ccc43)cc2)nc1 +499542,COc1cnc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4c3ccc(OC[C@@H]3Cc5ccccc5N3C(C)=O)c4)cc2)nc1,691.29597,[M-H]-,30.0,val,COc1cnc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OC[C@@H]5Cc6ccccc6N5C(C)=O)ccc43)cc2)nc1 +499543,COc1cnc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4c3ccc(OC[C@@H]3Cc5ccccc5N3C(C)=O)c4)cc2)nc1,693.31052,[M+H]+,20.0,val,COc1cnc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OC[C@@H]5Cc6ccccc6N5C(C)=O)ccc43)cc2)nc1 +499544,COc1cnc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4c3ccc(OC[C@@H]3Cc5ccccc5N3C(C)=O)c4)cc2)nc1,693.31052,[M+H]+,20.0,val,COc1cnc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OC[C@@H]5Cc6ccccc6N5C(C)=O)ccc43)cc2)nc1 +499545,COc1cnc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4c3ccc(OC[C@@H]3Cc5ccccc5N3C(C)=O)c4)cc2)nc1,693.31052,[M+H]+,30.0,val,COc1cnc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OC[C@@H]5Cc6ccccc6N5C(C)=O)ccc43)cc2)nc1 +499546,COc1cnc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4c3ccc(OC[C@@H]3Cc5ccccc5N3C(C)=O)c4)cc2)nc1,693.31052,[M+H]+,60.0,val,COc1cnc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OC[C@@H]5Cc6ccccc6N5C(C)=O)ccc43)cc2)nc1 +499547,COc1cnc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4c3ccc(OC[C@@H]3Cc5ccccc5N3C(C)=O)c4)cc2)nc1,693.31052,[M+H]+,20.0,val,COc1cnc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OC[C@@H]5Cc6ccccc6N5C(C)=O)ccc43)cc2)nc1 +499548,CCOc1c(C2=N[C@@](C)(c3ccc(Cl)cc3)[C@@](C)(c3ccc(Cl)cc3)N2C(=O)N2CCN(CC(=O)N3CCOCC3)CC2)ccc(C(C)(C)C)c1,734.32344,[M+H]+,20.0,val,CCOc1cc(C(C)(C)C)ccc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)N1CCN(CC(=O)N2CCOCC2)CC1 +499549,CCOc1c(C2=N[C@@](C)(c3ccc(Cl)cc3)[C@@](C)(c3ccc(Cl)cc3)N2C(=O)N2CCN(CC(=O)N3CCOCC3)CC2)ccc(C(C)(C)C)c1,734.32344,[M+H]+,20.0,val,CCOc1cc(C(C)(C)C)ccc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)N1CCN(CC(=O)N2CCOCC2)CC1 +499550,CCOc1c(C2=N[C@@](C)(c3ccc(Cl)cc3)[C@@](C)(c3ccc(Cl)cc3)N2C(=O)N2CCN(CC(=O)N3CCOCC3)CC2)ccc(C(C)(C)C)c1,734.32344,[M+H]+,60.0,val,CCOc1cc(C(C)(C)C)ccc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)N1CCN(CC(=O)N2CCOCC2)CC1 +499551,CCOc1c(C2=N[C@@](C)(c3ccc(Cl)cc3)[C@@](C)(c3ccc(Cl)cc3)N2C(=O)N2CCN(CC(=O)N3CCOCC3)CC2)ccc(C(C)(C)C)c1,734.32344,[M+H]+,45.0,val,CCOc1cc(C(C)(C)C)ccc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)N1CCN(CC(=O)N2CCOCC2)CC1 +499552,CCOc1c(C2=N[C@@](C)(c3ccc(Cl)cc3)[C@@](C)(c3ccc(Cl)cc3)N2C(=O)N2CCN(CC(=O)N3CCOCC3)CC2)ccc(C(C)(C)C)c1,734.32344,[M+H]+,60.0,val,CCOc1cc(C(C)(C)C)ccc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)N1CCN(CC(=O)N2CCOCC2)CC1 +499553,CCOc1c(C2=N[C@@](C)(c3ccc(Cl)cc3)[C@@](C)(c3ccc(Cl)cc3)N2C(=O)N2CCN(CC(=O)N3CCOCC3)CC2)ccc(C(C)(C)C)c1,734.32344,[M+H]+,45.0,val,CCOc1cc(C(C)(C)C)ccc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)N1CCN(CC(=O)N2CCOCC2)CC1 +499554,CCOc1c(C2=N[C@@](C)(c3ccc(Cl)cc3)[C@@](C)(c3ccc(Cl)cc3)N2C(=O)N2CCN(CC(=O)N3CCOCC3)CC2)ccc(C(C)(C)C)c1,734.32344,[M+H]+,20.0,val,CCOc1cc(C(C)(C)C)ccc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)N1CCN(CC(=O)N2CCOCC2)CC1 +499555,CCOc1c(C2=N[C@@](C)(c3ccc(Cl)cc3)[C@@](C)(c3ccc(Cl)cc3)N2C(=O)N2CCN(CC(=O)N3CCOCC3)CC2)ccc(C(C)(C)C)c1,734.32344,[M+H]+,20.0,val,CCOc1cc(C(C)(C)C)ccc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)N1CCN(CC(=O)N2CCOCC2)CC1 +499556,CCOc1c(C2=N[C@@](C)(c3ccc(Cl)cc3)[C@@](C)(c3ccc(Cl)cc3)N2C(=O)N2CCN(CC(=O)N3CCOCC3)CC2)ccc(C(C)(C)C)c1,734.32344,[M+H]+,30.0,val,CCOc1cc(C(C)(C)C)ccc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)N1CCN(CC(=O)N2CCOCC2)CC1 +499557,CCOc1c(C2=N[C@@](C)(c3ccc(Cl)cc3)[C@@](C)(c3ccc(Cl)cc3)N2C(=O)N2CCN(CC(=O)N3CCOCC3)CC2)ccc(C(C)(C)C)c1,734.32344,[M+H]+,60.0,val,CCOc1cc(C(C)(C)C)ccc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)N1CCN(CC(=O)N2CCOCC2)CC1 +499558,CCOc1c(C2=N[C@@](C)(c3ccc(Cl)cc3)[C@@](C)(c3ccc(Cl)cc3)N2C(=O)N2CCN(CC(=O)N3CCOCC3)CC2)ccc(C(C)(C)C)c1,734.32344,[M+H]+,20.0,val,CCOc1cc(C(C)(C)C)ccc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)N1CCN(CC(=O)N2CCOCC2)CC1 +499559,CCOc1c(C2=N[C@@](C)(c3ccc(Cl)cc3)[C@@](C)(c3ccc(Cl)cc3)N2C(=O)N2CCN(CC(=O)N3CCOCC3)CC2)ccc(C(C)(C)C)c1,734.32344,[M+H]+,45.0,val,CCOc1cc(C(C)(C)C)ccc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)N1CCN(CC(=O)N2CCOCC2)CC1 +499560,CCOc1c(C2=N[C@@](C)(c3ccc(Cl)cc3)[C@@](C)(c3ccc(Cl)cc3)N2C(=O)N2CCN(CC(=O)N3CCOCC3)CC2)ccc(C(C)(C)C)c1,734.32344,[M+H]+,60.0,val,CCOc1cc(C(C)(C)C)ccc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)N1CCN(CC(=O)N2CCOCC2)CC1 +499561,CCOc1c(C2=N[C@@](C)(c3ccc(Cl)cc3)[C@@](C)(c3ccc(Cl)cc3)N2C(=O)N2CCN(CC(=O)N3CCOCC3)CC2)ccc(C(C)(C)C)c1,734.32344,[M+H]+,20.0,val,CCOc1cc(C(C)(C)C)ccc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)N1CCN(CC(=O)N2CCOCC2)CC1 +499562,COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C,737.37805,[M-H]-,20.0,val,COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C +499563,COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C,737.37805,[M-H]-,20.0,val,COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C +499564,COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C,737.37805,[M-H]-,60.0,val,COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C +499565,COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C,737.37805,[M-H]-,20.0,val,COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C +499566,COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C,739.39261,[M+H]+,20.0,val,COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C +499567,COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C,739.39261,[M+H]+,20.0,val,COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C +499568,COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C,739.39261,[M+H]+,60.0,val,COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C +499569,COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C,739.39261,[M+H]+,20.0,val,COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C +499570,COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C,739.39261,[M+H]+,45.0,val,COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C +499571,COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C,739.39261,[M+H]+,20.0,val,COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C +499572,COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C,737.37805,[M-H]-,15.0,val,COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C +499573,COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C,737.37805,[M-H]-,15.0,val,COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C +499574,COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C,737.37805,[M-H]-,20.0,val,COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C +499575,COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C,737.37805,[M-H]-,60.0,val,COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C +499576,COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C,737.37805,[M-H]-,20.0,val,COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C +499577,COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C,737.37805,[M-H]-,20.0,val,COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C +499578,COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C,737.37805,[M-H]-,60.0,val,COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C +499579,COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C,737.37805,[M-H]-,15.0,val,COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C +499580,COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C,737.37805,[M-H]-,20.0,val,COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C +499581,COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C,737.37805,[M-H]-,60.0,val,COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C +499582,COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C,737.37805,[M-H]-,15.0,val,COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C +499583,COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C,737.37805,[M-H]-,20.0,val,COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C +499584,COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C,773.35473,[M+Cl]-,20.0,val,COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C +499585,COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C,773.35473,[M+Cl]-,20.0,val,COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C +499586,COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C,773.35473,[M+Cl]-,60.0,val,COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C +499587,COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C,773.35473,[M+Cl]-,15.0,val,COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C +499588,COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C,739.39261,[M+H]+,20.0,val,COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C +499589,COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C,739.39261,[M+H]+,20.0,val,COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C +499590,COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C,739.39261,[M+H]+,60.0,val,COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C +499591,COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C,739.39261,[M+H]+,20.0,val,COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C +499592,COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C,739.39261,[M+H]+,45.0,val,COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C +499593,COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C,739.39261,[M+H]+,20.0,val,COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C +499594,COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C,739.39261,[M+H]+,20.0,val,COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C +499595,COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C,739.39261,[M+H]+,60.0,val,COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C +499596,COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C,739.39261,[M+H]+,20.0,val,COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C +499597,COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C,739.39261,[M+H]+,45.0,val,COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C +499598,COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C,739.39261,[M+H]+,60.0,val,COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C +499599,COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C,739.39261,[M+H]+,20.0,val,COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C +499600,COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C,739.39261,[M+H]+,45.0,val,COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C +499601,CC(C)=CCc1c(O)ccc(C(O)C2NC(=O)CNC(=O)C(Cc3c[nH]c4ccccc34)NC(=O)C3CCCN3C(=O)CNC(=O)C(C(C)C)NC(=O)CNC2=O)c1,845.38393,[M+FA]-,20.0,val,CC(C)=CCc1cc(C(O)C2NC(=O)CNC(=O)C(Cc3c[nH]c4ccccc34)NC(=O)C3CCCN3C(=O)CNC(=O)C(C(C)C)NC(=O)CNC2=O)ccc1O +499602,CC(C)=CCc1c(O)ccc(C(O)C2NC(=O)CNC(=O)C(Cc3c[nH]c4ccccc34)NC(=O)C3CCCN3C(=O)CNC(=O)C(C(C)C)NC(=O)CNC2=O)c1,845.38393,[M+FA]-,20.0,val,CC(C)=CCc1cc(C(O)C2NC(=O)CNC(=O)C(Cc3c[nH]c4ccccc34)NC(=O)C3CCCN3C(=O)CNC(=O)C(C(C)C)NC(=O)CNC2=O)ccc1O +499603,CC(C)=CCc1c(O)ccc(C(O)C2NC(=O)CNC(=O)C(Cc3c[nH]c4ccccc34)NC(=O)C3CCCN3C(=O)CNC(=O)C(C(C)C)NC(=O)CNC2=O)c1,845.38393,[M+FA]-,60.0,val,CC(C)=CCc1cc(C(O)C2NC(=O)CNC(=O)C(Cc3c[nH]c4ccccc34)NC(=O)C3CCCN3C(=O)CNC(=O)C(C(C)C)NC(=O)CNC2=O)ccc1O +499604,CC(C)=CCc1c(O)ccc(C(O)C2NC(=O)CNC(=O)C(Cc3c[nH]c4ccccc34)NC(=O)C3CCCN3C(=O)CNC(=O)C(C(C)C)NC(=O)CNC2=O)c1,845.38393,[M+FA]-,15.0,val,CC(C)=CCc1cc(C(O)C2NC(=O)CNC(=O)C(Cc3c[nH]c4ccccc34)NC(=O)C3CCCN3C(=O)CNC(=O)C(C(C)C)NC(=O)CNC2=O)ccc1O +499605,CC(C)=CCc1c(O)ccc(C(O)C2NC(=O)CNC(=O)C(Cc3c[nH]c4ccccc34)NC(=O)C3CCCN3C(=O)CNC(=O)C(C(C)C)NC(=O)CNC2=O)c1,845.38393,[M+FA]-,60.0,val,CC(C)=CCc1cc(C(O)C2NC(=O)CNC(=O)C(Cc3c[nH]c4ccccc34)NC(=O)C3CCCN3C(=O)CNC(=O)C(C(C)C)NC(=O)CNC2=O)ccc1O +499606,CC(C)=CCc1c(O)ccc(C(O)C2NC(=O)CNC(=O)C(Cc3c[nH]c4ccccc34)NC(=O)C3CCCN3C(=O)CNC(=O)C(C(C)C)NC(=O)CNC2=O)c1,801.393,[M+H]+,20.0,val,CC(C)=CCc1cc(C(O)C2NC(=O)CNC(=O)C(Cc3c[nH]c4ccccc34)NC(=O)C3CCCN3C(=O)CNC(=O)C(C(C)C)NC(=O)CNC2=O)ccc1O +499607,CC(C)=CCc1c(O)ccc(C(O)C2NC(=O)CNC(=O)C(Cc3c[nH]c4ccccc34)NC(=O)C3CCCN3C(=O)CNC(=O)C(C(C)C)NC(=O)CNC2=O)c1,801.393,[M+H]+,20.0,val,CC(C)=CCc1cc(C(O)C2NC(=O)CNC(=O)C(Cc3c[nH]c4ccccc34)NC(=O)C3CCCN3C(=O)CNC(=O)C(C(C)C)NC(=O)CNC2=O)ccc1O +499608,CC(C)=CCc1c(O)ccc(C(O)C2NC(=O)CNC(=O)C(Cc3c[nH]c4ccccc34)NC(=O)C3CCCN3C(=O)CNC(=O)C(C(C)C)NC(=O)CNC2=O)c1,801.393,[M+H]+,60.0,val,CC(C)=CCc1cc(C(O)C2NC(=O)CNC(=O)C(Cc3c[nH]c4ccccc34)NC(=O)C3CCCN3C(=O)CNC(=O)C(C(C)C)NC(=O)CNC2=O)ccc1O +499609,CC(C)=CCc1c(O)ccc(C(O)C2NC(=O)CNC(=O)C(Cc3c[nH]c4ccccc34)NC(=O)C3CCCN3C(=O)CNC(=O)C(C(C)C)NC(=O)CNC2=O)c1,801.393,[M+H]+,15.0,val,CC(C)=CCc1cc(C(O)C2NC(=O)CNC(=O)C(Cc3c[nH]c4ccccc34)NC(=O)C3CCCN3C(=O)CNC(=O)C(C(C)C)NC(=O)CNC2=O)ccc1O +499610,CC(C)=CCc1c(O)ccc(C(O)C2NC(=O)CNC(=O)C(Cc3c[nH]c4ccccc34)NC(=O)C3CCCN3C(=O)CNC(=O)C(C(C)C)NC(=O)CNC2=O)c1,801.393,[M+H]+,20.0,val,CC(C)=CCc1cc(C(O)C2NC(=O)CNC(=O)C(Cc3c[nH]c4ccccc34)NC(=O)C3CCCN3C(=O)CNC(=O)C(C(C)C)NC(=O)CNC2=O)ccc1O +499611,CC(C)=CCc1c(O)ccc(C(O)C2NC(=O)CNC(=O)C(Cc3c[nH]c4ccccc34)NC(=O)C3CCCN3C(=O)CNC(=O)C(C(C)C)NC(=O)CNC2=O)c1,818.41955,[M+NH4]+,20.0,val,CC(C)=CCc1cc(C(O)C2NC(=O)CNC(=O)C(Cc3c[nH]c4ccccc34)NC(=O)C3CCCN3C(=O)CNC(=O)C(C(C)C)NC(=O)CNC2=O)ccc1O +499612,CC(C)=CCc1c(O)ccc(C(O)C2NC(=O)CNC(=O)C(Cc3c[nH]c4ccccc34)NC(=O)C3CCCN3C(=O)CNC(=O)C(C(C)C)NC(=O)CNC2=O)c1,818.41955,[M+NH4]+,20.0,val,CC(C)=CCc1cc(C(O)C2NC(=O)CNC(=O)C(Cc3c[nH]c4ccccc34)NC(=O)C3CCCN3C(=O)CNC(=O)C(C(C)C)NC(=O)CNC2=O)ccc1O +499613,CC(C)=CCc1c(O)ccc(C(O)C2NC(=O)CNC(=O)C(Cc3c[nH]c4ccccc34)NC(=O)C3CCCN3C(=O)CNC(=O)C(C(C)C)NC(=O)CNC2=O)c1,818.41955,[M+NH4]+,60.0,val,CC(C)=CCc1cc(C(O)C2NC(=O)CNC(=O)C(Cc3c[nH]c4ccccc34)NC(=O)C3CCCN3C(=O)CNC(=O)C(C(C)C)NC(=O)CNC2=O)ccc1O +499614,CC(C)=CCc1c(O)ccc(C(O)C2NC(=O)CNC(=O)C(Cc3c[nH]c4ccccc34)NC(=O)C3CCCN3C(=O)CNC(=O)C(C(C)C)NC(=O)CNC2=O)c1,818.41955,[M+NH4]+,15.0,val,CC(C)=CCc1cc(C(O)C2NC(=O)CNC(=O)C(Cc3c[nH]c4ccccc34)NC(=O)C3CCCN3C(=O)CNC(=O)C(C(C)C)NC(=O)CNC2=O)ccc1O +499615,CC(C)=CCc1c(O)ccc(C(O)C2NC(=O)CNC(=O)C(Cc3c[nH]c4ccccc34)NC(=O)C3CCCN3C(=O)CNC(=O)C(C(C)C)NC(=O)CNC2=O)c1,818.41955,[M+NH4]+,20.0,val,CC(C)=CCc1cc(C(O)C2NC(=O)CNC(=O)C(Cc3c[nH]c4ccccc34)NC(=O)C3CCCN3C(=O)CNC(=O)C(C(C)C)NC(=O)CNC2=O)ccc1O +499616,C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5CC[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O,799.40409,[M+Cl]-,20.0,val,C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5CC[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O +499617,C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5CC[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O,799.40409,[M+Cl]-,20.0,val,C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5CC[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O +499618,C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5CC[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O,809.43289,[M+FA]-,20.0,val,C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5CC[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O +499619,C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5CC[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O,809.43289,[M+FA]-,20.0,val,C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5CC[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O +499620,C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5CC[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O,809.43289,[M+FA]-,20.0,val,C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5CC[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O +499621,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,763.42742,[M-H]-,20.0,val,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 +499622,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,763.42742,[M-H]-,20.0,val,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 +499623,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,763.42742,[M-H]-,60.0,val,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 +499624,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,763.42742,[M-H]-,45.0,val,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 +499625,C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5CC[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O,799.40409,[M+Cl]-,20.0,val,C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5CC[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O +499626,C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5CC[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O,782.46852,[M+NH4]+,20.0,val,C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5CC[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O +499627,C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5CC[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O,782.46852,[M+NH4]+,20.0,val,C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5CC[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O +499628,C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5CC[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O,782.46852,[M+NH4]+,60.0,val,C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5CC[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O +499629,C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5CC[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O,782.46852,[M+NH4]+,15.0,val,C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5CC[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O +499630,C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5CC[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O,782.46852,[M+NH4]+,20.0,val,C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5CC[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O +499631,C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5CC[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O,809.43289,[M+FA]-,20.0,val,C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5CC[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O +499632,C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5CC[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O,809.43289,[M+FA]-,20.0,val,C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5CC[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O +499633,C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5CC[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O,809.43289,[M+FA]-,60.0,val,C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5CC[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O +499634,C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5CC[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O,809.43289,[M+FA]-,30.0,val,C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5CC[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O +499635,C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5CC[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O,809.43289,[M+FA]-,20.0,val,C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5CC[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O +499636,C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5CC[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O,809.43289,[M+FA]-,60.0,val,C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5CC[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O +499637,C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5CC[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O,809.43289,[M+FA]-,30.0,val,C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5CC[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O +499638,C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5CC[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O,809.43289,[M+FA]-,20.0,val,C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5CC[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O +499639,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,763.42742,[M-H]-,20.0,val,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 +499640,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,763.42742,[M-H]-,20.0,val,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 +499641,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,763.42742,[M-H]-,60.0,val,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 +499642,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,763.42742,[M-H]-,60.0,val,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 +499643,CC[C@H]1CCC[C@H](O[C@H]2CC[C@H](N(C)C)[C@@H](C)O2)[C@@H](C)C(=O)C2=C[C@@H]3[C@@H](C=C[C@@H]4C[C@@H](O[C@@H]5O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]5OC)C[C@@H]34)[C@@H]2CC(=O)O1,732.46812,[M+H]+,20.0,val,CC[C@H]1CCC[C@H](O[C@H]2CC[C@H](N(C)C)[C@@H](C)O2)[C@@H](C)C(=O)C2=C[C@@H]3[C@@H](C=C[C@@H]4C[C@@H](O[C@@H]5O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]5OC)C[C@@H]34)[C@@H]2CC(=O)O1 +499644,CC[C@H]1CCC[C@H](O[C@H]2CC[C@H](N(C)C)[C@@H](C)O2)[C@@H](C)C(=O)C2=C[C@@H]3[C@@H](C=C[C@@H]4C[C@@H](O[C@@H]5O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]5OC)C[C@@H]34)[C@@H]2CC(=O)O1,732.46812,[M+H]+,20.0,val,CC[C@H]1CCC[C@H](O[C@H]2CC[C@H](N(C)C)[C@@H](C)O2)[C@@H](C)C(=O)C2=C[C@@H]3[C@@H](C=C[C@@H]4C[C@@H](O[C@@H]5O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]5OC)C[C@@H]34)[C@@H]2CC(=O)O1 +499645,CC[C@H]1CCC[C@H](O[C@H]2CC[C@H](N(C)C)[C@@H](C)O2)[C@@H](C)C(=O)C2=C[C@@H]3[C@@H](C=C[C@@H]4C[C@@H](O[C@@H]5O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]5OC)C[C@@H]34)[C@@H]2CC(=O)O1,732.46812,[M+H]+,60.0,val,CC[C@H]1CCC[C@H](O[C@H]2CC[C@H](N(C)C)[C@@H](C)O2)[C@@H](C)C(=O)C2=C[C@@H]3[C@@H](C=C[C@@H]4C[C@@H](O[C@@H]5O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]5OC)C[C@@H]34)[C@@H]2CC(=O)O1 +499646,CC[C@H]1CCC[C@H](O[C@H]2CC[C@H](N(C)C)[C@@H](C)O2)[C@@H](C)C(=O)C2=C[C@@H]3[C@@H](C=C[C@@H]4C[C@@H](O[C@@H]5O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]5OC)C[C@@H]34)[C@@H]2CC(=O)O1,732.46812,[M+H]+,30.0,val,CC[C@H]1CCC[C@H](O[C@H]2CC[C@H](N(C)C)[C@@H](C)O2)[C@@H](C)C(=O)C2=C[C@@H]3[C@@H](C=C[C@@H]4C[C@@H](O[C@@H]5O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]5OC)C[C@@H]34)[C@@H]2CC(=O)O1 +499647,CC[C@H]1CCC[C@H](O[C@H]2CC[C@H](N(C)C)[C@@H](C)O2)[C@@H](C)C(=O)C2=C[C@@H]3[C@@H](C=C[C@@H]4C[C@@H](O[C@@H]5O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]5OC)C[C@@H]34)[C@@H]2CC(=O)O1,732.46812,[M+H]+,20.0,val,CC[C@H]1CCC[C@H](O[C@H]2CC[C@H](N(C)C)[C@@H](C)O2)[C@@H](C)C(=O)C2=C[C@@H]3[C@@H](C=C[C@@H]4C[C@@H](O[C@@H]5O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]5OC)C[C@@H]34)[C@@H]2CC(=O)O1 +499648,CC[C@H]1CCC[C@H](O[C@H]2CC[C@H](N(C)C)[C@@H](C)O2)[C@@H](C)C(=O)C2=C[C@@H]3[C@@H](C=C[C@@H]4C[C@@H](O[C@@H]5O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]5OC)C[C@@H]34)[C@@H]2CC(=O)O1,732.46812,[M+H]+,30.0,val,CC[C@H]1CCC[C@H](O[C@H]2CC[C@H](N(C)C)[C@@H](C)O2)[C@@H](C)C(=O)C2=C[C@@H]3[C@@H](C=C[C@@H]4C[C@@H](O[C@@H]5O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]5OC)C[C@@H]34)[C@@H]2CC(=O)O1 +499649,CC[C@H]1CCC[C@H](O[C@H]2CC[C@H](N(C)C)[C@@H](C)O2)[C@@H](C)C(=O)C2=C[C@@H]3[C@@H](C=C[C@@H]4C[C@@H](O[C@@H]5O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]5OC)C[C@@H]34)[C@@H]2CC(=O)O1,732.46812,[M+H]+,20.0,val,CC[C@H]1CCC[C@H](O[C@H]2CC[C@H](N(C)C)[C@@H](C)O2)[C@@H](C)C(=O)C2=C[C@@H]3[C@@H](C=C[C@@H]4C[C@@H](O[C@@H]5O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]5OC)C[C@@H]34)[C@@H]2CC(=O)O1 +499650,CC[C@H]1CCC[C@H](O[C@H]2CC[C@H](N(C)C)[C@@H](C)O2)[C@@H](C)C(=O)C2=C[C@@H]3[C@@H](C=C[C@@H]4C[C@@H](O[C@@H]5O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]5OC)C[C@@H]34)[C@@H]2CC(=O)O1,732.46812,[M+H]+,60.0,val,CC[C@H]1CCC[C@H](O[C@H]2CC[C@H](N(C)C)[C@@H](C)O2)[C@@H](C)C(=O)C2=C[C@@H]3[C@@H](C=C[C@@H]4C[C@@H](O[C@@H]5O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]5OC)C[C@@H]34)[C@@H]2CC(=O)O1 +499651,O=C(O)c1cc2c(C(=O)c3c(cccc3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2[C@H]2c3c(C(=O)c4c2cccc4O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)cc(C(=O)O)c3)c(O)c1,861.18837,[M-H]-,20.0,val,O=C(O)c1cc(O)c2c(c1)[C@H]([C@H]1c3cc(C(=O)O)cc(O)c3C(=O)c3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cccc31)c1cccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1C2=O +499652,O=C(O)c1cc2c(C(=O)c3c(cccc3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2[C@H]2c3c(C(=O)c4c2cccc4O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)cc(C(=O)O)c3)c(O)c1,861.18837,[M-H]-,20.0,val,O=C(O)c1cc(O)c2c(c1)[C@H]([C@H]1c3cc(C(=O)O)cc(O)c3C(=O)c3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cccc31)c1cccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1C2=O +499653,O=C(O)c1cc2c(C(=O)c3c(cccc3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2[C@H]2c3c(C(=O)c4c2cccc4O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)cc(C(=O)O)c3)c(O)c1,861.18837,[M-H]-,60.0,val,O=C(O)c1cc(O)c2c(c1)[C@H]([C@H]1c3cc(C(=O)O)cc(O)c3C(=O)c3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cccc31)c1cccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1C2=O +499654,O=C(O)c1cc2c(C(=O)c3c(cccc3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2[C@H]2c3c(C(=O)c4c2cccc4O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)cc(C(=O)O)c3)c(O)c1,861.18837,[M-H]-,30.0,val,O=C(O)c1cc(O)c2c(c1)[C@H]([C@H]1c3cc(C(=O)O)cc(O)c3C(=O)c3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cccc31)c1cccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1C2=O +499655,O=C(O)c1cc2c(C(=O)c3c(cccc3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2[C@H]2c3c(C(=O)c4c2cccc4O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)cc(C(=O)O)c3)c(O)c1,861.18837,[M-H]-,20.0,val,O=C(O)c1cc(O)c2c(c1)[C@H]([C@H]1c3cc(C(=O)O)cc(O)c3C(=O)c3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cccc31)c1cccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1C2=O +499656,COc1c(OC)cc(C(O)C(C)Oc2c(OC)cc(C3OC(c4cc(OC)c(OC(C)C(O)c5cc(OC)c(OC)cc5)cc4)C(C)C3C)cc2)cc1,697.33712,[M+H-2H2O]+,20.0,val,COc1ccc(C(O)C(C)Oc2ccc(C3OC(c4ccc(OC(C)C(O)c5ccc(OC)c(OC)c5)c(OC)c4)C(C)C3C)cc2OC)cc1OC +499657,COc1c(OC)cc(C(O)C(C)Oc2c(OC)cc(C3OC(c4cc(OC)c(OC(C)C(O)c5cc(OC)c(OC)cc5)cc4)C(C)C3C)cc2)cc1,697.33712,[M+H-2H2O]+,60.0,val,COc1ccc(C(O)C(C)Oc2ccc(C3OC(c4ccc(OC(C)C(O)c5ccc(OC)c(OC)c5)c(OC)c4)C(C)C3C)cc2OC)cc1OC +499658,COc1c(OC)cc(C(O)C(C)Oc2c(OC)cc(C3OC(c4cc(OC)c(OC(C)C(O)c5cc(OC)c(OC)cc5)cc4)C(C)C3C)cc2)cc1,697.33712,[M+H-2H2O]+,20.0,val,COc1ccc(C(O)C(C)Oc2ccc(C3OC(c4ccc(OC(C)C(O)c5ccc(OC)c(OC)c5)c(OC)c4)C(C)C3C)cc2OC)cc1OC +499659,COc1c(OC)cc(C(O)C(C)Oc2c(OC)cc(C3OC(c4cc(OC)c(OC(C)C(O)c5cc(OC)c(OC)cc5)cc4)C(C)C3C)cc2)cc1,697.33712,[M+H-2H2O]+,20.0,val,COc1ccc(C(O)C(C)Oc2ccc(C3OC(c4ccc(OC(C)C(O)c5ccc(OC)c(OC)c5)c(OC)c4)C(C)C3C)cc2OC)cc1OC +499660,COc1c(OC)cc(C(O)C(C)Oc2c(OC)cc(C3OC(c4cc(OC)c(OC(C)C(O)c5cc(OC)c(OC)cc5)cc4)C(C)C3C)cc2)cc1,750.38478,[M+NH4]+,20.0,val,COc1ccc(C(O)C(C)Oc2ccc(C3OC(c4ccc(OC(C)C(O)c5ccc(OC)c(OC)c5)c(OC)c4)C(C)C3C)cc2OC)cc1OC +499661,COc1c(OC)cc(C(O)C(C)Oc2c(OC)cc(C3OC(c4cc(OC)c(OC(C)C(O)c5cc(OC)c(OC)cc5)cc4)C(C)C3C)cc2)cc1,750.38478,[M+NH4]+,20.0,val,COc1ccc(C(O)C(C)Oc2ccc(C3OC(c4ccc(OC(C)C(O)c5ccc(OC)c(OC)c5)c(OC)c4)C(C)C3C)cc2OC)cc1OC +499662,COc1c(OC)cc(C(O)C(C)Oc2c(OC)cc(C3OC(c4cc(OC)c(OC(C)C(O)c5cc(OC)c(OC)cc5)cc4)C(C)C3C)cc2)cc1,750.38478,[M+NH4]+,60.0,val,COc1ccc(C(O)C(C)Oc2ccc(C3OC(c4ccc(OC(C)C(O)c5ccc(OC)c(OC)c5)c(OC)c4)C(C)C3C)cc2OC)cc1OC +499663,COc1c(OC)cc(C(O)C(C)Oc2c(OC)cc(C3OC(c4cc(OC)c(OC(C)C(O)c5cc(OC)c(OC)cc5)cc4)C(C)C3C)cc2)cc1,750.38478,[M+NH4]+,15.0,val,COc1ccc(C(O)C(C)Oc2ccc(C3OC(c4ccc(OC(C)C(O)c5ccc(OC)c(OC)c5)c(OC)c4)C(C)C3C)cc2OC)cc1OC +499664,COc1c(OC)cc(C(O)C(C)Oc2c(OC)cc(C3OC(c4cc(OC)c(OC(C)C(O)c5cc(OC)c(OC)cc5)cc4)C(C)C3C)cc2)cc1,750.38478,[M+NH4]+,20.0,val,COc1ccc(C(O)C(C)Oc2ccc(C3OC(c4ccc(OC(C)C(O)c5ccc(OC)c(OC)c5)c(OC)c4)C(C)C3C)cc2OC)cc1OC +499665,COc1c(OC)cc(C(O)C(C)Oc2c(OC)cc(C3OC(c4cc(OC)c(OC(C)C(O)c5cc(OC)c(OC)cc5)cc4)C(C)C3C)cc2)cc1,750.38478,[M+NH4]+,60.0,val,COc1ccc(C(O)C(C)Oc2ccc(C3OC(c4ccc(OC(C)C(O)c5ccc(OC)c(OC)c5)c(OC)c4)C(C)C3C)cc2OC)cc1OC +499666,COc1c(OC)cc(C(O)C(C)Oc2c(OC)cc(C3OC(c4cc(OC)c(OC(C)C(O)c5cc(OC)c(OC)cc5)cc4)C(C)C3C)cc2)cc1,750.38478,[M+NH4]+,15.0,val,COc1ccc(C(O)C(C)Oc2ccc(C3OC(c4ccc(OC(C)C(O)c5ccc(OC)c(OC)c5)c(OC)c4)C(C)C3C)cc2OC)cc1OC +499667,COc1c(OC)cc(C(O)C(C)Oc2c(OC)cc(C3OC(c4cc(OC)c(OC(C)C(O)c5cc(OC)c(OC)cc5)cc4)C(C)C3C)cc2)cc1,750.38478,[M+NH4]+,20.0,val,COc1ccc(C(O)C(C)Oc2ccc(C3OC(c4ccc(OC(C)C(O)c5ccc(OC)c(OC)c5)c(OC)c4)C(C)C3C)cc2OC)cc1OC +499668,CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N(C)C)[C@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4CCC(=O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)c2c(O)c3c(cc2[C@H]1C(=O)OC)C(=O)c1c(C3=O)c(O)ccc1,812.3488,[M+H]+,20.0,val,CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N(C)C)[C@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4CCC(=O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)[C@H]1C(=O)OC +499669,CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N(C)C)[C@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4CCC(=O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)c2c(O)c3c(cc2[C@H]1C(=O)OC)C(=O)c1c(C3=O)c(O)ccc1,812.3488,[M+H]+,20.0,val,CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N(C)C)[C@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4CCC(=O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)[C@H]1C(=O)OC +499670,CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N(C)C)[C@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4CCC(=O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)c2c(O)c3c(cc2[C@H]1C(=O)OC)C(=O)c1c(C3=O)c(O)ccc1,812.3488,[M+H]+,60.0,val,CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N(C)C)[C@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4CCC(=O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)[C@H]1C(=O)OC +499671,CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N(C)C)[C@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4CCC(=O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)c2c(O)c3c(cc2[C@H]1C(=O)OC)C(=O)c1c(C3=O)c(O)ccc1,812.3488,[M+H]+,30.0,val,CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N(C)C)[C@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4CCC(=O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)[C@H]1C(=O)OC +499672,CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N(C)C)[C@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4CCC(=O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)c2c(O)c3c(cc2[C@H]1C(=O)OC)C(=O)c1c(C3=O)c(O)ccc1,812.3488,[M+H]+,20.0,val,CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N(C)C)[C@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4CCC(=O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)[C@H]1C(=O)OC +499673,CC1OC(OC2C(OC3C(O)C(CO)OC(O[C@@H]4C=C5CC[C@@H]6C(CC[C@]7(C)[C@@H](c8coc(=O)cc8)CC[C@]67O)[C@@]5(C)CC4)C3O)OC(CO)C(O)C2O)C(O)C(O)C1O,899.39182,[M+FA]-,20.0,val,CC1OC(OC2C(OC3C(O)C(CO)OC(O[C@@H]4C=C5CC[C@@H]6C(CC[C@]7(C)[C@@H](c8ccc(=O)oc8)CC[C@]67O)[C@@]5(C)CC4)C3O)OC(CO)C(O)C2O)C(O)C(O)C1O +499674,CC1OC(OC2C(OC3C(O)C(CO)OC(O[C@@H]4C=C5CC[C@@H]6C(CC[C@]7(C)[C@@H](c8coc(=O)cc8)CC[C@]67O)[C@@]5(C)CC4)C3O)OC(CO)C(O)C2O)C(O)C(O)C1O,899.39182,[M+FA]-,60.0,val,CC1OC(OC2C(OC3C(O)C(CO)OC(O[C@@H]4C=C5CC[C@@H]6C(CC[C@]7(C)[C@@H](c8ccc(=O)oc8)CC[C@]67O)[C@@]5(C)CC4)C3O)OC(CO)C(O)C2O)C(O)C(O)C1O +499675,CC1OC(OC2C(OC3C(O)C(CO)OC(O[C@@H]4C=C5CC[C@@H]6C(CC[C@]7(C)[C@@H](c8coc(=O)cc8)CC[C@]67O)[C@@]5(C)CC4)C3O)OC(CO)C(O)C2O)C(O)C(O)C1O,872.42744,[M+NH4]+,20.0,val,CC1OC(OC2C(OC3C(O)C(CO)OC(O[C@@H]4C=C5CC[C@@H]6C(CC[C@]7(C)[C@@H](c8ccc(=O)oc8)CC[C@]67O)[C@@]5(C)CC4)C3O)OC(CO)C(O)C2O)C(O)C(O)C1O +499676,CC1OC(OC2C(OC3C(O)C(CO)OC(O[C@@H]4C=C5CC[C@@H]6C(CC[C@]7(C)[C@@H](c8coc(=O)cc8)CC[C@]67O)[C@@]5(C)CC4)C3O)OC(CO)C(O)C2O)C(O)C(O)C1O,872.42744,[M+NH4]+,20.0,val,CC1OC(OC2C(OC3C(O)C(CO)OC(O[C@@H]4C=C5CC[C@@H]6C(CC[C@]7(C)[C@@H](c8ccc(=O)oc8)CC[C@]67O)[C@@]5(C)CC4)C3O)OC(CO)C(O)C2O)C(O)C(O)C1O +499677,CC1OC(OC2C(OC3C(O)C(CO)OC(O[C@@H]4C=C5CC[C@@H]6C(CC[C@]7(C)[C@@H](c8coc(=O)cc8)CC[C@]67O)[C@@]5(C)CC4)C3O)OC(CO)C(O)C2O)C(O)C(O)C1O,872.42744,[M+NH4]+,60.0,val,CC1OC(OC2C(OC3C(O)C(CO)OC(O[C@@H]4C=C5CC[C@@H]6C(CC[C@]7(C)[C@@H](c8ccc(=O)oc8)CC[C@]67O)[C@@]5(C)CC4)C3O)OC(CO)C(O)C2O)C(O)C(O)C1O +499678,CC1OC(OC2C(OC3C(O)C(CO)OC(O[C@@H]4C=C5CC[C@@H]6C(CC[C@]7(C)[C@@H](c8coc(=O)cc8)CC[C@]67O)[C@@]5(C)CC4)C3O)OC(CO)C(O)C2O)C(O)C(O)C1O,872.42744,[M+NH4]+,15.0,val,CC1OC(OC2C(OC3C(O)C(CO)OC(O[C@@H]4C=C5CC[C@@H]6C(CC[C@]7(C)[C@@H](c8ccc(=O)oc8)CC[C@]67O)[C@@]5(C)CC4)C3O)OC(CO)C(O)C2O)C(O)C(O)C1O +499679,CC1OC(OC2C(OC3C(O)C(CO)OC(O[C@@H]4C=C5CC[C@@H]6C(CC[C@]7(C)[C@@H](c8coc(=O)cc8)CC[C@]67O)[C@@]5(C)CC4)C3O)OC(CO)C(O)C2O)C(O)C(O)C1O,872.42744,[M+NH4]+,20.0,val,CC1OC(OC2C(OC3C(O)C(CO)OC(O[C@@H]4C=C5CC[C@@H]6C(CC[C@]7(C)[C@@H](c8ccc(=O)oc8)CC[C@]67O)[C@@]5(C)CC4)C3O)OC(CO)C(O)C2O)C(O)C(O)C1O +499680,CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(=CCC4C3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)O[C@@H](C)[C@@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,885.41255,[M+FA]-,20.0,val,CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(=CCC4C3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)O[C@@H](C)[C@@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +499681,CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(=CCC4C3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)O[C@@H](C)[C@@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,885.41255,[M+FA]-,20.0,val,CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(=CCC4C3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)O[C@@H](C)[C@@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +499682,CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(=CCC4C3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)O[C@@H](C)[C@@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,885.41255,[M+FA]-,60.0,val,CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(=CCC4C3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)O[C@@H](C)[C@@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +499683,CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(=CCC4C3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)O[C@@H](C)[C@@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,885.41255,[M+FA]-,30.0,val,CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(=CCC4C3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)O[C@@H](C)[C@@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +499684,CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(=CCC4C3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)O[C@@H](C)[C@@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,885.41255,[M+FA]-,20.0,val,CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(=CCC4C3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)O[C@@H](C)[C@@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +499685,CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(=CCC4C3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)O[C@@H](C)[C@@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,885.41255,[M+FA]-,60.0,val,CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(=CCC4C3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)O[C@@H](C)[C@@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +499686,CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(=CCC4C3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)O[C@@H](C)[C@@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,885.41255,[M+FA]-,20.0,val,CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(=CCC4C3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)O[C@@H](C)[C@@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +499687,C=CC(C)(O)CC/C=C(\C)C(=O)O[C@@H]1[C@@H](O)[C@H](OC(C)(C=C)CC/C=C(\C)C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@H]1OC(=O)/C(C)=C/CCC(C)(O)C=C,839.40707,[M-H]-,20.0,val,C=CC(C)(O)CC/C=C(\C)C(=O)O[C@@H]1[C@@H](O)[C@H](OC(C)(C=C)CC/C=C(\C)C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@H]1OC(=O)/C(C)=C/CCC(C)(O)C=C +499688,C=CC(C)(O)CC/C=C(\C)C(=O)O[C@@H]1[C@@H](O)[C@H](OC(C)(C=C)CC/C=C(\C)C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@H]1OC(=O)/C(C)=C/CCC(C)(O)C=C,839.40707,[M-H]-,20.0,val,C=CC(C)(O)CC/C=C(\C)C(=O)O[C@@H]1[C@@H](O)[C@H](OC(C)(C=C)CC/C=C(\C)C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@H]1OC(=O)/C(C)=C/CCC(C)(O)C=C +499689,C=CC(C)(O)CC/C=C(\C)C(=O)O[C@@H]1[C@@H](O)[C@H](OC(C)(C=C)CC/C=C(\C)C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@H]1OC(=O)/C(C)=C/CCC(C)(O)C=C,839.40707,[M-H]-,60.0,val,C=CC(C)(O)CC/C=C(\C)C(=O)O[C@@H]1[C@@H](O)[C@H](OC(C)(C=C)CC/C=C(\C)C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@H]1OC(=O)/C(C)=C/CCC(C)(O)C=C +499690,C=CC(C)(O)CC/C=C(\C)C(=O)O[C@@H]1[C@@H](O)[C@H](OC(C)(C=C)CC/C=C(\C)C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@H]1OC(=O)/C(C)=C/CCC(C)(O)C=C,839.40707,[M-H]-,30.0,val,C=CC(C)(O)CC/C=C(\C)C(=O)O[C@@H]1[C@@H](O)[C@H](OC(C)(C=C)CC/C=C(\C)C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@H]1OC(=O)/C(C)=C/CCC(C)(O)C=C +499691,C=CC(C)(O)CC/C=C(\C)C(=O)O[C@@H]1[C@@H](O)[C@H](OC(C)(C=C)CC/C=C(\C)C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@H]1OC(=O)/C(C)=C/CCC(C)(O)C=C,885.41255,[M+FA]-,20.0,val,C=CC(C)(O)CC/C=C(\C)C(=O)O[C@@H]1[C@@H](O)[C@H](OC(C)(C=C)CC/C=C(\C)C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@H]1OC(=O)/C(C)=C/CCC(C)(O)C=C +499692,C=CC(C)(O)CC/C=C(\C)C(=O)O[C@@H]1[C@@H](O)[C@H](OC(C)(C=C)CC/C=C(\C)C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@H]1OC(=O)/C(C)=C/CCC(C)(O)C=C,885.41255,[M+FA]-,60.0,val,C=CC(C)(O)CC/C=C(\C)C(=O)O[C@@H]1[C@@H](O)[C@H](OC(C)(C=C)CC/C=C(\C)C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@H]1OC(=O)/C(C)=C/CCC(C)(O)C=C +499693,C=CC(C)(O)CC/C=C(\C)C(=O)O[C@@H]1[C@@H](O)[C@H](OC(C)(C=C)CC/C=C(\C)C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@H]1OC(=O)/C(C)=C/CCC(C)(O)C=C,885.41255,[M+FA]-,15.0,val,C=CC(C)(O)CC/C=C(\C)C(=O)O[C@@H]1[C@@H](O)[C@H](OC(C)(C=C)CC/C=C(\C)C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@H]1OC(=O)/C(C)=C/CCC(C)(O)C=C +499694,C=CC(C)(O)CC/C=C(\C)C(=O)O[C@@H]1[C@@H](O)[C@H](OC(C)(C=C)CC/C=C(\C)C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@H]1OC(=O)/C(C)=C/CCC(C)(O)C=C,885.41255,[M+FA]-,20.0,val,C=CC(C)(O)CC/C=C(\C)C(=O)O[C@@H]1[C@@H](O)[C@H](OC(C)(C=C)CC/C=C(\C)C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@H]1OC(=O)/C(C)=C/CCC(C)(O)C=C +499695,C=CC(C)(O)CC/C=C(\C)C(=O)O[C@@H]1[C@@H](O)[C@H](OC(C)(C=C)CC/C=C(\C)C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@H]1OC(=O)/C(C)=C/CCC(C)(O)C=C,885.41255,[M+FA]-,60.0,val,C=CC(C)(O)CC/C=C(\C)C(=O)O[C@@H]1[C@@H](O)[C@H](OC(C)(C=C)CC/C=C(\C)C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@H]1OC(=O)/C(C)=C/CCC(C)(O)C=C +499696,C=CC(C)(O)CC/C=C(\C)C(=O)O[C@@H]1[C@@H](O)[C@H](OC(C)(C=C)CC/C=C(\C)C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@H]1OC(=O)/C(C)=C/CCC(C)(O)C=C,885.41255,[M+FA]-,15.0,val,C=CC(C)(O)CC/C=C(\C)C(=O)O[C@@H]1[C@@H](O)[C@H](OC(C)(C=C)CC/C=C(\C)C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@H]1OC(=O)/C(C)=C/CCC(C)(O)C=C +499697,CO[C@@H]1CC(OC2CCC3(C)C(CCC45CCC(C6=CC(=O)OC6)C(C)(CCC43)C5=O)C2)O[C@H](C)[C@@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,885.41255,[M+FA]-,20.0,val,CO[C@@H]1CC(OC2CCC3(C)C(CCC45CCC(C6=CC(=O)OC6)C(C)(CCC43)C5=O)C2)O[C@H](C)[C@@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +499698,CO[C@@H]1CC(OC2CCC3(C)C(CCC45CCC(C6=CC(=O)OC6)C(C)(CCC43)C5=O)C2)O[C@H](C)[C@@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,885.41255,[M+FA]-,20.0,val,CO[C@@H]1CC(OC2CCC3(C)C(CCC45CCC(C6=CC(=O)OC6)C(C)(CCC43)C5=O)C2)O[C@H](C)[C@@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +499699,CO[C@@H]1CC(OC2CCC3(C)C(CCC45CCC(C6=CC(=O)OC6)C(C)(CCC43)C5=O)C2)O[C@H](C)[C@@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,885.41255,[M+FA]-,60.0,val,CO[C@@H]1CC(OC2CCC3(C)C(CCC45CCC(C6=CC(=O)OC6)C(C)(CCC43)C5=O)C2)O[C@H](C)[C@@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +499700,CO[C@@H]1CC(OC2CCC3(C)C(CCC45CCC(C6=CC(=O)OC6)C(C)(CCC43)C5=O)C2)O[C@H](C)[C@@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,885.41255,[M+FA]-,30.0,val,CO[C@@H]1CC(OC2CCC3(C)C(CCC45CCC(C6=CC(=O)OC6)C(C)(CCC43)C5=O)C2)O[C@H](C)[C@@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +499701,CO[C@@H]1CC(OC2CCC3(C)C(CCC45CCC(C6=CC(=O)OC6)C(C)(CCC43)C5=O)C2)O[C@H](C)[C@@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,885.41255,[M+FA]-,60.0,val,CO[C@@H]1CC(OC2CCC3(C)C(CCC45CCC(C6=CC(=O)OC6)C(C)(CCC43)C5=O)C2)O[C@H](C)[C@@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +499702,CO[C@@H]1CC(OC2CCC3(C)C(CCC45CCC(C6=CC(=O)OC6)C(C)(CCC43)C5=O)C2)O[C@H](C)[C@@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,885.41255,[M+FA]-,30.0,val,CO[C@@H]1CC(OC2CCC3(C)C(CCC45CCC(C6=CC(=O)OC6)C(C)(CCC43)C5=O)C2)O[C@H](C)[C@@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +499703,COC1CC(O[C@H]2CC[C@]3(C)C4CC[C@@]5(C)C(=O)[C@]4(CC[C@@H]3C2)CC[C@@H]5C2=CC(=O)OC2)OC(C)C1OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,885.41255,[M+FA]-,20.0,val,COC1CC(O[C@H]2CC[C@]3(C)C4CC[C@@]5(C)C(=O)[C@]4(CC[C@@H]3C2)CC[C@@H]5C2=CC(=O)OC2)OC(C)C1OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O +499704,COC1CC(O[C@H]2CC[C@]3(C)C4CC[C@@]5(C)C(=O)[C@]4(CC[C@@H]3C2)CC[C@@H]5C2=CC(=O)OC2)OC(C)C1OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,885.41255,[M+FA]-,20.0,val,COC1CC(O[C@H]2CC[C@]3(C)C4CC[C@@]5(C)C(=O)[C@]4(CC[C@@H]3C2)CC[C@@H]5C2=CC(=O)OC2)OC(C)C1OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O +499705,COC1CC(O[C@H]2CC[C@]3(C)C4CC[C@@]5(C)C(=O)[C@]4(CC[C@@H]3C2)CC[C@@H]5C2=CC(=O)OC2)OC(C)C1OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,885.41255,[M+FA]-,60.0,val,COC1CC(O[C@H]2CC[C@]3(C)C4CC[C@@]5(C)C(=O)[C@]4(CC[C@@H]3C2)CC[C@@H]5C2=CC(=O)OC2)OC(C)C1OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O +499706,COC1CC(O[C@H]2CC[C@]3(C)C4CC[C@@]5(C)C(=O)[C@]4(CC[C@@H]3C2)CC[C@@H]5C2=CC(=O)OC2)OC(C)C1OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,885.41255,[M+FA]-,30.0,val,COC1CC(O[C@H]2CC[C@]3(C)C4CC[C@@]5(C)C(=O)[C@]4(CC[C@@H]3C2)CC[C@@H]5C2=CC(=O)OC2)OC(C)C1OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O +499707,COC1CC(O[C@H]2CC[C@]3(C)C4CC[C@@]5(C)C(=O)[C@]4(CC[C@@H]3C2)CC[C@@H]5C2=CC(=O)OC2)OC(C)C1OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,885.41255,[M+FA]-,60.0,val,COC1CC(O[C@H]2CC[C@]3(C)C4CC[C@@]5(C)C(=O)[C@]4(CC[C@@H]3C2)CC[C@@H]5C2=CC(=O)OC2)OC(C)C1OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O +499708,COC1CC(O[C@H]2CC[C@]3(C)C4CC[C@@]5(C)C(=O)[C@]4(CC[C@@H]3C2)CC[C@@H]5C2=CC(=O)OC2)OC(C)C1OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,885.41255,[M+FA]-,30.0,val,COC1CC(O[C@H]2CC[C@]3(C)C4CC[C@@]5(C)C(=O)[C@]4(CC[C@@H]3C2)CC[C@@H]5C2=CC(=O)OC2)OC(C)C1OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O +499709,CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(=CCC4C3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)O[C@@H](C)[C@@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,858.44817,[M+NH4]+,20.0,val,CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(=CCC4C3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)O[C@@H](C)[C@@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +499710,CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(=CCC4C3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)O[C@@H](C)[C@@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,858.44817,[M+NH4]+,20.0,val,CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(=CCC4C3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)O[C@@H](C)[C@@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +499711,CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(=CCC4C3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)O[C@@H](C)[C@@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,858.44817,[M+NH4]+,60.0,val,CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(=CCC4C3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)O[C@@H](C)[C@@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +499712,CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(=CCC4C3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)O[C@@H](C)[C@@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,858.44817,[M+NH4]+,15.0,val,CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(=CCC4C3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)O[C@@H](C)[C@@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +499713,CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(=CCC4C3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)O[C@@H](C)[C@@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,858.44817,[M+NH4]+,20.0,val,CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(=CCC4C3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)O[C@@H](C)[C@@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +499714,CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(=CCC4C3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)O[C@@H](C)[C@@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,858.44817,[M+NH4]+,60.0,val,CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(=CCC4C3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)O[C@@H](C)[C@@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +499715,CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(=CCC4C3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)O[C@@H](C)[C@@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,858.44817,[M+NH4]+,15.0,val,CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(=CCC4C3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)O[C@@H](C)[C@@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +499716,CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(=CCC4C3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)O[C@@H](C)[C@@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,858.44817,[M+NH4]+,20.0,val,CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(=CCC4C3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)O[C@@H](C)[C@@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +499717,C=CC(C)(O)CC/C=C(\C)C(=O)O[C@@H]1[C@@H](O)[C@H](OC(C)(C=C)CC/C=C(\C)C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@H]1OC(=O)/C(C)=C/CCC(C)(O)C=C,841.42163,[M+H]+,20.0,val,C=CC(C)(O)CC/C=C(\C)C(=O)O[C@@H]1[C@@H](O)[C@H](OC(C)(C=C)CC/C=C(\C)C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@H]1OC(=O)/C(C)=C/CCC(C)(O)C=C +499718,C=CC(C)(O)CC/C=C(\C)C(=O)O[C@@H]1[C@@H](O)[C@H](OC(C)(C=C)CC/C=C(\C)C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@H]1OC(=O)/C(C)=C/CCC(C)(O)C=C,841.42163,[M+H]+,20.0,val,C=CC(C)(O)CC/C=C(\C)C(=O)O[C@@H]1[C@@H](O)[C@H](OC(C)(C=C)CC/C=C(\C)C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@H]1OC(=O)/C(C)=C/CCC(C)(O)C=C +499719,C=CC(C)(O)CC/C=C(\C)C(=O)O[C@@H]1[C@@H](O)[C@H](OC(C)(C=C)CC/C=C(\C)C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@H]1OC(=O)/C(C)=C/CCC(C)(O)C=C,841.42163,[M+H]+,60.0,val,C=CC(C)(O)CC/C=C(\C)C(=O)O[C@@H]1[C@@H](O)[C@H](OC(C)(C=C)CC/C=C(\C)C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@H]1OC(=O)/C(C)=C/CCC(C)(O)C=C +499720,C=CC(C)(O)CC/C=C(\C)C(=O)O[C@@H]1[C@@H](O)[C@H](OC(C)(C=C)CC/C=C(\C)C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@H]1OC(=O)/C(C)=C/CCC(C)(O)C=C,841.42163,[M+H]+,15.0,val,C=CC(C)(O)CC/C=C(\C)C(=O)O[C@@H]1[C@@H](O)[C@H](OC(C)(C=C)CC/C=C(\C)C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@H]1OC(=O)/C(C)=C/CCC(C)(O)C=C +499721,C=CC(C)(O)CC/C=C(\C)C(=O)O[C@@H]1[C@@H](O)[C@H](OC(C)(C=C)CC/C=C(\C)C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@H]1OC(=O)/C(C)=C/CCC(C)(O)C=C,841.42163,[M+H]+,20.0,val,C=CC(C)(O)CC/C=C(\C)C(=O)O[C@@H]1[C@@H](O)[C@H](OC(C)(C=C)CC/C=C(\C)C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@H]1OC(=O)/C(C)=C/CCC(C)(O)C=C +499722,C=CC(C)(O)CC/C=C(\C)C(=O)O[C@@H]1[C@@H](O)[C@H](OC(C)(C=C)CC/C=C(\C)C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@H]1OC(=O)/C(C)=C/CCC(C)(O)C=C,858.44817,[M+NH4]+,20.0,val,C=CC(C)(O)CC/C=C(\C)C(=O)O[C@@H]1[C@@H](O)[C@H](OC(C)(C=C)CC/C=C(\C)C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@H]1OC(=O)/C(C)=C/CCC(C)(O)C=C +499723,C=CC(C)(O)CC/C=C(\C)C(=O)O[C@@H]1[C@@H](O)[C@H](OC(C)(C=C)CC/C=C(\C)C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@H]1OC(=O)/C(C)=C/CCC(C)(O)C=C,858.44817,[M+NH4]+,20.0,val,C=CC(C)(O)CC/C=C(\C)C(=O)O[C@@H]1[C@@H](O)[C@H](OC(C)(C=C)CC/C=C(\C)C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@H]1OC(=O)/C(C)=C/CCC(C)(O)C=C +499724,C=CC(C)(O)CC/C=C(\C)C(=O)O[C@@H]1[C@@H](O)[C@H](OC(C)(C=C)CC/C=C(\C)C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@H]1OC(=O)/C(C)=C/CCC(C)(O)C=C,858.44817,[M+NH4]+,60.0,val,C=CC(C)(O)CC/C=C(\C)C(=O)O[C@@H]1[C@@H](O)[C@H](OC(C)(C=C)CC/C=C(\C)C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@H]1OC(=O)/C(C)=C/CCC(C)(O)C=C +499725,C=CC(C)(O)CC/C=C(\C)C(=O)O[C@@H]1[C@@H](O)[C@H](OC(C)(C=C)CC/C=C(\C)C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@H]1OC(=O)/C(C)=C/CCC(C)(O)C=C,858.44817,[M+NH4]+,15.0,val,C=CC(C)(O)CC/C=C(\C)C(=O)O[C@@H]1[C@@H](O)[C@H](OC(C)(C=C)CC/C=C(\C)C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@H]1OC(=O)/C(C)=C/CCC(C)(O)C=C +499726,C=CC(C)(O)CC/C=C(\C)C(=O)O[C@@H]1[C@@H](O)[C@H](OC(C)(C=C)CC/C=C(\C)C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@H]1OC(=O)/C(C)=C/CCC(C)(O)C=C,858.44817,[M+NH4]+,20.0,val,C=CC(C)(O)CC/C=C(\C)C(=O)O[C@@H]1[C@@H](O)[C@H](OC(C)(C=C)CC/C=C(\C)C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@H]1OC(=O)/C(C)=C/CCC(C)(O)C=C +499727,C=CC(C)(O)CC/C=C(\C)C(=O)O[C@@H]1[C@@H](O)[C@H](OC(C)(C=C)CC/C=C(\C)C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@H]1OC(=O)/C(C)=C/CCC(C)(O)C=C,858.44817,[M+NH4]+,60.0,val,C=CC(C)(O)CC/C=C(\C)C(=O)O[C@@H]1[C@@H](O)[C@H](OC(C)(C=C)CC/C=C(\C)C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@H]1OC(=O)/C(C)=C/CCC(C)(O)C=C +499728,C=CC(C)(O)CC/C=C(\C)C(=O)O[C@@H]1[C@@H](O)[C@H](OC(C)(C=C)CC/C=C(\C)C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@H]1OC(=O)/C(C)=C/CCC(C)(O)C=C,858.44817,[M+NH4]+,15.0,val,C=CC(C)(O)CC/C=C(\C)C(=O)O[C@@H]1[C@@H](O)[C@H](OC(C)(C=C)CC/C=C(\C)C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@H]1OC(=O)/C(C)=C/CCC(C)(O)C=C +499729,C=CC(C)(O)CC/C=C(\C)C(=O)O[C@@H]1[C@@H](O)[C@H](OC(C)(C=C)CC/C=C(\C)C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@H]1OC(=O)/C(C)=C/CCC(C)(O)C=C,858.44817,[M+NH4]+,20.0,val,C=CC(C)(O)CC/C=C(\C)C(=O)O[C@@H]1[C@@H](O)[C@H](OC(C)(C=C)CC/C=C(\C)C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@H]1OC(=O)/C(C)=C/CCC(C)(O)C=C +499730,CO[C@@H]1CC(OC2CCC3(C)C(CCC45CCC(C6=CC(=O)OC6)C(C)(CCC43)C5=O)C2)O[C@H](C)[C@@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,841.42163,[M+H]+,20.0,val,CO[C@@H]1CC(OC2CCC3(C)C(CCC45CCC(C6=CC(=O)OC6)C(C)(CCC43)C5=O)C2)O[C@H](C)[C@@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +499731,CO[C@@H]1CC(OC2CCC3(C)C(CCC45CCC(C6=CC(=O)OC6)C(C)(CCC43)C5=O)C2)O[C@H](C)[C@@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,841.42163,[M+H]+,20.0,val,CO[C@@H]1CC(OC2CCC3(C)C(CCC45CCC(C6=CC(=O)OC6)C(C)(CCC43)C5=O)C2)O[C@H](C)[C@@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +499732,CO[C@@H]1CC(OC2CCC3(C)C(CCC45CCC(C6=CC(=O)OC6)C(C)(CCC43)C5=O)C2)O[C@H](C)[C@@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,841.42163,[M+H]+,60.0,val,CO[C@@H]1CC(OC2CCC3(C)C(CCC45CCC(C6=CC(=O)OC6)C(C)(CCC43)C5=O)C2)O[C@H](C)[C@@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +499733,CO[C@@H]1CC(OC2CCC3(C)C(CCC45CCC(C6=CC(=O)OC6)C(C)(CCC43)C5=O)C2)O[C@H](C)[C@@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,841.42163,[M+H]+,30.0,val,CO[C@@H]1CC(OC2CCC3(C)C(CCC45CCC(C6=CC(=O)OC6)C(C)(CCC43)C5=O)C2)O[C@H](C)[C@@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +499734,CO[C@@H]1CC(OC2CCC3(C)C(CCC45CCC(C6=CC(=O)OC6)C(C)(CCC43)C5=O)C2)O[C@H](C)[C@@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,841.42163,[M+H]+,20.0,val,CO[C@@H]1CC(OC2CCC3(C)C(CCC45CCC(C6=CC(=O)OC6)C(C)(CCC43)C5=O)C2)O[C@H](C)[C@@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +499735,CO[C@@H]1CC(OC2CCC3(C)C(CCC45CCC(C6=CC(=O)OC6)C(C)(CCC43)C5=O)C2)O[C@H](C)[C@@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,858.44817,[M+NH4]+,20.0,val,CO[C@@H]1CC(OC2CCC3(C)C(CCC45CCC(C6=CC(=O)OC6)C(C)(CCC43)C5=O)C2)O[C@H](C)[C@@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +499736,CO[C@@H]1CC(OC2CCC3(C)C(CCC45CCC(C6=CC(=O)OC6)C(C)(CCC43)C5=O)C2)O[C@H](C)[C@@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,858.44817,[M+NH4]+,20.0,val,CO[C@@H]1CC(OC2CCC3(C)C(CCC45CCC(C6=CC(=O)OC6)C(C)(CCC43)C5=O)C2)O[C@H](C)[C@@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +499737,CO[C@@H]1CC(OC2CCC3(C)C(CCC45CCC(C6=CC(=O)OC6)C(C)(CCC43)C5=O)C2)O[C@H](C)[C@@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,858.44817,[M+NH4]+,60.0,val,CO[C@@H]1CC(OC2CCC3(C)C(CCC45CCC(C6=CC(=O)OC6)C(C)(CCC43)C5=O)C2)O[C@H](C)[C@@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +499738,CO[C@@H]1CC(OC2CCC3(C)C(CCC45CCC(C6=CC(=O)OC6)C(C)(CCC43)C5=O)C2)O[C@H](C)[C@@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,858.44817,[M+NH4]+,15.0,val,CO[C@@H]1CC(OC2CCC3(C)C(CCC45CCC(C6=CC(=O)OC6)C(C)(CCC43)C5=O)C2)O[C@H](C)[C@@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +499739,CO[C@@H]1CC(OC2CCC3(C)C(CCC45CCC(C6=CC(=O)OC6)C(C)(CCC43)C5=O)C2)O[C@H](C)[C@@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,858.44817,[M+NH4]+,20.0,val,CO[C@@H]1CC(OC2CCC3(C)C(CCC45CCC(C6=CC(=O)OC6)C(C)(CCC43)C5=O)C2)O[C@H](C)[C@@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +499740,CO[C@@H]1CC(OC2CCC3(C)C(CCC45CCC(C6=CC(=O)OC6)C(C)(CCC43)C5=O)C2)O[C@H](C)[C@@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,858.44817,[M+NH4]+,60.0,val,CO[C@@H]1CC(OC2CCC3(C)C(CCC45CCC(C6=CC(=O)OC6)C(C)(CCC43)C5=O)C2)O[C@H](C)[C@@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +499741,CO[C@@H]1CC(OC2CCC3(C)C(CCC45CCC(C6=CC(=O)OC6)C(C)(CCC43)C5=O)C2)O[C@H](C)[C@@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,858.44817,[M+NH4]+,15.0,val,CO[C@@H]1CC(OC2CCC3(C)C(CCC45CCC(C6=CC(=O)OC6)C(C)(CCC43)C5=O)C2)O[C@H](C)[C@@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +499742,CO[C@@H]1CC(OC2CCC3(C)C(CCC45CCC(C6=CC(=O)OC6)C(C)(CCC43)C5=O)C2)O[C@H](C)[C@@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,858.44817,[M+NH4]+,20.0,val,CO[C@@H]1CC(OC2CCC3(C)C(CCC45CCC(C6=CC(=O)OC6)C(C)(CCC43)C5=O)C2)O[C@H](C)[C@@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +499743,COC1CC(O[C@H]2CC[C@]3(C)C4CC[C@@]5(C)C(=O)[C@]4(CC[C@@H]3C2)CC[C@@H]5C2=CC(=O)OC2)OC(C)C1OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,858.44817,[M+NH4]+,20.0,val,COC1CC(O[C@H]2CC[C@]3(C)C4CC[C@@]5(C)C(=O)[C@]4(CC[C@@H]3C2)CC[C@@H]5C2=CC(=O)OC2)OC(C)C1OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O +499744,COC1CC(O[C@H]2CC[C@]3(C)C4CC[C@@]5(C)C(=O)[C@]4(CC[C@@H]3C2)CC[C@@H]5C2=CC(=O)OC2)OC(C)C1OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,858.44817,[M+NH4]+,20.0,val,COC1CC(O[C@H]2CC[C@]3(C)C4CC[C@@]5(C)C(=O)[C@]4(CC[C@@H]3C2)CC[C@@H]5C2=CC(=O)OC2)OC(C)C1OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O +499745,COC1CC(O[C@H]2CC[C@]3(C)C4CC[C@@]5(C)C(=O)[C@]4(CC[C@@H]3C2)CC[C@@H]5C2=CC(=O)OC2)OC(C)C1OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,858.44817,[M+NH4]+,60.0,val,COC1CC(O[C@H]2CC[C@]3(C)C4CC[C@@]5(C)C(=O)[C@]4(CC[C@@H]3C2)CC[C@@H]5C2=CC(=O)OC2)OC(C)C1OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O +499746,COC1CC(O[C@H]2CC[C@]3(C)C4CC[C@@]5(C)C(=O)[C@]4(CC[C@@H]3C2)CC[C@@H]5C2=CC(=O)OC2)OC(C)C1OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,858.44817,[M+NH4]+,30.0,val,COC1CC(O[C@H]2CC[C@]3(C)C4CC[C@@]5(C)C(=O)[C@]4(CC[C@@H]3C2)CC[C@@H]5C2=CC(=O)OC2)OC(C)C1OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O +499747,COC1CC(O[C@H]2CC[C@]3(C)C4CC[C@@]5(C)C(=O)[C@]4(CC[C@@H]3C2)CC[C@@H]5C2=CC(=O)OC2)OC(C)C1OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,858.44817,[M+NH4]+,20.0,val,COC1CC(O[C@H]2CC[C@]3(C)C4CC[C@@]5(C)C(=O)[C@]4(CC[C@@H]3C2)CC[C@@H]5C2=CC(=O)OC2)OC(C)C1OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O +499748,COC1CC(O[C@H]2CC[C@]3(C)C4CC[C@@]5(C)C(=O)[C@]4(CC[C@@H]3C2)CC[C@@H]5C2=CC(=O)OC2)OC(C)C1OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,858.44817,[M+NH4]+,60.0,val,COC1CC(O[C@H]2CC[C@]3(C)C4CC[C@@]5(C)C(=O)[C@]4(CC[C@@H]3C2)CC[C@@H]5C2=CC(=O)OC2)OC(C)C1OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O +499749,COC1CC(O[C@H]2CC[C@]3(C)C4CC[C@@]5(C)C(=O)[C@]4(CC[C@@H]3C2)CC[C@@H]5C2=CC(=O)OC2)OC(C)C1OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,858.44817,[M+NH4]+,30.0,val,COC1CC(O[C@H]2CC[C@]3(C)C4CC[C@@]5(C)C(=O)[C@]4(CC[C@@H]3C2)CC[C@@H]5C2=CC(=O)OC2)OC(C)C1OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O +499750,COC1CC(O[C@H]2CC[C@]3(C)C4CC[C@@]5(C)C(=O)[C@]4(CC[C@@H]3C2)CC[C@@H]5C2=CC(=O)OC2)OC(C)C1OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,858.44817,[M+NH4]+,20.0,val,COC1CC(O[C@H]2CC[C@]3(C)C4CC[C@@]5(C)C(=O)[C@]4(CC[C@@H]3C2)CC[C@@H]5C2=CC(=O)OC2)OC(C)C1OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O +499751,C/C=C(/C)C(=O)OC1C=C2C3C(C)C(C)C(OC(=O)C(C)C(C)O)CC3(C)CCC2(C)C2(C)CC(OC(C)=O)C3C(C)(C)C(O)C(=O)CC3(C)C12,757.45324,[M+FA]-,20.0,val,C/C=C(/C)C(=O)OC1C=C2C3C(C)C(C)C(OC(=O)C(C)C(C)O)CC3(C)CCC2(C)C2(C)CC(OC(C)=O)C3C(C)(C)C(O)C(=O)CC3(C)C12 +499752,C/C=C(/C)C(=O)OC1C=C2C3C(C)C(C)C(OC(=O)C(C)C(C)O)CC3(C)CCC2(C)C2(C)CC(OC(C)=O)C3C(C)(C)C(O)C(=O)CC3(C)C12,757.45324,[M+FA]-,60.0,val,C/C=C(/C)C(=O)OC1C=C2C3C(C)C(C)C(OC(=O)C(C)C(C)O)CC3(C)CCC2(C)C2(C)CC(OC(C)=O)C3C(C)(C)C(O)C(=O)CC3(C)C12 +499753,COC(=O)[C@@]1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6OC[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1,871.43329,[M+FA]-,20.0,val,COC(=O)[C@@]1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6OC[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1 +499754,COC(=O)[C@@]1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6OC[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1,871.43329,[M+FA]-,20.0,val,COC(=O)[C@@]1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6OC[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1 +499755,COC(=O)[C@@]1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6OC[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1,871.43329,[M+FA]-,60.0,val,COC(=O)[C@@]1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6OC[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1 +499756,C[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)[C@@H]2[C@]1(C)O,825.42781,[M-H]-,20.0,val,C[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)[C@@H]2[C@]1(C)O +499757,C[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)[C@@H]2[C@]1(C)O,825.42781,[M-H]-,20.0,val,C[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)[C@@H]2[C@]1(C)O +499758,C[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)[C@@H]2[C@]1(C)O,825.42781,[M-H]-,60.0,val,C[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)[C@@H]2[C@]1(C)O +499759,C[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)[C@@H]2[C@]1(C)O,825.42781,[M-H]-,20.0,val,C[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)[C@@H]2[C@]1(C)O +499760,C[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)[C@@H]2[C@]1(C)O,825.42781,[M-H]-,45.0,val,C[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)[C@@H]2[C@]1(C)O +499761,C[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)[C@@H]2[C@]1(C)O,825.42781,[M-H]-,60.0,val,C[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)[C@@H]2[C@]1(C)O +499762,C[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)[C@@H]2[C@]1(C)O,825.42781,[M-H]-,20.0,val,C[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)[C@@H]2[C@]1(C)O +499763,C[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)[C@@H]2[C@]1(C)O,825.42781,[M-H]-,45.0,val,C[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)[C@@H]2[C@]1(C)O +499764,CC1(C)CCC2(C(=O)OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C(=O)O)C5CCC43C)C2C1O,825.42781,[M-H]-,20.0,val,CC1(C)CCC2(C(=O)OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C(=O)O)C5CCC43C)C2C1O +499765,CC1(C)CCC2(C(=O)OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C(=O)O)C5CCC43C)C2C1O,825.42781,[M-H]-,20.0,val,CC1(C)CCC2(C(=O)OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C(=O)O)C5CCC43C)C2C1O +499766,CC1(C)CCC2(C(=O)OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C(=O)O)C5CCC43C)C2C1O,825.42781,[M-H]-,60.0,val,CC1(C)CCC2(C(=O)OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C(=O)O)C5CCC43C)C2C1O +499767,CC1(C)CCC2(C(=O)OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C(=O)O)C5CCC43C)C2C1O,825.42781,[M-H]-,45.0,val,CC1(C)CCC2(C(=O)OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C(=O)O)C5CCC43C)C2C1O +499768,CC1(C)CCC2(C(=O)OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C(=O)O)C5CCC43C)C2C1O,825.42781,[M-H]-,60.0,val,CC1(C)CCC2(C(=O)OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C(=O)O)C5CCC43C)C2C1O +499769,CC1(C)CCC2(C(=O)OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C(=O)O)C5CCC43C)C2C1O,825.42781,[M-H]-,45.0,val,CC1(C)CCC2(C(=O)OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C(=O)O)C5CCC43C)C2C1O +499770,CC1CCC2(C(=O)OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C(=O)O)C5CCC43C)C2C1(C)O,825.42781,[M-H]-,20.0,val,CC1CCC2(C(=O)OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C(=O)O)C5CCC43C)C2C1(C)O +499771,CC1CCC2(C(=O)OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C(=O)O)C5CCC43C)C2C1(C)O,825.42781,[M-H]-,20.0,val,CC1CCC2(C(=O)OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C(=O)O)C5CCC43C)C2C1(C)O +499772,CC1CCC2(C(=O)OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C(=O)O)C5CCC43C)C2C1(C)O,825.42781,[M-H]-,60.0,val,CC1CCC2(C(=O)OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C(=O)O)C5CCC43C)C2C1(C)O +499773,CC1CCC2(C(=O)OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C(=O)O)C5CCC43C)C2C1(C)O,825.42781,[M-H]-,30.0,val,CC1CCC2(C(=O)OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C(=O)O)C5CCC43C)C2C1(C)O +499774,CC1CCC2(C(=O)OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C(=O)O)C5CCC43C)C2C1(C)O,825.42781,[M-H]-,20.0,val,CC1CCC2(C(=O)OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C(=O)O)C5CCC43C)C2C1(C)O +499775,CC1CCC2(C(=O)OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C(=O)O)C5CCC43C)C2C1(C)O,825.42781,[M-H]-,60.0,val,CC1CCC2(C(=O)OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C(=O)O)C5CCC43C)C2C1(C)O +499776,CC1CCC2(C(=O)OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C(=O)O)C5CCC43C)C2C1(C)O,825.42781,[M-H]-,30.0,val,CC1CCC2(C(=O)OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C(=O)O)C5CCC43C)C2C1(C)O +499777,CC1CCC2(C(=O)OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C(=O)O)C5CCC43C)C2C1(C)O,825.42781,[M-H]-,20.0,val,CC1CCC2(C(=O)OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C(=O)O)C5CCC43C)C2C1(C)O +499778,CC1CCC2(C(=O)OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C(=O)O)C5CCC43C)C2C1(C)O,871.43329,[M+FA]-,20.0,val,CC1CCC2(C(=O)OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C(=O)O)C5CCC43C)C2C1(C)O +499779,CC1CCC2(C(=O)OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C(=O)O)C5CCC43C)C2C1(C)O,871.43329,[M+FA]-,60.0,val,CC1CCC2(C(=O)OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C(=O)O)C5CCC43C)C2C1(C)O +499780,CC1CCC2(C(=O)OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C(=O)O)C5CCC43C)C2C1(C)O,871.43329,[M+FA]-,20.0,val,CC1CCC2(C(=O)OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C(=O)O)C5CCC43C)C2C1(C)O +499781,CC1(C)CC[C@]2(C(=O)OC3OC(CO)C(O)C(O)C3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](OC6OC(C(=O)O)C(O)C(O)C6O)C(CO)(CO)C5CC[C@]43C)[C@@H]2C1,825.42781,[M-H]-,20.0,val,CC1(C)CC[C@]2(C(=O)OC3OC(CO)C(O)C(O)C3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](OC6OC(C(=O)O)C(O)C(O)C6O)C(CO)(CO)C5CC[C@]43C)[C@@H]2C1 +499782,CC1(C)CC[C@]2(C(=O)OC3OC(CO)C(O)C(O)C3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](OC6OC(C(=O)O)C(O)C(O)C6O)C(CO)(CO)C5CC[C@]43C)[C@@H]2C1,825.42781,[M-H]-,20.0,val,CC1(C)CC[C@]2(C(=O)OC3OC(CO)C(O)C(O)C3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](OC6OC(C(=O)O)C(O)C(O)C6O)C(CO)(CO)C5CC[C@]43C)[C@@H]2C1 +499783,CC1(C)CC[C@]2(C(=O)OC3OC(CO)C(O)C(O)C3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](OC6OC(C(=O)O)C(O)C(O)C6O)C(CO)(CO)C5CC[C@]43C)[C@@H]2C1,825.42781,[M-H]-,60.0,val,CC1(C)CC[C@]2(C(=O)OC3OC(CO)C(O)C(O)C3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](OC6OC(C(=O)O)C(O)C(O)C6O)C(CO)(CO)C5CC[C@]43C)[C@@H]2C1 +499784,CC1(C)CC[C@]2(C(=O)OC3OC(CO)C(O)C(O)C3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](OC6OC(C(=O)O)C(O)C(O)C6O)C(CO)(CO)C5CC[C@]43C)[C@@H]2C1,825.42781,[M-H]-,45.0,val,CC1(C)CC[C@]2(C(=O)OC3OC(CO)C(O)C(O)C3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](OC6OC(C(=O)O)C(O)C(O)C6O)C(CO)(CO)C5CC[C@]43C)[C@@H]2C1 +499785,CC1(C)CC[C@]2(C(=O)OC3OC(CO)C(O)C(O)C3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](OC6OC(C(=O)O)C(O)C(O)C6O)C(CO)(CO)C5CC[C@]43C)[C@@H]2C1,827.44236,[M+H]+,20.0,val,CC1(C)CC[C@]2(C(=O)OC3OC(CO)C(O)C(O)C3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](OC6OC(C(=O)O)C(O)C(O)C6O)C(CO)(CO)C5CC[C@]43C)[C@@H]2C1 +499786,CC1(C)CC[C@]2(C(=O)OC3OC(CO)C(O)C(O)C3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](OC6OC(C(=O)O)C(O)C(O)C6O)C(CO)(CO)C5CC[C@]43C)[C@@H]2C1,827.44236,[M+H]+,20.0,val,CC1(C)CC[C@]2(C(=O)OC3OC(CO)C(O)C(O)C3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](OC6OC(C(=O)O)C(O)C(O)C6O)C(CO)(CO)C5CC[C@]43C)[C@@H]2C1 +499787,CC1(C)CC[C@]2(C(=O)OC3OC(CO)C(O)C(O)C3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](OC6OC(C(=O)O)C(O)C(O)C6O)C(CO)(CO)C5CC[C@]43C)[C@@H]2C1,827.44236,[M+H]+,60.0,val,CC1(C)CC[C@]2(C(=O)OC3OC(CO)C(O)C(O)C3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](OC6OC(C(=O)O)C(O)C(O)C6O)C(CO)(CO)C5CC[C@]43C)[C@@H]2C1 +499788,CC1(C)CC[C@]2(C(=O)OC3OC(CO)C(O)C(O)C3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](OC6OC(C(=O)O)C(O)C(O)C6O)C(CO)(CO)C5CC[C@]43C)[C@@H]2C1,827.44236,[M+H]+,15.0,val,CC1(C)CC[C@]2(C(=O)OC3OC(CO)C(O)C(O)C3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](OC6OC(C(=O)O)C(O)C(O)C6O)C(CO)(CO)C5CC[C@]43C)[C@@H]2C1 +499789,CC1(C)CC[C@]2(C(=O)OC3OC(CO)C(O)C(O)C3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](OC6OC(C(=O)O)C(O)C(O)C6O)C(CO)(CO)C5CC[C@]43C)[C@@H]2C1,827.44236,[M+H]+,20.0,val,CC1(C)CC[C@]2(C(=O)OC3OC(CO)C(O)C(O)C3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](OC6OC(C(=O)O)C(O)C(O)C6O)C(CO)(CO)C5CC[C@]43C)[C@@H]2C1 +499790,CC1(C)CCC2(C(=O)OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C(=O)O)C5CCC43C)C2C1O,827.44236,[M+H]+,20.0,val,CC1(C)CCC2(C(=O)OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C(=O)O)C5CCC43C)C2C1O +499791,CC1(C)CCC2(C(=O)OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C(=O)O)C5CCC43C)C2C1O,827.44236,[M+H]+,20.0,val,CC1(C)CCC2(C(=O)OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C(=O)O)C5CCC43C)C2C1O +499792,CC1(C)CCC2(C(=O)OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C(=O)O)C5CCC43C)C2C1O,827.44236,[M+H]+,60.0,val,CC1(C)CCC2(C(=O)OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C(=O)O)C5CCC43C)C2C1O +499793,CC1(C)CCC2(C(=O)OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C(=O)O)C5CCC43C)C2C1O,827.44236,[M+H]+,15.0,val,CC1(C)CCC2(C(=O)OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C(=O)O)C5CCC43C)C2C1O +499794,CC1(C)CCC2(C(=O)OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C(=O)O)C5CCC43C)C2C1O,827.44236,[M+H]+,20.0,val,CC1(C)CCC2(C(=O)OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C(=O)O)C5CCC43C)C2C1O +499795,CC1(C)CCC2(C(=O)OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C(=O)O)C5CCC43C)C2C1O,844.46891,[M+NH4]+,20.0,val,CC1(C)CCC2(C(=O)OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C(=O)O)C5CCC43C)C2C1O +499796,CC1(C)CCC2(C(=O)OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C(=O)O)C5CCC43C)C2C1O,844.46891,[M+NH4]+,20.0,val,CC1(C)CCC2(C(=O)OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C(=O)O)C5CCC43C)C2C1O +499797,CC1(C)CCC2(C(=O)OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C(=O)O)C5CCC43C)C2C1O,844.46891,[M+NH4]+,60.0,val,CC1(C)CCC2(C(=O)OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C(=O)O)C5CCC43C)C2C1O +499798,CC1(C)CCC2(C(=O)OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C(=O)O)C5CCC43C)C2C1O,844.46891,[M+NH4]+,15.0,val,CC1(C)CCC2(C(=O)OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C(=O)O)C5CCC43C)C2C1O +499799,CC1(C)CCC2(C(=O)OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C(=O)O)C5CCC43C)C2C1O,844.46891,[M+NH4]+,20.0,val,CC1(C)CCC2(C(=O)OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C(=O)O)C5CCC43C)C2C1O +499800,CC1(C)CCC2(C(=O)OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C(=O)O)C5CCC43C)C2C1O,844.46891,[M+NH4]+,60.0,val,CC1(C)CCC2(C(=O)OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C(=O)O)C5CCC43C)C2C1O +499801,CC1(C)CCC2(C(=O)OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C(=O)O)C5CCC43C)C2C1O,844.46891,[M+NH4]+,15.0,val,CC1(C)CCC2(C(=O)OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C(=O)O)C5CCC43C)C2C1O +499802,CC1(C)CCC2(C(=O)OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C(=O)O)C5CCC43C)C2C1O,844.46891,[M+NH4]+,20.0,val,CC1(C)CCC2(C(=O)OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C(=O)O)C5CCC43C)C2C1O +499803,CC1CCC2(C(=O)OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C(=O)O)C5CCC43C)C2C1(C)O,844.46891,[M+NH4]+,20.0,val,CC1CCC2(C(=O)OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C(=O)O)C5CCC43C)C2C1(C)O +499804,CC1CCC2(C(=O)OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C(=O)O)C5CCC43C)C2C1(C)O,844.46891,[M+NH4]+,20.0,val,CC1CCC2(C(=O)OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C(=O)O)C5CCC43C)C2C1(C)O +499805,CC1CCC2(C(=O)OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C(=O)O)C5CCC43C)C2C1(C)O,844.46891,[M+NH4]+,60.0,val,CC1CCC2(C(=O)OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C(=O)O)C5CCC43C)C2C1(C)O +499806,CC1CCC2(C(=O)OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C(=O)O)C5CCC43C)C2C1(C)O,844.46891,[M+NH4]+,15.0,val,CC1CCC2(C(=O)OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C(=O)O)C5CCC43C)C2C1(C)O +499807,CC1CCC2(C(=O)OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C(=O)O)C5CCC43C)C2C1(C)O,844.46891,[M+NH4]+,20.0,val,CC1CCC2(C(=O)OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C(=O)O)C5CCC43C)C2C1(C)O +499808,CC1CCC2(C(=O)OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C(=O)O)C5CCC43C)C2C1(C)O,844.46891,[M+NH4]+,60.0,val,CC1CCC2(C(=O)OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C(=O)O)C5CCC43C)C2C1(C)O +499809,CC1CCC2(C(=O)OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C(=O)O)C5CCC43C)C2C1(C)O,844.46891,[M+NH4]+,15.0,val,CC1CCC2(C(=O)OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C(=O)O)C5CCC43C)C2C1(C)O +499810,CC1CCC2(C(=O)OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C(=O)O)C5CCC43C)C2C1(C)O,844.46891,[M+NH4]+,20.0,val,CC1CCC2(C(=O)OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C(=O)O)C5CCC43C)C2C1(C)O +499811,C[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)[C@@H]2[C@]1(C)O,827.44236,[M+H]+,20.0,val,C[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)[C@@H]2[C@]1(C)O +499812,C[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)[C@@H]2[C@]1(C)O,827.44236,[M+H]+,20.0,val,C[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)[C@@H]2[C@]1(C)O +499813,C[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)[C@@H]2[C@]1(C)O,827.44236,[M+H]+,60.0,val,C[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)[C@@H]2[C@]1(C)O +499814,C[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)[C@@H]2[C@]1(C)O,827.44236,[M+H]+,15.0,val,C[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)[C@@H]2[C@]1(C)O +499815,C[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)[C@@H]2[C@]1(C)O,827.44236,[M+H]+,20.0,val,C[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)[C@@H]2[C@]1(C)O +499816,C[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)[C@@H]2[C@]1(C)O,844.46891,[M+NH4]+,20.0,val,C[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)[C@@H]2[C@]1(C)O +499817,C[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)[C@@H]2[C@]1(C)O,844.46891,[M+NH4]+,20.0,val,C[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)[C@@H]2[C@]1(C)O +499818,C[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)[C@@H]2[C@]1(C)O,844.46891,[M+NH4]+,60.0,val,C[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)[C@@H]2[C@]1(C)O +499819,C[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)[C@@H]2[C@]1(C)O,844.46891,[M+NH4]+,15.0,val,C[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)[C@@H]2[C@]1(C)O +499820,C[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)[C@@H]2[C@]1(C)O,844.46891,[M+NH4]+,20.0,val,C[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)[C@@H]2[C@]1(C)O +499821,C[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)[C@@H]2[C@]1(C)O,844.46891,[M+NH4]+,60.0,val,C[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)[C@@H]2[C@]1(C)O +499822,C[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)[C@@H]2[C@]1(C)O,844.46891,[M+NH4]+,15.0,val,C[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)[C@@H]2[C@]1(C)O +499823,C[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)[C@@H]2[C@]1(C)O,844.46891,[M+NH4]+,20.0,val,C[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)[C@@H]2[C@]1(C)O +499824,OC[C@H]1O[C@@](CO)(OC[C@@]2(OC[C@@]3(OC[C@@]4(OC[C@@]5(OC[C@@]6(O[C@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)O[C@H](CO)[C@@H](O)[C@@H]6O)O[C@H](CO)[C@@H](O)[C@@H]5O)O[C@H](CO)[C@@H](O)[C@@H]4O)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O,1151.37305,[M-H]-,20.0,val,OC[C@H]1O[C@@](CO)(OC[C@@]2(OC[C@@]3(OC[C@@]4(OC[C@@]5(OC[C@@]6(O[C@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)O[C@H](CO)[C@@H](O)[C@@H]6O)O[C@H](CO)[C@@H](O)[C@@H]5O)O[C@H](CO)[C@@H](O)[C@@H]4O)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O +499825,OC[C@H]1O[C@@](CO)(OC[C@@]2(OC[C@@]3(OC[C@@]4(OC[C@@]5(OC[C@@]6(O[C@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)O[C@H](CO)[C@@H](O)[C@@H]6O)O[C@H](CO)[C@@H](O)[C@@H]5O)O[C@H](CO)[C@@H](O)[C@@H]4O)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O,1151.37305,[M-H]-,20.0,val,OC[C@H]1O[C@@](CO)(OC[C@@]2(OC[C@@]3(OC[C@@]4(OC[C@@]5(OC[C@@]6(O[C@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)O[C@H](CO)[C@@H](O)[C@@H]6O)O[C@H](CO)[C@@H](O)[C@@H]5O)O[C@H](CO)[C@@H](O)[C@@H]4O)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O +499826,OC[C@H]1O[C@@](CO)(OC[C@@]2(OC[C@@]3(OC[C@@]4(OC[C@@]5(OC[C@@]6(O[C@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)O[C@H](CO)[C@@H](O)[C@@H]6O)O[C@H](CO)[C@@H](O)[C@@H]5O)O[C@H](CO)[C@@H](O)[C@@H]4O)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O,1151.37305,[M-H]-,45.0,val,OC[C@H]1O[C@@](CO)(OC[C@@]2(OC[C@@]3(OC[C@@]4(OC[C@@]5(OC[C@@]6(O[C@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)O[C@H](CO)[C@@H](O)[C@@H]6O)O[C@H](CO)[C@@H](O)[C@@H]5O)O[C@H](CO)[C@@H](O)[C@@H]4O)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O +499827,OC[C@H]1O[C@@](CO)(OC[C@@]2(OC[C@@]3(OC[C@@]4(OC[C@@]5(OC[C@@]6(O[C@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)O[C@H](CO)[C@@H](O)[C@@H]6O)O[C@H](CO)[C@@H](O)[C@@H]5O)O[C@H](CO)[C@@H](O)[C@@H]4O)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O,1151.37305,[M-H]-,60.0,val,OC[C@H]1O[C@@](CO)(OC[C@@]2(OC[C@@]3(OC[C@@]4(OC[C@@]5(OC[C@@]6(O[C@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)O[C@H](CO)[C@@H](O)[C@@H]6O)O[C@H](CO)[C@@H](O)[C@@H]5O)O[C@H](CO)[C@@H](O)[C@@H]4O)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O +499828,OC[C@H]1O[C@@](CO)(OC[C@@]2(OC[C@@]3(OC[C@@]4(OC[C@@]5(OC[C@@]6(O[C@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)O[C@H](CO)[C@@H](O)[C@@H]6O)O[C@H](CO)[C@@H](O)[C@@H]5O)O[C@H](CO)[C@@H](O)[C@@H]4O)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O,1197.37853,[M+FA]-,20.0,val,OC[C@H]1O[C@@](CO)(OC[C@@]2(OC[C@@]3(OC[C@@]4(OC[C@@]5(OC[C@@]6(O[C@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)O[C@H](CO)[C@@H](O)[C@@H]6O)O[C@H](CO)[C@@H](O)[C@@H]5O)O[C@H](CO)[C@@H](O)[C@@H]4O)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O +499829,OC[C@H]1O[C@@](CO)(OC[C@@]2(OC[C@@]3(OC[C@@]4(OC[C@@]5(OC[C@@]6(O[C@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)O[C@H](CO)[C@@H](O)[C@@H]6O)O[C@H](CO)[C@@H](O)[C@@H]5O)O[C@H](CO)[C@@H](O)[C@@H]4O)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O,1197.37853,[M+FA]-,60.0,val,OC[C@H]1O[C@@](CO)(OC[C@@]2(OC[C@@]3(OC[C@@]4(OC[C@@]5(OC[C@@]6(O[C@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)O[C@H](CO)[C@@H](O)[C@@H]6O)O[C@H](CO)[C@@H](O)[C@@H]5O)O[C@H](CO)[C@@H](O)[C@@H]4O)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O +499830,OC[C@H]1O[C@@](CO)(OC[C@@]2(OC[C@@]3(OC[C@@]4(OC[C@@]5(OC[C@@]6(O[C@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)O[C@H](CO)[C@@H](O)[C@@H]6O)O[C@H](CO)[C@@H](O)[C@@H]5O)O[C@H](CO)[C@@H](O)[C@@H]4O)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O,1197.37853,[M+FA]-,60.0,val,OC[C@H]1O[C@@](CO)(OC[C@@]2(OC[C@@]3(OC[C@@]4(OC[C@@]5(OC[C@@]6(O[C@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)O[C@H](CO)[C@@H](O)[C@@H]6O)O[C@H](CO)[C@@H](O)[C@@H]5O)O[C@H](CO)[C@@H](O)[C@@H]4O)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O +499831,OC[C@H]1O[C@@](CO)(OC[C@@]2(OC[C@@]3(OC[C@@]4(OC[C@@]5(OC[C@@]6(O[C@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)O[C@H](CO)[C@@H](O)[C@@H]6O)O[C@H](CO)[C@@H](O)[C@@H]5O)O[C@H](CO)[C@@H](O)[C@@H]4O)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O,1170.41415,[M+NH4]+,20.0,val,OC[C@H]1O[C@@](CO)(OC[C@@]2(OC[C@@]3(OC[C@@]4(OC[C@@]5(OC[C@@]6(O[C@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)O[C@H](CO)[C@@H](O)[C@@H]6O)O[C@H](CO)[C@@H](O)[C@@H]5O)O[C@H](CO)[C@@H](O)[C@@H]4O)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O +499832,OC[C@H]1O[C@@](CO)(OC[C@@]2(OC[C@@]3(OC[C@@]4(OC[C@@]5(OC[C@@]6(O[C@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)O[C@H](CO)[C@@H](O)[C@@H]6O)O[C@H](CO)[C@@H](O)[C@@H]5O)O[C@H](CO)[C@@H](O)[C@@H]4O)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O,1170.41415,[M+NH4]+,20.0,val,OC[C@H]1O[C@@](CO)(OC[C@@]2(OC[C@@]3(OC[C@@]4(OC[C@@]5(OC[C@@]6(O[C@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)O[C@H](CO)[C@@H](O)[C@@H]6O)O[C@H](CO)[C@@H](O)[C@@H]5O)O[C@H](CO)[C@@H](O)[C@@H]4O)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O +499833,OC[C@H]1O[C@@](CO)(OC[C@@]2(OC[C@@]3(OC[C@@]4(OC[C@@]5(OC[C@@]6(O[C@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)O[C@H](CO)[C@@H](O)[C@@H]6O)O[C@H](CO)[C@@H](O)[C@@H]5O)O[C@H](CO)[C@@H](O)[C@@H]4O)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O,1170.41415,[M+NH4]+,60.0,val,OC[C@H]1O[C@@](CO)(OC[C@@]2(OC[C@@]3(OC[C@@]4(OC[C@@]5(OC[C@@]6(O[C@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)O[C@H](CO)[C@@H](O)[C@@H]6O)O[C@H](CO)[C@@H](O)[C@@H]5O)O[C@H](CO)[C@@H](O)[C@@H]4O)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O +499834,OC[C@H]1O[C@@](CO)(OC[C@@]2(OC[C@@]3(OC[C@@]4(OC[C@@]5(OC[C@@]6(O[C@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)O[C@H](CO)[C@@H](O)[C@@H]6O)O[C@H](CO)[C@@H](O)[C@@H]5O)O[C@H](CO)[C@@H](O)[C@@H]4O)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O,1170.41415,[M+NH4]+,15.0,val,OC[C@H]1O[C@@](CO)(OC[C@@]2(OC[C@@]3(OC[C@@]4(OC[C@@]5(OC[C@@]6(O[C@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)O[C@H](CO)[C@@H](O)[C@@H]6O)O[C@H](CO)[C@@H](O)[C@@H]5O)O[C@H](CO)[C@@H](O)[C@@H]4O)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O +499835,OC[C@H]1O[C@@](CO)(OC[C@@]2(OC[C@@]3(OC[C@@]4(OC[C@@]5(OC[C@@]6(O[C@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)O[C@H](CO)[C@@H](O)[C@@H]6O)O[C@H](CO)[C@@H](O)[C@@H]5O)O[C@H](CO)[C@@H](O)[C@@H]4O)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O,1170.41415,[M+NH4]+,20.0,val,OC[C@H]1O[C@@](CO)(OC[C@@]2(OC[C@@]3(OC[C@@]4(OC[C@@]5(OC[C@@]6(O[C@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)O[C@H](CO)[C@@H](O)[C@@H]6O)O[C@H](CO)[C@@H](O)[C@@H]5O)O[C@H](CO)[C@@H](O)[C@@H]4O)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O +499836,OC[C@H]1O[C@@](CO)(OC[C@@]2(OC[C@@]3(OC[C@@]4(OC[C@@]5(OC[C@@]6(O[C@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)O[C@H](CO)[C@@H](O)[C@@H]6O)O[C@H](CO)[C@@H](O)[C@@H]5O)O[C@H](CO)[C@@H](O)[C@@H]4O)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O,1175.36955,[M+Na]+,20.0,val,OC[C@H]1O[C@@](CO)(OC[C@@]2(OC[C@@]3(OC[C@@]4(OC[C@@]5(OC[C@@]6(O[C@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)O[C@H](CO)[C@@H](O)[C@@H]6O)O[C@H](CO)[C@@H](O)[C@@H]5O)O[C@H](CO)[C@@H](O)[C@@H]4O)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O +499837,OC[C@H]1O[C@@](CO)(OC[C@@]2(OC[C@@]3(OC[C@@]4(OC[C@@]5(OC[C@@]6(O[C@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)O[C@H](CO)[C@@H](O)[C@@H]6O)O[C@H](CO)[C@@H](O)[C@@H]5O)O[C@H](CO)[C@@H](O)[C@@H]4O)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O,1175.36955,[M+Na]+,20.0,val,OC[C@H]1O[C@@](CO)(OC[C@@]2(OC[C@@]3(OC[C@@]4(OC[C@@]5(OC[C@@]6(O[C@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)O[C@H](CO)[C@@H](O)[C@@H]6O)O[C@H](CO)[C@@H](O)[C@@H]5O)O[C@H](CO)[C@@H](O)[C@@H]4O)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O +499838,OC[C@H]1O[C@@](CO)(OC[C@@]2(OC[C@@]3(OC[C@@]4(OC[C@@]5(OC[C@@]6(O[C@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)O[C@H](CO)[C@@H](O)[C@@H]6O)O[C@H](CO)[C@@H](O)[C@@H]5O)O[C@H](CO)[C@@H](O)[C@@H]4O)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O,1175.36955,[M+Na]+,45.0,val,OC[C@H]1O[C@@](CO)(OC[C@@]2(OC[C@@]3(OC[C@@]4(OC[C@@]5(OC[C@@]6(O[C@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)O[C@H](CO)[C@@H](O)[C@@H]6O)O[C@H](CO)[C@@H](O)[C@@H]5O)O[C@H](CO)[C@@H](O)[C@@H]4O)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O +499839,OC[C@H]1O[C@@](CO)(OC[C@@]2(OC[C@@]3(OC[C@@]4(OC[C@@]5(OC[C@@]6(O[C@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)O[C@H](CO)[C@@H](O)[C@@H]6O)O[C@H](CO)[C@@H](O)[C@@H]5O)O[C@H](CO)[C@@H](O)[C@@H]4O)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O,1175.36955,[M+Na]+,60.0,val,OC[C@H]1O[C@@](CO)(OC[C@@]2(OC[C@@]3(OC[C@@]4(OC[C@@]5(OC[C@@]6(O[C@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)O[C@H](CO)[C@@H](O)[C@@H]6O)O[C@H](CO)[C@@H](O)[C@@H]5O)O[C@H](CO)[C@@H](O)[C@@H]4O)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O +499840,CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(N)=O)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1,754.41743,[M+H]+,20.0,val,CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(N)=O)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1 +499841,CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(N)=O)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1,754.41743,[M+H]+,20.0,val,CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(N)=O)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1 +499842,CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(N)=O)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1,754.41743,[M+H]+,45.0,val,CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(N)=O)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1 +499843,CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(N)=O)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1,754.41743,[M+H]+,60.0,val,CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(N)=O)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1 +499844,CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(N)=O)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1,754.41743,[M+H]+,20.0,val,CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(N)=O)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1 +499845,CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(N)=O)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1,754.41743,[M+H]+,60.0,val,CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(N)=O)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1 +499846,CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(N)=O)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1,754.41743,[M+H]+,45.0,val,CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(N)=O)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1 +499847,CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(N)=O)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1,754.41743,[M+H]+,20.0,val,CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(N)=O)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1 +499848,CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,854.44629,[M+FA]-,20.0,val,CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC +499849,CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,854.44629,[M+FA]-,20.0,val,CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC +499850,CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,854.44629,[M+FA]-,60.0,val,CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC +499851,CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,854.44629,[M+FA]-,15.0,val,CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC +499852,CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,854.44629,[M+FA]-,20.0,val,CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC +499853,CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,854.44629,[M+FA]-,60.0,val,CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC +499854,CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,854.44629,[M+FA]-,15.0,val,CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC +499855,CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,854.44629,[M+FA]-,20.0,val,CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC +499856,CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,774.43425,[M+H-2H2O]+,20.0,val,CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC +499857,CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,774.43425,[M+H-2H2O]+,60.0,val,CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC +499858,CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,774.43425,[M+H-2H2O]+,30.0,val,CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC +499859,CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,774.43425,[M+H-2H2O]+,20.0,val,CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC +499860,CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,792.44481,[M+H-H2O]+,20.0,val,CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC +499861,CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,792.44481,[M+H-H2O]+,20.0,val,CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC +499862,CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,792.44481,[M+H-H2O]+,60.0,val,CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC +499863,CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,792.44481,[M+H-H2O]+,15.0,val,CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC +499864,CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,792.44481,[M+H-H2O]+,20.0,val,CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC +499865,CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,792.44481,[M+H-H2O]+,60.0,val,CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC +499866,CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,792.44481,[M+H-H2O]+,15.0,val,CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC +499867,CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,792.44481,[M+H-H2O]+,20.0,val,CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC +499868,CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,810.45537,[M+H]+,20.0,val,CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC +499869,CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,810.45537,[M+H]+,20.0,val,CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC +499870,CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,810.45537,[M+H]+,60.0,val,CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC +499871,CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,810.45537,[M+H]+,15.0,val,CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC +499872,CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,810.45537,[M+H]+,20.0,val,CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC +499873,CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,827.48191,[M+NH4]+,20.0,val,CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC +499874,CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,827.48191,[M+NH4]+,60.0,val,CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC +499875,CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,827.48191,[M+NH4]+,20.0,val,CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC +499876,CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,827.48191,[M+NH4]+,60.0,val,CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC +499877,CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,827.48191,[M+NH4]+,20.0,val,CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC +499878,CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,832.43731,[M+Na]+,20.0,val,CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC +499879,CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,832.43731,[M+Na]+,20.0,val,CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC +499880,CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,832.43731,[M+Na]+,45.0,val,CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC +499881,CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,832.43731,[M+Na]+,45.0,val,CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC +499882,CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,808.44081,[M-H]-,30.0,val,CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC +499883,CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,854.44629,[M+FA]-,20.0,val,CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC +499884,CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,854.44629,[M+FA]-,20.0,val,CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC +499885,CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,854.44629,[M+FA]-,60.0,val,CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC +499886,CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,854.44629,[M+FA]-,15.0,val,CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC +499887,CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,854.44629,[M+FA]-,20.0,val,CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC +499888,CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,854.44629,[M+FA]-,60.0,val,CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC +499889,CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,854.44629,[M+FA]-,15.0,val,CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC +499890,CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,854.44629,[M+FA]-,20.0,val,CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC +499891,CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,774.43425,[M+H-2H2O]+,20.0,val,CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC +499892,CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,774.43425,[M+H-2H2O]+,60.0,val,CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC +499893,CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,774.43425,[M+H-2H2O]+,30.0,val,CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC +499894,CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,792.44481,[M+H-H2O]+,20.0,val,CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC +499895,CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,792.44481,[M+H-H2O]+,20.0,val,CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC +499896,CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,792.44481,[M+H-H2O]+,60.0,val,CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC +499897,CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,792.44481,[M+H-H2O]+,30.0,val,CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC +499898,CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,792.44481,[M+H-H2O]+,20.0,val,CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC +499899,CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,792.44481,[M+H-H2O]+,60.0,val,CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC +499900,CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,792.44481,[M+H-H2O]+,20.0,val,CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC +499901,CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,810.45537,[M+H]+,20.0,val,CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC +499902,CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,810.45537,[M+H]+,20.0,val,CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC +499903,CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,810.45537,[M+H]+,60.0,val,CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC +499904,CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,810.45537,[M+H]+,15.0,val,CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC +499905,CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,810.45537,[M+H]+,20.0,val,CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC +499906,CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,810.45537,[M+H]+,60.0,val,CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC +499907,CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,810.45537,[M+H]+,15.0,val,CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC +499908,CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,810.45537,[M+H]+,20.0,val,CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC +499909,CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,827.48191,[M+NH4]+,20.0,val,CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC +499910,CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,827.48191,[M+NH4]+,20.0,val,CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC +499911,CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,827.48191,[M+NH4]+,60.0,val,CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC +499912,CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,827.48191,[M+NH4]+,15.0,val,CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC +499913,CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,827.48191,[M+NH4]+,20.0,val,CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC +499914,CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,827.48191,[M+NH4]+,60.0,val,CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC +499915,CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,827.48191,[M+NH4]+,15.0,val,CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC +499916,CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,832.43731,[M+Na]+,20.0,val,CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC +499917,CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,832.43731,[M+Na]+,30.0,val,CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC +499918,CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,832.43731,[M+Na]+,30.0,val,CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC +499919,COC1CC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)C(OC(C)=O)CC43O)C2)OC(C)C1OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,945.43368,[M+FA]-,20.0,val,COC1CC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)C(OC(C)=O)CC43O)C2)OC(C)C1OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O +499920,COC1CC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)C(OC(C)=O)CC43O)C2)OC(C)C1OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,945.43368,[M+FA]-,60.0,val,COC1CC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)C(OC(C)=O)CC43O)C2)OC(C)C1OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O +499921,COC1CC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)C(OC(C)=O)CC43O)C2)OC(C)C1OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,945.43368,[M+FA]-,60.0,val,COC1CC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)C(OC(C)=O)CC43O)C2)OC(C)C1OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O +499922,CO[C@@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(CCC4C3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)[C@@H](OC(C)=O)CC43O)C2)O[C@H](C)[C@@H]1O[C@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,945.43368,[M+FA]-,20.0,val,CO[C@@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(CCC4C3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)[C@@H](OC(C)=O)CC43O)C2)O[C@H](C)[C@@H]1O[C@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +499923,CO[C@@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(CCC4C3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)[C@@H](OC(C)=O)CC43O)C2)O[C@H](C)[C@@H]1O[C@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,945.43368,[M+FA]-,20.0,val,CO[C@@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(CCC4C3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)[C@@H](OC(C)=O)CC43O)C2)O[C@H](C)[C@@H]1O[C@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +499924,CO[C@@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(CCC4C3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)[C@@H](OC(C)=O)CC43O)C2)O[C@H](C)[C@@H]1O[C@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,945.43368,[M+FA]-,60.0,val,CO[C@@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(CCC4C3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)[C@@H](OC(C)=O)CC43O)C2)O[C@H](C)[C@@H]1O[C@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +499925,CO[C@@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(CCC4C3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)[C@@H](OC(C)=O)CC43O)C2)O[C@H](C)[C@@H]1O[C@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,945.43368,[M+FA]-,30.0,val,CO[C@@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(CCC4C3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)[C@@H](OC(C)=O)CC43O)C2)O[C@H](C)[C@@H]1O[C@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +499926,CO[C@@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(CCC4C3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)[C@@H](OC(C)=O)CC43O)C2)O[C@H](C)[C@@H]1O[C@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,945.43368,[M+FA]-,60.0,val,CO[C@@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(CCC4C3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)[C@@H](OC(C)=O)CC43O)C2)O[C@H](C)[C@@H]1O[C@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +499927,CO[C@@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(CCC4C3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)[C@@H](OC(C)=O)CC43O)C2)O[C@H](C)[C@@H]1O[C@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,945.43368,[M+FA]-,30.0,val,CO[C@@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(CCC4C3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)[C@@H](OC(C)=O)CC43O)C2)O[C@H](C)[C@@H]1O[C@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +499928,CO[C@@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(CCC4C3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)[C@@H](OC(C)=O)CC43O)C2)O[C@H](C)[C@@H]1O[C@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,918.4693,[M+NH4]+,20.0,val,CO[C@@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(CCC4C3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)[C@@H](OC(C)=O)CC43O)C2)O[C@H](C)[C@@H]1O[C@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +499929,CO[C@@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(CCC4C3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)[C@@H](OC(C)=O)CC43O)C2)O[C@H](C)[C@@H]1O[C@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,918.4693,[M+NH4]+,20.0,val,CO[C@@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(CCC4C3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)[C@@H](OC(C)=O)CC43O)C2)O[C@H](C)[C@@H]1O[C@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +499930,CO[C@@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(CCC4C3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)[C@@H](OC(C)=O)CC43O)C2)O[C@H](C)[C@@H]1O[C@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,918.4693,[M+NH4]+,60.0,val,CO[C@@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(CCC4C3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)[C@@H](OC(C)=O)CC43O)C2)O[C@H](C)[C@@H]1O[C@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +499931,CO[C@@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(CCC4C3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)[C@@H](OC(C)=O)CC43O)C2)O[C@H](C)[C@@H]1O[C@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,918.4693,[M+NH4]+,15.0,val,CO[C@@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(CCC4C3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)[C@@H](OC(C)=O)CC43O)C2)O[C@H](C)[C@@H]1O[C@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +499932,CO[C@@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(CCC4C3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)[C@@H](OC(C)=O)CC43O)C2)O[C@H](C)[C@@H]1O[C@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,918.4693,[M+NH4]+,20.0,val,CO[C@@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(CCC4C3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)[C@@H](OC(C)=O)CC43O)C2)O[C@H](C)[C@@H]1O[C@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +499933,CO[C@@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(CCC4C3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)[C@@H](OC(C)=O)CC43O)C2)O[C@H](C)[C@@H]1O[C@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,918.4693,[M+NH4]+,60.0,val,CO[C@@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(CCC4C3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)[C@@H](OC(C)=O)CC43O)C2)O[C@H](C)[C@@H]1O[C@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +499934,CO[C@@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(CCC4C3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)[C@@H](OC(C)=O)CC43O)C2)O[C@H](C)[C@@H]1O[C@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,918.4693,[M+NH4]+,15.0,val,CO[C@@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(CCC4C3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)[C@@H](OC(C)=O)CC43O)C2)O[C@H](C)[C@@H]1O[C@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +499935,CO[C@@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(CCC4C3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)[C@@H](OC(C)=O)CC43O)C2)O[C@H](C)[C@@H]1O[C@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,918.4693,[M+NH4]+,20.0,val,CO[C@@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(CCC4C3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)[C@@H](OC(C)=O)CC43O)C2)O[C@H](C)[C@@H]1O[C@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O +499936,COC1CC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)C(OC(C)=O)CC43O)C2)OC(C)C1OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,918.4693,[M+NH4]+,20.0,val,COC1CC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)C(OC(C)=O)CC43O)C2)OC(C)C1OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O +499937,COC1CC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)C(OC(C)=O)CC43O)C2)OC(C)C1OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,918.4693,[M+NH4]+,20.0,val,COC1CC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)C(OC(C)=O)CC43O)C2)OC(C)C1OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O +499938,COC1CC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)C(OC(C)=O)CC43O)C2)OC(C)C1OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,918.4693,[M+NH4]+,60.0,val,COC1CC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)C(OC(C)=O)CC43O)C2)OC(C)C1OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O +499939,COC1CC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)C(OC(C)=O)CC43O)C2)OC(C)C1OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,918.4693,[M+NH4]+,15.0,val,COC1CC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)C(OC(C)=O)CC43O)C2)OC(C)C1OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O +499940,COC1CC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)C(OC(C)=O)CC43O)C2)OC(C)C1OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,918.4693,[M+NH4]+,20.0,val,COC1CC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)C(OC(C)=O)CC43O)C2)OC(C)C1OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O +499941,COC1CC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)C(OC(C)=O)CC43O)C2)OC(C)C1OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,918.4693,[M+NH4]+,60.0,val,COC1CC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)C(OC(C)=O)CC43O)C2)OC(C)C1OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O +499942,COC1CC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)C(OC(C)=O)CC43O)C2)OC(C)C1OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,918.4693,[M+NH4]+,15.0,val,COC1CC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)C(OC(C)=O)CC43O)C2)OC(C)C1OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O +499943,COC1CC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)C(OC(C)=O)CC43O)C2)OC(C)C1OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,918.4693,[M+NH4]+,20.0,val,COC1CC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)C(OC(C)=O)CC43O)C2)OC(C)C1OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O +499944,CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C,846.28979,[M+Cl]-,20.0,val,CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C +499945,CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C,846.28979,[M+Cl]-,20.0,val,CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C +499946,CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C,846.28979,[M+Cl]-,60.0,val,CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C +499947,CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C,846.28979,[M+Cl]-,15.0,val,CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C +499948,CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C,846.28979,[M+Cl]-,20.0,val,CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C +499949,CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C,856.31859,[M+FA]-,20.0,val,CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C +499950,CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C,856.31859,[M+FA]-,20.0,val,CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C +499951,CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C,856.31859,[M+FA]-,60.0,val,CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C +499952,CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C,856.31859,[M+FA]-,15.0,val,CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C +499953,CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C,856.31859,[M+FA]-,20.0,val,CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C +499954,CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C,856.31859,[M+FA]-,60.0,val,CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C +499955,CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C,856.31859,[M+FA]-,15.0,val,CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C +499956,CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C,856.31859,[M+FA]-,20.0,val,CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C +499957,CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C,812.32767,[M+H]+,20.0,val,CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C +499958,CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C,812.32767,[M+H]+,20.0,val,CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C +499959,CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C,812.32767,[M+H]+,60.0,val,CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C +499960,CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C,812.32767,[M+H]+,15.0,val,CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C +499961,CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C,812.32767,[M+H]+,20.0,val,CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C +499962,CC(=O)O[C@@]12CO[C@@H]1C[C@@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C,810.31311,[M-H]-,20.0,val,CC(=O)O[C@@]12CO[C@@H]1C[C@@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C +499963,CC(=O)O[C@@]12CO[C@@H]1C[C@@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C,810.31311,[M-H]-,20.0,val,CC(=O)O[C@@]12CO[C@@H]1C[C@@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C +499964,CC(=O)O[C@@]12CO[C@@H]1C[C@@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C,810.31311,[M-H]-,60.0,val,CC(=O)O[C@@]12CO[C@@H]1C[C@@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C +499965,CC(=O)O[C@@]12CO[C@@H]1C[C@@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C,810.31311,[M-H]-,15.0,val,CC(=O)O[C@@]12CO[C@@H]1C[C@@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C +499966,CC(=O)O[C@@]12CO[C@@H]1C[C@@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C,810.31311,[M-H]-,20.0,val,CC(=O)O[C@@]12CO[C@@H]1C[C@@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C +499967,CC(=O)O[C@@]12CO[C@@H]1C[C@@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C,846.28979,[M+Cl]-,20.0,val,CC(=O)O[C@@]12CO[C@@H]1C[C@@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C +499968,CC(=O)O[C@@]12CO[C@@H]1C[C@@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C,846.28979,[M+Cl]-,20.0,val,CC(=O)O[C@@]12CO[C@@H]1C[C@@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C +499969,CC(=O)O[C@@]12CO[C@@H]1C[C@@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C,846.28979,[M+Cl]-,60.0,val,CC(=O)O[C@@]12CO[C@@H]1C[C@@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C +499970,CC(=O)O[C@@]12CO[C@@H]1C[C@@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C,846.28979,[M+Cl]-,30.0,val,CC(=O)O[C@@]12CO[C@@H]1C[C@@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C +499971,CC(=O)O[C@@]12CO[C@@H]1C[C@@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C,846.28979,[M+Cl]-,20.0,val,CC(=O)O[C@@]12CO[C@@H]1C[C@@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C +499972,CC(=O)O[C@@]12CO[C@@H]1C[C@@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C,856.31859,[M+FA]-,20.0,val,CC(=O)O[C@@]12CO[C@@H]1C[C@@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C +499973,CC(=O)O[C@@]12CO[C@@H]1C[C@@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C,856.31859,[M+FA]-,20.0,val,CC(=O)O[C@@]12CO[C@@H]1C[C@@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C +499974,CC(=O)O[C@@]12CO[C@@H]1C[C@@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C,856.31859,[M+FA]-,60.0,val,CC(=O)O[C@@]12CO[C@@H]1C[C@@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C +499975,CC(=O)O[C@@]12CO[C@@H]1C[C@@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C,856.31859,[M+FA]-,15.0,val,CC(=O)O[C@@]12CO[C@@H]1C[C@@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C +499976,CC(=O)O[C@@]12CO[C@@H]1C[C@@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C,856.31859,[M+FA]-,20.0,val,CC(=O)O[C@@]12CO[C@@H]1C[C@@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C +499977,CC(=O)O[C@@]12CO[C@@H]1C[C@@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C,856.31859,[M+FA]-,20.0,val,CC(=O)O[C@@]12CO[C@@H]1C[C@@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C +499978,CC(=O)O[C@@]12CO[C@@H]1C[C@@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C,856.31859,[M+FA]-,60.0,val,CC(=O)O[C@@]12CO[C@@H]1C[C@@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C +499979,CC(=O)O[C@@]12CO[C@@H]1C[C@@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C,856.31859,[M+FA]-,15.0,val,CC(=O)O[C@@]12CO[C@@H]1C[C@@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C +499980,CC(=O)O[C@@]12CO[C@@H]1C[C@@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C,794.31711,[M+H-H2O]+,20.0,val,CC(=O)O[C@@]12CO[C@@H]1C[C@@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C +499981,CC(=O)O[C@@]12CO[C@@H]1C[C@@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C,794.31711,[M+H-H2O]+,20.0,val,CC(=O)O[C@@]12CO[C@@H]1C[C@@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C +499982,CC(=O)O[C@@]12CO[C@@H]1C[C@@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C,794.31711,[M+H-H2O]+,60.0,val,CC(=O)O[C@@]12CO[C@@H]1C[C@@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C +499983,CC(=O)O[C@@]12CO[C@@H]1C[C@@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C,794.31711,[M+H-H2O]+,30.0,val,CC(=O)O[C@@]12CO[C@@H]1C[C@@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C +499984,CC(=O)O[C@@]12CO[C@@H]1C[C@@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C,794.31711,[M+H-H2O]+,20.0,val,CC(=O)O[C@@]12CO[C@@H]1C[C@@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C +499985,CC(=O)O[C@@]12CO[C@@H]1C[C@@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C,812.32767,[M+H]+,20.0,val,CC(=O)O[C@@]12CO[C@@H]1C[C@@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C +499986,CC(=O)O[C@@]12CO[C@@H]1C[C@@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C,812.32767,[M+H]+,20.0,val,CC(=O)O[C@@]12CO[C@@H]1C[C@@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C +499987,CC(=O)O[C@@]12CO[C@@H]1C[C@@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C,812.32767,[M+H]+,60.0,val,CC(=O)O[C@@]12CO[C@@H]1C[C@@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C +499988,CC(=O)O[C@@]12CO[C@@H]1C[C@@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C,812.32767,[M+H]+,15.0,val,CC(=O)O[C@@]12CO[C@@H]1C[C@@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C +499989,CC(=O)O[C@@]12CO[C@@H]1C[C@@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C,812.32767,[M+H]+,20.0,val,CC(=O)O[C@@]12CO[C@@H]1C[C@@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C +499990,Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(CC(=O)NCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1,912.32753,[M-H]-,20.0,val,Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(CC(=O)NCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1 +499991,Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(CC(=O)NCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1,912.32753,[M-H]-,20.0,val,Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(CC(=O)NCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1 +499992,Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(CC(=O)NCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1,912.32753,[M-H]-,60.0,val,Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(CC(=O)NCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1 +499993,Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(CC(=O)NCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1,912.32753,[M-H]-,45.0,val,Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(CC(=O)NCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1 +499994,Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(CC(=O)NCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1,912.32753,[M-H]-,60.0,val,Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(CC(=O)NCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1 +499995,Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(CC(=O)NCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1,912.32753,[M-H]-,45.0,val,Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(CC(=O)NCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1 +499996,Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(CC(=O)NCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1,914.34208,[M+H]+,20.0,val,Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(CC(=O)NCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1 +499997,Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(CC(=O)NCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1,914.34208,[M+H]+,20.0,val,Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(CC(=O)NCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1 +499998,Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(CC(=O)NCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1,914.34208,[M+H]+,60.0,val,Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(CC(=O)NCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1 +499999,Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(CC(=O)NCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1,914.34208,[M+H]+,45.0,val,Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(CC(=O)NCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1 +500000,C[C@@H]1CC[C@@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C,928.49114,[M+FA]-,20.0,val,C[C@@H]1CC[C@@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C +500001,C[C@@H]1CC[C@@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C,928.49114,[M+FA]-,20.0,val,C[C@@H]1CC[C@@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C +500002,C[C@@H]1CC[C@@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C,928.49114,[M+FA]-,60.0,val,C[C@@H]1CC[C@@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C +500003,C[C@@H]1CC[C@@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C,928.49114,[M+FA]-,20.0,val,C[C@@H]1CC[C@@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C +500004,C[C@@H]1CC[C@@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C,928.49114,[M+FA]-,60.0,val,C[C@@H]1CC[C@@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C +500005,C[C@@H]1CC[C@@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C,884.50021,[M+H]+,20.0,val,C[C@@H]1CC[C@@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C +500006,C[C@@H]1CC[C@@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C,884.50021,[M+H]+,20.0,val,C[C@@H]1CC[C@@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C +500007,C[C@@H]1CC[C@@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C,884.50021,[M+H]+,60.0,val,C[C@@H]1CC[C@@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C +500008,C[C@@H]1CC[C@@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C,884.50021,[M+H]+,20.0,val,C[C@@H]1CC[C@@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C +500009,C[C@@H]1CC[C@@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C,884.50021,[M+H]+,45.0,val,C[C@@H]1CC[C@@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C +500010,C[C@@H]1CC[C@@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C,884.50021,[M+H]+,60.0,val,C[C@@H]1CC[C@@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C +500011,C[C@@H]1CC[C@@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C,884.50021,[M+H]+,20.0,val,C[C@@H]1CC[C@@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C +500012,C[C@@H]1CC[C@@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C,884.50021,[M+H]+,45.0,val,C[C@@H]1CC[C@@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C +500013,C[C@H]1CC[C@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C,884.50021,[M+H]+,45.0,val,C[C@H]1CC[C@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C +500014,C[C@H]1CC[C@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C,884.50021,[M+H]+,45.0,val,C[C@H]1CC[C@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C +500015,C[C@H]1CC[C@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C,884.50021,[M+H]+,60.0,val,C[C@H]1CC[C@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C +500016,Cc1nn(C)c(COc2ccc(N3CCN(S(=O)(=O)N(C)C)CC3)cc2)c1-c1c2c(ccc1)c(CCCOc1cccc3ccccc13)c(C(=O)O)n2CCN1CCOCC1,848.38109,[M-H]-,20.0,val,Cc1nn(C)c(COc2ccc(N3CCN(S(=O)(=O)N(C)C)CC3)cc2)c1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(=O)O)n(CCN3CCOCC3)c12 +500017,Cc1nn(C)c(COc2ccc(N3CCN(S(=O)(=O)N(C)C)CC3)cc2)c1-c1c2c(ccc1)c(CCCOc1cccc3ccccc13)c(C(=O)O)n2CCN1CCOCC1,848.38109,[M-H]-,20.0,val,Cc1nn(C)c(COc2ccc(N3CCN(S(=O)(=O)N(C)C)CC3)cc2)c1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(=O)O)n(CCN3CCOCC3)c12 +500018,Cc1nn(C)c(COc2ccc(N3CCN(S(=O)(=O)N(C)C)CC3)cc2)c1-c1c2c(ccc1)c(CCCOc1cccc3ccccc13)c(C(=O)O)n2CCN1CCOCC1,848.38109,[M-H]-,30.0,val,Cc1nn(C)c(COc2ccc(N3CCN(S(=O)(=O)N(C)C)CC3)cc2)c1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(=O)O)n(CCN3CCOCC3)c12 +500019,Cc1nn(C)c(COc2ccc(N3CCN(S(=O)(=O)N(C)C)CC3)cc2)c1-c1c2c(ccc1)c(CCCOc1cccc3ccccc13)c(C(=O)O)n2CCN1CCOCC1,850.39564,[M+H]+,20.0,val,Cc1nn(C)c(COc2ccc(N3CCN(S(=O)(=O)N(C)C)CC3)cc2)c1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(=O)O)n(CCN3CCOCC3)c12 +500020,Cc1nn(C)c(COc2ccc(N3CCN(S(=O)(=O)N(C)C)CC3)cc2)c1-c1c2c(ccc1)c(CCCOc1cccc3ccccc13)c(C(=O)O)n2CCN1CCOCC1,850.39564,[M+H]+,20.0,val,Cc1nn(C)c(COc2ccc(N3CCN(S(=O)(=O)N(C)C)CC3)cc2)c1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(=O)O)n(CCN3CCOCC3)c12 +500021,Cc1nn(C)c(COc2ccc(N3CCN(S(=O)(=O)N(C)C)CC3)cc2)c1-c1c2c(ccc1)c(CCCOc1cccc3ccccc13)c(C(=O)O)n2CCN1CCOCC1,850.39564,[M+H]+,60.0,val,Cc1nn(C)c(COc2ccc(N3CCN(S(=O)(=O)N(C)C)CC3)cc2)c1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(=O)O)n(CCN3CCOCC3)c12 +500022,Cc1nn(C)c(COc2ccc(N3CCN(S(=O)(=O)N(C)C)CC3)cc2)c1-c1c2c(ccc1)c(CCCOc1cccc3ccccc13)c(C(=O)O)n2CCN1CCOCC1,850.39564,[M+H]+,30.0,val,Cc1nn(C)c(COc2ccc(N3CCN(S(=O)(=O)N(C)C)CC3)cc2)c1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(=O)O)n(CCN3CCOCC3)c12 +500023,Cc1nn(C)c(COc2ccc(N3CCN(S(=O)(=O)N(C)C)CC3)cc2)c1-c1c2c(ccc1)c(CCCOc1cccc3ccccc13)c(C(=O)O)n2CCN1CCOCC1,850.39564,[M+H]+,20.0,val,Cc1nn(C)c(COc2ccc(N3CCN(S(=O)(=O)N(C)C)CC3)cc2)c1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(=O)O)n(CCN3CCOCC3)c12 +500024,COc1c(OC)cc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@H](c2cc(OC)c(OC)c(OC)c2)C2CCCCC2)c2cc(OCCN3CCOCC3)ccc2)cc1,803.44772,[M+H]+,20.0,val,COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@H](c2cc(OC)c(OC)c(OC)c2)C2CCCCC2)c2cccc(OCCN3CCOCC3)c2)cc1OC +500025,COc1c(OC)cc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@H](c2cc(OC)c(OC)c(OC)c2)C2CCCCC2)c2cc(OCCN3CCOCC3)ccc2)cc1,803.44772,[M+H]+,20.0,val,COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@H](c2cc(OC)c(OC)c(OC)c2)C2CCCCC2)c2cccc(OCCN3CCOCC3)c2)cc1OC +500026,COc1c(OC)cc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@H](c2cc(OC)c(OC)c(OC)c2)C2CCCCC2)c2cc(OCCN3CCOCC3)ccc2)cc1,803.44772,[M+H]+,60.0,val,COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@H](c2cc(OC)c(OC)c(OC)c2)C2CCCCC2)c2cccc(OCCN3CCOCC3)c2)cc1OC +500027,COc1c(OC)cc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@H](c2cc(OC)c(OC)c(OC)c2)C2CCCCC2)c2cc(OCCN3CCOCC3)ccc2)cc1,803.44772,[M+H]+,30.0,val,COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@H](c2cc(OC)c(OC)c(OC)c2)C2CCCCC2)c2cccc(OCCN3CCOCC3)c2)cc1OC +500028,COc1c(OC)cc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@H](c2cc(OC)c(OC)c(OC)c2)C2CCCCC2)c2cc(OCCN3CCOCC3)ccc2)cc1,803.44772,[M+H]+,20.0,val,COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@H](c2cc(OC)c(OC)c(OC)c2)C2CCCCC2)c2cccc(OCCN3CCOCC3)c2)cc1OC +500029,COc1c(OC)cc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@H](c2cc(OC)c(OC)c(OC)c2)C2CCCCC2)c2cc(OCCN3CCOCC3)ccc2)cc1,803.44772,[M+H]+,60.0,val,COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@H](c2cc(OC)c(OC)c(OC)c2)C2CCCCC2)c2cccc(OCCN3CCOCC3)c2)cc1OC +500030,COc1c(OC)cc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@H](c2cc(OC)c(OC)c(OC)c2)C2CCCCC2)c2cc(OCCN3CCOCC3)ccc2)cc1,803.44772,[M+H]+,30.0,val,COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@H](c2cc(OC)c(OC)c(OC)c2)C2CCCCC2)c2cccc(OCCN3CCOCC3)c2)cc1OC +500031,COc1c(OC)cc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@H](c2cc(OC)c(OC)c(OC)c2)C2CCCCC2)c2cc(OCCN3CCOCC3)ccc2)cc1,803.44772,[M+H]+,20.0,val,COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@H](c2cc(OC)c(OC)c(OC)c2)C2CCCCC2)c2cccc(OCCN3CCOCC3)c2)cc1OC +500032,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O,881.49041,[M-H]-,20.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O +500033,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O,881.49041,[M-H]-,20.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O +500034,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O,881.49041,[M-H]-,60.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O +500035,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O,881.49041,[M-H]-,45.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O +500036,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O,927.49589,[M+FA]-,20.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O +500037,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O,927.49589,[M+FA]-,60.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O +500038,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O,927.49589,[M+FA]-,60.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O +500039,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O,883.50496,[M+H]+,20.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O +500040,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O,883.50496,[M+H]+,20.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O +500041,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O,883.50496,[M+H]+,60.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O +500042,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O,883.50496,[M+H]+,15.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O +500043,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O,883.50496,[M+H]+,20.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O +500044,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O,883.50496,[M+H]+,60.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O +500045,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O,883.50496,[M+H]+,15.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O +500046,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O,883.50496,[M+H]+,20.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O +500047,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O,900.53151,[M+NH4]+,20.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O +500048,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O,900.53151,[M+NH4]+,20.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O +500049,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O,900.53151,[M+NH4]+,60.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O +500050,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O,900.53151,[M+NH4]+,15.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O +500051,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O,900.53151,[M+NH4]+,20.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O +500052,CC1(C)CC[C@]2(C(=O)O)[C@H](O)C[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1,897.48532,[M-H]-,20.0,val,CC1(C)CC[C@]2(C(=O)O)[C@H](O)C[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1 +500053,CC1(C)CC[C@]2(C(=O)O)[C@H](O)C[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1,897.48532,[M-H]-,20.0,val,CC1(C)CC[C@]2(C(=O)O)[C@H](O)C[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1 +500054,CC1(C)CC[C@]2(C(=O)O)[C@H](O)C[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1,897.48532,[M-H]-,60.0,val,CC1(C)CC[C@]2(C(=O)O)[C@H](O)C[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1 +500055,CC1(C)CC[C@]2(C(=O)O)[C@H](O)C[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1,897.48532,[M-H]-,45.0,val,CC1(C)CC[C@]2(C(=O)O)[C@H](O)C[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1 +500056,CC1(C)CC[C@]2(C(=O)O)[C@H](O)C[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1,897.48532,[M-H]-,60.0,val,CC1(C)CC[C@]2(C(=O)O)[C@H](O)C[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1 +500057,CC1(C)CC[C@]2(C(=O)O)[C@H](O)C[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1,897.48532,[M-H]-,45.0,val,CC1(C)CC[C@]2(C(=O)O)[C@H](O)C[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1 +500058,CC1(C)CC[C@]2(C(=O)O)[C@H](O)C[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1,943.4908,[M+FA]-,20.0,val,CC1(C)CC[C@]2(C(=O)O)[C@H](O)C[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1 +500059,CC1(C)CC[C@]2(C(=O)O)[C@H](O)C[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1,943.4908,[M+FA]-,60.0,val,CC1(C)CC[C@]2(C(=O)O)[C@H](O)C[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1 +500060,CC1(C)CC[C@]2(C(=O)O)[C@H](O)C[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1,943.4908,[M+FA]-,15.0,val,CC1(C)CC[C@]2(C(=O)O)[C@H](O)C[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1 +500061,CC1(C)CC[C@]2(C(=O)O)[C@H](O)C[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1,943.4908,[M+FA]-,60.0,val,CC1(C)CC[C@]2(C(=O)O)[C@H](O)C[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1 +500062,CC1(C)CC[C@]23CO[C@@]4(CCC5[C@@]6(C)CC[C@H](O[C@@H]7OC[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@@](C)(CO)C6CC[C@@]5(C)[C@]4(C)CC2=O)[C@@H]3C1,943.4908,[M+FA]-,20.0,val,CC1(C)CC[C@]23CO[C@@]4(CCC5[C@@]6(C)CC[C@H](O[C@@H]7OC[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@@](C)(CO)C6CC[C@@]5(C)[C@]4(C)CC2=O)[C@@H]3C1 +500063,CC1(C)CC[C@]23CO[C@@]4(CCC5[C@@]6(C)CC[C@H](O[C@@H]7OC[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@@](C)(CO)C6CC[C@@]5(C)[C@]4(C)CC2=O)[C@@H]3C1,943.4908,[M+FA]-,60.0,val,CC1(C)CC[C@]23CO[C@@]4(CCC5[C@@]6(C)CC[C@H](O[C@@H]7OC[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@@](C)(CO)C6CC[C@@]5(C)[C@]4(C)CC2=O)[C@@H]3C1 +500064,CC1(C)CC[C@]23CO[C@@]4(CCC5[C@@]6(C)CC[C@H](O[C@@H]7OC[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@@](C)(CO)C6CC[C@@]5(C)[C@]4(C)CC2=O)[C@@H]3C1,943.4908,[M+FA]-,60.0,val,CC1(C)CC[C@]23CO[C@@]4(CCC5[C@@]6(C)CC[C@H](O[C@@H]7OC[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@@](C)(CO)C6CC[C@@]5(C)[C@]4(C)CC2=O)[C@@H]3C1 +500065,CC1(C)CCC2(C(=O)OC3OCC(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(COC7OCC(O)C(O)C7O)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1,943.4908,[M+FA]-,20.0,val,CC1(C)CCC2(C(=O)OC3OCC(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(COC7OCC(O)C(O)C7O)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1 +500066,CC1(C)CCC2(C(=O)OC3OCC(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(COC7OCC(O)C(O)C7O)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1,943.4908,[M+FA]-,20.0,val,CC1(C)CCC2(C(=O)OC3OCC(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(COC7OCC(O)C(O)C7O)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1 +500067,CC1(C)CCC2(C(=O)OC3OCC(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(COC7OCC(O)C(O)C7O)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1,943.4908,[M+FA]-,60.0,val,CC1(C)CCC2(C(=O)OC3OCC(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(COC7OCC(O)C(O)C7O)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1 +500068,CC1(C)CCC2(C(=O)OC3OCC(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(COC7OCC(O)C(O)C7O)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1,943.4908,[M+FA]-,30.0,val,CC1(C)CCC2(C(=O)OC3OCC(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(COC7OCC(O)C(O)C7O)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1 +500069,CC1(C)CCC2(C(=O)OC3OCC(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(COC7OCC(O)C(O)C7O)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1,943.4908,[M+FA]-,20.0,val,CC1(C)CCC2(C(=O)OC3OCC(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(COC7OCC(O)C(O)C7O)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1 +500070,CC1(C)CCC2(C(=O)OC3OCC(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(COC7OCC(O)C(O)C7O)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1,943.4908,[M+FA]-,60.0,val,CC1(C)CCC2(C(=O)OC3OCC(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(COC7OCC(O)C(O)C7O)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1 +500071,CC1(C)CCC2(C(=O)OC3OCC(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(COC7OCC(O)C(O)C7O)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1,943.4908,[M+FA]-,30.0,val,CC1(C)CCC2(C(=O)OC3OCC(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(COC7OCC(O)C(O)C7O)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1 +500072,CC1(C)CCC2(C(=O)OC3OCC(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(COC7OCC(O)C(O)C7O)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1,943.4908,[M+FA]-,20.0,val,CC1(C)CCC2(C(=O)OC3OCC(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(COC7OCC(O)C(O)C7O)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1 +500073,CC1(C)CCC2(C(=O)OC3OCC(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(COC7OCC(O)C(O)C7O)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1,899.49988,[M+H]+,20.0,val,CC1(C)CCC2(C(=O)OC3OCC(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(COC7OCC(O)C(O)C7O)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1 +500074,CC1(C)CCC2(C(=O)OC3OCC(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(COC7OCC(O)C(O)C7O)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1,899.49988,[M+H]+,20.0,val,CC1(C)CCC2(C(=O)OC3OCC(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(COC7OCC(O)C(O)C7O)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1 +500075,CC1(C)CCC2(C(=O)OC3OCC(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(COC7OCC(O)C(O)C7O)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1,899.49988,[M+H]+,60.0,val,CC1(C)CCC2(C(=O)OC3OCC(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(COC7OCC(O)C(O)C7O)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1 +500076,CC1(C)CCC2(C(=O)OC3OCC(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(COC7OCC(O)C(O)C7O)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1,899.49988,[M+H]+,15.0,val,CC1(C)CCC2(C(=O)OC3OCC(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(COC7OCC(O)C(O)C7O)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1 +500077,CC1(C)CCC2(C(=O)OC3OCC(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(COC7OCC(O)C(O)C7O)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1,899.49988,[M+H]+,20.0,val,CC1(C)CCC2(C(=O)OC3OCC(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(COC7OCC(O)C(O)C7O)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1 +500078,CC1(C)CCC2(C(=O)OC3OCC(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(COC7OCC(O)C(O)C7O)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1,899.49988,[M+H]+,60.0,val,CC1(C)CCC2(C(=O)OC3OCC(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(COC7OCC(O)C(O)C7O)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1 +500079,CC1(C)CCC2(C(=O)OC3OCC(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(COC7OCC(O)C(O)C7O)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1,899.49988,[M+H]+,15.0,val,CC1(C)CCC2(C(=O)OC3OCC(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(COC7OCC(O)C(O)C7O)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1 +500080,CC1(C)CCC2(C(=O)OC3OCC(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(COC7OCC(O)C(O)C7O)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1,899.49988,[M+H]+,20.0,val,CC1(C)CCC2(C(=O)OC3OCC(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(COC7OCC(O)C(O)C7O)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1 +500081,CC1(C)CCC2(C(=O)OC3OCC(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(COC7OCC(O)C(O)C7O)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1,916.52642,[M+NH4]+,15.0,val,CC1(C)CCC2(C(=O)OC3OCC(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(COC7OCC(O)C(O)C7O)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1 +500082,CC1(C)CCC2(C(=O)OC3OCC(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(COC7OCC(O)C(O)C7O)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1,916.52642,[M+NH4]+,15.0,val,CC1(C)CCC2(C(=O)OC3OCC(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(COC7OCC(O)C(O)C7O)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1 +500083,CC1(C)CCC2(C(=O)OC3OCC(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(COC7OCC(O)C(O)C7O)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1,916.52642,[M+NH4]+,60.0,val,CC1(C)CCC2(C(=O)OC3OCC(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(COC7OCC(O)C(O)C7O)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1 +500084,CC1(C)CCC2(C(=O)OC3OCC(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(COC7OCC(O)C(O)C7O)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1,916.52642,[M+NH4]+,20.0,val,CC1(C)CCC2(C(=O)OC3OCC(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(COC7OCC(O)C(O)C7O)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1 +500085,CC1(C)CCC2(C(=O)OC3OCC(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(COC7OCC(O)C(O)C7O)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1,916.52642,[M+NH4]+,15.0,val,CC1(C)CCC2(C(=O)OC3OCC(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(COC7OCC(O)C(O)C7O)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1 +500086,CC1(C)CC[C@]2(C(=O)O)[C@H](O)C[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1,916.52642,[M+NH4]+,20.0,val,CC1(C)CC[C@]2(C(=O)O)[C@H](O)C[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1 +500087,CC1(C)CC[C@]2(C(=O)O)[C@H](O)C[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1,916.52642,[M+NH4]+,20.0,val,CC1(C)CC[C@]2(C(=O)O)[C@H](O)C[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1 +500088,CC1(C)CC[C@]2(C(=O)O)[C@H](O)C[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1,916.52642,[M+NH4]+,15.0,val,CC1(C)CC[C@]2(C(=O)O)[C@H](O)C[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1 +500089,CC1(C)CC[C@]2(C(=O)O)[C@H](O)C[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1,916.52642,[M+NH4]+,60.0,val,CC1(C)CC[C@]2(C(=O)O)[C@H](O)C[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1 +500090,CC1(C)CC[C@]2(C(=O)O)[C@H](O)C[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1,916.52642,[M+NH4]+,30.0,val,CC1(C)CC[C@]2(C(=O)O)[C@H](O)C[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1 +500091,CC1(C)CC[C@]2(C(=O)O)[C@H](O)C[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1,916.52642,[M+NH4]+,20.0,val,CC1(C)CC[C@]2(C(=O)O)[C@H](O)C[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1 +500092,CC1(C)CC[C@]2(C(=O)O)[C@H](O)C[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1,916.52642,[M+NH4]+,60.0,val,CC1(C)CC[C@]2(C(=O)O)[C@H](O)C[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1 +500093,CC1(C)CC[C@]2(C(=O)O)[C@H](O)C[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1,916.52642,[M+NH4]+,20.0,val,CC1(C)CC[C@]2(C(=O)O)[C@H](O)C[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1 +500094,CC1(C)CC[C@]23CO[C@@]4(CCC5[C@@]6(C)CC[C@H](O[C@@H]7OC[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@@](C)(CO)C6CC[C@@]5(C)[C@]4(C)CC2=O)[C@@H]3C1,899.49988,[M+H]+,20.0,val,CC1(C)CC[C@]23CO[C@@]4(CCC5[C@@]6(C)CC[C@H](O[C@@H]7OC[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@@](C)(CO)C6CC[C@@]5(C)[C@]4(C)CC2=O)[C@@H]3C1 +500095,CC1(C)CC[C@]23CO[C@@]4(CCC5[C@@]6(C)CC[C@H](O[C@@H]7OC[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@@](C)(CO)C6CC[C@@]5(C)[C@]4(C)CC2=O)[C@@H]3C1,899.49988,[M+H]+,20.0,val,CC1(C)CC[C@]23CO[C@@]4(CCC5[C@@]6(C)CC[C@H](O[C@@H]7OC[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@@](C)(CO)C6CC[C@@]5(C)[C@]4(C)CC2=O)[C@@H]3C1 +500096,CC1(C)CC[C@]23CO[C@@]4(CCC5[C@@]6(C)CC[C@H](O[C@@H]7OC[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@@](C)(CO)C6CC[C@@]5(C)[C@]4(C)CC2=O)[C@@H]3C1,899.49988,[M+H]+,60.0,val,CC1(C)CC[C@]23CO[C@@]4(CCC5[C@@]6(C)CC[C@H](O[C@@H]7OC[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@@](C)(CO)C6CC[C@@]5(C)[C@]4(C)CC2=O)[C@@H]3C1 +500097,CC1(C)CC[C@]23CO[C@@]4(CCC5[C@@]6(C)CC[C@H](O[C@@H]7OC[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@@](C)(CO)C6CC[C@@]5(C)[C@]4(C)CC2=O)[C@@H]3C1,899.49988,[M+H]+,15.0,val,CC1(C)CC[C@]23CO[C@@]4(CCC5[C@@]6(C)CC[C@H](O[C@@H]7OC[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@@](C)(CO)C6CC[C@@]5(C)[C@]4(C)CC2=O)[C@@H]3C1 +500098,CC1(C)CC[C@]23CO[C@@]4(CCC5[C@@]6(C)CC[C@H](O[C@@H]7OC[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@@](C)(CO)C6CC[C@@]5(C)[C@]4(C)CC2=O)[C@@H]3C1,899.49988,[M+H]+,20.0,val,CC1(C)CC[C@]23CO[C@@]4(CCC5[C@@]6(C)CC[C@H](O[C@@H]7OC[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@@](C)(CO)C6CC[C@@]5(C)[C@]4(C)CC2=O)[C@@H]3C1 +500099,CC1(C)CC[C@]23CO[C@@]4(CCC5[C@@]6(C)CC[C@H](O[C@@H]7OC[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@@](C)(CO)C6CC[C@@]5(C)[C@]4(C)CC2=O)[C@@H]3C1,899.49988,[M+H]+,60.0,val,CC1(C)CC[C@]23CO[C@@]4(CCC5[C@@]6(C)CC[C@H](O[C@@H]7OC[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@@](C)(CO)C6CC[C@@]5(C)[C@]4(C)CC2=O)[C@@H]3C1 +500100,CC1(C)CC[C@]23CO[C@@]4(CCC5[C@@]6(C)CC[C@H](O[C@@H]7OC[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@@](C)(CO)C6CC[C@@]5(C)[C@]4(C)CC2=O)[C@@H]3C1,899.49988,[M+H]+,15.0,val,CC1(C)CC[C@]23CO[C@@]4(CCC5[C@@]6(C)CC[C@H](O[C@@H]7OC[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@@](C)(CO)C6CC[C@@]5(C)[C@]4(C)CC2=O)[C@@H]3C1 +500101,CC1(C)CC[C@]23CO[C@@]4(CCC5[C@@]6(C)CC[C@H](O[C@@H]7OC[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@@](C)(CO)C6CC[C@@]5(C)[C@]4(C)CC2=O)[C@@H]3C1,899.49988,[M+H]+,20.0,val,CC1(C)CC[C@]23CO[C@@]4(CCC5[C@@]6(C)CC[C@H](O[C@@H]7OC[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@@](C)(CO)C6CC[C@@]5(C)[C@]4(C)CC2=O)[C@@H]3C1 +500102,CC(C)=C[C@@H]1CO[C@]23C[C@]4(CO2)[C@H](CC[C@@H]2[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](CO)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]24C)[C@H]3[C@@]1(C)O,933.462,[M+Cl]-,20.0,val,CC(C)=C[C@@H]1CO[C@]23C[C@]4(CO2)[C@H](CC[C@@H]2[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](CO)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]24C)[C@H]3[C@@]1(C)O +500103,CC(C)=C[C@@H]1CO[C@]23C[C@]4(CO2)[C@H](CC[C@@H]2[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](CO)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]24C)[C@H]3[C@@]1(C)O,943.4908,[M+FA]-,20.0,val,CC(C)=C[C@@H]1CO[C@]23C[C@]4(CO2)[C@H](CC[C@@H]2[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](CO)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]24C)[C@H]3[C@@]1(C)O +500104,CC(C)=C[C@@H]1CO[C@]23C[C@]4(CO2)[C@H](CC[C@@H]2[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](CO)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]24C)[C@H]3[C@@]1(C)O,943.4908,[M+FA]-,20.0,val,CC(C)=C[C@@H]1CO[C@]23C[C@]4(CO2)[C@H](CC[C@@H]2[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](CO)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]24C)[C@H]3[C@@]1(C)O +500105,CC(C)=C[C@@H]1CO[C@]23C[C@]4(CO2)[C@H](CC[C@@H]2[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](CO)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]24C)[C@H]3[C@@]1(C)O,943.4908,[M+FA]-,60.0,val,CC(C)=C[C@@H]1CO[C@]23C[C@]4(CO2)[C@H](CC[C@@H]2[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](CO)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]24C)[C@H]3[C@@]1(C)O +500106,CC(C)=C[C@@H]1CO[C@]23C[C@]4(CO2)[C@H](CC[C@@H]2[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](CO)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]24C)[C@H]3[C@@]1(C)O,943.4908,[M+FA]-,20.0,val,CC(C)=C[C@@H]1CO[C@]23C[C@]4(CO2)[C@H](CC[C@@H]2[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](CO)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]24C)[C@H]3[C@@]1(C)O +500107,CC(C)=C[C@@H]1CO[C@]23C[C@]4(CO2)[C@H](CC[C@@H]2[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](CO)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]24C)[C@H]3[C@@]1(C)O,943.4908,[M+FA]-,60.0,val,CC(C)=C[C@@H]1CO[C@]23C[C@]4(CO2)[C@H](CC[C@@H]2[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](CO)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]24C)[C@H]3[C@@]1(C)O +500108,CC(C)=C[C@@H]1CO[C@]23C[C@]4(CO2)[C@H](CC[C@@H]2[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](CO)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]24C)[C@H]3[C@@]1(C)O,943.4908,[M+FA]-,20.0,val,CC(C)=C[C@@H]1CO[C@]23C[C@]4(CO2)[C@H](CC[C@@H]2[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](CO)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]24C)[C@H]3[C@@]1(C)O +500109,CC(C)=CC1CC(O)(C2CCC3(C)C2CCC2C4(C=O)CCC(OC5OCC(O)C(OC6OCC(O)C(O)C6O)C5OC5OC(C)C(O)C(O)C5O)C(C)(C)C4CCC23C)C(O)O1,943.4908,[M+FA]-,20.0,val,CC(C)=CC1CC(O)(C2CCC3(C)C2CCC2C4(C=O)CCC(OC5OCC(O)C(OC6OCC(O)C(O)C6O)C5OC5OC(C)C(O)C(O)C5O)C(C)(C)C4CCC23C)C(O)O1 +500110,CC(C)=CC1CC(O)(C2CCC3(C)C2CCC2C4(C=O)CCC(OC5OCC(O)C(OC6OCC(O)C(O)C6O)C5OC5OC(C)C(O)C(O)C5O)C(C)(C)C4CCC23C)C(O)O1,943.4908,[M+FA]-,20.0,val,CC(C)=CC1CC(O)(C2CCC3(C)C2CCC2C4(C=O)CCC(OC5OCC(O)C(OC6OCC(O)C(O)C6O)C5OC5OC(C)C(O)C(O)C5O)C(C)(C)C4CCC23C)C(O)O1 +500111,CC(C)=CC1CC(O)(C2CCC3(C)C2CCC2C4(C=O)CCC(OC5OCC(O)C(OC6OCC(O)C(O)C6O)C5OC5OC(C)C(O)C(O)C5O)C(C)(C)C4CCC23C)C(O)O1,943.4908,[M+FA]-,60.0,val,CC(C)=CC1CC(O)(C2CCC3(C)C2CCC2C4(C=O)CCC(OC5OCC(O)C(OC6OCC(O)C(O)C6O)C5OC5OC(C)C(O)C(O)C5O)C(C)(C)C4CCC23C)C(O)O1 +500112,CC(C)=CC1CC(O)(C2CCC3(C)C2CCC2C4(C=O)CCC(OC5OCC(O)C(OC6OCC(O)C(O)C6O)C5OC5OC(C)C(O)C(O)C5O)C(C)(C)C4CCC23C)C(O)O1,943.4908,[M+FA]-,20.0,val,CC(C)=CC1CC(O)(C2CCC3(C)C2CCC2C4(C=O)CCC(OC5OCC(O)C(OC6OCC(O)C(O)C6O)C5OC5OC(C)C(O)C(O)C5O)C(C)(C)C4CCC23C)C(O)O1 +500113,CC(C)=CC1CC(O)(C2CCC3(C)C2CCC2C4(C=O)CCC(OC5OCC(O)C(OC6OCC(O)C(O)C6O)C5OC5OC(C)C(O)C(O)C5O)C(C)(C)C4CCC23C)C(O)O1,943.4908,[M+FA]-,60.0,val,CC(C)=CC1CC(O)(C2CCC3(C)C2CCC2C4(C=O)CCC(OC5OCC(O)C(OC6OCC(O)C(O)C6O)C5OC5OC(C)C(O)C(O)C5O)C(C)(C)C4CCC23C)C(O)O1 +500114,CC(C)=CC1CC(O)(C2CCC3(C)C2CCC2C4(C=O)CCC(OC5OCC(O)C(OC6OCC(O)C(O)C6O)C5OC5OC(C)C(O)C(O)C5O)C(C)(C)C4CCC23C)C(O)O1,943.4908,[M+FA]-,20.0,val,CC(C)=CC1CC(O)(C2CCC3(C)C2CCC2C4(C=O)CCC(OC5OCC(O)C(OC6OCC(O)C(O)C6O)C5OC5OC(C)C(O)C(O)C5O)C(C)(C)C4CCC23C)C(O)O1 +500115,CC(C)=CC1CC(O)(C2CCC3(C)C2CCC2C4(C=O)CCC(OC5OCC(O)C(OC6OCC(O)C(O)C6O)C5OC5OC(C)C(O)C(O)C5O)C(C)(C)C4CCC23C)C(O)O1,881.48932,[M+H-H2O]+,20.0,val,CC(C)=CC1CC(O)(C2CCC3(C)C2CCC2C4(C=O)CCC(OC5OCC(O)C(OC6OCC(O)C(O)C6O)C5OC5OC(C)C(O)C(O)C5O)C(C)(C)C4CCC23C)C(O)O1 +500116,CC(C)=CC1CC(O)(C2CCC3(C)C2CCC2C4(C=O)CCC(OC5OCC(O)C(OC6OCC(O)C(O)C6O)C5OC5OC(C)C(O)C(O)C5O)C(C)(C)C4CCC23C)C(O)O1,881.48932,[M+H-H2O]+,20.0,val,CC(C)=CC1CC(O)(C2CCC3(C)C2CCC2C4(C=O)CCC(OC5OCC(O)C(OC6OCC(O)C(O)C6O)C5OC5OC(C)C(O)C(O)C5O)C(C)(C)C4CCC23C)C(O)O1 +500117,CC(C)=CC1CC(O)(C2CCC3(C)C2CCC2C4(C=O)CCC(OC5OCC(O)C(OC6OCC(O)C(O)C6O)C5OC5OC(C)C(O)C(O)C5O)C(C)(C)C4CCC23C)C(O)O1,881.48932,[M+H-H2O]+,60.0,val,CC(C)=CC1CC(O)(C2CCC3(C)C2CCC2C4(C=O)CCC(OC5OCC(O)C(OC6OCC(O)C(O)C6O)C5OC5OC(C)C(O)C(O)C5O)C(C)(C)C4CCC23C)C(O)O1 +500118,CC(C)=CC1CC(O)(C2CCC3(C)C2CCC2C4(C=O)CCC(OC5OCC(O)C(OC6OCC(O)C(O)C6O)C5OC5OC(C)C(O)C(O)C5O)C(C)(C)C4CCC23C)C(O)O1,881.48932,[M+H-H2O]+,15.0,val,CC(C)=CC1CC(O)(C2CCC3(C)C2CCC2C4(C=O)CCC(OC5OCC(O)C(OC6OCC(O)C(O)C6O)C5OC5OC(C)C(O)C(O)C5O)C(C)(C)C4CCC23C)C(O)O1 +500119,CC(C)=CC1CC(O)(C2CCC3(C)C2CCC2C4(C=O)CCC(OC5OCC(O)C(OC6OCC(O)C(O)C6O)C5OC5OC(C)C(O)C(O)C5O)C(C)(C)C4CCC23C)C(O)O1,881.48932,[M+H-H2O]+,20.0,val,CC(C)=CC1CC(O)(C2CCC3(C)C2CCC2C4(C=O)CCC(OC5OCC(O)C(OC6OCC(O)C(O)C6O)C5OC5OC(C)C(O)C(O)C5O)C(C)(C)C4CCC23C)C(O)O1 +500120,CC(C)=C[C@@H]1CO[C@]23C[C@]4(CO2)[C@H](CC[C@@H]2[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](CO)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]24C)[C@H]3[C@@]1(C)O,899.49988,[M+H]+,20.0,val,CC(C)=C[C@@H]1CO[C@]23C[C@]4(CO2)[C@H](CC[C@@H]2[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](CO)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]24C)[C@H]3[C@@]1(C)O +500121,CC(C)=C[C@@H]1CO[C@]23C[C@]4(CO2)[C@H](CC[C@@H]2[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](CO)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]24C)[C@H]3[C@@]1(C)O,899.49988,[M+H]+,20.0,val,CC(C)=C[C@@H]1CO[C@]23C[C@]4(CO2)[C@H](CC[C@@H]2[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](CO)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]24C)[C@H]3[C@@]1(C)O +500122,CC(C)=C[C@@H]1CO[C@]23C[C@]4(CO2)[C@H](CC[C@@H]2[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](CO)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]24C)[C@H]3[C@@]1(C)O,899.49988,[M+H]+,60.0,val,CC(C)=C[C@@H]1CO[C@]23C[C@]4(CO2)[C@H](CC[C@@H]2[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](CO)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]24C)[C@H]3[C@@]1(C)O +500123,CC(C)=C[C@@H]1CO[C@]23C[C@]4(CO2)[C@H](CC[C@@H]2[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](CO)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]24C)[C@H]3[C@@]1(C)O,899.49988,[M+H]+,15.0,val,CC(C)=C[C@@H]1CO[C@]23C[C@]4(CO2)[C@H](CC[C@@H]2[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](CO)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]24C)[C@H]3[C@@]1(C)O +500124,CC(C)=C[C@@H]1CO[C@]23C[C@]4(CO2)[C@H](CC[C@@H]2[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](CO)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]24C)[C@H]3[C@@]1(C)O,899.49988,[M+H]+,20.0,val,CC(C)=C[C@@H]1CO[C@]23C[C@]4(CO2)[C@H](CC[C@@H]2[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](CO)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]24C)[C@H]3[C@@]1(C)O +500125,CC(C)=C[C@@H]1CO[C@]23C[C@]4(CO2)[C@H](CC[C@@H]2[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](CO)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]24C)[C@H]3[C@@]1(C)O,899.49988,[M+H]+,20.0,val,CC(C)=C[C@@H]1CO[C@]23C[C@]4(CO2)[C@H](CC[C@@H]2[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](CO)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]24C)[C@H]3[C@@]1(C)O +500126,CC(C)=C[C@@H]1CO[C@]23C[C@]4(CO2)[C@H](CC[C@@H]2[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](CO)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]24C)[C@H]3[C@@]1(C)O,899.49988,[M+H]+,15.0,val,CC(C)=C[C@@H]1CO[C@]23C[C@]4(CO2)[C@H](CC[C@@H]2[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](CO)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]24C)[C@H]3[C@@]1(C)O +500127,CC(C)=C[C@@H]1CO[C@]23C[C@]4(CO2)[C@H](CC[C@@H]2[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](CO)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]24C)[C@H]3[C@@]1(C)O,899.49988,[M+H]+,60.0,val,CC(C)=C[C@@H]1CO[C@]23C[C@]4(CO2)[C@H](CC[C@@H]2[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](CO)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]24C)[C@H]3[C@@]1(C)O +500128,CO[C@H]1CC[C@@H](O[C@H]2C[C@H]([C@]3(C)CC[C@]4(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)/C=C(\C)C(=O)[C@H](C)C[C@H](C)C(=O)O)O4)O3)O[C@]3(O[C@@H]([C@H]4O[C@@](O)(CO)[C@H](C)C[C@@H]4C)C[C@@H]3C)[C@@H]2C)O[C@@H]1C,865.53188,[M-H]-,20.0,val,CO[C@H]1CC[C@@H](O[C@H]2C[C@H]([C@]3(C)CC[C@]4(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)/C=C(\C)C(=O)[C@H](C)C[C@H](C)C(=O)O)O4)O3)O[C@]3(O[C@@H]([C@H]4O[C@@](O)(CO)[C@H](C)C[C@@H]4C)C[C@@H]3C)[C@@H]2C)O[C@@H]1C +500129,CO[C@H]1CC[C@@H](O[C@H]2C[C@H]([C@]3(C)CC[C@]4(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)/C=C(\C)C(=O)[C@H](C)C[C@H](C)C(=O)O)O4)O3)O[C@]3(O[C@@H]([C@H]4O[C@@](O)(CO)[C@H](C)C[C@@H]4C)C[C@@H]3C)[C@@H]2C)O[C@@H]1C,865.53188,[M-H]-,20.0,val,CO[C@H]1CC[C@@H](O[C@H]2C[C@H]([C@]3(C)CC[C@]4(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)/C=C(\C)C(=O)[C@H](C)C[C@H](C)C(=O)O)O4)O3)O[C@]3(O[C@@H]([C@H]4O[C@@](O)(CO)[C@H](C)C[C@@H]4C)C[C@@H]3C)[C@@H]2C)O[C@@H]1C +500130,CO[C@H]1CC[C@@H](O[C@H]2C[C@H]([C@]3(C)CC[C@]4(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)/C=C(\C)C(=O)[C@H](C)C[C@H](C)C(=O)O)O4)O3)O[C@]3(O[C@@H]([C@H]4O[C@@](O)(CO)[C@H](C)C[C@@H]4C)C[C@@H]3C)[C@@H]2C)O[C@@H]1C,865.53188,[M-H]-,60.0,val,CO[C@H]1CC[C@@H](O[C@H]2C[C@H]([C@]3(C)CC[C@]4(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)/C=C(\C)C(=O)[C@H](C)C[C@H](C)C(=O)O)O4)O3)O[C@]3(O[C@@H]([C@H]4O[C@@](O)(CO)[C@H](C)C[C@@H]4C)C[C@@H]3C)[C@@H]2C)O[C@@H]1C +500131,CO[C@H]1CC[C@@H](O[C@H]2C[C@H]([C@]3(C)CC[C@]4(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)/C=C(\C)C(=O)[C@H](C)C[C@H](C)C(=O)O)O4)O3)O[C@]3(O[C@@H]([C@H]4O[C@@](O)(CO)[C@H](C)C[C@@H]4C)C[C@@H]3C)[C@@H]2C)O[C@@H]1C,865.53188,[M-H]-,20.0,val,CO[C@H]1CC[C@@H](O[C@H]2C[C@H]([C@]3(C)CC[C@]4(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)/C=C(\C)C(=O)[C@H](C)C[C@H](C)C(=O)O)O4)O3)O[C@]3(O[C@@H]([C@H]4O[C@@](O)(CO)[C@H](C)C[C@@H]4C)C[C@@H]3C)[C@@H]2C)O[C@@H]1C +500132,CO[C@H]1CC[C@@H](O[C@H]2C[C@H]([C@]3(C)CC[C@]4(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)/C=C(\C)C(=O)[C@H](C)C[C@H](C)C(=O)O)O4)O3)O[C@]3(O[C@@H]([C@H]4O[C@@](O)(CO)[C@H](C)C[C@@H]4C)C[C@@H]3C)[C@@H]2C)O[C@@H]1C,865.53188,[M-H]-,45.0,val,CO[C@H]1CC[C@@H](O[C@H]2C[C@H]([C@]3(C)CC[C@]4(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)/C=C(\C)C(=O)[C@H](C)C[C@H](C)C(=O)O)O4)O3)O[C@]3(O[C@@H]([C@H]4O[C@@](O)(CO)[C@H](C)C[C@@H]4C)C[C@@H]3C)[C@@H]2C)O[C@@H]1C +500133,CO[C@H]1CC[C@@H](O[C@H]2C[C@H]([C@]3(C)CC[C@]4(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)/C=C(\C)C(=O)[C@H](C)C[C@H](C)C(=O)O)O4)O3)O[C@]3(O[C@@H]([C@H]4O[C@@](O)(CO)[C@H](C)C[C@@H]4C)C[C@@H]3C)[C@@H]2C)O[C@@H]1C,865.53188,[M-H]-,60.0,val,CO[C@H]1CC[C@@H](O[C@H]2C[C@H]([C@]3(C)CC[C@]4(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)/C=C(\C)C(=O)[C@H](C)C[C@H](C)C(=O)O)O4)O3)O[C@]3(O[C@@H]([C@H]4O[C@@](O)(CO)[C@H](C)C[C@@H]4C)C[C@@H]3C)[C@@H]2C)O[C@@H]1C +500134,CO[C@H]1CC[C@@H](O[C@H]2C[C@H]([C@]3(C)CC[C@]4(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)/C=C(\C)C(=O)[C@H](C)C[C@H](C)C(=O)O)O4)O3)O[C@]3(O[C@@H]([C@H]4O[C@@](O)(CO)[C@H](C)C[C@@H]4C)C[C@@H]3C)[C@@H]2C)O[C@@H]1C,865.53188,[M-H]-,20.0,val,CO[C@H]1CC[C@@H](O[C@H]2C[C@H]([C@]3(C)CC[C@]4(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)/C=C(\C)C(=O)[C@H](C)C[C@H](C)C(=O)O)O4)O3)O[C@]3(O[C@@H]([C@H]4O[C@@](O)(CO)[C@H](C)C[C@@H]4C)C[C@@H]3C)[C@@H]2C)O[C@@H]1C +500135,CO[C@H]1CC[C@@H](O[C@H]2C[C@H]([C@]3(C)CC[C@]4(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)/C=C(\C)C(=O)[C@H](C)C[C@H](C)C(=O)O)O4)O3)O[C@]3(O[C@@H]([C@H]4O[C@@](O)(CO)[C@H](C)C[C@@H]4C)C[C@@H]3C)[C@@H]2C)O[C@@H]1C,865.53188,[M-H]-,45.0,val,CO[C@H]1CC[C@@H](O[C@H]2C[C@H]([C@]3(C)CC[C@]4(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)/C=C(\C)C(=O)[C@H](C)C[C@H](C)C(=O)O)O4)O3)O[C@]3(O[C@@H]([C@H]4O[C@@](O)(CO)[C@H](C)C[C@@H]4C)C[C@@H]3C)[C@@H]2C)O[C@@H]1C +500136,CO[C@H]1CC[C@@H](O[C@H]2C[C@H]([C@]3(C)CC[C@]4(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)/C=C(\C)C(=O)[C@H](C)C[C@H](C)C(=O)O)O4)O3)O[C@]3(O[C@@H]([C@H]4O[C@@](O)(CO)[C@H](C)C[C@@H]4C)C[C@@H]3C)[C@@H]2C)O[C@@H]1C,901.50856,[M+Cl]-,15.0,val,CO[C@H]1CC[C@@H](O[C@H]2C[C@H]([C@]3(C)CC[C@]4(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)/C=C(\C)C(=O)[C@H](C)C[C@H](C)C(=O)O)O4)O3)O[C@]3(O[C@@H]([C@H]4O[C@@](O)(CO)[C@H](C)C[C@@H]4C)C[C@@H]3C)[C@@H]2C)O[C@@H]1C +500137,CO[C@H]1CC[C@@H](O[C@H]2C[C@H]([C@]3(C)CC[C@]4(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)/C=C(\C)C(=O)[C@H](C)C[C@H](C)C(=O)O)O4)O3)O[C@]3(O[C@@H]([C@H]4O[C@@](O)(CO)[C@H](C)C[C@@H]4C)C[C@@H]3C)[C@@H]2C)O[C@@H]1C,901.50856,[M+Cl]-,15.0,val,CO[C@H]1CC[C@@H](O[C@H]2C[C@H]([C@]3(C)CC[C@]4(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)/C=C(\C)C(=O)[C@H](C)C[C@H](C)C(=O)O)O4)O3)O[C@]3(O[C@@H]([C@H]4O[C@@](O)(CO)[C@H](C)C[C@@H]4C)C[C@@H]3C)[C@@H]2C)O[C@@H]1C +500138,CO[C@H]1CC[C@@H](O[C@H]2C[C@H]([C@]3(C)CC[C@]4(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)/C=C(\C)C(=O)[C@H](C)C[C@H](C)C(=O)O)O4)O3)O[C@]3(O[C@@H]([C@H]4O[C@@](O)(CO)[C@H](C)C[C@@H]4C)C[C@@H]3C)[C@@H]2C)O[C@@H]1C,865.53188,[M-H]-,20.0,val,CO[C@H]1CC[C@@H](O[C@H]2C[C@H]([C@]3(C)CC[C@]4(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)/C=C(\C)C(=O)[C@H](C)C[C@H](C)C(=O)O)O4)O3)O[C@]3(O[C@@H]([C@H]4O[C@@](O)(CO)[C@H](C)C[C@@H]4C)C[C@@H]3C)[C@@H]2C)O[C@@H]1C +500139,CO[C@H]1CC[C@@H](O[C@H]2C[C@H]([C@]3(C)CC[C@]4(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)/C=C(\C)C(=O)[C@H](C)C[C@H](C)C(=O)O)O4)O3)O[C@]3(O[C@@H]([C@H]4O[C@@](O)(CO)[C@H](C)C[C@@H]4C)C[C@@H]3C)[C@@H]2C)O[C@@H]1C,865.53188,[M-H]-,20.0,val,CO[C@H]1CC[C@@H](O[C@H]2C[C@H]([C@]3(C)CC[C@]4(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)/C=C(\C)C(=O)[C@H](C)C[C@H](C)C(=O)O)O4)O3)O[C@]3(O[C@@H]([C@H]4O[C@@](O)(CO)[C@H](C)C[C@@H]4C)C[C@@H]3C)[C@@H]2C)O[C@@H]1C +500140,CO[C@H]1CC[C@@H](O[C@H]2C[C@H]([C@]3(C)CC[C@]4(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)/C=C(\C)C(=O)[C@H](C)C[C@H](C)C(=O)O)O4)O3)O[C@]3(O[C@@H]([C@H]4O[C@@](O)(CO)[C@H](C)C[C@@H]4C)C[C@@H]3C)[C@@H]2C)O[C@@H]1C,865.53188,[M-H]-,60.0,val,CO[C@H]1CC[C@@H](O[C@H]2C[C@H]([C@]3(C)CC[C@]4(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)/C=C(\C)C(=O)[C@H](C)C[C@H](C)C(=O)O)O4)O3)O[C@]3(O[C@@H]([C@H]4O[C@@](O)(CO)[C@H](C)C[C@@H]4C)C[C@@H]3C)[C@@H]2C)O[C@@H]1C +500141,CO[C@H]1CC[C@@H](O[C@H]2C[C@H]([C@]3(C)CC[C@]4(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)/C=C(\C)C(=O)[C@H](C)C[C@H](C)C(=O)O)O4)O3)O[C@]3(O[C@@H]([C@H]4O[C@@](O)(CO)[C@H](C)C[C@@H]4C)C[C@@H]3C)[C@@H]2C)O[C@@H]1C,865.53188,[M-H]-,45.0,val,CO[C@H]1CC[C@@H](O[C@H]2C[C@H]([C@]3(C)CC[C@]4(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)/C=C(\C)C(=O)[C@H](C)C[C@H](C)C(=O)O)O4)O3)O[C@]3(O[C@@H]([C@H]4O[C@@](O)(CO)[C@H](C)C[C@@H]4C)C[C@@H]3C)[C@@H]2C)O[C@@H]1C +500142,CO[C@H]1CC[C@@H](O[C@H]2C[C@H]([C@]3(C)CC[C@]4(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)/C=C(\C)C(=O)[C@H](C)C[C@H](C)C(=O)O)O4)O3)O[C@]3(O[C@@H]([C@H]4O[C@@](O)(CO)[C@H](C)C[C@@H]4C)C[C@@H]3C)[C@@H]2C)O[C@@H]1C,865.53188,[M-H]-,60.0,val,CO[C@H]1CC[C@@H](O[C@H]2C[C@H]([C@]3(C)CC[C@]4(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)/C=C(\C)C(=O)[C@H](C)C[C@H](C)C(=O)O)O4)O3)O[C@]3(O[C@@H]([C@H]4O[C@@](O)(CO)[C@H](C)C[C@@H]4C)C[C@@H]3C)[C@@H]2C)O[C@@H]1C +500143,CO[C@H]1CC[C@@H](O[C@H]2C[C@H]([C@]3(C)CC[C@]4(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)/C=C(\C)C(=O)[C@H](C)C[C@H](C)C(=O)O)O4)O3)O[C@]3(O[C@@H]([C@H]4O[C@@](O)(CO)[C@H](C)C[C@@H]4C)C[C@@H]3C)[C@@H]2C)O[C@@H]1C,865.53188,[M-H]-,45.0,val,CO[C@H]1CC[C@@H](O[C@H]2C[C@H]([C@]3(C)CC[C@]4(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)/C=C(\C)C(=O)[C@H](C)C[C@H](C)C(=O)O)O4)O3)O[C@]3(O[C@@H]([C@H]4O[C@@](O)(CO)[C@H](C)C[C@@H]4C)C[C@@H]3C)[C@@H]2C)O[C@@H]1C +500144,CO[C@H]1CC[C@@H](O[C@H]2C[C@H]([C@]3(C)CC[C@]4(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)/C=C(\C)C(=O)[C@H](C)C[C@H](C)C(=O)O)O4)O3)O[C@]3(O[C@@H]([C@H]4O[C@@](O)(CO)[C@H](C)C[C@@H]4C)C[C@@H]3C)[C@@H]2C)O[C@@H]1C,884.57298,[M+NH4]+,20.0,val,CO[C@H]1CC[C@@H](O[C@H]2C[C@H]([C@]3(C)CC[C@]4(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)/C=C(\C)C(=O)[C@H](C)C[C@H](C)C(=O)O)O4)O3)O[C@]3(O[C@@H]([C@H]4O[C@@](O)(CO)[C@H](C)C[C@@H]4C)C[C@@H]3C)[C@@H]2C)O[C@@H]1C +500145,CO[C@H]1CC[C@@H](O[C@H]2C[C@H]([C@]3(C)CC[C@]4(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)/C=C(\C)C(=O)[C@H](C)C[C@H](C)C(=O)O)O4)O3)O[C@]3(O[C@@H]([C@H]4O[C@@](O)(CO)[C@H](C)C[C@@H]4C)C[C@@H]3C)[C@@H]2C)O[C@@H]1C,884.57298,[M+NH4]+,20.0,val,CO[C@H]1CC[C@@H](O[C@H]2C[C@H]([C@]3(C)CC[C@]4(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)/C=C(\C)C(=O)[C@H](C)C[C@H](C)C(=O)O)O4)O3)O[C@]3(O[C@@H]([C@H]4O[C@@](O)(CO)[C@H](C)C[C@@H]4C)C[C@@H]3C)[C@@H]2C)O[C@@H]1C +500146,CO[C@H]1CC[C@@H](O[C@H]2C[C@H]([C@]3(C)CC[C@]4(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)/C=C(\C)C(=O)[C@H](C)C[C@H](C)C(=O)O)O4)O3)O[C@]3(O[C@@H]([C@H]4O[C@@](O)(CO)[C@H](C)C[C@@H]4C)C[C@@H]3C)[C@@H]2C)O[C@@H]1C,884.57298,[M+NH4]+,60.0,val,CO[C@H]1CC[C@@H](O[C@H]2C[C@H]([C@]3(C)CC[C@]4(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)/C=C(\C)C(=O)[C@H](C)C[C@H](C)C(=O)O)O4)O3)O[C@]3(O[C@@H]([C@H]4O[C@@](O)(CO)[C@H](C)C[C@@H]4C)C[C@@H]3C)[C@@H]2C)O[C@@H]1C +500147,CO[C@H]1CC[C@@H](O[C@H]2C[C@H]([C@]3(C)CC[C@]4(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)/C=C(\C)C(=O)[C@H](C)C[C@H](C)C(=O)O)O4)O3)O[C@]3(O[C@@H]([C@H]4O[C@@](O)(CO)[C@H](C)C[C@@H]4C)C[C@@H]3C)[C@@H]2C)O[C@@H]1C,884.57298,[M+NH4]+,15.0,val,CO[C@H]1CC[C@@H](O[C@H]2C[C@H]([C@]3(C)CC[C@]4(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)/C=C(\C)C(=O)[C@H](C)C[C@H](C)C(=O)O)O4)O3)O[C@]3(O[C@@H]([C@H]4O[C@@](O)(CO)[C@H](C)C[C@@H]4C)C[C@@H]3C)[C@@H]2C)O[C@@H]1C +500148,CO[C@H]1CC[C@@H](O[C@H]2C[C@H]([C@]3(C)CC[C@]4(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)/C=C(\C)C(=O)[C@H](C)C[C@H](C)C(=O)O)O4)O3)O[C@]3(O[C@@H]([C@H]4O[C@@](O)(CO)[C@H](C)C[C@@H]4C)C[C@@H]3C)[C@@H]2C)O[C@@H]1C,884.57298,[M+NH4]+,20.0,val,CO[C@H]1CC[C@@H](O[C@H]2C[C@H]([C@]3(C)CC[C@]4(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)/C=C(\C)C(=O)[C@H](C)C[C@H](C)C(=O)O)O4)O3)O[C@]3(O[C@@H]([C@H]4O[C@@](O)(CO)[C@H](C)C[C@@H]4C)C[C@@H]3C)[C@@H]2C)O[C@@H]1C +500149,CO[C@H]1CC[C@@H](O[C@H]2C[C@H]([C@]3(C)CC[C@]4(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)/C=C(\C)C(=O)[C@H](C)C[C@H](C)C(=O)O)O4)O3)O[C@]3(O[C@@H]([C@H]4O[C@@](O)(CO)[C@H](C)C[C@@H]4C)C[C@@H]3C)[C@@H]2C)O[C@@H]1C,889.52838,[M+Na]+,20.0,val,CO[C@H]1CC[C@@H](O[C@H]2C[C@H]([C@]3(C)CC[C@]4(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)/C=C(\C)C(=O)[C@H](C)C[C@H](C)C(=O)O)O4)O3)O[C@]3(O[C@@H]([C@H]4O[C@@](O)(CO)[C@H](C)C[C@@H]4C)C[C@@H]3C)[C@@H]2C)O[C@@H]1C +500150,CO[C@H]1CC[C@@H](O[C@H]2C[C@H]([C@]3(C)CC[C@]4(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)/C=C(\C)C(=O)[C@H](C)C[C@H](C)C(=O)O)O4)O3)O[C@]3(O[C@@H]([C@H]4O[C@@](O)(CO)[C@H](C)C[C@@H]4C)C[C@@H]3C)[C@@H]2C)O[C@@H]1C,889.52838,[M+Na]+,20.0,val,CO[C@H]1CC[C@@H](O[C@H]2C[C@H]([C@]3(C)CC[C@]4(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)/C=C(\C)C(=O)[C@H](C)C[C@H](C)C(=O)O)O4)O3)O[C@]3(O[C@@H]([C@H]4O[C@@](O)(CO)[C@H](C)C[C@@H]4C)C[C@@H]3C)[C@@H]2C)O[C@@H]1C +500151,CO[C@H]1CC[C@@H](O[C@H]2C[C@H]([C@]3(C)CC[C@]4(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)/C=C(\C)C(=O)[C@H](C)C[C@H](C)C(=O)O)O4)O3)O[C@]3(O[C@@H]([C@H]4O[C@@](O)(CO)[C@H](C)C[C@@H]4C)C[C@@H]3C)[C@@H]2C)O[C@@H]1C,889.52838,[M+Na]+,60.0,val,CO[C@H]1CC[C@@H](O[C@H]2C[C@H]([C@]3(C)CC[C@]4(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)/C=C(\C)C(=O)[C@H](C)C[C@H](C)C(=O)O)O4)O3)O[C@]3(O[C@@H]([C@H]4O[C@@](O)(CO)[C@H](C)C[C@@H]4C)C[C@@H]3C)[C@@H]2C)O[C@@H]1C +500152,CO[C@H]1CC[C@@H](O[C@H]2C[C@H]([C@]3(C)CC[C@]4(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)/C=C(\C)C(=O)[C@H](C)C[C@H](C)C(=O)O)O4)O3)O[C@]3(O[C@@H]([C@H]4O[C@@](O)(CO)[C@H](C)C[C@@H]4C)C[C@@H]3C)[C@@H]2C)O[C@@H]1C,889.52838,[M+Na]+,60.0,val,CO[C@H]1CC[C@@H](O[C@H]2C[C@H]([C@]3(C)CC[C@]4(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)/C=C(\C)C(=O)[C@H](C)C[C@H](C)C(=O)O)O4)O3)O[C@]3(O[C@@H]([C@H]4O[C@@](O)(CO)[C@H](C)C[C@@H]4C)C[C@@H]3C)[C@@H]2C)O[C@@H]1C +500153,CO[C@H]1CC[C@@H](O[C@H]2C[C@H]([C@]3(C)CC[C@]4(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)/C=C(\C)C(=O)[C@H](C)C[C@H](C)C(=O)O)O4)O3)O[C@]3(O[C@@H]([C@H]4O[C@@](O)(CO)[C@H](C)C[C@@H]4C)C[C@@H]3C)[C@@H]2C)O[C@@H]1C,884.57298,[M+NH4]+,20.0,val,CO[C@H]1CC[C@@H](O[C@H]2C[C@H]([C@]3(C)CC[C@]4(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)/C=C(\C)C(=O)[C@H](C)C[C@H](C)C(=O)O)O4)O3)O[C@]3(O[C@@H]([C@H]4O[C@@](O)(CO)[C@H](C)C[C@@H]4C)C[C@@H]3C)[C@@H]2C)O[C@@H]1C +500154,CO[C@H]1CC[C@@H](O[C@H]2C[C@H]([C@]3(C)CC[C@]4(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)/C=C(\C)C(=O)[C@H](C)C[C@H](C)C(=O)O)O4)O3)O[C@]3(O[C@@H]([C@H]4O[C@@](O)(CO)[C@H](C)C[C@@H]4C)C[C@@H]3C)[C@@H]2C)O[C@@H]1C,884.57298,[M+NH4]+,20.0,val,CO[C@H]1CC[C@@H](O[C@H]2C[C@H]([C@]3(C)CC[C@]4(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)/C=C(\C)C(=O)[C@H](C)C[C@H](C)C(=O)O)O4)O3)O[C@]3(O[C@@H]([C@H]4O[C@@](O)(CO)[C@H](C)C[C@@H]4C)C[C@@H]3C)[C@@H]2C)O[C@@H]1C +500155,CO[C@H]1CC[C@@H](O[C@H]2C[C@H]([C@]3(C)CC[C@]4(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)/C=C(\C)C(=O)[C@H](C)C[C@H](C)C(=O)O)O4)O3)O[C@]3(O[C@@H]([C@H]4O[C@@](O)(CO)[C@H](C)C[C@@H]4C)C[C@@H]3C)[C@@H]2C)O[C@@H]1C,884.57298,[M+NH4]+,60.0,val,CO[C@H]1CC[C@@H](O[C@H]2C[C@H]([C@]3(C)CC[C@]4(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)/C=C(\C)C(=O)[C@H](C)C[C@H](C)C(=O)O)O4)O3)O[C@]3(O[C@@H]([C@H]4O[C@@](O)(CO)[C@H](C)C[C@@H]4C)C[C@@H]3C)[C@@H]2C)O[C@@H]1C +500156,CO[C@H]1CC[C@@H](O[C@H]2C[C@H]([C@]3(C)CC[C@]4(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)/C=C(\C)C(=O)[C@H](C)C[C@H](C)C(=O)O)O4)O3)O[C@]3(O[C@@H]([C@H]4O[C@@](O)(CO)[C@H](C)C[C@@H]4C)C[C@@H]3C)[C@@H]2C)O[C@@H]1C,884.57298,[M+NH4]+,15.0,val,CO[C@H]1CC[C@@H](O[C@H]2C[C@H]([C@]3(C)CC[C@]4(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)/C=C(\C)C(=O)[C@H](C)C[C@H](C)C(=O)O)O4)O3)O[C@]3(O[C@@H]([C@H]4O[C@@](O)(CO)[C@H](C)C[C@@H]4C)C[C@@H]3C)[C@@H]2C)O[C@@H]1C +500157,CO[C@H]1CC[C@@H](O[C@H]2C[C@H]([C@]3(C)CC[C@]4(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)/C=C(\C)C(=O)[C@H](C)C[C@H](C)C(=O)O)O4)O3)O[C@]3(O[C@@H]([C@H]4O[C@@](O)(CO)[C@H](C)C[C@@H]4C)C[C@@H]3C)[C@@H]2C)O[C@@H]1C,884.57298,[M+NH4]+,20.0,val,CO[C@H]1CC[C@@H](O[C@H]2C[C@H]([C@]3(C)CC[C@]4(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)/C=C(\C)C(=O)[C@H](C)C[C@H](C)C(=O)O)O4)O3)O[C@]3(O[C@@H]([C@H]4O[C@@](O)(CO)[C@H](C)C[C@@H]4C)C[C@@H]3C)[C@@H]2C)O[C@@H]1C +500158,CO[C@H]1CC[C@@H](O[C@H]2C[C@H]([C@]3(C)CC[C@]4(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)/C=C(\C)C(=O)[C@H](C)C[C@H](C)C(=O)O)O4)O3)O[C@]3(O[C@@H]([C@H]4O[C@@](O)(CO)[C@H](C)C[C@@H]4C)C[C@@H]3C)[C@@H]2C)O[C@@H]1C,889.52838,[M+Na]+,20.0,val,CO[C@H]1CC[C@@H](O[C@H]2C[C@H]([C@]3(C)CC[C@]4(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)/C=C(\C)C(=O)[C@H](C)C[C@H](C)C(=O)O)O4)O3)O[C@]3(O[C@@H]([C@H]4O[C@@](O)(CO)[C@H](C)C[C@@H]4C)C[C@@H]3C)[C@@H]2C)O[C@@H]1C +500159,CO[C@H]1CC[C@@H](O[C@H]2C[C@H]([C@]3(C)CC[C@]4(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)/C=C(\C)C(=O)[C@H](C)C[C@H](C)C(=O)O)O4)O3)O[C@]3(O[C@@H]([C@H]4O[C@@](O)(CO)[C@H](C)C[C@@H]4C)C[C@@H]3C)[C@@H]2C)O[C@@H]1C,889.52838,[M+Na]+,20.0,val,CO[C@H]1CC[C@@H](O[C@H]2C[C@H]([C@]3(C)CC[C@]4(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)/C=C(\C)C(=O)[C@H](C)C[C@H](C)C(=O)O)O4)O3)O[C@]3(O[C@@H]([C@H]4O[C@@](O)(CO)[C@H](C)C[C@@H]4C)C[C@@H]3C)[C@@H]2C)O[C@@H]1C +500160,CO[C@H]1CC[C@@H](O[C@H]2C[C@H]([C@]3(C)CC[C@]4(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)/C=C(\C)C(=O)[C@H](C)C[C@H](C)C(=O)O)O4)O3)O[C@]3(O[C@@H]([C@H]4O[C@@](O)(CO)[C@H](C)C[C@@H]4C)C[C@@H]3C)[C@@H]2C)O[C@@H]1C,889.52838,[M+Na]+,60.0,val,CO[C@H]1CC[C@@H](O[C@H]2C[C@H]([C@]3(C)CC[C@]4(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)/C=C(\C)C(=O)[C@H](C)C[C@H](C)C(=O)O)O4)O3)O[C@]3(O[C@@H]([C@H]4O[C@@](O)(CO)[C@H](C)C[C@@H]4C)C[C@@H]3C)[C@@H]2C)O[C@@H]1C +500161,CO[C@H]1CC[C@@H](O[C@H]2C[C@H]([C@]3(C)CC[C@]4(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)/C=C(\C)C(=O)[C@H](C)C[C@H](C)C(=O)O)O4)O3)O[C@]3(O[C@@H]([C@H]4O[C@@](O)(CO)[C@H](C)C[C@@H]4C)C[C@@H]3C)[C@@H]2C)O[C@@H]1C,889.52838,[M+Na]+,45.0,val,CO[C@H]1CC[C@@H](O[C@H]2C[C@H]([C@]3(C)CC[C@]4(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)/C=C(\C)C(=O)[C@H](C)C[C@H](C)C(=O)O)O4)O3)O[C@]3(O[C@@H]([C@H]4O[C@@](O)(CO)[C@H](C)C[C@@H]4C)C[C@@H]3C)[C@@H]2C)O[C@@H]1C +500162,O=c1cc(Cl)[nH]nc1Cl,162.94714,[M-H]-,20.0,val,O=c1cc(Cl)[nH]nc1Cl +500163,O=c1cc(Cl)[nH]nc1Cl,162.94714,[M-H]-,20.0,val,O=c1cc(Cl)[nH]nc1Cl +500164,O=c1cc(Cl)[nH]nc1Cl,162.94714,[M-H]-,60.0,val,O=c1cc(Cl)[nH]nc1Cl +500165,O=c1cc(Cl)[nH]nc1Cl,162.94714,[M-H]-,20.0,val,O=c1cc(Cl)[nH]nc1Cl +500166,O=c1cc(Cl)[nH]nc1Cl,162.94714,[M-H]-,45.0,val,O=c1cc(Cl)[nH]nc1Cl +500167,O=c1cc(Cl)[nH]nc1Cl,162.94714,[M-H]-,60.0,val,O=c1cc(Cl)[nH]nc1Cl +500168,O=c1cc(Cl)[nH]nc1Cl,162.94714,[M-H]-,20.0,val,O=c1cc(Cl)[nH]nc1Cl +500169,O=c1cc(Cl)[nH]nc1Cl,162.94714,[M-H]-,45.0,val,O=c1cc(Cl)[nH]nc1Cl +500170,O=c1cc(Cl)[nH]nc1Cl,164.96169,[M+H]+,20.0,val,O=c1cc(Cl)[nH]nc1Cl +500171,O=c1cc(Cl)[nH]nc1Cl,164.96169,[M+H]+,20.0,val,O=c1cc(Cl)[nH]nc1Cl +500172,O=c1cc(Cl)[nH]nc1Cl,164.96169,[M+H]+,60.0,val,O=c1cc(Cl)[nH]nc1Cl +500173,O=c1cc(Cl)[nH]nc1Cl,164.96169,[M+H]+,20.0,val,O=c1cc(Cl)[nH]nc1Cl +500174,O=c1cc(Cl)[nH]nc1Cl,164.96169,[M+H]+,45.0,val,O=c1cc(Cl)[nH]nc1Cl +500175,O=C(O)c1c(F)cn[nH]1,129.01058,[M-H]-,15.0,val,O=C(O)c1[nH]ncc1F +500176,O=C(O)c1c(F)cn[nH]1,129.01058,[M-H]-,20.0,val,O=C(O)c1[nH]ncc1F +500177,O=C(O)c1c(F)cn[nH]1,129.01058,[M-H]-,60.0,val,O=C(O)c1[nH]ncc1F +500178,O=C(O)c1c(F)cn[nH]1,129.01058,[M-H]-,15.0,val,O=C(O)c1[nH]ncc1F +500179,O=c1[nH]cc(F)c(=O)[nH]1,129.01058,[M-H]-,20.0,val,O=c1[nH]cc(F)c(=O)[nH]1 +500180,O=c1[nH]cc(F)c(=O)[nH]1,129.01058,[M-H]-,60.0,val,O=c1[nH]cc(F)c(=O)[nH]1 +500181,O=c1[nH]cc(F)c(=O)[nH]1,129.01058,[M-H]-,15.0,val,O=c1[nH]cc(F)c(=O)[nH]1 +500182,O=c1[nH]cc(F)c(=O)[nH]1,129.01058,[M-H]-,20.0,val,O=c1[nH]cc(F)c(=O)[nH]1 +500183,O=c1[nH]cc(F)c(=O)[nH]1,129.01058,[M-H]-,20.0,val,O=c1[nH]cc(F)c(=O)[nH]1 +500184,O=c1[nH]cc(F)c(=O)[nH]1,129.01058,[M-H]-,60.0,val,O=c1[nH]cc(F)c(=O)[nH]1 +500185,O=c1[nH]cc(F)c(=O)[nH]1,129.01058,[M-H]-,30.0,val,O=c1[nH]cc(F)c(=O)[nH]1 +500186,O=c1[nH]cc(F)c(=O)[nH]1,129.01058,[M-H]-,20.0,val,O=c1[nH]cc(F)c(=O)[nH]1 +500187,Nc1c(F)cnc(=O)[nH]1,130.04112,[M+H]+,20.0,val,Nc1[nH]c(=O)ncc1F +500188,Nc1c(F)cnc(=O)[nH]1,130.04112,[M+H]+,20.0,val,Nc1[nH]c(=O)ncc1F +500189,Nc1c(F)cnc(=O)[nH]1,130.04112,[M+H]+,60.0,val,Nc1[nH]c(=O)ncc1F +500190,Nc1c(F)cnc(=O)[nH]1,130.04112,[M+H]+,20.0,val,Nc1[nH]c(=O)ncc1F +500191,Nc1c(F)cnc(=O)[nH]1,130.04112,[M+H]+,45.0,val,Nc1[nH]c(=O)ncc1F +500192,Nc1c(F)cnc(=O)[nH]1,130.04112,[M+H]+,20.0,val,Nc1[nH]c(=O)ncc1F +500193,Nc1c(F)cnc(=O)[nH]1,130.04112,[M+H]+,20.0,val,Nc1[nH]c(=O)ncc1F +500194,Nc1c(F)cnc(=O)[nH]1,130.04112,[M+H]+,60.0,val,Nc1[nH]c(=O)ncc1F +500195,Nc1c(F)cnc(=O)[nH]1,130.04112,[M+H]+,20.0,val,Nc1[nH]c(=O)ncc1F +500196,Nc1c(F)cnc(=O)[nH]1,130.04112,[M+H]+,45.0,val,Nc1[nH]c(=O)ncc1F +500197,Nc1c(F)cnc(=O)[nH]1,130.04112,[M+H]+,60.0,val,Nc1[nH]c(=O)ncc1F +500198,Nc1c(F)cnc(=O)[nH]1,130.04112,[M+H]+,20.0,val,Nc1[nH]c(=O)ncc1F +500199,Nc1c(F)cnc(=O)[nH]1,130.04112,[M+H]+,45.0,val,Nc1[nH]c(=O)ncc1F +500200,O=C(O)Cc1csnn1,145.00662,[M+H]+,20.0,val,O=C(O)Cc1csnn1 +500201,O=C(O)Cc1csnn1,145.00662,[M+H]+,20.0,val,O=C(O)Cc1csnn1 +500202,O=C(O)Cc1csnn1,145.00662,[M+H]+,60.0,val,O=C(O)Cc1csnn1 +500203,O=C(O)Cc1csnn1,145.00662,[M+H]+,20.0,val,O=C(O)Cc1csnn1 +500204,O=C(O)Cc1csnn1,145.00662,[M+H]+,45.0,val,O=C(O)Cc1csnn1 +500205,O=C1CC(=O)NC(S)=N1,142.99207,[M-H]-,20.0,val,O=C1CC(=O)NC(S)=N1 +500206,O=C1CC(=O)NC(S)=N1,142.99207,[M-H]-,45.0,val,O=C1CC(=O)NC(S)=N1 +500207,O=C1CC(=O)NC(S)=N1,142.99207,[M-H]-,60.0,val,O=C1CC(=O)NC(S)=N1 +500208,O=C1CC(=O)NC(S)=N1,142.99207,[M-H]-,20.0,val,O=C1CC(=O)NC(S)=N1 +500209,O=C1CC(=O)NC(S)=N1,142.99207,[M-H]-,20.0,val,O=C1CC(=O)NC(S)=N1 +500210,O=C1CC(=O)NC(S)=N1,142.99207,[M-H]-,45.0,val,O=C1CC(=O)NC(S)=N1 +500211,O=C1CC(=O)NC(S)=N1,142.99207,[M-H]-,60.0,val,O=C1CC(=O)NC(S)=N1 +500212,Nc1cc(=O)[nH]c(N)n1,127.06144,[M+H]+,20.0,val,Nc1cc(=O)[nH]c(N)n1 +500213,Nc1cc(=O)[nH]c(N)n1,127.06144,[M+H]+,20.0,val,Nc1cc(=O)[nH]c(N)n1 +500214,Nc1cc(=O)[nH]c(N)n1,127.06144,[M+H]+,60.0,val,Nc1cc(=O)[nH]c(N)n1 +500215,Nc1cc(=O)[nH]c(N)n1,127.06144,[M+H]+,20.0,val,Nc1cc(=O)[nH]c(N)n1 +500216,Nc1cc(=O)[nH]c(N)n1,127.06144,[M+H]+,45.0,val,Nc1cc(=O)[nH]c(N)n1 +500217,O=C(O)C(O)C(O)C(=O)O,149.00916,[M-H]-,20.0,val,O=C(O)C(O)C(O)C(=O)O +500218,O=C(O)C(O)C(O)C(=O)O,149.00916,[M-H]-,20.0,val,O=C(O)C(O)C(O)C(=O)O +500219,O=C(O)C(O)C(O)C(=O)O,149.00916,[M-H]-,60.0,val,O=C(O)C(O)C(O)C(=O)O +500220,O=C(O)C(O)C(O)C(=O)O,149.00916,[M-H]-,30.0,val,O=C(O)C(O)C(O)C(=O)O +500221,O=C(O)C(O)C(O)C(=O)O,149.00916,[M-H]-,20.0,val,O=C(O)C(O)C(O)C(=O)O +500222,O=C(O)C(O)C(O)C(=O)O,149.00916,[M-H]-,20.0,val,O=C(O)C(O)C(O)C(=O)O +500223,O=C(O)C(O)C(O)C(=O)O,149.00916,[M-H]-,20.0,val,O=C(O)C(O)C(O)C(=O)O +500224,O=C(O)C(O)C(O)C(=O)O,149.00916,[M-H]-,60.0,val,O=C(O)C(O)C(O)C(=O)O +500225,O=C(O)C(O)C(O)C(=O)O,149.00916,[M-H]-,30.0,val,O=C(O)C(O)C(O)C(=O)O +500226,O=C(O)C(O)C(O)C(=O)O,149.00916,[M-H]-,20.0,val,O=C(O)C(O)C(O)C(=O)O +500227,O=C(O)C(O)C(O)C(=O)O,149.00916,[M-H]-,20.0,val,O=C(O)C(O)C(O)C(=O)O +500228,O=C(O)C(O)C(O)C(=O)O,149.00916,[M-H]-,20.0,val,O=C(O)C(O)C(O)C(=O)O +500229,O=C(O)C(O)C(O)C(=O)O,149.00916,[M-H]-,60.0,val,O=C(O)C(O)C(O)C(=O)O +500230,O=C(O)C(O)C(O)C(=O)O,149.00916,[M-H]-,30.0,val,O=C(O)C(O)C(O)C(=O)O +500231,O=C(O)C(O)C(O)C(=O)O,149.00916,[M-H]-,20.0,val,O=C(O)C(O)C(O)C(=O)O +500232,O=C(O)C(O)C(O)C(=O)O,149.00916,[M-H]-,20.0,val,O=C(O)C(O)C(O)C(=O)O +500233,O=C(O)C(O)C(O)C(=O)O,149.00916,[M-H]-,20.0,val,O=C(O)C(O)C(O)C(=O)O +500234,O=C(O)C(O)C(O)C(=O)O,149.00916,[M-H]-,60.0,val,O=C(O)C(O)C(O)C(=O)O +500235,O=C(O)C(O)C(O)C(=O)O,149.00916,[M-H]-,30.0,val,O=C(O)C(O)C(O)C(=O)O +500236,O=C(O)C(O)C(O)C(=O)O,149.00916,[M-H]-,20.0,val,O=C(O)C(O)C(O)C(=O)O +500237,O=C(O)C(O)C(O)C(=O)O,149.00916,[M-H]-,20.0,val,O=C(O)C(O)C(O)C(=O)O +500238,O=C(O)C(O)C(O)C(=O)O,149.00916,[M-H]-,60.0,val,O=C(O)C(O)C(O)C(=O)O +500239,O=C(O)C(O)C(O)C(=O)O,149.00916,[M-H]-,30.0,val,O=C(O)C(O)C(O)C(=O)O +500240,O=C(O)C(O)C(O)C(=O)O,149.00916,[M-H]-,20.0,val,O=C(O)C(O)C(O)C(=O)O +500241,O=C(O)C(O)C(O)C(=O)O,149.00916,[M-H]-,20.0,val,O=C(O)C(O)C(O)C(=O)O +500242,O=C(O)C(O)C(O)C(=O)O,149.00916,[M-H]-,20.0,val,O=C(O)C(O)C(O)C(=O)O +500243,O=C(O)C(O)C(O)C(=O)O,149.00916,[M-H]-,60.0,val,O=C(O)C(O)C(O)C(=O)O +500244,O=C(O)C(O)C(O)C(=O)O,149.00916,[M-H]-,30.0,val,O=C(O)C(O)C(O)C(=O)O +500245,O=C(O)C(O)C(O)C(=O)O,149.00916,[M-H]-,20.0,val,O=C(O)C(O)C(O)C(=O)O +500246,O=C(O)C(O)C(O)C(=O)O,149.00916,[M-H]-,20.0,val,O=C(O)C(O)C(O)C(=O)O +500247,O=C(O)C(O)C(O)C(=O)O,149.00916,[M-H]-,20.0,val,O=C(O)C(O)C(O)C(=O)O +500248,O=C(O)C(O)C(O)C(=O)O,149.00916,[M-H]-,60.0,val,O=C(O)C(O)C(O)C(=O)O +500249,O=C(O)C(O)C(O)C(=O)O,149.00916,[M-H]-,30.0,val,O=C(O)C(O)C(O)C(=O)O +500250,O=C(O)C(O)C(O)C(=O)O,149.00916,[M-H]-,20.0,val,O=C(O)C(O)C(O)C(=O)O +500251,O=C(O)C(O)C(O)C(=O)O,149.00916,[M-H]-,20.0,val,O=C(O)C(O)C(O)C(=O)O +500252,O=C(O)C(O)C(O)C(=O)O,149.00916,[M-H]-,20.0,val,O=C(O)C(O)C(O)C(=O)O +500253,O=C(O)C(O)C(O)C(=O)O,149.00916,[M-H]-,60.0,val,O=C(O)C(O)C(O)C(=O)O +500254,O=C(O)C(O)C(O)C(=O)O,149.00916,[M-H]-,30.0,val,O=C(O)C(O)C(O)C(=O)O +500255,O=C(O)C(O)C(O)C(=O)O,149.00916,[M-H]-,20.0,val,O=C(O)C(O)C(O)C(=O)O +500256,COc1cc(O)c(C(=O)NC2C(C)OC(OC3CCC(C)C4C3C=C(C)C3C(C)=CCCC(C)=CC5(C)C=C(C(=O)O)C(C)CC56OC(=O)/C(=C(\O)C34C)C6=O)C(O)C2(C)O)c(C)c1,886.43831,[M-H]-,20.0,val,COc1cc(C)c(C(=O)NC2C(C)OC(OC3CCC(C)C4C3C=C(C)C3C(C)=CCCC(C)=CC5(C)C=C(C(=O)O)C(C)CC56OC(=O)/C(=C(\O)C34C)C6=O)C(O)C2(C)O)c(O)c1 +500257,COc1cc(O)c(C(=O)NC2C(C)OC(OC3CCC(C)C4C3C=C(C)C3C(C)=CCCC(C)=CC5(C)C=C(C(=O)O)C(C)CC56OC(=O)/C(=C(\O)C34C)C6=O)C(O)C2(C)O)c(C)c1,886.43831,[M-H]-,60.0,val,COc1cc(C)c(C(=O)NC2C(C)OC(OC3CCC(C)C4C3C=C(C)C3C(C)=CCCC(C)=CC5(C)C=C(C(=O)O)C(C)CC56OC(=O)/C(=C(\O)C34C)C6=O)C(O)C2(C)O)c(O)c1 +500258,COc1cc(O)c(C(=O)NC2C(C)OC(OC3CCC(C)C4C3C=C(C)C3C(C)=CCCC(C)=CC5(C)C=C(C(=O)O)C(C)CC56OC(=O)/C(=C(\O)C34C)C6=O)C(O)C2(C)O)c(C)c1,886.43831,[M-H]-,45.0,val,COc1cc(C)c(C(=O)NC2C(C)OC(OC3CCC(C)C4C3C=C(C)C3C(C)=CCCC(C)=CC5(C)C=C(C(=O)O)C(C)CC56OC(=O)/C(=C(\O)C34C)C6=O)C(O)C2(C)O)c(O)c1 +500259,COc1cc(O)c(C(=O)NC2C(C)OC(OC3CCC(C)C4C3C=C(C)C3C(C)=CCCC(C)=CC5(C)C=C(C(=O)O)C(C)CC56OC(=O)/C(=C(\O)C34C)C6=O)C(O)C2(C)O)c(C)c1,886.43831,[M-H]-,60.0,val,COc1cc(C)c(C(=O)NC2C(C)OC(OC3CCC(C)C4C3C=C(C)C3C(C)=CCCC(C)=CC5(C)C=C(C(=O)O)C(C)CC56OC(=O)/C(=C(\O)C34C)C6=O)C(O)C2(C)O)c(O)c1 +500260,COc1cc(O)c(C(=O)NC2C(C)OC(OC3CCC(C)C4C3C=C(C)C3C(C)=CCCC(C)=CC5(C)C=C(C(=O)O)C(C)CC56OC(=O)/C(=C(\O)C34C)C6=O)C(O)C2(C)O)c(C)c1,886.43831,[M-H]-,45.0,val,COc1cc(C)c(C(=O)NC2C(C)OC(OC3CCC(C)C4C3C=C(C)C3C(C)=CCCC(C)=CC5(C)C=C(C(=O)O)C(C)CC56OC(=O)/C(=C(\O)C34C)C6=O)C(O)C2(C)O)c(O)c1 +500261,COc1cc(O)c(C(=O)NC2C(C)OC(OC3CCC(C)C4C3C=C(C)C3C(C)=CCCC(C)=CC5(C)C=C(C(=O)O)C(C)CC56OC(=O)/C(=C(\O)C34C)C6=O)C(O)C2(C)O)c(C)c1,888.45287,[M+H]+,20.0,val,COc1cc(C)c(C(=O)NC2C(C)OC(OC3CCC(C)C4C3C=C(C)C3C(C)=CCCC(C)=CC5(C)C=C(C(=O)O)C(C)CC56OC(=O)/C(=C(\O)C34C)C6=O)C(O)C2(C)O)c(O)c1 +500262,COc1cc(O)c(C(=O)NC2C(C)OC(OC3CCC(C)C4C3C=C(C)C3C(C)=CCCC(C)=CC5(C)C=C(C(=O)O)C(C)CC56OC(=O)/C(=C(\O)C34C)C6=O)C(O)C2(C)O)c(C)c1,888.45287,[M+H]+,20.0,val,COc1cc(C)c(C(=O)NC2C(C)OC(OC3CCC(C)C4C3C=C(C)C3C(C)=CCCC(C)=CC5(C)C=C(C(=O)O)C(C)CC56OC(=O)/C(=C(\O)C34C)C6=O)C(O)C2(C)O)c(O)c1 +500263,COc1cc(O)c(C(=O)NC2C(C)OC(OC3CCC(C)C4C3C=C(C)C3C(C)=CCCC(C)=CC5(C)C=C(C(=O)O)C(C)CC56OC(=O)/C(=C(\O)C34C)C6=O)C(O)C2(C)O)c(C)c1,888.45287,[M+H]+,60.0,val,COc1cc(C)c(C(=O)NC2C(C)OC(OC3CCC(C)C4C3C=C(C)C3C(C)=CCCC(C)=CC5(C)C=C(C(=O)O)C(C)CC56OC(=O)/C(=C(\O)C34C)C6=O)C(O)C2(C)O)c(O)c1 +500264,COc1cc(O)c(C(=O)NC2C(C)OC(OC3CCC(C)C4C3C=C(C)C3C(C)=CCCC(C)=CC5(C)C=C(C(=O)O)C(C)CC56OC(=O)/C(=C(\O)C34C)C6=O)C(O)C2(C)O)c(C)c1,888.45287,[M+H]+,15.0,val,COc1cc(C)c(C(=O)NC2C(C)OC(OC3CCC(C)C4C3C=C(C)C3C(C)=CCCC(C)=CC5(C)C=C(C(=O)O)C(C)CC56OC(=O)/C(=C(\O)C34C)C6=O)C(O)C2(C)O)c(O)c1 +500265,COc1cc(O)c(C(=O)NC2C(C)OC(OC3CCC(C)C4C3C=C(C)C3C(C)=CCCC(C)=CC5(C)C=C(C(=O)O)C(C)CC56OC(=O)/C(=C(\O)C34C)C6=O)C(O)C2(C)O)c(C)c1,888.45287,[M+H]+,20.0,val,COc1cc(C)c(C(=O)NC2C(C)OC(OC3CCC(C)C4C3C=C(C)C3C(C)=CCCC(C)=CC5(C)C=C(C(=O)O)C(C)CC56OC(=O)/C(=C(\O)C34C)C6=O)C(O)C2(C)O)c(O)c1 +500266,COc1cc(O)c(C(=O)NC2C(C)OC(OC3CCC(C)C4C3C=C(C)C3C(C)=CCCC(C)=CC5(C)C=C(C(=O)O)C(C)CC56OC(=O)/C(=C(\O)C34C)C6=O)C(O)C2(C)O)c(C)c1,888.45287,[M+H]+,60.0,val,COc1cc(C)c(C(=O)NC2C(C)OC(OC3CCC(C)C4C3C=C(C)C3C(C)=CCCC(C)=CC5(C)C=C(C(=O)O)C(C)CC56OC(=O)/C(=C(\O)C34C)C6=O)C(O)C2(C)O)c(O)c1 +500267,COc1cc(O)c(C(=O)NC2C(C)OC(OC3CCC(C)C4C3C=C(C)C3C(C)=CCCC(C)=CC5(C)C=C(C(=O)O)C(C)CC56OC(=O)/C(=C(\O)C34C)C6=O)C(O)C2(C)O)c(C)c1,888.45287,[M+H]+,15.0,val,COc1cc(C)c(C(=O)NC2C(C)OC(OC3CCC(C)C4C3C=C(C)C3C(C)=CCCC(C)=CC5(C)C=C(C(=O)O)C(C)CC56OC(=O)/C(=C(\O)C34C)C6=O)C(O)C2(C)O)c(O)c1 +500268,COc1cc(O)c(C(=O)NC2C(C)OC(OC3CCC(C)C4C3C=C(C)C3C(C)=CCCC(C)=CC5(C)C=C(C(=O)O)C(C)CC56OC(=O)/C(=C(\O)C34C)C6=O)C(O)C2(C)O)c(C)c1,888.45287,[M+H]+,20.0,val,COc1cc(C)c(C(=O)NC2C(C)OC(OC3CCC(C)C4C3C=C(C)C3C(C)=CCCC(C)=CC5(C)C=C(C(=O)O)C(C)CC56OC(=O)/C(=C(\O)C34C)C6=O)C(O)C2(C)O)c(O)c1 +500269,C=CC(C)(CCC1(C)C(C)CC(OC2OC(C)C(O)C(O)C2OC2OC(C)C(O)C(O)C2O)C2(C)C(C)=CCCC12)OC1OC(C)C(O)C(OC2OC(C)C(O)C(O)C2O)C1OC1OC(C)C(O)C(O)C1O,1081.54363,[M+FA]-,20.0,val,C=CC(C)(CCC1(C)C(C)CC(OC2OC(C)C(O)C(O)C2OC2OC(C)C(O)C(O)C2O)C2(C)C(C)=CCCC12)OC1OC(C)C(O)C(OC2OC(C)C(O)C(O)C2O)C1OC1OC(C)C(O)C(O)C1O +500270,C=CC(C)(CCC1(C)C(C)CC(OC2OC(C)C(O)C(O)C2OC2OC(C)C(O)C(O)C2O)C2(C)C(C)=CCCC12)OC1OC(C)C(O)C(OC2OC(C)C(O)C(O)C2O)C1OC1OC(C)C(O)C(O)C1O,1081.54363,[M+FA]-,60.0,val,C=CC(C)(CCC1(C)C(C)CC(OC2OC(C)C(O)C(O)C2OC2OC(C)C(O)C(O)C2O)C2(C)C(C)=CCCC12)OC1OC(C)C(O)C(OC2OC(C)C(O)C(O)C2O)C1OC1OC(C)C(O)C(O)C1O +500271,C=CC(C)(CCC1(C)C(C)CC(OC2OC(C)C(O)C(O)C2OC2OC(C)C(O)C(O)C2O)C2(C)C(C)=CCCC12)OC1OC(C)C(O)C(OC2OC(C)C(O)C(O)C2O)C1OC1OC(C)C(O)C(O)C1O,1054.57925,[M+NH4]+,20.0,val,C=CC(C)(CCC1(C)C(C)CC(OC2OC(C)C(O)C(O)C2OC2OC(C)C(O)C(O)C2O)C2(C)C(C)=CCCC12)OC1OC(C)C(O)C(OC2OC(C)C(O)C(O)C2O)C1OC1OC(C)C(O)C(O)C1O +500272,C=CC(C)(CCC1(C)C(C)CC(OC2OC(C)C(O)C(O)C2OC2OC(C)C(O)C(O)C2O)C2(C)C(C)=CCCC12)OC1OC(C)C(O)C(OC2OC(C)C(O)C(O)C2O)C1OC1OC(C)C(O)C(O)C1O,1054.57925,[M+NH4]+,20.0,val,C=CC(C)(CCC1(C)C(C)CC(OC2OC(C)C(O)C(O)C2OC2OC(C)C(O)C(O)C2O)C2(C)C(C)=CCCC12)OC1OC(C)C(O)C(OC2OC(C)C(O)C(O)C2O)C1OC1OC(C)C(O)C(O)C1O +500273,C=CC(C)(CCC1(C)C(C)CC(OC2OC(C)C(O)C(O)C2OC2OC(C)C(O)C(O)C2O)C2(C)C(C)=CCCC12)OC1OC(C)C(O)C(OC2OC(C)C(O)C(O)C2O)C1OC1OC(C)C(O)C(O)C1O,1054.57925,[M+NH4]+,60.0,val,C=CC(C)(CCC1(C)C(C)CC(OC2OC(C)C(O)C(O)C2OC2OC(C)C(O)C(O)C2O)C2(C)C(C)=CCCC12)OC1OC(C)C(O)C(OC2OC(C)C(O)C(O)C2O)C1OC1OC(C)C(O)C(O)C1O +500274,C=CC(C)(CCC1(C)C(C)CC(OC2OC(C)C(O)C(O)C2OC2OC(C)C(O)C(O)C2O)C2(C)C(C)=CCCC12)OC1OC(C)C(O)C(OC2OC(C)C(O)C(O)C2O)C1OC1OC(C)C(O)C(O)C1O,1054.57925,[M+NH4]+,15.0,val,C=CC(C)(CCC1(C)C(C)CC(OC2OC(C)C(O)C(O)C2OC2OC(C)C(O)C(O)C2O)C2(C)C(C)=CCCC12)OC1OC(C)C(O)C(OC2OC(C)C(O)C(O)C2O)C1OC1OC(C)C(O)C(O)C1O +500275,C=CC(C)(CCC1(C)C(C)CC(OC2OC(C)C(O)C(O)C2OC2OC(C)C(O)C(O)C2O)C2(C)C(C)=CCCC12)OC1OC(C)C(O)C(OC2OC(C)C(O)C(O)C2O)C1OC1OC(C)C(O)C(O)C1O,1054.57925,[M+NH4]+,20.0,val,C=CC(C)(CCC1(C)C(C)CC(OC2OC(C)C(O)C(O)C2OC2OC(C)C(O)C(O)C2O)C2(C)C(C)=CCCC12)OC1OC(C)C(O)C(OC2OC(C)C(O)C(O)C2O)C1OC1OC(C)C(O)C(O)C1O +500276,C=CC(C)(CCC1(C)C(C)CC(OC2OC(C)C(O)C(O)C2OC2OC(C)C(O)C(O)C2O)C2(C)C(C)=CCCC12)OC1OC(C)C(O)C(OC2OC(C)C(O)C(O)C2O)C1OC1OC(C)C(O)C(O)C1O,1054.57925,[M+NH4]+,60.0,val,C=CC(C)(CCC1(C)C(C)CC(OC2OC(C)C(O)C(O)C2OC2OC(C)C(O)C(O)C2O)C2(C)C(C)=CCCC12)OC1OC(C)C(O)C(OC2OC(C)C(O)C(O)C2O)C1OC1OC(C)C(O)C(O)C1O +500277,C=CC(C)(CCC1(C)C(C)CC(OC2OC(C)C(O)C(O)C2OC2OC(C)C(O)C(O)C2O)C2(C)C(C)=CCCC12)OC1OC(C)C(O)C(OC2OC(C)C(O)C(O)C2O)C1OC1OC(C)C(O)C(O)C1O,1054.57925,[M+NH4]+,15.0,val,C=CC(C)(CCC1(C)C(C)CC(OC2OC(C)C(O)C(O)C2OC2OC(C)C(O)C(O)C2O)C2(C)C(C)=CCCC12)OC1OC(C)C(O)C(OC2OC(C)C(O)C(O)C2O)C1OC1OC(C)C(O)C(O)C1O +500278,C=CC(C)(CCC1(C)C(C)CC(OC2OC(C)C(O)C(O)C2OC2OC(C)C(O)C(O)C2O)C2(C)C(C)=CCCC12)OC1OC(C)C(O)C(OC2OC(C)C(O)C(O)C2O)C1OC1OC(C)C(O)C(O)C1O,1054.57925,[M+NH4]+,20.0,val,C=CC(C)(CCC1(C)C(C)CC(OC2OC(C)C(O)C(O)C2OC2OC(C)C(O)C(O)C2O)C2(C)C(C)=CCCC12)OC1OC(C)C(O)C(OC2OC(C)C(O)C(O)C2O)C1OC1OC(C)C(O)C(O)C1O +500279,C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C,1059.53815,[M+FA]-,20.0,val,C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C +500280,C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C,1059.53815,[M+FA]-,60.0,val,C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C +500281,C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C,1059.53815,[M+FA]-,60.0,val,C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C +500282,C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C,1015.54722,[M+H]+,20.0,val,C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C +500283,C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C,1015.54722,[M+H]+,20.0,val,C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C +500284,C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C,1015.54722,[M+H]+,60.0,val,C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C +500285,C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C,1015.54722,[M+H]+,15.0,val,C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C +500286,C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C,1015.54722,[M+H]+,20.0,val,C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C +500287,C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C,1032.57377,[M+NH4]+,20.0,val,C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C +500288,C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C,1032.57377,[M+NH4]+,20.0,val,C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C +500289,C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C,1032.57377,[M+NH4]+,60.0,val,C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C +500290,C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C,1032.57377,[M+NH4]+,15.0,val,C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C +500291,C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C,1032.57377,[M+NH4]+,20.0,val,C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C +500292,C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@]1(O)[C@@H]2C,1075.53306,[M+FA]-,20.0,val,C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@]1(O)[C@@H]2C +500293,C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@]1(O)[C@@H]2C,1075.53306,[M+FA]-,20.0,val,C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@]1(O)[C@@H]2C +500294,C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@]1(O)[C@@H]2C,1075.53306,[M+FA]-,60.0,val,C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@]1(O)[C@@H]2C +500295,C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@]1(O)[C@@H]2C,1075.53306,[M+FA]-,60.0,val,C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@]1(O)[C@@H]2C +500296,CC1=C(CC[C@@H](C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]2C[C@H]3[C@@H]4CC=C5CC(O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12,1075.53306,[M+FA]-,20.0,val,CC1=C(CC[C@@H](C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]2C[C@H]3[C@@H]4CC=C5CC(O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12 +500297,CC1=C(CC[C@@H](C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]2C[C@H]3[C@@H]4CC=C5CC(O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12,1075.53306,[M+FA]-,20.0,val,CC1=C(CC[C@@H](C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]2C[C@H]3[C@@H]4CC=C5CC(O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12 +500298,CC1=C(CC[C@@H](C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]2C[C@H]3[C@@H]4CC=C5CC(O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12,1075.53306,[M+FA]-,60.0,val,CC1=C(CC[C@@H](C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]2C[C@H]3[C@@H]4CC=C5CC(O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12 +500299,CC1=C(CC[C@@H](C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]2C[C@H]3[C@@H]4CC=C5CC(O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12,1075.53306,[M+FA]-,20.0,val,CC1=C(CC[C@@H](C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]2C[C@H]3[C@@H]4CC=C5CC(O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12 +500300,CC1=C(CC[C@@H](C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]2C[C@H]3[C@@H]4CC=C5CC(O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12,1075.53306,[M+FA]-,60.0,val,CC1=C(CC[C@@H](C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]2C[C@H]3[C@@H]4CC=C5CC(O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12 +500301,CC1=C(CC[C@@H](C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]2C[C@H]3[C@@H]4CC=C5CC(O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12,1031.54214,[M+H]+,20.0,val,CC1=C(CC[C@@H](C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]2C[C@H]3[C@@H]4CC=C5CC(O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12 +500302,CC1=C(CC[C@@H](C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]2C[C@H]3[C@@H]4CC=C5CC(O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12,1031.54214,[M+H]+,20.0,val,CC1=C(CC[C@@H](C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]2C[C@H]3[C@@H]4CC=C5CC(O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12 +500303,CC1=C(CC[C@@H](C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]2C[C@H]3[C@@H]4CC=C5CC(O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12,1031.54214,[M+H]+,60.0,val,CC1=C(CC[C@@H](C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]2C[C@H]3[C@@H]4CC=C5CC(O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12 +500304,CC1=C(CC[C@@H](C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]2C[C@H]3[C@@H]4CC=C5CC(O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12,1031.54214,[M+H]+,15.0,val,CC1=C(CC[C@@H](C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]2C[C@H]3[C@@H]4CC=C5CC(O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12 +500305,CC1=C(CC[C@@H](C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]2C[C@H]3[C@@H]4CC=C5CC(O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12,1031.54214,[M+H]+,20.0,val,CC1=C(CC[C@@H](C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]2C[C@H]3[C@@H]4CC=C5CC(O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12 +500306,CC1=C(CC[C@@H](C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]2C[C@H]3[C@@H]4CC=C5CC(O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12,1031.54214,[M+H]+,60.0,val,CC1=C(CC[C@@H](C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]2C[C@H]3[C@@H]4CC=C5CC(O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12 +500307,CC1=C(CC[C@@H](C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]2C[C@H]3[C@@H]4CC=C5CC(O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12,1031.54214,[M+H]+,15.0,val,CC1=C(CC[C@@H](C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]2C[C@H]3[C@@H]4CC=C5CC(O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12 +500308,CC1=C(CC[C@@H](C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]2C[C@H]3[C@@H]4CC=C5CC(O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12,1031.54214,[M+H]+,20.0,val,CC1=C(CC[C@@H](C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]2C[C@H]3[C@@H]4CC=C5CC(O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12 +500309,CC1=C(CC[C@@H](C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12,1075.53306,[M+FA]-,20.0,val,CC1=C(CC[C@@H](C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12 +500310,CC1=C(CC[C@@H](C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12,1075.53306,[M+FA]-,60.0,val,CC1=C(CC[C@@H](C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12 +500311,CC1=C(CC[C@@H](C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12,1031.54214,[M+H]+,20.0,val,CC1=C(CC[C@@H](C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12 +500312,CC1=C(CC[C@@H](C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12,1031.54214,[M+H]+,20.0,val,CC1=C(CC[C@@H](C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12 +500313,CC1=C(CC[C@@H](C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12,1031.54214,[M+H]+,60.0,val,CC1=C(CC[C@@H](C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12 +500314,CC1=C(CC[C@@H](C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12,1031.54214,[M+H]+,15.0,val,CC1=C(CC[C@@H](C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12 +500315,CC1=C(CC[C@@H](C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12,1031.54214,[M+H]+,20.0,val,CC1=C(CC[C@@H](C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12 +500316,CC1=C(CC[C@@H](C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12,1031.54214,[M+H]+,20.0,val,CC1=C(CC[C@@H](C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12 +500317,CC1=C(CC[C@@H](C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12,1031.54214,[M+H]+,15.0,val,CC1=C(CC[C@@H](C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12 +500318,CC1=C(CC[C@@H](C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12,1031.54214,[M+H]+,60.0,val,CC1=C(CC[C@@H](C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12 +500319,CC1OC(OC2C(OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)CC[C@H](OC7OC(C(=O)O)C(O)C(O)C7O)C(C)(C)C6CC[C@@]5(C)[C@]3(C)CC4O)OC(CO)C2O)C(O)C(O)C1OC1OCC(O)C(O)C1O,1057.5225,[M-H]-,20.0,val,CC1OC(OC2C(OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)CC[C@H](OC7OC(C(=O)O)C(O)C(O)C7O)C(C)(C)C6CC[C@@]5(C)[C@]3(C)CC4O)OC(CO)C2O)C(O)C(O)C1OC1OCC(O)C(O)C1O +500320,CC1OC(OC2C(OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)CC[C@H](OC7OC(C(=O)O)C(O)C(O)C7O)C(C)(C)C6CC[C@@]5(C)[C@]3(C)CC4O)OC(CO)C2O)C(O)C(O)C1OC1OCC(O)C(O)C1O,1057.5225,[M-H]-,20.0,val,CC1OC(OC2C(OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)CC[C@H](OC7OC(C(=O)O)C(O)C(O)C7O)C(C)(C)C6CC[C@@]5(C)[C@]3(C)CC4O)OC(CO)C2O)C(O)C(O)C1OC1OCC(O)C(O)C1O +500321,CC1OC(OC2C(OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)CC[C@H](OC7OC(C(=O)O)C(O)C(O)C7O)C(C)(C)C6CC[C@@]5(C)[C@]3(C)CC4O)OC(CO)C2O)C(O)C(O)C1OC1OCC(O)C(O)C1O,1057.5225,[M-H]-,60.0,val,CC1OC(OC2C(OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)CC[C@H](OC7OC(C(=O)O)C(O)C(O)C7O)C(C)(C)C6CC[C@@]5(C)[C@]3(C)CC4O)OC(CO)C2O)C(O)C(O)C1OC1OCC(O)C(O)C1O +500322,CC1OC(OC2C(OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)CC[C@H](OC7OC(C(=O)O)C(O)C(O)C7O)C(C)(C)C6CC[C@@]5(C)[C@]3(C)CC4O)OC(CO)C2O)C(O)C(O)C1OC1OCC(O)C(O)C1O,1057.5225,[M-H]-,45.0,val,CC1OC(OC2C(OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)CC[C@H](OC7OC(C(=O)O)C(O)C(O)C7O)C(C)(C)C6CC[C@@]5(C)[C@]3(C)CC4O)OC(CO)C2O)C(O)C(O)C1OC1OCC(O)C(O)C1O +500323,CC1OC(OC2C(OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)CC[C@H](OC7OC(C(=O)O)C(O)C(O)C7O)C(C)(C)C6CC[C@@]5(C)[C@]3(C)CC4O)OC(CO)C2O)C(O)C(O)C1OC1OCC(O)C(O)C1O,1057.5225,[M-H]-,60.0,val,CC1OC(OC2C(OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)CC[C@H](OC7OC(C(=O)O)C(O)C(O)C7O)C(C)(C)C6CC[C@@]5(C)[C@]3(C)CC4O)OC(CO)C2O)C(O)C(O)C1OC1OCC(O)C(O)C1O +500324,CC1OC(OC2C(OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)CC[C@H](OC7OC(C(=O)O)C(O)C(O)C7O)C(C)(C)C6CC[C@@]5(C)[C@]3(C)CC4O)OC(CO)C2O)C(O)C(O)C1OC1OCC(O)C(O)C1O,1057.5225,[M-H]-,45.0,val,CC1OC(OC2C(OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)CC[C@H](OC7OC(C(=O)O)C(O)C(O)C7O)C(C)(C)C6CC[C@@]5(C)[C@]3(C)CC4O)OC(CO)C2O)C(O)C(O)C1OC1OCC(O)C(O)C1O +500325,CC1(C)CC[C@@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(C1)C1=CCC3[C@@]4(C)CC[C@@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H](O[C@@H]6OC[C@](O)(CO)[C@H]6O)[C@H]5O)C(C)(C)C4CC[C@@]3(C)[C@]1(C)C[C@H]2O,1073.51741,[M-H]-,20.0,val,CC1(C)CC[C@@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(C1)C1=CCC3[C@@]4(C)CC[C@@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H](O[C@@H]6OC[C@](O)(CO)[C@H]6O)[C@H]5O)C(C)(C)C4CC[C@@]3(C)[C@]1(C)C[C@H]2O +500326,CC1(C)CC[C@@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(C1)C1=CCC3[C@@]4(C)CC[C@@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H](O[C@@H]6OC[C@](O)(CO)[C@H]6O)[C@H]5O)C(C)(C)C4CC[C@@]3(C)[C@]1(C)C[C@H]2O,1073.51741,[M-H]-,20.0,val,CC1(C)CC[C@@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(C1)C1=CCC3[C@@]4(C)CC[C@@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H](O[C@@H]6OC[C@](O)(CO)[C@H]6O)[C@H]5O)C(C)(C)C4CC[C@@]3(C)[C@]1(C)C[C@H]2O +500327,CC1(C)CC[C@@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(C1)C1=CCC3[C@@]4(C)CC[C@@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H](O[C@@H]6OC[C@](O)(CO)[C@H]6O)[C@H]5O)C(C)(C)C4CC[C@@]3(C)[C@]1(C)C[C@H]2O,1073.51741,[M-H]-,60.0,val,CC1(C)CC[C@@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(C1)C1=CCC3[C@@]4(C)CC[C@@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H](O[C@@H]6OC[C@](O)(CO)[C@H]6O)[C@H]5O)C(C)(C)C4CC[C@@]3(C)[C@]1(C)C[C@H]2O +500328,CC1(C)CC[C@@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(C1)C1=CCC3[C@@]4(C)CC[C@@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H](O[C@@H]6OC[C@](O)(CO)[C@H]6O)[C@H]5O)C(C)(C)C4CC[C@@]3(C)[C@]1(C)C[C@H]2O,1073.51741,[M-H]-,30.0,val,CC1(C)CC[C@@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(C1)C1=CCC3[C@@]4(C)CC[C@@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H](O[C@@H]6OC[C@](O)(CO)[C@H]6O)[C@H]5O)C(C)(C)C4CC[C@@]3(C)[C@]1(C)C[C@H]2O +500329,CC1(C)CC[C@@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(C1)C1=CCC3[C@@]4(C)CC[C@@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H](O[C@@H]6OC[C@](O)(CO)[C@H]6O)[C@H]5O)C(C)(C)C4CC[C@@]3(C)[C@]1(C)C[C@H]2O,1092.55851,[M+NH4]+,20.0,val,CC1(C)CC[C@@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(C1)C1=CCC3[C@@]4(C)CC[C@@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H](O[C@@H]6OC[C@](O)(CO)[C@H]6O)[C@H]5O)C(C)(C)C4CC[C@@]3(C)[C@]1(C)C[C@H]2O +500330,CC1(C)CC[C@@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(C1)C1=CCC3[C@@]4(C)CC[C@@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H](O[C@@H]6OC[C@](O)(CO)[C@H]6O)[C@H]5O)C(C)(C)C4CC[C@@]3(C)[C@]1(C)C[C@H]2O,1092.55851,[M+NH4]+,20.0,val,CC1(C)CC[C@@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(C1)C1=CCC3[C@@]4(C)CC[C@@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H](O[C@@H]6OC[C@](O)(CO)[C@H]6O)[C@H]5O)C(C)(C)C4CC[C@@]3(C)[C@]1(C)C[C@H]2O +500331,CC1(C)CC[C@@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(C1)C1=CCC3[C@@]4(C)CC[C@@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H](O[C@@H]6OC[C@](O)(CO)[C@H]6O)[C@H]5O)C(C)(C)C4CC[C@@]3(C)[C@]1(C)C[C@H]2O,1092.55851,[M+NH4]+,60.0,val,CC1(C)CC[C@@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(C1)C1=CCC3[C@@]4(C)CC[C@@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H](O[C@@H]6OC[C@](O)(CO)[C@H]6O)[C@H]5O)C(C)(C)C4CC[C@@]3(C)[C@]1(C)C[C@H]2O +500332,CC1(C)CC[C@@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(C1)C1=CCC3[C@@]4(C)CC[C@@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H](O[C@@H]6OC[C@](O)(CO)[C@H]6O)[C@H]5O)C(C)(C)C4CC[C@@]3(C)[C@]1(C)C[C@H]2O,1092.55851,[M+NH4]+,15.0,val,CC1(C)CC[C@@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(C1)C1=CCC3[C@@]4(C)CC[C@@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H](O[C@@H]6OC[C@](O)(CO)[C@H]6O)[C@H]5O)C(C)(C)C4CC[C@@]3(C)[C@]1(C)C[C@H]2O +500333,CC1(C)CC[C@@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(C1)C1=CCC3[C@@]4(C)CC[C@@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H](O[C@@H]6OC[C@](O)(CO)[C@H]6O)[C@H]5O)C(C)(C)C4CC[C@@]3(C)[C@]1(C)C[C@H]2O,1092.55851,[M+NH4]+,20.0,val,CC1(C)CC[C@@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(C1)C1=CCC3[C@@]4(C)CC[C@@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H](O[C@@H]6OC[C@](O)(CO)[C@H]6O)[C@H]5O)C(C)(C)C4CC[C@@]3(C)[C@]1(C)C[C@H]2O +500334,CC1(C)CC[C@@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(C1)C1=CCC3[C@@]4(C)CC[C@@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H](O[C@@H]6OC[C@](O)(CO)[C@H]6O)[C@H]5O)C(C)(C)C4CC[C@@]3(C)[C@]1(C)C[C@H]2O,1092.55851,[M+NH4]+,60.0,val,CC1(C)CC[C@@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(C1)C1=CCC3[C@@]4(C)CC[C@@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H](O[C@@H]6OC[C@](O)(CO)[C@H]6O)[C@H]5O)C(C)(C)C4CC[C@@]3(C)[C@]1(C)C[C@H]2O +500335,CC1(C)CC[C@@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(C1)C1=CCC3[C@@]4(C)CC[C@@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H](O[C@@H]6OC[C@](O)(CO)[C@H]6O)[C@H]5O)C(C)(C)C4CC[C@@]3(C)[C@]1(C)C[C@H]2O,1092.55851,[M+NH4]+,15.0,val,CC1(C)CC[C@@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(C1)C1=CCC3[C@@]4(C)CC[C@@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H](O[C@@H]6OC[C@](O)(CO)[C@H]6O)[C@H]5O)C(C)(C)C4CC[C@@]3(C)[C@]1(C)C[C@H]2O +500336,CC1(C)CC[C@@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(C1)C1=CCC3[C@@]4(C)CC[C@@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H](O[C@@H]6OC[C@](O)(CO)[C@H]6O)[C@H]5O)C(C)(C)C4CC[C@@]3(C)[C@]1(C)C[C@H]2O,1092.55851,[M+NH4]+,20.0,val,CC1(C)CC[C@@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(C1)C1=CCC3[C@@]4(C)CC[C@@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H](O[C@@H]6OC[C@](O)(CO)[C@H]6O)[C@H]5O)C(C)(C)C4CC[C@@]3(C)[C@]1(C)C[C@H]2O +500337,C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)O,1061.47381,[M-H]-,20.0,val,C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)O +500338,C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)O,1061.47381,[M-H]-,20.0,val,C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)O +500339,C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)O,1061.47381,[M-H]-,60.0,val,C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)O +500340,C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)O,1061.47381,[M-H]-,45.0,val,C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)O +500341,C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)O,1061.47381,[M-H]-,60.0,val,C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)O +500342,C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)O,1061.47381,[M-H]-,45.0,val,C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)O +500343,C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)O,1063.48836,[M+H]+,20.0,val,C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)O +500344,C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)O,1063.48836,[M+H]+,20.0,val,C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)O +500345,C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)O,1063.48836,[M+H]+,60.0,val,C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)O +500346,C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)O,1063.48836,[M+H]+,30.0,val,C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)O +500347,C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)O,1063.48836,[M+H]+,20.0,val,C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)O +500348,C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)O,1063.48836,[M+H]+,60.0,val,C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)O +500349,C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)O,1063.48836,[M+H]+,30.0,val,C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)O +500350,C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)O,1063.48836,[M+H]+,20.0,val,C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)O +500351,CC(=O)N[C@H]1[C@H](O[C@H]2CC[C@@]3(C)C(CC[C@]4(C)C3CC=C3C5CC(C)(C)CC[C@]5(C(=O)O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C[C@]34C)C2(C)C)O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,1146.57018,[M+FA]-,20.0,val,CC(=O)N[C@H]1[C@H](O[C@H]2CC[C@@]3(C)C(CC[C@]4(C)C3CC=C3C5CC(C)(C)CC[C@]5(C(=O)O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C[C@]34C)C2(C)C)O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O +500352,CC(=O)N[C@H]1[C@H](O[C@H]2CC[C@@]3(C)C(CC[C@]4(C)C3CC=C3C5CC(C)(C)CC[C@]5(C(=O)O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C[C@]34C)C2(C)C)O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,1146.57018,[M+FA]-,60.0,val,CC(=O)N[C@H]1[C@H](O[C@H]2CC[C@@]3(C)C(CC[C@]4(C)C3CC=C3C5CC(C)(C)CC[C@]5(C(=O)O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C[C@]34C)C2(C)C)O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O +500353,CC(=O)N[C@H]1[C@H](O[C@H]2CC[C@@]3(C)C(CC[C@]4(C)C3CC=C3C5CC(C)(C)CC[C@]5(C(=O)O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C[C@]34C)C2(C)C)O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,1146.57018,[M+FA]-,60.0,val,CC(=O)N[C@H]1[C@H](O[C@H]2CC[C@@]3(C)C(CC[C@]4(C)C3CC=C3C5CC(C)(C)CC[C@]5(C(=O)O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C[C@]34C)C2(C)C)O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O +500354,CC(=O)N[C@H]1[C@H](O[C@H]2CC[C@@]3(C)C(CC[C@]4(C)C3CC=C3C5CC(C)(C)CC[C@]5(C(=O)O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C[C@]34C)C2(C)C)O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,1102.57925,[M+H]+,20.0,val,CC(=O)N[C@H]1[C@H](O[C@H]2CC[C@@]3(C)C(CC[C@]4(C)C3CC=C3C5CC(C)(C)CC[C@]5(C(=O)O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C[C@]34C)C2(C)C)O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O +500355,CC(=O)N[C@H]1[C@H](O[C@H]2CC[C@@]3(C)C(CC[C@]4(C)C3CC=C3C5CC(C)(C)CC[C@]5(C(=O)O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C[C@]34C)C2(C)C)O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,1102.57925,[M+H]+,20.0,val,CC(=O)N[C@H]1[C@H](O[C@H]2CC[C@@]3(C)C(CC[C@]4(C)C3CC=C3C5CC(C)(C)CC[C@]5(C(=O)O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C[C@]34C)C2(C)C)O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O +500356,CC(=O)N[C@H]1[C@H](O[C@H]2CC[C@@]3(C)C(CC[C@]4(C)C3CC=C3C5CC(C)(C)CC[C@]5(C(=O)O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C[C@]34C)C2(C)C)O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,1102.57925,[M+H]+,60.0,val,CC(=O)N[C@H]1[C@H](O[C@H]2CC[C@@]3(C)C(CC[C@]4(C)C3CC=C3C5CC(C)(C)CC[C@]5(C(=O)O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C[C@]34C)C2(C)C)O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O +500357,CC(=O)N[C@H]1[C@H](O[C@H]2CC[C@@]3(C)C(CC[C@]4(C)C3CC=C3C5CC(C)(C)CC[C@]5(C(=O)O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C[C@]34C)C2(C)C)O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,1102.57925,[M+H]+,15.0,val,CC(=O)N[C@H]1[C@H](O[C@H]2CC[C@@]3(C)C(CC[C@]4(C)C3CC=C3C5CC(C)(C)CC[C@]5(C(=O)O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C[C@]34C)C2(C)C)O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O +500358,CC(=O)N[C@H]1[C@H](O[C@H]2CC[C@@]3(C)C(CC[C@]4(C)C3CC=C3C5CC(C)(C)CC[C@]5(C(=O)O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C[C@]34C)C2(C)C)O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,1102.57925,[M+H]+,20.0,val,CC(=O)N[C@H]1[C@H](O[C@H]2CC[C@@]3(C)C(CC[C@]4(C)C3CC=C3C5CC(C)(C)CC[C@]5(C(=O)O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C[C@]34C)C2(C)C)O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O +500359,CC(=O)N[C@H]1[C@H](O[C@H]2CC[C@@]3(C)C(CC[C@]4(C)C3CC=C3C5CC(C)(C)CC[C@]5(C(=O)O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C[C@]34C)C2(C)C)O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,1102.57925,[M+H]+,60.0,val,CC(=O)N[C@H]1[C@H](O[C@H]2CC[C@@]3(C)C(CC[C@]4(C)C3CC=C3C5CC(C)(C)CC[C@]5(C(=O)O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C[C@]34C)C2(C)C)O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O +500360,CC(=O)N[C@H]1[C@H](O[C@H]2CC[C@@]3(C)C(CC[C@]4(C)C3CC=C3C5CC(C)(C)CC[C@]5(C(=O)O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C[C@]34C)C2(C)C)O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,1102.57925,[M+H]+,15.0,val,CC(=O)N[C@H]1[C@H](O[C@H]2CC[C@@]3(C)C(CC[C@]4(C)C3CC=C3C5CC(C)(C)CC[C@]5(C(=O)O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C[C@]34C)C2(C)C)O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O +500361,CC(=O)N[C@H]1[C@H](O[C@H]2CC[C@@]3(C)C(CC[C@]4(C)C3CC=C3C5CC(C)(C)CC[C@]5(C(=O)O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C[C@]34C)C2(C)C)O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,1102.57925,[M+H]+,20.0,val,CC(=O)N[C@H]1[C@H](O[C@H]2CC[C@@]3(C)C(CC[C@]4(C)C3CC=C3C5CC(C)(C)CC[C@]5(C(=O)O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C[C@]34C)C2(C)C)O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O +500362,CC(=O)N[C@H]1[C@H](O[C@H]2CC[C@@]3(C)C(CC[C@]4(C)C3CC=C3C5CC(C)(C)CC[C@]5(C(=O)O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C[C@]34C)C2(C)C)O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,1119.6058,[M+NH4]+,15.0,val,CC(=O)N[C@H]1[C@H](O[C@H]2CC[C@@]3(C)C(CC[C@]4(C)C3CC=C3C5CC(C)(C)CC[C@]5(C(=O)O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C[C@]34C)C2(C)C)O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O +500363,CC(=O)N[C@H]1[C@H](O[C@H]2CC[C@@]3(C)C(CC[C@]4(C)C3CC=C3C5CC(C)(C)CC[C@]5(C(=O)O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C[C@]34C)C2(C)C)O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,1119.6058,[M+NH4]+,15.0,val,CC(=O)N[C@H]1[C@H](O[C@H]2CC[C@@]3(C)C(CC[C@]4(C)C3CC=C3C5CC(C)(C)CC[C@]5(C(=O)O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C[C@]34C)C2(C)C)O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O +500364,CC(=O)N[C@H]1[C@H](O[C@H]2CC[C@@]3(C)C(CC[C@]4(C)C3CC=C3C5CC(C)(C)CC[C@]5(C(=O)O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C[C@]34C)C2(C)C)O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,1119.6058,[M+NH4]+,20.0,val,CC(=O)N[C@H]1[C@H](O[C@H]2CC[C@@]3(C)C(CC[C@]4(C)C3CC=C3C5CC(C)(C)CC[C@]5(C(=O)O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C[C@]34C)C2(C)C)O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O +500365,CC(=O)N[C@H]1[C@H](O[C@H]2CC[C@@]3(C)C(CC[C@]4(C)C3CC=C3C5CC(C)(C)CC[C@]5(C(=O)O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C[C@]34C)C2(C)C)O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,1119.6058,[M+NH4]+,60.0,val,CC(=O)N[C@H]1[C@H](O[C@H]2CC[C@@]3(C)C(CC[C@]4(C)C3CC=C3C5CC(C)(C)CC[C@]5(C(=O)O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C[C@]34C)C2(C)C)O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O +500366,CC(=O)N[C@H]1[C@H](O[C@H]2CC[C@@]3(C)C(CC[C@]4(C)C3CC=C3C5CC(C)(C)CC[C@]5(C(=O)O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C[C@]34C)C2(C)C)O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,1119.6058,[M+NH4]+,15.0,val,CC(=O)N[C@H]1[C@H](O[C@H]2CC[C@@]3(C)C(CC[C@]4(C)C3CC=C3C5CC(C)(C)CC[C@]5(C(=O)O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C[C@]34C)C2(C)C)O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O +500367,CC(C)[C@@H]1NC(=O)[C@H](C)OC(=O)[C@@H](C(C)C)NC(=O)[C@@H](C(C)C)OC(=O)[C@H](C(C)C)NC(=O)[C@H](C)OC(=O)[C@@H](C(C)C)NC(=O)[C@@H](C(C)C)OC(=O)[C@H](C(C)C)NC(=O)[C@H](C)OC(=O)[C@@H](C(C)C)NC(=O)[C@@H](C(C)C)OC1=O,1128.66498,[M+NH4]+,20.0,val,CC(C)[C@@H]1NC(=O)[C@H](C)OC(=O)[C@@H](C(C)C)NC(=O)[C@@H](C(C)C)OC(=O)[C@H](C(C)C)NC(=O)[C@H](C)OC(=O)[C@@H](C(C)C)NC(=O)[C@@H](C(C)C)OC(=O)[C@H](C(C)C)NC(=O)[C@H](C)OC(=O)[C@@H](C(C)C)NC(=O)[C@@H](C(C)C)OC1=O +500368,CC(C)[C@@H]1NC(=O)[C@H](C)OC(=O)[C@@H](C(C)C)NC(=O)[C@@H](C(C)C)OC(=O)[C@H](C(C)C)NC(=O)[C@H](C)OC(=O)[C@@H](C(C)C)NC(=O)[C@@H](C(C)C)OC(=O)[C@H](C(C)C)NC(=O)[C@H](C)OC(=O)[C@@H](C(C)C)NC(=O)[C@@H](C(C)C)OC1=O,1128.66498,[M+NH4]+,20.0,val,CC(C)[C@@H]1NC(=O)[C@H](C)OC(=O)[C@@H](C(C)C)NC(=O)[C@@H](C(C)C)OC(=O)[C@H](C(C)C)NC(=O)[C@H](C)OC(=O)[C@@H](C(C)C)NC(=O)[C@@H](C(C)C)OC(=O)[C@H](C(C)C)NC(=O)[C@H](C)OC(=O)[C@@H](C(C)C)NC(=O)[C@@H](C(C)C)OC1=O +500369,CC(C)[C@@H]1NC(=O)[C@H](C)OC(=O)[C@@H](C(C)C)NC(=O)[C@@H](C(C)C)OC(=O)[C@H](C(C)C)NC(=O)[C@H](C)OC(=O)[C@@H](C(C)C)NC(=O)[C@@H](C(C)C)OC(=O)[C@H](C(C)C)NC(=O)[C@H](C)OC(=O)[C@@H](C(C)C)NC(=O)[C@@H](C(C)C)OC1=O,1128.66498,[M+NH4]+,60.0,val,CC(C)[C@@H]1NC(=O)[C@H](C)OC(=O)[C@@H](C(C)C)NC(=O)[C@@H](C(C)C)OC(=O)[C@H](C(C)C)NC(=O)[C@H](C)OC(=O)[C@@H](C(C)C)NC(=O)[C@@H](C(C)C)OC(=O)[C@H](C(C)C)NC(=O)[C@H](C)OC(=O)[C@@H](C(C)C)NC(=O)[C@@H](C(C)C)OC1=O +500370,CC(C)[C@@H]1NC(=O)[C@H](C)OC(=O)[C@@H](C(C)C)NC(=O)[C@@H](C(C)C)OC(=O)[C@H](C(C)C)NC(=O)[C@H](C)OC(=O)[C@@H](C(C)C)NC(=O)[C@@H](C(C)C)OC(=O)[C@H](C(C)C)NC(=O)[C@H](C)OC(=O)[C@@H](C(C)C)NC(=O)[C@@H](C(C)C)OC1=O,1128.66498,[M+NH4]+,30.0,val,CC(C)[C@@H]1NC(=O)[C@H](C)OC(=O)[C@@H](C(C)C)NC(=O)[C@@H](C(C)C)OC(=O)[C@H](C(C)C)NC(=O)[C@H](C)OC(=O)[C@@H](C(C)C)NC(=O)[C@@H](C(C)C)OC(=O)[C@H](C(C)C)NC(=O)[C@H](C)OC(=O)[C@@H](C(C)C)NC(=O)[C@@H](C(C)C)OC1=O +500371,CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1,1197.58106,[M+FA]-,20.0,val,CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1 +500372,CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1,1197.58106,[M+FA]-,60.0,val,CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1 +500373,CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1,1197.58106,[M+FA]-,60.0,val,CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1 +500374,CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1,1153.59014,[M+H]+,20.0,val,CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1 +500375,CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1,1153.59014,[M+H]+,20.0,val,CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1 +500376,CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1,1153.59014,[M+H]+,60.0,val,CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1 +500377,CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1,1153.59014,[M+H]+,45.0,val,CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1 +500378,CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1,1197.58106,[M+FA]-,20.0,val,CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1 +500379,CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1,1197.58106,[M+FA]-,60.0,val,CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1 +500380,CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1,1197.58106,[M+FA]-,60.0,val,CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1 +500381,CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1,1153.59014,[M+H]+,20.0,val,CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1 +500382,CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1,1153.59014,[M+H]+,20.0,val,CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1 +500383,CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1,1153.59014,[M+H]+,60.0,val,CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1 +500384,CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1,1153.59014,[M+H]+,45.0,val,CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1 +500385,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(CO)C6[C@H](O)C[C@@]5(C)[C@]3(C)CC4)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H]1O,1207.57532,[M-H]-,20.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(CO)C6[C@H](O)C[C@@]5(C)[C@]3(C)CC4)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H]1O +500386,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(CO)C6[C@H](O)C[C@@]5(C)[C@]3(C)CC4)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H]1O,1207.57532,[M-H]-,20.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(CO)C6[C@H](O)C[C@@]5(C)[C@]3(C)CC4)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H]1O +500387,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(CO)C6[C@H](O)C[C@@]5(C)[C@]3(C)CC4)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H]1O,1207.57532,[M-H]-,60.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(CO)C6[C@H](O)C[C@@]5(C)[C@]3(C)CC4)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H]1O +500388,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(CO)C6[C@H](O)C[C@@]5(C)[C@]3(C)CC4)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H]1O,1207.57532,[M-H]-,45.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(CO)C6[C@H](O)C[C@@]5(C)[C@]3(C)CC4)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H]1O +500389,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(CO)C6[C@H](O)C[C@@]5(C)[C@]3(C)CC4)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H]1O,1207.57532,[M-H]-,60.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(CO)C6[C@H](O)C[C@@]5(C)[C@]3(C)CC4)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H]1O +500390,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(CO)C6[C@H](O)C[C@@]5(C)[C@]3(C)CC4)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H]1O,1243.552,[M+Cl]-,20.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(CO)C6[C@H](O)C[C@@]5(C)[C@]3(C)CC4)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H]1O +500391,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(CO)C6[C@H](O)C[C@@]5(C)[C@]3(C)CC4)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H]1O,1243.552,[M+Cl]-,60.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(CO)C6[C@H](O)C[C@@]5(C)[C@]3(C)CC4)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H]1O +500392,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(CO)C6[C@H](O)C[C@@]5(C)[C@]3(C)CC4)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H]1O,1243.552,[M+Cl]-,30.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(CO)C6[C@H](O)C[C@@]5(C)[C@]3(C)CC4)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H]1O +500393,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(CO)C6[C@H](O)C[C@@]5(C)[C@]3(C)CC4)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H]1O,1191.57931,[M+H-H2O]+,20.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(CO)C6[C@H](O)C[C@@]5(C)[C@]3(C)CC4)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H]1O +500394,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(CO)C6[C@H](O)C[C@@]5(C)[C@]3(C)CC4)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H]1O,1191.57931,[M+H-H2O]+,20.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(CO)C6[C@H](O)C[C@@]5(C)[C@]3(C)CC4)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H]1O +500395,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(CO)C6[C@H](O)C[C@@]5(C)[C@]3(C)CC4)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H]1O,1191.57931,[M+H-H2O]+,60.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(CO)C6[C@H](O)C[C@@]5(C)[C@]3(C)CC4)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H]1O +500396,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(CO)C6[C@H](O)C[C@@]5(C)[C@]3(C)CC4)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H]1O,1191.57931,[M+H-H2O]+,15.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(CO)C6[C@H](O)C[C@@]5(C)[C@]3(C)CC4)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H]1O +500397,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(CO)C6[C@H](O)C[C@@]5(C)[C@]3(C)CC4)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H]1O,1191.57931,[M+H-H2O]+,20.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(CO)C6[C@H](O)C[C@@]5(C)[C@]3(C)CC4)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H]1O +500398,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(CO)C6[C@H](O)C[C@@]5(C)[C@]3(C)CC4)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H]1O,1191.57931,[M+H-H2O]+,60.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(CO)C6[C@H](O)C[C@@]5(C)[C@]3(C)CC4)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H]1O +500399,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(CO)C6[C@H](O)C[C@@]5(C)[C@]3(C)CC4)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H]1O,1191.57931,[M+H-H2O]+,15.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(CO)C6[C@H](O)C[C@@]5(C)[C@]3(C)CC4)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H]1O +500400,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(CO)C6[C@H](O)C[C@@]5(C)[C@]3(C)CC4)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H]1O,1191.57931,[M+H-H2O]+,20.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(CO)C6[C@H](O)C[C@@]5(C)[C@]3(C)CC4)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H]1O +500401,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(CO)C6[C@H](O)C[C@@]5(C)[C@]3(C)CC4)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H]1O,1226.61642,[M+NH4]+,20.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(CO)C6[C@H](O)C[C@@]5(C)[C@]3(C)CC4)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H]1O +500402,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(CO)C6[C@H](O)C[C@@]5(C)[C@]3(C)CC4)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H]1O,1226.61642,[M+NH4]+,20.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(CO)C6[C@H](O)C[C@@]5(C)[C@]3(C)CC4)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H]1O +500403,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(CO)C6[C@H](O)C[C@@]5(C)[C@]3(C)CC4)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H]1O,1226.61642,[M+NH4]+,60.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(CO)C6[C@H](O)C[C@@]5(C)[C@]3(C)CC4)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H]1O +500404,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(CO)C6[C@H](O)C[C@@]5(C)[C@]3(C)CC4)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H]1O,1226.61642,[M+NH4]+,15.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(CO)C6[C@H](O)C[C@@]5(C)[C@]3(C)CC4)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H]1O +500405,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(CO)C6[C@H](O)C[C@@]5(C)[C@]3(C)CC4)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H]1O,1226.61642,[M+NH4]+,20.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(CO)C6[C@H](O)C[C@@]5(C)[C@]3(C)CC4)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H]1O +500406,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(CO)C6[C@H](O)C[C@@]5(C)[C@]3(C)CC4)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H]1O,1226.61642,[M+NH4]+,60.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(CO)C6[C@H](O)C[C@@]5(C)[C@]3(C)CC4)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H]1O +500407,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(CO)C6[C@H](O)C[C@@]5(C)[C@]3(C)CC4)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H]1O,1226.61642,[M+NH4]+,15.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(CO)C6[C@H](O)C[C@@]5(C)[C@]3(C)CC4)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H]1O +500408,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(CO)C6[C@H](O)C[C@@]5(C)[C@]3(C)CC4)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H]1O,1226.61642,[M+NH4]+,20.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(CO)C6[C@H](O)C[C@@]5(C)[C@]3(C)CC4)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H]1O +500409,CC(C)=C[C@H]1C[C@](C)(O)[C@@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1,1251.60154,[M+FA]-,20.0,val,CC(C)=C[C@H]1C[C@](C)(O)[C@@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1 +500410,CC(C)=C[C@H]1C[C@](C)(O)[C@@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1,1251.60154,[M+FA]-,20.0,val,CC(C)=C[C@H]1C[C@](C)(O)[C@@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1 +500411,CC(C)=C[C@H]1C[C@](C)(O)[C@@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1,1251.60154,[M+FA]-,60.0,val,CC(C)=C[C@H]1C[C@](C)(O)[C@@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1 +500412,CC(C)=C[C@H]1C[C@](C)(O)[C@@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1,1251.60154,[M+FA]-,15.0,val,CC(C)=C[C@H]1C[C@](C)(O)[C@@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1 +500413,CC(C)=C[C@H]1C[C@](C)(O)[C@@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1,1251.60154,[M+FA]-,20.0,val,CC(C)=C[C@H]1C[C@](C)(O)[C@@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1 +500414,CC(C)=C[C@H]1C[C@](C)(O)[C@@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1,1251.60154,[M+FA]-,60.0,val,CC(C)=C[C@H]1C[C@](C)(O)[C@@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1 +500415,CC(C)=C[C@H]1C[C@](C)(O)[C@@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1,1251.60154,[M+FA]-,15.0,val,CC(C)=C[C@H]1C[C@](C)(O)[C@@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1 +500416,CC(C)=C[C@H]1C[C@](C)(O)[C@@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1,1251.60154,[M+FA]-,20.0,val,CC(C)=C[C@H]1C[C@](C)(O)[C@@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1 +500417,CC(C)=C[C@H]1C[C@](C)(O)[C@@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1,1207.61061,[M+H]+,20.0,val,CC(C)=C[C@H]1C[C@](C)(O)[C@@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1 +500418,CC(C)=C[C@H]1C[C@](C)(O)[C@@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1,1207.61061,[M+H]+,20.0,val,CC(C)=C[C@H]1C[C@](C)(O)[C@@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1 +500419,CC(C)=C[C@H]1C[C@](C)(O)[C@@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1,1207.61061,[M+H]+,60.0,val,CC(C)=C[C@H]1C[C@](C)(O)[C@@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1 +500420,CC(C)=C[C@H]1C[C@](C)(O)[C@@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1,1207.61061,[M+H]+,15.0,val,CC(C)=C[C@H]1C[C@](C)(O)[C@@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1 +500421,CC(C)=C[C@H]1C[C@](C)(O)[C@@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1,1207.61061,[M+H]+,20.0,val,CC(C)=C[C@H]1C[C@](C)(O)[C@@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1 +500422,CC(C)=C[C@H]1C[C@](C)(O)[C@@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1,1224.63716,[M+NH4]+,20.0,val,CC(C)=C[C@H]1C[C@](C)(O)[C@@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1 +500423,CC(C)=C[C@H]1C[C@](C)(O)[C@@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1,1224.63716,[M+NH4]+,20.0,val,CC(C)=C[C@H]1C[C@](C)(O)[C@@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1 +500424,CC(C)=C[C@H]1C[C@](C)(O)[C@@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1,1224.63716,[M+NH4]+,60.0,val,CC(C)=C[C@H]1C[C@](C)(O)[C@@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1 +500425,CC(C)=C[C@H]1C[C@](C)(O)[C@@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1,1224.63716,[M+NH4]+,15.0,val,CC(C)=C[C@H]1C[C@](C)(O)[C@@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1 +500426,CC(C)=C[C@H]1C[C@](C)(O)[C@@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1,1224.63716,[M+NH4]+,20.0,val,CC(C)=C[C@H]1C[C@](C)(O)[C@@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1 +500427,C/C=C(\C)C(=O)OC1C(C)OC(OC2C(C)OC(OC3CCC4(C)C(=CCC5C4CCC4(C)C(C(C)OC6OC(COC7OC(COC8OC(CO)C(O)C(O)C8O)C(O)C(O)C7O)C(O)C(O)C6O)CCC54O)C3)CC2OC)C(O)C1OC,1251.60154,[M+FA]-,20.0,val,C/C=C(\C)C(=O)OC1C(C)OC(OC2C(C)OC(OC3CCC4(C)C(=CCC5C4CCC4(C)C(C(C)OC6OC(COC7OC(COC8OC(CO)C(O)C(O)C8O)C(O)C(O)C7O)C(O)C(O)C6O)CCC54O)C3)CC2OC)C(O)C1OC +500428,C/C=C(\C)C(=O)OC1C(C)OC(OC2C(C)OC(OC3CCC4(C)C(=CCC5C4CCC4(C)C(C(C)OC6OC(COC7OC(COC8OC(CO)C(O)C(O)C8O)C(O)C(O)C7O)C(O)C(O)C6O)CCC54O)C3)CC2OC)C(O)C1OC,1251.60154,[M+FA]-,60.0,val,C/C=C(\C)C(=O)OC1C(C)OC(OC2C(C)OC(OC3CCC4(C)C(=CCC5C4CCC4(C)C(C(C)OC6OC(COC7OC(COC8OC(CO)C(O)C(O)C8O)C(O)C(O)C7O)C(O)C(O)C6O)CCC54O)C3)CC2OC)C(O)C1OC +500429,C/C=C(\C)C(=O)OC1C(C)OC(OC2C(C)OC(OC3CCC4(C)C(=CCC5C4CCC4(C)C(C(C)OC6OC(COC7OC(COC8OC(CO)C(O)C(O)C8O)C(O)C(O)C7O)C(O)C(O)C6O)CCC54O)C3)CC2OC)C(O)C1OC,1251.60154,[M+FA]-,20.0,val,C/C=C(\C)C(=O)OC1C(C)OC(OC2C(C)OC(OC3CCC4(C)C(=CCC5C4CCC4(C)C(C(C)OC6OC(COC7OC(COC8OC(CO)C(O)C(O)C8O)C(O)C(O)C7O)C(O)C(O)C6O)CCC54O)C3)CC2OC)C(O)C1OC +500430,C/C=C(\C)C(=O)OC1C(C)OC(OC2C(C)OC(OC3CCC4(C)C(=CCC5C4CCC4(C)C(C(C)OC6OC(COC7OC(COC8OC(CO)C(O)C(O)C8O)C(O)C(O)C7O)C(O)C(O)C6O)CCC54O)C3)CC2OC)C(O)C1OC,1251.60154,[M+FA]-,60.0,val,C/C=C(\C)C(=O)OC1C(C)OC(OC2C(C)OC(OC3CCC4(C)C(=CCC5C4CCC4(C)C(C(C)OC6OC(COC7OC(COC8OC(CO)C(O)C(O)C8O)C(O)C(O)C7O)C(O)C(O)C6O)CCC54O)C3)CC2OC)C(O)C1OC +500431,C/C=C(\C)C(=O)OC1C(C)OC(OC2C(C)OC(OC3CCC4(C)C(=CCC5C4CCC4(C)C(C(C)OC6OC(COC7OC(COC8OC(CO)C(O)C(O)C8O)C(O)C(O)C7O)C(O)C(O)C6O)CCC54O)C3)CC2OC)C(O)C1OC,1251.60154,[M+FA]-,20.0,val,C/C=C(\C)C(=O)OC1C(C)OC(OC2C(C)OC(OC3CCC4(C)C(=CCC5C4CCC4(C)C(C(C)OC6OC(COC7OC(COC8OC(CO)C(O)C(O)C8O)C(O)C(O)C7O)C(O)C(O)C6O)CCC54O)C3)CC2OC)C(O)C1OC +500432,C/C=C(\C)C(=O)OC1C(C)OC(OC2C(C)OC(OC3CCC4(C)C(=CCC5C4CCC4(C)C(C(C)OC6OC(COC7OC(COC8OC(CO)C(O)C(O)C8O)C(O)C(O)C7O)C(O)C(O)C6O)CCC54O)C3)CC2OC)C(O)C1OC,1224.63716,[M+NH4]+,20.0,val,C/C=C(\C)C(=O)OC1C(C)OC(OC2C(C)OC(OC3CCC4(C)C(=CCC5C4CCC4(C)C(C(C)OC6OC(COC7OC(COC8OC(CO)C(O)C(O)C8O)C(O)C(O)C7O)C(O)C(O)C6O)CCC54O)C3)CC2OC)C(O)C1OC +500433,C/C=C(\C)C(=O)OC1C(C)OC(OC2C(C)OC(OC3CCC4(C)C(=CCC5C4CCC4(C)C(C(C)OC6OC(COC7OC(COC8OC(CO)C(O)C(O)C8O)C(O)C(O)C7O)C(O)C(O)C6O)CCC54O)C3)CC2OC)C(O)C1OC,1224.63716,[M+NH4]+,20.0,val,C/C=C(\C)C(=O)OC1C(C)OC(OC2C(C)OC(OC3CCC4(C)C(=CCC5C4CCC4(C)C(C(C)OC6OC(COC7OC(COC8OC(CO)C(O)C(O)C8O)C(O)C(O)C7O)C(O)C(O)C6O)CCC54O)C3)CC2OC)C(O)C1OC +500434,C/C=C(\C)C(=O)OC1C(C)OC(OC2C(C)OC(OC3CCC4(C)C(=CCC5C4CCC4(C)C(C(C)OC6OC(COC7OC(COC8OC(CO)C(O)C(O)C8O)C(O)C(O)C7O)C(O)C(O)C6O)CCC54O)C3)CC2OC)C(O)C1OC,1224.63716,[M+NH4]+,60.0,val,C/C=C(\C)C(=O)OC1C(C)OC(OC2C(C)OC(OC3CCC4(C)C(=CCC5C4CCC4(C)C(C(C)OC6OC(COC7OC(COC8OC(CO)C(O)C(O)C8O)C(O)C(O)C7O)C(O)C(O)C6O)CCC54O)C3)CC2OC)C(O)C1OC +500435,C/C=C(\C)C(=O)OC1C(C)OC(OC2C(C)OC(OC3CCC4(C)C(=CCC5C4CCC4(C)C(C(C)OC6OC(COC7OC(COC8OC(CO)C(O)C(O)C8O)C(O)C(O)C7O)C(O)C(O)C6O)CCC54O)C3)CC2OC)C(O)C1OC,1224.63716,[M+NH4]+,15.0,val,C/C=C(\C)C(=O)OC1C(C)OC(OC2C(C)OC(OC3CCC4(C)C(=CCC5C4CCC4(C)C(C(C)OC6OC(COC7OC(COC8OC(CO)C(O)C(O)C8O)C(O)C(O)C7O)C(O)C(O)C6O)CCC54O)C3)CC2OC)C(O)C1OC +500436,C/C=C(\C)C(=O)OC1C(C)OC(OC2C(C)OC(OC3CCC4(C)C(=CCC5C4CCC4(C)C(C(C)OC6OC(COC7OC(COC8OC(CO)C(O)C(O)C8O)C(O)C(O)C7O)C(O)C(O)C6O)CCC54O)C3)CC2OC)C(O)C1OC,1224.63716,[M+NH4]+,20.0,val,C/C=C(\C)C(=O)OC1C(C)OC(OC2C(C)OC(OC3CCC4(C)C(=CCC5C4CCC4(C)C(C(C)OC6OC(COC7OC(COC8OC(CO)C(O)C(O)C8O)C(O)C(O)C7O)C(O)C(O)C6O)CCC54O)C3)CC2OC)C(O)C1OC +500437,C/C=C(\C)C(=O)OC1C(C)OC(OC2C(C)OC(OC3CCC4(C)C(=CCC5C4CCC4(C)C(C(C)OC6OC(COC7OC(COC8OC(CO)C(O)C(O)C8O)C(O)C(O)C7O)C(O)C(O)C6O)CCC54O)C3)CC2OC)C(O)C1OC,1224.63716,[M+NH4]+,60.0,val,C/C=C(\C)C(=O)OC1C(C)OC(OC2C(C)OC(OC3CCC4(C)C(=CCC5C4CCC4(C)C(C(C)OC6OC(COC7OC(COC8OC(CO)C(O)C(O)C8O)C(O)C(O)C7O)C(O)C(O)C6O)CCC54O)C3)CC2OC)C(O)C1OC +500438,C/C=C(\C)C(=O)OC1C(C)OC(OC2C(C)OC(OC3CCC4(C)C(=CCC5C4CCC4(C)C(C(C)OC6OC(COC7OC(COC8OC(CO)C(O)C(O)C8O)C(O)C(O)C7O)C(O)C(O)C6O)CCC54O)C3)CC2OC)C(O)C1OC,1224.63716,[M+NH4]+,15.0,val,C/C=C(\C)C(=O)OC1C(C)OC(OC2C(C)OC(OC3CCC4(C)C(=CCC5C4CCC4(C)C(C(C)OC6OC(COC7OC(COC8OC(CO)C(O)C(O)C8O)C(O)C(O)C7O)C(O)C(O)C6O)CCC54O)C3)CC2OC)C(O)C1OC +500439,C/C=C(\C)C(=O)OC1C(C)OC(OC2C(C)OC(OC3CCC4(C)C(=CCC5C4CCC4(C)C(C(C)OC6OC(COC7OC(COC8OC(CO)C(O)C(O)C8O)C(O)C(O)C7O)C(O)C(O)C6O)CCC54O)C3)CC2OC)C(O)C1OC,1224.63716,[M+NH4]+,20.0,val,C/C=C(\C)C(=O)OC1C(C)OC(OC2C(C)OC(OC3CCC4(C)C(=CCC5C4CCC4(C)C(C(C)OC6OC(COC7OC(COC8OC(CO)C(O)C(O)C8O)C(O)C(O)C7O)C(O)C(O)C6O)CCC54O)C3)CC2OC)C(O)C1OC +500440,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)[C@@H]4CC=C4[C@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)CC[C@]45C)C3(C)CO)OC[C@H](O)[C@@H]2O[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,1251.60154,[M+FA]-,20.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)[C@@H]4CC=C4[C@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)CC[C@]45C)C3(C)CO)OC[C@H](O)[C@@H]2O[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O +500441,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)[C@@H]4CC=C4[C@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)CC[C@]45C)C3(C)CO)OC[C@H](O)[C@@H]2O[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,1251.60154,[M+FA]-,20.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)[C@@H]4CC=C4[C@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)CC[C@]45C)C3(C)CO)OC[C@H](O)[C@@H]2O[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O +500442,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)[C@@H]4CC=C4[C@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)CC[C@]45C)C3(C)CO)OC[C@H](O)[C@@H]2O[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,1251.60154,[M+FA]-,60.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)[C@@H]4CC=C4[C@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)CC[C@]45C)C3(C)CO)OC[C@H](O)[C@@H]2O[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O +500443,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)[C@@H]4CC=C4[C@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)CC[C@]45C)C3(C)CO)OC[C@H](O)[C@@H]2O[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,1251.60154,[M+FA]-,20.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)[C@@H]4CC=C4[C@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)CC[C@]45C)C3(C)CO)OC[C@H](O)[C@@H]2O[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O +500444,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)[C@@H]4CC=C4[C@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)CC[C@]45C)C3(C)CO)OC[C@H](O)[C@@H]2O[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,1251.60154,[M+FA]-,60.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)[C@@H]4CC=C4[C@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)CC[C@]45C)C3(C)CO)OC[C@H](O)[C@@H]2O[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O +500445,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)[C@@H]4CC=C4[C@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)CC[C@]45C)C3(C)CO)OC[C@H](O)[C@@H]2O[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,1251.60154,[M+FA]-,20.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)[C@@H]4CC=C4[C@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)CC[C@]45C)C3(C)CO)OC[C@H](O)[C@@H]2O[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O +500446,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)[C@@H]4CC=C4[C@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)CC[C@]45C)C3(C)CO)OC[C@H](O)[C@@H]2O[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,1207.61061,[M+H]+,15.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)[C@@H]4CC=C4[C@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)CC[C@]45C)C3(C)CO)OC[C@H](O)[C@@H]2O[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O +500447,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)[C@@H]4CC=C4[C@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)CC[C@]45C)C3(C)CO)OC[C@H](O)[C@@H]2O[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,1207.61061,[M+H]+,15.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)[C@@H]4CC=C4[C@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)CC[C@]45C)C3(C)CO)OC[C@H](O)[C@@H]2O[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O +500448,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)[C@@H]4CC=C4[C@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)CC[C@]45C)C3(C)CO)OC[C@H](O)[C@@H]2O[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,1207.61061,[M+H]+,20.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)[C@@H]4CC=C4[C@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)CC[C@]45C)C3(C)CO)OC[C@H](O)[C@@H]2O[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O +500449,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)[C@@H]4CC=C4[C@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)CC[C@]45C)C3(C)CO)OC[C@H](O)[C@@H]2O[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,1207.61061,[M+H]+,60.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)[C@@H]4CC=C4[C@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)CC[C@]45C)C3(C)CO)OC[C@H](O)[C@@H]2O[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O +500450,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)[C@@H]4CC=C4[C@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)CC[C@]45C)C3(C)CO)OC[C@H](O)[C@@H]2O[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,1207.61061,[M+H]+,15.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)[C@@H]4CC=C4[C@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)CC[C@]45C)C3(C)CO)OC[C@H](O)[C@@H]2O[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O +500451,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5[C@@H]7CC(C)(C)CC[C@]7(C(=O)O[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H](O)[C@H]7O)CC[C@]56C)C4(C)C)OC[C@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,1249.62227,[M+FA]-,20.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5[C@@H]7CC(C)(C)CC[C@]7(C(=O)O[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H](O)[C@H]7O)CC[C@]56C)C4(C)C)OC[C@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +500452,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5[C@@H]7CC(C)(C)CC[C@]7(C(=O)O[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H](O)[C@H]7O)CC[C@]56C)C4(C)C)OC[C@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,1249.62227,[M+FA]-,60.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5[C@@H]7CC(C)(C)CC[C@]7(C(=O)O[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H](O)[C@H]7O)CC[C@]56C)C4(C)C)OC[C@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +500453,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5[C@@H]7CC(C)(C)CC[C@]7(C(=O)O[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H](O)[C@H]7O)CC[C@]56C)C4(C)C)OC[C@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,1249.62227,[M+FA]-,15.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5[C@@H]7CC(C)(C)CC[C@]7(C(=O)O[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H](O)[C@H]7O)CC[C@]56C)C4(C)C)OC[C@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +500454,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5[C@@H]7CC(C)(C)CC[C@]7(C(=O)O[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H](O)[C@H]7O)CC[C@]56C)C4(C)C)OC[C@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,1249.62227,[M+FA]-,20.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5[C@@H]7CC(C)(C)CC[C@]7(C(=O)O[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H](O)[C@H]7O)CC[C@]56C)C4(C)C)OC[C@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +500455,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5[C@@H]7CC(C)(C)CC[C@]7(C(=O)O[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H](O)[C@H]7O)CC[C@]56C)C4(C)C)OC[C@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,1249.62227,[M+FA]-,60.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5[C@@H]7CC(C)(C)CC[C@]7(C(=O)O[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H](O)[C@H]7O)CC[C@]56C)C4(C)C)OC[C@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +500456,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5[C@@H]7CC(C)(C)CC[C@]7(C(=O)O[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H](O)[C@H]7O)CC[C@]56C)C4(C)C)OC[C@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,1249.62227,[M+FA]-,20.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5[C@@H]7CC(C)(C)CC[C@]7(C(=O)O[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H](O)[C@H]7O)CC[C@]56C)C4(C)C)OC[C@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +500457,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5[C@@H]7CC(C)(C)CC[C@]7(C(=O)O[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H](O)[C@H]7O)CC[C@]56C)C4(C)C)OC[C@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,1222.65789,[M+NH4]+,20.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5[C@@H]7CC(C)(C)CC[C@]7(C(=O)O[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H](O)[C@H]7O)CC[C@]56C)C4(C)C)OC[C@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +500458,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5[C@@H]7CC(C)(C)CC[C@]7(C(=O)O[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H](O)[C@H]7O)CC[C@]56C)C4(C)C)OC[C@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,1222.65789,[M+NH4]+,20.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5[C@@H]7CC(C)(C)CC[C@]7(C(=O)O[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H](O)[C@H]7O)CC[C@]56C)C4(C)C)OC[C@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +500459,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5[C@@H]7CC(C)(C)CC[C@]7(C(=O)O[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H](O)[C@H]7O)CC[C@]56C)C4(C)C)OC[C@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,1222.65789,[M+NH4]+,60.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5[C@@H]7CC(C)(C)CC[C@]7(C(=O)O[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H](O)[C@H]7O)CC[C@]56C)C4(C)C)OC[C@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +500460,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5[C@@H]7CC(C)(C)CC[C@]7(C(=O)O[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H](O)[C@H]7O)CC[C@]56C)C4(C)C)OC[C@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,1222.65789,[M+NH4]+,15.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5[C@@H]7CC(C)(C)CC[C@]7(C(=O)O[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H](O)[C@H]7O)CC[C@]56C)C4(C)C)OC[C@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +500461,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5[C@@H]7CC(C)(C)CC[C@]7(C(=O)O[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H](O)[C@H]7O)CC[C@]56C)C4(C)C)OC[C@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,1222.65789,[M+NH4]+,20.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5[C@@H]7CC(C)(C)CC[C@]7(C(=O)O[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H](O)[C@H]7O)CC[C@]56C)C4(C)C)OC[C@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +500462,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5[C@@H]7CC(C)(C)CC[C@]7(C(=O)O[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H](O)[C@H]7O)CC[C@]56C)C4(C)C)OC[C@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,1222.65789,[M+NH4]+,60.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5[C@@H]7CC(C)(C)CC[C@]7(C(=O)O[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H](O)[C@H]7O)CC[C@]56C)C4(C)C)OC[C@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +500463,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5[C@@H]7CC(C)(C)CC[C@]7(C(=O)O[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H](O)[C@H]7O)CC[C@]56C)C4(C)C)OC[C@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,1222.65789,[M+NH4]+,15.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5[C@@H]7CC(C)(C)CC[C@]7(C(=O)O[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H](O)[C@H]7O)CC[C@]56C)C4(C)C)OC[C@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +500464,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5[C@@H]7CC(C)(C)CC[C@]7(C(=O)O[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H](O)[C@H]7O)CC[C@]56C)C4(C)C)OC[C@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,1222.65789,[M+NH4]+,20.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5[C@@H]7CC(C)(C)CC[C@]7(C(=O)O[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H](O)[C@H]7O)CC[C@]56C)C4(C)C)OC[C@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +500465,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@]4(C)[C@H]5CC=C6[C@@H]7CC(C)(C)CC[C@]7(C(=O)O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O[C@@H]9O[C@@H](C)[C@H](O)[C@@H](O)[C@H]9O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)CC[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,1239.59347,[M+Cl]-,20.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@]4(C)[C@H]5CC=C6[C@@H]7CC(C)(C)CC[C@]7(C(=O)O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O[C@@H]9O[C@@H](C)[C@H](O)[C@@H](O)[C@H]9O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)CC[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +500466,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@]4(C)[C@H]5CC=C6[C@@H]7CC(C)(C)CC[C@]7(C(=O)O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O[C@@H]9O[C@@H](C)[C@H](O)[C@@H](O)[C@H]9O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)CC[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,1239.59347,[M+Cl]-,20.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@]4(C)[C@H]5CC=C6[C@@H]7CC(C)(C)CC[C@]7(C(=O)O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O[C@@H]9O[C@@H](C)[C@H](O)[C@@H](O)[C@H]9O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)CC[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +500467,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@]4(C)[C@H]5CC=C6[C@@H]7CC(C)(C)CC[C@]7(C(=O)O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O[C@@H]9O[C@@H](C)[C@H](O)[C@@H](O)[C@H]9O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)CC[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,1239.59347,[M+Cl]-,30.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@]4(C)[C@H]5CC=C6[C@@H]7CC(C)(C)CC[C@]7(C(=O)O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O[C@@H]9O[C@@H](C)[C@H](O)[C@@H](O)[C@H]9O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)CC[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +500468,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@]4(C)[C@H]5CC=C6[C@@H]7CC(C)(C)CC[C@]7(C(=O)O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O[C@@H]9O[C@@H](C)[C@H](O)[C@@H](O)[C@H]9O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)CC[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,1249.62227,[M+FA]-,20.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@]4(C)[C@H]5CC=C6[C@@H]7CC(C)(C)CC[C@]7(C(=O)O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O[C@@H]9O[C@@H](C)[C@H](O)[C@@H](O)[C@H]9O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)CC[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +500469,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@]4(C)[C@H]5CC=C6[C@@H]7CC(C)(C)CC[C@]7(C(=O)O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O[C@@H]9O[C@@H](C)[C@H](O)[C@@H](O)[C@H]9O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)CC[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,1249.62227,[M+FA]-,60.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@]4(C)[C@H]5CC=C6[C@@H]7CC(C)(C)CC[C@]7(C(=O)O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O[C@@H]9O[C@@H](C)[C@H](O)[C@@H](O)[C@H]9O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)CC[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +500470,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@]4(C)[C@H]5CC=C6[C@@H]7CC(C)(C)CC[C@]7(C(=O)O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O[C@@H]9O[C@@H](C)[C@H](O)[C@@H](O)[C@H]9O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)CC[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,1249.62227,[M+FA]-,20.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@]4(C)[C@H]5CC=C6[C@@H]7CC(C)(C)CC[C@]7(C(=O)O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O[C@@H]9O[C@@H](C)[C@H](O)[C@@H](O)[C@H]9O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)CC[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +500471,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@]4(C)[C@H]5CC=C6[C@@H]7CC(C)(C)CC[C@]7(C(=O)O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O[C@@H]9O[C@@H](C)[C@H](O)[C@@H](O)[C@H]9O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)CC[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,1249.62227,[M+FA]-,60.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@]4(C)[C@H]5CC=C6[C@@H]7CC(C)(C)CC[C@]7(C(=O)O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O[C@@H]9O[C@@H](C)[C@H](O)[C@@H](O)[C@H]9O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)CC[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +500472,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@]4(C)[C@H]5CC=C6[C@@H]7CC(C)(C)CC[C@]7(C(=O)O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O[C@@H]9O[C@@H](C)[C@H](O)[C@@H](O)[C@H]9O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)CC[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,1249.62227,[M+FA]-,20.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@]4(C)[C@H]5CC=C6[C@@H]7CC(C)(C)CC[C@]7(C(=O)O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O[C@@H]9O[C@@H](C)[C@H](O)[C@@H](O)[C@H]9O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)CC[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +500473,C=C(C)[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12,1249.62227,[M+FA]-,20.0,val,C=C(C)[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 +500474,C=C(C)[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12,1205.63135,[M+H]+,20.0,val,C=C(C)[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 +500475,C=C(C)[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12,1205.63135,[M+H]+,20.0,val,C=C(C)[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 +500476,C=C(C)[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12,1205.63135,[M+H]+,60.0,val,C=C(C)[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 +500477,C=C(C)[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12,1205.63135,[M+H]+,15.0,val,C=C(C)[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 +500478,C=C(C)[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12,1205.63135,[M+H]+,20.0,val,C=C(C)[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 +500479,C=C(C)[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12,1205.63135,[M+H]+,20.0,val,C=C(C)[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 +500480,C=C(C)[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12,1205.63135,[M+H]+,15.0,val,C=C(C)[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 +500481,C=C(C)[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12,1205.63135,[M+H]+,60.0,val,C=C(C)[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 +500482,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@]4(C)[C@H]5CC=C6[C@@H]7CC(C)(C)CC[C@]7(C(=O)O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O[C@@H]9O[C@@H](C)[C@H](O)[C@@H](O)[C@H]9O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)CC[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,1205.63135,[M+H]+,20.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@]4(C)[C@H]5CC=C6[C@@H]7CC(C)(C)CC[C@]7(C(=O)O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O[C@@H]9O[C@@H](C)[C@H](O)[C@@H](O)[C@H]9O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)CC[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +500483,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@]4(C)[C@H]5CC=C6[C@@H]7CC(C)(C)CC[C@]7(C(=O)O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O[C@@H]9O[C@@H](C)[C@H](O)[C@@H](O)[C@H]9O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)CC[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,1205.63135,[M+H]+,20.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@]4(C)[C@H]5CC=C6[C@@H]7CC(C)(C)CC[C@]7(C(=O)O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O[C@@H]9O[C@@H](C)[C@H](O)[C@@H](O)[C@H]9O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)CC[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +500484,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@]4(C)[C@H]5CC=C6[C@@H]7CC(C)(C)CC[C@]7(C(=O)O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O[C@@H]9O[C@@H](C)[C@H](O)[C@@H](O)[C@H]9O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)CC[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,1205.63135,[M+H]+,60.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@]4(C)[C@H]5CC=C6[C@@H]7CC(C)(C)CC[C@]7(C(=O)O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O[C@@H]9O[C@@H](C)[C@H](O)[C@@H](O)[C@H]9O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)CC[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +500485,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@]4(C)[C@H]5CC=C6[C@@H]7CC(C)(C)CC[C@]7(C(=O)O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O[C@@H]9O[C@@H](C)[C@H](O)[C@@H](O)[C@H]9O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)CC[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,1205.63135,[M+H]+,15.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@]4(C)[C@H]5CC=C6[C@@H]7CC(C)(C)CC[C@]7(C(=O)O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O[C@@H]9O[C@@H](C)[C@H](O)[C@@H](O)[C@H]9O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)CC[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +500486,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@]4(C)[C@H]5CC=C6[C@@H]7CC(C)(C)CC[C@]7(C(=O)O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O[C@@H]9O[C@@H](C)[C@H](O)[C@@H](O)[C@H]9O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)CC[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,1205.63135,[M+H]+,20.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@]4(C)[C@H]5CC=C6[C@@H]7CC(C)(C)CC[C@]7(C(=O)O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O[C@@H]9O[C@@H](C)[C@H](O)[C@@H](O)[C@H]9O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)CC[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +500487,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,1265.61719,[M+FA]-,20.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +500488,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,1265.61719,[M+FA]-,20.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +500489,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,1265.61719,[M+FA]-,20.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +500490,C=C(C)[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12,1255.58838,[M+Cl]-,20.0,val,C=C(C)[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12 +500491,C=C(C)[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12,1255.58838,[M+Cl]-,20.0,val,C=C(C)[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12 +500492,C=C(C)[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12,1255.58838,[M+Cl]-,30.0,val,C=C(C)[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12 +500493,C=C(C)[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12,1255.58838,[M+Cl]-,20.0,val,C=C(C)[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12 +500494,C=C(C)[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12,1265.61719,[M+FA]-,20.0,val,C=C(C)[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12 +500495,C=C(C)[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12,1265.61719,[M+FA]-,20.0,val,C=C(C)[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12 +500496,C=C(C)[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12,1221.62626,[M+H]+,20.0,val,C=C(C)[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12 +500497,C=C(C)[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12,1221.62626,[M+H]+,20.0,val,C=C(C)[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12 +500498,C=C(C)[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12,1221.62626,[M+H]+,60.0,val,C=C(C)[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12 +500499,C=C(C)[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12,1221.62626,[M+H]+,15.0,val,C=C(C)[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12 +500500,C=C(C)[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12,1221.62626,[M+H]+,20.0,val,C=C(C)[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12 +500501,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,1221.62626,[M+H]+,20.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +500502,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,1221.62626,[M+H]+,60.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +500503,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,1221.62626,[M+H]+,15.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +500504,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,1221.62626,[M+H]+,20.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +500505,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,1221.62626,[M+H]+,60.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +500506,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,1221.62626,[M+H]+,15.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +500507,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,1221.62626,[M+H]+,20.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +500508,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4C6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,1265.61719,[M+FA]-,20.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4C6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +500509,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4C6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,1265.61719,[M+FA]-,60.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4C6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +500510,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4C6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,1265.61719,[M+FA]-,20.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4C6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +500511,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4C6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,1265.61719,[M+FA]-,60.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4C6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +500512,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4C6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,1265.61719,[M+FA]-,20.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4C6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +500513,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](OC(=O)[C@]56CCC(C)(C)C[C@H]5C5=CCC7[C@@]8(C)C[C@H](O)[C@H](O[C@@H]9O[C@@H](C)[C@H](O)[C@@H](O)[C@H]9O)[C@@](C)(CO)C8CC[C@@]7(C)[C@]5(C)C[C@H]6O)O[C@H](C)[C@H](O)[C@@H]4O)O[C@H]3C)OC[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,1265.61719,[M+FA]-,20.0,val,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](OC(=O)[C@]56CCC(C)(C)C[C@H]5C5=CCC7[C@@]8(C)C[C@H](O)[C@H](O[C@@H]9O[C@@H](C)[C@H](O)[C@@H](O)[C@H]9O)[C@@](C)(CO)C8CC[C@@]7(C)[C@]5(C)C[C@H]6O)O[C@H](C)[C@H](O)[C@@H]4O)O[C@H]3C)OC[C@H]2O)[C@H](O)[C@H](O)[C@H]1O +500514,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](OC(=O)[C@]56CCC(C)(C)C[C@H]5C5=CCC7[C@@]8(C)C[C@H](O)[C@H](O[C@@H]9O[C@@H](C)[C@H](O)[C@@H](O)[C@H]9O)[C@@](C)(CO)C8CC[C@@]7(C)[C@]5(C)C[C@H]6O)O[C@H](C)[C@H](O)[C@@H]4O)O[C@H]3C)OC[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,1265.61719,[M+FA]-,60.0,val,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](OC(=O)[C@]56CCC(C)(C)C[C@H]5C5=CCC7[C@@]8(C)C[C@H](O)[C@H](O[C@@H]9O[C@@H](C)[C@H](O)[C@@H](O)[C@H]9O)[C@@](C)(CO)C8CC[C@@]7(C)[C@]5(C)C[C@H]6O)O[C@H](C)[C@H](O)[C@@H]4O)O[C@H]3C)OC[C@H]2O)[C@H](O)[C@H](O)[C@H]1O +500515,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](OC(=O)[C@]56CCC(C)(C)C[C@H]5C5=CCC7[C@@]8(C)C[C@H](O)[C@H](O[C@@H]9O[C@@H](C)[C@H](O)[C@@H](O)[C@H]9O)[C@@](C)(CO)C8CC[C@@]7(C)[C@]5(C)C[C@H]6O)O[C@H](C)[C@H](O)[C@@H]4O)O[C@H]3C)OC[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,1265.61719,[M+FA]-,20.0,val,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](OC(=O)[C@]56CCC(C)(C)C[C@H]5C5=CCC7[C@@]8(C)C[C@H](O)[C@H](O[C@@H]9O[C@@H](C)[C@H](O)[C@@H](O)[C@H]9O)[C@@](C)(CO)C8CC[C@@]7(C)[C@]5(C)C[C@H]6O)O[C@H](C)[C@H](O)[C@@H]4O)O[C@H]3C)OC[C@H]2O)[C@H](O)[C@H](O)[C@H]1O +500516,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](OC(=O)[C@]56CCC(C)(C)C[C@H]5C5=CCC7[C@@]8(C)C[C@H](O)[C@H](O[C@@H]9O[C@@H](C)[C@H](O)[C@@H](O)[C@H]9O)[C@@](C)(CO)C8CC[C@@]7(C)[C@]5(C)C[C@H]6O)O[C@H](C)[C@H](O)[C@@H]4O)O[C@H]3C)OC[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,1265.61719,[M+FA]-,60.0,val,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](OC(=O)[C@]56CCC(C)(C)C[C@H]5C5=CCC7[C@@]8(C)C[C@H](O)[C@H](O[C@@H]9O[C@@H](C)[C@H](O)[C@@H](O)[C@H]9O)[C@@](C)(CO)C8CC[C@@]7(C)[C@]5(C)C[C@H]6O)O[C@H](C)[C@H](O)[C@@H]4O)O[C@H]3C)OC[C@H]2O)[C@H](O)[C@H](O)[C@H]1O +500517,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](OC(=O)[C@]56CCC(C)(C)C[C@H]5C5=CCC7[C@@]8(C)C[C@H](O)[C@H](O[C@@H]9O[C@@H](C)[C@H](O)[C@@H](O)[C@H]9O)[C@@](C)(CO)C8CC[C@@]7(C)[C@]5(C)C[C@H]6O)O[C@H](C)[C@H](O)[C@@H]4O)O[C@H]3C)OC[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,1265.61719,[M+FA]-,20.0,val,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](OC(=O)[C@]56CCC(C)(C)C[C@H]5C5=CCC7[C@@]8(C)C[C@H](O)[C@H](O[C@@H]9O[C@@H](C)[C@H](O)[C@@H](O)[C@H]9O)[C@@](C)(CO)C8CC[C@@]7(C)[C@]5(C)C[C@H]6O)O[C@H](C)[C@H](O)[C@@H]4O)O[C@H]3C)OC[C@H]2O)[C@H](O)[C@H](O)[C@H]1O +500518,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4C6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,1221.62626,[M+H]+,20.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4C6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +500519,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4C6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,1221.62626,[M+H]+,20.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4C6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +500520,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4C6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,1221.62626,[M+H]+,60.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4C6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +500521,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4C6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,1221.62626,[M+H]+,15.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4C6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +500522,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4C6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,1221.62626,[M+H]+,20.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4C6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +500523,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4C6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,1221.62626,[M+H]+,60.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4C6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +500524,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4C6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,1221.62626,[M+H]+,15.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4C6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +500525,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4C6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,1221.62626,[M+H]+,20.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4C6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +500526,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4C6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,1238.65281,[M+NH4]+,20.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4C6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +500527,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4C6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,1238.65281,[M+NH4]+,20.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4C6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +500528,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4C6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,1238.65281,[M+NH4]+,60.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4C6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +500529,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4C6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,1238.65281,[M+NH4]+,15.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4C6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +500530,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4C6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,1238.65281,[M+NH4]+,20.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4C6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +500531,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4C6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,1238.65281,[M+NH4]+,60.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4C6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +500532,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4C6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,1238.65281,[M+NH4]+,15.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4C6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +500533,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4C6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,1238.65281,[M+NH4]+,20.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4C6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +500534,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](OC(=O)[C@]56CCC(C)(C)C[C@H]5C5=CCC7[C@@]8(C)C[C@H](O)[C@H](O[C@@H]9O[C@@H](C)[C@H](O)[C@@H](O)[C@H]9O)[C@@](C)(CO)C8CC[C@@]7(C)[C@]5(C)C[C@H]6O)O[C@H](C)[C@H](O)[C@@H]4O)O[C@H]3C)OC[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,1221.62626,[M+H]+,20.0,val,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](OC(=O)[C@]56CCC(C)(C)C[C@H]5C5=CCC7[C@@]8(C)C[C@H](O)[C@H](O[C@@H]9O[C@@H](C)[C@H](O)[C@@H](O)[C@H]9O)[C@@](C)(CO)C8CC[C@@]7(C)[C@]5(C)C[C@H]6O)O[C@H](C)[C@H](O)[C@@H]4O)O[C@H]3C)OC[C@H]2O)[C@H](O)[C@H](O)[C@H]1O +500535,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](OC(=O)[C@]56CCC(C)(C)C[C@H]5C5=CCC7[C@@]8(C)C[C@H](O)[C@H](O[C@@H]9O[C@@H](C)[C@H](O)[C@@H](O)[C@H]9O)[C@@](C)(CO)C8CC[C@@]7(C)[C@]5(C)C[C@H]6O)O[C@H](C)[C@H](O)[C@@H]4O)O[C@H]3C)OC[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,1221.62626,[M+H]+,20.0,val,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](OC(=O)[C@]56CCC(C)(C)C[C@H]5C5=CCC7[C@@]8(C)C[C@H](O)[C@H](O[C@@H]9O[C@@H](C)[C@H](O)[C@@H](O)[C@H]9O)[C@@](C)(CO)C8CC[C@@]7(C)[C@]5(C)C[C@H]6O)O[C@H](C)[C@H](O)[C@@H]4O)O[C@H]3C)OC[C@H]2O)[C@H](O)[C@H](O)[C@H]1O +500536,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](OC(=O)[C@]56CCC(C)(C)C[C@H]5C5=CCC7[C@@]8(C)C[C@H](O)[C@H](O[C@@H]9O[C@@H](C)[C@H](O)[C@@H](O)[C@H]9O)[C@@](C)(CO)C8CC[C@@]7(C)[C@]5(C)C[C@H]6O)O[C@H](C)[C@H](O)[C@@H]4O)O[C@H]3C)OC[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,1221.62626,[M+H]+,60.0,val,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](OC(=O)[C@]56CCC(C)(C)C[C@H]5C5=CCC7[C@@]8(C)C[C@H](O)[C@H](O[C@@H]9O[C@@H](C)[C@H](O)[C@@H](O)[C@H]9O)[C@@](C)(CO)C8CC[C@@]7(C)[C@]5(C)C[C@H]6O)O[C@H](C)[C@H](O)[C@@H]4O)O[C@H]3C)OC[C@H]2O)[C@H](O)[C@H](O)[C@H]1O +500537,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](OC(=O)[C@]56CCC(C)(C)C[C@H]5C5=CCC7[C@@]8(C)C[C@H](O)[C@H](O[C@@H]9O[C@@H](C)[C@H](O)[C@@H](O)[C@H]9O)[C@@](C)(CO)C8CC[C@@]7(C)[C@]5(C)C[C@H]6O)O[C@H](C)[C@H](O)[C@@H]4O)O[C@H]3C)OC[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,1221.62626,[M+H]+,15.0,val,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](OC(=O)[C@]56CCC(C)(C)C[C@H]5C5=CCC7[C@@]8(C)C[C@H](O)[C@H](O[C@@H]9O[C@@H](C)[C@H](O)[C@@H](O)[C@H]9O)[C@@](C)(CO)C8CC[C@@]7(C)[C@]5(C)C[C@H]6O)O[C@H](C)[C@H](O)[C@@H]4O)O[C@H]3C)OC[C@H]2O)[C@H](O)[C@H](O)[C@H]1O +500538,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](OC(=O)[C@]56CCC(C)(C)C[C@H]5C5=CCC7[C@@]8(C)C[C@H](O)[C@H](O[C@@H]9O[C@@H](C)[C@H](O)[C@@H](O)[C@H]9O)[C@@](C)(CO)C8CC[C@@]7(C)[C@]5(C)C[C@H]6O)O[C@H](C)[C@H](O)[C@@H]4O)O[C@H]3C)OC[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,1221.62626,[M+H]+,20.0,val,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](OC(=O)[C@]56CCC(C)(C)C[C@H]5C5=CCC7[C@@]8(C)C[C@H](O)[C@H](O[C@@H]9O[C@@H](C)[C@H](O)[C@@H](O)[C@H]9O)[C@@](C)(CO)C8CC[C@@]7(C)[C@]5(C)C[C@H]6O)O[C@H](C)[C@H](O)[C@@H]4O)O[C@H]3C)OC[C@H]2O)[C@H](O)[C@H](O)[C@H]1O +500539,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](OC(=O)[C@]56CCC(C)(C)C[C@H]5C5=CCC7[C@@]8(C)C[C@H](O)[C@H](O[C@@H]9O[C@@H](C)[C@H](O)[C@@H](O)[C@H]9O)[C@@](C)(CO)C8CC[C@@]7(C)[C@]5(C)C[C@H]6O)O[C@H](C)[C@H](O)[C@@H]4O)O[C@H]3C)OC[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,1221.62626,[M+H]+,60.0,val,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](OC(=O)[C@]56CCC(C)(C)C[C@H]5C5=CCC7[C@@]8(C)C[C@H](O)[C@H](O[C@@H]9O[C@@H](C)[C@H](O)[C@@H](O)[C@H]9O)[C@@](C)(CO)C8CC[C@@]7(C)[C@]5(C)C[C@H]6O)O[C@H](C)[C@H](O)[C@@H]4O)O[C@H]3C)OC[C@H]2O)[C@H](O)[C@H](O)[C@H]1O +500540,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](OC(=O)[C@]56CCC(C)(C)C[C@H]5C5=CCC7[C@@]8(C)C[C@H](O)[C@H](O[C@@H]9O[C@@H](C)[C@H](O)[C@@H](O)[C@H]9O)[C@@](C)(CO)C8CC[C@@]7(C)[C@]5(C)C[C@H]6O)O[C@H](C)[C@H](O)[C@@H]4O)O[C@H]3C)OC[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,1221.62626,[M+H]+,15.0,val,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](OC(=O)[C@]56CCC(C)(C)C[C@H]5C5=CCC7[C@@]8(C)C[C@H](O)[C@H](O[C@@H]9O[C@@H](C)[C@H](O)[C@@H](O)[C@H]9O)[C@@](C)(CO)C8CC[C@@]7(C)[C@]5(C)C[C@H]6O)O[C@H](C)[C@H](O)[C@@H]4O)O[C@H]3C)OC[C@H]2O)[C@H](O)[C@H](O)[C@H]1O +500541,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](OC(=O)[C@]56CCC(C)(C)C[C@H]5C5=CCC7[C@@]8(C)C[C@H](O)[C@H](O[C@@H]9O[C@@H](C)[C@H](O)[C@@H](O)[C@H]9O)[C@@](C)(CO)C8CC[C@@]7(C)[C@]5(C)C[C@H]6O)O[C@H](C)[C@H](O)[C@@H]4O)O[C@H]3C)OC[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,1221.62626,[M+H]+,20.0,val,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](OC(=O)[C@]56CCC(C)(C)C[C@H]5C5=CCC7[C@@]8(C)C[C@H](O)[C@H](O[C@@H]9O[C@@H](C)[C@H](O)[C@@H](O)[C@H]9O)[C@@](C)(CO)C8CC[C@@]7(C)[C@]5(C)C[C@H]6O)O[C@H](C)[C@H](O)[C@@H]4O)O[C@H]3C)OC[C@H]2O)[C@H](O)[C@H](O)[C@H]1O +500542,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](OC(=O)[C@]56CCC(C)(C)C[C@H]5C5=CCC7[C@@]8(C)C[C@H](O)[C@H](O[C@@H]9O[C@@H](C)[C@H](O)[C@@H](O)[C@H]9O)[C@@](C)(CO)C8CC[C@@]7(C)[C@]5(C)C[C@H]6O)O[C@H](C)[C@H](O)[C@@H]4O)O[C@H]3C)OC[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,1238.65281,[M+NH4]+,20.0,val,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](OC(=O)[C@]56CCC(C)(C)C[C@H]5C5=CCC7[C@@]8(C)C[C@H](O)[C@H](O[C@@H]9O[C@@H](C)[C@H](O)[C@@H](O)[C@H]9O)[C@@](C)(CO)C8CC[C@@]7(C)[C@]5(C)C[C@H]6O)O[C@H](C)[C@H](O)[C@@H]4O)O[C@H]3C)OC[C@H]2O)[C@H](O)[C@H](O)[C@H]1O +500543,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](OC(=O)[C@]56CCC(C)(C)C[C@H]5C5=CCC7[C@@]8(C)C[C@H](O)[C@H](O[C@@H]9O[C@@H](C)[C@H](O)[C@@H](O)[C@H]9O)[C@@](C)(CO)C8CC[C@@]7(C)[C@]5(C)C[C@H]6O)O[C@H](C)[C@H](O)[C@@H]4O)O[C@H]3C)OC[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,1238.65281,[M+NH4]+,20.0,val,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](OC(=O)[C@]56CCC(C)(C)C[C@H]5C5=CCC7[C@@]8(C)C[C@H](O)[C@H](O[C@@H]9O[C@@H](C)[C@H](O)[C@@H](O)[C@H]9O)[C@@](C)(CO)C8CC[C@@]7(C)[C@]5(C)C[C@H]6O)O[C@H](C)[C@H](O)[C@@H]4O)O[C@H]3C)OC[C@H]2O)[C@H](O)[C@H](O)[C@H]1O +500544,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](OC(=O)[C@]56CCC(C)(C)C[C@H]5C5=CCC7[C@@]8(C)C[C@H](O)[C@H](O[C@@H]9O[C@@H](C)[C@H](O)[C@@H](O)[C@H]9O)[C@@](C)(CO)C8CC[C@@]7(C)[C@]5(C)C[C@H]6O)O[C@H](C)[C@H](O)[C@@H]4O)O[C@H]3C)OC[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,1238.65281,[M+NH4]+,60.0,val,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](OC(=O)[C@]56CCC(C)(C)C[C@H]5C5=CCC7[C@@]8(C)C[C@H](O)[C@H](O[C@@H]9O[C@@H](C)[C@H](O)[C@@H](O)[C@H]9O)[C@@](C)(CO)C8CC[C@@]7(C)[C@]5(C)C[C@H]6O)O[C@H](C)[C@H](O)[C@@H]4O)O[C@H]3C)OC[C@H]2O)[C@H](O)[C@H](O)[C@H]1O +500545,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](OC(=O)[C@]56CCC(C)(C)C[C@H]5C5=CCC7[C@@]8(C)C[C@H](O)[C@H](O[C@@H]9O[C@@H](C)[C@H](O)[C@@H](O)[C@H]9O)[C@@](C)(CO)C8CC[C@@]7(C)[C@]5(C)C[C@H]6O)O[C@H](C)[C@H](O)[C@@H]4O)O[C@H]3C)OC[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,1238.65281,[M+NH4]+,15.0,val,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](OC(=O)[C@]56CCC(C)(C)C[C@H]5C5=CCC7[C@@]8(C)C[C@H](O)[C@H](O[C@@H]9O[C@@H](C)[C@H](O)[C@@H](O)[C@H]9O)[C@@](C)(CO)C8CC[C@@]7(C)[C@]5(C)C[C@H]6O)O[C@H](C)[C@H](O)[C@@H]4O)O[C@H]3C)OC[C@H]2O)[C@H](O)[C@H](O)[C@H]1O +500546,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](OC(=O)[C@]56CCC(C)(C)C[C@H]5C5=CCC7[C@@]8(C)C[C@H](O)[C@H](O[C@@H]9O[C@@H](C)[C@H](O)[C@@H](O)[C@H]9O)[C@@](C)(CO)C8CC[C@@]7(C)[C@]5(C)C[C@H]6O)O[C@H](C)[C@H](O)[C@@H]4O)O[C@H]3C)OC[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,1238.65281,[M+NH4]+,20.0,val,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](OC(=O)[C@]56CCC(C)(C)C[C@H]5C5=CCC7[C@@]8(C)C[C@H](O)[C@H](O[C@@H]9O[C@@H](C)[C@H](O)[C@@H](O)[C@H]9O)[C@@](C)(CO)C8CC[C@@]7(C)[C@]5(C)C[C@H]6O)O[C@H](C)[C@H](O)[C@@H]4O)O[C@H]3C)OC[C@H]2O)[C@H](O)[C@H](O)[C@H]1O +500547,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](OC(=O)[C@]56CCC(C)(C)C[C@H]5C5=CCC7[C@@]8(C)C[C@H](O)[C@H](O[C@@H]9O[C@@H](C)[C@H](O)[C@@H](O)[C@H]9O)[C@@](C)(CO)C8CC[C@@]7(C)[C@]5(C)C[C@H]6O)O[C@H](C)[C@H](O)[C@@H]4O)O[C@H]3C)OC[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,1238.65281,[M+NH4]+,60.0,val,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](OC(=O)[C@]56CCC(C)(C)C[C@H]5C5=CCC7[C@@]8(C)C[C@H](O)[C@H](O[C@@H]9O[C@@H](C)[C@H](O)[C@@H](O)[C@H]9O)[C@@](C)(CO)C8CC[C@@]7(C)[C@]5(C)C[C@H]6O)O[C@H](C)[C@H](O)[C@@H]4O)O[C@H]3C)OC[C@H]2O)[C@H](O)[C@H](O)[C@H]1O +500548,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](OC(=O)[C@]56CCC(C)(C)C[C@H]5C5=CCC7[C@@]8(C)C[C@H](O)[C@H](O[C@@H]9O[C@@H](C)[C@H](O)[C@@H](O)[C@H]9O)[C@@](C)(CO)C8CC[C@@]7(C)[C@]5(C)C[C@H]6O)O[C@H](C)[C@H](O)[C@@H]4O)O[C@H]3C)OC[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,1238.65281,[M+NH4]+,15.0,val,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](OC(=O)[C@]56CCC(C)(C)C[C@H]5C5=CCC7[C@@]8(C)C[C@H](O)[C@H](O[C@@H]9O[C@@H](C)[C@H](O)[C@@H](O)[C@H]9O)[C@@](C)(CO)C8CC[C@@]7(C)[C@]5(C)C[C@H]6O)O[C@H](C)[C@H](O)[C@@H]4O)O[C@H]3C)OC[C@H]2O)[C@H](O)[C@H](O)[C@H]1O +500549,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](OC(=O)[C@]56CCC(C)(C)C[C@H]5C5=CCC7[C@@]8(C)C[C@H](O)[C@H](O[C@@H]9O[C@@H](C)[C@H](O)[C@@H](O)[C@H]9O)[C@@](C)(CO)C8CC[C@@]7(C)[C@]5(C)C[C@H]6O)O[C@H](C)[C@H](O)[C@@H]4O)O[C@H]3C)OC[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,1238.65281,[M+NH4]+,20.0,val,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](OC(=O)[C@]56CCC(C)(C)C[C@H]5C5=CCC7[C@@]8(C)C[C@H](O)[C@H](O[C@@H]9O[C@@H](C)[C@H](O)[C@@H](O)[C@H]9O)[C@@](C)(CO)C8CC[C@@]7(C)[C@]5(C)C[C@H]6O)O[C@H](C)[C@H](O)[C@@H]4O)O[C@H]3C)OC[C@H]2O)[C@H](O)[C@H](O)[C@H]1O +500550,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)C(C)(C)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,1255.58838,[M+Cl]-,20.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)C(C)(C)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O +500551,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)C(C)(C)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,1255.58838,[M+Cl]-,20.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)C(C)(C)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O +500552,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)C(C)(C)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,1255.58838,[M+Cl]-,30.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)C(C)(C)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O +500553,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)C(C)(C)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,1265.61719,[M+FA]-,20.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)C(C)(C)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O +500554,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)C(C)(C)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,1265.61719,[M+FA]-,60.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)C(C)(C)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O +500555,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)C(C)(C)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,1265.61719,[M+FA]-,20.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)C(C)(C)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O +500556,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)C(C)(C)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,1265.61719,[M+FA]-,60.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)C(C)(C)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O +500557,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)C(C)(C)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,1265.61719,[M+FA]-,20.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)C(C)(C)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O +500558,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)C(C)(C)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,1221.62626,[M+H]+,20.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)C(C)(C)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O +500559,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)C(C)(C)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,1221.62626,[M+H]+,20.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)C(C)(C)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O +500560,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)C(C)(C)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,1221.62626,[M+H]+,60.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)C(C)(C)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O +500561,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)C(C)(C)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,1221.62626,[M+H]+,15.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)C(C)(C)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O +500562,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)C(C)(C)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,1221.62626,[M+H]+,20.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)C(C)(C)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O +500563,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)C(C)(C)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,1221.62626,[M+H]+,20.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)C(C)(C)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O +500564,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)C(C)(C)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,1221.62626,[M+H]+,15.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)C(C)(C)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O +500565,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)C(C)(C)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,1221.62626,[M+H]+,60.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)C(C)(C)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O +500566,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](C(=O)O)O[C@@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC[C@]57OC[C@@]8(CCC(C)(C)CC85)[C@H](O)C[C@]76C)C4(C)C)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)O[C@H](CO)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,1281.6121,[M+FA]-,20.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](C(=O)O)O[C@@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC[C@]57OC[C@@]8(CCC(C)(C)CC85)[C@H](O)C[C@]76C)C4(C)C)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)O[C@H](CO)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +500567,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](C(=O)O)O[C@@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC[C@]57OC[C@@]8(CCC(C)(C)CC85)[C@H](O)C[C@]76C)C4(C)C)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)O[C@H](CO)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,1281.6121,[M+FA]-,60.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](C(=O)O)O[C@@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC[C@]57OC[C@@]8(CCC(C)(C)CC85)[C@H](O)C[C@]76C)C4(C)C)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)O[C@H](CO)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +500568,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](C(=O)O)O[C@@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC[C@]57OC[C@@]8(CCC(C)(C)CC85)[C@H](O)C[C@]76C)C4(C)C)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)O[C@H](CO)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,1281.6121,[M+FA]-,60.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](C(=O)O)O[C@@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC[C@]57OC[C@@]8(CCC(C)(C)CC85)[C@H](O)C[C@]76C)C4(C)C)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)O[C@H](CO)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +500569,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CCC6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@H]8O)[C@@](C)(CO)C7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,1281.6121,[M+FA]-,20.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CCC6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@H]8O)[C@@](C)(CO)C7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O +500570,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CCC6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@H]8O)[C@@](C)(CO)C7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,1281.6121,[M+FA]-,60.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CCC6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@H]8O)[C@@](C)(CO)C7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O +500571,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CCC6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@H]8O)[C@@](C)(CO)C7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,1281.6121,[M+FA]-,20.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CCC6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@H]8O)[C@@](C)(CO)C7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O +500572,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CCC6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@H]8O)[C@@](C)(CO)C7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,1281.6121,[M+FA]-,60.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CCC6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@H]8O)[C@@](C)(CO)C7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O +500573,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CCC6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@H]8O)[C@@](C)(CO)C7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,1237.62117,[M+H]+,20.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CCC6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@H]8O)[C@@](C)(CO)C7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O +500574,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CCC6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@H]8O)[C@@](C)(CO)C7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,1237.62117,[M+H]+,20.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CCC6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@H]8O)[C@@](C)(CO)C7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O +500575,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CCC6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@H]8O)[C@@](C)(CO)C7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,1237.62117,[M+H]+,60.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CCC6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@H]8O)[C@@](C)(CO)C7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O +500576,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CCC6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@H]8O)[C@@](C)(CO)C7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,1237.62117,[M+H]+,15.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CCC6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@H]8O)[C@@](C)(CO)C7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O +500577,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CCC6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@H]8O)[C@@](C)(CO)C7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,1237.62117,[M+H]+,20.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CCC6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@H]8O)[C@@](C)(CO)C7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O +500578,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CCC6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@H]8O)[C@@](C)(CO)C7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,1237.62117,[M+H]+,60.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CCC6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@H]8O)[C@@](C)(CO)C7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O +500579,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CCC6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@H]8O)[C@@](C)(CO)C7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,1237.62117,[M+H]+,15.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CCC6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@H]8O)[C@@](C)(CO)C7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O +500580,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CCC6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@H]8O)[C@@](C)(CO)C7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,1237.62117,[M+H]+,20.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CCC6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@H]8O)[C@@](C)(CO)C7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O +500581,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CCC6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@H]8O)[C@@](C)(CO)C7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,1254.64772,[M+NH4]+,20.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CCC6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@H]8O)[C@@](C)(CO)C7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O +500582,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CCC6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@H]8O)[C@@](C)(CO)C7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,1254.64772,[M+NH4]+,20.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CCC6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@H]8O)[C@@](C)(CO)C7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O +500583,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CCC6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@H]8O)[C@@](C)(CO)C7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,1254.64772,[M+NH4]+,15.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CCC6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@H]8O)[C@@](C)(CO)C7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O +500584,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CCC6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@H]8O)[C@@](C)(CO)C7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,1254.64772,[M+NH4]+,20.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CCC6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@H]8O)[C@@](C)(CO)C7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O +500585,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](C(=O)O)O[C@@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC[C@]57OC[C@@]8(CCC(C)(C)CC85)[C@H](O)C[C@]76C)C4(C)C)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)O[C@H](CO)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,1237.62117,[M+H]+,20.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](C(=O)O)O[C@@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC[C@]57OC[C@@]8(CCC(C)(C)CC85)[C@H](O)C[C@]76C)C4(C)C)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)O[C@H](CO)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +500586,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](C(=O)O)O[C@@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC[C@]57OC[C@@]8(CCC(C)(C)CC85)[C@H](O)C[C@]76C)C4(C)C)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)O[C@H](CO)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,1237.62117,[M+H]+,20.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](C(=O)O)O[C@@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC[C@]57OC[C@@]8(CCC(C)(C)CC85)[C@H](O)C[C@]76C)C4(C)C)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)O[C@H](CO)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +500587,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](C(=O)O)O[C@@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC[C@]57OC[C@@]8(CCC(C)(C)CC85)[C@H](O)C[C@]76C)C4(C)C)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)O[C@H](CO)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,1237.62117,[M+H]+,60.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](C(=O)O)O[C@@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC[C@]57OC[C@@]8(CCC(C)(C)CC85)[C@H](O)C[C@]76C)C4(C)C)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)O[C@H](CO)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +500588,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](C(=O)O)O[C@@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC[C@]57OC[C@@]8(CCC(C)(C)CC85)[C@H](O)C[C@]76C)C4(C)C)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)O[C@H](CO)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,1237.62117,[M+H]+,15.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](C(=O)O)O[C@@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC[C@]57OC[C@@]8(CCC(C)(C)CC85)[C@H](O)C[C@]76C)C4(C)C)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)O[C@H](CO)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +500589,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](C(=O)O)O[C@@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC[C@]57OC[C@@]8(CCC(C)(C)CC85)[C@H](O)C[C@]76C)C4(C)C)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)O[C@H](CO)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,1237.62117,[M+H]+,20.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](C(=O)O)O[C@@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC[C@]57OC[C@@]8(CCC(C)(C)CC85)[C@H](O)C[C@]76C)C4(C)C)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)O[C@H](CO)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +500590,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](C(=O)O)O[C@@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC[C@]57OC[C@@]8(CCC(C)(C)CC85)[C@H](O)C[C@]76C)C4(C)C)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)O[C@H](CO)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,1237.62117,[M+H]+,60.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](C(=O)O)O[C@@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC[C@]57OC[C@@]8(CCC(C)(C)CC85)[C@H](O)C[C@]76C)C4(C)C)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)O[C@H](CO)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +500591,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](C(=O)O)O[C@@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC[C@]57OC[C@@]8(CCC(C)(C)CC85)[C@H](O)C[C@]76C)C4(C)C)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)O[C@H](CO)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,1237.62117,[M+H]+,15.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](C(=O)O)O[C@@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC[C@]57OC[C@@]8(CCC(C)(C)CC85)[C@H](O)C[C@]76C)C4(C)C)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)O[C@H](CO)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +500592,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](C(=O)O)O[C@@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC[C@]57OC[C@@]8(CCC(C)(C)CC85)[C@H](O)C[C@]76C)C4(C)C)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)O[C@H](CO)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,1237.62117,[M+H]+,20.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](C(=O)O)O[C@@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC[C@]57OC[C@@]8(CCC(C)(C)CC85)[C@H](O)C[C@]76C)C4(C)C)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)O[C@H](CO)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +500593,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](C(=O)O)O[C@@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC[C@]57OC[C@@]8(CCC(C)(C)CC85)[C@H](O)C[C@]76C)C4(C)C)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)O[C@H](CO)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,1254.64772,[M+NH4]+,20.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](C(=O)O)O[C@@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC[C@]57OC[C@@]8(CCC(C)(C)CC85)[C@H](O)C[C@]76C)C4(C)C)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)O[C@H](CO)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +500594,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](C(=O)O)O[C@@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC[C@]57OC[C@@]8(CCC(C)(C)CC85)[C@H](O)C[C@]76C)C4(C)C)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)O[C@H](CO)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,1254.64772,[M+NH4]+,20.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](C(=O)O)O[C@@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC[C@]57OC[C@@]8(CCC(C)(C)CC85)[C@H](O)C[C@]76C)C4(C)C)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)O[C@H](CO)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +500595,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](C(=O)O)O[C@@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC[C@]57OC[C@@]8(CCC(C)(C)CC85)[C@H](O)C[C@]76C)C4(C)C)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)O[C@H](CO)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,1254.64772,[M+NH4]+,60.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](C(=O)O)O[C@@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC[C@]57OC[C@@]8(CCC(C)(C)CC85)[C@H](O)C[C@]76C)C4(C)C)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)O[C@H](CO)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +500596,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](C(=O)O)O[C@@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC[C@]57OC[C@@]8(CCC(C)(C)CC85)[C@H](O)C[C@]76C)C4(C)C)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)O[C@H](CO)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,1254.64772,[M+NH4]+,15.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](C(=O)O)O[C@@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC[C@]57OC[C@@]8(CCC(C)(C)CC85)[C@H](O)C[C@]76C)C4(C)C)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)O[C@H](CO)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +500597,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](C(=O)O)O[C@@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC[C@]57OC[C@@]8(CCC(C)(C)CC85)[C@H](O)C[C@]76C)C4(C)C)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)O[C@H](CO)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,1254.64772,[M+NH4]+,20.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](C(=O)O)O[C@@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC[C@]57OC[C@@]8(CCC(C)(C)CC85)[C@H](O)C[C@]76C)C4(C)C)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)O[C@H](CO)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +500598,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](C(=O)O)O[C@@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC[C@]57OC[C@@]8(CCC(C)(C)CC85)[C@H](O)C[C@]76C)C4(C)C)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)O[C@H](CO)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,1254.64772,[M+NH4]+,60.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](C(=O)O)O[C@@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC[C@]57OC[C@@]8(CCC(C)(C)CC85)[C@H](O)C[C@]76C)C4(C)C)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)O[C@H](CO)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +500599,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](C(=O)O)O[C@@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC[C@]57OC[C@@]8(CCC(C)(C)CC85)[C@H](O)C[C@]76C)C4(C)C)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)O[C@H](CO)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,1254.64772,[M+NH4]+,15.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](C(=O)O)O[C@@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC[C@]57OC[C@@]8(CCC(C)(C)CC85)[C@H](O)C[C@]76C)C4(C)C)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)O[C@H](CO)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +500600,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](C(=O)O)O[C@@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC[C@]57OC[C@@]8(CCC(C)(C)CC85)[C@H](O)C[C@]76C)C4(C)C)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)O[C@H](CO)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,1254.64772,[M+NH4]+,20.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](C(=O)O)O[C@@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC[C@]57OC[C@@]8(CCC(C)(C)CC85)[C@H](O)C[C@]76C)C4(C)C)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)O[C@H](CO)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +500601,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O,1281.6121,[M+FA]-,20.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O +500602,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O,1281.6121,[M+FA]-,60.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O +500603,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O,1281.6121,[M+FA]-,60.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O +500604,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@](C)(CO)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,1281.6121,[M+FA]-,20.0,val,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@](C)(CO)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +500605,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@](C)(CO)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,1281.6121,[M+FA]-,60.0,val,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@](C)(CO)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +500606,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O,1237.62117,[M+H]+,20.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O +500607,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O,1237.62117,[M+H]+,20.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O +500608,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O,1237.62117,[M+H]+,60.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O +500609,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O,1237.62117,[M+H]+,15.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O +500610,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O,1237.62117,[M+H]+,20.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O +500611,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O,1237.62117,[M+H]+,20.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O +500612,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O,1237.62117,[M+H]+,15.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O +500613,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O,1237.62117,[M+H]+,60.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O +500614,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@](C)(CO)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,1237.62117,[M+H]+,20.0,val,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@](C)(CO)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +500615,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@](C)(CO)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,1237.62117,[M+H]+,20.0,val,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@](C)(CO)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +500616,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@](C)(CO)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,1237.62117,[M+H]+,60.0,val,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@](C)(CO)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +500617,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@](C)(CO)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,1237.62117,[M+H]+,15.0,val,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@](C)(CO)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +500618,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@](C)(CO)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,1237.62117,[M+H]+,20.0,val,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@](C)(CO)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +500619,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@](C)(CO)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,1237.62117,[M+H]+,20.0,val,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@](C)(CO)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +500620,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@](C)(CO)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,1237.62117,[M+H]+,15.0,val,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@](C)(CO)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +500621,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@](C)(CO)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,1237.62117,[M+H]+,60.0,val,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@](C)(CO)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O +500622,NC(N)=NOCC[C@H](N)C(=O)O,175.08366,[M-H]-,20.0,val,NC(N)=NOCC[C@H](N)C(=O)O +500623,NC(N)=NOCC[C@H](N)C(=O)O,175.08366,[M-H]-,20.0,val,NC(N)=NOCC[C@H](N)C(=O)O +500624,NC(N)=NOCC[C@H](N)C(=O)O,175.08366,[M-H]-,60.0,val,NC(N)=NOCC[C@H](N)C(=O)O +500625,NC(N)=NOCC[C@H](N)C(=O)O,175.08366,[M-H]-,15.0,val,NC(N)=NOCC[C@H](N)C(=O)O +500626,NC(N)=NOCC[C@H](N)C(=O)O,175.08366,[M-H]-,20.0,val,NC(N)=NOCC[C@H](N)C(=O)O +500627,NC(=NCC[C@H](N)C(=O)O)NO,177.09822,[M+H]+,20.0,val,NC(=NCC[C@H](N)C(=O)O)NO +500628,NC(=NCC[C@H](N)C(=O)O)NO,177.09822,[M+H]+,20.0,val,NC(=NCC[C@H](N)C(=O)O)NO +500629,NC(=NCC[C@H](N)C(=O)O)NO,177.09822,[M+H]+,60.0,val,NC(=NCC[C@H](N)C(=O)O)NO +500630,NC(=NCC[C@H](N)C(=O)O)NO,177.09822,[M+H]+,30.0,val,NC(=NCC[C@H](N)C(=O)O)NO +500631,NC(=NCC[C@H](N)C(=O)O)NO,177.09822,[M+H]+,20.0,val,NC(=NCC[C@H](N)C(=O)O)NO +500632,NC(N)=NOCC[C@H](N)C(=O)O,177.09822,[M+H]+,20.0,val,NC(N)=NOCC[C@H](N)C(=O)O +500633,NC(N)=NOCC[C@H](N)C(=O)O,177.09822,[M+H]+,20.0,val,NC(N)=NOCC[C@H](N)C(=O)O +500634,NC(N)=NOCC[C@H](N)C(=O)O,177.09822,[M+H]+,60.0,val,NC(N)=NOCC[C@H](N)C(=O)O +500635,NC(N)=NOCC[C@H](N)C(=O)O,177.09822,[M+H]+,30.0,val,NC(N)=NOCC[C@H](N)C(=O)O +500636,NC(N)=NOCC[C@H](N)C(=O)O,177.09822,[M+H]+,20.0,val,NC(N)=NOCC[C@H](N)C(=O)O +500637,Cn1nnc(C(=O)O)c1C(F)(F)F,194.01829,[M-H]-,20.0,val,Cn1nnc(C(=O)O)c1C(F)(F)F +500638,Cn1nnc(C(=O)O)c1C(F)(F)F,194.01829,[M-H]-,20.0,val,Cn1nnc(C(=O)O)c1C(F)(F)F +500639,Cn1nnc(C(=O)O)c1C(F)(F)F,194.01829,[M-H]-,60.0,val,Cn1nnc(C(=O)O)c1C(F)(F)F +500640,Cn1nnc(C(=O)O)c1C(F)(F)F,194.01829,[M-H]-,15.0,val,Cn1nnc(C(=O)O)c1C(F)(F)F +500641,Cn1nnc(C(=O)O)c1C(F)(F)F,194.01829,[M-H]-,20.0,val,Cn1nnc(C(=O)O)c1C(F)(F)F +500642,CC(=O)Nc1ncc([N+](=O)[O-])s1,185.99789,[M-H]-,20.0,val,CC(=O)Nc1ncc([N+](=O)[O-])s1 +500643,CC(=O)Nc1ncc([N+](=O)[O-])s1,185.99789,[M-H]-,20.0,val,CC(=O)Nc1ncc([N+](=O)[O-])s1 +500644,CC(=O)Nc1ncc([N+](=O)[O-])s1,185.99789,[M-H]-,60.0,val,CC(=O)Nc1ncc([N+](=O)[O-])s1 +500645,CC(=O)Nc1ncc([N+](=O)[O-])s1,185.99789,[M-H]-,30.0,val,CC(=O)Nc1ncc([N+](=O)[O-])s1 +500646,CC(=O)Nc1ncc([N+](=O)[O-])s1,185.99789,[M-H]-,20.0,val,CC(=O)Nc1ncc([N+](=O)[O-])s1 +500647,CC(=O)Nc1ncc([N+](=O)[O-])s1,185.99789,[M-H]-,60.0,val,CC(=O)Nc1ncc([N+](=O)[O-])s1 +500648,CC(=O)Nc1ncc([N+](=O)[O-])s1,185.99789,[M-H]-,30.0,val,CC(=O)Nc1ncc([N+](=O)[O-])s1 +500649,CC(=O)Nc1ncc([N+](=O)[O-])s1,185.99789,[M-H]-,20.0,val,CC(=O)Nc1ncc([N+](=O)[O-])s1 +500650,Nc1nc(S)c2[nH]cnc2n1,168.03384,[M+H]+,20.0,val,Nc1nc(S)c2[nH]cnc2n1 +500651,Nc1nc(S)c2[nH]cnc2n1,168.03384,[M+H]+,20.0,val,Nc1nc(S)c2[nH]cnc2n1 +500652,Nc1nc(S)c2[nH]cnc2n1,168.03384,[M+H]+,60.0,val,Nc1nc(S)c2[nH]cnc2n1 +500653,Nc1nc(S)c2[nH]cnc2n1,168.03384,[M+H]+,20.0,val,Nc1nc(S)c2[nH]cnc2n1 +500654,Nc1nc(S)c2[nH]cnc2n1,168.03384,[M+H]+,45.0,val,Nc1nc(S)c2[nH]cnc2n1 +500655,Nc1nc(S)c2[nH]cnc2n1,166.01929,[M-H]-,20.0,val,Nc1nc(S)c2[nH]cnc2n1 +500656,Nc1nc(S)c2[nH]cnc2n1,166.01929,[M-H]-,20.0,val,Nc1nc(S)c2[nH]cnc2n1 +500657,Nc1nc(S)c2[nH]cnc2n1,166.01929,[M-H]-,60.0,val,Nc1nc(S)c2[nH]cnc2n1 +500658,Nc1nc(S)c2[nH]cnc2n1,166.01929,[M-H]-,30.0,val,Nc1nc(S)c2[nH]cnc2n1 +500659,Nc1nc(S)c2[nH]cnc2n1,166.01929,[M-H]-,20.0,val,Nc1nc(S)c2[nH]cnc2n1 +500660,Nc1nc(S)c2[nH]cnc2n1,168.03384,[M+H]+,20.0,val,Nc1nc(S)c2[nH]cnc2n1 +500661,Nc1nc(S)c2[nH]cnc2n1,168.03384,[M+H]+,20.0,val,Nc1nc(S)c2[nH]cnc2n1 +500662,Nc1nc(S)c2[nH]cnc2n1,168.03384,[M+H]+,30.0,val,Nc1nc(S)c2[nH]cnc2n1 +500663,Nc1nc(S)c2[nH]cnc2n1,168.03384,[M+H]+,60.0,val,Nc1nc(S)c2[nH]cnc2n1 +500664,Nc1nc(S)c2[nH]cnc2n1,168.03384,[M+H]+,20.0,val,Nc1nc(S)c2[nH]cnc2n1 +500665,Nc1nc(S)c2[nH]cnc2n1,168.03384,[M+H]+,45.0,val,Nc1nc(S)c2[nH]cnc2n1 +500666,Nc1nc(S)c2[nH]cnc2n1,168.03384,[M+H]+,60.0,val,Nc1nc(S)c2[nH]cnc2n1 +500667,Nc1nc(S)c2[nH]cnc2n1,168.03384,[M+H]+,20.0,val,Nc1nc(S)c2[nH]cnc2n1 +500668,CC(=O)N[C@H](CS)C(=O)O,162.02304,[M-H]-,20.0,val,CC(=O)N[C@H](CS)C(=O)O +500669,CC(=O)N[C@H](CS)C(=O)O,162.02304,[M-H]-,15.0,val,CC(=O)N[C@H](CS)C(=O)O +500670,CC(=O)N[C@H](CS)C(=O)O,162.02304,[M-H]-,20.0,val,CC(=O)N[C@H](CS)C(=O)O +500671,C/C=C(\C)C(=O)O[C@@H](C)[C@H]1CC[C@]2(O)C3CCC4C[C@@H](OC5CC(OC)C(OC6CC(OC)C(OC7CC(OC)C(OC8OC(C)C(OC9OC(CO)C(O)C(O)C9O)C(OC)C8O)C(C)O7)C(C)O6)C(C)O5)CC[C@]4(C)C3[C@H](O)[C@@H](O)[C@]12C,1249.65866,[M+FA]-,20.0,val,C/C=C(\C)C(=O)O[C@@H](C)[C@H]1CC[C@]2(O)C3CCC4C[C@@H](OC5CC(OC)C(OC6CC(OC)C(OC7CC(OC)C(OC8OC(C)C(OC9OC(CO)C(O)C(O)C9O)C(OC)C8O)C(C)O7)C(C)O6)C(C)O5)CC[C@]4(C)C3[C@H](O)[C@@H](O)[C@]12C +500672,C/C=C(\C)C(=O)O[C@@H](C)[C@H]1CC[C@]2(O)C3CCC4C[C@@H](OC5CC(OC)C(OC6CC(OC)C(OC7CC(OC)C(OC8OC(C)C(OC9OC(CO)C(O)C(O)C9O)C(OC)C8O)C(C)O7)C(C)O6)C(C)O5)CC[C@]4(C)C3[C@H](O)[C@@H](O)[C@]12C,1249.65866,[M+FA]-,20.0,val,C/C=C(\C)C(=O)O[C@@H](C)[C@H]1CC[C@]2(O)C3CCC4C[C@@H](OC5CC(OC)C(OC6CC(OC)C(OC7CC(OC)C(OC8OC(C)C(OC9OC(CO)C(O)C(O)C9O)C(OC)C8O)C(C)O7)C(C)O6)C(C)O5)CC[C@]4(C)C3[C@H](O)[C@@H](O)[C@]12C +500673,C/C=C(\C)C(=O)O[C@@H](C)[C@H]1CC[C@]2(O)C3CCC4C[C@@H](OC5CC(OC)C(OC6CC(OC)C(OC7CC(OC)C(OC8OC(C)C(OC9OC(CO)C(O)C(O)C9O)C(OC)C8O)C(C)O7)C(C)O6)C(C)O5)CC[C@]4(C)C3[C@H](O)[C@@H](O)[C@]12C,1249.65866,[M+FA]-,20.0,val,C/C=C(\C)C(=O)O[C@@H](C)[C@H]1CC[C@]2(O)C3CCC4C[C@@H](OC5CC(OC)C(OC6CC(OC)C(OC7CC(OC)C(OC8OC(C)C(OC9OC(CO)C(O)C(O)C9O)C(OC)C8O)C(C)O7)C(C)O6)C(C)O5)CC[C@]4(C)C3[C@H](O)[C@@H](O)[C@]12C +500674,C/C=C(\C)C(=O)O[C@@H](C)[C@H]1CC[C@]2(O)C3CCC4C[C@@H](OC5CC(OC)C(OC6CC(OC)C(OC7CC(OC)C(OC8OC(C)C(OC9OC(CO)C(O)C(O)C9O)C(OC)C8O)C(C)O7)C(C)O6)C(C)O5)CC[C@]4(C)C3[C@H](O)[C@@H](O)[C@]12C,1222.69428,[M+NH4]+,20.0,val,C/C=C(\C)C(=O)O[C@@H](C)[C@H]1CC[C@]2(O)C3CCC4C[C@@H](OC5CC(OC)C(OC6CC(OC)C(OC7CC(OC)C(OC8OC(C)C(OC9OC(CO)C(O)C(O)C9O)C(OC)C8O)C(C)O7)C(C)O6)C(C)O5)CC[C@]4(C)C3[C@H](O)[C@@H](O)[C@]12C +500675,C/C=C(\C)C(=O)O[C@@H](C)[C@H]1CC[C@]2(O)C3CCC4C[C@@H](OC5CC(OC)C(OC6CC(OC)C(OC7CC(OC)C(OC8OC(C)C(OC9OC(CO)C(O)C(O)C9O)C(OC)C8O)C(C)O7)C(C)O6)C(C)O5)CC[C@]4(C)C3[C@H](O)[C@@H](O)[C@]12C,1222.69428,[M+NH4]+,20.0,val,C/C=C(\C)C(=O)O[C@@H](C)[C@H]1CC[C@]2(O)C3CCC4C[C@@H](OC5CC(OC)C(OC6CC(OC)C(OC7CC(OC)C(OC8OC(C)C(OC9OC(CO)C(O)C(O)C9O)C(OC)C8O)C(C)O7)C(C)O6)C(C)O5)CC[C@]4(C)C3[C@H](O)[C@@H](O)[C@]12C +500676,C/C=C(\C)C(=O)O[C@@H](C)[C@H]1CC[C@]2(O)C3CCC4C[C@@H](OC5CC(OC)C(OC6CC(OC)C(OC7CC(OC)C(OC8OC(C)C(OC9OC(CO)C(O)C(O)C9O)C(OC)C8O)C(C)O7)C(C)O6)C(C)O5)CC[C@]4(C)C3[C@H](O)[C@@H](O)[C@]12C,1222.69428,[M+NH4]+,60.0,val,C/C=C(\C)C(=O)O[C@@H](C)[C@H]1CC[C@]2(O)C3CCC4C[C@@H](OC5CC(OC)C(OC6CC(OC)C(OC7CC(OC)C(OC8OC(C)C(OC9OC(CO)C(O)C(O)C9O)C(OC)C8O)C(C)O7)C(C)O6)C(C)O5)CC[C@]4(C)C3[C@H](O)[C@@H](O)[C@]12C +500677,C/C=C(\C)C(=O)O[C@@H](C)[C@H]1CC[C@]2(O)C3CCC4C[C@@H](OC5CC(OC)C(OC6CC(OC)C(OC7CC(OC)C(OC8OC(C)C(OC9OC(CO)C(O)C(O)C9O)C(OC)C8O)C(C)O7)C(C)O6)C(C)O5)CC[C@]4(C)C3[C@H](O)[C@@H](O)[C@]12C,1222.69428,[M+NH4]+,15.0,val,C/C=C(\C)C(=O)O[C@@H](C)[C@H]1CC[C@]2(O)C3CCC4C[C@@H](OC5CC(OC)C(OC6CC(OC)C(OC7CC(OC)C(OC8OC(C)C(OC9OC(CO)C(O)C(O)C9O)C(OC)C8O)C(C)O7)C(C)O6)C(C)O5)CC[C@]4(C)C3[C@H](O)[C@@H](O)[C@]12C +500678,C/C=C(\C)C(=O)O[C@@H](C)[C@H]1CC[C@]2(O)C3CCC4C[C@@H](OC5CC(OC)C(OC6CC(OC)C(OC7CC(OC)C(OC8OC(C)C(OC9OC(CO)C(O)C(O)C9O)C(OC)C8O)C(C)O7)C(C)O6)C(C)O5)CC[C@]4(C)C3[C@H](O)[C@@H](O)[C@]12C,1222.69428,[M+NH4]+,20.0,val,C/C=C(\C)C(=O)O[C@@H](C)[C@H]1CC[C@]2(O)C3CCC4C[C@@H](OC5CC(OC)C(OC6CC(OC)C(OC7CC(OC)C(OC8OC(C)C(OC9OC(CO)C(O)C(O)C9O)C(OC)C8O)C(C)O7)C(C)O6)C(C)O5)CC[C@]4(C)C3[C@H](O)[C@@H](O)[C@]12C +500679,C/C=C(\C)C(=O)O[C@@H](C)[C@H]1CC[C@]2(O)C3CCC4C[C@@H](OC5CC(OC)C(OC6CC(OC)C(OC7CC(OC)C(OC8OC(C)C(OC9OC(CO)C(O)C(O)C9O)C(OC)C8O)C(C)O7)C(C)O6)C(C)O5)CC[C@]4(C)C3[C@H](O)[C@@H](O)[C@]12C,1222.69428,[M+NH4]+,60.0,val,C/C=C(\C)C(=O)O[C@@H](C)[C@H]1CC[C@]2(O)C3CCC4C[C@@H](OC5CC(OC)C(OC6CC(OC)C(OC7CC(OC)C(OC8OC(C)C(OC9OC(CO)C(O)C(O)C9O)C(OC)C8O)C(C)O7)C(C)O6)C(C)O5)CC[C@]4(C)C3[C@H](O)[C@@H](O)[C@]12C +500680,C/C=C(\C)C(=O)O[C@@H](C)[C@H]1CC[C@]2(O)C3CCC4C[C@@H](OC5CC(OC)C(OC6CC(OC)C(OC7CC(OC)C(OC8OC(C)C(OC9OC(CO)C(O)C(O)C9O)C(OC)C8O)C(C)O7)C(C)O6)C(C)O5)CC[C@]4(C)C3[C@H](O)[C@@H](O)[C@]12C,1222.69428,[M+NH4]+,15.0,val,C/C=C(\C)C(=O)O[C@@H](C)[C@H]1CC[C@]2(O)C3CCC4C[C@@H](OC5CC(OC)C(OC6CC(OC)C(OC7CC(OC)C(OC8OC(C)C(OC9OC(CO)C(O)C(O)C9O)C(OC)C8O)C(C)O7)C(C)O6)C(C)O5)CC[C@]4(C)C3[C@H](O)[C@@H](O)[C@]12C +500681,C/C=C(\C)C(=O)O[C@@H](C)[C@H]1CC[C@]2(O)C3CCC4C[C@@H](OC5CC(OC)C(OC6CC(OC)C(OC7CC(OC)C(OC8OC(C)C(OC9OC(CO)C(O)C(O)C9O)C(OC)C8O)C(C)O7)C(C)O6)C(C)O5)CC[C@]4(C)C3[C@H](O)[C@@H](O)[C@]12C,1222.69428,[M+NH4]+,20.0,val,C/C=C(\C)C(=O)O[C@@H](C)[C@H]1CC[C@]2(O)C3CCC4C[C@@H](OC5CC(OC)C(OC6CC(OC)C(OC7CC(OC)C(OC8OC(C)C(OC9OC(CO)C(O)C(O)C9O)C(OC)C8O)C(C)O7)C(C)O6)C(C)O5)CC[C@]4(C)C3[C@H](O)[C@@H](O)[C@]12C +500682,C/C=C(\C)C(=O)O[C@@H]1CC2[C@@H](CC=C3C[C@@H](O[C@H]4C[C@H](OC)[C@H](O[C@H]5C[C@H](OC)[C@H](O[C@@H]6O[C@H](C)[C@@H](O[C@H]7C[C@H](OC)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](C)O7)[C@H](OC)[C@H]6O)[C@@H](C)O5)[C@@H](C)O4)CC[C@@]32C)[C@@]2(O)CC[C@H](C(C)=O)[C@@]12C,1229.63244,[M+FA]-,20.0,val,C/C=C(\C)C(=O)O[C@@H]1CC2[C@@H](CC=C3C[C@@H](O[C@H]4C[C@H](OC)[C@H](O[C@H]5C[C@H](OC)[C@H](O[C@@H]6O[C@H](C)[C@@H](O[C@H]7C[C@H](OC)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](C)O7)[C@H](OC)[C@H]6O)[C@@H](C)O5)[C@@H](C)O4)CC[C@@]32C)[C@@]2(O)CC[C@H](C(C)=O)[C@@]12C +500683,C/C=C(\C)C(=O)O[C@@H]1CC2[C@@H](CC=C3C[C@@H](O[C@H]4C[C@H](OC)[C@H](O[C@H]5C[C@H](OC)[C@H](O[C@@H]6O[C@H](C)[C@@H](O[C@H]7C[C@H](OC)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](C)O7)[C@H](OC)[C@H]6O)[C@@H](C)O5)[C@@H](C)O4)CC[C@@]32C)[C@@]2(O)CC[C@H](C(C)=O)[C@@]12C,1229.63244,[M+FA]-,20.0,val,C/C=C(\C)C(=O)O[C@@H]1CC2[C@@H](CC=C3C[C@@H](O[C@H]4C[C@H](OC)[C@H](O[C@H]5C[C@H](OC)[C@H](O[C@@H]6O[C@H](C)[C@@H](O[C@H]7C[C@H](OC)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](C)O7)[C@H](OC)[C@H]6O)[C@@H](C)O5)[C@@H](C)O4)CC[C@@]32C)[C@@]2(O)CC[C@H](C(C)=O)[C@@]12C +500684,C/C=C(\C)C(=O)O[C@@H]1CC2[C@@H](CC=C3C[C@@H](O[C@H]4C[C@H](OC)[C@H](O[C@H]5C[C@H](OC)[C@H](O[C@@H]6O[C@H](C)[C@@H](O[C@H]7C[C@H](OC)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](C)O7)[C@H](OC)[C@H]6O)[C@@H](C)O5)[C@@H](C)O4)CC[C@@]32C)[C@@]2(O)CC[C@H](C(C)=O)[C@@]12C,1229.63244,[M+FA]-,20.0,val,C/C=C(\C)C(=O)O[C@@H]1CC2[C@@H](CC=C3C[C@@H](O[C@H]4C[C@H](OC)[C@H](O[C@H]5C[C@H](OC)[C@H](O[C@@H]6O[C@H](C)[C@@H](O[C@H]7C[C@H](OC)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](C)O7)[C@H](OC)[C@H]6O)[C@@H](C)O5)[C@@H](C)O4)CC[C@@]32C)[C@@]2(O)CC[C@H](C(C)=O)[C@@]12C +500685,C/C=C(\C)C(=O)O[C@@H]1CC2[C@@H](CC=C3C[C@@H](O[C@H]4C[C@H](OC)[C@H](O[C@H]5C[C@H](OC)[C@H](O[C@@H]6O[C@H](C)[C@@H](O[C@H]7C[C@H](OC)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](C)O7)[C@H](OC)[C@H]6O)[C@@H](C)O5)[C@@H](C)O4)CC[C@@]32C)[C@@]2(O)CC[C@H](C(C)=O)[C@@]12C,1202.66806,[M+NH4]+,20.0,val,C/C=C(\C)C(=O)O[C@@H]1CC2[C@@H](CC=C3C[C@@H](O[C@H]4C[C@H](OC)[C@H](O[C@H]5C[C@H](OC)[C@H](O[C@@H]6O[C@H](C)[C@@H](O[C@H]7C[C@H](OC)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](C)O7)[C@H](OC)[C@H]6O)[C@@H](C)O5)[C@@H](C)O4)CC[C@@]32C)[C@@]2(O)CC[C@H](C(C)=O)[C@@]12C +500686,C/C=C(\C)C(=O)O[C@@H]1CC2[C@@H](CC=C3C[C@@H](O[C@H]4C[C@H](OC)[C@H](O[C@H]5C[C@H](OC)[C@H](O[C@@H]6O[C@H](C)[C@@H](O[C@H]7C[C@H](OC)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](C)O7)[C@H](OC)[C@H]6O)[C@@H](C)O5)[C@@H](C)O4)CC[C@@]32C)[C@@]2(O)CC[C@H](C(C)=O)[C@@]12C,1202.66806,[M+NH4]+,20.0,val,C/C=C(\C)C(=O)O[C@@H]1CC2[C@@H](CC=C3C[C@@H](O[C@H]4C[C@H](OC)[C@H](O[C@H]5C[C@H](OC)[C@H](O[C@@H]6O[C@H](C)[C@@H](O[C@H]7C[C@H](OC)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](C)O7)[C@H](OC)[C@H]6O)[C@@H](C)O5)[C@@H](C)O4)CC[C@@]32C)[C@@]2(O)CC[C@H](C(C)=O)[C@@]12C +500687,C/C=C(\C)C(=O)O[C@@H]1CC2[C@@H](CC=C3C[C@@H](O[C@H]4C[C@H](OC)[C@H](O[C@H]5C[C@H](OC)[C@H](O[C@@H]6O[C@H](C)[C@@H](O[C@H]7C[C@H](OC)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](C)O7)[C@H](OC)[C@H]6O)[C@@H](C)O5)[C@@H](C)O4)CC[C@@]32C)[C@@]2(O)CC[C@H](C(C)=O)[C@@]12C,1202.66806,[M+NH4]+,60.0,val,C/C=C(\C)C(=O)O[C@@H]1CC2[C@@H](CC=C3C[C@@H](O[C@H]4C[C@H](OC)[C@H](O[C@H]5C[C@H](OC)[C@H](O[C@@H]6O[C@H](C)[C@@H](O[C@H]7C[C@H](OC)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](C)O7)[C@H](OC)[C@H]6O)[C@@H](C)O5)[C@@H](C)O4)CC[C@@]32C)[C@@]2(O)CC[C@H](C(C)=O)[C@@]12C +500688,C/C=C(\C)C(=O)O[C@@H]1CC2[C@@H](CC=C3C[C@@H](O[C@H]4C[C@H](OC)[C@H](O[C@H]5C[C@H](OC)[C@H](O[C@@H]6O[C@H](C)[C@@H](O[C@H]7C[C@H](OC)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](C)O7)[C@H](OC)[C@H]6O)[C@@H](C)O5)[C@@H](C)O4)CC[C@@]32C)[C@@]2(O)CC[C@H](C(C)=O)[C@@]12C,1202.66806,[M+NH4]+,15.0,val,C/C=C(\C)C(=O)O[C@@H]1CC2[C@@H](CC=C3C[C@@H](O[C@H]4C[C@H](OC)[C@H](O[C@H]5C[C@H](OC)[C@H](O[C@@H]6O[C@H](C)[C@@H](O[C@H]7C[C@H](OC)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](C)O7)[C@H](OC)[C@H]6O)[C@@H](C)O5)[C@@H](C)O4)CC[C@@]32C)[C@@]2(O)CC[C@H](C(C)=O)[C@@]12C +500689,C/C=C(\C)C(=O)O[C@@H]1CC2[C@@H](CC=C3C[C@@H](O[C@H]4C[C@H](OC)[C@H](O[C@H]5C[C@H](OC)[C@H](O[C@@H]6O[C@H](C)[C@@H](O[C@H]7C[C@H](OC)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](C)O7)[C@H](OC)[C@H]6O)[C@@H](C)O5)[C@@H](C)O4)CC[C@@]32C)[C@@]2(O)CC[C@H](C(C)=O)[C@@]12C,1202.66806,[M+NH4]+,20.0,val,C/C=C(\C)C(=O)O[C@@H]1CC2[C@@H](CC=C3C[C@@H](O[C@H]4C[C@H](OC)[C@H](O[C@H]5C[C@H](OC)[C@H](O[C@@H]6O[C@H](C)[C@@H](O[C@H]7C[C@H](OC)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](C)O7)[C@H](OC)[C@H]6O)[C@@H](C)O5)[C@@H](C)O4)CC[C@@]32C)[C@@]2(O)CC[C@H](C(C)=O)[C@@]12C +500690,C/C=C(\C)C(=O)O[C@@H]1CC2[C@@H](CC=C3C[C@@H](O[C@H]4C[C@H](OC)[C@H](O[C@H]5C[C@H](OC)[C@H](O[C@@H]6O[C@H](C)[C@@H](O[C@H]7C[C@H](OC)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](C)O7)[C@H](OC)[C@H]6O)[C@@H](C)O5)[C@@H](C)O4)CC[C@@]32C)[C@@]2(O)CC[C@H](C(C)=O)[C@@]12C,1202.66806,[M+NH4]+,60.0,val,C/C=C(\C)C(=O)O[C@@H]1CC2[C@@H](CC=C3C[C@@H](O[C@H]4C[C@H](OC)[C@H](O[C@H]5C[C@H](OC)[C@H](O[C@@H]6O[C@H](C)[C@@H](O[C@H]7C[C@H](OC)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](C)O7)[C@H](OC)[C@H]6O)[C@@H](C)O5)[C@@H](C)O4)CC[C@@]32C)[C@@]2(O)CC[C@H](C(C)=O)[C@@]12C +500691,C/C=C(\C)C(=O)O[C@@H]1CC2[C@@H](CC=C3C[C@@H](O[C@H]4C[C@H](OC)[C@H](O[C@H]5C[C@H](OC)[C@H](O[C@@H]6O[C@H](C)[C@@H](O[C@H]7C[C@H](OC)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](C)O7)[C@H](OC)[C@H]6O)[C@@H](C)O5)[C@@H](C)O4)CC[C@@]32C)[C@@]2(O)CC[C@H](C(C)=O)[C@@]12C,1202.66806,[M+NH4]+,15.0,val,C/C=C(\C)C(=O)O[C@@H]1CC2[C@@H](CC=C3C[C@@H](O[C@H]4C[C@H](OC)[C@H](O[C@H]5C[C@H](OC)[C@H](O[C@@H]6O[C@H](C)[C@@H](O[C@H]7C[C@H](OC)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](C)O7)[C@H](OC)[C@H]6O)[C@@H](C)O5)[C@@H](C)O4)CC[C@@]32C)[C@@]2(O)CC[C@H](C(C)=O)[C@@]12C +500692,C/C=C(\C)C(=O)O[C@@H]1CC2[C@@H](CC=C3C[C@@H](O[C@H]4C[C@H](OC)[C@H](O[C@H]5C[C@H](OC)[C@H](O[C@@H]6O[C@H](C)[C@@H](O[C@H]7C[C@H](OC)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](C)O7)[C@H](OC)[C@H]6O)[C@@H](C)O5)[C@@H](C)O4)CC[C@@]32C)[C@@]2(O)CC[C@H](C(C)=O)[C@@]12C,1202.66806,[M+NH4]+,20.0,val,C/C=C(\C)C(=O)O[C@@H]1CC2[C@@H](CC=C3C[C@@H](O[C@H]4C[C@H](OC)[C@H](O[C@H]5C[C@H](OC)[C@H](O[C@@H]6O[C@H](C)[C@@H](O[C@H]7C[C@H](OC)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](C)O7)[C@H](OC)[C@H]6O)[C@@H](C)O5)[C@@H](C)O4)CC[C@@]32C)[C@@]2(O)CC[C@H](C(C)=O)[C@@]12C +500693,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)CC[C@H](O[C@@H]7O[C@H](CO[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)C(C)(C)C6CC[C@@]5(C)[C@]3(C)C[C@H]4O)OC[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O,1353.63323,[M+FA]-,20.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)CC[C@H](O[C@@H]7O[C@H](CO[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)C(C)(C)C6CC[C@@]5(C)[C@]3(C)C[C@H]4O)OC[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O +500694,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)CC[C@H](O[C@@H]7O[C@H](CO[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)C(C)(C)C6CC[C@@]5(C)[C@]3(C)C[C@H]4O)OC[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O,1353.63323,[M+FA]-,60.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)CC[C@H](O[C@@H]7O[C@H](CO[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)C(C)(C)C6CC[C@@]5(C)[C@]3(C)C[C@H]4O)OC[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O +500695,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)CC[C@H](O[C@@H]7O[C@H](CO[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)C(C)(C)C6CC[C@@]5(C)[C@]3(C)C[C@H]4O)OC[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O,1353.63323,[M+FA]-,60.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)CC[C@H](O[C@@H]7O[C@H](CO[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)C(C)(C)C6CC[C@@]5(C)[C@]3(C)C[C@H]4O)OC[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O +500696,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)CC[C@H](O[C@@H]7O[C@H](CO[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)C(C)(C)C6CC[C@@]5(C)[C@]3(C)C[C@H]4O)OC[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O,1309.6423,[M+H]+,20.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)CC[C@H](O[C@@H]7O[C@H](CO[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)C(C)(C)C6CC[C@@]5(C)[C@]3(C)C[C@H]4O)OC[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O +500697,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)CC[C@H](O[C@@H]7O[C@H](CO[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)C(C)(C)C6CC[C@@]5(C)[C@]3(C)C[C@H]4O)OC[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O,1309.6423,[M+H]+,20.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)CC[C@H](O[C@@H]7O[C@H](CO[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)C(C)(C)C6CC[C@@]5(C)[C@]3(C)C[C@H]4O)OC[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O +500698,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)CC[C@H](O[C@@H]7O[C@H](CO[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)C(C)(C)C6CC[C@@]5(C)[C@]3(C)C[C@H]4O)OC[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O,1326.66885,[M+NH4]+,20.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)CC[C@H](O[C@@H]7O[C@H](CO[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)C(C)(C)C6CC[C@@]5(C)[C@]3(C)C[C@H]4O)OC[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O +500699,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)CC[C@H](O[C@@H]7O[C@H](CO[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)C(C)(C)C6CC[C@@]5(C)[C@]3(C)C[C@H]4O)OC[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O,1326.66885,[M+NH4]+,20.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)CC[C@H](O[C@@H]7O[C@H](CO[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)C(C)(C)C6CC[C@@]5(C)[C@]3(C)C[C@H]4O)OC[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O +500700,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)CC[C@H](O[C@@H]7O[C@H](CO[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)C(C)(C)C6CC[C@@]5(C)[C@]3(C)C[C@H]4O)OC[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O,1326.66885,[M+NH4]+,60.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)CC[C@H](O[C@@H]7O[C@H](CO[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)C(C)(C)C6CC[C@@]5(C)[C@]3(C)C[C@H]4O)OC[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O +500701,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)CC[C@H](O[C@@H]7O[C@H](CO[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)C(C)(C)C6CC[C@@]5(C)[C@]3(C)C[C@H]4O)OC[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O,1326.66885,[M+NH4]+,15.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)CC[C@H](O[C@@H]7O[C@H](CO[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)C(C)(C)C6CC[C@@]5(C)[C@]3(C)C[C@H]4O)OC[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O +500702,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)CC[C@H](O[C@@H]7O[C@H](CO[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)C(C)(C)C6CC[C@@]5(C)[C@]3(C)C[C@H]4O)OC[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O,1326.66885,[M+NH4]+,20.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)CC[C@H](O[C@@H]7O[C@H](CO[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)C(C)(C)C6CC[C@@]5(C)[C@]3(C)C[C@H]4O)OC[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O +500703,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)CC[C@H](O[C@@H]7O[C@H](CO[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)C(C)(C)C6CC[C@@]5(C)[C@]3(C)C[C@H]4O)OC[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O,1326.66885,[M+NH4]+,60.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)CC[C@H](O[C@@H]7O[C@H](CO[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)C(C)(C)C6CC[C@@]5(C)[C@]3(C)C[C@H]4O)OC[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O +500704,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)CC[C@H](O[C@@H]7O[C@H](CO[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)C(C)(C)C6CC[C@@]5(C)[C@]3(C)C[C@H]4O)OC[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O,1326.66885,[M+NH4]+,15.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)CC[C@H](O[C@@H]7O[C@H](CO[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)C(C)(C)C6CC[C@@]5(C)[C@]3(C)C[C@H]4O)OC[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O +500705,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)CC[C@H](O[C@@H]7O[C@H](CO[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)C(C)(C)C6CC[C@@]5(C)[C@]3(C)C[C@H]4O)OC[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O,1326.66885,[M+NH4]+,20.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)CC[C@H](O[C@@H]7O[C@H](CO[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)C(C)(C)C6CC[C@@]5(C)[C@]3(C)C[C@H]4O)OC[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O +500706,CC1OC2OC3C(OCC(O)C3O)OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CC(O)C(OC7OC(CO)C(O)C(O)C7OC7OCC(OC(=O)CC(C)(O)CC(=O)OC1C(OC1OCC(O)C(O)C1O)C2O)C(O)C7O)C(C)(CO)C6CCC5(C)C3(C)CC4,1319.62665,[M+H]+,20.0,val,CC1OC2OC3C(OCC(O)C3O)OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CC(O)C(OC7OC(CO)C(O)C(O)C7OC7OCC(OC(=O)CC(C)(O)CC(=O)OC1C(OC1OCC(O)C(O)C1O)C2O)C(O)C7O)C(C)(CO)C6CCC5(C)C3(C)CC4 +500707,CC1OC2OC3C(OCC(O)C3O)OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CC(O)C(OC7OC(CO)C(O)C(O)C7OC7OCC(OC(=O)CC(C)(O)CC(=O)OC1C(OC1OCC(O)C(O)C1O)C2O)C(O)C7O)C(C)(CO)C6CCC5(C)C3(C)CC4,1319.62665,[M+H]+,20.0,val,CC1OC2OC3C(OCC(O)C3O)OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CC(O)C(OC7OC(CO)C(O)C(O)C7OC7OCC(OC(=O)CC(C)(O)CC(=O)OC1C(OC1OCC(O)C(O)C1O)C2O)C(O)C7O)C(C)(CO)C6CCC5(C)C3(C)CC4 +500708,CC1OC2OC3C(OCC(O)C3O)OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CC(O)C(OC7OC(CO)C(O)C(O)C7OC7OCC(OC(=O)CC(C)(O)CC(=O)OC1C(OC1OCC(O)C(O)C1O)C2O)C(O)C7O)C(C)(CO)C6CCC5(C)C3(C)CC4,1319.62665,[M+H]+,60.0,val,CC1OC2OC3C(OCC(O)C3O)OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CC(O)C(OC7OC(CO)C(O)C(O)C7OC7OCC(OC(=O)CC(C)(O)CC(=O)OC1C(OC1OCC(O)C(O)C1O)C2O)C(O)C7O)C(C)(CO)C6CCC5(C)C3(C)CC4 +500709,CC1OC2OC3C(OCC(O)C3O)OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CC(O)C(OC7OC(CO)C(O)C(O)C7OC7OCC(OC(=O)CC(C)(O)CC(=O)OC1C(OC1OCC(O)C(O)C1O)C2O)C(O)C7O)C(C)(CO)C6CCC5(C)C3(C)CC4,1319.62665,[M+H]+,15.0,val,CC1OC2OC3C(OCC(O)C3O)OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CC(O)C(OC7OC(CO)C(O)C(O)C7OC7OCC(OC(=O)CC(C)(O)CC(=O)OC1C(OC1OCC(O)C(O)C1O)C2O)C(O)C7O)C(C)(CO)C6CCC5(C)C3(C)CC4 +500710,CC1OC2OC3C(OCC(O)C3O)OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CC(O)C(OC7OC(CO)C(O)C(O)C7OC7OCC(OC(=O)CC(C)(O)CC(=O)OC1C(OC1OCC(O)C(O)C1O)C2O)C(O)C7O)C(C)(CO)C6CCC5(C)C3(C)CC4,1319.62665,[M+H]+,20.0,val,CC1OC2OC3C(OCC(O)C3O)OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CC(O)C(OC7OC(CO)C(O)C(O)C7OC7OCC(OC(=O)CC(C)(O)CC(=O)OC1C(OC1OCC(O)C(O)C1O)C2O)C(O)C7O)C(C)(CO)C6CCC5(C)C3(C)CC4 +500711,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@@]34C=C[C@]5(C)C(=CC[C@@H]6[C@@]7(C)C[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O[C@@H]8OC[C@H](OC(=O)C[C@@](C)(O)CC(=O)O)[C@H](O)[C@H]8O)C(C)(C)C7CC[C@]65C)[C@H]3CC(C)(C)CC4)OC[C@H](O)[C@@H]2O[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,1363.61758,[M+FA]-,20.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@@]34C=C[C@]5(C)C(=CC[C@@H]6[C@@]7(C)C[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O[C@@H]8OC[C@H](OC(=O)C[C@@](C)(O)CC(=O)O)[C@H](O)[C@H]8O)C(C)(C)C7CC[C@]65C)[C@H]3CC(C)(C)CC4)OC[C@H](O)[C@@H]2O[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O +500712,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@@]34C=C[C@]5(C)C(=CC[C@@H]6[C@@]7(C)C[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O[C@@H]8OC[C@H](OC(=O)C[C@@](C)(O)CC(=O)O)[C@H](O)[C@H]8O)C(C)(C)C7CC[C@]65C)[C@H]3CC(C)(C)CC4)OC[C@H](O)[C@@H]2O[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,1363.61758,[M+FA]-,60.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@@]34C=C[C@]5(C)C(=CC[C@@H]6[C@@]7(C)C[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O[C@@H]8OC[C@H](OC(=O)C[C@@](C)(O)CC(=O)O)[C@H](O)[C@H]8O)C(C)(C)C7CC[C@]65C)[C@H]3CC(C)(C)CC4)OC[C@H](O)[C@@H]2O[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O +500713,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@@]34C=C[C@]5(C)C(=CC[C@@H]6[C@@]7(C)C[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O[C@@H]8OC[C@H](OC(=O)C[C@@](C)(O)CC(=O)O)[C@H](O)[C@H]8O)C(C)(C)C7CC[C@]65C)[C@H]3CC(C)(C)CC4)OC[C@H](O)[C@@H]2O[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,1363.61758,[M+FA]-,60.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@@]34C=C[C@]5(C)C(=CC[C@@H]6[C@@]7(C)C[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O[C@@H]8OC[C@H](OC(=O)C[C@@](C)(O)CC(=O)O)[C@H](O)[C@H]8O)C(C)(C)C7CC[C@]65C)[C@H]3CC(C)(C)CC4)OC[C@H](O)[C@@H]2O[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O +500714,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@@]34C=C[C@]5(C)C(=CC[C@@H]6[C@@]7(C)C[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O[C@@H]8OC[C@H](OC(=O)C[C@@](C)(O)CC(=O)O)[C@H](O)[C@H]8O)C(C)(C)C7CC[C@]65C)[C@H]3CC(C)(C)CC4)OC[C@H](O)[C@@H]2O[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,1319.62665,[M+H]+,20.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@@]34C=C[C@]5(C)C(=CC[C@@H]6[C@@]7(C)C[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O[C@@H]8OC[C@H](OC(=O)C[C@@](C)(O)CC(=O)O)[C@H](O)[C@H]8O)C(C)(C)C7CC[C@]65C)[C@H]3CC(C)(C)CC4)OC[C@H](O)[C@@H]2O[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O +500715,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@@]34C=C[C@]5(C)C(=CC[C@@H]6[C@@]7(C)C[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O[C@@H]8OC[C@H](OC(=O)C[C@@](C)(O)CC(=O)O)[C@H](O)[C@H]8O)C(C)(C)C7CC[C@]65C)[C@H]3CC(C)(C)CC4)OC[C@H](O)[C@@H]2O[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,1319.62665,[M+H]+,20.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@@]34C=C[C@]5(C)C(=CC[C@@H]6[C@@]7(C)C[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O[C@@H]8OC[C@H](OC(=O)C[C@@](C)(O)CC(=O)O)[C@H](O)[C@H]8O)C(C)(C)C7CC[C@]65C)[C@H]3CC(C)(C)CC4)OC[C@H](O)[C@@H]2O[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O +500716,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@@]34C=C[C@]5(C)C(=CC[C@@H]6[C@@]7(C)C[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O[C@@H]8OC[C@H](OC(=O)C[C@@](C)(O)CC(=O)O)[C@H](O)[C@H]8O)C(C)(C)C7CC[C@]65C)[C@H]3CC(C)(C)CC4)OC[C@H](O)[C@@H]2O[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,1319.62665,[M+H]+,60.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@@]34C=C[C@]5(C)C(=CC[C@@H]6[C@@]7(C)C[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O[C@@H]8OC[C@H](OC(=O)C[C@@](C)(O)CC(=O)O)[C@H](O)[C@H]8O)C(C)(C)C7CC[C@]65C)[C@H]3CC(C)(C)CC4)OC[C@H](O)[C@@H]2O[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O +500717,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@@]34C=C[C@]5(C)C(=CC[C@@H]6[C@@]7(C)C[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O[C@@H]8OC[C@H](OC(=O)C[C@@](C)(O)CC(=O)O)[C@H](O)[C@H]8O)C(C)(C)C7CC[C@]65C)[C@H]3CC(C)(C)CC4)OC[C@H](O)[C@@H]2O[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,1319.62665,[M+H]+,15.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@@]34C=C[C@]5(C)C(=CC[C@@H]6[C@@]7(C)C[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O[C@@H]8OC[C@H](OC(=O)C[C@@](C)(O)CC(=O)O)[C@H](O)[C@H]8O)C(C)(C)C7CC[C@]65C)[C@H]3CC(C)(C)CC4)OC[C@H](O)[C@@H]2O[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O +500718,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@@]34C=C[C@]5(C)C(=CC[C@@H]6[C@@]7(C)C[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O[C@@H]8OC[C@H](OC(=O)C[C@@](C)(O)CC(=O)O)[C@H](O)[C@H]8O)C(C)(C)C7CC[C@]65C)[C@H]3CC(C)(C)CC4)OC[C@H](O)[C@@H]2O[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,1319.62665,[M+H]+,20.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@@]34C=C[C@]5(C)C(=CC[C@@H]6[C@@]7(C)C[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O[C@@H]8OC[C@H](OC(=O)C[C@@](C)(O)CC(=O)O)[C@H](O)[C@H]8O)C(C)(C)C7CC[C@]65C)[C@H]3CC(C)(C)CC4)OC[C@H](O)[C@@H]2O[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O +500719,C=C(C)[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12,1427.67001,[M+FA]-,20.0,val,C=C(C)[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12 +500720,C=C(C)[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12,1427.67001,[M+FA]-,60.0,val,C=C(C)[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12 +500721,C=C(C)[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12,1427.67001,[M+FA]-,60.0,val,C=C(C)[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12 +500722,C=C(C)[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12,1383.67908,[M+H]+,20.0,val,C=C(C)[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12 +500723,C=C(C)[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12,1383.67908,[M+H]+,20.0,val,C=C(C)[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12 +500724,C=C(C)[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12,1383.67908,[M+H]+,60.0,val,C=C(C)[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12 +500725,C=C(C)[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12,1383.67908,[M+H]+,15.0,val,C=C(C)[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12 +500726,C=C(C)[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12,1383.67908,[M+H]+,20.0,val,C=C(C)[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12 +500727,C=C(C)[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12,1383.67908,[M+H]+,15.0,val,C=C(C)[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12 +500728,C=C(C)[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12,1383.67908,[M+H]+,20.0,val,C=C(C)[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12 +500729,C=C(C)[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12,1383.67908,[M+H]+,60.0,val,C=C(C)[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12 +500730,C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)CSSC[C@@H](C(=O)N[C@H](CO)[C@@H](C)O)NC1=O,1419.60827,[M-H]-,20.0,val,C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)CSSC[C@@H](C(=O)N[C@H](CO)[C@@H](C)O)NC1=O +500731,C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)CSSC[C@@H](C(=O)N[C@H](CO)[C@@H](C)O)NC1=O,1419.60827,[M-H]-,30.0,val,C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)CSSC[C@@H](C(=O)N[C@H](CO)[C@@H](C)O)NC1=O +500732,C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)CSSC[C@@H](C(=O)N[C@H](CO)[C@@H](C)O)NC1=O,1419.60827,[M-H]-,20.0,val,C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)CSSC[C@@H](C(=O)N[C@H](CO)[C@@H](C)O)NC1=O +500733,COC1CC(O[C@H]2CC[C@@]3(C)C(CCC4C3[C@H](OC(C)=O)[C@@H](OC(=O)/C=C/c3ccccc3)[C@]3(C)C(C(C)=O)CC[C@]43O)C2)OC(C)C1OC1CC(OC)C(OC2CC(OC)C(OC3OC(C)C(OC4OC(CO)C(O)C(O)C4O)C(OC)C3O)C(C)O2)C(C)O1,1337.65357,[M+FA]-,20.0,val,COC1CC(O[C@H]2CC[C@@]3(C)C(CCC4C3[C@H](OC(C)=O)[C@@H](OC(=O)/C=C/c3ccccc3)[C@]3(C)C(C(C)=O)CC[C@]43O)C2)OC(C)C1OC1CC(OC)C(OC2CC(OC)C(OC3OC(C)C(OC4OC(CO)C(O)C(O)C4O)C(OC)C3O)C(C)O2)C(C)O1 +500734,COC1CC(O[C@H]2CC[C@@]3(C)C(CCC4C3[C@H](OC(C)=O)[C@@H](OC(=O)/C=C/c3ccccc3)[C@]3(C)C(C(C)=O)CC[C@]43O)C2)OC(C)C1OC1CC(OC)C(OC2CC(OC)C(OC3OC(C)C(OC4OC(CO)C(O)C(O)C4O)C(OC)C3O)C(C)O2)C(C)O1,1310.68919,[M+NH4]+,20.0,val,COC1CC(O[C@H]2CC[C@@]3(C)C(CCC4C3[C@H](OC(C)=O)[C@@H](OC(=O)/C=C/c3ccccc3)[C@]3(C)C(C(C)=O)CC[C@]43O)C2)OC(C)C1OC1CC(OC)C(OC2CC(OC)C(OC3OC(C)C(OC4OC(CO)C(O)C(O)C4O)C(OC)C3O)C(C)O2)C(C)O1 +500735,COC1CC(O[C@H]2CC[C@@]3(C)C(CCC4C3[C@H](OC(C)=O)[C@@H](OC(=O)/C=C/c3ccccc3)[C@]3(C)C(C(C)=O)CC[C@]43O)C2)OC(C)C1OC1CC(OC)C(OC2CC(OC)C(OC3OC(C)C(OC4OC(CO)C(O)C(O)C4O)C(OC)C3O)C(C)O2)C(C)O1,1310.68919,[M+NH4]+,20.0,val,COC1CC(O[C@H]2CC[C@@]3(C)C(CCC4C3[C@H](OC(C)=O)[C@@H](OC(=O)/C=C/c3ccccc3)[C@]3(C)C(C(C)=O)CC[C@]43O)C2)OC(C)C1OC1CC(OC)C(OC2CC(OC)C(OC3OC(C)C(OC4OC(CO)C(O)C(O)C4O)C(OC)C3O)C(C)O2)C(C)O1 +500736,COC1CC(O[C@H]2CC[C@@]3(C)C(CCC4C3[C@H](OC(C)=O)[C@@H](OC(=O)/C=C/c3ccccc3)[C@]3(C)C(C(C)=O)CC[C@]43O)C2)OC(C)C1OC1CC(OC)C(OC2CC(OC)C(OC3OC(C)C(OC4OC(CO)C(O)C(O)C4O)C(OC)C3O)C(C)O2)C(C)O1,1310.68919,[M+NH4]+,60.0,val,COC1CC(O[C@H]2CC[C@@]3(C)C(CCC4C3[C@H](OC(C)=O)[C@@H](OC(=O)/C=C/c3ccccc3)[C@]3(C)C(C(C)=O)CC[C@]43O)C2)OC(C)C1OC1CC(OC)C(OC2CC(OC)C(OC3OC(C)C(OC4OC(CO)C(O)C(O)C4O)C(OC)C3O)C(C)O2)C(C)O1 +500737,COC1CC(O[C@H]2CC[C@@]3(C)C(CCC4C3[C@H](OC(C)=O)[C@@H](OC(=O)/C=C/c3ccccc3)[C@]3(C)C(C(C)=O)CC[C@]43O)C2)OC(C)C1OC1CC(OC)C(OC2CC(OC)C(OC3OC(C)C(OC4OC(CO)C(O)C(O)C4O)C(OC)C3O)C(C)O2)C(C)O1,1310.68919,[M+NH4]+,15.0,val,COC1CC(O[C@H]2CC[C@@]3(C)C(CCC4C3[C@H](OC(C)=O)[C@@H](OC(=O)/C=C/c3ccccc3)[C@]3(C)C(C(C)=O)CC[C@]43O)C2)OC(C)C1OC1CC(OC)C(OC2CC(OC)C(OC3OC(C)C(OC4OC(CO)C(O)C(O)C4O)C(OC)C3O)C(C)O2)C(C)O1 +500738,COC1CC(O[C@H]2CC[C@@]3(C)C(CCC4C3[C@H](OC(C)=O)[C@@H](OC(=O)/C=C/c3ccccc3)[C@]3(C)C(C(C)=O)CC[C@]43O)C2)OC(C)C1OC1CC(OC)C(OC2CC(OC)C(OC3OC(C)C(OC4OC(CO)C(O)C(O)C4O)C(OC)C3O)C(C)O2)C(C)O1,1310.68919,[M+NH4]+,20.0,val,COC1CC(O[C@H]2CC[C@@]3(C)C(CCC4C3[C@H](OC(C)=O)[C@@H](OC(=O)/C=C/c3ccccc3)[C@]3(C)C(C(C)=O)CC[C@]43O)C2)OC(C)C1OC1CC(OC)C(OC2CC(OC)C(OC3OC(C)C(OC4OC(CO)C(O)C(O)C4O)C(OC)C3O)C(C)O2)C(C)O1 +500739,COC1CC(O[C@H]2CC[C@@]3(C)C(CCC4C3[C@H](OC(C)=O)[C@@H](OC(=O)/C=C/c3ccccc3)[C@]3(C)C(C(C)=O)CC[C@]43O)C2)OC(C)C1OC1CC(OC)C(OC2CC(OC)C(OC3OC(C)C(OC4OC(CO)C(O)C(O)C4O)C(OC)C3O)C(C)O2)C(C)O1,1310.68919,[M+NH4]+,60.0,val,COC1CC(O[C@H]2CC[C@@]3(C)C(CCC4C3[C@H](OC(C)=O)[C@@H](OC(=O)/C=C/c3ccccc3)[C@]3(C)C(C(C)=O)CC[C@]43O)C2)OC(C)C1OC1CC(OC)C(OC2CC(OC)C(OC3OC(C)C(OC4OC(CO)C(O)C(O)C4O)C(OC)C3O)C(C)O2)C(C)O1 +500740,COC1CC(O[C@H]2CC[C@@]3(C)C(CCC4C3[C@H](OC(C)=O)[C@@H](OC(=O)/C=C/c3ccccc3)[C@]3(C)C(C(C)=O)CC[C@]43O)C2)OC(C)C1OC1CC(OC)C(OC2CC(OC)C(OC3OC(C)C(OC4OC(CO)C(O)C(O)C4O)C(OC)C3O)C(C)O2)C(C)O1,1310.68919,[M+NH4]+,15.0,val,COC1CC(O[C@H]2CC[C@@]3(C)C(CCC4C3[C@H](OC(C)=O)[C@@H](OC(=O)/C=C/c3ccccc3)[C@]3(C)C(C(C)=O)CC[C@]43O)C2)OC(C)C1OC1CC(OC)C(OC2CC(OC)C(OC3OC(C)C(OC4OC(CO)C(O)C(O)C4O)C(OC)C3O)C(C)O2)C(C)O1 +500741,COC1CC(O[C@H]2CC[C@@]3(C)C(CCC4C3[C@H](OC(C)=O)[C@@H](OC(=O)/C=C/c3ccccc3)[C@]3(C)C(C(C)=O)CC[C@]43O)C2)OC(C)C1OC1CC(OC)C(OC2CC(OC)C(OC3OC(C)C(OC4OC(CO)C(O)C(O)C4O)C(OC)C3O)C(C)O2)C(C)O1,1310.68919,[M+NH4]+,20.0,val,COC1CC(O[C@H]2CC[C@@]3(C)C(CCC4C3[C@H](OC(C)=O)[C@@H](OC(=O)/C=C/c3ccccc3)[C@]3(C)C(C(C)=O)CC[C@]43O)C2)OC(C)C1OC1CC(OC)C(OC2CC(OC)C(OC3OC(C)C(OC4OC(CO)C(O)C(O)C4O)C(OC)C3O)C(C)O2)C(C)O1 +500742,CC(=O)O[C@@H]1[C@H](O[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@H](OC(=O)[C@]23CCC(C)(C)C[C@H]2C2=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@@](C)(C=O)C5CC[C@@]4(C)[C@]2(C)CC3)O[C@@H]1C,1424.66924,[M+NH4]+,20.0,val,CC(=O)O[C@@H]1[C@H](O[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@H](OC(=O)[C@]23CCC(C)(C)C[C@H]2C2=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@@](C)(C=O)C5CC[C@@]4(C)[C@]2(C)CC3)O[C@@H]1C +500743,CC(=O)O[C@@H]1[C@H](O[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@H](OC(=O)[C@]23CCC(C)(C)C[C@H]2C2=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@@](C)(C=O)C5CC[C@@]4(C)[C@]2(C)CC3)O[C@@H]1C,1424.66924,[M+NH4]+,20.0,val,CC(=O)O[C@@H]1[C@H](O[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@H](OC(=O)[C@]23CCC(C)(C)C[C@H]2C2=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@@](C)(C=O)C5CC[C@@]4(C)[C@]2(C)CC3)O[C@@H]1C +500744,CC(=O)O[C@@H]1[C@H](O[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@H](OC(=O)[C@]23CCC(C)(C)C[C@H]2C2=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@@](C)(C=O)C5CC[C@@]4(C)[C@]2(C)CC3)O[C@@H]1C,1424.66924,[M+NH4]+,60.0,val,CC(=O)O[C@@H]1[C@H](O[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@H](OC(=O)[C@]23CCC(C)(C)C[C@H]2C2=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@@](C)(C=O)C5CC[C@@]4(C)[C@]2(C)CC3)O[C@@H]1C +500745,CC(=O)O[C@@H]1[C@H](O[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@H](OC(=O)[C@]23CCC(C)(C)C[C@H]2C2=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@@](C)(C=O)C5CC[C@@]4(C)[C@]2(C)CC3)O[C@@H]1C,1424.66924,[M+NH4]+,15.0,val,CC(=O)O[C@@H]1[C@H](O[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@H](OC(=O)[C@]23CCC(C)(C)C[C@H]2C2=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@@](C)(C=O)C5CC[C@@]4(C)[C@]2(C)CC3)O[C@@H]1C +500746,CC(=O)O[C@@H]1[C@H](O[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@H](OC(=O)[C@]23CCC(C)(C)C[C@H]2C2=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@@](C)(C=O)C5CC[C@@]4(C)[C@]2(C)CC3)O[C@@H]1C,1424.66924,[M+NH4]+,20.0,val,CC(=O)O[C@@H]1[C@H](O[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@H](OC(=O)[C@]23CCC(C)(C)C[C@H]2C2=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@@](C)(C=O)C5CC[C@@]4(C)[C@]2(C)CC3)O[C@@H]1C +500747,CC(=O)O[C@@H]1[C@H](O[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@H](OC(=O)[C@]23CCC(C)(C)C[C@H]2C2=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@@](C)(C=O)C5CC[C@@]4(C)[C@]2(C)CC3)O[C@@H]1C,1424.66924,[M+NH4]+,60.0,val,CC(=O)O[C@@H]1[C@H](O[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@H](OC(=O)[C@]23CCC(C)(C)C[C@H]2C2=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@@](C)(C=O)C5CC[C@@]4(C)[C@]2(C)CC3)O[C@@H]1C +500748,CC(=O)O[C@@H]1[C@H](O[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@H](OC(=O)[C@]23CCC(C)(C)C[C@H]2C2=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@@](C)(C=O)C5CC[C@@]4(C)[C@]2(C)CC3)O[C@@H]1C,1424.66924,[M+NH4]+,15.0,val,CC(=O)O[C@@H]1[C@H](O[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@H](OC(=O)[C@]23CCC(C)(C)C[C@H]2C2=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@@](C)(C=O)C5CC[C@@]4(C)[C@]2(C)CC3)O[C@@H]1C +500749,CC(=O)O[C@@H]1[C@H](O[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@H](OC(=O)[C@]23CCC(C)(C)C[C@H]2C2=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@@](C)(C=O)C5CC[C@@]4(C)[C@]2(C)CC3)O[C@@H]1C,1424.66924,[M+NH4]+,20.0,val,CC(=O)O[C@@H]1[C@H](O[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@H](OC(=O)[C@]23CCC(C)(C)C[C@H]2C2=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@@](C)(C=O)C5CC[C@@]4(C)[C@]2(C)CC3)O[C@@H]1C +500750,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)C(CO)(CO)[C@@H]6CC[C@@]5(C)[C@]3(C)C[C@H]4O)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H]1O,1593.68136,[M+FA]-,20.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)C(CO)(CO)[C@@H]6CC[C@@]5(C)[C@]3(C)C[C@H]4O)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H]1O +500751,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)C(CO)(CO)[C@@H]6CC[C@@]5(C)[C@]3(C)C[C@H]4O)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H]1O,1593.68136,[M+FA]-,60.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)C(CO)(CO)[C@@H]6CC[C@@]5(C)[C@]3(C)C[C@H]4O)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H]1O +500752,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)C(CO)(CO)[C@@H]6CC[C@@]5(C)[C@]3(C)C[C@H]4O)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H]1O,1593.68136,[M+FA]-,60.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)C(CO)(CO)[C@@H]6CC[C@@]5(C)[C@]3(C)C[C@H]4O)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H]1O +500753,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)C(CO)(CO)[C@@H]6CC[C@@]5(C)[C@]3(C)C[C@H]4O)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H]1O,1549.69043,[M+H]+,20.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)C(CO)(CO)[C@@H]6CC[C@@]5(C)[C@]3(C)C[C@H]4O)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H]1O +500754,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)C(CO)(CO)[C@@H]6CC[C@@]5(C)[C@]3(C)C[C@H]4O)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H]1O,1549.69043,[M+H]+,20.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)C(CO)(CO)[C@@H]6CC[C@@]5(C)[C@]3(C)C[C@H]4O)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H]1O +500755,CN1C[C@H](F)C[C@H]1C(=O)O,192.06776,[M+FA]-,20.0,val,CN1C[C@H](F)C[C@H]1C(=O)O +500756,CN1C[C@H](F)C[C@H]1C(=O)O,192.06776,[M+FA]-,20.0,val,CN1C[C@H](F)C[C@H]1C(=O)O +500757,CN1C[C@H](F)C[C@H]1C(=O)O,192.06776,[M+FA]-,60.0,val,CN1C[C@H](F)C[C@H]1C(=O)O +500758,CN1C[C@H](F)C[C@H]1C(=O)O,192.06776,[M+FA]-,15.0,val,CN1C[C@H](F)C[C@H]1C(=O)O +500759,CN1C[C@H](F)C[C@H]1C(=O)O,192.06776,[M+FA]-,20.0,val,CN1C[C@H](F)C[C@H]1C(=O)O +500760,CN1C[C@H](F)C[C@H]1C(=O)O,148.07683,[M+H]+,20.0,val,CN1C[C@H](F)C[C@H]1C(=O)O +500761,CN1C[C@H](F)C[C@H]1C(=O)O,148.07683,[M+H]+,20.0,val,CN1C[C@H](F)C[C@H]1C(=O)O +500762,CN1C[C@H](F)C[C@H]1C(=O)O,148.07683,[M+H]+,60.0,val,CN1C[C@H](F)C[C@H]1C(=O)O +500763,CN1C[C@H](F)C[C@H]1C(=O)O,148.07683,[M+H]+,30.0,val,CN1C[C@H](F)C[C@H]1C(=O)O +500764,CN1C[C@H](F)C[C@H]1C(=O)O,148.07683,[M+H]+,20.0,val,CN1C[C@H](F)C[C@H]1C(=O)O +500765,CN1C[C@H](F)C[C@H]1C(=O)O,148.07683,[M+H]+,60.0,val,CN1C[C@H](F)C[C@H]1C(=O)O +500766,CN1C[C@H](F)C[C@H]1C(=O)O,148.07683,[M+H]+,30.0,val,CN1C[C@H](F)C[C@H]1C(=O)O +500767,CN1C[C@H](F)C[C@H]1C(=O)O,148.07683,[M+H]+,20.0,val,CN1C[C@H](F)C[C@H]1C(=O)O +500768,O=C(O)C1CCS(=O)(=O)CC1,177.0227,[M-H]-,20.0,val,O=C(O)C1CCS(=O)(=O)CC1 +500769,O=C(O)C1CCS(=O)(=O)CC1,177.0227,[M-H]-,20.0,val,O=C(O)C1CCS(=O)(=O)CC1 +500770,O=C(O)C1CCS(=O)(=O)CC1,177.0227,[M-H]-,60.0,val,O=C(O)C1CCS(=O)(=O)CC1 +500771,O=C(O)C1CCS(=O)(=O)CC1,177.0227,[M-H]-,30.0,val,O=C(O)C1CCS(=O)(=O)CC1 +500772,O=C(O)C1CCS(=O)(=O)CC1,177.0227,[M-H]-,20.0,val,O=C(O)C1CCS(=O)(=O)CC1 +500773,O=C(O)C1CCS(=O)(=O)CC1,177.0227,[M-H]-,60.0,val,O=C(O)C1CCS(=O)(=O)CC1 +500774,O=C(O)C1CCS(=O)(=O)CC1,177.0227,[M-H]-,30.0,val,O=C(O)C1CCS(=O)(=O)CC1 +500775,O=C(O)C1CCS(=O)(=O)CC1,177.0227,[M-H]-,20.0,val,O=C(O)C1CCS(=O)(=O)CC1 +500776,O=C(O)C1CCCS(=O)(=O)C1,177.0227,[M-H]-,20.0,val,O=C(O)C1CCCS(=O)(=O)C1 +500777,O=C(O)C1CCCS(=O)(=O)C1,177.0227,[M-H]-,20.0,val,O=C(O)C1CCCS(=O)(=O)C1 +500778,O=C(O)C1CCCS(=O)(=O)C1,177.0227,[M-H]-,60.0,val,O=C(O)C1CCCS(=O)(=O)C1 +500779,O=C(O)C1CCCS(=O)(=O)C1,177.0227,[M-H]-,30.0,val,O=C(O)C1CCCS(=O)(=O)C1 +500780,O=C(O)C1CCCS(=O)(=O)C1,177.0227,[M-H]-,20.0,val,O=C(O)C1CCCS(=O)(=O)C1 +500781,CN1CC(CC(=O)O)C1,130.08625,[M+H]+,20.0,val,CN1CC(CC(=O)O)C1 +500782,CN1CC(CC(=O)O)C1,130.08625,[M+H]+,20.0,val,CN1CC(CC(=O)O)C1 +500783,CN1CC(CC(=O)O)C1,130.08625,[M+H]+,60.0,val,CN1CC(CC(=O)O)C1 +500784,CN1CC(CC(=O)O)C1,130.08625,[M+H]+,30.0,val,CN1CC(CC(=O)O)C1 +500785,CN1CC(CC(=O)O)C1,130.08625,[M+H]+,20.0,val,CN1CC(CC(=O)O)C1 +500786,CNC1(C(=O)O)CCC1,130.08625,[M+H]+,20.0,val,CNC1(C(=O)O)CCC1 +500787,CNC1(C(=O)O)CCC1,130.08625,[M+H]+,20.0,val,CNC1(C(=O)O)CCC1 +500788,CNC1(C(=O)O)CCC1,130.08625,[M+H]+,60.0,val,CNC1(C(=O)O)CCC1 +500789,CNC1(C(=O)O)CCC1,130.08625,[M+H]+,30.0,val,CNC1(C(=O)O)CCC1 +500790,CNC1(C(=O)O)CCC1,130.08625,[M+H]+,20.0,val,CNC1(C(=O)O)CCC1 +500791,CC1CCNC1C(=O)O,130.08625,[M+H]+,20.0,val,CC1CCNC1C(=O)O +500792,CC1CCNC1C(=O)O,130.08625,[M+H]+,20.0,val,CC1CCNC1C(=O)O +500793,CC1CCNC1C(=O)O,130.08625,[M+H]+,60.0,val,CC1CCNC1C(=O)O +500794,CC1CCNC1C(=O)O,130.08625,[M+H]+,30.0,val,CC1CCNC1C(=O)O +500795,CC1CCNC1C(=O)O,130.08625,[M+H]+,20.0,val,CC1CCNC1C(=O)O +500796,CC1CCNC1C(=O)O,130.08625,[M+H]+,60.0,val,CC1CCNC1C(=O)O +500797,CC1CCNC1C(=O)O,130.08625,[M+H]+,30.0,val,CC1CCNC1C(=O)O +500798,CC1CCNC1C(=O)O,130.08625,[M+H]+,20.0,val,CC1CCNC1C(=O)O +500799,CN(C)C1(C(=O)O)CC1,130.08625,[M+H]+,20.0,val,CN(C)C1(C(=O)O)CC1 +500800,CN(C)C1(C(=O)O)CC1,130.08625,[M+H]+,20.0,val,CN(C)C1(C(=O)O)CC1 +500801,CN(C)C1(C(=O)O)CC1,130.08625,[M+H]+,60.0,val,CN(C)C1(C(=O)O)CC1 +500802,CN(C)C1(C(=O)O)CC1,130.08625,[M+H]+,30.0,val,CN(C)C1(C(=O)O)CC1 +500803,CN(C)C1(C(=O)O)CC1,130.08625,[M+H]+,20.0,val,CN(C)C1(C(=O)O)CC1 +500804,O=C(O)CN1CCCC1,130.08625,[M+H]+,20.0,val,O=C(O)CN1CCCC1 +500805,O=C(O)CN1CCCC1,130.08625,[M+H]+,20.0,val,O=C(O)CN1CCCC1 +500806,O=C(O)CN1CCCC1,130.08625,[M+H]+,60.0,val,O=C(O)CN1CCCC1 +500807,O=C(O)CN1CCCC1,130.08625,[M+H]+,30.0,val,O=C(O)CN1CCCC1 +500808,O=C(O)CN1CCCC1,130.08625,[M+H]+,20.0,val,O=C(O)CN1CCCC1 +500809,O=C(O)CN1CCCC1,130.08625,[M+H]+,60.0,val,O=C(O)CN1CCCC1 +500810,O=C(O)CN1CCCC1,130.08625,[M+H]+,30.0,val,O=C(O)CN1CCCC1 +500811,O=C(O)CN1CCCC1,130.08625,[M+H]+,20.0,val,O=C(O)CN1CCCC1 +500812,O=C(O)[C@H]1CCCCN1,130.08625,[M+H]+,20.0,val,O=C(O)[C@H]1CCCCN1 +500813,O=C(O)[C@H]1CCCCN1,130.08625,[M+H]+,20.0,val,O=C(O)[C@H]1CCCCN1 +500814,O=C(O)[C@H]1CCCCN1,130.08625,[M+H]+,60.0,val,O=C(O)[C@H]1CCCCN1 +500815,O=C(O)[C@H]1CCCCN1,130.08625,[M+H]+,30.0,val,O=C(O)[C@H]1CCCCN1 +500816,O=C(O)[C@H]1CCCCN1,130.08625,[M+H]+,20.0,val,O=C(O)[C@H]1CCCCN1 +500817,CN(CC(=O)O)C1CC1,130.08625,[M+H]+,20.0,val,CN(CC(=O)O)C1CC1 +500818,CN(CC(=O)O)C1CC1,130.08625,[M+H]+,20.0,val,CN(CC(=O)O)C1CC1 +500819,CN(CC(=O)O)C1CC1,130.08625,[M+H]+,60.0,val,CN(CC(=O)O)C1CC1 +500820,CN(CC(=O)O)C1CC1,130.08625,[M+H]+,30.0,val,CN(CC(=O)O)C1CC1 +500821,CN(CC(=O)O)C1CC1,130.08625,[M+H]+,20.0,val,CN(CC(=O)O)C1CC1 +500822,CN(CC(=O)O)C1CC1,130.08625,[M+H]+,60.0,val,CN(CC(=O)O)C1CC1 +500823,CN(CC(=O)O)C1CC1,130.08625,[M+H]+,30.0,val,CN(CC(=O)O)C1CC1 +500824,CN(CC(=O)O)C1CC1,130.08625,[M+H]+,20.0,val,CN(CC(=O)O)C1CC1 +500825,O=C(O)[C@H]1CCCCN1,130.08625,[M+H]+,20.0,val,O=C(O)[C@H]1CCCCN1 +500826,O=C(O)[C@H]1CCCCN1,130.08625,[M+H]+,20.0,val,O=C(O)[C@H]1CCCCN1 +500827,O=C(O)[C@H]1CCCCN1,130.08625,[M+H]+,60.0,val,O=C(O)[C@H]1CCCCN1 +500828,O=C(O)[C@H]1CCCCN1,130.08625,[M+H]+,30.0,val,O=C(O)[C@H]1CCCCN1 +500829,O=C(O)[C@H]1CCCCN1,130.08625,[M+H]+,20.0,val,O=C(O)[C@H]1CCCCN1 +500830,O=C(O)[C@@H]1CCCCN1,130.08625,[M+H]+,20.0,val,O=C(O)[C@@H]1CCCCN1 +500831,O=C(O)[C@@H]1CCCCN1,130.08625,[M+H]+,20.0,val,O=C(O)[C@@H]1CCCCN1 +500832,O=C(O)[C@@H]1CCCCN1,130.08625,[M+H]+,60.0,val,O=C(O)[C@@H]1CCCCN1 +500833,O=C(O)[C@@H]1CCCCN1,130.08625,[M+H]+,30.0,val,O=C(O)[C@@H]1CCCCN1 +500834,O=C(O)[C@@H]1CCCCN1,130.08625,[M+H]+,20.0,val,O=C(O)[C@@H]1CCCCN1 +500835,C=CC(N)CCC(=O)O,130.08625,[M+H]+,20.0,val,C=CC(N)CCC(=O)O +500836,C=CC(N)CCC(=O)O,130.08625,[M+H]+,20.0,val,C=CC(N)CCC(=O)O +500837,C=CC(N)CCC(=O)O,130.08625,[M+H]+,60.0,val,C=CC(N)CCC(=O)O +500838,C=CC(N)CCC(=O)O,130.08625,[M+H]+,15.0,val,C=CC(N)CCC(=O)O +500839,C=CC(N)CCC(=O)O,130.08625,[M+H]+,20.0,val,C=CC(N)CCC(=O)O +500840,C=CC(N)CCC(=O)O,147.1128,[M+NH4]+,20.0,val,C=CC(N)CCC(=O)O +500841,C=CC(N)CCC(=O)O,147.1128,[M+NH4]+,20.0,val,C=CC(N)CCC(=O)O +500842,C=CC(N)CCC(=O)O,147.1128,[M+NH4]+,60.0,val,C=CC(N)CCC(=O)O +500843,C=CC(N)CCC(=O)O,147.1128,[M+NH4]+,15.0,val,C=CC(N)CCC(=O)O +500844,C=CC(N)CCC(=O)O,147.1128,[M+NH4]+,20.0,val,C=CC(N)CCC(=O)O +500845,O=C(O)C1CCCCN1,130.08625,[M+H]+,20.0,val,O=C(O)C1CCCCN1 +500846,O=C(O)C1CCCCN1,130.08625,[M+H]+,20.0,val,O=C(O)C1CCCCN1 +500847,O=C(O)C1CCCCN1,130.08625,[M+H]+,60.0,val,O=C(O)C1CCCCN1 +500848,O=C(O)C1CCCCN1,130.08625,[M+H]+,30.0,val,O=C(O)C1CCCCN1 +500849,O=C(O)C1CCCCN1,130.08625,[M+H]+,20.0,val,O=C(O)C1CCCCN1 +500850,O=C(O)C1CCCCN1,130.08625,[M+H]+,60.0,val,O=C(O)C1CCCCN1 +500851,O=C(O)C1CCCCN1,130.08625,[M+H]+,30.0,val,O=C(O)C1CCCCN1 +500852,O=C(O)C1CCCCN1,130.08625,[M+H]+,20.0,val,O=C(O)C1CCCCN1 +500853,NC1(C(=O)O)CCCC1,130.08625,[M+H]+,20.0,val,NC1(C(=O)O)CCCC1 +500854,NC1(C(=O)O)CCCC1,130.08625,[M+H]+,20.0,val,NC1(C(=O)O)CCCC1 +500855,NC1(C(=O)O)CCCC1,130.08625,[M+H]+,60.0,val,NC1(C(=O)O)CCCC1 +500856,NC1(C(=O)O)CCCC1,130.08625,[M+H]+,30.0,val,NC1(C(=O)O)CCCC1 +500857,NC1(C(=O)O)CCCC1,130.08625,[M+H]+,20.0,val,NC1(C(=O)O)CCCC1 +500858,NC1(C(=O)O)CCCC1,130.08625,[M+H]+,60.0,val,NC1(C(=O)O)CCCC1 +500859,NC1(C(=O)O)CCCC1,130.08625,[M+H]+,30.0,val,NC1(C(=O)O)CCCC1 +500860,NC1(C(=O)O)CCCC1,130.08625,[M+H]+,20.0,val,NC1(C(=O)O)CCCC1 +500861,C=CC(N)CCC(=O)O,130.08625,[M+H]+,20.0,val,C=CC(N)CCC(=O)O +500862,C=CC(N)CCC(=O)O,130.08625,[M+H]+,20.0,val,C=CC(N)CCC(=O)O +500863,C=CC(N)CCC(=O)O,130.08625,[M+H]+,60.0,val,C=CC(N)CCC(=O)O +500864,C=CC(N)CCC(=O)O,130.08625,[M+H]+,15.0,val,C=CC(N)CCC(=O)O +500865,C=CC(N)CCC(=O)O,130.08625,[M+H]+,20.0,val,C=CC(N)CCC(=O)O +500866,C=CC(N)CCC(=O)O,130.08625,[M+H]+,20.0,val,C=CC(N)CCC(=O)O +500867,C=CC(N)CCC(=O)O,130.08625,[M+H]+,20.0,val,C=CC(N)CCC(=O)O +500868,C=CC(N)CCC(=O)O,130.08625,[M+H]+,60.0,val,C=CC(N)CCC(=O)O +500869,C=CC(N)CCC(=O)O,130.08625,[M+H]+,15.0,val,C=CC(N)CCC(=O)O +500870,C=CC(N)CCC(=O)O,130.08625,[M+H]+,20.0,val,C=CC(N)CCC(=O)O +500871,C=CC(N)CCC(=O)O,130.08625,[M+H]+,15.0,val,C=CC(N)CCC(=O)O +500872,C=CC(N)CCC(=O)O,130.08625,[M+H]+,15.0,val,C=CC(N)CCC(=O)O +500873,C=CC(N)CCC(=O)O,130.08625,[M+H]+,20.0,val,C=CC(N)CCC(=O)O +500874,C=CC(N)CCC(=O)O,130.08625,[M+H]+,60.0,val,C=CC(N)CCC(=O)O +500875,C=CC(N)CCC(=O)O,130.08625,[M+H]+,15.0,val,C=CC(N)CCC(=O)O +500876,CN1CCC[C@H]1C(=O)O,130.08625,[M+H]+,20.0,val,CN1CCC[C@H]1C(=O)O +500877,CN1CCC[C@H]1C(=O)O,130.08625,[M+H]+,60.0,val,CN1CCC[C@H]1C(=O)O +500878,CN1CCC[C@H]1C(=O)O,130.08625,[M+H]+,30.0,val,CN1CCC[C@H]1C(=O)O +500879,CN1CCC[C@H]1C(=O)O,130.08625,[M+H]+,20.0,val,CN1CCC[C@H]1C(=O)O +500880,S=P(N1CC1)(N1CC1)N1CC1,190.05623,[M+H]+,20.0,val,S=P(N1CC1)(N1CC1)N1CC1 +500881,S=P(N1CC1)(N1CC1)N1CC1,190.05623,[M+H]+,20.0,val,S=P(N1CC1)(N1CC1)N1CC1 +500882,S=P(N1CC1)(N1CC1)N1CC1,190.05623,[M+H]+,60.0,val,S=P(N1CC1)(N1CC1)N1CC1 +500883,S=P(N1CC1)(N1CC1)N1CC1,190.05623,[M+H]+,15.0,val,S=P(N1CC1)(N1CC1)N1CC1 +500884,S=P(N1CC1)(N1CC1)N1CC1,190.05623,[M+H]+,20.0,val,S=P(N1CC1)(N1CC1)N1CC1 +500885,S=P(N1CC1)(N1CC1)N1CC1,190.05623,[M+H]+,20.0,val,S=P(N1CC1)(N1CC1)N1CC1 +500886,S=P(N1CC1)(N1CC1)N1CC1,190.05623,[M+H]+,20.0,val,S=P(N1CC1)(N1CC1)N1CC1 +500887,S=P(N1CC1)(N1CC1)N1CC1,190.05623,[M+H]+,60.0,val,S=P(N1CC1)(N1CC1)N1CC1 +500888,S=P(N1CC1)(N1CC1)N1CC1,190.05623,[M+H]+,15.0,val,S=P(N1CC1)(N1CC1)N1CC1 +500889,S=P(N1CC1)(N1CC1)N1CC1,190.05623,[M+H]+,20.0,val,S=P(N1CC1)(N1CC1)N1CC1 +500890,S=P(N1CC1)(N1CC1)N1CC1,190.05623,[M+H]+,60.0,val,S=P(N1CC1)(N1CC1)N1CC1 +500891,S=P(N1CC1)(N1CC1)N1CC1,190.05623,[M+H]+,15.0,val,S=P(N1CC1)(N1CC1)N1CC1 +500892,S=P(N1CC1)(N1CC1)N1CC1,190.05623,[M+H]+,20.0,val,S=P(N1CC1)(N1CC1)N1CC1 +500893,CCCCC(O)C(=O)O,131.07137,[M-H]-,20.0,val,CCCCC(O)C(=O)O +500894,CCCCC(O)C(=O)O,131.07137,[M-H]-,20.0,val,CCCCC(O)C(=O)O +500895,CCCCC(O)C(=O)O,131.07137,[M-H]-,60.0,val,CCCCC(O)C(=O)O +500896,CCCCC(O)C(=O)O,131.07137,[M-H]-,30.0,val,CCCCC(O)C(=O)O +500897,CCCCC(O)C(=O)O,131.07137,[M-H]-,20.0,val,CCCCC(O)C(=O)O +500898,CC(C)C[C@H](O)C(=O)O,131.07137,[M-H]-,20.0,val,CC(C)C[C@H](O)C(=O)O +500899,CC(C)C[C@H](O)C(=O)O,131.07137,[M-H]-,20.0,val,CC(C)C[C@H](O)C(=O)O +500900,CC(C)C[C@H](O)C(=O)O,131.07137,[M-H]-,60.0,val,CC(C)C[C@H](O)C(=O)O +500901,CC(C)C[C@H](O)C(=O)O,131.07137,[M-H]-,30.0,val,CC(C)C[C@H](O)C(=O)O +500902,CC(C)C[C@H](O)C(=O)O,131.07137,[M-H]-,20.0,val,CC(C)C[C@H](O)C(=O)O +500903,CC(C)C[C@@H](O)C(=O)O,131.07137,[M-H]-,20.0,val,CC(C)C[C@@H](O)C(=O)O +500904,CC(C)C[C@@H](O)C(=O)O,131.07137,[M-H]-,20.0,val,CC(C)C[C@@H](O)C(=O)O +500905,CC(C)C[C@@H](O)C(=O)O,131.07137,[M-H]-,60.0,val,CC(C)C[C@@H](O)C(=O)O +500906,CC(C)C[C@@H](O)C(=O)O,131.07137,[M-H]-,30.0,val,CC(C)C[C@@H](O)C(=O)O +500907,CC(C)C[C@@H](O)C(=O)O,131.07137,[M-H]-,20.0,val,CC(C)C[C@@H](O)C(=O)O +500908,C[N+](C)(C)NCCC(=O)O,147.1128,[M]+,20.0,val,C[N+](C)(C)NCCC(=O)O +500909,C[N+](C)(C)NCCC(=O)O,147.1128,[M]+,20.0,val,C[N+](C)(C)NCCC(=O)O +500910,C[N+](C)(C)NCCC(=O)O,147.1128,[M]+,30.0,val,C[N+](C)(C)NCCC(=O)O +500911,C[N+](C)(C)NCCC(=O)O,147.1128,[M]+,60.0,val,C[N+](C)(C)NCCC(=O)O +500912,C[N+](C)(C)NCCC(=O)O,147.1128,[M]+,20.0,val,C[N+](C)(C)NCCC(=O)O +500913,NCCCCCC(O)(P(=O)(O)O)P(=O)(O)O,276.04075,[M-H]-,20.0,val,NCCCCCC(O)(P(=O)(O)O)P(=O)(O)O +500914,NCCCCCC(O)(P(=O)(O)O)P(=O)(O)O,276.04075,[M-H]-,20.0,val,NCCCCCC(O)(P(=O)(O)O)P(=O)(O)O +500915,NCCCCCC(O)(P(=O)(O)O)P(=O)(O)O,276.04075,[M-H]-,60.0,val,NCCCCCC(O)(P(=O)(O)O)P(=O)(O)O +500916,NCCCCCC(O)(P(=O)(O)O)P(=O)(O)O,276.04075,[M-H]-,30.0,val,NCCCCCC(O)(P(=O)(O)O)P(=O)(O)O +500917,NCCCCCC(O)(P(=O)(O)O)P(=O)(O)O,276.04075,[M-H]-,20.0,val,NCCCCCC(O)(P(=O)(O)O)P(=O)(O)O +500918,NCCCCCC(O)(P(=O)(O)O)P(=O)(O)O,278.0553,[M+H]+,20.0,val,NCCCCCC(O)(P(=O)(O)O)P(=O)(O)O +500919,NCCCCCC(O)(P(=O)(O)O)P(=O)(O)O,278.0553,[M+H]+,20.0,val,NCCCCCC(O)(P(=O)(O)O)P(=O)(O)O +500920,NCCCCCC(O)(P(=O)(O)O)P(=O)(O)O,278.0553,[M+H]+,60.0,val,NCCCCCC(O)(P(=O)(O)O)P(=O)(O)O +500921,NCCCCCC(O)(P(=O)(O)O)P(=O)(O)O,278.0553,[M+H]+,30.0,val,NCCCCCC(O)(P(=O)(O)O)P(=O)(O)O +500922,NCCCCCC(O)(P(=O)(O)O)P(=O)(O)O,278.0553,[M+H]+,20.0,val,NCCCCCC(O)(P(=O)(O)O)P(=O)(O)O +500923,Oc1c(O)c(Cl)c(Cl)c(Cl)c1Cl,244.87361,[M-H]-,20.0,val,Oc1c(O)c(Cl)c(Cl)c(Cl)c1Cl +500924,Oc1c(O)c(Cl)c(Cl)c(Cl)c1Cl,244.87361,[M-H]-,20.0,val,Oc1c(O)c(Cl)c(Cl)c(Cl)c1Cl +500925,Oc1c(O)c(Cl)c(Cl)c(Cl)c1Cl,244.87361,[M-H]-,60.0,val,Oc1c(O)c(Cl)c(Cl)c(Cl)c1Cl +500926,Oc1c(O)c(Cl)c(Cl)c(Cl)c1Cl,244.87361,[M-H]-,30.0,val,Oc1c(O)c(Cl)c(Cl)c(Cl)c1Cl +500927,Oc1c(O)c(Cl)c(Cl)c(Cl)c1Cl,244.87361,[M-H]-,20.0,val,Oc1c(O)c(Cl)c(Cl)c(Cl)c1Cl +500928,Oc1c(O)c(Cl)c(Cl)c(Cl)c1Cl,244.87361,[M-H]-,60.0,val,Oc1c(O)c(Cl)c(Cl)c(Cl)c1Cl +500929,Oc1c(O)c(Cl)c(Cl)c(Cl)c1Cl,244.87361,[M-H]-,30.0,val,Oc1c(O)c(Cl)c(Cl)c(Cl)c1Cl +500930,Oc1c(O)c(Cl)c(Cl)c(Cl)c1Cl,244.87361,[M-H]-,20.0,val,Oc1c(O)c(Cl)c(Cl)c(Cl)c1Cl +500931,Oc1c(Br)cc(Br)cc1Br,326.76612,[M-H]-,20.0,val,Oc1c(Br)cc(Br)cc1Br +500932,Oc1c(Br)cc(Br)cc1Br,326.76612,[M-H]-,20.0,val,Oc1c(Br)cc(Br)cc1Br +500933,Oc1c(Br)cc(Br)cc1Br,326.76612,[M-H]-,45.0,val,Oc1c(Br)cc(Br)cc1Br +500934,Oc1c(Br)cc(Br)cc1Br,326.76612,[M-H]-,60.0,val,Oc1c(Br)cc(Br)cc1Br +500935,Oc1c(Br)cc(Br)cc1Br,326.76612,[M-H]-,20.0,val,Oc1c(Br)cc(Br)cc1Br +500936,Oc1c(Br)cc(Br)cc1Br,326.76612,[M-H]-,60.0,val,Oc1c(Br)cc(Br)cc1Br +500937,Oc1c(Br)cc(Br)cc1Br,326.76612,[M-H]-,45.0,val,Oc1c(Br)cc(Br)cc1Br +500938,Oc1c(Br)cc(Br)cc1Br,326.76612,[M-H]-,20.0,val,Oc1c(Br)cc(Br)cc1Br +500939,O=C(O)c1ccc(C(F)(F)F)s1,194.97331,[M-H]-,20.0,val,O=C(O)c1ccc(C(F)(F)F)s1 +500940,O=C(O)c1ccc(C(F)(F)F)s1,194.97331,[M-H]-,20.0,val,O=C(O)c1ccc(C(F)(F)F)s1 +500941,O=C(O)c1ccc(C(F)(F)F)s1,194.97331,[M-H]-,60.0,val,O=C(O)c1ccc(C(F)(F)F)s1 +500942,O=C(O)c1ccc(C(F)(F)F)s1,194.97331,[M-H]-,15.0,val,O=C(O)c1ccc(C(F)(F)F)s1 +500943,O=C(O)c1ccc(C(F)(F)F)s1,194.97331,[M-H]-,20.0,val,O=C(O)c1ccc(C(F)(F)F)s1 +500944,O=S(=O)(O)c1c(O)c(Cl)cc(Cl)c1,240.91346,[M-H]-,20.0,val,O=S(=O)(O)c1cc(Cl)cc(Cl)c1O +500945,O=S(=O)(O)c1c(O)c(Cl)cc(Cl)c1,240.91346,[M-H]-,20.0,val,O=S(=O)(O)c1cc(Cl)cc(Cl)c1O +500946,O=S(=O)(O)c1c(O)c(Cl)cc(Cl)c1,240.91346,[M-H]-,60.0,val,O=S(=O)(O)c1cc(Cl)cc(Cl)c1O +500947,O=S(=O)(O)c1c(O)c(Cl)cc(Cl)c1,240.91346,[M-H]-,20.0,val,O=S(=O)(O)c1cc(Cl)cc(Cl)c1O +500948,O=S(=O)(O)c1c(O)c(Cl)cc(Cl)c1,240.91346,[M-H]-,45.0,val,O=S(=O)(O)c1cc(Cl)cc(Cl)c1O +500949,O=C(O)c1c[nH]c(C(F)(F)F)c1,178.01214,[M-H]-,20.0,val,O=C(O)c1c[nH]c(C(F)(F)F)c1 +500950,O=C(O)c1c[nH]c(C(F)(F)F)c1,178.01214,[M-H]-,20.0,val,O=C(O)c1c[nH]c(C(F)(F)F)c1 +500951,O=C(O)c1c[nH]c(C(F)(F)F)c1,178.01214,[M-H]-,60.0,val,O=C(O)c1c[nH]c(C(F)(F)F)c1 +500952,O=C(O)c1c[nH]c(C(F)(F)F)c1,178.01214,[M-H]-,30.0,val,O=C(O)c1c[nH]c(C(F)(F)F)c1 +500953,O=C(O)c1c[nH]c(C(F)(F)F)c1,178.01214,[M-H]-,20.0,val,O=C(O)c1c[nH]c(C(F)(F)F)c1 +500954,O=C(O)c1c[nH]c(C(F)(F)F)c1,178.01214,[M-H]-,60.0,val,O=C(O)c1c[nH]c(C(F)(F)F)c1 +500955,O=C(O)c1c[nH]c(C(F)(F)F)c1,178.01214,[M-H]-,30.0,val,O=C(O)c1c[nH]c(C(F)(F)F)c1 +500956,O=C(O)c1c[nH]c(C(F)(F)F)c1,178.01214,[M-H]-,20.0,val,O=C(O)c1c[nH]c(C(F)(F)F)c1 +500957,O=C(O)c1ccc(C(F)(F)F)[nH]1,178.01214,[M-H]-,20.0,val,O=C(O)c1ccc(C(F)(F)F)[nH]1 +500958,O=C(O)c1ccc(C(F)(F)F)[nH]1,178.01214,[M-H]-,20.0,val,O=C(O)c1ccc(C(F)(F)F)[nH]1 +500959,O=C(O)c1ccc(C(F)(F)F)[nH]1,178.01214,[M-H]-,60.0,val,O=C(O)c1ccc(C(F)(F)F)[nH]1 +500960,O=C(O)c1ccc(C(F)(F)F)[nH]1,178.01214,[M-H]-,30.0,val,O=C(O)c1ccc(C(F)(F)F)[nH]1 +500961,O=C(O)c1ccc(C(F)(F)F)[nH]1,178.01214,[M-H]-,20.0,val,O=C(O)c1ccc(C(F)(F)F)[nH]1 +500962,O=C(O)c1ccc(C(F)(F)F)[nH]1,178.01214,[M-H]-,60.0,val,O=C(O)c1ccc(C(F)(F)F)[nH]1 +500963,O=C(O)c1ccc(C(F)(F)F)[nH]1,178.01214,[M-H]-,30.0,val,O=C(O)c1ccc(C(F)(F)F)[nH]1 +500964,O=C(O)c1ccc(C(F)(F)F)[nH]1,178.01214,[M-H]-,20.0,val,O=C(O)c1ccc(C(F)(F)F)[nH]1 +500965,O=c1[nH]c(=O)c2nccnc2[nH]1,163.02615,[M-H]-,20.0,val,O=c1[nH]c(=O)c2nccnc2[nH]1 +500966,O=c1[nH]c(=O)c2nccnc2[nH]1,163.02615,[M-H]-,20.0,val,O=c1[nH]c(=O)c2nccnc2[nH]1 +500967,O=c1[nH]c(=O)c2nccnc2[nH]1,163.02615,[M-H]-,60.0,val,O=c1[nH]c(=O)c2nccnc2[nH]1 +500968,O=c1[nH]c(=O)c2nccnc2[nH]1,163.02615,[M-H]-,30.0,val,O=c1[nH]c(=O)c2nccnc2[nH]1 +500969,O=c1[nH]c(=O)c2nccnc2[nH]1,163.02615,[M-H]-,20.0,val,O=c1[nH]c(=O)c2nccnc2[nH]1 +500970,O=C1C=C(O)C(=O)C=C1O,139.00368,[M-H]-,20.0,val,O=C1C=C(O)C(=O)C=C1O +500971,O=C1C=C(O)C(=O)C=C1O,139.00368,[M-H]-,20.0,val,O=C1C=C(O)C(=O)C=C1O +500972,O=C1C=C(O)C(=O)C=C1O,139.00368,[M-H]-,45.0,val,O=C1C=C(O)C(=O)C=C1O +500973,O=C1C=C(O)C(=O)C=C1O,139.00368,[M-H]-,60.0,val,O=C1C=C(O)C(=O)C=C1O +500974,O=C1C=C(O)C(=O)C=C1O,139.00368,[M-H]-,20.0,val,O=C1C=C(O)C(=O)C=C1O +500975,CS(=O)(=O)c1ncc(Cl)c(C(=O)O)n1,234.95858,[M-H]-,20.0,val,CS(=O)(=O)c1ncc(Cl)c(C(=O)O)n1 +500976,CS(=O)(=O)c1ncc(Cl)c(C(=O)O)n1,234.95858,[M-H]-,20.0,val,CS(=O)(=O)c1ncc(Cl)c(C(=O)O)n1 +500977,CS(=O)(=O)c1ncc(Cl)c(C(=O)O)n1,234.95858,[M-H]-,60.0,val,CS(=O)(=O)c1ncc(Cl)c(C(=O)O)n1 +500978,CS(=O)(=O)c1ncc(Cl)c(C(=O)O)n1,234.95858,[M-H]-,15.0,val,CS(=O)(=O)c1ncc(Cl)c(C(=O)O)n1 +500979,CS(=O)(=O)c1ncc(Cl)c(C(=O)O)n1,234.95858,[M-H]-,20.0,val,CS(=O)(=O)c1ncc(Cl)c(C(=O)O)n1 +500980,Nn1nnc2ccccc21,135.06652,[M+H]+,20.0,val,Nn1nnc2ccccc21 +500981,Nn1nnc2ccccc21,135.06652,[M+H]+,20.0,val,Nn1nnc2ccccc21 +500982,Nn1nnc2ccccc21,135.06652,[M+H]+,60.0,val,Nn1nnc2ccccc21 +500983,Nn1nnc2ccccc21,135.06652,[M+H]+,20.0,val,Nn1nnc2ccccc21 +500984,Nn1nnc2ccccc21,135.06652,[M+H]+,45.0,val,Nn1nnc2ccccc21 +500985,O=C(O)C1CSc2cnnn2C1,184.01862,[M-H]-,20.0,val,O=C(O)C1CSc2cnnn2C1 +500986,O=C(O)C1CSc2cnnn2C1,184.01862,[M-H]-,20.0,val,O=C(O)C1CSc2cnnn2C1 +500987,O=C(O)C1CSc2cnnn2C1,184.01862,[M-H]-,60.0,val,O=C(O)C1CSc2cnnn2C1 +500988,O=C(O)C1CSc2cnnn2C1,184.01862,[M-H]-,15.0,val,O=C(O)C1CSc2cnnn2C1 +500989,O=C(O)C1CSc2cnnn2C1,184.01862,[M-H]-,20.0,val,O=C(O)C1CSc2cnnn2C1 +500990,O=C(O)C1CSc2cnnn2C1,184.01862,[M-H]-,60.0,val,O=C(O)C1CSc2cnnn2C1 +500991,O=C(O)C1CSc2cnnn2C1,184.01862,[M-H]-,15.0,val,O=C(O)C1CSc2cnnn2C1 +500992,O=C(O)C1CSc2cnnn2C1,184.01862,[M-H]-,20.0,val,O=C(O)C1CSc2cnnn2C1 +500993,O=C(O)C1CSc2cnnn2C1,186.03317,[M+H]+,20.0,val,O=C(O)C1CSc2cnnn2C1 +500994,O=C(O)C1CSc2cnnn2C1,186.03317,[M+H]+,20.0,val,O=C(O)C1CSc2cnnn2C1 +500995,O=C(O)C1CSc2cnnn2C1,186.03317,[M+H]+,60.0,val,O=C(O)C1CSc2cnnn2C1 +500996,O=C(O)C1CSc2cnnn2C1,186.03317,[M+H]+,15.0,val,O=C(O)C1CSc2cnnn2C1 +500997,O=C(O)C1CSc2cnnn2C1,186.03317,[M+H]+,20.0,val,O=C(O)C1CSc2cnnn2C1 +500998,O=C(O)C1CSc2cnnn2C1,186.03317,[M+H]+,45.0,val,O=C(O)C1CSc2cnnn2C1 +500999,O=C(O)C1CSc2cnnn2C1,186.03317,[M+H]+,60.0,val,O=C(O)C1CSc2cnnn2C1 +501000,O=C(O)C1CSc2cnnn2C1,186.03317,[M+H]+,20.0,val,O=C(O)C1CSc2cnnn2C1 +501001,CNc1nc(=O)c2[nH]cnc2[nH]1,166.07234,[M+H]+,20.0,val,CNc1nc(=O)c2[nH]cnc2[nH]1 +501002,CNc1nc(=O)c2[nH]cnc2[nH]1,166.07234,[M+H]+,20.0,val,CNc1nc(=O)c2[nH]cnc2[nH]1 +501003,CNc1nc(=O)c2[nH]cnc2[nH]1,166.07234,[M+H]+,60.0,val,CNc1nc(=O)c2[nH]cnc2[nH]1 +501004,CNc1nc(=O)c2[nH]cnc2[nH]1,166.07234,[M+H]+,20.0,val,CNc1nc(=O)c2[nH]cnc2[nH]1 +501005,CNc1nc(=O)c2[nH]cnc2[nH]1,166.07234,[M+H]+,60.0,val,CNc1nc(=O)c2[nH]cnc2[nH]1 +501006,Cc1c(CCCl)scn1,162.01387,[M+H]+,60.0,val,Cc1ncsc1CCCl +501007,Cc1c(CCCl)scn1,162.01387,[M+H]+,60.0,val,Cc1ncsc1CCCl +501008,Cc1c(CCCl)scn1,162.01387,[M+H]+,20.0,val,Cc1ncsc1CCCl +501009,Cc1c(CCCl)scn1,162.01387,[M+H]+,60.0,val,Cc1ncsc1CCCl +501010,Cc1c(CCCl)scn1,162.01387,[M+H]+,60.0,val,Cc1ncsc1CCCl +501011,Cc1c(CCCl)scn1,162.01387,[M+H]+,20.0,val,Cc1ncsc1CCCl +501012,Cc1c(CCCl)scn1,162.01387,[M+H]+,20.0,val,Cc1ncsc1CCCl +501013,Cc1c(CCCl)scn1,162.01387,[M+H]+,60.0,val,Cc1ncsc1CCCl +501014,Cc1c(CCCl)scn1,162.01387,[M+H]+,20.0,val,Cc1ncsc1CCCl +501015,Cc1c(CCCl)scn1,162.01387,[M+H]+,45.0,val,Cc1ncsc1CCCl +501016,O=C(O)CC1CCC(=O)N1,142.05097,[M-H]-,20.0,val,O=C(O)CC1CCC(=O)N1 +501017,O=C(O)CC1CCC(=O)N1,142.05097,[M-H]-,60.0,val,O=C(O)CC1CCC(=O)N1 +501018,O=C(O)CC1CCC(=O)N1,142.05097,[M-H]-,20.0,val,O=C(O)CC1CCC(=O)N1 +501019,O=C(O)CC1CCC(=O)N1,144.06552,[M+H]+,20.0,val,O=C(O)CC1CCC(=O)N1 +501020,O=C(O)CC1CCC(=O)N1,144.06552,[M+H]+,20.0,val,O=C(O)CC1CCC(=O)N1 +501021,O=C(O)CC1CCC(=O)N1,144.06552,[M+H]+,60.0,val,O=C(O)CC1CCC(=O)N1 +501022,O=C(O)CC1CCC(=O)N1,144.06552,[M+H]+,30.0,val,O=C(O)CC1CCC(=O)N1 +501023,O=C(O)CC1CCC(=O)N1,144.06552,[M+H]+,20.0,val,O=C(O)CC1CCC(=O)N1 +501024,CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCCCCCCNC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C1CCCCC1)C(c1ccccc1)c1ccccc1)C(c1ccccc1)c1ccccc1)C1CCCCC1,1249.73946,[M+FA]-,20.0,val,CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCCCCCCNC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C1CCCCC1)C(c1ccccc1)c1ccccc1)C(c1ccccc1)c1ccccc1)C1CCCCC1 +501025,CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCCCCCCNC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C1CCCCC1)C(c1ccccc1)c1ccccc1)C(c1ccccc1)c1ccccc1)C1CCCCC1,1249.73946,[M+FA]-,60.0,val,CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCCCCCCNC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C1CCCCC1)C(c1ccccc1)c1ccccc1)C(c1ccccc1)c1ccccc1)C1CCCCC1 +501026,CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCCCCCCNC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C1CCCCC1)C(c1ccccc1)c1ccccc1)C(c1ccccc1)c1ccccc1)C1CCCCC1,1249.73946,[M+FA]-,15.0,val,CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCCCCCCNC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C1CCCCC1)C(c1ccccc1)c1ccccc1)C(c1ccccc1)c1ccccc1)C1CCCCC1 +501027,CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCCCCCCNC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C1CCCCC1)C(c1ccccc1)c1ccccc1)C(c1ccccc1)c1ccccc1)C1CCCCC1,1239.71066,[M+Cl]-,20.0,val,CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCCCCCCNC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C1CCCCC1)C(c1ccccc1)c1ccccc1)C(c1ccccc1)c1ccccc1)C1CCCCC1 +501028,CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCCCCCCNC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C1CCCCC1)C(c1ccccc1)c1ccccc1)C(c1ccccc1)c1ccccc1)C1CCCCC1,1239.71066,[M+Cl]-,30.0,val,CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCCCCCCNC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C1CCCCC1)C(c1ccccc1)c1ccccc1)C(c1ccccc1)c1ccccc1)C1CCCCC1 +501029,CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCCCCCCNC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C1CCCCC1)C(c1ccccc1)c1ccccc1)C(c1ccccc1)c1ccccc1)C1CCCCC1,1249.73946,[M+FA]-,20.0,val,CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCCCCCCNC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C1CCCCC1)C(c1ccccc1)c1ccccc1)C(c1ccccc1)c1ccccc1)C1CCCCC1 +501030,CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCCCCCCNC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C1CCCCC1)C(c1ccccc1)c1ccccc1)C(c1ccccc1)c1ccccc1)C1CCCCC1,1249.73946,[M+FA]-,60.0,val,CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCCCCCCNC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C1CCCCC1)C(c1ccccc1)c1ccccc1)C(c1ccccc1)c1ccccc1)C1CCCCC1 +501031,CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCCCCCCNC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C1CCCCC1)C(c1ccccc1)c1ccccc1)C(c1ccccc1)c1ccccc1)C1CCCCC1,1205.74854,[M+H]+,20.0,val,CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCCCCCCNC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C1CCCCC1)C(c1ccccc1)c1ccccc1)C(c1ccccc1)c1ccccc1)C1CCCCC1 +501032,CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCCCCCCNC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C1CCCCC1)C(c1ccccc1)c1ccccc1)C(c1ccccc1)c1ccccc1)C1CCCCC1,1205.74854,[M+H]+,20.0,val,CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCCCCCCNC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C1CCCCC1)C(c1ccccc1)c1ccccc1)C(c1ccccc1)c1ccccc1)C1CCCCC1 +501033,CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCCCCCCNC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C1CCCCC1)C(c1ccccc1)c1ccccc1)C(c1ccccc1)c1ccccc1)C1CCCCC1,1205.74854,[M+H]+,60.0,val,CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCCCCCCNC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C1CCCCC1)C(c1ccccc1)c1ccccc1)C(c1ccccc1)c1ccccc1)C1CCCCC1 +501034,CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCCCCCCNC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C1CCCCC1)C(c1ccccc1)c1ccccc1)C(c1ccccc1)c1ccccc1)C1CCCCC1,1205.74854,[M+H]+,30.0,val,CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCCCCCCNC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C1CCCCC1)C(c1ccccc1)c1ccccc1)C(c1ccccc1)c1ccccc1)C1CCCCC1 +501035,CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCCCCCCNC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C1CCCCC1)C(c1ccccc1)c1ccccc1)C(c1ccccc1)c1ccccc1)C1CCCCC1,1205.74854,[M+H]+,20.0,val,CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCCCCCCNC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C1CCCCC1)C(c1ccccc1)c1ccccc1)C(c1ccccc1)c1ccccc1)C1CCCCC1 +501036,CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCCCCCCNC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C1CCCCC1)C(c1ccccc1)c1ccccc1)C(c1ccccc1)c1ccccc1)C1CCCCC1,1205.74854,[M+H]+,20.0,val,CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCCCCCCNC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C1CCCCC1)C(c1ccccc1)c1ccccc1)C(c1ccccc1)c1ccccc1)C1CCCCC1 +501037,CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCCCCCCNC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C1CCCCC1)C(c1ccccc1)c1ccccc1)C(c1ccccc1)c1ccccc1)C1CCCCC1,1205.74854,[M+H]+,60.0,val,CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCCCCCCNC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C1CCCCC1)C(c1ccccc1)c1ccccc1)C(c1ccccc1)c1ccccc1)C1CCCCC1 +501038,CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCCCCCCNC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C1CCCCC1)C(c1ccccc1)c1ccccc1)C(c1ccccc1)c1ccccc1)C1CCCCC1,1205.74854,[M+H]+,30.0,val,CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCCCCCCNC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C1CCCCC1)C(c1ccccc1)c1ccccc1)C(c1ccccc1)c1ccccc1)C1CCCCC1 +501039,CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCCCCCCNC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C1CCCCC1)C(c1ccccc1)c1ccccc1)C(c1ccccc1)c1ccccc1)C1CCCCC1,1205.74854,[M+H]+,20.0,val,CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCCCCCCNC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C1CCCCC1)C(c1ccccc1)c1ccccc1)C(c1ccccc1)c1ccccc1)C1CCCCC1 +501040,CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCCCCCCNC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C1CCCCC1)C(c1ccccc1)c1ccccc1)C(c1ccccc1)c1ccccc1)C1CCCCC1,1205.74854,[M+H]+,20.0,val,CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCCCCCCNC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C1CCCCC1)C(c1ccccc1)c1ccccc1)C(c1ccccc1)c1ccccc1)C1CCCCC1 +501041,CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCCCCCCNC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C1CCCCC1)C(c1ccccc1)c1ccccc1)C(c1ccccc1)c1ccccc1)C1CCCCC1,1205.74854,[M+H]+,60.0,val,CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCCCCCCNC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C1CCCCC1)C(c1ccccc1)c1ccccc1)C(c1ccccc1)c1ccccc1)C1CCCCC1 +501042,CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCCCCCCNC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C1CCCCC1)C(c1ccccc1)c1ccccc1)C(c1ccccc1)c1ccccc1)C1CCCCC1,1205.74854,[M+H]+,30.0,val,CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCCCCCCNC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C1CCCCC1)C(c1ccccc1)c1ccccc1)C(c1ccccc1)c1ccccc1)C1CCCCC1 +501043,CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C,1618.70309,[M-H]-,20.0,val,CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C +501044,CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C,1618.70309,[M-H]-,60.0,val,CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C +501045,CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C,1618.70309,[M-H]-,30.0,val,CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C +501046,CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C,1619.71037,[M]-,20.0,val,CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C +501047,CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C,1619.71037,[M]-,60.0,val,CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C +501048,CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C,1619.71037,[M]-,60.0,val,CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C +501049,CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C,1620.71764,[M+H]+,20.0,val,CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C +501050,CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C,1620.71764,[M+H]+,20.0,val,CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C +501051,CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C,1620.71764,[M+H]+,60.0,val,CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C +501052,CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C,1620.71764,[M+H]+,45.0,val,CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C +501053,CC(=O)N[C@H](Cc1cc2ccccc2cc1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1cnccc1)C(=O)N[C@@H](CO)C(=O)N(C)[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O,1415.69135,[M+H]+,20.0,val,CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1cccnc1)C(=O)N[C@@H](CO)C(=O)N(C)[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O +501054,CC(=O)N[C@H](Cc1cc2ccccc2cc1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1cnccc1)C(=O)N[C@@H](CO)C(=O)N(C)[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O,1415.69135,[M+H]+,20.0,val,CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1cccnc1)C(=O)N[C@@H](CO)C(=O)N(C)[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O +501055,CC(=O)N[C@H](Cc1cc2ccccc2cc1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1cnccc1)C(=O)N[C@@H](CO)C(=O)N(C)[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O,1415.69135,[M+H]+,60.0,val,CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1cccnc1)C(=O)N[C@@H](CO)C(=O)N(C)[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O +501056,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)CC[C@H](O[C@@H]7O[C@H](CO[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)C(C)(C)C6CC[C@@]5(C)[C@]3(C)C[C@H]4O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O,1633.74795,[M+H]+,20.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)CC[C@H](O[C@@H]7O[C@H](CO[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)C(C)(C)C6CC[C@@]5(C)[C@]3(C)C[C@H]4O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O +501057,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)CC[C@H](O[C@@H]7O[C@H](CO[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)C(C)(C)C6CC[C@@]5(C)[C@]3(C)C[C@H]4O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O,1633.74795,[M+H]+,15.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)CC[C@H](O[C@@H]7O[C@H](CO[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)C(C)(C)C6CC[C@@]5(C)[C@]3(C)C[C@H]4O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O +501058,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)CC[C@H](O[C@@H]7O[C@H](CO[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)C(C)(C)C6CC[C@@]5(C)[C@]3(C)C[C@H]4O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O,1633.74795,[M+H]+,20.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)CC[C@H](O[C@@H]7O[C@H](CO[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)C(C)(C)C6CC[C@@]5(C)[C@]3(C)C[C@H]4O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O +501059,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)CC[C@H](O[C@@H]7O[C@H](CO[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)C(C)(C)C6CC[C@@]5(C)[C@]3(C)C[C@H]4O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O,1633.74795,[M+H]+,20.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)CC[C@H](O[C@@H]7O[C@H](CO[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)C(C)(C)C6CC[C@@]5(C)[C@]3(C)C[C@H]4O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O +501060,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)CC[C@H](O[C@@H]7O[C@H](CO[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)C(C)(C)C6CC[C@@]5(C)[C@]3(C)C[C@H]4O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O,1650.7745,[M+NH4]+,20.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)CC[C@H](O[C@@H]7O[C@H](CO[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)C(C)(C)C6CC[C@@]5(C)[C@]3(C)C[C@H]4O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O +501061,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)CC[C@H](O[C@@H]7O[C@H](CO[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)C(C)(C)C6CC[C@@]5(C)[C@]3(C)C[C@H]4O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O,1650.7745,[M+NH4]+,20.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)CC[C@H](O[C@@H]7O[C@H](CO[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)C(C)(C)C6CC[C@@]5(C)[C@]3(C)C[C@H]4O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O +501062,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)CC[C@H](O[C@@H]7O[C@H](CO[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)C(C)(C)C6CC[C@@]5(C)[C@]3(C)C[C@H]4O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O,1650.7745,[M+NH4]+,20.0,val,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)CC[C@H](O[C@@H]7O[C@H](CO[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)C(C)(C)C6CC[C@@]5(C)[C@]3(C)C[C@H]4O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O +501063,CCC(C)(NC(=O)C(CCC(N)=O)NC(=O)C1CC(O)CN1C(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(Cc1ccccc1)NC(C)=O)C(C)C)C(=O)N1CC(O)CC1C(=O)NC(C)(C)C(=O)NC(CO)Cc1ccccc1,1617.88977,[M+FA]-,20.0,val,CCC(C)(NC(=O)C(CCC(N)=O)NC(=O)C1CC(O)CN1C(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(Cc1ccccc1)NC(C)=O)C(C)C)C(=O)N1CC(O)CC1C(=O)NC(C)(C)C(=O)NC(CO)Cc1ccccc1 +501064,CCC(C)(NC(=O)C(CCC(N)=O)NC(=O)C1CC(O)CN1C(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(Cc1ccccc1)NC(C)=O)C(C)C)C(=O)N1CC(O)CC1C(=O)NC(C)(C)C(=O)NC(CO)Cc1ccccc1,1617.88977,[M+FA]-,60.0,val,CCC(C)(NC(=O)C(CCC(N)=O)NC(=O)C1CC(O)CN1C(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(Cc1ccccc1)NC(C)=O)C(C)C)C(=O)N1CC(O)CC1C(=O)NC(C)(C)C(=O)NC(CO)Cc1ccccc1 +501065,CCC(C)(NC(=O)C(CCC(N)=O)NC(=O)C1CC(O)CN1C(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(Cc1ccccc1)NC(C)=O)C(C)C)C(=O)N1CC(O)CC1C(=O)NC(C)(C)C(=O)NC(CO)Cc1ccccc1,1617.88977,[M+FA]-,60.0,val,CCC(C)(NC(=O)C(CCC(N)=O)NC(=O)C1CC(O)CN1C(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(Cc1ccccc1)NC(C)=O)C(C)C)C(=O)N1CC(O)CC1C(=O)NC(C)(C)C(=O)NC(CO)Cc1ccccc1 +501066,CCC(C)(NC(=O)C(CCC(N)=O)NC(=O)C1CC(O)CN1C(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(Cc1ccccc1)NC(C)=O)C(C)C)C(=O)N1CC(O)CC1C(=O)NC(C)(C)C(=O)NC(CO)Cc1ccccc1,1573.89884,[M+H]+,20.0,val,CCC(C)(NC(=O)C(CCC(N)=O)NC(=O)C1CC(O)CN1C(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(Cc1ccccc1)NC(C)=O)C(C)C)C(=O)N1CC(O)CC1C(=O)NC(C)(C)C(=O)NC(CO)Cc1ccccc1 +501067,CCC(C)(NC(=O)C(CCC(N)=O)NC(=O)C1CC(O)CN1C(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(Cc1ccccc1)NC(C)=O)C(C)C)C(=O)N1CC(O)CC1C(=O)NC(C)(C)C(=O)NC(CO)Cc1ccccc1,1573.89884,[M+H]+,60.0,val,CCC(C)(NC(=O)C(CCC(N)=O)NC(=O)C1CC(O)CN1C(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(Cc1ccccc1)NC(C)=O)C(C)C)C(=O)N1CC(O)CC1C(=O)NC(C)(C)C(=O)NC(CO)Cc1ccccc1 +501068,CCC(C)(NC(=O)C(CCC(N)=O)NC(=O)C1CC(O)CN1C(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(Cc1ccccc1)NC(C)=O)C(C)C)C(=O)N1CC(O)CC1C(=O)NC(C)(C)C(=O)NC(CO)Cc1ccccc1,1590.92539,[M+NH4]+,20.0,val,CCC(C)(NC(=O)C(CCC(N)=O)NC(=O)C1CC(O)CN1C(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(Cc1ccccc1)NC(C)=O)C(C)C)C(=O)N1CC(O)CC1C(=O)NC(C)(C)C(=O)NC(CO)Cc1ccccc1 +501069,CCC(C)(NC(=O)C(CCC(N)=O)NC(=O)C1CC(O)CN1C(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(Cc1ccccc1)NC(C)=O)C(C)C)C(=O)N1CC(O)CC1C(=O)NC(C)(C)C(=O)NC(CO)Cc1ccccc1,1590.92539,[M+NH4]+,60.0,val,CCC(C)(NC(=O)C(CCC(N)=O)NC(=O)C1CC(O)CN1C(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(Cc1ccccc1)NC(C)=O)C(C)C)C(=O)N1CC(O)CC1C(=O)NC(C)(C)C(=O)NC(CO)Cc1ccccc1 +501070,CC(C)(C)c1nnc(C(=O)O)s1,185.03902,[M-H]-,20.0,val,CC(C)(C)c1nnc(C(=O)O)s1 +501071,CC(C)(C)c1nnc(C(=O)O)s1,185.03902,[M-H]-,60.0,val,CC(C)(C)c1nnc(C(=O)O)s1 +501072,CC(C)(C)c1nnc(C(=O)O)s1,185.03902,[M-H]-,60.0,val,CC(C)(C)c1nnc(C(=O)O)s1 +501073,CN(C)C(C(=O)O)c1cscn1,151.03245,[M+H-2H2O]+,20.0,val,CN(C)C(C(=O)O)c1cscn1 +501074,CN(C)C(C(=O)O)c1cscn1,151.03245,[M+H-2H2O]+,20.0,val,CN(C)C(C(=O)O)c1cscn1 +501075,CN(C)C(C(=O)O)c1cscn1,151.03245,[M+H-2H2O]+,60.0,val,CN(C)C(C(=O)O)c1cscn1 +501076,CN(C)C(C(=O)O)c1cscn1,151.03245,[M+H-2H2O]+,30.0,val,CN(C)C(C(=O)O)c1cscn1 +501077,CN(C)C(C(=O)O)c1cscn1,151.03245,[M+H-2H2O]+,20.0,val,CN(C)C(C(=O)O)c1cscn1 +501078,CN(C)C(C(=O)O)c1cscn1,187.05357,[M+H]+,20.0,val,CN(C)C(C(=O)O)c1cscn1 +501079,CN(C)C(C(=O)O)c1cscn1,187.05357,[M+H]+,20.0,val,CN(C)C(C(=O)O)c1cscn1 +501080,CN(C)C(C(=O)O)c1cscn1,187.05357,[M+H]+,15.0,val,CN(C)C(C(=O)O)c1cscn1 +501081,CN(C)C(C(=O)O)c1cscn1,187.05357,[M+H]+,60.0,val,CN(C)C(C(=O)O)c1cscn1 +501082,CN(C)C(C(=O)O)c1cscn1,187.05357,[M+H]+,30.0,val,CN(C)C(C(=O)O)c1cscn1 +501083,CN(C)C(C(=O)O)c1cscn1,187.05357,[M+H]+,20.0,val,CN(C)C(C(=O)O)c1cscn1 +501084,CN(C)C(C(=O)O)c1cscn1,187.05357,[M+H]+,60.0,val,CN(C)C(C(=O)O)c1cscn1 +501085,CN(C)C(C(=O)O)c1cscn1,187.05357,[M+H]+,20.0,val,CN(C)C(C(=O)O)c1cscn1 +501086,CC(C)(C)c1nnc(C(=O)O)s1,187.05357,[M+H]+,20.0,val,CC(C)(C)c1nnc(C(=O)O)s1 +501087,CC(C)(C)c1nnc(C(=O)O)s1,187.05357,[M+H]+,20.0,val,CC(C)(C)c1nnc(C(=O)O)s1 +501088,CC(C)(C)c1nnc(C(=O)O)s1,187.05357,[M+H]+,60.0,val,CC(C)(C)c1nnc(C(=O)O)s1 +501089,CC(C)(C)c1nnc(C(=O)O)s1,187.05357,[M+H]+,30.0,val,CC(C)(C)c1nnc(C(=O)O)s1 +501090,CC(C)(C)c1nnc(C(=O)O)s1,187.05357,[M+H]+,20.0,val,CC(C)(C)c1nnc(C(=O)O)s1 +501091,Cc1c(C(=O)O)sc(N(C)C)n1,187.05357,[M+H]+,20.0,val,Cc1nc(N(C)C)sc1C(=O)O +501092,Cc1c(C(=O)O)sc(N(C)C)n1,187.05357,[M+H]+,20.0,val,Cc1nc(N(C)C)sc1C(=O)O +501093,Cc1c(C(=O)O)sc(N(C)C)n1,187.05357,[M+H]+,60.0,val,Cc1nc(N(C)C)sc1C(=O)O +501094,Cc1c(C(=O)O)sc(N(C)C)n1,187.05357,[M+H]+,20.0,val,Cc1nc(N(C)C)sc1C(=O)O +501095,Cc1c(C(=O)O)sc(N(C)C)n1,187.05357,[M+H]+,45.0,val,Cc1nc(N(C)C)sc1C(=O)O +501096,Cc1c(C(=O)O)sc(N(C)C)n1,187.05357,[M+H]+,60.0,val,Cc1nc(N(C)C)sc1C(=O)O +501097,Cc1c(C(=O)O)sc(N(C)C)n1,187.05357,[M+H]+,20.0,val,Cc1nc(N(C)C)sc1C(=O)O +501098,Cc1c(C(=O)O)sc(N(C)C)n1,187.05357,[M+H]+,45.0,val,Cc1nc(N(C)C)sc1C(=O)O +501099,CCNc1nc(C)c(C(=O)O)s1,187.05357,[M+H]+,20.0,val,CCNc1nc(C)c(C(=O)O)s1 +501100,CCNc1nc(C)c(C(=O)O)s1,187.05357,[M+H]+,20.0,val,CCNc1nc(C)c(C(=O)O)s1 +501101,CCNc1nc(C)c(C(=O)O)s1,187.05357,[M+H]+,60.0,val,CCNc1nc(C)c(C(=O)O)s1 +501102,CCNc1nc(C)c(C(=O)O)s1,187.05357,[M+H]+,20.0,val,CCNc1nc(C)c(C(=O)O)s1 +501103,CCNc1nc(C)c(C(=O)O)s1,187.05357,[M+H]+,45.0,val,CCNc1nc(C)c(C(=O)O)s1 +501104,CCNc1nc(C)c(C(=O)O)s1,187.05357,[M+H]+,60.0,val,CCNc1nc(C)c(C(=O)O)s1 +501105,CCNc1nc(C)c(C(=O)O)s1,187.05357,[M+H]+,20.0,val,CCNc1nc(C)c(C(=O)O)s1 +501106,CCNc1nc(C)c(C(=O)O)s1,187.05357,[M+H]+,45.0,val,CCNc1nc(C)c(C(=O)O)s1 +501107,Cc1csc(NC(C)C(=O)O)n1,187.05357,[M+H]+,20.0,val,Cc1csc(NC(C)C(=O)O)n1 +501108,Cc1csc(NC(C)C(=O)O)n1,187.05357,[M+H]+,20.0,val,Cc1csc(NC(C)C(=O)O)n1 +501109,Cc1csc(NC(C)C(=O)O)n1,187.05357,[M+H]+,60.0,val,Cc1csc(NC(C)C(=O)O)n1 +501110,Cc1csc(NC(C)C(=O)O)n1,187.05357,[M+H]+,20.0,val,Cc1csc(NC(C)C(=O)O)n1 +501111,Cc1csc(NC(C)C(=O)O)n1,187.05357,[M+H]+,45.0,val,Cc1csc(NC(C)C(=O)O)n1 +501112,CC(C)c1c(C(=O)O)nc(N)s1,169.04301,[M+H-H2O]+,20.0,val,CC(C)c1sc(N)nc1C(=O)O +501113,CC(C)c1c(C(=O)O)nc(N)s1,169.04301,[M+H-H2O]+,20.0,val,CC(C)c1sc(N)nc1C(=O)O +501114,CC(C)c1c(C(=O)O)nc(N)s1,169.04301,[M+H-H2O]+,60.0,val,CC(C)c1sc(N)nc1C(=O)O +501115,CC(C)c1c(C(=O)O)nc(N)s1,169.04301,[M+H-H2O]+,30.0,val,CC(C)c1sc(N)nc1C(=O)O +501116,CC(C)c1c(C(=O)O)nc(N)s1,169.04301,[M+H-H2O]+,20.0,val,CC(C)c1sc(N)nc1C(=O)O +501117,CC(C)c1c(C(=O)O)nc(N)s1,169.04301,[M+H-H2O]+,60.0,val,CC(C)c1sc(N)nc1C(=O)O +501118,CC(C)c1c(C(=O)O)nc(N)s1,169.04301,[M+H-H2O]+,30.0,val,CC(C)c1sc(N)nc1C(=O)O +501119,CC(C)c1c(C(=O)O)nc(N)s1,169.04301,[M+H-H2O]+,20.0,val,CC(C)c1sc(N)nc1C(=O)O +501120,CC(C)c1c(C(=O)O)nc(N)s1,187.05357,[M+H]+,20.0,val,CC(C)c1sc(N)nc1C(=O)O +501121,CC(C)c1c(C(=O)O)nc(N)s1,187.05357,[M+H]+,20.0,val,CC(C)c1sc(N)nc1C(=O)O +501122,CC(C)c1c(C(=O)O)nc(N)s1,187.05357,[M+H]+,60.0,val,CC(C)c1sc(N)nc1C(=O)O +501123,CC(C)c1c(C(=O)O)nc(N)s1,187.05357,[M+H]+,30.0,val,CC(C)c1sc(N)nc1C(=O)O +501124,CC(C)c1c(C(=O)O)nc(N)s1,187.05357,[M+H]+,20.0,val,CC(C)c1sc(N)nc1C(=O)O +501125,CC(C)c1c(C(=O)O)nc(N)s1,187.05357,[M+H]+,60.0,val,CC(C)c1sc(N)nc1C(=O)O +501126,CC(C)c1c(C(=O)O)nc(N)s1,187.05357,[M+H]+,30.0,val,CC(C)c1sc(N)nc1C(=O)O +501127,CC(C)c1c(C(=O)O)nc(N)s1,187.05357,[M+H]+,20.0,val,CC(C)c1sc(N)nc1C(=O)O +501128,NCc1ccc(S(N)(=O)=O)cc1,187.05357,[M+H]+,15.0,val,NCc1ccc(S(N)(=O)=O)cc1 +501129,NCc1ccc(S(N)(=O)=O)cc1,187.05357,[M+H]+,15.0,val,NCc1ccc(S(N)(=O)=O)cc1 +501130,NCc1ccc(S(N)(=O)=O)cc1,187.05357,[M+H]+,20.0,val,NCc1ccc(S(N)(=O)=O)cc1 +501131,NCc1ccc(S(N)(=O)=O)cc1,187.05357,[M+H]+,60.0,val,NCc1ccc(S(N)(=O)=O)cc1 +501132,NCc1ccc(S(N)(=O)=O)cc1,187.05357,[M+H]+,15.0,val,NCc1ccc(S(N)(=O)=O)cc1 +501133,CCOC(=O)n1ccn(C)c1=S,187.05357,[M+H]+,20.0,val,CCOC(=O)n1ccn(C)c1=S +501134,CCOC(=O)n1ccn(C)c1=S,187.05357,[M+H]+,20.0,val,CCOC(=O)n1ccn(C)c1=S +501135,CCOC(=O)n1ccn(C)c1=S,187.05357,[M+H]+,60.0,val,CCOC(=O)n1ccn(C)c1=S +501136,CCOC(=O)n1ccn(C)c1=S,187.05357,[M+H]+,30.0,val,CCOC(=O)n1ccn(C)c1=S +501137,CCOC(=O)n1ccn(C)c1=S,187.05357,[M+H]+,20.0,val,CCOC(=O)n1ccn(C)c1=S +501138,NCc1ccc(S(N)(=O)=O)cc1,187.05357,[M+H]+,15.0,val,NCc1ccc(S(N)(=O)=O)cc1 +501139,NCc1ccc(S(N)(=O)=O)cc1,187.05357,[M+H]+,15.0,val,NCc1ccc(S(N)(=O)=O)cc1 +501140,NCc1ccc(S(N)(=O)=O)cc1,187.05357,[M+H]+,20.0,val,NCc1ccc(S(N)(=O)=O)cc1 +501141,NCc1ccc(S(N)(=O)=O)cc1,187.05357,[M+H]+,60.0,val,NCc1ccc(S(N)(=O)=O)cc1 +501142,NCc1ccc(S(N)(=O)=O)cc1,187.05357,[M+H]+,15.0,val,NCc1ccc(S(N)(=O)=O)cc1 +501143,NCc1ccc(S(N)(=O)=O)cc1,187.05357,[M+H]+,20.0,val,NCc1ccc(S(N)(=O)=O)cc1 +501144,NCc1ccc(S(N)(=O)=O)cc1,187.05357,[M+H]+,20.0,val,NCc1ccc(S(N)(=O)=O)cc1 +501145,NCc1ccc(S(N)(=O)=O)cc1,187.05357,[M+H]+,60.0,val,NCc1ccc(S(N)(=O)=O)cc1 +501146,NCc1ccc(S(N)(=O)=O)cc1,187.05357,[M+H]+,15.0,val,NCc1ccc(S(N)(=O)=O)cc1 +501147,NCc1ccc(S(N)(=O)=O)cc1,187.05357,[M+H]+,20.0,val,NCc1ccc(S(N)(=O)=O)cc1 +501148,CCOC(=O)n1ccn(C)c1=S,187.05357,[M+H]+,20.0,val,CCOC(=O)n1ccn(C)c1=S +501149,CCOC(=O)n1ccn(C)c1=S,187.05357,[M+H]+,20.0,val,CCOC(=O)n1ccn(C)c1=S +501150,CCOC(=O)n1ccn(C)c1=S,187.05357,[M+H]+,60.0,val,CCOC(=O)n1ccn(C)c1=S +501151,CCOC(=O)n1ccn(C)c1=S,187.05357,[M+H]+,30.0,val,CCOC(=O)n1ccn(C)c1=S +501152,CCOC(=O)n1ccn(C)c1=S,187.05357,[M+H]+,20.0,val,CCOC(=O)n1ccn(C)c1=S +501153,NCc1ccc(S(N)(=O)=O)cc1,187.05357,[M+H]+,20.0,val,NCc1ccc(S(N)(=O)=O)cc1 +501154,NCc1ccc(S(N)(=O)=O)cc1,187.05357,[M+H]+,20.0,val,NCc1ccc(S(N)(=O)=O)cc1 +501155,NCc1ccc(S(N)(=O)=O)cc1,187.05357,[M+H]+,60.0,val,NCc1ccc(S(N)(=O)=O)cc1 +501156,NCc1ccc(S(N)(=O)=O)cc1,187.05357,[M+H]+,15.0,val,NCc1ccc(S(N)(=O)=O)cc1 +501157,NCc1ccc(S(N)(=O)=O)cc1,187.05357,[M+H]+,20.0,val,NCc1ccc(S(N)(=O)=O)cc1 +501158,NCCSSc1ccccn1,187.03582,[M+H]+,30.0,val,NCCSSc1ccccn1 +501159,NCCSSc1ccccn1,187.03582,[M+H]+,30.0,val,NCCSSc1ccccn1 +501160,NCCSSc1ccccn1,187.03582,[M+H]+,20.0,val,NCCSSc1ccccn1 +501161,NCCSSc1ccccn1,187.03582,[M+H]+,60.0,val,NCCSSc1ccccn1 +501162,NCCSSc1ccccn1,187.03582,[M+H]+,30.0,val,NCCSSc1ccccn1 +501163,CC(=O)N[C@@H](CCC(N)=O)C(=O)O,187.07243,[M-H]-,20.0,val,CC(=O)N[C@@H](CCC(N)=O)C(=O)O +501164,CC(=O)N[C@@H](CCC(N)=O)C(=O)O,187.07243,[M-H]-,20.0,val,CC(=O)N[C@@H](CCC(N)=O)C(=O)O +501165,CC(=O)N[C@@H](CCC(N)=O)C(=O)O,187.07243,[M-H]-,60.0,val,CC(=O)N[C@@H](CCC(N)=O)C(=O)O +501166,CC(=O)N[C@@H](CCC(N)=O)C(=O)O,187.07243,[M-H]-,30.0,val,CC(=O)N[C@@H](CCC(N)=O)C(=O)O +501167,CC(=O)N[C@@H](CCC(N)=O)C(=O)O,187.07243,[M-H]-,20.0,val,CC(=O)N[C@@H](CCC(N)=O)C(=O)O +501168,CC(=O)N[C@@H](CCC(N)=O)C(=O)O,189.08698,[M+H]+,20.0,val,CC(=O)N[C@@H](CCC(N)=O)C(=O)O +501169,CC(=O)N[C@@H](CCC(N)=O)C(=O)O,189.08698,[M+H]+,20.0,val,CC(=O)N[C@@H](CCC(N)=O)C(=O)O +501170,CC(=O)N[C@@H](CCC(N)=O)C(=O)O,189.08698,[M+H]+,60.0,val,CC(=O)N[C@@H](CCC(N)=O)C(=O)O +501171,CC(=O)N[C@@H](CCC(N)=O)C(=O)O,189.08698,[M+H]+,15.0,val,CC(=O)N[C@@H](CCC(N)=O)C(=O)O +501172,CC(=O)N[C@@H](CCC(N)=O)C(=O)O,189.08698,[M+H]+,20.0,val,CC(=O)N[C@@H](CCC(N)=O)C(=O)O +501173,CC(=O)N[C@@H](CCC(N)=O)C(=O)O,187.07243,[M-H]-,20.0,val,CC(=O)N[C@@H](CCC(N)=O)C(=O)O +501174,CC(=O)N[C@@H](CCC(N)=O)C(=O)O,187.07243,[M-H]-,20.0,val,CC(=O)N[C@@H](CCC(N)=O)C(=O)O +501175,CC(=O)N[C@@H](CCC(N)=O)C(=O)O,187.07243,[M-H]-,60.0,val,CC(=O)N[C@@H](CCC(N)=O)C(=O)O +501176,CC(=O)N[C@@H](CCC(N)=O)C(=O)O,187.07243,[M-H]-,30.0,val,CC(=O)N[C@@H](CCC(N)=O)C(=O)O +501177,CC(=O)N[C@@H](CCC(N)=O)C(=O)O,187.07243,[M-H]-,20.0,val,CC(=O)N[C@@H](CCC(N)=O)C(=O)O +501178,CC(=O)N[C@@H](CCC(N)=O)C(=O)O,187.07243,[M-H]-,60.0,val,CC(=O)N[C@@H](CCC(N)=O)C(=O)O +501179,CC(=O)N[C@@H](CCC(N)=O)C(=O)O,187.07243,[M-H]-,30.0,val,CC(=O)N[C@@H](CCC(N)=O)C(=O)O +501180,CC(=O)N[C@@H](CCC(N)=O)C(=O)O,187.07243,[M-H]-,20.0,val,CC(=O)N[C@@H](CCC(N)=O)C(=O)O +501181,CC(=O)N[C@@H](CCC(N)=O)C(=O)O,189.08698,[M+H]+,20.0,val,CC(=O)N[C@@H](CCC(N)=O)C(=O)O +501182,CC(=O)N[C@@H](CCC(N)=O)C(=O)O,189.08698,[M+H]+,20.0,val,CC(=O)N[C@@H](CCC(N)=O)C(=O)O +501183,CC(=O)N[C@@H](CCC(N)=O)C(=O)O,189.08698,[M+H]+,60.0,val,CC(=O)N[C@@H](CCC(N)=O)C(=O)O +501184,CC(=O)N[C@@H](CCC(N)=O)C(=O)O,189.08698,[M+H]+,15.0,val,CC(=O)N[C@@H](CCC(N)=O)C(=O)O +501185,CC(=O)N[C@@H](CCC(N)=O)C(=O)O,189.08698,[M+H]+,20.0,val,CC(=O)N[C@@H](CCC(N)=O)C(=O)O +501186,CC(=O)N[C@@H](CCC(N)=O)C(=O)O,211.06893,[M+Na]+,20.0,val,CC(=O)N[C@@H](CCC(N)=O)C(=O)O +501187,CC(=O)N[C@@H](CCC(N)=O)C(=O)O,211.06893,[M+Na]+,60.0,val,CC(=O)N[C@@H](CCC(N)=O)C(=O)O +501188,CC(=O)N[C@@H](CCC(N)=O)C(=O)O,211.06893,[M+Na]+,30.0,val,CC(=O)N[C@@H](CCC(N)=O)C(=O)O +501189,CC(=O)N[C@@H](CCC(N)=O)C(=O)O,211.06893,[M+Na]+,20.0,val,CC(=O)N[C@@H](CCC(N)=O)C(=O)O +501190,CC1CN(C(C)C(=O)O)C1,144.1019,[M+H]+,20.0,val,CC1CN(C(C)C(=O)O)C1 +501191,CC1CN(C(C)C(=O)O)C1,144.1019,[M+H]+,20.0,val,CC1CN(C(C)C(=O)O)C1 +501192,CC1CN(C(C)C(=O)O)C1,144.1019,[M+H]+,60.0,val,CC1CN(C(C)C(=O)O)C1 +501193,CC1CN(C(C)C(=O)O)C1,144.1019,[M+H]+,30.0,val,CC1CN(C(C)C(=O)O)C1 +501194,CC1CN(C(C)C(=O)O)C1,144.1019,[M+H]+,20.0,val,CC1CN(C(C)C(=O)O)C1 +501195,CC1CN(C(C)C(=O)O)C1,144.1019,[M+H]+,60.0,val,CC1CN(C(C)C(=O)O)C1 +501196,CC1CN(C(C)C(=O)O)C1,144.1019,[M+H]+,30.0,val,CC1CN(C(C)C(=O)O)C1 +501197,CC1CN(C(C)C(=O)O)C1,144.1019,[M+H]+,20.0,val,CC1CN(C(C)C(=O)O)C1 +501198,NC(C(=O)O)C1CCCC1,144.1019,[M+H]+,20.0,val,NC(C(=O)O)C1CCCC1 +501199,NC(C(=O)O)C1CCCC1,144.1019,[M+H]+,20.0,val,NC(C(=O)O)C1CCCC1 +501200,NC(C(=O)O)C1CCCC1,144.1019,[M+H]+,15.0,val,NC(C(=O)O)C1CCCC1 +501201,NC(C(=O)O)C1CCCC1,144.1019,[M+H]+,60.0,val,NC(C(=O)O)C1CCCC1 +501202,NC(C(=O)O)C1CCCC1,144.1019,[M+H]+,30.0,val,NC(C(=O)O)C1CCCC1 +501203,NC(C(=O)O)C1CCCC1,144.1019,[M+H]+,20.0,val,NC(C(=O)O)C1CCCC1 +501204,NC(C(=O)O)C1CCCC1,144.1019,[M+H]+,60.0,val,NC(C(=O)O)C1CCCC1 +501205,NC(C(=O)O)C1CCCC1,144.1019,[M+H]+,20.0,val,NC(C(=O)O)C1CCCC1 +501206,CC1(C(=O)O)CCCNC1,144.1019,[M+H]+,20.0,val,CC1(C(=O)O)CCCNC1 +501207,CC1(C(=O)O)CCCNC1,144.1019,[M+H]+,20.0,val,CC1(C(=O)O)CCCNC1 +501208,CC1(C(=O)O)CCCNC1,144.1019,[M+H]+,30.0,val,CC1(C(=O)O)CCCNC1 +501209,CC1(C(=O)O)CCCNC1,144.1019,[M+H]+,60.0,val,CC1(C(=O)O)CCCNC1 +501210,CC1(C(=O)O)CCCNC1,144.1019,[M+H]+,20.0,val,CC1(C(=O)O)CCCNC1 +501211,CC1(C(=O)O)CCCNC1,144.1019,[M+H]+,45.0,val,CC1(C(=O)O)CCCNC1 +501212,CC1(C(=O)O)CCCNC1,144.1019,[M+H]+,60.0,val,CC1(C(=O)O)CCCNC1 +501213,CC1(C(=O)O)CCCNC1,144.1019,[M+H]+,20.0,val,CC1(C(=O)O)CCCNC1 +501214,CC1CCNC(C(=O)O)C1,144.1019,[M+H]+,20.0,val,CC1CCNC(C(=O)O)C1 +501215,CC1CCNC(C(=O)O)C1,144.1019,[M+H]+,20.0,val,CC1CCNC(C(=O)O)C1 +501216,CC1CCNC(C(=O)O)C1,144.1019,[M+H]+,60.0,val,CC1CCNC(C(=O)O)C1 +501217,CC1CCNC(C(=O)O)C1,144.1019,[M+H]+,30.0,val,CC1CCNC(C(=O)O)C1 +501218,CC1CCNC(C(=O)O)C1,144.1019,[M+H]+,20.0,val,CC1CCNC(C(=O)O)C1 +501219,CC1CCNC(C(=O)O)C1,144.1019,[M+H]+,60.0,val,CC1CCNC(C(=O)O)C1 +501220,CC1CCNC(C(=O)O)C1,144.1019,[M+H]+,30.0,val,CC1CCNC(C(=O)O)C1 +501221,CC1CCNC(C(=O)O)C1,144.1019,[M+H]+,20.0,val,CC1CCNC(C(=O)O)C1 +501222,NC1(C(=O)O)CCCCC1,144.1019,[M+H]+,20.0,val,NC1(C(=O)O)CCCCC1 +501223,NC1(C(=O)O)CCCCC1,144.1019,[M+H]+,20.0,val,NC1(C(=O)O)CCCCC1 +501224,NC1(C(=O)O)CCCCC1,144.1019,[M+H]+,60.0,val,NC1(C(=O)O)CCCCC1 +501225,NC1(C(=O)O)CCCCC1,144.1019,[M+H]+,30.0,val,NC1(C(=O)O)CCCCC1 +501226,NC1(C(=O)O)CCCCC1,144.1019,[M+H]+,20.0,val,NC1(C(=O)O)CCCCC1 +501227,CC(C1CC1)C(N)C(=O)O,144.1019,[M+H]+,20.0,val,CC(C1CC1)C(N)C(=O)O +501228,CC(C1CC1)C(N)C(=O)O,144.1019,[M+H]+,20.0,val,CC(C1CC1)C(N)C(=O)O +501229,CC(C1CC1)C(N)C(=O)O,144.1019,[M+H]+,60.0,val,CC(C1CC1)C(N)C(=O)O +501230,CC(C1CC1)C(N)C(=O)O,144.1019,[M+H]+,15.0,val,CC(C1CC1)C(N)C(=O)O +501231,CC(C1CC1)C(N)C(=O)O,144.1019,[M+H]+,20.0,val,CC(C1CC1)C(N)C(=O)O +501232,CCC1NCCC1C(=O)O,126.09134,[M+H-H2O]+,20.0,val,CCC1NCCC1C(=O)O +501233,CCC1NCCC1C(=O)O,126.09134,[M+H-H2O]+,20.0,val,CCC1NCCC1C(=O)O +501234,CCC1NCCC1C(=O)O,126.09134,[M+H-H2O]+,60.0,val,CCC1NCCC1C(=O)O +501235,CCC1NCCC1C(=O)O,126.09134,[M+H-H2O]+,30.0,val,CCC1NCCC1C(=O)O +501236,CCC1NCCC1C(=O)O,126.09134,[M+H-H2O]+,20.0,val,CCC1NCCC1C(=O)O +501237,CCC1NCCC1C(=O)O,144.1019,[M+H]+,20.0,val,CCC1NCCC1C(=O)O +501238,CCC1NCCC1C(=O)O,144.1019,[M+H]+,20.0,val,CCC1NCCC1C(=O)O +501239,CCC1NCCC1C(=O)O,144.1019,[M+H]+,60.0,val,CCC1NCCC1C(=O)O +501240,CCC1NCCC1C(=O)O,144.1019,[M+H]+,30.0,val,CCC1NCCC1C(=O)O +501241,CCC1NCCC1C(=O)O,144.1019,[M+H]+,20.0,val,CCC1NCCC1C(=O)O +501242,CCC1NCCC1C(=O)O,144.1019,[M+H]+,60.0,val,CCC1NCCC1C(=O)O +501243,CCC1NCCC1C(=O)O,144.1019,[M+H]+,30.0,val,CCC1NCCC1C(=O)O +501244,CCC1NCCC1C(=O)O,144.1019,[M+H]+,20.0,val,CCC1NCCC1C(=O)O +501245,NCC1(C(=O)O)CCCC1,126.09134,[M+H-H2O]+,30.0,val,NCC1(C(=O)O)CCCC1 +501246,NCC1(C(=O)O)CCCC1,126.09134,[M+H-H2O]+,30.0,val,NCC1(C(=O)O)CCCC1 +501247,NCC1(C(=O)O)CCCC1,126.09134,[M+H-H2O]+,20.0,val,NCC1(C(=O)O)CCCC1 +501248,NCC1(C(=O)O)CCCC1,126.09134,[M+H-H2O]+,60.0,val,NCC1(C(=O)O)CCCC1 +501249,NCC1(C(=O)O)CCCC1,126.09134,[M+H-H2O]+,30.0,val,NCC1(C(=O)O)CCCC1 +501250,NCC1(C(=O)O)CCCC1,144.1019,[M+H]+,20.0,val,NCC1(C(=O)O)CCCC1 +501251,NCC1(C(=O)O)CCCC1,144.1019,[M+H]+,20.0,val,NCC1(C(=O)O)CCCC1 +501252,NCC1(C(=O)O)CCCC1,144.1019,[M+H]+,15.0,val,NCC1(C(=O)O)CCCC1 +501253,NCC1(C(=O)O)CCCC1,144.1019,[M+H]+,60.0,val,NCC1(C(=O)O)CCCC1 +501254,NCC1(C(=O)O)CCCC1,144.1019,[M+H]+,30.0,val,NCC1(C(=O)O)CCCC1 +501255,NCC1(C(=O)O)CCCC1,144.1019,[M+H]+,20.0,val,NCC1(C(=O)O)CCCC1 +501256,NCC1(C(=O)O)CCCC1,144.1019,[M+H]+,60.0,val,NCC1(C(=O)O)CCCC1 +501257,NCC1(C(=O)O)CCCC1,144.1019,[M+H]+,20.0,val,NCC1(C(=O)O)CCCC1 +501258,CC1NCCCC1C(=O)O,126.09134,[M+H-H2O]+,30.0,val,CC1NCCCC1C(=O)O +501259,CC1NCCCC1C(=O)O,126.09134,[M+H-H2O]+,30.0,val,CC1NCCCC1C(=O)O +501260,CC1NCCCC1C(=O)O,126.09134,[M+H-H2O]+,60.0,val,CC1NCCCC1C(=O)O +501261,CC1NCCCC1C(=O)O,126.09134,[M+H-H2O]+,20.0,val,CC1NCCCC1C(=O)O +501262,CC1NCCCC1C(=O)O,126.09134,[M+H-H2O]+,30.0,val,CC1NCCCC1C(=O)O +501263,CC1NCCCC1C(=O)O,144.1019,[M+H]+,20.0,val,CC1NCCCC1C(=O)O +501264,CC1NCCCC1C(=O)O,144.1019,[M+H]+,20.0,val,CC1NCCCC1C(=O)O +501265,CC1NCCCC1C(=O)O,144.1019,[M+H]+,30.0,val,CC1NCCCC1C(=O)O +501266,CC1NCCCC1C(=O)O,144.1019,[M+H]+,60.0,val,CC1NCCCC1C(=O)O +501267,CC1NCCCC1C(=O)O,144.1019,[M+H]+,20.0,val,CC1NCCCC1C(=O)O +501268,CC1NCCCC1C(=O)O,144.1019,[M+H]+,45.0,val,CC1NCCCC1C(=O)O +501269,CC1NCCCC1C(=O)O,144.1019,[M+H]+,60.0,val,CC1NCCCC1C(=O)O +501270,CC1NCCCC1C(=O)O,144.1019,[M+H]+,20.0,val,CC1NCCCC1C(=O)O +501271,O=C(O)C1CCCCCN1,144.1019,[M+H]+,20.0,val,O=C(O)C1CCCCCN1 +501272,O=C(O)C1CCCCCN1,144.1019,[M+H]+,20.0,val,O=C(O)C1CCCCCN1 +501273,O=C(O)C1CCCCCN1,144.1019,[M+H]+,30.0,val,O=C(O)C1CCCCCN1 +501274,O=C(O)C1CCCCCN1,144.1019,[M+H]+,60.0,val,O=C(O)C1CCCCCN1 +501275,O=C(O)C1CCCCCN1,144.1019,[M+H]+,15.0,val,O=C(O)C1CCCCCN1 +501276,O=C(O)C1CCCCCN1,144.1019,[M+H]+,20.0,val,O=C(O)C1CCCCCN1 +501277,O=C(O)C1CCCCCN1,144.1019,[M+H]+,60.0,val,O=C(O)C1CCCCCN1 +501278,O=C(O)C1CCCCCN1,144.1019,[M+H]+,20.0,val,O=C(O)C1CCCCCN1 +501279,CN1CCCC[C@H]1C(=O)O,144.1019,[M+H]+,20.0,val,CN1CCCC[C@H]1C(=O)O +501280,CN1CCCC[C@H]1C(=O)O,144.1019,[M+H]+,20.0,val,CN1CCCC[C@H]1C(=O)O +501281,CN1CCCC[C@H]1C(=O)O,144.1019,[M+H]+,60.0,val,CN1CCCC[C@H]1C(=O)O +501282,CN1CCCC[C@H]1C(=O)O,144.1019,[M+H]+,15.0,val,CN1CCCC[C@H]1C(=O)O +501283,CN1CCCC[C@H]1C(=O)O,144.1019,[M+H]+,20.0,val,CN1CCCC[C@H]1C(=O)O +501284,O=C(O)CNC1CCCC1,144.1019,[M+H]+,20.0,val,O=C(O)CNC1CCCC1 +501285,O=C(O)CNC1CCCC1,144.1019,[M+H]+,20.0,val,O=C(O)CNC1CCCC1 +501286,O=C(O)CNC1CCCC1,144.1019,[M+H]+,60.0,val,O=C(O)CNC1CCCC1 +501287,O=C(O)CNC1CCCC1,144.1019,[M+H]+,30.0,val,O=C(O)CNC1CCCC1 +501288,O=C(O)CNC1CCCC1,144.1019,[M+H]+,20.0,val,O=C(O)CNC1CCCC1 +501289,NC(CC1CCC1)C(=O)O,144.1019,[M+H]+,20.0,val,NC(CC1CCC1)C(=O)O +501290,NC(CC1CCC1)C(=O)O,144.1019,[M+H]+,20.0,val,NC(CC1CCC1)C(=O)O +501291,NC(CC1CCC1)C(=O)O,144.1019,[M+H]+,60.0,val,NC(CC1CCC1)C(=O)O +501292,NC(CC1CCC1)C(=O)O,144.1019,[M+H]+,15.0,val,NC(CC1CCC1)C(=O)O +501293,NC(CC1CCC1)C(=O)O,144.1019,[M+H]+,20.0,val,NC(CC1CCC1)C(=O)O +501294,NC(CC1CCC1)C(=O)O,144.1019,[M+H]+,60.0,val,NC(CC1CCC1)C(=O)O +501295,NC(CC1CCC1)C(=O)O,144.1019,[M+H]+,15.0,val,NC(CC1CCC1)C(=O)O +501296,NC(CC1CCC1)C(=O)O,144.1019,[M+H]+,20.0,val,NC(CC1CCC1)C(=O)O +501297,CN1CCCC[C@@H]1C(=O)O,144.1019,[M+H]+,20.0,val,CN1CCCC[C@@H]1C(=O)O +501298,CN1CCCC[C@@H]1C(=O)O,144.1019,[M+H]+,20.0,val,CN1CCCC[C@@H]1C(=O)O +501299,CN1CCCC[C@@H]1C(=O)O,144.1019,[M+H]+,60.0,val,CN1CCCC[C@@H]1C(=O)O +501300,CN1CCCC[C@@H]1C(=O)O,144.1019,[M+H]+,30.0,val,CN1CCCC[C@@H]1C(=O)O +501301,CN1CCCC[C@@H]1C(=O)O,144.1019,[M+H]+,20.0,val,CN1CCCC[C@@H]1C(=O)O +501302,CN1CCCC[C@@H]1C(=O)O,144.1019,[M+H]+,60.0,val,CN1CCCC[C@@H]1C(=O)O +501303,CN1CCCC[C@@H]1C(=O)O,144.1019,[M+H]+,30.0,val,CN1CCCC[C@@H]1C(=O)O +501304,CN1CCCC[C@@H]1C(=O)O,144.1019,[M+H]+,20.0,val,CN1CCCC[C@@H]1C(=O)O +501305,CN(CC(=O)O)C1CCC1,144.1019,[M+H]+,20.0,val,CN(CC(=O)O)C1CCC1 +501306,CN(CC(=O)O)C1CCC1,144.1019,[M+H]+,20.0,val,CN(CC(=O)O)C1CCC1 +501307,CN(CC(=O)O)C1CCC1,144.1019,[M+H]+,60.0,val,CN(CC(=O)O)C1CCC1 +501308,CN(CC(=O)O)C1CCC1,144.1019,[M+H]+,30.0,val,CN(CC(=O)O)C1CCC1 +501309,CN(CC(=O)O)C1CCC1,144.1019,[M+H]+,20.0,val,CN(CC(=O)O)C1CCC1 +501310,CN(CC(=O)O)C1CCC1,144.1019,[M+H]+,60.0,val,CN(CC(=O)O)C1CCC1 +501311,CN(CC(=O)O)C1CCC1,144.1019,[M+H]+,30.0,val,CN(CC(=O)O)C1CCC1 +501312,CN(CC(=O)O)C1CCC1,144.1019,[M+H]+,20.0,val,CN(CC(=O)O)C1CCC1 +501313,C=C(C)C(=O)NCC(C)O,126.09134,[M+H-H2O]+,20.0,val,C=C(C)C(=O)NCC(C)O +501314,C=C(C)C(=O)NCC(C)O,126.09134,[M+H-H2O]+,20.0,val,C=C(C)C(=O)NCC(C)O +501315,C=C(C)C(=O)NCC(C)O,126.09134,[M+H-H2O]+,60.0,val,C=C(C)C(=O)NCC(C)O +501316,C=C(C)C(=O)NCC(C)O,126.09134,[M+H-H2O]+,30.0,val,C=C(C)C(=O)NCC(C)O +501317,C=C(C)C(=O)NCC(C)O,126.09134,[M+H-H2O]+,20.0,val,C=C(C)C(=O)NCC(C)O +501318,C=C(C)C(=O)NCC(C)O,144.1019,[M+H]+,20.0,val,C=C(C)C(=O)NCC(C)O +501319,C=C(C)C(=O)NCC(C)O,144.1019,[M+H]+,20.0,val,C=C(C)C(=O)NCC(C)O +501320,C=C(C)C(=O)NCC(C)O,144.1019,[M+H]+,60.0,val,C=C(C)C(=O)NCC(C)O +501321,C=C(C)C(=O)NCC(C)O,144.1019,[M+H]+,15.0,val,C=C(C)C(=O)NCC(C)O +501322,C=C(C)C(=O)NCC(C)O,144.1019,[M+H]+,20.0,val,C=C(C)C(=O)NCC(C)O +501323,C=C(C)C(=O)NCC(C)O,144.1019,[M+H]+,60.0,val,C=C(C)C(=O)NCC(C)O +501324,C=C(C)C(=O)NCC(C)O,144.1019,[M+H]+,15.0,val,C=C(C)C(=O)NCC(C)O +501325,C=C(C)C(=O)NCC(C)O,144.1019,[M+H]+,20.0,val,C=C(C)C(=O)NCC(C)O +501326,N[C@@H](CCSC[C@H](N)C(=O)O)C(=O)O,223.0747,[M+H]+,20.0,val,N[C@@H](CCSC[C@H](N)C(=O)O)C(=O)O +501327,N[C@@H](CCSC[C@H](N)C(=O)O)C(=O)O,223.0747,[M+H]+,20.0,val,N[C@@H](CCSC[C@H](N)C(=O)O)C(=O)O +501328,N[C@@H](CCSC[C@H](N)C(=O)O)C(=O)O,223.0747,[M+H]+,60.0,val,N[C@@H](CCSC[C@H](N)C(=O)O)C(=O)O +501329,N[C@@H](CCSC[C@H](N)C(=O)O)C(=O)O,223.0747,[M+H]+,15.0,val,N[C@@H](CCSC[C@H](N)C(=O)O)C(=O)O +501330,N[C@@H](CCSC[C@H](N)C(=O)O)C(=O)O,223.0747,[M+H]+,20.0,val,N[C@@H](CCSC[C@H](N)C(=O)O)C(=O)O +501331,C[N+]1(C)CCC[C@H]1C(=O)O,144.1019,[M]+,20.0,val,C[N+]1(C)CCC[C@H]1C(=O)O +501332,C[N+]1(C)CCC[C@H]1C(=O)O,144.1019,[M]+,20.0,val,C[N+]1(C)CCC[C@H]1C(=O)O +501333,C[N+]1(C)CCC[C@H]1C(=O)O,144.1019,[M]+,60.0,val,C[N+]1(C)CCC[C@H]1C(=O)O +501334,C[N+]1(C)CCC[C@H]1C(=O)O,144.1019,[M]+,20.0,val,C[N+]1(C)CCC[C@H]1C(=O)O +501335,C[N+]1(C)CCC[C@H]1C(=O)O,144.1019,[M]+,60.0,val,C[N+]1(C)CCC[C@H]1C(=O)O +501336,C[N+]1(C)CCC[C@H]1C(=O)O,144.1019,[M]+,20.0,val,C[N+]1(C)CCC[C@H]1C(=O)O +501337,C[N+]1(C)CCC[C@H]1C(=O)O,144.1019,[M]+,20.0,val,C[N+]1(C)CCC[C@H]1C(=O)O +501338,C[N+]1(C)CCC[C@H]1C(=O)O,144.1019,[M]+,20.0,val,C[N+]1(C)CCC[C@H]1C(=O)O +501339,C[N+]1(C)CCC[C@H]1C(=O)O,144.1019,[M]+,60.0,val,C[N+]1(C)CCC[C@H]1C(=O)O +501340,C[N+]1(C)CCC[C@H]1C(=O)O,144.1019,[M]+,20.0,val,C[N+]1(C)CCC[C@H]1C(=O)O +501341,C[N+]1(C)CCC[C@H]1C(=O)O,144.1019,[M]+,60.0,val,C[N+]1(C)CCC[C@H]1C(=O)O +501342,C[N+]1(C)CCC[C@H]1C(=O)O,144.1019,[M]+,20.0,val,C[N+]1(C)CCC[C@H]1C(=O)O +501343,C[N+]1(C)CCC[C@H]1C(=O)O,144.1019,[M]+,20.0,val,C[N+]1(C)CCC[C@H]1C(=O)O +501344,C[N+]1(C)CCC[C@H]1C(=O)O,144.1019,[M]+,20.0,val,C[N+]1(C)CCC[C@H]1C(=O)O +501345,C[N+]1(C)CCC[C@H]1C(=O)O,144.1019,[M]+,60.0,val,C[N+]1(C)CCC[C@H]1C(=O)O +501346,C[N+]1(C)CCC[C@H]1C(=O)O,144.1019,[M]+,20.0,val,C[N+]1(C)CCC[C@H]1C(=O)O +501347,C[N+]1(C)CCC[C@H]1C(=O)O,144.1019,[M]+,60.0,val,C[N+]1(C)CCC[C@H]1C(=O)O +501348,NCCCCNCCCN,146.16517,[M+H]+,20.0,val,NCCCCNCCCN +501349,NCCCCNCCCN,146.16517,[M+H]+,20.0,val,NCCCCNCCCN +501350,NCCCCNCCCN,146.16517,[M+H]+,60.0,val,NCCCCNCCCN +501351,NCCCCNCCCN,146.16517,[M+H]+,15.0,val,NCCCCNCCCN +501352,NCCCCNCCCN,146.16517,[M+H]+,20.0,val,NCCCCNCCCN +501353,O=C(O)c1cc2c(ncnc2Cl)s1,212.9531,[M-H]-,20.0,val,O=C(O)c1cc2c(Cl)ncnc2s1 +501354,O=C(O)c1cc2c(ncnc2Cl)s1,212.9531,[M-H]-,20.0,val,O=C(O)c1cc2c(Cl)ncnc2s1 +501355,O=C(O)c1cc2c(ncnc2Cl)s1,212.9531,[M-H]-,15.0,val,O=C(O)c1cc2c(Cl)ncnc2s1 +501356,O=C(O)c1cc2c(ncnc2Cl)s1,212.9531,[M-H]-,60.0,val,O=C(O)c1cc2c(Cl)ncnc2s1 +501357,O=C(O)c1cc2c(ncnc2Cl)s1,212.9531,[M-H]-,20.0,val,O=C(O)c1cc2c(Cl)ncnc2s1 +501358,O=C(O)c1cnc2sccn2c1=O,178.99098,[M+H-H2O]+,30.0,val,O=C(O)c1cnc2sccn2c1=O +501359,O=C(O)c1cnc2sccn2c1=O,178.99098,[M+H-H2O]+,30.0,val,O=C(O)c1cnc2sccn2c1=O +501360,O=C(O)c1cnc2sccn2c1=O,178.99098,[M+H-H2O]+,20.0,val,O=C(O)c1cnc2sccn2c1=O +501361,O=C(O)c1cnc2sccn2c1=O,178.99098,[M+H-H2O]+,60.0,val,O=C(O)c1cnc2sccn2c1=O +501362,O=C(O)c1cnc2sccn2c1=O,178.99098,[M+H-H2O]+,30.0,val,O=C(O)c1cnc2sccn2c1=O +501363,O=C(O)c1cnc2sccn2c1=O,197.00154,[M+H]+,20.0,val,O=C(O)c1cnc2sccn2c1=O +501364,O=C(O)c1cnc2sccn2c1=O,197.00154,[M+H]+,20.0,val,O=C(O)c1cnc2sccn2c1=O +501365,O=C(O)c1cnc2sccn2c1=O,197.00154,[M+H]+,60.0,val,O=C(O)c1cnc2sccn2c1=O +501366,O=C(O)c1cnc2sccn2c1=O,197.00154,[M+H]+,20.0,val,O=C(O)c1cnc2sccn2c1=O +501367,O=C(O)c1cnc2sccn2c1=O,197.00154,[M+H]+,45.0,val,O=C(O)c1cnc2sccn2c1=O +501368,O=C(O)Cc1cc(C(F)(F)F)co1,193.0118,[M-H]-,20.0,val,O=C(O)Cc1cc(C(F)(F)F)co1 +501369,O=C(O)Cc1cc(C(F)(F)F)co1,193.0118,[M-H]-,20.0,val,O=C(O)Cc1cc(C(F)(F)F)co1 +501370,O=C(O)Cc1cc(C(F)(F)F)co1,193.0118,[M-H]-,60.0,val,O=C(O)Cc1cc(C(F)(F)F)co1 +501371,O=C(O)Cc1cc(C(F)(F)F)co1,193.0118,[M-H]-,15.0,val,O=C(O)Cc1cc(C(F)(F)F)co1 +501372,O=C(O)Cc1cc(C(F)(F)F)co1,193.0118,[M-H]-,20.0,val,O=C(O)Cc1cc(C(F)(F)F)co1 +501373,Cc1cc(C(=O)O)c(C(F)(F)F)o1,193.0118,[M-H]-,15.0,val,Cc1cc(C(=O)O)c(C(F)(F)F)o1 +501374,Cc1cc(C(=O)O)c(C(F)(F)F)o1,193.0118,[M-H]-,15.0,val,Cc1cc(C(=O)O)c(C(F)(F)F)o1 +501375,Cc1cc(C(=O)O)c(C(F)(F)F)o1,193.0118,[M-H]-,20.0,val,Cc1cc(C(=O)O)c(C(F)(F)F)o1 +501376,Cc1cc(C(=O)O)c(C(F)(F)F)o1,193.0118,[M-H]-,60.0,val,Cc1cc(C(=O)O)c(C(F)(F)F)o1 +501377,Cc1cc(C(=O)O)c(C(F)(F)F)o1,193.0118,[M-H]-,15.0,val,Cc1cc(C(=O)O)c(C(F)(F)F)o1 +501378,N#CSc1c(N)nc(N)c(SC#N)c1,224.00591,[M+H]+,20.0,val,N#CSc1cc(SC#N)c(N)nc1N +501379,N#CSc1c(N)nc(N)c(SC#N)c1,224.00591,[M+H]+,20.0,val,N#CSc1cc(SC#N)c(N)nc1N +501380,N#CSc1c(N)nc(N)c(SC#N)c1,224.00591,[M+H]+,60.0,val,N#CSc1cc(SC#N)c(N)nc1N +501381,N#CSc1c(N)nc(N)c(SC#N)c1,224.00591,[M+H]+,20.0,val,N#CSc1cc(SC#N)c(N)nc1N +501382,N#CSc1c(N)nc(N)c(SC#N)c1,224.00591,[M+H]+,45.0,val,N#CSc1cc(SC#N)c(N)nc1N +501383,COc1cc[nH]c(=O)c1C#N,149.03565,[M-H]-,20.0,val,COc1cc[nH]c(=O)c1C#N +501384,COc1cc[nH]c(=O)c1C#N,149.03565,[M-H]-,20.0,val,COc1cc[nH]c(=O)c1C#N +501385,COc1cc[nH]c(=O)c1C#N,149.03565,[M-H]-,45.0,val,COc1cc[nH]c(=O)c1C#N +501386,COc1cc[nH]c(=O)c1C#N,149.03565,[M-H]-,60.0,val,COc1cc[nH]c(=O)c1C#N +501387,COc1cc[nH]c(=O)c1C#N,149.03565,[M-H]-,20.0,val,COc1cc[nH]c(=O)c1C#N +501388,COc1cc[nH]c(=O)c1C#N,151.0502,[M+H]+,20.0,val,COc1cc[nH]c(=O)c1C#N +501389,COc1cc[nH]c(=O)c1C#N,151.0502,[M+H]+,20.0,val,COc1cc[nH]c(=O)c1C#N +501390,COc1cc[nH]c(=O)c1C#N,151.0502,[M+H]+,45.0,val,COc1cc[nH]c(=O)c1C#N +501391,COc1cc[nH]c(=O)c1C#N,151.0502,[M+H]+,60.0,val,COc1cc[nH]c(=O)c1C#N +501392,COc1cc[nH]c(=O)c1C#N,151.0502,[M+H]+,20.0,val,COc1cc[nH]c(=O)c1C#N +501393,CCc1c(Br)cc(C(=O)O)s1,232.92774,[M-H]-,20.0,val,CCc1sc(C(=O)O)cc1Br +501394,CCc1c(Br)cc(C(=O)O)s1,232.92774,[M-H]-,20.0,val,CCc1sc(C(=O)O)cc1Br +501395,CCc1c(Br)cc(C(=O)O)s1,232.92774,[M-H]-,60.0,val,CCc1sc(C(=O)O)cc1Br +501396,CCc1c(Br)cc(C(=O)O)s1,232.92774,[M-H]-,15.0,val,CCc1sc(C(=O)O)cc1Br +501397,CCc1c(Br)cc(C(=O)O)s1,232.92774,[M-H]-,20.0,val,CCc1sc(C(=O)O)cc1Br +501398,Cc1c(Cl)c(C(F)F)nn1CC(=O)O,223.00914,[M-H]-,20.0,val,Cc1c(Cl)c(C(F)F)nn1CC(=O)O +501399,Cc1c(Cl)c(C(F)F)nn1CC(=O)O,223.00914,[M-H]-,20.0,val,Cc1c(Cl)c(C(F)F)nn1CC(=O)O +501400,Cc1c(Cl)c(C(F)F)nn1CC(=O)O,223.00914,[M-H]-,60.0,val,Cc1c(Cl)c(C(F)F)nn1CC(=O)O +501401,Cc1c(Cl)c(C(F)F)nn1CC(=O)O,223.00914,[M-H]-,15.0,val,Cc1c(Cl)c(C(F)F)nn1CC(=O)O +501402,Cc1c(Cl)c(C(F)F)nn1CC(=O)O,223.00914,[M-H]-,20.0,val,Cc1c(Cl)c(C(F)F)nn1CC(=O)O +501403,Cc1c(Cl)c(C(F)F)nn1CC(=O)O,223.00914,[M-H]-,60.0,val,Cc1c(Cl)c(C(F)F)nn1CC(=O)O +501404,Cc1c(Cl)c(C(F)F)nn1CC(=O)O,223.00914,[M-H]-,15.0,val,Cc1c(Cl)c(C(F)F)nn1CC(=O)O +501405,Cc1c(Cl)c(C(F)F)nn1CC(=O)O,223.00914,[M-H]-,20.0,val,Cc1c(Cl)c(C(F)F)nn1CC(=O)O +501406,NS(=O)(=O)c1ccc(C(=O)O)cc1,200.0023,[M-H]-,20.0,val,NS(=O)(=O)c1ccc(C(=O)O)cc1 +501407,NS(=O)(=O)c1ccc(C(=O)O)cc1,200.0023,[M-H]-,20.0,val,NS(=O)(=O)c1ccc(C(=O)O)cc1 +501408,NS(=O)(=O)c1ccc(C(=O)O)cc1,200.0023,[M-H]-,60.0,val,NS(=O)(=O)c1ccc(C(=O)O)cc1 +501409,NS(=O)(=O)c1ccc(C(=O)O)cc1,200.0023,[M-H]-,30.0,val,NS(=O)(=O)c1ccc(C(=O)O)cc1 +501410,NS(=O)(=O)c1ccc(C(=O)O)cc1,200.0023,[M-H]-,20.0,val,NS(=O)(=O)c1ccc(C(=O)O)cc1 +501411,NS(=O)(=O)c1ccc(C(=O)O)cc1,200.0023,[M-H]-,20.0,val,NS(=O)(=O)c1ccc(C(=O)O)cc1 +501412,NS(=O)(=O)c1ccc(C(=O)O)cc1,200.0023,[M-H]-,20.0,val,NS(=O)(=O)c1ccc(C(=O)O)cc1 +501413,NS(=O)(=O)c1ccc(C(=O)O)cc1,200.0023,[M-H]-,60.0,val,NS(=O)(=O)c1ccc(C(=O)O)cc1 +501414,NS(=O)(=O)c1ccc(C(=O)O)cc1,200.0023,[M-H]-,30.0,val,NS(=O)(=O)c1ccc(C(=O)O)cc1 +501415,NS(=O)(=O)c1ccc(C(=O)O)cc1,200.0023,[M-H]-,20.0,val,NS(=O)(=O)c1ccc(C(=O)O)cc1 +501416,Cc1noc(Cl)c1CCC(=O)O,188.012,[M-H]-,20.0,val,Cc1noc(Cl)c1CCC(=O)O +501417,Cc1noc(Cl)c1CCC(=O)O,188.012,[M-H]-,20.0,val,Cc1noc(Cl)c1CCC(=O)O +501418,Cc1noc(Cl)c1CCC(=O)O,188.012,[M-H]-,60.0,val,Cc1noc(Cl)c1CCC(=O)O +501419,Cc1noc(Cl)c1CCC(=O)O,188.012,[M-H]-,15.0,val,Cc1noc(Cl)c1CCC(=O)O +501420,Cc1noc(Cl)c1CCC(=O)O,188.012,[M-H]-,20.0,val,Cc1noc(Cl)c1CCC(=O)O +501421,O=C(O)c1cn([C@@H]2COC[C@@H]2F)nn1,200.04769,[M-H]-,20.0,val,O=C(O)c1cn([C@@H]2COC[C@@H]2F)nn1 +501422,O=C(O)c1cn([C@@H]2COC[C@@H]2F)nn1,200.04769,[M-H]-,20.0,val,O=C(O)c1cn([C@@H]2COC[C@@H]2F)nn1 +501423,O=C(O)c1cn([C@@H]2COC[C@@H]2F)nn1,200.04769,[M-H]-,15.0,val,O=C(O)c1cn([C@@H]2COC[C@@H]2F)nn1 +501424,O=C(O)c1cn([C@@H]2COC[C@@H]2F)nn1,200.04769,[M-H]-,20.0,val,O=C(O)c1cn([C@@H]2COC[C@@H]2F)nn1 +501425,O=C(O)c1cn([C@@H]2COC[C@@H]2F)nn1,202.06224,[M+H]+,20.0,val,O=C(O)c1cn([C@@H]2COC[C@@H]2F)nn1 +501426,O=C(O)c1cn([C@@H]2COC[C@@H]2F)nn1,202.06224,[M+H]+,20.0,val,O=C(O)c1cn([C@@H]2COC[C@@H]2F)nn1 +501427,O=C(O)c1cn([C@@H]2COC[C@@H]2F)nn1,202.06224,[M+H]+,60.0,val,O=C(O)c1cn([C@@H]2COC[C@@H]2F)nn1 +501428,O=C(O)c1cn([C@@H]2COC[C@@H]2F)nn1,202.06224,[M+H]+,20.0,val,O=C(O)c1cn([C@@H]2COC[C@@H]2F)nn1 +501429,O=C(O)c1cn([C@@H]2COC[C@@H]2F)nn1,202.06224,[M+H]+,45.0,val,O=C(O)c1cn([C@@H]2COC[C@@H]2F)nn1 +501430,O=C(O)c1cn([C@@H]2COC[C@@H]2F)nn1,202.06224,[M+H]+,60.0,val,O=C(O)c1cn([C@@H]2COC[C@@H]2F)nn1 +501431,O=C(O)c1cn([C@@H]2COC[C@@H]2F)nn1,202.06224,[M+H]+,20.0,val,O=C(O)c1cn([C@@H]2COC[C@@H]2F)nn1 +501432,O=C(O)c1cn([C@@H]2COC[C@@H]2F)nn1,202.06224,[M+H]+,45.0,val,O=C(O)c1cn([C@@H]2COC[C@@H]2F)nn1 +501433,O=C(O)c1cn([C@@H]2COC[C@@H]2F)nn1,224.04419,[M+Na]+,20.0,val,O=C(O)c1cn([C@@H]2COC[C@@H]2F)nn1 +501434,O=C(O)c1cn([C@@H]2COC[C@@H]2F)nn1,224.04419,[M+Na]+,20.0,val,O=C(O)c1cn([C@@H]2COC[C@@H]2F)nn1 +501435,O=C(O)c1cn([C@@H]2COC[C@@H]2F)nn1,224.04419,[M+Na]+,60.0,val,O=C(O)c1cn([C@@H]2COC[C@@H]2F)nn1 +501436,O=C(O)c1cn([C@@H]2COC[C@@H]2F)nn1,224.04419,[M+Na]+,15.0,val,O=C(O)c1cn([C@@H]2COC[C@@H]2F)nn1 +501437,O=C(O)c1cn([C@@H]2COC[C@@H]2F)nn1,224.04419,[M+Na]+,20.0,val,O=C(O)c1cn([C@@H]2COC[C@@H]2F)nn1 +501438,CC(=O)N[C@H](Cc1cc2ccccc2cc1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1cnccc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(NC(=O)[C@@H]2CC(=O)NC(=O)N2)cc1)C(=O)N[C@H](Cc1ccc(NC(N)=O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O,1630.7488,[M]-,20.0,val,CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1cccnc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(NC(=O)[C@@H]2CC(=O)NC(=O)N2)cc1)C(=O)N[C@H](Cc1ccc(NC(N)=O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O +501439,CC(=O)N[C@H](Cc1cc2ccccc2cc1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1cnccc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(NC(=O)[C@@H]2CC(=O)NC(=O)N2)cc1)C(=O)N[C@H](Cc1ccc(NC(N)=O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O,1630.7488,[M]-,20.0,val,CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1cccnc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(NC(=O)[C@@H]2CC(=O)NC(=O)N2)cc1)C(=O)N[C@H](Cc1ccc(NC(N)=O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O +501440,CC(=O)N[C@H](Cc1cc2ccccc2cc1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1cnccc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(NC(=O)[C@@H]2CC(=O)NC(=O)N2)cc1)C(=O)N[C@H](Cc1ccc(NC(N)=O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O,1675.747,[M+FA]-,20.0,val,CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1cccnc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(NC(=O)[C@@H]2CC(=O)NC(=O)N2)cc1)C(=O)N[C@H](Cc1ccc(NC(N)=O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O +501441,CC(=O)N[C@H](Cc1cc2ccccc2cc1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1cnccc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(NC(=O)[C@@H]2CC(=O)NC(=O)N2)cc1)C(=O)N[C@H](Cc1ccc(NC(N)=O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O,1675.747,[M+FA]-,60.0,val,CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1cccnc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(NC(=O)[C@@H]2CC(=O)NC(=O)N2)cc1)C(=O)N[C@H](Cc1ccc(NC(N)=O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O +501442,CCn1nc(C)c(C(=O)O)c1C(F)F,203.06376,[M-H]-,20.0,val,CCn1nc(C)c(C(=O)O)c1C(F)F +501443,CCn1nc(C)c(C(=O)O)c1C(F)F,203.06376,[M-H]-,20.0,val,CCn1nc(C)c(C(=O)O)c1C(F)F +501444,CCn1nc(C)c(C(=O)O)c1C(F)F,203.06376,[M-H]-,60.0,val,CCn1nc(C)c(C(=O)O)c1C(F)F +501445,CCn1nc(C)c(C(=O)O)c1C(F)F,203.06376,[M-H]-,15.0,val,CCn1nc(C)c(C(=O)O)c1C(F)F +501446,CCn1nc(C)c(C(=O)O)c1C(F)F,203.06376,[M-H]-,20.0,val,CCn1nc(C)c(C(=O)O)c1C(F)F +501447,CCn1nc(C)c(C(=O)O)c1C(F)F,203.06376,[M-H]-,60.0,val,CCn1nc(C)c(C(=O)O)c1C(F)F +501448,CCn1nc(C)c(C(=O)O)c1C(F)F,203.06376,[M-H]-,15.0,val,CCn1nc(C)c(C(=O)O)c1C(F)F +501449,CCn1nc(C)c(C(=O)O)c1C(F)F,203.06376,[M-H]-,20.0,val,CCn1nc(C)c(C(=O)O)c1C(F)F +501450,Cc1cc(C(F)F)nn1C(C)C(=O)O,203.06376,[M-H]-,20.0,val,Cc1cc(C(F)F)nn1C(C)C(=O)O +501451,Cc1cc(C(F)F)nn1C(C)C(=O)O,203.06376,[M-H]-,20.0,val,Cc1cc(C(F)F)nn1C(C)C(=O)O +501452,Cc1cc(C(F)F)nn1C(C)C(=O)O,203.06376,[M-H]-,60.0,val,Cc1cc(C(F)F)nn1C(C)C(=O)O +501453,Cc1cc(C(F)F)nn1C(C)C(=O)O,203.06376,[M-H]-,30.0,val,Cc1cc(C(F)F)nn1C(C)C(=O)O +501454,Cc1cc(C(F)F)nn1C(C)C(=O)O,203.06376,[M-H]-,20.0,val,Cc1cc(C(F)F)nn1C(C)C(=O)O +501455,Cc1cc(C(F)F)nn1C(C)C(=O)O,203.06376,[M-H]-,60.0,val,Cc1cc(C(F)F)nn1C(C)C(=O)O +501456,Cc1cc(C(F)F)nn1C(C)C(=O)O,203.06376,[M-H]-,30.0,val,Cc1cc(C(F)F)nn1C(C)C(=O)O +501457,Cc1cc(C(F)F)nn1C(C)C(=O)O,203.06376,[M-H]-,20.0,val,Cc1cc(C(F)F)nn1C(C)C(=O)O +501458,Cc1nn(C(F)F)c(C)c1CC(=O)O,203.06376,[M-H]-,20.0,val,Cc1nn(C(F)F)c(C)c1CC(=O)O +501459,Cc1nn(C(F)F)c(C)c1CC(=O)O,203.06376,[M-H]-,20.0,val,Cc1nn(C(F)F)c(C)c1CC(=O)O +501460,Cc1nn(C(F)F)c(C)c1CC(=O)O,203.06376,[M-H]-,60.0,val,Cc1nn(C(F)F)c(C)c1CC(=O)O +501461,Cc1nn(C(F)F)c(C)c1CC(=O)O,203.06376,[M-H]-,15.0,val,Cc1nn(C(F)F)c(C)c1CC(=O)O +501462,Cc1nn(C(F)F)c(C)c1CC(=O)O,203.06376,[M-H]-,20.0,val,Cc1nn(C(F)F)c(C)c1CC(=O)O +501463,Cc1cc(C(F)F)nn1C(C)C(=O)O,205.07831,[M+H]+,20.0,val,Cc1cc(C(F)F)nn1C(C)C(=O)O +501464,Cc1cc(C(F)F)nn1C(C)C(=O)O,205.07831,[M+H]+,20.0,val,Cc1cc(C(F)F)nn1C(C)C(=O)O +501465,Cc1cc(C(F)F)nn1C(C)C(=O)O,205.07831,[M+H]+,60.0,val,Cc1cc(C(F)F)nn1C(C)C(=O)O +501466,Cc1cc(C(F)F)nn1C(C)C(=O)O,205.07831,[M+H]+,30.0,val,Cc1cc(C(F)F)nn1C(C)C(=O)O +501467,Cc1cc(C(F)F)nn1C(C)C(=O)O,205.07831,[M+H]+,20.0,val,Cc1cc(C(F)F)nn1C(C)C(=O)O +501468,Cc1cc(C(F)F)nn1C(C)C(=O)O,205.07831,[M+H]+,60.0,val,Cc1cc(C(F)F)nn1C(C)C(=O)O +501469,Cc1cc(C(F)F)nn1C(C)C(=O)O,205.07831,[M+H]+,30.0,val,Cc1cc(C(F)F)nn1C(C)C(=O)O +501470,Cc1cc(C(F)F)nn1C(C)C(=O)O,205.07831,[M+H]+,20.0,val,Cc1cc(C(F)F)nn1C(C)C(=O)O +501471,Cc1nn(C(F)F)c(C)c1CC(=O)O,205.07831,[M+H]+,20.0,val,Cc1nn(C(F)F)c(C)c1CC(=O)O +501472,Cc1nn(C(F)F)c(C)c1CC(=O)O,205.07831,[M+H]+,20.0,val,Cc1nn(C(F)F)c(C)c1CC(=O)O +501473,Cc1nn(C(F)F)c(C)c1CC(=O)O,205.07831,[M+H]+,60.0,val,Cc1nn(C(F)F)c(C)c1CC(=O)O +501474,Cc1nn(C(F)F)c(C)c1CC(=O)O,205.07831,[M+H]+,15.0,val,Cc1nn(C(F)F)c(C)c1CC(=O)O +501475,Cc1nn(C(F)F)c(C)c1CC(=O)O,205.07831,[M+H]+,20.0,val,Cc1nn(C(F)F)c(C)c1CC(=O)O +501476,Cc1nn(C(F)F)c(C)c1CC(=O)O,205.07831,[M+H]+,45.0,val,Cc1nn(C(F)F)c(C)c1CC(=O)O +501477,Cc1nn(C(F)F)c(C)c1CC(=O)O,205.07831,[M+H]+,60.0,val,Cc1nn(C(F)F)c(C)c1CC(=O)O +501478,Cc1nn(C(F)F)c(C)c1CC(=O)O,205.07831,[M+H]+,20.0,val,Cc1nn(C(F)F)c(C)c1CC(=O)O +501479,CCn1nc(C)c(C(=O)O)c1C(F)F,205.07831,[M+H]+,20.0,val,CCn1nc(C)c(C(=O)O)c1C(F)F +501480,CCn1nc(C)c(C(=O)O)c1C(F)F,205.07831,[M+H]+,20.0,val,CCn1nc(C)c(C(=O)O)c1C(F)F +501481,CCn1nc(C)c(C(=O)O)c1C(F)F,205.07831,[M+H]+,60.0,val,CCn1nc(C)c(C(=O)O)c1C(F)F +501482,CCn1nc(C)c(C(=O)O)c1C(F)F,205.07831,[M+H]+,30.0,val,CCn1nc(C)c(C(=O)O)c1C(F)F +501483,CCn1nc(C)c(C(=O)O)c1C(F)F,205.07831,[M+H]+,20.0,val,CCn1nc(C)c(C(=O)O)c1C(F)F +501484,CCn1nc(C)c(C(=O)O)c1C(F)F,205.07831,[M+H]+,60.0,val,CCn1nc(C)c(C(=O)O)c1C(F)F +501485,CCn1nc(C)c(C(=O)O)c1C(F)F,205.07831,[M+H]+,30.0,val,CCn1nc(C)c(C(=O)O)c1C(F)F +501486,CCn1nc(C)c(C(=O)O)c1C(F)F,205.07831,[M+H]+,20.0,val,CCn1nc(C)c(C(=O)O)c1C(F)F +501487,NC(N)=NCc1cc(I)ccc1,309.96135,[M+Cl]-,20.0,val,NC(N)=NCc1cccc(I)c1 +501488,NC(N)=NCc1cc(I)ccc1,309.96135,[M+Cl]-,20.0,val,NC(N)=NCc1cccc(I)c1 +501489,NC(N)=NCc1cc(I)ccc1,319.99015,[M+FA]-,20.0,val,NC(N)=NCc1cccc(I)c1 +501490,NC(N)=NCc1cc(I)ccc1,319.99015,[M+FA]-,20.0,val,NC(N)=NCc1cccc(I)c1 +501491,NC(N)=NCc1cc(I)ccc1,319.99015,[M+FA]-,15.0,val,NC(N)=NCc1cccc(I)c1 +501492,NC(N)=NCc1cc(I)ccc1,319.99015,[M+FA]-,20.0,val,NC(N)=NCc1cccc(I)c1 +501493,NC(N)=NCc1cc(I)ccc1,275.99922,[M+H]+,20.0,val,NC(N)=NCc1cccc(I)c1 +501494,NC(N)=NCc1cc(I)ccc1,275.99922,[M+H]+,20.0,val,NC(N)=NCc1cccc(I)c1 +501495,NC(N)=NCc1cc(I)ccc1,275.99922,[M+H]+,60.0,val,NC(N)=NCc1cccc(I)c1 +501496,NC(N)=NCc1cc(I)ccc1,275.99922,[M+H]+,30.0,val,NC(N)=NCc1cccc(I)c1 +501497,NC(N)=NCc1cc(I)ccc1,275.99922,[M+H]+,20.0,val,NC(N)=NCc1cccc(I)c1 +501498,NC(N)=NCc1cc(I)ccc1,275.99922,[M+H]+,45.0,val,NC(N)=NCc1cccc(I)c1 +501499,NC(N)=NCc1cc(I)ccc1,275.99922,[M+H]+,60.0,val,NC(N)=NCc1cccc(I)c1 +501500,NC(N)=NCc1cc(I)ccc1,275.99922,[M+H]+,20.0,val,NC(N)=NCc1cccc(I)c1 +501501,Cn1cc(OC2(C(=O)O)CC2)cn1,181.06187,[M-H]-,20.0,val,Cn1cc(OC2(C(=O)O)CC2)cn1 +501502,Cn1cc(OC2(C(=O)O)CC2)cn1,181.06187,[M-H]-,20.0,val,Cn1cc(OC2(C(=O)O)CC2)cn1 +501503,Cn1cc(OC2(C(=O)O)CC2)cn1,181.06187,[M-H]-,60.0,val,Cn1cc(OC2(C(=O)O)CC2)cn1 +501504,Cn1cc(OC2(C(=O)O)CC2)cn1,181.06187,[M-H]-,30.0,val,Cn1cc(OC2(C(=O)O)CC2)cn1 +501505,Cn1cc(OC2(C(=O)O)CC2)cn1,181.06187,[M-H]-,20.0,val,Cn1cc(OC2(C(=O)O)CC2)cn1 +501506,Cn1cc(OC2(C(=O)O)CC2)cn1,183.07642,[M+H]+,20.0,val,Cn1cc(OC2(C(=O)O)CC2)cn1 +501507,Cn1cc(OC2(C(=O)O)CC2)cn1,183.07642,[M+H]+,20.0,val,Cn1cc(OC2(C(=O)O)CC2)cn1 +501508,Cn1cc(OC2(C(=O)O)CC2)cn1,183.07642,[M+H]+,60.0,val,Cn1cc(OC2(C(=O)O)CC2)cn1 +501509,Cn1cc(OC2(C(=O)O)CC2)cn1,183.07642,[M+H]+,30.0,val,Cn1cc(OC2(C(=O)O)CC2)cn1 +501510,Cn1cc(OC2(C(=O)O)CC2)cn1,183.07642,[M+H]+,20.0,val,Cn1cc(OC2(C(=O)O)CC2)cn1 +501511,Cn1cc(OC2(C(=O)O)CC2)cn1,183.07642,[M+H]+,60.0,val,Cn1cc(OC2(C(=O)O)CC2)cn1 +501512,Cn1cc(OC2(C(=O)O)CC2)cn1,183.07642,[M+H]+,30.0,val,Cn1cc(OC2(C(=O)O)CC2)cn1 +501513,Cn1cc(OC2(C(=O)O)CC2)cn1,183.07642,[M+H]+,20.0,val,Cn1cc(OC2(C(=O)O)CC2)cn1 +501514,O=C(O)c1cn(C2CCOC2)cn1,183.07642,[M+H]+,20.0,val,O=C(O)c1cn(C2CCOC2)cn1 +501515,O=C(O)c1cn(C2CCOC2)cn1,183.07642,[M+H]+,20.0,val,O=C(O)c1cn(C2CCOC2)cn1 +501516,O=C(O)c1cn(C2CCOC2)cn1,183.07642,[M+H]+,60.0,val,O=C(O)c1cn(C2CCOC2)cn1 +501517,O=C(O)c1cn(C2CCOC2)cn1,183.07642,[M+H]+,20.0,val,O=C(O)c1cn(C2CCOC2)cn1 +501518,O=C(O)c1cn(C2CCOC2)cn1,183.07642,[M+H]+,45.0,val,O=C(O)c1cn(C2CCOC2)cn1 +501519,O=C(O)c1cn(C2CCOC2)cn1,183.07642,[M+H]+,60.0,val,O=C(O)c1cn(C2CCOC2)cn1 +501520,O=C(O)c1cn(C2CCOC2)cn1,183.07642,[M+H]+,20.0,val,O=C(O)c1cn(C2CCOC2)cn1 +501521,O=C(O)c1cn(C2CCOC2)cn1,183.07642,[M+H]+,45.0,val,O=C(O)c1cn(C2CCOC2)cn1 +501522,Cc1nn(C)c(=O)c(C(=O)O)c1C,183.07642,[M+H]+,20.0,val,Cc1nn(C)c(=O)c(C(=O)O)c1C +501523,Cc1nn(C)c(=O)c(C(=O)O)c1C,183.07642,[M+H]+,20.0,val,Cc1nn(C)c(=O)c(C(=O)O)c1C +501524,Cc1nn(C)c(=O)c(C(=O)O)c1C,183.07642,[M+H]+,60.0,val,Cc1nn(C)c(=O)c(C(=O)O)c1C +501525,Cc1nn(C)c(=O)c(C(=O)O)c1C,183.07642,[M+H]+,15.0,val,Cc1nn(C)c(=O)c(C(=O)O)c1C +501526,Cc1nn(C)c(=O)c(C(=O)O)c1C,183.07642,[M+H]+,20.0,val,Cc1nn(C)c(=O)c(C(=O)O)c1C +501527,Cc1nn(C)c(=O)c(C(=O)O)c1C,183.07642,[M+H]+,45.0,val,Cc1nn(C)c(=O)c(C(=O)O)c1C +501528,Cc1nn(C)c(=O)c(C(=O)O)c1C,183.07642,[M+H]+,60.0,val,Cc1nn(C)c(=O)c(C(=O)O)c1C +501529,Cc1nn(C)c(=O)c(C(=O)O)c1C,183.07642,[M+H]+,20.0,val,Cc1nn(C)c(=O)c(C(=O)O)c1C +501530,Cc1nc(=O)[nH]c(C)c1CC(=O)O,183.07642,[M+H]+,20.0,val,Cc1nc(=O)[nH]c(C)c1CC(=O)O +501531,Cc1nc(=O)[nH]c(C)c1CC(=O)O,183.07642,[M+H]+,20.0,val,Cc1nc(=O)[nH]c(C)c1CC(=O)O +501532,Cc1nc(=O)[nH]c(C)c1CC(=O)O,183.07642,[M+H]+,60.0,val,Cc1nc(=O)[nH]c(C)c1CC(=O)O +501533,Cc1nc(=O)[nH]c(C)c1CC(=O)O,183.07642,[M+H]+,20.0,val,Cc1nc(=O)[nH]c(C)c1CC(=O)O +501534,Cc1nc(=O)[nH]c(C)c1CC(=O)O,183.07642,[M+H]+,45.0,val,Cc1nc(=O)[nH]c(C)c1CC(=O)O +501535,Cc1nc(=O)[nH]c(C)c1CC(=O)O,183.07642,[M+H]+,60.0,val,Cc1nc(=O)[nH]c(C)c1CC(=O)O +501536,Cc1nc(=O)[nH]c(C)c1CC(=O)O,183.07642,[M+H]+,20.0,val,Cc1nc(=O)[nH]c(C)c1CC(=O)O +501537,Cc1nc(=O)[nH]c(C)c1CC(=O)O,183.07642,[M+H]+,45.0,val,Cc1nc(=O)[nH]c(C)c1CC(=O)O +501538,OCCc1cc(O)c(O)cc1,153.05572,[M-H]-,20.0,val,OCCc1ccc(O)c(O)c1 +501539,OCCc1cc(O)c(O)cc1,153.05572,[M-H]-,20.0,val,OCCc1ccc(O)c(O)c1 +501540,OCCc1cc(O)c(O)cc1,153.05572,[M-H]-,60.0,val,OCCc1ccc(O)c(O)c1 +501541,OCCc1cc(O)c(O)cc1,153.05572,[M-H]-,30.0,val,OCCc1ccc(O)c(O)c1 +501542,OCCc1cc(O)c(O)cc1,153.05572,[M-H]-,20.0,val,OCCc1ccc(O)c(O)c1 +501543,OCCc1cc(O)c(O)cc1,189.0324,[M+Cl]-,20.0,val,OCCc1ccc(O)c(O)c1 +501544,OCCc1cc(O)c(O)cc1,189.0324,[M+Cl]-,20.0,val,OCCc1ccc(O)c(O)c1 +501545,OCCc1cc(O)c(O)cc1,189.0324,[M+Cl]-,60.0,val,OCCc1ccc(O)c(O)c1 +501546,OCCc1cc(O)c(O)cc1,189.0324,[M+Cl]-,15.0,val,OCCc1ccc(O)c(O)c1 +501547,OCCc1cc(O)c(O)cc1,189.0324,[M+Cl]-,20.0,val,OCCc1ccc(O)c(O)c1 +501548,Cc1c(C)c(O)c(C)c(=O)o1,153.05572,[M-H]-,20.0,val,Cc1oc(=O)c(C)c(O)c1C +501549,Cc1c(C)c(O)c(C)c(=O)o1,153.05572,[M-H]-,20.0,val,Cc1oc(=O)c(C)c(O)c1C +501550,Cc1c(C)c(O)c(C)c(=O)o1,153.05572,[M-H]-,60.0,val,Cc1oc(=O)c(C)c(O)c1C +501551,Cc1c(C)c(O)c(C)c(=O)o1,153.05572,[M-H]-,30.0,val,Cc1oc(=O)c(C)c(O)c1C +501552,Cc1c(C)c(O)c(C)c(=O)o1,153.05572,[M-H]-,20.0,val,Cc1oc(=O)c(C)c(O)c1C +501553,Cc1c(C)c(O)c(C)c(=O)o1,153.05572,[M-H]-,60.0,val,Cc1oc(=O)c(C)c(O)c1C +501554,Cc1c(C)c(O)c(C)c(=O)o1,153.05572,[M-H]-,30.0,val,Cc1oc(=O)c(C)c(O)c1C +501555,Cc1c(C)c(O)c(C)c(=O)o1,153.05572,[M-H]-,20.0,val,Cc1oc(=O)c(C)c(O)c1C +501556,C/C=C/C1=CC(=O)[C@H](O)[C@H]1O,153.05572,[M-H]-,20.0,val,C/C=C/C1=CC(=O)[C@H](O)[C@H]1O +501557,C/C=C/C1=CC(=O)[C@H](O)[C@H]1O,153.05572,[M-H]-,20.0,val,C/C=C/C1=CC(=O)[C@H](O)[C@H]1O +501558,C/C=C/C1=CC(=O)[C@H](O)[C@H]1O,153.05572,[M-H]-,60.0,val,C/C=C/C1=CC(=O)[C@H](O)[C@H]1O +501559,C/C=C/C1=CC(=O)[C@H](O)[C@H]1O,153.05572,[M-H]-,30.0,val,C/C=C/C1=CC(=O)[C@H](O)[C@H]1O +501560,C/C=C/C1=CC(=O)[C@H](O)[C@H]1O,153.05572,[M-H]-,20.0,val,C/C=C/C1=CC(=O)[C@H](O)[C@H]1O +501561,OCCc1c(O)cc(O)cc1,153.05572,[M-H]-,20.0,val,OCCc1ccc(O)cc1O +501562,OCCc1c(O)cc(O)cc1,153.05572,[M-H]-,20.0,val,OCCc1ccc(O)cc1O +501563,OCCc1c(O)cc(O)cc1,153.05572,[M-H]-,60.0,val,OCCc1ccc(O)cc1O +501564,OCCc1c(O)cc(O)cc1,153.05572,[M-H]-,30.0,val,OCCc1ccc(O)cc1O +501565,OCCc1c(O)cc(O)cc1,153.05572,[M-H]-,20.0,val,OCCc1ccc(O)cc1O +501566,Cc1c(C)c(O)c(C)c(=O)o1,155.07027,[M+H]+,20.0,val,Cc1oc(=O)c(C)c(O)c1C +501567,Cc1c(C)c(O)c(C)c(=O)o1,155.07027,[M+H]+,20.0,val,Cc1oc(=O)c(C)c(O)c1C +501568,Cc1c(C)c(O)c(C)c(=O)o1,155.07027,[M+H]+,60.0,val,Cc1oc(=O)c(C)c(O)c1C +501569,Cc1c(C)c(O)c(C)c(=O)o1,155.07027,[M+H]+,20.0,val,Cc1oc(=O)c(C)c(O)c1C +501570,Cc1c(C)c(O)c(C)c(=O)o1,155.07027,[M+H]+,45.0,val,Cc1oc(=O)c(C)c(O)c1C +501571,Cc1c(C)c(O)c(C)c(=O)o1,155.07027,[M+H]+,60.0,val,Cc1oc(=O)c(C)c(O)c1C +501572,Cc1c(C)c(O)c(C)c(=O)o1,155.07027,[M+H]+,20.0,val,Cc1oc(=O)c(C)c(O)c1C +501573,Cc1c(C)c(O)c(C)c(=O)o1,155.07027,[M+H]+,45.0,val,Cc1oc(=O)c(C)c(O)c1C +501574,COC(C)c1nc(C)c(C(=O)O)s1,200.03869,[M-H]-,20.0,val,COC(C)c1nc(C)c(C(=O)O)s1 +501575,COC(C)c1nc(C)c(C(=O)O)s1,200.03869,[M-H]-,20.0,val,COC(C)c1nc(C)c(C(=O)O)s1 +501576,COC(C)c1nc(C)c(C(=O)O)s1,200.03869,[M-H]-,60.0,val,COC(C)c1nc(C)c(C(=O)O)s1 +501577,COC(C)c1nc(C)c(C(=O)O)s1,200.03869,[M-H]-,15.0,val,COC(C)c1nc(C)c(C(=O)O)s1 +501578,COC(C)c1nc(C)c(C(=O)O)s1,200.03869,[M-H]-,20.0,val,COC(C)c1nc(C)c(C(=O)O)s1 +501579,COC(C)c1nc(C)c(C(=O)O)s1,200.03869,[M-H]-,60.0,val,COC(C)c1nc(C)c(C(=O)O)s1 +501580,COC(C)c1nc(C)c(C(=O)O)s1,200.03869,[M-H]-,15.0,val,COC(C)c1nc(C)c(C(=O)O)s1 +501581,COC(C)c1nc(C)c(C(=O)O)s1,200.03869,[M-H]-,20.0,val,COC(C)c1nc(C)c(C(=O)O)s1 +501582,COC(C)c1nc(C)c(C(=O)O)s1,202.05324,[M+H]+,20.0,val,COC(C)c1nc(C)c(C(=O)O)s1 +501583,COC(C)c1nc(C)c(C(=O)O)s1,202.05324,[M+H]+,20.0,val,COC(C)c1nc(C)c(C(=O)O)s1 +501584,COC(C)c1nc(C)c(C(=O)O)s1,202.05324,[M+H]+,60.0,val,COC(C)c1nc(C)c(C(=O)O)s1 +501585,COC(C)c1nc(C)c(C(=O)O)s1,202.05324,[M+H]+,15.0,val,COC(C)c1nc(C)c(C(=O)O)s1 +501586,COC(C)c1nc(C)c(C(=O)O)s1,202.05324,[M+H]+,20.0,val,COC(C)c1nc(C)c(C(=O)O)s1 +501587,COC(C)c1nc(C)c(C(=O)O)s1,202.05324,[M+H]+,60.0,val,COC(C)c1nc(C)c(C(=O)O)s1 +501588,COC(C)c1nc(C)c(C(=O)O)s1,202.05324,[M+H]+,15.0,val,COC(C)c1nc(C)c(C(=O)O)s1 +501589,COC(C)c1nc(C)c(C(=O)O)s1,202.05324,[M+H]+,20.0,val,COC(C)c1nc(C)c(C(=O)O)s1 +501590,Nc1nc(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cn1,273.08406,[M+FA]-,20.0,val,Nc1ncn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1 +501591,Nc1nc(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cn1,273.08406,[M+FA]-,20.0,val,Nc1ncn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1 +501592,Nc1nc(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cn1,273.08406,[M+FA]-,60.0,val,Nc1ncn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1 +501593,Nc1nc(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cn1,273.08406,[M+FA]-,15.0,val,Nc1ncn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1 +501594,Nc1nc(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cn1,273.08406,[M+FA]-,20.0,val,Nc1ncn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1 +501595,Nc1nc(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cn1,229.09313,[M+H]+,20.0,val,Nc1ncn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1 +501596,Nc1nc(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cn1,229.09313,[M+H]+,20.0,val,Nc1ncn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1 +501597,Nc1nc(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cn1,229.09313,[M+H]+,60.0,val,Nc1ncn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1 +501598,Nc1nc(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cn1,229.09313,[M+H]+,30.0,val,Nc1ncn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1 +501599,Nc1nc(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cn1,229.09313,[M+H]+,20.0,val,Nc1ncn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1 +501600,O=C(O)C1CC12CCS(=O)(=O)CC2,203.03835,[M-H]-,20.0,val,O=C(O)C1CC12CCS(=O)(=O)CC2 +501601,O=C(O)C1CC12CCS(=O)(=O)CC2,203.03835,[M-H]-,20.0,val,O=C(O)C1CC12CCS(=O)(=O)CC2 +501602,O=C(O)C1CC12CCS(=O)(=O)CC2,203.03835,[M-H]-,60.0,val,O=C(O)C1CC12CCS(=O)(=O)CC2 +501603,O=C(O)C1CC12CCS(=O)(=O)CC2,203.03835,[M-H]-,30.0,val,O=C(O)C1CC12CCS(=O)(=O)CC2 +501604,O=C(O)C1CC12CCS(=O)(=O)CC2,203.03835,[M-H]-,20.0,val,O=C(O)C1CC12CCS(=O)(=O)CC2 +501605,O=C(O)C12CCC(C1)S(=O)(=O)CC2,203.03835,[M-H]-,20.0,val,O=C(O)C12CCC(C1)S(=O)(=O)CC2 +501606,O=C(O)C12CCC(C1)S(=O)(=O)CC2,203.03835,[M-H]-,20.0,val,O=C(O)C12CCC(C1)S(=O)(=O)CC2 +501607,O=C(O)C12CCC(C1)S(=O)(=O)CC2,203.03835,[M-H]-,60.0,val,O=C(O)C12CCC(C1)S(=O)(=O)CC2 +501608,O=C(O)C12CCC(C1)S(=O)(=O)CC2,203.03835,[M-H]-,30.0,val,O=C(O)C12CCC(C1)S(=O)(=O)CC2 +501609,O=C(O)C12CCC(C1)S(=O)(=O)CC2,203.03835,[M-H]-,20.0,val,O=C(O)C12CCC(C1)S(=O)(=O)CC2 +501610,O=C(O)C12CCC(C1)S(=O)(=O)CC2,203.03835,[M-H]-,60.0,val,O=C(O)C12CCC(C1)S(=O)(=O)CC2 +501611,O=C(O)C12CCC(C1)S(=O)(=O)CC2,203.03835,[M-H]-,30.0,val,O=C(O)C12CCC(C1)S(=O)(=O)CC2 +501612,O=C(O)C12CCC(C1)S(=O)(=O)CC2,203.03835,[M-H]-,20.0,val,O=C(O)C12CCC(C1)S(=O)(=O)CC2 +501613,O=C(O)C12CCC(C1)S(=O)(=O)CC2,239.01503,[M+Cl]-,20.0,val,O=C(O)C12CCC(C1)S(=O)(=O)CC2 +501614,O=C(O)C12CCC(C1)S(=O)(=O)CC2,239.01503,[M+Cl]-,20.0,val,O=C(O)C12CCC(C1)S(=O)(=O)CC2 +501615,O=C(O)C12CCC(C1)S(=O)(=O)CC2,239.01503,[M+Cl]-,60.0,val,O=C(O)C12CCC(C1)S(=O)(=O)CC2 +501616,O=C(O)C12CCC(C1)S(=O)(=O)CC2,239.01503,[M+Cl]-,15.0,val,O=C(O)C12CCC(C1)S(=O)(=O)CC2 +501617,O=C(O)C12CCC(C1)S(=O)(=O)CC2,239.01503,[M+Cl]-,20.0,val,O=C(O)C12CCC(C1)S(=O)(=O)CC2 +501618,COC(=O)CC(O)(CC(=O)O)C(=O)OC,219.05103,[M-H]-,15.0,val,COC(=O)CC(O)(CC(=O)O)C(=O)OC +501619,COC(=O)CC(O)(CC(=O)O)C(=O)OC,219.05103,[M-H]-,15.0,val,COC(=O)CC(O)(CC(=O)O)C(=O)OC +501620,COC(=O)CC(O)(CC(=O)O)C(=O)OC,219.05103,[M-H]-,20.0,val,COC(=O)CC(O)(CC(=O)O)C(=O)OC +501621,COC(=O)CC(O)(CC(=O)O)C(=O)OC,219.05103,[M-H]-,60.0,val,COC(=O)CC(O)(CC(=O)O)C(=O)OC +501622,COC(=O)CC(O)(CC(=O)O)C(=O)OC,219.05103,[M-H]-,15.0,val,COC(=O)CC(O)(CC(=O)O)C(=O)OC +501623,CC(=O)N1CCC(C)(C(=O)O)C1,170.08227,[M-H]-,20.0,val,CC(=O)N1CCC(C)(C(=O)O)C1 +501624,CC(=O)N1CCC(C)(C(=O)O)C1,170.08227,[M-H]-,20.0,val,CC(=O)N1CCC(C)(C(=O)O)C1 +501625,CC(=O)N1CCC(C)(C(=O)O)C1,170.08227,[M-H]-,60.0,val,CC(=O)N1CCC(C)(C(=O)O)C1 +501626,CC(=O)N1CCC(C)(C(=O)O)C1,170.08227,[M-H]-,30.0,val,CC(=O)N1CCC(C)(C(=O)O)C1 +501627,CC(=O)N1CCC(C)(C(=O)O)C1,170.08227,[M-H]-,20.0,val,CC(=O)N1CCC(C)(C(=O)O)C1 +501628,CC(=O)N1CCC(C)(C(=O)O)C1,170.08227,[M-H]-,60.0,val,CC(=O)N1CCC(C)(C(=O)O)C1 +501629,CC(=O)N1CCC(C)(C(=O)O)C1,170.08227,[M-H]-,30.0,val,CC(=O)N1CCC(C)(C(=O)O)C1 +501630,CC(=O)N1CCC(C)(C(=O)O)C1,170.08227,[M-H]-,20.0,val,CC(=O)N1CCC(C)(C(=O)O)C1 +501631,CC(=O)NC1(C(=O)O)CCCC1,170.08227,[M-H]-,20.0,val,CC(=O)NC1(C(=O)O)CCCC1 +501632,CC(=O)NC1(C(=O)O)CCCC1,170.08227,[M-H]-,20.0,val,CC(=O)NC1(C(=O)O)CCCC1 +501633,CC(=O)NC1(C(=O)O)CCCC1,170.08227,[M-H]-,60.0,val,CC(=O)NC1(C(=O)O)CCCC1 +501634,CC(=O)NC1(C(=O)O)CCCC1,170.08227,[M-H]-,30.0,val,CC(=O)NC1(C(=O)O)CCCC1 +501635,CC(=O)NC1(C(=O)O)CCCC1,170.08227,[M-H]-,20.0,val,CC(=O)NC1(C(=O)O)CCCC1 +501636,CC(=O)NC1(C(=O)O)CCCC1,170.08227,[M-H]-,60.0,val,CC(=O)NC1(C(=O)O)CCCC1 +501637,CC(=O)NC1(C(=O)O)CCCC1,170.08227,[M-H]-,30.0,val,CC(=O)NC1(C(=O)O)CCCC1 +501638,CC(=O)NC1(C(=O)O)CCCC1,170.08227,[M-H]-,20.0,val,CC(=O)NC1(C(=O)O)CCCC1 +501639,CC(C)C1(C(=O)O)CNC(=O)C1,170.08227,[M-H]-,20.0,val,CC(C)C1(C(=O)O)CNC(=O)C1 +501640,CC(C)C1(C(=O)O)CNC(=O)C1,170.08227,[M-H]-,30.0,val,CC(C)C1(C(=O)O)CNC(=O)C1 +501641,CC(C)C1(C(=O)O)CNC(=O)C1,170.08227,[M-H]-,20.0,val,CC(C)C1(C(=O)O)CNC(=O)C1 +501642,CC(C)C1(C(=O)O)CNC(=O)C1,170.08227,[M-H]-,30.0,val,CC(C)C1(C(=O)O)CNC(=O)C1 +501643,CC(C)C1(C(=O)O)CNC(=O)C1,170.08227,[M-H]-,20.0,val,CC(C)C1(C(=O)O)CNC(=O)C1 +501644,CC1(CCC(=O)O)CCC(=O)N1,170.08227,[M-H]-,20.0,val,CC1(CCC(=O)O)CCC(=O)N1 +501645,CC1(CCC(=O)O)CCC(=O)N1,170.08227,[M-H]-,20.0,val,CC1(CCC(=O)O)CCC(=O)N1 +501646,CC1(CCC(=O)O)CCC(=O)N1,170.08227,[M-H]-,60.0,val,CC1(CCC(=O)O)CCC(=O)N1 +501647,CC1(CCC(=O)O)CCC(=O)N1,170.08227,[M-H]-,30.0,val,CC1(CCC(=O)O)CCC(=O)N1 +501648,CC1(CCC(=O)O)CCC(=O)N1,170.08227,[M-H]-,20.0,val,CC1(CCC(=O)O)CCC(=O)N1 +501649,CC1(CCC(=O)O)CCC(=O)N1,170.08227,[M-H]-,60.0,val,CC1(CCC(=O)O)CCC(=O)N1 +501650,CC1(CCC(=O)O)CCC(=O)N1,170.08227,[M-H]-,30.0,val,CC1(CCC(=O)O)CCC(=O)N1 +501651,CC1(CCC(=O)O)CCC(=O)N1,170.08227,[M-H]-,20.0,val,CC1(CCC(=O)O)CCC(=O)N1 +501652,O=C(O)CNC(=O)C1CCCC1,170.08227,[M-H]-,20.0,val,O=C(O)CNC(=O)C1CCCC1 +501653,O=C(O)CNC(=O)C1CCCC1,170.08227,[M-H]-,20.0,val,O=C(O)CNC(=O)C1CCCC1 +501654,O=C(O)CNC(=O)C1CCCC1,170.08227,[M-H]-,60.0,val,O=C(O)CNC(=O)C1CCCC1 +501655,O=C(O)CNC(=O)C1CCCC1,170.08227,[M-H]-,30.0,val,O=C(O)CNC(=O)C1CCCC1 +501656,O=C(O)CNC(=O)C1CCCC1,170.08227,[M-H]-,20.0,val,O=C(O)CNC(=O)C1CCCC1 +501657,CC(NC(=O)C1CCC1)C(=O)O,170.08227,[M-H]-,20.0,val,CC(NC(=O)C1CCC1)C(=O)O +501658,CC(NC(=O)C1CCC1)C(=O)O,170.08227,[M-H]-,20.0,val,CC(NC(=O)C1CCC1)C(=O)O +501659,CC(NC(=O)C1CCC1)C(=O)O,170.08227,[M-H]-,60.0,val,CC(NC(=O)C1CCC1)C(=O)O +501660,CC(NC(=O)C1CCC1)C(=O)O,170.08227,[M-H]-,30.0,val,CC(NC(=O)C1CCC1)C(=O)O +501661,CC(NC(=O)C1CCC1)C(=O)O,170.08227,[M-H]-,20.0,val,CC(NC(=O)C1CCC1)C(=O)O +501662,CCN1C(=O)CCC1CC(=O)O,170.08227,[M-H]-,20.0,val,CCN1C(=O)CCC1CC(=O)O +501663,CCN1C(=O)CCC1CC(=O)O,170.08227,[M-H]-,20.0,val,CCN1C(=O)CCC1CC(=O)O +501664,CCN1C(=O)CCC1CC(=O)O,170.08227,[M-H]-,30.0,val,CCN1C(=O)CCC1CC(=O)O +501665,CCN1C(=O)CCC1CC(=O)O,170.08227,[M-H]-,20.0,val,CCN1C(=O)CCC1CC(=O)O +501666,CC(=O)NC(C)(C(=O)O)C1CC1,170.08227,[M-H]-,20.0,val,CC(=O)NC(C)(C(=O)O)C1CC1 +501667,CC(=O)NC(C)(C(=O)O)C1CC1,170.08227,[M-H]-,20.0,val,CC(=O)NC(C)(C(=O)O)C1CC1 +501668,CC(=O)NC(C)(C(=O)O)C1CC1,170.08227,[M-H]-,60.0,val,CC(=O)NC(C)(C(=O)O)C1CC1 +501669,CC(=O)NC(C)(C(=O)O)C1CC1,170.08227,[M-H]-,30.0,val,CC(=O)NC(C)(C(=O)O)C1CC1 +501670,CC(=O)NC(C)(C(=O)O)C1CC1,170.08227,[M-H]-,20.0,val,CC(=O)NC(C)(C(=O)O)C1CC1 +501671,CC(=O)NC(C)(C(=O)O)C1CC1,170.08227,[M-H]-,60.0,val,CC(=O)NC(C)(C(=O)O)C1CC1 +501672,CC(=O)NC(C)(C(=O)O)C1CC1,170.08227,[M-H]-,30.0,val,CC(=O)NC(C)(C(=O)O)C1CC1 +501673,CC(=O)NC(C)(C(=O)O)C1CC1,170.08227,[M-H]-,20.0,val,CC(=O)NC(C)(C(=O)O)C1CC1 +501674,O=C(O)CC1CCCCC(=O)N1,170.08227,[M-H]-,20.0,val,O=C(O)CC1CCCCC(=O)N1 +501675,O=C(O)CC1CCCCC(=O)N1,170.08227,[M-H]-,20.0,val,O=C(O)CC1CCCCC(=O)N1 +501676,O=C(O)CC1CCCCC(=O)N1,170.08227,[M-H]-,60.0,val,O=C(O)CC1CCCCC(=O)N1 +501677,O=C(O)CC1CCCCC(=O)N1,170.08227,[M-H]-,30.0,val,O=C(O)CC1CCCCC(=O)N1 +501678,O=C(O)CC1CCCCC(=O)N1,170.08227,[M-H]-,20.0,val,O=C(O)CC1CCCCC(=O)N1 +501679,CC(C)N1CC(C(=O)O)CC1=O,170.08227,[M-H]-,20.0,val,CC(C)N1CC(C(=O)O)CC1=O +501680,CC(C)N1CC(C(=O)O)CC1=O,170.08227,[M-H]-,20.0,val,CC(C)N1CC(C(=O)O)CC1=O +501681,CC(C)N1CC(C(=O)O)CC1=O,170.08227,[M-H]-,30.0,val,CC(C)N1CC(C(=O)O)CC1=O +501682,CC(C)N1CC(C(=O)O)CC1=O,170.08227,[M-H]-,20.0,val,CC(C)N1CC(C(=O)O)CC1=O +501683,CC(C)N1CC(C(=O)O)CC1=O,170.08227,[M-H]-,30.0,val,CC(C)N1CC(C(=O)O)CC1=O +501684,CC(C)N1CC(C(=O)O)CC1=O,170.08227,[M-H]-,20.0,val,CC(C)N1CC(C(=O)O)CC1=O +501685,CN1CC(C)(C(=O)O)CCC1=O,170.08227,[M-H]-,20.0,val,CN1CC(C)(C(=O)O)CCC1=O +501686,CN1CC(C)(C(=O)O)CCC1=O,170.08227,[M-H]-,20.0,val,CN1CC(C)(C(=O)O)CCC1=O +501687,CN1CC(C)(C(=O)O)CCC1=O,170.08227,[M-H]-,30.0,val,CN1CC(C)(C(=O)O)CCC1=O +501688,CN1CC(C)(C(=O)O)CCC1=O,170.08227,[M-H]-,20.0,val,CN1CC(C)(C(=O)O)CCC1=O +501689,CN1CC(C)(C(=O)O)CCC1=O,170.08227,[M-H]-,30.0,val,CN1CC(C)(C(=O)O)CCC1=O +501690,CN1CC(C)(C(=O)O)CCC1=O,170.08227,[M-H]-,20.0,val,CN1CC(C)(C(=O)O)CCC1=O +501691,CC(=O)N1CCCCC1C(=O)O,170.08227,[M-H]-,20.0,val,CC(=O)N1CCCCC1C(=O)O +501692,CC(=O)N1CCCCC1C(=O)O,170.08227,[M-H]-,20.0,val,CC(=O)N1CCCCC1C(=O)O +501693,CC(=O)N1CCCCC1C(=O)O,170.08227,[M-H]-,30.0,val,CC(=O)N1CCCCC1C(=O)O +501694,CC(=O)N1CCCCC1C(=O)O,170.08227,[M-H]-,20.0,val,CC(=O)N1CCCCC1C(=O)O +501695,CCC(=O)N1CCC(C(=O)O)C1,170.08227,[M-H]-,20.0,val,CCC(=O)N1CCC(C(=O)O)C1 +501696,CCC(=O)N1CCC(C(=O)O)C1,170.08227,[M-H]-,20.0,val,CCC(=O)N1CCC(C(=O)O)C1 +501697,CCC(=O)N1CCC(C(=O)O)C1,170.08227,[M-H]-,60.0,val,CCC(=O)N1CCC(C(=O)O)C1 +501698,CCC(=O)N1CCC(C(=O)O)C1,170.08227,[M-H]-,30.0,val,CCC(=O)N1CCC(C(=O)O)C1 +501699,CCC(=O)N1CCC(C(=O)O)C1,170.08227,[M-H]-,20.0,val,CCC(=O)N1CCC(C(=O)O)C1 +501700,CCC(=O)N1CCC(C(=O)O)C1,170.08227,[M-H]-,60.0,val,CCC(=O)N1CCC(C(=O)O)C1 +501701,CCC(=O)N1CCC(C(=O)O)C1,170.08227,[M-H]-,30.0,val,CCC(=O)N1CCC(C(=O)O)C1 +501702,CCC(=O)N1CCC(C(=O)O)C1,170.08227,[M-H]-,20.0,val,CCC(=O)N1CCC(C(=O)O)C1 +501703,CCC(=O)N1CCC(C(=O)O)C1,172.09682,[M+H]+,20.0,val,CCC(=O)N1CCC(C(=O)O)C1 +501704,CCC(=O)N1CCC(C(=O)O)C1,172.09682,[M+H]+,20.0,val,CCC(=O)N1CCC(C(=O)O)C1 +501705,CCC(=O)N1CCC(C(=O)O)C1,172.09682,[M+H]+,60.0,val,CCC(=O)N1CCC(C(=O)O)C1 +501706,CCC(=O)N1CCC(C(=O)O)C1,172.09682,[M+H]+,30.0,val,CCC(=O)N1CCC(C(=O)O)C1 +501707,CCC(=O)N1CCC(C(=O)O)C1,172.09682,[M+H]+,20.0,val,CCC(=O)N1CCC(C(=O)O)C1 +501708,CC(NC(=O)C1CCC1)C(=O)O,172.09682,[M+H]+,20.0,val,CC(NC(=O)C1CCC1)C(=O)O +501709,CC(NC(=O)C1CCC1)C(=O)O,172.09682,[M+H]+,20.0,val,CC(NC(=O)C1CCC1)C(=O)O +501710,CC(NC(=O)C1CCC1)C(=O)O,172.09682,[M+H]+,60.0,val,CC(NC(=O)C1CCC1)C(=O)O +501711,CC(NC(=O)C1CCC1)C(=O)O,172.09682,[M+H]+,15.0,val,CC(NC(=O)C1CCC1)C(=O)O +501712,CC(NC(=O)C1CCC1)C(=O)O,172.09682,[M+H]+,20.0,val,CC(NC(=O)C1CCC1)C(=O)O +501713,O=C(O)CNC(=O)C1CCCC1,172.09682,[M+H]+,20.0,val,O=C(O)CNC(=O)C1CCCC1 +501714,O=C(O)CNC(=O)C1CCCC1,172.09682,[M+H]+,20.0,val,O=C(O)CNC(=O)C1CCCC1 +501715,O=C(O)CNC(=O)C1CCCC1,172.09682,[M+H]+,60.0,val,O=C(O)CNC(=O)C1CCCC1 +501716,O=C(O)CNC(=O)C1CCCC1,172.09682,[M+H]+,15.0,val,O=C(O)CNC(=O)C1CCCC1 +501717,O=C(O)CNC(=O)C1CCCC1,172.09682,[M+H]+,20.0,val,O=C(O)CNC(=O)C1CCCC1 +501718,O=C(O)CNC(=O)C1CCCC1,172.09682,[M+H]+,60.0,val,O=C(O)CNC(=O)C1CCCC1 +501719,O=C(O)CNC(=O)C1CCCC1,172.09682,[M+H]+,15.0,val,O=C(O)CNC(=O)C1CCCC1 +501720,O=C(O)CNC(=O)C1CCCC1,172.09682,[M+H]+,20.0,val,O=C(O)CNC(=O)C1CCCC1 +501721,CC(=O)N1CCC(C)(C(=O)O)C1,172.09682,[M+H]+,20.0,val,CC(=O)N1CCC(C)(C(=O)O)C1 +501722,CC(=O)N1CCC(C)(C(=O)O)C1,172.09682,[M+H]+,20.0,val,CC(=O)N1CCC(C)(C(=O)O)C1 +501723,CC(=O)N1CCC(C)(C(=O)O)C1,172.09682,[M+H]+,60.0,val,CC(=O)N1CCC(C)(C(=O)O)C1 +501724,CC(=O)N1CCC(C)(C(=O)O)C1,172.09682,[M+H]+,30.0,val,CC(=O)N1CCC(C)(C(=O)O)C1 +501725,CC(=O)N1CCC(C)(C(=O)O)C1,172.09682,[M+H]+,20.0,val,CC(=O)N1CCC(C)(C(=O)O)C1 +501726,CC(=O)N1CCC(C)(C(=O)O)C1,172.09682,[M+H]+,60.0,val,CC(=O)N1CCC(C)(C(=O)O)C1 +501727,CC(=O)N1CCC(C)(C(=O)O)C1,172.09682,[M+H]+,30.0,val,CC(=O)N1CCC(C)(C(=O)O)C1 +501728,CC(=O)N1CCC(C)(C(=O)O)C1,172.09682,[M+H]+,20.0,val,CC(=O)N1CCC(C)(C(=O)O)C1 +501729,CC(=O)N1CCC(C(=O)O)CC1,172.09682,[M+H]+,20.0,val,CC(=O)N1CCC(C(=O)O)CC1 +501730,CC(=O)N1CCC(C(=O)O)CC1,172.09682,[M+H]+,20.0,val,CC(=O)N1CCC(C(=O)O)CC1 +501731,CC(=O)N1CCC(C(=O)O)CC1,172.09682,[M+H]+,60.0,val,CC(=O)N1CCC(C(=O)O)CC1 +501732,CC(=O)N1CCC(C(=O)O)CC1,172.09682,[M+H]+,30.0,val,CC(=O)N1CCC(C(=O)O)CC1 +501733,CC(=O)N1CCC(C(=O)O)CC1,172.09682,[M+H]+,20.0,val,CC(=O)N1CCC(C(=O)O)CC1 +501734,CC(=O)N1CCC(C(=O)O)CC1,172.09682,[M+H]+,60.0,val,CC(=O)N1CCC(C(=O)O)CC1 +501735,CC(=O)N1CCC(C(=O)O)CC1,172.09682,[M+H]+,30.0,val,CC(=O)N1CCC(C(=O)O)CC1 +501736,CC(=O)N1CCC(C(=O)O)CC1,172.09682,[M+H]+,20.0,val,CC(=O)N1CCC(C(=O)O)CC1 +501737,CC(=O)NC1(C(=O)O)CCCC1,172.09682,[M+H]+,20.0,val,CC(=O)NC1(C(=O)O)CCCC1 +501738,CC(=O)NC1(C(=O)O)CCCC1,172.09682,[M+H]+,20.0,val,CC(=O)NC1(C(=O)O)CCCC1 +501739,CC(=O)NC1(C(=O)O)CCCC1,172.09682,[M+H]+,60.0,val,CC(=O)NC1(C(=O)O)CCCC1 +501740,CC(=O)NC1(C(=O)O)CCCC1,172.09682,[M+H]+,15.0,val,CC(=O)NC1(C(=O)O)CCCC1 +501741,CC(=O)NC1(C(=O)O)CCCC1,172.09682,[M+H]+,20.0,val,CC(=O)NC1(C(=O)O)CCCC1 +501742,CN1CC(C)(C(=O)O)CCC1=O,172.09682,[M+H]+,20.0,val,CN1CC(C)(C(=O)O)CCC1=O +501743,CN1CC(C)(C(=O)O)CCC1=O,172.09682,[M+H]+,20.0,val,CN1CC(C)(C(=O)O)CCC1=O +501744,CN1CC(C)(C(=O)O)CCC1=O,172.09682,[M+H]+,30.0,val,CN1CC(C)(C(=O)O)CCC1=O +501745,CN1CC(C)(C(=O)O)CCC1=O,172.09682,[M+H]+,60.0,val,CN1CC(C)(C(=O)O)CCC1=O +501746,CN1CC(C)(C(=O)O)CCC1=O,172.09682,[M+H]+,15.0,val,CN1CC(C)(C(=O)O)CCC1=O +501747,CN1CC(C)(C(=O)O)CCC1=O,172.09682,[M+H]+,20.0,val,CN1CC(C)(C(=O)O)CCC1=O +501748,CN1CC(C)(C(=O)O)CCC1=O,172.09682,[M+H]+,60.0,val,CN1CC(C)(C(=O)O)CCC1=O +501749,CN1CC(C)(C(=O)O)CCC1=O,172.09682,[M+H]+,20.0,val,CN1CC(C)(C(=O)O)CCC1=O +501750,O=C(O)CN1CCCCCC1=O,172.09682,[M+H]+,20.0,val,O=C(O)CN1CCCCCC1=O +501751,O=C(O)CN1CCCCCC1=O,172.09682,[M+H]+,20.0,val,O=C(O)CN1CCCCCC1=O +501752,O=C(O)CN1CCCCCC1=O,172.09682,[M+H]+,60.0,val,O=C(O)CN1CCCCCC1=O +501753,O=C(O)CN1CCCCCC1=O,172.09682,[M+H]+,15.0,val,O=C(O)CN1CCCCCC1=O +501754,O=C(O)CN1CCCCCC1=O,172.09682,[M+H]+,20.0,val,O=C(O)CN1CCCCCC1=O +501755,CCC(C(=O)O)N1CCCC1=O,172.09682,[M+H]+,20.0,val,CCC(C(=O)O)N1CCCC1=O +501756,CCC(C(=O)O)N1CCCC1=O,172.09682,[M+H]+,20.0,val,CCC(C(=O)O)N1CCCC1=O +501757,CCC(C(=O)O)N1CCCC1=O,172.09682,[M+H]+,30.0,val,CCC(C(=O)O)N1CCCC1=O +501758,CCC(C(=O)O)N1CCCC1=O,172.09682,[M+H]+,60.0,val,CCC(C(=O)O)N1CCCC1=O +501759,CCC(C(=O)O)N1CCCC1=O,172.09682,[M+H]+,15.0,val,CCC(C(=O)O)N1CCCC1=O +501760,CCC(C(=O)O)N1CCCC1=O,172.09682,[M+H]+,20.0,val,CCC(C(=O)O)N1CCCC1=O +501761,CCC(C(=O)O)N1CCCC1=O,172.09682,[M+H]+,60.0,val,CCC(C(=O)O)N1CCCC1=O +501762,CCC(C(=O)O)N1CCCC1=O,172.09682,[M+H]+,20.0,val,CCC(C(=O)O)N1CCCC1=O +501763,O=C(O)CC1CCCCNC1=O,154.08626,[M+H-H2O]+,20.0,val,O=C(O)CC1CCCCNC1=O +501764,O=C(O)CC1CCCCNC1=O,154.08626,[M+H-H2O]+,20.0,val,O=C(O)CC1CCCCNC1=O +501765,O=C(O)CC1CCCCNC1=O,154.08626,[M+H-H2O]+,60.0,val,O=C(O)CC1CCCCNC1=O +501766,O=C(O)CC1CCCCNC1=O,154.08626,[M+H-H2O]+,20.0,val,O=C(O)CC1CCCCNC1=O +501767,O=C(O)CC1CCCCNC1=O,154.08626,[M+H-H2O]+,45.0,val,O=C(O)CC1CCCCNC1=O +501768,O=C(O)CC1CCCCNC1=O,172.09682,[M+H]+,20.0,val,O=C(O)CC1CCCCNC1=O +501769,O=C(O)CC1CCCCNC1=O,172.09682,[M+H]+,20.0,val,O=C(O)CC1CCCCNC1=O +501770,O=C(O)CC1CCCCNC1=O,172.09682,[M+H]+,60.0,val,O=C(O)CC1CCCCNC1=O +501771,O=C(O)CC1CCCCNC1=O,172.09682,[M+H]+,15.0,val,O=C(O)CC1CCCCNC1=O +501772,O=C(O)CC1CCCCNC1=O,172.09682,[M+H]+,20.0,val,O=C(O)CC1CCCCNC1=O +501773,CC(C(=O)O)N1CCCCC1=O,172.09682,[M+H]+,20.0,val,CC(C(=O)O)N1CCCCC1=O +501774,CC(C(=O)O)N1CCCCC1=O,172.09682,[M+H]+,20.0,val,CC(C(=O)O)N1CCCCC1=O +501775,CC(C(=O)O)N1CCCCC1=O,172.09682,[M+H]+,30.0,val,CC(C(=O)O)N1CCCCC1=O +501776,CC(C(=O)O)N1CCCCC1=O,172.09682,[M+H]+,60.0,val,CC(C(=O)O)N1CCCCC1=O +501777,CC(C(=O)O)N1CCCCC1=O,172.09682,[M+H]+,15.0,val,CC(C(=O)O)N1CCCCC1=O +501778,CC(C(=O)O)N1CCCCC1=O,172.09682,[M+H]+,20.0,val,CC(C(=O)O)N1CCCCC1=O +501779,CC(C(=O)O)N1CCCCC1=O,172.09682,[M+H]+,60.0,val,CC(C(=O)O)N1CCCCC1=O +501780,CC(C(=O)O)N1CCCCC1=O,172.09682,[M+H]+,20.0,val,CC(C(=O)O)N1CCCCC1=O +501781,CC(=O)N1CCCC(C(=O)O)C1,154.08626,[M+H-H2O]+,20.0,val,CC(=O)N1CCCC(C(=O)O)C1 +501782,CC(=O)N1CCCC(C(=O)O)C1,154.08626,[M+H-H2O]+,20.0,val,CC(=O)N1CCCC(C(=O)O)C1 +501783,CC(=O)N1CCCC(C(=O)O)C1,154.08626,[M+H-H2O]+,60.0,val,CC(=O)N1CCCC(C(=O)O)C1 +501784,CC(=O)N1CCCC(C(=O)O)C1,154.08626,[M+H-H2O]+,30.0,val,CC(=O)N1CCCC(C(=O)O)C1 +501785,CC(=O)N1CCCC(C(=O)O)C1,154.08626,[M+H-H2O]+,20.0,val,CC(=O)N1CCCC(C(=O)O)C1 +501786,CC(=O)N1CCCC(C(=O)O)C1,172.09682,[M+H]+,20.0,val,CC(=O)N1CCCC(C(=O)O)C1 +501787,CC(=O)N1CCCC(C(=O)O)C1,172.09682,[M+H]+,20.0,val,CC(=O)N1CCCC(C(=O)O)C1 +501788,CC(=O)N1CCCC(C(=O)O)C1,172.09682,[M+H]+,60.0,val,CC(=O)N1CCCC(C(=O)O)C1 +501789,CC(=O)N1CCCC(C(=O)O)C1,172.09682,[M+H]+,30.0,val,CC(=O)N1CCCC(C(=O)O)C1 +501790,CC(=O)N1CCCC(C(=O)O)C1,172.09682,[M+H]+,20.0,val,CC(=O)N1CCCC(C(=O)O)C1 +501791,CC(=O)N1CCCC(C(=O)O)C1,172.09682,[M+H]+,60.0,val,CC(=O)N1CCCC(C(=O)O)C1 +501792,CC(=O)N1CCCC(C(=O)O)C1,172.09682,[M+H]+,30.0,val,CC(=O)N1CCCC(C(=O)O)C1 +501793,CC(=O)N1CCCC(C(=O)O)C1,172.09682,[M+H]+,20.0,val,CC(=O)N1CCCC(C(=O)O)C1 +501794,CC(=O)N1CCCC(C(=O)O)C1,194.07876,[M+Na]+,20.0,val,CC(=O)N1CCCC(C(=O)O)C1 +501795,CC(=O)N1CCCC(C(=O)O)C1,194.07876,[M+Na]+,20.0,val,CC(=O)N1CCCC(C(=O)O)C1 +501796,CC(=O)N1CCCC(C(=O)O)C1,194.07876,[M+Na]+,60.0,val,CC(=O)N1CCCC(C(=O)O)C1 +501797,CC(=O)N1CCCC(C(=O)O)C1,194.07876,[M+Na]+,30.0,val,CC(=O)N1CCCC(C(=O)O)C1 +501798,CC(=O)N1CCCC(C(=O)O)C1,194.07876,[M+Na]+,20.0,val,CC(=O)N1CCCC(C(=O)O)C1 +501799,CC(C)C1(C(=O)O)CNC(=O)C1,172.09682,[M+H]+,20.0,val,CC(C)C1(C(=O)O)CNC(=O)C1 +501800,CC(C)C1(C(=O)O)CNC(=O)C1,172.09682,[M+H]+,20.0,val,CC(C)C1(C(=O)O)CNC(=O)C1 +501801,CC(C)C1(C(=O)O)CNC(=O)C1,172.09682,[M+H]+,60.0,val,CC(C)C1(C(=O)O)CNC(=O)C1 +501802,CC(C)C1(C(=O)O)CNC(=O)C1,172.09682,[M+H]+,30.0,val,CC(C)C1(C(=O)O)CNC(=O)C1 +501803,CC(C)C1(C(=O)O)CNC(=O)C1,172.09682,[M+H]+,20.0,val,CC(C)C1(C(=O)O)CNC(=O)C1 +501804,CC1(CCC(=O)O)CCC(=O)N1,154.08626,[M+H-H2O]+,30.0,val,CC1(CCC(=O)O)CCC(=O)N1 +501805,CC1(CCC(=O)O)CCC(=O)N1,154.08626,[M+H-H2O]+,30.0,val,CC1(CCC(=O)O)CCC(=O)N1 +501806,CC1(CCC(=O)O)CCC(=O)N1,154.08626,[M+H-H2O]+,20.0,val,CC1(CCC(=O)O)CCC(=O)N1 +501807,CC1(CCC(=O)O)CCC(=O)N1,154.08626,[M+H-H2O]+,60.0,val,CC1(CCC(=O)O)CCC(=O)N1 +501808,CC1(CCC(=O)O)CCC(=O)N1,154.08626,[M+H-H2O]+,30.0,val,CC1(CCC(=O)O)CCC(=O)N1 +501809,CC1(CCC(=O)O)CCC(=O)N1,172.09682,[M+H]+,20.0,val,CC1(CCC(=O)O)CCC(=O)N1 +501810,CC1(CCC(=O)O)CCC(=O)N1,172.09682,[M+H]+,20.0,val,CC1(CCC(=O)O)CCC(=O)N1 +501811,CC1(CCC(=O)O)CCC(=O)N1,172.09682,[M+H]+,60.0,val,CC1(CCC(=O)O)CCC(=O)N1 +501812,CC1(CCC(=O)O)CCC(=O)N1,172.09682,[M+H]+,30.0,val,CC1(CCC(=O)O)CCC(=O)N1 +501813,CC1(CCC(=O)O)CCC(=O)N1,172.09682,[M+H]+,20.0,val,CC1(CCC(=O)O)CCC(=O)N1 +501814,CC1(CCC(=O)O)CCC(=O)N1,172.09682,[M+H]+,60.0,val,CC1(CCC(=O)O)CCC(=O)N1 +501815,CC1(CCC(=O)O)CCC(=O)N1,172.09682,[M+H]+,30.0,val,CC1(CCC(=O)O)CCC(=O)N1 +501816,CC1(CCC(=O)O)CCC(=O)N1,172.09682,[M+H]+,20.0,val,CC1(CCC(=O)O)CCC(=O)N1 +501817,CC1(CCC(=O)O)CCC(=O)N1,194.07876,[M+Na]+,20.0,val,CC1(CCC(=O)O)CCC(=O)N1 +501818,CC1(CCC(=O)O)CCC(=O)N1,194.07876,[M+Na]+,30.0,val,CC1(CCC(=O)O)CCC(=O)N1 +501819,CC1(CCC(=O)O)CCC(=O)N1,194.07876,[M+Na]+,20.0,val,CC1(CCC(=O)O)CCC(=O)N1 +501820,O=C(O)CC1CCCCC(=O)N1,172.09682,[M+H]+,20.0,val,O=C(O)CC1CCCCC(=O)N1 +501821,O=C(O)CC1CCCCC(=O)N1,172.09682,[M+H]+,20.0,val,O=C(O)CC1CCCCC(=O)N1 +501822,O=C(O)CC1CCCCC(=O)N1,172.09682,[M+H]+,60.0,val,O=C(O)CC1CCCCC(=O)N1 +501823,O=C(O)CC1CCCCC(=O)N1,172.09682,[M+H]+,30.0,val,O=C(O)CC1CCCCC(=O)N1 +501824,O=C(O)CC1CCCCC(=O)N1,172.09682,[M+H]+,20.0,val,O=C(O)CC1CCCCC(=O)N1 +501825,O=C(O)CC1CCCCC(=O)N1,172.09682,[M+H]+,60.0,val,O=C(O)CC1CCCCC(=O)N1 +501826,O=C(O)CC1CCCCC(=O)N1,172.09682,[M+H]+,30.0,val,O=C(O)CC1CCCCC(=O)N1 +501827,O=C(O)CC1CCCCC(=O)N1,172.09682,[M+H]+,20.0,val,O=C(O)CC1CCCCC(=O)N1 +501828,CCN1C(=O)CCC1CC(=O)O,172.09682,[M+H]+,20.0,val,CCN1C(=O)CCC1CC(=O)O +501829,CCN1C(=O)CCC1CC(=O)O,172.09682,[M+H]+,20.0,val,CCN1C(=O)CCC1CC(=O)O +501830,CCN1C(=O)CCC1CC(=O)O,172.09682,[M+H]+,60.0,val,CCN1C(=O)CCC1CC(=O)O +501831,CCN1C(=O)CCC1CC(=O)O,172.09682,[M+H]+,30.0,val,CCN1C(=O)CCC1CC(=O)O +501832,CCN1C(=O)CCC1CC(=O)O,172.09682,[M+H]+,20.0,val,CCN1C(=O)CCC1CC(=O)O +501833,CCN1C(=O)CCC1CC(=O)O,172.09682,[M+H]+,60.0,val,CCN1C(=O)CCC1CC(=O)O +501834,CCN1C(=O)CCC1CC(=O)O,172.09682,[M+H]+,30.0,val,CCN1C(=O)CCC1CC(=O)O +501835,CCN1C(=O)CCC1CC(=O)O,172.09682,[M+H]+,20.0,val,CCN1C(=O)CCC1CC(=O)O +501836,CC(=O)NC(C)(C(=O)O)C1CC1,172.09682,[M+H]+,20.0,val,CC(=O)NC(C)(C(=O)O)C1CC1 +501837,CC(=O)NC(C)(C(=O)O)C1CC1,172.09682,[M+H]+,20.0,val,CC(=O)NC(C)(C(=O)O)C1CC1 +501838,CC(=O)NC(C)(C(=O)O)C1CC1,172.09682,[M+H]+,60.0,val,CC(=O)NC(C)(C(=O)O)C1CC1 +501839,CC(=O)NC(C)(C(=O)O)C1CC1,172.09682,[M+H]+,15.0,val,CC(=O)NC(C)(C(=O)O)C1CC1 +501840,CC(=O)NC(C)(C(=O)O)C1CC1,172.09682,[M+H]+,20.0,val,CC(=O)NC(C)(C(=O)O)C1CC1 +501841,CC(C)N1CC(C(=O)O)CC1=O,172.09682,[M+H]+,20.0,val,CC(C)N1CC(C(=O)O)CC1=O +501842,CC(C)N1CC(C(=O)O)CC1=O,172.09682,[M+H]+,20.0,val,CC(C)N1CC(C(=O)O)CC1=O +501843,CC(C)N1CC(C(=O)O)CC1=O,172.09682,[M+H]+,60.0,val,CC(C)N1CC(C(=O)O)CC1=O +501844,CC(C)N1CC(C(=O)O)CC1=O,172.09682,[M+H]+,15.0,val,CC(C)N1CC(C(=O)O)CC1=O +501845,CC(C)N1CC(C(=O)O)CC1=O,172.09682,[M+H]+,20.0,val,CC(C)N1CC(C(=O)O)CC1=O +501846,CC(CC(=O)O)N1CCCC1=O,154.08626,[M+H-H2O]+,20.0,val,CC(CC(=O)O)N1CCCC1=O +501847,CC(CC(=O)O)N1CCCC1=O,154.08626,[M+H-H2O]+,20.0,val,CC(CC(=O)O)N1CCCC1=O +501848,CC(CC(=O)O)N1CCCC1=O,154.08626,[M+H-H2O]+,60.0,val,CC(CC(=O)O)N1CCCC1=O +501849,CC(CC(=O)O)N1CCCC1=O,154.08626,[M+H-H2O]+,15.0,val,CC(CC(=O)O)N1CCCC1=O +501850,CC(CC(=O)O)N1CCCC1=O,154.08626,[M+H-H2O]+,20.0,val,CC(CC(=O)O)N1CCCC1=O +501851,CC(CC(=O)O)N1CCCC1=O,172.09682,[M+H]+,20.0,val,CC(CC(=O)O)N1CCCC1=O +501852,CC(CC(=O)O)N1CCCC1=O,172.09682,[M+H]+,20.0,val,CC(CC(=O)O)N1CCCC1=O +501853,CC(CC(=O)O)N1CCCC1=O,172.09682,[M+H]+,15.0,val,CC(CC(=O)O)N1CCCC1=O +501854,CC(CC(=O)O)N1CCCC1=O,172.09682,[M+H]+,60.0,val,CC(CC(=O)O)N1CCCC1=O +501855,CC(CC(=O)O)N1CCCC1=O,172.09682,[M+H]+,30.0,val,CC(CC(=O)O)N1CCCC1=O +501856,CC(CC(=O)O)N1CCCC1=O,172.09682,[M+H]+,20.0,val,CC(CC(=O)O)N1CCCC1=O +501857,CC(CC(=O)O)N1CCCC1=O,172.09682,[M+H]+,60.0,val,CC(CC(=O)O)N1CCCC1=O +501858,CC(CC(=O)O)N1CCCC1=O,172.09682,[M+H]+,20.0,val,CC(CC(=O)O)N1CCCC1=O +501859,CC(CC(=O)O)N1CCCC1=O,194.07876,[M+Na]+,20.0,val,CC(CC(=O)O)N1CCCC1=O +501860,CC(CC(=O)O)N1CCCC1=O,194.07876,[M+Na]+,20.0,val,CC(CC(=O)O)N1CCCC1=O +501861,CC(CC(=O)O)N1CCCC1=O,194.07876,[M+Na]+,60.0,val,CC(CC(=O)O)N1CCCC1=O +501862,CC(CC(=O)O)N1CCCC1=O,194.07876,[M+Na]+,30.0,val,CC(CC(=O)O)N1CCCC1=O +501863,CC(CC(=O)O)N1CCCC1=O,194.07876,[M+Na]+,20.0,val,CC(CC(=O)O)N1CCCC1=O +501864,CC(=O)N1CCCCC1C(=O)O,172.09682,[M+H]+,20.0,val,CC(=O)N1CCCCC1C(=O)O +501865,CC(=O)N1CCCCC1C(=O)O,172.09682,[M+H]+,20.0,val,CC(=O)N1CCCCC1C(=O)O +501866,CC(=O)N1CCCCC1C(=O)O,172.09682,[M+H]+,60.0,val,CC(=O)N1CCCCC1C(=O)O +501867,CC(=O)N1CCCCC1C(=O)O,172.09682,[M+H]+,15.0,val,CC(=O)N1CCCCC1C(=O)O +501868,CC(=O)N1CCCCC1C(=O)O,172.09682,[M+H]+,20.0,val,CC(=O)N1CCCCC1C(=O)O +501869,C[C@]12CCCN1S(=O)(=O)[C@H](C(=O)O)C2,218.04925,[M-H]-,20.0,val,C[C@]12CCCN1S(=O)(=O)[C@H](C(=O)O)C2 +501870,C[C@]12CCCN1S(=O)(=O)[C@H](C(=O)O)C2,218.04925,[M-H]-,20.0,val,C[C@]12CCCN1S(=O)(=O)[C@H](C(=O)O)C2 +501871,C[C@]12CCCN1S(=O)(=O)[C@H](C(=O)O)C2,218.04925,[M-H]-,60.0,val,C[C@]12CCCN1S(=O)(=O)[C@H](C(=O)O)C2 +501872,C[C@]12CCCN1S(=O)(=O)[C@H](C(=O)O)C2,218.04925,[M-H]-,15.0,val,C[C@]12CCCN1S(=O)(=O)[C@H](C(=O)O)C2 +501873,C[C@]12CCCN1S(=O)(=O)[C@H](C(=O)O)C2,218.04925,[M-H]-,20.0,val,C[C@]12CCCN1S(=O)(=O)[C@H](C(=O)O)C2 +501874,C[C@]12CCCN1S(=O)(=O)[C@H](C(=O)O)C2,220.06381,[M+H]+,30.0,val,C[C@]12CCCN1S(=O)(=O)[C@H](C(=O)O)C2 +501875,C[C@]12CCCN1S(=O)(=O)[C@H](C(=O)O)C2,220.06381,[M+H]+,30.0,val,C[C@]12CCCN1S(=O)(=O)[C@H](C(=O)O)C2 +501876,C[C@]12CCCN1S(=O)(=O)[C@H](C(=O)O)C2,220.06381,[M+H]+,20.0,val,C[C@]12CCCN1S(=O)(=O)[C@H](C(=O)O)C2 +501877,C[C@]12CCCN1S(=O)(=O)[C@H](C(=O)O)C2,220.06381,[M+H]+,60.0,val,C[C@]12CCCN1S(=O)(=O)[C@H](C(=O)O)C2 +501878,C[C@]12CCCN1S(=O)(=O)[C@H](C(=O)O)C2,220.06381,[M+H]+,30.0,val,C[C@]12CCCN1S(=O)(=O)[C@H](C(=O)O)C2 +501879,CCOP(=O)(Cc1csc(N)n1)OCC,251.06138,[M+H]+,20.0,val,CCOP(=O)(Cc1csc(N)n1)OCC +501880,CCOP(=O)(Cc1csc(N)n1)OCC,251.06138,[M+H]+,20.0,val,CCOP(=O)(Cc1csc(N)n1)OCC +501881,CCOP(=O)(Cc1csc(N)n1)OCC,251.06138,[M+H]+,60.0,val,CCOP(=O)(Cc1csc(N)n1)OCC +501882,CCOP(=O)(Cc1csc(N)n1)OCC,251.06138,[M+H]+,30.0,val,CCOP(=O)(Cc1csc(N)n1)OCC +501883,CCOP(=O)(Cc1csc(N)n1)OCC,251.06138,[M+H]+,20.0,val,CCOP(=O)(Cc1csc(N)n1)OCC +501884,CCOP(=O)(Cc1csc(N)n1)OCC,251.06138,[M+H]+,30.0,val,CCOP(=O)(Cc1csc(N)n1)OCC +501885,CCOP(=O)(Cc1csc(N)n1)OCC,251.06138,[M+H]+,60.0,val,CCOP(=O)(Cc1csc(N)n1)OCC +501886,CCOP(=O)(Cc1csc(N)n1)OCC,251.06138,[M+H]+,20.0,val,CCOP(=O)(Cc1csc(N)n1)OCC +501887,CCOP(=O)(Cc1csc(N)n1)OCC,273.04332,[M+Na]+,30.0,val,CCOP(=O)(Cc1csc(N)n1)OCC +501888,CCOP(=O)(Cc1csc(N)n1)OCC,273.04332,[M+Na]+,30.0,val,CCOP(=O)(Cc1csc(N)n1)OCC +501889,CCOP(=O)(Cc1csc(N)n1)OCC,273.04332,[M+Na]+,20.0,val,CCOP(=O)(Cc1csc(N)n1)OCC +501890,CCOP(=O)(Cc1csc(N)n1)OCC,273.04332,[M+Na]+,60.0,val,CCOP(=O)(Cc1csc(N)n1)OCC +501891,CCOP(=O)(Cc1csc(N)n1)OCC,273.04332,[M+Na]+,30.0,val,CCOP(=O)(Cc1csc(N)n1)OCC +501892,CN1C2CCC1CC(O)C2,142.12264,[M+H]+,20.0,val,CN1C2CCC1CC(O)C2 +501893,CN1C2CCC1CC(O)C2,142.12264,[M+H]+,20.0,val,CN1C2CCC1CC(O)C2 +501894,CN1C2CCC1CC(O)C2,142.12264,[M+H]+,60.0,val,CN1C2CCC1CC(O)C2 +501895,CN1C2CCC1CC(O)C2,142.12264,[M+H]+,20.0,val,CN1C2CCC1CC(O)C2 +501896,CN1C2CCC1CC(O)C2,142.12264,[M+H]+,60.0,val,CN1C2CCC1CC(O)C2 +501897,CN1C2CCC1CC(O)C2,142.12264,[M+H]+,20.0,val,CN1C2CCC1CC(O)C2 +501898,CN1[C@@H]2CC[C@H]1CC(O)C2,142.12264,[M+H]+,20.0,val,CN1[C@@H]2CC[C@H]1CC(O)C2 +501899,CN1[C@@H]2CC[C@H]1CC(O)C2,142.12264,[M+H]+,20.0,val,CN1[C@@H]2CC[C@H]1CC(O)C2 +501900,CN1[C@@H]2CC[C@H]1CC(O)C2,142.12264,[M+H]+,60.0,val,CN1[C@@H]2CC[C@H]1CC(O)C2 +501901,CN1[C@@H]2CC[C@H]1CC(O)C2,142.12264,[M+H]+,20.0,val,CN1[C@@H]2CC[C@H]1CC(O)C2 +501902,CN1[C@@H]2CC[C@H]1CC(O)C2,142.12264,[M+H]+,20.0,val,CN1[C@@H]2CC[C@H]1CC(O)C2 +501903,CN1[C@@H]2CC[C@H]1CC(O)C2,142.12264,[M+H]+,60.0,val,CN1[C@@H]2CC[C@H]1CC(O)C2 +501904,CN1[C@@H]2CC[C@H]1CC(O)C2,124.11208,[M+H-H2O]+,20.0,val,CN1[C@@H]2CC[C@H]1CC(O)C2 +501905,CN1[C@@H]2CC[C@H]1CC(O)C2,124.11208,[M+H-H2O]+,20.0,val,CN1[C@@H]2CC[C@H]1CC(O)C2 +501906,CN1[C@@H]2CC[C@H]1CC(O)C2,124.11208,[M+H-H2O]+,45.0,val,CN1[C@@H]2CC[C@H]1CC(O)C2 +501907,CN1[C@@H]2CC[C@H]1CC(O)C2,124.11208,[M+H-H2O]+,60.0,val,CN1[C@@H]2CC[C@H]1CC(O)C2 +501908,CN1[C@@H]2CC[C@H]1CC(O)C2,124.11208,[M+H-H2O]+,20.0,val,CN1[C@@H]2CC[C@H]1CC(O)C2 +501909,CN1[C@@H]2CC[C@H]1CC(O)C2,142.12264,[M+H]+,20.0,val,CN1[C@@H]2CC[C@H]1CC(O)C2 +501910,CN1[C@@H]2CC[C@H]1CC(O)C2,142.12264,[M+H]+,20.0,val,CN1[C@@H]2CC[C@H]1CC(O)C2 +501911,CN1[C@@H]2CC[C@H]1CC(O)C2,142.12264,[M+H]+,45.0,val,CN1[C@@H]2CC[C@H]1CC(O)C2 +501912,CN1[C@@H]2CC[C@H]1CC(O)C2,142.12264,[M+H]+,60.0,val,CN1[C@@H]2CC[C@H]1CC(O)C2 +501913,CN1[C@@H]2CC[C@H]1CC(O)C2,142.12264,[M+H]+,20.0,val,CN1[C@@H]2CC[C@H]1CC(O)C2 +501914,CN1[C@@H]2CC[C@H]1CC(O)C2,142.12264,[M+H]+,20.0,val,CN1[C@@H]2CC[C@H]1CC(O)C2 +501915,CN1[C@@H]2CC[C@H]1CC(O)C2,142.12264,[M+H]+,45.0,val,CN1[C@@H]2CC[C@H]1CC(O)C2 +501916,CN1[C@@H]2CC[C@H]1CC(O)C2,142.12264,[M+H]+,60.0,val,CN1[C@@H]2CC[C@H]1CC(O)C2 +501917,CC1CCC(C(=O)O)NC1C,158.11755,[M+H]+,20.0,val,CC1CCC(C(=O)O)NC1C +501918,CC1CCC(C(=O)O)NC1C,158.11755,[M+H]+,20.0,val,CC1CCC(C(=O)O)NC1C +501919,CC1CCC(C(=O)O)NC1C,158.11755,[M+H]+,30.0,val,CC1CCC(C(=O)O)NC1C +501920,CC1CCC(C(=O)O)NC1C,158.11755,[M+H]+,60.0,val,CC1CCC(C(=O)O)NC1C +501921,CC1CCC(C(=O)O)NC1C,158.11755,[M+H]+,20.0,val,CC1CCC(C(=O)O)NC1C +501922,CC1CCC(C(=O)O)NC1C,158.11755,[M+H]+,45.0,val,CC1CCC(C(=O)O)NC1C +501923,CC1CCC(C(=O)O)NC1C,158.11755,[M+H]+,60.0,val,CC1CCC(C(=O)O)NC1C +501924,CC1CCC(C(=O)O)NC1C,158.11755,[M+H]+,20.0,val,CC1CCC(C(=O)O)NC1C +501925,CC1CCC(C)N1CC(=O)O,158.11755,[M+H]+,20.0,val,CC1CCC(C)N1CC(=O)O +501926,CC1CCC(C)N1CC(=O)O,158.11755,[M+H]+,20.0,val,CC1CCC(C)N1CC(=O)O +501927,CC1CCC(C)N1CC(=O)O,158.11755,[M+H]+,60.0,val,CC1CCC(C)N1CC(=O)O +501928,CC1CCC(C)N1CC(=O)O,158.11755,[M+H]+,30.0,val,CC1CCC(C)N1CC(=O)O +501929,CC1CCC(C)N1CC(=O)O,158.11755,[M+H]+,20.0,val,CC1CCC(C)N1CC(=O)O +501930,CC1CCC(C)N1CC(=O)O,158.11755,[M+H]+,60.0,val,CC1CCC(C)N1CC(=O)O +501931,CC1CCC(C)N1CC(=O)O,158.11755,[M+H]+,30.0,val,CC1CCC(C)N1CC(=O)O +501932,CC1CCC(C)N1CC(=O)O,158.11755,[M+H]+,20.0,val,CC1CCC(C)N1CC(=O)O +501933,CC(NC1CCCC1)C(=O)O,158.11755,[M+H]+,20.0,val,CC(NC1CCCC1)C(=O)O +501934,CC(NC1CCCC1)C(=O)O,158.11755,[M+H]+,20.0,val,CC(NC1CCCC1)C(=O)O +501935,CC(NC1CCCC1)C(=O)O,158.11755,[M+H]+,60.0,val,CC(NC1CCCC1)C(=O)O +501936,CC(NC1CCCC1)C(=O)O,158.11755,[M+H]+,30.0,val,CC(NC1CCCC1)C(=O)O +501937,CC(NC1CCCC1)C(=O)O,158.11755,[M+H]+,20.0,val,CC(NC1CCCC1)C(=O)O +501938,CC(NC1CCCC1)C(=O)O,158.11755,[M+H]+,60.0,val,CC(NC1CCCC1)C(=O)O +501939,CC(NC1CCCC1)C(=O)O,158.11755,[M+H]+,30.0,val,CC(NC1CCCC1)C(=O)O +501940,CC(NC1CCCC1)C(=O)O,158.11755,[M+H]+,20.0,val,CC(NC1CCCC1)C(=O)O +501941,NC1(C(=O)O)CCCCCC1,158.11755,[M+H]+,20.0,val,NC1(C(=O)O)CCCCCC1 +501942,NC1(C(=O)O)CCCCCC1,158.11755,[M+H]+,20.0,val,NC1(C(=O)O)CCCCCC1 +501943,NC1(C(=O)O)CCCCCC1,158.11755,[M+H]+,60.0,val,NC1(C(=O)O)CCCCCC1 +501944,NC1(C(=O)O)CCCCCC1,158.11755,[M+H]+,30.0,val,NC1(C(=O)O)CCCCCC1 +501945,NC1(C(=O)O)CCCCCC1,158.11755,[M+H]+,20.0,val,NC1(C(=O)O)CCCCCC1 +501946,CN1CCCCC1CC(=O)O,158.11755,[M+H]+,20.0,val,CN1CCCCC1CC(=O)O +501947,CN1CCCCC1CC(=O)O,158.11755,[M+H]+,20.0,val,CN1CCCCC1CC(=O)O +501948,CN1CCCCC1CC(=O)O,158.11755,[M+H]+,60.0,val,CN1CCCCC1CC(=O)O +501949,CN1CCCCC1CC(=O)O,158.11755,[M+H]+,30.0,val,CN1CCCCC1CC(=O)O +501950,CN1CCCCC1CC(=O)O,158.11755,[M+H]+,20.0,val,CN1CCCCC1CC(=O)O +501951,CN1CCCCC1CC(=O)O,158.11755,[M+H]+,60.0,val,CN1CCCCC1CC(=O)O +501952,CN1CCCCC1CC(=O)O,158.11755,[M+H]+,30.0,val,CN1CCCCC1CC(=O)O +501953,CN1CCCCC1CC(=O)O,158.11755,[M+H]+,20.0,val,CN1CCCCC1CC(=O)O +501954,CC1(C)CCCNC1C(=O)O,158.11755,[M+H]+,20.0,val,CC1(C)CCCNC1C(=O)O +501955,CC1(C)CCCNC1C(=O)O,158.11755,[M+H]+,20.0,val,CC1(C)CCCNC1C(=O)O +501956,CC1(C)CCCNC1C(=O)O,158.11755,[M+H]+,60.0,val,CC1(C)CCCNC1C(=O)O +501957,CC1(C)CCCNC1C(=O)O,158.11755,[M+H]+,30.0,val,CC1(C)CCCNC1C(=O)O +501958,CC1(C)CCCNC1C(=O)O,158.11755,[M+H]+,20.0,val,CC1(C)CCCNC1C(=O)O +501959,CC1(C)CCCNC1C(=O)O,158.11755,[M+H]+,60.0,val,CC1(C)CCCNC1C(=O)O +501960,CC1(C)CCCNC1C(=O)O,158.11755,[M+H]+,30.0,val,CC1(C)CCCNC1C(=O)O +501961,CC1(C)CCCNC1C(=O)O,158.11755,[M+H]+,20.0,val,CC1(C)CCCNC1C(=O)O +501962,CC1CCN(CC(=O)O)CC1,158.11755,[M+H]+,45.0,val,CC1CCN(CC(=O)O)CC1 +501963,CC1CCN(CC(=O)O)CC1,158.11755,[M+H]+,45.0,val,CC1CCN(CC(=O)O)CC1 +501964,CC1CCN(CC(=O)O)CC1,158.11755,[M+H]+,30.0,val,CC1CCN(CC(=O)O)CC1 +501965,CC1CCN(CC(=O)O)CC1,158.11755,[M+H]+,20.0,val,CC1CCN(CC(=O)O)CC1 +501966,CC1CCN(CC(=O)O)CC1,158.11755,[M+H]+,60.0,val,CC1CCN(CC(=O)O)CC1 +501967,CC1CCN(CC(=O)O)CC1,158.11755,[M+H]+,45.0,val,CC1CCN(CC(=O)O)CC1 +501968,CC1CCN(CC(=O)O)CC1,158.11755,[M+H]+,20.0,val,CC1CCN(CC(=O)O)CC1 +501969,CC1CCN(CC(=O)O)CC1,158.11755,[M+H]+,60.0,val,CC1CCN(CC(=O)O)CC1 +501970,O=C(O)CNC1CCCCC1,158.11755,[M+H]+,20.0,val,O=C(O)CNC1CCCCC1 +501971,O=C(O)CNC1CCCCC1,158.11755,[M+H]+,20.0,val,O=C(O)CNC1CCCCC1 +501972,O=C(O)CNC1CCCCC1,158.11755,[M+H]+,60.0,val,O=C(O)CNC1CCCCC1 +501973,O=C(O)CNC1CCCCC1,158.11755,[M+H]+,30.0,val,O=C(O)CNC1CCCCC1 +501974,O=C(O)CNC1CCCCC1,158.11755,[M+H]+,20.0,val,O=C(O)CNC1CCCCC1 +501975,O=C(O)CNC1CCCCC1,158.11755,[M+H]+,60.0,val,O=C(O)CNC1CCCCC1 +501976,O=C(O)CNC1CCCCC1,158.11755,[M+H]+,30.0,val,O=C(O)CNC1CCCCC1 +501977,O=C(O)CNC1CCCCC1,158.11755,[M+H]+,20.0,val,O=C(O)CNC1CCCCC1 +501978,CN(C)C1(C(=O)O)CCCC1,158.11755,[M+H]+,20.0,val,CN(C)C1(C(=O)O)CCCC1 +501979,CN(C)C1(C(=O)O)CCCC1,158.11755,[M+H]+,20.0,val,CN(C)C1(C(=O)O)CCCC1 +501980,CN(C)C1(C(=O)O)CCCC1,158.11755,[M+H]+,60.0,val,CN(C)C1(C(=O)O)CCCC1 +501981,CN(C)C1(C(=O)O)CCCC1,158.11755,[M+H]+,30.0,val,CN(C)C1(C(=O)O)CCCC1 +501982,CN(C)C1(C(=O)O)CCCC1,158.11755,[M+H]+,20.0,val,CN(C)C1(C(=O)O)CCCC1 +501983,CN(C)C1(C(=O)O)CCCC1,158.11755,[M+H]+,60.0,val,CN(C)C1(C(=O)O)CCCC1 +501984,CN(C)C1(C(=O)O)CCCC1,158.11755,[M+H]+,30.0,val,CN(C)C1(C(=O)O)CCCC1 +501985,CN(C)C1(C(=O)O)CCCC1,158.11755,[M+H]+,20.0,val,CN(C)C1(C(=O)O)CCCC1 +501986,CC(C)(C)N1CCC1C(=O)O,158.11755,[M+H]+,20.0,val,CC(C)(C)N1CCC1C(=O)O +501987,CC(C)(C)N1CCC1C(=O)O,158.11755,[M+H]+,20.0,val,CC(C)(C)N1CCC1C(=O)O +501988,CC(C)(C)N1CCC1C(=O)O,158.11755,[M+H]+,30.0,val,CC(C)(C)N1CCC1C(=O)O +501989,CC(C)(C)N1CCC1C(=O)O,158.11755,[M+H]+,60.0,val,CC(C)(C)N1CCC1C(=O)O +501990,CC(C)(C)N1CCC1C(=O)O,158.11755,[M+H]+,15.0,val,CC(C)(C)N1CCC1C(=O)O +501991,CC(C)(C)N1CCC1C(=O)O,158.11755,[M+H]+,20.0,val,CC(C)(C)N1CCC1C(=O)O +501992,CC(C)(C)N1CCC1C(=O)O,158.11755,[M+H]+,60.0,val,CC(C)(C)N1CCC1C(=O)O +501993,CC(C)(C)N1CCC1C(=O)O,158.11755,[M+H]+,20.0,val,CC(C)(C)N1CCC1C(=O)O +501994,CC1CCC(C(=O)O)C(C)N1,158.11755,[M+H]+,20.0,val,CC1CCC(C(=O)O)C(C)N1 +501995,CC1CCC(C(=O)O)C(C)N1,158.11755,[M+H]+,20.0,val,CC1CCC(C(=O)O)C(C)N1 +501996,CC1CCC(C(=O)O)C(C)N1,158.11755,[M+H]+,60.0,val,CC1CCC(C(=O)O)C(C)N1 +501997,CC1CCC(C(=O)O)C(C)N1,158.11755,[M+H]+,30.0,val,CC1CCC(C(=O)O)C(C)N1 +501998,CC1CCC(C(=O)O)C(C)N1,158.11755,[M+H]+,20.0,val,CC1CCC(C(=O)O)C(C)N1 +501999,CC1CCC(N)(C(=O)O)CC1,158.11755,[M+H]+,20.0,val,CC1CCC(N)(C(=O)O)CC1 +502000,CC1CCC(N)(C(=O)O)CC1,158.11755,[M+H]+,20.0,val,CC1CCC(N)(C(=O)O)CC1 +502001,CC1CCC(N)(C(=O)O)CC1,158.11755,[M+H]+,60.0,val,CC1CCC(N)(C(=O)O)CC1 +502002,CC1CCC(N)(C(=O)O)CC1,158.11755,[M+H]+,15.0,val,CC1CCC(N)(C(=O)O)CC1 +502003,CC1CCC(N)(C(=O)O)CC1,158.11755,[M+H]+,20.0,val,CC1CCC(N)(C(=O)O)CC1 +502004,CC1CCCC(N)(C(=O)O)C1,158.11755,[M+H]+,20.0,val,CC1CCCC(N)(C(=O)O)C1 +502005,CC1CCCC(N)(C(=O)O)C1,158.11755,[M+H]+,20.0,val,CC1CCCC(N)(C(=O)O)C1 +502006,CC1CCCC(N)(C(=O)O)C1,158.11755,[M+H]+,60.0,val,CC1CCCC(N)(C(=O)O)C1 +502007,CC1CCCC(N)(C(=O)O)C1,158.11755,[M+H]+,15.0,val,CC1CCCC(N)(C(=O)O)C1 +502008,CC1CCCC(N)(C(=O)O)C1,158.11755,[M+H]+,20.0,val,CC1CCCC(N)(C(=O)O)C1 +502009,CC1(C)CCNC(C(=O)O)C1,158.11755,[M+H]+,20.0,val,CC1(C)CCNC(C(=O)O)C1 +502010,CC1(C)CCNC(C(=O)O)C1,158.11755,[M+H]+,20.0,val,CC1(C)CCNC(C(=O)O)C1 +502011,CC1(C)CCNC(C(=O)O)C1,158.11755,[M+H]+,60.0,val,CC1(C)CCNC(C(=O)O)C1 +502012,CC1(C)CCNC(C(=O)O)C1,158.11755,[M+H]+,30.0,val,CC1(C)CCNC(C(=O)O)C1 +502013,CC1(C)CCNC(C(=O)O)C1,158.11755,[M+H]+,20.0,val,CC1(C)CCNC(C(=O)O)C1 +502014,CC1(C)CCNC(C(=O)O)C1,158.11755,[M+H]+,60.0,val,CC1(C)CCNC(C(=O)O)C1 +502015,CC1(C)CCNC(C(=O)O)C1,158.11755,[M+H]+,30.0,val,CC1(C)CCNC(C(=O)O)C1 +502016,CC1(C)CCNC(C(=O)O)C1,158.11755,[M+H]+,20.0,val,CC1(C)CCNC(C(=O)O)C1 +502017,CC1CCCCC1(N)C(=O)O,158.11755,[M+H]+,20.0,val,CC1CCCCC1(N)C(=O)O +502018,CC1CCCCC1(N)C(=O)O,158.11755,[M+H]+,20.0,val,CC1CCCCC1(N)C(=O)O +502019,CC1CCCCC1(N)C(=O)O,158.11755,[M+H]+,15.0,val,CC1CCCCC1(N)C(=O)O +502020,CC1CCCCC1(N)C(=O)O,158.11755,[M+H]+,60.0,val,CC1CCCCC1(N)C(=O)O +502021,CC1CCCCC1(N)C(=O)O,158.11755,[M+H]+,30.0,val,CC1CCCCC1(N)C(=O)O +502022,CC1CCCCC1(N)C(=O)O,158.11755,[M+H]+,20.0,val,CC1CCCCC1(N)C(=O)O +502023,CC1CCCCC1(N)C(=O)O,158.11755,[M+H]+,60.0,val,CC1CCCCC1(N)C(=O)O +502024,CC1CCCCC1(N)C(=O)O,158.11755,[M+H]+,20.0,val,CC1CCCCC1(N)C(=O)O +502025,NCC1(CC(=O)O)CCCC1,140.10699,[M+H-H2O]+,20.0,val,NCC1(CC(=O)O)CCCC1 +502026,NCC1(CC(=O)O)CCCC1,140.10699,[M+H-H2O]+,20.0,val,NCC1(CC(=O)O)CCCC1 +502027,NCC1(CC(=O)O)CCCC1,140.10699,[M+H-H2O]+,60.0,val,NCC1(CC(=O)O)CCCC1 +502028,NCC1(CC(=O)O)CCCC1,140.10699,[M+H-H2O]+,30.0,val,NCC1(CC(=O)O)CCCC1 +502029,NCC1(CC(=O)O)CCCC1,140.10699,[M+H-H2O]+,20.0,val,NCC1(CC(=O)O)CCCC1 +502030,NCC1(CC(=O)O)CCCC1,158.11755,[M+H]+,20.0,val,NCC1(CC(=O)O)CCCC1 +502031,NCC1(CC(=O)O)CCCC1,158.11755,[M+H]+,20.0,val,NCC1(CC(=O)O)CCCC1 +502032,NCC1(CC(=O)O)CCCC1,158.11755,[M+H]+,30.0,val,NCC1(CC(=O)O)CCCC1 +502033,NCC1(CC(=O)O)CCCC1,158.11755,[M+H]+,60.0,val,NCC1(CC(=O)O)CCCC1 +502034,NCC1(CC(=O)O)CCCC1,158.11755,[M+H]+,15.0,val,NCC1(CC(=O)O)CCCC1 +502035,NCC1(CC(=O)O)CCCC1,158.11755,[M+H]+,20.0,val,NCC1(CC(=O)O)CCCC1 +502036,NCC1(CC(=O)O)CCCC1,158.11755,[M+H]+,60.0,val,NCC1(CC(=O)O)CCCC1 +502037,NCC1(CC(=O)O)CCCC1,158.11755,[M+H]+,20.0,val,NCC1(CC(=O)O)CCCC1 +502038,CN1CCCC1CCC(=O)O,140.10699,[M+H-H2O]+,20.0,val,CN1CCCC1CCC(=O)O +502039,CN1CCCC1CCC(=O)O,140.10699,[M+H-H2O]+,20.0,val,CN1CCCC1CCC(=O)O +502040,CN1CCCC1CCC(=O)O,140.10699,[M+H-H2O]+,60.0,val,CN1CCCC1CCC(=O)O +502041,CN1CCCC1CCC(=O)O,140.10699,[M+H-H2O]+,20.0,val,CN1CCCC1CCC(=O)O +502042,CN1CCCC1CCC(=O)O,140.10699,[M+H-H2O]+,45.0,val,CN1CCCC1CCC(=O)O +502043,CN1CCCC1CCC(=O)O,158.11755,[M+H]+,20.0,val,CN1CCCC1CCC(=O)O +502044,CN1CCCC1CCC(=O)O,158.11755,[M+H]+,20.0,val,CN1CCCC1CCC(=O)O +502045,CN1CCCC1CCC(=O)O,158.11755,[M+H]+,30.0,val,CN1CCCC1CCC(=O)O +502046,CN1CCCC1CCC(=O)O,158.11755,[M+H]+,60.0,val,CN1CCCC1CCC(=O)O +502047,CN1CCCC1CCC(=O)O,158.11755,[M+H]+,20.0,val,CN1CCCC1CCC(=O)O +502048,CN1CCCC1CCC(=O)O,158.11755,[M+H]+,45.0,val,CN1CCCC1CCC(=O)O +502049,CN1CCCC1CCC(=O)O,158.11755,[M+H]+,60.0,val,CN1CCCC1CCC(=O)O +502050,CN1CCCC1CCC(=O)O,158.11755,[M+H]+,20.0,val,CN1CCCC1CCC(=O)O +502051,NCC1CCC(C(=O)O)CC1,158.11755,[M+H]+,20.0,val,NCC1CCC(C(=O)O)CC1 +502052,NCC1CCC(C(=O)O)CC1,158.11755,[M+H]+,20.0,val,NCC1CCC(C(=O)O)CC1 +502053,NCC1CCC(C(=O)O)CC1,158.11755,[M+H]+,60.0,val,NCC1CCC(C(=O)O)CC1 +502054,NCC1CCC(C(=O)O)CC1,158.11755,[M+H]+,30.0,val,NCC1CCC(C(=O)O)CC1 +502055,NCC1CCC(C(=O)O)CC1,158.11755,[M+H]+,20.0,val,NCC1CCC(C(=O)O)CC1 +502056,CC(=O)NCCCCCC(=O)O,172.09792,[M-H]-,20.0,val,CC(=O)NCCCCCC(=O)O +502057,CC(=O)NCCCCCC(=O)O,172.09792,[M-H]-,20.0,val,CC(=O)NCCCCCC(=O)O +502058,CC(=O)NCCCCCC(=O)O,172.09792,[M-H]-,60.0,val,CC(=O)NCCCCCC(=O)O +502059,CC(=O)NCCCCCC(=O)O,172.09792,[M-H]-,30.0,val,CC(=O)NCCCCCC(=O)O +502060,CC(=O)NCCCCCC(=O)O,172.09792,[M-H]-,20.0,val,CC(=O)NCCCCCC(=O)O +502061,CC(=O)NC(CC(C)C)C(=O)O,172.09792,[M-H]-,20.0,val,CC(=O)NC(CC(C)C)C(=O)O +502062,CC(=O)NC(CC(C)C)C(=O)O,172.09792,[M-H]-,20.0,val,CC(=O)NC(CC(C)C)C(=O)O +502063,CC(=O)NC(CC(C)C)C(=O)O,172.09792,[M-H]-,60.0,val,CC(=O)NC(CC(C)C)C(=O)O +502064,CC(=O)NC(CC(C)C)C(=O)O,172.09792,[M-H]-,30.0,val,CC(=O)NC(CC(C)C)C(=O)O +502065,CC(=O)NC(CC(C)C)C(=O)O,172.09792,[M-H]-,20.0,val,CC(=O)NC(CC(C)C)C(=O)O +502066,CC(=O)NC(CC(C)C)C(=O)O,172.09792,[M-H]-,60.0,val,CC(=O)NC(CC(C)C)C(=O)O +502067,CC(=O)NC(CC(C)C)C(=O)O,172.09792,[M-H]-,30.0,val,CC(=O)NC(CC(C)C)C(=O)O +502068,CC(=O)NC(CC(C)C)C(=O)O,172.09792,[M-H]-,20.0,val,CC(=O)NC(CC(C)C)C(=O)O +502069,CC(=O)N[C@@H](CC(C)C)C(=O)O,172.09792,[M-H]-,20.0,val,CC(=O)N[C@@H](CC(C)C)C(=O)O +502070,CC(=O)N[C@@H](CC(C)C)C(=O)O,172.09792,[M-H]-,20.0,val,CC(=O)N[C@@H](CC(C)C)C(=O)O +502071,CC(=O)N[C@@H](CC(C)C)C(=O)O,172.09792,[M-H]-,60.0,val,CC(=O)N[C@@H](CC(C)C)C(=O)O +502072,CC(=O)N[C@@H](CC(C)C)C(=O)O,172.09792,[M-H]-,30.0,val,CC(=O)N[C@@H](CC(C)C)C(=O)O +502073,CC(=O)N[C@@H](CC(C)C)C(=O)O,172.09792,[M-H]-,20.0,val,CC(=O)N[C@@H](CC(C)C)C(=O)O +502074,CC(=O)NCCCCCC(=O)O,174.11247,[M+H]+,20.0,val,CC(=O)NCCCCCC(=O)O +502075,CC(=O)NCCCCCC(=O)O,174.11247,[M+H]+,20.0,val,CC(=O)NCCCCCC(=O)O +502076,CC(=O)NCCCCCC(=O)O,174.11247,[M+H]+,60.0,val,CC(=O)NCCCCCC(=O)O +502077,CC(=O)NCCCCCC(=O)O,174.11247,[M+H]+,15.0,val,CC(=O)NCCCCCC(=O)O +502078,CC(=O)NCCCCCC(=O)O,174.11247,[M+H]+,20.0,val,CC(=O)NCCCCCC(=O)O +502079,CC(=O)NCCCCCC(=O)O,174.11247,[M+H]+,20.0,val,CC(=O)NCCCCCC(=O)O +502080,CC(=O)NCCCCCC(=O)O,174.11247,[M+H]+,20.0,val,CC(=O)NCCCCCC(=O)O +502081,CC(=O)NCCCCCC(=O)O,174.11247,[M+H]+,60.0,val,CC(=O)NCCCCCC(=O)O +502082,CC(=O)NCCCCCC(=O)O,174.11247,[M+H]+,15.0,val,CC(=O)NCCCCCC(=O)O +502083,CC(=O)NCCCCCC(=O)O,174.11247,[M+H]+,20.0,val,CC(=O)NCCCCCC(=O)O +502084,CC(=O)NC(CC(C)C)C(=O)O,174.11247,[M+H]+,20.0,val,CC(=O)NC(CC(C)C)C(=O)O +502085,CC(=O)NC(CC(C)C)C(=O)O,174.11247,[M+H]+,60.0,val,CC(=O)NC(CC(C)C)C(=O)O +502086,CC(=O)NC(CC(C)C)C(=O)O,174.11247,[M+H]+,20.0,val,CC(=O)NC(CC(C)C)C(=O)O +502087,CC(=O)NC(CC(C)C)C(=O)O,174.11247,[M+H]+,20.0,val,CC(=O)NC(CC(C)C)C(=O)O +502088,CC(=O)NCCCCCC(=O)O,172.09792,[M-H]-,20.0,val,CC(=O)NCCCCCC(=O)O +502089,CC(=O)NCCCCCC(=O)O,172.09792,[M-H]-,20.0,val,CC(=O)NCCCCCC(=O)O +502090,CC(=O)NCCCCCC(=O)O,172.09792,[M-H]-,60.0,val,CC(=O)NCCCCCC(=O)O +502091,CC(=O)NCCCCCC(=O)O,172.09792,[M-H]-,30.0,val,CC(=O)NCCCCCC(=O)O +502092,CC(=O)NCCCCCC(=O)O,172.09792,[M-H]-,20.0,val,CC(=O)NCCCCCC(=O)O +502093,CC(=O)NCCCCCC(=O)O,174.11247,[M+H]+,20.0,val,CC(=O)NCCCCCC(=O)O +502094,CC(=O)NCCCCCC(=O)O,174.11247,[M+H]+,20.0,val,CC(=O)NCCCCCC(=O)O +502095,CC(=O)NCCCCCC(=O)O,174.11247,[M+H]+,60.0,val,CC(=O)NCCCCCC(=O)O +502096,CC(=O)NCCCCCC(=O)O,174.11247,[M+H]+,15.0,val,CC(=O)NCCCCCC(=O)O +502097,CC(=O)NCCCCCC(=O)O,174.11247,[M+H]+,20.0,val,CC(=O)NCCCCCC(=O)O +502098,CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O,220.08266,[M-H]-,20.0,val,CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O +502099,CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O,220.08266,[M-H]-,30.0,val,CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O +502100,CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O,220.08266,[M-H]-,20.0,val,CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O +502101,CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O,256.05934,[M+Cl]-,20.0,val,CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O +502102,CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O,256.05934,[M+Cl]-,20.0,val,CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O +502103,CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O,256.05934,[M+Cl]-,15.0,val,CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O +502104,CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O,256.05934,[M+Cl]-,20.0,val,CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O +502105,CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O,266.08814,[M+FA]-,20.0,val,CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O +502106,CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O,266.08814,[M+FA]-,20.0,val,CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O +502107,CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O,266.08814,[M+FA]-,60.0,val,CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O +502108,CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O,266.08814,[M+FA]-,15.0,val,CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O +502109,CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O,266.08814,[M+FA]-,20.0,val,CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O +502110,CC(=O)N[C@@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O,220.08266,[M-H]-,20.0,val,CC(=O)N[C@@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O +502111,CC(=O)N[C@@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O,220.08266,[M-H]-,20.0,val,CC(=O)N[C@@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O +502112,CC(=O)N[C@@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O,220.08266,[M-H]-,15.0,val,CC(=O)N[C@@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O +502113,CC(=O)N[C@@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O,220.08266,[M-H]-,20.0,val,CC(=O)N[C@@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O +502114,CC(=O)N[C@@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O,266.08814,[M+FA]-,20.0,val,CC(=O)N[C@@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O +502115,CC(=O)N[C@@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O,266.08814,[M+FA]-,20.0,val,CC(=O)N[C@@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O +502116,CC(=O)N[C@@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O,266.08814,[M+FA]-,60.0,val,CC(=O)N[C@@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O +502117,CC(=O)N[C@@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O,266.08814,[M+FA]-,15.0,val,CC(=O)N[C@@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O +502118,CC(=O)N[C@@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O,266.08814,[M+FA]-,20.0,val,CC(=O)N[C@@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O +502119,CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O,256.05934,[M+Cl]-,20.0,val,CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O +502120,CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O,256.05934,[M+Cl]-,20.0,val,CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O +502121,CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O,256.05934,[M+Cl]-,60.0,val,CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O +502122,CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O,256.05934,[M+Cl]-,15.0,val,CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O +502123,CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O,256.05934,[M+Cl]-,20.0,val,CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O +502124,CC(=O)N[C@@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O,186.07609,[M+H-2H2O]+,20.0,val,CC(=O)N[C@@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O +502125,CC(=O)N[C@@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O,186.07609,[M+H-2H2O]+,20.0,val,CC(=O)N[C@@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O +502126,CC(=O)N[C@@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O,186.07609,[M+H-2H2O]+,60.0,val,CC(=O)N[C@@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O +502127,CC(=O)N[C@@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O,186.07609,[M+H-2H2O]+,15.0,val,CC(=O)N[C@@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O +502128,CC(=O)N[C@@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O,186.07609,[M+H-2H2O]+,20.0,val,CC(=O)N[C@@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O +502129,CC(=O)N[C@@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O,204.08665,[M+H-H2O]+,15.0,val,CC(=O)N[C@@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O +502130,CC(=O)N[C@@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O,204.08665,[M+H-H2O]+,15.0,val,CC(=O)N[C@@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O +502131,CC(=O)N[C@@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O,204.08665,[M+H-H2O]+,20.0,val,CC(=O)N[C@@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O +502132,CC(=O)N[C@@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O,204.08665,[M+H-H2O]+,60.0,val,CC(=O)N[C@@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O +502133,CC(=O)N[C@@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O,204.08665,[M+H-H2O]+,15.0,val,CC(=O)N[C@@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O +502134,CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O,204.08665,[M+H-H2O]+,20.0,val,CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O +502135,CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O,204.08665,[M+H-H2O]+,20.0,val,CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O +502136,CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O,204.08665,[M+H-H2O]+,60.0,val,CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O +502137,CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O,204.08665,[M+H-H2O]+,15.0,val,CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O +502138,CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O,204.08665,[M+H-H2O]+,20.0,val,CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O +502139,CC(=O)N[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)CO,220.08266,[M-H]-,20.0,val,CC(=O)N[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)CO +502140,CC(=O)N[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)CO,220.08266,[M-H]-,20.0,val,CC(=O)N[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)CO +502141,CC(=O)N[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)CO,220.08266,[M-H]-,30.0,val,CC(=O)N[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)CO +502142,CC(=O)N[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)CO,220.08266,[M-H]-,20.0,val,CC(=O)N[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)CO +502143,CC(=O)N[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)CO,256.05934,[M+Cl]-,20.0,val,CC(=O)N[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)CO +502144,CC(=O)N[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)CO,256.05934,[M+Cl]-,20.0,val,CC(=O)N[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)CO +502145,CC(=O)N[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)CO,256.05934,[M+Cl]-,15.0,val,CC(=O)N[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)CO +502146,CC(=O)N[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)CO,256.05934,[M+Cl]-,20.0,val,CC(=O)N[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)CO +502147,CC(=O)N[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)CO,266.08814,[M+FA]-,20.0,val,CC(=O)N[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)CO +502148,CC(=O)N[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)CO,266.08814,[M+FA]-,20.0,val,CC(=O)N[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)CO +502149,CC(=O)N[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)CO,266.08814,[M+FA]-,60.0,val,CC(=O)N[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)CO +502150,CC(=O)N[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)CO,266.08814,[M+FA]-,15.0,val,CC(=O)N[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)CO +502151,CC(=O)N[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)CO,266.08814,[M+FA]-,20.0,val,CC(=O)N[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)CO +502152,CC(=O)N[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)CO,204.08665,[M+H-H2O]+,15.0,val,CC(=O)N[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)CO +502153,CC(=O)N[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)CO,204.08665,[M+H-H2O]+,15.0,val,CC(=O)N[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)CO +502154,CC(=O)N[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)CO,204.08665,[M+H-H2O]+,60.0,val,CC(=O)N[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)CO +502155,CC(=O)N[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)CO,204.08665,[M+H-H2O]+,20.0,val,CC(=O)N[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)CO +502156,CC(=O)N[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)CO,204.08665,[M+H-H2O]+,15.0,val,CC(=O)N[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)CO +502157,CC(=O)N[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)CO,222.09721,[M+H]+,20.0,val,CC(=O)N[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)CO +502158,CC(=O)N[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)CO,222.09721,[M+H]+,20.0,val,CC(=O)N[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)CO +502159,CC(=O)N[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)CO,222.09721,[M+H]+,60.0,val,CC(=O)N[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)CO +502160,CC(=O)N[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)CO,222.09721,[M+H]+,15.0,val,CC(=O)N[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)CO +502161,CC(=O)N[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)CO,222.09721,[M+H]+,20.0,val,CC(=O)N[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)CO +502162,C[N+](C)(C)CCOP(=O)(O)OC[C@H](O)CO,258.1101,[M]+,20.0,val,C[N+](C)(C)CCOP(=O)(O)OC[C@H](O)CO +502163,C[N+](C)(C)CCOP(=O)(O)OC[C@H](O)CO,258.1101,[M]+,20.0,val,C[N+](C)(C)CCOP(=O)(O)OC[C@H](O)CO +502164,C[N+](C)(C)CCOP(=O)(O)OC[C@H](O)CO,258.1101,[M]+,60.0,val,C[N+](C)(C)CCOP(=O)(O)OC[C@H](O)CO +502165,C[N+](C)(C)CCOP(=O)(O)OC[C@H](O)CO,258.1101,[M]+,30.0,val,C[N+](C)(C)CCOP(=O)(O)OC[C@H](O)CO +502166,C[N+](C)(C)CCOP(=O)(O)OC[C@H](O)CO,258.1101,[M]+,20.0,val,C[N+](C)(C)CCOP(=O)(O)OC[C@H](O)CO +502167,C[N+](C)(C)CCOP(=O)(O)OC[C@H](O)CO,258.10955,[M]+,20.0,val,C[N+](C)(C)CCOP(=O)(O)OC[C@H](O)CO +502168,C[N+](C)(C)CCOP(=O)(O)OC[C@H](O)CO,258.10955,[M]+,20.0,val,C[N+](C)(C)CCOP(=O)(O)OC[C@H](O)CO +502169,C[N+](C)(C)CCOP(=O)(O)OC[C@H](O)CO,258.10955,[M]+,60.0,val,C[N+](C)(C)CCOP(=O)(O)OC[C@H](O)CO +502170,C[N+](C)(C)CCOP(=O)(O)OC[C@H](O)CO,258.10955,[M]+,30.0,val,C[N+](C)(C)CCOP(=O)(O)OC[C@H](O)CO +502171,C[N+](C)(C)CCOP(=O)(O)OC[C@H](O)CO,258.10955,[M]+,20.0,val,C[N+](C)(C)CCOP(=O)(O)OC[C@H](O)CO +502172,C[N+](C)(C)CCOP(=O)(O)OC[C@H](O)CO,258.1101,[M]+,20.0,val,C[N+](C)(C)CCOP(=O)(O)OC[C@H](O)CO +502173,C[N+](C)(C)CCOP(=O)(O)OC[C@H](O)CO,258.1101,[M]+,20.0,val,C[N+](C)(C)CCOP(=O)(O)OC[C@H](O)CO +502174,C[N+](C)(C)CCOP(=O)(O)OC[C@H](O)CO,258.1101,[M]+,60.0,val,C[N+](C)(C)CCOP(=O)(O)OC[C@H](O)CO +502175,C[N+](C)(C)CCOP(=O)(O)OC[C@H](O)CO,258.1101,[M]+,30.0,val,C[N+](C)(C)CCOP(=O)(O)OC[C@H](O)CO +502176,C[N+](C)(C)CCOP(=O)(O)OC[C@H](O)CO,258.1101,[M]+,20.0,val,C[N+](C)(C)CCOP(=O)(O)OC[C@H](O)CO +502177,C[N+](C)(C)CCOP(=O)(O)OC[C@H](O)CO,258.1101,[M]+,30.0,val,C[N+](C)(C)CCOP(=O)(O)OC[C@H](O)CO +502178,C[N+](C)(C)CCOP(=O)(O)OC[C@H](O)CO,258.1101,[M]+,20.0,val,C[N+](C)(C)CCOP(=O)(O)OC[C@H](O)CO +502179,C[N+](C)(C)CCOP(=O)(O)OC[C@H](O)CO,258.1101,[M]+,60.0,val,C[N+](C)(C)CCOP(=O)(O)OC[C@H](O)CO +502180,O=C(O)c1nsc2c1cccc2Cl,211.95785,[M-H]-,20.0,val,O=C(O)c1nsc2c(Cl)cccc12 +502181,O=C(O)c1nsc2c1cccc2Cl,211.95785,[M-H]-,20.0,val,O=C(O)c1nsc2c(Cl)cccc12 +502182,O=C(O)c1nsc2c1cccc2Cl,211.95785,[M-H]-,60.0,val,O=C(O)c1nsc2c(Cl)cccc12 +502183,O=C(O)c1nsc2c1cccc2Cl,211.95785,[M-H]-,15.0,val,O=C(O)c1nsc2c(Cl)cccc12 +502184,O=C(O)c1nsc2c1cccc2Cl,211.95785,[M-H]-,20.0,val,O=C(O)c1nsc2c(Cl)cccc12 +502185,O=C(O)c1c(Cl)c2c(nccc2)s1,211.95785,[M-H]-,20.0,val,O=C(O)c1sc2ncccc2c1Cl +502186,O=C(O)c1c(Cl)c2c(nccc2)s1,211.95785,[M-H]-,20.0,val,O=C(O)c1sc2ncccc2c1Cl +502187,O=C(O)c1nc2c(ccc(Cl)c2)s1,211.95785,[M-H]-,20.0,val,O=C(O)c1nc2cc(Cl)ccc2s1 +502188,O=C(O)c1csc2ncc(Cl)cc12,211.95785,[M-H]-,20.0,val,O=C(O)c1csc2ncc(Cl)cc12 +502189,O=C(O)c1csc2ncc(Cl)cc12,211.95785,[M-H]-,20.0,val,O=C(O)c1csc2ncc(Cl)cc12 +502190,O=C(O)c1csc2ncc(Cl)cc12,211.95785,[M-H]-,60.0,val,O=C(O)c1csc2ncc(Cl)cc12 +502191,O=C(O)c1csc2ncc(Cl)cc12,211.95785,[M-H]-,15.0,val,O=C(O)c1csc2ncc(Cl)cc12 +502192,O=C(O)c1csc2ncc(Cl)cc12,211.95785,[M-H]-,20.0,val,O=C(O)c1csc2ncc(Cl)cc12 +502193,O=C(O)c1nc2c(ccc(Cl)c2)s1,213.9724,[M+H]+,20.0,val,O=C(O)c1nc2cc(Cl)ccc2s1 +502194,O=C(O)c1nc2c(ccc(Cl)c2)s1,213.9724,[M+H]+,20.0,val,O=C(O)c1nc2cc(Cl)ccc2s1 +502195,O=C(O)c1nc2c(ccc(Cl)c2)s1,213.9724,[M+H]+,60.0,val,O=C(O)c1nc2cc(Cl)ccc2s1 +502196,O=C(O)c1nc2c(ccc(Cl)c2)s1,213.9724,[M+H]+,20.0,val,O=C(O)c1nc2cc(Cl)ccc2s1 +502197,O=C(O)c1nc2c(ccc(Cl)c2)s1,213.9724,[M+H]+,45.0,val,O=C(O)c1nc2cc(Cl)ccc2s1 +502198,O=C(O)c1csc2cc(Cl)cnc12,213.9724,[M+H]+,20.0,val,O=C(O)c1csc2cc(Cl)cnc12 +502199,O=C(O)c1csc2cc(Cl)cnc12,213.9724,[M+H]+,20.0,val,O=C(O)c1csc2cc(Cl)cnc12 +502200,O=C(O)c1csc2cc(Cl)cnc12,213.9724,[M+H]+,60.0,val,O=C(O)c1csc2cc(Cl)cnc12 +502201,O=C(O)c1csc2cc(Cl)cnc12,213.9724,[M+H]+,15.0,val,O=C(O)c1csc2cc(Cl)cnc12 +502202,O=C(O)c1csc2cc(Cl)cnc12,213.9724,[M+H]+,20.0,val,O=C(O)c1csc2cc(Cl)cnc12 +502203,O=C(O)c1csc2ncc(Cl)cc12,213.9724,[M+H]+,20.0,val,O=C(O)c1csc2ncc(Cl)cc12 +502204,O=C(O)c1csc2ncc(Cl)cc12,213.9724,[M+H]+,20.0,val,O=C(O)c1csc2ncc(Cl)cc12 +502205,O=C(O)c1csc2ncc(Cl)cc12,213.9724,[M+H]+,60.0,val,O=C(O)c1csc2ncc(Cl)cc12 +502206,O=C(O)c1csc2ncc(Cl)cc12,213.9724,[M+H]+,20.0,val,O=C(O)c1csc2ncc(Cl)cc12 +502207,O=C(O)c1csc2ncc(Cl)cc12,213.9724,[M+H]+,45.0,val,O=C(O)c1csc2ncc(Cl)cc12 +502208,O=C(O)c1cc2c(Cl)cncc2s1,213.9724,[M+H]+,20.0,val,O=C(O)c1cc2c(Cl)cncc2s1 +502209,O=C(O)c1cc2c(Cl)cncc2s1,213.9724,[M+H]+,20.0,val,O=C(O)c1cc2c(Cl)cncc2s1 +502210,O=C(O)c1cc2c(Cl)cncc2s1,213.9724,[M+H]+,60.0,val,O=C(O)c1cc2c(Cl)cncc2s1 +502211,O=C(O)c1cc2c(Cl)cncc2s1,213.9724,[M+H]+,20.0,val,O=C(O)c1cc2c(Cl)cncc2s1 +502212,O=C(O)c1cc2c(Cl)cncc2s1,213.9724,[M+H]+,45.0,val,O=C(O)c1cc2c(Cl)cncc2s1 +502213,O=C(O)c1cc2c(Cl)cncc2s1,213.9724,[M+H]+,60.0,val,O=C(O)c1cc2c(Cl)cncc2s1 +502214,O=C(O)c1cc2c(Cl)cncc2s1,213.9724,[M+H]+,20.0,val,O=C(O)c1cc2c(Cl)cncc2s1 +502215,O=C(O)c1cc2c(Cl)cncc2s1,213.9724,[M+H]+,45.0,val,O=C(O)c1cc2c(Cl)cncc2s1 +502216,O=C(O)c1c(Cl)c2c(nccc2)s1,213.9724,[M+H]+,20.0,val,O=C(O)c1sc2ncccc2c1Cl +502217,O=C(O)c1c(Cl)c2c(nccc2)s1,213.9724,[M+H]+,20.0,val,O=C(O)c1sc2ncccc2c1Cl +502218,O=C(O)c1c(Cl)c2c(nccc2)s1,213.9724,[M+H]+,60.0,val,O=C(O)c1sc2ncccc2c1Cl +502219,O=C(O)c1c(Cl)c2c(nccc2)s1,213.9724,[M+H]+,20.0,val,O=C(O)c1sc2ncccc2c1Cl +502220,O=C(O)c1c(Cl)c2c(nccc2)s1,213.9724,[M+H]+,45.0,val,O=C(O)c1sc2ncccc2c1Cl +502221,O=C(O)C(F)(F)c1cc(Cl)ccc1,204.98734,[M-H]-,20.0,val,O=C(O)C(F)(F)c1cccc(Cl)c1 +502222,O=C(O)C(F)(F)c1cc(Cl)ccc1,204.98734,[M-H]-,20.0,val,O=C(O)C(F)(F)c1cccc(Cl)c1 +502223,O=C(O)C(F)(F)c1cc(Cl)ccc1,204.98734,[M-H]-,60.0,val,O=C(O)C(F)(F)c1cccc(Cl)c1 +502224,O=C(O)C(F)(F)c1cc(Cl)ccc1,204.98734,[M-H]-,15.0,val,O=C(O)C(F)(F)c1cccc(Cl)c1 +502225,O=C(O)C(F)(F)c1cc(Cl)ccc1,204.98734,[M-H]-,20.0,val,O=C(O)C(F)(F)c1cccc(Cl)c1 +502226,O=C(O)C(F)(F)c1cc(Cl)ccc1,204.98734,[M-H]-,15.0,val,O=C(O)C(F)(F)c1cccc(Cl)c1 +502227,O=C(O)C(F)(F)c1cc(Cl)ccc1,204.98734,[M-H]-,20.0,val,O=C(O)C(F)(F)c1cccc(Cl)c1 +502228,O=C(O)c1c(OC(F)F)ccc(Cl)c1,220.98225,[M-H]-,20.0,val,O=C(O)c1cc(Cl)ccc1OC(F)F +502229,O=C(O)c1c(OC(F)F)ccc(Cl)c1,220.98225,[M-H]-,20.0,val,O=C(O)c1cc(Cl)ccc1OC(F)F +502230,O=C(O)c1c(OC(F)F)ccc(Cl)c1,220.98225,[M-H]-,60.0,val,O=C(O)c1cc(Cl)ccc1OC(F)F +502231,O=C(O)c1c(OC(F)F)ccc(Cl)c1,220.98225,[M-H]-,15.0,val,O=C(O)c1cc(Cl)ccc1OC(F)F +502232,O=C(O)c1c(OC(F)F)ccc(Cl)c1,220.98225,[M-H]-,20.0,val,O=C(O)c1cc(Cl)ccc1OC(F)F +502233,O=C(O)c1cc(C(F)(F)F)ccc1,189.01689,[M-H]-,20.0,val,O=C(O)c1cccc(C(F)(F)F)c1 +502234,O=C(O)c1cc(C(F)(F)F)ccc1,189.01689,[M-H]-,20.0,val,O=C(O)c1cccc(C(F)(F)F)c1 +502235,O=C(O)c1cc(C(F)(F)F)ccc1,189.01689,[M-H]-,60.0,val,O=C(O)c1cccc(C(F)(F)F)c1 +502236,O=C(O)c1cc(C(F)(F)F)ccc1,189.01689,[M-H]-,30.0,val,O=C(O)c1cccc(C(F)(F)F)c1 +502237,O=C(O)c1cc(C(F)(F)F)ccc1,189.01689,[M-H]-,20.0,val,O=C(O)c1cccc(C(F)(F)F)c1 +502238,O=C(O)c1cc(C(F)(F)F)ccc1,189.01689,[M-H]-,60.0,val,O=C(O)c1cccc(C(F)(F)F)c1 +502239,O=C(O)c1cc(C(F)(F)F)ccc1,189.01689,[M-H]-,30.0,val,O=C(O)c1cccc(C(F)(F)F)c1 +502240,O=C(O)c1cc(C(F)(F)F)ccc1,189.01689,[M-H]-,20.0,val,O=C(O)c1cccc(C(F)(F)F)c1 +502241,O=C(O)c1ccc(C(F)(F)F)cc1,189.01689,[M-H]-,20.0,val,O=C(O)c1ccc(C(F)(F)F)cc1 +502242,O=C(O)c1ccc(C(F)(F)F)cc1,189.01689,[M-H]-,20.0,val,O=C(O)c1ccc(C(F)(F)F)cc1 +502243,O=C(O)c1ccc(C(F)(F)F)cc1,189.01689,[M-H]-,60.0,val,O=C(O)c1ccc(C(F)(F)F)cc1 +502244,O=C(O)c1ccc(C(F)(F)F)cc1,189.01689,[M-H]-,30.0,val,O=C(O)c1ccc(C(F)(F)F)cc1 +502245,O=C(O)c1ccc(C(F)(F)F)cc1,189.01689,[M-H]-,20.0,val,O=C(O)c1ccc(C(F)(F)F)cc1 +502246,O=C(O)c1ccc(C(F)(F)F)cc1,189.01689,[M-H]-,60.0,val,O=C(O)c1ccc(C(F)(F)F)cc1 +502247,O=C(O)c1ccc(C(F)(F)F)cc1,189.01689,[M-H]-,30.0,val,O=C(O)c1ccc(C(F)(F)F)cc1 +502248,O=C(O)c1ccc(C(F)(F)F)cc1,189.01689,[M-H]-,20.0,val,O=C(O)c1ccc(C(F)(F)F)cc1 +502249,O=C(O)c1ccccc1C(F)(F)F,189.01689,[M-H]-,20.0,val,O=C(O)c1ccccc1C(F)(F)F +502250,O=C(O)c1ccccc1C(F)(F)F,189.01689,[M-H]-,20.0,val,O=C(O)c1ccccc1C(F)(F)F +502251,O=C(O)c1ccccc1C(F)(F)F,189.01689,[M-H]-,60.0,val,O=C(O)c1ccccc1C(F)(F)F +502252,O=C(O)c1ccccc1C(F)(F)F,189.01689,[M-H]-,15.0,val,O=C(O)c1ccccc1C(F)(F)F +502253,O=C(O)c1ccccc1C(F)(F)F,189.01689,[M-H]-,20.0,val,O=C(O)c1ccccc1C(F)(F)F +502254,O=C(O)c1c(F)cc(C(F)F)cc1,189.01689,[M-H]-,20.0,val,O=C(O)c1ccc(C(F)F)cc1F +502255,O=C(O)c1c(F)cc(C(F)F)cc1,189.01689,[M-H]-,20.0,val,O=C(O)c1ccc(C(F)F)cc1F +502256,O=C(O)c1c(F)cc(C(F)F)cc1,189.01689,[M-H]-,60.0,val,O=C(O)c1ccc(C(F)F)cc1F +502257,O=C(O)c1c(F)cc(C(F)F)cc1,189.01689,[M-H]-,15.0,val,O=C(O)c1ccc(C(F)F)cc1F +502258,O=C(O)c1c(F)cc(C(F)F)cc1,189.01689,[M-H]-,20.0,val,O=C(O)c1ccc(C(F)F)cc1F +502259,O=C(O)Cc1cc(F)c(F)cc1,171.02631,[M-H]-,15.0,val,O=C(O)Cc1ccc(F)c(F)c1 +502260,O=C(O)Cc1cc(F)c(F)cc1,171.02631,[M-H]-,15.0,val,O=C(O)Cc1ccc(F)c(F)c1 +502261,O=C(O)Cc1cc(F)c(F)cc1,171.02631,[M-H]-,20.0,val,O=C(O)Cc1ccc(F)c(F)c1 +502262,O=C(O)Cc1cc(F)c(F)cc1,171.02631,[M-H]-,60.0,val,O=C(O)Cc1ccc(F)c(F)c1 +502263,O=C(O)Cc1cc(F)c(F)cc1,171.02631,[M-H]-,15.0,val,O=C(O)Cc1ccc(F)c(F)c1 +502264,Cc1csc2ncc(C(=O)O)c(=O)n12,193.00663,[M+H-H2O]+,20.0,val,Cc1csc2ncc(C(=O)O)c(=O)n12 +502265,Cc1csc2ncc(C(=O)O)c(=O)n12,193.00663,[M+H-H2O]+,20.0,val,Cc1csc2ncc(C(=O)O)c(=O)n12 +502266,Cc1csc2ncc(C(=O)O)c(=O)n12,193.00663,[M+H-H2O]+,60.0,val,Cc1csc2ncc(C(=O)O)c(=O)n12 +502267,Cc1csc2ncc(C(=O)O)c(=O)n12,193.00663,[M+H-H2O]+,30.0,val,Cc1csc2ncc(C(=O)O)c(=O)n12 +502268,Cc1csc2ncc(C(=O)O)c(=O)n12,193.00663,[M+H-H2O]+,20.0,val,Cc1csc2ncc(C(=O)O)c(=O)n12 +502269,Cc1csc2ncc(C(=O)O)c(=O)n12,211.01719,[M+H]+,20.0,val,Cc1csc2ncc(C(=O)O)c(=O)n12 +502270,Cc1csc2ncc(C(=O)O)c(=O)n12,211.01719,[M+H]+,20.0,val,Cc1csc2ncc(C(=O)O)c(=O)n12 +502271,Cc1csc2ncc(C(=O)O)c(=O)n12,211.01719,[M+H]+,60.0,val,Cc1csc2ncc(C(=O)O)c(=O)n12 +502272,Cc1csc2ncc(C(=O)O)c(=O)n12,211.01719,[M+H]+,20.0,val,Cc1csc2ncc(C(=O)O)c(=O)n12 +502273,Cc1csc2ncc(C(=O)O)c(=O)n12,211.01719,[M+H]+,45.0,val,Cc1csc2ncc(C(=O)O)c(=O)n12 +502274,NS(=O)(=O)c1c(Cl)cc2NC(C(Cl)Cl)NS(=O)(=O)c2c1,377.8949,[M-H]-,20.0,val,NS(=O)(=O)c1cc2c(cc1Cl)NC(C(Cl)Cl)NS2(=O)=O +502275,NS(=O)(=O)c1c(Cl)cc2NC(C(Cl)Cl)NS(=O)(=O)c2c1,377.8949,[M-H]-,20.0,val,NS(=O)(=O)c1cc2c(cc1Cl)NC(C(Cl)Cl)NS2(=O)=O +502276,NS(=O)(=O)c1c(Cl)cc2NC(C(Cl)Cl)NS(=O)(=O)c2c1,377.8949,[M-H]-,60.0,val,NS(=O)(=O)c1cc2c(cc1Cl)NC(C(Cl)Cl)NS2(=O)=O +502277,NS(=O)(=O)c1c(Cl)cc2NC(C(Cl)Cl)NS(=O)(=O)c2c1,377.8949,[M-H]-,15.0,val,NS(=O)(=O)c1cc2c(cc1Cl)NC(C(Cl)Cl)NS2(=O)=O +502278,NS(=O)(=O)c1c(Cl)cc2NC(C(Cl)Cl)NS(=O)(=O)c2c1,377.8949,[M-H]-,20.0,val,NS(=O)(=O)c1cc2c(cc1Cl)NC(C(Cl)Cl)NS2(=O)=O +502279,Nc1c(S(N)(=O)=O)cc(S(N)(=O)=O)c(C(Cl)=C(Cl)Cl)c1,377.8949,[M-H]-,20.0,val,Nc1cc(C(Cl)=C(Cl)Cl)c(S(N)(=O)=O)cc1S(N)(=O)=O +502280,Nc1c(S(N)(=O)=O)cc(S(N)(=O)=O)c(C(Cl)=C(Cl)Cl)c1,377.8949,[M-H]-,20.0,val,Nc1cc(C(Cl)=C(Cl)Cl)c(S(N)(=O)=O)cc1S(N)(=O)=O +502281,Nc1c(S(N)(=O)=O)cc(S(N)(=O)=O)c(C(Cl)=C(Cl)Cl)c1,377.8949,[M-H]-,60.0,val,Nc1cc(C(Cl)=C(Cl)Cl)c(S(N)(=O)=O)cc1S(N)(=O)=O +502282,Nc1c(S(N)(=O)=O)cc(S(N)(=O)=O)c(C(Cl)=C(Cl)Cl)c1,377.8949,[M-H]-,15.0,val,Nc1cc(C(Cl)=C(Cl)Cl)c(S(N)(=O)=O)cc1S(N)(=O)=O +502283,Nc1c(S(N)(=O)=O)cc(S(N)(=O)=O)c(C(Cl)=C(Cl)Cl)c1,377.8949,[M-H]-,20.0,val,Nc1cc(C(Cl)=C(Cl)Cl)c(S(N)(=O)=O)cc1S(N)(=O)=O +502284,NS(=O)(=O)c1c(Cl)cc2NC(C(Cl)Cl)NS(=O)(=O)c2c1,377.8949,[M-H]-,20.0,val,NS(=O)(=O)c1cc2c(cc1Cl)NC(C(Cl)Cl)NS2(=O)=O +502285,NS(=O)(=O)c1c(Cl)cc2NC(C(Cl)Cl)NS(=O)(=O)c2c1,377.8949,[M-H]-,20.0,val,NS(=O)(=O)c1cc2c(cc1Cl)NC(C(Cl)Cl)NS2(=O)=O +502286,NS(=O)(=O)c1c(Cl)cc2NC(C(Cl)Cl)NS(=O)(=O)c2c1,377.8949,[M-H]-,60.0,val,NS(=O)(=O)c1cc2c(cc1Cl)NC(C(Cl)Cl)NS2(=O)=O +502287,NS(=O)(=O)c1c(Cl)cc2NC(C(Cl)Cl)NS(=O)(=O)c2c1,377.8949,[M-H]-,15.0,val,NS(=O)(=O)c1cc2c(cc1Cl)NC(C(Cl)Cl)NS2(=O)=O +502288,NS(=O)(=O)c1c(Cl)cc2NC(C(Cl)Cl)NS(=O)(=O)c2c1,377.8949,[M-H]-,20.0,val,NS(=O)(=O)c1cc2c(cc1Cl)NC(C(Cl)Cl)NS2(=O)=O +502289,CNc1c(C(=O)O)cc(F)cc1,168.04663,[M-H]-,30.0,val,CNc1ccc(F)cc1C(=O)O +502290,CNc1c(C(=O)O)cc(F)cc1,168.04663,[M-H]-,30.0,val,CNc1ccc(F)cc1C(=O)O +502291,CNc1c(C(=O)O)cc(F)cc1,168.04663,[M-H]-,20.0,val,CNc1ccc(F)cc1C(=O)O +502292,CNc1c(C(=O)O)cc(F)cc1,168.04663,[M-H]-,30.0,val,CNc1ccc(F)cc1C(=O)O +502293,O=C(O)CCc1cc(F)cnc1,168.04663,[M-H]-,20.0,val,O=C(O)CCc1cncc(F)c1 +502294,O=C(O)CCc1cc(F)cnc1,168.04663,[M-H]-,20.0,val,O=C(O)CCc1cncc(F)c1 +502295,O=C(O)CCc1cc(F)cnc1,168.04663,[M-H]-,60.0,val,O=C(O)CCc1cncc(F)c1 +502296,O=C(O)CCc1cc(F)cnc1,168.04663,[M-H]-,30.0,val,O=C(O)CCc1cncc(F)c1 +502297,O=C(O)CCc1cc(F)cnc1,168.04663,[M-H]-,20.0,val,O=C(O)CCc1cncc(F)c1 +502298,O=C(O)CNc1cc(F)ccc1,168.04663,[M-H]-,30.0,val,O=C(O)CNc1cccc(F)c1 +502299,O=C(O)CNc1cc(F)ccc1,168.04663,[M-H]-,30.0,val,O=C(O)CNc1cccc(F)c1 +502300,O=C(O)CNc1cc(F)ccc1,168.04663,[M-H]-,20.0,val,O=C(O)CNc1cccc(F)c1 +502301,O=C(O)CNc1cc(F)ccc1,168.04663,[M-H]-,60.0,val,O=C(O)CNc1cccc(F)c1 +502302,O=C(O)CNc1cc(F)ccc1,168.04663,[M-H]-,30.0,val,O=C(O)CNc1cccc(F)c1 +502303,CNc1c(F)cc(C(=O)O)cc1,170.06118,[M+H]+,20.0,val,CNc1ccc(C(=O)O)cc1F +502304,CNc1c(F)cc(C(=O)O)cc1,170.06118,[M+H]+,20.0,val,CNc1ccc(C(=O)O)cc1F +502305,CNc1c(F)cc(C(=O)O)cc1,170.06118,[M+H]+,60.0,val,CNc1ccc(C(=O)O)cc1F +502306,CNc1c(F)cc(C(=O)O)cc1,170.06118,[M+H]+,30.0,val,CNc1ccc(C(=O)O)cc1F +502307,CNc1c(F)cc(C(=O)O)cc1,170.06118,[M+H]+,20.0,val,CNc1ccc(C(=O)O)cc1F +502308,CC(C(=O)O)c1c(F)cccn1,170.06118,[M+H]+,20.0,val,CC(C(=O)O)c1ncccc1F +502309,CC(C(=O)O)c1c(F)cccn1,170.06118,[M+H]+,20.0,val,CC(C(=O)O)c1ncccc1F +502310,CC(C(=O)O)c1c(F)cccn1,170.06118,[M+H]+,60.0,val,CC(C(=O)O)c1ncccc1F +502311,CC(C(=O)O)c1c(F)cccn1,170.06118,[M+H]+,30.0,val,CC(C(=O)O)c1ncccc1F +502312,CC(C(=O)O)c1c(F)cccn1,170.06118,[M+H]+,20.0,val,CC(C(=O)O)c1ncccc1F +502313,CNc1c(C(=O)O)cc(F)cc1,134.04006,[M+H-2H2O]+,20.0,val,CNc1ccc(F)cc1C(=O)O +502314,CNc1c(C(=O)O)cc(F)cc1,134.04006,[M+H-2H2O]+,60.0,val,CNc1ccc(F)cc1C(=O)O +502315,CNc1c(C(=O)O)cc(F)cc1,134.04006,[M+H-2H2O]+,30.0,val,CNc1ccc(F)cc1C(=O)O +502316,CNc1c(C(=O)O)cc(F)cc1,134.04006,[M+H-2H2O]+,20.0,val,CNc1ccc(F)cc1C(=O)O +502317,CNc1c(C(=O)O)cc(F)cc1,152.05062,[M+H-H2O]+,20.0,val,CNc1ccc(F)cc1C(=O)O +502318,CNc1c(C(=O)O)cc(F)cc1,152.05062,[M+H-H2O]+,20.0,val,CNc1ccc(F)cc1C(=O)O +502319,CNc1c(C(=O)O)cc(F)cc1,152.05062,[M+H-H2O]+,60.0,val,CNc1ccc(F)cc1C(=O)O +502320,CNc1c(C(=O)O)cc(F)cc1,152.05062,[M+H-H2O]+,30.0,val,CNc1ccc(F)cc1C(=O)O +502321,CNc1c(C(=O)O)cc(F)cc1,152.05062,[M+H-H2O]+,20.0,val,CNc1ccc(F)cc1C(=O)O +502322,CNc1c(C(=O)O)cc(F)cc1,152.05062,[M+H-H2O]+,45.0,val,CNc1ccc(F)cc1C(=O)O +502323,CNc1c(C(=O)O)cc(F)cc1,152.05062,[M+H-H2O]+,60.0,val,CNc1ccc(F)cc1C(=O)O +502324,CNc1c(C(=O)O)cc(F)cc1,152.05062,[M+H-H2O]+,20.0,val,CNc1ccc(F)cc1C(=O)O +502325,CNc1c(C(=O)O)cc(F)cc1,170.06118,[M+H]+,20.0,val,CNc1ccc(F)cc1C(=O)O +502326,CNc1c(C(=O)O)cc(F)cc1,170.06118,[M+H]+,20.0,val,CNc1ccc(F)cc1C(=O)O +502327,CNc1c(C(=O)O)cc(F)cc1,170.06118,[M+H]+,60.0,val,CNc1ccc(F)cc1C(=O)O +502328,CNc1c(C(=O)O)cc(F)cc1,170.06118,[M+H]+,15.0,val,CNc1ccc(F)cc1C(=O)O +502329,CNc1c(C(=O)O)cc(F)cc1,170.06118,[M+H]+,20.0,val,CNc1ccc(F)cc1C(=O)O +502330,CNc1c(C(=O)O)cc(F)cc1,170.06118,[M+H]+,60.0,val,CNc1ccc(F)cc1C(=O)O +502331,CNc1c(C(=O)O)cc(F)cc1,170.06118,[M+H]+,15.0,val,CNc1ccc(F)cc1C(=O)O +502332,CNc1c(C(=O)O)cc(F)cc1,170.06118,[M+H]+,20.0,val,CNc1ccc(F)cc1C(=O)O +502333,O=C(O)CCc1cc(F)cnc1,170.06118,[M+H]+,20.0,val,O=C(O)CCc1cncc(F)c1 +502334,O=C(O)CCc1cc(F)cnc1,170.06118,[M+H]+,20.0,val,O=C(O)CCc1cncc(F)c1 +502335,O=C(O)CCc1cc(F)cnc1,170.06118,[M+H]+,60.0,val,O=C(O)CCc1cncc(F)c1 +502336,O=C(O)CCc1cc(F)cnc1,170.06118,[M+H]+,20.0,val,O=C(O)CCc1cncc(F)c1 +502337,O=C(O)CCc1cc(F)cnc1,170.06118,[M+H]+,45.0,val,O=C(O)CCc1cncc(F)c1 +502338,O=C(O)CCc1cc(F)cnc1,170.06118,[M+H]+,60.0,val,O=C(O)CCc1cncc(F)c1 +502339,O=C(O)CCc1cc(F)cnc1,170.06118,[M+H]+,20.0,val,O=C(O)CCc1cncc(F)c1 +502340,O=C(O)CCc1cc(F)cnc1,170.06118,[M+H]+,45.0,val,O=C(O)CCc1cncc(F)c1 +502341,Cn1nnnc1Sc1nnc(Sc2nnnn2C)cc1,343.00688,[M+Cl]-,20.0,val,Cn1nnnc1Sc1ccc(Sc2nnnn2C)nn1 +502342,Cn1nnnc1Sc1nnc(Sc2nnnn2C)cc1,343.00688,[M+Cl]-,20.0,val,Cn1nnnc1Sc1ccc(Sc2nnnn2C)nn1 +502343,Cn1nnnc1Sc1nnc(Sc2nnnn2C)cc1,343.00688,[M+Cl]-,60.0,val,Cn1nnnc1Sc1ccc(Sc2nnnn2C)nn1 +502344,Cn1nnnc1Sc1nnc(Sc2nnnn2C)cc1,343.00688,[M+Cl]-,15.0,val,Cn1nnnc1Sc1ccc(Sc2nnnn2C)nn1 +502345,Cn1nnnc1Sc1nnc(Sc2nnnn2C)cc1,353.03568,[M+FA]-,20.0,val,Cn1nnnc1Sc1ccc(Sc2nnnn2C)nn1 +502346,Cn1nnnc1Sc1nnc(Sc2nnnn2C)cc1,353.03568,[M+FA]-,20.0,val,Cn1nnnc1Sc1ccc(Sc2nnnn2C)nn1 +502347,Cn1nnnc1Sc1nnc(Sc2nnnn2C)cc1,353.03568,[M+FA]-,60.0,val,Cn1nnnc1Sc1ccc(Sc2nnnn2C)nn1 +502348,Cn1nnnc1Sc1nnc(Sc2nnnn2C)cc1,353.03568,[M+FA]-,15.0,val,Cn1nnnc1Sc1ccc(Sc2nnnn2C)nn1 +502349,Cn1nnnc1Sc1nnc(Sc2nnnn2C)cc1,353.03568,[M+FA]-,20.0,val,Cn1nnnc1Sc1ccc(Sc2nnnn2C)nn1 +502350,Cn1nnnc1Sc1nnc(Sc2nnnn2C)cc1,309.04476,[M+H]+,20.0,val,Cn1nnnc1Sc1ccc(Sc2nnnn2C)nn1 +502351,Cn1nnnc1Sc1nnc(Sc2nnnn2C)cc1,309.04476,[M+H]+,20.0,val,Cn1nnnc1Sc1ccc(Sc2nnnn2C)nn1 +502352,Cn1nnnc1Sc1nnc(Sc2nnnn2C)cc1,309.04476,[M+H]+,60.0,val,Cn1nnnc1Sc1ccc(Sc2nnnn2C)nn1 +502353,Cn1nnnc1Sc1nnc(Sc2nnnn2C)cc1,309.04476,[M+H]+,15.0,val,Cn1nnnc1Sc1ccc(Sc2nnnn2C)nn1 +502354,Cn1nnnc1Sc1nnc(Sc2nnnn2C)cc1,309.04476,[M+H]+,20.0,val,Cn1nnnc1Sc1ccc(Sc2nnnn2C)nn1 +502355,Cn1nnnc1Sc1ccc(Sc2nnnn2C)nn1,343.00688,[M+Cl]-,20.0,val,Cn1nnnc1Sc1ccc(Sc2nnnn2C)nn1 +502356,Cn1nnnc1Sc1ccc(Sc2nnnn2C)nn1,343.00688,[M+Cl]-,20.0,val,Cn1nnnc1Sc1ccc(Sc2nnnn2C)nn1 +502357,Cn1nnnc1Sc1ccc(Sc2nnnn2C)nn1,343.00688,[M+Cl]-,60.0,val,Cn1nnnc1Sc1ccc(Sc2nnnn2C)nn1 +502358,Cn1nnnc1Sc1ccc(Sc2nnnn2C)nn1,343.00688,[M+Cl]-,15.0,val,Cn1nnnc1Sc1ccc(Sc2nnnn2C)nn1 +502359,Cn1nnnc1Sc1ccc(Sc2nnnn2C)nn1,343.00688,[M+Cl]-,20.0,val,Cn1nnnc1Sc1ccc(Sc2nnnn2C)nn1 +502360,Cn1nnnc1Sc1ccc(Sc2nnnn2C)nn1,353.03568,[M+FA]-,20.0,val,Cn1nnnc1Sc1ccc(Sc2nnnn2C)nn1 +502361,Cn1nnnc1Sc1ccc(Sc2nnnn2C)nn1,353.03568,[M+FA]-,20.0,val,Cn1nnnc1Sc1ccc(Sc2nnnn2C)nn1 +502362,Cn1nnnc1Sc1ccc(Sc2nnnn2C)nn1,353.03568,[M+FA]-,60.0,val,Cn1nnnc1Sc1ccc(Sc2nnnn2C)nn1 +502363,Cn1nnnc1Sc1ccc(Sc2nnnn2C)nn1,353.03568,[M+FA]-,15.0,val,Cn1nnnc1Sc1ccc(Sc2nnnn2C)nn1 +502364,Cn1nnnc1Sc1ccc(Sc2nnnn2C)nn1,353.03568,[M+FA]-,20.0,val,Cn1nnnc1Sc1ccc(Sc2nnnn2C)nn1 +502365,Cn1nnnc1Sc1ccc(Sc2nnnn2C)nn1,353.03568,[M+FA]-,15.0,val,Cn1nnnc1Sc1ccc(Sc2nnnn2C)nn1 +502366,Cn1nnnc1Sc1ccc(Sc2nnnn2C)nn1,353.03568,[M+FA]-,20.0,val,Cn1nnnc1Sc1ccc(Sc2nnnn2C)nn1 +502367,Cn1nnnc1Sc1ccc(Sc2nnnn2C)nn1,353.03568,[M+FA]-,60.0,val,Cn1nnnc1Sc1ccc(Sc2nnnn2C)nn1 +502368,Cn1nnnc1Sc1ccc(Sc2nnnn2C)nn1,309.04476,[M+H]+,20.0,val,Cn1nnnc1Sc1ccc(Sc2nnnn2C)nn1 +502369,Cn1nnnc1Sc1ccc(Sc2nnnn2C)nn1,309.04476,[M+H]+,20.0,val,Cn1nnnc1Sc1ccc(Sc2nnnn2C)nn1 +502370,Cn1nnnc1Sc1ccc(Sc2nnnn2C)nn1,309.04476,[M+H]+,60.0,val,Cn1nnnc1Sc1ccc(Sc2nnnn2C)nn1 +502371,Cn1nnnc1Sc1ccc(Sc2nnnn2C)nn1,309.04476,[M+H]+,15.0,val,Cn1nnnc1Sc1ccc(Sc2nnnn2C)nn1 +502372,Cn1nnnc1Sc1ccc(Sc2nnnn2C)nn1,309.04476,[M+H]+,20.0,val,Cn1nnnc1Sc1ccc(Sc2nnnn2C)nn1 +502373,O=C(O)c1cc(C2CC2)cs1,202.9939,[M+Cl]-,20.0,val,O=C(O)c1cc(C2CC2)cs1 +502374,O=C(O)c1cc(C2CC2)cs1,202.9939,[M+Cl]-,20.0,val,O=C(O)c1cc(C2CC2)cs1 +502375,O=C(O)c1cc(C2CC2)cs1,202.9939,[M+Cl]-,60.0,val,O=C(O)c1cc(C2CC2)cs1 +502376,O=C(O)c1cc(C2CC2)cs1,202.9939,[M+Cl]-,20.0,val,O=C(O)c1cc(C2CC2)cs1 +502377,O=C(O)c1cc(C2CC2)cs1,202.9939,[M+Cl]-,15.0,val,O=C(O)c1cc(C2CC2)cs1 +502378,O=C(O)c1cc(C2CC2)cs1,202.9939,[M+Cl]-,15.0,val,O=C(O)c1cc(C2CC2)cs1 +502379,O=C(O)c1cc(C2CC2)cs1,202.9939,[M+Cl]-,20.0,val,O=C(O)c1cc(C2CC2)cs1 +502380,Cc1c(S(=O)(=O)NC(=O)C2CC2(Cl)Cl)c(N)no1,311.96181,[M-H]-,20.0,val,Cc1onc(N)c1S(=O)(=O)NC(=O)C1CC1(Cl)Cl +502381,Cc1c(S(=O)(=O)NC(=O)C2CC2(Cl)Cl)c(N)no1,311.96181,[M-H]-,20.0,val,Cc1onc(N)c1S(=O)(=O)NC(=O)C1CC1(Cl)Cl +502382,Cc1c(S(=O)(=O)NC(=O)C2CC2(Cl)Cl)c(N)no1,311.96181,[M-H]-,60.0,val,Cc1onc(N)c1S(=O)(=O)NC(=O)C1CC1(Cl)Cl +502383,Cc1c(S(=O)(=O)NC(=O)C2CC2(Cl)Cl)c(N)no1,311.96181,[M-H]-,30.0,val,Cc1onc(N)c1S(=O)(=O)NC(=O)C1CC1(Cl)Cl +502384,Cc1c(S(=O)(=O)NC(=O)C2CC2(Cl)Cl)c(N)no1,311.96181,[M-H]-,20.0,val,Cc1onc(N)c1S(=O)(=O)NC(=O)C1CC1(Cl)Cl +502385,Cc1c(S(=O)(=O)NC(=O)C2CC2(Cl)Cl)c(N)no1,311.96181,[M-H]-,60.0,val,Cc1onc(N)c1S(=O)(=O)NC(=O)C1CC1(Cl)Cl +502386,Cc1c(S(=O)(=O)NC(=O)C2CC2(Cl)Cl)c(N)no1,311.96181,[M-H]-,30.0,val,Cc1onc(N)c1S(=O)(=O)NC(=O)C1CC1(Cl)Cl +502387,Cc1c(S(=O)(=O)NC(=O)C2CC2(Cl)Cl)c(N)no1,311.96181,[M-H]-,20.0,val,Cc1onc(N)c1S(=O)(=O)NC(=O)C1CC1(Cl)Cl +502388,CC(C)Oc1c(Cl)sc(C(=O)O)c1,218.98882,[M-H]-,20.0,val,CC(C)Oc1cc(C(=O)O)sc1Cl +502389,CC(C)Oc1c(Cl)sc(C(=O)O)c1,218.98882,[M-H]-,20.0,val,CC(C)Oc1cc(C(=O)O)sc1Cl +502390,CC(C)Oc1c(Cl)sc(C(=O)O)c1,218.98882,[M-H]-,60.0,val,CC(C)Oc1cc(C(=O)O)sc1Cl +502391,CC(C)Oc1c(Cl)sc(C(=O)O)c1,218.98882,[M-H]-,15.0,val,CC(C)Oc1cc(C(=O)O)sc1Cl +502392,CC(C)Oc1c(Cl)sc(C(=O)O)c1,218.98882,[M-H]-,20.0,val,CC(C)Oc1cc(C(=O)O)sc1Cl +502393,CC(C)Oc1c(Cl)sc(C(=O)O)c1,218.98882,[M-H]-,60.0,val,CC(C)Oc1cc(C(=O)O)sc1Cl +502394,CC(C)Oc1c(Cl)sc(C(=O)O)c1,218.98882,[M-H]-,15.0,val,CC(C)Oc1cc(C(=O)O)sc1Cl +502395,CC(C)Oc1c(Cl)sc(C(=O)O)c1,218.98882,[M-H]-,20.0,val,CC(C)Oc1cc(C(=O)O)sc1Cl +502396,CC(C)Oc1c(Cl)sc(C(=O)O)c1,218.98882,[M-H]-,20.0,val,CC(C)Oc1cc(C(=O)O)sc1Cl +502397,CC(C)Oc1c(Cl)sc(C(=O)O)c1,218.98882,[M-H]-,20.0,val,CC(C)Oc1cc(C(=O)O)sc1Cl +502398,CC(C)Oc1c(Cl)sc(C(=O)O)c1,218.98882,[M-H]-,60.0,val,CC(C)Oc1cc(C(=O)O)sc1Cl +502399,CC(C)Oc1c(Cl)sc(C(=O)O)c1,218.98882,[M-H]-,15.0,val,CC(C)Oc1cc(C(=O)O)sc1Cl +502400,CC(C)Oc1c(Cl)sc(C(=O)O)c1,218.98882,[M-H]-,20.0,val,CC(C)Oc1cc(C(=O)O)sc1Cl +502401,CC(C)Oc1c(Cl)sc(C(=O)O)c1,218.98882,[M-H]-,60.0,val,CC(C)Oc1cc(C(=O)O)sc1Cl +502402,CC(C)Oc1c(Cl)sc(C(=O)O)c1,218.98882,[M-H]-,15.0,val,CC(C)Oc1cc(C(=O)O)sc1Cl +502403,CC(C)Oc1c(Cl)sc(C(=O)O)c1,218.98882,[M-H]-,20.0,val,CC(C)Oc1cc(C(=O)O)sc1Cl +502404,Cc1nn(CCO)c(C(F)(F)F)c1C(=O)O,237.04925,[M-H]-,20.0,val,Cc1nn(CCO)c(C(F)(F)F)c1C(=O)O +502405,Cc1nn(CCO)c(C(F)(F)F)c1C(=O)O,237.04925,[M-H]-,20.0,val,Cc1nn(CCO)c(C(F)(F)F)c1C(=O)O +502406,Cc1nn(CCO)c(C(F)(F)F)c1C(=O)O,237.04925,[M-H]-,60.0,val,Cc1nn(CCO)c(C(F)(F)F)c1C(=O)O +502407,Cc1nn(CCO)c(C(F)(F)F)c1C(=O)O,237.04925,[M-H]-,15.0,val,Cc1nn(CCO)c(C(F)(F)F)c1C(=O)O +502408,Cc1nn(CCO)c(C(F)(F)F)c1C(=O)O,237.04925,[M-H]-,20.0,val,Cc1nn(CCO)c(C(F)(F)F)c1C(=O)O +502409,Cc1nn(CCO)c(C(F)(F)F)c1C(=O)O,239.0638,[M+H]+,20.0,val,Cc1nn(CCO)c(C(F)(F)F)c1C(=O)O +502410,Cc1nn(CCO)c(C(F)(F)F)c1C(=O)O,239.0638,[M+H]+,20.0,val,Cc1nn(CCO)c(C(F)(F)F)c1C(=O)O +502411,Cc1nn(CCO)c(C(F)(F)F)c1C(=O)O,239.0638,[M+H]+,60.0,val,Cc1nn(CCO)c(C(F)(F)F)c1C(=O)O +502412,Cc1nn(CCO)c(C(F)(F)F)c1C(=O)O,239.0638,[M+H]+,30.0,val,Cc1nn(CCO)c(C(F)(F)F)c1C(=O)O +502413,Cc1nn(CCO)c(C(F)(F)F)c1C(=O)O,239.0638,[M+H]+,20.0,val,Cc1nn(CCO)c(C(F)(F)F)c1C(=O)O +502414,O=C(O)[C@H]1/C(=C/CO)O[C@@H]2CC(=O)N21,198.0408,[M-H]-,20.0,val,O=C(O)[C@H]1/C(=C/CO)O[C@@H]2CC(=O)N21 +502415,O=C(O)[C@H]1/C(=C/CO)O[C@@H]2CC(=O)N21,198.0408,[M-H]-,20.0,val,O=C(O)[C@H]1/C(=C/CO)O[C@@H]2CC(=O)N21 +502416,O=C(O)[C@H]1/C(=C/CO)O[C@@H]2CC(=O)N21,198.0408,[M-H]-,60.0,val,O=C(O)[C@H]1/C(=C/CO)O[C@@H]2CC(=O)N21 +502417,O=C(O)[C@H]1/C(=C/CO)O[C@@H]2CC(=O)N21,198.0408,[M-H]-,15.0,val,O=C(O)[C@H]1/C(=C/CO)O[C@@H]2CC(=O)N21 +502418,O=C(O)[C@H]1/C(=C/CO)O[C@@H]2CC(=O)N21,198.0408,[M-H]-,20.0,val,O=C(O)[C@H]1/C(=C/CO)O[C@@H]2CC(=O)N21 +502419,CC(C)(N)c1nc(-c2ccc(Br)o2)no1,272.00291,[M+H]+,20.0,val,CC(C)(N)c1nc(-c2ccc(Br)o2)no1 +502420,CC(C)(N)c1nc(-c2ccc(Br)o2)no1,272.00291,[M+H]+,20.0,val,CC(C)(N)c1nc(-c2ccc(Br)o2)no1 +502421,CC(C)(N)c1nc(-c2ccc(Br)o2)no1,272.00291,[M+H]+,60.0,val,CC(C)(N)c1nc(-c2ccc(Br)o2)no1 +502422,CC(C)(N)c1nc(-c2ccc(Br)o2)no1,272.00291,[M+H]+,15.0,val,CC(C)(N)c1nc(-c2ccc(Br)o2)no1 +502423,CC(C)(N)c1nc(-c2ccc(Br)o2)no1,272.00291,[M+H]+,20.0,val,CC(C)(N)c1nc(-c2ccc(Br)o2)no1 +502424,CN(C)C(=O)Nc1cc(Cl)c(Cl)cc1,231.00974,[M-H]-,20.0,val,CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1 +502425,CN(C)C(=O)Nc1cc(Cl)c(Cl)cc1,231.00974,[M-H]-,20.0,val,CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1 +502426,CN(C)C(=O)Nc1cc(Cl)c(Cl)cc1,231.00974,[M-H]-,60.0,val,CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1 +502427,CN(C)C(=O)Nc1cc(Cl)c(Cl)cc1,231.00974,[M-H]-,30.0,val,CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1 +502428,CN(C)C(=O)Nc1cc(Cl)c(Cl)cc1,231.00974,[M-H]-,20.0,val,CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1 +502429,Clc1ncc(OC[C@H]2CCN2)cc1,199.06327,[M+H]+,20.0,val,Clc1ccc(OC[C@H]2CCN2)cn1 +502430,Clc1ncc(OC[C@H]2CCN2)cc1,199.06327,[M+H]+,20.0,val,Clc1ccc(OC[C@H]2CCN2)cn1 +502431,Clc1ncc(OC[C@H]2CCN2)cc1,199.06327,[M+H]+,60.0,val,Clc1ccc(OC[C@H]2CCN2)cn1 +502432,Clc1ncc(OC[C@H]2CCN2)cc1,199.06327,[M+H]+,30.0,val,Clc1ccc(OC[C@H]2CCN2)cn1 +502433,Clc1ncc(OC[C@H]2CCN2)cc1,199.06327,[M+H]+,20.0,val,Clc1ccc(OC[C@H]2CCN2)cn1 +502434,CCOC(=O)C(C)(C)c1csc(I)n1,325.97062,[M+H]+,20.0,val,CCOC(=O)C(C)(C)c1csc(I)n1 +502435,CCOC(=O)C(C)(C)c1csc(I)n1,325.97062,[M+H]+,20.0,val,CCOC(=O)C(C)(C)c1csc(I)n1 +502436,CCOC(=O)C(C)(C)c1csc(I)n1,325.97062,[M+H]+,60.0,val,CCOC(=O)C(C)(C)c1csc(I)n1 +502437,CCOC(=O)C(C)(C)c1csc(I)n1,325.97062,[M+H]+,30.0,val,CCOC(=O)C(C)(C)c1csc(I)n1 +502438,CCOC(=O)C(C)(C)c1csc(I)n1,325.97062,[M+H]+,20.0,val,CCOC(=O)C(C)(C)c1csc(I)n1 +502439,CCOC(=O)C(C)(C)c1csc(I)n1,325.97062,[M+H]+,30.0,val,CCOC(=O)C(C)(C)c1csc(I)n1 +502440,CCOC(=O)C(C)(C)c1csc(I)n1,325.97062,[M+H]+,20.0,val,CCOC(=O)C(C)(C)c1csc(I)n1 +502441,CCOC(=O)C(C)(C)c1csc(I)n1,325.97062,[M+H]+,60.0,val,CCOC(=O)C(C)(C)c1csc(I)n1 +502442,O=C(O)c1cn(CC(=O)N2CCCC2)nn1,223.08366,[M-H]-,20.0,val,O=C(O)c1cn(CC(=O)N2CCCC2)nn1 +502443,O=C(O)c1cn(CC(=O)N2CCCC2)nn1,223.08366,[M-H]-,20.0,val,O=C(O)c1cn(CC(=O)N2CCCC2)nn1 +502444,O=C(O)c1cn(CC(=O)N2CCCC2)nn1,223.08366,[M-H]-,15.0,val,O=C(O)c1cn(CC(=O)N2CCCC2)nn1 +502445,O=C(O)c1cn(CC(=O)N2CCCC2)nn1,223.08366,[M-H]-,20.0,val,O=C(O)c1cn(CC(=O)N2CCCC2)nn1 +502446,O=C(O)c1cn(CC(=O)N2CCCC2)nn1,225.09822,[M+H]+,20.0,val,O=C(O)c1cn(CC(=O)N2CCCC2)nn1 +502447,O=C(O)c1cn(CC(=O)N2CCCC2)nn1,225.09822,[M+H]+,20.0,val,O=C(O)c1cn(CC(=O)N2CCCC2)nn1 +502448,O=C(O)c1cn(CC(=O)N2CCCC2)nn1,225.09822,[M+H]+,30.0,val,O=C(O)c1cn(CC(=O)N2CCCC2)nn1 +502449,O=C(O)c1cn(CC(=O)N2CCCC2)nn1,225.09822,[M+H]+,60.0,val,O=C(O)c1cn(CC(=O)N2CCCC2)nn1 +502450,O=C(O)c1cn(CC(=O)N2CCCC2)nn1,225.09822,[M+H]+,15.0,val,O=C(O)c1cn(CC(=O)N2CCCC2)nn1 +502451,O=C(O)c1cn(CC(=O)N2CCCC2)nn1,225.09822,[M+H]+,20.0,val,O=C(O)c1cn(CC(=O)N2CCCC2)nn1 +502452,O=C(O)c1cn(CC(=O)N2CCCC2)nn1,225.09822,[M+H]+,60.0,val,O=C(O)c1cn(CC(=O)N2CCCC2)nn1 +502453,O=C(O)c1cn(CC(=O)N2CCCC2)nn1,225.09822,[M+H]+,20.0,val,O=C(O)c1cn(CC(=O)N2CCCC2)nn1 +502454,Cn1c(=O)c2c(ncn2CCO)n(C)c1=O,225.09822,[M+H]+,20.0,val,Cn1c(=O)c2c(ncn2CCO)n(C)c1=O +502455,Cn1c(=O)c2c(ncn2CCO)n(C)c1=O,225.09822,[M+H]+,20.0,val,Cn1c(=O)c2c(ncn2CCO)n(C)c1=O +502456,Cn1c(=O)c2c(ncn2CCO)n(C)c1=O,225.09822,[M+H]+,60.0,val,Cn1c(=O)c2c(ncn2CCO)n(C)c1=O +502457,Cn1c(=O)c2c(ncn2CCO)n(C)c1=O,225.09822,[M+H]+,30.0,val,Cn1c(=O)c2c(ncn2CCO)n(C)c1=O +502458,Cn1c(=O)c2c(ncn2CCO)n(C)c1=O,225.09822,[M+H]+,20.0,val,Cn1c(=O)c2c(ncn2CCO)n(C)c1=O +502459,Cn1c(=O)c2c(ncn2CCO)n(C)c1=O,225.09822,[M+H]+,60.0,val,Cn1c(=O)c2c(ncn2CCO)n(C)c1=O +502460,Cn1c(=O)c2c(ncn2CCO)n(C)c1=O,225.09822,[M+H]+,30.0,val,Cn1c(=O)c2c(ncn2CCO)n(C)c1=O +502461,Cn1c(=O)c2c(ncn2CCO)n(C)c1=O,225.09822,[M+H]+,20.0,val,Cn1c(=O)c2c(ncn2CCO)n(C)c1=O +502462,Cn1c(=O)c2c(ncn2CCO)n(C)c1=O,225.09822,[M+H]+,20.0,val,Cn1c(=O)c2c(ncn2CCO)n(C)c1=O +502463,Cn1c(=O)c2c(ncn2CCO)n(C)c1=O,225.09822,[M+H]+,20.0,val,Cn1c(=O)c2c(ncn2CCO)n(C)c1=O +502464,Cn1c(=O)c2c(ncn2CCO)n(C)c1=O,225.09822,[M+H]+,60.0,val,Cn1c(=O)c2c(ncn2CCO)n(C)c1=O +502465,Cn1c(=O)c2c(ncn2CCO)n(C)c1=O,225.09822,[M+H]+,30.0,val,Cn1c(=O)c2c(ncn2CCO)n(C)c1=O +502466,Cn1c(=O)c2c(ncn2CCO)n(C)c1=O,225.09822,[M+H]+,20.0,val,Cn1c(=O)c2c(ncn2CCO)n(C)c1=O +502467,Cn1c(=O)c2c(ncn2CCO)n(C)c1=O,225.09822,[M+H]+,60.0,val,Cn1c(=O)c2c(ncn2CCO)n(C)c1=O +502468,Cn1c(=O)c2c(ncn2CCO)n(C)c1=O,225.09822,[M+H]+,30.0,val,Cn1c(=O)c2c(ncn2CCO)n(C)c1=O +502469,Cn1c(=O)c2c(ncn2CCO)n(C)c1=O,225.09822,[M+H]+,20.0,val,Cn1c(=O)c2c(ncn2CCO)n(C)c1=O +502470,COc1cc(OC)c(CO)cc1,151.07536,[M+H-H2O]+,20.0,val,COc1ccc(CO)c(OC)c1 +502471,COc1cc(OC)c(CO)cc1,151.07536,[M+H-H2O]+,20.0,val,COc1ccc(CO)c(OC)c1 +502472,COc1cc(OC)c(CO)cc1,151.07536,[M+H-H2O]+,60.0,val,COc1ccc(CO)c(OC)c1 +502473,COc1cc(OC)c(CO)cc1,151.07536,[M+H-H2O]+,30.0,val,COc1ccc(CO)c(OC)c1 +502474,COc1cc(OC)c(CO)cc1,151.07536,[M+H-H2O]+,20.0,val,COc1ccc(CO)c(OC)c1 +502475,COc1cc(OC)c(CO)cc1,151.07536,[M+H-H2O]+,60.0,val,COc1ccc(CO)c(OC)c1 +502476,COc1cc(OC)c(CO)cc1,151.07536,[M+H-H2O]+,30.0,val,COc1ccc(CO)c(OC)c1 +502477,COc1cc(OC)c(CO)cc1,151.07536,[M+H-H2O]+,20.0,val,COc1ccc(CO)c(OC)c1 +502478,Cc1cc(OS(=O)(=O)O)c(C)c(O)c1C,231.03327,[M-H]-,20.0,val,Cc1cc(OS(=O)(=O)O)c(C)c(O)c1C +502479,Cc1cc(OS(=O)(=O)O)c(C)c(O)c1C,231.03327,[M-H]-,20.0,val,Cc1cc(OS(=O)(=O)O)c(C)c(O)c1C +502480,Cc1cc(OS(=O)(=O)O)c(C)c(O)c1C,231.03327,[M-H]-,60.0,val,Cc1cc(OS(=O)(=O)O)c(C)c(O)c1C +502481,Cc1cc(OS(=O)(=O)O)c(C)c(O)c1C,231.03327,[M-H]-,30.0,val,Cc1cc(OS(=O)(=O)O)c(C)c(O)c1C +502482,Cc1cc(OS(=O)(=O)O)c(C)c(O)c1C,231.03327,[M-H]-,20.0,val,Cc1cc(OS(=O)(=O)O)c(C)c(O)c1C +502483,CNC[C@@H]1OCCc2c1scc2,166.0685,[M+H-H2O]+,20.0,val,CNC[C@@H]1OCCc2ccsc21 +502484,CNC[C@@H]1OCCc2c1scc2,166.0685,[M+H-H2O]+,20.0,val,CNC[C@@H]1OCCc2ccsc21 +502485,CNC[C@@H]1OCCc2c1scc2,166.0685,[M+H-H2O]+,60.0,val,CNC[C@@H]1OCCc2ccsc21 +502486,CNC[C@@H]1OCCc2c1scc2,166.0685,[M+H-H2O]+,30.0,val,CNC[C@@H]1OCCc2ccsc21 +502487,CNC[C@@H]1OCCc2c1scc2,166.0685,[M+H-H2O]+,20.0,val,CNC[C@@H]1OCCc2ccsc21 +502488,CNC[C@@H]1OCCc2c1scc2,184.07906,[M+H]+,20.0,val,CNC[C@@H]1OCCc2ccsc21 +502489,CNC[C@@H]1OCCc2c1scc2,184.07906,[M+H]+,20.0,val,CNC[C@@H]1OCCc2ccsc21 +502490,CNC[C@@H]1OCCc2c1scc2,184.07906,[M+H]+,60.0,val,CNC[C@@H]1OCCc2ccsc21 +502491,CNC[C@@H]1OCCc2c1scc2,184.07906,[M+H]+,30.0,val,CNC[C@@H]1OCCc2ccsc21 +502492,CNC[C@@H]1OCCc2c1scc2,184.07906,[M+H]+,20.0,val,CNC[C@@H]1OCCc2ccsc21 +502493,Cc1noc([C@@H]2CCCN2C)c1,167.11789,[M+H]+,20.0,val,Cc1cc([C@@H]2CCCN2C)on1 +502494,Cc1noc([C@@H]2CCCN2C)c1,167.11789,[M+H]+,20.0,val,Cc1cc([C@@H]2CCCN2C)on1 +502495,Cc1noc([C@@H]2CCCN2C)c1,167.11789,[M+H]+,60.0,val,Cc1cc([C@@H]2CCCN2C)on1 +502496,Cc1noc([C@@H]2CCCN2C)c1,167.11789,[M+H]+,30.0,val,Cc1cc([C@@H]2CCCN2C)on1 +502497,Cc1noc([C@@H]2CCCN2C)c1,167.11789,[M+H]+,20.0,val,Cc1cc([C@@H]2CCCN2C)on1 +502498,Cc1noc([C@@H]2CCCN2C)c1,167.11789,[M+H]+,60.0,val,Cc1cc([C@@H]2CCCN2C)on1 +502499,Cc1noc([C@@H]2CCCN2C)c1,167.11789,[M+H]+,30.0,val,Cc1cc([C@@H]2CCCN2C)on1 +502500,Cc1noc([C@@H]2CCCN2C)c1,167.11789,[M+H]+,20.0,val,Cc1cc([C@@H]2CCCN2C)on1 +502501,NCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O,225.09931,[M-H]-,20.0,val,NCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O +502502,NCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O,225.09931,[M-H]-,20.0,val,NCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O +502503,NCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O,225.09931,[M-H]-,60.0,val,NCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O +502504,NCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O,225.09931,[M-H]-,30.0,val,NCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O +502505,NCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O,225.09931,[M-H]-,20.0,val,NCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O +502506,O=[N+]([O-])c1cncn1CCN1CCOCC1,227.11387,[M+H]+,20.0,val,O=[N+]([O-])c1cncn1CCN1CCOCC1 +502507,O=[N+]([O-])c1cncn1CCN1CCOCC1,227.11387,[M+H]+,20.0,val,O=[N+]([O-])c1cncn1CCN1CCOCC1 +502508,O=[N+]([O-])c1cncn1CCN1CCOCC1,227.11387,[M+H]+,60.0,val,O=[N+]([O-])c1cncn1CCN1CCOCC1 +502509,O=[N+]([O-])c1cncn1CCN1CCOCC1,227.11387,[M+H]+,15.0,val,O=[N+]([O-])c1cncn1CCN1CCOCC1 +502510,O=[N+]([O-])c1cncn1CCN1CCOCC1,227.11387,[M+H]+,20.0,val,O=[N+]([O-])c1cncn1CCN1CCOCC1 +502511,O=[N+]([O-])c1cncn1CCN1CCOCC1,227.11387,[M+H]+,20.0,val,O=[N+]([O-])c1cncn1CCN1CCOCC1 +502512,O=[N+]([O-])c1cncn1CCN1CCOCC1,227.11387,[M+H]+,20.0,val,O=[N+]([O-])c1cncn1CCN1CCOCC1 +502513,O=[N+]([O-])c1cncn1CCN1CCOCC1,227.11387,[M+H]+,60.0,val,O=[N+]([O-])c1cncn1CCN1CCOCC1 +502514,O=[N+]([O-])c1cncn1CCN1CCOCC1,227.11387,[M+H]+,15.0,val,O=[N+]([O-])c1cncn1CCN1CCOCC1 +502515,O=[N+]([O-])c1cncn1CCN1CCOCC1,227.11387,[M+H]+,20.0,val,O=[N+]([O-])c1cncn1CCN1CCOCC1 +502516,O=C(O)C1CCC(C2CCCO2)O1,187.09649,[M+H]+,20.0,val,O=C(O)C1CCC(C2CCCO2)O1 +502517,O=C(O)C1CCC(C2CCCO2)O1,187.09649,[M+H]+,20.0,val,O=C(O)C1CCC(C2CCCO2)O1 +502518,O=C(O)C1CCC(C2CCCO2)O1,187.09649,[M+H]+,60.0,val,O=C(O)C1CCC(C2CCCO2)O1 +502519,O=C(O)C1CCC(C2CCCO2)O1,187.09649,[M+H]+,15.0,val,O=C(O)C1CCC(C2CCCO2)O1 +502520,O=C(O)C1CCC(C2CCCO2)O1,187.09649,[M+H]+,20.0,val,O=C(O)C1CCC(C2CCCO2)O1 +502521,O=C(O)C1CCC(C2CCCO2)O1,209.07843,[M+Na]+,45.0,val,O=C(O)C1CCC(C2CCCO2)O1 +502522,O=C(O)C1CCC(C2CCCO2)O1,209.07843,[M+Na]+,45.0,val,O=C(O)C1CCC(C2CCCO2)O1 +502523,O=C(O)C1CCC(C2CCCO2)O1,209.07843,[M+Na]+,20.0,val,O=C(O)C1CCC(C2CCCO2)O1 +502524,O=C(O)C1CCC(C2CCCO2)O1,209.07843,[M+Na]+,60.0,val,O=C(O)C1CCC(C2CCCO2)O1 +502525,O=C(O)C1CCC(C2CCCO2)O1,209.07843,[M+Na]+,45.0,val,O=C(O)C1CCC(C2CCCO2)O1 +502526,CC(O)CC1=CC(C(C)O)OC1=O,231.08741,[M+FA]-,20.0,val,CC(O)CC1=CC(C(C)O)OC1=O +502527,CC(O)CC1=CC(C(C)O)OC1=O,231.08741,[M+FA]-,20.0,val,CC(O)CC1=CC(C(C)O)OC1=O +502528,CC(O)CC1=CC(C(C)O)OC1=O,231.08741,[M+FA]-,60.0,val,CC(O)CC1=CC(C(C)O)OC1=O +502529,CC(O)CC1=CC(C(C)O)OC1=O,231.08741,[M+FA]-,15.0,val,CC(O)CC1=CC(C(C)O)OC1=O +502530,CC(O)CC1=CC(C(C)O)OC1=O,231.08741,[M+FA]-,20.0,val,CC(O)CC1=CC(C(C)O)OC1=O +502531,NS(=O)(=O)c1cnc(NC2CCCC(O)C2)s1,276.04821,[M-H]-,20.0,val,NS(=O)(=O)c1cnc(NC2CCCC(O)C2)s1 +502532,NS(=O)(=O)c1cnc(NC2CCCC(O)C2)s1,276.04821,[M-H]-,20.0,val,NS(=O)(=O)c1cnc(NC2CCCC(O)C2)s1 +502533,NS(=O)(=O)c1cnc(NC2CCCC(O)C2)s1,276.04821,[M-H]-,60.0,val,NS(=O)(=O)c1cnc(NC2CCCC(O)C2)s1 +502534,NS(=O)(=O)c1cnc(NC2CCCC(O)C2)s1,276.04821,[M-H]-,30.0,val,NS(=O)(=O)c1cnc(NC2CCCC(O)C2)s1 +502535,NS(=O)(=O)c1cnc(NC2CCCC(O)C2)s1,276.04821,[M-H]-,20.0,val,NS(=O)(=O)c1cnc(NC2CCCC(O)C2)s1 +502536,NS(=O)(=O)c1cnc(NC2CCCC(O)C2)s1,312.02488,[M+Cl]-,60.0,val,NS(=O)(=O)c1cnc(NC2CCCC(O)C2)s1 +502537,NS(=O)(=O)c1cnc(NC2CCCC(O)C2)s1,312.02488,[M+Cl]-,60.0,val,NS(=O)(=O)c1cnc(NC2CCCC(O)C2)s1 +502538,NS(=O)(=O)c1cnc(NC2CCCC(O)C2)s1,312.02488,[M+Cl]-,60.0,val,NS(=O)(=O)c1cnc(NC2CCCC(O)C2)s1 +502539,NS(=O)(=O)c1cnc(NC2CCCC(O)C2)s1,312.02488,[M+Cl]-,60.0,val,NS(=O)(=O)c1cnc(NC2CCCC(O)C2)s1 +502540,NS(=O)(=O)c1cnc(NC2CCCC(O)C2)s1,278.06276,[M+H]+,20.0,val,NS(=O)(=O)c1cnc(NC2CCCC(O)C2)s1 +502541,NS(=O)(=O)c1cnc(NC2CCCC(O)C2)s1,278.06276,[M+H]+,20.0,val,NS(=O)(=O)c1cnc(NC2CCCC(O)C2)s1 +502542,NS(=O)(=O)c1cnc(NC2CCCC(O)C2)s1,278.06276,[M+H]+,60.0,val,NS(=O)(=O)c1cnc(NC2CCCC(O)C2)s1 +502543,NS(=O)(=O)c1cnc(NC2CCCC(O)C2)s1,278.06276,[M+H]+,15.0,val,NS(=O)(=O)c1cnc(NC2CCCC(O)C2)s1 +502544,NS(=O)(=O)c1cnc(NC2CCCC(O)C2)s1,278.06276,[M+H]+,20.0,val,NS(=O)(=O)c1cnc(NC2CCCC(O)C2)s1 +502545,NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)O,228.09898,[M-H]-,20.0,val,NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)O +502546,NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)O,228.09898,[M-H]-,20.0,val,NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)O +502547,NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)O,228.09898,[M-H]-,60.0,val,NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)O +502548,NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)O,228.09898,[M-H]-,30.0,val,NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)O +502549,NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)O,228.09898,[M-H]-,20.0,val,NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)O +502550,NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)O,230.11353,[M+H]+,20.0,val,NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)O +502551,NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)O,230.11353,[M+H]+,20.0,val,NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)O +502552,NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)O,230.11353,[M+H]+,60.0,val,NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)O +502553,NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)O,230.11353,[M+H]+,30.0,val,NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)O +502554,NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)O,230.11353,[M+H]+,20.0,val,NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)O +502555,CC(C)(C)O[C@H]1CN[C@H](C(=O)O)C1,152.107,[M+H-2H2O]+,20.0,val,CC(C)(C)O[C@H]1CN[C@H](C(=O)O)C1 +502556,CC(C)(C)O[C@H]1CN[C@H](C(=O)O)C1,152.107,[M+H-2H2O]+,20.0,val,CC(C)(C)O[C@H]1CN[C@H](C(=O)O)C1 +502557,CC(C)(C)O[C@H]1CN[C@H](C(=O)O)C1,152.107,[M+H-2H2O]+,60.0,val,CC(C)(C)O[C@H]1CN[C@H](C(=O)O)C1 +502558,CC(C)(C)O[C@H]1CN[C@H](C(=O)O)C1,152.107,[M+H-2H2O]+,20.0,val,CC(C)(C)O[C@H]1CN[C@H](C(=O)O)C1 +502559,CC(C)(C)O[C@H]1CN[C@H](C(=O)O)C1,152.107,[M+H-2H2O]+,45.0,val,CC(C)(C)O[C@H]1CN[C@H](C(=O)O)C1 +502560,CC(C)(C)O[C@H]1CN[C@H](C(=O)O)C1,188.12812,[M+H]+,20.0,val,CC(C)(C)O[C@H]1CN[C@H](C(=O)O)C1 +502561,CC(C)(C)O[C@H]1CN[C@H](C(=O)O)C1,188.12812,[M+H]+,20.0,val,CC(C)(C)O[C@H]1CN[C@H](C(=O)O)C1 +502562,CC(C)(C)O[C@H]1CN[C@H](C(=O)O)C1,188.12812,[M+H]+,15.0,val,CC(C)(C)O[C@H]1CN[C@H](C(=O)O)C1 +502563,CC(C)(C)O[C@H]1CN[C@H](C(=O)O)C1,188.12812,[M+H]+,60.0,val,CC(C)(C)O[C@H]1CN[C@H](C(=O)O)C1 +502564,CC(C)(C)O[C@H]1CN[C@H](C(=O)O)C1,188.12812,[M+H]+,30.0,val,CC(C)(C)O[C@H]1CN[C@H](C(=O)O)C1 +502565,CC(C)(C)O[C@H]1CN[C@H](C(=O)O)C1,188.12812,[M+H]+,20.0,val,CC(C)(C)O[C@H]1CN[C@H](C(=O)O)C1 +502566,CC(C)(C)O[C@H]1CN[C@H](C(=O)O)C1,188.12812,[M+H]+,60.0,val,CC(C)(C)O[C@H]1CN[C@H](C(=O)O)C1 +502567,CC(C)(C)O[C@H]1CN[C@H](C(=O)O)C1,188.12812,[M+H]+,20.0,val,CC(C)(C)O[C@H]1CN[C@H](C(=O)O)C1 +502568,CC(C)(C)C(=O)NCCCC(=O)O,186.11357,[M-H]-,20.0,val,CC(C)(C)C(=O)NCCCC(=O)O +502569,CC(C)(C)C(=O)NCCCC(=O)O,186.11357,[M-H]-,20.0,val,CC(C)(C)C(=O)NCCCC(=O)O +502570,CC(C)(C)C(=O)NCCCC(=O)O,186.11357,[M-H]-,60.0,val,CC(C)(C)C(=O)NCCCC(=O)O +502571,CC(C)(C)C(=O)NCCCC(=O)O,186.11357,[M-H]-,30.0,val,CC(C)(C)C(=O)NCCCC(=O)O +502572,CC(C)(C)C(=O)NCCCC(=O)O,186.11357,[M-H]-,20.0,val,CC(C)(C)C(=O)NCCCC(=O)O +502573,CC(C)(C)C(=O)NCCCC(=O)O,188.12812,[M+H]+,20.0,val,CC(C)(C)C(=O)NCCCC(=O)O +502574,CC(C)(C)C(=O)NCCCC(=O)O,188.12812,[M+H]+,20.0,val,CC(C)(C)C(=O)NCCCC(=O)O +502575,CC(C)(C)C(=O)NCCCC(=O)O,188.12812,[M+H]+,60.0,val,CC(C)(C)C(=O)NCCCC(=O)O +502576,CC(C)(C)C(=O)NCCCC(=O)O,188.12812,[M+H]+,15.0,val,CC(C)(C)C(=O)NCCCC(=O)O +502577,CC(C)(C)C(=O)NCCCC(=O)O,188.12812,[M+H]+,20.0,val,CC(C)(C)C(=O)NCCCC(=O)O +502578,O=C1Cc2cc(C(=O)O)c(Cl)cc2N1,209.99635,[M-H]-,20.0,val,O=C1Cc2cc(C(=O)O)c(Cl)cc2N1 +502579,O=C1Cc2cc(C(=O)O)c(Cl)cc2N1,209.99635,[M-H]-,20.0,val,O=C1Cc2cc(C(=O)O)c(Cl)cc2N1 +502580,O=C1Cc2cc(C(=O)O)c(Cl)cc2N1,209.99635,[M-H]-,60.0,val,O=C1Cc2cc(C(=O)O)c(Cl)cc2N1 +502581,O=C1Cc2cc(C(=O)O)c(Cl)cc2N1,209.99635,[M-H]-,30.0,val,O=C1Cc2cc(C(=O)O)c(Cl)cc2N1 +502582,O=C1Cc2cc(C(=O)O)c(Cl)cc2N1,209.99635,[M-H]-,20.0,val,O=C1Cc2cc(C(=O)O)c(Cl)cc2N1 +502583,Cn1ncc2c1c(C(=O)O)c(F)cc2,193.04188,[M-H]-,20.0,val,Cn1ncc2ccc(F)c(C(=O)O)c21 +502584,Cn1ncc2c1c(C(=O)O)c(F)cc2,193.04188,[M-H]-,20.0,val,Cn1ncc2ccc(F)c(C(=O)O)c21 +502585,Cn1ncc2c1c(C(=O)O)c(F)cc2,193.04188,[M-H]-,60.0,val,Cn1ncc2ccc(F)c(C(=O)O)c21 +502586,Cn1ncc2c1c(C(=O)O)c(F)cc2,193.04188,[M-H]-,15.0,val,Cn1ncc2ccc(F)c(C(=O)O)c21 +502587,Cn1ncc2c1c(C(=O)O)c(F)cc2,193.04188,[M-H]-,20.0,val,Cn1ncc2ccc(F)c(C(=O)O)c21 +502588,Cn1ncc2c1c(C(=O)O)c(F)cc2,195.05643,[M+H]+,20.0,val,Cn1ncc2ccc(F)c(C(=O)O)c21 +502589,Cn1ncc2c1c(C(=O)O)c(F)cc2,195.05643,[M+H]+,20.0,val,Cn1ncc2ccc(F)c(C(=O)O)c21 +502590,Cn1ncc2c1c(C(=O)O)c(F)cc2,195.05643,[M+H]+,60.0,val,Cn1ncc2ccc(F)c(C(=O)O)c21 +502591,Cn1ncc2c1c(C(=O)O)c(F)cc2,195.05643,[M+H]+,20.0,val,Cn1ncc2ccc(F)c(C(=O)O)c21 +502592,Cn1ncc2c1c(C(=O)O)c(F)cc2,195.05643,[M+H]+,45.0,val,Cn1ncc2ccc(F)c(C(=O)O)c21 +502593,Cn1ncc2c1c(C(=O)O)c(F)cc2,195.05643,[M+H]+,60.0,val,Cn1ncc2ccc(F)c(C(=O)O)c21 +502594,Cn1ncc2c1c(C(=O)O)c(F)cc2,195.05643,[M+H]+,20.0,val,Cn1ncc2ccc(F)c(C(=O)O)c21 +502595,Cn1ncc2c1c(C(=O)O)c(F)cc2,195.05643,[M+H]+,45.0,val,Cn1ncc2ccc(F)c(C(=O)O)c21 +502596,Cn1nc(C(=O)O)c2c1ccc(F)c2,177.04587,[M+H-H2O]+,20.0,val,Cn1nc(C(=O)O)c2cc(F)ccc21 +502597,Cn1nc(C(=O)O)c2c1ccc(F)c2,177.04587,[M+H-H2O]+,20.0,val,Cn1nc(C(=O)O)c2cc(F)ccc21 +502598,Cn1nc(C(=O)O)c2c1ccc(F)c2,177.04587,[M+H-H2O]+,60.0,val,Cn1nc(C(=O)O)c2cc(F)ccc21 +502599,Cn1nc(C(=O)O)c2c1ccc(F)c2,177.04587,[M+H-H2O]+,30.0,val,Cn1nc(C(=O)O)c2cc(F)ccc21 +502600,Cn1nc(C(=O)O)c2c1ccc(F)c2,177.04587,[M+H-H2O]+,20.0,val,Cn1nc(C(=O)O)c2cc(F)ccc21 +502601,O=C(O)c1c(Cl)cc2NCCc2c1,180.02107,[M+H-H2O]+,20.0,val,O=C(O)c1cc2c(cc1Cl)NCC2 +502602,O=C(O)c1c(Cl)cc2NCCc2c1,180.02107,[M+H-H2O]+,20.0,val,O=C(O)c1cc2c(cc1Cl)NCC2 +502603,O=C(O)c1c(Cl)cc2NCCc2c1,180.02107,[M+H-H2O]+,60.0,val,O=C(O)c1cc2c(cc1Cl)NCC2 +502604,O=C(O)c1c(Cl)cc2NCCc2c1,180.02107,[M+H-H2O]+,20.0,val,O=C(O)c1cc2c(cc1Cl)NCC2 +502605,O=C(O)c1c(Cl)cc2NCCc2c1,180.02107,[M+H-H2O]+,45.0,val,O=C(O)c1cc2c(cc1Cl)NCC2 +502606,O=C(O)c1c(Cl)cc2NCCc2c1,197.02381,[M]+,20.0,val,O=C(O)c1cc2c(cc1Cl)NCC2 +502607,O=C(O)c1c(Cl)cc2NCCc2c1,197.02381,[M]+,20.0,val,O=C(O)c1cc2c(cc1Cl)NCC2 +502608,O=C(O)c1c(Cl)cc2NCCc2c1,197.02381,[M]+,60.0,val,O=C(O)c1cc2c(cc1Cl)NCC2 +502609,O=C(O)c1c(Cl)cc2NCCc2c1,197.02381,[M]+,20.0,val,O=C(O)c1cc2c(cc1Cl)NCC2 +502610,O=C(O)c1c(Cl)cc2NCCc2c1,197.02381,[M]+,45.0,val,O=C(O)c1cc2c(cc1Cl)NCC2 +502611,O=C(O)c1c(Cl)cc2NCCc2c1,198.03163,[M+H]+,20.0,val,O=C(O)c1cc2c(cc1Cl)NCC2 +502612,O=C(O)c1c(Cl)cc2NCCc2c1,198.03163,[M+H]+,20.0,val,O=C(O)c1cc2c(cc1Cl)NCC2 +502613,O=C(O)c1c(Cl)cc2NCCc2c1,198.03163,[M+H]+,60.0,val,O=C(O)c1cc2c(cc1Cl)NCC2 +502614,O=C(O)c1c(Cl)cc2NCCc2c1,198.03163,[M+H]+,20.0,val,O=C(O)c1cc2c(cc1Cl)NCC2 +502615,O=C(O)c1c(Cl)cc2NCCc2c1,198.03163,[M+H]+,45.0,val,O=C(O)c1cc2c(cc1Cl)NCC2 +502616,O=C(O)c1c(Cl)cc2NCCc2c1,198.03163,[M+H]+,60.0,val,O=C(O)c1cc2c(cc1Cl)NCC2 +502617,O=C(O)c1c(Cl)cc2NCCc2c1,198.03163,[M+H]+,20.0,val,O=C(O)c1cc2c(cc1Cl)NCC2 +502618,O=C(O)c1c(Cl)cc2NCCc2c1,198.03163,[M+H]+,45.0,val,O=C(O)c1cc2c(cc1Cl)NCC2 +502619,O=C(O)c1ncc(Cl)c(C2CC2)c1,198.03163,[M+H]+,20.0,val,O=C(O)c1cc(C2CC2)c(Cl)cn1 +502620,O=C(O)c1ncc(Cl)c(C2CC2)c1,198.03163,[M+H]+,20.0,val,O=C(O)c1cc(C2CC2)c(Cl)cn1 +502621,O=C(O)c1ncc(Cl)c(C2CC2)c1,198.03163,[M+H]+,60.0,val,O=C(O)c1cc(C2CC2)c(Cl)cn1 +502622,O=C(O)c1ncc(Cl)c(C2CC2)c1,198.03163,[M+H]+,30.0,val,O=C(O)c1cc(C2CC2)c(Cl)cn1 +502623,O=C(O)c1ncc(Cl)c(C2CC2)c1,198.03163,[M+H]+,20.0,val,O=C(O)c1cc(C2CC2)c(Cl)cn1 +502624,O=C(O)c1ncc(Cl)c(C2CC2)c1,198.03163,[M+H]+,60.0,val,O=C(O)c1cc(C2CC2)c(Cl)cn1 +502625,O=C(O)c1ncc(Cl)c(C2CC2)c1,198.03163,[M+H]+,30.0,val,O=C(O)c1cc(C2CC2)c(Cl)cn1 +502626,O=C(O)c1ncc(Cl)c(C2CC2)c1,198.03163,[M+H]+,20.0,val,O=C(O)c1cc(C2CC2)c(Cl)cn1 +502627,COC(C(=O)O)c1cc(F)cc(F)c1,201.03688,[M-H]-,20.0,val,COC(C(=O)O)c1cc(F)cc(F)c1 +502628,COC(C(=O)O)c1cc(F)cc(F)c1,201.03688,[M-H]-,20.0,val,COC(C(=O)O)c1cc(F)cc(F)c1 +502629,COC(C(=O)O)c1cc(F)cc(F)c1,201.03688,[M-H]-,15.0,val,COC(C(=O)O)c1cc(F)cc(F)c1 +502630,COC(C(=O)O)c1cc(F)cc(F)c1,201.03688,[M-H]-,20.0,val,COC(C(=O)O)c1cc(F)cc(F)c1 +502631,CC(Oc1cc(F)c(F)cc1)C(=O)O,201.03688,[M-H]-,20.0,val,CC(Oc1ccc(F)c(F)c1)C(=O)O +502632,CC(Oc1cc(F)c(F)cc1)C(=O)O,201.03688,[M-H]-,20.0,val,CC(Oc1ccc(F)c(F)c1)C(=O)O +502633,CC(Oc1cc(F)c(F)cc1)C(=O)O,201.03688,[M-H]-,60.0,val,CC(Oc1ccc(F)c(F)c1)C(=O)O +502634,CC(Oc1cc(F)c(F)cc1)C(=O)O,201.03688,[M-H]-,15.0,val,CC(Oc1ccc(F)c(F)c1)C(=O)O +502635,CC(Oc1cc(F)c(F)cc1)C(=O)O,201.03688,[M-H]-,20.0,val,CC(Oc1ccc(F)c(F)c1)C(=O)O +502636,CC(Oc1cc(F)c(F)cc1)C(=O)O,201.03688,[M-H]-,60.0,val,CC(Oc1ccc(F)c(F)c1)C(=O)O +502637,CC(Oc1cc(F)c(F)cc1)C(=O)O,201.03688,[M-H]-,15.0,val,CC(Oc1ccc(F)c(F)c1)C(=O)O +502638,CC(Oc1cc(F)c(F)cc1)C(=O)O,201.03688,[M-H]-,20.0,val,CC(Oc1ccc(F)c(F)c1)C(=O)O +502639,O=C(O)Cn1nc(C(F)(F)F)c2c1CCOC2,249.04925,[M-H]-,20.0,val,O=C(O)Cn1nc(C(F)(F)F)c2c1CCOC2 +502640,O=C(O)Cn1nc(C(F)(F)F)c2c1CCOC2,249.04925,[M-H]-,20.0,val,O=C(O)Cn1nc(C(F)(F)F)c2c1CCOC2 +502641,O=C(O)Cn1nc(C(F)(F)F)c2c1CCOC2,249.04925,[M-H]-,60.0,val,O=C(O)Cn1nc(C(F)(F)F)c2c1CCOC2 +502642,O=C(O)Cn1nc(C(F)(F)F)c2c1CCOC2,249.04925,[M-H]-,30.0,val,O=C(O)Cn1nc(C(F)(F)F)c2c1CCOC2 +502643,O=C(O)Cn1nc(C(F)(F)F)c2c1CCOC2,249.04925,[M-H]-,20.0,val,O=C(O)Cn1nc(C(F)(F)F)c2c1CCOC2 +502644,O=C(O)Cn1nc(C(F)(F)F)c2c1CCOC2,249.04925,[M-H]-,60.0,val,O=C(O)Cn1nc(C(F)(F)F)c2c1CCOC2 +502645,O=C(O)Cn1nc(C(F)(F)F)c2c1CCOC2,249.04925,[M-H]-,30.0,val,O=C(O)Cn1nc(C(F)(F)F)c2c1CCOC2 +502646,O=C(O)Cn1nc(C(F)(F)F)c2c1CCOC2,249.04925,[M-H]-,20.0,val,O=C(O)Cn1nc(C(F)(F)F)c2c1CCOC2 diff --git a/split_A_full_msnlib/val_spectra.csv.gz b/split_A_full_msnlib/val_spectra.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..e377eb9e6014a0c77f5724845e154ea8c9d2278a --- /dev/null +++ b/split_A_full_msnlib/val_spectra.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d2e45289b564b40998479e7c3fe7b283097f1a9aebe798e369b259c7f1851cce +size 401530 diff --git a/splits/neg_compound_split.csv b/splits/neg_compound_split.csv new file mode 100644 index 0000000000000000000000000000000000000000..47468de45f3a13d83d9641afd15897b478030a9a --- /dev/null +++ b/splits/neg_compound_split.csv @@ -0,0 +1,21294 @@ +polarity,compound_id,canonical_isomeric_smiles,split,n_spectra,n_frozen_queries,n_raw_smiles_variants,first_msnlib_csv_data_row +neg,NEG-C000003,Brc1cc2ncnc(NCCN3CCOCC3)c2s1,train,5,0,1,27311 +neg,NEG-C000004,Brc1ccc(-c2nnc(Nc3ccccc3)s2)cc1,train,5,0,1,55078 +neg,NEG-C000005,Brc1ccc(C2C=C(c3cccs3)Nc3nncn32)cc1,train,4,0,1,82040 +neg,NEG-C000008,Brc1ccc(Nc2nc(-c3ccccc3)cs2)cc1,train,4,0,1,455882 +neg,NEG-C000010,Brc1ccc(OCc2nnc3sc(C4COc5ccccc5O4)nn23)cc1,train,5,0,1,198624 +neg,NEG-C000011,Brc1ccc2[nH]c3ccc(Br)cc3c2c1,train,4,0,1,34360 +neg,NEG-C000012,Brc1ccc2c(c1)[nH]c1cc(Br)ccc12,train,4,0,1,34369 +neg,NEG-C000014,Brc1cnccc1OC1CCN(CC2CCCCO2)C1,train,4,0,1,459893 +neg,NEG-C000015,C#CCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1,train,13,0,1,352936 +neg,NEG-C000016,C#CCCOc1ccc(C(=O)Nc2c(C(N)=O)n[nH]c2C(C)C)cc1,train,5,0,1,218952 +neg,NEG-C000017,C#CCN(Cc1cc2c(=O)nc(C)[nH]c2cc1Br)c1ccc(C(=O)NCc2cccnc2)cc1,train,5,0,1,383554 +neg,NEG-C000018,C#CCNC(=O)C(=O)c1c(C)c(C(=O)Nc2ccc(F)c(F)c2)n(C)c1C,train,5,0,1,243080 +neg,NEG-C000019,C#CCNC(=O)c1cc(-c2cccnc2)nc2c1cnn2Cc1ccco1,train,8,0,1,274929 +neg,NEG-C000021,C#CCNS(=O)(=O)c1ccc(CCN(Cc2cc(Cl)ccc2OCCC)C(=O)Cc2ccsc2)cc1,train,5,0,1,392557 +neg,NEG-C000022,C#CCOCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C,train,1,0,1,395378 +neg,NEG-C000023,C#CCOc1c(Cl)cc(C2C3=C(CCCC3=O)N(CCC(=O)O)C3=C2C(=O)CCC3)cc1OC,train,5,0,1,384844 +neg,NEG-C000024,C#CCOc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1OC,train,8,0,1,481697 +neg,NEG-C000026,C#CCOc1ccccc1/C=N/NC(=O)C(O)c1ccccc1,train,5,0,1,204112 +neg,NEG-C000028,C#Cc1c[nH]c(=O)[nH]c1=O,train,4,0,1,429488 +neg,NEG-C000029,C#Cc1cccc(Nc2ncnc3cc(OC)c(NC(=O)N4C[C@H]5CCN(C)[C@H]5C4)cc23)c1,train,3,0,1,377520 +neg,NEG-C000031,C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCO)cc23)c1,train,13,0,1,311296 +neg,NEG-C000032,C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1,train,29,0,1,336284 +neg,NEG-C000034,C#Cc1cnc2[nH]c(=O)n(C(CC)CC)c2n1,train,5,0,1,26923 +neg,NEG-C000035,C(=N/Nc1cc(N2CCCC2)nc(N2CCCC2)n1)\c1c[nH]c2ccccc12,train,5,0,1,320808 +neg,NEG-C000037,C/C(=C(/CCOP(=O)(O)O)SC(=O)c1ccccc1)N(C=O)Cc1cnc(C)nc1N,train,5,0,1,262623 +neg,NEG-C000039,C/C(=C/C(=O)O)C(=O)O,train,3,0,1,427664 +neg,NEG-C000040,C/C(=C/CO)CC[C@@H]1[C@@]2(C)CCC[C@](C)(C(=O)O)C2CC[C@@]1(C)O,train,4,0,1,302187 +neg,NEG-C000041,C/C(=C1/C(=O)Nc2ccc(NC(N)=O)cc21)c1ccc[nH]1,train,8,0,1,456619 +neg,NEG-C000043,C/C(=C\C(=O)Nc1ccccc1C(=O)O)c1ccc2ccccc2c1,train,8,0,1,304546 +neg,NEG-C000044,C/C(=C\C(=O)OCCCCCCCCC(=O)O)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O,train,16,0,1,496542 +neg,NEG-C000045,C/C(=C\C=C\[C@@]1(C)OC(=O)[C@]23CC=C(C(=O)O)CC[C@]2(O)[C@H]1CC3)C(=O)O,train,8,0,1,294159 +neg,NEG-C000047,C/C(=C\CCC(C(=O)O)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(=O)C(C)(C)C1CC3)C(=O)O,train,8,0,1,407174 +neg,NEG-C000048,C/C(=C\CCC(C)C1CC(O)C2(C)C3CCC4C(C)(C)C(OC5OCC(O)C(O)C5O)CCC45CC35CC(O)C12C)C(=O)O,train,4,0,1,415607 +neg,NEG-C000050,C/C(=C\CCC(C)CCO)C(=O)OC[C@H]1O[C@@H](O[C@@H]2OC=C(C(=O)O)[C@H]3CC[C@](C)(O)[C@@H]23)C(O)[C@@H](O)C1O,train,5,0,1,389752 +neg,NEG-C000054,C/C(=C\CO)CC/C=C(\C)C(=O)O[C@H]1[C@H](OC2OC=C(C(=O)O)C3CCC(C)(O)C23)O[C@H](CO)[C@@H](O)[C@@H]1O,train,8,0,1,551810 +neg,NEG-C000055,C/C(=C\Cc1c(O)c(Cl)c(C)c(C=O)c1O)C(O)CC1(C)C(C)CCC(=O)C1C,train,8,0,1,548088 +neg,NEG-C000057,C/C(=C\Cc1c(O)c(Cl)c(C)c(C=O)c1O)CC[C@@]1(C)[C@H](C)CCC(=O)[C@@H]1C,train,6,0,1,359516 +neg,NEG-C000058,C/C(=C\Cc1c(O)c(Cl)c(C)c(C=O)c1O)[C@@H](C[C@@]1(C)[C@H](C)CCC(=O)[C@@H]1C)OC(=O)CC(C)C,train,5,0,1,400905 +neg,NEG-C000059,C/C(=C\Cc1c(O)cc(C)c(C=O)c1O)C(O)CC1(C)C(C)CCC(=O)C1C,train,4,0,1,360369 +neg,NEG-C000062,C/C(=N\N1CCN(C)CC1)c1c(C(F)(F)F)[nH]n(-c2nc3ccccc3s2)c1=O,train,4,0,1,213018 +neg,NEG-C000063,C/C(=N\NC(=O)C(C)Nc1cccc(Cl)c1)c1ccccc1,train,5,0,1,170140 +neg,NEG-C000064,C/C(=N\NC(=O)C(NC(=O)c1ccccc1)c1n[nH]c(=O)c2ccccc12)c1cccc(Br)c1,train,8,0,1,494548 +neg,NEG-C000066,C/C(=N\NC(=O)C(c1ccccc1)c1ccccc1)c1ccccn1,train,5,0,1,306900 +neg,NEG-C000068,C/C(=N\NC(=O)C1CC12CCC2)c1ccc(Br)cc1,train,5,0,1,94795 +neg,NEG-C000072,C/C(=N\NC(=O)CCC(=O)Nc1ccccc1Cl)c1ccco1,train,5,0,1,125705 +neg,NEG-C000073,C/C(=N\NC(=O)CCCC(=O)N/N=C(\C)c1cccnc1)c1cccnc1,train,5,0,1,534989 +neg,NEG-C000074,C/C(=N\NC(=O)CCn1nnc2ccccc21)c1cccs1,train,5,0,1,513139 +neg,NEG-C000075,C/C(=N\NC(=O)CNC(=O)c1ccc2c(c1)OCO2)c1ccco1,train,8,0,1,124499 +neg,NEG-C000076,C/C(=N\NC(=O)CNc1cccc(Cl)c1C)c1cccs1,train,10,0,2,92173 +neg,NEG-C000077,C/C(=N\NC(=O)COc1ccccc1Cl)c1ccc(NC(=O)c2cccc(F)c2)cc1,train,5,0,1,348337 +neg,NEG-C000078,C/C(=N\NC(=O)Cc1cccs1)c1ccc(-n2ccnc2)cc1,train,8,0,1,165445 +neg,NEG-C000081,C/C(=N\NC(=O)c1c(-c2ccccc2)noc1C)c1ccc(C(=O)O)s1,train,5,0,1,202198 +neg,NEG-C000083,C/C(=N\NC(=O)c1c(Br)c(C)nn1C)c1cccc(NC(=O)C2CCC2)c1,train,8,0,1,257902 +neg,NEG-C000084,C/C(=N\NC(=O)c1c(Cl)c(C)nn1C)c1ccc2c(c1)Nc1ccccc1S2,train,8,0,1,277264 +neg,NEG-C000085,C/C(=N\NC(=O)c1cc(-c2ccc(C)o2)[nH]n1)c1ccc(Br)cc1,train,5,0,1,160983 +neg,NEG-C000086,C/C(=N\NC(=O)c1cc(-c2cccn2C)n[nH]1)c1ccncc1,train,16,0,1,128888 +neg,NEG-C000087,C/C(=N\NC(=O)c1cc(C(C)C)cc(C(C)C)c1O)c1ccco1,train,5,0,1,264160 +neg,NEG-C000088,C/C(=N\NC(=O)c1cc(C)[nH]n1)c1ccc(Br)s1,train,8,0,1,504112 +neg,NEG-C000089,C/C(=N\NC(=O)c1ccc(C)nc1)c1ccc(Br)cc1,train,5,0,1,86537 +neg,NEG-C000090,C/C(=N\NC(=O)c1cccc(C)c1)c1c(O)cc(C)oc1=O,train,13,0,1,127533 +neg,NEG-C000092,C/C(=N\NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)c1cc(Cl)ccc1O,train,5,0,1,251345 +neg,NEG-C000095,C/C(=N\NC(=O)c1ccn(C)n1)c1ccc(NC(=O)C2CCC2)cc1,train,5,0,1,474933 +neg,NEG-C000096,C/C(=N\NC(=O)c1ccncc1)c1ccc(Cl)c(Cl)c1,train,1,0,1,56006 +neg,NEG-C000097,C/C(=N\NC(=O)c1ccoc1C)c1ccccc1OCC(N)=O,train,5,0,1,131262 +neg,NEG-C000098,C/C(=N\NC(=O)c1sc2ccccc2c1Cl)c1ccco1,train,5,0,1,82268 +neg,NEG-C000099,C/C(=N\NC1=NC(=O)C(CC(=O)O)S1)c1ccc(Cl)cc1,train,8,0,1,507082 +neg,NEG-C000102,C/C(=N\NS(=O)(=O)c1ccccc1)c1c(O)cc(C)oc1=O,train,8,0,1,61801 +neg,NEG-C000103,C/C(=N\Nc1nc(-c2ccc(F)cc2)cs1)c1nonc1C,train,16,0,1,57953 +neg,NEG-C000104,C/C(CC(=O)NCc1ccco1)=N\NC(=O)COc1ccc(C)cc1Br,train,3,0,1,215893 +neg,NEG-C000109,C/C(O)=C(\C#N)C(=O)Nc1ccc(-c2ccccc2)cc1,train,8,0,1,159577 +neg,NEG-C000111,C/C1=C/C2C(C/C=C(/CO)C(O)C3C(O)C(C)CC3(O)C1=O)C2(C)C,train,5,0,1,540860 +neg,NEG-C000112,C/C1=C\CCC(C)CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3OC1=O)[C@@H](O)[C@H](O)[C@H]2O,train,5,0,1,544161 +neg,NEG-C000114,C/C1=C\[C@H]2OC(=O)[C@@H](C)[C@@H]2CCC(C(=O)O)=CCC1,train,5,0,1,107413 +neg,NEG-C000115,C/C=C(/C)C(=O)OC1C(OC(C)=O)C23C(O)OC4(CCC5C6(C)CCC(OC7OC(C(=O)O)C(O)C(OC8OC(CO)C(O)C(O)C8OC8OC(C)C(O)C(O)C8OC8OCC(O)C(O)C8O)C7OC7OC(CO)C(O)C(O)C7O)C(C)(C)C6CCC5(C)C4(C)CC2OC(C)=O)C3CC1(C)C,train,4,0,1,428477 +neg,NEG-C000116,C/C=C(/C)C(=O)OC1CC(C)(C)CC2C3=CCC4C5(C)CCC(O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(C)(C)C5CCC4(C)C3(C)C(O)C(O)C12CO,train,2,0,1,426535 +neg,NEG-C000117,C/C=C(/C)C(=O)O[C@H]1C(C)=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]12O)[C@H]1[C@@H](C[C@H]3C)C1(C)C,train,17,0,1,381889 +neg,NEG-C000118,C/C=C(/C)C(=O)O[C@H]1C=C(C)C[C@H](OC(=O)c2ccc(O)cc2)C2[C@](O)(C(C)C)CC[C@@]21C,train,8,0,1,396083 +neg,NEG-C000122,C/C=C(/C)c1c(Cl)c(O)c(C)c2c1Oc1c(Cl)c(O)c(Cl)c(C)c1C(=O)O2,train,8,0,1,532566 +neg,NEG-C000125,C/C=C(/C)c1cc(O)c(C)c2c1Oc1cc(O)c(Cl)c(C)c1C(=O)O2,train,8,0,1,243064 +neg,NEG-C000129,C/C=C(\C)C(=O)OC1C=C(C)CC(OC(=O)c2ccc(O)cc2)C2C1(C)CCC2(O)C(C)C,train,8,0,1,396066 +neg,NEG-C000130,C/C=C(\C)C(=O)OC1[C@H](OC(C)=O)C2(CO)C(CC1(C)C)C1=CCC3C4(C)CCC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@](C)(CO)C4CCC3(C)[C@]1(C)C[C@H]2O,train,3,0,1,426119 +neg,NEG-C000132,C/C=C(\C)C(=O)O[C@H]1[C@H](O)[C@]2(COC(C)=O)[C@H](O)C[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@](C)(CO)C5CC[C@]43C)[C@@H]2CC1(C)C,train,8,0,1,426123 +neg,NEG-C000133,C/C=C(\C)C(=O)O[C@H]1[C@H](O)[C@]2(COC(C)=O)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2CC1(C)C,train,6,0,1,426139 +neg,NEG-C000136,C/C=C(\C)C1C=CC2CC(C)CC(C)C2C1/C(O)=C1/C(=O)NC(CC(C)(O)C(=O)O)C1=O,train,8,0,1,382257 +neg,NEG-C000138,C/C=C(\NC(=O)c1cccc(NC=O)c1O)C(=O)OC(C)C(OC(=O)C(C)CC)C(CC)C(=O)O,train,5,0,1,371334 +neg,NEG-C000139,C/C=C/C(O)C1OC(=O)CC1Nc1ccc(C(=O)O)cc1,train,5,0,1,97928 +neg,NEG-C000142,C/C=C/C1=CC2=C(CO1)C(=O)C(C)(O)C(OC(=O)c1c(C)cc(OC)cc1O)C2,train,5,0,1,338753 +neg,NEG-C000143,C/C=C/C1=CC2=C(CO1)C(=O)C(C)(OC(=O)c1c(C)cc(O)cc1OC)C(O)C2,train,5,0,1,338758 +neg,NEG-C000144,C/C=C/C1=CC2=C(CO1)C(=O)[C@](C)(O)[C@H](OC(=O)c1c(O)cc(OC)c(O)c1C)C2,train,5,0,1,338823 +neg,NEG-C000146,C/C=C/C1OC2=C(C(=O)OC2(C)O)C(O)C1O,train,5,0,1,16134 +neg,NEG-C000147,C/C=C/C=C(\C)C(=O)NC(CO)C(C)(O)CC,train,4,0,1,452909 +neg,NEG-C000149,C/C=C/C=C/C(O)=C1/C(=O)[C@]2(C)C(=O)[C@@](C)(O)[C@H]1[C@H]([C@@]1(C)OC(=O)C(C)=C1O)[C@H]2C(=O)CC/C=C/C,train,8,0,1,399995 +neg,NEG-C000150,C/C=C/C=C/C(O)=C1C(=O)[C@]2(C)C3C(C(=O)CC/C=C/C)=C(O)C4(C)C1[C@]1(C)O[C@@]4(O)[C@@]3(C)O[C@@]12O,train,5,0,1,399990 +neg,NEG-C000151,C/C=C/C=C/C(O)=C1\C(O)=C(C)C(=O)[C@@]2(C)OC(=O)[C@@](C)(NC(=O)/C=C/C(=O)O)[C@@H]12,train,5,0,1,316732 +neg,NEG-C000155,C/C=C/C=C/C=C/C(=O)OC1C=C(C=O)C(O)(C(=O)O)C2(C)CCCC(C)(C)C12,train,5,0,1,548073 +neg,NEG-C000157,C/C=C/C=C/C=C/C(=O)O[C@@H]1[C@@H](OC)C2=C(C(=O)N(C(CCC(=O)O)C(=O)O)C2)[C@@]2(C)CCCC(C)(C)[C@H]12,train,5,0,1,553603 +neg,NEG-C000160,C/C=C/C=C/[C@@H]1O[C@](O)([C@H](CC)C(=O)NC/C=C/C=C(\C)[C@@H](OC)[C@@H](C)C2OC(/C=C/C=C/C=C(\C)C(=O)c3c(O)[nH]ccc3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)C1(C)C,train,6,0,1,421751 +neg,NEG-C000161,C/C=C/CCC1Cc2cc(O)c(CCCC)c(O)c2C(=O)O1,train,6,0,1,232601 +neg,NEG-C000164,C/C=C/[C@@H]1C=C[C@@H]2C[C@H](C)CC[C@H]2[C@]1(C)/C(O)=C1\C(=O)[C@@H](CO)N(C)C1=O,train,8,0,1,346052 +neg,NEG-C000165,C/C=C/c1cc(O)c(C(=O)C(=O)CC)c(=O)o1,train,8,0,1,505467 +neg,NEG-C000167,C/C=C1/CC2C(=O)Nc3cc(O)c(OC)cc3C(=O)N2C1,train,5,0,1,93683 +neg,NEG-C000168,C/C=C1/CN2[C@H]3Cc4c([nH]c5ccccc45)[C@]2(O)C[C@@H]1[C@@]3(CO)C(=O)OC,train,5,0,1,317829 +neg,NEG-C000169,C/C=C1/[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC(=O)O,train,8,0,1,193913 +neg,NEG-C000170,C/C=C1/[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC(=O)OCCc1ccc(O)c(O)c1,train,13,0,1,381289 +neg,NEG-C000172,C/C=C1/[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC(=O)OC[C@H]1O[C@@H](OCCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,train,12,0,1,409630 +neg,NEG-C000173,C/C=C1\C(CC(=O)OC[C@H]2O[C@@H](OCCc3ccc(O)cc3)[C@H](OC(=O)CC3C(C(=O)OC)=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)/C3=C/C)[C@@H](O)[C@@H]2O)C(C(=O)OC)=CO[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,train,1,0,1,423559 +neg,NEG-C000174,C/C=C1\[C@H](OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)OC=C(C(=O)OC)[C@H]1CC(=O)OCCc1ccc(O)cc1,train,8,0,1,409656 +neg,NEG-C000175,C/C=C1\[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)O)[C@H]1CC(=O)OCCc1ccc(O)cc1,train,8,0,1,370566 +neg,NEG-C000176,C/C=C1\[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC(=O)O,train,5,0,1,193826 +neg,NEG-C000178,C/C=C1\[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)OCCc3ccc(O)c(c3)Oc3ccc(cc3)CCOC(=O)C[C@H]21,train,4,0,1,410714 +neg,NEG-C000179,C/C=C\NC(=O)C1NC(=O)C(CC(N)=O)NC(=O)C(NC(=O)C(=O)C(C)CC)Cc2ccc(O)c(c2)-c2cccc3c2NC(=O)C3(O)C1O,train,6,0,1,412695 +neg,NEG-C000180,C1=Nn2c(nnc2-c2ccncc2)SC(c2ccccc2)=C1,train,4,0,1,116710 +neg,NEG-C000182,C1Cc2[nH]nc(-c3nn[nH]n3)c2C1,train,5,0,1,433985 +neg,NEG-C000183,C=C(/C=C/C(CCC(=O)O)C(C)C)CCC(C)=O,train,5,0,1,114112 +neg,NEG-C000184,C=C(C(=O)O)C(CCCCC(C)O)C(=O)OC,train,5,0,1,32888 +neg,NEG-C000186,C=C(C(=O)O)C(CCCCCCOC(=O)C(=O)O)C(=O)O,train,5,0,1,508315 +neg,NEG-C000187,C=C(C(=O)O)C1CC(OC(=O)CC(C)CC)C2(C)CCCC(=C)C2C1,train,5,0,1,326950 +neg,NEG-C000188,C=C(C(=O)O)C1CC2=C(C)CCCC2(C)C[C@@H]1O,train,4,0,1,111656 +neg,NEG-C000189,C=C(C(=O)O)C1CCC(C)C2CCC(=O)OC2(C)C1,train,5,0,1,111710 +neg,NEG-C000191,C=C(C(=O)O)[C@@H]1CC=C(CCC(C)=O)[C@@H](C)CC1,train,5,0,1,111651 +neg,NEG-C000195,C=C(C(=O)O)[C@H]1C[C@]2(C)[C@@H](O)CC[C@]23O[C@H]1C[C@@H]3C,train,8,0,1,111757 +neg,NEG-C000196,C=C(C(=O)OC)[C@]12O[C@@](C)(CC[C@@]3(O)/C(=C\C)C(=O)O[C@]3(C)C[C@@H]1OC(=O)C(CO)CN1CCCC1C(=O)O)CC2=O,train,5,0,1,553573 +neg,NEG-C000197,C=C(C)C(=O)Nc1cccc(-c2ncnc3[nH]cc(C(=O)OCC)c23)c1,train,4,0,1,247242 +neg,NEG-C000198,C=C(C)C(=O)O[C@H]1C[C@@](C)(O)C(=O)CC(O)/C(C)=C/[C@H]2OC(=O)C(=C)[C@H]12,train,5,0,1,266389 +neg,NEG-C000199,C=C(C)C(CC=C(C)C)Cc1c(O)cc(O)c2c1OC(c1ccc(O)cc1OC)CC2=O,train,8,0,1,387609 +neg,NEG-C000200,C=C(C)C(O)CCC(C)(O)C1(O)CCC2(C)C1C(OC(C)=O)CC1C3(C)CCC(OC(=O)CC(=O)O)C(C)(C)C3CCC12C,train,5,0,1,415592 +neg,NEG-C000201,C=C(C)C(O)CCC(C)(O)C1CCC2(C)C1C(OC1OC(COC(C)=O)C(O)C1O)CC1C(C)(CCC(=O)O)C(C(=C)C)CCC12C,train,6,0,1,555690 +neg,NEG-C000202,C=C(C)C(O)Cc1c(O)cc(O)c2c(=O)c(CC=C(C)C)c(-c3ccc(O)cc3O)oc12,train,5,0,1,377927 +neg,NEG-C000204,C=C(C)C1CCC2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@H]3O)CCC3(C(=O)O)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C12,train,8,0,1,423793 +neg,NEG-C000206,C=C(C)C1Cc2c(ccc3c2OCC(c2ccc(O)cc2O)C3)O1,train,8,0,1,283890 +neg,NEG-C000207,C=C(C)COCCNC(=O)CCc1c[nH]c2ccccc12,train,1,0,1,186489 +neg,NEG-C000211,C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C(=O)O)[C@H](CCC4[C@@]5(C)CCC(=O)C(C)(C)C5CC[C@]43C)C12,train,5,0,1,407182 +neg,NEG-C000212,C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(CCC4[C@]5(C)C(CC[C@]43C)C(C)(C)[C@@H](O)[C@@H]5C(=O)O)C12,train,5,0,1,498247 +neg,NEG-C000213,C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CCC4[C@@]5(C)CCC(=O)C(C)(C)C5C(O)C[C@]43C)C12,train,3,0,1,407353 +neg,NEG-C000214,C=C(C)[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)[C@H](C[C@@H](O)[C@@H]4[C@@]5(C)[C@@H](CC(=O)O)OC(C)(C)[C@@H]5CC[C@]43C)[C@@H]12,train,8,0,1,423937 +neg,NEG-C000215,C=C(C)[C@@H]1Cc2c(ccc3c2O[C@H]2COc4cc(OC)c(OC)cc4[C@@]2(O)C3=O)O1,train,5,0,1,351720 +neg,NEG-C000216,C=C(C)[C@H](C)c1cc(/C=C/C(=O)c2ccc(O)cc2)c(OC)cc1O,train,8,0,1,487167 +neg,NEG-C000218,C=C(C)[C@H](CC=C(C)C)Cc1c(O)cc(OC)c2c1O[C@H](c1ccc(O)cc1O)CC2=O,train,8,0,1,387567 +neg,NEG-C000220,C=C(C)[C@H](CC=C(C)C)Cc1c(O)cc(OC)c2c1O[C@H](c1ccc(O)cc1OC)CC2=O,train,5,0,1,394971 +neg,NEG-C000222,C=C(C)[C@H]1Cc2c(ccc3c2O[C@@H]2C(O)Oc4cc(OC)c(OC)cc4[C@@H]2C3=O)O1,train,5,0,1,351715 +neg,NEG-C000223,C=C(C)[C@H]1O[C@H]2CC[C@@]3(C)[C@@](O)(CC[C@H]4[C@@H]5OC(C)(C)[C@H]6C[C@@H]7C(=C)Cc8c(Cl)cc9[nH]c(c5c9c8[C@@]76O)[C@@]43C)[C@]23O[C@@H]3[C@H]1O,train,3,0,1,417250 +neg,NEG-C000224,C=C(CC(=O)O)C(=O)O,train,3,0,1,427661 +neg,NEG-C000225,C=C(CC(=O)OCCCCCCCC)C(=O)O,train,5,0,1,53259 +neg,NEG-C000226,C=C(CC)C(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl,train,5,0,1,507010 +neg,NEG-C000228,C=C(CC[C@@H](C(=O)O)[C@H]1[C@H](O)C[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]1CC3)C(C)C,train,6,0,1,498860 +neg,NEG-C000230,C=C(CC[C@@H](C(=O)O)[C@H]1[C@H](O)C[C@@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]12C)C(C)C,train,2,0,1,409935 +neg,NEG-C000232,C=C(CC[C@@H](C)[C@H]1CCC2(C)C3=C(C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](OC(=O)CC(=O)O)C(C)(C)C1CC3)[C@@H](C)C(=O)O,train,6,0,1,555187 +neg,NEG-C000233,C=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)[C@@H](C)[C@@H]1CC3)C(C)C(=O)O,train,5,0,1,404270 +neg,NEG-C000235,C=C(COC(=O)C(O)C(O)CO)C12OC1C1(C)C(=CC2=O)C(O)C(O)CC1C,train,5,0,1,480902 +neg,NEG-C000237,C=C(Oc1cccc(C(=O)O)c1)C(=O)O,train,5,0,1,8725 +neg,NEG-C000238,C=C1C(=O)C23C(O)C1CCC2C12COC3(O)C(O)C1C(C)(C)CCC2OC(C)=O,train,5,0,1,345620 +neg,NEG-C000239,C=C1C(=O)CC2OC2(C)CC2OC(=O)C(=C)C2C(O)C1OC(=O)/C(C)=C\C,train,5,0,1,294080 +neg,NEG-C000240,C=C1C(=O)OC(CCCCCCCC)C1C(=O)O,train,4,0,1,511548 +neg,NEG-C000241,C=C1C(=O)OC2/C=C(\C)CC/C=C(\C(=O)O)CC/C=C(\C)CCC12,train,5,0,1,297281 +neg,NEG-C000249,C=C1C(=O)O[C@@H]2[C@H]1CC(=O)[C@H](C)[C@@](O)(C(=O)/C=C/C)[C@H]2OC(=O)C(C)CC,train,5,0,1,297461 +neg,NEG-C000250,C=C1C(=O)O[C@@H]2[C@H]1CCC(C)=C(CCC(=O)O)[C@@]2(C)O,train,5,0,1,459805 +neg,NEG-C000251,C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@]1(CCC(=O)O1)C2(C)O,train,10,0,1,459787 +neg,NEG-C000252,C=C1C(=O)O[C@@H]2[C@H]1[C@H](O)C[C@]1(C)[C@@H](O)CC=C(C)[C@@H]21,train,4,0,1,107431 +neg,NEG-C000254,C=C1C(=O)[C@@]23C(=O)O[C@H]4CCC(C)(C)[C@H]5[C@H](O)OC[C@@]45[C@@H]2CC[C@@H]1[C@H]3O,train,1,0,1,297398 +neg,NEG-C000256,C=C1C(O)C(OC(=O)c2ccccc2)C2C(C)(C(=O)O)CCCC2(C)C1CC/C(C)=C\CO,train,5,0,1,396074 +neg,NEG-C000259,C=C1C(O)CC2C(C(=O)O)=COC(O[C@@H]3O[C@H](COC(=O)/C=C/c4ccc(O)cc4)[C@@H](O)[C@H](O)[C@H]3O)C12,train,8,0,1,379226 +neg,NEG-C000261,C=C1C(O)C[C@@H]2C(C(=O)O)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(=O)c3ccc(O)cc3)[C@H]12,train,8,0,1,356502 +neg,NEG-C000262,C=C1C(OC(C)=O)C(OC(=O)c2ccccc2)C(OC(C)=O)C(C)(C)C2OC(O)(C(C)C2=O)C2(OC(C)=O)CC(C)C(OC(C)=O)C2C1OC(C)=O,train,5,0,1,417316 +neg,NEG-C000263,C=C1C(OC2OC(CO)C(O)C(O)C2O)CC2C(C)(C)C(O)CCC2(C)C1CC/C(C)=C\COC(=O)CC(=O)O,train,5,0,1,497914 +neg,NEG-C000264,C=C1C2(C)CC3C(C)(O)C4=CC(=O)OC(C)(C)C4=CCC3(C)C13C(=O)OC(C)C3(O)C2=O,train,5,0,1,380481 +neg,NEG-C000265,C=C1CC(=O)C2OC2(C)CC2OC(=O)C(=C)C2C(O)C1OC(=O)/C(C)=C\C,train,4,0,1,294090 +neg,NEG-C000268,C=C1CC23CC1CCC2C12OC(=O)C(C)(C(O)C(O)C1O)C2C3C(=O)O,train,5,0,1,266375 +neg,NEG-C000269,C=C1CC23CC1CCC2C12OC(=O)C(C)(C(O)CC1O)C2C3C(=O)O,train,12,0,1,266308 +neg,NEG-C000271,C=C1CC2C(C)(CCC(=O)O)C(C(C)(C)O)CCC2(C)C2C(=O)OC(C)(C(=O)OC)C(=O)C12C,train,5,0,1,389645 +neg,NEG-C000273,C=C1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(COC7OCC(O)C(OC8OCC(O)C(O)C8O)C7O)C(OC7OCC(O)C(O)C7O)C(O)C6O)C(C)(C)C5CCC43C)C2C1C,train,4,0,1,425253 +neg,NEG-C000274,C=C1CCC2C(C)(C(=O)O)CC(O)CC2(C)C1CC/C(C)=C/C(=O)O,train,3,0,1,540800 +neg,NEG-C000275,C=C1CCC2C(C)(C(=O)O)CCCC2(C)C1CCC(C)CC(=O)O,train,6,0,1,302001 +neg,NEG-C000276,C=C1CCC2C(C)(C)C(O)CCC2(C)C1CCC(C)CCOC(=O)CCC(=O)O,train,5,0,1,373038 +neg,NEG-C000278,C=C1CCC2C(C)(C)CC(O)CC2(C)C1CCC(C)CCOC(=O)CCC(=O)O,train,5,0,1,373043 +neg,NEG-C000279,C=C1CCC2C(C)(C)CCC[C@]2(C)[C@H]1C/C=C(\CO)C(=O)C(=O)O,train,4,0,1,301393 +neg,NEG-C000280,C=C1CCC2C(C)(COC(C)=O)CCCC2(C)C1CCC(C)CC(=O)O,train,5,0,1,347192 +neg,NEG-C000281,C=C1CCC[C@]2(C)CC[C@@H](C(=C)C(=O)O)[C@H](O)[C@@H]12,train,8,0,1,111617 +neg,NEG-C000282,C=C1CCC[C@]2(C)CC[C@@](O)(C(=C)C(=O)O)C[C@@H]12,train,8,0,1,111643 +neg,NEG-C000284,C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1/C=C/C1=CCOC1=O,train,5,0,1,299740 +neg,NEG-C000286,C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1CC(O)C1=CCOC1=O,train,5,0,1,540814 +neg,NEG-C000289,C=C1CC[C@H]2[C@@](C)(CCC(O)[C@@]2(C)CO)[C@@H]1/C=C/C(=C\C(=O)O)C(=O)O,train,8,0,1,299843 +neg,NEG-C000290,C=C1CC[C@H]2[C@@](C)(CCC(O)[C@@]2(C)CO)[C@@H]1C/C=C(/C(=O)O)C(O)CO,train,8,0,1,302054 +neg,NEG-C000291,C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]2CC[C@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3,train,6,0,1,411885 +neg,NEG-C000294,C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]2CC[C@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C3,train,4,0,1,422317 +neg,NEG-C000296,C=C1C[C@]23C[C@H]1CC[C@H]2C1=C[C@H]2OC(=O)[C@@](C)([C@H]1[C@@H]3C(=O)O)[C@H]2O,train,5,0,1,260918 +neg,NEG-C000297,C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12C=C[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,train,5,0,1,260928 +neg,NEG-C000298,C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,train,5,0,1,266266 +neg,NEG-C000300,C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CC[C@H](O)[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O,train,5,0,1,484890 +neg,NEG-C000301,C=C1C[C@]23C[C@H]1[C@@H](O)C[C@H]2[C@@]12C=C[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,train,5,0,1,261003 +neg,NEG-C000302,C=C1NC(=O)C(C(C)O)NC(=O)C(C(C)C)NC(=O)C(C)C(O)C(C)C(CCCCCCCCC)OC1=O,train,5,0,1,401464 +neg,NEG-C000303,C=C1O[C@@](CO)(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,train,5,0,1,14553 +neg,NEG-C000305,C=C1[C@@H](O)[C@]2(O)OC[C@]34[C@H]2[C@@]2(C)[C@H](O)C(=O)C=C(C)[C@@H]2C[C@H]3OC(=O)C[C@@H]14,train,5,0,1,294075 +neg,NEG-C000306,C=C1[C@@H](O)[C@]2(O)OC[C@]34[C@H]2[C@@]2(C)[C@H](O)C(=O)C=C(C)[C@@H]2C[C@H]3OC(=O)[C@H](O)[C@@]14O,train,5,0,1,294198 +neg,NEG-C000307,C=C1[C@@H](O)[C@]2(O)OC[C@]34[C@H]2[C@@]2(C)[C@H](O)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C=C(C)[C@@H]2C[C@H]3OC(=O)[C@H](O)[C@@]14O,train,8,0,1,551757 +neg,NEG-C000308,C=C1[C@@H]2CC[C@H]3[C@]4(C)C[C@H](O[C@@H]5O[C@H](CO)[C@@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]5OC(=O)CC(C)C)CC(C(=O)O)(C(=O)O)[C@H]4CC[C@]3(C2)[C@H]1O,train,5,0,1,409891 +neg,NEG-C000309,C=C1[C@H](CO)[C@@H](O)C[C@@H]1n1cnc2c(=O)nc(N)[nH]c21,train,10,0,1,450222 +neg,NEG-C000311,C=C1[C@H]2CCC3[C@]4(C)CCC[C@@](C)(C(=O)O)C4CC[C@]3(C2)[C@H]1OC(C)=O,train,5,0,1,346324 +neg,NEG-C000312,C=C1[C@H]2CC[C@H](C(=O)O)[C@@]23CC[C@H](C3)C1(C)C,train,2,0,1,111595 +neg,NEG-C000313,C=C1[C@H]2[C@H](O[C@@H]3O[C@H](COC(=O)/C=C/c4cc(OC)c(O)c(OC)c4)[C@@H](O)[C@H](O)[C@H]3O)OC=C(C(=O)O)[C@H]2C[C@@H]1O,train,5,0,1,394744 +neg,NEG-C000315,C=C1c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12,train,13,0,1,334390 +neg,NEG-C000316,C=CC(=O)N(C)CCOc1c(N)ncnc1-c1cc(F)cc(NC(=O)c2ccc(C3CC3)cc2F)c1C,train,8,0,1,391912 +neg,NEG-C000317,C=CC(=O)N1CCC(Oc2cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc2OC)CC1,train,8,0,1,349548 +neg,NEG-C000319,C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c(C(N)=O)c2N)C1,train,5,0,1,366615 +neg,NEG-C000323,C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1,train,11,0,1,553711 +neg,NEG-C000324,C=CC(=O)Nc1cc(-n2c(=O)ccc3cnc4ccc(-c5ccc(NS(C)(=O)=O)cc5)cc4c32)ccc1C,train,8,0,1,401715 +neg,NEG-C000325,C=CC(=O)Nc1cc(C)ccc1Nc1nc(Nc2cc(OC)ncc2C)ncc1C(F)(F)F,train,8,0,1,332597 +neg,NEG-C000326,C=CC(=O)Nc1cc(NC(=O)c2cnn(-c3ccccc3F)c2)ccc1F,train,5,0,1,239243 +neg,NEG-C000327,C=CC(=O)Nc1cc(Nc2ncc(C(=O)Nc3cc(NC(=O)c4cc(OC)c(OC)c(OC)c4)ccc3C)c(NC)n2)ccc1C,train,8,0,1,412556 +neg,NEG-C000328,C=CC(=O)Nc1cc(Nc2nccc(-c3c[nH]c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C,train,4,0,1,394346 +neg,NEG-C000329,C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1C#CC(C)(C)N1CCN(C)CC1,train,10,0,1,392164 +neg,NEG-C000332,C=CC(=O)Nc1ccc(C(=O)Nc2n[nH]c3c2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)C3(C)C)cc1,train,6,0,1,399658 +neg,NEG-C000333,C=CC(=O)Nc1ccc(CN(C(=O)Nc2c(Cl)c(OC)cc(OC)c2Cl)c2cc(Nc3ccc(N4CCN(C)CC4)cc3)ncn2)cc1,train,4,0,1,413807 +neg,NEG-C000335,C=CC(=O)Nc1ccc2[nH]c(=O)n(C3CCN(Cc4ccc(-c5nc6cc[nH]c(=O)c6cc5-c5ccccc5)cc4)CC3)c2c1,train,4,0,1,555413 +neg,NEG-C000337,C=CC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1,train,8,0,1,157125 +neg,NEG-C000339,C=CC(=O)Nc1cccc(-n2c(=O)cc(C)c3cnc(Nc4ccc(OCCN(C)C)cc4OC)nc32)c1,train,8,0,1,398859 +neg,NEG-C000340,C=CC(=O)Nc1cccc(C)c1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1,train,4,0,1,383564 +neg,NEG-C000341,C=CC(=O)Nc1cccc(CNc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc2Cl)c1,train,2,0,1,387107 +neg,NEG-C000342,C=CC(=O)Nc1cccc(Nc2cc(N3CCCC[C@H]3CCO)nc3c(CC)cnn23)c1,train,4,0,1,370409 +neg,NEG-C000343,C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3OC)ncc2C(F)(F)F)c1,train,6,0,1,392199 +neg,NEG-C000344,C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(NC4CN(CCF)C4)cc3OC)ncc2C(F)(F)F)c1,train,5,0,1,385680 +neg,NEG-C000345,C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCOC)cc3)ncc2F)c1,train,8,0,1,333834 +neg,NEG-C000347,C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)c(F)c3)nc3[nH]ccc23)c1,train,8,0,1,385013 +neg,NEG-C000348,C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3ccsc23)c1,train,8,0,1,385536 +neg,NEG-C000350,C=CC(C)(C)C1(CC2NC(=O)C3CCCN3C2=O)C(=O)Nc2cc3c(cc21)C=CC(C)(C)O3,train,5,0,1,387905 +neg,NEG-C000352,C=CC(C)(C)C12CC3C(=O)NC(Cc4cnc[nH]4)C(=O)N3C1Nc1ccccc12,train,8,0,1,339992 +neg,NEG-C000353,C=CC(C)(C)O[C@@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,train,5,0,1,465340 +neg,NEG-C000357,C=CC(C)(C)c1cc(/C=C/C(=O)c2ccc(O)cc2)c(OC)cc1O,train,8,0,1,487151 +neg,NEG-C000359,C=CC(C)(C)c1cc(C2COc3cc(O)c(CC=C(C)C)c(O)c3C2=O)c(OC)cc1O,train,5,0,1,387580 +neg,NEG-C000360,C=CC(C)(C)c1cc(C2COc3cc4c(c(O)c3C2=O)C=CC(C)(C)O4)c(OC)cc1O,train,4,0,1,386633 +neg,NEG-C000361,C=CC(C)(CC)C(=O)N1CCC(c2nc(C(=O)OCC)n[nH]2)CC1,train,8,0,1,195897 +neg,NEG-C000362,C=CC(C)(CC/C=C(\C)C(=O)OC)OC1OC(COC(=O)CC(C)(O)CC(=O)O)C(O)C(O)C1O,train,8,0,1,493391 +neg,NEG-C000363,C=CC(C)(CC/C=C(\C)C(=O)OC)OC1OC(COC(=O)CC(C)(O)CC(=O)O)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O,train,8,0,1,404578 +neg,NEG-C000364,C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(O)/C=C(\C)C(=O)O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,train,6,0,1,412046 +neg,NEG-C000365,C=CC(C)(CC1CC(C)C(=O)O1)c1c(O)c2c(C)cccc2oc1=O,train,5,0,1,288334 +neg,NEG-C000367,C=CC(C)(O)CC/C=C(\C)C(=O)O[C@@H]1[C@@H](O)[C@H](OC(C)(C=C)CC/C=C(\C)C(=O)O)O[C@H](CO)[C@H]1OC(=O)/C(C)=C/CCC(C)(O)C=C,train,8,0,1,416271 +neg,NEG-C000368,C=CC(C)(O)CC/C=C(\C)C(=O)O[C@@H]1[C@@H](O)[C@H](OC(C)(C=C)CC/C=C(\C)C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@H]1OC(=O)/C(C)=C/CCC(C)(O)C=C,train,4,0,1,499687 +neg,NEG-C000370,C=CC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,train,5,0,1,5800 +neg,NEG-C000371,C=CC/C=C\C/C=C\CCCCCCCc1cc(O)cc(O)c1,train,4,0,1,326146 +neg,NEG-C000372,C=CC/C=C\C/C=C\CCCCCCCc1cccc(O)c1C(=O)O,train,8,0,1,546418 +neg,NEG-C000374,C=CC1(C)C=C2C(=O)OC(=O)C3=C(CCCC3(C)C)C2(O)CC1,train,5,0,1,266214 +neg,NEG-C000375,C=CC1(C)CC(=O)C(C(CO)COC(C)=O)C12C(=O)Oc1cccc(C)c1C2=O,train,5,0,1,338763 +neg,NEG-C000376,C=CC1(C)CC(O)C2(CCC3C(C)(C(=O)O)CCCC3(C)C2=O)C1,train,5,0,1,301383 +neg,NEG-C000377,C=CC1(C)CC(OC(=O)/C(C)=C\COC(C)=O)C(C(=C)C(=O)O)C(O)C1C(=C)CO,train,7,0,1,345643 +neg,NEG-C000378,C=CC1(C)CC(OC(=O)C(=C)C(O)CO)C(C(=C)C(=O)O)C(O)C1C(=C)CO,train,5,0,1,299866 +neg,NEG-C000380,C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\O)c3csc(N)n3)[C@H]2SC1,train,10,0,1,59803 +neg,NEG-C000382,C=CC1=C(C)C2=NC1=CC1=NC(=CC3=C(C)C(=C(O)O)C(=N3)C(CC(=O)N[C@@H](CC(=O)O)C(=O)O)=C3NC(=C2)[C@@H](C)[C@@H]3CCC(=O)O)C(CC)=C1C,train,13,0,1,417785 +neg,NEG-C000384,C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)O)C1CCOC(=O)c1cc(O)c(O)c(O)c1,train,5,0,1,493082 +neg,NEG-C000385,C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OC)C1CC(=O)OCC1C(C)C(O)CC1C(CO)COC(=O)CC1C(C(=O)O)=COC(OC2OC(CO)C(O)C(O)C2O)/C1=C\C,train,6,0,1,421767 +neg,NEG-C000386,C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C2C(=O)N3C(C(=O)O)Cc4c([nH]c5ccccc45)C3CC21,train,8,0,1,393146 +neg,NEG-C000388,C=CC1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)C1Cc1nccc2c1[nH]c1ccccc12,train,3,0,1,393221 +neg,NEG-C000389,C=CCC(C)(NC(=O)c1cc2occ(C(=O)O)c2[nH]1)C(F)F,train,5,0,1,60691 +neg,NEG-C000390,C=CCC(C)NC(=O)C1CCN(S(=O)(=O)c2ccc(C(=O)O)cc2)CC1,train,8,0,1,231444 +neg,NEG-C000391,C=CCC(C)NS(=O)(=O)c1cc(C(=O)O)cc(C)c1C,train,8,0,1,74755 +neg,NEG-C000392,C=CCC(F)(F)C(=O)N1CCN(c2cc(-c3cccnc3)[nH]n2)CC1,train,5,0,1,174339 +neg,NEG-C000393,C=CCC(NS(=O)(=O)c1ccccc1CC)C(=O)O,train,8,0,1,47974 +neg,NEG-C000394,C=CCC1(C(=O)O)CCN(C(=O)OC(C)(C)C)CC1,train,6,0,1,78973 +neg,NEG-C000396,C=CCCCCCCCCC(C(=O)O)C(O)CC(=O)O,train,5,0,1,115008 +neg,NEG-C000397,C=CCCCCCCCCC(CCC(=O)O)C(=O)O,train,5,0,1,114993 +neg,NEG-C000398,C=CCN(C(=O)c1csc(-c2cnc[nH]2)n1)C1CC1,train,8,0,1,42474 +neg,NEG-C000399,C=CCN(C)S(=O)(=O)c1cccc(C(=O)O)c1,train,5,0,1,15170 +neg,NEG-C000400,C=CCN(C)c1ccc(S(N)(=O)=O)cc1C(=O)O,train,5,0,1,15912 +neg,NEG-C000401,C=CCN(CC(=O)O)S(=O)(=O)c1ccc(OC)c(Cl)c1,train,8,0,1,26381 +neg,NEG-C000402,C=CCN(CC(=O)O)S(=O)(=O)c1ccc2c(c1)CCCN2C(C)=O,train,8,0,1,143123 +neg,NEG-C000403,C=CCN(CC(=O)O)S(=O)(=O)c1cncc(OC)c1,train,8,0,1,15937 +neg,NEG-C000404,C=CCN(CC=C)S(=O)(=O)N1CCC(C(=O)O)CC1,train,8,0,1,32524 +neg,NEG-C000406,C=CCN1C(=O)c2ccc(C(=O)O)cc2C1=O,train,8,0,1,506597 +neg,NEG-C000407,C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3F)C(=O)N(Cc3cccc(N4CC(N5CCN(CC)CC5)C4)n3)C[C@@H]2N1C(=O)NCc1ccccc1,train,3,0,1,418878 +neg,NEG-C000408,C=CCN1CC(=O)N2[C@@H](Cc3ccc(OP(=O)(O)O)cc3)C(=O)N(Cc3cccc4cn(C)nc34)C[C@@H]2N1C(=O)NCc1ccccc1,train,8,0,1,412595 +neg,NEG-C000409,C=CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)cc(OC)c1OC,train,5,0,1,526568 +neg,NEG-C000411,C=CCN1CCCC1CNC(=O)c1cc2n[nH]nc2cc1OC,train,5,0,1,146485 +neg,NEG-C000413,C=CCNC(=O)N1CCN(S(=O)(=O)c2c[nH]c3ncccc23)CC1,train,8,0,1,104110 +neg,NEG-C000414,C=CCNC1=C2C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)/C=C\C=C(/C)C(=O)NC(=CC1=O)C2=O,train,5,0,1,409751 +neg,NEG-C000416,C=CCNc1n[nH]c(-c2cccc(S(=O)(=O)N3CCCC3)c2)n1,train,8,0,1,514245 +neg,NEG-C000418,C=CCOCC(O)Cn1c(NCC(C)O)nc2c1c(=O)[nH]c(=O)n2C,train,5,0,1,460314 +neg,NEG-C000419,C=CCSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O,train,5,0,1,448471 +neg,NEG-C000420,C=CC[C@@H](NS(=O)(=O)N1CCOC(C)C1)C(=O)O,train,5,0,1,5853 +neg,NEG-C000422,C=CC[C@@]1(C(=O)O)CCCN1C(=O)OC(C)(C)C,train,8,0,1,52583 +neg,NEG-C000423,C=CC[S+]([O-])C[C@H](N)C(=O)O,train,5,0,1,428711 +neg,NEG-C000424,C=CCc1cc(C(=O)NCCCC(=O)NC)cc(OC)c1OC,train,5,0,1,192852 +neg,NEG-C000425,C=CCc1cc(OC)c(O)c(C(=O)NCCO)c1,train,13,0,1,47854 +neg,NEG-C000426,C=CCc1ccc(O)c(-c2cc(CC=C)ccc2O)c1,train,13,0,1,212104 +neg,NEG-C000427,C=CCc1ccc(O)c(-c2ccc(O)c(CC=C)c2)c1,train,5,0,1,212109 +neg,NEG-C000429,C=CCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1,train,5,0,1,326055 +neg,NEG-C000430,C=CCc1ccc(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c(O)c1,train,5,0,1,326045 +neg,NEG-C000431,C=CCc1cccc(/C=N/NC(=O)CN2CCN(Cc3ccccc3)CC2)c1O,train,5,0,1,357853 +neg,NEG-C000434,C=CCn1c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2[nH]c(N)nc(=O)c21,train,8,0,1,47564 +neg,NEG-C000435,C=CCn1c(CSc2ccccc2[N+](=O)[O-])n[nH]c1=S,train,4,0,1,24606 +neg,NEG-C000436,C=CS(=O)(=O)Nc1ccccc1-c1ccc(C(=O)N2CCC(O)(Cn3cnc4c(cnn4C)c3=O)CC2)cc1,train,8,0,1,496885 +neg,NEG-C000437,C=CS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)cc1,train,13,0,1,290685 +neg,NEG-C000438,C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2ncc(OC)c3ccc(Cl)cc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1,train,8,0,1,415285 +neg,NEG-C000440,C=C[C@@H]1OCC[C@H]1NC(=O)Nc1nc2ccc3scnc3c2s1,train,8,0,1,88403 +neg,NEG-C000443,C=C[C@H](/C=C\c1ccc(O)cc1)c1ccc(O)cc1,train,5,0,1,165767 +neg,NEG-C000445,C=C[C@H]1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)C3CC21,train,5,0,1,495933 +neg,NEG-C000448,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CCOC(=O)c1cc(O)c(O)c(O)c1,train,7,0,1,370674 +neg,NEG-C000449,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1C[C@@H]1N[C@H](C(=O)O)Cc2c1[nH]c1ccccc21,train,5,0,1,399736 +neg,NEG-C000450,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1C[C@@H]1c2cc(O)c(O)cc2CCN1C(C)=O,train,8,0,1,395676 +neg,NEG-C000451,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]21,train,5,0,1,495970 +neg,NEG-C000452,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3Cc4c([nH]c5ccccc5c4=O)[C@@H]3C[C@H]21,train,8,0,1,386286 +neg,NEG-C000453,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)OC(O)C[C@H]21,train,8,0,1,149905 +neg,NEG-C000454,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)c2c(O)cc(O)cc2-c2cccc(O)c2)OC=C2C(=O)OCC[C@H]21,train,8,0,1,553409 +neg,NEG-C000456,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](OC(=O)/C=C/c3ccc(O)c(OC)c3)[C@H]2O)OC=C2C(=O)OCC[C@]21O,train,5,0,1,387405 +neg,NEG-C000457,C=C[C@]1(C)C[C@@H](OC(=O)CSC(C)(C)CNC(=O)[C@H](N)C(C)C)C2(C)[C@H](C)CCC3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O,train,5,0,1,410006 +neg,NEG-C000458,C=Cc1c(C)c2cc3nc(c(CC(=O)O)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4C(=O)O)[C@@H](CCC(=O)O)[C@@H]3C,train,8,0,1,554992 +neg,NEG-C000459,C=Cc1cc(C(=O)Nc2ccc(C(=N)N)cc2)c(-c2ccc(C(=O)NCC3CC3)nc2C(=O)O)cc1OC,train,8,0,1,398263 +neg,NEG-C000461,CC#C/C(=N\OC[C@H]1COCCN1)c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1,train,5,0,1,405472 +neg,NEG-C000462,CC#CC(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1,train,10,0,1,374690 +neg,NEG-C000463,CC#CC(=O)N[C@H]1CCCN(c2c(F)cc(C(N)=O)c3[nH]c(C)c(C)c23)C1,train,5,0,1,289101 +neg,NEG-C000464,CC#CC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1,train,5,0,1,198594 +neg,NEG-C000465,CC#CC(CC(=O)O)c1ccc(OCc2cccc(-c3ccc(C(F)(F)F)cc3)c2)cc1,train,5,0,1,383422 +neg,NEG-C000466,CC#CCC(C)C(O)/C=C/C1C(O)CC2Oc3c(CCCC(=O)O)cccc3C21,train,5,0,1,370748 +neg,NEG-C000467,CC#CCC(C)[C@H](O)/C=C/[C@@H]1[C@H]2C/C(=C/CCCC(=O)O)C[C@H]2C[C@H]1O,train,16,0,1,346284 +neg,NEG-C000469,CC#CCCCC(=O)Nc1c(C(N)=O)n[nH]c1C(C)C,train,8,0,1,75679 +neg,NEG-C000470,CC(/C=C(/CC(C)C(=O)O)C(=O)O)=C\C(C)CC(CO)CC(C)CC(C)C(C)O,train,5,0,1,361292 +neg,NEG-C000471,CC(/C=C/C1(C)C(C)C=CC(=O)C1C)=C\Cc1c(O)c(Cl)c(C)c(C=O)c1O,train,5,0,1,356624 +neg,NEG-C000472,CC(/C=C/C=C(\C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1OC(=O)/C=C/c1ccc(O)c(O)c1,train,4,0,1,556617 +neg,NEG-C000474,CC(/C=C1\SC(=S)N(CC(=O)O)C1=O)=C\c1ccccc1,train,5,0,1,86465 +neg,NEG-C000476,CC(=C/C(=O)O)/C=C/[C@]1(O)[C@@]2(C)CO[C@]1(C)C[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C2,train,5,0,1,326860 +neg,NEG-C000477,CC(=CC(=O)CC(C)C(=O)O)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O,train,7,0,1,406875 +neg,NEG-C000478,CC(=CC(=O)CC(C)C(=O)O)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3O,train,8,0,1,407059 +neg,NEG-C000479,CC(=C\C(=O)O)/C=C(\C)CC(C)C(=O)O,train,4,0,1,17759 +neg,NEG-C000480,CC(=C\C(=O)O)/C=C(\C)CC(C)CCCCC(O)C(CO)C(=O)O,train,5,0,1,237929 +neg,NEG-C000481,CC(=C\C(=O)O)/C=C(\C)CC(C)CCCCC(O)C(CO)C(=O)OC(CCCCC(C)C/C(C)=C/C(C)=C/C(=O)O)C(CO)C(=O)O,train,7,0,1,416553 +neg,NEG-C000482,CC(=C\C(=O)O)/C=C(\C)CC(C)CCCCC(OC(=O)C(CO)C(CCCCC(C)C/C(C)=C/C(C)=C/C(=O)O)OC(=O)/C=C(C)/C=C(\C)CC(C)CCCCC(O)C(CO)C(=O)O)C(CO)C(=O)O,train,5,0,1,425864 +neg,NEG-C000483,CC(=NC1CC1)c1c(C)[nH]n(-c2nc3ccccc3s2)c1=O,train,5,0,1,128614 +neg,NEG-C000484,CC(=NCc1cccc(Cl)c1)c1c(O)sc(=O)[nH]c1=O,train,5,0,1,36557 +neg,NEG-C000486,CC(=NNC(=O)CCC(=O)Nc1ccc(C)c(C)c1)c1ccco1,train,8,0,1,221180 +neg,NEG-C000488,CC(=O)/C=C(O)/C=C/c1ccc(O)c(O)c1,train,8,0,1,24743 +neg,NEG-C000489,CC(=O)/C=C(O)/C=C/c1ccc(O)cc1,train,8,0,1,449431 +neg,NEG-C000490,CC(=O)/C=C/c1c[nH]c2ccccc12,train,5,0,1,22952 +neg,NEG-C000494,CC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N[C@@H]1c1ccc(C#N)nc1,train,5,0,1,274525 +neg,NEG-C000495,CC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N[C@H]1c1ccc(C#N)nc1,train,5,0,1,274530 +neg,NEG-C000496,CC(=O)C1=C(C)NC(C)CC1=O,train,8,0,1,442016 +neg,NEG-C000497,CC(=O)C1=C(O)C(=O)N(C(C)c2ccccc2)C1c1ccccc1,train,8,0,1,280839 +neg,NEG-C000498,CC(=O)C1=C(O)C(=O)N(C2CCCCC2)C1c1ccc(F)cc1,train,8,0,1,474323 +neg,NEG-C000501,CC(=O)C1=C(O)C(=O)N(CCN(C)C)C1c1ccc(Cl)cc1,train,8,0,1,518626 +neg,NEG-C000503,CC(=O)C1=C(O)C(=O)N(Cc2ccccc2)C1c1ccccc1,train,8,0,1,244220 +neg,NEG-C000504,CC(=O)C1=C(O)C(=O)N(c2ccc(Br)cn2)C1c1ccc(Cl)cc1,train,5,0,1,156302 +neg,NEG-C000505,CC(=O)C1=C(O)C(=O)N(c2ccc(O)cc2)C1c1cccc(F)c1,train,8,0,1,200225 +neg,NEG-C000506,CC(=O)C1=C(O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3[C@@]2(C)C1=O,train,5,0,1,205379 +neg,NEG-C000507,CC(=O)C1=C(O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3[C@]2(C)C1=O,train,5,0,1,205299 +neg,NEG-C000508,CC(=O)C1=C(O)[C@@H]2[C@H]3c4c[nH]c5cccc(c45)C[C@H]3C(C)(C)N2C1=O,train,4,0,1,538360 +neg,NEG-C000509,CC(=O)C1=NN(c2cccc(Cl)c2C)C2C(=O)N(c3ccccc3)C(=O)C12,train,5,0,1,481355 +neg,NEG-C000510,CC(=O)CC(=O)CCC(=O)O,train,5,0,1,431226 +neg,NEG-C000511,CC(=O)CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1,train,8,0,1,20470 +neg,NEG-C000512,CC(=O)CC(c1ccc([N+](=O)[O-])cc1)c1c(O)c2ccccc2oc1=O,train,8,0,1,240723 +neg,NEG-C000513,CC(=O)CC(c1ccccc1)c1c(O)c2ncccc2oc1=O,train,8,0,1,527622 +neg,NEG-C000514,CC(=O)CCC/C=C/C1CC(=O)CC1C(O)/C=C/C(=O)O,train,8,0,1,149983 +neg,NEG-C000515,CC(=O)CCC/C=C/C1CC(O)CC1C(O)/C=C/C(=O)O,train,5,0,1,153254 +neg,NEG-C000516,CC(=O)CSc1nnc(-c2sc3nc(C)cc(C)c3c2N)n1Cc1ccccc1,train,1,0,1,311806 +neg,NEG-C000517,CC(=O)Cc1cc(=O)c2c(C)cc(O)c(C3OC(CO)C(O)C(O)C3O)c2o1,train,5,0,1,535044 +neg,NEG-C000518,CC(=O)Cc1cc(=O)c2c(C)cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2o1,train,5,0,1,535034 +neg,NEG-C000519,CC(=O)Cc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(CO)cc(=O)c12,train,5,0,1,260863 +neg,NEG-C000520,CC(=O)N(C)C1CCN(C(=O)NCCc2cccc3[nH]ccc23)CC1,train,8,0,1,268895 +neg,NEG-C000521,CC(=O)N(C)C1CCN(C(=O)Nc2nc(-c3sccc3C)ns2)CC1,train,4,0,1,520298 +neg,NEG-C000522,CC(=O)N(C)c1c(F)cccc1C(=O)O,train,5,0,1,241 +neg,NEG-C000523,CC(=O)N(C)c1ccc(C(=O)O)cc1,train,5,0,1,1875 +neg,NEG-C000524,CC(=O)N(C)c1ccc(NC(=O)c2ccc(-c3ccccc3)cc2)cc1,train,4,0,1,331392 +neg,NEG-C000525,CC(=O)N(C)c1ccccc1C(=O)O,train,5,0,1,1870 +neg,NEG-C000526,CC(=O)N(CC(=O)O)CC1(c2ccc(Cl)s2)CCCCC1,train,8,0,1,459415 +neg,NEG-C000528,CC(=O)N(CC1CCCO1)c1nc(C)c(C(=O)NCCc2cnc[nH]2)s1,train,5,0,1,191526 +neg,NEG-C000529,CC(=O)N(Cc1ccccc1)c1nc(C)c(C(=O)NCCc2c[nH]c3ccccc23)s1,train,5,0,1,365677 +neg,NEG-C000532,CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN,train,13,0,1,383056 +neg,NEG-C000533,CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)O,train,8,0,1,485240 +neg,NEG-C000535,CC(=O)N(c1nc(C)c(C(=O)NCCc2cnc[nH]2)s1)C1CCCC1,train,3,0,1,470538 +neg,NEG-C000536,CC(=O)N1C(C(=O)O)CSC1c1cccc(Br)c1,train,9,0,2,23398 +neg,NEG-C000538,CC(=O)N1CC(C(=O)N2c3ccccc3CCC2C(=O)Nc2ccccc2)Oc2ccccc21,train,8,0,1,496658 +neg,NEG-C000540,CC(=O)N1CC(C(=O)Nc2ncc(C3(O)COC3)s2)C1,train,8,0,1,27884 +neg,NEG-C000541,CC(=O)N1CC(C)(C)c2ccc(NC(=O)c3cccnc3Cl)cc21,train,12,0,2,208785 +neg,NEG-C000542,CC(=O)N1CC(C)(C)c2ccc(NC(=O)c3cccnc3NCc3ccncc3)cc21,train,8,0,1,548993 +neg,NEG-C000543,CC(=O)N1CC(OCC(=O)O)C1,train,5,0,1,431621 +neg,NEG-C000544,CC(=O)N1CC2(C1)C(C(=O)NC(C)(C)CC(C)(C)C)CCS2(=O)=O,train,8,0,1,197712 +neg,NEG-C000545,CC(=O)N1CCC(C(=O)NC2CN(c3ccccn3)C2)CC1,train,4,0,1,149004 +neg,NEG-C000546,CC(=O)N1CCC(C(=O)NCc2ccnc(-c3cccs3)c2)CC1,train,5,0,1,220876 +neg,NEG-C000547,CC(=O)N1CCC(C(=O)Nc2ccc(C(C)C)nc2)CC1,train,8,0,1,150328 +neg,NEG-C000549,CC(=O)N1CCC(C(=O)Nc2nc(-c3cc4ccccc4o3)cs2)CC1,train,8,0,1,249501 +neg,NEG-C000550,CC(=O)N1CCC(C(=O)Nc2nc(-c3ccccc3C)cs2)CC1,train,8,0,1,220795 +neg,NEG-C000551,CC(=O)N1CCC(C(=O)Nc2nc3c(C)cccc3s2)CC1,train,8,0,1,138004 +neg,NEG-C000552,CC(=O)N1CCC(C(=O)O)(c2ccccc2)CC1,train,5,0,1,69979 +neg,NEG-C000553,CC(=O)N1CCC(C(=O)O)C1,train,5,0,1,431422 +neg,NEG-C000554,CC(=O)N1CCC(C(=O)c2cc(F)ccc2O)CC1,train,8,0,1,66257 +neg,NEG-C000556,CC(=O)N1CCC(NC(=O)C2CCCCN2C(=O)c2ccc(=O)[nH]n2)c2ccccc21,train,8,0,1,340093 +neg,NEG-C000557,CC(=O)N1CCC(NC(=O)CCn2cc(Cl)cn2)c2ccccc21,train,8,0,1,174167 +neg,NEG-C000558,CC(=O)N1CCC(NC(=O)Cn2cnc3cc(F)c(F)cc32)CC1,train,8,0,1,133792 +neg,NEG-C000559,CC(=O)N1CCC(NC(=O)NC(C)Cc2ccc(O)cc2)CC1,train,5,0,1,194436 +neg,NEG-C000561,CC(=O)N1CCC(NC(=O)c2ccc(F)cc2)CC1,train,5,0,1,68392 +neg,NEG-C000562,CC(=O)N1CCC(NC(=O)c2ccccc2-c2cn[nH]c2)CC1,train,5,0,1,180806 +neg,NEG-C000563,CC(=O)N1CCC(NC(=O)c2cnc[nH]2)C(C)C1,train,8,0,1,31530 +neg,NEG-C000564,CC(=O)N1CCC(Nc2cc(-c3ccccc3)ncn2)CC1,train,10,0,1,180669 +neg,NEG-C000565,CC(=O)N1CCC(Nc2ccc3nnc(C4CC4)n3n2)CC1,train,8,0,1,107144 +neg,NEG-C000566,CC(=O)N1CCC(c2nccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)CC1,train,5,0,1,375208 +neg,NEG-C000567,CC(=O)N1CCC2(CC1)CC(=O)c1ccc(OCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)cc1O2,train,4,0,1,551109 +neg,NEG-C000568,CC(=O)N1CCCC(C(=O)NS(=O)(=O)c2ccc(C)c(C)c2)C1,train,7,0,1,463914 +neg,NEG-C000569,CC(=O)N1CCCC(C(=O)Nc2cc(C(=O)N(C)C)ccn2)C1,train,5,0,1,149335 +neg,NEG-C000571,CC(=O)N1CCCCC1C(=O)NCC1(S(C)(=O)=O)CC1,train,5,0,1,52826 +neg,NEG-C000572,CC(=O)N1CCCCC1C(=O)NCc1cccc(-n2cncn2)c1,train,5,0,1,184551 +neg,NEG-C000573,CC(=O)N1CCCCC1C(=O)O,train,4,0,1,501691 +neg,NEG-C000575,CC(=O)N1CCCN(C(=O)Nc2ccc(C(=O)NC(C)C)cc2)CC1,train,8,0,1,235263 +neg,NEG-C000577,CC(=O)N1CCCN(C(=O)Nc2nnc(C)s2)CC1,train,5,0,1,18102 +neg,NEG-C000578,CC(=O)N1CCCN(S(=O)(=O)CCCC(=O)O)CC1,train,5,0,1,19072 +neg,NEG-C000579,CC(=O)N1CCCN(c2ccc(F)cc2NC(=O)NC(C)(C)CO)CC1,train,5,0,1,235701 +neg,NEG-C000580,CC(=O)N1CCCc2cc(NC(=O)Cc3ccc(-c4ccccc4)cc3)ccc21,train,8,0,1,375526 +neg,NEG-C000581,CC(=O)N1CCCc2cc(S(=O)(=O)NOCC(=O)O)ccc21,train,5,0,1,45771 +neg,NEG-C000583,CC(=O)N1CCCc2ccc(NC(=O)c3ccc(Cl)cc3Cl)cc21,train,8,0,1,202853 +neg,NEG-C000584,CC(=O)N1CCN(C(=O)CCC(=O)O)CC1,train,8,0,1,5248 +neg,NEG-C000586,CC(=O)N1CCN(C(=O)Nc2ccn(-c3ncccc3C(F)(F)F)n2)C(C)C1,train,5,0,1,174625 +neg,NEG-C000587,CC(=O)N1CCN(C(=O)c2cncc3[nH]c(C(F)(F)F)nc23)CC1,train,6,0,1,453915 +neg,NEG-C000588,CC(=O)N1CCN(CC(=O)Nc2cc(Cl)ccc2C)CC1,train,5,0,1,105190 +neg,NEG-C000591,CC(=O)N1CCc2cc(C(=O)NCC(O)c3cc(C)cc(C)c3)ccc21,train,5,0,1,487701 +neg,NEG-C000592,CC(=O)N1CCc2cc(C(=O)Nc3c(C)c(C)nn3C)ccc21,train,6,0,1,180856 +neg,NEG-C000593,CC(=O)N1CCc2cc(NC(=O)CC(C)(C)CC(=O)O)ccc21,train,13,0,2,187102 +neg,NEG-C000595,CC(=O)N1CCc2cc(S(=O)(=O)NC(C)c3ccccc3)ccc21,train,6,0,1,217616 +neg,NEG-C000596,CC(=O)N1CCc2cc(S(=O)(=O)NCc3ccco3)ccc21,train,5,0,1,93787 +neg,NEG-C000597,CC(=O)N1CCc2ccc(NC(=O)Cc3ccc(Cl)cc3)cc21,train,5,0,1,528453 +neg,NEG-C000599,CC(=O)N1CCc2ccc(NC(=O)c3c(F)cccc3F)cc21,train,4,0,1,159059 +neg,NEG-C000601,CC(=O)N1CCc2ccc(O)c(OC3OC(COC4OCC(O)(CO)C4O)C(O)C(O)C3O)c2C1Cc1ccc(O)cc1,train,3,0,1,403855 +neg,NEG-C000602,CC(=O)N1CCc2ccc(S(=O)(=O)N(C)CC(=O)O)cc21,train,16,0,1,45730 +neg,NEG-C000603,CC(=O)N1CCc2ccc(S(=O)(=O)Nc3cc(-c4cc(C)cc(C)c4)[nH]n3)cc2CC1,train,8,0,1,492588 +neg,NEG-C000604,CC(=O)N1CCc2ccccc2C1CC(=O)O,train,5,0,1,44166 +neg,NEG-C000605,CC(=O)N1CCc2sc(C(=O)O)cc2C1,train,5,0,1,2166 +neg,NEG-C000606,CC(=O)N1CSCC1C(=O)O,train,5,0,1,431084 +neg,NEG-C000607,CC(=O)N1C[C@@H](O)C[C@@H]1C(=O)O,train,5,0,1,431616 +neg,NEG-C000608,CC(=O)N1C[C@H](O)C[C@@H]1C(=O)NC(C)c1ccc(NC(=O)C2CC2)cc1,train,8,0,1,267232 +neg,NEG-C000609,CC(=O)N1C[C@H](O)C[C@@H]1C(=O)N[C@H]1CN(CC(F)(F)F)C[C@@H]1c1ccccc1,train,8,0,1,263737 +neg,NEG-C000612,CC(=O)N1C[C@H](O)C[C@H]1C(=O)O,train,13,0,1,431649 +neg,NEG-C000613,CC(=O)N1Cc2cc(S(C)(=O)=O)ccc2[C@@H]1C(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1,train,8,0,1,305167 +neg,NEG-C000615,CC(=O)N1Cc2ccc(S(=O)(=O)Nc3cnc(C)nc3)cc2C1,train,5,0,1,457631 +neg,NEG-C000616,CC(=O)N1Cc2ccccc2CC1C(=O)O,train,8,0,1,25815 +neg,NEG-C000617,CC(=O)N1N=C(c2ccccc2NS(C)(=O)=O)CC1c1cccc2nccnc12,train,5,0,1,280673 +neg,NEG-C000618,CC(=O)N1c2ccc(-c3ccc(C(=O)O)cc3)cc2[C@H](Nc2ccc(Cl)cc2)C[C@@H]1C,train,5,0,1,374812 +neg,NEG-C000620,CC(=O)N1c2ccccc2CC1C(=O)O,train,5,0,1,11967 +neg,NEG-C000621,CC(=O)N1c2ccccc2NC2=C(C(=O)CC(c3ccco3)C2)C1c1ccco1,train,8,0,1,349187 +neg,NEG-C000622,CC(=O)N=c1sc(S(N)(=O)=O)nn1C,train,10,0,1,427823 +neg,NEG-C000624,CC(=O)NC(C(=O)Nc1ccn[nH]1)c1ccccc1,train,5,0,1,42311 +neg,NEG-C000626,CC(=O)NC(C(=O)O)C1CCOCC1,train,8,0,1,443107 +neg,NEG-C000627,CC(=O)NC(C(=O)O)c1ccc(F)c(C)c1,train,5,0,1,12858 +neg,NEG-C000628,CC(=O)NC(C)(C(=O)O)C1CC1,train,8,0,1,501666 +neg,NEG-C000629,CC(=O)NC(C)(C(=O)O)c1cccc(C(F)(F)F)c1,train,8,0,1,449316 +neg,NEG-C000631,CC(=O)NC(C)C(=O)CCCCC(C)C(=O)O,train,8,0,1,33233 +neg,NEG-C000632,CC(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(CO)C(=O)O,train,5,0,1,79585 +neg,NEG-C000633,CC(=O)NC(CC(C)C)C(=O)O,train,8,0,1,502061 +neg,NEG-C000634,CC(=O)NC(CCC(=O)O)C(=O)NCCc1ccc(O)cc1,train,8,0,1,106126 +neg,NEG-C000636,CC(=O)NC(CSC1=CC2=C(C(=O)c3cccc(O)c3C2=O)C2(O)C(=O)C(O)C(C)(O)CC12O)C(=O)O,train,4,0,1,365067 +neg,NEG-C000637,CC(=O)NC(Cc1c[nH]c2c(Cl)cccc12)C(=O)O,train,8,0,1,39556 +neg,NEG-C000641,CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)Nc1nc(C)c(C)s1,train,8,0,1,218865 +neg,NEG-C000642,CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O,train,5,0,1,42200 +neg,NEG-C000643,CC(=O)NC(Cc1cc(=O)[nH]c2ccccc12)C(=O)O,train,5,0,1,61717 +neg,NEG-C000644,CC(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)O)C(C)C,train,5,0,1,148603 +neg,NEG-C000646,CC(=O)NC(Cc1ccccc1)C(=O)O,train,10,0,1,14987 +neg,NEG-C000647,CC(=O)NC1(C(=O)N2CCC(c3ncn[nH]3)C2)CCCCC1,train,8,0,1,112868 +neg,NEG-C000649,CC(=O)NC1(C(=O)Nc2ccc(N3CCOCC3)cn2)CCCCC1,train,5,0,1,235258 +neg,NEG-C000652,CC(=O)NC1(C(=O)O)CCCCCC1,train,8,0,1,5685 +neg,NEG-C000653,CC(=O)NC1(C(=O)O)CCCc2ccccc21,train,5,0,1,44180 +neg,NEG-C000656,CC(=O)NC1=NN(C(C)=O)C(c2ccc(Br)cc2)S1,train,8,0,1,449148 +neg,NEG-C000657,CC(=O)NC1=NN(C(C)=O)C2(S1)C(=O)N(C)c1c(C)cc(C)cc12,train,8,0,1,135936 +neg,NEG-C000658,CC(=O)NC1=NN(C(C)=O)C2(S1)C(=O)N(Cc1ccccc1)c1ccc(Br)cc12,train,8,0,1,276053 +neg,NEG-C000659,CC(=O)NC1C(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(C(=O)O)C(O)CC34C)C2(C)C)OC(CO)C(O)C1O,train,6,0,1,418539 +neg,NEG-C000660,CC(=O)NC1C(Oc2cccc3ccccc23)OC2COC(C)(C)OC2C1O,train,5,0,1,321149 +neg,NEG-C000661,CC(=O)NC1CC(=O)C23C(=O)NC(Cc4c[nH]c5ccccc45)C2C(C)=C(C)C(O)C3C=CCC(C)/C=C(/C)C(O)C1O,train,4,0,1,414153 +neg,NEG-C000662,CC(=O)NC1CCC(C(=O)O)CC1,train,8,0,1,442883 +neg,NEG-C000663,CC(=O)NC1CCC(NC(=O)c2cc(-c3ccc(Cl)cc3)c[nH]2)CC1,train,7,0,1,258028 +neg,NEG-C000664,CC(=O)NC1CCN(C(=O)c2ccc(C(=O)O)nc2)C1,train,8,0,1,43617 +neg,NEG-C000666,CC(=O)NCC(=O)N1CCC(S(=O)(=O)Cc2ccccc2)CC1,train,5,0,1,464029 +neg,NEG-C000670,CC(=O)NCC(=O)NC1CCN(c2ccc(-c3cccc(F)c3)nn2)CC1,train,8,0,1,258569 +neg,NEG-C000672,CC(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)O,train,3,0,1,423005 +neg,NEG-C000673,CC(=O)NCC(=O)O,train,4,0,1,424773 +neg,NEG-C000674,CC(=O)NCC12CC(C(=O)NCCc3ccccc3)(C1)C1(CCNCC1)O2,train,5,0,1,325137 +neg,NEG-C000675,CC(=O)NCC1CCN(C(=O)NCc2ccc(F)cc2C(F)(F)F)CC1,train,5,0,1,182552 +neg,NEG-C000677,CC(=O)NCC1CCn2ncc(C(=O)Nc3ncc(C(C)(C)C)s3)c2C1,train,8,0,1,233937 +neg,NEG-C000679,CC(=O)NCCCC(=O)O,train,5,0,1,428686 +neg,NEG-C000680,CC(=O)NCCCCCC(=O)O,train,10,0,1,502056 +neg,NEG-C000681,CC(=O)NCCCC[C@H](N)C(=O)O,train,8,0,1,436352 +neg,NEG-C000683,CC(=O)NCCCS(=O)(=O)O,train,16,0,1,426920 +neg,NEG-C000684,CC(=O)NCCN(C)C(=O)c1ccccc1-c1ncc[nH]1,train,8,0,1,100030 +neg,NEG-C000687,CC(=O)NCCc1ccc(S(=O)(=O)NC2CCCCCCC2)s1,train,8,0,1,154146 +neg,NEG-C000690,CC(=O)NCc1ccc(C(=O)O)cc1,train,8,0,1,1831 +neg,NEG-C000691,CC(=O)NCc1ccc(S(=O)(=O)Nc2ccccc2)cc1,train,8,0,1,93360 +neg,NEG-C000692,CC(=O)NNC(=O)c1[nH]c2ccc(Cl)cc2c1-c1ccccc1,train,8,0,1,158743 +neg,NEG-C000694,CC(=O)NS(=O)(=O)c1ccc(N)cc1,train,23,0,1,435129 +neg,NEG-C000695,CC(=O)NS(=O)(=O)c1ccc(N=c2ssc3c2-c2cc(C)ccc2N(C)C3(C)C)cc1,train,8,0,1,336253 +neg,NEG-C000699,CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc([N+](=O)[O-])cc1)C(C)C,train,8,0,1,388753 +neg,NEG-C000700,CC(=O)N[C@@H](CC(=O)O)C(=O)O,train,5,0,1,431089 +neg,NEG-C000701,CC(=O)N[C@@H](CC(=O)O)c1ccc2c(c1)OCO2,train,5,0,1,505635 +neg,NEG-C000702,CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)CCCN=C(N)N,train,5,0,1,302355 +neg,NEG-C000703,CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)O)[C@@H](C)O)[C@@H](C)O,train,6,0,1,418713 +neg,NEG-C000705,CC(=O)N[C@@H](CC(C)C)C(=O)O,train,5,0,1,502069 +neg,NEG-C000707,CC(=O)N[C@@H](CCC(=O)O)C(=O)O,train,5,0,1,431707 +neg,NEG-C000708,CC(=O)N[C@@H](CCC(N)=O)C(=O)O,train,13,0,1,501163 +neg,NEG-C000709,CC(=O)N[C@@H](CCCCN)C(=O)O,train,5,0,1,436376 +neg,NEG-C000713,CC(=O)N[C@@H](CSSC[C@H](NC(C)=O)C(=O)O)C(=O)O,train,5,0,1,447226 +neg,NEG-C000714,CC(=O)N[C@@H](CSc1nc2c(=O)[nH]c(N)nc2n1Cc1ccc(F)cc1)C(=O)O,train,8,0,1,467551 +neg,NEG-C000716,CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,train,10,0,1,15135 +neg,NEG-C000717,CC(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1cc(C)on1,train,5,0,1,96629 +neg,NEG-C000718,CC(=O)N[C@@H](Cc1ccccc1)C(=O)O,train,5,0,1,14982 +neg,NEG-C000720,CC(=O)N[C@@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O,train,4,0,1,502110 +neg,NEG-C000722,CC(=O)N[C@@H]1C[C@H](NC(C)(C)C)CC[C@@H]1N1CC[C@H](Nc2ncnc3cc(C(C)(C)C)nn23)C1=O,train,5,0,1,382829 +neg,NEG-C000723,CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O,train,3,0,1,502098 +neg,NEG-C000724,CC(=O)N[C@H](C(=O)O)C(C)C,train,5,0,1,431873 +neg,NEG-C000725,CC(=O)N[C@H](CS)C(=O)O,train,3,0,1,500668 +neg,NEG-C000726,CC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@@H]1C(=O)N1C[C@@H](O)C[C@@H]1C(=O)NCC(=O)N[C@H](C)C(=O)NCC(N)=O,train,6,0,1,400966 +neg,NEG-C000727,CC(=O)N[C@H]1[C@@H](OC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O,train,8,0,1,554364 +neg,NEG-C000728,CC(=O)N[C@H]1[C@@H](OCc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1O,train,7,0,1,109765 +neg,NEG-C000733,CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1N=C(N)N,train,5,0,1,32796 +neg,NEG-C000735,CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]([C@H](O)[C@@H](O)C=O)[C@H](O)CO)[C@@H]2O)(C(=O)O)C[C@@H]1O,train,6,0,1,361225 +neg,NEG-C000736,CC(=O)Nc1c(C(=O)N2CCN(CCO)CC2)cnn1-c1ccccc1Cl,train,8,0,1,223467 +neg,NEG-C000737,CC(=O)Nc1c(C)cc(C)c(CNC(=O)COc2ccc3c(c2)OCO3)c1C,train,5,0,1,317945 +neg,NEG-C000738,CC(=O)Nc1c(C)cc(C)cc1C(=O)O,train,8,0,1,14886 +neg,NEG-C000739,CC(=O)Nc1c(C)cc(NC(=O)NC2COc3ccc(F)cc3C2)cc1C,train,5,0,1,539174 +neg,NEG-C000740,CC(=O)Nc1c(C)ccc(CNC(=O)CSc2nc(-c3ccccc3)cs2)c1C,train,8,0,1,336060 +neg,NEG-C000741,CC(=O)Nc1c(C)cccc1C(=O)O,train,5,0,1,1860 +neg,NEG-C000742,CC(=O)Nc1c(Cl)cccc1C(=O)O,train,8,0,1,445121 +neg,NEG-C000745,CC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I,train,12,0,1,444201 +neg,NEG-C000747,CC(=O)Nc1c2c(nn1CC(=O)NCc1ccccc1)CSC2,train,5,0,1,135534 +neg,NEG-C000748,CC(=O)Nc1cc(C(=O)N2CCC(CCN3CCOCC3)CC2)ccc1F,train,1,0,1,298654 +neg,NEG-C000749,CC(=O)Nc1cc(C(=O)N2CCN(c3ccccc3)CC2)ccc1C,train,5,0,1,289385 +neg,NEG-C000750,CC(=O)Nc1cc(C(=O)NC(C)c2ccccc2)c2ccc(C)nc2c1,train,8,0,1,311023 +neg,NEG-C000751,CC(=O)Nc1cc(C(=O)NC2CCC(CO)CC2)cc(C(F)(F)F)c1,train,8,0,1,469689 +neg,NEG-C000752,CC(=O)Nc1cc(C(=O)Nc2cnn(C)c2C(F)F)ccc1C,train,8,0,1,92462 +neg,NEG-C000753,CC(=O)Nc1cc(C(=O)O)cc(C(F)(F)F)c1,train,8,0,1,503380 +neg,NEG-C000754,CC(=O)Nc1cc(C(=O)O)ccc1C,train,8,0,1,1880 +neg,NEG-C000755,CC(=O)Nc1cc(C(=O)O)ccc1F,train,5,0,1,559977 +neg,NEG-C000758,CC(=O)Nc1cc(F)ccc1C(=O)O,train,8,0,1,559951 +neg,NEG-C000761,CC(=O)Nc1cc(Oc2ccc3c(C(=O)Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)cccc3c2)ncn1,train,8,0,1,405616 +neg,NEG-C000762,CC(=O)Nc1cc(Oc2ccc3c(c2)CCN3C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)ncn1,train,8,0,1,398694 +neg,NEG-C000763,CC(=O)Nc1cc(Oc2ccc3c(nc(Nc4ccc(F)cc4F)n3C)c2C)ccn1,train,8,0,1,330116 +neg,NEG-C000764,CC(=O)Nc1cc(S(=O)(=O)N2CCCC(CC3CCOC3)C2)ccc1C,train,8,0,1,271333 +neg,NEG-C000769,CC(=O)Nc1ccc(-c2noc(C3CCN(C(=O)C4(c5ccccc5)CC4)CC3)n2)cc1,train,2,0,1,377368 +neg,NEG-C000770,CC(=O)Nc1ccc(/C=N/NC(=O)CNC(=O)c2ccccc2)cc1,train,8,0,1,529328 +neg,NEG-C000771,CC(=O)Nc1ccc(C(=O)CS(=O)(=O)c2ccc(C)cc2)cc1,train,8,0,1,169650 +neg,NEG-C000772,CC(=O)Nc1ccc(C(=O)CSc2ccc(C(C)(C)C)cc2)cc1,train,7,0,1,291029 +neg,NEG-C000773,CC(=O)Nc1ccc(C(=O)CSc2nc(C)cs2)cc1,train,16,0,1,61485 +neg,NEG-C000774,CC(=O)Nc1ccc(C(=O)CSc2nnc(-c3ccccc3)n2-c2ccccc2)cc1,train,8,0,1,362479 +neg,NEG-C000776,CC(=O)Nc1ccc(C(=O)N(C)CC(=O)O)cc1,train,5,0,1,26735 +neg,NEG-C000778,CC(=O)Nc1ccc(C(=O)N2CCN(c3ccc(C)cc3)CC2c2ccccc2)cc1,train,6,0,1,385783 +neg,NEG-C000779,CC(=O)Nc1ccc(C(=O)N2CCOC(C(=O)O)C2)cc1,train,8,0,1,66818 +neg,NEG-C000780,CC(=O)Nc1ccc(C(=O)NCC2(C(=O)O)CC2)cc1,train,8,0,1,66640 +neg,NEG-C000781,CC(=O)Nc1ccc(C(=O)NCC2COc3ccccc32)cc1,train,8,0,1,210204 +neg,NEG-C000783,CC(=O)Nc1ccc(C(=O)NCCc2ccc(C(=O)O)cc2)cc1,train,8,0,1,210695 +neg,NEG-C000785,CC(=O)Nc1ccc(C(=O)NCc2cncc(-c3ccco3)c2)cc1,train,4,0,1,243712 +neg,NEG-C000786,CC(=O)Nc1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1,train,5,0,1,478192 +neg,NEG-C000788,CC(=O)Nc1ccc(C(=O)Nc2ccccc2N)cc1,train,5,0,1,90478 +neg,NEG-C000790,CC(=O)Nc1ccc(C(=O)O)c(Cl)c1,train,8,0,1,445098 +neg,NEG-C000792,CC(=O)Nc1ccc(C(=O)O)nc1,train,8,0,1,438326 +neg,NEG-C000793,CC(=O)Nc1ccc(C(=O)O)s1,train,8,0,1,433603 +neg,NEG-C000794,CC(=O)Nc1ccc(C)c(C(=O)N[C@H](C)c2cccc3ccccc23)c1,train,5,0,1,333966 +neg,NEG-C000795,CC(=O)Nc1ccc(C)c(C(=O)O)c1,train,5,0,1,1865 +neg,NEG-C000799,CC(=O)Nc1ccc(C2=NN(C(C)=O)C(c3cccs3)C2)cc1,train,6,0,1,167324 +neg,NEG-C000800,CC(=O)Nc1ccc(C2=NNC(=O)C[C@H]2C)cc1,train,8,0,1,43429 +neg,NEG-C000801,CC(=O)Nc1ccc(C=NNC(=O)c2cc3ccccc3nc2C)cc1,train,8,0,1,278219 +neg,NEG-C000802,CC(=O)Nc1ccc(CC(=O)N2CCCC(c3nc(-c4ccc(NC(C)=O)cc4)no3)C2)cc1,train,8,0,1,495089 +neg,NEG-C000803,CC(=O)Nc1ccc(CC(=O)N2CCCC3(C2)OC(=O)c2ccccc23)cc1,train,5,0,1,334190 +neg,NEG-C000804,CC(=O)Nc1ccc(CCc2nc3ccc(C(=O)NC(C)Cc4ccco4)cc3[nH]2)cc1,train,6,0,1,377339 +neg,NEG-C000806,CC(=O)Nc1ccc(F)c(C(=O)O)c1,train,5,0,1,559972 +neg,NEG-C000807,CC(=O)Nc1ccc(N2C[C@]34C=CC(O3)C(C(=O)NC3CC3)C4C2=O)cc1,train,5,0,1,482816 +neg,NEG-C000808,CC(=O)Nc1ccc(NC(=O)C2CC(C)=CCC2C(=O)O)cc1,train,8,0,1,524691 +neg,NEG-C000809,CC(=O)Nc1ccc(NC(=O)C2CCCN(c3ccc(-c4ccc(Cl)cc4)nn3)C2)cc1,train,4,0,1,548832 +neg,NEG-C000810,CC(=O)Nc1ccc(NC(=O)C2CCN(S(=O)(=O)c3c(C)nn(-c4ccccc4)c3C)CC2)cc1,train,8,0,1,379661 +neg,NEG-C000811,CC(=O)Nc1ccc(NC(=O)CN(C)c2nc3c(Cl)cccc3s2)cc1,train,8,0,1,205909 +neg,NEG-C000813,CC(=O)Nc1ccc(NC(=O)COCc2ccccc2)cc1,train,5,0,1,171469 +neg,NEG-C000814,CC(=O)Nc1ccc(NC(=O)CSc2nc(C)c(C)o2)cc1,train,5,0,1,96777 +neg,NEG-C000820,CC(=O)Nc1ccc(NC(=O)c2oc3ccc(C)cc3c2C)cc1,train,5,0,1,246312 +neg,NEG-C000821,CC(=O)Nc1ccc(NC(=S)NC(=O)C2CCCC2)cc1,train,5,0,1,102893 +neg,NEG-C000823,CC(=O)Nc1ccc(NS(=O)(=O)c2ccccc2)cc1,train,5,0,1,61655 +neg,NEG-C000825,CC(=O)Nc1ccc(Nc2nc(-c3ccccc3)cs2)cc1,train,5,0,1,162442 +neg,NEG-C000828,CC(=O)Nc1ccc(OC[C@](C)(O)C(=O)Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)cc1,train,8,0,1,245254 +neg,NEG-C000829,CC(=O)Nc1ccc(Oc2ccc(NC(C)=O)c(N)c2)cc1N,train,13,0,2,135739 +neg,NEG-C000834,CC(=O)Nc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1,train,8,0,1,468017 +neg,NEG-C000835,CC(=O)Nc1ccc(S(=O)(=O)NCC(=O)O)c(F)c1,train,5,0,1,1414 +neg,NEG-C000836,CC(=O)Nc1ccc(S(=O)(=O)NCC2CC3CCC2C3)cc1,train,4,0,1,148452 +neg,NEG-C000837,CC(=O)Nc1ccc(S(=O)(=O)NCCCN2CCOCC2)cc1,train,6,0,1,112709 +neg,NEG-C000838,CC(=O)Nc1ccc(S(=O)(=O)NCCn2cncn2)cc1,train,5,0,1,505885 +neg,NEG-C000839,CC(=O)Nc1ccc(S(=O)(=O)NCc2cccnc2)cc1,train,8,0,1,64115 +neg,NEG-C000841,CC(=O)Nc1ccc(S(=O)(=O)NNC(=O)c2cccc(C)c2)cc1,train,5,0,1,131410 +neg,NEG-C000842,CC(=O)Nc1ccc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)O)cc1,train,5,0,1,75609 +neg,NEG-C000845,CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc([N+](=O)[O-])cc2)cc1,train,8,0,1,59642 +neg,NEG-C000846,CC(=O)Nc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCCc2c[nH]c3ccccc23)cc1,train,5,0,1,339812 +neg,NEG-C000848,CC(=O)Nc1ccc(SCCCC(=O)N2CCN(CCc3ccccc3)CC2)nn1,train,4,0,1,344652 +neg,NEG-C000849,CC(=O)Nc1ccc(Sc2ccccc2COC(C)=O)cc1,train,8,0,1,169481 +neg,NEG-C000850,CC(=O)Nc1ccc2c(c1)C(=O)N(c1ccc3ccccc3c1)C2=O,train,4,0,1,481251 +neg,NEG-C000851,CC(=O)Nc1ccc2c(c1)CN(C(=O)c1c(F)cccc1F)C(C(=O)N1CCCC1)C2,train,4,0,1,351952 +neg,NEG-C000852,CC(=O)Nc1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1,train,8,0,1,328748 +neg,NEG-C000853,CC(=O)Nc1ccc2nc(NC(=O)C3CCCCC3)sc2c1,train,5,0,1,138030 +neg,NEG-C000854,CC(=O)Nc1ccc2nc(NC(=O)CCCn3cccc3)sc2c1,train,4,0,1,172309 +neg,NEG-C000855,CC(=O)Nc1ccc2nc(NC(=O)c3ccco3)sc2c1,train,5,0,1,56712 +neg,NEG-C000857,CC(=O)Nc1cccc(-c2nc(-c3cccc(-c4ccn[nH]4)c3)no2)c1,train,8,0,1,240585 +neg,NEG-C000858,CC(=O)Nc1cccc(-n2c(=O)n(C3CC3)c(=O)c3c(Nc4ccc(I)cc4F)n(C)c(=O)c(C)c32)c1,train,27,0,1,383813 +neg,NEG-C000859,CC(=O)Nc1cccc(/C(C)=N/NC(=O)CN(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)c1,train,5,0,1,251262 +neg,NEG-C000862,CC(=O)Nc1cccc(C(=O)O)n1,train,5,0,1,438305 +neg,NEG-C000864,CC(=O)Nc1cccc(F)c1C(=O)O,train,5,0,1,559941 +neg,NEG-C000865,CC(=O)Nc1cccc(NC(=O)C(C)Oc2ccc(C(C)C)cc2)c1,train,8,0,1,483845 +neg,NEG-C000866,CC(=O)Nc1cccc(NC(=O)C(C)Sc2nc(-c3ccccc3)cc(C(F)(F)F)n2)c1,train,8,0,1,330195 +neg,NEG-C000867,CC(=O)Nc1cccc(NC(=O)C2(c3ccc(F)cc3)CC2)c1,train,6,0,1,472362 +neg,NEG-C000868,CC(=O)Nc1cccc(NC(=O)C2(c3cccs3)CCCC2)c1,train,5,0,1,217140 +neg,NEG-C000869,CC(=O)Nc1cccc(NC(=O)C2CC2(C)C)c1C,train,5,0,1,105665 +neg,NEG-C000870,CC(=O)Nc1cccc(NC(=O)C2CCC(C(=O)Nc3cccc(NC(C)=O)c3)CC2)c1,train,5,0,1,368988 +neg,NEG-C000871,CC(=O)Nc1cccc(NC(=O)CN2Cc3cn[nH]c3C(C)C2)c1,train,5,0,1,184565 +neg,NEG-C000872,CC(=O)Nc1cccc(NC(=O)CS(=O)(=O)Cc2ccccc2)c1,train,8,0,1,171769 +neg,NEG-C000873,CC(=O)Nc1cccc(NC(=O)N2CCCN(C(=O)C(C)C)CC2)c1,train,8,0,1,235276 +neg,NEG-C000874,CC(=O)Nc1cccc(NC(=O)c2cc3c(s2)CCOC3)c1,train,8,0,1,127167 +neg,NEG-C000875,CC(=O)Nc1cccc(NC(=O)c2ccnc(OC3CCCC3)c2)c1,train,6,0,1,256376 +neg,NEG-C000876,CC(=O)Nc1cccc(NC(=S)NC(=O)Cc2ccccc2)c1,train,8,0,1,167287 +neg,NEG-C000879,CC(=O)Nc1cccc2c1CCCN2C(=O)Cc1cccc(F)c1,train,7,0,1,478860 +neg,NEG-C000880,CC(=O)Nc1cccc2c1c(Sc1ccc(Cl)cc1)c(C)n2CC(=O)O,train,8,0,1,242842 +neg,NEG-C000881,CC(=O)Nc1cccc2c1ccn2CC(=O)NCCn1cccc1,train,5,0,1,218678 +neg,NEG-C000883,CC(=O)Nc1ccccc1-c1cccc2c1[nH]c1ccccc12,train,3,0,1,275407 +neg,NEG-C000884,CC(=O)Nc1ccccc1C(F)(F)C(=O)O,train,8,0,1,8979 +neg,NEG-C000885,CC(=O)Nc1ccccc1CC(=O)O,train,5,0,1,1893 +neg,NEG-C000886,CC(=O)Nc1ccccc1O,train,8,0,1,438869 +neg,NEG-C000887,CC(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,train,8,0,1,448233 +neg,NEG-C000888,CC(=O)Nc1cn[nH]c1C1CCCN(C(=O)C2CCCc3ccccc32)C1,train,5,0,1,543186 +neg,NEG-C000889,CC(=O)Nc1cn[nH]c1C1CCCN(C(=O)Cc2c[nH]c3cc(F)ccc23)C1,train,8,0,1,286596 +neg,NEG-C000891,CC(=O)Nc1cnn(C2CCN(C(=O)COc3ccc(Cl)cc3Cl)C2)c1,train,5,0,1,169979 +neg,NEG-C000892,CC(=O)Nc1cnn(C2CCN(C(=O)COc3cccc4c3OC(C)(C)C4)C2)c1,train,5,0,1,322160 +neg,NEG-C000893,CC(=O)Nc1cnn(C2CCN(C(=O)Cc3ccc(F)cc3F)C2)c1,train,5,0,1,170646 +neg,NEG-C000895,CC(=O)Nc1cnn(C2CCN(C(=O)c3ccncc3F)C2)c1,train,5,0,1,93106 +neg,NEG-C000896,CC(=O)Nc1n[nH]c(S(=O)(=O)Cc2ccc(Br)cc2)n1,train,5,0,1,11125 +neg,NEG-C000897,CC(=O)Nc1nc(-c2ccc3c(c2)Cc2ccccc2-3)cs1,train,3,0,1,200451 +neg,NEG-C000899,CC(=O)Nc1nc(C(=O)N2CCCCC2)cs1,train,8,0,1,16305 +neg,NEG-C000900,CC(=O)Nc1nc(C(=O)Nc2ccc3c(c2)N(C)CC3)cs1,train,8,0,1,94047 +neg,NEG-C000901,CC(=O)Nc1nc(C(=O)O)cs1,train,5,0,1,557583 +neg,NEG-C000902,CC(=O)Nc1nc(C)c(-c2cc3c(c(S(C)(=O)=O)c2)C(=O)N([C@@H](C)C2CC2)C3)s1,train,8,0,1,539641 +neg,NEG-C000903,CC(=O)Nc1nc(C)c(-c2ccc(Cl)c(S(=O)(=O)NCCO)c2)s1,train,5,0,1,65349 +neg,NEG-C000905,CC(=O)Nc1nc(C)c(S(=O)(=O)Nc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)s1,train,8,0,1,85914 +neg,NEG-C000906,CC(=O)Nc1nc(CC(=O)N2CCc3ccccc32)cs1,train,8,0,1,90580 +neg,NEG-C000907,CC(=O)Nc1nc(CSc2ccnc3cc(Cl)ccc23)cs1,train,8,0,1,83340 +neg,NEG-C000908,CC(=O)Nc1nc(CSc2nnc(-c3ccncc3)n2C)cs1,train,8,0,1,62262 +neg,NEG-C000909,CC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4)ncn3)cccc2s1,train,8,0,1,537004 +neg,NEG-C000910,CC(=O)Nc1nc2ccc(-c3cnc(C)c(NC(=O)OC4CCCCC4)c3)cc2s1,train,5,0,1,338208 +neg,NEG-C000911,CC(=O)Nc1ncc(S(=O)(=O)NC(=O)c2ccccc2)s1,train,16,0,1,22745 +neg,NEG-C000912,CC(=O)Nc1ncc(S(=O)(=O)NCC2CC2)s1,train,8,0,1,441807 +neg,NEG-C000914,CC(=O)Nc1nnc(CC(=O)N/N=C/c2ccccc2)s1,train,5,0,1,451319 +neg,NEG-C000916,CC(=O)Nc1nnc(S(N)(=O)=O)s1,train,18,0,1,424727 +neg,NEG-C000918,CC(=O)Nc1onc(C)c1-c1ccc(C)c(S(=O)(=O)Nc2ccc(F)cc2C)c1,train,8,0,1,538314 +neg,NEG-C000919,CC(=O)Nc1sc2c(c1C(c1ccc(OC(F)F)cc1)N1CCOCC1)CCCC2,train,5,0,1,340524 +neg,NEG-C000920,CC(=O)O/N=C1/C(c2c(O)[nH]c3cc(Br)ccc23)=Nc2ccccc21,train,1,0,1,198227 +neg,NEG-C000921,CC(=O)OC(C)(C)/C=C/C(=O)C(C)(O)C1C(O)CC2(C)C3CC=C(C(C)(C)C(=O)O)C(CC(=O)O)C3(C)C(=O)CC12C,train,5,0,1,411713 +neg,NEG-C000922,CC(=O)OC(C)(C)C(=O)NCC(O)(c1ccco1)c1cccs1,train,10,0,1,141043 +neg,NEG-C000927,CC(=O)OC(C)C(O)(Cc1ccc(O)cc1)C(=O)OC(C)C(O)(Cc1ccc(O)cc1)C(=O)OCc1ccc(OC2OC(CO)C(O)C(O)C2O)cc1,train,6,0,1,417267 +neg,NEG-C000931,CC(=O)OC(CCc1ccc(O)c(O)c1)CC(CCc1ccc(O)c(O)c1)OC(C)=O,train,5,0,1,493102 +neg,NEG-C000932,CC(=O)OC/C(=C/C(=O)O)CCC1C(C=O)=CC(O)C2C(C)(C)CCCC12C,train,5,0,1,346356 +neg,NEG-C000933,CC(=O)OC/C(=C/C(=O)O)CC[C@@H]1C(C)=CC(=O)[C@@H]2C(C)(C)CCC[C@@]12C,train,8,0,1,346329 +neg,NEG-C000934,CC(=O)OC/C(=C/C(=O)O)CC[C@@H]1C(CO)=CC[C@@H]2C(C)(C)CCC[C@@]12C,train,5,0,1,346880 +neg,NEG-C000935,CC(=O)OC1C(C)C2C(OC3OC(CO)C(O)C(O)C3O)OC=C(C(=O)O)C2C1OC(=O)c1ccccc1,train,8,0,1,380398 +neg,NEG-C000936,CC(=O)OC1C(C)OC(OC2C(C)OC(OC3C(C)OC(c4c(O)cc(OC5OC(CO)C(O)C5O)c(C(=O)CCc5ccc(O)cc5)c4O)C(O)C3O)C(O)C2OC(=O)/C=C/c2ccc(O)cc2)C(O)C1O,train,6,0,1,424425 +neg,NEG-C000938,CC(=O)OC1C(O)C(C)=C(CCC(C)CC(=O)O)C2(C)CCCC(C)(C)C12,train,5,0,1,347228 +neg,NEG-C000939,CC(=O)OC1C(O)C(CO)OC(O)C1OC(=O)/C=C/c1ccc(O)cc1,train,5,0,1,181947 +neg,NEG-C000941,CC(=O)OC1C(O)CC2(C)C(CCC(C)C23Cc2c(O)cc(CO)c(C=O)c2O3)C1(C)C,train,5,0,1,382002 +neg,NEG-C000944,CC(=O)OC1C(OCCc2ccc(O)c(O)c2)OC(COC2OC(C)C(O)C(O)C2O)C(OC(=O)/C=C/c2ccc(O)c(O)c2)C1OC1OC(C)C(O)C(O)C1O,train,6,0,1,499303 +neg,NEG-C000945,CC(=O)OC1C=C(C(=O)O)C2(CO)CCC(C)C(C)(CCc3ccoc3)C2C1,train,5,0,1,491190 +neg,NEG-C000946,CC(=O)OC1CC(C)(C(=O)O)CC2C3=CC(=O)C4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6OC6OC(C(=O)O)C(O)C(O)C6O)C(C)(C)C5CCC4(C)C3(C)CCC12C,train,6,0,1,422166 +neg,NEG-C000948,CC(=O)OC1CC2(C)C(CCC(C)C23Cc2c(O)cc(CO)c(C=O)c2O3)C(C)(C)C1O,train,5,0,1,382015 +neg,NEG-C000949,CC(=O)OC1CC2(C)C(CCC(C)C23Cc2c(O)cc4c(c2O3)CNC4=O)C(C)(C)C1O,train,4,0,1,381597 +neg,NEG-C000950,CC(=O)OC1CCC2(C)C(CCC3(C)C2CC=C2C4C(C)C(C)CCC4(C)CCC23C)C1(C)C(=O)O,train,5,0,1,554542 +neg,NEG-C000951,CC(=O)OC1CCC2(C)C(CCC3(C)C2CC=C2C4CC(C)(C)CCC4(C)CCC23C)C1(C)C(=O)O,train,3,0,1,554538 +neg,NEG-C000952,CC(=O)OC1C[C@@]2(C)[C@@H](CC[C@@H](C)[C@]23Cc2c(O)cc4c(c2O3)CNC4=O)C(C)(C)[C@@H]1O,train,5,0,1,381604 +neg,NEG-C000953,CC(=O)OC1C[C@]2(C)C(O)CC(C)=C[C@H](OC(=O)c3ccc(O)cc3)C2[C@]1(O)C(C)C,train,8,0,1,371603 +neg,NEG-C000954,CC(=O)OC1N=C(c2ccccc2Cl)c2cc(Cl)ccc2NC1=O,train,5,0,1,156375 +neg,NEG-C000956,CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,train,5,0,1,370991 +neg,NEG-C000957,CC(=O)OCC(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)c1ccccc1,train,5,0,1,392250 +neg,NEG-C000959,CC(=O)OCC1=CC(=O)CC2C1(C)CCC(C)C2(C)CCC(C)CC(=O)O,train,5,0,1,346890 +neg,NEG-C000961,CC(=O)OCC1C(=O)CC2CCCC1N2C(=S)Nc1ccccc1,train,10,0,1,224619 +neg,NEG-C000962,CC(=O)OCC1OC(Oc2c(-c3ccc(O)cc3)oc3cc(OC4OC(CO)C(O)C(O)C4O)cc(O)c3c2=O)C(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)C(O)C1O,train,5,0,1,415158 +neg,NEG-C000965,CC(=O)OC[C@@H](COC(=O)/C=C/c1ccc(O)cc1)OC1OC(CO)C(O)C(O)C1O,train,8,0,1,297232 +neg,NEG-C000968,CC(=O)OC[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1,train,7,0,1,392348 +neg,NEG-C000969,CC(=O)OC[C@H](N)C(=O)O,train,5,0,1,427903 +neg,NEG-C000970,CC(=O)OC[C@H]1O[C@@H](O[C@@](CC(=O)OCc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)(CC(C)C)C(=O)OCc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,train,6,0,1,420777 +neg,NEG-C000973,CC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)[C@@H]3[C@@H](O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1[C@@H](C)[C@H](C)C(=O)O[C@@H]([C@H](O)[C@@H]2OC(C)=O)[C@]4(C)O,train,5,0,1,410945 +neg,NEG-C000975,CC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1[C@@H](C)[C@H](C)C(=O)O[C@@H]([C@H](O)[C@@H]2OC(C)=O)[C@]4(C)O,train,5,0,1,555048 +neg,NEG-C000976,CC(=O)O[C@@H]1C(=O)C(C)=C(CCC(C)CC(=O)O)[C@@]2(C)CCCC(C)(C)C12,train,5,0,1,346862 +neg,NEG-C000978,CC(=O)O[C@@H]1C(O)C[C@@]2(C)C(CC[C@@H](C)C23Cc2c(O)cc4c(c2O3)CNC4=O)C1(C)C,train,4,0,1,381593 +neg,NEG-C000979,CC(=O)O[C@@H]1C2=C(O)C(=O)[C@](C)(OC(C)=O)C(=O)C2=CO[C@@]12O[C@@H](C)CC[C@H]2OC(C)=O,train,4,0,1,319044 +neg,NEG-C000981,CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2[C@H](O)C=C2[C@@H]4[C@@H](C)[C@H](C)CC[C@]4(C)CC[C@]23C)[C@@]1(C)C(=O)O,train,4,0,1,411954 +neg,NEG-C000982,CC(=O)O[C@@H]1C[C@@]2(C)C(CC[C@]3(C)C2CC=C2C4CC(C)(C)CC[C@]4(C(=O)O)CC[C@]23C)C(C)(C)[C@H]1O,train,3,0,1,411940 +neg,NEG-C000983,CC(=O)O[C@@H]1C[C@H](O)[C@@]23COC(O)[C@]1(C)[C@@H]2C[C@@H](O)[C@@]1(C)[C@@H]2C(=O)C[C@@H](c4ccoc4)[C@]2(C)[C@@H](OC(C)=O)C(=O)[C@@H]13,train,5,0,1,498173 +neg,NEG-C000984,CC(=O)O[C@@H]1C[C@]2(C)[C@@]3(CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](OC7OC(CO)C(O)C(O)[C@H]7O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O[C@@H]7OC[C@](O)(CO)[C@H]7O)[C@H]6OC6OC(CO)C(O)C(O)C6O)C(C)(C)C5CC[C@]42C)OC[C@@]12CCC(C)(C)CC23,train,4,0,1,428155 +neg,NEG-C000985,CC(=O)O[C@@H]1[C@@H](O)[C@@H](O)[C@H](O[C@H]2[C@H](Oc3c(-c4ccc(O)cc4)oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc(O)c4c3=O)O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@@H]2O)O[C@H]1C,train,4,0,1,420079 +neg,NEG-C000989,CC(=O)O[C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O[C@H]4[C@H](O[C@H]5CC[C@@]6(C)C(CC[C@]7(C)C6CC=C6[C@@H]8CC(C)(C)CC[C@]8(C(=O)O)CC[C@]67C)[C@]5(C)CO)O[C@H](CO)[C@@H](O)[C@@H]4O)OC[C@@H](O)[C@@H]3O)O[C@H]2C)OC[C@H]1O,train,1,0,1,425879 +neg,NEG-C000990,CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@H](O)[C@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)O[C@H]1C,train,8,0,1,376146 +neg,NEG-C000991,CC(=O)O[C@@H]1[C@H](O)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](OC(=O)[C@]23CCC(C)(C)C[C@H]2C2=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@@](C)(C=O)C5CC[C@@]4(C)[C@]2(C)CC3)O[C@@H]1C,train,3,0,1,431142 +neg,NEG-C000994,CC(=O)O[C@@H]1[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](OC(=O)[C@]23CCC(C)(C)C[C@H]2C2=CCC4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(C(=O)O)C5CC[C@@]4(C)[C@]2(C)CC3)O[C@@H]1C,train,6,0,1,428139 +neg,NEG-C000995,CC(=O)O[C@@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](OC(=O)C23CCC4(C)C(=CCC5C6(C)CC(O)C(O[C@@H]7O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]7O)C(C)(C(=O)O)C6CCC54C)C2CC(C)(C)CC3O)O[C@@H]1C,train,4,0,1,428242 +neg,NEG-C000996,CC(=O)O[C@@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](OC(=O)[C@]23CCC(C)(C)C[C@H]2C2=CCC4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(C(=O)O)C5CC[C@@]4(C)[C@]2(C)CC3)O[C@@H]1C,train,4,0,1,428224 +neg,NEG-C000997,CC(=O)O[C@@H]1[C@H]2CC[C@H]3[C@@](C)(O)[C@@H]4C[C@H](O)C(C)(C)[C@@]4(O)[C@H](O)C[C@@]13C[C@@]2(C)O,train,7,0,1,347233 +neg,NEG-C000998,CC(=O)O[C@@]1(C)C[C@@H](O)[C@]2(O)C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21,train,5,0,1,471565 +neg,NEG-C000999,CC(=O)O[C@@]12CO[C@@H]1C[C@@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C,train,5,0,1,499962 +neg,NEG-C001001,CC(=O)O[C@H](C[C@@]1(C)[C@H](C)CCC(=O)[C@@H]1C)/C(C)=C/Cc1c(O)c(Cl)c(C)c(C=O)c1O,train,8,0,1,381452 +neg,NEG-C001002,CC(=O)O[C@H]1C(=O)c2c(O)cc(O)cc2O[C@@H]1c1ccccc1,train,9,0,1,160593 +neg,NEG-C001003,CC(=O)O[C@H]1CC[C@@]2(C)C(CC[C@@H](C)[C@]23Cc2c(O)cc4c(c2O3)CN([C@@H](CCC(=O)O)C(=O)O)C4=O)C1(C)C,train,5,0,1,498196 +neg,NEG-C001004,CC(=O)O[C@H]1C[C@@H](OC(C)=O)C(C)(C)C2C[C@@H](O)[C@]3(C)C(CC[C@@]4(C)[C@H](C5=CC(=O)OC5O)C[C@H]5O[C@]543)[C@]21C,train,7,0,1,407122 +neg,NEG-C001005,CC(=O)O[C@H]1C[C@@](O)(C(C)C)C2[C@@H](OC(=O)c3ccc(O)cc3)C[C@@]3(C)O[C@H]3C[C@]21C,train,8,0,1,371595 +neg,NEG-C001006,CC(=O)O[C@H]1C[C@@](O)(C(C)C)[C@@H]2[C@@H](OC(=O)c3ccc(O)cc3)CC(C)=CC[C@@]12C,train,8,0,1,371515 +neg,NEG-C001007,CC(=O)O[C@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@@]4(C)C=CC(=O)[C@@H](C)[C@@H]4[C@H](O)C(=O)[C@@]32C)/C1=C(/CCC=C(C)C)C(=O)O,train,8,0,1,409711 +neg,NEG-C001008,CC(=O)O[C@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@@]4(C)C=CC(=O)[C@@H](C)[C@@H]4[C@H](OC(C)=O)C(=O)[C@@]32C)/C1=C(\CCC=C(C)C)C(=O)O,train,8,0,1,554886 +neg,NEG-C001009,CC(=O)O[C@H]1C[C@@]2(C)[C@@H](C[C@@H](O)[C@H]3[C@@]4(C)CC[C@@H](O)[C@@H](C)[C@@H]4CC[C@@]32C)/C1=C(\CCC=C(C)C)C(=O)O,train,16,0,1,409940 +neg,NEG-C001011,CC(=O)O[C@H]1[C@H](O)C[C@@]2(C)C(CC[C@]3(C)C2CC=C2C4CC(C)(C)CC[C@]4(C(=O)O)CC[C@]23C)C1(C)C,train,3,0,1,411936 +neg,NEG-C001012,CC(=O)O[C@H]1[C@H](OCCc2ccc(O)c(O)c2)O[C@H](CO)[C@@H](OC(=O)/C=C/c2ccc(O)c(O)c2)[C@@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O,train,8,0,1,409227 +neg,NEG-C001013,CC(=O)O[C@H]1[C@H](OCCc2ccc(O)c(O)c2)O[C@H](COC(=O)/C=C/c2ccc(O)c(O)c2)[C@@H](O)[C@@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O,train,6,0,1,409238 +neg,NEG-C001014,CC(=O)O[C@H]1[C@H](OCCc2ccc(O)c(O)c2)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](OC(=O)/C=C/c2ccc(O)c(O)c2)[C@@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O,train,6,0,1,417458 +neg,NEG-C001015,CC(=O)O[C@H]1[C@H]2[C@H]([C@@H]3[C@@H](O)[C@@H]4[C@H]([C@H](C)C=C5OC(=O)[C@@](C)(O)[C@@]54C)[C@@]3(C)[C@H]1OC(C)=O)[C@@H](O)C(=O)[C@H]1C[C@@H]3O[C@@H]3[C@H](OC(C)=O)[C@]21C,train,8,0,1,414209 +neg,NEG-C001021,CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cc(C(=O)O)ccc21,train,13,0,1,373299 +neg,NEG-C001022,CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2ccc(C(=O)O)cc21,train,5,0,1,373307 +neg,NEG-C001023,CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C2c1ccccc1C(=O)O,train,8,0,1,361900 +neg,NEG-C001024,CC(=O)Oc1cccc(C(=O)Nc2nnc(C3CCCC3)s2)c1,train,5,0,1,131059 +neg,NEG-C001026,CC(=O)Oc1ccccc1-n1c(C)nc(=O)c(-c2ccccc2)c1C,train,2,0,1,277839 +neg,NEG-C001028,CC(=O)SCC(CC(=O)c1ccc(C)cc1)C(=O)O,train,3,0,1,67722 +neg,NEG-C001029,CC(=O)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]43C)C12,train,6,0,1,497932 +neg,NEG-C001030,CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C,train,18,0,1,326968 +neg,NEG-C001031,CC(=O)[C@]1(O)CC[C@@]2(O)[C@]1(C)[C@H](OC(=O)/C=C(\C)C(C)C)C[C@@H]1[C@@]3(C)CC[C@H](O)CC3=CC[C@]12O,train,4,0,1,401188 +neg,NEG-C001032,CC(=O)[C@]1(O)CC[C@@]2(O)[C@]1(C)[C@H](OC(=O)c1ccc(O)cc1)C[C@@H]1[C@@]3(C)CC[C@H](O)CC3=CC[C@]12O,train,6,0,1,400378 +neg,NEG-C001034,CC(=O)c1[nH]cc(CCC(=O)O)c1CC(=O)O,train,5,0,1,15318 +neg,NEG-C001035,CC(=O)c1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O,train,5,0,1,156580 +neg,NEG-C001037,CC(=O)c1c(C)cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1O,train,5,0,1,459873 +neg,NEG-C001039,CC(=O)c1c(C)cc2cccc(O)c2c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,train,5,0,1,261078 +neg,NEG-C001043,CC(=O)c1c(Nc2ccc(Cl)cc2)[nH]c2c(Br)ccc(Cl)c2c1=O,train,7,0,1,155804 +neg,NEG-C001044,CC(=O)c1c(O)c(C(C)=O)c2oc(=O)cc(-c3ccccc3)c2c1O,train,13,0,1,239693 +neg,NEG-C001045,CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)N)C(=O)[C@@]12C,train,8,0,1,208542 +neg,NEG-C001046,CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(C(C)=O)C(=O)C12C,train,8,0,1,205366 +neg,NEG-C001047,CC(=O)c1c(O)cc(=O)n(-c2ccccc2)c1-c1ccc(C)cc1,train,5,0,1,276965 +neg,NEG-C001048,CC(=O)c1c(O)cc(O)c(C(C)=O)c1O,train,8,0,1,1045 +neg,NEG-C001050,CC(=O)c1c(O)cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1O,train,5,0,1,72814 +neg,NEG-C001054,CC(=O)c1c[nH]c2ccccc12,train,8,0,1,9593 +neg,NEG-C001056,CC(=O)c1cc(C(=O)OCC(=O)Nc2cccc(Br)c2)c2ccccn12,train,5,0,1,239744 +neg,NEG-C001057,CC(=O)c1cc(C)c(O)c(CC2=C(O)C(C)OC2=O)c1O,train,5,0,1,513539 +neg,NEG-C001058,CC(=O)c1cc(O)cc(O)c1,train,8,0,1,438524 +neg,NEG-C001059,CC(=O)c1cc(O)ccc1O,train,5,0,1,438566 +neg,NEG-C001060,CC(=O)c1cc2c(CO)cc(O)cc2oc1=O,train,8,0,1,22082 +neg,NEG-C001061,CC(=O)c1ccc(C(=O)NCCn2ccc3ccoc3c2=O)cc1,train,5,0,1,204384 +neg,NEG-C001062,CC(=O)c1ccc(CCNC(=O)COc2ccc(Cl)cc2)s1,train,5,0,1,516657 +neg,NEG-C001063,CC(=O)c1ccc(CCNS(=O)(=O)CCc2ccccc2)s1,train,8,0,1,140815 +neg,NEG-C001064,CC(=O)c1ccc(CCNS(=O)(=O)Cc2cccc(C)c2)s1,train,8,0,1,140832 +neg,NEG-C001066,CC(=O)c1ccc(NC(=O)C(C)Cn2nc(C)c(C)c2C)cc1,train,8,0,1,227536 +neg,NEG-C001067,CC(=O)c1ccc(NC(=O)C(F)(F)C(F)(F)C(=O)Nc2ccc(C(C)=O)cc2)cc1,train,8,0,1,537163 +neg,NEG-C001072,CC(=O)c1ccc(NC(=O)c2cc(Cl)sc2Cl)cc1,train,8,0,1,54643 +neg,NEG-C001073,CC(=O)c1ccc(NC(=O)c2cc(N3CCOCC3)ncn2)cc1,train,1,0,1,172538 +neg,NEG-C001074,CC(=O)c1ccc(NC(=O)c2ccnc(OC3CCOCC3)c2)cc1,train,7,0,1,253055 +neg,NEG-C001076,CC(=O)c1ccc(O)c(C(=O)O)c1,train,13,0,1,445918 +neg,NEG-C001077,CC(=O)c1ccc(O)c(CCO)c1,train,5,0,1,502791 +neg,NEG-C001078,CC(=O)c1ccc(O)c(O)c1,train,8,0,1,438549 +neg,NEG-C001079,CC(=O)c1ccc(O)cc1,train,5,0,1,438479 +neg,NEG-C001080,CC(=O)c1ccc(O)cc1O,train,8,0,1,438508 +neg,NEG-C001081,CC(=O)c1ccc(OCC(=O)NCc2sc(-c3ccccc3C)nc2C)cc1,train,8,0,1,334089 +neg,NEG-C001082,CC(=O)c1ccc(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)c(O)c1,train,5,0,1,269704 +neg,NEG-C001083,CC(=O)c1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1,train,13,0,1,106049 +neg,NEG-C001085,CC(=O)c1ccc(S(=O)(=O)NCCn2nc(C)c(-c3ccccc3)c2C)cc1,train,8,0,1,315762 +neg,NEG-C001086,CC(=O)c1ccc(Sc2ccc(Cl)cc2C(=O)O)cc1,train,10,0,2,82467 +neg,NEG-C001087,CC(=O)c1ccc2[nH]cc(/C=N/NC(=O)c3ccncc3)c2c1,train,8,0,1,159981 +neg,NEG-C001088,CC(=O)c1ccc2c(c1)[C@H](NC(=O)c1ccc(F)c(Cl)c1)[C@H](O)C(C)(C)O2,train,5,0,1,279094 +neg,NEG-C001089,CC(=O)c1ccc2cc(NC[C@H](N)C(=O)O)ccc2c1,train,8,0,1,513389 +neg,NEG-C001090,CC(=O)c1cccc(NC(=O)C(C)(c2ccccc2)c2ccccc2)c1,train,3,0,1,350377 +neg,NEG-C001093,CC(=O)c1cccc(NC(=O)CC(C)n2nc(C)nc2C)c1,train,8,0,1,519469 +neg,NEG-C001094,CC(=O)c1cccc(NC(=O)CCCS(=O)(=O)c2ccccc2)c1,train,8,0,1,474053 +neg,NEG-C001095,CC(=O)c1cccc(NC(=O)CS(=O)(=O)c2ccc(F)cc2)c1,train,8,0,1,120924 +neg,NEG-C001096,CC(=O)c1cccc(NC(=O)Cn2c(C)nc(C(C)(C)C)cc2=O)c1,train,8,0,1,262182 +neg,NEG-C001097,CC(=O)c1cccc(NC(=O)Cn2cc(-c3ccc(C)cc3)c(N(C)C)n2)c1,train,5,0,1,338037 +neg,NEG-C001099,CC(=O)c1cccc(NC(=O)Cn2nc(-c3ccco3)ccc2=O)c1,train,8,0,1,202168 +neg,NEG-C001103,CC(=O)c1cccc(NC(=O)c2ccccc2CCc2ccccc2)c1,train,5,0,1,350364 +neg,NEG-C001104,CC(=O)c1cccc(NC(=O)c2csc3c2CCC(C)C3)c1,train,8,0,1,215397 +neg,NEG-C001105,CC(=O)c1cccc(NC(=S)NC(=O)c2cccs2)c1,train,8,0,1,58055 +neg,NEG-C001106,CC(=O)c1cccc(Nc2nc(Nc3cccc(F)c3)nc(N3CCOCC3)n2)c1,train,8,0,1,541848 +neg,NEG-C001107,CC(=O)c1cccc(S(=O)(=O)N2CC(N3C(=O)CCC3=O)C2)c1,train,5,0,1,93878 +neg,NEG-C001108,CC(=O)c1cccc(S(=O)(=O)N2CCCC(c3ccn(C)n3)C2)c1,train,4,0,1,183708 +neg,NEG-C001109,CC(=O)c1cccc(S(=O)(=O)NCC2(c3cccs3)CC2)c1,train,8,0,1,132694 +neg,NEG-C001110,CC(=O)c1cccc(S(=O)(=O)NCC2CCN(Cc3cc(C)oc3C)CC2)c1,train,5,0,1,543726 +neg,NEG-C001111,CC(=O)c1cn(CC(=O)N[C@@H](CC(C)C)C(=O)O)c2ccccc12,train,5,0,1,224806 +neg,NEG-C001112,CC(=O)c1cn(CC(=O)N[C@@H](Cc2ccccc2)C(=O)O)c2ccccc12,train,5,0,1,308731 +neg,NEG-C001113,CC(=O)c1cn(CC(=O)N[C@H](CCCNC(N)=O)C(=O)O)c2ccccc12,train,8,0,1,475698 +neg,NEG-C001114,CC(=O)c1cn(CCC(=O)N[C@@H](CC(C)C)C(=O)O)c2ccccc12,train,5,0,1,264365 +neg,NEG-C001117,CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(-c3cnc(C)nc3)cc12,train,7,0,1,383743 +neg,NEG-C001118,CC(=O)c1nnc(-c2cccs2)n1Nc1ccc(I)cc1,train,4,0,1,56576 +neg,NEG-C001119,CC(=O)c1sc(NC(=O)CCCSc2ccc(F)cc2)nc1C,train,8,0,1,130508 +neg,NEG-C001120,CC(=O)c1sc(NC(=O)c2ccc3c(c2)CCCC3)nc1C,train,4,0,1,523636 +neg,NEG-C001122,CC(=O)c1sc(Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)nc1C,train,8,0,1,172764 +neg,NEG-C001123,CC(=O)c1sc2nc(C)c3c(c2c1N)CC(C)(O)C(C(C)=O)C3c1ccccc1,train,5,0,1,353463 +neg,NEG-C001124,CC(=O)c1sc2nsc(SCCN3CCOCC3)c2c1N,train,8,0,2,46912 +neg,NEG-C001125,CC(C#N)CN(C)C(=O)c1csc(Nc2cc(F)cc(F)c2)n1,train,8,0,1,87344 +neg,NEG-C001126,CC(C(=O)N/N=C/c1ccc(N(C)C)c(Br)c1)N(c1ccccc1)S(C)(=O)=O,train,5,0,1,535062 +neg,NEG-C001130,CC(C(=O)N1CCCc2cccc(O)c21)n1cncn1,train,5,0,1,510055 +neg,NEG-C001132,CC(C(=O)NC(C)(C)C(=O)Nc1ccccc1)c1c(F)cccc1F,train,8,0,1,251494 +neg,NEG-C001134,CC(C(=O)NC1CCCC1)N1C[C@H](C(=O)O)[C@@H](c2ccccc2)C1,train,8,0,1,268330 +neg,NEG-C001135,CC(C(=O)NC1CCOc2ccccc21)n1cc(Cl)cn1,train,5,0,1,92002 +neg,NEG-C001136,CC(C(=O)NC1CCc2cc(Cl)ccc21)N1C(=O)C2CCCCC2C1=O,train,3,0,1,539571 +neg,NEG-C001137,CC(C(=O)NCc1ccc(Cl)cc1Cl)N1C(=O)NC2(CCCC2)C1=O,train,8,0,1,173802 +neg,NEG-C001138,CC(C(=O)NCc1cccc(O)c1)N1CCN(C)CC1,train,4,0,1,112250 +neg,NEG-C001139,CC(C(=O)NCc1ccncc1)n1nc(C(F)(F)F)ccc1=O,train,5,0,1,509373 +neg,NEG-C001140,CC(C(=O)NS(C)(=O)=O)c1ccc(-c2ccc(O)c(F)c2)c(F)c1,train,8,0,1,123032 +neg,NEG-C001144,CC(C(=O)Nc1cc(Cl)ccc1Oc1ccccc1)N(c1ccccc1)S(C)(=O)=O,train,5,0,1,332360 +neg,NEG-C001145,CC(C(=O)Nc1cc([N+](=O)[O-])ccc1Cl)N(C)CC1CCCC1O,train,5,0,1,147750 +neg,NEG-C001146,CC(C(=O)Nc1ccc(F)c(Cl)c1)N1C(=O)c2ccccc2S1(=O)=O,train,8,0,1,116894 +neg,NEG-C001147,CC(C(=O)Nc1ccc(F)c(F)c1)N1CCCC(n2cccn2)C1,train,8,0,1,178910 +neg,NEG-C001148,CC(C(=O)Nc1ccc(F)cc1)n1nnc2ccccc2c1=O,train,5,0,1,119275 +neg,NEG-C001149,CC(C(=O)Nc1ccc2c(c1)N(C)S(=O)(=O)N2C)c1ccccc1,train,8,0,1,176122 +neg,NEG-C001152,CC(C(=O)Nc1cccc(N=Cc2c(O)ccc3ccccc23)c1)c1ccccc1,train,4,0,1,383623 +neg,NEG-C001153,CC(C(=O)Nc1cccc(OC(F)F)c1)n1nc2c(cc1=O)CCC2,train,8,0,1,166416 +neg,NEG-C001155,CC(C(=O)Nc1ccccc1C(=O)N1CCOCC1)N(c1ccccc1)S(C)(=O)=O,train,5,0,1,320281 +neg,NEG-C001156,CC(C(=O)Nc1ccccc1Cl)N1CCC(O)(C(N)=O)CC1,train,8,0,1,105203 +neg,NEG-C001157,CC(C(=O)Nc1ccncc1)N1C(=O)C2C3CCC(O3)C2C1=O,train,8,0,1,131189 +neg,NEG-C001158,CC(C(=O)Nc1cnc2c(F)cccc2c1)C1CCC(=O)N1,train,8,0,1,126412 +neg,NEG-C001160,CC(C(=O)Nc1cnn(C)c1)n1nc(C(F)(F)F)ccc1=O,train,13,0,2,505350 +neg,NEG-C001161,CC(C(=O)Nc1n[nH]c(CCC2CCCC2)n1)n1cccc1,train,8,0,1,151374 +neg,NEG-C001162,CC(C(=O)Nc1ncccc1O)n1nc(C(F)(F)F)ccc1=O,train,5,0,1,36788 +neg,NEG-C001163,CC(C(=O)Nc1nnc(CCc2ccccc2)s1)n1cnnn1,train,8,0,1,64701 +neg,NEG-C001164,CC(C(=O)O)C1CCC(=O)N1,train,5,0,1,431468 +neg,NEG-C001165,CC(C(=O)O)C1CCC2(C)C3C(=O)C=C4C(CCC(=O)C4(C)C)C3(C)CCC12C,train,4,0,1,382436 +neg,NEG-C001166,CC(C(=O)O)C1CCN(C(=O)OC(C)(C)C)CC1,train,5,0,1,53413 +neg,NEG-C001171,CC(C(=O)O)N1CCN(S(=O)(=O)N2CCN(C)CC2)CC1,train,8,0,1,33974 +neg,NEG-C001173,CC(C(=O)O)c1ccc(C(F)(F)F)cc1,train,7,0,1,9023 +neg,NEG-C001174,CC(C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12,train,5,0,1,83465 +neg,NEG-C001175,CC(C(=O)O)c1cccc(C(O)c2ccccc2)c1,train,4,0,1,128996 +neg,NEG-C001176,CC(C(=O)O)n1c(=O)oc2ccccc21,train,5,0,1,9978 +neg,NEG-C001178,CC(C(=O)O)n1cc(Cl)cn1,train,4,0,1,430038 +neg,NEG-C001179,CC(C(=O)O)n1ccc(C(F)(F)F)n1,train,8,0,1,433185 +neg,NEG-C001180,CC(C(=O)O)n1ccc(C2CC2)n1,train,4,0,1,440900 +neg,NEG-C001181,CC(C(=O)O)n1ccc2ccccc2c1=O,train,8,0,1,23135 +neg,NEG-C001182,CC(C(=O)O)n1ccnc1-c1ccccc1,train,5,0,1,24060 +neg,NEG-C001185,CC(C(=O)O)n1nc(C(F)(F)F)cc1C1CC1,train,8,0,1,1246 +neg,NEG-C001186,CC(C(=O)O)n1nnnc1C(C)(C)C,train,8,0,1,436137 +neg,NEG-C001189,CC(C)(/C=N/NC(=O)CSc1ccc2ccccc2n1)CN1CCCCC1=O,train,5,0,1,321928 +neg,NEG-C001190,CC(C)(C#N)c1ccc(-n2c(=O)[nH]c3cnc4ccc(Br)cc4c32)cc1,train,8,0,1,274265 +neg,NEG-C001193,CC(C)(C(=O)NCc1cc2c([nH]c1=O)CCC2)c1ccccc1Br,train,5,0,1,479519 +neg,NEG-C001194,CC(C)(C(=O)NCc1cccc2c1CCOC2)N1C(=O)c2ccccc2C1=O,train,5,0,1,334135 +neg,NEG-C001195,CC(C)(C(=O)NCc1n[nH]c(=O)[nH]1)c1cccc(C(F)(F)F)c1,train,8,0,1,63504 +neg,NEG-C001198,CC(C)(C(=O)O)C(=O)O,train,3,0,1,427857 +neg,NEG-C001200,CC(C)(C(=O)O)N1CCS(=O)(=O)CC1,train,8,0,1,436310 +neg,NEG-C001201,CC(C)(C(=O)O)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1,train,16,0,1,410979 +neg,NEG-C001203,CC(C)(C(=O)O)c1csc(-c2cc(F)ccc2F)n1,train,4,0,1,36713 +neg,NEG-C001204,CC(C)(C(=O)O)c1csc(I)n1,train,5,0,1,433707 +neg,NEG-C001205,CC(C)(C(=O)O)n1cc(-c2ccccn2)nn1,train,8,0,1,13609 +neg,NEG-C001207,CC(C)(C(=O)O)n1cccn1,train,2,0,1,557663 +neg,NEG-C001208,CC(C)(C)C(=O)C(=Nc1ccc(Cl)cc1)NNc1ccc(Cl)cc1,train,5,0,1,212289 +neg,NEG-C001209,CC(C)(C)C(=O)CN1C(=O)[C@H](NC(=O)Nc2cccc(C(=O)O)c2)CN(C2CCCCC2)c2ccccc21,train,8,0,1,403501 +neg,NEG-C001210,CC(C)(C)C(=O)N1CCC(C(=O)Nc2ccc(Cl)c(Cl)c2)CC1,train,5,0,1,185837 +neg,NEG-C001211,CC(C)(C)C(=O)N1CCC(C(=O)Nc2ccc3c(c2)OCCO3)CC1,train,6,0,1,268549 +neg,NEG-C001212,CC(C)(C)C(=O)N1CCC(C(=O)O)CC1,train,8,0,1,18843 +neg,NEG-C001213,CC(C)(C)C(=O)N1CCC(Nc2cc(C(F)(F)F)ncn2)CC1,train,10,0,2,107905 +neg,NEG-C001214,CC(C)(C)C(=O)N1CCCC(C(=O)O)C1,train,8,0,1,18831 +neg,NEG-C001220,CC(C)(C)C(=O)NCCC(=O)Nc1nc(-c2ccc(Br)cn2)cs1,train,8,0,1,518568 +neg,NEG-C001222,CC(C)(C)C(=O)NCc1ccc(C(=O)O)cc1,train,8,0,1,47633 +neg,NEG-C001225,CC(C)(C)C(=O)NS(=O)(=O)c1ccc(C#N)c(Cl)c1,train,8,0,1,449455 +neg,NEG-C001227,CC(C)(C)C(=O)Nc1ccc(C(=O)NCCNC(=O)NC2CCCCC2)cc1,train,16,0,1,326750 +neg,NEG-C001229,CC(C)(C)C(=O)Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1,train,6,0,1,464552 +neg,NEG-C001230,CC(C)(C)C(=O)Nc1ccc2c(c1)C(=O)C(=O)c1ccccc1-2,train,8,0,1,244189 +neg,NEG-C001232,CC(C)(C)C(=O)Nc1ccncc1C(=O)O,train,8,0,1,15738 +neg,NEG-C001233,CC(C)(C)C(=O)Nc1nc(-c2cc3ccccc3o2)cs1,train,4,0,1,126972 +neg,NEG-C001236,CC(C)(C)C(=O)Nc1nc(Cl)c2c(I)c[nH]c2n1,train,13,0,1,12521 +neg,NEG-C001237,CC(C)(C)C(=O)Nc1nnc(-c2ccc3c(c2)OCCO3)o1,train,2,0,1,96948 +neg,NEG-C001238,CC(C)(C)C(=O)Nc1nnc(-c2ccc3c(c2)OCO3)s1,train,5,0,1,64110 +neg,NEG-C001239,CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1,train,37,0,1,539232 +neg,NEG-C001241,CC(C)(C)C(NC(=O)C1CC=CC1)C(=O)O,train,8,0,1,32331 +neg,NEG-C001243,CC(C)(C)C(NC(=O)c1cccc(=O)[nH]1)c1ccccc1,train,8,0,1,179660 +neg,NEG-C001244,CC(C)(C)C(NC(=O)c1ccnc(-n2cncn2)c1)c1ccccc1,train,8,0,1,256814 +neg,NEG-C001245,CC(C)(C)C(NC(=O)c1ccnc2[nH]ncc12)C(F)(F)F,train,8,0,1,43176 +neg,NEG-C001246,CC(C)(C)C(NC1=NC(=S)N(CC#N)C12CCCCC2)C(Oc1ccc(Cl)cc1)n1cncn1,train,8,0,1,370064 +neg,NEG-C001247,CC(C)(C)C1CCC(CC(=O)O)(n2cnnn2)CC1,train,5,0,1,53041 +neg,NEG-C001248,CC(C)(C)C1CCC(N(Cc2ccc(C(=O)NCCC(=O)O)cc2)C(=O)Nc2ccc(OC(F)(F)F)cc2)CC1,train,4,0,1,403480 +neg,NEG-C001250,CC(C)(C)C1CCN(c2ncc(S(N)(=O)=O)cc2C(F)(F)F)CC1,train,6,0,1,109936 +neg,NEG-C001251,CC(C)(C)C1CCc2c(sc(NC(=O)CCCC(=O)O)c2C#N)C1,train,8,0,1,230960 +neg,NEG-C001252,CC(C)(C)C1CCc2c(sc(NC(=O)c3ccco3)c2C(=O)O)C1,train,8,0,1,223051 +neg,NEG-C001253,CC(C)(C)C1CCc2c(sc3nc(CCC(=O)N4CCC(C(N)=O)CC4)[nH]c(=O)c23)C1,train,3,0,1,360160 +neg,NEG-C001254,CC(C)(C)C1CCc2nc(NC(=O)c3cccs3)sc2C1,train,4,0,1,143161 +neg,NEG-C001256,CC(C)(C)CC(=O)N1CCCC1C(=O)O,train,4,0,1,18839 +neg,NEG-C001260,CC(C)(C)CC(=O)Nc1nc(CC(=O)O)cs1,train,5,0,1,17379 +neg,NEG-C001264,CC(C)(C)CC(C)(C)c1ccc(OCC(=O)NNC(=O)C2COc3ccccc3O2)cc1,train,4,0,1,495414 +neg,NEG-C001266,CC(C)(C)CC(O)CNc1ncnc2ccsc12,train,8,0,1,50430 +neg,NEG-C001267,CC(C)(C)CC1=C2C(=NC3=C(C(=O)CC(C)(C)C3)[C@@]2(C)c2ccccc2)NN1,train,5,0,1,549719 +neg,NEG-C001270,CC(C)(C)CCS(=O)(=O)Nc1ccc([C@@H]2C[C@H]2C(=O)O)cc1,train,5,0,1,152060 +neg,NEG-C001271,CC(C)(C)CNC(=O)c1ccc(C(=O)O)cc1,train,8,0,1,47649 +neg,NEG-C001272,CC(C)(C)CNC(=O)c1ccc(C(=O)O)cn1,train,8,0,1,29280 +neg,NEG-C001273,CC(C)(C)CNC(=O)c1ccc(C(=O)O)nc1,train,8,0,1,29272 +neg,NEG-C001274,CC(C)(C)C[C@@H]1N[C@@H](C(=O)NC2CCC(O)CC2)[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12,train,8,0,1,403100 +neg,NEG-C001275,CC(C)(C)C[C@H]1N[C@@H](C(=O)NC2CCC(O)CC2)[C@H](c2cccc(Cl)c2F)[C@@]12C(=O)Nc1cc(Cl)ccc12,train,5,0,1,403108 +neg,NEG-C001276,CC(C)(C)Cc1[nH]nc2c1[C@@](C)(c1ccccc1)C1=C(CC(C)(C)CC1=O)N2,train,7,0,1,549699 +neg,NEG-C001279,CC(C)(C)Cc1nnc(NC(=O)CCCc2ccccc2)s1,train,5,0,1,190699 +neg,NEG-C001280,CC(C)(C)Cc1noc2ncc(C(=O)O)cc12,train,8,0,1,449894 +neg,NEG-C001281,CC(C)(C)Cn1c(N)nc2ccc(-c3[nH]c(C(C)(C)C)nc3-c3ccc(F)cc3)nc21,train,6,0,1,369331 +neg,NEG-C001282,CC(C)(C)N(NC(=O)Nc1ccccc1)C(=O)c1ccccc1,train,8,0,1,530518 +neg,NEG-C001283,CC(C)(C)N1CC(C(=O)O)CC1=O,train,6,0,1,442859 +neg,NEG-C001284,CC(C)(C)N1C[C@@H](C(=O)O)[C@H](c2ccc(F)cc2F)C1,train,5,0,1,102174 +neg,NEG-C001285,CC(C)(C)NC(=O)C1CCN(c2cc(C#N)c3ccccc3n2)C1,train,2,0,1,259602 +neg,NEG-C001286,CC(C)(C)NC(=O)C1CCN(c2cc(C(F)(F)F)ncn2)C1,train,3,0,1,73158 +neg,NEG-C001287,CC(C)(C)NC(=O)C1CCN(c2ccnc(C(F)(F)F)c2)C1,train,5,0,1,105471 +neg,NEG-C001289,CC(C)(C)NC(=O)CC1(C(=O)O)CCCC1,train,8,0,1,33186 +neg,NEG-C001291,CC(C)(C)NC(=O)COc1ccc(CNc2ccc3[nH]c(=O)[nH]c3c2)cc1,train,5,0,1,293311 +neg,NEG-C001292,CC(C)(C)NC(=O)CSCc1cc(-c2ccc(Cl)cc2)no1,train,5,0,1,136728 +neg,NEG-C001295,CC(C)(C)NC(=O)N1CCC(CNC(=O)Nc2cccs2)CC1,train,5,0,1,154290 +neg,NEG-C001296,CC(C)(C)NC(=O)NC(=O)CN[C@H]1Cc2ccccc2O[C@@H]1C(F)(F)F,train,8,0,1,186113 +neg,NEG-C001297,CC(C)(C)NC(=O)NS(=O)(=O)c1cc(C#N)ccc1Oc1cccc(-c2ccc(OC(F)F)cc2)c1,train,8,0,1,374902 +neg,NEG-C001298,CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C,train,16,0,1,397240 +neg,NEG-C001299,CC(C)(C)NC(=O)Nc1cc(C(=O)O)ccc1Cl,train,8,0,1,27406 +neg,NEG-C001303,CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1CC(O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1,train,8,0,1,418073 +neg,NEG-C001304,CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1,train,5,0,1,418094 +neg,NEG-C001306,CC(C)(C)NC(=O)c1ccc(NC(=S)NC(=O)C2CC2)cc1,train,5,0,1,519998 +neg,NEG-C001307,CC(C)(C)NC(=O)c1cccc(NC(=O)N2CCC(N3CCNC3=O)CC2)c1,train,8,0,1,300377 +neg,NEG-C001308,CC(C)(C)NC(=O)c1ccccc1C(=O)O,train,8,0,1,28271 +neg,NEG-C001309,CC(C)(C)NC(=O)c1csc2nc(-c3ccc(F)cc3)cn12,train,16,0,1,126641 +neg,NEG-C001310,CC(C)(C)NC1=Nc2ccccc2CNC12CCN(C(=O)c1n[nH]c3c1CCCC3)C2,train,8,0,1,494329 +neg,NEG-C001311,CC(C)(C)NCC(O)c1cc(O)cc(O)c1,train,5,0,1,32383 +neg,NEG-C001313,CC(C)(C)NS(=O)(=O)c1ccc(NC(=O)c2ccncc2)cc1,train,6,0,1,138912 +neg,NEG-C001314,CC(C)(C)NS(=O)(=O)c1cccc2c(NC(=O)[C@H](Cc3ccccc3)NC(=O)C3CCCCC3)cccc12,train,8,0,1,406592 +neg,NEG-C001316,CC(C)(C)OC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C,train,8,0,1,548361 +neg,NEG-C001317,CC(C)(C)OC(=O)C[C@@H](NC(=O)OC(C)(C)C)C(=O)O,train,5,0,1,53486 +neg,NEG-C001318,CC(C)(C)OC(=O)N(CCC(=O)O)Cc1ccccc1,train,5,0,1,109511 +neg,NEG-C001320,CC(C)(C)OC(=O)N1C2CCCCC2C[C@H]1C(=O)O,train,5,0,1,78942 +neg,NEG-C001323,CC(C)(C)OC(=O)N1CC(C(=O)O)C2(CCCC2)C1,train,8,0,1,78957 +neg,NEG-C001325,CC(C)(C)OC(=O)N1CC(C2CC(C(=O)O)C2)C1,train,8,0,1,52570 +neg,NEG-C001326,CC(C)(C)OC(=O)N1CC(F)(F)C[C@@]1(C)C(=O)O,train,8,0,1,17837 +neg,NEG-C001327,CC(C)(C)OC(=O)N1CC(Nc2ccccc2NC(=O)C2CC2)C1,train,5,0,1,233281 +neg,NEG-C001329,CC(C)(C)OC(=O)N1CC2(CC2)C[C@H]1c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(Br)ccc2-3)[nH]1,train,5,0,1,391556 +neg,NEG-C001330,CC(C)(C)OC(=O)N1CC2(CCC(CC(=O)O)CC2)C1,train,5,0,1,114626 +neg,NEG-C001331,CC(C)(C)OC(=O)N1CC2(CCCC2)C[C@H]1C(=O)O,train,8,0,1,78965 +neg,NEG-C001332,CC(C)(C)OC(=O)N1CC2CCC(C(=O)O)(C2)C1,train,5,0,1,52565 +neg,NEG-C001335,CC(C)(C)OC(=O)N1CCC(=O)C(C(=O)C(F)(F)F)C1,train,8,0,1,505919 +neg,NEG-C001337,CC(C)(C)OC(=O)N1CCC(C(=O)NCC(=O)c2ccc(F)c(C(F)(F)F)c2)CC1,train,16,0,2,291875 +neg,NEG-C001339,CC(C)(C)OC(=O)N1CCC(C(=O)Nc2ccccc2N)C1,train,8,0,1,150720 +neg,NEG-C001340,CC(C)(C)OC(=O)N1CCC(C(=O)O)C1C(=O)O,train,5,0,1,448418 +neg,NEG-C001341,CC(C)(C)OC(=O)N1CCC(C)(C(=O)O)C(F)(F)C1,train,8,0,1,31932 +neg,NEG-C001342,CC(C)(C)OC(=O)N1CCC(C[C@@H](N)C(=O)O)CC1,train,6,0,1,53621 +neg,NEG-C001344,CC(C)(C)OC(=O)N1CCC(F)(F)C(C(=O)O)C1,train,8,0,1,17824 +neg,NEG-C001345,CC(C)(C)OC(=O)N1CCC(F)(F)C[C@@H]1C(=O)O,train,5,0,1,17832 +neg,NEG-C001346,CC(C)(C)OC(=O)N1CCC(Nc2cc(Cl)ncn2)CC1,train,8,0,1,76446 +neg,NEG-C001347,CC(C)(C)OC(=O)N1CCC(O)(CC(=O)O)CC1,train,5,0,1,33260 +neg,NEG-C001348,CC(C)(C)OC(=O)N1CCC([C@H](N)C(=O)O)CC1,train,5,0,1,33350 +neg,NEG-C001350,CC(C)(C)OC(=O)N1CCC2(CC1)CC(C(=O)O)C2,train,4,0,1,78952 +neg,NEG-C001351,CC(C)(C)OC(=O)N1CCC2(CC1)CC(CC(=O)O)c1ccccc12,train,8,0,1,298538 +neg,NEG-C001352,CC(C)(C)OC(=O)N1CCC2(CC1)CC2C(=O)O,train,5,0,1,52578 +neg,NEG-C001353,CC(C)(C)OC(=O)N1CCC2(CC1)NC(=O)NC2=O,train,3,0,1,450707 +neg,NEG-C001354,CC(C)(C)OC(=O)N1CCC2(CC2)C[C@H]1C(=O)O,train,5,0,1,52622 +neg,NEG-C001355,CC(C)(C)OC(=O)N1CCC2(CCC(C(=O)O)CC2)C1,train,3,0,1,114621 +neg,NEG-C001359,CC(C)(C)OC(=O)N1CCCC(c2ncc(-c3ccccc3)[nH]2)C1,train,8,0,1,266878 +neg,NEG-C001360,CC(C)(C)OC(=O)N1CCCN(c2cc(-c3ccncc3)[nH]n2)CC1,train,8,0,1,233849 +neg,NEG-C001361,CC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)O,train,13,0,1,5787 +neg,NEG-C001366,CC(C)(C)OC(=O)N1CCC[C@]12C[C@H]1SCC[C@H](C(=O)O)N1C2=O,train,8,0,1,152648 +neg,NEG-C001367,CC(C)(C)OC(=O)N1CCN(c2ncnc3cc[nH]c23)CC1,train,8,0,1,109114 +neg,NEG-C001368,CC(C)(C)OC(=O)N1CCc2[nH]nc(C(F)(F)F)c2C1,train,8,0,1,450462 +neg,NEG-C001369,CC(C)(C)OC(=O)N1CCc2c(C(F)(F)F)n[nH]c2C1,train,8,0,1,450450 +neg,NEG-C001370,CC(C)(C)OC(=O)N1CCc2c(cc(Cl)c(C(=O)O)c2Cl)C1,train,4,0,1,94999 +neg,NEG-C001371,CC(C)(C)OC(=O)N1CCc2cc(O)ccc2C1C(=O)O,train,8,0,1,104996 +neg,NEG-C001372,CC(C)(C)OC(=O)N1CCc2cccc(C(=O)Nc3nc4ccccc4s3)c2C1,train,4,0,1,336192 +neg,NEG-C001373,CC(C)(C)OC(=O)N1CCc2cccc(C(=O)O)c21,train,5,0,1,70374 +neg,NEG-C001376,CC(C)(C)OC(=O)N1CCc2nc(I)[nH]c2C1,train,8,0,1,17300 +neg,NEG-C001377,CC(C)(C)OC(=O)N1CCc2nc(NC(=O)c3ccoc3)sc2C1,train,5,0,1,139390 +neg,NEG-C001380,CC(C)(C)OC(=O)N1CSC(C)(C)[C@H]1C(=O)O,train,8,0,1,18947 +neg,NEG-C001381,CC(C)(C)OC(=O)N1C[C@@H](C(=O)O)OC(C)(C)C1,train,5,0,1,33275 +neg,NEG-C001382,CC(C)(C)OC(=O)N1C[C@@H](CO)O[C@@H](C(=O)O)C1,train,8,0,1,504746 +neg,NEG-C001383,CC(C)(C)OC(=O)N1C[C@@H](Oc2ccccc2)C[C@H]1C(=O)O,train,8,0,1,147580 +neg,NEG-C001384,CC(C)(C)OC(=O)N1C[C@@H](c2ccccc2)C[C@H]1C(=O)O,train,8,0,1,147409 +neg,NEG-C001385,CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1C(C(=O)O)N2Cc1ccccc1,train,5,0,1,231298 +neg,NEG-C001386,CC(C)(C)OC(=O)N1C[C@H](C(=O)O)[C@@H](c2cccc(F)c2)C1,train,13,0,2,142099 +neg,NEG-C001387,CC(C)(C)OC(=O)N1C[C@H](C(=O)O)[C@@H](c2ccccc2)C1,train,8,0,1,147401 +neg,NEG-C001388,CC(C)(C)OC(=O)N1C[C@H](OC(F)F)C[C@@H]1C(=O)O,train,5,0,1,17845 +neg,NEG-C001389,CC(C)(C)OC(=O)N1C[C@H](c2ccccc2)C[C@H]1C(=O)O,train,8,0,1,147417 +neg,NEG-C001390,CC(C)(C)OC(=O)N1C[C@H]2CCC[C@@]2(C(=O)O)C1,train,5,0,1,52591 +neg,NEG-C001392,CC(C)(C)OC(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)O)C2(C)C,train,8,0,1,52614 +neg,NEG-C001393,CC(C)(C)OC(=O)N1Cc2[nH]nc(I)c2C1,train,10,0,2,4287 +neg,NEG-C001394,CC(C)(C)OC(=O)N1Cc2[nH]ncc2[C@@H]1C(=O)O,train,8,0,1,16574 +neg,NEG-C001395,CC(C)(C)OC(=O)N1Cc2ccccc2C1C(=O)O,train,5,0,1,70418 +neg,NEG-C001396,CC(C)(C)OC(=O)N1Cc2ccccc2C[C@@H]1C(=O)O,train,8,0,1,104887 +neg,NEG-C001397,CC(C)(C)OC(=O)N1Cc2ccccc2C[C@@H]1CC(=O)O,train,5,0,1,147396 +neg,NEG-C001399,CC(C)(C)OC(=O)N1Cc2ccccc2[C@@H]1C(=O)O,train,8,0,1,70410 +neg,NEG-C001400,CC(C)(C)OC(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)Nc1ccc(Br)cc1N,train,16,0,2,230048 +neg,NEG-C001401,CC(C)(C)OC(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1c1nc2ccc(Br)cc2[nH]1,train,8,0,1,223241 +neg,NEG-C001402,CC(C)(C)OC(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21,train,5,0,1,78947 +neg,NEG-C001403,CC(C)(C)OC(=O)N1[C@H](C(=O)O)C[C@@H]2CCC[C@@H]21,train,5,0,1,52609 +neg,NEG-C001405,CC(C)(C)OC(=O)N1[C@H]2C[C@H]([C@H](F)C2)[C@H]1C(=O)O,train,8,0,1,31260 +neg,NEG-C001406,CC(C)(C)OC(=O)N1c2ccccc2CC1C(=O)O,train,8,0,1,70402 +neg,NEG-C001407,CC(C)(C)OC(=O)N1c2ccccc2CC[C@H]1C(=O)O,train,8,0,1,104866 +neg,NEG-C001408,CC(C)(C)OC(=O)N1c2ccccc2C[C@H]1C(=O)O,train,8,0,1,70423 +neg,NEG-C001410,CC(C)(C)OC(=O)NC(C(=O)O)c1ccc(F)cc1F,train,8,0,1,43088 +neg,NEG-C001412,CC(C)(C)OC(=O)NC(CC(=O)O)c1ccc(C#N)cc1,train,5,0,1,99559 +neg,NEG-C001413,CC(C)(C)OC(=O)NC(CC(=O)O)c1ccc(F)cc1,train,5,0,1,71390 +neg,NEG-C001414,CC(C)(C)OC(=O)NC(CC(=O)O)c1ccsc1,train,5,0,1,31008 +neg,NEG-C001415,CC(C)(C)OC(=O)NC(CC1CCCCC1)C(=O)O,train,8,0,1,511784 +neg,NEG-C001416,CC(C)(C)OC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NNc1ncnc2ccccc12,train,5,0,1,367584 +neg,NEG-C001417,CC(C)(C)OC(=O)NC(Cc1cccc(C#N)c1)C(=O)O,train,8,0,1,99569 +neg,NEG-C001418,CC(C)(C)OC(=O)NC(Cc1cccc(F)c1)C(=O)O,train,5,0,1,71380 +neg,NEG-C001419,CC(C)(C)OC(=O)NC(Cc1ccccc1F)C(=O)O,train,5,0,1,71385 +neg,NEG-C001420,CC(C)(C)OC(=O)NC(Cc1ccncc1)C(=O)O,train,5,0,1,48976 +neg,NEG-C001421,CC(C)(C)OC(=O)NC1(C(=O)O)CCN(C(=O)OCC2c3ccccc3-c3ccccc32)CC1,train,8,0,1,387202 +neg,NEG-C001422,CC(C)(C)OC(=O)NC1(C(=O)O)CCc2ccccc21,train,5,0,1,104882 +neg,NEG-C001424,CC(C)(C)OC(=O)NC1CCN(C(c2cccc(F)c2)c2sc3ncnn3c2O)CC1,train,8,0,1,321496 +neg,NEG-C001425,CC(C)(C)OC(=O)NCCCC#Cc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O,train,8,0,1,356939 +neg,NEG-C001426,CC(C)(C)OC(=O)NCCCNC(=O)c1ccnc(OC2CCSC2)c1,train,5,0,1,477264 +neg,NEG-C001429,CC(C)(C)OC(=O)NC[C@@H](C(=O)O)c1ccccc1,train,5,0,1,74709 +neg,NEG-C001431,CC(C)(C)OC(=O)N[C@@H](C(=O)O)C1CCOCC1,train,8,0,1,33280 +neg,NEG-C001432,CC(C)(C)OC(=O)N[C@@H](C(=O)O)c1ccc2c(c1)OCO2,train,5,0,1,510458 +neg,NEG-C001433,CC(C)(C)OC(=O)N[C@@H](C(=O)O)c1cccc(F)c1,train,8,0,1,45295 +neg,NEG-C001434,CC(C)(C)OC(=O)N[C@@H](CC(=O)O)c1ccccc1,train,5,0,1,74724 +neg,NEG-C001437,CC(C)(C)OC(=O)N[C@@H](CO)Cc1c[nH]c2ccccc12,train,5,0,1,148331 +neg,NEG-C001438,CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccc(F)cc12)C(=O)O,train,8,0,1,137442 +neg,NEG-C001439,CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC(C(=O)NCC(=O)O)CC1,train,5,0,1,494316 +neg,NEG-C001440,CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC(C(=O)O)CC1,train,8,0,1,344400 +neg,NEG-C001441,CC(C)(C)OC(=O)N[C@@H](Cc1ccc(C#N)cc1)C(=O)O,train,8,0,1,99551 +neg,NEG-C001442,CC(C)(C)OC(=O)N[C@@H](Cc1ccc(O)c(F)c1)C(=O)O,train,5,0,1,71408 +neg,NEG-C001443,CC(C)(C)OC(=O)N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O,train,5,0,1,74893 +neg,NEG-C001445,CC(C)(C)OC(=O)N[C@@H](Cc1cccc(N)c1)C(=O)O,train,5,0,1,455223 +neg,NEG-C001446,CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC(C(=O)O)CC1,train,5,0,1,299064 +neg,NEG-C001447,CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)O,train,5,0,1,74694 +neg,NEG-C001449,CC(C)(C)OC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O,train,1,0,1,504686 +neg,NEG-C001450,CC(C)(C)OC(=O)N[C@H](C(=O)O)C1CCOCC1,train,5,0,1,33265 +neg,NEG-C001451,CC(C)(C)OC(=O)N[C@H](C(=O)O)c1ccc(O)cc1,train,5,0,1,48180 +neg,NEG-C001453,CC(C)(C)OC(=O)N[C@H](C(=O)O)c1ccccc1,train,5,0,1,47881 +neg,NEG-C001456,CC(C)(C)OC(=O)N[C@H](CC(=O)O)C1CCCCC1,train,5,0,1,511792 +neg,NEG-C001458,CC(C)(C)OC(=O)N[C@H](CC(=O)O)c1ccccc1,train,5,0,1,74719 +neg,NEG-C001459,CC(C)(C)OC(=O)N[C@H](CC1CCCC1)C(=O)O,train,5,0,1,53408 +neg,NEG-C001460,CC(C)(C)OC(=O)N[C@H](CC1CCCCC1)C(=O)O,train,8,0,1,511797 +neg,NEG-C001461,CC(C)(C)OC(=O)N[C@H](CCC(F)(F)F)C(=O)O,train,8,0,1,5138 +neg,NEG-C001463,CC(C)(C)OC(=O)N[C@H](CO)Cc1c[nH]c2ccccc12,train,4,0,1,148322 +neg,NEG-C001464,CC(C)(C)OC(=O)N[C@H](Cc1cccc(C#N)c1)C(=O)O,train,5,0,1,99546 +neg,NEG-C001466,CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4cccc(F)c4C3)CN2C1=O,train,16,0,1,415303 +neg,NEG-C001469,CC(C)(C)OC(=O)Nc1ccc(-c2cc(C(=O)NCCCCCCC(=O)NO)no2)cc1,train,8,0,1,345318 +neg,NEG-C001470,CC(C)(C)OC(=O)Nc1ccc(C(F)(F)C(=O)O)cc1,train,8,0,1,43096 +neg,NEG-C001471,CC(C)(C)OC(=O)Nc1ccc(C(N)CC(=O)O)cc1,train,5,0,1,455228 +neg,NEG-C001473,CC(C)(C)OC(=O)Nc1nc(=O)c2ncn(CC(=O)O)c2[nH]1,train,5,0,1,27987 +neg,NEG-C001474,CC(C)(C)OC(=O)[C@H](CCc1ccccc1)NC(=O)c1ccc(N)c(CCc2ccc(O)cc2)c1,train,5,0,1,403218 +neg,NEG-C001476,CC(C)(C)OC(=O)n1cc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c2ccccc21,train,8,0,1,408596 +neg,NEG-C001477,CC(C)(C)OC[C@H](NC(=O)OC(C)(C)C)C(=O)O,train,2,0,1,33923 +neg,NEG-C001478,CC(C)(C)Oc1ccc(C[C@H](NC(=O)OCc2ccccc2)C(=O)O)cc1,train,5,0,1,321105 +neg,NEG-C001479,CC(C)(C)S(=O)(=O)CC(=O)N1CCCC(c2n[nH]c(=O)o2)C1,train,5,0,1,52216 +neg,NEG-C001480,CC(C)(C)S(=O)(=O)NC1CCC(C(=O)Nc2ccc(C(F)(F)F)cn2)CC1,train,8,0,1,470840 +neg,NEG-C001481,CC(C)(C)S(=O)(=O)c1cc2c(Nc3ccc4scnc4c3)ccnc2cc1O,train,14,0,2,482085 +neg,NEG-C001482,CC(C)(C)S(=O)(=O)c1cc2c(Nc3ccc4scnc4c3)ccnc2cc1OCCOCCOCCOCCOCC(=O)Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O,train,4,0,1,421578 +neg,NEG-C001483,CC(C)(C)S(=O)(=O)c1cc2c(Nc3ccc4scnc4c3)ncnc2cc1OCCO,train,8,0,1,314016 +neg,NEG-C001484,CC(C)(C)S(=O)(=O)c1cc2c(Nc3ccc4scnc4c3)ncnc2cc1OCCOP(=O)(O)O,train,4,0,1,316064 +neg,NEG-C001485,CC(C)(C)S(=O)(=O)c1ccc(C(=O)O)s1,train,8,0,1,441510 +neg,NEG-C001488,CC(C)(C)Sc1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2ccc(OCc3ccc4ccccc4n3)cc12,train,16,0,1,413764 +neg,NEG-C001491,CC(C)(C)[C@H](NC(=O)c1ccc(N)c(Cl)c1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C#N)CC(=O)O,train,4,0,1,342827 +neg,NEG-C001493,CC(C)(C)[C@]1(O)C[C@@H]2OC(=O)C[C@@]23C(=O)O[C@@H]2OC(=O)[C@H](O)[C@]213,train,5,0,1,101713 +neg,NEG-C001495,CC(C)(C)c1[nH]cnc1C(=O)O,train,5,0,1,558317 +neg,NEG-C001496,CC(C)(C)c1[nH]ncc1C(=O)N1CCN(c2ncnc3sccc23)CC1,train,7,0,1,226469 +neg,NEG-C001498,CC(C)(C)c1cc(-c2cc(-c3ccc(C(=O)O)cc3)ccc2OCCO)ccc1N1CCCC1,train,2,0,1,403064 +neg,NEG-C001499,CC(C)(C)c1cc(/C=C(\C#N)C(N)=S)cc(C(C)(C)C)c1O,train,5,0,1,231464 +neg,NEG-C001500,CC(C)(C)c1cc(Br)cc([C@H](CC(=O)O)NC(=O)CNC(=O)c2cc(O)cc(NC3=NCC(O)CN3)c2)c1,train,8,0,1,387995 +neg,NEG-C001501,CC(C)(C)c1cc(C(=O)/C(C#N)=N\Nc2cccc(Cl)c2)no1,train,8,0,1,122771 +neg,NEG-C001502,CC(C)(C)c1cc(C(=O)Nc2cccc(C(=O)Nc3ccncc3)c2)n[nH]1,train,8,0,1,285344 +neg,NEG-C001503,CC(C)(C)c1cc(C(=O)Nc2nc3ccccc3s2)ccn1,train,6,0,1,168375 +neg,NEG-C001504,CC(C)(C)c1cc(C(=O)O)nn1Cc1cccnc1,train,8,0,1,68747 +neg,NEG-C001505,CC(C)(C)c1cc(C(C)(C)C)c(NC(=O)c2c[nH]c3ccccc3c2=O)cc1O,train,16,0,1,368614 +neg,NEG-C001506,CC(C)(C)c1cc(C=C(C#N)C#N)cc(Br)c1O,train,5,0,1,58535 +neg,NEG-C001507,CC(C)(C)c1cc(C=C(C#N)C#N)cc(C(C)(C)C)c1O,train,6,0,1,224245 +neg,NEG-C001508,CC(C)(C)c1cc(CC2SC(=O)NC2=O)cc(C(C)(C)C)c1O,train,8,0,1,234187 +neg,NEG-C001510,CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCOCC5)ccc34)cc2)no1,train,2,0,1,402872 +neg,NEG-C001511,CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc4[nH]c(=O)cnc34)cc2F)n(-c2cccc(F)c2)n1,train,8,0,1,390935 +neg,NEG-C001512,CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc4[nH]c(=O)cnc34)cc2F)n(-c2ccccc2)n1,train,8,0,1,391129 +neg,NEG-C001513,CC(C)(C)c1cc(NC(=O)c2ccc3nc(C4CC4)cn3n2)on1,train,4,0,1,177352 +neg,NEG-C001514,CC(C)(C)c1cc(NC(=O)c2ccnc(OCC3CC3)c2)on1,train,8,0,1,183325 +neg,NEG-C001517,CC(C)(C)c1cc(OC(=O)Cc2cccc3ccccc23)ccc1O,train,5,0,1,335087 +neg,NEG-C001519,CC(C)(C)c1ccc(-c2nc3nc(CNc4ccc(Br)cc4)cc(=O)n3[nH]2)cc1,train,4,0,1,333255 +neg,NEG-C001520,CC(C)(C)c1ccc(-c2nnc(NC(=O)c3cccs3)s2)cc1,train,8,0,1,168613 +neg,NEG-C001521,CC(C)(C)c1ccc(C(=O)N2CC(Nc3ccncn3)C2)cc1,train,8,0,1,475508 +neg,NEG-C001522,CC(C)(C)c1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)N2CCOCC2)cc1,train,5,0,1,547575 +neg,NEG-C001524,CC(C)(C)c1ccc(C(=O)NCC2(O)CSCCSC2)cc1,train,5,0,1,195179 +neg,NEG-C001525,CC(C)(C)c1ccc(C(=O)NCCC(O)c2cccc(Cl)c2)cc1,train,7,0,1,539707 +neg,NEG-C001526,CC(C)(C)c1ccc(C(=O)NCCC(O)c2cccs2)cc1,train,5,0,1,229681 +neg,NEG-C001528,CC(C)(C)c1ccc(C(=O)NN2C(=O)c3ccccc3C2=O)cc1,train,7,0,1,246278 +neg,NEG-C001530,CC(C)(C)c1ccc(C(=O)Nc2cc(-c3ccccn3)no2)cc1,train,5,0,1,249169 +neg,NEG-C001531,CC(C)(C)c1ccc(C(=O)Nc2cccc(-c3ccc4nncn4n3)c2)cc1,train,4,0,1,544988 +neg,NEG-C001532,CC(C)(C)c1ccc(C(=O)Nc2nnc(-c3ccco3)s2)cc1,train,4,0,1,167273 +neg,NEG-C001533,CC(C)(C)c1ccc(C2(NC(=O)CN3CCS(=O)(=O)CC3)CCCC2)cc1,train,5,0,1,326649 +neg,NEG-C001535,CC(C)(C)c1ccc(C2NC(=O)C(O)=C2C(=O)c2cccs2)cc1,train,8,0,1,250734 +neg,NEG-C001537,CC(C)(C)c1ccc(CN(Cc2cccc(OCC(=O)O)c2)S(=O)(=O)c2cccnc2)cc1,train,8,0,1,378804 +neg,NEG-C001539,CC(C)(C)c1ccc(Cn2nc(-c3ccc(Cl)cc3)cc2C(=O)NO)cc1,train,8,0,1,312260 +neg,NEG-C001541,CC(C)(C)c1ccc(NC(=O)CSc2nccc(=O)[nH]2)cc1,train,9,0,1,137969 +neg,NEG-C001542,CC(C)(C)c1ccc(NC(=O)N2CC(Cn3ccnn3)C2)cc1,train,8,0,1,190962 +neg,NEG-C001543,CC(C)(C)c1ccc(NC(=O)N2CC(N3CCNC(=O)C3)C2)cc1,train,5,0,1,235186 +neg,NEG-C001545,CC(C)(C)c1ccc(NC(=O)N2CCN(Cc3nnnn3-c3ccc(F)cc3)CC2)cc1,train,8,0,1,357591 +neg,NEG-C001547,CC(C)(C)c1ccc(NC(=O)NCC2CC(=O)N(c3ccccc3)C2)cc1,train,5,0,1,546117 +neg,NEG-C001548,CC(C)(C)c1ccc(NC(=O)NCC2CN(c3ccc(F)cc3)C(=O)O2)cc1,train,5,0,1,317222 +neg,NEG-C001549,CC(C)(C)c1ccc(OCC(=O)NNC(=O)C2CCCCC2)cc1,train,5,0,1,271252 +neg,NEG-C001551,CC(C)(C)c1ccc(OCCNC(=S)Nc2ccccc2)cc1,train,13,0,1,264601 +neg,NEG-C001552,CC(C)(C)c1ccc(Oc2nnnn2-c2ccc(C(N)=O)cc2)cc1,train,10,0,1,214990 +neg,NEG-C001554,CC(C)(C)c1ccc(S(=O)(=O)NC(=O)C2CC=CCC2)s1,train,6,0,1,109437 +neg,NEG-C001556,CC(C)(C)c1ccc(S(=O)(=O)NCC2(O)CCC2)cc1,train,5,0,1,113267 +neg,NEG-C001560,CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2cc[n+]([O-])cc2)cc1,train,10,0,1,332335 +neg,NEG-C001561,CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)cc1,train,5,0,1,178102 +neg,NEG-C001562,CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc3ccccc3c2)cc1,train,4,0,1,285632 +neg,NEG-C001564,CC(C)(C)c1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCCc2c[nH]c3ccccc23)cc1,train,5,0,1,370173 +neg,NEG-C001565,CC(C)(C)c1ccccc1OCC(=O)N/N=C/c1ccncc1,train,8,0,1,530541 +neg,NEG-C001566,CC(C)(C)c1ccccc1Oc1ncccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1,train,6,0,1,350613 +neg,NEG-C001567,CC(C)(C)c1cnc(CSc2cnc(NC(=O)C3CCNCC3)s2)o1,train,8,0,1,193285 +neg,NEG-C001568,CC(C)(C)c1cnc(NC(=O)NC2CC(O)C2(C)C)s1,train,8,0,1,455524 +neg,NEG-C001573,CC(C)(C)c1csc(NC(=O)C2C3CCC(O3)C2C(=O)O)n1,train,5,0,1,106062 +neg,NEG-C001575,CC(C)(C)c1csc(NC(=O)CS(=O)(=O)c2ccccc2)n1,train,8,0,1,99436 +neg,NEG-C001576,CC(C)(C)c1csc(NC(=O)CSc2nnc(N)s2)n1,train,8,0,1,16804 +neg,NEG-C001577,CC(C)(C)c1nc(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)c3ccccc23)c2c(N)nccn12,train,8,0,1,497338 +neg,NEG-C001578,CC(C)(C)c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)c(-c2ccnc(N)n2)s1,train,21,0,1,349001 +neg,NEG-C001580,CC(C)(C)c1nc2c3cc[nH]c(=O)c3c3cc(F)ccc3c2[nH]1,train,6,0,1,203674 +neg,NEG-C001585,CC(C)(C)c1ncsc1C(=O)O,train,5,0,1,435467 +neg,NEG-C001588,CC(C)(C)c1nnc(NC(=O)c2sccc2Br)s1,train,5,0,1,12380 +neg,NEG-C001589,CC(C)(C)c1nnc(SCC(=O)c2ccccc2)n(N)c1=O,train,4,0,1,100274 +neg,NEG-C001590,CC(C)(C)c1nnc2ccc(C(=O)O)cn12,train,5,0,1,14339 +neg,NEG-C001591,CC(C)(C)c1nsc(NC(=O)NCc2cccnc2)n1,train,7,0,1,47577 +neg,NEG-C001592,CC(C)(C)c1nsc(NC(=O)N[C@@H]2C=C[C@H](CO)C2)n1,train,5,0,1,51508 +neg,NEG-C001593,CC(C)(C)c1nsc(NC(=O)c2ccccc2Br)n1,train,8,0,1,41019 +neg,NEG-C001594,CC(C)(C)c1nsc(NCC2(O)CCCC2)n1,train,8,0,1,33063 +neg,NEG-C001595,CC(C)(C)c1ocnc1C(=O)O,train,5,0,1,435491 +neg,NEG-C001596,CC(C)(C)n1cc(C(=O)NC2(C(=O)O)CCCCCC2)cn1,train,8,0,1,464851 +neg,NEG-C001597,CC(C)(C)n1cc(C(=O)NS(=O)(=O)C2CCCOC2)cn1,train,8,0,1,52149 +neg,NEG-C001598,CC(C)(C)n1cc(CN(Cc2cn(CC(=O)O)nn2)Cc2cn(C(C)(C)C)nn2)nn1,train,8,0,1,272266 +neg,NEG-C001599,CC(C)(C)n1cc(CNC(=O)NCC2CCC2)c(=O)[nH]c1=O,train,8,0,1,460366 +neg,NEG-C001600,CC(C)(C)n1cc(NC(=O)N2CCS(=O)(=O)CC2)cn1,train,8,0,1,32684 +neg,NEG-C001601,CC(C)(C)n1nc(C2CCC(=O)C2)cc1NC(=O)OCc1ccccc1,train,3,0,1,484394 +neg,NEG-C001602,CC(C)(C)n1nc(Cc2ccccc2O)c2c(N)ncnc21,train,5,0,1,139853 +neg,NEG-C001604,CC(C)(C)n1nc2c(c1NC(=O)c1cccs1)CS(=O)(=O)C2,train,8,0,1,510264 +neg,NEG-C001606,CC(C)(C)n1ncc2c(=O)n(CC(=O)Nc3ccccc3C(F)(F)F)cnc21,train,8,0,1,472652 +neg,NEG-C001609,CC(C)(CC(=O)O)C(=O)O,train,6,0,1,428571 +neg,NEG-C001610,CC(C)(CC(=O)O)CC(=O)Nc1ccc2oc3c(c2c1)CCCC3,train,8,0,1,263432 +neg,NEG-C001612,CC(C)(CC(=O)O)CC(=O)O,train,8,0,1,431802 +neg,NEG-C001613,CC(C)(CC(N)=O)NC(=O)c1ccc(C(=O)O)cc1,train,5,0,1,45587 +neg,NEG-C001615,CC(C)(CCC(=O)O)NC(=O)COc1ccc([N+](=O)[O-])cc1,train,8,0,1,454749 +neg,NEG-C001618,CC(C)(CNC(=O)CCNS(=O)(=O)c1ccc2ccccc2c1)C(=O)O,train,8,0,1,530876 +neg,NEG-C001619,CC(C)(CNC(=O)c1cccc(F)c1)CNC(=O)c1cccc(F)c1,train,6,0,1,251527 +neg,NEG-C001620,CC(C)(CNC(=O)c1ccccc1F)CNC(=O)c1ccccc1F,train,5,0,1,251520 +neg,NEG-C001621,CC(C)(CNS(=O)(=O)CCC(F)(F)F)c1ccsc1,train,8,0,1,17229 +neg,NEG-C001623,CC(C)(CO)C(O)C(=O)NCCCO,train,13,0,1,443566 +neg,NEG-C001625,CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO,train,5,0,1,347393 +neg,NEG-C001626,CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)O,train,23,0,1,443411 +neg,NEG-C001627,CC(C)(CO)[C@@H](O)C(=O)NCCCO,train,13,0,1,443561 +neg,NEG-C001628,CC(C)(CO)c1cc2cc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)c(F)cc2n1C[C@@H](O)CO,train,10,0,1,385622 +neg,NEG-C001629,CC(C)(COCc1ccccc1)NC(=O)Nc1ccc(=O)n(Cc2ccccc2)c1,train,4,0,1,368048 +neg,NEG-C001630,CC(C)(C[C@@](O)(Cc1cc2ccncc2[nH]1)C(F)(F)F)c1cc(F)ccc1O,train,5,0,1,482402 +neg,NEG-C001631,CC(C)(C[C@H]1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(-c3cc(F)cc(OC(F)F)c3)ccc2O1)C(=O)O,train,8,0,1,390956 +neg,NEG-C001632,CC(C)(Cc1c[nH]c2ccc(Cl)cc12)NCCOc1ccccc1OCC1CC1,train,5,0,1,369245 +neg,NEG-C001633,CC(C)(Cc1ccccc1Cl)NC(=O)Cn1ccc(C(=O)O)n1,train,5,0,1,462366 +neg,NEG-C001637,CC(C)(N)CC(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)C1=O,train,7,0,1,497819 +neg,NEG-C001638,CC(C)(NC(=O)C(F)(F)F)C(=O)N1CCC(O)(Cc2ccccn2)CC1,train,8,0,1,186121 +neg,NEG-C001639,CC(C)(NC(=O)C1CSc2ccccc21)C(=O)O,train,8,0,1,44533 +neg,NEG-C001641,CC(C)(NC(=O)Nc1ccccc1)C(=O)O,train,5,0,1,15728 +neg,NEG-C001642,CC(C)(NC(=O)c1ccc(C(=O)O)cn1)C(N)=O,train,8,0,1,504432 +neg,NEG-C001643,CC(C)(NC(=O)c1ccc(C(F)F)c(F)c1)C1CCOCC1,train,8,0,1,463152 +neg,NEG-C001645,CC(C)(NC(=O)c1cccc(OCc2cccnc2)c1)C(=O)O,train,7,0,1,171580 +neg,NEG-C001647,CC(C)(NS(=O)(=O)c1ccc2c(Cl)cnc(N=C(N)N)c2c1)C(=O)O,train,5,0,1,65434 +neg,NEG-C001649,CC(C)(NS(C)(=O)=O)C(=O)N1CCC2(CCCC2)CC1,train,5,0,1,511819 +neg,NEG-C001650,CC(C)(NS(C)(=O)=O)C(=O)NCC(c1cccs1)N1CCOCC1,train,8,0,1,515177 +neg,NEG-C001651,CC(C)(Nc1ccc(Cl)cc1)C(=O)O,train,7,0,1,2374 +neg,NEG-C001652,CC(C)(O)/C=C1/C(=O)C(C)(C)C(=O)C(C)(C)C1(O)O[C@@H]1O[C@H](COC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O,train,5,0,1,396031 +neg,NEG-C001654,CC(C)(O)C(C)(C)NC(=O)Cc1noc2ccccc12,train,5,0,1,105768 +neg,NEG-C001655,CC(C)(O)C(C)(C)NC(=O)c1ccc(-n2cncn2)nc1,train,8,0,1,510762 +neg,NEG-C001657,CC(C)(O)C1CC=C(C(=O)OC[C@H]2O[C@@H](Oc3cc(C(=O)O)cc(O)c3O)[C@H](O)[C@@H](O)[C@@H]2O)CC1,train,6,0,1,359412 +neg,NEG-C001660,CC(C)(O)C1CCCN1C(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1,train,5,0,1,139058 +neg,NEG-C001661,CC(C)(O)C1Oc2cc3c(cc2C1O)C(=O)CC(c1ccc(O)cc1)O3,train,5,0,1,283982 +neg,NEG-C001662,CC(C)(O)CC(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)c21,train,8,0,1,384438 +neg,NEG-C001663,CC(C)(O)CC(O)c1ccc(O)c2c(=O)c3c(O)c4c(cc3oc12)OC1OC=CC41O,train,8,0,1,332206 +neg,NEG-C001666,CC(C)(O)CCc1ccc(O)c2c(=O)c3c(O)c4c(cc3oc12)OC1OC=CC41O,train,5,0,1,332196 +neg,NEG-C001667,CC(C)(O)CNC(=O)c1ccc(Cl)c2occc12,train,5,0,1,41317 +neg,NEG-C001668,CC(C)(O)CNS(=O)(=O)c1ccc(C#N)cc1NCc1ccn[nH]1,train,8,0,1,104092 +neg,NEG-C001669,CC(C)(O)CNc1nc(Nc2ccnc(C(F)(F)F)c2)nc(-c2cccc(C(F)(F)F)n2)n1,train,26,0,2,243327 +neg,NEG-C001670,CC(C)(O)CNc1ncc(-c2ccnc(Nc3ccnc(Cl)c3)n2)c(CC2CC2)n1,train,5,0,1,316963 +neg,NEG-C001672,CC(C)(O)[C@@H]1[C@H]2OC(=O)[C@@H]1[C@]1(O)C[C@H]3O[C@]34C(=O)O[C@H]2[C@]14C,train,8,0,1,101695 +neg,NEG-C001673,CC(C)(O)[C@H](F)CNC(=O)c1cnc(Cl)cc1Cl,train,8,0,1,13956 +neg,NEG-C001674,CC(C)(O)[C@H](O)Cc1cc2ccc(=O)oc2cc1O,train,8,0,1,67738 +neg,NEG-C001675,CC(C)(O)c1cc(Nc2cc(Oc3cn(C4CC4)nc3C3CCOCC3)ccn2)ccn1,train,5,0,1,369599 +neg,NEG-C001676,CC(C)(O)c1ccc2c(c1)C(=O)C[C@H]1[C@](C)(C(=O)O)CCC[C@]21C,train,5,0,1,297276 +neg,NEG-C001677,CC(C)(O)c1ccc2c(c1)C(O)CC1C(C)(C(=O)O)CCCC21C,train,5,0,1,299745 +neg,NEG-C001679,CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1,train,11,0,1,555229 +neg,NEG-C001681,CC(C)(O)c1nc(-c2cccc(CNC(=O)c3cnc(-c4ccccn4)nc3)c2)no1,train,8,0,1,332069 +neg,NEG-C001682,CC(C)(OCc1nn(Cc2ccccc2)c2ccccc12)C(=O)O,train,3,0,1,252580 +neg,NEG-C001683,CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(OC(=O)/C=C/c1ccc(O)cc1)C(=O)OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,train,5,0,1,413104 +neg,NEG-C001686,CC(C)(Oc1cc2c(cc1-c1cncc(C#N)c1)CCO2)C(=O)O,train,5,0,1,204307 +neg,NEG-C001687,CC(C)(Oc1ccc(Br)cc1)C(=O)Nc1cccnc1,train,5,0,1,512856 +neg,NEG-C001688,CC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)O,train,20,0,1,161503 +neg,NEG-C001691,CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(=O)O,train,13,0,1,251455 +neg,NEG-C001692,CC(C)(Oc1ccc(Cl)cc1)C(=O)NCC(O)c1ccc(-c2ccsc2)o1,train,5,0,1,538232 +neg,NEG-C001693,CC(C)(Oc1ccc(Cl)cc1)C(=O)NCCC(O)c1ccco1,train,5,0,1,178785 +neg,NEG-C001694,CC(C)(Oc1ccc(Cl)cc1)C(=O)NCCCn1ccnc1,train,5,0,1,141305 +neg,NEG-C001695,CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1ccc(OCc2ccc(C#N)cc2)cc1,train,5,0,1,493523 +neg,NEG-C001696,CC(C)(Oc1ccc(Cl)cc1)C(=O)O,train,18,0,1,1207 +neg,NEG-C001699,CC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(OC(=O)CCC(=O)O)c(C(C)(C)C)c1,train,5,0,1,555395 +neg,NEG-C001700,CC(C)(Sc1ccc(CCN(CCCCC2CCCCC2)C(=O)NC2CCCCC2)cc1)C(=O)O,train,8,0,1,404546 +neg,NEG-C001701,CC(C)(Sc1ccncc1-c1ccc(C#N)c2ccccc12)C(=O)O,train,5,0,1,275448 +neg,NEG-C001702,CC(C)(c1ccccc1)c1nnc(NC(=O)C2CC23CCNCC3)s1,train,4,0,1,265824 +neg,NEG-C001703,CC(C)(c1ccccc1)c1nnc(NC(=O)N2CCCC(CO)C2)s1,train,8,0,1,231487 +neg,NEG-C001706,CC(C)/C=C1\NC(=O)C(C(C)C)n2c1nc1c(c2=O)C=CC=CO1,train,4,0,1,221130 +neg,NEG-C001708,CC(C)=CC1C(C(=O)NC2CC(C(=O)O)C2)C1(C)C,train,8,0,1,113184 +neg,NEG-C001710,CC(C)=CCC/C(=C/CC/C(C)=C/CC/C(C)=C/CO)C(=O)O,train,2,0,1,301932 +neg,NEG-C001712,CC(C)=CCC/C(C)=C/CC/C(C)=C/Cc1c(O)c(Cl)c(C)c(C=O)c1O,train,8,0,1,359508 +neg,NEG-C001714,CC(C)=CCC/C(C)=C/CC/C(C)=C/Cc1c(O)cc2c(c1O)CN(C(CCC(=O)O)C(=O)O)C2=O,train,5,0,1,400621 +neg,NEG-C001718,CC(C)=CCC/C(C)=C/CO[C@@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,train,5,0,1,327468 +neg,NEG-C001719,CC(C)=CCC/C(C)=C/COc1ccc2oc3cc(O)cc(O)c3c(=O)c2c1,train,8,0,1,354239 +neg,NEG-C001720,CC(C)=CCC/C(C)=C/Cc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)C1=C[C@@H]3C[C@H]4C(C)(C)O[C@@](C/C=C(/C)C(=O)O)(C3=O)[C@@]14O2,train,8,0,1,417968 +neg,NEG-C001721,CC(C)=CCC/C(C)=C/Cc1c(O)cc(O)c2c1OC(c1ccccc1)CC2=O,train,6,0,1,379321 +neg,NEG-C001722,CC(C)=CCC/C(C)=C/Cc1c(O)cc2c(c1O)C(=O)CC(c1ccc(O)c(O)c1)O2,train,5,0,1,550572 +neg,NEG-C001723,CC(C)=CCC/C(C)=C/Cc1c(O)cc2c(c1O)C(=O)[C@H](O)[C@@H](c1ccc(O)cc1)O2,train,5,0,1,550562 +neg,NEG-C001724,CC(C)=CCC/C(C)=C/Cc1c(O)ccc(C(=O)/C=C/c2ccc(O)cc2)c1O,train,8,0,1,379337 +neg,NEG-C001726,CC(C)=CCC/C(C)=C/Cc1cc(-c2coc3cc(O)ccc3c2=O)ccc1O,train,8,0,1,377748 +neg,NEG-C001727,CC(C)=CCC/C(C)=C/Cc1cc2ccc(=O)oc2cc1O,train,5,0,1,479966 +neg,NEG-C001729,CC(C)=CCC/C(C)=C/Cc1ccc(O)c(C(=O)c2c(O)cc(C=O)cc2C(=O)O)c1O,train,5,0,1,377958 +neg,NEG-C001730,CC(C)=CCC1(CC=C(C)C)C(=O)C(O)=C(O)C1=O,train,8,0,1,107551 +neg,NEG-C001731,CC(C)=CCC1=C(O)c2ccccc2C(=O)C1=O,train,13,0,1,456688 +neg,NEG-C001732,CC(C)=CCCC1(C)C=Cc2c(c(C)cc3c2[nH]c2ccccc23)O1,train,3,0,1,547274 +neg,NEG-C001733,CC(C)=CCCC1(C)Oc2cc3c(c4c2C2C(O4)C(C)(O)CCC21)CN(C(CCC(=O)O)C(=O)O)C3=O,train,5,0,1,400177 +neg,NEG-C001734,CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)C[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C,train,4,0,1,556303 +neg,NEG-C001735,CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C,train,3,0,1,426646 +neg,NEG-C001736,CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2OC[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C,train,3,0,1,426637 +neg,NEG-C001737,CC(C)=CCC[C@]1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1)O[C@]12C(=C[C@@H]4C[C@H]1C(C)(C)O[C@@]2(C/C=C(/C)C(=O)O)C4=O)C3=O,train,4,0,1,555732 +neg,NEG-C001738,CC(C)=CCNc1ncnc2nc[nH]c12,train,5,0,1,3381 +neg,NEG-C001740,CC(C)=CCOc1c2occc2cc2ccc(=O)oc12,train,8,0,1,121948 +neg,NEG-C001741,CC(C)=CCOc1ccc(/C=C/C(=O)c2ccc(OCC=C(C)C)cc2OCC(=O)O)cc1,train,16,0,1,394206 +neg,NEG-C001744,CC(C)=CCc1c(-c2ccc(O)cc2O)oc2c(CC=C(C)C)c(O)cc(O)c2c1=O,train,13,0,1,377818 +neg,NEG-C001745,CC(C)=CCc1c(-c2ccc(O)cc2O)oc2c([C@H]3C=C(C)C[C@@H](c4ccc(O)cc4O)[C@@H]3C(=O)c3ccc(O)cc3O)c(O)cc(O)c2c1=O,train,8,0,1,419439 +neg,NEG-C001746,CC(C)=CCc1c(-c2ccc(O)cc2O)oc2c3c(cc(O)c2c1=O)OC(C)(C)C=C3,train,8,0,1,376352 +neg,NEG-C001749,CC(C)=CCc1c(O)c(CC=C(C)C)c2oc3c(O)ccc(O)c3c(=O)c2c1O,train,6,0,1,354292 +neg,NEG-C001750,CC(C)=CCc1c(O)c(CC=C(C)C)c2oc3c(O)cccc3c(=O)c2c1O,train,6,0,1,354252 +neg,NEG-C001751,CC(C)=CCc1c(O)c(CC=C(C)C)c2occ(-c3ccc(O)c(O)c3)c(=O)c2c1O,train,4,0,1,377861 +neg,NEG-C001753,CC(C)=CCc1c(O)c(CC=C(C)C)c2occ(-c3ccc(O)cc3O)c(=O)c2c1O,train,6,0,1,377842 +neg,NEG-C001755,CC(C)=CCc1c(O)cc(O)c2c(=O)c(-c3ccc(O)cc3)coc12,train,6,0,1,278861 +neg,NEG-C001756,CC(C)=CCc1c(O)cc(O)c2c(=O)c(-c3ccc(O)cc3O)coc12,train,8,0,1,537864 +neg,NEG-C001757,CC(C)=CCc1c(O)cc(O)c2c(=O)c(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(-c3ccc(O)cc3)oc12,train,8,0,1,386516 +neg,NEG-C001758,CC(C)=CCc1c(O)cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc12,train,6,0,1,278867 +neg,NEG-C001759,CC(C)=CCc1c(O)cc(O)c2c1OC(c1ccccc1)CC2=O,train,4,0,1,283903 +neg,NEG-C001760,CC(C)=CCc1c(O)cc(O)c2c1O[C@@H](c1ccc(O)cc1)[C@H](O)C2=O,train,5,0,1,283967 +neg,NEG-C001761,CC(C)=CCc1c(O)cc(O)c2c1O[C@H](c1ccc(O)cc1)CC2=O,train,8,0,1,283946 +neg,NEG-C001762,CC(C)=CCc1c(O)cc2oc3cc(C)cc(O)c3c2c1C,train,5,0,1,534098 +neg,NEG-C001764,CC(C)=CCc1c(O)cc2occ(-c3ccc(O)cc3)c(=O)c2c1O,train,6,0,1,278855 +neg,NEG-C001765,CC(C)=CCc1c(O)ccc(-c2coc3cc(O)cc(O)c3c2=O)c1O,train,4,0,1,537859 +neg,NEG-C001767,CC(C)=CCc1c(O)ccc(C(=O)CCc2ccc(O)cc2)c1O,train,8,0,1,288326 +neg,NEG-C001769,CC(C)=CCc1c(O)ccc2c1OC[C@H](c1ccc(O)cc1O)C2,train,5,0,1,288321 +neg,NEG-C001770,CC(C)=CCc1c(O)ccc2c1O[C@H](c1ccc(O)cc1)CC2=O,train,8,0,1,283859 +neg,NEG-C001771,CC(C)=CCc1c(O)ccc2ccc(=O)oc12,train,8,0,1,62381 +neg,NEG-C001772,CC(C)=CCc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c2c(=O)c(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(-c3ccc(O)cc3)oc12,train,8,0,1,410827 +neg,NEG-C001775,CC(C)=CCc1c2c(c(O)c3c1OC1Oc4cc(O)ccc4C1(O)C3=O)C=CC(C)(C)O2,train,5,0,1,376425 +neg,NEG-C001776,CC(C)=CCc1c2c(c(O)c3c1O[C@]14C(=C[C@@H]5C[C@H]1C(C)(C)O[C@@]4(C/C=C(/C)C(=O)O)C5=O)C3=O)C=CC(C)(C)O2,train,5,0,1,554636 +neg,NEG-C001780,CC(C)=CCc1cc(-c2coc3c(CC=C(C)C)c(O)cc(O)c3c2=O)ccc1O,train,5,0,1,377797 +neg,NEG-C001782,CC(C)=CCc1cc(-c2coc3cc(O)cc(O)c3c2=O)cc(O)c1O,train,6,0,1,537853 +neg,NEG-C001783,CC(C)=CCc1cc(-c2coc3cc(O)ccc3c2=O)ccc1O,train,7,0,1,278772 +neg,NEG-C001784,CC(C)=CCc1cc(C(=O)/C=C/c2ccc(O)cc2)c(O)cc1O,train,8,0,1,283922 +neg,NEG-C001785,CC(C)=CCc1cc(C(=O)O)cc(CCC(C)C(=O)/C=C/C(C)(C)O)c1O,train,5,0,1,345597 +neg,NEG-C001786,CC(C)=CCc1cc(C2CC(=O)c3c(O)cc(O)cc3O2)ccc1O,train,8,0,1,283938 +neg,NEG-C001787,CC(C)=CCc1cc(C2CC(=O)c3ccc(O)cc3O2)ccc1O,train,5,0,1,283907 +neg,NEG-C001788,CC(C)=CCc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(CC=C(C)C)c1C(O)C(=O)O,train,5,0,1,372306 +neg,NEG-C001789,CC(C)=CCc1cc(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,train,5,0,1,346230 +neg,NEG-C001791,CC(C)=CCc1cc2c(=O)cc(-c3ccc(O)cc3)oc2cc1O,train,5,0,1,278779 +neg,NEG-C001792,CC(C)=CCc1cc2c(cc1O)O[C@H](c1ccc(O)cc1)CC2=O,train,8,0,1,283851 +neg,NEG-C001793,CC(C)=CCc1cc2c(cc1O)oc(=O)c1c3ccc(O)cc3oc21,train,8,0,1,275929 +neg,NEG-C001794,CC(C)=CCc1cc2ccc(=O)oc2cc1O,train,8,0,1,62345 +neg,NEG-C001795,CC(C)=CCc1ccc(Oc2c(O)cc(C)cc2CO)c(C(=O)O)c1O,train,8,0,1,288380 +neg,NEG-C001796,CC(C)=C[C@@H]1CO[C@]23C[C@]4(CO2)[C@H](CC[C@@H]2[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](COS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](CO)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]24C)[C@H]3[C@@]1(C)O,train,4,0,1,422993 +neg,NEG-C001799,CC(C)C(=O)N1CCC(C(=O)N(CC(=O)O)Cc2ccccc2)CC1,train,8,0,1,268496 +neg,NEG-C001801,CC(C)C(=O)N1CCC(C(=O)O)CC1,train,7,0,1,5677 +neg,NEG-C001803,CC(C)C(=O)N1CCCC1C(=O)O,train,8,0,1,442895 +neg,NEG-C001806,CC(C)C(=O)N1CCCN(C(=O)c2cccc(C(=O)O)c2)CC1,train,8,0,1,187029 +neg,NEG-C001808,CC(C)C(=O)N1CCCc2ccc(NC(=O)c3ccco3)cc21,train,4,0,1,217386 +neg,NEG-C001810,CC(C)C(=O)N1CCN(C(=O)Nc2ccccc2C(F)(F)F)CC1,train,5,0,1,141614 +neg,NEG-C001813,CC(C)C(=O)NC(=S)Nc1cccc(Cl)c1N1CCCCC1,train,4,0,1,147763 +neg,NEG-C001815,CC(C)C(=O)NC(Cc1ccccc1)c1nc2ccccc2[nH]1,train,13,0,1,255583 +neg,NEG-C001817,CC(C)C(=O)NCC(c1ccccc1Cl)c1c[nH]c2ccccc12,train,13,0,1,538655 +neg,NEG-C001818,CC(C)C(=O)NCCNC(=O)C1CCCN(C(=O)Nc2ccccc2F)C1,train,8,0,1,269982 +neg,NEG-C001819,CC(C)C(=O)Nc1c(-c2ccccc2)c(=O)c2ccccc2n1C,train,6,0,1,282258 +neg,NEG-C001821,CC(C)C(=O)Nc1cc(C(=O)NCc2ccccc2)ccn1,train,5,0,1,175275 +neg,NEG-C001822,CC(C)C(=O)Nc1cc(C(=O)O)c(F)cc1F,train,8,0,1,11313 +neg,NEG-C001825,CC(C)C(=O)Nc1ccc(C(=O)NCCNC(=O)CCC2CCCCC2)cc1,train,4,0,1,491320 +neg,NEG-C001827,CC(C)C(=O)Nc1ccc(Cl)c(C(=O)O)c1,train,5,0,1,12647 +neg,NEG-C001828,CC(C)C(=O)Nc1ccc(NC(=O)N2CCN(Cc3nccn3C)CC2)cc1,train,5,0,1,299565 +neg,NEG-C001829,CC(C)C(=O)Nc1ccc(S(=O)(=O)NCCCN2CCOC(c3ccccc3)C2)cc1,train,6,0,1,359608 +neg,NEG-C001831,CC(C)C(=O)Nc1cccc(C(=O)OCc2ccc(Cl)c(Cl)c2)c1,train,8,0,1,205570 +neg,NEG-C001835,CC(C)C(=O)Nc1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1,train,5,0,1,452559 +neg,NEG-C001840,CC(C)C(=O)Nc1ncc(Cc2cccc(Cl)c2Cl)s1,train,5,0,1,60246 +neg,NEG-C001841,CC(C)C(=O)Nc1ncccc1C(=O)NC1CN(C(=O)OC(C)(C)C)C1,train,8,0,1,235410 +neg,NEG-C001842,CC(C)C(=O)OC(C(=O)O)C(OC(=O)/C=C/c1ccc(O)c(O)c1)C(OC(=O)/C=C/c1ccc(O)c(O)c1)C(OC(=O)/C=C/c1ccc(O)c(O)c1)C(=O)O,train,7,0,1,417139 +neg,NEG-C001844,CC(C)C(=O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@](C)(F)[C@@H]1OC(=O)C(C)C,train,5,0,1,531638 +neg,NEG-C001845,CC(C)C(=O)OC[C@H]1O[C@@H](n2ccc(NO)nc2=O)[C@H](O)[C@@H]1O,train,16,0,1,452578 +neg,NEG-C001847,CC(C)C(=O)c1c(O)cc(O)c2c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)C2C(C)C,train,6,0,1,370810 +neg,NEG-C001848,CC(C)C(=O)c1cn(CC(=O)COc2ccc(Oc3ccccc3)cc2)c2ccc(C(=O)O)cc12,train,5,0,1,552864 +neg,NEG-C001849,CC(C)C(C#N)O[C@@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,train,4,0,1,154743 +neg,NEG-C001850,CC(C)C(C(=O)N1CCC(C)(C(=O)O)C1)N1C(=O)c2ccccc2C1=O,train,8,0,1,259343 +neg,NEG-C001851,CC(C)C(C(=O)N1CCCC1C(=O)O)N(C)C(=O)C(O)Cc1ccccc1,train,8,0,1,299056 +neg,NEG-C001852,CC(C)C(C(=O)NC(Cc1ccccc1)c1nc2ccccc2[nH]1)N1Cc2ccccc2C1=O,train,12,0,1,398444 +neg,NEG-C001854,CC(C)C(C(=O)Nc1nccs1)c1ccc(Cl)cc1,train,5,0,1,63036 +neg,NEG-C001855,CC(C)C(C(=O)O)N1C(=O)/C(=C\c2ccc(Br)cc2)SC1=S,train,5,0,1,86692 +neg,NEG-C001857,CC(C)C(C(=O)O)N1CCCC1=O,train,3,0,1,442891 +neg,NEG-C001859,CC(C)C(C(=O)O)c1ncn[nH]1,train,5,0,1,431271 +neg,NEG-C001860,CC(C)C(C(=O)O)n1ccnc1,train,5,0,1,558323 +neg,NEG-C001861,CC(C)C(C(=O)O)n1cnc2cc(F)c(F)cc21,train,8,0,1,23561 +neg,NEG-C001862,CC(C)C(C(=O)O)n1cnc2ccccc21,train,8,0,1,449813 +neg,NEG-C001863,CC(C)C(C)(C)NC(=O)CN1Cc2c(cnn2-c2ccccc2)C1=O,train,5,0,1,264907 +neg,NEG-C001864,CC(C)C(C)(C)S(=O)(=O)Cc1cc(C(F)(F)F)nn1C,train,5,0,1,31940 +neg,NEG-C001865,CC(C)C(C)(NC(=O)c1cccnc1)C(=O)O,train,8,0,1,29288 +neg,NEG-C001866,CC(C)C(C)(O)CNS(=O)(=O)c1cnn(CC(=O)O)c1,train,8,0,1,18738 +neg,NEG-C001867,CC(C)C(C)C(=O)NC1(C(=O)O)CCC1,train,8,0,1,18851 +neg,NEG-C001871,CC(C)C(Cn1ccnn1)NC(=O)Cn1ccc2ccccc21,train,8,0,1,184346 +neg,NEG-C001872,CC(C)C(NC(=O)C1CCC(CNS(=O)(=O)c2ccc(Cl)cc2)CC1)C(=O)N1CCCCC1,train,4,0,1,372439 +neg,NEG-C001874,CC(C)C(NC(=O)Cc1c[nH]c2ccccc12)c1nnc2ccccn12,train,5,0,1,285258 +neg,NEG-C001875,CC(C)C(NC(=O)N1CCN(c2ccccc2)CC1)C(=O)Nc1ccc(O)cc1,train,5,0,1,343419 +neg,NEG-C001876,CC(C)C(NC(=O)N1CCN(c2ncccn2)CC1)C(=O)O,train,5,0,1,77292 +neg,NEG-C001877,CC(C)C(NC(=O)[C@H]1CCCC(=O)N1)c1nnc2ccccn12,train,5,0,1,146367 +neg,NEG-C001878,CC(C)C(NC(=O)c1cc2ccccc2cc1O)C(=O)O,train,5,0,1,132748 +neg,NEG-C001879,CC(C)C(NC(=O)c1ccc(C(=O)O)cn1)c1nc2ccccc2[nH]1,train,8,0,1,529209 +neg,NEG-C001882,CC(C)C(NC(=O)c1cccc(=O)n1C)c1nc(C2CC2)no1,train,8,0,1,143561 +neg,NEG-C001885,CC(C)C(NC(=O)c1ccccc1-n1cnnn1)c1nc2ccccc2n1C(C)C,train,8,0,1,340201 +neg,NEG-C001886,CC(C)C(NC(=O)c1cccs1)c1nnc(SCC(=O)Nc2nc3ccccc3s2)n1C,train,8,0,1,314247 +neg,NEG-C001888,CC(C)C(NC(=O)c1csc(C2CC2)n1)c1nn[nH]n1,train,8,0,1,450509 +neg,NEG-C001890,CC(C)C(O)(CO)CCO[C@@H]1O[C@H](CO[C@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,train,5,0,1,532232 +neg,NEG-C001891,CC(C)C(O)CCCCCC1OCC2=C1C(=O)OC2,train,5,0,1,114178 +neg,NEG-C001892,CC(C)C(Oc1ccc(Br)cc1)c1noc(Cn2cnnn2)n1,train,5,0,1,62766 +neg,NEG-C001893,CC(C)C/C(=N\NC(=O)C1CC1c1ccccc1)c1ccccc1,train,5,0,1,317348 +neg,NEG-C001894,CC(C)C1(C(=O)O)CCN(S(=O)(=O)c2cccs2)C1,train,8,0,1,31018 +neg,NEG-C001895,CC(C)C1(C(=O)O)CNC(=O)C1,train,5,0,1,501639 +neg,NEG-C001896,CC(C)C1(CNC(=O)Nc2cc(=O)n(C)cc2Br)CC1,train,5,0,1,75009 +neg,NEG-C001897,CC(C)C1(O)NC(=O)C(CC2(O)c3ccccc3N3C(=O)C(C)(C)NC32)n2c1nc1ccccc1c2=O,train,5,0,1,392833 +neg,NEG-C001898,CC(C)C1=CC2=CCC3[C@](C)(CCC[C@@]3(C)C(=O)O)C2CC1=O,train,3,0,1,540713 +neg,NEG-C001899,CC(C)C1C(=O)NCCN1C(=O)Cn1cnnn1,train,4,0,1,5421 +neg,NEG-C001900,CC(C)C1C(=O)NCCN1C(=O)Nc1ccc(C(F)(F)F)nc1,train,8,0,1,454506 +neg,NEG-C001901,CC(C)C1CC(CC(=O)NS(=O)(=O)c2cnn3c2OCCC3)CCO1,train,8,0,1,153668 +neg,NEG-C001902,CC(C)C1CC(NC(=O)c2[nH]ncc2C(F)(F)F)C1,train,8,0,1,29044 +neg,NEG-C001903,CC(C)C1CCC(C(=O)NCCc2nnc3c(=O)[nH]ccn23)CC1,train,5,0,1,194960 +neg,NEG-C001905,CC(C)C1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)CO)CC1,train,5,0,1,491335 +neg,NEG-C001907,CC(C)C1CCC(C(=O)N[C@H](Cc2ccccc2)C(=O)Nc2cnn(C)c2)CC1,train,5,0,1,360097 +neg,NEG-C001908,CC(C)C1CCC(C(=O)N[C@H](Cc2ccccc2)C(=O)Nc2nncs2)CC1,train,8,0,1,324220 +neg,NEG-C001910,CC(C)C1CCC(CO)=CC1/C=C(\CO)C(=O)OCC1(O)CCC(C(C)C)C2C=C(C(=O)O)COC(=O)C21,train,8,0,1,404303 +neg,NEG-C001913,CC(C)C1CN(C(C)C(=O)NCc2ccc(C(=O)O)cc2)CCO1,train,5,0,1,234853 +neg,NEG-C001914,CC(C)C1NC(=O)C(CC2(O)c3ccccc3N3C(=O)C(Cc4ccccc4)NC32)NC1=O,train,5,0,1,378956 +neg,NEG-C001916,CC(C)CC(=O)C(=O)O,train,2,0,1,557390 +neg,NEG-C001917,CC(C)CC(=O)N1CCc2cc(CNC(=O)c3ccnn3C)ccc21,train,8,0,2,265224 +neg,NEG-C001918,CC(C)CC(=O)NC(=S)Nc1ccc2c3c(cccc13)CC2,train,5,0,1,218200 +neg,NEG-C001920,CC(C)CC(=O)NCC(c1ccccc1Cl)c1c[nH]c2ccccc12,train,5,0,1,542376 +neg,NEG-C001922,CC(C)CC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1,train,5,0,1,463515 +neg,NEG-C001923,CC(C)CC(=O)Nc1ccc(NC(=O)c2cc3ccccc3o2)cc1,train,5,0,1,538412 +neg,NEG-C001925,CC(C)CC(=O)Nc1cccc(-c2nn3cnnc3s2)c1,train,8,0,1,64585 +neg,NEG-C001928,CC(C)CC(=O)Nc1nc(-c2ccc(Br)cc2)ns1,train,17,0,1,41035 +neg,NEG-C001930,CC(C)CC(=O)c1c(O)cc(O)cc1O,train,8,0,1,504620 +neg,NEG-C001931,CC(C)CC(=O)c1c(O)cc2c(c1O)C(CC(C)C)C1=C(O2)C(C)(C)C(=O)C(C)(C)C1=O,train,5,0,1,388949 +neg,NEG-C001933,CC(C)CC(C(=O)N1CCc2[nH]c3ccccc3c2C1)N1Cc2ccccc2C1=O,train,5,0,1,495076 +neg,NEG-C001934,CC(C)CC(C(=O)NCCCc1nc2ccccc2[nH]1)N1Cc2ccccc2C1=O,train,8,0,1,368848 +neg,NEG-C001935,CC(C)CC(C(=O)NCc1nc2ccccc2[nH]1)n1cccc1,train,7,0,1,475479 +neg,NEG-C001938,CC(C)CC(C(=O)Nc1ccc2ccccc2c1)N1C(=O)c2ccccc2C1=O,train,7,0,1,548724 +neg,NEG-C001939,CC(C)CC(C(=O)Nc1cccc(-c2ncn[nH]2)c1)n1cccc1,train,8,0,1,222016 +neg,NEG-C001940,CC(C)CC(C(=O)Nc1n[nH]c(-c2cccs2)n1)n1cccc1,train,8,0,1,140405 +neg,NEG-C001941,CC(C)CC(C(=O)Nc1nc(-c2ccccc2)cs1)N1C(=O)c2ccccc2C1=O,train,8,0,1,349977 +neg,NEG-C001943,CC(C)CC(C(=O)Nc1nc(CC(N)=O)cs1)n1cccc1,train,8,0,1,106411 +neg,NEG-C001944,CC(C)CC(C(=O)O)N(Cc1ccccc1)Cc1ccccc1,train,8,0,1,295839 +neg,NEG-C001945,CC(C)CC(C(=O)O)N1C(=O)c2ccc(C(=O)O)cc2C1=O,train,8,0,1,91777 +neg,NEG-C001947,CC(C)CC(C)OC(=O)NC(C)c1nnc2c(=O)[nH]ccn12,train,8,0,1,77234 +neg,NEG-C001948,CC(C)CC(C)c1sccc1NC(=O)c1cn(C)nc1C(F)(F)F,train,8,0,1,141732 +neg,NEG-C001950,CC(C)CC(C1=C(O)C(C)(C)C(=O)C(C)(C)C1=O)c1c(O)cc(O)c(C(=O)C(C)C)c1O,train,8,0,1,382007 +neg,NEG-C001952,CC(C)CC(CO)NC(=O)CC(O)CC(=O)Cc1ccccc1,train,1,0,1,236515 +neg,NEG-C001953,CC(C)CC(CO)NC(=O)c1cc(Cl)cc(Cl)c1,train,8,0,1,46414 +neg,NEG-C001955,CC(C)CC(NC(=O)CCNC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O,train,8,0,1,146076 +neg,NEG-C001956,CC(C)CC(NC(=O)Cc1c[nH]c2ccccc12)c1nnc2ccccn12,train,5,0,1,316084 +neg,NEG-C001957,CC(C)CC(NC(=O)Cc1ccc(-c2ccccc2)cc1)c1nc(-c2ncn[nH]2)no1,train,8,0,1,354055 +neg,NEG-C001958,CC(C)CC(NC(=O)Nc1ccccc1)c1nnc2ccccn12,train,5,0,1,222037 +neg,NEG-C001959,CC(C)CC(NC(=O)c1c[nH]c2ccccc12)c1nnc2ccccn12,train,5,0,1,285263 +neg,NEG-C001960,CC(C)CC(NC(=O)c1cc2ccccc2c(=O)s1)c1nnc2ccccn12,train,5,0,1,308996 +neg,NEG-C001961,CC(C)CC(NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)O,train,5,0,1,471313 +neg,NEG-C001962,CC(C)CC(NC(=O)c1ccc(Cl)cc1)C(=O)NCCC(=O)O,train,5,0,1,144791 +neg,NEG-C001964,CC(C)CC(NC(=O)c1ccc(F)c(F)c1)C(=O)O,train,8,0,1,43056 +neg,NEG-C001965,CC(C)CC(NC(=O)c1ccccc1)C(=O)O,train,5,0,1,47696 +neg,NEG-C001967,CC(C)CC(NC(=O)c1nc(SCc2ccccc2)ncc1Cl)C(=O)O,train,8,0,1,216236 +neg,NEG-C001970,CC(C)CC(O)CNS(=O)(=O)c1sncc1Br,train,8,0,1,442681 +neg,NEG-C001971,CC(C)CC(c1c(O)c(C=O)c(O)c(C=O)c1O)C1(C)CCC2C1C1C(CCC2(C)O)C1(C)C,train,8,0,1,401028 +neg,NEG-C001972,CC(C)CC(c1c(O)c(C=O)c(O)c(C=O)c1O)C1CCC(C)(O)C2CC(C(C)(C)O)CCC12C,train,4,0,1,401182 +neg,NEG-C001973,CC(C)CC1(C(=O)O)COC1,train,5,0,1,436158 +neg,NEG-C001974,CC(C)CC1(C(=O)OCc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)CC(=O)OC(C(=O)O)CC(=O)OCC2OC(O1)C(OC(=O)/C=C/c1ccc(O)cc1)C(O)C2O,train,6,0,1,419588 +neg,NEG-C001975,CC(C)CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4nccnc34)cc2)CC1,train,8,0,1,369016 +neg,NEG-C001977,CC(C)CC1C(=O)NCCN1C(=O)c1cc(C(C)C)[nH]c(=O)c1,train,5,0,1,194431 +neg,NEG-C001978,CC(C)CC1C(=O)NCCN1C(=O)c1cc2cnccc2[nH]1,train,8,0,1,519103 +neg,NEG-C001979,CC(C)CC1CC(C(=O)O)CC(=O)N1,train,6,0,1,5663 +neg,NEG-C001980,CC(C)CC1CC(NC(=O)c2cn[nH]c2-c2ccccc2)CCO1,train,8,0,1,266734 +neg,NEG-C001982,CC(C)CC1COCCN1C(=O)Nc1ccncc1Br,train,5,0,1,75019 +neg,NEG-C001983,CC(C)CC1COCCN1C(=O)Nc1cnns1,train,8,0,1,504706 +neg,NEG-C001984,CC(C)CC1NC(=O)C(C(C)c2ccccc2)NC(=O)C(C(C)C)NC(=O)C(C)NC(=O)CCCNC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(C)NC1=O,train,2,0,1,420759 +neg,NEG-C001987,CC(C)CCC(=O)NS(=O)(=O)c1cccc(C#N)c1,train,8,0,1,451880 +neg,NEG-C001988,CC(C)CCC(O)CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,train,5,0,1,302368 +neg,NEG-C001989,CC(C)CCCC(C)(O)c1ccc(C(=O)O)cc1O,train,5,0,1,111720 +neg,NEG-C001990,CC(C)CCCC(C)C1CCC2C3CC=C4CC(OS(=O)(=O)O)CCC4(C)C3CCC12C,train,4,0,1,397292 +neg,NEG-C001991,CC(C)CCCCC(CC(=O)NC(CO)C(=O)O)OC(=O)CC(CCC(C)C)OC(=O)CC(O)CCC(C)C,train,8,0,1,404755 +neg,NEG-C001992,CC(C)CCCCC(CC(=O)NC(CO)C(=O)O)OC(=O)CC(O)CCC(C)C,train,5,0,1,327776 +neg,NEG-C001993,CC(C)CCCCCCCCCC1CC(=O)NC(CC(N)=O)C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(CC(N)=O)C(=O)NC(CO)C(=O)NC(CCC(=O)O)C(=O)NC(CO)C(=O)NC(C(C)O)C(=O)N1,train,5,0,1,423259 +neg,NEG-C001994,CC(C)CCCCCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O,train,8,0,1,495476 +neg,NEG-C001995,CC(C)CCCCCCCCCCCCc1cc(O)cc(OS(=O)(=O)O)c1,train,4,0,1,327617 +neg,NEG-C001996,CC(C)CCCCCCCCC[C@@H]1CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O1,train,4,0,1,425810 +neg,NEG-C001997,CC(C)CCN1C(=O)CCc2cc(NC(=O)c3ccc(C#N)cc3)ccc21,train,7,0,1,335987 +neg,NEG-C001999,CC(C)CCNC(=O)C1(C)Cn2nc(C(=O)NCCc3c[nH]c4ccccc34)cc2C(=O)N1C,train,8,0,1,381232 +neg,NEG-C002000,CC(C)CCNC(=O)C1CCn2c(n[nH]c2=O)C1,train,5,0,1,32560 +neg,NEG-C002001,CC(C)CCNC(=O)Cn1c(NCCC(C)C)nc2c1c(=O)n(C)c(=O)n2C,train,8,0,1,272933 +neg,NEG-C002002,CC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H]1O[C@@H]1C(=O)O,train,7,0,1,114845 +neg,NEG-C002003,CC(C)CCNC(=O)c1ccc2c(c1)nc(Nc1n[nH]c3ccc(-c4ccccc4OC(F)(F)F)cc13)n2C1CCC(O)CC1,train,8,0,1,412506 +neg,NEG-C002004,CC(C)CCNS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)on2)o1,train,8,0,1,43163 +neg,NEG-C002005,CC(C)CCOC1CCN(C(=O)c2ccc(C(=O)O)cn2)CC1,train,8,0,1,192844 +neg,NEG-C002006,CC(C)CCOc1ccc(NC(=O)N2CCC(C(=O)O)C2)cc1F,train,5,0,1,189677 +neg,NEG-C002007,CC(C)CCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCCC3)cc2)cc1C(N)=O,train,6,0,1,358911 +neg,NEG-C002009,CC(C)CCn1cnc2ccc(NC(=O)Cc3ccc4c(c3)OCCCO4)cc2c1=O,train,5,0,1,368123 +neg,NEG-C002010,CC(C)CN(C(=O)C1CN(Cc2nc3ccccc3c(=O)[nH]2)CCO1)C1CCN(C)CC1,train,4,0,1,372363 +neg,NEG-C002011,CC(C)CN(CC(=O)O)S(=O)(=O)c1ccccc1,train,5,0,1,30975 +neg,NEG-C002012,CC(C)CN(CC(=O)O)S(=O)(=O)c1cncc(C#N)c1,train,8,0,1,27892 +neg,NEG-C002013,CC(C)CN(CC(C)C)C(=O)CCn1c(=O)c2[nH]cnc2n(C)c1=O,train,7,0,1,196679 +neg,NEG-C002017,CC(C)CN1C(=O)CCc2cc(NC(=O)CN3C(=O)c4ccccc4C3=O)ccc21,train,8,0,1,352387 +neg,NEG-C002018,CC(C)CN1C(=O)NC(NC(=O)c2cccs2)(C(F)(F)F)C1=O,train,8,0,1,41524 +neg,NEG-C002019,CC(C)CN1CC(C(=O)NCC2(c3ccc(Br)cc3)CCOCC2)CC1=O,train,4,0,1,543786 +neg,NEG-C002022,CC(C)CN1CC2=C(C1=O)C(c1ccc(Br)cc1)NC(=O)N2,train,8,0,1,133094 +neg,NEG-C002023,CC(C)CN1CCCC(C(=O)NCC(Nc2ncnn3cccc23)C2CC2)C1,train,8,0,1,544062 +neg,NEG-C002026,CC(C)CN1CCn2cc(S(=O)(=O)NCc3ccc(F)cc3F)cc2C1=O,train,8,0,1,474635 +neg,NEG-C002031,CC(C)CNC(=O)N1CCN(c2ccnc(C(F)(F)F)c2)C(=O)C1,train,5,0,1,102345 +neg,NEG-C002032,CC(C)CNC(=O)c1ccc(NC(=O)c2ccnnc2)cc1Cl,train,6,0,1,129812 +neg,NEG-C002033,CC(C)CNC(=O)c1ccc(NC(=O)c2cnc3c(cnn3C(C)C)c2)cc1Cl,train,7,0,1,316910 +neg,NEG-C002034,CC(C)CNC(=O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O,train,13,0,2,210795 +neg,NEG-C002035,CC(C)CNC(=S)NNC(=O)c1ccc(Br)o1,train,8,0,1,4213 +neg,NEG-C002036,CC(C)CNS(=O)(=O)c1cc(-c2nc(CC(C)C)cs2)cs1,train,4,0,1,460200 +neg,NEG-C002037,CC(C)CNS(=O)(=O)c1cc(C(=O)O)c(Cl)cc1Cl,train,8,0,1,14023 +neg,NEG-C002041,CC(C)COc1ccc(C(=O)Nc2cccc3ncccc23)cc1,train,5,0,1,282223 +neg,NEG-C002043,CC(C)CS(=O)(=O)NCC(c1ccoc1)N1CCSCC1,train,5,0,1,79081 +neg,NEG-C002044,CC(C)CS(=O)(=O)NCc1ccc(C(O)c2ccccc2)s1,train,8,0,1,147270 +neg,NEG-C002046,CC(C)CS(=O)(=O)Nc1ccc2c(c1)N(C(=O)c1ccco1)CC2,train,5,0,1,180447 +neg,NEG-C002047,CC(C)CS(=O)(=O)Nc1ccc2c(c1)NC(=O)C(C)(C)CO2,train,16,0,2,110656 +neg,NEG-C002048,CC(C)CSc1nc(O)cc(=O)n1-c1ccc(Br)cc1,train,8,0,1,62640 +neg,NEG-C002049,CC(C)C[C@@H](C(=O)N[C@H](C(=O)OC1CCCC1)c1ccccc1)[C@H](O)C(=O)NO,train,8,0,1,325797 +neg,NEG-C002051,CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O)CC1,train,8,0,1,555523 +neg,NEG-C002052,CC(C)C[C@@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)C(=O)O,train,5,0,1,480802 +neg,NEG-C002053,CC(C)C[C@@H](O)C(=O)O,train,5,0,1,500903 +neg,NEG-C002054,CC(C)C[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O,train,5,0,1,409615 +neg,NEG-C002055,CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)C(CCCCCC(=O)C2CO2)NC(=O)[C@@H]2CCCCN2C1=O,train,6,0,1,554282 +neg,NEG-C002056,CC(C)C[C@@](O)(CC(=O)OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1)C(=O)OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,train,3,0,1,414396 +neg,NEG-C002057,CC(C)C[C@H](CO)Nc1nc(S[C@@H](C)c2ccccc2)nc2nc(N)sc12,train,8,0,1,267826 +neg,NEG-C002058,CC(C)C[C@H](N)C(=O)N[C@@H](C)C(=O)O,train,5,0,1,443491 +neg,NEG-C002059,CC(C)C[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O,train,8,0,1,110284 +neg,NEG-C002061,CC(C)C[C@H](NC(=O)C(C)(C)NC(=O)c1ccccc1C(F)(F)F)B(O)O,train,8,0,1,192085 +neg,NEG-C002062,CC(C)C[C@H](NC(=O)C1CCC(Cn2c(=O)[nH]c3ccccc3c2=O)CC1)C(=O)O,train,6,0,1,344414 +neg,NEG-C002063,CC(C)C[C@H](NC(=O)CCCc1ccccc1)c1nc2ccccc2[nH]1,train,5,0,1,341988 +neg,NEG-C002064,CC(C)C[C@H](NC(=O)CCCn1c(=O)[nH]c2ccccc2c1=O)C(=O)O,train,5,0,1,475862 +neg,NEG-C002065,CC(C)C[C@H](NC(=O)CCn1ccc2ccccc21)C(=O)O,train,5,0,1,186778 +neg,NEG-C002066,CC(C)C[C@H](NC(=O)CN)C(=O)O,train,5,0,1,436381 +neg,NEG-C002068,CC(C)C[C@H](NC(=O)CNC(=O)c1cc(Cl)ccc1Cl)B1OC(=O)C(CC(=O)O)(CC(=O)O)O1,train,5,0,1,288618 +neg,NEG-C002069,CC(C)C[C@H](NC(=O)COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1)C(=O)O,train,5,0,1,353066 +neg,NEG-C002071,CC(C)C[C@H](NC(=O)Cc1csc(-c2ccccc2)n1)C(=O)O,train,5,0,1,180131 +neg,NEG-C002072,CC(C)C[C@H](NC(=O)Cn1nc(-c2cccc3ccccc23)ccc1=O)C(=O)O,train,5,0,1,336382 +neg,NEG-C002073,CC(C)C[C@H](NC(=O)Cn1nc2c(cc1=O)CCCC2)C(=O)O,train,5,0,1,151006 +neg,NEG-C002074,CC(C)C[C@H](NC(=O)Cn1nc2c(cc1=O)CCCCC2)C(=O)O,train,5,0,1,194649 +neg,NEG-C002076,CC(C)C[C@H](NC(=O)N1CCc2ccccc21)C(=O)O,train,5,0,1,105877 +neg,NEG-C002077,CC(C)C[C@H](NC(=O)[C@@H](COC(C)(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)NNC(N)=O,train,6,0,1,426704 +neg,NEG-C002079,CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)O,train,28,0,1,152512 +neg,NEG-C002080,CC(C)C[C@H](NC(=O)[C@@H]1CCCN1)C(=O)NCC(N)=O,train,13,0,1,53704 +neg,NEG-C002081,CC(C)C[C@H](NC(=O)[C@H](C(C)C)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O,train,8,0,1,267349 +neg,NEG-C002082,CC(C)C[C@H](NC(=O)[C@H](C)N)C(=O)O,train,4,0,1,443482 +neg,NEG-C002083,CC(C)C[C@H](NC(=O)[C@H](C)n1nnc2ccccc2c1=O)C(=O)O,train,5,0,1,144165 +neg,NEG-C002084,CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(N)=O)C(=O)O,train,6,0,1,414681 +neg,NEG-C002085,CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O,train,6,0,1,421983 +neg,NEG-C002086,CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CC(C)C)C(N)=O,train,8,0,1,327827 +neg,NEG-C002087,CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](C)N)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)O,train,5,0,1,419748 +neg,NEG-C002088,CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)[C@@H](C)O,train,6,0,1,407469 +neg,NEG-C002090,CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O,train,5,0,1,400608 +neg,NEG-C002092,CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O,train,13,0,1,480655 +neg,NEG-C002094,CC(C)C[C@H](NC(=O)c1cc(-c2ccccn2)nc2ccccc12)C(=O)O,train,5,0,1,311250 +neg,NEG-C002096,CC(C)C[C@H](NC(=O)c1cc2ccccc2s1)C(=O)N1CCN(C(=O)[C@H](CO)NS(=O)(=O)c2ccc(Cl)cc2Cl)CC1,train,6,0,1,399161 +neg,NEG-C002097,CC(C)C[C@H](NC(=O)c1ccc(=O)[nH]n1)C(=O)O,train,8,0,1,16520 +neg,NEG-C002098,CC(C)C[C@H](NC(=O)c1ccc2ccn(C)c2c1)C(=O)O,train,5,0,1,142472 +neg,NEG-C002099,CC(C)C[C@H](NC(=O)c1cnc2sccn2c1=O)C(=O)O,train,5,0,1,43643 +neg,NEG-C002100,CC(C)C[C@H](NP(=O)(O)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,train,8,0,1,360759 +neg,NEG-C002101,CC(C)C[C@H](NS(=O)(=O)c1ccccc1)C(=O)O,train,5,0,1,31003 +neg,NEG-C002102,CC(C)C[C@H](O)C(=O)O,train,4,0,1,500898 +neg,NEG-C002104,CC(C)C[C@](CC(=O)OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,train,4,0,1,419709 +neg,NEG-C002105,CC(C)Cc1cc(-c2nn3c(-c4cnccn4)nnc3s2)n[nH]1,train,5,0,1,62335 +neg,NEG-C002106,CC(C)Cc1cc(-c2nn3c(C(C)(C)C)nnc3s2)n[nH]1,train,8,0,1,511222 +neg,NEG-C002107,CC(C)Cc1cc(-c2nn3c(CC(C)C)nnc3s2)n[nH]1,train,8,0,1,511230 +neg,NEG-C002108,CC(C)Cc1cc(-c2nn3c(COc4ccc(F)cc4)nnc3s2)n[nH]1,train,8,0,1,167064 +neg,NEG-C002110,CC(C)Cc1cc(-c2nn3c(CSCc4ccccc4)nnc3s2)n[nH]1,train,5,0,1,219782 +neg,NEG-C002111,CC(C)Cc1cc(-c2nnc3sc(-c4ccncc4)nn23)n[nH]1,train,4,0,1,513202 +neg,NEG-C002112,CC(C)Cc1cc(=O)c2c(O)cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2o1,train,5,0,1,266443 +neg,NEG-C002113,CC(C)Cc1cc(C(=O)NC2(C)CCS(=O)(=O)C2)cc(=O)[nH]1,train,5,0,1,110565 +neg,NEG-C002114,CC(C)Cc1cc(C(=O)O)cc(=O)[nH]1,train,8,0,1,3809 +neg,NEG-C002115,CC(C)Cc1ccc([C@@H](C)C(=O)NS(C)(=O)=O)cc1,train,13,0,1,455433 +neg,NEG-C002116,CC(C)Cc1csc2[nH]c(=S)n(-c3ccccc3)c(=O)c12,train,6,0,1,127776 +neg,NEG-C002118,CC(C)Cc1ncc(NC(=O)C2(C(=O)O)CC3(CCC3)C2)cn1,train,5,0,1,189985 +neg,NEG-C002120,CC(C)Cc1nnc(N2C(=O)c3oc4ccccc4c(=O)c3C2c2ccc(O)cc2)s1,train,5,0,1,348661 +neg,NEG-C002121,CC(C)Cc1nnc(NC(=O)CC2(n3cccc3)CCOCC2)s1,train,8,0,1,526443 +neg,NEG-C002122,CC(C)Cc1nnc(NC(=O)COc2cccc3c2ccn3C)s1,train,5,0,1,524933 +neg,NEG-C002123,CC(C)Cc1nnc(NC(=O)c2ccnn2C)s1,train,8,0,1,16783 +neg,NEG-C002124,CC(C)Cc1sc(N)nc1-c1ccc(P(=O)(O)O)o1,train,7,0,1,448183 +neg,NEG-C002126,CC(C)Cn1c(=O)c(-c2ccc(C(=O)NCc3ccncc3)cc2)nc2ccccc21,train,4,0,1,375932 +neg,NEG-C002127,CC(C)Cn1c(=O)n(C)c(=O)c2[nH]cnc21,train,5,0,1,503076 +neg,NEG-C002128,CC(C)Cn1c(=S)[nH]c2sc3c(c2c1=O)CC(C)(C)OC3,train,5,0,1,105730 +neg,NEG-C002129,CC(C)Cn1cc(C(=O)NCCc2c[nH]c3ccccc23)c2ccccc2c1=O,train,5,0,1,548955 +neg,NEG-C002130,CC(C)Cn1cc(NC(=O)C2CCNC(=O)C2)cn1,train,8,0,1,51366 +neg,NEG-C002131,CC(C)Cn1cc(NC(=O)N2CCN(c3ccc(F)cc3Cl)CC2)cn1,train,4,0,1,226702 +neg,NEG-C002132,CC(C)Cn1ccc2c(OCC(=O)Nc3ccn[nH]3)cccc21,train,5,0,1,181041 +neg,NEG-C002133,CC(C)Cn1nc(C(=O)O)c2ccccc2c1=O,train,8,0,1,42166 +neg,NEG-C002134,CC(C)Cn1nc(CC(=O)NCC(=O)c2ccccc2)c2ccccc2c1=O,train,5,0,1,336115 +neg,NEG-C002138,CC(C)Cn1ncc(C(=O)Nc2ccc3c(c2)CCN3C(N)=O)c1C(F)F,train,8,0,1,220303 +neg,NEG-C002139,CC(C)Cn1ncc(NC(=O)N2CCNC(=O)C2C)c1C(F)F,train,8,0,1,76491 +neg,NEG-C002140,CC(C)Cn1ncc(NC(=O)N2CCc3cc(F)ccc3C2)c1C(F)F,train,8,0,1,220403 +neg,NEG-C002141,CC(C)Cn1ncc2cc(C(=O)O)cnc21,train,5,0,1,14344 +neg,NEG-C002142,CC(C)Cn1nccc1C(=O)O,train,8,0,1,558304 +neg,NEG-C002143,CC(C)Cn1ncnc1CN1CCOc2ccccc2C1C(=O)O,train,5,0,1,188362 +neg,NEG-C002145,CC(C)N(C(=O)CSc1ccc(NC(=O)c2ccccc2)nn1)C(C)C,train,5,0,1,265526 +neg,NEG-C002146,CC(C)N(C)C(=O)C1CCN(C(=O)CCc2ccc(C(=O)O)cc2)CC1,train,8,0,1,298945 +neg,NEG-C002148,CC(C)N(C)CC1CCN(C(=O)c2n[nH]nc2-c2ccccc2)CC1,train,4,0,1,270498 +neg,NEG-C002149,CC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1ccc(F)cc1,train,5,0,1,245656 +neg,NEG-C002150,CC(C)N(CCC(=O)O)C(=O)C1CCCN(C(=O)N2CCCC2)C1,train,8,0,1,197463 +neg,NEG-C002152,CC(C)N(CCCCOCC(=O)O)c1cnc(-c2ccccc2)c(-c2ccccc2)n1,train,5,0,1,379484 +neg,NEG-C002153,CC(C)N(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@H]1O[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1O,train,1,0,1,401094 +neg,NEG-C002154,CC(C)N(C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C1CC(CCc2nc3ccc(C(C)(C)C)cc3[nH]2)C1,train,5,0,1,406970 +neg,NEG-C002156,CC(C)N1C(=O)CC(NC(=O)Nc2cncc(Cl)c2)C1=O,train,8,0,1,451598 +neg,NEG-C002157,CC(C)N1C(=O)CC[C@H]1C(=O)NC1(c2c(F)cccc2F)COC1,train,8,0,1,178854 +neg,NEG-C002158,CC(C)N1C(=O)CN(C(=O)CC2(C)CCS(=O)(=O)N2)CC1(C)C,train,5,0,1,115051 +neg,NEG-C002160,CC(C)N1CC(C(=O)O)CC1=O,train,6,0,1,501679 +neg,NEG-C002161,CC(C)N1CC(C)(C)N=C1C(C#N)c1cnnc2ccccc12,train,7,0,1,474758 +neg,NEG-C002162,CC(C)N1CC(NC(=O)C2CCCN(C(=O)c3ccc(Cl)cc3)C2)CC1=O,train,5,0,1,296150 +neg,NEG-C002163,CC(C)N1CCC(CNS(=O)(=O)Cc2ccc(F)cc2)CC1,train,5,0,1,153414 +neg,NEG-C002166,CC(C)NC(=O)C1(c2ccc(NC(=O)C(C)C)cc2)CCCCC1,train,10,0,1,300817 +neg,NEG-C002167,CC(C)NC(=O)C1CC(=O)N(CCc2c[nH]c3ccc(F)cc23)C1,train,8,0,1,223879 +neg,NEG-C002168,CC(C)NC(=O)C1CCC(n2c(NC(=O)c3ccc(F)cc3)nc3ccc(CN4CCC(C(C)(C)O)CC4)cc32)CC1,train,5,0,1,413240 +neg,NEG-C002170,CC(C)NC(=O)CN1CCN(c2ncc(C(=O)NCc3ccccc3)c(N)n2)CC1,train,8,0,1,325603 +neg,NEG-C002171,CC(C)NC(=O)CNC(=O)c1ccnc(-c2ccco2)c1,train,8,0,1,96525 +neg,NEG-C002173,CC(C)NC(=O)Cc1nnc2cc(-c3nc(C4CC4)no3)ccn12,train,8,0,1,136145 +neg,NEG-C002174,CC(C)NC(=O)Cn1cc(C(=O)c2cc3cccnc3s2)c2ccccc21,train,6,0,1,307138 +neg,NEG-C002175,CC(C)NC(=O)N1CC[C@H](N=C2Nc3cc(F)ccc3N(CC(F)F)c3ccc(Cl)cc32)C1,train,5,0,1,492370 +neg,NEG-C002176,CC(C)NC(=O)NC1(C(=O)O)CCCCC1,train,8,0,1,19026 +neg,NEG-C002177,CC(C)NC(=O)NS(=O)(=O)c1cnccc1N1CCCCC1,train,8,0,1,78331 +neg,NEG-C002178,CC(C)NC(=O)NS(=O)(=O)c1cnccc1NC1CC2CCC1C2,train,8,0,1,152894 +neg,NEG-C002179,CC(C)NC(=O)Nc1ccc(C(=O)O)cc1,train,8,0,1,15711 +neg,NEG-C002180,CC(C)NC(=O)Nc1cccc(C(=O)O)c1,train,8,0,1,15703 +neg,NEG-C002182,CC(C)NC(=O)c1ccc(-c2nc3cc(NS(=O)(=O)c4cc(F)cc(F)c4)ccc3n2C)cc1,train,7,0,1,363498 +neg,NEG-C002184,CC(C)NC(=O)c1ccc(Cl)cc1NC(=O)C1CC1,train,8,0,1,68052 +neg,NEG-C002185,CC(C)NC(=O)c1cccc(NC(=O)c2sc3ccccc3c2Cl)c1,train,8,0,1,242790 +neg,NEG-C002186,CC(C)NC(=O)c1nc(-c2ccnc(N3CCOCC3)c2)no1,train,1,0,1,104032 +neg,NEG-C002189,CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1,train,5,0,1,506378 +neg,NEG-C002190,CC(C)NCC(O)c1ccc(O)c(O)c1,train,5,0,1,18312 +neg,NEG-C002193,CC(C)NS(=O)(=O)c1ccc(NC(=O)C(C)Cl)cc1,train,8,0,1,30072 +neg,NEG-C002194,CC(C)NS(=O)(=O)c1ccc(NC(=O)Cc2cccs2)cc1,train,8,0,1,99417 +neg,NEG-C002195,CC(C)NS(=O)(=O)c1ccc(NC(=O)NC2CCCCC2)cc1,train,8,0,1,464985 +neg,NEG-C002196,CC(C)NS(=O)(=O)c1cnccc1N1CCN(CCO)CC1,train,5,0,1,79444 +neg,NEG-C002198,CC(C)Nc1cccnc1N1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1,train,10,0,1,343662 +neg,NEG-C002199,CC(C)Nc1nc(-c2ccc(Br)cc2)nc2ccccc12,train,4,0,1,163131 +neg,NEG-C002201,CC(C)Nc1ncnc2ccc(I)cc12,train,1,0,1,12913 +neg,NEG-C002202,CC(C)OC(=O)C1C2NC(=S)N[C@]1(C)Oc1ccccc12,train,5,0,1,99245 +neg,NEG-C002203,CC(C)OC(=O)[C@@H](Cc1ccccc1)NC(=O)COc1ccc2c(-c3ccccc3)cc(=O)oc2c1,train,1,0,1,402175 +neg,NEG-C002204,CC(C)OC(=O)[C@H](C)N[P@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)Oc1ccccc1,train,40,0,1,325459 +neg,NEG-C002207,CC(C)OC(=O)c1ccc2nc(NC(=O)c3cccnc3)sc2c1,train,8,0,1,162363 +neg,NEG-C002208,CC(C)OC(=O)c1cccc(NC(=O)CSc2nncn2C)c1,train,8,0,1,100906 +neg,NEG-C002209,CC(C)OC1(C(=O)O)CCOC1,train,4,0,1,436188 +neg,NEG-C002211,CC(C)OCCCN1CC2=C(C1=O)C(c1ccc(OCc3ccccc3)cc1)NC(=O)N2,train,8,0,1,550657 +neg,NEG-C002214,CC(C)OCCCn1c(=O)c2ccccc2n2c(CCC(=O)Nc3ccc(F)c(F)c3)nnc12,train,8,0,1,366306 +neg,NEG-C002215,CC(C)OCCn1c(=S)[nH]c(=O)c2[nH]ccc21,train,5,0,1,16363 +neg,NEG-C002216,CC(C)OCc1ccccc1CC(=O)N[C@@H]1CC(Cn2cccn2)C[C@H]1O,train,3,0,1,325149 +neg,NEG-C002219,CC(C)Oc1ccc(C(=O)Cn2ccnc2)cc1-n1c(CN2CCN(C(=O)COc3ccc(Cl)cc3)CC2)nc2ccccc2c1=O,train,5,0,1,499043 +neg,NEG-C002220,CC(C)Oc1ccc(C(=O)N2CCC(c3nn[nH]n3)C2)cc1,train,8,0,1,103691 +neg,NEG-C002221,CC(C)Oc1ccc(C(=O)NC2CCc3nn(C)c(=O)cc3C2)cc1,train,5,0,1,262091 +neg,NEG-C002222,CC(C)Oc1ccc(C(=O)NCC(C)(O)Cc2ccsc2)cc1,train,5,0,1,229764 +neg,NEG-C002226,CC(C)Oc1ccc(C(=O)Nc2cc(=O)oc3ccccc23)cc1,train,5,0,1,244361 +neg,NEG-C002228,CC(C)Oc1ccc(C(=O)Nc2cccc(-c3ccn[nH]3)c2)cc1,train,8,0,1,249136 +neg,NEG-C002229,CC(C)Oc1ccc(C(=O)Nc2nc3c(s2)CN(C(=O)OC(C)(C)C)CC3)cc1,train,5,0,1,323171 +neg,NEG-C002230,CC(C)Oc1ccc(C(=O)Nc2nn(C)c3c2C(C)CC(=O)N3)cc1,train,6,0,1,225823 +neg,NEG-C002232,CC(C)Oc1ccc(CNC(=O)C2CCc3nc[nH]c3C2)cn1,train,13,0,2,187829 +neg,NEG-C002233,CC(C)Oc1ccc(CNC(=O)c2ccc3c(c2)N(C)C(=O)c2ccccc2O3)cc1,train,5,0,1,375658 +neg,NEG-C002235,CC(C)Oc1ccc(NC(=O)C(C(C)C)n2cccc2)cc1,train,8,0,1,230646 +neg,NEG-C002236,CC(C)Oc1ccc(S(=O)(=O)N2CCN(c3ccc(-c4ncco4)c(OCC(=O)O)c3)CC2)cc1,train,8,0,1,368199 +neg,NEG-C002238,CC(C)Oc1ccccc1NC(=O)c1ccc(S(=O)(=O)C2CCS(=O)(=O)C2)cc1,train,8,0,1,483677 +neg,NEG-C002239,CC(C)Oc1ccccc1NS(=O)(=O)c1ccnn1C1CCC1,train,5,0,1,145682 +neg,NEG-C002240,CC(C)Oc1cncc(C(=O)N2CCNC(=O)C2c2ccc(C(F)(F)F)cc2)c1,train,8,0,1,281728 +neg,NEG-C002242,CC(C)Oc1nc(C(F)(F)F)ccc1C(=O)O,train,8,0,1,134 +neg,NEG-C002243,CC(C)Oc1ncc(-c2nc(-c3cccc4c3ccn4CCCC(=O)O)no2)cc1Cl,train,8,0,1,332469 +neg,NEG-C002245,CC(C)S(=O)(=O)CC(=O)Nc1c2c(nn1C)CCC2,train,7,0,1,32115 +neg,NEG-C002246,CC(C)S(=O)(=O)CC(=O)Nc1ccc2sc(C(=O)O)cc2c1,train,5,0,1,64995 +neg,NEG-C002247,CC(C)S(=O)(=O)NC(=O)c1ccc2c(c1)C(C)(C)CO2,train,8,0,1,74763 +neg,NEG-C002248,CC(C)S(=O)(=O)NC[C@H](C)c1ccc(-c2ccc(CCNS(C)(=O)=O)cc2)cc1,train,5,0,1,543928 +neg,NEG-C002249,CC(C)S(=O)(=O)NC[C@H](C)c1ccc(NC(=O)c2cc(F)cc(F)c2)cc1,train,5,0,1,258183 +neg,NEG-C002250,CC(C)S(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4cccnc4)cc23)c1F,train,5,0,1,329072 +neg,NEG-C002251,CC(C)S(=O)(=O)Nc1ccc2c(c1)CN(C(=O)C1CC1)CC2,train,8,0,1,148439 +neg,NEG-C002252,CC(C)S(=O)(=O)Nc1ccc2c(c1)OCC(C)(C)C(=O)N2C,train,5,0,1,110702 +neg,NEG-C002253,CC(C)S(=O)(=O)c1ccc(CC(=O)NCC2CCN(c3ncc(F)cn3)CC2)cc1,train,4,0,1,322758 +neg,NEG-C002254,CC(C)S(=O)(=O)c1ccc(CC(=O)NCc2ccc(-c3ccnn3C)o2)cc1,train,5,0,1,289989 +neg,NEG-C002255,CC(C)S(=O)(=O)c1ccc2nccc(Nc3ccc4scnc4c3)c2c1,train,8,0,1,478225 +neg,NEG-C002256,CC(C)S(=O)(=O)c1ccccc1C(=O)Nc1cccc(-c2ncn[nH]2)c1,train,8,0,1,211618 +neg,NEG-C002257,CC(C)S(=O)(=O)c1ccccc1Nc1nc(Cl)ncc1Cl,train,8,0,1,39307 +neg,NEG-C002258,CC(C)SCCNC(=O)Nc1cc(C(F)(F)F)ccn1,train,8,0,1,29101 +neg,NEG-C002262,CC(C)[C@@H](C(=O)N[C@H](C(=O)O)c1ccccc1)n1c(=O)[nH]c2ccccc2c1=O,train,8,0,1,486869 +neg,NEG-C002263,CC(C)[C@@H](C(=O)O)N1C(=O)c2ccncc2C1=O,train,4,0,1,24528 +neg,NEG-C002264,CC(C)[C@@H](C(=O)O)N1Cc2c(cc(O)c3c2O[C@]2(C3)[C@H](C)CCC3C(C)(C)[C@H](O)[C@H](O)C[C@@]32C)C1=O,train,8,0,1,400987 +neg,NEG-C002268,CC(C)[C@@H](CO)NC(=O)c1cc(-c2ccncc2)n[nH]1,train,5,0,1,72075 +neg,NEG-C002269,CC(C)[C@@H](NC(=O)N(C)C1CCS(=O)(=O)C1)C(=O)O,train,5,0,1,19077 +neg,NEG-C002270,CC(C)[C@@H](NC(=O)c1cc(Cl)ccc1F)C(=O)O,train,8,0,1,24976 +neg,NEG-C002272,CC(C)[C@@H](NS(=O)(=O)c1cnc(-c2ccccc2)s1)C(=O)O,train,8,0,1,66789 +neg,NEG-C002274,CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC1=O,train,5,0,1,371415 +neg,NEG-C002276,CC(C)[C@@]1(NC(=O)[C@@H]2C[C@@H]3c4cccc5[nH]cc(c45)C[C@H]3N(C)C2)O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O,train,13,0,1,415095 +neg,NEG-C002277,CC(C)[C@H](CO)Nc1nc(Nc2ccc(C(=O)O)c(Cl)c2)c2ncn(C(C)C)c2n1,train,5,0,1,294456 +neg,NEG-C002280,CC(C)[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,train,8,0,1,455195 +neg,NEG-C002282,CC(C)[C@H](N)C(=O)OCC(CO)OCn1cnc2c(=O)nc(N)[nH]c21,train,13,0,1,78487 +neg,NEG-C002285,CC(C)[C@H](NC(=O)CCn1ccc2cc(OCc3ccccc3)ccc21)C(=O)O,train,5,0,1,355868 +neg,NEG-C002286,CC(C)[C@H](NC(=O)CCn1ccc2ccc(OCc3ccccc3)cc21)C(=O)O,train,8,0,1,355873 +neg,NEG-C002287,CC(C)[C@H](NC(=O)CN)C(=O)O,train,4,0,1,431928 +neg,NEG-C002290,CC(C)[C@H](NC(=O)Cn1ccc2cc(OCc3ccccc3)ccc21)C(=O)O,train,5,0,1,337673 +neg,NEG-C002291,CC(C)[C@H](NC(=O)Cn1ccc2ccc(OCc3ccccc3)cc21)C(=O)O,train,5,0,1,337668 +neg,NEG-C002292,CC(C)[C@H](NC(=O)Cn1nc2c(cc1=O)CCCCC2)C(=O)O,train,5,0,1,151019 +neg,NEG-C002293,CC(C)[C@H](NC(=O)N1CCN(C(=O)N[C@H](C(=O)O)C(C)C)CC1)C(=O)O,train,5,0,1,155058 +neg,NEG-C002294,CC(C)[C@H](NC(=O)N1CCN(C(=O)c2cc3ccccc3[nH]2)CC1)C(=O)O,train,5,0,1,265654 +neg,NEG-C002296,CC(C)[C@H](NC(=O)N1CCOC(c2ccnn2C)C1)C(F)(F)F,train,8,0,1,76543 +neg,NEG-C002297,CC(C)[C@H](NC(=O)NCCc1c[nH]c2ccccc12)C(=O)O,train,5,0,1,145457 +neg,NEG-C002298,CC(C)[C@H](NC(=O)N[C@H]1c2ccccc2OC[C@H]1CO)C(F)(F)F,train,5,0,1,144974 +neg,NEG-C002302,CC(C)[C@H](NC(=O)[C@H](C(C)C)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O,train,8,0,1,475867 +neg,NEG-C002304,CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(N)=O,train,4,0,1,407464 +neg,NEG-C002305,CC(C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O,train,2,0,1,417599 +neg,NEG-C002306,CC(C)[C@H](NC(=O)c1cc(-c2cccnc2)nc2ccccc12)c1nc2ccccc2[nH]1,train,5,0,1,495603 +neg,NEG-C002308,CC(C)[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)cccc1F,train,5,0,1,384497 +neg,NEG-C002309,CC(C)[C@H](NC(=O)c1ccc2ccn(C)c2c1)C(=O)O,train,4,0,1,458868 +neg,NEG-C002310,CC(C)[C@H](NC(=O)c1ccncc1C(=O)NC1CCCCCCC1)C(=O)NC1CCCCCCC1,train,5,0,1,401206 +neg,NEG-C002311,CC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1)C(=O)O,train,8,0,1,169948 +neg,NEG-C002312,CC(C)[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C,train,12,0,1,396495 +neg,NEG-C002313,CC(C)[C@H]1CCC(CO)=C[C@@H]1/C=C(\CO)C(=O)O,train,5,0,1,511556 +neg,NEG-C002314,CC(C)[C@H]1c2ccc(F)cc2CC[C@@]1(CCN(C)CCCc1nc2ccccc2[nH]1)OC(=O)C1CC1,train,5,0,1,406648 +neg,NEG-C002315,CC(C)[C@](O)(c1ccc2cc(OC(F)F)c(OC(F)F)cc2c1)c1cn[nH]n1,train,8,0,1,206270 +neg,NEG-C002316,CC(C)c1c(-c2ccccc2)nc2c(C#N)c[nH]n2c1=O,train,8,0,1,461598 +neg,NEG-C002317,CC(C)c1c(-c2cnn(C(C)(C)C)c2)nc2c(C#N)c[nH]n2c1=O,train,6,0,1,525125 +neg,NEG-C002318,CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O,train,16,0,1,498688 +neg,NEG-C002319,CC(C)c1c(NC(=O)Nc2ccc(Cl)cc2)c(=O)n(-c2ccccc2)n1C,train,4,0,1,284144 +neg,NEG-C002322,CC(C)c1cc(-c2nn3c(CN4CCCCC4)nnc3s2)n[nH]1,train,7,0,1,109317 +neg,NEG-C002323,CC(C)c1cc(-c2nnc3sc(-c4ccccc4Cl)nn23)n[nH]1,train,4,0,1,456142 +neg,NEG-C002324,CC(C)c1cc(/C=C(\C#N)C(=O)NCCCc2ccccc2)cc(C(C)C)c1O,train,6,0,1,379799 +neg,NEG-C002326,CC(C)c1cc(=O)nc(-n2nc(-c3ccco3)cc2NC(=O)c2ccc(F)cc2F)[nH]1,train,4,0,1,304067 +neg,NEG-C002327,CC(C)c1cc(=O)nc(-n2nc(C3CC3)cc2NC(=O)c2ccccc2C(F)(F)F)[nH]1,train,6,0,1,308056 +neg,NEG-C002329,CC(C)c1cc(C(=O)N2CC3CC2C3c2ocnc2C(N)=O)cc(=O)[nH]1,train,5,0,1,219283 +neg,NEG-C002334,CC(C)c1cc(C(=O)NC2(C)CCOC2)cc(=O)[nH]1,train,8,0,1,511057 +neg,NEG-C002335,CC(C)c1cc(C(=O)NCCn2cc(-c3ccccc3)nn2)n(C)n1,train,8,0,1,226148 +neg,NEG-C002336,CC(C)c1cc(C(=O)NCCn2cccc2)c2ccccc2n1,train,8,0,1,255637 +neg,NEG-C002337,CC(C)c1cc(C(=O)NNC(=S)NCC2CCCO2)cs1,train,13,0,1,511328 +neg,NEG-C002338,CC(C)c1cc(C(=O)Nc2ccc(NC(=O)CCN(C)C)cc2)cc(=O)[nH]1,train,5,0,1,296880 +neg,NEG-C002339,CC(C)c1cc(C(=O)Nc2ccnn2C)cc(=O)[nH]1,train,8,0,1,45847 +neg,NEG-C002341,CC(C)c1cc(C(=O)O)cc(=O)[nH]1,train,8,0,1,440515 +neg,NEG-C002342,CC(C)c1cc(C(=O)O)n(C)n1,train,5,0,1,558312 +neg,NEG-C002343,CC(C)c1cc(C(=O)O)n[nH]1,train,5,0,1,557641 +neg,NEG-C002345,CC(C)c1cc(C(C)C)c(CC(=O)NS(=O)(=O)Oc2c(C(C)C)cccc2C(C)C)c(C(C)C)c1,train,4,0,1,404405 +neg,NEG-C002346,CC(C)c1cc(C(C)C)c(S(=O)(=O)NNC(=O)c2ccncc2)c(C(C)C)c1,train,6,0,1,325239 +neg,NEG-C002347,CC(C)c1cc(CNc2nc(Nc3cc(C4CC4)[nH]n3)cc(N3CCN(C)CC3)n2)on1,train,5,0,1,345934 +neg,NEG-C002348,CC(C)c1cc(NC(=O)C(=O)Nc2cc(C3CCCOC3)nn2C)no1,train,5,0,1,191549 +neg,NEG-C002350,CC(C)c1cc(NC(=O)N2CCC(Cn3ccnn3)CC2)no1,train,8,0,1,460257 +neg,NEG-C002353,CC(C)c1cc(O)c(-c2ccccc2)c(=O)n1-c1ccc(F)cc1,train,5,0,1,277722 +neg,NEG-C002354,CC(C)c1cc(Oc2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)n[nH]c1=O,train,1,0,1,156427 +neg,NEG-C002355,CC(C)c1cc2c(c(O)c1O)C13CCCC(C)(C)C1C(OC3=O)C2O,train,8,0,1,297321 +neg,NEG-C002356,CC(C)c1cc2c(c(O)c1O)[C@@]13CCCC(C)(C)[C@@H]1[C@H](OC3=O)C2=O,train,12,0,2,484031 +neg,NEG-C002357,CC(C)c1cc2c(c(O)c1O)[C@@]13CCCC(C)(C)[C@@H]1[C@H](OC3=O)[C@H]2O,train,4,0,1,297306 +neg,NEG-C002358,CC(C)c1cc2c(c(O)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC1(O)CCC(O)C(C)(C)C1CC2,train,5,0,1,551876 +neg,NEG-C002359,CC(C)c1cc2c(cc1S(=O)(=O)O)[C@@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1CC2,train,16,0,1,299817 +neg,NEG-C002360,CC(C)c1cc2oc(=O)c(I)c(O)c2c(=O)n1-c1ccccc1,train,5,0,1,159546 +neg,NEG-C002362,CC(C)c1ccc(-c2csc(NC(=O)C3C4CCC(C4)C3C(=O)O)n2)cc1,train,8,0,1,317665 +neg,NEG-C002363,CC(C)c1ccc(-c2csc(NC(=O)c3ccnn3C)n2)cc1,train,5,0,1,172827 +neg,NEG-C002364,CC(C)c1ccc(-c2nc(=O)n(C(C)C)c3ccc(O)cc23)cc1,train,8,0,1,286955 +neg,NEG-C002365,CC(C)c1ccc(-c2nc(C(=O)NCCC(=O)NCc3cccnc3)cs2)cc1,train,1,0,1,338058 +neg,NEG-C002366,CC(C)c1ccc(-c2nc(CC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)cs2)cc1,train,8,0,1,376671 +neg,NEG-C002367,CC(C)c1ccc(-c2nc(CC(=O)N[C@@H](Cc3ccccc3)C(=O)O)cs2)cc1,train,5,0,1,353484 +neg,NEG-C002368,CC(C)c1ccc(-c2nc(CC(=O)N[C@H](CCCNC(N)=O)C(=O)O)cs2)cc1,train,8,0,1,297073 +neg,NEG-C002369,CC(C)c1ccc(/C=N/NC(=O)c2cccc(Cn3cccn3)c2)cc1,train,5,0,1,313501 +neg,NEG-C002371,CC(C)c1ccc(C(=O)N2CCOC(C(F)(F)F)C2)c(=O)[nH]1,train,8,0,1,68273 +neg,NEG-C002372,CC(C)c1ccc(C(=O)N=C(N)N)cc1S(C)(=O)=O,train,4,0,1,506084 +neg,NEG-C002374,CC(C)c1ccc(C(=O)NC2(CC(=O)O)CCOCC2)nc1,train,5,0,1,148544 +neg,NEG-C002375,CC(C)c1ccc(C(=O)NCCCNC(=O)c2ccncc2)cc1,train,8,0,1,480363 +neg,NEG-C002377,CC(C)c1ccc(C(=O)Nc2ccc(C(=O)N3CCCC3)cc2)cc1,train,4,0,1,317475 +neg,NEG-C002378,CC(C)c1ccc(C(=O)O)c(=O)[nH]1,train,8,0,1,440491 +neg,NEG-C002380,CC(C)c1ccc(C2N=C(N)Nc3nc4ccccc4n32)cc1,train,8,0,1,214389 +neg,NEG-C002381,CC(C)c1ccc(Cl)c(S(=O)(=O)N(C)C(C)C(=O)O)c1,train,7,0,1,48425 +neg,NEG-C002383,CC(C)c1ccc(Cn2nccc2NC(=O)N2CCOC3(CCCOC3)C2)cc1,train,8,0,1,345117 +neg,NEG-C002384,CC(C)c1ccc(NC(=O)C2CC(=O)N(c3cccc(NC(=O)C4CCC4)c3)C2)cc1,train,5,0,1,379525 +neg,NEG-C002386,CC(C)c1ccc(NC(=O)CN2C(=O)C3CCCCN3c3ccc(C(=O)N4CCOCC4)cc32)cc1,train,4,0,1,399767 +neg,NEG-C002387,CC(C)c1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1,train,8,0,1,222329 +neg,NEG-C002389,CC(C)c1ccc(NC(=O)c2cccs2)c(-c2nc3ccccc3[nH]c2=O)c1,train,8,0,1,330462 +neg,NEG-C002390,CC(C)c1ccc(NC2CC(=O)N(c3ccc(F)cc3)C2=O)cc1,train,5,0,1,478928 +neg,NEG-C002391,CC(C)c1ccc(NS(=O)(=O)c2ccc(Cl)nc2)cc1,train,4,0,1,62981 +neg,NEG-C002392,CC(C)c1ccc(Nc2nc(Nc3ccc(F)c(Cl)c3)nc(N3CCOCC3)n2)cc1,train,2,0,1,337054 +neg,NEG-C002393,CC(C)c1ccc(OC(C(=O)O)c2ccccc2)c(Br)c1,train,5,0,1,165992 +neg,NEG-C002394,CC(C)c1ccc(OCC(=O)NC2CCS(=O)(=O)C2)cc1,train,8,0,1,109653 +neg,NEG-C002395,CC(C)c1ccc(OCC(=O)NCC2CC(=O)N(c3ccc4c(c3)OCO4)C2)cc1,train,2,0,1,355921 +neg,NEG-C002396,CC(C)c1ccc(OCC(=O)NNC(=S)NC(=O)C2CC2)cc1,train,5,0,1,145805 +neg,NEG-C002397,CC(C)c1ccc(OCC(=O)Nc2ncn[nH]2)c(Br)c1,train,10,0,2,42811 +neg,NEG-C002398,CC(C)c1ccc(S(=O)(=O)N[C@H]2CC[C@@H](C(=O)O)C2)cc1,train,8,0,1,109568 +neg,NEG-C002399,CC(C)c1ccc(S(=O)(=O)Nc2cnc(N3CCCC(CN4CCCC4)C3)c(C(=O)O)c2)cc1,train,4,0,1,381770 +neg,NEG-C002400,CC(C)c1ccc2c(c1)c(O)c(C(=O)c1nn[nH]n1)c(=O)n2C,train,8,0,1,512997 +neg,NEG-C002401,CC(C)c1ccc2c(c1)c(SC(C)(C)C)c(CC(C)(C)C(=O)O)n2Cc1ccc(Cl)cc1,train,8,0,1,552489 +neg,NEG-C002402,CC(C)c1ccc2c(c1O)CC[C@H]1C3=C(CC[C@]21C)C(=O)OC3,train,5,0,1,293964 +neg,NEG-C002403,CC(C)c1ccc2ncnc(NCc3nccc(N)n3)c2c1,train,4,0,1,136028 +neg,NEG-C002406,CC(C)c1cccc(NC(=O)C2CCCN(c3cn[nH]c(=O)c3)C2)c1,train,9,0,1,265260 +neg,NEG-C002407,CC(C)c1cccc(NC(=O)Cn2ccc3sccc3c2=O)c1,train,5,0,1,209910 +neg,NEG-C002408,CC(C)c1cccc(NC(=O)c2ccc(-n3cccn3)cc2)c1,train,4,0,1,479149 +neg,NEG-C002410,CC(C)c1cccc2c(=O)c(C(=O)N[C@H](CO)Cc3ccccc3)c[nH]c12,train,8,0,1,337607 +neg,NEG-C002411,CC(C)c1ccccc1C(=O)NC1CCOC2(C1)CC(C(=O)O)C2,train,8,0,1,267948 +neg,NEG-C002413,CC(C)c1ccccc1NC(=O)c1ccc(CN2CCOCC2)cc1,train,3,0,1,488055 +neg,NEG-C002414,CC(C)c1ccccc1OCC(=O)Nc1ccc(C(=O)NCC2CCCO2)cc1,train,8,0,1,493032 +neg,NEG-C002415,CC(C)c1cnc(-c2cc(Cl)ccc2F)cc1Nc1ccncc1C(=O)NC(CO)CO,train,5,0,1,353104 +neg,NEG-C002416,CC(C)c1cncc(NC(=O)C2CCC(C(=O)N(C)C)CC2)c1,train,4,0,1,235741 +neg,NEG-C002420,CC(C)c1n[nH]c(CNC(=O)c2ccc3[nH]c(=O)n(C)c3c2)n1,train,8,0,1,513917 +neg,NEG-C002421,CC(C)c1nc(-n2cccc2)sc1C(=O)NCc1ccccc1,train,5,0,1,214181 +neg,NEG-C002424,CC(C)c1nc(N2CCCC3(C2)NC(=O)NC3=O)cc(C(C)(C)C)n1,train,6,0,1,236317 +neg,NEG-C002425,CC(C)c1nc(N2CCN(C(=O)C3CCOC3)CC2)[nH]c(=O)c1F,train,7,0,1,150272 +neg,NEG-C002427,CC(C)c1nc(N2CCN(C(=O)c3cn(C)cn3)CC2)[nH]c(=O)c1F,train,8,0,1,463571 +neg,NEG-C002429,CC(C)c1nc(NC(=O)Cn2cnc3ccccc3c2=O)n[nH]1,train,8,0,1,457945 +neg,NEG-C002430,CC(C)c1nc(NC(=O)c2cc3c(Cl)cccc3[nH]2)n[nH]1,train,16,0,2,453846 +neg,NEG-C002431,CC(C)c1nc(S(=O)(=O)NC(=O)[C@H]2OCC[C@H]2C)cn1C,train,4,0,1,52144 +neg,NEG-C002433,CC(C)c1nc2c([nH]1)CC(C(=O)O)CC2,train,8,0,1,448256 +neg,NEG-C002434,CC(C)c1nc2c(c(=O)n1CC(=O)NCc1ccc(F)cc1)CCN(Cc1ccccc1)C2,train,5,0,1,386742 +neg,NEG-C002435,CC(C)c1nc2cc(NC(=O)CCn3cnnn3)ccc2n1C,train,5,0,1,104443 +neg,NEG-C002436,CC(C)c1nc2cc(NC(=O)Cc3c[nH]c4ccccc34)ccc2o1,train,8,0,1,279959 +neg,NEG-C002437,CC(C)c1nc2ccc(NC(=O)CCCn3cnnn3)cc2[nH]1,train,8,0,1,104430 +neg,NEG-C002438,CC(C)c1nc2ccc(NC(=O)c3cccc4[nH]ccc34)cc2[nH]1,train,7,0,1,246829 +neg,NEG-C002439,CC(C)c1ncc(C(=O)O)s1,train,5,0,1,434479 +neg,NEG-C002440,CC(C)c1ncc(Cl)c(C(=O)N2CCC(C)(C(=O)O)C2)n1,train,8,0,1,70863 +neg,NEG-C002442,CC(C)c1ncc(Cl)c(C(=O)Nc2ccc(C(N)=O)cc2)n1,train,8,0,1,89478 +neg,NEG-C002443,CC(C)c1ncc(S(=O)(=O)N(CCC(=O)O)C2CC2)[nH]1,train,8,0,1,32140 +neg,NEG-C002445,CC(C)c1nccc(NC2CCN(C(=O)CCc3ccccc3)C2)n1,train,5,0,1,540119 +neg,NEG-C002446,CC(C)c1ncncc1C(=O)NCC(C)(C)C(=O)O,train,8,0,1,50133 +neg,NEG-C002447,CC(C)c1ncncc1C(=O)Nc1cccc(-c2nncn2C)c1,train,8,0,1,173143 +neg,NEG-C002449,CC(C)c1nn(C)c2sc(C(=O)O)cc12,train,5,0,1,2657 +neg,NEG-C002450,CC(C)c1nn2cnn(CCC(=O)O)c(=O)c2c1Br,train,10,0,1,13936 +neg,NEG-C002451,CC(C)c1nnc(CNc2ccc(S(=O)(=O)N3CCCC3)cn2)n1C,train,5,0,1,464803 +neg,NEG-C002452,CC(C)c1nnc(NC(=O)CCCOc2ccccc2)s1,train,5,0,1,102898 +neg,NEG-C002454,CC(C)c1nnc(NC(=O)CSc2nnc3c(n2)[nH]c2ccccc23)s1,train,8,0,1,124947 +neg,NEG-C002455,CC(C)c1nnc(NC(=O)Cn2cc(Br)cn2)s1,train,5,0,1,2299 +neg,NEG-C002456,CC(C)c1nnc(NC(=O)c2nc(S(C)(=O)=O)ncc2Br)s1,train,13,0,1,12395 +neg,NEG-C002459,CC(C)c1nnc2n1CCN(C(=O)c1cc(-c3cccs3)[nH]n1)C2,train,8,0,1,518432 +neg,NEG-C002460,CC(C)c1nnsc1C(=O)O,train,4,0,1,430615 +neg,NEG-C002461,CC(C)c1noc(C2CCN(c3ncnc(Nc4ccc(S(C)(=O)=O)cc4F)c3[N+](=O)[O-])CC2)n1,train,8,0,1,317319 +neg,NEG-C002462,CC(C)c1noc(CCC(=O)Nc2ccc(C(=O)O)cc2)n1,train,8,0,1,96917 +neg,NEG-C002463,CC(C)c1noc(CCCN2CC(=O)C(c3nc4ccccc4[nH]3)=C2N)n1,train,8,0,1,534981 +neg,NEG-C002464,CC(C)c1noc(CN2CCN(c3nc(C4CC4)cc(=O)[nH]3)CC2)n1,train,4,0,1,193601 +neg,NEG-C002466,CC(C)c1oc2cc(O)ccc2c(=O)c1-c1nc2ccccc2n1C,train,6,0,1,277861 +neg,NEG-C002467,CC(C)c1occ(C(F)(F)F)c1C(=O)O,train,16,0,1,446151 +neg,NEG-C002468,CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(/C=C/c2cccc(C(=O)O)c2)c(Cl)c1,train,2,0,1,497274 +neg,NEG-C002469,CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21,train,8,0,1,549127 +neg,NEG-C002470,CC(C)n1c(=O)[nH]c2cc(-c3noc(CN4C(=O)COc5ccc(Cl)cc54)n3)ccc21,train,2,0,1,304922 +neg,NEG-C002473,CC(C)n1c(NC2CCCCC2)nc2c1c(=O)n(C)c(=O)n2C,train,8,0,1,153759 +neg,NEG-C002475,CC(C)n1cc(C(=O)N2CCOc3cc(O)ccc3C2)cn1,train,5,0,1,138275 +neg,NEG-C002476,CC(C)n1cc(C(=O)NCCc2c[nH]c3ccccc23)c2ccccc2c1=O,train,5,0,1,547007 +neg,NEG-C002477,CC(C)n1cc(C(=O)O)c2ccccc2c1=O,train,5,0,1,40753 +neg,NEG-C002478,CC(C)n1cc(NC(=O)c2cc(C3CCCCC3)[nH]n2)cn1,train,5,0,1,151265 +neg,NEG-C002479,CC(C)n1cc(NC(=O)c2ccc3c(c2)NC(=O)CO3)cn1,train,8,0,1,457477 +neg,NEG-C002480,CC(C)n1cc(S(=O)(=O)NC2CCC(F)(F)CC2)cn1,train,8,0,1,506236 +neg,NEG-C002481,CC(C)n1cc2c(n1)C(NC(=O)Cc1c[nH]c3cccc(Cl)c13)CCC2,train,7,0,1,288792 +neg,NEG-C002482,CC(C)n1ccc(C(=O)N2C[C@@H](C(=O)O)[C@H](c3ccccc3)C2)n1,train,5,0,1,221003 +neg,NEG-C002483,CC(C)n1ccc(C(=O)NC(C(=O)O)c2ccccc2F)n1,train,5,0,1,92846 +neg,NEG-C002484,CC(C)n1ccc2c(NC(=O)CCCn3cnnn3)cccc21,train,8,0,1,463350 +neg,NEG-C002485,CC(C)n1ccc2c(NC(=O)c3cn(C)c(=O)c4ccccc34)cccc21,train,2,0,1,544952 +neg,NEG-C002488,CC(C)n1cnc2c(NCc3nc4c(F)c(F)ccc4[nH]3)nc(N3CCCC[C@H]3CCO)nc21,train,5,0,1,547749 +neg,NEG-C002489,CC(C)n1cnc2cc(CNC(=O)Cc3c[nH]c4ccccc34)ccc21,train,5,0,1,313520 +neg,NEG-C002491,CC(C)n1cnnc1C1CCN(C(=O)c2cncc(O)c2)CC1,train,5,0,1,146362 +neg,NEG-C002492,CC(C)n1cnnc1CNC(=O)C1CCOc2ccccc21,train,8,0,1,519116 +neg,NEG-C002493,CC(C)n1nc(-c2cc3cc(O)ccc3[nH]2)c2c(N)ncnc21,train,4,0,1,128869 +neg,NEG-C002496,CC(C)n1nc(C(=O)O)c2ccccc2c1=O,train,5,0,1,24315 +neg,NEG-C002497,CC(C)n1ncc(C(=O)Nc2ccc(Cl)cc2)c1N,train,5,0,1,42947 +neg,NEG-C002499,CC(C)n1ncc(Cl)c1C(=O)O,train,8,0,1,434097 +neg,NEG-C002500,CC(C)n1ncc2c(C(=O)O)cc(C3CC3)nc21,train,8,0,1,43370 +neg,NEG-C002501,CC(C)n1ncc2cc(C(=O)N3CCc4ccc(O)cc4C3)cnc21,train,4,0,1,253832 +neg,NEG-C002503,CC(C)n1ncc2ccc(NC(=O)c3cc(-c4ccco4)[nH]n3)cc21,train,8,0,1,207866 +neg,NEG-C002504,CC(C)n1nccc1-c1nnc(NC(=O)COc2ccccc2)o1,train,8,0,1,131969 +neg,NEG-C002505,CC(C)n1nccc1C(=O)N[C@H]1CCC(=O)N[C@@H]1c1ccccc1,train,7,0,1,225149 +neg,NEG-C002506,CC(C)n1nccc1C(=O)Nc1cnn(CC(N)=O)c1,train,8,0,1,29866 +neg,NEG-C002507,CC(C)n1nccc1C(=O)O,train,5,0,1,557666 +neg,NEG-C002509,CC(C)n1ncnc1CNC(=O)c1cncc(-c2ccccc2)c1,train,4,0,1,214481 +neg,NEG-C002510,CC(C)n1ncnc1CNS(=O)(=O)CC12CCC(CC1)C2,train,5,0,1,79335 +neg,NEG-C002511,CC(C)n1ncnc1CNS(=O)(=O)c1ccc2c(c1)CCC2,train,5,0,1,106295 +neg,NEG-C002512,CC(C)n1nnc(C(=O)O)c1C(F)(F)F,train,5,0,1,433692 +neg,NEG-C002513,CC(C)n1nnc2ccc(NC(=O)CCn3cccc3)cc2c1=O,train,16,0,2,177245 +neg,NEG-C002514,CC(C/C=C/CC(C)C(=O)O)C(=O)O,train,5,0,1,5489 +neg,NEG-C002516,CC(C1CC1)N(Cc1ccccc1)S(=O)(=O)c1c[nH]c(C(=O)O)c1,train,8,0,1,180358 +neg,NEG-C002517,CC(C1CC1)n1cc(NC(=O)c2cc[nH]c2C2CC2)cn1,train,5,0,1,143221 +neg,NEG-C002518,CC(C1CC1)n1nccc1NC(=O)c1coc(C2CCOCC2)n1,train,4,0,1,188357 +neg,NEG-C002519,CC(C1CCCCC1)N(C)S(=O)(=O)c1ccc2[nH]c(=O)[nH]c(=O)c2c1,train,8,0,1,190523 +neg,NEG-C002521,CC(CC(=O)C[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O,train,8,0,1,407020 +neg,NEG-C002523,CC(CC(=O)C[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O,train,4,0,1,407203 +neg,NEG-C002524,CC(CC(=O)C[C@](C)(O)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O,train,8,0,1,407231 +neg,NEG-C002525,CC(CC(=O)NCc1cccnc1-n1ccnc1)NC(=O)C1CCCCC1,train,5,0,1,298109 +neg,NEG-C002526,CC(CC(=O)Nc1ccc(Br)cc1)n1cncn1,train,8,0,1,24865 +neg,NEG-C002527,CC(CC(=O)Nc1ccccc1-c1nn[nH]n1)CC(C)(C)C,train,16,0,2,151356 +neg,NEG-C002528,CC(CC(=O)O)C(=O)O,train,4,0,1,427851 +neg,NEG-C002529,CC(CC(=O)O)C1CCCN(S(=O)(=O)c2ccc(F)c(F)c2F)C1,train,8,0,1,98725 +neg,NEG-C002530,CC(CC(=O)O)CC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1,train,8,0,1,357676 +neg,NEG-C002531,CC(CC(=O)O)CC(=O)N1CCN(c2ccc(F)cc2)CC1,train,8,0,1,145135 +neg,NEG-C002532,CC(CC(=O)O)CC(=O)O,train,5,0,1,428595 +neg,NEG-C002533,CC(CC(=O)O)NC(=O)c1ccc(COc2ccc(F)cc2)o1,train,8,0,1,126866 +neg,NEG-C002534,CC(CC(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)/C=C/c1ccc(O)cc1,train,8,0,1,484908 +neg,NEG-C002535,CC(CCC(=O)O)C(=O)O,train,4,0,1,428577 +neg,NEG-C002536,CC(CCC(=O)O)CC(=O)O,train,5,0,1,431797 +neg,NEG-C002537,CC(CCC1(C)C(C)CCC2(C)C(C(=O)O)=CC(=O)CC21)CC(=O)O,train,8,0,1,540792 +neg,NEG-C002538,CC(CCC1(C)C(C)CCC2(CO)C(CO)=CCCC21)CC(=O)O,train,5,0,1,302182 +neg,NEG-C002543,CC(CCNC(=O)c1nnc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)o1)N1CCCCCC1,train,5,0,1,360712 +neg,NEG-C002544,CC(CCOC(=O)CCC(=O)O)CCC1(C)C(C)CCC2(C)C1CC(O)C(O)C2(C)O,train,5,0,1,494456 +neg,NEG-C002545,CC(CC[C@@]1(O)O[C@H]2C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,train,4,0,1,422794 +neg,NEG-C002546,CC(CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1,train,14,0,1,531148 +neg,NEG-C002547,CC(CCc1ccc(O)cc1)O[C@@H]1O[C@H](CO[C@@H]2OC(CO)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,train,5,0,1,326887 +neg,NEG-C002548,CC(CCc1ccc(O)cc1)O[C@@H]1O[C@H](CO[C@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,train,7,0,1,326875 +neg,NEG-C002550,CC(CCc1ccccc1)NC(=O)C(C)Sc1n[nH]c(-c2ccccc2F)n1,train,5,0,1,315367 +neg,NEG-C002551,CC(CCc1ccccc1)NC(=O)C1CCCCC1C(=O)O,train,8,0,1,476924 +neg,NEG-C002555,CC(CN(C)C)NC(=O)c1cccc2[nH]c(-c3ccncc3)nc12,train,6,0,1,221963 +neg,NEG-C002556,CC(CN)C(=O)Nc1cccc(Cn2cncn2)c1,train,5,0,1,47328 +neg,NEG-C002558,CC(CN1CCCC1=O)NC(=O)c1c(F)ccc(O)c1F,train,8,0,1,65652 +neg,NEG-C002559,CC(CN1CCCC1=O)NC(=O)c1ccc(OC(F)(F)F)cc1,train,2,0,1,513634 +neg,NEG-C002560,CC(CNC(=O)Nc1ccc2[nH]ncc2c1)c1ccccc1,train,8,0,1,171885 +neg,NEG-C002562,CC(CNC(=O)c1ccc2[nH]c(=O)n(C)c2c1)Cc1cccs1,train,8,0,1,523938 +neg,NEG-C002564,CC(CNC(=O)c1ccc2cc[nH]c2n1)N1CCN(C)CC1,train,2,0,1,151261 +neg,NEG-C002565,CC(CNC(=O)c1cccc(Br)c1)n1cncn1,train,7,0,1,24819 +neg,NEG-C002570,CC(CNC(Cc1c[nH]c2ccccc12)C(=O)O)c1ccccc1,train,8,0,1,286893 +neg,NEG-C002572,CC(CO)CCCC(C)(O)c1ccc(C(=O)O)cc1O,train,5,0,1,111877 +neg,NEG-C002573,CC(CO)CNC(=O)Nc1nnc(SC(F)(F)F)s1,train,8,0,1,435263 +neg,NEG-C002574,CC(CO)NC(=O)Nc1cnc(-c2cccc(C(F)(F)F)c2)cn1,train,7,0,1,89920 +neg,NEG-C002575,CC(CO[C@@H]1O[C@H](COC(=O)/C=C/c2ccc(O)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O)C1(O)COC(=O)C1,train,8,0,1,343733 +neg,NEG-C002578,CC(Cc1ccc(O)c(O)c1)C(C)Cc1ccc(O)c(O)c1,train,20,0,1,226559 +neg,NEG-C002579,CC(Cc1ccc(O)c(O)c1)C(C)Cc1ccc(O)c(OC(=O)c2ccc(O)cc2)c1,train,8,0,1,377848 +neg,NEG-C002580,CC(Cc1ccc(O)cc1)NCC(O)c1cc(O)cc(O)c1,train,10,0,1,185641 +neg,NEG-C002582,CC(Cc1ccccc1Cl)C(=O)NC(C)(C)c1nn[nH]n1,train,5,0,1,454702 +neg,NEG-C002584,CC(Cc1ccco1)N1CC(=O)C(c2nc(-c3ccccc3)cs2)=C1N,train,8,0,1,280139 +neg,NEG-C002585,CC(Cc1ccco1)N1CC(O)=C(c2nc3ccccc3[nH]2)C1=N,train,8,0,1,472999 +neg,NEG-C002586,CC(Cc1ccco1)NS(=O)(=O)Cc1ccc(C(F)(F)F)cc1,train,8,0,1,92711 +neg,NEG-C002587,CC(Cc1ccsc1)NC(=O)NCc1cn(C2CC2)c(=O)[nH]c1=O,train,8,0,1,143843 +neg,NEG-C002589,CC(Cc1nc(-c2ccccc2)no1)NC(=O)c1cccc(C#N)c1,train,8,0,1,241979 +neg,NEG-C002590,CC(Cc1nc(-c2ccccc2)no1)NC(=O)c1n[nH]c2c1CCC2,train,5,0,1,214897 +neg,NEG-C002593,CC(Cn1ccc2ccccc21)C(=O)O,train,5,0,1,449561 +neg,NEG-C002594,CC(Cn1cccn1)(NC(=O)C1CC=CC1)C(N)=O,train,5,0,1,49178 +neg,NEG-C002595,CC(Cn1cccn1)(NC(=O)c1cscc1Cl)C(N)=O,train,5,0,1,25101 +neg,NEG-C002596,CC(Cn1cnc2ccc(Br)cc2c1=O)C(=O)O,train,8,0,1,448989 +neg,NEG-C002597,CC(Cn1cnc2ccccc21)C(=O)O,train,8,0,1,12986 +neg,NEG-C002599,CC(Cn1nc(-c2cccs2)ccc1=O)C(=O)NCC(F)(F)F,train,5,0,1,60971 +neg,NEG-C002600,CC(Cn1ncc2ccccc21)C(=O)Nc1ccc(F)cc1,train,8,0,1,522566 +neg,NEG-C002601,CC(F)(F)C1(C(=O)Nc2cccc(CC(=O)O)c2)CC1,train,5,0,1,63367 +neg,NEG-C002603,CC(F)(F)c1ccc(C(=O)O)cc1,train,1,0,1,445154 +neg,NEG-C002605,CC(N)(C(=O)O)c1cccc(C(F)(F)F)c1,train,5,0,1,103 +neg,NEG-C002607,CC(N)=NCCSCC[C@H](N)C(=O)O,train,8,0,1,436453 +neg,NEG-C002608,CC(N)CC(=O)Nc1ccc(=O)n(Cc2ccc(Cl)c(Cl)c2)c1,train,5,0,1,129337 +neg,NEG-C002612,CC(NC(=O)C(Cc1ccccc1)Cc1ccccc1)c1ccc2c(c1)CC(=O)N2,train,5,0,1,550951 +neg,NEG-C002613,CC(NC(=O)C(F)(F)C(F)(F)C(=O)NC(C)C1CC2CCC1C2)C1CC2CCC1C2,train,8,0,1,346073 +neg,NEG-C002615,CC(NC(=O)C(c1ccccc1)N1CCC(O)CC1)C(=O)NCc1ccccc1,train,8,0,1,358732 +neg,NEG-C002616,CC(NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCCF,train,8,0,1,255210 +neg,NEG-C002622,CC(NC(=O)C1(c2cccc(Br)c2)CC1)c1ncn[nH]1,train,5,0,1,62704 +neg,NEG-C002623,CC(NC(=O)C1CCC1)C(=O)N1CCOCC1Cc1c[nH]c2ccccc12,train,8,0,1,322923 +neg,NEG-C002624,CC(NC(=O)C1CCC1)C(=O)O,train,5,0,1,501657 +neg,NEG-C002625,CC(NC(=O)C1CCCC1)C(=O)O,train,8,0,1,442913 +neg,NEG-C002626,CC(NC(=O)C1CCCCC1)C(=O)NCc1nc(C2CC2)no1,train,7,0,1,464647 +neg,NEG-C002627,CC(NC(=O)C1CCCN1C(=O)Cc1ccccc1)c1cccc(O)c1,train,5,0,1,487688 +neg,NEG-C002629,CC(NC(=O)C1CCN(C(=O)N2CCOc3ccc(Cl)cc32)CC1)c1ccccc1,train,5,0,1,355473 +neg,NEG-C002632,CC(NC(=O)C1CCOCC1)C(=O)O,train,7,0,1,443120 +neg,NEG-C002633,CC(NC(=O)C1CCc2ccccc2C1)C(C)C(=O)O,train,8,0,1,147100 +neg,NEG-C002634,CC(NC(=O)C1Cc2ccccc2CN1C(=O)OC(C)(C)C)C(=O)Nc1ccc2c(c1)OCCO2,train,5,0,1,387946 +neg,NEG-C002635,CC(NC(=O)C1Oc2ccccc2OC1C)c1ncn[nH]1,train,8,0,1,67182 +neg,NEG-C002636,CC(NC(=O)CC(=O)O)C(=O)Nc1ccccc1C(N)=O,train,5,0,1,43732 +neg,NEG-C002637,CC(NC(=O)CC(=O)O)c1nc(=O)c2ccccc2[nH]1,train,3,0,1,40544 +neg,NEG-C002638,CC(NC(=O)CC1C=CCC1)c1nc2ccccc2n1C(F)F,train,5,0,1,468483 +neg,NEG-C002639,CC(NC(=O)CC1CCCCC1)C(=O)NC1CCN(c2ccccn2)C1,train,5,0,1,301016 +neg,NEG-C002641,CC(NC(=O)CCCCC(N)=O)c1ccccc1NS(=O)(=O)c1cccs1,train,4,0,1,228705 +neg,NEG-C002642,CC(NC(=O)CCCNC(=O)c1cnccn1)c1nnc2ccccn12,train,5,0,1,468826 +neg,NEG-C002644,CC(NC(=O)CCn1cnc2c(N)ncnc21)c1ccccc1,train,5,0,1,518245 +neg,NEG-C002645,CC(NC(=O)CN(C1CCCCC1)S(C)(=O)=O)c1ccccc1,train,8,0,1,471456 +neg,NEG-C002646,CC(NC(=O)CNC(C)(C(N)=O)c1ccccc1)C(=O)N(C)C,train,5,0,1,464660 +neg,NEG-C002647,CC(NC(=O)CSc1nc(N)cc(N)n1)c1ccccc1,train,5,0,1,454591 +neg,NEG-C002650,CC(NC(=O)Cc1nnc(-c2cnccn2)o1)c1ccc(F)cc1,train,8,0,1,120836 +neg,NEG-C002651,CC(NC(=O)Cn1c(=O)oc2ccc(Cl)cc21)c1ccccc1,train,8,0,1,161189 +neg,NEG-C002653,CC(NC(=O)Cn1cnc(-c2ccccc2)cc1=O)c1ccccc1,train,5,0,1,280024 +neg,NEG-C002654,CC(NC(=O)Cn1nc(C(F)(F)F)cc1C1CC1)c1ccccc1,train,8,0,1,170740 +neg,NEG-C002655,CC(NC(=O)Cn1nnc(-c2ccccc2)n1)c1ccccc1,train,4,0,1,523176 +neg,NEG-C002656,CC(NC(=O)N1CC(c2ccccc2)C2COCCC21)c1ccc(NC(=O)NC2CC2)cc1,train,5,0,1,551477 +neg,NEG-C002657,CC(NC(=O)N1CCC(c2ccc(O)cc2)CC1)c1cccc(OC(F)F)c1,train,5,0,1,316993 +neg,NEG-C002658,CC(NC(=O)N1CCC2(CC1)NC(=O)N(C)C2=O)c1cccc(F)c1F,train,4,0,1,178968 +neg,NEG-C002659,CC(NC(=O)N1CCOC2(CCS(=O)(=O)C2)C1)c1nc2ccccc2[nH]1,train,8,0,1,188791 +neg,NEG-C002660,CC(NC(=O)NC(CO)CC(O)C(C)(C)C)c1ccc(-c2ccncc2)cc1,train,5,0,1,345721 +neg,NEG-C002662,CC(NC(=O)NC1CC(C(=O)O)C1)C1CCCCC1,train,8,0,1,79012 +neg,NEG-C002663,CC(NC(=O)NCCc1cccc(Cl)c1)C(=O)NC(C)(C)C,train,4,0,1,152270 +neg,NEG-C002667,CC(NC(=O)Nc1nnc(C2CCCO2)s1)c1cccc(C(F)(F)F)c1,train,8,0,1,130441 +neg,NEG-C002669,CC(NC(=O)OC(C)(C)C)c1ccc(C(=O)O)cc1,train,5,0,1,74742 +neg,NEG-C002671,CC(NC(=O)[C@H]1CCCC(=O)N1)c1nc(C(C)(C)C)cs1,train,8,0,1,514938 +neg,NEG-C002673,CC(NC(=O)c1cc(C(F)(F)F)nn1C)C1CC2CCC1C2,train,8,0,1,105455 +neg,NEG-C002674,CC(NC(=O)c1cc(C2CC2)on1)c1nc2ccccc2[nH]1,train,5,0,1,127878 +neg,NEG-C002675,CC(NC(=O)c1cc(S(N)(=O)=O)c(Cl)o1)C1CC2CCC1C2,train,8,0,1,454859 +neg,NEG-C002677,CC(NC(=O)c1ccc(-c2ccn[nH]2)s1)C1(N2CCOCC2)CCCC1,train,8,0,1,536188 +neg,NEG-C002678,CC(NC(=O)c1ccc(-n2cccn2)cc1)C(C)C(=O)O,train,5,0,1,96512 +neg,NEG-C002679,CC(NC(=O)c1ccc(-n2cccn2)nc1)c1ccc(Cl)cc1,train,5,0,1,161326 +neg,NEG-C002680,CC(NC(=O)c1ccc(Cl)cc1)c1nnc2ccccn12,train,5,0,1,512311 +neg,NEG-C002681,CC(NC(=O)c1ccc(F)cc1)c1ccc(Br)cc1,train,8,0,1,84866 +neg,NEG-C002683,CC(NC(=O)c1ccc(NC(=O)C2CC2)cc1)c1ccccc1,train,6,0,1,252250 +neg,NEG-C002684,CC(NC(=O)c1ccc(Nc2ncccn2)cc1)C(O)c1ccccc1,train,5,0,1,283009 +neg,NEG-C002685,CC(NC(=O)c1ccc(Oc2nccnc2N2CCSCC2)cc1)c1ccc(F)cc1,train,6,0,1,352157 +neg,NEG-C002687,CC(NC(=O)c1ccc2cncn2c1)c1cccc(OC(F)F)c1,train,5,0,1,161591 +neg,NEG-C002688,CC(NC(=O)c1cccc(CC#N)c1)c1ccccc1NS(C)(=O)=O,train,8,0,1,529589 +neg,NEG-C002690,CC(NC(=O)c1ccccc1C(=O)O)c1ccc(-n2ccnc2)cc1,train,8,0,1,243719 +neg,NEG-C002691,CC(NC(=O)c1ccccc1N)C(=O)O,train,5,0,1,446887 +neg,NEG-C002692,CC(NC(=O)c1ccccc1NC(=O)c1cccnc1)c1ccccc1,train,8,0,1,306988 +neg,NEG-C002693,CC(NC(=O)c1ccccc1O)c1nc(C(F)(F)F)n[nH]1,train,5,0,1,22489 +neg,NEG-C002694,CC(NC(=O)c1cccnc1)c1nc2ccccc2[nH]1,train,8,0,1,88176 +neg,NEG-C002697,CC(NC(=O)c1ccoc1)C(=O)N1CCN(CC(F)(F)F)CC1,train,5,0,1,71111 +neg,NEG-C002699,CC(NC(=O)c1ccsc1)C(=O)Nc1nc2ccccc2[nH]1,train,5,0,1,88268 +neg,NEG-C002700,CC(NC(=O)c1cn(C)c2c(=O)n(Cc3ccccc3)c(=O)[nH]c12)c1ccccc1,train,6,0,1,351216 +neg,NEG-C002701,CC(NC(=O)c1cn(CC(=O)O)nn1)C1CCC(F)(F)CC1,train,8,0,1,48505 +neg,NEG-C002702,CC(NC(=O)c1cn[nH]c1-c1ccc(Cl)cc1)c1cccc(NS(C)(=O)=O)c1,train,8,0,1,248375 +neg,NEG-C002706,CC(NC(=O)c1noc2c1COCC2)(C(=O)O)c1ccccc1,train,5,0,1,127683 +neg,NEG-C002708,CC(NC(=S)Nc1ccc(F)cc1)c1ccccc1,train,8,0,1,457028 +neg,NEG-C002709,CC(NCc1nc(=O)c2sccc2[nH]1)c1ccccc1,train,5,0,1,90977 +neg,NEG-C002710,CC(NS(=O)(=O)N1CCc2ccccc2C1)C(=O)O,train,5,0,1,29545 +neg,NEG-C002712,CC(NS(=O)(=O)c1ccc(Br)cc1)C(=O)Nc1ccccc1Sc1ccccc1,train,5,0,1,541351 +neg,NEG-C002714,CC(NS(=O)(=O)c1ccc(Cl)c2ccccc12)c1ccccc1,train,2,0,1,203329 +neg,NEG-C002717,CC(NS(=O)(=O)c1ccc2c(cnn2C(C)C)c1)C(=O)O,train,8,0,1,47165 +neg,NEG-C002718,CC(NS(=O)(=O)c1cccc(C(=O)O)c1)c1cc(F)ccc1F,train,8,0,1,456165 +neg,NEG-C002719,CC(NS(=O)(=O)c1ccsc1C(=O)O)c1ccc(F)c(F)c1,train,5,0,1,36739 +neg,NEG-C002720,CC(NS(C)(=O)=O)c1nnc(N2CC=C(c3cccc(Cl)c3)CC2)n1C,train,5,0,1,185995 +neg,NEG-C002721,CC(NS(C)(=O)=O)c1nnc2n1-c1ccc(Br)cc1C(c1ccccc1Cl)=NC2,train,8,0,1,242349 +neg,NEG-C002722,CC(Nc1c(C#N)c(=O)n(C)c(=O)n1C)c1ccsc1,train,8,0,1,42350 +neg,NEG-C002723,CC(Nc1ccc(Br)cc1)C(=O)N/N=C/c1c[nH]c2ccccc12,train,8,0,1,528303 +neg,NEG-C002724,CC(Nc1ccc(C(N)=O)nn1)C1CCOCC1,train,5,0,1,31525 +neg,NEG-C002725,CC(Nc1nc(-c2cccnc2)nc2c1CCC2)c1cccc(S(N)(=O)=O)c1,train,5,0,1,285389 +neg,NEG-C002726,CC(Nc1ncnc2ccsc12)C(=O)NC(C)(C)C,train,8,0,1,49481 +neg,NEG-C002727,CC(Nc1ncnc2nc[nH]c12)C(=O)NC(C)(C)C,train,8,0,1,31729 +neg,NEG-C002728,CC(O)(C(=O)NC1CC(O)C1)c1ccc(F)c(Br)c1,train,8,0,1,42715 +neg,NEG-C002729,CC(O)(C(=O)O)C(O)COC(=O)/C=C/c1ccc(O)c(O)c1,train,5,0,1,67762 +neg,NEG-C002730,CC(O)(C(=O)O)C1CCC2(C)C1CCC1(C)C2CCC2C3(C)CCC(O)C(C)(COC4OC(CO)C(O)C(O)C4O)C3CCC21C,train,4,0,1,416817 +neg,NEG-C002731,CC(O)(C(=O)O)C1CCOC1,train,8,0,1,431777 +neg,NEG-C002732,CC(O)(C(=O)O)C1CCOCC1,train,8,0,1,436192 +neg,NEG-C002733,CC(O)(C(=O)O)c1ccc(-c2ccccc2)c(F)c1,train,5,0,1,85987 +neg,NEG-C002735,CC(O)(C(=O)O)c1cccc(C(F)(F)F)c1,train,8,0,1,9055 +neg,NEG-C002736,CC(O)(C(=O)O)c1cccc(F)c1,train,8,0,1,446189 +neg,NEG-C002737,CC(O)(C(=O)O)c1cccc2ccccc12,train,8,0,1,39013 +neg,NEG-C002739,CC(O)(CC(=O)O)CC(=O)O,train,10,0,1,428600 +neg,NEG-C002740,CC(O)(CC(=O)O)CC(=O)OC1[C@H](OC(=O)/C=C/c2ccc(O)c(O)c2)CC(O)(C(=O)O)C[C@H]1OC(=O)/C=C/c1ccc(O)c(O)c1,train,8,0,1,408775 +neg,NEG-C002741,CC(O)(CC(=O)O)CC(=O)OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,train,5,0,1,269684 +neg,NEG-C002743,CC(O)(CCO)CC(=O)O,train,5,0,1,428829 +neg,NEG-C002744,CC(O)(CCc1ccccc1)C(=O)NC1CCCOc2ccccc21,train,5,0,1,320932 +neg,NEG-C002746,CC(O)(CCc1ccccc1)CNC(=O)CN1C(=O)CCC1=O,train,8,0,1,187148 +neg,NEG-C002747,CC(O)(CCc1ccccc1)CNC(=O)COc1ccc(F)cc1,train,8,0,1,258656 +neg,NEG-C002748,CC(O)(CCc1ccccc1)CNC(=O)Nc1ccc2c(c1)OCO2,train,8,0,1,259289 +neg,NEG-C002749,CC(O)(CCc1ccccc1)CNC(=O)Nc1cccs1,train,7,0,1,142240 +neg,NEG-C002750,CC(O)(CCc1ccccc1)CNC(=O)c1ccc(Cl)cc1,train,8,0,1,216290 +neg,NEG-C002751,CC(O)(CCc1ccccc1)CNC(=O)c1cccc2ccccc12,train,5,0,1,336898 +neg,NEG-C002753,CC(O)(CN1Cc2ccccc2C1=O)C(=O)O,train,8,0,1,449653 +neg,NEG-C002754,CC(O)(CNC(=O)C(F)(F)F)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1,train,8,0,1,36972 +neg,NEG-C002755,CC(O)(CNC(=O)C1(c2ccccc2)CCOCC1)c1cccs1,train,8,0,1,535445 +neg,NEG-C002758,CC(O)(CNC(=O)C1CCCN(C(=O)Cc2ccccc2)C1)c1ccc(F)cc1,train,5,0,1,356685 +neg,NEG-C002760,CC(O)(CNC(=O)CCc1ccc(C(F)(F)F)cc1)c1ccco1,train,5,0,1,467841 +neg,NEG-C002761,CC(O)(CNC(=O)CCc1ccccc1F)c1cc2ccccc2o1,train,5,0,1,282015 +neg,NEG-C002763,CC(O)(CNC(=O)Cc1ccc(F)cc1)Cc1ccsc1,train,8,0,1,134324 +neg,NEG-C002765,CC(O)(CNC(=O)Cc1ccsc1)c1cc2ccccc2o1,train,5,0,1,169448 +neg,NEG-C002766,CC(O)(CNC(=O)NCc1ccc(Cl)cc1)Cc1ccsc1,train,5,0,1,136755 +neg,NEG-C002767,CC(O)(CNC(=O)NCc1ccc(F)cc1)c1ccc2c(c1)OCO2,train,9,0,2,213174 +neg,NEG-C002768,CC(O)(CNC(=O)NCc1cccs1)c1cc2ccccc2o1,train,5,0,1,468000 +neg,NEG-C002769,CC(O)(CNC(=O)Nc1cccc(C(F)(F)F)c1)c1cccs1,train,8,0,1,89745 +neg,NEG-C002770,CC(O)(CNC(=O)c1c(F)cccc1Cl)Cc1ccco1,train,5,0,1,456801 +neg,NEG-C002771,CC(O)(CNC(=O)c1c[nH]c(=O)c(C(F)(F)F)c1)c1ccccc1,train,8,0,1,123122 +neg,NEG-C002773,CC(O)(CNC(=O)c1cc(Br)cs1)c1ccco1,train,13,0,1,23403 +neg,NEG-C002774,CC(O)(CNC(=O)c1cc2ccccc2o1)Cc1ccsc1,train,8,0,1,169494 +neg,NEG-C002775,CC(O)(CNC(=O)c1cc2ccccc2o1)c1cccs1,train,5,0,1,125134 +neg,NEG-C002776,CC(O)(CNC(=O)c1cc2ccccc2s1)c1ccco1,train,8,0,1,125139 +neg,NEG-C002777,CC(O)(CNC(=O)c1ccc(-c2ccccc2)cc1)c1ccco1,train,4,0,1,280857 +neg,NEG-C002779,CC(O)(CNC(=O)c1ccc(F)cc1F)c1ccc2c(c1)OCO2,train,5,0,1,466040 +neg,NEG-C002780,CC(O)(CNC(=O)c1ccc(OC(F)(F)F)cc1)c1ccco1,train,8,0,1,87593 +neg,NEG-C002781,CC(O)(CNC(=O)c1ccc2c(c1)OCO2)C(=O)O,train,8,0,1,26066 +neg,NEG-C002782,CC(O)(CNC(=O)c1ccc2c(c1)OCO2)c1cccs1,train,5,0,1,91671 +neg,NEG-C002783,CC(O)(CNC(=O)c1ccc2ncsc2c1)c1ccco1,train,8,0,1,87953 +neg,NEG-C002784,CC(O)(CNC(=O)c1ccccc1C(F)(F)F)Cc1ccco1,train,8,0,1,126330 +neg,NEG-C002786,CC(O)(CNC(=O)c1ccsc1)c1cc2ccccc2s1,train,5,0,1,125025 +neg,NEG-C002788,CC(O)(CNC(=O)c1csc2cncn12)C(F)(F)F,train,8,0,1,67 +neg,NEG-C002789,CC(O)(CNS(=O)(=O)CCc1ccccc1)c1ccco1,train,8,0,1,104920 +neg,NEG-C002790,CC(O)(CNS(=O)(=O)Cc1cccc(F)c1)Cc1ccsc1,train,8,0,1,458798 +neg,NEG-C002791,CC(O)(CNS(=O)(=O)Cc1ccccc1)c1ccc2c(c1)OCO2,train,8,0,1,178151 +neg,NEG-C002793,CC(O)(CNS(=O)(=O)Cc1ccccc1Cl)c1cccs1,train,8,0,1,65579 +neg,NEG-C002794,CC(O)(CNS(=O)(=O)c1ccc(C(F)(F)F)cc1)c1ccco1,train,8,0,1,61197 +neg,NEG-C002795,CC(O)(CNS(=O)(=O)c1ccc2c(c1)CCCC2)c1cccs1,train,8,0,1,185525 +neg,NEG-C002798,CC(O)(CNc1ncnc2cnccc12)Cc1ccsc1,train,8,0,1,457808 +neg,NEG-C002800,CC(O)(CO)CNC(=O)C1CCCN(C(=O)C2CC2)C1,train,5,0,1,79102 +neg,NEG-C002802,CC(O)(Cn1cc(C(F)(F)F)ccc1=O)C(=O)O,train,8,0,1,502647 +neg,NEG-C002803,CC(O)(Cn1ccc2sccc2c1=O)C(=O)O,train,8,0,1,12321 +neg,NEG-C002805,CC(O)/C=C/C1OC(=O)CC1Nc1ccc(C(=O)O)cc1,train,3,0,1,97941 +neg,NEG-C002806,CC(O)/C=C/C1OC(=O)CC1Nc1ccc(C=O)cc1,train,5,0,1,97872 +neg,NEG-C002807,CC(O)C(=O)N/N=C/c1cc2c(cc1Br)OCO2,train,8,0,1,447695 +neg,NEG-C002808,CC(O)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C)C(=O)NC(C(=O)O)C(C)C)C(C)C)C(C)C)C(C)C,train,7,0,1,390115 +neg,NEG-C002811,CC(O)C(CCCCCCCCCCCCCCCCC(=O)O)OC1OC(CO)C(O)C(O)C1O,train,6,0,1,496576 +neg,NEG-C002813,CC(O)C(NC(=O)C1CCCC1)C(=O)NCC(O)c1ccccc1F,train,5,0,1,476723 +neg,NEG-C002814,CC(O)C(O)(C(=O)OCc1cc(O)ccc1NC(=O)CCC(N)C(=O)O)C(C)O,train,10,0,1,235110 +neg,NEG-C002816,CC(O)C(O)(Cc1ccc(O)cc1)C(=O)OCc1ccc(OC2OC(CO)C(O)C(O)C2O)cc1,train,5,0,1,370489 +neg,NEG-C002817,CC(O)C(O)/C=C/C=C/C(=O)O[C@@H]1C=C(C(=O)O)[C@](O)(CO)[C@@]2(C)CCCC(C)(C)[C@H]12,train,5,0,1,360900 +neg,NEG-C002818,CC(O)C(O)c1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O,train,6,0,1,160706 +neg,NEG-C002820,CC(O)CCC(/C=C/CCC(=O)O)OC1OC(CO)C(O)C(O)C1O,train,8,0,1,155203 +neg,NEG-C002821,CC(O)CCC/C=C/C1CC(O)CC1C(O)/C=C/C(=O)O,train,5,0,1,154449 +neg,NEG-C002823,CC(O)CCCCCCCCCC(=O)Cc1cc(O)cc(O)c1,train,5,0,1,272446 +neg,NEG-C002824,CC(O)CCCCCCCCCCCC(O)CC(=O)O,train,5,0,1,155397 +neg,NEG-C002825,CC(O)CCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,train,5,0,1,153281 +neg,NEG-C002826,CC(O)CNC(=O)Cn1cc(-c2ccccc2)nn1,train,5,0,1,45855 +neg,NEG-C002828,CC(O)CNS(=O)(=O)c1c[nH]c2ncccc12,train,5,0,1,3337 +neg,NEG-C002829,CC(O)Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O,train,4,0,1,160557 +neg,NEG-C002830,CC(O)Cc1cn(CCc2nc3ccccc3c(=O)[nH]2)nn1,train,5,0,1,97293 +neg,NEG-C002833,CC(O)c1ncc(C(=O)NC2(C)CCOCC2)s1,train,5,0,1,31310 +neg,NEG-C002834,CC(O)c1ncc(C(=O)O)s1,train,5,0,1,430259 +neg,NEG-C002835,CC(OC(=O)NCC1(CC(=O)O)CCCCC1)OC(=O)C(C)C,train,9,0,1,154796 +neg,NEG-C002837,CC(OC(=O)c1ccccc1C(=O)O)c1ccccc1C(F)(F)F,train,8,0,1,157884 +neg,NEG-C002839,CC(Oc1cc(Cl)ccc1Cl)C(=O)N/N=C/c1ccnn1C,train,5,0,1,60313 +neg,NEG-C002840,CC(Oc1ccc(C(=O)Nc2c(C(C)C)cccc2C(C)C)cc1)C(=O)NN,train,8,0,1,344312 +neg,NEG-C002842,CC(Oc1ccc(Cl)cc1)C(=O)N/N=C/c1ccsc1,train,5,0,1,58819 +neg,NEG-C002843,CC(Oc1ccc(Cl)cc1)C(=O)NNC(=O)CC1CCS(=O)(=O)C1,train,8,0,1,102038 +neg,NEG-C002844,CC(Oc1ccc(Cl)cc1Cl)C(=O)N/N=C1/CCCc2ccccc21,train,5,0,1,244643 +neg,NEG-C002845,CC(Oc1ccc(Cl)cc1Cl)C(=O)NCc1ccncc1,train,5,0,1,86726 +neg,NEG-C002846,CC(Oc1ccc(Cl)cc1Cl)C(=O)Nc1nnn(C)n1,train,4,0,1,11168 +neg,NEG-C002847,CC(Oc1ccc(Cl)cc1Cl)c1nc(-c2nonc2N)no1,train,5,0,1,34945 +neg,NEG-C002848,CC(Oc1ccc(F)c(F)c1)C(=O)O,train,8,0,1,502631 +neg,NEG-C002849,CC(Oc1ccc(F)cc1Cl)C(=O)O,train,8,0,1,445039 +neg,NEG-C002850,CC(Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,train,8,0,1,401702 +neg,NEG-C002854,CC(Oc1ccc2ncc(/C=C/C(=O)O)c(C3CC3)c2c1)c1c(Cl)cccc1C1CC1,train,5,0,1,383997 +neg,NEG-C002855,CC(Oc1cccc(C(C)(C)C)c1)C(=O)N(C)CCC(=O)O,train,8,0,1,195196 +neg,NEG-C002856,CC(Oc1cccc(Cl)c1)C(=O)Nc1ccc2c(c1)Sc1ncccc1C(=O)N2C,train,8,0,1,328941 +neg,NEG-C002857,CC(Oc1cccc(Cl)c1)c1nc(-c2ccc(=O)[nH]c2)no1,train,4,0,1,83251 +neg,NEG-C002858,CC(Oc1cccc(F)c1)C(=O)O,train,8,0,1,446181 +neg,NEG-C002859,CC(Oc1cccc2ccccc12)C(=O)O,train,5,0,1,39021 +neg,NEG-C002861,CC(Oc1ccccc1)C(=O)N1CCc2c(nc3cc(-c4ccccc4)[nH]n3c2=O)C1,train,8,0,1,548782 +neg,NEG-C002863,CC(Oc1ccccc1)C(=O)NCc1cc(-c2ccncc2)nn1C,train,8,0,1,253930 +neg,NEG-C002864,CC(Oc1ccccc1)C(=O)NCc1nnnn1C1CCCCC1,train,8,0,1,191232 +neg,NEG-C002865,CC(Oc1ccccc1)C(=O)Nc1cccc(-c2cnc3n2CCC3)c1,train,8,0,1,311058 +neg,NEG-C002866,CC(Oc1ccccc1)C(=O)Nc1nnc(CC(C)(C)C)s1,train,5,0,1,520003 +neg,NEG-C002868,CC(Oc1ccccc1Cl)C(=O)Nc1ccc2onc(CN3CCOCC3)c2c1,train,8,0,1,312351 +neg,NEG-C002869,CC(Oc1ccccc1F)C(=O)Nc1ccc(-c2nc(-c3ccccc3)no2)cc1,train,8,0,1,348118 +neg,NEG-C002870,CC(Oc1ccccc1F)C(=O)O,train,8,0,1,446215 +neg,NEG-C002872,CC(SC(F)(F)F)C(=O)Nc1ncnn1-c1ncccn1,train,5,0,1,9013 +neg,NEG-C002873,CC(Sc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,train,8,0,1,254870 +neg,NEG-C002875,CC(Sc1nc2c(N)ncnc2n1Cc1ccccc1)C(=O)O,train,5,0,1,91286 +neg,NEG-C002876,CC(Sc1nc2c(cnn2-c2cccc(Cl)c2)c(=O)[nH]1)C(N)=O,train,8,0,1,57469 +neg,NEG-C002877,CC(Sc1nc2ccccc2[nH]1)C(=O)N/N=C/c1cc(Br)ccc1O,train,5,0,1,466020 +neg,NEG-C002878,CC(Sc1nnc(-c2ccco2)n1CCC(N)=O)C(=O)NC(=O)NC1CC1,train,8,0,1,144423 +neg,NEG-C002879,CC(c1c[nH]c2ccccc12)C(O)C(=O)O,train,5,0,1,26061 +neg,NEG-C002880,CC(c1cc(F)ccc1F)N(C)S(=O)(=O)c1ccc2[nH]c(=O)[nH]c(=O)c2c1,train,8,0,1,522207 +neg,NEG-C002881,CC(c1ccc(Cl)cc1)N(C)C(=O)C1CCc2n[nH]nc2C1,train,5,0,1,136886 +neg,NEG-C002882,CC(c1cccc(C#N)c1)N(C)C(=O)CCc1[nH]nc2ccccc12,train,8,0,1,282858 +neg,NEG-C002883,CC(c1cccc(O)c1)N(C)C(=O)NC1CCCCCC1,train,5,0,1,195515 +neg,NEG-C002884,CC(c1cccc(O)c1)N(C)C(=O)c1cn(C(C)(C)C)nn1,train,8,0,1,148832 +neg,NEG-C002885,CC(c1ccccc1)C1CC(=O)N(c2ccc(Cl)c(Cl)c2)C1=O,train,3,0,1,527349 +neg,NEG-C002887,CC(c1ccccc1)N1CC(C(=O)O)CC1=O,train,8,0,1,44185 +neg,NEG-C002888,CC(c1ccccc1)S(=O)(=O)NC(=O)C1CCC(F)(F)CC1,train,8,0,1,102187 +neg,NEG-C002889,CC(c1ccccc1)c1nc(-c2ccc(NS(C)(=O)=O)cc2)no1,train,5,0,1,167857 +neg,NEG-C002890,CC(c1ccccc1)n1ccc(NC(=O)C2(C(=O)O)CC2)n1,train,5,0,1,130915 +neg,NEG-C002891,CC(c1ccccc1Cl)N1CCN(c2cc3nc[nH]c(=O)c3cc2[N+](=O)[O-])CC1,train,8,0,1,281515 +neg,NEG-C002893,CC(c1nc(C2(c3cccc(C(F)(F)F)c3)CCCCC2)no1)S(C)(=O)=O,train,5,0,1,220376 +neg,NEG-C002896,CC/C(=N/NC(=O)C1CC1c1ccccc1)c1cccc(Cl)c1,train,5,0,1,248163 +neg,NEG-C002897,CC/C(=N/NC(=O)CCn1nnc2ccccc21)c1ccccc1,train,4,0,1,214732 +neg,NEG-C002898,CC/C(=N/NC(=O)c1c(-c2ccccc2)noc1C)c1ccc(C)o1,train,5,0,1,533575 +neg,NEG-C002899,CC/C(=N\NC(=O)c1cccnc1)c1ccc(Br)s1,train,5,0,1,37711 +neg,NEG-C002900,CC/C(CC(c1ccccc1)c1c(O)c2ccccc2oc1=O)=N\NC(N)=S,train,8,0,1,486773 +neg,NEG-C002901,CC/C=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(COC(N)=O)CS[C@H]12)c1csc(N)n1,train,13,0,1,359036 +neg,NEG-C002902,CC/C=C/C(O)C(O)C1=C(C)C(=O)C2(O1)C(=O)NC(OC)(C(=O)c1ccccc1)C2O,train,1,0,1,545625 +neg,NEG-C002903,CC/C=C/C=C/C1(C)OC(OC)=C(C(=O)C2C(C)C(=O)c3cc(OC)c(O)c(O)c3C2(C)O)C1=O,train,5,0,1,387748 +neg,NEG-C002904,CC/C=C/CC1=C(CCCCCCCC(=O)O)CCC1=O,train,4,0,1,237191 +neg,NEG-C002905,CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCCNC(=O)c1ccccc1O,train,5,0,1,409468 +neg,NEG-C002907,CC/C=C\CC1C(=O)C=CC1(CCCCCCCC(=O)O)OC(C)=O,train,5,0,1,540787 +neg,NEG-C002908,CC/C=C\CC1C(CC(=O)O)CCC1OC1OC(CO)C(O)C(O)C1O,train,8,0,1,237949 +neg,NEG-C002909,CC/C=C\C[C@H]1C(=O)C=C[C@@H]1CCCCCCCC(=O)O,train,4,0,1,237186 +neg,NEG-C002910,CC/C=C\C[C@H]1C(=O)CC[C@@H]1CC(=O)O,train,5,0,1,31885 +neg,NEG-C002911,CC/C=C\[C@H](O)[C@H](O)C1=C(C)C(=O)[C@]2(O1)C(=O)N[C@@](OC)(C(=O)c1ccccc1)[C@@H]2O,train,5,0,1,545620 +neg,NEG-C002912,CC1(C(=O)N2CCc3cc(F)c(C(=O)O)cc3C2)CCCOC1,train,5,0,1,179575 +neg,NEG-C002916,CC1(C(=O)NCc2cccc(F)c2)CCCN(C(=O)CSc2ccccc2)C1,train,8,0,1,339061 +neg,NEG-C002917,CC1(C(=O)NS(=O)(=O)c2cc(Br)cs2)CC1,train,5,0,1,439291 +neg,NEG-C002918,CC1(C(=O)NS(=O)(=O)c2cccs2)CCOC1,train,7,0,1,4038 +neg,NEG-C002919,CC1(C(=O)Nc2ccccc2C(=O)O)Cc2ccccc2C(=O)O1,train,8,0,1,202737 +neg,NEG-C002920,CC1(C(=O)Nc2nc(-c3cccc(C(F)(F)F)c3)cs2)CCOCC1,train,6,0,1,166563 +neg,NEG-C002921,CC1(C(=O)O)CC(=O)N=C2C=CC=CN21,train,5,0,1,541 +neg,NEG-C002922,CC1(C(=O)O)CC(O)CN1,train,6,0,1,428662 +neg,NEG-C002923,CC1(C(=O)O)CC2CCC(C1)S2(=O)=O,train,8,0,1,442665 +neg,NEG-C002924,CC1(C(=O)O)CCC(C(=O)NNC(=O)c2ccccc2Cl)C1(C)C,train,5,0,1,182141 +neg,NEG-C002925,CC1(C(=O)O)CCCCN1C(=O)c1ccccc1,train,4,0,1,69984 +neg,NEG-C002926,CC1(C(=O)O)CCCN(C(=O)C2CC=CCC2)C1,train,4,0,1,77517 +neg,NEG-C002928,CC1(C(=O)O)CCCN(C(=O)Cc2cnn3ccccc23)C1,train,8,0,1,138287 +neg,NEG-C002929,CC1(C(=O)O)CCCN(C(=O)c2ccc(Cl)c3cccnc23)C1,train,5,0,1,166231 +neg,NEG-C002930,CC1(C(=O)O)CCCN(C(=O)c2ccccc2)C1,train,4,0,1,70020 +neg,NEG-C002932,CC1(C(=O)O)CCN(C(=O)C2CCC3(CC2)NC(=O)NC3=O)C1,train,5,0,1,108895 +neg,NEG-C002933,CC1(C(=O)O)CCN(C(=O)c2ccc(Cl)cc2F)C1,train,8,0,1,39424 +neg,NEG-C002934,CC1(C(=O)O)CCN(C(=O)c2ccccc2)CC1,train,6,0,1,69936 +neg,NEG-C002935,CC1(C(=O)O)CCOC12CC2(F)F,train,5,0,1,434791 +neg,NEG-C002936,CC1(C(=O)O)COc2ccccc2O1,train,8,0,1,904 +neg,NEG-C002938,CC1(C)C(=O)N(CC(=O)Nc2ccc3c(c2)OCO3)c2ccccc21,train,5,0,1,246533 +neg,NEG-C002939,CC1(C)C(=O)N([C@H]2CCc3c(O)cccc32)c2nc(Nc3cccc(CN4CCCC4)c3)ncc21,train,4,0,1,497393 +neg,NEG-C002940,CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1ccc(O)cc1,train,16,0,2,477671 +neg,NEG-C002941,CC1(C)C(=O)N2c3ccccc3C(O)(CC(C(=O)O)n3cnc4ccccc4c3=O)C2N1O,train,8,0,1,351427 +neg,NEG-C002945,CC1(C)C(=O)Nc2cc(C(=O)NCc3cccc(N4CCOCC4)n3)ccc21,train,5,0,1,318357 +neg,NEG-C002946,CC1(C)C(=O)Nc2cc(C(=O)NCc3ccccc3)ccc21,train,5,0,1,209861 +neg,NEG-C002947,CC1(C)C(=O)Nc2cc(C(=O)O)ccc21,train,5,0,1,11947 +neg,NEG-C002948,CC1(C)C(=O)Nc2ccc(C(=O)N3CCC(S(C)(=O)=O)C3)cc21,train,6,0,1,142907 +neg,NEG-C002949,CC1(C)C(=O)Nc2ccc(C(=O)NC3CCC(O)CC3)cc21,train,5,0,1,186689 +neg,NEG-C002950,CC1(C)C(=O)Nc2ccc(C(=O)Nc3ccc(-n4cnnc4)cc3)cc21,train,8,0,1,243985 +neg,NEG-C002951,CC1(C)C(C(=O)N2CCC(C(=O)O)CC2)C1(C)C,train,8,0,1,511634 +neg,NEG-C002955,CC1(C)C2CCC1(C)C(OC(=O)C(O)(CC(=O)O)CC(=O)O)C2,train,5,0,1,153296 +neg,NEG-C002956,CC1(C)C2CCC1(C)C(OC(=O)CC(O)(CC(=O)O)C(=O)O)C2,train,5,0,1,153301 +neg,NEG-C002957,CC1(C)C2CCC1(CS(=O)(=O)Nc1ccccn1)C(=O)C2,train,4,0,1,459524 +neg,NEG-C002958,CC1(C)C2CN(C(=O)c3ccc(C(=O)O)cc3)CC21,train,5,0,1,97753 +neg,NEG-C002959,CC1(C)C=CN2C(=O)C3=CCCN3C(=O)[C@@H]2C[C@@]12Nc1ccccc1C2=O,train,5,0,1,311232 +neg,NEG-C002963,CC1(C)C=Cc2c(ccc3c2[N+]([O-])=C2C3(O)CC34NC(=O)C5(CCCN5C3=O)CC4C2(C)C)O1,train,5,0,1,386836 +neg,NEG-C002964,CC1(C)C=Cc2cc(-c3coc4cc(O)ccc4c3=O)ccc2O1,train,5,0,1,275904 +neg,NEG-C002965,CC1(C)CC(=NNC(=O)c2cc(C(C)(C)C)[nH]n2)CC(C)(C)N1,train,8,0,1,197533 +neg,NEG-C002967,CC1(C)CC(=O)C/C(=N\NC(=O)c2sc3ccccc3c2Cl)C1,train,8,0,1,166188 +neg,NEG-C002968,CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2Cc1ccccc1,train,8,0,1,369837 +neg,NEG-C002969,CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(=S)[nH]c(=O)c1C2c1ccc(Cl)cc1Cl,train,5,0,1,242483 +neg,NEG-C002970,CC1(C)CC(=O)C2=C(C1)Nc1ccccc1NC2c1ccccn1,train,10,0,1,538865 +neg,NEG-C002971,CC1(C)CC(=O)C2=C(C1)Nc1nc(-c3ccccc3)nn1C2c1cccc(O)c1,train,6,0,1,351163 +neg,NEG-C002973,CC1(C)CC(=O)C=C(NCCN2CCN(C(=O)Cc3ccc(Cl)cc3)CC2)C1,train,5,0,1,546379 +neg,NEG-C002974,CC1(C)CC(=O)C=C(NNC(=O)c2ccc(C(C)(C)C)cc2)C1,train,6,0,1,536132 +neg,NEG-C002975,CC1(C)CC(=O)C=C(Nc2ccc3c(c2)Cc2ccccc2-3)C1,train,5,0,1,541876 +neg,NEG-C002978,CC1(C)CC(=O)c2c(O)cc(OCC(=O)Nc3cccc4ncccc34)cc2O1,train,5,0,1,331727 +neg,NEG-C002982,CC1(C)CC(NC(=O)C(F)(F)F)CC(C)(CNC(=O)C(F)(F)F)C1,train,8,0,1,75178 +neg,NEG-C002984,CC1(C)CC(NC(=O)CCc2nc(-c3cccs3)no2)c2ccc(F)cc2O1,train,5,0,1,538298 +neg,NEG-C002985,CC1(C)CC(NC(=O)Cn2ccc(C(F)(F)F)n2)C(C)(C)O1,train,8,0,1,510993 +neg,NEG-C002986,CC1(C)CC(NC(=O)Nc2ccc(C(N)=O)nc2)CCO1,train,5,0,1,75840 +neg,NEG-C002988,CC1(C)CC(NC(=O)Nc2nnc(C(C)(C)C)s2)CCO1,train,8,0,1,79327 +neg,NEG-C002989,CC1(C)CC(NC(=O)c2cc(-c3ccccc3O)n[nH]2)CO1,train,8,0,1,138312 +neg,NEG-C002990,CC1(C)CC(NC(=O)c2cc[nH]c(=O)c2)c2ccccc2O1,train,5,0,1,171487 +neg,NEG-C002991,CC1(C)CC(NC(=O)c2ccc(-n3cnnn3)cc2Cl)CCO1,train,5,0,1,98556 +neg,NEG-C002992,CC1(C)CC(NC(=O)c2cccc(C(=O)O)n2)CCO1,train,6,0,1,71681 +neg,NEG-C002993,CC1(C)CC(NC(=O)c2ccnc3ccncc23)CCS1(=O)=O,train,5,0,1,138757 +neg,NEG-C002995,CC1(C)CC(c2nc(-c3ncn[nH]3)no2)c2ccccc2O1,train,5,0,1,512953 +neg,NEG-C002996,CC1(C)CC1(C(=O)O)c1cccc(C#N)c1,train,5,0,1,40732 +neg,NEG-C002997,CC1(C)CC2(CC(c3cccs3)c3cc(Cl)c(O)cc3O2)NC(=S)N1,train,8,0,1,212447 +neg,NEG-C003000,CC1(C)CC2C(O)C3=C(CC(C)(O)C2C1)C(=O)OC3O,train,8,0,1,111901 +neg,NEG-C003001,CC1(C)CC2C3=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(C)C5CCC4(C)C3(C)C=CC2(C(=O)O)CC1OC1OC(CO)C(O)C(O)C1O,train,4,0,1,423622 +neg,NEG-C003002,CC1(C)CC2C3=CCC4C5(C)CCC(OC6OC(CO)C(O)C(OC7OC(CO)C(O)C(OC8OC(CO)C(O)C(OC9OC(COC%10OC(CO)C(O)C(O)C%10O)C(O)C(O)C9O)C8O)C7O)C6O)C(C)(C)C5CCC4(C)C3(C)CCC2(C(=O)O)CC1O,train,3,0,1,428123 +neg,NEG-C003004,CC1(C)CC=C(c2nc(C3CC(C)(C)OC(C)(C)C3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1,train,6,0,1,395613 +neg,NEG-C003005,CC1(C)CCC(C)(C)c2c1cc(C(=O)Nc1cc(F)c(C(=O)O)c(F)c1)c(O)c2Cl,train,13,0,1,333270 +neg,NEG-C003006,CC1(C)CCC(C)(C)c2cc(C(=O)Nc3ccc(C(=O)O)cc3)ccc21,train,10,0,1,340305 +neg,NEG-C003007,CC1(C)CCC(C)(C)c2cc(NC(=O)c3ccc(C(=O)O)cc3)ccc21,train,11,0,1,340300 +neg,NEG-C003009,CC1(C)CCC(NC(=O)C2CC23CCOc2ccccc23)(C(N)=O)CC1,train,8,0,1,323997 +neg,NEG-C003011,CC1(C)CCC(NC(=O)c2ccc3cncn3c2)CC1,train,2,0,1,145253 +neg,NEG-C003012,CC1(C)CCC(NC(=O)c2ccnn2C2CCCC2)(C(N)=O)CC1,train,8,0,1,532030 +neg,NEG-C003013,CC1(C)CCC(c2ccc(Cl)cc2)=C(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(N[C@H](CCN5CCNCC5)CSc5ccccc5)c(S(=O)(=O)C(F)(F)F)c4)cc3)CC2)C1,train,4,0,1,423212 +neg,NEG-C003014,CC1(C)CCC(c2ccc(Cl)cc2)=C(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(N[C@H](CCN5CCOCC5)CSc5ccccc5)c(S(=O)(=O)C(F)(F)F)c4)cc3)CC2)C1,train,6,0,1,423203 +neg,NEG-C003015,CC1(C)CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C(=O)O)C5CCC43C)C2C1O,train,4,0,1,416376 +neg,NEG-C003016,CC1(C)CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(OC7OC(CO)C(O)C(O)C7O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(C)(C)C5CCC43C)C2C1,train,3,0,1,425923 +neg,NEG-C003018,CC1(C)CCCC1C(=O)NS(=O)(=O)c1cncc(Cl)c1,train,8,0,1,46540 +neg,NEG-C003019,CC1(C)CCCC2(C)C1C(O)C=C(CO)C2(O)C(=O)O,train,8,0,1,114206 +neg,NEG-C003020,CC1(C)CCCC2(C)C1C(O)C=C(CO)C2(O)CO,train,5,0,1,114980 +neg,NEG-C003022,CC1(C)CCCC2(C)C3=C(C(=O)OC3O)C(O)CC12,train,8,0,1,111770 +neg,NEG-C003023,CC1(C)CCCC2(C)C=C(C(=O)O)C(O)CC12,train,5,0,1,78524 +neg,NEG-C003025,CC1(C)CCCCC1NCc1csc(-c2cccc(C(=O)O)c2)n1,train,4,0,1,535532 +neg,NEG-C003026,CC1(C)CCCN(C(=O)NCCNc2nccc(C(F)(F)F)n2)CC1,train,5,0,1,152331 +neg,NEG-C003027,CC1(C)CCCN1C(=O)NCc1cccc(C(=O)O)c1,train,5,0,1,105740 +neg,NEG-C003028,CC1(C)CCC[C@@]2(C)C1[C@H](OC(=O)/C=C/C=C/C(=O)O)C=C1COC(=O)[C@@]12O,train,5,0,1,322566 +neg,NEG-C003029,CC1(C)CCN(S(=O)(=O)N2CCOC(C)(C)C2)C(C(=O)O)C1,train,8,0,1,511861 +neg,NEG-C003031,CC1(C)CC[C@]2(C(=O)NCC(F)(F)F)CC[C@]3(C)[C@H](C(=O)C[C@@H]4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,train,5,0,1,413347 +neg,NEG-C003032,CC1(C)CC[C@]2(C(=O)O)CCC3=C(CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O)[C@@](C)(C(=O)O)[C@@H]5CC[C@@]34C)[C@@H]2C1,train,6,0,1,404508 +neg,NEG-C003035,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)C(=O)C[C@H](O)[C@@](C)(CO)C5CC[C@]43C)[C@@H]2C1,train,5,0,1,498237 +neg,NEG-C003038,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1,train,6,0,1,423806 +neg,NEG-C003039,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)C2C1O,train,7,0,1,420133 +neg,NEG-C003040,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1,train,6,0,1,556159 +neg,NEG-C003042,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5CC[C@]43C)[C@@H]2[C@@H]1O,train,4,0,1,554035 +neg,NEG-C003043,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@](C)(CO)C5CC[C@]43C)[C@@H]2[C@@H]1O,train,4,0,1,554014 +neg,NEG-C003044,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)c6ccccc6C(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,train,8,0,1,555763 +neg,NEG-C003046,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,train,6,0,1,556207 +neg,NEG-C003047,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,train,8,0,1,499621 +neg,NEG-C003048,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O[C@@H]7O[C@@H](CO)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,train,5,0,1,423341 +neg,NEG-C003049,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,train,2,0,1,407490 +neg,NEG-C003050,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2[C@@H]1O,train,5,0,1,554073 +neg,NEG-C003051,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5[C@H](O)C[C@]43C)[C@@H]2C1,train,3,0,1,554062 +neg,NEG-C003052,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O)[C@@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@@H]2C1,train,4,0,1,407389 +neg,NEG-C003053,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](C(=O)C=C4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,train,4,0,1,409464 +neg,NEG-C003056,CC1(C)CC[C@]2(C(=O)O)[C@H](O)C[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(C(=O)O)C5CC[C@]43C)[C@@H]2C1,train,8,0,1,415544 +neg,NEG-C003057,CC1(C)CC[C@]2(C(=O)O)[C@H](O)C[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1,train,4,0,1,425557 +neg,NEG-C003063,CC1(C)CC[C@]2(C(=O)O)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O)C(CO)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1,train,4,0,1,407650 +neg,NEG-C003065,CC1(C)CC[C@]2(C(=O)OC3OC(CO)C(O)C(O)C3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](OC6OC(C(=O)O)C(O)C(O)C6O)C(CO)(CO)C5CC[C@]43C)[C@@H]2C1,train,4,0,1,499781 +neg,NEG-C003066,CC1(C)CC[C@]2(C(=O)OC3OC(CO)C(O)C(O)C3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](OC6OC(C(=O)O)C(O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(C)(C)C5CC[C@]43C)C2C1,train,6,0,1,423781 +neg,NEG-C003068,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](OC6OC(C(=O)O)C(OC7OC(CO)C(O)C(O)C7O)C(O)C6O)C(C)(C)C5CC[C@]43C)C2C1,train,8,0,1,423769 +neg,NEG-C003069,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)C2C1,train,6,0,1,556113 +neg,NEG-C003072,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(C)(C)C5CC[C@]43C)C2C1,train,6,0,1,423787 +neg,NEG-C003073,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)C2C1,train,8,0,1,423761 +neg,NEG-C003075,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1,train,6,0,1,556123 +neg,NEG-C003076,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)C2C1O,train,3,0,1,499144 +neg,NEG-C003077,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,train,7,0,1,556096 +neg,NEG-C003078,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,train,6,0,1,423332 +neg,NEG-C003079,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,train,6,0,1,423734 +neg,NEG-C003081,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)[C@@](C)(C=O)[C@@H]5CC[C@]43C)[C@@H]2C1,train,6,0,1,423253 +neg,NEG-C003082,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)C[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(C(=O)O)C5CC[C@]43C)[C@@H]2C1,train,5,0,1,420141 +neg,NEG-C003084,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@H](O)C[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(C(=O)O)C5CC[C@]43C)[C@@H]2C1,train,7,0,1,426778 +neg,NEG-C003085,CC1(C)CC[C@]2(NC(=O)C(C)(F)F)CC[C@]3(C)[C@H](C(=O)C=C4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,train,5,0,1,413227 +neg,NEG-C003086,CC1(C)CC[S+]([O-])c2ccc(C#Cc3ncc(C(=O)O)cn3)cc21,train,8,0,1,204263 +neg,NEG-C003088,CC1(C)CCc2[nH]c(=O)c(C(=O)O)cc2C1,train,8,0,1,28263 +neg,NEG-C003089,CC1(C)CCc2cc(CC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)ccc2O1,train,5,0,1,367217 +neg,NEG-C003090,CC1(C)CCc2cc(CC(=O)N[C@@H](Cc3ccccc3)C(=O)O)ccc2O1,train,8,0,1,340394 +neg,NEG-C003091,CC1(C)CN(C(=O)Cc2ccc(-n3cnnn3)cc2)C[C@]2(C[C@@H]3CC[C@H]2C3)O1,train,5,0,1,543544 +neg,NEG-C003092,CC1(C)CN(C(=O)Nc2cccc(C(N)=O)c2)C1c1ccccc1,train,8,0,1,255743 +neg,NEG-C003093,CC1(C)CN(C(=O)c2ccc(OCC(=O)O)cc2)CCCO1,train,8,0,1,147529 +neg,NEG-C003095,CC1(C)CN(CCNC(=O)C2CC(=O)Nc3cc(F)ccc32)CCO1,train,5,0,1,230421 +neg,NEG-C003096,CC1(C)CN(CCNc2nc(C(F)(F)F)ns2)CCO1,train,7,0,1,17871 +neg,NEG-C003097,CC1(C)CNc2cc(NC(=O)c3cccnc3NCc3ccncc3)ccc21,train,9,0,1,336477 +neg,NEG-C003098,CC1(C)COCCN1CCNC(=O)N1CCS(=O)(=O)CC1,train,5,0,1,53799 +neg,NEG-C003099,CC1(C)COc2cc(NC(=O)c3cccc(Cl)c3)ccc2NC1=O,train,8,0,1,205690 +neg,NEG-C003100,CC1(C)COc2ccc(C(=O)NCc3ccn[nH]3)cc21,train,8,0,1,96066 +neg,NEG-C003101,CC1(C)C[C@@H](O)[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1,train,6,0,1,424098 +neg,NEG-C003102,CC1(C)C[C@@H]1C(=O)N/C(=C\CCCCSC[C@H](N)C(=O)O)C(=O)O,train,16,0,1,154203 +neg,NEG-C003103,CC1(C)C[C@@H]1C(=O)N1CCOC(c2nn[nH]n2)C1,train,13,0,1,18032 +neg,NEG-C003108,CC1(C)Cc2c(sc(NC(=O)c3ccn[nH]3)c2C(N)=O)C(C)(C)O1,train,5,0,1,143916 +neg,NEG-C003109,CC1(C)Cc2c(sc(NC(=S)NC(=O)c3ccccc3)c2C(=O)O)CO1,train,5,0,1,472741 +neg,NEG-C003110,CC1(C)Cc2c(sc3[nH]c(=S)n(C4CCCCC4)c(=O)c23)CO1,train,8,0,1,186654 +neg,NEG-C003111,CC1(C)Cc2c(sc3nc(-c4ccccc4)n(N)c(=O)c23)CO1,train,4,0,1,167320 +neg,NEG-C003113,CC1(C)Cc2nc3nc(S)n(-c4ccccc4)c(=O)c3cc2CO1,train,10,0,2,207122 +neg,NEG-C003114,CC1(C)NC(=O)N(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C1=O,train,16,0,1,21765 +neg,NEG-C003115,CC1(C)NC2N(C1=O)c1ccccc1C2(O)CC(C(=O)O)n1cnc2ccccc2c1=O,train,10,0,1,351376 +neg,NEG-C003116,CC1(C)OB(O)c2cc(NC(=O)c3ccc(-n4cccn4)cc3Cl)ccc21,train,4,0,1,242329 +neg,NEG-C003117,CC1(C)OB(O)c2cc(NC(=O)c3ccc(F)cc3C(F)(F)F)ccc21,train,5,0,1,465696 +neg,NEG-C003118,CC1(C)OC(C(=O)NCc2ccccc2)C(C(=O)NCc2ccccc2)O1,train,3,0,1,317744 +neg,NEG-C003121,CC1(C)OC2OC(C(=O)NNC(=O)COc3ccc(Cl)cc3Cl)C3OC(C)(C)OC3C2O1,train,5,0,1,291539 +neg,NEG-C003122,CC1(C)OCC2CC21NC(=O)c1cnn2ccc(N)cc12,train,5,0,1,100025 +neg,NEG-C003123,CC1(C)OCCC1CNC(=O)c1ccccc1CCC(=O)O,train,5,0,1,191886 +neg,NEG-C003124,CC1(C)OCCC1NC(=O)NCc1ccc(C(F)F)cc1,train,5,0,1,459428 +neg,NEG-C003125,CC1(C)OCCC1NC(=O)c1ccc(C(=O)O)cc1,train,8,0,1,70230 +neg,NEG-C003126,CC1(C)OC[C@H](NC(=O)Nc2ccc(Br)cc2Br)[C@H](c2ccccc2)O1,train,3,0,1,251178 +neg,NEG-C003129,CC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1ccc(N)nc1=O,train,5,0,1,506125 +neg,NEG-C003130,CC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1cnc2c(=O)nc[nH]c21,train,5,0,1,46159 +neg,NEG-C003131,CC1(C)O[C@H]2CC(=O)OC[C@@]23C1=C(O)C(=O)[C@]1(C)C3CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@]321,train,7,0,1,386659 +neg,NEG-C003132,CC1(C)O[C@H]2CC(=O)OC[C@]23[C@H]2CC[C@@]4(C)[C@H](c5ccoc5)OC(=O)[C@H]5O[C@]54[C@]2(C)[C@@H](O)C(=O)[C@@H]13,train,8,0,1,387763 +neg,NEG-C003133,CC1(C)Oc2cc(N3CCN(C(=O)OCc4ccccc4)CC3)c([N+](=O)[O-])cc2-c2c1cnn2-c1ccc(C(=O)O)cc1,train,1,0,1,408554 +neg,NEG-C003136,CC1(C)Oc2ccc(C[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)cc2O1,train,5,0,1,391546 +neg,NEG-C003137,CC1(C)Oc2ccc(NC(=O)C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2O1,train,4,0,1,312752 +neg,NEG-C003138,CC1(C)Oc2ncnc(N)c2N=C1c1ccc(C23CCC(CC(=O)O)(CC2)CC3)cc1,train,2,0,1,549340 +neg,NEG-C003139,CC1(C)SC(CN2C(=O)c3ccccc3C2=O)NC1C(=O)O,train,7,0,1,93766 +neg,NEG-C003143,CC1(C)SC[C@H](C(=O)O)NC1=O,train,8,0,1,431598 +neg,NEG-C003144,CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)Oc3ccc4c(c3)CCC4)c3ccccc3)C(=O)N2[C@H]1C(=O)O,train,2,0,1,385296 +neg,NEG-C003145,CC1(C)S[C@@H]2[C@H](NC(=O)C(c3ccccc3)S(=O)(=O)O)C(=O)N2[C@H]1C(=O)O,train,13,0,1,135301 +neg,NEG-C003146,CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1C(=O)O,train,5,0,1,135280 +neg,NEG-C003149,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O,train,17,0,1,139301 +neg,NEG-C003150,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OCOC(=O)[C@@H]1N2C(=O)CC2S(=O)(=O)C1(C)C,train,8,0,1,495229 +neg,NEG-C003151,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OCOC(=O)[C@@H]1N2C(=O)C[C@H]2S(=O)(=O)C1(C)C,train,8,0,1,495242 +neg,NEG-C003152,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCN(S(C)(=O)=O)C3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O,train,16,0,1,542881 +neg,NEG-C003153,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCNC3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O,train,13,0,1,290829 +neg,NEG-C003154,CC1(C)[C@@H](OC(=O)CCC(=O)O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12,train,9,0,1,414513 +neg,NEG-C003155,CC1(C)[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12,train,4,0,1,416242 +neg,NEG-C003156,CC1(C)[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12,train,6,0,1,420895 +neg,NEG-C003157,CC1(C)[C@@H](O[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12,train,36,0,1,420808 +neg,NEG-C003158,CC1(C)[C@H](C(=O)O)CC[C@]1(C)C(=O)O,train,5,0,1,5494 +neg,NEG-C003159,CC1(C)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O,train,13,0,1,435723 +neg,NEG-C003160,CC1(C)[C@H](C(=O)O)[C@H]1c1ccncc1Cl,train,4,0,1,12616 +neg,NEG-C003162,CC1(C)c2cccc(C(=O)NO)c2CN1c1cnc(C(F)(F)F)cn1,train,5,0,1,516270 +neg,NEG-C003163,CC1(C)c2nc(-c3ccc(F)cc3)c(Nc3ccc(Cl)cc3)n2CCN1C(=O)CN,train,5,0,1,335259 +neg,NEG-C003164,CC1(C)c2nc(-c3ccc(F)cc3)c(Nc3ccc(F)cc3)n2CCN1C(=O)CN,train,5,0,1,335604 +neg,NEG-C003165,CC1(C2CC2)NC(=O)N(c2cc(Cl)cc(Cl)c2)C1=O,train,5,0,1,37808 +neg,NEG-C003166,CC1(CC(=O)Nc2ccccc2)Nc2ccccc2C(=O)N1c1ccccc1,train,8,0,1,491729 +neg,NEG-C003167,CC1(CCC(=O)O)C(=O)C=CC23CC4CC(OC4(C)C2O)C13,train,5,0,1,470136 +neg,NEG-C003168,CC1(CCC(=O)O)CCC(=O)N1,train,8,0,1,501644 +neg,NEG-C003169,CC1(CCCNC(=O)NCCCC[C@H](N)C(=O)O)N=N1,train,5,0,1,33884 +neg,NEG-C003171,CC1(CNC(=O)c2cccc(S(=O)(=O)Cc3ccccc3)c2)CCOC1C1CC1,train,5,0,1,357291 +neg,NEG-C003172,CC1(CNC(=O)c2cnc(-c3ccccc3)[nH]2)COC1,train,8,0,1,96027 +neg,NEG-C003173,CC1(CNS(=O)(=O)c2ccc(C(=O)O)c(Cl)c2)COC1,train,8,0,1,26373 +neg,NEG-C003175,CC1(CO)CC(O)C2(C)CCC3(C)C(=CCC4C5(C=O)CCC(OC6OC(C(=O)O)C(O)C(O)C6OC6OC(C(=O)O)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1,train,6,0,1,420938 +neg,NEG-C003177,CC1(CO)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)C2C1,train,3,0,1,421020 +neg,NEG-C003178,CC1(N)CCN(c2cnc3c(-c4cccc(Cl)c4Cl)[nH]nc3n2)CC1,train,5,0,1,170000 +neg,NEG-C003181,CC1(NC(=O)Nc2cnc(-c3ccccc3)nc2)CCC1,train,8,0,1,135410 +neg,NEG-C003183,CC1(NC(=O)c2cc3c(Cl)c(Cl)ccc3[nH]2)CCOC1,train,8,0,1,60238 +neg,NEG-C003188,CC1(NS(=O)(=O)c2cc(Cl)cnc2N)CCOC1,train,8,0,1,4241 +neg,NEG-C003190,CC1(NS(=O)(=O)c2ccc(Cl)cc2)CCS(=O)(=O)C1,train,16,0,1,15535 +neg,NEG-C003191,CC1(NS(=O)(=O)c2ccc(O)c(C(=O)O)c2)CCS(=O)(=O)C1,train,8,0,1,28704 +neg,NEG-C003193,CC1(O)CC(=O)c2c(cc(O)c3c2C(=O)c2cccc(O)c2C3=O)C1,train,4,0,1,239701 +neg,NEG-C003194,CC1(O)CC(O)C2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3OC(=O)/C=C/c3ccc(O)cc3)C21,train,5,0,1,380393 +neg,NEG-C003195,CC1(O)CC2(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3S)=CC3=C(C(=O)c4cccc(O)c4C3=O)C2(O)C(=O)C1O,train,8,0,1,409107 +neg,NEG-C003196,CC1(O)CCC2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3OC(=O)/C=C/c3ccc(O)cc3)C21,train,8,0,1,380336 +neg,NEG-C003197,CC1(O)CCN(C(=O)Nc2ccc(OC(F)(F)F)cc2)CC1,train,8,0,1,68281 +neg,NEG-C003198,CC1(O)CCN(C2CCN(C(=O)CCNC(=O)c3cc4ccccc4[nH]3)CC2)C1,train,5,0,1,345107 +neg,NEG-C003199,CC1(O)CN(C(=O)c2cc3ccc(C(F)(F)F)cc3[nH]c2=O)C1,train,8,0,1,85673 +neg,NEG-C003200,CC1(O)CN(C(=O)c2ccc3c(c2)NC(=O)CS3)C1,train,8,0,1,42205 +neg,NEG-C003201,CC1(O)Cc2oc3cc(O)c(O)c(C(=O)O)c3c(=O)c2CO1,train,5,0,1,453554 +neg,NEG-C003202,CC1(O)Cc2oc3cc(O)c(O)cc3c(=O)c2CO1,train,5,0,1,39074 +neg,NEG-C003203,CC1(OCC(=O)Nc2c(-c3ccccc3)[nH]c3ccccc23)CCC1,train,5,0,1,312988 +neg,NEG-C003204,CC1(S(=O)(=O)NC(=O)C(F)(F)Cc2ccccc2)CC1,train,8,0,1,43064 +neg,NEG-C003206,CC1(c2ccc(Br)cc2)NC(=O)c2ccccc2N1,train,4,0,1,84896 +neg,NEG-C003208,CC1(c2ccc(CNC(=O)c3cc4c(C(F)(F)F)cc(=O)[nH]c4o3)cc2)NC(=O)NC1=O,train,8,0,1,274586 +neg,NEG-C003209,CC1(c2ccc(F)c(F)c2)CC1C(=O)NC1CC(NS(C)(=O)=O)C1,train,8,0,1,141575 +neg,NEG-C003210,CC1(c2ccc(F)c(F)c2)CC1C(=O)O,train,8,0,1,10385 +neg,NEG-C003211,CC1(c2ccc(F)cc2)CC1NC(=O)Cc1ccn[nH]1,train,8,0,1,92767 +neg,NEG-C003212,CC1(c2ccc(F)cc2)NC(=O)N(CC(=O)O)C1=O,train,8,0,1,22528 +neg,NEG-C003213,CC1(c2ccc(S(C)(=O)=O)cc2)NC(=O)N(Cc2ccn(-c3ccccc3F)n2)C1=O,train,8,0,1,306796 +neg,NEG-C003214,CC1(c2cccc(-c3noc(C4CC4c4ccc(F)cc4)n3)c2)NC(=O)NC1=O,train,5,0,1,304204 +neg,NEG-C003215,CC1(c2cccc(-c3noc(CN4CCc5ccccc5C4=O)n3)c2)NC(=O)NC1=O,train,8,0,1,330735 +neg,NEG-C003216,CC1(c2cccc(C(=O)N3CC4COCC(C3)O4)c2)NC(=O)NC1=O,train,6,0,1,176519 +neg,NEG-C003217,CC1(c2cccc(CNC(=O)CN3C(=O)Cn4c(cc5ccccc54)C3=O)c2)NC(=O)NC1=O,train,8,0,1,363300 +neg,NEG-C003218,CC1(c2cccc(NC(=O)CCC3CCNCC3)c2)NC(=O)NC1=O,train,8,0,1,231573 +neg,NEG-C003221,CC1(c2nocc2C(=O)O)COC1,train,5,0,1,439234 +neg,NEG-C003223,CC12CC(c3ccc(O)cc3O1)C13OC1(c1ccc(O)cc1O)Oc1cc(-c4cc5ccc(O)cc5o4)cc(O)c1C3C2=O,train,8,0,1,413585 +neg,NEG-C003225,CC12CC3CC(C1)CC(C(=O)N1CCN(S(N)(=O)=O)CC1)(C3)C2,train,7,0,1,465244 +neg,NEG-C003228,CC12CCC(C(=O)NCCCCCNC(=O)C34CCC(C)(C(=O)C3)C4(C)C)(CC1=O)C2(C)C,train,5,0,1,396791 +neg,NEG-C003229,CC12CCC(C(=O)Nc3ccc4c(c3)OCCO4)(CC1=O)C2(C)C,train,1,0,1,263440 +neg,NEG-C003230,CC12CCC(C(OC3OC(COC4OCC(O)(CO)C4O)C(O)C(O)C3O)C1)C(C)(C)O2,train,5,0,1,327542 +neg,NEG-C003231,CC12CCC3C(C)(C)C(O)CCC3(C)C1Cc1c(oc(C(=O)O)cc1=O)O2,train,5,0,1,324985 +neg,NEG-C003232,CC12CCC3C(C1)c1c(cc(O)c(C(=O)c4ccccc4)c1OC3(C)C)O2,train,8,0,1,354208 +neg,NEG-C003233,CC12CCC3C1C(c1c(cc(O)c(C(=O)c4ccccc4)c1O)O2)C3(C)C,train,13,0,1,354216 +neg,NEG-C003236,CC1=C(C#N)[C@H](c2ccc(C#N)cc2S(C)(=O)=O)N(C)C(=O)N1c1cccc(C(F)(F)F)c1,train,5,0,1,328629 +neg,NEG-C003241,CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)c(C(=O)NCc3ccccn3)c2)NC(=O)N1,train,5,0,1,383590 +neg,NEG-C003242,CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)cc2)NC(=O)N1,train,5,0,1,532784 +neg,NEG-C003243,CC1=C(C(=O)Nc2cccc(-c3n[nH]c(C4CC4)n3)c2)C(C)n2nnnc2N1C,train,8,0,1,257540 +neg,NEG-C003244,CC1=C(C(=O)Nc2cccc(C)n2)C(c2ccsc2)C2=C(CCCC2=O)N1,train,8,0,1,311166 +neg,NEG-C003245,CC1=C(C(=O)Nc2ccccc2)C(c2ccc(C)o2)NC(=S)N1,train,16,0,1,167238 +neg,NEG-C003246,CC1=C(C(=O)Nc2ccccc2)C(c2ccccc2)NC(=S)N1C,train,8,0,1,249824 +neg,NEG-C003249,CC1=C(C(=O)Nc2ccccc2C)C(c2cccnc2)n2ncnc2N1,train,8,0,1,247509 +neg,NEG-C003250,CC1=C(C(=O)Nc2ccccc2C)C(c2cccs2)NC(=S)N1,train,8,0,1,168626 +neg,NEG-C003251,CC1=C(C(=O)Nc2cccnc2)C(c2cccnc2)n2nc(SCc3ccccc3Cl)nc2N1,train,8,0,1,362215 +neg,NEG-C003252,CC1=C(C(=O)Nc2cnn(-c3ncccc3C#N)c2)CCC1,train,6,0,1,124629 +neg,NEG-C003253,CC1=C(C(=O)O)/C(=C\CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(OC(=O)/C=C/c2ccc(O)cc2)C1,train,8,0,1,369107 +neg,NEG-C003255,CC1=C(C(=O)O)/C(=C\CO[C@@H]2O[C@H](COC(=O)/C=C/c3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]2O)C(O)C1,train,5,0,1,369131 +neg,NEG-C003256,CC1=C(C(=O)O)C(C)n2ncnc2N1C,train,5,0,1,441469 +neg,NEG-C003257,CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)C3=CCC=CC3)[C@H]2SC1,train,5,0,1,139347 +neg,NEG-C003258,CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc(O)cc3)[C@H]2SC1,train,10,0,1,131493 +neg,NEG-C003259,CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1,train,13,0,1,131384 +neg,NEG-C003260,CC1=C(C(=O)OC(C)C)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OC2CN(C(c3ccccc3)c3ccccc3)C2)=C(N)N1,train,13,0,1,412448 +neg,NEG-C003261,CC1=C(C(=O)OC(C)C)C(c2cccnc2)n2nnnc2N1,train,13,0,2,67442 +neg,NEG-C003262,CC1=C(C(=O)OC(C)C)C(c2ccco2)C2=C(CCCC2=O)N1,train,8,0,1,222896 +neg,NEG-C003264,CC1=C(C(=O)OC2CCCC2)C(c2cccc(I)c2)NC(=O)N1,train,4,0,1,523919 +neg,NEG-C003265,CC1=C(C(=O)OC2CCCCC2)C(c2ccc([N+](=O)[O-])cc2)C2=C(CC(C)(C)CC2=O)N1,train,5,0,1,379841 +neg,NEG-C003266,CC1=C(C(=O)OCC2CCCO2)C(c2ccc(F)c(F)c2)C2=C(CC(C)(C)CC2=O)N1,train,8,0,1,367868 +neg,NEG-C003267,CC1=C(C(=O)OCC2CCCO2)C2(O)C(=O)c3ccccc3C2(O)N1,train,8,0,1,474107 +neg,NEG-C003268,CC1=C(C(=O)OCCN(Cc2ccccc2)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C(P2(=O)OCC(C)(C)CO2)=C(C)N1,train,13,0,1,413863 +neg,NEG-C003269,CC1=C(C(=O)OCCOc2ccccc2)C(c2ccc(Br)cc2)NC(=O)N1,train,5,0,1,279004 +neg,NEG-C003270,CC1=C(C(=O)OCCc2ccccc2)C(c2ccc3c(c2)OCO3)NC(=O)N1,train,5,0,1,308836 +neg,NEG-C003271,CC1=C(C(=O)OCc2ccccc2)C(c2ccccn2)n2nnnc2N1,train,8,0,1,205079 +neg,NEG-C003272,CC1=C(C(=O)OCc2ccccc2)C(c2ccsc2)NC(=O)N1C,train,4,0,1,210486 +neg,NEG-C003275,CC1=C(C)C(=O)C(C(CCCCCC(=O)O)c2ccccc2)=C(C)C1=O,train,8,0,1,341646 +neg,NEG-C003276,CC1=C(C)CC(C(=O)NNC(=O)c2csc3c2CCC(C(C)(C)C)C3)C(C(=O)O)C1,train,8,0,1,360023 +neg,NEG-C003278,CC1=C(CCC(C)CC(=O)O)[C@@]2(C)CCCC(C)(C)C2CC1=O,train,4,0,1,301935 +neg,NEG-C003282,CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)O)CC[C@]3(C)CC[C@]12C,train,8,0,1,404046 +neg,NEG-C003284,CC1=C(c2cccc(Cl)c2)S(=O)(=O)N=C1N1CCC(NC(=O)C2CCCO2)CC1,train,8,0,1,291687 +neg,NEG-C003285,CC1=C(c2cccc(O)c2)[C@H](c2ccc(OCCN3CC(CF)C3)cc2)Oc2ccc(O)cc21,train,5,0,1,398398 +neg,NEG-C003286,CC1=C(c2ccccc2)S(=O)(=O)N=C1N1CCCN(C(=O)Cc2cccs2)CC1,train,4,0,1,315815 +neg,NEG-C003289,CC1=C(c2ccccc2)S(=O)(=O)N=C1N1CCCN(C(=O)c2cc(F)cc(F)c2)CC1,train,5,0,1,332536 +neg,NEG-C003290,CC1=C2C(=NC(=O)C(C#N)C2c2cccc(Oc3ccccc3)c2)NN1,train,16,0,2,275673 +neg,NEG-C003292,CC1=C2C(=O)C=C(CO)C2[C@H]2OC(=O)[C@H](C)[C@@H]2[C@@H](OC(=O)Cc2ccc(O)cc2)C1,train,5,0,1,354311 +neg,NEG-C003293,CC1=C2C(=O)C=C(CO)[C@@H]2[C@H]2OC(=O)[C@H](C)[C@@H]2[C@@H](O)C1,train,5,0,1,514040 +neg,NEG-C003295,CC1=C2CC(=O)C(C)CC/C=C(\C)CC2(O)OC1=O,train,8,0,1,107423 +neg,NEG-C003296,CC1=C2CC(C)(C)CC2C(O)C2=C(C1)C(=O)OC2O,train,5,0,1,107470 +neg,NEG-C003297,CC1=C2CC3OC3(C)CCC3OC3(C)CC2OC1=O,train,5,0,1,107489 +neg,NEG-C003298,CC1=C2C[C@@]3(C)C(CCC[C@@H]3C)C(O)C2(O)OC1=O,train,5,0,1,111752 +neg,NEG-C003299,CC1=C2C[C@H]3O[C@@]3(C)CCC3O[C@@]3(C)C[C@@]2(O)OC1=O,train,5,0,1,459810 +neg,NEG-C003300,CC1=C2[C@@H](OC1=O)[C@H](O)[C@@]13[C@H]4C[C@@H](C(C)(C)C)[C@]15[C@@H](OC(=O)[C@@H]5O)O[C@]23C(=O)O4,train,8,0,1,288595 +neg,NEG-C003301,CC1=C2[C@@H]([C@H](C)CC[C@H]2/C=C(\C)C(=O)O)[C@H](O)C1,train,4,0,1,111625 +neg,NEG-C003302,CC1=CC(=O)C2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@H](C)CC(=O)O,train,4,0,1,301939 +neg,NEG-C003303,CC1=CC(=O)CC(C)(C)C1(O)/C=C/C(C)=C\C(=O)O,train,8,0,1,107573 +neg,NEG-C003304,CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(COC(=O)c2cc(O)c(O)c(O)c2)C(O)C(O)C1O,train,4,0,1,389392 +neg,NEG-C003305,CC1=CC(=O)CC(C)(CO)C1(O)/C=C/C(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,train,5,0,1,272552 +neg,NEG-C003306,CC1=CC(=O)CC(C)(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C1(O)/C=C/C(C)=C/C(=O)O,train,5,0,1,326019 +neg,NEG-C003309,CC1=CC(=O)[C@@H](O)[C@]2(C)[C@H]3[C@@H](O)[C@H](O)[C@@]4(C)OC[C@@]35[C@@H](C[C@@H]12)OC(=O)[C@H](O)[C@]54O,train,4,0,1,297515 +neg,NEG-C003310,CC1=CC(=O)[C@@H](O)[C@]2(C)[C@H]3[C@@H](O)[C@H](O)[C@@]4(CO)OC[C@@]35[C@@H](C[C@@H]12)OC(=O)[C@H](O)[C@]54O,train,5,0,1,540422 +neg,NEG-C003311,CC1=CC(=O)[C@@H](O)[C@]2(C)[C@H]3[C@@]4(O)OC[C@@]35[C@@H](C[C@@H]12)OC(=O)[C@H](O)[C@@]5(O)[C@@H](C)[C@H]4O,train,5,0,1,297525 +neg,NEG-C003316,CC1=CC=C/C=C/[C@H](C)[C@@H](O)CC(=O)/C(C)=C/C[C@H](O)/C=C/[C@H](C)[C@H](O)[C@@H](C)/C=C(\C)C(=O)c2c(O)c(C)cc3c2C(=O)C=C(NC1=O)C3=O,train,5,0,1,419568 +neg,NEG-C003318,CC1=CCC(C(=O)O)C(C(=O)Nc2nc3ccccc3s2)C1,train,8,0,1,127257 +neg,NEG-C003320,CC1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(CO)CC(OC(=O)/C=C/c3ccc(O)cc3)C12,train,6,0,1,381268 +neg,NEG-C003321,CC1=C[C@@H](C)CC=C[C@H]2[C@@H]3O[C@]3(C)[C@@H](C)[C@H]3[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@]32C(=O)C=CC(=O)[C@@H]1O,train,8,0,1,410650 +neg,NEG-C003322,CC1=C[C@@H]2C(=O)[C@]3(C=C(C)[C@H](O)[C@@]3(O)[C@@H]1O)[C@H](C)C[C@@H]1[C@H]2C1(C)C,train,8,0,1,299689 +neg,NEG-C003324,CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1O)[C@H]1[C@@H](C[C@H]3C)C1(C)C,train,16,0,1,484814 +neg,NEG-C003327,CC1=NCC[C@@H](C(=O)O)N1,train,2,0,1,428503 +neg,NEG-C003329,CC1=NN(C(=O)c2c(Cl)c(C)nn2C)C(O)(C(F)(F)F)C1,train,13,0,1,12472 +neg,NEG-C003330,CC1=NN(C(=O)c2ccc(Br)cc2)C(O)(C(C)(C)C)C1,train,5,0,1,101766 +neg,NEG-C003332,CC1=NN(C)C(=O)C1CC(=O)O,train,8,0,1,557990 +neg,NEG-C003333,CC1=NN(c2ccc(C(=O)O)cc2)C(=O)C1,train,8,0,1,10604 +neg,NEG-C003336,CC1=NN(c2nc(-c3ccc(I)cc3)cs2)C(=O)C1,train,8,0,1,36130 +neg,NEG-C003337,CC1=NN=C(c2cc3c(F)cccc3s2)c2cc3oc(=O)[nH]c3cc2C1,train,8,0,1,238742 +neg,NEG-C003338,CC1=NNC(=O)C(CC(=O)Nc2ccc(I)cc2)C1,train,5,0,1,507412 +neg,NEG-C003339,CC1=NNC(=O)C1CCC(=O)O,train,5,0,1,557985 +neg,NEG-C003340,CC1=NNC(=O)C1CCNC(=O)c1nn(C)c2c1C[C@H](C)O[C@@H]2C,train,8,0,1,151641 +neg,NEG-C003342,CC1=NS(=O)(=O)N(C)C=C1C(=O)OCc1cc(F)ccc1F,train,5,0,1,37977 +neg,NEG-C003343,CC1=NS(=O)(=O)N(C)C=C1C(=O)OCc1ccccc1Cl,train,5,0,1,451227 +neg,NEG-C003344,CC1=NS(=O)(=O)NC(C)=C1CC(=O)Nc1cccc(O)c1,train,8,0,1,43656 +neg,NEG-C003345,CC1=NS(=O)(=O)NC(C)=C1CCC(=O)Nc1ccc(O)cc1,train,7,0,1,69342 +neg,NEG-C003346,CC1=NS(=O)(=O)c2cc(Cl)ccc2N1,train,9,0,1,437831 +neg,NEG-C003348,CC1=Nc2ccccc2/C1=C/c1[nH]c(=S)[nH]c1O,train,8,0,1,37208 +neg,NEG-C003349,CC1=Nc2ccccc2C12CCN(C(=O)Nc1cnn(C)c1)CC2,train,8,0,1,221866 +neg,NEG-C003350,CC1C(=O)CC2C3C(O)CC(C(=O)O)C12CC3(C)C,train,6,0,1,111739 +neg,NEG-C003352,CC1C(C(=O)O)CCN1S(=O)(=O)c1ccc2c(c1)CC(C)(C)O2,train,8,0,1,520427 +neg,NEG-C003353,CC1C(Cc2ccccc2)CCN1C(=O)c1cc(F)c2[nH]c(=O)ccc2c1,train,1,0,1,332626 +neg,NEG-C003354,CC1C(O)C(=O)C2C3C(OOC2(C)C)C(CO)CC2(O)C(=O)C(C)(O)C=C2C13O,train,5,0,1,484926 +neg,NEG-C003355,CC1C(O)C(O)C2C(C(=O)OCCc3ccc(O)cc3)=COC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C12,train,5,0,1,549778 +neg,NEG-C003357,CC1C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3O)C12,train,5,0,1,498050 +neg,NEG-C003358,CC1C/C=C/C(O)C(O)CC/C=C/c2cc(O)cc(O)c2C(=O)O1,train,5,0,1,226658 +neg,NEG-C003360,CC1C2=CC(=O)OC2(O)CC2C1CCC1C(C)(C)CCC(O)C21C,train,8,0,1,301397 +neg,NEG-C003361,CC1CC(=O)C2=C(C1)C1OC1C1(O)C2C(=O)c2cccc(O)c2C1O,train,5,0,1,247814 +neg,NEG-C003362,CC1CC(=O)C2=C(CCC3(O)C(O)c4c(O)cccc4C(=O)C23O)C1,train,5,0,1,534156 +neg,NEG-C003365,CC1CC(=O)C2C(O)(C1)CC(O)C13OC21C(=O)c1cccc(O)c1C3O,train,8,0,1,534214 +neg,NEG-C003366,CC1CC(=O)[C@]2(O)C(C(=O)OCCc3ccc(O)c(O)c3)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12,train,8,0,1,370618 +neg,NEG-C003367,CC1CC(=O)[C@]2(O)C(C(=O)OCCc3ccc(O)cc3)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12,train,5,0,1,370551 +neg,NEG-C003368,CC1CC(=O)c2c(cc3c(-c4c(O)cc(O)c5c(O)c6c(cc45)OC(C)CC6=O)c(O)cc(O)c3c2O)O1,train,8,0,1,397585 +neg,NEG-C003370,CC1CC(C(=O)Nc2nc(-c3ccccc3F)co2)CCO1,train,5,0,1,130521 +neg,NEG-C003371,CC1CC(C(=O)O)CCS1(=O)=O,train,8,0,1,431810 +neg,NEG-C003374,CC1CC(C)C(C(=O)Nc2cc(C3CCCOC3)[nH]n2)O1,train,5,0,1,112361 +neg,NEG-C003375,CC1CC(C)CC2(C1)NC(=O)N(CC(=O)NC(C)C(O)c1ccc(F)cc1)C2=O,train,7,0,1,323944 +neg,NEG-C003377,CC1CC(C)CN(C(=O)C2CCCc3sc(NC(=O)c4ccc5c(c4)OCO5)nc32)C1,train,6,0,1,547603 +neg,NEG-C003378,CC1CC(C)CN(C(=O)CSC2=Nc3ccccc3C3=NC(C(C)C)C(=O)N23)C1,train,4,0,1,343356 +neg,NEG-C003379,CC1CC(C)CN(C(C)(C)CNC(=O)c2ncnc3nc[nH]c23)C1,train,8,0,1,196106 +neg,NEG-C003380,CC1CC(C)CN(S(=O)(=O)c2cc(C(=O)O)c(Cl)s2)C1,train,5,0,1,29004 +neg,NEG-C003381,CC1CC(C)CN(S(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)C1,train,5,0,1,540304 +neg,NEG-C003382,CC1CC(CC(C)C(=O)Nc2cc(Cl)ccc2Cl)C(=O)O1,train,8,0,1,94983 +neg,NEG-C003383,CC1CC(NC(=O)NCc2cccc(C(=O)O)c2)C(C)O1,train,7,0,1,105927 +neg,NEG-C003386,CC1CC(NS(=O)(=O)c2cc3c4c(c2)CCN4C(=O)CC3)CC(C)(C)C1,train,4,0,1,298911 +neg,NEG-C003388,CC1CC(O)C2(C)C(C(=O)O)=CCCC2C1(C)CCc1ccoc1,train,5,0,1,299728 +neg,NEG-C003389,CC1CC(OC2OC(COC(=O)/C=C/c3ccc(O)cc3)C(OC(=O)/C=C/c3ccc(O)cc3)C(O)C2O)Cc2cc(O)cc(O)c21,train,8,0,1,414939 +neg,NEG-C003390,CC1CC1C(=O)N1CCCCC1C(=O)O,train,4,0,1,18201 +neg,NEG-C003391,CC1CC1C(=O)NCC(=O)O,train,4,0,1,431440 +neg,NEG-C003392,CC1CC1C(=O)Nc1ccc(C(=O)N=S(C)(C)=O)cc1,train,5,0,1,510564 +neg,NEG-C003393,CC1CC1C(=O)Nc1ccc(C(=O)O)cc1,train,8,0,1,25768 +neg,NEG-C003394,CC1CC1C(=O)Nc1n[nH]c2nc(C(F)(F)F)ccc12,train,5,0,1,22473 +neg,NEG-C003396,CC1CC2(O)OC(=O)C3=C2C(CCC3)[C@@]12C[C@@H](c1ccoc1)OC2=O,train,5,0,1,534138 +neg,NEG-C003398,CC1CCC(=O)CC(SCC(O)C(=O)O)CCC(=O)O1,train,9,0,1,508403 +neg,NEG-C003399,CC1CCC(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C2CCC(O)CC2)CC1,train,5,0,1,382234 +neg,NEG-C003400,CC1CCC(N(C)C(=O)CS(=O)(=O)c2ccc(O)cc2)CC1,train,8,0,1,152052 +neg,NEG-C003401,CC1CCC(N2CC(C(=O)Nc3cn[nH]c3-c3ccccc3)CC2=O)CC1,train,8,0,1,543204 +neg,NEG-C003403,CC1CCC(NC(=O)C2CC=CCC2C(=O)O)CC1,train,8,0,1,113225 +neg,NEG-C003404,CC1CCC(NC(=O)CN2CCN(C(=O)c3cc(F)c[nH]c3=O)CC2)CC1,train,8,0,1,269974 +neg,NEG-C003405,CC1CCC(NC(=O)c2nnc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)o2)CC1,train,5,0,1,297100 +neg,NEG-C003406,CC1CCC(NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CC1,train,8,0,1,452046 +neg,NEG-C003407,CC1CCC(NS(=O)(=O)c2ccc3c(c2)c(=O)n(CC(=O)N2CCCC2)c(=O)n3C)CC1,train,6,0,1,345293 +neg,NEG-C003408,CC1CCC(O)(C(=O)O)CC1,train,8,0,1,436175 +neg,NEG-C003412,CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)C[C@@H](O)[C@@H](O)C(C)(CO)C5CCC43C)C2C1(C)O,train,5,0,1,554043 +neg,NEG-C003414,CC1CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C(=O)O)C5CCC43C)C2C1(C)O,train,5,0,1,499152 +neg,NEG-C003415,CC1CCC2(C(=O)OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C(=O)O)C5CCC43C)C2C1(C)O,train,8,0,1,499770 +neg,NEG-C003416,CC1CCC2(C)C(C(=O)O)=CCCC2C1(C)CCC(CCO)COC(=O)/C=C/c1ccc(O)c(O)c1,train,6,0,1,404162 +neg,NEG-C003418,CC1CCC2(C)C(CC(O)C(O)C23CO3)C1(C)CCC1=CC(O)OC1=O,train,8,0,1,540914 +neg,NEG-C003419,CC1CCC2(C=O)C(CO)=CCCC2C1(C)CC(=O)O,train,5,0,1,153241 +neg,NEG-C003420,CC1CCC2(CC1)C(Nc1cccc(Cl)c1)=NC(=S)N2CC#N,train,8,0,1,174240 +neg,NEG-C003421,CC1CCC2(CO)C(C(=O)O)=CCCC2C1(C)CCC(CO)CCO,train,5,0,1,541113 +neg,NEG-C003422,CC1CCC2(CO)C(C(=O)O)=CCCC2C1(C)CCc1ccoc1,train,6,0,1,299750 +neg,NEG-C003423,CC1CCC23COC(=O)C2=CC(O)CC3C1(C)CCC1=CC(=O)OC1O,train,8,0,1,297329 +neg,NEG-C003424,CC1CCC23COC(=O)C2=CC(O)CC3C1(C)CCC1=CC(O)OC1=O,train,8,0,1,297347 +neg,NEG-C003426,CC1CCC2C(=CCC(O)C2(C)C)C1(C)Cc1c(O)cc(CO)c(C=O)c1O,train,5,0,1,360364 +neg,NEG-C003428,CC1CCC2C(C(=O)O)=COC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C12,train,13,0,1,153331 +neg,NEG-C003429,CC1CCC2C(C)(C)C(O)C(O)CC2(C)C12Cc1c(O)cc(CO)c(C=O)c1O2,train,5,0,1,360422 +neg,NEG-C003431,CC1CCC2C(C)(C)C(O)CCC2(C)C12Cc1c(O)cc3c(c1O2)CN(C(CCC(N)=O)C(=O)O)C3=O,train,5,0,1,400707 +neg,NEG-C003433,CC1CCC2C(C)(C)[C@@H](O)CC[C@]2(C)C12Cc1c(O)cc3c(c1O2)CN(C(CCC(=O)O)C(=O)O)C3=O,train,4,0,1,400644 +neg,NEG-C003435,CC1CCCC(=O)CCC/C=C/c2cc(O)cc(O)c2C(=O)O1,train,6,0,1,226605 +neg,NEG-C003436,CC1CCCC(NC(=O)C[S+]([O-])c2n[nH]c(C3CC3)n2)C1C,train,16,0,1,113828 +neg,NEG-C003438,CC1CCCC(O)CC(=O)Cc2cc(O)cc(O)c2C(=O)O1,train,5,0,1,144590 +neg,NEG-C003439,CC1CCCC(O)CC(=O)c2c(O)cc(O)cc2CC(=O)O1,train,5,0,1,144585 +neg,NEG-C003440,CC1CCCC(O)CCC/C=C/c2cc(OS(=O)(=O)O)cc(O)c2C(=O)O1,train,5,0,1,476710 +neg,NEG-C003441,CC1CCCC(SCC(O)C(=O)O)CC(=O)c2c(O)cc(O)cc2CC(=O)O1,train,8,0,1,266425 +neg,NEG-C003442,CC1CCCC1NC(=O)N1CCC(Nc2ccc3nccn3n2)C1,train,5,0,1,193484 +neg,NEG-C003444,CC1CCCCC12NC(=O)N(CC(=O)NC1CCCC1)C2=O,train,9,0,1,464932 +neg,NEG-C003446,CC1CCCCC1NC(=O)C1CN(c2cc(-n3ccnc3)ncn2)C1,train,5,0,1,232319 +neg,NEG-C003449,CC1CCCCCC(=O)c2c(O)cc(O)cc2CC(=O)O1,train,7,0,1,144523 +neg,NEG-C003451,CC1CCCCN1CC(=O)Nc1ccc(F)c(NC(=O)c2cnn(C)c2C(F)F)c1,train,21,0,1,539730 +neg,NEG-C003452,CC1CCCCN1S(=O)(=O)N(C)CC(=O)O,train,8,0,1,443506 +neg,NEG-C003454,CC1CCCCN1c1cc(C(=O)O)ccn1,train,5,0,1,29130 +neg,NEG-C003455,CC1CCCCN1c1ccc(NC(=O)c2ccc(C#N)cc2F)cc1,train,8,0,1,281842 +neg,NEG-C003458,CC1CCCN(C(=O)COc2ccccc2)C1C(=O)O,train,5,0,1,104754 +neg,NEG-C003459,CC1CCCN(C(=O)NC2CC(=O)N(c3ccc(Cl)cc3)C2)C1,train,4,0,1,185897 +neg,NEG-C003461,CC1CCCN(Cc2csc(NC(=O)c3cccc(Cn4ccnc4)c3)n2)C1,train,6,0,1,487936 +neg,NEG-C003462,CC1CCCN(S(=O)(=O)c2cc(C(=O)O)n(C)c2)C1,train,8,0,1,31451 +neg,NEG-C003463,CC1CCCN(S(=O)(=O)c2ccc(C(=O)O)cc2)C1,train,8,0,1,48090 +neg,NEG-C003466,CC1CCCN(c2nc(C(F)(F)F)c(C(=O)O)o2)C1,train,5,0,1,14269 +neg,NEG-C003467,CC1CCCN(c2nc3nonc3nc2Nc2ccc3c(c2)OCO3)C1,train,8,0,1,173385 +neg,NEG-C003468,CC1CCCN(c2nn3c(C(=O)NCCc4c[nH]c5ccccc45)cc(=O)nc3s2)C1,train,5,0,1,338502 +neg,NEG-C003469,CC1CCCN1C(=O)c1ccc(-c2nn[nH]n2)cc1,train,5,0,1,43772 +neg,NEG-C003470,CC1CCCN1S(=O)(=O)N[C@H](Cc1ccccc1)C(=O)O,train,5,0,1,75463 +neg,NEG-C003471,CC1CCN(C(=O)C(=O)N2CCc3c(nc[nH]c3=O)C2)CC1,train,8,0,1,106601 +neg,NEG-C003472,CC1CCN(C(=O)C2CCCN(C(=O)c3nnc(C(=O)Nc4ccc(F)cc4)s3)C2)CC1,train,7,0,1,340678 +neg,NEG-C003473,CC1CCN(C(=O)C2CCN(C(=O)Nc3cccc(-c4ccc5c(c4)CCO5)c3)CC2)CC1,train,4,0,1,395024 +neg,NEG-C003474,CC1CCN(C(=O)CCNS(=O)(=O)c2ccc(Cl)cc2)CC1,train,5,0,1,514561 +neg,NEG-C003477,CC1CCN(C(=O)Nc2ccc(C3=NNC(=O)CO3)cc2)CC1(C)C,train,5,0,1,231542 +neg,NEG-C003483,CC1CCN(CC(=O)Nc2cc(Cl)cc(Cl)c2)CC1,train,1,0,1,70720 +neg,NEG-C003485,CC1CCN(CC[C@H]2CCCN2S(=O)(=O)c2cccc(O)c2)CC1,train,8,0,1,236791 +neg,NEG-C003486,CC1CCN(S(=O)(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)CC1,train,8,0,1,190515 +neg,NEG-C003487,CC1CCN(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)CC1,train,7,0,1,28836 +neg,NEG-C003489,CC1CCN(S(=O)(=O)c2ccc(C(=O)O)cc2)CC1,train,8,0,1,48056 +neg,NEG-C003490,CC1CCN(c2ccc(NC(=O)c3ccc(CN4CCOCC4)cc3)cc2C(F)(F)F)CC1,train,4,0,1,379755 +neg,NEG-C003491,CC1CCN(c2cnn(CC(=O)Nc3cccc(Cl)c3F)c(=O)c2Cl)CC1,train,4,0,1,529478 +neg,NEG-C003492,CC1CCN(c2ncc(C#N)c(NC(=O)CN3CCN(c4ccccc4)CC3)n2)CC1,train,5,0,1,359072 +neg,NEG-C003493,CC1CCNC(=O)C1NC(=O)C1CCCCN1C(=O)c1ccc(Br)c(F)c1,train,5,0,1,261103 +neg,NEG-C003494,CC1CCNC(=O)C1NC(=O)COc1ccc(C(N)=O)cc1,train,2,0,1,103244 +neg,NEG-C003495,CC1CC[C@]2(C(=O)O)CC[C@]3(C(=O)O)C(=CCC4[C@@]5(C)CC[C@H](OC6OC(C)C(O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(C)(C)C5CC[C@]43C)C2C1C,train,4,0,1,556165 +neg,NEG-C003497,CC1CCc2[nH]nc(C(=O)O)c2C1,train,5,0,1,440923 +neg,NEG-C003498,CC1CCc2c(C(=O)NNC(=S)NC3CCCCC3)csc2C1,train,8,0,1,194864 +neg,NEG-C003499,CC1CCc2c(sc(NC(=O)C3CC4CCC3C4)c2C#N)C1,train,9,0,2,224921 +neg,NEG-C003500,CC1CCc2c(sc(NC(=O)CCC(=O)O)c2C(=O)Nc2ccc(Cl)cc2)C1,train,5,0,1,284088 +neg,NEG-C003501,CC1CCc2c(sc(NC(=O)CSc3ncn[nH]3)c2C#N)C1,train,5,0,1,64667 +neg,NEG-C003503,CC1CCc2c(sc(NC(=O)c3ccn(C)n3)c2C#N)C1,train,5,0,1,457772 +neg,NEG-C003504,CC1CCc2nc(NC(=O)C3CCCCC3C(=O)O)sc2C1,train,8,0,1,148468 +neg,NEG-C003505,CC1CCc2nc(NC(=O)Cc3cccc4ccccc34)sc2C1,train,4,0,1,282737 +neg,NEG-C003507,CC1CCc2sc(C(=O)NS(=O)(=O)CC3CCCO3)cc2C1,train,8,0,1,109693 +neg,NEG-C003508,CC1CCc2sc(NC(=O)c3c(F)cccc3F)c(C#N)c2C1,train,16,0,2,159093 +neg,NEG-C003509,CC1CCc2sc3nc(S)n(-c4ccccc4)c(=O)c3c2C1,train,7,0,1,164903 +neg,NEG-C003512,CC1CN(C(=O)CCCNS(=O)(=O)c2ccc(F)cc2)CCO1,train,8,0,1,459906 +neg,NEG-C003514,CC1CN(C(=O)CNC(=O)c2ccc(F)cc2F)CC(=O)N1C,train,5,0,1,95486 +neg,NEG-C003517,CC1CN(C(=O)NCc2ccc(C(N)=O)o2)CCN1CC(F)(F)F,train,5,0,1,454942 +neg,NEG-C003518,CC1CN(C(=O)NCc2cccc(NS(C)(=O)=O)c2)CCCO1,train,8,0,1,112608 +neg,NEG-C003519,CC1CN(C(=O)Nc2cccnc2-c2ccc(Cl)s2)CC2(CCOC2)O1,train,5,0,1,216223 +neg,NEG-C003520,CC1CN(C(=O)c2c(O)cccc2F)CC2(CCOC2)O1,train,5,0,1,513886 +neg,NEG-C003521,CC1CN(C(=O)c2cn[nH]c2-c2ccccc2)c2ccccc21,train,5,0,1,243605 +neg,NEG-C003523,CC1CN(C(=O)c2n[nH]c3ccccc23)CCCO1,train,5,0,1,68635 +neg,NEG-C003525,CC1CN(CC(Cc2ccccc2)C(=O)NCC(=O)O)CC[C@]1(C)c1cccc(O)c1,train,8,0,1,495380 +neg,NEG-C003527,CC1CN(CCOc2cccc(C(=O)O)c2)CC(c2ccccc2)O1,train,8,0,1,291242 +neg,NEG-C003528,CC1CN(Cc2nc3c([nH]2)c(=O)n(C)c(=O)n3C)CC(C)O1,train,12,0,1,77262 +neg,NEG-C003531,CC1CN(c2ccc(NC(=O)c3ccc(N4CCOCC4)nc3)cn2)CC(C)O1,train,5,0,1,543619 +neg,NEG-C003532,CC1CN(c2cccc(F)c2)CCN1C(=O)c1cn(C)c(=O)[nH]c1=O,train,4,0,1,174996 +neg,NEG-C003534,CC1CN=C2C=C(N3CCN(C(=O)Nc4ccc(C(F)(F)F)cc4)CC3)N=CN21,train,8,0,1,534374 +neg,NEG-C003535,CC1CNc2c(cccc2S(=O)(=O)N[C@@H](CCCN=C(N)N)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O)C1,train,16,0,1,361027 +neg,NEG-C003536,CC1COCCN(C(=O)c2cc(-c3ccccc3Cl)n[nH]2)C1,train,5,0,1,133274 +neg,NEG-C003538,CC1Cc2cc(-c3ccc(CNC(=O)C4CCC5(CC4)NC(=O)NC5=O)cc3)ccc2O1,train,5,0,1,378181 +neg,NEG-C003543,CC1Cc2ccc3c(c2C(O)C1)C(=O)c1cccc(O)c1C3O,train,5,0,1,247709 +neg,NEG-C003544,CC1Cc2ccccc2C1NC(=O)c1c[nH]c(=O)c2ccccc12,train,8,0,1,481801 +neg,NEG-C003545,CC1Cc2ccccc2N1C(=O)C1CCN(C(=O)c2cc(-c3ccncc3)n[nH]2)CC1,train,7,0,1,549005 +neg,NEG-C003548,CC1Cc2ccccc2N1S(=O)(=O)c1ccc(F)c(C(=O)Nc2ccc3c(c2)CCC(=O)N3)c1,train,8,0,1,494630 +neg,NEG-C003549,CC1Cn2nc(C(=O)O)cc2CN1C(=O)CCc1c[nH]c2ccccc12,train,8,0,1,254111 +neg,NEG-C003550,CC1N=C(C(=O)NCCN2CCS(=O)(=O)CC2)NN(c2ccccc2)C1=O,train,5,0,1,470548 +neg,NEG-C003551,CC1NC(=O)CCCNC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(C)NC(=O)C(C(C)C)NC(=O)C(C(C)c2ccccc2)NC(=O)C(C(C)C)NC1=O,train,2,0,1,420091 +neg,NEG-C003553,CC1NC(=O)CNC(=O)C(C(C)C)NC(=O)C2CCCN2C(=O)C(C(C)C)NC(=O)C(Cc2c[nH]c3ccccc23)NC1=O,train,8,0,1,409756 +neg,NEG-C003554,CC1NC(=O)c2cc(O)cc(O)c21,train,4,0,1,446632 +neg,NEG-C003555,CC1Nc2[nH]c(N)nc(=O)c2N(C(=O)c2cccnc2)C1C,train,11,0,2,67455 +neg,NEG-C003556,CC1Nc2ccc(C(=O)O)cc2NC(=O)C1C,train,5,0,1,449918 +neg,NEG-C003557,CC1OC(=O)C[C@@H]2C(C(=O)O)=CO[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12,train,8,0,1,149926 +neg,NEG-C003558,CC1OC(=O)c2c(O)cc(O)cc2C1O,train,5,0,1,1040 +neg,NEG-C003559,CC1OC(C)C(C(=O)N2CCCN(CC(=O)O)CC2)C1C,train,5,0,1,114726 +neg,NEG-C003560,CC1OC(CC(=O)O)CC2(O)C(=O)c3cccc(O)c3C(=O)C12O,train,3,0,1,129246 +neg,NEG-C003562,CC1OC(CCO)CC2(O)C(=O)c3cccc(O)c3C(=O)C12O,train,5,0,1,518529 +neg,NEG-C003564,CC1OC(OC2C(C)OC(OC3C(O)C(CO)OC(O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5C7[C@@H](C)[C@H](C)CC[C@]7(C(=O)O)CC[C@]56C(=O)O)C4(C)C)C3O)C(O)C2O)C(O)C(O)C1O,train,6,0,1,423672 +neg,NEG-C003566,CC1OC(OC2C(C)OC(OC3C(OC(=O)C45CCC(C)(C)CC4C4=CCC6C7(C)CCC(OC8OC(C(=O)O)C(O)C(O)C8OC8OC(CO)C(O)C(OC9OC(C)C(O)C(O)C9O)C8O)C(C)(CO)C7CCC6(C)C4(C)CC5)OC(CO)C(O)C3O)C(O)C2O)C(O)C(O)C1O,train,4,0,1,428420 +neg,NEG-C003567,CC1OC(OC2C(C)OC(c3c(O)cc(OC4OC(CO)C(O)C4O)c(C(=O)CCc4ccc(O)cc4)c3O)C(O)C2O)C(O)C(OC(=O)/C=C/c2ccc(O)cc2)C1O,train,6,0,1,555953 +neg,NEG-C003568,CC1OC(OC2C(CO)OC(OCC3OC(OC(=O)C45CCC(C)(C)CC4C4=CCC6C7(C)CCC(OC8OC(C(=O)O)C(O)C(OC9OC(CO)C(O)C(O)C9O)C8O)C(C)(C)C7CCC6(C)C4(C)CC5)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O,train,1,0,1,428061 +neg,NEG-C003569,CC1OC(OC2C(O)C(C(=O)O)OC(OC3CCC4(C)C(CCC5(C)C4C=CC4=C6CC(C)(C)CC(O)C6(C)CCC45C)C3(C)C)C2OC2OCC(O)C(O)C2O)C(O)C(O)C1O,train,5,0,1,423273 +neg,NEG-C003570,CC1OC(OC2C(O)C(CO)OC(OC3C(OC4CCC5(C)C(CCC6(C)C5CC=C5C7CC(C)(C)CCC7(C(=O)O)CCC56C)C4(C)C)OC(C(=O)O)C(O)C3O)C2O)C(O)C(O)C1O,train,4,0,1,423666 +neg,NEG-C003571,CC1OC(OC2C(O)C(COC(=O)/C=C/c3ccc(O)c(O)c3)OC(OCCc3ccc(O)c(O)c3)C2O)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O,train,4,0,1,555327 +neg,NEG-C003572,CC1OC(OC2C(O)C(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(COC7OC(CO)C(O)C(O)C7O)CC(O)C6(C)CCC45C)C3(C)C)OC(C(=O)O)C2O)C(O)C(O)C1OC1OCC(O)C(O)C1O,train,6,0,1,556849 +neg,NEG-C003573,CC1OC(OC2C(O)C(OCCc3ccc(O)c(O)c3)OC(CO)C2OC(=O)/C=C/c2ccc(O)c(O)c2)C(OC2OCC(O)C(O)C2O)C(O)C1O,train,4,0,1,414283 +neg,NEG-C003574,CC1OC(OC2C(OC(=O)/C=C/c3ccc(O)c(O)c3)C(CO)OC(OCCc3ccc(O)c(O)c3)C2OC2OCC(O)C(O)C2O)C(O)C(O)C1O,train,6,0,1,414269 +neg,NEG-C003575,CC1OC(OC2C(OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)CC[C@H](OC7OC(C(=O)O)C(O)C(O)C7O)C(C)(C)C6CC[C@@]5(C)[C@]3(C)CC4O)OC(CO)C2O)C(O)C(O)C1OC1OCC(O)C(O)C1O,train,6,0,1,500319 +neg,NEG-C003577,CC1OC(OC2C(OC3C(O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5C(=O)C=C5C7CC(C)(C)CC(O)[C@]7(C)CC[C@]56C)C4(C)C)OC(C(=O)O)C(O)C3O)OCC(O)C2O)C(O)C(O)C1O,train,6,0,1,423294 +neg,NEG-C003578,CC1OC(OC2C(OC3C(O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5C7CC(C)(C)CC(O)[C@]7(C)CC[C@]56C)C4(C)C)OC(C(=O)O)C(O)C3O)OCC(O)C2O)C(O)C(O)C1O,train,6,0,1,423380 +neg,NEG-C003581,CC1OC(OCC2OC(Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)C(O)C(O)C2OC(=O)/C=C/c2ccc(O)cc2)C(O)C(O)C1O,train,5,0,1,415815 +neg,NEG-C003584,CC1OC(O[C@@H]2[C@@H](O)[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)CC[C@H](O[C@@H]7O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@@](C)(C=O)C6CC[C@@]5(C)[C@]3(C)C[C@H]4O)O[C@H](C)[C@@H]2OC2OC(C)C(OC3OCC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O,train,4,0,1,431118 +neg,NEG-C003585,CC1OC(O[C@@H]2[C@H](O)[C@@H](OC3OC(CO)C(O)C(O)C3O)[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)CC[C@H](O[C@@H]7O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@@](C)(C=O)C6CC[C@@]5(C)[C@]3(C)C[C@H]4O)O[C@@H]2C)C(O)C(O)C1OC1OCC(O)C(O)C1O,train,4,0,1,431127 +neg,NEG-C003586,CC1OC(Oc2cc(O)c3c(=O)c(OC4OCC(O)C(O)C4O)c(-c4ccc(O)cc4)oc3c2)C(O)C(O)C1O,train,5,0,1,551280 +neg,NEG-C003587,CC1OC(Oc2cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc3c2C2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,train,8,0,1,552248 +neg,NEG-C003588,CC1OC(Oc2ccc(-c3cc(=O)c4c(O)cc(OC5OC(CO)C(O)C(O)C5O)cc4o3)cc2)C(O)C(O)C1O,train,4,0,1,552256 +neg,NEG-C003589,CC1OC(c2c(O)cc3oc(-c4ccc(O)cc4)cc(=O)c3c2O)C(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)C(O)C1O,train,5,0,1,393319 +neg,NEG-C003591,CC1OC2OC(=O)C3(C)CC4=C(CO)C5=C(CC(=O)C4(C)C(C1=O)C23)C(C)(C)OC(=O)C5,train,5,0,1,369232 +neg,NEG-C003592,CC1OCCC1C(=O)Nc1ncc(-c2ccc(F)cc2)s1,train,8,0,1,456980 +neg,NEG-C003593,CC1Oc2c(cccc2C(=O)NC2(c3ccc(F)cc3)CCOCC2)NC1=O,train,8,0,1,310651 +neg,NEG-C003594,CC1Oc2ccc(-c3csc(NC(=O)C4CCCCC4)n3)cc2N(C)C1=O,train,1,0,1,289836 +neg,NEG-C003595,CC1Oc2ccc(NC(=O)c3cccc(NC(=O)C4Cc5ccccc5O4)c3)cc2NC1=O,train,5,0,1,374134 +neg,NEG-C003596,CC1Oc2ccc(Nc3ncnc4[nH]ccc34)cc2NC1=O,train,5,0,1,86173 +neg,NEG-C003599,CC1Oc2ccccc2C1NC(=O)c1c[nH]c(=O)c2ccccc12,train,8,0,1,241632 +neg,NEG-C003600,CC1Oc2ccccc2N(CC(=O)NC2CCN(c3nccs3)CC2)C1=O,train,5,0,1,260289 +neg,NEG-C003601,CC1Oc2ccccc2N(CC(=O)NCc2ccccc2Cn2ccnc2)C1=O,train,5,0,1,334538 +neg,NEG-C003603,CC1Oc2ccccc2OC1C(=O)O,train,8,0,1,917 +neg,NEG-C003604,CC1SC(C)C(=O)N(CC(=O)Nc2ccc3c(c2)OCO3)C1=O,train,8,0,1,93888 +neg,NEG-C003610,CC1n2c(=O)c(C(=O)c3nn[nH]n3)c(O)c3cccc(c32)C1(C)C,train,13,0,2,124784 +neg,NEG-C003611,CCC(=O)N(c1nnc(Sc2nn3c(C(F)(F)F)nnc3c(C)c2C)s1)C1CC1,train,5,0,1,126309 +neg,NEG-C003613,CCC(=O)N1CCC(NC(=O)Nc2ccc(C(N)=O)nc2)C1,train,8,0,1,74173 +neg,NEG-C003614,CCC(=O)N1CCC(NC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1,train,5,0,1,141688 +neg,NEG-C003615,CCC(=O)N1CCC(NS(=O)(=O)c2ccnn2C)C1,train,7,0,1,448481 +neg,NEG-C003617,CCC(=O)N1CCCC(C(=O)O)C1,train,5,0,1,442865 +neg,NEG-C003619,CCC(=O)N1CCCCC1C(=O)Nc1ccc(OCC(=O)O)c(Cl)c1,train,8,0,1,182161 +neg,NEG-C003621,CCC(=O)N1CCCN(C(=O)c2cccc(NC(=O)c3cccnc3)c2)CC1,train,6,0,1,318317 +neg,NEG-C003622,CCC(=O)N1CCCc2cc(NS(=O)(=O)C(C)C)ccc21,train,8,0,1,110394 +neg,NEG-C003623,CCC(=O)N1CCCc2ccc(NC(=O)Nc3cccc(C)c3)cc21,train,8,0,1,289526 +neg,NEG-C003624,CCC(=O)N1CCCc2ccc(NC(=O)c3ccccc3C(F)(F)F)cc21,train,8,0,1,537975 +neg,NEG-C003627,CCC(=O)N1c2ccc(Br)cc2-c2nnc(SC)nc2OC1c1ccsc1,train,8,0,1,201167 +neg,NEG-C003629,CCC(=O)NC(C)C(=O)Nc1cccc(-c2n[nH]c(=O)[nH]2)c1,train,8,0,1,510340 +neg,NEG-C003634,CCC(=O)Nc1c(C)cccc1C(=O)O,train,8,0,1,14829 +neg,NEG-C003636,CCC(=O)Nc1cc(C(=O)OCC(=O)c2cccs2)ccc1C,train,8,0,1,169686 +neg,NEG-C003639,CCC(=O)Nc1ccc(C(=O)N/N=C/c2c[nH]c3ccccc23)cc1,train,5,0,1,247041 +neg,NEG-C003641,CCC(=O)Nc1ccc(C(=O)NNC(=O)C2CCCCC2)cc1,train,8,0,1,190219 +neg,NEG-C003642,CCC(=O)Nc1ccc(C(=O)OCc2ccccc2Cl)cc1,train,5,0,1,163670 +neg,NEG-C003643,CCC(=O)Nc1ccc(C)cc1C(=O)O,train,8,0,1,14837 +neg,NEG-C003644,CCC(=O)Nc1ccc(Cl)c(N2CCCS2(=O)=O)c1,train,8,0,1,27447 +neg,NEG-C003646,CCC(=O)Nc1ccc(NC(=O)CCc2ccccc2Cl)cc1,train,8,0,1,212408 +neg,NEG-C003648,CCC(=O)Nc1ccc(SCc2nnc(-c3ccccc3)o2)cc1,train,6,0,1,207143 +neg,NEG-C003651,CCC(=O)Nc1cccc(C(=O)O)c1,train,8,0,1,1823 +neg,NEG-C003652,CCC(=O)Nc1cccc(NC(=S)NC(=O)C2CCCCC2)c1,train,8,0,1,189842 +neg,NEG-C003653,CCC(=O)Nc1cccc(OCc2cccnc2)c1,train,5,0,1,93263 +neg,NEG-C003654,CCC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc2Cl)c1,train,5,0,1,379389 +neg,NEG-C003655,CCC(=O)Nc1ccccc1-c1nc2cc(Cl)ccc2[nH]c1=O,train,13,0,2,158715 +neg,NEG-C003656,CCC(=O)Nc1nc2ccc(NC(=O)c3cccnc3)cc2s1,train,8,0,1,516059 +neg,NEG-C003658,CCC(=O)Nc1nnc(SCC(=O)c2ccc3c(c2)Cc2ccccc2-3)s1,train,5,0,1,276747 +neg,NEG-C003659,CCC(=O)Nc1nnc(SCc2ccc(C(C)(C)C)cc2)s1,train,5,0,1,146198 +neg,NEG-C003662,CCC(=O)c1c(O)cc(O)cc1O,train,13,0,1,439795 +neg,NEG-C003664,CCC(=O)c1ccc(O)cc1,train,5,0,1,439722 +neg,NEG-C003665,CCC(C#N)(CC)c1nc(Cc2cccc(S(N)(=O)=O)c2)no1,train,8,0,1,100845 +neg,NEG-C003666,CCC(C(=O)N1CCN(c2ccnc(C(F)(F)F)c2)C(=O)C1)c1ccccc1,train,8,0,1,281699 +neg,NEG-C003667,CCC(C(=O)NC1CCCC(OC(=O)Nc2ccc(F)cc2)C1)c1ccccc1,train,5,0,1,356731 +neg,NEG-C003670,CCC(C(=O)NCCC(O)c1cccs1)c1ccccc1,train,5,0,1,185310 +neg,NEG-C003671,CCC(C(=O)NCCNc1ccc(-n2cccc2)nn1)c1ccccc1,train,8,0,1,290264 +neg,NEG-C003672,CCC(C(=O)NCCc1ccc(S(N)(=O)=O)cc1)c1ccccc1,train,5,0,1,224653 +neg,NEG-C003673,CCC(C(=O)NCCc1ncc(-c2cccs2)[nH]1)c1ccccc1,train,8,0,1,256690 +neg,NEG-C003674,CCC(C(=O)NCCn1ccc(-c2cnccn2)n1)c1ccccc1,train,1,0,1,256924 +neg,NEG-C003675,CCC(C(=O)NCCn1cnc(C2CC2)cc1=O)c1ccccc1,train,5,0,1,480347 +neg,NEG-C003676,CCC(C(=O)NCc1ccnc(-c2cccs2)c1)c1ccccc1,train,3,0,1,282724 +neg,NEG-C003677,CCC(C(=O)Nc1c2c(nn1C(C)(C)C)CSC2)c1ccccc1,train,8,0,1,267383 +neg,NEG-C003678,CCC(C(=O)Nc1ccc(Cc2ccncc2)cc1)c1ccccc1,train,4,0,1,333929 +neg,NEG-C003680,CCC(C(=O)Nc1ccccc1NC(=O)c1ccco1)c1ccccc1,train,8,0,1,308556 +neg,NEG-C003681,CCC(C(=O)Nc1nc(-c2c(F)cc(F)cc2F)c(C)s1)C(=O)OC,train,5,0,1,123153 +neg,NEG-C003682,CCC(C(=O)Nc1nc(-c2ccccc2)cs1)c1ccccc1,train,8,0,1,478479 +neg,NEG-C003683,CCC(C(=O)Nc1nc2ccccc2[nH]1)n1cnc2ccccc2c1=O,train,8,0,1,244046 +neg,NEG-C003684,CCC(C(=O)Nc1nnc2n1CCCS2)c1ccccc1,train,8,0,1,101177 +neg,NEG-C003685,CCC(C(=O)Nc1sc2c(c1C(N)=O)CCCC2)c1ccccc1,train,8,0,1,534732 +neg,NEG-C003686,CCC(C(=O)O)C(=O)O,train,2,0,1,427855 +neg,NEG-C003687,CCC(C(=O)O)N(C)C(=O)CC1CC2CCC1C2,train,5,0,1,511603 +neg,NEG-C003690,CCC(C(=O)O)N(C)C(=O)c1ccc(Cl)c(F)c1,train,5,0,1,24971 +neg,NEG-C003691,CCC(C(=O)O)c1c(C)noc1C,train,8,0,1,442110 +neg,NEG-C003692,CCC(C(=O)O)n1cc(Cl)cn1,train,8,0,1,434132 +neg,NEG-C003693,CCC(C(=O)O)n1ccc(C(F)(F)F)n1,train,8,0,1,438764 +neg,NEG-C003696,CCC(C(=O)O)n1nc(C(F)(F)F)cc1C,train,8,0,1,439952 +neg,NEG-C003697,CCC(C)(C(=O)C[C@H]1C(=O)O[C@](C)(O)[C@@H]1C)C(=O)OC,train,5,0,1,78552 +neg,NEG-C003698,CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(NC(=O)CCC(=O)O)c1,train,8,0,1,414178 +neg,NEG-C003699,CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)O,train,4,0,1,32419 +neg,NEG-C003701,CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@H]21,train,8,0,1,382842 +neg,NEG-C003705,CCC(C)(C)NS(=O)(=O)c1cc(-c2nc(C)c(C(=O)N3CCCC3)s2)cs1,train,6,0,1,233363 +neg,NEG-C003706,CCC(C)(CNS(=O)(=O)c1ccc(F)cc1F)C(=O)O,train,8,0,1,505849 +neg,NEG-C003709,CCC(C)(Oc1ccc(C2(c3ccc(OC(C)(CC)C(=O)O)cc3)CCCCC2)cc1)C(=O)O,train,13,0,1,400344 +neg,NEG-C003710,CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2=CN1,train,5,0,1,316980 +neg,NEG-C003711,CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2=CN1C(C)C(=O)O,train,8,0,1,368523 +neg,NEG-C003712,CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2=CN1C(CC(=O)O)C(=O)O,train,7,0,1,378702 +neg,NEG-C003713,CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2=CN1C(CCC(=O)O)C(=O)O,train,8,0,1,387119 +neg,NEG-C003714,CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2=CN1C(CCCN=C(N)N)C(=O)O,train,5,0,1,395532 +neg,NEG-C003716,CCC(C)/C=C(C)/C=C/c1cc(O)c(C)c(O)c1C=O,train,5,0,1,189272 +neg,NEG-C003718,CCC(C)C(=O)C(=O)O,train,4,0,1,557386 +neg,NEG-C003719,CCC(C)C(=O)N1CCCC(C(=O)NCc2ccnc(C#N)c2)C1,train,8,0,1,476278 +neg,NEG-C003721,CCC(C)C(=O)O[C@H]1[C@H](O)[C@@]2(COC(C)=O)C(CC1(C)C)C1=CCC3[C@@]4(C)CC[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)[C@@](C)(CO)C4CC[C@@]3(C)[C@]1(C)C[C@@H]2O,train,6,0,1,421963 +neg,NEG-C003722,CCC(C)C(=O)c1c2c(c3oc(=O)cc(-c4ccccc4)c3c1O)C=CC(C)(C)O2,train,3,0,1,376341 +neg,NEG-C003723,CCC(C)C(C(=O)Nc1cccc(OCCN2CCOCC2)c1)N1Cc2ccccc2C1=O,train,5,0,1,496408 +neg,NEG-C003724,CCC(C)C(C(=O)Nc1n[nH]c(CCC2CCCC2)n1)n1cnnn1,train,8,0,1,465215 +neg,NEG-C003725,CCC(C)C(C(=O)O)N1Cc2c(OCC=C(C)C)c(C)c(OC)c(C(=O)O)c2C1=O,train,5,0,1,344898 +neg,NEG-C003728,CCC(C)C(CO)NC(=O)c1cccc(Nc2ncccn2)c1,train,12,0,2,187817 +neg,NEG-C003729,CCC(C)C(CO)NC(=O)c1nn(C)c(=O)c2ccccc12,train,5,0,1,145516 +neg,NEG-C003730,CCC(C)C(NC(=O)NCc1ccccc1)c1nc2ccccc2[nH]1,train,7,0,1,539829 +neg,NEG-C003732,CCC(C)C(NC(=O)OC(C)(C)C)c1nnc(S(=O)(=O)Cc2c(F)cccc2Cl)o1,train,8,0,1,535803 +neg,NEG-C003734,CCC(C)C(NC(=O)c1ccc2nc(-n3cccc3)sc2c1)C(=O)O,train,8,0,1,529687 +neg,NEG-C003735,CCC(C)C1=NN(c2ccc(C(F)(F)F)nn2)C(=O)C1,train,8,0,1,25298 +neg,NEG-C003736,CCC(C)C1NC(=O)C(C(C)=O)=C1O,train,5,0,1,447216 +neg,NEG-C003737,CCC(C)C1NC(=O)C(Cc2ccccc2)NC(=O)C(CCCCCC(=O)C(C)O)NC(=O)C2CCCCN2C1=O,train,4,0,1,409850 +neg,NEG-C003739,CCC(C)C1NC(=O)C2CCCN2C(=O)C(CC(C)C(=O)O)OC(=O)CCNC(=O)C(C)N(C)C(=O)C(C(C)C)N(C)C1=O,train,6,0,1,407682 +neg,NEG-C003740,CCC(C)C1NC(=O)C2CCCN2C(=O)C(CC(O)CO)OC(=O)CCNC(=O)C(C)N(C)C(=O)C(C(C)C)N(C)C1=O,train,5,0,1,404688 +neg,NEG-C003743,CCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@H]([C@H](O)CC(N)=O)NC(=O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O,train,2,0,1,425264 +neg,NEG-C003744,CCC(C)CCC(O)CC(=O)OC(CCCCC(C)C)CC(=O)NC(CO)C(=O)O,train,5,0,1,347347 +neg,NEG-C003745,CCC(C)CCCCCCCCCCC1CC(=O)NC(CC(N)=O)C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(CC(N)=O)C(=O)NC(CCC(N)=O)C(=O)N2CCCC2C(=O)NC(CC(N)=O)C(=O)NC(CO)C(=O)N1,train,4,0,1,425240 +neg,NEG-C003746,CCC(C)N(CC(=O)O)C(=O)Cc1ccccc1F,train,5,0,1,71370 +neg,NEG-C003748,CCC(C)NC(=O)CN1CCN(C(=O)c2ccc(S(=O)(=O)NCC3CCCO3)cc2)CC1,train,8,0,1,346770 +neg,NEG-C003751,CCC(C)NC(=O)NC1(C(F)(F)F)Oc2ccc(Cl)cc2O1,train,16,0,2,451329 +neg,NEG-C003752,CCC(C)NC(=O)c1cc(S(N)(=O)=O)c(C)s1,train,8,0,1,5217 +neg,NEG-C003753,CCC(C)NC(=O)c1ccccc1NS(=O)(=O)c1ccccc1,train,6,0,1,180167 +neg,NEG-C003755,CCC(C)NS(=O)(=O)c1ccc(OCC(=O)NCc2ccncc2)cc1,train,8,0,1,228668 +neg,NEG-C003756,CCC(C)OC(=O)c1c(N)n(C2CCCCC2)c2nc3ccccc3nc12,train,8,0,1,543310 +neg,NEG-C003757,CCC(C)Oc1ccc(OCCSc2nc3ccccc3[nH]2)cc1,train,8,0,1,534774 +neg,NEG-C003759,CCC(C)[C@H](NC(=O)N1CCCc2ccccc21)C(=O)O,train,5,0,1,148309 +neg,NEG-C003760,CCC(C)[C@H](NC(=O)N1CCN(C(=O)N[C@H](C(=O)O)C(C)CC)CC1)C(=O)O,train,5,0,1,238109 +neg,NEG-C003761,CCC(C)[C@H](NC(=O)N1CCN(C(=O)c2cc3ccccc3[nH]2)CC1)C(=O)O,train,5,0,1,297043 +neg,NEG-C003762,CCC(C)c1cc(C(=O)O)on1,train,8,0,1,435527 +neg,NEG-C003767,CCC(C)c1ccccc1NC(=S)NC(=O)c1cccs1,train,4,0,1,135369 +neg,NEG-C003770,CCC(C)n1ncc2c(C(=O)Nc3c(C)nn(C)c3C)cc(C)nc21,train,7,0,1,232236 +neg,NEG-C003771,CCC(C)n1ncc2c(C(=O)O)cc(C)nc21,train,8,0,1,27613 +neg,NEG-C003772,CCC(C)n1ncc2cc(C(=O)O)cnc21,train,8,0,1,14323 +neg,NEG-C003773,CCC(C)n1nccc1C(=O)O,train,8,0,1,558296 +neg,NEG-C003774,CCC(C)n1nnc2cc(S(=O)(=O)N(C)CC(=O)NCCc3c[nH]c4ccccc34)ccc21,train,5,0,1,547845 +neg,NEG-C003775,CCC(CC(=O)N1CCC(O)(c2nn[nH]n2)CC1)c1ccccc1,train,8,0,1,191052 +neg,NEG-C003776,CCC(CC(F)(F)F)C(=O)Nc1ccc(S(=O)(=O)N(C)C)cn1,train,8,0,1,48587 +neg,NEG-C003777,CCC(CC)(CNC(=O)C1(Cc2cn[nH]n2)CCC1)OC,train,6,0,1,114865 +neg,NEG-C003778,CCC(CC)(CNC(=O)N1CCC(C)(C(=O)O)C1)OC,train,5,0,1,79882 +neg,NEG-C003779,CCC(CC)(CNC(=O)c1nc2ncccn2n1)C(=O)O,train,8,0,1,508110 +neg,NEG-C003781,CCC(CC)C(=O)N1CCC(NC(=O)Nc2ccc(Oc3cccnc3)nc2)CC1,train,8,0,1,344662 +neg,NEG-C003782,CCC(CC)C(=O)N1CCc2c(c(C(=O)N3CCCC(C(=O)Nc4ccccc4C)C3)nn2C)C1,train,8,0,1,396160 +neg,NEG-C003783,CCC(CC)C(=O)NCC(c1ccc(OC)cc1)c1c[nH]c2ccccc12,train,5,0,1,357639 +neg,NEG-C003785,CCC(CC)C(=O)NCCNc1ccc(Nc2cccc(C)n2)nn1,train,10,0,2,531771 +neg,NEG-C003786,CCC(CC)C(=O)Nc1nc(-c2ccc3c(c2)N(CC)C(=O)CO3)c(C)s1,train,8,0,1,295110 +neg,NEG-C003787,CCC(CC)C(=O)Nc1nc(-c2ccc3c(c2)NC(=O)CO3)cs1,train,8,0,1,176079 +neg,NEG-C003788,CCC(CC)C(=O)Nc1nnc(-c2ccc(OC)c(OC)c2)s1,train,5,0,1,145822 +neg,NEG-C003790,CCC(CC)C(=O)Nc1nonc1-c1ccc2c(c1)CCCC2,train,16,0,2,227478 +neg,NEG-C003791,CCC(CC)C(c1ccc(Nc2nc3ccccc3s2)cc1)n1cncn1,train,5,0,1,316215 +neg,NEG-C003793,CCC(CC)C1CC(NS(=O)(=O)c2cn(C)nn2)CCO1,train,8,0,1,452929 +neg,NEG-C003795,CCC(CC)CS(=O)(=O)NC(=O)c1ccco1,train,8,0,1,448405 +neg,NEG-C003796,CCC(CC)Nc1ccc2nnc(-c3ccccn3)n2n1,train,5,0,1,101293 +neg,NEG-C003798,CCC(CC)[C@H](NC(C)=O)[C@@H]1[C@H](O)[C@@H](C(=O)O)C[C@H]1N=C(N)N,train,13,0,1,115224 +neg,NEG-C003800,CCC(CC)n1ccc2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(C#N)cc21,train,5,0,1,356002 +neg,NEG-C003801,CCC(CC)n1nc(C)cc1C(=O)N[C@@H]1C=C[C@H](CO)C1,train,5,0,1,153466 +neg,NEG-C003802,CCC(CC)n1nccc1C(=O)NC(C(=O)OC)c1cccc(O)c1,train,8,0,1,530997 +neg,NEG-C003803,CCC(CC1CCC(C(C)C(=O)O)O1)OC(=O)C(C)C1CCC(CC(C)=O)O1,train,5,0,1,327328 +neg,NEG-C003804,CCC(CCO)NS(=O)(=O)c1cccc(Cl)c1C,train,5,0,1,31214 +neg,NEG-C003805,CCC(CN1CCOCC1)Nc1nc(-c2ccc(OC)cc2)nc2ccccc12,train,5,0,1,357866 +neg,NEG-C003807,CCC(CO)N1CCN(C(=O)c2cc(NC(C)=O)ccc2F)CC1,train,5,0,1,192256 +neg,NEG-C003808,CCC(CO)NC(=O)c1ccc2c(N)ncnc2c1,train,8,0,1,45829 +neg,NEG-C003810,CCC(CO)NS(=O)(=O)c1cc(-c2nnc3c4ccccc4c(C)nn23)ccc1C,train,8,0,1,316156 +neg,NEG-C003811,CCC(CS(=O)(=O)c1ccccc1)NC(=O)c1cnn(-c2ccc(=O)[nH]n2)c1C,train,8,0,1,257450 +neg,NEG-C003814,CCC(N)(CC)C(=O)NC(CC(=O)O)c1ccccc1,train,8,0,1,110207 +neg,NEG-C003815,CCC(NC(=O)C(C)n1cccn1)(C(=O)O)c1ccc(Cl)cc1,train,5,0,1,462394 +neg,NEG-C003816,CCC(NC(=O)C(Cc1cc(=O)[nH]c2ccccc12)NC(=O)c1ccc(Cl)cc1)C(=O)O,train,8,0,1,350459 +neg,NEG-C003817,CCC(NC(=O)C1CCCN(S(C)(=O)=O)C1)c1ccc(C)cc1,train,5,0,1,471415 +neg,NEG-C003818,CCC(NC(=O)C1CCN(C(=O)N(C)C)CC1)(C(=O)O)c1ccc(Cl)cc1,train,5,0,1,268136 +neg,NEG-C003820,CCC(NC(=O)CC1C=CS(=O)(=O)C1)C1CCCCC1,train,4,0,1,114544 +neg,NEG-C003822,CCC(NC(=O)CCc1c[nH]c2ccccc12)C(=O)O,train,5,0,1,458853 +neg,NEG-C003824,CCC(NC(=O)Cc1cccc(C(=O)O)c1)c1c(C)nn(C)c1C,train,8,0,1,228039 +neg,NEG-C003825,CCC(NC(=O)N1C2CCC1C(CO)C2)c1ccc(Cl)cc1,train,5,0,1,526088 +neg,NEG-C003826,CCC(NC(=O)N1CCS(=O)(=O)CC1)c1nc(C)cs1,train,5,0,1,450664 +neg,NEG-C003827,CCC(NC(=O)Nc1sc2c(c1C(N)=O)CCC2)(C(F)(F)F)C(F)(F)F,train,8,0,1,63719 +neg,NEG-C003828,CCC(NC(=O)c1cc(C)[nH]n1)(C(=O)O)c1ccc(Cl)cc1,train,5,0,1,92145 +neg,NEG-C003831,CCC(NC(=O)c1cccc(C(=O)O)c1)c1noc(C)n1,train,5,0,1,64208 +neg,NEG-C003832,CCC(NC(=O)c1ccccc1NC(=O)c1ccccc1)C(=O)O,train,8,0,1,210813 +neg,NEG-C003833,CCC(NC(=O)c1ccnc(C)n1)(C(=O)O)c1ccc(Cl)cc1,train,5,0,1,125690 +neg,NEG-C003834,CCC(NC(=O)c1ncoc1C)(C(=O)O)c1ccc(Cl)cc1,train,5,0,1,456832 +neg,NEG-C003835,CCC(NC(=O)c1nnc(-c2ccc(S(=O)(=O)N(C)C)cc2)o1)c1cccs1,train,5,0,1,219326 +neg,NEG-C003836,CCC(NS(=O)(=O)c1ccc2c(c1)Cc1cc(S(=O)(=O)NC(CC)C(=O)O)ccc1-2)C(=O)O,train,6,0,1,318061 +neg,NEG-C003839,CCC(O)(C(=O)OCc1ccccc1NC(=O)CCC(=O)O)C(C)O,train,8,0,1,192056 +neg,NEG-C003843,CCC(Oc1cccc(NC(=O)c2cccc(OC)c2)c1)C(=O)c1ccccc1,train,8,0,1,365072 +neg,NEG-C003844,CCC(SC1=Nc2ccccc2C2=NC(C(C)C)C(=O)N12)C(=O)Nc1ccc(F)cc1,train,8,0,1,352182 +neg,NEG-C003846,CCC(Sc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)O,train,5,0,1,246133 +neg,NEG-C003847,CCC(Sc1nc(=O)cc(C)[nH]1)C(=O)Nc1sc2c(c1C#N)CCCC2,train,8,0,1,218923 +neg,NEG-C003848,CCC(Sc1nc(=O)cc(N)n1CCc1ccccc1)C(=O)Nc1nc(-c2ccccc2)cs1,train,8,0,1,376778 +neg,NEG-C003849,CCC(Sc1nc2ccccc2c2nc(CCn3nc(C)cc3C)nn12)C(=O)NCc1ccco1,train,4,0,1,378429 +neg,NEG-C003850,CCC(Sc1nnc2c(n1)[nH]c1ccccc12)C(=O)N1c2ccccc2Sc2ccccc21,train,5,0,1,373469 +neg,NEG-C003851,CCC(c1ccccc1)c1c(O)c2ccccc2oc1=O,train,16,0,1,205193 +neg,NEG-C003852,CCC/C=C/C=C/C(CCC(=O)OC)C(CO)C(=O)O,train,10,0,1,114214 +neg,NEG-C003853,CCC/C=C/C=C/CC(CC(=O)O)NC(C)=O,train,4,0,1,52500 +neg,NEG-C003854,CCC/C=C\C=C/CCc1cc(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c1C(=O)OC,train,5,0,1,360521 +neg,NEG-C003855,CCC1(C(=O)N2CCC(c3cc(C(=O)O)on3)CC2)CC1,train,5,0,1,105948 +neg,NEG-C003857,CCC1(C(=O)O)CCCN1S(=O)(=O)Cc1cccc(C)c1,train,8,0,1,109550 +neg,NEG-C003858,CCC1(C(=O)O)CCN(Cc2ncc(Cl)s2)CC1,train,5,0,1,30057 +neg,NEG-C003859,CCC1(C(=O)O)CCN(S(=O)(=O)c2cnc[nH]2)C1,train,8,0,1,503114 +neg,NEG-C003861,CCC1(C)COCCN1C(=O)c1cc(=O)[nH]c2ccc(F)cc12,train,5,0,1,174726 +neg,NEG-C003862,CCC1(C)COCCN1C(=O)c1cc(=O)n(-c2ccc(C)cc2)[nH]1,train,8,0,1,227956 +neg,NEG-C003864,CCC1(C)NC(=O)N(CC(=O)Nc2ccc3c(c2)CCCN3C(C)=O)C1=O,train,8,0,1,265617 +neg,NEG-C003865,CCC1(CC)NC(=O)N(CC(=O)N2CC(C(=O)N3CCCCC3)Oc3ccccc32)C1=O,train,8,0,1,359292 +neg,NEG-C003866,CCC1(CC)NC(=O)N(CC(=O)N2CCc3ccc(O)cc3C2)C1=O,train,8,0,1,531026 +neg,NEG-C003867,CCC1(CC)NC(=O)N(CC(=O)NCc2ccnc(-n3ccnc3)c2)C1=O,train,8,0,1,226417 +neg,NEG-C003869,CCC1(CC)NC(=O)N(CC(=O)Nc2cc(C)cc(C)c2)C1=O,train,13,0,1,190175 +neg,NEG-C003870,CCC1(CC)NC(=O)N(CC(=O)Nc2ccc(F)cc2F)C1=O,train,8,0,1,95501 +neg,NEG-C003871,CCC1(CC)NC(=O)N(CC(=O)Nc2ccc3c(c2)C(=O)NCC3)C1=O,train,5,0,1,226015 +neg,NEG-C003872,CCC1(CNC(=O)Cc2nc(C(F)(F)F)cs2)CCC1,train,5,0,1,46653 +neg,NEG-C003873,CCC1(CNC(=O)c2cnc3c(c2)NC(=O)CS3)CCC1,train,6,0,1,102765 +neg,NEG-C003874,CCC1(CO)CCN(C(=O)Nc2cccc(OC)c2)CC1,train,5,0,1,152434 +neg,NEG-C003875,CCC1(NC(=O)Cn2c(C)cc(O)cc2=O)CCOCC1,train,6,0,1,110505 +neg,NEG-C003876,CCC1(NC(=O)c2cc(S(N)(=O)=O)c(C)o2)CCOCC1,train,8,0,1,51235 +neg,NEG-C003877,CCC1(O)CN(C(=O)c2cn[nH]c2-c2ccccc2Cl)C1,train,5,0,1,92020 +neg,NEG-C003878,CCC1(O)CN(S(=O)(=O)c2cc(C(=O)O)cc(F)c2C)C1,train,8,0,1,45311 +neg,NEG-C003879,CCC1(O)CN(S(=O)(=O)c2cc(C(=O)O)oc2C)C1,train,5,0,1,17007 +neg,NEG-C003880,CCC1(S(=O)(=O)NC(=O)c2ccc(C)s2)CC1,train,8,0,1,16955 +neg,NEG-C003881,CCC1(c2ccc(NC(=O)CCCc3c[nH]c4ccccc34)cc2)CCC(=O)NC1=O,train,8,0,1,378121 +neg,NEG-C003882,CCC1=C(C(=O)OC)C(c2ccccc2Cl)N2NC=NC2=N1,train,8,0,1,89509 +neg,NEG-C003883,CCC1=C(C)C(=O)C(C)CC12C(=O)CCC2C(=O)O,train,5,0,1,107484 +neg,NEG-C003884,CCC1=C(C)CN(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCC(C)CC3)cc2)C1=O,train,16,0,1,372071 +neg,NEG-C003885,CCC1=C(C)CN(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)C1=O,train,13,0,1,145955 +neg,NEG-C003886,CCC1=NN(C(=O)c2ccc(OC)cc2)C(O)(c2ccccc2)C1,train,5,0,1,252696 +neg,NEG-C003887,CCC1=NN(C(=O)c2ccncc2)C(O)(c2ccc(Br)cc2)C1,train,5,0,1,163149 +neg,NEG-C003888,CCC1=Nc2ccccc2N=C(NC(=O)C2CC2)C1c1ccc(OC)c(OC)c1,train,8,0,1,354834 +neg,NEG-C003891,CCC1C(=O)OC23C=C[C@@H]4C(C(=O)O)=CO[C@H](O[C@@H]12)[C@@H]43,train,5,0,1,62498 +neg,NEG-C003892,CCC1C(C(=O)O)CCN1S(=O)(=O)C1CN(C(=O)C2CCCC2)C1,train,8,0,1,154190 +neg,NEG-C003894,CCC1C(C(=O)O)CCN1S(=O)(=O)c1cnc2ccsc2c1,train,8,0,1,66797 +neg,NEG-C003897,CCC1CC2C(C)=CC3CCCCC3C2(C)C2(OC(=O)C(C)(O)OC2=O)O1,train,8,0,1,326294 +neg,NEG-C003899,CCC1CCCCC1NC(=O)NS(=O)(=O)c1cccc(C#N)c1,train,8,0,1,145692 +neg,NEG-C003902,CCC1CCCN(C(=O)c2cc(S(N)(=O)=O)oc2Cl)C1,train,8,0,1,30086 +neg,NEG-C003903,CCC1CCc2c(sc(NC(=O)c3ccncc3)c2C#N)C1,train,4,0,1,168352 +neg,NEG-C003905,CCC1CCc2nc(SCC(=O)NCC(=O)O)c(C#N)cc2C1,train,8,0,1,138934 +neg,NEG-C003906,CCC1CN(C(=O)c2cc(Cc3ccccc3)[nH]n2)CCO1,train,5,0,1,182858 +neg,NEG-C003907,CCC1CN(C(=O)c2ccc(O)cc2F)CCO1,train,4,0,1,507794 +neg,NEG-C003908,CCC1CN(c2ccccc2)CCN1C(=O)Cc1c[nH]c2ncccc12,train,4,0,1,318068 +neg,NEG-C003909,CCC1COCCN1C(=O)c1ccc(C(=O)O)s1,train,5,0,1,28463 +neg,NEG-C003910,CCC1COCCN1C(=O)c1coc(S(=O)(=O)NC)c1,train,5,0,1,31490 +neg,NEG-C003912,CCC1OC(=O)c2cc(O)ccc21,train,5,0,1,868 +neg,NEG-C003913,CCC1Oc2ccc(S(=O)(=O)N3CCC(C(=O)N4CCCC4)CC3)cc2NC1=O,train,4,0,1,484600 +neg,NEG-C003914,CCC1Oc2ccc(S(=O)(=O)N3CCC(C(=O)NCc4ccco4)CC3)cc2NC1=O,train,6,0,1,320345 +neg,NEG-C003916,CCC1SC(CC)C(=O)N(CC(=O)Nc2cccc(C)c2C)C1=O,train,16,0,1,230904 +neg,NEG-C003917,CCC1SC(N/N=C(\C)c2ccc(Br)cc2)=NC1=O,train,5,0,1,41062 +neg,NEG-C003918,CCC1SC(N/N=C/c2c3ccccc3cc3ccccc23)=NC1=O,train,6,0,1,481528 +neg,NEG-C003920,CCCC(=O)N(Cc1cccc2[nH]ccc12)Cc1cccc2[nH]ccc12,train,13,0,2,335787 +neg,NEG-C003921,CCCC(=O)N1CCC(C(=O)Nc2ccc(OCC)cc2)CC1,train,8,0,1,477124 +neg,NEG-C003922,CCCC(=O)N1CCCC(C(=O)Nc2cccc3c(=O)[nH]ccc23)C1,train,8,0,1,261961 +neg,NEG-C003923,CCCC(=O)N1CCCC1C(=O)NC1COc2ccccc2C1,train,5,0,1,230756 +neg,NEG-C003924,CCCC(=O)N1CCCC1C(=O)NCc1nnc2n1CCCCC2,train,3,0,1,471667 +neg,NEG-C003926,CCCC(=O)NC(=S)Nc1ccc(C2(C#N)CCCC2)cc1,train,5,0,1,184081 +neg,NEG-C003927,CCCC(=O)NC(=S)Nc1ccc(CN2CCOCC2)cc1,train,5,0,1,150496 +neg,NEG-C003928,CCCC(=O)NC(=S)Nc1ccc2nn(-c3ccccc3)nc2c1,train,5,0,1,169255 +neg,NEG-C003930,CCCC(=O)NCC(=O)Nc1c(C)nc(N2CCN(C)CC2)nc1C,train,8,0,1,526933 +neg,NEG-C003931,CCCC(=O)NCC(=O)Nc1cnc(N2CCOCC2)nc1,train,13,0,1,77270 +neg,NEG-C003933,CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCCCCCNCCCCN,train,5,0,1,373086 +neg,NEG-C003934,CCCC(=O)Nc1cc(-c2nc3ccc(C)cc3[nH]2)ccc1C,train,8,0,1,255617 +neg,NEG-C003935,CCCC(=O)Nc1ccc(C(=O)NN=Cc2cccnc2)cc1,train,8,0,1,172134 +neg,NEG-C003936,CCCC(=O)Nc1ccc(C(=O)NNC(=O)c2ccco2)cc1,train,8,0,1,131254 +neg,NEG-C003940,CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(C(C)=O)c1,train,13,0,1,236825 +neg,NEG-C003941,CCCC(=O)Nc1ccc(S(=O)(=O)NCc2ccco2)cc1,train,8,0,1,99626 +neg,NEG-C003942,CCCC(=O)Nc1ccc2c(c1)C(=O)CC(c1ccc(OC)cc1)O2,train,5,0,1,285839 +neg,NEG-C003943,CCCC(=O)Nc1ccc2c(c1)C(=O)Nc1cc(Cl)ccc1O2,train,5,0,1,161210 +neg,NEG-C003944,CCCC(=O)Nc1ccc2c(c1)CN(C(=O)c1ccco1)C(C(=O)N(C)C)C2,train,5,0,1,320123 +neg,NEG-C003945,CCCC(=O)Nc1cccc(NC(=O)c2ccccc2Br)c1,train,5,0,1,165936 +neg,NEG-C003946,CCCC(=O)Nc1nc(=O)c2ncn([C@@H]3O[C@@H]4COP(=O)(O)O[C@H]4[C@H]3OC(=O)CCC)c2[nH]1,train,8,0,1,232208 +neg,NEG-C003947,CCCC(=O)Nc1nc2ccc(NC(=O)c3ccccc3F)cc2s1,train,4,0,1,527774 +neg,NEG-C003948,CCCC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]2[C@H]1OC(=O)CCC,train,29,0,1,232150 +neg,NEG-C003949,CCCC(=O)OCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc(Cl)c1Cl,train,13,0,1,314987 +neg,NEG-C003950,CCCC(=O)OC[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C)cc21)OC(=O)CCC,train,24,0,2,554826 +neg,NEG-C003953,CCCC(=O)c1c(O)c(Cc2c(O)c(Cc3c(O)c(C)c(OC)c(C(=O)CCC)c3O)c(O)c(C(=O)[C@@H](C)CC)c2O)c(O)c(C)c1OC,train,8,0,1,417292 +neg,NEG-C003954,CCCC(=O)c1c(OC)cc(O)c(CC)c1O,train,8,0,1,49641 +neg,NEG-C003955,CCCC(=O)c1c(OC)cc(O)c(CCO)c1O,train,8,0,1,49659 +neg,NEG-C003956,CCCC(C(=O)NCc1cc(=O)[nH]c(=O)[nH]1)c1ccc(Cl)cc1,train,8,0,1,462399 +neg,NEG-C003957,CCCC(C)CC(=O)NCc1ccc(-c2nn[nH]n2)cc1,train,8,0,1,108968 +neg,NEG-C003958,CCCC(C)c1cc(NS(=O)(=O)c2cc(C(=O)OC)oc2C)n[nH]1,train,5,0,1,460009 +neg,NEG-C003961,CCCC(CCC)C(=O)NCc1n[nH]c(=O)c2ccccc12,train,10,0,1,470304 +neg,NEG-C003962,CCCC(CCC)C(=O)NNc1cc(=O)c2c(=O)n(C)c(=O)n(C)c2[nH]1,train,5,0,1,195085 +neg,NEG-C003963,CCCC(CCC)C(=O)Nc1c(C#N)cnn1-c1nc(C)cc(C)n1,train,13,0,1,232303 +neg,NEG-C003969,CCCC(NC(=O)Cc1ccc(OCC)c(OCC)c1)C(=O)Nc1nc2ccccc2[nH]1,train,8,0,1,370367 +neg,NEG-C003971,CCCC1=CC2=C(CO1)C(=O)C(C)(O)C(OC(=O)c1c(C)cc(OC)cc1O)C2,train,5,0,1,341702 +neg,NEG-C003973,CCCC1CC2=C(C(OC)O1)C(O)C(O)C(O)C2O,train,5,0,1,53268 +neg,NEG-C003976,CCCCC(=O)N/N=C(\C)c1cccc(NC(=O)C2CC2)c1,train,8,0,1,470361 +neg,NEG-C003977,CCCCC(=O)NC(=O)NC(=O)c1c(C)nn(-c2ccccc2)c1N,train,5,0,1,525746 +neg,NEG-C003979,CCCCC(=O)NS(=O)(=O)c1ccccc1Br,train,8,0,1,15404 +neg,NEG-C003980,CCCCC(=O)Nc1ccc(-c2nc3ncccc3o2)c(Cl)c1,train,8,0,1,163385 +neg,NEG-C003983,CCCCC(=O)Nc1ccc(SCc2nnc(-c3ccc4c(c3)OCO4)o2)cc1,train,8,0,1,311356 +neg,NEG-C003984,CCCCC(=O)Nc1nc(-c2ccccc2)c(C(=O)OCC)s1,train,8,0,1,180208 +neg,NEG-C003985,CCCCC(=O)Nc1ncc(Cc2ccccc2Cl)s1,train,5,0,1,95189 +neg,NEG-C003986,CCCCC(=O)Nc1nnc(-c2ccc(C(F)(F)F)cc2)o1,train,8,0,1,60884 +neg,NEG-C003989,CCCCC(=O)Nc1nonc1-c1ccc(OCC)c(C)c1,train,8,0,1,145479 +neg,NEG-C003990,CCCCC(=O)OCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O,train,13,0,1,413817 +neg,NEG-C003992,CCCCC(C)C(OC(=O)CC(CC(=O)O)C(=O)O)C(CC(C)CCCCCCC(O)CC(O)C(C)NC(C)=O)OC(=O)CC(CC(=O)O)C(=O)O,train,8,0,1,499199 +neg,NEG-C003993,CCCCC(CC)C(=O)Nc1nnc(CC2CCCC2)s1,train,7,0,1,465269 +neg,NEG-C003994,CCCCC(CC)C(=O)Nc1nnc(Cc2ccc(OC)cc2)s1,train,4,0,1,233072 +neg,NEG-C003995,CCCCC(CC)CN1C(=O)C(O)=C(C(C)=O)C1c1cccs1,train,16,0,1,234195 +neg,NEG-C003996,CCCCC(CC)CNC(=O)CCn1c(=O)[nH]c2ccccc2c1=O,train,8,0,1,536435 +neg,NEG-C003997,CCCCC(CC)CNC(=O)c1nn(C)c(=O)[nH]1,train,4,0,1,33458 +neg,NEG-C003998,CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)O,train,8,0,1,485279 +neg,NEG-C004001,CCCCC(F)(F)[C@@]1(O)CC[C@H]2[C@@H](CC(=O)[C@@H]2CCCCCCC(=O)O)O1,train,8,0,1,301793 +neg,NEG-C004002,CCCCC(NC(=O)C(C)Oc1ccc2c(CCC)cc(=O)oc2c1C)C(=O)O,train,4,0,1,546313 +neg,NEG-C004003,CCCCC(NC(=O)CCc1c[nH]c2ccccc12)C(=O)O,train,5,0,1,186783 +neg,NEG-C004005,CCCCC(NC(=O)c1cc2ccccc2[nH]1)C(=O)O,train,5,0,1,458848 +neg,NEG-C004006,CCCCC(NS(=O)(=O)c1ccc(C(C)C)cc1)C(=O)O,train,5,0,1,113305 +neg,NEG-C004008,CCCCC(Nc1cc(C)nc2ncnn12)C(=O)O,train,8,0,1,30607 +neg,NEG-C004009,CCCCC(O)C(=O)O,train,4,0,1,500893 +neg,NEG-C004010,CCCCC/C=C/C/C=C/CCCCCCCc1cccc(O)c1C(=O)O,train,1,0,1,372496 +neg,NEG-C004011,CCCCC1(CCCC)CN(c2ccccc2)c2cc(SC)c(OCC(=O)N[C@@H](C(=O)N[C@@H](CC)C(=O)O)c3ccc(O)cc3)cc2S(=O)(=O)N1,train,16,0,1,417373 +neg,NEG-C004012,CCCCC1(COC(=O)CCC(=O)O)C(=O)N(c2ccccc2)N(c2ccccc2)C1=O,train,5,0,1,493932 +neg,NEG-C004014,CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2noc(C)c2C)c(COCC)c1,train,5,0,1,411029 +neg,NEG-C004015,CCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O,train,8,0,1,252173 +neg,NEG-C004017,CCCCC1CCC(C(=O)NNS(=O)(=O)c2ccc3ccccc3c2)CC1,train,5,0,1,324067 +neg,NEG-C004018,CCCCC1CCC(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1,train,6,0,1,326703 +neg,NEG-C004019,CCCCC1CCC(C(=O)Nc2nnc(S(=O)(=O)CCC)s2)CC1,train,5,0,1,154583 +neg,NEG-C004020,CCCCC1CCC(C(C)OC(=O)c2ccccc2C(=O)O)CC1,train,13,0,1,299710 +neg,NEG-C004022,CCCCCC(=O)Cc1cc(O)cc2c1C(=O)Oc1cc(O)c(C(=O)O)c(CCCCC)c1O2,train,5,0,1,387712 +neg,NEG-C004025,CCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)OC,train,8,0,1,151955 +neg,NEG-C004026,CCCCCC(=O)OC1C=C2COC(O)C2(O)C2(C)C(O)CCC(C)(C)C12,train,5,0,1,327308 +neg,NEG-C004027,CCCCCC(O)CC(=O)O[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OCC(O)CCCCCCCCCCCC(O)CC(=O)O)O[C@@H]2COC(C)=O)O[C@H](CO)[C@@H](O)[C@@H]1OC(C)=O,train,6,0,1,419865 +neg,NEG-C004028,CCCCCC(O)CC(O)CC(=O)OC(CCCCC)CC(O)CC(=O)OC(CC(=O)O)CC(O)CCCCC,train,5,0,1,408068 +neg,NEG-C004029,CCCCCC(O)CCC(=O)NNC1=CC(=O)CC(C)(C)C1,train,15,0,1,197673 +neg,NEG-C004030,CCCCCC(O)CCCC(=O)O,train,4,0,1,6115 +neg,NEG-C004032,CCCCCC/C=C\CCCCCCCCCc1cccc(O)c1C(=O)O,train,8,0,1,372681 +neg,NEG-C004035,CCCCCC=CCCCC(C(=O)O)C(O)CC(=O)O,train,5,0,1,115003 +neg,NEG-C004036,CCCCCCC(=O)CCCCCC/C=C/C[C@@H](O)[C@H](O)[C@@](N)(CO)C(=O)O,train,5,0,1,327763 +neg,NEG-C004039,CCCCCCC(O)CCCCCC/C=C/[C@H](O)[C@@H](O)[C@H](O)[C@H](NC(C)=O)C(=O)O,train,5,0,1,347352 +neg,NEG-C004041,CCCCCCC1=C(C)C(=O)N(C(C(=O)O)C(C)O)C1=O,train,5,0,1,113347 +neg,NEG-C004046,CCCCCCCC(=O)c1c(O)cc(O)cc1CC(=O)OCC,train,5,0,1,235670 +neg,NEG-C004047,CCCCCCCC(O)CC(=O)O,train,5,0,1,6120 +neg,NEG-C004049,CCCCCCCC/C=C1\C=C(C(F)(F)F)c2cc(O)c(O)cc21,train,10,0,1,261473 +neg,NEG-C004051,CCCCCCCC/C=C\CCCCCCCC(=O)NCC(=O)O,train,4,0,1,485269 +neg,NEG-C004052,CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OCCN,train,5,0,1,361431 +neg,NEG-C004053,CCCCCCCCC(C(=O)O)C(O)CC(=O)O,train,5,0,1,53762 +neg,NEG-C004054,CCCCCCCCC(O)C(=O)O,train,5,0,1,6125 +neg,NEG-C004055,CCCCCCCCCC(=O)CC(O)S(=O)(=O)O,train,5,0,1,34131 +neg,NEG-C004057,CCCCCCCCCC1=C(O)C(=O)C=C(O)C1=O,train,6,0,1,111848 +neg,NEG-C004059,CCCCCCCCCCC(C(=O)O)C1(C(=O)O)CCC(=O)O1,train,5,0,1,197376 +neg,NEG-C004060,CCCCCCCCCCC1C(=O)OC(C(=O)O)C1(O)C(=O)O,train,8,0,1,154472 +neg,NEG-C004061,CCCCCCCCCCCC(=O)c1c(O)cc(O)c(C2CC(c3ccc(O)cc3)Oc3cc(O)ccc32)c1O,train,8,0,1,413066 +neg,NEG-C004062,CCCCCCCCCCCC1=C(O)C(=O)C=C(O)C1=O,train,6,0,1,196263 +neg,NEG-C004063,CCCCCCCCCCCCCC(=S)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1,train,8,0,1,414540 +neg,NEG-C004064,CCCCCCCCCCCCCC/C=C/C(=O)N[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@@H](C[C@@H](O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O,train,5,0,1,419841 +neg,NEG-C004065,CCCCCCCCCCCCCC1=C(O)C(=O)C=C(O)C1=O,train,4,0,1,272457 +neg,NEG-C004066,CCCCCCCCCCCCCCCCC(C(=O)O)C(O)(CC(=O)O)C(=O)O,train,8,0,1,546615 +neg,NEG-C004067,CCCCCCCCCCCCCCCCCCCCCc1cc(O)cc(O)c1,train,3,0,1,397371 +neg,NEG-C004069,CCCCCCCCCCCCCCCc1cccc(O)c1C(=O)O,train,4,0,1,491379 +neg,NEG-C004071,CCCCCCCCCCCCCCCc1cccc(OCC)c1C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1,train,5,0,1,409724 +neg,NEG-C004072,CCCCCCCCCCCCCCOS(=O)(=O)O,train,5,0,1,80070 +neg,NEG-C004073,CCCCCCCCCCCCCc1cccc(O)c1C(=O)O,train,5,0,1,301995 +neg,NEG-C004074,CCCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O,train,5,0,1,373237 +neg,NEG-C004075,CCCCCCCCCCCCc1ccc(S(=O)(=O)Nc2nncs2)cc1,train,8,0,1,301576 +neg,NEG-C004078,CCCCCCCCCC[C@H](C(=O)O)[C@@](O)(CCC(=O)OC)C(=O)O,train,5,0,1,532227 +neg,NEG-C004079,CCCCCCCCCc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)cc(O)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,train,5,0,1,397070 +neg,NEG-C004080,CCCCCCCCCc1cc(=O)c2ccccc2[nH]1,train,6,0,1,476888 +neg,NEG-C004081,CCCCCCCCNc1cc(=O)[nH]c(=O)[nH]1,train,8,0,1,32974 +neg,NEG-C004082,CCCCCCCCOC(=O)[C@@H](O)CCC(=O)O,train,5,0,1,53752 +neg,NEG-C004083,CCCCCCCCOC(=O)[C@H](O)CCC(=O)O,train,5,0,1,53747 +neg,NEG-C004084,CCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1,train,8,0,1,111859 +neg,NEG-C004085,CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1,train,9,0,1,302261 +neg,NEG-C004088,CCCCCCCc1cc(=O)c2ccccc2[nH]1,train,6,0,1,147074 +neg,NEG-C004090,CCCCCCCc1ccc(CCc2cccc(O)c2C(=O)O)cc1,train,8,0,1,343769 +neg,NEG-C004092,CCCCCCOC(=O)/N=C(\N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)O)c4ccccn4)ccc3n2C)cc1,train,5,0,1,410750 +neg,NEG-C004094,CCCCCCOC(=O)c1cc(=O)c(O)c2c(O)c(O)c(OC)cc2c1,train,8,0,1,261045 +neg,NEG-C004095,CCCCCCOC(=O)c1cc(O)c(O)c(O)c1,train,5,0,1,49654 +neg,NEG-C004096,CCCCCCO[C@@H](C)c1cccc(-c2csc(NC(=O)c3cc(Cl)c(/C=C(\C)C(=O)O)c(Cl)c3)n2)c1OC,train,8,0,1,402738 +neg,NEG-C004097,CCCCCCS(=O)(=O)NC(=O)c1ccc(CSCc2ccc(-c3ccccc3)cc2)cc1,train,8,0,1,394379 +neg,NEG-C004098,CCCCCCSc1nnc2c(n1)OC(C)Nc1ccccc1-2,train,8,0,1,470077 +neg,NEG-C004101,CCCCCCc1ccc(/C(C)=N/NC(=O)c2n[nH]c3c2CCC3)cc1,train,8,0,1,324122 +neg,NEG-C004104,CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O,train,13,0,1,559342 +neg,NEG-C004105,CCCCCN(CCCCC)C(=O)C(CCC(=O)O)NC(=O)c1ccc(Cl)c(Cl)c1,train,8,0,1,346060 +neg,NEG-C004106,CCCCCN(CCCOC)C(=O)C(CCC(=O)O)NC(=O)c1ccc(Cl)c(Cl)c1,train,5,0,1,325691 +neg,NEG-C004109,CCCCCNC(=O)N1CCC(CN(Cc2ccc(Cl)cc2)Cc2ccc([N+](=O)[O-])s2)C1,train,8,0,1,493214 +neg,NEG-C004111,CCCCCOC(=O)c1ccc(NC(=O)C2C3CC4OC(=O)C2C4C3)cc1,train,8,0,1,321088 +neg,NEG-C004113,CCCCCOc1ccc(-c2cc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)C5[C@@H](O)[C@@H](C)CN5C(=O)C([C@H](O)CC(N)=O)NC(=O)C([C@H](O)[C@@H](O)c5ccc(O)c(OS(=O)(=O)O)c5)NC(=O)C5C[C@@H](O)CN5C(=O)C([C@@H](C)O)NC4=O)cc3)no2)cc1,train,12,0,1,557100 +neg,NEG-C004114,CCCCCOc1ccc(C(=O)Nc2cc(C)nn2C)cc1,train,8,0,1,470322 +neg,NEG-C004115,CCCCCOc1ccc(C2Nc3ccccc3C(=O)N2NC(=O)c2ccncc2)cc1,train,8,0,1,377381 +neg,NEG-C004116,CCCCCOc1ccc(CSc2n[nH]c(CC)n2)cc1,train,13,0,1,151159 +neg,NEG-C004117,CCCCC[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)N1CCC[C@H]1CO)C(C)C,train,8,0,1,273268 +neg,NEG-C004118,CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O,train,21,0,1,541068 +neg,NEG-C004121,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O,train,32,0,1,548213 +neg,NEG-C004122,CCCCC[C@H](OC)c1c(O)cc2c(c1O)C(=O)c1c(O)cc(O)cc1C2=O,train,3,0,1,542280 +neg,NEG-C004126,CCCCCc1cc(=O)c2ccccc2[nH]1,train,6,0,1,69894 +neg,NEG-C004128,CCCCCc1cc(OC)c(CC=C(C)C)c(O)c1C(=O)O,train,5,0,1,235655 +neg,NEG-C004130,CCCCCc1cc2cc(O)cc(Oc3c(O)cc(O)cc3CCCCC)c2c(=O)o1,train,7,0,1,550743 +neg,NEG-C004131,CCCCCc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1,train,5,0,1,316523 +neg,NEG-C004133,CCCCCn1c(=O)[nH]c2cc(C(=O)NCCCOC)ccc2c1=O,train,4,0,1,476810 +neg,NEG-C004134,CCCCN(C)S(=O)(=O)c1ccc(NC(=O)CC(F)(F)F)cc1,train,8,0,1,454887 +neg,NEG-C004136,CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1,train,13,0,1,403984 +neg,NEG-C004138,CCCCN(CCCNc1nc(C(=O)OCC)nc2ccccc12)c1ccccc1,train,8,0,1,370245 +neg,NEG-C004139,CCCCN(Cc1ccc(C(=O)NO)cc1)C(=O)Nc1ccccc1,train,5,0,1,262050 +neg,NEG-C004140,CCCCN(Cc1ccccc1)C(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1,train,8,0,1,493919 +neg,NEG-C004141,CCCCN(NC(C)=O)c1nc(Cl)nc(NC(C)C)n1,train,10,0,1,32906 +neg,NEG-C004143,CCCCN1C(=O)C(=C/C=C/C2C(=O)N(CCCC)C(=O)N(CCCC)C2=O)C(=O)N(CCCC)C1=O,train,6,0,1,396484 +neg,NEG-C004144,CCCCN1C(=O)CC(Sc2ncccc2C(=O)O)C1=O,train,9,0,2,66747 +neg,NEG-C004147,CCCCN1C(SCC(=O)NCc2cccc(OC)c2OC)=NS(=O)(=O)c2ccccc21,train,8,0,1,342289 +neg,NEG-C004148,CCCCN1CCC(N(Cc2ccccc2)C(=O)Nc2ccc(Cl)c(Cl)c2)CC1,train,8,0,1,547874 +neg,NEG-C004150,CCCCN=C1SC(CC(=O)Nc2cccc(C)c2)C(=O)N1CCCC,train,5,0,1,300168 +neg,NEG-C004151,CCCCNC(=O)C1CCN(c2nc(NC(C)=O)c(C(=O)N3CCCC3)s2)CC1,train,8,0,1,301700 +neg,NEG-C004154,CCCCNC(=O)Cc1noc(Cc2ccc(F)cc2Cl)n1,train,1,0,1,95013 +neg,NEG-C004155,CCCCNC(=O)NC(=O)CN1CCCC(O)(C(N)=O)C1,train,5,0,1,452963 +neg,NEG-C004156,CCCCNC(=O)NNC(=O)c1sc2cc(F)ccc2c1Cl,train,8,0,1,62883 +neg,NEG-C004158,CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1,train,10,0,1,31385 +neg,NEG-C004160,CCCCNC(=O)c1c(C)c2c(=O)n(CC(=O)Nc3ccc(Br)cc3)ncn2c1C,train,5,0,1,316745 +neg,NEG-C004161,CCCCNC(=O)c1cccc(NC(=O)NC2CCCCC2)c1,train,2,0,1,235869 +neg,NEG-C004164,CCCCNC(=S)Nc1sc2c(c1C(=O)OC)CCC2,train,8,0,1,511044 +neg,NEG-C004165,CCCCNCC(=O)Nc1sc2c(c1C(=O)O)CCCC2,train,5,0,1,110376 +neg,NEG-C004166,CCCCNS(=O)(=O)c1ccc(Br)c(OCC)c1,train,3,0,1,506212 +neg,NEG-C004167,CCCCNc1cc(C#N)ccc1S(=O)(=O)NCCc1cn[nH]c1,train,5,0,1,520204 +neg,NEG-C004169,CCCCNc1cc(C)nc2nc(-c3ccc(C(C)(C)C)cc3)nn12,train,1,0,1,298065 +neg,NEG-C004172,CCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccccc3)C2)C1c1ccco1,train,8,0,1,378548 +neg,NEG-C004173,CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2ccnc2)cc1,train,5,0,1,358898 +neg,NEG-C004176,CCCCOC(=O)c1ccc(NC(=O)C(Cc2ccccc2)N2C(=O)c3ccccc3C2=O)cc1,train,5,0,1,398050 +neg,NEG-C004178,CCCCOC(=O)c1ccc(NC(=O)c2cc3c(=O)n(C)c(=O)n(C)c3n2CCC)cc1,train,8,0,1,357973 +neg,NEG-C004179,CCCCOC(=O)c1ccc(NC(=S)NC(=O)c2c(I)cnn2C)cc1,train,8,0,1,175117 +neg,NEG-C004180,CCCCOC(=O)c1ccc(O)cc1,train,4,0,1,448160 +neg,NEG-C004181,CCCCOC(=O)c1ccccc1C(=O)O,train,5,0,1,27200 +neg,NEG-C004182,CCCCOC1CC(NC(=O)N2CCOC(C(=O)O)C2)C1(C)C,train,8,0,1,154945 +neg,NEG-C004183,CCCCOCCCN1CC(=O)C(c2nc3ccccc3s2)=C1N,train,16,0,1,227801 +neg,NEG-C004185,CCCCOc1ccc(-c2cc3ccc(O)cc3oc2=O)cc1,train,8,0,1,247732 +neg,NEG-C004186,CCCCOc1ccc(/C=N/NC(=O)c2cccnc2)cc1OCC,train,8,0,1,262152 +neg,NEG-C004189,CCCCOc1ccc(C(=O)NC2CCS(=O)(=O)C2)cc1,train,8,0,1,109627 +neg,NEG-C004190,CCCCOc1ccc(C(=O)NCCNc2cc(-n3ccnc3C)ncn2)cc1,train,8,0,1,322295 +neg,NEG-C004191,CCCCOc1ccc(C(=O)NCCn2ccn3nccc23)cc1,train,5,0,1,225438 +neg,NEG-C004195,CCCCOc1ccc(C(C)NC(=O)c2cc(=O)[nH]n2C)cc1OC,train,5,0,1,476763 +neg,NEG-C004196,CCCCOc1ccc(CNC(=O)C2CCN(C(=O)c3cc4ccsc4[nH]3)CC2)cc1,train,8,0,1,369383 +neg,NEG-C004197,CCCCOc1ccc(CNC(=O)CCc2ccc3nc(CC)[nH]c3c2)cc1,train,6,0,1,358657 +neg,NEG-C004199,CCCCOc1ccc(NC(=O)N2CCC(c3nnc(C(F)(F)F)o3)CC2)cc1,train,8,0,1,261452 +neg,NEG-C004200,CCCCOc1ccc(NC(=O)N2CCC(n3ccnn3)CC2)cc1,train,8,0,1,233836 +neg,NEG-C004201,CCCCOc1ccc(NC(=O)NCC(O)c2cccs2)cc1,train,5,0,1,186953 +neg,NEG-C004203,CCCCOc1ccc(NC(=O)NCCC(O)c2ccoc2)cc1,train,5,0,1,231285 +neg,NEG-C004204,CCCCOc1ccc(NC(=O)NCc2cnn3c2CCCC3)cc1,train,3,0,1,269121 +neg,NEG-C004205,CCCCOc1ccc(NC(=O)Nc2cnn(C3CCOC3)c2)cc1,train,10,0,2,231725 +neg,NEG-C004208,CCCCOc1ccc2cc(S(=O)(=O)NCC(C)C)ccc2c1,train,4,0,1,234211 +neg,NEG-C004209,CCCCOc1cccc(/C=N/NC(=O)c2csc(C)c2C)c1,train,5,0,1,475180 +neg,NEG-C004211,CCCCOc1cccc(OCC(=O)Nc2nc3ccccc3[nH]2)c1,train,8,0,1,256392 +neg,NEG-C004212,CCCCOc1ccccc1C(=O)Nc1nonc1-c1ccc(OC)c(OC)c1,train,5,0,1,315980 +neg,NEG-C004213,CCCCOc1ccccc1C1C(C(=O)OCc2ccccc2)=C(N)Oc2cc(C)oc(=O)c21,train,5,0,1,392115 +neg,NEG-C004218,CCCCS(=O)(=O)N1CCC2(CC1)NC(=O)N(CCOc1ccccc1)C2=O,train,5,0,1,270342 +neg,NEG-C004221,CCCCS(=O)(=O)NCC1CCN(C(=O)c2ccoc2)CC1,train,8,0,1,113642 +neg,NEG-C004222,CCCCS(=O)(=O)NCCNc1cc(NCC)nc(C)n1,train,17,0,2,53842 +neg,NEG-C004223,CCCCS(=O)(=O)NCCn1nc(-c2ccccn2)cc1C1CC1,train,5,0,1,526433 +neg,NEG-C004224,CCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O,train,16,0,1,347113 +neg,NEG-C004225,CCCCS(=O)(=O)Nc1ccc2c(c1)c1c(n2S(=O)(=O)CCCC)CCCC1=O,train,8,0,1,299095 +neg,NEG-C004227,CCCCSc1nc(=O)c2nc3ccccc3c(=O)n2[nH]1,train,16,0,1,61849 +neg,NEG-C004228,CCCCSc1nc2sc(C(=O)OCC)c(C)c2c(=O)[nH]1,train,5,0,1,510608 +neg,NEG-C004230,CCCC[C@@H](C)[C@@H](OC(=O)C[C@H](CC(=O)O)C(=O)O)[C@H](C[C@@H](C)C[C@H](O)CCCC[C@@H](O)C[C@H](O)[C@H](C)NC(C)=O)OC(=O)C[C@H](CC(=O)O)C(=O)O,train,5,0,1,416885 +neg,NEG-C004231,CCCC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O,train,8,0,1,302324 +neg,NEG-C004232,CCCC[C@@H](O)[C@@H]1OC(=O)C(C)=C1C(=O)O,train,5,0,1,504654 +neg,NEG-C004233,CCCC[C@H](C)C[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCC/C=C/C(=O)O,train,16,0,1,347197 +neg,NEG-C004234,CCCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NC1CC1,train,13,0,1,555569 +neg,NEG-C004235,CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O,train,12,0,1,424982 +neg,NEG-C004236,CCCC[C@]1(CC)CS(=O)(=O)c2cc(CNC(CC(=O)O)CC(=O)O)c(OC)cc2[C@@H](c2ccccc2)N1,train,8,0,1,400720 +neg,NEG-C004237,CCCCc1c(CC=C(C)C)[nH]c(O)c(C)c1=O,train,5,0,1,113165 +neg,NEG-C004239,CCCCc1c(O)cc(-c2ccccc2)n(Cc2ccccc2)c1=O,train,6,0,1,336908 +neg,NEG-C004240,CCCCc1c(O)cc(-c2ccncc2)n(-c2ccccc2)c1=O,train,8,0,1,282250 +neg,NEG-C004241,CCCCc1c(O)nc2sc3cc(OC)ccc3n2c1=O,train,5,0,1,93463 +neg,NEG-C004242,CCCCc1cc(=O)oc2c(C)c(OC(C)C(=O)N[C@@H](CC(C)C)C(=O)O)ccc12,train,4,0,1,359904 +neg,NEG-C004244,CCCCc1cc(=O)oc2c(C)c(OC(C)C(=O)N[C@@H](CCSC)C(=O)O)ccc12,train,4,0,1,344887 +neg,NEG-C004245,CCCCc1cc(=O)oc2c(C)c(OC(C)C(=O)N[C@H](C(=O)O)c3ccccc3)ccc12,train,5,0,1,378589 +neg,NEG-C004246,CCCCc1cc(=O)oc2c(C)c(OCC(=O)N[C@@H](CCC(=O)O)C(=O)O)ccc12,train,8,0,1,321183 +neg,NEG-C004247,CCCCc1cc(=O)oc2c(C)c(OCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)ccc12,train,8,0,1,378581 +neg,NEG-C004248,CCCCc1cc(=O)oc2cc(OCC(=O)NC(Cc3c[nH]c4ccc(O)cc34)C(=O)O)ccc12,train,4,0,1,385306 +neg,NEG-C004249,CCCCc1cc(=O)oc2cc(OCC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)ccc12,train,5,0,1,385240 +neg,NEG-C004250,CCCCc1cc(=O)oc2cc(OCC(=O)Nc3nccs3)c(Cl)cc12,train,4,0,1,205733 +neg,NEG-C004251,CCCCc1ccc(NC(=O)CN2C(=O)CSC(C)C2=O)cc1,train,8,0,1,186979 +neg,NEG-C004252,CCCCc1ccc(NC(=O)CSc2n[nH]c(=O)[nH]c2=O)cc1,train,8,0,1,100938 +neg,NEG-C004253,CCCCc1ccc(NC(=O)Cc2nn(C)c(=O)c3ccccc23)cc1,train,5,0,1,487445 +neg,NEG-C004254,CCCCc1ccc(NC(=O)Cn2cnc3c(cnn3-c3cccc(Cl)c3)c2=O)cc1,train,2,0,1,350507 +neg,NEG-C004255,CCCCc1ccc(NC(=O)c2cc(=O)c(OCC)co2)cc1,train,13,0,1,222868 +neg,NEG-C004256,CCCCc1ccc(NC(=O)c2ccc3nccnc3c2)cc1,train,2,0,1,479127 +neg,NEG-C004257,CCCCc1ccc(NC(=S)NC2CC(C)(C)NC(C)(C)C2)cc1,train,4,0,1,302105 +neg,NEG-C004258,CCCCc1ccc(NC(=S)NCCCN2CCOCC2)cc1,train,8,0,1,532145 +neg,NEG-C004259,CCCCc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1,train,5,0,1,134319 +neg,NEG-C004260,CCCCc1ccc(NS(=O)(=O)c2cccc3ccccc23)cc1,train,4,0,1,285627 +neg,NEG-C004262,CCCCc1ccc(OCC(=O)N/N=C/c2ccco2)cc1,train,5,0,1,179835 +neg,NEG-C004263,CCCCc1ccc2nc(NC(=O)c3cccs3)sc2c1,train,5,0,1,127782 +neg,NEG-C004265,CCCCc1nc(Cl)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,train,6,0,1,332495 +neg,NEG-C004268,CCCCc1nc2cc(-c3cccnc3)c(C)nc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,train,5,0,1,405555 +neg,NEG-C004269,CCCCc1nc2ccc(NC(=O)NC3CCCCC3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1,train,5,0,1,410684 +neg,NEG-C004270,CCCCc1ncc(/C=C(\Cc2cccs2)C(=O)O)n1Cc1ccc(C(=O)O)cc1,train,21,0,1,353494 +neg,NEG-C004271,CCCCc1nnc(NC(=O)N2CC(CO)c3ccccc32)s1,train,8,0,1,143342 +neg,NEG-C004273,CCCCn1c(=O)[nH]c2c(C(=O)N3CCC(C(=O)OCC)CC3)snc2c1=O,train,7,0,1,232008 +neg,NEG-C004275,CCCCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SC,train,7,0,1,149255 +neg,NEG-C004276,CCCCn1c(SCC(=O)O)nc2cc(-c3ccc(F)cc3)sc2c1=O,train,5,0,1,206388 +neg,NEG-C004278,CCCCn1nccc1NC(=O)Cn1ccc(C(F)(F)F)n1,train,8,0,1,45138 +neg,NEG-C004279,CCCCn1nnc(NC(=O)COc2ccc(Cl)cc2C)n1,train,4,0,1,70970 +neg,NEG-C004280,CCCCn1nnc(NC(=S)NC(=O)c2cccs2)n1,train,5,0,1,504594 +neg,NEG-C004281,CCCCn1nnnc1NCc1cc(Cl)c(OC)c(OC)c1,train,5,0,1,455095 +neg,NEG-C004282,CCCCn1nnnc1NCc1ccc(-c2ccc(F)cc2)o1,train,2,0,1,462548 +neg,NEG-C004284,CCCN(C(=O)c1c(O)cccc1F)C1CC(=O)N(C)C1=O,train,5,0,1,95729 +neg,NEG-C004286,CCCN(CC(=O)O)C(=O)C1CCN(S(C)(=O)=O)CC1,train,8,0,1,33440 +neg,NEG-C004287,CCCN(CC(=O)O)C(=O)C1COc2ccccc2O1,train,5,0,1,70513 +neg,NEG-C004288,CCCN(CC(=O)O)C(=O)c1ccc(-n2cnnn2)cc1,train,5,0,1,43839 +neg,NEG-C004290,CCCN(CC(=O)O)C(=O)c1cccnc1OC,train,5,0,1,29480 +neg,NEG-C004292,CCCN(CC(=O)O)C(=O)c1ncsc1C(C)C,train,5,0,1,31320 +neg,NEG-C004294,CCCN(CC(=O)O)S(=O)(=O)c1csc2ccccc12,train,5,0,1,451763 +neg,NEG-C004296,CCCN(CC)C(=O)c1cnc2c(ccc3c(=O)c([N+](=O)[O-])c[nH]c32)c1,train,4,0,1,211711 +neg,NEG-C004297,CCCN(CCC)C(=O)C(CCC(=O)O)NC(=O)c1ccccc1,train,32,0,1,234884 +neg,NEG-C004298,CCCN(CCC)C(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)NC(=O)CO3)CC1,train,5,0,1,300267 +neg,NEG-C004299,CCCN(CCC)C(=O)c1ccc(NC(=O)NC2CCCCC2)cc1,train,5,0,1,301534 +neg,NEG-C004301,CCCN(CCC)C(=O)c1ccc(NC(=O)c2scnc2COC)cc1,train,5,0,1,535853 +neg,NEG-C004306,CCCN(Cc1ccc(C#N)cc1)S(=O)(=O)Cc1ccno1,train,5,0,1,96657 +neg,NEG-C004307,CCCN(Cc1ccc(C)cc1)C(=O)C1CCC(C(=O)O)O1,train,3,0,1,191897 +neg,NEG-C004308,CCCN1C(=O)C(C)(C)COc2ccc(NC(=O)c3ccc(Cl)cc3)cc21,train,5,0,1,315051 +neg,NEG-C004310,CCCN1C(=O)C(O)(c2c[nH]c3ccccc23)c2cc(Cl)ccc21,train,9,0,2,242705 +neg,NEG-C004311,CCCN1C(=O)CCc2cc(NC(=O)c3cccs3)ccc21,train,5,0,1,523673 +neg,NEG-C004314,CCCN1C(=O)c2cc(S(=O)(=O)NCCc3cccs3)ccc2Oc2cccnc21,train,13,0,2,311403 +neg,NEG-C004315,CCCN1C(=O)c2cc(S(=O)(=O)Nc3ccccc3OC)ccc2Oc2cccnc21,train,5,0,1,332981 +neg,NEG-C004316,CCCN1C(=O)c2ccccc2NC1c1ccc(Br)cc1,train,3,0,1,165908 +neg,NEG-C004317,CCCN1CCC(CNc2nccc3[nH]cnc23)C1,train,4,0,1,455400 +neg,NEG-C004318,CCCN1CCC(N2CCC[C@H]2c2nc(-c3ccccc3)n[nH]2)CC1,train,1,0,1,300309 +neg,NEG-C004319,CCCN1CCN(S(=O)(=O)c2cc(-c3[nH]ncc3C(=O)N3CCCC3)oc2C)CC1,train,4,0,1,300537 +neg,NEG-C004320,CCCN1CCN(c2cc(C(=O)O)c3cc(NS(=O)(=O)c4cc(F)ccc4F)ccc3n2)CC1,train,8,0,1,492204 +neg,NEG-C004324,CCCN=C(NS(=O)(=O)c1cccs1)c1ccccc1,train,8,0,1,66441 +neg,NEG-C004326,CCCNC(=O)C1CCCN(C(=O)Cc2ccc3cn[nH]c3c2)C1,train,8,0,1,476323 +neg,NEG-C004329,CCCNC(=O)CSc1cc(NCc2ccc(Cl)cc2)ncn1,train,8,0,1,137078 +neg,NEG-C004330,CCCNC(=O)CSc1nc(-c2ccco2)cc(C(F)(F)F)c1C#N,train,1,0,1,120504 +neg,NEG-C004331,CCCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1,train,13,0,1,3096 +neg,NEG-C004332,CCCNC(=O)NS(=O)(=O)c1cnccc1Sc1ccc(Cl)c(Cl)c1,train,8,0,1,456749 +neg,NEG-C004335,CCCNC(=O)[C@H]1O[C@@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)CC,train,5,0,1,477353 +neg,NEG-C004336,CCCNC(=O)c1c(N)n(CC(C)C)c2nc3ccccc3nc12,train,8,0,1,229028 +neg,NEG-C004337,CCCNC(=O)c1cccc(NC(=O)N2CCOCC(C)C2)c1,train,5,0,1,194415 +neg,NEG-C004338,CCCNC(=O)c1cn2ncnc(Nc3cc(C(=O)NC4CC4)ccc3C)c2c1C,train,8,0,1,341316 +neg,NEG-C004339,CCCNS(=O)(=O)Nc1ncnc(Cl)c1-c1ccc(Br)cc1,train,8,0,1,507295 +neg,NEG-C004340,CCCNS(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1,train,13,0,1,533828 +neg,NEG-C004341,CCCNS(=O)(=O)c1cc2c(cc1C)CCN2C(=O)CC,train,4,0,1,110411 +neg,NEG-C004342,CCCNS(=O)(=O)c1ccc(CCC(=O)N2CCOCC2)cc1,train,5,0,1,464542 +neg,NEG-C004344,CCCNc1c(F)cc(C(=O)Nc2nccs2)cc1F,train,7,0,1,39706 +neg,NEG-C004347,CCCOC(=O)c1cc(O)c(O)c(O)c1,train,16,0,1,3032 +neg,NEG-C004349,CCCOC(=O)c1ccc(NC(=O)c2csc3ccccc23)cc1,train,8,0,1,244293 +neg,NEG-C004350,CCCOC(=O)c1ccc(O)cc1,train,5,0,1,502786 +neg,NEG-C004351,CCCOCC(=O)N1CCC(n2c(=O)[nH]c3cccnc32)CC1,train,5,0,1,149340 +neg,NEG-C004353,CCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O,train,5,0,1,79937 +neg,NEG-C004354,CCCOc1c(Br)cc(C(=O)O)cc1OC,train,5,0,1,13951 +neg,NEG-C004355,CCCOc1cc(OCCCCN(C)C)cc(Oc2cc3c(cc2NS(=O)(=O)c2ccc(OC)c(OC)c2)n(C)c(=O)n3C)c1,train,5,0,1,498639 +neg,NEG-C004356,CCCOc1cc(S(=O)(=O)NCCCn2ccnc2)ccc1Cl,train,8,0,1,105224 +neg,NEG-C004357,CCCOc1cc(S(=O)(=O)NCc2ccncc2)ccc1Br,train,5,0,1,94876 +neg,NEG-C004358,CCCOc1ccc(/C=N/n2c(=S)[nH]nc(C)c2=O)cc1OC,train,5,0,1,100886 +neg,NEG-C004360,CCCOc1ccc(C(=O)NC(=S)Nc2nnn(CC)n2)cc1,train,5,0,1,72671 +neg,NEG-C004362,CCCOc1ccc(C(=O)Nc2cccc(NS(C)(=O)=O)c2)cc1OCC,train,8,0,1,264498 +neg,NEG-C004363,CCCOc1ccc(C(O)=C2C(=O)C(=O)N(CCCn3ccnc3)C2c2ccc(C)o2)cc1,train,5,0,1,378259 +neg,NEG-C004364,CCCOc1ccc(CNC(=O)C2CC(=O)N(c3ccc(OC)cc3)C2)cc1,train,3,0,1,545815 +neg,NEG-C004365,CCCOc1ccc(CNC(=O)c2cccnc2)cc1OC,train,4,0,1,179888 +neg,NEG-C004366,CCCOc1ccc(CNC(=O)c2cnc(OC)nc2)cc1,train,3,0,1,138511 +neg,NEG-C004367,CCCOc1ccc(Cc2c(O)nc(SC)[nH]c2=O)cc1C,train,16,0,2,142523 +neg,NEG-C004370,CCCOc1ccc(S(=O)(=O)N2CCN(CCO)CC2)cc1-c1nc(=O)c2c([nH]1)c(CCC)cn2CC,train,13,0,1,389475 +neg,NEG-C004371,CCCOc1ccc(S(=O)(=O)NCCC2CCCN2C)cc1-c1nc2c(CCC)nn(C)c2c(=O)[nH]1,train,16,0,1,382343 +neg,NEG-C004372,CCCOc1ccc(S(=O)(=O)NCCN2CCN(c3ccc(F)cc3)CC2)cc1,train,4,0,1,323928 +neg,NEG-C004373,CCCOc1ccc(S(=O)(=O)Nc2ccc3c(c2)N(C(=O)COC)CCC3)cc1C,train,6,0,1,343183 +neg,NEG-C004374,CCCOc1ccc(S(=O)(=O)Nc2cccc(-c3cccnc3)n2)cc1,train,8,0,1,249488 +neg,NEG-C004376,CCCOc1cccc(C(=O)Nc2cc(NC(=O)c3ccco3)ccc2OC)c1,train,4,0,1,334296 +neg,NEG-C004377,CCCOc1cccc(C(=O)Nc2ccc(Cc3ccncc3)cc2)c1,train,5,0,1,334019 +neg,NEG-C004380,CCCOc1cn(-c2ccc(F)cc2)nc1C(=O)Nc1cccc(C(C)=O)c1,train,5,0,1,308218 +neg,NEG-C004382,CCCOc1nccnc1N1CCC(NC(=O)Cc2c(C)noc2C)C1,train,8,0,1,234047 +neg,NEG-C004383,CCCOc1nccnc1NC1CCN(C(=O)NCc2ccco2)CC1,train,8,0,1,234039 +neg,NEG-C004384,CCCS(=O)(=O)N1CCC(C(=O)Nc2ccccc2F)CC1,train,8,0,1,108038 +neg,NEG-C004386,CCCS(=O)(=O)N1CCCC1C(=O)O,train,8,0,1,436302 +neg,NEG-C004387,CCCS(=O)(=O)N1CCCc2cc(NC(=O)Cc3ccc(OCC)cc3)ccc21,train,1,0,1,343139 +neg,NEG-C004391,CCCS(=O)(=O)N1CCCc2cc(NS(=O)(=O)C3CCCCC3)ccc21,train,8,0,1,236867 +neg,NEG-C004393,CCCS(=O)(=O)N1CCCc2ccc(NC(=O)c3ccc4c(c3)OCO4)cc21,train,8,0,1,287298 +neg,NEG-C004395,CCCS(=O)(=O)N1CCN(c2nc3ccccc3[nH]2)CC1,train,8,0,1,75755 +neg,NEG-C004396,CCCS(=O)(=O)N1CCc2ccc(NC(=O)NCCOc3ccccc3)cc2C1,train,5,0,1,323181 +neg,NEG-C004397,CCCS(=O)(=O)NC(=O)c1cc(C2CC2)c(F)cc1F,train,16,0,2,43072 +neg,NEG-C004398,CCCS(=O)(=O)NC1CC(N(C)c2ncnc3[nH]ccc23)C1,train,10,0,1,77192 +neg,NEG-C004401,CCCS(=O)(=O)Nc1ccc(F)c(-n2cc(-c3cncnc3)c3nc(N(C)C4CCN(CC)CC4)ccc32)c1F,train,4,0,1,399546 +neg,NEG-C004402,CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F,train,16,0,1,546740 +neg,NEG-C004403,CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(Br)cc23)c1F,train,8,0,1,158365 +neg,NEG-C004405,CCCS(=O)(=O)Nc1cccc(-c2ccc(OCC)nn2)c1,train,16,0,2,459246 +neg,NEG-C004407,CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2ccccn2c1C(=O)N/N=C/c1cccc(F)c1,train,8,0,1,337279 +neg,NEG-C004408,CCCS(=O)(=O)c1ccccc1C(=O)Nc1nc2ccccc2[nH]1,train,4,0,1,167862 +neg,NEG-C004410,CCCS(=O)(=O)c1nc2ccc(NS(=O)(=O)Cc3cc(F)cc(F)c3)cc2s1,train,8,0,1,163798 +neg,NEG-C004411,CCCS(=O)(=O)c1nc2ccc(NS(=O)(=O)c3cc(C)c(C)cc3C)cc2s1,train,4,0,1,534855 +neg,NEG-C004412,CCCSCc1nnc2sc(-c3cc(C(C)C)[nH]n3)nn12,train,8,0,1,49612 +neg,NEG-C004413,CCCSCc1nnc2sc(-c3cc4ccccc4[nH]3)nn12,train,8,0,1,457075 +neg,NEG-C004414,CCCSc1n[nH]c(=O)nc1Nc1ccccc1OC(C)C,train,10,0,1,106358 +neg,NEG-C004416,CCCSc1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)NC1CCCCC1,train,5,0,1,546526 +neg,NEG-C004417,CCCSc1nc(NCCOCCO)c2sc3c(c2n1)COC(C)(C)C3,train,5,0,1,236147 +neg,NEG-C004418,CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C[C@H](OCCO)[C@@H](O)[C@H]3O)c2n1,train,13,0,1,357447 +neg,NEG-C004420,CCCSc1ncc(Br)c(C(=O)NC(CCSC)C(=O)Nc2cccc(C)c2)n1,train,8,0,1,540051 +neg,NEG-C004421,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)NCc2ccc(C)cc2)n1,train,6,0,1,322645 +neg,NEG-C004422,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2ccc(C)cc2)n1,train,8,0,1,484123 +neg,NEG-C004423,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2ccc(C)cc2C)n1,train,5,0,1,322640 +neg,NEG-C004424,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2ccc(CC)cc2)n1,train,8,0,1,322653 +neg,NEG-C004425,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2ccc(F)cc2)n1,train,8,0,1,258010 +neg,NEG-C004426,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2cccc(C)c2)n1,train,5,0,1,484152 +neg,NEG-C004427,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2cccc(OC)c2)n1,train,5,0,1,484195 +neg,NEG-C004428,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2ccccc2)n1,train,8,0,1,261305 +neg,NEG-C004429,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2ccccc2C)n1,train,5,0,1,484159 +neg,NEG-C004432,CCCSc1ncc(Cl)c(C(=O)NC(Cc2ccccc2)C(=O)Nc2ccccc2)n1,train,8,0,1,491969 +neg,NEG-C004433,CCCSc1nnc(CNC(=O)c2cccc(C(F)(F)F)c2)o1,train,7,0,1,60953 +neg,NEG-C004434,CCCSc1nnc(NC(=O)c2oc3c(C)c(C)ccc3c2C)s1,train,2,0,1,468625 +neg,NEG-C004435,CCC[C@@H](C(=O)O)N1C(=O)[C@@H]2C[C@@H]3CCCC[C@@H]3N2C(=O)[C@@H]1C,train,8,0,1,195628 +neg,NEG-C004436,CCC[C@@H](N(NC(=O)c1cccc(OC)c1CC)C(=O)c1cc(C)cc(C)c1)C(C)(C)C,train,8,0,1,497119 +neg,NEG-C004438,CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](OP(=O)(O)O)[C@@H](O)[C@H]2O)[C@H](C)Cl)N(C)C1,train,12,0,1,238297 +neg,NEG-C004439,CCC[C@@]1(CCc2ccccc2)CC(O)=C([C@H](CC)c2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cn3)c2)C(=O)O1,train,6,0,1,408801 +neg,NEG-C004440,CCC[C@H](C)Oc1nc(N)c2[nH]c(=O)n(CCCCCN3CCCCC3)c2n1,train,5,0,1,485221 +neg,NEG-C004442,CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1,train,8,0,1,555507 +neg,NEG-C004443,CCC[C@H](N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21)C(=O)OCC,train,13,0,1,272870 +neg,NEG-C004444,CCC[C@H](Nc1nc(-c2ccc(NC(=O)NCC)c(OC)c2)ncc1C)c1cccnc1,train,6,0,1,370416 +neg,NEG-C004446,CCC[S+]([O-])c1ccc2nc(NC(=O)OC)[nH]c2c1,train,10,0,1,27778 +neg,NEG-C004447,CCCc1[nH]n(-c2nc3ccccc3s2)c(=O)c1C=NCCc1ccccc1,train,6,0,1,489813 +neg,NEG-C004448,CCCc1[nH]nc(C(=O)N2CC(CN)CC2C)c1[N+](=O)[O-],train,5,0,1,52317 +neg,NEG-C004449,CCCc1c(C(=O)O)cc2c(c1O)C(=O)c1c(O)cccc1C2=O,train,8,0,1,471937 +neg,NEG-C004450,CCCc1c(NC(=O)N2CCC(O)CC2)cnn1-c1cccc(F)c1,train,8,0,1,227138 +neg,NEG-C004451,CCCc1c(NC(=O)N[C@@H](CCC)C(N)=O)cnn1-c1cc(C)ccn1,train,7,0,1,235505 +neg,NEG-C004452,CCCc1c(OCCCOc2cc(O)c(-c3ccc(F)cc3)cc2CC)cccc1Oc1ccccc1C(=O)O,train,8,0,1,412415 +neg,NEG-C004453,CCCc1c(OCCCOc2ccc(OCC(=O)O)cc2)ccc(C(C)=O)c1O,train,8,0,1,341685 +neg,NEG-C004454,CCCc1c2oc(C(=O)O)cc(=O)c2cc2c(=O)cc(C(=O)O)n(CC)c12,train,13,0,1,244537 +neg,NEG-C004455,CCCc1cc(-c2nc(-c3ccc(NS(C)(=O)=O)cc3)cs2)ccn1,train,5,0,1,213513 +neg,NEG-C004456,CCCc1cc(-c2nc(CC(=O)N[C@H](C(=O)O)C(C)C)cs2)ccn1,train,5,0,1,228609 +neg,NEG-C004459,CCCc1cc(=O)nc(-n2nc(C)cc2NC(=O)CCc2ccc(OC)cc2)[nH]1,train,5,0,1,320650 +neg,NEG-C004461,CCCc1cc(=O)nc(S)[nH]1,train,4,0,1,431222 +neg,NEG-C004462,CCCc1cc(=O)nc(SCC(=O)Nc2ccc(OCC)cc2)[nH]1,train,8,0,1,183741 +neg,NEG-C004463,CCCc1cc(=O)nc(SCC(=O)Nc2sc3c(c2C#N)CCC3)[nH]1,train,8,0,1,172424 +neg,NEG-C004464,CCCc1cc(=O)nc(SCCOc2ccc(Cl)cc2)[nH]1,train,5,0,1,95107 +neg,NEG-C004465,CCCc1cc(=O)nc(SCc2nc3ccccc3[nH]2)[nH]1,train,5,0,1,457829 +neg,NEG-C004466,CCCc1cc(=O)nc(SCc2nc3ccccc3n2C)[nH]1,train,16,0,1,518002 +neg,NEG-C004467,CCCc1cc(=O)nc2[nH]nc(SCc3cccc(C(F)(F)F)c3)n12,train,8,0,1,123269 +neg,NEG-C004468,CCCc1cc(=O)nc2[nH]nc(SCc3ccccc3F)n12,train,5,0,1,90197 +neg,NEG-C004470,CCCc1cc(=O)oc2c(C)c(OC(C)C(=O)N[C@H](C(=O)O)[C@H](C)CC)ccc12,train,3,0,1,546319 +neg,NEG-C004471,CCCc1cc(=O)oc2c(C)c(OCC(=O)N[C@@H](CC(=O)O)C(=O)O)ccc12,train,8,0,1,534629 +neg,NEG-C004472,CCCc1cc(=O)oc2c(C)c(OCC(=O)N[C@@H](CCC(=O)O)C(=O)O)ccc12,train,5,0,1,291481 +neg,NEG-C004473,CCCc1cc(=O)oc2c(C)c(OCC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)ccc12,train,8,0,1,385232 +neg,NEG-C004474,CCCc1cc(=O)oc2c(C)c(OCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)ccc12,train,8,0,1,549057 +neg,NEG-C004476,CCCc1cc(=O)oc2cc(OC(C)C(=O)NCCCn3ccnc3)ccc12,train,5,0,1,320154 +neg,NEG-C004477,CCCc1cc(=O)oc2cc(OC(C)C(=O)N[C@@H](CC(C)C)C(=O)O)ccc12,train,5,0,1,323792 +neg,NEG-C004478,CCCc1cc(=O)oc2cc(OC(C)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)ccc12,train,8,0,1,385260 +neg,NEG-C004482,CCCc1cc(C(=O)N/N=C/c2ccc(C)o2)c2ccccc2n1,train,5,0,1,249194 +neg,NEG-C004483,CCCc1cc(C(=O)N2CCC(n3cc(C(=O)O)cn3)CC2)n[nH]1,train,8,0,1,146718 +neg,NEG-C004485,CCCc1cc(C(=O)NC[C@@H](O)c2cccc(Br)c2)n[nH]1,train,8,0,1,98050 +neg,NEG-C004486,CCCc1cc(C(=O)N[C@H](Cc2ccc(-c3cccc(OC(F)(F)F)c3)nc2)C(=O)N[C@@H]2CCNC2)sc1C,train,5,0,1,398960 +neg,NEG-C004487,CCCc1cc(C(=O)Nc2ccc(CS(=O)(=O)N3CCOCC3)cc2)n(C)n1,train,5,0,1,480825 +neg,NEG-C004488,CCCc1cc(C(=O)OC)c(NC(=O)C2CCCCC2C(=O)O)s1,train,5,0,1,192042 +neg,NEG-C004489,CCCc1cc(C(N)=S)ccn1,train,9,0,1,441446 +neg,NEG-C004490,CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccc(N3CCN(C(C)C)CC3)nc2)cc2c1cnn2C(C)C,train,8,0,1,413208 +neg,NEG-C004493,CCCc1cc(N2CC(S(C)(=O)=O)C2)n2ncnc2n1,train,8,0,1,30623 +neg,NEG-C004494,CCCc1cc(N2CCN(C(=O)C(C)Oc3ccccc3)CC2)nc2nnc(C)n12,train,5,0,1,343587 +neg,NEG-C004497,CCCc1cc(NC(C)CC)n2c(nc3ccccc32)c1C#N,train,7,0,1,534872 +neg,NEG-C004498,CCCc1cc(NC2CCCC2)n2c(nc3ccccc32)c1C#N,train,6,0,1,287461 +neg,NEG-C004499,CCCc1cc(NCc2cccnc2)n2c(nc3ccccc32)c1C#N,train,16,0,2,486053 +neg,NEG-C004500,CCCc1ccc(C(=O)N2CC(N3C(=O)CNC3=O)C2)cc1,train,5,0,1,138481 +neg,NEG-C004501,CCCc1ccc(C(=O)NC(Cn2ccnn2)C(C)C)cc1,train,11,0,1,193195 +neg,NEG-C004502,CCCc1ccc(C(=O)NCc2cccnc2-c2ccncc2)cc1,train,8,0,1,310900 +neg,NEG-C004503,CCCc1ccc(O)c(-c2cc(CCC)ccc2O)c1,train,5,0,1,226554 +neg,NEG-C004504,CCCc1ccc(S(=O)(=O)NCC2(OC)CCSCC2)cc1,train,3,0,1,465084 +neg,NEG-C004505,CCCc1cnc2c(c1SCC(=O)NCc1ccccc1Cl)c(=O)n(C)c(=O)n2C,train,5,0,1,315148 +neg,NEG-C004506,CCCc1cnc2c(c1SCC(=O)Nc1ccc3c(c1)OCCO3)c(=O)n(C)c(=O)n2C,train,13,0,2,545446 +neg,NEG-C004509,CCCc1nc(C(C)(C)O)c(C(=O)OCc2oc(=O)oc2C)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,train,16,0,1,402523 +neg,NEG-C004512,CCCc1nc(C)cc(N2C[C@@H]3c4cccc(OC)c4OC[C@]3(C(=O)O)C2)n1,train,5,0,1,320092 +neg,NEG-C004513,CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2[nH]1,train,6,0,1,253455 +neg,NEG-C004514,CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1,train,9,0,1,412331 +neg,NEG-C004515,CCCc1nc2c3cc(OC)c(OC)cc3n(CC(=O)Nc3ccc(F)cc3)c(=O)n2n1,train,5,0,1,333859 +neg,NEG-C004516,CCCc1nccnc1NC(=O)c1cc(C2CC2)nn1CC,train,5,0,1,146249 +neg,NEG-C004517,CCCc1nn(C)c(C(=O)Nc2ccc(C(=O)c3ccc(C)cc3)cc2)c1Cl,train,5,0,1,333338 +neg,NEG-C004518,CCCc1nn(C)c(C(=O)Nc2ccc3ccccc3c2)c1Cl,train,5,0,1,528990 +neg,NEG-C004520,CCCc1nn(C)c2c(=O)nc(-c3cc(S(=O)(=O)N4CCN(CCO)CC4)ccc3OCC)[nH]c12,train,16,0,1,360274 +neg,NEG-C004521,CCCc1nn(C)c2c(=O)nc(-c3cc(S(=O)(=O)Nc4ccc(C)cc4)ccc3OCC)[nH]c12,train,5,0,1,368363 +neg,NEG-C004522,CCCc1nn2c(c1-c1ccc(OC)c(S(=O)(=O)Nc3ccc(CC)cc3)c1)NC(=O)CCC2=O,train,4,0,1,550503 +neg,NEG-C004523,CCCc1nnc(-c2cc3ccccc3n2CC(=O)Nc2ccc3c(c2)OCCO3)o1,train,8,0,1,491876 +neg,NEG-C004524,CCCc1nnc(NC(=O)C(CC)Sc2nnc3c4ccccc4n(CCC)c3n2)s1,train,5,0,1,320890 +neg,NEG-C004525,CCCc1nnc(NC(=O)Cn2cnc3ccccc3c2=O)s1,train,8,0,1,91291 +neg,NEG-C004527,CCCc1nnc(NC2=NS(=O)(=O)c3ccccc32)s1,train,13,0,2,24616 +neg,NEG-C004531,CCCc1nnsc1C(=O)NCC1(c2ccccc2)CCOCC1,train,8,0,1,227848 +neg,NEG-C004532,CCCc1nnsc1C(=O)NCC1CCN(c2ccncc2)CC1,train,8,0,1,470598 +neg,NEG-C004534,CCCc1nnsc1C(=O)NCCN1CCC(c2cccs2)CC1,train,5,0,1,193459 +neg,NEG-C004536,CCCc1nnsc1C(=O)O,train,3,0,1,430610 +neg,NEG-C004538,CCCc1nsc(NC2CCc3ccccc3NC2=O)n1,train,4,0,1,101118 +neg,NEG-C004540,CCCn1c(=O)c2[nH]c(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)nc2n(CC)c1=O,train,8,0,1,541746 +neg,NEG-C004542,CCCn1c(=O)c2[nH]c(C3CCCC3)nc2n(CCC)c1=O,train,6,0,1,152786 +neg,NEG-C004543,CCCn1c(=O)c2ccc(C(=O)NC3CCCC3)cc2n2c(SCC(=O)NC(C)C)nnc12,train,6,0,1,359339 +neg,NEG-C004544,CCCn1c(=O)c2sc(N3CCCC3)nc2n(CC(=O)Nc2cc(Cl)ccc2C)c1=O,train,5,0,1,542552 +neg,NEG-C004545,CCCn1c(C(=O)Nc2cccnc2)cc2c(=O)n(C)c(=O)n(C)c21,train,8,0,1,468696 +neg,NEG-C004546,CCCn1c(C)c(C(=O)OCC)c(O)c(-c2ccccc2)c1=O,train,8,0,1,222888 +neg,NEG-C004547,CCCn1c(CCNC(=O)c2cc(F)cc(F)c2)nc2cccnc21,train,8,0,1,209287 +neg,NEG-C004548,CCCn1c(CCc2cccc(NS(=O)(=O)c3cnn(CC)c3)c2)nc2ccccc21,train,8,0,1,357125 +neg,NEG-C004550,CCCn1c(NC(=O)[C@H]2CCCC(=O)N2)nc2ccccc21,train,5,0,1,519080 +neg,NEG-C004553,CCCn1cnc2cc(CNC(=O)c3cc4cc(Cl)ccc4[nH]3)ccc21,train,5,0,1,537904 +neg,NEG-C004554,CCCn1cnc2cc(CNS(=O)(=O)c3ccc(F)cc3)ccc21,train,4,0,1,171008 +neg,NEG-C004556,CCCn1nc(C(=O)O)c2ccccc2c1=O,train,5,0,1,24320 +neg,NEG-C004558,CCCn1nccc1NC(=O)NC1CCCN(c2cc(C)nn2C)C1,train,8,0,1,196727 +neg,NEG-C004559,CCCn1nnc(NC(=O)c2cc(I)ccc2Cl)n1,train,4,0,1,11218 +neg,NEG-C004561,CCCn1nnc(NC(=S)NC(=O)c2ccc(F)cc2)n1,train,5,0,1,449534 +neg,NEG-C004562,CCCn1nnnc1NC(=O)COc1ccc(Br)cc1,train,13,0,1,26146 +neg,NEG-C004564,CCCn1nnnc1NCc1cc(Br)ccc1OC,train,4,0,1,28806 +neg,NEG-C004565,CCCn1nnnc1NCc1ccc(-c2ccccc2Cl)o1,train,3,0,1,92288 +neg,NEG-C004567,CCCn1nnnc1NCc1ccccc1OCc1ccc(F)cc1,train,4,0,1,530132 +neg,NEG-C004568,CCN(/N=C/c1ccc(OC)cc1)c1cc(=O)n(C)c(=O)[nH]1,train,13,0,1,100615 +neg,NEG-C004572,CCN(C(=O)c1cc(C(=O)O)co1)C(C)c1ccc(F)cc1,train,5,0,1,126851 +neg,NEG-C004574,CCN(C(=O)c1cccc(NC(=O)C2CC2)c1)c1ccccc1,train,4,0,1,252261 +neg,NEG-C004578,CCN(C(C)=O)c1ccc(NC(=O)NC2CC2)cn1,train,8,0,1,49183 +neg,NEG-C004580,CCN(C)S(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4cnc(C5CC5)nc4)cc23)c1F,train,16,0,1,363512 +neg,NEG-C004583,CCN(C1CCCCC1)S(=O)(=O)c1ccc(C(=O)Nc2cc(C)nn2C(C)C)cc1,train,6,0,1,346135 +neg,NEG-C004587,CCN(CC(O)CS(=O)(=O)O)c1cc(OC)cc(OC)c1,train,8,0,1,52652 +neg,NEG-C004588,CCN(CC(O)CS(=O)(=O)O)c1cccc(C)c1,train,5,0,1,32441 +neg,NEG-C004590,CCN(CC)C(=O)C1CCCN1S(=O)(=O)c1cc2c(cc1C)NC(=O)C(C)O2,train,4,0,1,270356 +neg,NEG-C004591,CCN(CC)C(=O)CCCNC(=O)Cc1cc2ccccc2c(=O)[nH]1,train,8,0,1,267025 +neg,NEG-C004592,CCN(CC)C(=O)CN(C#N)c1nc(NC(C)C)nc(NC(C)C)n1,train,8,0,1,155079 +neg,NEG-C004593,CCN(CC)C(=O)CSc1n[nH]c(=S)n1N,train,8,0,1,436228 +neg,NEG-C004594,CCN(CC)C(=O)CSc1nc(=O)cc(-c2ccccc2)[nH]1,train,8,0,1,138066 +neg,NEG-C004596,CCN(CC)C(=O)Cn1cc(S(=O)(=O)CC(=O)NCc2ccccc2Cl)c2ccccc21,train,8,0,1,355491 +neg,NEG-C004599,CCN(CC)C(=O)Nc1cc(NC(=O)N(CC)CC)c(C)nc1C,train,8,0,1,197577 +neg,NEG-C004600,CCN(CC)C(=O)c1cc(NS(=O)(=O)c2ccc3[nH]c(=O)cc(C)c3c2)c(OC)c(OC)c1,train,5,0,1,357030 +neg,NEG-C004601,CCN(CC)C(=O)c1ccc(C2=CC3(CCNCC3)Oc3cccc(O)c32)cc1,train,8,0,1,368622 +neg,NEG-C004604,CCN(CC)C(=O)c1sc(NC(=O)C2c3ccccc3Oc3ccccc32)c(C(N)=O)c1C,train,8,0,1,376726 +neg,NEG-C004605,CCN(CC)CC(=O)NCC1CC(Nc2ncnc3cc(C)[nH]c23)C1,train,5,0,1,237040 +neg,NEG-C004606,CCN(CC)CC1CCCCN1CC(=O)N1c2ccccc2C(=O)Nc2cccnc21,train,3,0,1,371113 +neg,NEG-C004609,CCN(CC)CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N[C@@H](CO)C(=O)OC,train,8,0,1,421902 +neg,NEG-C004610,CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)C1c1ccncc1,train,8,0,1,343445 +neg,NEG-C004611,CCN(CC)CCC[C@@H](C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12,train,3,0,1,359161 +neg,NEG-C004613,CCN(CC)CCN1C(=O)c2ccccc2NC1c1cccc(F)c1,train,9,0,2,291921 +neg,NEG-C004614,CCN(CC)CCNC(=O)CC1CSc2ccccc2NC1=O,train,5,0,1,471146 +neg,NEG-C004615,CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(-c4csc(-c5ccccc5)n4)cc32)c1C,train,4,0,1,408890 +neg,NEG-C004616,CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C,train,10,0,1,341944 +neg,NEG-C004617,CCN(CC)CCNC(=O)c1ccc(NC(C)=O)cc1,train,5,0,1,112348 +neg,NEG-C004620,CCN(CC)CCS(=O)(=O)[C@@H]1CCN2C(=O)c3coc(n3)CC(=O)C[C@H](O)/C=C(C)/C=C/CNC(=O)/C=C/[C@@H](C)[C@@H](C(C)C)OC(=O)[C@@H]12,train,8,0,1,414474 +neg,NEG-C004621,CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O,train,11,0,1,286022 +neg,NEG-C004622,CCN(CC)Cc1ccc2cc(COC(=O)Nc3ccc(C(=O)NO)cc3)ccc2c1,train,5,0,1,368110 +neg,NEG-C004623,CCN(CC)Cc1nnc2sc(-c3c[nH]c4ccccc34)nn12,train,8,0,1,462816 +neg,NEG-C004624,CCN(CC)S(=O)(=O)N1CCC(C(=O)Nc2cccc(CCc3nc4ccc(C)cc4[nH]3)c2)CC1,train,7,0,1,389185 +neg,NEG-C004626,CCN(CC)S(=O)(=O)c1ccc(-n2cnc(C(=O)Nc3cc(C(C)(C)C)ccc3O)c2)cc1,train,4,0,1,370383 +neg,NEG-C004627,CCN(CC)S(=O)(=O)c1ccc(C(=O)NC2CC(=O)N(c3ccc(Cl)cc3)C2)cc1,train,6,0,1,316885 +neg,NEG-C004628,CCN(CC)S(=O)(=O)c1ccc(C(=O)NC2CCCCC2)cc1,train,5,0,1,471443 +neg,NEG-C004629,CCN(CC)S(=O)(=O)c1ccc(C(=O)O)cc1,train,5,0,1,16981 +neg,NEG-C004630,CCN(CC)S(=O)(=O)c1ccc(CNC(=O)C2(O)CCc3ccccc3C2)cc1,train,5,0,1,343107 +neg,NEG-C004632,CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCC(C)CC3)c2)cc1,train,6,0,1,359678 +neg,NEG-C004633,CCN(CC)S(=O)(=O)c1ccc(OC)c(NS(=O)(=O)c2cc(OC)ccc2OC)c1,train,8,0,1,268599 +neg,NEG-C004635,CCN(CC)c1ccc(/C=N/NC(=O)c2ccncc2)c(O)c1,train,5,0,1,181010 +neg,NEG-C004636,CCN(CC)c1ccc(/C=N/NC(=O)c2nonc2N)c(OCc2ccc(Cl)cc2Cl)c1,train,4,0,1,312167 +neg,NEG-C004637,CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2cc(S(=O)(=O)O)ccc2S(=O)(=O)[O-])cc1,train,6,0,1,394590 +neg,NEG-C004638,CCN(CC)c1ccc(C=NNC(=S)Nc2cccc(C)c2)cc1,train,4,0,1,265893 +neg,NEG-C004643,CCN(CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2c1)CCOP(=O)(O)O,train,8,0,1,387861 +neg,NEG-C004644,CCN(CCCS(=O)(=O)O)c1cccc(C)c1,train,5,0,1,32409 +neg,NEG-C004646,CCN(CCNC(=O)c1ccc(-c2ccccc2)[nH]c1=O)C1CC1,train,2,0,1,480185 +neg,NEG-C004647,CCN(CCNC(=O)c1ccn[nH]1)C(=O)c1cc(C)cc2cn[nH]c12,train,8,0,1,181590 +neg,NEG-C004649,CCN(CCO)CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2c1,train,5,0,1,387184 +neg,NEG-C004651,CCN(CCc1cn(-c2cncc(C(=O)O)c2)nn1)C(=O)c1cncc(F)c1,train,8,0,1,528704 +neg,NEG-C004652,CCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)ccc1OC)C(=O)NCc1ccccc1,train,8,0,1,391947 +neg,NEG-C004653,CCN(Cc1cc(Nc2nc(C)cn3c(-c4cn[nH]c4)cnc23)sn1)C(C)(C)CO,train,5,0,1,297219 +neg,NEG-C004654,CCN(Cc1ccc(Cl)nc1)/C(=C/[N+](=O)[O-])NC,train,5,0,1,16195 +neg,NEG-C004655,CCN(Cc1ccc(OC)cc1)S(=O)(=O)c1cc(C(=O)O)co1,train,5,0,1,97962 +neg,NEG-C004656,CCN(Cc1ccc2c(c1)OCCO2)C(=O)c1cnc2nc[nH]c2c1,train,8,0,1,529227 +neg,NEG-C004658,CCN(Cc1ccccc1C(F)(F)F)C(=O)C1CCN(S(=O)(=O)c2ccc3[nH]ncc3c2)CC1,train,6,0,1,354515 +neg,NEG-C004660,CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)C1CCC(F)(F)CC1,train,5,0,1,474586 +neg,NEG-C004661,CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1,train,20,0,1,555098 +neg,NEG-C004662,CCN(c1cc(Br)cc(C(=O)O)c1C)C1CCOCC1,train,4,0,1,105113 +neg,NEG-C004663,CCN(c1cc(C#CCN2CCOCC2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCC(N(C)CCOC)CC1,train,1,0,1,415467 +neg,NEG-C004665,CCN(c1ccccc1)S(=O)(=O)c1cc(-c2[nH]ncc2C(=O)N(C)C)oc1C,train,8,0,1,260520 +neg,NEG-C004666,CCN(c1nc(N)c(C(=O)N=C(N)N)nc1Cl)C(C)C,train,4,0,1,448423 +neg,NEG-C004667,CCN1/C(=C\C=C\C2=[N+](CCCCCC(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)[O-])ccc21,train,5,0,1,409152 +neg,NEG-C004668,CCN1C(=O)C(CC(=O)Nc2cccc(C)c2)SC1=Nc1cccc(C(F)(F)F)c1,train,8,0,1,308001 +neg,NEG-C004669,CCN1C(=O)C(O)(CC(=O)c2c(C)n[nH]c2C)c2ccccc21,train,13,0,2,175523 +neg,NEG-C004670,CCN1C(=O)C2(C(=C(O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CC2CCCO2)c2ccccc21,train,8,0,1,391695 +neg,NEG-C004671,CCN1C(=O)CCC(C(=O)O)C1c1ccncc1,train,8,0,1,45480 +neg,NEG-C004672,CCN1C(=O)CCC(C(=O)O)C1c1cnn(C)c1,train,8,0,1,30371 +neg,NEG-C004675,CCN1C(=O)CC[C@H](C(=O)O)[C@H]1c1nccn1C,train,8,0,1,30379 +neg,NEG-C004677,CCN1C(=O)CCc2cc(NC(=O)Cc3ccccc3Cl)ccc21,train,5,0,1,248194 +neg,NEG-C004678,CCN1C(=O)CCc2cc(NS(=O)(=O)CCOC(C)C)ccc21,train,8,0,1,464506 +neg,NEG-C004679,CCN1C(=O)CCc2cc(NS(=O)(=O)Cc3cccc(Cl)c3)ccc21,train,8,0,1,473461 +neg,NEG-C004680,CCN1C(=O)CCc2cc(NS(=O)(=O)c3ccc(C4CCCCC4)cc3)ccc21,train,4,0,1,357688 +neg,NEG-C004681,CCN1C(=O)CO[C@H](C(=O)O)[C@H]1c1ccnn1C,train,8,0,1,16553 +neg,NEG-C004682,CCN1C(=O)COc2ccc(-c3csc(NC(=O)CCc4ccc(C)cc4)n3)cc21,train,5,0,1,352328 +neg,NEG-C004684,CCN1C(=O)COc2ccc(-c3noc(CNS(=O)(=O)c4ccc(Cl)cc4)n3)cc21,train,7,0,1,243025 +neg,NEG-C004685,CCN1C(=O)C[C@H](C(=O)O)[C@H]1c1cccnc1,train,8,0,1,449910 +neg,NEG-C004686,CCN1C(=O)C[C@H](C(=O)O)[C@H]1c1cnn(C)c1C,train,8,0,1,30411 +neg,NEG-C004688,CCN1C(=O)Cc2cc(C(=O)NCc3cccs3)ccc21,train,6,0,1,126939 +neg,NEG-C004689,CCN1C(=O)Cc2cc(NC(=O)Cc3cccs3)ccc21,train,5,0,1,126929 +neg,NEG-C004690,CCN1C(=O)Cc2cc(NC(=O)NCCCc3ccccc3)ccc21,train,8,0,1,289560 +neg,NEG-C004691,CCN1C(=O)Cc2cc(NC(=O)Nc3ccc(F)cc3)ccc21,train,8,0,1,164128 +neg,NEG-C004692,CCN1C(=O)Cc2cc(NC(=O)c3c(F)cccc3Cl)ccc21,train,5,0,1,465714 +neg,NEG-C004693,CCN1C(=O)Cc2cc(NS(=O)(=O)c3c(C)nn(C)c3C)ccc21,train,13,0,2,143955 +neg,NEG-C004694,CCN1C(=O)Cc2cc(NS(=O)(=O)c3ccccc3F)ccc21,train,6,0,1,123521 +neg,NEG-C004695,CCN1C(=O)c2cc(NC(=O)NCc3ccc(OC)c(OC)c3)ccc2Oc2ccccc21,train,5,0,1,550326 +neg,NEG-C004696,CCN1C(=O)c2cc(S(=O)(=O)NCc3cccc(C)c3)ccc2Oc2cccnc21,train,8,0,1,332906 +neg,NEG-C004697,CCN1C(=O)c2cc(S(=O)(=O)Nc3cc(F)ccc3F)ccc2Oc2cccnc21,train,5,0,1,274464 +neg,NEG-C004698,CCN1C(=O)c2cccc3c(S(=O)(=O)Nc4ncn[nH]4)ccc1c23,train,5,0,1,86243 +neg,NEG-C004700,CCN1C(=O)c2ccccc2Oc2ccc(C(=O)NCC(C)c3ccccc3)cc21,train,5,0,1,375632 +neg,NEG-C004701,CCN1C(=O)c2ccccc2Oc2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc21,train,4,0,1,362388 +neg,NEG-C004702,CCN1C(=O)c2cccnc2Sc2cc(C(=O)NCc3cccc(F)c3)ccc21,train,8,0,1,544556 +neg,NEG-C004703,CCN1C(=O)c2cccnc2Sc2cc(CNC(=O)C3COc4ccccc4O3)ccc21,train,1,0,1,363111 +neg,NEG-C004705,CCN1C(=O)c2cccnc2Sc2cc(CNC(=O)c3ccc(NC(C)=O)cc3)ccc21,train,6,0,1,363953 +neg,NEG-C004706,CCN1C(=O)c2cccnc2Sc2cc(CNC(=O)c3cccc4[nH]ccc34)ccc21,train,6,0,1,362468 +neg,NEG-C004707,CCN1C(=O)c2cccnc2Sc2cc(NC(=O)C3CCCCC3)ccc21,train,6,0,1,315664 +neg,NEG-C004711,CCN1CC(C(=O)NCc2nc3ccccc3n2C)CC1=O,train,5,0,1,519054 +neg,NEG-C004713,CCN1CCC(NC(=O)Nc2ccnn2-c2ccccc2C)CC1,train,5,0,1,233530 +neg,NEG-C004714,CCN1CCC(Oc2c(C#N)ncc3[nH]c4ncccc4c23)CC1,train,5,0,1,214578 +neg,NEG-C004715,CCN1CCC(n2cc(CNc3cc(Cl)c4ncc(C#N)c(Nc5ccc(F)c(Cl)c5)c4c3)nn2)CC1,train,5,0,1,384425 +neg,NEG-C004716,CCN1CCC2(CC1)NC(=O)N(CC(=O)Nc1ccc(OC(F)(F)F)cc1)C2=O,train,6,0,1,220487 +neg,NEG-C004717,CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC,train,5,0,1,196584 +neg,NEG-C004718,CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC,train,12,0,1,112641 +neg,NEG-C004719,CCN1CCCC1CNC(=O)c1nc(CCS(=O)(=O)c2ccc(OC)cc2)no1,train,4,0,1,536209 +neg,NEG-C004720,CCN1CCC[C@H]1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC,train,12,0,1,112636 +neg,NEG-C004721,CCN1CCCn2cc(S(=O)(=O)Nc3cccc(C)c3)cc2C1=O,train,6,0,1,183713 +neg,NEG-C004723,CCN1CCN(C(=O)NCCS(=O)(=O)c2ccc(Cl)cc2)CC1,train,5,0,1,109894 +neg,NEG-C004724,CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)C(=O)C1=O,train,32,0,1,378450 +neg,NEG-C004725,CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c2ccccc2)C(=O)C1=O,train,12,0,1,357222 +neg,NEG-C004726,CCN1CCN(C(=O)c2ccc(NC(=O)c3nc(C)nc4[nH]ccc34)cc2)CC1,train,5,0,1,318814 +neg,NEG-C004728,CCN1CCN(C(c2ccccc2)c2sc3ncnn3c2O)CC1,train,8,0,1,184893 +neg,NEG-C004729,CCN1CCN(C2CCN(C(=O)Nc3ccc(C)c4cn[nH]c34)CC2)C1=O,train,8,0,1,269503 +neg,NEG-C004730,CCN1CCN(Cc2ccc(C(=O)Nc3ccc(C)c(Oc4ccc5c(c4)CC(=O)N5)c3)cc2C(F)(F)F)CC1,train,5,0,1,405800 +neg,NEG-C004732,CCN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4cc(NC)ncn4)cc3)cc2C(F)(F)F)CC1,train,5,0,1,387154 +neg,NEG-C004733,CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(NC(=O)c4cncc(-c5cccs5)c4)c3)cc2C(F)(F)F)CC1,train,5,0,1,410389 +neg,NEG-C004735,CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(Oc4ncnc5[nH]c(C)cc45)c3)cc2C(F)(F)F)CC1,train,5,0,1,553432 +neg,NEG-C004738,CCN1CCN(c2cc(=O)n(-c3cccc(C)c3)c(=O)[nH]2)CC1,train,5,0,1,187924 +neg,NEG-C004741,CCN1CCN(c2ncc(-c3cc(=O)nc(Nc4cc(Cl)cc(Cl)c4)[nH]3)c(C)n2)CC1,train,4,0,1,314977 +neg,NEG-C004743,CCN1CCOC(CC(=O)Nc2ccc(C)c(Cl)c2)C1=O,train,3,0,1,101945 +neg,NEG-C004745,CCN1CCc2c(cccc2NC(=O)c2ccc3nnc(C)n3n2)C1,train,5,0,1,474410 +neg,NEG-C004746,CCN1CCc2c(sc(NC(=O)Nc3ccc(Cl)cc3)c2C(N)=O)C1,train,5,0,1,174230 +neg,NEG-C004748,CCN1CCc2c(sc(NC(=S)NC(=O)c3c(Br)cnn3C)c2C(N)=O)C1,train,5,0,1,136539 +neg,NEG-C004749,CCN1CCc2nc(NC(=O)C3CCN(S(=O)(=O)c4ccc(Cl)s4)CC3)sc2C1,train,5,0,1,226856 +neg,NEG-C004750,CCN1CCc2nc(NC(=O)c3ccc(C(=O)OC)cc3)sc2C1,train,5,0,1,176104 +neg,NEG-C004751,CCN1CCc2nc3ccccc3c(C(=O)O)c2C1,train,5,0,1,93332 +neg,NEG-C004752,CCN1CCc2nc3sc(C(=O)c4ccc(F)cc4)c(N)c3cc2C1,train,5,0,1,478445 +neg,NEG-C004753,CCN=C1Nc2ccc(Cl)cc2C(C)(c2ccccc2)O1,train,5,0,1,467291 +neg,NEG-C004756,CCN=C1SC(CC(=O)Nc2ccc(C(C)=O)cc2)C(=O)N1CC,train,9,0,1,183719 +neg,NEG-C004757,CCNC(=O)C#Cc1ccc2c(C(=Nc3ccc(CN(C)C)cc3)c3ccccc3)c(O)[nH]c2c1,train,5,0,1,402227 +neg,NEG-C004759,CCNC(=O)C1(CNC(=O)NCc2cnccc2C(F)(F)F)CCC1,train,5,0,1,145031 +neg,NEG-C004760,CCNC(=O)C1Cc2ccccc2N1C(=O)NCc1ccccc1,train,8,0,1,255945 +neg,NEG-C004761,CCNC(=O)C1Cc2ccccc2N1C(=O)Nc1cccs1,train,8,0,1,517354 +neg,NEG-C004762,CCNC(=O)C1Cc2ccccc2N1C(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1,train,5,0,1,547630 +neg,NEG-C004765,CCNC(=O)CCc1nc2ccccc2n(CC(=O)Nc2cc(OC)cc(OC)c2)c1=O,train,8,0,1,356327 +neg,NEG-C004766,CCNC(=O)CN(C)c1nc(C(F)(F)F)nc2ccccc12,train,5,0,1,63433 +neg,NEG-C004768,CCNC(=O)CNC(=O)C(NCC(F)(F)F)c1ccc(F)cc1C,train,8,0,1,102377 +neg,NEG-C004769,CCNC(=O)CNc1nc(C)nc2scc(CC(C)C)c12,train,8,0,1,514833 +neg,NEG-C004770,CCNC(=O)C[C@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc21,train,4,0,1,333442 +neg,NEG-C004771,CCNC(=O)N1C2CCC(C2)C1C(=O)O,train,5,0,1,5179 +neg,NEG-C004776,CCNC(=O)N1C[C@@H](c2n[nH]c(C)n2)[C@H](C2CC2)C1,train,5,0,1,52234 +neg,NEG-C004777,CCNC(=O)NC1(C(=O)O)CCCC1,train,8,0,1,559253 +neg,NEG-C004778,CCNC(=O)NC1CCCC(OC(=O)Nc2ccc(F)cc2)C1,train,10,0,1,148026 +neg,NEG-C004780,CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CCN(C(=O)OC(C)(C)C)C3)cc1,train,4,0,1,389342 +neg,NEG-C004782,CCNC(=O)Nc1cccc(F)c1C(=O)O,train,5,0,1,1404 +neg,NEG-C004783,CCNC(=O)Nc1nc2c([C@H]3CCCO3)c(F)c(-c3cnc(C(C)(C)O)nc3)cc2[nH]1,train,4,0,1,542748 +neg,NEG-C004787,CCNC(=O)c1cc2c(-c3cc(C(C)(C)O)ccc3Oc3c(C)cc(F)cc3C)cn(C)c(=O)c2[nH]1,train,6,0,1,398749 +neg,NEG-C004789,CCNC(=O)c1ccc(NC(=O)Cc2ccc(S(N)(=O)=O)s2)cc1,train,8,0,1,97020 +neg,NEG-C004790,CCNC(=O)c1ccc(NC(=O)N2CCCC2c2cccnc2)cc1,train,8,0,1,259832 +neg,NEG-C004791,CCNC(=O)c1ccc(NC(=O)c2cc3c(C(F)(F)F)cc(C)nc3o2)cc1,train,8,0,1,241243 +neg,NEG-C004792,CCNC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1,train,8,0,1,87393 +neg,NEG-C004796,CCNC(=O)c1noc(-c2cc(Cl)c(O)cc2O)c1-c1ccc(OC)cc1,train,8,0,1,242977 +neg,NEG-C004798,CCNC(=S)NNc1ncnc2scc(-c3ccccc3)c12,train,8,0,1,457083 +neg,NEG-C004800,CCNC(=S)Nc1ccc(OCc2nc3ccccc3s2)cc1,train,4,0,1,168609 +neg,NEG-C004801,CCNC(=S)Nn1c(-c2ccc(C)cc2)nc2ccccc2c1=O,train,8,0,1,211795 +neg,NEG-C004803,CCNCCS(=O)(=O)NCC1(c2ccccc2)SC(NC(=O)C(C)(C)C)=NN1C(=O)C(C)(C)C,train,8,0,1,361143 +neg,NEG-C004804,CCNCCS(=O)(=O)NC[C@@]1(c2ccccc2)SC(NC(=O)C(C)(C)C)=NN1C(=O)C(C)(C)C,train,5,0,1,361134 +neg,NEG-C004805,CCNCc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O,train,4,0,1,528939 +neg,NEG-C004807,CCNS(=O)(=O)NC(=O)c1csc(CN(CCCc2ccccc2)C(=O)c2cc(OC)c(C)c(OC)c2)n1,train,8,0,1,388274 +neg,NEG-C004808,CCNS(=O)(=O)c1cc(-c2c(CC)noc2NC(C)=O)ccc1C,train,8,0,1,145963 +neg,NEG-C004809,CCNS(=O)(=O)c1cc(OC)ncc1NCCOC,train,5,0,1,18725 +neg,NEG-C004810,CCNS(=O)(=O)c1ccc(C(=O)N=S2(=O)CCCC3(CCCN3)C2)cc1,train,4,0,1,194783 +neg,NEG-C004811,CCNS(=O)(=O)c1ccc(C(F)(F)F)nc1NCCOC,train,8,0,1,17202 +neg,NEG-C004812,CCNS(=O)(=O)c1ccc(C)c(C(=O)N2CCCCC2c2ccnn2C)c1,train,8,0,1,269282 +neg,NEG-C004814,CCNS(=O)(=O)c1ccc(NC(=O)Nc2cccc3ccccc23)cc1,train,8,0,1,249543 +neg,NEG-C004815,CCNS(=O)(=O)c1ccc2c(c1)N(C(=O)Cc1ccc(OC)cn1)CC2,train,5,0,1,530676 +neg,NEG-C004817,CCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21,train,15,0,1,5271 +neg,NEG-C004818,CCNc1cc(NCCNC(=O)c2ccc3c(c2)OCO3)nc(C)n1,train,5,0,1,525787 +neg,NEG-C004821,CCNc1nc(NCC)n2c(SCC(=O)NC3CCCCC3)nnc2n1,train,5,0,1,465231 +neg,NEG-C004822,CCNc1nc(NCC)n2c(SCC(=O)Nc3ccccc3)nnc2n1,train,5,0,1,144505 +neg,NEG-C004823,CCNc1nc(NCC)nc(N(C#N)CCOc2ccccc2)n1,train,5,0,1,146982 +neg,NEG-C004825,CCNc1ncnc2cc(C(=O)O)ccc12,train,5,0,1,11620 +neg,NEG-C004827,CCOC(=O)/C=C/C(=O)O,train,5,0,1,430823 +neg,NEG-C004828,CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H](CC(=O)[C@@H](NC(=O)c1cc(C)on1)C(C)C)Cc1ccc(F)cc1,train,5,0,1,409302 +neg,NEG-C004829,CCOC(=O)/C=C/c1ccc(O)c(O)c1,train,5,0,1,13830 +neg,NEG-C004830,CCOC(=O)/C=C/c1ccc(O)cc1,train,7,0,1,504299 +neg,NEG-C004831,CCOC(=O)/C=C1\SCC(=O)N1CC(=O)Nc1cccc(F)c1,train,8,0,1,90073 +neg,NEG-C004833,CCOC(=O)C(CC)Sc1nnc(-c2c[nH]c3ccccc23)n1C,train,8,0,1,524925 +neg,NEG-C004834,CCOC(=O)C(CCc1ccccc1)N[C@@H](C)C(=O)N1CC2(C[C@H]1C(=O)O)SCCS2,train,8,0,1,345052 +neg,NEG-C004835,CCOC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)COc1ccc(CC)cc1,train,5,0,1,355858 +neg,NEG-C004836,CCOC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)COc1ccc(Cl)c(C)c1,train,5,0,1,335329 +neg,NEG-C004837,CCOC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1ccc(C)cc1,train,5,0,1,313159 +neg,NEG-C004838,CCOC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1ccc([N+](=O)[O-])cc1Cl,train,5,0,1,277211 +neg,NEG-C004839,CCOC(=O)C(Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(C)cc1,train,5,0,1,287242 +neg,NEG-C004840,CCOC(=O)C(N)CSC1CC(=O)N(c2ccc(I)cc2)C1=O,train,5,0,1,95996 +neg,NEG-C004841,CCOC(=O)C(N1CCCC1=O)n1cc(I)c(=O)[nH]c1=O,train,5,0,1,26649 +neg,NEG-C004842,CCOC(=O)C(Sc1nc(=O)cc(C)[nH]1)c1ccccc1,train,8,0,1,93419 +neg,NEG-C004843,CCOC(=O)C1(C)C=C(Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)C(=O)N1c1ccccc1,train,5,0,1,351414 +neg,NEG-C004845,CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc(Cl)c1Cl,train,14,0,1,212321 +neg,NEG-C004846,CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1,train,16,0,1,218092 +neg,NEG-C004847,CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccccc1/C=C/C(=O)OC(C)(C)C,train,5,0,1,388644 +neg,NEG-C004848,CCOC(=O)C1=C(C)NC(S)=NC1c1cccc(O)c1,train,5,0,1,66607 +neg,NEG-C004849,CCOC(=O)C1=C(C)NC(c2ccccc2)=C(C(=O)OCc2ccccc2)C1C#Cc1ccccc1,train,2,0,1,408368 +neg,NEG-C004850,CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(-c2ccccc2)cc1,train,5,0,1,392994 +neg,NEG-C004851,CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1cn(-c2ccccc2)nn1,train,8,0,1,356151 +neg,NEG-C004853,CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cnn(CC)c1C,train,8,0,1,267164 +neg,NEG-C004854,CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1cccc(Cl)c1,train,8,0,1,329041 +neg,NEG-C004855,CCOC(=O)C1=C(C)Nc2nnnn2C1c1ccc(C(C)(C)C)cc1,train,8,0,1,229317 +neg,NEG-C004857,CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl,train,3,0,1,294329 +neg,NEG-C004858,CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)C1c1cc(Br)c(OC)c(OCC)c1,train,5,0,1,357385 +neg,NEG-C004860,CCOC(=O)C1=CCCCC1S(=O)(=O)Nc1ccc(F)cc1Cl,train,10,0,2,95028 +neg,NEG-C004861,CCOC(=O)C1=CCCC[C@H]1S(=O)(=O)Nc1ccc(F)cc1Cl,train,5,0,1,95023 +neg,NEG-C004863,CCOC(=O)C1=Cc2ccc(C(F)(F)C(F)(F)F)cc2N=C(N)C1,train,5,0,1,85901 +neg,NEG-C004864,CCOC(=O)C1=NNC2(c3ccccc3)C(=O)N(c3cccc(Br)c3)C(=O)C12,train,5,0,1,537153 +neg,NEG-C004865,CCOC(=O)C1=NNC2C(=O)N(c3cc(C)ccc3C)C(=O)C12,train,5,0,1,131267 +neg,NEG-C004867,CCOC(=O)C1C(c2cc(OC)c(OC)c(OC)c2)NC(=O)N(C)C1(O)C(F)(F)F,train,5,0,1,226950 +neg,NEG-C004868,CCOC(=O)C1C(c2cccs2)NC(=O)NC1(O)C(F)(F)F,train,5,0,1,25285 +neg,NEG-C004869,CCOC(=O)C1C2NC(=S)N[C@]1(C)Oc1ccc(Br)cc12,train,4,0,1,509637 +neg,NEG-C004871,CCOC(=O)C1CCN(C(=O)Cc2csc(Nc3cccc(C(F)(F)F)c3)n2)CC1,train,6,0,1,286335 +neg,NEG-C004872,CCOC(=O)C1CCN(C(=S)NCCc2ccccc2)CC1,train,8,0,1,192374 +neg,NEG-C004875,CCOC(=O)C1CCN(c2cc(=O)n(C3CCCCC3)c(=O)[nH]2)CC1,train,8,0,1,236164 +neg,NEG-C004876,CCOC(=O)C1CCc2sc(NC(=O)C(c3ccccc3)n3cccc3)nc21,train,8,0,1,486765 +neg,NEG-C004877,CCOC(=O)C1CCc2sc3ncn(CC(=O)c4ccc(F)cc4)c(=O)c3c21,train,4,0,1,276513 +neg,NEG-C004878,CCOC(=O)CC1(NC(=O)N2CCc3c([nH]c(-c4ccccc4)nc3=O)C2)CCCCC1,train,5,0,1,370354 +neg,NEG-C004879,CCOC(=O)CC1=CC(=O)N(CC(=O)NCc2ccc(OC)cc2)c2cc(C)c(C)cc2N1,train,5,0,1,550691 +neg,NEG-C004881,CCOC(=O)CCC(C)Sc1nc2ncncc2[nH]1,train,8,0,1,29689 +neg,NEG-C004882,CCOC(=O)CCCSc1ccc(NC(=O)c2ccccc2)nn1,train,4,0,1,176109 +neg,NEG-C004883,CCOC(=O)CCCSc1nc2sc3c(c2c(=O)[nH]1)CCC3,train,5,0,1,99444 +neg,NEG-C004884,CCOC(=O)CCN(C(=O)c1ccc2c(c1)nc(CNc1ccc(C#N)cc1)n2C)c1ccccn1,train,12,0,2,391774 +neg,NEG-C004885,CCOC(=O)CCNC(=O)N1CCn2cccc2C1c1ccc(Cl)cc1,train,4,0,1,258080 +neg,NEG-C004887,CCOC(=O)CCc1c(C)nc2nc(-c3ccccc3)[nH]n2c1=O,train,5,0,1,172514 +neg,NEG-C004888,CCOC(=O)CN(Cc1cccs1)C(=O)[C@H](NS(=O)(=O)c1cc2ccc(=O)[nH]c2cc1Cl)c1ccccc1OC,train,8,0,1,391608 +neg,NEG-C004889,CCOC(=O)CN1CCCN(S(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)CC1,train,5,0,1,149617 +neg,NEG-C004891,CCOC(=O)CNC(=O)CSc1ncccc1-c1nc2ccccc2[nH]1,train,8,0,1,211657 +neg,NEG-C004892,CCOC(=O)CNC(=O)[C@H](CSC(=O)N(O)c1ccc(Br)cc1)NC(=O)CC[C@H](N)C(=O)OCC,train,9,0,1,488776 +neg,NEG-C004893,CCOC(=O)CNC(=O)c1ccnc(OC2CCSC2)c1,train,8,0,1,71799 +neg,NEG-C004895,CCOC(=O)COc1cc(-c2ccc(F)cc2)nc2ccc(NC(=O)COC)cc12,train,5,0,1,489625 +neg,NEG-C004899,CCOC(=O)Cc1ccc(NC(=O)N2CCc3cn(C)c4cccc(c34)C2)cc1,train,4,0,1,354878 +neg,NEG-C004900,CCOC(=O)Cc1ccc(NC(=O)N2CCc3nc[nH]c3C2)cc1,train,5,0,1,469361 +neg,NEG-C004901,CCOC(=O)Cc1csc(NC(=O)COc2ccc(OC)cc2)n1,train,8,0,1,135259 +neg,NEG-C004902,CCOC(=O)Cc1csc(NC(=O)CSc2nc3sc(C)c(C)c3c(=O)n2C)n1,train,8,0,1,474357 +neg,NEG-C004903,CCOC(=O)Cc1csc(NC(=O)Cc2ccccc2)n1,train,5,0,1,93432 +neg,NEG-C004904,CCOC(=O)Cc1csc(NC(=O)c2sc3nc4ccc(OC)cc4cc3c2N)n1,train,5,0,1,481978 +neg,NEG-C004905,CCOC(=O)Cc1csc(NC(=S)NC(=O)c2ccccc2Br)n1,train,5,0,1,512599 +neg,NEG-C004906,CCOC(=O)Cc1nc2ccc(N3CCN(C)CC3)cc2[nH]1,train,5,0,1,148981 +neg,NEG-C004910,CCOC(=O)N1CCC(Nc2c(C(=O)OC)c(=O)[nH]c3ccc(F)cc23)CC1,train,5,0,1,258513 +neg,NEG-C004911,CCOC(=O)N1CCC(n2c(=S)[nH]c3ccccc3c2=O)CC1,train,8,0,1,138874 +neg,NEG-C004913,CCOC(=O)N1CCN(C(=O)CSc2nc3c([nH]c4ccccc43)c(=O)n2CC)CC1,train,5,0,1,320750 +neg,NEG-C004914,CCOC(=O)N1CCN(C(=O)Cc2csc(Nc3cccc(Cl)c3)n2)CC1,train,7,0,1,220244 +neg,NEG-C004916,CCOC(=O)N1CCN(C(=O)[C@H](Cc2cccc(/C(N)=N/O)c2)NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)CC1,train,8,0,1,554468 +neg,NEG-C004917,CCOC(=O)N1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)CC1,train,8,0,1,411781 +neg,NEG-C004918,CCOC(=O)N1CCN(C(=O)c2cc(I)ccc2NC(=O)c2ccco2)CC1,train,4,0,1,252105 +neg,NEG-C004919,CCOC(=O)N1CCc2c(sc3[nH]c(=S)n(N)c(=O)c23)C1,train,13,0,2,27065 +neg,NEG-C004921,CCOC(=O)NC(=O)c1ccsc1NC(=O)c1ccc([N+](=O)[O-])s1,train,5,0,1,37198 +neg,NEG-C004922,CCOC(=O)NC1(C(F)(F)F)NC(=O)N(c2ccc(C)cc2)C1=O,train,5,0,1,61022 +neg,NEG-C004923,CCOC(=O)NC1CCN(C(=O)c2cc(C)nc3c2c(=O)[nH]n3C)CC1,train,8,0,1,191554 +neg,NEG-C004926,CCOC(=O)NS(=O)(=O)c1cnccc1Sc1cccc(C)c1,train,8,0,1,457306 +neg,NEG-C004927,CCOC(=O)Nc1cc(-c2ccc(C)c(NS(C)(=O)=O)c2)nn2c(C)nnc12,train,5,0,1,181723 +neg,NEG-C004928,CCOC(=O)Nc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1,train,8,0,1,342235 +neg,NEG-C004929,CCOC(=O)Nc1cccc(-c2nccc3c2[nH]c2ccccc23)c1,train,8,0,1,276664 +neg,NEG-C004932,CCOC(=O)[C@@](C)(N)Cc1ccc(O)c(O)c1,train,5,0,1,506173 +neg,NEG-C004933,CCOC(=O)[C@H](C)C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)CCC(=O)O,train,40,0,1,369890 +neg,NEG-C004934,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N(CC(=O)O)C1Cc2ccccc2C1,train,16,0,1,388090 +neg,NEG-C004935,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1C(=O)N(C)C[C@H]1C(=O)O,train,13,0,1,484668 +neg,NEG-C004937,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2cc(OC)c(OC)cc2C[C@H]1C(=O)O,train,10,0,1,395284 +neg,NEG-C004940,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@H]2CCCC[C@@H]21,train,13,0,1,372029 +neg,NEG-C004941,CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCCN2CCC[C@@H](C(=O)O)N2C1=O,train,13,0,1,546426 +neg,NEG-C004942,CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCc2ccccc2N(CC(=O)O)C1=O,train,13,0,1,368798 +neg,NEG-C004943,CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CS[C@H](c2cccs2)CN(CC(=O)O)C1=O,train,16,0,1,357750 +neg,NEG-C004946,CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCC(C)C,train,6,0,1,526986 +neg,NEG-C004948,CCOC(=O)[C@H]1[C@H]2CCC(=O)[C@H]2C[C@@H](CC)[C@@H]1C(=O)O,train,5,0,1,111936 +neg,NEG-C004950,CCOC(=O)c1[nH]c(C)c(CCC(=O)N2CCCC(C(=O)NCCCN3CCCCCC3)C2)c1C,train,5,0,1,397031 +neg,NEG-C004951,CCOC(=O)c1[nH]c(C)c(CCC(=O)N2CCCC(C(=O)NCCc3c(C)nn(CC)c3C)C2)c1C,train,8,0,1,396553 +neg,NEG-C004952,CCOC(=O)c1[nH]c2cc(Cl)ccc2c1C(C(=O)NC(C)(C)C)N(C=O)Cc1ccc(Cl)cc1,train,6,0,1,377971 +neg,NEG-C004953,CCOC(=O)c1[nH]c2ccc(Br)cc2c1NC(C)=O,train,8,0,1,39152 +neg,NEG-C004954,CCOC(=O)c1[nH]c2ccc(Cl)cc2c1C=O,train,8,0,1,21676 +neg,NEG-C004955,CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=S)N1CCN(c2ccccn2)CC1,train,8,0,1,340057 +neg,NEG-C004956,CCOC(=O)c1[nH]nc(NC(=O)C(C)C2CC2)c1C,train,8,0,1,50107 +neg,NEG-C004957,CCOC(=O)c1c(-c2ccc(OC)cc2)csc1/N=C/N(C)C,train,4,0,1,180183 +neg,NEG-C004958,CCOC(=O)c1c(-c2ccco2)csc1NC(=S)NC1CCCC1,train,8,0,1,524612 +neg,NEG-C004959,CCOC(=O)c1c(/C(C#N)=C\N)c2ccc(Cl)c(Cl)c2n1C,train,5,0,1,85010 +neg,NEG-C004960,CCOC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccccc32)c1C,train,5,0,1,210154 +neg,NEG-C004961,CCOC(=O)c1c(C)[nH]c(=O)c(Sc2ccccc2)c1O,train,10,0,1,91630 +neg,NEG-C004962,CCOC(=O)c1c(C)[nH]c(C(=O)CSc2cc(C)c3ccc(OC)cc3n2)c1C,train,5,0,1,545370 +neg,NEG-C004963,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC(C(C)C(=O)N3CCN(c4ccccc4)CC3)CC2)c1C,train,4,0,1,553229 +neg,NEG-C004964,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC(C(C)C(=O)NCc3ccc4c(c3)OCO4)CC2)c1C,train,4,0,1,388513 +neg,NEG-C004965,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC(CC(=O)N3CCN(C4CCCCC4)CC3)CC2)c1C,train,5,0,1,396854 +neg,NEG-C004966,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC(CC(=O)NCC3CCCO3)CC2)c1C,train,8,0,1,346492 +neg,NEG-C004967,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC(CC(=O)NCc3ccccc3Cl)CC2)c1C,train,7,0,1,549624 +neg,NEG-C004972,CCOC(=O)c1c(C)c(=O)oc2c1c(=O)[nH]n2-c1ccccc1,train,5,0,1,121278 +neg,NEG-C004975,CCOC(=O)c1c(N)[nH]c2cc(-c3c(C)noc3C)c(OC)cc12,train,16,0,2,176319 +neg,NEG-C004976,CCOC(=O)c1c(NC(=O)C2CC(=O)N(c3ccc(Cl)cc3)C2)sc(C)c1C,train,8,0,1,284093 +neg,NEG-C004977,CCOC(=O)c1c(NC(=O)CSc2nnc3c(n2)[nH]c2c(C)cc(C)cc23)sc2c1CCCC2,train,5,0,1,366694 +neg,NEG-C004978,CCOC(=O)c1c(NC(=O)Cn2nc(C(F)(F)F)cc2C)sc2c1CCC(C)C2,train,5,0,1,258227 +neg,NEG-C004980,CCOC(=O)c1c(NC(=O)c2c(C)cnn2C)sc2ccccc12,train,4,0,1,167949 +neg,NEG-C004981,CCOC(=O)c1c(NC(=O)c2cccs2)sc(C(N)=O)c1C,train,8,0,1,61786 +neg,NEG-C004982,CCOC(=O)c1c(NC(=S)N2CCOCC2)sc2c1C(C)CCC2,train,5,0,1,192831 +neg,NEG-C004983,CCOC(=O)c1c(NC(=S)NC(=O)c2ccccc2)sc2c1CC(C(C)C)OC2,train,5,0,1,317922 +neg,NEG-C004984,CCOC(=O)c1c(NC(=S)NCc2ccccc2)sc2c1CC(C)(CC)OC2,train,8,0,1,321736 +neg,NEG-C004988,CCOC(=O)c1c(Nc2ccccc2Cl)oc(/C=C2\C=Nc3ncccc32)c1O,train,5,0,1,303280 +neg,NEG-C004990,CCOC(=O)c1c(OCc2ccccc2)c(=O)ccn1NC(=O)OC(C)(C)C,train,8,0,1,292864 +neg,NEG-C004991,CCOC(=O)c1c(S(=O)(=O)N2CCOCC2)n[nH]c1C,train,16,0,2,448358 +neg,NEG-C004992,CCOC(=O)c1c(SC)[nH]n2c(=O)c3c(nc12)CCCC3,train,13,0,2,69145 +neg,NEG-C004993,CCOC(=O)c1c2c3c(cccc3[nH]c1=O)C(=O)c1ccccc1-2,train,4,0,1,239028 +neg,NEG-C004994,CCOC(=O)c1c[nH]c2c(F)c(F)c(F)cc2c1=O,train,8,0,1,34635 +neg,NEG-C004995,CCOC(=O)c1c[nH]c2c(I)cccc2c1=O,train,5,0,1,505097 +neg,NEG-C004996,CCOC(=O)c1c[nH]c2cc(Br)ccc12,train,8,0,1,10121 +neg,NEG-C004997,CCOC(=O)c1cc(-c2cc(Cl)ccc2C(=O)O)n(C)c1C,train,12,0,2,125958 +neg,NEG-C004998,CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)CSc1nnc(-c2ccco2)o1,train,5,0,1,485776 +neg,NEG-C005000,CCOC(=O)c1cc(CC)sc1NC(=O)C1CC(=O)N(c2ccc(OC)cc2)C1,train,5,0,1,318003 +neg,NEG-C005002,CCOC(=O)c1cc(NC(=O)Nc2cccc(OC)c2)c(C)nc1C,train,8,0,1,221615 +neg,NEG-C005004,CCOC(=O)c1cc(O)cc(O)c1,train,5,0,1,439823 +neg,NEG-C005005,CCOC(=O)c1cc(S(=O)(=O)N2CCCC2C(=O)Nc2cccc(C(F)(F)F)c2)cn1C,train,5,0,1,539157 +neg,NEG-C005006,CCOC(=O)c1cc2c(Br)cc(Br)cc2[nH]1,train,5,0,1,20333 +neg,NEG-C005007,CCOC(=O)c1cc2cc(NC(=O)C3CCCN3S(=O)(=O)c3ccc(Cl)cc3)ccc2s1,train,8,0,1,332375 +neg,NEG-C005008,CCOC(=O)c1cc2ccc(C(=O)O)cc2s1,train,8,0,1,22074 +neg,NEG-C005009,CCOC(=O)c1ccc(-c2ccc(/C=N/NC(=O)CC#N)o2)cc1,train,8,0,1,522379 +neg,NEG-C005012,CCOC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(NC(=O)c2ccco2)c1,train,4,0,1,550339 +neg,NEG-C005015,CCOC(=O)c1ccc(NC(=O)C2CCC(C(=O)O)C2)cc1,train,8,0,1,140974 +neg,NEG-C005016,CCOC(=O)c1ccc(NC(=O)CCC2CCCCC2)cc1,train,6,0,1,476943 +neg,NEG-C005017,CCOC(=O)c1ccc(NC(=O)CCc2ccc(CC)o2)cc1,train,8,0,1,222922 +neg,NEG-C005018,CCOC(=O)c1ccc(NC(=O)CSc2c(C)cnc3c2c(=O)n(C)c(=O)n3C)cc1,train,5,0,1,314067 +neg,NEG-C005019,CCOC(=O)c1ccc(NC(=O)CSc2cc(N3CCC(C(=O)NC4CC4)CC3)ncn2)cc1,train,8,0,1,369729 +neg,NEG-C005020,CCOC(=O)c1ccc(NC(=O)Cc2ccc3ccccc3c2)cc1,train,8,0,1,307647 +neg,NEG-C005021,CCOC(=O)c1ccc(NC(=O)N2CCC(c3cnn(C)c3)C2)cc1,train,8,0,1,225697 +neg,NEG-C005022,CCOC(=O)c1ccc(NC(=O)N2CCc3nc4cc[nH]n4c(=O)c3C2)cc1,train,4,0,1,250393 +neg,NEG-C005024,CCOC(=O)c1ccc(NC(=O)c2cc3sc(Cl)cc3n2CC)cc1,train,2,0,1,205729 +neg,NEG-C005025,CCOC(=O)c1ccc(NC(=O)c2nn(-c3ccc(C)cc3)c(=O)cc2OC)cc1,train,8,0,1,332958 +neg,NEG-C005026,CCOC(=O)c1ccc(NC(=S)N2CCC(O)CC2)cc1,train,4,0,1,459537 +neg,NEG-C005027,CCOC(=O)c1ccc(NC(=S)N2CCN(Cc3ccccc3)CC2)cc1,train,5,0,1,319940 +neg,NEG-C005028,CCOC(=O)c1ccc(NC(=S)NCCN2CCOCC2)cc1,train,8,0,1,150884 +neg,NEG-C005029,CCOC(=O)c1ccc(NC(=S)NCc2ccc(F)cc2)cc1,train,8,0,1,523035 +neg,NEG-C005031,CCOC(=O)c1ccc(NS(=O)(=O)c2c[nH]c3ncccc23)cc1,train,8,0,1,124467 +neg,NEG-C005035,CCOC(=O)c1cccc(NC(=O)CCOc2ccccc2)c1,train,8,0,1,215652 +neg,NEG-C005036,CCOC(=O)c1cccc(NC(=O)CNC(=O)C2CCCCC2)c1,train,8,0,1,231267 +neg,NEG-C005037,CCOC(=O)c1cccc(NC(=O)CSc2nnc(C)n2CC2CCCO2)c1,train,5,0,1,265674 +neg,NEG-C005038,CCOC(=O)c1cccc(NC(=O)Cn2c(=O)c(CCC(=O)NC)nc3ccccc32)c1,train,8,0,1,353944 +neg,NEG-C005039,CCOC(=O)c1cccc(NC(=O)c2cc(C)nn2-c2ccccc2)c1,train,8,0,1,280257 +neg,NEG-C005042,CCOC(=O)c1cccc(NS(=O)(=O)c2cc(-c3cc(C)[nH]n3)ccc2C)c1,train,8,0,1,482865 +neg,NEG-C005043,CCOC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(F)cc3)CC2)c1,train,8,0,1,487274 +neg,NEG-C005045,CCOC(=O)c1ccccc1NC(=O)CC1NCCNC1=O,train,8,0,1,103308 +neg,NEG-C005046,CCOC(=O)c1ccccc1NC(=O)CSc1nnc2c3cc(-c4ccc(C)cc4)nn3ccn12,train,5,0,1,374721 +neg,NEG-C005048,CCOC(=O)c1ccccc1NC(=O)NCC(c1cccnc1)c1cn(C)c2ccccc12,train,5,0,1,385435 +neg,NEG-C005049,CCOC(=O)c1ccccc1NS(=O)(=O)c1cc2c3c(c1)CCC(=O)N3CCC2,train,4,0,1,313351 +neg,NEG-C005050,CCOC(=O)c1cn2cc(-c3ccc(F)cc3)[nH]c(=O)c2n1,train,13,0,1,83736 +neg,NEG-C005051,CCOC(=O)c1cn[nH]c1S(=O)(=O)NCCN(C)CC,train,5,0,1,19143 +neg,NEG-C005052,CCOC(=O)c1cnc(SC)nc1SCC(=O)Nc1onc(C)c1C,train,5,0,1,101090 +neg,NEG-C005053,CCOC(=O)c1cnc2cc(-c3ccccc3Cl)[nH]n2c1=O,train,5,0,1,83237 +neg,NEG-C005054,CCOC(=O)c1cnc2ccc(-c3cncc(NS(=O)(=O)c4ccccc4)c3)cn12,train,5,0,1,541338 +neg,NEG-C005055,CCOC(=O)c1cnc2ccc(OC(F)(F)F)cc2c1Nc1ccccc1C(=O)O,train,8,0,1,274509 +neg,NEG-C005056,CCOC(=O)c1cnc2nc(C)ccc2c1Nc1ccc(F)c(F)c1,train,8,0,1,471989 +neg,NEG-C005057,CCOC(=O)c1cnn(-c2cc(Nc3ccccc3)ncn2)c1C,train,4,0,1,168853 +neg,NEG-C005058,CCOC(=O)c1cnn(-c2cc(Oc3ccc(NC(C)=O)cc3)nc(SC)n2)c1C(F)(F)F,train,5,0,1,277541 +neg,NEG-C005059,CCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)c1cc2nc(-c3ccco3)cc(C(F)(F)Cl)n2n1,train,3,0,1,361641 +neg,NEG-C005060,CCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)c1ccco1,train,8,0,1,522371 +neg,NEG-C005061,CCOC(=O)c1cnn2ccc(NC(=O)C3CC=CCC3)cc12,train,14,0,2,175515 +neg,NEG-C005062,CCOC(=O)c1cnn2ccc(NC(=O)c3c(F)cccc3F)cc12,train,8,0,1,157649 +neg,NEG-C005064,CCOC(=O)c1cnn2ccc(NC(=O)c3ccccc3Cl)cc12,train,8,0,1,158805 +neg,NEG-C005065,CCOC(=O)c1csc(NC(=O)C2CC(=O)N(Cc3ccco3)C2)n1,train,8,0,1,131508 +neg,NEG-C005066,CCOC(=O)c1csc(Nc2ccc(Cl)cc2)n1,train,5,0,1,22313 +neg,NEG-C005067,CCOC(=O)c1nc(NC(C)c2ccccc2)c2ccccc2n1,train,8,0,1,249184 +neg,NEG-C005068,CCOC(=O)c1nc(NCCCN2CCN(c3cc(C)ccc3C)CC2)c2ccccc2n1,train,4,0,1,388555 +neg,NEG-C005070,CCOC(=O)c1nc(NCc2ccc3c(c2)OCO3)c2ccccc2n1,train,8,0,1,533098 +neg,NEG-C005071,CCOC(=O)c1nc(Nc2ccc(F)c(Cl)c2)c2ccccc2n1,train,7,0,1,157250 +neg,NEG-C005072,CCOC(=O)c1ncn2nc(NCC3CCCO3)sc12,train,7,0,1,29779 +neg,NEG-C005073,CCOC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(N)c1C#N,train,8,0,1,35798 +neg,NEG-C005074,CCOC(=O)c1nn(-c2cccc(Br)c2)c(=O)cc1OCC(=O)NCc1ccccc1,train,5,0,1,331002 +neg,NEG-C005075,CCOC(=O)c1nn(-c2ccccc2)c(=O)cc1NCCc1c[nH]c2ccccc12,train,8,0,1,351203 +neg,NEG-C005076,CCOC(=O)c1nn(-c2ccccc2)c(=O)cc1OCC(=O)Nc1ccc(C(C)C)cc1,train,4,0,1,366537 +neg,NEG-C005078,CCOC(=O)c1nn(-c2ccccc2F)c2nc(Nc3ccccc3)cc(=O)n12,train,5,0,1,275377 +neg,NEG-C005079,CCOC(=O)c1nnn2c1nc(Sc1nc3ccccc3[nH]1)c1ccccc12,train,5,0,1,239639 +neg,NEG-C005082,CCOC(=O)c1sc(N2C(=O)C(=O)C(=C(O)c3ccc(C)c(F)c3)C2c2cccnc2)nc1C,train,10,0,2,362241 +neg,NEG-C005083,CCOC(=O)c1sc(NC(=O)C2CCCCC2C(=O)O)nc1C,train,8,0,1,106267 +neg,NEG-C005084,CCOC(=O)c1sc(NC(=O)CCCC(=O)O)nc1C,train,8,0,1,29650 +neg,NEG-C005085,CCOC(=O)c1sc(NC(=O)CCc2ccccc2)nc1C,train,5,0,1,134950 +neg,NEG-C005088,CCOC(=O)c1sc(NC(=O)Cc2ccc(C)c(C)c2)cc1C,train,8,0,1,222762 +neg,NEG-C005089,CCOC(=O)c1sc(NC(=O)NCC2CC2)nc1C,train,8,0,1,506055 +neg,NEG-C005090,CCOC(=O)c1sc(NC(=O)Nc2cccc(Cl)c2)nc1C,train,5,0,1,60458 +neg,NEG-C005091,CCOC(=O)c1sc(NC(=O)[C@H](C(C)C)n2c(=O)[nH]c3ccccc3c2=O)nc1C,train,5,0,1,287937 +neg,NEG-C005094,CCOC(=O)c1sc(NC(=O)c2ccco2)c(C#N)c1C,train,8,0,1,509081 +neg,NEG-C005095,CCOC(=O)c1sc(NC(=O)c2ccco2)c(SC#N)c1C,train,8,0,1,58128 +neg,NEG-C005096,CCOC(=O)c1sc2nc(-c3ccncc3)[nH]c(=O)c2c1C,train,5,0,1,512502 +neg,NEG-C005098,CCOC(=O)c1sc2nc(Cc3ccccc3)[nH]c(=O)c2c1C,train,5,0,1,466550 +neg,NEG-C005099,CCOC(=O)c1sc2nc(SC)nc(Nc3ccc(F)cc3)c2c1N,train,8,0,1,123724 +neg,NEG-C005100,CCOC(=O)c1sc2nccc3c2c1N=CN3c1ccccc1,train,5,0,1,158004 +neg,NEG-C005101,CCOC(=O)c1sc2ncnc(Nc3ccc(Cl)cc3)c2c1C,train,8,0,1,119977 +neg,NEG-C005103,CCOC(CC)C(=O)N1CCC2(CC1)CC2C(=O)O,train,5,0,1,78917 +neg,NEG-C005106,CCOC1CC(NC(=O)c2cccc(NC(=O)c3cccnc3)c2)C12CCCO2,train,6,0,1,339614 +neg,NEG-C005107,CCOC1CC1C(=O)Nc1ccc(CCC(=O)O)cc1,train,5,0,1,104759 +neg,NEG-C005109,CCOC1CCCN(c2ncc(C(=O)O)cc2Cl)C1,train,8,0,1,46517 +neg,NEG-C005110,CCOCC(=O)Nc1cc(C)nn1-c1nc(=O)c2c([nH]1)CCC2,train,5,0,1,104021 +neg,NEG-C005111,CCOCC1CCCN(C(=O)Nc2cnc(C(C)(C)C)nc2)C1,train,8,0,1,197142 +neg,NEG-C005112,CCOCC1CCCN(S(=O)(=O)c2csnc2C(=O)O)C1,train,2,0,1,31505 +neg,NEG-C005113,CCOCCCN1C(=O)C(O)=C(C(C)=O)C1c1ccc(O)cc1,train,8,0,1,525868 +neg,NEG-C005114,CCOCCCNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C1CCC(C)CC1,train,8,0,1,372329 +neg,NEG-C005115,CCOCCCNC(=S)NNC(=O)c1nn(C)cc1Cl,train,8,0,1,504693 +neg,NEG-C005117,CCOCCCNS(=O)(=O)c1cc(-c2ccno2)cs1,train,8,0,1,29596 +neg,NEG-C005118,CCOCCNS(=O)(=O)c1cccc(N(C)CC(=O)NC)n1,train,8,0,1,53151 +neg,NEG-C005119,CCOCCOC(=O)C1=C(C)NC2(O)c3ccccc3C(=O)C12O,train,16,0,1,178189 +neg,NEG-C005120,CCOCCOc1cccc(NC(=O)C2CCCCC2C(=O)O)c1,train,8,0,1,531599 +neg,NEG-C005121,CCOCCOc1ccccc1NC(=O)Nc1ccccc1,train,8,0,1,179845 +neg,NEG-C005122,CCOCCSc1nnc(CNC(=O)c2ccc(F)cc2)o1,train,13,0,1,66072 +neg,NEG-C005123,CCOCCn1c(C2CCN(CCc3ccc(C(C)(C)C(=O)O)cc3)CC2)nc2ccccc21,train,13,0,1,400550 +neg,NEG-C005124,CCOCCn1cc(C(=O)Nc2ccc(-n3nc(-c4cccnc4)cc3C(F)(F)F)cn2)ccc1=O,train,8,0,1,362849 +neg,NEG-C005125,CCOCc1cc(OC)c(-c2ccc(C[C@H](NC(=O)c3c(F)cccc3F)C(=O)O)cc2)c(OC)c1,train,8,0,1,552082 +neg,NEG-C005126,CCOCc1nnc(NC(=O)CSc2ccccc2)s1,train,8,0,1,451689 +neg,NEG-C005127,CCOCc1nnc(NC(=O)Cc2ccc(OC)c(OC)c2)s1,train,8,0,1,103460 +neg,NEG-C005129,CCOCc1nnc(NS(=O)(=O)c2ccc(Cl)cc2)s1,train,4,0,1,12565 +neg,NEG-C005130,CCOP(=O)(Cc1ccc(C(=O)Nc2ccc(Br)cc2C#N)cc1)OCC,train,5,0,1,251199 +neg,NEG-C005131,CCOP(=O)(O)OCC,train,5,0,1,424615 +neg,NEG-C005132,CCOP(=O)(OCC)C(=Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)P(=O)(OCC)OCC,train,7,0,1,373199 +neg,NEG-C005135,CCO[C@@H]1OC(=O)C[C@@H]1NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1ccc(N)c(Cl)c1)C(C)(C)C,train,5,0,1,371757 +neg,NEG-C005137,CCO[C@H]1CN(C2CCC(O)(c3ccc4c(c3)OCO4)CC2)C[C@@H]1NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1,train,9,0,1,403169 +neg,NEG-C005138,CCOc1c(Br)ccc2c1sc1nc[nH]c(=O)c12,train,10,0,2,450891 +neg,NEG-C005139,CCOc1c(C(=O)OC)sc2ccc(NC(=O)c3[nH]nc4c3CCc3ccccc3-4)cc12,train,5,0,1,363101 +neg,NEG-C005140,CCOc1c(Cl)cc(C(=O)NCC(c2ccco2)N2CCOCC2)cc1Cl,train,4,0,1,257941 +neg,NEG-C005141,CCOc1c(Cl)cc(C(=O)Nc2nnc(C(C)C)s2)cc1Cl,train,8,0,1,62815 +neg,NEG-C005142,CCOc1c(Cl)cc(CNc2ccc3nc(C)nn3n2)cc1OC,train,5,0,1,133539 +neg,NEG-C005143,CCOc1c(Cl)cc(Cl)cc1CNc1nnnn1C,train,8,0,1,13969 +neg,NEG-C005144,CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CC(=O)NS(=O)(=O)c3ccccc3)cc1)C2,train,8,0,1,405524 +neg,NEG-C005145,CCOc1c2c(c(OCC)c3ncccc13)CN(c1ccc(CS(=O)(=O)NC(=O)Cc3ccccc3OC)cc1C)C2=O,train,5,0,1,410476 +neg,NEG-C005146,CCOc1cc(-c2ccc(O)cc2)cc(=O)c2c(C)oc(C)c12,train,4,0,1,247694 +neg,NEG-C005147,CCOc1cc(/C=N/NC(=O)CC2(C)OCCO2)ccc1OCc1ccccc1,train,1,0,1,545858 +neg,NEG-C005150,CCOc1cc(/C=N/Nc2ccccc2C(=O)O)ccc1OCc1ccccc1,train,4,0,1,351027 +neg,NEG-C005152,CCOc1cc(C(=O)N(C)CC2CCCCO2)ccc1OCC(=O)O,train,8,0,1,234376 +neg,NEG-C005153,CCOc1cc(C(=O)NC2CC2)cc(Cl)c1O,train,8,0,1,26331 +neg,NEG-C005155,CCOc1cc(C(=O)Nc2ccc3c(c2)N(C)S(=O)(=O)N3C)cc(OCC)c1OCC,train,8,0,1,323304 +neg,NEG-C005156,CCOc1cc(C(=O)Nc2cccc(N3CCCC3=O)c2)cc(OCC)c1OCC,train,5,0,1,357732 +neg,NEG-C005158,CCOc1cc(C(=S)N2CCOCC2)cc(Cl)c1O,train,11,0,2,507711 +neg,NEG-C005159,CCOc1cc(C(CS(C)(=O)=O)N2C(=O)c3cccc(NC(C)=O)c3C2=O)ccc1OC,train,13,0,2,337752 +neg,NEG-C005160,CCOc1cc(C)c(S(=O)(=O)NCc2ccncc2)cc1C(C)C,train,4,0,1,230956 +neg,NEG-C005162,CCOc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc(Cl)c1OCC(=O)O,train,8,0,1,492189 +neg,NEG-C005165,CCOc1cc(C2NC(=O)N(C)C(C)=C2C(=O)OCC2CCCO2)cc(Cl)c1O,train,5,0,1,484108 +neg,NEG-C005168,CCOc1cc(CNC(=O)NCc2ccnc(OCC)c2)ccn1,train,2,0,1,188561 +neg,NEG-C005169,CCOc1cc(CNc2ncn[nH]2)cc(Br)c1OCC,train,8,0,1,507927 +neg,NEG-C005170,CCOc1cc(CNc2ncn[nH]2)ccc1OCC(=O)NC(C)(C)C,train,8,0,1,195054 +neg,NEG-C005172,CCOc1cc(NC(=O)N2CCC(NC(=O)C3CC3)CC2)ccc1OC,train,5,0,1,270226 +neg,NEG-C005173,CCOc1cc(NC(=O)c2ccccc2)c(OCC)cc1NC(=O)CC1CCS(=O)(=O)C1,train,5,0,1,357782 +neg,NEG-C005175,CCOc1cc(NC[C@@H]2CC(=O)N(CCOC)[C@H]2c2cnn(C)c2)ncn1,train,5,0,1,235542 +neg,NEG-C005176,CCOc1cc(Nc2nc(=O)[nH]nc2C)c(OCC)cc1NC(=O)c1ccccc1,train,5,0,1,542524 +neg,NEG-C005177,CCOc1cc(OCC)cc(C(=O)Nc2ccccc2N2CCN(C(=O)c3ccccc3)CC2)c1,train,5,0,1,399034 +neg,NEG-C005178,CCOc1cc(S(=O)(=O)NC2CCCC2)ccc1Cl,train,5,0,1,48420 +neg,NEG-C005180,CCOc1cc([C@H](CS(C)(=O)=O)N2C(=O)c3cccc(NC(C)=O)c3C2=O)ccc1OC,train,8,0,1,337713 +neg,NEG-C005188,CCOc1ccc(-c2ccc(=O)n(CCNC(=O)Nc3cc(C)ccc3OC)n2)cc1,train,5,0,1,356229 +neg,NEG-C005189,CCOc1ccc(-c2ccc(=O)n(CCNC(=O)Nc3ccc(C(F)(F)F)cc3)n2)cc1,train,5,0,1,489580 +neg,NEG-C005190,CCOc1ccc(-c2ccc(=O)n(CCNS(=O)(=O)c3ccccc3C(F)(F)F)n2)cc1,train,5,0,1,308031 +neg,NEG-C005191,CCOc1ccc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OCc5ccc(C)cn5)ccc43)cc2)cn1,train,16,0,1,417866 +neg,NEG-C005192,CCOc1ccc(-c2cccc(NC(=O)COc3ccc(Cl)cc3)c2)nn1,train,8,0,1,537585 +neg,NEG-C005193,CCOc1ccc(-c2cccc(NC(=O)c3cccs3)c2)nn1,train,9,0,1,162213 +neg,NEG-C005195,CCOc1ccc(-c2csc(NC(=O)CS(=O)(=O)c3ccc(Cl)cc3)n2)cc1,train,5,0,1,242964 +neg,NEG-C005196,CCOc1ccc(-c2n[nH]c(C)c2Oc2cccc(OC)c2)c(O)c1,train,16,0,2,252960 +neg,NEG-C005197,CCOc1ccc(-c2nc(-c3ccc(NS(=O)(=O)c4cccs4)cc3)no2)cc1,train,5,0,1,276801 +neg,NEG-C005198,CCOc1ccc(-c2nc(NC(=O)C3CC3)sc2C)cc1,train,4,0,1,134663 +neg,NEG-C005199,CCOc1ccc(-c2noc(-c3c(O)c4cnn(-c5ccc(C)cc5)c4[nH]c3=O)n2)cc1,train,4,0,1,348758 +neg,NEG-C005200,CCOc1ccc(-c2oncc2-c2ccc(OC)cc2)c(O)c1,train,5,0,1,208278 +neg,NEG-C005201,CCOc1ccc(-n2c([C@@H](C)N(Cc3cccnc3)C(=O)Cc3ccc(F)c(C(F)(F)F)c3)nc3ncccc3c2=O)cc1,train,8,0,1,498487 +neg,NEG-C005203,CCOc1ccc(Br)cc1S(=O)(=O)NCCn1nc(-c2ccccc2)ccc1=O,train,5,0,1,281150 +neg,NEG-C005206,CCOc1ccc(C(=O)NCC(O)(c2ccco2)C2CC2)cc1,train,5,0,1,222878 +neg,NEG-C005208,CCOc1ccc(C(=O)NCC(c2ccccc2)c2c[nH]c3ccccc23)cc1,train,6,0,1,375461 +neg,NEG-C005209,CCOc1ccc(C(=O)NCc2cccc(C(=O)O)c2)cc1,train,5,0,1,467602 +neg,NEG-C005210,CCOc1ccc(C(=O)NCc2cncc(-c3cccs3)c2)cn1,train,8,0,1,207166 +neg,NEG-C005211,CCOc1ccc(C(=O)NN2C(=O)C3C4C=CC(C4)C3C2=O)cc1,train,5,0,1,210834 +neg,NEG-C005214,CCOc1ccc(C(=O)Nc2ccc3c(c2)N(C(=O)C(C)C)CCC3)cc1,train,6,0,1,340828 +neg,NEG-C005216,CCOc1ccc(C(=O)Nc2cccc(-c3ncn[nH]3)c2)cc1OC,train,8,0,1,529179 +neg,NEG-C005218,CCOc1ccc(C(=O)c2ccccc2C(=O)O)cc1OCC,train,8,0,1,473371 +neg,NEG-C005220,CCOc1ccc(C(C)(C)C)cc1S(=O)(=O)Nc1ccncc1,train,7,0,1,186971 +neg,NEG-C005222,CCOc1ccc(C(CNC(=O)C(C)C)c2c[nH]c3ccccc23)cc1OC,train,5,0,1,357666 +neg,NEG-C005223,CCOc1ccc(C(CNC(=O)CC(C)C)c2c[nH]c3ccccc23)cc1OC,train,5,0,1,370163 +neg,NEG-C005224,CCOc1ccc(C(CNC(=O)c2ccc(Br)o2)c2c[nH]c3ccccc23)cc1OC,train,5,0,1,364235 +neg,NEG-C005225,CCOc1ccc(C(CNC(=O)c2ccc(OC)cc2)c2c[nH]c3ccccc23)cc1OC,train,5,0,1,392305 +neg,NEG-C005226,CCOc1ccc(C(CNC(=O)c2cccc(OC)c2)c2c[nH]c3ccccc23)cc1OC,train,7,0,1,392271 +neg,NEG-C005228,CCOc1ccc(C(CNC(=O)c2ccccc2OC)c2c[nH]c3ccccc23)cc1OC,train,5,0,1,392297 +neg,NEG-C005229,CCOc1ccc(C(CNC(=O)c2ccco2)c2c[nH]c3ccccc23)cc1OC,train,5,0,1,365448 +neg,NEG-C005230,CCOc1ccc(C(CNC(=O)c2cccs2)c2c[nH]c3ccccc23)cc1OC,train,5,0,1,365395 +neg,NEG-C005231,CCOc1ccc(C(Cc2ccccc2)NC(=O)c2ccncc2)cc1,train,8,0,1,333987 +neg,NEG-C005232,CCOc1ccc(C)cc1S(=O)(=O)Nc1ccc2c(c1)CCC(=O)N2Cc1ccccc1,train,6,0,1,377237 +neg,NEG-C005233,CCOc1ccc(C2(CNC(=O)NC3CCc4c(O)cccc43)CCOCC2)cc1,train,8,0,1,494196 +neg,NEG-C005234,CCOc1ccc(C2C(C(=O)OC)=C(C)NC3=C2C(=O)CC(c2ccc(OC)cc2)C3)cc1,train,8,0,1,393036 +neg,NEG-C005235,CCOc1ccc(C2C3=C(CCCC3=O)Nc3ncnn32)cc1,train,8,0,1,172072 +neg,NEG-C005239,CCOc1ccc(CC(=O)N2C[C@H]3C[C@@H]2CC3NS(=O)(=O)c2cccs2)cc1,train,5,0,1,292661 +neg,NEG-C005241,CCOc1ccc(CC(=O)Nc2cc(-c3cccnc3)no2)cc1,train,8,0,1,207353 +neg,NEG-C005242,CCOc1ccc(CC(=O)Nc2ccc(N3CCCCC3=O)c(OC)c2)cc1,train,3,0,1,545807 +neg,NEG-C005243,CCOc1ccc(CC(=O)Nc2ccc(N3CCCS3(=O)=O)cc2)cc1,train,5,0,1,479871 +neg,NEG-C005244,CCOc1ccc(CC(=O)Nc2ccc3c(c2)CC(=O)N3C)cc1,train,5,0,1,252678 +neg,NEG-C005247,CCOc1ccc(CC(=O)Nc2nccs2)cc1OCC,train,5,0,1,99292 +neg,NEG-C005248,CCOc1ccc(CC(NC(=O)OC(C)(C)C)C(=O)O)cc1,train,5,0,1,152098 +neg,NEG-C005249,CCOc1ccc(CCNC(=O)c2cc(S(=O)(=O)N3CCCC3)c(C)n2C)cc1OCC,train,4,0,1,360611 +neg,NEG-C005250,CCOc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc4[nH]c(=O)sc4c3)CC2)cc1,train,4,0,1,339827 +neg,NEG-C005251,CCOc1ccc(CNC(=O)CCc2cccc3[nH]ccc23)cc1,train,8,0,1,286880 +neg,NEG-C005252,CCOc1ccc(CNC(=O)Cn2cnc3onc(C)c3c2=O)cc1,train,8,0,1,172738 +neg,NEG-C005253,CCOc1ccc(CNC(=O)N2CCCC(C(=O)NC)C2)cc1F,train,16,0,1,192266 +neg,NEG-C005254,CCOc1ccc(CNCc2ccc(C(=O)O)cc2)cc1Cl,train,4,0,1,170436 +neg,NEG-C005255,CCOc1ccc(CNc2cc(-n3ccnc3C)ncn2)cn1,train,8,0,1,518292 +neg,NEG-C005256,CCOc1ccc(CNc2ccc(CNc3ncn[nH]3)cc2)cc1,train,12,0,1,221982 +neg,NEG-C005257,CCOc1ccc(CNc2nc(=O)cc(C)[nH]2)cc1OCC,train,8,0,1,145467 +neg,NEG-C005259,CCOc1ccc(Cc2cc([C@]3(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1,train,5,0,1,319534 +neg,NEG-C005260,CCOc1ccc(Cc2n[nH]c(NC3CCCC3)nc2=O)cc1,train,5,0,1,187942 +neg,NEG-C005262,CCOc1ccc(N2CC(CNC(=O)Nc3ccc(C(F)(F)F)cc3)CC2=O)cc1,train,5,0,1,312585 +neg,NEG-C005263,CCOc1ccc(N2CC(CNS(=O)(=O)c3ccccc3C(F)(F)F)CC2=O)cc1,train,8,0,1,538787 +neg,NEG-C005264,CCOc1ccc(N2CC(NC(=O)NCCn3ccc4ccccc43)CC2=O)cc1,train,8,0,1,356135 +neg,NEG-C005265,CCOc1ccc(N2CC(c3nc4ccc(C)cc4[nH]3)CC2=O)cc1,train,13,0,2,284882 +neg,NEG-C005266,CCOc1ccc(NC(=O)C(C)Sc2nnnn2C)cc1,train,8,0,1,47467 +neg,NEG-C005267,CCOc1ccc(NC(=O)C(CC(C)C)NC(=O)c2nc(SCC)ncc2Cl)cc1,train,6,0,1,322676 +neg,NEG-C005268,CCOc1ccc(NC(=O)C(Cc2ccccc2)NC(=O)CNC(=O)c2ccc(C)cc2)cc1,train,5,0,1,392721 +neg,NEG-C005269,CCOc1ccc(NC(=O)C(Cc2ccccc2)NC(=O)c2ccc(OC)cc2)cc1,train,8,0,1,377193 +neg,NEG-C005270,CCOc1ccc(NC(=O)C(Cc2ccccc2)NC(=O)c2nc(SC)ncc2Cl)cc1,train,8,0,1,351919 +neg,NEG-C005272,CCOc1ccc(NC(=O)C2=NN(c3ccccc3)C(=O)CC2)cc1OCC,train,4,0,1,315848 +neg,NEG-C005273,CCOc1ccc(NC(=O)C2CC(=O)N=C(Nc3ccc(Cl)c(Cl)c3)S2)cc1,train,5,0,1,242529 +neg,NEG-C005274,CCOc1ccc(NC(=O)C2CC(=O)NC(N3CCCCC3)=N2)cc1,train,8,0,1,231785 +neg,NEG-C005276,CCOc1ccc(NC(=O)CC(C)O)cc1,train,5,0,1,30937 +neg,NEG-C005277,CCOc1ccc(NC(=O)CC2C(=O)NC3CCCCC3N2C(=O)Nc2cccc(Cl)c2)cc1,train,5,0,1,379379 +neg,NEG-C005278,CCOc1ccc(NC(=O)CC2Nc3ccccc3NC2=O)cc1,train,5,0,1,213719 +neg,NEG-C005279,CCOc1ccc(NC(=O)CCc2ocnc2C(=O)O)cc1,train,8,0,1,457340 +neg,NEG-C005280,CCOc1ccc(NC(=O)CSc2ccc(S(=O)(=O)c3ccccc3)nn2)cc1,train,8,0,1,280416 +neg,NEG-C005281,CCOc1ccc(NC(=O)CSc2nc(=O)c3c([nH]2)CCC3)cc1,train,5,0,1,176074 +neg,NEG-C005282,CCOc1ccc(NC(=O)CSc2nnc(Cc3ccc(OC)cc3)n2C)cc1,train,5,0,1,318497 +neg,NEG-C005284,CCOc1ccc(NC(=O)Cc2nnc(-c3ccncc3)o2)cc1,train,8,0,1,165149 +neg,NEG-C005285,CCOc1ccc(NC(=O)Cc2nnc3ccc(C(=O)Nc4ccccc4)cn23)cc1,train,8,0,1,350138 +neg,NEG-C005286,CCOc1ccc(NC(=O)Cn2c(C)nc3onc(C)c3c2=O)cc1,train,5,0,1,172723 +neg,NEG-C005287,CCOc1ccc(NC(=O)Cn2c(N3CCOCC3)nc3cc(C)n(C)c3c2=O)cc1,train,4,0,1,342557 +neg,NEG-C005289,CCOc1ccc(NC(=O)N2CCN(c3cccnc3)C(=O)C2)cc1,train,8,0,1,219106 +neg,NEG-C005290,CCOc1ccc(NC(=O)NCC(C)(C)c2ccsc2)cc1,train,5,0,1,186527 +neg,NEG-C005291,CCOc1ccc(NC(=O)NCC(C)(O)c2ccccc2)cc1,train,8,0,1,224449 +neg,NEG-C005293,CCOc1ccc(NC(=O)NCC2(O)Cc3ccccc3C2)cc1,train,5,0,1,259086 +neg,NEG-C005294,CCOc1ccc(NC(=O)NCc2ccnc(-c3ccco3)c2)cc1,train,4,0,1,533531 +neg,NEG-C005295,CCOc1ccc(NC(=O)c2cc3ccccc3cc2O)cc1,train,8,0,1,244212 +neg,NEG-C005296,CCOc1ccc(NC(=O)c2cnn(-c3ccccc3)c2NC(=O)c2ccccc2F)cc1,train,8,0,1,373969 +neg,NEG-C005297,CCOc1ccc(NC(=S)NNC(=O)c2cc(C)n(C)n2)cc1,train,8,0,1,514261 +neg,NEG-C005298,CCOc1ccc(NC(=S)NNC(=S)NC2C=CCCC2)cc1,train,5,0,1,149699 +neg,NEG-C005299,CCOc1ccc(NC(C)=O)cc1S(=O)(=O)NCCc1c[nH]c2ccccc12,train,5,0,1,289974 +neg,NEG-C005300,CCOc1ccc(NS(=O)(=O)c2cc(-c3[nH]ncc3C(=O)N(C)C)oc2C)cc1,train,8,0,1,260553 +neg,NEG-C005301,CCOc1ccc(NS(=O)(=O)c2cc(C(=O)N3CCN(c4cccc(C)c4)C(C)C3)n[nH]2)cc1,train,8,0,1,369755 +neg,NEG-C005302,CCOc1ccc(Nc2nc3ccccc3nc2Nc2ccc(OCC)cc2)cc1,train,4,0,1,493704 +neg,NEG-C005303,CCOc1ccc(Nc2ncccc2C(=O)NCC(C)O)cc1,train,8,0,1,183171 +neg,NEG-C005304,CCOc1ccc(Nc2ncnc3sc(C)cc23)cc1,train,3,0,1,91014 +neg,NEG-C005305,CCOc1ccc(OCC)c(NS(=O)(=O)c2c(C)sc(C)c2-c2cc(C)[nH]n2)c1,train,5,0,1,484421 +neg,NEG-C005306,CCOc1ccc(OCC)c(S(=O)(=O)NC2CCCCCC2)c1,train,4,0,1,196967 +neg,NEG-C005307,CCOc1ccc(S(=O)(=O)C2CS(=O)(=O)CC2N2CCN(c3ccccn3)CC2)cc1,train,5,0,1,323258 +neg,NEG-C005309,CCOc1ccc(S(=O)(=O)NC(=O)CC(C)(C)C)cc1,train,8,0,1,77616 +neg,NEG-C005310,CCOc1ccc(S(=O)(=O)NC(C(=O)O)c2cnn(C)c2)cc1,train,8,0,1,69487 +neg,NEG-C005312,CCOc1ccc(S(=O)(=O)NCC(=O)O)cn1,train,8,0,1,441382 +neg,NEG-C005315,CCOc1ccc(S(=O)(=O)NCC(O)c2ccc(C(F)(F)F)cc2)cc1C,train,8,0,1,216632 +neg,NEG-C005318,CCOc1ccc(S(=O)(=O)NCC(c2ccsc2)n2nc(C)cc2C)cc1F,train,8,0,1,258436 +neg,NEG-C005319,CCOc1ccc(S(=O)(=O)NCC2(O)CCOCC2)cc1F,train,6,0,1,75234 +neg,NEG-C005320,CCOc1ccc(S(=O)(=O)NCCCn2ccnc2)c(C)c1C,train,7,0,1,150877 +neg,NEG-C005321,CCOc1ccc(S(=O)(=O)NCCSCc2ccco2)cc1,train,5,0,1,459400 +neg,NEG-C005322,CCOc1ccc(S(=O)(=O)NCc2ccsc2)cc1F,train,8,0,1,41896 +neg,NEG-C005323,CCOc1ccc(S(=O)(=O)Nc2cc(F)cc(N3CCOCC3)c2)cc1C(=O)O,train,8,0,1,255376 +neg,NEG-C005326,CCOc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NC2CCCCC2)cc1,train,5,0,1,488185 +neg,NEG-C005329,CCOc1ccc(S(=O)(=O)Nc2cnn(CC3CCOCC3)c2)cc1F,train,8,0,1,469924 +neg,NEG-C005330,CCOc1ccc(S(=O)(=O)Nc2cnoc2)cc1C(=O)O,train,5,0,1,24572 +neg,NEG-C005331,CCOc1ccc(S(=O)(=O)Nc2nccs2)c2ccccc12,train,8,0,1,456564 +neg,NEG-C005333,CCOc1ccc(Sc2c(NC(C)=O)c3ccccc3n2C(C)=O)cc1,train,4,0,1,282523 +neg,NEG-C005334,CCOc1ccc([C@@H]2C[C@H]2NC(=O)N2CC(=O)N(C)C(C)C2)cc1,train,1,0,1,233189 +neg,NEG-C005335,CCOc1ccc2c(c1)C(NC(C)=O)C(=O)N2Cc1cccc(Cl)c1,train,5,0,1,248265 +neg,NEG-C005336,CCOc1ccc2c(c1)CC(C(=O)O)CO2,train,5,0,1,27175 +neg,NEG-C005338,CCOc1ccc2cc(S(=O)(=O)Nc3ccncc3)ccc2c1,train,5,0,1,466506 +neg,NEG-C005340,CCOc1ccc2ccccc2c1C(=O)Nc1cc(C)nn1-c1nc(=O)cc(CC)[nH]1,train,8,0,1,352752 +neg,NEG-C005341,CCOc1ccc2ccccc2c1C(=O)Nc1cc2c(cc1F)N(C)S(=O)(=O)N2C,train,8,0,1,308262 +neg,NEG-C005343,CCOc1ccc2ccccc2c1C(=O)Nc1ccc(N2CCCCS2(=O)=O)cc1,train,4,0,1,353573 +neg,NEG-C005345,CCOc1ccc2nc(NC(=O)C(CC)c3ccccc3)sc2c1,train,5,0,1,534006 +neg,NEG-C005346,CCOc1ccc2nc(NC(=O)CCCc3ccccc3)sc2c1,train,6,0,1,534016 +neg,NEG-C005348,CCOc1ccc2nc(NC(=O)c3ncnc(C)c3C)sc2c1,train,5,0,1,128049 +neg,NEG-C005349,CCOc1ccc2nc(S(N)(=O)=O)sc2c1,train,5,0,1,439569 +neg,NEG-C005351,CCOc1ccc2nc(SCc3nc4ccccc4[nH]3)sc2c1,train,4,0,1,162592 +neg,NEG-C005353,CCOc1ccc2nc3cc(N)ccc3c(N)c2c1,train,5,0,1,90385 +neg,NEG-C005355,CCOc1cccc(-c2cc(C(=O)N/N=C/c3cccnc3)[nH]n2)c1,train,8,0,1,207900 +neg,NEG-C005356,CCOc1cccc(-c2nc3c(c(=O)[nH]2)Cc2cccc(C)c2O3)c1O,train,5,0,1,278021 +neg,NEG-C005358,CCOc1cccc(C(=O)NCC(c2ccc(OC)cc2)c2c[nH]c3ccccc23)c1,train,7,0,1,385045 +neg,NEG-C005359,CCOc1cccc(C(=O)Nc2ccc(S(=O)(=O)NCC3CCCO3)cc2)c1,train,6,0,1,292741 +neg,NEG-C005361,CCOc1cccc(CNc2nn[nH]n2)c1OCc1ccc(C)cc1,train,8,0,1,474957 +neg,NEG-C005363,CCOc1cccc(F)c1C#Cc1cn([C@@H]2O[C@H](CNS(N)(=O)=O)[C@@H](O)[C@H]2O)c2ncnc(N)c12,train,10,0,1,315429 +neg,NEG-C005364,CCOc1cccc(NC(=O)C2CC(=O)N=C(N/N=C(\C)c3ccc(Cl)cc3)S2)c1,train,5,0,1,310314 +neg,NEG-C005365,CCOc1cccc(NC(=O)NC2(C)CCC(F)(F)CC2)n1,train,5,0,1,107812 +neg,NEG-C005366,CCOc1cccc(NC(=O)NC2CCN(c3ccccn3)C2)c1,train,5,0,1,225202 +neg,NEG-C005367,CCOc1cccc(NC(=O)c2cc3cnn(CC)c3nc2C)c1,train,5,0,1,218475 +neg,NEG-C005369,CCOc1cccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(F)cc3)CC2)c1,train,5,0,1,539594 +neg,NEG-C005370,CCOc1cccc(S(=O)(=O)NC(=O)C(C)n2ccc(C(F)(F)F)n2)c1,train,4,0,1,513287 +neg,NEG-C005371,CCOc1cccc(S(=O)(=O)Nc2ccc(C(=O)O)cc2F)c1,train,8,0,1,87833 +neg,NEG-C005372,CCOc1cccc2[nH]c(C(=O)O)cc12,train,8,0,1,11995 +neg,NEG-C005375,CCOc1cccc2sc(N3CCN(c4nc(C(F)F)cc(=O)[nH]4)CC3)nc12,train,5,0,1,212849 +neg,NEG-C005376,CCOc1cccc2sc(NCCCn3ccnc3)nc12,train,8,0,1,101195 +neg,NEG-C005377,CCOc1ccccc1-c1cc(=O)c2ccc(NC(=O)c3ccncc3)cc2o1,train,8,0,1,348194 +neg,NEG-C005378,CCOc1ccccc1-c1noc(Cn2cnc3c(cnn3-c3ccc(CC)cc3)c2=O)n1,train,2,0,1,364137 +neg,NEG-C005381,CCOc1ccccc1/C=N/NC(=O)c1ccc(Cl)s1,train,5,0,1,58824 +neg,NEG-C005382,CCOc1ccccc1/C=N/NC(=O)c1sc(N)nc1C,train,5,0,1,67065 +neg,NEG-C005383,CCOc1ccccc1C(=O)N1CCC(c2nc(C3CC3)n[nH]2)CC1,train,8,0,1,265279 +neg,NEG-C005384,CCOc1ccccc1C(=O)N1CCCC1C(=O)NCCc1ccc(O)cc1,train,5,0,1,545727 +neg,NEG-C005385,CCOc1ccccc1C(=O)N1CCCC1C(=O)NCc1nc2ccccc2n1CC,train,5,0,1,549314 +neg,NEG-C005387,CCOc1ccccc1C(=O)N1CCCC1C(=O)Nc1cnn(CCOC)c1,train,5,0,1,297009 +neg,NEG-C005388,CCOc1ccccc1C(=O)N1CCc2c(cccc2S(=O)(=O)NC)C1,train,5,0,1,479828 +neg,NEG-C005391,CCOc1ccccc1C(=O)Nc1ccc(-c2ccn[nH]2)cc1,train,5,0,1,206880 +neg,NEG-C005392,CCOc1ccccc1C(=O)Nc1ccc(-n2c(C)nc3ncccc3c2=O)cc1,train,4,0,1,349367 +neg,NEG-C005393,CCOc1ccccc1C(=O)Nc1cccc(NC(=O)c2ccccc2)c1,train,5,0,1,331577 +neg,NEG-C005394,CCOc1ccccc1C1C=C(C(=O)O)Nc2c(C(=O)Nc3cccc(C)c3)cnn21,train,8,0,1,491889 +neg,NEG-C005395,CCOc1ccccc1CCNC(=O)/C=C/c1c[nH]c2c(OC)cccc12,train,5,0,1,337572 +neg,NEG-C005396,CCOc1ccccc1CNC(=O)C1CCN(S(=O)(=O)c2ccc3[nH]c(=O)ccc3c2)CC1,train,4,0,1,368166 +neg,NEG-C005397,CCOc1ccccc1CNC(=O)Cn1c(CC)nc2onc(C)c2c1=O,train,5,0,1,260426 +neg,NEG-C005398,CCOc1ccccc1CNC(=O)[C@H]1C[C@@H](C)[C@H](C(=O)O)O1,train,8,0,1,147537 +neg,NEG-C005399,CCOc1ccccc1NC(=O)C1CC(=O)n2c(nc3ccccc32)N1,train,10,0,1,247263 +neg,NEG-C005400,CCOc1ccccc1NC(=O)CCc1cccc2[nH]ccc12,train,8,0,1,252271 +neg,NEG-C005403,CCOc1ccccc1NC(=O)N1CCC(n2cc(COC)nn2)C1,train,1,0,1,191443 +neg,NEG-C005406,CCOc1ccccc1NC(=O)NCC1(O)CSCCSC1,train,5,0,1,460226 +neg,NEG-C005407,CCOc1ccccc1NC(=O)NCC1CC(=O)N(c2ccc(Cl)cc2)C1,train,5,0,1,286117 +neg,NEG-C005408,CCOc1ccccc1NC(=O)NCCC(CCO)c1cccs1,train,5,0,1,230938 +neg,NEG-C005409,CCOc1ccccc1NC(=O)c1ccc(OCC(=O)Nc2ccccc2C(C)C)cc1,train,5,0,1,386236 +neg,NEG-C005413,CCOc1ccccc1NC(=O)c1cn(CC(=O)O)nn1,train,8,0,1,42435 +neg,NEG-C005414,CCOc1ccccc1OCC(=O)N/N=C1\N=C(N)c2ccccc21,train,16,0,2,529292 +neg,NEG-C005415,CCOc1ccccc1S(=O)(=O)NCCn1ccn2nccc12,train,5,0,1,100923 +neg,NEG-C005416,CCOc1ccccc1S(=O)(=O)Nc1cccc(-c2cnc3n2CCC3)c1,train,5,0,1,285018 +neg,NEG-C005417,CCOc1ccccc1S(=O)(=O)Nc1cnc2ccnn2c1,train,8,0,1,62093 +neg,NEG-C005419,CCOc1ccnc2sc(C(=O)O)cc12,train,5,0,1,9880 +neg,NEG-C005420,CCOc1cn(-c2ccc(F)cc2C)nc1C(=O)Nc1ccc(Oc2ccnc3cc(OC)c(OC)cc23)c(F)c1,train,4,0,1,405258 +neg,NEG-C005421,CCOc1cn(C)c(C(=O)NCCc2ccc(F)cc2)cc1=O,train,8,0,1,174754 +neg,NEG-C005423,CCOc1cn(C)c(C(=O)Nc2ccccc2CC)cc1=O,train,8,0,1,179898 +neg,NEG-C005424,CCOc1cn2c(cc1=O)C(=O)N(CCNC(=O)c1ccccc1C)CC2,train,5,0,1,289938 +neg,NEG-C005425,CCOc1coc(C(=O)NCCCc2ccccc2)cc1=O,train,5,0,1,468867 +neg,NEG-C005426,CCOc1coc(C(=O)NCc2ccccc2Cl)cc1=O,train,5,0,1,87224 +neg,NEG-C005427,CCOc1coc(C(=O)Nc2ccc(Cl)c(Cl)c2)cc1=O,train,8,0,1,56179 +neg,NEG-C005428,CCOc1nc(NC(=O)Cc2cc(OC)ccc2OC)cc(N)c1C#N,train,5,0,1,219316 +neg,NEG-C005430,CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nc(=O)o[nH]2)cc1,train,13,0,1,373794 +neg,NEG-C005431,CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,train,16,0,1,362611 +neg,NEG-C005432,CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,train,16,0,1,554604 +neg,NEG-C005433,CCOc1nc2cccc(C(=O)OCc3oc(=O)oc3C)c2n1Cc1ccc(-c2ccccc2-c2nc(=O)o[nH]2)cc1,train,16,0,1,405113 +neg,NEG-C005434,CCOc1nc2ccccc2n1Cc1ccc(NC(=O)N2CC(c3cccnc3)C2)cc1,train,3,0,1,550364 +neg,NEG-C005437,CCOc1ncc(NS(=O)(=O)Cc2ccccc2F)cn1,train,8,0,1,41747 +neg,NEG-C005438,CCOc1ncccc1CN(C)C(=O)c1ccc2nc[nH]c2c1,train,8,0,1,172095 +neg,NEG-C005439,CCOc1ncccc1CNC(=O)C1CCc2nc(C)[nH]c2C1,train,3,0,1,187893 +neg,NEG-C005440,CCOc1ncccc1CNC(=O)c1n[nH]c2c1CCCC2,train,5,0,1,519419 +neg,NEG-C005441,CCOc1ncccc1S(=O)(=O)NC(=O)c1ccc(-n2cnnc2)cc1,train,8,0,1,461951 +neg,NEG-C005442,CCOc1nccn2c(CNC(=O)C3(c4cccs4)CCCC3)nnc12,train,8,0,1,222237 +neg,NEG-C005443,CCOc1nccn2c(CNC(=O)c3ccc(C(C)=O)cc3)nnc12,train,13,0,1,169027 +neg,NEG-C005444,CCOc1nccnc1N1CCC(NC(=O)c2ccc(C#N)cc2)C1,train,8,0,1,215025 +neg,NEG-C005445,CCOc1nccnc1N1CCC(NS(=O)(=O)c2cccnc2)C1,train,8,0,1,104195 +neg,NEG-C005446,CCS(=O)(=O)N1CC(C(=O)O)C1,train,5,0,1,428747 +neg,NEG-C005447,CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3ncnc4[nH]ccc34)cn2)C1,train,29,0,1,132339 +neg,NEG-C005448,CCS(=O)(=O)N1CC2CN(c3cc(=O)n(C)c(=O)[nH]3)CC2C1,train,5,0,1,51713 +neg,NEG-C005450,CCS(=O)(=O)N1CCC(C(C)n2c(C)c(C(=O)NCc3c(OC)cc(C)[nH]c3=O)c3ccccc32)CC1,train,16,0,1,497071 +neg,NEG-C005451,CCS(=O)(=O)N1CCC(NC(=O)N2CCCC2c2nc(-c3ccccc3)n[nH]2)CC1,train,8,0,1,299657 +neg,NEG-C005452,CCS(=O)(=O)N1CCCC1C(=O)O,train,5,0,1,558148 +neg,NEG-C005453,CCS(=O)(=O)N1CCCc2cc(NC(=O)C3CC(=O)N(c4ccc(F)cc4)C3)ccc21,train,8,0,1,337253 +neg,NEG-C005455,CCS(=O)(=O)N1CCCc2cc(NC(=O)c3cc(-c4ccc(F)cc4)nn3C)ccc21,train,8,0,1,335738 +neg,NEG-C005457,CCS(=O)(=O)N1CCCc2cc(NS(=O)(=O)c3cc(Cl)ccc3OC)ccc21,train,8,0,1,220142 +neg,NEG-C005458,CCS(=O)(=O)N1CCCc2ccc(NC(=O)C3CCCC3)cc21,train,5,0,1,192750 +neg,NEG-C005460,CCS(=O)(=O)N1CCc2ccc(NS(=O)(=O)CC(C)C)cc2C1,train,7,0,1,460342 +neg,NEG-C005462,CCS(=O)(=O)N1Cc2ccccc2CC1C(=O)O,train,8,0,1,28570 +neg,NEG-C005463,CCS(=O)(=O)NC(C(=O)O)c1cccc(OC)c1,train,5,0,1,16994 +neg,NEG-C005464,CCS(=O)(=O)NC(CC1CCCCC1)C(=O)O,train,8,0,1,19295 +neg,NEG-C005467,CCS(=O)(=O)NCCn1nc(-c2ccsc2)cc1C1CC1,train,5,0,1,73494 +neg,NEG-C005468,CCS(=O)(=O)Nc1ccc(NC(=O)NC2C(C)C(OC)C23CCC3)cc1C,train,8,0,1,271992 +neg,NEG-C005470,CCS(=O)(=O)Nc1ccc2[nH]c(O)c(C(=Nc3ccc(CN4CCCCC4)cc3)c3ccccc3)c2c1,train,4,0,1,402812 +neg,NEG-C005471,CCS(=O)(=O)Nc1ccc2c(c1)CN(C(=O)c1ccccc1)CC2,train,8,0,1,217650 +neg,NEG-C005474,CCS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3c(OC)cccc3OC)cc2)nn1,train,8,0,1,311441 +neg,NEG-C005476,CCS(=O)(=O)c1ccc(C(C)NC(=O)C2(c3cccc(C)c3)CCC2)cc1,train,5,0,1,342694 +neg,NEG-C005479,CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3F)cc2)cc1,train,8,0,1,373508 +neg,NEG-C005480,CCS(=O)(=O)c1ccc(Oc2cc(O[C@@H](C)CO)cc(C(=O)Nc3ccn(C)n3)c2)cn1,train,5,0,1,318740 +neg,NEG-C005482,CCS(=O)(=O)c1ccccc1C(=O)Nc1ccccc1-c1nc2ccccc2[nH]1,train,8,0,1,330545 +neg,NEG-C005484,CCS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2ccc(OC(F)F)cc2)n1,train,8,0,1,57179 +neg,NEG-C005485,CCS(=O)(=O)c1nnc(NC(=O)Cc2ccc(OC)cc2)s1,train,8,0,1,507577 +neg,NEG-C005486,CCSC1=NCCN1S(=O)(=O)c1ccc(NC(C)=O)cc1,train,8,0,1,47122 +neg,NEG-C005488,CCSCCC(NC(=O)c1ccccc1)C(=O)O,train,5,0,1,47742 +neg,NEG-C005490,CCSc1ccc(C(=O)Nc2nc(-c3cccnc3)cs2)cc1,train,13,0,2,162562 +neg,NEG-C005492,CCSc1ccccc1C(=O)N1CCC(n2cc(NC(C)=O)cn2)C1,train,2,0,1,475662 +neg,NEG-C005493,CCSc1nc(=O)c(-c2cc(Br)ccc2N)n[nH]1,train,10,0,2,504087 +neg,NEG-C005494,CCSc1nc(NCC(C)C)c2cnn(CCNC(=O)c3cccs3)c2n1,train,8,0,1,232483 +neg,NEG-C005495,CCSc1nc2ccc(NS(=O)(=O)c3ccccc3Cl)cc2s1,train,8,0,1,85252 +neg,NEG-C005496,CCSc1ncc(Cl)c(C(=O)NC(CC(C)C)C(=O)NCc2ccc(C)cc2)n1,train,8,0,1,322627 +neg,NEG-C005498,CCSc1ncc(Cl)c(C(=O)NC(CC(C)C)C(=O)Nc2ccc(F)cc2)n1,train,5,0,1,257995 +neg,NEG-C005499,CCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)NCc2ccc(C)cc2)n1,train,8,0,1,484134 +neg,NEG-C005500,CCSc1ncc(Cl)c(C(=O)NC(Cc2ccccc2)C(=O)NCc2ccc(C)cc2)n1,train,8,0,1,366218 +neg,NEG-C005502,CCSc1nnc(NC(=O)C(CC)c2ccccc2)s1,train,8,0,1,69577 +neg,NEG-C005503,CCSc1nnc(NC(=O)C2(c3ccccc3)CCCC2)s1,train,8,0,1,463018 +neg,NEG-C005505,CCSc1nnc(NC(=O)C2CCC(=O)N2S(=O)(=O)c2ccc(C)cc2)s1,train,8,0,1,462790 +neg,NEG-C005507,CCSc1nnc(NC(=O)C2CCN(S(=O)(=O)c3cn(CC)cn3)CC2)s1,train,8,0,1,514881 +neg,NEG-C005508,CCSc1nnc(NC(=O)CSc2nc(C)c(C)o2)s1,train,8,0,1,448030 +neg,NEG-C005509,CCSc1nnc(NC(=O)Cc2cccc3ccccc23)s1,train,8,0,1,124547 +neg,NEG-C005511,CC[C@@H](C(=O)[C@@H](C)[C@@H](O)[C@H](C)CCc1ccc(C)c(O)c1C(=O)O)[C@H]1O[C@](CC)([C@H]2CC[C@](O)(CC)[C@H](C)O2)C[C@@H]1C,train,18,0,1,414588 +neg,NEG-C005512,CC[C@@H](C(=O)[C@@H](C)[C@@H](O)[C@H](C)[C@@H]1O[C@@H]([C@@H](CC)C(=O)O)CC[C@@H]1C)[C@H]1O[C@]2(C=C[C@@H](O)[C@]3(CC[C@@](C)([C@H]4CC[C@](O)(CC)[C@H](C)O4)O3)O2)[C@H](C)C[C@@H]1C,train,21,0,1,421282 +neg,NEG-C005513,CC[C@@H](C)NS(=O)(=O)c1ccc(F)c(C(=O)Nc2ccc(F)c(F)c2)c1,train,8,0,1,523017 +neg,NEG-C005514,CC[C@@H](C)[C@@H](CO)NC(=O)C1CC(=O)N(c2n[nH]c3ccccc23)C1,train,3,0,1,231760 +neg,NEG-C005517,CC[C@@H](C)[C@@H](CO)NC(=O)c1n[nH]c2c1CCCCC2,train,5,0,1,114306 +neg,NEG-C005518,CC[C@@H](C)[C@H](NC(=O)C1CCC(Cn2c(=O)[nH]c3ccccc3c2=O)CC1)C(=O)O,train,6,0,1,344408 +neg,NEG-C005519,CC[C@@H](C)[C@H](NC(=O)CCc1nc(-c2ccc3cc[nH]c3c2)no1)C(=O)O,train,5,0,1,260451 +neg,NEG-C005521,CC[C@@H](C)[C@H](NC(=O)COc1ccc2c(C)c(Cc3ccccc3)c(=O)oc2c1)C(=O)O,train,8,0,1,378600 +neg,NEG-C005523,CC[C@@H](C)[C@H](NC(=O)Cc1ccc2c(c1)OCCCO2)C(=O)O,train,5,0,1,470775 +neg,NEG-C005524,CC[C@@H](C)[C@H](NC(=O)Cn1nc2c(cc1=O)CCCC2)C(=O)O,train,8,0,1,151011 +neg,NEG-C005525,CC[C@@H](C)[C@H](NC(=O)Cn1nc2c(cc1=O)CCCCC2)C(=O)O,train,5,0,1,194644 +neg,NEG-C005526,CC[C@@H](C)[C@H](NC(=O)N1CCN(C(=O)c2cc3ccccc3[nH]2)CC1)C(=O)O,train,8,0,1,297035 +neg,NEG-C005527,CC[C@@H](C)[C@H](NC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)C(=O)O,train,5,0,1,371052 +neg,NEG-C005528,CC[C@@H](C)[C@H](NC(=O)[C@H](C(C)C)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O,train,5,0,1,267344 +neg,NEG-C005529,CC[C@@H](C)[C@H](NC(=O)[C@H](C)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O,train,5,0,1,525597 +neg,NEG-C005530,CC[C@@H](C)[C@H](NC(=O)[C@H](C)n1nnc2ccccc2c1=O)C(=O)O,train,5,0,1,144160 +neg,NEG-C005533,CC[C@@H](C)[C@H](NC(=O)c1ccc2ccn(C)c2c1)C(=O)O,train,4,0,1,142467 +neg,NEG-C005534,CC[C@@H](C)[C@H](NC(=O)c1ccc2nc(-n3cccc3)sc2c1)C(=O)O,train,8,0,1,529679 +neg,NEG-C005536,CC[C@@H](C)[C@H](NC(=O)c1sc(C)nc1C)C(=O)O,train,5,0,1,31400 +neg,NEG-C005537,CC[C@@H](C)n1cc(C)c2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(Br)cc21,train,4,0,1,490583 +neg,NEG-C005538,CC[C@@H](N)CNc1ccnc(-c2cc(-c3cnn(C)c3)ccc2O)n1,train,7,0,1,226251 +neg,NEG-C005539,CC[C@@H](NC(=O)Nc1cnn(CC(=O)N2CC(C)OC(C)C2)c1)c1cccc([N+](=O)[O-])c1,train,5,0,1,324651 +neg,NEG-C005541,CC[C@@H](Oc1nc(Oc2cc(C)cc(-c3cccc(CN)c3)c2)c(F)cc1F)C(=O)O,train,5,0,1,350575 +neg,NEG-C005542,CC[C@@H]1CN(C(=O)NCC(F)(F)F)C[C@@H]1c1cnc2cnc3[nH]ccc3n12,train,16,0,1,174593 +neg,NEG-C005543,CC[C@@H]1C[C@H]1NS(=O)(=O)c1cnn2ncccc12,train,5,0,1,15973 +neg,NEG-C005545,CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)C(OCCO)c2cc3ccccc3nc2-1,train,4,0,1,331763 +neg,NEG-C005546,CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2CCNC(C)C,train,3,0,1,378218 +neg,NEG-C005548,CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(O)cccc3nc2-1,train,5,0,1,275563 +neg,NEG-C005552,CC[C@H](C(=O)N1CCCC[C@H]1C(=O)O)c1cc(OC)c(OC)c(OC)c1,train,8,0,1,270999 +neg,NEG-C005553,CC[C@H](C)/C=C(C)/C=C/C(=O)Cc1cc(O)c(C)c(O)c1C=O,train,8,0,1,266224 +neg,NEG-C005554,CC[C@H](C)/C=C(C)/C=C/C1=CC2=CC(=O)[C@]3(C)OC(=O)[C@@H](C(C)=O)[C@@H]3C2=CO1,train,5,0,1,356559 +neg,NEG-C005555,CC[C@H](C)C(=O)N1CCC(NC(=O)Nc2ccc(OC(F)(F)F)c(F)c2)CC1,train,5,0,1,226967 +neg,NEG-C005556,CC[C@H](C)C(=O)Nc1nc(-c2ccc(S(=O)(=O)N(CC)CC)cc2)cs1,train,5,0,1,233340 +neg,NEG-C005558,CC[C@H](C)C1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O,train,3,0,1,421868 +neg,NEG-C005559,CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)c1nccs1)OC)N(C)C(=O)[C@@H](NC(=O)C(C)(C)N)C(C)C,train,5,0,1,419086 +neg,NEG-C005561,CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O,train,4,0,1,421887 +neg,NEG-C005562,CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)CCCSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O,train,8,0,1,422570 +neg,NEG-C005565,CC[C@H](C)[C@H](NC(=O)C(C)N1CCC(Cc2ccccc2)CC1)C(=O)O,train,8,0,1,326617 +neg,NEG-C005567,CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)OC,train,8,0,1,414191 +neg,NEG-C005568,CC[C@H](C)[C@H](NC(=O)[C@@H](N)CC(C)C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(N)=O,train,4,0,1,423577 +neg,NEG-C005570,CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCCNC(=O)[C@H](CCCN=C(N)N)NC(=O)OCc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cccnc1)C(=O)O,train,4,0,1,425431 +neg,NEG-C005572,CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CO)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(N)=O,train,5,0,1,404805 +neg,NEG-C005573,CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)c1ccco1)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN)C(N)=O,train,4,0,1,417025 +neg,NEG-C005575,CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C(=O)NCc1cccc(C(=O)N2CCC(CN)CC2)c1,train,6,0,1,498819 +neg,NEG-C005576,CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CCCCN)[C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)O,train,4,0,1,426251 +neg,NEG-C005577,CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(C)=O)C(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(N)=O)C(C)C,train,1,0,1,418626 +neg,NEG-C005579,CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(=O)O,train,4,0,1,556423 +neg,NEG-C005580,CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O,train,22,0,1,425006 +neg,NEG-C005581,CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)O,train,4,0,1,420110 +neg,NEG-C005582,CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C)C(=O)O,train,8,0,1,419068 +neg,NEG-C005585,CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)O,train,6,0,1,425040 +neg,NEG-C005587,CC[C@H](C)[C@H](NC(C)=O)C(=O)NC1CC(c2ccc(C(F)(F)F)cc2)C1,train,8,0,1,266504 +neg,NEG-C005589,CC[C@H](CO)NC(=O)Nc1ccc(S(=O)(=O)NC(C)(C)C)cn1,train,8,0,1,79489 +neg,NEG-C005590,CC[C@H](NC(=O)[C@H](C)NC)C(=O)N1C[C@@H](O)C[C@H]1Cc1c(-c2[nH]c3cc(F)ccc3c2C[C@@H]2C[C@H](O)CN2C(=O)[C@H](CC)NC(=O)[C@H](C)NC)[nH]c2cc(F)ccc12,train,6,0,1,420733 +neg,NEG-C005591,CC[C@H](NC(=O)[C@H](CS(=O)(=O)CC1CC1)N[C@@H](c1ccc(F)cc1)C(F)(F)F)C(=O)C(=O)NC1CC1,train,8,0,1,358584 +neg,NEG-C005592,CC[C@H](NC(=O)c1c(C)c(-c2ccccc2)nc2ccccc12)c1ccccc1,train,5,0,1,384092 +neg,NEG-C005593,CC[C@H](NC(=O)c1c(NS(C)(=O)=O)c(-c2ccccc2)nc2ccccc12)c1ccccc1,train,8,0,1,384597 +neg,NEG-C005595,CC[C@H](Nc1ncnc2nc[nH]c12)c1nc2cccc(F)c2c(=O)n1-c1ccccc1,train,16,0,1,329282 +neg,NEG-C005597,CC[C@H]1NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@@H](C)OC(=O)[C@H](c2ccccc2)NC(=O)[C@@H]2CC(=O)CCN2C(=O)[C@H](Cc2ccc(N(C)C)cc2)N(C)C(=O)[C@@H]2CCCN2C1=O,train,12,0,2,422468 +neg,NEG-C005598,CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cc(-c4cccc(N)c4)nn3)C(=O)O[C@]12C,train,8,0,1,421822 +neg,NEG-C005599,CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](C)C[C@@H](C)C(=O)/C=C/[C@]1(C)O,train,5,0,1,401404 +neg,NEG-C005600,CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cnc(-c4cccnc4)c3)C(=O)O[C@]12C,train,11,0,1,421835 +neg,NEG-C005601,CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)NCCS(=O)(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12,train,6,0,1,497622 +neg,NEG-C005602,CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12,train,7,0,1,390053 +neg,NEG-C005603,CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCOS(=O)(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12,train,8,0,1,383005 +neg,NEG-C005605,CC[C@]1(c2ccccc2)C2=C(CC(C)(C)CC2=O)Nc2[nH]ncc21,train,5,0,1,289222 +neg,NEG-C005607,CCc1[nH]c(-c2ccccc2)nc1C(=O)O,train,8,0,1,24030 +neg,NEG-C005609,CCc1[nH]c(=O)c(C(=O)NC2(CCO)CCOCC2)cc1C,train,7,0,1,152497 +neg,NEG-C005610,CCc1[nH]nc(C(=O)O)c1Cl,train,5,0,1,430042 +neg,NEG-C005612,CCc1[nH]nc(NC(=O)c2cc(C(C)C)oc2C)c1C,train,5,0,1,108220 +neg,NEG-C005613,CCc1c(-c2ccc(C(=O)NC)nc2)cnc(N)c1-c1ccc(O)cc1,train,5,0,1,283070 +neg,NEG-C005614,CCc1c(-c2ccc(F)cc2)nn2c1NC(=O)C2CC(=O)Nc1ccccc1C(=O)OC,train,8,0,1,349826 +neg,NEG-C005615,CCc1c(-c2ccc3[nH]ncc3c2)cnc(N)c1-c1ccc(O)cc1,train,4,0,1,537711 +neg,NEG-C005616,CCc1c(-c2ccccc2)c(-c2ccccc2)nn1-c1ccccc1-c1cccc(OCC(=O)O)c1,train,16,0,1,408298 +neg,NEG-C005617,CCc1c(C#N)c(SCCC(=O)Nc2ccc(F)cc2)nc2c1C(=O)CC(C)(C)C2,train,4,0,1,492225 +neg,NEG-C005618,CCc1c(C#N)c(S[C@@H](C(N)=O)c2ccccc2)nc(N(C)C)c1C#N,train,8,0,1,479300 +neg,NEG-C005619,CCc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccc2n1Cc1ccccc1,train,5,0,1,308831 +neg,NEG-C005621,CCc1c(C(=O)N/N=C/c2ccc(Cl)s2)csc1C,train,8,0,1,507193 +neg,NEG-C005624,CCc1c(C(=O)NCC(C)CC(=O)O)cnn1-c1ccc(F)cc1,train,5,0,1,179361 +neg,NEG-C005625,CCc1c(C(=O)NCCc2ccc(N3CCCCC3)cc2)[nH]c2ccc(Cl)cc12,train,5,0,1,368488 +neg,NEG-C005626,CCc1c(C(=O)NN2C(=O)C3C4CCC(O4)C3C2=O)csc1C,train,8,0,2,135155 +neg,NEG-C005627,CCc1c(C(=O)NNC(=O)C(O)c2cc(F)cc(F)c2)ccc(O)c1C,train,8,0,1,209248 +neg,NEG-C005628,CCc1c(C(=O)NNC(=O)[C@@H](O)c2cc(F)cc(F)c2)ccc(O)c1C,train,8,0,1,209256 +neg,NEG-C005629,CCc1c(C(=O)NNC(=O)[C@H](O)c2cc(F)cc(F)c2)ccc(O)c1C,train,8,0,1,209264 +neg,NEG-C005631,CCc1c(C(=O)NNC(=S)NCC2CCCO2)csc1C,train,8,0,1,511341 +neg,NEG-C005632,CCc1c(C(=O)NNC(=S)NCc2ccccc2)csc1C,train,8,0,1,463031 +neg,NEG-C005634,CCc1c(C(=O)Nc2cccc(-c3nnnn3C)c2)cnn1C(C)(C)C,train,8,0,1,475901 +neg,NEG-C005635,CCc1c(C(=O)Nc2cccc(F)c2)cnn1-c1ccccn1,train,5,0,1,161997 +neg,NEG-C005636,CCc1c(C(=O)O)oc2ccccc12,train,4,0,1,10953 +neg,NEG-C005637,CCc1c(C(=O)OC)ncc2[nH]c3cc(OC)c(OC)cc3c12,train,8,0,1,171626 +neg,NEG-C005638,CCc1c(C)[nH]c(SCC(=O)NC2CCCCC2)nc1=O,train,5,0,1,514997 +neg,NEG-C005639,CCc1c(C)[nH]c(SCCOc2ccc(OC(C)C)cc2)nc1=O,train,5,0,1,230968 +neg,NEG-C005640,CCc1c(C)[nH]c(SCc2ccc(Br)cc2)nc1=O,train,13,0,1,62678 +neg,NEG-C005641,CCc1c(C)[nH]c2c1C(=O)C(CN1CCOCC1)CC2,train,5,0,1,521014 +neg,NEG-C005642,CCc1c(C)c(C#N)c2nc3ccccc3n2c1NCC1CCCO1,train,6,0,1,539437 +neg,NEG-C005643,CCc1c(C)nc(SCC(=O)Nc2nc(-c3ccc(OC)cc3)cs2)[nH]c1=O,train,8,0,1,479506 +neg,NEG-C005644,CCc1c(C)nc2ccccc2c1C(=O)O,train,7,0,1,40724 +neg,NEG-C005646,CCc1c(C)sc(NC(=O)CCCOc2ccc(Cl)cc2C)c1C(N)=O,train,5,0,1,261271 +neg,NEG-C005647,CCc1c(C)sc(NC(=O)Nc2ccc(C)cc2)c1C(N)=O,train,8,0,1,137956 +neg,NEG-C005648,CCc1c(C)sc(NC(=O)c2cccc3ccccc23)c1C#N,train,6,0,1,241855 +neg,NEG-C005649,CCc1c(Cl)c(O)c(Cl)c(O)c1C(=O)O[C@H]1[C@H](O)[C@H](OC)[C@H](OC/C2=C\C=C\C[C@H](O)/C(C)=C/[C@H](CC)[C@@H](O[C@@H]3OC(C)(C)[C@@H](OC(=O)C(C)C)[C@H](O)[C@@H]3O)/C(C)=C/C(C)=C/C[C@@H]([C@@H](C)O)OC2=O)O[C@@H]1C,train,5,0,1,556824 +neg,NEG-C005652,CCc1c(O)cc(O)c(C(=O)c2ccc(OCCN3CCOCC3)c(OC)c2)c1CC(=O)N(CCOC)CCOC,train,6,0,1,406956 +neg,NEG-C005653,CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC,train,5,0,1,331715 +neg,NEG-C005655,CCc1cc(-c2[nH]nc(N)c2-c2nc(C)cs2)c(O)cc1OCc1ccccc1,train,2,0,1,334465 +neg,NEG-C005656,CCc1cc(-c2csc(S(=O)(=O)NCc3ccc(Br)cc3)c2)on1,train,8,0,1,516166 +neg,NEG-C005657,CCc1cc(-c2csc(S(=O)(=O)Nc3ccc(C)cc3Br)c2)on1,train,8,0,1,516174 +neg,NEG-C005659,CCc1cc(=O)n(CC(=O)NCCC2=CCCCC2)c(N)n1,train,1,0,1,152800 +neg,NEG-C005660,CCc1cc(=O)n(CC(=O)Nc2ccc(OC)c(Cl)c2)c(N2CCOCC2)n1,train,5,0,1,535072 +neg,NEG-C005661,CCc1cc(=O)n(CC(=O)Nc2ccccc2C)c(-c2ccncc2)n1,train,5,0,1,283114 +neg,NEG-C005662,CCc1cc(=O)nc(-c2cccc(NC(=O)C3CCCN3)c2)[nH]1,train,8,0,1,180782 +neg,NEG-C005664,CCc1cc(=O)oc2c(C)c(OC(C)C(=O)NC(Cc3c[nH]c4ccc(O)cc34)C(=O)O)ccc12,train,5,0,1,385316 +neg,NEG-C005666,CCc1cc(=O)oc2c(C)c(OC(C)C(=O)N[C@@H](Cc3ccccc3)C(=O)O)ccc12,train,8,0,1,549065 +neg,NEG-C005668,CCc1cc(=O)oc2c(C)c(OCC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)ccc12,train,8,0,1,375797 +neg,NEG-C005670,CCc1cc(=O)oc2cc(OC(C)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)ccc12,train,5,0,1,375792 +neg,NEG-C005671,CCc1cc(=O)oc2cc(OCC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)ccc12,train,7,0,1,363820 +neg,NEG-C005672,CCc1cc(C(=N)S)ccn1,train,7,0,1,435178 +neg,NEG-C005673,CCc1cc(C(=O)Cc2nc3ccccc3n2C)c(O)cc1O,train,5,0,1,210199 +neg,NEG-C005674,CCc1cc(C(=O)N(CC(=O)NC)CC2CCC2)cn(C)c1=O,train,5,0,1,194391 +neg,NEG-C005675,CCc1cc(C(=O)N(CC)CCC(=O)O)n(C)n1,train,5,0,1,32094 +neg,NEG-C005676,CCc1cc(C(=O)N/N=C/c2c(C)[nH]c3ccccc23)cs1,train,16,0,1,168312 +neg,NEG-C005679,CCc1cc(C(=O)NC(CC)C(O)c2c(F)cccc2F)cc(=O)[nH]1,train,8,0,1,216387 +neg,NEG-C005680,CCc1cc(C(=O)NC2CCN(c3ccccc3F)C2)cc(=O)[nH]1,train,5,0,1,216665 +neg,NEG-C005682,CCc1cc(C(=O)NNC(=S)NCc2ccccc2)cs1,train,8,0,1,97126 +neg,NEG-C005684,CCc1cc(C(=O)Nc2ccc3c(c2)OC2(CCCC2)O3)cc(=O)[nH]1,train,7,0,1,252911 +neg,NEG-C005686,CCc1cc(C(=O)O)cc(=O)[nH]1,train,5,0,1,438987 +neg,NEG-C005687,CCc1cc(C(=O)O)cn(C)c1=O,train,5,0,1,440523 +neg,NEG-C005688,CCc1cc(C(=O)O)n[nH]1,train,5,0,1,430349 +neg,NEG-C005689,CCc1cc(C(c2ccc(Cl)cc2)N2CCN(CCO)CC2)c(NC(=O)c2ccccc2)s1,train,5,0,1,387094 +neg,NEG-C005690,CCc1cc(CC[C@]2(C3CCCC3)CC(O)=C(Cc3nc4nc(C)cc(C)n4n3)C(=O)O2)cc(CC)n1,train,8,0,1,403818 +neg,NEG-C005692,CCc1cc(CNS(=O)(=O)c2cn3c(n2)CCCC3)[nH]n1,train,5,0,1,50561 +neg,NEG-C005693,CCc1cc(N2CCC(NCc3ccc4nc[nH]c4c3)CC2)ncn1,train,5,0,1,265922 +neg,NEG-C005695,CCc1cc(N2CCC(n3c(=O)[nH]c4cccnc43)CC2)ncn1,train,4,0,1,525075 +neg,NEG-C005696,CCc1cc(N2CCN(c3ccc(C(=O)O)cn3)CC2)ccn1,train,4,0,1,180811 +neg,NEG-C005697,CCc1cc(N2CCN(c3ncnc4nc[nH]c34)CC2)ncn1,train,8,0,1,101457 +neg,NEG-C005700,CCc1cc(NC(=O)N2CCCC(C(N)=O)C2)c2ccccc2n1,train,8,0,1,225183 +neg,NEG-C005701,CCc1cc(NC(=O)N2CCCC2Cc2cccc(OC)c2)n(C)n1,train,5,0,1,268939 +neg,NEG-C005703,CCc1cc(NC2CCCN(c3ccccc3F)C2=O)n2ncnc2n1,train,5,0,1,213361 +neg,NEG-C005704,CCc1cc(NC2CCN(CC(=O)NC)CC2)nc(-c2ccncc2)n1,train,4,0,1,269423 +neg,NEG-C005705,CCc1cc(NCc2ccc(S(C)(=O)=O)nc2)ncn1,train,8,0,1,45942 +neg,NEG-C005706,CCc1cc(Nc2cc(-n3ccnc3)ncn2)ccc1F,train,8,0,1,87753 +neg,NEG-C005707,CCc1cc(Nc2ccc(F)cc2)n2ncnc2n1,train,4,0,1,38308 +neg,NEG-C005708,CCc1cc(Nc2ccc(S(C)(=O)=O)cc2)nc(C2CC2)n1,train,4,0,1,138048 +neg,NEG-C005709,CCc1cc(O)c(C)c(O)c1C=O,train,8,0,1,502796 +neg,NEG-C005710,CCc1cc(O)c(Oc2ccc(C(N)=O)cc2F)cc1F,train,5,0,1,85587 +neg,NEG-C005711,CCc1cc(S(=O)(=O)Nc2ncnn2-c2ncccn2)ccc1Br,train,5,0,1,58648 +neg,NEG-C005712,CCc1cc2c(=O)[nH]c(CNc3cccc(Cl)c3)nc2s1,train,11,0,2,86949 +neg,NEG-C005713,CCc1cc2c(=O)c(-c3ccc(F)cc3)c(C(F)(F)F)oc2cc1OCC(=O)O,train,8,0,1,274077 +neg,NEG-C005714,CCc1cc2c(=O)c(-c3nc4ccccc4s3)coc2cc1O,train,12,0,2,199462 +neg,NEG-C005716,CCc1cc2c(N3CC(C)C(C(=O)O)C3)ncnc2s1,train,5,0,1,68798 +neg,NEG-C005718,CCc1cc2c(NCc3ccc(-n4cncn4)cc3)ncnc2s1,train,5,0,1,165688 +neg,NEG-C005719,CCc1cc2c(Nc3ccc(CN4CCCC4=O)cc3)ncnc2s1,train,7,0,1,254307 +neg,NEG-C005720,CCc1cc2c(Nc3cnn(C)c3C(F)F)ncnc2s1,train,8,0,1,39732 +neg,NEG-C005721,CCc1cc2c(cc1-c1cccc(S(=O)(=O)F)c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O,train,8,0,1,390700 +neg,NEG-C005722,CCc1cc2c(cc1-c1cnn(CC(=O)N(C)C)c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O,train,8,0,1,398250 +neg,NEG-C005723,CCc1cc2c(cc1CC)CC(NC[C@H](O)c1ccc(O)c3[nH]c(=O)ccc13)C2,train,29,0,1,368630 +neg,NEG-C005724,CCc1cc2c(cc1N1CCC(N3CCOCC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O,train,24,0,1,406259 +neg,NEG-C005726,CCc1ccc(-c2cc(C(=O)N3CCCN(c4cc(=O)n(C(C)C)c(=O)n4C(C)C)CC3)[nH]n2)cc1,train,8,0,1,395859 +neg,NEG-C005728,CCc1ccc(-c2csc(NC(=O)C3CC4CCC3C4)n2)cc1,train,5,0,1,259478 +neg,NEG-C005729,CCc1ccc(-c2csc(Nc3ccc(S(=O)(=O)Nc4cc(OC)nc(OC)n4)cc3)n2)cc1,train,7,0,1,547035 +neg,NEG-C005730,CCc1ccc(/C(C)=N/NC(=O)C(O)c2ccccc2)s1,train,5,0,1,134709 +neg,NEG-C005732,CCc1ccc(/C=N/NC(=O)c2ccc(OC3CCCC3)cc2)s1,train,4,0,1,534740 +neg,NEG-C005733,CCc1ccc(C(=O)COc2ccc(CC3SC(=O)NC3=O)cc2)nc1,train,8,0,1,246661 +neg,NEG-C005734,CCc1ccc(C(=O)N(CCC(=O)O)C(C)C)cc1,train,4,0,1,109345 +neg,NEG-C005735,CCc1ccc(C(=O)N2CCCN(CC(=O)O)CC2)s1,train,5,0,1,75301 +neg,NEG-C005736,CCc1ccc(C(=O)NC(=S)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1,train,5,0,1,522745 +neg,NEG-C005737,CCc1ccc(C(=O)NCCNC(=O)c2cccs2)cc1,train,6,0,1,134635 +neg,NEG-C005738,CCc1ccc(C(=O)NCCNc2cc(-n3cccn3)ncn2)cc1,train,8,0,1,474446 +neg,NEG-C005739,CCc1ccc(C(=O)NCCn2cnc(C(=O)O)c2)s1,train,5,0,1,43586 +neg,NEG-C005740,CCc1ccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)cc1,train,8,0,1,546246 +neg,NEG-C005741,CCc1ccc(C(=O)Nc2cc(-c3ccn[nH]3)sc2C)cc1,train,8,0,1,168410 +neg,NEG-C005743,CCc1ccc(C(=O)Nc2cccc(NC(=O)c3ccc(CC)cc3)n2)cc1,train,4,0,1,546985 +neg,NEG-C005744,CCc1ccc(C(=O)Nc2cccc(NC(=O)c3ccco3)c2)cc1,train,8,0,1,277908 +neg,NEG-C005745,CCc1ccc(C(=O)O)cc1C#N,train,4,0,1,9606 +neg,NEG-C005749,CCc1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1,train,23,0,1,252829 +neg,NEG-C005750,CCc1ccc(CN(C(C)=O)c2nc3nc(C)c(C)c(=O)n3[nH]2)cc1,train,8,0,1,474970 +neg,NEG-C005751,CCc1ccc(CNC(=O)CC2CCN(C(=O)c3[nH]c(C)c(C)c3C)CC2)cc1,train,5,0,1,371788 +neg,NEG-C005753,CCc1ccc(N2CC(C(=O)Nc3cc(C)on3)CC2=O)cc1,train,8,0,1,175682 +neg,NEG-C005754,CCc1ccc(NC(=O)C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C(=O)O)cc1,train,8,0,1,495628 +neg,NEG-C005755,CCc1ccc(NC(=O)Cn2c(C(C)C)nc3cc4c(cc32)OCCO4)cc1,train,5,0,1,339527 +neg,NEG-C005756,CCc1ccc(NC(=O)Cn2cnc3onc(C)c3c2=O)cc1,train,8,0,1,128280 +neg,NEG-C005757,CCc1ccc(NC(=O)N2CCC3(C2)NC(=O)N(C(C)C)C3=O)cc1F,train,6,0,1,475784 +neg,NEG-C005758,CCc1ccc(NC(=O)N2CCCC2C(C#N)c2ccccc2)cc1,train,5,0,1,315490 +neg,NEG-C005759,CCc1ccc(NC(=O)N2CCN(c3cnn4c(CC)nnc4c3)CC2)cc1,train,8,0,1,295737 +neg,NEG-C005760,CCc1ccc(NC(=O)N2CCc3nc4cc(-c5ccccc5Cl)[nH]n4c(=O)c3C2)cc1,train,8,0,1,363458 +neg,NEG-C005761,CCc1ccc(NC(=O)NCc2cn(C)c(=O)[nH]c2=O)cc1C,train,8,0,1,143544 +neg,NEG-C005762,CCc1ccc(NC(=O)Nc2cnn(CC3CCCO3)c2)cc1F,train,5,0,1,182720 +neg,NEG-C005763,CCc1ccc(NC(=O)c2ccc(=O)n(CCN3CCCC3)c2)cc1,train,8,0,1,294930 +neg,NEG-C005764,CCc1ccc(NC(=O)c2ccc3c(c2)CCN3S(C)(=O)=O)cc1,train,8,0,1,217710 +neg,NEG-C005765,CCc1ccc(NC(=O)c2sc(-c3cccn3CC)nc2C)cc1,train,4,0,1,256628 +neg,NEG-C005766,CCc1ccc(NC2CC(=O)N(c3ccc(Cl)cc3C)C2=O)cc1,train,5,0,1,248184 +neg,NEG-C005767,CCc1ccc(NS(=O)(=O)c2cc(-c3ccn[nH]3)sc2C)cc1,train,8,0,1,130876 +neg,NEG-C005768,CCc1ccc(Nc2ncnc3c2cnn3Cc2ccc(C)cc2)cc1,train,5,0,1,311522 +neg,NEG-C005770,CCc1ccc(O)c(C(=O)NC2CCN(c3nccn3C)CC2)c1,train,7,0,1,476271 +neg,NEG-C005771,CCc1ccc(O)c(NC(=O)CC(C)C2CCCNC2)c1,train,8,0,1,195497 +neg,NEG-C005772,CCc1ccc(O)c(NC(=O)CCc2nc(C)no2)c1,train,8,0,1,68946 +neg,NEG-C005773,CCc1ccc(O)c(NS(=O)(=O)c2c(C)nn(C)c2C)c1,train,8,0,1,73683 +neg,NEG-C005774,CCc1ccc(O)c(O)c1,train,5,0,1,435222 +neg,NEG-C005776,CCc1ccc(OCC(=O)NNC(=O)c2cc(C)[nH]n2)cc1,train,8,0,1,100685 +neg,NEG-C005777,CCc1ccc(OCC(=O)Nc2ccc(F)c([N+](=O)[O-])c2)cc1,train,8,0,1,123535 +neg,NEG-C005778,CCc1ccc(OCCCNS(=O)(=O)c2ccc(C3CNC(=O)C3)cc2)cc1,train,8,0,1,488138 +neg,NEG-C005780,CCc1ccc(S(=O)(=O)N[C@@H](C)c2cccnc2)cc1C(=O)O,train,8,0,1,135080 +neg,NEG-C005781,CCc1ccc(S(=O)(=O)Nc2cc(-c3cccs3)nn2-c2ccccc2)cc1,train,5,0,1,307180 +neg,NEG-C005782,CCc1ccc(S(=O)(=O)Nc2cc3c(C(=O)O)c(C)oc3c3ccccc23)cc1,train,8,0,1,330945 +neg,NEG-C005783,CCc1ccc(S(=O)(=O)Nc2ccc3c(c2)oc(=O)n3C)cc1,train,8,0,1,127633 +neg,NEG-C005784,CCc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCCc2c[nH]c3ccccc23)cc1,train,5,0,1,340944 +neg,NEG-C005785,CCc1ccc(S(C)(=O)=O)cc1C(=O)Nc1cc(C2CCOCC2)[nH]n1,train,8,0,1,228634 +neg,NEG-C005786,CCc1ccc2[nH]c(C)c(CN3CCCCC3CC)c(=O)c2c1,train,5,0,1,298696 +neg,NEG-C005787,CCc1ccc2nc(-c3cccc(OC)c3)cc(C(=O)NCc3ccco3)c2c1,train,8,0,1,548701 +neg,NEG-C005788,CCc1ccc2occ(C(=O)NC3CCCN(c4cc(N5CCOCC5)ncn4)C3)c2c1,train,5,0,1,369539 +neg,NEG-C005789,CCc1cccc(-n2nnnc2N2CCN(C(=O)Nc3ccc(C)c(F)c3)CC2)c1,train,5,0,1,487655 +neg,NEG-C005792,CCc1cccc(C)c1NC(=O)COc1ccccc1C(=O)Nc1ccc(C#N)cc1,train,8,0,1,375049 +neg,NEG-C005793,CCc1cccc(C)c1NC(=O)CSc1nnc(CNC(=O)c2cccc(C)c2)n1C,train,8,0,1,357140 +neg,NEG-C005794,CCc1cccc(C)c1NC(=O)CSc1nnc(N)s1,train,5,0,1,507845 +neg,NEG-C005796,CCc1cccc(C)c1Nc1c(-c2ccccc2O)nc2cnccn12,train,8,0,1,308938 +neg,NEG-C005797,CCc1cccc(CC(=O)NC[C@H]2CNC[C@@H]2c2cncn2C)c1,train,5,0,1,268683 +neg,NEG-C005798,CCc1cccc(CC)c1NC(=O)CCc1ccc(S(=O)(=O)NC(C)(C)C)cc1,train,6,0,1,360002 +neg,NEG-C005799,CCc1cccc(CC)c1NC(=O)COC(=O)C1C2CC3OC(=O)C1C3C2,train,5,0,1,321073 +neg,NEG-C005800,CCc1cccc(CC)c1NC(=O)Cn1cnc2scc(-c3ccc(OC)cc3)c2c1=O,train,8,0,1,376687 +neg,NEG-C005801,CCc1cccc(CC)c1NC(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2C1,train,8,0,1,553163 +neg,NEG-C005802,CCc1cccc(CC)c1NC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC(F)(F)F)nc1-2,train,1,0,1,555258 +neg,NEG-C005803,CCc1cccc(NC(=O)Cc2nnc(-c3cnccn3)o2)c1,train,16,0,2,461829 +neg,NEG-C005804,CCc1cccc(NC(=O)N2CCc3nc4cc(-c5ccccc5)[nH]n4c(=O)c3C2)c1,train,8,0,1,364858 +neg,NEG-C005805,CCc1cccc(NS(=O)(=O)c2c[nH]c3ncccc23)c1,train,8,0,1,90556 +neg,NEG-C005806,CCc1cccc(OCC(=O)Nc2cccc(C(=O)N3CCCCC3)c2)c1,train,5,0,1,340836 +neg,NEG-C005807,CCc1cccc2c(C3CCN(c4ncccc4C(=O)N(C)C)CC3)c[nH]c12,train,5,0,1,357820 +neg,NEG-C005809,CCc1cccc2c(CC(=O)N3C[C@@H](OC)C[C@@H]3c3nnc(C)o3)c[nH]c12,train,8,0,1,293254 +neg,NEG-C005812,CCc1cccc2c1c(O)c(C(=O)N(CC)c1ccccc1)c(=O)n2C,train,5,0,1,313141 +neg,NEG-C005813,CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)NCC1CC(=O)N(Cc2ccccc2)C1)OCC3,train,5,0,1,403384 +neg,NEG-C005815,CCc1cccc2sc(NC(=O)C3COc4ccccc4O3)nc12,train,5,0,1,204279 +neg,NEG-C005816,CCc1cccc2sc(NC(=O)c3ccc(Cl)s3)nc12,train,8,0,1,56260 +neg,NEG-C005817,CCc1ccccc1-n1nnnc1SCC(=O)NCCc1c[nH]c2cc(OC)ccc12,train,10,0,1,338439 +neg,NEG-C005818,CCc1ccccc1C(=O)N1CCC(OC)(C(=O)O)C1,train,8,0,1,104738 +neg,NEG-C005819,CCc1ccccc1CC(=O)NC1CCOC2(C1)CC(C(=O)O)C2,train,5,0,1,267938 +neg,NEG-C005820,CCc1ccccc1N1CC(C(=O)Nc2ccc(CC(=O)N(C)C)cc2)CC1=O,train,8,0,1,547456 +neg,NEG-C005824,CCc1ccccc1NC(=O)C1CCCCN1S(=O)(=O)c1ccc2c(c1)nnn2CCOC,train,6,0,1,359020 +neg,NEG-C005825,CCc1ccccc1NC(=O)CC(NCC1CCCO1)C(=O)O,train,16,0,1,192919 +neg,NEG-C005826,CCc1ccccc1NC(=O)COc1nc(C)nc2ccccc12,train,5,0,1,249204 +neg,NEG-C005827,CCc1ccccc1NC(=O)CSCC(=O)Nc1ccc(C)cc1,train,8,0,1,534744 +neg,NEG-C005828,CCc1ccccc1NC(=O)Cc1csc(Nc2ccccn2)n1,train,5,0,1,211803 +neg,NEG-C005829,CCc1ccccc1NC(=O)Cn1nc2n(C)c(=O)c3c(c(-c4ccccc4)cn3C)n2c1=O,train,5,0,1,376128 +neg,NEG-C005830,CCc1ccccc1NC(=O)NC1CC(=O)N(c2ccc(OC)c(OC)c2)C1,train,5,0,1,320136 +neg,NEG-C005833,CCc1ccccc1NC(=O)c1ccnc2ccc(OC)cc12,train,5,0,1,246011 +neg,NEG-C005834,CCc1ccccc1NS(=O)(=O)c1cc(-c2nc(C)cs2)sc1C,train,7,0,1,171427 +neg,NEG-C005837,CCc1ccccc1S(=O)(=O)N1CCc2nc3cc[nH]n3c(=O)c2C1,train,8,0,1,172650 +neg,NEG-C005838,CCc1ccccc1S(=O)(=O)NC(CC1CCOC1)C(=O)O,train,8,0,1,109714 +neg,NEG-C005839,CCc1ccccc1S(=O)(=O)Nc1nnc(C(C)(C)C)o1,train,8,0,1,73691 +neg,NEG-C005842,CCc1cnc(C2=NC(C)(C(C)C)C(=O)N2)c(C(=O)O)c1,train,5,0,1,103212 +neg,NEG-C005843,CCc1cncc(C(=O)NC2CCCN(c3cc(C)nn3C)C2)c1,train,4,0,1,233520 +neg,NEG-C005844,CCc1cnccc1C(=O)NC[C@H]1CC[C@@H](c2ncn[nH]2)O1,train,8,0,1,103747 +neg,NEG-C005845,CCc1cnccc1CNC(=O)C1CC(O)CN1C(=O)Cc1ccccc1F,train,8,0,1,317196 +neg,NEG-C005847,CCc1cnn2c(NCc3ccc[n+]([O-])c3)cc(N3CCCC[C@H]3CCO)nc12,train,7,0,1,324587 +neg,NEG-C005848,CCc1cnn2c(NCc3cccnc3)cc(N3CCCC[C@H]3CCO)nc12,train,2,0,1,324474 +neg,NEG-C005849,CCc1csc(-c2ccc(S(=O)(=O)NC(CC)c3cccs3)s2)n1,train,5,0,1,134861 +neg,NEG-C005850,CCc1n[nH]c(=O)c(C(=O)Nc2ccc(C(=O)O)cc2)c1CC,train,5,0,1,131171 +neg,NEG-C005851,CCc1n[nH]c(C(=O)N2CCCCCC2)c1Cl,train,4,0,1,31133 +neg,NEG-C005852,CCc1n[nH]c(C(=O)N2C[C@H](NC(=O)CCc3cn[nH]c3)[C@@H](c3cnn(C)c3)C2)c1Cl,train,8,0,1,294469 +neg,NEG-C005853,CCc1n[nH]c(CNC(=O)NC2(C)CCCC2)n1,train,5,0,1,33090 +neg,NEG-C005856,CCc1nc(-c2ccc(Cl)c(F)c2)nn1CC(=O)NCc1cc(Cl)cc(Cl)c1,train,8,0,1,532687 +neg,NEG-C005857,CCc1nc(-c2cccc(-c3noc(CNS(=O)(=O)c4ccccc4)n3)c2)cs1,train,5,0,1,278366 +neg,NEG-C005858,CCc1nc(-c2ccccc2NC(=O)C(C)Oc2ccccc2F)n[nH]1,train,8,0,1,248844 +neg,NEG-C005860,CCc1nc(-c2csc(S(=O)(=O)N3CCCC(C(=O)Nc4ccc(F)c(Cl)c4)C3)c2)no1,train,8,0,1,538198 +neg,NEG-C005861,CCc1nc(-n2cccc2)sc1C(=O)NCc1ccccc1Cl,train,4,0,1,163456 +neg,NEG-C005863,CCc1nc(C#N)c(N/N=C/c2cccc(Oc3ccccc3)c2)o1,train,5,0,1,242002 +neg,NEG-C005865,CCc1nc(C(C)NC(=O)NC2CCCc3cn[nH]c32)n[nH]1,train,5,0,1,77405 +neg,NEG-C005869,CCc1nc(C)c(C(=O)O)o1,train,5,0,1,434582 +neg,NEG-C005871,CCc1nc(C)cn1S(=O)(=O)c1ccc(NC(C)=O)cc1,train,8,0,1,69174 +neg,NEG-C005872,CCc1nc(C2CCN(C(=O)c3ccc(OC)nc3OC)CC2)n[nH]1,train,8,0,1,191410 +neg,NEG-C005873,CCc1nc(C2CN(C(=O)c3ccc(OC)cc3)Cc3cn[nH]c32)n[nH]1,train,5,0,1,219683 +neg,NEG-C005875,CCc1nc(N2CC3CN(C(=O)C4CC=CCC4)CC3C2)[nH]c(=O)c1F,train,5,0,1,266626 +neg,NEG-C005876,CCc1nc(N2CC3CN(C(=O)c4cncc(Br)c4)CC3C2)[nH]c(=O)c1F,train,6,0,1,212227 +neg,NEG-C005878,CCc1nc(NC(=O)NCC2CCCO2)sc1C,train,5,0,1,32028 +neg,NEG-C005879,CCc1nc(NS(=O)(=O)c2cc(C)ccc2C)no1,train,5,0,1,27768 +neg,NEG-C005881,CCc1nc(OCC(=O)Nc2cccc(C(C)=O)c2)c2ccccc2n1,train,8,0,1,280280 +neg,NEG-C005882,CCc1nc2c(C)nc(C)cc2n1-c1ccc(CCNC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1,train,8,0,1,386924 +neg,NEG-C005883,CCc1nc2c(NC(=O)NCCc3ccccc3)cccn2n1,train,8,0,1,176917 +neg,NEG-C005884,CCc1nc2c(NC(=O)NCc3ccc(F)cc3)cccn2n1,train,7,0,1,126730 +neg,NEG-C005885,CCc1nc2cc(-c3noc(-c4cccc5[nH]ccc45)n3)ccc2o1,train,4,0,1,477705 +neg,NEG-C005886,CCc1nc2ccc(Cl)cn2c1C(=O)NCc1ccc(N2CCC(c3ccc(OC(F)(F)F)cc3)CC2)cc1,train,3,0,1,402198 +neg,NEG-C005887,CCc1nc2ccc(Cl)cn2c1C(=O)Nc1ccc(F)c(NC(N)=O)c1,train,5,0,1,161065 +neg,NEG-C005889,CCc1nc2ccccc2c(C(=O)Nc2ccc(F)cc2)c1C,train,8,0,1,243392 +neg,NEG-C005893,CCc1nc2sc(C(c3ccc(F)c(F)c3)N3CCN(c4ccc(F)cc4)CC3)c(O)n2n1,train,5,0,1,350682 +neg,NEG-C005894,CCc1nc2sc(C(c3cccc(Br)c3)N3CCN(C)CC3)c(O)n2n1,train,8,0,1,223262 +neg,NEG-C005895,CCc1nc2sc(C(c3ccco3)N3CCCC(C)C3)c(O)n2n1,train,8,0,1,188241 +neg,NEG-C005896,CCc1nc2sc(C(c3ccco3)N3CCN(c4ccccc4F)CC3)c(O)n2n1,train,8,0,1,312854 +neg,NEG-C005897,CCc1nc2sc(C)cn2c1C(=O)O,train,8,0,1,439477 +neg,NEG-C005898,CCc1ncc(C(=O)O)[nH]1,train,3,0,1,430359 +neg,NEG-C005899,CCc1ncc(NC(=O)N2CCC(Cc3ccc(F)cc3)C2)cn1,train,8,0,1,530287 +neg,NEG-C005900,CCc1ncnc(N(C)CC2CCN(C(=O)c3[nH]c4ccccc4c3OC)CC2)c1F,train,1,0,1,357565 +neg,NEG-C005901,CCc1ncnc(N(C)CC2CCN(c3ncnc4nc[nH]c34)CC2)c1F,train,6,0,1,475819 +neg,NEG-C005903,CCc1ncnc(N2CCN(c3ncnc4cc[nH]c34)CC2)c1F,train,8,0,1,134291 +neg,NEG-C005905,CCc1ncncc1C(=O)Nc1cc(C(F)(F)F)c[nH]c1=O,train,8,0,1,36762 +neg,NEG-C005906,CCc1ncoc1C(=O)O,train,5,0,1,557607 +neg,NEG-C005907,CCc1ncsc1C(=O)O,train,5,0,1,430191 +neg,NEG-C005908,CCc1nn(-c2cc(Nc3c(F)cccc3F)ncn2)c(N)c1C#N,train,8,0,1,118903 +neg,NEG-C005910,CCc1nn(C)c(CC)c1S(=O)(=O)NC(C(=O)O)c1cccc(C)c1,train,5,0,1,190531 +neg,NEG-C005912,CCc1nn(C)c2n[nH]c(NC(=O)c3ccc(C)cc3)c12,train,8,0,1,97241 +neg,NEG-C005913,CCc1nn(C)cc1C(=O)NC1c2ccccc2CC1O,train,8,0,1,137736 +neg,NEG-C005914,CCc1nn(C)cc1C(=O)N[C@H]1CCC(=O)N[C@@H]1c1ccccc1,train,5,0,1,225110 +neg,NEG-C005916,CCc1nn(C)cc1NC(=O)Cn1c(-c2ccc(F)cc2)c(C)sc1=O,train,8,0,1,213271 +neg,NEG-C005918,CCc1nn(C)cc1NC(=O)NCC1(O)CCCCC1,train,8,0,1,79262 +neg,NEG-C005919,CCc1nn(C)cc1NC(=O)NCc1cc(C(F)(F)F)nn1C,train,8,0,1,452079 +neg,NEG-C005924,CCc1nn2c(CNS(=O)(=O)Cc3ccc(C)c(C)c3)c(-c3ccccc3)nc2s1,train,4,0,1,338099 +neg,NEG-C005925,CCc1nn2c(NCCOCCO)cc(C)nc2c1-c1ccccc1,train,5,0,1,265238 +neg,NEG-C005926,CCc1nn2c(c1-c1ccc(C)c(S(=O)(=O)N3CCCCCC3)c1)NC(=O)CCC2=O,train,4,0,1,343495 +neg,NEG-C005928,CCc1nnc(-c2cc(NC(=O)C3CCN(C(C)=O)CC3)c(C)s2)o1,train,8,0,1,188731 +neg,NEG-C005929,CCc1nnc(-c2cc(NS(=O)(=O)CC)c(C)s2)o1,train,5,0,1,16489 +neg,NEG-C005933,CCc1nnc(-c2cccc(OCC(=O)Nc3ccccc3C)c2)o1,train,5,0,1,533601 +neg,NEG-C005934,CCc1nnc(-c2cccc(S(=O)(=O)NCc3ccccc3)c2)o1,train,8,0,1,167849 +neg,NEG-C005935,CCc1nnc(C2CCN(c3ncnc4nc[nH]c34)CC2)s1,train,5,0,1,69883 +neg,NEG-C005936,CCc1nnc(NC(=O)C2CC(=O)N(c3cccc(C)c3)C2)s1,train,8,0,1,135526 +neg,NEG-C005938,CCc1nnc(NC(=O)CN2C(=O)C3CCCCC3C2=O)s1,train,8,0,1,72389 +neg,NEG-C005942,CCc1nnc(NC(=O)N(C)C(C)c2cccs2)s1,train,5,0,1,450499 +neg,NEG-C005943,CCc1nnc(NC(=O)NC2(c3ccc(F)cc3)CCOCC2)s1,train,8,0,1,518742 +neg,NEG-C005944,CCc1nnc(NC(=O)c2ccc(-c3ccccc3Cl)o2)s1,train,8,0,1,456011 +neg,NEG-C005945,CCc1nnc(NC(=O)c2ccc(F)nc2)s1,train,8,0,1,9097 +neg,NEG-C005946,CCc1nnc(NC(=O)c2ccc(Oc3ccccc3)cc2)s1,train,4,0,1,162231 +neg,NEG-C005947,CCc1nnc(NC(=O)c2ccc3c(c2)C(=O)N(C(C)(C)C)C3=O)s1,train,8,0,1,172634 +neg,NEG-C005948,CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3nn(CC)cc3Cl)cc2)s1,train,5,0,1,129957 +neg,NEG-C005949,CCc1nnc(SCC(=O)Nc2cc(Cl)cc(Cl)c2)n1N,train,5,0,1,24944 +neg,NEG-C005950,CCc1nnc(SCC(=O)Nc2cccc(Br)c2)o1,train,8,0,1,449161 +neg,NEG-C005952,CCc1nnc2sc(-c3ccc(NC(=O)c4cc(OC)c(OC)c(OC)c4)cc3)nn12,train,8,0,1,311743 +neg,NEG-C005954,CCc1nnsc1C(=O)N1CCC[C@H](C(=O)O)C1,train,5,0,1,16449 +neg,NEG-C005956,CCc1noc(C)c1C(=O)Nc1nc(-c2cccc(Cl)c2)c(C)s1,train,8,0,1,163421 +neg,NEG-C005958,CCc1noc(C2(NC(=O)c3cc(-c4ccccc4)n[nH]3)CCCCC2)n1,train,8,0,1,290521 +neg,NEG-C005959,CCc1noc(NC(C)=O)c1-c1ccc(C)c(S(=O)(=O)N2CCCc3ccccc32)c1,train,8,0,1,547203 +neg,NEG-C005961,CCc1noc(NC(C)=O)c1-c1ccc(OC)c(S(=O)(=O)N2CC=C(c3ccccc3)CC2)c1,train,8,0,1,378307 +neg,NEG-C005962,CCc1noc(NC(C)=O)c1-c1ccc(OC)c(S(=O)(=O)N2CCC(C)CC2)c1,train,8,0,1,484614 +neg,NEG-C005963,CCc1noc(NC(C)=O)c1-c1ccc(OC)c(S(=O)(=O)NC2CCCCCC2)c1,train,9,0,1,543840 +neg,NEG-C005964,CCc1noc2nc(C)n(CC(=O)NCCC3=CCCCC3)c(=O)c12,train,8,0,1,231793 +neg,NEG-C005965,CCc1nocc1C(=O)O,train,4,0,1,557598 +neg,NEG-C005969,CCc1oc(-c2ccccc2)cc1C(=O)Nc1ccc(OC)cc1,train,5,0,1,280867 +neg,NEG-C005970,CCc1oc2ccccc2c1C(=O)c1cc(Br)c(O)c(Br)c1,train,16,0,1,156286 +neg,NEG-C005971,CCc1onc(-c2ccccc2)c1C(=O)O,train,8,0,1,23153 +neg,NEG-C005973,CCc1onc(C)c1C(=O)O,train,5,0,1,434601 +neg,NEG-C005974,CCc1onc(C)c1NC(=O)N1CCc2ccc(O)cc2C1,train,8,0,1,138295 +neg,NEG-C005975,CCc1onc(C)c1NC(=O)NC(C)c1cc(C)cc(C)c1,train,5,0,1,470206 +neg,NEG-C005976,CCc1onc(C)c1NC(=O)NC(C)c1ncc(C)s1,train,8,0,1,49289 +neg,NEG-C005977,CCc1onc(C)c1NC(=O)NCC1CCc2ccccc2CC1,train,5,0,1,266742 +neg,NEG-C005981,CCc1sc(C(=O)NC(C)c2ncn[nH]2)cc1C,train,8,0,1,29830 +neg,NEG-C005982,CCc1sc(C(=O)NCc2nc(C)c(C(=O)O)s2)cc1C,train,5,0,1,66622 +neg,NEG-C005984,CCn1/c(=N\N=c2\sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21,train,5,0,1,211753 +neg,NEG-C005985,CCn1[nH]c(C(=O)O)cc1=O,train,8,0,1,430714 +neg,NEG-C005987,CCn1c(=O)[nH]c2cc(C(=O)N(C)C3CCN(C4CCN(C)CC4)C3)ccc2c1=O,train,6,0,1,546467 +neg,NEG-C005988,CCn1c(=O)[nH]c2cc(C(=O)N3CCC(C(=O)Nc4ccc5c(c4)OCO5)CC3)ccc2c1=O,train,5,0,1,365803 +neg,NEG-C005989,CCn1c(=O)[nH]c2cc(C(=O)Nc3ccc(C(=O)NCc4ccc(F)cc4)cc3)ccc2c1=O,train,4,0,1,550155 +neg,NEG-C005991,CCn1c(=O)[nH]c2cc(C(=O)O)ccc21,train,5,0,1,523 +neg,NEG-C005992,CCn1c(=O)[nH]c2ccc(C(=O)O)cc21,train,5,0,1,546 +neg,NEG-C005994,CCn1c(=O)c(-c2nc(-c3cccs3)no2)c(O)c2ccccc21,train,3,0,1,158041 +neg,NEG-C005995,CCn1c(=O)c(=O)[nH]c2cc(C(=O)NCC3CN(C)CCO3)ccc21,train,5,0,1,525952 +neg,NEG-C005998,CCn1c(=O)n(CC(=O)O)c2ccccc21,train,5,0,1,13248 +neg,NEG-C005999,CCn1c(=O)n(CC)c2cc(NC3=C(C(N)=O)S(=O)(=O)c4ccccc43)ccc21,train,5,0,1,283463 +neg,NEG-C006000,CCn1c(=S)[nH]c2scc(-c3ccc(C)cc3)c2c1=O,train,6,0,1,88138 +neg,NEG-C006001,CCn1c(C(=O)NCCc2c[nH]c3ccccc23)cc2cc(S(=O)(=O)N(C)C)ccc21,train,8,0,1,492604 +neg,NEG-C006003,CCn1c(C)nnc1CN1CCCCC1CS(N)(=O)=O,train,5,0,1,33871 +neg,NEG-C006005,CCn1c(CCc2ccccc2NS(=O)(=O)c2cc(F)ccc2F)nc2ccccc21,train,4,0,1,349742 +neg,NEG-C006007,CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)c1ccccc1,train,5,0,1,313858 +neg,NEG-C006008,CCn1c(CNc2ccc(Cl)cc2)nnc1SCC#N,train,8,0,1,451402 +neg,NEG-C006011,CCn1c(N)c(C(=O)NC)c(=O)c2ccc(C#C[C@@](C)(O)COC)nc21,train,8,0,1,226041 +neg,NEG-C006012,CCn1c(N2CCC(c3nc(C(C)C)no3)CC2)nc2cc(C(=O)O)cnc21,train,5,0,1,266055 +neg,NEG-C006014,CCn1c(NC(=O)COc2ccc(F)cc2F)nc2ccccc21,train,4,0,1,161618 +neg,NEG-C006015,CCn1c(NCCCn2nc(C)cc2C)nc2cc(C(=O)O)cnc21,train,5,0,1,189064 +neg,NEG-C006017,CCn1c(SCC(=O)N/N=C/c2ccco2)nnc1-c1ccc(Br)cc1,train,5,0,1,522462 +neg,NEG-C006018,CCn1c(SCC(=O)NCCc2ccccc2)nnc1-c1c[nH]c2ccccc12,train,8,0,1,336738 +neg,NEG-C006020,CCn1c(SCC(=O)Nc2ccc(F)c(Cl)c2)nc2c(oc3ccccc32)c1=O,train,8,0,1,274384 +neg,NEG-C006021,CCn1c(SCC(=O)Nc2ccccc2)nnc1-c1cccnc1,train,5,0,1,169240 +neg,NEG-C006022,CCn1c(SCC(=O)Nc2nccs2)nnc1-c1ccco1,train,5,0,1,40651 +neg,NEG-C006023,CCn1c(SCC(=O)Nc2nnc(-c3cccs3)s2)nnc1-c1cccs1,train,5,0,1,121777 +neg,NEG-C006025,CCn1c(SCC(N)=O)nnc1C(NC(=O)c1cccc(C)c1)C(C)C,train,5,0,1,233953 +neg,NEG-C006026,CCn1c(SCc2cccnc2)nnc1-c1c[nH]c2ccccc12,train,7,0,2,208055 +neg,NEG-C006027,CCn1c(Sc2ncc(C#N)c(N)n2)nnc1-c1ccco1,train,16,0,1,451138 +neg,NEG-C006029,CCn1c2ccccc2c2cc(/C=N/NC(=O)C(NC(=O)Cc3cccs3)C(C)C)ccc21,train,5,0,1,495862 +neg,NEG-C006030,CCn1c2ccccc2c2cc(NC(=O)CCCC(=O)O)ccc21,train,8,0,1,252688 +neg,NEG-C006033,CCn1cc(-c2cccc(C(F)(F)F)c2)c2sc(C(N)=NC3CCS(=O)(=O)CC3)cc2c1=O,train,5,0,1,333602 +neg,NEG-C006034,CCn1cc(-c2noc(CNC(=O)c3cc(F)cc(F)c3)n2)cn1,train,8,0,1,85559 +neg,NEG-C006035,CCn1cc(-n2c(C3CC3)c(Sc3cccc(C(=O)O)c3F)c3ccc(Cl)c(F)c32)cn1,train,5,0,1,348011 +neg,NEG-C006036,CCn1cc(/C=N/NC(=O)c2ccc(Br)cc2)cn1,train,5,0,1,39215 +neg,NEG-C006037,CCn1cc(C(=O)N2CCCCC2CC(=O)O)c(C2CC2)n1,train,8,0,1,150625 +neg,NEG-C006038,CCn1cc(C(=O)NC(=S)Nc2cccc(OC)c2)cn1,train,5,0,1,67085 +neg,NEG-C006040,CCn1cc(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)c(=O)c2cc3c(cc21)OCO3,train,5,0,1,331773 +neg,NEG-C006041,CCn1cc(C(=O)Nc2cc(-c3ncco3)ccc2C)cn1,train,5,0,1,127883 +neg,NEG-C006042,CCn1cc(C(=O)Nc2cc(OC)cc(OC)c2)c(S(=O)(=O)N2CCSCC2)n1,train,8,0,1,232030 +neg,NEG-C006044,CCn1cc(C(=O)Nc2ccc(Br)c(C)c2)cn1,train,8,0,1,40849 +neg,NEG-C006045,CCn1cc(C(=O)Nc2nnc(C)n2C2CC2)c(C(F)(F)F)n1,train,5,0,1,43245 +neg,NEG-C006047,CCn1cc(C(=O)O)c(C(F)(F)F)n1,train,8,0,1,433153 +neg,NEG-C006048,CCn1cc(C2C(C(=O)Nc3cc(C)ccn3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c(C)n1,train,8,0,1,380796 +neg,NEG-C006049,CCn1cc(C2C(C(=O)OC)=C(C)NC3=C2C(=O)CCC3)c(C)n1,train,8,0,1,228293 +neg,NEG-C006050,CCn1cc(C2CC(=O)Nc3c2c(C)nn3-c2nc3ccccc3[nH]2)cn1,train,5,0,1,479338 +neg,NEG-C006051,CCn1cc(C2CCN(C(=O)c3ccc4[nH]c(=O)n(C)c4c3)CC2)cn1,train,4,0,1,535181 +neg,NEG-C006052,CCn1cc(CC(=O)N2CCCC(c3ncc[nH]3)C2)nn1,train,5,0,1,76067 +neg,NEG-C006053,CCn1cc(CNC(=O)CCCC2CCCCC2)c(=O)[nH]c1=O,train,5,0,1,196477 +neg,NEG-C006054,CCn1cc(CNc2ncnc3c2CCC3)c(=O)[nH]c1=O,train,5,0,1,69671 +neg,NEG-C006055,CCn1cc(Cl)c(C(=O)N2CCc3c(nc4cc(-c5ccccc5)[nH]n4c3=O)C2)n1,train,5,0,1,306490 +neg,NEG-C006056,CCn1cc(Cl)c(C(=O)N2CCc3nc4cc[nH]n4c(=O)c3C2)n1,train,8,0,1,89618 +neg,NEG-C006058,CCn1cc(Cl)cc1C(=O)O,train,4,0,1,433636 +neg,NEG-C006062,CCn1cc(NC(=O)Nc2nc(C)cs2)c2ccccc21,train,5,0,1,457803 +neg,NEG-C006063,CCn1cc(S(=O)(=O)N(C)[C@@H](C)C(=O)O)nc1C,train,8,0,1,447269 +neg,NEG-C006064,CCn1cc(S(=O)(=O)N2CCC(O)(C(C)(C)C(=O)O)CC2)cn1,train,8,0,1,78704 +neg,NEG-C006066,CCn1cc(S(=O)(=O)NC(CC(=O)O)c2ccsc2)nc1C,train,5,0,1,508092 +neg,NEG-C006067,CCn1cc(S(=O)(=O)NCc2ccc(C(=O)O)cc2)nc1C,train,5,0,1,69376 +neg,NEG-C006068,CCn1cc(S(=O)(=O)Nc2c(C)c(C)nn2C)cn1,train,8,0,1,18107 +neg,NEG-C006069,CCn1ccc(C(=O)Nc2cnc(-c3cccc(Cl)c3)nc2)n1,train,4,0,1,120163 +neg,NEG-C006070,CCn1ccc(CC(=O)NC2CC(C(=O)O)c3ccccc32)n1,train,6,0,1,175401 +neg,NEG-C006071,CCn1ccc(NC(=O)Nc2cccc(CCC(=O)O)c2)n1,train,5,0,1,100529 +neg,NEG-C006073,CCn1cccc1-c1noc(CNC(=O)c2ccc3c(c2)OCO3)n1,train,5,0,1,165351 +neg,NEG-C006074,CCn1cnc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(C)c(N(C)C)c3)CC2)c1,train,5,0,1,300514 +neg,NEG-C006075,CCn1cnc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(-c4ccno4)c3)CC2)c1,train,8,0,1,290800 +neg,NEG-C006076,CCn1cnc(S(=O)(=O)N2CCC(C(=O)Nc3cccc4c3CCCC4)CC2)c1,train,4,0,1,324318 +neg,NEG-C006077,CCn1cnc(S(=O)(=O)N2CCC(C(=O)Nc3cccc4ccccc34)CC2)c1,train,8,0,1,318461 +neg,NEG-C006078,CCn1cnc(S(=O)(=O)N2CCC(C(=O)Nc3ncccc3C)CC2)c1,train,4,0,1,191539 +neg,NEG-C006079,CCn1cnc(S(=O)(=O)N2CCCC(C(=O)Nc3ccc(-c4nc5ccccc5[nH]4)cc3)C2)c1,train,6,0,1,367636 +neg,NEG-C006081,CCn1cnc2c(Nc3ccc(S(C)(=O)=O)cc3)ncnc21,train,4,0,1,64502 +neg,NEG-C006082,CCn1cnc2c1CCN(C(C)C(=O)Nc1ccc(C(N)=O)cc1)C2,train,5,0,1,229196 +neg,NEG-C006083,CCn1cnc2cc(NS(=O)(=O)c3ccc(OC)c(F)c3)ccc21,train,4,0,1,126605 +neg,NEG-C006084,CCn1cnnc1-c1ccc(C(=O)O)cc1,train,5,0,1,11625 +neg,NEG-C006085,CCn1cnnc1C1CCCCN1C(=O)Cc1c[nH]c2ccccc12,train,6,0,1,262837 +neg,NEG-C006088,CCn1cnnc1NC(=O)C1(c2cccc(F)c2)CCOCC1,train,5,0,1,462918 +neg,NEG-C006089,CCn1cnnc1NC(=O)Cc1ccc(Cl)c(Cl)c1,train,2,0,1,23483 +neg,NEG-C006092,CCn1nc(C(F)(F)F)c(C(=O)O)c1C(F)F,train,8,0,1,437887 +neg,NEG-C006094,CCn1nc(C)c(C(=O)O)c1C(F)F,train,8,0,1,501442 +neg,NEG-C006095,CCn1nc(C)c(CN2CCc3[nH]cnc3C2c2ccc(F)cc2)n1,train,5,0,1,530375 +neg,NEG-C006096,CCn1nc(C)c(NC(=O)N2CCCN(S(C)(=O)=O)CC2)c1C,train,5,0,1,511666 +neg,NEG-C006097,CCn1nc(C)c(NC(=O)c2cccc(I)c2)c1C,train,1,0,1,66302 +neg,NEG-C006098,CCn1nc(C)c(S(=O)(=O)N2CCc3cc(C(=O)O)ccc32)c1C,train,8,0,1,139240 +neg,NEG-C006099,CCn1nc(C)c(S(=O)(=O)NCCc2cnoc2)c1C,train,5,0,1,31661 +neg,NEG-C006101,CCn1nc(C)cc1C(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1,train,4,0,1,535148 +neg,NEG-C006102,CCn1nc(C)cc1C(=O)N1CCC2(CC1)CC2C(=O)O,train,8,0,1,108573 +neg,NEG-C006103,CCn1nc(C)cc1C(=O)Nc1cccc(C(=O)Nc2ccccn2)c1,train,5,0,1,250143 +neg,NEG-C006104,CCn1nc(C)cc1C(=O)Nc1ccccc1C(=O)N1CCC(C(N)=O)CC1,train,8,0,1,295580 +neg,NEG-C006105,CCn1nc(C)cc1C(=O)Nc1nc(-c2c[nH]c(C(N)=O)c2)cs1,train,8,0,1,94469 +neg,NEG-C006106,CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OCCCN3CCOCC3)c21,train,8,0,1,420629 +neg,NEG-C006107,CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)ccc2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OCCCO)c21,train,5,0,1,417229 +neg,NEG-C006108,CCn1nc(C)cc1C(=O)Nc1nc2ccc(OC)cc2s1,train,5,0,1,94042 +neg,NEG-C006109,CCn1nc(C)cc1C(=O)O,train,5,0,1,557646 +neg,NEG-C006110,CCn1nc(C2CC2)cc1C(=O)O,train,5,0,1,440928 +neg,NEG-C006113,CCn1nc(C2CC2)cc1Nc1nc(C(=O)NCCCc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)nc2[nH]c3cc(-c4c(C)noc4C)c(OC)cc3c12,train,6,0,1,419986 +neg,NEG-C006116,CCn1nc2c(cc1=O)CN(C(=O)NC(C)c1c(F)cncc1F)CC2,train,8,0,1,523880 +neg,NEG-C006117,CCn1ncc(/C=N/NC(=O)c2cc(Cl)ccc2OC)c1C,train,3,0,1,95367 +neg,NEG-C006118,CCn1ncc(/C=N/NC(=O)c2cccc(Br)c2)c1C,train,5,0,1,62722 +neg,NEG-C006120,CCn1ncc(C(=O)Nc2ccc(S(N)(=O)=O)cc2)c1C,train,8,0,1,46069 +neg,NEG-C006121,CCn1ncc(C(=O)O)c1C(F)(F)F,train,8,0,1,433161 +neg,NEG-C006122,CCn1ncc(Cl)c1C(=O)Nc1ccc(C(=O)N2CCOCC2)cc1,train,5,0,1,523867 +neg,NEG-C006123,CCn1ncc(Cl)c1C(=O)O,train,5,0,1,430056 +neg,NEG-C006124,CCn1ncc(Cl)c1CC(=O)O,train,5,0,1,434084 +neg,NEG-C006125,CCn1ncc2c(C(=O)O)cc(C)nc21,train,8,0,1,1445 +neg,NEG-C006126,CCn1ncc2cc(C(=O)NC3CCC4(CCOCC4)CC3)c(C)nc21,train,5,0,1,299174 +neg,NEG-C006127,CCn1ncc2cc(C(=O)O)c(C)nc21,train,5,0,1,1458 +neg,NEG-C006129,CCn1nccc1C(=O)NC1CCN(c2nc3c(s2)c(C)nn3-c2ccc(F)cc2)CC1,train,8,0,1,337310 +neg,NEG-C006130,CCn1nccc1C(=O)NCCn1c(C)nc2sccc2c1=O,train,12,0,2,458449 +neg,NEG-C006131,CCn1nccc1C(=O)Nc1cc(-c2cc3c(OC)cccc3n2CC)[nH]n1,train,8,0,1,288148 +neg,NEG-C006133,CCn1nccc1C(=O)Nc1nc2c(Cl)cccc2s1,train,8,0,1,36607 +neg,NEG-C006135,CCn1nccc1CN(CCO)c1ncnc2onc(C)c12,train,5,0,1,72596 +neg,NEG-C006136,CCn1nccc1NS(=O)(=O)c1cnn2c1OCC(C)(C)C2,train,5,0,1,50612 +neg,NEG-C006137,CCn1nccc1S(=O)(=O)N1c2ccccc2CC1C(=O)O,train,8,0,1,64288 +neg,NEG-C006138,CCn1ncn2cc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2c1=O,train,8,0,1,509258 +neg,NEG-C006139,CCn1ncn2cc(S(=O)(=O)Nc3cccc(C)c3C)cc2c1=O,train,4,0,1,135944 +neg,NEG-C006140,CCn1nnc(C(=O)O)c1C(F)(F)F,train,5,0,1,429802 +neg,NEG-C006145,CCn1nnc2c(N3CCN(CC(=O)Nc4ccc(F)c(Cl)c4)CC3)ncnc21,train,8,0,1,216009 +neg,NEG-C006146,CCn1nncc1C(=O)N1Cc2ccccc2C[C@H]1C(N)=O,train,5,0,1,97306 +neg,NEG-C006147,CCn1nncc1C(=O)NC(C)c1ccc(OC(C)C)cc1,train,8,0,1,148858 +neg,NEG-C006150,CCn1nnnc1-c1cccc(NC(=O)c2cnc3n2CCCC3)c1,train,8,0,1,177794 +neg,NEG-C006152,CCn1nnnc1NCc1ccc(OCc2cccs2)cc1,train,5,0,1,97569 +neg,NEG-C006153,CCn1nnnc1NCc1cccc(OCc2ccc(C)cc2)c1,train,3,0,1,221991 +neg,NEG-C006154,CN(/N=C/c1ccc(O)c(O)c1)c1nc(-c2ccccc2)cc(-c2ccccc2)n1,train,5,0,1,362442 +neg,NEG-C006159,CN(C(=O)CNC(=O)/C=C/c1cccc(Cl)c1)C1CCS(=O)(=O)CC1,train,5,0,1,182151 +neg,NEG-C006160,CN(C(=O)COc1ccccc1)C(c1ccccc1)c1c[nH]c2ccccc12,train,5,0,1,363667 +neg,NEG-C006161,CN(C(=O)Cn1cnc2c(nnn2-c2ccc(OC(F)(F)F)cc2)c1=O)c1ccccc1,train,5,0,1,274599 +neg,NEG-C006162,CN(C(=O)N1CCC(c2nc(-c3ccccc3)n[nH]2)CC1)C1CCOCC1,train,6,0,1,298098 +neg,NEG-C006165,CN(C(=O)OC(C)(C)C)[C@@H](C(=O)O)c1ccccc1,train,5,0,1,74714 +neg,NEG-C006166,CN(C(=O)OC(C)(C)C)[C@H](Cc1ccccc1)C(=O)O,train,8,0,1,109526 +neg,NEG-C006168,CN(C(=O)c1[nH]c(=O)[nH]c(=O)c1N)C1CCCCC1,train,5,0,1,31641 +neg,NEG-C006169,CN(C(=O)c1cc(C2CC2)[nH]n1)C1CN(c2cc3c(nn2)CCC3)C1,train,5,0,1,226277 +neg,NEG-C006170,CN(C(=O)c1ccc(-c2nn[nH]n2)cn1)C1CCC1,train,5,0,1,27138 +neg,NEG-C006172,CN(C(=O)c1cccc(NC(=O)Nc2ccccc2)c1)c1ccccc1,train,8,0,1,306996 +neg,NEG-C006173,CN(C(=O)c1cccc(NC(=O)c2ccccc2)c1)C1CCCCC1,train,4,0,1,317469 +neg,NEG-C006174,CN(C(=O)c1ccccc1)c1cccc(C(=O)Nc2c(Br)cc(C(F)(C(F)(F)F)C(F)(F)F)cc2C(F)(F)F)c1F,train,4,0,1,373276 +neg,NEG-C006175,CN(C(=O)c1ccccc1-c1ccccc1C(=O)O)c1ccccc1,train,8,0,1,304582 +neg,NEG-C006176,CN(C(=O)c1ccccc1[N+](=O)[O-])C(c1cccs1)c1c[nH]c2ccccc12,train,5,0,1,304313 +neg,NEG-C006179,CN(C(C(=O)O)c1c(F)cccc1F)S(=O)(=O)c1ccsc1,train,5,0,1,36744 +neg,NEG-C006181,CN(C(C)(C)C(=O)O)S(=O)(=O)c1cccs1,train,5,0,1,442295 +neg,NEG-C006182,CN(C(C)(C)C(=O)O)S(=O)(=O)c1ccnn1C,train,5,0,1,442715 +neg,NEG-C006183,CN(C)C(=O)/C=C/CNCCOc1ccc(/C(=C(/CC(F)(F)F)c2ccccc2)c2ccc3n[nH]c(F)c3c2)cn1,train,9,0,1,405645 +neg,NEG-C006184,CN(C)C(=O)C1(C(=O)O)CC1,train,4,0,1,431445 +neg,NEG-C006185,CN(C)C(=O)C1(CNC(=O)c2cc(C(=O)O)[nH]n2)CCCC1,train,8,0,1,75953 +neg,NEG-C006188,CN(C)C(=O)CN1CCC(NC(=O)c2ccnnc2)CC1,train,8,0,1,77122 +neg,NEG-C006189,CN(C)C(=O)COC(=O)Cc1ccc(OC(=O)c2ccc(N=C(N)N)cc2)cc1,train,12,0,1,287890 +neg,NEG-C006191,CN(C)C(=O)Cc1ccc(NC(=O)c2ccc(-n3cnc4ccccc43)cc2)cc1,train,5,0,1,363900 +neg,NEG-C006192,CN(C)C(=O)Cc1ccc(NS(=O)(=O)Cc2cc(F)cc(F)c2)cc1,train,8,0,1,170540 +neg,NEG-C006194,CN(C)C(=O)Cc1ccccc1NC(=O)Nc1cn[nH]c1-c1nccs1,train,5,0,1,468198 +neg,NEG-C006195,CN(C)C(=O)N1CCC(C(=O)Nc2ncc(Cc3ccc(C#N)cc3)s2)CC1,train,8,0,1,290570 +neg,NEG-C006196,CN(C)C(=O)N1CCC(CNC(=O)Nc2c(F)cccc2F)CC1,train,8,0,1,147900 +neg,NEG-C006199,CN(C)C(=O)N1CCN(C(=O)Cc2[nH]nc3ccccc23)C(C)(C)C1,train,8,0,1,233704 +neg,NEG-C006200,CN(C)C(=O)Nc1ccc(C(=O)O)c(Cl)c1,train,8,0,1,1140 +neg,NEG-C006201,CN(C)C(=O)Nc1ccc(Cl)c(C(=O)O)c1,train,4,0,1,1148 +neg,NEG-C006202,CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1,train,5,0,1,502424 +neg,NEG-C006204,CN(C)C(=O)c1cc(NC(=O)N2CC(N(C)C)C2)ccn1,train,8,0,1,77150 +neg,NEG-C006205,CN(C)C(=O)c1cc(NC(=O)NC2(C)CCOC2)ccn1,train,7,0,1,75863 +neg,NEG-C006206,CN(C)C(=O)c1cc2c(s1)CCC(C(=O)NCc1ccncc1)C2,train,2,0,1,220867 +neg,NEG-C006207,CN(C)C(=O)c1cc2c(s1)CCC(C(=O)Nc1ccc3c(c1)OCO3)C2,train,8,0,1,253263 +neg,NEG-C006209,CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCN(CCCCNC(=O)COc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cn3)nc2n1C1CCCC1,train,5,0,1,420612 +neg,NEG-C006211,CN(C)C(=O)c1ccc(C(=O)Nc2cnn(CC3CC3)c2)cc1,train,8,0,1,180816 +neg,NEG-C006212,CN(C)C(=O)c1ccc(S(=O)(=O)NC(=O)C2C(C)(C)C2(C)C)cc1,train,8,0,1,192993 +neg,NEG-C006214,CN(C)C(=O)c1cccc(C(=O)NC2CC(S(=O)(=O)c3ccccc3)C2)c1,train,5,0,1,287181 +neg,NEG-C006215,CN(C)C(=O)c1cccc(CCNC2CCCc3ccc(S(N)(=O)=O)cc32)c1,train,5,0,1,323030 +neg,NEG-C006216,CN(C)C(=O)c1cccc(NC(=O)NC2COc3ccccc32)c1,train,5,0,1,213536 +neg,NEG-C006218,CN(C)C(=O)c1cccnc1N1CCC(c2ncc(-c3ccc(F)c(F)c3)[nH]2)CC1,train,7,0,1,335579 +neg,NEG-C006219,CN(C)C(=O)c1csc(S(=O)(=O)N2CCC(C(=O)NCc3cccs3)CC2)c1,train,5,0,1,228722 +neg,NEG-C006220,CN(C)C(=O)c1nnn(-c2ccc(NC(=O)CC3CCCC3)cc2)n1,train,8,0,1,189104 +neg,NEG-C006221,CN(C)C(CNC(=O)Nc1ccc(Cl)cc1)c1cccs1,train,5,0,1,98455 +neg,NEG-C006222,CN(C)C(CNS(=O)(=O)c1cc(C(=O)O)cc2c1CCC2)c1ccccc1,train,8,0,1,292572 +neg,NEG-C006223,CN(C)C(CNc1ncnc2cnccc12)c1csc2ccccc12,train,8,0,1,250410 +neg,NEG-C006224,CN(C)C(N)=NCCC[C@H](N)C(=O)O,train,4,0,1,436581 +neg,NEG-C006225,CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(Cl)c(Br)c3)ncnc2cn1,train,5,0,1,244600 +neg,NEG-C006226,CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1,train,26,0,1,366080 +neg,NEG-C006227,CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N[C@@]2(C)CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)nc1,train,5,0,1,554172 +neg,NEG-C006228,CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)c2)cc1,train,8,0,1,408377 +neg,NEG-C006229,CN(C)C/C=C/C(=O)Nc1cccc(C(=O)Nc2ccc(Nc3nccc(-c4cccnc4)n3)cc2)c1,train,3,0,1,398279 +neg,NEG-C006230,CN(C)C/C=C/C(=O)Nc1cccc(C(=O)Nc2cccc(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)c2)c1,train,5,0,1,408397 +neg,NEG-C006231,CN(C)C/C=C/C(=O)Nc1cccc(S(=O)(=O)N2CCC(NC(=O)c3[nH]ncc3NC(=O)c3c(Cl)cc(Cl)cc3Cl)CC2)c1,train,5,0,1,398661 +neg,NEG-C006234,CN(C)CC(Cc1ccccc1)NS(=O)(=O)c1ccc(C#N)cc1,train,8,0,1,220787 +neg,NEG-C006235,CN(C)CC1CCN(C(=O)C(C)(C)Cc2nc3ccccc3[nH]2)CC1,train,5,0,1,485137 +neg,NEG-C006236,CN(C)CCCN(C(=O)c1ccno1)c1nc2ccc(F)cc2s1,train,3,0,1,130624 +neg,NEG-C006237,CN(C)CCCN(CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,train,5,0,1,272951 +neg,NEG-C006239,CN(C)CCCNCCCNc1cc(=O)oc2ccccc12,train,6,0,1,194313 +neg,NEG-C006241,CN(C)CCCn1c2c(c(SCC(=O)Nc3ccc(OC(F)(F)F)cc3)nc1=O)CCCC2,train,8,0,1,341883 +neg,NEG-C006242,CN(C)CCCn1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c2ccccc21,train,5,0,1,375911 +neg,NEG-C006244,CN(C)CCN1C(=O)C(=O)C(=C(O)c2ccccc2)C1c1ccc2c(c1)OCO2,train,8,0,1,334288 +neg,NEG-C006245,CN(C)CCN1C(=O)c2cccc3cc(NC(N)=O)cc(c23)C1=O,train,5,0,1,172479 +neg,NEG-C006246,CN(C)CCOc1ccc(-c2nc(-c3ccc4c(c3)CC/C4=N/O)c(-c3ccncc3)[nH]2)cc1,train,5,0,1,392047 +neg,NEG-C006250,CN(C)Cc1ccc(-c2cnn3c(-c4cccc(NC(=O)c5cccc(C(F)(F)F)c5)c4)ccnc23)cc1,train,8,0,1,401675 +neg,NEG-C006251,CN(C)Cc1ccc(S(=O)(=O)n2ccc(/C=C/C(=O)NO)c2)cc1,train,5,0,1,139306 +neg,NEG-C006252,CN(C)Cc1nc(C(C)(C)NC(=O)c2cc3ccc(Br)cc3[nH]2)no1,train,8,0,1,178313 +neg,NEG-C006253,CN(C)Cc1noc2ccc(NC(=O)NCCc3ccccc3)cc12,train,8,0,1,260044 +neg,NEG-C006254,CN(C)Cc1noc2ccc(NC(=O)Nc3c(F)cccc3F)cc12,train,16,0,2,163822 +neg,NEG-C006255,CN(C)N(C)C(=O)[C@@]1(Cc2ccccc2)CCCN(C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)C1,train,10,0,1,409531 +neg,NEG-C006256,CN(C)S(=O)(=O)N(CC(=O)Nc1ccccc1)c1ccccc1,train,5,0,1,138907 +neg,NEG-C006257,CN(C)S(=O)(=O)N1CCC(CNC(=O)Nc2ccccc2)CC1,train,4,0,1,113919 +neg,NEG-C006258,CN(C)S(=O)(=O)N1CCc2c(nc3cc(-c4ccccc4)[nH]n3c2=O)C1,train,6,0,1,468783 +neg,NEG-C006260,CN(C)S(=O)(=O)c1c[nH]c(C(=O)N2CCNC(=O)C2c2ccc(C(F)(F)F)cc2)c1,train,8,0,1,213000 +neg,NEG-C006261,CN(C)S(=O)(=O)c1cc(C(=O)O)n(C)c1,train,5,0,1,435823 +neg,NEG-C006262,CN(C)S(=O)(=O)c1cc(NC(=O)CCl)ccc1Cl,train,1,0,1,2314 +neg,NEG-C006263,CN(C)S(=O)(=O)c1ccc(-c2nnc(C(=O)NCc3ccc(C(F)(F)F)cc3)o2)cc1,train,5,0,1,243242 +neg,NEG-C006264,CN(C)S(=O)(=O)c1ccc(C(=O)NC2CCC(=O)NC2=O)cc1,train,8,0,1,69503 +neg,NEG-C006265,CN(C)S(=O)(=O)c1ccc(C(=O)NCCCc2ccccc2)o1,train,4,0,1,142952 +neg,NEG-C006266,CN(C)S(=O)(=O)c1ccc(C(=O)NCCOc2ccc(-c3ccc(F)cc3)nn2)cc1,train,3,0,1,310740 +neg,NEG-C006267,CN(C)S(=O)(=O)c1ccc(C(=O)NCc2ccccn2)cc1,train,5,0,1,96767 +neg,NEG-C006269,CN(C)S(=O)(=O)c1ccc(C(=O)Nc2ccc3c(c2)N(C(=O)C2CC2)CC3)cc1,train,5,0,1,315941 +neg,NEG-C006270,CN(C)S(=O)(=O)c1ccc(C(=O)O)cc1Cl,train,5,0,1,439366 +neg,NEG-C006271,CN(C)S(=O)(=O)c1ccc(C(O)=C2C(=O)C(=O)N(CCN3CCCCC3)C2c2cccnc2)cc1,train,6,0,1,380113 +neg,NEG-C006272,CN(C)S(=O)(=O)c1ccc(NC(=O)c2ccc(OCCc3ccccc3)cc2)cc1,train,8,0,1,353565 +neg,NEG-C006274,CN(C)S(=O)(=O)c1ccc(NCc2ccccc2)nc1,train,5,0,1,68791 +neg,NEG-C006275,CN(C)S(=O)(=O)c1ccc(Nc2cccc(C(F)(F)F)c2)nc1,train,8,0,1,60937 +neg,NEG-C006276,CN(C)S(=O)(=O)c1ccc2c(c1)/C(=C/c1cc3c([nH]1)CCCC3)C(=O)N2,train,5,0,1,256479 +neg,NEG-C006277,CN(C)S(=O)(=O)c1cccc(C(=O)O)c1,train,8,0,1,440744 +neg,NEG-C006278,CN(C)S(=O)(=O)c1cccc(NC(=O)Cc2ccc(F)cn2)c1,train,8,0,1,92954 +neg,NEG-C006280,CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)c(NC(=O)CN5CCCC5)cc(F)c4C[C@H]3C[C@@H]12,train,3,0,1,394314 +neg,NEG-C006281,CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(Cl)c4[C@@H](O)[C@H]3C[C@@H]12,train,18,0,1,310211 +neg,NEG-C006282,CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,train,16,0,1,335373 +neg,NEG-C006285,CN(C)[C@@H]1CCCC[C@H]1NC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1,train,8,0,1,182577 +neg,NEG-C006286,CN(C)[C@@H]1CCCC[C@H]1NC(=S)N[C@@H](c1ccccc1)[C@H](O)c1ccccc1,train,4,0,1,493257 +neg,NEG-C006287,CN(C)[C@H]1CCCC[C@@H]1NC(=S)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1,train,8,0,1,227001 +neg,NEG-C006288,CN(C)[C@H]1CCCC[C@@H]1NC(=S)N[C@@H](c1ccccc1)[C@H](O)c1ccccc1,train,8,0,1,493237 +neg,NEG-C006289,CN(C)c1cc(C(=O)O)c2ccccc2n1,train,4,0,1,24056 +neg,NEG-C006290,CN(C)c1cc(CNC(=O)c2ccc3c(c2)[nH]c(=O)n3C2CCCC2)ccn1,train,10,0,1,320482 +neg,NEG-C006293,CN(C)c1cc(NC(=O)CNC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O,train,10,0,1,553553 +neg,NEG-C006294,CN(C)c1ccc(-c2nc3ncc(Cl)c(N4CCN(CC(=O)Nc5nccs5)CC4)c3[nH]2)cc1,train,4,0,1,354458 +neg,NEG-C006295,CN(C)c1ccc(/C=N/NC(=O)C2CC2C(=O)N/N=C/c2ccc(N(C)C)cc2)cc1,train,8,0,1,547790 +neg,NEG-C006296,CN(C)c1ccc(C(=O)NCC2(O)CCOCC2)cn1,train,5,0,1,76771 +neg,NEG-C006298,CN(C)c1ccc(C(=O)Nc2cc(-c3cccs3)no2)cc1,train,8,0,1,124074 +neg,NEG-C006299,CN(C)c1ccc(C(=O)Nc2ccc(Cn3ccnc3)cc2)cc1,train,3,0,1,253651 +neg,NEG-C006301,CN(C)c1ccc(NC(=O)c2cccc(N3C(=O)c4cccnc4C3=O)c2)cc1,train,5,0,1,544626 +neg,NEG-C006303,CN(C)c1cccc(C(=O)NCC2(O)CCCc3sccc32)c1,train,4,0,1,475185 +neg,NEG-C006304,CN(C)c1cccc(C(=O)NCc2cc(-c3cccnc3)nn2C)c1,train,4,0,1,256951 +neg,NEG-C006305,CN(C)c1cccc(C(=O)N[C@@H](CO)C(=O)O)c1,train,5,0,1,29485 +neg,NEG-C006306,CN(C)c1cccc(C(=O)Nc2cc(-c3cccnc3)no2)c1,train,5,0,1,466926 +neg,NEG-C006307,CN(C)c1cccc(S(=O)(=O)N2CCC(F)(F)C(C(=O)O)C2)c1,train,5,0,1,71014 +neg,NEG-C006308,CN(C)c1cccc(S(=O)(=O)N2CCCC(n3cc(C(=O)O)cn3)C2)c1,train,8,0,1,188812 +neg,NEG-C006310,CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O)cccc12,train,5,0,1,343569 +neg,NEG-C006311,CN(C)c1cccc2c(S(=O)(=O)Nc3ccc(NC(=O)C(C)(C)CO)cc3)cccc12,train,5,0,1,547590 +neg,NEG-C006313,CN(C)c1cncc(OC2CCN(C(=O)c3ccc4[nH]ccc4c3)C2)n1,train,5,0,1,257243 +neg,NEG-C006314,CN(C)c1n[nH]c(CNS(=O)(=O)c2sccc2Cl)n1,train,5,0,1,440871 +neg,NEG-C006315,CN(C)c1nc(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1,train,7,0,1,30695 +neg,NEG-C006316,CN(C)c1nc(Cc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)nc(N(C)C)c1CC(=O)O,train,5,0,1,376980 +neg,NEG-C006317,CN(C)c1nc(N)nc(CSc2nnc(CCc3ccccc3O)n2-c2ccccc2)n1,train,8,0,1,338628 +neg,NEG-C006318,CN(C)c1nc(N2CCCC2)ncc1NC(=O)COc1ccccc1,train,2,0,1,229330 +neg,NEG-C006319,CN(C)c1nc(N2CCCC2)ncc1NC(=O)c1cccnc1,train,6,0,1,463342 +neg,NEG-C006320,CN(C)c1nc(N2CCOCC2)ncc1NC(=O)Nc1ccccc1,train,8,0,1,189082 +neg,NEG-C006323,CN(C)c1nc2c(Br)c(Br)c(Br)c(Br)c2n1CC(=O)O,train,4,0,1,20338 +neg,NEG-C006324,CN(C)c1nc2ccc(NC(=O)c3cncc(N4CCOCC4)c3)cc2[nH]1,train,5,0,1,534945 +neg,NEG-C006327,CN(C)c1ncc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)cn1,train,6,0,1,40007 +neg,NEG-C006328,CN(C)c1ncccc1C(=O)NC[C@H]1CC[C@@H](c2nc(C3CC3)n[nH]2)O1,train,5,0,1,232419 +neg,NEG-C006330,CN(C)c1ncnc2c1cc(C(=O)O)n2C,train,5,0,1,2705 +neg,NEG-C006332,CN(C1CCCC1)S(=O)(=O)c1ccc(C(=O)Nc2cccc(Br)c2)cc1,train,6,0,1,254678 +neg,NEG-C006333,CN(C1CCCCC1)C(c1cnn(C)c1)c1sc2ncnn2c1O,train,5,0,1,149844 +neg,NEG-C006334,CN(C1CCCCC1)S(=O)(=O)Nc1cccc(CCC(=O)O)c1,train,5,0,1,464514 +neg,NEG-C006335,CN(C1CCCCC1)S(=O)(=O)c1ccc(NC(=S)NC(=O)CCc2ccccc2)cc1,train,8,0,1,358812 +neg,NEG-C006336,CN(C1CCN(c2ccc(C#N)nc2)C1)S(=O)(=O)Cc1ccccc1,train,5,0,1,218881 +neg,NEG-C006337,CN(C1CCc2ccccc21)S(=O)(=O)c1ccc(C(=O)O)cc1,train,8,0,1,169614 +neg,NEG-C006338,CN(C1CN(c2ccc(C3CC3)nn2)C1)S(=O)(=O)Cc1cccc(C(F)(F)F)c1,train,8,0,1,255099 +neg,NEG-C006339,CN(CC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)O)c(O)c1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F,train,8,0,1,402134 +neg,NEG-C006340,CN(CC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)O)cc1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F,train,8,0,1,402086 +neg,NEG-C006343,CN(CC(=O)NC1CC1)C(=O)C1CCN(c2noc3ccc(Cl)cc23)CC1,train,5,0,1,261322 +neg,NEG-C006344,CN(CC(=O)NC1CCC(Oc2ncccn2)CC1)S(C)(=O)=O,train,5,0,1,78419 +neg,NEG-C006346,CN(CC(=O)NCCSc1nncn1C)c1nc2c(F)cccc2s1,train,5,0,1,95965 +neg,NEG-C006347,CN(CC(=O)NCc1ccc(OC(F)(F)F)cc1)c1nc2ccccc2s1,train,8,0,1,203581 +neg,NEG-C006348,CN(CC(=O)NCc1ccncc1)c1nc2c(Cl)cccc2s1,train,5,0,1,122846 +neg,NEG-C006349,CN(CC(=O)Nc1cc(F)cc(F)c1)C(=O)C1CC1C(=O)O,train,7,0,1,60696 +neg,NEG-C006350,CN(CC(=O)Nc1cccnc1)c1nc2c(F)cccc2s1,train,8,0,1,512422 +neg,NEG-C006351,CN(CC(=O)Nc1cnn(CC2CCOCC2)c1)S(C)(=O)=O,train,8,0,1,53164 +neg,NEG-C006352,CN(CC(=O)O)C(=O)C1(c2ccccc2)CCCC1,train,5,0,1,104541 +neg,NEG-C006353,CN(CC(=O)O)C(=O)c1cccc(C(F)(F)F)c1,train,8,0,1,503487 +neg,NEG-C006354,CN(CC(=O)O)C1CCS(=O)(=O)C1,train,5,0,1,558122 +neg,NEG-C006355,CN(CC(=O)O)S(=O)(=O)c1cc(F)ccc1OC(F)F,train,5,0,1,165 +neg,NEG-C006356,CN(CC(=O)O)S(=O)(=O)c1ccc(C(F)(F)F)cc1,train,5,0,1,502663 +neg,NEG-C006357,CN(CC(=O)O)S(=O)(=O)c1ccc(C(F)(F)F)nc1,train,8,0,1,446138 +neg,NEG-C006359,CN(CC(=O)O)c1ccc(Cl)cn1,train,3,0,1,438721 +neg,NEG-C006360,CN(CC(=O)O)c1cnccn1,train,4,0,1,434282 +neg,NEG-C006361,CN(CC(=O)O)c1nc2ccccc2s1,train,8,0,1,454 +neg,NEG-C006362,CN(CC(=O)O)c1ncc(-c2nnnn2-c2ccccc2)c(-c2ccc(Cl)cc2)n1,train,8,0,1,275221 +neg,NEG-C006363,CN(CC1(O)CCC1)C(=O)c1cc(Br)cc2[nH]cnc12,train,8,0,1,65047 +neg,NEG-C006364,CN(CC1(O)CCCC1)C(=O)NC1CC(c2ccc(F)c(Cl)c2)C1,train,5,0,1,230097 +neg,NEG-C006365,CN(CC1(O)CCCC1)C(=O)c1cc(C(N)=O)c[nH]1,train,8,0,1,50125 +neg,NEG-C006366,CN(CC12CC3CC(CC(C3)C1)C2)C(=O)c1cn[nH]c1C1CCOC1,train,5,0,1,300022 +neg,NEG-C006367,CN(CC1CC1)C(=O)Nc1ccc(Cl)c2cn[nH]c12,train,5,0,1,42937 +neg,NEG-C006368,CN(CC1CCCO1)S(=O)(=O)c1ccc(C(=O)Nc2ccc3sccc3c2)cc1,train,4,0,1,313261 +neg,NEG-C006369,CN(CC1CCN(C(=O)Nc2ccccc2)CC1)C(=O)CCN1CCCC1=O,train,5,0,1,543971 +neg,NEG-C006375,CN(CCC(=O)O)C(=O)c1ccsc1C(F)(F)F,train,8,0,1,142 +neg,NEG-C006377,CN(CCC(=O)O)S(=O)(=O)c1cc2oc(=O)[nH]c2cc1Cl,train,5,0,1,11250 +neg,NEG-C006379,CN(CCCC(=O)O)C(=O)COc1ccc(F)cc1Cl,train,8,0,1,42862 +neg,NEG-C006380,CN(CCCC(=O)O)C(=O)c1ncnc2[nH]ccc12,train,8,0,1,27013 +neg,NEG-C006381,CN(CCCNC(=O)c1ccc2c(c1)NC(=O)C1CCCCN21)C1CCCCC1,train,5,0,1,360785 +neg,NEG-C006385,CN(CCNS(C)(=O)=O)C(=O)c1ccc(F)cc1,train,5,0,1,16264 +neg,NEG-C006387,CN(CCO)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCC([C@@H](O)c4ccccc4-c4ccc(Cl)cc4)CC3)cc2)cc1S(=O)(=O)C(F)(F)F,train,6,0,1,422419 +neg,NEG-C006388,CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1,train,23,0,1,529610 +neg,NEG-C006389,CN(CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1)c1ccccn1,train,8,0,1,405671 +neg,NEG-C006390,CN(CCOc1ccc(NS(C)(=O)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1,train,16,0,1,270373 +neg,NEG-C006391,CN(CCOc1ccccc1)S(=O)(=O)N1CCC(C(=O)O)CC1,train,8,0,1,514717 +neg,NEG-C006393,CN(CCc1ccc(Cl)c(Cl)c1)CC(O)COc1ccc(NS(C)(=O)=O)cc1,train,5,0,1,263657 +neg,NEG-C006394,CN(CCc1ccc(Nc2ncc(-c3cccnc3)s2)cc1)Cc1ccccc1,train,4,0,1,365874 +neg,NEG-C006395,CN(CCc1nc2ccccc2n1CC(=O)Nc1ccc2c(c1)CCC2)C(=O)c1ccccc1,train,5,0,1,398421 +neg,NEG-C006396,CN(CCn1cccn1)C(=O)c1cccc2[nH]c(C(F)F)nc12,train,8,0,1,89698 +neg,NEG-C006398,CN(C[C@@H]1COCCO1)S(=O)(=O)Nc1ccc2ccc3ncc(-c4cnn(C)c4)cc3c(=O)c2c1,train,8,0,1,366770 +neg,NEG-C006400,CN(Cc1cc(=O)[nH]c2ccccc12)C(=O)c1ccc(-c2ccc(F)cc2)o1,train,4,0,1,328662 +neg,NEG-C006401,CN(Cc1cc(Cl)cn1C)C(=O)c1ccc2[nH]c(=O)n(C)c2c1,train,8,0,1,129824 +neg,NEG-C006402,CN(Cc1cc2ccccc2[nH]1)C(=O)C1CC(=O)N(c2c(F)cccc2F)C1,train,8,0,1,306537 +neg,NEG-C006403,CN(Cc1cc2ccccc2[nH]1)C(=O)c1cnccc1Oc1ccccc1,train,5,0,1,330439 +neg,NEG-C006405,CN(Cc1ccc(C(=O)O)cc1)C(=O)CN1CCCCC1=O,train,5,0,1,142748 +neg,NEG-C006406,CN(Cc1ccc(C(=O)O)cc1)S(=O)(=O)CC1CC1,train,5,0,1,47982 +neg,NEG-C006407,CN(Cc1ccc(Cl)cc1)C(=O)CCc1nc(-c2ncn[nH]2)no1,train,5,0,1,89605 +neg,NEG-C006410,CN(Cc1ccc(O)cc1)C(=O)CC(NC(=O)c1ccccc1)c1ccccc1,train,5,0,1,365293 +neg,NEG-C006413,CN(Cc1cccc(O)c1)C(=O)CCc1c[nH]c2ccccc12,train,8,0,1,252136 +neg,NEG-C006414,CN(Cc1ccccc1)C(=O)[C@@H](NC(=S)N[C@@H]1CCCC[C@H]1N)C(C)(C)C,train,5,0,1,327176 +neg,NEG-C006417,CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)C2CCCCC2C(=O)O)cc1,train,8,0,1,340971 +neg,NEG-C006418,CN(Cc1ccccc1)S(=O)(=O)c1ccc2[nH]c(=O)oc2c1,train,8,0,1,88065 +neg,NEG-C006419,CN(Cc1ccccc1C(F)(F)F)C(=O)Cn1cc(C(=O)O)cn1,train,8,0,1,456480 +neg,NEG-C006420,CN(Cc1ccccc1F)C(=O)Cn1cnc(C#N)n1,train,5,0,1,38326 +neg,NEG-C006421,CN(Cc1ccccn1)C(=O)CCc1nc2ccccc2c(=O)[nH]1,train,5,0,1,472813 +neg,NEG-C006423,CN(Cc1ccco1)C(=O)c1cccc(S(=O)(=O)Nc2ccccc2F)c1,train,8,0,1,243512 +neg,NEG-C006426,CN(Cc1ccn[nH]1)C(=O)CCC(=O)NC1CCCC1,train,5,0,1,78041 +neg,NEG-C006428,CN(Cc1ccncc1)C(=O)c1csc(-c2ncn[nH]2)n1,train,5,0,1,38990 +neg,NEG-C006430,CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1,train,32,0,1,288238 +neg,NEG-C006432,CN(Cc1nc(C(=O)O)co1)C1CCCN(c2ccccc2)C1,train,3,0,1,183179 +neg,NEG-C006433,CN(Cc1ncn[nH]1)C(=O)C1CCC(F)(F)CC1,train,8,0,1,17184 +neg,NEG-C006434,CN(Cc1ncn[nH]1)C(=O)c1ccccc1C(C)(C)C,train,5,0,1,514408 +neg,NEG-C006435,CN(Cc1ncnn1CC(F)F)S(=O)(=O)c1ccc(C(=O)O)cc1,train,8,0,1,507357 +neg,NEG-C006436,CN(NC(=O)CC(=O)NN(C)C(=S)c1ccccc1)C(=S)c1ccccc1,train,8,0,1,254103 +neg,NEG-C006437,CN([C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1)S(=O)(=O)c1ccc(F)cc1,train,5,0,1,486724 +neg,NEG-C006440,CN(c1ccc(C(=O)O)cc1)S(=O)(=O)c1ccnn1C1CCC1,train,8,0,1,458358 +neg,NEG-C006442,CN(c1ccc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1)c1ccnc(Nc2cccc(S(N)(=O)=O)c2)n1,train,13,0,1,374319 +neg,NEG-C006443,CN(c1ccc(O)cc1)S(=O)(=O)c1cccs1,train,5,0,1,12263 +neg,NEG-C006444,CN(c1cccc(CCC(=O)O)c1)S(=O)(=O)c1cnn(C2CCOCC2)c1,train,4,0,1,228746 +neg,NEG-C006445,CN(c1cccc(CNc2nc(Nc3ccc(O)cc3)ncc2C(F)(F)F)c1)S(C)(=O)=O,train,16,0,1,538252 +neg,NEG-C006449,CN(c1ccccc1)c1ccc2c(c1)CCC[C@H]2CNc1cnccc1C(=O)O,train,5,0,1,548935 +neg,NEG-C006452,CN(c1ccsc1C(=O)Nc1ccc2c(c1)CCC2)S(=O)(=O)c1ccccc1,train,5,0,1,486194 +neg,NEG-C006454,CN(c1nccc(=O)[nH]1)C1CCN(c2nc3ccccc3n2Cc2ccc(F)cc2)CC1,train,16,0,1,366397 +neg,NEG-C006456,CN/C(=C\[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1,train,5,0,1,53098 +neg,NEG-C006458,CN1C(=O)C(C)(C)COc2cc(NC(=O)COc3ccc(Cl)cc3Cl)ccc21,train,8,0,1,281224 +neg,NEG-C006459,CN1C(=O)C(C)(C)COc2cc(NC(=O)c3cccc(F)c3)ccc21,train,8,0,1,248787 +neg,NEG-C006462,CN1C(=O)C(Cc2ccc3ccccc3c2)N=C(c2ccc(O)cc2)c2cc(Cl)ccc21,train,5,0,1,390689 +neg,NEG-C006463,CN1C(=O)C(F)=C[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](C(=O)NCc5nc6ncccc6[nH]5)CC[C@H]4[C@@H]3CC[C@@H]12,train,8,0,1,395268 +neg,NEG-C006464,CN1C(=O)C(c2c(-c3ccccc3)[nH]c3c2c(=O)n(C)c(=O)n3C)c2ccccc21,train,6,0,1,349361 +neg,NEG-C006466,CN1C(=O)CC(C(=O)Nc2ccncc2)C1c1ccc(F)cc1,train,8,0,1,164096 +neg,NEG-C006467,CN1C(=O)CC(C(=O)O)C1c1ccc(Cl)c(F)c1,train,8,0,1,22251 +neg,NEG-C006468,CN1C(=O)CC(C(=O)O)C1c1ccc(F)cc1,train,4,0,1,23795 +neg,NEG-C006469,CN1C(=O)CC(C(=O)O)C1c1cccc(Cl)c1,train,6,0,1,449277 +neg,NEG-C006470,CN1C(=O)CC(C(=O)O)C1c1ccccc1,train,6,0,1,25786 +neg,NEG-C006471,CN1C(=O)CC(C(=O)O)C1c1ccnn1C,train,8,0,1,3297 +neg,NEG-C006472,CN1C(=O)CC(C(=O)O)C1c1cnn(C)c1,train,8,0,1,3289 +neg,NEG-C006473,CN1C(=O)CC(C)(C(=O)O)c2ccccc21,train,5,0,1,25781 +neg,NEG-C006474,CN1C(=O)CC(NS(=O)(=O)Cc2ccccc2Cl)C1=O,train,5,0,1,25062 +neg,NEG-C006476,CN1C(=O)CCC(C(=O)O)C1c1ccccc1,train,7,0,1,44098 +neg,NEG-C006480,CN1C(=O)CC[C@H](C(=O)O)[C@H]1c1ccnn1C,train,8,0,1,16373 +neg,NEG-C006481,CN1C(=O)CCc2cc(C(=O)NCC3(c4ccc(Cl)cc4)CCOCC3)ccc21,train,4,0,1,354351 +neg,NEG-C006482,CN1C(=O)CCc2cc(NC(=O)COc3ccc(F)cc3)ccc21,train,8,0,1,206365 +neg,NEG-C006486,CN1C(=O)CCc2cc(NC(=O)c3cccc4ccccc34)ccc21,train,8,0,1,305357 +neg,NEG-C006488,CN1C(=O)CCc2ccc(C(=O)O)cc21,train,5,0,1,11952 +neg,NEG-C006490,CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O,train,23,0,1,470675 +neg,NEG-C006491,CN1C(=O)C[C@H](C(=O)NCc2cccnc2N2CCOCC2)[C@H]1c1nccn1C,train,5,0,1,297159 +neg,NEG-C006492,CN1C(=O)Cc2cc(NC(=O)Nc3cccc(Cl)c3)ccc21,train,8,0,1,515846 +neg,NEG-C006493,CN1C(=O)Cc2cc(NC(=O)c3cccc(Br)c3)ccc21,train,5,0,1,118267 +neg,NEG-C006494,CN1C(=O)Cc2cc(NC(=O)c3ccccc3C(F)(F)F)ccc21,train,8,0,1,157719 +neg,NEG-C006495,CN1C(=O)Cc2cc(NS(=O)(=O)C3CCCCC3)ccc21,train,5,0,1,459541 +neg,NEG-C006496,CN1C(=O)Cc2cc(NS(=O)(=O)Cc3ccc(F)cc3)ccc21,train,8,0,1,123527 +neg,NEG-C006497,CN1C(=O)Cc2cc(S(=O)(=O)CCC(=O)N3CCN(c4ccccn4)CC3)ccc21,train,5,0,1,318659 +neg,NEG-C006498,CN1C(=O)Cc2cc(S(=O)(=O)N3CCCC3C(=O)O)ccc21,train,8,0,1,66856 +neg,NEG-C006500,CN1C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)[C@]1(CO)c1ccccc1,train,5,0,1,532443 +neg,NEG-C006501,CN1C(=O)NC(Cc2c[nH]c3c(Cl)cccc23)C1=O,train,3,0,1,37853 +neg,NEG-C006502,CN1C(=O)NC2(CCN(C(=O)Nc3cccc(C(=O)N4CCc5ccccc54)c3)CC2)C1=O,train,5,0,1,366711 +neg,NEG-C006503,CN1C(=O)NC2(CCN(C(=O)c3cc(C#N)cc(N(C)C)c3)CC2)C1=O,train,6,0,1,222279 +neg,NEG-C006504,CN1C(=O)NC2(CCN(C(=O)c3ccc4c(c3)ncn4C)C2)C1=O,train,5,0,1,131931 +neg,NEG-C006505,CN1C(=O)NC2(CCN(C(=O)c3ccc4ncsc4c3)CC2)C1=O,train,8,0,1,128347 +neg,NEG-C006507,CN1C(=O)NC2c3ccccc3OC13CCCS(=O)(=O)C23,train,5,0,1,66714 +neg,NEG-C006509,CN1C(=O)N[C@H](Cc2c[nH]c3c(Cl)cccc23)C1=O,train,5,0,1,37848 +neg,NEG-C006510,CN1C(=O)[C@@H](NC(=O)c2n[nH]c(Cc3ccccc3)n2)COc2ccccc21,train,5,0,1,280610 +neg,NEG-C006511,CN1C(=O)[C@@]23C[C@]4([C@]56C[C@@]78SS[C@@](CO)(C(=O)N7[C@H]5Nc5ccccc56)N(C)C8=O)c5ccccc5N[C@@H]4N2C(=O)[C@]1(CO)SS3,train,5,0,1,405537 +neg,NEG-C006512,CN1C(=O)c2cc(C(=O)N3CCN(c4ncccn4)CC3)nn2CC1(C)C(=O)NC1CCCCCC1,train,8,0,1,381849 +neg,NEG-C006513,CN1C(=O)c2cc(S(=O)(=O)NC3CCCCCC3)ccc2Oc2cccnc21,train,5,0,1,290005 +neg,NEG-C006515,CN1C(=O)c2ccc(NC(=O)c3ccc(Br)o3)cc2C1=O,train,5,0,1,80390 +neg,NEG-C006519,CN1C(=O)c2cccc3c(S(=O)(=O)NC(Cc4c[nH]c5ccccc45)C(=O)O)ccc1c23,train,16,0,1,348671 +neg,NEG-C006521,CN1C(=O)c2cccc3c(S(=O)(=O)Nc4ccc(Oc5ccncc5)cc4)ccc1c23,train,7,0,1,491527 +neg,NEG-C006522,CN1C(=O)c2cccc3c(S(=O)(=O)Nc4nccs4)ccc1c23,train,8,0,1,82824 +neg,NEG-C006523,CN1C(=O)c2ccccc2C(C(=O)NCCc2c[nH]c3ccccc23)C1c1ccc2c(c1)OCO2,train,5,0,1,497365 +neg,NEG-C006524,CN1C(=O)c2ccccc2NC(=O)[C@]12O[C@@H]2c1cccc(O)c1,train,8,0,1,159785 +neg,NEG-C006526,CN1C(=O)c2cccnc2Sc2cc(NC(=O)c3c(F)cccc3Cl)ccc21,train,6,0,1,273678 +neg,NEG-C006527,CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O,train,13,0,1,512530 +neg,NEG-C006528,CN1C(C(=O)Nc2ccccn2)=C(O)c2sc(Cl)cc2S1(=O)=O,train,13,0,1,35859 +neg,NEG-C006530,CN1C(CCl)Nc2cc(Cl)c(S(N)(=O)=O)cc2S1(=O)=O,train,12,0,1,439879 +neg,NEG-C006533,CN1CC(=O)N2[C@H](c3c[nH]c4ccc(Cl)cc34)c3cc4c(cc3C[C@H]2C1=O)OCO4,train,5,0,1,328962 +neg,NEG-C006537,CN1CC(CCNC(=O)Nc2cnn(-c3ccncc3)c2)CC1=O,train,4,0,1,144308 +neg,NEG-C006538,CN1CC(O)=C(c2ccccc2Oc2ccc(Cl)cc2)C1=O,train,8,0,1,159015 +neg,NEG-C006540,CN1CC=C(CNC(=O)c2ccc3c(c2)[nH]c(=O)n3CC(F)(F)F)CC1,train,5,0,1,174499 +neg,NEG-C006541,CN1CCC(C2CCN(C(=O)NCc3nc(-c4ccc(F)cc4)n[nH]3)C2)CC1,train,5,0,1,297750 +neg,NEG-C006542,CN1CCC(CCNC(=O)c2ccc3c(c2)NC(=O)CNC3=O)CC1,train,5,0,1,231591 +neg,NEG-C006543,CN1CCC(CNC(=O)CNC(=O)c2ccc3ccccc3c2)CC1,train,8,0,1,294699 +neg,NEG-C006544,CN1CCC(CNC(=O)c2cc(=O)[nH]cn2)C1=O,train,5,0,1,16024 +neg,NEG-C006545,CN1CCC(CNc2ccc3ncc(-c4cccc(OC(F)(F)F)c4)n3n2)CC1,train,5,0,1,286405 +neg,NEG-C006546,CN1CCC(COc2cnc(-c3cccc(CO)c3)nc2)CC1,train,5,0,1,227548 +neg,NEG-C006549,CN1CCC(NC(=O)Nc2cnn(-c3ccccc3Br)c2)C1=O,train,5,0,1,513222 +neg,NEG-C006550,CN1CCC(NS(=O)(=O)c2cccnc2C(F)(F)F)CC1,train,4,0,1,29062 +neg,NEG-C006552,CN1CCC(Nc2ncc3ncnc(Nc4ccc(F)c(Cl)c4)c3n2)CC1,train,5,0,1,473443 +neg,NEG-C006553,CN1CCC(Oc2ccc(C(=O)O)cc2)CC1,train,3,0,1,47630 +neg,NEG-C006554,CN1CCC(c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)CC1,train,4,0,1,312655 +neg,NEG-C006555,CN1CCC2(CCCN2C(=O)c2cc(F)cc3[nH]cnc23)CC1,train,7,0,1,182679 +neg,NEG-C006556,CN1CCCC(C(=O)N2CCN(c3nc(-c4ccccc4)c(F)c(=O)[nH]3)CC2)C1,train,5,0,1,321486 +neg,NEG-C006559,CN1CCCC1c1cc(C(=O)O)n[nH]1,train,5,0,1,441703 +neg,NEG-C006560,CN1CCCCC1CN1CCN(S(=O)(=O)c2cc(F)cc(C(=O)O)c2)CC1,train,8,0,1,234675 +neg,NEG-C006561,CN1CCC[C@@H]1[C@@H](O)c1c[nH]c2ccc(Br)cc12,train,1,0,1,67793 +neg,NEG-C006563,CN1CCCn2cc(S(=O)(=O)NCCc3ccc(Cl)cc3)cc2C1=O,train,5,0,1,469002 +neg,NEG-C006564,CN1CCN(C(=O)Nc2ccc3c(c2)N(C)S(=O)(=O)N3C)CC1,train,3,0,1,77379 +neg,NEG-C006566,CN1CCN(C(=S)NC(=O)c2ccc(C(C)(C)C)cc2)CC1,train,2,0,1,194816 +neg,NEG-C006567,CN1CCN(C(=S)NC(=O)c2nn(C)cc2Cl)CC1,train,3,0,1,17115 +neg,NEG-C006569,CN1CCN(C(=S)Nc2ccc(Cl)c(Cl)c2)CC1,train,5,0,1,27329 +neg,NEG-C006570,CN1CCN(C(C(=O)O)c2cccc(Cl)c2)CC1,train,3,0,1,508014 +neg,NEG-C006571,CN1CCN(C(CNS(=O)(=O)c2ccc(Cl)cc2)c2ccc(F)cc2)CC1,train,4,0,1,261187 +neg,NEG-C006573,CN1CCN(C2CCN(C(=O)Nc3cc(Oc4ccc(NC(=O)C5(C(=O)Nc6ccc(F)cc6)CC5)c(F)c4)ccn3)CC2)CC1,train,5,0,1,412624 +neg,NEG-C006574,CN1CCN(CC(=O)Nc2ccc(S(N)(=O)=O)cc2)CC1,train,4,0,1,51618 +neg,NEG-C006576,CN1CCN(Cc2ccc(NC(=O)Cc3ccc(Oc4cc(NC(=O)C5CC5)ncn4)cc3)cc2C(F)(F)F)CC1,train,5,0,1,402652 +neg,NEG-C006582,CN1CCN(S(=O)(=O)c2ccc(NC(=O)CCC(=O)O)cc2)CC1,train,5,0,1,460004 +neg,NEG-C006583,CN1CCN(c2cc(C(=O)Nc3cn[nH]c3)ccn2)CC1,train,4,0,1,72519 +neg,NEG-C006584,CN1CCN(c2cc(C(=O)O)ccn2)CC1,train,6,0,1,448198 +neg,NEG-C006585,CN1CCN(c2cc(NC(=O)Nc3ccc(OC(F)(F)F)cc3)ncn2)CC1,train,8,0,1,174643 +neg,NEG-C006586,CN1CCN(c2ccc(-c3cccc(CN4CCOCC4)c3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)CC1,train,5,0,1,402783 +neg,NEG-C006587,CN1CCN(c2ccc(-c3cccc(NC(=O)COc4ccc(F)cc4F)c3)nn2)CC1,train,1,0,1,351991 +neg,NEG-C006589,CN1CCN(c2ccc(C(=O)Nc3cc(-c4cccc(NS(=O)(=O)c5ccccc5)c4)[nH]n3)cc2)CC1,train,6,0,1,392510 +neg,NEG-C006590,CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)cc(F)c5)cc34)c(NC3CCOCC3)c2)CC1,train,12,0,1,408969 +neg,NEG-C006591,CN1CCN(c2ccc(Nc3c4ccccc4nc4ccccc34)cc2)CC1,train,5,0,1,365616 +neg,NEG-C006593,CN1CCN(c2ccc3nc(-c4c(N)c5c(F)cccc5[nH]c4=O)[nH]c3c2)CC1,train,5,0,1,310758 +neg,NEG-C006595,CN1CCN(c2ccc3nc(-c4ccc5nc(-c6ccc(Cl)cc6)[nH]c5c4)[nH]c3c2)CC1,train,5,0,1,374862 +neg,NEG-C006597,CN1CCN(c2ccc3nc(-c4ccc5nc(-c6ccc(O)c(I)c6)[nH]c5c4)[nH]c3c2)CC1,train,4,0,1,494832 +neg,NEG-C006598,CN1CCN(c2ccc3nc(-c4ccc5nc(-c6ccc(O)cc6)[nH]c5c4)[nH]c3c2)CC1,train,5,0,1,375995 +neg,NEG-C006601,CN1CCN(c2ccc3nc(-c4ccc5nc(-c6cccc(O)c6)[nH]c5c4)[nH]c3c2)CC1,train,4,0,1,376000 +neg,NEG-C006603,CN1CCN(c2ccc3nc(-c4ccc5nc(-c6cccc(OCCCC(=O)O)c6)[nH]c5c4)[nH]c3c2)CC1,train,4,0,1,402513 +neg,NEG-C006605,CN1CCN(c2nc(-c3ccc(C(=O)NC4(C(=O)NCC#N)CCCCC4)cc3)cs2)CC1,train,3,0,1,370443 +neg,NEG-C006606,CN1CCN(c2nc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c3ccccc3n2)CC1,train,5,0,1,374627 +neg,NEG-C006607,CN1CCN(c2nc(Nc3ccc4c(c3)OCO4)c3cnn(-c4ccccc4)c3n2)CC1,train,8,0,1,352912 +neg,NEG-C006608,CN1CCN(c2nc(Nc3ccccc3)c3cnn(-c4ccccc4)c3n2)CC1,train,4,0,1,336772 +neg,NEG-C006609,CN1CCN(c2ncc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cn2)CC1,train,8,0,1,170039 +neg,NEG-C006610,CN1CCN(c2ncc(NC(=O)c3ccc(C(F)(F)F)cc3)cn2)CC1,train,5,0,1,467818 +neg,NEG-C006612,CN1CCOc2ccc(NS(=O)(=O)C3CCCCC3)cc2C1=O,train,5,0,1,464019 +neg,NEG-C006613,CN1CCS(=O)(=O)CC1CC(=O)O,train,5,0,1,558135 +neg,NEG-C006614,CN1CC[C@@H](NC(=O)Nc2ccc(C#N)cc2)C[C@@H]1c1nc2ccccc2[nH]1,train,13,0,1,314119 +neg,NEG-C006615,CN1CC[C@@H](c2c(O)cc(O)c3c(=O)cc(-c4ccc(C(F)(F)F)cc4Cl)oc23)[C@@H]1CO,train,5,0,1,329867 +neg,NEG-C006617,CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccc(C(F)(F)F)cc4Cl)oc23)[C@H]1CO,train,6,0,1,329874 +neg,NEG-C006618,CN1CCc2c(c3ccccc3n2Cc2ccc(C(=O)NO)cc2)C1,train,10,0,1,284853 +neg,NEG-C006619,CN1CCc2c(sc(NC(=O)c3cc(-c4ccccc4)nc4ccccc34)c2C(N)=O)C1,train,8,0,1,550210 +neg,NEG-C006620,CN1CCc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)N(C)C)CC[C@@H]3NC(=O)C(=O)Nc3ccc(Cl)cn3)sc2C1,train,25,0,1,370005 +neg,NEG-C006621,CN1CCc2nc(NC(=O)c3cccc(F)c3)sc2C1,train,4,0,1,509592 +neg,NEG-C006623,CN1C[C@@H](NC(=O)c2ccn3nnnc3c2)[C@H](c2cncn2C)C1,train,8,0,1,101505 +neg,NEG-C006624,CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21,train,13,0,1,554649 +neg,NEG-C006625,CN1C[C@H]2CN(C(=O)Cc3cncc(O)c3)C[C@@]2(C)C1,train,5,0,1,108225 +neg,NEG-C006626,CN1Cc2c(NC(=O)C3(C)COC3)cccc2C1=O,train,8,0,1,66498 +neg,NEG-C006627,CN1Cc2ccccc2C(NC(=O)c2cc3c(c(S(N)(=O)=O)c2)CCC3)C1,train,5,0,1,289800 +neg,NEG-C006628,CN1N=C(C(=O)NC(C(=O)O)c2ccc(Cl)cc2)CCC1=O,train,5,0,1,60486 +neg,NEG-C006629,CN1[C@@H]2CC[C@H]1CC(OC(=O)c1c[nH]c3ccccc13)C2,train,8,0,1,179709 +neg,NEG-C006630,CN1c2cc(F)c(NC(=O)C3CCCN(C(=O)OC(C)(C)C)C3)cc2N(C)S1(=O)=O,train,5,0,1,480912 +neg,NEG-C006631,CN1c2cc(F)c(NC(=O)COc3ccc(Cl)cc3)cc2N(C)S1(=O)=O,train,5,0,1,122482 +neg,NEG-C006633,CN1c2ccc(C(=O)O)cc2C(C)(C)S1(=O)=O,train,8,0,1,15230 +neg,NEG-C006634,CN1c2ccc(F)cc2N(CCNC(=O)C(C)(C)Oc2ccc(Cl)cc2)S1(=O)=O,train,1,0,1,534296 +neg,NEG-C006636,CN1c2ccc(F)cc2N(CCNC(=O)c2cc(Br)cs2)S1(=O)=O,train,8,0,1,58513 +neg,NEG-C006637,CN1c2ccc(F)cc2N(CCNC(=O)c2ccc(Cn3ccnc3)cc2)S1(=O)=O,train,3,0,1,281944 +neg,NEG-C006638,CN1c2ccc(F)cc2N(CCNC(=O)c2ccncc2F)S1(=O)=O,train,8,0,1,87322 +neg,NEG-C006639,CN1c2ccc(NC(=O)C3CCOCC3)cc2N(C)S1(=O)=O,train,8,0,1,73819 +neg,NEG-C006641,CN1c2ccccc2C(=O)N2CCc3c([nH]c4ccccc34)[C@H]21,train,5,0,1,243615 +neg,NEG-C006644,CN=C(N)NCCCCC/C=C(/C)CC(C)C1OC(=O)C(C)C(O)/C=C/C(C)C(O)CC(O)C(C)C(O)CCC(C)C(O)CC2(O)OC(CC(OC(=O)CC(=O)O)CC(O)CC(O)C(C)C(O)/C(C)=C/CCC1C)CC(O)C2O,train,2,0,1,426473 +neg,NEG-C006646,CN=C(NC#N)NCCSCc1csc(N=C(N)N)n1,train,5,0,1,447249 +neg,NEG-C006647,CN=C(NC#N)NCCSCc1nc[nH]c1C,train,10,0,1,5430 +neg,NEG-C006650,CN=C(NS(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1,train,5,0,1,348814 +neg,NEG-C006652,CN=S(=O)(c1ccc(NC(=O)N2CCC(F)(F)C2)cc1)N(C)C,train,8,0,1,75128 +neg,NEG-C006655,CNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C,train,5,0,1,190201 +neg,NEG-C006658,CNC(=O)C1(NC(=O)C2Cc3ccccc3S2(=O)=O)CCCC1,train,8,0,1,142894 +neg,NEG-C006659,CNC(=O)C1(NC(=O)CC(NC(C)=O)c2ccc(Cl)cc2)CCCC1,train,5,0,1,230134 +neg,NEG-C006661,CNC(=O)C1(NC(=O)c2cccc(-n3nccc3C(F)(F)F)c2)CCCC1,train,8,0,1,212941 +neg,NEG-C006662,CNC(=O)C1=C(C)NC(=S)NC1c1ccc(Cl)cc1Cl,train,5,0,1,451182 +neg,NEG-C006665,CNC(=O)C1CCCCN1C(=O)c1[nH]c2ccc(F)cc2c1Cl,train,8,0,1,129414 +neg,NEG-C006668,CNC(=O)C1CCCCN1C(=O)c1ccc2c(c1)[nH]c(=O)n2C1CCCC1,train,7,0,1,296910 +neg,NEG-C006669,CNC(=O)C1CCCCN1C(=O)c1cccc(-c2ncn[nH]2)c1,train,8,0,1,139909 +neg,NEG-C006671,CNC(=O)C1CCCN(C(=O)Nc2sc(C)nc2CC(C)C)C1,train,8,0,1,154264 +neg,NEG-C006672,CNC(=O)C1CCCN1C(=O)CNC(=O)c1ccsc1C(F)F,train,8,0,1,68133 +neg,NEG-C006673,CNC(=O)C1CCCN1C(=O)c1ccc(O)c(Cl)c1,train,8,0,1,42901 +neg,NEG-C006674,CNC(=O)C1CCCN1S(=O)(=O)c1c(C)csc1C(=O)O,train,1,0,1,505953 +neg,NEG-C006675,CNC(=O)C1CCCN1S(=O)(=O)c1ccccc1C(=O)O,train,10,0,1,45738 +neg,NEG-C006676,CNC(=O)C1CCS(=O)(=O)C12CN(C(=O)c1n[nH]c(C(F)(F)F)c1C)C2,train,8,0,1,510227 +neg,NEG-C006677,CNC(=O)C1Cc2ccccc2N1C(=O)Nc1ccc2c(c1)OCO2,train,8,0,1,207627 +neg,NEG-C006678,CNC(=O)C1Cc2ccccc2N1C(=O)Nc1ccccc1Cl,train,5,0,1,163380 +neg,NEG-C006679,CNC(=O)CCNC(=O)c1ccccc1-c1ccccc1C#N,train,5,0,1,206777 +neg,NEG-C006680,CNC(=O)CCNc1nc2ccc(F)cc2n1C,train,5,0,1,27568 +neg,NEG-C006681,CNC(=O)CN1CCC(NC(=O)Nc2ccnc(C)c2)CC1,train,3,0,1,112855 +neg,NEG-C006682,CNC(=O)CN1CCC(NC(=O)c2sc3nccn3c2C)CC1,train,5,0,1,460041 +neg,NEG-C006683,CNC(=O)CN1CCC(Oc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)CC1,train,8,0,1,354331 +neg,NEG-C006684,CNC(=O)CN1CCN(C(=O)Nc2ccnnc2C)CC1,train,8,0,1,452801 +neg,NEG-C006686,CNC(=O)CNC(=O)c1ccnc(Oc2ccccc2)c1,train,8,0,1,90709 +neg,NEG-C006691,CNC(=O)CS(=O)(=O)C1CCN(C(=O)CCc2ccc(C(F)(F)F)cc2)CC1,train,8,0,1,226921 +neg,NEG-C006692,CNC(=O)CS(=O)(=O)c1cn(CC(=O)N(C(C)C)C(C)C)c2ccccc12,train,13,0,1,270278 +neg,NEG-C006693,CNC(=O)CSc1nc2sc3c(c2c(=O)[nH]1)CCCC3,train,8,0,1,451663 +neg,NEG-C006694,CNC(=O)CSc1nnc(SCC(=O)NC)n1-c1ccccc1,train,5,0,1,69820 +neg,NEG-C006695,CNC(=O)C[C@@H]1CN(C(=O)NCc2cccc(C(F)(F)F)c2)C[C@H]1O,train,5,0,1,141656 +neg,NEG-C006699,CNC(=O)Cc1ccc(NS(=O)(=O)Cc2ccccc2)cc1,train,8,0,1,134942 +neg,NEG-C006700,CNC(=O)Cc1ccc(NS(=O)(=O)c2c(C)ccc3cccnc23)cc1,train,5,0,1,249496 +neg,NEG-C006701,CNC(=O)Cn1c(CO)cnc1SCc1ccccc1C,train,16,0,1,102825 +neg,NEG-C006702,CNC(=O)Cn1cc(Nc2cc(Oc3ccccc3Br)ncn2)cn1,train,5,0,1,461673 +neg,NEG-C006703,CNC(=O)Cn1cnc(NC(=O)CCC2CC2)n1,train,5,0,1,18012 +neg,NEG-C006704,CNC(=O)Cn1nc(NC(=O)NC(C)c2ccc(OCC(=O)NC3CC3)cc2)cc1C,train,5,0,1,324629 +neg,NEG-C006705,CNC(=O)N1CCCC(c2cccc(C(=O)NCc3ccc(C(F)(F)F)cc3)c2)C1,train,8,0,1,337176 +neg,NEG-C006707,CNC(=O)NC(=O)CSc1nnc(-c2ccc(C)cc2)n1N,train,5,0,1,452021 +neg,NEG-C006708,CNC(=O)NC(=O)CSc1nnc(CN2CCC(C)CC2)o1,train,4,0,1,52359 +neg,NEG-C006709,CNC(=O)NC(=O)CSc1nnc(CNc2ccc(F)cc2)o1,train,5,0,1,41789 +neg,NEG-C006710,CNC(=O)NC(=O)CSc1nnc(CSc2ccc(C)nn2)n1-c1ccccc1,train,8,0,1,215294 +neg,NEG-C006711,CNC(=O)NC(=O)CSc1nnc(Cc2ccccc2)n1-c1ccc(Cl)cc1,train,5,0,1,244998 +neg,NEG-C006712,CNC(=O)NC(=O)CSc1nnc(Cc2ccccc2)o1,train,5,0,1,451516 +neg,NEG-C006714,CNC(=O)NC(=O)Cn1cnc2sc(-c3ccccc3)cc2c1=O,train,8,0,1,121592 +neg,NEG-C006715,CNC(=O)NC(=O)Cn1cnc2sc3c(c2c1=O)CCCCC3,train,5,0,1,100933 +neg,NEG-C006719,CNC(=O)Nc1cc(Oc2cncc(C)c2)c(-c2ccc(OCC(C)(C)O)nc2)cn1,train,5,0,1,340120 +neg,NEG-C006720,CNC(=O)O[C@H]1COc2ccc(N3CCN(C4COC4)CC3)cc2[C@@H]1NC(=O)c1ccc(F)cc1,train,5,0,1,550613 +neg,NEG-C006721,CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)NO)C(C)(C)C,train,8,0,1,115328 +neg,NEG-C006723,CNC(=O)[C@@H](NC(=O)c1ccc(C(C)C)[nH]c1=O)C(C)C,train,8,0,1,112366 +neg,NEG-C006724,CNC(=O)[C@H](C)Cn1cnc2ccc(-c3cnc(OC)c(NS(=O)(=O)c4ccc(F)cc4Cl)c3)cc2c1=O,train,8,0,1,374796 +neg,NEG-C006725,CNC(=O)[C@H](CC(C)C)NC(=O)c1ccc(-c2ccco2)[nH]c1=O,train,8,0,1,183885 +neg,NEG-C006726,CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)NO)CC(C)C,train,5,0,1,299442 +neg,NEG-C006727,CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)[C@H](CSc1cccs1)C(=O)NO,train,5,0,1,359665 +neg,NEG-C006728,CNC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc3c(c2)OCO3)N1,train,5,0,1,280265 +neg,NEG-C006729,CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O,train,5,0,1,208707 +neg,NEG-C006731,CNC(=O)c1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I,train,4,0,1,20780 +neg,NEG-C006732,CNC(=O)c1c(NC(=O)C2=COCCO2)sc2c1CCCC2,train,5,0,1,99605 +neg,NEG-C006734,CNC(=O)c1cc(C#N)cc(C)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl,train,5,0,1,239091 +neg,NEG-C006735,CNC(=O)c1cc(C(=O)NC2CC2)cn(Cc2ccccc2)c1=O,train,8,0,1,213626 +neg,NEG-C006737,CNC(=O)c1cc(COc2nnc(Nc3ccc(Cl)cc3)c3ccoc23)ccn1,train,8,0,1,275195 +neg,NEG-C006738,CNC(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl,train,8,0,1,199527 +neg,NEG-C006740,CNC(=O)c1cc(NC(=O)CCn2cnnn2)ccc1Cl,train,5,0,1,25133 +neg,NEG-C006741,CNC(=O)c1cc(Nc2ccc(Oc3ccnc(C(=O)NC)c3)cc2F)ccn1,train,8,0,1,277662 +neg,NEG-C006742,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc4ncccc4c3)c(F)c2)ccn1,train,5,0,1,497948 +neg,NEG-C006743,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(F)(C(F)(F)F)C(F)(F)F)ccc3F)cc2)ccn1,train,8,0,1,546667 +neg,NEG-C006744,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)cc[n+]1[O-],train,8,0,1,302726 +neg,NEG-C006745,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1,train,40,0,1,485337 +neg,NEG-C006746,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1,train,30,0,1,303135 +neg,NEG-C006747,CNC(=O)c1cc(Oc2ccc3nc(N[C@@H]4CCCC[C@H]4O)sc3c2)ccn1,train,8,0,1,287823 +neg,NEG-C006750,CNC(=O)c1cc2c(cn1)[nH]c1ccccc12,train,4,0,1,37159 +neg,NEG-C006753,CNC(=O)c1cc2ccccc2[nH]1,train,8,0,1,502696 +neg,NEG-C006754,CNC(=O)c1ccc(C(=O)O)cn1,train,8,0,1,438310 +neg,NEG-C006756,CNC(=O)c1ccc(C)c(NC(=O)c2cn(C)nc2C(F)F)c1,train,7,0,1,92480 +neg,NEG-C006757,CNC(=O)c1ccc(Cl)c(NC(=O)C2CC2)c1,train,2,0,1,25005 +neg,NEG-C006758,CNC(=O)c1ccc(NC(=O)C(C)c2ccc(C(F)(F)F)cc2)nc1,train,8,0,1,163938 +neg,NEG-C006759,CNC(=O)c1ccc(NC(=O)CNC(=O)CCC2CCCC2)cc1,train,8,0,1,233163 +neg,NEG-C006760,CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3nccnc3N(C)S(C)(=O)=O)n2)cc1,train,13,0,1,284318 +neg,NEG-C006761,CNC(=O)c1ccc(OC)c(NC(=O)CNC(=O)CNC(C)=O)c1,train,5,0,1,106892 +neg,NEG-C006762,CNC(=O)c1ccc2c(C(=Nc3cccc(CN(C)C)c3)c3ccccc3)c(O)[nH]c2c1,train,5,0,1,385344 +neg,NEG-C006763,CNC(=O)c1cccc(C(=O)N2CCCCC2c2ccn[nH]2)c1,train,8,0,1,180824 +neg,NEG-C006764,CNC(=O)c1cccc(C(=O)O)c1,train,6,0,1,446540 +neg,NEG-C006765,CNC(=O)c1cccc(C(=O)O)n1,train,8,0,1,438318 +neg,NEG-C006766,CNC(=O)c1cccc(CCNC(=O)c2cccc3c2CCOC3)c1,train,5,0,1,483076 +neg,NEG-C006767,CNC(=O)c1cccc(N2CC(O)=C(c3nc4ccccc4[nH]3)C2=N)c1,train,6,0,1,244054 +neg,NEG-C006769,CNC(=O)c1cccc(NC(=O)C2CC(=O)N(c3ccc(F)c(C)c3)C2)c1,train,6,0,1,281887 +neg,NEG-C006770,CNC(=O)c1cccc(NC(=O)C2CCOc3ccccc32)c1,train,8,0,1,210099 +neg,NEG-C006771,CNC(=O)c1cccc(NC(=O)CC2(n3cccc3)CCOCC2)c1,train,8,0,1,262131 +neg,NEG-C006772,CNC(=O)c1cccc(NC(=O)CC2OCCc3ccccc32)c1,train,5,0,1,252467 +neg,NEG-C006773,CNC(=O)c1cccc(NC(=O)N2CCC(Oc3ccccc3Cl)CC2)c1,train,5,0,1,286081 +neg,NEG-C006774,CNC(=O)c1cccc(NC(=O)[C@H](N)CCSC)c1,train,8,0,1,452533 +neg,NEG-C006775,CNC(=O)c1cccc(NC(=O)c2cc3ccccc3[nH]c2=O)c1,train,8,0,1,202052 +neg,NEG-C006776,CNC(=O)c1cccc(Nc2nccc(N3CC(Oc4ccc(F)cc4C)C3)n2)c1,train,5,0,1,333799 +neg,NEG-C006777,CNC(=O)c1cccc(S(=O)(=O)N2CCNC(=O)C2)c1,train,8,0,1,27871 +neg,NEG-C006778,CNC(=O)c1ccccc1Nc1cc(Nc2ccc(N3CCOCC3)cc2OC)ncc1C(F)(F)F,train,10,0,1,376990 +neg,NEG-C006779,CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCNCC3)cc2)ncc1Cl,train,10,0,1,490329 +neg,NEG-C006780,CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2OC)ncc1Cl,train,4,0,1,354448 +neg,NEG-C006782,CNC(=O)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1,train,13,0,1,329534 +neg,NEG-C006783,CNC(=O)c1ccn(C2CCCN(c3ccncc3C(N)=O)C2)n1,train,8,0,1,144322 +neg,NEG-C006784,CNC(=O)c1ccsc1NC(=O)Cc1ccc(C)cc1C,train,8,0,1,134604 +neg,NEG-C006785,CNC(=O)c1ccsc1NC(=O)NC(C(N)=O)C(C)C,train,5,0,1,31666 +neg,NEG-C006786,CNC(=O)c1cn(C[C@H](F)CCc2ccc(NC(=O)Cc3cc(OC4CC(F)(F)C4)cc(C)n3)nn2)nn1,train,8,0,1,367899 +neg,NEG-C006787,CNC(=O)c1cnn(-c2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1,train,6,0,1,101563 +neg,NEG-C006790,CNC(=O)c1sc(-c2cccc(C(=O)O)c2)nc1C,train,6,0,1,38615 +neg,NEG-C006791,CNC(=S)N(Cc1ccc(OC)cc1)C1CC(=O)N(c2ccc(Cl)cc2)C1=O,train,6,0,1,281424 +neg,NEG-C006795,CNC1CCCN(C(=O)c2c[nH]cc2-c2ccc(Cl)s2)C1,train,8,0,1,98435 +neg,NEG-C006796,CNCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O)C(C)C)C(C)C,train,6,0,1,421003 +neg,NEG-C006797,CNCCCC(=O)NC(C)c1cccc(NC(C)=O)c1,train,5,0,1,112235 +neg,NEG-C006799,CNCC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(CC4=C(c5ccc(Cl)cc5)CCC(C)(C)C4)CC3)cc2)cc1S(=O)(=O)C(F)(F)F,train,4,0,1,422134 +neg,NEG-C006800,CNCCc1ccccc1C(=O)Nc1ccc2c(c1)CCC(=O)N2,train,5,0,1,255756 +neg,NEG-C006802,CNCc1cc(Oc2ccc3c(ccn3C(=O)Nc3cc(C(F)(F)F)n(C)n3)c2)ncn1,train,5,0,1,481733 +neg,NEG-C006804,CNCc1ccc(NC(=O)c2c[nH]c3c2C(=O)CCC3)cc1,train,8,0,1,175378 +neg,NEG-C006805,CNCc1cccc(NC(=O)C2COc3ccccc3C2)c1,train,5,0,1,217002 +neg,NEG-C006806,CNCc1ccccc1-c1csc([C@@H](C)Nc2nc(C)nc3cc(OC)c(OC)cc23)c1,train,5,0,1,378865 +neg,NEG-C006809,CNS(=O)(=O)C1CCN(C(=O)c2ccc3c(c2)CCC=C3)CC1,train,8,0,1,186922 +neg,NEG-C006810,CNS(=O)(=O)C1CCN(Cc2nnc(-c3ccc(Cl)cc3)n2C)CC1,train,5,0,1,520532 +neg,NEG-C006811,CNS(=O)(=O)C1CCN(S(=O)(=O)c2cccc3c2OCC3)CC1,train,5,0,1,75625 +neg,NEG-C006812,CNS(=O)(=O)CC(=O)Nc1ccc(-n2ncc3ccccc32)cc1,train,8,0,1,128380 +neg,NEG-C006814,CNS(=O)(=O)CCc1ccc2[nH]cc(C3CCN(C)CC3)c2c1,train,4,0,1,471128 +neg,NEG-C006815,CNS(=O)(=O)CCn1cc(-c2ccc(OC)cc2Cl)nn1,train,5,0,1,505836 +neg,NEG-C006819,CNS(=O)(=O)N1CCN(C(=O)c2ccnc(C3CC3)n2)CC1,train,5,0,1,50605 +neg,NEG-C006820,CNS(=O)(=O)Nc1nccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1F,train,5,0,1,485811 +neg,NEG-C006821,CNS(=O)(=O)c1c(Cl)cc(Cl)cc1[N+](=O)[O-],train,4,0,1,432742 +neg,NEG-C006822,CNS(=O)(=O)c1cc(C(=O)N2CCC(c3ccccc3C)C2)co1,train,8,0,1,180340 +neg,NEG-C006824,CNS(=O)(=O)c1ccc(C(=O)N2CCOCC23CC3)cn1,train,5,0,1,47160 +neg,NEG-C006826,CNS(=O)(=O)c1ccc(N2CC(C(=O)O)CC2=O)cc1,train,8,0,1,26837 +neg,NEG-C006827,CNS(=O)(=O)c1ccc(NC(=O)C2CC3C=CC2C3)cc1,train,5,0,1,99268 +neg,NEG-C006828,CNS(=O)(=O)c1cccc(C(C)NC(=O)c2cn[nH]c2-c2ccccc2F)c1,train,8,0,1,533344 +neg,NEG-C006829,CNS(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2OC)ncc1Br,train,9,0,1,357366 +neg,NEG-C006831,CNS(=O)(=O)c1cccnc1Nc1cccc(C(C)C)c1,train,13,0,2,102847 +neg,NEG-C006832,CNS(=O)(=O)c1csc(C(=O)N2CCc3cccc(C)c32)c1,train,8,0,1,93580 +neg,NEG-C006834,CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1)C1CCCCC1,train,8,0,1,381799 +neg,NEG-C006835,CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1,train,15,0,1,396942 +neg,NEG-C006838,CNc1cc(=O)n(C2CC2)c(=O)n1-c1ccc(I)cc1F,train,3,0,1,59371 +neg,NEG-C006839,CNc1cc(=O)n(C2CCCCC2)c(=O)n1C1CCCCC1,train,8,0,1,196415 +neg,NEG-C006841,CNc1ccc(-c2nc(N3CCOCC3)c3sc(CN(C)c4ncc(C(=O)NO)cn4)cc3n2)cn1,train,5,0,1,355376 +neg,NEG-C006843,CNc1ccc(F)cc1C(=O)O,train,3,0,1,502289 +neg,NEG-C006844,CNc1ccc([N+](=O)[O-])c(Nc2ccc3[nH]ncc3c2)n1,train,5,0,1,38928 +neg,NEG-C006846,CNc1nc(-c2cccc(NC(=O)c3ccc(C(=O)OC)cc3)c2)c2cc(OC)c(OC)cc2n1,train,8,0,1,384258 +neg,NEG-C006847,CNc1nc(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1,train,3,0,1,16726 +neg,NEG-C006849,CNc1nc(C)c(-c2nc3ccccc3c(=O)n2-c2ccc(C(C)=O)cc2)s1,train,8,0,1,485857 +neg,NEG-C006851,CNc1nc(NCc2ccc(NS(C)(=O)=O)cc2Cl)cc(-c2ccccn2)n1,train,5,0,1,212716 +neg,NEG-C006852,CNc1nc(Nc2cn(C(C)(C)C#N)nc2C)ncc1C(F)(F)F,train,1,0,1,65906 +neg,NEG-C006856,CNc1ncnc2cc(C(=O)N3CCN(CC(=O)N4CCCCC4)CC3)ccc12,train,6,0,1,324526 +neg,NEG-C006857,CNc1ncnc2cc(C(=O)O)ccc12,train,3,0,1,9247 +neg,NEG-C006858,CNc1oc(COc2ccc(Br)cc2)nc1C#N,train,4,0,1,21411 +neg,NEG-C006859,CNc1snc(C)c1C(=O)N1CCC(Cc2ccc(F)cc2)C1,train,4,0,1,179437 +neg,NEG-C006860,CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nc(C)c(CC(=O)O)s3)CS[C@H]12)c1csc(N)n1,train,8,0,1,283693 +neg,NEG-C006861,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(/C=C\c3scnc3C)CS[C@H]12)c1csc(N)n1,train,8,0,1,247576 +neg,NEG-C006862,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1,train,16,0,1,462300 +neg,NEG-C006863,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@H]12)c1ccco1,train,8,0,1,128541 +neg,NEG-C006864,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC(=O)c3ccco3)CS[C@H]12)c1csc(N)n1,train,10,0,1,533114 +neg,NEG-C006866,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]12)c1csc(N)n1,train,14,0,1,462332 +neg,NEG-C006867,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cn3ccc(=N)n3CCO)CS[C@H]12)c1csc(N)n1,train,5,0,1,260840 +neg,NEG-C006869,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OC(C)OC(C)=O)=C(COC(N)=O)CS[C@H]12)c1ccco1,train,13,0,1,287508 +neg,NEG-C006870,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(/C=C\c3scnc3C)CS[C@H]12)c1csc(N)n1,train,16,0,1,495131 +neg,NEG-C006871,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(C)CS[C@H]12)c1csc(N)n1,train,5,0,1,295717 +neg,NEG-C006872,CO/N=C/NC(=O)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1C,train,5,0,1,537158 +neg,NEG-C006873,CO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1CN,train,5,0,1,216906 +neg,NEG-C006874,COC(/C=C/CC/C=C/C(=O)O)C(O)C(C)C(O)/C(C)=C/C(C)C(=O)CCCC(CC(N)=O)CC(=O)O,train,5,0,1,396997 +neg,NEG-C006875,COC(/C=C/CC/C=C/C(=O)O)C(O)C(C)C(O)/C(C)=C/C(C)C(=O)CCCC1CC(=O)NC(=O)C1,train,5,0,1,396726 +neg,NEG-C006878,COC(=O)/C(C#N)=C/c1ccc(-c2ccc(S(N)(=O)=O)cc2)o1,train,5,0,1,84210 +neg,NEG-C006879,COC(=O)/C=C/c1cc(O)ccc1O,train,5,0,1,969 +neg,NEG-C006880,COC(=O)/C=C/c1ccc(O)c(O)c1,train,8,0,1,961 +neg,NEG-C006889,COC(=O)C(CC(C)C)NC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1,train,5,0,1,395775 +neg,NEG-C006891,COC(=O)C(CC(C)C)NC(=O)CCCNC(=O)c1ccc(C(C)(C)C)cc1,train,1,0,1,546565 +neg,NEG-C006892,COC(=O)C(CC(C)C)NC(=O)CCCNC(=O)c1ccc(OC)cc1,train,5,0,1,536643 +neg,NEG-C006893,COC(=O)C(CC(C)C)NC(=O)CCNC(=O)c1ccc(C(C)(C)C)cc1,train,5,0,1,326670 +neg,NEG-C006896,COC(=O)C(CC(C)C)NC(=O)CCNC(=O)c1ccc([N+](=O)[O-])cc1,train,8,0,1,190642 +neg,NEG-C006898,COC(=O)C(CC(C)C)NC(=O)c1nc(SCc2ccc(F)cc2)ncc1Cl,train,3,0,1,254804 +neg,NEG-C006899,COC(=O)C(CCSC)NC(=O)C(CC(C)C)NC(=O)c1ccc(Cl)cc1,train,8,0,1,269843 +neg,NEG-C006900,COC(=O)C(CCSC)NC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C)cc1,train,5,0,1,357705 +neg,NEG-C006901,COC(=O)C(CCSC)NC(=O)CCNC(=O)c1cccc(OC)c1,train,5,0,1,193094 +neg,NEG-C006902,COC(=O)C(CCSC)NC(=O)CNC(=O)c1ccc(OC)cc1,train,5,0,1,148763 +neg,NEG-C006903,COC(=O)C(CCSC)NC(=O)c1ccc(-n2cnnn2)cc1,train,8,0,1,69844 +neg,NEG-C006906,COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C1CC(=O)N(c2ccc(F)cc2)C1,train,5,0,1,350782 +neg,NEG-C006907,COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C1CC(=O)N(c2ccccc2F)C1,train,5,0,1,350772 +neg,NEG-C006909,COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)COc1ccc(Cl)cc1Cl,train,5,0,1,277102 +neg,NEG-C006912,COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1ccc(Br)cc1,train,5,0,1,242393 +neg,NEG-C006914,COC(=O)C(Cc1cc(=O)[nH]c2ccccc12)NC(=O)c1ccc(Cl)cc1,train,5,0,1,276182 +neg,NEG-C006916,COC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)c1ccc(C(C)(C)C)cc1,train,8,0,1,395785 +neg,NEG-C006917,COC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)c1ccc(Cl)cc1,train,5,0,1,356602 +neg,NEG-C006919,COC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)C12CC3CC(CC(C3)C1)C2,train,5,0,1,406494 +neg,NEG-C006920,COC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C)cc1,train,8,0,1,392279 +neg,NEG-C006922,COC(=O)C(Cc1ccccc1)NC(=O)CCNC(=O)c1ccc(C(C)(C)C)cc1,train,5,0,1,494217 +neg,NEG-C006923,COC(=O)C(Cc1ccccc1)NC(=O)CCNC(=O)c1cccc(OC)c1,train,5,0,1,317970 +neg,NEG-C006924,COC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)c1ccc(C)cc1,train,5,0,1,483415 +neg,NEG-C006925,COC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)c1ccc(F)cc1,train,5,0,1,479010 +neg,NEG-C006927,COC(=O)C(Cc1ccccc1)NC(=O)c1cc(-c2ccccc2)nc2ccccc12,train,5,0,1,383628 +neg,NEG-C006928,COC(=O)C(Cc1ccccc1)NC(=O)c1cnc(OC2CCOCC2)c(Cl)c1,train,5,0,1,315077 +neg,NEG-C006929,COC(=O)C(NC(=O)c1cccc(NC=O)c1O)C(C)O,train,5,0,1,45766 +neg,NEG-C006931,COC(=O)C(O)(CC(=O)O)C(OC(=O)/C=C/c1ccc(O)cc1)C(=O)O,train,5,0,1,517034 +neg,NEG-C006935,COC(=O)C1(C)CCC(O)C2(C)c3c(O)cc(C(C)C)cc3C(O)C(OC(C)=O)C12,train,8,0,1,360463 +neg,NEG-C006936,COC(=O)C1(C)CCC(OC(C)=O)C2(C)c3c(O)cc(C(C)C)cc3C(=O)C(OC(C)=O)C12,train,2,0,1,381390 +neg,NEG-C006937,COC(=O)C1(C)CCC(OC(C)=O)C2(C)c3c(O)cc(C(C)C)cc3C(O)C(OC(C)=O)C12,train,5,0,1,382079 +neg,NEG-C006938,COC(=O)C1(Cc2ccc(O)c(CC3OC3(C)C)c2)OC(=O)C(O)=C1c1ccc(O)cc1,train,5,0,1,366014 +neg,NEG-C006941,COC(=O)C1(Cc2ccc(O)c(CC=C(C)C)c2)OC(=O)C(OC)=C1c1ccc(O)cc1,train,8,0,1,377940 +neg,NEG-C006943,COC(=O)C1(Cc2ccc3c(c2)C=CC(C)(C)O3)OC(=O)C(OC)=C1c1ccc(O)c(O)c1,train,5,0,1,376440 +neg,NEG-C006946,COC(=O)C12Oc3cc4c(c(O)c3C(O)=C1C(=O)CCC2O)C1C=CC2(C4)C(=O)c3cc(C)cc(O)c3C(O)=C2C1=O,train,5,0,1,408267 +neg,NEG-C006947,COC(=O)C1=C(C#N)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,train,16,0,1,249772 +neg,NEG-C006948,COC(=O)C1=C(C)NC(=O)N(C(C)=O)C1c1ccc(OC)c(OC)c1,train,5,0,1,180607 +neg,NEG-C006951,COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc2nonc12,train,13,0,1,256539 +neg,NEG-C006953,COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)C1c1cccc([N+](=O)[O-])c1,train,13,0,1,414975 +neg,NEG-C006954,COC(=O)C1=C(C)NC(C)=C(C(=O)O[C@@H]2CCCN(Cc3ccccc3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1,train,16,0,1,399047 +neg,NEG-C006956,COC(=O)C1=C(C)NC(C)=C([N+](=O)[O-])[C@@H]1c1ccccc1C(F)(F)F,train,8,0,1,123182 +neg,NEG-C006957,COC(=O)C1=C(C)NC(C)=C([N+](=O)[O-])[C@H]1c1ccccc1C(F)(F)F,train,8,0,1,123174 +neg,NEG-C006960,COC(=O)C1=C(C)NC2=C(C(=O)CC(c3cccs3)C2)C1c1ccc(OC)c(OC)c1OC,train,8,0,1,378655 +neg,NEG-C006962,COC(=O)C1=C(C)Nc2nnnn2C1c1ccc(OC)cc1OC,train,8,0,1,97473 +neg,NEG-C006963,COC(=O)C1=C(C)Nc2nnnn2C1c1cccc(OC)c1,train,8,0,1,509835 +neg,NEG-C006964,COC(=O)C1=C(N)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CC(C)(C)C2)C1c1cccnc1,train,10,0,2,375356 +neg,NEG-C006966,COC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1cccs1,train,4,0,1,86501 +neg,NEG-C006967,COC(=O)C1=C(N)Oc2cc(C)oc(=O)c2C1c1ccccc1F,train,5,0,1,522018 +neg,NEG-C006968,COC(=O)C1=C(O)c2sc(-c3ccco3)cc2S(=O)(=O)N1,train,5,0,1,35598 +neg,NEG-C006969,COC(=O)C1=C(c2ccccc2)c2ccccc2S(=O)(=O)N1,train,6,0,1,461381 +neg,NEG-C006971,COC(=O)C1=CC[C@@]23CC[C@@H]([C@@](C)(/C=C/C=C(\C)C(=O)O)OC2=O)[C@@]3(O)CC1,train,5,0,1,322571 +neg,NEG-C006973,COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(C)C(OC(=O)/C=C/c3ccc(O)cc3)C(O)C12,train,8,0,1,496190 +neg,NEG-C006974,COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(COC(=O)/C=C/c3ccc(O)c(O)c3)C(O)C(O)C12,train,5,0,1,388407 +neg,NEG-C006976,COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C1CC(OC(=O)C(O)CC(=O)O)C2C,train,5,0,1,326131 +neg,NEG-C006977,COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C/C(=O)O)C1CC(=O)OCCc1ccc(O)c(O)c1,train,5,0,1,495284 +neg,NEG-C006980,COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1[C@H](OC(=O)CCc1ccc(O)cc1)C[C@]2(C)O,train,8,0,1,388904 +neg,NEG-C006981,COC(=O)C1=COC(O[C@@H]2O[C@H](COC(=O)/C=C/c3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]2O)C2C(CO)=CCC12,train,8,0,1,387389 +neg,NEG-C006982,COC(=O)C1=COC(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](COC(=O)/C=C\c4ccc(O)cc4)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)C2C(CO)=CCC12,train,6,0,1,411041 +neg,NEG-C006983,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C\CO)[C@@H]1CC(=O)OCCc1ccc(O)cc1,train,8,0,1,381312 +neg,NEG-C006986,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@](C)(O)[C@@H](OC(=O)/C=C/c3ccc(O)cc3)C[C@]12O,train,5,0,1,496316 +neg,NEG-C006987,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]([C@H](C)OC(C)=O)[C@@H]1CC(=O)O,train,5,0,1,481066 +neg,NEG-C006988,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](COC(=O)/C=C/c3cc(OC)c(O)c(OC)c3)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2C(CO)=CC[C@H]12,train,5,0,1,399806 +neg,NEG-C006989,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO[C@@H]3O[C@H](COC(=O)/C=C/c4cc(OC)c(O)c(OC)c4)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2C(CO)=CC[C@H]12,train,8,0,1,414275 +neg,NEG-C006990,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO[C@@H]3O[C@H](COC(=O)/C=C/c4ccc(O)cc4)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2C(CO)=CC[C@H]12,train,8,0,1,411051 +neg,NEG-C006991,COC(=O)C1=NN(C(=O)c2cccc(Cl)c2)C(O)(C(C)(C)C)C1,train,10,0,2,136813 +neg,NEG-C006992,COC(=O)C1=NN(C(C)=O)C2C(=O)N(c3cccc(C)c3)C(=O)C12,train,2,0,1,124496 +neg,NEG-C006993,COC(=O)C1C(=O)c2ccccc2N=C1SCc1ccccc1Cl,train,8,0,1,199905 +neg,NEG-C006994,COC(=O)C1C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3O)C12,train,5,0,1,408754 +neg,NEG-C006997,COC(=O)C1C/C(=N\NS(=O)(=O)c2ccc(C)cc2)CS1,train,5,0,1,45720 +neg,NEG-C006998,COC(=O)C1C/C(=N\NS(=O)(=O)c2ccc(C)cc2)c2sccc2C1,train,5,0,1,171803 +neg,NEG-C007001,COC(=O)C1CCN(C(=O)c2cn(C)c3c(=O)n(Cc4ccccc4)c(=O)[nH]c23)CC1,train,7,0,1,338371 +neg,NEG-C007002,COC(=O)C1CCN(CCCNc2nc3c(cnn3C)c(=O)[nH]2)CC1,train,5,0,1,153065 +neg,NEG-C007003,COC(=O)C1c2c(/C=C/C(=O)OC(Cc3ccc(O)c(O)c3)C(=O)O)ccc(O)c2OC1c1ccc(O)c(O)c1,train,5,0,1,552842 +neg,NEG-C007004,COC(=O)C1c2cn[nH]c2CN1C(=O)CCC1CCCCCC1,train,5,0,1,194386 +neg,NEG-C007005,COC(=O)CC(NS(C)(=O)=O)c1ccc(Br)cc1,train,5,0,1,15445 +neg,NEG-C007006,COC(=O)CC(O)(CC(=O)O)C(=O)O,train,8,0,1,431236 +neg,NEG-C007009,COC(=O)CC1CC2(C(=O)c3c(O)cccc3C2(O)C(=O)OC)C(C)O1,train,8,0,1,219916 +neg,NEG-C007010,COC(=O)CC1Sc2ccc(C(F)(F)F)cc2NC1=O,train,10,0,2,21837 +neg,NEG-C007011,COC(=O)CCCNC(=O)C(CC(C)C)NC(=O)c1ccc(C(C)(C)C)cc1,train,2,0,1,546557 +neg,NEG-C007013,COC(=O)CCCNC(=O)C(CC(C)C)NC(=O)c1ccc(OC)cc1,train,5,0,1,536628 +neg,NEG-C007014,COC(=O)CCCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1,train,5,0,1,495396 +neg,NEG-C007015,COC(=O)CCCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C)cc1,train,5,0,1,545788 +neg,NEG-C007018,COC(=O)CCNC(=O)C(CC(C)C)NC(=O)c1ccc(C(C)(C)C)cc1,train,5,0,1,326680 +neg,NEG-C007019,COC(=O)CCNC(=O)C(CC(C)C)NC(=O)c1ccc(Cl)cc1,train,8,0,1,526128 +neg,NEG-C007021,COC(=O)CCNC(=O)C(CCSC)NC(=O)c1nc(SC)ncc1Cl,train,5,0,1,107802 +neg,NEG-C007022,COC(=O)CCNC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)c1ccc(C)cc1,train,8,0,1,356899 +neg,NEG-C007023,COC(=O)CCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1,train,5,0,1,494232 +neg,NEG-C007024,COC(=O)CCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C)cc1,train,5,0,1,317796 +neg,NEG-C007025,COC(=O)CCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(OC)cc1,train,5,0,1,317960 +neg,NEG-C007026,COC(=O)CC[C@H](NC(=O)NCCc1c[nH]c2ccc(Cl)cc12)C(=O)OC,train,5,0,1,223441 +neg,NEG-C007027,COC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1,train,5,0,1,493007 +neg,NEG-C007028,COC(=O)CNS(=O)(=O)c1cc(Cl)sc1Cl,train,5,0,1,433125 +neg,NEG-C007029,COC(=O)COc1cc(-c2cccc(Cl)c2)nc2ccc(NC(=O)c3ccco3)cc12,train,2,0,1,491488 +neg,NEG-C007030,COC(=O)CSc1nnc(CNC(=O)c2cccc(C)c2)n1C,train,5,0,1,100896 +neg,NEG-C007032,COC(=O)C[C@@H]1C(C(=O)O)=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C1=C\COC(=O)/C=C/c1ccc(O)cc1,train,8,0,1,387498 +neg,NEG-C007033,COC(=O)C[C@@H]1C(C(=O)O)=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C1=C\COC(=O)/C=C/c1ccccc1,train,8,0,1,387415 +neg,NEG-C007034,COC(=O)C[C@@H]1C(C(=O)O)=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C1=C\COC(=O)/C=C\c1ccccc1,train,8,0,1,387423 +neg,NEG-C007038,COC(=O)Cc1c(C(=O)O[C@H]2[C@H](OC(=O)c3cc(O)c(O)c(O)c3)O[C@H](COC(=O)c3cc(O)c(O)c(O)c3)[C@@H](O)[C@@H]2OC(=O)c2cc(O)c(O)c(O)c2)cc(O)c(O)c1O,train,2,0,1,417137 +neg,NEG-C007039,COC(=O)Cc1cc(=O)n(-c2ccc(C(=O)N3C4CCC3CC4)cc2)[nH]1,train,6,0,1,479695 +neg,NEG-C007040,COC(=O)Cn1c(NCc2ccco2)nc2c1c(=O)n(C)c(=O)n2C,train,8,0,1,97510 +neg,NEG-C007042,COC(=O)N1CCC(CNC(=O)c2ccc(Cl)s2)CC1,train,8,0,1,46553 +neg,NEG-C007044,COC(=O)N1CCCc2cc(NC(=O)COCC(=O)O)ccc21,train,8,0,1,99828 +neg,NEG-C007045,COC(=O)N1CCN(CCNC(=O)c2snnc2C)CC1,train,3,0,1,32257 +neg,NEG-C007046,COC(=O)N1CCN(Cc2cccc(NC(=O)Nc3ccc(C)nc3)c2F)CC1,train,5,0,1,292106 +neg,NEG-C007047,COC(=O)N1CCc2ccc(Br)cc2C1C(=O)Nc1c(C)cc(C)cc1C,train,5,0,1,314949 +neg,NEG-C007048,COC(=O)N1CCc2ccc(Br)cc2C1C(=O)Nc1ccc2c(c1)OCO2,train,5,0,1,242403 +neg,NEG-C007051,COC(=O)N1CCc2ccc(NS(=O)(=O)c3ccc(OC(F)(F)F)cc3)cc2C1,train,4,0,1,206191 +neg,NEG-C007052,COC(=O)N1CCc2ccccc2C1C(=O)Nc1ccc(F)c(Cl)c1,train,8,0,1,527738 +neg,NEG-C007054,COC(=O)NNC(=O)c1nc(SCc2ccc(F)cc2)ncc1Br,train,5,0,1,56952 +neg,NEG-C007055,COC(=O)N[C@@H](C)CNc1nccc(-c2cn(C(C)C)nc2-c2cc(Cl)cc(NS(C)(=O)=O)c2F)n1,train,12,0,1,341785 +neg,NEG-C007056,COC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(NS(=O)(=O)O)cc1)c1csc(-c2cccs2)n1,train,4,0,1,495710 +neg,NEG-C007057,COC(=O)N[C@H](C(=O)N1CC2(CC2)C[C@H]1c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(-c4ccc5nc([C@@H]6[C@H]7CC[C@H](C7)N6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)ccc2-3)[nH]1)C(C)C,train,19,0,1,424363 +neg,NEG-C007059,COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C,train,15,0,1,499562 +neg,NEG-C007064,COC(=O)Nc1cc(NC(=O)c2ccc3c(=O)n(-c4ccccc4)c(=O)[nH]c3c2)ccc1F,train,5,0,1,546690 +neg,NEG-C007065,COC(=O)Nc1ccc(NC(=O)C2CCCN(c3cnccn3)C2)cc1,train,5,0,1,222290 +neg,NEG-C007066,COC(=O)Nc1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2cccnc2)cc1,train,8,0,1,348718 +neg,NEG-C007067,COC(=O)Nc1ccc(S(=O)(=O)N2CCCN(C3CCOC3)CC2)cc1,train,5,0,1,526596 +neg,NEG-C007068,COC(=O)Nc1cccc(Oc2cc(=O)n(C)c(=O)n2C)c1,train,5,0,1,64400 +neg,NEG-C007069,COC(=O)Nc1nc(-c2ccccc2)c(C(=O)c2ccccc2)s1,train,8,0,1,200377 +neg,NEG-C007070,COC(=O)Nc1nc2ccc(C(=O)c3ccc(F)cc3)cc2[nH]1,train,9,0,1,460812 +neg,NEG-C007071,COC(=O)Nc1nc2ccc(C(=O)c3ccccc3)cc2[nH]1,train,2,0,1,119387 +neg,NEG-C007072,COC(=O)Nc1nc2ccc(C(=O)c3cccs3)cc2[nH]1,train,4,0,1,56686 +neg,NEG-C007073,COC(=O)Nc1nc2ccc(Sc3ccccc3)cc2[nH]1,train,4,0,1,86047 +neg,NEG-C007074,COC(=O)Nc1nc2ccc([S+]([O-])c3ccccc3)cc2[nH]1,train,5,0,1,512469 +neg,NEG-C007075,COC(=O)Nc1sc(-c2nc(-c3ccccc3)c(NC(=O)OC)s2)nc1-c1ccccc1,train,3,0,1,329518 +neg,NEG-C007076,COC(=O)[C@@H](C)[C@H](c1ccc(I)c(O)c1)C1CC1,train,14,0,2,68611 +neg,NEG-C007077,COC(=O)[C@@H](Cc1c[nH]n(C)c1=O)NC(=O)C1Cc2ccccc2C1,train,8,0,1,221478 +neg,NEG-C007078,COC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)/C=C/c1ccc(O)c(O)c1,train,8,0,1,247965 +neg,NEG-C007079,COC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)/C=C/c1ccc(O)c2c1[C@H](C(=O)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O)[C@@H](c1ccc(O)c(O)c1)O2,train,8,0,1,417096 +neg,NEG-C007082,COC(=O)[C@@H](N)CCCN=C(N)N[N+](=O)[O-],train,5,0,1,432041 +neg,NEG-C007085,COC(=O)[C@@H]1C[C@@H](NC(=O)c2ccccc2)CN1C(=O)OC(C)(C)C,train,4,0,1,231405 +neg,NEG-C007087,COC(=O)[C@@]1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1,train,6,0,1,421929 +neg,NEG-C007088,COC(=O)[C@@]1(O)C[C@@H](O)[C@H](O)[C@H](OC(=O)/C=C/c2ccc(O)c(O)c2)C1,train,8,0,1,181993 +neg,NEG-C007089,COC(=O)[C@@]12C(=O)C(C)C(=O)[C@]1(C)C(C)=C[C@H]1[C@]3(C=O)CC[C@H](OC(C)=O)C(C)(C)[C@H]3CC[C@@]12C,train,4,0,1,400879 +neg,NEG-C007091,COC(=O)[C@H](C)NC(=O)c1ccc2[nH]c(=O)[nH]c2n1,train,8,0,1,13751 +neg,NEG-C007092,COC(=O)[C@H](CC(C)C)NC(=O)N1CCc2c([nH]c3ccccc23)C1,train,5,0,1,267140 +neg,NEG-C007093,COC(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)c1ccc(C)cc1,train,10,0,1,78376 +neg,NEG-C007094,COC(=O)[C@H](CCSC)NC(=O)Cn1cc(C(C)=O)c2ccccc21,train,8,0,1,224864 +neg,NEG-C007096,COC(=O)[C@H](CCSC)NC(=O)c1cc(-c2cccc(OC)c2)nc2ccccc12,train,5,0,1,353552 +neg,NEG-C007097,COC(=O)[C@H](CCSC)NC(=O)c1ccc(CNCc2cnc[nH]2)cc1-c1ccccc1C,train,3,0,1,380003 +neg,NEG-C007099,COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN1Cc2ccccc2C1=O,train,5,0,1,332870 +neg,NEG-C007100,COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CSCc1nc(=O)c2ccccc2[nH]1,train,5,0,1,351353 +neg,NEG-C007101,COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)Cn1cnc2cc(OC)c(OC)cc2c1=O,train,5,0,1,365856 +neg,NEG-C007103,COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1cc(=O)[nH]c2ccccc12,train,5,0,1,330584 +neg,NEG-C007104,COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc(-n2cnnn2)cc1,train,5,0,1,278617 +neg,NEG-C007106,COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O,train,5,0,1,66575 +neg,NEG-C007107,COC(=O)[C@H](Cc1cccc(C(=N)N)c1)[C@@H](C)NC(=O)c1ccc(-c2cc[n+]([O-])cc2)cc1,train,5,0,1,377465 +neg,NEG-C007109,COC(=O)[C@H](Cc1ccccc1)NC(=O)CC[C@H]1NC(=O)c2ccccc2NC1=O,train,5,0,1,490143 +neg,NEG-C007110,COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(=O)O,train,8,0,1,71859 +neg,NEG-C007112,COC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(C(C)C)nc2onc(C)c12,train,8,0,1,315889 +neg,NEG-C007113,COC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(C)nc2onc(C)c12,train,5,0,1,533792 +neg,NEG-C007115,COC(=O)[C@H]1O[C@@H](Oc2cc3oc(-c4ccc(O)cc4)cc(=O)c3c(O)c2O)[C@H](O)[C@@H](O)[C@@H]1O,train,5,0,1,544909 +neg,NEG-C007116,COC(=O)[C@H]1O[C@@H](Oc2cc3oc(-c4ccc(OC)cc4)cc(=O)c3c(O)c2OC)[C@H](O)[C@@H](O)[C@@H]1O,train,5,0,1,365948 +neg,NEG-C007117,COC(=O)[C@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc(=O)c3c(O)c2O)[C@H](O)[C@@H](O)[C@@H]1O,train,5,0,1,332150 +neg,NEG-C007118,COC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(OC)cc(O)cc3O[C@@]2(c2ccc(OC)cc2)[C@@H]1c1ccccc1,train,8,0,1,496788 +neg,NEG-C007119,COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC,train,5,0,1,412769 +neg,NEG-C007120,COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5ccccc5c4CCN3C[C@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC,train,5,0,1,410787 +neg,NEG-C007121,COC(=O)[C@]1(Cc2ccc(O)c(CC=C(C)C)c2)OC(=O)C(O)=C1c1ccc(O)cc1,train,5,0,1,366004 +neg,NEG-C007123,COC(=O)[C@]12C(=O)C(C)=C(O)[C@@]1(C)C(C)=CC1[C@@]34CC[C@@H](OC(C)=O)C(C)(C)C3[C@H](C[C@]12C)OC4=O,train,6,0,1,400367 +neg,NEG-C007126,COC(=O)c1[nH]c(C)c(C(O)=C2C(=O)C(=O)N(Cc3cccnc3)C2c2ccc(C(C)C)cc2)c1C,train,8,0,1,552963 +neg,NEG-C007127,COC(=O)c1[nH]c2cccc(OC)c2c1NC(=O)CCN1CCN(c2cccc(C)c2)C(C)C1,train,8,0,1,388237 +neg,NEG-C007131,COC(=O)c1c(C)[nH]c(C(=O)N2CCC(CC(=O)NCCN3CCOCC3)CC2)c1C,train,6,0,1,346745 +neg,NEG-C007132,COC(=O)c1c(C)[nH]c(C(=O)N2CCC(CC(=O)NCCc3c[nH]c4ccc(C)cc34)CC2)c1C,train,5,0,1,395340 +neg,NEG-C007133,COC(=O)c1c(C)[nH]c(C(=O)N2CCC(CC(=O)NCc3ccc(C)o3)CC2)c1C,train,5,0,1,344435 +neg,NEG-C007135,COC(=O)c1c(C)cc(OC2=C(C)C(=O)C(O)C(C)(OC)C2O)c(C)c1O,train,8,0,1,266399 +neg,NEG-C007138,COC(=O)c1c(NC(=O)Nc2cccc(Cl)c2)sc(C)c1C,train,8,0,1,89318 +neg,NEG-C007140,COC(=O)c1c(NC(=O)c2c(F)cccc2F)sc2c1CCN(C(C)=O)C2,train,5,0,1,203414 +neg,NEG-C007142,COC(=O)c1c(NC(=S)NC(=O)C(C)(C)C)sc2c1CCC2,train,5,0,1,105905 +neg,NEG-C007143,COC(=O)c1c(NC(=S)NC(=O)C2CC2)sc2c1CCCC2,train,5,0,1,99449 +neg,NEG-C007144,COC(=O)c1c(NC(=S)NCc2ccccc2)sc2c1CCC2,train,5,0,1,523791 +neg,NEG-C007147,COC(=O)c1c(NCCN2CCCc3ccccc32)c2cc(F)ccc2[nH]c1=O,train,5,0,1,333739 +neg,NEG-C007148,COC(=O)c1c(NCc2c(C)noc2C)c2cccc(Cl)c2[nH]c1=O,train,8,0,1,522482 +neg,NEG-C007149,COC(=O)c1c(O)c(O)cc2oc3c(c(=O)c12)COC(C)(O)C3,train,5,0,1,88959 +neg,NEG-C007150,COC(=O)c1c(O)cc(C)cc1Oc1c(OC)cc(O)cc1C(=O)O,train,5,0,1,165873 +neg,NEG-C007151,COC(=O)c1c(O)cc2c(c1C)C(=O)c1c(O)cccc1C2=O,train,8,0,1,157112 +neg,NEG-C007154,COC(=O)c1c[nH]c2cc(Br)c(Br)cc12,train,6,0,1,6608 +neg,NEG-C007155,COC(=O)c1c[nH]c2cc(Br)ccc12,train,8,0,1,503343 +neg,NEG-C007160,COC(=O)c1cc(-c2cc3c(cc2C(=O)O)OCO3)n2c1CCCC2,train,5,0,1,208527 +neg,NEG-C007162,COC(=O)c1cc(C)sc1NC(=O)C1CC=CCC1C(=O)O,train,8,0,1,458545 +neg,NEG-C007164,COC(=O)c1cc(Cl)c(O)c(I)c1,train,5,0,1,437277 +neg,NEG-C007165,COC(=O)c1cc(Cl)c(O)c(S(=O)(=O)Nc2cc(-c3ccccc3)c(F)cc2F)c1,train,8,0,1,537026 +neg,NEG-C007166,COC(=O)c1cc(NC(=O)NCC2(C(C)C)CC2)n(C)n1,train,8,0,1,78222 +neg,NEG-C007167,COC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1,train,5,0,1,118196 +neg,NEG-C007170,COC(=O)c1cc(O)c2[nH]c3ccccc3c2c1,train,8,0,1,56847 +neg,NEG-C007171,COC(=O)c1cc(O)cc(O)c1C(=O)c1c(O)c(Cl)c(C)c(Cl)c1OC,train,5,0,1,158596 +neg,NEG-C007174,COC(=O)c1cc(O)cc(OC)c1C(=O)c1c(O)cc(C)cc1O,train,5,0,1,467278 +neg,NEG-C007175,COC(=O)c1cc(O)cc(OC)c1C(=O)c1c(O)cc(C)cc1OC,train,8,0,1,212165 +neg,NEG-C007176,COC(=O)c1cc(O)cc(OC)c1Oc1c(Cl)c(C)cc(O)c1C(=O)O,train,5,0,1,161549 +neg,NEG-C007177,COC(=O)c1cc(O)cc(OC)c1Oc1cc(C)c(Cl)c(O)c1C(=O)O,train,5,0,1,161544 +neg,NEG-C007178,COC(=O)c1cc(O)cc(OC)c1Oc1cc(C)cc(O)c1C(=O)O,train,5,0,1,165868 +neg,NEG-C007181,COC(=O)c1cc(OC)cc(O)c1C(=O)c1c(O)cc(C)cc1O,train,8,0,1,467283 +neg,NEG-C007182,COC(=O)c1cc(OC)cc(O)c1Oc1cc(C)cc(O)c1C(=O)O,train,5,0,1,165878 +neg,NEG-C007183,COC(=O)c1cc(OCC(=O)Nc2ccc(Br)cc2)c2cc(C)ccc2n1,train,3,0,1,481411 +neg,NEG-C007185,COC(=O)c1cc(S(=O)(=O)N2CCCC2C(=O)Nc2ccc3c(c2)OCCO3)cn1C,train,5,0,1,290034 +neg,NEG-C007187,COC(=O)c1cc(S(=O)(=O)N2CCCC2C(=O)Nc2nc3ccc(OC)cc3s2)cn1C,train,5,0,1,287966 +neg,NEG-C007188,COC(=O)c1cc2[nH]c(C(=O)N3Cc4cnn(C)c4C3)cc2s1,train,5,0,1,88447 +neg,NEG-C007189,COC(=O)c1cc2[nH]ncc2cc1I,train,16,0,2,444667 +neg,NEG-C007191,COC(=O)c1cc2cc(CNCCn3ccnc3)sc2[nH]1,train,5,0,1,67034 +neg,NEG-C007192,COC(=O)c1cc2cc(NC(=O)CCC3CCNCC3)ccc2o1,train,5,0,1,224760 +neg,NEG-C007193,COC(=O)c1ccc(C(=O)NC2CCN(c3nccs3)C2)cc1,train,5,0,1,131049 +neg,NEG-C007194,COC(=O)c1ccc(C(=O)NCC#CCOc2ccccc2OC)cc1,train,5,0,1,538146 +neg,NEG-C007195,COC(=O)c1ccc(C(=O)NCC(OC)c2cccc(F)c2)cc1,train,5,0,1,209838 +neg,NEG-C007196,COC(=O)c1ccc(C(=O)NCC(c2ccco2)n2cccn2)cc1,train,1,0,1,207593 +neg,NEG-C007197,COC(=O)c1ccc(C(=O)NCC2(O)CCCc3sccc32)cc1,train,5,0,1,474030 +neg,NEG-C007199,COC(=O)c1ccc(C(=O)NCC2(O)CCc3ccccc3C2)cc1,train,8,0,1,285844 +neg,NEG-C007200,COC(=O)c1ccc(C(=O)NCCC(O)c2ccco2)cc1,train,8,0,1,132898 +neg,NEG-C007201,COC(=O)c1ccc(C(=O)NCCc2csc(-n3nc(C)cc3C)n2)cc1,train,5,0,1,254201 +neg,NEG-C007202,COC(=O)c1ccc(C(=O)NCCn2cc(-c3ccco3)cn2)cc1,train,6,0,1,207596 +neg,NEG-C007204,COC(=O)c1ccc(C(=O)NCc2ccc(-c3ccnn3C)o2)cc1,train,8,0,1,207609 +neg,NEG-C007205,COC(=O)c1ccc(C(=O)NCc2nn(CCN3CCCC3)c(=O)c3ccccc23)cc1,train,8,0,1,367428 +neg,NEG-C007206,COC(=O)c1ccc(C(=O)Nc2ccc(-c3ccc(C(=O)Nc4cccc5cccc(S(=O)(=O)O)c45)cc3)cc2)cc1,train,6,0,1,410096 +neg,NEG-C007207,COC(=O)c1ccc(C(=O)Nc2ccc3scnc3c2)cc1,train,8,0,1,117538 +neg,NEG-C007208,COC(=O)c1ccc(C(=O)Nc2cnn(C3CCOCC3)c2)cc1,train,8,0,1,176376 +neg,NEG-C007209,COC(=O)c1ccc(C(=O)Nc2cnn(CC3CCCCO3)c2)cc1,train,5,0,1,221610 +neg,NEG-C007210,COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2c(-c3ccccc3)c(-c3ccccc3)n[nH]c2=O)c1,train,5,0,1,496597 +neg,NEG-C007213,COC(=O)c1ccc(N2C(=O)CC(N3CCSCC3)C2=O)cc1,train,5,0,1,135192 +neg,NEG-C007214,COC(=O)c1ccc(N2CCN(C(=O)c3cn[nH]c3C3CCCO3)C(C)C2)cc1,train,5,0,1,322111 +neg,NEG-C007216,COC(=O)c1ccc(N=C2SC(C(=O)NCCc3ccccc3)CC(=O)N2C)cc1,train,5,0,1,336408 +neg,NEG-C007217,COC(=O)c1ccc(NC(=O)C23CCC(C)(C(=O)C2)C3(C)C)cc1,train,6,0,1,263426 +neg,NEG-C007219,COC(=O)c1ccc(NC(=O)C2CC=CCC2C(=O)O)cc1,train,8,0,1,132877 +neg,NEG-C007220,COC(=O)c1ccc(NC(=O)C2CN(S(=O)(=O)C3CC3)C2)cc1,train,8,0,1,99795 +neg,NEG-C007222,COC(=O)c1ccc(NC(=O)CCCn2nc(-c3cccc(OC)c3)ccc2=O)cc1,train,8,0,1,352560 +neg,NEG-C007223,COC(=O)c1ccc(NC(=O)CCc2ccc3c(c2)CCO3)cc1,train,4,0,1,250924 +neg,NEG-C007225,COC(=O)c1ccc(NC(=O)Cn2c(=O)n(CCc3ccccc3)c(=O)c3ncccc32)cc1,train,8,0,1,374586 +neg,NEG-C007227,COC(=O)c1ccc(NC(=O)Nc2c3c(nn2C)CSC3)cc1,train,8,0,1,457658 +neg,NEG-C007228,COC(=O)c1ccc(NC(=O)c2ccc3nc(C)sc3c2)cc1,train,8,0,1,159683 +neg,NEG-C007229,COC(=O)c1ccc(NC(=O)c2ccnc(OCC3CCOCC3)c2)cc1,train,6,0,1,483469 +neg,NEG-C007232,COC(=O)c1ccc(Nc2nc(Nc3cccc(OC)c3)nc(N3CCOCC3)n2)cc1,train,3,0,1,338565 +neg,NEG-C007234,COC(=O)c1ccc(O)c(O)c1,train,16,0,1,438597 +neg,NEG-C007235,COC(=O)c1ccc(O)cc1O,train,5,0,1,438677 +neg,NEG-C007236,COC(=O)c1ccc(O)cn1,train,5,0,1,433588 +neg,NEG-C007237,COC(=O)c1ccc(OC(CO)C(O)c2ccc(O)c(OC)c2)c(OC)c1,train,5,0,1,261083 +neg,NEG-C007238,COC(=O)c1ccc(OC)c(S(=O)(=O)NC2CCn3nccc3C2)c1,train,5,0,1,139602 +neg,NEG-C007239,COC(=O)c1ccc(OC)c(S(=O)(=O)NCC2CCN(C(=O)N(C)C)CC2)c1,train,8,0,1,236224 +neg,NEG-C007240,COC(=O)c1ccc(Oc2cn[nH]c2-c2ccc(OCc3ccccc3)cc2O)cc1,train,5,0,1,362375 +neg,NEG-C007241,COC(=O)c1ccc(S(=O)(=O)CC(=O)NC2CC2)cc1,train,5,0,1,44729 +neg,NEG-C007242,COC(=O)c1ccc(S(=O)(=O)NC2CCCNC2C)cc1OC,train,5,0,1,514707 +neg,NEG-C007243,COC(=O)c1ccc(S(=O)(=O)NCc2cnn3c2CCCC3)cc1,train,5,0,1,139380 +neg,NEG-C007244,COC(=O)c1ccc(S(=O)(=O)Nc2cc(C)nn2-c2ccccc2)cc1OC,train,5,0,1,249738 +neg,NEG-C007245,COC(=O)c1ccc(S(=O)(=O)Nc2ccccc2Cc2nc(C3CC3)no2)cc1,train,8,0,1,280452 +neg,NEG-C007246,COC(=O)c1ccc([C@H]2c3[nH]c4ccccc4c3C[C@H](C(=O)OC)N2C(=O)CCl)cc1,train,5,0,1,349613 +neg,NEG-C007247,COC(=O)c1ccc2[nH]c3c(c2c1)CCN(C(=O)Cc1ccccc1)C3,train,8,0,1,308574 +neg,NEG-C007250,COC(=O)c1ccc2c(c1)CCC(NC(=O)C(C)O)C(=O)N2,train,5,0,1,99681 +neg,NEG-C007252,COC(=O)c1ccc2n[nH]c(I)c2c1,train,8,0,1,444691 +neg,NEG-C007256,COC(=O)c1cccc(C#Cc2cccc(NC(=O)N3CCn4nnc(CO)c4C3)c2)c1,train,8,0,1,350224 +neg,NEG-C007257,COC(=O)c1cccc(C(=O)NC(=S)N2CCOCC2)c1,train,5,0,1,66757 +neg,NEG-C007259,COC(=O)c1cccc(C(=O)NC2CCN(C(=O)c3cc(-c4cccs4)[nH]n3)CC2)c1,train,8,0,1,334641 +neg,NEG-C007260,COC(=O)c1cccc(CNC(=O)CSc2nnc(N)s2)c1,train,13,0,1,42386 +neg,NEG-C007262,COC(=O)c1cccc(NC(=O)CCc2cccc3[nH]ccc23)c1,train,8,0,1,246286 +neg,NEG-C007263,COC(=O)c1cccc(NC(=O)CNC2(C(N)=O)CCCCC2)n1,train,8,0,1,149575 +neg,NEG-C007264,COC(=O)c1cccc(NC(=O)CSc2cc(C)nc(C)n2)c1,train,8,0,1,131085 +neg,NEG-C007265,COC(=O)c1cccc(NC(=O)Cc2noc3ccc(C)cc23)c1,train,8,0,1,204348 +neg,NEG-C007266,COC(=O)c1cccc(NC(=O)c2cc(F)c(Cl)nc2Cl)c1,train,8,0,1,80430 +neg,NEG-C007267,COC(=O)c1cccc(NS(=O)(=O)c2ccc(C)cc2)c1,train,6,0,1,91619 +neg,NEG-C007268,COC(=O)c1cccc2n[nH]c(I)c12,train,8,0,1,444683 +neg,NEG-C007270,COC(=O)c1ccccc1NC(=O)C1CCC(C)(C(=O)O)C1(C)C,train,5,0,1,229991 +neg,NEG-C007271,COC(=O)c1ccccc1NC(=O)CNCn1cnc2ccccc21,train,8,0,1,529349 +neg,NEG-C007273,COC(=O)c1ccccc1NC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC,train,5,0,1,486885 +neg,NEG-C007275,COC(=O)c1ccccc1NC(=S)NC(=O)CCc1ccccc1,train,8,0,1,210508 +neg,NEG-C007277,COC(=O)c1ccccc1SCC(=O)Nc1nccs1,train,5,0,1,38646 +neg,NEG-C007279,COC(=O)c1cn(CC(=O)Nc2cccc(C)c2C)c2ccccc12,train,8,0,1,538422 +neg,NEG-C007283,COC(=O)c1cnc2n[nH]c(I)c2c1,train,13,0,2,437348 +neg,NEG-C007284,COC(=O)c1cnc2nc(C)ccc2c1Nc1cc(F)ccc1C,train,4,0,1,472188 +neg,NEG-C007286,COC(=O)c1cnn(CC(=O)NC2(c3ccc(OC(F)(F)F)cc3)CC2)c1,train,8,0,1,522503 +neg,NEG-C007288,COC(=O)c1csc(NC(=O)C2(C)CCN(C(C)=O)C2)c1,train,8,0,1,71747 +neg,NEG-C007290,COC(=O)c1n[nH]c2ccc(C(=O)N3CCCC3)cc12,train,4,0,1,454137 +neg,NEG-C007291,COC(=O)c1nc(C(C)(C)NC(=O)OCc2ccccc2)n(C)c(=O)c1O,train,5,0,1,221772 +neg,NEG-C007292,COC(=O)c1nc(NC(=O)CCCn2cccc2)sc1CC(C)C,train,8,0,1,190400 +neg,NEG-C007293,COC(=O)c1nc(NC(=O)Cn2cnnn2)sc1Cc1ccccc1,train,8,0,1,88660 +neg,NEG-C007295,COC(=O)c1ncc(NC(=O)NCC2CCCC(C)O2)cc1Cl,train,5,0,1,105240 +neg,NEG-C007296,COC(=O)c1nccc(NCCNC(=O)CC2CCCCC2)n1,train,8,0,1,464670 +neg,NEG-C007297,COC(=O)c1ncn(-c2ccc(OC)cc2)c1-c1ccccc1O,train,5,0,1,204394 +neg,NEG-C007298,COC(=O)c1sc(-c2cccs2)cc1NC(=O)/C=C/C(=O)O,train,5,0,1,56929 +neg,NEG-C007300,COC(=O)c1sc(NC(=O)COc2ccccc2F)nc1C,train,8,0,1,59423 +neg,NEG-C007302,COC(=O)c1sc(OCc2ccc3ccccc3n2)cc1NS(=O)(=O)C(F)(F)F,train,6,0,1,157766 +neg,NEG-C007303,COC(=O)c1sc2cccc(F)c2c1S(=O)(=O)Nc1ccc(C)c(Cl)c1,train,8,0,1,465584 +neg,NEG-C007304,COC(=O)c1sc2ccccc2c1S(=O)(=O)Nc1cc(C)c(Cl)cc1OC,train,5,0,1,203362 +neg,NEG-C007305,COC(=O)c1scc(-c2ccccc2)c1S(=O)(=O)Nc1cc(Cl)c(OC)cc1OC,train,8,0,1,277321 +neg,NEG-C007306,COC(=O)c1sccc1NC(=O)C1C2C=CC(O2)C1C(=O)O,train,5,0,1,509537 +neg,NEG-C007307,COC(=O)c1sccc1NC(=O)Nc1ccc(Cl)cc1,train,8,0,1,36536 +neg,NEG-C007309,COC(=O)c1sccc1S(=O)(=O)Nc1ccc(Nc2ccccc2)cc1OC,train,5,0,1,246769 +neg,NEG-C007311,COC(C(=O)Nc1[nH]nc2c1c(-c1ccccc1)nn2C)c1cnn(C)c1,train,8,0,1,215234 +neg,NEG-C007312,COC(C(=O)Nc1cccc(-c2nnnn2C)c1)c1ccccc1,train,8,0,1,168716 +neg,NEG-C007313,COC(C(=O)Nc1nn[nH]n1)c1ccccc1C(F)(F)F,train,8,0,1,10401 +neg,NEG-C007314,COC(C(=O)O)C1CCOC1,train,4,0,1,431773 +neg,NEG-C007316,COC(C)(C(=O)O)C(=O)N1CCN(c2ccc(C(N)=O)cc2)CC1,train,5,0,1,146009 +neg,NEG-C007317,COC(C)(C(=O)O)C(=O)NCc1ccccc1NS(C)(=O)=O,train,5,0,1,508245 +neg,NEG-C007318,COC(C)(C)C(=O)Nc1ccc(OCC(=O)O)c(Cl)c1,train,7,0,1,45000 +neg,NEG-C007320,COC(C)(C)c1nsc(NCc2nc(C)cc(=O)[nH]2)n1,train,5,0,1,30631 +neg,NEG-C007321,COC(C)(CNC(=O)CN1C(=O)CCC1=O)c1cccc(Cl)c1,train,5,0,1,136828 +neg,NEG-C007322,COC(C)(CNc1ncnc2cnccc12)c1cccc(Cl)c1,train,8,0,1,467448 +neg,NEG-C007323,COC(C)(CNc1ncnc2ncccc12)c1ccccc1F,train,5,0,1,467530 +neg,NEG-C007324,COC(C)C(=O)NCc1ccnc(-n2ccnc2)c1,train,5,0,1,45842 +neg,NEG-C007325,COC(C)C(=O)Nc1ccc(Cl)c(C(=O)O)c1,train,5,0,1,447877 +neg,NEG-C007326,COC(C)C(=O)Nc1cccc(NC(=O)CCC2CCNC2)c1,train,5,0,1,194405 +neg,NEG-C007327,COC(C)CCC(=O)N1CCCC(C)(C(=O)O)C1,train,4,0,1,53366 +neg,NEG-C007328,COC(C)CS(=O)(=O)Nc1cc(Cl)cc2cn[nH]c12,train,5,0,1,15458 +neg,NEG-C007332,COC(C)c1nsc(NCc2ccnc(N3CCCC3)c2)n1,train,7,0,1,109205 +neg,NEG-C007333,COC(CC(OC1OC(CO)C(O)C(O)C1O)c1c(O)ccc(C(C)=O)c1O)C(=O)O,train,5,0,1,269740 +neg,NEG-C007334,COC(CC(c1c(O)cc2cc(C)oc(=O)c2c1O)c1c(O)cc2cc(C)oc(=O)c2c1O)C(=O)O,train,8,0,1,374750 +neg,NEG-C007338,COC(CNC(=O)CCc1cccc(Cl)c1)c1ccco1,train,4,0,1,133614 +neg,NEG-C007339,COC(CNC(=O)CN1C(=O)CCC1=O)c1ccc(Cl)s1,train,5,0,1,42914 +neg,NEG-C007340,COC(CNC(=O)CN1C(=O)CCC1=O)c1cccc(F)c1,train,8,0,1,95739 +neg,NEG-C007342,COC(CNC(=O)Nc1ccc2c(c1)OCO2)c1cccc(F)c1,train,8,0,1,166915 +neg,NEG-C007344,COC(CNC(=O)Nc1ccccc1C)c1ccc(Cl)s1,train,5,0,1,95068 +neg,NEG-C007346,COC(CNC(=O)Nc1cccs1)c1cc2ccccc2o1,train,5,0,1,127306 +neg,NEG-C007348,COC(CNC(=O)c1cnc(-c2ccccc2)nc1)c1ccccc1,train,5,0,1,279972 +neg,NEG-C007351,COC(CNS(=O)(=O)Cc1ccc(C(F)(F)F)cc1)c1ccsc1,train,8,0,1,92724 +neg,NEG-C007352,COC(CNS(=O)(=O)c1ccc(Cl)s1)c1ccco1,train,5,0,1,12675 +neg,NEG-C007354,COC(CS(=O)(=O)Nc1ccc(C(=O)O)cc1C)C1CCOCC1,train,6,0,1,152201 +neg,NEG-C007355,COC(CS(=O)(=O)Nc1ccc(Cl)cc1C(=O)O)C1CC1,train,5,0,1,45012 +neg,NEG-C007356,COC(F)(C(=O)Nc1sc(C(=O)N2CCCCC2)c(C)c1C#N)C(F)(F)F,train,8,0,1,517168 +neg,NEG-C007357,COC(O)(CC(C)C)C1Oc2cc(C)[nH]c(=O)c2O1,train,8,0,1,50803 +neg,NEG-C007359,COC1(C(=O)NC2CCC(C(=O)O)CC2)CCCCC1,train,5,0,1,114581 +neg,NEG-C007362,COC1(C(=O)Nc2csc(C(N)=O)c2)CCCCCC1,train,8,0,1,75288 +neg,NEG-C007364,COC1(C(=O)O)CCN(Cc2nc(C(C)(C)C)cs2)CC1,train,5,0,1,113560 +neg,NEG-C007366,COC1(C(=O)O)CCN(S(=O)(=O)c2ccc(C#N)s2)CC1,train,8,0,1,26894 +neg,NEG-C007368,COC1(C(=O)O)CCOC1,train,4,0,1,428567 +neg,NEG-C007369,COC1(C(=O)O)CCS(=O)(=O)C1,train,8,0,1,428615 +neg,NEG-C007370,COC1(C)C(O)C(=O)C(C)=C(Oc2cc(C)cc(O)c2C)C1O,train,5,0,1,526030 +neg,NEG-C007371,COC1(C)CCCN(C(=O)Nc2ccnnc2C)C1,train,8,0,1,51335 +neg,NEG-C007377,COC1(CNC(=O)CCC(F)(F)F)CCN(S(C)(=O)=O)CC1,train,5,0,1,32932 +neg,NEG-C007378,COC1(CNC(=O)CCc2c(C)noc2C)CCSCC1,train,5,0,1,113572 +neg,NEG-C007379,COC1(CNC(=O)CCc2ccc(C(F)(F)F)cc2)CCN(S(C)(=O)=O)CC1,train,5,0,1,232762 +neg,NEG-C007380,COC1(CNC(=O)N2CCS(=O)(=O)CC2C)CCC1,train,5,0,1,33418 +neg,NEG-C007382,COC1(CNC(=O)c2cc(C)oc2C)CCN(S(C)(=O)=O)CC1,train,2,0,1,113673 +neg,NEG-C007384,COC1(CNC(=O)c2ccoc2)CCN(S(C)(=O)=O)CC1,train,5,0,1,51263 +neg,NEG-C007385,COC1(CNS(=O)(=O)C2CC2)CCN(S(C)(=O)=O)CC1,train,8,0,1,19345 +neg,NEG-C007387,COC1(CS(=O)(=O)N[C@@H]2CC(Cn3cccn3)C[C@H]2O)CCCCC1,train,8,0,1,197479 +neg,NEG-C007388,COC1(c2ccc(C(=O)O)cn2)CCOCC1,train,7,0,1,450264 +neg,NEG-C007389,COC1(c2cccc(OP(=O)(O)O)c2)OOC12C1CC3CC(C1)CC2C3,train,5,0,1,230043 +neg,NEG-C007390,COC1=C(C)C(=O)c2c(cc(O)c3c2OC(C)C3(C)CCC=C(C)C)C1=O,train,5,0,1,341654 +neg,NEG-C007391,COC1=C(Cl)[C@](C)(O)c2c(oc(=O)c3c(O)cc(OC)cc23)C1=O,train,5,0,1,461220 +neg,NEG-C007393,COC1=CC(=O)CC(C)C12Oc1cc(OC)cc(O)c1C2=O,train,8,0,1,129102 +neg,NEG-C007394,COC1=Cc2c(nc3n(c2=O)C(C)C(=O)NC3(O)C(C)C)OC=C1,train,8,0,1,139512 +neg,NEG-C007395,COC1C(O)C(C)OC(OC2C(Oc3cccc4c(O)cc5c(oc(=O)c6c(C)ccc(C(=O)O)c65)c34)OC(C)C(O)C2O)C1O,train,5,0,1,410541 +neg,NEG-C007396,COC1C2CC3CN(C(=O)Nc4c(-c5cnn(C)c5)nc5ccccn45)C1C3C2,train,5,0,1,318791 +neg,NEG-C007399,COC1CC(OC(O)C(O)C(O)C(O)C(O)CO)c2c(cc3cc(C)oc(=O)c3c2O)OC1=O,train,5,0,1,322424 +neg,NEG-C007400,COC1CC/C=C(\C)C(=O)Nc2cc(O)cc(c2)CC(C)CC(OC)C(O)C(C)/C=C(\C)C1OC(N)=O,train,8,0,1,401113 +neg,NEG-C007401,COC1CCC(C(=O)O)(n2cc(-c3ccccc3)cn2)CC1,train,8,0,1,179766 +neg,NEG-C007402,COC1CCC(N(C(=O)C2CCC(C)CC2)c2cc(C3=CCCCC3)sc2C(=O)O)CC1,train,5,0,1,389556 +neg,NEG-C007403,COC1CCCC(C)OC(=O)Cc2cc(O)cc(O)c2C(=O)C1,train,5,0,1,526025 +neg,NEG-C007405,COC1CCCC1CNC(=O)C1CCN(c2ccc(C#N)cc2F)CC1,train,2,0,1,296239 +neg,NEG-C007406,COC1CCCCC1C(=O)NCc1ccc(C(=O)Nc2ccncc2)cc1,train,7,0,1,542758 +neg,NEG-C007407,COC1CCN(C(=O)c2cc(C(F)(F)F)c[nH]c2=O)CC1,train,5,0,1,451636 +neg,NEG-C007408,COC1CCN(C(=O)c2ccc(C(=O)O)cc2Cl)CC1,train,8,0,1,65587 +neg,NEG-C007409,COC1CCN(S(=O)(=O)c2ccc(C(=O)O)cc2F)CC1,train,8,0,1,45319 +neg,NEG-C007411,COCC(=O)N1CCN(C(=O)Cn2nnnc2-c2ccccc2)CC1,train,5,0,1,144384 +neg,NEG-C007412,COCC(=O)N1CCN(C(=O)NCc2ccc(-n3ccnc3)c(F)c2)CC1,train,5,0,1,224168 +neg,NEG-C007413,COCC(=O)N1CCN(C(=O)c2c[nH]cc2Cc2ccccc2)CC1,train,8,0,1,261948 +neg,NEG-C007414,COCC(=O)N1CCN(C(=O)c2ccn[nH]2)CC1,train,5,0,1,17563 +neg,NEG-C007415,COCC(=O)N1CCc2c(NS(=O)(=O)c3cc(F)ccc3Cl)cccc21,train,8,0,1,163259 +neg,NEG-C007417,COCC(=O)NC/C=C/c1ccc2ncnc(Nc3ccc(Oc4ccc(C)nc4)c(C)c3)c2c1,train,5,0,1,392062 +neg,NEG-C007419,COCC(=O)N[C@H]1C[C@@H](CO)N(Cc2cn[nH]c2-c2ccccc2)C1,train,5,0,1,231720 +neg,NEG-C007420,COCC(=O)Nc1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)N(C)CC(O)CO)c1I,train,16,0,1,230506 +neg,NEG-C007424,COCC(C)(C)NC(=O)c1ccc(C(=O)O)cc1,train,4,0,1,47757 +neg,NEG-C007428,COCC(C)(CC(=O)O)NC(=O)c1cccc2c1ccn2C,train,8,0,1,142779 +neg,NEG-C007429,COCC(C)NC(=O)C1CCCN(C(=O)Nc2cccc(C)c2)C1,train,7,0,1,235989 +neg,NEG-C007431,COCC(C)Oc1ccc(Cl)cc1S(=O)(=O)NC(=O)C1CCCOC1,train,5,0,1,147859 +neg,NEG-C007432,COCC(C)Oc1ccc(Cl)cc1S(=O)(=O)NC(=O)c1ccnc(C)c1,train,7,0,1,174088 +neg,NEG-C007435,COCC(NS(=O)(=O)c1ccc(C)cc1C)C(=O)O,train,8,0,1,31039 +neg,NEG-C007436,COCC(NS(=O)(=O)c1cnc(C(C)C)[nH]1)C(=O)O,train,8,0,1,5580 +neg,NEG-C007437,COCC(O)CN(CCO)CC(O)Cn1ccc2ccccc21,train,4,0,1,195636 +neg,NEG-C007439,COCC1(C(=O)Nc2c(C)c(C(F)(F)F)nn2C)CCC1,train,8,0,1,48551 +neg,NEG-C007440,COCC1(C(=O)O)CCN(C(=O)Nc2ccc(C(F)(F)F)nc2)C1,train,8,0,1,65810 +neg,NEG-C007442,COCC1(C(=O)O)CCN(C(=O)c2ccc3c(c2)CCCC3)C1,train,8,0,1,229815 +neg,NEG-C007443,COCC1(C(=O)O)CCN(S(=O)(=O)c2ccoc2)CC1,train,8,0,1,31078 +neg,NEG-C007444,COCC1(C(=O)O)CCN(c2nccn3nc(C(F)(F)F)cc23)C1,train,5,0,1,63606 +neg,NEG-C007446,COCC1(C)CCN(C(=O)Nc2cnn(-c3ncccn3)c2)CC1,train,4,0,1,149717 +neg,NEG-C007449,COCC1(O)CCN(C(=O)Nc2ccnc(Oc3ccccc3Cl)c2)CC1,train,8,0,1,534684 +neg,NEG-C007450,COCC1=C(C(=O)OC(C)OC(=O)OC(C)C)N2C(=O)[C@@H](NC(=O)/C(=N\OC)c3csc(N)n3)[C@H]2SC1,train,5,0,1,323501 +neg,NEG-C007452,COCC1OC(=O)c2coc3c2C1(C)C1=C(C3=O)C2CCC(=O)C2(C)CC1O,train,5,0,1,542284 +neg,NEG-C007453,COCC1OC(OC(CCCCCC(C)=O)CCCCCC(=O)O)C(O)C(O)C1O,train,5,0,1,327719 +neg,NEG-C007454,COCC1OC(OC2OC(=O)C(C(O)c3ccccc3)=C2c2ccccc2)C(NC(C)=O)C(O)C1O,train,5,0,1,387047 +neg,NEG-C007456,COCCC(=O)N1CCC(NC(=O)c2cnc(C(=O)O)cn2)CC1,train,8,0,1,106884 +neg,NEG-C007458,COCCC(C)(O)CNC(=O)C1(c2ccccc2)CCOCC1,train,4,0,1,236536 +neg,NEG-C007461,COCCC1(CNC(=O)Nc2cccc(-n3ccnn3)c2)CC1,train,8,0,1,146388 +neg,NEG-C007462,COCCC1(NC(=O)NCc2nc(-c3ccccn3)n[nH]2)CCCC1,train,8,0,1,193580 +neg,NEG-C007463,COCCC1CCN(C(=O)c2cc(-c3ccccc3)n[nH]2)CC1,train,4,0,1,227532 +neg,NEG-C007464,COCCCN(C)C(=O)Nc1ccc(S(=O)(=O)N(C)C)c(C)c1,train,8,0,1,114412 +neg,NEG-C007465,COCCCN1C(=O)C(CC(=O)Nc2ccc(Cl)cc2)S/C1=N\S(=O)(=O)c1ccccc1,train,8,0,1,312406 +neg,NEG-C007466,COCCCN1C(=O)C(O)=C(C(=O)C2CC2)C1c1ccc(OC)c(OC)c1,train,8,0,1,296116 +neg,NEG-C007468,COCCCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C)cc1,train,5,0,1,321700 +neg,NEG-C007469,COCCCNC(=O)C(Cc1ccccc1)NC(=O)c1nc(SC)ncc1Cl,train,5,0,1,261351 +neg,NEG-C007470,COCCCNC(=O)CCn1c(=O)c2ccccc2n(CC(=O)Nc2ccc(C)cc2C)c1=O,train,8,0,1,380065 +neg,NEG-C007471,COCCCNC(=O)CSc1nnc(-c2c[nH]c3ccccc23)n1CC1CCCO1,train,8,0,1,323414 +neg,NEG-C007472,COCCCNC(=O)Cn1cc(S(=O)(=O)c2ccc(F)cc2)c2ccccc21,train,8,0,1,284476 +neg,NEG-C007474,COCCCNS(=O)(=O)c1cc2c3c(c1)C(C)C(=O)N3CCC2,train,5,0,1,463967 +neg,NEG-C007475,COCCCNc1nc2c(-c3ccccc3)nnn2c2ccccc12,train,6,0,1,250053 +neg,NEG-C007476,COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC,train,12,0,1,407936 +neg,NEG-C007477,COCCCOc1ccnc(C[S+]([O-])c2nc3ccccc3[nH]2)c1C,train,5,0,1,221457 +neg,NEG-C007483,COCCN(Cc1ccccc1)S(=O)(=O)N1CCC(C(=O)O)CC1,train,8,0,1,152635 +neg,NEG-C007485,COCCN1C(=O)CCc2cc(NC(=O)CC(C)(C)C)ccc21,train,5,0,1,477140 +neg,NEG-C007487,COCCN1C(=O)c2ccccc2C(C(=O)NCCc2c[nH]c3ccccc23)C12CCCC2,train,5,0,1,496973 +neg,NEG-C007489,COCCN1CC(C(=O)Nc2nc3ccc(S(=O)(=O)N4CCCC4)cc3s2)CC1=O,train,8,0,1,265807 +neg,NEG-C007490,COCCN1CC2=C(C1=O)C(c1ccccc1F)NC(=O)N2,train,5,0,1,92905 +neg,NEG-C007491,COCCN1CCC(CNC(=O)Nc2ccc(F)c(Cl)c2)C1,train,3,0,1,107654 +neg,NEG-C007492,COCCN1CCC(NCc2ccc3nc[nH]c3c2)CC1,train,4,0,1,464601 +neg,NEG-C007494,COCCN1CCN(C(=O)Nc2ccc(N3CCN(S(C)(=O)=O)CC3)nc2)CC1=O,train,5,0,1,477339 +neg,NEG-C007496,COCCN1CCN(c2nccc3c(=O)[nH]cnc23)CC1,train,4,0,1,510775 +neg,NEG-C007499,COCCNC(=O)C(Cc1ccccc1)NC(=O)c1nc(SC)ncc1Cl,train,8,0,1,220231 +neg,NEG-C007500,COCCNC(=O)CCc1csc2nc(-c3ccccc3)cn12,train,5,0,1,524021 +neg,NEG-C007501,COCCNC(=O)CSc1nc(-c2ccc(C)cc2)[nH]c1-c1ccccc1,train,5,0,1,315627 +neg,NEG-C007502,COCCNC(=O)CSc1nc2c([nH]c3ccccc32)c(=O)n1-c1cccc(C)c1C,train,5,0,1,353774 +neg,NEG-C007504,COCCNC(=O)Cc1ccc(NC(=O)c2ccsc2)cc1,train,8,0,1,134965 +neg,NEG-C007507,COCCNC(=O)Nc1c(C(=O)OC)sc2nc(-c3ccccc3)nc(C)c12,train,5,0,1,254240 +neg,NEG-C007509,COCCNC(=O)c1c(NC(=O)c2cc(-c3ccccc3O)n[nH]2)sc2c1CCCC2,train,8,0,1,338277 +neg,NEG-C007511,COCCNC(=O)c1cccc(NC(=O)C2CCCCC2)c1,train,7,0,1,192540 +neg,NEG-C007512,COCCNC(=O)c1cccc(NC(=O)Cc2ccccc2)c1,train,8,0,1,217429 +neg,NEG-C007513,COCCNC(=O)c1nnn2c1c(=O)[nH]c1cc(C)ccc12,train,16,0,2,509798 +neg,NEG-C007514,COCCNCc1ccc(-c2cc3nccc(Oc4ccc(NC(=O)C5(C(=O)Nc6ccc(F)cc6)CC5)cc4F)c3s2)nc1,train,8,0,1,412284 +neg,NEG-C007515,COCCNCc1ccc(-c2cc3nccc(Oc4ccc(NC(=S)NC(=O)Cc5ccc(F)cc5)cc4F)c3s2)nc1,train,8,0,1,408345 +neg,NEG-C007516,COCCNS(=O)(=O)c1ccc(-c2c(C)noc2C)cc1,train,8,0,1,71812 +neg,NEG-C007517,COCCNS(=O)(=O)c1cccc2cnccc12,train,5,0,1,26712 +neg,NEG-C007519,COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,train,16,0,1,321846 +neg,NEG-C007520,COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC/C=C/c2ccccc2)C1c1cccc([N+](=O)[O-])c1,train,13,0,1,392389 +neg,NEG-C007521,COCCOC(=O)C1=C(N)Oc2c(c(=O)sc3ccccc23)C1c1cccnc1,train,5,0,1,485826 +neg,NEG-C007522,COCCOC(=O)N1CCN(S(=O)(=O)c2cc(F)c(Oc3ccc(Cl)cc3)c(F)c2)C(C(=O)NO)C1,train,8,0,1,312176 +neg,NEG-C007523,COCCOC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3c(C)cc(C)cc3C)cc12,train,5,0,1,545610 +neg,NEG-C007524,COCCOC(=O)c1c(N)n(CCc2ccc(OC)c(OC)c2)c2nc3ccccc3nc12,train,8,0,1,367468 +neg,NEG-C007525,COCCOC1CCC(Nc2cc(=O)n(C)c3ccc(-c4cncs4)cc23)CC1,train,4,0,1,342119 +neg,NEG-C007526,COCCOCCOc1ccc(C2=N[C@@](C)(C(=O)O)CS2)c(O)c1,train,4,0,1,147639 +neg,NEG-C007527,COCCOCCc1c(C)c2cc(OC)c(O)c(C=O)c2oc1=O,train,5,0,1,181906 +neg,NEG-C007529,COCCOc1cc(C(=O)NCc2c[nH]c3ccccc23)ccn1,train,5,0,1,213667 +neg,NEG-C007530,COCCOc1cc(C(=O)NCc2nnnn2-c2ccc(C)cc2)ccn1,train,8,0,1,219740 +neg,NEG-C007531,COCCOc1cc(C(=O)Nc2ccc3c(c2)OCO3)ccn1,train,8,0,1,127716 +neg,NEG-C007532,COCCOc1cc(C(=O)Nc2ccccc2C(C)C)ccn1,train,5,0,1,224465 +neg,NEG-C007534,COCCOc1cc(F)c2c(Nc3ccc(NC(=O)Cn4cc(C(C)C)nn4)cc3)ncnc2c1,train,13,0,1,367052 +neg,NEG-C007536,COCCOc1ccc(C2NC(=O)NC(C)=C2C(=O)Nc2ccccc2C(F)(F)F)cc1,train,8,0,1,333620 +neg,NEG-C007537,COCCOc1ccc(Cl)cc1S(=O)(=O)NC(=O)C1=COCC1,train,8,0,1,65634 +neg,NEG-C007538,COCCOc1ccc(Cl)cc1S(=O)(=O)NC(=O)Cn1cncn1,train,8,0,1,42988 +neg,NEG-C007541,COCCOc1cnc(Sc2cc(C)c(-c3csc(NC(=O)c4ccncc4)n3)c(C)c2)cn1,train,6,0,1,364911 +neg,NEG-C007542,COCCOc1nc(-c2ccc(Cl)c(Cl)c2)n(-c2ccc(NC(=O)CCl)cc2)n1,train,3,0,1,242614 +neg,NEG-C007544,COCCS(=O)(=O)NC(=O)C(C)n1ccc(C(F)(F)F)n1,train,8,0,1,447045 +neg,NEG-C007545,COCCS(=O)(=O)NCc1nc2c(F)c(F)ccc2[nH]1,train,8,0,1,14210 +neg,NEG-C007546,COCCS(=O)(=O)Nc1ccc2[nH]ncc2c1Cl,train,5,0,1,2326 +neg,NEG-C007547,COCCc1nsc(NC[C@@H]2CC(=O)N(C(C)(C)C)[C@H]2c2cnn(C)c2)n1,train,8,0,1,237144 +neg,NEG-C007548,COCCc1nsc(N[C@@H](C)CNC(=O)c2ccsn2)n1,train,8,0,1,450566 +neg,NEG-C007549,COCCn1c(C(=O)NC(c2ccccc2)c2nc3ccccc3[nH]2)cc2ccccc21,train,8,0,1,384214 +neg,NEG-C007550,COCCn1c(C(=O)NCCc2c[nH]c3ccc(OC)cc23)cc2ccccc21,train,5,0,1,354857 +neg,NEG-C007551,COCCn1c(C(=O)NCCc2c[nH]c3ccccc23)cc2ccccc21,train,5,0,1,335949 +neg,NEG-C007553,COCCn1c(NC(=O)c2ccccc2Cl)c(C#N)c2nc3ccccc3nc21,train,8,0,1,303301 +neg,NEG-C007556,COCCn1c(SCc2ccccc2F)nnc1-c1c[nH]c2ccccc12,train,8,0,1,279865 +neg,NEG-C007557,COCCn1cc(C(=O)NC(C)c2cccc(C(F)(F)F)c2)ccc1=O,train,8,0,1,473503 +neg,NEG-C007558,COCCn1cc(C(=O)NC(Cc2ccccc2)c2nc3ccccc3[nH]2)c2ccccc21,train,7,0,1,496724 +neg,NEG-C007559,COCCn1cc(C(=O)NCCc2c[nH]c3ccc(F)cc23)c2ccccc21,train,5,0,1,545182 +neg,NEG-C007560,COCCn1cc(C(=O)NCCc2c[nH]c3ccccc23)c2ccccc21,train,5,0,1,335954 +neg,NEG-C007561,COCCn1cc(CC(=O)NC(c2ccccc2)c2nc3ccccc3[nH]2)c2ccccc21,train,6,0,1,496749 +neg,NEG-C007562,COCCn1cc(CC(=O)NCCc2c[nH]c3ccc(F)cc23)c2ccccc21,train,5,0,1,353303 +neg,NEG-C007563,COCCn1cc(CC(=O)Nc2n[nH]c(Cc3ccc(OC)cc3)n2)c2ccccc21,train,8,0,1,355177 +neg,NEG-C007565,COCCn1cc(S(=O)(=O)N(C)CC(=O)O)cn1,train,5,0,1,442735 +neg,NEG-C007566,COCCn1cc(S(=O)(=O)Nc2c(F)ccc(C)c2C(=O)O)cn1,train,8,0,1,66125 +neg,NEG-C007567,COCCn1cc([C@@H]2OCC[C@H]2NC(=O)c2ccc(Cl)cc2)cn1,train,8,0,1,178550 +neg,NEG-C007568,COCCn1ccc(NC(=O)c2ccc3c(c2)[nH]c(=O)n3C)n1,train,5,0,1,97409 +neg,NEG-C007569,COCCn1cnc2c(N3CC4CN(C(=O)c5cc(C(C)(C)C)[nH]n5)CC4C3)ncnc21,train,4,0,1,491162 +neg,NEG-C007570,COCCn1nc(C)c(CN(C)C(=O)c2n[nH]c3c2C[C@H](C)O[C@@H]3C)c1C,train,5,0,1,272108 +neg,NEG-C007571,COCCn1nc(C)c(NC(=O)N2CCNC(=O)C2C)c1C,train,8,0,1,78821 +neg,NEG-C007572,COCCn1nc(C)c(NS(=O)(=O)c2ccc(C(=O)O)c(F)c2)c1C,train,8,0,1,98885 +neg,NEG-C007575,COCOc1ccc(NC(=O)c2cccc(Nc3cnccn3)c2)cc1,train,16,0,1,247157 +neg,NEG-C007576,COC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O,train,4,0,1,251049 +neg,NEG-C007577,COC[C@H](NC(=O)c1cnc(C)s1)C(=O)N[C@@H](COC)C(=O)N[C@@H](Cc1ccccc1)C(=O)[C@@]1(C)CO1,train,8,0,1,381193 +neg,NEG-C007581,COCc1c(C(=O)O)sc2cccc(F)c12,train,5,0,1,20761 +neg,NEG-C007582,COCc1c(C(=O)O)sc2ccccc12,train,5,0,1,10983 +neg,NEG-C007583,COCc1c(C(C)C)nc(C(C)C)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c1-c1ccc(F)cc1,train,12,0,1,388691 +neg,NEG-C007584,COCc1c(O)c(C(=O)O)c(C)c2c1OC(=O)c1c(C)cc(O)c(CO)c1O2,train,5,0,1,247991 +neg,NEG-C007585,COCc1c(O)c(C(=O)O)c(C)c2c1OC(=O)c1c(C)cc(O)c(O)c1O2,train,5,0,1,205480 +neg,NEG-C007588,COCc1cc(=O)n(CC(=O)Nc2ccc(Cl)cc2)c(N)n1,train,8,0,1,63200 +neg,NEG-C007592,COCc1cc(Cl)ccc1NC(=O)C1(C(F)(F)F)CCOCC1,train,5,0,1,95008 +neg,NEG-C007593,COCc1cc(NC(=O)NC2CCOC(C)(C)C2)ncn1,train,5,0,1,78212 +neg,NEG-C007594,COCc1ccc(C(=O)N[C@@H]2CC(Cn3ccnc3)C[C@H]2O)o1,train,8,0,1,463654 +neg,NEG-C007595,COCc1ccc(C(=O)Nc2cc(C)nc3c(F)cc(F)cc23)o1,train,8,0,1,159077 +neg,NEG-C007598,COCc1cccc(S(=O)(=O)N2CCC(O)(C(C)(C)C(=O)O)CC2)c1,train,8,0,1,195333 +neg,NEG-C007599,COCc1ccccc1S(=O)(=O)N1CCC(C2(C)NC(=O)NC2=O)CC1,train,7,0,1,190596 +neg,NEG-C007602,COCc1cn(C2CCN(C(=O)Nc3c(F)cccc3F)C2)nn1,train,5,0,1,95546 +neg,NEG-C007603,COCc1cnc(C2=NC(C)(C(C)C)C(=O)N2)c(C(=O)O)c1,train,5,0,1,103271 +neg,NEG-C007604,COCc1cncc(C(=O)N2CCCC(C(=O)O)C2)c1,train,5,0,1,71676 +neg,NEG-C007605,COCc1csc(C(=O)N2CCC(C(=O)O)CC2)c1,train,5,0,1,47964 +neg,NEG-C007606,COCc1nc(C)cc(N2CC(c3n[nH]c(C)n3)C2)n1,train,5,0,1,49539 +neg,NEG-C007607,COCc1nc(NC(=O)C(CCSC)n2cccc2)n[nH]1,train,8,0,1,50576 +neg,NEG-C007610,COCc1nc(NC(=O)CC2(n3cccc3)CCCCC2)n[nH]1,train,5,0,1,151531 +neg,NEG-C007611,COCc1nc2n(n1)CC(NC(=O)Nc1cnn(C)c1)CC2,train,5,0,1,452646 +neg,NEG-C007612,COCc1nc2n(n1)CC(Nc1nc3ccccc3o1)CC2,train,8,0,1,97298 +neg,NEG-C007613,COCc1ncc(C(=O)NCC2(O)CCC(F)(F)CC2)s1,train,8,0,1,48461 +neg,NEG-C007615,COCc1nnc(NC(=O)C(CC(C)C)n2cccc2)s1,train,8,0,1,75768 +neg,NEG-C007616,COCc1nnc(NC(=O)CSc2ccc(C)cc2)s1,train,8,0,1,451681 +neg,NEG-C007617,COCc1nnc(NC(=O)Cn2cc(OC)c(=O)cc2C)s1,train,5,0,1,46144 +neg,NEG-C007618,COCc1nnc(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)s1,train,8,0,1,83118 +neg,NEG-C007620,COCc1nnc(NS(=O)(=O)c2c(C)cc(C)cc2C)s1,train,8,0,1,47147 +neg,NEG-C007623,CONC(=O)Nc1ccc(-c2sc3c(c2CN(C)C)c(=O)n(-c2ccc(OC)nn2)c(=O)n3Cc2c(F)cccc2F)cc1,train,10,0,1,497708 +neg,NEG-C007624,CO[C@@H](C(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2C1)c1ccccc1,train,8,0,1,387326 +neg,NEG-C007625,CO[C@@H](C[C@@H]1CC[C@@H](C)[C@](O)(C(=O)C(=O)N2CCCC[C@H]2C(=O)O)O1)/C(C)=C/C=C/C=C/[C@@H](C)C[C@@H](C)C(=O)[C@H](OC)[C@H](O)/C(C)=C/[C@@H](C)C(=O)/C=C/[C@H](C)C[C@@H]1CC[C@@H](O)[C@H](OC)C1,train,5,0,1,425220 +neg,NEG-C007626,CO[C@@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)c2ccsc12)C(=O)O,train,5,0,1,493608 +neg,NEG-C007629,CO[C@@H]1C[C@@H](C(=O)O)N(S(C)(=O)=O)C1,train,8,0,1,431898 +neg,NEG-C007630,CO[C@@H]1[C@@H](C)O[C@@H](Oc2cc3cc4c(c(O)c3c(O)c2C)C(=O)[C@@H](O[C@H]2C[C@@H](OC3C[C@@H](O[C@H]5C[C@](C)(O)[C@H](O)[C@@H](C)O5)[C@@H](O)[C@@H](C)O3)[C@H](O)[C@@H](C)O2)[C@H]([C@H](OC)C(=O)[C@@H](O)[C@@H](C)O)C4)C[C@H]1O[C@H]1C[C@@H](O)[C@H](O)[C@@H](C)O1,train,4,0,1,425634 +neg,NEG-C007631,CO[C@@H]1[C@@H](C)O[C@@H](Oc2cc3cc4c(c(O)c3c(O)c2C)C(=O)[C@@H](O[C@H]2C[C@@H](OC3C[C@@H](O[C@H]5C[C@](C)(O)[C@H](OC(=O)C(C)C)[C@@H](C)O5)[C@@H](O)[C@@H](C)O3)[C@H](O)[C@@H](C)O2)[C@H]([C@H](OC)C(=O)[C@@H](O)[C@@H](C)O)C4)C[C@H]1O[C@H]1C[C@@H](O)[C@H](OC(C)=O)[C@@H](C)O1,train,6,0,1,426715 +neg,NEG-C007632,CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C,train,8,0,1,409088 +neg,NEG-C007633,CO[C@@H]1[C@@H](OC)[C@H](C)[C@@](O)(CC(=O)O)O[C@H]1[C@H](C)[C@H]1O[C@@]2(CC[C@@](C)([C@H]3CC[C@@](C)([C@@H]4O[C@@H]([C@H]5O[C@](C)(O)[C@H](C)C[C@@H]5C)C[C@@H]4OC4C[C@H](OC)[C@@H](OC)[C@H](C)O4)O3)O2)C[C@H](O)[C@H]1C,train,5,0,1,423464 +neg,NEG-C007634,CO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O,train,5,0,1,4601 +neg,NEG-C007635,CO[C@@H]1[C@H](OC(=O)/C=C/C=C/C=C/C=C/C(=O)O)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C,train,11,0,1,496452 +neg,NEG-C007636,CO[C@@H]1[C@H](OC(=O)NC(=O)CCl)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C,train,5,0,1,481009 +neg,NEG-C007638,CO[C@@]1(NC(=O)C2SC(=C(C(N)=O)C(=O)O)S2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21,train,13,0,1,169338 +neg,NEG-C007639,CO[C@@]1(NC(=O)CSC(F)F)C(=O)N2C(C(=O)O)=C(CSc3nnnn3CCO)CO[C@@H]21,train,8,0,1,98613 +neg,NEG-C007641,CO[C@@]1(NC(=O)Cc2cccs2)C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@@H]21,train,5,0,1,131521 +neg,NEG-C007643,CO[C@H](c1c(NC(=O)Nc2cnc(-n3nccn3)c(Cl)c2)cnc2cc(Cl)nn12)[C@@H](C)OC,train,7,0,1,248065 +neg,NEG-C007644,CO[C@H]1/C=C/C=C/C=C/C[C@H](OC(=O)[C@@H](C)NC(=O)C2CCCCC2)[C@H](C)[C@@H](O)/C(C)=C\CCc2cc(O)cc(c2)NC(=O)C1,train,5,0,1,416205 +neg,NEG-C007645,CO[C@H]1/C=C/C=C/C=C/C[C@H](OC(=O)[C@@H](C)NC(=O)C2CCCCC2)[C@H](C)[C@@H](O)C(C)=CCCC2=C(O)C(=O)C=C(NC(=O)C1)C2=O,train,5,0,1,416124 +neg,NEG-C007646,CO[C@H]1/C=C/CC/C=C/C(=O)O[C@H]([C@H](C)C(=O)CCCC2CC(=O)NC(=O)C2)C(C)=C[C@@H](C)[C@@H]1O,train,8,0,1,552750 +neg,NEG-C007648,CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,train,10,0,1,556537 +neg,NEG-C007649,CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c(c4c3C2=O)=NC2(CCN(CC(C)C)CC2)N=5)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,train,6,0,1,422928 +neg,NEG-C007650,CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c(nc6cc(C)ccn65)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,train,10,0,1,421621 +neg,NEG-C007651,CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C2=NC3(CCN(CC(C)C)CC3)NC2=C(NC(=O)/C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O,train,6,0,1,422938 +neg,NEG-C007653,CO[C@H]1CCCC[C@@H]1NC(=O)c1cccc(CC(=O)O)c1,train,5,0,1,147301 +neg,NEG-C007654,CO[C@H]1CC[C@@H](O[C@H]2C[C@H]([C@]3(C)CC[C@]4(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)/C=C(\C)C(=O)[C@H](C)C[C@H](C)C(=O)O)O4)O3)O[C@]3(O[C@@H]([C@H]4O[C@@](O)(CO)[C@H](C)C[C@@H]4C)C[C@@H]3C)[C@@H]2C)O[C@@H]1C,train,13,0,1,500128 +neg,NEG-C007655,CO[C@H]1C[C@@H](C(N)=O)N(CC(=O)Nc2nc(-c3ccc(F)c(F)c3)cs2)C1,train,8,0,1,170690 +neg,NEG-C007659,CO[C@H]1[C@H](O)C[C@H](O[C@@H]2C[C@H](Oc3cc4cc5c(c(O)c4c(O)c3C)C(=O)[C@@H](O[C@H]3C[C@@H](OC4C[C@@H](O[C@H]6C[C@](C)(O)[C@H](OC(C)=O)[C@@H](C)O6)[C@@H](O)[C@@H](C)O4)[C@H](O)[C@@H](C)O3)[C@H]([C@H](OC)C(=O)[C@@H](O)[C@@H](C)O)C5)O[C@H](C)[C@H]2OC(C)=O)O[C@@H]1C,train,6,0,1,426381 +neg,NEG-C007660,CO[C@H]1c2cc(C(C)C)c(O)c(O)c2[C@@]23CCCC(C)(C)C2[C@@H]1OC3=O,train,8,0,1,324941 +neg,NEG-C007661,CO[C@H]1c2cc(C(C)C)c(O)c(O)c2[C@@]23CCCC(C)(C)[C@@H]2[C@@H]1OC3=O,train,8,0,1,324967 +neg,NEG-C007662,COc1c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c2c1=O,train,8,0,1,118128 +neg,NEG-C007663,COc1c(-c2ccc(O)c(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c2)oc2cc(O)cc(O)c2c1=O,train,5,0,1,486382 +neg,NEG-C007664,COc1c(-c2ccc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)oc2cc(O)cc(O)c2c1=O,train,5,0,1,335004 +neg,NEG-C007667,COc1c(-c2ccc3cc(NS(C)(=O)=O)ccc3c2)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C,train,14,0,1,385808 +neg,NEG-C007669,COc1c(-c2ccccc2)oc2cc(O)cc(O)c2c1=O,train,5,0,1,117981 +neg,NEG-C007670,COc1c(/C=C/C(=O)c2ccc(O)c(CC=C(C)C)c2)ccc(O)c1O,train,8,0,1,314679 +neg,NEG-C007671,COc1c(/C=C/C(=O)c2ccc(O)cc2)ccc(O)c1CC=C(C)C,train,5,0,1,487086 +neg,NEG-C007672,COc1c(/C=C/C(=O)c2ccc(O)cc2)ccc(O)c1O,train,5,0,1,122036 +neg,NEG-C007676,COc1c(C(=O)O)cnc2ccccc12,train,5,0,1,21020 +neg,NEG-C007677,COc1c(C(=O)O)oc2ccccc12,train,5,0,1,8628 +neg,NEG-C007679,COc1c(C(C)C)cc(O)c2c1CC[C@H]1C3=C(CC[C@]21C)C(=O)OC3,train,8,0,1,543375 +neg,NEG-C007680,COc1c(C(C)C)cc2c(c1O)[C@@]1(C(=O)O)CCCC(C)(C)C1CC2,train,8,0,1,326210 +neg,NEG-C007681,COc1c(C(C)C)cc2c(c1O)[C@@]1(C(=O)O)CCCC(C)(C)[C@@H]1CC2,train,8,0,1,326252 +neg,NEG-C007683,COc1c(C(O)CC(C)C)ccc2c1C(=O)OCc1cc(C)cc(O)c1O2,train,4,0,1,319139 +neg,NEG-C007684,COc1c(C)c(C(=O)c2ccc(N)c(C(=O)O)c2)n2ccccc12,train,5,0,1,204317 +neg,NEG-C007685,COc1c(C)c(O)c(C(=O)O)c2c1C(=O)OC2O,train,8,0,1,11053 +neg,NEG-C007687,COc1c(C)c(O)cc2c1C(=O)c1ccccc1C2=O,train,8,0,1,117905 +neg,NEG-C007688,COc1c(C)c(OC(=O)c2c(C)c(C)c(OC(=O)c3c(C)cc(O)c(C)c3O)c(C)c2OC)c(C)c(C)c1C(=O)O,train,8,0,1,409044 +neg,NEG-C007690,COc1c(C)c2c(c(O)c1C/C=C(\C)CC/C=C(\C)CCC(=O)O)C(=O)OC2,train,5,0,1,343894 +neg,NEG-C007691,COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)O)C(=O)OC2,train,16,0,1,181880 +neg,NEG-C007692,COc1c(C)cc(C)cc1S(=O)(=O)Nc1c(C)noc1C,train,8,0,1,71768 +neg,NEG-C007693,COc1c(C)cc(NC(=O)c2nn(Cc3ccc(F)cc3)c3c2CN(C(=O)c2ccc[nH]2)C[C@]3(C)C(N)=O)cc1C,train,8,0,1,405898 +neg,NEG-C007694,COc1c(C)cc(S(=O)(=O)Nc2ccc(CC(=O)NC3CC3)cc2)cc1C,train,8,0,1,292611 +neg,NEG-C007695,COc1c(C)ccc(NC(=O)C(C)n2cnc3c(N)ncnc32)c1C,train,5,0,1,181603 +neg,NEG-C007696,COc1c(C)cccc1C(=O)NCCNC(=O)c1cccs1,train,5,0,1,134955 +neg,NEG-C007698,COc1c(C)cnc(CSc2nc3sccc3[nH]2)c1C,train,5,0,1,454212 +neg,NEG-C007699,COc1c(C)cnc(C[S+]([O-])c2nc3sccc3[nH]2)c1C,train,8,0,2,64054 +neg,NEG-C007701,COc1c(C2=CC(=O)CC(OC)C(=O)O2)cc(O)c(-c2ccc(O)cc2)c1O,train,5,0,1,278920 +neg,NEG-C007702,COc1c(C2COc3cc(O)c(CC=C(C)C)c(O)c3C2=O)ccc(O)c1CC=C(C)C,train,8,0,1,387585 +neg,NEG-C007703,COc1c(C2COc3cc4c(c(O)c3C2=O)C=CC(C)(C)O4)ccc(O)c1CC=C(C)C,train,4,0,1,386638 +neg,NEG-C007704,COc1c(CC(=O)c2cc3c(cc2O)OC(C)(C)C(O)C3)ccc2c1C=CC(C)(C)O2,train,5,0,1,550536 +neg,NEG-C007705,COc1c(CC=C(C)C)c(O)c2c(=O)c3cccc(O)c3n(C)c2c1CC=C(C)C,train,8,0,1,550701 +neg,NEG-C007706,COc1c(CC=C(C)C)c(O)cc2oc(=O)c(-c3ccc(O)cc3O)cc12,train,5,0,1,486623 +neg,NEG-C007707,COc1c(CC=C(C)C)c(O)cc2oc(=O)c3c4ccc(O)cc4oc3c12,train,8,0,1,306086 +neg,NEG-C007708,COc1c(CCC(=O)O)cccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,train,5,0,1,520833 +neg,NEG-C007710,COc1c(Cl)cc(-c2nc3ncccc3o2)cc1NC(C)=O,train,5,0,1,83232 +neg,NEG-C007711,COc1c(Cl)cc(C(=O)Nc2cccc3ncccc23)cc1Cl,train,8,0,1,156347 +neg,NEG-C007712,COc1c(Cl)cc(NC(=O)c2cnn(-c3ccccn3)c2C)cc1Cl,train,8,0,1,158583 +neg,NEG-C007714,COc1c(NC(=O)C(=O)c2ccc(OCCN3CCOCC3)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O,train,6,0,1,498132 +neg,NEG-C007715,COc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(S(=O)(=O)Cc3cccc([N+](=O)[O-])c3F)cc2F)nc1N1CCCCC1,train,8,0,1,391933 +neg,NEG-C007716,COc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(S(=O)(=O)Cc3cccc([N+](=O)[O-])c3F)cc2F)nc1N1CCOCC1,train,5,0,1,384510 +neg,NEG-C007717,COc1c(Nc2ncc(Cl)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n2)ccc2c1CC[C@@H](N1CCOCC1)CC2,train,8,0,1,497521 +neg,NEG-C007718,COc1c(O)c(C)cc2c1C(=O)c1c(O)cccc1C2=O,train,5,0,1,118068 +neg,NEG-C007719,COc1c(O)c(C)cc2oc(NC(C)C(=O)O)c(O)c(=O)c12,train,5,0,1,65018 +neg,NEG-C007720,COc1c(O)c(Cl)c2c(c1O)C(=O)OC(C)C2O,train,13,0,1,11263 +neg,NEG-C007723,COc1c(O)cc(/C=C/c2cc(O)cc(O)c2)cc1O,train,4,0,1,88815 +neg,NEG-C007724,COc1c(O)cc(O)c2c(=O)c3ccc(O)cc3oc12,train,5,0,1,453254 +neg,NEG-C007725,COc1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12,train,8,0,1,117955 +neg,NEG-C007727,COc1c(O)cc2c(=O)oc3c(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c(=O)oc1c2c34,train,6,0,1,332163 +neg,NEG-C007728,COc1c(O)cc2c(c1O)C(=O)C[C@H](c1ccc(O)cc1)O2,train,8,0,1,122246 +neg,NEG-C007729,COc1c(O)cc2c(c1O)C(=O)OC(C)C2O,train,5,0,1,13856 +neg,NEG-C007730,COc1c(O)cc2c(c1O)C(=O)OC(C)C2Oc1cc2c(c(O)c1OC)C(=O)OC(C)C2O,train,13,0,1,334844 +neg,NEG-C007733,COc1c(O)cc2c(c1O)C(C(C)O)OC2=O,train,8,0,1,13861 +neg,NEG-C007735,COc1c(O)cc2c(c1O)[C@@H]1O[C@H](COC(=O)c3cc(O)c(O)c(O)c3)[C@@H](O)[C@H](O)[C@H]1OC2=O,train,8,0,1,309679 +neg,NEG-C007738,COc1c(O)cc2oc(-c3ccc(O)c(O)c3)c(OC)c(=O)c2c1O,train,5,0,1,160774 +neg,NEG-C007739,COc1c(O)cc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c1O,train,5,0,1,118118 +neg,NEG-C007741,COc1c(O)cc2oc(-c3ccc(O)cc3)c(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(=O)c2c1O,train,5,0,1,414082 +neg,NEG-C007743,COc1c(O)cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C,train,8,0,1,367773 +neg,NEG-C007744,COc1c(O)cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c1CCC(C)(C)O,train,8,0,1,549422 +neg,NEG-C007747,COc1c(O)cc2oc3cc4c(c(O)c3c(=O)c2c1CC=C(C)C)CCC(C)(C)O4,train,4,0,1,367799 +neg,NEG-C007748,COc1c(O)cc2occ(-c3ccc(O)cc3)c(=O)c2c1O,train,9,0,1,460971 +neg,NEG-C007749,COc1c(O)ccc(O)c1-c1cc(=O)c2c(O)cc(O)c(OC)c2o1,train,4,0,1,160795 +neg,NEG-C007750,COc1c(O)ccc2c(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)cc3oc12,train,5,0,1,283749 +neg,NEG-C007751,COc1c(O)ccc2c(=O)c3c(O)cc(O)c(OC)c3n(C)c12,train,5,0,1,462050 +neg,NEG-C007752,COc1c(O)ccc2c(=O)c3c(O)cccc3oc12,train,8,0,1,55829 +neg,NEG-C007753,COc1c(O)ccc2c1C(=O)c1c(O)cc(C)cc1[C@@H]2[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,train,5,0,1,338890 +neg,NEG-C007754,COc1c(OC)c(O)c2c3c(cc4ccccc42)NC(=O)c13,train,5,0,1,158295 +neg,NEG-C007755,COc1c(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc2oc(-c3ccc(O)cc3)c(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(=O)c2c1O,train,3,0,1,419661 +neg,NEG-C007756,COc1c(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c2c(=O)cc(-c3ccccc3)oc12,train,16,0,1,332113 +neg,NEG-C007757,COc1c(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccc(O)cc3)cc(=O)c2c1O,train,5,0,1,544883 +neg,NEG-C007759,COc1c(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccccc3O)cc(=O)c2c1O,train,8,0,1,544888 +neg,NEG-C007760,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(CCC(=O)O)cc2ccoc12,train,5,0,1,226521 +neg,NEG-C007761,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c2oc(=O)ccc2c1O,train,5,0,1,136228 +neg,NEG-C007763,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c2c(=O)c(O)c(-c3ccc(O)c(O)c3)oc12,train,5,0,1,545223 +neg,NEG-C007764,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c2c(=O)c3c(O)ccc(O)c3oc12,train,8,0,1,283800 +neg,NEG-C007765,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c2c(=O)cc(-c3ccccc3)oc12,train,5,0,1,489906 +neg,NEG-C007767,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c1O,train,8,0,1,335071 +neg,NEG-C007768,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccc(O)cc3)cc(=O)c2c1O,train,8,0,1,334820 +neg,NEG-C007769,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccccc3)cc(=O)c2c1O,train,5,0,1,489935 +neg,NEG-C007770,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2occ(-c3ccc(O)cc3)c(=O)c2c1O,train,4,0,1,334931 +neg,NEG-C007771,COc1c(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc2occ(-c3ccc(O)cc3)c(=O)c2c1O,train,3,0,1,393705 +neg,NEG-C007772,COc1c(S(=O)(=O)NCc2cccnc2)ccc(Cl)c1Cl,train,2,0,1,506998 +neg,NEG-C007773,COc1c/c(=C2\C=c3ccccc3=N2)[nH]/c1=C\c1[nH]c(C)cc1C,train,4,0,1,538052 +neg,NEG-C007777,COc1c2c(cc3oc(C)cc(=O)c13)O[C@H](C(C)(C)O[C@@H]1O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]1O)C2,train,5,0,1,396041 +neg,NEG-C007778,COc1c2c(cc3oc4cccc(O)c4c(=O)c13)O[C@H]1OC=C[C@@]21O,train,3,0,1,527122 +neg,NEG-C007782,COc1c[nH]c(C(=O)N2CCOC(c3ccccc3)C2)cc1=O,train,8,0,1,171657 +neg,NEG-C007784,COc1cc(-c2c(C)cc(O)cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)oc(=O)c1,train,5,0,1,260868 +neg,NEG-C007786,COc1cc(-c2c(NC(=O)c3ccco3)oc3c(C)cccc3c2=O)cc(OC)c1OC,train,8,0,1,363373 +neg,NEG-C007787,COc1cc(-c2c3c(c(O)c4cc5c(cc24)OCO5)COC3=O)cc(OC)c1OC,train,8,0,1,329762 +neg,NEG-C007788,COc1cc(-c2cc(=O)c3c(O)c(C4OC(CO)C(O)C(OC5OC(CO)C(O)C(O)C5OC5OC(CO)C(O)C(O)C5O)C4OC(=O)/C=C/c4ccc(O)c(O)c4)c(O)cc3o2)ccc1O,train,4,0,1,421596 +neg,NEG-C007789,COc1cc(-c2cc(=O)c3c(O)c(OC)c(O)cc3o2)cc(O)c1OC,train,8,0,1,205448 +neg,NEG-C007790,COc1cc(-c2cc(=O)c3c(O)c(OC)c(O)cc3o2)ccc1O,train,8,0,1,160680 +neg,NEG-C007791,COc1cc(-c2cc(=O)c3c(O)c(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)ccc1O,train,5,0,1,354146 +neg,NEG-C007792,COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O,train,8,0,1,334944 +neg,NEG-C007793,COc1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc(OC)c1O,train,7,0,1,160688 +neg,NEG-C007795,COc1cc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@](O)(CO)[C@H]4O)cc3o2)ccc1O,train,4,0,1,393751 +neg,NEG-C007796,COc1cc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)cc3o2)ccc1O,train,2,0,1,399421 +neg,NEG-C007797,COc1cc(-c2cc(=O)c3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)cc3o2)cc(OC)c1O,train,5,0,1,354141 +neg,NEG-C007798,COc1cc(-c2cc(OP(=O)(O)O)cc(-c3cc(OC)c(OC)c(OC)c3)c2)cc(OC)c1OC,train,7,0,1,549248 +neg,NEG-C007800,COc1cc(-c2cn(CC(=O)NC3CCCCC3)nn2)ccc1Cl,train,5,0,1,525263 +neg,NEG-C007801,COc1cc(-c2cn[nH]c2)ccc1C(=O)Nc1ccc2c(c1)CCNCC2,train,5,0,1,313698 +neg,NEG-C007802,COc1cc(-c2coc3c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)ccc3c2=O)ccc1O,train,5,0,1,489848 +neg,NEG-C007804,COc1cc(-c2coc3cc(O)c(OC)c(O)c3c2=O)ccc1O,train,4,0,1,160738 +neg,NEG-C007805,COc1cc(-c2coc3cc(O)ccc3c2=O)ccc1O,train,8,0,1,118073 +neg,NEG-C007807,COc1cc(-c2n[nH]c(=S)o2)cc(OC)c1OC,train,5,0,1,13506 +neg,NEG-C007808,COc1cc(-c2nc(NC(=O)c3cc4cc(C)cc(C)c4n3CC(=O)O)sc2CCC2CCCCC2)c(OC)cc1Cl,train,5,0,1,410585 +neg,NEG-C007809,COc1cc(-c2nc3ccccc3s2)cc(Br)c1O,train,5,0,1,55105 +neg,NEG-C007812,COc1cc(-c2nnn(-c3ccccc3)c2N)cc(OC)c1OC,train,5,0,1,172528 +neg,NEG-C007813,COc1cc(-c2oc3c(OC)c(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,train,8,0,1,403340 +neg,NEG-C007814,COc1cc(-c2oc3cc(O)c(OC)c(O)c3c(=O)c2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)ccc1O,train,6,0,1,415264 +neg,NEG-C007815,COc1cc(-c2oc3cc(O)c(OC)c(O)c3c(=O)c2O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,train,4,0,1,403330 +neg,NEG-C007816,COc1cc(-c2oc3cc(O)c(OC)c(O)c3c(=O)c2O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@](O)(CO)[C@H]2O)ccc1O,train,5,0,1,414119 +neg,NEG-C007817,COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O)cc(OC)c1O,train,8,0,1,160787 +neg,NEG-C007818,COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O)ccc1O,train,4,0,1,118100 +neg,NEG-C007819,COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2OC2OC(C(=O)O)C(O)C(O)C2O)ccc1O,train,3,0,1,332171 +neg,NEG-C007820,COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2OC2OC(CO)C(O)C(O)C2O)ccc1O,train,6,0,1,335017 +neg,NEG-C007821,COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2OC2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)ccc1O,train,8,0,1,497491 +neg,NEG-C007822,COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,train,8,0,1,334975 +neg,NEG-C007824,COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,train,8,0,1,497416 +neg,NEG-C007825,COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)ccc1O,train,10,0,2,414078 +neg,NEG-C007826,COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)ccc1O,train,5,0,1,497468 +neg,NEG-C007827,COc1cc(-c2oc3cc(O)cc(OC)c3c(=O)c2O)ccc1O,train,8,0,1,160730 +neg,NEG-C007828,COc1cc(-c2oc3cc(OC)c(OC)c(O)c3c(=O)c2OC)ccc1O,train,5,0,1,247927 +neg,NEG-C007829,COc1cc(-n2c(=S)[nH]c3ccccc3c2=O)c(Cl)cc1Cl,train,3,0,1,80924 +neg,NEG-C007832,COc1cc(/C=C(\C#N)C(=O)Nc2nnc(C(F)(F)F)s2)ccc1OCc1ccc(C(F)(F)F)cc1C(F)(F)F,train,8,0,1,347453 +neg,NEG-C007833,COc1cc(/C=C(\C#N)C(=O)O)ccc1OCc1ccc(C(F)(F)F)cc1C(F)(F)F,train,5,0,1,273739 +neg,NEG-C007834,COc1cc(/C=C(\C#N)C(N)=O)cc(CSc2nc3ccccc3s2)c1O,train,4,0,1,240348 +neg,NEG-C007835,COc1cc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(O)c(OC)c2)ccc1O,train,5,0,1,486659 +neg,NEG-C007837,COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)cc2)ccc1O,train,8,0,1,278818 +neg,NEG-C007838,COc1cc(/C=C/C(=O)CC(=O)CCc2ccc(O)c(OC)c2)ccc1O,train,5,0,1,314788 +neg,NEG-C007839,COc1cc(/C=C/C(=O)NCC(O)c2ccc(O)cc2)ccc1O,train,10,0,1,215759 +neg,NEG-C007840,COc1cc(/C=C/C(=O)NCCCCN)ccc1O,train,8,0,1,511201 +neg,NEG-C007841,COc1cc(/C=C/C(=O)NCCCCNC(C)=O)ccc1O,train,8,0,1,148608 +neg,NEG-C007842,COc1cc(/C=C/C(=O)NCCc2c[nH]c3ccc(O)cc23)ccc1O,train,5,0,1,282662 +neg,NEG-C007843,COc1cc(/C=C/C(=O)NCCc2ccc(O)cc2)cc(OC)c1O,train,8,0,1,257811 +neg,NEG-C007844,COc1cc(/C=C/C(=O)NCCc2ccc(O)cc2)ccc1O,train,5,0,1,215608 +neg,NEG-C007846,COc1cc(/C=C/C(=O)OC(C)(C)C(OC2OC(CO)C(O)C(O)C2O)C(=O)OCc2ccc(OC3OC(CO)C(O)C(O)C3O)cc2)ccc1O,train,8,0,1,414236 +neg,NEG-C007847,COc1cc(/C=C/C(=O)OC(CC(=O)O)C(=O)O)ccc1O,train,5,0,1,62523 +neg,NEG-C007848,COc1cc(/C=C/C(=O)OC2C(CO)OC(OCCc3ccc(O)c(OC)c3)C(O)C2OC2OC(C)C(O)C(O)C2O)ccc1O,train,8,0,1,409396 +neg,NEG-C007849,COc1cc(/C=C/C(=O)OC2CC(C)=C(C(=O)O)/C2=C\CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,train,8,0,1,380344 +neg,NEG-C007852,COc1cc(/C=C/C(=O)OCCc2ccc(O)cc2)ccc1O,train,5,0,1,473399 +neg,NEG-C007853,COc1cc(/C=C/C(=O)OC[C@H]2O[C@@H](OC3CC(C)=C(C(=O)O)C(C)(C)C3)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O,train,5,0,1,396021 +neg,NEG-C007854,COc1cc(/C=C/C(=O)OC[C@H]2O[C@@H](OC3OC=C(C(=O)O)C4C(O)CC(C)(O)C34)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O,train,8,0,1,395437 +neg,NEG-C007855,COc1cc(/C=C/C(=O)OC[C@H]2O[C@@H](O[C@@H]3OC=C[C@H]4[C@H](O)[C@@H]5O[C@]5(CO)[C@@H]34)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O,train,8,0,1,380468 +neg,NEG-C007856,COc1cc(/C=C/C(=O)OC[C@H]2O[C@@H](O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3c3c(OC)cc4oc(-c5ccc(O)cc5)cc(=O)c4c3O)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O,train,6,0,1,417769 +neg,NEG-C007857,COc1cc(/C=C/C(=O)OC[C@H]2O[C@@](CO)(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](OC(=O)/C=C/c3ccc(O)c(OC)c3)[C@@H]2O)ccc1O,train,5,0,1,410854 +neg,NEG-C007858,COc1cc(/C=C/C(=O)OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3OC(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O,train,6,0,1,555298 +neg,NEG-C007860,COc1cc(/C=C/C(=O)O[C@@H]2C[C@@](O)(C(=O)O)C[C@@H](O)[C@@H]2O)ccc1O,train,21,0,2,181932 +neg,NEG-C007861,COc1cc(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](O)[C@H]2O)ccc1O,train,5,0,1,181919 +neg,NEG-C007862,COc1cc(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)ccc1O,train,8,0,1,550995 +neg,NEG-C007864,COc1cc(/C=C/C(=O)O[C@@H]2[C@H](O)C[C@@](O)(C(=O)O)C[C@H]2OC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O,train,5,0,1,496898 +neg,NEG-C007866,COc1cc(/C=C/C(=O)O[C@H]2C[C@@H]3C(C(=O)O)=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@H]2C)ccc1O,train,5,0,1,496185 +neg,NEG-C007867,COc1cc(/C=C/C(=O)O[C@H]2[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)ccc1O,train,8,0,1,380411 +neg,NEG-C007869,COc1cc(/C=C/C(=O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@]2(CO)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,train,13,0,2,345466 +neg,NEG-C007870,COc1cc(/C=C/C(=O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@]2(CO)O[C@H]2O[C@H](COC(=O)c3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,train,8,0,1,406569 +neg,NEG-C007873,COc1cc(/C=C/C(=O)O[C@H]2[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,train,5,0,1,416142 +neg,NEG-C007874,COc1cc(/C=C/C(=O)c2ccc(O)cc2O)ccc1O,train,8,0,1,122118 +neg,NEG-C007875,COc1cc(/C=C/C(O)=C/C(=O)CCc2ccc(O)c(OC)c2)ccc1O,train,8,0,1,314823 +neg,NEG-C007876,COc1cc(/C=C/c2cc(O)cc(O)c2)ccc1O,train,5,0,1,88751 +neg,NEG-C007879,COc1cc(/C=C/c2ccc(NC(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)cc2)cc(OC)c1,train,4,0,1,398634 +neg,NEG-C007880,COc1cc(/C=C/c2ccc(O)c(O)c2)cc(OC)c1,train,5,0,1,129005 +neg,NEG-C007881,COc1cc(/C=C/c2ccc(O)cc2)oc(=O)c1,train,5,0,1,58462 +neg,NEG-C007882,COc1cc(/C=C/c2ccccc2)c(C(=O)O)c(O)c1CC=C(C)C,train,8,0,1,487130 +neg,NEG-C007883,COc1cc(/C=C2/SC(=S)NC2=O)ccc1OCC(=O)O,train,5,0,1,37582 +neg,NEG-C007884,COc1cc(/C=N/NC(=O)C2CCC(C(C)(C)C)CC2)ccc1OCC(N)=O,train,8,0,1,326435 +neg,NEG-C007886,COc1cc(/C=N/NC(=O)N/N=C/c2cc(Cl)c(OC)c(OC)c2)cc(Cl)c1OC,train,5,0,1,251277 +neg,NEG-C007887,COc1cc(/C=N/NC(=O)c2cc3cc(Br)ccc3o2)cc(Cl)c1OCC(=O)O,train,5,0,1,239081 +neg,NEG-C007888,COc1cc(/C=N/NC(=O)c2sc(N)nc2C)ccc1OCc1ccc(Cl)cc1Cl,train,5,0,1,537459 +neg,NEG-C007889,COc1cc(/C=N/c2oc(C)c(C)c2C#N)cc(Br)c1O,train,5,0,1,84945 +neg,NEG-C007891,COc1cc(=O)[nH]cc1C(=O)N1CCOC(c2ccsc2)C1,train,5,0,1,93717 +neg,NEG-C007895,COc1cc(=O)n2c(c1C(=O)NCc1ccc(F)cc1)CCCC2,train,5,0,1,473635 +neg,NEG-C007896,COc1cc(=O)n2c(c1C(=O)Nc1cc(F)cc(F)c1)CCCC2,train,8,0,1,163775 +neg,NEG-C007898,COc1cc(Br)cc(C(=O)NCCn2cnnc2C)c1,train,4,0,1,42792 +neg,NEG-C007899,COc1cc(Br)cc(CNC(=O)[C@H]2C[C@H]2C(N)=O)c1,train,5,0,1,42769 +neg,NEG-C007901,COc1cc(C#N)ccc1S(=O)(=O)N[C@@H](CC(C)C)C(=O)O,train,5,0,1,71885 +neg,NEG-C007902,COc1cc(C#N)ccc1S(=O)(=O)Nc1ccc2c(c1)cc(C)c(=O)n2C,train,8,0,1,243777 +neg,NEG-C007903,COc1cc(C(=O)/C(C)=C(/C)C(=O)c2ccc(O)c(OC)c2)ccc1O,train,1,0,1,283964 +neg,NEG-C007904,COc1cc(C(=O)C2(C)OC2(C)C(=O)c2ccc(O)c(OC)c2)ccc1O,train,5,0,1,482475 +neg,NEG-C007905,COc1cc(C(=O)N(C)C)ccc1NC(=O)N1CCC(F)(CO)C1,train,5,0,1,148078 +neg,NEG-C007906,COc1cc(C(=O)N(CCCc2ccccc2)Cc2ccc(CC(=O)O)cc2)cc(OC)c1C,train,5,0,1,399140 +neg,NEG-C007907,COc1cc(C(=O)N(Cc2ccco2)Cc2cc3ccc(C)cc3[nH]c2=O)cc(OC)c1OC,train,4,0,1,385220 +neg,NEG-C007908,COc1cc(C(=O)N/N=C(\C)c2cccnc2)cc(OC)c1OC,train,5,0,1,176389 +neg,NEG-C007909,COc1cc(C(=O)N/N=C/c2ccc(C)o2)ccc1OC(C)C,train,5,0,1,524758 +neg,NEG-C007910,COc1cc(C(=O)N/N=C/c2ccsc2C)cc(OC)c1OC,train,8,0,1,135178 +neg,NEG-C007911,COc1cc(C(=O)N2CCC(C(=O)O)C2)ccc1F,train,5,0,1,41906 +neg,NEG-C007912,COc1cc(C(=O)N2CCC3(CC2)CC(=O)c2c(cnn2C(C)C)C3)cc(-c2ccc(C(=O)O)cc2)n1,train,4,0,1,398823 +neg,NEG-C007914,COc1cc(C(=O)N2CCC3(CC2)NC(=O)c2ccc(Cl)cc2N3)cc(OC)c1OC,train,8,0,1,490304 +neg,NEG-C007915,COc1cc(C(=O)N2CCCC(C)(C(=O)NCc3ccc(F)cc3)C2)cc(OC)c1OC,train,5,0,1,369294 +neg,NEG-C007918,COc1cc(C(=O)NC(CCO)C2CCOCC2)on1,train,8,0,1,51213 +neg,NEG-C007919,COc1cc(C(=O)NC(Cc2ccccc2)C(=O)O)cc(OC)c1OC,train,5,0,1,257827 +neg,NEG-C007923,COc1cc(C(=O)NC2CCS(=O)(=O)C2)cc(OC)c1OC,train,8,0,1,74956 +neg,NEG-C007924,COc1cc(C(=O)NC2CN(c3cnccn3)C2)cc(OC)c1OC,train,8,0,1,181235 +neg,NEG-C007925,COc1cc(C(=O)NCC(c2ccccc2)c2c[nH]c3ccccc23)cc(OC)c1OC,train,8,0,1,385172 +neg,NEG-C007926,COc1cc(C(=O)NCC(c2cccs2)N2CCc3ccccc32)cc(OC)c1OC,train,5,0,1,367230 +neg,NEG-C007927,COc1cc(C(=O)NCCC(=O)NC(Cc2ccccc2)C(=O)O)cc(OC)c1OC,train,8,0,1,490679 +neg,NEG-C007929,COc1cc(C(=O)NCCc2nc(-c3cccc(Cl)c3)no2)ccc1Cl,train,5,0,1,201183 +neg,NEG-C007932,COc1cc(C(=O)NCc2nnnn2C2CCCCC2)cc(OC)c1OC,train,8,0,1,531567 +neg,NEG-C007933,COc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cc1cn(C)c2ccc(NC(=O)OC3CCCC3)cc12,train,15,0,1,408857 +neg,NEG-C007935,COc1cc(C(=O)Nc2cc(C)nn2C)cc(OC)c1OC,train,9,0,1,103294 +neg,NEG-C007937,COc1cc(C(=O)Nc2ccc(-c3cn4ccc(C)nc4n3)cc2)cc(OC)c1OC,train,4,0,1,491902 +neg,NEG-C007939,COc1cc(C(=O)Nc2ccc(C(=O)OCC(C)C)cc2)cc(OC)c1OC,train,8,0,1,321167 +neg,NEG-C007941,COc1cc(C(=O)Nc2ccc(Oc3ccccc3)cc2)on1,train,5,0,1,159801 +neg,NEG-C007942,COc1cc(C(=O)Nc2ccc3c(c2)CCCN3C(=O)c2ccccc2)cc(OC)c1OC,train,3,0,1,385216 +neg,NEG-C007945,COc1cc(C(=O)Nc2ccc3oc(-c4ccccc4F)cc(=O)c3c2)cc(OC)c1OC,train,8,0,1,373617 +neg,NEG-C007948,COc1cc(C(=O)Nc2cnn(CC(=O)O)c2)cc(OC)c1C,train,8,0,1,97038 +neg,NEG-C007950,COc1cc(C(=O)Nc2nc3c(s2)CCCC3)cc(OC)c1OC,train,5,0,1,180452 +neg,NEG-C007955,COc1cc(C(=O)O)cc(Br)c1OC1CCCC1,train,8,0,1,42844 +neg,NEG-C007957,COc1cc(C(=O)O)cc(NS(=O)(=O)c2cnn(C(C)C)c2)c1OC,train,8,0,1,103494 +neg,NEG-C007958,COc1cc(C(=O)O)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,train,5,0,1,107395 +neg,NEG-C007959,COc1cc(C(=O)O)ccc1CCNC(=O)C1(C)CCCO1,train,5,0,1,147524 +neg,NEG-C007960,COc1cc(C(=O)O)ccc1CCNC(=O)C1CCN(C(=O)N(C)C)CC1,train,16,0,1,536482 +neg,NEG-C007961,COc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@](C#N)(c2ccc(Cl)cc2F)[C@H]1c1cccc(Cl)c1F,train,8,0,1,408442 +neg,NEG-C007963,COc1cc(C(=O)O)ccc1O[C@@H]1O[C@H](COC(=O)c2ccc(O)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O,train,8,0,1,314607 +neg,NEG-C007965,COc1cc(C(=O)O)ccc1S(=O)(=O)N(CC1CCOC1)C1CC1,train,8,0,1,147621 +neg,NEG-C007966,COc1cc(C(=O)O)ccc1S(=O)(=O)NC1CC=CCC1,train,8,0,1,70543 +neg,NEG-C007967,COc1cc(C(=O)O)n(-c2ncccc2Cl)n1,train,5,0,1,7659 +neg,NEG-C007968,COc1cc(C(=O)O)nc(C(=O)NCC2(c3ccccc3)CC2)c1,train,8,0,1,210720 +neg,NEG-C007969,COc1cc(C(=O)O)sn1,train,5,0,1,427560 +neg,NEG-C007971,COc1cc(C(=O)OC2C3C=COC(OC4OC(CO)C(O)C(O)C4O)C3C3(CO)OC23)ccc1O,train,8,0,1,358285 +neg,NEG-C007974,COc1cc(C(=O)OCC2=CCC3C(C(=O)O)=COC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C23)ccc1O,train,8,0,1,549399 +neg,NEG-C007975,COc1cc(C(=O)OCCCCN=C(N)N)cc(OC)c1O,train,13,0,1,77056 +neg,NEG-C007976,COc1cc(C(=O)OCCCCN=C(N)N)cc(OC)c1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O,train,8,0,1,299996 +neg,NEG-C007979,COc1cc(C(=O)OC[C@H]2O[C@@H](OC(C)(C)C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O,train,8,0,1,269732 +neg,NEG-C007980,COc1cc(C(=O)OC[C@H]2O[C@@H](Oc3ccccc3/C=C/C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1OC,train,5,0,1,379234 +neg,NEG-C007981,COc1cc(C(=O)OCc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c2)cc(OC)c1O,train,5,0,1,546057 +neg,NEG-C007982,COc1cc(C(=O)O[C@@H]2Cc3c(O)cc(O)cc3O[C@@H]2c2cc(O)c(O)c(O)c2)cc(O)c1O,train,8,0,1,349499 +neg,NEG-C007983,COc1cc(C(=O)O[C@H]2[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)ccc1O,train,8,0,1,358303 +neg,NEG-C007988,COc1cc(C(F)(F)F)ccc1-c1ncnc2cc(S(=O)(=O)Nc3nccs3)ccc12,train,8,0,1,238918 +neg,NEG-C007989,COc1cc(C(F)(F)F)ccc1C(=O)O,train,8,0,1,444594 +neg,NEG-C007990,COc1cc(C(N)=O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F,train,8,0,1,408662 +neg,NEG-C007991,COc1cc(C(O)C(=O)O)ccc1O,train,5,0,1,439856 +neg,NEG-C007992,COc1cc(C(O)C(CO)Oc2c(OC)cc(/C=C/C(=O)O)cc2OC)ccc1O,train,5,0,1,319231 +neg,NEG-C007993,COc1cc(C(O)C(CO)Oc2ccc(CCCOC3OC(CO)C(O)C(O)C3O)cc2OC)ccc1O,train,5,0,1,551742 +neg,NEG-C007997,COc1cc(C)c(C(=O)N2CCCC2c2nncn2C)cc1C(=O)O,train,8,0,1,181206 +neg,NEG-C007998,COc1cc(C)c(C(=O)NC2C(C)OC(OC3CCC(C)C4C3C=C(C)C3C(C)=CCCC(C)=CC5(C)C=C(C(=O)O)C(C)CC56OC(=O)/C(=C(\O)C34C)C6=O)C(O)C2(C)O)c(O)c1,train,3,0,1,500256 +neg,NEG-C007999,COc1cc(C)c(C(=O)NCC2CCCO2)cc1C(=O)O,train,5,0,1,104945 +neg,NEG-C008001,COc1cc(C)c(C(=O)O[C@@H]2[C@H](O)[C@@H](CO)O[C@H]2n2ccc(=O)[nH]c2=O)c(OC)c1,train,5,0,1,259465 +neg,NEG-C008004,COc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)Oc3cc(C)c(C(=O)NC(C)C(=O)O)c(O)c3)c(OC)c2)c(OC)c1,train,8,0,1,405932 +neg,NEG-C008005,COc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)Oc3cc(C)c(C(=O)NC(C)C(=O)O)c(O)c3)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)c(OC)c1,train,8,0,1,415066 +neg,NEG-C008007,COc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)Oc3cc(C)c(C(=O)NC(C)C(=O)O)c(O)c3)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(C)=O)c2)c(OC)c1,train,8,0,1,417186 +neg,NEG-C008008,COc1cc(C)c(C(C)NC(=O)c2ccc3[nH]c(=O)n(C)c3c2)cc1OC,train,6,0,1,289882 +neg,NEG-C008009,COc1cc(C)c(C)cc1S(=O)(=O)NCC1(O)CCOCC1,train,8,0,1,113380 +neg,NEG-C008011,COc1cc(C)c(C)cc1S(=O)(=O)Nc1ccc(N2CCCC2=O)cc1,train,4,0,1,479912 +neg,NEG-C008012,COc1cc(C)c(NC(=O)[C@H]2CCCC(=O)N2)c(C)c1C,train,8,0,1,148156 +neg,NEG-C008013,COc1cc(C)c(Oc2cc(OC)cc(C)c2Oc2cc(C)cc(O)c2O)c(O)c1,train,5,0,1,354321 +neg,NEG-C008014,COc1cc(C)c(S(=O)(=O)N[C@H](C(=O)O)C(C)(C)C)cc1OC,train,8,0,1,113397 +neg,NEG-C008015,COc1cc(C)c(S(=O)(=O)Nc2cccc(-c3ccc(=O)n(C)n3)c2)cc1C,train,8,0,1,482921 +neg,NEG-C008017,COc1cc(C)c(Sc2cnc(N)s2)cc1C(=O)N1CCN(C(C)=O)CC1,train,13,0,2,225979 +neg,NEG-C008018,COc1cc(C)c(Sc2cnc(NC(=O)c3ccc(CNC(C)C(C)(C)C)cc3)s2)cc1C(=O)N1CCN(C(C)=O)CC1,train,6,0,1,411169 +neg,NEG-C008019,COc1cc(C)c2c(=O)cc(C[C@@H](C)O)oc2c1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC(=O)/C=C/c1ccc(O)cc1,train,8,0,1,402895 +neg,NEG-C008020,COc1cc(C)c2c(c1C=O)Oc1c(c(C)c(O)c3c1C(O)OC3=O)OC2=O,train,8,0,1,239726 +neg,NEG-C008021,COc1cc(C)cc(C(=O)O)c1C1=C(O)c2cccc(O)c2C(=O)C1=O,train,5,0,1,239716 +neg,NEG-C008022,COc1cc(C)cc(CNC(=O)[C@@H]2Cc3ccccc3N2C(C)=O)c1,train,5,0,1,483090 +neg,NEG-C008023,COc1cc(C)cc2oc(=O)c(CC(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)c(C)c12,train,5,0,1,375755 +neg,NEG-C008024,COc1cc(C)ccc1C(=O)N1CCC2(NC(=O)CCNC(N)=O)CCCC12,train,5,0,1,299365 +neg,NEG-C008025,COc1cc(C2=CC(=O)OC2CC(=O)O)c(OC)c(O)c1-c1ccc(O)cc1,train,5,0,1,278910 +neg,NEG-C008028,COc1cc(C2C3C=C(C4Oc5cc(O)cc(O)c5C(=O)C4O)C4C2COC4(O)C3=O)ccc1O,train,5,0,1,494750 +neg,NEG-C008029,COc1cc(C2CC(=O)c3c(O)cc(O)cc3O2)cc(CC=C(C)C)c1O,train,8,0,1,314811 +neg,NEG-C008030,COc1cc(C2CC(=O)c3c(O)cc(O)cc3O2)ccc1O,train,8,0,1,122217 +neg,NEG-C008032,COc1cc(C2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](COC(=O)CC(C)(O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)cc3O2)ccc1O,train,8,0,1,414047 +neg,NEG-C008033,COc1cc(C2CC(=O)c3c(cc(O)c(CC=C(C)C)c3O)O2)ccc1O,train,5,0,1,314806 +neg,NEG-C008034,COc1cc(C2NC(=S)NC(c3ccccc3)=C2C(C)=O)cc(Br)c1OCC(N)=O,train,7,0,1,307741 +neg,NEG-C008035,COc1cc(C2OCC3C(c4ccc(OC5OC(CO)C(O)C(O)C5O)c(OC)c4)OCC23)ccc1O,train,8,0,1,496124 +neg,NEG-C008036,COc1cc(C2Oc3c(OC)cc(/C=C/C(=O)NC(CCC(=O)O)C(=O)O)cc3C2CO)ccc1O,train,5,0,1,378513 +neg,NEG-C008039,COc1cc(C2Oc3c(OC)cc(CCCO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3C2CO)ccc1O,train,4,0,1,388818 +neg,NEG-C008040,COc1cc(C2Oc3cc(C4Oc5cc(O)cc(O)c5C(=O)C4O)ccc3OC2CO)ccc1O,train,13,0,2,494719 +neg,NEG-C008042,COc1cc(C2Oc3ccc(-c4cc(=O)c5c(O)cc(O)cc5o4)cc3OC2CO)ccc1O,train,8,0,1,373851 +neg,NEG-C008043,COc1cc(C2Oc3ccc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)cc3OC2CO)ccc1O,train,8,0,1,494698 +neg,NEG-C008044,COc1cc(C2c3cc4c(c(O)c3CC(CO)C2C(=O)O)OCO4)cc(OC)c1O,train,5,0,1,314857 +neg,NEG-C008047,COc1cc(C2c3cc4c(cc3C(O)C3COC(=O)C23)OCO4)cc(OC)c1O,train,5,0,1,309838 +neg,NEG-C008048,COc1cc(C2c3sc(=O)[nH]c3SCC2(CC(=O)O)C(=O)O)ccc1OCc1ccccc1,train,8,0,1,350399 +neg,NEG-C008049,COc1cc(C=NNC(=O)c2ccncc2)ccc1OC(C)=O,train,8,0,1,124375 +neg,NEG-C008050,COc1cc(C=O)cc(O)c1O,train,5,0,1,438672 +neg,NEG-C008051,COc1cc(CC(=O)Nc2cccc3c2CCNC3=O)ccc1C,train,8,0,1,252487 +neg,NEG-C008052,COc1cc(CC(C)C(C)Cc2ccc(O)c(O)c2)ccc1O,train,5,0,1,266204 +neg,NEG-C008055,COc1cc(CC(Oc2ccc3ccc(=O)oc3c2)C(=O)O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1O,train,5,0,1,377697 +neg,NEG-C008058,COc1cc(CC2COC(c3ccc(O)c(O)c3)C2CO)ccc1O,train,5,0,1,261013 +neg,NEG-C008061,COc1cc(CCC(=O)CC(=O)CCc2ccc(O)c(OC)c2)ccc1O,train,5,0,1,319129 +neg,NEG-C008062,COc1cc(CCC(=O)CC(O)CCc2ccc(O)c(OC)c2)ccc1O,train,5,0,1,322501 +neg,NEG-C008066,COc1cc(CCC(=O)N[C@@H](Cc2ccccc2)C(=O)O)on1,train,5,0,1,517927 +neg,NEG-C008068,COc1cc(CCC(O)CC(O)CCc2ccc(O)c(OC)c2)ccc1O,train,5,0,1,324975 +neg,NEG-C008070,COc1cc(CCCOC(=O)CCc2ccc(O)cc2)ccc1O,train,5,0,1,260913 +neg,NEG-C008071,COc1cc(CCO[C@@H]2O[C@H](CO[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](OC(=O)/C=C/c3ccc(O)c(O)c3)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2O)ccc1O,train,6,0,1,416147 +neg,NEG-C008072,COc1cc(CCc2cc(NC(=O)c3ccc(N4C[C@@H](C)N[C@@H](C)C4)cc3)n[nH]2)cc(OC)c1,train,5,0,1,388593 +neg,NEG-C008076,COc1cc(CNC(=O)c2cnc(-c3ccccc3)nc2-c2ccncc2)cc(OC)c1,train,5,0,1,374499 +neg,NEG-C008077,COc1cc(CNC(=O)c2n[nH]c3c2C[C@H](C)O[C@@H]3C)cc(Cl)c1OC,train,8,0,1,223397 +neg,NEG-C008079,COc1cc(CNc2nn[nH]n2)cc(Br)c1OC,train,8,0,1,2286 +neg,NEG-C008080,COc1cc(CNc2nn[nH]n2)ccc1OCc1cccs1,train,8,0,1,64494 +neg,NEG-C008082,COc1cc(CS(=O)(=O)c2nc3ccccc3n2CC(=O)N2CC(C)OC(C)C2)cc(OC)c1,train,8,0,1,369445 +neg,NEG-C008085,COc1cc(C[C@@]2(O)C(=O)OC[C@@H]2Cc2ccc(OC)c(OC)c2)ccc1O,train,5,0,1,319177 +neg,NEG-C008086,COc1cc(C[C@H]2COC(=O)[C@@H]2Cc2ccc(O)c(OC)c2)ccc1O,train,5,0,1,288388 +neg,NEG-C008088,COc1cc(Cl)c(/C=N/NC(=O)CN2CCOCC2)cc1OC,train,1,0,1,105268 +neg,NEG-C008089,COc1cc(Cl)c(/C=N/NC(=O)c2ccncc2)cc1OC,train,8,0,1,86899 +neg,NEG-C008090,COc1cc(Cl)c(C)cc1NC(=O)Cn1c(=O)n(CCc2ccccc2)c(=O)c2nccnc21,train,5,0,1,493568 +neg,NEG-C008091,COc1cc(Cl)c(F)c(C(=O)O)c1,train,4,0,1,437245 +neg,NEG-C008092,COc1cc(Cl)c(NS(=O)(=O)c2cc(-c3cc(C(F)(F)F)on3)cs2)c(OC)c1,train,8,0,1,116886 +neg,NEG-C008093,COc1cc(Cl)cc(C(=O)NCCc2cnn(-c3ccccc3)n2)c1,train,5,0,1,205839 +neg,NEG-C008095,COc1cc(Cl)cc(C(=O)NCCc2nc(-c3ccccn3)cs2)c1,train,2,0,1,203268 +neg,NEG-C008097,COc1cc(Cl)cc2c1OC=CC(C(=O)Nc1ccc(NC(C)=O)cc1)=C2,train,5,0,1,276177 +neg,NEG-C008098,COc1cc(Cl)ccc1C(=O)N1CCc2nc[nH]c2C1,train,5,0,1,509542 +neg,NEG-C008100,COc1cc(Cl)ccc1C(=O)NCCn1cnc2ccsc2c1=O,train,3,0,1,515874 +neg,NEG-C008101,COc1cc(Cl)ccc1S(=O)(=O)NC[C@H](O)C(=O)O,train,8,0,1,2457 +neg,NEG-C008102,COc1cc(F)c(F)c(Nc2ccc(I)cc2F)c1NS(=O)(=O)C1(C[C@H](O)CO)CC1,train,5,0,1,251682 +neg,NEG-C008103,COc1cc(F)cc(CNC(=O)N2CCC3(C2)C(=O)Nc2ccccc23)c1,train,8,0,1,281879 +neg,NEG-C008104,COc1cc(F)cc(CNC(=O)N2CCN(C3CC3)C(=O)C2)c1,train,4,0,1,518957 +neg,NEG-C008105,COc1cc(F)cc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3ccc(-c4nc(NC5CCOCC5)ncc4Cl)cc3C2=O)c1,train,4,0,1,402590 +neg,NEG-C008108,COc1cc(F)ccc1-c1ncnc(Nc2cccc(C[S@@](C)(=N)=O)c2)n1,train,5,0,1,472689 +neg,NEG-C008109,COc1cc(F)ccc1-c1ncnc(Nc2cccc(C[S@](C)(=N)=O)c2)n1,train,5,0,1,472699 +neg,NEG-C008112,COc1cc(N2CCC(N)CC2)ccc1Nc1ncc(Cl)c(-c2c[nH]c3ccccc23)n1,train,3,0,1,366259 +neg,NEG-C008116,COc1cc(N2CCN(C(=O)Nc3cccc(C(F)(F)F)c3)CC2)nc(OC)n1,train,8,0,1,216598 +neg,NEG-C008117,COc1cc(N2CCN(C(=O)c3cc(O)ccc3Cl)CC2)ncn1,train,8,0,1,517083 +neg,NEG-C008118,COc1cc(N2CCN(c3ccc(C#N)cn3)CC2=O)ccn1,train,5,0,1,461855 +neg,NEG-C008119,COc1cc(N2CCN(c3ncnc4cc(C)[nH]c34)CC2)ncn1,train,8,0,1,518844 +neg,NEG-C008125,COc1cc(NC(=O)C2CCCN(c3ncnc4sccc34)C2)ncn1,train,5,0,1,468203 +neg,NEG-C008126,COc1cc(NC(=O)C2CCCN(c3nnc4ccc(Cl)cn34)C2)cc(OC)c1OC,train,8,0,1,316935 +neg,NEG-C008127,COc1cc(NC(=O)C2CCN(S(=O)(=O)c3cn(C(C)C)cn3)CC2)cc(OC)c1,train,8,0,1,540600 +neg,NEG-C008128,COc1cc(NC(=O)CCC2CCCC2)cc(-n2cnnn2)c1,train,16,0,1,146514 +neg,NEG-C008129,COc1cc(NC(=O)CCCO)c(OC)cc1Cl,train,5,0,1,28994 +neg,NEG-C008130,COc1cc(NC(=O)CCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)c(Cl)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12,train,5,0,1,499529 +neg,NEG-C008131,COc1cc(NC(=O)CN2CCCCCC2=O)ccc1C(=O)O,train,8,0,1,143009 +neg,NEG-C008132,COc1cc(NC(=O)COc2cc3oc(=O)c(C)c(C)c3cc2Cl)cc(OC)c1OC,train,8,0,1,333555 +neg,NEG-C008133,COc1cc(NC(=O)COc2cccc(C)c2)ccc1N1CCCCC1=O,train,1,0,1,317809 +neg,NEG-C008136,COc1cc(NC(=O)CSc2nnc(-c3ccoc3C)o2)cc(OC)c1,train,8,0,1,168261 +neg,NEG-C008138,COc1cc(NC(=O)Cn2c(=O)n(-c3ccc(F)cc3)c3ncccc32)cc(OC)c1,train,8,0,1,330316 +neg,NEG-C008139,COc1cc(NC(=O)Cn2c3ccc(Cl)cc3c(=O)n2C(C)(C)C)cc(OC)c1OC,train,4,0,1,340486 +neg,NEG-C008140,COc1cc(NC(=O)Cn2cnc(C(C)C)cc2=O)cc(OC)c1,train,8,0,1,183930 +neg,NEG-C008142,COc1cc(NC(=O)N2CCC(O)CC(C)(C)C2)ccn1,train,5,0,1,112374 +neg,NEG-C008144,COc1cc(NC(=O)N2CCN(C3CCOCC3)C[C@H]2C)ccn1,train,5,0,1,195887 +neg,NEG-C008145,COc1cc(NC(=O)N2CCN(c3ccncc3)CC2)ccc1Cl,train,8,0,1,174154 +neg,NEG-C008146,COc1cc(NC(=O)N2CCc3c(nc4cc(-c5ccccc5)[nH]n4c3=O)C2)cc(OC)c1,train,8,0,1,364955 +neg,NEG-C008148,COc1cc(NC(=O)NC2CN(C3CCOCC3)C2)cc(OC)c1,train,5,0,1,194664 +neg,NEG-C008149,COc1cc(NC(=O)NCC(c2cccnc2)c2c[nH]c3ccccc23)cc(OC)c1OC,train,5,0,1,377483 +neg,NEG-C008150,COc1cc(NC(=O)NCc2ccccc2-c2ccsc2)cc(OC)c1,train,5,0,1,282538 +neg,NEG-C008151,COc1cc(NC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c(C(=O)O)cc1OC,train,8,0,1,311472 +neg,NEG-C008152,COc1cc(NC(=O)Nc2c(C)nc(N(C)C)nc2C)cc(OC)c1,train,8,0,1,191423 +neg,NEG-C008154,COc1cc(NC(=O)Nc2cccc(-c3ccc(N4CCOCC4)nn3)c2)cc(OC)c1,train,5,0,1,355271 +neg,NEG-C008155,COc1cc(NC(=O)Nc2cccc(CNC(=O)O[C@H]3CCOC3)c2)ccc1-c1cnco1,train,5,0,1,492343 +neg,NEG-C008156,COc1cc(NC(=O)[C@@H](N)CCCN=C(N)N)cc2ccccc12,train,5,0,1,191206 +neg,NEG-C008160,COc1cc(NC(=O)c2cccc(Br)c2)ccc1N1CCCC1=O,train,8,0,1,528277 +neg,NEG-C008162,COc1cc(NC(=O)c2cccnc2)ccc1NC(=O)C(C)C,train,8,0,1,175601 +neg,NEG-C008164,COc1cc(NC(=O)c2nn(-c3ccc(C)cc3)c(=O)cc2OC)cc(OC)c1,train,8,0,1,486911 +neg,NEG-C008165,COc1cc(NC(=S)NC2CCCCCC2)c(OC)cc1Cl,train,5,0,1,464183 +neg,NEG-C008166,COc1cc(NC(=S)NCC(C)C)c(OC)cc1Cl,train,8,0,1,49859 +neg,NEG-C008167,COc1cc(NC(=S)NCCc2ccc(F)cc2)cc(OC)c1,train,8,0,1,468571 +neg,NEG-C008169,COc1cc(NC2=NS(=O)(=O)c3ccccc32)c(OC)cc1NC(=O)c1ccccc1,train,8,0,1,330671 +neg,NEG-C008170,COc1cc(NCC(O)CS(=O)(=O)O)cc(OC)c1,train,5,0,1,18372 +neg,NEG-C008172,COc1cc(NS(=O)(=O)c2c(C)c(C)cc(C)c2C)cc(OC)c1,train,4,0,1,475976 +neg,NEG-C008174,COc1cc(NS(=O)(=O)c2cc(F)ccc2C)ccc1C(=O)O,train,8,0,1,87825 +neg,NEG-C008175,COc1cc(NS(=O)(=O)c2ccc(-c3c(C)noc3C)cc2)cc(OC)c1OC,train,8,0,1,287351 +neg,NEG-C008176,COc1cc(NS(=O)(=O)c2ccc(C(=O)O)c(Cl)c2)nn1C,train,5,0,1,23501 +neg,NEG-C008179,COc1cc(NS(=O)(=O)c2ccc3c(c2)CCCC(=O)N3)cc(OC)c1,train,8,0,1,218050 +neg,NEG-C008180,COc1cc(NS(=O)(=O)c2ccc3c(c2)OCCO3)ccc1N1CCCCC1=O,train,4,0,1,287364 +neg,NEG-C008181,COc1cc(NS(=O)(=O)c2ccc3ccccc3c2)ccc1N1CCCC1=O,train,7,0,1,541695 +neg,NEG-C008182,COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccccc12,train,29,0,1,307222 +neg,NEG-C008183,COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl,train,12,0,1,386666 +neg,NEG-C008184,COc1cc(Nc2cc(C3CCC3)nc(C)n2)cc(OC)c1OC,train,5,0,1,228274 +neg,NEG-C008187,COc1cc(Nc2nc3c(s2)CCCC3c2ccccc2)ccc1-n1cnc(C)c1,train,3,0,1,548868 +neg,NEG-C008188,COc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(NC(=O)c3ccc(C)c(OC)c3)cc2)cc(OC)c1,train,4,0,1,408550 +neg,NEG-C008189,COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)N(COP(=O)(O)O)C(=O)C(C)(C)O4)n2)cc(OC)c1OC,train,40,0,1,355624 +neg,NEG-C008190,COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)NC(=O)C(C)(C)O4)n2)cc(OC)c1OC,train,5,0,1,490130 +neg,NEG-C008193,COc1cc(O)c(C(=O)/C=C/c2ccc(O)cc2)c(OC)c1,train,8,0,1,467146 +neg,NEG-C008194,COc1cc(O)c(C(=O)/C=C/c2ccccc2)c(O)c1,train,8,0,1,121997 +neg,NEG-C008195,COc1cc(O)c(C(=O)CCc2ccc(O)cc2)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1,train,5,0,1,341481 +neg,NEG-C008196,COc1cc(O)c(C(=O)Nc2nc(C(=O)NCCN(C(C)C)C(C)C)cs2)cc1OC,train,13,0,1,325864 +neg,NEG-C008197,COc1cc(O)c(C(=O)O)c(-c2c(C)cc(C(=O)O)oc2=O)c1,train,5,0,1,84834 +neg,NEG-C008199,COc1cc(O)c(C(=O)O)c(/C=C/c2ccccc2)c1,train,5,0,1,121938 +neg,NEG-C008200,COc1cc(O)c(C(=O)O)c(CCc2ccccc2)c1,train,8,0,1,129010 +neg,NEG-C008201,COc1cc(O)c(C(=O)c2c(C)cc(O)cc2OC)c(O)c1Cl,train,5,0,1,122893 +neg,NEG-C008203,COc1cc(O)c(C(=O)c2ccccc2)cc1S(=O)(=O)O,train,6,0,1,58502 +neg,NEG-C008204,COc1cc(O)c(C(CO)C(O)CO)c2oc3cccc(O)c3c(=O)c12,train,8,0,1,212188 +neg,NEG-C008205,COc1cc(O)c(CC=C(C)C)c(O)c1C(=O)/C=C/c1ccc(O)cc1,train,8,0,1,314707 +neg,NEG-C008206,COc1cc(O)c(CC=C(C)C)c(O)c1C(=O)C=Cc1ccc(O)cc1,train,8,0,1,314751 +neg,NEG-C008207,COc1cc(O)c(CC=C(C)C)c2c1C(=O)CC(c1ccc(O)cc1)O2,train,8,0,1,314743 +neg,NEG-C008208,COc1cc(O)c(CC=C(C)C)c2c1C(=O)C[C@@H](c1ccc(O)cc1)O2,train,8,0,1,314671 +neg,NEG-C008210,COc1cc(O)c(CCO)c2c1C(=O)C[C@@H](C)O2,train,5,0,1,46285 +neg,NEG-C008211,COc1cc(O)c(Cc2ccccc2O)c(O)c1C(=O)/C=C/c1ccccc1,train,8,0,1,349522 +neg,NEG-C008212,COc1cc(O)c(O)c(OC)c1C(=O)/C=C/c1ccccc1,train,3,0,1,467172 +neg,NEG-C008215,COc1cc(O)c2c(=O)c(O)c(-c3ccc(O)c(O)c3)oc2c1,train,8,0,1,118105 +neg,NEG-C008216,COc1cc(O)c2c(=O)c(O)c(-c3ccc(O)cc3)oc2c1,train,8,0,1,461111 +neg,NEG-C008218,COc1cc(O)c2c(=O)c(OC)c(-c3ccc(OC)c(O)c3)oc2c1,train,5,0,1,205374 +neg,NEG-C008219,COc1cc(O)c2c(=O)c(OC3OC(CO)C(O)C(O)C3O)c(-c3ccc(O)c(O)c3)oc2c1,train,8,0,1,335009 +neg,NEG-C008221,COc1cc(O)c2c(=O)c(OC3OC(CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H]4O)C(O)C(O)C3O)c(-c3ccc(O)cc3)oc2c1,train,4,0,1,414042 +neg,NEG-C008222,COc1cc(O)c2c(=O)c(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(-c3ccc(O)c(O)c3)oc2c1OC(C)=O,train,8,0,1,365969 +neg,NEG-C008223,COc1cc(O)c2c(=O)c(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(-c3ccc(O)c(O)c3)oc2c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,train,5,0,1,399513 +neg,NEG-C008224,COc1cc(O)c2c(=O)c(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(-c3ccc(O)cc3)oc2c1O,train,5,0,1,334857 +neg,NEG-C008226,COc1cc(O)c2c(=O)c(O[C@@H]3O[C@@H](CO)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(-c3ccc(O)cc3)oc2c1,train,8,0,1,552272 +neg,NEG-C008228,COc1cc(O)c2c(=O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)c(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)oc2c1,train,4,0,1,554766 +neg,NEG-C008229,COc1cc(O)c2c(=O)c(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(-c3ccc(OC)c(O)c3)oc2c1,train,8,0,1,403292 +neg,NEG-C008231,COc1cc(O)c2c(=O)c3c(O)ccc(O)c3oc2c1,train,8,0,1,453267 +neg,NEG-C008232,COc1cc(O)c2c(=O)c3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc(O)c3oc2c1,train,8,0,1,283761 +neg,NEG-C008233,COc1cc(O)c2c(=O)c3cc(O)ccc3oc2c1,train,5,0,1,55864 +neg,NEG-C008234,COc1cc(O)c2c(=O)cc(-c3ccc(O)c(OC)c3)oc2c1,train,8,0,1,160612 +neg,NEG-C008235,COc1cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1,train,8,0,1,117973 +neg,NEG-C008237,COc1cc(O)c2c(=O)cc(-c3cccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3O)oc2c1OC,train,5,0,1,354151 +neg,NEG-C008239,COc1cc(O)c2c(=O)oc(CC(O)CC(C)O)cc2c1,train,5,0,1,101667 +neg,NEG-C008240,COc1cc(O)c2c(=O)oc3cc(O)cc(C)c3c2c1,train,8,0,1,84693 +neg,NEG-C008241,COc1cc(O)c2c(c1)C(=O)c1cc(CO)cc(O)c1C2=O,train,5,0,1,461048 +neg,NEG-C008248,COc1cc(O)c2c(c1)O[C@H](c1cc(O)cc(O)c1)CC2=O,train,8,0,1,122186 +neg,NEG-C008249,COc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)CC2=O,train,8,0,1,122233 +neg,NEG-C008250,COc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](OC(C)=O)C2=O,train,5,0,1,205425 +neg,NEG-C008252,COc1cc(O)c2c(c1)oc(=O)c1c3cc(O)c(O)cc3oc21,train,8,0,1,116079 +neg,NEG-C008253,COc1cc(O)cc(/C=C/c2ccc(O)cc2)c1,train,4,0,1,456716 +neg,NEG-C008254,COc1cc(O)cc(/C=C/c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)c1,train,3,0,1,319204 +neg,NEG-C008255,COc1cc(O)cc(/C=C/c2cccc(O)c2)c1,train,5,0,1,456698 +neg,NEG-C008256,COc1cc(O)cc(C)c1C(=O)OC1C(CO)OC(OC2C(O)C(O)C(O)C(O)C2O)C(O)C1O,train,8,0,1,326123 +neg,NEG-C008257,COc1cc(O)cc(C)c1C(=O)OC1C(CO)OC(n2ccc(=O)[nH]c2=O)C1OC(C)=O,train,5,0,1,286772 +neg,NEG-C008258,COc1cc(O)cc(C)c1C(=O)O[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O,train,8,0,1,218150 +neg,NEG-C008260,COc1cc(O)cc(C)c1C(=O)O[C@H]1[C@@H](OC(C)=O)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1CO,train,8,0,1,286777 +neg,NEG-C008261,COc1cc(O)cc(CCc2ccc(OC)c(O)c2)c1,train,5,0,1,462832 +neg,NEG-C008263,COc1cc(O)cc(CCc2ccccc2O)c1,train,5,0,1,94680 +neg,NEG-C008264,COc1cc(O)cc(O)c1C(=O)/C=C/c1ccc(O)cc1,train,8,0,1,122126 +neg,NEG-C008265,COc1cc(O)cc(O)c1C(=O)/C=C/c1ccccc1,train,21,0,1,121879 +neg,NEG-C008266,COc1cc(O)cc(O)c1C(C)=O,train,8,0,1,439843 +neg,NEG-C008267,COc1cc(O)cc(O)c1CCC(=O)c1ccc(O)cc1,train,8,0,1,129053 +neg,NEG-C008269,COc1cc(O)cc2c1C(=O)C[C@@H](c1ccccc1)O2,train,8,0,1,121892 +neg,NEG-C008270,COc1cc(O)cc2c1cc([N+](=O)[O-])c1c(C(=O)O)cc3c(c12)OCO3,train,5,0,1,465514 +neg,NEG-C008271,COc1cc(O)cc2cc3c(c(O)c12)C(=O)CC(C)(O)O3,train,5,0,1,88901 +neg,NEG-C008272,COc1cc(O)cc2oc(-c3ccc(O)c(O)c3)c(O)c(=O)c12,train,8,0,1,118167 +neg,NEG-C008273,COc1cc(O)cc2oc3cc(O)ccc3c(=O)c12,train,5,0,1,55849 +neg,NEG-C008274,COc1cc(O)cc2occ(-c3ccc(O)cc3O)c(=O)c12,train,5,0,1,461033 +neg,NEG-C008276,COc1cc(O)ccc1C(=O)/C=C/c1ccc(O)cc1,train,13,0,2,121943 +neg,NEG-C008277,COc1cc(O)ccc1CCC(=O)c1ccc(O)cc1,train,8,0,1,129023 +neg,NEG-C008278,COc1cc(OC(F)F)ccc1-c1cnc2c(S(N)(=O)=O)c(C)nn2c1,train,5,0,1,456465 +neg,NEG-C008279,COc1cc(OC)c(-c2coc3cc(OC4OC(CO)C(O)C(O)C4O)c(OC)c(O)c3c2=O)cc1O,train,5,0,1,367682 +neg,NEG-C008280,COc1cc(OC)c(/C=C/S(=O)(=O)Cc2ccc(OC)c(O)c2)c(OC)c1,train,4,0,1,261063 +neg,NEG-C008281,COc1cc(OC)c(/C=C/S(=O)(=O)Cc2ccc(OC)c(OP(=O)(O)O)c2)c(OC)c1,train,8,0,1,263600 +neg,NEG-C008282,COc1cc(OC)c(C2N=C(N)Nc3nc4ccccc4n32)cc1OC,train,5,0,1,529762 +neg,NEG-C008283,COc1cc(OC)c(CCC(=O)c2ccc(O)cc2)c(OC)c1,train,8,0,1,219880 +neg,NEG-C008285,COc1cc(OC)c(NC(=O)Nc2ccc3nc(N4CCN(C)CC4)cc(C)c3c2)cc1Cl,train,8,0,1,368502 +neg,NEG-C008286,COc1cc(OC)c(NC(=O)c2[nH]c(C)c(S(=O)(=O)N3CCCC3)c2C)cc1Cl,train,4,0,1,263701 +neg,NEG-C008287,COc1cc(OC)c(OC)cc1/C=N/NC(=O)Cc1cccs1,train,5,0,1,135197 +neg,NEG-C008289,COc1cc(OC)c2[nH]c(C(=O)O)cc2c1,train,5,0,1,12286 +neg,NEG-C008290,COc1cc(OC)c2c(=O)c(C(=O)c3ccccc3)c[nH]c2c1,train,8,0,1,527638 +neg,NEG-C008292,COc1cc(OC)c2c(=O)cc(CC(O)CCCCC(=O)O)oc2c1,train,5,0,1,226663 +neg,NEG-C008293,COc1cc(OC)c2c(=O)cc(CCC(=O)O)oc2c1,train,5,0,1,62493 +neg,NEG-C008294,COc1cc(OC)c2c(=O)oc(CC(O)C(=O)O)cc2c1,train,5,0,1,62513 +neg,NEG-C008295,COc1cc(OC)c2c(C)c(CC(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)c(=O)oc2c1,train,8,0,1,375843 +neg,NEG-C008296,COc1cc(OC)c2c(C)c(CC(=O)Nc3ccc(Cn4cncn4)cc3)c(=O)oc2c1,train,5,0,1,351404 +neg,NEG-C008297,COc1cc(OC)cc(-c2cccc(NC(=O)C3CCN(c4cnccn4)CC3)n2)c1,train,8,0,1,355154 +neg,NEG-C008298,COc1cc(OC)cc(-c2nc3c4ccccc4[nH]c(=O)n3n2)c1,train,5,0,1,522047 +neg,NEG-C008299,COc1cc(OC)cc(-n2c(N)c(-c3nc4ccccc4n3C)c3nc4ccccc4nc32)c1,train,5,0,1,383727 +neg,NEG-C008300,COc1cc(OC)cc(-n2nnc(-c3nsc(Nc4ccccc4OC)n3)c2C)c1,train,5,0,1,283649 +neg,NEG-C008301,COc1cc(OC)cc(C(=O)N2CCC3(C2)NC(=O)NC3=O)c1,train,5,0,1,97033 +neg,NEG-C008302,COc1cc(OC)cc(C(=O)N2CCCC3(C2)Nc2cccnc2N=C3NC2CCCC2)c1,train,5,0,1,380867 +neg,NEG-C008303,COc1cc(OC)cc(C(=O)N2CCc3nc4cc[nH]n4c(=O)c3C2)c1,train,8,0,1,211740 +neg,NEG-C008304,COc1cc(OC)cc(C(=O)N2C[C@H]3C[C@@H]2CC3NS(=O)(=O)c2cccs2)c1,train,6,0,1,259423 +neg,NEG-C008305,COc1cc(OC)cc(C(=O)NCC2(O)CCc3ccccc3C2)c1,train,5,0,1,291348 +neg,NEG-C008307,COc1cc(OC)cc(C(=O)NCCCNC(=O)c2ccco2)c1,train,8,0,1,180545 +neg,NEG-C008311,COc1cc(OC)cc(C(=O)NCCn2ncc3c(NCCc4ccccc4)ncnc32)c1,train,5,0,1,367597 +neg,NEG-C008312,COc1cc(OC)cc(C(=O)NCc2ccc(-c3ccoc3)nc2)c1,train,5,0,1,246571 +neg,NEG-C008313,COc1cc(OC)cc(C(=O)NCc2cncc(-c3ccco3)c2)c1,train,8,0,1,246543 +neg,NEG-C008315,COc1cc(OC)cc(C(=O)Nc2ccc(-n3c(C)nc4ccccc4c3=O)cc2C)c1,train,6,0,1,375130 +neg,NEG-C008316,COc1cc(OC)cc(C(=O)Nc2ccc(Cl)c(-c3nc4ccc(N(C)C)cc4[nH]3)c2)c1,train,3,0,1,364314 +neg,NEG-C008320,COc1cc(OC)cc(C(=O)Nc2ccc3c(c2)oc2ccccc23)c1,train,6,0,1,304649 +neg,NEG-C008321,COc1cc(OC)cc(C(=O)Nc2ccc3sccc3c2)c1,train,5,0,1,466239 +neg,NEG-C008322,COc1cc(OC)cc(C(=O)Nc2cccc3nc(C)ccc23)c1,train,5,0,1,246321 +neg,NEG-C008323,COc1cc(OC)cc(C(C(=O)O)N2CCCC(c3nc(C)no3)C2)c1,train,5,0,1,475833 +neg,NEG-C008324,COc1cc(OC)cc(C(C(=O)O)N2CCn3ncnc3C2)c1,train,5,0,1,100993 +neg,NEG-C008326,COc1cc(OC)cc(N2CCN(C(=O)Nc3nc4cc(F)ccc4nc3OC)CC2)c1,train,4,0,1,545349 +neg,NEG-C008327,COc1cc(OC)nc(O[C@H](C(=O)O)C(OC)(c2ccccc2)c2ccccc2)n1,train,5,0,1,334372 +neg,NEG-C008328,COc1cc(OC2OC(COC3OCC(O)(CO)C3O)C(O)C(O)C2O)c2c(-c3ccc(O)c(O)c3)cc(=O)oc2c1,train,6,0,1,393475 +neg,NEG-C008329,COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(CCC(=O)OC[C@H]2O[C@@H](Oc3cc(OC)c(C4OC(=O)C(C)(O)C4O)cc3CCC(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)cc1C1OC(=O)C(C)(O)C1O,train,6,0,1,420716 +neg,NEG-C008330,COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(-c3ccc(O)c(O)c3)cc(=O)oc2c1,train,8,0,1,334877 +neg,NEG-C008332,COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(c1)C(=O)c1cc(C)cc(O)c1C2=O,train,4,0,1,489953 +neg,NEG-C008333,COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2cc(C)c(C(C)=O)c(O)c12,train,4,0,1,294264 +neg,NEG-C008335,COc1cc(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c2c(O)c3c(=O)cc(C)oc3cc2c1,train,8,0,1,387532 +neg,NEG-C008336,COc1cc(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c2c(O)c(C(C)=O)c(C)cc2c1,train,8,0,1,388928 +neg,NEG-C008338,COc1cc(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c2c(O)c3c(=O)oc(C)cc3cc2c1,train,8,0,1,394890 +neg,NEG-C008339,COc1cc(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c2c(O)c(C(C)=O)c(C)cc2c1,train,4,0,1,411505 +neg,NEG-C008340,COc1cc(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c2c(O)c(C(C)=O)c(C)cc2c1,train,4,0,1,418326 +neg,NEG-C008342,COc1cc(O[C@@H]2O[C@H](CO[C@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,train,5,0,1,481056 +neg,NEG-C008344,COc1cc(S(=O)(=O)NC(C)C2CCOC2)c(Cl)cc1C(=O)O,train,5,0,1,71009 +neg,NEG-C008345,COc1cc(S(=O)(=O)NC(C)c2ccc(-n3ccnc3)cc2)c(OC)cc1C,train,5,0,1,289962 +neg,NEG-C008346,COc1cc(S(=O)(=O)NC2CCCOC2)cc(C(=O)O)c1OC,train,8,0,1,74985 +neg,NEG-C008348,COc1cc(S(=O)(=O)Nc2ccsc2)cc(C(=O)O)c1OC,train,8,0,1,40841 +neg,NEG-C008350,COc1cc(S(=O)(=O)Nc2nccs2)ccc1Cl,train,6,0,1,447586 +neg,NEG-C008351,COc1cc(S(=O)(=O)O)ccc1O,train,18,0,1,434066 +neg,NEG-C008352,COc1cc(S(C)(=O)=O)ccc1Nc1nc2ccc(-c3ccc(NC(=O)[C@H](C)c4ccc(F)cc4)cc3)cn2n1,train,5,0,1,401869 +neg,NEG-C008354,COc1cc([C@@H]2C[C@H]2C(=O)O)ccc1F,train,8,0,1,11549 +neg,NEG-C008355,COc1cc([C@@H]2OC[C@@H]3[C@H]2CO[C@H]3c2cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc(OC)c1O,train,8,0,1,400296 +neg,NEG-C008356,COc1cc([C@@H]2OC[C@@H]3[C@H]2CO[C@H]3c2cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)c(OC)c2)cc(OC)c1O,train,5,0,1,413306 +neg,NEG-C008357,COc1cc([C@@H]2Oc3c(O)cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)cc3[C@H]2CO)ccc1O,train,8,0,1,494706 +neg,NEG-C008358,COc1cc([C@@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)ccc3O[C@H]2CO)ccc1O,train,8,0,1,494792 +neg,NEG-C008359,COc1cc([C@@H]2Oc3ccc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)cc3O[C@H]2CO)ccc1O,train,8,0,1,494776 +neg,NEG-C008360,COc1cc([C@@H]2[C@H]3CO[C@@]4(O)C(=O)[C@@H]2C=C([C@H]2Oc5cc(O)cc(O)c5C(=O)[C@@H]2O)[C@@H]34)ccc1O,train,8,0,1,494784 +neg,NEG-C008361,COc1cc([C@@H]2c3c(cc(OC)c(O)c3OC)C=C(C(=O)NCCc3ccc(O)cc3)[C@H]2C(=O)NCCc2ccc(O)cc2)cc(OC)c1O,train,4,0,1,417757 +neg,NEG-C008362,COc1cc([C@@H]2c3cc4c(cc3[C@@H](O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O,train,4,0,1,309821 +neg,NEG-C008363,COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OP(=O)(O)O,train,10,0,1,403081 +neg,NEG-C008364,COc1cc([C@@H]2c3cc4c(cc3[C@H](O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O,train,5,0,1,309809 +neg,NEG-C008365,COc1cc([C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc(OC)c1O,train,7,0,1,400281 +neg,NEG-C008366,COc1cc([C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)ccc1O,train,5,0,1,496167 +neg,NEG-C008368,COc1cc([C@H]2OC[C@](O)(Cc3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c3)[C@@H]2CO)ccc1O,train,5,0,1,551651 +neg,NEG-C008369,COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)ccc3O[C@@H]2CO)ccc1O,train,24,0,1,494690 +neg,NEG-C008370,COc1cc([C@H]2Oc3ccc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)cc3O[C@@H]2CO)ccc1O,train,8,0,1,494763 +neg,NEG-C008371,COc1cc([C@H]2c3cc(O)c(OC)cc3C[C@@H](CO)[C@@H]2CO)ccc1O,train,2,0,1,294063 +neg,NEG-C008372,COc1cc([C@H]2c3cc(O)c(OC)cc3C[C@@](O)(CO)[C@@H]2CO)ccc1O,train,5,0,1,294109 +neg,NEG-C008374,COc1cc2[nH]c(=O)cc(C(F)(F)F)c2cc1OC,train,5,0,1,21827 +neg,NEG-C008375,COc1cc2[nH]c(C)c(-c3ccc(Oc4ccc(OC(F)(F)F)cc4)cc3)c(=O)c2cc1Cl,train,5,0,1,548429 +neg,NEG-C008378,COc1cc2c(=O)c(-c3ccc(O)cc3)coc2cc1O,train,5,0,1,117960 +neg,NEG-C008379,COc1cc2c(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)cc3oc2cc1O,train,8,0,1,283769 +neg,NEG-C008381,COc1cc2c(=O)c3c(O)c([C@@H]4O[C@H](CO[C@@H]5OC[C@](O)(CO)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)c(O)cc3oc2cc1O,train,8,0,1,495165 +neg,NEG-C008382,COc1cc2c(C(=O)O)c[nH]c2cc1Cl,train,5,0,1,7725 +neg,NEG-C008383,COc1cc2c(C)c(CC(=O)N3CCOCC3)c(=O)oc2c(C=O)c1O,train,5,0,1,215868 +neg,NEG-C008384,COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCCN1CCCCC1,train,2,0,1,409578 +neg,NEG-C008385,COc1cc2c(NC3CCN(C(C)C)CC3)nc(N3CCC(F)(F)CC3)nc2cc1OCCCN1CCCC1,train,2,0,1,404410 +neg,NEG-C008386,COc1cc2c(N[C@H](C)c3ccccn3)c(C(N)=O)cnc2cc1Cl,train,4,0,1,205877 +neg,NEG-C008388,COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC1CCN(C)CC1,train,13,0,1,336992 +neg,NEG-C008389,COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCCn1ccnn1,train,8,0,1,240747 +neg,NEG-C008390,COc1cc2c(Nc3ccc(Cl)c(Cl)c3F)ncnc2cc1OCC1C[C@@H]2CN(C)C[C@@H]2C1,train,5,0,1,366051 +neg,NEG-C008394,COc1cc2c(c(O)c1CO)C(=O)CCC2O,train,5,0,1,27205 +neg,NEG-C008395,COc1cc2c(c(O)c1Cl)C(=O)OC(C)C2O,train,5,0,1,11258 +neg,NEG-C008396,COc1cc2c(c(O)c1OC)C(=O)c1c(cc(C)c(O)c1OC)C2=O,train,5,0,1,205384 +neg,NEG-C008397,COc1cc2c(c(O)c1OC)c(=O)c1cccc(O)c1n2C,train,8,0,1,125282 +neg,NEG-C008400,COc1cc2c(c(OC)c1CC=C(C)C)C[C@H](c1ccc(O)cc1O)CO2,train,8,0,1,341659 +neg,NEG-C008401,COc1cc2c(c(OC)c1O)C(c1ccc(O)cc1)C1C(=O)OC3C(COC(=O)C1=C2)OC(CO)(OC1OC(COC(=O)/C=C/c2ccc(OC4OC(C)C(O)C(O)C4O)cc2)C(O)C(O)C1O)C3O,train,4,0,1,423189 +neg,NEG-C008403,COc1cc2c(c(OC)c1OC)C(=O)c1c(cc(C)c(O)c1OC)C2=O,train,5,0,1,247871 +neg,NEG-C008404,COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3cc(C4CC4)nn3C)c12,train,5,0,1,366810 +neg,NEG-C008405,COc1cc2c(cc1C(=O)NCCc1c[nH]c3ccccc13)OCCCO2,train,5,0,1,542199 +neg,NEG-C008406,COc1cc2c(cc1CC=C(C)C)C(=O)C[C@@H](c1ccc(O)cc1)O2,train,10,0,1,487081 +neg,NEG-C008407,COc1cc2c(cc1CNc1n[nH]c(C)c1C#N)OCO2,train,8,0,1,62014 +neg,NEG-C008408,COc1cc2c(cc1F)CCC2NC(=O)Cn1c(C)nc2ccccc2c1=O,train,8,0,1,308180 +neg,NEG-C008409,COc1cc2c(cc1I)ncc1[nH]c(=O)n([C@H](C)c3ccccn3)c12,train,16,0,2,201961 +neg,NEG-C008411,COc1cc2c(cc1NS(=O)(=O)N1CCCCC1)oc1ccccc12,train,3,0,1,217993 +neg,NEG-C008412,COc1cc2c(cc1NS(=O)(=O)c1ccc(Br)cc1C)n(C)c(=O)n2C,train,8,0,1,169837 +neg,NEG-C008413,COc1cc2c(cc1O)C(c1ccc(O)c(O)c1)C(C)C(C)C2,train,8,0,1,480007 +neg,NEG-C008414,COc1cc2c(cc1O)C1(C)CCC(O)C(C)(C)C1CC2=O,train,4,0,1,232596 +neg,NEG-C008416,COc1cc2c(cc1O)O[C@H](c1ccccc1)[C@@H](O)C2=O,train,8,0,1,122087 +neg,NEG-C008419,COc1cc2c(cc1OC)-c1[nH]nc(Nc3cccc(F)c3)c1C2,train,13,0,1,472123 +neg,NEG-C008421,COc1cc2c(cc1OC)C(CC(=O)O)NCC2,train,5,0,1,47901 +neg,NEG-C008422,COc1cc2c(cc1OC)C(NC(=O)c1cc(C(C)C)[nH]n1)CC2,train,5,0,1,228323 +neg,NEG-C008423,COc1cc2c(cc1OC)C(NC(=O)c1n[nH]c3c1CCC3)CC2,train,8,0,1,221148 +neg,NEG-C008425,COc1cc2c(cc1OC)C(c1ccc(F)cc1)N(C(=O)N[C@@H](Cc1ccccc1)C(=O)O)CC2,train,5,0,1,496824 +neg,NEG-C008426,COc1cc2c(cc1OC)C(c1ccccc1)N(C(=O)N[C@H](Cc1ccccc1)C(=O)O)CC2,train,8,0,1,392376 +neg,NEG-C008427,COc1cc2c(cc1OC)C1(O)C(=O)c3c(O)cc(O)c(CC=C(C)C)c3OC1CO2,train,5,0,1,547130 +neg,NEG-C008428,COc1cc2c(cc1OC)C1CCCCC1OC2c1cccc(NS(C)(=O)=O)c1,train,6,0,1,342768 +neg,NEG-C008429,COc1cc2c(cc1OC)CC(=O)N(CCC(=O)NC(c1nc3ccccc3[nH]1)C(C)C)C=C2,train,6,0,1,387286 +neg,NEG-C008430,COc1cc2c(cc1OC)CN(C(=O)CCc1c[nH]c3ccccc13)C(C(=O)O)C2,train,5,0,1,353606 +neg,NEG-C008431,COc1cc2c(cc1OC)CN(C(=O)CSc1nc(C)cc(C(F)(F)F)c1C#N)CC2,train,5,0,1,308021 +neg,NEG-C008433,COc1cc2c(cc1OC)CN(C(=O)Nc1cc(C)nn1C)CC2,train,5,0,1,188367 +neg,NEG-C008436,COc1cc2c(cc1OC)CN(CCc1ccc(-n3nnc(-c4cc(OC)c(OC)cc4NC(=O)c4cc(=O)c5ccccc5o4)n3)cc1)CC2,train,3,0,1,417681 +neg,NEG-C008437,COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cc(OC)c(OC)cc3NC(=O)c3cnc4ccccc4c3)cc1)CC2,train,12,0,1,417703 +neg,NEG-C008438,COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cccc4c(=O)c5cccc(OC)c5[nH]c34)cc1)CC2,train,10,0,1,413697 +neg,NEG-C008440,COc1cc2c3c(cc4ccccc4c3c1O)NC2=O,train,4,0,1,116748 +neg,NEG-C008441,COc1cc2cc(C(=O)CCC(=O)O)sc2cc1OC,train,5,0,1,62483 +neg,NEG-C008442,COc1cc2cc(C(=O)NCCn3cccc3)[nH]c2cc1OC,train,4,0,1,175640 +neg,NEG-C008443,COc1cc2cc(C(=O)N[C@H](C(=O)O)c3ccccc3)[nH]c2c(OC)c1OC,train,5,0,1,282709 +neg,NEG-C008444,COc1cc2cc(C(=O)O)[nH]c2cc1OC,train,5,0,1,12301 +neg,NEG-C008445,COc1cc2cc(Oc3ccc4ccc(=O)oc4c3)c(=O)oc2cc1O,train,4,0,1,238797 +neg,NEG-C008446,COc1cc2cc(Oc3ccc4ccc(=O)oc4c3)c(=O)oc2cc1OC1OC(COC(=O)CC(C)(O)CC(=O)O)C(O)C(O)C1O,train,8,0,1,408641 +neg,NEG-C008447,COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCC(C)(C)S)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2,train,4,0,1,418285 +neg,NEG-C008448,COc1cc2ccc(=O)oc2c(OC)c1O,train,5,0,1,11001 +neg,NEG-C008449,COc1cc2ccc(=O)oc2c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O,train,10,0,1,136199 +neg,NEG-C008451,COc1cc2nc(C(=O)N3CCCCC3)cc(Nc3ccc(F)c(F)c3)c2cc1OC,train,8,0,1,351967 +neg,NEG-C008452,COc1cc2nc(C)nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)c2cc1O[C@H]1CCOC1,train,5,0,1,354489 +neg,NEG-C008453,COc1cc2nc(CN3CCCC(n4ccnc4)C3)[nH]c(=O)c2cc1OC,train,4,0,1,262952 +neg,NEG-C008454,COc1cc2nc(N(C)CCCNC(=O)C3CCCO3)nc(N)c2cc1OC,train,15,0,1,270666 +neg,NEG-C008455,COc1cc2nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc(N)c2cc1OC,train,5,0,1,492485 +neg,NEG-C008457,COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC,train,2,0,1,257430 +neg,NEG-C008459,COc1cc2nc(O)c3c(C)nc(C)c(C(=O)O)c3c2cc1OC,train,13,0,2,164851 +neg,NEG-C008460,COc1cc2ncc(C#N)c(N3CCC(C(=O)Nc4cccc(Cl)c4)CC3)c2cc1OC,train,8,0,1,364349 +neg,NEG-C008461,COc1cc2nccc(Nc3cccc(Oc4ccccc4)c3)c2cc1OC,train,5,0,1,349149 +neg,NEG-C008462,COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1OC,train,29,0,1,397673 +neg,NEG-C008463,COc1cc2nccc(Oc3ccc(NC(=O)Cc4ccc(Cl)c(C(F)(F)F)c4)cc3)c2cc1OC,train,14,0,1,383214 +neg,NEG-C008465,COc1cc2nccc(Oc3ccc(NC(=O)Nc4cc(C)on4)c(Cl)c3)c2cc1OC,train,20,0,1,330002 +neg,NEG-C008470,COc1cc2ncnc(Nc3cc(Br)c(O)c(Br)c3)c2cc1OC,train,5,0,1,118201 +neg,NEG-C008472,COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCCCC1,train,10,0,1,366061 +neg,NEG-C008473,COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1O,train,8,0,1,82176 +neg,NEG-C008474,COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1,train,25,0,1,490239 +neg,NEG-C008475,COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCN1CC2(CC2)C2(C1)OCCO2,train,7,0,1,376940 +neg,NEG-C008476,COc1cc2ncnc(Nc3ccc(O)c(Br)c3)c2cc1OC,train,8,0,1,461387 +neg,NEG-C008477,COc1cc2ncnc(Nc3ccc(O)cc3)c2cc1OC,train,5,0,1,124329 +neg,NEG-C008480,COc1cc2ncnc(Nc3cccc(Br)c3)c2cc1OC,train,12,0,1,119741 +neg,NEG-C008481,COc1cc2ncnc(Nc3cccc(Cl)c3)c2cc1OC,train,8,0,1,515828 +neg,NEG-C008482,COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC(=O)N1CCN(C)C[C@H]1C,train,5,0,1,335278 +neg,NEG-C008483,COc1cc2ncnc(Nc3cccc(O)c3)c2cc1OC,train,5,0,1,124320 +neg,NEG-C008484,COc1cc2ncnc(Nc3ccccc3)c2cc1OC,train,8,0,1,123971 +neg,NEG-C008485,COc1cc2ncnc(Oc3ccc(CC(=O)Nc4cnn(C(C)C)c4)cc3)c2cc1OC,train,5,0,1,366742 +neg,NEG-C008486,COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C(F)(F)F)on4)c3)c2cc1OC,train,8,0,1,548675 +neg,NEG-C008487,COc1cc2oc(-c3ccc(O)c(O)c3)c(OC)c(=O)c2c(O)c1OC,train,8,0,1,205440 +neg,NEG-C008489,COc1cc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c(O)c1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,train,4,0,1,334927 +neg,NEG-C008490,COc1cc2oc(-c3ccc(O)cc3)cc(=O)c2c(O)c1OC,train,8,0,1,160530 +neg,NEG-C008491,COc1cc2oc(-c3ccc(O)cc3)cc(=O)c2c(O)c1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,train,5,0,1,489963 +neg,NEG-C008492,COc1cc2oc(-c3ccc(O)cc3)cc(=O)c2c(O)c1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,train,5,0,1,399372 +neg,NEG-C008493,COc1cc2oc(-c3ccc(O)cc3O)cc2c(OC)c1CC=C(C)C,train,5,0,1,314720 +neg,NEG-C008494,COc1cc2oc(=O)c(CC(=O)NC3C=CS(=O)(=O)C3)c(C)c2cc1Cl,train,8,0,1,466366 +neg,NEG-C008495,COc1cc2oc(=O)c(CC(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)c(C)c2cc1OC,train,8,0,1,375867 +neg,NEG-C008496,COc1cc2oc(=O)cc(C)c2cc1CCC(=O)N[C@@H](CCCNC(N)=O)C(=O)O,train,5,0,1,295273 +neg,NEG-C008497,COc1cc2oc3c(c(=O)c2c(C(=O)O)c1O)COC(C)=C3,train,5,0,1,512263 +neg,NEG-C008501,COc1cc2onc(C)c2cc1NS(=O)(=O)c1cc(Br)ccc1OC,train,5,0,1,122362 +neg,NEG-C008503,COc1cc[nH]c(=O)c1C#N,train,5,0,1,501383 +neg,NEG-C008506,COc1ccc(-c2[nH]ncc2C(=O)NCCn2cccc2)cc1,train,8,0,1,172163 +neg,NEG-C008508,COc1ccc(-c2c(C)nn3c2NC(=O)CCC3=O)cc1S(=O)(=O)N1CCOCC1,train,8,0,1,260586 +neg,NEG-C008509,COc1ccc(-c2c(C)noc2NC(C)=O)cc1S(=O)(=O)N(C)c1ccc(C)cc1,train,8,0,1,316003 +neg,NEG-C008510,COc1ccc(-c2c(C)noc2NC(C)=O)cc1S(=O)(=O)N1CCc2ccccc21,train,8,0,1,311430 +neg,NEG-C008512,COc1ccc(-c2c(C)noc2NC(C)=O)cc1S(=O)(=O)NCCC1=CCCCC1,train,8,0,1,323232 +neg,NEG-C008513,COc1ccc(-c2c(NC(=O)CN3CCC(C)CC3)oc3ccccc3c2=O)cc1OC,train,5,0,1,378783 +neg,NEG-C008514,COc1ccc(-c2c(NC(=O)c3cccs3)n(-c3ccccc3)nc(C)c2=O)cc1,train,8,0,1,348603 +neg,NEG-C008516,COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O)c(OC)c3o2)cc1,train,4,0,1,205314 +neg,NEG-C008517,COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O)cc3o2)cc1,train,4,0,1,160607 +neg,NEG-C008519,COc1ccc(-c2cc(=O)c3c(O)c(OC)c(OC)cc3o2)cc1O,train,5,0,1,205304 +neg,NEG-C008522,COc1ccc(-c2cc(=O)c3c(O)cc(O)c(-c4cc(-c5cc(=O)c6c(O)cc(O)cc6o5)ccc4OC)c3o2)cc1,train,8,0,1,410055 +neg,NEG-C008523,COc1ccc(-c2cc(=O)c3c(O)cc(O)c(-c4cc(-c5cc(=O)c6c(O)cc(OC)cc6o5)ccc4OC)c3o2)cc1,train,8,0,1,412207 +neg,NEG-C008525,COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1,train,8,0,1,117935 +neg,NEG-C008526,COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1-c1c(O)cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc12,train,8,0,1,408126 +neg,NEG-C008527,COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1O,train,8,0,1,460959 +neg,NEG-C008528,COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1OC,train,5,0,1,160539 +neg,NEG-C008529,COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1Oc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1,train,8,0,1,408107 +neg,NEG-C008531,COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)cc3o2)cc1O,train,6,0,1,399470 +neg,NEG-C008533,COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1O,train,16,0,1,399377 +neg,NEG-C008535,COc1ccc(-c2cc(C(=O)N/N=C(\C)c3ccc(C)o3)c3ccccc3n2)c(OC)c1,train,5,0,1,375101 +neg,NEG-C008536,COc1ccc(-c2cc(C(=O)N3CCN(C(=O)c4cccc(O)c4)CC3)sc2C)cc1,train,5,0,1,365502 +neg,NEG-C008537,COc1ccc(-c2cc(C(=O)N[C@@H](CCSC)C(=O)O)c3ccccc3n2)cc1OC,train,5,0,1,492253 +neg,NEG-C008538,COc1ccc(-c2cc(C(=O)Nc3cnn(C)c3)n(C)n2)cc1,train,8,0,1,131813 +neg,NEG-C008539,COc1ccc(-c2cc(C(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1F,train,13,0,1,159287 +neg,NEG-C008542,COc1ccc(-c2cc(N3CCCC(C(=O)O)C3)ncn2)cc1,train,8,0,1,175564 +neg,NEG-C008543,COc1ccc(-c2cc(Nc3ccnc(N4CCOCC4)n3)on2)cc1,train,8,0,1,529746 +neg,NEG-C008544,COc1ccc(-c2cc3c(=O)n(CC(=O)Nc4cc(Cl)ccc4OC)ccn3n2)cc1,train,4,0,1,329959 +neg,NEG-C008545,COc1ccc(-c2cc3c(C)nc(N)nc3n(C3CCC(OCCO)CC3)c2=O)cn1,train,4,0,1,342527 +neg,NEG-C008549,COc1ccc(-c2cc3nc4c(c(=O)n3[nH]2)CN(C(=O)CC(C)C)CC4)cc1,train,5,0,1,318429 +neg,NEG-C008550,COc1ccc(-c2cc3nc4c(c(=O)n3[nH]2)CN(C(=O)NCc2cccc(F)c2)CC4)cc1,train,8,0,1,363628 +neg,NEG-C008551,COc1ccc(-c2cc3nc4c(c(=O)n3[nH]2)CN(C(=O)c2n[nH]c3c2CCCC3)CC4)cc1,train,5,0,1,493791 +neg,NEG-C008552,COc1ccc(-c2cc3nc4c(c(=O)n3[nH]2)CN(S(=O)(=O)c2ccccc2)CC4)cc1,train,8,0,1,332002 +neg,NEG-C008553,COc1ccc(-c2cc3nccn3c(Nc3ncccc3C(N)=O)n2)cc1OC,train,5,0,1,278599 +neg,NEG-C008554,COc1ccc(-c2cc3nccn3c(Nc3ncccc3CO)n2)cc1OC,train,8,0,1,280628 +neg,NEG-C008555,COc1ccc(-c2cc3ncnc(NNC(=S)NCC4CCCO4)c3s2)cc1,train,8,0,1,257300 +neg,NEG-C008556,COc1ccc(-c2ccc(/C=N/NC(=O)CNc3ccccc3)o2)cc1Cl,train,8,0,1,537603 +neg,NEG-C008557,COc1ccc(-c2ccc(=O)n(CC(=O)N[C@@H](Cc3ccccc3)C(=O)O)n2)cc1OC,train,8,0,1,352578 +neg,NEG-C008558,COc1ccc(-c2ccc(=O)n(CCCC(=O)Nc3ccc(F)c(C(F)(F)F)c3)n2)cc1,train,8,0,1,544631 +neg,NEG-C008559,COc1ccc(-c2ccc(=O)n(CCCC(=O)Nc3cccc(Cl)c3C)n2)cc1OC,train,8,0,1,353164 +neg,NEG-C008560,COc1ccc(-c2ccc(=O)n(CCNC(=O)Nc3ccccc3Cl)n2)cc1OC,train,5,0,1,310332 +neg,NEG-C008562,COc1ccc(-c2ccc(C(=O)O)o2)c(NC(=S)NC(=O)c2ccccc2C)c1,train,8,0,1,485831 +neg,NEG-C008563,COc1ccc(-c2ccc(C)c(NS(=O)(=O)c3ccc(OC)c(F)c3)c2)nn1,train,8,0,1,245731 +neg,NEG-C008564,COc1ccc(-c2ccc(CNc3n[nH]c(C)n3)o2)cc1Cl,train,5,0,1,89517 +neg,NEG-C008565,COc1ccc(-c2ccc(N3CCN(C(=O)Nc4cc(OC)cc(OC)c4)CC3)nn2)cc1,train,8,0,1,549191 +neg,NEG-C008566,COc1ccc(-c2ccc(S(=O)(=O)N3CC(S(=O)(=O)Cc4ccco4)C3)cc2)cc1,train,1,0,1,312036 +neg,NEG-C008567,COc1ccc(-c2ccc(S(=O)(=O)NC(C)C)cc2)c(S(=O)(=O)NC(C)C)c1,train,5,0,1,268589 +neg,NEG-C008568,COc1ccc(-c2cccc(C(=O)N(C)C)c2)cc1S(=O)(=O)Nc1cccc(NCCNC(=O)c2cccc(C)c2)c1,train,4,0,1,410518 +neg,NEG-C008569,COc1ccc(-c2ccccc2)cc1NS(=O)(=O)c1cc(Cl)cc(Cl)c1O,train,8,0,1,239782 +neg,NEG-C008570,COc1ccc(-c2cn(CC(=O)NC3CCCCCC3)nn2)cn1,train,8,0,1,191090 +neg,NEG-C008571,COc1ccc(-c2cn(CC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)c(=O)cn2)cc1,train,4,0,1,364054 +neg,NEG-C008572,COc1ccc(-c2cn3c(CC(=O)Nc4ccc(OC)c(Cl)c4)csc3n2)cc1,train,8,0,1,304880 +neg,NEG-C008573,COc1ccc(-c2cnc(S(=O)(=O)CC(=O)Nc3cccc(Cl)c3)n2C)cc1,train,5,0,1,478372 +neg,NEG-C008574,COc1ccc(-c2cnc(SCCNC(=O)C(C)(C)C)[nH]2)cc1,train,8,0,1,189804 +neg,NEG-C008575,COc1ccc(-c2cncc(C(=O)NCC3CCS(=O)(=O)CC3)c2)cc1,train,5,0,1,479818 +neg,NEG-C008577,COc1ccc(-c2coc3c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)ccc3c2=O)cc1,train,4,0,1,335222 +neg,NEG-C008578,COc1ccc(-c2coc3cc(O)c(OC)c(O)c3c2=O)cc1,train,4,0,1,160602 +neg,NEG-C008579,COc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1,train,7,0,1,117965 +neg,NEG-C008581,COc1ccc(-c2coc3cc(O)cc(OC)c3c2=O)cc1OC,train,16,0,2,205256 +neg,NEG-C008582,COc1ccc(-c2coc3cc(O)ccc3c2=O)cc1,train,5,0,1,117868 +neg,NEG-C008584,COc1ccc(-c2coc3cc(O)ccc3c2=O)cc1S(=O)(=O)O,train,5,0,1,118186 +neg,NEG-C008585,COc1ccc(-c2coc3cc(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O)cc(O)c3c2=O)cc1,train,3,0,1,399291 +neg,NEG-C008586,COc1ccc(-c2coc3cc(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c(O)c3c2=O)cc1,train,3,0,1,399478 +neg,NEG-C008588,COc1ccc(-c2csc(NC(=O)Nc3ccccc3)n2)cc1,train,8,0,1,162177 +neg,NEG-C008589,COc1ccc(-c2csc(NC(=O)[C@H](Cc3c[nH]c4ccccc34)NS(=O)(=O)c3ccc(C)cc3)n2)cc1,train,5,0,1,398127 +neg,NEG-C008590,COc1ccc(-c2csc3[nH]c(=S)n(-c4ccccc4)c(=O)c23)cc1,train,8,0,1,239449 +neg,NEG-C008591,COc1ccc(-c2csc3nc(CNc4ccccc4C)[nH]c(=O)c23)cc1,train,5,0,1,307133 +neg,NEG-C008592,COc1ccc(-c2n[nH]c(C)c2-c2ccccc2OC)c(O)c1,train,4,0,1,210281 +neg,NEG-C008593,COc1ccc(-c2n[nH]c(C)c2CC(=O)NCCc2c[nH]c3ccc(OC)cc23)cc1,train,5,0,1,367325 +neg,NEG-C008594,COc1ccc(-c2n[nH]c(C)c2CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1,train,8,0,1,365727 +neg,NEG-C008595,COc1ccc(-c2n[nH]c3c2cnc2ccc(OC)cc23)cc1,train,3,0,1,527544 +neg,NEG-C008596,COc1ccc(-c2nc(C)c(C(=O)N[C@@H](CC(C)C)C(=O)O)s2)cc1OC,train,8,0,1,264530 +neg,NEG-C008597,COc1ccc(-c2nc(C)c(C(=O)O)s2)cc1,train,5,0,1,23254 +neg,NEG-C008598,COc1ccc(-c2nc(C)c(CCNC(=O)c3cccc(Cl)c3)s2)cc1OC,train,5,0,1,310139 +neg,NEG-C008600,COc1ccc(-c2nc(CC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)cs2)cc1,train,5,0,1,350064 +neg,NEG-C008601,COc1ccc(-c2nc(CC(=O)N[C@@H](Cc3ccccc3)C(=O)O)cs2)cc1OC,train,5,0,1,334338 +neg,NEG-C008603,COc1ccc(-c2nc(N3CCOCC3)c3sc(CN(C)c4ncc(C(=O)NO)cn4)cc3n2)cn1,train,4,0,1,354124 +neg,NEG-C008604,COc1ccc(-c2nc(NC(=O)CS(=O)(=O)c3ccc(C)cc3)sc2C)cc1,train,8,0,1,482414 +neg,NEG-C008605,COc1ccc(-c2nc(NC(=O)CSc3ccccc3)sc2CCC(=O)O)cc1,train,8,0,1,308805 +neg,NEG-C008606,COc1ccc(-c2nc(SCC(Cc3ccccc3)OC)n[nH]2)cc1,train,8,0,1,256161 +neg,NEG-C008607,COc1ccc(-c2nc3ccc(-c4nc5ccc(N6CCN(C)CC6)cc5[nH]4)cc3[nH]2)cc1,train,5,0,1,385523 +neg,NEG-C008608,COc1ccc(-c2nc3ccc(-c4nc5ccc(N6CCN(C)CC6)cc5[nH]4)cc3[nH]2)cc1OC,train,5,0,1,392500 +neg,NEG-C008611,COc1ccc(-c2ncc(C(=O)Nc3ccc(OC)cc3OC)c(-c3ccncc3)n2)cc1,train,3,0,1,374542 +neg,NEG-C008613,COc1ccc(-c2ncnc(N3CC(N(C)S(=O)(=O)c4c(C)n[nH]c4C)C3)c2F)cc1,train,5,0,1,289188 +neg,NEG-C008615,COc1ccc(-c2nnc(-c3cc(S(=O)(=O)NCc4cccnc4)ccc3Cl)o2)cc1,train,5,0,1,541272 +neg,NEG-C008616,COc1ccc(-c2nnc(-c3ccc(C)c(S(=O)(=O)Nc4ccc(Cl)cn4)c3)o2)cc1OC,train,8,0,1,330044 +neg,NEG-C008617,COc1ccc(-c2nnc(COc3ccc(NC(=O)c4cccnc4Cl)cc3)o2)cc1,train,6,0,1,328523 +neg,NEG-C008618,COc1ccc(-c2nnc(COc3ccc(NC(=O)c4n[nH]c5c4CCCC5)cc3)o2)cc1,train,8,0,1,364942 +neg,NEG-C008619,COc1ccc(-c2nnc(CSc3nc4cc(C(=O)NC5CC5)ccc4s3)o2)cc1OC,train,8,0,1,332018 +neg,NEG-C008623,COc1ccc(-c2nnc3sc(-c4cnoc4C)nn23)cc1,train,8,0,1,508922 +neg,NEG-C008624,COc1ccc(-c2noc(-c3ccc(NC(=O)c4cc(F)cc(F)c4)cc3O)n2)cn1,train,8,0,1,302593 +neg,NEG-C008625,COc1ccc(-c2oc3c(CC=C(C)C)c(O)cc(O)c3c(=O)c2O)cc1,train,8,0,1,486628 +neg,NEG-C008628,COc1ccc(-c2oc3c(CC=C(C)C)c(O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,train,8,0,1,412839 +neg,NEG-C008630,COc1ccc(-c2oc3c(OC)c(O)cc(O)c3c(=O)c2O)cc1,train,5,0,1,160725 +neg,NEG-C008631,COc1ccc(-c2oc3cc(O)c(OC)c(O)c3c(=O)c2OC)cc1O,train,5,0,1,205430 +neg,NEG-C008632,COc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2O)cc1,train,8,0,1,460976 +neg,NEG-C008633,COc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2O)cc1O,train,8,0,1,118151 +neg,NEG-C008634,COc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2OC)cc1,train,8,0,1,160620 +neg,NEG-C008635,COc1ccc(-c2oc3cc(OC)c(OC)c(O)c3c(=O)c2OC)cc1O,train,8,0,1,247913 +neg,NEG-C008636,COc1ccc(-c2oc3cc(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,train,8,0,1,399437 +neg,NEG-C008637,COc1ccc(-c2sc(NC(=O)C3CCCC3)nc2C)cc1S(=O)(=O)Nc1ccc(O)cc1,train,5,0,1,492442 +neg,NEG-C008638,COc1ccc(-n2c(C)c([N+](=O)[O-])c3ccc(O)cc32)cc1,train,7,0,1,121216 +neg,NEG-C008639,COc1ccc(-n2c(C)nc3ccc(NC(=O)CNC(=O)c4ccccc4)cc3c2=O)cc1,train,5,0,1,374566 +neg,NEG-C008640,COc1ccc(-n2c(C)nc3ccc(NC(=O)Nc4cc(F)ccc4F)cc3c2=O)cc1,train,8,0,1,348055 +neg,NEG-C008643,COc1ccc(-n2nccn2)c(C(=O)N2CCC[C@@]2(C)c2nc3c(C)c(Cl)ccc3[nH]2)c1,train,5,0,1,351937 +neg,NEG-C008644,COc1ccc(-n2nnnc2-c2c[nH]c3c(C)c(C)ccc23)cc1,train,8,0,1,528768 +neg,NEG-C008647,COc1ccc(/C(C)=N/NC(=S)Nc2cccc(C)c2)cc1,train,4,0,1,176594 +neg,NEG-C008648,COc1ccc(/C(CC2OC(=O)c3ccccc32)=N/NC(N)=O)cc1,train,5,0,1,207573 +neg,NEG-C008649,COc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1OC,train,32,0,1,208357 +neg,NEG-C008650,COc1ccc(/C=C/C(=O)O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1,train,5,0,1,144644 +neg,NEG-C008652,COc1ccc(/C=C/C(=O)OC[C@H]2O[C@@H](OC(CCc3ccc(O)c(O)c3)CC(=O)CCc3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)cc1OC,train,5,0,1,499120 +neg,NEG-C008658,COc1ccc(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O)(C(=O)O)C[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)cc1O,train,8,0,1,550979 +neg,NEG-C008659,COc1ccc(/C=C/C(=O)c2ccc(O)cc2)c(OC)c1,train,8,0,1,165855 +neg,NEG-C008660,COc1ccc(/C=C/c2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])cc1OC,train,4,0,1,453711 +neg,NEG-C008662,COc1ccc(/C=C/c2cc(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1O,train,5,0,1,319214 +neg,NEG-C008663,COc1ccc(/C=C2\CN(C)C/C(=C\c3c[nH]c4ccccc34)C2=O)cc1OC,train,5,0,1,365321 +neg,NEG-C008665,COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1OP(=O)(O)O,train,8,0,1,223198 +neg,NEG-C008667,COc1ccc(/C=N/NC(=O)CCc2nc3ccccc3[nH]2)cc1,train,8,0,1,472958 +neg,NEG-C008668,COc1ccc(/C=N/NC(=O)CNC(=O)c2ccncc2)cc1,train,8,0,1,128272 +neg,NEG-C008669,COc1ccc(/C=N/NC(=O)CSc2nnnn2-c2ccc(Cl)cc2)c(OC)c1OC,train,5,0,1,248513 +neg,NEG-C008671,COc1ccc(/C=N/NC(=O)c2cc(C(C)(C)C)[nH]n2)cc1,train,8,0,1,519429 +neg,NEG-C008672,COc1ccc(/C=N/NC(=O)c2cccnc2)cc1COc1ccccc1,train,8,0,1,541525 +neg,NEG-C008674,COc1ccc(/C=N/NC(=O)c2sc(N)nc2C)cc1OC,train,5,0,1,67300 +neg,NEG-C008675,COc1ccc(/C=N/NC2=NC(=O)C(C)(C)S2)cc1OC,train,5,0,1,69200 +neg,NEG-C008678,COc1ccc(Br)c(C(=O)NCC(O)(c2ccsc2)c2cccs2)c1,train,5,0,1,527709 +neg,NEG-C008679,COc1ccc(Br)c(C(=O)NCC(O)c2ccc(-c3ccco3)cc2)c1,train,5,0,1,481718 +neg,NEG-C008680,COc1ccc(Br)c(C(=O)NCC(OCCO)c2ccc(C)cc2)c1,train,3,0,1,257918 +neg,NEG-C008681,COc1ccc(Br)c(C(=O)NCC2(O)CSCCSC2)c1,train,5,0,1,70677 +neg,NEG-C008683,COc1ccc(Br)cc1S(=O)(=O)NC(=O)/C=C/c1ccccc1Cc1ccc2ccccc2c1,train,5,0,1,390776 +neg,NEG-C008684,COc1ccc(C(=O)/C=C/c2ccc(O)cc2)c(O)c1CC=C(C)C,train,8,0,1,487159 +neg,NEG-C008687,COc1ccc(C(=O)CC2(O)C(=O)Nc3c(Cl)ccc(Cl)c32)cc1,train,5,0,1,157189 +neg,NEG-C008688,COc1ccc(C(=O)CC2OC(=O)c3ccccc32)cc1OC,train,3,0,1,528192 +neg,NEG-C008689,COc1ccc(C(=O)CCC(=O)O)c2ccccc12,train,5,0,1,88705 +neg,NEG-C008690,COc1ccc(C(=O)CCNc2ccc3c(c2)OC(C)C(=O)N3)cc1OC,train,5,0,1,483446 +neg,NEG-C008691,COc1ccc(C(=O)CS(=O)(=O)c2ccc(Br)c3ccccc23)cc1OC,train,5,0,1,276066 +neg,NEG-C008694,COc1ccc(C(=O)N2CCCC2)cc1NC(=O)N[C@H]1c2ccccc2C[C@H]1O,train,5,0,1,339636 +neg,NEG-C008696,COc1ccc(C(=O)N2CCOC(C(=O)O)C2)cn1,train,8,0,1,26824 +neg,NEG-C008697,COc1ccc(C(=O)N2CCSCC2c2nn[nH]n2)cc1,train,8,0,1,43821 +neg,NEG-C008700,COc1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)NC2CCCCC2)cc1Br,train,5,0,1,337023 +neg,NEG-C008702,COc1ccc(C(=O)NC(CC(C)C)C(=O)O)cc1,train,5,0,1,74684 +neg,NEG-C008703,COc1ccc(C(=O)NC(CCSC)C(=O)O)cc1,train,5,0,1,48162 +neg,NEG-C008704,COc1ccc(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)cc1,train,5,0,1,246518 +neg,NEG-C008705,COc1ccc(C(=O)NC(Cc2ccccc2)C(=O)O)cc1,train,5,0,1,467650 +neg,NEG-C008706,COc1ccc(C(=O)NC(Cc2cnc[nH]2)C(=O)O)cc1,train,5,0,1,64267 +neg,NEG-C008707,COc1ccc(C(=O)NC2(C(=O)O)Cc3ccccc3C2)cc1OCCc1cccc(C)c1,train,8,0,1,392086 +neg,NEG-C008713,COc1ccc(C(=O)NCC(C)(O)c2cccs2)cc1F,train,8,0,1,93158 +neg,NEG-C008714,COc1ccc(C(=O)NCC(O)(c2ccccc2)C2CC2)cc1F,train,8,0,1,479480 +neg,NEG-C008715,COc1ccc(C(=O)NCC(O)(c2ccoc2)c2ccco2)cc1,train,8,0,1,208427 +neg,NEG-C008716,COc1ccc(C(=O)NCC(c2ccc(OC)cc2)c2c[nH]c3ccccc23)cc1,train,5,0,1,375596 +neg,NEG-C008717,COc1ccc(C(=O)NCC(c2ccccc2)c2c[nH]c3ccccc23)cc1,train,5,0,1,363693 +neg,NEG-C008718,COc1ccc(C(=O)NCC(c2cccs2)n2cccn2)cc1F,train,5,0,1,522640 +neg,NEG-C008719,COc1ccc(C(=O)NCC2(C)CC(NC(=O)c3ccc(OC)cc3)CC(C)(C)C2)cc1,train,5,0,1,551565 +neg,NEG-C008720,COc1ccc(C(=O)NCC2(O)CCCc3occc32)cc1F,train,8,0,1,467920 +neg,NEG-C008721,COc1ccc(C(=O)NCCC(=O)NC(CCSC)C(=O)O)cc1OC,train,8,0,1,193122 +neg,NEG-C008722,COc1ccc(C(=O)NCCCC(=O)NC(Cc2ccccc2)C(=O)O)cc1,train,5,0,1,317975 +neg,NEG-C008723,COc1ccc(C(=O)NCCc2nnc3ccc(SCc4ccc(Cl)cc4Cl)nn23)cc1,train,4,0,1,329846 +neg,NEG-C008725,COc1ccc(C(=O)NCc2ccc(OC)c(C(=O)O)c2)cn1,train,5,0,1,127688 +neg,NEG-C008726,COc1ccc(C(=O)NCc2ccnc(-c3cccs3)c2)cn1,train,5,0,1,162190 +neg,NEG-C008728,COc1ccc(C(=O)NN(c2ccccc2)c2ccccc2)cc1,train,5,0,1,481832 +neg,NEG-C008729,COc1ccc(C(=O)NN2C(=O)C3C4c5ccccc5C(C)(c5ccccc54)C3C2=O)cc1,train,5,0,1,390858 +neg,NEG-C008731,COc1ccc(C(=O)NS(=O)(=O)C2CCCCC2)c(C)c1,train,5,0,1,109563 +neg,NEG-C008732,COc1ccc(C(=O)N[C@H](CC(C)C)C(=O)O)cc1,train,8,0,1,74618 +neg,NEG-C008733,COc1ccc(C(=O)Nc2ccc(-n3c(C)nc4ncccc4c3=O)cc2C)cc1OC,train,8,0,1,364026 +neg,NEG-C008734,COc1ccc(C(=O)Nc2ccc(F)c(-n3nnnc3C)c2)c2ccccc12,train,8,0,1,275342 +neg,NEG-C008735,COc1ccc(C(=O)Nc2cccc(-c3nn[nH]n3)c2)c(F)c1,train,16,0,1,83836 +neg,NEG-C008736,COc1ccc(C(=O)Nc2cccnc2)cc1COc1ccccc1Br,train,8,0,1,275999 +neg,NEG-C008738,COc1ccc(C(=O)Nc2nnc(Cc3ccc(C)cc3C)o2)cc1,train,5,0,1,533606 +neg,NEG-C008740,COc1ccc(C(=O)O)c(NS(=O)(=O)c2ccoc2)c1,train,5,0,1,23337 +neg,NEG-C008741,COc1ccc(C(=O)O)c(NS(=O)(=O)c2cn(C)nc2C)c1,train,8,0,1,43746 +neg,NEG-C008742,COc1ccc(C(=O)O)c(O)c1,train,8,0,1,438631 +neg,NEG-C008743,COc1ccc(C(=O)O)c(O)c1O,train,8,0,1,438705 +neg,NEG-C008744,COc1ccc(C(=O)O)c(O)c1OC,train,5,0,1,439866 +neg,NEG-C008746,COc1ccc(C(=O)O)cc1NS(=O)(=O)CCc1ccccc1,train,8,0,1,132967 +neg,NEG-C008750,COc1ccc(C(=O)O)cc1S(=O)(=O)Nc1cc(C(F)(F)F)ccc1N1CCCCC1,train,5,0,1,284220 +neg,NEG-C008751,COc1ccc(C(=O)OC2C=COC=C3C2N2C(=O)C4(OC)SSSSC2(C(=O)N4C)C3O)cc1Oc1cc(C=O)ccc1O,train,7,0,1,397741 +neg,NEG-C008752,COc1ccc(C(=O)O[C@H]2C=COC=C3C=C4C(=O)N(C)C(=O)C(=O)N4[C@@H]32)cc1Oc1cc(C=O)ccc1O,train,5,0,1,390612 +neg,NEG-C008753,COc1ccc(C(=O)O[C@H]2C=COC=C3[C@@H](O)C45SSSS[C@@H](C(=O)N4[C@@H]32)N(C)C5=O)cc1Oc1cc(C=O)ccc1O,train,1,0,1,390834 +neg,NEG-C008754,COc1ccc(C(=O)c2c[nH]c3cc(F)c(F)cc3c2=O)cc1,train,16,0,1,465471 +neg,NEG-C008755,COc1ccc(C(=O)c2ccccc2-c2ccc3c(c2)S(=O)(=O)Cc2cc(C(=O)NCc4ccc(C)cc4)sc2-3)cc1,train,5,0,1,413627 +neg,NEG-C008756,COc1ccc(C(=O)c2cn(C(C)C)c3ncnc(N)c23)cc1NC(=O)Nc1ccc(Cl)cc1Cl,train,8,0,1,363404 +neg,NEG-C008757,COc1ccc(C(=O)c2oc3cc(NC(=O)c4ccncc4)ccc3c2C)cc1,train,5,0,1,348207 +neg,NEG-C008758,COc1ccc(C(C)(C)C)cc1NC(=O)c1cc(C(F)(F)F)nn1C,train,5,0,1,524368 +neg,NEG-C008759,COc1ccc(C(C)(C)C)cc1S(=O)(=O)Nc1cccnc1,train,3,0,1,142622 +neg,NEG-C008760,COc1ccc(C(C)=O)c(OC2OC(COC3OCC(O)(CO)C3O)C(O)C(O)C2O)c1,train,3,0,1,540659 +neg,NEG-C008761,COc1ccc(C(C)NC(=O)C2CCN(c3cnc4nccnc4c3)CC2)cc1OC,train,4,0,1,357186 +neg,NEG-C008762,COc1ccc(C(C)NC(=O)c2c(C(=O)O)cnn2C)cc1F,train,8,0,1,457233 +neg,NEG-C008763,COc1ccc(C(C)NC(=O)c2c[nH]c(=O)cc2OC)cc1F,train,5,0,1,517181 +neg,NEG-C008764,COc1ccc(C(C)NC(=O)c2ccc3ncsc3c2)cc1OC,train,8,0,1,210416 +neg,NEG-C008765,COc1ccc(C(C)NCc2ccc(C(=O)O)o2)cc1F,train,5,0,1,93189 +neg,NEG-C008768,COc1ccc(C(CC(=O)O)NC(=O)c2ccco2)cc1OC,train,8,0,1,132993 +neg,NEG-C008769,COc1ccc(C(CCO)NC(=O)c2cc3c(s2)CCOC3)cc1,train,5,0,1,223033 +neg,NEG-C008772,COc1ccc(C(CNC(=O)COc2ccc(C)cc2)c2c[nH]c3ccccc23)cc1,train,5,0,1,385073 +neg,NEG-C008773,COc1ccc(C(CNC(=O)COc2ccc(F)cc2)c2c[nH]c3ccccc23)cc1,train,5,0,1,374975 +neg,NEG-C008775,COc1ccc(C(CNC(=O)COc2ccccc2)c2c[nH]c3ccccc23)cc1,train,5,0,1,375583 +neg,NEG-C008776,COc1ccc(C(CNC(=O)COc2ccccc2C)c2c[nH]c3ccccc23)cc1,train,5,0,1,385068 +neg,NEG-C008777,COc1ccc(C(CNC(=O)COc2ccccc2OC)c2c[nH]c3ccccc23)cc1,train,5,0,1,385183 +neg,NEG-C008778,COc1ccc(C(CNC(=O)c2ccc(Br)o2)c2c[nH]c3ccccc23)cc1,train,5,0,1,329816 +neg,NEG-C008779,COc1ccc(C(CNC(=O)c2ccc(F)cc2)c2c[nH]c3ccccc23)cc1,train,8,0,1,362885 +neg,NEG-C008780,COc1ccc(C(CNC(=O)c2cccc(OC)c2)c2c[nH]c3ccccc23)cc1,train,7,0,1,375588 +neg,NEG-C008781,COc1ccc(C(CNC(=O)c2ccccc2)c2c[nH]c3ccccc23)cc1,train,5,0,1,363672 +neg,NEG-C008783,COc1ccc(C(CNC(=O)c2ccco2)c2c[nH]c3ccccc23)cc1,train,1,0,1,331613 +neg,NEG-C008785,COc1ccc(C(CO)N(C)C(=O)c2cc(C(=O)O)ccc2C)cc1,train,8,0,1,257764 +neg,NEG-C008786,COc1ccc(C(F)(F)C(=O)Nc2ccc3c(c2)N(S(N)(=O)=O)CC3)cc1,train,8,0,1,166434 +neg,NEG-C008787,COc1ccc(C(F)(F)F)cc1NC(=O)C1CCCN(c2ccc(-c3ccco3)nn2)C1,train,8,0,1,489593 +neg,NEG-C008788,COc1ccc(C(F)(F)F)cc1NC(=O)Nc1ccccc1F,train,8,0,1,83649 +neg,NEG-C008789,COc1ccc(C(N)=O)cc1NC(=O)C(CC(C)C)n1cccc1,train,8,0,1,228315 +neg,NEG-C008790,COc1ccc(C(NC(=O)CC2=CCCCC2)C(=O)O)cc1Cl,train,5,0,1,178775 +neg,NEG-C008791,COc1ccc(C(NC(=O)Cc2cc(C)on2)C(=O)O)cc1,train,5,0,1,457330 +neg,NEG-C008792,COc1ccc(C(NC(=O)NCCc2c[nH]c3ccc(F)cc23)C(C)C)cc1OC,train,8,0,1,357544 +neg,NEG-C008793,COc1ccc(C(NC(=O)NCc2nc(-c3ccco3)n[nH]2)c2ccc(C)cc2)cc1,train,8,0,1,352732 +neg,NEG-C008794,COc1ccc(C(NC(=O)c2c[nH]cc2C)C(=O)O)cc1,train,5,0,1,93645 +neg,NEG-C008795,COc1ccc(C(NC(=O)c2cc(C(=O)O)ccn2)C2CC2)cc1,train,8,0,1,210707 +neg,NEG-C008796,COc1ccc(C(NC(=O)c2cc(C)ncn2)C(=O)O)cc1,train,5,0,1,90832 +neg,NEG-C008797,COc1ccc(C(NC(=O)c2cc(C)nn2C)C(=O)O)cc1,train,5,0,1,96899 +neg,NEG-C008798,COc1ccc(C(NC(=O)c2cnc(-c3cccnn3)[nH]c2=O)c2ccc(OC)cc2)cc1,train,8,0,1,363211 +neg,NEG-C008799,COc1ccc(C(O)CNC(=O)/C=C/c2ccccc2)cc1,train,3,0,1,215444 +neg,NEG-C008800,COc1ccc(C(O)CNC(=O)C2CCCN2C(=O)Cc2cccs2)cc1,train,5,0,1,292557 +neg,NEG-C008801,COc1ccc(C(c2sc3ncnn3c2O)N(C)C2CCCCC2)c(OC)c1OC,train,8,0,1,488627 +neg,NEG-C008802,COc1ccc(C)cc1-n1c(SCC(=O)NCC2CCCO2)nc2c([nH]c3ccccc32)c1=O,train,8,0,1,377504 +neg,NEG-C008803,COc1ccc(C)cc1-n1cc(C(=O)O)ccc1=O,train,8,0,1,59903 +neg,NEG-C008804,COc1ccc(C)cc1C(=O)NCc1cc(C(=O)O)c(C)o1,train,8,0,1,132854 +neg,NEG-C008805,COc1ccc(C)cc1N1CC(C(=O)O)CC1=O,train,8,0,1,44557 +neg,NEG-C008806,COc1ccc(C)cc1NC(=O)CCc1cccc2[nH]ccc12,train,8,0,1,252284 +neg,NEG-C008807,COc1ccc(C)cc1NC(=O)N1C[C@H]2CC(NC(=O)c3cccs3)[C@@H]1C2,train,8,0,1,289823 +neg,NEG-C008808,COc1ccc(C)cc1NC(=O)Nc1cnc(N2CCCC2)nc1,train,8,0,1,184675 +neg,NEG-C008810,COc1ccc(C)cc1S(=O)(=O)N1CCN(CCC(=O)O)CC1,train,8,0,1,514749 +neg,NEG-C008811,COc1ccc(C)cc1S(=O)(=O)N1CCc2nc[nH]c(=O)c2C1,train,5,0,1,458366 +neg,NEG-C008812,COc1ccc(C)cc1S(=O)(=O)Nc1ccc(NC(C)=O)cc1,train,5,0,1,135088 +neg,NEG-C008813,COc1ccc(C2(C#N)CCC(C(=O)O)CC2)cc1OC1CCCC1,train,24,0,2,296033 +neg,NEG-C008814,COc1ccc(C2(C(=O)NCCc3c[nH]c4ccc(F)cc34)CCOCC2)cc1,train,4,0,1,354609 +neg,NEG-C008815,COc1ccc(C2(C(=O)N[C@@H]3CC(Cn4ccnc4)C[C@H]3O)CCOCC2)cc1,train,5,0,1,344364 +neg,NEG-C008816,COc1ccc(C2(C(=O)Nc3cc(-c4ccco4)no3)CC2)cc1,train,5,0,1,204361 +neg,NEG-C008818,COc1ccc(C2(CNC(=O)N[C@@H](Cc3ccccc3)C(=O)O)CCOCC2)cc1,train,7,0,1,357720 +neg,NEG-C008821,COc1ccc(C2(CNc3ncnc4[nH]ncc34)CCOCC2)cc1,train,5,0,1,474827 +neg,NEG-C008822,COc1ccc(C2(c3nc(-c4ccc(=O)[nH]c4)no3)CC2)cc1,train,3,0,1,466090 +neg,NEG-C008823,COc1ccc(C2=C(C(C)=O)C(C)Nc3c2c(=O)n(C)c(=O)n3C)cc1,train,8,0,1,479714 +neg,NEG-C008824,COc1ccc(C2=CC(=O)OC2Cc2ccc(O)cc2)c(O)c1,train,5,0,1,528174 +neg,NEG-C008826,COc1ccc(C2=NOC(CNC(=O)c3cn[nH]c3-c3ccncc3)C2)cc1F,train,8,0,1,277646 +neg,NEG-C008827,COc1ccc(C2C(=O)c3ccccc3C2=O)cc1,train,5,0,1,460916 +neg,NEG-C008829,COc1ccc(C2C(C(=O)NCCc3c[nH]c4ccccc34)c3ccccc3C(=O)N2C)cc1OC,train,5,0,1,553391 +neg,NEG-C008830,COc1ccc(C2C(C(=O)NCc3ccncc3)OCC(=O)N2C2CC2)cc1,train,5,0,1,315853 +neg,NEG-C008832,COc1ccc(C2C(C(=O)Nc3ccc(Cl)cc3)=C(C)Nc3nnnn32)c(OC)c1,train,8,0,1,279317 +neg,NEG-C008833,COc1ccc(C2C(C(=O)Nc3cccc(C(=O)NC(N)=O)c3)CCC(=O)N2C)cc1,train,8,0,1,338332 +neg,NEG-C008834,COc1ccc(C2C(C(=O)Nc3nc4ccccc4s3)=C(C)NC3=C2C(=O)CCC3)c(OC)c1,train,8,0,1,384618 +neg,NEG-C008836,COc1ccc(C2C(C(=O)O)CC(=O)N2C)cc1,train,8,0,1,44573 +neg,NEG-C008837,COc1ccc(C2C(C(=O)O)CCC(=O)N2C)cc1,train,8,0,1,70288 +neg,NEG-C008839,COc1ccc(C2C(C(N)=O)=C(C)Nc3nc(CCCO)nn32)cc1,train,8,0,1,525751 +neg,NEG-C008840,COc1ccc(C2C3=C(CCCC3=O)Nc3[nH]c(SCc4ccc(C)cc4)nc(=O)c32)cc1OC,train,5,0,1,392034 +neg,NEG-C008843,COc1ccc(C2CC(=O)Oc3cc(O)cc(O)c32)cc1,train,5,0,1,122082 +neg,NEG-C008844,COc1ccc(C2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1O,train,11,0,1,399911 +neg,NEG-C008845,COc1ccc(C2CC(=O)c3c(cc(O)c(CC=C(C)C)c3O)O2)cc1,train,5,0,1,314715 +neg,NEG-C008846,COc1ccc(C2CC(C(F)(F)F)n3ncc(C(=O)NCCc4ccccc4)c3N2)cc1,train,8,0,1,352037 +neg,NEG-C008850,COc1ccc(C2CCCN2C(=O)Cn2c(=O)[nH]c3ccccc3c2=O)cc1,train,8,0,1,311260 +neg,NEG-C008851,COc1ccc(C2CCN(C(=O)Nc3ccc(C(N)=O)cc3)C2)cc1,train,5,0,1,256263 +neg,NEG-C008852,COc1ccc(C2CCN(C(=O)c3cn[nH]n3)C2)cc1,train,5,0,1,510024 +neg,NEG-C008855,COc1ccc(C2Nc3cccc(O)c3C(=O)N2Cc2ccccc2)cc1COc1ccc(NC(C)=O)cc1,train,5,0,1,498404 +neg,NEG-C008856,COc1ccc(C2Nc3ccccc3C(=O)N2Cc2ccco2)cc1COc1c(C)cc(NC(C)=O)cc1C,train,5,0,1,554131 +neg,NEG-C008858,COc1ccc(C2Oc3cc(O)cc(O)c3C(=O)C2C2C(=O)c3c(O)cc(O)cc3OC2c2ccc(O)cc2)cc1,train,8,0,1,408249 +neg,NEG-C008859,COc1ccc(C2Oc3cc(O)cc(O)c3C(=O)C2C2C(=O)c3c(O)cc(O)cc3OC2c2ccc(OC)cc2)cc1,train,10,0,1,554332 +neg,NEG-C008860,COc1ccc(C2Oc3cc(O)cc(O)c3C(=O)C2c2c(O)cc3c(c2O)CC(O)C(c2ccc(O)cc2)O3)cc1,train,5,0,1,498391 +neg,NEG-C008861,COc1ccc(C2c3cc(OC)c(OC)cc3CCN2C(=O)N[C@@H](CC(C)C)C(=O)O)cc1,train,8,0,1,381127 +neg,NEG-C008862,COc1ccc(C2c3cc(OC)c(OC)cc3CCN2C(=O)N[C@@H](CCSC)C(=O)O)cc1,train,5,0,1,370227 +neg,NEG-C008865,COc1ccc(CC(=O)N/N=C/c2cccc(OC)c2OC)cc1,train,5,0,1,217900 +neg,NEG-C008867,COc1ccc(CC(=O)NC2CCC(=O)NC2=O)cc1OC,train,5,0,1,99686 +neg,NEG-C008869,COc1ccc(CC(=O)NCCS(=O)(=O)N2CCN(c3ccccc3)CC2)cc1OC,train,5,0,1,344504 +neg,NEG-C008870,COc1ccc(CC(=O)NCc2nc(=O)cc(C)[nH]2)cc1OC,train,8,0,1,139149 +neg,NEG-C008871,COc1ccc(CC(=O)NNC(=O)CCc2ccccc2)cc1,train,5,0,1,217448 +neg,NEG-C008873,COc1ccc(CC(=O)NNC(=S)Nc2ccccc2)cc1Br,train,8,0,1,516540 +neg,NEG-C008874,COc1ccc(CC(=O)NNC2=CC(=O)CC(C)(C)C2)cc1,train,8,0,1,186811 +neg,NEG-C008875,COc1ccc(CC(=O)N[C@@H](CO)C(=O)O)cc1,train,5,0,1,28671 +neg,NEG-C008878,COc1ccc(CC(=O)Nc2ccc3c(c2)CN(C(=O)c2ccco2)CC3)cc1OC,train,6,0,1,365558 +neg,NEG-C008879,COc1ccc(CC(=O)Nc2ccc3c(c2)N(C(=O)c2cccs2)CC3)cc1OC,train,5,0,1,351090 +neg,NEG-C008882,COc1ccc(CC(=O)Nc2nc(C)c(C(C)=O)s2)cc1,train,8,0,1,93437 +neg,NEG-C008883,COc1ccc(CC(=O)Nc2nnc(-c3cccnc3)s2)cc1,train,8,0,1,516032 +neg,NEG-C008884,COc1ccc(CC(=O)O)cc1S(=O)(=O)N1CCC2(CCO2)CC1,train,5,0,1,147616 +neg,NEG-C008885,COc1ccc(CC(=O)O)cc1SCc1ccccc1I,train,8,0,1,123813 +neg,NEG-C008887,COc1ccc(CC(C)(O)CNC(=O)c2cccc(C#N)c2)cc1,train,8,0,1,252653 +neg,NEG-C008889,COc1ccc(CC(C)C(=O)Nc2cc(C3CC3)[nH]n2)cc1,train,8,0,1,182912 +neg,NEG-C008891,COc1ccc(CC(C)NS(=O)(=O)c2cc3c4c(c2)c(C)cc(=O)n4CC3)cc1OC,train,5,0,1,355949 +neg,NEG-C008893,COc1ccc(CC2C(=O)NC(C)C(=O)N(C)C3Cc4ccc(cc4)Oc4cc(ccc4OC4OC(CO)C(O)C(O)C4O)CC(C(=O)NC(C)C(=O)NC(CCC(=O)O)C(=O)N2C)N(C)C3=O)cc1,train,5,0,1,423534 +neg,NEG-C008895,COc1ccc(CCC(=O)N2CCCC(c3n[nH]c(C)n3)C2)cc1,train,5,0,1,476507 +neg,NEG-C008896,COc1ccc(CCC(=O)N2CCN(c3ccnc(C(F)(F)F)c3)C(=O)C2)cc1,train,5,0,1,281753 +neg,NEG-C008897,COc1ccc(CCC(=O)Nc2c3c(nn2-c2ccc(Cl)cc2)CSC3)cc1,train,5,0,1,307801 +neg,NEG-C008899,COc1ccc(CCC(=O)Nc2ccc(N3CCCCS3(=O)=O)cc2)cc1,train,7,0,1,292632 +neg,NEG-C008900,COc1ccc(CCC(=O)Nc2ccc3c(c2)CN(C(=O)c2cccs2)CC3)cc1,train,6,0,1,365405 +neg,NEG-C008901,COc1ccc(CCC(=O)Nc2ccc3c(c2)N(C(C)=O)CCC3)cc1,train,5,0,1,487753 +neg,NEG-C008902,COc1ccc(CCC(=O)Nc2ccc3ncnc(N4CCCCC4)c3c2)cc1,train,6,0,1,356020 +neg,NEG-C008903,COc1ccc(CCC(=O)Nc2cnn(-c3ncncc3N3CCC(C)CC3)c2)cc1,train,6,0,1,547803 +neg,NEG-C008904,COc1ccc(CCC(=O)Nc2nc3ccc(C)cc3s2)cc1,train,4,0,1,209974 +neg,NEG-C008905,COc1ccc(CCC(=O)Nc2nc3ccc(Cl)cc3s2)cc1OC,train,5,0,1,205714 +neg,NEG-C008906,COc1ccc(CCC(=O)O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1,train,5,0,1,520828 +neg,NEG-C008907,COc1ccc(CCC(=O)O)cc1OCCCc1ccccc1,train,5,0,1,480088 +neg,NEG-C008908,COc1ccc(CCC(=O)c2c(O)cc(O)cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,train,5,0,1,341496 +neg,NEG-C008909,COc1ccc(CCC(=O)c2c(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc2O)cc1O,train,5,0,1,553206 +neg,NEG-C008910,COc1ccc(CCC(O)c2cccc(O)c2)cc1OC,train,6,0,1,181857 +neg,NEG-C008911,COc1ccc(CCN2C(=O)c3[nH]nc(-c4ccccc4O)c3C2c2ccccc2F)cc1OC,train,5,0,1,496622 +neg,NEG-C008912,COc1ccc(CCN2CC3=C(C2=O)C(c2ccccc2Cl)NC(=O)N3)cc1,train,5,0,1,307829 +neg,NEG-C008913,COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1,train,6,0,1,398994 +neg,NEG-C008914,COc1ccc(CCNC(=O)/C=C/c2ccc(O)c(O)c2)cc1,train,8,0,1,215722 +neg,NEG-C008915,COc1ccc(CCNC(=O)COc2coc(CN3c4ccccc4CC3C)cc2=O)cc1OC,train,8,0,1,393195 +neg,NEG-C008916,COc1ccc(CCNC(=O)NC2CCCC(OC(=O)Nc3ccccc3)C2)cc1,train,5,0,1,358850 +neg,NEG-C008918,COc1ccc(CCNC(=O)[C@H](Cc2ccccc2)n2cnnn2)cc1OC,train,3,0,1,290669 +neg,NEG-C008920,COc1ccc(CCNC(=S)Nc2c(Cl)cncc2Cl)cc1OC,train,8,0,1,129347 +neg,NEG-C008921,COc1ccc(CCNC(=S)Nc2cccc(Cl)c2)cc1,train,8,0,1,129672 +neg,NEG-C008924,COc1ccc(CCNc2nc3c(S(C)(=O)=O)cccc3s2)cc1,train,8,0,1,171554 +neg,NEG-C008927,COc1ccc(CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)[C@@H](OC(=O)/C=C/c3ccc(O)c(OC)c3)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2O)cc1O,train,6,0,1,555462 +neg,NEG-C008928,COc1ccc(CCO[C@@H]2O[C@H](CO[C@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](OC(=O)/C=C/c3ccc(O)c(O)c3)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2O)cc1OC,train,5,0,1,555480 +neg,NEG-C008931,COc1ccc(CCS(=O)(=O)NCC2CCN(C(=O)Oc3ccccc3)CC2)cc1,train,8,0,1,343191 +neg,NEG-C008934,COc1ccc(CC[C@@H](O)c2cccc(O)c2)cc1OC,train,4,0,1,181870 +neg,NEG-C008935,COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@H](c2cc(OC)c(OC)c(OC)c2)C2CCCCC2)c2cccc(OCC(=O)O)c2)cc1OC,train,8,0,1,420662 +neg,NEG-C008936,COc1ccc(CCn2c(=O)[nH]c3cccnc3c2=O)cc1OC,train,6,0,1,168117 +neg,NEG-C008939,COc1ccc(CN(C(=O)c2cc(S(=O)(=O)Nc3ccccc3F)c[nH]2)C2CC2)cc1,train,8,0,1,333786 +neg,NEG-C008941,COc1ccc(CN(C2=NS(=O)(=O)c3ccccc32)c2ccc(O)cc2)cc1,train,8,0,1,305505 +neg,NEG-C008942,COc1ccc(CN(c2cccc(F)n2)S(=O)(=O)c2cc3cn[nH]c3cc2F)c(OC)c1,train,16,0,2,305011 +neg,NEG-C008943,COc1ccc(CN(c2cccc(F)n2)S(=O)(=O)c2cc3oc(=O)[nH]c3cc2F)c(OC)c1,train,8,0,1,304054 +neg,NEG-C008946,COc1ccc(CN2CCC(NC(=O)c3c(C)cc(C)[nH]c3=O)CC2)cc1OC,train,5,0,1,344387 +neg,NEG-C008948,COc1ccc(CN2CCN(C(=O)c3c[nH]c4ccccc34)CC2)cn1,train,6,0,1,287645 +neg,NEG-C008949,COc1ccc(CNC(=O)CSc2nc3c(c(C(F)(F)F)c2C#N)CCCCC3)cc1,train,8,0,1,489739 +neg,NEG-C008953,COc1ccc(CNC(=O)N2CCCC2C(=O)NC2CC2)cc1F,train,5,0,1,186258 +neg,NEG-C008954,COc1ccc(CNC(=O)N2C[C@@H]3CN(S(=O)(=O)c4cccc(F)c4)C[C@H](C2)O3)cc1,train,5,0,1,317280 +neg,NEG-C008955,COc1ccc(CNC(=O)NC23CC4CC(CC(C4)C2)C3)cc1O,train,5,0,1,268320 +neg,NEG-C008957,COc1ccc(CNC(=O)NCc2nnc3ccccn23)cc1,train,11,0,1,131720 +neg,NEG-C008958,COc1ccc(CNC(=O)Nc2ncc([N+](=O)[O-])s2)cc1,train,8,0,1,505441 +neg,NEG-C008959,COc1ccc(CNC(=O)[C@H](NC(=O)c2cc3ccccc3[nH]2)C(C)C)cc1,train,8,0,1,339509 +neg,NEG-C008961,COc1ccc(CNC(=O)c2cc(=O)c(OC)c[nH]2)cc1OC,train,8,0,1,517937 +neg,NEG-C008962,COc1ccc(CNC(=O)c2cc(C(F)(F)F)nn2C)c(OC)c1,train,5,0,1,92621 +neg,NEG-C008963,COc1ccc(CNS(=O)(=O)c2ccc(-c3c(C)noc3C)cc2)cc1,train,8,0,1,253279 +neg,NEG-C008964,COc1ccc(CNc2cc(-c3ccco3)[nH]n2)cc1Cl,train,2,0,1,512641 +neg,NEG-C008965,COc1ccc(CNc2nc(Cl)cnc2C(=O)O)c(OC)c1,train,5,0,1,60496 +neg,NEG-C008966,COc1ccc(CNc2nc(Cl)nc3c2ncn3C(C)C)cc1,train,8,0,2,133468 +neg,NEG-C008967,COc1ccc(CNc2nc(N)c(C#N)c(-c3ccc(Cl)cc3)n2)cc1OC,train,8,0,1,277242 +neg,NEG-C008970,COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)cc1,train,5,0,1,409348 +neg,NEG-C008971,COc1ccc(Cc2n[nH]c(N3CCOCC3)nc2=O)cc1,train,16,0,1,100599 +neg,NEG-C008972,COc1ccc(Cc2n[nH]c(Nc3cc(C)cc(C)c3)nc2=O)cc1OC,train,8,0,1,287738 +neg,NEG-C008973,COc1ccc(Cc2n[nH]c(SCC(C)=O)nc2=O)cc1,train,8,0,1,64094 +neg,NEG-C008974,COc1ccc(Cc2nc(-c3ccc(=O)[nH]c3)no2)cc1Cl,train,8,0,1,83242 +neg,NEG-C008975,COc1ccc(Cc2nc(=O)c3c(C)nc([C@@H](CCCc4ccccc4)[C@@H](C)O)n3[nH]2)cc1OC,train,5,0,1,394620 +neg,NEG-C008976,COc1ccc(Cc2nc(=O)c3c(C)nc([C@H](CCCc4ccccc4)[C@H](C)O)n3[nH]2)cc1OC,train,8,0,1,394633 +neg,NEG-C008982,COc1ccc(Cl)cc1-c1cc(NC(=O)CC2CCOC2)n[nH]1,train,5,0,1,462361 +neg,NEG-C008984,COc1ccc(Cl)cc1C(=O)NCC1CC(=O)N(c2ccc(F)cc2)C1,train,8,0,1,244752 +neg,NEG-C008985,COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1,train,16,0,1,357413 +neg,NEG-C008986,COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)NO)cc1,train,5,0,1,129630 +neg,NEG-C008987,COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(N)(=O)=O)cc1,train,6,0,1,129594 +neg,NEG-C008989,COc1ccc(Cl)cc1C(F)(F)C(=O)O,train,8,0,1,444478 +neg,NEG-C008990,COc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12,train,5,0,1,527391 +neg,NEG-C008991,COc1ccc(Cl)cc1N(CC(=O)Nc1ccc2c(c1)OCO2)S(=O)(=O)c1ccccc1,train,5,0,1,329926 +neg,NEG-C008992,COc1ccc(Cl)cc1N1CC(C(=O)O)CC1=O,train,8,0,1,23545 +neg,NEG-C008993,COc1ccc(Cl)cc1NC(=O)C1CCCN(C(=O)c2cc(-c3ccccn3)n[nH]2)C1,train,5,0,1,333505 +neg,NEG-C008994,COc1ccc(Cl)cc1NC(=O)C1CCCN(c2cc(-n3cncn3)ncn2)C1,train,8,0,1,251386 +neg,NEG-C008996,COc1ccc(Cl)cc1NC(=O)CN1CCC2(CC1)NC(=O)N(C)C2=O,train,5,0,1,182266 +neg,NEG-C008998,COc1ccc(Cl)cc1NC(=O)CSc1cn(CC(=O)N2CCCC2)c2ccccc12,train,4,0,1,353137 +neg,NEG-C008999,COc1ccc(Cl)cc1NC(=O)N1CCC(N(c2ccncn2)C2CC2)CC1,train,4,0,1,291743 +neg,NEG-C009001,COc1ccc(Cl)cc1NC(=O)N1CCc2nc[nH]c2C1,train,5,0,1,63107 +neg,NEG-C009002,COc1ccc(Cl)cc1NC(=O)NCCN1c2ccccc2N(C2CC2)S1(=O)=O,train,8,0,1,479544 +neg,NEG-C009003,COc1ccc(Cl)cc1NC(=O)Nc1cc(C)nc2ccccc12,train,8,0,1,203172 +neg,NEG-C009004,COc1ccc(Cl)cc1NC(=O)c1cc(=O)c(OCc2ccccc2)co1,train,8,0,1,275242 +neg,NEG-C009005,COc1ccc(Cl)cc1NC(=O)c1n[nH]c2ccccc12,train,8,0,1,83206 +neg,NEG-C009009,COc1ccc(Cl)cc1NS(=O)(=O)c1cc(-c2cc(C(F)(F)F)[nH]n2)sc1C,train,8,0,1,118428 +neg,NEG-C009011,COc1ccc(Cl)cc1S(=O)(=O)Nc1ccnc(C)c1,train,8,0,1,39577 +neg,NEG-C009012,COc1ccc(Cl)cc1S(=O)(=O)Nc1cncc(C(N)=O)c1,train,5,0,1,37858 +neg,NEG-C009014,COc1ccc(Cn2c(=O)c3ncccc3n(CC(=O)NCc3ccccc3Cl)c2=O)cc1,train,8,0,1,362708 +neg,NEG-C009016,COc1ccc(Cn2cc(C(=O)N=Nc3c(O)[nH]c4c(C)cccc34)nn2)cc1,train,5,0,1,278594 +neg,NEG-C009017,COc1ccc(F)c(-c2ccc(COc3cccc([C@@H](CC(=O)O)C4CC4)c3)cc2C2=CCCC2(C)C)c1,train,8,0,1,412532 +neg,NEG-C009018,COc1ccc(F)c(C(=O)NC[C@H]2CC[C@@H](c3n[nH]c(C)n3)O2)c1F,train,8,0,1,133908 +neg,NEG-C009019,COc1ccc(F)c(C(=O)O)c1F,train,3,0,1,558712 +neg,NEG-C009021,COc1ccc(F)c2[nH]c(C(=O)O)cc12,train,5,0,1,7944 +neg,NEG-C009022,COc1ccc(F)cc1C(=O)NCc1ccc(C(=O)O)cc1,train,8,0,1,120903 +neg,NEG-C009024,COc1ccc(F)cc1S(=O)(=O)N1C[C@H]2CC(NC(=O)c3ccccc3)[C@@H]1C2,train,2,0,1,284466 +neg,NEG-C009025,COc1ccc(F)cc1S(=O)(=O)N1C[C@H]2C[C@@H]1CC2NC(=O)c1cccs1,train,5,0,1,213213 +neg,NEG-C009026,COc1ccc(F)cc1S(=O)(=O)NCC(c1cccs1)N1CCc2ccccc2C1,train,1,0,1,335687 +neg,NEG-C009028,COc1ccc(F)cc1S(=O)(=O)NCCn1ncccc1=O,train,5,0,1,451473 +neg,NEG-C009030,COc1ccc(F)cc1S(=O)(=O)Nc1ccc(N2CCCCC2=O)cc1,train,6,0,1,529552 +neg,NEG-C009031,COc1ccc(F)cc1S(=O)(=O)Nc1cnn(C2CCOCC2)c1,train,8,0,1,98872 +neg,NEG-C009032,COc1ccc(N(C(C)C(=O)N/N=C/c2ccc(OC3CSC3)cc2)S(C)(=O)=O)cc1,train,8,0,1,320324 +neg,NEG-C009034,COc1ccc(N2C(=O)C(C)(C)CS2(=O)=O)cc1S(=O)(=O)NCCc1c[nH]c2ccccc12,train,5,0,1,339852 +neg,NEG-C009035,COc1ccc(N2C(=O)C(CC(=O)Nc3cccc(C)c3)N(Cc3ccncc3)C2=S)cc1,train,8,0,1,375977 +neg,NEG-C009036,COc1ccc(N2C(=O)C3CCCCC3C2=O)cc1NC(=O)c1ccc(Cl)cc1Cl,train,3,0,1,331038 +neg,NEG-C009037,COc1ccc(N2C(=O)CC(N3CCOCC3)C2=O)cc1Cl,train,5,0,1,95159 +neg,NEG-C009038,COc1ccc(N2C(=O)c3cc(I)ccc3NC2c2ccc(C)o2)cc1,train,5,0,1,481481 +neg,NEG-C009039,COc1ccc(N2CC(C(=O)NCc3cc(F)cc(F)c3)CC2=O)cc1,train,8,0,1,478392 +neg,NEG-C009040,COc1ccc(N2CC(C(=O)O)CC2=O)cc1,train,5,0,1,449624 +neg,NEG-C009041,COc1ccc(N2CC(CNC(=O)CCc3ccccc3)CC2=O)cc1,train,5,0,1,487763 +neg,NEG-C009042,COc1ccc(N2CC(CNC(=O)Cc3cccs3)CC2=O)cc1,train,4,0,1,217629 +neg,NEG-C009043,COc1ccc(N2CC(CNC(=O)c3ccc(C)c(C)c3)CC2=O)cc1,train,4,0,1,487777 +neg,NEG-C009044,COc1ccc(N2CC(CNC(=O)c3cccc(C(F)(F)F)c3)OC2=O)cc1,train,5,0,1,478089 +neg,NEG-C009045,COc1ccc(N2CC(CNS(=O)(=O)c3ccc(Br)cc3)CC2=O)cc1,train,5,0,1,212243 +neg,NEG-C009046,COc1ccc(N2CC(NC(=O)NC(c3ccccc3)c3ccccc3)CC2=O)cc1OC,train,5,0,1,495761 +neg,NEG-C009047,COc1ccc(N2CC(c3nnc(NC(=O)COc4ccc(C)cc4)o3)CC2=O)cc1,train,8,0,1,334682 +neg,NEG-C009048,COc1ccc(N2CCCCS2(=O)=O)cc1S(=O)(=O)NCCc1c[nH]c2ccccc12,train,5,0,1,320309 +neg,NEG-C009049,COc1ccc(N2CCCS2(=O)=O)cc1NC(=O)c1cccc(C(F)(F)F)c1,train,8,0,1,206158 +neg,NEG-C009050,COc1ccc(N2CCCS2(=O)=O)cc1NS(=O)(=O)c1ccc(C)cc1C,train,5,0,1,475384 +neg,NEG-C009051,COc1ccc(N=C2SC(C(=O)Nc3ccc(OC)cc3)CC(=O)N2CCN2CCOCC2)cc1,train,5,0,1,380103 +neg,NEG-C009052,COc1ccc(N=Nc2c(N)n[nH]c2N)cc1,train,4,0,1,2958 +neg,NEG-C009056,COc1ccc(NC(=O)C(Cc2ccccc2)NC(=O)c2nc(SC)ncc2Cl)cc1,train,8,0,1,489442 +neg,NEG-C009057,COc1ccc(NC(=O)C(c2ccccc2)C2CC2)cn1,train,5,0,1,171343 +neg,NEG-C009061,COc1ccc(NC(=O)C2CC(=O)OC23CCCCC3)cc1,train,5,0,1,185686 +neg,NEG-C009062,COc1ccc(NC(=O)C2CC(=O)OC23CCOC(C)(C)C3)cc1,train,5,0,1,229971 +neg,NEG-C009064,COc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3ccc(C)s3)C2)cc1C,train,5,0,1,264443 +neg,NEG-C009065,COc1ccc(NC(=O)C2CCCN2C(=O)C(C)NC(=O)c2ccco2)cc1,train,5,0,1,539657 +neg,NEG-C009067,COc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4[nH]c(=O)ccc4c3)CC2)c(OC)c1,train,8,0,1,355043 +neg,NEG-C009068,COc1ccc(NC(=O)C2CCNC(=O)C2)c(N2CCN(C(C)=O)CC2)n1,train,8,0,1,531546 +neg,NEG-C009069,COc1ccc(NC(=O)CC(c2ccsc2)n2cccc2)cn1,train,8,0,1,167343 +neg,NEG-C009071,COc1ccc(NC(=O)CCCc2c[nH]c3ccccc23)cc1-n1cnnn1,train,5,0,1,283623 +neg,NEG-C009074,COc1ccc(NC(=O)CN(CCc2ccccc2)S(C)(=O)=O)cc1Cl,train,8,0,1,220120 +neg,NEG-C009076,COc1ccc(NC(=O)CN2CCCC2(C)C(=O)O)cc1Cl,train,5,0,1,514104 +neg,NEG-C009077,COc1ccc(NC(=O)COc2ccc(C(=O)N3CCCC3)cc2OC)cc1,train,5,0,1,317927 +neg,NEG-C009078,COc1ccc(NC(=O)COc2ccc(C(C)(C)C)cc2)cn1,train,3,0,1,224421 +neg,NEG-C009079,COc1ccc(NC(=O)COc2ccc(Cl)cc2C)cn1,train,8,0,1,512885 +neg,NEG-C009080,COc1ccc(NC(=O)COc2ccccc2F)cc1N1CCCC1=O,train,5,0,1,479024 +neg,NEG-C009082,COc1ccc(NC(=O)CSc2cc(C)nc3c(-c4ccccc4)cnn23)cc1,train,8,0,1,331920 +neg,NEG-C009083,COc1ccc(NC(=O)CSc2nc(=O)cc(CSc3ccc(Cl)cc3)[nH]2)cc1,train,8,0,1,277177 +neg,NEG-C009085,COc1ccc(NC(=O)CSc2nnc(C)o2)cc1Cl,train,5,0,1,505327 +neg,NEG-C009086,COc1ccc(NC(=O)Cc2ccc(Cl)cc2)cc1N1CCCC1=O,train,5,0,1,248275 +neg,NEG-C009087,COc1ccc(NC(=O)Cn2c(C)cc(-c3nnc(C)o3)c2C)cc1,train,8,0,1,219087 +neg,NEG-C009088,COc1ccc(NC(=O)Cn2c(Nc3cc(C)cc(C)c3)nc(C)cc2=O)cc1Cl,train,8,0,1,335423 +neg,NEG-C009089,COc1ccc(NC(=O)Cn2cc(OC)c(=O)cc2C)cn1,train,5,0,1,96953 +neg,NEG-C009090,COc1ccc(NC(=O)Cn2cc(OC)c(=O)cc2CN2CCOCC2)cc1OC,train,6,0,1,323284 +neg,NEG-C009091,COc1ccc(NC(=O)Cn2nc3nc(N4CCSCC4)ccn3c2=O)cc1OC,train,5,0,1,260762 +neg,NEG-C009093,COc1ccc(NC(=O)N2CCC3(C2)Nc2cccnc2N=C3NCc2ccccc2)cc1,train,6,0,1,377533 +neg,NEG-C009097,COc1ccc(NC(=O)N2CCSC(c3ccccc3F)CC2)cc1OC,train,5,0,1,289036 +neg,NEG-C009098,COc1ccc(NC(=O)N2CCc3nc[nH]c3C2)cc1OC,train,5,0,1,100657 +neg,NEG-C009099,COc1ccc(NC(=O)NC(CC2CCOC2)c2ccccc2)cn1,train,5,0,1,261916 +neg,NEG-C009101,COc1ccc(NC(=O)NCC(=O)N2CCOCC2)cn1,train,5,0,1,49466 +neg,NEG-C009102,COc1ccc(NC(=O)NCC(O)C2CCCCC2)c(OC)c1,train,5,0,1,195613 +neg,NEG-C009104,COc1ccc(NC(=O)NCC2CC(=O)N(c3ccc(C)cc3)C2)cc1OC,train,5,0,1,320110 +neg,NEG-C009106,COc1ccc(NC(=O)NCC2CCN(C)CC2)cn1,train,4,0,1,78029 +neg,NEG-C009107,COc1ccc(NC(=O)NCc2cccc(C(N)=O)c2)cc1-n1nnnc1C,train,5,0,1,215318 +neg,NEG-C009108,COc1ccc(NC(=O)Nc2c(C)nc(OC)nc2C)c(C)c1,train,5,0,1,143713 +neg,NEG-C009110,COc1ccc(NC(=O)Nc2ccc3[nH]nnc(=O)c3c2)cc1,train,8,0,1,86225 +neg,NEG-C009113,COc1ccc(NC(=O)Nc2cnc(OC)nc2N2CCCC2)c(C)c1,train,8,0,1,229524 +neg,NEG-C009114,COc1ccc(NC(=O)[C@@H]2CCCO2)c(C(=O)O)c1,train,8,0,1,44666 +neg,NEG-C009115,COc1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2cccnc2)cc1,train,5,0,1,332755 +neg,NEG-C009116,COc1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2cccnc2)cc1Cl,train,5,0,1,331080 +neg,NEG-C009117,COc1ccc(NC(=O)[C@H]2CC2(C)C)cc1Cl,train,5,0,1,44952 +neg,NEG-C009119,COc1ccc(NC(=O)c2c[nH]c3ccccc3c2=O)c(OC)c1,train,8,0,1,204412 +neg,NEG-C009120,COc1ccc(NC(=O)c2cc(=O)c(OC)co2)cc1Cl,train,8,0,1,57543 +neg,NEG-C009122,COc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)c(Cl)cc2Cl)cc1,train,8,0,1,208655 +neg,NEG-C009123,COc1ccc(NC(=O)c2ccc(-c3ccncc3)c(C)c2)cc1N1CCN(C)CC1,train,3,0,1,378855 +neg,NEG-C009124,COc1ccc(NC(=O)c2ccc(-c3ccsc3)nc2)cc1,train,5,0,1,465839 +neg,NEG-C009125,COc1ccc(NC(=O)c2ccc(C#N)cc2)c(C(=O)Nc2ccc(Cl)cn2)c1,train,5,0,1,541166 +neg,NEG-C009127,COc1ccc(NC(=O)c2ccc(C(C)(C)C)cc2)cc1N1CCCC1=O,train,2,0,1,340823 +neg,NEG-C009131,COc1ccc(NC(=O)c2ccc3nnc(C4CC4)n3n2)c(C)c1,train,3,0,1,168891 +neg,NEG-C009133,COc1ccc(NC(=O)c2cccnc2)cc1NS(=O)(=O)c1ccc(Cl)c(Cl)c1,train,5,0,1,239772 +neg,NEG-C009135,COc1ccc(NC(=O)c2cnn(C(C)(C)C)c2C)cc1-n1nnnc1C,train,8,0,1,229612 +neg,NEG-C009138,COc1ccc(NC(=S)NCCCn2ccnc2)cc1OC,train,5,0,1,106348 +neg,NEG-C009139,COc1ccc(NC(=S)NCCc2c[nH]c3ccccc23)cc1,train,8,0,1,214168 +neg,NEG-C009140,COc1ccc(NC(=S)NNC(=O)c2cc(-c3ccccc3)sc2N)cc1,train,8,0,1,247136 +neg,NEG-C009141,COc1ccc(NC(=S)NNC(=O)c2cccs2)cc1,train,8,0,1,40332 +neg,NEG-C009142,COc1ccc(NC(C)=O)c(NC(=O)[C@@H]2C[C@H]2C(=O)O)c1,train,5,0,1,66826 +neg,NEG-C009143,COc1ccc(NC(C)=O)cc1NC(=O)CCn1cccc1,train,5,0,1,138533 +neg,NEG-C009144,COc1ccc(NC(C)=O)cc1NC(=O)CCn1cnnn1,train,8,0,1,46216 +neg,NEG-C009145,COc1ccc(NC(C)=O)cc1NC(=O)c1ccnc(NC(=O)C(C)C)c1,train,5,0,1,260357 +neg,NEG-C009146,COc1ccc(NC(C)=O)cc1Nc1nc(SC)ncc1C,train,8,0,1,100248 +neg,NEG-C009147,COc1ccc(NS(=O)(=O)CCc2ccccc2)cc1N1CCCC1=O,train,8,0,1,479881 +neg,NEG-C009148,COc1ccc(NS(=O)(=O)c2c(C)cc(C)cc2C)cc1N1CCCC1=O,train,5,0,1,292627 +neg,NEG-C009149,COc1ccc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1F,train,14,0,1,508594 +neg,NEG-C009150,COc1ccc(NS(=O)(=O)c2cc(-c3[nH]ncc3C(=O)N3CCCC3)oc2C)c(C)c1,train,6,0,1,318724 +neg,NEG-C009151,COc1ccc(NS(=O)(=O)c2cc(-c3cc(C(F)(F)F)on3)sc2C)cc1OC,train,8,0,1,161736 +neg,NEG-C009153,COc1ccc(NS(=O)(=O)c2cc3c(s2)CCN(C(=O)C2CC2)C3)cc1OC,train,8,0,1,259429 +neg,NEG-C009154,COc1ccc(NS(=O)(=O)c2cc3n(c2)CCCN(C(C)C)C3=O)cc1Cl,train,4,0,1,223431 +neg,NEG-C009155,COc1ccc(NS(=O)(=O)c2ccc(N)cc2)nn1,train,5,0,1,13694 +neg,NEG-C009156,COc1ccc(NS(=O)(=O)c2ccc3c(c2)CC(=O)N3C)cn1,train,8,0,1,90943 +neg,NEG-C009157,COc1ccc(NS(=O)(=O)c2ccccc2)cn1,train,5,0,1,24507 +neg,NEG-C009158,COc1ccc(NS(=O)(=O)c2ccccc2F)cc1N1CCCC1=O,train,5,0,1,166944 +neg,NEG-C009159,COc1ccc(NS(=O)(=O)c2cn(C(C)C)cn2)cc1Cl,train,5,0,1,507640 +neg,NEG-C009160,COc1ccc(NS(=O)(=O)c2sc3ccc(Cl)cc3c2C)cc1N1CCNCC1,train,8,0,1,286140 +neg,NEG-C009162,COc1ccc(Nc2c(C(=O)N3CCSCC3)cnc3ccc(F)cc23)cc1Cl,train,8,0,1,306219 +neg,NEG-C009163,COc1ccc(Nc2cc(C(=O)N3CCCC(C)C3)nc3cc(OC)c(OC)cc23)cc1,train,5,0,1,550673 +neg,NEG-C009164,COc1ccc(Nc2cccc(C(F)(F)F)c2)c(C(N)=O)c1,train,8,0,1,85640 +neg,NEG-C009165,COc1ccc(Nc2nc(N3CCCC3)nc3[nH]ncc23)cc1,train,1,0,1,518321 +neg,NEG-C009167,COc1ccc(Nc2nccc(Nc3cccc(C(=O)O)c3)n2)cc1,train,5,0,1,204803 +neg,NEG-C009168,COc1ccc(Nc2ncnc3c2cnn3C)cc1NC(=O)C1CCCCC1,train,5,0,1,293594 +neg,NEG-C009169,COc1ccc(Nc2oc(-c3ccco3)nc2S(=O)(=O)c2ccc(F)cc2)cc1,train,5,0,1,274669 +neg,NEG-C009170,COc1ccc(O)c(-c2csc3nc(COc4ccccc4)nn23)c1,train,8,0,1,202124 +neg,NEG-C009171,COc1ccc(O)c(C(=O)N2CCn3cnnc3C2)c1,train,5,0,1,507443 +neg,NEG-C009172,COc1ccc(O)c(C(=O)NC2CNC(=O)C2)c1,train,5,0,1,26758 +neg,NEG-C009173,COc1ccc(O)c(C(=O)NCC2CNCCO2)c1,train,5,0,1,48945 +neg,NEG-C009174,COc1ccc(O)c(C(=O)NCc2ccc(-n3ccnc3)nc2)c1,train,8,0,1,165081 +neg,NEG-C009176,COc1ccc(O)c2c(=O)c3c(O)cc(O)c(OC)c3oc12,train,5,0,1,512268 +neg,NEG-C009177,COc1ccc(OC(C)C(=O)Nc2ccccc2C(=O)NCc2ccccc2)cc1,train,8,0,1,365463 +neg,NEG-C009179,COc1ccc(OC)c(-c2cc(=O)[nH]c(=S)n2CC(N)=O)c1,train,4,0,1,64319 +neg,NEG-C009180,COc1ccc(OC)c(-c2cc(C(=O)N/N=C/c3ccc(F)cc3)c3ccccc3n2)c1,train,8,0,1,373534 +neg,NEG-C009181,COc1ccc(OC)c(-c2cc(C(=O)NCC3CCN(CC(F)(F)F)CC3)n(C)n2)c1,train,5,0,1,322729 +neg,NEG-C009183,COc1ccc(OC)c(-c2cc(C(=O)NCc3cncc(-c4cccs4)c3)n(C)n2)c1,train,4,0,1,351238 +neg,NEG-C009184,COc1ccc(OC)c(-c2cc(C(F)(F)F)c3c(n2)sc2c(=O)cc(O)[nH]c23)c1,train,3,0,1,238906 +neg,NEG-C009185,COc1ccc(OC)c(/C=N/NC(=O)CCn2c3ccccc3c3ccccc32)c1,train,5,0,1,364635 +neg,NEG-C009187,COc1ccc(OC)c(C(C)NC(=O)CCc2ccc(C(=O)O)cc2)c1,train,8,0,1,291447 +neg,NEG-C009190,COc1ccc(OC)c(C2C3=C(CC(c4ccccc4O)CC3=O)Nc3onc(C)c32)c1,train,8,0,1,375714 +neg,NEG-C009191,COc1ccc(OC)c(CNC(=O)c2[nH]c(C)c(S(=O)(=O)N3CCCC3)c2C)c1,train,8,0,1,484592 +neg,NEG-C009192,COc1ccc(OC)c(NC(=O)CCc2c(-c3ccc(F)cc3)nc3ccccn23)c1,train,3,0,1,363565 +neg,NEG-C009193,COc1ccc(OC)c(NC(=O)CNC(C)=O)c1,train,5,0,1,29459 +neg,NEG-C009195,COc1ccc(OC)c(NC(=O)NCc2cccnc2-n2ccnc2)c1,train,5,0,1,529722 +neg,NEG-C009196,COc1ccc(OC)c(NC(=O)c2ccc(CSc3nnc(N)n3-c3ccccc3)cc2)c1,train,5,0,1,364893 +neg,NEG-C009198,COc1ccc(OC)c(NC(=S)NC(=O)c2ccnn2C)c1,train,1,0,1,67298 +neg,NEG-C009201,COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)CCc3ccccc3)cc2)c1,train,6,0,1,492263 +neg,NEG-C009202,COc1ccc(OC)c(NS(=O)(=O)c2ccc3c(c2)C(=O)N(C)c2ncccc2O3)c1,train,8,0,1,307397 +neg,NEG-C009204,COc1ccc(OC)c(S(=O)(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)c1,train,5,0,1,534088 +neg,NEG-C009205,COc1ccc(OC)c(S(=O)(=O)NC(Cc2ccccc2)C(=O)O)c1,train,5,0,1,178220 +neg,NEG-C009206,COc1ccc(OC)c(S(=O)(=O)NC2(CC(=O)O)CCCC2)c1,train,8,0,1,109811 +neg,NEG-C009208,COc1ccc(OC)c(S(=O)(=O)Nc2ccc(Br)cc2)c1,train,5,0,1,60220 +neg,NEG-C009209,COc1ccc(OC)c(S(=O)(=O)Nc2cccc(CCc3ccccn3)c2)c1,train,4,0,1,313249 +neg,NEG-C009210,COc1ccc(OC)c(S(=O)(=O)Nc2cccc(N3CCCC3=O)c2)c1,train,5,0,1,218058 +neg,NEG-C009211,COc1ccc(OC)c(S(=O)(=O)Nc2nc3ccccc3s2)c1,train,5,0,1,88118 +neg,NEG-C009212,COc1ccc(OC)c2[nH]c(C(=O)N[C@@H](C(=O)O)c3ccc(O)cc3)cc12,train,5,0,1,246779 +neg,NEG-C009213,COc1ccc(OC)c2[nH]c(C(=O)N[C@@H](CCCNC(N)=O)C(=O)O)cc12,train,8,0,1,188860 +neg,NEG-C009215,COc1ccc(OC)c2c1cc(C(=O)NCCn1ccnc1)n2C,train,5,0,1,469347 +neg,NEG-C009217,COc1ccc(OC2CCN(C(=O)Nc3nc4c(OC)cccc4s3)CC2)cc1,train,5,0,1,315928 +neg,NEG-C009218,COc1ccc(OCC(=O)N(C)C2(C)CCS(=O)(=O)C2)cc1,train,5,0,1,109750 +neg,NEG-C009220,COc1ccc(OCC(=O)NCC(c2ccc(OC)cc2)c2c[nH]c3ccccc23)cc1,train,5,0,1,385162 +neg,NEG-C009221,COc1ccc(OCC(=O)NCC(c2ccccc2)c2c[nH]c3ccccc23)cc1,train,5,0,1,375568 +neg,NEG-C009222,COc1ccc(OCC(=O)Nc2c(C#N)c(C)c(C)n2-c2ccc(OC)cc2)cc1,train,5,0,1,352405 +neg,NEG-C009224,COc1ccc(OCC(=O)Nc2ccc(N3CCCC3=O)cc2)cc1,train,4,0,1,253067 +neg,NEG-C009228,COc1ccc(OCC(=O)Nc2onc3c2CC(C)CC3)cc1,train,8,0,1,524699 +neg,NEG-C009229,COc1ccc(OCCNC(=O)N2CCOC(C(=O)O)C2)cc1,train,5,0,1,514393 +neg,NEG-C009230,COc1ccc(OCCSc2ncnc3nc[nH]c23)cc1,train,8,0,1,61880 +neg,NEG-C009234,COc1ccc(Oc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2)cc1,train,8,0,1,241155 +neg,NEG-C009235,COc1ccc(Oc2ncccc2NC(C)=O)c(C(N)=O)c1,train,16,0,2,90855 +neg,NEG-C009236,COc1ccc(P(=S)(S)N2CCOCC2)cc1,train,4,0,1,17738 +neg,NEG-C009237,COc1ccc(S(=O)(=O)/N=C2\C=CC=C\C2=C/C=C2C=CN(O)C=C2)cc1,train,8,0,1,537690 +neg,NEG-C009240,COc1ccc(S(=O)(=O)C(CNC(=O)Cc2cccc3ccccc23)c2cccs2)cc1,train,4,0,1,375302 +neg,NEG-C009242,COc1ccc(S(=O)(=O)N(C(C)=O)c2ccccc2/C=C/c2cc[n+]([O-])cc2)cc1,train,5,0,1,331745 +neg,NEG-C009243,COc1ccc(S(=O)(=O)N(C)C2CCOC2)c(CC(=O)O)c1,train,5,0,1,74931 +neg,NEG-C009245,COc1ccc(S(=O)(=O)N2CCC(C(=O)O)CC2)c(OC)c1,train,8,0,1,74906 +neg,NEG-C009246,COc1ccc(S(=O)(=O)N2CCC(S(=O)(=O)Cc3ccco3)C2)cc1Cl,train,5,0,1,462475 +neg,NEG-C009247,COc1ccc(S(=O)(=O)N2CCCC(S(C)(=O)=O)CC2)cc1C(=O)O,train,8,0,1,109828 +neg,NEG-C009248,COc1ccc(S(=O)(=O)N2CCCC2C(=O)NCc2csc(C)n2)cc1OC,train,5,0,1,228782 +neg,NEG-C009250,COc1ccc(S(=O)(=O)N2CCCc3cc(NC(=O)c4ccccc4Cl)ccc32)cc1,train,8,0,1,349596 +neg,NEG-C009251,COc1ccc(S(=O)(=O)NC(=O)C(C)OCC2CC2)cc1,train,8,0,1,74801 +neg,NEG-C009253,COc1ccc(S(=O)(=O)NC(=O)C2CCCOCC2)c(C)c1C,train,7,0,1,152134 +neg,NEG-C009254,COc1ccc(S(=O)(=O)NC(=O)Cc2ccc(Cl)cc2)cc1,train,5,0,1,512738 +neg,NEG-C009256,COc1ccc(S(=O)(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)cc1[N+](=O)[O-],train,8,0,1,472473 +neg,NEG-C009258,COc1ccc(S(=O)(=O)NC2CCC(=O)NC2=O)cc1,train,5,0,1,26858 +neg,NEG-C009259,COc1ccc(S(=O)(=O)NCC(=O)NC2CC2)cc1OC,train,8,0,1,49125 +neg,NEG-C009260,COc1ccc(S(=O)(=O)NCC(F)F)c(CC(=O)O)c1,train,5,0,1,14251 +neg,NEG-C009261,COc1ccc(S(=O)(=O)NCC(c2ccco2)c2cccs2)cc1Cl,train,5,0,1,163736 +neg,NEG-C009262,COc1ccc(S(=O)(=O)NCCC(=O)NC2CCCCCCC2)cc1,train,8,0,1,532004 +neg,NEG-C009265,COc1ccc(S(=O)(=O)NCCCC(=O)Nc2ccc(Sc3ccc(N)cc3)cc2)cc1,train,8,0,1,354988 +neg,NEG-C009267,COc1ccc(S(=O)(=O)NCCc2c[nH]c3ccccc23)cc1NC(C)=O,train,5,0,1,256529 +neg,NEG-C009269,COc1ccc(S(=O)(=O)NCCc2sc(-c3ccccc3)nc2C)cc1C,train,3,0,1,287169 +neg,NEG-C009270,COc1ccc(S(=O)(=O)NCc2cc(C(=O)O)c(C)o2)cc1C,train,5,0,1,97967 +neg,NEG-C009271,COc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCc3ccc(Cl)cn3)cc2)cc1,train,7,0,1,333391 +neg,NEG-C009272,COc1ccc(S(=O)(=O)NCc2cccs2)cc1OC,train,5,0,1,451768 +neg,NEG-C009274,COc1ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)c2ccccc12,train,8,0,1,141030 +neg,NEG-C009275,COc1ccc(S(=O)(=O)N[C@@H](CNc2nc(C)nc(N3CCC(c4ccc5c(n4)NCCC5)CC3)c2C)C(=O)O)cc1,train,5,0,1,497873 +neg,NEG-C009276,COc1ccc(S(=O)(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1,train,8,0,1,211055 +neg,NEG-C009277,COc1ccc(S(=O)(=O)N[C@H]2CC[C@@H](C(=O)O)C2)cc1F,train,8,0,1,45332 +neg,NEG-C009280,COc1ccc(S(=O)(=O)Nc2cc(-c3csc(C#N)c3)ccc2C)cc1,train,8,0,1,241733 +neg,NEG-C009281,COc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2OC)cc1N1CCNCC1,train,4,0,1,219975 +neg,NEG-C009282,COc1ccc(S(=O)(=O)Nc2ccc(-n3c(C)nc4ccccc4c3=O)cc2)cc1F,train,6,0,1,329214 +neg,NEG-C009283,COc1ccc(S(=O)(=O)Nc2ccc(-n3cccc3)cc2)cc1,train,8,0,1,466524 +neg,NEG-C009285,COc1ccc(S(=O)(=O)Nc2ccc(C(=O)O)cc2)cn1,train,8,0,1,38717 +neg,NEG-C009286,COc1ccc(S(=O)(=O)Nc2ccc(C)c(N3CCCCC3=O)c2)c(OC)c1,train,5,0,1,292750 +neg,NEG-C009287,COc1ccc(S(=O)(=O)Nc2ccc(CN3CCN(c4ccccn4)CC3)cc2)cc1,train,6,0,1,492625 +neg,NEG-C009289,COc1ccc(S(=O)(=O)Nc2ccc(N3CCCC3=O)c(C)c2)cc1OC,train,8,0,1,259376 +neg,NEG-C009291,COc1ccc(S(=O)(=O)Nc2cccc(N3CCCCC3=O)c2)cc1,train,7,0,1,217986 +neg,NEG-C009293,COc1ccc(S(=O)(=O)Nc2ccccc2CN(C)C/C=C/c2ccc(Cl)cc2)cc1,train,1,0,1,493801 +neg,NEG-C009294,COc1ccc(S(=O)(=O)Nc2cccnc2Nc2ccc(O)cc2)cc1,train,5,0,1,207710 +neg,NEG-C009297,COc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCCc2c[nH]c3ccccc23)cc1,train,1,0,1,318048 +neg,NEG-C009298,COc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCCc2c[nH]c3ccccc23)cc1C,train,5,0,1,341052 +neg,NEG-C009299,COc1ccc(S(=O)(=O)c2c(N)n(CC3CCCO3)c3nc4ccccc4nc23)cc1,train,8,0,1,334666 +neg,NEG-C009300,COc1ccc(S(=O)(=O)n2cc(CCC(=O)O)c3cc(OC)ccc32)cc1,train,8,0,1,251120 +neg,NEG-C009302,COc1ccc(S(C)(=O)=O)cc1S(=O)(=O)Nc1ccc2c(c1)CN(C)C(=O)N2,train,5,0,1,176570 +neg,NEG-C009303,COc1ccc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc1,train,10,0,1,122041 +neg,NEG-C009304,COc1ccc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc1O,train,13,0,1,122199 +neg,NEG-C009306,COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1O,train,4,0,1,338701 +neg,NEG-C009307,COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)cc3O2)cc1O,train,16,0,1,399869 +neg,NEG-C009308,COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1,train,5,0,1,399819 +neg,NEG-C009309,COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1O,train,9,0,1,399877 +neg,NEG-C009311,COc1ccc([C@@H]2C[C@H]2C(=O)NC2CC(C(=O)O)C2)cc1,train,8,0,1,140900 +neg,NEG-C009315,COc1ccc([C@H]2Oc3cc(O)cc(O)c3C(=O)[C@H]2[C@@H]2C(=O)c3c(O)cc(O)cc3O[C@@H]2c2ccc(OC)cc2)cc1,train,8,0,1,554347 +neg,NEG-C009316,COc1ccc2[nH]c(=O)c(C(=O)NC3CC3)cc2c1,train,5,0,1,61559 +neg,NEG-C009317,COc1ccc2[nH]c(=O)c(CCC(=O)NCCCN3CCCC(C)C3)cc2c1,train,6,0,1,345760 +neg,NEG-C009318,COc1ccc2[nH]c(=O)c3sccc3c2c1Br,train,6,0,2,34499 +neg,NEG-C009320,COc1ccc2[nH]c(C(=O)O)cc2c1,train,8,0,1,9773 +neg,NEG-C009321,COc1ccc2[nH]c(C(=O)O)cc2c1OC,train,5,0,1,12291 +neg,NEG-C009322,COc1ccc2[nH]c(C)c(-c3csc(NC(=O)C4CC(=O)OC4(C)C)n3)c2c1,train,8,0,1,482857 +neg,NEG-C009325,COc1ccc2[nH]cc(/C=C3\C(=O)Nc4ccc(NC(=O)CCN5CCCCC5)cc43)c2c1,train,5,0,1,386333 +neg,NEG-C009327,COc1ccc2[nH]cc(CC(=O)N3CCC(CS(C)(=O)=O)C3)c2c1,train,8,0,1,187284 +neg,NEG-C009329,COc1ccc2[nH]cc(CC(=O)N3CCN(C(=O)c4cccn4C)CC3)c2c1,train,8,0,1,318328 +neg,NEG-C009332,COc1ccc2[nH]cc(CC(N)C(=O)O)c2c1,train,5,0,1,450083 +neg,NEG-C009334,COc1ccc2[nH]cc(CCNC(=O)C(c3ccccc3)c3ccccc3)c2c1,train,8,0,1,375472 +neg,NEG-C009335,COc1ccc2[nH]cc(CCNC(=O)C3(c4ccccc4)CCOCC3)c2c1,train,5,0,1,355816 +neg,NEG-C009336,COc1ccc2[nH]cc(CCNC(=O)CC(Cn3cnnn3)c3ccc(Cl)cc3)c2c1,train,5,0,1,490076 +neg,NEG-C009337,COc1ccc2[nH]cc(CCNC(=O)CC3(Cn4cnnn4)CCCCC3)c2c1,train,5,0,1,324611 +neg,NEG-C009338,COc1ccc2[nH]cc(CCNC(=O)CC3(n4cccc4)CCOCC3)c2c1,train,5,0,1,342062 +neg,NEG-C009339,COc1ccc2[nH]cc(CCNC(=O)CC3CCN(C(=O)C4CCCCC4)CC3)c2c1,train,6,0,1,382157 +neg,NEG-C009340,COc1ccc2[nH]cc(CCNC(=O)CCc3c(C)c(C#N)c4[nH]c5ccccc5n4c3=O)c2c1,train,4,0,1,391516 +neg,NEG-C009341,COc1ccc2[nH]cc(CCNC(=O)Cc3ccc(F)cc3)c2c1,train,8,0,1,478880 +neg,NEG-C009342,COc1ccc2[nH]cc(CCNC(=O)[C@H](C(C)C)N3Cc4ccccc4C3=O)c2c1,train,5,0,1,368069 +neg,NEG-C009343,COc1ccc2[nH]cc(CCNC(=O)[C@H](CC(C)C)N3Cc4ccccc4C3=O)c2c1,train,5,0,1,379509 +neg,NEG-C009344,COc1ccc2[nH]cc(CCNC(=O)c3cc(-c4ccccn4)nc4ccccc34)c2c1,train,8,0,1,383667 +neg,NEG-C009346,COc1ccc2[nH]cc(CCNC(=O)c3ccc(NC(=O)C4=CSCCO4)cc3)c2c1,train,8,0,1,352445 +neg,NEG-C009349,COc1ccc2[nH]cc(CCNC(=O)c3nnn(Cc4ccccc4)c3-n3cccc3)c2c1,train,5,0,1,376063 +neg,NEG-C009351,COc1ccc2c(-c3ccc(CNS(N)(=O)=O)cc3)ccnc2c1,train,4,0,1,167918 +neg,NEG-C009354,COc1ccc2c(=O)c(C(=O)NCCc3cnc[nH]3)c[nH]c2c1,train,16,0,2,128199 +neg,NEG-C009355,COc1ccc2c(=O)cc(-c3nc(C(C)C)cs3)[nH]c2c1C,train,13,0,1,523609 +neg,NEG-C009357,COc1ccc2c(C(=S)N(C)CC(=O)O)cccc2c1C(F)(F)F,train,16,0,1,120635 +neg,NEG-C009358,COc1ccc2c(C)c(CC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)c(=O)oc2c1OC,train,8,0,1,375851 +neg,NEG-C009359,COc1ccc2c(C)c(CC(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)c(=O)oc2c1,train,8,0,1,363786 +neg,NEG-C009361,COc1ccc2c(C)c(CCC(=O)N[C@H](CC(C)C)C(=O)O)c(=O)oc2c1C,train,8,0,1,323779 +neg,NEG-C009362,COc1ccc2c(C)c(CCC(=O)N[C@H](CSCc3ccccc3)C(=O)O)c(=O)oc2c1C,train,8,0,1,378675 +neg,NEG-C009363,COc1ccc2c(C)c(CCC(=O)Nc3ccc(Cn4cncn4)cc3)c(=O)oc2c1,train,5,0,1,491856 +neg,NEG-C009364,COc1ccc2c(CCNC(=O)C(C)Sc3nnnn3-c3cccc(C)c3)c[nH]c2c1,train,5,0,1,338469 +neg,NEG-C009365,COc1ccc2c(Cl)c(C(=O)NNC(=O)C3CC3)sc2c1,train,9,0,2,58881 +neg,NEG-C009366,COc1ccc2c(NC(=O)Nc3cccc(C(F)(F)F)n3)ccnc2c1,train,8,0,1,157823 +neg,NEG-C009368,COc1ccc2c(NC3CCOC4(CCCC4)C3)ncnc2c1F,train,5,0,1,223808 +neg,NEG-C009369,COc1ccc2c(Nc3cc(NC(=O)c4cccc(C(C)(C)C#N)c4)ccc3C)ncnc2c1,train,8,0,1,391475 +neg,NEG-C009370,COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCN(C)C(=O)[C@@H]4C3)cc(-c3nc(C(C)C)cs3)nc2c1C,train,10,0,1,418005 +neg,NEG-C009371,COc1ccc2c(Oc3ccc(NC(=O)c4c(C)n(CC(C)(C)O)n(-c5ccccc5)c4=O)cc3F)ccnc2c1,train,8,0,1,408505 +neg,NEG-C009373,COc1ccc2c(c1)C(=O)N(CCc1ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc1)C(=O)C2(C)C,train,16,0,1,395057 +neg,NEG-C009374,COc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)O)c1nnc(C)n1-2,train,5,0,1,481430 +neg,NEG-C009375,COc1ccc2c(c1)C1(CCN(C(=O)Cc3ccc(OC)c(Cl)c3)C1)C(=O)N2,train,5,0,1,310160 +neg,NEG-C009376,COc1ccc2c(c1)C1(CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)C1)C(=O)N2C,train,6,0,1,315990 +neg,NEG-C009378,COc1ccc2c(c1)C=C1Cn3c-2c(C2CCCCC2)c2ccc(cc23)C(=O)NS(=O)(=O)N(C)CCOCCN(C)C1=O,train,4,0,1,498600 +neg,NEG-C009379,COc1ccc2c(c1)CC(C(=O)NCc1ccnc(-n3ccnc3)c1)CO2,train,5,0,1,283285 +neg,NEG-C009380,COc1ccc2c(c1)CC(C(=O)Nc1cc(C)[nH]n1)CO2,train,8,0,1,96517 +neg,NEG-C009381,COc1ccc2c(c1)CC(C(=O)O)CO2,train,5,0,1,13790 +neg,NEG-C009382,COc1ccc2c(c1)CCCC2(O)CNC(=O)c1ccc(-c2ccsc2)cc1,train,8,0,1,352981 +neg,NEG-C009383,COc1ccc2c(c1)NC(C(=O)O)CC2,train,3,0,1,14817 +neg,NEG-C009385,COc1ccc2c(c1)O[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)N2,train,5,0,1,105032 +neg,NEG-C009386,COc1ccc2c(c1)[C@@H](NC(=O)c1cnc(OC)nc1)CCO2,train,5,0,1,131184 +neg,NEG-C009387,COc1ccc2c(c1)[nH]c1c(C)nccc12,train,8,0,1,38432 +neg,NEG-C009389,COc1ccc2c(c1)c(C1=C(c3c[nH]c4ccccc34)C(=O)NC1=O)cn2CCCN(C)C,train,5,0,1,385391 +neg,NEG-C009390,COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1,train,10,0,1,241116 +neg,NEG-C009391,COc1ccc2c(c1)c(CC(=O)OCC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1,train,13,0,1,304980 +neg,NEG-C009392,COc1ccc2c(c1)cc(C(=O)N[C@@H](C)C(=O)NCCc1c[nH]c3ccccc13)n2C,train,5,0,1,367338 +neg,NEG-C009393,COc1ccc2c(c1)cc(C(=O)N[C@H](C(=O)NCCc1c[nH]c3ccccc13)C(C)C)n2C,train,5,0,1,495996 +neg,NEG-C009396,COc1ccc2c(c1OCc1ccccc1)C[C@@H](C(=O)O)N(C(=O)C(c1ccccc1)c1ccccc1)C2,train,8,0,1,410212 +neg,NEG-C009398,COc1ccc2c(ccn2CC(=O)N[C@@H](Cc2ccccc2)C(=O)O)c1,train,5,0,1,282619 +neg,NEG-C009399,COc1ccc2c(ccn2CC(=O)O)c1,train,5,0,1,12021 +neg,NEG-C009400,COc1ccc2c(ccn2CCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c1,train,5,0,1,352377 +neg,NEG-C009402,COc1ccc2cc(-c3nc(-c4ccc([S+](C)[O-])cc4)[nH]c3-c3ccncc3)ccc2c1,train,8,0,1,383459 +neg,NEG-C009403,COc1ccc2cc(/C=N/NC(=O)CN(c3cccc(C)c3)S(C)(=O)=O)c(Cl)nc2c1,train,8,0,1,310363 +neg,NEG-C009405,COc1ccc2cc(C(=O)N3CCC(CC(=O)NCCc4c[nH]c5ccc(OC)cc45)CC3)[nH]c2c1,train,6,0,1,399218 +neg,NEG-C009410,COc1ccc2cc(C(=O)N[C@@H](Cc3ccccc3)C(=O)NCc3ccco3)[nH]c2c1,train,5,0,1,364745 +neg,NEG-C009411,COc1ccc2cc(C(=O)O)[nH]c2c1,train,5,0,1,9781 +neg,NEG-C009413,COc1ccc2cc(OCC3(C(=O)O)CN(C(=O)c4ccc(F)cc4)C3)ccc2c1,train,8,0,1,349097 +neg,NEG-C009414,COc1ccc2cc(S(=O)(=O)N[C@H](CC(=O)N[C@H](Cc3ccc(CN4[C@H](C)CCC[C@@H]4C)cc3)C(=O)N(C)C(C)C)c3ccc4c(c3)OCO4)ccc2c1,train,6,0,1,420646 +neg,NEG-C009415,COc1ccc2cc(S(=O)(=O)Nc3cccc(O)c3)ccc2c1,train,8,0,1,163011 +neg,NEG-C009416,COc1ccc2cc(S(=O)(=O)Nc3ccccn3)ccc2c1,train,5,0,1,121122 +neg,NEG-C009417,COc1ccc2ccc(NCC3(C(N)=O)CCOCC3)nc2c1,train,5,0,1,183161 +neg,NEG-C009418,COc1ccc2ccccc2c1/C=N/NC(=O)CCC(=O)Nc1cc(C)ccc1C,train,5,0,1,366527 +neg,NEG-C009419,COc1ccc2ccccc2c1/C=N/NC(=O)Nc1ccccc1,train,5,0,1,533011 +neg,NEG-C009423,COc1ccc2nc(-c3ccc(NS(=O)(=O)c4cccc(C(F)(F)F)c4)cc3)cn2n1,train,5,0,1,274572 +neg,NEG-C009425,COc1ccc2nc(C)cc(C(=O)O)c2c1,train,5,0,1,23125 +neg,NEG-C009427,COc1ccc2nc(CN3CCN(CC(=O)N4CCCC4)CC3)[nH]c2c1,train,5,0,1,270634 +neg,NEG-C009428,COc1ccc2nc(NC(=O)CC3CCNCC3)sc2c1,train,5,0,1,102760 +neg,NEG-C009431,COc1ccc2nc(NC(=O)c3cccnc3Cl)sc2c1,train,8,0,1,55241 +neg,NEG-C009432,COc1ccc2nc(Nc3nc4ccccc4s3)sc2c1,train,8,0,1,82837 +neg,NEG-C009433,COc1ccc2nc(Nc3ncccc3C(=O)O)sc2c1,train,5,0,1,56734 +neg,NEG-C009434,COc1ccc2nc(SCc3cccc(I)c3)[nH]c2c1,train,5,0,1,85992 +neg,NEG-C009435,COc1ccc2nc(SCc3ncc(C)c(OC)c3C)[nH]c2c1,train,5,0,1,523959 +neg,NEG-C009437,COc1ccc2nc([S+]([O-])Cc3ncc(C)c(OC)c3C)[nH]c2c1,train,10,0,1,175986 +neg,NEG-C009440,COc1ccc2nccc(C(=O)CC[C@@H]3CCN(CC#Cc4cc(F)cc(F)c4F)C[C@@H]3C(=O)O)c2c1,train,1,0,1,397906 +neg,NEG-C009441,COc1ccc2nccc(C(=O)NC3CCS(=O)(=O)C3)c2c1,train,8,0,1,93774 +neg,NEG-C009443,COc1ccc2nccc(C(=O)NCCc3ccc(F)cc3)c2c1,train,8,0,1,243418 +neg,NEG-C009444,COc1ccc2nccc(C(=O)Nc3cc(C(C)(C)C)no3)c2c1,train,8,0,1,213711 +neg,NEG-C009448,COc1ccc2oc(-c3csc(NC(=O)C4CC4)n3)cc2c1,train,8,0,1,121106 +neg,NEG-C009449,COc1ccc2oc(-c3csc(NC(=O)Cc4ccc(F)cc4)n3)cc2c1,train,16,0,2,274645 +neg,NEG-C009450,COc1cccc(-c2[nH]c3ccccc3c2C2CCC(=O)N2C)c1,train,12,0,2,282194 +neg,NEG-C009453,COc1cccc(-c2cc(-c3cccs3)c(C#N)c(=O)[nH]2)c1,train,4,0,1,156870 +neg,NEG-C009454,COc1cccc(-c2cc(=O)n3[nH]c(-c4ccccc4)nc3n2)c1,train,8,0,1,200590 +neg,NEG-C009456,COc1cccc(-c2cc(C(=O)Nc3cc(CO)ccc3C)[nH]n2)c1,train,8,0,1,533433 +neg,NEG-C009458,COc1cccc(-c2cc(F)c(Nc3ncccc3C(=O)O)c(F)c2)c1,train,8,0,1,477650 +neg,NEG-C009459,COc1cccc(-c2cc(NC(=O)C3CCOCC3)n(C)n2)c1,train,8,0,1,183183 +neg,NEG-C009461,COc1cccc(-c2cc3nc(-c4ccccc4)cc(=O)n3[nH]2)c1,train,8,0,1,240221 +neg,NEG-C009462,COc1cccc(-c2cc3nc(-c4cccnc4)c(C#N)c(N)n3n2)c1,train,8,0,1,239626 +neg,NEG-C009463,COc1cccc(-c2ccc(NC(=O)C3=C(C(=O)O)CCC3)c(F)c2)c1,train,8,0,1,277765 +neg,NEG-C009464,COc1cccc(-c2ccc([C@@H](Oc3cc(-c4ccc(C[C@H](N)C(=O)O)cc4)nc(N)n3)C(F)(F)F)cc2)c1,train,5,0,1,397914 +neg,NEG-C009465,COc1cccc(-c2nc(=O)c3ccccc3[nH]2)c1,train,5,0,1,83974 +neg,NEG-C009466,COc1cccc(-c2nc(C(=O)N3CCOCC3(C)C)c(C)[nH]2)c1,train,8,0,1,227972 +neg,NEG-C009467,COc1cccc(-c2nc(C)c(C(=O)N[C@@H](CCSC)C(=O)O)s2)c1,train,5,0,1,180511 +neg,NEG-C009469,COc1cccc(-c2nc(C)c(C(=O)O)s2)c1,train,5,0,1,23267 +neg,NEG-C009472,COc1cccc(-c2nc(CC(=O)N[C@@H](Cc3ccccc3)C(=O)O)cs2)c1OC,train,8,0,1,334330 +neg,NEG-C009473,COc1cccc(-c2nc3c(c(S(C)(=O)=O)nn3-c3ccccc3)c(=O)[nH]2)c1OC,train,8,0,1,278431 +neg,NEG-C009474,COc1cccc(-c2nnc(NC(=O)Cc3ccc(F)cc3)o2)c1,train,5,0,1,159443 +neg,NEG-C009475,COc1cccc(-c2nnc(NC(=O)c3ccnn3C(C)C)o2)c1,train,8,0,1,131990 +neg,NEG-C009478,COc1cccc(/C=N/NC(=O)C(C)n2nnc3ccccc32)c1,train,5,0,1,168848 +neg,NEG-C009479,COc1cccc(/C=N/NC(=O)C2CCN(Cc3ccc(F)cc3Cl)CC2)c1OC,train,8,0,1,338952 +neg,NEG-C009480,COc1cccc(/C=N/NC(=O)CCc2c(C)n[nH]c2C)c1OC,train,5,0,1,188603 +neg,NEG-C009483,COc1cccc(C(=O)COc2ccc(CC3SC(=O)NC3=O)cc2)c1,train,8,0,1,244518 +neg,NEG-C009484,COc1cccc(C(=O)N/N=C(/c2ccccc2F)c2c(C)[nH]n(-c3ccccc3)c2=O)c1,train,8,0,1,373977 +neg,NEG-C009487,COc1cccc(C(=O)NC(CO)CC(C)C)c1,train,5,0,1,77507 +neg,NEG-C009489,COc1cccc(C(=O)NCC(=O)N2CCC(c3c[nH]c4ncccc34)CC2)c1,train,8,0,1,338145 +neg,NEG-C009490,COc1cccc(C(=O)NCC(=O)N2CCCCC2c2nnc(C3CCC3)o2)c1,train,4,0,1,322116 +neg,NEG-C009491,COc1cccc(C(=O)NCC(=O)NC2CCC(=O)NC2C2CCCO2)c1,train,5,0,1,267320 +neg,NEG-C009493,COc1cccc(C(=O)NCC(=O)NCC2CCN(c3ccncc3)CC2)c1,train,5,0,1,321968 +neg,NEG-C009494,COc1cccc(C(=O)NCC(O)c2ccc(-c3ccco3)o2)c1,train,8,0,1,208473 +neg,NEG-C009495,COc1cccc(C(=O)NCC(c2ccccc2)c2c[nH]c3ccccc23)c1,train,6,0,1,363677 +neg,NEG-C009497,COc1cccc(C(=O)NCCNC(=O)c2cnccn2)c1,train,7,0,1,457539 +neg,NEG-C009498,COc1cccc(C(=O)NCCS(=O)(=O)NCc2ccc(F)cc2)c1,train,8,0,1,174795 +neg,NEG-C009500,COc1cccc(C(=O)NCc2ccnc(-c3cnn(C)c3)c2)c1,train,8,0,1,473007 +neg,NEG-C009501,COc1cccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)c1C,train,8,0,1,343027 +neg,NEG-C009502,COc1cccc(C(=O)NN2C(=O)c3ccc(Br)cc3C2=O)c1,train,5,0,1,116193 +neg,NEG-C009503,COc1cccc(C(=O)N[C@H]2CCC(=O)N[C@@H]2c2ccccc2)c1,train,5,0,1,252477 +neg,NEG-C009506,COc1cccc(C(=O)Nc2c3c(nn2C(C)(C)C)CS(=O)(=O)C3)c1OC,train,8,0,1,228761 +neg,NEG-C009507,COc1cccc(C(=O)Nc2ccc(C)c(-n3cnnn3)c2)c1OC,train,8,0,1,169004 +neg,NEG-C009508,COc1cccc(C(=O)Nc2ccc(OCCN3CCOCC3)c(-c3ccnn3C)c2)c1,train,5,0,1,368967 +neg,NEG-C009510,COc1cccc(C(=O)Nc2cccc(-c3ccccc3)c2)c1,train,8,0,1,276919 +neg,NEG-C009512,COc1cccc(C(=O)Nc2ccccc2NC(=O)c2cccc(OC)c2)c1,train,8,0,1,331675 +neg,NEG-C009513,COc1cccc(C(=O)Nc2oc3ccccc3c(=O)c2-c2ccccc2)c1,train,8,0,1,546700 +neg,NEG-C009514,COc1cccc(C(=S)NCS(=O)(=O)c2ccc(C)cc2)c1,train,5,0,1,132676 +neg,NEG-C009516,COc1cccc(C(C2C(=O)N(c3ccccc3)N=C2C)C2C(=O)N(c3ccccc3)N=C2C)c1OC,train,8,0,1,402254 +neg,NEG-C009518,COc1cccc(C(CNC(=O)N2CCC(C)(C(=O)O)CC2)OC)c1,train,5,0,1,235004 +neg,NEG-C009519,COc1cccc(C(CNC(=O)Nc2cccs2)OC)c1,train,8,0,1,99276 +neg,NEG-C009520,COc1cccc(C(CNC(=O)c2cc3ccccc3[nH]2)OC)c1,train,8,0,1,252701 +neg,NEG-C009521,COc1cccc(C(CNC(C)=O)c2c[nH]c3ccccc23)c1OC,train,5,0,1,483104 +neg,NEG-C009524,COc1cccc(C2(C(=O)NS(=O)(=O)c3cc(Br)cc(C#N)c3)CC2)c1,train,8,0,1,201146 +neg,NEG-C009525,COc1cccc(C2(NC(=O)C3CCCc4c(O)cccc43)CC2)c1,train,6,0,1,316505 +neg,NEG-C009527,COc1cccc(C2C(C(=O)O)CC(=O)N2C)c1,train,8,0,1,44581 +neg,NEG-C009529,COc1cccc(C2C3=C(COC3=O)Nc3c2c(=O)n(C)c(=O)n3C)c1OC,train,8,0,1,249788 +neg,NEG-C009530,COc1cccc(C2CCCN2S(=O)(=O)c2cnn(CC(=O)O)c2)c1,train,8,0,1,139549 +neg,NEG-C009531,COc1cccc(C2N=C(Nc3ccc(C)cc3C)Nc3nc(C)cc(=O)n32)c1,train,8,0,1,336544 +neg,NEG-C009532,COc1cccc(C=NNC(=O)COc2ccc(Cl)cc2)c1OCc1ccccc1,train,7,0,1,546878 +neg,NEG-C009534,COc1cccc(CC(=O)N2C[C@H]3C[C@@H]2CC3NS(=O)(=O)c2ccccc2)c1,train,5,0,1,317873 +neg,NEG-C009537,COc1cccc(CC(=O)N[C@@H]2c3ccccc3C[C@@H]2O)c1,train,5,0,1,215429 +neg,NEG-C009540,COc1cccc(CC2CCCN2C(=O)Nc2ccc(-n3nc(C)cc3C)nc2)c1,train,5,0,1,492890 +neg,NEG-C009542,COc1cccc(CC2NC(=O)N(C3CCOC3C)C2=O)c1,train,5,0,1,142753 +neg,NEG-C009543,COc1cccc(CCC(=O)N2CCC(c3n[nH]c(C)n3)CC2)c1,train,5,0,1,476490 +neg,NEG-C009544,COc1cccc(CCC(=O)N2CCC(n3cc(C(=O)O)cn3)CC2)c1OC,train,8,0,1,295187 +neg,NEG-C009547,COc1cccc(CCC(=O)Nc2ccc3c(c2)Sc2ncccc2C(=O)N3C)c1,train,7,0,1,349960 +neg,NEG-C009548,COc1cccc(CCCN2C(=O)N[C@@H](Cc3cnc[nH]3)C2=O)c1,train,8,0,1,469207 +neg,NEG-C009549,COc1cccc(CCNC(=O)Nc2c[nH]c3ccccc23)c1,train,8,0,1,473750 +neg,NEG-C009550,COc1cccc(CCNS(=O)(=O)N2CCC(C(=O)O)CC2)c1,train,8,0,1,514691 +neg,NEG-C009551,COc1cccc(CCNc2cc(-n3ccnc3C)ncn2)c1,train,8,0,1,176930 +neg,NEG-C009552,COc1cccc(CCc2ccccc2OCC(CN(C)C)OC(=O)CCC(=O)O)c1,train,9,0,1,371201 +neg,NEG-C009556,COc1cccc(CNC(=O)C2(C)CCCN(C(=O)Nc3ccc4c(c3)OCCO4)C2)c1,train,8,0,1,369414 +neg,NEG-C009558,COc1cccc(CNC(=O)C2CCCN(S(=O)(=O)c3cccc4nsnc34)C2)c1,train,5,0,1,287869 +neg,NEG-C009560,COc1cccc(CNC(=O)CN2CCC3(CC2)N=C(c2ccc(C)c(C)c2)C(=O)N3)c1,train,8,0,1,379970 +neg,NEG-C009561,COc1cccc(CNC(=O)Cc2cccc(O)c2)c1,train,8,0,1,132502 +neg,NEG-C009562,COc1cccc(CNC(=O)Cn2ncc3c(c2=O)N(C2CC2)C(=O)CS3)c1,train,4,0,1,254268 +neg,NEG-C009563,COc1cccc(CNC(=O)c2nc3scc(COCc4ccc(C(=O)O)cc4)c3c(=O)[nH]2)c1,train,8,0,1,363135 +neg,NEG-C009564,COc1cccc(CNc2ccc(S(=O)(=O)Nc3nc4ccccc4s3)cc2)c1O,train,8,0,1,486019 +neg,NEG-C009565,COc1cccc(CNc2ncn[nH]2)c1OCc1ccc(Cl)cc1,train,5,0,1,522911 +neg,NEG-C009567,COc1cccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)c1,train,5,0,1,514681 +neg,NEG-C009568,COc1cccc(Cn2c(SCC(=O)NCc3ccccc3)nc3c(oc4ccccc43)c2=O)c1,train,5,0,1,390997 +neg,NEG-C009571,COc1cccc(N2CC(NC(=O)NCc3ccco3)CC2=O)c1,train,5,0,1,176358 +neg,NEG-C009572,COc1cccc(N2CC(NC(=O)c3cccc(C(N)=O)c3)CC2=O)c1,train,8,0,1,533763 +neg,NEG-C009573,COc1cccc(N2CCN(C(=O)c3[nH]ncc3C)CC2)c1,train,5,0,1,519059 +neg,NEG-C009574,COc1cccc(N2CCN(C(=O)c3c[nH]c(=O)cc3OC)CC2)c1,train,4,0,1,221512 +neg,NEG-C009575,COc1cccc(N2CCN(C(=O)c3cccc(=O)[nH]3)CC2)c1,train,5,0,1,175430 +neg,NEG-C009577,COc1cccc(N2CCN(C3=Nc4c(F)cccc4[C@H](CC(=O)O)N3c3cc(C(F)(F)F)ccc3OC)CC2)c1,train,15,0,1,553323 +neg,NEG-C009579,COc1cccc(NC(=O)/C=C/c2ccc(Cl)cc2)c1,train,8,0,1,120269 +neg,NEG-C009580,COc1cccc(NC(=O)C2(c3ccccc3)CCOCC2)c1,train,4,0,1,534524 +neg,NEG-C009581,COc1cccc(NC(=O)C2C(C(=O)O)C3C=CC2C32CC2)c1,train,5,0,1,215647 +neg,NEG-C009582,COc1cccc(NC(=O)C2CCCN(c3nc4ccsc4c(=O)n3-c3cccc(OC)c3)C2)c1,train,5,0,1,385489 +neg,NEG-C009583,COc1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4[nH]c(=O)sc4c3)CC2)c1,train,6,0,1,285111 +neg,NEG-C009584,COc1cccc(NC(=O)C2CCN(c3nc4ccc(-c5cncnc5)nc4s3)CC2)c1,train,5,0,1,351545 +neg,NEG-C009585,COc1cccc(NC(=O)C2CCN(c3nnc4c(Cl)cccn34)CC2)c1,train,5,0,1,479391 +neg,NEG-C009586,COc1cccc(NC(=O)CNC(=O)c2cc3c(s2)CCCC3)c1,train,8,0,1,217538 +neg,NEG-C009589,COc1cccc(NC(=O)N2CC3CCCC3(COc3ncc(F)cn3)C2)c1,train,5,0,1,289130 +neg,NEG-C009591,COc1cccc(NC(=O)N2CCCC(N(C)c3ncnc(C(C)C)c3F)C2)c1,train,4,0,1,543704 +neg,NEG-C009592,COc1cccc(NC(=O)N2CCCC2Cn2cncn2)c1,train,7,0,1,103729 +neg,NEG-C009593,COc1cccc(NC(=O)NC(=S)NC(=O)c2ccccc2)c1,train,8,0,1,516365 +neg,NEG-C009594,COc1cccc(NC(=O)NC2CC3CCC(C2)N3C2CCOCC2)c1OC,train,4,0,1,326422 +neg,NEG-C009595,COc1cccc(NC(=O)NC2CCCc3nn(C)cc32)c1,train,5,0,1,519129 +neg,NEG-C009596,COc1cccc(NC(=O)NCC#CCN(C)Cc2ccccc2)c1OC,train,5,0,1,542847 +neg,NEG-C009597,COc1cccc(NC(=O)NCC(C)(O)c2ccco2)c1OC,train,5,0,1,143075 +neg,NEG-C009598,COc1cccc(NC(=O)NCC2(c3cccs3)CC2)c1,train,5,0,1,134647 +neg,NEG-C009599,COc1cccc(NC(=O)NCC2CC(=O)N(c3ccc(F)cc3)C2)c1OC,train,5,0,1,286529 +neg,NEG-C009601,COc1cccc(NC(=O)NCCn2nc(-c3ccsc3)cc2C2CC2)c1OC,train,5,0,1,318484 +neg,NEG-C009602,COc1cccc(NC(=O)Nc2cc(-c3cn4ccccc4n3)ccc2C)c1,train,5,0,1,331837 +neg,NEG-C009603,COc1cccc(NC(=O)Nc2ccc3c(c2)N(C)C(=O)C(C)(C)CO3)c1OC,train,5,0,1,320227 +neg,NEG-C009605,COc1cccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2cc3ccccc3o2)c1,train,8,0,1,550192 +neg,NEG-C009606,COc1cccc(NC(=O)c2cnn3c2NC2=C(C(=O)CC(C)(C)C2)C3c2ccccc2)c1,train,6,0,1,385451 +neg,NEG-C009607,COc1cccc(NC(=S)NC(=O)c2cc3ccccc3o2)c1,train,5,0,1,159670 +neg,NEG-C009608,COc1cccc(NCC(=O)Nc2ncc(Cc3cccc(Cl)c3)s2)c1,train,4,0,1,244881 +neg,NEG-C009609,COc1cccc(NCc2n[nH]c(=S)n2C2CCCCC2)c1,train,8,0,1,149651 +neg,NEG-C009610,COc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(I)cc23)c1,train,13,0,2,472242 +neg,NEG-C009611,COc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(S(=O)(=O)c4cccc(C(=O)N(C)C)c4)cc23)c1,train,8,0,1,391740 +neg,NEG-C009612,COc1cccc(Nc2cc(C(=O)N3CCSCC3)nc3ccc(C)cc23)c1,train,8,0,1,336044 +neg,NEG-C009613,COc1cccc(Nc2cc(C)c(C#N)c3nc4ccccc4n23)c1,train,8,0,1,275636 +neg,NEG-C009614,COc1cccc(Nc2nc(N3CCN(c4ccccc4OC)CC3)nc3c2cnn3C)c1,train,4,0,1,368405 +neg,NEG-C009615,COc1cccc(Nc2nc(Nc3cccc(C(F)(F)F)c3)nc(N3CCOCC3)n2)c1,train,4,0,1,541778 +neg,NEG-C009616,COc1cccc(O)c1-c1cc(=O)c2c(O)c(OC)c(OC)c(OC)c2o1,train,8,0,1,247949 +neg,NEG-C009617,COc1cccc(O)c1C(=O)O,train,5,0,1,438621 +neg,NEG-C009618,COc1cccc(OC(F)(F)F)c1C(=O)O,train,5,0,1,444628 +neg,NEG-C009619,COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1,train,5,0,1,362685 +neg,NEG-C009620,COc1cccc(OC)c1C(=O)NC(=S)Nc1cccc(-c2nn3c(C)nnc3s2)c1,train,5,0,1,481999 +neg,NEG-C009621,COc1cccc(OC)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O,train,10,0,1,180612 +neg,NEG-C009622,COc1cccc(OC)c1C(=O)Nc1cccc(NC(=O)c2ccccc2C)c1,train,8,0,1,351053 +neg,NEG-C009623,COc1cccc(OC)c1C(=O)Nc1nnc(-c2ccccc2C)s1,train,5,0,1,207555 +neg,NEG-C009624,COc1cccc(OC)c1CCC(=O)c1ccc(O)cc1,train,8,0,1,173573 +neg,NEG-C009626,COc1cccc(OCCCN)c1-c1cc(Nc2cnc(C#N)cn2)n[nH]1,train,18,0,1,215247 +neg,NEG-C009627,COc1cccc(Oc2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)ncnc2OCCO)c1,train,5,0,1,357004 +neg,NEG-C009628,COc1cccc(Oc2ccc(C(F)(F)F)cc2NC(=O)c2ccc(O)c(OC)c2)c1,train,5,0,1,329082 +neg,NEG-C009629,COc1cccc(S(=O)(=O)N2CCC(CCC(=O)O)CC2)c1,train,8,0,1,109722 +neg,NEG-C009630,COc1cccc(S(=O)(=O)NC2CCC(Oc3ncc(F)cn3)CC2)c1,train,10,0,2,179417 +neg,NEG-C009633,COc1cccc2c(=O)cc(C)n(CC(=O)Nc3ccccc3)c12,train,4,0,1,246317 +neg,NEG-C009634,COc1cccc2c(C)c(C(=O)O)oc12,train,5,0,1,504016 +neg,NEG-C009637,COc1cccc2c(N[C@@H]3CC(Cn4ccnc4)C[C@H]3O)ncnc12,train,8,0,1,474814 +neg,NEG-C009639,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@@H](O)[C@H](C)O1,train,13,0,1,392938 +neg,NEG-C009640,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1,train,10,0,1,392943 +neg,NEG-C009641,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O,train,1,0,1,306125 +neg,NEG-C009642,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1,train,5,0,1,392925 +neg,NEG-C009643,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](NC(=O)OCc2ccc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)c([N+](=O)[O-])c2)[C@H](O)[C@H](C)O1,train,8,0,1,420020 +neg,NEG-C009644,COc1cccc2c1CCC2NS(=O)(=O)c1cn[nH]c1,train,8,0,1,43573 +neg,NEG-C009649,COc1cccc2c1c(O)c(C(=O)N(C)c1ccc(C(F)(F)F)cc1)c(=O)n2C,train,5,0,1,276371 +neg,NEG-C009650,COc1cccc2cc(-c3nc(C4CCC(C(=O)O)CC4)n4ncnc(N)c34)[nH]c12,train,8,0,1,314263 +neg,NEG-C009652,COc1cccc2cc(C(=O)CC3(O)C(=O)N(C)c4ccc(Br)cc43)c(=O)oc12,train,5,0,1,303102 +neg,NEG-C009653,COc1cccc2cc(C(=O)NC3CN(c4cnccn4)C3)oc12,train,8,0,1,165118 +neg,NEG-C009654,COc1cccc2cc(C(=O)NCC(C)(O)CCSC)oc12,train,8,0,1,147456 +neg,NEG-C009655,COc1cccc2cc(C(=O)NCC(C)(O)Cc3ccco3)oc12,train,5,0,1,215796 +neg,NEG-C009656,COc1cccc2cc(C(=O)NCC3(N4CCOCC4)CCSCC3)oc12,train,5,0,1,296696 +neg,NEG-C009657,COc1cccc2cc(C(=O)NCC3(O)CCOCC3)oc12,train,5,0,1,140962 +neg,NEG-C009658,COc1cccc2cc(C(=O)NCCC(O)c3ccccc3)oc12,train,8,0,1,250911 +neg,NEG-C009659,COc1cccc2cc(C(=O)O)oc12,train,8,0,1,8633 +neg,NEG-C009660,COc1cccc2ccn(CCC(=O)N[C@@H](CC(C)C)C(=O)O)c12,train,5,0,1,231228 +neg,NEG-C009661,COc1cccc2ccn(CCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)c12,train,5,0,1,542161 +neg,NEG-C009662,COc1cccc2ccn(CCC(=O)N[C@H](CCCNC(N)=O)C(=O)O)c12,train,8,0,1,531481 +neg,NEG-C009663,COc1ccccc1-c1cc(C(=O)N2CC(n3nccn3)C2)[nH]n1,train,5,0,1,516911 +neg,NEG-C009664,COc1ccccc1-c1cc(C(=O)N2CCN(c3cc(=O)n(C)c(=O)n3C)CC2)[nH]n1,train,5,0,1,318935 +neg,NEG-C009665,COc1ccccc1-c1cc(C(F)(F)F)nc(S(=O)(=O)CCCC(=O)Nc2ccccc2F)n1,train,8,0,1,330232 +neg,NEG-C009666,COc1ccccc1-c1cc(NC(=O)C(C(C)C)N2CCCC2=O)n[nH]1,train,8,0,1,535704 +neg,NEG-C009669,COc1ccccc1-c1ccc(=O)n(CC(=O)Nc2ccccc2-c2ccc(=O)n(C)n2)n1,train,5,0,1,363250 +neg,NEG-C009671,COc1ccccc1-c1ccc(N2CC(N(C)S(=O)(=O)c3c(C)n[nH]c3C)C2)nn1,train,8,0,1,540025 +neg,NEG-C009673,COc1ccccc1-c1n[nH]c(=S)n1-c1ccc(Cl)cc1,train,5,0,1,83320 +neg,NEG-C009674,COc1ccccc1-c1nc(C2CCN(C(=O)c3cc4cc(Cl)ccc4[nH]3)CC2)no1,train,8,0,1,349648 +neg,NEG-C009675,COc1ccccc1-c1nc(CC(=O)N[C@@H](CC(C)C)C(=O)O)cs1,train,5,0,1,224877 +neg,NEG-C009676,COc1ccccc1-c1nc(CC(=O)N[C@@H](Cc2ccccc2)C(=O)O)cs1,train,5,0,1,541669 +neg,NEG-C009677,COc1ccccc1-c1nc(CC(=O)N[C@H](CCCNC(N)=O)C(=O)O)cs1,train,5,0,1,226075 +neg,NEG-C009678,COc1ccccc1-c1ncc(C(=O)O)cn1,train,8,0,1,21961 +neg,NEG-C009679,COc1ccccc1-c1nccc(COc2ccccc2C[C@@H](Oc2ncnc3sc(-c4ccc(F)cc4)c(-c4ccc(OCCN5CCN(C)CC5)c(Cl)c4C)c23)C(=O)O)n1,train,5,0,1,423106 +neg,NEG-C009682,COc1ccccc1-c1noc(CCCC(=O)Nc2ccc(C(=O)N3CCCCC3)cc2)n1,train,7,0,1,379013 +neg,NEG-C009683,COc1ccccc1-c1noc(CCCC(=O)Nc2nnc(SC)s2)n1,train,4,0,1,132058 +neg,NEG-C009686,COc1ccccc1-n1cc(C(=O)O)ccc1=O,train,5,0,1,506803 +neg,NEG-C009688,COc1ccccc1/C=N/NC(=O)Cn1nc2ccccc2n1,train,8,0,1,461882 +neg,NEG-C009689,COc1ccccc1/C=N/NC(=O)c1[nH]ncc1Br,train,16,0,2,505199 +neg,NEG-C009693,COc1ccccc1C(=O)N1CCOCC1CC(=O)O,train,5,0,1,70518 +neg,NEG-C009694,COc1ccccc1C(=O)NC(c1ccccc1)c1c(O)ccc2ccccc12,train,8,0,1,374216 +neg,NEG-C009695,COc1ccccc1C(=O)NC1CCN(C(=O)c2cc(-c3ccc(C)cc3C)n[nH]2)CC1,train,6,0,1,378917 +neg,NEG-C009696,COc1ccccc1C(=O)NCC(=O)N1CCn2c(nnc2C2CC2)C1,train,5,0,1,222295 +neg,NEG-C009697,COc1ccccc1C(=O)NCC(c1ccccc1)c1c[nH]c2ccccc12,train,4,0,1,363689 +neg,NEG-C009698,COc1ccccc1C(=O)Nc1ccc(-c2nnc(SCC(=O)Nc3ccc(C)cc3)n2C)cc1,train,5,0,1,384765 +neg,NEG-C009699,COc1ccccc1C(=O)Nc1cccc(NC(=O)c2cccc(C)c2)c1,train,5,0,1,331595 +neg,NEG-C009703,COc1ccccc1C(O)(C(=O)NNc1cccc(Br)n1)c1ccccc1OC,train,5,0,1,307726 +neg,NEG-C009705,COc1ccccc1C1(CNC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)CCOCC1,train,5,0,1,370209 +neg,NEG-C009706,COc1ccccc1C1C(C(=O)Nc2ccccc2)=C(C)Nc2nc3ccccc3n21,train,8,0,1,374478 +neg,NEG-C009707,COc1ccccc1C1C(C(C)=O)=C(O)C(=O)N1CCN(C)C,train,5,0,1,187172 +neg,NEG-C009709,COc1ccccc1CC(=O)N1CCC(CC(=O)O)CC1,train,5,0,1,147296 +neg,NEG-C009711,COc1ccccc1CC(C(=O)O)N(C)C(=O)c1ccccc1,train,5,0,1,215613 +neg,NEG-C009713,COc1ccccc1CCC(=O)Nc1cc(-c2cccnc2)no1,train,8,0,1,207329 +neg,NEG-C009714,COc1ccccc1CCC(=O)Nc1cnc(-c2cccc(O)c2)nc1,train,8,0,1,280185 +neg,NEG-C009715,COc1ccccc1CCNC(=O)C1CCCc2sc(NC(=O)c3ccccc3)nc21,train,8,0,1,493848 +neg,NEG-C009716,COc1ccccc1CCNC(=O)c1cn(C)c2c(=O)n(-c3ccc(Cl)cc3)c(=O)[nH]c12,train,11,0,2,349692 +neg,NEG-C009717,COc1ccccc1CCNC(=O)c1n[nH]c2c1C[C@H](C)O[C@@H]2C,train,8,0,1,227964 +neg,NEG-C009718,COc1ccccc1CN(C(=O)c1cncc(C(=O)O)c1)C1CC1,train,5,0,1,210690 +neg,NEG-C009719,COc1ccccc1CN(C1CC1)S(=O)(=O)c1[nH]ncc1C(=O)O,train,8,0,1,458415 +neg,NEG-C009721,COc1ccccc1CN(CCO)C(=O)c1ccc2c(c1)NC(=O)C(C)N2C,train,5,0,1,320069 +neg,NEG-C009722,COc1ccccc1CN1C(=O)N[C@@H](CCC(=O)NCCc2c[nH]c3ccc(F)cc23)C1=O,train,5,0,1,366384 +neg,NEG-C009723,COc1ccccc1CNC(=O)C1CCCN(C(=O)c2ccc3[nH]ncc3c2)C1,train,8,0,1,338112 +neg,NEG-C009724,COc1ccccc1CNC(=O)CSc1nc2c(-c3ccccc3)c[nH]c2c(=O)n1C,train,8,0,1,351290 +neg,NEG-C009725,COc1ccccc1CNC(=O)Cn1c(N)nc(C)cc1=O,train,5,0,1,100693 +neg,NEG-C009726,COc1ccccc1CNC(=O)Cn1nc(C(=O)Nc2ccc(C)cc2)ccc1=O,train,5,0,1,489808 +neg,NEG-C009729,COc1ccccc1CNC(=O)c1nnc(-c2ccc(S(=O)(=O)N(C)C)cc2)o1,train,5,0,1,254290 +neg,NEG-C009730,COc1ccccc1CNC(=S)NCCc1ccccc1,train,5,0,1,469115 +neg,NEG-C009733,COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)NCc2ccccc2)cc1,train,8,0,1,334208 +neg,NEG-C009734,COc1ccccc1N1CC(C(=O)N2CCC(=O)Nc3ccncc32)CC1=O,train,5,0,1,283416 +neg,NEG-C009735,COc1ccccc1N1CC(C(=O)Nc2nccs2)CC1=O,train,5,0,1,90750 +neg,NEG-C009736,COc1ccccc1N1CC(C(=O)O)CC1=O,train,8,0,1,449637 +neg,NEG-C009737,COc1ccccc1N1CC(C(=O)O)CCC1=O,train,8,0,1,44549 +neg,NEG-C009740,COc1ccccc1N1CCC(NC(=O)Nc2cccc(F)c2)C1,train,5,0,1,216650 +neg,NEG-C009742,COc1ccccc1N1CCN(C(=O)c2c[nH]c3c(c(C)nn3-c3ccccc3)c2=O)CC1,train,7,0,1,376822 +neg,NEG-C009743,COc1ccccc1N1CCN(CC(=O)Nc2cccnc2)C1=O,train,3,0,1,172519 +neg,NEG-C009744,COc1ccccc1N1CCN(CCCNc2cc(=O)n(C)c(=O)n2C)CC1,train,27,0,1,300437 +neg,NEG-C009745,COc1ccccc1NC(=O)C1CCCN(S(C)(=O)=O)C1,train,8,0,1,75504 +neg,NEG-C009746,COc1ccccc1NC(=O)CC1Sc2ccccc2NC1=O,train,5,0,1,466511 +neg,NEG-C009747,COc1ccccc1NC(=O)Cc1noc([C@@H]2Cc3ccccc3N2C(C)=O)n1,train,5,0,1,309152 +neg,NEG-C009748,COc1ccccc1NC(=O)Cn1cc(-c2ccccc2)nn1,train,4,0,1,466913 +neg,NEG-C009752,COc1ccccc1NC(=O)NCCn1nc(-c2cnccn2)cc1C1CC1,train,5,0,1,288169 +neg,NEG-C009753,COc1ccccc1NC(=O)Nc1cccc(-c2ccc(N3CCN(C)CC3)nn2)c1,train,5,0,1,356403 +neg,NEG-C009754,COc1ccccc1NC(=S)NNC(=O)c1ccccc1,train,8,0,1,90564 +neg,NEG-C009756,COc1ccccc1NCC(=O)N/N=C/c1sccc1C,train,5,0,1,96340 +neg,NEG-C009757,COc1ccccc1NS(=O)(=O)CCOc1ccc(F)cc1,train,10,0,1,93204 +neg,NEG-C009758,COc1ccccc1NS(=O)(=O)c1c[nH]c2ncccc12,train,8,0,1,453690 +neg,NEG-C009759,COc1ccccc1NS(=O)(=O)c1cc(C(=O)O)ccc1F,train,5,0,1,57990 +neg,NEG-C009760,COc1ccccc1Nc1nc2nonc2nc1N/N=C/c1ccc(Br)cc1,train,5,0,1,199604 +neg,NEG-C009761,COc1ccccc1OC(C)C(=O)Nc1cccc(C(=O)N2CCC(C)CC2)c1,train,5,0,1,493050 +neg,NEG-C009762,COc1ccccc1OCC(=O)N/N=C/c1c[nH]c2ccccc12,train,8,0,1,207361 +neg,NEG-C009763,COc1ccccc1OCC(=O)NCC(c1ccccc1)c1c[nH]c2ccccc12,train,5,0,1,375578 +neg,NEG-C009766,COc1ccccc1OCC(=O)Nc1c(C#N)c(C)c(C)n1Cc1ccco1,train,8,0,1,311335 +neg,NEG-C009767,COc1ccccc1OCC(=O)Nc1ccc2c(c1)CC(=O)N2C,train,5,0,1,210867 +neg,NEG-C009768,COc1ccccc1OCC(=O)Nc1ccc2c(c1)Sc1ncccc1C(=O)N2C(C)C,train,5,0,1,364789 +neg,NEG-C009769,COc1ccccc1OCCNCC(O)COc1cccc2[nH]c3ccccc3c12,train,9,0,1,367176 +neg,NEG-C009770,COc1ccccc1OCCNS(=O)(=O)c1cc2n(c1)CCCNC2=O,train,5,0,1,525647 +neg,NEG-C009771,COc1ccccc1OCCSc1nc2ncnc(N)c2[nH]1,train,8,0,1,64486 +neg,NEG-C009772,COc1ccccc1Oc1c(NS(=O)(=O)/C=C/c2ccccc2)nc(-c2ncccn2)nc1OC,train,10,0,1,548639 +neg,NEG-C009774,COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C)cn2)nc(-c2ccncc2)nc1OC,train,5,0,1,491752 +neg,NEG-C009775,COc1ccccc1Oc1ccc(N2CC(C(=O)O)CC2=O)cc1,train,16,0,1,208419 +neg,NEG-C009776,COc1ccccc1Oc1ccc(S(=O)(=O)NC2(C(=O)O)CCCCC2)cc1,train,8,0,1,291468 +neg,NEG-C009779,COc1ccccc1S(=O)(=O)N1CCC(OCC(=O)O)CC1,train,5,0,1,74918 +neg,NEG-C009780,COc1ccccc1S(=O)(=O)NC(=O)[C@H]1CC1(C)C,train,5,0,1,47987 +neg,NEG-C009781,COc1ccccc1S(=O)(=O)NCC1(C(=O)O)CCOCC1,train,8,0,1,74898 +neg,NEG-C009786,COc1ccccc1[C@H](NC(=O)OC(C)(C)C)C(=O)O,train,5,0,1,510927 +neg,NEG-C009787,COc1ccn2c(C(=O)Nc3ccc(NC(=O)c4cc5ccccn5n4)cc3C)cnc2c1,train,4,0,1,362598 +neg,NEG-C009789,COc1ccnc(C(=O)NC(CC2CC2)C(=O)O)c1,train,5,0,1,45577 +neg,NEG-C009790,COc1ccnc(C[S+]([O-])c2nc3ccc(OC(F)F)cc3[nH]2)c1OC,train,16,0,1,122934 +neg,NEG-C009792,COc1ccnc(N2CCN(S(=O)(=O)c3cn[nH]c3C)CC2)c1,train,8,0,1,74242 +neg,NEG-C009793,COc1ccnc2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)c12,train,5,0,1,489790 +neg,NEG-C009795,COc1cn(C)c(C(=O)NCc2ccc(Cl)cc2)cc1=O,train,8,0,1,512877 +neg,NEG-C009796,COc1cn(CC(=O)N2CC=C(c3c[nH]c4ccccc34)CC2)c(C)cc1=O,train,5,0,1,336125 +neg,NEG-C009797,COc1cn(CC(=O)NC2CCS(=O)(=O)C2)c(C)cc1=O,train,5,0,1,49115 +neg,NEG-C009798,COc1cn(CC(=O)NCCc2nc3ccccc3[nH]2)c(C)cc1=O,train,8,0,1,219071 +neg,NEG-C009799,COc1cn(CC(=O)NCc2ccc(F)cc2)c(CO)cc1=O,train,5,0,1,517210 +neg,NEG-C009800,COc1cn(CC(=O)Nc2ccc(F)cc2F)c(CO)cc1=O,train,8,0,1,87267 +neg,NEG-C009801,COc1cn(CC(=O)Nc2ccc(OC(F)(F)F)cc2)c(CN2CCCCC2)cc1=O,train,8,0,1,487614 +neg,NEG-C009802,COc1cn(CC(=O)Nc2cccc(-c3ncn[nH]3)c2)c(C)cc1=O,train,8,0,1,169093 +neg,NEG-C009804,COc1cn(CC(=O)Nc2cccc(F)c2)c(CN2CCN(C(C)=O)CC2)cc1=O,train,8,0,1,319673 +neg,NEG-C009805,COc1cn(CC(=O)Nc2n[nH]c(CC(C)C)n2)c(C)cc1=O,train,5,0,1,460126 +neg,NEG-C009806,COc1cn2c(cc1=O)C(=O)N(CCNC(=O)C(C)C)CC2,train,5,0,1,459947 +neg,NEG-C009807,COc1cnc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OC[C@@H]5Cc6ccccc6N5C(C)=O)ccc43)cc2)nc1,train,4,0,1,499539 +neg,NEG-C009808,COc1cnc(-n2cnc(C)n2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12,train,5,0,1,365057 +neg,NEG-C009809,COc1cnc(-n2cnc(C)n2)c2c1c(C(=O)C(=O)N1CCN(C(=O)c3ccccc3)CC1)cn2COP(=O)(O)O,train,37,0,1,377561 +neg,NEG-C009810,COc1cnc(NC(=O)NCC2CC=CCC2)s1,train,5,0,1,506006 +neg,NEG-C009812,COc1cnc2ccccc2c1C(=O)O,train,5,0,1,21010 +neg,NEG-C009815,COc1cncc(S(=O)(=O)Nc2ccn(-c3ncccc3Cl)n2)c1,train,5,0,1,57508 +neg,NEG-C009817,COc1coc(C(=O)NCCCc2nnc3ccccn23)cc1=O,train,5,0,1,128505 +neg,NEG-C009818,COc1coc(C(=O)Nc2nnc(C3CCC3)s2)cc1=O,train,13,0,1,40564 +neg,NEG-C009822,COc1nc(CNC(=O)c2ccc(C(C)=O)cc2)nc(OC)n1,train,5,0,1,457728 +neg,NEG-C009823,COc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1,train,2,0,1,16766 +neg,NEG-C009825,COc1nc(NCCc2ccc(Cl)cc2Cl)cc(-c2cccc(C(C)(C)C(=O)O)c2)n1,train,6,0,1,351798 +neg,NEG-C009827,COc1nc2c(c(C)nn2-c2ccccc2)c(C)c1CCC(=O)NCCc1c[nH]c2ccccc12,train,2,0,1,398602 +neg,NEG-C009828,COc1ncc(-c2ccc3c(Nc4cc(Oc5cc(F)cc(F)c5)cc(C(=O)O)c4)c(S(=O)(=O)NC4CC4)cnc3c2)c(OC)n1,train,8,0,1,408272 +neg,NEG-C009829,COc1ncc(-c2ccc3ncc(Cl)c(=O)n3c2)cc1NS(=O)(=O)c1ccc(F)cc1F,train,8,0,1,273661 +neg,NEG-C009830,COc1ncc(-c2ccc3nccc(-c4ccnnc4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F,train,5,0,1,494499 +neg,NEG-C009831,COc1ncc(-c2ccc3nccc(C#CCN4CCN(S(C)(=O)=O)CC4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F,train,6,0,1,401937 +neg,NEG-C009833,COc1ncc(C(=O)NC2CCS(=O)(=O)C2)cc1Cl,train,8,0,1,14077 +neg,NEG-C009834,COc1ncc(C(=O)NCc2ccc(C(F)(F)F)cc2)cn1,train,8,0,1,57594 +neg,NEG-C009835,COc1ncc(C(=O)NCc2cccc(Br)c2)cn1,train,8,0,1,37615 +neg,NEG-C009836,COc1ncc(C(=O)NCc2ccccc2C(F)(F)F)cn1,train,16,0,1,57569 +neg,NEG-C009837,COc1ncc(C(=O)O)c(C(F)(F)F)n1,train,5,0,1,432454 +neg,NEG-C009838,COc1ncc(C)cc1NC(=O)N1CCC(O)(C(F)(F)F)CC1,train,5,0,1,71116 +neg,NEG-C009839,COc1ncc(C)cc1S(=O)(=O)NC(=O)Cc1ccc(Br)cc1,train,5,0,1,89040 +neg,NEG-C009840,COc1ncc(Cl)cc1S(=O)(=O)Nc1ccc(F)c(C#Cc2cnc(N)nc2)c1F,train,8,0,1,198254 +neg,NEG-C009841,COc1ncc(NC(=O)NC2CC(C)(C)OC2(C)C)cc1C(N)=O,train,8,0,1,152923 +neg,NEG-C009842,COc1ncc(NC(=O)[C@H]2CC2(C)C)cc1C(N)=O,train,5,0,1,46958 +neg,NEG-C009843,COc1ncc(NS(=O)(=O)Cc2cccc(Cl)c2)c(OC)n1,train,5,0,1,41250 +neg,NEG-C009844,COc1ncc(NS(=O)(=O)Cc2ccccc2F)c(OC)n1,train,8,0,1,451465 +neg,NEG-C009845,COc1ncc(NS(=O)(=O)c2c(C)cc(C)cc2C)cn1,train,8,0,1,69166 +neg,NEG-C009847,COc1ncc2cc(C(=O)Nc3cc(C(=O)NCc4cccc(Cl)c4)ccc3Cl)c(=O)[nH]c2n1,train,10,0,1,347784 +neg,NEG-C009849,COc1nccc(NC(=O)N2CCNC(=O)C2)n1,train,5,0,1,3409 +neg,NEG-C009850,COc1nccc(NC(=O)NC2CCOC(C)(C)C2)n1,train,5,0,1,51576 +neg,NEG-C009851,COc1ncccc1C(=O)N1CCC(C(=O)O)C1,train,5,0,1,26745 +neg,NEG-C009852,COc1ncccc1CN(C)C(=O)CCc1nc2ccccc2[nH]1,train,5,0,1,218599 +neg,NEG-C009853,COc1ncccc1CN(C)C(=O)c1cc(-c2cccs2)[nH]n1,train,5,0,1,128038 +neg,NEG-C009854,COc1ncccc1CNC(=O)Nc1cnc2c(c1)c(C)nn2C,train,7,0,1,136066 +neg,NEG-C009855,COc1ncccc1NC(=O)C(Cc1ccccc1)n1cnnn1,train,8,0,1,516921 +neg,NEG-C009856,COc1nccnc1NS(=O)(=O)c1ccc(NC(=O)/C=C/c2ccc([N+](=O)[O-])s2)cc1,train,8,0,1,202497 +neg,NEG-C009857,COc1nccnc1NS(=O)(=O)c1cccc(Cl)c1Cl,train,5,0,1,20437 +neg,NEG-C009860,COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC,train,8,0,1,505743 +neg,NEG-C009867,CP(C)(=O)c1ccc(C(=O)O)s1,train,4,0,1,434686 +neg,NEG-C009872,CS(=O)(=O)C1CCCN(C(=O)c2ccc3[nH]c(=O)[nH]c3c2)CC1,train,7,0,1,103406 +neg,NEG-C009874,CS(=O)(=O)C1CCCN(C(=O)c2cnn(-c3ccccc3)c2)CC1,train,5,0,1,183612 +neg,NEG-C009875,CS(=O)(=O)C1CCN(C(=O)Cn2c(=O)[nH]c3ccccc32)C1,train,8,0,1,69350 +neg,NEG-C009876,CS(=O)(=O)C1CCN(C(=O)Cn2cc(-c3ccccc3)nn2)C1,train,5,0,1,100817 +neg,NEG-C009877,CS(=O)(=O)CC(=O)N1CC2(C1)OCc1cc(C3=NO[C@@](c4cc(Cl)c(F)c(Cl)c4)(C(F)(F)F)C3)ccc12,train,4,0,1,546726 +neg,NEG-C009878,CS(=O)(=O)CC(=O)NCc1ccc(-n2cnc3ccccc32)cc1,train,8,0,1,167825 +neg,NEG-C009880,CS(=O)(=O)CCC(=O)Nc1ccc(-n2cnc3ccccc32)cc1,train,8,0,1,167804 +neg,NEG-C009881,CS(=O)(=O)CCNC(=O)Nc1cc(-c2ccccc2)ns1,train,8,0,1,507529 +neg,NEG-C009884,CS(=O)(=O)CCc1ccc(NC(=O)C2(C(=O)O)CCCC2)cc1,train,5,0,1,520422 +neg,NEG-C009885,CS(=O)(=O)Cc1c(C(=O)O)sc2ccccc12,train,8,0,1,10993 +neg,NEG-C009886,CS(=O)(=O)Cc1ccc(C(=O)Nc2cccc(-c3ncn[nH]3)c2)cc1,train,8,0,1,165253 +neg,NEG-C009887,CS(=O)(=O)N(CC(=O)NCCSCc1cccc(Cl)c1)c1ccc(F)cc1,train,5,0,1,529914 +neg,NEG-C009888,CS(=O)(=O)N(CC(=O)Nc1cc(C(F)(F)F)ccc1Cl)C1CCCCC1,train,8,0,1,141170 +neg,NEG-C009890,CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)N1CCOCC1)c1cccc2ccccc12,train,5,0,1,366546 +neg,NEG-C009892,CS(=O)(=O)N(Cc1ccc(C(=O)NCc2ccccc2Cl)cc1)c1ccccc1,train,1,0,1,332324 +neg,NEG-C009894,CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)NC2CC3CCC2C3)cc1,train,4,0,1,490528 +neg,NEG-C009895,CS(=O)(=O)N1C2CCC1CC(NC(=O)Cn1ccc3ccccc31)C2,train,5,0,1,228594 +neg,NEG-C009896,CS(=O)(=O)N1CC(C(=O)O)C1,train,8,0,1,427974 +neg,NEG-C009897,CS(=O)(=O)N1CC(CC(=O)O)c2ccccc21,train,5,0,1,15175 +neg,NEG-C009898,CS(=O)(=O)N1CCC(C(=O)NC2(c3ccccc3)CC2)CC1,train,5,0,1,148389 +neg,NEG-C009900,CS(=O)(=O)N1CCC(C(=O)O)CC1,train,8,0,1,558140 +neg,NEG-C009901,CS(=O)(=O)N1CCC(CC(=O)O)CC1,train,8,0,1,436286 +neg,NEG-C009902,CS(=O)(=O)N1CCC(CNc2nc3ccccc3o2)CC1,train,13,0,1,73728 +neg,NEG-C009903,CS(=O)(=O)N1CCC(CNc2ncnc3[nH]ncc23)CC1,train,8,0,1,31800 +neg,NEG-C009904,CS(=O)(=O)N1CCC(CNc2ncnc3ccccc23)C1,train,5,0,1,72085 +neg,NEG-C009907,CS(=O)(=O)N1CCC(c2ncc(C(=O)O)s2)CC1,train,5,0,1,4526 +neg,NEG-C009909,CS(=O)(=O)N1CCCC(NC(=O)c2cc3ccccc3[nH]2)C1,train,5,0,1,459093 +neg,NEG-C009911,CS(=O)(=O)N1CCCC(c2nnc3sc(CSc4ccc(Cl)cc4)nn23)C1,train,8,0,1,133582 +neg,NEG-C009912,CS(=O)(=O)N1CCCC1C(=O)Nc1nc2cc3c(cc2s1)OCO3,train,5,0,1,64439 +neg,NEG-C009913,CS(=O)(=O)N1CCCC1C(=O)O,train,5,0,1,428729 +neg,NEG-C009916,CS(=O)(=O)N1CCCN(S(=O)(=O)c2cc(Cl)cc(C(=O)O)c2)CC1,train,8,0,1,46584 +neg,NEG-C009917,CS(=O)(=O)N1CCCc2cc(C(=O)Nc3ccc(Cc4ccncc4)cc3)ccc21,train,8,0,1,352333 +neg,NEG-C009918,CS(=O)(=O)N1CCCc2ccc(NC(=O)COc3ccc(Cl)cc3Cl)cc21,train,5,0,1,208636 +neg,NEG-C009920,CS(=O)(=O)N1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)c2cccnc2)CC1,train,5,0,1,539966 +neg,NEG-C009921,CS(=O)(=O)N1CCN(C(=O)c2cccc3cc[nH]c23)CC1,train,8,0,1,69040 +neg,NEG-C009922,CS(=O)(=O)N1CCN(CCOc2cccc(C(=O)O)c2)CC1,train,5,0,1,75596 +neg,NEG-C009924,CS(=O)(=O)N1CCc2cc(C(=O)N3CCCC(C(=O)O)C3)ccc21,train,8,0,1,143115 +neg,NEG-C009925,CS(=O)(=O)N1CCc2ccccc2C1CC(=O)O,train,8,0,1,28483 +neg,NEG-C009927,CS(=O)(=O)NC(=O)CCNC(=O)CCc1nc(-c2ccsc2)no1,train,8,0,1,46177 +neg,NEG-C009928,CS(=O)(=O)NC(=O)CSc1ccncc1-c1cccnc1,train,6,0,2,40466 +neg,NEG-C009930,CS(=O)(=O)NC1CC(Nc2ncnc3[nH]ccc23)C1,train,8,0,1,16615 +neg,NEG-C009932,CS(=O)(=O)NCC1CCCCN1C(=O)C1CSC2(c3ccc(F)cc3)CCC(=O)N12,train,5,0,1,296312 +neg,NEG-C009933,CS(=O)(=O)NCC1CCCCN1C(=O)N1CCc2ccccc21,train,5,0,1,150822 +neg,NEG-C009934,CS(=O)(=O)NCC1CCCCN1C(=O)NCC1(N2CCSCC2)CCCC1,train,5,0,1,238361 +neg,NEG-C009935,CS(=O)(=O)NCC1CCCCN1C(=O)NCCc1ccc(Cl)cc1,train,8,0,1,464324 +neg,NEG-C009936,CS(=O)(=O)NCCn1cc(C(O)c2ccccc2)nn1,train,8,0,1,29766 +neg,NEG-C009937,CS(=O)(=O)NCCn1nc(-c2cnccn2)cc1C1CC1,train,10,0,2,47457 +neg,NEG-C009938,CS(=O)(=O)NCc1cn(-c2cccc(C(F)(F)F)c2)nn1,train,5,0,1,11423 +neg,NEG-C009939,CS(=O)(=O)N[C@@H]1CC(Cn2ccnc2-c2ccccc2)C[C@H]1O,train,5,0,1,145687 +neg,NEG-C009940,CS(=O)(=O)Nc1cc(-c2ccc3ncnc(Nc4ccc(F)c(Cl)c4)c3c2)cnc1Cl,train,8,0,1,273907 +neg,NEG-C009943,CS(=O)(=O)Nc1ccc(-c2coc3cc(OCc4cccc(C(=O)O)c4)ccc3c2=O)cc1,train,8,0,1,362120 +neg,NEG-C009944,CS(=O)(=O)Nc1ccc(-c2csc(Cc3ccc(F)cc3)n2)cc1,train,5,0,1,161869 +neg,NEG-C009948,CS(=O)(=O)Nc1ccc(CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1,train,5,0,1,285101 +neg,NEG-C009951,CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1OC1CCCCC1,train,8,0,1,49099 +neg,NEG-C009952,CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Oc1ccccc1,train,16,0,1,38725 +neg,NEG-C009953,CS(=O)(=O)Nc1ccc2ncn(Cc3ccccc3)c(=O)c2c1,train,8,0,1,516399 +neg,NEG-C009955,CS(=O)(=O)Nc1cccc2c1CCN(C(=O)NCC1CCC1)C2,train,8,0,1,150827 +neg,NEG-C009957,CS(=O)(=O)Nc1sccc1Oc1ccc(F)cc1F,train,16,0,2,448682 +neg,NEG-C009958,CS(=O)(=O)OC[C@H](O)[C@@H](O)COS(C)(=O)=O,train,3,0,1,429342 +neg,NEG-C009959,CS(=O)(=O)Oc1ccc2c(NC(N)=O)c(C(=O)c3ccc(Cl)cc3Cl)oc2c1,train,5,0,1,521511 +neg,NEG-C009960,CS(=O)(=O)c1cc(C(=O)NC2CC2)ccc1Cl,train,8,0,1,12657 +neg,NEG-C009964,CS(=O)(=O)c1cc(CNC(=O)c2cncc3c2cnn3-c2ccc(F)cc2)ccn1,train,8,0,1,275390 +neg,NEG-C009965,CS(=O)(=O)c1cc(F)cc2c3c(n(Cc4ccc(Cl)cc4)c12)C(CC(=O)O)CC3,train,13,0,2,306266 +neg,NEG-C009966,CS(=O)(=O)c1cc(F)cc2c3c(n(Cc4ccc(Cl)cc4)c12)[C@@H](CC(=O)O)CC3,train,16,0,1,306235 +neg,NEG-C009967,CS(=O)(=O)c1cc(NC(=O)CC2C=CCC2)cc(C(=O)O)c1,train,8,0,1,458527 +neg,NEG-C009968,CS(=O)(=O)c1cc(NC(=O)c2ccc(Cn3cccn3)cc2)cc(C(=O)O)c1,train,8,0,1,243795 +neg,NEG-C009971,CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(Cl)c1,train,5,0,1,509276 +neg,NEG-C009973,CS(=O)(=O)c1ccc(C2=C(c3ccc(F)cc3)C(=O)NS2(=O)=O)cc1,train,7,0,1,117477 +neg,NEG-C009976,CS(=O)(=O)c1ccc(NC(=O)N2CCCC(CC(=O)O)C2)cc1,train,5,0,1,106193 +neg,NEG-C009977,CS(=O)(=O)c1ccc(NC(=O)NC2CCOCC2)cn1,train,8,0,1,30520 +neg,NEG-C009979,CS(=O)(=O)c1ccc(NCC2(O)CCCC2)nc1,train,5,0,1,31325 +neg,NEG-C009980,CS(=O)(=O)c1ccc(NCc2ccc(C(N)=O)cc2)cc1,train,5,0,1,93381 +neg,NEG-C009981,CS(=O)(=O)c1ccc(Nc2nc(-c3ccoc3)cs2)cc1,train,8,0,1,58099 +neg,NEG-C009982,CS(=O)(=O)c1ccc(Oc2cc(F)cc(C#N)c2)c2c1C(=O)CC2,train,8,0,1,465553 +neg,NEG-C009983,CS(=O)(=O)c1ccc(S(=O)(=O)NC2(CO)CCC2)cc1,train,8,0,1,31047 +neg,NEG-C009984,CS(=O)(=O)c1ccc([C@@H](CC2CCCC2)C(=O)Nc2nccs2)cc1,train,5,0,1,530850 +neg,NEG-C009985,CS(=O)(=O)c1ccc([C@@H](O)[C@@H](CF)NC(=O)C(Cl)Cl)cc1,train,13,0,1,26174 +neg,NEG-C009986,CS(=O)(=O)c1ccc([C@@H](O)[C@@H](CO)NC(=O)C(Cl)Cl)cc1,train,16,0,1,27352 +neg,NEG-C009987,CS(=O)(=O)c1ccc2nc(NC(=O)c3cccc(Cn4cc(Cl)cn4)c3)sc2c1,train,6,0,1,239966 +neg,NEG-C009988,CS(=O)(=O)c1ccc2nc(NC(=O)c3sc4ccccc4c3Cl)sc2c1,train,4,0,1,465466 +neg,NEG-C009989,CS(=O)(=O)c1cccc(CNc2nc(Nc3ccc4c(c3)CCC(=O)N4)ncc2C(F)(F)F)c1,train,8,0,1,544843 +neg,NEG-C009990,CS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1,train,16,0,1,401639 +neg,NEG-C009991,CS(=O)(=O)c1cccc(NC(=O)N(Cc2ccc(C(=O)Nc3nn[nH]n3)cc2)c2ccc(C3CCCCC3)cc2)c1,train,8,0,1,402714 +neg,NEG-C009992,CS(=O)(=O)c1cccc(NC(=O)N2CCC(c3cccc4ccccc34)CC2)c1,train,8,0,1,353442 +neg,NEG-C009993,CS(=O)(=O)c1cccc2sc(NCCN3CCOCC3)nc12,train,6,0,1,73784 +neg,NEG-C009995,CS(=O)(=O)c1cnn(CC(=O)NCC2CCCO2)c1,train,5,0,1,17967 +neg,NEG-C009997,CS(=O)(=O)c1nc(C(=O)O)c2ccccn12,train,5,0,1,559997 +neg,NEG-C010000,CS(=O)(=O)c1nc2ccc(NS(=O)(=O)c3ccc4c(c3)CCC4)cc2s1,train,4,0,1,164845 +neg,NEG-C010002,CS(=O)(=O)c1ncc(Cl)c(C(=O)O)n1,train,5,0,1,500975 +neg,NEG-C010003,CS/C=C/C(=O)NCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,train,5,0,1,450794 +neg,NEG-C010004,CSC(=O)OCC1=C[C@H](O)[C@@H]2C(C(=O)O)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12,train,8,0,1,232583 +neg,NEG-C010006,CSC1CC2CCC(C1)N2C(=O)Nc1ccc2c(c1)OCO2,train,4,0,1,142592 +neg,NEG-C010007,CSCC(C)(C)C(=O)Nc1ccc(-c2noc(C(F)(F)F)n2)cc1,train,8,0,1,92574 +neg,NEG-C010008,CSCC(C)(O)CNc1ccc(S(=O)(=O)NCC2CC2)nn1,train,8,0,1,508436 +neg,NEG-C010010,CSCC(C)C(=O)Nc1ccc(C(=O)O)cc1,train,8,0,1,28396 +neg,NEG-C010011,CSCC(C)NC(=O)N[C@H]1CCO[C@@H]1c1ccc(F)c(F)c1,train,5,0,1,105382 +neg,NEG-C010012,CSCC1CCC(C(=O)O)(n2cc(C)cn2)CC1,train,5,0,1,50980 +neg,NEG-C010013,CSCC1OC(n2cnc3c(=O)nc[nH]c32)C(O)C1O,train,8,0,1,448098 +neg,NEG-C010014,CSCCC(C(=O)NCc1nnc2ccccn12)n1cccc1,train,8,0,1,140387 +neg,NEG-C010015,CSCCC(C(=O)Nc1ccc(F)c(Cl)c1)n1cccc1,train,8,0,1,91952 +neg,NEG-C010017,CSCCC(C(=O)Nc1n[nH]c(C2CCC2)n1)n1cccc1,train,8,0,1,109226 +neg,NEG-C010018,CSCCC(C(=O)Nc1nnc(C2CCCO2)s1)n1cccc1,train,5,0,1,106552 +neg,NEG-C010020,CSCCC(NC(=O)CCNC(=O)c1ccc(C)cc1)C(=O)O,train,5,0,1,463977 +neg,NEG-C010021,CSCCC(NC(=O)CCNC(=O)c1ccc(Cl)cc1)C(=O)O,train,5,0,1,102008 +neg,NEG-C010022,CSCCC(NC(=O)CCNC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O,train,5,0,1,103507 +neg,NEG-C010023,CSCCC(NC(=O)Cc1c[nH]c2ccccc12)c1nnc2ccccn12,train,5,0,1,285501 +neg,NEG-C010024,CSCCC(NC(=O)NC1CCCCC1)c1nnc2ccccn12,train,5,0,1,526624 +neg,NEG-C010025,CSCCC(NC(=O)NCCc1ccccc1)c1nc2ccccc2[nH]1,train,8,0,1,540004 +neg,NEG-C010026,CSCCC(NC(=O)c1c[nH]c2ccccc12)c1nnc2ccccn12,train,5,0,1,479328 +neg,NEG-C010027,CSCCC(NC(=O)c1ccc(C)cc1)C(=O)O,train,5,0,1,47737 +neg,NEG-C010029,CSCCC(NC(C)=O)C(=O)O,train,5,0,1,431883 +neg,NEG-C010030,CSCCC(NCc1ccc(-c2ccccc2)o1)C(=O)O,train,8,0,1,140749 +neg,NEG-C010035,CSCCC(O)C(=O)O,train,5,0,1,426809 +neg,NEG-C010036,CSCCC(O)CNC(=O)c1ccc(-c2ccsc2)cc1,train,5,0,1,463065 +neg,NEG-C010037,CSCCNC(=O)c1cc(-c2ccco2)nc2c1cnn2C(C)C,train,5,0,1,524863 +neg,NEG-C010038,CSCCNc1cnn(-c2nc3ccccc3[nH]2)c(=O)c1Cl,train,8,0,1,60545 +neg,NEG-C010041,CSCC[C@@H](NC(=O)COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1)C(=O)O,train,5,0,1,333245 +neg,NEG-C010042,CSCC[C@@H](NC(=O)Cc1c(C)c2cc3c(-c4ccc(C)cc4)coc3cc2oc1=O)C(=O)O,train,5,0,1,384792 +neg,NEG-C010043,CSCC[C@@H](NC(=O)Cc1c(C)c2cc3c(-c4ccccc4)c(C)oc3cc2oc1=O)C(=O)O,train,5,0,1,384787 +neg,NEG-C010044,CSCC[C@H](NC(=O)C(C)c1ccc(-c2ccccc2)c(F)c1)C(=O)O,train,5,0,1,286687 +neg,NEG-C010046,CSCC[C@H](NC(=O)CCn1cc(C(C)=O)c2ccccc21)C(=O)O,train,5,0,1,224859 +neg,NEG-C010049,CSCC[C@H](NC(=O)Cc1c(C)[nH]c2ccccc12)C(=O)O,train,8,0,1,142544 +neg,NEG-C010050,CSCC[C@H](NC(=O)Cc1ccc2c(c1)CCC(C)(C)O2)C(=O)O,train,5,0,1,234366 +neg,NEG-C010051,CSCC[C@H](NC(=O)Cc1csc(-c2ccc(C(C)C)cc2)n1)C(=O)O,train,5,0,1,264300 +neg,NEG-C010052,CSCC[C@H](NC(=O)Cn1c(-c2ccccc2)cc2ccccc21)C(=O)O,train,5,0,1,313195 +neg,NEG-C010053,CSCC[C@H](NC(=O)Cn1cc(C(C)=O)c2ccccc21)C(=O)O,train,5,0,1,180437 +neg,NEG-C010055,CSCC[C@H](NC(=O)Cn1ccc2ccc(OCc3ccccc3)cc21)C(=O)O,train,8,0,1,545393 +neg,NEG-C010056,CSCC[C@H](NC(=O)Cn1nc2c(cc1=O)CCCC2)C(=O)O,train,5,0,1,108831 +neg,NEG-C010057,CSCC[C@H](NC(=O)N1CC(C)CC(C)C1)C(=O)O,train,5,0,1,53595 +neg,NEG-C010059,CSCC[C@H](NC(=O)N1c2ccccc2NC(=O)[C@@H]1C(C)C)C(=O)O,train,8,0,1,190562 +neg,NEG-C010060,CSCC[C@H](NC(=O)NCCc1c[nH]c2ccccc12)C(=O)O,train,5,0,1,145767 +neg,NEG-C010061,CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O,train,5,0,1,382730 +neg,NEG-C010063,CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCNC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O,train,12,0,1,417468 +neg,NEG-C010066,CSCC[C@H](NC(=O)c1cc(-c2ccccn2)nc2ccccc12)C(=O)O,train,5,0,1,280366 +neg,NEG-C010067,CSCC[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)O,train,5,0,1,66612 +neg,NEG-C010068,CSCC[C@H](NC(=O)c1ccc(Nc2nc(C)cc(C)n2)cc1)c1nnc2ccccn12,train,5,0,1,355354 +neg,NEG-C010070,CSCC[C@H](NC(=O)c1ccc2ccn(C)c2c1)C(=O)O,train,5,0,1,99230 +neg,NEG-C010072,CSCC[C@H](NC(C)=O)C(=O)O,train,5,0,1,431888 +neg,NEG-C010073,CSCC[C@H](NC=O)C(=O)O,train,8,0,1,428721 +neg,NEG-C010074,CSCC[C@H](NS(=O)(=O)c1ccc(NC(C)=O)cc1)C(=O)O,train,5,0,1,49151 +neg,NEG-C010075,CSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O,train,5,0,1,18751 +neg,NEG-C010076,CSC[C@H]1CN(Cc2c[nH]c3c(N)ncnc23)C[C@@H]1O,train,5,0,1,50647 +neg,NEG-C010077,CS[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccc(OC(C)C)nc4)c3c2)CCN(CC(=O)N2CC=C(c3ccc(-c4ncn(C)n4)cc3)CC2)C1,train,4,0,1,417167 +neg,NEG-C010078,CSc1cc(-c2ccc(Cl)cc2Cl)[nH]c(=O)c1C#N,train,8,0,1,54168 +neg,NEG-C010081,CSc1ccc(C(=O)c2[nH]c(=O)[nH]c2C)cc1,train,10,0,1,449385 +neg,NEG-C010082,CSc1ccc(C(NC(=O)OC(C)(C)C)C(=O)O)cc1,train,5,0,1,74791 +neg,NEG-C010083,CSc1ccc(C(O)CNC(=O)Cc2cccc(C)c2)cc1,train,9,0,1,222605 +neg,NEG-C010084,CSc1ccc(C(O)CNC(=O)Nc2ccccc2C)cc1,train,5,0,1,524482 +neg,NEG-C010086,CSc1ccc(C(O)CNc2ncnc3ncccc23)cc1,train,8,0,1,128683 +neg,NEG-C010091,CSc1cccc(C(=O)Nc2ccc3scnc3c2)c1,train,8,0,1,84248 +neg,NEG-C010092,CSc1cccc(C(=O)Nc2nc(-c3ccccn3)cs2)c1,train,8,0,1,119453 +neg,NEG-C010093,CSc1cccc(NC(=O)C2CCN(C(=O)c3cc(-c4ccncc4)n[nH]3)CC2)c1,train,8,0,1,336632 +neg,NEG-C010094,CSc1cccc(NC(=O)CN2CCc3ccc(O)cc3CC2)c1,train,4,0,1,534710 +neg,NEG-C010095,CSc1cccc(NC(=O)N2CCCC(C)(C(=O)NCc3ccc(C)cc3)C2)c1,train,2,0,1,358689 +neg,NEG-C010096,CSc1cccc(NC(=O)c2sccc2S(=O)(=O)N(C)c2ccc(F)cc2)c1,train,8,0,1,532989 +neg,NEG-C010097,CSc1ccccc1-c1nnc(NC(=O)Cc2ccccc2)o1,train,8,0,1,162200 +neg,NEG-C010099,CSc1ccccc1C(=O)Nc1nn(C)c2c1C(c1ccco1)CC(=O)N2,train,5,0,1,478611 +neg,NEG-C010100,CSc1ccccc1NS(=O)(=O)c1cc2c(s1)CCN(C(=O)C1CC1)C2,train,5,0,1,530226 +neg,NEG-C010101,CSc1cnc(Nc2nc(-c3ccc(Br)cc3)cs2)nc1,train,4,0,1,55987 +neg,NEG-C010104,CSc1nc(-c2ccc(Cl)cc2Cl)[nH]c(=O)c1C#N,train,13,0,2,34396 +neg,NEG-C010105,CSc1nc(=O)c(-c2cc(Cl)ccc2NC(C)=O)n[nH]1,train,13,0,2,449067 +neg,NEG-C010106,CSc1nc(=O)c(-c2ccccc2)n[nH]1,train,8,0,1,9556 +neg,NEG-C010107,CSc1nc(=O)c(-c2ccccc2N)n[nH]1,train,8,0,1,446672 +neg,NEG-C010108,CSc1nc(=O)c(Cc2ccccc2)c(C)[nH]1,train,5,0,1,451491 +neg,NEG-C010109,CSc1nc(=O)c(Cc2ccccc2)n[nH]1,train,8,0,1,11876 +neg,NEG-C010110,CSc1nc(=O)c2c([nH]1)-c1ccccc1CC21CCCC1,train,6,0,1,171853 +neg,NEG-C010111,CSc1nc(=O)c2c([nH]1)NC(=O)CC2c1ccc(C)cc1,train,8,0,1,90519 +neg,NEG-C010112,CSc1nc(N(C)CC(=O)O)c2c3c(sc2n1)CCCC3,train,5,0,1,68907 +neg,NEG-C010117,CSc1nc(Nc2ccccc2)c2cnn(-c3ccccc3)c2n1,train,8,0,1,472049 +neg,NEG-C010118,CSc1nc(O)c(Cc2ccccc2)c(=O)[nH]1,train,8,0,1,449369 +neg,NEG-C010119,CSc1nc(Oc2cc(C)cc(C(C)C)c2)cc(-n2[nH]c(=O)c3ccccc3c2=O)n1,train,5,0,1,351248 +neg,NEG-C010121,CSc1nc2ccc(Br)cc2[nH]1,train,16,0,1,437776 +neg,NEG-C010122,CSc1nc2ccc(NC(=O)c3ccccc3C)cc2s1,train,8,0,1,121334 +neg,NEG-C010123,CSc1nc2ccc(NS(=O)(=O)c3ccc(Br)s3)cc2s1,train,8,0,1,34876 +neg,NEG-C010125,CSc1nc2ccc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc2s1,train,5,0,1,247296 +neg,NEG-C010126,CSc1nc2nnc([N+](=O)[O-])c(=O)n2[nH]1,train,8,0,1,427425 +neg,NEG-C010128,CSc1nc2sc3c(c2c(=S)[nH]1)CCCC3,train,5,0,1,13583 +neg,NEG-C010129,CSc1nc2scc(-c3ccc(Cl)cc3)c2c(=O)[nH]1,train,4,0,1,54741 +neg,NEG-C010130,CSc1ncc(C)c(Nc2ccc(S(C)(=O)=O)cc2)n1,train,8,0,1,451697 +neg,NEG-C010131,CSc1ncc(Cl)c(C(=O)NC(Cc2ccccc2)C(=O)NCc2ccc(C)cc2)n1,train,5,0,1,491982 +neg,NEG-C010132,CSc1ncc(Cl)c(C(=O)NC(Cc2ccccc2)C(=O)Nc2ccc(Cl)cc2)n1,train,8,0,1,304747 +neg,NEG-C010133,CSc1ncc(Cl)c(C(=O)NC(Cc2ccccc2)C(=O)Nc2ccc(F)cc2)n1,train,8,0,1,304814 +neg,NEG-C010134,CSc1nccc(N2CCCC(NS(=O)(=O)C3CC3)C2)n1,train,5,0,1,51533 +neg,NEG-C010137,CSc1ncccc1C(=O)NCC(O)(c1ccoc1)c1cccs1,train,5,0,1,164784 +neg,NEG-C010138,CSc1ncccc1C(=O)NCC1CCN(c2ccnc(C)c2)CC1,train,8,0,1,265850 +neg,NEG-C010139,CSc1ncccc1C(=O)Nc1cccc(OCc2nnc(-c3ccccc3)o2)c1,train,8,0,1,489098 +neg,NEG-C010140,CSc1nn(Cc2ccccc2)c(N)c1-c1nc(-c2cccc(C)c2)no1,train,8,0,1,280716 +neg,NEG-C010144,CSc1nnc(NC(=O)CSc2nccn2C)s1,train,8,0,1,440265 +neg,NEG-C010147,CSc1nnnn1-c1ccc(C(=O)Nc2nc(-c3ccccc3)cs2)cc1,train,8,0,1,201021 +neg,NEG-C010148,CSc1nsc(SCC(=O)Nc2cc(C)on2)n1,train,5,0,1,439679 +neg,NEG-C010149,CSc1nsc(SCC(=O)Nc2ccc(Br)cc2F)n1,train,5,0,1,20354 +neg,NEG-C010150,CSc1nsc(SCC(=O)Nc2ccc(F)c(Cl)c2)n1,train,8,0,1,20478 +neg,NEG-C010152,CSc1nsc(SCCC(=O)Nc2ccccc2)n1,train,5,0,1,25617 +neg,NEG-C010153,C[C@@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)O)n1nnc2ccccc2c1=O,train,5,0,1,144449 +neg,NEG-C010154,C[C@@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)n1nnc2ccccc2c1=O,train,8,0,1,307514 +neg,NEG-C010156,C[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2cccc(O)c2)cs1)C1CCCCC1)N(C)C(=O)OC(C)(C)C,train,5,0,1,409478 +neg,NEG-C010157,C[C@@H](C(=O)Nc1ccc(Cl)cc1)C1CCC(c2ccnc3ccc(F)cc23)CC1,train,5,0,1,365122 +neg,NEG-C010158,C[C@@H](C(=O)O)N(C)S(=O)(=O)Cc1cccc2cccnc12,train,5,0,1,66704 +neg,NEG-C010159,C[C@@H](C(=O)O)N(C)S(=O)(=O)c1ccc2c(c1)CCC2,train,8,0,1,47941 +neg,NEG-C010160,C[C@@H](C(=O)O)N1Cc2ccccc2C1=O,train,5,0,1,11957 +neg,NEG-C010164,C[C@@H](CC[C@@H]1[C@@]2(C)CCCC(C)(C)C2CC[C@@]1(C)O)CC(=O)O,train,5,0,1,302307 +neg,NEG-C010165,C[C@@H](CO)NC(=O)c1cc(-c2ccc(OC(F)(F)F)cc2)nc(-c2cccnc2)n1,train,5,0,1,276399 +neg,NEG-C010166,C[C@@H](CO)NS(=O)(=O)c1cc(F)ccc1NCc1ccn(C)n1,train,8,0,1,454967 +neg,NEG-C010168,C[C@@H](Cc1nc2c(cnn2-c2ccccc2Cl)c(=O)[nH]1)C(F)(F)F,train,8,0,1,512028 +neg,NEG-C010169,C[C@@H](Cn1cc(C2CC2)nn1)NC(=O)C1(C)CCCOC1,train,4,0,1,113730 +neg,NEG-C010170,C[C@@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)O,train,8,0,1,442593 +neg,NEG-C010171,C[C@@H](N)C1CCC(C(=O)Nc2ccncc2)CC1,train,1,0,1,76652 +neg,NEG-C010172,C[C@@H](N=C(NC#N)Nc1ccc(C#N)cc1)C(C)(C)C,train,8,0,1,103588 +neg,NEG-C010173,C[C@@H](NC(=O)C(C)(C)Oc1ccc(C(F)(F)F)cn1)[C@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1,train,5,0,1,391262 +neg,NEG-C010174,C[C@@H](NC(=O)CNC(=O)c1cccc(F)c1)c1ccccc1,train,8,0,1,166736 +neg,NEG-C010176,C[C@@H](NC(=O)OC(C)(C)C)C1CCC(C(=O)O)CC1,train,5,0,1,511779 +neg,NEG-C010177,C[C@@H](NC(=O)OCc1ccccc1)c1ccc(C(=O)Nc2ccnc3[nH]ccc23)cc1,train,16,0,2,548766 +neg,NEG-C010178,C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCO,train,10,0,1,389219 +neg,NEG-C010179,C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O,train,8,0,1,406155 +neg,NEG-C010180,C[C@@H](NC(=O)c1cc2cc(F)ccc2o1)C(=O)O,train,8,0,1,21899 +neg,NEG-C010181,C[C@@H](NC(=O)c1ccc(F)cc1)c1ccc2c(c1)CCN2C(=O)C1CCOCC1,train,5,0,1,354581 +neg,NEG-C010182,C[C@@H](NC(=O)c1ccc2sccc2c1)C(=O)O,train,8,0,1,23259 +neg,NEG-C010183,C[C@@H](NC(=O)c1cccc(-c2cnc(-c3cc4ccccc4cn3)[nH]2)c1)c1ccc(F)cc1,train,1,0,1,390718 +neg,NEG-C010184,C[C@@H](NC(=O)c1ccn2cc(C(F)(F)F)nc2c1)C(=O)O,train,5,0,1,448941 +neg,NEG-C010185,C[C@@H](NC(=O)c1cnn(C)c1-n1cccc1)C(=O)O,train,8,0,1,27000 +neg,NEG-C010186,C[C@@H](NC(=O)c1csc2c1CCCC2)C(=O)O,train,8,0,1,28404 +neg,NEG-C010187,C[C@@H](NC(=O)c1ncnc(N)c1Cl)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1,train,5,0,1,521501 +neg,NEG-C010188,C[C@@H](NCCc1ccc(O)cc1)[C@@H](O)c1ccc(O)cc1,train,11,0,1,185398 +neg,NEG-C010189,C[C@@H](NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1cccc(OC2CCCC2)c1,train,5,0,1,325315 +neg,NEG-C010191,C[C@@H](Nc1ncnc2[nH]c(-c3ccc(O)cc3)cc12)c1ccccc1,train,4,0,1,537715 +neg,NEG-C010192,C[C@@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1,train,5,0,1,544399 +neg,NEG-C010193,C[C@@H](O)CNS(=O)(=O)c1ccc(C(C)(C)C)nc1,train,8,0,1,506358 +neg,NEG-C010194,C[C@@H](O)[C@@H](C)Oc1nc(Nc2ccc(S(=N)(=O)C3CC3)cc2)ncc1C(F)(F)F,train,5,0,1,220469 +neg,NEG-C010195,C[C@@H](O)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O,train,5,0,1,251044 +neg,NEG-C010196,C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)CSSC[C@@H](C(=O)N[C@H](CO)[C@@H](C)O)NC1=O,train,1,0,1,500730 +neg,NEG-C010197,C[C@@H](O)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@@]1(Cc1ccccc1)C(=O)N[C@H](C(N)=O)[C@@H](C)O,train,5,0,1,382518 +neg,NEG-C010199,C[C@@H](O)[C@H](N)c1nnc([C@H](CCC(N)=O)NC(=O)N[C@@H](CO)C(=O)O)o1,train,5,0,1,53231 +neg,NEG-C010200,C[C@@H](O)[C@H](NC(=O)c1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1)C(=O)NO,train,5,0,1,368151 +neg,NEG-C010201,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CNS(N)(=O)=O)C3)[C@H](C)[C@H]12,train,5,0,1,113959 +neg,NEG-C010202,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C([C@H]3CCCO3)S[C@H]12,train,5,0,1,450393 +neg,NEG-C010203,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(SC3CN(C4=NCCS4)C3)[C@H](C)[C@H]12,train,10,0,1,345789 +neg,NEG-C010204,C[C@@H](O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F,train,5,0,1,25185 +neg,NEG-C010206,C[C@@H](OC(=O)/C=C/c1ccc(O)cc1)C1=C[C@]2(C=C[C@@H]3C(C(=O)O)=CO[C@@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]32)OC1=O,train,5,0,1,415082 +neg,NEG-C010207,C[C@@H](O[C@H]1OCCN(Cc2nc(=O)[nH][nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,train,16,0,1,491672 +neg,NEG-C010208,C[C@@H](Oc1cc(NS(=O)(=O)N2CCC2)nc(SCc2cccc(F)c2F)n1)[C@@H](O)CO,train,6,0,1,223645 +neg,NEG-C010210,C[C@@H](Oc1ccc(Oc2ccc(C#N)cc2F)cc1)C(=O)O,train,5,0,1,117467 +neg,NEG-C010211,C[C@@H](Oc1ccc2[nH]nc(/C=C/c3cnn(CCO)c3)c2c1)c1c(Cl)cncc1Cl,train,5,0,1,485924 +neg,NEG-C010212,C[C@@H](Oc1ccc2c(-c3ccc(F)cc3Cl)cc(=O)oc2c1)C(=O)O,train,5,0,1,198272 +neg,NEG-C010216,C[C@@H](c1nc(-c2ccc(C#N)cc2)cs1)[C@@](Cn1cncn1)(OCOP(=O)(O)O)c1ccc(F)cc1F,train,16,0,1,348960 +neg,NEG-C010217,C[C@@H](c1nc(-c2ccc(C#N)cc2)cs1)[C@](O)(Cn1cncn1)c1cc(F)ccc1F,train,8,0,1,328568 +neg,NEG-C010219,C[C@@H]1C(=O)O[C@H]2C[C@@]34[C@H]5C[C@@H](C(C)(C)C)[C@]36[C@@H](OC(=O)[C@@H]6O)O[C@@]4(C(=O)O5)[C@]21O,train,4,0,1,294203 +neg,NEG-C010222,C[C@@H]1C(=O)O[C@H]2[C@H](O)C34[C@H]5C[C@@H](C(C)(C)C)C36[C@@H](OC(=O)[C@@H]6O)O[C@@]4(C(=O)O5)[C@@]12O,train,8,0,1,293794 +neg,NEG-C010223,C[C@@H]1C(=O)O[C@H]2[C@H](O)[C@@]34[C@@H]5OC(=O)[C@@]3(O[C@@H]3OC(=O)[C@@H](O)[C@@]34[C@H](C(C)(C)C)[C@H]5O)[C@@]12O,train,5,0,1,293904 +neg,NEG-C010224,C[C@@H]1C(=O)O[C@H]2[C@H](O)[C@@]34[C@H]5C[C@@H](C(C)(C)C)[C@]36[C@@H](OC(=O)[C@@H]6O)O[C@@]4(C(=O)O5)[C@@]12O,train,8,0,1,293778 +neg,NEG-C010226,C[C@@H]1CC(=O)C2=C(C1)C[C@@H](O)[C@@]1(O)C2C(=O)c2cccc(O)c2[C@@H]1O,train,5,0,1,534151 +neg,NEG-C010227,C[C@@H]1CC(=O)NN=C1c1ccc(NN=C(C#N)C#N)cc1,train,8,0,1,453533 +neg,NEG-C010228,C[C@@H]1CC=CC[C@H]1C(=O)NS(=O)(=O)c1ccnn1C,train,8,0,1,506039 +neg,NEG-C010229,C[C@@H]1CCC2C(C)(C)[C@H](O)CC[C@]2(C)[C@@]12Cc1c(O)cc3c(c1O2)CN(CCO)C3=O,train,4,0,1,382244 +neg,NEG-C010231,C[C@@H]1CCC2C(C)(C)[C@H](O)CC[C@]2(C)[C@@]12Cc1c(O)cc3c(c1O2)CNC3=O,train,5,0,1,359873 +neg,NEG-C010234,C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1nc(Cl)nc2[nH]ccc12,train,16,0,2,137131 +neg,NEG-C010235,C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12,train,30,0,1,279403 +neg,NEG-C010236,C[C@@H]1CC[C@@H]2C(C(=O)O)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12,train,8,0,1,153359 +neg,NEG-C010237,C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@]1(O)[C@@H]2C,train,1,0,1,422270 +neg,NEG-C010239,C[C@@H]1CC[C@H](C(=O)O)CN1C(=O)OCc1ccccc1,train,5,0,1,104861 +neg,NEG-C010240,C[C@@H]1CC[C@H](O)CN1C(=O)Nc1c(-c2ccccc2)[nH]c2ccccc12,train,8,0,1,487310 +neg,NEG-C010241,C[C@@H]1CC[C@H]2C(C)(C)[C@H](O)[C@H](O)C[C@]2(C)[C@@]12Cc1c(O)cc3c(c1O2)CNC3=O,train,5,0,1,359889 +neg,NEG-C010242,C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C(=O)O)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H](C)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)C2[C@H]1C,train,7,0,1,556129 +neg,NEG-C010243,C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5C(O)C[C@]43C)[C@@H]2[C@]1(C)O,train,5,0,1,407571 +neg,NEG-C010244,C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)C2[C@]1(C)O,train,6,0,1,407379 +neg,NEG-C010245,C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5CC[C@]43C)C2[C@H]1C,train,3,0,1,407552 +neg,NEG-C010247,C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@]5(C)C(CC[C@]43C)C(C)(C)[C@@H](O)[C@H](O)[C@@H]5O)C2[C@]1(C)O,train,2,0,1,554053 +neg,NEG-C010248,C[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)[C@@H]2[C@]1(C)O,train,6,0,1,499756 +neg,NEG-C010249,C[C@@H]1CN(C(=O)N2CCC(n3ccc(C(=O)O)n3)CC2)C[C@H](C)O1,train,5,0,1,152918 +neg,NEG-C010250,C[C@@H]1CN(C(=O)Nc2ccc(-c3nc(N4CCOCC4)c4cnn(CCCCCCC(=O)NO)c4n3)cc2)CCO1,train,5,0,1,400765 +neg,NEG-C010251,C[C@@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)COc1ccc(Cl)cc1NC(N)=O,train,13,0,1,316780 +neg,NEG-C010253,C[C@@H]1CN(Cc2cn[nH]c2-c2ccc(C#N)cc2)CCN1c1ccc(C(F)(F)F)cn1,train,5,0,1,332579 +neg,NEG-C010258,C[C@@H]1COCCN1C1=CC(=O)N2CC[C@@H](C(F)(F)F)N=C2N1,train,4,0,1,46717 +neg,NEG-C010259,C[C@@H]1COC[C@@](CO)(CNC(=O)c2ccnc(C(F)(F)F)c2)N1C,train,8,0,1,514316 +neg,NEG-C010261,C[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc3c(NO)c4ccc(S(=O)(=O)N5C[C@H](C)C[C@H](C)C5)cc4c(N=O)c3c2)C1,train,6,0,1,400225 +neg,NEG-C010264,C[C@@H]1Cc2c(Cl)cc(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)c(O)c2C(=O)O1,train,8,0,1,277305 +neg,NEG-C010265,C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(/C=C/C(=O)O)cc2F)N1CC(C)(C)F,train,8,0,1,376517 +neg,NEG-C010267,C[C@@H]1NC(=O)N[C@@H]1CCCCCC(=O)O,train,5,0,1,5838 +neg,NEG-C010268,C[C@@H]1NC(=O)O[C@@H]1c1cc(C(F)(F)F)cc(C(F)(F)F)c1,train,13,0,1,35212 +neg,NEG-C010271,C[C@@H]1OC(OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)nc(N)[nH]c43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O,train,5,0,1,465038 +neg,NEG-C010272,C[C@@H]1OC1P(=O)(O)O,train,8,0,1,499507 +neg,NEG-C010273,C[C@@H]1OC[C@H](C(F)(F)F)[C@H]1C(=O)O,train,8,0,1,434189 +neg,NEG-C010274,C[C@@H]1O[C@@H](O)[C@H](O)[C@H](O)[C@H]1O,train,5,0,1,428834 +neg,NEG-C010275,C[C@@H]1O[C@@H](OC2C(CO)OC(OCC3OC(OC(=O)[C@]45CCC(C)(C)CC4C4=CCC6[C@@]7(C)CC[C@@H](O)[C@](C)(C(=O)O)C7CC[C@@]6(C)[C@]4(C)CC5)C(O)C(O)C3O)C(O)C2O)[C@H](O)[C@H](O)[C@H]1O,train,1,0,1,423801 +neg,NEG-C010276,C[C@@H]1O[C@@H](OC2C(O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5C7CC(C)(C)CC(O)[C@]7(C)CC[C@]56C)C4(C)C)O[C@H](C(=O)O)[C@@H](O)[C@@H]3O)OC(CO)C(O)C2O)[C@H](O)[C@H](O)[C@H]1O,train,4,0,1,556660 +neg,NEG-C010277,C[C@@H]1O[C@@H](OC2C(Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)OC(CO)C(O)C2O)[C@H](O)[C@H](O)[C@H]1O,train,6,0,1,393558 +neg,NEG-C010278,C[C@@H]1O[C@@H](OC2C(Oc3c(-c4ccc(O)cc4)oc4cc(OC5OC(CO)C(O)C(O)C5O)cc(O)c4c3=O)OC(CO)C(O)C2O)[C@H](O)[C@H](O)[C@H]1O,train,4,0,1,554712 +neg,NEG-C010279,C[C@@H]1O[C@@H](OC2C(Oc3cc(O)c4c(=O)cc(-c5ccc(O)c(O)c5)oc4c3)OC(CO)C(O)C2O)[C@H](O)[C@H](O)[C@H]1O,train,6,0,1,393566 +neg,NEG-C010283,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OCCc3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O,train,12,0,1,403570 +neg,NEG-C010287,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,train,37,0,1,393823 +neg,NEG-C010288,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,train,5,0,1,393899 +neg,NEG-C010291,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,train,5,0,1,554721 +neg,NEG-C010292,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,train,4,0,1,418980 +neg,NEG-C010293,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)C(O)[C@@H](O)C2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O,train,4,0,1,554716 +neg,NEG-C010294,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,train,6,0,1,393405 +neg,NEG-C010295,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,train,8,0,1,393722 +neg,NEG-C010300,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@H]2OC(=O)/C=C/c2ccc(O)cc2)[C@H](O)[C@H](O)[C@H]1O,train,4,0,1,420587 +neg,NEG-C010305,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4c(c3)OC(c3ccc(O)cc3)CC4=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,train,5,0,1,394749 +neg,NEG-C010308,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](c3c(O)cc4c(c3O)C(=O)C[C@@H](c3ccc(O)cc3)O4)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,train,5,0,1,394758 +neg,NEG-C010309,C[C@@H]1O[C@@H](OCc2cc(O)c3c(c2)[C@H]([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2cccc(O)c2C3=O)[C@H](O)[C@H](O)[C@H]1O,train,3,0,1,394718 +neg,NEG-C010310,C[C@@H]1O[C@@H](O[C@@H]2C(=O)c3c(O)cc(O)cc3O[C@@H]2c2ccc(O)cc2)[C@H](O)[C@H](O)[C@H]1O,train,8,0,1,314428 +neg,NEG-C010313,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@@H](O[C@]4(CO)O[C@H](CO)[C@@H](O)[C@@H]4OC(=O)/C=C/c4ccc(O)cc4)O[C@H](CO)[C@H]3OC(=O)/C=C/c3ccc(O)cc3)O[C@H]2C)[C@H](O)[C@H](O)[C@H]1O,train,6,0,1,420695 +neg,NEG-C010314,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3OC(=O)/C=C/c3ccc(O)cc3)O[C@H](CO)[C@H]2OC(=O)/C=C/c2ccc(O)cc2)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H]1O,train,6,0,1,423216 +neg,NEG-C010315,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2c2c(O)cc3oc(-c4ccc(O)cc4)cc(=O)c3c2O)[C@H](O)[C@H](O)[C@H]1O,train,5,0,1,552280 +neg,NEG-C010316,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,train,8,0,1,301311 +neg,NEG-C010318,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H]1O,train,6,0,1,414333 +neg,NEG-C010319,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O,train,5,0,1,555316 +neg,NEG-C010321,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O,train,6,0,1,414325 +neg,NEG-C010323,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O,train,5,0,1,419032 +neg,NEG-C010324,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O,train,6,0,1,555321 +neg,NEG-C010325,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O,train,8,0,1,555350 +neg,NEG-C010326,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](OC(=O)[C@]56CCC(C)(C)C[C@H]5C5=CCC7[C@@]8(C)C[C@H](O)[C@H](O[C@@H]9O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]9O)[C@@](C)(CO)C8[C@H](O)C[C@@]7(C)[C@]5(C)CC6)OC[C@H](O)[C@@H]4O)O[C@H]3C)OC[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,train,6,0,1,426539 +neg,NEG-C010328,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)C3(C)C)O[C@H](C(=O)O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,train,3,0,1,423662 +neg,NEG-C010329,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3CC[C@]4(C)[C@H]5CC=C6[C@@H]7CC(C)(C)CC[C@]7(C(=O)O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)CC[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)O[C@H](C(=O)O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,train,6,0,1,423725 +neg,NEG-C010330,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5[C@@H]7CC(C)(C)CC[C@]7(C(=O)O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)CC[C@]56C)C4(C)C)O[C@H](C(=O)O)[C@@H](O)[C@@H]3O)OC[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,train,6,0,1,425679 +neg,NEG-C010332,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)O[C@H](CO)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,train,8,0,1,393467 +neg,NEG-C010333,C[C@@H]1O[C@@H](O[C@H]2C(=O)c3c(O)cc(O)cc3O[C@@H]2c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O,train,10,0,1,314453 +neg,NEG-C010334,C[C@@H]1O[C@@H](O[C@H]2C(=O)c3c(O)cc(O)cc3O[C@@H]2c2ccc(O)cc2)[C@H](O)[C@H](O)[C@H]1O,train,8,0,1,314336 +neg,NEG-C010335,C[C@@H]1O[C@@H](O[C@H]2C(=O)c3c(O)cc(O)cc3O[C@H]2c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O,train,8,0,1,314579 +neg,NEG-C010336,C[C@@H]1O[C@@H](O[C@H]2[C@@H](OC(=O)[C@]34CCC(C)(C)CC3C3=CCC5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(C(=O)O)C6CC[C@@]5(C)[C@]3(C)CC4)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O,train,6,0,1,425485 +neg,NEG-C010340,C[C@@H]1O[C@@H](O[C@H]2[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)[C@H](O)[C@H](OC(=O)/C=C/c2ccc(O)cc2)[C@H]1OC(=O)/C=C/c1ccc(O)cc1,train,8,0,1,418832 +neg,NEG-C010341,C[C@@H]1O[C@@H](O[C@H]2[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)[C@H](OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H]1O,train,6,0,1,406797 +neg,NEG-C010342,C[C@@H]1O[C@@H](O[C@H]2[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)[C@H](OC(=O)/C=C/c2ccc(O)cc2)[C@H](O)[C@H]1O,train,8,0,1,406773 +neg,NEG-C010345,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)CC[C@H](O[C@@H]7O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]7O)C(C)(C)C6CC[C@@]5(C)[C@]3(C)CC4)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,train,6,0,1,423647 +neg,NEG-C010346,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)C45CCC6(C)C(=CCC7C8(C)CC(O)C(O)C(C)(C(=O)O)C8CCC76C)C4CC(C)(C)CC5O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,train,5,0,1,557051 +neg,NEG-C010347,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CCC6[C@@]7(C)C[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@](C)(C(=O)O)C7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,train,3,0,1,428090 +neg,NEG-C010348,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)C3(C)C)O[C@@H]2C(=O)O)[C@H](O)[C@H](O)[C@H]1O,train,4,0,1,425898 +neg,NEG-C010350,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)C34CCC5(C)C(=CCC6C7(C)CC(O)C(O[C@@H]8O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]8O)C(C)(C(=O)O)C7CCC65C)C3CC(C)(C)CC4O)O[C@H](C)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O,train,3,0,1,426755 +neg,NEG-C010351,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)CC[C@H](O[C@@H]7O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@@](C)(C=O)C6CC[C@@]5(C)[C@]3(C)C[C@H]4O)O[C@H](C)[C@H](O[C@@H]3O[C@H](C)[C@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O,train,4,0,1,431135 +neg,NEG-C010352,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(CO)C6[C@H](O)C[C@@]5(C)[C@]3(C)C[C@H]4O)O[C@@H](CO)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@H]2OC[C@](O)(CO)[C@H]2O)[C@H]1O,train,6,0,1,426408 +neg,NEG-C010353,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]7O)[C@](C)(C(=O)O)C6CC[C@@]5(C)[C@]3(C)CC4)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O,train,5,0,1,425480 +neg,NEG-C010354,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(CO)C6[C@H](O)C[C@@]5(C)[C@]3(C)CC4)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H]1O,train,5,0,1,500385 +neg,NEG-C010355,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(CO)C6[C@H](O)C[C@@]5(C)[C@]3(C)C[C@H]4O)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@H]2OC[C@](O)(CO)[C@H]2O)[C@H]1O,train,5,0,1,426437 +neg,NEG-C010357,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)C(CO)(CO)[C@@H]6CC[C@@]5(C)[C@]3(C)C[C@H]4O)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H]1O,train,8,0,1,426421 +neg,NEG-C010358,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)C(CO)(CO)[C@@H]6CC[C@@]5(C)[C@]3(C)C[C@H]4O)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O,train,3,0,1,426616 +neg,NEG-C010359,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(C#N)c3ccc(O)cc3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,train,5,0,1,298417 +neg,NEG-C010360,C[C@@H]1O[C@@H](O[C@H]2[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](OC(=O)/C=C/c3ccc(O)c(O)c3)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,train,6,0,1,555358 +neg,NEG-C010361,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O,train,4,0,1,500032 +neg,NEG-C010362,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O,train,6,0,1,423405 +neg,NEG-C010363,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H]1O,train,6,0,1,556939 +neg,NEG-C010364,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5[C@@H]7CC(C)(C)CC(=O)[C@]7(C)CC[C@]56C)[C@@]4(C)CO)O[C@H](C(=O)O)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,train,4,0,1,423641 +neg,NEG-C010365,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5[C@@H]7CC(C)(C)C[C@@H](O)[C@]7(C)CC[C@]56C)C4(C)C)O[C@H](C(=O)O)[C@@H](O)[C@@H]3O)O[C@H](C(=O)O)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,train,6,0,1,423635 +neg,NEG-C010368,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)[C@@H](CC[C@]6(C)[C@@H]5CC=C5[C@@H]7CC(C)(C)C[C@@H](O)[C@]7(C)CC[C@]56C)[C@@]4(C)CO)O[C@H](C(=O)O)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,train,2,0,1,424039 +neg,NEG-C010369,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C=O)C(CC[C@]6(C)C5CC=C5C7CC(C)(C)C[C@@H](O)[C@]7(C)CC[C@]56C)C4(C)C)O[C@H](C(=O)O)[C@@H](O)[C@@H]3O)OC[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,train,6,0,1,423288 +neg,NEG-C010370,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O[C@H]4[C@H](OC5CCC6(C)C(CCC7(C)C6CC=C6C8CC(C)(C(=O)O)CCC8(C)CCC67C)C5(C)C)O[C@H](C(=O)O)[C@@H](O)[C@@H]4O)O[C@H](C(=O)O)[C@H](O)[C@@H]3O)O[C@H](C(=O)O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,train,6,0,1,425834 +neg,NEG-C010371,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,train,8,0,1,393418 +neg,NEG-C010372,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3c(-c4ccc(O)cc4)oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5OC(=O)/C=C/c5ccc(O)cc5)cc(O)c4c3=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,train,4,0,1,420599 +neg,NEG-C010373,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3c(-c4ccc(O)cc4)oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H]5OC(=O)/C=C/c5ccc(O)cc5)cc(O)c4c3=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,train,6,0,1,423523 +neg,NEG-C010374,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c(C(=O)CCc4ccc(O)cc4)c(O)c3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,train,4,0,1,552619 +neg,NEG-C010375,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)cc5)oc4c3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,train,5,0,1,393548 +neg,NEG-C010376,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(=O)cc(-c5ccc(O)c(O)c5)oc4c3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,train,6,0,1,393696 +neg,NEG-C010377,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc4c3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,train,5,0,1,552199 +neg,NEG-C010378,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc4c3)O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,train,5,0,1,412961 +neg,NEG-C010379,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)OC(c3ccc(O)cc3)CC4=O)O[C@H](COC(=O)CC(C)(O)CC(=O)O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,train,4,0,1,412896 +neg,NEG-C010380,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)OC(c3ccc(O)cc3)CC4=O)O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,train,4,0,1,411083 +neg,NEG-C010385,C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O,train,13,0,1,486325 +neg,NEG-C010387,C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1O,train,6,0,1,397765 +neg,NEG-C010389,C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O,train,8,0,1,394032 +neg,NEG-C010390,C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O[C@@H]2O[C@H](COC(=O)/C=C/c3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O,train,8,0,1,415835 +neg,NEG-C010392,C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O,train,5,0,1,393904 +neg,NEG-C010393,C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O[C@@H]4O[C@H](COC(=O)C(CC(=O)O)OC(=O)/C=C/c5ccc(O)cc5)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O,train,4,0,1,419497 +neg,NEG-C010394,C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O,train,8,0,1,309401 +neg,NEG-C010398,C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O,train,4,0,1,412945 +neg,NEG-C010400,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,train,8,0,1,486543 +neg,NEG-C010402,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)cc4)oc3c2O)[C@H](O)[C@H](O)[C@H]1O,train,4,0,1,486304 +neg,NEG-C010403,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)cc4)oc3c2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O,train,8,0,1,393991 +neg,NEG-C010404,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,train,4,0,1,551270 +neg,NEG-C010405,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,train,13,0,1,552207 +neg,NEG-C010409,C[C@@H]1O[C@@H](Oc2cc(O)c3c(c2)O[C@H](c2ccc(O)c(O)c2)[C@@H](O)C3=O)[C@H](O)[C@H](O)[C@H]1O,train,7,0,1,314467 +neg,NEG-C010410,C[C@@H]1O[C@@H](Oc2ccc3ccc(=O)oc3c2-c2c(O)ccc3cc(Oc4ccc5ccc(=O)oc5c4)c(=O)oc23)[C@H](O)[C@H](O)[C@H]1O,train,5,0,1,412219 +neg,NEG-C010411,C[C@@H]1O[C@@H](c2c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)[C@H](O)[C@H](O)[C@H]1O,train,6,0,1,552240 +neg,NEG-C010412,C[C@@H]1O[C@@H](c2c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3oc(-c4ccc(O)cc4)cc(=O)c3c2O)[C@H](O)[C@H](O)[C@H]1O,train,6,0,1,552373 +neg,NEG-C010414,C[C@@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](COC(=O)/C=C/c3ccc(O)c(O)c3)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,train,6,0,1,403629 +neg,NEG-C010415,C[C@@H]1O[C@H]2O[C@@H]3[C@@H](C)OC(c4ccc5c(c4O)C(=O)c4ccc(C[C@@](C)(O)CC(=O)O)c(O)c4C5=O)C[C@H]3O[C@H]2CC1=O,train,4,0,1,554168 +neg,NEG-C010416,C[C@@H]1[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC=C(C(=O)O)[C@H]2C[C@@H]1O,train,8,0,1,153205 +neg,NEG-C010417,C[C@@H]1[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC=C(C(=O)O)[C@H]2C[C@@H]1OC(=O)/C=C/c1ccc(O)cc1,train,8,0,1,380311 +neg,NEG-C010418,C[C@@](Cc1ccccc1F)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O,train,8,0,1,494669 +neg,NEG-C010419,C[C@@](O)(Cn1ccc2cc(F)ccc21)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1,train,3,0,1,481329 +neg,NEG-C010422,C[C@@]1(C(=O)O)CC[C@]2(C)CC[C@]3(C)C4=CC(=O)c5c(cc(O)c(O)c5C=O)[C@]4(C)CC[C@@]3(C)[C@@H]2C1,train,5,0,1,553513 +neg,NEG-C010424,C[C@@]1(C2CCCC2)Cc2cc(OCC(=O)O)c(Cl)c(Cl)c2C1=O,train,1,0,1,170010 +neg,NEG-C010425,C[C@@]1(F)[C@@H](n2ccc(=O)[nH]c2=O)O[C@H](CO)[C@@H]1O,train,5,0,1,502843 +neg,NEG-C010426,C[C@@]1(F)[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O,train,5,0,1,502818 +neg,NEG-C010427,C[C@@]1(F)[C@H](O)[C@@H](CO)O[C@H]1n1ccc(N)nc1=O,train,5,0,1,4272 +neg,NEG-C010428,C[C@@]1(O)CCC[C@H]1n1c(=O)c(C(F)F)cc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc21,train,5,0,1,297597 +neg,NEG-C010430,C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1ccc2c(N)ncnc21,train,4,0,1,29804 +neg,NEG-C010431,C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)C=CSC(N)=N1,train,8,0,1,200192 +neg,NEG-C010432,C[C@@]12CC3(S(=O)(=O)O)OC(O1)[C@]1(COC(=O)c4ccccc4)[C@H]3C[C@]21O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,train,6,0,1,358324 +neg,NEG-C010433,C[C@@]12CC[C@@H]3[C@@](CC[C@H]4[C@@]3(C)CCC[C@@]4(C)C(=O)O)(CC1=O)C2,train,3,0,1,301350 +neg,NEG-C010434,C[C@@]12C[C@@]3(O)O[C@@H](O1)[C@]1(COC(=O)c4ccc(O)cc4)[C@H]3C[C@@]12O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@H]1O,train,7,0,1,498073 +neg,NEG-C010435,C[C@@]12C[C@@]3(O)O[C@@H](O1)[C@]1(COC(=O)c4ccccc4)[C@H]3C[C@@]12O[C@@H]1O[C@H](COC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O,train,8,0,1,406075 +neg,NEG-C010436,C[C@@]12C[C@@]3(O)O[C@@H](O1)[C@]1(COC(=O)c4ccccc4)[C@H]3C[C@@]12O[C@@H]1O[C@H](COC(=O)c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O,train,8,0,1,498089 +neg,NEG-C010437,C[C@@]12C[C@H]3OC(=O)[C@@H]1CO[C@]14O[C@@]5([C@H]2C1=O)[C@@]3(C)OC(=O)[C@@]5(O)CC[C@H]1[C@H]4C[C@H]2O[C@]23CC=CC(=O)[C@]13C,train,5,0,1,553003 +neg,NEG-C010438,C[C@H](C(=O)O)c1cccc(C(=O)c2ccccc2)c1,train,8,0,1,121847 +neg,NEG-C010439,C[C@H](CC(=O)C[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O,train,8,0,1,553955 +neg,NEG-C010440,C[C@H](CC(=O)C[C@@H](C)[C@H]1C[C@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O,train,14,0,1,553925 +neg,NEG-C010441,C[C@H](CC(=O)C[C@@H](C)[C@H]1C[C@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O,train,8,0,1,407397 +neg,NEG-C010442,C[C@H](CCC(=O)CF)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C,train,6,0,1,382862 +neg,NEG-C010443,C[C@H](CCC(=O)NCC(=O)O)C1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1[C@H](O)[C@@H]3O,train,6,0,1,551927 +neg,NEG-C010444,C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,train,6,0,1,389930 +neg,NEG-C010445,C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,train,9,0,1,389964 +neg,NEG-C010446,C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,train,2,0,1,389970 +neg,NEG-C010447,C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,train,6,0,1,389981 +neg,NEG-C010449,C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,train,5,0,1,551922 +neg,NEG-C010452,C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,train,8,0,1,390399 +neg,NEG-C010453,C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,train,42,0,1,390174 +neg,NEG-C010454,C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,train,8,0,1,390422 +neg,NEG-C010455,C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,train,20,0,1,390198 +neg,NEG-C010456,C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,train,7,0,1,390448 +neg,NEG-C010458,C[C@H](CCC(=O)O)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]3O,train,4,0,1,396422 +neg,NEG-C010459,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C,train,11,0,1,372225 +neg,NEG-C010460,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,train,1,0,1,549956 +neg,NEG-C010461,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,train,6,0,1,372719 +neg,NEG-C010463,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C,train,6,0,1,372791 +neg,NEG-C010465,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)[C@@H](N)CC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C,train,5,0,1,553271 +neg,NEG-C010468,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,train,2,0,1,372894 +neg,NEG-C010469,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,train,9,0,1,372833 +neg,NEG-C010470,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,train,6,0,1,372689 +neg,NEG-C010471,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CCCC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,train,7,0,1,372914 +neg,NEG-C010473,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,train,23,0,1,372930 +neg,NEG-C010476,C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C,train,2,0,1,426052 +neg,NEG-C010478,C[C@H](CC[C@@]1(O)O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,train,2,0,1,425389 +neg,NEG-C010480,C[C@H](CO)Nc1cc(I)c(Cl)cn1,train,8,0,2,434743 +neg,NEG-C010481,C[C@H](CSC(=O)c1ccccc1)C(=O)N1C[C@@H](Sc2ccccc2)C[C@H]1C(=O)O,train,13,0,1,545261 +neg,NEG-C010483,C[C@H](Cc1nc2c(cnn2-c2ccccc2Cl)c(=O)[nH]1)C(F)(F)F,train,5,0,1,512013 +neg,NEG-C010484,C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)O,train,32,0,1,442585 +neg,NEG-C010485,C[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@H](O)[C@@H]1O,train,5,0,1,48348 +neg,NEG-C010486,C[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)O,train,5,0,1,511538 +neg,NEG-C010487,C[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)O,train,4,0,1,436223 +neg,NEG-C010489,C[C@H](N)C(=O)N[C@@]1(C(=O)O)C[C@@H](Sc2ncn[nH]2)[C@H]2[C@H](C(=O)O)[C@H]21,train,5,0,1,47549 +neg,NEG-C010490,C[C@H](N=C(NC#N)Nc1cccc2ncccc12)c1ccccc1,train,8,0,1,478258 +neg,NEG-C010492,C[C@H](NC(=O)C(=O)Nc1ccccc1C(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F,train,8,0,1,385664 +neg,NEG-C010493,C[C@H](NC(=O)C(C)(C)Oc1ccc(C(F)(F)F)cn1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1,train,5,0,1,391282 +neg,NEG-C010494,C[C@H](NC(=O)C(Cc1c[nH]c2ccccc12)NC(N)=O)c1ccccc1,train,8,0,1,287549 +neg,NEG-C010495,C[C@H](NC(=O)C(Cc1cc(=O)[nH]c2ccccc12)NC(=O)c1ccc(Cl)cc1)C(=O)O,train,5,0,1,331093 +neg,NEG-C010499,C[C@H](NC(=O)CCC(F)(F)F)C(=O)N[C@@H]1C(=O)N(CCO)c2ncccc2-c2ccccc21,train,5,0,1,335628 +neg,NEG-C010502,C[C@H](NC(=O)CCn1ccc2ccc(OCc3ccccc3)cc21)C(=O)O,train,8,0,1,542166 +neg,NEG-C010504,C[C@H](NC(=O)CNC(=O)c1cccc(Cl)c1)c1ccccc1,train,5,0,1,166116 +neg,NEG-C010505,C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21,train,5,0,1,550860 +neg,NEG-C010507,C[C@H](NC(=O)N1CC2CCC1C2)C(=O)O,train,8,0,1,5171 +neg,NEG-C010508,C[C@H](NC(=O)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1)c1cccs1,train,5,0,1,178295 +neg,NEG-C010509,C[C@H](NC(=O)NC1CCC2CCCC2C1)c1nc2ccccc2[nH]1,train,8,0,1,268723 +neg,NEG-C010511,C[C@H](NC(=O)OC(C)(C)C)c1cccc(C(=O)O)c1,train,5,0,1,74737 +neg,NEG-C010512,C[C@H](NC(=O)OCc1ccccc1)c1ncc(-c2ccccc2)[nH]1,train,5,0,1,249222 +neg,NEG-C010513,C[C@H](NC(=O)[C@@H](C)n1cnc2ccccc2c1=O)C(=O)NCCc1c[nH]c2ccccc12,train,4,0,1,366657 +neg,NEG-C010514,C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)O,train,5,0,1,29349 +neg,NEG-C010515,C[C@H](NC(=O)[C@@H](O)c1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21,train,5,0,1,383763 +neg,NEG-C010516,C[C@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)O,train,6,0,1,413535 +neg,NEG-C010517,C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)O,train,6,0,1,500337 +neg,NEG-C010518,C[C@H](NC(=O)c1c(C(F)F)nn(C)c1Oc1cccc(C(F)(F)F)c1)c1ccc(C(=O)O)cc1,train,5,0,1,329092 +neg,NEG-C010520,C[C@H](NC(=O)c1cc(-c2ccccc2)on1)C(=O)O,train,5,0,1,38682 +neg,NEG-C010522,C[C@H](NC(=O)c1ccc(F)c(F)c1F)C(=O)O,train,8,0,1,503372 +neg,NEG-C010523,C[C@H](NC(=O)c1ccc(F)cc1)c1ccc2c(c1)CCN2C(=O)C1CCOCC1,train,5,0,1,354571 +neg,NEG-C010524,C[C@H](NC(=O)c1ccccc1C(=O)O)c1ccccc1,train,8,0,1,125095 +neg,NEG-C010526,C[C@H](NP(=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(F)(F)[C@@H]1O)Oc1ccccc1)C(=O)OCc1ccccc1,train,8,0,1,377994 +neg,NEG-C010528,C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O,train,16,0,1,231373 +neg,NEG-C010530,C[C@H](Nc1cc(NS(=O)(=O)N2CCC2)nc(SCc2cccc(F)c2F)n1)[C@@H](O)CO,train,8,0,1,226879 +neg,NEG-C010531,C[C@H](Nc1ccc(C#N)n(C)c1=O)c1cc2cc(Cl)ccc2[nH]c1=O,train,5,0,1,201535 +neg,NEG-C010532,C[C@H](Nc1ccc2c(c1)OCCn1cc(N3C(=O)OC[C@H]3C(F)F)nc1-2)C(N)=O,train,5,0,1,212872 +neg,NEG-C010533,C[C@H](Nc1ncnc2nc[nH]c12)c1cc2ccc(F)cc2nc1-c1ccccn1,train,5,0,1,303579 +neg,NEG-C010534,C[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1,train,13,0,1,544384 +neg,NEG-C010535,C[C@H](Nc1ncnc2nc[nH]c12)c1nc2ccc(F)cc2c(=O)n1-c1ccccc1,train,5,0,1,303592 +neg,NEG-C010536,C[C@H](Nc1ncnc2sccc12)C(=O)O,train,8,0,1,446404 +neg,NEG-C010537,C[C@H](O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O,train,8,0,1,450351 +neg,NEG-C010538,C[C@H](O)C(=O)Nc1c(I)c(C(=O)NC(CO)CO)c(I)c(C(=O)NC(CO)CO)c1I,train,6,0,1,186443 +neg,NEG-C010539,C[C@H](O)C(O)(C(=O)OCc1ccccc1NC(=O)CCC(=O)O)[C@H](C)O,train,5,0,1,526353 +neg,NEG-C010540,C[C@H](O)CN1CCN(C(=O)Nc2cc(F)cc(Cl)c2)CC1,train,8,0,1,510647 +neg,NEG-C010541,C[C@H](O)CN1CCN(C(=O)Nc2ccc(-n3cnnn3)cc2)CC1,train,8,0,1,109292 +neg,NEG-C010542,C[C@H](O)CNC(=O)c1ncc(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1N,train,5,0,1,126258 +neg,NEG-C010543,C[C@H](O)[C@H](NS(=O)(=O)c1ccc2ncsc2c1)C(=O)O,train,8,0,1,13524 +neg,NEG-C010544,C[C@H](O)[C@H](O)/C=C/c1cccc(O)c1CO,train,5,0,1,450532 +neg,NEG-C010546,C[C@H](O)c1nc(=O)c2ccccc2[nH]1,train,5,0,1,421 +neg,NEG-C010550,C[C@H](Sc1nc(Cl)c2sc(N)nc2n1)c1ccccc1,train,16,0,1,36636 +neg,NEG-C010551,C[C@H](c1ccc(F)cc1CCCC(=O)O)N(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1,train,14,0,1,493499 +neg,NEG-C010552,C[C@H](c1ccccc1)N1C[C@H](C(=O)O)CC1=O,train,7,0,1,44074 +neg,NEG-C010553,C[C@H](c1ccccc1)[C@H](NC(=O)OC(C)(C)C)C(=O)O,train,5,0,1,109516 +neg,NEG-C010555,C[C@H]1C(=O)C[C@@H]2C(C(=O)OCCc3ccc(O)cc3)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21,train,8,0,1,370530 +neg,NEG-C010557,C[C@H]1C(=O)O[C@H]2[C@H](O)[C@]34C5OC(=O)[C@]3(O[C@@H]3OC(=O)[C@H](O)C34[C@H](C(C)(C)C)[C@H]5O)C12O,train,5,0,1,293894 +neg,NEG-C010558,C[C@H]1CC(=O)C2=C(C1)C(O)C(O)[C@@]1(O)[C@H]2C(=O)c2cccc(O)c2[C@@H]1O,train,5,0,1,534241 +neg,NEG-C010559,C[C@H]1CCCC(=O)CCC/C=C/c2cc(O)cc(O)c2C(=O)O1,train,8,0,1,226589 +neg,NEG-C010560,C[C@H]1CCCN1Cc1nc2ccc(NC(=O)c3ccc4c(cnn4C)c3)cc2[nH]1,train,5,0,1,338400 +neg,NEG-C010561,C[C@H]1CCC[C@H](O)CCCCCc2cc(O)cc(O)c2C(=O)O1,train,5,0,1,235665 +neg,NEG-C010562,C[C@H]1CC[C@@H](C(=O)O)CN1C(=O)OCc1ccccc1,train,4,0,1,104851 +neg,NEG-C010563,C[C@H]1CC[C@@H](C(=O)O)N1S(=O)(=O)c1ccc2c(c1)OCO2,train,5,0,1,44748 +neg,NEG-C010565,C[C@H]1CN(C(=O)c2cnc3[nH]c(=O)[nH]c3c2)CCN1S(C)(=O)=O,train,8,0,1,452133 +neg,NEG-C010566,C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)NCC(=O)O)CC[C@@]1(C)c1cccc(O)c1,train,13,0,1,495354 +neg,NEG-C010567,C[C@H]1CN(Cc2c(Cl)cccc2C(F)(F)F)C[C@@]1(CC(=O)O)C(=O)NC1CCN(CC2=CCCCC2)CC1,train,5,0,1,400433 +neg,NEG-C010568,C[C@H]1CN(S(=O)(=O)CC2CCCCC2)C[C@@H]1C(=O)O,train,8,0,1,53460 +neg,NEG-C010569,C[C@H]1CN(S(=O)(=O)c2ccc(C#N)c(Cl)c2)C[C@@H]1C(=O)O,train,8,0,1,451211 +neg,NEG-C010575,C[C@H]1C[C@@H]2[C@H]([C@@H](O)C[C@@]3(C)[C@H]2CC[C@]3(O)C(=O)COC(=O)CCC(=O)O)[C@@]2(C)C=CC(=O)C=C12,train,32,0,1,388981 +neg,NEG-C010576,C[C@H]1C[C@H](NC(=O)NCC2(c3ccccc3)CCOCC2)c2ccsc2S1(=O)=O,train,2,0,1,321791 +neg,NEG-C010577,C[C@H]1C[C@H](NC(=O)c2ccc(-c3noc(C(F)F)n3)cc2)c2ccsc2S1(=O)=O,train,5,0,1,201602 +neg,NEG-C010578,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O,train,8,0,1,491102 +neg,NEG-C010581,C[C@H]1Cc2c(C(=O)N3CCC(n4nnc5c4CCCC5)CC3)n[nH]c2[C@@H](C)O1,train,8,0,1,299580 +neg,NEG-C010582,C[C@H]1Cc2c(C(=O)N3CCc4[nH]nc(C(F)(F)F)c4C3)n[nH]c2[C@@H](C)O1,train,8,0,1,517588 +neg,NEG-C010583,C[C@H]1Cc2c(C(=O)N3CCn4c(Cc5ccccc5)nnc4C3)n[nH]c2[C@@H](C)O1,train,8,0,1,318796 +neg,NEG-C010584,C[C@H]1Cc2c(C(=O)NC3CCC(O)(C(F)(F)F)CC3)n[nH]c2[C@@H](C)O1,train,8,0,1,147929 +neg,NEG-C010586,C[C@H]1Cc2c([nH]c3cc(Cl)c(F)cc23)[C@@]2(N1)C(=O)Nc1ccc(Cl)cc12,train,8,0,1,239101 +neg,NEG-C010587,C[C@H]1Cc2ccccc2N1C(=O)Cc1nc(=O)cc(N2CCOCC2)[nH]1,train,5,0,1,260279 +neg,NEG-C010588,C[C@H]1NCCC[C@H]1NC(=O)c1cnc2nccn2c1,train,8,0,1,47296 +neg,NEG-C010589,C[C@H]1OC(=O)c2c(O)ccc(O)c2[C@H]1O,train,5,0,1,1030 +neg,NEG-C010590,C[C@H]1OCC(=O)N(Cc2ccccc2)[C@@H]1C(=O)NC1CC(C)(C)NC(C)(C)C1,train,5,0,1,491271 +neg,NEG-C010592,C[C@H]1OC[C@]2(c3cc(NC(=O)c4cnc(C(F)F)cn4)ccc3F)N=C(N)SC[C@H]12,train,5,0,1,245334 +neg,NEG-C010594,C[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O,train,13,0,1,440034 +neg,NEG-C010595,C[C@H]1O[C@H](OC2[C@@H](O)[C@@H](O)C(O)[C@H](O)[C@H]2O)[C@@H](N)C[C@@H]1N=C(N)C(=O)O,train,21,0,1,79600 +neg,NEG-C010596,C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@H]12,train,4,0,1,407533 +neg,NEG-C010599,C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O,train,13,0,1,508188 +neg,NEG-C010600,C[C@H]1[C@H]2N(C(=O)CN(C)N2C(=O)NCc2ccccc2)[C@@H](Cc2ccc(OP(=O)(O)O)cc2)C(=O)N1Cc1cccc2cccnc12,train,5,0,1,412543 +neg,NEG-C010601,C[C@H]1[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC=C(C(=O)O)[C@H]2C[C@@H]1O,train,5,0,1,153228 +neg,NEG-C010602,C[C@H]1c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21,train,21,0,1,337783 +neg,NEG-C010603,C[C@H]1c2ccccc2O[C@H]1C(=O)O,train,4,0,1,790 +neg,NEG-C010604,C[C@](C#N)(COc1cc(C#N)ccc1C(F)(F)F)NC(=O)c1ccc(SC(F)(F)F)cc1,train,5,0,1,273729 +neg,NEG-C010605,C[C@](N)(Cc1ccc(O)c(O)c1)C(=O)O,train,13,0,1,3983 +neg,NEG-C010606,C[C@](N)(Cc1ccc(O)cc1)C(=O)O,train,4,0,1,3902 +neg,NEG-C010607,C[C@](N)(Cc1ccc(OC(F)(F)F)cc1)C(=O)O,train,8,0,1,12755 +neg,NEG-C010608,C[C@](O)(COc1ccc(Cl)c(F)c1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1,train,8,0,1,198723 +neg,NEG-C010610,C[C@](O)(Cn1ccc2cc(F)ccc21)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1,train,8,0,1,481334 +neg,NEG-C010614,C[C@]1(Cn2ccnn2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O,train,13,0,1,446935 +neg,NEG-C010615,C[C@]1(O)CCC[C@@H]1n1c(=O)c(C(F)F)cc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc21,train,8,0,1,297579 +neg,NEG-C010616,C[C@]1(O)CC[C@@H]2C(C(=O)O)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21,train,5,0,1,153218 +neg,NEG-C010618,C[C@]1(O)CC[C@@H]2C(C(=O)O)=CO[C@@H](O[C@@H]3O[C@H](COC(=O)c4ccc(O)cc4)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21,train,8,0,1,358267 +neg,NEG-C010619,C[C@]1(O)C[C@@H](O)[C@@H]2C(C(=O)O)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21,train,8,0,1,153233 +neg,NEG-C010620,C[C@]1(O)C[C@@H](O)[C@]2(O)C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21,train,5,0,1,114064 +neg,NEG-C010621,C[C@]1(OC(=O)/C=C/c2ccc(O)cc2)C[C@@H](O)[C@]2(O)C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C12,train,8,0,1,370574 +neg,NEG-C010622,C[C@]1(OC(=O)/C=C\c2ccc(O)cc2)C[C@@H](O)[C@]2(O)C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C12,train,8,0,1,370543 +neg,NEG-C010623,C[C@]1(c2ccccc2)C[C@H]1C(=O)NCc1cncc(O)c1,train,8,0,1,171330 +neg,NEG-C010624,C[C@]1(c2nc3c(C(N)=O)cccc3[nH]2)CCCN1,train,13,0,1,45800 +neg,NEG-C010626,C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COP(=O)(O)O,train,16,0,1,325656 +neg,NEG-C010627,C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F,train,12,0,1,488416 +neg,NEG-C010629,C[C@]12CCC(=O)C=C1C=C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)CCC(=O)O,train,8,0,1,345507 +neg,NEG-C010630,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)O,train,13,0,1,382035 +neg,NEG-C010631,C[C@]12CCCN1CC1=NNC(=O)c3cc(F)cc4[nH]c2c1c34,train,12,0,1,516278 +neg,NEG-C010633,C[C@]12CCC[C@](C)(C(=O)O)C1[C@@H](O)[C@@H](O)C13CC(CCC12)C(CO)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3,train,4,0,1,389891 +neg,NEG-C010634,C[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](CCCCCCCCC[S+]([O-])CCCC(F)(F)C(F)(F)F)[C@H]3[C@@H]1CC[C@@H]2O,train,5,0,1,411751 +neg,NEG-C010635,C[C@]12CC[C@@H]3c4ccc(OC(=O)N(CCCl)CCCl)cc4CC[C@H]3[C@@H]1CC[C@@H]2OP(=O)(O)O,train,8,0,1,359931 +neg,NEG-C010637,C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2C(=O)[C@@H](O)[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O,train,3,0,1,371550 +neg,NEG-C010638,C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2C(=O)[C@H](O)[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O,train,4,0,1,371536 +neg,NEG-C010639,C[C@]12CC[C@H](OS(=O)(=O)O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12,train,5,0,1,271746 +neg,NEG-C010640,C[C@]12CC[C@H]3[C@@H](CC[C@@]45O[C@@H]4C(O)=C(C#N)C[C@]35C)[C@@H]1CC[C@@H]2O,train,13,0,1,298483 +neg,NEG-C010642,C[S+]([O-])CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,train,8,0,1,33902 +neg,NEG-C010643,C[S+]([O-])CCNC(=O)c1ccc2c(Br)cnn2c1,train,5,0,1,12342 +neg,NEG-C010646,C[S+]([O-])Cc1cccc(C(=O)NS(=O)(=O)c2cccc3ncccc23)c1,train,8,0,1,204529 +neg,NEG-C010647,C[S+]([O-])Cc1cccc(NC(=O)C2CCC3CCCCC3C2)c1,train,5,0,1,480935 +neg,NEG-C010648,C[S+]([O-])Cc1ccccc1NC(=O)NC1CC2CC1C1CCCC21,train,5,0,1,268230 +neg,NEG-C010649,C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1,train,16,0,1,485549 +neg,NEG-C010651,C[S+]([O-])c1nncn1Cc1nc(N)c2c3c(sc2n1)CCCC3,train,5,0,1,67596 +neg,NEG-C010652,C[Si](C)(C)CCOCn1ccc2c(Cl)c(C(=O)O)cnc21,train,5,0,1,72966 +neg,NEG-C010653,Cc1[nH]c(-c2ccc(Cl)cc2)cc1C(=O)NC1CCCC1,train,8,0,1,173923 +neg,NEG-C010654,Cc1[nH]c(-c2ccccc2)nc1C(=O)NC1CC2(CCN(C)CC2)Oc2ccccc21,train,8,0,1,378839 +neg,NEG-C010655,Cc1[nH]c(-c2nnc(C3CCC3)o2)c(C)c1S(=O)(=O)NCc1ccccc1F,train,5,0,1,255499 +neg,NEG-C010656,Cc1[nH]c(-n2nc(C3CC3)cc2NC(=O)COc2ccccc2F)nc(=O)c1C,train,5,0,1,281934 +neg,NEG-C010658,Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NCCN1CCCC1,train,16,0,1,339173 +neg,NEG-C010659,Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NC[C@H](O)CN1CCOCC1,train,7,0,1,492732 +neg,NEG-C010661,Cc1[nH]c(/C=C2\C(=O)Nc3ccc(S(=O)(=O)Cc4c(Cl)cccc4Cl)cc32)c(C)c1C(=O)N1CCC[C@@H]1CN1CCCC1,train,6,0,1,410489 +neg,NEG-C010662,Cc1[nH]c(/C=C2\C(=O)Nc3ccc(S(=O)(=O)N(C)c4cccc(Cl)c4)cc32)c(C)c1C(=O)N1CCN(C)CC1,train,5,0,1,398674 +neg,NEG-C010663,Cc1[nH]c(=O)[nH]c(=O)c1CC(=O)N1CC(C)CCCC1C,train,8,0,1,112379 +neg,NEG-C010667,Cc1[nH]c(=O)c(C#N)cc1-c1ccc2nccn2c1,train,10,0,1,55673 +neg,NEG-C010668,Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1,train,12,0,1,35296 +neg,NEG-C010669,Cc1[nH]c(=O)c(C(=O)NC(C)C[S+](C)[O-])cc1-c1ccccc1,train,8,0,1,180069 +neg,NEG-C010671,Cc1[nH]c(C(=O)N2CCC(CC(=O)N3CCCC3)CC2)c(C)c1C(=O)OC(C)C,train,6,0,1,346465 +neg,NEG-C010673,Cc1[nH]c(C(=O)N2CCC(CC(=O)NCCc3c[nH]c4ccccc34)CC2)c(C)c1C,train,7,0,1,381151 +neg,NEG-C010674,Cc1[nH]c(C(=O)N2CCN(c3cccc(Cl)c3)CC2)c(C)c1S(=O)(=O)N1CCOCC1,train,5,0,1,322697 +neg,NEG-C010675,Cc1[nH]c(C(=O)NCc2ccccc2Cl)c(C)c1S(=O)(=O)N1CCCC1,train,8,0,1,223376 +neg,NEG-C010679,Cc1[nH]c2c(N3CCO[C@H](CO)C3)c(C#N)c(C(F)(F)F)nc2c1Cl,train,7,0,1,86830 +neg,NEG-C010682,Cc1[nH]c2cc(=O)[nH]n2c(=O)c1CCC(=O)N[C@H](CO)Cc1ccccc1,train,5,0,1,260464 +neg,NEG-C010683,Cc1[nH]c2ccc(-c3nnc(SCC(=O)NCCc4nc5ccccc5[nH]4)o3)cc2c1C,train,8,0,1,351519 +neg,NEG-C010684,Cc1[nH]c2ccc(F)cc2c1-c1nc2c3cccnc3c3ncccc3c2[nH]1,train,5,0,1,544302 +neg,NEG-C010685,Cc1[nH]c2ccc(F)cc2c1CC(=O)O,train,5,0,1,10472 +neg,NEG-C010686,Cc1[nH]c2ccc(N(C)C)cc2c(=O)c1CN1CC(C)OC(C)C1,train,4,0,1,270113 +neg,NEG-C010687,Cc1[nH]c2ccc(OC(=O)N3CCOCC3)cc2c1C(=O)OC(C)C,train,16,0,2,475327 +neg,NEG-C010688,Cc1[nH]c2ccccc2c1/C=N/NC(=O)CCC(=O)Nc1ccccc1,train,8,0,1,283124 +neg,NEG-C010690,Cc1[nH]c2ccccc2c1/C=N/NC(=O)c1csc2ccccc12,train,8,0,1,240418 +neg,NEG-C010691,Cc1[nH]c2ccccc2c1C(=O)N1CCCC(CCC(=O)O)C1,train,8,0,1,224311 +neg,NEG-C010692,Cc1[nH]c2ccccc2c1C(=O)O,train,5,0,1,9650 +neg,NEG-C010693,Cc1[nH]c2ccccc2c1C1=C(NCCc2ccc(F)cc2)C(=O)N(C)C1=O,train,5,0,1,331222 +neg,NEG-C010695,Cc1[nH]c2ccccc2c1C1c2ccccc2C(=O)N1CCC(=O)O,train,8,0,1,277867 +neg,NEG-C010700,Cc1[nH]c2ccccc2c1NC(=O)CCC(C)(C)C,train,5,0,1,148130 +neg,NEG-C010702,Cc1[nH]ccc(=O)c1OCC(=O)Nc1ccc(C(C)C)cc1,train,8,0,1,179864 +neg,NEG-C010704,Cc1[nH]ccc2c1[nH]c1cc(=O)ccc12,train,5,0,1,21948 +neg,NEG-C010705,Cc1[nH]cnc1CN1CCN(C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](Cc2ccccc2)C1=O,train,5,0,1,359818 +neg,NEG-C010706,Cc1[nH]n(-c2ccccn2)c(=O)c1C(=O)Nc1ccccc1,train,8,0,1,121464 +neg,NEG-C010707,Cc1[nH]n(-c2nc(-c3ccc(F)cc3)cs2)c(=O)c1CCC(=O)Nc1ccccc1F,train,8,0,1,544483 +neg,NEG-C010708,Cc1[nH]n(-c2nc3c(Cl)c(Cl)ccc3[nH]2)c(=O)c1C1OC(=O)c2ccccc21,train,5,0,1,238623 +neg,NEG-C010709,Cc1[nH]n2c(=O)cc(-c3ccccc3)nc2c1-c1ccccc1,train,8,0,1,240128 +neg,NEG-C010710,Cc1[nH]nc(-c2c(C)sc(C)c2S(=O)(=O)N2CCN(c3ccccc3F)CC2)c1C,train,1,0,1,319643 +neg,NEG-C010711,Cc1[nH]nc(-c2c(C)sc(C)c2S(=O)(=O)NCc2ccc(Cl)cc2)c1C,train,8,0,1,216162 +neg,NEG-C010713,Cc1[nH]nc(-c2ccc(Cl)cc2)c1CC(=O)N[C@@H](Cc1ccccc1)C(=O)O,train,5,0,1,307816 +neg,NEG-C010714,Cc1[nH]nc(-c2ccc(S(=O)(=O)N3CCOCC3)o2)c1C,train,5,0,1,47193 +neg,NEG-C010716,Cc1[nH]nc(C(=O)O)c1F,train,5,0,1,427449 +neg,NEG-C010717,Cc1[nH]nc(C(F)(F)F)c1C(=O)Nc1cnn(C(C)C)c1,train,8,0,1,26447 +neg,NEG-C010719,Cc1[nH]nc(C(F)(F)F)c1Cc1sc2c(c1C(=O)N1C[C@](C)(O)CO1)c(=O)n(C)c(=O)n2C(C)C,train,8,0,1,317104 +neg,NEG-C010720,Cc1[nH]nc(C(F)(F)F)c1Cc1sc2c(c1C(=O)O)c(=O)n(C)c(=O)n2C(C)C,train,10,0,2,166651 +neg,NEG-C010721,Cc1[nH]nc(C(F)F)c1C(=O)O,train,5,0,1,429743 +neg,NEG-C010722,Cc1[nH]nc(C(F)F)c1NC(=O)CC1CCOCC1,train,5,0,1,30142 +neg,NEG-C010724,Cc1[nH]nc2c1C(c1cc(CO)cc(-c3ccccc3)c1)(C(C)C)C(C#N)=C(N)O2,train,8,0,1,493663 +neg,NEG-C010725,Cc1[nH]nc2c1NC(=O)C(C#N)C2c1c(F)cccc1Cl,train,13,0,2,55215 +neg,NEG-C010726,Cc1[nH]nc2c1[C@@](c1cc(CO)cc(-c3ccccc3)c1)(C(C)C)C(C#N)=C(N)O2,train,5,0,1,493676 +neg,NEG-C010727,Cc1[nH]nc2cc(NC(=O)C3CCOCC3)ccc12,train,5,0,1,68640 +neg,NEG-C010728,Cc1[nH]nc2cc(NC(=O)c3cccc(OC(F)F)c3)ccc12,train,8,0,1,515672 +neg,NEG-C010730,Cc1[nH]nc2ccc(C(=O)NS(C)(=O)=O)cc12,train,8,0,1,1555 +neg,NEG-C010732,Cc1[nH]nc2ncc(NC(=O)C3CCn4cncc4C3)cc12,train,5,0,1,94419 +neg,NEG-C010733,Cc1[nH]ncc1-c1nnnn1-c1ccc(Br)cc1,train,5,0,1,20387 +neg,NEG-C010735,Cc1[nH]ncc1C(=O)N1C[C@H]2COC[C@@]2(C(=O)O)C1,train,5,0,1,27835 +neg,NEG-C010736,Cc1[nH]ncc1C(=O)Nc1cccc(-c2cnco2)c1,train,5,0,1,58167 +neg,NEG-C010737,Cc1[nH]ncc1C1CCN(C(=O)Nc2ccc3ccc(=O)n(C)c3c2)CC1,train,5,0,1,290426 +neg,NEG-C010738,Cc1[nH]ncc1C1CCN(C(=O)Nc2cccc(-c3ncn(C)n3)c2)CC1,train,5,0,1,263149 +neg,NEG-C010739,Cc1[nH]ncc1CCCNC(=O)CCNC(=O)c1cc2cccc([N+](=O)[O-])c2[nH]1,train,8,0,1,535013 +neg,NEG-C010740,Cc1[nH]ncc1CNC(=O)N1CCCCC1CCC(=O)O,train,5,0,1,78207 +neg,NEG-C010742,Cc1[nH]ncc1CNS(=O)(=O)c1cn(C)cn1,train,5,0,1,441868 +neg,NEG-C010743,Cc1[nH]ncc1S(=O)(=O)N1CC2CCCC(N)C2C1,train,5,0,1,32607 +neg,NEG-C010745,Cc1c(-c2ccc(-c3ccccc3F)cc2)nc2ccc(F)cc2c1C(=O)O,train,8,0,1,347483 +neg,NEG-C010746,Cc1c(-c2ccc(C(N)=O)c3[nH]c4cc(C(C)(C)O)ccc4c23)cccc1-n1cnc2ccccc2c1=O,train,6,0,1,408328 +neg,NEG-C010747,Cc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cnn1CC12CC3CC(CC(C3)C1)C2,train,8,0,1,417725 +neg,NEG-C010750,Cc1c(-c2cccc(NC(=O)c3cccs3)c2)nc2ncccn12,train,5,0,1,200877 +neg,NEG-C010751,Cc1c(-c2ccccc2)n[nH]c1C(=O)O,train,8,0,1,503584 +neg,NEG-C010752,Cc1c(-c2ccnn2C)cc(C(=O)NCc2ccc(S(C)(=O)=O)cn2)c(=O)n1-c1cccc(C(F)(F)F)c1,train,8,0,1,374306 +neg,NEG-C010753,Cc1c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)C2c2ccccc2)cnn1-c1ccccc1,train,8,0,1,377396 +neg,NEG-C010754,Cc1c(Br)c(C(=O)NCc2cc3cc(Cl)ccc3[nH]2)nn1C,train,5,0,1,456360 +neg,NEG-C010755,Cc1c(Br)c(C(F)(F)F)nn1CC(=O)NCC#N,train,8,0,1,444998 +neg,NEG-C010756,Cc1c(Br)cc(F)cc1C(=O)N(CC(N)=O)CC(C)C,train,2,0,1,454677 +neg,NEG-C010757,Cc1c(Br)cc(F)cc1C(=O)NCCn1ncnn1,train,4,0,1,11061 +neg,NEG-C010759,Cc1c(Br)cccc1C(=O)NC1(CO)CCOC1,train,5,0,1,451773 +neg,NEG-C010760,Cc1c(Br)sc2[nH]c(=O)n(C(C)(C)C(=O)OC(C)(C)C)c(=O)c12,train,8,0,1,101796 +neg,NEG-C010761,Cc1c(C#N)c(O)c(Cc2ccccc2)c(=O)n1-c1ccccc1,train,8,0,1,537188 +neg,NEG-C010762,Cc1c(C#N)cccc1C(=O)Nc1ccc(-n2ccnc2C)c(F)c1,train,8,0,1,477852 +neg,NEG-C010765,Cc1c(C(=O)N(C)C)sc2[nH]c(=O)n(Cc3ccccc3)c(=O)c12,train,4,0,1,167967 +neg,NEG-C010766,Cc1c(C(=O)N(C)Cc2ncn[nH]2)cnn1C(C)C,train,5,0,1,31724 +neg,NEG-C010767,Cc1c(C(=O)N2CCCC(c3n[nH]c(C4CC4)n3)C2)oc2ccc(F)cc12,train,8,0,1,284554 +neg,NEG-C010769,Cc1c(C(=O)N2CCC[C@H]2C(=O)O)oc2c(F)cccc12,train,8,0,1,456528 +neg,NEG-C010772,Cc1c(C(=O)NC(CO)c2ccc(F)cc2)nnn1-c1cccc2cnccc12,train,5,0,1,305280 +neg,NEG-C010773,Cc1c(C(=O)NC2(CCO)CCOC2)n[nH]c1C(F)(F)F,train,6,0,1,29075 +neg,NEG-C010775,Cc1c(C(=O)NC2CCC(C(F)F)CC2)[nH]c(=O)c2ccccc12,train,8,0,1,216371 +neg,NEG-C010776,Cc1c(C(=O)NC2CCN(C(=O)C3CC3)CC2C)cnn1-c1ccncc1,train,8,0,1,295357 +neg,NEG-C010778,Cc1c(C(=O)NCCS(N)(=O)=O)ccc2cncn12,train,8,0,1,16039 +neg,NEG-C010779,Cc1c(C(=O)NCCn2cc(-c3ccccc3)nn2)cnn1C(C)C,train,5,0,1,226172 +neg,NEG-C010780,Cc1c(C(=O)NC[C@@H](O)c2cccc(Br)c2)cnn1-c1ccc(=O)[nH]n1,train,8,0,1,163184 +neg,NEG-C010783,Cc1c(C(=O)Nc2[nH]nc3c2c(-c2ccccc2)nn3C)nnn1C(C)C,train,5,0,1,219819 +neg,NEG-C010784,Cc1c(C(=O)Nc2cc(F)cc(F)c2)cnn1-c1ccccc1,train,8,0,1,157581 +neg,NEG-C010785,Cc1c(C(=O)Nc2ccc(-n3cncn3)c(Cl)c2)nnn1-c1cccc2ncccc12,train,5,0,1,302775 +neg,NEG-C010786,Cc1c(C(=O)Nc2ccc(CN)cc2)ncnc1N1CCC(C#N)(c2ccccc2)CC1,train,5,0,1,494983 +neg,NEG-C010787,Cc1c(C(=O)Nc2ccc(F)cc2)cnc2nc(-c3cccnc3)nn12,train,8,0,1,199112 +neg,NEG-C010788,Cc1c(C(=O)Nc2ccc(F)cc2)sc2nc3n(c(=O)c12)CCC3,train,5,0,1,521948 +neg,NEG-C010789,Cc1c(C(=O)Nc2ccc(N3CCC(N4CCOCC4)CC3)c(C#N)c2)cnn1-c1ccc(Cl)cc1,train,4,0,1,392570 +neg,NEG-C010790,Cc1c(C(=O)Nc2ccc(N3C[C@@H](C)O[C@@H](C)C3)nc2)cccc1-c1ccc(OC(F)(F)F)cc1,train,28,0,1,384868 +neg,NEG-C010793,Cc1c(C(=O)Nc2ccc3ccccc3c2)cnn1-c1ccccn1,train,5,0,1,275644 +neg,NEG-C010795,Cc1c(C(=O)Nc2cccc(C(F)(F)F)c2)cc(-c2ccccc2)n1CCCN1CCOCC1,train,5,0,1,386125 +neg,NEG-C010797,Cc1c(C(=O)Nc2cccnc2)oc2ccc(Br)cc12,train,5,0,1,81979 +neg,NEG-C010798,Cc1c(C(=O)O)[nH]c(=O)c2ccccc12,train,5,0,1,21015 +neg,NEG-C010799,Cc1c(C(=O)O)c(=O)oc2cc(F)ccc12,train,5,0,1,19701 +neg,NEG-C010800,Cc1c(C(=O)O)c(O)cc2c1C(=O)c1c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c(O)c1C2=O,train,8,0,1,332178 +neg,NEG-C010801,Cc1c(C(=O)O)cc(Cl)cc1S(=O)(=O)NCC[S+](C)[O-],train,5,0,1,15565 +neg,NEG-C010802,Cc1c(C(=O)O)ccc2cncn12,train,5,0,1,445242 +neg,NEG-C010803,Cc1c(C(=O)O)cccc1S(=O)(=O)N1CCOC(C)C1,train,8,0,1,48198 +neg,NEG-C010804,Cc1c(C(=O)O)cnc2ccccc12,train,4,0,1,448711 +neg,NEG-C010806,Cc1c(C(=O)O)oc(=O)c2ccccc12,train,8,0,1,20282 +neg,NEG-C010807,Cc1c(C(=O)O)oc2c(F)cc(F)cc12,train,5,0,1,6449 +neg,NEG-C010808,Cc1c(C(=O)O)oc2c(F)cccc12,train,5,0,1,503323 +neg,NEG-C010809,Cc1c(C(=O)O)oc2ccc(S(=O)(=O)N3CCN(C)CC3)cc12,train,5,0,1,99772 +neg,NEG-C010810,Cc1c(C(=O)O)oc2ccccc12,train,5,0,1,8592 +neg,NEG-C010811,Cc1c(C(=O)O)oc2ccccc2c1=O,train,8,0,1,20266 +neg,NEG-C010812,Cc1c(C(=O)O)sc2[nH]c(=O)n(C(C)(C)C(=O)OC(C)(C)C)c(=O)c12,train,15,0,2,143146 +neg,NEG-C010813,Cc1c(C(=O)O)sc2nc(SCC(N)=O)n(C3CCCCC3)c(=O)c12,train,5,0,1,139449 +neg,NEG-C010814,Cc1c(C(=O)O)sc2nccn12,train,5,0,1,432839 +neg,NEG-C010815,Cc1c(C(=O)OC(C)C)sc(NC(=O)C2CC3CCC2C3)c1C#N,train,6,0,1,224699 +neg,NEG-C010816,Cc1c(C(=O)OC(C)C)sc(NC(=O)Cc2ccccc2)c1C#N,train,8,0,1,210516 +neg,NEG-C010817,Cc1c(C(=O)c2ccccc2)oc2cc(NC(=O)C(C)C)ccc12,train,2,0,1,280872 +neg,NEG-C010818,Cc1c(C(=S)Nc2ccccc2)cnn1-c1ccc(Br)cc1,train,5,0,1,158487 +neg,NEG-C010819,Cc1c(C(C)NC(=O)C2(O)CCOCC2)cnn1-c1ccc(F)cc1,train,8,0,1,223954 +neg,NEG-C010820,Cc1c(C(C)NS(=O)(=O)c2cnn(C)c2)cnn1C,train,5,0,1,18115 +neg,NEG-C010821,Cc1c(C(N)=O)cc([N+](=O)[O-])cc1[N+](=O)[O-],train,5,0,1,438198 +neg,NEG-C010822,Cc1c(C(NS(=O)(=O)c2ccc(Cl)s2)C(=O)O)cnn1C,train,8,0,1,12575 +neg,NEG-C010823,Cc1c(C)c(C(=O)O)c(O)c(C)c1O,train,5,0,1,3017 +neg,NEG-C010824,Cc1c(C)c(C)c(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(C)CCO3)c(C)c1C,train,5,0,1,488164 +neg,NEG-C010825,Cc1c(C)c2c(c(C)c1O)CCC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)O2,train,8,0,1,549240 +neg,NEG-C010827,Cc1c(C)c2c(c(C)c1OP(=O)(O)O)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2,train,4,0,1,404730 +neg,NEG-C010828,Cc1c(C)c2ccc(OC(C)C(=O)N[C@@H](CC(C)C)C(=O)O)c(C)c2oc1=O,train,4,0,1,323797 +neg,NEG-C010831,Cc1c(C)c2ccc(OC(C)C(=O)N[C@@H](Cc3ccccc3)C(=O)O)c(C)c2oc1=O,train,8,0,1,549049 +neg,NEG-C010832,Cc1c(C)c2ccc(OCC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)c(C)c2oc1=O,train,8,0,1,375760 +neg,NEG-C010833,Cc1c(C)c2ccc(OCC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)cc2oc1=O,train,8,0,1,363794 +neg,NEG-C010834,Cc1c(C2(c3cc(C(C)C)c(O)c(Br)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c(O)c1Br,train,5,0,1,392154 +neg,NEG-C010835,Cc1c(C2C(C(=O)O)CC(=O)N2C)cnn1C,train,8,0,1,16389 +neg,NEG-C010837,Cc1c(C2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cnn1C,train,8,0,1,539852 +neg,NEG-C010838,Cc1c(CC(=O)N(C)C2CCS(=O)(=O)C2)c(=O)oc2cc3occ(-c4ccc(F)cc4)c3cc12,train,5,0,1,374385 +neg,NEG-C010840,Cc1c(CC(=O)NCCCC[C@H](NC(=O)[C@@H](C)N)C(=O)O)c(=O)oc2cc(N)ccc12,train,8,0,1,324438 +neg,NEG-C010841,Cc1c(CC(=O)NCCCN2CCOCC2)c(=O)oc2c(C)c(O)ccc12,train,8,0,1,296738 +neg,NEG-C010842,Cc1c(CC(=O)NCCc2nc(-c3ccccc3)no2)c(=O)oc2cc(O)ccc12,train,8,0,1,330655 +neg,NEG-C010843,Cc1c(CC(=O)NS(=O)(=O)c2cc(Br)cc(C#N)c2)cnn1C,train,5,0,1,58638 +neg,NEG-C010846,Cc1c(CC(=O)N[C@H](CCCNC(N)=O)C(=O)O)c(=O)oc2cc(O)ccc12,train,5,0,1,530704 +neg,NEG-C010847,Cc1c(CC(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)c(=O)oc2cc(O)c(Cl)cc12,train,8,0,1,348355 +neg,NEG-C010848,Cc1c(CC(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)c(=O)oc2cc(O)ccc12,train,5,0,1,349304 +neg,NEG-C010849,Cc1c(CC(=O)N[C@H](Cc2ccccc2)C(=O)O)c(=O)oc2cc(O)ccc12,train,8,0,1,486137 +neg,NEG-C010850,Cc1c(CC(=O)N[C@H](Cc2ccccc2)C(=O)O)c(=O)oc2cc3occ(-c4ccccc4)c3cc12,train,5,0,1,401626 +neg,NEG-C010851,Cc1c(CC(=O)O)c2cccnc2n1Cc1ccc(S(C)(=O)=O)cc1C(F)(F)F,train,5,0,1,243139 +neg,NEG-C010852,Cc1c(CC(=O)O)nnn1-c1cccc(Cl)c1,train,4,0,1,447643 +neg,NEG-C010853,Cc1c(CCC(=O)NC2(c3cccc(OC(F)(F)F)c3)CCOCC2)cnn1C,train,5,0,1,483698 +neg,NEG-C010854,Cc1c(CCC(=O)NCC(=O)N[C@H](CC(C)C)C(=O)O)c(=O)oc2c(C)c(O)ccc12,train,8,0,1,343241 +neg,NEG-C010855,Cc1c(CCC(=O)NCC2CCCO2)c(=O)n2nc(-c3ccccc3)nc2n1C,train,5,0,1,320617 +neg,NEG-C010856,Cc1c(CCC(=O)N[C@H](CCCNC(N)=O)C(=O)O)c(=O)oc2cc(O)ccc12,train,5,0,1,262539 +neg,NEG-C010858,Cc1c(CCC(=O)N[C@H](Cc2ccc(O)cc2)C(=O)O)c(=O)oc2c(C)c(O)ccc12,train,5,0,1,353061 +neg,NEG-C010859,Cc1c(CCC(=O)N[C@H](Cc2ccccc2)C(=O)O)c(=O)oc2cc(O)ccc12,train,8,0,1,333219 +neg,NEG-C010861,Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CCC(=O)N3)oc2ccccc12,train,4,0,1,332743 +neg,NEG-C010862,Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2[nH]c(C#N)cc12,train,5,0,1,364451 +neg,NEG-C010865,Cc1c(CNc2cc(C(F)(F)F)nc(-c3cccnc3)n2)cnn1C,train,8,0,1,123285 +neg,NEG-C010867,Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3C[C@H](O)C[C@@H]3C(=O)O)cc2Cl)cccc1-c1ccc2c(c1)OCCO2,train,8,0,1,415784 +neg,NEG-C010868,Cc1c(Cc2ccc3ccccc3n2)c2cc(F)ccc2n1CC(=O)O,train,4,0,1,304140 +neg,NEG-C010869,Cc1c(Cc2ccccc2)c(=O)oc2c(C)c(OCC(=O)N[C@@H](CC(C)C)C(=O)O)ccc12,train,8,0,1,387031 +neg,NEG-C010870,Cc1c(Cc2ccccc2)c(=O)oc2cc(OCC(=O)N[C@@H](CC(C)C)C(=O)O)ccc12,train,5,0,1,378576 +neg,NEG-C010871,Cc1c(Cc2ccccc2)c(=O)oc2cc(OCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)ccc12,train,4,0,1,552869 +neg,NEG-C010872,Cc1c(Cc2ccccc2)c(NCCN2CCOCC2)n2c(nc3ccccc32)c1C#N,train,6,0,1,385845 +neg,NEG-C010874,Cc1c(Cl)c(C(=O)N2N=C(C(F)F)CC2(O)C(F)F)nn1C,train,5,0,1,11191 +neg,NEG-C010875,Cc1c(Cl)c(C(=O)NNC(=S)NCc2ccco2)nn1C,train,13,0,1,26276 +neg,NEG-C010877,Cc1c(Cl)c(C(F)(F)F)nn1C(C)C(=O)O,train,8,0,1,438222 +neg,NEG-C010879,Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)O,train,8,0,1,432755 +neg,NEG-C010881,Cc1c(Cl)c(C(F)F)nn1CC(=O)O,train,6,0,1,501398 +neg,NEG-C010882,Cc1c(Cl)c(C)[n+]([O-])c(Cl)c1-c1noc(-c2cc(O)c(O)c([N+](=O)[O-])c2)n1,train,16,0,1,80965 +neg,NEG-C010883,Cc1c(Cl)cc(C(=O)O)cc1S(=O)(=O)NCC1(N2CCOCC2)CC1,train,8,0,1,144806 +neg,NEG-C010884,Cc1c(Cl)cccc1NC(=O)C12CCC(C)(C(=O)C1)C2(C)C,train,6,0,1,223538 +neg,NEG-C010885,Cc1c(Cl)cccc1NC(=O)CSc1nc(=O)[nH]c2c1CCCC2,train,8,0,1,170174 +neg,NEG-C010886,Cc1c(Cl)cccc1NC(=O)Cc1cc(-c2ccc(F)cc2)on1,train,8,0,1,199689 +neg,NEG-C010887,Cc1c(Cl)cccc1NC(=O)NCCn1ncccc1=O,train,7,0,1,63120 +neg,NEG-C010888,Cc1c(Cl)cccc1NC(=O)c1ccc(-n2cccn2)cc1,train,5,0,1,465737 +neg,NEG-C010891,Cc1c(Cl)cccc1Nc1ccccc1C(=O)O,train,10,0,1,57518 +neg,NEG-C010892,Cc1c(Cl)cccc1Nc1ncccc1C(=O)O,train,10,0,1,36484 +neg,NEG-C010893,Cc1c(Cl)cccc1S(=O)(=O)NCCC(O)c1ccco1,train,8,0,1,65618 +neg,NEG-C010894,Cc1c(Cl)cccc1S(=O)(=O)Nc1nc(CC(=O)N2CCN(C)CC2)cs1,train,5,0,1,182248 +neg,NEG-C010895,Cc1c(Cl)cccc1S(=O)(=O)Nc1nc(NCCc2ccccc2)nc2c1CN(Cc1ccccc1)CC2,train,5,0,1,402423 +neg,NEG-C010896,Cc1c(Cl)cncc1C(=O)O,train,6,0,1,432788 +neg,NEG-C010898,Cc1c(Cl)cnn1CC(=O)O,train,4,0,1,430052 +neg,NEG-C010899,Cc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc(C(=O)NCC(C)(C)C)cn1,train,4,0,1,340601 +neg,NEG-C010900,Cc1c(F)cccc1CCCCOc1ccc(C#Cc2ccc(F)c3c(CCCC(=O)O)c(C)n(CCCC(=O)O)c23)cc1,train,8,0,1,415853 +neg,NEG-C010902,Cc1c(F)cccc1NC(=O)c1cn(CC(O)c2ccco2)nn1,train,5,0,1,123737 +neg,NEG-C010904,Cc1c(N2CCN(C)[C@@H](C)C2)ccc2c3c(c(=O)oc12)CN(C(=O)c1ccc(NS(C)(=O)=O)c(OC(F)(F)F)c1)CC3,train,6,0,1,553008 +neg,NEG-C010906,Cc1c(NC(=O)C2CC2)cccc1NC(=O)C1CCCCC1C(=O)O,train,8,0,1,264375 +neg,NEG-C010907,Cc1c(NC(=O)C2CC23CCS(=O)(=O)CC3)n[nH]c1C1CC1,train,8,0,1,108655 +neg,NEG-C010908,Cc1c(NC(=O)CNC(=O)C2CCCCC2)c(=O)n(-c2ccccc2)n1C,train,8,0,1,296943 +neg,NEG-C010909,Cc1c(NC(=O)COCC(=O)O)c(=O)n(-c2ccccc2)n1C,train,8,0,1,97061 +neg,NEG-C010910,Cc1c(NC(=O)Cn2cnc3c(=O)n(C)c(=O)n(C)c32)cccc1-c1nc2cc(Cl)ccc2o1,train,5,0,1,348396 +neg,NEG-C010911,Cc1c(NC(=O)N2CC(=O)N(C)C(C)C2)noc1-c1ccccc1F,train,5,0,1,174986 +neg,NEG-C010912,Cc1c(NC(=O)N2CC(C)OC(CO)C2)nnn1Cc1cccc(F)c1,train,8,0,1,186386 +neg,NEG-C010914,Cc1c(NC(=O)Nc2ccccc2)cccc1NC(=O)C1CC1,train,5,0,1,473727 +neg,NEG-C010915,Cc1c(NC(=O)OC[C@@H]2COCCN2)cn2ncnc(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c12,train,8,0,1,391995 +neg,NEG-C010916,Cc1c(NC(=O)c2c(C(=O)O)cnn2C)cccc1N(C)C,train,8,0,1,100546 +neg,NEG-C010918,Cc1c(NC(=O)c2cc(C(F)(F)F)[nH]n2)cccc1C(=O)N1CCOCC1,train,8,0,1,166621 +neg,NEG-C010919,Cc1c(NC(=O)c2cc(C(N)=O)nc3cc(F)ccc23)c(C(F)(F)F)nn1Cc1ccc(C#N)cc1,train,8,0,1,361535 +neg,NEG-C010920,Cc1c(NC(=O)c2cc3c(s2)CCCC3)cccc1-c1cn(C)c(=O)c(Nc2ccc([C@@H]3C(=O)N(C)CCN3C)cc2)n1,train,4,0,1,498748 +neg,NEG-C010921,Cc1c(NC(=O)c2cc3c(s2)CCCC3)cccc1-c1cn(C)c(=O)c(Nc2ccc([C@H]3C(=O)N(C)CCN3C)cc2)n1,train,4,0,1,498753 +neg,NEG-C010922,Cc1c(NC(=O)c2ccc(-n3cnnc3)cc2)cccc1C(=O)N1CCOCC1,train,5,0,1,311640 +neg,NEG-C010927,Cc1c(NC(=O)c2cccs2)cccc1NC(=O)C1CC1,train,5,0,1,126967 +neg,NEG-C010928,Cc1c(NC(=O)c2cnc3c(c2)c(C)nn3C)cccc1C(=O)N1CCOCC1,train,7,0,1,487564 +neg,NEG-C010929,Cc1c(NC(=O)c2cnn(-c3ccccc3)c2)cccc1C(=O)N1CCOCC1,train,8,0,1,334507 +neg,NEG-C010930,Cc1c(NC[C@H]2CCCN2S(C)(=O)=O)nn2c(C(F)(F)F)nnc2c1C,train,8,0,1,73208 +neg,NEG-C010931,Cc1c(NS(=O)(=O)c2cccs2)c(=O)n(-c2ccccc2)n1C,train,5,0,1,90798 +neg,NEG-C010932,Cc1c(Nc2ncccc2C(=O)O)cccc1C(F)(F)F,train,5,0,1,453331 +neg,NEG-C010934,Cc1c(O)c(C)c2c(c1O)C(=O)CC(c1ccc(O)cc1)O2,train,13,0,2,467154 +neg,NEG-C010935,Cc1c(O)c(C)c2c(c1O)C(=O)[C@H](Cc1ccc3c(c1)OCO3)CO2,train,4,0,1,247844 +neg,NEG-C010936,Cc1c(O)c(C)c2occ(Cc3ccc4c(c3)OCO4)c(=O)c2c1O,train,6,0,1,242307 +neg,NEG-C010937,Cc1c(O)c(O)cc2oc3cc(O)cc(O)c3c(=O)c12,train,4,0,1,453248 +neg,NEG-C010938,Cc1c(O)c2c(=O)n(C3CC3)c(=O)n(-c3ccc(I)cc3F)c2n(C)c1=O,train,5,0,1,201786 +neg,NEG-C010939,Cc1c(O)c2c(oc1=O)C(C)(O)C(C)OC2,train,5,0,1,504628 +neg,NEG-C010940,Cc1c(O)cc(CC(O)C(C)C(O)C(C)C)oc1=O,train,5,0,1,78529 +neg,NEG-C010941,Cc1c(O)cc2c(c1O)C(=O)CC(c1ccc(O)cc1)O2,train,8,0,1,122110 +neg,NEG-C010942,Cc1c(O)cc2c(c1O)C(=O)[C@@H](O)[C@H](c1cc(O)c(O)c(O)c1)O2,train,5,0,1,122289 +neg,NEG-C010943,Cc1c(O)cc2c(c1O)C(=O)c1ccc(O)c(O)c1C2=O,train,6,0,1,81819 +neg,NEG-C010944,Cc1c(O)cc2c(c1O)C(=O)c1ccccc1C2=O,train,6,0,1,81494 +neg,NEG-C010945,Cc1c(O)cc2oc(-c3ccc(O)c(O)c3)c(O)c(=O)c2c1O,train,5,0,1,118113 +neg,NEG-C010946,Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C,train,14,0,1,411589 +neg,NEG-C010947,Cc1c(OC(C)C(=O)NCCCn2ccnc2)ccc2c3c(c(=O)oc12)CCCC3,train,3,0,1,356859 +neg,NEG-C010948,Cc1c(OC(C)C(=O)N[C@@H](Cc2ccccc2)C(=O)O)ccc2c3c(c(=O)oc12)CCCC3,train,5,0,1,386071 +neg,NEG-C010950,Cc1c(OCC(=O)N[C@@H](CC(C)C)C(=O)NCCCC(=O)O)ccc2c3c(c(=O)oc12)CCCC3,train,8,0,1,496439 +neg,NEG-C010952,Cc1c(OCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)ccc2c3c(c(=O)oc12)CCCC3,train,5,0,1,391657 +neg,NEG-C010953,Cc1c(OCC(=O)N[C@@H](Cc2ccccc2)C(=O)NCCC(=O)O)ccc2c3c(c(=O)oc12)CCC3,train,8,0,1,392432 +neg,NEG-C010954,Cc1c(OCC(F)(F)F)ccnc1C[S+]([O-])c1nc2ccccc2[nH]1,train,5,0,1,120473 +neg,NEG-C010958,Cc1c(S(=O)(=O)NCC(C(=O)O)c2ccccc2)cnn1C,train,8,0,1,69334 +neg,NEG-C010959,Cc1c(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)oc2ccc(F)cc12,train,8,0,1,66294 +neg,NEG-C010960,Cc1c(S(=O)(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)cnn1C,train,8,0,1,69479 +neg,NEG-C010963,Cc1c([C@H]2OCC[C@@H]2NC(=O)N[C@H](C)c2cccc(O)c2)cnn1C,train,5,0,1,231560 +neg,NEG-C010964,Cc1c([C@H]2OCC[C@@H]2NC(=O)c2ccnc(N(C)C)c2)cnn1C,train,6,0,1,191060 +neg,NEG-C010965,Cc1c2cc(c(C(=O)O)c1C)OC1OC(C(O)C(O)C1O)C(O)C(O)C1OC(O2)C(O)C(O)C1O,train,8,0,1,543770 +neg,NEG-C010966,Cc1c2ccncc2c(C)c2c1[nH]c1ccccc12,train,3,0,1,159556 +neg,NEG-C010970,Cc1c[nH]c2nccc(Oc3c(F)cc(Nc4cc(Cl)nc(N)n4)cc3F)c12,train,5,0,1,198694 +neg,NEG-C010971,Cc1c[nH]c2ncnc(N3CCC(CN)(C(=O)Nc4cccc(OC(=O)N(C)C)c4)CC3)c12,train,3,0,1,359085 +neg,NEG-C010973,Cc1c[nH]cc1C(=O)N1CCC(c2ccc(S(N)(=O)=O)cc2)CC1,train,5,0,1,183623 +neg,NEG-C010976,Cc1cc(-c2c(C)sc(C)c2S(=O)(=O)Nc2ccc(F)c(Cl)c2)n[nH]1,train,8,0,1,122461 +neg,NEG-C010978,Cc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(OCCN4CCCC4)cc3)nc12,train,5,0,1,384818 +neg,NEG-C010979,Cc1cc(-c2ccc(CC(=O)Nc3ccc(-c4cccnc4)cc3)cc2)ccn1,train,5,0,1,374092 +neg,NEG-C010980,Cc1cc(-c2ccc(CNc3nnnn3C)o2)ccc1Br,train,8,0,1,60125 +neg,NEG-C010981,Cc1cc(-c2ccc(OCCC(C)C)cc2)nc2cc(C(=O)O)nn12,train,5,0,1,256410 +neg,NEG-C010982,Cc1cc(-c2ccc(S(=O)(=O)N3CCC(C(=O)NC4CCCCCC4)CC3)o2)n[nH]1,train,6,0,1,544002 +neg,NEG-C010983,Cc1cc(-c2cccnc2)nn1CCNC(=O)NCc1cccs1,train,4,0,1,177609 +neg,NEG-C010984,Cc1cc(-c2cccnc2)nn1CCNC(=O)c1ccc(S(=O)(=O)N(C)C)cc1,train,7,0,1,290716 +neg,NEG-C010985,Cc1cc(-c2cccnc2)nn1CCNC(=O)c1ccsc1,train,5,0,1,128663 +neg,NEG-C010987,Cc1cc(-c2ccncc2)nn1CCNC(=O)c1cccc(C#N)c1,train,8,0,1,243898 +neg,NEG-C010988,Cc1cc(-c2nc(C(=O)O)co2)ccn1,train,5,0,1,8375 +neg,NEG-C010989,Cc1cc(-c2nc(C(C)(C)c3cccc(C(F)(F)F)c3)no2)n[nH]1,train,5,0,1,123226 +neg,NEG-C010990,Cc1cc(-c2nc3ccccc3[nH]2)ccc1NC(=O)c1ccccc1F,train,8,0,1,303530 +neg,NEG-C010991,Cc1cc(-c2nc3ncccc3o2)ccc1NC(=O)c1cccnc1,train,5,0,1,477709 +neg,NEG-C010992,Cc1cc(-c2nc3ncccc3o2)ccc1NC(=S)NC(=O)C(C)C,train,5,0,1,211585 +neg,NEG-C010993,Cc1cc(-c2ncc(CC(=O)Nc3ccc(-c4cnccn4)cn3)cc2C)ccn1,train,10,0,1,349434 +neg,NEG-C010994,Cc1cc(-c2ncc(CNC(=O)c3ccc4c(c3)[nH]c3ccccc34)cc2F)ccn1,train,5,0,1,373419 +neg,NEG-C010995,Cc1cc(-c2nn3c(-c4cc(CC(C)C)[nH]n4)nnc3s2)no1,train,8,0,1,64688 +neg,NEG-C010997,Cc1cc(-c2nn3c(C)nnc3s2)ccc1NC(=O)C(C)C,train,5,0,1,97559 +neg,NEG-C010999,Cc1cc(-c2nnc(NC(=O)Cc3ccc(C)c(C)c3)o2)n(C)n1,train,13,0,2,177258 +neg,NEG-C011000,Cc1cc(-c2nnc(NC(=O)c3ccc(F)cc3)o2)n(C)n1,train,8,0,1,57914 +neg,NEG-C011001,Cc1cc(-c2nnc3sc(-c4cccc(F)c4)nn23)n[nH]1,train,5,0,1,54897 +neg,NEG-C011002,Cc1cc(-c2nnc3sc(COc4ccc(Br)cc4)nn23)n[nH]1,train,5,0,1,55991 +neg,NEG-C011003,Cc1cc(-n2c(=O)[nH]c(=O)n(C)c2=O)ccc1Oc1ccc(S(=O)(=O)C(F)(F)F)cc1,train,8,0,1,200057 +neg,NEG-C011004,Cc1cc(-n2c(=O)[nH]c(=O)n(C)c2=O)ccc1Oc1ccc(SC(F)(F)F)cc1,train,9,0,1,200042 +neg,NEG-C011005,Cc1cc(-n2c(C)cc(C(=O)N3CCCC3C(=O)O)c2C)no1,train,8,0,1,139042 +neg,NEG-C011006,Cc1cc(-n2cccc2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N,train,5,0,1,67275 +neg,NEG-C011007,Cc1cc(-n2ccnc2)ccc1C(=O)O,train,5,0,1,503548 +neg,NEG-C011008,Cc1cc(-n2cncn2)ccc1C(=O)O,train,5,0,1,9286 +neg,NEG-C011011,Cc1cc(/C=C(\C#N)C(=O)Nc2cccc(Br)c2)c(C)n1-c1ccc(C(=O)O)cc1,train,8,0,1,347978 +neg,NEG-C011012,Cc1cc(/C=C/C#N)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1,train,13,0,1,329564 +neg,NEG-C011013,Cc1cc(/C=N/NC(=O)c2ccncc2)c(C)n1-c1sc2c(c1C#N)CCCC2,train,5,0,1,333082 +neg,NEG-C011015,Cc1cc(=O)[nH]c(C)c1C(=O)O,train,5,0,1,438963 +neg,NEG-C011016,Cc1cc(=O)[nH]c(CNc2cc(CC(C)C)ncn2)n1,train,8,0,1,73922 +neg,NEG-C011017,Cc1cc(=O)[nH]c(N2CCCC(NC(=O)OCC3CC3)C2)n1,train,5,0,1,111096 +neg,NEG-C011019,Cc1cc(=O)[nH]c(N[C@@H]2CC(Cn3cccn3)C[C@H]2O)n1,train,8,0,1,510749 +neg,NEG-C011020,Cc1cc(=O)[nH]c2c(C)cc(S(=O)(=O)N3CCc4ccccc4C3)cc12,train,4,0,1,282519 +neg,NEG-C011021,Cc1cc(=O)[nH]c2cc(NC(=O)C(CC(C)C)n3cccc3)ccc12,train,8,0,1,289504 +neg,NEG-C011022,Cc1cc(=O)[nH]c2cc(NC(=O)CCCn3cnnn3)ccc12,train,8,0,1,457927 +neg,NEG-C011023,Cc1cc(=O)[nH]cc1C(=O)N1CCCC(c2ccc(F)cc2)CC1,train,5,0,1,255231 +neg,NEG-C011025,Cc1cc(=O)c(C(=O)N2CCCC(c3nn[nH]n3)C2)nn1-c1ccccc1C(F)(F)F,train,6,0,1,245363 +neg,NEG-C011027,Cc1cc(=O)c(OCC(=O)NCc2nnc3ccccn23)co1,train,8,0,1,88538 +neg,NEG-C011028,Cc1cc(=O)c(OCC(=O)Nc2ccc3c(C)cc(=O)[nH]c3c2)co1,train,5,0,1,472278 +neg,NEG-C011029,Cc1cc(=O)c(OCC(=O)Nc2ccc3nc(C(C)C)[nH]c3c2)co1,train,14,0,2,213926 +neg,NEG-C011031,Cc1cc(=O)c(OCC(=O)Nc2ccccc2-c2nnn(C)n2)cn1C,train,5,0,1,173393 +neg,NEG-C011033,Cc1cc(=O)c2c(O)c3c(O)cc(O)c4c5c(O)cc(O)c6c(O)c7c(=O)cc(C)c8c1c2c(c34)c(c65)c78,train,5,0,1,404871 +neg,NEG-C011034,Cc1cc(=O)c2c(O)c3c(O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc(O)cc3cc2o1,train,2,0,1,387553 +neg,NEG-C011035,Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C(C)(C)OC1OC(CO)C(O)C(O)C1O)C3,train,5,0,1,322393 +neg,NEG-C011037,Cc1cc(=O)n(-c2ccccc2)c(C)c1C(=O)O,train,8,0,1,453732 +neg,NEG-C011038,Cc1cc(=O)n(CC(=O)NCCOc2ccc(F)cc2)cn1,train,5,0,1,92915 +neg,NEG-C011039,Cc1cc(=O)n(CC(=O)NCCn2nc(-c3ccc(F)cc3)ccc2=O)cn1,train,8,0,1,245809 +neg,NEG-C011041,Cc1cc(=O)n(CC(=O)NCc2cccnc2-c2cccs2)cn1,train,5,0,1,522768 +neg,NEG-C011044,Cc1cc(=O)n2ncnc2n1CC(=O)N/N=C/c1cccs1,train,13,0,1,38941 +neg,NEG-C011045,Cc1cc(=O)nc(-c2ccc(NC(=O)CC3COCCN3)cc2)[nH]1,train,8,0,1,469241 +neg,NEG-C011046,Cc1cc(=O)nc(-n2nc(-c3ccco3)cc2NC(=O)C(C)(C)C)[nH]1,train,8,0,1,468707 +neg,NEG-C011047,Cc1cc(=O)nc(-n2nc(-c3ccco3)cc2NC(=O)c2ccc(Cl)cc2Cl)[nH]1,train,5,0,1,238826 +neg,NEG-C011048,Cc1cc(=O)nc(-n2ncc(C(=O)NC3CCCC3)c2C)[nH]1,train,8,0,1,103850 +neg,NEG-C011049,Cc1cc(=O)nc(N2CCC(C(N)=O)(N3CCCCC3)CC2)[nH]1,train,4,0,1,153755 +neg,NEG-C011051,Cc1cc(=O)nc(S)[nH]1,train,8,0,1,427653 +neg,NEG-C011053,Cc1cc(=O)nc(SCC(=O)Nc2ccc3c(c2)OCO3)[nH]1,train,8,0,1,59611 +neg,NEG-C011056,Cc1cc(=O)nc(SCCOc2ccc(C(C)(C)C)cc2)[nH]1,train,8,0,1,186548 +neg,NEG-C011058,Cc1cc(=O)oc(C)c1C(=O)O,train,8,0,1,438584 +neg,NEG-C011060,Cc1cc(=O)oc2c(C)c3oc(C(=O)c4ccccc4)c(C)c3cc12,train,5,0,1,303829 +neg,NEG-C011061,Cc1cc(=O)oc2c(CN(CC(=O)O)CC(=O)O)c(O)ccc12,train,5,0,1,91785 +neg,NEG-C011062,Cc1cc(=O)oc2c(CN[C@@H](CC(C)C)C(=O)O)c(O)ccc12,train,5,0,1,525863 +neg,NEG-C011063,Cc1cc(=O)oc2c(O)c(O)ccc12,train,5,0,1,8702 +neg,NEG-C011064,Cc1cc(=O)oc2c([N+](=O)[O-])c(O)ccc12,train,4,0,1,7531 +neg,NEG-C011065,Cc1cc(=O)oc2c3c(cc(OCC(=O)N[C@H](Cc4ccccc4)C(=O)O)c12)OC(C)(C)CC3,train,4,0,1,386082 +neg,NEG-C011066,Cc1cc(=O)oc2cc(NC(=O)C(C)Oc3ccccc3)ccc12,train,8,0,1,244376 +neg,NEG-C011067,Cc1cc(=O)oc2cc(NC(=O)[C@@H]3CCCN3C(=O)CN)ccc12,train,8,0,1,176311 +neg,NEG-C011068,Cc1cc(=O)oc2cc(NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OCc3ccccc3)ccc12,train,5,0,1,399111 +neg,NEG-C011069,Cc1cc(=O)oc2cc(NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)CNC(=O)OCc3ccccc3)ccc12,train,5,0,1,399690 +neg,NEG-C011072,Cc1cc(=O)oc2cc(O)cc(O)c12,train,5,0,1,8674 +neg,NEG-C011073,Cc1cc(=O)oc2cc(O)ccc12,train,19,0,1,8602 +neg,NEG-C011074,Cc1cc(=O)oc2cc(OC(C)C(=O)NC(Cc3c[nH]c4ccc(O)cc34)C(=O)O)ccc12,train,8,0,1,493578 +neg,NEG-C011077,Cc1cc(=O)oc2cc(OP(=O)(O)O)ccc12,train,4,0,1,10014 +neg,NEG-C011078,Cc1cc(=O)oc2cc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)ccc12,train,5,0,1,129254 +neg,NEG-C011079,Cc1cc(=O)oc2ccc(O)cc12,train,5,0,1,8597 +neg,NEG-C011081,Cc1cc(Br)cc(C)c1NC(=O)Cn1nc(-c2ccccc2)oc1=S,train,5,0,1,202810 +neg,NEG-C011082,Cc1cc(Br)ccc1CC(=O)NS(=O)(=O)c1cccc(-c2nnco2)c1,train,8,0,1,465706 +neg,NEG-C011084,Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)c1cc(Cc2ccccc2)[nH]n1,train,8,0,1,309967 +neg,NEG-C011085,Cc1cc(Br)ccc1NC(=O)Nc1c[nH]c2ccccc12,train,5,0,1,119709 +neg,NEG-C011086,Cc1cc(Br)ccc1NS(=O)(=O)c1cc2c3c(c1)CCC(=O)N3CCC2,train,5,0,1,533268 +neg,NEG-C011087,Cc1cc(Br)ccc1NS(=O)(=O)c1ccccc1,train,5,0,1,506924 +neg,NEG-C011088,Cc1cc(Br)ccc1OCC(=O)NNC(=O)c1ccc(NC(=O)C2CC2)cc1,train,8,0,1,281125 +neg,NEG-C011090,Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc(N)c1Br,train,10,0,1,274289 +neg,NEG-C011091,Cc1cc(C#N)ccc1C(=O)N1CCC(Cc2nc3ccccc3[nH]2)CC1,train,8,0,1,334434 +neg,NEG-C011095,Cc1cc(C(=O)N/N=C/c2cc(Br)ccc2OC(=O)c2ccco2)n[nH]1,train,5,0,1,157153 +neg,NEG-C011098,Cc1cc(C(=O)N2CC(S(=O)(=O)c3ccc(F)cc3)C2)no1,train,5,0,1,59418 +neg,NEG-C011104,Cc1cc(C(=O)N2CCC(c3nc(-c4ccccc4)n[nH]3)CC2)c(C)[nH]1,train,5,0,1,290130 +neg,NEG-C011107,Cc1cc(C(=O)N2CCCC(C(=O)O)C2)ccc1F,train,8,0,1,66194 +neg,NEG-C011108,Cc1cc(C(=O)N2CCCCC2C(=O)O)n(C)n1,train,8,0,1,30387 +neg,NEG-C011109,Cc1cc(C(=O)N2CCCC[C@@H]2C(=O)O)n(C)n1,train,8,0,1,30403 +neg,NEG-C011112,Cc1cc(C(=O)N2CCCc3cnc(N4CCOCC4)nc32)no1,train,2,0,1,140260 +neg,NEG-C011113,Cc1cc(C(=O)N2CCN(c3nc(C)c(F)c(=O)[nH]3)CC2)ncc1F,train,8,0,1,130171 +neg,NEG-C011114,Cc1cc(C(=O)N2CCO[C@@H](c3ccc(Cl)cc3)C2)n[nH]1,train,5,0,1,92007 +neg,NEG-C011115,Cc1cc(C(=O)N2CCOc3ccccc3C2C(=O)O)ncn1,train,5,0,1,124352 +neg,NEG-C011116,Cc1cc(C(=O)N2CC[C@](O)(c3ccccc3)[C@H](N3CCCC3)C2)n[nH]1,train,4,0,1,296822 +neg,NEG-C011120,Cc1cc(C(=O)N2Cc3cnn(C)c3Nc3ccccc32)ccc1CNC(=O)N1CCC[C@H]1C(=S)N(C)C,train,5,0,1,399643 +neg,NEG-C011121,Cc1cc(C(=O)N2N=C(C(F)F)CC2(O)C(F)F)nn1C,train,5,0,1,12779 +neg,NEG-C011122,Cc1cc(C(=O)NC(C)(C)C)cc(C#Cc2ccc3c4c(oc3c2)C(C)(C)c2cc(NS(C)(=O)=O)ccc2C4=O)n1,train,7,0,1,410358 +neg,NEG-C011125,Cc1cc(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)n[nH]1,train,8,0,1,128163 +neg,NEG-C011126,Cc1cc(C(=O)NC2(C(=O)O)CCSC2)c(C)o1,train,8,0,1,28549 +neg,NEG-C011127,Cc1cc(C(=O)NC2C3CCOC3C23CCC3)nc2[nH]c(=O)[nH]c(=O)c12,train,6,0,1,219293 +neg,NEG-C011130,Cc1cc(C(=O)NC2CCC(C(=O)O)CC2)n[nH]1,train,7,0,1,30282 +neg,NEG-C011131,Cc1cc(C(=O)NC2CCCOCC2)cc(S(N)(=O)=O)c1C,train,5,0,1,110593 +neg,NEG-C011132,Cc1cc(C(=O)NC2CN(c3cc(C(F)(F)F)ccn3)C2)c(C)o1,train,8,0,1,126139 +neg,NEG-C011134,Cc1cc(C(=O)NCC(=O)O)nc2ccccc12,train,5,0,1,507108 +neg,NEG-C011136,Cc1cc(C(=O)NCC(C)C)ccc1NC(=O)c1ccc2[nH]ncc2n1,train,7,0,1,257102 +neg,NEG-C011137,Cc1cc(C(=O)NCC(Cc2ccccc2)C(=O)O)ncn1,train,8,0,1,130907 +neg,NEG-C011139,Cc1cc(C(=O)NCC(O)CN2CCCC2=O)oc1Br,train,5,0,1,46346 +neg,NEG-C011140,Cc1cc(C(=O)NCC(O)c2ccc(-c3cccs3)s2)c(C)o1,train,5,0,1,169588 +neg,NEG-C011141,Cc1cc(C(=O)NCC(O)c2ccc(-c3ccsc3)cc2)c(C)o1,train,5,0,1,250742 +neg,NEG-C011142,Cc1cc(C(=O)NCC(O)c2ccnn2C)ccc1N1CCOCC1,train,5,0,1,231532 +neg,NEG-C011144,Cc1cc(C(=O)NCC2(O)CCCc3sccc32)c(C)o1,train,5,0,1,140708 +neg,NEG-C011145,Cc1cc(C(=O)NCC2(O)CSCCSC2)c(C)o1,train,5,0,1,452733 +neg,NEG-C011146,Cc1cc(C(=O)NCC2CCN(CC(F)(F)F)C2)n[nH]1,train,5,0,1,30170 +neg,NEG-C011147,Cc1cc(C(=O)NCCC(CCO)c2cccs2)c(C)o1,train,2,0,1,147250 +neg,NEG-C011148,Cc1cc(C(=O)NCCCCC(N)=O)ccc1O,train,5,0,1,48799 +neg,NEG-C011149,Cc1cc(C(=O)NCCOc2ccccc2-c2ccccc2)n[nH]1,train,5,0,1,249013 +neg,NEG-C011150,Cc1cc(C(=O)NCCc2c[nH]c3ccccc23)c2c(=O)n(C)c(=O)n(C)c2n1,train,8,0,1,311676 +neg,NEG-C011151,Cc1cc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)no1,train,8,0,1,43690 +neg,NEG-C011152,Cc1cc(C(=O)NCCc2nnc(-c3ccccc3)n2C)n(C)n1,train,5,0,1,525080 +neg,NEG-C011153,Cc1cc(C(=O)NCc2cc(-c3ccncc3)nn2C)c(C)o1,train,8,0,1,172150 +neg,NEG-C011154,Cc1cc(C(=O)NCc2ccc(-n3ccnc3)nc2)sc1C,train,8,0,1,128549 +neg,NEG-C011155,Cc1cc(C(=O)NCc2ccc(Cl)cc2)n(-c2ccccc2)n1,train,7,0,1,203060 +neg,NEG-C011156,Cc1cc(C(=O)NCc2cccc(N3CCOCC3)n2)cnn1,train,5,0,1,139900 +neg,NEG-C011157,Cc1cc(C(=O)NCc2cccnc2-c2ccsc2)n(C)n1,train,8,0,1,128701 +neg,NEG-C011158,Cc1cc(C(=O)NCc2nc3ccccc3[nH]2)nc(C2CC2)n1,train,8,0,1,523229 +neg,NEG-C011162,Cc1cc(C(=O)NOCCO)c(Nc2ccc(I)cc2F)n(C)c1=O,train,8,0,1,462267 +neg,NEG-C011163,Cc1cc(C(=O)N[C@@H](C)C(=O)O)c(Cl)cc1F,train,6,0,1,11196 +neg,NEG-C011164,Cc1cc(C(=O)N[C@H](C)c2ccc(C(F)(F)F)nc2)n[nH]1,train,8,0,1,39893 +neg,NEG-C011165,Cc1cc(C(=O)N[C@H]2CCO[C@@H]2c2ccnn2CC2CC2)c(Cl)cc1F,train,5,0,1,254781 +neg,NEG-C011166,Cc1cc(C(=O)Nc2cc(C3CCOCC3)[nH]n2)cc(C)c1F,train,8,0,1,179252 +neg,NEG-C011168,Cc1cc(C(=O)Nc2ccc(C(=O)N3CCC(C(=O)O)CC3)cc2)nn1C,train,3,0,1,260366 +neg,NEG-C011169,Cc1cc(C(=O)Nc2ccc(C(N)=O)c(N3CCCCC3)c2)n(C)n1,train,8,0,1,229154 +neg,NEG-C011170,Cc1cc(C(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)on1,train,5,0,1,198825 +neg,NEG-C011171,Cc1cc(C(=O)Nc2ccc(N3CCCS3(=O)=O)cc2)c(C)o1,train,5,0,1,135165 +neg,NEG-C011173,Cc1cc(C(=O)Nc2ccc(OCC(=O)O)c(Cl)c2)c(C)[nH]1,train,5,0,1,456827 +neg,NEG-C011177,Cc1cc(C(=O)Nc2cccc(-c3nc4ccccc4o3)c2)n(C)n1,train,8,0,1,242007 +neg,NEG-C011179,Cc1cc(C(=O)Nc2cccc(OCC(=O)O)c2)n(C)n1,train,5,0,1,64213 +neg,NEG-C011180,Cc1cc(C(=O)Nc2cnn(CC(=O)O)c2)sc1C,train,8,0,1,25553 +neg,NEG-C011182,Cc1cc(C(=O)Nc2nc3c(C)cccc3s2)nc(C2CC2)n1,train,3,0,1,165417 +neg,NEG-C011183,Cc1cc(C(=O)Nc2nc3c(s2)CN(C)CC3)on1,train,3,0,1,26964 +neg,NEG-C011184,Cc1cc(C(=O)Nc2nc3cccc(Cl)c3n2[C@@H]2CCCCN(C(=O)/C=C/CN(C)C)C2)ccn1,train,5,0,1,387790 +neg,NEG-C011187,Cc1cc(C(=O)O)[nH]c(=O)c1,train,8,0,1,433367 +neg,NEG-C011189,Cc1cc(C(=O)O)c(C)nn1,train,4,0,1,433740 +neg,NEG-C011190,Cc1cc(C(=O)O)c(F)c(S(=O)(=O)NCC2CCOCC2C)c1,train,5,0,1,105630 +neg,NEG-C011191,Cc1cc(C(=O)O)c2[nH]ncc2c1,train,8,0,1,445199 +neg,NEG-C011192,Cc1cc(C(=O)O)c2c(C(C)C)noc2n1,train,8,0,1,13234 +neg,NEG-C011193,Cc1cc(C(=O)O)c2c(C)nn(C(C)(C)C)c2n1,train,8,0,1,46831 +neg,NEG-C011196,Cc1cc(C(=O)O)c2ccccc2n1,train,5,0,1,448720 +neg,NEG-C011197,Cc1cc(C(=O)O)c2cnn(C(C)C)c2n1,train,8,0,1,14331 +neg,NEG-C011198,Cc1cc(C(=O)O)c2cnn(C)c2n1,train,8,0,1,446233 +neg,NEG-C011199,Cc1cc(C(=O)O)c2cnn(C3CCCC3)c2n1,train,8,0,1,43378 +neg,NEG-C011200,Cc1cc(C(=O)O)cc(=O)[nH]1,train,5,0,1,433389 +neg,NEG-C011201,Cc1cc(C(=O)O)cc(S(=O)(=O)N(C)C)c1C,train,8,0,1,16973 +neg,NEG-C011202,Cc1cc(C(=O)O)cc(S(=O)(=O)N(C)CC2CCCOC2)c1C,train,8,0,1,152147 +neg,NEG-C011204,Cc1cc(C(=O)O)ccc1-n1cncn1,train,5,0,1,9276 +neg,NEG-C011205,Cc1cc(C(=O)O)ccc1NS(=O)(=O)c1ccc2ncccc2c1,train,8,0,1,465882 +neg,NEG-C011207,Cc1cc(C(=O)O)ccc1S(=O)(=O)N1CCS(=O)(=O)CC1,train,5,0,1,28691 +neg,NEG-C011208,Cc1cc(C(=O)O)ccc1S(=O)(=O)NC(C)c1c(C)noc1C,train,8,0,1,99764 +neg,NEG-C011209,Cc1cc(C(=O)O)ccc1S(=O)(=O)NCCN1CCCOCC1,train,8,0,1,514733 +neg,NEG-C011210,Cc1cc(C(=O)O)n(C(F)F)n1,train,5,0,1,429761 +neg,NEG-C011211,Cc1cc(C(=O)O)n2nc(C(F)(F)F)cc2n1,train,5,0,1,444067 +neg,NEG-C011212,Cc1cc(C(=O)O)n[nH]1,train,4,0,1,557191 +neg,NEG-C011213,Cc1cc(C(=O)O)nc(C(F)(F)F)n1,train,8,0,1,432425 +neg,NEG-C011214,Cc1cc(C(=O)O)nc(N2CCCC(C(=O)c3ccccn3)C2)n1,train,4,0,1,172524 +neg,NEG-C011215,Cc1cc(C(=O)O)nn1C(F)F,train,5,0,1,429774 +neg,NEG-C011217,Cc1cc(C(=O)Oc2c(C)cc(C(=O)O)c(O)c2C)c(O)c(C)c1O,train,8,0,1,212149 +neg,NEG-C011218,Cc1cc(C(C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)c1cc(Cl)ccc1O,train,7,0,1,327996 +neg,NEG-C011220,Cc1cc(C(C)(C)C)cc(C)c1CSc1ncnc2nc[nH]c12,train,8,0,1,475716 +neg,NEG-C011221,Cc1cc(C(C)(C)C)cc(C)c1S(=O)(=O)N1CC(=O)Nc2ccccc21,train,5,0,1,292525 +neg,NEG-C011223,Cc1cc(C(F)(F)F)c2cc(C(=O)O)oc2n1,train,8,0,1,6518 +neg,NEG-C011224,Cc1cc(C(F)(F)F)ccc1S(=O)(=O)NC1CCCOCC1,train,7,0,1,510527 +neg,NEG-C011226,Cc1cc(C(F)(F)F)n2nc(C(=O)O)c(Cl)c2n1,train,8,0,1,443756 +neg,NEG-C011227,Cc1cc(C(F)(F)F)nc(C(=O)NCC2(C(=O)O)CC2)n1,train,8,0,1,23585 +neg,NEG-C011228,Cc1cc(C(F)(F)F)nc(N2CCC(c3ncc[nH]3)CC2)n1,train,10,0,1,65828 +neg,NEG-C011229,Cc1cc(C(F)(F)F)nc(SCc2nc3ccccc3[nH]2)n1,train,8,0,1,56436 +neg,NEG-C011230,Cc1cc(C(F)(F)F)nn1CC(=O)NCc1cccs1,train,8,0,1,23606 +neg,NEG-C011231,Cc1cc(C(F)(F)F)nn1CC(=O)Nc1ccc2c(c1)OCO2,train,8,0,1,57651 +neg,NEG-C011232,Cc1cc(C(F)(F)F)nn1CC(=O)Nc1sc2c(c1C#N)CCC(C(C)(C)C)C2,train,6,0,1,288932 +neg,NEG-C011233,Cc1cc(C(F)(F)F)nn1CC(=O)O,train,8,0,1,433169 +neg,NEG-C011234,Cc1cc(C(F)(F)F)nn1CC(C)C(=O)O,train,5,0,1,439968 +neg,NEG-C011235,Cc1cc(C(F)(F)F)nn1CCC(=O)Nc1nccs1,train,16,0,1,11479 +neg,NEG-C011238,Cc1cc(C(F)F)n(CC(=O)O)n1,train,5,0,1,433648 +neg,NEG-C011239,Cc1cc(C(F)F)n2ncc(C(=O)O)c2n1,train,3,0,1,444525 +neg,NEG-C011240,Cc1cc(C(F)F)nc2sc(C(=O)Nc3ccc4c(c3)OCO4)c(N)c12,train,5,0,1,157667 +neg,NEG-C011241,Cc1cc(C(F)F)nn1C(C)C(=O)O,train,8,0,1,501450 +neg,NEG-C011242,Cc1cc(C(F)F)nn1CC(=O)Nc1cccc2ccccc12,train,8,0,1,161573 +neg,NEG-C011244,Cc1cc(C(F)F)nn1CC(=O)O,train,8,0,1,433658 +neg,NEG-C011245,Cc1cc(C(N)=O)c(NC(=S)NC(=O)c2ccccc2)s1,train,8,0,1,59544 +neg,NEG-C011246,Cc1cc(C)c(-c2c(O)[nH]c3c(c2=O)C(=O)CC(C)(C)C3)c(C)c1,train,4,0,1,291110 +neg,NEG-C011247,Cc1cc(C)c(-c2c(O)c3cccc4c3n(c2=O)CCC4)c(C)c1,train,4,0,1,541974 +neg,NEG-C011248,Cc1cc(C)c(-c2c(O)c3cnn(-c4ccccc4)c3[nH]c2=O)c(C)c1,train,6,0,1,307030 +neg,NEG-C011249,Cc1cc(C)c(-c2cc(NC(=O)C3CCOC3)n[nH]2)cc1C,train,8,0,1,182863 +neg,NEG-C011251,Cc1cc(C)c(-c2n[nH]c(C)c2C)cc1C(=O)N1CC(c2ccc(C#N)cc2)C1,train,4,0,1,365639 +neg,NEG-C011252,Cc1cc(C)c(-c2nnc(NC(=O)C(C)(C)C)s2)c(C)c1,train,9,0,1,146098 +neg,NEG-C011253,Cc1cc(C)c(-n2nnnc2SCC(=O)Nc2nccs2)c(C)c1,train,5,0,1,94637 +neg,NEG-C011254,Cc1cc(C)c(/C=N/NC(=O)c2ccc(Br)o2)c(C)c1,train,3,0,1,512853 +neg,NEG-C011260,Cc1cc(C)c(C(=O)N2CCC(C)(C(=O)O)C2)o1,train,5,0,1,47795 +neg,NEG-C011261,Cc1cc(C)c(C(=O)N2CCC(CC(=O)NC(c3cccs3)C(C)C)CC2)[nH]1,train,5,0,1,345692 +neg,NEG-C011262,Cc1cc(C)c(C(=O)N2CCC(CC(=O)NCc3ccc4c(c3)OCO4)CC2)[nH]1,train,8,0,1,342211 +neg,NEG-C011264,Cc1cc(C)c(C(=O)N2CCCCC2C(=O)O)o1,train,8,0,1,47787 +neg,NEG-C011265,Cc1cc(C)c(C(=O)N2CCCC[C@@H]2C(=O)O)o1,train,5,0,1,47800 +neg,NEG-C011266,Cc1cc(C)c(C(=O)NCCc2c[nH]c3ccc(F)cc23)c(=O)[nH]1,train,8,0,1,209530 +neg,NEG-C011267,Cc1cc(C)c(C(=O)NCCc2nc3ccccc3n2C)c(=O)[nH]1,train,5,0,1,218656 +neg,NEG-C011268,Cc1cc(C)c(C(=O)NCCn2c(=O)c(=O)[nH]c3ccccc32)c(=O)[nH]1,train,5,0,1,211730 +neg,NEG-C011269,Cc1cc(C)c(C(=O)NC[C@H]2CC[C@@H](c3n[nH]c(C)n3)O2)[nH]1,train,8,0,1,109029 +neg,NEG-C011270,Cc1cc(C)c(C(=O)Nc2ccc3c(c2)NC(=O)CO3)c(=O)[nH]1,train,8,0,1,124389 +neg,NEG-C011271,Cc1cc(C)c(C(=O)P(=O)(O)c2ccccc2)c(C)c1,train,8,0,1,133031 +neg,NEG-C011275,Cc1cc(C)c(C)c(S(=O)(=O)NC2CN(c3cnccn3)C2)c1C,train,8,0,1,188228 +neg,NEG-C011276,Cc1cc(C)c(C)c(S(=O)(=O)NCCCn2ccnc2)c1C,train,8,0,1,150478 +neg,NEG-C011277,Cc1cc(C)c(C)c(S(=O)(=O)NCCN(CCO)S(=O)(=O)c2c(C)c(C)cc(C)c2C)c1C,train,8,0,1,372451 +neg,NEG-C011278,Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccc(C(=O)NCc3ccccn3)cc2)c1C,train,6,0,1,354925 +neg,NEG-C011279,Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccc(Cl)cn2)c1C,train,8,0,1,95099 +neg,NEG-C011281,Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccn3nccc3c2)c1C,train,8,0,1,524055 +neg,NEG-C011282,Cc1cc(C)c(C)c(S(=O)(=O)Nc2cnc3ccccc3c2)c1C,train,8,0,1,533998 +neg,NEG-C011283,Cc1cc(C)c(C)c(S(=O)(=O)Nc2cnn(C3CCOC3)c2)c1C,train,5,0,1,190380 +neg,NEG-C011284,Cc1cc(C)c(CNC(=O)c2n[nH]c3c2C[C@H](C)O[C@@H]3C)c(=O)[nH]1,train,8,0,1,188349 +neg,NEG-C011285,Cc1cc(C)c(CNc2nc(C(C)(C)C)ns2)c(=O)[nH]1,train,5,0,1,76025 +neg,NEG-C011287,Cc1cc(C)c(N2CC(C(=O)O)CC2=O)c(C)c1,train,8,0,1,70012 +neg,NEG-C011288,Cc1cc(C)c(NC(=O)C2CCN(S(=O)(=O)c3c(C)nn(-c4ccccc4)c3C)CC2)c(C)c1,train,8,0,1,388199 +neg,NEG-C011289,Cc1cc(C)c(NC(=O)CC2SC(Nc3ccc(C)c(C)c3)=NC2=O)c(C)c1,train,5,0,1,339380 +neg,NEG-C011290,Cc1cc(C)c(NC(=O)CN(CC(=O)O)CC(=O)O)c(C)c1Br,train,16,0,1,101804 +neg,NEG-C011291,Cc1cc(C)c(NC(=O)CN2C(=O)CSC(C)C2=O)c(C)c1,train,8,0,1,142596 +neg,NEG-C011292,Cc1cc(C)c(NC(=O)CSCc2nc3ccccc3[nH]2)c(C)c1,train,8,0,1,256677 +neg,NEG-C011293,Cc1cc(C)c(NC(=O)CSc2nc(=O)n(Cc3ccncc3)c3c2CCCC3)c(C)c1,train,5,0,1,378881 +neg,NEG-C011296,Cc1cc(C)c(NC(=O)[C@H]2C[C@@H]2c2ccccc2C)c(C)n1,train,5,0,1,258713 +neg,NEG-C011298,Cc1cc(C)c(NC(=O)c2ccc(-n3cccn3)nc2)c(C)c1,train,10,0,2,211353 +neg,NEG-C011299,Cc1cc(C)c(Nc2ccnc(Nc3ccc(C#N)cc3)n2)c(C)c1,train,8,0,1,280517 +neg,NEG-C011301,Cc1cc(C)c(S(=O)(=O)N(C)C2CCOC2)c(C)c1CC(=O)O,train,5,0,1,152142 +neg,NEG-C011302,Cc1cc(C)c(S(=O)(=O)N2CCCC(C(=O)Nc3ccccc3F)C2)c(C)c1,train,8,0,1,319627 +neg,NEG-C011304,Cc1cc(C)c(S(=O)(=O)NCC(C)(O)Cc2ccco2)cc1C,train,8,0,1,526326 +neg,NEG-C011305,Cc1cc(C)c(S(=O)(=O)NCC(C)n2nc(C)nc2C)c(C)c1,train,3,0,1,521165 +neg,NEG-C011306,Cc1cc(C)c(S(=O)(=O)NCC(O)Cc2ccccc2)cc1C,train,8,0,1,229756 +neg,NEG-C011307,Cc1cc(C)c(S(=O)(=O)NCC2(O)CCCc3sccc32)cc1C,train,5,0,1,229810 +neg,NEG-C011309,Cc1cc(C)c(S(=O)(=O)Nc2c(C(F)F)n[nH]c2C)c(C)c1,train,8,0,1,68120 +neg,NEG-C011311,Cc1cc(C)c(S(=O)(=O)Nc2ccc(Cl)c(N3CCCS3(=O)=O)c2)c(C)c1,train,8,0,1,474546 +neg,NEG-C011313,Cc1cc(C)c(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c(C)c1,train,8,0,1,126322 +neg,NEG-C011314,Cc1cc(C)c(S(=O)(=O)Nc2cccc3ccccc23)c(C)c1,train,4,0,1,250555 +neg,NEG-C011316,Cc1cc(C)c(S(=O)(=O)Nc2ncn[nH]2)c(C)c1,train,8,0,1,15978 +neg,NEG-C011317,Cc1cc(C)c(S(=O)(=O)c2nnn3c2nc(NCC2CCCO2)c2ccccc23)c(C)c1,train,8,0,1,355243 +neg,NEG-C011318,Cc1cc(C)c2[nH]c(=O)c(-c3[nH]cnc3-c3ccccc3)cc2c1,train,4,0,1,276600 +neg,NEG-C011319,Cc1cc(C)c2[nH]c3c(c(=O)c2c1)CN(CC(=O)Nc1ccc2c(c1)OCCO2)CC3,train,8,0,1,493877 +neg,NEG-C011322,Cc1cc(C)c2c(=O)cc(C(=O)NCC(c3cccs3)N3CCCCCC3)oc2c1,train,5,0,1,549278 +neg,NEG-C011324,Cc1cc(C)c2c(N)c(C(=O)Nc3cccc(O)c3)sc2n1,train,5,0,1,124065 +neg,NEG-C011325,Cc1cc(C)c2c(N)c(C(=O)Nc3nccs3)sc2n1,train,5,0,1,38889 +neg,NEG-C011326,Cc1cc(C)c2c(OCC(=O)O)nn(C)c2n1,train,5,0,1,14461 +neg,NEG-C011327,Cc1cc(C)c2c(c1)N(CC(=O)N1c3ccc(S(N)(=O)=O)cc3CC1C)CCC2,train,5,0,1,342088 +neg,NEG-C011328,Cc1cc(C)c2c(n1)sc1c(=O)n(-c3ccccc3)c(=O)[nH]c12,train,5,0,1,158009 +neg,NEG-C011329,Cc1cc(C)c2c3c(oc2n1)C(=O)N(c1cccc(Cl)c1)CC(=O)N3,train,8,0,1,199836 +neg,NEG-C011330,Cc1cc(C)c2cc(C(=O)N3CCC(n4ncc(C(=O)O)c4C)CC3)[nH]c2c1,train,8,0,1,318367 +neg,NEG-C011332,Cc1cc(C)c2oc(-c3cccc(NC(=S)NC(=O)c4cccnc4)c3)nc2c1,train,5,0,1,329484 +neg,NEG-C011333,Cc1cc(C)c2sc(NC(=O)C3CCCCN3S(C)(=O)=O)nc2c1,train,8,0,1,463603 +neg,NEG-C011334,Cc1cc(C)c2sc(NC(=O)COc3ccccc3)nc2n1,train,4,0,1,124070 +neg,NEG-C011336,Cc1cc(C)cc(-c2cc(NC(=O)c3ccc(NC(N)=O)cc3)n[nH]2)c1,train,4,0,1,250159 +neg,NEG-C011337,Cc1cc(C)cc(-c2nnc(NC(=O)CCC3CCNC3)s2)c1,train,8,0,1,470024 +neg,NEG-C011339,Cc1cc(C)cc(C(=O)N2CCCC(C(=O)NCc3cccc(C4(C)NC(=O)NC4=O)c3)C2)c1,train,8,0,1,387257 +neg,NEG-C011340,Cc1cc(C)cc(C(=O)N2CCCC(C(=O)O)C2)c1,train,6,0,1,104602 +neg,NEG-C011341,Cc1cc(C)cc(C(=O)N2CCCCC2C(=O)O)c1,train,8,0,1,104610 +neg,NEG-C011342,Cc1cc(C)cc(C(=O)NCC(=O)N2CCCC2c2nc(-c3ccccc3)n[nH]2)c1,train,8,0,1,355089 +neg,NEG-C011344,Cc1cc(C)cc(C(=O)NCC(=O)O)c1,train,8,0,1,14873 +neg,NEG-C011345,Cc1cc(C)cc(C(=O)NOCCCCCC(=O)NO)c1,train,8,0,1,110531 +neg,NEG-C011346,Cc1cc(C)cc(C(=O)Nc2ccc(-c3nc4ncccc4o3)cc2)c1,train,6,0,1,485711 +neg,NEG-C011347,Cc1cc(C)cc(C(=O)Nc2cccc(N3CCCCC3=O)c2)c1,train,4,0,1,286914 +neg,NEG-C011348,Cc1cc(C)cc(C(=O)Nc2ccccc2-c2ncn[nH]2)c1,train,8,0,1,165026 +neg,NEG-C011349,Cc1cc(C)cc(C(C)NS(=O)(=O)c2cn(C)cn2)c1,train,5,0,1,73457 +neg,NEG-C011350,Cc1cc(C)cc(C(O)CNC(=O)C2(c3ccc(F)cc3)CCOCC2)c1,train,5,0,1,340722 +neg,NEG-C011351,Cc1cc(C)cc(C2(C(=O)Nc3nnc(C(F)(F)F)s3)CC2)c1,train,8,0,1,87538 +neg,NEG-C011352,Cc1cc(C)cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)c1,train,5,0,1,152032 +neg,NEG-C011353,Cc1cc(C)cc(N2CC(C(=O)Nc3nccs3)CC2=O)c1,train,8,0,1,517411 +neg,NEG-C011354,Cc1cc(C)cc(NC(=O)C2CCN(S(C)(=O)=O)CC2)c1,train,8,0,1,110381 +neg,NEG-C011355,Cc1cc(C)cc(NC(=O)CCC(=O)Nc2cc(C)cc(C)c2)c1,train,5,0,1,292325 +neg,NEG-C011356,Cc1cc(C)cc(NC(=O)CCn2c(=O)oc3ccccc32)c1,train,8,0,1,210217 +neg,NEG-C011358,Cc1cc(C)cc(NC(=O)CN2CCC(c3cc(=O)[nH]c(=O)[nH]3)C2)c1,train,8,0,1,225654 +neg,NEG-C011360,Cc1cc(C)cc(NC(=O)CSc2ccc(-c3ccco3)nn2)c1,train,5,0,1,207193 +neg,NEG-C011361,Cc1cc(C)cc(NC(=O)Cc2ccc(OC(C)(C)C(=O)O)cc2)c1,train,15,0,1,291258 +neg,NEG-C011362,Cc1cc(C)cc(NC(=O)Cc2nc(-c3ccccn3)n[nH]2)c1,train,8,0,1,523195 +neg,NEG-C011363,Cc1cc(C)cc(NC(=O)Cn2c(C(F)(F)F)nc3ccccc32)c1,train,8,0,1,203557 +neg,NEG-C011365,Cc1cc(C)cc(NC(=O)Cn2cnc3ccccc3c2=O)c1,train,5,0,1,206913 +neg,NEG-C011366,Cc1cc(C)cc(NC(=O)N(C)C2CN(c3ccc(C)nn3)C2)c1,train,5,0,1,229018 +neg,NEG-C011369,Cc1cc(C)cc(NC(=O)c2ccc(-n3cnnn3)cc2Cl)c1,train,8,0,1,120145 +neg,NEG-C011371,Cc1cc(C)cc(NC(=O)c2cn(C)nc2S(=O)(=O)N2CCSCC2)c1,train,5,0,1,188768 +neg,NEG-C011373,Cc1cc(C)cc(NC(N)=Nc2ccccc2C(F)(F)F)c1,train,8,0,1,126098 +neg,NEG-C011374,Cc1cc(C)cc(NS(=O)(=O)c2c[nH]c3ncccc23)c1,train,8,0,1,90535 +neg,NEG-C011375,Cc1cc(C)cc(NS(=O)(=O)c2cc(-c3nc(C)cs3)sc2C)c1,train,8,0,1,171435 +neg,NEG-C011376,Cc1cc(C)cc(NS(=O)(=O)c2ccc(-c3c(C)noc3C)cc2)c1,train,8,0,1,252881 +neg,NEG-C011377,Cc1cc(C)cc(NS(=O)(=O)c2ccc3c(c2)Cc2ccccc2-3)c1,train,5,0,1,486117 +neg,NEG-C011378,Cc1cc(C)cc(NS(=O)(=O)c2cnc(Cl)c(Cl)c2)c1,train,8,0,1,506969 +neg,NEG-C011379,Cc1cc(C)cc(Nc2c(-c3ccc(N4CCOCC4)cc3)nc3cnccn23)c1,train,4,0,1,366574 +neg,NEG-C011380,Cc1cc(C)cc(Nc2nc(NCCO)c3cnn(C)c3n2)c1,train,13,0,1,463298 +neg,NEG-C011382,Cc1cc(C)cc(OCC(=O)N/N=C/c2cnc3ccccc3n2)c1,train,10,0,2,247010 +neg,NEG-C011383,Cc1cc(C)cc(OCC(=O)Nc2nonc2NC(=O)COc2cc(C)cc(C)c2)c1,train,8,0,1,338358 +neg,NEG-C011385,Cc1cc(C)cc(OCCNS(=O)(=O)c2cccs2)c1,train,1,0,1,70229 +neg,NEG-C011386,Cc1cc(C)n(-c2cc(N3CC(C(=O)NCCc4ccc(F)cc4)C3)ncn2)n1,train,5,0,1,315388 +neg,NEG-C011387,Cc1cc(C)n(-c2cc(NCCNC(=O)c3ccco3)nc(C)n2)n1,train,5,0,1,181671 +neg,NEG-C011389,Cc1cc(C)n(-c2ccc(=O)n(CCNC(=O)c3cccc(C(F)(F)F)c3)n2)n1,train,8,0,1,245306 +neg,NEG-C011390,Cc1cc(C)n(-c2ccc(C(=O)NCc3cc(F)cc(F)c3)cn2)n1,train,8,0,1,203472 +neg,NEG-C011393,Cc1cc(C)n(-c2ccc(C(=O)O)cn2)n1,train,8,0,1,11599 +neg,NEG-C011394,Cc1cc(C)n(-c2ccc(Cl)c(C(=O)O)n2)n1,train,6,0,1,447648 +neg,NEG-C011396,Cc1cc(C)n(-c2ccc(NC(=O)C3CCN(C)C3)cc2F)n1,train,5,0,1,182674 +neg,NEG-C011397,Cc1cc(C)n(-c2ccc(NC(=O)N3CCSCC3)cc2F)n1,train,8,0,1,137530 +neg,NEG-C011398,Cc1cc(C)n(-c2ccc(NC(=O)[C@@H]3C[C@H]3c3ccc(F)cc3)cn2)n1,train,8,0,1,279794 +neg,NEG-C011399,Cc1cc(C)n(-c2ccc(NC(=O)c3[nH]nc4ncccc34)cc2)n1,train,5,0,1,204993 +neg,NEG-C011403,Cc1cc(C)n(C(CNC(=O)Nc2cccs2)c2ccco2)n1,train,8,0,1,135540 +neg,NEG-C011404,Cc1cc(C)n(C(CNC(=O)c2ccc(C(F)(F)F)nc2)c2ccsc2)n1,train,9,0,1,206229 +neg,NEG-C011408,Cc1cc(C)n(CC(=O)Nc2ccccc2C(F)(F)F)c(=O)c1C#N,train,8,0,1,159224 +neg,NEG-C011409,Cc1cc(C)n(CC(C)NS(=O)(=O)c2ccc(Cl)cc2)n1,train,5,0,1,70806 +neg,NEG-C011410,Cc1cc(C)n(CCC(=O)N/N=C/c2c[nH]c3ccccc23)n1,train,8,0,1,176893 +neg,NEG-C011411,Cc1cc(C)n(CCC(=O)N2CCCC(c3n[nH]c(C4CC4)n3)C2)n1,train,5,0,1,531826 +neg,NEG-C011412,Cc1cc(C)n(CCC(=O)Nc2cc(Cl)cc(Cl)c2)n1,train,8,0,1,454008 +neg,NEG-C011413,Cc1cc(C)n(CCNC(=O)c2cc(-c3ccccn3)n[nH]2)n1,train,5,0,1,518324 +neg,NEG-C011414,Cc1cc(C)n(CCNC(=O)c2ccc(C)c(-n3cnnn3)c2)n1,train,8,0,1,518823 +neg,NEG-C011415,Cc1cc(C)n(CCNS(=O)(=O)Cc2cccc(F)c2)n1,train,5,0,1,71230 +neg,NEG-C011416,Cc1cc(C)n(Cc2ccc(C(=O)Nc3cccc(Br)c3)o2)n1,train,5,0,1,163159 +neg,NEG-C011417,Cc1cc(C)n(Cc2ccc(C(=O)O)o2)n1,train,2,0,1,13246 +neg,NEG-C011418,Cc1cc(C)n(Cc2cccc(C(=O)N/N=C/c3cccnc3)c2)n1,train,8,0,1,250079 +neg,NEG-C011420,Cc1cc(C)n(Cc2cccc(C(=O)O)c2)n1,train,4,0,1,41984 +neg,NEG-C011421,Cc1cc(C)n(Cc2csc(C(=O)O)c2)n1,train,4,0,1,13115 +neg,NEG-C011423,Cc1cc(C)n2c(Nc3ccccc3)c(-c3ccccc3)nc2n1,train,5,0,1,278129 +neg,NEG-C011425,Cc1cc(C)n2nc(C(=O)N(C)CC(=O)O)nc2n1,train,5,0,1,14543 +neg,NEG-C011426,Cc1cc(C)n2nc(C(=O)Nc3ccccc3C(F)(F)F)cc2n1,train,3,0,1,119039 +neg,NEG-C011427,Cc1cc(C)n2nc(SCC(=O)N/N=C/c3cccnc3)nc2n1,train,8,0,1,91441 +neg,NEG-C011429,Cc1cc(C)n2nc(SCc3ccccc3C(=O)O)nc2n1,train,5,0,1,88325 +neg,NEG-C011431,Cc1cc(C)n2ncc(C(=O)NCC(C(=O)O)c3ccccc3)c2n1,train,5,0,1,529204 +neg,NEG-C011432,Cc1cc(C)nc(C(=O)NC2CC(CC(=O)O)C2)c1,train,4,0,1,71537 +neg,NEG-C011433,Cc1cc(C)nc(C(=O)Nc2ccc(S(C)(=O)=O)cc2)n1,train,4,0,1,64126 +neg,NEG-C011434,Cc1cc(C)nc(N(C)NC(=S)NC(=O)c2ccccc2)n1,train,10,0,1,97531 +neg,NEG-C011435,Cc1cc(C)nc(NC(Cc2ccccc2)C(=O)NCc2nc3ccccc3[nH]2)n1,train,5,0,1,354016 +neg,NEG-C011436,Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)COc3ccc(Br)cc3Cl)cc2)n1,train,5,0,1,485906 +neg,NEG-C011439,Cc1cc(C)nc(SCC(=O)N/N=C/c2cccc(O)c2)n1,train,8,0,1,94157 +neg,NEG-C011441,Cc1cc(C)nc(SCC(=O)Nc2oc(C)c(C)c2C#N)n1,train,6,0,2,94081 +neg,NEG-C011442,Cc1cc(C)nc(SCc2ccc(C(=O)NCCc3c[nH]c4ccccc34)o2)n1,train,8,0,1,334478 +neg,NEG-C011443,Cc1cc(C)nc(SCc2nnc(SCC(=O)Nc3cccc(Cl)c3)n2C)n1,train,8,0,1,212749 +neg,NEG-C011444,Cc1cc(C2(NC(=O)c3cccc(C(=O)O)c3)CCOCC2)on1,train,7,0,1,468118 +neg,NEG-C011446,Cc1cc(C2=NO[C@@](c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)sc1C(=O)NCC(=O)NCC(F)(F)F,train,5,0,1,273934 +neg,NEG-C011447,Cc1cc(C2CCCN(C(=O)Cn3cc(C(N)=O)c4ccccc43)C2)n[nH]1,train,8,0,1,290408 +neg,NEG-C011448,Cc1cc(C2CCCN(C(=O)NCCc3ccco3)C2)n[nH]1,train,4,0,1,148875 +neg,NEG-C011449,Cc1cc(C2CCCN2S(=O)(=O)c2ccccc2C(=O)O)on1,train,8,0,1,93860 +neg,NEG-C011450,Cc1cc(CC(=O)N[C@@H]2CC(Cn3cc(Cl)cn3)C[C@H]2O)n(C)n1,train,5,0,1,147812 +neg,NEG-C011452,Cc1cc(CC(C)NC(=O)N2CCC(O)(C(F)(F)F)CC2)n[nH]1,train,8,0,1,76530 +neg,NEG-C011453,Cc1cc(CCC[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)N[C@H](C)c2ccccc2)C(C)(C)C)ccc1-c1ccccc1,train,8,0,1,414132 +neg,NEG-C011454,Cc1cc(CCNC(=O)N2CCC3(CCOC3)C2)cc(C)c1O,train,5,0,1,477052 +neg,NEG-C011456,Cc1cc(CNC(=O)C(C)Oc2cccc(Cl)c2)ncn1,train,13,0,2,92065 +neg,NEG-C011457,Cc1cc(CNC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)on1,train,8,0,1,513646 +neg,NEG-C011458,Cc1cc(CNC(=O)N2CCN(c3ccc(F)cc3Cl)CC2)n[nH]1,train,4,0,1,518589 +neg,NEG-C011459,Cc1cc(CNC(=O)Nc2ccc(C(N)=O)cc2)n(C)n1,train,6,0,1,69684 +neg,NEG-C011460,Cc1cc(CNC(=O)[C@@H]2C[C@H]2c2ccc(F)cc2)ncn1,train,3,0,1,462134 +neg,NEG-C011461,Cc1cc(CNC(=O)c2cc(-c3cccs3)nn2C)ncn1,train,8,0,1,513125 +neg,NEG-C011462,Cc1cc(CNC(=O)c2cc3ccccc3[nH]2)n[nH]1,train,5,0,1,61820 +neg,NEG-C011463,Cc1cc(CNC(=O)c2cncc(C(=O)NCc3ccc(F)c(C)c3)c2)ccc1F,train,4,0,1,349715 +neg,NEG-C011464,Cc1cc(CN[C@H](CO)C(=O)O)c(OCc2cccc(C#N)c2)cc1OCc1cccc(-c2ccc3c(c2)OCCO3)c1C,train,5,0,1,414902 +neg,NEG-C011465,Cc1cc(CNc2nnc(C(F)F)o2)cc(N2CCCC2)n1,train,5,0,1,68164 +neg,NEG-C011466,Cc1cc(CO)c(O)c(C(=O)CC2CC(=O)NC(=O)C2)c1,train,8,0,1,97945 +neg,NEG-C011469,Cc1cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)ccn1,train,5,0,1,455233 +neg,NEG-C011471,Cc1cc(Cl)c(Cl)cc1S(=O)(=O)NC1CCCCC1,train,4,0,1,46435 +neg,NEG-C011472,Cc1cc(Cl)c(Cl)cc1S(=O)(=O)NCc1ccco1,train,8,0,1,22210 +neg,NEG-C011474,Cc1cc(Cl)cc2cc(C(=O)N3Cc4cnn(C)c4C3)[nH]c12,train,8,0,1,122636 +neg,NEG-C011475,Cc1cc(Cl)cc2sc(NC(=O)c3cccs3)nc12,train,8,0,1,54733 +neg,NEG-C011476,Cc1cc(Cl)cc2sc(NCCCn3ccnc3)nc12,train,8,0,1,63257 +neg,NEG-C011479,Cc1cc(Cl)ccc1C(=O)NCc1ccc(C(=O)O)o1,train,5,0,1,57528 +neg,NEG-C011480,Cc1cc(Cl)ccc1N(CC(=O)NN=C1CCCCCC1)S(=O)(=O)c1ccccc1,train,5,0,1,490606 +neg,NEG-C011481,Cc1cc(Cl)ccc1NC(=O)CN1C(=O)c2cccc3cccc1c23,train,5,0,1,274402 +neg,NEG-C011482,Cc1cc(Cl)ccc1NC(=S)N1CCN(c2ncccn2)CC1,train,5,0,1,133595 +neg,NEG-C011483,Cc1cc(Cl)ccc1OC(C)C(=O)Nc1nc(C)c(C)s1,train,5,0,1,95094 +neg,NEG-C011486,Cc1cc(Cl)ccc1OCC(=O)Nc1ccc2ccccc2c1,train,5,0,1,241028 +neg,NEG-C011488,Cc1cc(Cl)ccc1OCC(=O)O,train,5,0,1,446042 +neg,NEG-C011489,Cc1cc(Cl)ccc1OCCCC(=O)NO,train,2,0,1,15509 +neg,NEG-C011491,Cc1cc(Cl)ccc1OCc1nc(-c2ccc(NS(C)(=O)=O)cc2)no1,train,8,0,1,163448 +neg,NEG-C011492,Cc1cc(Cl)ccc1OCc1nc(-c2nonc2N)no1,train,5,0,1,21650 +neg,NEG-C011494,Cc1cc(Cl)ccc1S(=O)(=O)NCC1(C(=O)O)CCC1,train,6,0,1,507732 +neg,NEG-C011495,Cc1cc(Cl)ccc1S(=O)(=O)Nc1cnn(CC(=O)O)c1,train,5,0,1,505345 +neg,NEG-C011496,Cc1cc(Cn2c(=O)n(Cc3cnc(C)s3)c(=O)c3cc(S(=O)(=O)NC4(C)CC4)ccc32)n(C)n1,train,8,0,1,356447 +neg,NEG-C011497,Cc1cc(Cn2cnc3c2C[C@@H](C(=O)O)N(C(=O)C(c2ccccc2)c2ccccc2)C3)ccc1N(C)C,train,5,0,1,554163 +neg,NEG-C011498,Cc1cc(F)c(C(=O)Nc2cccc(-c3nncn3C(C)C)n2)cc1-n1cnc(C2CC2)c1,train,5,0,1,365278 +neg,NEG-C011500,Cc1cc(F)c(Nc2ncnc3cc(OCc4ccccc4)ccc23)cc1O,train,5,0,1,544536 +neg,NEG-C011501,Cc1cc(F)c(S(=O)(=O)NC(=O)C2(C)COC2)cc1F,train,8,0,1,25237 +neg,NEG-C011503,Cc1cc(F)c(S(=O)(=O)Nc2nnc(C3CC3)o2)cc1F,train,8,0,1,22439 +neg,NEG-C011505,Cc1cc(F)cc(-n2cc(C(=O)O)nn2)c1,train,5,0,1,7859 +neg,NEG-C011506,Cc1cc(F)cc(C(=O)NC2(C(=O)O)CC2)c1,train,7,0,1,23762 +neg,NEG-C011507,Cc1cc(F)cc(C(=O)NC2(C(=O)O)CCC2)c1,train,8,0,1,41828 +neg,NEG-C011508,Cc1cc(F)cc(C)c1S(=O)(=O)NCC(=O)O,train,8,0,1,2559 +neg,NEG-C011509,Cc1cc(F)cc(NC(=O)NC2CCN(CC(=O)O)CC2)c1,train,8,0,1,105585 +neg,NEG-C011510,Cc1cc(F)cc(S(=O)(=O)N2CCCC(c3n[nH]c(=O)[nH]3)C2)c1,train,8,0,1,68541 +neg,NEG-C011512,Cc1cc(F)cc2[nH]c(C(=O)NC3(CCO)CC3)cc12,train,8,0,1,95675 +neg,NEG-C011515,Cc1cc(F)ccc1C(=O)NC1(C(=O)O)CCOCC1,train,8,0,1,66281 +neg,NEG-C011516,Cc1cc(F)ccc1C(=O)NCC(C)(C)C(=O)O,train,5,0,1,507781 +neg,NEG-C011517,Cc1cc(F)ccc1Cn1cc(C(C)(C)NS(C)(=O)=O)nn1,train,7,0,1,73304 +neg,NEG-C011518,Cc1cc(F)ccc1N1C(=O)NC(Cc2ccccc2)C1=O,train,5,0,1,161854 +neg,NEG-C011519,Cc1cc(F)ccc1NC(=O)c1ccc2nccn2c1,train,8,0,1,83672 +neg,NEG-C011521,Cc1cc(F)ccc1S(=O)(=O)N1CCC(C)CC1C(=O)O,train,8,0,1,71400 +neg,NEG-C011522,Cc1cc(F)ccc1S(=O)(=O)NC1CCN(C2CCOCC2)C1,train,4,0,1,464201 +neg,NEG-C011523,Cc1cc(F)ccc1S(=O)(=O)NCC(C)(O)Cc1ccco1,train,8,0,1,98943 +neg,NEG-C011524,Cc1cc(F)ccc1S(=O)(=O)NCC(O)c1cccn1C,train,8,0,1,68407 +neg,NEG-C011525,Cc1cc(F)ccc1S(=O)(=O)NCC1(O)Cc2ccccc2C1,train,8,0,1,171260 +neg,NEG-C011527,Cc1cc(F)ccc1S(=O)(=O)NCc1ccc(C(=O)O)o1,train,8,0,1,38401 +neg,NEG-C011528,Cc1cc(F)ccc1S(=O)(=O)NCc1cccnc1-c1ccco1,train,5,0,1,161941 +neg,NEG-C011529,Cc1cc(F)ccc1S(=O)(=O)Nc1ccc2c(c1)N(C(=O)C(C)(C)C)CC2,train,6,0,1,289030 +neg,NEG-C011531,Cc1cc(F)ccc1S(=O)(=O)Nc1ccc2c(c1)N(C)C(=O)C(C)(C)CO2,train,8,0,1,255360 +neg,NEG-C011532,Cc1cc(F)ccc1S(=O)(=O)Nc1cccc2ccccc12,train,7,0,1,159529 +neg,NEG-C011533,Cc1cc(F)ccc1S(=O)(=O)Nc1ccn2nccc2c1,train,6,0,1,57852 +neg,NEG-C011535,Cc1cc(I)ccc1-n1[nH]c(C(F)(F)F)cc1=O,train,8,0,1,448648 +neg,NEG-C011536,Cc1cc(I)ccc1NC(=O)C1CC(O)CN1C(=O)Oc1ccccc1,train,8,0,1,248948 +neg,NEG-C011537,Cc1cc(I)cnc1NC(=O)CSc1ccc(Cl)cc1,train,5,0,1,57204 +neg,NEG-C011539,Cc1cc(N(C)C2CN(c3nc(C(C)C)c(F)c(=O)[nH]3)C2)n2nccc2n1,train,5,0,1,475117 +neg,NEG-C011540,Cc1cc(N)nc(SCc2nnc(-c3ccc(F)cc3)o2)n1,train,5,0,1,57940 +neg,NEG-C011541,Cc1cc(N2C(=O)NC(=O)C2(C)C)cc(C)c1CCS(=O)(=O)N1CCC2(CC1)N=C(c1ccc(OC(F)(F)F)cc1)NC2=O,train,8,0,1,402793 +neg,NEG-C011542,Cc1cc(N2CC(C(=O)O)CC2=O)ccc1F,train,8,0,1,23804 +neg,NEG-C011543,Cc1cc(N2CC3C(=O)N(c4ccccc4)C(=O)C3C2)nc(C2CC2)n1,train,3,0,1,283137 +neg,NEG-C011544,Cc1cc(N2CC3CN(c4ncnc5nc[nH]c45)CC3C2)ncn1,train,5,0,1,136189 +neg,NEG-C011548,Cc1cc(N2CCCC(NC(=O)c3cnc4c(cnn4C(C)C)c3)C2=O)n(C)n1,train,5,0,1,295766 +neg,NEG-C011549,Cc1cc(N2CCCCC2)cc(C)c1-c1csc(NC(=O)c2ccncc2)n1,train,5,0,1,545485 +neg,NEG-C011550,Cc1cc(N2CCN(C(=O)c3cn[nH]c3C(C)(C)C)CC2)nc(C(C)C)n1,train,5,0,1,301174 +neg,NEG-C011551,Cc1cc(N2CCN(C(=O)c3n[nH]c4c3C[C@H](C)O[C@@H]4C)CC2)nc(C(C)C)n1,train,8,0,1,325913 +neg,NEG-C011552,Cc1cc(N2CCN(C(=O)c3nccc4ccccc34)CC2)nc2nncn12,train,5,0,1,280742 +neg,NEG-C011553,Cc1cc(N2CCN([C@H]3C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C3)CC2)n(-c2ccccc2)n1,train,13,0,2,371889 +neg,NEG-C011555,Cc1cc(N2CCN(c3ncnc4cc[nH]c34)CC2)n2nccc2n1,train,8,0,1,173524 +neg,NEG-C011557,Cc1cc(N2CCOCC2)ccc1Nc1nc(NC2CCCCC2)c2[nH]cnc2n1,train,5,0,1,344768 +neg,NEG-C011558,Cc1cc(N2CCOCC2)nc2ccc(NC(=O)C3CCCCC3)cc12,train,3,0,1,322834 +neg,NEG-C011559,Cc1cc(N=Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)c(N)cc1O,train,5,0,1,208009 +neg,NEG-C011560,Cc1cc(N=Nc2ccc3c(c2)CCC(=O)N3)c(N)cc1O,train,8,0,1,127934 +neg,NEG-C011561,Cc1cc(NC(=O)/C(C#N)=C(\O)C2CC2)ccc1C(F)(F)F,train,5,0,1,85619 +neg,NEG-C011562,Cc1cc(NC(=O)C(C)N2CCCC(C(C)O)C2)ccc1Br,train,5,0,1,194031 +neg,NEG-C011564,Cc1cc(NC(=O)C(C)n2nc(C(F)(F)F)ccc2=O)n[nH]1,train,8,0,1,505369 +neg,NEG-C011565,Cc1cc(NC(=O)C(c2ccccc2)c2ccccc2)n(C(C)C)n1,train,8,0,1,315531 +neg,NEG-C011566,Cc1cc(NC(=O)C2(c3ccc(Cl)cc3)CCCC2)n(-c2nc(=O)cc(C)[nH]2)n1,train,8,0,1,312432 +neg,NEG-C011567,Cc1cc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)no1,train,8,0,1,59650 +neg,NEG-C011568,Cc1cc(NC(=O)C2CC=CC2)ccc1C(=O)O,train,7,0,1,64831 +neg,NEG-C011569,Cc1cc(NC(=O)C2CCCC2)ccc1C(=O)O,train,8,0,1,69950 +neg,NEG-C011571,Cc1cc(NC(=O)C2CCN(C3CC3)CC2)n(-c2ccccc2F)n1,train,1,0,1,261570 +neg,NEG-C011572,Cc1cc(NC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)n(C(C)C)n1,train,8,0,1,189468 +neg,NEG-C011573,Cc1cc(NC(=O)C2CCOCC2)ccc1C(=O)O,train,7,0,1,70243 +neg,NEG-C011574,Cc1cc(NC(=O)C2c3ccccc3Oc3ccccc32)n(-c2nc(=O)c3c([nH]2)CCC3)n1,train,5,0,1,374192 +neg,NEG-C011575,Cc1cc(NC(=O)CC(C)C)cc(-c2nc3ncccc3o2)c1O,train,3,0,1,213695 +neg,NEG-C011576,Cc1cc(NC(=O)CCCS(=O)(=O)c2ccccc2)n(C(C)C)n1,train,8,0,1,190350 +neg,NEG-C011578,Cc1cc(NC(=O)CN2C(=O)c3ccccc3C2=O)c2cc(Br)ccc2n1,train,8,0,1,273894 +neg,NEG-C011579,Cc1cc(NC(=O)CN2CCC(NC(=O)c3ccccc3C)CC2)no1,train,5,0,1,535717 +neg,NEG-C011584,Cc1cc(NC(=O)COc2ccc(Cl)cc2Cl)n(C)n1,train,8,0,1,507161 +neg,NEG-C011586,Cc1cc(NC(=O)CSc2nnc(-c3ccc(O)cc3)n2C)no1,train,8,0,1,91354 +neg,NEG-C011587,Cc1cc(NC(=O)CSc2nnc(-c3ccccc3C)o2)no1,train,5,0,1,88496 +neg,NEG-C011588,Cc1cc(NC(=O)CSc2nnc(Cc3ccccc3)o2)no1,train,5,0,1,88501 +neg,NEG-C011589,Cc1cc(NC(=O)CSc2nnnn2-c2ccccc2F)no1,train,8,0,1,37087 +neg,NEG-C011591,Cc1cc(NC(=O)Cc2ccc(F)cc2)n(-c2nc(=O)c(C)c(C)[nH]2)n1,train,8,0,1,209791 +neg,NEG-C011592,Cc1cc(NC(=O)Cc2cccs2)ccc1Br,train,5,0,1,37783 +neg,NEG-C011593,Cc1cc(NC(=O)Cn2cccnc2=O)ccc1F,train,5,0,1,38263 +neg,NEG-C011595,Cc1cc(NC(=O)Cn2cnc3sc4c(c3c2=O)CCC4)no1,train,5,0,1,88432 +neg,NEG-C011597,Cc1cc(NC(=O)Cn2nc(C(F)(F)F)cc2C2CC2)no1,train,8,0,1,39944 +neg,NEG-C011598,Cc1cc(NC(=O)Cn2nc(C3CC3)ccc2=O)ccc1Cl,train,10,0,2,125541 +neg,NEG-C011599,Cc1cc(NC(=O)Cn2nc3n(c2=O)CCCCC3)n(Cc2ccccc2)n1,train,5,0,1,293599 +neg,NEG-C011600,Cc1cc(NC(=O)N2CCC(Cc3cnn(C)c3)C2)ccn1,train,5,0,1,146239 +neg,NEG-C011603,Cc1cc(NC(=O)N2CCCC(c3cn[nH]c3)C2)cn2ccnc12,train,5,0,1,525060 +neg,NEG-C011604,Cc1cc(NC(=O)N2CCOC(c3ccc(Cl)c(Cl)c3)C2)n(C)n1,train,5,0,1,133177 +neg,NEG-C011605,Cc1cc(NC(=O)N2CCn3nc(C(F)(F)F)cc3C2)cc(C)n1,train,8,0,1,92675 +neg,NEG-C011608,Cc1cc(NC(=O)NC2CC(C)(C)OC2(C)C)ccn1,train,5,0,1,112202 +neg,NEG-C011609,Cc1cc(NC(=O)NC2CC(C)(F)C2)ccc1-c1ccncc1,train,5,0,1,530090 +neg,NEG-C011610,Cc1cc(NC(=O)NC2CC3(CCCC3)Oc3ccccc32)n(C)n1,train,8,0,1,264960 +neg,NEG-C011612,Cc1cc(NC(=O)NCC2C[C@H]3COC[C@H]3O2)on1,train,8,0,1,30484 +neg,NEG-C011615,Cc1cc(NC(=O)Nc2ccc(F)c(F)c2)n(-c2ccccc2)n1,train,5,0,1,159147 +neg,NEG-C011617,Cc1cc(NC(=O)Nc2ccccc2)ccc1NC(=O)c1ccccc1,train,8,0,1,306953 +neg,NEG-C011619,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)C2CCCCC2)no1,train,8,0,1,484374 +neg,NEG-C011620,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccc(F)cc2)no1,train,8,0,1,481751 +neg,NEG-C011621,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2cccc(Br)c2)no1,train,5,0,1,277052 +neg,NEG-C011622,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2cccc(F)c2)no1,train,5,0,1,481746 +neg,NEG-C011624,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2Br)no1,train,5,0,1,277047 +neg,NEG-C011626,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2F)no1,train,4,0,1,481761 +neg,NEG-C011627,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccco2)no1,train,5,0,1,207583 +neg,NEG-C011629,Cc1cc(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)n(-c2ccccc2)n1,train,8,0,1,465592 +neg,NEG-C011632,Cc1cc(NC(=O)c2ccc3c(c2)OCO3)ccc1N1CCCC1=O,train,4,0,1,246562 +neg,NEG-C011633,Cc1cc(NC(=O)c2ccc3nccn3n2)n(-c2ccccc2)n1,train,5,0,1,160320 +neg,NEG-C011634,Cc1cc(NC(=O)c2cccc(C(F)(F)F)c2)n(-c2nc(=O)cc(C)[nH]2)n1,train,8,0,1,159338 +neg,NEG-C011635,Cc1cc(NC(=O)c2cccc(F)c2)sc1C(=O)N1CC(C2CCOCC2)C1,train,6,0,1,542421 +neg,NEG-C011636,Cc1cc(NC(=O)c2cccc(NC(=O)/C=C/CN(C)C)c2)ccc1Nc1nccc(-c2cccnc2)n1,train,2,0,1,402402 +neg,NEG-C011637,Cc1cc(NC(=O)c2cccc(S(=O)(=O)N[C@H]3CCOC3)c2)ccc1F,train,6,0,1,529529 +neg,NEG-C011639,Cc1cc(NC(=O)c2ccccc2Cl)n(-c2nc(=O)c(C)c(C)[nH]2)n1,train,8,0,1,163570 +neg,NEG-C011641,Cc1cc(NC(=O)c2cccn2C)ccc1C(=O)O,train,5,0,1,61614 +neg,NEG-C011642,Cc1cc(NC(=O)c2ccco2)c2cc(Br)ccc2n1,train,6,0,1,81972 +neg,NEG-C011645,Cc1cc(NC(=O)c2ccoc2C)ccc1C(=O)O,train,8,0,1,59919 +neg,NEG-C011646,Cc1cc(NC(=O)c2ccsc2)ccc1N1CCCC1=O,train,10,0,2,126900 +neg,NEG-C011647,Cc1cc(NC(=O)c2cn(-c3ccc(C#N)cc3)cn2)ccc1Br,train,3,0,1,198609 +neg,NEG-C011649,Cc1cc(NC(=O)c2cncc(Br)c2)cc(-c2nc3ccccc3o2)c1O,train,5,0,1,273889 +neg,NEG-C011650,Cc1cc(NC(=O)c2cscc2C)ccc1C(=O)O,train,8,0,1,59887 +neg,NEG-C011651,Cc1cc(NC(=O)c2ncnc3c2CCCC3)n(-c2ccccc2)n1,train,4,0,1,250075 +neg,NEG-C011653,Cc1cc(NC2CCN(C(=O)Nc3ccc(C)c(C)c3)CC2)ncn1,train,8,0,1,267555 +neg,NEG-C011655,Cc1cc(NC2CN(c3ncnc4ccsc34)C2)n2nccc2n1,train,5,0,1,124960 +neg,NEG-C011657,Cc1cc(NCC(=O)O)ncn1,train,5,0,1,434277 +neg,NEG-C011658,Cc1cc(NCCc2nnc(C)n2C)n2ncnc2n1,train,8,0,1,29926 +neg,NEG-C011662,Cc1cc(NCc2ccccn2)n2c(nc3ccccc32)c1C#N,train,4,0,1,477923 +neg,NEG-C011664,Cc1cc(NCc2cn(-c3cccs3)nn2)n2nc(C)cc2n1,train,1,0,1,513196 +neg,NEG-C011665,Cc1cc(NNC(=O)OCc2ccccc2)c2ccccc2n1,train,5,0,1,206871 +neg,NEG-C011666,Cc1cc(NS(=O)(=O)c2ccc(C(N)=O)cc2)ccc1C(=O)O,train,5,0,1,88128 +neg,NEG-C011667,Cc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(C)n1,train,4,0,1,26943 +neg,NEG-C011670,Cc1cc(NS(=O)(=O)c2cccc(C(=O)N3CCOCC(C)C3)c2)no1,train,8,0,1,525631 +neg,NEG-C011674,Cc1cc(Nc2cc(CN3CCOCC3)c3nc(C)c(Cc4ccc(Cl)cc4F)n3n2)n[nH]1,train,2,0,1,354349 +neg,NEG-C011675,Cc1cc(Nc2cc(Cl)nc(Oc3ccc([N+](=O)[O-])cc3)n2)n[nH]1,train,8,0,1,56342 +neg,NEG-C011676,Cc1cc(Nc2cc(N3CCN(C)CC3)nc(/C=C/c3ccccc3)n2)n[nH]1,train,4,0,1,320785 +neg,NEG-C011677,Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1,train,5,0,1,358087 +neg,NEG-C011678,Cc1cc(Nc2ccc(C(N)=O)cc2)nc(-n2nc(C)cc2C)n1,train,6,0,1,173206 +neg,NEG-C011679,Cc1cc(Nc2ccc(F)c(C[C@@]3(C(=O)O)CCN(Cc4cccc(Cl)c4F)[C@H](C)C3)n2)n[nH]1,train,5,0,1,366919 +neg,NEG-C011680,Cc1cc(Nc2ccc(S(F)(F)(F)(F)F)cc2)n2nc(C(C)(F)F)nc2n1,train,5,0,1,57837 +neg,NEG-C011681,Cc1cc(Nc2ccccc2)nc(N2CCN(C(=O)Nc3ccc(Cl)cc3)CC2)n1,train,8,0,1,335516 +neg,NEG-C011682,Cc1cc(Nc2ccccc2C(=O)O)nc(N2CCOCC2)n1,train,5,0,1,135760 +neg,NEG-C011683,Cc1cc(Nc2ccccc2C(=O)O)nc(Nc2ccc(C(=O)O)cc2)n1,train,1,0,1,242160 +neg,NEG-C011684,Cc1cc(Nc2ccccc2C(=O)O)nc(Nc2cccc(C(=O)O)c2)n1,train,5,0,1,242155 +neg,NEG-C011685,Cc1cc(Nc2nc(CC3(C(=O)O)CCN(C(=O)c4cccc(Cl)c4Cl)CC3)ccc2F)n[nH]1,train,5,0,1,350412 +neg,NEG-C011686,Cc1cc(Nc2nc(N[C@@H](C)c3ccc(F)cc3)c(C#N)cc2F)n[nH]1,train,5,0,1,203540 +neg,NEG-C011687,Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(CC(=O)NCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1,train,6,0,1,499990 +neg,NEG-C011689,Cc1cc(Nc2ncc(F)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n2)ccc1N1CCN(C)CC1,train,5,0,1,370114 +neg,NEG-C011691,Cc1cc(Nc2ncnc3ccc(-c4ccc(CNCCS(C)(=O)=O)o4)cc23)ccc1Oc1ccn2ncnc2c1,train,5,0,1,402155 +neg,NEG-C011692,Cc1cc(Nc2ncnc3ccc(NC4=NC(C)(C)CO4)cc23)ccc1Oc1ccn2ncnc2c1,train,13,0,1,384327 +neg,NEG-C011693,Cc1cc(O)c(-c2ccc([C@@H](C)CN)cc2)c2c1[nH]c(=O)c1sccc12,train,5,0,1,308512 +neg,NEG-C011695,Cc1cc(O)c(C(C)C)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,train,5,0,1,153306 +neg,NEG-C011696,Cc1cc(O)c(C)c(=O)o1,train,5,0,1,434018 +neg,NEG-C011697,Cc1cc(O)c(C)c2c1Oc1c(C)c(O)cc(C)c1C(=O)O2,train,5,0,1,467177 +neg,NEG-C011699,Cc1cc(O)c(Cc2c(O)cc(C)oc2=O)c(=O)o1,train,5,0,1,39069 +neg,NEG-C011700,Cc1cc(O)c2c(=O)c3c(C(=O)O)cc(O)cc3oc2c1,train,8,0,1,81780 +neg,NEG-C011704,Cc1cc(O)c2c(C)c(CC(=O)N[C@H](CCCNC(N)=O)C(=O)O)c(=O)oc2c1,train,8,0,1,262526 +neg,NEG-C011705,Cc1cc(O)c2c(c1)C(=O)OC2c1c(O)cccc1O,train,8,0,1,84706 +neg,NEG-C011707,Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1C2=O,train,4,0,1,309311 +neg,NEG-C011708,Cc1cc(O)c2c(c1)C(=O)c1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c1C2=O,train,8,0,1,309460 +neg,NEG-C011709,Cc1cc(O)c2c(c1)C(=O)c1cccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1C2=O,train,5,0,1,309952 +neg,NEG-C011710,Cc1cc(O)cc(=O)n1CC(=O)O,train,5,0,1,439239 +neg,NEG-C011711,Cc1cc(O)cc(=O)n1CCC(=O)O,train,5,0,1,440690 +neg,NEG-C011712,Cc1cc(O)cc(=O)n1CCCC(=O)N1CCCC1c1nc2ccccc2n1C(C)C,train,8,0,1,370330 +neg,NEG-C011715,Cc1cc(O)cc(O)c1C(=O)O,train,5,0,1,438667 +neg,NEG-C011717,Cc1cc(O)cc(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c1,train,8,0,1,271705 +neg,NEG-C011718,Cc1cc(O)cc(Oc2cc(C)c(C(=O)O)c(O)c2)c1,train,8,0,1,88802 +neg,NEG-C011719,Cc1cc(O)cc(Oc2cc(C)c(CC(O)C(C)(C)O)c(O)c2)c1,train,5,0,1,266275 +neg,NEG-C011720,Cc1cc(O)cc2c(=O)oc(CC(C)O)cc12,train,5,0,1,42652 +neg,NEG-C011722,Cc1cc(O)cc2oc(=O)c3c(O)cc(O)cc3c12,train,7,0,1,55842 +neg,NEG-C011723,Cc1cc(O)cc2oc3cc(O)cc(O)c3c(=O)c12,train,5,0,1,55837 +neg,NEG-C011724,Cc1cc(OC(=O)c2c(C)c(C)c(O)c(C)c2O)cc(O)c1C(=O)NC(C(=O)O)C(C)O,train,7,0,1,545628 +neg,NEG-C011725,Cc1cc(OC(C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c2c3c(c(=O)oc2c1)CCC3,train,5,0,1,391652 +neg,NEG-C011726,Cc1cc(OC2CCN(C(=O)Nc3cccs3)C2)nc(C)n1,train,5,0,1,100294 +neg,NEG-C011729,Cc1cc(OC2CN(C(=O)Nc3ccccc3F)C2)cc(=O)o1,train,5,0,1,123574 +neg,NEG-C011730,Cc1cc(OC2CN(C(=O)c3ccc4[nH]ccc4c3)C2)cc(=O)o1,train,5,0,1,204356 +neg,NEG-C011731,Cc1cc(OCC(=O)NC(Cc2c[nH]c3ccc(O)cc23)C(=O)O)c2c(C)c(C)c(=O)oc2c1,train,8,0,1,375859 +neg,NEG-C011732,Cc1cc(OCC(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)cc(C)c1Cl,train,5,0,1,310165 +neg,NEG-C011734,Cc1cc(OCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c2c(C)c(C)c(=O)oc2c1,train,8,0,1,375784 +neg,NEG-C011735,Cc1cc(OCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c2c3c(c(=O)oc2c1)CCCC3,train,5,0,1,391662 +neg,NEG-C011736,Cc1cc(OCC(=O)N[C@@H](Cc2ccccc2)C(=O)NCCC(=O)O)c2c3c(c(=O)oc2c1)CCC3,train,8,0,1,392440 +neg,NEG-C011737,Cc1cc(OCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c(C(C)C)cc1Br,train,5,0,1,490735 +neg,NEG-C011738,Cc1cc(OCC(=O)Nc2onc3c2CC(C)CC3)cc(C)c1Cl,train,13,0,2,220086 +neg,NEG-C011739,Cc1cc(OCC(=O)O)cc(C)c1Cc1ccc(O)c(C(C)C)c1,train,5,0,1,293974 +neg,NEG-C011741,Cc1cc(OCC2CCN(C(=O)c3cc4ccccc4[nH]3)CC2)ccn1,train,8,0,1,487426 +neg,NEG-C011742,Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(COc2ccc(-c3cc(=O)[nH][s+]3[O-])cc2)c1,train,8,0,1,398648 +neg,NEG-C011744,Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)[C@H](C)CN(c2cn(C)c4ccc(C(=O)O)cc24)C3=O)cc(C)c1Cl,train,1,0,1,555833 +neg,NEG-C011746,Cc1cc(OCc2nc(-c3nonc3N)no2)cc(C)c1Cl,train,5,0,1,37871 +neg,NEG-C011748,Cc1cc(OS(=O)(=O)O)c(C)c(O)c1C,train,5,0,1,502478 +neg,NEG-C011749,Cc1cc(O[C@@H](CCC(F)(F)F)c2ccc(C(=O)NCCC(=O)O)cc2)cc(C)c1-c1ccc(C(C)(C)C)cc1,train,6,0,1,410595 +neg,NEG-C011750,Cc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O,train,8,0,1,309468 +neg,NEG-C011752,Cc1cc(Oc2ccc3nc(COc4ccc(CC5SC(=O)NC5=O)cc4)n(C)c3c2)cc(C)c1N,train,8,0,1,391719 +neg,NEG-C011754,Cc1cc(Oc2coc3cc(O)ccc3c2=O)cc(C)c1Cl,train,4,0,1,157567 +neg,NEG-C011755,Cc1cc(S(=O)(=O)C(CNC(=O)Cc2ccc(Cl)cc2)c2ccco2)ccc1F,train,5,0,1,306271 +neg,NEG-C011756,Cc1cc(S(=O)(=O)N(C)[C@@H](C)C(=O)O)c2ncccc2c1,train,5,0,1,66709 +neg,NEG-C011757,Cc1cc(S(=O)(=O)N(CC(=O)O)Cc2cccnc2)c(C)o1,train,5,0,1,66851 +neg,NEG-C011759,Cc1cc(S(=O)(=O)N2CCC3OCCN(C)C3C2)cc(C(=O)O)c1C,train,8,0,1,193070 +neg,NEG-C011760,Cc1cc(S(=O)(=O)N2CCCC2)sc1C(=O)O,train,5,0,1,4045 +neg,NEG-C011761,Cc1cc(S(=O)(=O)NC(=O)C2CC23CCc2ccccc23)c(C)o1,train,8,0,1,473993 +neg,NEG-C011762,Cc1cc(S(=O)(=O)NC(=O)C2CCCC(F)(F)C2)c(C)o1,train,8,0,1,46640 +neg,NEG-C011763,Cc1cc(S(=O)(=O)NC(=O)CC2OCCCO2)sc1C,train,5,0,1,31063 +neg,NEG-C011764,Cc1cc(S(=O)(=O)NC(=O)[C@H]2CC2(C)C)cc(Br)c1F,train,8,0,1,42733 +neg,NEG-C011765,Cc1cc(S(=O)(=O)NC(C)CCc2ccccc2)cnc1N,train,5,0,1,519876 +neg,NEG-C011766,Cc1cc(S(=O)(=O)NC2CCN(c3nccs3)C2)ccc1F,train,8,0,1,65998 +neg,NEG-C011768,Cc1cc(S(=O)(=O)NCC(c2ccsc2)N(C)C)ccc1F,train,5,0,1,102403 +neg,NEG-C011770,Cc1cc(S(=O)(=O)NCCCn2ccnc2)c(C)cc1Cl,train,8,0,1,70811 +neg,NEG-C011771,Cc1cc(S(=O)(=O)NCCOc2cc(N3CCCCC3)ncn2)ccc1F,train,5,0,1,227212 +neg,NEG-C011772,Cc1cc(S(=O)(=O)NCCc2ncn[nH]2)sc1C(=O)O,train,5,0,1,2818 +neg,NEG-C011773,Cc1cc(S(=O)(=O)NCc2cc(Cl)ccn2)ccc1C(=O)O,train,8,0,1,58930 +neg,NEG-C011775,Cc1cc(S(=O)(=O)NCc2nncn2C)ccc1C(=O)O,train,8,0,1,505697 +neg,NEG-C011776,Cc1cc(S(=O)(=O)NOCC(=O)O)ccc1OC(C)C,train,5,0,1,31094 +neg,NEG-C011777,Cc1cc(S(=O)(=O)Nc2ccc(N3CCCC3=O)cc2)ccc1F,train,4,0,1,166885 +neg,NEG-C011778,Cc1cc(S(=O)(=O)Nc2cccc(C(=O)O)c2)c2ncccc2c1,train,5,0,1,465890 +neg,NEG-C011779,Cc1cc(S(=O)(=O)Nc2cccn3cnnc23)ccc1F,train,5,0,1,37050 +neg,NEG-C011780,Cc1cc(S(=O)(=O)Nc2ccnn2C2CCOC2)ccc1Cl,train,7,0,1,65270 +neg,NEG-C011781,Cc1cc(S(=O)(=O)Nc2cnn(CC(=O)O)c2)c(C)s1,train,8,0,1,14522 +neg,NEG-C011782,Cc1cc(S(=O)(=O)Nc2cnn(CC(N)=O)c2)ccc1C(=O)O,train,8,0,1,451563 +neg,NEG-C011783,Cc1cc(S(=O)(=O)Nc2cnn(CC(N)=O)c2)sc1C(=O)O,train,8,0,1,13764 +neg,NEG-C011784,Cc1cc(S(=O)(=O)Nc2nccs2)c(C)cc1Br,train,8,0,1,504074 +neg,NEG-C011785,Cc1cc(S(=O)(=O)O)c2c(C)ccc(C(C)C)cc1-2,train,8,0,1,458957 +neg,NEG-C011786,Cc1cc(S(C)(=O)=O)c(S(C)(=O)=O)cc1C(=O)N=C(N)N,train,5,0,1,16582 +neg,NEG-C011787,Cc1cc(S(N)(=O)=O)cc(C(=O)N2CCCC2c2ccncc2)c1C,train,5,0,1,221424 +neg,NEG-C011790,Cc1cc(S(N)(=O)=O)sc1C(=O)N(C)CC1CCCOC1,train,8,0,1,51164 +neg,NEG-C011791,Cc1cc(S(N)(=O)=O)sc1C(=O)NCCCn1ccnc1C,train,8,0,1,508284 +neg,NEG-C011792,Cc1cc(SCC(=O)Nc2c(Cl)cccc2Cl)n2cnnc2n1,train,5,0,1,56087 +neg,NEG-C011793,Cc1cc(SCC(=O)Nc2nc(C)c(C(=O)OCC(C)C)s2)ncn1,train,5,0,1,144107 +neg,NEG-C011794,Cc1cc(SCc2sc(-c3ccc(C(F)(F)F)c(F)c3)nc2C)ccc1OCC(=O)O,train,8,0,1,304116 +neg,NEG-C011795,Cc1cc(SCc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O,train,8,0,1,305141 +neg,NEG-C011797,Cc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc(N3CCOCC3)cc(=O)n2c1,train,8,0,1,490456 +neg,NEG-C011798,Cc1cc([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](CC(=O)O)c2ccccc2)C(C)C)on1,train,8,0,1,358925 +neg,NEG-C011800,Cc1cc([N+](=O)[O-])ccc1NS(=O)(=O)c1cc(Cl)ccc1Cl,train,8,0,1,35741 +neg,NEG-C011803,Cc1cc2c(=O)n(C)c(SCc3nc4ccccc4[nH]3)nc2s1,train,5,0,1,121735 +neg,NEG-C011804,Cc1cc2c(=O)n(CC(=O)Nc3cc(Cl)ccc3C)ccc2s1,train,5,0,1,161120 +neg,NEG-C011805,Cc1cc2c(C(C)C)c(O)c(O)c(C=O)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=O)c2c1O,train,27,0,1,405768 +neg,NEG-C011807,Cc1cc2c(C)cc(O)cc2c(=O)o1,train,6,0,1,10966 +neg,NEG-C011809,Cc1cc2c(F)c(Oc3ncnn4cc(OC[C@@H](C)OC(=O)[C@H](C)N)c(C)c34)ccc2[nH]1,train,4,0,1,545344 +neg,NEG-C011810,Cc1cc2c(N3CC4CN(c5cc(=O)n(C)c(=O)[nH]5)CC4C3)nccn2n1,train,4,0,1,530734 +neg,NEG-C011811,Cc1cc2c(N3CCCC3C(=O)O)ncnc2s1,train,8,0,1,25513 +neg,NEG-C011813,Cc1cc2c(NC3CN(c4cc(C(F)(F)F)ccn4)C3)nccn2n1,train,13,0,2,123325 +neg,NEG-C011814,Cc1cc2c(SCC(=O)Nc3ccc(F)cc3)ncnc2s1,train,10,0,2,83804 +neg,NEG-C011815,Cc1cc2c(c(O)c1C(=O)O)C(=O)c1c(O)cc(O)cc1C2=O,train,8,0,1,116087 +neg,NEG-C011816,Cc1cc2c(cc1C(=O)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C,train,1,0,1,547397 +neg,NEG-C011817,Cc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1ccc(Oc3cccnc3C)nc1)CC2,train,8,0,1,330165 +neg,NEG-C011818,Cc1cc2c(cc1C)C(C(=O)NS(=O)(=O)c1cc(Br)cc(C#N)c1)CO2,train,8,0,1,201154 +neg,NEG-C011819,Cc1cc2c(cc1C)C(C(=O)O)CO2,train,5,0,1,504276 +neg,NEG-C011820,Cc1cc2c(cc1C)OC(C(=O)N1CCCC(C(=O)O)C1)C2,train,8,0,1,185543 +neg,NEG-C011821,Cc1cc2c(cc1CC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1Cl)OCO2,train,13,0,1,201409 +neg,NEG-C011823,Cc1cc2c(cc1Cl)N(C(=O)Nc1ccc(Oc3cccnc3C)nc1)CC2,train,9,0,1,541376 +neg,NEG-C011824,Cc1cc2c(cc1Cl)Nc1cc(-c3ccccc3)nnc1N2C,train,9,0,1,201475 +neg,NEG-C011825,Cc1cc2c(cc1NC(=O)C(C)(C)Oc1ccc(Cl)cc1)N(C)S(=O)(=O)N2C,train,5,0,1,258094 +neg,NEG-C011826,Cc1cc2c(cc1NC(=O)C1CC=CCC1C(=O)O)OCO2,train,8,0,1,132885 +neg,NEG-C011828,Cc1cc2c(cc1NC(=O)Cc1ccccc1)N(C)S(=O)(=O)N2C,train,8,0,1,176087 +neg,NEG-C011829,Cc1cc2c(cc1NC(=O)NC1CCCC1)N(C)S(=O)(=O)N2C,train,8,0,1,111178 +neg,NEG-C011831,Cc1cc2c(cc1S(=O)(=O)N1CCCC1C(=O)N1CCCCCC1)OC(C)C(=O)N2,train,4,0,1,543834 +neg,NEG-C011832,Cc1cc2c(cc1S(=O)(=O)N1CCCC1C(=O)N1CCc3ccccc31)OCC(=O)N2,train,8,0,1,336418 +neg,NEG-C011833,Cc1cc2c(cc1S(=O)(=O)N1CCCc3cc(Br)ccc31)NC(=O)CO2,train,5,0,1,205522 +neg,NEG-C011835,Cc1cc2cc(C(=O)c3cnn(-c4cnc(Oc5c(F)cccc5F)cc4C)c3N)[nH]c2cc1NS(C)(=O)=O,train,5,0,1,383577 +neg,NEG-C011836,Cc1cc2cc(CNC(=O)CCCc3ccccc3)ccc2[nH]1,train,5,0,1,286730 +neg,NEG-C011840,Cc1cc2cc(CNC(=O)c3cnn4c3OCCC4)ccc2[nH]1,train,4,0,1,172047 +neg,NEG-C011841,Cc1cc2cc(Nc3ccnc(Nc4ccc5[nH]c(C)cc5c4)n3)ccc2[nH]1,train,1,0,1,544865 +neg,NEG-C011842,Cc1cc2cc(O)cc(O)c2c(=O)o1,train,8,0,1,8694 +neg,NEG-C011844,Cc1cc2ccccc2n1CC(=O)N1CCC(C(=O)O)(C(F)(F)F)C1,train,5,0,1,166585 +neg,NEG-C011847,Cc1cc2ccccc2n1CC(=O)O,train,5,0,1,447839 +neg,NEG-C011848,Cc1cc2n(CCNC(=O)COc3ccc(Cl)cc3)ccn2n1,train,7,0,1,129854 +neg,NEG-C011850,Cc1cc2n(n1)SC(Nc1cc(Cl)ccc1Cl)N2,train,13,0,2,10173 +neg,NEG-C011851,Cc1cc2nc(C(=O)O)cc(C(F)(F)F)n2n1,train,8,0,1,444072 +neg,NEG-C011852,Cc1cc2nc(C)c(CCC(=O)O)c(C)n2n1,train,8,0,1,27605 +neg,NEG-C011854,Cc1cc2nc(NS(=O)(=O)c3ccc(Cl)cc3)[nH]c2cc1C,train,8,0,1,86847 +neg,NEG-C011856,Cc1cc2nc(SCC(=O)N3CCc4ccccc43)[nH]c2cc1C,train,5,0,1,249841 +neg,NEG-C011860,Cc1cc2nc3c(=O)n(Cc4ccccc4)c(=O)nc-3[nH]c2cc1N,train,13,0,2,202365 +neg,NEG-C011861,Cc1cc2nc3n(c2cc1C)C(CS(=O)(=O)c1ccc(Br)cc1)CS3,train,5,0,1,205502 +neg,NEG-C011862,Cc1cc2ncc(-c3ccc(O)c(O)c3)nc2cc1C,train,6,0,1,461522 +neg,NEG-C011863,Cc1cc2ncc(C(=O)NC(CC(=O)O)c3cccs3)c(C)n2n1,train,8,0,1,128388 +neg,NEG-C011864,Cc1cc2ncc(C(=O)NCC(C)(C)NCC(=O)N3CCC[C@H]3C#N)cn2n1,train,9,0,1,267878 +neg,NEG-C011865,Cc1cc2ncc(C(=O)NCC(C)(O)C(=O)O)c(C)n2n1,train,8,0,1,46108 +neg,NEG-C011866,Cc1cc2ncc(C(=O)O)c(C)n2n1,train,5,0,1,446246 +neg,NEG-C011867,Cc1cc2ncc(CCCNC(=O)Cn3ccc4ccccc43)cn2n1,train,5,0,1,285284 +neg,NEG-C011868,Cc1cc2ncc(NC(=O)c3cccc(Br)c3)cn2n1,train,8,0,1,55946 +neg,NEG-C011871,Cc1cc2ncc3c(n2n1)CCN(C(=O)c1ccc(C(F)(F)F)nc1)C3,train,5,0,1,159315 +neg,NEG-C011872,Cc1cc2nccc(NC(=O)N3CC(C)OC4(CCOCC4)C3)n2n1,train,5,0,1,191351 +neg,NEG-C011873,Cc1cc2nccc(NC(=O)NC3CCN(CC(F)F)CC3)n2n1,train,5,0,1,105414 +neg,NEG-C011875,Cc1cc2nccnc2cc1C(=O)O,train,4,0,1,8017 +neg,NEG-C011876,Cc1cc2ncnc(N3CC(CN(C)S(=O)(=O)C4CC4)C3)c2[nH]1,train,4,0,1,460076 +neg,NEG-C011877,Cc1cc2ncnc(N3CC4CN(Cc5ccccc5)CC4C3)c2[nH]1,train,5,0,1,290076 +neg,NEG-C011878,Cc1cc2occ(C(=O)NC3CC(N(CC(=O)O)CC4CC4)C3)c2cc1C,train,8,0,1,321754 +neg,NEG-C011880,Cc1cc2sc(NC(=O)Cc3ccccc3)nc2cc1Cl,train,4,0,1,118615 +neg,NEG-C011883,Cc1ccc(-c2[nH]nc(NC(=O)c3ccc(NCC4CC4)nc3)c2C)o1,train,5,0,1,257140 +neg,NEG-C011884,Cc1ccc(-c2[nH]ncc2CNS(=O)(=O)c2cccc3nsnc23)cc1C,train,8,0,1,207939 +neg,NEG-C011885,Cc1ccc(-c2c(C#N)c(N)n3c(nc4ccccc43)c2C#N)cc1,train,6,0,1,273791 +neg,NEG-C011887,Cc1ccc(-c2c[nH]cc2C(=O)N2CCC(S(C)(=O)=O)C2)s1,train,5,0,1,99407 +neg,NEG-C011888,Cc1ccc(-c2c[nH]cc2C(=O)NC[C@H](O)C(F)(F)F)s1,train,8,0,1,39811 +neg,NEG-C011889,Cc1ccc(-c2cc(-c3ccco3)c3c(n2)oc2c(=O)nc[nH]c23)cc1,train,4,0,1,273786 +neg,NEG-C011891,Cc1ccc(-c2cc(=O)n(CC(=O)Nc3ccc(C)c(C)c3)[nH]2)cc1,train,8,0,1,284902 +neg,NEG-C011892,Cc1ccc(-c2cc(C(=O)N(C)C3CCN(C(=O)c4cc(C)oc4C)C3)[nH]n2)o1,train,8,0,1,318560 +neg,NEG-C011895,Cc1ccc(-c2cc(C(=O)N/N=C/c3sccc3C)[nH]n2)cc1,train,8,0,1,165422 +neg,NEG-C011896,Cc1ccc(-c2cc(C(=O)N3CCC(S(C)(=O)=O)C3)n[nH]2)o1,train,8,0,1,69326 +neg,NEG-C011898,Cc1ccc(-c2cc(C(=O)NC3CCC(C)CC3)c(C)[nH]2)cc1,train,4,0,1,484439 +neg,NEG-C011899,Cc1ccc(-c2cc(C(=O)NCC3CCCC34NC(=O)NC4=O)c3c(C)noc3n2)cc1,train,7,0,1,352799 +neg,NEG-C011900,Cc1ccc(-c2cc(C(=O)NCc3nncn3-c3ccccc3)c3c(C)noc3n2)cc1,train,8,0,1,362565 +neg,NEG-C011902,Cc1ccc(-c2cc(C(=O)Nc3nnc(CC(C)C)s3)[nH]n2)c(O)c1C,train,4,0,1,222211 +neg,NEG-C011904,Cc1ccc(-c2cc(C(=O)O)on2)cc1,train,4,0,1,21100 +neg,NEG-C011906,Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)n4c(C)nc5ccccc54)c3n2)cc1,train,1,0,1,347804 +neg,NEG-C011907,Cc1ccc(-c2cc(CC(=O)NCCCn3ccnc3)no2)cc1,train,5,0,1,218668 +neg,NEG-C011908,Cc1ccc(-c2cc(CC(=O)NCc3cccnc3)no2)cc1,train,2,0,1,206903 +neg,NEG-C011909,Cc1ccc(-c2cc(CC(=O)Nc3ccc(Cl)cc3)no2)cc1,train,5,0,1,527417 +neg,NEG-C011910,Cc1ccc(-c2cc(NC(=O)C(C)Oc3ccccc3Cl)on2)cc1,train,5,0,1,242824 +neg,NEG-C011911,Cc1ccc(-c2cc3ncc(-c4ccc(Cl)cc4)c(N)n3n2)cc1,train,1,0,1,532579 +neg,NEG-C011913,Cc1ccc(-c2ccc(C(=O)N[C@H]3CC[C@@H](C(N)=O)C3)cc2)nn1,train,4,0,1,218465 +neg,NEG-C011918,Cc1ccc(-c2cccnc2)cc1NC(=O)N1CCOCC1,train,5,0,1,175270 +neg,NEG-C011919,Cc1ccc(-c2csc(C(=O)O)c2-n2cccc2)cc1,train,1,0,1,119681 +neg,NEG-C011920,Cc1ccc(-c2csc(NC(=O)C3CCCCC3C(=O)O)n2)cc1,train,8,0,1,217689 +neg,NEG-C011922,Cc1ccc(-c2csc(NC(=O)c3ccc4c(c3)OCCO4)n2)c(C)c1,train,5,0,1,278008 +neg,NEG-C011923,Cc1ccc(-c2csc(NC(=O)c3ccccc3)n2)c(C)c1,train,4,0,1,527791 +neg,NEG-C011924,Cc1ccc(-c2csc(NC(=O)c3cccnc3Cl)n2)c(C)c1,train,8,0,1,158868 +neg,NEG-C011925,Cc1ccc(-c2csc(NC(=O)c3ccncc3)n2)cc1C,train,8,0,1,162458 +neg,NEG-C011926,Cc1ccc(-c2csc(SCC(=O)Nc3nccs3)n2)cc1,train,5,0,1,86147 +neg,NEG-C011927,Cc1ccc(-c2csc3ncnc(SCCC(=O)O)c23)cc1,train,5,0,1,120987 +neg,NEG-C011928,Cc1ccc(-c2n[nH]c3c2C(c2cccc(O)c2)N(c2ccc(C(=O)O)cc2)C3=O)cc1,train,8,0,1,550077 +neg,NEG-C011930,Cc1ccc(-c2nc(NC(=O)C(C(C)C)N3C(=O)c4ccccc4C3=O)sc2C)cc1,train,8,0,1,364674 +neg,NEG-C011931,Cc1ccc(-c2nc(NC(=O)c3ccc(=O)n(C)c3)sc2C)cc1,train,16,0,1,207090 +neg,NEG-C011932,Cc1ccc(-c2nc(NC(=O)c3sc(C)nc3C)sc2C)cc1,train,5,0,1,168621 +neg,NEG-C011933,Cc1ccc(-c2nc3cc(NC(=O)c4ncn[nH]4)ccc3o2)c(Cl)c1,train,5,0,1,156539 +neg,NEG-C011935,Cc1ccc(-c2nc3cnccn3c2NCCC(=O)NC(C)c2ccccn2)cc1,train,8,0,1,354031 +neg,NEG-C011936,Cc1ccc(-c2nc3cnccn3c2NCCC(=O)NCC2CC2)cc1,train,8,0,1,290248 +neg,NEG-C011937,Cc1ccc(-c2ncc(NC(=O)c3ccc(Cl)s3)cn2)cc1,train,8,0,1,117139 +neg,NEG-C011938,Cc1ccc(-c2ncccc2CNS(=O)(=O)c2ccc(Br)s2)cc1,train,8,0,1,522118 +neg,NEG-C011939,Cc1ccc(-c2ncccc2NC(=O)N2CCCC2CO)s1,train,5,0,1,137864 +neg,NEG-C011940,Cc1ccc(-c2nn3cnnc3s2)cc1NC(=O)c1cccnc1,train,13,0,2,515552 +neg,NEG-C011941,Cc1ccc(-c2nnc(C)c(NCc3ccc4c(c3)OCO4)n2)cc1,train,8,0,1,247055 +neg,NEG-C011942,Cc1ccc(-c2nnc(SCC(=O)Nc3nccs3)n2N)cc1,train,8,0,1,62244 +neg,NEG-C011945,Cc1ccc(-c2nnn(CC(=O)NC3CCCN(c4cccnn4)C3)n2)cc1,train,8,0,1,260799 +neg,NEG-C011946,Cc1ccc(-c2noc(-c3ccc(C(=O)O)cc3)n2)cc1,train,16,0,1,460835 +neg,NEG-C011947,Cc1ccc(-c2noc(-c3cccc(S(=O)(=O)NCc4ccc(C)o4)c3)n2)cc1,train,6,0,1,307381 +neg,NEG-C011948,Cc1ccc(-c2noc(-c3ccccc3NC(=O)C(F)(F)F)n2)cn1,train,4,0,1,116522 +neg,NEG-C011949,Cc1ccc(-c2noc(C(C)n3ccc(C(F)(F)F)n3)n2)c(=O)n1C,train,5,0,1,87567 +neg,NEG-C011951,Cc1ccc(-c2noc(CSc3nc(=O)c(C)c(C)[nH]3)n2)cc1,train,10,0,1,127976 +neg,NEG-C011953,Cc1ccc(-c2oncc2-c2nnnn2-c2ccc(C)cc2)cc1,train,5,0,1,202300 +neg,NEG-C011954,Cc1ccc(-n2[nH]c(C(=O)N3CCC(c4nc(C)no4)CC3)cc2=O)cc1,train,8,0,1,257316 +neg,NEG-C011955,Cc1ccc(-n2[nH]c(C(=O)O)cc2=O)cc1,train,8,0,1,10588 +neg,NEG-C011956,Cc1ccc(-n2[nH]c(C)c(N=Nc3cccc(-c4cccc(-c5nn[nH]n5)c4)c3O)c2=O)cc1C,train,8,0,1,374734 +neg,NEG-C011958,Cc1ccc(-n2[nH]c3c(cnc4ccc(C(=O)NC5CCCCC5)cc43)c2=O)cc1,train,8,0,1,493714 +neg,NEG-C011960,Cc1ccc(-n2c(=O)[nH]c3c(C(=O)NCCN4CCOCC4)cn(C)c3c2=O)cc1,train,6,0,1,320683 +neg,NEG-C011961,Cc1ccc(-n2c(=S)[nH]c3sc4c(c3c2=O)CCCCC4)cc1,train,4,0,1,211214 +neg,NEG-C011962,Cc1ccc(-n2c(N)c(-c3nc4ccccc4[nH]3)sc2=S)cc1,train,13,0,1,160241 +neg,NEG-C011963,Cc1ccc(-n2c3c(c(=O)[nH]c2=O)C(C(F)(F)F)(C(F)(F)F)NC(=O)N3)cc1,train,8,0,1,81176 +neg,NEG-C011964,Cc1ccc(-n2cc(C(=O)O)ccc2=O)cc1C,train,8,0,1,453724 +neg,NEG-C011966,Cc1ccc(-n2cc(O)c(C(=O)O)n2)cc1,train,7,0,1,10617 +neg,NEG-C011967,Cc1ccc(-n2ccnc2)c(C(=O)O)c1,train,5,0,1,503535 +neg,NEG-C011968,Cc1ccc(-n2nc(C(=O)Nc3cccc(C4(C)NC(=O)NC4=O)c3)c3c2CCC3)c(F)c1,train,5,0,1,363615 +neg,NEG-C011969,Cc1ccc(-n2nc(C(=O)O)ccc2=O)cc1Cl,train,5,0,1,34997 +neg,NEG-C011970,Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)NCc2cc(F)ccc2Oc2ccc3c(cnn3CCO)c2)cc1,train,7,0,1,408819 +neg,NEG-C011971,Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)cc2)cc1,train,5,0,1,395627 +neg,NEG-C011972,Cc1ccc(-n2nc(N3CCCC(C(=O)NCc4ccc5c(c4)OCO5)C3)ccc2=O)cc1Cl,train,5,0,1,376483 +neg,NEG-C011975,Cc1ccc(-n2ncc3c(NCc4ccccn4)ncnc32)cc1C,train,2,0,1,247406 +neg,NEG-C011976,Cc1ccc(-n2nnc(CC(=O)O)c2C)cc1,train,4,0,1,25394 +neg,NEG-C011977,Cc1ccc(-n2nnnc2-c2c[nH]c3ccccc3c2=O)cc1,train,8,0,1,465643 +neg,NEG-C011978,Cc1ccc(-n2nnnc2-c2cn[nH]c2-c2ccc(F)cc2)cc1,train,8,0,1,157934 +neg,NEG-C011979,Cc1ccc(-n2nnnc2-c2cnoc2-c2ccc(F)cc2F)cc1,train,8,0,1,156092 +neg,NEG-C011982,Cc1ccc(-n2nnnc2CNC(=O)CCC2CCCC2)cc1,train,8,0,1,190942 +neg,NEG-C011983,Cc1ccc(-n2nnnc2CNC(=O)COc2ccc3ccccc3c2)cc1C,train,8,0,1,333009 +neg,NEG-C011984,Cc1ccc(-n2nnnc2CNC(=O)Cc2ccccc2)cc1C,train,8,0,1,214676 +neg,NEG-C011985,Cc1ccc(-n2nnnc2CNC(=O)NC(C)(C)C)cc1C,train,5,0,1,111326 +neg,NEG-C011988,Cc1ccc(-n2nnnc2SCc2cc(=O)oc3cc(C)ccc23)cc1,train,4,0,1,242062 +neg,NEG-C011991,Cc1ccc(/C=N/NC(=O)c2ccc(C(=O)N/N=C/c3ccc(C)s3)o2)s1,train,8,0,1,204864 +neg,NEG-C011993,Cc1ccc(=O)n(CC2CN(C(=O)c3ccc4cc[nH]c4c3)C2)n1,train,8,0,1,472940 +neg,NEG-C011994,Cc1ccc(=O)n(CC2CN(c3ncnc4cc(C)[nH]c34)C2)n1,train,8,0,1,518303 +neg,NEG-C011996,Cc1ccc(=O)n(CCNC(=O)c2cncc(Br)c2)n1,train,5,0,1,39259 +neg,NEG-C011997,Cc1ccc(C#Cc2ccc(S(=O)(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)s2)cc1,train,8,0,1,362362 +neg,NEG-C011998,Cc1ccc(C#N)c(N2CCCC(NS(=O)(=O)C3CC3)C2)n1,train,5,0,1,106437 +neg,NEG-C011999,Cc1ccc(C(=O)C(C)Oc2cccc(NC(=O)c3ccco3)c2)cc1,train,5,0,1,541615 +neg,NEG-C012000,Cc1ccc(C(=O)CC(C(=O)O)c2c[nH]c3ccccc23)c(C)c1,train,5,0,1,280805 +neg,NEG-C012004,Cc1ccc(C(=O)N(C)c2ccccc2)cc1NC(=O)c1ccc2c(c1)OCO2,train,5,0,1,349216 +neg,NEG-C012006,Cc1ccc(C(=O)N2CC(CC(=O)O)c3ccccc32)o1,train,5,0,1,125211 +neg,NEG-C012007,Cc1ccc(C(=O)N2CC(Oc3cc(C)nc4ncnn34)C2)c(C)c1,train,5,0,1,215000 +neg,NEG-C012008,Cc1ccc(C(=O)N2CCC(C(=O)O)(C(F)(F)F)C2)o1,train,5,0,1,23648 +neg,NEG-C012010,Cc1ccc(C(=O)N2CCC(C)(C(=O)O)C2)cc1F,train,8,0,1,66202 +neg,NEG-C012012,Cc1ccc(C(=O)N2CCC(N=C3NS(=O)(=O)c4ccccc43)CC2)cc1,train,6,0,1,285002 +neg,NEG-C012014,Cc1ccc(C(=O)N2CCC(Nc3ncnn4cccc34)CC2)cc1,train,5,0,1,256835 +neg,NEG-C012015,Cc1ccc(C(=O)N2CCC(c3cc(O)[nH]n3)C2)cc1,train,5,0,1,96048 +neg,NEG-C012016,Cc1ccc(C(=O)N2CCC(c3nc(-c4ccncc4)n[nH]3)CC2)s1,train,5,0,1,215211 +neg,NEG-C012018,Cc1ccc(C(=O)N2CCCC(C(=O)O)C2)cc1,train,8,0,1,69928 +neg,NEG-C012019,Cc1ccc(C(=O)N2CCCC(C)(C(=O)O)C2)nn1,train,8,0,1,46950 +neg,NEG-C012021,Cc1ccc(C(=O)N2CCCCC2C(=O)O)cc1,train,8,0,1,69966 +neg,NEG-C012026,Cc1ccc(C(=O)NC(=S)Nc2ccc3c(c2)C(=O)N(C)C3=O)cc1Cl,train,5,0,1,199849 +neg,NEG-C012028,Cc1ccc(C(=O)NC(Cc2ccccc2)C(=O)Nc2ccc(Br)cc2)cc1,train,5,0,1,349538 +neg,NEG-C012031,Cc1ccc(C(=O)NC2CC2)cc1-n1ncc(C(=O)c2cccc(C#N)c2)c1N,train,8,0,1,489211 +neg,NEG-C012032,Cc1ccc(C(=O)NC2CCC(C(=O)O)C2)cc1Cl,train,6,0,1,65532 +neg,NEG-C012033,Cc1ccc(C(=O)NC2CCC(C(=O)O)C2)cn1,train,8,0,1,45496 +neg,NEG-C012034,Cc1ccc(C(=O)NC2CCN(c3ncnc4c3CCC4)C2)s1,train,5,0,1,181339 +neg,NEG-C012035,Cc1ccc(C(=O)NCC(=O)NCc2ccn(C)n2)cc1,train,4,0,1,99978 +neg,NEG-C012036,Cc1ccc(C(=O)NCC(=O)O)cc1,train,8,0,1,1815 +neg,NEG-C012037,Cc1ccc(C(=O)NCC(=O)O)cc1C,train,8,0,1,14821 +neg,NEG-C012039,Cc1ccc(C(=O)NCC(O)c2cc(-c3ccco3)cs2)c(C)c1,train,5,0,1,250721 +neg,NEG-C012040,Cc1ccc(C(=O)NCC2CC2)cc1NC(=O)c1cnn2c1CCCC2,train,8,0,1,292986 +neg,NEG-C012042,Cc1ccc(C(=O)NCCCNC(=O)Cc2ccccc2)cn1,train,8,0,1,530494 +neg,NEG-C012043,Cc1ccc(C(=O)NCCCNC(=O)c2cccc3ccccc23)cn1,train,1,0,1,311043 +neg,NEG-C012046,Cc1ccc(C(=O)NCCCNC(=O)c2sc3cc(Cl)ccc3c2Cl)cn1,train,5,0,1,242488 +neg,NEG-C012047,Cc1ccc(C(=O)NCCCNc2cc(=O)oc3ccccc23)cn1,train,8,0,1,533580 +neg,NEG-C012050,Cc1ccc(C(=O)NCCNC(=O)c2cccs2)cc1C,train,8,0,1,134612 +neg,NEG-C012051,Cc1ccc(C(=O)NCCNS(=O)(=O)c2ccccc2)cn1,train,8,0,1,96748 +neg,NEG-C012052,Cc1ccc(C(=O)NCc2cncc(-c3cccs3)c2)s1,train,8,0,1,121321 +neg,NEG-C012053,Cc1ccc(C(=O)NNC(=O)c2ccoc2C)cc1Br,train,5,0,1,58585 +neg,NEG-C012055,Cc1ccc(C(=O)N[C@H]2c3ccccc3C[C@H]2O)cn1,train,5,0,1,516813 +neg,NEG-C012056,Cc1ccc(C(=O)Nc2c(C(=O)N(C)C)cnn2-c2ccccc2)cc1,train,6,0,1,283107 +neg,NEG-C012057,Cc1ccc(C(=O)Nc2ccc(C(=O)NCCNC(=O)c3ccccc3Cl)cc2)cc1,train,8,0,1,363435 +neg,NEG-C012058,Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2[nH]ncc2c1,train,25,0,1,401963 +neg,NEG-C012059,Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12,train,21,0,1,401951 +neg,NEG-C012060,Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2ccnn2c1,train,5,0,1,401958 +neg,NEG-C012061,Cc1ccc(C(=O)Nc2ccc(Oc3cc4cnn(C)c4cc3-c3cn[nH]c3)c(F)c2)c(=O)n1-c1ccc(F)cc1,train,5,0,1,404922 +neg,NEG-C012062,Cc1ccc(C(=O)Nc2ccc(Oc3ccnc4cc(Cl)ccc34)c(F)c2)c(=O)[nH]1,train,5,0,1,328004 +neg,NEG-C012063,Cc1ccc(C(=O)Nc2cccc(-c3cn4ccsc4n3)c2)cc1C,train,4,0,1,481555 +neg,NEG-C012064,Cc1ccc(C(=O)Nc2cccc(C(=O)OCC(=O)c3cccs3)c2)cc1,train,8,0,1,304699 +neg,NEG-C012065,Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1ccc2c(-c3cnn(C4CC4)c3)n[nH]c2c1,train,4,0,1,397532 +neg,NEG-C012066,Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1ccc2nc(NCCN3CCOCC3)ncc2c1,train,5,0,1,553307 +neg,NEG-C012067,Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C,train,8,0,1,383305 +neg,NEG-C012068,Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12,train,5,0,1,383297 +neg,NEG-C012069,Cc1ccc(C(=O)Nc2cccc(C(O)c3ccccc3)c2)cc1,train,8,0,1,307573 +neg,NEG-C012070,Cc1ccc(C(=O)Nc2cccc(CNC(=O)N3CCOC(C(N)=O)C3)c2)cc1,train,8,0,1,318568 +neg,NEG-C012072,Cc1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc(C)o2)o1,train,5,0,1,204407 +neg,NEG-C012073,Cc1ccc(C(=O)Nc2cnc(-c3cccc(Cl)c3)nc2)s1,train,8,0,1,117147 +neg,NEG-C012076,Cc1ccc(C(=O)Nc2nccs2)cc1S(=O)(=O)N1CCCC1,train,6,0,1,458331 +neg,NEG-C012077,Cc1ccc(C(=O)Nc2nnc(CC(=O)N/N=C/c3ccc(Cl)cc3)s2)cc1,train,8,0,1,240988 +neg,NEG-C012079,Cc1ccc(C(=O)Nc2sc3c(c2C#N)CCC(C)C3)o1,train,4,0,1,126925 +neg,NEG-C012080,Cc1ccc(C(=O)Nc2scc(-c3cccs3)c2C(N)=O)o1,train,5,0,1,84107 +neg,NEG-C012081,Cc1ccc(C(=O)O)c(=O)[nH]1,train,5,0,1,433357 +neg,NEG-C012082,Cc1ccc(C(=O)O)cc1NC(=O)C1(C#N)CCCC1,train,8,0,1,513340 +neg,NEG-C012083,Cc1ccc(C(=O)O)cc1NC(=O)C1CCC1,train,8,0,1,44124 +neg,NEG-C012084,Cc1ccc(C(=O)O)cc1NC(=O)COCC1CC1,train,5,0,1,70263 +neg,NEG-C012085,Cc1ccc(C(=O)O)cc1NC(=O)NC(C)(C)C,train,8,0,1,48850 +neg,NEG-C012086,Cc1ccc(C(=O)O)cc1NC(=O)c1ccco1,train,8,0,1,506795 +neg,NEG-C012088,Cc1ccc(C(=O)O)cc1Nc1nccc(-c2cccnc2)n1,train,4,0,1,159989 +neg,NEG-C012089,Cc1ccc(C(=O)O)cc1S(=O)(=O)N(C)Cc1cccs1,train,8,0,1,64972 +neg,NEG-C012090,Cc1ccc(C(=O)O)cc1S(=O)(=O)N1CCCCC1,train,8,0,1,48040 +neg,NEG-C012091,Cc1ccc(C(=O)OCC(=O)Nc2ccc(C)c(F)c2)s1,train,4,0,1,87787 +neg,NEG-C012092,Cc1ccc(C(=O)c2cc(O)c(O)c([N+](=O)[O-])c2)cc1,train,16,0,1,56908 +neg,NEG-C012093,Cc1ccc(C(=O)c2coc3c2cc(O)c2ccccc23)cc1,train,3,0,1,274166 +neg,NEG-C012094,Cc1ccc(C(=O)c2sc(NCc3ccccc3)nc2N)cc1,train,6,0,1,207743 +neg,NEG-C012095,Cc1ccc(C(C)(C)C(=O)N2CCC(c3nc(N(C)C)n[nH]3)CC2)cc1,train,4,0,1,300323 +neg,NEG-C012096,Cc1ccc(C(C)(C)C)cc1S(=O)(=O)Nc1cnoc1C,train,8,0,1,459511 +neg,NEG-C012098,Cc1ccc(C(C)C)c(OC(C)C(=O)Nc2ccnn2Cc2ccccc2)c1,train,5,0,1,492859 +neg,NEG-C012099,Cc1ccc(C(C)C)c(OCC(=O)N/N=C2\CC(=O)CC(C)(C)C2)c1,train,8,0,1,298847 +neg,NEG-C012101,Cc1ccc(C(C)C)c(OCC(=O)NNC(=O)c2cc(C)[nH]n2)c1,train,8,0,1,188591 +neg,NEG-C012102,Cc1ccc(C(C)C)c(OCC(=O)NNC2=C(C(=O)C(F)(F)F)CCC2)c1,train,5,0,1,480154 +neg,NEG-C012105,Cc1ccc(C(C)C)c(OCCSc2nc3ncnc(N)c3[nH]2)c1,train,5,0,1,184907 +neg,NEG-C012107,Cc1ccc(C(C)NC(=O)c2ccc(-c3cccnc3)nc2)c(C)c1,train,4,0,1,310895 +neg,NEG-C012108,Cc1ccc(C(CC(=O)N2CCOCC2)c2ccccc2)c(O)c1,train,5,0,1,291097 +neg,NEG-C012109,Cc1ccc(C(CNC(=O)Nc2cccs2)OCCO)cc1,train,6,0,1,142575 +neg,NEG-C012112,Cc1ccc(C(CNc2ncnc3ncccc23)N(C)C)cc1,train,6,0,1,474772 +neg,NEG-C012114,Cc1ccc(C(F)(F)F)cc1NC(=O)N1CCC(C(=O)O)C1,train,5,0,1,509721 +neg,NEG-C012115,Cc1ccc(C(N)=O)cc1NC(=O)c1cnn(C(C)C)c1,train,8,0,1,99995 +neg,NEG-C012116,Cc1ccc(C(O)(C(=O)N/N=C/c2ccco2)c2ccc(C)cc2)cc1,train,5,0,1,308551 +neg,NEG-C012118,Cc1ccc(C(O)=C2C(=O)C(=O)N(Cc3ccco3)C2c2cccs2)cc1,train,8,0,1,304691 +neg,NEG-C012119,Cc1ccc(C(O)C(=O)O)s1,train,4,0,1,434031 +neg,NEG-C012120,Cc1ccc(C(O)CNC(=O)C2(c3ccccc3)CCOCC2)o1,train,5,0,1,263415 +neg,NEG-C012121,Cc1ccc(C(c2sc3ncnn3c2O)N2CCCC2)o1,train,8,0,1,67057 +neg,NEG-C012122,Cc1ccc(C)c(-c2cc(C(=O)NC3CCN(c4nc(C)nc5c4CCCC5)CC3)[nH]n2)c1,train,8,0,1,388292 +neg,NEG-C012123,Cc1ccc(C)c(-c2csc(NC(=O)c3cccs3)n2)c1,train,6,0,1,121349 +neg,NEG-C012124,Cc1ccc(C)c(-c2nnc(NC(=O)Cc3ccc(F)cc3)o2)c1,train,8,0,1,472162 +neg,NEG-C012126,Cc1ccc(C)c(C(=O)Nc2ccc(-n3ccnc3C)nc2)c1,train,8,0,1,211305 +neg,NEG-C012127,Cc1ccc(C)c(C(=O)Nc2cnc(-n3nc(C)cc3C)nc2)c1,train,11,0,2,214570 +neg,NEG-C012128,Cc1ccc(C)c(C2CCCN2C(=O)Nc2cnns2)c1,train,8,0,1,101105 +neg,NEG-C012129,Cc1ccc(C)c(CNS(=O)(=O)c2cc(-c3csc(C)n3)sc2C)c1,train,5,0,1,217293 +neg,NEG-C012131,Cc1ccc(C)c(Cn2nnc(C(=O)Nc3cccc(C)c3C)c2N)c1,train,5,0,1,290213 +neg,NEG-C012132,Cc1ccc(C)c(N(CC(=O)Nc2cccnc2)S(C)(=O)=O)c1,train,16,0,2,138848 +neg,NEG-C012134,Cc1ccc(C)c(N2CCN(c3nc(=O)c(C)c(C)[nH]3)CC2)c1,train,4,0,1,476162 +neg,NEG-C012135,Cc1ccc(C)c(NC(=O)C(C)N2C(=O)C3C4C=CC(C4)C3C2=O)c1,train,4,0,1,483258 +neg,NEG-C012137,Cc1ccc(C)c(NC(=O)CC(NCCc2ccccc2)C(=O)O)c1,train,5,0,1,483871 +neg,NEG-C012140,Cc1ccc(C)c(NC(=O)CSc2ncnc3nc(C)ncc23)c1,train,8,0,1,169260 +neg,NEG-C012141,Cc1ccc(C)c(NC(=O)Cn2[nH]c(-c3ccc(F)cc3)cc2=O)c1,train,8,0,1,245689 +neg,NEG-C012143,Cc1ccc(C)c(NC(=O)Cn2cnc3ccccc3c2=O)c1,train,5,0,1,206760 +neg,NEG-C012145,Cc1ccc(C)c(NC(=S)NCCc2ccc(F)cc2)c1,train,9,0,1,174850 +neg,NEG-C012146,Cc1ccc(C)c(NC(=S)NNC(=O)c2csc(C)c2C)c1,train,13,0,2,463000 +neg,NEG-C012148,Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC3=NS(=O)(=O)c4ccccc43)cc2)c1,train,8,0,1,486032 +neg,NEG-C012149,Cc1ccc(C)c(OC(C)C(=O)Nc2ccc(-c3csc4nc(C)cc(=O)n34)cc2)c1,train,5,0,1,364669 +neg,NEG-C012150,Cc1ccc(C)c(OCC(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)c1,train,5,0,1,542174 +neg,NEG-C012151,Cc1ccc(C)c(OCC(=O)NC2CCCCC2NC(=O)COc2cc(C)ccc2C)c1,train,5,0,1,551578 +neg,NEG-C012152,Cc1ccc(C)c(OCC(=O)NNC(=S)Nc2ccccc2)c1,train,8,0,1,524063 +neg,NEG-C012153,Cc1ccc(C)c(OCc2ccc(C(=O)Nc3ccncc3)o2)c1,train,8,0,1,246299 +neg,NEG-C012154,Cc1ccc(C)c(Oc2ccc(CN3C(=O)CNC3=O)cn2)c1,train,1,0,1,167541 +neg,NEG-C012155,Cc1ccc(C)c(S(=O)(=O)N2CC(c3nc4ccccc4[nH]3)C2)c1,train,8,0,1,213441 +neg,NEG-C012157,Cc1ccc(C)c(S(=O)(=O)NC2(C(=O)O)CCCCC2)c1,train,16,0,2,109619 +neg,NEG-C012158,Cc1ccc(C)c(S(=O)(=O)NC2CCCC(OC(=O)Nc3ccccc3)C2)c1,train,7,0,1,488169 +neg,NEG-C012159,Cc1ccc(C)c(S(=O)(=O)NCC(=O)N2CCN(c3ccccc3)CC2)c1,train,3,0,1,295106 +neg,NEG-C012160,Cc1ccc(C)c(S(=O)(=O)NCC(=O)NCCc2ccccc2)c1,train,8,0,1,224663 +neg,NEG-C012163,Cc1ccc(C)c(S(=O)(=O)NCc2ccc(-c3ccco3)nc2)c1,train,4,0,1,210475 +neg,NEG-C012164,Cc1ccc(C)c(S(=O)(=O)Nc2ccc(N3CCCCS3(=O)=O)cc2)c1,train,8,0,1,224908 +neg,NEG-C012165,Cc1ccc(C)c(S(=O)(=O)Nc2ccc(S(=O)(=O)NC3CCCCC3)cc2)c1,train,6,0,1,296724 +neg,NEG-C012166,Cc1ccc(C)c(S(=O)(=O)Nc2ccc3c(c2)CCCN3C(=O)c2ccccc2)c1,train,6,0,1,365421 +neg,NEG-C012167,Cc1ccc(C)c(S(=O)(=O)Nc2ccccc2C(=O)O)c1,train,8,0,1,91684 +neg,NEG-C012171,Cc1ccc(C)n1CC(=O)Nc1ccc(Cn2cncn2)cc1,train,4,0,1,176913 +neg,NEG-C012172,Cc1ccc(C)n1CC(=O)Nc1nc(-c2ccccn2)cs1,train,5,0,1,128575 +neg,NEG-C012173,Cc1ccc(C2(C(=O)O)CCOCC2)cc1C,train,4,0,1,72712 +neg,NEG-C012174,Cc1ccc(C2(CNc3nc4[nH]ncc4c(=O)[nH]3)CCCC2)c(C)c1,train,8,0,1,262711 +neg,NEG-C012175,Cc1ccc(C23CC4CC(CC(C(=O)N5CCC6(CC5)NC(=O)N(C)C6=O)(C4)C2)C3)cc1C,train,5,0,1,395585 +neg,NEG-C012177,Cc1ccc(C2C=NN(c3ccc(Br)cc3)C2=O)cc1,train,11,0,1,515584 +neg,NEG-C012178,Cc1ccc(C2CC2C(=O)NNC(=S)NCc2ccccc2)cc1,train,8,0,1,256664 +neg,NEG-C012180,Cc1ccc(C2CCN(c3nnc(C(C)NS(C)(=O)=O)n3C)C2)cc1,train,5,0,1,471209 +neg,NEG-C012183,Cc1ccc(C2Nc3ccccc3NC3=C2C(=O)OC(C)C3)cc1,train,8,0,1,282241 +neg,NEG-C012185,Cc1ccc(CC(=O)N2CCC3(CC2)CC3C(=O)O)o1,train,5,0,1,104780 +neg,NEG-C012186,Cc1ccc(CC(=O)N2CCCC(c3n[nH]c(=O)[nH]3)C2)cc1O,train,8,0,1,143595 +neg,NEG-C012187,Cc1ccc(CC(=O)N2CCN(C(=O)C3CC3C(=O)O)CC2)cc1,train,8,0,1,224775 +neg,NEG-C012189,Cc1ccc(CC(=O)NC2CCCN(c3nc(C)cc(=O)[nH]3)C2)cc1,train,5,0,1,264889 +neg,NEG-C012190,Cc1ccc(CC(=O)Nc2cc(-c3ccc(C)s3)no2)cc1,train,5,0,1,164490 +neg,NEG-C012191,Cc1ccc(CC(=O)Nc2cccc(-n3ccc(C(=O)O)n3)c2)o1,train,24,0,1,522300 +neg,NEG-C012192,Cc1ccc(CC(=O)Nc2cccc(N3CCCS3(=O)=O)c2)cn1,train,8,0,1,175889 +neg,NEG-C012194,Cc1ccc(CC(=O)Nc2nc3c(s2)C(=O)CC(C)(C)C3)c(C)c1,train,13,0,2,534719 +neg,NEG-C012195,Cc1ccc(CC(=O)Nc2nnc(Cc3ccc(F)cc3)o2)cc1,train,5,0,1,472183 +neg,NEG-C012196,Cc1ccc(CC(C)NC(=O)N2CCS(=O)(=O)CC2)s1,train,5,0,1,51124 +neg,NEG-C012197,Cc1ccc(CC(NC(=O)OC(C)(C)C)C(=O)O)cc1,train,5,0,1,109539 +neg,NEG-C012198,Cc1ccc(CC(NC(=O)c2n[nH]c3c2CCC3)c2ccccn2)cc1,train,5,0,1,313429 +neg,NEG-C012200,Cc1ccc(CCC(=O)NCc2ccnc(-c3cccs3)c2)cc1F,train,3,0,1,538011 +neg,NEG-C012201,Cc1ccc(CCCO)c(NCc2ccc3nc(NCCCN4CCOCC4)n(Cc4nc(C)ccc4O)c3c2)c1,train,5,0,1,411238 +neg,NEG-C012202,Cc1ccc(CCNC(=O)Cn2c(C)nc3onc(C)c3c2=O)cc1,train,5,0,1,219053 +neg,NEG-C012205,Cc1ccc(CN(Cc2ccc(-c3ccccc3S(=O)(=O)NC#N)cc2)C(=O)c2ccccc2Cl)cc1,train,4,0,1,401665 +neg,NEG-C012207,Cc1ccc(CN2CC(C(=O)CNc3ccc(F)cc3)CC2=O)cc1,train,8,0,1,284424 +neg,NEG-C012210,Cc1ccc(CN2CCNCC2)cc1NC(=O)CNc1ccc(F)c(F)c1,train,5,0,1,291802 +neg,NEG-C012213,Cc1ccc(CNC(=O)C2(C(C)C)COC2)cc1S(C)(=O)=O,train,5,0,1,152042 +neg,NEG-C012214,Cc1ccc(CNC(=O)C2(C)CCN(C(=O)Nc3ccc(C)c(F)c3)CC2)cc1,train,8,0,1,357494 +neg,NEG-C012215,Cc1ccc(CNC(=O)CCC2CCCN(C(=O)Nc3ccc(Cl)cc3)C2)o1,train,5,0,1,321263 +neg,NEG-C012216,Cc1ccc(CNC(=O)CCSCc2c[nH]c3ccccc23)o1,train,5,0,1,217103 +neg,NEG-C012217,Cc1ccc(CNC(=O)CCc2nnc3c4cc(-c5ccc(C)c(C)c5)nn4ccn23)o1,train,10,0,2,493742 +neg,NEG-C012218,Cc1ccc(CNC(=O)CN2C(=O)NC3(CCCCC3C)C2=O)cc1,train,7,0,1,267178 +neg,NEG-C012220,Cc1ccc(CNC(=O)CSc2ccc(-c3ccncc3)nn2)cc1,train,5,0,1,247328 +neg,NEG-C012221,Cc1ccc(CNC(=O)Cc2nnc(-c3cnccn3)o2)cc1C,train,5,0,1,168822 +neg,NEG-C012223,Cc1ccc(CNC(=O)[C@H]2CCO[C@@H]2c2ccncc2)cc1F,train,5,0,1,213046 +neg,NEG-C012224,Cc1ccc(CNC(=O)c2c(C)sc3ncnc(N4CCCCC4)c23)cc1,train,5,0,1,318758 +neg,NEG-C012225,Cc1ccc(CNC(=O)c2ccc(-c3cncnc3)nc2)cc1C,train,5,0,1,246839 +neg,NEG-C012226,Cc1ccc(CNC(=O)c2ccc(-n3ccnc3SCC(=O)NC(C)(C)C)cc2)cc1,train,8,0,1,368908 +neg,NEG-C012227,Cc1ccc(CNS(=O)(=O)c2ccc(-c3n[nH]c(C)c3C)o2)o1,train,8,0,1,458397 +neg,NEG-C012228,Cc1ccc(CNS(=O)(=O)c2ccc3c(c2)C(=O)N(C)c2ncccc2O3)cc1C,train,8,0,1,332893 +neg,NEG-C012229,Cc1ccc(CNc2ncnc3ccc(-c4ccc(CO)o4)cc23)o1,train,8,0,1,243691 +neg,NEG-C012230,Cc1ccc(CNn2cnnc2SCC(=O)NC(C)(C)C)cc1,train,5,0,1,151753 +neg,NEG-C012231,Cc1ccc(COc2ccc(Cl)cc2CNc2nn[nH]n2)cc1,train,8,0,1,125838 +neg,NEG-C012235,Cc1ccc(CSC2=Nc3ccccc3C3=NC(CC(=O)NCc4cccs4)C(=O)N23)c(C)c1,train,5,0,1,550904 +neg,NEG-C012236,Cc1ccc(CSCC(=O)N/N=C/c2sccc2C)cc1,train,5,0,1,135351 +neg,NEG-C012237,Cc1ccc(CSc2nc3[nH]c(O)cc(=O)c3s2)cc1,train,5,0,1,58063 +neg,NEG-C012242,Cc1ccc(Cc2n[nH]c(N(C)c3ccccc3)nc2=O)cc1,train,5,0,1,211399 +neg,NEG-C012243,Cc1ccc(Cc2n[nH]c(Nc3ccccc3F)nc2=O)cc1,train,5,0,1,161992 +neg,NEG-C012244,Cc1ccc(Cl)c(Nc2ccccc2C(=O)O)c1Cl,train,8,0,1,56110 +neg,NEG-C012245,Cc1ccc(Cl)c(OC(C)C(=O)NC2CCS(=O)(=O)CC2)c1,train,8,0,1,105346 +neg,NEG-C012246,Cc1ccc(Cl)c(S(=O)(=O)NC(=O)C(C)C)c1Cl,train,6,0,1,14010 +neg,NEG-C012248,Cc1ccc(Cl)c2c1NC(=O)C2(O)CC(=O)c1ccco1,train,3,0,1,512082 +neg,NEG-C012250,Cc1ccc(Cl)cc1N1CC(C(=O)O)CC1=O,train,8,0,1,449269 +neg,NEG-C012251,Cc1ccc(Cl)cc1N1CCC(CNC(=O)c2c[nH]c3ncccc23)C1,train,5,0,1,284129 +neg,NEG-C012253,Cc1ccc(Cl)cc1NC(=O)C(=O)/C=C(\O)c1ccc(F)cc1,train,5,0,1,157277 +neg,NEG-C012254,Cc1ccc(Cl)cc1NC(=O)CN(C)S(=O)(=O)c1c[nH]c(C(=O)N2CCCC2)c1,train,5,0,1,535088 +neg,NEG-C012256,Cc1ccc(Cl)cc1NC(=O)Cn1cnc2nc(N3CCCCC3)sc2c1=O,train,5,0,1,533876 +neg,NEG-C012257,Cc1ccc(Cl)cc1NC(=O)N1CCC(CC(=O)N2CCCC2)CC1,train,5,0,1,268126 +neg,NEG-C012259,Cc1ccc(Cl)cc1NC(=O)c1cc(S(=O)(=O)N2CCCC2)c(C)o1,train,8,0,1,468381 +neg,NEG-C012260,Cc1ccc(Cl)cc1NC(=O)c1cc2ccc(O)cc2oc1=O,train,13,0,2,156612 +neg,NEG-C012261,Cc1ccc(Cl)cc1NC(=O)c1cc2n(n1)CCN(C)S2(=O)=O,train,5,0,1,63229 +neg,NEG-C012263,Cc1ccc(Cl)cc1NC(=O)c1ccc(OC2CCOCC2)nc1,train,6,0,1,212463 +neg,NEG-C012265,Cc1ccc(Cl)cc1NC(=O)c1nnn(Cc2cccc(Br)c2)c1N,train,3,0,1,160860 +neg,NEG-C012267,Cc1ccc(Cl)cc1NS(=O)(=O)N1CCC(C)CC1,train,5,0,1,49849 +neg,NEG-C012268,Cc1ccc(Cl)cc1NS(=O)(=O)N1CCCCCC1,train,5,0,1,49854 +neg,NEG-C012269,Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc2onc(C(=O)N3CCCC3)c2c1,train,5,0,1,478367 +neg,NEG-C012270,Cc1ccc(Cl)cc1S(=O)(=O)N(C)[C@@H](C)C(=O)O,train,8,0,1,15527 +neg,NEG-C012271,Cc1ccc(Cl)cc1S(=O)(=O)N1CCCC(CCC(=O)O)C1,train,8,0,1,105364 +neg,NEG-C012276,Cc1ccc(F)c(C(=O)NCC(C)(O)C(=O)O)c1,train,8,0,1,26628 +neg,NEG-C012280,Cc1ccc(F)c(NS(=O)(=O)c2ccsc2)c1C(=O)O,train,8,0,1,21912 +neg,NEG-C012281,Cc1ccc(F)c(OCC(=O)O)c1,train,5,0,1,446202 +neg,NEG-C012282,Cc1ccc(F)cc1C(=O)NC1CCC(C(=O)O)C1,train,5,0,1,66171 +neg,NEG-C012283,Cc1ccc(F)cc1C(=O)NCc1ccc(-n2ccnc2)c(F)c1,train,8,0,1,471953 +neg,NEG-C012284,Cc1ccc(F)cc1C(=O)Nc1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)c(Cl)c1,train,7,0,1,390674 +neg,NEG-C012286,Cc1ccc(F)cc1NC(=O)C1CCCN1C(=O)Cc1ccccc1,train,8,0,1,284411 +neg,NEG-C012287,Cc1ccc(F)cc1NC(=O)CS(=O)(=O)c1cccs1,train,16,0,2,38380 +neg,NEG-C012288,Cc1ccc(F)cc1S(=O)(=O)N(CC(=O)O)CC1CC1,train,8,0,1,45303 +neg,NEG-C012290,Cc1ccc(N(CC(=O)NCc2ccncc2)S(C)(=O)=O)cc1,train,5,0,1,138882 +neg,NEG-C012291,Cc1ccc(N(CC2=NCCN2)c2cccc(O)c2)cc1,train,12,0,1,175241 +neg,NEG-C012292,Cc1ccc(N(Cc2ccc(C(=O)NCc3ccco3)cc2)S(C)(=O)=O)cc1C,train,5,0,1,545414 +neg,NEG-C012293,Cc1ccc(N2C(=O)C3N=NN(c4ccc(F)cc4)C3C2=O)cc1C,train,5,0,1,472031 +neg,NEG-C012295,Cc1ccc(N2C(=O)CCSC23C(=O)Nc2ccccc23)cc1,train,10,0,1,203897 +neg,NEG-C012296,Cc1ccc(N2C(=O)Nc3ccccc3S2(=O)=O)cc1Cl,train,8,0,1,56222 +neg,NEG-C012297,Cc1ccc(N2CC(C(=O)N/N=C/c3ccc(Br)cc3)CC2=O)c(C)c1,train,5,0,1,281102 +neg,NEG-C012299,Cc1ccc(N2CC(C(=O)NCc3cc(-c4ccc(F)cc4F)on3)CC2=O)cc1,train,5,0,1,330085 +neg,NEG-C012301,Cc1ccc(N2CC(C(=O)Nc3c4c(nn3C)CCC4)CC2=O)cc1,train,8,0,1,260003 +neg,NEG-C012302,Cc1ccc(N2CC(C(=O)Nc3nccs3)CC2=O)c(C)c1,train,8,0,1,517427 +neg,NEG-C012303,Cc1ccc(N2CC(C(=O)Nc3nncs3)CC2=O)cc1,train,8,0,1,61908 +neg,NEG-C012305,Cc1ccc(N2CC(C(=O)O)CC2=O)cc1C,train,8,0,1,44193 +neg,NEG-C012306,Cc1ccc(N2CC(C(=O)O)CC2=O)cc1F,train,8,0,1,23754 +neg,NEG-C012307,Cc1ccc(N2CC(C(=O)O)CCC2=O)cc1C,train,8,0,1,69988 +neg,NEG-C012308,Cc1ccc(N2CC(CNC(=O)Nc3c(F)cccc3F)CC2=O)cc1,train,8,0,1,248541 +neg,NEG-C012310,Cc1ccc(N2CC(CNC(=O)c3c(F)cccc3F)OC2=O)cc1,train,5,0,1,203372 +neg,NEG-C012311,Cc1ccc(N2CC(CNS(=O)(=O)c3ccc4c(c3)CCCC4)CC2=O)cc1,train,8,0,1,340897 +neg,NEG-C012312,Cc1ccc(N2CC(CNS(=O)(=O)c3cccc(C(F)(F)F)c3)CC2=O)cc1,train,8,0,1,478786 +neg,NEG-C012313,Cc1ccc(N2CC(N(C)C(=O)Cc3c[nH]c4ccccc34)C2)nn1,train,8,0,1,256938 +neg,NEG-C012316,Cc1ccc(N2CC(NC(=O)NCc3ccccn3)CC2=O)cc1C,train,5,0,1,259988 +neg,NEG-C012317,Cc1ccc(N2CC(NC(=O)Nc3cccc(C)n3)CC2=O)cc1,train,1,0,1,218646 +neg,NEG-C012318,Cc1ccc(N2CCC(C(=O)O)C2=O)cc1C,train,4,0,1,44106 +neg,NEG-C012319,Cc1ccc(N2CCC(NC(=O)C(C)NC(N)=O)C2=O)cc1,train,5,0,1,106585 +neg,NEG-C012321,Cc1ccc(N2CCC(NC(=O)c3cc(F)cc(F)c3)C2=O)cc1C,train,5,0,1,245086 +neg,NEG-C012322,Cc1ccc(N2CCC(NS(=O)(=O)c3cccc(F)c3)C2=O)cc1,train,10,0,1,166875 +neg,NEG-C012323,Cc1ccc(N2CCCC(C(=O)Nc3ccc(F)cc3F)C2)nn1,train,8,0,1,170591 +neg,NEG-C012324,Cc1ccc(N2CCCC(NC(=O)NCc3cccc(F)c3)C2)nn1,train,5,0,1,224083 +neg,NEG-C012325,Cc1ccc(N2CCCC(NC(=O)c3ccc(-n4c(C)c[nH]c4=O)cc3)C2)nn1,train,2,0,1,318783 +neg,NEG-C012326,Cc1ccc(N2CCCS2(=O)=O)cc1NS(=O)(=O)CCc1ccccc1,train,8,0,1,224900 +neg,NEG-C012328,Cc1ccc(N2CCN(C(=O)CCC(=O)Nc3ccc4[nH]c(=O)[nH]c4n3)CC2=O)cc1,train,8,0,1,314289 +neg,NEG-C012329,Cc1ccc(N2CCN(C(=O)Nc3cc(F)cc(F)c3)CC2)nn1,train,16,0,2,130110 +neg,NEG-C012330,Cc1ccc(N2CCN(CC(=O)NCCCn3ccnc3)C2=O)cc1,train,5,0,1,229304 +neg,NEG-C012331,Cc1ccc(N2N=C(C(=O)O)CCC2=O)cc1Cl,train,5,0,1,22331 +neg,NEG-C012332,Cc1ccc(N=C2SC(CC(=O)O)C(=O)N2C2CCCCC2)cc1,train,8,0,1,224624 +neg,NEG-C012333,Cc1ccc(NC(=O)C(C)Nc2cnn(CC3CCCO3)c2)cc1C,train,5,0,1,268944 +neg,NEG-C012334,Cc1ccc(NC(=O)C(C)Sc2nc3nc(C)cc(C)n3n2)cc1,train,5,0,1,177604 +neg,NEG-C012335,Cc1ccc(NC(=O)C(C)Sc2nnc(C)n2-c2cccc(Cl)c2)cc1,train,5,0,1,248405 +neg,NEG-C012338,Cc1ccc(NC(=O)C2C3CCCC32)cc1C(=O)O,train,8,0,1,97758 +neg,NEG-C012340,Cc1ccc(NC(=O)C2CC(=O)N(CC(C)C)C2)cc1C(=O)O,train,8,0,1,187037 +neg,NEG-C012341,Cc1ccc(NC(=O)C2CC(=O)N(c3ccc(C)cc3C)C2)c(C)c1,train,8,0,1,317508 +neg,NEG-C012342,Cc1ccc(NC(=O)C2CC2c2ccc(Cl)cc2)cc1C(N)=O,train,5,0,1,528368 +neg,NEG-C012343,Cc1ccc(NC(=O)C2CC=CC2)cc1C(=O)O,train,8,0,1,64813 +neg,NEG-C012344,Cc1ccc(NC(=O)C2CCC(C)(C(=O)O)C2(C)C)cc1C,train,8,0,1,476954 +neg,NEG-C012345,Cc1ccc(NC(=O)C2CCC2)cc1C(=O)O,train,5,0,1,44111 +neg,NEG-C012347,Cc1ccc(NC(=O)C2CCCN(c3ccc(-n4cncn4)nn3)C2)c(Cl)c1,train,8,0,1,251368 +neg,NEG-C012348,Cc1ccc(NC(=O)C2CCCN2C(=O)Cc2ccccc2)c(O)c1,train,5,0,1,483061 +neg,NEG-C012349,Cc1ccc(NC(=O)C2CCCN2S(=O)(=O)c2cc3c(cc2C)NC(=O)CO3)cc1F,train,6,0,1,312802 +neg,NEG-C012350,Cc1ccc(NC(=O)CCC(=O)N/N=C/c2ccco2)c(C)c1,train,8,0,1,175614 +neg,NEG-C012352,Cc1ccc(NC(=O)CCC(=O)NNC(=O)c2ccco2)c(C)c1,train,16,0,2,176303 +neg,NEG-C012355,Cc1ccc(NC(=O)CCCC(=O)OCC(=O)c2ccccc2)cc1,train,5,0,1,285857 +neg,NEG-C012356,Cc1ccc(NC(=O)CCCCCC(=O)Nc2ccccc2N)cc1,train,5,0,1,294826 +neg,NEG-C012357,Cc1ccc(NC(=O)CCCCCCC(=O)Nc2ccccc2N)cc1,train,5,0,1,322845 +neg,NEG-C012360,Cc1ccc(NC(=O)CCc2c(C)nc3nc[nH]n3c2=O)cc1,train,8,0,1,131676 +neg,NEG-C012361,Cc1ccc(NC(=O)CCc2ccc3nc[nH]c3c2)cc1Cl,train,8,0,1,163312 +neg,NEG-C012362,Cc1ccc(NC(=O)CCn2c(=O)[nH]c(=O)c3ccccc32)cc1NS(=O)(=O)c1ccccc1,train,5,0,1,364086 +neg,NEG-C012363,Cc1ccc(NC(=O)CN2CC(c3ccccc3)CC2=O)cc1C,train,5,0,1,286904 +neg,NEG-C012364,Cc1ccc(NC(=O)CN2CCC(C(=O)O)CC2)c(C)c1,train,5,0,1,148343 +neg,NEG-C012365,Cc1ccc(NC(=O)CNC(=O)c2c[nH]c3ccccc23)cc1F,train,8,0,1,472170 +neg,NEG-C012367,Cc1ccc(NC(=O)COc2ccc(Cl)cc2)cc1N1CCCCC1=O,train,8,0,1,538688 +neg,NEG-C012368,Cc1ccc(NC(=O)COc2ccccc2C)cc1NC(=O)C1CC1,train,8,0,1,483190 +neg,NEG-C012369,Cc1ccc(NC(=O)CS(=O)(=O)c2cn(C)c3ccccc23)cc1,train,8,0,1,210491 +neg,NEG-C012370,Cc1ccc(NC(=O)CSCC(=O)N2CCOCC2)cc1,train,8,0,1,459546 +neg,NEG-C012371,Cc1ccc(NC(=O)CSCC(=O)Nc2ccccc2)c(C)c1,train,8,0,1,217150 +neg,NEG-C012374,Cc1ccc(NC(=O)CSc2nc(N)c3c4c(sc3n2)COC(C(C)C)C4)cc1,train,5,0,1,318280 +neg,NEG-C012375,Cc1ccc(NC(=O)CSc2nnc(-c3ccccc3)n2C)cc1,train,5,0,1,211766 +neg,NEG-C012376,Cc1ccc(NC(=O)Cc2ccc(F)cc2)cc1N1CCCC1=O,train,8,0,1,478943 +neg,NEG-C012378,Cc1ccc(NC(=O)Cn2c(C(C)C)nc3c(c2=O)CN(Cc2ccccc2)CC3)cc1C,train,5,0,1,394602 +neg,NEG-C012379,Cc1ccc(NC(=O)Cn2c(C)cc(C)c(C#N)c2=O)cc1C,train,5,0,1,473745 +neg,NEG-C012380,Cc1ccc(NC(=O)Cn2c(C)nc3onc(C)c3c2=O)c(Cl)c1,train,5,0,1,122799 +neg,NEG-C012381,Cc1ccc(NC(=O)Cn2cnc(C)c(C)c2=O)cc1Cl,train,5,0,1,92094 +neg,NEG-C012382,Cc1ccc(NC(=O)Cn2cnc3c(cnn3C)c2=O)cc1C,train,8,0,1,131748 +neg,NEG-C012383,Cc1ccc(NC(=O)Cn2nc(C(F)(F)F)n(C)c2=O)cc1Cl,train,8,0,1,507015 +neg,NEG-C012384,Cc1ccc(NC(=O)N(C)C)c(C(=O)O)c1,train,5,0,1,15723 +neg,NEG-C012385,Cc1ccc(NC(=O)N(C)C2CN(c3ccccn3)C2)cc1C,train,5,0,1,475503 +neg,NEG-C012387,Cc1ccc(NC(=O)N2C3CCC2CC(n2cccn2)C3)cc1C,train,5,0,1,264755 +neg,NEG-C012389,Cc1ccc(NC(=O)N2CC(n3c(C(C)C)nc4ccccc43)C2)cc1,train,5,0,1,318128 +neg,NEG-C012390,Cc1ccc(NC(=O)N2CCN(C(=O)c3ccoc3C(F)(F)F)CC2)cc1,train,8,0,1,529036 +neg,NEG-C012392,Cc1ccc(NC(=O)N2CCOC3(CCOCC3)C2)cc1C,train,10,0,2,192506 +neg,NEG-C012394,Cc1ccc(NC(=O)NC(C)[C@@H]2C[C@H](C(=O)O)C2(C)C)c(N(C)C)n1,train,8,0,1,236935 +neg,NEG-C012397,Cc1ccc(NC(=O)NCC(c2ccc3c(c2)OCO3)N2CCN(C)CC2)cc1,train,3,0,1,343397 +neg,NEG-C012398,Cc1ccc(NC(=O)NCC2CCCN2C2CCCCC2)c(C)n1,train,3,0,1,536877 +neg,NEG-C012399,Cc1ccc(NC(=O)NCCNc2ccc(-n3cccn3)nn2)cc1,train,5,0,1,177815 +neg,NEG-C012400,Cc1ccc(NC(=O)NCc2ccnc(N(C)C)n2)cc1Cl,train,4,0,1,98495 +neg,NEG-C012402,Cc1ccc(NC(=O)NNC(=O)c2ccc(Br)cc2)cc1,train,8,0,1,86578 +neg,NEG-C012403,Cc1ccc(NC(=O)NNC(=O)c2ccc(Cn3cccn3)o2)cc1,train,8,0,1,169085 +neg,NEG-C012404,Cc1ccc(NC(=O)Nc2c(-c3ccncc3)nc3ccccn23)cc1C,train,8,0,1,307472 +neg,NEG-C012405,Cc1ccc(NC(=O)Nc2c(C)nc(N3CCCC3)nc2C)cc1F,train,5,0,1,224134 +neg,NEG-C012407,Cc1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2F)cc1Nc1ccc2c(c1)NC(=O)/C2=C\c1ccc[nH]1,train,5,0,1,497235 +neg,NEG-C012409,Cc1ccc(NC(=O)Nc2cc([C@H]3C[C@H]3C(=O)O)ccc2N(CC(C)C)CC(C)C)cc1,train,5,0,1,389157 +neg,NEG-C012410,Cc1ccc(NC(=O)Nc2ccc(NC(=O)N3CCC(C(=O)NCC4CC4)CC3)cc2)cc1,train,5,0,1,380841 +neg,NEG-C012411,Cc1ccc(NC(=O)Nc2ccccc2)cc1N1CCCC1=O,train,5,0,1,473812 +neg,NEG-C012416,Cc1ccc(NC(=O)Nc2nnc(Sc3ncnc4cc(OCCCN5CCOCC5)ccc34)s2)cc1,train,4,0,1,378441 +neg,NEG-C012417,Cc1ccc(NC(=O)[C@@H](C)N)cc1OCC(F)F,train,5,0,1,29009 +neg,NEG-C012418,Cc1ccc(NC(=O)[C@@H]2CC[C@H](C(=O)O)O2)c(C)c1O,train,5,0,1,70523 +neg,NEG-C012420,Cc1ccc(NC(=O)c2[nH]cnc2C(=O)Nc2ccccc2)cc1,train,8,0,1,204655 +neg,NEG-C012421,Cc1ccc(NC(=O)c2c(O)c3sccc3n(C)c2=O)c(Cl)c1,train,4,0,1,118567 +neg,NEG-C012422,Cc1ccc(NC(=O)c2cc(C(=O)Nc3ccc(C)cc3)n(C)n2)cc1,train,3,0,1,283119 +neg,NEG-C012423,Cc1ccc(NC(=O)c2cc(C(=O)O)nn2C)cc1,train,5,0,1,40354 +neg,NEG-C012424,Cc1ccc(NC(=O)c2ccc(CN(CCN(C)C)C(=O)c3cccnc3)cc2)cc1Nc1nccc(-c2cccnc2)n1,train,5,0,1,413745 +neg,NEG-C012427,Cc1ccc(NC(=O)c2ccc(CN3CCNCC3)cc2)cc1Nc1nccc(-c2cccnc2)n1,train,4,0,1,552989 +neg,NEG-C012428,Cc1ccc(NC(=O)c2ccc(CN3CC[C@H](N(C)C)C3)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cncnc2)n1,train,4,0,1,405821 +neg,NEG-C012429,Cc1ccc(NC(=O)c2ccc(F)cc2)cc1NC(=O)C1CC1,train,6,0,1,472380 +neg,NEG-C012430,Cc1ccc(NC(=O)c2ccc(S(=O)(=O)C(C)C)cc2)c(C(=O)c2ccccc2)c1,train,7,0,1,548819 +neg,NEG-C012432,Cc1ccc(NC(=O)c2ccc3c(c2)OCCO3)cc1NC(=O)c1ccc2nc(OCCN3CCCC3)ccc2c1,train,5,0,1,410436 +neg,NEG-C012434,Cc1ccc(NC(=O)c2cccc(N(C)C)c2)cc1NC(=O)c1ccc(O)cc1,train,5,0,1,492030 +neg,NEG-C012436,Cc1ccc(NC(=O)c2cccc3c2-c2ccccc2C3=O)cc1,train,5,0,1,303071 +neg,NEG-C012437,Cc1ccc(NC(=O)c2ccccc2C(=O)O)cc1NC(=O)C1CC1,train,5,0,1,246581 +neg,NEG-C012439,Cc1ccc(NC(=O)c2ccco2)cc1NC(=O)Cc1ccccc1,train,8,0,1,277843 +neg,NEG-C012440,Cc1ccc(NC(=O)c2ccco2)cc1NC(=O)c1ccco1,train,5,0,1,159808 +neg,NEG-C012443,Cc1ccc(NC(=O)c2n[nH]nc2-c2ccccc2)cc1Cl,train,8,0,1,118734 +neg,NEG-C012444,Cc1ccc(NC(=O)c2nnn(Cc3ccc(F)cc3)c2N)c(Br)c1,train,8,0,1,466000 +neg,NEG-C012445,Cc1ccc(NC(=O)c2nnn(Cc3ccccc3)c2N)cc1C,train,5,0,1,214715 +neg,NEG-C012446,Cc1ccc(NC(=O)c2sc(-n3cccc3)nc2C(C)C)cc1F,train,8,0,1,209666 +neg,NEG-C012447,Cc1ccc(NC(=S)N/N=C/c2ccccc2Cl)cc1,train,5,0,1,87044 +neg,NEG-C012448,Cc1ccc(NC(=S)N2CCN(c3ccccn3)CC2)c(C)c1,train,5,0,1,475724 +neg,NEG-C012449,Cc1ccc(NC(=S)NC(=O)C2CCCCC2)cc1Cl,train,8,0,1,514129 +neg,NEG-C012451,Cc1ccc(NC(=S)NNC(=O)Nc2ccc(Cl)cc2)cc1,train,8,0,1,456852 +neg,NEG-C012453,Cc1ccc(NC(=S)Nc2ccc3nsnc3c2)cc1,train,10,0,2,58272 +neg,NEG-C012454,Cc1ccc(NCCNC(=O)C(C)(C)Oc2ccc(Cl)cc2)nn1,train,4,0,1,525323 +neg,NEG-C012456,Cc1ccc(NCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc1,train,4,0,1,214156 +neg,NEG-C012458,Cc1ccc(NS(=O)(=O)Cc2noc3ccccc23)c(Cl)c1,train,5,0,1,456127 +neg,NEG-C012460,Cc1ccc(NS(=O)(=O)c2cc(OCC(=O)Nc3nncs3)c(C)cc2Cl)cc1,train,5,0,1,205968 +neg,NEG-C012462,Cc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1N1CCCCC1=O,train,6,0,1,213163 +neg,NEG-C012463,Cc1ccc(NS(=O)(=O)c2cccc(C#N)c2)c2[nH]cc(C#N)c12,train,8,0,1,157017 +neg,NEG-C012464,Cc1ccc(NS(=O)(=O)c2cccc(S(=O)(=O)c3ccc(Br)cc3)c2)c(C)c1,train,5,0,1,277092 +neg,NEG-C012466,Cc1ccc(Nc2c(C(N)=O)cnc3cc(-c4ccncc4)ccc23)cc1C,train,5,0,1,349335 +neg,NEG-C012467,Cc1ccc(Nc2c(F)cccc2Cl)c(CC(=O)O)c1,train,5,0,1,85186 +neg,NEG-C012469,Cc1ccc(Nc2cc(-c3ccccc3)nc3ncnn23)cc1,train,4,0,1,202257 +neg,NEG-C012470,Cc1ccc(Nc2cccc(C(=O)NCC3(C)CCNCC3)c2)nn1,train,8,0,1,267476 +neg,NEG-C012471,Cc1ccc(Nc2n[nH]nc2C(=O)N(C)Cc2ccccc2)cc1C,train,8,0,1,256964 +neg,NEG-C012472,Cc1ccc(Nc2nc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)cs2)cc1C,train,5,0,1,315810 +neg,NEG-C012473,Cc1ccc(Nc2nc(-c3sc(C)nc3C)cs2)cc1,train,3,0,1,91182 +neg,NEG-C012474,Cc1ccc(Nc2nc(C(=O)NCCc3c(C)noc3C)nc3ccccc23)cc1,train,8,0,1,352680 +neg,NEG-C012475,Cc1ccc(Nc2nc(C)cc(N3CCN(C(=O)Nc4ccc5c(c4)OCO5)CC3)n2)cc1,train,8,0,1,367607 +neg,NEG-C012476,Cc1ccc(Nc2nc(N)c3ccccc3n2)cc1Cl,train,4,0,1,456132 +neg,NEG-C012477,Cc1ccc(Nc2nc(Nc3ccccc3)nc3c2cnn3C)c(C)c1,train,1,0,1,283513 +neg,NEG-C012478,Cc1ccc(Nc2nc3c(N)nnc(N)c3nc2Nc2ccc(C)cc2)cc1,train,5,0,1,482430 +neg,NEG-C012479,Cc1ccc(Nc2ncc3c(n2)N(C)C(=O)N(c2cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc2C)C3)cn1,train,8,0,1,397647 +neg,NEG-C012481,Cc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1Br,train,3,0,1,485610 +neg,NEG-C012484,Cc1ccc(O)c(C(=O)NCC(=O)NC2CCCCC2)c1,train,4,0,1,148174 +neg,NEG-C012485,Cc1ccc(O)c(C(CC(=O)NCc2ccco2)c2ccccc2)c1,train,8,0,1,311922 +neg,NEG-C012486,Cc1ccc(O)c(N=Nc2c(O)cc(S(=O)(=O)O)c3ccccc23)c1,train,5,0,1,159836 +neg,NEG-C012488,Cc1ccc(O)c(NC(=O)CN2CCN(c3ccc(F)cc3)CC2)c1,train,8,0,1,258365 +neg,NEG-C012489,Cc1ccc(O)cc1C(=O)N1CCCC2c3ncn(C)c3CCC21,train,2,0,1,480208 +neg,NEG-C012490,Cc1ccc(O)cc1Nc1ccnc(Nc2cccc(C(N)=O)c2)n1,train,8,0,1,207882 +neg,NEG-C012491,Cc1ccc(OC2CCCN(C(=O)c3cc(C)oc3C)C2)nn1,train,8,0,1,183395 +neg,NEG-C012493,Cc1ccc(OC2CCN(C(=O)c3ccc4cc[nH]c4c3)C2)nc1,train,3,0,1,249199 +neg,NEG-C012494,Cc1ccc(OCC(=O)N/N=C/c2cc3c(cc2Cl)OCO3)cc1,train,5,0,1,161251 +neg,NEG-C012495,Cc1ccc(OCC(=O)N/N=C2\CCOc3c(C)cccc32)cc1,train,4,0,1,252635 +neg,NEG-C012496,Cc1ccc(OCC(=O)NCC(c2ccccc2)c2c[nH]c3ccccc23)cc1,train,5,0,1,375438 +neg,NEG-C012497,Cc1ccc(OCC(=O)NCC2CC(=O)N(c3ccc(F)cc3)C2)cc1,train,5,0,1,482588 +neg,NEG-C012498,Cc1ccc(OCC(=O)NCCCNC(=O)c2cccnc2)cc1,train,8,0,1,221198 +neg,NEG-C012499,Cc1ccc(OCC(=O)NCCNC(=O)c2ccco2)cc1,train,3,0,1,517813 +neg,NEG-C012500,Cc1ccc(OCC(=O)NNC(=O)COc2ccccc2)cc1,train,5,0,1,171652 +neg,NEG-C012504,Cc1ccc(OCCCC(=O)Nc2nnc(C(C)C)s2)c(C)c1,train,5,0,1,189833 +neg,NEG-C012506,Cc1ccc(OCCSc2nc3ncnc(N)c3[nH]2)cc1C,train,5,0,1,97564 +neg,NEG-C012508,Cc1ccc(OCc2ccc(C(=O)Nc3ccc(F)cc3)o2)cc1C,train,4,0,1,537657 +neg,NEG-C012509,Cc1ccc(OCc2nnc(NC(=O)Cc3cccs3)s2)cc1,train,8,0,1,124250 +neg,NEG-C012510,Cc1ccc(Oc2ccc(NC(=O)c3ccccc3C(=O)O)cc2)cc1,train,5,0,1,304644 +neg,NEG-C012511,Cc1ccc(Oc2ccc(NC(=O)c3ccncc3)cc2)cc1C,train,8,0,1,481847 +neg,NEG-C012514,Cc1ccc(Oc2nc3cc(-c4ccc5c(ccn5C)c4)c(Cl)cc3[nH]2)cc1C(=O)O,train,5,0,1,361732 +neg,NEG-C012515,Cc1ccc(S(=O)(=O)CC(=O)Nc2nc(-c3ccc4c(c3)OCO4)cs2)cc1,train,8,0,1,241831 +neg,NEG-C012516,Cc1ccc(S(=O)(=O)CC(=O)Nc2nc(-c3ccc4ccccc4c3)cs2)cc1,train,8,0,1,329368 +neg,NEG-C012518,Cc1ccc(S(=O)(=O)CC(=O)c2ccc3ccccc3c2)cc1,train,4,0,1,242290 +neg,NEG-C012519,Cc1ccc(S(=O)(=O)CCC(=O)Nc2ccc(Cl)cc2)cc1,train,8,0,1,516639 +neg,NEG-C012522,Cc1ccc(S(=O)(=O)CCCC(=O)Nc2ccccc2)cc1,train,8,0,1,178023 +neg,NEG-C012524,Cc1ccc(S(=O)(=O)CCCN2C(=O)NC(C)(c3ccc(F)cc3F)C2=O)cc1,train,8,0,1,281641 +neg,NEG-C012525,Cc1ccc(S(=O)(=O)Cc2nc(=O)c3ccccc3[nH]2)cc1,train,8,0,1,121140 +neg,NEG-C012526,Cc1ccc(S(=O)(=O)Cc2nc3ccccc3[nH]c2=O)cc1,train,8,0,1,121132 +neg,NEG-C012527,Cc1ccc(S(=O)(=O)Cc2noc(CCNS(=O)(=O)c3ccc(C)cc3)n2)cc1,train,5,0,1,256601 +neg,NEG-C012529,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)C12CCC(C)(C(=O)C1)C2(C)C,train,6,0,1,298992 +neg,NEG-C012531,Cc1ccc(S(=O)(=O)N(C)CCc2c[nH]c3ccccc23)cc1,train,5,0,1,217112 +neg,NEG-C012533,Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)OCCO3)Cc2ccc(Cl)cc2)cc1,train,8,0,1,364280 +neg,NEG-C012534,Cc1ccc(S(=O)(=O)N/N=C(\c2ccccc2)C2CC2)cc1,train,3,0,1,523668 +neg,NEG-C012537,Cc1ccc(S(=O)(=O)N/N=C2\C(C)CCC3(O)C(C)CCC(C(C)C)C23)cc1,train,8,0,1,346669 +neg,NEG-C012538,Cc1ccc(S(=O)(=O)N2C(=O)CNc3ccccc32)cc1,train,5,0,1,87948 +neg,NEG-C012539,Cc1ccc(S(=O)(=O)N2CC(=O)Nc3ccccc32)cc1C,train,8,0,1,127329 +neg,NEG-C012540,Cc1ccc(S(=O)(=O)N2CC3CCC2C3)cc1C(=O)O,train,8,0,1,70469 +neg,NEG-C012543,Cc1ccc(S(=O)(=O)N2CCCC2C(=O)Nc2nc3c(s2)CCC3)cc1,train,4,0,1,474737 +neg,NEG-C012545,Cc1ccc(S(=O)(=O)N2CCCC2C(=O)O)s1,train,8,0,1,4076 +neg,NEG-C012546,Cc1ccc(S(=O)(=O)N2CCCC2c2nc(-c3n[nH]c4ccccc34)no2)cc1,train,8,0,1,280660 +neg,NEG-C012547,Cc1ccc(S(=O)(=O)N2CCCC2c2nncn2C)cc1C(N)=O,train,5,0,1,104118 +neg,NEG-C012548,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)NCC1CCC(F)(F)CC1,train,5,0,1,298590 +neg,NEG-C012549,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)O,train,8,0,1,48048 +neg,NEG-C012550,Cc1ccc(S(=O)(=O)N2CCCCC2C(=O)O)cc1,train,8,0,1,48064 +neg,NEG-C012551,Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)O)cc1,train,8,0,1,28525 +neg,NEG-C012553,Cc1ccc(S(=O)(=O)N2CCN(CC(=O)N/N=C/c3cccc4ccccc34)CC2)cc1,train,8,0,1,367379 +neg,NEG-C012554,Cc1ccc(S(=O)(=O)N2CCOC(CC(=O)O)C2)cc1C,train,8,0,1,74822 +neg,NEG-C012556,Cc1ccc(S(=O)(=O)N2CCc3ccccc32)c(C)c1NS(C)(=O)=O,train,5,0,1,180491 +neg,NEG-C012557,Cc1ccc(S(=O)(=O)NC(=O)C2CCOC(C)C2)c(C)c1,train,6,0,1,109544 +neg,NEG-C012558,Cc1ccc(S(=O)(=O)NC(=O)COc2ccccc2C)cc1,train,8,0,1,132779 +neg,NEG-C012559,Cc1ccc(S(=O)(=O)NC(=O)NN2CC3CCCC3C2)cc1,train,9,0,1,108724 +neg,NEG-C012560,Cc1ccc(S(=O)(=O)NC(=O)NN2CCCCCC2)cc1,train,11,0,1,76877 +neg,NEG-C012561,Cc1ccc(S(=O)(=O)NC(=O)Nc2nc3ccccc3s2)cc1,train,8,0,1,86113 +neg,NEG-C012562,Cc1ccc(S(=O)(=O)NC(=O)OCc2ccccc2F)cc1,train,5,0,1,87815 +neg,NEG-C012563,Cc1ccc(S(=O)(=O)NC(=O)c2cc(C)n(-c3ccccc3)n2)cc1,train,5,0,1,207508 +neg,NEG-C012564,Cc1ccc(S(=O)(=O)NC(=O)c2ccco2)cc1C,train,8,0,1,40818 +neg,NEG-C012565,Cc1ccc(S(=O)(=O)NC(=O)c2ccn(Cc3ccccc3)n2)cc1,train,4,0,1,207513 +neg,NEG-C012569,Cc1ccc(S(=O)(=O)NC(C(=O)O)C(C)O)cc1,train,8,0,1,16999 +neg,NEG-C012571,Cc1ccc(S(=O)(=O)NC(CCC(=O)O)C(=O)O)c(C)c1N(C)S(C)(=O)=O,train,5,0,1,110855 +neg,NEG-C012572,Cc1ccc(S(=O)(=O)NC(CCC(=O)O)C(=O)O)cc1,train,5,0,1,28686 +neg,NEG-C012573,Cc1ccc(S(=O)(=O)NC2C=CC(C(=O)O)C2)cc1C,train,5,0,1,70477 +neg,NEG-C012575,Cc1ccc(S(=O)(=O)NC2CC(Cn3cccn3)C2)cc1N(C)C,train,8,0,1,526386 +neg,NEG-C012576,Cc1ccc(S(=O)(=O)NC2CC2)cc1C(N)=O,train,16,0,1,15830 +neg,NEG-C012577,Cc1ccc(S(=O)(=O)NC2CN(c3cnccn3)C2)cc1Cl,train,8,0,1,63171 +neg,NEG-C012578,Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)c2ccccc2Cl)cc1,train,5,0,1,163741 +neg,NEG-C012579,Cc1ccc(S(=O)(=O)NCC(O)C(=O)O)c(C)c1,train,8,0,1,16986 +neg,NEG-C012581,Cc1ccc(S(=O)(=O)NCC2(O)CCCC2)s1,train,5,0,1,448387 +neg,NEG-C012584,Cc1ccc(S(=O)(=O)NCC2CC(=O)N(c3ccc(F)cc3)C2)cc1C,train,8,0,1,255332 +neg,NEG-C012585,Cc1ccc(S(=O)(=O)NCC2COc3ccccc3O2)cc1,train,5,0,1,132795 +neg,NEG-C012586,Cc1ccc(S(=O)(=O)NCCC(=O)Nc2c(C)cccc2C)cc1,train,8,0,1,224686 +neg,NEG-C012587,Cc1ccc(S(=O)(=O)NCCCNC(=O)c2ccco2)cc1,train,8,0,1,99610 +neg,NEG-C012588,Cc1ccc(S(=O)(=O)NCCNC(=O)c2ccccn2)cc1,train,5,0,1,96743 +neg,NEG-C012590,Cc1ccc(S(=O)(=O)NC[C@H](O)C(=O)O)c2cccnc12,train,8,0,1,42285 +neg,NEG-C012591,Cc1ccc(S(=O)(=O)NCc2cncc(-c3ccco3)c2)cc1C,train,8,0,1,210549 +neg,NEG-C012592,Cc1ccc(S(=O)(=O)NCc2nnc3n2CCN(C)C3=O)c(C)c1,train,8,0,1,104128 +neg,NEG-C012593,Cc1ccc(S(=O)(=O)NNC(=O)CC2CCS(=O)(=O)C2)cc1,train,5,0,1,49156 +neg,NEG-C012594,Cc1ccc(S(=O)(=O)NNC(=O)CCCOc2ccc(Cl)cc2Cl)cc1,train,8,0,1,169966 +neg,NEG-C012595,Cc1ccc(S(=O)(=O)NO)o1,train,5,0,1,427793 +neg,NEG-C012597,Cc1ccc(S(=O)(=O)Nc2c(C)ccc3nsnc23)cc1,train,5,0,1,59552 +neg,NEG-C012598,Cc1ccc(S(=O)(=O)Nc2c(C)nc(N3CCCC3)nc2C)cc1,train,4,0,1,188236 +neg,NEG-C012599,Cc1ccc(S(=O)(=O)Nc2c3c(nn2C)CCC3)c(F)c1,train,8,0,1,65972 +neg,NEG-C012600,Cc1ccc(S(=O)(=O)Nc2cc(-c3ccc(C#N)s3)ccc2C)cc1,train,8,0,1,241624 +neg,NEG-C012602,Cc1ccc(S(=O)(=O)Nc2cc(C(C)C)on2)c(C)c1,train,10,0,1,510551 +neg,NEG-C012603,Cc1ccc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2C(=O)Nc2nc(-c3ccccc3)cs2)cc1,train,8,0,1,361786 +neg,NEG-C012604,Cc1ccc(S(=O)(=O)Nc2cc(F)c(F)cc2NS(=O)(=O)c2ccc(C)cc2)cc1,train,8,0,1,277344 +neg,NEG-C012605,Cc1ccc(S(=O)(=O)Nc2ccc(-c3ccccc3)cc2)c(C)c1,train,6,0,1,280773 +neg,NEG-C012606,Cc1ccc(S(=O)(=O)Nc2ccc(-n3nc(C(F)(F)F)cc3C(F)(F)F)cc2)cc1,train,4,0,1,199033 +neg,NEG-C012608,Cc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1N,train,6,0,1,507182 +neg,NEG-C012610,Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCCN3C(=O)C2CC2)cc1C,train,6,0,1,317659 +neg,NEG-C012611,Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)CN(C(=O)c2ccco2)CC3)c(C)c1,train,6,0,1,334241 +neg,NEG-C012612,Cc1ccc(S(=O)(=O)Nc2ccc3onc(CN(C)C)c3c2)cc1,train,8,0,1,176114 +neg,NEG-C012615,Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)O)c2ccccc12,train,8,0,1,202696 +neg,NEG-C012617,Cc1ccc(S(=O)(=O)Nc2nc3ccccc3c(=O)o2)cc1,train,8,0,1,84150 +neg,NEG-C012618,Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc3nsnc3c2)cc1,train,8,0,1,303821 +neg,NEG-C012619,Cc1ccc(S(=O)(=O)Nc2nc3nc(C)cc(=O)n3[nH]2)cc1,train,8,0,1,40690 +neg,NEG-C012620,Cc1ccc(S(=O)(=O)Nc2nocc2C2CC2)cc1C,train,5,0,1,66585 +neg,NEG-C012623,Cc1ccc(S(=O)(=O)O)cc1,train,21,0,1,434045 +neg,NEG-C012624,Cc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCCc2c[nH]c3ccccc23)cc1,train,5,0,1,317904 +neg,NEG-C012625,Cc1ccc(S(=O)(=O)c2c(Nc3ccccc3)[nH]n3c(=O)cc(C)nc23)cc1,train,8,0,1,278339 +neg,NEG-C012626,Cc1ccc(S(=O)(=O)n2ccc(C(=O)O)c2)cc1,train,5,0,1,23322 +neg,NEG-C012627,Cc1ccc(S(=O)(=O)n2ccn(CC(=O)Nc3cccc(F)c3)c2=O)cc1,train,8,0,1,203727 +neg,NEG-C012629,Cc1ccc(S(C)(=O)=O)cc1S(=O)(=O)NCC(=O)O,train,8,0,1,4172 +neg,NEG-C012631,Cc1ccc(S(N)(=O)=O)cc1C(=O)N1CCN(c2ncnc3sccc23)CC1,train,5,0,1,215162 +neg,NEG-C012633,Cc1ccc(SCC(=O)Nc2ccc3nc(C)sc3c2)cc1,train,5,0,1,164937 +neg,NEG-C012634,Cc1ccc(SCc2nc3ccccc3cc2C(=O)O)cc1,train,5,0,1,202610 +neg,NEG-C012635,Cc1ccc(SCc2nnc(NC(=O)c3ccccc3)s2)cc1,train,5,0,1,162605 +neg,NEG-C012636,Cc1ccc(Sc2cncc3sc(C(N)=O)cc23)cc1,train,3,0,1,84230 +neg,NEG-C012637,Cc1ccc([C@H](N=C2NS(=O)(=O)N=C2Nc2ccc(C)c(C(=O)N(C)C)c2O)C(C)(C)C)o1,train,7,0,1,491008 +neg,NEG-C012638,Cc1ccc([C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2C(=O)O)cc1,train,8,0,1,191964 +neg,NEG-C012640,Cc1ccc2[nH]c(C(=O)NC3CCCc4c3cnn4CCO)cc2c1,train,8,0,1,259845 +neg,NEG-C012643,Cc1ccc2[nH]c(C(=O)O)c(Cl)c2c1,train,8,0,1,7713 +neg,NEG-C012644,Cc1ccc2[nH]c(C(=O)O)cc2c1,train,5,0,1,9628 +neg,NEG-C012645,Cc1ccc2[nH]c(CNCCCOc3ccccc3)cc(=O)c2c1,train,5,0,1,286821 +neg,NEG-C012646,Cc1ccc2[nH]c(N)nc(=O)c2c1Sc1ccncc1,train,5,0,1,509216 +neg,NEG-C012647,Cc1ccc2[nH]c(SCC(=O)N3CCOCC3)nc2c1C,train,8,0,1,102918 +neg,NEG-C012649,Cc1ccc2[nH]cc(C(=O)O)c(=O)c2c1,train,8,0,1,21072 +neg,NEG-C012650,Cc1ccc2[nH]cc(C(=O)O)c2c1,train,3,0,1,9633 +neg,NEG-C012651,Cc1ccc2[nH]cc(CCC(=O)N3CCN4C(=O)NC(=O)C4C3)c2c1,train,8,0,1,218967 +neg,NEG-C012653,Cc1ccc2[nH]cc(CCNC(=O)CCC(=O)N3CCSc4c3c(C)nn4-c3ccccc3)c2c1,train,5,0,1,392778 +neg,NEG-C012654,Cc1ccc2[nH]cc(CCNC(=O)CCc3nnc(C(=O)Nc4ccccc4)s3)c2c1,train,8,0,1,492111 +neg,NEG-C012658,Cc1ccc2c(=O)c(C(=O)Nc3ccc(C)c(C)c3)c[nH]c2n1,train,6,0,1,206823 +neg,NEG-C012659,Cc1ccc2c(=O)c(C(=O)O)c[nH]c2c1,train,8,0,1,21080 +neg,NEG-C012660,Cc1ccc2c(C(=O)N3CCCCCC3)cc(NC(=O)C3CCC3)cc2n1,train,6,0,1,546133 +neg,NEG-C012661,Cc1ccc2c(C(=O)NC3CCN(C)CC3)cc(NC(=O)C(C)C)cc2n1,train,5,0,1,324177 +neg,NEG-C012662,Cc1ccc2c(C(=O)O)c[nH]c2c1,train,5,0,1,9623 +neg,NEG-C012663,Cc1ccc2c(C)c(C(=O)Nc3nonc3-c3cccs3)oc2c1,train,5,0,1,158031 +neg,NEG-C012664,Cc1ccc2c(C)c(C(=O)O)sc2n1,train,5,0,1,9718 +neg,NEG-C012666,Cc1ccc2c(Cl)c(C(=O)N/N=C/c3cccc(O)c3)sc2c1,train,5,0,1,157373 +neg,NEG-C012667,Cc1ccc2c(Cl)c(C(=O)Nc3ccc(C(N)=O)cc3)sc2c1,train,4,0,1,157369 +neg,NEG-C012668,Cc1ccc2c(NC(=O)Cc3ccc(Cl)cc3)cccc2n1,train,5,0,1,527361 +neg,NEG-C012669,Cc1ccc2c(NC(=O)c3ccc(OC(C)C)cc3)cccc2n1,train,5,0,1,282295 +neg,NEG-C012671,Cc1ccc2c(NS(=O)(=O)c3ccccc3Cl)cccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCNC2)n1,train,4,0,1,408455 +neg,NEG-C012674,Cc1ccc2c(Nc3cccc(Cl)c3F)nccc2c1NC(=O)c1csc2c(N)ncnc12,train,5,0,1,347577 +neg,NEG-C012675,Cc1ccc2c(Nc3cccc(OC(F)(F)F)c3)nccc2c1Nc1ncccc1-c1ncnc2nc[nH]c12,train,6,0,1,390577 +neg,NEG-C012677,Cc1ccc2c(c1)C(=O)N(C(C)C(=O)Nc1cccnc1)C2=O,train,8,0,1,466067 +neg,NEG-C012679,Cc1ccc2c(c1)C(=O)N(C(C)C(=O)O)C2=O,train,5,0,1,23296 +neg,NEG-C012681,Cc1ccc2c(c1)C(O)(CC(=O)c1ccc(C3CCCCC3)cc1)C(=O)N2,train,1,0,1,492524 +neg,NEG-C012685,Cc1ccc2c(c1)CCN2C(=O)Nc1cnc(C)nc1,train,8,0,1,93960 +neg,NEG-C012686,Cc1ccc2c(c1)N(C)C(=O)c1cc(NS(=O)(=O)Cc3ccccc3Cl)ccc1O2,train,8,0,1,489177 +neg,NEG-C012688,Cc1ccc2c(c1)NC(=O)c1cc(NC(=O)C3CC3)ccc1O2,train,4,0,1,204085 +neg,NEG-C012690,Cc1ccc2c(c1)SC(C(=O)O)C2,train,4,0,1,751 +neg,NEG-C012691,Cc1ccc2c(c1)[C@H]1CN(C)CC[C@H]1N2S(=O)(=O)c1c[nH]c(C(F)(F)F)c1,train,8,0,1,216550 +neg,NEG-C012693,Cc1ccc2c(c1CCC(=O)O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C2,train,5,0,1,286256 +neg,NEG-C012694,Cc1ccc2c(ccn2CCC(=O)O)c1,train,5,0,1,449556 +neg,NEG-C012696,Cc1ccc2cc(C(=O)O)[nH]c2c1,train,8,0,1,9642 +neg,NEG-C012697,Cc1ccc2cc(C(=O)O)c(C)nc2c1,train,4,0,1,22962 +neg,NEG-C012698,Cc1ccc2cc(CCC(=O)NCCN3CCc4ccccc4C3)c(=O)[nH]c2c1,train,4,0,1,368035 +neg,NEG-C012699,Cc1ccc2cc(S(=O)(=O)NCCn3nc(C)c(Cl)c3C)ccc2c1,train,8,0,1,529977 +neg,NEG-C012701,Cc1ccc2nc(-c3ccc(NC(=O)c4cccnc4)cc3)sc2c1,train,6,0,1,274867 +neg,NEG-C012702,Cc1ccc2nc(-c3cccnc3)cc(C(=O)N3CCCC3CC3(C)NC(=O)NC3=O)c2c1,train,6,0,1,376799 +neg,NEG-C012703,Cc1ccc2nc(C(=O)N3CCCC3)cc(Nc3ccccc3)c2c1,train,4,0,1,310913 +neg,NEG-C012704,Cc1ccc2nc(C)c(C(=O)N/N=C/c3c[nH]c4ccccc34)cc2c1,train,5,0,1,305573 +neg,NEG-C012708,Cc1ccc2nc(C3CCCN3C(=O)c3cn(-c4ccc(C(F)(F)F)cn4)nn3)[nH]c2c1,train,5,0,1,305128 +neg,NEG-C012709,Cc1ccc2nc(CN(CCN(Cc3nc4ccc(C)cc4[nH]3)Cc3nc4ccc(C)cc4[nH]3)Cc3nc4ccc(C)cc4[nH]3)[nH]c2c1,train,5,0,1,417747 +neg,NEG-C012710,Cc1ccc2nc(CSc3nc4c(cc3C#N)CCCC4)[nH]c2c1,train,5,0,1,247346 +neg,NEG-C012711,Cc1ccc2nc(N3CCS(=O)(=O)c4ccccc4C3)nc(NCC3(N)COC3)c2c1,train,6,0,1,340039 +neg,NEG-C012712,Cc1ccc2nc(NC(=O)C3C4CC5OC(=O)C3C5C4)sc2c1,train,8,0,1,466516 +neg,NEG-C012716,Cc1ccc2nc(NC(=O)Cc3ccc4c(c3)CCO4)sc2c1,train,9,0,2,203902 +neg,NEG-C012717,Cc1ccc2nc(NC(=O)Cc3noc4ccc(C)cc34)sc2c1,train,4,0,1,202024 +neg,NEG-C012718,Cc1ccc2nc(NC(=O)Nc3ccc(F)cc3)sc2c1,train,8,0,1,83767 +neg,NEG-C012719,Cc1ccc2nc(NC(=O)c3cc4nc(C)ccc4o3)sc2c1,train,1,0,1,158014 +neg,NEG-C012720,Cc1ccc2nc(NS(=O)(=O)c3ccc(Cl)cc3)c(Nc3c(C)n[nH]c3C)nc2c1,train,8,0,1,279301 +neg,NEG-C012721,Cc1ccc2nc(SCC(=O)N(C(C)C)C(C)C)[nH]c2c1,train,8,0,1,151193 +neg,NEG-C012722,Cc1ccc2nc(SCC(=O)Nc3ccc(C)c(C)c3)[nH]c2c1,train,8,0,1,214141 +neg,NEG-C012723,Cc1ccc2nc(SCc3ccc(Br)cc3)[nH]c2c1,train,8,0,1,456073 +neg,NEG-C012724,Cc1ccc2ncc3c(=O)n(CC(=O)Nc4ccccc4)[nH]c3c2c1,train,8,0,1,242022 +neg,NEG-C012726,Cc1ccc2ncnc(N3Cc4nc(C)[nH]c(=O)c4C3)c2c1,train,3,0,1,124643 +neg,NEG-C012727,Cc1ccc2ncnc(NC3CC(=O)N(C)C3)c2c1,train,5,0,1,66929 +neg,NEG-C012728,Cc1ccc2ncnc(NC3CCN(C4CCOC4)CC3)c2c1,train,5,0,1,476025 +neg,NEG-C012729,Cc1ccc2ncnc(NCC3(S(C)(=O)=O)CC3)c2c1,train,8,0,1,68803 +neg,NEG-C012730,Cc1ccc2oc(=O)n(CCC(=O)O)c2c1,train,8,0,1,12273 +neg,NEG-C012732,Cc1ccc2oc(C(=O)Nc3ccc(C(F)(F)F)cc3)cc2n1,train,8,0,1,116480 +neg,NEG-C012733,Cc1ccc2oc(C(=O)Nc3cccc(Br)c3)cc2n1,train,5,0,1,81967 +neg,NEG-C012734,Cc1ccc2oc(C(=O)Nc3cccc(Cl)c3C)cc2n1,train,3,0,1,118453 +neg,NEG-C012735,Cc1ccc2oc(C(=O)O)cc(=O)c2c1,train,8,0,1,20274 +neg,NEG-C012737,Cc1ccc2oc(N3CCN(CCS(=O)(=O)CC(=O)O)CC3)nc2c1,train,5,0,1,146044 +neg,NEG-C012738,Cc1ccc2onc(CC(=O)Nc3cc(F)cc(F)c3)c2c1,train,8,0,1,117264 +neg,NEG-C012740,Cc1ccc2sc(-c3ccc(NC(=O)C4CC4)cc3)nc2c1,train,6,0,1,527831 +neg,NEG-C012742,Cc1cccc(-c2[nH]c(C(C)(C)C)nc2-c2ccc3nccnc3c2)n1,train,5,0,1,311513 +neg,NEG-C012743,Cc1cccc(-c2[nH]c(C34CCC(C(N)=O)(CC3)CC4)nc2-c2ccc3c(c2)OCO3)n1,train,5,0,1,377328 +neg,NEG-C012744,Cc1cccc(-c2[nH]c(CNc3ccccc3F)nc2-c2ccc3ncnn3c2)n1,train,8,0,1,329262 +neg,NEG-C012745,Cc1cccc(-c2cc(C(=O)O)on2)c1,train,4,0,1,21050 +neg,NEG-C012746,Cc1cccc(-c2cc(C(F)(F)F)nc(NNC(N)=S)n2)c1,train,8,0,1,38175 +neg,NEG-C012747,Cc1cccc(-c2cc3ccc(N(C)C)cc3c(NC(=O)CCC(=O)O)n2)c1,train,5,0,1,336130 +neg,NEG-C012748,Cc1cccc(-c2cc3nc(-c4ccc(C)o4)c(C#N)c(N)n3n2)c1,train,4,0,1,240532 +neg,NEG-C012750,Cc1cccc(-c2cncc(C(=O)NC3CCOC3)c2)c1,train,8,0,1,171314 +neg,NEG-C012751,Cc1cccc(-c2nc(C#N)c(NCc3ccccc3Cl)o2)c1,train,8,0,1,199792 +neg,NEG-C012752,Cc1cccc(-c2nc(C(=O)N3CC(=O)N(C)C(C)C3)c(C)[nH]2)c1,train,5,0,1,225093 +neg,NEG-C012754,Cc1cccc(-c2nc(C)c(CCNS(=O)(=O)c3ccccc3F)s2)c1,train,5,0,1,248720 +neg,NEG-C012755,Cc1cccc(-c2nc(NC(=O)CSC(C)(C)C)n[nH]2)n1,train,5,0,1,74339 +neg,NEG-C012756,Cc1cccc(-c2nc3ccccc3c(=O)n2NC(=S)N(C)C)c1,train,8,0,1,211808 +neg,NEG-C012757,Cc1cccc(-c2nc3nc(C)cc(Nc4cccc5nsnc45)n3n2)c1,train,5,0,1,240679 +neg,NEG-C012758,Cc1cccc(-c2nc3nc(CN4CCCC4)cc(=O)n3[nH]2)c1,train,11,0,2,176848 +neg,NEG-C012759,Cc1cccc(-c2nc3sc(N4CCCCC4)nn3c2NC(=O)c2ccnn2C)c1,train,10,0,2,316302 +neg,NEG-C012760,Cc1cccc(-c2ncccc2CNS(=O)(=O)c2cccs2)c1,train,5,0,1,164715 +neg,NEG-C012761,Cc1cccc(-c2nnc(-c3nc(NCCc4cnc[nH]4)c4ccccc4n3)o2)c1,train,5,0,1,330780 +neg,NEG-C012764,Cc1cccc(-n2cc(C(=O)N3CCC(C(=O)O)C3)nn2)c1,train,8,0,1,457490 +neg,NEG-C012765,Cc1cccc(-n2nc3c(c2NC(=O)Cc2cccs2)CSC3)c1C,train,8,0,1,249958 +neg,NEG-C012766,Cc1cccc(-n2ncc(C(=O)O)c2C(F)(F)F)c1,train,10,0,2,35031 +neg,NEG-C012767,Cc1cccc(-n2ncc3c(NCc4cccnc4)ncnc32)c1,train,6,0,1,528118 +neg,NEG-C012769,Cc1cccc(/C=N/Nc2cc(N3CCOCC3)nc(OCCc3ccccn3)n2)c1,train,2,0,1,356377 +neg,NEG-C012770,Cc1cccc(=O)n1CC(C)(O)C(=O)O,train,8,0,1,3948 +neg,NEG-C012771,Cc1cccc(C(=O)N2CCC(CC(=O)O)CC2)c1C,train,5,0,1,147131 +neg,NEG-C012773,Cc1cccc(C(=O)N2CCCCC2C(=O)O)c1,train,8,0,1,69942 +neg,NEG-C012774,Cc1cccc(C(=O)N2CCCCC2C(=O)O)c1C,train,8,0,1,104586 +neg,NEG-C012775,Cc1cccc(C(=O)N2CCC[C@@H]2C(=O)O)c1,train,5,0,1,44153 +neg,NEG-C012776,Cc1cccc(C(=O)N2CCOCC2CC(=O)O)c1Cl,train,4,0,1,65595 +neg,NEG-C012777,Cc1cccc(C(=O)N2N=C(c3ccncc3)CC2(O)C(F)(F)F)c1,train,5,0,1,159237 +neg,NEG-C012778,Cc1cccc(C(=O)NC(=S)NNC(=O)Cc2ccccc2)c1,train,5,0,1,167277 +neg,NEG-C012779,Cc1cccc(C(=O)NC(CC(C)C)C(=O)O)c1,train,5,0,1,74593 +neg,NEG-C012780,Cc1cccc(C(=O)NC(c2nnc(SCC(=O)Nc3nccs3)n2C)C(C)C)c1,train,8,0,1,293687 +neg,NEG-C012781,Cc1cccc(C(=O)NC2(C(=O)O)CCC2)c1,train,8,0,1,44116 +neg,NEG-C012784,Cc1cccc(C(=O)NCC(=O)O)c1,train,8,0,1,1852 +neg,NEG-C012785,Cc1cccc(C(=O)NCC(C)NC(=O)c2cccc(C)c2)c1,train,5,0,1,258871 +neg,NEG-C012786,Cc1cccc(C(=O)NCCc2ccc(C(=O)O)cc2)n1,train,5,0,1,127092 +neg,NEG-C012787,Cc1cccc(C(=O)NCCc2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)n2C)c1,train,5,0,1,495263 +neg,NEG-C012788,Cc1cccc(C(=O)NCCn2cc(-c3ccccc3)nn2)c1F,train,10,0,1,206453 +neg,NEG-C012789,Cc1cccc(C(=O)NCc2nnc3n2CCC(C(F)(F)F)C3)c1,train,5,0,1,130298 +neg,NEG-C012793,Cc1cccc(C(=O)Nc2c(C(=O)N3CCC(C)CC3)[nH]c3ccc(C)cc23)c1,train,8,0,1,368008 +neg,NEG-C012795,Cc1cccc(C(=O)Nc2ccc(-c3ccc(CO)o3)c(Cl)c2)c1,train,8,0,1,241064 +neg,NEG-C012796,Cc1cccc(C(=O)Nc2ccc(C(=O)N/N=C/c3cccnc3)cc2)c1,train,8,0,1,305678 +neg,NEG-C012797,Cc1cccc(C(=O)Nc2ccc(C(=O)c3ccncc3)cc2)c1,train,6,0,1,537211 +neg,NEG-C012798,Cc1cccc(C(=O)Nc2ccc(C(=O)n3nc(C)cc3C)cc2)c1,train,5,0,1,280039 +neg,NEG-C012799,Cc1cccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c1,train,8,0,1,217697 +neg,NEG-C012800,Cc1cccc(C(=O)Nc2cccc(OC(=O)c3cccc(C)c3)c2)c1,train,5,0,1,330880 +neg,NEG-C012801,Cc1cccc(C(=O)Nc2ncc(CN3CCOCC3)s2)c1,train,8,0,1,137978 +neg,NEG-C012802,Cc1cccc(C(=O)Nc2nnc(-c3c(C)cc(C)cc3C)s2)c1,train,5,0,1,249846 +neg,NEG-C012804,Cc1cccc(C(=O)O)c1NC(=O)c1ccncc1,train,8,0,1,453504 +neg,NEG-C012806,Cc1cccc(C(=O)O)c1O,train,5,0,1,438561 +neg,NEG-C012807,Cc1cccc(C(C)C)c1NC(=O)c1cnc(N)cn1,train,5,0,1,99896 +neg,NEG-C012808,Cc1cccc(C(NC(=O)N(C)C2CCOCC2)C(=O)O)c1,train,5,0,1,148539 +neg,NEG-C012810,Cc1cccc(C(c2sc3nc(C)nn3c2O)N2CC(C)OC(C)C2)c1,train,8,0,1,265518 +neg,NEG-C012811,Cc1cccc(C)c1-n1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n2c3ccccc3nc12,train,5,0,1,408632 +neg,NEG-C012812,Cc1cccc(C)c1C(=O)N1CCCC(C(=O)O)C1,train,8,0,1,104618 +neg,NEG-C012813,Cc1cccc(C)c1CNC(=O)c1cn(CC(=O)O)nn1,train,8,0,1,67174 +neg,NEG-C012814,Cc1cccc(C)c1CNc1cc(C(=O)NCCO)cn2c(C)c(C)nc12,train,5,0,1,543287 +neg,NEG-C012815,Cc1cccc(C)c1C[C@@H](NC(=O)OC(C)(C)C)C(=O)O,train,5,0,1,152037 +neg,NEG-C012816,Cc1cccc(C)c1N(CC(=O)Nc1ccc(-c2ncon2)cc1)C(=O)C1CCS(=O)(=O)CC1,train,5,0,1,367486 +neg,NEG-C012817,Cc1cccc(C)c1NC(=O)C1=Cc2cc(Cl)ccc2OC=C1,train,8,0,1,241033 +neg,NEG-C012818,Cc1cccc(C)c1NC(=O)C1CC(=O)N(Cc2ccccc2)C1,train,8,0,1,286937 +neg,NEG-C012821,Cc1cccc(C)c1NC(=O)CNC(=O)c1ccc2[nH]ncc2c1,train,8,0,1,472818 +neg,NEG-C012823,Cc1cccc(C)c1NC(=O)CSc1nc(=O)c2ccccc2[nH]1,train,8,0,1,207198 +neg,NEG-C012824,Cc1cccc(C)c1NC(=O)CSc1ncnc2nc[nH]c12,train,8,0,1,513104 +neg,NEG-C012826,Cc1cccc(C)c1NC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1O,train,16,0,1,89363 +neg,NEG-C012827,Cc1cccc(C)c1NC(=O)c1ccccc1C(=O)O,train,5,0,1,125077 +neg,NEG-C012828,Cc1cccc(C)c1NC(=O)c1ccccc1NC(=O)c1ccccc1,train,8,0,1,331442 +neg,NEG-C012829,Cc1cccc(C)c1NC(=O)c1cnn(CCN2CCCCC2)c1,train,5,0,1,268673 +neg,NEG-C012830,Cc1cccc(C)c1NC1=NC(=S)N(CC#N)C12CCC(C)CC2,train,8,0,1,265880 +neg,NEG-C012831,Cc1cccc(C)c1NCC(=O)O,train,4,0,1,3649 +neg,NEG-C012832,Cc1cccc(C)c1NS(=O)(=O)c1c(C)cc(C)c(-n2cnnn2)c1C,train,8,0,1,222203 +neg,NEG-C012834,Cc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=O)C2CC2)cc1,train,8,0,1,217600 +neg,NEG-C012835,Cc1cccc(C)c1OCC(=O)NNC(=S)NC(=O)C1CC1,train,8,0,1,459283 +neg,NEG-C012837,Cc1cccc(C)c1OCC(=O)Nc1cccc(NC(=O)COc2c(C)cccc2C)c1,train,5,0,1,386221 +neg,NEG-C012838,Cc1cccc(C)c1OCC(=O)Nc1nnc(C2CCCO2)s1,train,5,0,1,138942 +neg,NEG-C012841,Cc1cccc(C2(NC(=O)C3CCS(=O)(=O)c4ccccc43)CCCC2)c1,train,5,0,1,340359 +neg,NEG-C012842,Cc1cccc(C2=NC3(CCN(C(=O)Nc4ccccc4C(F)(F)F)CC3)NC2=O)c1,train,8,0,1,489514 +neg,NEG-C012845,Cc1cccc(CC(=O)NCC(O)c2ccc(-c3ccco3)o2)c1,train,5,0,1,250882 +neg,NEG-C012848,Cc1cccc(CC(=O)Nc2cc(-c3cccs3)nn2-c2nc(=O)c3c([nH]2)CCCC3)c1,train,1,0,1,364871 +neg,NEG-C012850,Cc1cccc(CCN2CCC(C(=O)c3ccc(NS(C)(=O)=O)cc3)CC2)n1,train,5,0,1,323043 +neg,NEG-C012852,Cc1cccc(CCNC(=O)N2CCc3ccc(O)cc3C2)c1,train,5,0,1,258779 +neg,NEG-C012854,Cc1cccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc(-c4cc(C)[nH]n4)o3)CC2)c1,train,8,0,1,545991 +neg,NEG-C012855,Cc1cccc(CNC2(C(N)=O)CCS(=O)(=O)CC2)c1,train,5,0,1,75306 +neg,NEG-C012856,Cc1cccc(CS(=O)(=O)NCC(O)Cc2ccccc2)c1,train,8,0,1,469786 +neg,NEG-C012858,Cc1cccc(CS(=O)(=O)NCc2ccc(-c3ccco3)nc2)c1,train,6,0,1,210479 +neg,NEG-C012861,Cc1cccc(CS(=O)(=O)Nc2ccc3c(c2)CCC(=O)N3C)c1,train,8,0,1,217674 +neg,NEG-C012864,Cc1cccc(CS(=O)(=O)Nc2cnn(C3CCOCC3)c2)c1,train,8,0,1,145810 +neg,NEG-C012866,Cc1cccc(Cn2cc(C(=O)O)c(S(=O)(=O)N3CCSCC3)n2)c1,train,5,0,1,139454 +neg,NEG-C012867,Cc1cccc(Cn2nccc2NC(=O)C2CCOCC2)c1,train,8,0,1,182944 +neg,NEG-C012868,Cc1cccc(F)c1CNC(=O)C1CC(=O)N(C2CCCC2)C1,train,5,0,1,227031 +neg,NEG-C012871,Cc1cccc(N2C(=O)NC(CCC(=O)N3Cc4ccccc4-c4ccccc4C3)C2=O)c1,train,5,0,1,391427 +neg,NEG-C012872,Cc1cccc(N2CC(C(=O)Nc3ccnn3C(C)(C)C)CC2=O)c1C,train,8,0,1,296754 +neg,NEG-C012873,Cc1cccc(N2CC(C(=O)O)CC2=O)c1C,train,8,0,1,44206 +neg,NEG-C012876,Cc1cccc(N2CCN(C(=O)c3[nH]nc4c(=O)[nH]cnc34)CC2)c1C,train,5,0,1,219678 +neg,NEG-C012878,Cc1cccc(N2N=C(C(=O)O)CCC2=O)c1,train,5,0,1,24302 +neg,NEG-C012879,Cc1cccc(NC(=O)C2CCCN(c3ncnc4onc(-c5ccc(F)cc5)c34)C2)n1,train,8,0,1,349860 +neg,NEG-C012880,Cc1cccc(NC(=O)C2CCN(c3ccc(C4CC4)nn3)CC2)c1,train,5,0,1,539842 +neg,NEG-C012882,Cc1cccc(NC(=O)CCCCC(=O)Nc2cccc(C)c2)c1,train,8,0,1,292340 +neg,NEG-C012883,Cc1cccc(NC(=O)CCSc2nnnn2-c2ccccc2)c1,train,5,0,1,169222 +neg,NEG-C012884,Cc1cccc(NC(=O)CCc2nc3cc(Cl)ccc3n(CC(C)C)c2=O)c1,train,8,0,1,337075 +neg,NEG-C012886,Cc1cccc(NC(=O)COC(=O)C2C3CCC(C3)C2C(=O)c2ccccc2)c1C,train,5,0,1,378538 +neg,NEG-C012887,Cc1cccc(NC(=O)CS(=O)(=O)c2ccc3ccccc3c2)c1,train,8,0,1,244309 +neg,NEG-C012888,Cc1cccc(NC(=O)Cc2csc(Nc3ccccc3)n2)c1C,train,5,0,1,249819 +neg,NEG-C012889,Cc1cccc(NC(=O)Cn2c(=O)n(-c3ccccc3)c3ncccc32)c1C,train,5,0,1,331879 +neg,NEG-C012891,Cc1cccc(NC(=O)N2CCC(C(=O)O)CC2)c1,train,5,0,1,71620 +neg,NEG-C012894,Cc1cccc(NC(=O)N2CCCC(CC(=O)O)C2)c1,train,5,0,1,105786 +neg,NEG-C012900,Cc1cccc(NC(=O)NCC(=O)O)c1,train,5,0,1,446809 +neg,NEG-C012901,Cc1cccc(NC(=O)NCCn2nc(-c3ccco3)ccc2=O)c1,train,5,0,1,529362 +neg,NEG-C012902,Cc1cccc(NC(=O)NCc2cncc(-c3ccsc3)c2)c1,train,3,0,1,207751 +neg,NEG-C012903,Cc1cccc(NC(=O)NNC(=O)c2ccc(Cl)c(Cl)c2)c1,train,8,0,1,85041 +neg,NEG-C012906,Cc1cccc(NC(=O)c2[nH]c(C)c(S(=O)(=O)N3CCCC3)c2C)c1C,train,4,0,1,535895 +neg,NEG-C012908,Cc1cccc(NC(=O)c2cc(-c3ccncc3)nc3ccccc23)c1,train,8,0,1,328729 +neg,NEG-C012909,Cc1cccc(NC(=O)c2ccc(C(=O)c3ccccc3)o2)c1,train,5,0,1,532624 +neg,NEG-C012910,Cc1cccc(NC(=O)c2ccc(C(F)(F)F)cc2C(=O)O)n1,train,5,0,1,82514 +neg,NEG-C012911,Cc1cccc(NC(=O)c2cccc(NC(=O)c3cccs3)c2)c1,train,8,0,1,241576 +neg,NEG-C012912,Cc1cccc(NC(=S)N/N=C/c2ccc3c(c2)OCO3)c1,train,5,0,1,124082 +neg,NEG-C012913,Cc1cccc(NC(=S)NC(=O)CC2CC(C)(C)OC2=O)c1,train,8,0,1,142626 +neg,NEG-C012914,Cc1cccc(NC(=S)NNC(=O)Cn2nc(C)cc2C)c1,train,8,0,1,104275 +neg,NEG-C012915,Cc1cccc(NC(=S)NNC(=O)c2ccc3c(c2)OCO3)c1,train,8,0,1,516391 +neg,NEG-C012916,Cc1cccc(NC2=NC(=S)N(CC#N)C23CCCCC3)c1,train,8,0,1,525030 +neg,NEG-C012918,Cc1cccc(NCc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)c1,train,6,0,1,481536 +neg,NEG-C012919,Cc1cccc(NS(=O)(=O)c2c(C)sc(C)c2-c2n[nH]c(C)c2C)c1,train,5,0,1,220982 +neg,NEG-C012922,Cc1cccc(NS(=O)(=O)c2cccs2)c1NS(=O)(=O)c1cccs1,train,8,0,1,512824 +neg,NEG-C012923,Cc1cccc(Nc2cc(Cl)nc(SCC(=O)O)n2)c1C,train,5,0,1,453764 +neg,NEG-C012924,Cc1cccc(Nc2ccccc2C(=O)O)c1C,train,12,0,1,91482 +neg,NEG-C012925,Cc1cccc(Nc2ccncc2S(=O)(=O)NC(=O)NC(C)C)c1,train,13,0,1,143921 +neg,NEG-C012926,Cc1cccc(Nc2nc(=O)c(Cc3ccc(F)cc3)n[nH]2)c1C,train,8,0,1,206512 +neg,NEG-C012927,Cc1cccc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)ncc2C(N)=O)c1,train,3,0,1,232280 +neg,NEG-C012928,Cc1cccc(Nc2nc3nonc3nc2N2CCC(C)CC2)c1C,train,8,0,1,226303 +neg,NEG-C012929,Cc1cccc(Nc2ncnc3c2sc2c(C)cc(C)nc23)c1,train,4,0,1,204949 +neg,NEG-C012931,Cc1cccc(OCC(=O)N2CCCC(C)(C(=O)NCc3cccc(F)c3)C2)c1,train,5,0,1,356713 +neg,NEG-C012932,Cc1cccc(OCC(=O)NC(=S)NNC(=O)c2ccncc2)c1,train,16,0,2,128450 +neg,NEG-C012933,Cc1cccc(OCC(=O)NC2CCCC(OC(=O)Nc3ccc(F)cc3)C2)c1,train,5,0,1,339101 +neg,NEG-C012935,Cc1cccc(OCC(=O)NCCCNC(=O)c2ccc(C)nc2)c1,train,8,0,1,262111 +neg,NEG-C012937,Cc1cccc(OCC(=O)NNC(=S)NCc2ccccc2)c1,train,8,0,1,524034 +neg,NEG-C012938,Cc1cccc(OCC(=O)Nc2ccc(Cl)c(N3CCCS3(=O)=O)c2)c1,train,5,0,1,473479 +neg,NEG-C012940,Cc1cccc(OCC(=O)Nc2cccc(NC(=O)C3CC3)c2C)c1,train,5,0,1,483236 +neg,NEG-C012941,Cc1cccc(OCC(=O)Nc2cccc3nc(C)ccc23)c1,train,5,0,1,246001 +neg,NEG-C012942,Cc1cccc(OCCC(=O)Nc2cn[nH]c2C2CCNC2)c1,train,5,0,1,187617 +neg,NEG-C012943,Cc1cccc(OCCCSCc2nc3ccccc3[nH]2)c1,train,16,0,2,218163 +neg,NEG-C012944,Cc1cccc(OCCSc2nc(=O)c3ccccc3[nH]2)c1,train,5,0,1,164545 +neg,NEG-C012946,Cc1cccc(OCc2nc(C#N)c(NCc3ccc(F)cc3)o2)c1,train,5,0,1,241380 +neg,NEG-C012947,Cc1cccc(Oc2ccc(NC(=O)NC3(C)CCOCC3)cn2)c1C,train,5,0,1,484254 +neg,NEG-C012948,Cc1cccc(S(=O)(=O)N2CCC(C(=O)O)(C(F)(F)F)C2)c1,train,5,0,1,451431 +neg,NEG-C012949,Cc1cccc(S(=O)(=O)N2CCOC(C(=O)O)C2)c1F,train,8,0,1,449792 +neg,NEG-C012950,Cc1cccc(S(=O)(=O)NC(CO)C(=O)O)c1,train,8,0,1,4146 +neg,NEG-C012951,Cc1cccc(S(=O)(=O)NC2(C#N)CC2(C)C)c1Br,train,5,0,1,42751 +neg,NEG-C012952,Cc1cccc(S(=O)(=O)NCCC(O)c2cc3ccccc3o2)c1,train,16,0,2,474014 +neg,NEG-C012953,Cc1cccc(S(=O)(=O)NCCCc2cnc3cc(C)nn3c2)c1,train,5,0,1,524938 +neg,NEG-C012954,Cc1cccc(S(=O)(=O)Nc2ccc(C(=O)O)c(F)c2)c1,train,7,0,1,509020 +neg,NEG-C012957,Cc1cccc2[nH]c(SCC(=O)N(c3ccccc3)C(C)C)nc12,train,13,0,2,256633 +neg,NEG-C012958,Cc1cccc2[nH]cc(C(=O)O)c12,train,5,0,1,9663 +neg,NEG-C012959,Cc1cccc2[nH]cc(CCNC(=O)NC3CCOCC3)c12,train,8,0,1,470226 +neg,NEG-C012960,Cc1cccc2c(=O)c(C(=O)O)c[nH]c12,train,8,0,1,21059 +neg,NEG-C012962,Cc1cccc2c(CC(=O)N3CCCCC3c3ncon3)c[nH]c12,train,1,0,1,218489 +neg,NEG-C012963,Cc1cccc2c(CC(=O)NS(=O)(=O)c3cc(Br)cc(C#N)c3)c[nH]c12,train,5,0,1,199591 +neg,NEG-C012964,Cc1cccc2c(CC(=O)Nc3ccc(Cl)cc3)noc12,train,8,0,1,118464 +neg,NEG-C012966,Cc1cccc2c1OC(C(=O)O)C2,train,5,0,1,768 +neg,NEG-C012967,Cc1cccc2c1ccn2CC(=O)N[C@H](CCCNC(N)=O)C(=O)O,train,5,0,1,525986 +neg,NEG-C012968,Cc1cccc2c1ccn2CC(=O)O,train,4,0,1,447824 +neg,NEG-C012969,Cc1cccc2cc(C(=O)N3CSCC3C(=O)NCC3CC3)[nH]c12,train,5,0,1,220777 +neg,NEG-C012970,Cc1cccc2cc(C(=O)O)[nH]c12,train,7,0,1,9655 +neg,NEG-C012973,Cc1cccc2sc(N(Cc3ccccc3)C(=O)c3ccno3)nc12,train,7,0,1,477889 +neg,NEG-C012974,Cc1cccc2sc(NC(=O)C3CCCCC3C(=O)O)nc12,train,5,0,1,134937 +neg,NEG-C012976,Cc1cccc2sc(NC(=O)Nc3ccc(Cl)cc3)nc12,train,8,0,1,83303 +neg,NEG-C012980,Cc1ccccc1-c1cc(C(=O)Nc2nncs2)c2ccccc2n1,train,8,0,1,477733 +neg,NEG-C012981,Cc1ccccc1-c1cc(C(=O)O)[nH]n1,train,8,0,1,503527 +neg,NEG-C012983,Cc1ccccc1-c1nc(C)c(CNC(=O)Cn2cccn2)s1,train,2,0,1,172869 +neg,NEG-C012985,Cc1ccccc1-c1nnc(COc2ccc(NC(=O)Cc3cccs3)cc2)o1,train,8,0,1,330532 +neg,NEG-C012986,Cc1ccccc1-c1nnc(CSc2ccc(NC(=O)C3CC3)cc2)o1,train,8,0,1,280152 +neg,NEG-C012987,Cc1ccccc1-c1nnc(NC(=O)CCc2ccccc2)s1,train,5,0,1,207764 +neg,NEG-C012990,Cc1ccccc1-c1noc(C)c1C(=O)O,train,5,0,1,23148 +neg,NEG-C012991,Cc1ccccc1-c1noc(CS(=O)(=O)c2ccc(Cl)cc2)n1,train,4,0,1,118580 +neg,NEG-C012993,Cc1ccccc1-n1c(Cn2nc(-c3cccc(O)c3)c3c(N)ncnc32)nc2cccc(C)c2c1=O,train,5,0,1,397631 +neg,NEG-C012994,Cc1ccccc1-n1c([C@H](C)Nc2nc(N)nc3nc[nH]c23)nc2cccc(C)c2c1=O,train,5,0,1,351609 +neg,NEG-C012995,Cc1ccccc1-n1nc2c(c1NC(=O)c1nc3ccccc3s1)CSC2,train,8,0,1,275774 +neg,NEG-C012996,Cc1ccccc1-n1ncc(C(=O)O)c1C(F)F,train,8,0,1,21704 +neg,NEG-C012997,Cc1ccccc1-n1ncc2c(NCc3ccc(F)cc3)ncnc21,train,6,0,1,241411 +neg,NEG-C012998,Cc1ccccc1C(=O)N1CCCCC1C(=O)O,train,8,0,1,69958 +neg,NEG-C012999,Cc1ccccc1C(=O)N1CCc2cc(-c3nc(NC(=O)Cc4ccc5c(c4)OCO5)sc3C)ccc21,train,5,0,1,401733 +neg,NEG-C013003,Cc1ccccc1C(=O)NC1CCN(c2ncnc3nc[nH]c23)CC1,train,5,0,1,474365 +neg,NEG-C013004,Cc1ccccc1C(=O)NCC(=O)N1CCCC(n2cncn2)C1,train,5,0,1,184527 +neg,NEG-C013005,Cc1ccccc1C(=O)NCC(=O)O,train,9,0,1,1847 +neg,NEG-C013006,Cc1ccccc1C(=O)NCC(C)NC(=O)c1ccccc1C,train,8,0,1,258858 +neg,NEG-C013007,Cc1ccccc1C(=O)NCC(O)c1ccc(-c2ccsc2)o1,train,3,0,1,208179 +neg,NEG-C013008,Cc1ccccc1C(=O)NCCn1nc(C(F)(F)F)cc1C1CC1,train,4,0,1,170730 +neg,NEG-C013009,Cc1ccccc1C(=O)NCc1ccc(C(=O)c2ccco2)s1,train,1,0,1,202665 +neg,NEG-C013010,Cc1ccccc1C(=O)NNC(=O)Nc1ccc(Cl)cc1,train,8,0,1,512656 +neg,NEG-C013011,Cc1ccccc1C(=O)NNc1ncnc2sc3c(c12)CCCC3,train,5,0,1,211816 +neg,NEG-C013012,Cc1ccccc1C(=O)Nc1ccc(-c2ccc3nnc(-c4ccccn4)n3n2)cc1,train,8,0,1,361872 +neg,NEG-C013013,Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(N(C)C)c3ccccc32)cc1,train,8,0,1,392638 +neg,NEG-C013016,Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N[C@@H]2CCN(C(=O)[C@H](C)N)C[C@H]2C)c2ccccc12,train,4,0,1,394652 +neg,NEG-C013017,Cc1ccccc1C(=O)Nc1cccc(NC(=O)Cc2ccccc2)c1,train,8,0,1,331455 +neg,NEG-C013018,Cc1ccccc1C(=O)Nc1ccccc1NC(=O)Nc1cccs1,train,8,0,1,478202 +neg,NEG-C013020,Cc1ccccc1C(=O)Nc1sc2c(c1C(=O)NCc1ccco1)CCC2,train,8,0,1,308708 +neg,NEG-C013022,Cc1ccccc1C(C(=O)NC1CCCCC1)N(C(=O)Cn1ccnc1C)c1cccc(F)c1,train,7,0,1,394277 +neg,NEG-C013023,Cc1ccccc1C(C(=O)NC1CCCCC1)N(C(=O)Cn1cnc2ccccc21)c1cccc(F)c1,train,5,0,1,405875 +neg,NEG-C013024,Cc1ccccc1C(C(=O)O)N(C)Cc1cnn(C)c1,train,4,0,1,102607 +neg,NEG-C013025,Cc1ccccc1C1(C(=O)O)CCOCC1,train,4,0,1,46281 +neg,NEG-C013026,Cc1ccccc1C1=NCC(=S)Nc2ccc(Cl)cc21,train,5,0,1,118692 +neg,NEG-C013027,Cc1ccccc1C1CC(N(C(=O)c2cncc(O)c2)C2CC2)C1,train,5,0,1,286790 +neg,NEG-C013028,Cc1ccccc1C1CCN(C(=O)c2ccc3n[nH]nc3c2)CC1,train,6,0,1,253495 +neg,NEG-C013029,Cc1ccccc1C1NC(=O)NC2=C1C(=O)N(CCc1ccccc1)C2,train,5,0,1,311018 +neg,NEG-C013030,Cc1ccccc1CC(=O)N1CCC(CC(=O)O)CC1,train,5,0,1,147113 +neg,NEG-C013031,Cc1ccccc1CC(C)(C)NC(=O)C1CCC(=O)N1,train,5,0,1,463850 +neg,NEG-C013032,Cc1ccccc1CC(C)(C)NCC(O)c1ccc(O)c2c1OCC(=O)N2,train,8,0,1,321767 +neg,NEG-C013034,Cc1ccccc1CCC(=O)NC(c1cccnc1)C1CCOCC1,train,4,0,1,488038 +neg,NEG-C013035,Cc1ccccc1CN(c1ccc(C(=O)Nc2ccc(F)cc2F)cc1)S(C)(=O)=O,train,8,0,1,489319 +neg,NEG-C013037,Cc1ccccc1CNS(=O)(=O)c1ccc(Br)s1,train,5,0,1,23393 +neg,NEG-C013038,Cc1ccccc1CN[C@@H]1CC(Cn2cc(C(=O)O)cn2)C[C@H]1O,train,5,0,1,228016 +neg,NEG-C013039,Cc1ccccc1CNc1ccc(-c2nn3c(C)nnc3s2)cc1,train,5,0,1,208072 +neg,NEG-C013040,Cc1ccccc1CS(=O)(=O)NC(=O)CN1CCc2ccccc2C1=O,train,8,0,1,253240 +neg,NEG-C013042,Cc1ccccc1CSCCNS(=O)(=O)c1cccs1,train,8,0,1,69918 +neg,NEG-C013045,Cc1ccccc1N1C(=O)c2cc(S(N)(=O)=O)c(Cl)cc2NC1C,train,5,0,1,125735 +neg,NEG-C013046,Cc1ccccc1N1CC(C(=O)Nc2ccc3ccccc3c2)CC1=O,train,5,0,1,331432 +neg,NEG-C013047,Cc1ccccc1N1CC(C(=O)O)CC1=O,train,8,0,1,25794 +neg,NEG-C013049,Cc1ccccc1N1CCN(C(=O)Nc2ccc(F)c(Cl)c2)CC1,train,5,0,1,529487 +neg,NEG-C013051,Cc1ccccc1N1CCN(CCC(=O)Nc2ccc(F)cc2)CC1,train,3,0,1,291939 +neg,NEG-C013052,Cc1ccccc1N1CCn2c1nc1c2c(=O)n(CC(=O)O)c(=O)n1C,train,7,0,1,523367 +neg,NEG-C013053,Cc1ccccc1NC(=O)C1CCc2ccccc2N1C(=O)c1ccc2c(c1)C(=O)N(C)C2=O,train,5,0,1,390982 +neg,NEG-C013054,Cc1ccccc1NC(=O)CCS(=O)(=O)c1ccccc1,train,8,0,1,132566 +neg,NEG-C013055,Cc1ccccc1NC(=O)CN1c2cc(F)ccc2N(C)S1(=O)=O,train,5,0,1,126610 +neg,NEG-C013056,Cc1ccccc1NC(=O)CSc1n[nH]c(-c2ccc(Cl)cc2)n1,train,8,0,1,522194 +neg,NEG-C013057,Cc1ccccc1NC(=O)Cn1ccnc1C1CC1,train,5,0,1,458219 +neg,NEG-C013058,Cc1ccccc1NC(=O)Cn1nc(-c2cccnc2)n(C2CC2)c1=O,train,8,0,1,250245 +neg,NEG-C013059,Cc1ccccc1NC(=O)N1CCC(N(C)c2ccncn2)CC1,train,4,0,1,229036 +neg,NEG-C013061,Cc1ccccc1NC(=O)NCC(O)c1ccc(-c2ccco2)s1,train,5,0,1,210532 +neg,NEG-C013062,Cc1ccccc1NC(=O)NCC(O)c1ccc2c(ccn2C)c1,train,8,0,2,255821 +neg,NEG-C013063,Cc1ccccc1NC(=O)NCC(OCCO)c1cccs1,train,5,0,1,142562 +neg,NEG-C013064,Cc1ccccc1NC(=O)NCC1(c2cccs2)CCOCC1,train,6,0,1,475203 +neg,NEG-C013065,Cc1ccccc1NC(=O)NCCc1nc(-c2cccs2)cn1C,train,5,0,1,219397 +neg,NEG-C013066,Cc1ccccc1NC(=O)NCc1cc(-c2ccncc2)nn1C,train,7,0,1,214652 +neg,NEG-C013067,Cc1ccccc1NC(=O)NCc1cc(-c2ccoc2)cs1,train,8,0,1,164529 +neg,NEG-C013068,Cc1ccccc1NC(=O)Nc1cnc(N(C)C)nc1N(C)C,train,8,0,1,520716 +neg,NEG-C013069,Cc1ccccc1NC(=O)c1cc(C#N)c2c3ccccc3ccn12,train,6,0,1,302905 +neg,NEG-C013071,Cc1ccccc1NC(=O)c1cc2c(C)nn(-c3ccccc3)c2s1,train,5,0,1,481544 +neg,NEG-C013074,Cc1ccccc1NC(=O)c1nnn2c1c(=O)[nH]c1cc(F)ccc12,train,8,0,1,521614 +neg,NEG-C013075,Cc1ccccc1NC(=O)c1sc(NC(=O)c2ccncc2)c(C(=O)OC(C)C)c1C,train,6,0,1,352426 +neg,NEG-C013077,Cc1ccccc1NC(S)=NCCOc1ccccc1Cc1ccccc1,train,5,0,1,492296 +neg,NEG-C013078,Cc1ccccc1NCc1nnc(SCC(=O)c2cccs2)o1,train,5,0,1,124258 +neg,NEG-C013079,Cc1ccccc1NS(=O)(=O)c1ccc(-c2ccc(-n3cnnn3)cc2)cc1,train,8,0,1,276827 +neg,NEG-C013080,Cc1ccccc1NS(=O)(=O)c1cccc2ncccc12,train,8,0,1,120971 +neg,NEG-C013082,Cc1ccccc1OCC(=O)NC(=S)Nc1ccccc1F,train,5,0,1,123487 +neg,NEG-C013085,Cc1ccccc1OCC(=O)NCC(C)(O)c1ccc2c(c1)OCO2,train,1,0,1,257785 +neg,NEG-C013086,Cc1ccccc1OCC(=O)NCC(O)(c1cccs1)c1cccs1,train,5,0,1,250817 +neg,NEG-C013087,Cc1ccccc1OCC(=O)NCC(O)(c1ccoc1)c1ccco1,train,5,0,1,251054 +neg,NEG-C013088,Cc1ccccc1OCC(=O)NCC(c1ccccc1)c1c[nH]c2ccccc12,train,3,0,1,375451 +neg,NEG-C013090,Cc1ccccc1OCC(=O)NCC1CN(c2cccc(Cl)c2)C(=O)O1,train,3,0,1,248288 +neg,NEG-C013091,Cc1ccccc1OCC(=O)NCCCNC(=O)c1ccco1,train,5,0,1,524735 +neg,NEG-C013092,Cc1ccccc1OCC(=O)NCc1cncc(-c2ccsc2)c1,train,5,0,1,246123 +neg,NEG-C013094,Cc1ccccc1OCC(=O)NN=C1CC(=O)CC(C)(C)C1,train,8,0,1,186803 +neg,NEG-C013096,Cc1ccccc1OCC(=O)Nc1nc(-c2ccncc2)cs1,train,5,0,1,162208 +neg,NEG-C013097,Cc1ccccc1OCC(O)Cn1c(NCc2ccco2)nc2c1c(=O)n(C)c(=O)n2C,train,8,0,1,340164 +neg,NEG-C013098,Cc1ccccc1S(=O)(=O)NC(=O)C1CCN(C)C(=O)C1,train,8,0,1,71760 +neg,NEG-C013099,Cc1ccccc1S(=O)(=O)NC1CCN(C(=O)C2CC2)CC1,train,5,0,1,148384 +neg,NEG-C013100,Cc1ccccc1S(=O)(=O)Nc1ccc2c(c1)Cc1ccccc1-2,train,6,0,1,481691 +neg,NEG-C013101,Cc1ccccc1S(=O)(=O)Nc1nc2nc3ccccc3n2cc1C#N,train,8,0,1,199369 +neg,NEG-C013104,Cc1cccnc1NC(=O)Cn1cnc(-c2ccccc2)cc1=O,train,5,0,1,204650 +neg,NEG-C013105,Cc1cccnc1NC(=O)c1c[nH]c2c(Cl)cccc2c1=O,train,5,0,1,117004 +neg,NEG-C013107,Cc1ccn(-c2cc(Cl)ccc2[C@@H](Oc2cc(-c3ccc(C[C@H](N)C(=O)O)cc3)nc(N)n2)C(F)(F)F)n1,train,13,0,1,374246 +neg,NEG-C013108,Cc1ccn(-c2cccc(C(=O)O)c2)n1,train,5,0,1,503597 +neg,NEG-C013110,Cc1ccn(-c2ccccc2C(=O)O)n1,train,4,0,1,503592 +neg,NEG-C013111,Cc1ccn(-c2ccccc2NC(=O)N2CCN(C(=O)C(C)O)CC2)n1,train,5,0,1,229474 +neg,NEG-C013115,Cc1ccn2c(=O)c(NC(=O)Nc3ccc(C)c(F)c3)c(C)nc2c1,train,5,0,1,206643 +neg,NEG-C013118,Cc1ccn2c(NC(=O)C3CC3)c(-c3ccc(F)cc3)nc2c1,train,13,0,2,203691 +neg,NEG-C013119,Cc1ccn2c(NC(=O)c3cc(F)ccc3Cl)nnc2c1,train,5,0,1,55202 +neg,NEG-C013121,Cc1ccnc(C(C)C)c1NC(=O)c1cc(Cl)c(Cl)nc1Cl,train,6,0,1,86806 +neg,NEG-C013123,Cc1ccnc(NC(=O)c2c[nH]c3c(C(F)(F)F)cccc3c2=O)c1,train,8,0,1,156715 +neg,NEG-C013126,Cc1ccnc(NC(=S)NC(=O)c2cc(I)ccc2Cl)c1,train,5,0,1,508821 +neg,NEG-C013127,Cc1ccnc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)c1,train,5,0,1,522163 +neg,NEG-C013129,Cc1ccnc2ccc(C(=O)NC3(c4nn[nH]n4)CCCC3)cc12,train,8,0,1,173135 +neg,NEG-C013131,Cc1ccncc1CC(=O)N1CCC([C@@H]2CC[C@H](C(=O)O)O2)CC1,train,4,0,1,231097 +neg,NEG-C013133,Cc1ccncc1NC(=O)CC(C)(C)c1ccccc1,train,3,0,1,179623 +neg,NEG-C013134,Cc1ccncc1NC(=O)CN1C(=O)COc2ccc(Cl)cc21,train,5,0,1,120043 +neg,NEG-C013137,Cc1ccncc1Nc1nc(CN2C(=O)CCC2=O)cs1,train,5,0,1,61857 +neg,NEG-C013138,Cc1ccoc1C(=O)NC1(C(=O)O)CC1,train,5,0,1,2202 +neg,NEG-C013139,Cc1ccoc1C(=O)NC1(C(=O)O)CCSC1,train,8,0,1,15238 +neg,NEG-C013140,Cc1ccoc1C(=O)NC1CCC(C(=O)O)C1,train,8,0,1,450245 +neg,NEG-C013141,Cc1ccoc1C(=O)Nc1cc(Cl)cc(C(=O)O)c1,train,6,0,1,35979 +neg,NEG-C013142,Cc1ccoc1CN(C)C(=O)c1ccc2c(c1)[nH]c(=O)n2C1CCCC1,train,4,0,1,289693 +neg,NEG-C013146,Cc1ccsc1C(=O)NCC(=O)Nc1nc2ccccc2[nH]1,train,8,0,1,88293 +neg,NEG-C013147,Cc1ccsc1C(=O)NNC(=O)Nc1ccc(Cl)c(Cl)c1,train,13,0,2,36398 +neg,NEG-C013148,Cc1ccsc1C(=O)Nc1cnc(-c2ccc(Cl)cc2)nc1,train,8,0,1,117128 +neg,NEG-C013150,Cc1ccsc1C(O)CNC(=O)c1ccc2c(c1)OCO2,train,7,0,1,91692 +neg,NEG-C013151,Cc1ccsc1C(O)CNS(=O)(=O)CCc1ccccc1,train,16,0,2,459384 +neg,NEG-C013152,Cc1ccsc1CCC(=O)NCc1ccnc(-c2ccsc2)c1,train,4,0,1,211202 +neg,NEG-C013153,Cc1ccsc1CCC(=O)NCc1cncc(-c2ccoc2)c1,train,4,0,1,209992 +neg,NEG-C013154,Cc1ccsc1S(=O)(=O)N1CCC(C(=O)O)C(F)(F)C1,train,5,0,1,14241 +neg,NEG-C013155,Cc1ccsc1S(=O)(=O)N1CCC(OCC(=O)O)CC1,train,8,0,1,31055 +neg,NEG-C013156,Cc1ccsc1S(=O)(=O)NC(=O)C(F)(F)C1CCOCC1,train,7,0,1,505857 +neg,NEG-C013157,Cc1ccsc1S(=O)(=O)NC(C)CC(=O)O,train,5,0,1,442285 +neg,NEG-C013158,Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1,train,16,0,2,497284 +neg,NEG-C013160,Cc1cn(-c2ccc(NC(=O)Nc3ccccc3C)cc2)nn1,train,5,0,1,523125 +neg,NEG-C013161,Cc1cn(-c2ccccc2)nc1/C=N/NC(=O)c1ccncc1,train,5,0,1,162685 +neg,NEG-C013162,Cc1cn(C(=O)c2c(-c3c(Cl)cc(Cl)cc3Cl)noc2C(C)(C)F)c2cccc(/C=C/C(=O)O)c12,train,5,0,1,494528 +neg,NEG-C013164,Cc1cn(C2CCCCC2)nc1NC(=O)NC(C)C1CCC(F)(F)CC1,train,5,0,1,272227 +neg,NEG-C013165,Cc1cn(CC(=O)O)nc1C(F)(F)F,train,8,0,1,433177 +neg,NEG-C013167,Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O,train,5,0,1,4573 +neg,NEG-C013171,Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O,train,13,0,1,3484 +neg,NEG-C013172,Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O,train,8,0,1,4872 +neg,NEG-C013173,Cc1cn2c(CN(C)C(=O)c3cn[nH]c3)c(C)nc2s1,train,5,0,1,43914 +neg,NEG-C013174,Cc1cn2c(S(=O)(=O)NC3CCCCC3)c(C(C)C)nc2s1,train,5,0,1,515017 +neg,NEG-C013175,Cc1cn2c(n1)C(C)CC(C(=O)O)C2,train,8,0,1,502900 +neg,NEG-C013176,Cc1cn2nc(C(=O)Nc3nc4c(C)cccc4s3)ccc2n1,train,5,0,1,119505 +neg,NEG-C013177,Cc1cn2nc(NCC3(N4CCSCC4)CCCC3)sc2n1,train,8,0,1,113069 +neg,NEG-C013179,Cc1cn[nH]c1C(=O)N1CCN(C(=O)c2[nH]ncc2C)[C@@H]2CCCC[C@H]21,train,5,0,1,232428 +neg,NEG-C013180,Cc1cn[nH]c1C(=O)N1CCOCC1CC(=O)O,train,5,0,1,16533 +neg,NEG-C013184,Cc1cnc(-c2ccc(OC(F)(F)F)cc2)n1Cc1ccccc1OCCC[C@@H](C)CC(=O)O,train,8,0,1,550430 +neg,NEG-C013187,Cc1cnc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)cn1,train,16,0,1,323446 +neg,NEG-C013188,Cc1cnc(C(=O)N[C@H]2CCCCC/C=C\[C@@H]3C[C@@]3(C(=O)NS(=O)(=O)C3CC3)NC(=O)[C@@H]3C[C@@H](Oc4nc5ccccc5c5ccccc45)CN3C2=O)cn1,train,16,0,1,419515 +neg,NEG-C013189,Cc1cnc(C(=O)Nc2cccc(-c3nc(C)c(C)[nH]3)c2)cn1,train,5,0,1,523076 +neg,NEG-C013190,Cc1cnc(C(C)NC(=O)[C@H]2CCCC(=O)N2)s1,train,5,0,1,506011 +neg,NEG-C013194,Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1,train,13,0,1,509503 +neg,NEG-C013196,Cc1cnc(NC(=O)CSc2n[nH]c(C(NC(=O)c3ccc(Cl)cc3Cl)C(C)C)n2)s1,train,8,0,1,251290 +neg,NEG-C013198,Cc1cnc(NC(=O)Nc2cc(Br)c(C)cc2OC[C@@H]2CNCCO2)cn1,train,1,0,1,530796 +neg,NEG-C013201,Cc1cnc(NC(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCCC2)s1,train,5,0,1,188758 +neg,NEG-C013202,Cc1cnc(NC(=O)c2ccc(COc3ccccc3Cl)o2)s1,train,4,0,1,118584 +neg,NEG-C013204,Cc1cnc(Nc2ccc(F)cc2Cl)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2cccc(Cl)c2)c1,train,5,0,1,362133 +neg,NEG-C013205,Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1,train,5,0,1,496515 +neg,NEG-C013207,Cc1cnc2c(c1)c(C1CC1)nn2CC(=O)O,train,5,0,1,25389 +neg,NEG-C013208,Cc1cnc2nn(CC(=O)O)cc2c1,train,5,0,1,446241 +neg,NEG-C013209,Cc1cnc2nn(CCC(=O)O)cc2c1,train,8,0,1,1432 +neg,NEG-C013210,Cc1cncc(C(=O)N[C@@H]2Cc3ccccc3[C@H]2N)c1,train,1,0,1,517331 +neg,NEG-C013211,Cc1cncc(C(=O)N[C@H](CC(C)C)C(=O)O)c1,train,8,0,1,48791 +neg,NEG-C013212,Cc1cncc(C(=O)Nc2nc(-c3ccc(F)cc3F)cs2)n1,train,5,0,1,511948 +neg,NEG-C013213,Cc1cncc(CCC(=O)Nc2ccc(Nc3ncccn3)cc2)c1,train,5,0,1,250003 +neg,NEG-C013214,Cc1cnccc1CCNC(=O)Nc1cccc(-c2n[nH]c3c2COCC3)c1,train,5,0,1,542458 +neg,NEG-C013215,Cc1cnccc1NC(=O)NC(C)(CO)C1CCCCC1,train,5,0,1,153471 +neg,NEG-C013216,Cc1cnccc1NC(=O)N[C@@H]1c2ccccc2C[C@@H]1O,train,5,0,1,130774 +neg,NEG-C013218,Cc1cnn(C(C(=O)O)C(C)C)c1,train,5,0,1,442346 +neg,NEG-C013219,Cc1cnn(C(C)C(=O)O)c1,train,1,0,1,557651 +neg,NEG-C013220,Cc1cnn(C)c1C(=O)O,train,8,0,1,430378 +neg,NEG-C013221,Cc1cnn(C)c1S(=O)(=O)N1CCc2ccc(C(=O)O)cc2C1,train,8,0,1,458350 +neg,NEG-C013222,Cc1cnn(C)c1S(=O)(=O)NC(C)c1cc(F)c(Cl)cc1Cl,train,8,0,1,507313 +neg,NEG-C013224,Cc1cnn(C)c1S(=O)(=O)NCC(C(=O)O)c1ccccc1,train,5,0,1,69363 +neg,NEG-C013227,Cc1cnn(C)c1S(=O)(=O)NCc1cccc(OCC(=O)O)c1,train,8,0,1,69495 +neg,NEG-C013228,Cc1cnn(C)c1S(=O)(=O)NCc1ccccc1CC(=O)O,train,5,0,1,69321 +neg,NEG-C013229,Cc1cnn(C)c1S(=O)(=O)NCc1nc(C(F)(F)F)cs1,train,8,0,1,1383 +neg,NEG-C013231,Cc1cnn(C2CC3CCC(C2)N3Cc2c(F)cccc2Cl)c1,train,4,0,1,220003 +neg,NEG-C013232,Cc1cnn(C2CC3CCC(C2)N3c2cc(=O)n(C)c(=O)[nH]2)c1,train,6,0,1,146586 +neg,NEG-C013233,Cc1cnn(C2CCN(C(=O)c3ccnc4[nH]c(=O)[nH]c34)CC2)c1,train,5,0,1,136101 +neg,NEG-C013234,Cc1cnn(CC(=O)O)c1,train,2,0,1,430371 +neg,NEG-C013235,Cc1cnn(CCC(=O)N2CCC(CC(=O)O)CC2)c1,train,5,0,1,76781 +neg,NEG-C013237,Cc1cnn2cc(NS(=O)(=O)c3cccnc3)cnc12,train,8,0,1,22852 +neg,NEG-C013238,Cc1coc(-c2cc(NC(=O)c3ccc(Cl)s3)ccc2C)n1,train,8,0,1,118506 +neg,NEG-C013239,Cc1coc(-c2ccc(C)c(NC(=O)N3CCCC(c4ccnc(N)n4)C3)c2)n1,train,5,0,1,318804 +neg,NEG-C013241,Cc1coc(C)c1C(=O)NCC(=O)NC1CCCCC1,train,5,0,1,110215 +neg,NEG-C013242,Cc1coc(C)c1C(=O)Nc1ncc(Cc2ccc(Cl)cc2)s1,train,5,0,1,161133 +neg,NEG-C013244,Cc1coc2c1c(C)cc1oc(=O)c(CC(=O)NC3(C)CCS(=O)(=O)C3)c(C)c12,train,5,0,1,316712 +neg,NEG-C013246,Cc1csc(-c2cc(S(=O)(=O)NCCc3ccc(Cl)cc3)c(C)s2)n1,train,5,0,1,166209 +neg,NEG-C013247,Cc1csc(-c2cc(S(=O)(=O)Nc3cc(F)ccc3Cl)cn2CC(=O)N2CCCC2)n1,train,5,0,1,281346 +neg,NEG-C013248,Cc1csc(-c2ccc(CNC(=O)c3cc(F)cc(F)c3)cc2)n1,train,5,0,1,199993 +neg,NEG-C013249,Cc1csc(-c2ccc(CNC(=O)c3cccnc3)cc2)n1,train,5,0,1,162466 +neg,NEG-C013250,Cc1csc(-c2ccc(NC(=O)N3CCC(F)(F)C3)cc2)n1,train,8,0,1,89664 +neg,NEG-C013251,Cc1csc(-c2cccc(C(=O)NC3CCC(=O)NC3=O)c2)n1,train,5,0,1,516334 +neg,NEG-C013252,Cc1csc(-c2csc(Nc3cccnc3)n2)c1,train,6,0,1,37237 +neg,NEG-C013253,Cc1csc(-c2nnc(Nc3ccc(Oc4ncccc4-c4ccnc(N)n4)cc3)c3ccccc23)c1,train,4,0,1,397411 +neg,NEG-C013255,Cc1csc(C(=O)NC(C)(Cn2cccn2)C(N)=O)c1,train,5,0,1,45976 +neg,NEG-C013257,Cc1csc(C(=O)NCC(c2ccsc2)n2cccn2)c1,train,5,0,1,91047 +neg,NEG-C013259,Cc1csc(C(=O)NCC2CCN(C(=O)c3ccoc3)CC2)c1,train,5,0,1,180149 +neg,NEG-C013260,Cc1csc(C(=O)NCCn2ccn3nc(-c4ccco4)cc23)c1,train,5,0,1,522712 +neg,NEG-C013262,Cc1csc(C(=O)NCc2ccc(-c3c(C)noc3C)o2)c1,train,8,0,1,127316 +neg,NEG-C013263,Cc1csc(C(=O)O)c1S(=O)(=O)N1CCC(O)(C(F)(F)F)C1,train,8,0,1,12771 +neg,NEG-C013264,Cc1csc(C(=O)O)c1S(=O)(=O)NCc1nncn1C,train,5,0,1,2813 +neg,NEG-C013266,Cc1csc(C(C)NS(=O)(=O)N2CCCC(C(=O)O)C2)n1,train,8,0,1,32164 +neg,NEG-C013268,Cc1csc(CCNC(=O)CC2(Cn3cnnn3)CCCCC2)n1,train,5,0,1,153097 +neg,NEG-C013271,Cc1csc(NC(=O)C2CCCN(c3cc4c(nn3)CCC4)C2)n1,train,6,0,1,184901 +neg,NEG-C013272,Cc1csc(NC(=O)CN(C)c2nc3ccccc3s2)n1,train,5,0,1,62129 +neg,NEG-C013273,Cc1csc(NC(=O)CN2CCC3(CC2)NC(=O)N(Cc2ccccc2)C3=O)n1,train,8,0,1,290735 +neg,NEG-C013274,Cc1csc(NC(=O)CS(=O)(=O)c2ccc(Cl)cc2)n1,train,8,0,1,22336 +neg,NEG-C013275,Cc1csc(NC(=O)CSc2ccc(-c3ccccc3)nn2)n1,train,2,0,1,121727 +neg,NEG-C013277,Cc1csc(NC(=O)CSc2nnc(-c3ccco3)o2)n1,train,8,0,1,505170 +neg,NEG-C013279,Cc1csc(SCC(=O)Nc2ccc3ccccc3c2)n1,train,1,0,1,121342 +neg,NEG-C013281,Cc1csc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)n1,train,5,0,1,91177 +neg,NEG-C013282,Cc1csc2c(C(=O)O)ncnc12,train,5,0,1,558741 +neg,NEG-C013283,Cc1csc2c(N[C@@H](C)CN3CCN(S(=O)(=O)c4ccc(Cl)c(Cl)c4)CC3)ncnc12,train,4,0,1,288674 +neg,NEG-C013284,Cc1cscc1NC(=O)N1CCC(O)(C(F)(F)F)CC1,train,8,0,1,27499 +neg,NEG-C013285,Cc1n[nH]c(=O)c(C(=O)N(C)Cc2ccc(C(=O)O)cc2)c1C,train,8,0,1,131176 +neg,NEG-C013286,Cc1n[nH]c(=O)c(C(=O)O)c1C,train,5,0,1,433859 +neg,NEG-C013287,Cc1n[nH]c(C)c1C1CCCN1C(=O)NCCc1c[nH]c2ccccc12,train,5,0,1,295333 +neg,NEG-C013288,Cc1n[nH]c(C)c1CC(=O)N1CCC(C(=O)NCC(C)C)CC1,train,5,0,1,197150 +neg,NEG-C013289,Cc1n[nH]c(C)c1CC(=O)N1CCCCC1CC(=O)O,train,5,0,1,76766 +neg,NEG-C013292,Cc1n[nH]c(C)c1CC(=O)NC(Cc1ccccc1)C(=O)O,train,8,0,1,138325 +neg,NEG-C013293,Cc1n[nH]c(C)c1CC(=O)NC1CCCc2cnn(C(C)C)c21,train,2,0,1,194898 +neg,NEG-C013295,Cc1n[nH]c(C)c1CCCOc1cc(C(=O)O)ccc1F,train,8,0,1,95703 +neg,NEG-C013296,Cc1n[nH]c(C)c1CNC(=O)C(Cc1cn(C)c2ccccc12)NC(=O)OC(C)(C)C,train,4,0,1,359781 +neg,NEG-C013297,Cc1n[nH]c(C)c1CNC(=O)CCc1nc(=O)c2ccccc2[nH]1,train,8,0,1,177371 +neg,NEG-C013298,Cc1n[nH]c(C)c1NC(=O)C1CC(=O)N(c2ccccc2)C1,train,5,0,1,462624 +neg,NEG-C013299,Cc1n[nH]c(C)c1NC(=O)CC(c1ccsc1)n1cccc1,train,8,0,1,518044 +neg,NEG-C013300,Cc1n[nH]c(C)c1NC(=O)CCc1nc(=O)c2ccccc2[nH]1,train,8,0,1,131771 +neg,NEG-C013301,Cc1n[nH]c(C)c1NS(=O)(=O)c1ccc2c(c1)CC(C)(C)O2,train,5,0,1,459158 +neg,NEG-C013302,Cc1n[nH]c(C)c1S(=O)(=O)N(C)c1ccccc1,train,8,0,1,27663 +neg,NEG-C013303,Cc1n[nH]c(C)c1S(=O)(=O)N1CCCNCC1,train,5,0,1,5876 +neg,NEG-C013304,Cc1n[nH]c(C)c1S(=O)(=O)N1CCN(C(=O)CC(c2ccsc2)n2cccc2)CC1,train,5,0,1,295652 +neg,NEG-C013306,Cc1n[nH]c(C)c1S(=O)(=O)NCC1CCCC1,train,5,0,1,18686 +neg,NEG-C013307,Cc1n[nH]c(C)c1S(=O)(=O)NCCc1nc(C(=O)O)cs1,train,8,0,1,16055 +neg,NEG-C013308,Cc1n[nH]c(C)c1S(=O)(=O)NCc1cc(C(=O)O)c(C)o1,train,8,0,1,27925 +neg,NEG-C013311,Cc1n[nH]c(SCC(=O)Nc2ccc3ccccc3c2)nc1=O,train,16,0,2,515991 +neg,NEG-C013313,Cc1n[nH]c(SCc2ccc(Cl)cc2Cl)nc1=O,train,8,0,1,20447 +neg,NEG-C013314,Cc1n[nH]c(SCc2cccc(C(F)(F)F)c2)nc1=O,train,8,0,1,21790 +neg,NEG-C013315,Cc1nc(-c2c(C(F)(F)F)oc3cc(O)cc(C)c3c2=O)cs1,train,6,0,1,81134 +neg,NEG-C013316,Cc1nc(-c2c(C)c(C)nn(C)c2=O)sc1C(=O)NCC(O)C1CCCCC1,train,5,0,1,299327 +neg,NEG-C013317,Cc1nc(-c2c[nH]c(C(=O)NC(C)(C)C(C)(C)O)c2)cs1,train,6,0,1,108351 +neg,NEG-C013319,Cc1nc(-c2c[nH]cc2C(=O)O)cs1,train,5,0,1,445537 +neg,NEG-C013321,Cc1nc(-c2cc(S(=O)(=O)NCC(=O)NC3CCCC3)c(C)s2)no1,train,5,0,1,106874 +neg,NEG-C013323,Cc1nc(-c2cc(S(=O)(=O)NCc3ccc(Br)cc3)c(C)s2)cs1,train,8,0,1,122322 +neg,NEG-C013324,Cc1nc(-c2ccc(C(=O)N3[C@@H]4CC[C@H]3CC(c3ccccc3)C4)cc2)n[nH]1,train,7,0,1,353624 +neg,NEG-C013325,Cc1nc(-c2ccc(Cl)cc2)sc1CCNS(=O)(=O)c1ccccc1,train,8,0,1,205677 +neg,NEG-C013326,Cc1nc(-c2ccc(F)cc2)sc1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,train,5,0,1,329191 +neg,NEG-C013327,Cc1nc(-c2ccc(NC(=O)C(C)Oc3ccccc3)cc2)cs1,train,4,0,1,246143 +neg,NEG-C013329,Cc1nc(-c2ccc(NC(=O)CN3C(=O)NC(C)(c4ccc5ccccc5c4)C3=O)cc2)n[nH]1,train,8,0,1,374658 +neg,NEG-C013330,Cc1nc(-c2ccc(OC(F)(F)F)cc2)sc1C(=O)N[C@@H](CCCNC(N)=O)C(=O)O,train,8,0,1,473540 +neg,NEG-C013331,Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)O,train,10,0,1,127208 +neg,NEG-C013332,Cc1nc(-c2cccc(NC(=O)C3CCCCC3)c2)cs1,train,5,0,1,469105 +neg,NEG-C013335,Cc1nc(-c2cccc(NC(=O)NCCC3CCN(C)CC3)c2)no1,train,5,0,1,233666 +neg,NEG-C013336,Cc1nc(-c2cccc(NC(=O)c3cc(-c4ccco4)[nH]n3)c2)oc1C,train,8,0,1,242082 +neg,NEG-C013337,Cc1nc(-c2cccc(NC(=O)c3ccc(-c4ncon4)cc3)c2)no1,train,5,0,1,199382 +neg,NEG-C013338,Cc1nc(-c2cccc(NC(=O)c3ccc(-n4ccnc4)cc3)c2)n[nH]1,train,8,0,1,242175 +neg,NEG-C013340,Cc1nc(-c2cccc(NC(=O)c3ccc(C(=O)O)s3)c2)n[nH]1,train,5,0,1,84367 +neg,NEG-C013341,Cc1nc(-c2cccc(NC(=O)c3cnn(C)c3)c2)n[nH]1,train,8,0,1,453980 +neg,NEG-C013342,Cc1nc(-c2cccc(NC(=O)c3sc(C)nc3C)c2)n[nH]1,train,8,0,1,513062 +neg,NEG-C013343,Cc1nc(-c2cccc(NCc3ccccc3)c2)[nH]c1C,train,5,0,1,529571 +neg,NEG-C013344,Cc1nc(-c2ccccc2)c(C(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)s1,train,8,0,1,161707 +neg,NEG-C013345,Cc1nc(-c2ccccc2)c(C(=O)O)s1,train,5,0,1,20873 +neg,NEG-C013347,Cc1nc(-c2ccccc2)oc1C(=O)O,train,5,0,1,21030 +neg,NEG-C013348,Cc1nc(-c2ccccc2)sc1C(=O)N[C@@H](CCCNC(N)=O)C(=O)O,train,8,0,1,469563 +neg,NEG-C013351,Cc1nc(-c2ccccc2Cl)sc1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,train,5,0,1,328886 +neg,NEG-C013352,Cc1nc(-c2ccccc2Cl)sc1CNC(=O)Cn1cncn1,train,16,0,2,87133 +neg,NEG-C013353,Cc1nc(-c2ccccc2F)sc1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,train,5,0,1,329186 +neg,NEG-C013354,Cc1nc(-c2ccccn2)sc1C(=O)O,train,4,0,1,8280 +neg,NEG-C013356,Cc1nc(-c2cccnc2)sc1C(=O)O,train,5,0,1,8275 +neg,NEG-C013357,Cc1nc(-c2ccco2)[nH]c(=O)c1C(=O)N1CC[C@H]2C[C@@]2(O)C1,train,8,0,1,131197 +neg,NEG-C013358,Cc1nc(-c2ccco2)sc1CNC(=O)NCc1ccc(F)cc1,train,1,0,1,522671 +neg,NEG-C013360,Cc1nc(-c2ccnc(NC(=O)CC3CSC3)c2)n[nH]1,train,5,0,1,43909 +neg,NEG-C013361,Cc1nc(-c2cn3c(n2)-c2ccc(-c4cnn(C(C)(C)C(=O)O)c4)cc2OCC3)n(C(C)C)n1,train,8,0,1,368422 +neg,NEG-C013362,Cc1nc(-c2cnc(-c3ccc(Br)cc3F)[nH]2)n(C(C)C)n1,train,8,0,1,512837 +neg,NEG-C013364,Cc1nc(-c2noc(-c3ccc(F)cc3)n2)cn1CC(=O)Nc1ccc2c(c1)CCC2,train,5,0,1,349077 +neg,NEG-C013366,Cc1nc(-n2cccc2)sc1C(=O)NCCc1ccsc1,train,8,0,1,91076 +neg,NEG-C013368,Cc1nc(-n2cccc2)sc1C(=O)N[C@@H](CC(C)C)C(=O)O,train,5,0,1,459273 +neg,NEG-C013370,Cc1nc(-n2cccc2)sc1C(=O)Nc1cnn(CC2CCCCO2)c1,train,8,0,1,222229 +neg,NEG-C013371,Cc1nc(-n2nc(C3CC3)cc2NC(=O)NC(C)(C)C)[nH]c(=O)c1C,train,8,0,1,193606 +neg,NEG-C013372,Cc1nc(=O)c(-c2ccccc2)c(C)n1-c1cccc(C(=O)O)c1,train,8,0,1,241663 +neg,NEG-C013373,Cc1nc(=O)c(-c2ccccc2)c(C)n1CCCCCC(=O)O,train,12,0,1,224383 +neg,NEG-C013376,Cc1nc(C(=O)N(C)C)ccc1C(=O)O,train,5,0,1,446804 +neg,NEG-C013377,Cc1nc(C(=O)N(C)C)nc(N2CC[C@@H](Nc3ncc(C#N)cc3F)C2)c1C,train,8,0,1,258594 +neg,NEG-C013378,Cc1nc(C(=O)N(C)CC(C)O)ccc1C(=O)O,train,8,0,1,29451 +neg,NEG-C013379,Cc1nc(C(=O)N2CC[C@@H](NC(=O)C3CCCSC3)C2)cc(=O)[nH]1,train,7,0,1,149476 +neg,NEG-C013380,Cc1nc(C(=O)N2C[C@H]3COC[C@@]3(C(=O)O)C2)c[nH]1,train,5,0,1,27830 +neg,NEG-C013381,Cc1nc(C(=O)NC(CO)Cc2ccccc2)nn1-c1n[nH]c(C(F)(F)F)n1,train,8,0,1,126296 +neg,NEG-C013382,Cc1nc(C(=O)NC2(C(=O)O)CCSC2)cs1,train,8,0,1,2684 +neg,NEG-C013384,Cc1nc(C(=O)NCC(=O)O)c(O)c2ccc(Oc3ccccc3)cc12,train,16,0,1,241741 +neg,NEG-C013385,Cc1nc(C(=O)NCC(=O)O)nn1-c1ccc(F)cc1,train,5,0,1,22557 +neg,NEG-C013387,Cc1nc(C(=O)NCc2c(C)noc2C)ccc1C(=O)O,train,5,0,1,64218 +neg,NEG-C013388,Cc1nc(C(=O)Nc2cc(C(C)(C)C)no2)cc(C(F)(F)F)n1,train,8,0,1,63549 +neg,NEG-C013389,Cc1nc(C(=O)Nc2cc(F)cc(F)c2)nn1-c1cccc(Cl)c1,train,3,0,1,116283 +neg,NEG-C013390,Cc1nc(C(=O)Nc2ccc3ncn(C4CC4)c(=O)c3c2)c(C)s1,train,5,0,1,522755 +neg,NEG-C013391,Cc1nc(C(=O)Nc2cccc(-c3ccn[nH]3)c2)cc(C(F)(F)F)n1,train,8,0,1,460787 +neg,NEG-C013392,Cc1nc(C(=O)Nc2cccc3ncccc23)cc(C(F)(F)F)n1,train,4,0,1,116509 +neg,NEG-C013393,Cc1nc(C(=O)O)c(=O)[nH]c1C,train,5,0,1,433864 +neg,NEG-C013396,Cc1nc(C(C)C)[nH]c(=O)c1C(=O)NC1C2CCCC1CC(N)C2,train,6,0,1,532038 +neg,NEG-C013397,Cc1nc(C(C)C)oc1C(=O)O,train,5,0,1,435522 +neg,NEG-C013398,Cc1nc(C(F)(F)F)c(C(=O)Nc2c(Br)cc(OC(F)(F)F)cc2Br)s1,train,8,0,1,452993 +neg,NEG-C013399,Cc1nc(C(F)(F)F)c(C(=O)O)o1,train,5,0,1,429457 +neg,NEG-C013400,Cc1nc(C(F)(F)F)sc1C(=O)O,train,8,0,1,429441 +neg,NEG-C013401,Cc1nc(C(NC(=O)C2CC2c2ccc(C(F)(F)F)cc2)c2ccccc2)n[nH]1,train,6,0,1,485934 +neg,NEG-C013402,Cc1nc(C)c(-c2cc(C(=O)NCCCc3ccccc3)n[nH]2)s1,train,8,0,1,219410 +neg,NEG-C013403,Cc1nc(C)c(-c2ccc(C3CCC(CC(=O)O)CC3)cc2)nc1C(N)=O,train,1,0,1,542823 +neg,NEG-C013404,Cc1nc(C)c(C(=O)N2CCOCC2CC(=O)O)o1,train,5,0,1,29614 +neg,NEG-C013405,Cc1nc(C)c(C(=O)NC(C)(C(=O)O)C(C)C)s1,train,8,0,1,31364 +neg,NEG-C013406,Cc1nc(C)c(C(=O)NCCNc2cc(-n3cccc3)ncn2)s1,train,8,0,1,518411 +neg,NEG-C013407,Cc1nc(C)c(C(=O)N[C@H](CCCNC(N)=O)C(=O)O)s1,train,5,0,1,31696 +neg,NEG-C013408,Cc1nc(C)c(C(=O)Nc2c(C)nc(N3CCCC3)nc2C)s1,train,4,0,1,146905 +neg,NEG-C013411,Cc1nc(C)c(CCNS(=O)(=O)c2ccc(Br)cc2)s1,train,5,0,1,42756 +neg,NEG-C013414,Cc1nc(C)n(-c2ccc(C(=O)O)cc2)n1,train,5,0,1,11630 +neg,NEG-C013415,Cc1nc(C)n(C(C)CC(=O)Nc2cc(Cl)ccc2C)n1,train,5,0,1,102059 +neg,NEG-C013416,Cc1nc(C)n(C(C)CNC(=O)c2cccc(Br)c2)n1,train,5,0,1,67900 +neg,NEG-C013418,Cc1nc(C)n(CC(C)C(=O)Nc2ccc(Br)cc2)n1,train,8,0,1,67882 +neg,NEG-C013420,Cc1nc(C2(NC(=O)c3ccc(C(F)(F)F)nc3)CCCC2)no1,train,9,0,1,89949 +neg,NEG-C013421,Cc1nc(C2CC2)nc(C)c1C(=O)N[C@@H]1CC(Cn2cccn2)C[C@H]1O,train,6,0,1,267620 +neg,NEG-C013423,Cc1nc(C2CCCN(c3cc(C(C)C)ncn3)C2)n[nH]1,train,4,0,1,111280 +neg,NEG-C013425,Cc1nc(C2CCCN2S(=O)(=O)Cc2cccc(F)c2)n[nH]1,train,8,0,1,68476 +neg,NEG-C013427,Cc1nc(C2CCCOC2)sc1C(=O)O,train,5,0,1,3911 +neg,NEG-C013428,Cc1nc(C2CCN(C(=O)C3(c4ccccc4)CC3)CC2)n[nH]1,train,4,0,1,475536 +neg,NEG-C013429,Cc1nc(C2CCN(C(=O)Cc3c(F)cccc3Cl)CC2)n[nH]1,train,5,0,1,133205 +neg,NEG-C013431,Cc1nc(C2CCN(C(=O)c3ccc[nH]3)CC2)sc1C(=O)O,train,5,0,1,96662 +neg,NEG-C013432,Cc1nc(C2CCN(C(=O)c3ccccc3C)C2)n[nH]1,train,8,0,1,99901 +neg,NEG-C013436,Cc1nc(C2CCOCC2)cc(N2CCN(c3ncnc4nc[nH]c34)CC2)n1,train,7,0,1,266114 +neg,NEG-C013437,Cc1nc(C2CN(C(=O)Cc3c[nH]c4ccc(Cl)cc34)CCO2)no1,train,5,0,1,522970 +neg,NEG-C013438,Cc1nc(C2CN(C)CC23CN(c2ccc(C#N)c(C)n2)C3)n[nH]1,train,8,0,1,184990 +neg,NEG-C013439,Cc1nc(C2CN(c3nc4cccc(F)c4s3)C2)n[nH]1,train,5,0,1,38336 +neg,NEG-C013440,Cc1nc(C2CN(c3ncnc4c3CCCC4)C2)n[nH]1,train,5,0,1,72498 +neg,NEG-C013442,Cc1nc(CC(=O)N[C@@H](Cc2ccccc2)C(=O)O)cs1,train,5,0,1,93409 +neg,NEG-C013443,Cc1nc(CC(=O)N[C@H](CCCNC(N)=O)C(=O)O)cs1,train,5,0,1,31691 +neg,NEG-C013444,Cc1nc(CC(C)C)c(C(=O)O)s1,train,5,0,1,442047 +neg,NEG-C013447,Cc1nc(CC2CC2)oc1C(=O)O,train,5,0,1,440504 +neg,NEG-C013448,Cc1nc(CN2CCCN(C(=O)Nc3cccc(Cl)c3)CC2)cs1,train,4,0,1,182282 +neg,NEG-C013449,Cc1nc(CN2CCN(c3ccc(C(=O)Nc4ccccc4)nn3)CC2)n[nH]1,train,5,0,1,260816 +neg,NEG-C013451,Cc1nc(CNC(=O)NC(C)c2ccc(Br)cc2)n[nH]1,train,5,0,1,44763 +neg,NEG-C013452,Cc1nc(COc2ccc(C(=O)Nc3ccc(S(=O)(=O)N(C)C4CC4)cc3)cc2)no1,train,8,0,1,314045 +neg,NEG-C013455,Cc1nc(Cl)sc1C(=O)Nc1ccc2ccccc2c1,train,8,0,1,82348 +neg,NEG-C013458,Cc1nc(F)ccc1-c1cc(Cn2ccn(C)c2=N)cc(C(=O)NCc2ccc(Cl)c(Cl)c2)c1,train,1,0,1,374229 +neg,NEG-C013459,Cc1nc(N(C)C(=O)Cc2ccc(-c3ccccn3)cc2)sc1S(N)(=O)=O,train,6,0,1,211685 +neg,NEG-C013460,Cc1nc(N(C)C)nc(C)c1NS(=O)(=O)Cc1ccccc1,train,6,0,1,106403 +neg,NEG-C013462,Cc1nc(N(C)C2CN(c3cnccn3)C2)cc(C(F)(F)F)n1,train,5,0,1,454077 +neg,NEG-C013463,Cc1nc(N(C)CC2CN(C(=O)OC(C)(C)C)C2)[nH]c(=O)c1F,train,8,0,1,112136 +neg,NEG-C013464,Cc1nc(N(C)CC2CN(c3cc(C(F)(F)F)ncn3)C2)[nH]c(=O)c1F,train,5,0,1,92747 +neg,NEG-C013466,Cc1nc(N)n(CC(=O)NCc2ccc(F)cc2)c(=O)c1C,train,5,0,1,95878 +neg,NEG-C013467,Cc1nc(N2CC(N(C)C(=O)OC(C)(C)C)C2)[nH]c(=O)c1F,train,13,0,2,76621 +neg,NEG-C013468,Cc1nc(N2CC3CN(C(=O)COc4ccccc4F)CC3C2)[nH]c(=O)c1F,train,8,0,1,251621 +neg,NEG-C013469,Cc1nc(N2CC3CN(c4cc(=O)n5ccccc5n4)CC3C2)[nH]c(=O)c1F,train,5,0,1,533392 +neg,NEG-C013470,Cc1nc(N2CCCC2)nc(C)c1NC(=O)CCCc1ccccc1,train,5,0,1,540207 +neg,NEG-C013473,Cc1nc(N2CCN(C(=O)CCC(F)(F)F)CC2)[nH]c(=O)c1F,train,8,0,1,45251 +neg,NEG-C013475,Cc1nc(N2CCN(C(=O)c3cn[nH]c3C)CC2)sc1C,train,4,0,1,74344 +neg,NEG-C013478,Cc1nc(N2CCN(c3cc(C4CCC4)ncn3)CC2)[nH]c(=O)c1F,train,8,0,1,182756 +neg,NEG-C013479,Cc1nc(N2CCN(c3ccccn3)CC2)c2c(C)c(C(=O)Nc3ccc(F)cc3F)sc2n1,train,8,0,1,363546 +neg,NEG-C013480,Cc1nc(N2CCN(c3nc4ccc(F)cc4o3)CC2)[nH]c(=O)c1F,train,8,0,1,123006 +neg,NEG-C013481,Cc1nc(N2CCN(c3ncnc(C4CC4)c3F)CC2)[nH]c(=O)c1F,train,8,0,1,133938 +neg,NEG-C013482,Cc1nc(N2CCOCC2)ccc1NC(=O)N1CC(CO)C1,train,5,0,1,111068 +neg,NEG-C013483,Cc1nc(N2CCOCC2)nc(C)c1NC(=O)c1ccncc1,train,4,0,1,140004 +neg,NEG-C013485,Cc1nc(NC(=O)C2CCCOC2)sc1Cc1ccc(F)cc1,train,5,0,1,468553 +neg,NEG-C013486,Cc1nc(NC(=O)CCSc2ccc3nncn3n2)sc1C,train,10,0,2,42577 +neg,NEG-C013487,Cc1nc(NC(=O)CN(C)c2nc3c(C)ccc(C)c3s2)sc1C,train,5,0,1,181476 +neg,NEG-C013488,Cc1nc(NC(=O)CSc2ncnc3nc[nH]c23)sc1C,train,8,0,1,24707 +neg,NEG-C013489,Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccnc(C(C)(C)C(F)(F)F)c1,train,13,0,1,258256 +neg,NEG-C013491,Cc1nc(NC(=O)NCCc2nnn(CCF)n2)sc1-c1ccc(S(C)(=O)=O)c(F)c1,train,8,0,1,174352 +neg,NEG-C013493,Cc1nc(NC(=O)[C@@H]2CCC[C@H](C(=O)O)C2)n[nH]1,train,5,0,1,17568 +neg,NEG-C013494,Cc1nc(NC(=O)c2ccccc2)sc1CN1CCCC1,train,1,0,1,139637 +neg,NEG-C013496,Cc1nc(NC(C)C(=O)O)c2c(C)c(C)sc2n1,train,4,0,1,27684 +neg,NEG-C013497,Cc1nc(NC(CC(N)=O)C(=O)O)c2cc(-c3ccccc3)sc2n1,train,8,0,1,165282 +neg,NEG-C013498,Cc1nc(NC(CO)CC(F)(F)F)c2cnn(C)c2n1,train,8,0,1,15614 +neg,NEG-C013499,Cc1nc(NC(CO)CO)ccc1Br,train,4,0,1,441518 +neg,NEG-C013500,Cc1nc(NC2CC2)sc1C(=O)NCCc1c[nH]c2ccccc12,train,5,0,1,219372 +neg,NEG-C013501,Cc1nc(NC2CCCC2CNS(C)(=O)=O)cc(-c2ccccn2)n1,train,5,0,1,470495 +neg,NEG-C013502,Cc1nc(NC2CCCCC2)sc1C(=O)Nc1ccc(F)cc1F,train,2,0,1,468536 +neg,NEG-C013505,Cc1nc(NCC2(O)CCOC2)c2cnn(-c3ccccc3)c2n1,train,8,0,1,177134 +neg,NEG-C013507,Cc1nc(NCCNC(=O)Cc2ccccc2)cc(-n2cccn2)n1,train,8,0,1,474428 +neg,NEG-C013508,Cc1nc(NCCNC(=O)Nc2cccc(C)c2C)cc(N2CCOCC2)n1,train,5,0,1,299619 +neg,NEG-C013509,Cc1nc(NCCNC(=O)c2cccs2)cc(N2CCCC2)n1,train,5,0,1,146915 +neg,NEG-C013510,Cc1nc(NCCNS(=O)(=O)c2cc(F)ccc2C)cc(N(C)C)n1,train,5,0,1,148112 +neg,NEG-C013511,Cc1nc(NCCn2cccn2)c2cnn(C)c2n1,train,3,0,1,28046 +neg,NEG-C013512,Cc1nc(NCc2c(F)cccc2F)cc(C(F)(F)F)n1,train,5,0,1,36086 +neg,NEG-C013513,Cc1nc(NCc2ccc(-c3cc(Cl)cc(Cl)c3)o2)n[nH]1,train,5,0,1,57143 +neg,NEG-C013514,Cc1nc(NCc2ccc(-c3cccc(C(F)(F)F)c3)o2)n[nH]1,train,8,0,1,85802 +neg,NEG-C013516,Cc1nc(NCc2ccccc2Cn2ccnc2)c2c(C)csc2n1,train,5,0,1,250398 +neg,NEG-C013517,Cc1nc(NCc2cnn(Cc3ccc(C(F)(F)F)nc3)c2)nc2c1NC(=O)[C@H](C)N2C,train,4,0,1,284305 +neg,NEG-C013519,Cc1nc(Nc2ccc(C(=O)O)cc2)c2c(C)c(C)sc2n1,train,4,0,1,124052 +neg,NEG-C013520,Cc1nc(Nc2ccc(Cl)cc2)sc1C(=O)c1ccncc1,train,6,0,1,117163 +neg,NEG-C013521,Cc1nc(Nc2ccc(F)cn2)sc1C(=O)N1CCN(c2ccc(F)cc2)CC1,train,5,0,1,279537 +neg,NEG-C013522,Cc1nc(Nc2ccc(F)cn2)sc1C(=O)NCCc1ccc(Cl)cc1,train,8,0,1,203017 +neg,NEG-C013523,Cc1nc(Nc2ccc(NC(=O)Cc3ccccc3)cc2)cc(-n2ccnc2)n1,train,8,0,1,489394 +neg,NEG-C013524,Cc1nc(Nc2ccc(OC(F)F)cc2)cc(C(F)F)n1,train,8,0,1,36917 +neg,NEG-C013525,Cc1nc(Nc2ccc(S(C)(=O)=O)cc2)cc(C2CCC2)n1,train,8,0,1,137986 +neg,NEG-C013530,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCNCC2)n1,train,1,0,1,286192 +neg,NEG-C013531,Cc1nc(Nc2ncc(C(=O)Nc3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3C)s2)cc(N2CCN(CCO)CC2)n1,train,8,0,1,405855 +neg,NEG-C013532,Cc1nc(S(=O)(=O)NC(=O)CCC2CCOCC2)sc1C,train,8,0,1,51182 +neg,NEG-C013533,Cc1nc(SCC(=O)Nc2cccc(C(F)(F)F)c2)oc1C,train,8,0,1,59224 +neg,NEG-C013535,Cc1nc([C@@H]2CC[C@H](CNC(=O)Cc3ccccc3Cl)O2)n[nH]1,train,5,0,1,137003 +neg,NEG-C013536,Cc1nc([C@@H]2CC[C@H](CNC(=O)c3cnn(C)c3C)O2)n[nH]1,train,8,0,1,76125 +neg,NEG-C013539,Cc1nc([C@H]2COC[C@H]2NCc2ccc(Oc3cccnc3)c(C)c2)n[nH]1,train,5,0,1,290381 +neg,NEG-C013540,Cc1nc2c(C(=O)NC3(c4ccccc4)CCC3)cccc2[nH]1,train,5,0,1,479037 +neg,NEG-C013542,Cc1nc2c(C(=O)O)cccc2[nH]1,train,5,0,1,445227 +neg,NEG-C013543,Cc1nc2c(NCc3cccc(S(C)(=O)=O)c3)nccn2c1-c1ccc(O)c(F)c1,train,5,0,1,306786 +neg,NEG-C013544,Cc1nc2c(NS(=O)(=O)c3ccc(F)c(C)c3)cccn2n1,train,11,0,2,509455 +neg,NEG-C013545,Cc1nc2c(O[C@H]3CCOc4cc(F)cc(F)c43)cc(C(=O)N(C)C)cc2[nH]1,train,8,0,1,279379 +neg,NEG-C013547,Cc1nc2c([nH]1)CC(C(=O)NCc1ccc3c(c1)OCO3)CC2,train,4,0,1,175655 +neg,NEG-C013548,Cc1nc2c([nH]1)CCN(C(=O)c1ccc(NC(=O)c3ccccc3-c3ccccc3)cc1)c1ccccc1-2,train,14,0,1,410102 +neg,NEG-C013550,Cc1nc2c(c(C)c1CC(=O)NC(C)(C)c1ccc(F)cc1)c(=O)[nH]n2C,train,5,0,1,289080 +neg,NEG-C013552,Cc1nc2c(c(N(C)C3CN(c4ccc5nncn5n4)C3)n1)CCC2,train,5,0,1,181752 +neg,NEG-C013553,Cc1nc2c(c(N3CCN(c4ncnc5nc[nH]c45)CC3)n1)CCC2,train,3,0,1,181771 +neg,NEG-C013554,Cc1nc2c(cc1C(=O)NC(C)c1ccc3c(c1)CCC(=O)N3)c(C)nn2C,train,5,0,1,542445 +neg,NEG-C013555,Cc1nc2c3ccccc3[nH]n2c(=O)c1CCC(=O)Nc1cnn(C)c1,train,8,0,1,212006 +neg,NEG-C013557,Cc1nc2cc(C(=O)NC3CCNC34CCC4)ccc2c(=O)[nH]1,train,5,0,1,180777 +neg,NEG-C013559,Cc1nc2cc(F)c(F)cc2n1CC(=O)O,train,8,0,1,7748 +neg,NEG-C013560,Cc1nc2cc(F)ccc2cc1C(=O)O,train,7,0,1,20012 +neg,NEG-C013561,Cc1nc2cc(NC(=O)C(CC(C)C)n3cccc3)ccc2n1CCCN(C)C,train,4,0,1,360640 +neg,NEG-C013562,Cc1nc2cc(NC(=O)CSc3ccc(F)cc3)ccc2s1,train,8,0,1,461300 +neg,NEG-C013563,Cc1nc2cc(NC(=O)N3CCOC(Cc4ccccc4)C3)ccc2o1,train,5,0,1,482709 +neg,NEG-C013564,Cc1nc2cc(NC(=O)Nc3cccc(C(F)(F)F)c3)ccc2n1C,train,8,0,1,161755 +neg,NEG-C013565,Cc1nc2cc(NC(=O)c3ccccc3S(C)(=O)=O)ccc2s1,train,5,0,1,461548 +neg,NEG-C013566,Cc1nc2cc[nH]n2c(=O)c1CC(=O)N(Cc1ccccc1)C(C)c1ccccn1,train,8,0,1,352618 +neg,NEG-C013567,Cc1nc2cc[nH]n2c(=O)c1CC(=O)N1CCCC(C(=O)O)C1,train,8,0,1,100998 +neg,NEG-C013568,Cc1nc2cc[nH]n2c(=O)c1CC(=O)NC1CCOc2c(Cl)cccc21,train,8,0,1,205936 +neg,NEG-C013569,Cc1nc2ccc(-c3c(Nc4ccccn4)[nH]c4c(-c5ccccc5)c(-c5ccccc5)nn4c3=O)cc2s1,train,7,0,1,408140 +neg,NEG-C013570,Cc1nc2ccc(-n3c(-c4nonc4N)nc4cnccc43)cc2[nH]1,train,10,0,1,117800 +neg,NEG-C013571,Cc1nc2ccc(-n3ncc(C(=O)c4cc5ccccc5[nH]4)c3N)cc2[nH]1,train,5,0,1,275790 +neg,NEG-C013572,Cc1nc2ccc(C(=O)N3CCC4(CC3)CC(=O)c3c(cnn3C(C)C)C4)cc2[nH]1,train,6,0,1,492921 +neg,NEG-C013573,Cc1nc2ccc(C(=O)Nc3c4c(nn3C)CSC4)cc2s1,train,6,0,1,88602 +neg,NEG-C013575,Cc1nc2ccc(NC(=O)C3CC3)cc2c(=O)n1-c1ccc(F)cc1,train,1,0,1,241395 +neg,NEG-C013576,Cc1nc2ccc(NC(=O)C3CC4CC4C3)cc2[nH]1,train,5,0,1,458237 +neg,NEG-C013577,Cc1nc2ccc(NC(=O)CC3(n4cccc4)CCOCC3)cc2[nH]1,train,6,0,1,260015 +neg,NEG-C013578,Cc1nc2ccc(NC(=O)CC3CC4CCC3C4)cc2nc1C,train,10,0,2,261710 +neg,NEG-C013580,Cc1nc2ccc(NC(=O)Cc3cccc4ccccc34)cc2nc1C,train,5,0,1,330393 +neg,NEG-C013581,Cc1nc2ccc(NC(=O)N3C[C@@H](O)C[C@H]3CO)cn2n1,train,5,0,1,508118 +neg,NEG-C013582,Cc1nc2ccc(NC(=O)Nc3ccnc4cccnc34)cc2o1,train,5,0,1,158140 +neg,NEG-C013584,Cc1nc2ccc(NC(=O)c3ccc(Cl)cc3)cc2nc1C,train,8,0,1,465724 +neg,NEG-C013585,Cc1nc2ccc(NC(=O)c3cncnc3)cn2n1,train,5,0,1,448956 +neg,NEG-C013586,Cc1nc2ccc(NCc3cccc(C(F)(F)F)c3)cc2n(CCNC(=O)CO)c1=O,train,2,0,1,541725 +neg,NEG-C013587,Cc1nc2ccc(S(=O)(=O)NC(=O)Cc3ccc(Br)cc3)cc2s1,train,5,0,1,118340 +neg,NEG-C013588,Cc1nc2ccc(S(=O)(=O)Nc3ccccc3C)cc2s1,train,5,0,1,87894 +neg,NEG-C013589,Cc1nc2ccccc2c(-c2ccc3c(c2)CCCO3)c1C(OC(C)(C)C)C(=O)O,train,4,0,1,378526 +neg,NEG-C013590,Cc1nc2ccccc2c(=O)n1-c1cccc(NC(=O)c2ccc3c(c2)OCO3)c1,train,6,0,1,491511 +neg,NEG-C013591,Cc1nc2ccccc2c(=O)n1C(C)C(=O)O,train,5,0,1,24274 +neg,NEG-C013593,Cc1nc2ccccc2c(=O)n1CCC(=O)O,train,5,0,1,24292 +neg,NEG-C013594,Cc1nc2ccccc2c(C)c1C(=O)O,train,3,0,1,22967 +neg,NEG-C013595,Cc1nc2ccccc2cc1C(=O)NC1CC2(CCN(C)CC2)Oc2ccccc21,train,5,0,1,495056 +neg,NEG-C013596,Cc1nc2ccccc2cc1C(=O)Nc1ccc(C(F)(F)F)cc1,train,8,0,1,198912 +neg,NEG-C013597,Cc1nc2ccccc2cc1C(=O)O,train,5,0,1,448725 +neg,NEG-C013598,Cc1nc2ccccc2n1C(C(=O)O)C(C)C,train,8,0,1,45421 +neg,NEG-C013599,Cc1nc2ccccc2n1C1CN(c2cc(=O)n(C)c(=O)[nH]2)C1,train,8,0,1,131763 +neg,NEG-C013600,Cc1nc2ccccc2n1CC(=O)NCCCN1CCOCC1,train,2,0,1,471012 +neg,NEG-C013602,Cc1nc2ccccc2nc1CSc1ncnc2nc[nH]c12,train,8,0,1,84457 +neg,NEG-C013604,Cc1nc2ccccc2nc1OCC(=O)c1ccc(Cl)c(Cl)c1,train,4,0,1,156342 +neg,NEG-C013606,Cc1nc2ccccn2c1-c1n[nH]c(=S)n1-c1ccccc1,train,8,0,1,119568 +neg,NEG-C013607,Cc1nc2ccccn2c1C(=O)N/N=C/c1ccccc1Cl,train,5,0,1,118755 +neg,NEG-C013608,Cc1nc2ccccn2c1C(=O)NNS(=O)(=O)c1ccc(C(C)(C)C)cc1,train,5,0,1,260316 +neg,NEG-C013609,Cc1nc2ccnn2c(C)c1C(=O)O,train,5,0,1,446223 +neg,NEG-C013612,Cc1nc2n(n1)CC(C(=O)O)CC2,train,4,0,1,435300 +neg,NEG-C013613,Cc1nc2n(n1)CC(NC(=O)COc1ccccc1)CC2,train,4,0,1,100012 +neg,NEG-C013614,Cc1nc2n(n1)CC(NC(=O)Cc1ccc(F)cc1)CC2,train,5,0,1,95778 +neg,NEG-C013615,Cc1nc2n(n1)CC(NC(=O)N1CCCC1c1ccc(Cl)c(Cl)c1)CC2,train,5,0,1,219988 +neg,NEG-C013616,Cc1nc2n(n1)CC(NC(=O)N1CC[C@@H](Oc3ccncc3)C1)CC2,train,3,0,1,188985 +neg,NEG-C013617,Cc1nc2n(n1)CC(NC(=O)Nc1cccc(OCC(C)C)c1)CC2,train,7,0,1,233684 +neg,NEG-C013618,Cc1nc2n(n1)CCN(C(=O)NC1CCCOc3cc(F)ccc31)C2,train,5,0,1,179494 +neg,NEG-C013619,Cc1nc2n(n1)CCN(C(=O)NCc1ccc(C(C)(C)O)cc1)C2,train,5,0,1,191108 +neg,NEG-C013620,Cc1nc2nc(NC(=O)c3ccccc3F)[nH]n2c(=O)c1C,train,10,0,2,57901 +neg,NEG-C013621,Cc1nc2nc(NC3CN(c4cnccn4)C3)ccc2c(C)c1Br,train,5,0,1,165977 +neg,NEG-C013622,Cc1nc2nc(SCC(=O)Nc3ccc(F)cc3)[nH]c(=O)c2nc1C,train,8,0,1,120862 +neg,NEG-C013623,Cc1nc2nccc(C(=O)N3CCc4ccccc4[C@@H]3c3ccccc3)c2[nH]1,train,8,0,1,349317 +neg,NEG-C013624,Cc1nc2nccc(C(=O)NC3CC(c4ccc(Cl)cc4)C3)c2[nH]1,train,5,0,1,205762 +neg,NEG-C013625,Cc1nc2ncccc2c(=O)n1-c1cccc(NC(=O)c2ccccc2C(F)(F)F)c1,train,16,0,2,328089 +neg,NEG-C013626,Cc1nc2ncccn2c1C(=O)O,train,5,0,1,437970 +neg,NEG-C013627,Cc1nc2ncnn2cc1C(=O)O,train,5,0,1,432910 +neg,NEG-C013629,Cc1nc2onc(C)c2c(C)c1CCC(=O)O,train,8,0,1,449934 +neg,NEG-C013630,Cc1nc2sc(C(c3ccccc3Cl)N3CCCC3)c(O)n2n1,train,5,0,1,462241 +neg,NEG-C013632,Cc1nc2sc3c(c2c(=O)n1NC(=O)c1nn(C)c(C(F)(F)F)c1Cl)CCCC3,train,5,0,1,161027 +neg,NEG-C013633,Cc1nc2scc(-c3cccc(NC(=O)COc4ccc(F)cc4F)c3)n2c(=O)c1C,train,8,0,1,328544 +neg,NEG-C013634,Cc1nc2sccn2c1C(=O)N/N=C/c1ccc(C(C)C)cc1,train,5,0,1,172801 +neg,NEG-C013635,Cc1nc2sccn2c1C(=O)O,train,5,0,1,432834 +neg,NEG-C013636,Cc1ncc(-c2ccc(NC(=O)CCC3CCNC3)cc2)o1,train,5,0,1,182881 +neg,NEG-C013638,Cc1ncc(-c2ccnc(Nc3ccc(S(C)(=O)=O)cc3)n2)n1C(C)C,train,8,0,1,222164 +neg,NEG-C013639,Cc1ncc(-c2csc(N=C(N)N)n2)[nH]1,train,5,0,1,435204 +neg,NEG-C013641,Cc1ncc(C(=O)N2CCc3occc3C2C(=O)O)[nH]1,train,5,0,1,40521 +neg,NEG-C013642,Cc1ncc(C(=O)NC2(CC(N)=O)CCC2)c(C)n1,train,8,0,1,49209 +neg,NEG-C013643,Cc1ncc(C(=O)NC2(c3cccc(F)c3)CCOCC2)[nH]1,train,8,0,1,134158 +neg,NEG-C013644,Cc1ncc(C(=O)NC2CCCN(CC(F)(F)F)C2)c(C)n1,train,5,0,1,73110 +neg,NEG-C013645,Cc1ncc(C(=O)NC2CCN(CC(F)(F)F)CC2)[nH]1,train,8,0,1,30180 +neg,NEG-C013646,Cc1ncc(C(=O)NS(=O)(=O)c2cnn(-c3ccccc3)c2)s1,train,8,0,1,58254 +neg,NEG-C013648,Cc1ncc(C(=O)Nc2ccc(Cn3cncn3)cc2)c(C2CC2)n1,train,8,0,1,211951 +neg,NEG-C013649,Cc1ncc(C(=O)O)cc1C(=O)NCc1ccc(C(C)C)cc1,train,8,0,1,217308 +neg,NEG-C013650,Cc1ncc(CN(C)C(C(=O)O)c2ccccc2F)s1,train,5,0,1,63763 +neg,NEG-C013652,Cc1ncc(CO)c(/C=N/NC(=O)c2ccncc2)c1O,train,8,0,1,62035 +neg,NEG-C013653,Cc1ncc(CO)c(C(=O)O)c1O,train,5,0,1,439262 +neg,NEG-C013658,Cc1ncc(F)c(Nc2n[nH]c3c2CN(C(=O)N2C[C@@H](C)N(CC4CCOCC4)C[C@@H]2C)C3(C)C)n1,train,8,0,1,382460 +neg,NEG-C013659,Cc1ncc(NC(=O)C(=O)N[C@H]2C[C@H]3CC(CO)C[C@H]32)s1,train,8,0,1,73675 +neg,NEG-C013661,Cc1ncc(NC(=O)N(Cc2nc3ccccc3s2)C2CC2)cn1,train,5,0,1,169209 +neg,NEG-C013662,Cc1ncc(NC(=O)NC2c3ccccc3-c3ccccc32)c(-c2ccccc2)n1,train,5,0,1,373669 +neg,NEG-C013663,Cc1ncc(NC(=O)N[C@H]2CCC[C@H]2Oc2cnn(C)c2)cn1,train,5,0,1,107246 +neg,NEG-C013664,Cc1ncc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cccnc2)n1,train,20,0,1,402325 +neg,NEG-C013665,Cc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cnc(OC2CCOCC2)c(N2CCOCC2)c1,train,8,0,1,398563 +neg,NEG-C013666,Cc1ncc(NS(=O)(=O)c2ccc3c(c2)CCCC(=O)N3)c(C2CC2)n1,train,8,0,1,219250 +neg,NEG-C013667,Cc1ncc(OC[C@@]2(c3cccc(F)c3)C[C@H]2C(=O)Nc2ccc(F)cn2)c(C)n1,train,13,0,1,544797 +neg,NEG-C013668,Cc1ncc(S(=O)(=O)N(C)CC(=O)O)s1,train,5,0,1,431212 +neg,NEG-C013669,Cc1ncc(S(=O)(=O)N2CCC(O)(C(C)(C)C(=O)O)CC2)s1,train,8,0,1,51296 +neg,NEG-C013670,Cc1ncc(S(=O)(=O)NCc2nncn2C)cc1C(=O)O,train,5,0,1,14563 +neg,NEG-C013672,Cc1ncc([N+](=O)[O-])n1C[C@@H](CN1CCOCC1)OP(=O)(O)O,train,13,0,1,18764 +neg,NEG-C013673,Cc1ncc2c(n1)CCC(NS(=O)(=O)c1cccc(C(=O)O)c1)C2,train,8,0,1,131346 +neg,NEG-C013676,Cc1nccc(N2CCN(Cc3nc4ccccc4[nH]3)CC2)n1,train,5,0,1,181489 +neg,NEG-C013677,Cc1nccc(NC(=O)N2CCCC(O)(C(F)(F)F)CC2)n1,train,8,0,1,46678 +neg,NEG-C013678,Cc1nccc(NC(=O)NC(C)C2CCOCC2)n1,train,5,0,1,51379 +neg,NEG-C013680,Cc1nccc(N[C@@H]2COCC[C@@H]2NC(=O)C2CC2C)n1,train,8,0,1,110963 +neg,NEG-C013681,Cc1nccc(N[C@@H]2COCC[C@@H]2NC(=O)c2ccc(Cl)cc2)n1,train,8,0,1,174133 +neg,NEG-C013682,Cc1nccc(OC2CCN(C(=O)c3cc(-c4ccco4)[nH]n3)C2)n1,train,4,0,1,169057 +neg,NEG-C013683,Cc1ncccc1-c1cnc(NCc2c(F)ccc3c2CCO3)n2cnnc12,train,8,0,1,276543 +neg,NEG-C013684,Cc1ncccc1C(=O)NCC(=O)NC1CCCCC1,train,8,0,1,108194 +neg,NEG-C013685,Cc1ncccc1C(=O)NCC1CCN(S(C)(=O)=O)CC1,train,5,0,1,76846 +neg,NEG-C013688,Cc1nccn1-c1cc(NC(c2ccccc2)c2ccccc2)ncn1,train,5,0,1,486069 +neg,NEG-C013690,Cc1nccn1-c1cc(NCc2cccnc2N(C)C)ncn1,train,8,0,1,140563 +neg,NEG-C013691,Cc1nccn1-c1cc(NCc2ccnc(N3CCCC3)c2)ncn1,train,4,0,1,222472 +neg,NEG-C013692,Cc1nccn1-c1cc(Nc2ccc(OC(F)F)cc2)ncn1,train,16,0,2,85514 +neg,NEG-C013693,Cc1nccn1-c1ccc(CNC(=O)c2cccnc2)cn1,train,5,0,1,124610 +neg,NEG-C013694,Cc1nccn1-c1ncccc1CNC(=O)C1(c2ccccc2Cl)CCOCC1,train,4,0,1,490054 +neg,NEG-C013696,Cc1ncn(-c2ccc(NC(=O)c3cc(-c4ccccn4)n[nH]3)cc2)c1C,train,8,0,1,278475 +neg,NEG-C013697,Cc1ncn(CC(=O)NCC2COc3ccccc32)c(=O)c1C,train,5,0,1,175581 +neg,NEG-C013701,Cc1ncnc(C(=O)Nc2nc(-c3ccc(F)cc3F)cs2)c1C,train,10,0,2,117287 +neg,NEG-C013702,Cc1ncnc(N2CC3CN(c4cc(=O)n(C)c(=O)[nH]4)CC3C2)c1C,train,4,0,1,189100 +neg,NEG-C013703,Cc1ncnc(N2CCN(C(=O)c3cc(C4CC4)[nH]n3)CC2)c1F,train,5,0,1,137577 +neg,NEG-C013705,Cc1ncncc1C(=O)N1CCN(c2ncccc2C(N)=O)CC1,train,5,0,1,136088 +neg,NEG-C013706,Cc1ncoc1C(=O)NCC(CC1CC1)C(=O)O,train,8,0,1,29464 +neg,NEG-C013708,Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(C#N)CC2)C(C)(C)C)cc1,train,8,0,1,497028 +neg,NEG-C013709,Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)c(O)c1,train,5,0,1,388480 +neg,NEG-C013711,Cc1ncsc1-c1nc2ccccc2n1CC(=O)O,train,8,0,1,506748 +neg,NEG-C013712,Cc1ncsc1C(=O)N1CCC(CC(=O)O)CC1,train,8,0,1,29372 +neg,NEG-C013713,Cc1ncsc1C(=O)N1CCCCC1C(=O)O,train,8,0,1,15873 +neg,NEG-C013715,Cc1ncsc1C(=O)NC1(C(=O)O)CCCCC1,train,8,0,1,29435 +neg,NEG-C013716,Cc1ncsc1C(=O)N[C@H](C(=O)O)C(C)(C)C,train,8,0,1,17397 +neg,NEG-C013717,Cc1ncsc1CCS(=O)(=O)NC(=O)C(C)C(C)(F)F,train,8,0,1,17163 +neg,NEG-C013718,Cc1ncsc1CNC(=O)C1CCNC(=O)C1,train,5,0,1,16313 +neg,NEG-C013719,Cc1nn(-c2ccc(Cl)cc2)c(NC(=O)C(C)Cc2c(C)nn(C)c2C)c1C,train,8,0,1,321302 +neg,NEG-C013720,Cc1nn(-c2ccc(Cl)cc2)cc1C(=O)O,train,8,0,1,20504 +neg,NEG-C013721,Cc1nn(-c2ccc(F)cc2)c(C)c1CC(=O)O,train,5,0,1,40117 +neg,NEG-C013722,Cc1nn(-c2ccc(F)cc2)c(C)c1S(=O)(=O)N1CCC(C(=O)Nc2ccccc2F)CC1,train,8,0,1,353232 +neg,NEG-C013723,Cc1nn(-c2ccc(F)cc2)nc1C(=O)O,train,5,0,1,7864 +neg,NEG-C013725,Cc1nn(-c2ccc(NS(C)(=O)=O)cc2)c(=O)c2ccccc12,train,4,0,1,516373 +neg,NEG-C013726,Cc1nn(-c2ccc(Nc3ccc(NC(=O)c4c(F)cccc4F)cc3)nn2)c(C)c1C,train,13,0,2,546805 +neg,NEG-C013727,Cc1nn(-c2cccc(C(F)(F)F)c2)c2sc(C(=O)NCC3CNC(=O)O3)cc12,train,8,0,1,201716 +neg,NEG-C013729,Cc1nn(-c2cccc(F)c2)c(C(F)F)c1C(=O)O,train,8,0,1,35041 +neg,NEG-C013730,Cc1nn(-c2cccc(F)c2)cc1C(=O)O,train,8,0,1,504974 +neg,NEG-C013731,Cc1nn(-c2ccccc2)c(C(F)(F)F)c1C(=O)O,train,5,0,1,35036 +neg,NEG-C013734,Cc1nn(-c2ccccc2)c2[nH]cc(C(=O)NCc3ccco3)c(=O)c12,train,4,0,1,242138 +neg,NEG-C013735,Cc1nn(-c2ccccc2)c2nc(C(=O)N3CCC(C4C(=O)Nc5ccccc54)CC3)ccc12,train,5,0,1,391462 +neg,NEG-C013736,Cc1nn(-c2ccccc2)c2nc3c(cc12)C(=O)NC(c1cccs1)N3,train,5,0,1,240666 +neg,NEG-C013737,Cc1nn(-c2ccccc2)c2ncc(C(=O)O)cc12,train,8,0,1,56614 +neg,NEG-C013738,Cc1nn(-c2ccccc2)c2ncc(NC(=O)C3(O)CCOC3)cc12,train,8,0,1,529166 +neg,NEG-C013739,Cc1nn(-c2ccccc2)c2sc(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc12,train,8,0,1,363188 +neg,NEG-C013741,Cc1nn(-c2ccccc2)cc1C1C=C(c2ccc(Cl)cc2)N=C2N=CNN21,train,5,0,1,304016 +neg,NEG-C013742,Cc1nn(-c2ccccc2Cl)c(C(F)F)c1C(=O)O,train,8,0,1,506502 +neg,NEG-C013744,Cc1nn(-c2cccnc2)nc1C(=O)O,train,4,0,1,445850 +neg,NEG-C013745,Cc1nn(-c2nc(=O)c(C)c(C)[nH]2)c(C)c1CCC(=O)NCc1c(F)cccc1F,train,5,0,1,315199 +neg,NEG-C013747,Cc1nn(-c2ncnc3nc[nH]c23)c2c1C(c1ccc(F)cc1Cl)CC(=O)N2,train,8,0,1,198742 +neg,NEG-C013748,Cc1nn(C(C)(C)C)c2nc(C(C)C)cc(C(=O)Nc3ccc4c(c3)OCC(=O)N4C)c12,train,8,0,1,369562 +neg,NEG-C013749,Cc1nn(C(C)C(=O)O)c(C)c1Cl,train,5,0,1,435232 +neg,NEG-C013750,Cc1nn(C(C)C(=O)O)cc1Cl,train,8,0,1,434119 +neg,NEG-C013751,Cc1nn(C(C)C)c(C)c1S(=O)(=O)NCC(OCCO)c1cccs1,train,8,0,1,153648 +neg,NEG-C013753,Cc1nn(C(C)c2ccccc2)c2c1C(c1ccccc1)SCC(=O)N2,train,4,0,1,311485 +neg,NEG-C013757,Cc1nn(C)c(C(=O)N/N=C/c2cccc3ccccc23)c1Cl,train,3,0,1,161321 +neg,NEG-C013758,Cc1nn(C)c(C(=O)N/N=C/c2cccnc2)c1Br,train,5,0,1,449192 +neg,NEG-C013759,Cc1nn(C)c(C(=O)NNC(=O)c2ccc3c(c2)OCO3)c1Cl,train,7,0,1,59092 +neg,NEG-C013760,Cc1nn(C)c(C(=O)NNC(=S)NC2CCCCC2)c1Cl,train,8,0,1,508325 +neg,NEG-C013762,Cc1nn(C)c(C(F)F)c1C(=O)O,train,5,0,1,433653 +neg,NEG-C013766,Cc1nn(C)c(C)c1C(=O)N(CCC(=O)O)Cc1ccc(F)c(F)c1,train,7,0,1,174302 +neg,NEG-C013768,Cc1nn(C)c(C)c1C(=O)NC(C(=O)O)c1ccccc1F,train,5,0,1,92851 +neg,NEG-C013770,Cc1nn(C)c(C)c1C(=O)NCCc1nc(C(=O)O)cs1,train,8,0,1,46051 +neg,NEG-C013772,Cc1nn(C)c(C)c1C(=O)Nc1ccc(C(=O)NCC(=O)O)cc1,train,8,0,1,135981 +neg,NEG-C013773,Cc1nn(C)c(C)c1C(=O)Nc1ccc(F)c(C(=O)O)c1,train,5,0,1,61281 +neg,NEG-C013774,Cc1nn(C)c(C)c1C(=O)Nc1ccc2c(c1)N(C)S(=O)(=O)N2C,train,5,0,1,104184 +neg,NEG-C013775,Cc1nn(C)c(C)c1CC(=O)N(CC(=O)O)CC1CC1,train,5,0,1,76761 +neg,NEG-C013777,Cc1nn(C)c(C)c1CCC(=O)N1CCCC1C(=O)O,train,5,0,1,76791 +neg,NEG-C013778,Cc1nn(C)c(C)c1CCC(=O)NCc1ccc(-n2ccnc2)nc1,train,5,0,1,226129 +neg,NEG-C013779,Cc1nn(C)c(C)c1CCCN(C)C(=O)COc1ccc(NC(=O)C2CC2)cn1,train,8,0,1,325387 +neg,NEG-C013781,Cc1nn(C)c(C)c1CNS(=O)(=O)c1ccnn1C,train,5,0,1,18097 +neg,NEG-C013784,Cc1nn(C)c(C)c1S(=O)(=O)NC1CN(c2cnccn2)C1,train,8,0,1,452387 +neg,NEG-C013786,Cc1nn(C)c(C)c1S(=O)(=O)NCC1(O)CCCc2occc21,train,8,0,1,108841 +neg,NEG-C013787,Cc1nn(C)c(COc2ccc(N3CCN(S(=O)(=O)N(C)C)CC3)cc2)c1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(=O)O)n(CCN3CCOCC3)c12,train,1,0,1,500016 +neg,NEG-C013788,Cc1nn(C)c(NC(=O)NCc2cc(F)c(F)c(F)c2)c1-c1ccccc1,train,8,0,1,532947 +neg,NEG-C013789,Cc1nn(C)c(NC(=O)Nc2ccc(CS(C)(=O)=O)cc2)c1-c1ccccc1,train,8,0,1,287805 +neg,NEG-C013790,Cc1nn(C)c(S(=O)(=O)N2CCCC(CC(=O)O)C2)c1C(F)F,train,8,0,1,49920 +neg,NEG-C013792,Cc1nn(C)c2nc(-c3cccs3)cc(C(=O)NCc3ccccc3Cn3cncn3)c12,train,8,0,1,350322 +neg,NEG-C013793,Cc1nn(C)c2nc(C3CC3)cc(C(=O)O)c12,train,8,0,1,25401 +neg,NEG-C013796,Cc1nn(C)c2ncc(C(=O)Nc3cc(C(C)C)[nH]n3)cc12,train,8,0,1,101319 +neg,NEG-C013797,Cc1nn(C)c2ncc(NC(=O)N3CCOC4(CCOC4)C3)cc12,train,8,0,1,146731 +neg,NEG-C013798,Cc1nn(C)c2ncc(NC(=O)[C@H]3CC3(C)C)cc12,train,8,0,1,71959 +neg,NEG-C013800,Cc1nn(C)c2sc(C(=O)O)cc12,train,5,0,1,438292 +neg,NEG-C013802,Cc1nn(C)cc1-c1nc2ncc(Cl)c(N3CCN(Cc4ccc(Cl)cc4)CC3)c2[nH]1,train,5,0,1,490033 +neg,NEG-C013803,Cc1nn(C)cc1/C=N/NC(=O)c1ccc(Cn2cc(Cl)cn2)cc1,train,8,0,1,166374 +neg,NEG-C013804,Cc1nn(C)cc1C(=O)NCCc1nc(-c2ccc(Cl)cc2)n[nH]1,train,8,0,1,129939 +neg,NEG-C013805,Cc1nn(C)cc1C(=O)NNC(=S)Nc1ccc(Cl)cc1,train,5,0,1,41281 +neg,NEG-C013808,Cc1nn(C)cc1S(=O)(=O)NCC1Cc2ccccc2CN1,train,8,0,1,106300 +neg,NEG-C013809,Cc1nn(C)cc1S(=O)(=O)NCc1ocnc1C,train,5,0,1,4632 +neg,NEG-C013811,Cc1nn(C2CCS(=O)(=O)C2)c(C)c1CCC(=O)O,train,5,0,1,31472 +neg,NEG-C013812,Cc1nn(C2CCS(=O)(=O)C2)c(C)c1NC(=O)c1cc(=O)c2ccc(F)cc2o1,train,8,0,1,245755 +neg,NEG-C013813,Cc1nn(C2CCS(=O)(=O)C2)c(C)c1NC(=O)c1ccc2c(c1)ncn2C,train,5,0,1,222368 +neg,NEG-C013814,Cc1nn(CC(=O)NC2CCOc3ccc(F)cc32)cc1-c1ccccc1,train,5,0,1,308112 +neg,NEG-C013817,Cc1nn(CC(=O)O)c(C)c1Cl,train,5,0,1,434113 +neg,NEG-C013818,Cc1nn(CC(=O)O)c2nc(C(F)F)ccc12,train,8,0,1,503398 +neg,NEG-C013821,Cc1nn(CC(C)C(=O)O)c(C)c1Cl,train,5,0,1,441562 +neg,NEG-C013822,Cc1nn(CC(F)(F)F)cc1C(=O)N1CCCC(CS(N)(=O)=O)C1,train,8,0,1,49992 +neg,NEG-C013823,Cc1nn(CC(F)(F)F)cc1C(=O)Nc1ccc2c(c1)C(=O)NCC2,train,6,0,1,516252 +neg,NEG-C013824,Cc1nn(CC(F)(F)F)cc1Nc1ncc(Br)c(NCc2ccc(S(N)(=O)=O)cc2)n1,train,5,0,1,165893 +neg,NEG-C013825,Cc1nn(CCC(=O)NNC(=S)Nc2cccc(Cl)c2)c(C)c1Br,train,5,0,1,94785 +neg,NEG-C013826,Cc1nn(CCC(=O)Nc2ccc(F)cc2)c(C)c1Br,train,8,0,1,62533 +neg,NEG-C013828,Cc1nn(CCNC(=O)C2CCN(S(C)(=O)=O)CC2)c(C)c1-c1ccco1,train,5,0,1,235449 +neg,NEG-C013829,Cc1nn(CCNC(=O)Cn2c(=O)oc3ccccc32)c(C)c1-c1ccccc1,train,5,0,1,334590 +neg,NEG-C013830,Cc1nn(CCNC(=O)c2ccc(C(F)(F)F)nc2)c(C)c1-c1ccsc1,train,8,0,1,206205 +neg,NEG-C013834,Cc1nn(CCNS(=O)(=O)Cc2ccc(C(F)(F)F)cc2)c(C)c1-c1ccco1,train,8,0,1,533905 +neg,NEG-C013835,Cc1nn(CCNS(=O)(=O)Cc2ccccc2F)c(C)c1-c1ccsc1,train,5,0,1,216754 +neg,NEG-C013836,Cc1nn(CCNS(=O)(=O)c2c(C)nn(C)c2C)c(C)c1-c1ccsc1,train,5,0,1,191338 +neg,NEG-C013837,Cc1nn(CCNS(=O)(=O)c2ccc(Cl)cc2)c(C)c1C,train,5,0,1,70801 +neg,NEG-C013838,Cc1nn(CCNS(=O)(=O)c2ccc(OC(F)(F)F)cc2)c(C)c1-c1ccco1,train,8,0,1,209419 +neg,NEG-C013839,Cc1nn(CCNS(=O)(=O)c2ccc3c(c2)CCCC3)c(C)c1-c1ccco1,train,5,0,1,320027 +neg,NEG-C013840,Cc1nn(CCNS(=O)(=O)c2cccc(C(F)(F)F)c2)c(C)c1-c1ccsc1,train,4,0,1,209362 +neg,NEG-C013844,Cc1nn(Cc2ccc(Cl)cc2Cl)c2sc(C(=O)O)cc12,train,7,0,1,453146 +neg,NEG-C013846,Cc1nn(Cc2cccc(C(=O)N/N=C/c3cccc4cccnc34)c2)c(C)c1Cl,train,5,0,1,348869 +neg,NEG-C013847,Cc1nn(Cc2ccccc2Cl)c(C)c1NC(=O)C(F)(F)F,train,5,0,1,58748 +neg,NEG-C013848,Cc1nn2c(CNC(=O)c3cccnc3)c(-c3ccccc3)nc2s1,train,5,0,1,202520 +neg,NEG-C013849,Cc1nn2c(CNS(=O)(=O)c3cc(F)cc(F)c3)c(-c3ccccc3)nc2s1,train,5,0,1,200007 +neg,NEG-C013850,Cc1nn2c(S(=O)(=O)NCc3cccs3)c(C)nc2s1,train,5,0,1,13674 +neg,NEG-C013851,Cc1nn2c([nH]c(=O)c3cccnc32)c1C#N,train,5,0,1,19722 +neg,NEG-C013852,Cc1nn2c(c1-c1ccc(Cl)c(S(=O)(=O)NCCC(C)C)c1)NC(=O)CCC2=O,train,6,0,1,535082 +neg,NEG-C013853,Cc1nn2cc[nH]c(=O)c2c1C(=O)N(CC(C)C)CC(C)C,train,4,0,1,152704 +neg,NEG-C013854,Cc1nnc(-c2c(C)[nH]c(C)c2S(=O)(=O)N2CCC(N3CCCCC3)CC2)o1,train,8,0,1,536845 +neg,NEG-C013855,Cc1nnc(-c2c(C)[nH]c(C)c2S(=O)(=O)N2CCCC(C)C2)o1,train,8,0,1,111167 +neg,NEG-C013857,Cc1nnc(-c2cc3ccccc3n2CC(=O)Nc2ccc(F)cc2F)o1,train,8,0,1,239253 +neg,NEG-C013858,Cc1nnc(-c2ccc(C(=O)O)cc2)n1C,train,5,0,1,11615 +neg,NEG-C013861,Cc1nnc(-c2ccc3ccn(CC(=O)Nc4ccccc4F)c3c2)o1,train,8,0,1,240107 +neg,NEG-C013862,Cc1nnc(-c2nnc(NCC3CCCCC3)c3ccccc23)o1,train,8,0,1,222003 +neg,NEG-C013863,Cc1nnc(-c2sc(NC(=O)[C@H](C(C)C)n3c(=O)[nH]c4ccccc4c3=O)nc2C)o1,train,8,0,1,283675 +neg,NEG-C013864,Cc1nnc(C(=O)NC(C)(C)c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)o1,train,26,0,1,284672 +neg,NEG-C013865,Cc1nnc(CCC(=O)O)n1C,train,2,0,1,431262 +neg,NEG-C013867,Cc1nnc(CNC(=O)C2CCCN2C(=O)c2cc(Cl)ccc2Cl)n1C,train,8,0,1,468323 +neg,NEG-C013868,Cc1nnc(N2CC(NC(=O)C(C)Oc3ccccc3F)C2)s1,train,5,0,1,95901 +neg,NEG-C013869,Cc1nnc(N2CC(NC(=O)C3(c4ccc(F)cc4)CC3)C2)s1,train,5,0,1,130634 +neg,NEG-C013870,Cc1nnc(N2CC(NC(=O)C3CCC(F)(F)CC3)C2)s1,train,8,0,1,48518 +neg,NEG-C013871,Cc1nnc(N2CC(NC(=O)C3CCCc4ccccc43)C2)s1,train,5,0,1,181376 +neg,NEG-C013873,Cc1nnc(N2CC(NC(=O)Cc3cn(C)c4ccccc34)C2)s1,train,5,0,1,177634 +neg,NEG-C013875,Cc1nnc(N2CC(NC(=O)Nc3cccc(Cl)c3)C2)s1,train,8,0,1,41260 +neg,NEG-C013877,Cc1nnc(N2CC(NC(=O)c3cc(F)cc(Cl)c3)C2)s1,train,8,0,1,507041 +neg,NEG-C013878,Cc1nnc(N2CC(NC(=O)c3ccc(Br)o3)C2)s1,train,8,0,1,447708 +neg,NEG-C013879,Cc1nnc(N2CC(NC(=O)c3ccc(C(F)(F)F)nc3)C2)s1,train,8,0,1,38138 +neg,NEG-C013880,Cc1nnc(N2CC(NC(=O)c3ccc(OC(C)C)cc3)C2)s1,train,8,0,1,143419 +neg,NEG-C013881,Cc1nnc(N2CC(NC(=O)c3cccc(-n4cccn4)c3)C2)s1,train,8,0,1,516983 +neg,NEG-C013883,Cc1nnc(N2CC(Nc3ccc(C(F)(F)F)cn3)C2)s1,train,8,0,1,23619 +neg,NEG-C013885,Cc1nnc(NC(=O)C2CC(=O)N(Cc3ccccc3)C2)s1,train,8,0,1,94137 +neg,NEG-C013887,Cc1nnc(NC(=O)C2CCCCC2C(=O)O)s1,train,5,0,1,16454 +neg,NEG-C013889,Cc1nnc(NC(=O)CN2CCC3(CC2)NC(=O)N(Cc2ccc(F)cc2)C3=O)s1,train,8,0,1,479632 +neg,NEG-C013891,Cc1nnc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)s1,train,8,0,1,41642 +neg,NEG-C013892,Cc1nnc(NC(=O)Cn2nc3n(c2=O)CCCCC3)s1,train,5,0,1,29886 +neg,NEG-C013893,Cc1nnc(NC(=O)N(C)Cc2cnn(C)c2)s1,train,5,0,1,503091 +neg,NEG-C013895,Cc1nnc(NC(=O)c2ccc(C(=O)O)nc2)n1C1CC1,train,5,0,1,40664 +neg,NEG-C013901,Cc1nnc(SCC(=O)Nc2ccccc2N2CCN(S(C)(=O)=O)CC2)n1C,train,5,0,1,193659 +neg,NEG-C013902,Cc1nnc(SCC(=O)Nc2nc3ccc(Br)cc3s2)s1,train,5,0,1,34917 +neg,NEG-C013903,Cc1nnc(SCC(=O)Nc2nc3ccccc3s2)o1,train,5,0,1,22036 +neg,NEG-C013904,Cc1nnc(SCC(=O)Nc2oc(C)c(C)c2C#N)s1,train,8,0,1,24634 +neg,NEG-C013905,Cc1nnc(SCc2nc3ccccc3c(=O)n2-c2ccccc2Cl)n1N,train,5,0,1,201568 +neg,NEG-C013907,Cc1nnc2ccc(C(=O)NC3CCOC(C)(C)C3)cn12,train,6,0,1,459636 +neg,NEG-C013908,Cc1nnc2ccc(C(=O)Nc3ccc(Cl)c(F)c3)nn12,train,8,0,1,54692 +neg,NEG-C013909,Cc1nnc2ccc(C(=O)Nc3cccc(Cl)c3Cl)nn12,train,3,0,1,54599 +neg,NEG-C013911,Cc1nnc2ccc(C(=O)O)cc2c1C,train,6,0,1,503576 +neg,NEG-C013912,Cc1nnc2ccc(C(=O)O)cn12,train,5,0,1,437988 +neg,NEG-C013913,Cc1nnc2ccc(N3CC4CN(C(=O)Cc5cccc(C(F)(F)F)c5)CC4C3)nn12,train,5,0,1,310593 +neg,NEG-C013914,Cc1nnc2ccc(NCC(c3ccco3)N3CCCCC3)nn12,train,5,0,1,188916 +neg,NEG-C013916,Cc1nnc2ccc(NCc3ccc(Br)cc3)nn12,train,8,0,1,37721 +neg,NEG-C013917,Cc1nnc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cn12,train,6,0,1,37055 +neg,NEG-C013918,Cc1nnc2n1CC(C(=O)N(C)C)N(C(=O)Cc1cccc(O)c1)C2,train,5,0,1,525692 +neg,NEG-C013919,Cc1nnc2n1CC(C(=O)NCC1(c3ccc(F)cc3Cl)CC1)CC2,train,4,0,1,474174 +neg,NEG-C013924,Cc1nnc2sc(-c3ccc(NC(=O)c4ccco4)cc3)nn12,train,8,0,1,82894 +neg,NEG-C013926,Cc1nnc2sc(=C(O)c3ccc(F)cc3)c(=O)n2c1=O,train,8,0,1,54331 +neg,NEG-C013927,Cc1nnc2sc(C(=O)NCc3ccc(S(=O)(=O)C(F)(F)F)cc3)c(N)c2c1C,train,8,0,1,161810 +neg,NEG-C013928,Cc1nnccc1C(=O)NC1(CO)CCCCCCC1,train,8,0,1,112217 +neg,NEG-C013929,Cc1nnccc1C(=O)NCC1(c2cnn(C)c2)CCCO1,train,5,0,1,103699 +neg,NEG-C013930,Cc1nnccc1C(=O)Nc1ccc(Cc2ccncc2)cc1,train,8,0,1,527984 +neg,NEG-C013931,Cc1nnccc1NC(=O)N1CCC(CCc2ccccc2)CC1,train,5,0,1,264650 +neg,NEG-C013933,Cc1nnnn1-c1cc(NC(=O)NCC(O)c2ccc(F)cc2)ccc1F,train,8,0,1,163920 +neg,NEG-C013934,Cc1nnnn1-c1cccc(NC(=O)C(CC(C)C)n2cccc2)c1,train,8,0,1,226282 +neg,NEG-C013935,Cc1nnnn1-c1cccc(NC(=O)NC2CCc3nnnn3CC2)c1,train,5,0,1,98975 +neg,NEG-C013936,Cc1nnnn1-c1cccc(NC(=O)NCCN2CCC(C)CC2)c1,train,5,0,1,195119 +neg,NEG-C013937,Cc1nnnn1-c1cccc(NC(=O)c2ccc(=O)[nH]c2)c1,train,8,0,1,58300 +neg,NEG-C013938,Cc1nnnn1C(Cc1ccccc1)C(=O)NCc1cccc(N(C)C)n1,train,5,0,1,263139 +neg,NEG-C013939,Cc1nnsc1C(=O)NC1CN(c2cc(C(F)(F)F)ccn2)C1,train,4,0,1,38124 +neg,NEG-C013941,Cc1nnsc1C(=O)NCc1cccc(Oc2ccccn2)c1,train,8,0,1,516017 +neg,NEG-C013942,Cc1nnsc1C(=O)Nc1cc(C(F)(F)F)ccc1Cl,train,8,0,1,448532 +neg,NEG-C013943,Cc1nnsc1C(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1,train,8,0,1,115680 +neg,NEG-C013944,Cc1nnsc1C(=O)Nc1ccc(C(=O)c2ccc(F)cc2)cc1,train,8,0,1,521573 +neg,NEG-C013945,Cc1nnsc1CNc1ncnc2sc3c(c12)CCC(C)C3,train,8,0,1,458501 +neg,NEG-C013947,Cc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1,train,13,0,1,552014 +neg,NEG-C013948,Cc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1Cl,train,8,0,1,390914 +neg,NEG-C013950,Cc1noc(-c2ccc(NC(=O)N3CCCC3)cn2)n1,train,8,0,1,43782 +neg,NEG-C013953,Cc1noc(-c2ccccc2)c1NC(=O)NC(C)(C)C(C)(C)O,train,8,0,1,190014 +neg,NEG-C013956,Cc1noc(C(C)C)c1C(=O)O,train,5,0,1,435504 +neg,NEG-C013958,Cc1noc(C(F)(F)F)c1C(=O)O,train,8,0,1,429449 +neg,NEG-C013959,Cc1noc(C(F)F)c1C(=O)O,train,8,0,1,429569 +neg,NEG-C013960,Cc1noc(C)c1-c1cc(C(O)(c2ccccn2)c2ccccn2)c2nc(C3CC3)[nH]c2c1,train,5,0,1,383912 +neg,NEG-C013962,Cc1noc(C)c1-c1cc(Cl)c(Nc2ccccc2C(=O)O)c(Cl)c1,train,5,0,1,199632 +neg,NEG-C013963,Cc1noc(C)c1-c1cc(O)cc(C(O)c2cccnc2)c1,train,5,0,1,164744 +neg,NEG-C013965,Cc1noc(C)c1-c1ccc(C(=O)N2[C@@H](c3ccccc3Cl)SC[C@H]2C(=O)O)cc1,train,8,0,1,489164 +neg,NEG-C013966,Cc1noc(C)c1-c1ccc(CNC(=O)Nc2c(F)cccc2F)o1,train,8,0,1,161646 +neg,NEG-C013967,Cc1noc(C)c1-c1ccc(S(=O)(=O)NCC2CCCO2)cc1,train,4,0,1,142947 +neg,NEG-C013968,Cc1noc(C)c1-c1ccc(S(=O)(=O)NCCc2ccccc2)cc1,train,8,0,1,252890 +neg,NEG-C013969,Cc1noc(C)c1-c1ccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)cc1,train,8,0,1,246738 +neg,NEG-C013970,Cc1noc(C)c1-c1ccc(S(=O)(=O)NCc2ccco2)cc1,train,5,0,1,127661 +neg,NEG-C013971,Cc1noc(C)c1-c1ccc(S(=O)(=O)Nc2ccc(Br)cc2F)cc1,train,8,0,1,158409 +neg,NEG-C013972,Cc1noc(C)c1-c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1,train,8,0,1,161243 +neg,NEG-C013973,Cc1noc(C)c1-c1ccc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)cc1,train,8,0,1,246756 +neg,NEG-C013975,Cc1noc(C)c1C(=O)NC1(C(=O)O)CCc2ccccc21,train,8,0,1,127456 +neg,NEG-C013978,Cc1noc(C)c1C(=O)NCC1(CO)CCCC1,train,8,0,1,51062 +neg,NEG-C013980,Cc1noc(C)c1C(=O)NCc1cccc(C(=O)O)c1,train,8,0,1,61683 +neg,NEG-C013983,Cc1noc(C)c1C(=O)Nc1cccc(-n2ncc(C(=O)O)c2C)c1,train,8,0,1,165298 +neg,NEG-C013984,Cc1noc(C)c1C(=O)Nc1cnn(CC2CCCCO2)c1,train,8,0,1,106674 +neg,NEG-C013985,Cc1noc(C)c1C(C)(C)C(=O)O,train,8,0,1,442141 +neg,NEG-C013986,Cc1noc(C)c1C(C)(C)NC(=O)c1cnn(C(C)C)c1,train,5,0,1,110939 +neg,NEG-C013987,Cc1noc(C)c1C(C)C(=O)O,train,5,0,1,435486 +neg,NEG-C013988,Cc1noc(C)c1C(C)CC(=O)O,train,5,0,1,442126 +neg,NEG-C013989,Cc1noc(C)c1CC(=O)N1CCCC2(C1)Nc1cccnc1N=C2NCc1ccccc1,train,4,0,1,379145 +neg,NEG-C013992,Cc1noc(C)c1CC(=O)NCC(c1cccs1)n1cccn1,train,5,0,1,135555 +neg,NEG-C013993,Cc1noc(C)c1CC(=O)NCC1(O)CCCc2occc21,train,8,0,1,142840 +neg,NEG-C013994,Cc1noc(C)c1CC(=O)NCC1(c2ccccc2)CCOCC1,train,4,0,1,264185 +neg,NEG-C013996,Cc1noc(C)c1CC(=O)NCCn1ccc2c(Cl)cccc21,train,16,0,2,523471 +neg,NEG-C013998,Cc1noc(C)c1CC(=O)NCc1cc(-c2ccccc2)on1,train,8,0,1,167698 +neg,NEG-C013999,Cc1noc(C)c1CC(=O)NCc1cc(-c2ccco2)cs1,train,8,0,1,127273 +neg,NEG-C014000,Cc1noc(C)c1CC(=O)NCc1ccc(-c2ccoc2)cc1,train,5,0,1,210243 +neg,NEG-C014001,Cc1noc(C)c1CC(=O)NCc1cccnc1Oc1ccccc1,train,5,0,1,533560 +neg,NEG-C014002,Cc1noc(C)c1CC(=O)Nc1ccc(F)c(C(=O)O)c1,train,5,0,1,59403 +neg,NEG-C014003,Cc1noc(C)c1CC(=O)Nc1cccc(C(=O)Nc2ccccn2)c1,train,5,0,1,247175 +neg,NEG-C014004,Cc1noc(C)c1CC(=O)O,train,5,0,1,434592 +neg,NEG-C014007,Cc1noc(C)c1CCC(=O)N1CCC(c2nc(C3CC3)n[nH]2)CC1,train,5,0,1,233869 +neg,NEG-C014008,Cc1noc(C)c1CCC(=O)NCC1(c2ccsc2)CCOCC1,train,3,0,1,230973 +neg,NEG-C014009,Cc1noc(C)c1CCC(=O)NCCn1cc(-c2ccco2)cn1,train,5,0,1,469392 +neg,NEG-C014010,Cc1noc(C)c1CCC(=O)NCc1ccc(-c2ccnn2C)o1,train,5,0,1,469328 +neg,NEG-C014012,Cc1noc(C)c1CCC(=O)O,train,5,0,1,435517 +neg,NEG-C014014,Cc1noc(C)c1CN1CCOc2ccccc2C1C(=O)O,train,5,0,1,517761 +neg,NEG-C014015,Cc1noc(C)c1CNC(=O)CC1CCCc2ccccc21,train,5,0,1,224259 +neg,NEG-C014017,Cc1noc(C)c1CNC(=O)c1ccc(C(=O)O)s1,train,5,0,1,24547 +neg,NEG-C014018,Cc1noc(C)c1CNC(=O)c1n[nH]c2c1C[C@H](C)O[C@@H]2C,train,8,0,1,106609 +neg,NEG-C014020,Cc1noc(C)c1NC(=O)N1CCCC(CNC(=O)C(C)C)C1,train,7,0,1,154327 +neg,NEG-C014021,Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)NCCc2csc(-c3cccs3)n2)CC1,train,5,0,1,293393 +neg,NEG-C014022,Cc1noc(C)c1S(=O)(=O)NC(=O)C1CC(=O)N(C2CCCCC2)C1,train,7,0,1,151127 +neg,NEG-C014023,Cc1noc(C)c1S(=O)(=O)NC1(c2cccs2)CCOCC1,train,8,0,1,454736 +neg,NEG-C014024,Cc1noc(C)c1S(=O)(=O)NC1CN(C2CCOCC2)C1,train,8,0,1,52194 +neg,NEG-C014027,Cc1noc(C)c1S(=O)(=O)Nc1ccc(Br)cc1,train,8,0,1,11070 +neg,NEG-C014028,Cc1noc(C2(C)CCN(C(=O)c3n[nH]c4c3C[C@H](C)O[C@@H]4C)CC2)n1,train,8,0,1,233968 +neg,NEG-C014029,Cc1noc(C2(NC(=O)Cc3ccc(F)cc3)CCCCC2)n1,train,2,0,1,179316 +neg,NEG-C014030,Cc1noc(C2(NC(=O)Nc3ccc4c(c3)OCO4)CCCCC2)n1,train,8,0,1,181255 +neg,NEG-C014031,Cc1noc(C2CC(F)CN2C(=O)Cn2nnc3ccccc32)n1,train,10,0,1,90274 +neg,NEG-C014032,Cc1noc(C2CC2)c1C(=O)O,train,5,0,1,438972 +neg,NEG-C014037,Cc1noc(CCN2CC(O)=C(c3nc4ccccc4[nH]3)C2=N)n1,train,5,0,1,516916 +neg,NEG-C014038,Cc1noc(CCNC(=O)CCCc2nc(=O)c3ccccc3[nH]2)n1,train,8,0,1,468688 +neg,NEG-C014040,Cc1noc(CNC(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)n1,train,5,0,1,222391 +neg,NEG-C014042,Cc1noc(CNC(=O)c2c(-n3cnnn3)sc(C)c2C)n1,train,5,0,1,25718 +neg,NEG-C014043,Cc1noc(CNC(=O)c2c(-n3cnnn3)sc3c2CCC3)n1,train,5,0,1,40706 +neg,NEG-C014044,Cc1noc(CNC(=O)c2cc3ccccc3[nH]2)n1,train,8,0,1,38794 +neg,NEG-C014046,Cc1noc(Cl)c1CCC(=O)O,train,3,0,1,501416 +neg,NEG-C014048,Cc1noc(NC(=O)c2c(O)c3cccc4c3n(c2=O)CCC4)c1C,train,5,0,1,207622 +neg,NEG-C014049,Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C,train,10,0,1,14499 +neg,NEG-C014050,Cc1noc([C@H]2C[C@H](CNC(=O)Cc3ccc(F)cc3)[C@H](O)C2)n1,train,8,0,1,179340 +neg,NEG-C014051,Cc1noc([C@H]2C[C@H](CNc3cnccn3)[C@H](O)C2)n1,train,8,0,1,47384 +neg,NEG-C014053,Cc1noc2nc(-c3ccco3)cc(C(=O)NCc3ccccc3Cn3cncn3)c12,train,5,0,1,329588 +neg,NEG-C014054,Cc1noc2nc(C(C)C)cc(C(=O)NCCc3c[nH]c4ccccc34)c12,train,5,0,1,313711 +neg,NEG-C014055,Cc1noc2ncc(C(=O)NCC(C)(O)C(=O)O)cc12,train,8,0,1,25603 +neg,NEG-C014056,Cc1noc2ncc(NC(=O)c3cccc(NS(C)(=O)=O)c3)cc12,train,8,0,1,88554 +neg,NEG-C014057,Cc1noc2ncc(S(=O)(=O)NCCC3=CCCCC3)cc12,train,8,0,1,459121 +neg,NEG-C014059,Cc1noc2ncn(CC(=O)NCCc3ccccc3Cl)c(=O)c12,train,9,0,1,122804 +neg,NEG-C014060,Cc1noc2ncnc(NC(CO)c3ccccc3OC(F)(F)F)c12,train,8,0,1,85847 +neg,NEG-C014061,Cc1nocc1C(=O)O,train,3,0,1,427551 +neg,NEG-C014062,Cc1nocc1CC(=O)O,train,4,0,1,557602 +neg,NEG-C014063,Cc1nocc1NC(=O)NCC(C)(O)c1ccc(F)cc1,train,14,0,1,66032 +neg,NEG-C014064,Cc1nonc1NC(=O)C(C)Oc1ccc(C(C)(C)C)cc1,train,13,0,1,145447 +neg,NEG-C014065,Cc1nsc(Br)c1C(=O)NC(C)CC(C)O,train,5,0,1,4808 +neg,NEG-C014066,Cc1nsc(C)c1C(=O)O,train,5,0,1,430196 +neg,NEG-C014067,Cc1nsc(N2CCCCC2CNS(C)(=O)=O)n1,train,5,0,1,5891 +neg,NEG-C014069,Cc1nsc(NC(=O)N2CCC(c3cnn(C)c3)CC2)c1C#N,train,6,0,1,101382 +neg,NEG-C014070,Cc1nsc(NC2CC2)c1C(=O)O,train,5,0,1,435095 +neg,NEG-C014071,Cc1nsc2ncc(C(=O)N3CCC(C(=O)O)C3)cc12,train,5,0,1,40451 +neg,NEG-C014075,Cc1oc(-c2[nH]ncc2C(=O)N(C)C)cc1S(=O)(=O)NCCCN(C)C,train,8,0,1,153862 +neg,NEG-C014076,Cc1oc(-c2[nH]ncc2C(=O)N2CCCC2)cc1S(=O)(=O)NCCCc1ccccc1,train,8,0,1,545978 +neg,NEG-C014077,Cc1oc(-c2[nH]ncc2C(=O)N2CCCC2)cc1S(=O)(=O)NCc1cc(F)ccc1F,train,8,0,1,281681 +neg,NEG-C014079,Cc1oc(-c2ccc(NC(=O)CC(C)(C)C)cc2)nc1Cn1cccn1,train,8,0,1,293150 +neg,NEG-C014080,Cc1oc(-c2ccccc2)nc1CCNC(=O)c1cccc(C#N)c1,train,5,0,1,276628 +neg,NEG-C014081,Cc1oc(-c2ccco2)nc1CC(=O)N1CCN(C(=O)Cn2cnnn2)CC1,train,5,0,1,524186 +neg,NEG-C014082,Cc1oc(-c2cccs2)nc1CC(=O)N1CCC(O)(C(N)=O)CC1,train,5,0,1,139253 +neg,NEG-C014083,Cc1oc(-c2cccs2)nc1CSc1ncnc2nc[nH]c12,train,5,0,1,56806 +neg,NEG-C014084,Cc1oc(-c2ccn[nH]2)cc1S(=O)(=O)Nc1ccc(F)c(Cl)c1,train,8,0,1,56187 +neg,NEG-C014087,Cc1oc(=O)oc1COC(=O)C1=C([C@H]2CCCO2)S[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12,train,5,0,1,178230 +neg,NEG-C014088,Cc1oc(=O)oc1COC(=O)C1=C([C@H]2CCCO2)S[C@H]2[C@H]([C@H](C)O)C(=O)N12,train,5,0,1,178246 +neg,NEG-C014091,Cc1oc(C(=O)N2CCC[C@H](C(=O)O)C2)cc1S(=O)(=O)N1CCCC1,train,8,0,1,464118 +neg,NEG-C014092,Cc1oc(C(=O)NCc2cccnc2)cc1S(=O)(=O)N(C)c1ccccc1,train,8,0,1,249597 +neg,NEG-C014093,Cc1oc(C(=O)O)cc1S(=O)(=O)N(C)c1cccc2cccnc12,train,5,0,1,121288 +neg,NEG-C014094,Cc1oc(C(=O)O)cc1S(=O)(=O)N1CCCC1,train,5,0,1,4159 +neg,NEG-C014095,Cc1oc(C(=O)O)cc1S(=O)(=O)Nc1ccccc1-n1ccnn1,train,5,0,1,509206 +neg,NEG-C014096,Cc1oc(C(C)C)cc1C(=O)N(C)Cc1ncn[nH]1,train,8,0,1,49217 +neg,NEG-C014098,Cc1oc(C)c(S(=O)(=O)NCc2ccsc2)c1C(=O)O,train,8,0,1,505645 +neg,NEG-C014100,Cc1oc(CNS(=O)(=O)CC2CCCO2)cc1C(=O)O,train,8,0,1,31099 +neg,NEG-C014101,Cc1oc(NC(=O)CS(=O)(=O)c2ccccc2)c(C#N)c1C,train,8,0,1,88094 +neg,NEG-C014102,Cc1oc2cc3oc(=O)c(CC(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)O)c(C)c3cc2c1C,train,8,0,1,391161 +neg,NEG-C014103,Cc1oc2cc3oc(=O)c(CC(=O)N[C@H](CC(C)C)C(=O)O)c(C)c3cc2c1-c1ccccc1,train,8,0,1,392125 +neg,NEG-C014105,Cc1oc2ccccc2c1CNC(=O)N1CCC(CS(N)(=O)=O)CC1,train,5,0,1,190536 +neg,NEG-C014106,Cc1oc2nc3c(c(NC(=O)CN4CCCC4=O)c2c1C)CCCC3,train,4,0,1,262055 +neg,NEG-C014107,Cc1oc2nc[nH]c(=O)c2c1C(=O)NC(C)C(=O)O,train,8,0,1,11863 +neg,NEG-C014108,Cc1occ(C(F)(F)F)c1C(=O)NCC1(C(=O)O)CC1,train,8,0,1,23640 +neg,NEG-C014109,Cc1occc(=O)c1O[C@@H]1O[C@H](COC(=O)CC(C)(O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]1O,train,8,0,1,232559 +neg,NEG-C014110,Cc1occc1-c1nnc2sc(-c3cc(CC(C)C)[nH]n3)nn12,train,8,0,1,94566 +neg,NEG-C014112,Cc1occc1C(=O)NC1(C(=O)O)CCCC1,train,7,0,1,450257 +neg,NEG-C014113,Cc1occc1C(=O)NC1CCCCCC1C(=O)O,train,8,0,1,74647 +neg,NEG-C014114,Cc1occc1C(=O)NCCCCNC(=O)c1ccoc1C,train,5,0,1,142827 +neg,NEG-C014115,Cc1occc1C(=O)NNC(=O)COc1ccc2ccccc2c1,train,8,0,1,204399 +neg,NEG-C014116,Cc1occc1C(=O)NNC(=O)c1ccc(C(C)(C)C)cc1,train,4,0,1,179906 +neg,NEG-C014117,Cc1occc1C(=O)NNC(=O)c1ccccc1I,train,5,0,1,37113 +neg,NEG-C014119,Cc1ocnc1CNc1ncnc2sc(-c3ccccc3)cc12,train,5,0,1,160120 +neg,NEG-C014120,Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O,train,9,0,1,242542 +neg,NEG-C014121,Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Nn1cnnc1,train,8,0,1,54630 +neg,NEG-C014122,Cc1onc(-c2c(Cl)cccc2Cl)c1CNc1cccc(C(=O)c2cn(CCCC(=O)O)c3ccccc23)c1,train,4,0,1,405245 +neg,NEG-C014123,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O,train,13,0,1,478066 +neg,NEG-C014124,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)O,train,8,0,1,19565 +neg,NEG-C014126,Cc1onc(-c2cccc(Cl)c2)c1C(=O)O,train,5,0,1,448612 +neg,NEG-C014127,Cc1onc(-c2ccccc2)c1-c1ccc(S(N)(=O)=O)cc1,train,8,0,1,121098 +neg,NEG-C014128,Cc1onc(-c2ccccc2)c1C(=O)N/N=C/c1ccncc1,train,8,0,1,159959 +neg,NEG-C014129,Cc1onc(-c2ccccc2)c1C(=O)NCCCn1ccnc1,train,8,0,1,172116 +neg,NEG-C014131,Cc1onc(-c2ccccc2)c1C(=O)NNC(=O)NC1CCCCC1,train,5,0,1,225802 +neg,NEG-C014132,Cc1onc(-c2ccccc2)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O,train,21,0,1,249751 +neg,NEG-C014134,Cc1onc(-c2ccccc2)c1C(=O)Nc1ccncc1,train,8,0,1,119297 +neg,NEG-C014136,Cc1onc(-c2ccccc2)c1C(=O)Nc1nnc(C(C)C)s1,train,8,0,1,128010 +neg,NEG-C014138,Cc1onc(-c2ccccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O,train,13,0,1,244945 +neg,NEG-C014140,Cc1onc(-c2ccccc2Cl)c1C(=O)O,train,5,0,1,448622 +neg,NEG-C014142,Cc1onc(C2CC2)c1C(=O)O,train,5,0,1,438950 +neg,NEG-C014144,Cc1onc(N)c1S(=O)(=O)NC(=O)C1CC1(Cl)Cl,train,8,0,1,502380 +neg,NEG-C014145,Cc1onc(N)c1S(=O)(=O)NC1CCCC1(C)C,train,5,0,1,18707 +neg,NEG-C014146,Cc1oncc1-c1nn2c(Cc3ccccc3F)nnc2s1,train,8,0,1,508779 +neg,NEG-C014148,Cc1oncc1C(=O)NCC1(c2cccs2)CCOCC1,train,8,0,1,99250 +neg,NEG-C014149,Cc1oncc1C(=O)NCCc1ccc(-c2cnn(C)c2)s1,train,5,0,1,94087 +neg,NEG-C014150,Cc1oncc1C(=O)NCCn1nc(-c2ccccn2)cc1C1CC1,train,5,0,1,215042 +neg,NEG-C014151,Cc1oncc1C(=O)Nc1ccc(C(F)(F)F)cc1,train,16,0,1,35081 +neg,NEG-C014152,Cc1oncc1C(=O)Nc1ccc(I)cc1,train,8,0,1,20799 +neg,NEG-C014155,Cc1oncc1CNC(=O)c1ccc(Oc2ccccc2)cc1,train,5,0,1,204121 +neg,NEG-C014158,Cc1sc(-c2cc(C(F)(F)F)on2)cc1S(=O)(=O)NCC(C)c1ccccc1,train,8,0,1,206127 +neg,NEG-C014160,Cc1sc(-c2ccco2)nc1C(=O)N(C)C(C)C(=O)O,train,5,0,1,507422 +neg,NEG-C014161,Cc1sc(-c2ccn[nH]2)cc1NC(=O)CCc1ccccc1,train,16,0,2,168300 +neg,NEG-C014162,Cc1sc(-c2ccn[nH]2)cc1NC(=O)c1cccc(N(C)C)c1,train,8,0,1,172853 +neg,NEG-C014163,Cc1sc(-c2nnc(C(=O)N3CCCC3)o2)cc1S(=O)(=O)NCc1cccnc1,train,5,0,1,215193 +neg,NEG-C014166,Cc1sc(C(=O)O)cc1Br,train,10,0,1,429528 +neg,NEG-C014168,Cc1sc(C)c(C(=O)NC2(c3ccc(C(=O)O)cc3)CC2)c1Cc1ccc(C(F)(F)F)cc1,train,4,0,1,550161 +neg,NEG-C014169,Cc1sc(CCNC(=O)c2ccc(C(F)(F)F)nc2)nc1-c1ccccc1,train,8,0,1,241304 +neg,NEG-C014170,Cc1sc(CN(C)C)c2c1C(=O)c1ccccc1CS2,train,4,0,1,133014 +neg,NEG-C014171,Cc1sc(NC(=O)C2CC2)nc1-c1ccc2c(c1)N(C)C(=O)CO2,train,5,0,1,167962 +neg,NEG-C014172,Cc1sc(NC(=O)COc2ccc(Cl)cc2)nc1-c1ccc2c(c1)NC(=O)C(C)O2,train,5,0,1,304907 +neg,NEG-C014174,Cc1sc(NC(=O)COc2ccccc2)c(C(N)=O)c1C,train,3,0,1,93427 +neg,NEG-C014175,Cc1sc(NC(=O)CSc2ccc(Cl)cc2)c(C#N)c1C,train,8,0,1,85283 +neg,NEG-C014176,Cc1sc(NC(=O)CSc2nnc3sc4ccccc4n23)c(C#N)c1C,train,8,0,1,158227 +neg,NEG-C014177,Cc1sc(NC(=O)Cn2nc(C(F)(F)F)cc2C)c(C(=O)OC(C)C)c1C,train,5,0,1,179027 +neg,NEG-C014178,Cc1sc(NC(=O)Nc2ccc(Cl)cc2)c(C(N)=O)c1C,train,8,0,1,453789 +neg,NEG-C014179,Cc1sc(NC(=O)c2ccc(Cl)cc2Cl)c(C#N)c1C,train,8,0,1,55146 +neg,NEG-C014180,Cc1sc(NC(=O)c2ccc3c(c2)OCO3)c(C#N)c1C,train,8,0,1,84071 +neg,NEG-C014181,Cc1sc(NC(=O)c2ccccc2)c(C(=O)N2CCOCC2)c1C,train,4,0,1,217645 +neg,NEG-C014182,Cc1sc(NC(=O)c2cccnc2Cl)nc1-c1ccccc1,train,8,0,1,117155 +neg,NEG-C014183,Cc1sc(NC(=O)c2nccn3ccnc23)nc1-c1ccc2c(c1)CCC(=O)N2,train,3,0,1,537298 +neg,NEG-C014184,Cc1sc(NC(=S)NC(=O)C2CCCCC2)c(C(N)=O)c1C,train,8,0,1,108514 +neg,NEG-C014185,Cc1sc(NC(=S)NC(=O)CC(C)C)c(C(N)=O)c1C,train,8,0,1,50068 +neg,NEG-C014186,Cc1sc(NC(=S)NC(=O)c2ccccc2)c(C#N)c1C,train,8,0,1,456288 +neg,NEG-C014187,Cc1sc(NC(=S)NC(=O)c2ccco2)c(C(N)=O)c1C,train,13,0,2,40461 +neg,NEG-C014188,Cc1sc(NC(=S)Nc2ccc(F)cc2)c(C(N)=O)c1C,train,8,0,1,61325 +neg,NEG-C014189,Cc1sc2[nH]c(=O)n(-c3ccc(Cl)c(Cl)c3)c(=O)c2c1C,train,16,0,2,453130 +neg,NEG-C014191,Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCCC(=O)NCc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)c1nnc(C)n1-2,train,4,0,1,418786 +neg,NEG-C014194,Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)Nc1ccc(O)cc1)c1nnc(C)n1-2,train,5,0,1,374271 +neg,NEG-C014195,Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)Nc1ccc(OCCOCCOCCOCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)cc1)c1nnc(C)n1-2,train,8,0,1,422825 +neg,NEG-C014197,Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)OC(C)(C)C)C(=O)N2,train,5,0,1,315064 +neg,NEG-C014198,Cc1sc2nc(C(C)N3C[C@@H](N)[C@H](c4ccccc4)C3)[nH]c(=O)c2c1C,train,3,0,1,539992 +neg,NEG-C014199,Cc1sc2nc(C)n(NC(=O)c3ccc(COCC(F)(F)F)cc3)c(=O)c2c1C,train,8,0,1,245227 +neg,NEG-C014201,Cc1sc2nc(CNc3ccc(F)cc3)[nH]c(=O)c2c1C,train,8,0,1,87730 +neg,NEG-C014202,Cc1sc2nc(CNc3ccccc3Cl)[nH]c(=O)c2c1C,train,5,0,1,87007 +neg,NEG-C014203,Cc1sc2nc(CS(=O)(=O)c3ccccc3)[nH]c(=O)c2c1C,train,8,0,1,456572 +neg,NEG-C014204,Cc1sc2nc(CSC(C)C(=O)NCCN3CCCC(C)C3)[nH]c(=O)c2c1C,train,8,0,1,301130 +neg,NEG-C014205,Cc1sc2nc(SCC(=O)N3CCCC3)[nH]c(=O)c2c1C,train,8,0,1,68912 +neg,NEG-C014206,Cc1sc2nc(SCC(=O)NCCOCCO)nc(N)c2c1C,train,5,0,1,455267 +neg,NEG-C014207,Cc1sc2nc(SCC(=O)NCc3ccco3)[nH]c(=O)c2c1C,train,8,0,1,90803 +neg,NEG-C014208,Cc1sc2nc(SCCCC(=O)NCCO)[nH]c(=O)c2c1C,train,8,0,1,73790 +neg,NEG-C014209,Cc1sc2ncnc(NC(C)C(=O)O)c2c1C,train,8,0,1,14445 +neg,NEG-C014210,Cc1sc2ncnc(NCc3nccn3C(F)F)c2c1C,train,5,0,1,39722 +neg,NEG-C014211,Cc1scc(C(=O)NS(=O)(=O)c2cnc3n2CCC3)c1C,train,4,0,1,507525 +neg,NEG-C014214,Clc1cc(Br)ccc1-c1ccc(CNc2ncn[nH]2)o1,train,5,0,1,35620 +neg,NEG-C014217,Clc1ccc(-n2ncc3c(NCc4ccccc4)ncnc32)cc1,train,5,0,1,471891 +neg,NEG-C014218,Clc1ccc(-n2nnnc2-c2cnoc2-c2cccs2)cc1,train,10,0,2,80206 +neg,NEG-C014220,Clc1ccc(CNc2cc(-n3ccnc3)ncn2)c(Cl)c1,train,5,0,2,56052 +neg,NEG-C014222,Clc1ccc(COc2ccc(CNc3nn[nH]n3)cc2)cc1,train,8,0,1,87062 +neg,NEG-C014223,Clc1ccc(COc2cccc(CNc3ncn[nH]3)c2)c(Cl)c1,train,7,0,1,119799 +neg,NEG-C014224,Clc1ccc(Cl)c(-c2ccc(CNc3nn[nH]n3)o2)c1,train,8,0,1,34932 +neg,NEG-C014225,Clc1ccc(N2CCC(Nc3cnccn3)C2)cc1Cl,train,5,0,1,60256 +neg,NEG-C014227,Clc1ccc(Nc2nc3ccccc3c3nc(C4CCCCC4)[nH]c23)cc1Cl,train,5,0,1,489275 +neg,NEG-C014229,Clc1ccc(OCCSCc2nc3ccccc3[nH]2)cc1,train,5,0,1,122596 +neg,NEG-C014234,Clc1ccc2nc(-c3cccc(Br)c3)[nH]c2c1,train,14,0,2,54081 +neg,NEG-C014235,Clc1ccc2ncnc(NCc3ccc4c(c3)OCO4)c2c1,train,4,0,1,116962 +neg,NEG-C014236,Clc1ccc2oc(Cc3nc4cc(Cl)ccc4o3)nc2c1,train,5,0,1,515456 +neg,NEG-C014237,Clc1cccc(C(c2ccc3nc[nH]c3c2)n2ccnc2)c1,train,5,0,1,157495 +neg,NEG-C014239,Clc1cccc(CN=C2Nc3ccccc3NC23CCNCC3)c1,train,5,0,1,254909 +neg,NEG-C014240,Clc1cccc(COc2ccccc2CNc2ncn[nH]2)c1,train,8,0,1,122701 +neg,NEG-C014241,Clc1cccc(Cl)c1CNc1ccc(CNc2ncn[nH]2)cc1,train,5,0,1,122382 +neg,NEG-C014244,Clc1cccc(Nc2nnc(-c3ccccc3)c3ccccc23)c1,train,5,0,1,273952 +neg,NEG-C014245,Clc1cccc2c(-c3nnnn3-c3ccc4ccccc4c3)c[nH]c12,train,16,0,2,238646 +neg,NEG-C014246,Clc1ccccc1-c1[nH]ncc1-c1nnnn1-c1ccccc1,train,8,0,1,460688 +neg,NEG-C014247,Clc1ccccc1C1Nn2c(Cc3ccccc3)nnc2S1,train,8,0,1,461200 +neg,NEG-C014248,Clc1cnc(NC[C@H]2CC[C@@H](c3ncn[nH]3)O2)c(Cl)c1,train,5,0,1,24926 +neg,NEG-C014249,Clc1ncoc1-c1c[nH]c2ccccc12,train,5,0,1,19573 +neg,NEG-C014252,Cn1c(-c2ccn[nH]2)nnc1N1CCC(N2CCCS2(=O)=O)CC1,train,4,0,1,77457 +neg,NEG-C014253,Cn1c(-c2n[nH]c(=O)c3ccccc23)nnc1N1CCC(c2ccc(C(F)(F)F)cc2)C1,train,5,0,1,330221 +neg,NEG-C014254,Cn1c(=O)[nH]c(=O)c2[nH]c(CCC(=O)N3CCC(C(=O)Nc4cccc(F)c4)CC3)nc21,train,8,0,1,315413 +neg,NEG-C014255,Cn1c(=O)[nH]c(=O)c2[nH]cnc21,train,5,0,1,429925 +neg,NEG-C014256,Cn1c(=O)[nH]c(=O)c2c(C3C(=O)Nc4ccccc43)c(-c3ccc4ccccc4c3)[nH]c21,train,4,0,1,373351 +neg,NEG-C014257,Cn1c(=O)[nH]c(=O)c2c1n1c(-c3ccc(Br)cc3)nnc1n2Cc1ccc(F)cc1,train,5,0,1,273879 +neg,NEG-C014258,Cn1c(=O)[nH]c(=O)c2c1nc(SCCc1ccccc1)n2CC(O)COc1ccccc1,train,8,0,1,353928 +neg,NEG-C014260,Cn1c(=O)[nH]c(=O)c2cc(S(=O)(=O)NCC(F)(F)F)cnc21,train,8,0,1,9005 +neg,NEG-C014262,Cn1c(=O)[nH]c2c(C(=O)N3CCC4(CC3)OCCO4)snc2c1=O,train,5,0,1,510206 +neg,NEG-C014263,Cn1c(=O)[nH]c2cc(C(=O)N3CCC(Oc4ccccc4Cl)C3)ccc21,train,5,0,1,244894 +neg,NEG-C014266,Cn1c(=O)[nH]c2ccc(C(=O)N3CCS(=O)(=O)C4(CCCCC4)C3)cc21,train,7,0,1,228627 +neg,NEG-C014267,Cn1c(=O)[nH]c2ccc(C(=O)NC3CCN(C(=O)C4CCCCC4)C3)cc21,train,6,0,1,296885 +neg,NEG-C014268,Cn1c(=O)[nH]c2ccc(C(=O)NCC3(c4ccccc4Cl)CCOCC3)cc21,train,8,0,1,486980 +neg,NEG-C014269,Cn1c(=O)[nH]c2ccc(C(=O)NCCC3CN(c4ncnc5[nH]ncc45)c4ccccc43)cc21,train,8,0,1,364154 +neg,NEG-C014271,Cn1c(=O)[nH]c2nc[nH]c2c1=O,train,8,0,1,429930 +neg,NEG-C014272,Cn1c(=O)[nH]c2ncc(-c3cccc(C(=O)NC4(C(F)F)CC4)c3)cc21,train,7,0,1,203507 +neg,NEG-C014273,Cn1c(=O)[nH]cc(C(=O)N2CCCC2C(=O)O)c1=O,train,8,0,1,504459 +neg,NEG-C014274,Cn1c(=O)[nH]cc(C(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)c1=O,train,5,0,1,135679 +neg,NEG-C014275,Cn1c(=O)c(-c2nc3ccc(N4CCOCC4)cc3[nH]2)c(Cl)c2cc(Cl)ccc21,train,1,0,1,304739 +neg,NEG-C014277,Cn1c(=O)c(C(=O)c2ccc(S(C)(=O)=O)c(Cl)c2Cl)c(O)c2ccccc21,train,2,0,1,198678 +neg,NEG-C014278,Cn1c(=O)c(F)c(Nc2ccc(I)cc2F)c2c(=O)n(C[C@@H](O)CO)cnc21,train,5,0,1,161554 +neg,NEG-C014279,Cn1c(=O)c(Oc2ccc(F)cc2F)cc2cnc(NC(CCO)CCO)nc21,train,16,0,1,251637 +neg,NEG-C014280,Cn1c(=O)c(Sc2ccc(Cl)cc2)c(O)c2ccccc21,train,7,0,1,515527 +neg,NEG-C014281,Cn1c(=O)c(Sc2ccccc2C(=O)O)c(O)c2ccccc21,train,8,0,1,158316 +neg,NEG-C014282,Cn1c(=O)c([S+]([O-])C2CCCCC2)c(O)c2ccccc21,train,9,0,1,140698 +neg,NEG-C014283,Cn1c(=O)c2[nH]c(=O)[nH]c2n(C)c1=O,train,5,0,1,433975 +neg,NEG-C014284,Cn1c(=O)c2[nH]c(Br)nc2n(C)c1=O,train,13,0,1,433104 +neg,NEG-C014285,Cn1c(=O)c2[nH]c(CN3CCC(O)(C(F)(F)F)C3)nc2n(C)c1=O,train,6,0,1,507760 +neg,NEG-C014286,Cn1c(=O)c2[nH]c(CN3CCN(C(c4ccccc4)c4ccccc4)CC3)nc2n(C)c1=O,train,4,0,1,379159 +neg,NEG-C014287,Cn1c(=O)c2[nH]c(CN3CCc4ccccc4C3)nc2n(C)c1=O,train,4,0,1,177335 +neg,NEG-C014289,Cn1c(=O)c2c(=O)c(Cc3ccccc3)c(O)[nH]c2n(C)c1=O,train,6,0,1,124383 +neg,NEG-C014290,Cn1c(=O)c2c(SCC(=O)NCc3ccco3)nc(CC(C)(C)C)nc2n(C)c1=O,train,5,0,1,295681 +neg,NEG-C014293,Cn1c(=O)c2c(nc(NCc3ccco3)n2Cc2ccc(Cl)cc2Cl)n(C)c1=O,train,3,0,1,242600 +neg,NEG-C014294,Cn1c(=O)c2c(nc(Nc3cccc(Cl)c3)n2C)n(C)c1=O,train,8,0,1,60524 +neg,NEG-C014295,Cn1c(=O)c2c(nc(S(C)(=O)=O)n2C)n(CC#Cc2cccc(O)c2)c1=O,train,5,0,1,165384 +neg,NEG-C014296,Cn1c(=O)c2c(ncn2CC(=O)NCc2ccsc2)n(C)c1=O,train,5,0,1,64555 +neg,NEG-C014298,Cn1c(=O)c2c(ncn2CC(=O)Nc2ccncc2)n(C)c1=O,train,9,0,1,62139 +neg,NEG-C014299,Cn1c(=O)c2c(ncn2CC(=O)Nc2nnc(CC(C)(C)C)s2)n(C)c1=O,train,8,0,1,147016 +neg,NEG-C014300,Cn1c(=O)c2c(ncn2CC(=O)O)n(C)c1=O,train,10,0,1,439692 +neg,NEG-C014302,Cn1c(=O)c2cc(C(=O)NC3CCCCCC3)sc2n(C)c1=O,train,5,0,1,145827 +neg,NEG-C014303,Cn1c(=O)c2cc(C(=O)NC3CCN(c4ccc(F)cc4F)C3)cnc2n(C)c1=O,train,8,0,1,279517 +neg,NEG-C014304,Cn1c(=O)c2cc(C(=O)NCc3ccccc3)n(CC3CCCO3)c2n(C)c1=O,train,4,0,1,318612 +neg,NEG-C014305,Cn1c(=O)c2cc(C(=O)NCc3cccnc3)sc2n(C)c1=O,train,8,0,1,88483 +neg,NEG-C014307,Cn1c(=O)c2cc(C(=O)Nc3ccc4c(c3)OCCO4)n(Cc3ccccc3)c2n(C)c1=O,train,5,0,1,364063 +neg,NEG-C014308,Cn1c(=O)c2cc(NC(=O)CCC3CCNC3)cnc2n(C)c1=O,train,8,0,1,146710 +neg,NEG-C014309,Cn1c(=O)c2nc(CCC(=O)NC3CCCCC3)c(=O)[nH]c2n(C)c1=O,train,6,0,1,191562 +neg,NEG-C014310,Cn1c(=O)c2nc(Sc3ccccc3C(=O)O)n(C)c2n(C)c1=O,train,4,0,1,88572 +neg,NEG-C014311,Cn1c(=O)cc(C(=O)Nc2ccc(C(N)=O)cc2)c2ccccc21,train,8,0,1,202085 +neg,NEG-C014312,Cn1c(=O)cc(C(=O)Nc2ccc3c(c2)OCCO3)c2ccccc21,train,4,0,1,478008 +neg,NEG-C014313,Cn1c(=O)cc(N2CC3CN(c4ccncn4)CC3C2)[nH]c1=O,train,4,0,1,513984 +neg,NEG-C014314,Cn1c(=O)cc(N2CC[C@H](NC(=O)OCC(F)(F)F)C2)[nH]c1=O,train,5,0,1,450165 +neg,NEG-C014315,Cn1c(=O)ccc2ccc(NC(=O)NC3(C)CCCc4ccccc43)cc21,train,8,0,1,335888 +neg,NEG-C014316,Cn1c(=O)ccc2ccc(NC(=O)NC3CC3)cc21,train,8,0,1,63919 +neg,NEG-C014317,Cn1c(=O)ccc2ccc(NC(=O)NCCN3CCc4ccccc43)cc21,train,5,0,1,313615 +neg,NEG-C014318,Cn1c(=O)n(C)c2cc(CNc3ccc(Cl)c(C(=O)O)c3)ccc21,train,3,0,1,163434 +neg,NEG-C014319,Cn1c(=O)n(C)c2cc(S(=O)(=O)N3CCCC3C(=O)O)ccc21,train,5,0,1,69474 +neg,NEG-C014323,Cn1c(=O)n(CCC(C)(C)O)c2cc(Nc3nc(Cl)ncc3Cl)ccc21,train,8,0,1,468348 +neg,NEG-C014324,Cn1c(=O)oc2cc(-n3cc(C(=O)O)c(=O)n([C@@H]4CCc5c4cccc5C(F)(F)F)c3=O)ccc21,train,8,0,1,347623 +neg,NEG-C014326,Cn1c(=O)oc2cc(S(=O)(=O)Nc3ccccc3C(=O)O)ccc21,train,5,0,1,84220 +neg,NEG-C014327,Cn1c(=O)oc2ccc(-c3ccc(C[C@@H](C#N)NC(=O)[C@@H]4CNCCCO4)cc3)cc21,train,8,0,1,353817 +neg,NEG-C014328,Cn1c(=O)sc2cc(S(=O)(=O)NC3CCCC3)ccc21,train,5,0,1,45550 +neg,NEG-C014330,Cn1c(C(=O)N2CCC(C(=O)O)C2)cc2cc(C(F)(F)F)ccc21,train,8,0,1,123114 +neg,NEG-C014331,Cn1c(C(=O)N2CCCC(C(=O)O)C2)cc(=O)c2ccccc21,train,5,0,1,171575 +neg,NEG-C014332,Cn1c(C(=O)N2CCN(c3ccncc3)CC2)c[nH]c1=O,train,8,0,1,69676 +neg,NEG-C014334,Cn1c(C(=O)NCCNC(=O)c2c(-n3cnnn3)sc3c2CCC3)cc2ccccc21,train,4,0,1,311821 +neg,NEG-C014335,Cn1c(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc2ccccc21,train,5,0,1,246253 +neg,NEG-C014336,Cn1c(C(=O)Nc2ccc(C(=O)NC3CC3)cc2)cccc1=O,train,8,0,1,167582 +neg,NEG-C014337,Cn1c(C(=O)Nc2ccccc2F)cc2c(=O)oc3ccccc3c21,train,5,0,1,238931 +neg,NEG-C014338,Cn1c(C(=O)O)c(Cl)c2ccccc21,train,4,0,1,7696 +neg,NEG-C014339,Cn1c(C(=O)O)c[nH]c1=O,train,8,0,1,427607 +neg,NEG-C014340,Cn1c(C(=O)O)cc(=O)c2ccccc21,train,5,0,1,21035 +neg,NEG-C014343,Cn1c(C(=O)O)cc2ccccc21,train,2,0,1,9638 +neg,NEG-C014344,Cn1c(C(=O)O)cc2ccccc2c1=O,train,8,0,1,21088 +neg,NEG-C014345,Cn1c(C(=O)O)cccc1=O,train,5,0,1,433379 +neg,NEG-C014347,Cn1c(C(F)(F)F)nc2cncc(C(=O)O)c21,train,8,0,1,444059 +neg,NEG-C014348,Cn1c(C(F)(F)F)nn(CC(=O)NCc2ccc(F)cc2)c1=O,train,5,0,1,38240 +neg,NEG-C014349,Cn1c(C(F)(F)F)nn(CC(=O)Nc2cc(F)ccc2F)c1=O,train,5,0,1,35207 +neg,NEG-C014351,Cn1c(CCC(=O)O)nc(=O)c2ccccc21,train,8,0,1,24284 +neg,NEG-C014353,Cn1c(CCCC(=O)O)nc2cc(N(CCCl)CCCl)ccc21,train,11,0,1,144710 +neg,NEG-C014357,Cn1c(CN2CCC(C3(C)NC(=O)NC3=O)CC2)nnc1-c1ccc(Cl)cc1,train,8,0,1,261399 +neg,NEG-C014358,Cn1c(CN2CCN(CC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)nc2ccccc21,train,8,0,1,337214 +neg,NEG-C014359,Cn1c(CNC(=O)C2(c3ccccc3)CCOCC2)nc2cc(F)ccc21,train,8,0,1,487019 +neg,NEG-C014360,Cn1c(CNC(=O)C2CCC2)nc2c1CN(C(=O)Nc1ccc(C(F)(F)F)cc1)CC2,train,6,0,1,317075 +neg,NEG-C014361,Cn1c(CNC(=O)C2CCc3sc(C(=O)N4CCCC4)cc3C2)nc2ccccc21,train,5,0,1,356053 +neg,NEG-C014362,Cn1c(CNC(=O)Cc2noc3ccccc23)nc2ccccc21,train,5,0,1,204567 +neg,NEG-C014363,Cn1c(CNC(=O)N2CCC(F)(F)C(CO)C2)nc2cccc(Cl)c21,train,8,0,1,136616 +neg,NEG-C014365,Cn1c(CNC(=O)c2ccco2)nnc1SCC(=O)Nc1c(F)cc(F)cc1Br,train,13,0,1,158378 +neg,NEG-C014366,Cn1c(COc2ccc(CC3SC(=O)NC3=O)cc2)nc2ccccc2c1=O,train,8,0,1,276781 +neg,NEG-C014369,Cn1c(Cc2ccccc2)nnc1SCC(=O)Nc1nncs1,train,5,0,1,62252 +neg,NEG-C014370,Cn1c(Cn2ccc(C(F)(F)F)c(Oc3cc(Cl)cc(C#N)c3)c2=O)n[nH]c1=O,train,5,0,1,155964 +neg,NEG-C014371,Cn1c(N)nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1=O,train,3,0,1,16715 +neg,NEG-C014372,Cn1c(N)nc2ncc(-c3ccccc3)cc21,train,5,0,1,38783 +neg,NEG-C014373,Cn1c(N2CCCC(NS(=O)(=O)C3CC3)C2)nc2cccnc21,train,2,0,1,460073 +neg,NEG-C014374,Cn1c(N2CCCCS2(=O)=O)nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O,train,5,0,1,175078 +neg,NEG-C014376,Cn1c(N2CC[C@@H](NS(=O)(=O)N3CCCC3)C2)cc(=O)n(C)c1=O,train,8,0,1,511581 +neg,NEG-C014379,Cn1c(NC(=O)Nc2cccc(Cl)c2)cc(=O)n(C)c1=O,train,8,0,1,39641 +neg,NEG-C014382,Cn1c(NCC(C)(F)F)c(C#N)c(=O)n(C)c1=O,train,8,0,1,2465 +neg,NEG-C014383,Cn1c(NCCN(CCO)CCCc2ccc([N+](=O)[O-])cc2)cc(=O)n(C)c1=O,train,8,0,1,536548 +neg,NEG-C014384,Cn1c(NCc2cccc(C(F)(F)F)c2)cc(=O)n(C)c1=O,train,8,0,1,60892 +neg,NEG-C014385,Cn1c(NCc2ccccc2)nc2sc3c(c2c1=O)CCCC3,train,6,0,1,214122 +neg,NEG-C014387,Cn1c(Nc2ccc(Cl)c(C(F)(F)F)c2)cc(=O)n(C)c1=O,train,7,0,1,506714 +neg,NEG-C014391,Cn1c(SCC(=O)O)nnc1-c1ccc(NC(=O)c2ccc(Cl)c(Cl)c2)cc1,train,8,0,1,527248 +neg,NEG-C014392,Cn1c(SCC(=O)c2ccc(Cl)cc2)nnc1-c1cccnc1,train,4,0,1,118845 +neg,NEG-C014393,Cn1c(SCc2ccc(F)cc2)nnc1-c1c[nH]c2ccccc12,train,8,0,1,201932 +neg,NEG-C014394,Cn1c(SCc2n[nH]c(=S)o2)nnc1-c1ccccc1,train,13,0,1,22870 +neg,NEG-C014395,Cn1c(SCc2nnnn2-c2ccc(C(F)(F)F)cc2)nnc1-c1ccccc1Cl,train,5,0,1,198704 +neg,NEG-C014396,Cn1c(Sc2ncc(C#N)c(N)n2)nnc1-c1ccncc1,train,8,0,1,36276 +neg,NEG-C014397,Cn1c2c(c(=O)n(C)c1=O)C(C(F)(F)F)(C(F)(F)F)N=C(c1ccc(Cl)cc1)N2,train,8,0,1,460669 +neg,NEG-C014399,Cn1c2c(c3cc(O)ccc31)C(=O)C(Nc1ccc(Cl)cc1)=CC2=O,train,5,0,1,238876 +neg,NEG-C014400,Cn1cc(-c2c[nH]c3ncnc(N4CCOCC4)c23)cc1C#N,train,5,0,1,128864 +neg,NEG-C014401,Cn1cc(-c2cc(CNC(=O)Cc3ccc(F)cc3F)ccn2)cn1,train,4,0,1,203458 +neg,NEG-C014403,Cn1cc(-c2cc(CNC(=O)Cn3ncccc3=O)ccn2)cn1,train,2,0,1,516902 +neg,NEG-C014404,Cn1cc(-c2cc(Oc3cc(F)c(NC(=O)C4(C(=O)Nc5ccccc5)CC4)cc3F)ccn2)cn1,train,8,0,1,383385 +neg,NEG-C014405,Cn1cc(-c2ccc(C(=O)O)o2)cn1,train,5,0,1,445691 +neg,NEG-C014406,Cn1cc(-c2ccc(CNC(=O)Cn3cnc4ccccc43)cn2)cn1,train,9,0,2,247469 +neg,NEG-C014408,Cn1cc(-c2ccc(F)c(C(=O)NCC3(C)CCCCC3O)c2)cn1,train,5,0,1,263768 +neg,NEG-C014409,Cn1cc(-c2ccc(F)c(C(=O)O)c2)cn1,train,5,0,1,504969 +neg,NEG-C014410,Cn1cc(-c2ccc(S(=O)(=O)[C@@H]3C[C@@H](C(=O)NC4(C#N)CC4)N(C(=O)C4(C(F)(F)F)CC4)C3)c(C(F)(F)F)c2)cn1,train,8,0,1,374923 +neg,NEG-C014411,Cn1cc(-c2ccc(S(=O)(=O)n3ccc(/C=C/C(=O)Nc4ccccc4N)c3)cc2)cn1,train,5,0,1,350190 +neg,NEG-C014412,Cn1cc(-c2ccc3c(Nc4cccc(NC(=O)Nc5cccc(F)c5)c4)ncnc3c2)cn1,train,8,0,1,373592 +neg,NEG-C014413,Cn1cc(-c2ccc3c(c2)ncn3-c2cc(NS(=O)(=O)C3CC3)cc(-c3ccc(F)cc3F)c2)cn1,train,6,0,1,383371 +neg,NEG-C014415,Cn1cc(-c2ccn(CC(=O)O)n2)cn1,train,5,0,1,439604 +neg,NEG-C014417,Cn1cc(-c2cn(C(C(=O)NC3CC3)c3ccc(F)cc3)nn2)cn1,train,8,0,1,167027 +neg,NEG-C014418,Cn1cc(-c2cn3ccc(C(=O)O)cc3n2)cn1,train,8,0,1,22010 +neg,NEG-C014420,Cn1cc(-c2cncc(C(=O)NC3CCC(O)CC3)c2)cn1,train,8,0,1,519144 +neg,NEG-C014422,Cn1cc(-c2cncc(CNC(=O)Cc3ccsc3)c2)cn1,train,3,0,1,128619 +neg,NEG-C014423,Cn1cc(-c2csc(NC(=O)C3CCOCC3)n2)cn1,train,8,0,1,45963 +neg,NEG-C014424,Cn1cc(-c2ncc(C(=O)O)s2)cn1,train,4,0,1,438173 +neg,NEG-C014425,Cn1cc(-c2ncccc2C(=O)O)cn1,train,5,0,1,9271 +neg,NEG-C014426,Cn1cc(-c2ncccc2CNC(=O)CCC(=O)c2ccccc2)cn1,train,8,0,1,283094 +neg,NEG-C014428,Cn1cc(-c2nn(C)cc2C(=O)Nc2ccc(F)c(C3CC3)c2)cn1,train,8,0,1,209700 +neg,NEG-C014429,Cn1cc(-c2noc(-c3cc(Br)cc4[nH]c(=O)[nH]c34)n2)cn1,train,8,0,1,54532 +neg,NEG-C014431,Cn1cc(-n2cc(C(=O)O)ccc2=O)cn1,train,8,0,1,9540 +neg,NEG-C014433,Cn1cc(/C=N/NC(=O)C(O)c2ccccc2)c2ccccc21,train,12,0,1,206830 +neg,NEG-C014434,Cn1cc(/C=N/NC(=O)COc2ccccc2C#N)c2ccccc21,train,5,0,1,242017 +neg,NEG-C014435,Cn1cc(/C=N/NC(=O)c2cccc3cc[nH]c23)c2ccccc21,train,5,0,1,241942 +neg,NEG-C014436,Cn1cc(Br)c(C(=O)Nc2sc(Cc3ccccc3)cc2C(N)=O)n1,train,5,0,1,466030 +neg,NEG-C014438,Cn1cc(C#N)c(NC(=O)C2CCc3ccccc3C2)n1,train,3,0,1,127829 +neg,NEG-C014439,Cn1cc(C(=O)N2CCCC2c2nc3ccccc3[nH]2)c2ccccc21,train,8,0,1,308912 +neg,NEG-C014440,Cn1cc(C(=O)NC2(C(=O)O)CC2)c2ccccc21,train,5,0,1,61577 +neg,NEG-C014441,Cn1cc(C(=O)NC2CCC(C(=O)O)CC2)c(-c2ccco2)n1,train,8,0,1,139050 +neg,NEG-C014442,Cn1cc(C(=O)NC2CCCC2)c2[nH]c(=O)n(-c3ccc(Cl)cc3)c(=O)c21,train,6,0,1,478710 +neg,NEG-C014443,Cn1cc(C(=O)NC2CCN(CC(F)(F)F)CC2)ccc1=O,train,5,0,1,71054 +neg,NEG-C014445,Cn1cc(C(=O)NCC2(C(O)c3ccccc3)CC2)c(-c2cccnc2)n1,train,5,0,1,313578 +neg,NEG-C014446,Cn1cc(C(=O)NCCC2C(=O)Nc3ccccc32)c(C2CCCCC2)n1,train,8,0,1,543196 +neg,NEG-C014447,Cn1cc(C(=O)NCCc2nc(-c3ccc(Cl)cc3)no2)c(C(F)F)n1,train,5,0,1,461415 +neg,NEG-C014448,Cn1cc(C(=O)NCCn2cc(-c3ccc(C(=O)O)cn3)nn2)cn1,train,8,0,1,91428 +neg,NEG-C014449,Cn1cc(C(=O)NS(=O)(=O)CC2CCCCO2)ccc1=O,train,8,0,1,49076 +neg,NEG-C014451,Cn1cc(C(=O)N[C@H](CC(N)=O)c2ccccc2)c2cc(F)ccc21,train,5,0,1,245604 +neg,NEG-C014452,Cn1cc(C(=O)Nc2ccc3c(c2)OCCO3)c2ccccc2c1=O,train,8,0,1,477993 +neg,NEG-C014454,Cn1cc(C(=O)Nc2ccncc2)c(-c2ccccc2Cl)n1,train,5,0,1,118721 +neg,NEG-C014456,Cn1cc(C(=O)Nc2cnn(CCN3CCOCC3)c2)c(C(C)(C)C)n1,train,5,0,1,237118 +neg,NEG-C014457,Cn1cc(C(=O)Nc2cnn(Cc3ccccc3)c2)c(C2CCCCC2)n1,train,8,0,1,320414 +neg,NEG-C014458,Cn1cc(C(=O)O)[nH]c1=O,train,4,0,1,427603 +neg,NEG-C014459,Cn1cc(C(=O)O)c(-c2coc3ccccc23)n1,train,5,0,1,451016 +neg,NEG-C014460,Cn1cc(C(=O)O)c(C(F)(F)F)n1,train,5,0,1,429590 +neg,NEG-C014462,Cn1cc(C(=O)O)c(C2CCCN(S(=O)(=O)c3ccoc3)C2)n1,train,8,0,1,69466 +neg,NEG-C014463,Cn1cc(C(=O)O)c2c(c1=O)CCCC2,train,8,0,1,14865 +neg,NEG-C014464,Cn1cc(C(=O)O)c2ccccc2c1=O,train,5,0,1,21067 +neg,NEG-C014465,Cn1cc(C(=O)O)ccc1=O,train,10,0,1,433394 +neg,NEG-C014466,Cn1cc(C(=O)[C@@H]2CCc3nc[nH]c3C2)c2ccccc21,train,6,0,1,167106 +neg,NEG-C014467,Cn1cc(C(CO)Nc2nc(-c3cnccn3)nc3sc4c(c23)CCCC4)cn1,train,5,0,1,285580 +neg,NEG-C014469,Cn1cc(C(F)F)c(CNS(=O)(=O)CCc2ccc(F)cc2)n1,train,5,0,1,65777 +neg,NEG-C014470,Cn1cc(C(N)=O)cc1C(=O)NC[C@@H]1C[C@H]1c1ccccc1,train,5,0,1,175285 +neg,NEG-C014471,Cn1cc(C(O)C(=O)O)cn1,train,8,0,1,430722 +neg,NEG-C014472,Cn1cc(C(O)CNC(=O)c2cccc(Cl)c2)c2ccccc21,train,5,0,1,528443 +neg,NEG-C014475,Cn1cc(C2CC(C(=O)O)CN(C(=O)c3ccncc3)C2)cn1,train,5,0,1,135674 +neg,NEG-C014476,Cn1cc(CC(=O)N2CCCC(CCC(=O)O)C2)c(C(F)(F)F)n1,train,7,0,1,514308 +neg,NEG-C014477,Cn1cc(CC(=O)NC2(C(N)=O)CCCCC2)cn1,train,5,0,1,51356 +neg,NEG-C014479,Cn1cc(CC(O)C(=O)O)cn1,train,5,0,1,557998 +neg,NEG-C014480,Cn1cc(CC2CCN(C(=O)c3cc(=O)[nH]c(C4CC4)n3)C2)cn1,train,5,0,1,184546 +neg,NEG-C014481,Cn1cc(CCC(=O)O)nn1,train,2,0,1,430967 +neg,NEG-C014483,Cn1cc(CCNC(=O)CCc2c(-c3ccccc3)[nH]c3ccc(F)cc23)cn1,train,8,0,1,352123 +neg,NEG-C014484,Cn1cc(CCNC(=O)c2cc(=O)[nH]c3ccccc23)c2ccccc21,train,8,0,1,307017 +neg,NEG-C014485,Cn1cc(CCNC(=O)c2cc(Br)cnc2C2CC2)cn1,train,1,0,1,458097 +neg,NEG-C014487,Cn1cc(CN2Cc3ccccc3CC2C(=O)O)nn1,train,5,0,1,510068 +neg,NEG-C014488,Cn1cc(CNC(=O)Nc2cnc(C(C)(C)C)nc2)cn1,train,6,0,1,76054 +neg,NEG-C014490,Cn1cc(Cl)c(C(=O)NNC(=S)Nc2cccc(Cl)c2)n1,train,8,0,1,22197 +neg,NEG-C014492,Cn1cc(Cl)cc1C(=O)NC1(C(=O)O)CCSC1,train,8,0,1,14064 +neg,NEG-C014494,Cn1cc(N2CC(C(=O)O)CC2=O)cn1,train,8,0,1,440165 +neg,NEG-C014495,Cn1cc(N2CC(C(=O)O)CCC2=O)cn1,train,8,0,1,3273 +neg,NEG-C014497,Cn1cc(NC(=O)C2(c3ccc(F)cc3F)CCOCC2)cn1,train,5,0,1,130028 +neg,NEG-C014498,Cn1cc(NC(=O)CCCc2nc(=O)c3ccccc3[nH]2)cn1,train,8,0,1,131801 +neg,NEG-C014499,Cn1cc(NC(=O)N2CCCC(CS(C)(=O)=O)C2)c(C2CCCCC2)n1,train,5,0,1,237856 +neg,NEG-C014501,Cn1cc(NC(=O)Nc2ccc(F)c(F)c2)c2ccccc21,train,5,0,1,461253 +neg,NEG-C014502,Cn1cc(NC(=O)c2ccc3nncn3c2)c(C(F)(F)F)n1,train,8,0,1,35149 +neg,NEG-C014503,Cn1cc(NC(=O)c2cccc(C3CCOC3)c2)cn1,train,5,0,1,96061 +neg,NEG-C014504,Cn1cc(OC2(C(=O)O)CC2)cn1,train,5,0,1,501501 +neg,NEG-C014505,Cn1cc(OCc2ccc(F)cc2)c(=O)cc1C(=O)NCc1ccco1,train,8,0,1,243497 +neg,NEG-C014506,Cn1cc(OCc2ccc(F)cc2)c(=O)cc1C(=O)Nc1nc2ccccc2s1,train,5,0,1,303559 +neg,NEG-C014507,Cn1cc(Oc2ccccc2C(=O)Nc2ccc3c(c2)CC(=O)N3)cn1,train,5,0,1,242098 +neg,NEG-C014508,Cn1cc(S(=O)(=O)N(CC(=O)O)CC2CC2)cn1,train,8,0,1,503106 +neg,NEG-C014509,Cn1cc(S(=O)(=O)N2CCCC2)cc1C(=O)O,train,8,0,1,4497 +neg,NEG-C014510,Cn1cc(S(=O)(=O)N2CCCCC2)cc1C(=O)NC1CCCCC1,train,5,0,1,196558 +neg,NEG-C014511,Cn1cc(S(=O)(=O)N2CCCCC2)cc1C(=O)Nc1ccc2c(c1)OCO2,train,8,0,1,221727 +neg,NEG-C014512,Cn1cc(S(=O)(=O)N2CCCCC2)cc1C(=O)Nc1ccccc1,train,8,0,1,183749 +neg,NEG-C014514,Cn1cc(S(=O)(=O)N2CCCCC2C(=O)O)c(C2CCCC2)n1,train,7,0,1,112594 +neg,NEG-C014515,Cn1cc(S(=O)(=O)N2CCCc3ccccc32)cc1C(=O)O,train,8,0,1,93696 +neg,NEG-C014516,Cn1cc(S(=O)(=O)N2CCOCC2)cc1C(=O)NS(=O)(=O)N1CCc2ccccc21,train,4,0,1,226088 +neg,NEG-C014517,Cn1cc(S(=O)(=O)NC(=O)CCCC2CCCC2)c2ccccc21,train,8,0,1,230883 +neg,NEG-C014519,Cn1cc(S(=O)(=O)NCC(Cc2cccc(Cl)c2)C(=O)O)cn1,train,8,0,1,65313 +neg,NEG-C014520,Cn1cc(S(=O)(=O)NCC2(C(=O)O)CCCC2)cn1,train,5,0,1,17989 +neg,NEG-C014521,Cn1cc(S(=O)(=O)NCC2(N3CCOCC3)CCC2)cn1,train,16,0,1,53113 +neg,NEG-C014522,Cn1cc(S(=O)(=O)NCC2(c3cccs3)CCOCC2)cn1,train,5,0,1,73779 +neg,NEG-C014524,Cn1cc(S(=O)(=O)Nc2ccc(C(=O)O)cc2F)cn1,train,5,0,1,10467 +neg,NEG-C014525,Cn1cc(S(=O)(=O)Nc2ccc(N3CCCCC3=O)cc2)cn1,train,5,0,1,100918 +neg,NEG-C014527,Cn1cc(S(=O)(=O)Nc2ccccc2)cc1C(=O)O,train,5,0,1,24542 +neg,NEG-C014530,Cn1cc(S(=O)(=O)[C@@](C)(F)C2CCN(C(=O)Nc3ccon3)CC2)c(C(F)F)n1,train,8,0,1,141808 +neg,NEG-C014531,Cn1cc([C@@H]2OCCC[C@H]2C(=O)O)nn1,train,8,0,1,441755 +neg,NEG-C014534,Cn1ccc(-c2[nH]ncc2C(=O)NC2CC23CCCCC3)n1,train,5,0,1,146234 +neg,NEG-C014535,Cn1ccc(-c2cc(C(=O)NC3CCCN(c4cccc(F)c4)C3)[nH]n2)c1,train,5,0,1,286548 +neg,NEG-C014537,Cn1ccc(-c2cncc(CNc3cc(C(=O)Nc4cccc(OC(F)(F)F)c4)ccc3F)c2)n1,train,6,0,1,548493 +neg,NEG-C014538,Cn1ccc(-c2nc(CN3CCC(c4ncn[nH]4)CC3)cs2)n1,train,1,0,1,459374 +neg,NEG-C014539,Cn1ccc(-c2nc3ccccc3n2CC(=O)O)n1,train,8,0,1,38825 +neg,NEG-C014541,Cn1ccc(C(=O)N2CCCC(C(=O)O)C2)cc1=O,train,8,0,1,45641 +neg,NEG-C014542,Cn1ccc(C(=O)N2CCCCC2C(=O)Nc2nc3cc4c(cc3s2)OCCO4)cc1=O,train,8,0,1,334703 +neg,NEG-C014545,Cn1ccc(CNS(=O)(=O)c2ccc3c(c2)C(C)(C)CC(=O)N3)n1,train,8,0,1,143821 +neg,NEG-C014546,Cn1ccc(N2CC(C(=O)O)CC2=O)n1,train,5,0,1,440181 +neg,NEG-C014547,Cn1ccc(N2CCCC(NC(=O)NC(CO)Cc3ccc(F)cc3)C2=O)n1,train,4,0,1,263853 +neg,NEG-C014548,Cn1ccc(NC(=O)c2ccc(C(F)(F)F)cc2[N+](=O)[O-])n1,train,4,0,1,35120 +neg,NEG-C014549,Cn1ccc(NS(=O)(=O)c2ccc(OCC(=O)O)c(F)c2)n1,train,5,0,1,23725 +neg,NEG-C014550,Cn1ccc(NS(=O)(=O)c2cccc(Cl)c2F)n1,train,4,0,1,8794 +neg,NEG-C014551,Cn1ccc(Nc2ccc(C(=O)N3CCC(c4ncc[nH]4)CC3)cc2)n1,train,5,0,1,260623 +neg,NEG-C014552,Cn1ccc(S(=O)(=O)N2CCC(C(=O)O)CC2)c1,train,8,0,1,17472 +neg,NEG-C014553,Cn1ccc(S(=O)(=O)Nc2cccc(C(=O)O)c2)n1,train,8,0,1,11830 +neg,NEG-C014554,Cn1ccc2c(OCC(=O)Nc3ccc(C(F)(F)F)nc3)cccc21,train,8,0,1,159212 +neg,NEG-C014555,Cn1ccc2cc(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)ccc21,train,4,0,1,246258 +neg,NEG-C014556,Cn1ccc2cc(NC(=O)CC(c3ccsc3)n3cccc3)ccc21,train,5,0,1,280473 +neg,NEG-C014559,Cn1cccc1-c1cc(C(=O)O)[nH]n1,train,4,0,1,446228 +neg,NEG-C014562,Cn1cccc1-c1noc(CNC(=O)c2cnn(-c3ccccc3)n2)n1,train,1,0,1,162931 +neg,NEG-C014563,Cn1cccc1C(=O)N1CCC(n2c(=O)[nH]c3ccc(F)cc3c2=O)CC1,train,8,0,1,248903 +neg,NEG-C014565,Cn1cccc1C(O)CCNC(=O)c1cc(-c2ccccc2)on1,train,3,0,1,213682 +neg,NEG-C014567,Cn1cccc1C(O)CNC(=O)C1(c2ccc(Cl)cc2)CCCC1,train,5,0,1,261248 +neg,NEG-C014568,Cn1cccc1C(O)CNC(=O)Nc1ccc(Cl)c(Cl)c1,train,8,0,1,62789 +neg,NEG-C014569,Cn1cccc1C(O)CNC(=O)c1ccccc1Br,train,8,0,1,62593 +neg,NEG-C014570,Cn1cccc1C(O)CNS(=O)(=O)c1ccc(OC(F)(F)F)cc1,train,5,0,1,454067 +neg,NEG-C014571,Cn1cccc1CNC(=O)CCc1nc(=O)c2ccccc2[nH]1,train,8,0,1,172103 +neg,NEG-C014573,Cn1ccnc1-c1cccc(NC(=O)c2ccc(S(C)(=O)=O)cc2)c1,train,8,0,1,207500 +neg,NEG-C014574,Cn1ccnc1-c1cccc(NC(=O)c2cccc3c2OCO3)c1,train,5,0,1,202045 +neg,NEG-C014575,Cn1ccnc1C(=O)c1ccc(NC(=O)CCn2cnnn2)cc1,train,15,0,1,91386 +neg,NEG-C014578,Cn1ccnc1C1(CNC(=O)[C@@H]2C[C@H]2c2ccc(Cl)cc2)NC(=O)NC1=O,train,5,0,1,208983 +neg,NEG-C014579,Cn1ccnc1C1(CNC(=O)c2cc3cc[nH]c(=O)c3s2)NC(=O)NC1=O,train,8,0,1,121764 +neg,NEG-C014580,Cn1ccnc1C1(CNC(=O)c2ccc(-c3nn[nH]n3)cn2)NC(=O)NC1=O,train,8,0,1,87854 +neg,NEG-C014582,Cn1ccnc1C1(CNC(=O)c2ccc(OC3CC3(F)F)cc2)NC(=O)NC1=O,train,8,0,1,206035 +neg,NEG-C014584,Cn1cnc(-c2cc3nccc(Oc4ccc(NC(=S)NC(=O)Cc5ccccc5)cc4F)c3s2)c1,train,8,0,1,550847 +neg,NEG-C014586,Cn1cnc(C(=O)N2CCCC(C)(C(=O)O)C2)c1,train,5,0,1,30277 +neg,NEG-C014587,Cn1cnc(C[C@H](N)C(=O)O)c1,train,8,0,1,431337 +neg,NEG-C014588,Cn1cnc(Cn2ccc3ccc(CNCc4[nH]c5ccccc5c4[C@H]4NC(=O)c5ccc(O)cc54)cc32)c1,train,5,0,1,408417 +neg,NEG-C014589,Cn1cnc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(C#N)c3)CC2)c1,train,8,0,1,468765 +neg,NEG-C014590,Cn1cnc(S(=O)(=O)NC2CCN(c3cccc(OC(F)(F)F)c3)C2=O)c1,train,8,0,1,90002 +neg,NEG-C014591,Cn1cnc(S(=O)(=O)NCC(Cc2ccccc2Cl)C(=O)O)c1,train,5,0,1,65321 +neg,NEG-C014592,Cn1cnc(S(=O)(=O)N[C@@H]2Cc3ccccc3[C@H]2N)c1,train,5,0,1,45937 +neg,NEG-C014595,Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)NOCCO)cc21,train,19,0,1,160813 +neg,NEG-C014597,Cn1cnc2c(F)c(Nc3ccc(Br)cc3F)c(C(=O)NOCCO)cc21,train,10,0,1,160868 +neg,NEG-C014599,Cn1cnc2c(N3CCN(c4ncnc5cc[nH]c45)CC3)ncnc21,train,8,0,1,132413 +neg,NEG-C014600,Cn1cnc2cc(C(=O)NS(=O)(=O)CC3CCCCC3)ccc21,train,8,0,1,145666 +neg,NEG-C014601,Cn1cnc2cc(CCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)ccc21,train,5,0,1,482774 +neg,NEG-C014603,Cn1cnc2cccc(C(=O)O)c21,train,5,0,1,445194 +neg,NEG-C014604,Cn1cnc2cncc(C(=O)O)c21,train,5,0,1,437965 +neg,NEG-C014605,Cn1cncc1-c1cc(F)ccc1C(=O)O,train,5,0,1,504964 +neg,NEG-C014608,Cn1cncc1C[C@H](N)C(=O)O,train,8,0,1,431333 +neg,NEG-C014609,Cn1cncc1C[C@H](NC(=O)CCN)C(=O)O,train,5,0,1,5380 +neg,NEG-C014610,Cn1cncc1C[C@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(N)=O,train,5,0,1,193672 +neg,NEG-C014611,Cn1cncc1[C@@H]1CN(C(=O)[C@H]2C[C@H]3C=C[C@@H]2CC3)C[C@H]1C(=O)O,train,8,0,1,227985 +neg,NEG-C014612,Cn1cncc1[C@@H]1[C@@H](C(=O)O)CCC(=O)N1C1CC1,train,8,0,1,47007 +neg,NEG-C014613,Cn1cnnc1-c1ccc(NS(=O)(=O)c2ccc(N3CCCC3=O)cc2)cc1,train,6,0,1,250371 +neg,NEG-C014614,Cn1cnnc1-c1cccc(NC(=O)C2CC3CCCCC3N2C(=O)c2ccccc2)c1,train,7,0,1,378339 +neg,NEG-C014616,Cn1cnnc1-c1cncc(NS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)c1,train,5,0,1,165677 +neg,NEG-C014620,Cn1nc(-c2ccc(F)cc2)cc1C(=O)NCC#CCN1CCCC1,train,5,0,1,255413 +neg,NEG-C014621,Cn1nc(-c2ccc(F)cc2)cc1C(=O)NCC(O)c1ccc(-c2cccs2)s1,train,8,0,1,305208 +neg,NEG-C014622,Cn1nc(-c2ccc(F)cc2)cc1C(=O)NCCC(CCO)c1cccs1,train,5,0,1,286488 +neg,NEG-C014624,Cn1nc(-c2ccc(F)cc2)cc1C(=O)NCCn1ccc(-c2ccsc2)n1,train,8,0,1,277696 +neg,NEG-C014626,Cn1nc(-c2ccc(F)cc2F)cc1NC(=O)N1CCCC2(CCOCC2)C1,train,6,0,1,291824 +neg,NEG-C014627,Cn1nc(-c2ccc(NC(=O)Cc3ccc(Br)cc3)cc2)ccc1=O,train,8,0,1,240763 +neg,NEG-C014628,Cn1nc(-c2ccc(NC(=O)c3ccc4c(c3)OCO4)cc2)ccc1=O,train,6,0,1,240357 +neg,NEG-C014629,Cn1nc(-c2cccc(NC(=O)Nc3ccccc3)c2)ccc1=O,train,8,0,1,204637 +neg,NEG-C014630,Cn1nc(-c2ccccc2)c2c(NC(=O)[C@H]3C[C@@H]3C(F)F)[nH]nc21,train,7,0,1,122989 +neg,NEG-C014631,Cn1nc(-c2ccccc2)c2c(NC(=O)c3cncc(O)c3)[nH]nc21,train,8,0,1,160351 +neg,NEG-C014632,Cn1nc(-c2ccccc2)cc1C(=O)N1CC(S(=O)(=O)Cc2ccco2)C1,train,8,0,1,249653 +neg,NEG-C014633,Cn1nc(-c2ccccc2)cc1C(=O)O,train,5,0,1,503509 +neg,NEG-C014636,Cn1nc(-c2ccccc2NS(=O)(=O)c2ccccc2)ccc1=O,train,6,0,1,162371 +neg,NEG-C014639,Cn1nc(-c2cccnc2)cc1C(=O)NC1(C(F)(F)F)CCCCC1,train,8,0,1,174459 +neg,NEG-C014641,Cn1nc(-c2cccnc2)cc1CNC(=O)Cn1c(=O)oc2ccccc21,train,8,0,1,244118 +neg,NEG-C014642,Cn1nc(-c2cccnc2)cc1CNC(=O)Nc1ccc(C(F)(F)F)cc1,train,7,0,1,203628 +neg,NEG-C014644,Cn1nc(-c2cccs2)cc1C(=O)NCCn1nc(C(F)(F)F)ccc1=O,train,4,0,1,120596 +neg,NEG-C014646,Cn1nc(-c2cccs2)cc1CNC(=O)c1cc(C2CC2)on1,train,3,0,1,128023 +neg,NEG-C014647,Cn1nc(-c2cccs2)cc1CNS(=O)(=O)c1ccc(OC(F)(F)F)cc1,train,8,0,1,461469 +neg,NEG-C014648,Cn1nc(-c2ccncc2)cc1C(=O)N1CCCCC1CC(=O)O,train,5,0,1,469249 +neg,NEG-C014650,Cn1nc(-c2ccncc2)cc1CNC(=O)Cc1cccs1,train,5,0,1,128673 +neg,NEG-C014651,Cn1nc(-c2ccncc2)cc1CNC(=O)c1ccc(Cl)s1,train,8,0,1,85371 +neg,NEG-C014653,Cn1nc(C(=O)N(Cc2ccccc2)Cc2ccc(C(=O)O)cc2)c2c1-c1cc(Cl)ccc1OC2,train,5,0,1,390809 +neg,NEG-C014654,Cn1nc(C(=O)N2CCC(C(=O)O)C2)c2ccccc21,train,5,0,1,454128 +neg,NEG-C014656,Cn1nc(C(=O)NCc2cc(-c3ccc(Cl)cc3)on2)ccc1=O,train,13,0,2,118799 +neg,NEG-C014658,Cn1nc(C(=O)O)c(Cl)c1C(F)(F)F,train,8,0,1,429428 +neg,NEG-C014659,Cn1nc(C(=O)O)c2ccccc2c1=O,train,5,0,1,8370 +neg,NEG-C014660,Cn1nc(C(=O)O)cc1C(=O)N1CCC(Cc2ccccc2)C1,train,4,0,1,175420 +neg,NEG-C014663,Cn1nc(C(C)(C)C)cc1C(=O)O,train,8,0,1,442338 +neg,NEG-C014664,Cn1nc(C(C)(C)C)cc1NC(=O)Nc1ccc(Oc2ccncc2)cc1,train,8,0,1,290495 +neg,NEG-C014665,Cn1nc(C(C)(C)C)cc1NS(=O)(=O)c1ccccc1,train,6,0,1,73451 +neg,NEG-C014666,Cn1nc(C(F)(F)F)c(/C=C2\SC(=S)NC2=O)c1SCc1ccc(Cl)cc1,train,7,0,1,116304 +neg,NEG-C014667,Cn1nc(C(F)(F)F)c(C(=O)O)c1C(F)(F)F,train,8,0,1,432317 +neg,NEG-C014668,Cn1nc(C(F)(F)F)c2cc(C(=O)NCCn3cccn3)cnc21,train,8,0,1,59345 +neg,NEG-C014669,Cn1nc(C(F)(F)F)c2cc(C(=O)O)sc21,train,8,0,1,436837 +neg,NEG-C014671,Cn1nc(C(F)(F)F)cc1-c1ccc(OCc2ccc(Cl)cc2)c(-c2ccc(Cl)c(C(F)(F)F)c2)c1O,train,8,0,1,373291 +neg,NEG-C014672,Cn1nc(C(F)(F)F)cc1C(=O)O,train,8,0,1,429582 +neg,NEG-C014674,Cn1nc(C(F)(F)F)cc1S(=O)(=O)NCCCc1ccccn1,train,8,0,1,43224 +neg,NEG-C014675,Cn1nc(C(F)F)c(C(=O)O)c1Oc1cccc(C(F)(F)F)c1,train,13,0,1,54876 +neg,NEG-C014677,Cn1nc(C(F)F)cc1C(=O)O,train,8,0,1,429748 +neg,NEG-C014679,Cn1nc(C2CC2)cc1CNC(=O)[C@@H]1CCCO[C@H]1c1ccccc1,train,3,0,1,294690 +neg,NEG-C014680,Cn1nc(C2CC2)cc1S(=O)(=O)N1CCC[C@@]1(C)C(=O)O,train,5,0,1,50385 +neg,NEG-C014681,Cn1nc(C2CC2)cc1S(=O)(=O)Nc1cccc2[nH]ncc12,train,8,0,1,64460 +neg,NEG-C014682,Cn1nc(C2CCCOC2)cc1NC(=O)c1cnc2n1CCCC2,train,4,0,1,191086 +neg,NEG-C014683,Cn1nc(C2CCCOC2)cc1NC(=O)c1nccn2ccnc12,train,5,0,1,136083 +neg,NEG-C014684,Cn1nc(C2CCN(CC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)n(C2CC2)c1=O,train,4,0,1,483722 +neg,NEG-C014685,Cn1nc(CC(=O)Nc2cc(S(=O)(=O)Nc3cccc(Cl)c3)ccc2O)c2ccccc2c1=O,train,5,0,1,348386 +neg,NEG-C014686,Cn1nc(CC(=O)Nc2ccc(CN3CCN(C(=O)OC(C)(C)C)CC3)cc2)c2ccccc2c1=O,train,8,0,1,395125 +neg,NEG-C014690,Cn1nc(CNC(=O)c2ccccc2C(=O)c2ccccc2)c2ccccc2c1=O,train,5,0,1,362024 +neg,NEG-C014692,Cn1nc2c(c1C(=O)O)CCCC2,train,5,0,1,440933 +neg,NEG-C014693,Cn1nc2c(c1CNC(=O)c1cccc(C(=O)NC3CC3)c1)CCCC2,train,8,0,1,293011 +neg,NEG-C014694,Cn1nc2c(c1NC(=O)C(=O)N1CCc3c(cnn3-c3ccccc3)C1)CCCC2,train,8,0,1,338415 +neg,NEG-C014695,Cn1nc2c(c1NC(=O)C1CCCN(C(=O)Cc3ccccc3)C1)CCC2,train,6,0,1,543164 +neg,NEG-C014698,Cn1nc2c(c1NC(=O)c1ccc(Cc3ccccc3)cc1)CCC2,train,6,0,1,310917 +neg,NEG-C014699,Cn1nc2c(c1NC(=O)c1cncc(Br)c1)CCC2,train,8,0,1,39197 +neg,NEG-C014700,Cn1nc2c(cc1=O)CC(NC(=O)CCc1cccc(Cl)c1)CC2,train,4,0,1,216087 +neg,NEG-C014701,Cn1nc2ccccc2c1C(=O)O,train,5,0,1,445222 +neg,NEG-C014702,Cn1ncc(Br)c1C(=O)Oc1cccc(/C=N/NC(=O)CSc2ccccn2)c1,train,5,0,1,240816 +neg,NEG-C014703,Cn1ncc(C(=O)NCCc2c[nH]c3ccc(Cl)cc23)c1-n1cccc1,train,5,0,1,244988 +neg,NEG-C014706,Cn1ncc(C(=O)O)c1C(=O)Nc1ccc(OC(F)F)c(Cl)c1,train,8,0,1,35851 +neg,NEG-C014709,Cn1ncc(C(F)(F)F)c1C(=O)O,train,8,0,1,429595 +neg,NEG-C014710,Cn1ncc(C2CC2)c1C(=O)O,train,4,0,1,434837 +neg,NEG-C014711,Cn1ncc(C2CCC2)c1C(=O)Nc1ccncc1,train,5,0,1,66934 +neg,NEG-C014716,Cn1ncc(Cl)c1-c1cc(C(=O)N[C@H](CN)Cc2cccc(F)c2)sc1Cl,train,9,0,1,528319 +neg,NEG-C014719,Cn1ncc(Cl)c1C(=O)O,train,5,0,1,557179 +neg,NEG-C014720,Cn1ncc(I)c1C(=O)N/N=C/c1ccc(OCC(=O)N2CCCC2)cc1,train,5,0,1,216974 +neg,NEG-C014722,Cn1ncc(I)c1C(=O)Nc1nccs1,train,8,0,1,437931 +neg,NEG-C014723,Cn1ncc(NC(=O)C(c2ccccc2)n2cnc3ccccc32)c1C(F)F,train,8,0,1,276305 +neg,NEG-C014724,Cn1ncc(NC(=O)COc2ccc(F)cc2)c(N2CCOCC2)c1=O,train,8,0,1,175039 +neg,NEG-C014725,Cn1ncc(NC(=O)N2CC(C)(C)C2c2ccccc2)c1C(F)F,train,5,0,1,178905 +neg,NEG-C014726,Cn1ncc(NC(=O)N2CC(c3ccc(Cl)cc3)C2)c1C(F)F,train,5,0,1,456781 +neg,NEG-C014727,Cn1ncc(NC(=O)N2CCOC(C3CCCO3)C2)c1C(F)F,train,8,0,1,455122 +neg,NEG-C014728,Cn1ncc(NC(=O)Nc2ccc(F)cc2F)c1-c1ccccc1,train,8,0,1,159114 +neg,NEG-C014729,Cn1ncc(NS(=O)(=O)c2ccc3c(c2)CCC3)c1C(=O)O,train,8,0,1,64296 +neg,NEG-C014730,Cn1ncc2c(=O)[nH]c(NCC(c3ccc(F)cc3)N3CCOCC3)nc21,train,8,0,1,474712 +neg,NEG-C014731,Cn1ncc2c(=O)[nH]c(Nc3cccc(Oc4ccccc4)c3)nc21,train,8,0,1,202328 +neg,NEG-C014733,Cn1ncc2c(C(=O)O)cc(C3CC3)nc21,train,8,0,1,11607 +neg,NEG-C014734,Cn1ncc2c(N3CCC(NS(=O)(=O)C4CC4)CC3)ncnc21,train,5,0,1,76178 +neg,NEG-C014735,Cn1ncc2c(N3CCN(C(=O)c4ccc5nc[nH]c5c4)CC3)ncnc21,train,6,0,1,212082 +neg,NEG-C014736,Cn1ncc2c(NCCO)nc(Nc3ccc(F)c(F)c3)nc21,train,21,0,2,60765 +neg,NEG-C014737,Cn1ncc2c(NCCc3ccc(F)c(F)c3F)ncnc21,train,8,0,1,57709 +neg,NEG-C014738,Cn1ncc2c(NCc3cc(-c4ccoc4)cs3)ncnc21,train,5,0,1,86274 +neg,NEG-C014739,Cn1ncc2c(NCc3cccc(Br)c3)ncnc21,train,4,0,1,37739 +neg,NEG-C014740,Cn1ncc2c(NCc3ccccc3)nc(N3CCN(c4ccc(F)cc4)CC3)nc21,train,4,0,1,353343 +neg,NEG-C014741,Cn1ncc2c(Nc3cccc(CC(F)(F)F)c3)ncnc21,train,7,0,1,57730 +neg,NEG-C014742,Cn1ncc2c(Nc3cccc(Cl)c3)nc(N3CCCC3)nc21,train,5,0,1,129913 +neg,NEG-C014743,Cn1ncc2c(O)cc(C(=O)O)cc21,train,5,0,1,445652 +neg,NEG-C014744,Cn1ncc2c1CCCN(C(=O)c1ccc(Cl)cc1O)C2,train,4,0,1,92025 +neg,NEG-C014746,Cn1ncc2c3[nH]n(-c4ccc(F)cc4)c(=O)c3c(-c3cccc(C(F)(F)F)c3)nc21,train,6,0,1,302545 +neg,NEG-C014747,Cn1ncc2cc(C(=O)O)cc(O)c21,train,8,0,1,445670 +neg,NEG-C014749,Cn1ncc2nc(C(F)F)c(C(=O)O)cc21,train,8,0,1,444517 +neg,NEG-C014750,Cn1nccc1-c1ccc(CCNC(=O)c2cc3ccccc3[nH]2)cc1,train,8,0,1,308920 +neg,NEG-C014753,Cn1nccc1-c1ccc(CNC(=O)Cn2ccc3ccccc32)cn1,train,8,0,1,280563 +neg,NEG-C014755,Cn1nccc1-c1ccc(CNC(=O)c2ccc(Cl)s2)o1,train,13,0,1,57231 +neg,NEG-C014757,Cn1nccc1-c1ccc(CNC(=O)c2ccccc2C(F)(F)F)o1,train,5,0,1,159202 +neg,NEG-C014758,Cn1nccc1-c1ccc(CNS(=O)(=O)CCC(F)(F)F)o1,train,8,0,1,26418 +neg,NEG-C014759,Cn1nccc1-c1ccc(CNS(=O)(=O)c2ccccc2Br)o1,train,4,0,1,86635 +neg,NEG-C014760,Cn1nccc1-c1ccc(N2CCC(C(=O)NCC(F)(F)F)CC2)nn1,train,8,0,1,518717 +neg,NEG-C014761,Cn1nccc1-c1ccccc1Oc1ccc(S(=O)(=O)Nc2nccs2)cc1C#N,train,8,0,1,274958 +neg,NEG-C014762,Cn1nccc1-c1ccnc2nc(-c3c[nH]c4ccccc34)nn12,train,4,0,1,158256 +neg,NEG-C014764,Cn1nccc1-c1cncc(CNC(=O)Cn2ncccc2=O)c1,train,8,0,1,516889 +neg,NEG-C014765,Cn1nccc1/C=N/NC(=O)c1ccccc1I,train,5,0,1,22601 +neg,NEG-C014768,Cn1nccc1C(=O)NC(=S)Nc1cc(Cl)cc(Cl)c1,train,8,0,1,21550 +neg,NEG-C014769,Cn1nccc1C(=O)NCC(C(=O)O)c1ccccc1,train,5,0,1,454122 +neg,NEG-C014770,Cn1nccc1C(=O)NCCc1cnn(-c2ccccc2)c1,train,5,0,1,131622 +neg,NEG-C014773,Cn1nccc1C(=O)Nc1ccc(-c2nc3ccccc3s2)cc1,train,8,0,1,200882 +neg,NEG-C014774,Cn1nccc1C(=O)Nc1ccc(C(=O)NCCC(N)=O)cc1,train,8,0,1,97401 +neg,NEG-C014776,Cn1nccc1C(=O)Nc1nnc(-c2ccccc2Cl)o1,train,8,0,1,35909 +neg,NEG-C014777,Cn1nccc1C(=O)O,train,4,0,1,557187 +neg,NEG-C014778,Cn1nccc1C(NS(=O)(=O)N1CCOCC1)C(=O)O,train,5,0,1,5411 +neg,NEG-C014780,Cn1nccc1C1C(C(=O)O)CCC(=O)N1C1CC1,train,8,0,1,46999 +neg,NEG-C014782,Cn1nccc1C1CCCN(CC(=O)Nc2cccc(C(F)(F)F)c2)C1,train,8,0,1,220411 +neg,NEG-C014783,Cn1nccc1CC(=O)O,train,3,0,1,430354 +neg,NEG-C014784,Cn1nccc1CN(C(=O)c1cc2scc(C(=O)O)c2[nH]1)C1CC1,train,8,0,1,128396 +neg,NEG-C014787,Cn1nccc1Nc1nccc(-c2ccn([C@H](CO)c3ccc(Cl)c(F)c3)c(=O)c2)n1,train,10,0,1,304842 +neg,NEG-C014789,Cn1nccc1S(=O)(=O)Nc1ccc(Cl)cc1C(=O)O,train,4,0,1,10235 +neg,NEG-C014790,Cn1nccc1S(=O)(=O)Nc1cnn(C(C)(C)C)c1,train,8,0,1,18120 +neg,NEG-C014792,Cn1ncnc1-c1ccc(C(=O)O)cc1,train,5,0,1,9308 +neg,NEG-C014794,Cn1ncnc1C1COCCN1C(=O)c1ccc(=O)[nH]c1,train,8,0,1,43844 +neg,NEG-C014795,Cn1ncnc1CC(=O)O,train,4,0,1,427676 +neg,NEG-C014796,Cn1ncnc1[C@H]1c2n[nH]c(=O)c3cc(F)cc(c23)N[C@@H]1c1ccc(F)cc1,train,26,0,1,239274 +neg,NEG-C014797,Cn1nnc(-c2ccc(-c3ccc(N4C[C@H](COP(=O)(O)O)OC4=O)cc3F)cn2)n1,train,13,0,1,164405 +neg,NEG-C014800,Cn1nnc(C(=O)O)c1C(F)F,train,8,0,1,427441 +neg,NEG-C014801,Cn1nnc(CN2CCC(c3c[nH]c4ccc(C(=O)O)cc34)CC2)n1,train,5,0,1,181608 +neg,NEG-C014802,Cn1nnc(NC(=S)NC(=O)c2cc(Cl)ccc2Cl)n1,train,5,0,1,7619 +neg,NEG-C014803,Cn1nnc(NC(=S)NC(=O)c2ccc3ccccc3c2)n1,train,5,0,1,58349 +neg,NEG-C014804,Cn1nnc(NC(=S)NC(=O)c2cccc3ccccc23)n1,train,5,0,1,58354 +neg,NEG-C014805,Cn1nnc2c(=O)n(CC(=O)c3ccc(Cl)cc3)cnc21,train,8,0,1,35901 +neg,NEG-C014806,Cn1nnc2c(N3CC(C(=O)Nc4cccc(Br)c4)C3)ncnc21,train,8,0,1,86664 +neg,NEG-C014807,Cn1nnc2c1CC(C(=O)Nc1ccc(C(N)=O)cc1)CC2,train,8,0,1,97278 +neg,NEG-C014808,Cn1nnc2c1CC(C(=O)O)CC2,train,2,0,1,435309 +neg,NEG-C014809,Cn1nnc2c1CCC(NC(=O)[C@H]1C[C@@H]1c1ccc(Cl)cc1)C2,train,2,0,1,468394 +neg,NEG-C014811,Cn1nnc2cc(CNC(=O)c3cccc(Cl)c3)ccc21,train,8,0,1,512342 +neg,NEG-C014812,Cn1nnc2cc(NC(=O)Nc3ccc(Cl)cc3)ccc21,train,8,0,1,453433 +neg,NEG-C014814,Cn1nnc2ccc(C(=O)O)cc21,train,5,0,1,437983 +neg,NEG-C014816,Cn1nncc1C(=O)NC(c1ccc(Cl)cc1)C1CCC1,train,8,0,1,95245 +neg,NEG-C014818,Cn1nncc1C(=O)Nc1ccc(OCc2ccncc2)cc1,train,5,0,1,461803 +neg,NEG-C014819,Cn1nncc1C(=O)O,train,4,0,1,424661 +neg,NEG-C014820,Cn1nncc1CC(=O)O,train,4,0,1,427689 +neg,NEG-C014821,Cn1nncc1CNC(=O)NC1CCC(F)(F)CC1,train,5,0,1,17778 +neg,NEG-C014822,Cn1nncc1CNC(=O)c1ccc2c(c1)C(C)(C)CCC2(C)C,train,5,0,1,268698 +neg,NEG-C014823,Cn1nncc1NC(=O)N1C[C@H](Cc2ccccc2)[C@@H](O)C1,train,5,0,1,103709 +neg,NEG-C014824,Cn1nncc1NS(=O)(=O)c1ccc2c(c1)CCCO2,train,5,0,1,450119 +neg,NEG-C014825,Cn1nncc1S(=O)(=O)N1CCC(C)(C)C1C(=O)O,train,8,0,1,5393 +neg,NEG-C014826,Cn1nncc1S(=O)(=O)N1CCCC(CNC(=O)C(C)(C)C)C1,train,5,0,1,511689 +neg,NEG-C014827,Cn1nnnc1-c1cccc(NC(=O)CCC(=O)N2CCc3sccc3C2)c1,train,8,0,1,254427 +neg,NEG-C014828,Cn1nnnc1-c1cccc(NC(=O)CNC(=O)CN)c1,train,8,0,1,28058 +neg,NEG-C014829,Cn1nnnc1-c1cccc(NC(=O)c2cn(CC3(C)COC3)nn2)c1,train,5,0,1,518504 +neg,NEG-C014831,Cn1nnnc1NCc1ccc(-c2ccc(Cl)cc2Cl)o1,train,4,0,1,36431 +neg,NEG-C014832,Cn1nnnc1SCC(=O)Nc1cc(Cl)ccc1N1CCOCC1,train,8,0,1,68102 +neg,NEG-C014834,Cn1nnnc1SCC(=O)Nc1ccc(Cl)cc1Cl,train,8,0,1,8786 +neg,NEG-C014836,Cn1nnnc1SCC(=O)Nc1nc(-c2cccs2)cs1,train,8,0,1,10917 +neg,NEG-C014837,Cn1nnnc1SCC(=O)Nc1nnc(SCc2ccc(Cl)c(Cl)c2)s1,train,8,0,1,36448 +neg,NEG-C014841,FC(F)(F)Cn1ccc(Cc2nc(-c3ncn[nH]3)no2)n1,train,5,0,1,7841 +neg,NEG-C014842,FC(F)(F)Oc1ccc(Nc2ccc3cccc(Cl)c3n2)cc1,train,8,0,1,115763 +neg,NEG-C014844,FC(F)(F)Oc1ccc2nc(-c3ccc(OCCOCCOc4ccc(-c5nc6ccc(OC(F)(F)F)cc6[nH]5)nc4)cn3)[nH]c2c1,train,8,0,1,404935 +neg,NEG-C014845,FC(F)(F)c1cc(-c2cncc(-c3nn[nH]n3)c2)ccc1Cl,train,8,0,1,54026 +neg,NEG-C014846,FC(F)(F)c1cc(NC(=S)NC[C@@H]2CCCN2)cc(C(F)(F)F)c1,train,8,0,1,63732 +neg,NEG-C014850,FC(F)(F)c1ccc(Nc2nc(-c3c(C(F)(F)F)nc4ccccn34)cs2)cc1,train,7,0,1,198088 +neg,NEG-C014851,FC(F)(F)c1ccc2c(I)[nH]nc2c1,train,16,0,2,436665 +neg,NEG-C014852,FC(F)(F)c1cccc(CNc2cc(-n3cncn3)ncn2)c1,train,8,0,1,508852 +neg,NEG-C014853,FC(F)(F)c1cccc(CNc2ncnc3[nH]ncc23)c1,train,8,0,1,36044 +neg,NEG-C014854,FC(F)(F)c1cccc(NC(=S)NCc2ccccc2)c1,train,8,0,1,85740 +neg,NEG-C014855,FC(F)(F)c1cccc(Nc2c3c(nc4ncnn24)CCC3)c1,train,11,0,2,83619 +neg,NEG-C014858,FC(F)(F)c1ccnc(NC[C@H]2CC[C@@H](c3ncn[nH]3)O2)n1,train,8,0,1,505533 +neg,NEG-C014859,FC(F)(F)c1nc(CNc2ncnc3nc[nH]c23)c2n1CCCC2,train,5,0,1,61144 +neg,NEG-C014860,FC(F)(F)c1nc(N2CCCCC2)c2[nH]cnc2n1,train,6,0,1,12722 +neg,NEG-C014861,FC(F)(F)c1nc(N2CCOC3(CCCOC3)C2)c2[nH]cnc2n1,train,5,0,1,65864 +neg,NEG-C014862,FC(F)(F)c1nc(N2Cc3cnn(-c4ccccc4)c3C2)c2[nH]cnc2n1,train,8,0,1,156731 +neg,NEG-C014864,FC(F)(F)c1nc(SCc2nc3ccccc3nc2CSc2n[nH]c(C(F)(F)F)n2)n[nH]1,train,8,0,1,115935 +neg,NEG-C014865,FC(F)(F)c1nc2ccc(-c3nc4ccccc4[nH]3)cc2[nH]1,train,8,0,1,115633 +neg,NEG-C014866,FC(F)(F)c1nc2ccccc2n1CCNc1ccc2nnnn2n1,train,8,0,1,56462 +neg,NEG-C014867,FC(F)(F)c1nnc2ccc(NCC3(c4cccc(Br)c4)CCOCC3)nn12,train,5,0,1,205487 +neg,NEG-C014868,FC(F)(F)c1nnc2n1NC(c1ccc(Br)cc1)S2,train,8,0,1,6279 +neg,NEG-C014871,FC(F)(F)c1nnc2sc(Cc3noc4ccccc34)nn12,train,16,0,1,34316 +neg,NEG-C014872,FC(F)Oc1ccccc1NC(=S)NCCc1ccccc1,train,5,0,1,126050 +neg,NEG-C014874,Fc1c(Nc2ccc(Br)cc2)ncnc1C1CCOCC1,train,3,0,1,89012 +neg,NEG-C014876,Fc1cc(F)c2c(c1)C[C@@H](n1c(CCNCc3ccccc3)c[nH]c1=S)CO2,train,8,0,1,310405 +neg,NEG-C014877,Fc1cc(F)c2nc(NC3CN(c4ccccn4)C3)sc2c1,train,16,0,1,83535 +neg,NEG-C014878,Fc1cc(F)cc(-c2[nH]ncc2-c2nnnn2-c2ccccc2)c1,train,8,0,1,460593 +neg,NEG-C014880,Fc1cc(F)cc(NC(=S)NCc2ccc3c(c2)OCO3)c1,train,8,0,1,512110 +neg,NEG-C014882,Fc1ccc(-c2ccc3c(c2)[nH]c2ccncc23)cn1,train,16,0,1,115951 +neg,NEG-C014886,Fc1ccc(-c2nc(-c3ccccc3F)[nH]c2-c2ccncc2)cc1,train,5,0,1,273697 +neg,NEG-C014887,Fc1ccc(-c2nc3cnc(Br)cn3c2Nc2ccc3c(c2)OCCO3)cc1,train,8,0,1,273860 +neg,NEG-C014889,Fc1ccc(-c2noc(-c3ccc(NCCN4CCOCC4)nc3)n2)cc1,train,5,0,1,533984 +neg,NEG-C014890,Fc1ccc(-n2nnnc2CSc2nc3ccccc3[nH]2)cc1,train,8,0,1,82709 +neg,NEG-C014891,Fc1ccc(CN2CCC(Nc3ccc(C(F)(F)F)nn3)CC2)cc1F,train,8,0,1,166691 +neg,NEG-C014892,Fc1ccc(CNc2ncnc3ccc(F)cc23)cc1,train,8,0,1,82477 +neg,NEG-C014893,Fc1ccc(COc2cccc(-c3[nH]ncc3-c3ccncc3)c2)cc1,train,8,0,1,303514 +neg,NEG-C014894,Fc1ccc(CSc2nnc3c(n2)[nH]c2ccccc23)cc1,train,7,0,1,116578 +neg,NEG-C014895,Fc1ccc(Cl)cc1-c1nc(Nc2ccncc2)c2nccnc2n1,train,3,0,1,155614 +neg,NEG-C014896,Fc1ccc(N2CCN(C(=S)NC3CCCC3)CC2)cc1,train,8,0,1,148091 +neg,NEG-C014897,Fc1ccc(NC(=S)NCCCn2ccnc2)c(F)c1,train,5,0,1,41487 +neg,NEG-C014898,Fc1ccc(Nc2nc(-c3cccc(Cl)c3)cs2)nc1,train,4,0,1,80566 +neg,NEG-C014900,Fc1ccc(Nc2nc(N/N=C/c3ccco3)nc(N3CCCCC3)n2)cc1,train,5,0,1,252050 +neg,NEG-C014904,Fc1ccc(Nc2nc3ccccc3nc2Nc2ccc(F)cc2)cc1,train,4,0,1,537034 +neg,NEG-C014905,Fc1ccc(Nc2nnc(-c3ccc(Cl)cc3)s2)cc1,train,8,0,1,80553 +neg,NEG-C014906,Fc1ccc(OCCNc2cc(C(F)(F)F)ncn2)cc1,train,8,0,1,36889 +neg,NEG-C014908,Fc1ccc2[nH]cc(-c3nnnn3-c3ccc(Cl)cc3)c2c1,train,8,0,1,115556 +neg,NEG-C014909,Fc1ccc2c(CCNCc3cccc(OCC(F)(F)C(F)F)c3)c[nH]c2c1,train,5,0,1,279714 +neg,NEG-C014910,Fc1ccc2ncnc(N[C@@H]3C[C@H]3C(F)(F)F)c2c1,train,8,0,1,35186 +neg,NEG-C014911,Fc1cccc(-n2cnc3c(NCc4nc5c(F)c(F)ccc5[nH]4)nc(N4CCOCC4)nc32)c1,train,8,0,1,348464 +neg,NEG-C014912,Fc1cccc(Cl)c1Cc1noc(CCc2ncn[nH]2)n1,train,5,0,1,36469 +neg,NEG-C014915,Fc1ccccc1-c1oncc1-c1nnnn1-c1ccccc1,train,5,0,1,116006 +neg,NEG-C014916,Fc1ccccc1NC(=S)NCCc1c[nH]c2ccccc12,train,8,0,1,164278 +neg,NEG-C014917,Fc1ccccc1Nc1nc2nonc2nc1Nc1ccccc1F,train,5,0,1,115903 +neg,NEG-C014918,Fc1cnc(N2CCN(c3ncnc4nc[nH]c34)CC2)nc1,train,4,0,1,40225 +neg,NEG-C014919,Fc1cnc(NC[C@H]2CC[C@@H](c3nc(C4CC4)n[nH]3)O2)nc1,train,5,0,1,68590 +neg,NEG-C014923,N#C/C(=C(/O)c1ccc(Cl)cc1Cl)c1nc2ccccc2c(=O)[nH]1,train,7,0,1,198011 +neg,NEG-C014924,N#C/C(=C\c1ccc(O)c(O)c1)C(=O)N1CCc2ccccc21,train,7,0,1,200285 +neg,NEG-C014925,N#C/C(=C\c1ccc(O)c(O)c1)C(=O)NCCCc1ccccc1,train,5,0,1,246233 +neg,NEG-C014927,N#C/C(=C\c1ccc(O)c(O)c1)C(=O)Nc1ccccc1,train,8,0,1,460851 +neg,NEG-C014928,N#C/C(=C\c1ccc(O)c(O)c1)C(=O)O,train,5,0,1,7521 +neg,NEG-C014929,N#C/C(=C\c1ccc(O)cc1)C(=O)O,train,5,0,1,7448 +neg,NEG-C014930,N#C/C(=C\c1ccc[nH]1)c1ccc(Cl)c(Cl)c1,train,6,0,1,54160 +neg,NEG-C014931,N#C/C(=C\c1cccn1S(=O)(=O)c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccc(F)cc1,train,5,0,1,238758 +neg,NEG-C014933,N#C/C(=N\Nc1ccc(F)c(Cl)c1)C(=O)c1ccc(Cl)cc1,train,8,0,1,115410 +neg,NEG-C014934,N#C/C(=N\O)C(=O)Nc1ccc(-c2ccccc2)cc1,train,5,0,1,82801 +neg,NEG-C014935,N#C/C(C(=O)Nc1ccc(C(F)(F)F)cc1)=C(/O)c1cc(Cl)cc(Cl)c1,train,8,0,1,198003 +neg,NEG-C014936,N#CC(=C(O)c1ccc(Cl)cc1Cl)c1nc2cc(Cl)ccc2c(=O)[nH]1,train,8,0,1,197995 +neg,NEG-C014937,N#CC(C#N)=NNc1ccc(OC(F)(F)F)cc1,train,8,0,1,6248 +neg,NEG-C014938,N#CC(C#N)=NNc1cccc(Cl)c1,train,8,0,1,443800 +neg,NEG-C014939,N#CC(C(=O)c1ccccc1)c1nnnn1-c1ccc(Cl)cc1,train,8,0,1,115882 +neg,NEG-C014940,N#CC(c1ccc(Cl)cc1)c1c(Cl)cc(-n2ncc(=O)[nH]c2=O)cc1Cl,train,12,0,1,198019 +neg,NEG-C014942,N#CC(c1ccnc(NCCc2cccnc2)n1)c1nc2ccccc2s1,train,16,0,1,275810 +neg,NEG-C014943,N#CC(c1ccnc(OCc2ccc(CN3CCOCC3)cc2)n1)c1nc2ccccc2s1,train,8,0,1,375170 +neg,NEG-C014944,N#CC1(C(=O)O)CC12CCOCC2,train,6,0,1,440509 +neg,NEG-C014945,N#CC1(C(=O)O)CC2CCC1CC2,train,5,0,1,3644 +neg,NEG-C014946,N#CC1(C(=O)O)CCc2ccccc2C1,train,5,0,1,22971 +neg,NEG-C014947,N#CC1(CC(=O)NCC#Cc2ccc(C(F)(F)F)cc2)CC1,train,6,0,1,118962 +neg,NEG-C014948,N#CC1(CC(=O)Nc2ccn(-c3ccccc3Cl)n2)CC1,train,5,0,1,512306 +neg,NEG-C014950,N#CC1(c2ccc(NC(=O)c3ccc(Cl)cc3)cc2)CCCC1,train,7,0,1,242680 +neg,NEG-C014951,N#CC1C(=O)NC(N2CCN(c3ccccc3F)CC2)=NC12CCCC2,train,5,0,1,258534 +neg,NEG-C014958,N#CCC(=O)NNC(=S)Nc1ccc(Cl)c(Cl)c1,train,8,0,1,7598 +neg,NEG-C014959,N#CCC(=O)c1nn(-c2ccccc2)c2c1CCc1ccccc1-2,train,3,0,1,274700 +neg,NEG-C014960,N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)c3ccnc(C(F)(F)F)c3F)CC2)C1,train,7,0,1,383778 +neg,NEG-C014962,N#CCCN(Cc1ccccc1)C(=O)C1CCCCC1C(=O)O,train,13,0,1,224388 +neg,NEG-C014963,N#CCCN(Cc1ccccc1)C(=O)Nc1ccc(Cl)cc1,train,8,0,1,163333 +neg,NEG-C014964,N#CCCn1cc(C(=O)Nc2ccc(F)c(C(N)=O)c2)c(-c2cccc3ccccc23)n1,train,5,0,1,361815 +neg,NEG-C014965,N#CCNC(=O)c1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1,train,5,0,1,351475 +neg,NEG-C014967,N#CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O,train,5,0,1,478022 +neg,NEG-C014968,N#CCc1ccc(OCc2cccc(NC(=O)C3CCCC3)c2)cc1,train,5,0,1,312993 +neg,NEG-C014970,N#CCc1ccsc1C(=O)O,train,5,0,1,432659 +neg,NEG-C014974,N#C[C@@]1(c2ccc3c(N)ncnn23)O[C@H](CO)[C@@H](O)[C@H]1O,train,5,0,1,25694 +neg,NEG-C014976,N#Cc1c(-c2ccc(F)cc2)cc(-c2ccccc2)nc1SCC(=O)N1CCCC1C(=O)O,train,8,0,1,373553 +neg,NEG-C014977,N#Cc1c(-c2ccc3c(c2)OCO3)c2c([nH]c1=O)-c1ccccc1OC2,train,8,0,1,273546 +neg,NEG-C014978,N#Cc1c(-c2ccccc2)c(-c2ccccc2)nn(CC(=O)N/N=C/c2ccco2)c1=O,train,6,0,1,361691 +neg,NEG-C014979,N#Cc1c(-c2ccccc2)cc(-c2cc(Br)ccc2O)[nH]c1=O,train,5,0,1,198120 +neg,NEG-C014980,N#Cc1c(-c2ccccc2)cc(=S)n2c1[nH]c1ccccc12,train,4,0,1,471770 +neg,NEG-C014981,N#Cc1c(-c2ccccc2)nc2n[nH]c(-c3ccc(Cl)c(C(F)(F)F)c3)c2c1C1CC1,train,6,0,1,546627 +neg,NEG-C014982,N#Cc1c(-c2ccccc2Cl)c2c([nH]c1=O)-c1ccccc1OC2,train,6,0,1,238558 +neg,NEG-C014984,N#Cc1c(-c2cccs2)c2c([nH]c1=O)-c1ccccc1CC2,train,5,0,1,198461 +neg,NEG-C014985,N#Cc1c(-c2cccs2)c2c([nH]c1=O)-c1ccccc1SC2,train,1,0,1,521458 +neg,NEG-C014986,N#Cc1c(-c2cccs2)nc(SCc2cccc(-c3nn[nH]n3)c2)[nH]c1=O,train,5,0,1,156271 +neg,NEG-C014987,N#Cc1c(/N=C/c2ccc(O)cc2O)sc2c1C1CCN2CC1,train,8,0,1,162159 +neg,NEG-C014988,N#Cc1c(C(F)(F)F)c([N+](=O)[O-])c(-c2cccc([N+](=O)[O-])c2)[nH]c1=O,train,8,0,1,53974 +neg,NEG-C014989,N#Cc1c(F)cccc1-n1ccc(NC(=O)N2CCC(CCO)CC2)n1,train,5,0,1,216828 +neg,NEG-C014990,N#Cc1c(N)[nH]c2cc(/C=C/c3cccc(F)c3)ccc12,train,5,0,1,465537 +neg,NEG-C014991,N#Cc1c(N)nc(N2CCOCC2)nc1-c1ccc(Cl)cc1,train,4,0,1,87078 +neg,NEG-C014992,N#Cc1c(N)nc(SCC(N)=O)c(C#N)c1-c1ccc(OCC2CC2)cc1,train,6,0,1,244095 +neg,NEG-C014994,N#Cc1c(N)nc2c(C(N)=O)c(Nc3ccccc3)sc2c1-c1ccccc1,train,4,0,1,303061 +neg,NEG-C014995,N#Cc1c(N2CCOCC2)n[nH]c1NC(=O)c1ccc(S(=O)(=O)CC2CC2)cc1,train,5,0,1,257445 +neg,NEG-C014996,N#Cc1c(NC(=O)C2COc3ccccc3O2)sc2c1CCN(Cc1ccccc1)C2,train,8,0,1,363051 +neg,NEG-C014997,N#Cc1c(NC(=O)CCOc2ccccc2)sc2c1CCCC2,train,8,0,1,209979 +neg,NEG-C014998,N#Cc1c(NC(=O)CN2CCC(NC(N)=O)C2)sc2c1CCCC2,train,8,0,1,520196 +neg,NEG-C014999,N#Cc1c(NC(=O)Cc2ccc(Cl)cc2)sc2c1CCC2,train,8,0,1,118625 +neg,NEG-C015000,N#Cc1c(NC(=O)Nc2cccc(Cl)c2)sc2c1CCCC2,train,8,0,1,120080 +neg,NEG-C015002,N#Cc1c(NC(=O)c2cccc3ccccc23)sc2c1CCCC2,train,5,0,1,275607 +neg,NEG-C015003,N#Cc1c(NC(=O)c2ccccc2I)sc2c1CCCCC2,train,8,0,1,162099 +neg,NEG-C015004,N#Cc1c(NC(=O)c2cccs2)sc2c1CCCCC2,train,4,0,1,88133 +neg,NEG-C015005,N#Cc1c(NC(=S)NC(=O)c2ccc(Cn3cc(Br)cn3)cc2)sc2c1CCCC2,train,5,0,1,304729 +neg,NEG-C015007,N#Cc1c(Oc2cccc(OS(=O)(=O)CCCC(F)(F)F)c2)cccc1C(F)(F)F,train,5,0,1,199039 +neg,NEG-C015008,N#Cc1c(SCC(N)=O)nc2c(c1-c1cccnc1)CCC2,train,5,0,1,121615 +neg,NEG-C015009,N#Cc1c2nc3ccccc3nc2n2ccc(NC(=O)c3cccs3)cc12,train,5,0,1,273498 +neg,NEG-C015010,N#Cc1c[nH]c2[nH]c(N)nc(=O)c12,train,3,0,1,432637 +neg,NEG-C015011,N#Cc1c[nH]c2cc(OCc3ccccc3)c(OCc3ccccc3)cc2c1=O,train,10,0,1,361837 +neg,NEG-C015012,N#Cc1c[nH]c2ccc(-c3ccc(-c4c(O)cccc4O)cc3)cc12,train,6,0,1,302622 +neg,NEG-C015013,N#Cc1cc(-c2n[nH]c(-c3ccncc3)n2)ccn1,train,16,0,1,54395 +neg,NEG-C015015,N#Cc1cc(Br)cc(S(=O)(=O)NC(=O)Cc2ccc(F)cn2)c1,train,8,0,1,80344 +neg,NEG-C015017,N#Cc1cc(Br)cc(S(=O)(=O)NC(=O)Cn2cc(Cl)cn2)c1,train,8,0,1,450870 +neg,NEG-C015019,N#Cc1cc(CN2CCC(Nc3ncnc4sc(Cl)cc34)CC2)ccc1F,train,8,0,1,242654 +neg,NEG-C015021,N#Cc1cc(F)cc(C2(C(=O)O)CC2)c1,train,5,0,1,20027 +neg,NEG-C015022,N#Cc1cc(F)cc(Oc2ccc(S(=O)(=O)C(F)F)c3c2CC(F)(F)C3O)c1,train,5,0,1,155663 +neg,NEG-C015023,N#Cc1cc(F)cc(Oc2ccc(S(=O)(=O)C(F)F)c3c2CC(F)(F)[C@H]3O)c1,train,5,0,1,155684 +neg,NEG-C015024,N#Cc1cc(F)cc(Oc2ccc3c(c2C(F)F)[C@@H](O)C(F)(F)S3(=O)=O)c1,train,5,0,1,155446 +neg,NEG-C015025,N#Cc1cc(NC(=O)C(=O)O)c(Cl)c(NC(=O)C(=O)O)c1,train,15,0,1,19438 +neg,NEG-C015026,N#Cc1cc(NC(=O)N2CCC(CN3CCCC3)C2)ccc1F,train,5,0,1,182663 +neg,NEG-C015027,N#Cc1cc(NS(=O)(=O)c2ccc(C(=O)O)s2)ccc1Cl,train,5,0,1,450842 +neg,NEG-C015028,N#Cc1cc(NS(=O)(=O)c2ccc(N)cc2)ccc1Oc1ccc(Cl)c(C(F)(F)F)c1,train,4,0,1,273674 +neg,NEG-C015030,N#Cc1cc2c(nc1SCC(=O)NCC(=O)O)CCCCC2,train,15,0,2,96717 +neg,NEG-C015031,N#Cc1cc2c(nc1SCC(=O)Nc1nc(-c3ccccc3)cs1)CCCC2=O,train,5,0,1,303761 +neg,NEG-C015032,N#Cc1cc2cc(CN3CCC(Nc4ncnc5sc(CC(F)(F)F)cc45)CC3)c(O)cc2n1Cc1cn[nH]c1,train,7,0,1,391358 +neg,NEG-C015036,N#Cc1ccc(-c2ccc(S(=O)(=O)Nc3cccc(N)n3)cc2)cc1,train,5,0,1,200683 +neg,NEG-C015037,N#Cc1ccc(-c2cnc3[nH]cc(NC(=O)c4cccnc4)c3c2)cc1,train,6,0,1,273801 +neg,NEG-C015038,N#Cc1ccc(/C=N/NC(=O)c2ccc(Br)o2)cc1,train,8,0,1,54122 +neg,NEG-C015041,N#Cc1ccc(C(=O)N2CCCCC2C(=O)O)cc1,train,8,0,1,61569 +neg,NEG-C015042,N#Cc1ccc(C(=O)NC2CCC(Oc3ncccn3)CC2)cc1,train,5,0,1,472948 +neg,NEG-C015043,N#Cc1ccc(C(=O)NC2CCN(CC(F)F)CC2)[nH]1,train,8,0,1,45043 +neg,NEG-C015044,N#Cc1ccc(C(=O)NC2CCN(c3ccc(F)cc3)C2=O)cc1,train,4,0,1,200146 +neg,NEG-C015046,N#Cc1ccc(C(=O)NCCN2CCN(c3nc4ccc(F)cc4s3)CC2)cc1,train,5,0,1,308340 +neg,NEG-C015047,N#Cc1ccc(C(=O)Nc2ccc3c(c2)Cc2ccccc2-3)c(F)c1,train,8,0,1,302556 +neg,NEG-C015048,N#Cc1ccc(C(=O)Nc2cnc(-c3cccc(Cl)c3)nc2)cc1,train,7,0,1,527031 +neg,NEG-C015049,N#Cc1ccc(C(=O)O)s1,train,6,0,1,557534 +neg,NEG-C015050,N#Cc1ccc(C(=O)OCC(=O)NCCc2ccc(Cl)cc2)cc1,train,8,0,1,201350 +neg,NEG-C015051,N#Cc1ccc(C(c2ccc(C#N)cc2)n2cncn2)cc1,train,12,0,1,156219 +neg,NEG-C015052,N#Cc1ccc(C/C(=N/NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2cccc(C(F)(F)F)c2)cc1,train,8,0,1,493426 +neg,NEG-C015053,N#Cc1ccc(C=Nc2ccccc2C(=O)Nc2ccccc2)cc1,train,8,0,1,302887 +neg,NEG-C015055,N#Cc1ccc(CN2CCC(NC(=O)CC3NC(=O)c4ccccc4NC3=O)CC2)cc1,train,8,0,1,366641 +neg,NEG-C015056,N#Cc1ccc(CN2CCCC2c2nc(-c3ccccc3)n[nH]2)cc1,train,8,0,1,280531 +neg,NEG-C015058,N#Cc1ccc(COC[C@H]2O[C@@H](n3c(NCc4ccc(Cl)c(Cl)c4)nc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1,train,4,0,1,374771 +neg,NEG-C015060,N#Cc1ccc(CSc2nc(=O)cc(-c3ccccc3)[nH]2)cc1,train,16,0,1,199284 +neg,NEG-C015062,N#Cc1ccc(Cn2ccc(NC(=O)Cc3ccc(C4(C(F)(F)F)CC4)cc3)n2)nc1,train,8,0,1,489075 +neg,NEG-C015065,N#Cc1ccc(N2CCN(C(=O)Nc3nc(C4CC4)cs3)CC2)nc1,train,8,0,1,173438 +neg,NEG-C015066,N#Cc1ccc(N2CCN(Cc3ccc(COc4cccc5c4CN([C@H]4CCC(=O)NC4=O)C5=O)cc3)CC2)c(F)c1,train,8,0,1,410325 +neg,NEG-C015067,N#Cc1ccc(NC(=O)CS(=O)(=O)Cc2ccccc2)cc1,train,8,0,1,121148 +neg,NEG-C015069,N#Cc1ccc(NC(=O)N2CCC3(CCNCC3)CC2)cc1,train,6,0,1,187395 +neg,NEG-C015074,N#Cc1ccc(NC(=O)c2sc(Cl)nc2-c2ccccc2)cc1,train,8,0,1,465440 +neg,NEG-C015075,N#Cc1ccc(NCc2cc(F)cc(C(F)(F)F)c2)cn1,train,8,0,1,80689 +neg,NEG-C015076,N#Cc1ccc(NCc2cccc(Br)c2)cn1,train,8,0,1,35635 +neg,NEG-C015079,N#Cc1ccc(S(=O)(=O)NC2CCc3nnnn3CC2)cc1,train,8,0,1,42559 +neg,NEG-C015081,N#Cc1ccc(S(=O)(=O)Nc2cccc3ccccc23)cc1,train,8,0,1,156883 +neg,NEG-C015083,N#Cc1ccc([C@@]2(C3CC3)c3cc(Cl)ccc3NC(=O)N2CC(F)(F)F)cc1,train,5,0,1,274364 +neg,NEG-C015084,N#Cc1ccc([C@]2(C3CC3)c3cc(Cl)ccc3NC(=O)N2CC(F)(F)F)cc1,train,5,0,1,274369 +neg,NEG-C015087,N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5oc(C(N)=O)cc5c4)CC3)c2c1,train,29,0,2,385874 +neg,NEG-C015091,N#Cc1cccc(-c2c[nH]c3ncnc(N4CCOCC4)c23)c1,train,5,0,1,162674 +neg,NEG-C015092,N#Cc1cccc(C#N)c1-c1nc2c3ccccc3c3cc(Cl)ccc3c2[nH]1,train,7,0,1,347440 +neg,NEG-C015093,N#Cc1cccc(C(=O)NC(c2cccs2)C2CCOCC2)c1,train,8,0,1,209933 +neg,NEG-C015094,N#Cc1cccc(C(=O)NCC(O)(c2ccccc2)C(F)(F)F)c1,train,6,0,1,157701 +neg,NEG-C015095,N#Cc1cccc(C(=O)NCCn2ccc(-c3cccs3)n2)c1,train,8,0,1,160149 +neg,NEG-C015098,N#Cc1cccc(C(=O)Nc2cccc(-c3nn[nH]n3)c2)c1,train,5,0,1,81278 +neg,NEG-C015099,N#Cc1cccc(C(=O)OCC(=O)NCCc2ccccc2)c1,train,5,0,1,204151 +neg,NEG-C015100,N#Cc1cccc(CN2C(=O)CCC2C(=O)O)c1,train,8,0,1,507100 +neg,NEG-C015102,N#Cc1cccc(NC(=O)OCCSc2ncccn2)c1,train,8,0,1,509159 +neg,NEG-C015103,N#Cc1cccc(NC(=O)c2cc(C3CC3)n3nccc3n2)c1,train,4,0,1,465639 +neg,NEG-C015104,N#Cc1cccc(S(=O)(=O)NC(CC(=O)O)c2ccsc2)c1,train,8,0,1,58120 +neg,NEG-C015105,N#Cc1ccccc1N1CC(C(=O)O)C1,train,16,0,1,503540 +neg,NEG-C015106,N#Cc1ccccc1NC(=O)COc1ccc2ccccc2c1,train,5,0,1,239409 +neg,NEG-C015109,N#Cc1ccccc1S(=O)(=O)NCCc1cccc(C(=O)O)c1,train,8,0,1,515926 +neg,NEG-C015110,N#Cc1ccccc1S(=O)(=O)Nc1cc(F)c(F)cc1C(=O)O,train,8,0,1,80240 +neg,NEG-C015111,N#Cc1ccn2ncc(C(=O)O)c2c1,train,5,0,1,444002 +neg,NEG-C015112,N#Cc1ccnc(N2C(=O)CC[C@H]2C(=O)N(c2cncc(F)c2)[C@@H](C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)c1,train,8,0,1,397455 +neg,NEG-C015114,N#Cc1ccnc(OC2CCCN(C(=O)Nc3ccc(C(F)(F)F)cc3)C2)c1,train,8,0,1,243166 +neg,NEG-C015115,N#Cc1ccnc(OCC2CCCN(Cc3nnc4n3CCC4)C2)c1,train,5,0,1,226298 +neg,NEG-C015116,N#Cc1ccsc1C(=O)Nc1ccc2nc(-c3ccco3)[nH]c2c1,train,8,0,1,155761 +neg,NEG-C015118,N#Cc1cn(CC(=O)Nc2cccc(Cl)c2Cl)c2ccccc12,train,16,0,2,155911 +neg,NEG-C015120,N#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12,train,3,0,1,25685 +neg,NEG-C015122,N#Cc1cnc(NC[C@H]2CC[C@@H](c3nc(C4CC4)n[nH]3)O2)c(F)c1,train,8,0,1,130703 +neg,NEG-C015123,N#Cc1cnc(Nc2cc(NC[C@H]3CNCCO3)c(C(F)(F)F)cn2)cn1,train,5,0,1,126283 +neg,NEG-C015125,N#Cc1cnc2ccc(F)cc2c1N1CCC(C(=O)Nc2ccc(F)cc2)CC1,train,8,0,1,489032 +neg,NEG-C015126,N#Cc1cnc2cnc(NCc3cccnc3)cc2c1Nc1ccc(F)c(Cl)c1,train,5,0,1,485295 +neg,NEG-C015128,N#Cc1cncc(S(=O)(=O)NC(=O)C2CCCC2)c1,train,7,0,1,25569 +neg,NEG-C015129,N#Cc1cncnc1N1CCC([C@@H]2CC[C@H](C(=O)O)O2)CC1,train,8,0,1,100521 +neg,NEG-C015130,N#Cc1cnn(-c2ccccc2)c1NC(=O)CN1CCOCC1,train,6,0,1,131779 +neg,NEG-C015133,N#Cc1nc(-c2cccc3ccccc23)oc1NCc1ccc2c(c1)OCO2,train,1,0,1,328155 +neg,NEG-C015134,N#Cc1nc(-c2ccccc2Cl)oc1NC1CCCCC1,train,4,0,1,125461 +neg,NEG-C015135,N#Cc1nc(CNC(=O)c2ccccc2C(=O)NCc2ccccc2)oc1NCc1ccccc1,train,5,0,1,391018 +neg,NEG-C015136,N#Cc1nc(COc2ccccc2)oc1NCCCn1ccnc1,train,5,0,1,168881 +neg,NEG-C015137,N#Cc1nc(Cc2cccc3ccccc23)oc1NCC(c1ccccc1)N1CCOCC1,train,5,0,1,496719 +neg,NEG-C015138,N#Cc1nc(Cc2cccc3ccccc23)oc1NCc1ccc2c(c1)OCO2,train,4,0,1,347945 +neg,NEG-C015139,N#Cc1nc(Cc2ccccc2)oc1NCc1ccccc1Cl,train,3,0,1,199788 +neg,NEG-C015140,N#Cc1nc(F)c[nH]c1=O,train,11,0,1,427108 +neg,NEG-C015141,N#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1[S+]([O-])C(F)(F)F,train,16,0,1,34206 +neg,NEG-C015142,N#Cc1sccc1S(=O)(=O)NCCC(=O)O,train,8,0,1,558927 +neg,NEG-C015144,N=C(N)c1ccc(-c2cc3ccc(C(=N)N)cc3[nH]2)cc1,train,4,0,1,124584 +neg,NEG-C015148,N=C(N)c1ccc2nc(-c3ccc(-c4nc5ccc(C(=N)N)cc5[nH]4)[se]3)[nH]c2c1,train,5,0,1,275850 +neg,NEG-C015149,N=C1/C(=C\c2coc3ccccc3c2=O)C(=O)N=C2SC(c3ccncc3)=NN12,train,8,0,1,273482 +neg,NEG-C015152,NC(=NCCCCCCN=C(N)/N=C(\N)Nc1ccc(Cl)cc1)/N=C(\N)Nc1ccc(Cl)cc1,train,4,0,1,546351 +neg,NEG-C015153,NC(=NCc1ccccc1)NC(=O)c1nc(Cl)c(N)nc1N,train,5,0,1,41299 +neg,NEG-C015155,NC(=O)C(F)(F)C1(O)CN(C(=O)OCc2ccccc2)C1,train,8,0,1,41412 +neg,NEG-C015157,NC(=O)C(Sc1nc2c(cnn2-c2cccc(Cl)c2)c(=O)[nH]1)c1ccc(F)cc1,train,5,0,1,238850 +neg,NEG-C015158,NC(=O)C1(CNC(=O)C(F)(F)c2c(F)cccc2F)CCCC1,train,5,0,1,92737 +neg,NEG-C015159,NC(=O)C1(CNC(=O)c2cccc(NC(=O)c3ccc(F)cc3)c2)CCOCC1,train,8,0,1,312760 +neg,NEG-C015160,NC(=O)C1(CNc2cnc3cc(Cl)c(Cl)cc3n2)CCOCC1,train,5,0,1,91923 +neg,NEG-C015162,NC(=O)C1(NC(=O)CN2C(=O)C(F)(F)Oc3ccccc32)CCCC1,train,8,0,1,130080 +neg,NEG-C015163,NC(=O)C1(NC(=O)Cn2ccc3ccc(Cl)cc32)CCCCC1,train,5,0,1,178372 +neg,NEG-C015164,NC(=O)C1(NC(=O)c2cc(C3CC3)no2)CCCCC1,train,8,0,1,73608 +neg,NEG-C015166,NC(=O)C1(NC(=O)c2cnc3ccc(F)cc3c2)CCCCC1,train,8,0,1,170899 +neg,NEG-C015167,NC(=O)C1(NC(=O)c2cnn(-c3ccc(Cl)cc3)n2)CCCCC1,train,5,0,1,133529 +neg,NEG-C015168,NC(=O)C1(O)CCCN(CC(=O)Nc2ccccc2Cl)C1,train,8,0,1,70850 +neg,NEG-C015169,NC(=O)C1(O)CCN(C(=O)C2(Cc3ccccc3)CC2)CC1,train,5,0,1,186679 +neg,NEG-C015170,NC(=O)C1(O)CCN(C(=O)C2(c3ccc(F)cc3F)CCC2)CC1,train,8,0,1,178872 +neg,NEG-C015171,NC(=O)C1(O)CCN(C(=O)CCc2nc3ccccc3s2)CC1,train,8,0,1,138736 +neg,NEG-C015172,NC(=O)C1(O)CCN(C(=O)COc2ccccc2F)CC1,train,8,0,1,68420 +neg,NEG-C015173,NC(=O)C1(O)CCN(C(=O)c2cc(-c3cccs3)on2)CC1,train,5,0,1,64304 +neg,NEG-C015174,NC(=O)C1(O)CCN(C(=O)c2cc3c(F)cccc3[nH]2)CC1,train,8,0,1,92856 +neg,NEG-C015178,NC(=O)C1(O)CCN(c2ccnc(-c3ccccc3)n2)CC1,train,5,0,1,462634 +neg,NEG-C015180,NC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4C[C@H]3C[C@H]2CC1=O,train,5,0,1,244532 +neg,NEG-C015181,NC(=O)C1CCCC(NC(=O)c2ccc(OCC(=O)O)cc2)C1,train,8,0,1,142993 +neg,NEG-C015182,NC(=O)C1CCCCC1NC(=O)Cc1nsc2ccccc12,train,5,0,1,137869 +neg,NEG-C015183,NC(=O)C1CCCCN1C(=O)CCc1ccc2[nH]ccc2c1,train,5,0,1,182891 +neg,NEG-C015184,NC(=O)C1CCCN(C(=O)c2cc(C(F)(F)F)[nH]n2)C1,train,8,0,1,504414 +neg,NEG-C015185,NC(=O)C1CCCN(S(=O)(=O)c2ccc(C(=O)O)cc2Cl)C1,train,8,0,1,42924 +neg,NEG-C015187,NC(=O)C1CCCN(c2ccc(C(=O)Nc3ccc(N4CCN(C(=O)C5CC5)CC4)nc3)cc2)C1,train,5,0,1,388317 +neg,NEG-C015188,NC(=O)C1CCCN1C(=O)C(Cc1cnc[nH]1)NC(=O)C1CCC(=O)N1,train,8,0,1,464154 +neg,NEG-C015189,NC(=O)C1CCCN1C1CCN(C(=O)c2cc3c(Br)cccc3[nH]2)CC1,train,6,0,1,261127 +neg,NEG-C015190,NC(=O)C1CCCN1C1CCN(C(=O)c2cc3ccsc3[nH]2)CC1,train,5,0,1,188182 +neg,NEG-C015191,NC(=O)C1CCCc2c1[nH]c1ccc(Cl)cc21,train,5,0,1,39522 +neg,NEG-C015192,NC(=O)C1CCN(C(=O)CCC(=O)N2CCN(C(=O)c3c[nH]c4ccccc34)CC2)CC1,train,8,0,1,358994 +neg,NEG-C015193,NC(=O)C1CCN(C(=O)CSc2nnc(N)s2)CC1,train,8,0,1,503135 +neg,NEG-C015194,NC(=O)C1CCN(C(=O)Cc2csc(NC(=O)Nc3ccc(Cl)cc3)n2)CC1,train,5,0,1,216265 +neg,NEG-C015195,NC(=O)C1CCN(C(=O)c2cc(-c3cccs3)[nH]n2)C1,train,8,0,1,42358 +neg,NEG-C015197,NC(=O)C1CCN(C(=O)c2ccccc2-c2ccccc2C(=O)O)CC1,train,5,0,1,282585 +neg,NEG-C015199,NC(=O)C1CCN(C2CC(=O)N(c3cccc(F)c3)C2=O)CC1,train,5,0,1,517679 +neg,NEG-C015200,NC(=O)C1CCN(CC(=O)Nc2ccc(Br)cc2)CC1,train,5,0,1,70614 +neg,NEG-C015202,NC(=O)C1CCN(c2ccccc2NC(=O)C2Cc3cc(F)ccc3O2)CC1,train,5,0,1,312706 +neg,NEG-C015203,NC(=O)C1CCS(=O)(=O)C12CN(C(=O)c1ccc(Cl)c(O)c1)C2,train,5,0,1,63013 +neg,NEG-C015205,NC(=O)C1CN(C(=O)Nc2ccc(N3CCOCC3)nc2)CCO1,train,8,0,1,460146 +neg,NEG-C015206,NC(=O)CC(Nc1nc(C(F)(F)F)nc2ccccc12)C(=O)O,train,5,0,1,36775 +neg,NEG-C015211,NC(=O)CC[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,train,5,0,1,460304 +neg,NEG-C015213,NC(=O)CN1C(=O)C(=O)C(=C(O)c2ccccc2)C1c1ccccc1F,train,8,0,1,240086 +neg,NEG-C015214,NC(=O)CNCCS(=O)(=O)O,train,5,0,1,424552 +neg,NEG-C015216,NC(=O)COc1ccc(C(=O)NCc2ccnc(-n3ccnc3)c2)cc1,train,8,0,1,207958 +neg,NEG-C015217,NC(=O)COc1ccc(NC(=O)c2cc(C3CC3)[nH]c(=O)c2)cc1,train,8,0,1,168055 +neg,NEG-C015220,NC(=O)CSc1nnc(CN2c3ccccc3Sc3ccccc32)o1,train,5,0,1,465936 +neg,NEG-C015222,NC(=O)C[C@H](NC(=O)c1cn[nH]c1-c1ccccc1Cl)c1ccccc1,train,8,0,1,532896 +neg,NEG-C015223,NC(=O)C[C@H](NS(=O)(=O)c1cc2cc(F)ccc2s1)C(=O)O,train,8,0,1,22536 +neg,NEG-C015224,NC(=O)C[C@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)O,train,8,0,1,45787 +neg,NEG-C015225,NC(=O)C[C@H](Nc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)c1ccccc1,train,8,0,1,278512 +neg,NEG-C015227,NC(=O)Cn1c(CNC(=O)c2ccccc2)nc2ccccc21,train,8,0,1,466983 +neg,NEG-C015228,NC(=O)Cn1cnc2c(-c3ccc(F)cc3)nsc2c1=O,train,5,0,1,508739 +neg,NEG-C015231,NC(=O)N1CCc2cc(NC(=O)c3cc(N4CCNC4=O)ccc3Cl)ccc21,train,5,0,1,533227 +neg,NEG-C015232,NC(=O)N1CCc2cc(NC(=O)c3ccccc3Cn3cncn3)ccc21,train,7,0,1,247541 +neg,NEG-C015234,NC(=O)NC(=O)c1cccc(NC(=O)CN2CCCNC2=O)c1,train,5,0,1,454550 +neg,NEG-C015235,NC(=O)NC(CC(=O)O)C(=O)O,train,5,0,1,427798 +neg,NEG-C015236,NC(=O)NC(Cc1ccccc1)C(=O)NCC1CN2CCCC2CO1,train,4,0,1,235244 +neg,NEG-C015237,NC(=O)NC(NC(N)=O)C(=O)O,train,4,0,1,424862 +neg,NEG-C015239,NC(=O)NC1NC(=O)NC1=O,train,13,0,1,424714 +neg,NEG-C015240,NC(=O)NCCC(=O)O,train,4,0,1,424834 +neg,NEG-C015241,NC(=O)NCCCC(NC(=O)Cc1ccccc1)C(=O)O,train,8,0,1,455010 +neg,NEG-C015242,NC(=O)NCCCC[C@H](N)C(=O)O,train,8,0,1,432019 +neg,NEG-C015243,NC(=O)NCCC[C@@H](NC(=O)CCn1ccc2c(Br)cccc21)C(=O)O,train,5,0,1,182019 +neg,NEG-C015246,NC(=O)NCCC[C@@H](NC(=O)Cc1csc(-c2ccccc2F)n1)C(=O)O,train,8,0,1,175065 +neg,NEG-C015251,NC(=O)NCCC[C@@H](NC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12)C(=O)O,train,5,0,1,332482 +neg,NEG-C015252,NC(=O)NCCC[C@@H](NC(=O)c1cc(-c2ccc(F)cc2)nc2ccccc12)C(=O)O,train,5,0,1,332693 +neg,NEG-C015253,NC(=O)NCCC[C@H](N)C(=O)O,train,4,0,1,428986 +neg,NEG-C015255,NC(=O)NCCC[C@H](NC(=O)Cn1c(=O)[nH]c2ccccc2c1=O)C(=O)O,train,8,0,1,140369 +neg,NEG-C015256,NC(=O)NCc1ccc(C(=O)NCC2CC(=O)N(Cc3ccccc3)C2)cc1,train,5,0,1,318301 +neg,NEG-C015257,NC(=O)NS(=O)(=O)c1ccc(N)cc1,train,4,0,1,434423 +neg,NEG-C015258,NC(=O)N[C@@H](CCC(=O)O)C(=O)O,train,10,0,1,428519 +neg,NEG-C015259,NC(=O)Nc1cc(-c2cccc(F)c2)sc1C(=O)N[C@H]1CCCNC1,train,5,0,1,174967 +neg,NEG-C015260,NC(=O)Nc1ccc(CNC(=O)c2ccccc2-c2ncc(-c3ccc(F)cc3)o2)cc1,train,8,0,1,361957 +neg,NEG-C015263,NC(=O)[C@@H]1CCCC[C@@H]1C(=O)Nc1ccc(Cl)c(Cl)c1,train,5,0,1,65137 +neg,NEG-C015264,NC(=O)[C@@H]1CCCN1C(=O)Cc1coc2c(Cl)c(Cl)ccc12,train,3,0,1,86753 +neg,NEG-C015267,NC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O,train,26,0,1,431382 +neg,NEG-C015268,NC(=O)[C@@H]1CSSCCC(=O)N[C@@H](CCCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=O)N1,train,4,0,1,415399 +neg,NEG-C015270,NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1cccc(-n2nnnc2N)c1,train,5,0,1,528887 +neg,NEG-C015271,NC(=O)[C@H](CCCN=C(N)CCl)NC(=O)c1ccccc1,train,4,0,1,72984 +neg,NEG-C015273,NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)C12CC3CC(CC(C3)C1)C2,train,7,0,1,389582 +neg,NEG-C015274,NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1,train,5,0,1,498579 +neg,NEG-C015276,NC(=O)[C@H]1CCCc2c1[nH]c1ccc(Cl)cc21,train,5,0,1,39527 +neg,NEG-C015277,NC(=O)[C@](O)(CNc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F)C(F)(F)F,train,8,0,1,303489 +neg,NEG-C015278,NC(=O)c1c(NC(=O)C2CCCCC2)sc2c1CCN(Cc1ccccc1)C2,train,8,0,1,342030 +neg,NEG-C015279,NC(=O)c1c(NC(=O)C2CCCN(C(=O)c3cc(F)cc(F)c3)C2)sc2c1CCCC2,train,4,0,1,335546 +neg,NEG-C015280,NC(=O)c1c(NC(=O)CCC2CCCC2)sc2c1CCCC2,train,5,0,1,192365 +neg,NEG-C015281,NC(=O)c1c(NC(=O)CN2CCOCC2)sc2c1CCCC2,train,5,0,1,108773 +neg,NEG-C015282,NC(=O)c1c(NC(=O)Cc2ccc(F)cc2)sc2c1CCCC2,train,5,0,1,523048 +neg,NEG-C015283,NC(=O)c1c(NC(=O)NC2CCCCC2)sc2c1CCCC2,train,8,0,1,150501 +neg,NEG-C015284,NC(=O)c1c[nH]c(Cc2ccccc2)cc1=O,train,5,0,1,38582 +neg,NEG-C015285,NC(=O)c1cc(C2CCCN(C(=O)c3ccc(N4CCCCCC4)nc3)C2)[nH]n1,train,6,0,1,324537 +neg,NEG-C015286,NC(=O)c1cc(NC(=O)N2CCCCCC2c2noc(-c3ccccc3)n2)ccc1F,train,3,0,1,333822 +neg,NEG-C015288,NC(=O)c1cc(NC(=O)NC2(Cc3ccccc3)CC2)ccc1F,train,8,0,1,209474 +neg,NEG-C015291,NC(=O)c1cc(Oc2ccc(Br)cc2)nc2ccccc12,train,4,0,1,116179 +neg,NEG-C015296,NC(=O)c1ccc(-c2nc(-c3ccc4c(c3)OCO4)c(-c3ccccn3)[nH]2)cc1,train,5,0,1,328415 +neg,NEG-C015297,NC(=O)c1ccc(C(=O)N2CCC(CCC(=O)O)CC2)nc1,train,8,0,1,103231 +neg,NEG-C015298,NC(=O)c1ccc(C(=O)N2CCC(c3ncc[nH]3)CC2)s1,train,5,0,1,67024 +neg,NEG-C015299,NC(=O)c1ccc(C(=O)N2CCCC(Cn3ccnn3)C2)nc1,train,3,0,1,513939 +neg,NEG-C015300,NC(=O)c1ccc(C(=O)N2CCCC(c3ncc[nH]3)C2)cn1,train,5,0,1,97316 +neg,NEG-C015302,NC(=O)c1ccc(C(=O)Nc2cnn(CCN3CCOCC3)c2)nc1,train,5,0,1,144374 +neg,NEG-C015303,NC(=O)c1ccc(F)c(NC(=O)NCC2(N3CCOCC3)CCCCC2)c1,train,5,0,1,269998 +neg,NEG-C015304,NC(=O)c1ccc(I)c([N+](=O)[O-])c1,train,5,0,1,432487 +neg,NEG-C015306,NC(=O)c1ccc(NC(=O)C2Cc3ccccc3CN2)cc1,train,5,0,1,167169 +neg,NEG-C015314,NC(=O)c1cccc(C(=O)NC(C(N)=O)c2ccccc2)n1,train,8,0,1,456663 +neg,NEG-C015315,NC(=O)c1cccc(C(=O)NCCCC(=O)O)c1,train,10,0,1,26740 +neg,NEG-C015316,NC(=O)c1cccc(CCNC(=O)c2ccc3nccnc3c2)c1,train,8,0,1,204550 +neg,NEG-C015320,NC(=O)c1cccc(Oc2ccc(NC(=O)C34CC5CC(CC(O)(C5)C3)C4)cc2)c1,train,6,0,1,367154 +neg,NEG-C015322,NC(=O)c1cccc2[nH]c(-c3ccc([C@@H]4CCCN4)cc3F)nc12,train,4,0,1,206489 +neg,NEG-C015323,NC(=O)c1cccc2c1CCCN2C(=O)C1CCC(F)(F)CC1,train,2,0,1,178828 +neg,NEG-C015324,NC(=O)c1ccccc1CCC(=O)N1Cc2ccc(O)cc2C2(CC2)C1,train,8,0,1,313104 +neg,NEG-C015325,NC(=O)c1ccccc1NC(=O)C1(c2ccccc2)CCCC1,train,4,0,1,252218 +neg,NEG-C015326,NC(=O)c1ccccc1NC(=O)CCCCC(=O)Nc1ccccc1C(N)=O,train,8,0,1,483510 +neg,NEG-C015327,NC(=O)c1ccccc1NC(=O)c1cccc2c(Cl)cccc12,train,5,0,1,198806 +neg,NEG-C015328,NC(=O)c1ccccc1NC(=O)c1ccccc1CCc1ccccc1,train,5,0,1,331382 +neg,NEG-C015330,NC(=O)c1ccccc1Nc1ccnc(Nc2cccc(O)c2)n1,train,5,0,1,162748 +neg,NEG-C015331,NC(=O)c1ccccc1Oc1ccc(NC(=O)NC(CCO)C2CCOCC2)cc1,train,5,0,1,546158 +neg,NEG-C015333,NC(=O)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12,train,4,0,1,27997 +neg,NEG-C015335,NC(=O)c1cnc(NCCc2ccc(O)c(Cl)c2)nc1NCc1ccccc1,train,5,0,1,281487 +neg,NEG-C015337,NC(=O)c1n[nH]c([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1O,train,5,0,1,441858 +neg,NEG-C015338,NC(=O)c1n[nH]nc1NC(=O)CCC1CCCC1,train,5,0,1,18027 +neg,NEG-C015340,NC(=O)c1nc(Nc2ccccc2)sc1NC(=O)C1CCCCC1,train,5,0,1,524902 +neg,NEG-C015341,NC(=O)c1nccnc1C(=O)Nc1cccc(-c2ncco2)c1,train,5,0,1,82919 +neg,NEG-C015342,NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1N,train,5,0,1,442569 +neg,NEG-C015345,NC(=O)c1noc([C@H](CCCC2CCCCC2)CC(=O)NO)n1,train,4,0,1,460453 +neg,NEG-C015347,NC(=O)c1sc2nsc(SCc3ccc(Cl)cc3)c2c1N,train,5,0,1,35893 +neg,NEG-C015349,NC(=S)Nn1c(CCC(=O)O)ccc1-c1ccc(Br)cc1,train,5,0,1,60100 +neg,NEG-C015351,NC(=S)n1[nH]c(-c2ccc([N+](=O)[O-])cc2)c(N=Nc2cccc(Cl)c2)c1=O,train,8,0,1,116413 +neg,NEG-C015352,NC(C(=O)Nc1ccc2c(c1)OCC(=O)N2)C1CCOCC1,train,5,0,1,103239 +neg,NEG-C015354,NC(C(=O)O)C(O)c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1,train,8,0,1,353012 +neg,NEG-C015355,NC(C(=O)O)c1ccc(C(F)(F)F)cc1,train,1,0,1,559900 +neg,NEG-C015357,NC(CC(F)F)C(=O)Nc1ccc(C2CC(=O)NC(=O)N2)cc1,train,7,0,1,65670 +neg,NEG-C015358,NC(CCC(=O)O)C(=O)O,train,4,0,1,427895 +neg,NEG-C015359,NC(CCCC(N)C(=O)O)C(=O)O,train,5,0,1,431947 +neg,NEG-C015360,NC(CCSSCCC(N)C(=O)O)C(=O)O,train,5,0,1,436401 +neg,NEG-C015362,NC(CNC(=O)c1c[nH]cc1-c1ccc(F)cc1)C1CC1,train,7,0,1,134146 +neg,NEG-C015363,NC(CNC(=O)c1cc2ccc(O)cc2oc1=O)C(=O)O,train,8,0,1,38754 +neg,NEG-C015364,NC(CO)C(=O)NNCc1ccc(O)c(O)c1O,train,5,0,1,5016 +neg,NEG-C015366,NC(Cc1[nH]nc2ccccc12)C(=O)NCc1cccc2c1CCCN2,train,5,0,1,290135 +neg,NEG-C015368,NC(Cc1c[nH]c2ccc(O)cc12)C(=O)O,train,10,0,1,13458 +neg,NEG-C015369,NC(Cc1c[nH]c2ccccc12)C(=O)O,train,5,0,1,13062 +neg,NEG-C015371,NC(Cc1ccc(O)c(O)c1)C(=O)O,train,5,0,1,440726 +neg,NEG-C015372,NC(N)=NC(=O)c1nc(Cl)c(N)nc1N,train,15,0,1,430305 +neg,NEG-C015374,NC(N)=NCCCC[C@H](N)C(=O)O,train,16,0,1,432072 +neg,NEG-C015376,NC(N)=NCCC[C@H](N)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)O,train,5,0,1,465392 +neg,NEG-C015377,NC(N)=NCCC[C@H](N)C(=O)O,train,4,0,1,557514 +neg,NEG-C015379,NC(N)=NCCC[C@H](NC(=O)COCC(c1ccccc1)c1ccccc1)C(=O)O,train,8,0,1,343479 +neg,NEG-C015380,NC(N)=NCCC[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)Nc1ccc2ccccc2c1,train,5,0,1,380204 +neg,NEG-C015382,NC(N)=NCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CCC(=O)c1ccccc1)C(=O)NCC1CCCCC1,train,4,0,1,413284 +neg,NEG-C015384,NC(N)=NCCC[C@H](NC(=O)c1ccccc1)C(=O)O,train,4,0,1,49452 +neg,NEG-C015385,NC(N)=NCCC[C@H](NC(=O)c1sccc1NS(=O)(=O)c1cccc2nsnc12)C(=O)O,train,5,0,1,177873 +neg,NEG-C015386,NC(N)=NOCC[C@H](N)C(=O)O,train,5,0,1,500622 +neg,NEG-C015388,NC(N)=Nc1ccc(C(=O)Oc2ccc(CC(=O)O)cc2)cc1,train,5,0,1,124362 +neg,NEG-C015389,NC(N)=Nc1nc(CSCCC(N)=NS(N)(=O)=O)cs1,train,10,0,1,436248 +neg,NEG-C015390,NC(N)=Nc1nc(CSCCN=CNS(=O)(=O)c2ccc(Br)cc2)cs1,train,5,0,1,67930 +neg,NEG-C015391,NC1(C(=O)N[C@@H](CCO)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1,train,5,0,1,542709 +neg,NEG-C015392,NC1(C(=O)Nc2ccc(Oc3ccc(C(F)(F)F)cn3)c(F)c2)CC1,train,8,0,1,119104 +neg,NEG-C015393,NC1(C(=O)Nc2ccc3nc(-c4ccccn4)[nH]c3c2)CCOCC1,train,4,0,1,214917 +neg,NEG-C015394,NC1=C(c2nc(=O)c3ccccc3[nH]2)C(=O)CN1c1ccc(Cl)cc1,train,5,0,1,198857 +neg,NEG-C015395,NC1=NC(=O)/C(=C/c2ccc(O)cc2)S1,train,5,0,1,8340 +neg,NEG-C015396,NC1=NC(=O)C2C(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)=CN=C2N1,train,5,0,1,539108 +neg,NEG-C015398,NC1=NC(=O)[C@@H](Cc2c[nH]c3ccccc23)O1,train,5,0,1,22673 +neg,NEG-C015399,NC1=NC(c2cn[nH]c2-c2ccccc2)n2c(nc3ccccc32)N1,train,13,0,2,202567 +neg,NEG-C015401,NC1CCCC(C(=O)Nc2ccc3nc(N4CCOCC4)sc3c2)C1,train,5,0,1,231495 +neg,NEG-C015402,NCC(=O)N1CCC[C@H]1C(=O)Nc1ccc([N+](=O)[O-])cc1,train,5,0,1,46126 +neg,NEG-C015403,NCC(=O)N1CCC[C@H]1C(=O)O,train,1,0,1,431722 +neg,NEG-C015405,NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)O,train,5,0,1,502545 +neg,NEG-C015406,NCC(=O)NCC(=O)O,train,3,0,1,424830 +neg,NEG-C015407,NCC(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,train,5,0,1,30708 +neg,NEG-C015411,NCC(O)c1ccc(O)c(O)c1,train,5,0,1,435608 +neg,NEG-C015412,NCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O,train,5,0,1,502501 +neg,NEG-C015414,NCCC(O)(P(=O)(O)O)P(=O)(O)O,train,5,0,1,419349 +neg,NEG-C015416,NCCCC(N)(C(=O)O)C(F)F,train,9,0,1,428777 +neg,NEG-C015418,NCCCCCC(O)(P(=O)(O)O)P(=O)(O)O,train,5,0,1,500913 +neg,NEG-C015420,NCCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O,train,8,0,1,396581 +neg,NEG-C015422,NCCCC[C@H](NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)O,train,5,0,1,34189 +neg,NEG-C015423,NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O,train,4,0,1,420167 +neg,NEG-C015424,NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCCN)C(=O)O,train,5,0,1,361017 +neg,NEG-C015425,NCCCC[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CN)C(=O)O,train,5,0,1,511661 +neg,NEG-C015426,NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O,train,16,0,1,326469 +neg,NEG-C015427,NCCCN(CCCCNCCCNC(=O)CCc1ccc(O)c(O)c1)C(=O)CCc1ccc(O)c(O)c1,train,4,0,1,401135 +neg,NEG-C015429,NCCCOc1cc2ccccc2cc1C(=O)NCCOc1cc2ccccc2cc1C(=O)Nc1ccc(Cl)cc1O,train,8,0,1,412310 +neg,NEG-C015430,NCCC[C@](N)(C(=O)O)C(F)F,train,5,0,1,428782 +neg,NEG-C015431,NCCNS(=O)(=O)c1ccc(Cl)c2ccncc12,train,5,0,1,504227 +neg,NEG-C015433,NCCNc1ncc(C(N)=O)c(Nc2cccc(C(F)(F)F)c2)n1,train,5,0,1,63696 +neg,NEG-C015436,NCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21,train,2,0,1,477459 +neg,NEG-C015437,NCCOc1ccc(NC(=O)C2CCC(=O)NC2)cc1,train,5,0,1,73585 +neg,NEG-C015438,NCCP(=O)(O)O,train,5,0,1,404861 +neg,NEG-C015439,NCCS(=O)(=O)O,train,8,0,1,404843 +neg,NEG-C015441,NC[C@@H](C(=O)Nc1ccc2cnccc2c1)c1ccc(CO)cc1,train,5,0,1,249101 +neg,NEG-C015443,NC[C@H](O)c1ccc(O)c(O)c1,train,4,0,1,435653 +neg,NEG-C015445,NC[C@H]1O[C@H](O[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1O,train,4,0,1,197949 +neg,NEG-C015446,NCc1ccc(OCCCc2sc(-c3ccc4c(c3)/C(=N/Nc3nc5ccccc5s3)CCC4)nc2C(=O)O)cc1,train,5,0,1,408540 +neg,NEG-C015447,NCc1ccccc1CC(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3CC(=O)O)CS[C@H]12,train,13,0,1,482984 +neg,NEG-C015449,NS(=O)(=O)C1CCN(C(=O)c2ccc(C(=O)NC3CC3)cc2)C1,train,5,0,1,103391 +neg,NEG-C015450,NS(=O)(=O)CC1CCCN(C(=O)c2cc3ccccc3[nH]2)C1,train,5,0,1,459135 +neg,NEG-C015451,NS(=O)(=O)CC1CCCN(C(=O)c2cc3nc[nH]c3cc2F)C1,train,7,0,1,68549 +neg,NEG-C015452,NS(=O)(=O)CC1CCCN(c2nc(C3CC3)ns2)C1,train,8,0,1,18497 +neg,NEG-C015453,NS(=O)(=O)CC1CCCN1C(=O)NC1C2Cc3ccccc3C21,train,8,0,1,145674 +neg,NEG-C015454,NS(=O)(=O)CCc1cn(-c2cccc3c2CCCC3)nn1,train,5,0,1,72095 +neg,NEG-C015455,NS(=O)(=O)CCc1cn(-c2ccccc2C(F)(F)F)nn1,train,5,0,1,11408 +neg,NEG-C015456,NS(=O)(=O)CCc1cn(Cc2ccc(F)c(Cl)c2)nn1,train,8,0,1,12498 +neg,NEG-C015457,NS(=O)(=O)Cc1ccc(C(=O)Nc2cc(-c3cc(F)cc(F)c3)[nH]n2)cc1,train,8,0,1,521896 +neg,NEG-C015458,NS(=O)(=O)Cc1cccc(C(=O)NC2CC23CCCCC3)c1,train,8,0,1,148366 +neg,NEG-C015460,NS(=O)(=O)N1CCC(C(=O)NC2CCC(CO)CC2)CC1,train,8,0,1,53814 +neg,NEG-C015461,NS(=O)(=O)N1CCC(C(=O)NCc2cccc3ccccc23)CC1,train,8,0,1,183578 +neg,NEG-C015463,NS(=O)(=O)NCC1CCCN(c2nc3ccccc3s2)C1,train,8,0,1,49336 +neg,NEG-C015464,NS(=O)(=O)NCCNc1nonc1C(=Nc1ccc(F)c(Br)c1)NO,train,8,0,1,13874 +neg,NEG-C015465,NS(=O)(=O)OC[C@@H]1C[C@@H](n2ccc3c(N[C@H]4CCc5ccccc54)ncnc32)C[C@@H]1O,train,16,0,1,320713 +neg,NEG-C015466,NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(-c4cccc(SC(F)(F)F)c4)nn23)[C@H](O)[C@@H]1O,train,8,0,1,533926 +neg,NEG-C015467,NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2ccn(Cc3cccc(Br)c3)n2)C[C@@H]1O,train,5,0,1,487213 +neg,NEG-C015468,NS(=O)(=O)c1cc(-c2nn[nH]n2)c(NCc2cccs2)cc1Cl,train,5,0,1,22398 +neg,NEG-C015469,NS(=O)(=O)c1cc(C(=O)N2CCCCC2Cc2ccc(F)cc2)ccc1F,train,8,0,1,479414 +neg,NEG-C015470,NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl,train,18,0,1,22357 +neg,NEG-C015471,NS(=O)(=O)c1cc(C(=O)OCCNC(=O)c2ccccc2)c(Cl)cc1Cl,train,5,0,1,461403 +neg,NEG-C015473,NS(=O)(=O)c1cc(Cl)c(Cl)c(S(N)(=O)=O)c1,train,13,0,1,429709 +neg,NEG-C015475,NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NC(Cc1ccccc1)NS2(=O)=O,train,8,0,1,87530 +neg,NEG-C015478,NS(=O)(=O)c1cc2c(cc1Cl)NC(CSCc1ccccc1)=NS2(=O)=O,train,16,0,1,86925 +neg,NEG-C015480,NS(=O)(=O)c1ccc(-c2noc(-c3ccc(C(F)(F)F)cc3)n2)cc1,train,8,0,1,81116 +neg,NEG-C015482,NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(Cl)cc2)cc1,train,8,0,1,116296 +neg,NEG-C015483,NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(F)cc2)cc1,train,5,0,1,116532 +neg,NEG-C015485,NS(=O)(=O)c1ccc(C(=O)O)cc1,train,10,0,1,501406 +neg,NEG-C015486,NS(=O)(=O)c1ccc(CC(=O)NC2(C(F)(F)F)CC2)s1,train,8,0,1,1291 +neg,NEG-C015487,NS(=O)(=O)c1ccc(CCNC(=O)C(Sc2ccccc2)c2ccccc2)cc1,train,8,0,1,545205 +neg,NEG-C015488,NS(=O)(=O)c1ccc(CCNC(=O)c2ccnc(C(=O)O)c2)cc1,train,8,0,1,90956 +neg,NEG-C015489,NS(=O)(=O)c1ccc(CNC(=O)c2ccccc2-c2ncc(-c3ccccc3)o2)s1,train,8,0,1,304356 +neg,NEG-C015490,NS(=O)(=O)c1ccc(CNC(=O)c2ccccc2Cl)cc1,train,8,0,1,58891 +neg,NEG-C015491,NS(=O)(=O)c1ccc(Cc2c(-c3cccc(-c4ccccc4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1,train,8,0,1,405290 +neg,NEG-C015492,NS(=O)(=O)c1ccc(N2CCCC(OCC(F)(F)F)C2)c(C(=O)O)c1,train,5,0,1,510217 +neg,NEG-C015493,NS(=O)(=O)c1ccc(N2CCCCS2(=O)=O)cc1,train,13,0,1,4541 +neg,NEG-C015494,NS(=O)(=O)c1ccc(NC(=O)CSc2nnc3ccc4ccccc4n23)cc1,train,8,0,1,202477 +neg,NEG-C015496,NS(=O)(=O)c1ccc(NC(=S)N2CCN(C/C=C/c3ccccc3)CC2)cc1,train,5,0,1,293223 +neg,NEG-C015497,NS(=O)(=O)c1ccc(NC(=S)N2CCOCC2)cc1,train,13,0,1,16474 +neg,NEG-C015500,NS(=O)(=O)c1ccc(Nc2cc(=O)oc3ccccc23)cc1,train,7,0,1,84140 +neg,NEG-C015501,NS(=O)(=O)c1ccc(Nc2nc(-c3cccc(-c4ccccc4)c3)c3[nH]cnc3n2)cc1,train,6,0,1,348287 +neg,NEG-C015502,NS(=O)(=O)c1ccc(S(=O)(=O)Nc2cccc3c(Cl)c[nH]c23)cc1,train,5,0,1,57393 +neg,NEG-C015503,NS(=O)(=O)c1cccc(CNC(=O)NCc2cn(Cc3ccccc3)nc2-c2ccccc2)c1,train,5,0,1,376850 +neg,NEG-C015504,NS(=O)(=O)c1cccc(NC(=O)C2C3Cc4c(Br)cccc4C32)c1,train,8,0,1,160921 +neg,NEG-C015505,NS(=O)(=O)c1cccc2c1c([N+](=O)[O-])cc1[nH]c(=O)c(=O)[nH]c12,train,5,0,1,34848 +neg,NEG-C015506,NS(=O)(=O)c1ccccc1CNC(=O)C(O)C1CCCCC1,train,8,0,1,110580 +neg,NEG-C015507,NS(=O)(=O)c1cccnc1NCC1(c2ccccc2)CCC1,train,4,0,1,137884 +neg,NEG-C015508,NS(=O)(=O)c1cccnc1Nc1cccc(Cl)c1Cl,train,8,0,1,20405 +neg,NEG-C015509,NS(=O)(=O)c1cnc(NC2CCCC(O)C2)s1,train,5,0,1,502531 +neg,NEG-C015510,NS(=O)(=O)c1cnccc1Nc1ccc(Cl)c(Cl)c1,train,6,0,1,20413 +neg,NEG-C015513,N[C@@H](CC(=O)NCC(=O)NC1CC1)Cc1cc(F)c(F)cc1F,train,5,0,1,98626 +neg,NEG-C015514,N[C@@H](CC(=O)Nc1ccc(Oc2cc(F)c(F)cc2Br)cc1)C(=O)O,train,8,0,1,118218 +neg,NEG-C015515,N[C@@H](CC(=O)O)C(=O)O,train,17,0,1,424777 +neg,NEG-C015516,N[C@@H](CC(=O)O)Cn1nnc(-c2ccc(Oc3ncc(Cl)cc3F)cc2)n1,train,3,0,1,119916 +neg,NEG-C015517,N[C@@H](CCC(=O)NCC(=O)O)C(=O)O,train,5,0,1,431741 +neg,NEG-C015518,N[C@@H](CCC(=O)N[C@@H](CSCc1ccc(O)cc1)C(=O)NCC(=O)O)C(=O)O,train,8,0,1,190670 +neg,NEG-C015519,N[C@@H](CCC(=O)N[C@@H](CSCc1ccccc1)C(=O)N[C@@H](C(=O)O)c1ccccc1)C(=O)O,train,5,0,1,357009 +neg,NEG-C015520,N[C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)O,train,8,0,1,301918 +neg,NEG-C015523,N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,train,5,0,1,139492 +neg,NEG-C015525,N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(=O)O,train,8,0,1,155036 +neg,NEG-C015527,N[C@@H](CCSSCC[C@H](N)C(=O)O)C(=O)O,train,5,0,1,436406 +neg,NEG-C015528,N[C@@H](CNC(=O)C(=O)O)C(=O)O,train,5,0,1,427803 +neg,NEG-C015529,N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O,train,5,0,1,442559 +neg,NEG-C015530,N[C@@H](CS(=O)(=O)O)C(=O)O,train,7,0,1,419397 +neg,NEG-C015532,N[C@@H](Cc1c[nH]c2cc(Br)ccc12)C(=O)O,train,5,0,1,504069 +neg,NEG-C015533,N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O,train,10,0,1,13463 +neg,NEG-C015534,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,train,5,0,1,13087 +neg,NEG-C015535,N[C@@H](Cc1cc(CP(=O)(O)O)cc(-c2ccccc2Cl)c1)C(=O)O,train,13,0,1,129967 +neg,NEG-C015536,N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O,train,13,0,1,560019 +neg,NEG-C015537,N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O,train,22,0,1,82727 +neg,NEG-C015539,N[C@@H](Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1)C(=O)O,train,5,0,1,456234 +neg,NEG-C015540,N[C@@H](Cc1ccc(O)c(-c2cc(C[C@H](N)C(=O)O)ccc2O)c1)C(=O)O,train,8,0,1,218104 +neg,NEG-C015541,N[C@@H](Cc1ccc(O)c(Cl)c1)C(=O)O,train,5,0,1,558976 +neg,NEG-C015542,N[C@@H](Cc1ccc(O)c(I)c1)C(=O)O,train,4,0,1,439445 +neg,NEG-C015543,N[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O,train,5,0,1,439579 +neg,NEG-C015547,N[C@@H]1CCCN(c2c(/C=C3\SC(=O)NC3=O)cccc2-c2ccccc2)C1,train,8,0,1,311150 +neg,NEG-C015550,N[C@H](C(=O)O)[C@H](OCc1ccccc1)C(=O)O,train,4,0,1,15308 +neg,NEG-C015551,N[C@H](CC(=O)O)C(=O)O,train,4,0,1,424787 +neg,NEG-C015553,N[C@H](CO)Cc1cnc[nH]1,train,3,0,1,428643 +neg,NEG-C015554,N[C@H](Cc1c[nH]c2ccccc12)C(=O)N/N=C/c1ccc2nccnc2c1,train,5,0,1,278491 +neg,NEG-C015555,N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCCC(O)C1,train,5,0,1,145301 +neg,NEG-C015556,N[C@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O,train,5,0,1,82785 +neg,NEG-C015558,N[C@H]1CCCCNc2nc(ncc2C(=O)NCc2ccc(F)cc2)NCCCCCCNC1=O,train,4,0,1,371972 +neg,NEG-C015559,N[C@H]1CCN(C(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C1,train,5,0,1,65733 +neg,NEG-C015563,N[C@]1(C(=O)O)CC[C@H](C(=O)O)C1,train,5,0,1,431654 +neg,NEG-C015564,Nc1[nH]c(=O)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,train,5,0,1,3613 +neg,NEG-C015566,Nc1[nH]nc2nc(-c3ccc(NS(=O)(=O)c4cc(Cl)ccc4F)cc3)cnc12,train,8,0,1,156478 +neg,NEG-C015567,Nc1[nH]ncc1-c1cc(Cl)ccc1Oc1cc(F)c(S(=O)(=O)Nc2cscn2)cc1Cl,train,5,0,1,198229 +neg,NEG-C015568,Nc1c(-c2ccc(Br)cc2)nnn1-c1ccccc1,train,4,0,1,55936 +neg,NEG-C015569,Nc1c(-c2ccc(C3CCC(CC(=O)O)CC3)cc2)cnc2ccnn12,train,5,0,1,287627 +neg,NEG-C015570,Nc1c(-c2ccc(Cl)cc2)cnn1-c1ccc(C(=O)O)cc1,train,10,0,1,116971 +neg,NEG-C015571,Nc1c(-c2ccccc2)nsc1C(=O)O,train,5,0,1,8270 +neg,NEG-C015572,Nc1c(-c2nnnn2-c2ccc(F)cc2)cnc2ccccc12,train,5,0,1,116594 +neg,NEG-C015573,Nc1c(C(=O)N/N=C/c2cccnc2)cnn1-c1ccccc1,train,5,0,1,461627 +neg,NEG-C015574,Nc1c(C(=O)N2CCN(C3c4ccccc4-c4ccccc43)CC2)[nH]c(=O)[nH]c1=O,train,5,0,1,333051 +neg,NEG-C015578,Nc1c(C(=O)NCc2ccco2)c2nc3ccccc3nc2n1CCN1CCOCC1,train,8,0,1,338546 +neg,NEG-C015581,Nc1c(C(=O)Nc2ccccc2Nc2ccccc2)[nH]c(=O)[nH]c1=O,train,5,0,1,162800 +neg,NEG-C015582,Nc1c(C(=O)O)ccnc1-c1ccccc1,train,8,0,1,505115 +neg,NEG-C015583,Nc1c(C(=O)O)cnc2ccccc12,train,5,0,1,7997 +neg,NEG-C015584,Nc1c(CC(=O)O)cccc1C(=O)c1ccc(Br)cc1,train,15,0,1,83043 +neg,NEG-C015585,Nc1c(CC(=O)O)cccc1C(=O)c1ccccc1,train,5,0,1,86378 +neg,NEG-C015586,Nc1c(Cc2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c(=O)[nH]c(=O)n1Cc1ccccc1,train,5,0,1,351586 +neg,NEG-C015587,Nc1c(O)cccc1C(=O)O,train,2,0,1,433534 +neg,NEG-C015589,Nc1c(S(=O)(=O)c2cccc(Cl)c2)c2nc3ccccc3nc2n1Cc1ccco1,train,8,0,1,302754 +neg,NEG-C015591,Nc1cc(C(=O)O)ccc1O,train,5,0,1,433529 +neg,NEG-C015592,Nc1cc(C(Cl)=C(Cl)Cl)c(S(N)(=O)=O)cc1S(N)(=O)=O,train,5,0,1,502279 +neg,NEG-C015594,Nc1cc(CN2CCOCCOCCN(Cc3cccc(C(=O)O)n3)CCOCCOCC2)nc(C(=O)O)c1,train,4,0,1,389506 +neg,NEG-C015595,Nc1cc(Cl)c(S(=O)(=O)Nc2ccccc2)cc1S(=O)(=O)Nc1ccccc1,train,8,0,1,203311 +neg,NEG-C015597,Nc1cc(F)ccc1NC(=O)c1ccc(CNC(=O)/C=C/c2cccnc2)cc1,train,10,0,1,544660 +neg,NEG-C015598,Nc1cc(Nc2ccc(S(N)(=O)=O)cc2)ncn1,train,5,0,1,1607 +neg,NEG-C015599,Nc1cc(S(=O)(=O)Nc2ccccc2Cl)ccc1Cl,train,7,0,1,448924 +neg,NEG-C015601,Nc1ccc(-c2cc(Cl)c(Cl)c3[nH]c4c(c23)CN(C(=O)CO)CC4)cn1,train,5,0,1,202909 +neg,NEG-C015603,Nc1ccc(C(=O)NCC(=O)O)cc1,train,17,0,1,439523 +neg,NEG-C015604,Nc1ccc(C(=O)Nc2cccc(-c3nc(N4CCOCC4)c4oc5ncccc5c4n3)c2)cn1,train,3,0,1,494605 +neg,NEG-C015605,Nc1ccc(C(=O)O)c(O)c1,train,15,0,1,433521 +neg,NEG-C015606,Nc1ccc(C(F)(F)F)nc1C(=O)O,train,8,0,1,432412 +neg,NEG-C015607,Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4cnc(C5CC5)nc4)cc23)c1F,train,6,0,1,302836 +neg,NEG-C015608,Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(Br)cc23)c1F,train,6,0,1,80142 +neg,NEG-C015609,Nc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccccc2)cc1,train,5,0,1,276835 +neg,NEG-C015610,Nc1ccc(O)c(C(=O)O)c1,train,10,0,1,433538 +neg,NEG-C015611,Nc1ccc(O)c(Cc2cc(N)ccc2O)c1,train,10,0,2,42085 +neg,NEG-C015613,Nc1ccc(S(=O)(=O)Nc2ccc(Cl)nn2)cc1,train,10,0,1,8897 +neg,NEG-C015614,Nc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1N,train,5,0,1,38062 +neg,NEG-C015615,Nc1ccc(S(=O)(=O)Nc2ccnn2-c2ccccc2)cc1,train,16,0,1,88244 +neg,NEG-C015616,Nc1ccc(S(=O)(=O)Nc2cnc3c(Cl)cccc3n2)cc1,train,8,0,1,56302 +neg,NEG-C015617,Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1,train,4,0,1,509104 +neg,NEG-C015618,Nc1ccc(S(=O)(=O)Nc2cncc(Cl)n2)cc1,train,5,0,1,8902 +neg,NEG-C015619,Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,train,15,0,1,560048 +neg,NEG-C015620,Nc1ccc(S(=O)(=O)c2ccc(Nc3ncnc4ccccc34)cc2)cc1,train,5,0,1,275759 +neg,NEG-C015622,Nc1ccc([N+](=O)[O-])cc1C(=O)O,train,5,0,1,558197 +neg,NEG-C015623,Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1,train,4,0,1,6513 +neg,NEG-C015624,Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21,train,5,0,1,273817 +neg,NEG-C015625,Nc1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21,train,10,0,1,273822 +neg,NEG-C015626,Nc1ccc2nc(SCc3ccc(C(=O)Nc4nccs4)cc3)sc2c1,train,5,0,1,200911 +neg,NEG-C015627,Nc1ccc2ncnc(NCCc3ccc(Oc4ccccc4)cc3)c2c1,train,5,0,1,331812 +neg,NEG-C015629,Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O,train,15,0,2,40390 +neg,NEG-C015631,Nc1ccccc1NC(=O)CCCCCC(=O)Nc1ccccc1,train,5,0,1,480308 +neg,NEG-C015632,Nc1ccccc1NC(=O)CCCCCCC(=O)Nc1ccccc1,train,5,0,1,294831 +neg,NEG-C015633,Nc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1,train,5,0,1,309063 +neg,NEG-C015638,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1,train,16,0,1,559182 +neg,NEG-C015639,Nc1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1,train,8,0,1,442689 +neg,NEG-C015641,Nc1ccn2ncc(C(=O)N3CCOC(C(F)(F)F)C3)c2c1,train,5,0,1,39934 +neg,NEG-C015642,Nc1cn(Cc2ccc(C(=O)NC3CC3)cc2)nc1C(F)(F)F,train,3,0,1,89825 +neg,NEG-C015645,Nc1nc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CC(O)C4)c(Cl)c32)c(F)cc1F,train,5,0,1,471779 +neg,NEG-C015647,Nc1nc(=O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(N)[nH]1,train,5,0,1,447236 +neg,NEG-C015648,Nc1nc(=O)c2[nH]cc(Cc3cccnc3)c2[nH]1,train,5,0,1,22810 +neg,NEG-C015649,Nc1nc(=O)c2c(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c[nH]c2[nH]1,train,8,0,1,539100 +neg,NEG-C015650,Nc1nc(=O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2C=O,train,8,0,1,290898 +neg,NEG-C015653,Nc1nc(=O)c2nc(Br)n([C@@H]3O[C@@H]4COP(=O)(O)O[C@H]4[C@H]3O)c2[nH]1,train,5,0,1,1098 +neg,NEG-C015654,Nc1nc(=O)c2nc(Br)n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1,train,5,0,1,502750 +neg,NEG-C015655,Nc1nc(=O)c2nc(C(=O)O)cnc2[nH]1,train,5,0,1,432646 +neg,NEG-C015656,Nc1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[nH]1,train,13,0,1,250524 +neg,NEG-C015660,Nc1nc(=O)c2ncn(COC(CO)CO)c2[nH]1,train,18,0,1,441878 +neg,NEG-C015662,Nc1nc(=O)c2ncn(C[C@H](CO)CCO)c2[nH]1,train,4,0,1,5084 +neg,NEG-C015663,Nc1nc(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1,train,4,0,1,3618 +neg,NEG-C015665,Nc1nc(=O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1,train,5,0,1,5074 +neg,NEG-C015666,Nc1nc(=O)c2ncn([C@H]3C[C@H](O)[C@@H](CO)O3)c2[nH]1,train,10,0,1,3479 +neg,NEG-C015667,Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2F)cc1I,train,4,0,1,439999 +neg,NEG-C015668,Nc1nc(=O)n2ccnc2[nH]1,train,5,0,1,427518 +neg,NEG-C015670,Nc1nc(C2CC2)ncc1C(=O)Nc1cccc(C(=O)N2CCOCC2)c1,train,8,0,1,257332 +neg,NEG-C015672,Nc1nc(CC(=O)Nc2ccc(CCNC[C@H](O)c3ccccc3)cc2)cs1,train,9,0,1,542603 +neg,NEG-C015673,Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F,train,5,0,1,446715 +neg,NEG-C015675,Nc1nc(Cl)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1,train,10,0,1,2331 +neg,NEG-C015677,Nc1nc(F)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O,train,16,0,1,3162 +neg,NEG-C015679,Nc1nc(N)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,train,8,0,1,435924 +neg,NEG-C015680,Nc1nc(NCC2CCC(CNS(=O)(=O)c3cccc4ccccc34)CC2)nc2ccccc12,train,8,0,1,386901 +neg,NEG-C015681,Nc1nc(NCCNc2ncc(-n3ccnc3)c(-c3ccc(Cl)cc3Cl)n2)ccc1[N+](=O)[O-],train,5,0,1,537336 +neg,NEG-C015682,Nc1nc(NCCc2ccc(O)cc2)nc2nc(-c3ccco3)nn12,train,5,0,1,124935 +neg,NEG-C015683,Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=O)c1c(F)cccc1F,train,5,0,1,83564 +neg,NEG-C015685,Nc1nc(OCc2ccc(CNC(=O)C(F)(F)F)cc2)c2[nH]cnc2n1,train,5,0,1,85873 +neg,NEG-C015686,Nc1nc(Oc2ccc(I)cc2)cc(=O)[nH]1,train,8,0,1,7959 +neg,NEG-C015687,Nc1nc(S)c2[nH]cnc2n1,train,5,0,1,500655 +neg,NEG-C015688,Nc1nc(S)c2ncn([C@H]3C[C@H](O)[C@@H](CO)O3)c2n1,train,5,0,1,3464 +neg,NEG-C015690,Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(=O)(O)O[C@@H]2C3O)c(=O)[nH]1,train,6,0,1,292158 +neg,NEG-C015691,Nc1nc2c(s1)C[C@@H](NC(=O)c1ccncc1)CC2,train,5,0,1,42482 +neg,NEG-C015692,Nc1nc2cc(C(F)(F)F)ccc2n1Cc1ccc(Cl)cc1,train,5,0,1,82131 +neg,NEG-C015693,Nc1nc2cc3c(cc2cc1C(=O)Nc1ccccc1)OCO3,train,8,0,1,521762 +neg,NEG-C015694,Nc1ncc(-c2cccc(N3CCNCC3)c2)cc1C(=O)Nc1ccncc1,train,5,0,1,314134 +neg,NEG-C015698,Nc1ncc2c(c1C(=O)O)CCC2,train,10,0,1,558989 +neg,NEG-C015699,Nc1ncc2ncn(CC3(OCP(=O)(O)O)CC3)c2n1,train,13,0,1,4660 +neg,NEG-C015700,Nc1nccc(-c2c[nH]c3ccc(Br)cc23)n1,train,5,0,1,506481 +neg,NEG-C015701,Nc1nccc(C(F)(F)F)c1C(=O)O,train,8,0,1,432433 +neg,NEG-C015703,Nc1nccc(Oc2ccc(NC(=O)c3c[nH]cc(-c4ccc(F)cc4)c3=O)cc2F)c1Cl,train,6,0,1,546653 +neg,NEG-C015704,Nc1nccc(Oc2ccc(NC(=O)c3cn(COP(=O)(O)O)cc(-c4ccc(F)cc4)c3=O)cc2F)c1Cl,train,5,0,1,361704 +neg,NEG-C015706,Nc1nccc2cc(C(=O)O)ccc12,train,3,0,1,8012 +neg,NEG-C015708,Nc1nccnc1C(=O)Nc1ccccc1-c1ncn[nH]1,train,8,0,1,37333 +neg,NEG-C015710,Nc1ncnc(N[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1[N+](=O)[O-],train,5,0,1,441914 +neg,NEG-C015711,Nc1ncnc2c1C(=O)N(c1ccc(C3CCC(CC(=O)O)CC3)cc1)CCO2,train,5,0,1,318594 +neg,NEG-C015712,Nc1ncnc2c1c(I)cn2[C@H]1C[C@H](O)[C@@H](CO)O1,train,4,0,1,447943 +neg,NEG-C015714,Nc1ncnc2c1ccn2[C@@H]1O[C@H]([C@H](O)c2ccccc2)[C@@H](O)[C@H]1O,train,4,0,1,172705 +neg,NEG-C015715,Nc1ncnc2c1nc(Br)n2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]2[C@H]1O,train,5,0,1,1088 +neg,NEG-C015718,Nc1ncnc2c1ncn2CCOCP(=O)(O)O,train,10,0,1,435883 +neg,NEG-C015720,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O,train,18,0,1,3506 +neg,NEG-C015721,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]1O,train,8,0,1,4766 +neg,NEG-C015722,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,train,32,0,1,4702 +neg,NEG-C015724,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O,train,16,0,2,76241 +neg,NEG-C015725,Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1,train,8,0,1,4686 +neg,NEG-C015727,Nc1ncnc2nc(SCc3ccc(Cl)cc3Cl)[nH]c12,train,8,0,1,34950 +neg,NEG-C015728,Nc1ncnc2nc[nH]c12,train,28,0,1,427454 +neg,NEG-C015729,Nc1nnc(CC(=O)N/N=C/c2ccccc2OCc2ccccc2F)s1,train,5,0,1,203745 +neg,NEG-C015730,Nc1nnc(CCCCc2ccc(NC(=O)Cc3cccc(OC(F)(F)F)c3)nn2)s1,train,13,0,1,248634 +neg,NEG-C015732,Nc1nnc(SCC(=O)Nc2nnc(C(F)(F)F)s2)s1,train,5,0,1,432467 +neg,NEG-C015733,Nc1nnc(SCc2ccccc2CSc2nnc(N)s2)s1,train,5,0,1,24720 +neg,NEG-C015735,Nc1nonc1C(=Nc1ccc(F)c(Br)c1)NO,train,8,0,1,444417 +neg,NEG-C015737,Nc1nonc1C(=O)N/N=C/c1c2ccccc2cc2ccccc12,train,4,0,1,199361 +neg,NEG-C015739,Nc1nonc1C(=O)NCCNCc1c(OCc2ccccc2F)ccc2ccccc12,train,3,0,1,491805 +neg,NEG-C015741,Nn1c(COc2ccccc2)nnc1SCC(=O)c1ccc2c(c1)CCCC2,train,5,0,1,313747 +neg,NEG-C015742,Nn1c(SCC(=O)N(C2CCCCC2)C2CCCCC2)nnc1-c1ccc(Cl)cc1,train,4,0,1,344916 +neg,NEG-C015743,Nn1c(SCC(=O)Nc2ccc3ccccc3c2)nnc1-c1ccc(Cl)c(Cl)c1,train,5,0,1,274312 +neg,NEG-C015744,O/N=C(/Cc1nc2ccccc2[nH]1)c1cccs1,train,8,0,1,37216 +neg,NEG-C015745,O=C(/C=C/C#Cc1cccc(NS(=O)(=O)c2ccccc2)c1)NO,train,8,0,1,465908 +neg,NEG-C015746,O=C(/C=C/CCc1ccc(O)cc1)CCc1ccc(O)cc1,train,5,0,1,534103 +neg,NEG-C015747,O=C(/C=C/c1cc(O)c2oc(-c3ccc(O)c(O)c3)c(C(=O)O[C@H](Cc3ccc(O)c(O)c3)C(=O)O)c2c1)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O,train,8,0,1,415689 +neg,NEG-C015748,O=C(/C=C/c1ccc(CN(CCO)CCc2c[nH]c3ccccc23)cc1)NO,train,6,0,1,339465 +neg,NEG-C015749,O=C(/C=C/c1ccc(Cl)c(O)c1)OCCC1CCCCC1,train,4,0,1,182327 +neg,NEG-C015751,O=C(/C=C/c1ccc(Cl)c(O)c1)OCCc1cccc(O)c1,train,8,0,1,161523 +neg,NEG-C015752,O=C(/C=C/c1ccc(Cl)c(O)c1)OCCc1ccccc1,train,8,0,1,161495 +neg,NEG-C015753,O=C(/C=C/c1ccc(O)c(O)c1)NC(Cc1c[nH]c2ccccc12)C(=O)O,train,8,0,1,278070 +neg,NEG-C015755,O=C(/C=C/c1ccc(O)c(O)c1)N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O,train,5,0,1,472517 +neg,NEG-C015756,O=C(/C=C/c1ccc(O)c(O)c1)OC1(C(=O)O)C[C@@H](O)C(O)[C@H](O)C1,train,10,0,2,136376 +neg,NEG-C015758,O=C(/C=C/c1ccc(O)c(O)c1)OC1C(O)C=CC(OC2OC(CO)C(O)C(O)C2O)C1O,train,5,0,1,488353 +neg,NEG-C015759,O=C(/C=C/c1ccc(O)c(O)c1)OC1C=C(C(=O)O)OC(C(=O)O)C1O,train,5,0,1,121824 +neg,NEG-C015760,O=C(/C=C/c1ccc(O)c(O)c1)OC1[C@H](O)CC(O)(C(=O)O)C[C@@H]1O,train,8,0,1,136412 +neg,NEG-C015761,O=C(/C=C/c1ccc(O)c(O)c1)OC1[C@H](O)CC(O)(C(=O)O)C[C@H]1O,train,21,0,2,136396 +neg,NEG-C015762,O=C(/C=C/c1ccc(O)c(O)c1)OC1[C@H](O)CC(OC(=O)/C=C/c2ccc(O)c(O)c2)(C(=O)O)C[C@H]1O,train,8,0,1,376284 +neg,NEG-C015763,O=C(/C=C/c1ccc(O)c(O)c1)OC1[C@H](OC(=O)/C=C/c2ccc(O)c(O)c2)CC(O)(C(=O)O)C[C@H]1OC(=O)/C=C/c1ccc(O)c(O)c1,train,5,0,1,413661 +neg,NEG-C015766,O=C(/C=C/c1ccc(O)c(O)c1)OC[C@H]1O[C@@H](OC2CCCCC2O)[C@H](O)[C@@H](O)[C@@H]1O,train,5,0,1,324751 +neg,NEG-C015767,O=C(/C=C/c1ccc(O)c(O)c1)OC[C@H]1O[C@@H](OCCc2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O,train,5,0,1,492673 +neg,NEG-C015768,O=C(/C=C/c1ccc(O)c(O)c1)OC[C@H]1O[C@@H](OCCc2ccc(O)c(O)c2)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O,train,8,0,1,403735 +neg,NEG-C015769,O=C(/C=C/c1ccc(O)c(O)c1)OC[C@H]1O[C@@H](Oc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,train,5,0,1,314374 +neg,NEG-C015770,O=C(/C=C/c1ccc(O)c(O)c1)OCc1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,train,5,0,1,338678 +neg,NEG-C015771,O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H](C(=O)O)[C@@H](O)C(=O)O,train,5,0,1,39089 +neg,NEG-C015772,O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H](C(=O)O)[C@@H](OC(=O)/C=C/c1ccc(O)c(O)c1)C(=O)O,train,18,0,1,329723 +neg,NEG-C015773,O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1CC(C(=O)O)=C[C@@H](O)[C@H]1O,train,5,0,1,129249 +neg,NEG-C015776,O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@@](OC(=O)/C=C/c2ccc(O)c(O)c2)(C(=O)O)C[C@@H](O)[C@@H]1O,train,8,0,1,376167 +neg,NEG-C015777,O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O,train,10,0,1,136381 +neg,NEG-C015778,O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](OC(=O)/C=C/c2ccc(O)c(O)c2)(C(=O)O)C[C@@H](O)[C@H]1O,train,10,0,1,376175 +neg,NEG-C015779,O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1[C@@H](O)[C@H](OC2CCCCC2O)O[C@H](CO)[C@H]1O,train,5,0,1,324746 +neg,NEG-C015780,O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1[C@@H](O)[C@H](OCCc2ccc(O)c(O)c2)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O,train,8,0,1,403727 +neg,NEG-C015783,O=C(/C=C/c1ccc(O)c(O)c1)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O,train,5,0,1,205415 +neg,NEG-C015786,O=C(/C=C/c1ccc(O)c(O)c1)O[C@H]1[C@H](O)C[C@](O)(C(=O)O)C[C@H]1OC(=O)/C=C/c1ccc(O)c(O)c1,train,13,0,1,376154 +neg,NEG-C015787,O=C(/C=C/c1ccc(O)c(O)c1)O[C@H]1[C@H](O)[C@@H](O)[C@H](OCCc2ccc(O)c(O)c2)O[C@@H]1CO[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O,train,5,0,1,399941 +neg,NEG-C015788,O=C(/C=C/c1ccc(O)c(O)c1)O[C@H]1[C@H](O)[C@@H](O)[C@H](OCCc2ccc(O)c(O)c2)O[C@@H]1CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,train,8,0,1,403746 +neg,NEG-C015789,O=C(/C=C/c1ccc(O)c(O)c1)O[C@H]1[C@H](OC2CCCCC2O)O[C@H](CO)[C@@H](O)[C@@H]1O,train,8,0,1,324733 +neg,NEG-C015790,O=C(/C=C/c1ccc(O)c(O)c1)O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](OCCc2ccc(O)c(O)c2)O[C@@H]1CO,train,5,0,1,403717 +neg,NEG-C015791,O=C(/C=C/c1ccc(O)c(O)c1)c1ccc(O)c(O)c1O,train,10,0,2,84776 +neg,NEG-C015792,O=C(/C=C/c1ccc(O)c(O)c1)c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c1O,train,5,0,1,314462 +neg,NEG-C015793,O=C(/C=C/c1ccc(O)c(O)c1)c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1O,train,8,0,1,314407 +neg,NEG-C015794,O=C(/C=C/c1ccc(O)c(O)c1/C(=C\c1ccc(O)c(O)c1)C(=O)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O,train,7,0,1,415744 +neg,NEG-C015795,O=C(/C=C/c1ccc(O)c(O)c1/C=C/c1ccc(O)c(O)c1)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O,train,5,0,1,383738 +neg,NEG-C015796,O=C(/C=C/c1ccc(O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O,train,8,0,1,367725 +neg,NEG-C015797,O=C(/C=C/c1ccc(O)c2c1C(C(=O)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O)C(c1ccc(O)c(O)c1)O2)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O,train,8,0,1,415723 +neg,NEG-C015798,O=C(/C=C/c1ccc(O)c2c1[C@H](C(=O)O)[C@@H](c1ccc(O)c(O)c1)O2)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O,train,10,0,1,390879 +neg,NEG-C015800,O=C(/C=C/c1ccc(O)c2oc(-c3ccc(O)c(O)c3)cc12)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O,train,5,0,1,383361 +neg,NEG-C015801,O=C(/C=C/c1ccc(O)cc1)C(C(=O)/C=C/c1ccc(O)cc1)C(=O)Nc1ccccc1,train,5,0,1,383536 +neg,NEG-C015804,O=C(/C=C/c1ccc(O)cc1)NCC(O)c1ccc(O)cc1,train,5,0,1,467635 +neg,NEG-C015805,O=C(/C=C/c1ccc(O)cc1)NCCc1c[nH]c2ccc(O)cc12,train,5,0,1,246467 +neg,NEG-C015806,O=C(/C=C/c1ccc(O)cc1)NCCc1ccc(O)cc1,train,5,0,1,169424 +neg,NEG-C015807,O=C(/C=C/c1ccc(O)cc1)N[C@@H](Cc1ccc(O)cc1)C(=O)O,train,5,0,1,208450 +neg,NEG-C015809,O=C(/C=C/c1ccc(O)cc1)OC1[C@H](O)CC(O)(C(=O)O)C[C@H]1O,train,5,0,1,136343 +neg,NEG-C015810,O=C(/C=C/c1ccc(O)cc1)OCC1=CC2OC(=O)C3=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]1[C@@H]32,train,8,0,1,377674 +neg,NEG-C015811,O=C(/C=C/c1ccc(O)cc1)OCC1=C[C@@H](O)[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12,train,5,0,1,369116 +neg,NEG-C015812,O=C(/C=C/c1ccc(O)cc1)OCC1OC(O)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O,train,5,0,1,324822 +neg,NEG-C015813,O=C(/C=C/c1ccc(O)cc1)OCC1OC(OC(=O)c2cc(O)c(O)c(O)c2)C(O)C(O)C1O,train,8,0,1,335025 +neg,NEG-C015815,O=C(/C=C/c1ccc(O)cc1)OC[C@@H](O)COC1OC(CO)C(O)C(O)C1O,train,8,0,1,232530 +neg,NEG-C015816,O=C(/C=C/c1ccc(O)cc1)OC[C@@]1(O)C=C[C@@H]2C(C(=O)O)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21,train,8,0,1,379269 +neg,NEG-C015817,O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](O/C(=C/c2ccccc2)C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O,train,8,0,1,365896 +neg,NEG-C015818,O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](OC(=O)/C=C/c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O,train,5,0,1,366041 +neg,NEG-C015819,O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)/C=C/c2ccc(O)cc2)[C@@H](O)[C@@H]1O,train,6,0,1,408426 +neg,NEG-C015820,O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@@H]1O,train,14,0,1,405383 +neg,NEG-C015821,O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2ccc(/C=C/C(=O)c3ccc(O)cc3O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,train,8,0,1,497957 +neg,NEG-C015822,O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@H](O[C@@]2(CO)O[C@@H](CO)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,train,7,0,1,324832 +neg,NEG-C015823,O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](OC(=O)/C=C/c3ccc(O)cc3)[C@@H]2O)[C@H](OC(=O)/C=C/c2ccc(O)cc2)[C@@H](O)[C@@H]1O,train,8,0,1,418795 +neg,NEG-C015824,O=C(/C=C/c1ccc(O)cc1)OC[C@]12O[C@H]1[C@@H](O)[C@@H]1C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]12,train,8,0,1,369182 +neg,NEG-C015826,O=C(/C=C/c1ccc(O)cc1)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1c1c(O)cc(O)c2c(=O)cc(-c3ccc(O)c(O)c3)oc12,train,8,0,1,405418 +neg,NEG-C015827,O=C(/C=C/c1ccc(O)cc1)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1c1c(O)cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc12,train,5,0,1,405336 +neg,NEG-C015829,O=C(/C=C/c1ccc(O)cc1)O[C@H](CO)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,train,8,0,1,232517 +neg,NEG-C015830,O=C(/C=C/c1ccc(O)cc1)O[C@H]1[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c2=O)O[C@H](CO)[C@@H](O)[C@@H]1O,train,5,0,1,415820 +neg,NEG-C015832,O=C(/C=C/c1ccc(O)cc1)O[C@H]1[C@H](OC2CCCCC2O)O[C@H](CO)[C@@H](O)[C@@H]1O,train,8,0,1,488740 +neg,NEG-C015833,O=C(/C=C/c1ccc(O)cc1)c1c(O)cc(O)cc1O,train,5,0,1,84727 +neg,NEG-C015834,O=C(/C=C/c1ccc(O)cc1)c1ccc(O)cc1O,train,8,0,1,84597 +neg,NEG-C015835,O=C(/C=C/c1ccc(O)cc1)c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1O,train,8,0,1,314895 +neg,NEG-C015837,O=C(/C=C/c1ccc(O)cc1)c1ccccc1,train,6,0,1,84499 +neg,NEG-C015838,O=C(/C=C/c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1)OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,train,4,0,1,399838 +neg,NEG-C015839,O=C(/C=C/c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1)c1ccc(O)cc1O,train,5,0,1,314875 +neg,NEG-C015840,O=C(/C=C/c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@](O)(CO)[C@H]2O)cc1)c1ccc(O)cc1O,train,8,0,1,387466 +neg,NEG-C015841,O=C(/C=C/c1cccc(S(=O)(=O)Nc2ccccc2)c1)NO,train,13,0,1,88081 +neg,NEG-C015845,O=C(/C=C/c1ccccc1)OC1C(O)CC(O)(C(=O)O)CC1O,train,8,0,1,518550 +neg,NEG-C015846,O=C(/C=C/c1ccccc1)OCC1=CC[C@@H]2C(C(=O)O)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12,train,5,0,1,379193 +neg,NEG-C015847,O=C(/C=C/c1ccccc1)OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O,train,7,0,1,334836 +neg,NEG-C015851,O=C(/C=C/c1ccccc1)c1ccc(O)cc1,train,8,0,1,84491 +neg,NEG-C015852,O=C(/C=C/c1ccccc1)c1ccccc1O,train,5,0,1,84515 +neg,NEG-C015854,O=C(/C=C/c1ccccc1O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,train,5,0,1,101728 +neg,NEG-C015856,O=C(/C=C/c1cncc(F)c1)c1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O,train,8,0,1,546637 +neg,NEG-C015857,O=C(/C=C\Nc1cccc([N+](=O)[O-])c1)c1ccccc1,train,8,0,1,83993 +neg,NEG-C015858,O=C(C(O)C(O)c1nc2ccccc2[nH]1)N1CCN(c2ncccn2)CC1,train,8,0,1,219719 +neg,NEG-C015859,O=C(C(O)c1cc(Cl)cc(Cl)c1)N1CCc2[nH]ncc2C1,train,5,0,1,453595 +neg,NEG-C015860,O=C(C(c1ccc(F)cc1)C1CC1)N1CCc2c([nH]c(=O)[nH]c2=O)C1,train,6,0,1,209572 +neg,NEG-C015861,O=C(C(c1ccccc1)n1sc2ccccc2c1=O)N1C[C@H](CO)[C@@H](CO)C1,train,8,0,1,313220 +neg,NEG-C015863,O=C(C1CC1)N1CCCc2ccc(NS(=O)(=O)c3ccc(Br)cc3)cc21,train,4,0,1,533273 +neg,NEG-C015864,O=C(C1CC1)N1CCc2ccc(S(=O)(=O)NCc3ccn[nH]3)cc21,train,5,0,1,135918 +neg,NEG-C015865,O=C(C1CCC(F)(F)CC1)N1CCC(C(=O)O)(c2ccccc2)C1,train,8,0,1,220328 +neg,NEG-C015866,O=C(C1CCC(F)(F)CC1)N1CCCC(c2nc(=O)[nH][nH]2)C1,train,8,0,1,75115 +neg,NEG-C015868,O=C(C1CCCCC1)N1CCCC(c2nc3ccccc3[nH]2)C1,train,5,0,1,266697 +neg,NEG-C015869,O=C(C1CCN(C(=O)N2CCCC2)CC1)N1CCC(c2n[nH]c(=O)o2)CC1,train,5,0,1,236339 +neg,NEG-C015870,O=C(C1CCN(S(=O)(=O)c2ccc(-c3ccn[nH]3)o2)CC1)N1CCN(c2ccccn2)CC1,train,8,0,1,341441 +neg,NEG-C015871,O=C(C1CCc2n[nH]nc2C1)N1CCn2c(cnc2C(F)(F)F)C1,train,5,0,1,63681 +neg,NEG-C015872,O=C(C1COc2ccccc21)N1CCC(C(=O)O)(C(F)(F)F)C1,train,5,0,1,87583 +neg,NEG-C015873,O=C(C1COc2ccccc2C1)N1CCC(C(=O)O)(C(F)(F)F)C1,train,5,0,1,126362 +neg,NEG-C015875,O=C(C=Cc1ccc(O)c(O)c1)OC(Cc1ccc(O)c(O)c1)C(=O)O,train,8,0,1,205456 +neg,NEG-C015876,O=C(CC(=O)N1CCOC(c2cccs2)C1)NCC(F)(F)F,train,8,0,1,43140 +neg,NEG-C015877,O=C(CC(C(=O)O)N1CCOCC1)Nc1ccc(F)cc1F,train,13,0,2,509908 +neg,NEG-C015878,O=C(CC(C(=O)O)c1c[nH]c2ccccc12)c1ccc(F)cc1F,train,5,0,1,198902 +neg,NEG-C015879,O=C(CC(F)(F)F)Nc1cccc(-c2cn3c(n2)CCCC3)c1,train,5,0,1,516734 +neg,NEG-C015880,O=C(CC(NC1CCCC1)C(=O)O)Nc1cccc(Cl)c1,train,8,0,1,101949 +neg,NEG-C015881,O=C(CC(NCCc1ccccc1)C(=O)O)Nc1ccc(OC(F)F)cc1,train,8,0,1,251571 +neg,NEG-C015882,O=C(CC(O)(CC(=O)OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1)C(=O)O)OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,train,8,0,1,411117 +neg,NEG-C015884,O=C(CC(c1ccccc1)c1ccccc1)NCCS(=O)(=O)N1CCc2ccccc2C1,train,5,0,1,551088 +neg,NEG-C015885,O=C(CC(c1ccccc1)c1ccccc1)NCCc1c[nH]c2ccccc12,train,5,0,1,375402 +neg,NEG-C015886,O=C(CC(c1ccccc1)c1ccccc1)Nc1nc2ccccc2s1,train,2,0,1,544587 +neg,NEG-C015887,O=C(CC(c1ccccc1)n1cccc1)Nc1ccc(Cl)cn1,train,5,0,1,203046 +neg,NEG-C015888,O=C(CC(c1ccccc1)n1cccc1)Nc1ccc(Cl)nc1,train,8,0,1,203091 +neg,NEG-C015889,O=C(CC(c1ccsc1)n1cccc1)NCCc1cnc[nH]1,train,7,0,1,518057 +neg,NEG-C015890,O=C(CC(c1ccsc1)n1cccc1)NCCn1cccn1,train,5,0,1,518085 +neg,NEG-C015892,O=C(CC(c1ccsc1)n1cnnn1)Nc1ccc(Cl)cn1,train,13,0,2,36686 +neg,NEG-C015893,O=C(CC1(Cn2cccc2)CCCCC1)Nc1ccc2c(c1)OCC(=O)N2,train,8,0,1,542833 +neg,NEG-C015894,O=C(CC1(Cn2cnnn2)CCCCC1)NCCCc1nnc2ccccn12,train,3,0,1,269635 +neg,NEG-C015895,O=C(CC1(Cn2cnnn2)CCCCC1)NCCc1c[nH]c2ccc(Cl)cc12,train,5,0,1,294441 +neg,NEG-C015896,O=C(CC1(O)C(=O)Nc2c(Cl)ccc(Cl)c21)c1ccc(C2CC2)cc1,train,2,0,1,477805 +neg,NEG-C015897,O=C(CC1(O)C(=O)Nc2ccc(Cl)cc21)c1cccs1,train,5,0,1,55320 +neg,NEG-C015899,O=C(CC1(O)C(=O)Nc2ccccc21)c1ccc2ccccc2c1,train,5,0,1,274996 +neg,NEG-C015900,O=C(CC1(O)CCCCC1)NCCc1nc(=O)o[nH]1,train,8,0,1,450684 +neg,NEG-C015901,O=C(CC1(n2cccc2)CCOCC1)Nc1ccc(Cl)cn1,train,5,0,1,133295 +neg,NEG-C015903,O=C(CC1(n2cccc2)CCSCC1)NC(c1ccccc1)c1nc2ccccc2[nH]1,train,5,0,1,550407 +neg,NEG-C015904,O=C(CC1=CCCCC1)NC(Cc1c[nH]c2ccccc12)C(=O)O,train,5,0,1,259039 +neg,NEG-C015905,O=C(CC1C(=O)Nc2ccccc21)OC[C@H]1O[C@@H](OCCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,train,8,0,1,368459 +neg,NEG-C015906,O=C(CC1C(C(=O)OCCc2ccc(O)c(O)c2)=COC2COC(O)C21)OCCc1ccc(O)c(O)c1,train,5,0,1,386532 +neg,NEG-C015907,O=C(CC1C=CCC1)NC(C(=O)O)c1ccc(Cl)cc1,train,5,0,1,92402 +neg,NEG-C015908,O=C(CC1CC1)NS(=O)(=O)N1CCc2sccc2C1,train,8,0,1,505935 +neg,NEG-C015909,O=C(CC1CC2CCC(C1)N2)Nc1ccc2nc(-c3ccco3)[nH]c2c1,train,6,0,1,287570 +neg,NEG-C015910,O=C(CC1CCC2CC12)NS(=O)(=O)c1cc2c(cc1Cl)OCCO2,train,8,0,1,133662 +neg,NEG-C015911,O=C(CC1CCCC(=O)N1)NCc1nnc(C2CC2)n1C1CC1,train,7,0,1,151463 +neg,NEG-C015914,O=C(CC1CCCC1)Nc1c(C(=O)Nc2ccc3c(c2)OCO3)oc2ccccc12,train,5,0,1,491817 +neg,NEG-C015916,O=C(CC1CCCCC1)NCC1CC(=O)N(c2ccccc2)C1,train,5,0,1,536119 +neg,NEG-C015917,O=C(CC1CCCCC1)Nc1cccc(-n2cnnn2)c1,train,8,0,1,103630 +neg,NEG-C015918,O=C(CC1CCCCCC1)N1CCC(O)(C(=O)O)CC1,train,8,0,1,114573 +neg,NEG-C015919,O=C(CC1CCCCN1S(=O)(=O)c1ccc(F)cc1)NCc1cccnc1,train,5,0,1,258415 +neg,NEG-C015921,O=C(CC1CCNC1)Nc1cccc(-c2cnco2)c1,train,5,0,1,96289 +neg,NEG-C015922,O=C(CC1CCS(=O)(=O)C1)NNC(=O)C1CCCCC1,train,8,0,1,52850 +neg,NEG-C015923,O=C(CC1CCS(=O)(=O)C1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,train,8,0,1,469073 +neg,NEG-C015924,O=C(CC1CCS(=O)(=O)C1)Nc1ccc(Br)cn1,train,5,0,1,504348 +neg,NEG-C015925,O=C(CC1CNC2CCCCC12)Nc1cncc(-c2ccn[nH]2)c1,train,5,0,1,228946 +neg,NEG-C015926,O=C(CC1CSc2ccccc2NC1=O)Nc1ccccc1,train,5,0,1,164495 +neg,NEG-C015927,O=C(CC1NC(=O)N(CCc2ccccc2)C1=O)N[C@H](CO)Cc1ccccc1,train,5,0,1,339754 +neg,NEG-C015928,O=C(CC1NC(=O)c2ccccc2NC1=O)NCCc1c[nH]c2ccc(OCc3ccccc3)cc12,train,5,0,1,398117 +neg,NEG-C015930,O=C(CC1OCCc2ccccc21)NS(=O)(=O)Cc1cccc(F)c1F,train,8,0,1,206098 +neg,NEG-C015931,O=C(CC1OCCc2ccccc21)NS(=O)(=O)c1ccccc1,train,5,0,1,169609 +neg,NEG-C015932,O=C(CC1Sc2ccccc2NC1=O)NC1CCCCC1,train,8,0,1,142232 +neg,NEG-C015934,O=C(CC=Cc1ccccc1F)N[C@H]1CCN(c2cc(=O)[nH]c(=O)[nH]2)C1,train,8,0,1,213316 +neg,NEG-C015935,O=C(CCC(=O)N/N=C/c1ccc(Br)s1)NCc1ccccc1,train,5,0,1,516530 +neg,NEG-C015936,O=C(CCC(=O)N/N=C/c1ccc[nH]1)N/N=C/c1ccc[nH]1,train,13,0,1,67447 +neg,NEG-C015938,O=C(CCC(=O)N1CCc2sccc2C1)NC(C(=O)O)c1ccccc1F,train,5,0,1,533303 +neg,NEG-C015939,O=C(CCC(=O)Nc1ccccc1)NNC(=O)Nc1ccccc1,train,8,0,1,172501 +neg,NEG-C015940,O=C(CCC(=O)Nc1ccccc1)NNC(=O)c1ccco1,train,8,0,1,90892 +neg,NEG-C015941,O=C(CCC(=O)Nc1noc2ccccc12)NCCc1ccc(Cl)cc1,train,5,0,1,244904 +neg,NEG-C015943,O=C(CCC(=O)c1ccccc1)NCCc1c[nH]c2ccccc12,train,8,0,1,282228 +neg,NEG-C015944,O=C(CCC(F)(F)F)N1CCCC(c2n[nH]c(C3CC3)n2)C1,train,8,0,1,73102 +neg,NEG-C015946,O=C(CCC(F)(F)F)NCCN1c2ccccc2N(C2CC2)S1(=O)=O,train,1,0,1,98686 +neg,NEG-C015947,O=C(CCC1CCC1)NCc1ccc(C(=O)O)cc1,train,5,0,1,104536 +neg,NEG-C015948,O=C(CCC1CCCC1)Nc1ccc(C(=O)c2ccccc2)cc1,train,6,0,1,316407 +neg,NEG-C015949,O=C(CCC1CCCC1)Nc1ccc(CC(=O)NC2CC2)cc1,train,4,0,1,536109 +neg,NEG-C015950,O=C(CCC1CCCC1)Nc1nc(-c2ccc(F)cc2)cs1,train,5,0,1,174829 +neg,NEG-C015952,O=C(CCC1CCCCC1)Nc1cccc(Br)c1,train,4,0,1,105060 +neg,NEG-C015953,O=C(CCC1CCCNC1)NCc1ccccc1C(=O)O,train,5,0,1,148151 +neg,NEG-C015954,O=C(CCC1CCCO1)Nc1nc2ccc(Cl)cc2s1,train,5,0,1,62937 +neg,NEG-C015955,O=C(CCC1CCCOC1)NS(=O)(=O)Cc1cccc(F)c1,train,8,0,1,514385 +neg,NEG-C015957,O=C(CCC1CCNC1)NCCn1c(=O)[nH]c2ccccc21,train,5,0,1,148853 +neg,NEG-C015958,O=C(CCC1CCNC1)Nc1cc(-c2cc(F)cc(F)c2)[nH]n1,train,8,0,1,133704 +neg,NEG-C015959,O=C(CCC1CCNC1)Nc1ccc(-c2nccs2)cc1,train,4,0,1,139627 +neg,NEG-C015963,O=C(CCC1CCNCC1)Nc1ccc(-c2ncn[nH]2)cc1,train,4,0,1,146229 +neg,NEG-C015964,O=C(CCC1Cc2ccccc2NC1=O)NCc1ccc(-n2ccnc2)nc1,train,5,0,1,311593 +neg,NEG-C015965,O=C(CCC1Cc2ccccc2NC1=O)Nc1c(-c2ccccc2)[nH][nH]c1=O,train,8,0,1,309037 +neg,NEG-C015966,O=C(CCC1NC(=O)c2ccccc2NC1=O)NCC(c1ccc(F)cc1)c1c[nH]c2ccccc12,train,5,0,1,397936 +neg,NEG-C015967,O=C(CCC1NC(=O)c2ccccc2NC1=O)NCC(c1ccccc1)c1c[nH]c2ccccc12,train,5,0,1,398102 +neg,NEG-C015968,O=C(CCCCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I,train,16,0,1,481218 +neg,NEG-C015969,O=C(CCCCCCC(=O)N/N=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1)NO,train,8,0,1,496957 +neg,NEG-C015972,O=C(CCCCCCC(=O)Nc1ccc(CN[C@H](C(=O)OC2CCCC2)c2ccccc2)cc1)NO,train,8,0,1,400592 +neg,NEG-C015975,O=C(CCCCCCC(=O)Nc1cccnc1)NO,train,8,0,1,50273 +neg,NEG-C015977,O=C(CCCCCCCCc1ccc(O)c(O)c1)c1c(O)cccc1O,train,8,0,1,543455 +neg,NEG-C015978,O=C(CCCCCCCCc1ccc(O)cc1)c1c(O)cccc1O,train,8,0,1,543367 +neg,NEG-C015979,O=C(CCCCCCCCc1ccccc1)c1c(O)cc(O)cc1O,train,8,0,1,543349 +neg,NEG-C015980,O=C(CCCCCCCCc1ccccc1)c1c(O)cccc1O,train,4,0,1,322496 +neg,NEG-C015981,O=C(CCCCCCNC(=O)c1cnc(N(c2ccccc2)c2ccccc2)nc1)NO,train,8,0,1,368301 +neg,NEG-C015982,O=C(CCCCCCNC(=O)c1cnc(N(c2ccccc2)c2ccccc2Cl)nc1)NO,train,4,0,1,366967 +neg,NEG-C015983,O=C(CCCCCNC(=O)c1cnccn1)NC(Cc1ccccc1)c1nc2ccccc2[nH]1,train,5,0,1,551128 +neg,NEG-C015984,O=C(CCCCCn1c(=O)[nH]c2ccccc2c1=O)N1CCc2ccccc2C1,train,6,0,1,354872 +neg,NEG-C015985,O=C(CCCCCn1cc(Nc2ncc(Cl)c(Nc3ccc(Cl)cc3)n2)cn1)NO,train,5,0,1,254727 +neg,NEG-C015986,O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCc1ccc(O)cc1,train,5,0,1,233330 +neg,NEG-C015987,O=C(CCCCc1ccc(O)cc1)CCc1ccc(O)c(O)c1,train,5,0,1,480039 +neg,NEG-C015989,O=C(CCCN1C(=O)c2ccccc2C1=O)Nc1nccs1,train,5,0,1,512497 +neg,NEG-C015991,O=C(CCCNC(=O)N1CC(=O)Nc2ccccc21)NCc1ccc2c(c1)OCO2,train,5,0,1,542217 +neg,NEG-C015992,O=C(CCCNC(=O)c1cnccn1)NC(Cc1ccccc1)c1nc2ccccc2[nH]1,train,5,0,1,493760 +neg,NEG-C015994,O=C(CCCS(=O)(=O)c1ccc(F)cc1)Nc1cccc(Cl)c1Cl,train,8,0,1,515768 +neg,NEG-C015997,O=C(CCCc1c[nH]c2ccccc12)NCC(=O)NCc1ccco1,train,8,0,1,256228 +neg,NEG-C015998,O=C(CCCc1c[nH]c2ccccc12)N[C@@H]1CC(Cn2ccnc2)C[C@H]1O,train,5,0,1,543176 +neg,NEG-C015999,O=C(CCCc1ccc(-c2ccccc2F)cc1)Nc1ccc(O)cc1,train,5,0,1,331309 +neg,NEG-C016000,O=C(CCCc1ccc2[nH]c(=O)[nH]c2c1)N1CC2(CCC2)c2c(F)cccc21,train,8,0,1,545129 +neg,NEG-C016001,O=C(CCCc1ccccc1)NCc1nnnn1C1CCCCC1,train,5,0,1,233610 +neg,NEG-C016002,O=C(CCCc1ccccc1)Nc1ccc2c(c1)CCC(=O)N2,train,8,0,1,252237 +neg,NEG-C016003,O=C(CCCc1ccccn1)Nc1cnc2ccccc2c1,train,5,0,1,206710 +neg,NEG-C016004,O=C(CCCc1nc(-c2ccc(Cl)cc2)no1)Nc1nncs1,train,16,0,1,57482 +neg,NEG-C016005,O=C(CCCc1nc(-c2ccccc2)no1)Nc1nccs1,train,5,0,1,88312 +neg,NEG-C016006,O=C(CCCc1nc(=O)c2ccccc2[nH]1)Nc1ccc(Cn2cncn2)cc1,train,8,0,1,486273 +neg,NEG-C016008,O=C(CCCc1nc2ccccc2[nH]1)NC1CCCC1,train,8,0,1,145262 +neg,NEG-C016009,O=C(CCCc1nnc2c(=O)n(-c3ccc(Cl)cc3)ccn12)NCCc1c[nH]c2ccccc12,train,8,0,1,374875 +neg,NEG-C016012,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,train,8,0,1,311459 +neg,NEG-C016015,O=C(CCCn1cccc1)Nc1nnc(C(F)(F)F)s1,train,8,0,1,11505 +neg,NEG-C016016,O=C(CCCn1cnc2ccccc2c1=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,train,5,0,1,491866 +neg,NEG-C016019,O=C(CCCn1cnnn1)Nc1nc2ccc(OC(F)(F)F)cc2s1,train,8,0,1,36873 +neg,NEG-C016021,O=C(CCN1C(=O)NC2(CCCC2)C1=O)NCCc1ccc2c(c1)OCCO2,train,5,0,1,295177 +neg,NEG-C016022,O=C(CCN1C(=O)c2ccccc2S1(=O)=O)Nc1cc(Cl)ccc1Cl,train,3,0,1,116859 +neg,NEG-C016023,O=C(CCN1CCCC1=O)Nc1ccc2cc(Cl)cnc2n1,train,5,0,1,89473 +neg,NEG-C016024,O=C(CCN1CCCCC1)NNC(=S)NC(=O)c1ccc(Br)cc1,train,5,0,1,144690 +neg,NEG-C016025,O=C(CCN1CCN(C(=O)OCc2cc(Cl)cc(Cl)c2)CC1)c1ccc2[nH]c(=O)oc2c1,train,9,0,1,332232 +neg,NEG-C016029,O=C(CCNC(=O)c1ccc(OC(F)(F)F)cc1)N[C@@H]1CCCc2ccccc21,train,8,0,1,486682 +neg,NEG-C016031,O=C(CCNc1c(-c2ccc(F)cc2)nc2cnccn12)NCc1ccccn1,train,5,0,1,306814 +neg,NEG-C016032,O=C(CCNc1cnc2cnccn12)NCCN1CCc2ccccc2C1,train,5,0,1,293566 +neg,NEG-C016034,O=C(CCNc1ncccn1)NCC(c1ccc(F)cc1)c1c[nH]c2ccccc12,train,5,0,1,350828 +neg,NEG-C016035,O=C(CCNc1ncccn1)NCC(c1ccccc1)c1c[nH]c2ccccc12,train,5,0,1,492082 +neg,NEG-C016036,O=C(CCNc1ncnc2nc[nH]c12)N[C@@H](CO)Cc1ccccc1,train,5,0,1,181652 +neg,NEG-C016037,O=C(CCO)c1ccc(O)cc1,train,5,0,1,439772 +neg,NEG-C016040,O=C(CCSC1=NCCS1)Nc1ccc(Cl)cc1,train,8,0,1,25083 +neg,NEG-C016041,O=C(CCSC1=NCCS1)Nc1ccccc1Cl,train,7,0,1,25075 +neg,NEG-C016042,O=C(CCSCCC(=O)Nc1cccc(F)c1)Nc1cccc(F)c1,train,5,0,1,472611 +neg,NEG-C016043,O=C(CCSCc1nc(=O)c2ccccc2[nH]1)N1C2CCC1CC(O)C2,train,5,0,1,262323 +neg,NEG-C016044,O=C(CCSc1ccc2ccccc2n1)Nc1ccc(F)cc1,train,5,0,1,201852 +neg,NEG-C016045,O=C(CCSc1ccccn1)Nc1ccc(Br)cc1,train,5,0,1,453564 +neg,NEG-C016046,O=C(CCSc1nc(=O)c2ccccc2[nH]1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,train,5,0,1,331989 +neg,NEG-C016048,O=C(CC[C@H](NC(=O)OCc1ccccc1)C(=O)O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1,train,5,0,1,412677 +neg,NEG-C016049,O=C(CCc1c(-c2ccc(Br)cc2)nc2ccccn12)NCc1cccnc1,train,4,0,1,489149 +neg,NEG-C016050,O=C(CCc1c[nH]c2ccccc12)N1CCC(O)(c2ccc(Cl)cc2)CC1,train,5,0,1,335304 +neg,NEG-C016051,O=C(CCc1c[nH]c2ccccc12)N1CCCN(C2CCN(CC3CC3)C2=O)CC1,train,2,0,1,371343 +neg,NEG-C016053,O=C(CCc1cc(=O)[nH]o1)N[C@@H](Cc1ccccc1)C(=O)O,train,5,0,1,457386 +neg,NEG-C016055,O=C(CCc1ccc(CN[C@H](C(=O)OC2CCCC2)C2CCCCC2)cn1)NO,train,5,0,1,346452 +neg,NEG-C016056,O=C(CCc1ccc(F)c(Cl)c1)N1CCC(c2cccs2)S(=O)(=O)CC1,train,5,0,1,212387 +neg,NEG-C016057,O=C(CCc1ccc(O)c(O)c1)CCC(O)Cc1ccc(O)c(O)c1,train,5,0,1,261008 +neg,NEG-C016063,O=C(CCc1ccc(O)cc1)CC(O)CCc1ccc(O)c(O)c1,train,8,0,1,260934 +neg,NEG-C016065,O=C(CCc1ccc(O)cc1)c1c(O)cc(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O,train,8,0,1,319026 +neg,NEG-C016066,O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O,train,5,0,1,88795 +neg,NEG-C016068,O=C(CCc1ccc(O)cc1)c1c(O)cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1O,train,7,0,1,318974 +neg,NEG-C016072,O=C(CCc1ccc2cc[nH]c2c1)NCc1cccc(Cl)c1,train,5,0,1,205641 +neg,NEG-C016073,O=C(CCc1ccc2ccccc2n1)NCC(=O)Nc1ccc(Cl)cc1,train,5,0,1,277137 +neg,NEG-C016074,O=C(CCc1ccc2ccccc2n1)Nc1cccc2cc[nH]c12,train,5,0,1,276582 +neg,NEG-C016075,O=C(CCc1cccc(Br)c1)N[C@@H]1CC(Cn2ccnc2)C[C@H]1O,train,5,0,1,223218 +neg,NEG-C016076,O=C(CCc1cccc(Cl)c1)NCC(O)c1cccs1,train,2,0,1,92353 +neg,NEG-C016077,O=C(CCc1cccc(F)c1F)N1CCCC(c2n[nH]c(=O)o2)C1,train,8,0,1,130049 +neg,NEG-C016078,O=C(CCc1ccccc1)N/N=C/c1ccc2cccc(O)c2n1,train,5,0,1,533016 +neg,NEG-C016079,O=C(CCc1ccccc1)N/N=C/c1cccc(Cl)c1Cl,train,6,0,1,515786 +neg,NEG-C016080,O=C(CCc1ccccc1)N/N=C/c1cccc2ccccc12,train,8,0,1,277788 +neg,NEG-C016084,O=C(CCc1ccccc1)NCc1nc(C2CCC(F)(F)CC2)no1,train,5,0,1,474615 +neg,NEG-C016085,O=C(CCc1ccccc1)NNC(=O)C(c1ccccc1)c1ccccc1,train,5,0,1,350908 +neg,NEG-C016087,O=C(CCc1ccccc1)Nc1c(-c2ccc(F)cc2)nc2ccccn12,train,8,0,1,329120 +neg,NEG-C016088,O=C(CCc1ccccc1)Nc1cc(-c2ccco2)nn1-c1nc(=O)cc(-c2ccccc2)[nH]1,train,3,0,1,383508 +neg,NEG-C016089,O=C(CCc1ccccc1)Nc1cc(C(F)(F)F)ccc1Cl,train,4,0,1,118436 +neg,NEG-C016090,O=C(CCc1ccccc1)Nc1ccc(CC(=O)NC2CC2)cc1,train,8,0,1,286867 +neg,NEG-C016091,O=C(CCc1ccccc1)Nc1ccc2c(c1)Cc1ccccc1-2,train,4,0,1,330808 +neg,NEG-C016092,O=C(CCc1ccccc1)Nc1cccc(N2CCCC2=O)c1,train,3,0,1,252223 +neg,NEG-C016093,O=C(CCc1ccccc1)Nc1cccc(NC(=O)c2ccccc2C(=O)O)c1,train,5,0,1,349211 +neg,NEG-C016094,O=C(CCc1ccccc1)Nc1cnc(-c2cccnc2)nc1,train,8,0,1,528022 +neg,NEG-C016095,O=C(CCc1ccccc1)Nc1nc2ccc(Cl)cc2s1,train,8,0,1,118633 +neg,NEG-C016096,O=C(CCc1ccccc1)Nc1nnc(COc2ccccc2)o1,train,8,0,1,207345 +neg,NEG-C016097,O=C(CCc1ccccc1)Nc1sc2c(c1C(=O)O)CCCC2,train,8,0,1,215479 +neg,NEG-C016098,O=C(CCc1ccccc1)c1c(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O,train,8,0,1,552628 +neg,NEG-C016099,O=C(CCc1ccco1)Nc1cc(Br)cc(C(=O)O)c1,train,8,0,1,453372 +neg,NEG-C016102,O=C(CCc1csc(NC(=O)c2ccc(F)cc2)n1)NC1CCCC1,train,8,0,1,216733 +neg,NEG-C016104,O=C(CCc1n[nH]c2c1CCCC2)N[C@@H]1CC(Cn2cccn2)C[C@H]1O,train,5,0,1,270592 +neg,NEG-C016105,O=C(CCc1nc(-c2ccc3cc[nH]c3c2)no1)N[C@H](C(=O)O)c1ccccc1,train,5,0,1,305770 +neg,NEG-C016106,O=C(CCc1nc(-c2cccc3[nH]ccc23)no1)N[C@H](C(=O)O)c1ccccc1,train,5,0,1,305765 +neg,NEG-C016107,O=C(CCc1nc(-c2ccco2)no1)NCc1ccnc(-n2ccnc2)c1,train,5,0,1,205118 +neg,NEG-C016108,O=C(CCc1nc(-c2ccco2)no1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,train,8,0,1,278418 +neg,NEG-C016109,O=C(CCc1nc(=O)c2ccccc2[nH]1)NCCc1ccco1,train,8,0,1,167677 +neg,NEG-C016111,O=C(CCc1nc(=O)c2ccccc2[nH]1)Nc1n[nH]c(C2CCC2)n1,train,5,0,1,173354 +neg,NEG-C016112,O=C(CCc1nc2ccccc2c(=O)[nH]1)N1CCC(COc2ccccc2)CC1,train,5,0,1,354782 +neg,NEG-C016113,O=C(CCc1nc2ccccc2c(=O)[nH]1)N1CCCN(CCCc2ccccc2)CC1,train,4,0,1,379920 +neg,NEG-C016114,O=C(CCc1nc2ncccc2[nH]1)N(Cc1ccccc1)CC(O)c1ccccc1,train,8,0,1,493637 +neg,NEG-C016115,O=C(CCc1nnc2ccc(NCc3ccco3)nn12)N1CCN(c2ccccn2)CC1,train,8,0,1,338599 +neg,NEG-C016116,O=C(CCl)NCc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O,train,5,0,1,120062 +neg,NEG-C016117,O=C(CCl)Nc1cc(C(F)(F)F)ccc1-n1cncn1,train,8,0,1,19813 +neg,NEG-C016118,O=C(CCl)Nc1cccc(NC2=NS(=O)(=O)c3ccccc32)c1,train,5,0,1,83275 +neg,NEG-C016119,O=C(CCl)c1c[nH]c2ccccc12,train,5,0,1,7677 +neg,NEG-C016120,O=C(CCn1[nH]c(=O)c2ccccc2c1=O)OC1CCCCC1,train,7,0,1,524750 +neg,NEG-C016122,O=C(CCn1c(=O)c2ccccc2n(CC(=O)NC2CCCC2)c1=O)NCc1ccco1,train,8,0,1,356345 +neg,NEG-C016123,O=C(CCn1c(=O)oc2ccccc21)N/N=C/c1ccccc1,train,8,0,1,466111 +neg,NEG-C016124,O=C(CCn1c(=O)sc2ccccc21)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,train,8,0,1,307349 +neg,NEG-C016125,O=C(CCn1ccc2c(Br)cccc21)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,train,5,0,1,330969 +neg,NEG-C016126,O=C(CCn1ccc2c(Br)cccc21)N[C@@H](Cc1ccccc1)C(=O)O,train,5,0,1,278969 +neg,NEG-C016127,O=C(CCn1ccc2cc(Br)ccc21)N[C@@H](Cc1ccccc1)C(=O)O,train,5,0,1,278974 +neg,NEG-C016128,O=C(CCn1ccc2ccc(Br)cc21)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,train,5,0,1,330974 +neg,NEG-C016129,O=C(CCn1ccc2ccc(Br)cc21)N[C@@H](Cc1ccccc1)C(=O)O,train,5,0,1,278964 +neg,NEG-C016130,O=C(CCn1ccc2ccccc21)N1CCCCC1c1nc2ccccc2[nH]1,train,5,0,1,353666 +neg,NEG-C016131,O=C(CCn1ccc2ccccc21)NC(Cc1ccccc1)c1nc2ccccc2[nH]1,train,5,0,1,550878 +neg,NEG-C016132,O=C(CCn1ccc2cccnc21)N[C@@H]1CC(Cn2cccn2)C[C@H]1O,train,5,0,1,535157 +neg,NEG-C016133,O=C(CCn1cccc1)Nc1nc(-c2cccs2)cs1,train,8,0,1,59677 +neg,NEG-C016134,O=C(CCn1ccn2nccc2c1=O)NCc1ccc(F)cc1,train,5,0,1,123649 +neg,NEG-C016135,O=C(CCn1ccnc1)Nc1cccc(C(=O)N2CCCCC2C(=O)O)c1,train,8,0,1,260370 +neg,NEG-C016136,O=C(CCn1ccnn1)NC1(c2cccc(OC(F)(F)F)c2)CCOCC1,train,5,0,1,174534 +neg,NEG-C016137,O=C(CCn1ccnn1)Nc1ccc(Oc2ccc(F)cc2)c2ccncc12,train,8,0,1,275329 +neg,NEG-C016139,O=C(CCn1cnnn1)Nc1cc(-n2cccc2)ccc1Cl,train,7,0,1,59145 +neg,NEG-C016140,O=C(CCn1cnnn1)Nc1cc(Cl)ccc1-n1cncn1,train,8,0,1,22418 +neg,NEG-C016141,O=C(CCn1cnnn1)Nc1nc(-c2cccs2)cs1,train,8,0,1,10904 +neg,NEG-C016142,O=C(CF)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccc2ccccc12,train,8,0,1,349791 +neg,NEG-C016143,O=C(CN(Cc1ccccc1Cl)S(=O)(=O)c1ccc(Cl)cc1)N/N=C/c1ccc(F)cc1,train,8,0,1,328845 +neg,NEG-C016144,O=C(CN1C(=O)C2(CCCC2)NC[C@H]1c1cc(F)cc(F)c1)Nc1ccc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21,train,10,0,1,408467 +neg,NEG-C016145,O=C(CN1C(=O)C2C3CCC(C3)C2C1=O)Nc1cccc(Cl)c1,train,6,0,1,166278 +neg,NEG-C016146,O=C(CN1C(=O)C2CCCCN2c2ccc(S(=O)(=O)N3CCCC3)cc21)NCC1COCCO1,train,4,0,1,360207 +neg,NEG-C016147,O=C(CN1C(=O)CCC1=O)NC1(c2cccs2)CCOCC1,train,4,0,1,99643 +neg,NEG-C016148,O=C(CN1C(=O)CCC1=O)NCC(c1ccco1)n1cccn1,train,8,0,1,457738 +neg,NEG-C016149,O=C(CN1C(=O)NC2(CCCC2)C1=O)N[C@@H]1c2ccccc2C[C@@H]1O,train,8,0,1,221494 +neg,NEG-C016150,O=C(CN1C(=O)NC2(CCCCC2)C1=O)Nc1cccc(-c2cn[nH]c2)c1,train,8,0,1,257324 +neg,NEG-C016153,O=C(CN1C(=O)c2ccccc2C(F)(F)C1=O)Nc1ccccc1,train,5,0,1,156664 +neg,NEG-C016154,O=C(CN1C(=O)c2ccccc2C1=O)NCc1cccnc1-n1ccnc1,train,5,0,1,240637 +neg,NEG-C016156,O=C(CN1C(=O)c2cccnc2Oc2ccccc21)NCCc1c[nH]c2ccccc12,train,8,0,1,362516 +neg,NEG-C016159,O=C(CN1CCC(OCc2ccccc2)C1)Nc1cccc(-c2nn[nH]n2)c1,train,8,0,1,288067 +neg,NEG-C016162,O=C(CN1CCC(c2nnc(C(F)(F)F)o2)CC1)Nc1cccc(Cl)c1,train,8,0,1,516587 +neg,NEG-C016164,O=C(CN1CCC2(CC1)N=C(c1ccc(Br)cc1)C(=O)N2)NCc1ccccc1Cl,train,5,0,1,545093 +neg,NEG-C016165,O=C(CN1CCC2(CC1)N=C(c1cccc(F)c1)C(=O)N2)Nc1ccc(F)c(Cl)c1,train,5,0,1,541357 +neg,NEG-C016167,O=C(CN1CCC2(CC1)NC(=O)N(Cc1ccc(F)cc1)C2=O)NCC1CCCO1,train,8,0,1,488390 +neg,NEG-C016168,O=C(CN1CCC2(CC1)NC(=O)N(Cc1ccc(F)cc1)C2=O)NCCc1ccccc1,train,8,0,1,549166 +neg,NEG-C016169,O=C(CN1CCCC1)Nc1nc(-c2ccc(Cl)cc2)cs1,train,4,0,1,92183 +neg,NEG-C016171,O=C(CN1CCCCCC1=O)NC1CCN(c2ncc[nH]c2=O)C1,train,3,0,1,151637 +neg,NEG-C016172,O=C(CN1CCCCCC1=O)Nc1ccc(F)c(C(=O)O)c1,train,5,0,1,95719 +neg,NEG-C016175,O=C(CN1CCN(c2cccc(Cl)c2)C1=O)NC1CCS(=O)(=O)C1,train,5,0,1,98415 +neg,NEG-C016176,O=C(CN1CCN(c2cccc(Cl)c2)C1=O)NCc1cccnc1,train,8,0,1,522924 +neg,NEG-C016178,O=C(CN1CCN(c2ccccc2)CC1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1,train,6,0,1,279727 +neg,NEG-C016179,O=C(CN1CCN(c2ccnc(-c3nccs3)n2)CC1)Nc1ccccc1,train,5,0,1,254475 +neg,NEG-C016180,O=C(CN1CCN(c2nc3ccccc3s2)CC1)Nc1ccccc1,train,5,0,1,254318 +neg,NEG-C016181,O=C(CN1CCOCC1)Nc1nnc(-c2cccs2)s1,train,5,0,1,26974 +neg,NEG-C016182,O=C(CN1CCc2[nH]cnc2C12CCOCC2)NCc1cccs1,train,5,0,1,188172 +neg,NEG-C016185,O=C(CN1Cc2ccccc2C1=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,train,5,0,1,307321 +neg,NEG-C016188,O=C(CNC(=O)C1CC1)Nc1ccc(Cl)c(C(=O)O)c1,train,5,0,1,39608 +neg,NEG-C016189,O=C(CNC(=O)C1CC1)Nc1cccc2ncccc12,train,8,0,1,90422 +neg,NEG-C016190,O=C(CNC(=O)C1CCCCC1)Nc1nc2ccccc2[nH]1,train,8,0,1,519411 +neg,NEG-C016191,O=C(CNC(=O)C1CCCN(C(=O)c2ccncc2)C1)NCCc1ccccc1,train,5,0,1,341138 +neg,NEG-C016192,O=C(CNC(=O)C1CCCN1)Nc1ccc2cn[nH]c2c1,train,5,0,1,69666 +neg,NEG-C016194,O=C(CNC(=O)c1ccc(C2=NOC(c3cc(Cl)cc(C(F)(F)F)c3)(C(F)(F)F)C2)c2ccccc12)NCC(F)(F)F,train,5,0,1,383106 +neg,NEG-C016196,O=C(CNC(=O)c1ccc(F)c(F)c1)NC1CCCCNC1=O,train,8,0,1,95478 +neg,NEG-C016197,O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN(Cc2ccc(Cl)cc2)C1,train,5,0,1,310041 +neg,NEG-C016198,O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN(Cc2ccccc2)C1,train,8,0,1,312533 +neg,NEG-C016199,O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCNC1,train,8,0,1,65712 +neg,NEG-C016201,O=C(CNC(=O)c1ccccc1)NC1CCN(c2nc3cccnc3s2)CC1,train,8,0,1,285428 +neg,NEG-C016202,O=C(CNC(=O)c1ccccc1)NCCSc1ccc(C(=O)Nc2ccccc2)cn1,train,8,0,1,351269 +neg,NEG-C016203,O=C(CNC(=O)c1ccccc1)Nc1cnn(C2CCOC2)c1,train,8,0,1,135783 +neg,NEG-C016204,O=C(CNC(=O)c1ccccc1)OCc1cc(-c2ccc(F)cc2F)on1,train,5,0,1,239225 +neg,NEG-C016205,O=C(CNC(=O)c1ccco1)N/N=C/c1c[nH]c2ccccc12,train,8,0,1,121509 +neg,NEG-C016206,O=C(CNC(=O)c1cccs1)N/N=C/c1cccc(Cl)c1,train,8,0,1,57272 +neg,NEG-C016208,O=C(CNC(=O)c1cncc(-c2ccc(Cl)cc2)c1)NCC1CC1,train,8,0,1,208736 +neg,NEG-C016209,O=C(CNS(=O)(=O)c1ccc(C(=O)O)cc1)NC1CC1,train,5,0,1,26845 +neg,NEG-C016210,O=C(CNS(=O)(=O)c1ccc(Cl)cc1)OCc1ccccc1,train,5,0,1,512758 +neg,NEG-C016211,O=C(CNc1ccc(C(F)(F)F)cn1)NCc1ccccc1,train,8,0,1,87367 +neg,NEG-C016214,O=C(CO)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncn2)CC1,train,8,0,1,281492 +neg,NEG-C016215,O=C(CO)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(O)(C(=O)O)C[C@@H]1O,train,5,0,1,18795 +neg,NEG-C016216,O=C(CO)[C@@H](O)[C@H](O)[C@@H](O)CO,train,5,0,1,428902 +neg,NEG-C016217,O=C(CO)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,train,10,0,1,429247 +neg,NEG-C016218,O=C(COC(=O)Cc1coc2ccc3ccccc3c12)Nc1nnc(-c2ccccc2)o1,train,3,0,1,361674 +neg,NEG-C016219,O=C(COC(=O)c1ccc(F)cc1F)Nc1cc(F)cc(F)c1,train,8,0,1,115667 +neg,NEG-C016220,O=C(COC(=O)c1ccc(O)cc1O)c1ccc2ccccc2c1,train,8,0,1,532535 +neg,NEG-C016222,O=C(COC(=O)c1ccsc1)NCc1ccc(Br)cc1,train,4,0,1,57040 +neg,NEG-C016224,O=C(COCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)Nc1ccc(Cl)cc1C(=O)O,train,8,0,1,552925 +neg,NEG-C016225,O=C(COCC(=O)Nc1ccc(Cl)cc1C(=O)O)Nc1cccc(-c2ccoc2)c1,train,5,0,1,303960 +neg,NEG-C016227,O=C(COc1c(Cl)cc(Cl)cc1Cl)N/N=C/c1ccc[nH]1,train,3,0,1,35841 +neg,NEG-C016228,O=C(COc1ccc(-c2ccccc2)cc1)Nc1ccc(C(=O)N2CCOCC2)cc1,train,5,0,1,375676 +neg,NEG-C016229,O=C(COc1ccc(Br)cc1)N/N=C/c1ccc[nH]1,train,5,0,1,37610 +neg,NEG-C016231,O=C(COc1ccc(Cl)cc1)NCCS(=O)(=O)N1CCN(c2ccccc2)CC1,train,5,0,1,291703 +neg,NEG-C016232,O=C(COc1ccc(Cl)cc1)NCc1cncc(-c2ccco2)c1,train,8,0,1,201334 +neg,NEG-C016233,O=C(COc1ccc(Cl)cc1)NCc1nnnn1-c1ccccc1,train,8,0,1,120207 +neg,NEG-C016234,O=C(COc1ccc(Cl)cc1)Nc1ccc2c(c1)CCC(=O)N2,train,5,0,1,161184 +neg,NEG-C016235,O=C(COc1ccc(Cl)cc1)Nc1ccc2c(c1)N(C(=O)c1ccccc1)CCC2,train,8,0,1,493528 +neg,NEG-C016236,O=C(COc1ccc(Cl)cc1)Nc1ccc2ncsc2c1,train,8,0,1,82236 +neg,NEG-C016238,O=C(COc1ccc(Cl)cc1Br)Nc1nccs1,train,5,0,1,19737 +neg,NEG-C016239,O=C(COc1ccc(Cl)cc1Cl)NCC(O)c1ccc(-c2ccco2)cc1,train,5,0,1,276074 +neg,NEG-C016246,O=C(COc1ccc(F)c(F)c1)Nc1cnc(-c2cccnc2)nc1,train,8,0,1,156674 +neg,NEG-C016247,O=C(COc1ccc(F)cc1)NC1CN(c2cnccn2)C1,train,8,0,1,90122 +neg,NEG-C016248,O=C(COc1ccc(F)cc1)NCC(=O)N1CCOC(c2ccccc2)C1,train,5,0,1,482646 +neg,NEG-C016250,O=C(COc1ccc(F)cc1)NCCn1cc(-c2ccncc2)cn1,train,8,0,1,206626 +neg,NEG-C016251,O=C(COc1ccc(F)cc1)NCc1ccnc(-c2ccco2)c1,train,5,0,1,201834 +neg,NEG-C016252,O=C(COc1ccc(F)cc1)N[C@H]1CCC(=O)N[C@@H]1c1ccccc1,train,5,0,1,248741 +neg,NEG-C016253,O=C(COc1ccc(F)cc1)Nc1ccc(-n2cnnn2)cc1,train,8,0,1,83857 +neg,NEG-C016254,O=C(COc1ccc(F)cc1)Nc1cnn(C2CCOCC2)c1,train,5,0,1,517658 +neg,NEG-C016255,O=C(COc1ccc(F)cc1Cl)NCc1ccc(-n2ccnc2)nc1,train,8,0,1,158679 +neg,NEG-C016256,O=C(COc1ccc(I)cc1)NCc1ccc(C(=O)O)cc1,train,8,0,1,120947 +neg,NEG-C016258,O=C(COc1ccc(S(=O)(=O)NCc2ccccc2)cc1Cl)NCC1CCCO1,train,8,0,1,288769 +neg,NEG-C016259,O=C(COc1ccc2c(-c3ccccc3)cc(=O)oc2c1)NC(Cc1c[nH]c2ccc(O)cc12)C(=O)O,train,8,0,1,397551 +neg,NEG-C016260,O=C(COc1ccc2c(-c3ccccc3)cc(=O)oc2c1)NC(Cc1c[nH]c2ccccc12)C(=O)O,train,5,0,1,552832 +neg,NEG-C016261,O=C(COc1ccc2c(-c3ccccc3)cc(=O)oc2c1)NC(Cc1ccccc1)C(=O)O,train,8,0,1,383541 +neg,NEG-C016262,O=C(COc1ccc2c(c1)NC(=O)CC2)NCCn1cccc1,train,5,0,1,175541 +neg,NEG-C016263,O=C(COc1ccc2c3c(c(=O)oc2c1)CCC3)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O,train,5,0,1,374438 +neg,NEG-C016264,O=C(COc1ccc2c3c(c(=O)oc2c1)CCCC3)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O,train,5,0,1,385311 +neg,NEG-C016266,O=C(COc1ccc2ccccc2c1)NC1CCCCC1NC(=O)COc1ccc2ccccc2c1,train,5,0,1,405722 +neg,NEG-C016267,O=C(COc1ccc2ccccc2c1)NCCc1cccc(O)c1,train,8,0,1,280784 +neg,NEG-C016268,O=C(COc1ccc2ccccc2c1)NNC(=O)C1CCCC1,train,8,0,1,217416 +neg,NEG-C016269,O=C(COc1cccc(Br)c1)N/N=C/c1cccs1,train,5,0,1,36328 +neg,NEG-C016270,O=C(COc1cccc(Cl)c1)N/N=C/c1ccc2c(c1)OCO2,train,5,0,1,515636 +neg,NEG-C016275,O=C(COc1ccccc1)NC1CC(=O)N(c2ccccc2)C1,train,8,0,1,210265 +neg,NEG-C016278,O=C(COc1ccccc1)NNC(=S)Nc1ccc(F)cc1,train,8,0,1,87650 +neg,NEG-C016279,O=C(COc1ccccc1)Nc1ccc(Oc2ccccc2)cc1,train,5,0,1,276960 +neg,NEG-C016280,O=C(COc1ccccc1)Nc1ccc2c(c1)N(C(=O)C1CC1)CCC2,train,5,0,1,313169 +neg,NEG-C016281,O=C(COc1ccccc1)Nc1cccc(C(=O)NCc2ccco2)c1,train,8,0,1,278026 +neg,NEG-C016282,O=C(COc1ccccc1)Nc1cccc(OCC2CCCO2)c1,train,5,0,1,257659 +neg,NEG-C016283,O=C(COc1ccccc1)Nc1cnc(N2CCOCC2)nc1,train,8,0,1,135801 +neg,NEG-C016285,O=C(COc1ccccc1)Nc1nnc(-c2cc(Cl)ccc2Cl)o1,train,8,0,1,116236 +neg,NEG-C016286,O=C(COc1ccccc1)Nc1nnc(Cc2ccc(F)cc2)o1,train,8,0,1,159461 +neg,NEG-C016287,O=C(COc1ccccc1-c1ccccc1)NNC(=S)NC(=O)c1ccc(F)cc1,train,5,0,1,329181 +neg,NEG-C016288,O=C(COc1ccccc1Cl)NC(=S)N1CCc2ccccc21,train,8,0,1,161112 +neg,NEG-C016289,O=C(COc1ccccc1Cl)NCCNC(=O)c1cccnc1,train,5,0,1,125710 +neg,NEG-C016290,O=C(COc1ccccc1F)NCC(O)c1ccc(-c2cccs2)s1,train,5,0,1,203827 +neg,NEG-C016291,O=C(COc1ccccc1F)Nc1ccc2c(c1)CN(C(=O)c1cccs1)CC2,train,8,0,1,330276 +neg,NEG-C016292,O=C(COc1ccnc2c1CCCC2)NCc1ccccc1F,train,8,0,1,213110 +neg,NEG-C016293,O=C(CS(=O)(=O)C1CCCC1)NC1CCC(F)(F)CC1,train,8,0,1,51797 +neg,NEG-C016294,O=C(CS(=O)(=O)c1ccc(Br)cc1)Nc1cccc2nsnc12,train,8,0,1,55070 +neg,NEG-C016295,O=C(CS(=O)(=O)c1ccc(Cl)cc1)Nc1ccc(C(F)(F)F)cc1,train,5,0,1,82153 +neg,NEG-C016296,O=C(CS(=O)(=O)c1ccc(Cl)cc1)Nc1ccc(Cl)cn1,train,8,0,1,35723 +neg,NEG-C016297,O=C(CS(=O)(=O)c1ccc(Cl)cc1)Nc1ncn[nH]1,train,13,0,1,8922 +neg,NEG-C016299,O=C(CS(=O)(=O)c1ccc(Cl)cc1)c1ccc(Cl)s1,train,8,0,1,34518 +neg,NEG-C016300,O=C(CS(=O)(=O)c1ccc(F)cc1)NCc1ccccc1,train,8,0,1,87792 +neg,NEG-C016303,O=C(CS(=O)(=O)c1cccs1)NCCc1ccccc1,train,5,0,1,64909 +neg,NEG-C016304,O=C(CS(=O)(=O)c1cn(CC(=O)N2CCCC2)c2ccccc12)Nc1cccc(Cl)c1,train,8,0,1,333413 +neg,NEG-C016305,O=C(CS(=O)(=O)c1cn(Cc2ccc(Cl)cc2)c2ccccc12)N1CCOCC1,train,7,0,1,310170 +neg,NEG-C016306,O=C(CSC1=NCCS1)Nc1nc(-c2ccc(Cl)cc2)cs1,train,5,0,1,57446 +neg,NEG-C016307,O=C(CSC1CC(=O)N(c2ccc(F)cc2)C1=O)Nc1cccc(F)c1,train,5,0,1,199975 +neg,NEG-C016308,O=C(CSCC(=O)NC1CCCCC1)Nc1ccc(F)cc1,train,8,0,1,145091 +neg,NEG-C016310,O=C(CSCc1cc(=O)[nH]c(=O)[nH]1)c1ccc(Cl)cc1Cl,train,5,0,1,35718 +neg,NEG-C016312,O=C(CSCc1ccc2nsnc2c1)Nc1ccccc1,train,8,0,1,456296 +neg,NEG-C016313,O=C(CSCc1ccccc1)NCC1(O)CCCc2sccc21,train,5,0,1,530765 +neg,NEG-C016314,O=C(CSCc1nc2ccccc2[nH]1)NCc1ccccc1,train,8,0,1,168357 +neg,NEG-C016316,O=C(CSc1cc(N2CCN(c3ccccc3F)CC2)ncn1)NCc1cccs1,train,5,0,1,312875 +neg,NEG-C016318,O=C(CSc1ccc(-c2ccc(Cl)cc2)nn1)NCc1ccccc1,train,4,0,1,240950 +neg,NEG-C016319,O=C(CSc1ccc(-c2cccnc2)nn1)Nc1cc(Cl)ccc1Cl,train,8,0,1,156411 +neg,NEG-C016320,O=C(CSc1ccc(-c2ccco2)nn1)N1CCOCC1,train,5,0,1,64130 +neg,NEG-C016321,O=C(CSc1ccc(Br)cc1)Nc1cn(CCc2ccccc2)nc1C(=O)O,train,5,0,1,277072 +neg,NEG-C016323,O=C(CSc1ccc(Cl)cc1)Nc1ccc2c(c1)OCO2,train,8,0,1,512060 +neg,NEG-C016324,O=C(CSc1ccc(Cl)cc1)Nc1cccc2ncccc12,train,8,0,1,157427 +neg,NEG-C016325,O=C(CSc1ccc(Cl)cc1)Nc1nc2c(s1)CCC2,train,10,0,2,58974 +neg,NEG-C016326,O=C(CSc1ccc(F)cc1)NCC(O)c1ccsc1,train,13,0,2,61360 +neg,NEG-C016328,O=C(CSc1ccc(N2CCCC2)nn1)Nc1ccc(Cl)cc1,train,5,0,1,462246 +neg,NEG-C016330,O=C(CSc1ccccc1)N1CCc2nc3cc(-c4ccccc4)[nH]n3c(=O)c2C1,train,8,0,1,491643 +neg,NEG-C016333,O=C(CSc1ccccn1)N/N=C/c1cccc(Oc2ccccc2)c1,train,5,0,1,276726 +neg,NEG-C016334,O=C(CSc1ccccn1)Nc1nnc(C(F)(F)F)s1,train,8,0,1,6867 +neg,NEG-C016335,O=C(CSc1ccncc1)Nc1ccc(OCc2nnc(-c3ccccc3)o2)cc1,train,9,0,1,489114 +neg,NEG-C016336,O=C(CSc1n[nH]c(-c2ccccc2Cl)n1)c1ccc(Br)cc1,train,8,0,1,116113 +neg,NEG-C016337,O=C(CSc1nc(-c2ccc(F)cc2)cc(C(F)(F)F)n1)NCCN1CCOCC1,train,3,0,1,251816 +neg,NEG-C016338,O=C(CSc1nc(-c2ccccc2)[nH]c1S(=O)(=O)c1ccccc1)N1CCCCC1,train,8,0,1,336229 +neg,NEG-C016340,O=C(CSc1nc(=O)c(Cc2cccnc2)n[nH]1)c1cccs1,train,5,0,1,84329 +neg,NEG-C016342,O=C(CSc1nc(=O)cc(C(F)(F)F)[nH]1)N1CCCC1,train,16,0,1,12693 +neg,NEG-C016344,O=C(CSc1nc(=O)n(Cc2ccncc2)c2c1CCCC2)NCC1CCCO1,train,5,0,1,322065 +neg,NEG-C016347,O=C(CSc1nc2c(oc3ccccc32)c(=O)n1CC1CCCO1)NCc1ccc(F)cc1,train,5,0,1,363594 +neg,NEG-C016348,O=C(CSc1nc2cc(Cl)ccc2s1)Nc1ccccc1,train,5,0,1,82418 +neg,NEG-C016349,O=C(CSc1nc2cc(Cl)ccc2s1)Nc1nccs1,train,2,0,1,34557 +neg,NEG-C016350,O=C(CSc1nc2ccccc2[nH]1)N1CCN(c2cccc(C(F)(F)F)c2)CC1,train,8,0,1,279642 +neg,NEG-C016354,O=C(CSc1nc2ccccc2s1)Nc1nncs1,train,5,0,1,20251 +neg,NEG-C016358,O=C(CSc1ncnc2c1[nH]c1ccc(Br)cc12)NC1CCCCC1,train,5,0,1,212279 +neg,NEG-C016359,O=C(CSc1ncnc2nc[nH]c12)Nc1cccc2nsnc12,train,8,0,1,55002 +neg,NEG-C016360,O=C(CSc1ncnc2nc[nH]c12)Nc1ccccc1Cl,train,8,0,1,35930 +neg,NEG-C016361,O=C(CSc1ncnc2sc3c(c12)CCC3)Nc1cccc(C(F)(F)F)c1,train,8,0,1,527264 +neg,NEG-C016362,O=C(CSc1nnc(-c2cccc(F)c2)n1C1CCCCC1)Nc1ncn[nH]1,train,8,0,1,216927 +neg,NEG-C016363,O=C(CSc1nnc(-c2cccc(F)c2)o1)Nc1ccccc1C(=O)c1ccccc1,train,5,0,1,347686 +neg,NEG-C016365,O=C(CSc1nnc(-c2cccnc2)o1)Nc1ccccn1,train,5,0,1,508930 +neg,NEG-C016367,O=C(CSc1nnc(-c2ccncc2)n1-c1cccc(C(F)(F)F)c1)NC(=O)Nc1ccccc1,train,8,0,1,347876 +neg,NEG-C016370,O=C(CSc1nnnn1-c1ccccc1)Nc1ncn[nH]1,train,5,0,1,10933 +neg,NEG-C016372,O=C(C[C@@H]1C(C(=O)O)=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C1=C\CO)OCCc1ccc(O)cc1,train,5,0,1,370613 +neg,NEG-C016374,O=C(C[C@@H]1NC(=O)c2ccccc2NC1=O)Nc1n[nH]c(CCc2c[nH]c3ccccc23)n1,train,8,0,1,350309 +neg,NEG-C016377,O=C(C[C@H]1NCCC[C@@H]1O)Cn1cnc2ccccc2c1=O,train,3,0,1,138708 +neg,NEG-C016378,O=C(Cc1[nH]nc2ccccc12)N1Cc2ncccc2N2CCC[C@H]2C1,train,4,0,1,285202 +neg,NEG-C016379,O=C(Cc1[nH]nc2ccccc12)Nc1cc(C2CC3CCC2C3)[nH]n1,train,8,0,1,256827 +neg,NEG-C016381,O=C(Cc1c(Sc2cccc(F)c2)[nH]c2ccccc12)N1CCN(c2ncccn2)CC1,train,6,0,1,363644 +neg,NEG-C016382,O=C(Cc1c[nH]c2cc(Cl)ccc12)NCC1CCOC1,train,5,0,1,458165 +neg,NEG-C016383,O=C(Cc1c[nH]c2ccc(F)cc12)NC1CCCN(Cc2ccc(F)cc2F)C1=O,train,8,0,1,331168 +neg,NEG-C016384,O=C(Cc1c[nH]c2ccccc12)N1CC(N2CC3CCCC3C2)C1,train,1,0,1,294636 +neg,NEG-C016386,O=C(Cc1c[nH]c2ccccc12)N1CCN(C(=O)c2cc(-c3ccncc3)n[nH]2)CC1,train,8,0,1,351495 +neg,NEG-C016387,O=C(Cc1c[nH]c2ccccc12)N1CCN(S(=O)(=O)c2cccc3nonc23)CC1,train,5,0,1,280701 +neg,NEG-C016390,O=C(Cc1c[nH]c2ccccc12)NC1CN(c2ccccn2)C1,train,8,0,1,211371 +neg,NEG-C016391,O=C(Cc1c[nH]c2ccccc12)NC1CN2CCC1CC2,train,3,0,1,182772 +neg,NEG-C016392,O=C(Cc1c[nH]c2ccccc12)NCC(c1cccnc1)S(=O)(=O)c1ccccc1,train,5,0,1,349950 +neg,NEG-C016393,O=C(Cc1c[nH]c2ccccc12)N[C@@H]1c2ccccc2C[C@@H]1O,train,8,0,1,245947 +neg,NEG-C016397,O=C(Cc1c[nH]c2ncccc12)NC1(c2ccc(Cl)cc2)CCC1,train,5,0,1,244797 +neg,NEG-C016398,O=C(Cc1c[nH]c2ncccc12)NCc1cc(Cl)ccn1,train,5,0,1,512316 +neg,NEG-C016399,O=C(Cc1c[nH]c2ncccc12)NCc1ccc(C(F)(F)F)cc1,train,5,0,1,159175 +neg,NEG-C016401,O=C(Cc1cc(=O)nc(SCc2ccc(F)cc2)[nH]1)NCC1CCCCC1,train,5,0,1,292013 +neg,NEG-C016402,O=C(Cc1cc(=O)oc2cc(O)ccc12)N[C@H](CSCc1ccccc1)C(=O)O,train,5,0,1,307685 +neg,NEG-C016403,O=C(Cc1cc(Cl)cc2c1OCC2)N1CCCC(c2ccn[nH]2)C1,train,5,0,1,216043 +neg,NEG-C016404,O=C(Cc1cc2ccccc2[nH]c1=O)N1CCN(CCc2ccccc2)CC1,train,5,0,1,354711 +neg,NEG-C016405,O=C(Cc1ccc(-n2c(=O)[nH]c3ccsc3c2=O)cc1)N1CCC(N2CCCCC2)CC1,train,5,0,1,368947 +neg,NEG-C016406,O=C(Cc1ccc(-n2cnnn2)cc1)Nc1cnn(CC2CCCO2)c1,train,5,0,1,468806 +neg,NEG-C016407,O=C(Cc1ccc(Br)cc1)NC1CCC12CCOCC2,train,3,0,1,141108 +neg,NEG-C016410,O=C(Cc1ccc(Br)cc1)NS(=O)(=O)c1ccc(F)c2ncccc12,train,5,0,1,156317 +neg,NEG-C016411,O=C(Cc1ccc(Br)cc1)NS(=O)(=O)c1cccs1,train,8,0,1,21496 +neg,NEG-C016412,O=C(Cc1ccc(C(F)(F)F)cc1)N1CCc2[nH]cnc2C12CCOCC2,train,8,0,1,251702 +neg,NEG-C016413,O=C(Cc1ccc(Cl)cc1)NC(c1ccccc1)c1ccccc1,train,4,0,1,304936 +neg,NEG-C016414,O=C(Cc1ccc(Cl)cc1)NC1(C(=O)O)CCSC1,train,5,0,1,41394 +neg,NEG-C016416,O=C(Cc1ccc(Cl)cc1)NCCCNC(=O)c1ccco1,train,8,0,1,462203 +neg,NEG-C016417,O=C(Cc1ccc(Cl)cc1)NCCNC(=O)c1cccs1,train,8,0,1,89242 +neg,NEG-C016418,O=C(Cc1ccc(Cl)cc1)NS(=O)(=O)c1cccc(-n2cnnn2)c1,train,8,0,1,83449 +neg,NEG-C016420,O=C(Cc1ccc(Cl)cc1)Nc1cnc(N2CCCCC2)nc1,train,8,0,1,468427 +neg,NEG-C016422,O=C(Cc1ccc(Cl)s1)Nc1nc2ccccc2s1,train,5,0,1,54728 +neg,NEG-C016423,O=C(Cc1ccc(F)c(F)c1)N[C@@H](CO)C(=O)O,train,8,0,1,11334 +neg,NEG-C016424,O=C(Cc1ccc(F)cc1)N/N=C/c1ccc(Cl)cc1Cl,train,8,0,1,82050 +neg,NEG-C016425,O=C(Cc1ccc(F)cc1)NCC(O)(c1ccco1)C1CC1,train,5,0,1,171229 +neg,NEG-C016426,O=C(Cc1ccc(F)cc1)NCC1(O)CSCCSC1,train,5,0,1,71355 +neg,NEG-C016428,O=C(Cc1ccc(F)cc1)NCc1ccc(C(=O)O)c(C2CC2)n1,train,5,0,1,206334 +neg,NEG-C016429,O=C(Cc1ccc(F)cc1)NCc1nnnn1C1CCCCC1,train,5,0,1,142018 +neg,NEG-C016430,O=C(Cc1ccc(F)cc1)NN=Cc1ccc2c(c1)OCO2,train,5,0,1,119145 +neg,NEG-C016431,O=C(Cc1ccc(F)cc1)Nc1c(C(=O)Nc2ccc3c(c2)OCCO3)oc2ccccc12,train,8,0,1,373398 +neg,NEG-C016432,O=C(Cc1ccc(F)cc1)Nc1ccc(N2CCCCC2=O)cc1,train,5,0,1,478933 +neg,NEG-C016433,O=C(Cc1ccc(F)cc1)Nc1ccc2c(c1)N(S(=O)(=O)c1cccs1)CCC2,train,5,0,1,306722 +neg,NEG-C016434,O=C(Cc1ccc(F)cc1)Nc1cccc(C2OCCCO2)c1,train,4,0,1,209815 +neg,NEG-C016435,O=C(Cc1ccc(F)cc1)Nc1nc2c(Cl)cccc2s1,train,8,0,1,455789 +neg,NEG-C016436,O=C(Cc1ccc(F)cc1)Nc1nnc(C(F)(F)F)s1,train,8,0,1,19653 +neg,NEG-C016437,O=C(Cc1ccc(F)cc1F)NC1CN(c2cnccn2)C1,train,5,0,1,512763 +neg,NEG-C016438,O=C(Cc1ccc(NC(=O)C2(c3ccccc3)CCOCC2)cc1)NCc1cccs1,train,8,0,1,377168 +neg,NEG-C016440,O=C(Cc1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCOCC1,train,5,0,1,311377 +neg,NEG-C016442,O=C(Cc1ccc(OC(F)(F)F)cc1)N1CCc2nc3cc[nH]n3c(=O)c2C1,train,8,0,1,201700 +neg,NEG-C016443,O=C(Cc1ccc2c(c1)CCO2)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,train,5,0,1,308726 +neg,NEG-C016444,O=C(Cc1ccc2c(c1)OCCCO2)N[C@@H](Cc1ccccc1)C(=O)O,train,5,0,1,285953 +neg,NEG-C016447,O=C(Cc1ccc2ccccc2c1)Nc1cc(C2CCC2)[nH]n1,train,8,0,1,479076 +neg,NEG-C016449,O=C(Cc1ccc2cn[nH]c2c1)Nc1cc(C2CCOCC2)[nH]n1,train,8,0,1,177152 +neg,NEG-C016450,O=C(Cc1cccc(C(=O)O)c1)NC1CCN(C(=O)c2ccccc2F)CC1,train,8,0,1,310633 +neg,NEG-C016451,O=C(Cc1cccc(C(F)(F)F)c1)N/N=C/c1cccn1-c1ccc(I)cc1,train,1,0,1,274498 +neg,NEG-C016452,O=C(Cc1cccc(C(F)(F)F)c1)N1CCc2nc[nH]c2C1,train,8,0,1,87401 +neg,NEG-C016454,O=C(Cc1cccc(Cl)c1)Nc1c[nH]ccc1=O,train,5,0,1,36474 +neg,NEG-C016455,O=C(Cc1cccc(Cl)c1)Nc1n[nH]c2cccc(F)c12,train,8,0,1,82163 +neg,NEG-C016456,O=C(Cc1cccc(F)c1)NC1CCc2n[nH]c(=O)cc2C1,train,8,0,1,126488 +neg,NEG-C016457,O=C(Cc1cccc(F)c1)NCC(=O)N1CCNC(=O)C1c1ccccc1F,train,5,0,1,279364 +neg,NEG-C016461,O=C(Cc1cccc(O)c1)N1CCC(C(=O)N2CCOCC2)CC1,train,8,0,1,231107 +neg,NEG-C016462,O=C(Cc1cccc2ccccc12)NCCn1ccn2nccc12,train,5,0,1,246849 +neg,NEG-C016463,O=C(Cc1cccc2ccccc12)NCc1cncc(-c2ccsc2)c1,train,5,0,1,544600 +neg,NEG-C016464,O=C(Cc1cccc2ccccc12)Nc1cc(-c2ccccn2)no1,train,6,0,1,274740 +neg,NEG-C016467,O=C(Cc1cccc2ccccc12)Nc1onc2c1CCCC2,train,5,0,1,246006 +neg,NEG-C016468,O=C(Cc1ccccc1)N/N=C/c1ccc(Br)cc1,train,5,0,1,84891 +neg,NEG-C016469,O=C(Cc1ccccc1)N1CCC(c2nc3ccccc3[nH]2)CC1,train,8,0,1,538922 +neg,NEG-C016470,O=C(Cc1ccccc1)NC(=S)Nc1ccc(Cl)cn1,train,5,0,1,57398 +neg,NEG-C016471,O=C(Cc1ccccc1)NC(c1ccccc1)c1nc2ccccc2[nH]1,train,5,0,1,330380 +neg,NEG-C016472,O=C(Cc1ccccc1)NCC(=O)OCC(=O)c1ccc(F)cc1,train,5,0,1,203845 +neg,NEG-C016473,O=C(Cc1ccccc1)NCCCNC(=O)Cc1ccccc1,train,5,0,1,258891 +neg,NEG-C016475,O=C(Cc1ccccc1)NNC(=O)Nc1cccc(Cl)c1,train,8,0,1,512669 +neg,NEG-C016476,O=C(Cc1ccccc1)NNC(=O)c1ccc(Br)o1,train,2,0,1,36368 +neg,NEG-C016477,O=C(Cc1ccccc1)Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1,train,8,0,1,479894 +neg,NEG-C016478,O=C(Cc1ccccc1)Nc1ccc2c(c1)oc1ccccc12,train,8,0,1,537124 +neg,NEG-C016479,O=C(Cc1ccccc1)Nc1cccc(-c2nc3ccccc3o2)c1,train,5,0,1,303626 +neg,NEG-C016480,O=C(Cc1ccccc1)Nc1ncc(Cc2ccccc2)s1,train,5,0,1,527826 +neg,NEG-C016481,O=C(Cc1ccccc1)Nc1nnc(-c2ccccc2Cl)s1,train,7,0,1,117120 +neg,NEG-C016482,O=C(Cc1ccccc1)Nc1nnc(CCSCCc2nnc(NC(=O)Cc3ccccc3)s2)s1,train,8,0,1,365883 +neg,NEG-C016483,O=C(Cc1ccccc1)Nc1nnc(NC2CCN(c3nnc(NC(=O)Cc4ccccc4)s3)CC2)s1,train,5,0,1,377664 +neg,NEG-C016484,O=C(Cc1ccccc1)c1ccc(OC2OC(CO)C(O)C(O)C2O)cc1O,train,5,0,1,288516 +neg,NEG-C016485,O=C(Cc1ccccc1Br)N1CCN(c2ccnc(C(F)(F)F)c2)C(=O)C1,train,2,0,1,527314 +neg,NEG-C016487,O=C(Cc1ccccc1Cl)NNC(=O)Nc1ccccc1,train,8,0,1,512682 +neg,NEG-C016489,O=C(Cc1ccccc1Cl)Nc1nc2ccccc2s1,train,5,0,1,82343 +neg,NEG-C016490,O=C(Cc1ccccc1F)N1CCc2[nH]cnc2C1c1ccccc1,train,5,0,1,277575 +neg,NEG-C016491,O=C(Cc1ccccc1F)N1CCc2c(nc3cc[nH]n3c2=O)C1,train,5,0,1,522274 +neg,NEG-C016492,O=C(Cc1ccccc1F)NCC(=O)Nc1nc2ccccc2[nH]1,train,8,0,1,522266 +neg,NEG-C016494,O=C(Cc1cccnc1)NC(CO)c1ccccc1,train,3,0,1,93248 +neg,NEG-C016495,O=C(Cc1cccnc1)NC1CN(c2ncnc3ccsc23)C1,train,7,0,1,462000 +neg,NEG-C016496,O=C(Cc1cccnc1)NCc1cn(-c2ccccc2)nc1-c1ccc(F)cc1,train,4,0,1,491542 +neg,NEG-C016497,O=C(Cc1cccs1)N1CCc2nc3cc[nH]n3c(=O)c2C1,train,8,0,1,88317 +neg,NEG-C016498,O=C(Cc1cccs1)NCC1(O)CCOc2ccccc21,train,8,0,1,132590 +neg,NEG-C016499,O=C(Cc1cccs1)NCCC(O)c1cc2ccccc2o1,train,5,0,1,169466 +neg,NEG-C016501,O=C(Cc1cccs1)Nc1cnc2cc(C(F)(F)F)nn2c1,train,8,0,1,54857 +neg,NEG-C016502,O=C(Cc1cccs1)Nc1cnn(CC2CCOCC2)c1,train,5,0,1,102903 +neg,NEG-C016504,O=C(Cc1ccn[nH]1)N1CCC(c2n[nH]c(=O)o2)CC1,train,5,0,1,450202 +neg,NEG-C016505,O=C(Cc1ccsc1)NCC(O)c1ccc2c(c1)CCO2,train,7,0,1,132606 +neg,NEG-C016507,O=C(Cc1ccsc1)NCc1nnc2cc(C(F)(F)F)ccn12,train,5,0,1,56408 +neg,NEG-C016508,O=C(Cc1ccsc1)N[C@H]1CCN(C(=O)c2ccc3cc[nH]c3c2)C1,train,5,0,1,249429 +neg,NEG-C016509,O=C(Cc1ccsc1)Nc1cnn(CC2CCCCO2)c1,train,4,0,1,102949 +neg,NEG-C016510,O=C(Cc1cn(-c2ccccc2)nc1-c1ccc(F)cc1)NCC(=O)Nc1cccnc1,train,8,0,1,362273 +neg,NEG-C016511,O=C(Cc1cn2c(n1)CCCC2)NCc1ccc(C(=O)O)cc1,train,5,0,1,175391 +neg,NEG-C016512,O=C(Cc1csc(-c2c(Cl)cccc2Cl)n1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,train,5,0,1,328475 +neg,NEG-C016513,O=C(Cc1csc(-c2c(Cl)cccc2Cl)n1)N[C@@H](Cc1ccccc1)C(=O)O,train,5,0,1,275123 +neg,NEG-C016515,O=C(Cc1csc(-c2ccc(Cl)cc2)n1)N[C@@H](Cc1ccccc1)C(=O)O,train,5,0,1,276146 +neg,NEG-C016516,O=C(Cc1csc(-c2ccc(F)cc2)n1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,train,5,0,1,329196 +neg,NEG-C016518,O=C(Cc1csc(-c2cccc(Cl)c2)n1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,train,8,0,1,328899 +neg,NEG-C016519,O=C(Cc1csc(-c2ccccc2)n1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,train,5,0,1,330522 +neg,NEG-C016520,O=C(Cc1csc(-c2ccccc2)n1)N[C@@H](Cc1ccccc1)C(=O)O,train,5,0,1,277995 +neg,NEG-C016521,O=C(Cc1csc(-c2ccccc2Cl)n1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,train,8,0,1,328891 +neg,NEG-C016525,O=C(Cc1csc(NC(=O)C2CC2)n1)NCc1ccc(Cl)cc1,train,8,0,1,125660 +neg,NEG-C016527,O=C(Cc1csc(NC(=O)c2ccccc2)n1)Nc1cccc(Br)c1,train,8,0,1,199578 +neg,NEG-C016528,O=C(Cc1csc(Nc2ccc(F)cc2)n1)N1CCCC1,train,5,0,1,93008 +neg,NEG-C016529,O=C(Cc1csc(Nc2cccc(Cl)c2)n1)N1CCN(c2ccccn2)CC1,train,5,0,1,281557 +neg,NEG-C016530,O=C(Cc1csc(Nc2cccc(Cl)c2)n1)NCCc1ccccc1,train,8,0,1,533206 +neg,NEG-C016532,O=C(Cc1csc(Nc2ccccc2)n1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,train,4,0,1,353767 +neg,NEG-C016533,O=C(Cc1n[nH]c(=O)c2ccccc12)N1CCOC(C(F)(F)F)C1,train,5,0,1,456488 +neg,NEG-C016534,O=C(Cc1n[nH]c(=O)c2ccccc12)NC1CCN(c2ccccn2)C1,train,5,0,1,250148 +neg,NEG-C016535,O=C(Cc1n[nH]c(=O)c2ccccc12)N[C@H](CO)Cc1ccccc1,train,1,0,1,533521 +neg,NEG-C016537,O=C(Cc1n[nH]c2c1CCCC2)NC1CCCN(C(=O)N2CCCC2)C1,train,8,0,1,272063 +neg,NEG-C016540,O=C(Cc1nc(C2CCOCC2)n[nH]1)NCCCC1CCCC1,train,8,0,1,197129 +neg,NEG-C016542,O=C(Cc1nnc(-c2ccc3ncccc3c2)o1)Nc1ccc(OC(F)(F)F)cc1,train,8,0,1,273708 +neg,NEG-C016545,O=C(Cn1c(-c2ccccn2)nc2ccccc21)Nc1ccc(OC(F)(F)F)cc1,train,8,0,1,485490 +neg,NEG-C016546,O=C(Cn1c(=O)[nH]c2ccccc21)N1CCCN(C(=O)c2ccccc2)CC1,train,8,0,1,313778 +neg,NEG-C016547,O=C(Cn1c(=O)cnc2cc(C(=O)NC3CC3)ccc21)Nc1ccc(Cl)cc1,train,8,0,1,481440 +neg,NEG-C016548,O=C(Cn1c(=O)cnc2ccccc21)Nc1ccc(Cl)cc1,train,8,0,1,116986 +neg,NEG-C016549,O=C(Cn1c(=O)n(-c2ccc(F)cc2)c(=O)c2oc3ccccc3c21)NCC1CCCO1,train,5,0,1,349053 +neg,NEG-C016550,O=C(Cn1c(=O)n(C2CCCC2)c2ncccc21)Nc1ccc(Br)cc1,train,5,0,1,248019 +neg,NEG-C016551,O=C(Cn1c(=O)n(CCc2ccccc2)c(=O)c2ncccc21)NCc1ccco1,train,8,0,1,331944 +neg,NEG-C016552,O=C(Cn1c(=O)n(Cc2ccc(Cl)cc2)c(=O)c2ncccc21)Nc1ccc2c(c1)OCCO2,train,5,0,1,361939 +neg,NEG-C016554,O=C(Cn1c(=O)n(Cc2ccccc2)c(=O)c2ncccc21)Nc1ccc(OC(F)(F)F)cc1,train,8,0,1,347847 +neg,NEG-C016555,O=C(Cn1c(=O)n2nc(-c3cccc(F)c3)nc2c2ccccc21)c1cccc(Cl)c1,train,4,0,1,347461 +neg,NEG-C016556,O=C(Cn1c(=O)nc(NC2CCCC2)c2ccccc21)Nc1cc(F)cc(F)c1,train,8,0,1,307972 +neg,NEG-C016558,O=C(Cn1c(=O)oc2ccccc21)NCC1(c2ccsc2)CC1,train,5,0,1,466540 +neg,NEG-C016559,O=C(Cn1c(=O)oc2ccccc21)NCCn1nc(-c2cccs2)cc1C1CC1,train,5,0,1,486207 +neg,NEG-C016560,O=C(Cn1c(=O)oc2ccccc21)Nc1ccc(Cl)cc1,train,8,0,1,82312 +neg,NEG-C016561,O=C(Cn1c(=O)sc2ccccc21)Nc1cccc(F)c1,train,8,0,1,82597 +neg,NEG-C016562,O=C(Cn1c(C(F)(F)F)nc2ccccc21)NCc1ccc2c(c1)OCCCO2,train,8,0,1,277402 +neg,NEG-C016563,O=C(Cn1c(NCCCO)nc2ccccc21)c1cccs1,train,8,0,1,517372 +neg,NEG-C016564,O=C(Cn1c2c(c(=O)n(C3CCCCC3)c1=O)CCC2)Nc1ccc2c(c1)OCCO2,train,8,0,1,356922 +neg,NEG-C016565,O=C(Cn1c2c(c(=O)n3ncnc13)CCCC2)c1ccc(Br)cc1,train,8,0,1,160970 +neg,NEG-C016566,O=C(Cn1c2ccccc2c(=O)c2ccccc21)N[C@@H](Cc1ccccc1)C(=O)O,train,5,0,1,362339 +neg,NEG-C016567,O=C(Cn1cc(-c2ccc(F)cc2)cn1)NCc1cncc(-c2ccsc2)c1,train,5,0,1,304214 +neg,NEG-C016568,O=C(Cn1cc(-c2ccccc2)c(N2CCOCC2)n1)Nc1ccc2c(c1)OCCO2,train,5,0,1,353846 +neg,NEG-C016569,O=C(Cn1cc(-c2ccccc2)c2ncnc(N3CCCCC3)c21)Nc1ccccc1,train,8,0,1,376760 +neg,NEG-C016570,O=C(Cn1cc(-c2ccccc2)ncc1=O)NCCn1cccc1,train,8,0,1,472976 +neg,NEG-C016571,O=C(Cn1cc(-c2ccccc2)ncc1=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,train,8,0,1,349393 +neg,NEG-C016574,O=C(Cn1cc(C(=O)c2ccccc2)c(=O)c2cc3c(cc21)OCCO3)Nc1ccc(F)cc1,train,8,0,1,383193 +neg,NEG-C016575,O=C(Cn1cc(NC(=O)N2CCC(F)(F)C2)cn1)N1CCOCC1,train,8,0,1,73077 +neg,NEG-C016576,O=C(Cn1cc(S(=O)(=O)Cc2ccccc2Cl)c2ccccc21)NCC1CCCO1,train,5,0,1,335339 +neg,NEG-C016579,O=C(Cn1ccc2c(Br)cccc21)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,train,5,0,1,304724 +neg,NEG-C016583,O=C(Cn1ccc2ccc(F)cc21)N[C@@H](Cc1ccccc1)C(=O)O,train,5,0,1,243458 +neg,NEG-C016584,O=C(Cn1ccc2ccccc21)NC(Cc1ccccc1)c1nc2ccccc2[nH]1,train,5,0,1,374456 +neg,NEG-C016585,O=C(Cn1ccc2ccccc21)NC1CCn2ccnc2C1,train,5,0,1,171876 +neg,NEG-C016586,O=C(Cn1ccc2ccccc21)Nc1cc(-n2cncn2)ncn1,train,8,0,1,119632 +neg,NEG-C016587,O=C(Cn1ccc2ccccc21)Nc1ccc(-c2ccn[nH]2)cc1,train,8,0,1,241947 +neg,NEG-C016588,O=C(Cn1ccc2ccccc21)Nc1cnn(C2CCOCC2)c1,train,6,0,1,218604 +neg,NEG-C016591,O=C(Cn1ccnc1)NCc1nnc2cc(C(F)(F)F)ccn12,train,13,0,1,36837 +neg,NEG-C016592,O=C(Cn1ccnc1-c1ccnc(N2CCSCC2)c1)NC1CCCC1,train,2,0,1,535929 +neg,NEG-C016595,O=C(Cn1cnc(-c2ccc(Cl)cc2)cc1=O)NC1CCCC1,train,5,0,1,523514 +neg,NEG-C016596,O=C(Cn1cnc(-c2ccc(F)cc2)cc1=O)NCCc1c[nH]c2ccccc12,train,5,0,1,544683 +neg,NEG-C016597,O=C(Cn1cnc(-c2ccccc2)cc1=O)NCCC(c1ccccc1)c1ccccc1,train,5,0,1,391406 +neg,NEG-C016598,O=C(Cn1cnc(-c2cccs2)cc1=O)Nc1ccccc1Cl,train,5,0,1,117082 +neg,NEG-C016599,O=C(Cn1cnc2c(c1=O)CCCC2)Nc1ccc(Cl)c(Cl)c1,train,8,0,1,461683 +neg,NEG-C016600,O=C(Cn1cnc2c(nnn2-c2ccccc2)c1=O)NCc1ccccc1CN1CCCC1=O,train,8,0,1,365036 +neg,NEG-C016601,O=C(Cn1cnc2c(oc3ccccc32)c1=O)NC1CCOCC1,train,5,0,1,168045 +neg,NEG-C016602,O=C(Cn1cnc2c(sc3ncccc32)c1=O)NCc1ccco1,train,5,0,1,117653 +neg,NEG-C016603,O=C(Cn1cnc2cc(Cl)ccc2c1=O)NCC1CCCO1,train,5,0,1,92135 +neg,NEG-C016605,O=C(Cn1cnc2ccccc2c1=O)N1CC(Oc2ccnc(C(F)(F)F)c2)C1,train,4,0,1,240039 +neg,NEG-C016607,O=C(Cn1cnc2ccccc2c1=O)NNC(=O)c1ccccc1,train,8,0,1,522052 +neg,NEG-C016609,O=C(Cn1cnc2ccccc2c1=O)N[C@@H](Cc1ccccc1)C(=O)O,train,5,0,1,533072 +neg,NEG-C016610,O=C(Cn1cnc2nc3n(c2c1=O)CCC3)NCc1ccccc1,train,5,0,1,168858 +neg,NEG-C016611,O=C(Cn1cnc2sccc2c1=O)NCC1(O)CCCCC1,train,8,0,1,459108 +neg,NEG-C016612,O=C(Cn1cncn1)N/N=C/c1cccc(Br)c1,train,8,0,1,10103 +neg,NEG-C016613,O=C(Cn1cnnn1)Nc1cc(C(F)(F)F)ccc1Cl,train,8,0,1,6658 +neg,NEG-C016614,O=C(Cn1nc(-c2ccc3ccccc3c2)ccc1=O)N[C@@H](Cc1ccccc1)C(=O)O,train,5,0,1,494571 +neg,NEG-C016615,O=C(Cn1nc(-c2cccc3ccccc23)ccc1=O)N[C@@H](Cc1ccccc1)C(=O)O,train,5,0,1,494566 +neg,NEG-C016617,O=C(Cn1nc(-c2ccccc2F)ccc1=O)N[C@@H](Cc1ccccc1)C(=O)O,train,8,0,1,305267 +neg,NEG-C016619,O=C(Cn1nc(C(=O)N2CCCCC2)c2ccccc21)Nc1nc2ccc(Cl)cc2s1,train,8,0,1,331142 +neg,NEG-C016620,O=C(Cn1nc(C(=O)N2CCOCC2)c2ccccc21)Nc1ccc(F)cc1F,train,8,0,1,537633 +neg,NEG-C016622,O=C(Cn1nc(C(F)(F)F)c2c1CCCC2)NCCc1ccccc1,train,4,0,1,216508 +neg,NEG-C016624,O=C(Cn1nc(C(F)(F)F)cc1C1CC1)NCC1CCCO1,train,5,0,1,71083 +neg,NEG-C016625,O=C(Cn1nc(C(F)(F)F)cc1C1CC1)NCc1ccco1,train,8,0,1,60865 +neg,NEG-C016626,O=C(Cn1nc(C(F)(F)F)cc1C1CC1)NN1CCCCC1,train,10,0,1,73131 +neg,NEG-C016627,O=C(Cn1nc(C(F)F)cc1C(F)F)N/N=C/c1cccc(I)c1,train,5,0,1,56485 +neg,NEG-C016629,O=C(Cn1nc(N2CCOCC2)c2ccccc2c1=O)Nc1ccc(Cl)cc1C(F)(F)F,train,8,0,1,304773 +neg,NEG-C016630,O=C(Cn1nc2c(Sc3cccc(F)c3)nccn2c1=O)Nc1ccc(F)c(Cl)c1,train,5,0,1,238633 +neg,NEG-C016631,O=C(Cn1nc2c(c1NC(=O)CC1CCCCC1)CSC2)NCC1CCCO1,train,5,0,1,301154 +neg,NEG-C016632,O=C(Cn1nc2c(c1NC(=O)COc1ccc(Cl)cc1)CSC2)NCc1ccc(F)cc1,train,5,0,1,544766 +neg,NEG-C016633,O=C(Cn1nc2c(cc1=O)CCCC2)N[C@@H](Cc1ccccc1)C(=O)O,train,8,0,1,479727 +neg,NEG-C016634,O=C(Cn1nc2c(cc1=O)CCCCC2)N[C@@H](Cc1ccccc1)C(=O)O,train,5,0,1,289925 +neg,NEG-C016635,O=C(Cn1ncc2c(=O)[nH]cnc21)NC(CCCc1ccccc1)c1ccccc1,train,8,0,1,352610 +neg,NEG-C016636,O=C(Cn1ncc2c(c1=O)N(CC1CC1)C(=O)CS2)Nc1ccccc1C(F)(F)F,train,5,0,1,243192 +neg,NEG-C016637,O=C(Cn1ncc2ccccc2c1=O)N[C@@H](Cc1ccccc1)C(=O)O,train,8,0,1,533077 +neg,NEG-C016638,O=C(Cn1ncc2ccccc2c1=O)Nc1nncs1,train,5,0,1,35384 +neg,NEG-C016639,O=C(Cn1ncn2nccc2c1=O)NC1CC(=O)N(C2CCCCC2)C1,train,5,0,1,189166 +neg,NEG-C016644,O=C(Cn1nnc2ccccc21)NNC(=S)NCc1ccccc1,train,5,0,1,516973 +neg,NEG-C016645,O=C(Cn1nnc2ccccc2c1=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,train,5,0,1,276845 +neg,NEG-C016647,O=C(Cn1nnc2ccccc2c1=O)N[C@@H](Cc1ccccc1)C(=O)O,train,5,0,1,204877 +neg,NEG-C016648,O=C(Cn1nnc2ccccc2c1=O)Nc1nc2ccccc2[nH]1,train,5,0,1,117774 +neg,NEG-C016649,O=C(Cn1nnnc1-c1ccc(Cl)cc1)Nc1nccs1,train,5,0,1,450931 +neg,NEG-C016653,O=C(N/N=C/c1c[nH]c2ccccc12)c1cccc2ccccc12,train,8,0,1,274705 +neg,NEG-C016654,O=C(N/N=C/c1c[nH]c2ccccc12)c1csc2c1CCCC2,train,8,0,1,207769 +neg,NEG-C016655,O=C(N/N=C/c1ccc(-c2ccc(Cl)cc2)o1)c1cccnc1,train,8,0,1,156491 +neg,NEG-C016657,O=C(N/N=C/c1ccc(Br)s1)C1CCCCC1,train,10,0,1,27262 +neg,NEG-C016658,O=C(N/N=C/c1ccc(Br)s1)Nc1ccccc1,train,8,0,1,21432 +neg,NEG-C016659,O=C(N/N=C/c1ccc(COc2ccc(Br)cc2)o1)c1ccc2c(c1)OCO2,train,5,0,1,274251 +neg,NEG-C016660,O=C(N/N=C/c1ccc(Cl)cc1)c1ccc(N2C(=O)CSC2c2ccccc2)cc1,train,5,0,1,348029 +neg,NEG-C016662,O=C(N/N=C/c1ccc(O)c(O)c1)c1cc2ccccc2cc1O,train,5,0,1,200393 +neg,NEG-C016663,O=C(N/N=C/c1ccc(O)c([N+](=O)[O-])c1)c1cc(O)cc(O)c1,train,4,0,1,56796 +neg,NEG-C016664,O=C(N/N=C/c1ccc(Oc2nc(Cl)ncc2F)cc1)c1cccc(Br)c1,train,5,0,1,198109 +neg,NEG-C016665,O=C(N/N=C/c1ccc(Sc2ccccn2)o1)c1cccc(F)c1,train,8,0,1,521547 +neg,NEG-C016666,O=C(N/N=C/c1ccc(Sc2nc3ccccc3c(=O)n2-c2ccccc2)o1)c1ccncc1,train,5,0,1,373338 +neg,NEG-C016667,O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O,train,8,0,1,34459 +neg,NEG-C016669,O=C(N/N=C/c1ccc2c(c1)OCO2)c1cncc(Br)c1,train,5,0,1,55065 +neg,NEG-C016670,O=C(N/N=C/c1ccc2c(c1)OCO2)c1csc2ccccc12,train,8,0,1,156917 +neg,NEG-C016671,O=C(N/N=C/c1cccc(Cl)c1Cl)Nc1ccccc1,train,5,0,1,56009 +neg,NEG-C016672,O=C(N/N=C/c1cccc(F)c1)c1csc2c1CCCC2,train,5,0,1,123584 +neg,NEG-C016673,O=C(N/N=C/c1cccc(O)c1)c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1,train,5,0,1,532299 +neg,NEG-C016674,O=C(N/N=C/c1cccc(OC2CSC2)c1)c1ccccc1O,train,8,0,1,466532 +neg,NEG-C016675,O=C(N/N=C/c1cccc2ccccc12)c1cc2ccccc2o1,train,8,0,1,537084 +neg,NEG-C016676,O=C(N/N=C/c1ccccn1)c1ccc(OC2CCCC2)cc1,train,4,0,1,473706 +neg,NEG-C016679,O=C(N/N=C/c1ccncc1)c1ccc(COc2ccccc2Br)cc1,train,5,0,1,275080 +neg,NEG-C016681,O=C(N/N=C/c1ccoc1)c1cc(C2CC2)nc2ccccc12,train,8,0,1,527554 +neg,NEG-C016684,O=C(N/N=C/c1cn[nH]c1-c1ccccc1)c1ccc(Cl)cc1Cl,train,8,0,1,156385 +neg,NEG-C016685,O=C(N/N=C/c1coc2ccccc2c1=O)c1cccnc1,train,5,0,1,116643 +neg,NEG-C016686,O=C(N/N=C1\CCCc2ccccc21)c1c[nH]c2ccccc12,train,5,0,1,243636 +neg,NEG-C016687,O=C(N1CCC(c2nn[nH]n2)C1)C1(c2ccccc2)CCCC1,train,7,0,1,184190 +neg,NEG-C016689,O=C(N1CCc2[nH]nc(C(F)(F)F)c2C1)C1(c2ccc(Br)cc2)CC1,train,5,0,1,160901 +neg,NEG-C016690,O=C(N1C[C@H]2COC[C@@]2(C(=O)O)C1)C1(C2CC2)CCOCC1,train,5,0,1,152088 +neg,NEG-C016691,O=C(N=C(NC(=O)OCc1ccccc1)n1cccn1)OCc1ccccc1,train,5,0,1,278380 +neg,NEG-C016692,O=C(N=C1SC2CS(=O)(=O)CC2N1c1ccc(Cl)cc1)c1ccc(Br)cc1,train,5,0,1,199544 +neg,NEG-C016693,O=C(N=c1c(Cl)cn(O)cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1,train,6,0,1,521830 +neg,NEG-C016694,O=C(NC(=Nc1cc(C(F)(F)F)[nH]n1)Nc1cc(F)cc(Cl)c1)c1cccc(Cl)c1,train,5,0,1,471757 +neg,NEG-C016695,O=C(NC(=O)c1c(F)cccc1Cl)NC1c2ccccc2-c2ccccc21,train,5,0,1,302575 +neg,NEG-C016699,O=C(NC(=S)N1CCc2ccccc21)c1ccc(Br)o1,train,8,0,1,55910 +neg,NEG-C016701,O=C(NC(=S)NCCOCc1ccc(Cl)cc1)c1cncc(Br)c1,train,5,0,1,122294 +neg,NEG-C016702,O=C(NC(=S)NCc1ccccc1)c1ccc(Br)cc1,train,5,0,1,456068 +neg,NEG-C016703,O=C(NC(=S)NCc1cccs1)c1ccc(Cl)cc1,train,5,0,1,451112 +neg,NEG-C016705,O=C(NC(=S)Nc1ccc(CN2CCOCC2)cc1)c1cccc(Cl)c1Cl,train,5,0,1,248055 +neg,NEG-C016706,O=C(NC(=S)Nc1ccc(Cl)cc1Cl)C1CCC1,train,13,0,2,23470 +neg,NEG-C016707,O=C(NC(=S)Nc1ccc(Cl)cn1)c1ccc2c(c1)OCCO2,train,2,0,1,83285 +neg,NEG-C016708,O=C(NC(=S)Nc1ccc(I)cn1)c1cccs1,train,5,0,1,20148 +neg,NEG-C016709,O=C(NC(=S)Nc1cccc2ncccc12)c1cccs1,train,3,0,1,82858 +neg,NEG-C016710,O=C(NC(=S)Nc1ccccc1Br)C1CCC1,train,4,0,1,24779 +neg,NEG-C016711,O=C(NC(=S)Nc1ccccc1NC(=S)NC(=O)c1ccccc1)c1ccccc1,train,5,0,1,329494 +neg,NEG-C016712,O=C(NC(=S)Nc1cccnc1)c1ccc2c(c1)OCO2,train,5,0,1,56729 +neg,NEG-C016713,O=C(NC(=S)Nc1nc(-c2ccccc2)cs1)C1CCC1,train,8,0,1,91039 +neg,NEG-C016714,O=C(NC(=S)Nc1nc2ccccc2s1)c1ccccc1,train,5,0,1,82853 +neg,NEG-C016715,O=C(NC(C(=O)O)C(C1CC1)C1CC1)OCc1ccccc1,train,8,0,1,185696 +neg,NEG-C016716,O=C(NC(C(=O)O)c1ccc2c(c1)CCO2)C1CCCO1,train,5,0,1,97909 +neg,NEG-C016718,O=C(NC(C(=O)O)c1ccccc1)c1ccccc1,train,5,0,1,86450 +neg,NEG-C016719,O=C(NC(C(=O)O)n1nnc2ccccc21)OCc1ccccc1,train,5,0,1,516148 +neg,NEG-C016720,O=C(NC(CCO)C1CCOCC1)c1cc(F)c(F)cc1Cl,train,8,0,1,98170 +neg,NEG-C016722,O=C(NC(CN1CCCC1=O)c1ccccc1)c1cccc2cn[nH]c12,train,5,0,1,282987 +neg,NEG-C016723,O=C(NC(CN1CCOCC1)c1ccccc1)c1cc(C(F)(F)F)c[nH]c1=O,train,8,0,1,251726 +neg,NEG-C016724,O=C(NC(CO)C(=O)O)c1ccccc1OC(F)F,train,5,0,1,11364 +neg,NEG-C016726,O=C(NC(CO)CN1CCCCC1)c1cc(F)cc(Cl)c1,train,8,0,1,105144 +neg,NEG-C016728,O=C(NC(CO)Cc1c[nH]c2ccccc12)C1CCc2nccn2C1,train,8,0,1,259801 +neg,NEG-C016729,O=C(NC(CO)Cc1c[nH]c2ccccc12)c1ccc(Cl)cc1,train,8,0,1,528378 +neg,NEG-C016731,O=C(NC(CO)c1ccccc1)C1CC(=O)N(c2n[nH]c3cc(Br)ccc23)C1,train,5,0,1,279035 +neg,NEG-C016733,O=C(NC(Cc1c[nH]c2ccccc12)C(=O)O)c1ccc(F)cc1,train,5,0,1,201824 +neg,NEG-C016734,O=C(NC(Cc1c[nH]c2ccccc12)C(=O)O)c1ccco1,train,5,0,1,121263 +neg,NEG-C016736,O=C(NC(Cc1cc(=O)[nH]c2ccccc12)C(=O)O)c1ccc(Cl)cc1,train,16,0,1,239866 +neg,NEG-C016738,O=C(NC(Cc1ccccc1)C(=O)N1CCCC1)C(O)C(O)c1nc2ccccc2s1,train,5,0,1,547156 +neg,NEG-C016739,O=C(NC(Cc1ccccc1)C(=O)O)c1ccc(Cl)cc1,train,5,0,1,120310 +neg,NEG-C016740,O=C(NC(Cc1ccccc1)C(=O)O)c1ccc(F)cc1,train,8,0,1,120890 +neg,NEG-C016742,O=C(NC(Cc1ccccc1)C(=O)O)c1cccnc1,train,5,0,1,456546 +neg,NEG-C016746,O=C(NC(Cc1ccccn1)C(=O)O)C1CCCCC1,train,5,0,1,105763 +neg,NEG-C016747,O=C(NC(Cc1cccnc1)C(=O)NC1CCOC1)c1ccccc1,train,8,0,1,256293 +neg,NEG-C016748,O=C(NC(NC(=S)Nc1ccc(F)c([N+](=O)[O-])c1)C(Cl)(Cl)Cl)C(c1ccccc1)c1ccccc1,train,5,0,1,347991 +neg,NEG-C016749,O=C(NC(c1cccc(F)c1)c1ccccn1)c1cc(=O)[nH]c2ccc(F)cc12,train,8,0,1,328040 +neg,NEG-C016751,O=C(NC(c1ccccc1)C1CC1)c1cc(C2CC2)[nH]n1,train,5,0,1,175168 +neg,NEG-C016752,O=C(NC(c1ccccc1)C1CCCC1)N1CCS(=O)(=O)CC1,train,6,0,1,192666 +neg,NEG-C016753,O=C(NC(c1ccccc1)c1nc2ccccc2[nH]1)c1ccco1,train,8,0,1,240229 +neg,NEG-C016755,O=C(NC(c1cccnc1)C1CCOCC1)c1ccc2c(c1)OCO2,train,5,0,1,252968 +neg,NEG-C016758,O=C(NC1(C(=O)O)CC1)c1cc2c(s1)CCC2,train,8,0,1,505588 +neg,NEG-C016759,O=C(NC1(C(=O)O)CC1)c1cc2ccccc2o1,train,8,0,1,506808 +neg,NEG-C016760,O=C(NC1(C(=O)O)CC1)c1ccc(C(F)(F)F)cn1,train,5,0,1,20672 +neg,NEG-C016761,O=C(NC1(C(=O)O)CC1)c1ccccc1Cl,train,4,0,1,10305 +neg,NEG-C016762,O=C(NC1(C(=O)O)CCC1)c1cc2ccccc2[nH]1,train,8,0,1,61546 +neg,NEG-C016765,O=C(NC1(C(=O)O)CCCC1)C1CC=CC1,train,8,0,1,30848 +neg,NEG-C016767,O=C(NC1(C(=O)O)CCCC1)c1cc(F)ccc1F,train,8,0,1,39793 +neg,NEG-C016768,O=C(NC1(C(=O)O)CCCC1)c1cccc(F)c1Cl,train,8,0,1,39416 +neg,NEG-C016769,O=C(NC1(C(=O)O)CCCCC1)N1CCc2ccccc21,train,8,0,1,142429 +neg,NEG-C016770,O=C(NC1(C(=O)O)CCCCC1)c1ccccc1Cl,train,8,0,1,65544 +neg,NEG-C016772,O=C(NC1(C(=O)O)CCOC1)c1ccn(-c2ccccc2)n1,train,8,0,1,90837 +neg,NEG-C016773,O=C(NC1(C(=O)O)CCOCC1)c1ccc(C2CCC2)cc1,train,8,0,1,185556 +neg,NEG-C016775,O=C(NC1(C(=O)O)CCSC1)c1ccc(Cl)o1,train,8,0,1,54 +neg,NEG-C016776,O=C(NC1(C(=O)O)CCc2ccccc21)C1CCCCO1,train,5,0,1,140895 +neg,NEG-C016777,O=C(NC1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2-c1ccccc1F)c1cccs1,train,8,0,1,198075 +neg,NEG-C016779,O=C(NC1(CCO)CC1)c1ccncc1Br,train,5,0,1,13890 +neg,NEG-C016780,O=C(NC1(CCO)CCOCC1)c1cccc2[nH]c(C(F)F)nc12,train,6,0,1,518663 +neg,NEG-C016781,O=C(NC1(CO)CCOC1)c1cc(F)cc2ccoc12,train,5,0,1,61406 +neg,NEG-C016782,O=C(NC1(CO)CCOC1)c1ccc(Br)cc1F,train,5,0,1,24751 +neg,NEG-C016784,O=C(NC1(c2cccs2)CCCC1)c1cncc(Br)c1,train,8,0,1,89045 +neg,NEG-C016786,O=C(NC1(c2nc(-c3ccncc3)no2)CCCCC1)c1ccc(C(F)(F)F)cc1,train,8,0,1,485960 +neg,NEG-C016787,O=C(NC1=CC(=O)[C@@H]2O[C@@H]2[C@@H]1O)c1ccccc1O,train,8,0,1,37561 +neg,NEG-C016789,O=C(NC1CC(=O)N(C2CC2)C1)NC1CCN(c2ccc(F)c(Cl)c2)C1=O,train,5,0,1,215989 +neg,NEG-C016792,O=C(NC1CC(=O)N(c2ccc(Cl)cc2)C1)N(CCO)Cc1ccccc1,train,7,0,1,286096 +neg,NEG-C016793,O=C(NC1CC(=O)N(c2cccc(F)c2)C1)N1CCC(O)CC1,train,5,0,1,518977 +neg,NEG-C016795,O=C(NC1CC(c2cccc(Cl)c2)C1)c1cc2ccccc2c(=O)[nH]1,train,5,0,1,537367 +neg,NEG-C016798,O=C(NC1CC1)C1CCCN1C(=O)Cn1c(=O)cnc2ccccc21,train,5,0,1,218957 +neg,NEG-C016799,O=C(NC1CC1)C1CCCN1C(=O)NCCc1ccc(OC(F)(F)F)cc1,train,5,0,1,223679 +neg,NEG-C016800,O=C(NC1CC1)C1CCCN1C(=O)NCc1ccc(N2CCCC2=O)cc1,train,1,0,1,296901 +neg,NEG-C016801,O=C(NC1CC1)C1CCCN1C(=O)NCc1cnn(Cc2ccccc2)c1,train,5,0,1,295385 +neg,NEG-C016805,O=C(NC1CCC(C(=O)NS(=O)(=O)CC2CCC2)CC1)C1CCCC1,train,8,0,1,237708 +neg,NEG-C016806,O=C(NC1CCC(C(=O)O)CC1)c1cnnn1-c1ccccc1Cl,train,8,0,1,517101 +neg,NEG-C016807,O=C(NC1CCC(CO)CC1)C1CC(=O)N(c2cn[nH]c2)C1,train,1,0,1,111073 +neg,NEG-C016808,O=C(NC1CCC(CO)CC1)c1ccc(-c2cn[nH]c2)cn1,train,5,0,1,519075 +neg,NEG-C016810,O=C(NC1CCC(F)(F)CC1)c1cccnc1-n1cncn1,train,8,0,1,63349 +neg,NEG-C016811,O=C(NC1CCC(NC(=O)c2cccc(F)c2)CC1)c1cccc(F)c1,train,4,0,1,281625 +neg,NEG-C016813,O=C(NC1CCC(Oc2cnccn2)CC1)c1cccs1,train,5,0,1,96325 +neg,NEG-C016815,O=C(NC1CCC12CCOCC2)c1cccc(Oc2ccc(F)cc2)c1,train,5,0,1,312924 +neg,NEG-C016819,O=C(NC1CCCCCC1)C1CC(=O)N(CCc2c[nH]c3ccc(F)cc23)C1,train,8,0,1,342914 +neg,NEG-C016820,O=C(NC1CCCCCC1CO)C(c1ccccc1)n1cnc2ccccc21,train,8,0,1,492798 +neg,NEG-C016821,O=C(NC1CCCN(C(=O)c2ccccc2)C1)c1n[nH]c2c1CCCC2,train,6,0,1,292994 +neg,NEG-C016822,O=C(NC1CCCN(c2cccnn2)C1)[C@H]1CCO[C@@H]1c1cccnc1,train,5,0,1,535171 +neg,NEG-C016823,O=C(NC1CCCS(=O)(=O)C1)N1CCOCC1,train,5,0,1,447304 +neg,NEG-C016824,O=C(NC1CCCS(=O)(=O)C1)c1ccc(C(=O)O)nc1,train,8,0,1,26850 +neg,NEG-C016825,O=C(NC1CCCc2c1[nH]c1ccccc21)[C@H](c1ccccc1)n1cnnn1,train,5,0,1,309225 +neg,NEG-C016827,O=C(NC1CCN(C(=O)CCc2ccccc2)CC1)C1CCc2nnnn2CC1,train,8,0,1,324502 +neg,NEG-C016829,O=C(NC1CCN(C(=O)c2ccoc2)CC1)C1CCCN1C(=O)c1ccccc1,train,5,0,1,339603 +neg,NEG-C016830,O=C(NC1CCN(C2CCCCC2)C1=O)c1ccnc(-c2ncc[nH]2)c1,train,3,0,1,535140 +neg,NEG-C016831,O=C(NC1CCN(CC(F)(F)F)C1=O)c1[nH]c2ccccc2c1Br,train,5,0,1,84856 +neg,NEG-C016832,O=C(NC1CCN(CCCCC2(C(=O)NCC(F)(F)F)c3ccccc3-c3ccccc32)CC1)c1ccccc1-c1ccc(C(F)(F)F)cc1,train,3,0,1,418755 +neg,NEG-C016833,O=C(NC1CCN(CCc2ccccc2)CC1)c1ccn[nH]1,train,8,0,1,187411 +neg,NEG-C016834,O=C(NC1CCN(Cc2ccsc2)C1)c1ccc(Cl)s1,train,5,0,1,63051 +neg,NEG-C016837,O=C(NC1CCN(c2cccc(Cl)c2)C1=O)c1ccc2[nH]c(=O)[nH]c2n1,train,5,0,1,158995 +neg,NEG-C016838,O=C(NC1CCN(c2nc3ccccc3[nH]2)CC1)C1CCC1,train,8,0,1,187368 +neg,NEG-C016839,O=C(NC1CCN(c2nccs2)CC1)c1ccc2[nH]cnc2n1,train,8,0,1,94498 +neg,NEG-C016840,O=C(NC1CCN(c2nccs2)CC1)c1ccc2cc[nH]c2c1,train,10,0,1,172806 +neg,NEG-C016841,O=C(NC1CCN(c2nnc3ccc(C(F)(F)F)cn23)CC1)c1cccc(F)c1,train,5,0,1,243309 +neg,NEG-C016842,O=C(NC1CCNCC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O,train,16,0,1,32762 +neg,NEG-C016843,O=C(NC1CCNCC1)c1[nH]ncc1NC(=O)c1c(Cl)cccc1Cl,train,8,0,1,129378 +neg,NEG-C016844,O=C(NC1CCOC1c1ccc(Cl)c(F)c1)C1CC1c1c(F)cccc1F,train,1,0,1,276103 +neg,NEG-C016845,O=C(NC1CCOC2(CCOCC2)C1)c1cncc(O)c1,train,4,0,1,105915 +neg,NEG-C016846,O=C(NC1CCOCC1)N(Cc1ccoc1)Cc1cccs1,train,5,0,1,142557 +neg,NEG-C016848,O=C(NC1CCOCC1)N1CCN(c2nccs2)C(=O)C1,train,4,0,1,452355 +neg,NEG-C016849,O=C(NC1CCOCCC1(F)F)c1cc2sc(C(=O)O)cc2[nH]1,train,8,0,1,60708 +neg,NEG-C016850,O=C(NC1CCOc2c1ccc(Cl)c2Cl)c1cccc(=O)[nH]1,train,5,0,1,83103 +neg,NEG-C016851,O=C(NC1CCS(=O)(=O)C1)N1CCC(Cc2ccccc2)CC1,train,5,0,1,192656 +neg,NEG-C016852,O=C(NC1CCS(=O)(=O)CC1)C1CCC2CCCCC2C1,train,4,0,1,154772 +neg,NEG-C016853,O=C(NC1CCc2c(Cl)cccc21)N1CCCS(=O)(=O)CC1,train,8,0,1,101980 +neg,NEG-C016855,O=C(NC1CCc2ccc(F)cc21)c1cn[nH]c1-c1ccccc1,train,5,0,1,241357 +neg,NEG-C016856,O=C(NC1CCc2nc[nH]c2C1)NC1C2CCC1Cc1ccccc1C2,train,8,0,1,543084 +neg,NEG-C016857,O=C(NC1CCc2nc[nH]c2C1)c1cc(C2CC2)nc2ccccc12,train,5,0,1,282848 +neg,NEG-C016858,O=C(NC1CCc2nnc(Cc3ccccc3)n2C1)C1CC1,train,5,0,1,180679 +neg,NEG-C016860,O=C(NC1CN(c2ccccn2)C1)c1ccc(C(F)(F)F)nc1,train,8,0,1,85781 +neg,NEG-C016861,O=C(NC1CN(c2ccccn2)C1)c1ccc2nsnc2c1,train,8,0,1,86266 +neg,NEG-C016862,O=C(NC1CN(c2ccccn2)C1)c1cncc(Br)c1,train,8,0,1,58614 +neg,NEG-C016863,O=C(NC1CN(c2cnccn2)C1)c1cc(Br)cs1,train,8,0,1,22169 +neg,NEG-C016864,O=C(NC1CN(c2cnccn2)C1)c1cc(F)cc(Cl)c1,train,8,0,1,508970 +neg,NEG-C016865,O=C(NC1CN(c2cnccn2)C1)c1ccc(Br)o1,train,8,0,1,505220 +neg,NEG-C016866,O=C(NC1CN(c2ncnc3ccsc23)C1)C1CC(F)(F)C1,train,8,0,1,453883 +neg,NEG-C016867,O=C(NC1CN(c2ncnc3ccsc23)C1)c1cccc(-n2cccn2)c1,train,5,0,1,242251 +neg,NEG-C016868,O=C(NC1CN2CCC1CC2)c1cc(Br)cc2[nH]cnc12,train,10,0,2,458118 +neg,NEG-C016869,O=C(NC1COc2ccccc2C1)c1n[nH]c(=O)c2ccccc12,train,8,0,1,202037 +neg,NEG-C016872,O=C(NC1C[C@H]2C[C@@H]1N(C(=O)Nc1ccc3c(c1)OCO3)C2)c1cccs1,train,8,0,1,249690 +neg,NEG-C016873,O=C(NC1Cc2ccccc2C1)c1ccc2c(c1)OC(F)(F)O2,train,8,0,1,157677 +neg,NEG-C016875,O=C(NC1c2ccccc2CC1O)c1ccsc1,train,5,0,1,59872 +neg,NEG-C016876,O=C(NCC#CCN1CCCCC1)Nc1ccc2c(c1)OCO2,train,3,0,1,183333 +neg,NEG-C016877,O=C(NCC(=O)N1CCC(Cn2ccnn2)CC1)c1ccc2c(c1)OCO2,train,1,0,1,475067 +neg,NEG-C016878,O=C(NCC(=O)N1CCC(c2noc3cc(F)ccc23)CC1)c1cccnc1,train,8,0,1,279822 +neg,NEG-C016879,O=C(NCC(=O)N1CCC1)C1CC(=O)N(c2ccc(F)cc2)C1,train,3,0,1,517671 +neg,NEG-C016880,O=C(NCC(=O)N1CCCC1)Nc1ccc2ccccc2c1,train,5,0,1,175368 +neg,NEG-C016881,O=C(NCC(=O)N1CCCC1)Nc1ccc2cnccc2c1,train,5,0,1,462729 +neg,NEG-C016884,O=C(NCC(=O)N1CCCc2ccccc21)C1CC12CCS(=O)(=O)CC2,train,5,0,1,535635 +neg,NEG-C016885,O=C(NCC(=O)N1CCN(C2CCS(=O)(=O)CC2)CC1)c1ccccc1,train,5,0,1,233393 +neg,NEG-C016886,O=C(NCC(=O)N1CCN(c2ccccn2)CC1)c1ccc(OC(F)(F)F)cc1,train,8,0,1,248597 +neg,NEG-C016887,O=C(NCC(=O)N1CCOCC1)c1csc(Br)c1,train,5,0,1,504337 +neg,NEG-C016888,O=C(NCC(=O)N1CC[C@H](NC2CCC(O)(c3ccc(-c4ncccn4)cn3)CC2)C1)c1cccc(C(F)(F)F)c1,train,3,0,1,402644 +neg,NEG-C016889,O=C(NCC(C(=O)O)c1ccccc1)c1ccnc(C2CC2)n1,train,8,0,1,167544 +neg,NEG-C016890,O=C(NCC(C(=O)O)c1ccccc1)c1cnn2ccccc12,train,5,0,1,466062 +neg,NEG-C016891,O=C(NCC(C(=O)O)c1ccccc1)c1cscn1,train,5,0,1,38592 +neg,NEG-C016892,O=C(NCC(CO)Cc1cccnc1)C1Cc2cc(F)ccc2O1,train,8,0,1,473589 +neg,NEG-C016893,O=C(NCC(Cc1cccc(F)c1)n1cccc1)c1ccc(=O)[nH]n1,train,8,0,1,206618 +neg,NEG-C016894,O=C(NCC(F)(F)F)C1CCN(Cc2noc(-c3ccc(F)cc3)n2)CC1,train,5,0,1,170871 +neg,NEG-C016896,O=C(NCC(O)(c1ccccc1)C(F)(F)F)c1ccsc1,train,5,0,1,57807 +neg,NEG-C016897,O=C(NCC(O)(c1ccccc1)C(F)(F)F)c1coc(C2CCOCC2)n1,train,5,0,1,212901 +neg,NEG-C016898,O=C(NCC(O)(c1ccccc1)C1CC1)c1ccc2c(c1)OCO2,train,8,0,1,250866 +neg,NEG-C016899,O=C(NCC(O)(c1ccccc1)C1CCOCC1)NC(c1ccccc1)c1ccccc1,train,5,0,1,393167 +neg,NEG-C016900,O=C(NCC(O)(c1ccsc1)c1ccco1)C1(c2ccc(Cl)cc2)CCCC1,train,8,0,1,333531 +neg,NEG-C016902,O=C(NCC(O)C1CCCC1)c1cc2cccnc2[nH]1,train,8,0,1,102590 +neg,NEG-C016903,O=C(NCC(O)Cc1ccccc1)c1cccc(C(F)(F)F)c1,train,8,0,1,466394 +neg,NEG-C016905,O=C(NCC(O)c1ccc(-c2ccco2)cc1)c1cccs1,train,8,0,1,466226 +neg,NEG-C016906,O=C(NCC(O)c1ccc(-c2ccco2)o1)Nc1ccccc1,train,5,0,1,466751 +neg,NEG-C016907,O=C(NCC(O)c1ccc(-c2ccco2)o1)c1cccs1,train,8,0,1,86470 +neg,NEG-C016908,O=C(NCC(O)c1ccc(-c2cccs2)cc1)C1CC=CCC1,train,5,0,1,479770 +neg,NEG-C016909,O=C(NCC(O)c1ccc(-c2cccs2)o1)C1CCOC1,train,5,0,1,97889 +neg,NEG-C016910,O=C(NCC(O)c1ccc(-c2cccs2)o1)c1ccc(OC(F)(F)F)cc1,train,8,0,1,200073 +neg,NEG-C016911,O=C(NCC(O)c1ccc(-c2ccsc2)o1)c1c(F)cccc1Cl,train,5,0,1,157282 +neg,NEG-C016912,O=C(NCC(O)c1ccc(-n2cccn2)cc1)C1CCOC1,train,5,0,1,138515 +neg,NEG-C016913,O=C(NCC(O)c1ccc(-n2cccn2)cc1)c1noc2c1CCCC2,train,5,0,1,254181 +neg,NEG-C016915,O=C(NCC(O)c1ccccn1)c1ccnc(OCC2CC2)c1,train,8,0,1,175551 +neg,NEG-C016917,O=C(NCC(O)c1ccoc1)C1(c2cccs2)CCCC1,train,4,0,1,140731 +neg,NEG-C016918,O=C(NCC(O)c1ccoc1)c1ccccc1Br,train,5,0,1,506944 +neg,NEG-C016919,O=C(NCC(c1ccc(Br)cc1)c1c[nH]c2ccccc12)c1ccco1,train,5,0,1,303842 +neg,NEG-C016920,O=C(NCC(c1ccccc1)c1c[nH]c2ccccc12)c1ccc(F)cc1,train,5,0,1,348509 +neg,NEG-C016922,O=C(NCC(c1ccccc1)c1c[nH]c2ccccc12)c1cccs1,train,5,0,1,305550 +neg,NEG-C016923,O=C(NCC(c1ccccc1Cl)c1c[nH]c2ccccc12)c1ccco1,train,4,0,1,541252 +neg,NEG-C016924,O=C(NCC(c1ccco1)N1CCc2ccccc21)c1cccc(F)c1,train,5,0,1,541445 +neg,NEG-C016926,O=C(NCC(c1ccco1)n1cccn1)c1ccc2ncsc2c1,train,5,0,1,160078 +neg,NEG-C016927,O=C(NCC(c1cccs1)N1CCOCC1)Nc1cccc(Cl)c1,train,7,0,1,178499 +neg,NEG-C016928,O=C(NCC(c1cccs1)n1cccn1)c1ccc(Cl)s1,train,8,0,1,57429 +neg,NEG-C016930,O=C(NCC(c1ccsc1)n1cccn1)Nc1ccccc1Cl,train,8,0,1,122833 +neg,NEG-C016931,O=C(NCC1(C(=O)O)CC1)c1ccc(-c2ccccn2)nc1,train,8,0,1,124290 +neg,NEG-C016933,O=C(NCC1(C(=O)O)CCC1)c1cc(C(F)(F)F)nn1C1CC1,train,5,0,1,65800 +neg,NEG-C016934,O=C(NCC1(C(=O)O)CCC1)c1cc[nH]c(=O)c1,train,8,0,1,26768 +neg,NEG-C016935,O=C(NCC1(C(=O)O)CCC1)c1ccc(CO)cc1,train,8,0,1,70255 +neg,NEG-C016937,O=C(NCC1(C(F)(F)F)CC1)N1CCS(=O)(=O)CC1,train,8,0,1,4854 +neg,NEG-C016938,O=C(NCC1(C(O)c2ccccc2)CC1)c1c[nH]n2c(=O)ccnc12,train,7,0,1,529197 +neg,NEG-C016940,O=C(NCC1(CO)CCCC1)c1ccnc2ccccc12,train,5,0,1,179650 +neg,NEG-C016941,O=C(NCC1(Cc2ccc(F)cc2)CC1)N1CCn2ncnc2C1,train,5,0,1,179463 +neg,NEG-C016943,O=C(NCC1(N2CCCCC2)CCOCC1)c1ccc2[nH]cnc2n1,train,5,0,1,233712 +neg,NEG-C016944,O=C(NCC1(N2CCOCC2)CCC1)Nc1ccccc1Cl,train,2,0,1,147709 +neg,NEG-C016946,O=C(NCC1(N2CCOCC2)CCSCC1)Nc1ccc(Cl)c(Cl)c1,train,3,0,1,189308 +neg,NEG-C016947,O=C(NCC1(N2CCOCC2)CCSCC1)Nc1ccccc1C(F)(F)F,train,8,0,1,230291 +neg,NEG-C016949,O=C(NCC1(N2CCOCC2)CCSCC1)c1ccno1,train,7,0,1,76911 +neg,NEG-C016950,O=C(NCC1(N2CCSCC2)CCOCC1)Nc1cccc(C(F)(F)F)c1,train,8,0,1,230267 +neg,NEG-C016951,O=C(NCC1(O)CCC1)c1cc(=O)c2ccccc2o1,train,8,0,1,91591 +neg,NEG-C016952,O=C(NCC1(O)CCCc2occc21)c1c(F)cccc1Cl,train,4,0,1,122505 +neg,NEG-C016954,O=C(NCC1(O)CCOCC1)C1(c2ccc(Cl)cc2)CC1,train,5,0,1,141477 +neg,NEG-C016955,O=C(NCC1(O)CCOCC1)C1(c2cccs2)CCCC1,train,5,0,1,464262 +neg,NEG-C016956,O=C(NCC1(O)CCOCC1)Nc1ccccc1C(F)(F)F,train,5,0,1,68319 +neg,NEG-C016957,O=C(NCC1(O)CCOCC1)c1cc(Br)cs1,train,8,0,1,15412 +neg,NEG-C016958,O=C(NCC1(O)CCOCC1)c1ccc(-c2ccccc2)cc1,train,8,0,1,534511 +neg,NEG-C016959,O=C(NCC1(O)CCOCC1)c1ccc(Br)o1,train,5,0,1,15430 +neg,NEG-C016960,O=C(NCC1(O)CCOCC1)c1cccc(Br)c1,train,8,0,1,451778 +neg,NEG-C016961,O=C(NCC1(O)CCOc2ccccc21)c1cccc(Br)c1,train,8,0,1,163207 +neg,NEG-C016962,O=C(NCC1(O)CCc2ccccc21)Nc1ccc2c(c1)OCO2,train,5,0,1,210901 +neg,NEG-C016963,O=C(NCC1(O)CCc2ccccc21)Nc1ccccc1Cl,train,5,0,1,166139 +neg,NEG-C016964,O=C(NCC1(O)CCc2ccccc2C1)c1ccccc1C(F)(F)F,train,8,0,1,245384 +neg,NEG-C016966,O=C(NCC1(O)CSCCSC1)Nc1ccc(C(F)(F)F)cc1,train,8,0,1,454475 +neg,NEG-C016967,O=C(NCC1(O)CSCCSC1)c1cc2ccccc2[nH]1,train,8,0,1,99104 +neg,NEG-C016969,O=C(NCC1(O)CSCCSC1)c1ccc(Br)o1,train,5,0,1,447992 +neg,NEG-C016972,O=C(NCC1(O)CSCCSC1)c1cccc(Cl)c1,train,8,0,1,451819 +neg,NEG-C016974,O=C(NCC1(c2cc(F)cc(C(F)(F)F)c2)CC1)Nc1cc(C2CCOCC2)on1,train,8,0,1,284350 +neg,NEG-C016975,O=C(NCC1(c2ccc(Cl)cc2)CC1)c1ccc(NC(=O)c2ccncc2)cc1,train,24,0,1,491581 +neg,NEG-C016976,O=C(NCC1(c2ccccc2)CCOCC1)C(O)c1cc(Cl)cc(Cl)c1,train,8,0,1,482530 +neg,NEG-C016978,O=C(NCC1(c2ccsc2)CC1)Nc1ccc(Cl)c(Cl)c1,train,8,0,1,456385 +neg,NEG-C016979,O=C(NCC1(c2ccsc2)CC1)c1ccc(C(F)(F)F)nc1,train,8,0,1,85705 +neg,NEG-C016980,O=C(NCC1(c2ccsc2)CCCC1)c1cc2ccccc2[nH]1,train,8,0,1,253351 +neg,NEG-C016981,O=C(NCC1(c2ccsc2)CCOCC1)c1ccc(Cl)s1,train,8,0,1,457177 +neg,NEG-C016982,O=C(NCC1(c2nc(-c3ccccc3)cs2)CCOCC1)c1cccc(-c2noc(C(F)(F)F)n2)c1,train,2,0,1,373895 +neg,NEG-C016983,O=C(NCC1CC(=O)N(Cc2ccc(F)cc2)C1)Nc1ccc(C(F)(F)F)cc1,train,7,0,1,279682 +neg,NEG-C016984,O=C(NCC1CC(=O)N(Cc2ccccc2)C1)c1cccnc1,train,2,0,1,473789 +neg,NEG-C016985,O=C(NCC1CC(=O)N(c2ccc(Cl)cc2)C1)c1cccs1,train,8,0,1,461699 +neg,NEG-C016986,O=C(NCC1CC(=O)N(c2ccc3c(c2)OCO3)C1)Nc1cccc(C(F)(F)F)c1,train,5,0,1,277435 +neg,NEG-C016987,O=C(NCC1CC(=O)N(c2ccccc2)C1)Nc1ccccc1C(F)(F)F,train,8,0,1,245169 +neg,NEG-C016989,O=C(NCC1CC1)c1cc(-c2c[nH]c3ccccc23)n[nH]1,train,5,0,1,127824 +neg,NEG-C016990,O=C(NCC1CC1)c1cc(-c2ccn[nH]2)ccc1F,train,5,0,1,509565 +neg,NEG-C016991,O=C(NCC1CCCC(F)(F)C1)c1cnns1,train,4,0,1,3117 +neg,NEG-C016993,O=C(NCC1CCCC12NC(=O)NC2=O)Nc1ccn(-c2cccc(C(F)(F)F)c2)n1,train,8,0,1,248660 +neg,NEG-C016995,O=C(NCC1CCCCC1)c1ccc2ncnc(N3CCCC3)c2c1,train,2,0,1,540190 +neg,NEG-C016996,O=C(NCC1CCCCN1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F,train,15,0,1,179144 +neg,NEG-C016997,O=C(NCC1CCCN(C(=O)c2n[nH]c3ccccc3c2=O)C1)c1ccncc1Cl,train,8,0,1,307877 +neg,NEG-C016998,O=C(NCC1CCCNC1)c1n[nH]c2ccccc12,train,5,0,1,71949 +neg,NEG-C017001,O=C(NCC1CCCO1)c1cccc(NC(=O)C(c2ccccc2)c2ccccc2)c1,train,8,0,1,385140 +neg,NEG-C017002,O=C(NCC1CCCO1)c1cccc(NC(=S)NC(=O)C2CCCCC2)c1,train,8,0,1,297986 +neg,NEG-C017003,O=C(NCC1CCCO1)c1ccnc(C(=O)O)c1,train,7,0,1,26750 +neg,NEG-C017004,O=C(NCC1CCCO1)c1csc(Nc2ccccc2)n1,train,5,0,1,96330 +neg,NEG-C017008,O=C(NCC1CCN(C2CCCC2)CC1)Nc1ccccc1Cl,train,2,0,1,234487 +neg,NEG-C017011,O=C(NCC1CCN(CC(F)(F)F)C1)Nc1cncc(Cl)c1,train,7,0,1,507614 +neg,NEG-C017012,O=C(NCC1CCN(CC(F)(F)F)C1)c1cc(-c2ccccc2Cl)n[nH]1,train,8,0,1,170013 +neg,NEG-C017013,O=C(NCC1CCN(CCc2ccccc2)C1)c1ccc(-n2cnnn2)cc1,train,5,0,1,487826 +neg,NEG-C017014,O=C(NCC1CCN(Cc2cccs2)CC1)c1cc(=O)[nH]c(C2CC2)n1,train,5,0,1,265485 +neg,NEG-C017015,O=C(NCC1CCN(S(=O)(=O)C2CC2)CC1)c1ccsc1,train,5,0,1,75402 +neg,NEG-C017016,O=C(NCC1CCN(c2ccccn2)CC1)Nc1cccs1,train,6,0,1,519764 +neg,NEG-C017017,O=C(NCC1CCN1C1CCOCC1)c1cc(F)c2ncccc2c1,train,4,0,1,258334 +neg,NEG-C017018,O=C(NCC1CCNC1)c1cc2cc(Cl)ccc2[nH]1,train,5,0,1,65241 +neg,NEG-C017019,O=C(NCC1CCOCC1)c1cnc(Nc2ccc(Cl)cc2Cl)nc1C(F)(F)F,train,8,0,1,472301 +neg,NEG-C017020,O=C(NCC1CN(c2ccc(F)cc2)C(=O)O1)c1cccc2ccccc12,train,5,0,1,304170 +neg,NEG-C017023,O=C(NCC1COc2ccccc2O1)C1COc2ccccc2O1,train,3,0,1,208486 +neg,NEG-C017026,O=C(NCCC(CCO)c1cccs1)C1(c2ccccc2)CCOCC1,train,6,0,1,488508 +neg,NEG-C017028,O=C(NCCC(CCO)c1cccs1)c1ccc(C(F)(F)F)nc1,train,5,0,1,130248 +neg,NEG-C017029,O=C(NCCC(CCO)c1cccs1)c1ccc(Cl)s1,train,8,0,1,65494 +neg,NEG-C017030,O=C(NCCC(CCO)c1cccs1)c1cncc(Br)c1,train,8,0,1,94858 +neg,NEG-C017031,O=C(NCCC(CCO)c1ccsc1)c1cccc(C(F)(F)F)c1,train,4,0,1,170856 +neg,NEG-C017032,O=C(NCCC(O)C1CC1)Nc1cccc(C(F)(F)F)c1,train,5,0,1,68208 +neg,NEG-C017033,O=C(NCCC(O)c1cccc(Cl)c1)NCc1cccs1,train,5,0,1,95081 +neg,NEG-C017034,O=C(NCCC(O)c1cccc2ccccc12)Nc1ccccc1,train,5,0,1,282264 +neg,NEG-C017035,O=C(NCCC(O)c1ccccc1)c1cccc2ccccc12,train,8,0,1,482171 +neg,NEG-C017037,O=C(NCCC(O)c1ccco1)Nc1ccc(C(F)(F)F)cc1,train,8,0,1,456911 +neg,NEG-C017039,O=C(NCCC(O)c1ccco1)c1ccc(Br)o1,train,5,0,1,23440 +neg,NEG-C017041,O=C(NCCC(O)c1ccoc1)c1cccc(Br)c1,train,13,0,2,60186 +neg,NEG-C017044,O=C(NCCC1=CCCCC1)c1cncc(Br)c1,train,5,0,1,67810 +neg,NEG-C017045,O=C(NCCCCCCCCNC(=O)C(Cl)Cl)C(Cl)Cl,train,4,0,1,32465 +neg,NEG-C017046,O=C(NCCCCN1CCOCC1)c1cc(=O)c2ccccc2[nH]1,train,5,0,1,228279 +neg,NEG-C017047,O=C(NCCCCNC(=O)c1cccc(Cl)c1)c1cccc(Cl)c1,train,7,0,1,208615 +neg,NEG-C017048,O=C(NCCCCc1ccc(Cl)s1)C(O)C1(O)CCC1,train,5,0,1,510972 +neg,NEG-C017050,O=C(NCCCN1CCOCC1)c1cc(-c2ccccc2)nc2n[nH]c(-c3ccccc3)c12,train,4,0,1,385970 +neg,NEG-C017051,O=C(NCCCN1CCOCC1)c1cc2cc(F)ccc2[nH]1,train,8,0,1,141842 +neg,NEG-C017052,O=C(NCCCN1CCOCC1)c1ccc(OCc2nnc(C(=O)Nc3ccccc3F)s2)cc1,train,4,0,1,367040 +neg,NEG-C017053,O=C(NCCCNC(=O)c1cc(Cl)ccc1Cl)c1ccco1,train,7,0,1,86768 +neg,NEG-C017056,O=C(NCCCNC(=O)c1cccs1)c1cc2ccccc2[nH]1,train,16,0,1,167215 +neg,NEG-C017057,O=C(NCCCNC(=O)c1cccs1)c1ccc(-c2ccc(Cl)c(Cl)c2)o1,train,8,0,1,240844 +neg,NEG-C017058,O=C(NCCCNC(=O)c1cccs1)c1cccc(Cl)c1,train,5,0,1,89271 +neg,NEG-C017059,O=C(NCCCNc1nc(Nc2cccc(CN3CCOCC3)c2)ncc1C1CC1)C1CCC1,train,5,0,1,389319 +neg,NEG-C017060,O=C(NCCCS(=O)(=O)N1CCN(c2ccc(F)cc2)CC1)c1ccc(Cl)cc1,train,5,0,1,288689 +neg,NEG-C017061,O=C(NCCCc1cccc(F)c1)c1ccnc(C(=O)O)c1,train,8,0,1,123500 +neg,NEG-C017062,O=C(NCCCc1ccccc1)Nc1ccc(Cl)c(N2CCCS2(=O)=O)c1,train,5,0,1,534663 +neg,NEG-C017064,O=C(NCCCc1cnc2ncnn2c1)c1cccc(Cl)c1,train,8,0,1,87070 +neg,NEG-C017065,O=C(NCCCc1n[nH]c(=O)[nH]1)C1CCCCC1,train,8,0,1,32552 +neg,NEG-C017066,O=C(NCCCn1cccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,train,8,0,1,120674 +neg,NEG-C017071,O=C(NCCCn1cnc2ccccc2c1=O)c1ccncc1,train,8,0,1,466931 +neg,NEG-C017072,O=C(NCCCn1nc(-c2ccco2)ccc1=O)Nc1ccc(OC(F)(F)F)cc1,train,8,0,1,243210 +neg,NEG-C017073,O=C(NCCCn1nc(-c2ccncc2)ccc1=O)Nc1ccccc1C(F)(F)F,train,13,0,1,277468 +neg,NEG-C017075,O=C(NCCN1C(=O)CNC1=O)N1CCC(Cc2ccccc2)CC1,train,8,0,1,231547 +neg,NEG-C017076,O=C(NCCN1CCC(c2cccs2)CC1)Nc1ccccc1F,train,2,0,1,224053 +neg,NEG-C017078,O=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1cc2cc(F)ccc2[nH]1,train,8,0,1,547047 +neg,NEG-C017079,O=C(NCCN1CCCC1)c1cc(-c2ccc(CN3CCOCC3)cc2)nc2ccc(F)cc12,train,2,0,1,394293 +neg,NEG-C017081,O=C(NCCN1CCNCC1)Nc1ccc(Cl)cc1,train,4,0,1,49880 +neg,NEG-C017082,O=C(NCCN1CCOCC1)Nc1ccc(C(=O)/C=C/c2cccc(N3CCOCC3)n2)cc1,train,5,0,1,380898 +neg,NEG-C017083,O=C(NCCN1CCOCC1)Nc1nc2ccc(Sc3nnc4ccc(-c5ccc(F)cc5)nn34)cc2s1,train,4,0,1,374993 +neg,NEG-C017085,O=C(NCCN1CCOCC1)c1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)ccnc2[nH]1,train,8,0,1,408695 +neg,NEG-C017086,O=C(NCCN1CCS(=O)(=O)CC1)C1CCCCN1C(=O)c1ccco1,train,4,0,1,526547 +neg,NEG-C017088,O=C(NCCNC(=O)c1ccc(Br)o1)c1cccnc1,train,11,0,2,37667 +neg,NEG-C017089,O=C(NCCNC(=O)c1ccc(Cl)c(Cl)c1)c1ccncc1,train,7,0,1,85020 +neg,NEG-C017090,O=C(NCCNC(=O)c1ccc(Cl)cc1Cl)c1ccco1,train,7,0,1,57081 +neg,NEG-C017091,O=C(NCCNC(=O)c1ccc(Cl)cc1Cl)c1cnccn1,train,5,0,1,453395 +neg,NEG-C017093,O=C(NCCNC(=O)c1ccccc1)NC1c2ccccc2CC1O,train,5,0,1,256245 +neg,NEG-C017094,O=C(NCCNC(=O)c1ccccc1Br)c1ccncc1,train,8,0,1,86586 +neg,NEG-C017095,O=C(NCCNC(=O)c1cccnc1Cl)c1ccc2ccccc2n1,train,4,0,1,201545 +neg,NEG-C017096,O=C(NCCNC(=O)c1cccs1)c1ccc(Br)o1,train,8,0,1,449020 +neg,NEG-C017103,O=C(NCCNc1ccc(-n2cccn2)nn1)c1cccs1,train,8,0,1,62173 +neg,NEG-C017105,O=C(NCCO)c1cccc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)c1,train,5,0,1,276381 +neg,NEG-C017107,O=C(NCCOCCn1cccn1)c1cc(=O)c2ccccc2o1,train,16,0,1,168099 +neg,NEG-C017109,O=C(NCCS(=O)(=O)N1CCN(c2ccccc2)CC1)c1ccccc1C(F)(F)F,train,8,0,1,286345 +neg,NEG-C017110,O=C(NCCS(=O)(=O)N1CCN(c2ccccc2F)CC1)c1cc2ccccc2o1,train,8,0,1,542081 +neg,NEG-C017112,O=C(NCCSc1ccccc1)c1cc(-n2cnnc2)ccc1Cl,train,5,0,1,522176 +neg,NEG-C017114,O=C(NCCc1c[nH]c2ccc(Cl)cc12)C(F)(F)c1cccnc1,train,5,0,1,158625 +neg,NEG-C017115,O=C(NCCc1c[nH]c2ccc(Cl)cc12)C1CCc2[nH]ncc2C1,train,5,0,1,212605 +neg,NEG-C017116,O=C(NCCc1c[nH]c2ccc(Cl)cc12)c1cccc(NC(=O)c2nnc(C3CC3)s2)c1,train,8,0,1,348905 +neg,NEG-C017117,O=C(NCCc1c[nH]c2ccc(F)cc12)C1(c2ccccc2)CCOCC1,train,5,0,1,335669 +neg,NEG-C017118,O=C(NCCc1c[nH]c2ccccc12)C(Cn1cnnn1)c1ccccc1,train,5,0,1,283587 +neg,NEG-C017119,O=C(NCCc1c[nH]c2ccccc12)C1(c2ccccc2)CCOCC1,train,5,0,1,337474 +neg,NEG-C017120,O=C(NCCc1c[nH]c2ccccc12)C1CC(=O)N(c2n[nH]c3cccc(F)c23)C1,train,5,0,1,489350 +neg,NEG-C017121,O=C(NCCc1c[nH]c2ccccc12)C1CC(=O)N(c2n[nH]c3ccccc23)C1,train,5,0,1,332999 +neg,NEG-C017122,O=C(NCCc1c[nH]c2ccccc12)C1CCCN1c1nnc(N2CCCC2=O)s1,train,5,0,1,318877 +neg,NEG-C017123,O=C(NCCc1c[nH]c2ccccc12)C1CCN(c2ncnc3c2oc2ccccc23)CC1,train,6,0,1,384699 +neg,NEG-C017124,O=C(NCCc1c[nH]c2ccccc12)N1CCCCC1c1ncc[nH]1,train,8,0,1,262698 +neg,NEG-C017125,O=C(NCCc1c[nH]c2ccccc12)N1CCC[C@H]1CN1CCOCC1,train,4,0,1,299164 +neg,NEG-C017126,O=C(NCCc1c[nH]c2ccccc12)NC1CC(=O)N(c2ccc(F)cc2)C1,train,8,0,1,310669 +neg,NEG-C017128,O=C(NCCc1c[nH]c2ccccc12)c1cc(-c2cccnc2)nc2ccccc12,train,13,0,2,373699 +neg,NEG-C017129,O=C(NCCc1c[nH]c2ccccc12)c1cc(-c2ccncc2)nc2ccccc12,train,3,0,1,373704 +neg,NEG-C017130,O=C(NCCc1c[nH]c2ccccc12)c1cc2occc2n1Cc1ccccc1,train,5,0,1,363006 +neg,NEG-C017131,O=C(NCCc1c[nH]c2ccccc12)c1ccc(Cl)c(N2CCCCS2(=O)=O)c1,train,8,0,1,312323 +neg,NEG-C017132,O=C(NCCc1c[nH]c2ccccc12)c1ccc(NCC2CC2)nc1,train,5,0,1,539322 +neg,NEG-C017133,O=C(NCCc1c[nH]c2ccccc12)c1ccc2nccn2n1,train,8,0,1,162690 +neg,NEG-C017134,O=C(NCCc1c[nH]c2ccccc12)c1ncnc2c1CCCC2,train,2,0,1,253662 +neg,NEG-C017135,O=C(NCCc1ccc(Cl)cc1)c1ccnc(OC2CCOC2)c1,train,7,0,1,212502 +neg,NEG-C017137,O=C(NCCc1ccc(O)cc1)C(c1ccccc1)n1cccc1,train,5,0,1,282285 +neg,NEG-C017138,O=C(NCCc1ccc(O)cc1)NC1CCS(=O)(=O)C1,train,5,0,1,48989 +neg,NEG-C017139,O=C(NCCc1ccc(O)cc1)Nc1ccn(Cc2ccccn2)n1,train,5,0,1,214907 +neg,NEG-C017140,O=C(NCCc1ccc(O)cc1)c1ccc2nc(C(F)(F)F)[nH]c2c1,train,6,0,1,159191 +neg,NEG-C017142,O=C(NCCc1ccc2[nH]ccc2c1)C1(O)CCCC1,train,5,0,1,142171 +neg,NEG-C017143,O=C(NCCc1ccc2c(c1)OCO2)c1ccccc1CCO,train,8,0,1,215631 +neg,NEG-C017144,O=C(NCCc1ccc2cn[nH]c2c1)N1CCCC1,train,5,0,1,71954 +neg,NEG-C017146,O=C(NCCc1cccc(O)c1)N1CCC(C(=O)N2CCCC2)CC1,train,5,0,1,536336 +neg,NEG-C017148,O=C(NCCc1ccccc1)c1cc(-c2cccnc2)nc2ccccc12,train,5,0,1,348567 +neg,NEG-C017150,O=C(NCCc1ccccc1)c1ccccc1NC(=O)C1CC1,train,5,0,1,252232 +neg,NEG-C017151,O=C(NCCc1cccs1)c1ccc(CS(=O)(=O)Cc2ccccc2Cl)o1,train,8,0,1,245060 +neg,NEG-C017152,O=C(NCCc1cccs1)c1cncc(Br)c1,train,8,0,1,22138 +neg,NEG-C017153,O=C(NCCc1ccncc1)Nc1ccc(Cl)c(Cl)c1,train,8,0,1,58663 +neg,NEG-C017155,O=C(NCCc1ccncc1)c1cc(-c2ccncc2)nc2ccccc12,train,4,0,1,329428 +neg,NEG-C017156,O=C(NCCc1ccncc1)c1ccc(OC2CCSC2)nc1,train,8,0,1,524003 +neg,NEG-C017157,O=C(NCCc1ccncc1)c1cnc(OC2CCOC2)c(Cl)c1,train,13,0,2,170187 +neg,NEG-C017158,O=C(NCCc1coc(-c2ccc(F)cc2)n1)c1n[nH]c2c1CCC2,train,8,0,1,206586 +neg,NEG-C017160,O=C(NCCc1nc(-c2ccc(Cl)cc2)n[nH]1)c1cc(F)cc(F)c1,train,8,0,1,157204 +neg,NEG-C017161,O=C(NCCc1nc(-c2ccc3c(c2)OCO3)n[nH]1)c1ccc(F)c(Cl)c1,train,8,0,1,199722 +neg,NEG-C017162,O=C(NCCc1nc2ccccc2[nH]1)C(c1ccccc1)c1ccccc1,train,5,0,1,349898 +neg,NEG-C017165,O=C(NCCc1nnc(-c2ccccc2)o1)c1ccc(F)c(F)c1,train,8,0,1,157624 +neg,NEG-C017166,O=C(NCCc1nnc(-c2ccccc2)o1)c1ccnc(C(F)(F)F)c1,train,5,0,1,157800 +neg,NEG-C017167,O=C(NCCc1nnc2ccccn12)Nc1cccc2ccccc12,train,8,0,1,243911 +neg,NEG-C017168,O=C(NCCn1cc(-c2cccnc2)cn1)C(c1ccccc1)c1ccccc1,train,5,0,1,363879 +neg,NEG-C017169,O=C(NCCn1cc(-c2ccco2)cn1)C1(c2ccc(Cl)cc2)CCCC1,train,4,0,1,312288 +neg,NEG-C017170,O=C(NCCn1cc(-c2ccncc2)cn1)NCc1cccs1,train,3,0,1,132128 +neg,NEG-C017171,O=C(NCCn1cc(-c2ccoc2)cn1)c1ccc(Cl)s1,train,8,0,1,57288 +neg,NEG-C017172,O=C(NCCn1ccc(-c2ccccn2)n1)Nc1ccc(F)cc1,train,5,0,1,164361 +neg,NEG-C017173,O=C(NCCn1ccc(-c2ccncc2)n1)c1ccc(Cl)s1,train,8,0,1,85353 +neg,NEG-C017174,O=C(NCCn1ccc(-c2ccsc2)n1)c1ccsc1,train,3,0,1,59668 +neg,NEG-C017176,O=C(NCCn1ccc2ccccc21)Nc1c[nH]c2ccccc12,train,8,0,1,246816 +neg,NEG-C017178,O=C(NCCn1cccc1)c1ccc(OC2CCOC2)nc1,train,8,0,1,138498 +neg,NEG-C017180,O=C(NCCn1cccn1)c1ccc(N2CCCCS2(=O)=O)cc1Cl,train,2,0,1,462890 +neg,NEG-C017181,O=C(NCCn1ccn2nccc12)C1(c2cccs2)CCCC1,train,6,0,1,181355 +neg,NEG-C017183,O=C(NCCn1ccnc1)c1c[nH]c(=O)c2ccccc12,train,5,0,1,456642 +neg,NEG-C017184,O=C(NCCn1cnc(C2CC2)cc1=O)c1ccc(Cl)cc1,train,8,0,1,125560 +neg,NEG-C017185,O=C(NCCn1cnc(C2CC2)cc1=O)c1ccc2cc[nH]c2c1,train,8,0,1,473025 +neg,NEG-C017186,O=C(NCCn1cnc2ccsc2c1=O)C1(c2ccc(Cl)cc2)CCCC1,train,8,0,1,281385 +neg,NEG-C017187,O=C(NCCn1cnc2ccsc2c1=O)C1(c2ccccc2)CCOCC1,train,8,0,1,285036 +neg,NEG-C017188,O=C(NCCn1cncn1)c1ccccc1S(=O)(=O)N1CCCCC1,train,5,0,1,146818 +neg,NEG-C017189,O=C(NCCn1nc(-c2ccc(F)cc2)ccc1=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,train,5,0,1,352248 +neg,NEG-C017191,O=C(NCCn1nc(-c2ccccc2)ccc1=O)c1cc(-c2ccccc2)n[nH]1,train,8,0,1,489245 +neg,NEG-C017192,O=C(NCCn1nc(-c2cccnc2)ccc1=O)Nc1ccc(F)cc1F,train,5,0,1,201622 +neg,NEG-C017193,O=C(NCCn1nc(-c2cnccn2)cc1C1CC1)NCc1ccc(Cl)cc1,train,5,0,1,482555 +neg,NEG-C017195,O=C(NCCn1ncc2c(=O)n(Cc3ccc(F)cc3)cnc21)c1cccc2ccccc12,train,3,0,1,373569 +neg,NEG-C017198,O=C(NCCn1ncc2c(NCc3ccco3)ncnc21)c1ccc(F)cc1F,train,8,0,1,241212 +neg,NEG-C017200,O=C(NC[C@@H](C(=O)O)c1ccccc1)OCc1ccccc1,train,5,0,1,467670 +neg,NEG-C017201,O=C(NC[C@@H](O)c1cccc(Cl)c1)c1cn[nH]c1-c1c(F)cccc1F,train,5,0,1,471863 +neg,NEG-C017202,O=C(NC[C@@H](O)c1cccc(Cl)c1)c1cn[nH]c1-c1ccc(Cl)s1,train,8,0,1,461132 +neg,NEG-C017203,O=C(NC[C@@H](O)c1cccc(Cl)c1)c1cn[nH]c1-c1ccsc1,train,8,0,1,119931 +neg,NEG-C017204,O=C(NC[C@@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1cc(Cl)c(Cl)s1,train,8,0,1,242572 +neg,NEG-C017205,O=C(NC[C@@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1ccc(Cl)s1,train,5,0,1,244919 +neg,NEG-C017206,O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1ccnc(NC2CCC2)c1,train,2,0,1,343299 +neg,NEG-C017207,O=C(NC[C@H](O)CO)c1ccncc1Nc1ccc(I)cc1F,train,8,0,1,90048 +neg,NEG-C017208,O=C(NC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1cc(Cl)c(Cl)s1,train,5,0,1,242557 +neg,NEG-C017210,O=C(NC[C@]12CCC[C@H]1CN(c1ccc3nnnn3n1)C2)C1=CCOCC1,train,5,0,1,229595 +neg,NEG-C017212,O=C(NCc1[nH]ncc1Br)[C@]12CNC[C@H]1COC2,train,5,0,1,16163 +neg,NEG-C017214,O=C(NCc1c[nH]c(=O)c2ccccc12)N1CCCCC1c1ccc(F)cc1,train,5,0,1,545142 +neg,NEG-C017215,O=C(NCc1cc(-c2ccco2)cs1)Nc1ccccc1Cl,train,8,0,1,118536 +neg,NEG-C017216,O=C(NCc1cc2c([nH]c1=O)CCC2)NC(c1cccc(C(F)(F)F)c1)C1CCOCC1,train,8,0,1,492546 +neg,NEG-C017217,O=C(NCc1cc2ccccc2[nH]1)c1cc[nH]c(=O)c1,train,8,0,1,512448 +neg,NEG-C017218,O=C(NCc1cc2ccccc2[nH]1)c1ccc(COc2ccccc2Cl)o1,train,8,0,1,303942 +neg,NEG-C017219,O=C(NCc1ccc(-c2ccccc2)cc1)C1CC(O)CN1C(=O)c1ccc(F)cc1,train,8,0,1,374949 +neg,NEG-C017222,O=C(NCc1ccc(-c2ccsc2)o1)c1ccc(Cl)s1,train,5,0,1,508761 +neg,NEG-C017223,O=C(NCc1ccc(-c2cnc[nH]2)cc1)C1CC12CCCC2,train,5,0,1,220722 +neg,NEG-C017226,O=C(NCc1ccc(C(=O)N2CCCCC2)cc1)N1CCn2cncc2C1,train,5,0,1,295398 +neg,NEG-C017227,O=C(NCc1ccc(C(=O)N2CCc3c(nc[nH]c3=O)C2)cc1)OCc1ccccc1,train,8,0,1,491840 +neg,NEG-C017228,O=C(NCc1ccc(Cl)c(O)c1)OCCc1ccc(F)cc1,train,8,0,1,122515 +neg,NEG-C017230,O=C(NCc1ccc(Cl)cc1)NC1CN(c2ccccn2)C1,train,2,0,1,129744 +neg,NEG-C017231,O=C(NCc1ccc(Cl)cc1)NCC1CC(=O)N(Cc2ccc(F)cc2)C1,train,4,0,1,284056 +neg,NEG-C017234,O=C(NCc1ccc(Cl)cc1)c1ccc(OCC2CCCO2)nc1,train,5,0,1,212497 +neg,NEG-C017236,O=C(NCc1ccc(Cl)cc1Cl)c1ccc2nncn2n1,train,8,0,1,54604 +neg,NEG-C017239,O=C(NCc1ccc(F)cc1)C1(c2cccs2)CCOCC1,train,3,0,1,467879 +neg,NEG-C017241,O=C(NCc1ccc(F)cc1)C1CCN(S(=O)(=O)c2cc(Cl)cc(Cl)c2)CC1,train,5,0,1,248037 +neg,NEG-C017242,O=C(NCc1ccc(F)cc1)N1CCc2nc3cc[nH]n3c(=O)c2C1,train,8,0,1,466446 +neg,NEG-C017243,O=C(NCc1ccc(F)cc1)N1CCn2nc(C3CC3)cc2C1,train,8,0,1,174875 +neg,NEG-C017244,O=C(NCc1ccc(F)cc1)NC1CN(c2cnccn2)C1,train,5,0,1,93042 +neg,NEG-C017246,O=C(NCc1ccc(F)cc1)NCC(O)c1ccc(-c2ccco2)o1,train,5,0,1,206401 +neg,NEG-C017248,O=C(NCc1ccc(F)cc1)c1ccc(-c2ccsc2)nc1,train,8,0,1,521707 +neg,NEG-C017249,O=C(NCc1ccc(F)cc1)c1ccnc(OC2CCCC2)c1,train,8,0,1,213096 +neg,NEG-C017251,O=C(NCc1ccc(F)cc1F)c1ccc(Cn2c(C(F)(F)F)nc3cccnc32)cc1,train,4,0,1,488928 +neg,NEG-C017252,O=C(NCc1ccc(NC(=O)c2cc3c([nH]c2=O)CCC3)cc1)c1ccc(Br)cc1,train,5,0,1,491571 +neg,NEG-C017253,O=C(NCc1ccc(OC(F)(F)F)cc1)C1COCC(=O)N1Cc1cccs1,train,4,0,1,206148 +neg,NEG-C017255,O=C(NCc1ccc(OC(F)(F)F)cc1)c1cncc(N2CCOCC2)c1,train,8,0,1,529053 +neg,NEG-C017258,O=C(NCc1ccc(Oc2ccccc2)cc1)c1nc(-c2cc(Br)c(O)c(Br)c2)no1,train,8,0,1,327976 +neg,NEG-C017259,O=C(NCc1ccc(S(=O)(=O)c2cc(F)cc(F)c2)cc1)c1ccc2nccn2c1,train,10,0,1,302785 +neg,NEG-C017260,O=C(NCc1ccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)c1cnc2[nH]ncc2c1,train,4,0,1,485507 +neg,NEG-C017262,O=C(NCc1ccc2c(c1)CCCN2C(=O)C1CCC1)c1cc(F)ccc1Cl,train,4,0,1,333283 +neg,NEG-C017265,O=C(NCc1cccc(C(F)(F)F)c1)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1,train,5,0,1,279624 +neg,NEG-C017266,O=C(NCc1cccc(C(F)(F)F)c1)c1c[nH]c2ncccc12,train,5,0,1,117310 +neg,NEG-C017267,O=C(NCc1cccc(C(F)(F)F)c1)c1ccc2c(c1)OCO2,train,5,0,1,117337 +neg,NEG-C017268,O=C(NCc1cccc(C(F)(F)F)c1)c1csc(C(=O)NC2CCCC2)n1,train,6,0,1,209336 +neg,NEG-C017269,O=C(NCc1cccc(Cl)c1)NCc1ccnc(-n2ccnc2)c1,train,5,0,1,163490 +neg,NEG-C017270,O=C(NCc1cccc(NC(=O)C2CCC2)c1)NC1c2ccccc2CC1O,train,5,0,1,339414 +neg,NEG-C017271,O=C(NCc1cccc(O)c1)C1CCN(c2cnccn2)CC1,train,5,0,1,180834 +neg,NEG-C017272,O=C(NCc1cccc(O)c1)NC1CCN(C(=O)C2CC2)CC1,train,8,0,1,189964 +neg,NEG-C017273,O=C(NCc1cccc(O)c1)Nc1nc(-c2ccncc2)cs1,train,5,0,1,515978 +neg,NEG-C017274,O=C(NCc1cccc(O)c1)c1cc2cc(F)ccc2[nH]1,train,5,0,1,461280 +neg,NEG-C017275,O=C(NCc1cccc2cc[nH]c12)N1CCC2(C1)OCc1ccccc12,train,3,0,1,310974 +neg,NEG-C017279,O=C(NCc1ccccc1)NC1c2ccccc2CSc2ccccc21,train,4,0,1,489371 +neg,NEG-C017281,O=C(NCc1ccccc1)Nc1ccc2onc(CN3CCOCC3)c2c1,train,5,0,1,287769 +neg,NEG-C017283,O=C(NCc1ccccc1)c1cc(-c2ccncc2)n[nH]1,train,8,0,1,461561 +neg,NEG-C017284,O=C(NCc1ccccc1)c1cc(=O)[nH]c(C2CC2)n1,train,8,0,1,90447 +neg,NEG-C017285,O=C(NCc1ccccc1)c1ccc(=O)n(CCN2CCCC2)c1,train,5,0,1,480384 +neg,NEG-C017287,O=C(NCc1ccccc1)c1csc(Nc2ccncn2)n1,train,5,0,1,86256 +neg,NEG-C017288,O=C(NCc1ccccc1-c1ccsc1)Nc1ccccc1,train,3,0,1,527804 +neg,NEG-C017289,O=C(NCc1ccccc1-c1ccsc1)c1cccc(Cl)c1,train,4,0,1,199929 +neg,NEG-C017290,O=C(NCc1ccccc1Br)c1ccc(-c2cccnc2)nc1,train,5,0,1,199559 +neg,NEG-C017291,O=C(NCc1ccccc1Cn1cncn1)Nc1cn[nH]c1-c1nccs1,train,8,0,1,522880 +neg,NEG-C017292,O=C(NCc1ccccc1F)c1ccc2c(c1)Sc1ncccc1C(=O)N2C1CC1,train,8,0,1,348095 +neg,NEG-C017293,O=C(NCc1ccccn1)C1CN(S(=O)(=O)c2cccs2)CC12CCCCC2,train,5,0,1,295135 +neg,NEG-C017297,O=C(NCc1ccccn1)c1ccc(COc2cc(Cl)ccc2Cl)cc1,train,5,0,1,275105 +neg,NEG-C017299,O=C(NCc1cccnc1)Nc1nc2c(s1)COCC2,train,5,0,1,42366 +neg,NEG-C017301,O=C(NCc1cccnc1)c1ccccc1C(=O)c1ccccc1,train,4,0,1,537184 +neg,NEG-C017303,O=C(NCc1cccnc1-c1cccs1)Nc1ccccc1F,train,5,0,1,521979 +neg,NEG-C017305,O=C(NCc1ccco1)C1CCCN(S(=O)(=O)c2c[nH]c(C(=O)N3CCCCCC3)c2)C1,train,6,0,1,345299 +neg,NEG-C017306,O=C(NCc1ccco1)C1CCCN1c1ccnc2c(F)cccc12,train,1,0,1,245617 +neg,NEG-C017307,O=C(NCc1ccco1)c1cc(C2CCN(C(=O)c3cccc(C(F)(F)F)c3)CC2)[nH]n1,train,8,0,1,489558 +neg,NEG-C017309,O=C(NCc1ccco1)c1cccc(NC(=O)c2cccs2)c1,train,8,0,1,159694 +neg,NEG-C017310,O=C(NCc1ccco1)c1cccc(Nc2c(-c3ccccc3)nc3cnccn23)c1,train,4,0,1,548514 +neg,NEG-C017312,O=C(NCc1cccs1)C1CC(=O)N(c2ccccc2)C1,train,5,0,1,126954 +neg,NEG-C017314,O=C(NCc1cccs1)NCC1(O)CCc2ccccc21,train,5,0,1,134667 +neg,NEG-C017316,O=C(NCc1cccs1)Nc1ccc2c(c1)N(C(=O)c1ccccc1)CCC2,train,4,0,1,332711 +neg,NEG-C017317,O=C(NCc1cccs1)Nc1cnn(CC2CCCCO2)c1,train,4,0,1,106424 +neg,NEG-C017318,O=C(NCc1cccs1)c1ccnc(OC2CCOC2)c1,train,8,0,1,93450 +neg,NEG-C017319,O=C(NCc1ccnc(-c2ccco2)c1)c1ccc(Cl)s1,train,8,0,1,82252 +neg,NEG-C017320,O=C(NCc1ccnc(-c2cccs2)c1)Nc1ccccc1Cl,train,8,0,1,158876 +neg,NEG-C017321,O=C(NCc1ccnc(-n2ccnc2)c1)c1cncc2ccccc12,train,5,0,1,240490 +neg,NEG-C017322,O=C(NCc1ccncc1)N1CCC(n2nc(C3CC3)[nH]c2=O)CC1,train,5,0,1,189001 +neg,NEG-C017323,O=C(NCc1ccncc1)Nc1ccc(S(=O)(=O)N2CC3CCC(C2)O3)cc1,train,4,0,1,260500 +neg,NEG-C017324,O=C(NCc1ccncc1)c1csc(Nc2ccccc2)n1,train,8,0,1,121620 +neg,NEG-C017325,O=C(NCc1ccoc1)c1cnc(-c2ccc3c(c2)OCO3)s1,train,5,0,1,117590 +neg,NEG-C017327,O=C(NCc1cn(-c2ccc(F)cc2)nn1)c1cccs1,train,5,0,1,56525 +neg,NEG-C017328,O=C(NCc1cn(CCO)c(=O)[nH]c1=O)c1ccc2c(c1)CCCC2,train,8,0,1,221517 +neg,NEG-C017329,O=C(NCc1cn(Cc2ccccc2Cl)nn1)c1cccs1,train,4,0,1,85340 +neg,NEG-C017330,O=C(NCc1cnc[nH]1)c1cc(-c2ccccc2)no1,train,5,0,1,58177 +neg,NEG-C017331,O=C(NCc1cncc(-c2ccco2)c1)c1cccc(Cl)c1,train,8,0,1,157305 +neg,NEG-C017332,O=C(NCc1cncc(-c2ccco2)c1)c1cccc2ccccc12,train,5,0,1,303617 +neg,NEG-C017334,O=C(NCc1cncc(-c2ccoc2)c1)c1ccc(Cl)s1,train,8,0,1,82212 +neg,NEG-C017335,O=C(NCc1cncc(N2CCCC2=O)c1)c1cncc(F)c1,train,9,0,1,123628 +neg,NEG-C017336,O=C(NCc1cnn2ccccc12)Nc1ccc2c(c1)OCO2,train,5,0,1,121492 +neg,NEG-C017338,O=C(NCc1nc(-c2ccc(Cl)cc2)no1)c1ccccc1,train,8,0,1,117015 +neg,NEG-C017339,O=C(NCc1nc(-c2ccco2)n[nH]1)N1CCC(c2ccccn2)CC1,train,5,0,1,219688 +neg,NEG-C017340,O=C(NCc1nc(-c2ccco2)n[nH]1)[C@@H]1CCCO1,train,5,0,1,27008 +neg,NEG-C017342,O=C(NCc1nc(C(F)(F)F)n[nH]1)C1CCCC1,train,7,0,1,3126 +neg,NEG-C017344,O=C(NCc1nc2ccccc2[nH]1)C1CC(=O)N(c2ccc(Cl)cc2)C1,train,5,0,1,532914 +neg,NEG-C017345,O=C(NCc1nc2ccccc2[nH]1)c1cc(-c2ccncc2)n[nH]1,train,8,0,1,160304 +neg,NEG-C017346,O=C(NCc1nc2ccccc2[nH]1)c1ccc2nc(C3CC3)cn2n1,train,8,0,1,205022 +neg,NEG-C017347,O=C(NCc1nc2ccccc2[nH]1)c1coc2ccccc12,train,8,0,1,157960 +neg,NEG-C017349,O=C(NCc1nc2ncccc2[nH]1)c1csc(C2CCCO2)n1,train,5,0,1,91250 +neg,NEG-C017350,O=C(NCc1ncc(C(F)(F)F)[nH]1)C1CC1C1CCCCC1,train,6,0,1,105429 +neg,NEG-C017351,O=C(NCc1ncccc1F)c1coc(CCNCCc2nc3ccccc3[nH]2)n1,train,1,0,1,541840 +neg,NEG-C017353,O=C(NCc1nccnc1-c1ccsc1)c1cncc(F)c1,train,5,0,1,82675 +neg,NEG-C017355,O=C(NCc1nn(C2CCCC2)c(=O)c2ccccc12)c1c(F)cccc1Cl,train,5,0,1,306201 +neg,NEG-C017357,O=C(NCc1nn[nH]n1)c1ccn(-c2ccccc2)n1,train,5,0,1,22916 +neg,NEG-C017358,O=C(NCc1nnc2cc(C(F)(F)F)ccn12)N1CCOCC1,train,8,0,1,41616 +neg,NEG-C017359,O=C(NCc1nnc2n1CCCC2)C1NCCOc2ccccc21,train,3,0,1,184532 +neg,NEG-C017360,O=C(NCc1nnc2n1CCCC2)c1cc(-c2cccs2)[nH]n1,train,16,0,2,94514 +neg,NEG-C017361,O=C(NCc1nnnn1-c1ccc(Cl)cc1)C(c1ccccc1)c1ccccc1,train,5,0,1,328995 +neg,NEG-C017364,O=C(NCc1nnnn1-c1ccccc1)C1CCCCN1C(=O)c1ccccc1,train,8,0,1,314186 +neg,NEG-C017365,O=C(NCc1nnnn1C1CCCCC1)c1c(F)cccc1F,train,5,0,1,95528 +neg,NEG-C017367,O=C(NN1C(=O)C2C3C=CC(C4CC34)C2C1=O)c1ccc(Cl)cc1,train,8,0,1,201372 +neg,NEG-C017368,O=C(NN1CCCCC1)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(C#Cc3ccc(C(F)(F)F)cc3)s2)c1CNS(=O)(=O)N1CCCC1,train,4,0,1,412351 +neg,NEG-C017369,O=C(NN=Cc1c(O)ccc2ccccc12)c1ccncc1,train,8,0,1,157986 +neg,NEG-C017370,O=C(NN=Cc1ccc2c3c(cccc13)CC2)c1cccnc1,train,8,0,1,240136 +neg,NEG-C017372,O=C(NNC(=O)C1C2CCCCC21)Nc1ccc(Cl)cc1,train,16,0,1,98246 +neg,NEG-C017373,O=C(NNC(=O)C1CCCCC1)Nc1ccc(Cl)c(Cl)c1,train,8,0,1,67969 +neg,NEG-C017375,O=C(NNC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O)[C@@H]1CCCNC1,train,5,0,1,52400 +neg,NEG-C017376,O=C(NNC(=O)c1ccc(Cl)cc1Cl)Nc1ccccc1,train,8,0,1,56024 +neg,NEG-C017377,O=C(NNC(=O)c1ccccc1I)c1cccs1,train,8,0,1,35275 +neg,NEG-C017378,O=C(NNC(=O)c1cccs1)c1ccc(Br)o1,train,5,0,1,6627 +neg,NEG-C017379,O=C(NNC(=O)c1cncc(Br)c1)c1cccnc1,train,5,0,1,34907 +neg,NEG-C017380,O=C(NNC(=O)c1csc2c1CCCC2)Nc1cccc(Cl)c1,train,8,0,1,125642 +neg,NEG-C017381,O=C(NNC(=O)c1csc2ccccc12)Nc1cccc(Cl)c1,train,8,0,1,117062 +neg,NEG-C017382,O=C(NNC(=S)Nc1ccc(Cl)cc1)c1sc2ccccc2c1Cl,train,5,0,1,116249 +neg,NEG-C017383,O=C(NNC(=S)Nc1ccc(F)cc1)Nc1ccccc1,train,8,0,1,59452 +neg,NEG-C017384,O=C(NNC(=S)Nc1ccccc1)NNC(=S)Nc1ccccc1,train,8,0,1,94629 +neg,NEG-C017385,O=C(NNC1CC(=O)N(c2ccc(F)c(Cl)c2)C1=O)c1ccncc1,train,5,0,1,116942 +neg,NEG-C017387,O=C(NNS(=O)(=O)c1ccccc1F)c1cc(F)cc(-c2ccccn2)c1,train,5,0,1,198889 +neg,NEG-C017389,O=C(NNc1cccc(Cl)n1)c1cn2cc(C(F)(F)F)cc(Cl)c2n1,train,8,0,1,80159 +neg,NEG-C017390,O=C(NNc1cccc(Cl)n1)c1cncc(Br)c1,train,8,0,1,19747 +neg,NEG-C017391,O=C(NNc1ccccc1)c1ccncc1,train,5,0,1,22626 +neg,NEG-C017392,O=C(NNc1ccccc1Br)C(O)(c1ccccc1)c1ccccc1,train,8,0,1,275991 +neg,NEG-C017394,O=C(NNc1nc2cc(F)ccc2n2cccc12)c1cnccn1,train,5,0,1,460704 +neg,NEG-C017396,O=C(NO)c1ccc(CC(=O)N(CCO)c2ccccc2)cc1,train,5,0,1,171621 +neg,NEG-C017397,O=C(NO)c1ccc(CN2CCCc3cc(Cl)ccc32)cc1,train,7,0,1,166108 +neg,NEG-C017399,O=C(NO)c1ccc(O)c(O)c1,train,5,0,1,433626 +neg,NEG-C017400,O=C(NO)c1cccc(C(=O)NCCc2ccccc2)c1,train,8,0,1,127123 +neg,NEG-C017401,O=C(NO)c1cnc(N2C[C@@H]3C(NCc4ccc5cc(F)ccc5n4)[C@@H]3C2)nc1,train,8,0,1,482040 +neg,NEG-C017403,O=C(NO)c1cnc(NC2(c3ccccc3)CC2)nc1,train,5,0,1,509607 +neg,NEG-C017404,O=C(NO)c1cnc(NC2(c3ccccc3)CCC(F)(F)CC2)nc1,train,8,0,1,170628 +neg,NEG-C017405,O=C(NOCC(O)CO)c1cc(Br)c(F)c(F)c1Nc1ccc(I)cc1F,train,5,0,1,118231 +neg,NEG-C017407,O=C(NOCCO)c1cc(CN2OCCCC2=O)c(F)c(F)c1Nc1ccc(I)cc1F,train,8,0,1,279550 +neg,NEG-C017409,O=C(NOC[C@H](O)CO)c1ccc(F)c(F)c1Nc1ccc(I)cc1F,train,8,0,1,120389 +neg,NEG-C017411,O=C(NOCc1ccccc1)c1cnc(C2CC2)[nH]c1=O,train,8,0,1,90701 +neg,NEG-C017413,O=C(NOCc1cccnc1)C1CCS(=O)(=O)c2ccccc21,train,5,0,1,127641 +neg,NEG-C017414,O=C(NOCc1cccnc1)[C@]12CCC[C@H]1OCC2,train,4,0,1,71541 +neg,NEG-C017415,O=C(NOCc1cccnc1)c1cc(=O)[nH]c(C2CC2)n1,train,8,0,1,62006 +neg,NEG-C017416,O=C(NS(=O)(=O)C1CCC1)c1cnc(C2CC2)s1,train,8,0,1,15889 +neg,NEG-C017418,O=C(NS(=O)(=O)C1CCCCC1)c1coc(Br)c1,train,5,0,1,15440 +neg,NEG-C017421,O=C(NS(=O)(=O)CC1CCCCC1)C1CCCC1C(F)F,train,8,0,1,78567 +neg,NEG-C017422,O=C(NS(=O)(=O)CC1CCCCO1)C1CCCC1,train,6,0,1,450765 +neg,NEG-C017425,O=C(NS(=O)(=O)Cc1cccc2cccnc12)C1CC1,train,5,0,1,61650 +neg,NEG-C017426,O=C(NS(=O)(=O)Cc1ccccn1)[C@H]1C[C@@H]1C1CCNCC1,train,5,0,1,108650 +neg,NEG-C017427,O=C(NS(=O)(=O)Cc1cccnc1)C1CCC2CC2C1,train,8,0,1,510556 +neg,NEG-C017428,O=C(NS(=O)(=O)Cc1ccon1)C1CC2CCC1C2,train,8,0,1,29532 +neg,NEG-C017429,O=C(NS(=O)(=O)N1CCC1)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F,train,5,0,1,494303 +neg,NEG-C017430,O=C(NS(=O)(=O)N1CCCC1)c1ccc(F)c(Cl)c1,train,8,0,1,504219 +neg,NEG-C017431,O=C(NS(=O)(=O)c1c(Cl)ccc(F)c1F)C1CCCCO1,train,8,0,1,449220 +neg,NEG-C017434,O=C(NS(=O)(=O)c1ccc2c(c1)CCCC2)C(F)(F)C1CCOCC1,train,6,0,1,525354 +neg,NEG-C017436,O=C(NS(=O)(=O)c1cccc2ncccc12)C1CC1,train,8,0,1,38597 +neg,NEG-C017437,O=C(NS(=O)(=O)c1ccccc1)C1CC2C=CC1C2,train,7,0,1,64894 +neg,NEG-C017438,O=C(NS(=O)(=O)c1ccccc1)[C@@H]1C[C@H]2CC[C@@H]1O2,train,6,0,1,44644 +neg,NEG-C017439,O=C(NS(=O)(=O)c1cccs1)C1CC1(F)F,train,8,0,1,437858 +neg,NEG-C017442,O=C(NS(=O)(=O)c1sccc1Cl)C1CCC2CCCCC2C1,train,8,0,1,105333 +neg,NEG-C017443,O=C(N[C@@H](C(=O)O)c1ccccc1)c1ccccc1,train,5,0,1,86445 +neg,NEG-C017444,O=C(N[C@@H](C1CC1)C(F)(F)F)c1cc(-c2cnn3cc(-c4ccc(F)cc4)cnc23)cs1,train,5,0,1,328244 +neg,NEG-C017446,O=C(N[C@@H](COc1ccc2[nH]c(=O)[nH]c2c1)c1ccccc1)c1cccn(Cc2ccc(F)c(F)c2)c1=O,train,8,0,1,397511 +neg,NEG-C017447,O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)c1ccccc1,train,8,0,1,204133 +neg,NEG-C017449,O=C(N[C@@H](Cc1ccc2ccccc2c1)C(=O)O)OCc1ccccc1,train,5,0,1,541625 +neg,NEG-C017450,O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H](CO)Cc1ccccc1)c1ccccc1,train,8,0,1,377127 +neg,NEG-C017452,O=C(N[C@@H](Cc1ccccc1)C(=O)O)C1CCC(Cn2c(=O)[nH]c3ccccc3c2=O)CC1,train,5,0,1,378272 +neg,NEG-C017455,O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1cc(-c2ccccn2)nc2ccccc12,train,5,0,1,362011 +neg,NEG-C017456,O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1cc2ccccc2[nH]1,train,5,0,1,204097 +neg,NEG-C017457,O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1ccccc1,train,8,0,1,125121 +neg,NEG-C017458,O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1cccnc1,train,5,0,1,456541 +neg,NEG-C017459,O=C(N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)N1C[C@@H](O)[C@@H](O)C1)c1cc2cc(Cl)ccc2[nH]1,train,5,0,1,353192 +neg,NEG-C017462,O=C(N[C@@H](c1ccccc1)[C@@H](O)C(=O)O)c1ccccc1,train,8,0,1,125221 +neg,NEG-C017463,O=C(N[C@@H]1C=C[C@H](CO)C1)c1cccc2cnccc12,train,5,0,1,516818 +neg,NEG-C017464,O=C(N[C@@H]1CC(Cn2cccn2)C[C@H]1O)c1[nH]ncc1C1CCC1,train,4,0,1,191072 +neg,NEG-C017466,O=C(N[C@@H]1CC(Cn2cccn2)C[C@H]1O)c1cccc(-c2ccn[nH]2)c1,train,5,0,1,257110 +neg,NEG-C017467,O=C(N[C@@H]1CC(Cn2cccn2)C[C@H]1O)c1ccnc2c1CCC2,train,8,0,1,225166 +neg,NEG-C017468,O=C(N[C@@H]1CC(Cn2cccn2)C[C@H]1O)c1cnc2c(c1)CCCO2,train,5,0,1,225678 +neg,NEG-C017469,O=C(N[C@@H]1CC(Cn2ccnc2)C[C@H]1O)c1ccc2ccccc2c1,train,5,0,1,284793 +neg,NEG-C017470,O=C(N[C@@H]1CC(Cn2ccnc2)C[C@H]1O)c1cn[nH]c1-c1ccc(Cl)cc1,train,8,0,1,479375 +neg,NEG-C017472,O=C(N[C@@H]1CN2CCC1CC2)c1n[nH]c2ccccc12,train,5,0,1,99954 +neg,NEG-C017475,O=C(N[C@H](C(=O)O)C1CCCCC1)c1cnccn1,train,8,0,1,47057 +neg,NEG-C017477,O=C(N[C@H](CO)C(=O)O)c1ccccc1O,train,5,0,1,2258 +neg,NEG-C017478,O=C(N[C@H](CO)Cc1ccccc1)C(c1ccccc1)n1cnnn1,train,5,0,1,215015 +neg,NEG-C017482,O=C(N[C@H](Cc1ccccc1)C(=O)Nc1ccccn1)C1COc2ccccc2O1,train,5,0,1,350030 +neg,NEG-C017483,O=C(N[C@H](Cc1ccccc1)C(=O)Nc1nccs1)C1COc2ccccc2O1,train,8,0,1,307357 +neg,NEG-C017484,O=C(N[C@H]1CC=CC[C@H]1C(=O)O)[C@@H]1CC[C@H]2C[C@@H]1CO2,train,8,0,1,109463 +neg,NEG-C017485,O=C(N[C@H]1CCCC[C@H]1C(=O)O)c1c[nH]n2c(=O)cc(-c3ccccc3)nc12,train,5,0,1,283429 +neg,NEG-C017488,O=C(N[C@H]1CN2CCC1CC2)c1c[nH]c2ccsc2c1=O,train,5,0,1,96310 +neg,NEG-C017490,O=C(N[C@H]1COC[C@H]1NC(=O)C1CCC=CCC1)C1CCC=CCC1,train,5,0,1,300887 +neg,NEG-C017492,O=C(N[C@H]1C[C@@H]2C[C@H]1N(C(=O)NCc1cccc(F)c1)C2)c1cccs1,train,5,0,1,251901 +neg,NEG-C017494,O=C(Nc1c(C(=O)N2CCCCCC2)cnn1-c1ccccc1)c1cccc(F)c1,train,6,0,1,352141 +neg,NEG-C017495,O=C(Nc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1,train,16,0,1,158512 +neg,NEG-C017496,O=C(Nc1c(F)cccc1F)N1CCN(Cc2nnnn2-c2ccc(Cl)cc2)CC1,train,8,0,1,244720 +neg,NEG-C017497,O=C(Nc1c2c(nn1-c1cccc(Cl)c1)CSC2)c1ccco1,train,7,0,1,117075 +neg,NEG-C017498,O=C(Nc1cc(-c2cccc(CN3CCOCC3)c2)ccc1N1CCOCC1)c1c[nH]c(=O)cc1C(F)(F)F,train,8,0,1,398555 +neg,NEG-C017499,O=C(Nc1cc(-c2cccc(Cl)c2)on1)NC1CCC(O)CC1,train,3,0,1,462412 +neg,NEG-C017500,O=C(Nc1cc(-c2ccccc2)nn1-c1ccccc1)c1ccc([N+](=O)[O-])cc1,train,8,0,1,328402 +neg,NEG-C017501,O=C(Nc1cc(-c2ccccn2)no1)c1ccc2c(c1)OCO2,train,8,0,1,116653 +neg,NEG-C017503,O=C(Nc1cc(-c2cccs2)no1)c1cc(F)cc(F)c1,train,8,0,1,80224 +neg,NEG-C017505,O=C(Nc1cc(-c2ccsc2)no1)C1(c2ccccc2)CC1,train,4,0,1,465834 +neg,NEG-C017507,O=C(Nc1cc(=O)oc2ccccc12)c1ccc(Cl)cc1Cl,train,8,0,1,155495 +neg,NEG-C017508,O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1c(Br)cc(Br)cc1-c1nn[nH]n1,train,4,0,1,155421 +neg,NEG-C017509,O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1ccc(Br)cc1-c1nn[nH]n1,train,8,0,1,155466 +neg,NEG-C017510,O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(Cl)ccc1O,train,6,0,1,115423 +neg,NEG-C017511,O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(Cl)ccc1OP(=O)(O)O,train,8,0,1,515495 +neg,NEG-C017512,O=C(Nc1cc(C(F)(F)F)ccc1C(F)(F)F)c1cc(Br)ccc1O,train,5,0,1,115405 +neg,NEG-C017513,O=C(Nc1cc(C(F)(F)F)ccc1O)Nc1cc(C(F)(F)F)ccc1O,train,8,0,1,81163 +neg,NEG-C017515,O=C(Nc1cc(C(F)(F)F)no1)C1[C@H]2COC[C@@H]12,train,8,0,1,8992 +neg,NEG-C017516,O=C(Nc1cc(C2CC2)[nH]n1)c1ccc(=O)n(-c2ccc(F)cc2)n1,train,8,0,1,465797 +neg,NEG-C017517,O=C(Nc1cc(C2CC2)nn1-c1ccccc1)NC(Cn1ccccc1=O)c1ccccc1,train,8,0,1,384665 +neg,NEG-C017519,O=C(Nc1cc(C2CCCC2)[nH]n1)c1cc(O)ccc1Cl,train,5,0,1,92030 +neg,NEG-C017523,O=C(Nc1cc(Cl)cc(Cl)c1)[C@H]1CCCC[C@H]1C(=O)O,train,5,0,1,454055 +neg,NEG-C017524,O=C(Nc1cc(Cl)cc(Cl)c1)c1cc(=O)c2ccccc2o1,train,5,0,1,155490 +neg,NEG-C017525,O=C(Nc1cc(Cl)cc(Cl)c1)c1ccc2c(c1)OCCO2,train,5,0,1,82108 +neg,NEG-C017526,O=C(Nc1cc(Cl)cc(Cl)c1O)c1c(O)c(Cl)cc(Cl)c1Cl,train,8,0,1,53982 +neg,NEG-C017528,O=C(Nc1cc(Cl)ccc1C(F)(F)F)c1ccncc1,train,5,0,1,453017 +neg,NEG-C017531,O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1,train,16,0,1,507969 +neg,NEG-C017533,O=C(Nc1cc(F)cc(F)c1)C1CCCN(c2ccnc(-c3ccc(F)cc3)n2)C1,train,8,0,1,330138 +neg,NEG-C017535,O=C(Nc1cc(F)cc(N2CCOCC2)c1)N1CCC(C2CCCN2)CC1,train,5,0,1,299912 +neg,NEG-C017536,O=C(Nc1cc(F)ccc1F)C(c1ccccc1)n1cccc1,train,8,0,1,199941 +neg,NEG-C017537,O=C(Nc1cc(F)ccc1F)c1ccc(-n2cccn2)nc1,train,5,0,1,81093 +neg,NEG-C017538,O=C(Nc1cc(O)cc(C(=O)O)c1)Nc1ccc2ccccc2c1,train,5,0,1,200398 +neg,NEG-C017539,O=C(Nc1cc(Oc2cc(F)c(NC(=O)C3(C(=O)Nc4ccc(F)cc4)CC3)cc2F)ccn1)C1CC1,train,8,0,1,383406 +neg,NEG-C017540,O=C(Nc1cc2c3c(c1)CCC(=O)N3CCC2)c1ccccc1Br,train,5,0,1,242365 +neg,NEG-C017541,O=C(Nc1cc2cc[nH]c2cn1)c1ccccc1,train,4,0,1,56585 +neg,NEG-C017542,O=C(Nc1cc2n(n1)CCC2)c1cccc(NC(=O)C2CCCCC2)c1,train,6,0,1,293043 +neg,NEG-C017543,O=C(Nc1ccc(-c2ccccc2C(F)(F)F)s1)C(F)(F)F,train,8,0,1,54073 +neg,NEG-C017544,O=C(Nc1ccc(-c2ccn[nH]2)cc1)c1ccc(Br)cc1,train,8,0,1,116802 +neg,NEG-C017545,O=C(Nc1ccc(-c2ccn[nH]2)cc1)c1nccc(C(F)(F)F)n1,train,5,0,1,81124 +neg,NEG-C017546,O=C(Nc1ccc(-c2cnc[nH]2)cc1)C1CCN(c2cnccn2)CC1,train,5,0,1,254374 +neg,NEG-C017547,O=C(Nc1ccc(-c2nc3ccccc3s2)c(O)c1)c1cccnc1,train,4,0,1,532360 +neg,NEG-C017550,O=C(Nc1ccc(-c2nc3ncccc3o2)cc1)C1CCCCC1,train,4,0,1,249149 +neg,NEG-C017552,O=C(Nc1ccc(-c2noc(=O)[nH]2)cc1)C1CC=CCC1,train,8,0,1,90693 +neg,NEG-C017554,O=C(Nc1ccc(-n2cnnn2)cc1)N1CCCC(OCC(F)(F)F)C1,train,8,0,1,95597 +neg,NEG-C017555,O=C(Nc1ccc(-n2cnnn2)cc1)c1cc(=O)c2ccc(Br)cc2o1,train,5,0,1,155609 +neg,NEG-C017556,O=C(Nc1ccc(-n2cnnn2)cc1)c1ccc(F)cc1F,train,8,0,1,80655 +neg,NEG-C017559,O=C(Nc1ccc(-n2nccn2)nc1)N1CCC(c2cccnc2)CC1,train,8,0,1,529820 +neg,NEG-C017560,O=C(Nc1ccc(=O)n(Cc2cccc(F)c2)c1)C1CCCOC1,train,8,0,1,473572 +neg,NEG-C017561,O=C(Nc1ccc(=O)n(Cc2ccccc2Cl)c1)C1CCS(=O)(=O)C1,train,8,0,1,522898 +neg,NEG-C017562,O=C(Nc1ccc(Br)cc1)c1cc2c(s1)CCCC2,train,8,0,1,86707 +neg,NEG-C017564,O=C(Nc1ccc(C(=O)N2CCCC2)cc1)C(=O)N1CCN(c2ccccc2)CC1,train,5,0,1,356102 +neg,NEG-C017567,O=C(Nc1ccc(C(=O)N2CCCCCC2)cc1)N1CCC(OCCO)CC1,train,6,0,1,326401 +neg,NEG-C017568,O=C(Nc1ccc(C(=O)N2CCCCCC2)cc1)c1cn(C2CCOC2)nn1,train,5,0,1,295588 +neg,NEG-C017569,O=C(Nc1ccc(C(=O)N2CCOCC2)cc1)c1cccs1,train,8,0,1,127289 +neg,NEG-C017570,O=C(Nc1ccc(C(=O)O)cc1)NC1CC1,train,8,0,1,13211 +neg,NEG-C017571,O=C(Nc1ccc(C(=O)OCC2CCCN3CCCCC23)cc1)c1ccccc1,train,5,0,1,368767 +neg,NEG-C017572,O=C(Nc1ccc(C(=O)c2ccc(Br)cc2)cc1)c1ccc(-n2cccn2)nc1,train,5,0,1,327989 +neg,NEG-C017574,O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2ccccc2)cc1,train,6,0,1,550258 +neg,NEG-C017576,O=C(Nc1ccc(C(F)(F)F)nc1)N1CCS(=O)(=O)CC1,train,8,0,1,504245 +neg,NEG-C017577,O=C(Nc1ccc(C(F)(F)F)nc1)NC1(CO)CCCC1,train,8,0,1,45075 +neg,NEG-C017579,O=C(Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1,train,8,0,1,155719 +neg,NEG-C017580,O=C(Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)c1ccccc1Cl,train,7,0,1,115835 +neg,NEG-C017581,O=C(Nc1ccc(C2=NCCN2)cc1)c1ccc(C(=O)Nc2ccc(C3=NCCN3)cc2)c(Cl)c1,train,4,0,1,383755 +neg,NEG-C017582,O=C(Nc1ccc(C2CCC2)cn1)N1CCC(O)(C(F)(F)F)CC1,train,5,0,1,141619 +neg,NEG-C017584,O=C(Nc1ccc(CC(=O)N2CCOCC2)cc1)c1ccc(F)cc1Cl,train,8,0,1,244771 +neg,NEG-C017585,O=C(Nc1ccc(CN2CCCC2=O)cc1)C1CC(=O)N(c2ccccc2F)C1,train,8,0,1,333655 +neg,NEG-C017588,O=C(Nc1ccc(Cc2ccncc2)cc1)c1ccccc1O,train,4,0,1,241509 +neg,NEG-C017589,O=C(Nc1ccc(Cl)c(-c2nc3ccccc3[nH]2)c1)c1ccco1,train,8,0,1,198298 +neg,NEG-C017590,O=C(Nc1ccc(Cl)c(-c2nc3ncccc3o2)c1)C(F)(F)F,train,8,0,1,80113 +neg,NEG-C017591,O=C(Nc1ccc(Cl)c(C(=O)O)c1)c1ccc(OCc2ccccc2)cc1,train,5,0,1,303336 +neg,NEG-C017593,O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)NC1CCCCC1,train,5,0,1,65174 +neg,NEG-C017594,O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1ccc(O)cc1F,train,8,0,1,80530 +neg,NEG-C017595,O=C(Nc1ccc(Cl)c(Cl)c1)C1CCC(N2C(=O)C3C4CCC(C4)C3C2=O)CC1,train,5,0,1,490226 +neg,NEG-C017597,O=C(Nc1ccc(Cl)c(Cl)c1)NC1CN(C2CCOCC2)C1,train,5,0,1,101853 +neg,NEG-C017598,O=C(Nc1ccc(Cl)c(Cl)c1)Nc1ccc2nnsc2c1,train,8,0,1,54203 +neg,NEG-C017599,O=C(Nc1ccc(Cl)c(Cl)c1)c1ccc2nncn2n1,train,4,0,1,34414 +neg,NEG-C017600,O=C(Nc1ccc(Cl)c(N2CCCS2(=O)=O)c1)c1cccc2ccccc12,train,8,0,1,276156 +neg,NEG-C017603,O=C(Nc1ccc(Cl)cc1)C1CN(C(=O)c2cccc(-c3ccco3)c2)CC(F)(F)C1,train,5,0,1,348322 +neg,NEG-C017605,O=C(Nc1ccc(Cl)cc1)N1CCC(c2ccccc2)C1,train,5,0,1,467346 +neg,NEG-C017607,O=C(Nc1ccc(Cl)cc1)NC1CCCc2ccccc21,train,8,0,1,467351 +neg,NEG-C017608,O=C(Nc1ccc(Cl)cc1)Nc1ccc(Cl)c(Cl)c1,train,10,0,1,54668 +neg,NEG-C017609,O=C(Nc1ccc(Cl)cc1)Nc1ccc(N2CCCC2=O)cc1,train,8,0,1,163362 +neg,NEG-C017610,O=C(Nc1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1,train,8,0,1,239821 +neg,NEG-C017611,O=C(Nc1ccc(Cl)cc1)Nc1cccc(OCC2CCCO2)c1,train,8,0,1,212473 +neg,NEG-C017612,O=C(Nc1ccc(Cl)cc1)Nc1ccccc1SCc1cc(=O)[nH]c(=O)[nH]1,train,5,0,1,527491 +neg,NEG-C017613,O=C(Nc1ccc(Cl)cc1)c1cc(Br)ccc1O,train,8,0,1,54459 +neg,NEG-C017614,O=C(Nc1ccc(Cl)cc1)c1cc2ccccc2cc1O,train,8,0,1,156572 +neg,NEG-C017615,O=C(Nc1ccc(Cl)cc1)c1cc2ccccc2cc1OP(=O)(O)O,train,4,0,1,157550 +neg,NEG-C017616,O=C(Nc1ccc(Cl)cc1)c1ccc(N2C(=O)CCC2=O)cc1,train,5,0,1,157399 +neg,NEG-C017617,O=C(Nc1ccc(Cl)cc1)c1ccccc1NC(=O)C1CCCC1,train,8,0,1,248204 +neg,NEG-C017618,O=C(Nc1ccc(Cl)cc1)c1cnn2c1NCCC2C(F)(F)F,train,8,0,1,453410 +neg,NEG-C017620,O=C(Nc1ccc(Cl)cc1C(=O)NCc1ccco1)c1ccco1,train,8,0,1,157414 +neg,NEG-C017621,O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccc(Br)cn1)c1ccco1,train,8,0,1,521460 +neg,NEG-C017622,O=C(Nc1ccc(Cl)cc1C(O)c1ccccc1)c1ccc2c(c1)OCO2,train,8,0,1,303351 +neg,NEG-C017623,O=C(Nc1ccc(Cl)cc1CN1C(=O)c2ccccc2C1=O)c1ccccc1O,train,8,0,1,328019 +neg,NEG-C017625,O=C(Nc1ccc(Cl)cn1)C(Cc1ccccc1)n1cnnn1,train,8,0,1,512409 +neg,NEG-C017627,O=C(Nc1ccc(Cl)nc1)c1ccc(F)c(F)c1,train,4,0,1,450827 +neg,NEG-C017628,O=C(Nc1ccc(Cn2ccnc2)cc1)c1cccc(Cn2ccnc2)c1,train,8,0,1,307436 +neg,NEG-C017631,O=C(Nc1ccc(F)c(C(F)(F)F)c1)c1cc(C2CC2)ncn1,train,7,0,1,82539 +neg,NEG-C017633,O=C(Nc1ccc(F)c(F)c1)c1ccc2nnc(C3CC3)n2n1,train,8,0,1,455909 +neg,NEG-C017635,O=C(Nc1ccc(F)c(NC(=O)C2CCCCC2)c1)C1CCN(c2ccc3nnnn3n2)CC1,train,8,0,1,356796 +neg,NEG-C017637,O=C(Nc1ccc(F)cc1)NC1CCN(C(=O)N2CCc3ccccc32)C1,train,5,0,1,284536 +neg,NEG-C017638,O=C(Nc1ccc(F)cc1)Nc1ccc(Cl)c([N+](=O)[O-])c1,train,3,0,1,508688 +neg,NEG-C017639,O=C(Nc1ccc(F)cc1)c1cnc(SCc2cc(OC(F)(F)F)ccc2B(O)O)nc1,train,5,0,1,239058 +neg,NEG-C017641,O=C(Nc1ccc(F)cc1F)N1CCC(n2cnc3cc(Cl)ccc3c2=O)CC1,train,6,0,1,276092 +neg,NEG-C017644,O=C(Nc1ccc(F)nc1)N1CC2CCCC(C2)C1,train,8,0,1,71193 +neg,NEG-C017645,O=C(Nc1ccc(I)cc1)C1CCCC1,train,8,0,1,26654 +neg,NEG-C017646,O=C(Nc1ccc(I)cc1)N1CCC(n2c(=O)[nH]c3c(Br)cccc32)CC1,train,5,0,1,244610 +neg,NEG-C017647,O=C(Nc1ccc(I)cc1)c1ccc([N+](=O)[O-])o1,train,8,0,1,19706 +neg,NEG-C017649,O=C(Nc1ccc(I)cc1F)NC1CC1,train,5,0,1,170 +neg,NEG-C017650,O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(Cl)c(Cl)c1,train,8,0,1,158565 +neg,NEG-C017651,O=C(Nc1ccc(N2CCCCC2)nc1)N1CCOCC(F)(F)C1,train,5,0,1,147877 +neg,NEG-C017652,O=C(Nc1ccc(N2CCCCS2(=O)=O)cc1)c1ccc(-c2ccccc2)cc1,train,5,0,1,351002 +neg,NEG-C017654,O=C(Nc1ccc(N2CCN(C3CCCC3)C2=O)nc1)c1cc(F)cc(F)c1,train,5,0,1,281660 +neg,NEG-C017657,O=C(Nc1ccc(NC(=O)c2cccnc2)cc1)c1ccccc1,train,8,0,1,240264 +neg,NEG-C017658,O=C(Nc1ccc(NC(=O)c2ccco2)c(Cl)c1)c1cccnc1,train,8,0,1,156507 +neg,NEG-C017661,O=C(Nc1ccc(Nc2ncccn2)cc1)c1cn[nH]c1-c1ccco1,train,8,0,1,200986 +neg,NEG-C017662,O=C(Nc1ccc(O)c(C(=O)O)c1)c1cccc(NC(=O)c2ccco2)c1,train,8,0,1,239517 +neg,NEG-C017663,O=C(Nc1ccc(O)cc1)c1ccccc1O,train,16,0,1,37525 +neg,NEG-C017664,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2ccn[nH]2)c1,train,22,0,1,537469 +neg,NEG-C017667,O=C(Nc1ccc(OC(F)F)cc1)NC1CC(=O)N(c2ccc3c(c2)OCCO3)C1,train,5,0,1,279475 +neg,NEG-C017672,O=C(Nc1ccc(Oc2ccc(Cl)cc2)c(Cl)c1)c1cc(I)cc(I)c1O,train,8,0,1,238539 +neg,NEG-C017673,O=C(Nc1ccc(Oc2ccc(F)cc2)nc1)N1CCN2CCOCC2C1,train,8,0,1,255444 +neg,NEG-C017676,O=C(Nc1ccc(Oc2cnccn2)cc1)C1CCCC1,train,5,0,1,130784 +neg,NEG-C017677,O=C(Nc1ccc(S(=O)(=O)F)cc1)c1ccncc1,train,4,0,1,35239 +neg,NEG-C017678,O=C(Nc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)C(c1ccccc1)c1ccccc1,train,8,0,1,398024 +neg,NEG-C017680,O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)C(c1ccccc1)c1ccccc1,train,8,0,1,348619 +neg,NEG-C017682,O=C(Nc1ccc(SC(F)F)cc1)c1cc2n(n1)CCCC2O,train,5,0,1,89641 +neg,NEG-C017683,O=C(Nc1ccc(SCCCC(=O)N2CCC(Cc3ccccc3)CC2)nn1)C1CC1,train,8,0,1,370289 +neg,NEG-C017684,O=C(Nc1ccc(SCCCC(=O)N2CCN(c3ccccc3F)CC2)nn1)C1CC1,train,4,0,1,340668 +neg,NEG-C017688,O=C(Nc1ccc2[nH]c(=O)[nH]c2c1)c1ccc(Br)o1,train,5,0,1,34489 +neg,NEG-C017689,O=C(Nc1ccc2[nH]c(=O)[nH]c2c1)c1ccncc1Cl,train,5,0,1,54779 +neg,NEG-C017690,O=C(Nc1ccc2[nH]c(=O)oc2c1)C(=O)N1CCC(Cc2ccc(F)cc2)CC1,train,8,0,1,308228 +neg,NEG-C017691,O=C(Nc1ccc2[nH]nc(-c3ccc4[nH]ccc4c3)c2c1)c1c(Cl)cccc1Cl,train,3,0,1,327940 +neg,NEG-C017692,O=C(Nc1ccc2[nH]nc(-c3ccncc3)c2c1)[C@@H]1CCN(CC(=O)N2CCN(c3ccc(-c4ncccn4)cc3)CC2)C1,train,5,0,1,412433 +neg,NEG-C017693,O=C(Nc1ccc2[nH]nc(NC(=O)C3CCn4ccnc4C3)c2c1)C1CCn2ccnc2C1,train,3,0,1,354106 +neg,NEG-C017694,O=C(Nc1ccc2[nH]ncc2c1)C1CCn2c(cnc2C2CCCCC2)C1,train,7,0,1,320397 +neg,NEG-C017698,O=C(Nc1ccc2c(c1)C(=O)NCC2)NC1CC2CC1C1CCCC21,train,5,0,1,294713 +neg,NEG-C017699,O=C(Nc1ccc2c(c1)C(=O)NCCO2)c1cccc(Cl)c1,train,5,0,1,461166 +neg,NEG-C017701,O=C(Nc1ccc2c(c1)CCCN2S(=O)(=O)c1cccs1)C1CCCC1,train,5,0,1,259209 +neg,NEG-C017702,O=C(Nc1ccc2c(c1)CN(C(=O)C1CC1)CC2)c1ccc2ccccc2c1,train,5,0,1,363728 +neg,NEG-C017703,O=C(Nc1ccc2c(c1)CN(C(=O)C1CC1)CC2)c1cccs1,train,5,0,1,209987 +neg,NEG-C017704,O=C(Nc1ccc2c(c1)CN(C(=O)c1ccco1)CC2)C1CC1,train,4,0,1,210256 +neg,NEG-C017705,O=C(Nc1ccc2c(c1)CN(C(=O)c1ccco1)CC2)c1ccc(OC(F)(F)F)cc1,train,6,0,1,488954 +neg,NEG-C017709,O=C(Nc1ccc2c(c1)N(C(=O)C1CCCO1)CC2)C1CC1,train,4,0,1,179818 +neg,NEG-C017710,O=C(Nc1ccc2c(c1)N(C(=O)c1ccco1)CCC2)c1ccc2c(c1)OCO2,train,5,0,1,329415 +neg,NEG-C017711,O=C(Nc1ccc2c(c1)N(C(=O)c1cccs1)CC2)c1ccc(F)cc1,train,6,0,1,274626 +neg,NEG-C017712,O=C(Nc1ccc2c(c1)N(C(=O)c1cccs1)CCC2)C1CC1,train,1,0,1,210005 +neg,NEG-C017713,O=C(Nc1ccc2c(c1)OC(F)(F)O2)Nc1ccc(Cl)c(C(F)(F)F)c1,train,7,0,1,460511 +neg,NEG-C017714,O=C(Nc1ccc2c(c1)OCCCO2)Nc1cn[nH]c1-c1nccs1,train,5,0,1,124825 +neg,NEG-C017715,O=C(Nc1ccc2c(c1)OCCO2)C1COCC(=O)N1Cc1cccs1,train,6,0,1,211076 +neg,NEG-C017716,O=C(Nc1ccc2c(c1)OCCO2)Nc1cccc2ccccc12,train,8,0,1,241671 +neg,NEG-C017717,O=C(Nc1ccc2c(c1)OCCO2)c1ccc(CNS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1,train,5,0,1,546787 +neg,NEG-C017718,O=C(Nc1ccc2c(c1)OCO2)N1CC(c2nc(C3CC3)no2)C1,train,5,0,1,128497 +neg,NEG-C017719,O=C(Nc1ccc2c(c1)OCO2)N1CC(n2cc(C3CC3)nn2)C1,train,8,0,1,131951 +neg,NEG-C017720,O=C(Nc1ccc2c(c1)OCO2)N1CCC(Cn2cccn2)CC1,train,5,0,1,469342 +neg,NEG-C017721,O=C(Nc1ccc2c(c1)OCO2)N1CCOC(c2ccccc2)C1,train,8,0,1,210927 +neg,NEG-C017722,O=C(Nc1ccc2c(c1)OCO2)Nc1ccc2nc3n(c(=O)c2c1)CCCC3,train,8,0,1,278385 +neg,NEG-C017723,O=C(Nc1ccc2c(c1)OCO2)c1ccc(Cl)c(Cl)c1,train,8,0,1,80478 +neg,NEG-C017725,O=C(Nc1ccc2c(n1)CCC2)N1CC(O)CC1c1ccc(F)c(F)c1,train,5,0,1,248523 +neg,NEG-C017726,O=C(Nc1ccc2ccccc2c1)c1ccc(-n2cccn2)nc1,train,8,0,1,239551 +neg,NEG-C017727,O=C(Nc1ccc2n[nH]nc2c1)C1CC(=O)N(C2CCCC2)C1,train,4,0,1,139905 +neg,NEG-C017732,O=C(Nc1ccc2ncn(C3CC3)c(=O)c2c1)c1cccnc1,train,8,0,1,159930 +neg,NEG-C017733,O=C(Nc1ccc2ncsc2c1)C1COc2ccccc2O1,train,8,0,1,117546 +neg,NEG-C017734,O=C(Nc1ccc2ncsc2c1)c1coc(C2CCOCC2)n1,train,3,0,1,516324 +neg,NEG-C017735,O=C(Nc1ccc2nn(-c3ccccc3)nc2c1)c1cccs1,train,8,0,1,157046 +neg,NEG-C017737,O=C(Nc1ccc2oc(=O)[nH]c2c1)c1ccccc1,train,5,0,1,55620 +neg,NEG-C017738,O=C(Nc1ccc2oc(=O)ccc2c1)c1cccc(Br)c1,train,8,0,1,115711 +neg,NEG-C017739,O=C(Nc1cccc(-c2ccc(N3CCOCC3)nn2)c1)c1cccc(C(F)(F)F)c1,train,4,0,1,330185 +neg,NEG-C017740,O=C(Nc1cccc(-c2ccc3nnc(-c4ccncc4)n3n2)c1)c1c(F)cccc1F,train,8,0,1,491457 +neg,NEG-C017742,O=C(Nc1cccc(-c2ccn[nH]2)c1)c1ccc(N2CCCC2)nc1,train,7,0,1,250014 +neg,NEG-C017743,O=C(Nc1cccc(-c2ccn[nH]2)c1)c1n[nH]c2c1CCC2,train,8,0,1,124647 +neg,NEG-C017745,O=C(Nc1cccc(-c2nc(-c3ccc(NC(=O)c4cccnc4)cc3Cl)no2)c1)Nc1ccc(NC(=O)C2CC2)c(C(F)(F)F)c1,train,5,0,1,410073 +neg,NEG-C017746,O=C(Nc1cccc(-c2nc(-c3cccnc3)no2)c1)c1ccc(F)cc1,train,8,0,1,273757 +neg,NEG-C017747,O=C(Nc1cccc(-c2nc3ncccc3o2)c1)c1ccco1,train,5,0,1,156176 +neg,NEG-C017748,O=C(Nc1cccc(-c2nn[nH]n2)c1)c1cc2ccccc2o1,train,8,0,1,116682 +neg,NEG-C017749,O=C(Nc1cccc(-c2noc(C3CCCO3)n2)c1)C1CC1,train,5,0,1,130920 +neg,NEG-C017750,O=C(Nc1cccc(Br)c1)N1CCN(Cc2nc3cccnc3n2-c2ccccc2)CC1,train,5,0,1,364246 +neg,NEG-C017752,O=C(Nc1cccc(Br)c1)c1ccc2c(c1)OCO2,train,5,0,1,55118 +neg,NEG-C017754,O=C(Nc1cccc(C(=O)N2CCC(c3c[nH]c4ncccc34)CC2)c1)C1Cc2ccccc2O1,train,8,0,1,398073 +neg,NEG-C017755,O=C(Nc1cccc(C(=O)N2CCCCC2)c1)NC1CCCCC1,train,5,0,1,270120 +neg,NEG-C017757,O=C(Nc1cccc(C(=O)N2CCC[C@@H](CN3CCOCC3)C2)c1)c1ccc2nc[nH]c2c1,train,6,0,1,379620 +neg,NEG-C017758,O=C(Nc1cccc(C(=O)N2CCN(c3ccccn3)CC2)c1)C1=CSCCO1,train,7,0,1,313868 +neg,NEG-C017759,O=C(Nc1cccc(C(=O)NC2CCCCC2)c1)c1cccnc1,train,4,0,1,255887 +neg,NEG-C017760,O=C(Nc1cccc(C(=O)O)c1)NC1CC1,train,5,0,1,13264 +neg,NEG-C017761,O=C(Nc1cccc(C(F)(F)F)c1)Nc1cc(S(=O)(=O)NC2CC2)ccc1-c1ccsc1,train,5,0,1,305062 +neg,NEG-C017762,O=C(Nc1cccc(C(F)(F)F)c1)Nc1cccn2ncnc12,train,8,0,1,55386 +neg,NEG-C017763,O=C(Nc1cccc(C(F)(F)F)c1)OCCc1ccccn1,train,6,0,1,85624 +neg,NEG-C017764,O=C(Nc1cccc(C(F)(F)F)c1)c1cccc2cc(Oc3cc(CO)ncn3)ccc12,train,8,0,1,347597 +neg,NEG-C017765,O=C(Nc1cccc(CCc2ccccn2)c1)NC1CCCCC1,train,1,0,1,294627 +neg,NEG-C017766,O=C(Nc1cccc(Cc2nn[nH]n2)c1)C1CCCC(F)(F)C1,train,7,0,1,95509 +neg,NEG-C017769,O=C(Nc1cccc(Cl)c1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1,train,8,0,1,522145 +neg,NEG-C017771,O=C(Nc1cccc(Cl)c1)NC1CCNCC1,train,3,0,1,28866 +neg,NEG-C017772,O=C(Nc1cccc(Cl)c1)Nc1ncc(CCNc2ncnc3ccsc23)s1,train,8,0,1,201581 +neg,NEG-C017773,O=C(Nc1cccc(Cl)c1)c1ccnn1C1CCOCC1,train,8,0,1,92012 +neg,NEG-C017775,O=C(Nc1cccc(Cl)c1Cl)c1ccc(OC2CCSC2)nc1,train,3,0,1,119782 +neg,NEG-C017776,O=C(Nc1cccc(Cn2cccn2)c1)N1C2CCC1COC2,train,7,0,1,180844 +neg,NEG-C017777,O=C(Nc1cccc(Cn2cccnc2=O)c1)C1CCCC(F)(F)C1,train,8,0,1,212782 +neg,NEG-C017779,O=C(Nc1cccc(Cn2cncn2)c1)N1CCCC(N2CCCC2)C1,train,8,0,1,269406 +neg,NEG-C017781,O=C(Nc1cccc(Cn2nc3ccccn3c2=O)c1)c1ccc2cncn2c1,train,8,0,1,303805 +neg,NEG-C017782,O=C(Nc1cccc(F)c1)C1CCN(C(=O)Cn2c(=O)[nH]c3ccccc32)CC1,train,8,0,1,310706 +neg,NEG-C017783,O=C(Nc1cccc(F)c1)N1CCC(C(O)C(F)(F)F)CC1,train,8,0,1,65934 +neg,NEG-C017784,O=C(Nc1cccc(F)c1)NC1CCCN(c2ccccc2)C1=O,train,5,0,1,209492 +neg,NEG-C017787,O=C(Nc1cccc(N2CCCCC2=O)c1)c1ccc(Br)o1,train,5,0,1,122352 +neg,NEG-C017789,O=C(Nc1cccc(NC(=O)C2C3CC4OC(=O)C2C4C3)c1)c1ccccc1,train,8,0,1,331657 +neg,NEG-C017790,O=C(Nc1cccc(NC(=O)c2ccc3c(c2)OCO3)n1)c1ccc2c(c1)OCO2,train,1,0,1,303010 +neg,NEG-C017791,O=C(Nc1cccc(NC(=O)c2ccccc2)n1)c1ccccc1,train,5,0,1,240242 +neg,NEG-C017792,O=C(Nc1cccc(NC(=O)c2cccs2)n1)c1cccs1,train,8,0,1,455935 +neg,NEG-C017794,O=C(Nc1cccc(Nc2ncc(Br)c(NCCc3cnc[nH]3)n2)c1)N1CCCC1,train,5,0,1,288664 +neg,NEG-C017795,O=C(Nc1cccc(Nc2nccc(Nc3cccc(C(F)(F)F)c3)n2)c1)C1CC1,train,8,0,1,305095 +neg,NEG-C017796,O=C(Nc1cccc(OC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)c1)c1ccco1,train,8,0,1,349631 +neg,NEG-C017797,O=C(Nc1cccc(OC(F)(F)F)c1)N1CCCC(c2nnc3ccccn23)C1,train,8,0,1,245280 +neg,NEG-C017799,O=C(Nc1cccc(OCCOc2ccccc2)c1)c1cccnc1,train,8,0,1,277897 +neg,NEG-C017801,O=C(Nc1cccc(OCc2cscn2)c1)C1CCCC1,train,5,0,1,134522 +neg,NEG-C017803,O=C(Nc1cccc2c(=O)cc(-c3nn[nH]n3)oc12)c1ccc(OCCCCc2ccccc2)cc1,train,32,0,1,391036 +neg,NEG-C017804,O=C(Nc1cccc2ccccc12)NC1CCNC1,train,2,0,1,458224 +neg,NEG-C017805,O=C(Nc1cccc2ncccc12)c1ccc(-n2cccn2)nc1,train,8,0,1,527195 +neg,NEG-C017806,O=C(Nc1cccc2ncccc12)c1ccc2nc(C3CC3)cn2n1,train,2,0,1,240527 +neg,NEG-C017807,O=C(Nc1cccc2ncccc12)c1ccccc1Br,train,4,0,1,116141 +neg,NEG-C017811,O=C(Nc1ccccc1)C1CCN(S(=O)(=O)c2cccc(F)c2F)CC1,train,8,0,1,209225 +neg,NEG-C017812,O=C(Nc1ccccc1)N1CCC(N2C(=O)COCC2=O)CC1,train,5,0,1,139162 +neg,NEG-C017813,O=C(Nc1ccccc1)N1CCN(C(=O)Nc2ccccc2)CC1,train,5,0,1,218622 +neg,NEG-C017814,O=C(Nc1ccccc1)N1CCOC(c2ccc(F)cc2)C1,train,5,0,1,166716 +neg,NEG-C017815,O=C(Nc1ccccc1)NC1CCCC(OC(=O)Nc2ccccc2)C1,train,4,0,1,289758 +neg,NEG-C017816,O=C(Nc1ccccc1)NS(=O)(=O)c1cnccc1Sc1ccccc1Cl,train,5,0,1,199854 +neg,NEG-C017817,O=C(Nc1ccccc1)Nc1ccc(-c2ccc(C(=O)[C@@H]3CCC[C@H]3C(=O)O)cc2)cc1,train,8,0,1,384123 +neg,NEG-C017818,O=C(Nc1ccccc1)Nc1ccc(NC(=O)N2CCCC(C(=O)NCC3CC3)C2)cc1,train,8,0,1,369671 +neg,NEG-C017821,O=C(Nc1ccccc1)Nc1ccnc(Cl)c1,train,8,0,1,21607 +neg,NEG-C017822,O=C(Nc1ccccc1)Nc1cnn(CC2CCOCC2)c1,train,8,0,1,519448 +neg,NEG-C017824,O=C(Nc1ccccc1)c1cc([N+](=O)[O-])ccc1Cl,train,5,0,1,54713 +neg,NEG-C017825,O=C(Nc1ccccc1)c1ccc(=O)n(CCN2CCOCC2)c1,train,6,0,1,221161 +neg,NEG-C017827,O=C(Nc1ccccc1)c1ccc(NC(=O)c2cc(F)ccc2F)cc1,train,5,0,1,273995 +neg,NEG-C017829,O=C(Nc1ccccc1)c1ccc(NC(=O)c2cccs2)cc1,train,5,0,1,200259 +neg,NEG-C017833,O=C(Nc1ccccc1)c1ccccc1NC(=O)c1ccccc1C(=O)O,train,5,0,1,485581 +neg,NEG-C017834,O=C(Nc1ccccc1)c1ccccc1O,train,16,0,1,37392 +neg,NEG-C017836,O=C(Nc1ccccc1)c1nc(-c2ccncn2)no1,train,4,0,1,453095 +neg,NEG-C017837,O=C(Nc1ccccc1-c1cn2c(CN3CC[C@@H](O)C3)csc2n1)c1ccc2ccccc2c1,train,5,0,1,391174 +neg,NEG-C017838,O=C(Nc1ccccc1-c1nc2ccccc2[nH]1)C1CCCCC1,train,8,0,1,538817 +neg,NEG-C017839,O=C(Nc1ccccc1-c1nn[nH]n1)C1CCC(C2CC2)CC1,train,8,0,1,184182 +neg,NEG-C017840,O=C(Nc1ccccc1Br)C1CC(=O)N(c2ccc3c4c(cccc24)CC3)C1,train,8,0,1,348301 +neg,NEG-C017841,O=C(Nc1ccccc1Br)N[C@@H]1CCN(c2ccc(C(F)(F)F)cn2)C1,train,5,0,1,163096 +neg,NEG-C017842,O=C(Nc1ccccc1C(=O)NC1CCCCC1)c1ccncc1,train,5,0,1,255860 +neg,NEG-C017843,O=C(Nc1ccccc1C(=O)NC1CCCCNC1=O)c1cc2ccccc2s1,train,5,0,1,332784 +neg,NEG-C017844,O=C(Nc1ccccc1C(=O)NCCCN1CCOCC1)c1cc2ccccc2o1,train,8,0,1,354951 +neg,NEG-C017846,O=C(Nc1ccccc1C(=O)Nc1ccc(CCO)cc1)c1ccc([N+](=O)[O-])cc1,train,8,0,1,330645 +neg,NEG-C017849,O=C(Nc1ccccc1C(=O)O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl,train,8,0,1,284116 +neg,NEG-C017850,O=C(Nc1ccccc1C(=O)O)c1cc(S(=O)(=O)c2ccccc2)ccc1Cl,train,5,0,1,273990 +neg,NEG-C017851,O=C(Nc1ccccc1C(=O)O)c1ccco1,train,8,0,1,506589 +neg,NEG-C017852,O=C(Nc1ccccc1C(F)(F)F)C1CN(C(=O)c2cccs2)C1,train,8,0,1,118987 +neg,NEG-C017853,O=C(Nc1ccccc1C(F)(F)F)N1CCc2nc[nH]c2C1,train,8,0,1,509303 +neg,NEG-C017854,O=C(Nc1ccccc1C(F)(F)F)N1CCn2cncc2C1,train,5,0,1,509286 +neg,NEG-C017855,O=C(Nc1ccccc1C(F)(F)F)c1c2c(nn1C1CCS(=O)(=O)C1)CCC2,train,8,0,1,209395 +neg,NEG-C017856,O=C(Nc1ccccc1Cl)N1CCC(c2cc(=O)[nH]c(=O)[nH]2)C1,train,5,0,1,512910 +neg,NEG-C017859,O=C(Nc1ccccc1Cl)c1ccc(Nc2nc(Cl)ncc2F)cc1,train,11,0,1,155893 +neg,NEG-C017861,O=C(Nc1ccccc1N1CCCC1=O)NC1CCCN(c2ncccn2)C1,train,5,0,1,293581 +neg,NEG-C017864,O=C(Nc1ccccc1NC(=O)c1cccs1)c1cccs1,train,8,0,1,117501 +neg,NEG-C017869,O=C(Nc1ccccn1)NC1CC(=O)N(c2ccc(F)cc2)C1,train,5,0,1,123662 +neg,NEG-C017875,O=C(Nc1cccnc1)NC1CC(=O)N(c2ccc(Cl)cc2)C1,train,5,0,1,122779 +neg,NEG-C017876,O=C(Nc1cccnc1)Nc1cc(Cl)ccc1Cl,train,5,0,1,450911 +neg,NEG-C017877,O=C(Nc1cccnc1)Nc1cccc(CS(=O)(=O)C2CCCCC2)c1,train,5,0,1,262308 +neg,NEG-C017878,O=C(Nc1cccnc1)c1cc(-c2ccnc(F)c2)ccc1OCc1ccccc1,train,5,0,1,361802 +neg,NEG-C017880,O=C(Nc1cccnc1)c1ccc(NC(=O)C2CC23CCNCC3)cc1,train,5,0,1,287576 +neg,NEG-C017881,O=C(Nc1cccnc1)c1ccc(OCc2ccccc2)cc1,train,8,0,1,241501 +neg,NEG-C017882,O=C(Nc1cccnc1)c1cccc(I)c1,train,8,0,1,35254 +neg,NEG-C017885,O=C(Nc1cccnc1)c1cnn2c1NC(c1ccco1)CC2C(F)(F)F,train,5,0,1,159325 +neg,NEG-C017886,O=C(Nc1cccnc1N1CCOCC1)NC1CC1,train,5,0,1,49196 +neg,NEG-C017888,O=C(Nc1cccs1)N1CCC(c2nnc(C3CC3)o2)CC1,train,5,0,1,100269 +neg,NEG-C017890,O=C(Nc1cccs1)N1CCCC(Oc2ncc(F)cn2)C1,train,5,0,1,63832 +neg,NEG-C017891,O=C(Nc1ccn(CC(=O)N2CCOCC2)n1)C1CCC(F)(F)CC1,train,7,0,1,463799 +neg,NEG-C017892,O=C(Nc1ccn(CC(=O)N2CCOCC2)n1)c1ccccc1CCC(F)(F)F,train,8,0,1,255120 +neg,NEG-C017893,O=C(Nc1ccn(Cc2ccc(O)cc2C(F)(F)F)n1)c1c(F)cccc1F,train,8,0,1,198362 +neg,NEG-C017894,O=C(Nc1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1)c1ccccc1,train,13,0,2,131451 +neg,NEG-C017895,O=C(Nc1ccn2ccnc2c1)N1CCC(O)(C(F)(F)F)CC1,train,5,0,1,63499 +neg,NEG-C017896,O=C(Nc1ccn[nH]1)c1c(F)cccc1F,train,8,0,1,447493 +neg,NEG-C017898,O=C(Nc1ccnc2ccnn12)c1ccc(Cn2cncn2)cc1,train,6,0,1,119616 +neg,NEG-C017899,O=C(Nc1ccncc1)C(Sc1ccccc1)c1ccccc1,train,5,0,1,241861 +neg,NEG-C017900,O=C(Nc1ccncc1)C1(c2ccc(F)cc2)CCC1,train,8,0,1,123458 +neg,NEG-C017901,O=C(Nc1ccncc1)C1CCCCC1C(=O)N1CCCC1,train,5,0,1,470221 +neg,NEG-C017902,O=C(Nc1ccncc1)N1CCC(=Cc2ccccc2F)CC1,train,5,0,1,529095 +neg,NEG-C017903,O=C(Nc1ccncc1)N1CCC(Cc2ccccc2)C1,train,8,0,1,175178 +neg,NEG-C017904,O=C(Nc1ccncc1)N1CCCC1CC1CCCCC1,train,4,0,1,194145 +neg,NEG-C017907,O=C(Nc1ccncc1)[C@H]1C[C@H]1C(=O)O,train,5,0,1,536 +neg,NEG-C017908,O=C(Nc1ccncc1)c1cc([N+](=O)[O-])ccc1Cl,train,3,0,1,34536 +neg,NEG-C017909,O=C(Nc1ccncc1)c1ccccc1C(=O)c1ccc(Cl)cc1,train,8,0,1,238860 +neg,NEG-C017911,O=C(Nc1ccncc1)c1cn(Cc2ccc(Cl)c(Cl)c2)c(=O)c2cnn(C3CCNCC3)c12,train,5,0,1,363386 +neg,NEG-C017912,O=C(Nc1ccncc1)c1cnn(-c2ccccc2F)c1C(F)(F)F,train,8,0,1,460609 +neg,NEG-C017915,O=C(Nc1cn(CC(F)(F)F)nc1C1CC1)N1CCC(N2CCCC2=O)CC1,train,7,0,1,230372 +neg,NEG-C017917,O=C(Nc1cn[nH]c1-c1ccccn1)c1nn(C2CCNCC2)cc1Cl,train,5,0,1,170405 +neg,NEG-C017918,O=C(Nc1cn[nH]c1-c1nc2ccc(CN3CCOCC3)cc2[nH]1)NC1CC1,train,5,0,1,263199 +neg,NEG-C017919,O=C(Nc1cnc(-c2ccc(Cl)s2)nc1)N1CC2CC2(C(F)(F)F)C1,train,8,0,1,512041 +neg,NEG-C017920,O=C(Nc1cnc(-c2ccc(F)cc2)nc1)c1ccc(F)cc1,train,6,0,1,156071 +neg,NEG-C017922,O=C(Nc1cnc(-c2ccccc2)nc1)C1CCNCC1,train,6,0,1,135423 +neg,NEG-C017924,O=C(Nc1cnc(-c2ccccc2)nc1)c1ccc(F)c(F)c1,train,8,0,1,156058 +neg,NEG-C017926,O=C(Nc1cnc(CC2CC2)nc1)c1cc(=O)[nH]c(C2CC2)n1,train,5,0,1,131671 +neg,NEG-C017927,O=C(Nc1cnc(Cl)nc1)c1ccc(F)c(F)c1,train,8,0,1,504793 +neg,NEG-C017929,O=C(Nc1cnc(N2CCCC2)nc1)c1cccc(Cl)c1,train,8,0,1,89434 +neg,NEG-C017930,O=C(Nc1cnc(N2CCCCCC2)nc1)c1cc(F)ccc1F,train,4,0,1,170579 +neg,NEG-C017931,O=C(Nc1cnc(N2CCNCC2)nc1)C1CC(=O)N(C2CCCCC2)C1,train,5,0,1,271511 +neg,NEG-C017932,O=C(Nc1cnc2c(c1)CCCC2)N1CCC(F)(F)C(CO)C1,train,8,0,1,144901 +neg,NEG-C017933,O=C(Nc1cnc2c(c1)COCC2)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1,train,8,0,1,486843 +neg,NEG-C017935,O=C(Nc1cnc2ccccc2c1)C1CCOc2ccccc21,train,8,0,1,241476 +neg,NEG-C017937,O=C(Nc1cnc2ccccc2c1)c1ccc(Cl)c(Cl)c1,train,8,0,1,115732 +neg,NEG-C017938,O=C(Nc1cnc2ccccc2c1)c1ccc2nccn2c1,train,8,0,1,156990 +neg,NEG-C017939,O=C(Nc1cncc(-c2nc3ccccc3o2)c1)c1cccc(Cl)c1,train,8,0,1,532283 +neg,NEG-C017940,O=C(Nc1cnccc1C(=O)O)c1ccccc1,train,5,0,1,451011 +neg,NEG-C017941,O=C(Nc1cnccc1Cl)N1CCN(Cc2ccc3c(c2)OC(F)(F)O3)CC1,train,5,0,1,205588 +neg,NEG-C017942,O=C(Nc1cncnc1N1CCCC1)C1CC(=O)N(c2cccc(Br)c2)C1,train,5,0,1,251234 +neg,NEG-C017943,O=C(Nc1cnn(-c2ccccc2F)c1)NC1CCC(O)CC1,train,5,0,1,462908 +neg,NEG-C017945,O=C(Nc1cnn(C2CCOC2)c1)c1cccc2ccccc12,train,3,0,1,206898 +neg,NEG-C017946,O=C(Nc1cnn(C2CCOCC2)c1)c1cc2ccccc2o1,train,4,0,1,167693 +neg,NEG-C017947,O=C(Nc1cnn(CC(=O)N2CCOCC2)c1)c1cccc(O)c1,train,6,0,1,135968 +neg,NEG-C017949,O=C(Nc1cnn(CC2CCCCO2)c1)c1ccc2[nH]ccc2c1,train,8,0,2,218568 +neg,NEG-C017950,O=C(Nc1cnn(CC2CCCO2)c1)c1ccc(Cl)s1,train,5,0,1,41215 +neg,NEG-C017951,O=C(Nc1cnn(CC2CCCO2)c1)c1ccc2[nH]ccc2c1,train,8,0,1,171957 +neg,NEG-C017953,O=C(Nc1cnn(CC2COc3ccccc3O2)c1)c1cc(=O)c2ccccc2o1,train,8,0,1,328789 +neg,NEG-C017954,O=C(Nc1cnn(Cc2ccc(C(F)(F)F)cc2C(F)(F)F)c1)c1cc(-c2ccco2)on1,train,5,0,1,481190 +neg,NEG-C017957,O=C(Nc1cnn(Cc2ccncc2)c1)C1CCCN(C(=O)N2CCCC2)C1,train,5,0,1,540375 +neg,NEG-C017959,O=C(Nc1n[nH]c(CCc2ccccc2)n1)c1ccc2cc[nH]c2c1,train,5,0,1,243887 +neg,NEG-C017964,O=C(Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1)C1CC1,train,8,0,1,450961 +neg,NEG-C017966,O=C(Nc1nc(-c2ccc(F)cc2)cs1)c1cccs1,train,8,0,1,80720 +neg,NEG-C017968,O=C(Nc1nc(-c2ccc(F)cc2F)cs1)C1CCCC1,train,5,0,1,87288 +neg,NEG-C017970,O=C(Nc1nc(-c2ccc3c(c2)OCCO3)cs1)C1CC1,train,4,0,1,87943 +neg,NEG-C017971,O=C(Nc1nc(-c2ccccc2)co1)c1ccc(F)cc1F,train,5,0,1,115890 +neg,NEG-C017972,O=C(Nc1nc(-c2ccccc2)cs1)C1Cc2ccccc2CN1S(=O)(=O)c1cccs1,train,8,0,1,348645 +neg,NEG-C017973,O=C(Nc1nc(-c2ccccc2)cs1)c1ccc(Cl)s1,train,8,0,1,80587 +neg,NEG-C017974,O=C(Nc1nc(-c2ccccc2)ns1)c1cccc(Br)c1,train,5,0,1,80911 +neg,NEG-C017976,O=C(Nc1nc(-c2ccncc2)cs1)c1cccc(Cl)c1,train,4,0,1,81045 +neg,NEG-C017977,O=C(Nc1nc(=O)n(Cc2ccc(Cl)cc2)s1)c1ccc(Cl)cc1,train,8,0,1,116223 +neg,NEG-C017978,O=C(Nc1nc(C2CC2)cs1)NC1CCN(c2nccs2)CC1,train,5,0,1,104367 +neg,NEG-C017979,O=C(Nc1nc(C2CC2)ns1)N1CC[C@@]2(O)C[C@H]2C1,train,8,0,1,29676 +neg,NEG-C017980,O=C(Nc1nc(C2CC2)ns1)NC1CCNC1=O,train,8,0,1,447019 +neg,NEG-C017981,O=C(Nc1nc(CC(=O)N2CCCc3ccccc32)cs1)c1ccccc1,train,7,0,1,307168 +neg,NEG-C017984,O=C(Nc1nc(CC(=O)N2CCN(c3ccccc3Cl)CC2)cs1)c1ccccc1,train,5,0,1,489423 +neg,NEG-C017986,O=C(Nc1nc(CN2CCc3ccccc3C2)cs1)c1ccc(N2C(=O)CCC2=O)cc1,train,4,0,1,363921 +neg,NEG-C017987,O=C(Nc1nc(Cc2ccc(F)cc2)no1)N1CCCC1,train,4,0,1,63809 +neg,NEG-C017988,O=C(Nc1nc2c(Cl)ccc(Cl)c2s1)c1ccco1,train,8,0,1,34244 +neg,NEG-C017989,O=C(Nc1nc2c(Cl)cccc2s1)c1ccc[nH]c1=O,train,8,0,1,508644 +neg,NEG-C017990,O=C(Nc1nc2c(ccc3ccccc32)s1)c1cccs1,train,8,0,1,116047 +neg,NEG-C017991,O=C(Nc1nc2c(s1)CCCC2)c1cccc(C(F)(F)F)c1,train,4,0,1,85699 +neg,NEG-C017994,O=C(Nc1nc2c(s1)CN(Cc1ccccc1)CC2)c1cccc(N2C(=O)CCC2=O)c1,train,6,0,1,363939 +neg,NEG-C017995,O=C(Nc1nc2c(s1)CN(S(=O)(=O)C1CC1)CC2)C1CC1,train,5,0,1,47102 +neg,NEG-C017998,O=C(Nc1nc2cc3c(cc2s1)OCO3)C1CCCCC1,train,5,0,1,93445 +neg,NEG-C017999,O=C(Nc1nc2ccc(NC(=O)C34CC5CC(CC(C5)C3)C4)cc2s1)c1ccccc1,train,5,0,1,376645 +neg,NEG-C018000,O=C(Nc1nc2ccc3scnc3c2s1)[C@H]1OC[C@H]2CCC[C@H]21,train,5,0,1,124240 +neg,NEG-C018003,O=C(Nc1nc2ccccc2[nH]1)c1cccc([N+](=O)[O-])c1,train,5,0,1,55695 +neg,NEG-C018004,O=C(Nc1nc2ccccc2s1)Nc1ccccc1Cl,train,5,0,1,453159 +neg,NEG-C018008,O=C(Nc1nc2ccncc2[nH]1)c1ccc(NS(=O)(=O)c2ccccc2)cc1,train,8,0,1,240650 +neg,NEG-C018011,O=C(Nc1ncc(Cc2cccc3ccccc23)s1)C1CC1,train,4,0,1,527854 +neg,NEG-C018013,O=C(Nc1ncc(SCCN2CCCC2)s1)[C@]1(c2ccc(S(=O)(=O)C3CC3)cc2)C[C@H]1C1CCCCC1,train,5,0,1,400579 +neg,NEG-C018014,O=C(Nc1ncc([N+](=O)[O-])s1)c1ccccc1O,train,16,0,1,7114 +neg,NEG-C018015,O=C(Nc1nccs1)C(c1cc(F)ccc1O)N1Cc2ccc(-c3ccc(N4CCNCC4)cc3)cc2C1=O,train,5,0,1,401859 +neg,NEG-C018016,O=C(Nc1nccs1)C(c1cc(F)ccc1O)N1Cc2ccccc2C1=O,train,8,0,1,239378 +neg,NEG-C018017,O=C(Nc1nccs1)C1C2CC3C(OC(=O)C31)C2Br,train,5,0,1,449015 +neg,NEG-C018022,O=C(Nc1nccs1)c1ccc(COc2ccc(Cl)cc2)cc1,train,8,0,1,157378 +neg,NEG-C018024,O=C(Nc1nccs1)c1sc2cc(Cl)ccc2c1Cl,train,8,0,1,34257 +neg,NEG-C018025,O=C(Nc1nnc(-c2ccc(F)cc2)o1)N1CCc2ccccc2C1,train,5,0,1,472018 +neg,NEG-C018027,O=C(Nc1nnc(-c2ccccc2Cl)o1)C1CCCCC1,train,5,0,1,92070 +neg,NEG-C018034,O=C(Nc1nnc(CC(F)(F)F)s1)N1CCCC1C1CCCO1,train,5,0,1,452059 +neg,NEG-C018035,O=C(Nc1nnc(Cc2ccc3c(c2)OCCO3)o1)C1CC1,train,5,0,1,90879 +neg,NEG-C018036,O=C(Nc1nnc(Cc2ccccc2)s1)c1ccccc1O,train,5,0,1,119333 +neg,NEG-C018039,O=C(Nc1nnc(SCc2ccccc2Cl)s1)C1COc2ccccc2O1,train,5,0,1,199859 +neg,NEG-C018040,O=C(Nc1nnc2n1CCCS2)c1cccc(C(F)(F)F)c1,train,5,0,1,36801 +neg,NEG-C018041,O=C(Nc1nncs1)C(Cc1ccccc1)n1cnnn1,train,8,0,1,22926 +neg,NEG-C018042,O=C(Nc1nncs1)C1CCN(C(=O)NCC2CC3CCC2C3)CC1,train,8,0,1,471214 +neg,NEG-C018043,O=C(Nc1nncs1)c1ccc(S(=O)(=O)c2ccccc2)cc1,train,8,0,1,82811 +neg,NEG-C018044,O=C(Nc1noc2c1CCCC2)C1CC1c1ccc(F)cc1,train,5,0,1,166771 +neg,NEG-C018045,O=C(Nc1onc2c1CCCC2)C1CC(=O)N(c2ccccc2)C1,train,8,0,1,213650 +neg,NEG-C018047,O=C(Nc1onc2c1CSC2)C1(c2cccs2)CCCC1,train,5,0,1,457241 +neg,NEG-C018048,O=C(Nc1sc2c(c1C(=O)NC1CCC(O)CC1)CCCC2)c1cccnc1,train,5,0,1,319979 +neg,NEG-C018049,O=C(Nc1sc2c(c1C(=O)NC1CCS(=O)(=O)C1)CCC2)c1csnn1,train,5,0,1,94366 +neg,NEG-C018050,O=C(Nc1sc2c(c1CN1CCN(C(=O)c3ccco3)CC1)CCCC2)c1ccccc1F,train,5,0,1,377101 +neg,NEG-C018051,O=C(Nc1snnc1-c1ccccc1)[C@@H]1CCCN1,train,10,0,2,42503 +neg,NEG-C018052,O=C(Nn1cnnc1)C(Sc1ccccc1)c1ccccc1,train,8,0,1,121628 +neg,NEG-C018053,O=C(Nn1cnnc1)c1ccc(N2C(=O)C3C4C=CC(C4)C3C2=O)cc1,train,5,0,1,202441 +neg,NEG-C018055,O=C(O)/C(Cc1ccccc1[N+](=O)[O-])=N/Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1,train,8,0,1,527063 +neg,NEG-C018056,O=C(O)/C(Cc1ccccc1[N+](=O)[O-])=N\Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1,train,10,0,1,527053 +neg,NEG-C018057,O=C(O)/C=C(/CC(=O)O)C(=O)O,train,8,0,1,430011 +neg,NEG-C018058,O=C(O)/C=C(\CC(=O)O)C(=O)O,train,4,0,1,430007 +neg,NEG-C018059,O=C(O)/C=C(\CCc1ccc(Cl)cc1)c1ccccc1,train,4,0,1,161491 +neg,NEG-C018060,O=C(O)/C=C/C(=O)Nc1ccc(-c2ccc(NC(=O)/C=C/C(=O)O)cc2)cc1,train,5,0,1,481406 +neg,NEG-C018061,O=C(O)/C=C/C(=O)O,train,3,0,1,556777 +neg,NEG-C018062,O=C(O)/C=C/C=C/C(=O)O,train,4,0,1,429977 +neg,NEG-C018063,O=C(O)/C=C/CCCCCCCC(=O)O,train,5,0,1,18613 +neg,NEG-C018064,O=C(O)/C=C/CCCCCCCCC(=O)O,train,9,0,1,32863 +neg,NEG-C018066,O=C(O)/C=C/c1cc2c(cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OCO2,train,5,0,1,136209 +neg,NEG-C018067,O=C(O)/C=C/c1ccc(-c2ccc(O)c(C34CC5CC(CC(C5)C3)C4)c2)cc1,train,5,0,1,377738 +neg,NEG-C018068,O=C(O)/C=C/c1ccc(Cn2ccnc2)cc1,train,5,0,1,38532 +neg,NEG-C018069,O=C(O)/C=C/c1ccc(O)c(O)c1,train,10,0,1,445913 +neg,NEG-C018071,O=C(O)/C=C/c1ccc(O)c(O)c1/C=C/c1ccc(O)c(O)c1,train,8,0,1,160577 +neg,NEG-C018073,O=C(O)/C=C/c1ccc(O)c2c1C(C(=O)OC(Cc1ccc(O)c(O)c1)C(=O)O)C(c1ccc(O)c(O)c1)O2,train,5,0,1,390889 +neg,NEG-C018074,O=C(O)/C=C/c1ccc(O)cc1,train,15,0,1,445884 +neg,NEG-C018075,O=C(O)/C=C/c1ccc2c(c1)OC(C(=O)O)C(c1ccc(O)c(O)c1)O2,train,5,0,1,201115 +neg,NEG-C018076,O=C(O)/C=C/c1ccc2occc2c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,train,5,0,1,468244 +neg,NEG-C018077,O=C(O)/C=C/c1ccccc1O,train,5,0,1,445898 +neg,NEG-C018078,O=C(O)/C=C/c1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,train,5,0,1,101738 +neg,NEG-C018081,O=C(O)/C=C\c1ccc2occc2c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,train,5,0,1,468265 +neg,NEG-C018082,O=C(O)/C=C\c1cnc[nH]1,train,5,0,1,429807 +neg,NEG-C018084,O=C(O)C(=O)Nc1sc2c(c1C(=O)O)CCNC2,train,5,0,1,658 +neg,NEG-C018085,O=C(O)C(=O)c1ccccc1,train,4,0,1,437752 +neg,NEG-C018086,O=C(O)C(=O)c1cn(Cc2ccccc2)c2ccc(-c3ccc(OC(F)(F)F)cc3)cc12,train,7,0,1,361527 +neg,NEG-C018087,O=C(O)C(CC(=O)N1CCC2(CCOCC2)C1)c1ccccc1,train,4,0,1,229823 +neg,NEG-C018088,O=C(O)C(CNC(=O)C1CCCCO1)Cc1cccc(F)c1,train,8,0,1,142086 +neg,NEG-C018091,O=C(O)C(CO)NS(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1,train,5,0,1,446737 +neg,NEG-C018094,O=C(O)C(Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(Cl)cc1,train,5,0,1,161277 +neg,NEG-C018095,O=C(O)C(Cc1ccc(O)c(O)c1)OC(=O)C1C(C(=O)OC(Cc2ccc(O)c(O)c2)C(=O)O)C(c2ccc(O)c(O)c2)C1c1ccc(O)c(O)c1,train,5,0,1,415775 +neg,NEG-C018096,O=C(O)C(Cc1ccc(O)cc1)C(=O)O,train,5,0,1,1053 +neg,NEG-C018098,O=C(O)C(Cc1ccccc1)NS(=O)(=O)c1ccc(Br)c2ccccc12,train,5,0,1,240839 +neg,NEG-C018100,O=C(O)C(Cc1ccccc1)NS(=O)(=O)c1ccc2ccccc2c1,train,5,0,1,244452 +neg,NEG-C018101,O=C(O)C(Cc1ccccc1)NS(=O)(=O)c1ccccc1C(F)(F)F,train,8,0,1,120661 +neg,NEG-C018102,O=C(O)C(Cc1ccccc1)Nc1ncnc2ccccc12,train,5,0,1,162141 +neg,NEG-C018103,O=C(O)C(Cc1cnc[nH]1)N1C(=O)c2ccccc2C1=O,train,3,0,1,56773 +neg,NEG-C018106,O=C(O)C(F)(F)c1nc2ccccc2s1,train,5,0,1,443843 +neg,NEG-C018107,O=C(O)C(F)(F)c1nccs1,train,5,0,1,427149 +neg,NEG-C018108,O=C(O)C(NC(=O)C1CC12CCOCC2)c1ccc(Cl)c(F)c1,train,5,0,1,129483 +neg,NEG-C018109,O=C(O)C(NC(=O)C1CC2CCC1O2)c1ccccc1F,train,5,0,1,93184 +neg,NEG-C018110,O=C(O)C(NS(=O)(=O)CC1CC1)c1ccc(Cl)cc1,train,8,0,1,26365 +neg,NEG-C018111,O=C(O)C(NS(=O)(=O)CC1CCOC1)c1ccccc1F,train,5,0,1,45327 +neg,NEG-C018114,O=C(O)C(O)C(O)C(=O)O,train,39,0,1,500217 +neg,NEG-C018116,O=C(O)C(O)C1CCOCC1,train,8,0,1,431761 +neg,NEG-C018118,O=C(O)C(O)CCc1ccc(O)cc1,train,5,0,1,3027 +neg,NEG-C018121,O=C(O)C(O)Cc1ccc(O)cc1,train,5,0,1,439833 +neg,NEG-C018125,O=C(O)C(O)c1ccc(Cl)cc1F,train,8,0,1,437249 +neg,NEG-C018126,O=C(O)C(O)c1ccc(F)cc1,train,8,0,1,437910 +neg,NEG-C018127,O=C(O)C(O)c1ccc(O)c(O)c1,train,4,0,1,438692 +neg,NEG-C018129,O=C(O)C(O)c1ccc(O)cc1,train,4,0,1,438626 +neg,NEG-C018130,O=C(O)C(O)c1cccc(C(F)(F)F)c1,train,8,0,1,444615 +neg,NEG-C018131,O=C(O)C(O)c1cccc(O)c1,train,5,0,1,438644 +neg,NEG-C018132,O=C(O)C(O)c1cccc(OC(F)(F)F)c1,train,8,0,1,444641 +neg,NEG-C018134,O=C(O)C(c1ccc(Cl)cc1)N1CCOCC1,train,8,0,1,26349 +neg,NEG-C018135,O=C(O)C(c1ccccc1)N1CCCCC1=O,train,5,0,1,44140 +neg,NEG-C018136,O=C(O)C(c1ccccc1)N1CCS(=O)(=O)CC1,train,5,0,1,28557 +neg,NEG-C018137,O=C(O)C(c1ccccc1F)N1CCCC(n2cncn2)C1,train,5,0,1,95810 +neg,NEG-C018138,O=C(O)C(c1ccsc1)N1CCN(S(=O)(=O)c2ccccc2)CC1,train,8,0,1,517885 +neg,NEG-C018139,O=C(O)C1(C(=O)N2CC3CCCCC3C2)CC1,train,5,0,1,452679 +neg,NEG-C018140,O=C(O)C1(C(=O)N2CCC(Nc3ncccc3Cl)CC2)CC=CC1,train,5,0,1,178545 +neg,NEG-C018141,O=C(O)C1(C(=O)N2CCOC(c3cccc(OC(F)F)c3)C2)CC1,train,8,0,1,130187 +neg,NEG-C018142,O=C(O)C1(C(=O)N2Cc3ccccc3C2)CC1,train,5,0,1,40758 +neg,NEG-C018143,O=C(O)C1(C(=O)NC2CC2)CC1,train,8,0,1,435509 +neg,NEG-C018145,O=C(O)C1(C(=O)NCC2CCS(=O)(=O)C2)CC2(CCC2)C1,train,8,0,1,77639 +neg,NEG-C018146,O=C(O)C1(C(=O)Nc2c(F)cccc2F)CC1,train,8,0,1,20627 +neg,NEG-C018147,O=C(O)C1(C(=O)Nc2ccc(F)cc2)CC1,train,8,0,1,10495 +neg,NEG-C018148,O=C(O)C1(C(=O)Nc2cccc(F)c2)CC1,train,8,0,1,10482 +neg,NEG-C018149,O=C(O)C1(C(=O)Nc2ccccc2)CC1,train,8,0,1,12013 +neg,NEG-C018150,O=C(O)C1(C2CCOCC2)CC1(F)F,train,8,0,1,440884 +neg,NEG-C018151,O=C(O)C1(CO)CCOCC1,train,4,0,1,431785 +neg,NEG-C018152,O=C(O)C1(Cc2ccc(C(F)(F)F)cc2)CCOC1,train,8,0,1,40075 +neg,NEG-C018153,O=C(O)C1(Cc2ccc(F)cc2)CCCCO1,train,8,0,1,43354 +neg,NEG-C018154,O=C(O)C1(Cc2ccc(F)cc2)CCOCC1,train,8,0,1,43362 +neg,NEG-C018155,O=C(O)C1(Cc2cccc(Nc3nccs3)n2)CCC(Oc2cccc(Cl)c2F)CC1,train,5,0,1,332293 +neg,NEG-C018156,O=C(O)C1(Cc2ccccc2)CCOCC1,train,4,0,1,46277 +neg,NEG-C018158,O=C(O)C1(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)CCCCC1,train,8,0,1,479406 +neg,NEG-C018159,O=C(O)C1(NS(=O)(=O)c2ccc(-n3cnnn3)cc2)CC1,train,5,0,1,11911 +neg,NEG-C018161,O=C(O)C1(NS(=O)(=O)c2ccccc2)CCCC1,train,5,0,1,28458 +neg,NEG-C018162,O=C(O)C1(NS(=O)(=O)c2cnn(-c3ccccc3)c2)CCOC1,train,8,0,1,64410 +neg,NEG-C018163,O=C(O)C1(Nc2ccccc2)CC1,train,4,0,1,1622 +neg,NEG-C018165,O=C(O)C1(O)CCOC1,train,8,0,1,427843 +neg,NEG-C018166,O=C(O)C1(O)CCOCC1,train,5,0,1,428562 +neg,NEG-C018169,O=C(O)C1(O)Cc2ccccc2C1,train,8,0,1,773 +neg,NEG-C018170,O=C(O)C1(Oc2ccc(Cl)cc2)CC1,train,5,0,1,8956 +neg,NEG-C018172,O=C(O)C1(S(=O)(=O)c2ccccc2)CC1,train,5,0,1,1015 +neg,NEG-C018173,O=C(O)C1(c2cc(F)cc(C(F)(F)F)c2)CC1,train,8,0,1,504865 +neg,NEG-C018174,O=C(O)C1(c2ccc(-c3ccc(Cl)c(Cl)c3)c(F)c2)CC1,train,5,0,1,515521 +neg,NEG-C018175,O=C(O)C1(c2ccc(C(F)(F)F)cc2)CC1,train,5,0,1,20722 +neg,NEG-C018176,O=C(O)C1(c2ccc(Cl)cc2)CCOCC1,train,10,0,1,25153 +neg,NEG-C018177,O=C(O)C1(c2ccc(F)cc2)CCOCC1,train,5,0,1,25364 +neg,NEG-C018178,O=C(O)C1(c2ccc(F)cc2F)CCOCC1,train,8,0,1,23577 +neg,NEG-C018179,O=C(O)C1(c2ccc(O)cc2)CCOCC1,train,4,0,1,27180 +neg,NEG-C018183,O=C(O)C1(c2cccc(F)c2)CCOCC1,train,5,0,1,25359 +neg,NEG-C018184,O=C(O)C1(c2cccc(OC(F)(F)F)c2)CC1,train,5,0,1,20732 +neg,NEG-C018185,O=C(O)C1(c2ccccc2)CCOCC1,train,4,0,1,27171 +neg,NEG-C018187,O=C(O)C1(c2cccs2)CCOCC1,train,5,0,1,502808 +neg,NEG-C018189,O=C(O)C12C3C4C1C1C2C3C41I,train,7,0,1,444728 +neg,NEG-C018190,O=C(O)C12CCC(C(=O)NCCc3cnc4ccccc4c3)(CC1)C2,train,5,0,1,483109 +neg,NEG-C018191,O=C(O)C12CCC(C1)S(=O)(=O)CC2,train,8,0,1,501605 +neg,NEG-C018192,O=C(O)C12CCCN(CC1)S2(=O)=O,train,5,0,1,431692 +neg,NEG-C018193,O=C(O)C12CCCN1S(=O)(=O)CC2,train,5,0,1,431687 +neg,NEG-C018195,O=C(O)C1=C(CSc2nnnn2CS(=O)(=O)O)CS[C@@H]2[C@H](NC(=O)[C@H](O)c3ccccc3)C(=O)N12,train,13,0,1,212049 +neg,NEG-C018196,O=C(O)C1=CC(c2ccc(Cl)cc2)n2ncc(C(=O)Nc3ccc(F)cc3)c2N1,train,8,0,1,273944 +neg,NEG-C018198,O=C(O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2C(CO)=C[C@H](O)[C@H]12,train,5,0,1,149913 +neg,NEG-C018201,O=C(O)C1=C[C@@H](O)[C@@H](O)[C@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(OC(=O)c4cc(O)c(O)c(O)c4)c3)c2)C1,train,5,0,1,397593 +neg,NEG-C018202,O=C(O)C1=C[C@@H](O)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)C1,train,5,0,1,306020 +neg,NEG-C018204,O=C(O)C1=Cc2cc(Cl)ccc2OC1,train,6,0,1,503301 +neg,NEG-C018205,O=C(O)C1=Cc2cc(O)c(O)cc2C(c2ccc(O)c(O)c2)C1C(=O)O,train,5,0,1,201120 +neg,NEG-C018206,O=C(O)C1=Cc2cccc(O)c2OC1,train,5,0,1,8641 +neg,NEG-C018207,O=C(O)C1=NN(Cc2ccc(F)cc2)C(=O)CC1,train,8,0,1,22520 +neg,NEG-C018208,O=C(O)C1=NN(Cc2ccc(F)cc2Cl)C(=O)CC1,train,8,0,1,21571 +neg,NEG-C018209,O=C(O)C1=NN(c2ccc(Cl)cc2)C(=O)CC1,train,1,0,1,20591 +neg,NEG-C018211,O=C(O)C1C(C(=O)Nc2ccc(F)c(C(F)(F)F)c2)[C@H]2CC[C@H]1O2,train,5,0,1,85896 +neg,NEG-C018213,O=C(O)C1C2C=CC(C2)C1C(=O)Nc1cc(Cl)ccc1Cl,train,5,0,1,85115 +neg,NEG-C018214,O=C(O)C1C2C=CC(C2)C1C(=O)Nc1ccc(Cl)c(Cl)c1,train,5,0,1,85105 +neg,NEG-C018216,O=C(O)C1C2CCC(C2)C1C(=O)Nc1ccc(Cl)c(Cl)c1,train,8,0,1,456765 +neg,NEG-C018217,O=C(O)C1C2CCC(C2)N1C(=O)C1CC1,train,6,0,1,16904 +neg,NEG-C018219,O=C(O)C1C2CCC(C2)N1C(=O)c1ccccc1,train,5,0,1,64782 +neg,NEG-C018222,O=C(O)C1C=CC(NS(=O)(=O)c2ccc3c(c2)OCCO3)C1,train,5,0,1,65000 +neg,NEG-C018223,O=C(O)C1CC(=O)N(C2CCCC2)C1,train,5,0,1,447125 +neg,NEG-C018224,O=C(O)C1CC(=O)N(C2CCCCC2)C1,train,6,0,1,18213 +neg,NEG-C018225,O=C(O)C1CC(=O)N(C2CCCCCC2)C1,train,7,0,1,32315 +neg,NEG-C018226,O=C(O)C1CC(=O)N(CC2CC2)C1,train,6,0,1,442149 +neg,NEG-C018229,O=C(O)C1CC(=O)N(Cc2ccccc2Cl)C1,train,8,0,1,449261 +neg,NEG-C018230,O=C(O)C1CC(=O)N(Cc2ccccc2F)C1,train,4,0,1,23812 +neg,NEG-C018231,O=C(O)C1CC(=O)N(Cc2ccccn2)C1,train,6,0,1,13253 +neg,NEG-C018232,O=C(O)C1CC(=O)N(Cc2cccnc2)C1,train,7,0,1,13199 +neg,NEG-C018233,O=C(O)C1CC(=O)N(Cc2ccco2)C1,train,8,0,1,2207 +neg,NEG-C018234,O=C(O)C1CC(=O)N(c2c(F)cccc2F)C1,train,8,0,1,20635 +neg,NEG-C018236,O=C(O)C1CC(=O)N(c2ccc(Cl)c(F)c2)C1,train,8,0,1,20491 +neg,NEG-C018238,O=C(O)C1CC(=O)N(c2ccc(F)c(F)c2)C1,train,8,0,1,20619 +neg,NEG-C018239,O=C(O)C1CC(=O)N(c2ccc(F)cc2)C1,train,8,0,1,10503 +neg,NEG-C018241,O=C(O)C1CC(=O)N(c2ccc(I)cc2)C1,train,8,0,1,10545 +neg,NEG-C018244,O=C(O)C1CC(=O)N(c2cccc(F)c2)C1,train,8,0,1,10511 +neg,NEG-C018245,O=C(O)C1CC(=O)N(c2ccccc2)C1,train,8,0,1,12036 +neg,NEG-C018246,O=C(O)C1CC(=O)N(c2ccccc2Br)C1,train,8,0,1,503458 +neg,NEG-C018248,O=C(O)C1CC(=O)N(c2nccs2)C1,train,5,0,1,558891 +neg,NEG-C018249,O=C(O)C1CC(C2CCN(C(=O)OCc3ccccc3)CC2)C1,train,1,0,1,229893 +neg,NEG-C018250,O=C(O)C1CC(O)(C2CCCCC2)C1,train,8,0,1,18605 +neg,NEG-C018251,O=C(O)C1CC(O)(c2cccc(Cl)c2)C1,train,8,0,1,504156 +neg,NEG-C018252,O=C(O)C1CC(O)(c2cccnc2)C1,train,8,0,1,1839 +neg,NEG-C018253,O=C(O)C1CC(O)CN1,train,2,0,1,427874 +neg,NEG-C018255,O=C(O)C1CC(O)CN1S(=O)(=O)c1cccs1,train,5,0,1,440788 +neg,NEG-C018256,O=C(O)C1CC(O)c2cc(F)ccc2O1,train,8,0,1,9136 +neg,NEG-C018257,O=C(O)C1CC(c2cc(F)ccc2F)=NO1,train,8,0,1,503315 +neg,NEG-C018258,O=C(O)C1CC(c2ccc(F)cc2)=NO1,train,5,0,1,7949 +neg,NEG-C018259,O=C(O)C1CC(c2cccc(Br)c2)=NO1,train,5,0,1,503359 +neg,NEG-C018260,O=C(O)C1CC(c2cccc(F)c2)=NO1,train,5,0,1,7929 +neg,NEG-C018261,O=C(O)C1CC(c2ccccc2)=NO1,train,4,0,1,9814 +neg,NEG-C018262,O=C(O)C1CC(n2ccnn2)C1,train,4,0,1,434263 +neg,NEG-C018263,O=C(O)C1CC12CCN(C(=O)CCC1CCCO1)CC2,train,5,0,1,113272 +neg,NEG-C018264,O=C(O)C1CC12CCS(=O)(=O)CC2,train,5,0,1,501600 +neg,NEG-C018267,O=C(O)C1CC1c1cccc(O)c1,train,5,0,1,794 +neg,NEG-C018268,O=C(O)C1CC2CCC1N2C(=O)c1ccsc1,train,8,0,1,505575 +neg,NEG-C018269,O=C(O)C1CC2CCC1N2C(=O)c1ncnc2ccsc12,train,8,0,1,453672 +neg,NEG-C018270,O=C(O)C1CC2CCCCC2N1C(=O)c1ccco1,train,8,0,1,70312 +neg,NEG-C018271,O=C(O)C1CC2CCCCC2N1C(=O)c1cscn1,train,8,0,1,451901 +neg,NEG-C018272,O=C(O)C1CC=CCC1C(=O)NC1CC1,train,8,0,1,16896 +neg,NEG-C018273,O=C(O)C1CC=CCC1C(=O)Nc1cc(Cl)ccc1Cl,train,10,0,2,453618 +neg,NEG-C018275,O=C(O)C1CCC(=O)N(C2CC2)C1c1ccncc1,train,5,0,1,66554 +neg,NEG-C018276,O=C(O)C1CCC(=O)N(c2cccc(F)c2)C1,train,6,0,1,23782 +neg,NEG-C018277,O=C(O)C1CCC(C(=O)Nc2ccc(Br)cn2)C1,train,13,0,2,24756 +neg,NEG-C018278,O=C(O)C1CCC(CNS(=O)(=O)c2cccnc2)CC1,train,8,0,1,49020 +neg,NEG-C018279,O=C(O)C1CCC(NC(=O)C2CC2)CC1,train,8,0,1,18205 +neg,NEG-C018282,O=C(O)C1CCC(NC(=O)C2CCCCCC2)C1,train,8,0,1,511621 +neg,NEG-C018283,O=C(O)C1CCC(c2ncn[nH]2)CC1,train,8,0,1,441690 +neg,NEG-C018284,O=C(O)C1CCC1n1cc(-c2ccccc2)cn1,train,8,0,1,61464 +neg,NEG-C018286,O=C(O)C1CCCCC1C(=O)Nc1ccc2c(c1)CCCC2,train,8,0,1,531231 +neg,NEG-C018287,O=C(O)C1CCCCC1C(=O)Nc1cccc2c1CCCC2,train,8,0,1,531223 +neg,NEG-C018288,O=C(O)C1CCCCC1C(=O)Nc1ccccc1,train,8,0,1,69996 +neg,NEG-C018290,O=C(O)C1CCCCC1C(=O)Nc1ccccc1F,train,8,0,1,66153 +neg,NEG-C018292,O=C(O)C1CCCCC1c1nc2ccccc2[nH]1,train,8,0,1,66326 +neg,NEG-C018293,O=C(O)C1CCCCCS1(=O)=O,train,5,0,1,431826 +neg,NEG-C018294,O=C(O)C1CCCCN1C(=O)C1CC=CC1,train,8,0,1,30829 +neg,NEG-C018295,O=C(O)C1CCCCN1C(=O)C1CCCC1,train,8,0,1,32323 +neg,NEG-C018297,O=C(O)C1CCCCN1C(=O)OCc1ccccc1,train,5,0,1,70392 +neg,NEG-C018298,O=C(O)C1CCCCN1C(=O)c1ccc(=O)[nH]c1,train,5,0,1,26776 +neg,NEG-C018299,O=C(O)C1CCCCN1C(=O)c1cccc2c1COCC2,train,8,0,1,140887 +neg,NEG-C018300,O=C(O)C1CCCCN1C(=O)c1ccccc1,train,5,0,1,44175 +neg,NEG-C018301,O=C(O)C1CCCCN1C(=O)c1cccnc1,train,8,0,1,449947 +neg,NEG-C018302,O=C(O)C1CCCCN1C(=O)c1ccco1,train,5,0,1,15090 +neg,NEG-C018305,O=C(O)C1CCCCN1S(=O)(=O)c1ccccc1,train,8,0,1,28504 +neg,NEG-C018306,O=C(O)C1CCCCN1S(=O)(=O)c1cccs1,train,8,0,1,4068 +neg,NEG-C018307,O=C(O)C1CCCCN1S(=O)(=O)c1cscc1C(F)F,train,5,0,1,14246 +neg,NEG-C018308,O=C(O)C1CCCN(C(=O)C2CC2)C1,train,8,0,1,447104 +neg,NEG-C018309,O=C(O)C1CCCN(C(=O)C2CC23CCOCC3)C1,train,8,0,1,77591 +neg,NEG-C018310,O=C(O)C1CCCN(C(=O)C2CC=CC2)C1,train,6,0,1,30837 +neg,NEG-C018311,O=C(O)C1CCCN(C(=O)C2CCCc3c(O)cccc32)C1,train,8,0,1,185564 +neg,NEG-C018312,O=C(O)C1CCCN(C(=O)N2CCCC2)C1,train,3,0,1,448441 +neg,NEG-C018314,O=C(O)C1CCCN(C(=O)Nc2ccccc2F)C1,train,5,0,1,43284 +neg,NEG-C018315,O=C(O)C1CCCN(C(=O)OCc2ccccc2)C1,train,8,0,1,70384 +neg,NEG-C018316,O=C(O)C1CCCN(C(=O)c2c(F)cccc2Cl)C1,train,5,0,1,39447 +neg,NEG-C018317,O=C(O)C1CCCN(C(=O)c2cc(Cl)ccc2F)C1,train,6,0,1,39440 +neg,NEG-C018318,O=C(O)C1CCCN(C(=O)c2ccc(-c3ccccc3Cl)o2)C1,train,8,0,1,163713 +neg,NEG-C018319,O=C(O)C1CCCN(C(=O)c2ccc(Cl)cc2)C1,train,8,0,1,41337 +neg,NEG-C018320,O=C(O)C1CCCN(C(=O)c2ccc(F)cc2)C1,train,8,0,1,41836 +neg,NEG-C018321,O=C(O)C1CCCN(C(=O)c2ccccc2)C1,train,8,0,1,44158 +neg,NEG-C018322,O=C(O)C1CCCN(C(=O)c2ccccc2F)C1,train,8,0,1,41820 +neg,NEG-C018323,O=C(O)C1CCCN(C(=O)c2ccccn2)C1,train,5,0,1,449876 +neg,NEG-C018324,O=C(O)C1CCCN(C(=O)c2ccco2)C1,train,8,0,1,15082 +neg,NEG-C018325,O=C(O)C1CCCN(C(=O)c2ccnc(OC3CCOC3)c2)C1,train,8,0,1,143001 +neg,NEG-C018326,O=C(O)C1CCCN(C(=O)c2ccncc2)C1,train,4,0,1,449889 +neg,NEG-C018328,O=C(O)C1CCCN(C2CCCN(c3ccccc3)C2=O)C1,train,4,0,1,186675 +neg,NEG-C018331,O=C(O)C1CCCN(S(=O)(=O)c2ccccc2)C1,train,8,0,1,28491 +neg,NEG-C018332,O=C(O)C1CCCN(S(=O)(=O)c2cccs2)C1,train,8,0,1,4089 +neg,NEG-C018333,O=C(O)C1CCCN(c2ccc(-c3ccc(F)cc3)nn2)C1,train,8,0,1,126480 +neg,NEG-C018334,O=C(O)C1CCCN(c2nc(C3CC3)ns2)C1,train,5,0,1,16300 +neg,NEG-C018335,O=C(O)C1CCCN(c2nc3ccccc3s2)C1,train,5,0,1,42121 +neg,NEG-C018337,O=C(O)C1CCCN1C(=O)C1CCCC1,train,5,0,1,18188 +neg,NEG-C018338,O=C(O)C1CCCN1C(=O)Cc1[nH]nc2ccccc12,train,8,0,1,454106 +neg,NEG-C018339,O=C(O)C1CCCN1C(=O)NC1CCCCC1,train,8,0,1,506306 +neg,NEG-C018340,O=C(O)C1CCCN1C(=O)Nc1cccc(Cl)c1,train,5,0,1,25042 +neg,NEG-C018342,O=C(O)C1CCCN1C(=O)c1ccc(-c2cncnc2)cc1,train,5,0,1,124300 +neg,NEG-C018343,O=C(O)C1CCCN1C(=O)c1ccc(F)cc1,train,7,0,1,23788 +neg,NEG-C018344,O=C(O)C1CCCN1C(=O)c1cccc(F)c1Cl,train,8,0,1,22243 +neg,NEG-C018345,O=C(O)C1CCCN1C(=O)c1ccccc1,train,8,0,1,25802 +neg,NEG-C018349,O=C(O)C1CCCN1S(=O)(=O)c1ccc(F)cc1,train,8,0,1,12881 +neg,NEG-C018351,O=C(O)C1CCCN1S(=O)(=O)c1cccc2cccc(Cl)c12,train,5,0,1,512743 +neg,NEG-C018352,O=C(O)C1CCCN1S(=O)(=O)c1ccccc1F,train,8,0,1,12889 +neg,NEG-C018354,O=C(O)C1CCCN1c1ncnc2ccccc12,train,5,0,1,40257 +neg,NEG-C018355,O=C(O)C1CCCN1c1ncnc2sccc12,train,8,0,1,504164 +neg,NEG-C018356,O=C(O)C1CCCS(=O)(=O)C1,train,5,0,1,500776 +neg,NEG-C018358,O=C(O)C1CCCn2cc(C(F)(F)F)nc21,train,5,0,1,446109 +neg,NEG-C018359,O=C(O)C1CCN(C(=O)C2CC2)CC1,train,5,0,1,447112 +neg,NEG-C018363,O=C(O)C1CCN(C(=O)c2cc(-c3ccccc3)no2)C1,train,8,0,1,88024 +neg,NEG-C018364,O=C(O)C1CCN(C(=O)c2cc(-c3ccccc3)ns2)C1,train,8,0,1,87922 +neg,NEG-C018368,O=C(O)C1CCN(C(=O)c2ccc(F)cc2)CC1,train,8,0,1,41812 +neg,NEG-C018372,O=C(O)C1CCN(C(=O)c2ccccc2)CC1,train,5,0,1,44201 +neg,NEG-C018373,O=C(O)C1CCN(C(=O)c2cccnc2)CC1,train,6,0,1,449923 +neg,NEG-C018374,O=C(O)C1CCN(C(=O)c2ccco2)CC1,train,8,0,1,15066 +neg,NEG-C018375,O=C(O)C1CCN(CC(F)(F)F)C1,train,4,0,1,431194 +neg,NEG-C018377,O=C(O)C1CCN(S(=O)(=O)c2ccc(Cl)c(-c3nnc(-c4ccccc4)o3)c2)CC1,train,5,0,1,277224 +neg,NEG-C018378,O=C(O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1,train,8,0,1,26641 +neg,NEG-C018379,O=C(O)C1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1,train,8,0,1,147474 +neg,NEG-C018380,O=C(O)C1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1(F)F,train,8,0,1,449212 +neg,NEG-C018381,O=C(O)C1CCN(S(=O)(=O)c2ccccc2)CC1,train,8,0,1,28541 +neg,NEG-C018382,O=C(O)C1CCN(S(=O)(=O)c2cccs2)CC1,train,8,0,1,4050 +neg,NEG-C018383,O=C(O)C1CCN(S(=O)(=O)c2ccsc2)CC1,train,8,0,1,4030 +neg,NEG-C018384,O=C(O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1,train,13,0,2,449491 +neg,NEG-C018385,O=C(O)C1CCN(c2ccc(Cl)cn2)CC1,train,4,0,1,14044 +neg,NEG-C018386,O=C(O)C1CCN(c2ccc3nccnc3n2)CC1,train,5,0,1,42306 +neg,NEG-C018387,O=C(O)C1CCN(c2cccc(Br)n2)CC1,train,4,0,1,13895 +neg,NEG-C018388,O=C(O)C1CCN(c2ccccc2)C1,train,3,0,1,14581 +neg,NEG-C018389,O=C(O)C1CCN(c2ccccc2Cl)C1,train,4,0,1,12622 +neg,NEG-C018390,O=C(O)C1CCN(c2ccncc2)C1,train,5,0,1,2604 +neg,NEG-C018391,O=C(O)C1CCN(c2cnccn2)CC1,train,3,0,1,3191 +neg,NEG-C018392,O=C(O)C1CCN(c2nc3ccccc3s2)CC1,train,5,0,1,42126 +neg,NEG-C018393,O=C(O)C1CCN(c2noc3ccc(Cl)cc23)CC1,train,5,0,1,39543 +neg,NEG-C018394,O=C(O)C1CCN1C(=O)c1ccccc1,train,5,0,1,12003 +neg,NEG-C018396,O=C(O)C1CCN1S(=O)(=O)c1ccccc1,train,8,0,1,2245 +neg,NEG-C018397,O=C(O)C1CCOC1C(F)(F)F,train,8,0,1,430097 +neg,NEG-C018399,O=C(O)C1CCOc2c(Cl)cccc21,train,5,0,1,8966 +neg,NEG-C018400,O=C(O)C1CCOc2ccc(Cl)cc21,train,4,0,1,8961 +neg,NEG-C018401,O=C(O)C1CCS(=O)(=O)C1,train,4,0,1,427860 +neg,NEG-C018402,O=C(O)C1CCS(=O)(=O)C12CN(C(=O)CCc1ccccc1Cl)C2,train,8,0,1,133670 +neg,NEG-C018403,O=C(O)C1CCS(=O)(=O)CC1,train,8,0,1,500768 +neg,NEG-C018404,O=C(O)C1CCS(=O)(=O)c2ccccc21,train,5,0,1,1025 +neg,NEG-C018405,O=C(O)C1CCSc2ccccc21,train,5,0,1,755 +neg,NEG-C018407,O=C(O)C1CCc2ccc(F)cc2O1,train,8,0,1,9115 +neg,NEG-C018408,O=C(O)C1CCc2cccc(O)c21,train,8,0,1,760 +neg,NEG-C018409,O=C(O)C1CCc2ncncc2C1,train,16,0,1,558994 +neg,NEG-C018410,O=C(O)C1CCc2nnc(-c3ccccc3)n2C1,train,5,0,1,40262 +neg,NEG-C018411,O=C(O)C1CCc2nnc(C(F)F)n2C1,train,8,0,1,438741 +neg,NEG-C018412,O=C(O)C1CCc2nncn2C1,train,5,0,1,434258 +neg,NEG-C018413,O=C(O)C1CCc2nncn2CC1,train,5,0,1,435304 +neg,NEG-C018414,O=C(O)C1CCn2ccnc2C1,train,4,0,1,434850 +neg,NEG-C018416,O=C(O)C1CN(C(=O)C2CC23CC3)c2ccccc21,train,8,0,1,91541 +neg,NEG-C018418,O=C(O)C1CN(C(=O)OCc2ccccc2)CCN1,train,8,0,1,45694 +neg,NEG-C018420,O=C(O)C1CN(CC(F)F)C1,train,3,0,1,430948 +neg,NEG-C018421,O=C(O)C1CN(Cc2ccccc2)CC1C(F)(F)F,train,8,0,1,507383 +neg,NEG-C018423,O=C(O)C1CN(S(=O)(=O)c2cc3ccccc3o2)CCC1(F)F,train,5,0,1,59213 +neg,NEG-C018424,O=C(O)C1CN(S(=O)(=O)c2ccsc2)CCC1(F)F,train,5,0,1,1225 +neg,NEG-C018425,O=C(O)C1CNc2ccc(F)cc2C1,train,5,0,1,184 +neg,NEG-C018426,O=C(O)C1COCCN1C(=O)CCc1cccnc1,train,4,0,1,45582 +neg,NEG-C018427,O=C(O)C1COCCN1C(=O)OCc1ccccc1,train,8,0,1,44721 +neg,NEG-C018428,O=C(O)C1COc2c(F)cc(F)cc2C1,train,8,0,1,7833 +neg,NEG-C018429,O=C(O)C1COc2c(O)cccc2C1,train,5,0,1,912 +neg,NEG-C018430,O=C(O)C1COc2cc(O)ccc2C1,train,5,0,1,886 +neg,NEG-C018431,O=C(O)C1COc2ccc(Cl)cc21,train,5,0,1,559624 +neg,NEG-C018432,O=C(O)C1COc2ccc(Cl)cc2C1,train,8,0,1,8971 +neg,NEG-C018433,O=C(O)C1COc2ccc(F)cc2C1,train,5,0,1,9110 +neg,NEG-C018434,O=C(O)C1COc2ccc3ccccc3c2C1,train,5,0,1,58382 +neg,NEG-C018435,O=C(O)C1COc2ccccc21,train,5,0,1,445874 +neg,NEG-C018436,O=C(O)C1COc2ccccc2O1,train,5,0,1,445908 +neg,NEG-C018437,O=C(O)C1CS(=O)(=O)CCN1C(=O)COc1ccccc1Cl,train,5,0,1,41399 +neg,NEG-C018438,O=C(O)C1CSC(Cc2ccc(F)cc2)C(=O)N1,train,8,0,1,23976 +neg,NEG-C018439,O=C(O)C1CSC(Cc2ccccc2)C(=O)N1,train,8,0,1,505596 +neg,NEG-C018441,O=C(O)C1CSc2cnnn2C1,train,8,0,1,500985 +neg,NEG-C018442,O=C(O)C1Cc2c(F)cccc2S1,train,8,0,1,444649 +neg,NEG-C018444,O=C(O)C1Cc2cc(F)ccc2O1,train,5,0,1,444657 +neg,NEG-C018446,O=C(O)C1Cc2cccc(F)c2O1,train,5,0,1,444662 +neg,NEG-C018447,O=C(O)C1Cc2cccc(OC(F)F)c2O1,train,8,0,1,447560 +neg,NEG-C018449,O=C(O)C1c2ccccc2CCN1C(=O)CCC1CCCO1,train,5,0,1,185551 +neg,NEG-C018450,O=C(O)CC(=O)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@@H]1O,train,5,0,1,364201 +neg,NEG-C018451,O=C(O)CC(=O)OC[C@H]1O[C@@H](Oc2cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@@H](O)[C@@H]1O,train,5,0,1,364183 +neg,NEG-C018452,O=C(O)CC(C(=O)O)C(O)C(=O)O,train,5,0,1,430876 +neg,NEG-C018453,O=C(O)CC(C(=O)O)n1c(O)c(C2=c3cc(Br)ccc3=NC2=O)sc1=S,train,5,0,1,115536 +neg,NEG-C018454,O=C(O)CC(CC(=O)O)C(=O)O,train,5,0,1,430848 +neg,NEG-C018455,O=C(O)CC(CC(=O)O)c1ccccc1Br,train,8,0,1,447733 +neg,NEG-C018456,O=C(O)CC(CCc1ccccc1)OC1OC(CO)C(O)C(O)C1O,train,5,0,1,194002 +neg,NEG-C018461,O=C(O)CC(NC(=O)Cn1c(=O)[nH]c2ccccc21)c1cccs1,train,8,0,1,124436 +neg,NEG-C018462,O=C(O)CC(NC(=O)c1ccc2c(c1)CCC(=O)N2)c1cccs1,train,8,0,1,164799 +neg,NEG-C018463,O=C(O)CC(NC(=O)c1ccc2cc[nH]c2c1)c1cccs1,train,8,0,1,121085 +neg,NEG-C018465,O=C(O)CC(NS(=O)(=O)c1cccnc1)c1cccc(Cl)c1,train,5,0,1,58946 +neg,NEG-C018466,O=C(O)CC(Nc1nc(-c2ccccc2)nc2ccccc12)C(=O)O,train,8,0,1,202152 +neg,NEG-C018468,O=C(O)CC(O)(CC(=O)OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1)C(=O)O,train,8,0,1,266177 +neg,NEG-C018469,O=C(O)CC(O)(CC(=O)OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1)C(=O)OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,train,8,0,1,411125 +neg,NEG-C018470,O=C(O)CC(O)C(=O)O,train,13,0,1,424755 +neg,NEG-C018471,O=C(O)CC(O)CC(=O)O,train,4,0,1,557280 +neg,NEG-C018472,O=C(O)CC1(CC(=O)Nc2ccc(C(F)(F)F)cc2)CCCC1,train,16,0,1,134104 +neg,NEG-C018473,O=C(O)CC1(CNC(=O)CCc2c[nH]c3ccccc23)CCCCC1,train,5,0,1,296591 +neg,NEG-C018474,O=C(O)CC1(Cn2cnnn2)CCCCC1,train,5,0,1,5362 +neg,NEG-C018475,O=C(O)CC1(NC(=O)C2CCc3cncn3C2)CCCOC1,train,5,0,1,459922 +neg,NEG-C018477,O=C(O)CC1(O)C(=O)Nc2ccccc21,train,5,0,1,10009 +neg,NEG-C018478,O=C(O)CC1(c2cccc(Br)c2)COC1,train,2,0,1,11130 +neg,NEG-C018480,O=C(O)CC1=NN(c2ccccc2)C(=O)C1,train,5,0,1,10624 +neg,NEG-C018481,O=C(O)CC1C(=O)NCCN1Cc1ccc(F)cc1Cl,train,5,0,1,451368 +neg,NEG-C018482,O=C(O)CC1C(=O)NCCN1Cc1cccc(C(F)(F)F)c1,train,8,0,1,509747 +neg,NEG-C018483,O=C(O)CC1C(=O)NCCN1Cc1ccccc1C(F)(F)F,train,8,0,1,509739 +neg,NEG-C018484,O=C(O)CC1C(=O)Nc2ccc(Cl)cc21,train,8,0,1,7730 +neg,NEG-C018485,O=C(O)CC1C(=O)Nc2ccccc21,train,5,0,1,9796 +neg,NEG-C018486,O=C(O)CC1C(C(=O)O)=COC(OC2OC(CO)C(O)C(O)C2O)/C1=C\COC(=O)/C=C/c1ccc(O)cc1,train,8,0,1,379295 +neg,NEG-C018487,O=C(O)CC1CC(C(=O)c2ccccc2)=C2SCCN2C1=O,train,10,0,1,125247 +neg,NEG-C018490,O=C(O)CC1CCC(=O)NC1,train,5,0,1,431463 +neg,NEG-C018492,O=C(O)CC1CCC(c2ccc(NC(=O)c3nnc(Nc4ccc(F)c(F)c4)o3)cc2)CC1,train,8,0,1,546945 +neg,NEG-C018495,O=C(O)CC1CCCCC(=O)N1,train,5,0,1,501674 +neg,NEG-C018496,O=C(O)CC1CCCCN1C(=O)c1cccc2ccsc12,train,5,0,1,132538 +neg,NEG-C018497,O=C(O)CC1CCCCN1C(=O)c1cncs1,train,5,0,1,15825 +neg,NEG-C018499,O=C(O)CC1CCCCN1S(=O)(=O)c1ccc2c(c1)CCC2,train,8,0,1,147443 +neg,NEG-C018501,O=C(O)CC1CCCN(C(=O)c2cc(C3CC3)nc(C(F)(F)F)c2)C1,train,8,0,1,174415 +neg,NEG-C018502,O=C(O)CC1CCCN(S(=O)(=O)c2ccccc2)C1,train,5,0,1,47929 +neg,NEG-C018503,O=C(O)CC1CCCN(c2ccc3nnnn3n2)C1,train,8,0,1,16098 +neg,NEG-C018506,O=C(O)CC1CCCN1C(=O)c1ccc2cc[nH]c2c1,train,5,0,1,513335 +neg,NEG-C018507,O=C(O)CC1CCCN1S(=O)(=O)c1cccc(C(F)(F)F)c1,train,8,0,1,451436 +neg,NEG-C018509,O=C(O)CC1CCCc2c1[nH]c1ccccc21,train,8,0,1,64735 +neg,NEG-C018510,O=C(O)CC1CCN(C(=O)C2CCC(F)(F)CC2)CC1,train,5,0,1,76508 +neg,NEG-C018512,O=C(O)CC1CCN(C(=O)CC2CCCO2)CC1,train,5,0,1,52531 +neg,NEG-C018515,O=C(O)CC1CCN(C(=O)c2cc(C3CC3)on2)CC1,train,5,0,1,71694 +neg,NEG-C018516,O=C(O)CC1CCN(CC(O)c2cccc(Cl)c2)CC1,train,4,0,1,105322 +neg,NEG-C018517,O=C(O)CC1CCn2cncc2C1,train,5,0,1,440904 +neg,NEG-C018518,O=C(O)CC1CN(C(=O)C2Cc3ccccc32)CCO1,train,5,0,1,97862 +neg,NEG-C018520,O=C(O)CC1CN(C(=O)c2cncn2-c2ccccc2)CCO1,train,5,0,1,131166 +neg,NEG-C018521,O=C(O)CC1CN(S(=O)(=O)c2cccnc2)CCO1,train,5,0,1,15932 +neg,NEG-C018523,O=C(O)CC1COCCN1C(=O)Cc1ccncc1,train,5,0,1,45563 +neg,NEG-C018524,O=C(O)CC1COCCN1C(=O)c1ccc(Cl)cn1,train,5,0,1,25052 +neg,NEG-C018525,O=C(O)CC1COCCN1C(=O)c1cccc2cc[nH]c12,train,8,0,1,93650 +neg,NEG-C018527,O=C(O)CC1COCCN1C(=O)c1ccsc1,train,5,0,1,15160 +neg,NEG-C018529,O=C(O)CC1COc2ccccc2O1,train,5,0,1,891 +neg,NEG-C018530,O=C(O)CC1CS(=O)(=O)c2ccccc21,train,8,0,1,1003 +neg,NEG-C018532,O=C(O)CC1NC(=O)c2ccccc21,train,8,0,1,9760 +neg,NEG-C018534,O=C(O)CC1SC(Nc2ccccc2)=NC1=O,train,5,0,1,10849 +neg,NEG-C018536,O=C(O)CCC(=O)C(=O)O,train,4,0,1,427667 +neg,NEG-C018537,O=C(O)CCC(=O)N1CCOC(c2ccc(F)cc2)C1,train,8,0,1,66273 +neg,NEG-C018540,O=C(O)CCC(=O)NC(Cc1ccccc1)C(=O)O,train,5,0,1,44679 +neg,NEG-C018543,O=C(O)CCC(=O)Nc1ccc(OCCC2CCCCC2)cc1,train,8,0,1,234297 +neg,NEG-C018544,O=C(O)CCC(=O)Nc1ccc(OCCOc2ccccc2)cc1,train,8,0,1,215806 +neg,NEG-C018545,O=C(O)CCC(=O)Nc1ccc(Oc2ccc3c(c2)OCO3)cc1,train,8,0,1,163031 +neg,NEG-C018546,O=C(O)CCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,train,16,0,1,451280 +neg,NEG-C018548,O=C(O)CCC(=O)Nc1cccc(OCCc2ccccc2)c1,train,8,0,1,215639 +neg,NEG-C018549,O=C(O)CCC(=O)Nc1ccccc1C(=O)N1CCCCCC1,train,8,0,1,187140 +neg,NEG-C018550,O=C(O)CCC(=O)OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc([N+](=O)[O-])cc1,train,15,0,1,91880 +neg,NEG-C018551,O=C(O)CCC(=O)c1ccc2oc3ccccc3c2c1,train,5,0,1,117863 +neg,NEG-C018552,O=C(O)CCC(C(=O)O)N1C(=O)CSC1=S,train,5,0,1,439281 +neg,NEG-C018553,O=C(O)CCC(CP(=O)(O)O)C(=O)O,train,5,0,1,428767 +neg,NEG-C018554,O=C(O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,train,8,0,1,436769 +neg,NEG-C018555,O=C(O)CCC(NC(=O)OCc1ccccc1)C(=O)O,train,3,0,1,44744 +neg,NEG-C018556,O=C(O)CCC(Nc1ncnc2ccccc12)C(=O)O,train,5,0,1,40554 +neg,NEG-C018557,O=C(O)CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O,train,5,0,1,360378 +neg,NEG-C018558,O=C(O)CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)COc2cccc(Cl)c2)[C@H](O)C[C@@H]1O,train,10,0,1,344052 +neg,NEG-C018559,O=C(O)CCC1(c2ccccc2)NC(=O)NC1=O,train,5,0,1,24532 +neg,NEG-C018560,O=C(O)CCC1=NS(=O)(=O)c2ccccc2N1,train,5,0,1,648 +neg,NEG-C018563,O=C(O)CCC1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1,train,5,0,1,310026 +neg,NEG-C018564,O=C(O)CCC1CCCCN1C(=O)NCc1cccc(Cl)c1,train,5,0,1,144776 +neg,NEG-C018565,O=C(O)CCC1CCCN(C(=O)CC(F)(F)F)C1,train,5,0,1,17245 +neg,NEG-C018566,O=C(O)CCC1CCCN(C(=O)CCc2cccnc2)C1,train,5,0,1,148192 +neg,NEG-C018567,O=C(O)CCC1CCCN(C(=O)CCn2cncn2)C1,train,5,0,1,51571 +neg,NEG-C018568,O=C(O)CCC1CCCN(C(=O)CCn2nnc3ccccc3c2=O)C1,train,5,0,1,226010 +neg,NEG-C018569,O=C(O)CCC1CCCN(C(=O)CNC(=O)c2cccs2)C1,train,5,0,1,105998 +neg,NEG-C018570,O=C(O)CCC1CCCN(C(=O)Nc2cncc(F)c2)C1,train,5,0,1,71251 +neg,NEG-C018571,O=C(O)CCC1CCCN(C(=O)c2cccnc2)C1,train,5,0,1,71551 +neg,NEG-C018572,O=C(O)CCC1CCCN(S(=O)(=O)CCC2CCC2)C1,train,8,0,1,79697 +neg,NEG-C018573,O=C(O)CCC1CCCN1S(=O)(=O)c1cc(F)ccc1Cl,train,8,0,1,42875 +neg,NEG-C018574,O=C(O)CCC1CCN(C(=O)CCc2cccs2)CC1,train,5,0,1,109424 +neg,NEG-C018575,O=C(O)CCC1CCN(C(=O)NC2CCCC2)C1,train,5,0,1,52700 +neg,NEG-C018576,O=C(O)CCC1CCN(C(=O)c2cn[nH]c2)CC1,train,7,0,1,30269 +neg,NEG-C018579,O=C(O)CCCC(=O)Nc1ccc(CN2CCOCC2)cc1,train,8,0,1,148643 +neg,NEG-C018580,O=C(O)CCCC(=O)Nc1ccccc1C(=O)N1CCOCC1,train,8,0,1,143067 +neg,NEG-C018581,O=C(O)CCCCC(=O)O,train,12,0,1,428582 +neg,NEG-C018582,O=C(O)CCCCC(CCSCc1ccccc1)SCc1ccccc1,train,5,0,1,343764 +neg,NEG-C018583,O=C(O)CCCCCC(=O)N/N=C/c1ccccc1C(=O)O,train,5,0,1,99701 +neg,NEG-C018584,O=C(O)CCCCCC(=O)O,train,8,0,1,431789 +neg,NEG-C018585,O=C(O)CCCCCCC(=O)O,train,13,0,1,436200 +neg,NEG-C018586,O=C(O)CCCCCCCC(=O)CCC(=O)O,train,5,0,1,32883 +neg,NEG-C018588,O=C(O)CCCCCCCC(O)C(O)C(=O)O,train,8,0,1,19219 +neg,NEG-C018589,O=C(O)CCCCCCCCC(=O)O,train,13,0,1,5929 +neg,NEG-C018592,O=C(O)CCCCCCCCCCCC(=O)O,train,5,0,1,53739 +neg,NEG-C018593,O=C(O)CCCCCCCCCCCCC(=O)O,train,6,0,1,79947 +neg,NEG-C018595,O=C(O)CCCCCCCCCCCCCCCCC(=O)O,train,4,0,1,238394 +neg,NEG-C018596,O=C(O)CCCCCCCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2,train,8,0,1,361242 +neg,NEG-C018597,O=C(O)CCCCCCCCCCCNC(=O)NC1CCCCC1,train,8,0,1,273305 +neg,NEG-C018599,O=C(O)CCCCCCCCCO,train,3,0,1,6111 +neg,NEG-C018600,O=C(O)CCCCCCCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O,train,8,0,1,490656 +neg,NEG-C018601,O=C(O)CCCCCCCNC(=O)c1ccccc1O,train,8,0,1,109489 +neg,NEG-C018605,O=C(O)CCCCNC(=O)COc1ccc(Cl)c2cccnc12,train,5,0,1,129573 +neg,NEG-C018606,O=C(O)CCCCNC(=O)c1cc(F)ccc1F,train,8,0,1,25211 +neg,NEG-C018607,O=C(O)CCCCNC(=O)c1ccc(-c2ccn[nH]2)cc1,train,8,0,1,96639 +neg,NEG-C018608,O=C(O)CCCCNC(=O)c1ccc2nccnc2c1,train,8,0,1,454114 +neg,NEG-C018609,O=C(O)CCCCNC(=O)c1occc1-c1ccccc1,train,8,0,1,132717 +neg,NEG-C018610,O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21,train,13,0,1,503240 +neg,NEG-C018611,O=C(O)CCCC[C@H]1[C@H]2NC(=O)N[C@H]2CS1(=O)=O,train,8,0,1,5312 +neg,NEG-C018613,O=C(O)CCCNC(=O)[C@H](Cc1ccccc1)NC(=O)COc1ccc2c3c(c(=O)oc2c1)CCC3,train,8,0,1,392424 +neg,NEG-C018615,O=C(O)CCCNc1nc2ccccc2o1,train,5,0,1,13181 +neg,NEG-C018616,O=C(O)CCCc1cc2cc(Cl)ccc2n1S(=O)(=O)c1ccc2ncsc2c1,train,8,0,1,239911 +neg,NEG-C018617,O=C(O)CCCc1ccc(N(CCCl)CCCl)cc1,train,1,0,1,72918 +neg,NEG-C018619,O=C(O)CCN(C(=O)c1cccc2scnc12)C1CCOCC1,train,5,0,1,135067 +neg,NEG-C018620,O=C(O)CCN(C(=O)c1nccc2cccnc12)C1CCOCC1,train,5,0,1,176254 +neg,NEG-C018621,O=C(O)CCN(C(=O)c1nccc2occc12)C1CCOCC1,train,8,0,1,517914 +neg,NEG-C018622,O=C(O)CCN(CC1CCCO1)C(=O)C1CCCOC1,train,5,0,1,78981 +neg,NEG-C018623,O=C(O)CCN(CC1CCCO1)C(=O)C1CCc2cc(F)ccc21,train,8,0,1,224229 +neg,NEG-C018624,O=C(O)CCN(CC1CCCO1)C(=O)c1ccc2[nH]ncc2c1,train,8,0,1,139063 +neg,NEG-C018627,O=C(O)CCN(Cc1ccccc1)C(=O)C1CCOCC1,train,8,0,1,147283 +neg,NEG-C018628,O=C(O)CCN(Cc1ccccc1)C(=O)c1ccnnc1,train,8,0,1,90685 +neg,NEG-C018630,O=C(O)CCN1C(=O)COc2ccccc21,train,5,0,1,12296 +neg,NEG-C018631,O=C(O)CCN1C(=O)CSc2ccccc21,train,5,0,1,12248 +neg,NEG-C018633,O=C(O)CCN1CCN(C(=O)c2cccc3ccccc23)CC1,train,5,0,1,217303 +neg,NEG-C018634,O=C(O)CCN1Cc2ccccc2C1=O,train,5,0,1,12008 +neg,NEG-C018636,O=C(O)CCNC(=O)C1Cc2cc(Cl)ccc2O1,train,5,0,1,23540 +neg,NEG-C018639,O=C(O)CCNC(=O)c1cc2ccccc2c(=O)[nH]1,train,8,0,1,38669 +neg,NEG-C018640,O=C(O)CCNC(=O)c1ccc(N=Nc2ccc(O)c(C(=O)O)c2)cc1,train,8,0,1,162413 +neg,NEG-C018641,O=C(O)CCNC(=O)c1ccc(NC(=O)c2ccc(Cl)o2)cc1,train,8,0,1,85265 +neg,NEG-C018643,O=C(O)CCNC(=O)c1cccc(-n2ccnc2)c1,train,7,0,1,40359 +neg,NEG-C018644,O=C(O)CCNC(=O)c1cccc(OC(F)F)c1,train,8,0,1,11326 +neg,NEG-C018646,O=C(O)CCNc1cc(N2CCc3ccccc3CC2)nc(-c2ccccn2)n1,train,5,0,1,336518 +neg,NEG-C018647,O=C(O)CCNc1cc(N2CCc3ccccc3CC2)nc(-c2cccnc2)n1,train,8,0,1,336510 +neg,NEG-C018648,O=C(O)CCS(=O)(=O)N1CCOCC1,train,8,0,1,431906 +neg,NEG-C018649,O=C(O)CCS(=O)(=O)O,train,2,0,1,419389 +neg,NEG-C018651,O=C(O)CCSc1nc2ccccc2n1C1CCCCC1,train,3,0,1,142228 +neg,NEG-C018652,O=C(O)CCSc1nnc(-c2ccc3ccccc3c2)o1,train,5,0,1,84053 +neg,NEG-C018653,O=C(O)CCSc1nnc(-c2cccc3ccccc23)o1,train,10,0,1,84043 +neg,NEG-C018654,O=C(O)CC[C@H](NC(=O)CCn1nnc2ccccc2c1=O)C(=O)O,train,5,0,1,94375 +neg,NEG-C018655,O=C(O)CC[C@H](NC(=O)Cn1cnc2ccccc2c1=O)C(=O)O,train,5,0,1,90972 +neg,NEG-C018656,O=C(O)CC[C@H](NC(=O)Cn1nnc2ccccc2c1=O)C(=O)O,train,5,0,1,509627 +neg,NEG-C018657,O=C(O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)O,train,5,0,1,44739 +neg,NEG-C018658,O=C(O)CC[C@H](O)C(=O)O,train,5,0,1,557261 +neg,NEG-C018659,O=C(O)CC[N+](=O)[O-],train,4,0,1,419359 +neg,NEG-C018661,O=C(O)CCc1cc(C(=O)c2ccc(OC3CCCC3)cc2O)ccc1OCc1ccc2c(=O)[nH]oc2c1,train,5,0,1,553294 +neg,NEG-C018662,O=C(O)CCc1cc2ccoc2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,train,5,0,1,181942 +neg,NEG-C018663,O=C(O)CCc1cc2ccoc2cc1O[C@@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,train,8,0,1,343751 +neg,NEG-C018664,O=C(O)CCc1ccc(=O)[nH]c1,train,8,0,1,438929 +neg,NEG-C018665,O=C(O)CCc1ccc(C(F)(F)F)cc1,train,8,0,1,9031 +neg,NEG-C018666,O=C(O)CCc1ccc(F)c(F)c1,train,5,0,1,445149 +neg,NEG-C018667,O=C(O)CCc1ccc(NC(=O)c2cc(C3CC3)on2)cc1,train,5,0,1,127464 +neg,NEG-C018668,O=C(O)CCc1ccc(O)c(O)c1,train,10,0,1,439790 +neg,NEG-C018669,O=C(O)CCc1ccc(O)cc1O,train,5,0,1,439828 +neg,NEG-C018670,O=C(O)CCc1ccc2ccccc2c1O,train,8,0,1,39042 +neg,NEG-C018672,O=C(O)CCc1cccc(O)c1,train,5,0,1,439755 +neg,NEG-C018674,O=C(O)CCc1cccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O,train,5,0,1,514523 +neg,NEG-C018675,O=C(O)CCc1cccc2c1B(O)OC2,train,5,0,1,1058 +neg,NEG-C018676,O=C(O)CCc1cncc(F)c1,train,5,0,1,502293 +neg,NEG-C018677,O=C(O)CCc1nc(-c2ccccc2)c(-c2ccccc2)o1,train,5,0,1,202652 +neg,NEG-C018679,O=C(O)CCc1nc2c(Cl)cccc2[nH]1,train,5,0,1,8833 +neg,NEG-C018680,O=C(O)CCc1nc2c(F)cccc2[nH]1,train,8,0,1,503411 +neg,NEG-C018682,O=C(O)CCc1nc2cc(Cl)ccc2s1,train,5,0,1,447531 +neg,NEG-C018683,O=C(O)CCc1nc2ccccc2[nH]1,train,10,0,1,305 +neg,NEG-C018685,O=C(O)CCc1nc2ccccc2o1,train,3,0,1,9768 +neg,NEG-C018686,O=C(O)CCc1nccc2c1[nH]c1ccccc12,train,5,0,1,509048 +neg,NEG-C018687,O=C(O)CCn1c(=O)oc2cc(Cl)ccc21,train,5,0,1,7738 +neg,NEG-C018689,O=C(O)CCn1c(O)c(C2=c3cc(Cl)ccc3=NC2=O)sc1=S,train,8,0,1,80579 +neg,NEG-C018690,O=C(O)CCn1c(SCCc2ccccc2)nc2ccccc21,train,8,0,1,209961 +neg,NEG-C018691,O=C(O)CCn1c2c(c3ccccc31)C[C@H](NS(=O)(=O)c1ccc(F)cc1)CC2,train,13,0,1,486719 +neg,NEG-C018693,O=C(O)CCn1cc(Cl)cn1,train,5,0,1,430047 +neg,NEG-C018695,O=C(O)CCn1ccc2ccc(Cl)cc21,train,5,0,1,10263 +neg,NEG-C018696,O=C(O)CCn1ccc2ccc(F)cc21,train,5,0,1,10477 +neg,NEG-C018697,O=C(O)CCn1ccc2ccccc21,train,5,0,1,447834 +neg,NEG-C018698,O=C(O)CCn1ccccc1=O,train,5,0,1,438982 +neg,NEG-C018700,O=C(O)CCn1ccnn1,train,5,0,1,427671 +neg,NEG-C018701,O=C(O)CCn1cnc2cc(F)c(F)cc21,train,8,0,1,7756 +neg,NEG-C018703,O=C(O)CCn1cnc2ccccc2c1=O,train,5,0,1,10642 +neg,NEG-C018704,O=C(O)CCn1cnc2ccsc2c1=O,train,5,0,1,445803 +neg,NEG-C018705,O=C(O)CCn1cncn1,train,4,0,1,427694 +neg,NEG-C018706,O=C(O)CCn1ncc(=O)c2ccccc21,train,5,0,1,10629 +neg,NEG-C018707,O=C(O)CN(C(=O)C1CCCC(C(F)(F)F)C1)C1CC1,train,16,0,1,48642 +neg,NEG-C018710,O=C(O)CN(CC1CC1)C(=O)Cc1ccc(Cl)cc1,train,5,0,1,65512 +neg,NEG-C018713,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O,train,5,0,1,78580 +neg,NEG-C018714,O=C(O)CN(CCc1ccccc1)C(=O)C1CC2C=CC1C2,train,5,0,1,222737 +neg,NEG-C018715,O=C(O)CN(Cc1ccc(Cl)cc1)C(=O)c1ccnnc1,train,5,0,1,57355 +neg,NEG-C018717,O=C(O)CN1C(=O)C(Cc2ccc(Cl)cc2)c2ccccc21,train,5,0,1,159023 +neg,NEG-C018718,O=C(O)CN1C(=O)CCCc2ccccc21,train,5,0,1,25763 +neg,NEG-C018719,O=C(O)CN1C(=O)CCCc2sccc21,train,8,0,1,2150 +neg,NEG-C018720,O=C(O)CN1C(=O)CSc2ccccc21,train,5,0,1,9862 +neg,NEG-C018721,O=C(O)CN1C(=O)Cc2cc(F)ccc21,train,5,0,1,7939 +neg,NEG-C018723,O=C(O)CN1C(=O)NC2(CCN(Cc3ccccc3)CC2)C1=O,train,5,0,1,139167 +neg,NEG-C018724,O=C(O)CN1C(=O)[C@H]2CC=CC[C@H]2C1=O,train,8,0,1,2194 +neg,NEG-C018725,O=C(O)CN1C(=O)c2ccncc2C1=O,train,5,0,1,444332 +neg,NEG-C018726,O=C(O)CN1CC(C(F)(F)F)CCC1=O,train,8,0,1,434796 +neg,NEG-C018727,O=C(O)CN1CCC(NS(=O)(=O)c2cc(F)cc(Cl)c2)CC1,train,8,0,1,44872 +neg,NEG-C018729,O=C(O)CN1CCCCS1(=O)=O,train,8,0,1,428739 +neg,NEG-C018730,O=C(O)CN1CCCS1(=O)=O,train,5,0,1,427969 +neg,NEG-C018733,O=C(O)CNC(=O)/C=C/c1ccccc1,train,5,0,1,12228 +neg,NEG-C018734,O=C(O)CNC(=O)C12CC3CC(CC(C3)C1)C2,train,7,0,1,452684 +neg,NEG-C018735,O=C(O)CNC(=O)C1=C(O)CCN(Cc2ccc(Oc3ccc(Cl)cc3)nc2)C1=O,train,8,0,1,277229 +neg,NEG-C018737,O=C(O)CNC(=O)C1CCC1,train,8,0,1,431427 +neg,NEG-C018739,O=C(O)CNC(=O)C1CCCCC1,train,6,0,1,442907 +neg,NEG-C018741,O=C(O)CNC(=O)CC1S/C(=N\N=C\c2c(-c3ccccc3)[nH]c3ccccc23)NC1=O,train,8,0,1,330764 +neg,NEG-C018742,O=C(O)CNC(=O)CCc1ccccc1,train,5,0,1,15017 +neg,NEG-C018746,O=C(O)CNC(=O)Cc1ccc(O)cc1,train,5,0,1,2235 +neg,NEG-C018747,O=C(O)CNC(=O)Cc1ccccc1,train,4,0,1,2107 +neg,NEG-C018748,O=C(O)CNC(=O)N1CCc2ccccc2C1,train,8,0,1,449902 +neg,NEG-C018750,O=C(O)CNC(=O)Nc1cccc(Cl)c1,train,8,0,1,446024 +neg,NEG-C018751,O=C(O)CNC(=O)Nc1ccccc1,train,5,0,1,439492 +neg,NEG-C018756,O=C(O)CNC(=O)c1c(F)cccc1Cl,train,8,0,1,444491 +neg,NEG-C018758,O=C(O)CNC(=O)c1c(O)c2ccccc2n(Cc2ccccc2)c1=O,train,8,0,1,241749 +neg,NEG-C018760,O=C(O)CNC(=O)c1cc(F)cc(F)c1,train,8,0,1,444546 +neg,NEG-C018761,O=C(O)CNC(=O)c1cc2c(s1)CCC2,train,8,0,1,2158 +neg,NEG-C018762,O=C(O)CNC(=O)c1cc2c(s1)CCCC2,train,8,0,1,15035 +neg,NEG-C018763,O=C(O)CNC(=O)c1ccc(Cl)cc1,train,8,0,1,445108 +neg,NEG-C018764,O=C(O)CNC(=O)c1ccc(F)c(F)c1,train,8,0,1,444567 +neg,NEG-C018765,O=C(O)CNC(=O)c1ccc(F)cc1,train,8,0,1,559964 +neg,NEG-C018766,O=C(O)CNC(=O)c1ccc(F)cc1F,train,8,0,1,444559 +neg,NEG-C018767,O=C(O)CNC(=O)c1ccc(NC(=O)CC2C=CCC2)cc1,train,8,0,1,517753 +neg,NEG-C018769,O=C(O)CNC(=O)c1ccc2sccc2c1,train,8,0,1,21352 +neg,NEG-C018770,O=C(O)CNC(=O)c1cccc(Cl)c1,train,5,0,1,445082 +neg,NEG-C018772,O=C(O)CNC(=O)c1cccc(O)c1,train,5,0,1,446646 +neg,NEG-C018773,O=C(O)CNC(=O)c1ccccc1,train,29,0,1,446527 +neg,NEG-C018774,O=C(O)CNC(=O)c1ccccc1C(F)(F)F,train,8,0,1,503364 +neg,NEG-C018775,O=C(O)CNC(=O)c1ccccc1F,train,5,0,1,559946 +neg,NEG-C018778,O=C(O)CNC(=O)c1cscn1,train,5,0,1,557588 +neg,NEG-C018781,O=C(O)CNC(=O)c1sc2ccccc2c1Cl,train,8,0,1,19839 +neg,NEG-C018784,O=C(O)CNS(=O)(=O)c1ccc(F)cc1Cl,train,8,0,1,437823 +neg,NEG-C018785,O=C(O)CNc1ccc(C(F)(F)F)cn1,train,5,0,1,437866 +neg,NEG-C018786,O=C(O)CNc1ccc(Cl)cc1,train,6,0,1,438230 +neg,NEG-C018787,O=C(O)CNc1cccc(C(F)(F)F)c1,train,8,0,1,559912 +neg,NEG-C018788,O=C(O)CNc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2cccnc2)n1,train,5,0,1,351596 +neg,NEG-C018790,O=C(O)CNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O,train,5,0,1,456260 +neg,NEG-C018791,O=C(O)CNc1ccccc1C(F)(F)F,train,8,0,1,559904 +neg,NEG-C018793,O=C(O)CNc1nc(C(F)(F)F)nc2ccccc12,train,8,0,1,19923 +neg,NEG-C018794,O=C(O)CNc1nc2ccccc2s1,train,8,0,1,445524 +neg,NEG-C018797,O=C(O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl,train,5,0,1,461151 +neg,NEG-C018799,O=C(O)COC1CCN(S(=O)(=O)c2ccoc2)CC1,train,5,0,1,17012 +neg,NEG-C018801,O=C(O)COCCCCCCCCCOCC(=O)O,train,8,0,1,53767 +neg,NEG-C018802,O=C(O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1,train,7,0,1,319303 +neg,NEG-C018803,O=C(O)COCCN1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1,train,5,0,1,319329 +neg,NEG-C018804,O=C(O)CONS(=O)(=O)c1ccc2c(c1)OCCO2,train,8,0,1,2263 +neg,NEG-C018805,O=C(O)COc1ccc(C(=O)N2CC=CCC2)cc1,train,5,0,1,64932 +neg,NEG-C018806,O=C(O)COc1ccc(C(=O)c2cccs2)c(Cl)c1Cl,train,5,0,1,54216 +neg,NEG-C018808,O=C(O)COc1ccc(NC(=O)CC2CCS(=O)(=O)C2)cc1Cl,train,8,0,1,65626 +neg,NEG-C018809,O=C(O)COc1ccc(NC(=O)c2ccnnc2)c2ccccc12,train,5,0,1,158058 +neg,NEG-C018811,O=C(O)COc1ccc2ccc(=O)oc2c1,train,5,0,1,20310 +neg,NEG-C018812,O=C(O)COc1ccc2ccccc2c1,train,5,0,1,22069 +neg,NEG-C018813,O=C(O)COc1cccc(C(=O)N2CCCC3(CCOCC3)C2)c1,train,8,0,1,229955 +neg,NEG-C018814,O=C(O)COc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2cccnc2)c1,train,8,0,1,364106 +neg,NEG-C018815,O=C(O)COc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O,train,8,0,1,456598 +neg,NEG-C018816,O=C(O)COc1ccccc1C(Nc1ccccn1)c1cc(Cl)c2cccnc2c1O,train,5,0,1,546772 +neg,NEG-C018818,O=C(O)CP(=O)(O)O,train,5,0,1,404825 +neg,NEG-C018819,O=C(O)CS(=O)(=O)CCN1CCN(c2ccc(F)cc2)CC1,train,5,0,1,73265 +neg,NEG-C018820,O=C(O)CS(=O)(=O)c1ccc(OCc2cccc(-c3ccccc3Cl)c2)cc1,train,5,0,1,304034 +neg,NEG-C018822,O=C(O)CSc1ccc(Br)c2cccc(Cl)c12,train,2,0,1,34479 +neg,NEG-C018823,O=C(O)CSc1cccnc1Sc1ccc(Cl)cc1,train,5,0,1,506627 +neg,NEG-C018825,O=C(O)CSc1nnc(-c2ccc(F)cc2)n1-c1ccccc1,train,8,0,1,117373 +neg,NEG-C018827,O=C(O)CSc1nnc(-c2ccc3c(c2)OCO3)o1,train,5,0,1,504897 +neg,NEG-C018828,O=C(O)CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12,train,23,0,1,158428 +neg,NEG-C018829,O=C(O)CSc1nnc(COc2ccc(Cl)cc2Cl)o1,train,5,0,1,19785 +neg,NEG-C018833,O=C(O)C[C@@H]1C(=O)O[C@H]2[C@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@@H](OC(=O)c3cc(O)c(O)c4c3[C@H]1[C@@H](O)C(=O)O4)[C@H](OC(=O)c1cc(O)c(O)c(O)c1)O[C@@H]2COC(=O)c1cc(O)c(O)c(O)c1,train,5,0,1,419981 +neg,NEG-C018834,O=C(O)C[C@@H]1CCCC[C@H]1O,train,4,0,1,436171 +neg,NEG-C018835,O=C(O)C[C@@H]1CC[C@H](NC(=O)Cc2cccs2)B(O)O1,train,10,0,1,28732 +neg,NEG-C018836,O=C(O)C[C@@H]1CCn2c1c(Sc1ccc(Cl)cc1)c1ccc(F)cc12,train,8,0,1,239845 +neg,NEG-C018838,O=C(O)C[C@@]1(O)C[C@@H](CCCCCCc2ccc(Cl)cc2Cl)OC1=O,train,8,0,1,223285 +neg,NEG-C018840,O=C(O)C[C@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21,train,5,0,1,546921 +neg,NEG-C018841,O=C(O)C[C@H](NC(=O)C(Cc1cc(=O)[nH]c2ccccc12)NC(=O)c1ccc(Cl)cc1)C(=O)O,train,5,0,1,348859 +neg,NEG-C018842,O=C(O)C[C@H](NC(=O)CP(=O)(O)O)C(=O)O,train,5,0,1,428557 +neg,NEG-C018843,O=C(O)C[C@H](NC(=O)Cc1ccccc1)c1cccc(F)c1,train,8,0,1,164440 +neg,NEG-C018844,O=C(O)C[C@H](NC(=O)OCc1ccccc1)C(=O)O,train,5,0,1,26079 +neg,NEG-C018845,O=C(O)C[C@H](O)C(=O)O,train,5,0,1,424750 +neg,NEG-C018846,O=C(O)C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1,train,13,0,1,494866 +neg,NEG-C018847,O=C(O)C[C@H]1CCC(=O)[C@@H]1C/C=C\CCO,train,5,0,1,31890 +neg,NEG-C018848,O=C(O)C[C@H]1CCC(=O)[C@@H]1C/C=C\CCOC1OC(CO)C(O)C(O)C1O,train,5,0,1,237228 +neg,NEG-C018853,O=C(O)Cc1c[nH]c2cc(Cl)ccc12,train,3,0,1,7721 +neg,NEG-C018854,O=C(O)Cc1c[nH]c2cc(F)ccc12,train,5,0,1,7916 +neg,NEG-C018855,O=C(O)Cc1c[nH]c2ccc(Cl)cc12,train,8,0,1,7705 +neg,NEG-C018856,O=C(O)Cc1c[nH]c2ccc(F)cc12,train,5,0,1,7911 +neg,NEG-C018857,O=C(O)Cc1c[nH]c2cccc(Cl)c12,train,4,0,1,7700 +neg,NEG-C018860,O=C(O)Cc1cc(C(F)(F)F)co1,train,5,0,1,501368 +neg,NEG-C018861,O=C(O)Cc1cc(C(F)(F)F)n[nH]1,train,8,0,1,429624 +neg,NEG-C018863,O=C(O)Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1,train,9,0,1,80756 +neg,NEG-C018864,O=C(O)Cc1cc(O)ccc1O,train,5,0,1,438639 +neg,NEG-C018866,O=C(O)Cc1cc2cc(Cl)ccc2[nH]1,train,5,0,1,7682 +neg,NEG-C018871,O=C(O)Cc1ccc(F)c(F)c1,train,5,0,1,502259 +neg,NEG-C018872,O=C(O)Cc1ccc(NC(=O)Nc2ccc(Cl)cc2Cl)cc1,train,5,0,1,83108 +neg,NEG-C018873,O=C(O)Cc1ccc(Nc2nccc(Nc3ccc(O)c(C(=O)O)c3)n2)cc1,train,5,0,1,532817 +neg,NEG-C018876,O=C(O)Cc1ccc2[nH]c(=O)[nH]c2c1,train,8,0,1,445662 +neg,NEG-C018877,O=C(O)Cc1ccc2c(c1)OC(F)(F)O2,train,5,0,1,444046 +neg,NEG-C018879,O=C(O)Cc1ccc2oc(-c3ccc(NC(=O)/C=C/c4ccc(Br)cc4)c(F)c3)nc2c1,train,5,0,1,361497 +neg,NEG-C018880,O=C(O)Cc1cccc(-c2cc(CCCCCCc3ccc(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)c(-c4cccc(CC(=O)O)c4)c3)ccc2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)c1,train,8,0,1,422858 +neg,NEG-C018881,O=C(O)Cc1cccc(C(=O)Nc2ncc(CC3CCCO3)s2)c1,train,4,0,1,171731 +neg,NEG-C018882,O=C(O)Cc1cccc(C(F)(F)F)c1,train,4,0,1,444590 +neg,NEG-C018883,O=C(O)Cc1cccc(OC(F)(F)F)c1,train,8,0,1,444607 +neg,NEG-C018884,O=C(O)Cc1cccc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)c1,train,8,0,1,412363 +neg,NEG-C018885,O=C(O)Cc1cccc(S(=O)(=O)N2CCC(C3CCCC3)C2)c1,train,5,0,1,526287 +neg,NEG-C018888,O=C(O)Cc1cn(C2OCC(O)C(O)C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc12,train,7,0,1,323665 +neg,NEG-C018889,O=C(O)Cc1cn([C@@H]2OC[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc12,train,5,0,1,396209 +neg,NEG-C018891,O=C(O)Cc1cnn(-c2ccccc2)c1,train,4,0,1,503522 +neg,NEG-C018892,O=C(O)Cc1coc(-c2ccc(Cl)cc2)n1,train,5,0,1,448617 +neg,NEG-C018893,O=C(O)Cc1coc(-c2ccc(F)c(F)c2)n1,train,5,0,1,19622 +neg,NEG-C018895,O=C(O)Cc1coc2cc(F)ccc12,train,5,0,1,503328 +neg,NEG-C018897,O=C(O)Cc1csc(-c2ccc(O)cc2)n1,train,5,0,1,21347 +neg,NEG-C018899,O=C(O)Cc1n[nH]c(=O)c2ccccc12,train,2,0,1,8385 +neg,NEG-C018900,O=C(O)Cc1n[nH]c2c1CCCC2,train,5,0,1,440938 +neg,NEG-C018901,O=C(O)Cc1nc(C(F)(F)F)cs1,train,5,0,1,429436 +neg,NEG-C018902,O=C(O)Cc1noc2ccc(F)cc12,train,3,0,1,444197 +neg,NEG-C018903,O=C(O)Cc1noc2ccccc12,train,4,0,1,444900 +neg,NEG-C018905,O=C(O)Cn1c(=O)[nH]c2ccccc21,train,8,0,1,445683 +neg,NEG-C018906,O=C(O)Cn1c(=O)cnc2ccccc21,train,5,0,1,8365 +neg,NEG-C018907,O=C(O)Cn1c(=O)oc2ccc(Cl)cc21,train,8,0,1,444022 +neg,NEG-C018909,O=C(O)Cn1c(SCCOc2cccc3ccccc23)nc2ccccc21,train,8,0,1,305478 +neg,NEG-C018911,O=C(O)Cn1c2ccccc2c(=O)c2ccccc21,train,5,0,1,82972 +neg,NEG-C018912,O=C(O)Cn1cc(-c2ccccc2)nn1,train,8,0,1,9263 +neg,NEG-C018913,O=C(O)Cn1cc(C(=O)N2CCC(OCc3ccccc3)C2)nn1,train,8,0,1,135989 +neg,NEG-C018914,O=C(O)Cn1cc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)nn1,train,8,0,1,92332 +neg,NEG-C018915,O=C(O)Cn1cc(C(=O)Nc2ccc(Cl)c(F)c2)nn1,train,5,0,1,19821 +neg,NEG-C018916,O=C(O)Cn1cc(C(F)(F)F)ccc1=O,train,8,0,1,437329 +neg,NEG-C018917,O=C(O)Cn1cc(CCN2CCCC2c2cccc(Cl)c2)nn1,train,5,0,1,136998 +neg,NEG-C018918,O=C(O)Cn1cc(Cl)c(C(F)(F)F)n1,train,8,0,1,429420 +neg,NEG-C018919,O=C(O)Cn1cc(Cl)cn1,train,4,0,1,557174 +neg,NEG-C018920,O=C(O)Cn1cc(NC(=O)C2CC(=O)N(C3CCCC3)C2)cn1,train,8,0,1,106794 +neg,NEG-C018921,O=C(O)Cn1cc(NC(=O)C2CCC(F)(F)CC2)cn1,train,8,0,1,450152 +neg,NEG-C018925,O=C(O)Cn1ccc(C(F)(F)F)n1,train,8,0,1,429611 +neg,NEG-C018926,O=C(O)Cn1ccc(C(F)F)n1,train,8,0,1,429779 +neg,NEG-C018927,O=C(O)Cn1ccc(C2CC2)n1,train,4,0,1,434854 +neg,NEG-C018928,O=C(O)Cn1ccc(NC(=O)c2ccc3c(c2)CCO3)n1,train,5,0,1,59593 +neg,NEG-C018929,O=C(O)Cn1ccc(NC(=O)c2cnn(C3CCCCC3)c2)n1,train,8,0,1,103992 +neg,NEG-C018930,O=C(O)Cn1ccc2cc(NC(=O)C3CC3)ccc21,train,5,0,1,61564 +neg,NEG-C018931,O=C(O)Cn1ccc2ccc(Cl)cc21,train,4,0,1,7692 +neg,NEG-C018932,O=C(O)Cn1ccc2ccc(F)cc21,train,8,0,1,7903 +neg,NEG-C018933,O=C(O)Cn1ccc2ccccc21,train,4,0,1,9619 +neg,NEG-C018934,O=C(O)Cn1ccc2ccccc2c1=O,train,5,0,1,21045 +neg,NEG-C018935,O=C(O)Cn1ccccc1=O,train,5,0,1,433323 +neg,NEG-C018936,O=C(O)Cn1cccn1,train,3,0,1,557184 +neg,NEG-C018937,O=C(O)Cn1cccnc1=O,train,5,0,1,429848 +neg,NEG-C018939,O=C(O)Cn1cnc(-c2ccccc2)n1,train,8,0,1,9239 +neg,NEG-C018940,O=C(O)Cn1cnc2c(NC(=O)OC(c3ccccc3)c3ccccc3)ncnc21,train,13,0,1,304435 +neg,NEG-C018942,O=C(O)Cn1cnc2ccccc21,train,5,0,1,445189 +neg,NEG-C018943,O=C(O)Cn1cnc2ccccc2c1=O,train,5,0,1,8380 +neg,NEG-C018945,O=C(O)Cn1cnccc1=O,train,8,0,1,429853 +neg,NEG-C018946,O=C(O)Cn1cncn1,train,3,0,1,424651 +neg,NEG-C018947,O=C(O)Cn1cnnc1,train,4,0,1,424654 +neg,NEG-C018949,O=C(O)Cn1nc(C(F)(F)F)c2c1CCC2,train,8,0,1,446101 +neg,NEG-C018951,O=C(O)Cn1nc(C(F)(F)F)c2c1CCOC2,train,8,0,1,502639 +neg,NEG-C018952,O=C(O)Cn1nc(C(F)F)c2c1CCC2,train,8,0,1,439371 +neg,NEG-C018953,O=C(O)Cn1nc2n(c1=O)CCCCC2,train,3,0,1,441768 +neg,NEG-C018954,O=C(O)Cn1ncc2ccccc21,train,5,0,1,445179 +neg,NEG-C018956,O=C(O)Cn1nnc(-c2ccc(CN(CCCCOc3ccc(CN4CCCC4)cc3)CCc3ccccc3)cc2)n1,train,7,0,1,412826 +neg,NEG-C018957,O=C(O)Cn1nnc2c1CCCC2,train,4,0,1,435296 +neg,NEG-C018959,O=C(O)Cn1sc(=O)c2ccccc21,train,5,0,1,444943 +neg,NEG-C018960,O=C(O)Cn1sc2ccccc2c1=O,train,5,0,1,444928 +neg,NEG-C018961,O=C(O)[C@@H](Cc1ccc(O)cc1)NS(=O)(=O)c1cncc(F)c1,train,8,0,1,59439 +neg,NEG-C018962,O=C(O)[C@@H](Cc1ccccc1)NS(=O)(=O)CC1CCCC1(F)F,train,5,0,1,102219 +neg,NEG-C018964,O=C(O)[C@@H](O)CNS(=O)(=O)c1cc(F)ccc1Cl,train,5,0,1,446019 +neg,NEG-C018965,O=C(O)[C@@H](O)CNS(=O)(=O)c1cncc(F)c1,train,8,0,1,438785 +neg,NEG-C018966,O=C(O)[C@@H](O)Cc1ccc(O)cc1,train,5,0,1,439838 +neg,NEG-C018967,O=C(O)[C@@H](O)Cc1ccccc1,train,5,0,1,439737 +neg,NEG-C018968,O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O,train,5,0,1,428638 +neg,NEG-C018969,O=C(O)[C@@H](O)c1ccccc1,train,4,0,1,438580 +neg,NEG-C018971,O=C(O)[C@@H]1CCCCN1C(=O)OCc1ccccc1,train,5,0,1,70397 +neg,NEG-C018972,O=C(O)[C@@H]1CCCC[C@@H]1n1cncn1,train,7,0,1,441683 +neg,NEG-C018973,O=C(O)[C@@H]1CCCN(C(=O)OCc2ccccc2)C1,train,8,0,1,70431 +neg,NEG-C018977,O=C(O)[C@@H]1CCO[C@H]1c1ccc(Cl)c(F)c1,train,8,0,1,10227 +neg,NEG-C018980,O=C(O)[C@@H]1CC[C@H](NS(=O)(=O)N2CCCC2)C1,train,8,0,1,447314 +neg,NEG-C018981,O=C(O)[C@@H]1CC[C@H](NS(=O)(=O)c2ccc(Cl)cc2F)C1,train,5,0,1,24989 +neg,NEG-C018982,O=C(O)[C@@H]1CN(C(=O)Cc2ccsc2)C[C@H]1c1ccc(Cl)cc1,train,8,0,1,163690 +neg,NEG-C018984,O=C(O)[C@@H]1CNC[C@H]1c1ccc(F)cc1F,train,8,0,1,11292 +neg,NEG-C018986,O=C(O)[C@@H]1C[C@H](F)CN1C(=O)OCc1ccccc1,train,8,0,1,41916 +neg,NEG-C018987,O=C(O)[C@@H]1C[C@H](NC(=O)[C@@H]2C[C@H]3CC[C@@H]2O3)CS1,train,8,0,1,30980 +neg,NEG-C018988,O=C(O)[C@@H]1C[C@H](O)CN1C(=O)OCc1ccccc1,train,8,0,1,44689 +neg,NEG-C018989,O=C(O)[C@@H]1C[C@H](O)CN1S(=O)(=O)c1ccccc1,train,8,0,1,15341 +neg,NEG-C018992,O=C(O)[C@@H]1C[C@H]1c1ccc(OC(F)(F)F)cc1,train,7,0,1,20737 +neg,NEG-C018993,O=C(O)[C@@H]1C[C@H]1c1cccc(F)c1F,train,5,0,1,7828 +neg,NEG-C018994,O=C(O)[C@@H]1C[C@H]1c1cccc(O)c1,train,8,0,1,804 +neg,NEG-C018995,O=C(O)[C@@H]1C[C@H]1c1cnn(-c2ccccc2)c1,train,8,0,1,38465 +neg,NEG-C018996,O=C(O)[C@@H]1C[C@]12CCOc1ccc(F)cc12,train,8,0,1,22583 +neg,NEG-C018997,O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(Cl)cc2Cl)N1,train,5,0,1,527228 +neg,NEG-C018998,O=C(O)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1cncc(F)c1,train,8,0,1,85927 +neg,NEG-C018999,O=C(O)[C@@H]1Cc2ccccc2O[C@H]1C(F)F,train,8,0,1,10393 +neg,NEG-C019000,O=C(O)[C@@H]1Cc2nc[nH]c2CN1,train,5,0,1,434410 +neg,NEG-C019001,O=C(O)[C@@H]1[C@H]2CCCN(C2)S1(=O)=O,train,5,0,1,431682 +neg,NEG-C019003,O=C(O)[C@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(Br)cc1,train,5,0,1,522136 +neg,NEG-C019004,O=C(O)[C@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(F)cc1,train,8,0,1,161971 +neg,NEG-C019005,O=C(O)[C@H](Cc1ccc(Nc2nccc3ccncc23)cc1)NC1=C(Br)C(=O)C12CCCCC2,train,5,0,1,384415 +neg,NEG-C019006,O=C(O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O,train,8,0,1,158308 +neg,NEG-C019007,O=C(O)[C@H](Cc1ccccc1)NC(=O)N1CCN(C(=O)C2COc3ccccc3O2)CC1,train,8,0,1,355014 +neg,NEG-C019008,O=C(O)[C@H](Cc1ccccc1)NC(=O)N1CCN(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)CC1,train,5,0,1,369034 +neg,NEG-C019009,O=C(O)[C@H](Cc1ccccc1)NC(=O)N1CCN(C(=O)c2c[nH]c3ccccc23)CC1,train,8,0,1,353833 +neg,NEG-C019010,O=C(O)[C@H](Cc1ccccc1)NC(=O)N1CCN(C(=O)c2cc3ccccc3[nH]2)CC1,train,5,0,1,353841 +neg,NEG-C019011,O=C(O)[C@H](Cc1ccccc1)NC(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1,train,5,0,1,391899 +neg,NEG-C019012,O=C(O)[C@H](Cc1ccccc1)NC(=O)N1CCc2ccccc21,train,5,0,1,210189 +neg,NEG-C019013,O=C(O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1,train,5,0,1,91640 +neg,NEG-C019014,O=C(O)[C@H](Cc1ccccc1)Nc1ncccn1,train,4,0,1,40294 +neg,NEG-C019015,O=C(O)[C@H](O)Cc1ccccc1,train,8,0,1,439742 +neg,NEG-C019016,O=C(O)[C@H](O)[C@@H](O)CO,train,5,0,1,424866 +neg,NEG-C019020,O=C(O)[C@H](O)c1ccccc1,train,8,0,1,438500 +neg,NEG-C019021,O=C(O)[C@H]1/C(=C/CO)O[C@@H]2CC(=O)N21,train,5,0,1,502414 +neg,NEG-C019023,O=C(O)[C@H]1CC=C[C@H](NC(=O)[C@H]2C[C@H]3C=C[C@@H]2CC3)C1,train,5,0,1,147118 +neg,NEG-C019024,O=C(O)[C@H]1CCCCN1C(=O)OCc1ccccc1,train,5,0,1,70379 +neg,NEG-C019026,O=C(O)[C@H]1CCCN(C(=O)CC(c2ccccc2)C(F)(F)F)C1,train,8,0,1,134091 +neg,NEG-C019028,O=C(O)[C@H]1CCCN1C(=O)CCCCC(=O)N1CCC[C@@H]1C(=O)O,train,5,0,1,152668 +neg,NEG-C019030,O=C(O)[C@H]1CCCN1S(=O)(=O)c1ccccc1,train,8,0,1,15214 +neg,NEG-C019032,O=C(O)[C@H]1CC[C@@H](C2CCN(C(=O)C3(F)CCOCC3)CC2)O1,train,8,0,1,152351 +neg,NEG-C019033,O=C(O)[C@H]1CC[C@@H](C2CCN(C(=O)c3cnc4n3CCC4)CC2)O1,train,5,0,1,526150 +neg,NEG-C019034,O=C(O)[C@H]1CC[C@@H]1C(=O)NCc1c[nH]c(=O)c2ccccc12,train,8,0,1,127469 +neg,NEG-C019035,O=C(O)[C@H]1CN(C(=O)CCn2ccnn2)C[C@@H]1c1ccccc1,train,8,0,1,135684 +neg,NEG-C019036,O=C(O)[C@H]1CN(Cc2ccccc2)C[C@@H]1c1ccc(Cl)cc1,train,4,0,1,209026 +neg,NEG-C019037,O=C(O)[C@H]1CSC2(CCCC2)C(=O)N1,train,8,0,1,442264 +neg,NEG-C019038,O=C(O)[C@H]1C[C@@H](F)CN1C(=O)OCc1ccccc1,train,8,0,1,41924 +neg,NEG-C019040,O=C(O)[C@H]1C[C@@H](O)c2ccccc2O1,train,8,0,1,896 +neg,NEG-C019042,O=C(O)[C@H]1C[C@H]2OCC[C@H]2N1C(=O)[C@H]1C[C@H]2C=C[C@@H]1CC2,train,5,0,1,147291 +neg,NEG-C019044,O=C(O)[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O,train,5,0,1,428633 +neg,NEG-C019045,O=C(O)[C@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(=O)cc(-c5ccc(O)c(O)c5)oc4c3)O[C@H](C(=O)O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,train,8,0,1,391840 +neg,NEG-C019046,O=C(O)[C@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@@H]1O,train,10,0,1,306000 +neg,NEG-C019050,O=C(O)[C@H]1O[C@@H](Oc2c[nH]c3ccc(Br)c(Cl)c23)[C@H](O)[C@@H](O)[C@@H]1O,train,5,0,1,58508 +neg,NEG-C019051,O=C(O)[C@H]1O[C@@H](Oc2cc(-c3cc(=O)c4c(O)cc(O)cc4o3)ccc2O)[C@H](O)[C@@H](O)[C@@H]1O,train,5,0,1,305937 +neg,NEG-C019054,O=C(O)[C@H]1O[C@@H](Oc2cc(O)c3c(=O)cc(-c4ccccc4)oc3c2)[C@H](O)[C@@H](O)[C@@H]1O,train,16,0,1,305838 +neg,NEG-C019056,O=C(O)[C@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc(=O)c3c(O)c2O)[C@H](O)[C@@H](O)[C@@H]1O,train,18,0,1,305867 +neg,NEG-C019058,O=C(O)[C@H]1[C@@H]2CC[C@@H](C2)[C@H]1NC(=O)[C@@H]1CCCO1,train,8,0,1,50732 +neg,NEG-C019059,O=C(O)c1[nH]c2ccc(F)cc2c1Cl,train,8,0,1,443769 +neg,NEG-C019060,O=C(O)c1[nH]ccc1-c1ccccc1,train,5,0,1,448731 +neg,NEG-C019062,O=C(O)c1[nH]ncc1F,train,4,0,1,500175 +neg,NEG-C019063,O=C(O)c1c(-c2ccccc2)noc1C1CC1,train,5,0,1,37447 +neg,NEG-C019064,O=C(O)c1c(-c2ccccc2OC(F)(F)F)noc1C1CC1,train,13,0,2,55476 +neg,NEG-C019066,O=C(O)c1c(C(F)(F)F)nc2ccccn12,train,8,0,1,443848 +neg,NEG-C019067,O=C(O)c1c(C(F)(F)F)nc2n1CCCC2,train,8,0,1,446093 +neg,NEG-C019068,O=C(O)c1c(C(F)(F)F)noc1C(F)(F)F,train,8,0,1,431110 +neg,NEG-C019069,O=C(O)c1c(C(F)F)nc2cnccn12,train,8,0,1,436806 +neg,NEG-C019071,O=C(O)c1c(C2CC2)nc2sccn12,train,5,0,1,445552 +neg,NEG-C019072,O=C(O)c1c(Cl)cnn1C1CCCC1,train,5,0,1,439897 +neg,NEG-C019073,O=C(O)c1c(Cl)oc2ccccc12,train,5,0,1,443814 +neg,NEG-C019074,O=C(O)c1c(F)cc(OC(F)F)cc1F,train,5,0,1,436715 +neg,NEG-C019077,O=C(O)c1c(F)cccc1OC(F)F,train,5,0,1,436901 +neg,NEG-C019078,O=C(O)c1c(I)cc(I)c(O)c1I,train,5,0,1,432226 +neg,NEG-C019080,O=C(O)c1c(O)cccc1O,train,8,0,1,433015 +neg,NEG-C019081,O=C(O)c1c2c(nc3ccccc13)/C(=C/c1ccco1)CC2,train,5,0,1,199450 +neg,NEG-C019082,O=C(O)c1c2c(nc3ccccc13)/C(=C\c1ccco1)CCC2,train,8,0,1,532616 +neg,NEG-C019083,O=C(O)c1c[nH]c(=O)[nH]c1=O,train,5,0,1,427334 +neg,NEG-C019085,O=C(O)c1c[nH]c(=O)cn1,train,5,0,1,427324 +neg,NEG-C019086,O=C(O)c1c[nH]c(C(F)(F)F)c1,train,8,0,1,500949 +neg,NEG-C019087,O=C(O)c1c[nH]c2c(C(F)(F)F)cccc2c1=O,train,8,0,1,19474 +neg,NEG-C019090,O=C(O)c1c[nH]c2cc(Br)c(Br)cc12,train,5,0,1,559376 +neg,NEG-C019091,O=C(O)c1c[nH]c2cc(Br)ccc12,train,5,0,1,559391 +neg,NEG-C019094,O=C(O)c1c[nH]c2cc(F)c(F)cc2c1=O,train,8,0,1,6205 +neg,NEG-C019095,O=C(O)c1c[nH]c2cc(O)ccc12,train,5,0,1,444910 +neg,NEG-C019096,O=C(O)c1c[nH]c2ccc(Cl)cc2c1=O,train,8,0,1,6354 +neg,NEG-C019097,O=C(O)c1c[nH]c2ccc(F)cc12,train,5,0,1,444163 +neg,NEG-C019098,O=C(O)c1c[nH]c2cccc(F)c12,train,6,0,1,444176 +neg,NEG-C019101,O=C(O)c1c[nH]c2ccncc2c1=O,train,8,0,1,559456 +neg,NEG-C019102,O=C(O)c1c[nH]cc(F)c1=O,train,8,0,1,429470 +neg,NEG-C019103,O=C(O)c1c[nH]cc1-c1cc(Cl)c2c(c1)OCCO2,train,5,0,1,35974 +neg,NEG-C019104,O=C(O)c1c[nH]cc1-c1ccc(F)cc1,train,8,0,1,20019 +neg,NEG-C019107,O=C(O)c1cc(-c2c(F)cccc2F)no1,train,8,0,1,6221 +neg,NEG-C019108,O=C(O)c1cc(-c2c[nH]c3ccccc23)nc2ccccc12,train,2,0,1,198400 +neg,NEG-C019111,O=C(O)c1cc(-c2ccc(/C=C3\SC(=S)N(Cc4ccccc4)C3=O)o2)ccc1Cl,train,3,0,1,327950 +neg,NEG-C019112,O=C(O)c1cc(-c2ccc(F)cc2)n[nH]1,train,8,0,1,6880 +neg,NEG-C019113,O=C(O)c1cc(-c2ccc(F)cc2)no1,train,5,0,1,6536 +neg,NEG-C019115,O=C(O)c1cc(-c2ccc(O)c(O)c2)c2cc(O)c(O)cc2c1,train,5,0,1,157107 +neg,NEG-C019116,O=C(O)c1cc(-c2ccc3c(c2)OCCO3)nc2ccccc12,train,8,0,1,199495 +neg,NEG-C019117,O=C(O)c1cc(-c2cccc(F)c2)no1,train,4,0,1,6541 +neg,NEG-C019118,O=C(O)c1cc(-c2ccccc2)cc(Br)c1O,train,8,0,1,508680 +neg,NEG-C019120,O=C(O)c1cc(-c2ccccc2)nc2ccccc12,train,5,0,1,116736 +neg,NEG-C019121,O=C(O)c1cc(-c2ccccc2)no1,train,4,0,1,7339 +neg,NEG-C019122,O=C(O)c1cc(-c2ccccc2)ns1,train,5,0,1,7246 +neg,NEG-C019123,O=C(O)c1cc(-c2ccccc2Cl)ncn1,train,4,0,1,448553 +neg,NEG-C019124,O=C(O)c1cc(-c2ccccc2F)n[nH]1,train,8,0,1,6901 +neg,NEG-C019125,O=C(O)c1cc(-c2ccccc2F)no1,train,7,0,1,6545 +neg,NEG-C019127,O=C(O)c1cc(-c2ccccn2)nc2ccc(Br)cc12,train,5,0,1,115526 +neg,NEG-C019128,O=C(O)c1cc(-c2ccccn2)nc2ccccc12,train,5,0,1,81237 +neg,NEG-C019129,O=C(O)c1cc(-c2cccnc2)nc2ccccc12,train,5,0,1,81209 +neg,NEG-C019130,O=C(O)c1cc(-c2ccco2)[nH]n1,train,5,0,1,437664 +neg,NEG-C019132,O=C(O)c1cc(-c2ccncc2)nc2ccccc12,train,5,0,1,81204 +neg,NEG-C019134,O=C(O)c1cc(=O)[nH]c(=O)[nH]1,train,10,0,1,427329 +neg,NEG-C019135,O=C(O)c1cc(=O)c2c(OCC(O)COc3cccc4oc(C(=O)O)cc(=O)c34)cccc2o1,train,13,0,1,347701 +neg,NEG-C019136,O=C(O)c1cc(=O)c2cc(Cl)ccc2o1,train,5,0,1,447391 +neg,NEG-C019137,O=C(O)c1cc(=O)c2ccc(Cl)cc2[nH]1,train,9,0,1,6394 +neg,NEG-C019139,O=C(O)c1cc(=O)c2ccc(F)cc2o1,train,8,0,1,6271 +neg,NEG-C019140,O=C(O)c1cc(=O)c2ccccc2[nH]1,train,14,0,1,7311 +neg,NEG-C019141,O=C(O)c1cc(=O)c2ccccc2o1,train,10,0,1,6593 +neg,NEG-C019142,O=C(O)c1cc(=O)cc(C(=O)O)[nH]1,train,5,0,1,432714 +neg,NEG-C019143,O=C(O)c1cc(=O)cc(C(=O)O)o1,train,5,0,1,432366 +neg,NEG-C019145,O=C(O)c1cc(Br)c(Br)[nH]1,train,5,0,1,427121 +neg,NEG-C019146,O=C(O)c1cc(Br)cc(NCCCn2cccn2)c1,train,8,0,1,40956 +neg,NEG-C019147,O=C(O)c1cc(Br)cc(NCCCn2ccnc2)c1,train,5,0,1,40974 +neg,NEG-C019148,O=C(O)c1cc(Br)nn1-c1ncccc1Cl,train,10,0,2,559381 +neg,NEG-C019149,O=C(O)c1cc(C(=O)O)c(C(=O)N(Cc2cccc(Oc3ccccc3)c2)[C@H]2CCCc3ccccc32)cc1C(=O)O,train,16,0,1,412255 +neg,NEG-C019150,O=C(O)c1cc(C(=O)O)c2c(n1)C(=O)C(=O)c1cc(C(=O)O)[nH]c1-2,train,5,0,1,80075 +neg,NEG-C019151,O=C(O)c1cc(C(F)(F)F)c[nH]c1=O,train,8,0,1,432298 +neg,NEG-C019153,O=C(O)c1cc(C(F)(F)F)no1,train,8,0,1,427087 +neg,NEG-C019155,O=C(O)c1cc(C2CC2)[nH]c(=O)c1,train,5,0,1,446535 +neg,NEG-C019156,O=C(O)c1cc(C2CC2)[nH]n1,train,5,0,1,433744 +neg,NEG-C019157,O=C(O)c1cc(C2CC2)c(Cl)s1,train,4,0,1,558820 +neg,NEG-C019158,O=C(O)c1cc(C2CC2)no1,train,3,0,1,433345 +neg,NEG-C019159,O=C(O)c1cc(C2CCCC2)no1,train,8,0,1,440528 +neg,NEG-C019162,O=C(O)c1cc(CCNC(=O)C2CCSCC2)[nH]n1,train,8,0,1,506047 +neg,NEG-C019163,O=C(O)c1cc(Cc2ccccc2)[nH]n1,train,5,0,1,503566 +neg,NEG-C019165,O=C(O)c1cc(Cl)c(Cl)s1,train,5,0,1,427059 +neg,NEG-C019166,O=C(O)c1cc(Cl)cc(NC(=O)C2CC=CC2)c1,train,6,0,1,37894 +neg,NEG-C019167,O=C(O)c1cc(Cl)cc(S(=O)(=O)N(CC2CCOC2)C2CC2)c1,train,5,0,1,98579 +neg,NEG-C019168,O=C(O)c1cc(Cl)ccc1-n1cncn1,train,8,0,1,559396 +neg,NEG-C019170,O=C(O)c1cc(Cl)ccc1S(=O)(=O)NCCCCN1C(=O)c2cccc3cccc(c23)C1=O,train,5,0,1,348368 +neg,NEG-C019171,O=C(O)c1cc(Cl)cs1,train,5,0,1,427144 +neg,NEG-C019172,O=C(O)c1cc(Cl)nc(Cl)c1,train,4,0,1,429383 +neg,NEG-C019173,O=C(O)c1cc(Cn2cccn2)cs1,train,10,0,1,445514 +neg,NEG-C019174,O=C(O)c1cc(F)c(O)c(Cl)c1,train,5,0,1,432231 +neg,NEG-C019175,O=C(O)c1cc(F)c2nc(N3[C@@H]4CC[C@H]3CC(OCc3c(-c5ccccc5OC(F)(F)F)noc3C3CC3)C4)sc2c1,train,5,0,1,497687 +neg,NEG-C019178,O=C(O)c1cc(F)cc(Cl)c1O,train,8,0,1,432236 +neg,NEG-C019179,O=C(O)c1cc(F)cc(N2CCC(n3cccn3)CC2)c1,train,5,0,1,92836 +neg,NEG-C019183,O=C(O)c1cc(F)cc2c1CN(S(=O)(=O)N1CCc3ccccc3C1)CC2,train,8,0,1,533310 +neg,NEG-C019184,O=C(O)c1cc(F)cc2ccncc12,train,5,0,1,447419 +neg,NEG-C019185,O=C(O)c1cc(F)ccc1-c1ccoc1,train,8,0,1,19688 +neg,NEG-C019186,O=C(O)c1cc(F)ccc1-n1cccn1,train,5,0,1,6875 +neg,NEG-C019187,O=C(O)c1cc(F)ccc1-n1ccnc1,train,5,0,1,6909 +neg,NEG-C019188,O=C(O)c1cc(F)ccc1NS(=O)(=O)c1c[nH]c2ncccc12,train,8,0,1,55536 +neg,NEG-C019189,O=C(O)c1cc(F)cs1,train,5,0,1,427201 +neg,NEG-C019190,O=C(O)c1cc(I)ccc1NC(=O)[C@H](Cc1ccccc1)NCc1ccccc1,train,5,0,1,349885 +neg,NEG-C019191,O=C(O)c1cc(N(Cc2ccccc2O)Cc2cc(O)ccc2O)ccc1O,train,5,0,1,486127 +neg,NEG-C019192,O=C(O)c1cc(N2C(=O)C3C4C=CC(CC4)C3C2=O)ccc1Cl,train,5,0,1,159041 +neg,NEG-C019193,O=C(O)c1cc(N2CCCC2=O)cc(C(F)(F)F)c1,train,8,0,1,21814 +neg,NEG-C019195,O=C(O)c1cc(N2CCCC2=O)ccc1F,train,5,0,1,10490 +neg,NEG-C019196,O=C(O)c1cc(N2CCNC2=O)c(F)cc1F,train,5,0,1,7800 +neg,NEG-C019200,O=C(O)c1cc(N=Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O,train,16,0,1,200848 +neg,NEG-C019201,O=C(O)c1cc(NC(=O)C2CC(F)(F)C2)ccc1O,train,8,0,1,22465 +neg,NEG-C019203,O=C(O)c1cc(NCc2ccc3c(c2)OCO3)ccc1Cl,train,2,0,1,512086 +neg,NEG-C019204,O=C(O)c1cc(Nc2ccc(F)cc2)c2cccc(Cl)c2n1,train,5,0,1,115852 +neg,NEG-C019205,O=C(O)c1cc(Nc2ccccc2C(=O)O)nc(Nc2ccccc2C(=O)O)n1,train,8,0,1,239610 +neg,NEG-C019207,O=C(O)c1cc(O)c(O)c(O)c1,train,23,0,1,433063 +neg,NEG-C019209,O=C(O)c1cc(O)c2c(c1)C(=O)c1cc(O)c(Cl)c(O)c1C2=O,train,5,0,1,460506 +neg,NEG-C019210,O=C(O)c1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O,train,5,0,1,115500 +neg,NEG-C019212,O=C(O)c1cc(O)c2c(c1)C(=O)c1cccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1C2=O,train,8,0,1,305929 +neg,NEG-C019213,O=C(O)c1cc(O)c2c(c1)[C@H]([C@@H]1c3cc(CO)cc(O)c3C(=O)c3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cccc31)c1cccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1C2=O,train,6,0,1,556021 +neg,NEG-C019214,O=C(O)c1cc(O)c2c(c1)[C@H]([C@H]1c3cc(C(=O)O)cc(O)c3C(=O)c3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cccc31)c1cccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1C2=O,train,5,0,1,499651 +neg,NEG-C019215,O=C(O)c1cc(O)c2c(c1)[C@H]([C@H]1c3cc(CO)cc(O)c3C(=O)c3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cccc31)c1cccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1C2=O,train,8,0,1,556013 +neg,NEG-C019217,O=C(O)c1cc(O)c2ccoc2c1,train,3,0,1,559539 +neg,NEG-C019219,O=C(O)c1cc(O)c2sccc2c1,train,5,0,1,444412 +neg,NEG-C019220,O=C(O)c1cc(O)cc(C(F)(F)F)c1,train,8,0,1,436906 +neg,NEG-C019223,O=C(O)c1cc(O)ccc1C(F)(F)F,train,8,0,1,436914 +neg,NEG-C019224,O=C(O)c1cc(O)ccc1O,train,5,0,1,433041 +neg,NEG-C019225,O=C(O)c1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc2c1O,train,1,0,1,468249 +neg,NEG-C019226,O=C(O)c1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,train,5,0,1,46320 +neg,NEG-C019227,O=C(O)c1cc(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc2c1O,train,5,0,1,341628 +neg,NEG-C019230,O=C(O)c1cc(S(=O)(=O)N2CCCC2)cs1,train,16,0,1,440767 +neg,NEG-C019232,O=C(O)c1cc(S(=O)(=O)N2CCCCC2)sc1Cl,train,5,0,1,2452 +neg,NEG-C019233,O=C(O)c1cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)cs1,train,5,0,1,457293 +neg,NEG-C019234,O=C(O)c1cc(S(=O)(=O)N2CCOCC2)cs1,train,8,0,1,440798 +neg,NEG-C019235,O=C(O)c1cc(S(=O)(=O)N2CCc3ccccc32)cs1,train,8,0,1,506906 +neg,NEG-C019236,O=C(O)c1cc(S(=O)(=O)N2Cc3ccccc3C2)cs1,train,5,0,1,506914 +neg,NEG-C019237,O=C(O)c1cc(S(=O)(=O)NC2COc3ccccc32)c[nH]1,train,5,0,1,38712 +neg,NEG-C019239,O=C(O)c1cc(S(=O)(=O)Nc2ccccc2)cs1,train,8,0,1,21403 +neg,NEG-C019240,O=C(O)c1cc(SSc2ccc([N+](=O)[O-])c(C(=O)O)c2)ccc1[N+](=O)[O-],train,5,0,1,80311 +neg,NEG-C019241,O=C(O)c1cc([N+](=O)[O-])ccc1NCCCc1ccccc1,train,8,0,1,127525 +neg,NEG-C019245,O=C(O)c1cc2c(F)c(F)ccc2[nH]1,train,8,0,1,443819 +neg,NEG-C019246,O=C(O)c1cc2c(F)cc(F)cc2[nH]1,train,8,0,1,443827 +neg,NEG-C019247,O=C(O)c1cc2c(F)ccc(F)c2[nH]1,train,8,0,1,443835 +neg,NEG-C019248,O=C(O)c1cc2c(F)cccc2[nH]1,train,8,0,1,444168 +neg,NEG-C019249,O=C(O)c1cc2c(OC(F)F)cccc2[nH]1,train,8,0,1,503307 +neg,NEG-C019250,O=C(O)c1cc2c([nH]1)CCOC2,train,4,0,1,438945 +neg,NEG-C019252,O=C(O)c1cc2c([nH]c1=O)CCCCC2,train,8,0,1,14845 +neg,NEG-C019254,O=C(O)c1cc2c(nc3ccccn32)s1,train,5,0,1,6552 +neg,NEG-C019255,O=C(O)c1cc2cc(Cl)ccc2[nH]1,train,8,0,1,559443 +neg,NEG-C019256,O=C(O)c1cc2cc(Cl)sc2[nH]1,train,5,0,1,432275 +neg,NEG-C019258,O=C(O)c1cc2cc3c(cc2[nH]1)OCCO3,train,5,0,1,21393 +neg,NEG-C019259,O=C(O)c1cc2cc3ccccc3nc2s1,train,5,0,1,34467 +neg,NEG-C019261,O=C(O)c1cc2ccc(Cl)cc2[nH]1,train,5,0,1,559433 +neg,NEG-C019263,O=C(O)c1cc2ccc(OC(F)F)cc2o1,train,8,0,1,6454 +neg,NEG-C019264,O=C(O)c1cc2cccc(F)c2o1,train,5,0,1,443971 +neg,NEG-C019266,O=C(O)c1cc2ccccc2[nH]1,train,13,0,1,444814 +neg,NEG-C019268,O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O,train,43,0,1,347726 +neg,NEG-C019269,O=C(O)c1cc2ccccc2cc1N1C(=O)c2ccccc2C1=O,train,12,0,1,238592 +neg,NEG-C019272,O=C(O)c1cc2ccncc2s1,train,2,0,1,437020 +neg,NEG-C019273,O=C(O)c1cc2ccsc2[nH]1,train,5,0,1,432669 +neg,NEG-C019274,O=C(O)c1cc2ccsc2c(=O)[nH]1,train,5,0,1,437172 +neg,NEG-C019275,O=C(O)c1cc2nc(C(F)F)ccn2n1,train,8,0,1,436798 +neg,NEG-C019276,O=C(O)c1cc2nc(C3CC3)cc(C(F)F)n2n1,train,5,0,1,504944 +neg,NEG-C019277,O=C(O)c1cc2nccc(C(F)(F)F)n2n1,train,3,0,1,436689 +neg,NEG-C019278,O=C(O)c1cc2nccnc2cc1F,train,5,0,1,443938 +neg,NEG-C019279,O=C(O)c1cc2occc2[nH]1,train,3,0,1,432674 +neg,NEG-C019280,O=C(O)c1cc2sccc2[nH]1,train,5,0,1,432664 +neg,NEG-C019281,O=C(O)c1cc2sccc2n1CC(F)(F)F,train,5,0,1,444101 +neg,NEG-C019282,O=C(O)c1ccc(-c2c[nH]c3ncc(-c4ccccc4)cc23)cc1C1CCCC1,train,5,0,1,374413 +neg,NEG-C019283,O=C(O)c1ccc(-c2ccc(/C=C3\SC(=S)N(Cc4ccccc4)C3=O)o2)cc1,train,10,0,1,328198 +neg,NEG-C019284,O=C(O)c1ccc(-c2ccc(C(=O)O)s2)s1,train,5,0,1,6603 +neg,NEG-C019285,O=C(O)c1ccc(-c2ccc(Cl)cc2)[nH]c1=O,train,8,0,1,34574 +neg,NEG-C019287,O=C(O)c1ccc(-c2ccc(O)cc2)s1,train,10,0,1,504910 +neg,NEG-C019288,O=C(O)c1ccc(-c2cccc(Br)c2)cc1,train,8,0,1,453035 +neg,NEG-C019289,O=C(O)c1ccc(-c2cccc(O)c2)cc1,train,1,0,1,36297 +neg,NEG-C019290,O=C(O)c1ccc(-c2ccccc2)[nH]1,train,5,0,1,448715 +neg,NEG-C019291,O=C(O)c1ccc(-c2ccccc2)[nH]c1=O,train,8,0,1,35442 +neg,NEG-C019293,O=C(O)c1ccc(-c2cccnc2)[nH]c1=O,train,8,0,1,20184 +neg,NEG-C019294,O=C(O)c1ccc(-c2ccco2)[nH]1,train,5,0,1,444905 +neg,NEG-C019295,O=C(O)c1ccc(-c2ccco2)[nH]c1=O,train,8,0,1,7502 +neg,NEG-C019296,O=C(O)c1ccc(-c2ccn[nH]2)s1,train,5,0,1,558736 +neg,NEG-C019297,O=C(O)c1ccc(-c2ccncc2)[nH]c1=O,train,5,0,1,20179 +neg,NEG-C019298,O=C(O)c1ccc(-c2ccncc2)c(F)c1,train,5,0,1,34666 +neg,NEG-C019299,O=C(O)c1ccc(-c2cnc3ncc(Cc4ccc5ncccc5c4)n3n2)cc1F,train,8,0,2,327954 +neg,NEG-C019300,O=C(O)c1ccc(-c2cnc[nH]2)cc1,train,5,0,1,8022 +neg,NEG-C019301,O=C(O)c1ccc(-c2cncnc2)cc1F,train,5,0,1,19665 +neg,NEG-C019302,O=C(O)c1ccc(-c2cscn2)nc1,train,5,0,1,444308 +neg,NEG-C019305,O=C(O)c1ccc(-c2nc3cc(Cl)cc(Cl)c3o2)cc1,train,5,0,1,455728 +neg,NEG-C019306,O=C(O)c1ccc(-c2ncn[nH]2)cc1,train,6,0,1,559691 +neg,NEG-C019308,O=C(O)c1ccc(-n2[nH]c3c(cnc4c(F)cccc43)c2=O)cc1,train,8,0,1,155732 +neg,NEG-C019309,O=C(O)c1ccc(-n2cccn2)c(F)c1,train,8,0,1,6888 +neg,NEG-C019310,O=C(O)c1ccc(-n2cccn2)nc1,train,8,0,1,559650 +neg,NEG-C019311,O=C(O)c1ccc(-n2ccnn2)cc1,train,5,0,1,559671 +neg,NEG-C019316,O=C(O)c1ccc(-n2nnnc2SC2CCOC2=O)cc1,train,13,0,1,505186 +neg,NEG-C019317,O=C(O)c1ccc(/C=C/S(=O)(=O)Cc2ccc(Cl)cc2)cc1,train,5,0,1,118858 +neg,NEG-C019318,O=C(O)c1ccc(/C=C2\SC(=S)N(Cc3cccc(C(F)(F)F)c3)C2=O)cc1,train,8,0,1,238711 +neg,NEG-C019320,O=C(O)c1ccc(=O)n(-c2ccc(F)cc2)c1,train,5,0,1,34694 +neg,NEG-C019321,O=C(O)c1ccc(=O)n(-c2ccc(F)cc2)n1,train,5,0,1,448581 +neg,NEG-C019322,O=C(O)c1ccc(=O)n(-c2cccc(Cl)c2)c1,train,8,0,1,34582 +neg,NEG-C019324,O=C(O)c1ccc(=O)n(-c2ccccc2)n1,train,5,0,1,20192 +neg,NEG-C019325,O=C(O)c1ccc(=O)n(-c2ccccc2F)c1,train,5,0,1,34676 +neg,NEG-C019326,O=C(O)c1ccc(=O)n(-c2ccccc2F)n1,train,8,0,1,448573 +neg,NEG-C019327,O=C(O)c1ccc(=O)n(Cc2ccccc2Cl)c1,train,5,0,1,35961 +neg,NEG-C019328,O=C(O)c1ccc(Br)c(O)c1,train,5,0,1,558184 +neg,NEG-C019329,O=C(O)c1ccc(Br)s1,train,10,0,1,427126 +neg,NEG-C019330,O=C(O)c1ccc(C(=O)N2CC3CCCCC3C2)o1,train,8,0,1,70304 +neg,NEG-C019331,O=C(O)c1ccc(C(=O)N2CCC(NC(=O)C3CCCCC3)CC2)c(F)c1,train,8,0,1,294518 +neg,NEG-C019332,O=C(O)c1ccc(C(=O)N2CCCC2CCCO)cc1,train,8,0,1,104764 +neg,NEG-C019333,O=C(O)c1ccc(C(=O)N2CCCc3ccccc32)nc1,train,8,0,1,121021 +neg,NEG-C019334,O=C(O)c1ccc(C(=O)NC(CC(F)(F)F)c2ccccc2)nc1,train,8,0,1,119005 +neg,NEG-C019335,O=C(O)c1ccc(C(=O)NC2CC2)cc1,train,8,0,1,11977 +neg,NEG-C019336,O=C(O)c1ccc(C(=O)NC2CCN(C(=O)CCc3ccccc3)CC2)s1,train,8,0,1,287198 +neg,NEG-C019337,O=C(O)c1ccc(C(=O)NCC2CCCOC2)s1,train,5,0,1,28468 +neg,NEG-C019339,O=C(O)c1ccc(C(=O)N[C@@H](c2ccc(OC(F)(F)F)c(F)c2)c2ncccc2F)nc1,train,8,0,1,536988 +neg,NEG-C019342,O=C(O)c1ccc(C(F)(F)F)[nH]1,train,8,0,1,500957 +neg,NEG-C019343,O=C(O)c1ccc(C(F)(F)F)[nH]c1=O,train,5,0,1,432293 +neg,NEG-C019344,O=C(O)c1ccc(C(F)(F)F)c(O)c1,train,8,0,1,436869 +neg,NEG-C019345,O=C(O)c1ccc(C(F)(F)F)cc1,train,8,0,1,502241 +neg,NEG-C019348,O=C(O)c1ccc(C(F)F)cc1F,train,5,0,1,502254 +neg,NEG-C019349,O=C(O)c1ccc(C(F)F)nc1,train,8,0,1,432394 +neg,NEG-C019350,O=C(O)c1ccc(CC(=O)N2CCC(NC(=O)C3CCCCC3)CC2)cc1,train,8,0,1,488588 +neg,NEG-C019351,O=C(O)c1ccc(CCNC(=O)C2Cc3ccccc32)cc1,train,5,0,1,208154 +neg,NEG-C019352,O=C(O)c1ccc(CCNS(=O)(=O)CC2CCCO2)cc1,train,8,0,1,74809 +neg,NEG-C019353,O=C(O)c1ccc(CN(CC2CC2)C(=O)c2ccc(Oc3ccccc3F)cc2)cc1,train,5,0,1,494659 +neg,NEG-C019354,O=C(O)c1ccc(CN2CCOCC2)c(C(F)(F)F)c1,train,8,0,1,41692 +neg,NEG-C019355,O=C(O)c1ccc(CNC(=O)C2CC2c2ccc(F)cc2)s1,train,5,0,1,515921 +neg,NEG-C019356,O=C(O)c1ccc(CNC(=O)N2CCCC(O)C2)cc1,train,8,0,1,71699 +neg,NEG-C019357,O=C(O)c1ccc(CNCc2ccc(-c3ccccc3F)o2)cc1,train,5,0,1,532794 +neg,NEG-C019359,O=C(O)c1ccc(COC(F)(F)F)cc1,train,5,0,1,444623 +neg,NEG-C019361,O=C(O)c1ccc(CS(=O)(=O)NC2CCS(=O)(=O)C2)cc1,train,8,0,1,28696 +neg,NEG-C019362,O=C(O)c1ccc(CS(=O)(=O)NCCC2CCCO2)cc1,train,5,0,1,74817 +neg,NEG-C019363,O=C(O)c1ccc(CSc2nc(-c3ccccc3)cc(N3CCN(c4ccccc4Cl)CC3)n2)cc1,train,5,0,1,552852 +neg,NEG-C019364,O=C(O)c1ccc(Cl)c(N2CCCC2=O)c1,train,6,0,1,10276 +neg,NEG-C019365,O=C(O)c1ccc(Cl)c(N2CCNC2=O)c1,train,8,0,1,8863 +neg,NEG-C019367,O=C(O)c1ccc(Cl)c2c1OCCO2,train,3,0,1,444514 +neg,NEG-C019368,O=C(O)c1ccc(Cl)c2ncccc12,train,4,0,1,6309 +neg,NEG-C019371,O=C(O)c1ccc(Cl)s1,train,4,0,1,427140 +neg,NEG-C019374,O=C(O)c1ccc(Cn2cc(Cl)cn2)s1,train,5,0,1,559611 +neg,NEG-C019375,O=C(O)c1ccc(Cn2cccn2)o1,train,5,0,1,445647 +neg,NEG-C019376,O=C(O)c1ccc(Cn2cccn2)s1,train,5,0,1,445532 +neg,NEG-C019377,O=C(O)c1ccc(F)c(CNS(=O)(=O)c2ccc(F)cc2F)c1,train,8,0,1,55489 +neg,NEG-C019378,O=C(O)c1ccc(F)c(F)c1Nc1ccc(I)cc1F,train,8,0,1,54060 +neg,NEG-C019379,O=C(O)c1ccc(F)c(NC(=O)[C@@H]2CCCO2)c1,train,5,0,1,449348 +neg,NEG-C019380,O=C(O)c1ccc(F)c2c1CN(C(=O)C1CC=CC1)CC2,train,8,0,1,126835 +neg,NEG-C019381,O=C(O)c1ccc(F)c2ccncc12,train,3,0,1,447401 +neg,NEG-C019385,O=C(O)c1ccc(N2CCC(Oc3ccc(F)cc3)CC2)nc1,train,5,0,1,166836 +neg,NEG-C019387,O=C(O)c1ccc(NC(=O)C2CC2)cc1Cl,train,8,0,1,10284 +neg,NEG-C019388,O=C(O)c1ccc(NC(=O)C2CC2c2ccc3c(c2)OCCO3)cc1,train,8,0,1,244475 +neg,NEG-C019389,O=C(O)c1ccc(NC(=O)C2CC=CC2)cc1Cl,train,8,0,1,37905 +neg,NEG-C019390,O=C(O)c1ccc(NC(=O)C2CCN(C(=O)N3CCCC3)CC2)cc1,train,8,0,1,530989 +neg,NEG-C019391,O=C(O)c1ccc(NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)c2ccccc2)cc1,train,16,0,1,349260 +neg,NEG-C019392,O=C(O)c1ccc(NC(=O)c2cccs2)cc1,train,8,0,1,35558 +neg,NEG-C019393,O=C(O)c1ccc(NCc2cc(Cl)cc(Cl)c2O)cc1O,train,5,0,1,56164 +neg,NEG-C019395,O=C(O)c1ccc(Nc2ccc(C(=O)O)cc2)cc1,train,8,0,1,56900 +neg,NEG-C019396,O=C(O)c1ccc(Nc2ccc(C(F)(F)F)cc2)cc1,train,8,0,1,55440 +neg,NEG-C019398,O=C(O)c1ccc(Nc2nc(Nc3ccc(O)c(C(=O)O)c3)ncc2F)cc1,train,8,0,1,199096 +neg,NEG-C019399,O=C(O)c1ccc(Nc2nc(Nc3cccc(C(=O)O)c3)ncc2F)cc1,train,8,0,1,199083 +neg,NEG-C019400,O=C(O)c1ccc(Nc2nccc(Nc3ccc(O)c(C(=O)O)c3)n2)cc1,train,5,0,1,200819 +neg,NEG-C019402,O=C(O)c1ccc(Nc2nccs2)cc1F,train,8,0,1,7053 +neg,NEG-C019403,O=C(O)c1ccc(O)c(O)c1,train,5,0,1,433023 +neg,NEG-C019406,O=C(O)c1ccc(O)cc1O,train,5,0,1,433010 +neg,NEG-C019407,O=C(O)c1ccc(OC(F)(F)F)c(NS(=O)(=O)N2CCC2)c1,train,5,0,1,11379 +neg,NEG-C019408,O=C(O)c1ccc(OC(F)F)c(F)c1,train,8,0,1,436877 +neg,NEG-C019409,O=C(O)c1ccc(OC2CCOCC2)c(C(F)(F)F)c1,train,8,0,1,40083 +neg,NEG-C019410,O=C(O)c1ccc(OC2OC(CO)C(O)C(O)C2O)cc1,train,5,0,1,46305 +neg,NEG-C019411,O=C(O)c1ccc(OCCCc2ccc(OCCCCOC3CCCCC3)cc2)c(C(=O)N[C@H]2CCC[C@H](C(=O)O)C2)c1,train,4,0,1,498970 +neg,NEG-C019413,O=C(O)c1ccc(OCCNC(=O)C2CCc3ccccc32)cc1,train,16,0,1,250832 +neg,NEG-C019415,O=C(O)c1ccc(OCCn2ccnc2)cc1,train,5,0,1,24482 +neg,NEG-C019416,O=C(O)c1ccc(Oc2ccccc2F)nc1,train,5,0,1,34681 +neg,NEG-C019418,O=C(O)c1ccc(S(=O)(=O)C2CC2)cc1,train,8,0,1,995 +neg,NEG-C019419,O=C(O)c1ccc(S(=O)(=O)C2CCC2)cc1,train,8,0,1,504306 +neg,NEG-C019422,O=C(O)c1ccc(S(=O)(=O)N2CC(=O)N(CC3CC3)C2)cc1Cl,train,5,0,1,63008 +neg,NEG-C019424,O=C(O)c1ccc(S(=O)(=O)N2CCCC2c2ccccc2)s1,train,5,0,1,91764 +neg,NEG-C019425,O=C(O)c1ccc(S(=O)(=O)N2CCCC2c2ccsc2)cc1,train,8,0,1,91756 +neg,NEG-C019426,O=C(O)c1ccc(S(=O)(=O)N2CCCCC2)cc1,train,8,0,1,28562 +neg,NEG-C019427,O=C(O)c1ccc(S(=O)(=O)N2CCOCC2)s1,train,5,0,1,440793 +neg,NEG-C019428,O=C(O)c1ccc(S(=O)(=O)NC2CCC(F)(F)C2)c(Cl)c1,train,8,0,1,449228 +neg,NEG-C019429,O=C(O)c1ccc(S(=O)(=O)NC2CCCCC2)cc1,train,5,0,1,48157 +neg,NEG-C019430,O=C(O)c1ccc(S(=O)(=O)NCC2CCOCC2)cc1,train,8,0,1,48214 +neg,NEG-C019431,O=C(O)c1ccc(S(=O)(=O)NCc2cc3ccccc3[nH]2)c(F)c1,train,5,0,1,119182 +neg,NEG-C019435,O=C(O)c1ccc2[nH]c(=O)[nH]c2c1,train,5,0,1,437659 +neg,NEG-C019437,O=C(O)c1ccc2[nH]ccc2n1,train,5,0,1,437381 +neg,NEG-C019440,O=C(O)c1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21,train,5,0,1,302478 +neg,NEG-C019446,O=C(O)c1ccc2c(c1)nc(NC(=O)c1ccccc1)n2CCCc1ccccc1,train,8,0,1,548611 +neg,NEG-C019448,O=C(O)c1ccc2c(c1O)CCCC2O,train,8,0,1,13782 +neg,NEG-C019449,O=C(O)c1ccc2c3c1cccc3c(=O)n1c3ccccc3nc21,train,5,0,1,477504 +neg,NEG-C019450,O=C(O)c1ccc2cc(-c3ccc(O)c(C45CC6CC(CC(C6)C4)C5)c3)ccc2c1,train,5,0,1,496783 +neg,NEG-C019451,O=C(O)c1ccc2ccccc2c1O,train,5,0,1,20261 +neg,NEG-C019453,O=C(O)c1ccc2ccncc2c1,train,4,0,1,7140 +neg,NEG-C019454,O=C(O)c1ccc2cn[nH]c2c1,train,5,0,1,437394 +neg,NEG-C019457,O=C(O)c1ccc2nc(-c3cc(Cl)cc(Cl)c3)oc2c1,train,22,0,1,455706 +neg,NEG-C019458,O=C(O)c1ccc2nc(-c3ccccc3Br)sc2c1,train,5,0,1,455733 +neg,NEG-C019461,O=C(O)c1ccc2nc(C(F)(F)F)oc2c1,train,5,0,1,443709 +neg,NEG-C019462,O=C(O)c1ccc2nc(C(F)F)[nH]c2c1,train,8,0,1,444030 +neg,NEG-C019464,O=C(O)c1ccc2nc(O)cn2c1,train,4,0,1,437641 +neg,NEG-C019465,O=C(O)c1ccc2nc[nH]c2c1,train,5,0,1,437438 +neg,NEG-C019467,O=C(O)c1ccc2nccn2c1,train,5,0,1,437412 +neg,NEG-C019468,O=C(O)c1ccc2nccnc2c1,train,4,0,1,444234 +neg,NEG-C019469,O=C(O)c1ccc2nnc(C(F)F)n2c1,train,8,0,1,436790 +neg,NEG-C019470,O=C(O)c1ccc2nncn2c1,train,5,0,1,432513 +neg,NEG-C019471,O=C(O)c1ccc2nsnc2c1,train,5,0,1,432330 +neg,NEG-C019472,O=C(O)c1ccc2oc(=O)[nH]c2c1,train,8,0,1,437209 +neg,NEG-C019473,O=C(O)c1ccc[n+]([O-])c1,train,5,0,1,429684 +neg,NEG-C019474,O=C(O)c1cccc(-c2ccc(-c3nc4sc5c(c4c(=O)[nH]3)CCCC5)o2)c1,train,3,0,1,303688 +neg,NEG-C019475,O=C(O)c1cccc(-c2ccc(CNCc3cccnc3)o2)c1,train,4,0,1,204117 +neg,NEG-C019476,O=C(O)c1cccc(-c2cccc(NCCNC[C@H](O)c3cccc(Cl)c3)c2)c1,train,5,0,1,351860 +neg,NEG-C019477,O=C(O)c1cccc(-c2cnco2)c1,train,5,0,1,7348 +neg,NEG-C019478,O=C(O)c1cccc(-n2cc[nH]c2=O)c1,train,5,0,1,8360 +neg,NEG-C019479,O=C(O)c1cccc(-n2cccn2)c1,train,5,0,1,7987 +neg,NEG-C019480,O=C(O)c1cccc(-n2ccnc2)c1,train,5,0,1,7977 +neg,NEG-C019481,O=C(O)c1cccc(-n2ccnn2)c1,train,5,0,1,559658 +neg,NEG-C019482,O=C(O)c1cccc(-n2cncn2)c1,train,5,0,1,559637 +neg,NEG-C019483,O=C(O)c1cccc(C(=O)CCC2OC(n3cnc4c(=O)nc[nH]c43)C(O)C2O)c1,train,8,0,1,247309 +neg,NEG-C019485,O=C(O)c1cccc(C(=O)N2CCCCC2Cc2ccc(F)cc2)n1,train,8,0,1,248733 +neg,NEG-C019486,O=C(O)c1cccc(C(=O)NC2CC2)c1,train,4,0,1,11985 +neg,NEG-C019488,O=C(O)c1cccc(C(=O)NCCC(F)(F)F)n1,train,5,0,1,9000 +neg,NEG-C019489,O=C(O)c1cccc(C(=O)NC[C@]23OCCC[C@H]2C3(F)F)c1,train,8,0,1,456875 +neg,NEG-C019493,O=C(O)c1cccc(CCNS(=O)(=O)N2CCCCC2)c1,train,8,0,1,75441 +neg,NEG-C019494,O=C(O)c1cccc(CCNS(=O)(=O)N2CCOCC2)n1,train,8,0,1,30543 +neg,NEG-C019495,O=C(O)c1cccc(CCNS(=O)(=O)c2ccc3c(c2)CCO3)c1,train,5,0,1,467700 +neg,NEG-C019497,O=C(O)c1cccc(CN2CCCC2=O)c1,train,4,0,1,25828 +neg,NEG-C019498,O=C(O)c1cccc(CN2CCS(=O)(=O)CC2)c1,train,8,0,1,28533 +neg,NEG-C019499,O=C(O)c1cccc(CNC(=O)N2CCOCC2)c1,train,5,0,1,45568 +neg,NEG-C019500,O=C(O)c1cccc(CNC(=O)c2ccc3n[nH]nc3c2)c1,train,5,0,1,84339 +neg,NEG-C019502,O=C(O)c1cccc(CNS(=O)(=O)CC2CCCO2)c1,train,8,0,1,48206 +neg,NEG-C019503,O=C(O)c1cccc(CNS(=O)(=O)c2ccc(C(F)F)cc2)c1,train,8,0,1,456173 +neg,NEG-C019506,O=C(O)c1cccc(CS(=O)(=O)N2CCC(c3ccccc3)C2)c1,train,8,0,1,474001 +neg,NEG-C019507,O=C(O)c1cccc(Cn2ccnn2)c1,train,5,0,1,9251 +neg,NEG-C019508,O=C(O)c1cccc(Cn2cncn2)c1,train,7,0,1,9256 +neg,NEG-C019509,O=C(O)c1cccc(N2CCCC(C(=O)Nc3ccccc3)C2)n1,train,8,0,1,213556 +neg,NEG-C019510,O=C(O)c1cccc(NC(=O)C2CC2)c1,train,5,0,1,12044 +neg,NEG-C019512,O=C(O)c1cccc(NC(=O)N2CCC(Oc3ccccc3Cl)CC2)c1,train,6,0,1,248300 +neg,NEG-C019513,O=C(O)c1cccc(NC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2)C3=O)c1,train,8,0,1,544323 +neg,NEG-C019516,O=C(O)c1cccc(NC(=O)c2cccs2)c1,train,8,0,1,35540 +neg,NEG-C019517,O=C(O)c1cccc(NCc2cccc(NC(=O)C3CCCC3)c2)n1,train,8,0,1,256283 +neg,NEG-C019518,O=C(O)c1cccc(NS(=O)(=O)c2ccc(Oc3ccccc3Cl)cc2)c1,train,8,0,1,239209 +neg,NEG-C019519,O=C(O)c1cccc(Nc2c(-c3cccc(Cl)c3)nc3cnccn23)c1,train,8,0,1,532325 +neg,NEG-C019521,O=C(O)c1cccc(Nc2ccnc(Nc3cccc(C(=O)O)c3)n2)c1,train,5,0,1,200764 +neg,NEG-C019523,O=C(O)c1cccc(Nc2ccncc2)c1,train,5,0,1,505110 +neg,NEG-C019524,O=C(O)c1cccc(Nc2nc(Nc3ccccc3)nc(N3CCCC3)n2)c1,train,5,0,1,283632 +neg,NEG-C019525,O=C(O)c1cccc(Nc2nccc(Nc3ccc(O)c(C(=O)O)c3)n2)c1,train,8,0,1,200824 +neg,NEG-C019526,O=C(O)c1cccc(Nc2ncnc3c2oc2ccccc23)c1,train,13,0,2,156161 +neg,NEG-C019527,O=C(O)c1cccc(O)c1O,train,13,0,1,433033 +neg,NEG-C019530,O=C(O)c1cccc(OC(F)F)n1,train,5,0,1,432407 +neg,NEG-C019531,O=C(O)c1cccc(OCCN2CCOc3ccccc3C2)c1,train,5,0,1,215582 +neg,NEG-C019532,O=C(O)c1cccc(Oc2nccs2)c1,train,5,0,1,7481 +neg,NEG-C019533,O=C(O)c1cccc(S(=O)(=O)C(F)F)c1,train,8,0,1,437300 +neg,NEG-C019534,O=C(O)c1cccc(S(=O)(=O)N2CCCC2)c1,train,8,0,1,15198 +neg,NEG-C019535,O=C(O)c1cccc(S(=O)(=O)N2CCCCC2)c1,train,8,0,1,28578 +neg,NEG-C019536,O=C(O)c1cccc(S(=O)(=O)N2CCCCCC2)c1,train,8,0,1,48172 +neg,NEG-C019539,O=C(O)c1cccc2[nH]c(=O)oc12,train,8,0,1,437233 +neg,NEG-C019540,O=C(O)c1cccc2[nH]cnc12,train,8,0,1,437422 +neg,NEG-C019541,O=C(O)c1cccc2c1N(S(=O)(=O)c1ccccc1Cl)CC2,train,5,0,1,83483 +neg,NEG-C019542,O=C(O)c1cccc2c1OCCN(CCc1cccnc1)C2,train,5,0,1,171497 +neg,NEG-C019544,O=C(O)c1cccc2cn[nH]c12,train,8,0,1,437386 +neg,NEG-C019545,O=C(O)c1cccc2cnccc12,train,4,0,1,7145 +neg,NEG-C019548,O=C(O)c1cccc2oc(=O)[nH]c12,train,8,0,1,437225 +neg,NEG-C019549,O=C(O)c1ccccc1-c1ccccc1C(=O)NC1CC2CCC1O2,train,8,0,1,280985 +neg,NEG-C019550,O=C(O)c1ccccc1-c1cn[nH]c1,train,5,0,1,8007 +neg,NEG-C019551,O=C(O)c1ccccc1-c1ncc[nH]1,train,5,0,1,7982 +neg,NEG-C019552,O=C(O)c1ccccc1-n1ccc(C2CC2)n1,train,5,0,1,38460 +neg,NEG-C019553,O=C(O)c1ccccc1-n1cccn1,train,5,0,1,8027 +neg,NEG-C019554,O=C(O)c1ccccc1-n1ccnn1,train,5,0,1,559681 +neg,NEG-C019558,O=C(O)c1ccccc1C(=O)Nc1ccc(Br)c2cccnc12,train,5,0,1,155872 +neg,NEG-C019560,O=C(O)c1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,train,8,0,1,158073 +neg,NEG-C019562,O=C(O)c1ccccc1C(=O)O,train,5,0,1,437758 +neg,NEG-C019563,O=C(O)c1ccccc1C(=O)OCc1ccccc1,train,8,0,1,84589 +neg,NEG-C019565,O=C(O)c1ccccc1C(=O)c1ccc(O)c(-c2ccccc2)c1,train,21,0,2,274174 +neg,NEG-C019566,O=C(O)c1ccccc1C(=O)c1ccc2c3c(cccc13)CC2,train,8,0,1,274158 +neg,NEG-C019568,O=C(O)c1ccccc1C1CCN(C(=O)NCC2CCCCS2(=O)=O)CC1,train,8,0,1,480812 +neg,NEG-C019570,O=C(O)c1ccccc1Cn1cncn1,train,8,0,1,9291 +neg,NEG-C019571,O=C(O)c1ccccc1N/N=C/c1ccccc1OCc1ccccc1,train,5,0,1,305421 +neg,NEG-C019572,O=C(O)c1ccccc1NC(=O)C1CCCN1C(=O)c1ccc([N+](=O)[O-])cc1,train,5,0,1,243818 +neg,NEG-C019574,O=C(O)c1ccccc1NS(=O)(=O)N1CCCCC1,train,8,0,1,29524 +neg,NEG-C019575,O=C(O)c1ccccc1NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1,train,8,0,1,453043 +neg,NEG-C019576,O=C(O)c1ccccc1Nc1cc(Cl)ccc1C(=O)O,train,8,0,1,508766 +neg,NEG-C019579,O=C(O)c1ccccc1Nc1ccnc(Nc2ccc(N3CCCCC3)cc2)n1,train,5,0,1,336582 +neg,NEG-C019580,O=C(O)c1ccccc1Nc1ccnc(Nc2cccc(O)c2)n1,train,5,0,1,522030 +neg,NEG-C019581,O=C(O)c1ccccc1O,train,23,0,1,432975 +neg,NEG-C019582,O=C(O)c1ccccc1OC(F)(F)F,train,7,0,1,436922 +neg,NEG-C019583,O=C(O)c1ccccc1OC(F)F,train,8,0,1,558716 +neg,NEG-C019584,O=C(O)c1ccccc1OP(=O)(O)O,train,5,0,1,433631 +neg,NEG-C019585,O=C(O)c1ccccc1S(=O)(=O)C(F)F,train,8,0,1,437287 +neg,NEG-C019587,O=C(O)c1ccccc1S(=O)(=O)N1CCCCC1,train,8,0,1,28512 +neg,NEG-C019588,O=C(O)c1ccccc1S(=O)(=O)N1CCN(c2cnccn2)CC1,train,8,0,1,94345 +neg,NEG-C019589,O=C(O)c1ccccc1SCN1C(=O)c2ccccc2C1=O,train,5,0,1,116780 +neg,NEG-C019590,O=C(O)c1cccn(CC(F)(F)F)c1=O,train,5,0,1,437313 +neg,NEG-C019591,O=C(O)c1cccn2cc(C(F)(F)F)nc12,train,8,0,1,443880 +neg,NEG-C019592,O=C(O)c1cccnc1-n1cnc2ccccc21,train,8,0,1,54928 +neg,NEG-C019595,O=C(O)c1cccnc1SCc1ccc(Cl)cc1Cl,train,6,0,1,54654 +neg,NEG-C019596,O=C(O)c1ccn(-c2ccc(C(F)(F)F)cn2)n1,train,5,0,1,6462 +neg,NEG-C019597,O=C(O)c1ccn(C(F)F)n1,train,4,0,1,557153 +neg,NEG-C019598,O=C(O)c1ccn(C2CCCNC2)n1,train,5,0,1,441698 +neg,NEG-C019599,O=C(O)c1ccn(CC(F)F)c(=O)c1,train,8,0,1,558845 +neg,NEG-C019600,O=C(O)c1ccn2cc(C(F)(F)F)nc2c1,train,8,0,1,443856 +neg,NEG-C019601,O=C(O)c1ccn2ccnc2c1,train,5,0,1,437376 +neg,NEG-C019602,O=C(O)c1ccnc(-n2cccn2)c1,train,8,0,1,559642 +neg,NEG-C019603,O=C(O)c1ccnc(-n2cncn2)c1,train,5,0,1,437721 +neg,NEG-C019604,O=C(O)c1ccnc(C2CCCO2)c1,train,5,0,1,1805 +neg,NEG-C019605,O=C(O)c1ccnc(N2CC(O)(c3ccc(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)cc3Cl)C2)c1,train,8,0,1,497258 +neg,NEG-C019607,O=C(O)c1ccnc(NC(=O)C2CC2)c1,train,5,0,1,551 +neg,NEG-C019609,O=C(O)c1ccnc(OC2CCC2)c1,train,5,0,1,1810 +neg,NEG-C019612,O=C(O)c1ccnc2c1CCCC2,train,5,0,1,1626 +neg,NEG-C019613,O=C(O)c1ccnc2ccccc12,train,4,0,1,7231 +neg,NEG-C019614,O=C(O)c1ccnc2ccncc12,train,4,0,1,444224 +neg,NEG-C019615,O=C(O)c1ccnc2ncsc12,train,8,0,1,432335 +neg,NEG-C019616,O=C(O)c1ccncc1,train,3,0,1,429656 +neg,NEG-C019618,O=C(O)c1ccncc1Nc1ccc(I)cc1F,train,5,0,1,34656 +neg,NEG-C019619,O=C(O)c1ccncc1Oc1ccccc1,train,5,0,1,35450 +neg,NEG-C019621,O=C(O)c1ccnn1C(F)F,train,6,0,1,557142 +neg,NEG-C019622,O=C(O)c1ccnn1C1CCCC1,train,5,0,1,440914 +neg,NEG-C019623,O=C(O)c1ccnn1CC1CC1,train,5,0,1,434871 +neg,NEG-C019625,O=C(O)c1cn(-c2ccc(F)cc2)nn1,train,5,0,1,444119 +neg,NEG-C019627,O=C(O)c1cn(C2CC2)nc1C(F)F,train,5,0,1,438263 +neg,NEG-C019632,O=C(O)c1cn(CCNS(=O)(=O)c2ccc(F)c(Cl)c2)nn1,train,5,0,1,10217 +neg,NEG-C019633,O=C(O)c1cn(CCO)nc1C(F)(F)F,train,8,0,1,433206 +neg,NEG-C019634,O=C(O)c1cn(Cc2cccc(F)c2)nn1,train,5,0,1,7869 +neg,NEG-C019635,O=C(O)c1cn([C@@H]2COC[C@@H]2F)nn1,train,3,0,1,501421 +neg,NEG-C019638,O=C(O)c1cn[nH]c1-c1c(F)cccc1F,train,5,0,1,6414 +neg,NEG-C019639,O=C(O)c1cn[nH]c1-c1ccc(Cl)cc1,train,8,0,1,6682 +neg,NEG-C019641,O=C(O)c1cn[nH]c1-c1ccc(F)cc1,train,8,0,1,6919 +neg,NEG-C019643,O=C(O)c1cnc(-c2ccc(F)c(F)c2)s1,train,5,0,1,6192 +neg,NEG-C019644,O=C(O)c1cnc(-c2ccc3c(c2)CCO3)s1,train,5,0,1,35553 +neg,NEG-C019646,O=C(O)c1cnc(-c2ccccc2)o1,train,5,0,1,7306 +neg,NEG-C019647,O=C(O)c1cnc(-c2ccccc2)s1,train,5,0,1,7251 +neg,NEG-C019648,O=C(O)c1cnc(-c2ccccc2Cl)nc1,train,8,0,1,448545 +neg,NEG-C019649,O=C(O)c1cnc(-c2ccccc2F)s1,train,8,0,1,447472 +neg,NEG-C019650,O=C(O)c1cnc(-c2ccoc2)s1,train,5,0,1,437162 +neg,NEG-C019651,O=C(O)c1cnc(C2CCCO2)s1,train,4,0,1,439199 +neg,NEG-C019652,O=C(O)c1cnc(C=Cc2ccc(O)c(F)c2)s1,train,5,0,1,34746 +neg,NEG-C019653,O=C(O)c1cnc(CN(Cc2ccc(F)cc2)Cc2ccc(OCc3ccccc3)cc2)[nH]1,train,5,0,1,384066 +neg,NEG-C019654,O=C(O)c1cnc(Cc2ccc(F)cc2)s1,train,5,0,1,20058 +neg,NEG-C019655,O=C(O)c1cnc(Cc2ccccc2)s1,train,5,0,1,20863 +neg,NEG-C019656,O=C(O)c1cnc(Cc2ccccc2F)s1,train,5,0,1,20063 +neg,NEG-C019657,O=C(O)c1cnc(N2CCN(C(=O)CO)CC2)c(Cl)c1,train,8,0,1,26268 +neg,NEG-C019658,O=C(O)c1cnc2c(F)cccc2c1,train,6,0,1,447411 +neg,NEG-C019659,O=C(O)c1cnc2c(I)c[nH]c2c1,train,5,0,1,436974 +neg,NEG-C019660,O=C(O)c1cnc2c(c1)CCS(=O)(=O)C2,train,5,0,1,446656 +neg,NEG-C019663,O=C(O)c1cnc2ccccc2c1,train,4,0,1,7155 +neg,NEG-C019665,O=C(O)c1cnc2cccnc2c1,train,4,0,1,444228 +neg,NEG-C019667,O=C(O)c1cnc2ccsc2c1,train,5,0,1,437005 +neg,NEG-C019668,O=C(O)c1cnc2cnccc2c1,train,1,0,1,444233 +neg,NEG-C019673,O=C(O)c1cnc2sccc2c1,train,5,0,1,437010 +neg,NEG-C019676,O=C(O)c1cncc(-c2ccc3c(c2)CCO3)c1,train,4,0,1,56816 +neg,NEG-C019677,O=C(O)c1cncc(-n2ccnn2)c1,train,5,0,1,437716 +neg,NEG-C019678,O=C(O)c1cncc(C(=O)N2CCC(COCc3ccccc3)C2)c1,train,8,0,1,252903 +neg,NEG-C019679,O=C(O)c1cncc(C(=O)N[C@@H]2CCCC[C@H]2F)c1,train,5,0,1,43274 +neg,NEG-C019683,O=C(O)c1cncc2sccc12,train,4,0,1,437015 +neg,NEG-C019684,O=C(O)c1cncn1-c1ccc(F)cc1,train,5,0,1,6914 +neg,NEG-C019686,O=C(O)c1cnn(-c2ccc(Cl)cc2)c1,train,5,0,1,6708 +neg,NEG-C019687,O=C(O)c1cnn(-c2ccc(F)cc2)c1,train,5,0,1,6896 +neg,NEG-C019688,O=C(O)c1cnn(-c2ccc(F)cc2)c1C(F)(F)F,train,8,0,1,19495 +neg,NEG-C019689,O=C(O)c1cnn(-c2ccc(F)cc2)n1,train,5,0,1,444129 +neg,NEG-C019690,O=C(O)c1cnn(-c2cccc(Cl)c2)c1,train,5,0,1,6690 +neg,NEG-C019691,O=C(O)c1cnn(-c2cccc(NC(=O)C3CCCOC3)c2)c1C(F)(F)F,train,8,0,1,522520 +neg,NEG-C019692,O=C(O)c1cnn(-c2ccccc2)c1C(F)(F)F,train,13,0,2,504844 +neg,NEG-C019694,O=C(O)c1cnn(-c2ccccc2)c1C1CC1,train,5,0,1,38455 +neg,NEG-C019696,O=C(O)c1cnn(-c2ccccc2F)c1C(F)(F)F,train,5,0,1,19490 +neg,NEG-C019697,O=C(O)c1cnn(-c2ccccn2)c1C(F)(F)F,train,5,0,1,6467 +neg,NEG-C019699,O=C(O)c1cnn(-c2ccncc2)c1C(F)F,train,5,0,1,6806 +neg,NEG-C019700,O=C(O)c1cnn(-c2nc3cc(OC(F)(F)F)c(Cl)cc3[nH]2)c1,train,5,0,1,34291 +neg,NEG-C019701,O=C(O)c1cnn(-c2ncccc2Cl)c1C(F)(F)F,train,5,0,1,6182 +neg,NEG-C019703,O=C(O)c1cnn(C(F)F)c1,train,5,0,1,557148 +neg,NEG-C019705,O=C(O)c1cnn(C2CCS(=O)(=O)C2)c1,train,5,0,1,435165 +neg,NEG-C019706,O=C(O)c1cnn(CCO)c1C(F)(F)F,train,8,0,1,433198 +neg,NEG-C019707,O=C(O)c1cnn(Cc2ccc(Cl)cc2)c1,train,8,0,1,20516 +neg,NEG-C019709,O=C(O)c1cnnc(-c2ccccc2)c1,train,4,0,1,448661 +neg,NEG-C019711,O=C(O)c1cnnn1-c1ccccc1,train,5,0,1,559632 +neg,NEG-C019712,O=C(O)c1cnnn1-c1ccccc1Cl,train,8,0,1,559404 +neg,NEG-C019713,O=C(O)c1cnoc1-c1ccc(Cl)cc1,train,8,0,1,6362 +neg,NEG-C019714,O=C(O)c1cnoc1-c1ccc(F)cc1Cl,train,5,0,1,6187 +neg,NEG-C019716,O=C(O)c1cnoc1-c1ccccc1C(F)(F)F,train,8,0,1,19466 +neg,NEG-C019717,O=C(O)c1cnoc1-c1ccccc1F,train,5,0,1,6531 +neg,NEG-C019718,O=C(O)c1cnoc1C1CC1,train,5,0,1,433362 +neg,NEG-C019719,O=C(O)c1coc(C(=O)Nc2cccc(F)c2)c1,train,8,0,1,34759 +neg,NEG-C019720,O=C(O)c1coc(C(F)(F)F)n1,train,8,0,1,427095 +neg,NEG-C019721,O=C(O)c1coc2cc(F)cc(F)c12,train,5,0,1,443696 +neg,NEG-C019722,O=C(O)c1coc2cc(F)ccc12,train,5,0,1,443984 +neg,NEG-C019723,O=C(O)c1coc2ccc(F)cc12,train,8,0,1,443976 +neg,NEG-C019724,O=C(O)c1coc2cccc(O)c12,train,8,0,1,559531 +neg,NEG-C019728,O=C(O)c1csc(C(F)(F)F)n1,train,8,0,1,427064 +neg,NEG-C019729,O=C(O)c1csc(CCNC(=O)C2CC=CCC2)n1,train,8,0,1,451888 +neg,NEG-C019730,O=C(O)c1csc(CCNC(=O)C2CCCCO2)n1,train,5,0,1,29540 +neg,NEG-C019734,O=C(O)c1csc(CO)n1,train,5,0,1,427555 +neg,NEG-C019736,O=C(O)c1csc(Nc2ccccn2)n1,train,5,0,1,444749 +neg,NEG-C019737,O=C(O)c1csc2cncn12,train,5,0,1,429492 +neg,NEG-C019738,O=C(O)c1csc2ncc(Cl)cc12,train,5,0,1,502188 +neg,NEG-C019740,O=C(O)c1n[nH]c(C2CC2)c1Cl,train,7,0,1,433130 +neg,NEG-C019741,O=C(O)c1n[nH]c2c1CCCC2,train,8,0,1,434842 +neg,NEG-C019742,O=C(O)c1n[nH]c2c1CCCCC2,train,5,0,1,440909 +neg,NEG-C019744,O=C(O)c1n[nH]c2ccccc12,train,8,0,1,437399 +neg,NEG-C019745,O=C(O)c1n[nH]ccc1=O,train,8,0,1,427300 +neg,NEG-C019747,O=C(O)c1nc(N2CCCC2)ncc1Cl,train,4,0,1,439304 +neg,NEG-C019748,O=C(O)c1nc[nH]c1C(F)(F)F,train,5,0,1,427169 +neg,NEG-C019749,O=C(O)c1ncc(C(F)(F)F)cc1Cl,train,6,0,1,432220 +neg,NEG-C019750,O=C(O)c1ncc2cc(Cl)c(F)cc2n1,train,5,0,1,443686 +neg,NEG-C019752,O=C(O)c1nccc(C(F)(F)F)n1,train,8,0,1,429392 +neg,NEG-C019753,O=C(O)c1ncccc1C(=O)N1CCN(c2ccccc2F)CC1,train,5,0,1,164180 +neg,NEG-C019754,O=C(O)c1ncccc1O,train,10,0,1,429679 +neg,NEG-C019756,O=C(O)c1ncnc2[nH]ccc12,train,3,0,1,432523 +neg,NEG-C019760,O=C(O)c1ncoc1C1CCCN(C(=O)C2CC2)C1,train,5,0,1,45592 +neg,NEG-C019764,O=C(O)c1nn(-c2ccc(F)cc2F)cc1O,train,8,0,1,6441 +neg,NEG-C019765,O=C(O)c1nn(-c2cccc(F)c2)cc1O,train,8,0,1,7077 +neg,NEG-C019766,O=C(O)c1nn(-c2ccccc2)cc1O,train,6,0,1,8398 +neg,NEG-C019767,O=C(O)c1nn(-c2ccccc2F)cc1O,train,8,0,1,7069 +neg,NEG-C019768,O=C(O)c1nn(C(F)F)cc1Cl,train,4,0,1,427136 +neg,NEG-C019769,O=C(O)c1nn(Cn2cccn2)cc1Cl,train,3,0,1,437851 +neg,NEG-C019770,O=C(O)c1nnc2c(C(F)(F)F)cccn12,train,5,0,1,436684 +neg,NEG-C019771,O=C(O)c1nnc2ccccc2n1,train,4,0,1,436986 +neg,NEG-C019773,O=C(O)c1nnn(-c2ccc(C(F)(F)F)cc2)c1C(F)(F)F,train,5,0,1,19410 +neg,NEG-C019774,O=C(O)c1nnn(-c2ccc(Cl)cc2)c1-c1ccncc1,train,3,0,1,80603 +neg,NEG-C019775,O=C(O)c1nnn(-c2ccc(F)cc2)c1C(F)(F)F,train,5,0,1,6266 +neg,NEG-C019776,O=C(O)c1nnn(-c2cccc(F)c2)c1C(F)(F)F,train,5,0,1,6256 +neg,NEG-C019777,O=C(O)c1nnn(-c2ccccc2)c1C(F)(F)F,train,5,0,1,6472 +neg,NEG-C019778,O=C(O)c1nnn(-c2ccccc2)c1C(F)F,train,5,0,1,6811 +neg,NEG-C019779,O=C(O)c1nnn(-c2ccccc2F)c1C(F)(F)F,train,5,0,1,6261 +neg,NEG-C019780,O=C(O)c1nnn(C2CC2)c1C(F)F,train,5,0,1,433148 +neg,NEG-C019781,O=C(O)c1nsc2c(Cl)cccc12,train,4,0,1,502180 +neg,NEG-C019782,O=C(O)c1oc(-c2ccccc2)nc1C(F)F,train,8,0,1,19614 +neg,NEG-C019783,O=C(O)c1oc(C2CC2)nc1C(F)(F)F,train,5,0,1,437308 +neg,NEG-C019784,O=C(O)c1oc(C2CC2)nc1C(F)F,train,8,0,1,558837 +neg,NEG-C019786,O=C(O)c1oc2ccccc2c1Cl,train,6,0,1,443808 +neg,NEG-C019787,O=C(O)c1oc2ccccc2c1Cn1cccn1,train,8,0,1,450990 +neg,NEG-C019790,O=C(O)c1ocnc1-c1ccccc1,train,5,0,1,7343 +neg,NEG-C019791,O=C(O)c1ocnc1C(F)(F)F,train,5,0,1,427082 +neg,NEG-C019796,O=C(O)c1sc(-c2ccccc2)nc1C(F)F,train,5,0,1,19593 +neg,NEG-C019798,O=C(O)c1sc(C2CC2)nc1C(F)(F)F,train,5,0,1,558731 +neg,NEG-C019800,O=C(O)c1sc2ccsc2c1CNC(=O)C1CCCCO1,train,5,0,1,64962 +neg,NEG-C019804,O=C(O)c1scnc1C1CC1,train,5,0,1,433275 +neg,NEG-C019805,O=C(O)c1scnc1C1CCCC1,train,5,0,1,440442 +neg,NEG-C019806,O=C(O)c1snnc1C1CC1,train,3,0,1,429832 +neg,NEG-C019808,O=C(OC1C=C(CO)C2C(OC3OC(CO)C(O)C(O)C3O)OC=CC12)c1ccc(O)cc1,train,8,0,1,341526 +neg,NEG-C019810,O=C(OC1CCN(c2ccccc2Cl)C1=O)c1n[nH]c(=O)c2ccccc12,train,5,0,1,239172 +neg,NEG-C019811,O=C(OC1C[C@@H]2CC3C[C@H](C1)N2CC3=O)c1c[nH]c2ccccc12,train,21,0,1,252583 +neg,NEG-C019812,O=C(OC1Cc2c(O)cc(O)cc2OC1c1cc(=O)c(O)c2c(O)c(O)cc(C3Oc4cc(O)cc(O)c4CC3OC(=O)c3cc(O)c(O)c(O)c3)c2c1)c1cc(O)c(O)c(O)c1,train,8,0,1,556384 +neg,NEG-C019814,O=C(OCC1=C[C@@H](O)[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12)c1ccc(O)cc1,train,5,0,1,341539 +neg,NEG-C019819,O=C(OCC1OC(Oc2ccc(O)cc2COC(=O)C2(O)C(O)CCC(O)C2O)C(O)C(O)C1O)c1ccccc1,train,5,0,1,394763 +neg,NEG-C019821,O=C(OC[C@@H]1OC(O)[C@](O)(COC(=O)c2cc(O)c(O)c(O)c2)[C@H]1O)c1cc(O)c(O)c(O)c1,train,8,0,1,283831 +neg,NEG-C019824,O=C(OC[C@H]1OC[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1,train,8,0,1,538550 +neg,NEG-C019827,O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1,train,5,0,1,554964 +neg,NEG-C019829,O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1,train,4,0,1,554955 +neg,NEG-C019830,O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1O)c1cc(O)c(O)c(O)c1,train,5,0,1,554959 +neg,NEG-C019835,O=C(OC[C@H]1O[C@@H](Oc2cc(O)c(C(=O)CCc3ccc(O)cc3)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1,train,4,0,1,398493 +neg,NEG-C019836,O=C(OC[C@H]1O[C@@H](Oc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O)c1ccc(O)cc1,train,5,0,1,254655 +neg,NEG-C019837,O=C(OC[C@H]1O[C@@H](Oc2ccc(O)cc2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@@H]1O)c1ccc(O)cc1,train,5,0,1,384392 +neg,NEG-C019838,O=C(OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O)c1ccccc1,train,5,0,1,269719 +neg,NEG-C019839,O=C(OCc1ccc(Cl)cc1)c1cc(=O)[nH]c2ccccc12,train,5,0,1,156593 +neg,NEG-C019840,O=C(OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c1)c1ccc(O)c(O)c1,train,5,0,1,483555 +neg,NEG-C019842,O=C(OCc1ccccc1)N1CCN(C(c2ccccc2)c2nn[nH]n2)CC1,train,8,0,1,288182 +neg,NEG-C019843,O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(=O)c(O)c2c(O)c(O)cc([C@H]3Oc4cc(O)cc(O)c4C[C@H]3O)c2c1)c1cc(O)c(O)c(O)c1,train,6,0,1,415705 +neg,NEG-C019845,O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1)c1cc(O)c(O)c(O)c1,train,13,0,1,329642 +neg,NEG-C019846,O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@H]1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1,train,5,0,1,329691 +neg,NEG-C019847,O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@H]1c1ccc(O)c(O)c1)c1cc(O)c(O)c(O)c1,train,8,0,1,329629 +neg,NEG-C019848,O=C(O[C@@H]1OC2COC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)O[C@H]([C@H]1O)[C@@H]2O)c1cc(O)c(O)c(O)c1,train,5,0,1,390909 +neg,NEG-C019849,O=C(O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)O[C@H]([C@H]1O)[C@@H]2O)c1cc(O)c(O)c(O)c1,train,5,0,1,390904 +neg,NEG-C019850,O=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1c(O)cc(O)cc1/C=C/c1ccccc1,train,5,0,1,314852 +neg,NEG-C019851,O=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1,train,8,0,1,391210 +neg,NEG-C019853,O=C(O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1c1c(O)cc(O)c(C(=O)c2ccc(O)cc2)c1O)c1ccc(O)cc1,train,7,0,1,384375 +neg,NEG-C019855,O=C(O[C@H](Cc1ccc(O)c(O)c1)C(=O)O)C1=Cc2cc(O)c(O)cc2[C@@H](c2ccc(O)c(O)c2)[C@@H]1C(=O)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O,train,8,0,1,415752 +neg,NEG-C019858,O=C(O[C@H]1[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@@]2(CO)O[C@@H]12)c1ccc(O)cc1,train,5,0,1,546067 +neg,NEG-C019859,O=C(O[C@H]1[C@@H]2C[C@@H]3OC[C@](O)([C@@H]1Cl)[C@H]2C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O3)c1ccc(O)c(O)c1,train,5,0,1,490744 +neg,NEG-C019860,O=C(O[C@H]1[C@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)O[C@H](CO)[C@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1,train,13,0,1,397813 +neg,NEG-C019861,O=C(O[C@H]1[C@H](Oc2ccc(O)cc2CO)O[C@H](CO)[C@@H](O)[C@@H]1O)c1ccccc1,train,5,0,1,288546 +neg,NEG-C019862,O=C(Oc1cc(O)c2c(c1)O[C@@H](c1ccc(O)c(O)c1)[C@H](O)C2)c1cc(O)c(O)c(O)c1,train,8,0,1,329665 +neg,NEG-C019863,O=C(Oc1cc([C@H]2Oc3cc(O)cc(O)c3C[C@H]2O)cc2c([C@H]3Oc4cc(O)cc(O)c4C[C@H]3O)cc(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2c1=O)c1cc(O)c(O)c(O)c1,train,8,0,1,556392 +neg,NEG-C019864,O=C(Oc1ccc(NC2=NS(=O)(=O)c3ccccc32)cc1)c1cccnc1,train,8,0,1,238985 +neg,NEG-C019866,O=C(Oc1cccc(F)c1OC(=O)c1cccc(O)c1)c1cccc(O)c1,train,8,0,1,273778 +neg,NEG-C019868,O=C(Oc1ccccc1)c1cc2c(ccc3ccccc32)oc1=O,train,5,0,1,273580 +neg,NEG-C019869,O=C(Oc1ccccc1C(=O)O)c1ccccc1O,train,5,0,1,55824 +neg,NEG-C019870,O=C([C@@H](Cc1cccc(C(F)(F)F)c1)NS(=O)(=O)c1cc(F)c2c(c1)CCNC2)N1CCCC1,train,5,0,1,354529 +neg,NEG-C019871,O=C([C@@H]1CCCN(c2ccc3[nH]c(C4(n5cc(Cl)cn5)CC4)nc3n2)C1)N1CCCC1,train,5,0,1,545644 +neg,NEG-C019875,O=C(c1[nH]nc2nc[nH]c(=O)c12)N(Cc1ccccc1F)C1CC1,train,8,0,1,120818 +neg,NEG-C019878,O=C(c1c(O)cc(O)cc1O)C(c1coc2cc(O)cc(O)c2c1=O)C(c1ccc(O)cc1)c1ccc(O)cc1,train,5,0,1,405003 +neg,NEG-C019879,O=C(c1c[nH]c(=O)c2ccccc12)N1CCC2(C1)C(=O)Nc1ccccc12,train,8,0,1,304281 +neg,NEG-C019880,O=C(c1c[nH]c(=O)n(Cc2ccccc2F)c1=O)N1CCN(c2ccccc2Cl)CC1,train,8,0,1,544737 +neg,NEG-C019881,O=C(c1c[nH]c2cc([N+](=O)[O-])ccc12)N1CCc2nc[nH]c2C1,train,8,0,1,86212 +neg,NEG-C019882,O=C(c1c[nH]c2ccc(Br)cc12)C1CCCN1C(=O)OCc1ccccc1,train,6,0,1,306152 +neg,NEG-C019883,O=C(c1c[nH]c2ccc(Br)cc12)[C@@H]1CCCN1C(=O)OCc1ccccc1,train,4,0,1,306141 +neg,NEG-C019885,O=C(c1c[nH]c2cccnc12)N1CCCC1C1CCC1,train,5,0,1,137618 +neg,NEG-C019886,O=C(c1c[nH]c2ncccc12)N1CCN(C2CCCCC2)CC1,train,5,0,1,476157 +neg,NEG-C019888,O=C(c1cc(-c2ccc(Cl)cc2)n[nH]1)N1CCCC(c2nnc3ccccn23)C1,train,8,0,1,306474 +neg,NEG-C019889,O=C(c1cc(-c2ccc(F)cc2)c[nH]1)N1CC(S(=O)(=O)Cc2ccco2)C1,train,8,0,1,243525 +neg,NEG-C019890,O=C(c1cc(-c2ccccc2)n[nH]1)N1CCc2nc3cc[nH]n3c(=O)c2C1,train,8,0,1,242228 +neg,NEG-C019892,O=C(c1cc(-c2cccs2)[nH]n1)N1CCCN(C2CCN(Cc3ccccc3)C2=O)CC1,train,6,0,1,368276 +neg,NEG-C019894,O=C(c1cc(=O)[nH]c(C2CC2)n1)N1CCC(N2CCOC2=O)CC1,train,6,0,1,144120 +neg,NEG-C019895,O=C(c1cc(=O)[nH]c(C2CC2)n1)N1CCCc2ncccc21,train,5,0,1,127873 +neg,NEG-C019896,O=C(c1cc(=O)[nH]c(C2CC2)n1)N1C[C@H]2COC[C@@]2(C(=O)N2CCCC2)C1,train,6,0,1,265593 +neg,NEG-C019898,O=C(c1cc(=O)c2ccccc2[nH]1)N1CCN(c2cccc(C(F)(F)F)c2)CC1,train,3,0,1,305042 +neg,NEG-C019899,O=C(c1cc(=O)n2[nH]cnc2n1)N1CCC(Cc2ccccc2)C1,train,6,0,1,168692 +neg,NEG-C019901,O=C(c1cc(C2CC2)[nH]n1)N1CCN(c2ccc(Cl)cc2)CC1,train,5,0,1,468443 +neg,NEG-C019902,O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(C(=O)C2CC2)CC1,train,16,0,1,364537 +neg,NEG-C019904,O=C(c1cc(Cl)c(Cl)[nH]1)c1c(O)cccc1O,train,8,0,1,19544 +neg,NEG-C019905,O=C(c1cc(Cl)c(O)c(Cl)c1)N1CS(=O)(=O)c2ccccc21,train,8,0,1,511920 +neg,NEG-C019906,O=C(c1cc(Cn2c(=O)[nH]c(=O)c3c(F)cccc32)ccc1F)N1CCN(c2ncccn2)CC1,train,3,0,1,493485 +neg,NEG-C019907,O=C(c1cc(F)ccc1Cl)N1CCc2nc3cc[nH]n3c(=O)c2C1,train,5,0,1,116932 +neg,NEG-C019908,O=C(c1cc(F)ccc1F)N1CCC2(C1)Nc1cccnc1N=C2NCc1ccccc1,train,8,0,1,362733 +neg,NEG-C019909,O=C(c1cc(O)ccc1C(F)(F)F)N1CCN(C2CC2)C(=O)C1,train,8,0,1,456893 +neg,NEG-C019910,O=C(c1cc(S(=O)(=O)N2CCCC2Cc2ccccc2Cl)c[nH]1)N1CCCC1,train,8,0,1,291622 +neg,NEG-C019911,O=C(c1cc(S(=O)(=O)Nc2ccccc2F)c(F)cc1Cl)N1CCN2CCC[C@@H]2C1,train,3,0,1,281258 +neg,NEG-C019912,O=C(c1cc2c(=O)nc[nH]c2cn1)N1CCN(C2CC2)C(=O)C1,train,7,0,1,512982 +neg,NEG-C019913,O=C(c1cc2c(s1)CCCC2)N1C[C@@H]2C[C@H]1C[C@@H]2NS(=O)(=O)c1cccs1,train,5,0,1,259235 +neg,NEG-C019914,O=C(c1cc2cc(Cl)ccc2[nH]1)N1CCCCC1c1ncc[nH]1,train,8,0,1,467417 +neg,NEG-C019915,O=C(c1cc2cc(F)ccc2[nH]1)N1CCCC(Cn2ccnn2)C1,train,8,0,1,171155 +neg,NEG-C019916,O=C(c1cc2ccc(Cl)cc2[nH]1)N1CC(C2CCOC2)C1,train,4,0,1,129488 +neg,NEG-C019917,O=C(c1cc2cccc(C(F)(F)F)c2[nH]c1=O)N1CCS(=O)(=O)CC1,train,8,0,1,85686 +neg,NEG-C019918,O=C(c1cc2ccccc2[nH]1)N1CC(Cn2cc(Cl)cn2)C1,train,8,0,1,122681 +neg,NEG-C019920,O=C(c1cc2ccccc2[nH]1)N1CCN(c2ccc(=O)n(-c3ccc(Cl)cc3)n2)CC1,train,5,0,1,348887 +neg,NEG-C019921,O=C(c1cc2ccccc2oc1=O)c1coc2c1cc(O)c1ccccc12,train,8,0,1,327898 +neg,NEG-C019922,O=C(c1cc2ccncc2c(=O)[nH]1)N1CCC2(CC1)CC2(F)F,train,5,0,1,461737 +neg,NEG-C019923,O=C(c1cc2n(n1)C(C(F)(F)F)CC(c1ccc(Br)cc1)N2)N1CCCCC1,train,5,0,1,251184 +neg,NEG-C019925,O=C(c1cc[nH]c(=O)c1)N1CCC(Cc2ccc(F)cc2)C1,train,5,0,1,166726 +neg,NEG-C019926,O=C(c1ccc(-c2ccccc2)[nH]1)N1CCC(Cc2ncc[nH]2)CC1,train,8,0,1,539337 +neg,NEG-C019927,O=C(c1ccc(-c2ccccc2)cc1)N1CC(c2nc(C3CC3)no2)C1,train,4,0,1,306966 +neg,NEG-C019928,O=C(c1ccc(-c2n[nH]c(C3CC3)n2)cc1)N1CCOCC1CCO,train,7,0,1,225667 +neg,NEG-C019929,O=C(c1ccc(-c2ncn[nH]2)cc1)N1CCOC(C(F)F)C1,train,6,0,1,60749 +neg,NEG-C019930,O=C(c1ccc(-n2cccc2)cc1)N1CC(N2C(=O)CNC2=O)C1,train,5,0,1,165162 +neg,NEG-C019931,O=C(c1ccc(=O)[nH]c1)N1CCN(C(=O)C2CC2C2CCCCC2)CC1,train,4,0,1,297935 +neg,NEG-C019932,O=C(c1ccc(=O)[nH]c1)N1CCN2C(=O)NCC2C1,train,8,0,1,27021 +neg,NEG-C019934,O=C(c1ccc(Br)cc1)c1coc2ccc(O)cc12,train,3,0,1,115547 +neg,NEG-C019936,O=C(c1ccc(C(F)(F)F)s1)N1CCC2(C1)Nc1cccnc1N=C2NC1CCCC1,train,8,0,1,312613 +neg,NEG-C019937,O=C(c1ccc(C2CC2)[nH]c1=O)N1CCCCCC1c1ccncc1,train,5,0,1,289390 +neg,NEG-C019938,O=C(c1ccc(C2CC2)[nH]c1=O)N1CCCc2cc(F)ccc21,train,5,0,1,472339 +neg,NEG-C019939,O=C(c1ccc(Cc2ccccc2)[nH]1)N1CCCCC1c1ncc[nH]1,train,8,0,1,539304 +neg,NEG-C019941,O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)(C2CCCCN2)C1,train,14,0,1,310418 +neg,NEG-C019943,O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1,train,20,0,1,333681 +neg,NEG-C019944,O=C(c1ccc(I)cc1)c1c[nH]cc1-c1ccccc1,train,13,0,1,156829 +neg,NEG-C019945,O=C(c1ccc(NC(=S)Nc2ccccc2)cc1)N1CCCC1,train,5,0,1,214133 +neg,NEG-C019946,O=C(c1ccc(NC2=NC3CS(=O)(=O)CC3S2)cc1)N1CCN(c2ccccn2)CC1,train,8,0,1,316190 +neg,NEG-C019947,O=C(c1ccc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)N1CCCCCC1,train,4,0,1,538774 +neg,NEG-C019948,O=C(c1ccc(O)c(Cl)c1)N1CCC(C2CCOCC2)CC1,train,5,0,1,186008 +neg,NEG-C019950,O=C(c1ccc(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O)C(O)Cc1ccc(O)cc1,train,5,0,1,319011 +neg,NEG-C019951,O=C(c1ccc(O)cc1)c1c(O)cc(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O,train,5,0,1,254498 +neg,NEG-C019952,O=C(c1ccc(O)cc1)c1c(O)cc(O)cc1O,train,8,0,1,506665 +neg,NEG-C019953,O=C(c1ccc(O)cc1O)N1CCCCC1Cc1ccccc1,train,5,0,1,534501 +neg,NEG-C019954,O=C(c1ccc(OC(F)(F)F)cc1)N1C[C@H]2C[C@@H]1CC2NS(=O)(=O)c1cccs1,train,6,0,1,206177 +neg,NEG-C019955,O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12,train,15,0,1,398315 +neg,NEG-C019956,O=C(c1ccc(Oc2ccccc2)cc1Cl)c1c[nH]c2ncnc(N[C@@H]3CC[C@@H](CO)OC3)c12,train,8,0,1,374847 +neg,NEG-C019957,O=C(c1ccc2[nH]c(=O)[nH]c2n1)N1Cc2ccccc2-c2ccccc2C1,train,8,0,1,303745 +neg,NEG-C019958,O=C(c1ccc2[nH]cnc2n1)N1CCOC(c2ccc(Br)cc2)C1,train,8,0,1,160957 +neg,NEG-C019959,O=C(c1ccc2c(=O)[nH]cnc2c1)N1CCC(C(F)F)CC1,train,5,0,1,89631 +neg,NEG-C019960,O=C(c1ccc2c(c1)CCCC2)N1CCCCC1c1nc(=O)[nH][nH]1,train,7,0,1,225086 +neg,NEG-C019961,O=C(c1ccc2c(c1)OCCO2)N1CCC(C(=O)O)(C(F)(F)F)C1,train,5,0,1,87614 +neg,NEG-C019963,O=C(c1ccc2c(c1)OCO2)N1CCc2nc3cc[nH]n3c(=O)c2C1,train,5,0,1,160110 +neg,NEG-C019964,O=C(c1ccc2c(c1)OCO2)N1C[C@H]2C[C@@H]1CC2NS(=O)(=O)c1cccs1,train,6,0,1,472802 +neg,NEG-C019965,O=C(c1ccc2cc[nH]c2c1)N1CCc2c([nH]c(-c3ccc(F)cc3)nc2=O)C1,train,8,0,1,328690 +neg,NEG-C019969,O=C(c1ccc2nc[nH]c2c1)N1CCC(Cn2nc3c(cc2=O)CCC3)CC1,train,6,0,1,542505 +neg,NEG-C019970,O=C(c1ccc2nc[nH]c2c1)N1CCN(c2nc(-c3ccccn3)nc3c2CCC3)CC1,train,5,0,1,365018 +neg,NEG-C019973,O=C(c1ccc[nH]c1=O)N1CCCC(c2ccn[nH]2)C1,train,5,0,1,510037 +neg,NEG-C019976,O=C(c1cccc(Nc2c(-c3ccccc3)nc3cnccn23)c1)N1CCOCC1,train,4,0,1,350106 +neg,NEG-C019977,O=C(c1cccc(O)c1)c1c(O)cc(O)cc1O,train,5,0,1,506652 +neg,NEG-C019978,O=C(c1cccc(OC(F)(F)F)c1)N1CCc2nc3cc[nH]n3c(=O)c2C1,train,8,0,1,157839 +neg,NEG-C019980,O=C(c1cccc2[nH]cnc12)N1CCOCC2(CCCC2)C1,train,8,0,1,182929 +neg,NEG-C019981,O=C(c1ccccc1)N1CC(O)N(c2ccc(Cl)cc2)C1=S,train,5,0,1,118526 +neg,NEG-C019982,O=C(c1ccccc1)N1CCC(c2n[nH]c(=O)o2)CC1,train,1,0,1,454127 +neg,NEG-C019984,O=C(c1ccccc1)N1CCCc2ccc(NS(=O)(=O)C3CCCCC3)cc21,train,6,0,1,340891 +neg,NEG-C019985,O=C(c1ccccc1)N1N=C(c2cccc(Br)c2)CC1(O)C(F)(F)F,train,5,0,1,156307 +neg,NEG-C019987,O=C(c1ccccc1)c1c(O)cc(O)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,train,5,0,1,254660 +neg,NEG-C019988,O=C(c1ccccc1)c1ccc2n1CC[C@@H]2C(=O)O,train,3,0,1,86383 +neg,NEG-C019990,O=C(c1ccccc1)c1ccc2nc(NC(=O)c3csc(C4CCN(c5ncnc6ccsc56)CC4)n3)[nH]c2c1,train,8,0,1,401608 +neg,NEG-C019991,O=C(c1ccccc1-n1cccc1)N1N=C(C(F)F)CC1(O)C(F)F,train,8,0,1,119129 +neg,NEG-C019992,O=C(c1ccccc1Cl)N1CCC(Nc2ccncn2)CC1,train,4,0,1,129755 +neg,NEG-C019993,O=C(c1ccccc1Cl)N1CCC2(CC1)Nc1cccnc1N=C2NC1CCCC1,train,5,0,1,547279 +neg,NEG-C019995,O=C(c1ccccc1O)N1N=C(c2ccc(Cl)cc2)CC1(O)C(F)(F)F,train,8,0,1,521526 +neg,NEG-C019996,O=C(c1ccccc1O)c1[nH]c(Cl)c(Cl)c1-n1c(C(=O)c2ccccc2O)cc(Cl)c1Cl,train,8,0,1,327884 +neg,NEG-C019997,O=C(c1ccco1)N1CCN(c2ncncc2-c2nc(-c3ccccc3F)no2)CC1,train,5,0,1,304234 +neg,NEG-C019999,O=C(c1cccs1)N1CCCC(c2n[nH]c(C3CC3)n2)C1,train,13,0,1,101148 +neg,NEG-C020001,O=C(c1ccnc2nc(CC3CC3)[nH]c12)N1CCOCC12CCC2,train,8,0,1,225078 +neg,NEG-C020003,O=C(c1ccncc1)N(NC(=O)C(O)(c1ccccc1)c1ccccc1)c1ccccc1,train,8,0,1,383480 +neg,NEG-C020004,O=C(c1ccncc1)N1CCC(CNS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1,train,8,0,1,533886 +neg,NEG-C020006,O=C(c1ccoc1)N1CCCC(c2cc(-c3ccc(F)cc3)n[nH]2)C1,train,8,0,1,245666 +neg,NEG-C020007,O=C(c1ccoc1)N1CCN(C(=O)c2cc(=O)[nH]c(C3CC3)n2)CC1,train,8,0,1,172687 +neg,NEG-C020008,O=C(c1cn(-c2cc(Nc3ccccc3)ncn2)cn1)N1CCN(c2ncccn2)CC1,train,5,0,1,544999 +neg,NEG-C020009,O=C(c1cn[nH]c1)N1CCC(S(=O)(=O)N2CCCCC2)CC1,train,8,0,1,78297 +neg,NEG-C020012,O=C(c1cnc(C(=O)c2c[nH]c3cc(O)ccc23)[nH]1)c1c[nH]c2ccccc12,train,8,0,1,302656 +neg,NEG-C020013,O=C(c1cnc(C2CC2)[nH]c1=O)N1C2CCC1CC(CC(F)F)C2,train,6,0,1,182377 +neg,NEG-C020014,O=C(c1cnc2[nH]c(=O)[nH]c(=O)c2c1)N1Cc2ccccc2C(c2ccccc2)C1,train,5,0,1,348242 +neg,NEG-C020016,O=C(c1cncc(Br)c1)N1CCN(C(=O)c2cc(-c3ccncc3)n[nH]2)CC1,train,5,0,1,242437 +neg,NEG-C020019,O=C(c1cncc2ccccc12)N1CCc2c(nc[nH]c2=O)C1,train,5,0,1,159891 +neg,NEG-C020021,O=C(c1csc(-c2cc3ccccc3[nH]2)n1)N1CCN(c2ccccc2)CC1,train,4,0,1,332039 +neg,NEG-C020025,O=C(c1n[nH]c2c1CCCC2)N1CC[C@@H](Nc2nc3c(F)cccc3o2)C1,train,8,0,1,533954 +neg,NEG-C020026,O=C(c1n[nH]c2c1CCCC2)N1CCc2c(nc3cc(-c4ccccc4Cl)[nH]n3c2=O)C1,train,5,0,1,491659 +neg,NEG-C020027,O=C(c1n[nH]c2ccc([N+](=O)[O-])cc12)N1CCC(C(F)(F)F)C(CO)C1,train,6,0,1,89991 +neg,NEG-C020028,O=C(c1n[nH]c2ccccc12)N1CCCC1c1nc(-c2cccc(C(F)(F)F)c2)no1,train,8,0,1,541205 +neg,NEG-C020029,O=C(c1n[nH]c2ccccc12)N1CCN(c2ccc(Cl)cc2)CC1,train,8,0,1,205777 +neg,NEG-C020032,O=C(c1ncsc1Nc1ccccc1)N1C[C@H](CO)[C@@H](CO)C1,train,1,0,1,138725 +neg,NEG-C020033,O=C(c1nn2c(c1Br)NC(c1cccs1)CC2C(F)(F)F)N1CCCCC1,train,5,0,1,169759 +neg,NEG-C020034,O=C(c1s[nH]c(=O)c1Cl)N(CCC(F)(F)F)CC1CC1,train,5,0,1,12467 +neg,NEG-C020036,O=C1/C(=C/c2ccc(O)c(Br)c2)CCC/C1=C\c1ccc(O)c(Br)c1,train,8,0,1,275028 +neg,NEG-C020037,O=C1/C(=C/c2ccc(O)c(O)c2)COc2cc(O)ccc21,train,8,0,1,118060 +neg,NEG-C020039,O=C1/C(=C/c2ccc(O)c(O)c2)Oc2cc(O)ccc21,train,8,0,1,81699 +neg,NEG-C020041,O=C1/C(=C/c2ccc(O)cc2)Oc2cc(O)ccc21,train,8,0,1,81327 +neg,NEG-C020042,O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)CS(=O)(=O)C/C1=C\c1ccc([N+](=O)[O-])cc1,train,8,0,1,532484 +neg,NEG-C020044,O=C1C(=O)N(CCCN2CCOCC2)C(c2cccnc2)/C1=C(\O)c1ccc(Cl)cc1,train,4,0,1,353160 +neg,NEG-C020045,O=C1C(=O)N(c2nccs2)C(c2ccccc2F)C1=C(O)c1ccccc1,train,8,0,1,273744 +neg,NEG-C020046,O=C1C(=O)c2ccccc2C(O)=C1C1CCC(c2ccc(Cl)cc2)CC1,train,5,0,1,330075 +neg,NEG-C020048,O=C1C(CC[S+]([O-])c2ccccc2)C(=O)N(c2ccccc2)N1c1ccccc1,train,13,0,1,349161 +neg,NEG-C020050,O=C1C(NC(=O)C2(c3ccc(F)cc3)CCOCC2)CCN1c1ccc(Cl)c(F)c1,train,8,0,1,332265 +neg,NEG-C020052,O=C1C([S+]([O-])c2ccc(Cl)cc2)=C(O)c2cccc3cccc1c23,train,5,0,1,238569 +neg,NEG-C020055,O=C1C=C(NCc2ccccc2)CC(c2ccc(Cl)cc2)C1,train,8,0,1,245019 +neg,NEG-C020057,O=C1C=C(O)C(=O)C=C1O,train,5,0,1,500970 +neg,NEG-C020060,O=C1C=CC(=O)C(c2cc(Cl)ccc2Cl)=C1,train,5,0,1,506440 +neg,NEG-C020063,O=C1C=CC2=C3c4cc(O)c(O)cc4CC3(O)COC2=C1O,train,4,0,1,460967 +neg,NEG-C020065,O=C1CC(C(=O)N2CCN(C(=O)C3CC3)CC2)c2cccnc2N1,train,5,0,1,469197 +neg,NEG-C020066,O=C1CC(C(=O)NC2c3ccccc3CC2O)CCN1,train,5,0,1,458815 +neg,NEG-C020068,O=C1CC(C(=O)Nc2c(F)cccc2Oc2ccccc2)c2ccccc2N1,train,5,0,1,328652 +neg,NEG-C020071,O=C1CC(C(=O)O)(c2ccccc2)CN1,train,5,0,1,11972 +neg,NEG-C020072,O=C1CC(C(=O)O)C2CCCCC2N1,train,3,0,1,447099 +neg,NEG-C020073,O=C1CC(C(=O)O)CN1,train,5,0,1,427776 +neg,NEG-C020074,O=C1CC(C(=O)O)c2c1oc(=O)c1cc(O)c(O)c(O)c21,train,5,0,1,54454 +neg,NEG-C020077,O=C1CC(CNS(=O)(=O)CCC2CCCCC2)CN1,train,5,0,1,53580 +neg,NEG-C020078,O=C1CC(CNS(=O)(=O)c2cccc(C(F)(F)F)c2)CN1Cc1ccc(F)cc1,train,4,0,1,245449 +neg,NEG-C020079,O=C1CC(CNS(=O)(=O)c2ccccc2)CN1c1ccccc1,train,8,0,1,468030 +neg,NEG-C020081,O=C1CC(N2CCCCCC2)C(=O)N1c1ccc(Cl)cc1,train,1,0,1,136711 +neg,NEG-C020085,O=C1CC(c2ccc(N3CCOCC3)cc2)(c2ccsc2)NC(=O)C1Sc1ccccc1Cl,train,4,0,1,374817 +neg,NEG-C020087,O=C1CC(c2ccc(O)c(-c3c(O)cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc34)c2)Oc2cc(O)cc(O)c21,train,8,0,1,553684 +neg,NEG-C020089,O=C1CC(c2ccc(O)c(O)c2)Oc2cc(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c21,train,8,0,1,314499 +neg,NEG-C020090,O=C1CC(c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c21,train,5,0,1,84786 +neg,NEG-C020091,O=C1CC(c2ccc(O)cc2)Oc2c1c(O)cc(O)c2C1C(=O)c2c(O)cc(O)cc2OC1c1ccc(O)c(O)c1,train,5,0,1,405071 +neg,NEG-C020093,O=C1CC(c2ccc(O)cc2)Oc2cc(O)cc(O)c21,train,8,0,1,84666 +neg,NEG-C020094,O=C1CC(c2ccc(O)cc2)Oc2cc(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c21,train,5,0,1,314349 +neg,NEG-C020095,O=C1CC(c2ccc(O)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc21,train,5,0,1,314862 +neg,NEG-C020096,O=C1CC(c2ccc(O)cc2)Oc2ccccc21,train,8,0,1,84542 +neg,NEG-C020099,O=C1CC(c2ccccc2)Cc2[nH]c(=O)c(-c3ccccc3)c(O)c21,train,4,0,1,304564 +neg,NEG-C020100,O=C1CC(c2ccccc2)Oc2cc(O)c(O)c(O)c21,train,5,0,1,84740 +neg,NEG-C020101,O=C1CC(c2ccccc2)Oc2cc(O)cc(O)c21,train,4,0,1,84620 +neg,NEG-C020102,O=C1CC(c2ccccc2)Oc2cc(O)ccc21,train,8,0,1,84555 +neg,NEG-C020103,O=C1CC2(CN1)CN(C(=O)c1ccc(-c3noc(=O)[nH]3)cc1)C2,train,8,0,1,88530 +neg,NEG-C020104,O=C1CC2CCC(C(=O)O)CC2N1,train,8,0,1,442118 +neg,NEG-C020106,O=C1CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN1,train,7,0,1,397346 +neg,NEG-C020107,O=C1CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCNC(=O)CCC(=O)N(O)CCCCCN1,train,8,0,1,390472 +neg,NEG-C020108,O=C1CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCNC(=O)CCC(=O)N(O)CCCCN1,train,5,0,1,382983 +neg,NEG-C020109,O=C1CCC(=O)N1c1ccc(Oc2ccc(Cl)cc2Cl)cc1,train,2,0,1,460660 +neg,NEG-C020110,O=C1CCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN1,train,8,0,1,397330 +neg,NEG-C020111,O=C1CCC(C(=O)N2CCN(c3ccc(C(F)(F)F)cc3)CC2)N1,train,4,0,1,134016 +neg,NEG-C020114,O=C1CCC(C(=O)O)N(C(=O)OCc2ccccc2)C1,train,8,0,1,509871 +neg,NEG-C020115,O=C1CCC(N2C(=O)c3ccc(Br)cc3C2=O)C(=O)N1,train,5,0,1,54485 +neg,NEG-C020117,O=C1CCC(N2C(=O)c3cccc(OCCCCCOc4ccc(CC(=O)Nc5cc(C6CCC6)[nH]n5)cc4)c3C2=O)C(=O)N1,train,8,0,1,498732 +neg,NEG-C020120,O=C1CCC(N2Cc3c(C#CCCCNC(=O)c4ccc(NC(=O)[C@@H]5NC6(CCCCC6)[C@@]6(C(=O)Nc7cc(Cl)ccc76)[C@H]5c5cccc(Cl)c5F)cc4)cccc3C2=O)C(=O)N1,train,5,0,1,423514 +neg,NEG-C020121,O=C1CCC(N2Cc3cc(Br)cnc3C2=O)C(=O)N1,train,8,0,1,21419 +neg,NEG-C020122,O=C1CCC(N2Cc3cc(CNC(=O)C(F)(F)c4ccc(Cl)cc4)ccc3C2=O)C(=O)N1,train,5,0,1,328863 +neg,NEG-C020123,O=C1CCC(N2Cc3cc(O)ccc3C2=O)C(=O)N1,train,5,0,1,38692 +neg,NEG-C020124,O=C1CCC(N2Cc3ccc(C(=O)O)cc3C2=O)C(=O)N1,train,5,0,1,58136 +neg,NEG-C020125,O=C1CCC(N2Cc3ccc(O)cc3C2=O)C(=O)N1,train,5,0,1,38702 +neg,NEG-C020126,O=C1CCC(NC(=O)C2CCC(F)(F)C2)C(=O)N1,train,8,0,1,15575 +neg,NEG-C020128,O=C1CCC(NC(=O)CCCOc2ccccc2)C(=O)N1,train,5,0,1,99516 +neg,NEG-C020130,O=C1CCC(NC(=O)CCc2cccnc2)C(=O)N1,train,5,0,1,43523 +neg,NEG-C020131,O=C1CCC(NC(=O)CCc2ncc(-c3ccc(F)cc3)o2)C(=O)N1,train,8,0,1,466428 +neg,NEG-C020132,O=C1CCC(NC(=O)COc2ccccc2)C(=O)N1,train,5,0,1,42260 +neg,NEG-C020133,O=C1CCC(NC(=O)Cc2ccc(F)cc2)C(=O)N1,train,8,0,1,40158 +neg,NEG-C020134,O=C1CCC(NC(=O)Nc2cn[nH]c2-c2nccs2)C2(CCC2)N1,train,8,0,1,101343 +neg,NEG-C020136,O=C1CCC(NC(=O)c2ccccc2C(F)(F)F)C(=O)N1,train,5,0,1,36757 +neg,NEG-C020137,O=C1CCC(NC(=O)c2conc2C2CC2)C(=O)N1,train,5,0,1,505560 +neg,NEG-C020138,O=C1CCC(c2noc(-c3cc(Br)cc4[nH]c(=O)[nH]c34)n2)CN1,train,5,0,1,508956 +neg,NEG-C020139,O=C1CCC=CC1(O)C(=O)OCc1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,train,5,0,1,293807 +neg,NEG-C020140,O=C1CCCC(=O)C1C(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-],train,5,0,1,55509 +neg,NEG-C020141,O=C1CCCC(O)=C1C(C1=C(O)CCCC1=O)c1ccc(O)cc1,train,5,0,1,254570 +neg,NEG-C020142,O=C1CCCC2=C1C(c1ccc(Cl)cc1Cl)n1ncnc1N2,train,8,0,1,455975 +neg,NEG-C020143,O=C1CCCC2=C1C(c1ccccc1Cl)N1NC(c3ccncc3)=NC1=N2,train,8,0,1,275156 +neg,NEG-C020145,O=C1CCCCC2(C(=O)O)CCCN12,train,8,0,1,447117 +neg,NEG-C020146,O=C1CCCCN1c1ccc(NS(=O)(=O)c2ccccc2Cl)cc1,train,4,0,1,166306 +neg,NEG-C020147,O=C1CCCCN1c1cccc(NC(=O)C2(C(=O)O)CC2)c1,train,8,0,1,517766 +neg,NEG-C020148,O=C1CCCCN1c1cccc(NS(=O)(=O)c2ccc3c(c2)CCCC3)c1,train,5,0,1,317673 +neg,NEG-C020149,O=C1CCCN1C1CCN(c2ncnc3nc[nH]c23)C1,train,5,0,1,451935 +neg,NEG-C020150,O=C1CCCN1CCC1CN(C(=O)c2cc[nH]c(=O)c2)c2ccccc21,train,6,0,1,482698 +neg,NEG-C020151,O=C1CCCN1c1ccc(NS(=O)(=O)C2CCCCC2)cc1,train,4,0,1,148476 +neg,NEG-C020152,O=C1CCCN1c1ccc(S(=O)(=O)NCc2csc3c2CCCC3)cc1,train,4,0,1,259200 +neg,NEG-C020153,O=C1CCCN1c1ccc(S(=O)(=O)Nc2cnc3c(c2)CCO3)cc1,train,7,0,1,168249 +neg,NEG-C020154,O=C1CCCN1c1cccc(NS(=O)(=O)c2cccc(Cl)c2)c1,train,6,0,1,122549 +neg,NEG-C020155,O=C1CCC[C@H](C(=O)NCc2ccc(F)cc2C(F)(F)F)N1,train,8,0,1,61210 +neg,NEG-C020156,O=C1CCC[C@H](C(=O)Nc2cc(Cl)c(F)c(Cl)c2)N1,train,8,0,1,22184 +neg,NEG-C020157,O=C1CCC[C@H](C(=O)Nc2cc(F)c(F)cc2N2CCCCC2)N1,train,5,0,1,182361 +neg,NEG-C020158,O=C1CCC[C@H](C(=O)Nc2ccc(-c3ncc4n3CCCC4)cc2)N1,train,4,0,1,259796 +neg,NEG-C020159,O=C1CCC[C@H](C(=O)Nc2ccc(Cl)cc2OC(F)F)N1,train,8,0,1,39364 +neg,NEG-C020160,O=C1CCC[C@H](C(=O)Nc2ccc(F)c(C(F)(F)F)c2)N1,train,8,0,1,38222 +neg,NEG-C020161,O=C1CCC[C@H](C(=O)Nc2ccc(OC(F)F)c(F)c2)N1,train,8,0,1,39827 +neg,NEG-C020162,O=C1CCC[C@H](C(=O)Nc2cnn(CC(F)(F)F)c2)N1,train,8,0,1,504396 +neg,NEG-C020163,O=C1CCCc2c(O)cccc21,train,5,0,1,746 +neg,NEG-C020164,O=C1CCCc2cc(C(=O)N(CCCO)Cc3cccc(Cl)c3)ccc2N1,train,2,0,1,315030 +neg,NEG-C020165,O=C1CCCc2cc(NS(=O)(=O)c3cnn(-c4ccccc4)c3)ccc2N1,train,8,0,1,478564 +neg,NEG-C020169,O=C1CCN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)N1,train,4,0,1,442516 +neg,NEG-C020170,O=C1CCS(=O)(=O)N1c1ccc(S(=O)(=O)NC2CC2)cc1,train,5,0,1,26902 +neg,NEG-C020171,O=C1CCSc2ccc(C(=O)O)cc2N1,train,8,0,1,9893 +neg,NEG-C020174,O=C1CC[C@@H](C(=O)O)N1,train,4,0,1,427783 +neg,NEG-C020176,O=C1CC[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H](c2ccccc2)N1,train,8,0,1,166862 +neg,NEG-C020178,O=C1CCc2c(Oc3ccc4c(c3)[C@@H]3[C@H](O4)[C@H]3c3nc4ccc(C(F)(F)F)cc4[nH]3)ccnc2N1,train,6,0,1,494509 +neg,NEG-C020179,O=C1CCc2cc(C(=O)Nc3ccn[nH]3)ccc2N1,train,8,0,1,38802 +neg,NEG-C020180,O=C1CCc2cc(C(=O)Nc3cnn(CC4CCCO4)c3)ccc2N1,train,6,0,1,218939 +neg,NEG-C020181,O=C1CCc2cc(C(=O)O)c(F)cc2N1,train,5,0,1,7934 +neg,NEG-C020183,O=C1CCc2cc(NC(=O)c3ccc4c(c3)OCC(=O)N4)ccc2N1,train,5,0,1,202132 +neg,NEG-C020184,O=C1CCc2cc(NC(=O)c3cncc(Br)c3)ccc2N1,train,8,0,1,83010 +neg,NEG-C020185,O=C1CCc2cc(NS(=O)(=O)Cc3ccccc3F)ccc2N1Cc1ccccc1,train,8,0,1,349808 +neg,NEG-C020188,O=C1CCc2cc(S(=O)(=O)N3CCc4ccccc43)ccc2N1,train,5,0,1,466545 +neg,NEG-C020189,O=C1CCc2cc(S(=O)(=O)NC(=O)Cc3ccc(Br)cc3)ccc2N1,train,5,0,1,522131 +neg,NEG-C020190,O=C1CCc2cc(S(=O)(=O)NCC(O)(c3ccccc3)C(F)(F)F)cc3c2N1CC3,train,8,0,1,279608 +neg,NEG-C020191,O=C1CCc2cc(S(=O)(=O)NCc3ccco3)ccc2N1,train,5,0,1,61740 +neg,NEG-C020193,O=C1CCc2cc(S(=O)(=O)Nc3ccccc3)c(F)cc2N1,train,8,0,1,456197 +neg,NEG-C020194,O=C1CCc2cc(S(=O)(=O)Nc3cccnn3)ccc2N1,train,5,0,1,38861 +neg,NEG-C020195,O=C1CCc2ccc(OCC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)cc2N1,train,5,0,1,332948 +neg,NEG-C020196,O=C1CCc2cccc3c(O)c(Cc4ccccc4)c(O)c1c23,train,8,0,1,275883 +neg,NEG-C020197,O=C1CN(/N=C/C=C/c2ccc([N+](=O)[O-])o2)C(=O)N1,train,8,0,1,8554 +neg,NEG-C020198,O=C1CN(/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)N1,train,16,0,1,55720 +neg,NEG-C020199,O=C1CN(/N=C/c2ccc([N+](=O)[O-])o2)C(=O)N1,train,10,0,1,437734 +neg,NEG-C020200,O=C1CN(/N=C/c2ncc(-c3ccc(Br)cc3)o2)C(=O)N1,train,2,0,1,54495 +neg,NEG-C020203,O=C1CN(C(=O)c2cccc(NC(=O)CC(c3ccc(Cl)cc3)n3cccc3)c2)CCN1,train,6,0,1,364329 +neg,NEG-C020204,O=C1CN(C(=O)c2cn[nH]c2-c2ccncc2)CCCN1,train,8,0,1,454233 +neg,NEG-C020207,O=C1CN(S(=O)(=O)c2ccccc2OC(F)F)c2cccc(F)c2N1,train,5,0,1,82524 +neg,NEG-C020208,O=C1CN(c2ccccc2)S(=O)(=O)N1,train,8,0,1,558909 +neg,NEG-C020209,O=C1CN(c2ncnc3ncccc23)CCN1c1ccnc(C(F)(F)F)c1,train,8,0,1,521665 +neg,NEG-C020210,O=C1CN2Cc3c(ccc(Cl)c3Cl)NC2=N1,train,5,0,1,6632 +neg,NEG-C020211,O=C1CN2NC(=S)N(c3ccc(Cl)cc3)C2=CN1c1ccc(Cl)cc1,train,8,0,1,156398 +neg,NEG-C020212,O=C1CN=C(c2ccccc2Cl)c2cc(Cl)sc2N1,train,5,0,1,54176 +neg,NEG-C020213,O=C1CNC(=O)N1C1CN(c2nc3c(F)cccc3s2)C1,train,8,0,1,37042 +neg,NEG-C020214,O=C1CNC(=O)N1C1CN(c2ncc(Br)cn2)C1,train,4,0,1,5 +neg,NEG-C020215,O=C1COC2(CCN(C(=O)NC3CCCCC3)CC2)N1,train,5,0,1,78644 +neg,NEG-C020216,O=C1COCC(CC2CN(C(=O)Cn3ccc4ccccc43)c3ccccc32)N1,train,5,0,1,491997 +neg,NEG-C020217,O=C1COCC(CC2CN(C(=O)c3cccc(-n4cnnn4)c3)c3ccccc32)N1,train,5,0,1,309240 +neg,NEG-C020218,O=C1COc2c(CCNCCN(C(=O)CCNCCc3ccc(Cl)c(Cl)c3)C3CCCCC3)ccc(O)c2N1,train,14,0,1,403894 +neg,NEG-C020219,O=C1COc2cc(Br)cc(C(=O)NCc3nncn3C3CC3)c2N1,train,5,0,1,86654 +neg,NEG-C020220,O=C1COc2cc(O)ccc2-c2cc(O)c(O)cc2C1,train,8,0,1,84732 +neg,NEG-C020221,O=C1COc2cc(O)ccc21,train,8,0,1,437744 +neg,NEG-C020223,O=C1COc2ccc(-c3csc(NC(=O)C4CCCO4)n3)cc2N1,train,5,0,1,124449 +neg,NEG-C020225,O=C1COc2ccc(C(=O)N3CCCCC3c3nc4ccccc4[nH]3)cc2N1,train,8,0,1,309085 +neg,NEG-C020226,O=C1COc2ccc(NC(=O)c3cc4ccccc4s3)cc2N1,train,8,0,1,156909 +neg,NEG-C020228,O=C1COc2ccc(S(=O)(=O)Nc3ccc4ncn(Cc5ccccc5)c(=O)c4c3)cc2N1,train,8,0,1,348266 +neg,NEG-C020229,O=C1COc2sc(C(=O)O)cc2N1,train,5,0,1,432709 +neg,NEG-C020230,O=C1CS(=O)(=O)N(Cc2cccc(F)c2)c2ccsc21,train,12,0,2,36117 +neg,NEG-C020232,O=C1CSc2cc(C(=O)O)ccc2N1,train,5,0,1,444933 +neg,NEG-C020233,O=C1CSc2ccc(C(=O)O)cc2N1,train,5,0,1,444938 +neg,NEG-C020235,O=C1C[C@@H](C(=O)O)NC(=O)N1,train,5,0,1,427648 +neg,NEG-C020236,O=C1C[C@@H](c2c(O)cccc2O)Oc2cc(O)cc(O)c21,train,5,0,1,84796 +neg,NEG-C020238,O=C1C[C@@H](c2ccc(O)c(O)c2)Oc2c1ccc(O)c2O,train,5,0,1,84806 +neg,NEG-C020239,O=C1C[C@@H](c2ccc(O)c(O)c2)Oc2c1ccc(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c2O,train,8,0,1,314542 +neg,NEG-C020240,O=C1C[C@@H](c2ccc(O)c(O)c2)Oc2cc(O)ccc21,train,5,0,1,84745 +neg,NEG-C020241,O=C1C[C@@H](c2ccc(O)c(O)c2)Oc2cc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c21,train,5,0,1,309546 +neg,NEG-C020242,O=C1C[C@@H](c2ccc(O)c(O)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c21,train,12,0,2,314517 +neg,NEG-C020245,O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O)cc(O)c21,train,8,0,1,84677 +neg,NEG-C020246,O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O)ccc21,train,8,0,1,84573 +neg,NEG-C020248,O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc21,train,8,0,1,314867 +neg,NEG-C020249,O=C1C[C@@H](c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)Oc2cc(O)ccc21,train,6,0,1,314839 +neg,NEG-C020250,O=C1C[C@@H](c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)cc2)Oc2cc(O)ccc21,train,6,0,1,387460 +neg,NEG-C020251,O=C1C[C@@H](c2ccccc2)Oc2cc(O)cc(O)c21,train,5,0,1,84568 +neg,NEG-C020252,O=C1C[C@@H](c2ccccc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c21,train,5,0,1,314880 +neg,NEG-C020253,O=C1C[C@@](O)(C(=O)O)[C@@H](C(=O)O)O1,train,5,0,1,430020 +neg,NEG-C020256,O=C1C[C@H](O)[C@@H]2c3c(ccc(O)c31)-c1ccc(O)c3c1[C@@]2(O)CCC3=O,train,5,0,1,275971 +neg,NEG-C020258,O=C1Cc2c(C(=O)O)ccnc2N1,train,5,0,1,437636 +neg,NEG-C020259,O=C1Cc2c([nH]c3ccc(Br)cc23)-c2ccccc2N1,train,5,0,1,116131 +neg,NEG-C020260,O=C1Cc2cc(C(=O)O)c(Cl)cc2N1,train,5,0,1,502578 +neg,NEG-C020261,O=C1Cc2cc(CCCC(=O)Nc3ccccc3N3CCCC3=O)ccc2N1,train,8,0,1,336085 +neg,NEG-C020262,O=C1Cc2cc(CNC(=O)NC3CCCCc4ccccc43)ccc2N1,train,4,0,1,487300 +neg,NEG-C020263,O=C1Cc2cc(NC(=O)c3ccc(Br)cc3)ccc2N1,train,8,0,1,81952 +neg,NEG-C020264,O=C1Cc2cc(S(=O)(=O)NCCC(c3ccccc3)c3ccccc3)cc3c2N1CCC3,train,7,0,1,495691 +neg,NEG-C020265,O=C1N=C(N2CCOCC2)CN1c1ccc(Cl)cc1,train,5,0,1,41205 +neg,NEG-C020267,O=C1NC(=Nc2c(Cl)cccc2Cl)S/C1=C\c1ccc2nccnc2c1,train,5,0,1,198062 +neg,NEG-C020268,O=C1NC(=O)/C(=C/c2ccc3c(c2)OC(F)(F)O3)S1,train,4,0,1,448520 +neg,NEG-C020269,O=C1NC(=O)/C(=C/c2ccc3nccc(-c4ccncc4)c3c2)S1,train,8,0,1,198186 +neg,NEG-C020271,O=C1NC(=O)/C(=C\c2c[nH]c(=O)c(-c3ccc(N4CCNCC4)nc3)c2)S1,train,5,0,1,208014 +neg,NEG-C020272,O=C1NC(=O)/C(=C\c2ccc(-c3ccc(F)cc3)o2)S1,train,8,0,1,80276 +neg,NEG-C020273,O=C1NC(=O)/C(=C\c2cccc(C(F)(F)F)c2)S1,train,8,0,1,19453 +neg,NEG-C020275,O=C1NC(=O)C(c2ccccc2[N+](=O)[O-])=C1Nc1ccc(O)c(Cl)c1,train,5,0,1,115872 +neg,NEG-C020276,O=C1NC(=O)C(c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)N1,train,5,0,1,527170 +neg,NEG-C020277,O=C1NC(=O)C(c2cn3c4c(cccc24)CCC3)C1c1c[nH]c2ccccc12,train,5,0,1,348588 +neg,NEG-C020278,O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cc(F)cc13)CN(C(=O)N1CCCCC1)CC2,train,4,0,1,397949 +neg,NEG-C020281,O=C1NC(=O)C2(CCCN(C(=O)Cc3ccc(O)cc3)C2)N1,train,8,0,1,96909 +neg,NEG-C020282,O=C1NC(=O)C2C1C1(c3ccccc3)C(=O)C2(c2ccccc2)C(c2ccccc2)=C1c1ccccc1,train,8,0,1,412194 +neg,NEG-C020283,O=C1NC(=O)C2C1Sc1c(sc(=O)n1Cc1ccccc1)C2c1c[nH]c2ccccc12,train,5,0,1,347963 +neg,NEG-C020284,O=C1NC(=O)N2CCN(C(=O)c3ccnc4ccccc34)CC12,train,5,0,1,121477 +neg,NEG-C020285,O=C1NC(=O)[C@@H](c2cn3c4c(cccc24)CCC3)[C@@H]1c1c[nH]c2ccccc12,train,5,0,1,348578 +neg,NEG-C020286,O=C1NC(=O)[C@@H]2CN(C(=O)NCC3CCCCC3(F)F)C[C@H]12,train,5,0,1,73041 +neg,NEG-C020287,O=C1NC(=O)c2c(O)c(-c3ccccc3)c(O)c3cccc1c23,train,11,0,2,198216 +neg,NEG-C020288,O=C1NC(=O)c2c1c(-c1ccccc1)cc1[nH]c3ccc(O)cc3c21,train,5,0,1,273523 +neg,NEG-C020289,O=C1NC(=O)c2c1c1c3ccccc3[nH]c1c1[nH]c3ccccc3c21,train,4,0,1,536958 +neg,NEG-C020292,O=C1NC(Cc2c[nH]c3ccccc23)C(=O)NC1Cc1c[nH]c2ccccc12,train,5,0,1,331861 +neg,NEG-C020293,O=C1NC(Cc2c[nH]c3ccccc23)C(=O)NC1Cc1ccccc1,train,4,0,1,280011 +neg,NEG-C020294,O=C1NC(Cc2c[nH]c3ccccc23)C(=O)NC1Cc1cnc[nH]1,train,5,0,1,168794 +neg,NEG-C020295,O=C1NC(Nc2nc3ccccc3s2)(C(F)(F)F)C(=O)N1Cc1ccccc1,train,5,0,1,199015 +neg,NEG-C020296,O=C1NC(c2ccc(OC(F)(F)F)cc2)=NC12CCNCC2,train,14,0,1,60844 +neg,NEG-C020297,O=C1NC(c2ccc([N+](=O)[O-])cc2)Nc2ccccc21,train,5,0,1,56671 +neg,NEG-C020298,O=C1NC(c2ccc3c(c2)OCO3)Nc2c1sc(=S)n2-c1ccccc1,train,8,0,1,199271 +neg,NEG-C020299,O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1COP(=O)(O)O,train,8,0,1,516311 +neg,NEG-C020300,O=C1NC2=C(C(=O)N(CC3CCCO3)C2)C(c2ccccc2Cl)N1,train,16,0,1,170197 +neg,NEG-C020301,O=C1NCC(=O)N2[C@H](c3ccc4c(c3)OCO4)c3[nH]c4ccccc4c3C[C@H]12,train,5,0,1,304346 +neg,NEG-C020302,O=C1NCC(O)n2c1cc(Br)c2Br,train,5,0,1,432732 +neg,NEG-C020306,O=C1NCCCn2cc(S(=O)(=O)NCc3ccc(OC(F)(F)F)cc3)cc21,train,8,0,1,126237 +neg,NEG-C020309,O=C1NCCN1C(=O)N1CC(n2cc(-c3ccccc3)nn2)C1,train,5,0,1,457917 +neg,NEG-C020310,O=C1NCCN1C(=O)NCC(O)(c1ccccc1)C1CCOCC1,train,3,0,1,526160 +neg,NEG-C020311,O=C1NCCN1c1cc(NC(=O)C2(C(=O)O)CC2)ccc1Cl,train,8,0,1,60478 +neg,NEG-C020312,O=C1NCCN1c1cccc(NC(=O)C2(c3ccccc3)CCC2)c1,train,1,0,1,284791 +neg,NEG-C020313,O=C1NCCc2[nH]c(-c3ccncc3)cc21,train,4,0,1,22631 +neg,NEG-C020315,O=C1NCc2cc(NC(=O)N3CCCC(F)C3)cnc21,train,8,0,1,43319 +neg,NEG-C020316,O=C1NCc2nc3ccccc3c(=O)n2C1Cc1c[nH]c2ccccc12,train,2,0,1,275686 +neg,NEG-C020317,O=C1NN(c2ccccc2)C(=O)/C1=C/C=C/c1ccccc1Cl,train,4,0,1,198782 +neg,NEG-C020318,O=C1NN=C(CS(=O)(=O)c2ccccc2)Oc2ccccc21,train,5,0,1,84130 +neg,NEG-C020320,O=C1NS(=O)(=O)c2ccccc21,train,24,0,1,432678 +neg,NEG-C020321,O=C1N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@@H]12,train,5,0,1,15963 +neg,NEG-C020322,O=C1N[C@@H]2C(=C[C@H](O)[C@@H](O)[C@H]2O)c2cc3c(c(O)c21)OCO3,train,5,0,1,59985 +neg,NEG-C020323,O=C1N[C@@H]2[C@@H](O)[C@@H](O)[C@H](O)[C@@H](CO)N2C1=O,train,5,0,1,435833 +neg,NEG-C020324,O=C1N[C@H](C(=O)O)CS1,train,4,0,1,424701 +neg,NEG-C020325,O=C1N[C@](c2ccc(N3CCOCC3)cc2)(c2ccsc2)CC(O)=C1Sc1ccccc1Cl,train,5,0,1,374822 +neg,NEG-C020326,O=C1Nc2cc(O)ccc2C1=O,train,5,0,1,437157 +neg,NEG-C020328,O=C1Nc2ccc(Br)cc2/C1=C/c1cc(O)c(O)c(Br)c1,train,5,0,1,515467 +neg,NEG-C020329,O=C1Nc2ccc(Br)cc2C1(O)Cc1ccccn1,train,10,0,2,55887 +neg,NEG-C020330,O=C1Nc2ccc(C(=O)c3ccco3)cc2/C1=C/c1cc(Cl)c(O)c(Cl)c1,train,5,0,1,273456 +neg,NEG-C020331,O=C1Nc2ccc(CN3C(=O)CSC3=O)cc2/C1=C/c1cc(CN2CCOCC2)c[nH]1,train,5,0,1,334631 +neg,NEG-C020332,O=C1Nc2ccc(Cl)cc2/C1=C/c1cc(Br)c(O)c(Br)c1,train,8,0,1,115389 +neg,NEG-C020336,O=C1Nc2ccc(O)cc2O[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,train,5,0,1,70568 +neg,NEG-C020339,O=C1Nc2ccc(S(=O)(=O)NCc3ccco3)c3cccc1c23,train,5,0,1,117610 +neg,NEG-C020340,O=C1Nc2ccc(S(=O)(=O)Nc3ncn[nH]3)c3cccc1c23,train,16,0,2,453099 +neg,NEG-C020345,O=C1Nc2ccccc2C1C1CCN(C(=O)c2cccc(N3C(=O)c4ccccc4C3=O)c2)CC1,train,6,0,1,397613 +neg,NEG-C020346,O=C1Nc2ccccc2C2(CCN(C[C@@H](Cc3ccccc3)Nc3nc4ccc(F)cc4s3)CC2)N1,train,5,0,1,398360 +neg,NEG-C020348,O=C1Nc2ccccc2OC1CC(=O)N1CCC(c2c[nH]c3ncccc23)CC1,train,8,0,1,334525 +neg,NEG-C020349,O=C1Nc2ccccc2S(=O)(=O)N1Cc1ccc(F)cc1,train,16,0,1,56509 +neg,NEG-C020350,O=C1Nc2ccccc2S(=O)(=O)N1Cc1ccccc1,train,5,0,1,58086 +neg,NEG-C020352,O=C1OC(C(=O)NCC2(O)CCCCC2)Cc2ccccc21,train,8,0,1,185572 +neg,NEG-C020355,O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21,train,13,0,1,274179 +neg,NEG-C020356,O=C1OC(c2ccc(O)cc2)C(O)=C1Cc1ccccc1,train,5,0,1,160507 +neg,NEG-C020358,O=C1OC(c2ccc(O)cc2)Cc2cccc(O)c21,train,5,0,1,84632 +neg,NEG-C020359,O=C1OC2(CCC(C(=O)Nc3ccn(-c4ccccc4F)n3)CC2)c2cnccc21,train,5,0,1,489198 +neg,NEG-C020360,O=C1OC2(CCN(C(=O)Nc3cccs3)CC2)c2ccccc21,train,5,0,1,466557 +neg,NEG-C020362,O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2cccc3cccc1c23,train,5,0,1,361459 +neg,NEG-C020363,O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccccc21,train,21,0,1,273590 +neg,NEG-C020364,O=C1OC2(c3ccccc31)c1cc(I)c(O)c(I)c1Oc1c2cc(I)c(O)c1I,train,8,0,1,302435 +neg,NEG-C020365,O=C1OC2(c3ccccc31)c1ccc(O)c(O)c1Oc1c2ccc(O)c1O,train,8,0,1,273632 +neg,NEG-C020366,O=C1OC2C(Sc3ccc(Cl)cc3)[C@H]3C[C@H]2C1C3C(=O)O,train,10,0,1,85437 +neg,NEG-C020369,O=C1O[C@@H](c2ccc(O)cc2)Cc2cccc(O)c21,train,5,0,1,84615 +neg,NEG-C020370,O=C1O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2c2c1cc(O)c(O)c2O,train,8,0,1,42691 +neg,NEG-C020371,O=C1O[C@H](CO)[C@@H](O)[C@H]1O,train,4,0,1,557266 +neg,NEG-C020372,O=C1O[C@H]([C@@H](O)CO)C(O)=C1OP(=O)(O)O,train,8,0,1,431094 +neg,NEG-C020373,O=C1O[C@H]([C@@H](O)CO)C(O)=C1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,train,8,0,1,31873 +neg,NEG-C020375,O=C1O[C@H]2[C@@H]3OC(=O)c4cc(O)c(O)c(O)c4-c4c(cc(O)c(O)c4O)C(=O)OC[C@H]2O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]3OC(=O)c2cc(O)c(O)c3c2[C@@H]2C1=CC(=O)[C@](O)(O3)C2(O)O,train,3,0,1,419967 +neg,NEG-C020378,O=C1[C@H](Cc2ccc(O)cc2)N2C(=O)CCN(C(=O)NCc3ccccc3)[C@H]2CN1Cc1cccc2ccccc12,train,5,0,1,412394 +neg,NEG-C020379,O=C1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Oc2ccccc2N1O,train,4,0,1,70578 +neg,NEG-C020380,O=C1c2[nH]nc(-c3ccccc3O)c2C(c2ccc(O)cc2)N1Cc1ccc2c(c1)OCO2,train,8,0,1,373453 +neg,NEG-C020381,O=C1c2[nH]nc(-c3ccccc3O)c2C(c2cccc(Oc3ccccc3)c2)N1CCCO,train,8,0,1,495566 +neg,NEG-C020382,O=C1c2[nH]nc(-c3ccccc3O)c2C(c2cccc(Oc3ccccc3)c2)N1CCO,train,8,0,1,494576 +neg,NEG-C020384,O=C1c2c(O)cc(O)cc2OC(c2ccc(O)cc2)C1C1C(=O)c2c(O)cc(O)cc2OC1c1ccc(O)cc1,train,8,0,1,404972 +neg,NEG-C020385,O=C1c2c(O)cc(O)cc2OC(c2ccc(O)cc2)C1c1c(O)cc(O)c2c1OC(c1ccc(O)cc1)C(O)C2,train,8,0,1,405150 +neg,NEG-C020386,O=C1c2c(O)cc(O)cc2OC1(O)Cc1ccc(O)cc1,train,5,0,1,84791 +neg,NEG-C020387,O=C1c2c(O)cc(O)cc2OC12c1c(cc(O)c3c1OC(c1ccc(O)cc1)C(O)C3)OC2(O)c1ccc(O)cc1,train,5,0,1,405076 +neg,NEG-C020388,O=C1c2c(O)cc(O)cc2O[C@@H](c2ccc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)[C@@H]1O,train,5,0,1,314615 +neg,NEG-C020390,O=C1c2c(O)cc(O)cc2O[C@@H](c2ccc(O)cc2)[C@H]1[C@@H]1C(=O)c2c(O)cc(O)cc2O[C@@H]1c1ccc(O)cc1,train,8,0,1,405053 +neg,NEG-C020391,O=C1c2c(O)cc(O)cc2O[C@H](c2c(O)cccc2O)[C@H]1O,train,5,0,1,512273 +neg,NEG-C020392,O=C1c2c(O)cc(O)cc2O[C@H](c2ccc(O)c(O)c2)[C@H]1O,train,12,0,1,512251 +neg,NEG-C020393,O=C1c2c(O)cc(O)cc2O[C@H](c2ccc(O)c(O)c2)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,train,5,0,1,314602 +neg,NEG-C020394,O=C1c2c(O)cc(O)cc2O[C@H](c2ccc(O)c(O)c2)[C@H]1c1c(O)cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc12,train,5,0,1,404904 +neg,NEG-C020395,O=C1c2c(O)cc(O)cc2O[C@H](c2ccc(O)cc2)[C@@H]1[C@@H]1C(=O)c2c(O)cc(O)cc2O[C@H]1c1ccc(O)cc1,train,5,0,1,405044 +neg,NEG-C020397,O=C1c2c(O)cc(OC3OC(CO)C(O)C(O)C3O)cc2OC(c2ccc(O)cc2)C1O,train,5,0,1,314512 +neg,NEG-C020398,O=C1c2c(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2O[C@H](c2ccc(O)c(O)c2)[C@H]1O,train,8,0,1,314642 +neg,NEG-C020399,O=C1c2c(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2O[C@H](c2ccc(O)cc2)[C@H]1O,train,5,0,1,314524 +neg,NEG-C020403,O=C1c2c(cc(O)c(C3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2O)O[C@H](c2ccc(O)c(O)c2)[C@H]1O,train,5,0,1,314597 +neg,NEG-C020404,O=C1c2cc(CO)cc(O)c2C(=O)c2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cccc21,train,8,0,1,309476 +neg,NEG-C020406,O=C1c2cc(O)cc(O)c2C(=O)c2c(O)cc(CO)cc21,train,4,0,1,81796 +neg,NEG-C020407,O=C1c2ccc(Nc3ccc(F)cc3F)cc2CCc2ccc(OC[C@H](O)CO)cc21,train,5,0,1,362803 +neg,NEG-C020408,O=C1c2ccc(O)cc2C(=O)c2ccc(O)cc21,train,12,0,1,455743 +neg,NEG-C020409,O=C1c2ccc(O)cc2OCC1c1ccc(O)cc1,train,8,0,1,84581 +neg,NEG-C020410,O=C1c2ccc(O)cc2OC[C@@H]1c1ccc(O)cc1,train,8,0,1,84624 +neg,NEG-C020411,O=C1c2ccc(O)cc2O[C@H](c2cc(O)c(O)c(O)c2)[C@H]1O,train,5,0,1,512283 +neg,NEG-C020413,O=C1c2ccccc2C(=O)N1CSCc1cc(=O)[nH]c(=O)[nH]1,train,5,0,1,56786 +neg,NEG-C020414,O=C1c2ccccc2C(=O)c2c(O)c(O)cc(O)c21,train,4,0,1,80328 +neg,NEG-C020415,O=C1c2ccccc2C(=O)c2c(O)cc(O)cc21,train,6,0,1,455762 +neg,NEG-C020418,O=C1c2ccccc2C(=O)c2c1cc(O)c(O)c2O,train,6,0,1,80333 +neg,NEG-C020420,O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)Nc1ccc(C(F)(F)F)cc1)c(O)c2O,train,8,0,1,302464 +neg,NEG-C020422,O=C1c2ccccc2C(=O)c2c1ccc(O)c2O,train,5,0,1,455749 +neg,NEG-C020424,O=C1c2ccccc2C(O)(Cc2ccccc2)N1C1CCCCC1,train,2,0,1,316403 +neg,NEG-C020425,O=C1c2ccccc2C(O)(c2ccccc2)N1c1ccc(I)cc1,train,5,0,1,274102 +neg,NEG-C020426,O=C1c2ccccc2C(O)N1CCN1C(=O)c2ccccc2C1O,train,16,0,1,204330 +neg,NEG-C020427,O=C1c2ccccc2C2(O)N(c3ccccc3)C(=S)N(c3ccccc3)C12O,train,8,0,1,328364 +neg,NEG-C020428,O=C1c2ccccc2CCC1C1(O)C(=O)Nc2ccc(Cl)cc21,train,10,0,2,199887 +neg,NEG-C020430,O=C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)O,train,5,0,1,428623 +neg,NEG-C020431,O=C[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO,train,4,0,1,428873 +neg,NEG-C020432,O=C[C@H](Nc1ccc([N+](=O)[O-])c2nonc12)[C@@H](O)[C@H](O)[C@H](O)CO,train,5,0,1,27104 +neg,NEG-C020433,O=C[C@H](O)[C@@H](O)[C@@H](O)CO,train,4,0,1,426819 +neg,NEG-C020437,O=C[C@H](O)[C@H](O)[C@H](O)CO,train,3,0,1,426829 +neg,NEG-C020438,O=C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,train,5,0,1,426941 +neg,NEG-C020441,O=Cc1c(O)cc(O)cc1O,train,5,0,1,433058 +neg,NEG-C020443,O=Cc1c[nH]c2cc(Br)c(Br)cc12,train,6,0,1,443739 +neg,NEG-C020444,O=Cc1c[nH]c2cccc(O)c12,train,8,0,1,444845 +neg,NEG-C020445,O=Cc1c[nH]c2ccccc12,train,6,0,1,444798 +neg,NEG-C020447,O=Cc1cc(O)c(O)c(O)c1,train,7,0,1,433051 +neg,NEG-C020451,O=Cc1ccc(O)cc1,train,5,0,1,432952 +neg,NEG-C020454,O=Cc1nccc2c1[nH]c1ccccc12,train,5,0,1,34814 +neg,NEG-C020456,O=Nc1c(-c2c(O)[nH]c3ccc(F)cc23)[nH]c2ccccc12,train,8,0,1,115988 +neg,NEG-C020458,O=Nc1c(-c2c(O)[nH]c3ccccc23)[nH]c2ccccc12,train,5,0,1,116633 +neg,NEG-C020459,O=Nc1c(O)[nH]c2c(Cl)c(Cl)ccc12,train,5,0,1,558702 +neg,NEG-C020460,O=Nc1c2[nH]c3ccccc3nc-2c2ccccc12,train,2,0,1,460563 +neg,NEG-C020461,O=P(O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O,train,5,0,1,229569 +neg,NEG-C020463,O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,train,8,0,1,429252 +neg,NEG-C020464,O=P(O)(O)Oc1c[nH]c2ccc(Br)c(Cl)c12,train,4,0,1,437241 +neg,NEG-C020466,O=S(=O)(CC1CCCO1)Nc1ccccc1O,train,5,0,1,16968 +neg,NEG-C020467,O=S(=O)(CC1CSc2ncnc3ncn1c23)c1ccc2ccccc2c1,train,5,0,1,471909 +neg,NEG-C020468,O=S(=O)(CCC(F)(F)F)NCc1cncc(-c2ccco2)c1,train,8,0,1,39850 +neg,NEG-C020469,O=S(=O)(CCC1CC1)N1CCCC1c1ncc(-c2ccccc2)[nH]1,train,8,0,1,227756 +neg,NEG-C020472,O=S(=O)(CCCOc1ccc2c(c1)OCO2)NCC1CCCCC1,train,5,0,1,195305 +neg,NEG-C020473,O=S(=O)(CCOc1ccccc1)Nc1cccc(Cl)c1,train,8,0,1,60633 +neg,NEG-C020477,O=S(=O)(CCc1ccccc1)NC1CN(c2ccccn2)C1,train,8,0,1,138017 +neg,NEG-C020478,O=S(=O)(Cc1cc(F)ccc1F)N1CC(Cn2cc(Br)cn2)C1,train,5,0,1,60008 +neg,NEG-C020479,O=S(=O)(Cc1cc(F)ccc1F)NCC(c1ccco1)c1cccs1,train,5,0,1,161682 +neg,NEG-C020481,O=S(=O)(Cc1cc(F)ccc1F)Nc1cnn(CC2CCCCO2)c1,train,8,0,1,518677 +neg,NEG-C020482,O=S(=O)(Cc1ccc(C(F)(F)F)cc1)N1CC(Cn2cc(Br)cn2)C1,train,8,0,1,88984 +neg,NEG-C020483,O=S(=O)(Cc1ccc(C(F)(F)F)cc1)NCC1CCN(S(=O)(=O)C2CC2)CC1,train,8,0,1,189534 +neg,NEG-C020484,O=S(=O)(Cc1ccc(F)c(Cl)c1)NC1CCCOCC1,train,8,0,1,46449 +neg,NEG-C020486,O=S(=O)(Cc1ccc(F)cc1)Nc1cccnc1,train,8,0,1,449114 +neg,NEG-C020487,O=S(=O)(Cc1cccc(F)c1)NCC1(O)CCOCC1,train,8,0,1,48676 +neg,NEG-C020488,O=S(=O)(Cc1ccccc1)N1C=Cc2ccccc2C1c1c[nH]c2ccccc12,train,8,0,1,362318 +neg,NEG-C020489,O=S(=O)(Cc1ccccc1)Nc1ccc(Cl)cc1Cl,train,5,0,1,36456 +neg,NEG-C020490,O=S(=O)(Cc1ccccc1)Nc1cnc(N2CCCC2)nc1,train,5,0,1,100284 +neg,NEG-C020492,O=S(=O)(Cc1ccccc1F)NC[C@H]1CC[C@@H](c2ncn[nH]2)O1,train,8,0,1,68533 +neg,NEG-C020494,O=S(=O)(NC1(c2nc(-c3cccnc3)no2)CCCCC1)c1cccs1,train,8,0,1,172671 +neg,NEG-C020495,O=S(=O)(NC1CC(Cn2cccn2)C1)c1cnc2ccsc2c1,train,8,0,1,94288 +neg,NEG-C020497,O=S(=O)(NC1CCC(O)CC1)c1cnn(C2CCOC2)c1,train,5,0,1,52123 +neg,NEG-C020498,O=S(=O)(NC1CCCCC1)c1ccc2c(c1)C(=NO)c1cc(S(=O)(=O)NC3CCCCC3)ccc1-2,train,5,0,1,380773 +neg,NEG-C020499,O=S(=O)(NC1CCCCC1NS(=O)(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1,train,8,0,1,215955 +neg,NEG-C020500,O=S(=O)(NC1CCCCCC1)c1ccc(-c2cc(C(F)(F)F)on2)o1,train,8,0,1,95556 +neg,NEG-C020501,O=S(=O)(NC1CCCCCC1)c1ccc(OC(F)F)cc1,train,5,0,1,454882 +neg,NEG-C020502,O=S(=O)(NC1CCCN(Cc2nnc3n2CCC3)C1)C1CC1,train,4,0,1,78788 +neg,NEG-C020504,O=S(=O)(NC1CCCc2ccccc21)c1cn[nH]c1,train,8,0,1,43447 +neg,NEG-C020506,O=S(=O)(NC1CCN(c2nccs2)C1)c1ccccc1,train,8,0,1,451708 +neg,NEG-C020509,O=S(=O)(NC1CCOC2(CCOC2)C1)c1cn[nH]c1,train,5,0,1,17984 +neg,NEG-C020511,O=S(=O)(NC1CN(c2ccccn2)C1)c1cc(F)cc(F)c1,train,8,0,1,59184 +neg,NEG-C020512,O=S(=O)(NCC(F)(F)F)c1cnn(C2CCOCC2)c1,train,8,0,1,4254 +neg,NEG-C020514,O=S(=O)(NCC(O)(c1cccs1)C1CC1)c1cccc(C(F)(F)F)c1,train,8,0,1,462104 +neg,NEG-C020515,O=S(=O)(NCC(O)(c1cccs1)C1CC1)c1cccc2ccccc12,train,8,0,1,250809 +neg,NEG-C020517,O=S(=O)(NCC(O)c1ccc(-n2cccn2)cc1)C1CC1,train,8,0,1,69192 +neg,NEG-C020518,O=S(=O)(NCC(c1ccccc1)S(=O)(=O)c1cccs1)c1cccs1,train,5,0,1,125274 +neg,NEG-C020519,O=S(=O)(NCC(c1ccsc1)c1ccco1)c1cccc(C(F)(F)F)c1,train,8,0,1,159374 +neg,NEG-C020520,O=S(=O)(NCC1(N2CCSCC2)CCOCC1)c1ccccc1OC(F)(F)F,train,8,0,1,189526 +neg,NEG-C020522,O=S(=O)(NCC1(O)CCOC1)c1ccc(C(F)(F)F)cc1,train,8,0,1,449771 +neg,NEG-C020523,O=S(=O)(NCC1(c2ccsc2)CCCC1)c1cccnc1,train,8,0,1,99137 +neg,NEG-C020524,O=S(=O)(NCC1CC1)c1ccc(Nc2nccc(N3CCCc4cc(O)ccc43)n2)cc1,train,4,0,1,355235 +neg,NEG-C020525,O=S(=O)(NCC1CCCN(c2nccs2)C1)c1cccc(-c2ccc(Cl)cc2)c1,train,6,0,1,312308 +neg,NEG-C020526,O=S(=O)(NCC1CCCO1)c1ccc(Br)s1,train,4,0,1,440850 +neg,NEG-C020528,O=S(=O)(NCC1CCOCC1)c1ccc(Br)s1,train,8,0,1,447032 +neg,NEG-C020529,O=S(=O)(NCCC1=CCCCC1)c1ccc(-c2cc(C(F)(F)F)on2)o1,train,8,0,1,130275 +neg,NEG-C020530,O=S(=O)(NCCCCCNS(=O)(=O)c1ccc(Cl)nc1)c1ccc(Cl)nc1,train,7,0,1,98157 +neg,NEG-C020533,O=S(=O)(NCCNC/C=C/c1ccc(Br)cc1)c1cccc2cnccc12,train,3,0,1,281122 +neg,NEG-C020534,O=S(=O)(NCCOc1ccc(-c2ccc(F)cc2)nn1)c1ccccc1C(F)(F)F,train,8,0,1,240065 +neg,NEG-C020535,O=S(=O)(NCCSSCCNS(=O)(=O)c1cc(Cl)ccc1Cl)c1cc(Cl)ccc1Cl,train,8,0,1,125391 +neg,NEG-C020536,O=S(=O)(NCCc1c[nH]c2ncccc12)c1ccc(Br)s1,train,8,0,1,37651 +neg,NEG-C020538,O=S(=O)(NCCc1ccoc1)c1cccc(C(F)(F)F)c1,train,8,0,1,38206 +neg,NEG-C020539,O=S(=O)(NCCc1csc(-c2ccc(F)cc2)n1)c1cccc(Cl)c1,train,5,0,1,158661 +neg,NEG-C020540,O=S(=O)(NCCn1cc(-c2ccoc2)cn1)N1CCCC1,train,5,0,1,452365 +neg,NEG-C020541,O=S(=O)(NCCn1ccn2nc(-c3ccco3)cc12)c1ccc(C(F)(F)F)cc1,train,8,0,1,201739 +neg,NEG-C020542,O=S(=O)(NC[C@H](O)Cc1ccccc1)c1ccc(Cl)s1,train,8,0,1,507344 +neg,NEG-C020543,O=S(=O)(NC[C@H]1CC[C@@H](c2ncn[nH]2)O1)c1ccc(F)cc1F,train,8,0,1,41444 +neg,NEG-C020544,O=S(=O)(NCc1cc(C(F)F)on1)c1ccc2c(c1)CCCO2,train,5,0,1,60721 +neg,NEG-C020546,O=S(=O)(NCc1ccc(Br)cc1)c1ccc2c(c1)-c1oncc1CO2,train,5,0,1,157120 +neg,NEG-C020547,O=S(=O)(NCc1ccc(Cl)cc1)c1ccc(Br)s1,train,8,0,1,448674 +neg,NEG-C020548,O=S(=O)(NCc1ccc(Cl)cc1)c1ccc(Cl)nc1,train,8,0,1,448911 +neg,NEG-C020549,O=S(=O)(NCc1ccc(Cl)cc1Cl)c1cccs1,train,5,0,1,20465 +neg,NEG-C020550,O=S(=O)(NCc1ccc(F)cc1)c1ccccc1-c1nc(-c2ccc(F)cc2)no1,train,5,0,1,302826 +neg,NEG-C020551,O=S(=O)(NCc1cccc(I)c1)N1CCOCC1,train,8,0,1,16287 +neg,NEG-C020552,O=S(=O)(NCc1cccnc1)c1ccc(Br)s1,train,5,0,1,8755 +neg,NEG-C020554,O=S(=O)(NCc1cccnc1-c1cccs1)c1ccc2c(c1)CCCC2,train,5,0,1,282506 +neg,NEG-C020556,O=S(=O)(NCc1ccco1)c1ccc(Br)s1,train,5,0,1,445018 +neg,NEG-C020558,O=S(=O)(NCc1ccco1)c1cccc2c(S(=O)(=O)NCc3ccco3)cccc12,train,8,0,1,278099 +neg,NEG-C020559,O=S(=O)(NCc1ccco1)c1cnc(Cl)c(Cl)c1,train,8,0,1,7573 +neg,NEG-C020560,O=S(=O)(NCc1cccs1)c1cc(-c2noc(C3CCCC3)n2)cs1,train,5,0,1,131161 +neg,NEG-C020563,O=S(=O)(NCc1ccnc(-c2ccsc2)c1)c1ccccc1C(F)(F)F,train,5,0,1,157740 +neg,NEG-C020564,O=S(=O)(NCc1ccncc1)c1cc(Cl)ccc1Cl,train,8,0,1,448880 +neg,NEG-C020565,O=S(=O)(NCc1ccncc1)c1ccc2c(c1)OCCO2,train,5,0,1,61750 +neg,NEG-C020566,O=S(=O)(NCc1cn(-c2ccc(O)cc2)nn1)C1CC1,train,5,0,1,450124 +neg,NEG-C020567,O=S(=O)(NCc1cncc(-c2ccco2)c1)c1ccccc1Cl,train,4,0,1,118575 +neg,NEG-C020568,O=S(=O)(NN=C1CCCCCC1)c1ccc(Cl)cc1,train,5,0,1,46499 +neg,NEG-C020569,O=S(=O)(NNc1ccc(Cl)nn1)c1ccc(Cl)cc1,train,8,0,1,7585 +neg,NEG-C020570,O=S(=O)(NNc1cccc(Cl)n1)c1ccc(Br)cc1,train,5,0,1,20344 +neg,NEG-C020571,O=S(=O)(N[C@@H](c1ccccc1)[C@@H](NS(=O)(=O)C(F)(F)F)c1ccccc1)C(F)(F)F,train,8,0,1,120692 +neg,NEG-C020573,O=S(=O)(N[C@@H]1CCC[C@H](N2c3ccccc3Oc3ccccc32)[C@H]1O)c1ccc(OC(F)(F)F)cc1,train,4,0,1,550239 +neg,NEG-C020574,O=S(=O)(N[C@@H]1COC[C@H](n2c3ccc(Cl)cc3c3cc(Cl)ccc32)[C@H]1O)c1ccc(OC(F)(F)F)cc1,train,6,0,1,361914 +neg,NEG-C020575,O=S(=O)(N[C@H]1CCC[C@@H](N2c3ccccc3CCc3ccccc32)[C@@H]1O)c1ccc(OC(F)(F)F)cc1,train,7,0,1,391963 +neg,NEG-C020579,O=S(=O)(Nc1cc(-c2ccoc2)no1)c1ccc2c(c1)CCC2,train,8,0,1,515944 +neg,NEG-C020584,O=S(=O)(Nc1ccc(Br)cc1)N1CCCC1,train,10,0,1,3078 +neg,NEG-C020585,O=S(=O)(Nc1ccc(Br)cn1)c1ccccc1,train,5,0,1,20359 +neg,NEG-C020588,O=S(=O)(Nc1ccc(Cl)cn1)c1cc(-c2noc(C3CCCC3)n2)cs1,train,5,0,1,122823 +neg,NEG-C020590,O=S(=O)(Nc1ccc(Cn2cncn2)cc1)c1ccc2c(c1)CCCC2,train,7,0,1,254090 +neg,NEG-C020592,O=S(=O)(Nc1ccc(F)cc1)c1ccccc1,train,8,0,1,21891 +neg,NEG-C020593,O=S(=O)(Nc1ccc(OCc2ccncc2)cc1)c1cnn(-c2ccccc2)c1,train,8,0,1,485877 +neg,NEG-C020596,O=S(=O)(Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CCC2)c1ccccc1Cl,train,5,0,1,304809 +neg,NEG-C020597,O=S(=O)(Nc1ccc2c(c1)OC1(CCCC1)O2)c1ccc(F)cc1,train,5,0,1,164467 +neg,NEG-C020598,O=S(=O)(Nc1ccc2c(c1)OCCO2)c1ccc(-c2nnc(C3CCC3)o2)o1,train,4,0,1,207733 +neg,NEG-C020599,O=S(=O)(Nc1ccc2c(c1)OCCO2)c1ccc(Cl)nc1,train,8,0,1,36570 +neg,NEG-C020600,O=S(=O)(Nc1ccc2c(c1)OCO2)c1ccc2ccccc2c1,train,5,0,1,158324 +neg,NEG-C020602,O=S(=O)(Nc1ccc2oc3c(c2c1)CCCC3)c1ccccc1,train,4,0,1,208175 +neg,NEG-C020606,O=S(=O)(Nc1cccc(F)c1)c1ccc(-c2ccccc2)cc1,train,6,0,1,200219 +neg,NEG-C020607,O=S(=O)(Nc1cccc(F)c1)c1ccc2ncccc2c1,train,8,0,1,82552 +neg,NEG-C020608,O=S(=O)(Nc1cccc(O)c1F)c1cccc2ccccc12,train,8,0,1,117459 +neg,NEG-C020609,O=S(=O)(Nc1cccc2cccnc12)c1ccc(Cl)c(Cl)c1,train,5,0,1,80927 +neg,NEG-C020610,O=S(=O)(Nc1cccc2cn[nH]c12)c1ccnn1CC1CCC1,train,6,0,1,458428 +neg,NEG-C020611,O=S(=O)(Nc1ccccc1-c1csc(-c2ccccc2F)n1)c1cccnc1,train,8,0,1,537050 +neg,NEG-C020612,O=S(=O)(Nc1ccccc1Cc1nc(-c2cccnc2)no1)c1ccc2c(c1)CCCC2,train,8,0,1,363945 +neg,NEG-C020613,O=S(=O)(Nc1ccccn1)c1ccc(-n2cccn2)cc1,train,4,0,1,509146 +neg,NEG-C020614,O=S(=O)(Nc1cccn2cnnc12)c1ccc2c(c1)CCC2,train,6,0,1,88306 +neg,NEG-C020615,O=S(=O)(Nc1cccn2ncnc12)c1ccc(Cl)cc1,train,5,0,1,506547 +neg,NEG-C020616,O=S(=O)(Nc1cccn2ncnc12)c1ccccc1Cl,train,8,0,1,506539 +neg,NEG-C020617,O=S(=O)(Nc1cccnc1)c1ccc(Cl)c2ccccc12,train,8,0,1,82244 +neg,NEG-C020619,O=S(=O)(Nc1cnc(C2CC2)nc1)c1ccsc1,train,8,0,1,11788 +neg,NEG-C020620,O=S(=O)(Nc1cnc(CC2CC2)nc1)c1c[nH]c(C(F)(F)F)c1,train,8,0,1,39983 +neg,NEG-C020622,O=S(=O)(Nc1cnc(N2CCCC2)nc1)c1ccccc1Cl,train,8,0,1,63179 +neg,NEG-C020623,O=S(=O)(Nc1cnc2c(c1)CCC2)c1cccc2c1OCO2,train,5,0,1,88060 +neg,NEG-C020624,O=S(=O)(Nc1cnc2ccccc2c1)c1ccc(F)cc1,train,6,0,1,82583 +neg,NEG-C020626,O=S(=O)(Nc1cnn(CC2CCCCO2)c1)c1ccc(OC(F)(F)F)cc1,train,5,0,1,134051 +neg,NEG-C020628,O=S(=O)(Nc1cnn(CC2CCCO2)c1)c1cccc(Br)c1,train,8,0,1,65078 +neg,NEG-C020629,O=S(=O)(Nc1cnn(CC2CCOCC2)c1)C1CCCCC1,train,6,0,1,114379 +neg,NEG-C020631,O=S(=O)(Nc1cnn2c1CCCC2)c1ccc(CC(F)(F)F)cc1,train,5,0,1,92592 +neg,NEG-C020634,O=S(=O)(Nc1nccs1)c1cc(Cl)ccc1Cl,train,5,0,1,444007 +neg,NEG-C020635,O=S(=O)(Nc1nccs1)c1cccc(C(F)(F)F)c1,train,8,0,1,6854 +neg,NEG-C020637,O=S(=O)(O)CC(O)CN1CCN(CCO)CC1,train,8,0,1,443650 +neg,NEG-C020638,O=S(=O)(O)CCCS(=O)(=O)O,train,16,0,1,419418 +neg,NEG-C020639,O=S(=O)(O)CCN1CCN(CCS(=O)(=O)O)CC1,train,8,0,1,436563 +neg,NEG-C020642,O=S(=O)(O)CCO,train,5,0,1,404838 +neg,NEG-C020643,O=S(=O)(O)CCS,train,4,0,1,404834 +neg,NEG-C020644,O=S(=O)(O)CCSSCCS(=O)(=O)O,train,5,0,1,424567 +neg,NEG-C020645,O=S(=O)(O)NC1CCCCC1,train,5,0,1,429100 +neg,NEG-C020646,O=S(=O)(O)ON=C(Cc1ccccc1)SC1OC(CO)C(O)C(O)C1O,train,8,0,1,74993 +neg,NEG-C020647,O=S(=O)(O)Oc1c[nH]c2ccccc12,train,5,0,1,558863 +neg,NEG-C020649,O=S(=O)(O)c1cc(Cl)cc(Cl)c1O,train,5,0,1,500944 +neg,NEG-C020651,O=S(=O)(O)c1cc(O)ccc1O,train,26,0,1,429981 +neg,NEG-C020652,O=S(=O)(O)c1ccc(N=Nc2c(O)ccc3cc(S(=O)(=O)O)ccc23)cc1,train,5,0,1,117615 +neg,NEG-C020654,O=S(=O)(O)c1ccc2nc(-c3ccccc3)[nH]c2c1,train,16,0,1,36184 +neg,NEG-C020656,O=S(=O)(c1cc(Cl)ccc1F)N1CCCC(c2ncc[nH]2)C1,train,5,0,1,62862 +neg,NEG-C020658,O=S(=O)(c1ccc2c(c1)Cc1cc(S(=O)(=O)N3CCCC3)ccc1-2)N1CCCC1,train,4,0,1,317899 +neg,NEG-C020659,O=S(=O)(c1cccc(C(F)(F)F)c1)c1ccc(O)cn1,train,16,0,2,506460 +neg,NEG-C020660,O=S(=O)(c1cccc(C(F)F)c1)N1CCN(c2ncn[nH]2)CC1,train,8,0,1,507499 +neg,NEG-C020661,O=S(=O)(c1ccccc1)C1CCN(S(=O)(=O)Cc2cccc(F)c2)C1,train,6,0,1,467938 +neg,NEG-C020663,O=S(=O)(c1cccs1)N1CCCC2(C1)Nc1cccnc1N=C2NC1CCCC1,train,1,0,1,295540 +neg,NEG-C020664,O=S(=O)(c1cnccc1Nc1cccc(C(F)(F)F)c1)N1CCOCC1,train,5,0,1,126193 +neg,NEG-C020666,O=S1(=O)C[C@H](NCCc2c[nH]c3ccccc23)[C@@H](S(=O)(=O)c2ccc(Cl)cc2)C1,train,5,0,1,284106 +neg,NEG-C020668,O=S1(=O)C[C@H](NCCc2c[nH]c3ccccc23)[C@@H](S(=O)(=O)c2ccccc2)C1,train,5,0,1,287255 +neg,NEG-C020669,O=S1(=O)C[C@H](NCCc2c[nH]c3ccccc23)[C@@H](S(=O)(=O)c2cccs2)C1,train,5,0,1,530236 +neg,NEG-C020672,O=S1(=O)N=C(Nc2nnc(SCc3ccccc3Cl)s2)c2ccccc21,train,8,0,1,116387 +neg,NEG-C020674,O=S1(=O)OC(c2cc(Br)c(O)c(Br)c2)(c2cc(Br)c(O)c(Br)c2)c2ccccc21,train,5,0,1,238529 +neg,NEG-C020675,O=[N+]([O-])NC1=NCCN1Cc1ccc(Cl)nc1,train,5,0,1,558958 +neg,NEG-C020676,O=[N+]([O-])c1c(Nc2cc(F)cc(Cl)c2)ccc2nonc12,train,8,0,1,34300 +neg,NEG-C020678,O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1NNC(=S)Nc1ccc(F)cc1,train,5,0,1,80715 +neg,NEG-C020679,O=[N+]([O-])c1cc(Nc2ccc3nonc3c2[N+](=O)[O-])ccc1Cl,train,8,0,1,34308 +neg,NEG-C020680,O=[N+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1,train,6,0,1,273772 +neg,NEG-C020681,O=[N+]([O-])c1ccc(CNc2nc(NCc3cccc(C(F)(F)F)c3)nc3nc[nH]c23)cc1,train,5,0,1,481382 +neg,NEG-C020683,O=[N+]([O-])c1ccc(NCc2ccccc2)c2nonc12,train,5,0,1,36219 +neg,NEG-C020685,O=[N+]([O-])c1ccc(O)c2ncccc12,train,4,0,1,559519 +neg,NEG-C020686,O=[N+]([O-])c1ccc2nc(-c3ccc(Cl)cc3)[nH]c2c1,train,8,0,1,54221 +neg,NEG-C020687,O=[N+]([O-])c1ccc2nc(COCc3nc4ccc([N+](=O)[O-])cc4[nH]3)[nH]c2c1,train,16,0,1,460872 +neg,NEG-C020688,O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1ccc(Br)cc1,train,8,0,1,34889 +neg,NEG-C020689,O=c1[nH][nH]c2cc(F)ccc12,train,5,0,1,432477 +neg,NEG-C020690,O=c1[nH]c(-c2ccc(C(F)(F)F)cc2)nc2c1CSCC2,train,5,0,1,56392 +neg,NEG-C020691,O=c1[nH]c(-c2ccnc(-n3cccn3)c2)nc2cc(-c3ccc(F)cc3)sc12,train,5,0,1,273513 +neg,NEG-C020694,O=c1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1,train,8,0,1,2908 +neg,NEG-C020695,O=c1[nH]c(=O)c2sc3nc(Cc4ccccc4)cc(C(F)(F)F)c3c2[nH]1,train,16,0,2,155642 +neg,NEG-C020696,O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1/C=C/Br,train,5,0,1,13904 +neg,NEG-C020697,O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1F,train,5,0,1,440056 +neg,NEG-C020698,O=c1[nH]c(=O)n([C@H]2CC[C@@H](CO)O2)cc1I,train,5,0,1,440096 +neg,NEG-C020701,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1C(F)(F)F,train,28,0,1,1309 +neg,NEG-C020702,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1Cl,train,5,0,1,439915 +neg,NEG-C020706,O=c1[nH]c(=S)[nH]c2nc(-c3ccccc3)c(-c3ccccc3)nc12,train,7,0,1,471811 +neg,NEG-C020707,O=c1[nH]c(=S)[nH]c2scc(-c3ccc(Br)cc3)c12,train,16,0,2,34375 +neg,NEG-C020709,O=c1[nH]c(C2CC2)nc2c1CN(c1ccc(C(F)(F)F)cn1)C2,train,5,0,1,85771 +neg,NEG-C020710,O=c1[nH]c(C2CCOCC2)nc2cc(-c3ccc(F)cc3)sc12,train,5,0,1,522215 +neg,NEG-C020713,O=c1[nH]c(Cc2cccc3c2OCO3)nc2cc(Cl)ccc12,train,5,0,1,116337 +neg,NEG-C020714,O=c1[nH]c(Cc2ccccc2)nc2scc(-c3ccccc3)c12,train,6,0,1,532492 +neg,NEG-C020715,O=c1[nH]c(N2CCC3(CC2)CN(CCO)c2cc(F)cc(F)c23)nc2c1CCCC2,train,5,0,1,340534 +neg,NEG-C020717,O=c1[nH]c(N2CCN(Cc3cocn3)CC2)nc(C2CC2)c1F,train,8,0,1,458759 +neg,NEG-C020719,O=c1[nH]c(NC2CCCCC2)nc2scc(-c3ccccc3)c12,train,12,0,2,214099 +neg,NEG-C020720,O=c1[nH]c(O)c(/C=C2\C=Nc3ccccc32)[nH]1,train,5,0,1,35330 +neg,NEG-C020721,O=c1[nH]c(SCCOc2ccc(Cl)cc2)nc(O)c1Cc1ccccc1,train,8,0,1,242855 +neg,NEG-C020722,O=c1[nH]c(SCc2ccccc2)nc2sc3c(c12)CCCC3,train,5,0,1,164898 +neg,NEG-C020723,O=c1[nH]c2c(c3ccccc13)Cc1cc(S(=O)(=O)NCCCN3CCOCC3)ccc1-2,train,7,0,1,547174 +neg,NEG-C020724,O=c1[nH]c2c(cnn2-c2ccccc2)c(O)c1-c1ccccc1,train,8,0,1,199187 +neg,NEG-C020725,O=c1[nH]c2c(oc3ccc(Cl)cc32)c(=O)n1-c1ccccc1,train,8,0,1,155523 +neg,NEG-C020726,O=c1[nH]c2cc(C(F)(F)F)c(N3CCOCC3)cc2n(CP(=O)(O)O)c1=O,train,16,0,1,63401 +neg,NEG-C020727,O=c1[nH]c2cc(C(F)(F)F)ccc2n1-c1cc(C(F)(F)F)ccc1O,train,8,0,1,115439 +neg,NEG-C020730,O=c1[nH]c2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]c1=O,train,5,0,1,436720 +neg,NEG-C020734,O=c1[nH]c2ccc(S(=O)(=O)N3CCOC4(CCCC4)C3)cc2o1,train,8,0,1,99751 +neg,NEG-C020737,O=c1[nH]c2ccccc2c(-c2cccc(O)c2)c1O,train,4,0,1,82983 +neg,NEG-C020738,O=c1[nH]c2ccccc2c(=O)n1-c1ccc(Br)cc1,train,8,0,1,80352 +neg,NEG-C020741,O=c1[nH]c2ccccc2c(=O)n1CCSC1=NCCS1,train,10,0,1,40312 +neg,NEG-C020742,O=c1[nH]c2ccccc2c(=O)n1CCSc1ccc(F)cc1,train,8,0,1,119137 +neg,NEG-C020743,O=c1[nH]c2ccccc2c(=O)n1CCSc1ncccn1,train,5,0,1,509133 +neg,NEG-C020744,O=c1[nH]c2ccccc2n1C1CCN(Cc2ccc(-c3[nH]c4cc5ncnc5cc4nc3-c3ccccc3)cc2)CC1,train,6,0,1,413650 +neg,NEG-C020745,O=c1[nH]c2ccccc2n1CCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1,train,4,0,1,337128 +neg,NEG-C020747,O=c1[nH]c2nc(NCc3ccccc3Cl)ncc2c(=O)n1C1CCCC1,train,5,0,1,208970 +neg,NEG-C020748,O=c1[nH]cc(CO)c(=O)[nH]1,train,5,0,1,427643 +neg,NEG-C020749,O=c1[nH]cc(F)c(=O)[nH]1,train,8,0,1,500179 +neg,NEG-C020750,O=c1[nH]cc(S(=O)(=O)N2CCc3ccccc3C2)c(=O)[nH]1,train,8,0,1,40572 +neg,NEG-C020752,O=c1[nH]cc([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1,train,5,0,1,441377 +neg,NEG-C020753,O=c1[nH]ccc2c(O)cccc12,train,5,0,1,444858 +neg,NEG-C020754,O=c1[nH]ccc2c(S(=O)(=O)N3CCCNCC3)cccc12,train,10,0,1,69119 +neg,NEG-C020755,O=c1[nH]cccc1-c1nc(-c2ccccc2Br)no1,train,4,0,1,54130 +neg,NEG-C020756,O=c1[nH]cnc2c(N3CCC(c4ccc(F)c(F)c4)CC3)nccc12,train,5,0,1,203429 +neg,NEG-C020757,O=c1[nH]n(CC2COC3(CCCCC3)O2)c(=O)c2ccccc12,train,10,0,1,524681 +neg,NEG-C020758,O=c1[nH]n2c(=O)c3c([nH]c2c1Cc1cccc(Br)c1)CCCC3,train,5,0,1,163154 +neg,NEG-C020759,O=c1[nH]nc(C2C(C3CC3)CCN2c2ncnc3ccccc23)[nH]1,train,5,0,1,173114 +neg,NEG-C020760,O=c1[nH]nc(CNc2nc(C3CC3)nc3c2CCC3)[nH]1,train,8,0,1,451948 +neg,NEG-C020762,O=c1[nH]nc(SCc2cccc(F)c2)n2nc(-c3ccc(F)cc3)cc12,train,5,0,1,198347 +neg,NEG-C020763,O=c1[nH]nc(Sc2ncc([N+](=O)[O-])s2)n1-c1ccc2c(c1)OCCO2,train,4,0,1,453125 +neg,NEG-C020764,O=c1c(-c2c(O)cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,train,5,0,1,404884 +neg,NEG-C020766,O=c1c(-c2ccc(O)c(O)c2)coc2cc(O)ccc12,train,6,0,1,81707 +neg,NEG-C020768,O=c1c(-c2ccc(O)cc2)coc2c(C3OC(CO)C(O)C(OC4OCC(O)C(O)C4O)C3O)c(O)cc(O)c12,train,5,0,1,551290 +neg,NEG-C020769,O=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12,train,8,0,1,309452 +neg,NEG-C020770,O=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12,train,13,0,1,309876 +neg,NEG-C020772,O=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@H](CO[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12,train,8,0,1,551184 +neg,NEG-C020773,O=c1c(-c2ccc(O)cc2)coc2cc(O)c(O)cc12,train,6,0,1,81721 +neg,NEG-C020774,O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12,train,5,0,1,81552 +neg,NEG-C020776,O=c1c(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)coc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12,train,6,0,1,552350 +neg,NEG-C020779,O=c1c(-c2ccccc2)c(O)c2c(n1-c1ccccc1)CCCC2,train,7,0,1,307566 +neg,NEG-C020780,O=c1c(-c2ccccc2)coc2cc(O)ccc12,train,6,0,1,81304 +neg,NEG-C020781,O=c1c(-n2ccnn2)c[nH]n1-c1cc(N2CCOCC2)ncn1,train,5,0,1,42613 +neg,NEG-C020782,O=c1c(CCCOCc2ccccc2)c(O)[nH]c2ccccc12,train,16,0,1,250611 +neg,NEG-C020784,O=c1c(Cl)c(Cl)cnn1-c1ccc(S(=O)(=O)NC2CCC(CO)CC2)cc1,train,8,0,1,173815 +neg,NEG-C020786,O=c1c(N=Nc2ccc(S(=O)(=O)O)cc2)c(-c2ccc([N+](=O)[O-])cc2)[nH]n1-c1ccccc1,train,8,0,1,541189 +neg,NEG-C020787,O=c1c(N=Nc2nccs2)c(-c2ccccc2)[nH]n1-c1nc(-c2ccccc2)cs1,train,5,0,1,302680 +neg,NEG-C020788,O=c1c(O)c(-c2c(O)cccc2O)oc2cc(O)cc(O)c12,train,5,0,1,81895 +neg,NEG-C020790,O=c1c(O)c(-c2ccc(O)c(O)c2)oc2c(O)c(O)cc(O)c12,train,5,0,1,81911 +neg,NEG-C020793,O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)ccc12,train,8,0,1,81751 +neg,NEG-C020794,O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c(O)c12,train,8,0,1,309649 +neg,NEG-C020795,O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,train,8,0,1,309616 +neg,NEG-C020797,O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)ccc12,train,7,0,1,81562 +neg,NEG-C020798,O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,train,8,0,1,486530 +neg,NEG-C020799,O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,train,5,0,1,486423 +neg,NEG-C020800,O=c1c(O)c(-c2ccc(O)cc2)oc2ccccc12,train,5,0,1,81385 +neg,NEG-C020801,O=c1c(O)c(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c2)oc2cc(O)cc(O)c12,train,5,0,1,309563 +neg,NEG-C020802,O=c1c(O)c(-c2ccccc2)oc2cc(O)cc(O)c12,train,12,0,1,81585 +neg,NEG-C020803,O=c1c(O)c(-c2ccccc2)oc2cc(O)ccc12,train,6,0,1,81483 +neg,NEG-C020805,O=c1c(OC2OC(CO)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,train,5,0,1,393919 +neg,NEG-C020806,O=c1c(OC2OC(CO)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,train,5,0,1,413036 +neg,NEG-C020808,O=c1c(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,train,10,0,1,394132 +neg,NEG-C020809,O=c1c(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,train,5,0,1,278693 +neg,NEG-C020810,O=c1c(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,train,5,0,1,537791 +neg,NEG-C020811,O=c1c(O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,train,8,0,1,278712 +neg,NEG-C020812,O=c1c(O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,train,5,0,1,537786 +neg,NEG-C020813,O=c1c(O[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,train,10,0,1,278702 +neg,NEG-C020814,O=c1c(O[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,train,8,0,1,537819 +neg,NEG-C020815,O=c1c(O[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,train,5,0,1,377720 +neg,NEG-C020816,O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12,train,8,0,1,309700 +neg,NEG-C020817,O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,train,18,0,1,309518 +neg,NEG-C020818,O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,train,8,0,1,413048 +neg,NEG-C020820,O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,train,13,0,1,486317 +neg,NEG-C020822,O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c2)oc2cc(O)cc(O)c12,train,8,0,1,394142 +neg,NEG-C020823,O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,train,5,0,1,386570 +neg,NEG-C020824,O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,train,8,0,1,394119 +neg,NEG-C020825,O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,train,8,0,1,394045 +neg,NEG-C020828,O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,train,5,0,1,410911 +neg,NEG-C020829,O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,train,4,0,1,410901 +neg,NEG-C020830,O=c1c(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12,train,5,0,1,309669 +neg,NEG-C020831,O=c1c(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,train,13,0,1,309505 +neg,NEG-C020836,O=c1c(O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,train,5,0,1,537796 +neg,NEG-C020837,O=c1c2[nH]c3ccc(F)cc3c2ncn1/N=C/c1ccc(Br)cc1,train,3,0,1,155600 +neg,NEG-C020838,O=c1c2[nH]c3ccccc3c2nc(SCc2ccccn2)n1-c1ccccc1F,train,2,0,1,328134 +neg,NEG-C020839,O=c1c2c(O)cc(O)cc2oc2c(O)ccc(O)c12,train,6,0,1,508662 +neg,NEG-C020840,O=c1c2c(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2oc2c(O)ccc(O)c12,train,8,0,1,247671 +neg,NEG-C020841,O=c1c2c(O)cccc2oc2cc(NS(=O)(=O)c3cccc(Cl)c3F)cc(O)c12,train,8,0,1,238550 +neg,NEG-C020842,O=c1c2c(c1=O)N(CCP(=O)(O)O)CCCN2,train,5,0,1,441624 +neg,NEG-C020843,O=c1c2c(nc3cc[nH]n13)CCN(S(=O)(=O)c1cc(F)cc(F)c1)C2,train,8,0,1,83522 +neg,NEG-C020844,O=c1c2c(nc3cc[nH]n13)CCN(S(=O)(=O)c1ccc(C(F)(F)F)cc1)C2,train,5,0,1,119068 +neg,NEG-C020845,O=c1c2cc(O)c(O)cc2oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12,train,5,0,1,247656 +neg,NEG-C020847,O=c1c2cc(O)c(O)cc2oc2cc(O)cc(O)c12,train,6,0,1,508668 +neg,NEG-C020849,O=c1c2cc(O)ccc2oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12,train,8,0,1,247638 +neg,NEG-C020850,O=c1c2cc(O)ccc2oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)c(O)c12,train,8,0,1,493993 +neg,NEG-C020851,O=c1c2cc(O)ccc2oc2cc(O)cc(O)c12,train,6,0,1,54443 +neg,NEG-C020852,O=c1c2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12,train,5,0,1,379308 +neg,NEG-C020853,O=c1c2cc([N+](=O)[O-])ccc2oc2cc(NS(=O)(=O)c3ccc(-c4ccccc4)cc3)cc(O)c12,train,6,0,1,494484 +neg,NEG-C020854,O=c1c2ccc(Cl)cc2nc2sc(Nc3cc(F)ccc3F)nn12,train,5,0,1,115384 +neg,NEG-C020855,O=c1c2ccccc2[nH]c(=S)n1Cc1ccccc1Cl,train,2,0,1,82374 +neg,NEG-C020857,O=c1c2ccccc2c(CNS(=O)(=O)c2cccc(Cl)c2)nn1CCN1CCCC1,train,8,0,1,315135 +neg,NEG-C020858,O=c1c2ccccc2nc(S)n1-c1cccc2ccccc12,train,8,0,1,198449 +neg,NEG-C020859,O=c1c2cnc3nc(-c4ccc(Cl)cc4)nn3c2ccn1CCCO,train,6,0,1,158972 +neg,NEG-C020860,O=c1c2cnccc2cc2n1CCc1c-2[nH]c2ccccc12,train,6,0,1,199156 +neg,NEG-C020863,O=c1cc(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12,train,5,0,1,81890 +neg,NEG-C020864,O=c1cc(-c2ccc(O)c(O)c2)c2c(OC3OC(COC4OCC(O)C(O)C4O)C(O)C(O)C3O)cc(O)cc2o1,train,5,0,1,386552 +neg,NEG-C020865,O=c1cc(-c2ccc(O)c(O)c2)c2c(O[C@@H]3O[C@H](CO[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)cc2o1,train,4,0,1,386583 +neg,NEG-C020867,O=c1cc(-c2ccc(O)c(O)c2)oc2c(C3OC(CO)C(O)C(O)C3OC3OC(CO)C(O)C(O)C3O)c(O)cc(O)c12,train,8,0,1,394016 +neg,NEG-C020868,O=c1cc(-c2ccc(O)c(O)c2)oc2c(C3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12,train,5,0,1,486441 +neg,NEG-C020869,O=c1cc(-c2ccc(O)c(O)c2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12,train,13,0,2,486338 +neg,NEG-C020870,O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12,train,8,0,1,486454 +neg,NEG-C020871,O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12,train,8,0,1,486330 +neg,NEG-C020873,O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)ccc12,train,8,0,1,81645 +neg,NEG-C020874,O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c(O)c12,train,8,0,1,309608 +neg,NEG-C020875,O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,train,10,0,1,486312 +neg,NEG-C020878,O=c1cc(-c2ccc(O)c(O)c2O)oc2ccccc12,train,5,0,1,81590 +neg,NEG-C020879,O=c1cc(-c2ccc(O)cc2)oc2c(C3OC(CO)C(O)C(O)C3O)c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12,train,13,0,1,393509 +neg,NEG-C020880,O=c1cc(-c2ccc(O)cc2)oc2c(C3OC(CO)C(O)C(O)C3O)c(O)c(C3OCC(O)C(O)C3O)c(O)c12,train,5,0,1,551245 +neg,NEG-C020881,O=c1cc(-c2ccc(O)cc2)oc2c(C3OC(CO)C(O)C(O)C3OC3OC(CO)C(O)C(O)C3O)c(O)cc(O)c12,train,10,0,1,393530 +neg,NEG-C020882,O=c1cc(-c2ccc(O)cc2)oc2c(C3OCC(O)C(O)C3O)c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12,train,5,0,1,551275 +neg,NEG-C020883,O=c1cc(-c2ccc(O)cc2)oc2c(C3OCC(O)C(O)C3O)c(O)c(C3OCC(O)C(O)C3O)c(O)c12,train,5,0,1,377692 +neg,NEG-C020884,O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12,train,8,0,1,551383 +neg,NEG-C020885,O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12,train,6,0,1,551229 +neg,NEG-C020886,O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c(O)c12,train,8,0,1,551375 +neg,NEG-C020887,O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c12,train,4,0,1,551235 +neg,NEG-C020888,O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12,train,5,0,1,393429 +neg,NEG-C020889,O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12,train,4,0,1,309337 +neg,NEG-C020890,O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12,train,8,0,1,309936 +neg,NEG-C020891,O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)c(O)cc(O)c12,train,8,0,1,393488 +neg,NEG-C020892,O=c1cc(-c2ccc(O)cc2)oc2cc(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12,train,5,0,1,309419 +neg,NEG-C020893,O=c1cc(-c2ccc(O)cc2)oc2cc(O)c(O)c(O)c12,train,5,0,1,81746 +neg,NEG-C020894,O=c1cc(-c2ccc(O)cc2)oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12,train,5,0,1,309316 +neg,NEG-C020895,O=c1cc(-c2ccc(O)cc2)oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c12,train,5,0,1,551285 +neg,NEG-C020897,O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,train,8,0,1,81569 +neg,NEG-C020899,O=c1cc(-c2ccc(O)cc2)oc2cc(OC3OC(CO)C(O)C(O)C3OC3OCC(O)(CO)C3O)cc(O)c12,train,5,0,1,551250 +neg,NEG-C020900,O=c1cc(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12,train,6,0,1,393714 +neg,NEG-C020901,O=c1cc(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,train,13,0,1,309298 +neg,NEG-C020902,O=c1cc(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)cc(O)c12,train,4,0,1,551364 +neg,NEG-C020903,O=c1cc(-c2ccc(O)cc2)oc2cc(Oc3cc(O)c4c(c3O)O[C@H](c3ccc(O)cc3)[C@@H](O)C4)cc(O)c12,train,8,0,1,404995 +neg,NEG-C020904,O=c1cc(-c2ccc(O)cc2)oc2cccc(O)c12,train,8,0,1,81351 +neg,NEG-C020905,O=c1cc(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c2)oc2cc(O)cc(O)c12,train,6,0,1,486402 +neg,NEG-C020908,O=c1cc(-c2ccc([N+](=O)[O-])cc2)nc2c(-c3ccc(Cl)cc3)c(Cc3ccccc3)[nH]n12,train,4,0,1,494490 +neg,NEG-C020911,O=c1cc(-c2ccccc2)c2cc(O)c(O)cc2o1,train,6,0,1,81500 +neg,NEG-C020913,O=c1cc(-c2ccccc2)oc2c(C3OC(CO)C(O)C(O)C3O)c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12,train,5,0,1,552235 +neg,NEG-C020914,O=c1cc(-c2ccccc2)oc2c(C3OCC(O)C(O)C3O)c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12,train,6,0,1,551141 +neg,NEG-C020916,O=c1cc(-c2ccccc2)oc2c(O)c(O)ccc12,train,8,0,1,81363 +neg,NEG-C020917,O=c1cc(-c2ccccc2)oc2c([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12,train,8,0,1,551176 +neg,NEG-C020918,O=c1cc(-c2ccccc2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c12,train,8,0,1,551168 +neg,NEG-C020919,O=c1cc(-c2ccccc2)oc2cc(O)c(O)c(O)c12,train,16,0,1,81577 +neg,NEG-C020920,O=c1cc(-c2ccccc2)oc2cc(O)cc(O)c12,train,8,0,1,81377 +neg,NEG-C020921,O=c1cc(-c2ccccc2)oc2cc(O)ccc12,train,6,0,1,81310 +neg,NEG-C020922,O=c1cc(-c2ccccc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c(O)c12,train,3,0,1,309342 +neg,NEG-C020924,O=c1cc(-c2ccccc2O)oc2ccc(O)cc12,train,8,0,1,81335 +neg,NEG-C020927,O=c1cc(C2CCN(C[C@@H](O)c3ccccc3)C2)[nH]c(=O)[nH]1,train,8,0,1,138333 +neg,NEG-C020928,O=c1cc(CCc2ccccc2)oc2c1[C@H](O)[C@@H](O)[C@@H](O)[C@@H]2O,train,2,0,1,173618 +neg,NEG-C020930,O=c1cc(CO)oc(CN2CCC(c3noc4cc(F)ccc34)CC2)c1O,train,8,0,1,533323 +neg,NEG-C020931,O=c1cc(CSCc2c(Cl)cccc2Cl)[nH]c(=O)[nH]1,train,5,0,1,448901 +neg,NEG-C020932,O=c1cc(CSCc2ccc(Cl)c(Cl)c2)[nH]c(=O)[nH]1,train,8,0,1,448888 +neg,NEG-C020934,O=c1cc(CSCc2cccc(C(F)(F)F)c2)[nH]c(=O)[nH]1,train,8,0,1,506730 +neg,NEG-C020936,O=c1cc(CSc2nnnn2-c2ccccc2)nc2nc(-c3ccccc3)[nH]n12,train,8,0,1,239649 +neg,NEG-C020937,O=c1cc(Cl)[nH]n(-c2ccccc2)c1=O,train,8,0,1,6700 +neg,NEG-C020938,O=c1cc(Cl)[nH]nc1Cl,train,8,0,1,500162 +neg,NEG-C020941,O=c1cc(Nc2cc(Cl)cc(Cl)c2)c2ccccc2o1,train,12,0,1,515472 +neg,NEG-C020943,O=c1cc(O)c(Cl)c[nH]1,train,5,0,1,427241 +neg,NEG-C020945,O=c1cc(O)c2ccccc2o1,train,5,0,1,444362 +neg,NEG-C020947,O=c1ccc(-c2ccc(Cl)cc2)nn1CCNS(=O)(=O)c1ccc2c(c1)CCCC2,train,5,0,1,333373 +neg,NEG-C020948,O=c1ccc(-c2ccccc2)nn1CCNS(=O)(=O)CCc1ccccc1,train,5,0,1,285031 +neg,NEG-C020949,O=c1ccc(-c2ccccc2)nn1CCNS(=O)(=O)c1ccc(OC(F)(F)F)cc1,train,8,0,1,241275 +neg,NEG-C020950,O=c1ccc(-c2noc(CCc3c[nH]c4ccccc34)n2)c[nH]1,train,5,0,1,159971 +neg,NEG-C020951,O=c1ccc2c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c(OC3OC(CO)C(O)C(O)C3O)c2o1,train,8,0,1,322457 +neg,NEG-C020952,O=c1ccc2c(O)c3ccoc3cc2o1,train,5,0,1,504839 +neg,NEG-C020954,O=c1ccc2cc(O)c(O)cc2o1,train,13,0,1,559543 +neg,NEG-C020956,O=c1ccc2cc(O)ccc2o1,train,8,0,1,444396 +neg,NEG-C020957,O=c1ccc2cc(OCCCCc3nnnn3C3CCCCC3)ccc2[nH]1,train,3,0,1,295456 +neg,NEG-C020958,O=c1ccc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2o1,train,13,0,1,458053 +neg,NEG-C020959,O=c1ccc2cc(S(=O)(=O)N3CCN(c4ccccn4)CC3)ccc2[nH]1,train,7,0,1,211673 +neg,NEG-C020961,O=c1ccc2ccc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2o1,train,5,0,1,458058 +neg,NEG-C020962,O=c1ccc2ccc(O)cc2o1,train,16,0,1,444367 +neg,NEG-C020964,O=c1ccc2ccc(Oc3cc4cc(O)c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc4oc3=O)cc2o1,train,6,0,1,362649 +neg,NEG-C020965,O=c1cccc2cc(O)c(O)c(O)c2c1O,train,5,0,1,20328 +neg,NEG-C020967,O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1,train,5,0,1,441410 +neg,NEG-C020969,O=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1,train,13,0,1,441634 +neg,NEG-C020970,O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1,train,5,0,1,442333 +neg,NEG-C020972,O=c1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1,train,5,0,1,441355 +neg,NEG-C020973,O=c1ccn([C@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)c(=O)[nH]1,train,5,0,1,441436 +neg,NEG-C020974,O=c1ccnc(S)[nH]1,train,4,0,1,424642 +neg,NEG-C020975,O=c1ccoc2cc(O)cc(O)c12,train,5,0,1,559569 +neg,NEG-C020976,O=c1ccoc2cc(O)ccc12,train,8,0,1,444375 +neg,NEG-C020977,O=c1cnc2cc(S(=O)(=O)N3CCCC(O)C3)ccc2[nH]1,train,8,0,1,43664 +neg,NEG-C020978,O=c1nc(-c2ccccc2)[nH]c2nc(N3CCOCC3)ncc12,train,4,0,1,461878 +neg,NEG-C020979,O=c1nc(CS(=O)(=O)c2ccccc2)[nH]c2ccccc12,train,8,0,1,84063 +neg,NEG-C020980,O=c1nc(Cc2csc3ccc(Cl)cc23)[nH]c2ccccc12,train,8,0,2,155987 +neg,NEG-C020981,O=c1nc(NCCc2ccccc2)[nH]nc1Cc1ccccc1,train,8,0,1,211391 +neg,NEG-C020984,O=c1nc(SCc2cccc3nsnc23)[nH]c2ccccc12,train,13,0,1,455818 +neg,NEG-C020985,O=c1nc(SCc2nc3ccccc3[nH]2)[nH]c2ccccc12,train,8,0,1,117681 +neg,NEG-C020986,O=c1nc(Sc2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)[nH]c2c1CCC2,train,5,0,1,328216 +neg,NEG-C020988,O=c1nc2[nH][nH]cc-2c(=O)[nH]1,train,5,0,1,427377 +neg,NEG-C020991,O=c1nc[nH]c2c([C@@H]3N[C@H](CO)[C@@H](O)[C@H]3O)c[nH]c12,train,8,0,1,448077 +neg,NEG-C020992,O=c1nc[nH]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,train,25,0,1,2836 +neg,NEG-C020993,O=c1nc[nH]c2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,train,13,0,1,3368 +neg,NEG-C020994,O=c1nc[nH]c2c1ncn2[C@H]1CC[C@@H](CO)O1,train,4,0,1,2803 +neg,NEG-C020995,O=c1nc[nH]c2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1,train,5,0,1,446897 +neg,NEG-C020996,O=c1nc[nH]c2nc[nH]c12,train,5,0,1,427354 +neg,NEG-C020997,O=c1ncnc2[nH]c(-c3ccccc3)c(-c3ccccc3)nc1-2,train,8,0,1,198489 +neg,NEG-C020998,O=c1oc(-c2ccc(C(F)(F)F)cc2)nn1Cc1cc(Cl)ccc1O,train,5,0,1,115825 +neg,NEG-C021000,O=c1oc2c(O)cc(O)cc2c2oc3cc(O)c(O)cc3c12,train,5,0,1,115513 +neg,NEG-C021001,O=c1oc2c(c(O)c1Cc1ccccc1)-c1ccccc1CC2,train,8,0,1,275875 +neg,NEG-C021003,O=c1oc2cc(O)ccc2c2cc(O)c(O)cc12,train,5,0,1,54438 +neg,NEG-C021005,O=c1oc2cc(O)ccc2c2oc3cc(O)ccc3c12,train,6,0,1,115473 +neg,NEG-C021007,O=c1oc2ccccc2c(O)c1Cc1c(O)c2ccccc2oc1=O,train,8,0,1,238789 +neg,NEG-C021008,O=c1oc2ccccc2c(O)c1Sc1ccc(Cl)cc1,train,8,0,1,460532 +neg,NEG-C021009,O=c1onc(Cc2ccc(F)cc2)n1Cc1nc(CC(F)(F)F)no1,train,5,0,1,453194 +neg,NEG-C021012,OC(CCNc1ncnc2ccc(Cl)cc12)c1ccsc1,train,16,0,2,86957 +neg,NEG-C021013,OC(CNCCc1c[nH]c2ccccc12)Cn1c2ccccc2c2ccccc21,train,6,0,1,376590 +neg,NEG-C021014,OC(CNc1ccc2nnc(C(F)(F)F)n2n1)c1ccccc1,train,8,0,1,57758 +neg,NEG-C021015,OC(CNc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F)(C(F)(F)F)C(F)(F)F,train,8,0,1,485305 +neg,NEG-C021016,OC(CNc1nc2ccccc2o1)c1ccc(-c2ccco2)s1,train,13,0,1,159642 +neg,NEG-C021017,OC(CNc1nc2cnccc2s1)(c1cccs1)C1CC1,train,8,0,1,91056 +neg,NEG-C021019,OC(CNc1ncc(F)cn1)c1ccc(C(F)(F)F)cc1,train,5,0,1,36907 +neg,NEG-C021020,OC(CNc1ncnc2ncccc12)(c1cccs1)C1CC1,train,8,0,1,128632 +neg,NEG-C021021,OC(CNc1ncnc2ncccc12)c1ccc2c(c1)CCO2,train,8,0,1,466958 +neg,NEG-C021022,OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F,train,10,0,1,38000 +neg,NEG-C021023,OC(c1ccc(-c2ccc(CN3CCN(Cc4ccncc4)CC3)cc2)c(F)c1)(C(F)(F)F)C(F)(F)F,train,5,0,1,384036 +neg,NEG-C021026,OC1(CCNc2c(F)cncc2Cl)CCOCC1,train,5,0,1,28853 +neg,NEG-C021027,OC1(CNc2nc3c(F)cccc3o2)CCCCC1,train,5,0,1,68382 +neg,NEG-C021028,OC1(CNc2ncnc3ccsc23)CCOc2ccccc21,train,16,0,2,124003 +neg,NEG-C021029,OC1(CNc2ncnc3sccc23)CCCCC1,train,8,0,1,47252 +neg,NEG-C021031,OC1CCC(Nc2cnc3cc(F)c(F)cc3n2)CC1,train,5,0,1,63278 +neg,NEG-C021032,OC1CCC(Nc2ncc3nc(Nc4c(F)cc(F)cc4F)n([C@H]4CCOC4)c3n2)CC1,train,8,0,1,315317 +neg,NEG-C021033,OC1CCC(Oc2cccc3cnc(Nc4ccc5nc[nH]c5c4)nc23)CC1,train,5,0,1,311614 +neg,NEG-C021035,OCC(O)C(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12,train,5,0,1,245991 +neg,NEG-C021036,OCC(O)[C@@H](O)[C@H](O)[C@H](O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,train,5,0,1,34055 +neg,NEG-C021037,OCC1(O)COc2cc(O)ccc2-c2cc(O)c(O)cc2C1,train,13,0,2,129079 +neg,NEG-C021039,OCC1(O)OC[C@@H](O)[C@H](O)[C@@H]1O,train,5,0,1,428942 +neg,NEG-C021040,OCC1OC(OCCc2ccc(O)c(O)c2)C(O)C(O)C1O,train,5,0,1,76351 +neg,NEG-C021041,OCC1OC(Oc2cc(O)c3c(c2)OC(c2ccc(O)cc2)C(O)C3)C(O)C1O,train,5,0,1,288559 +neg,NEG-C021042,OCC1OC(Oc2cc(O)cc(/C=C/c3ccc(OC4OC(CO)C(O)C(O)C4O)cc3O)c2)C(O)C(O)C1O,train,5,0,1,496326 +neg,NEG-C021043,OCC1OC(c2c(O)cc(C3C(c4ccc(O)cc4)OC(c4ccc(O)cc4)C3c3cc(O)c(C4OC(CO)C(O)C(O)C4O)c(O)c3)cc2O)C(O)C(O)C1O,train,5,0,1,419547 +neg,NEG-C021044,OCCC1CN(C(=S)Nc2ccccc2)CCN1Cc1ccncc1,train,5,0,1,265842 +neg,NEG-C021047,OCCNC1CCCc2c1[nH]c1ccc(-c3ccccc3)cc21,train,5,0,1,286721 +neg,NEG-C021048,OCCNc1nc(-c2ccccc2)nnc1-c1ccc(Cl)cc1,train,8,0,1,161334 +neg,NEG-C021049,OCCNc1nc(NC2CCCC2)nc2c1cnn2-c1ccc(F)cc1,train,6,0,1,220698 +neg,NEG-C021050,OCCNc1nc(NCc2ccc3c(c2)OCO3)nc2c1cnn2-c1ccc(F)cc1,train,5,0,1,306853 +neg,NEG-C021052,OCCc1ccc(O)c(O)c1,train,5,0,1,501538 +neg,NEG-C021054,OCCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c1,train,5,0,1,76366 +neg,NEG-C021055,OCCn1cc(Nc2ccc3nnc(-c4ccccc4)n3n2)cn1,train,8,0,1,124919 +neg,NEG-C021056,OCCn1cc(Nc2ccnc(-c3ccccc3)n2)cn1,train,8,0,1,91221 +neg,NEG-C021057,OCCn1cc(Nc2nc(-c3cccnc3)nc3c2CCC3)cn1,train,5,0,1,173119 +neg,NEG-C021058,OC[C@@H](O)C(O)[C@@H](O)CO,train,12,0,1,426985 +neg,NEG-C021059,OC[C@@H](O)C(O)[C@H](O)CO,train,5,0,1,427006 +neg,NEG-C021060,OC[C@@H](O)[C@@H](O)C(O)[C@H](O)[C@@H](O)CO,train,5,0,1,432184 +neg,NEG-C021061,OC[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO,train,5,0,1,429332 +neg,NEG-C021062,OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO,train,10,0,1,429308 +neg,NEG-C021063,OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,train,10,0,1,429287 +neg,NEG-C021066,OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)CO,train,4,0,1,429296 +neg,NEG-C021067,OC[C@@]1(O)CO[C@@H](OC[C@H]2O[C@@H](OCCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O,train,5,0,1,536801 +neg,NEG-C021068,OC[C@@]1(O)CO[C@@H](OC[C@H]2O[C@@H](OCc3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O,train,5,0,1,235605 +neg,NEG-C021070,OC[C@@]1(O)CO[C@@H](Oc2cc(O)c3c(c2)O[C@H](c2ccc(O)c(O)c2)[C@@H](O)C3)[C@@H]1O,train,5,0,1,288299 +neg,NEG-C021072,OC[C@@]1(O)CO[C@H](OC[C@H]2O[C@@H](OC(CCCCc3ccc(O)cc3)CCc3ccc(O)cc3)[C@H](O[C@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@@H]2O)[C@@H]1O,train,5,0,1,415438 +neg,NEG-C021074,OC[C@H](O)C(O)[C@@H](O)CO,train,8,0,1,426990 +neg,NEG-C021075,OC[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O,train,9,0,1,428883 +neg,NEG-C021076,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O,train,5,0,1,428887 +neg,NEG-C021078,OC[C@H]1O[C@@H](OC(CCCCc2ccc(O)cc2)CCc2ccc(O)cc2)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@@H]1O,train,5,0,1,553890 +neg,NEG-C021079,OC[C@H]1O[C@@H](OCCc2ccc(O)cc2)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@@H]1O,train,5,0,1,536791 +neg,NEG-C021082,OC[C@H]1O[C@@H](OCc2ccccc2)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,train,5,0,1,235618 +neg,NEG-C021083,OC[C@H]1O[C@@H](O[C@@H]2OCC[C@H]3[C@H](O)[C@@H]4O[C@]4(CO)[C@@H]23)[C@H](O)[C@@H](O)[C@@H]1O,train,5,0,1,114074 +neg,NEG-C021084,OC[C@H]1O[C@@H](O[C@H](CCCCc2ccc(O)c(O)c2)CCc2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O,train,6,0,1,381873 +neg,NEG-C021086,OC[C@H]1O[C@@H](Oc2c(O)cc(O)cc2C=Cc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,train,8,0,1,288582 +neg,NEG-C021087,OC[C@H]1O[C@@H](Oc2c[nH]c3ccc(Br)c(Cl)c23)[C@H](O)[C@@H](O)[C@H]1O,train,5,0,1,62528 +neg,NEG-C021088,OC[C@H]1O[C@@H](Oc2cc(/C=C/c3cc(O)cc(O)c3)ccc2O)[C@H](O)[C@@H](O)[C@@H]1O,train,8,0,1,288521 +neg,NEG-C021090,OC[C@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O)c(O)c3)c2)[C@H](O)[C@@H](O)[C@@H]1O,train,5,0,1,288531 +neg,NEG-C021091,OC[C@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O,train,9,0,1,288448 +neg,NEG-C021093,OC[C@H]1O[C@@H](Oc2ccc(O)c3cccc(O)c23)[C@H](O)[C@@H](O)[C@@H]1O,train,4,0,1,136353 +neg,NEG-C021095,OC[C@H]1O[C@@H](n2cnc3c(=S)nc[nH]c32)[C@H](O)[C@@H]1O,train,5,0,1,502776 +neg,NEG-C021096,OC[C@H]1O[C@@H](n2cnc3c(NCCc4c[nH]c5ccccc45)ncnc32)[C@H](O)[C@@H]1O,train,4,0,1,288206 +neg,NEG-C021097,OC[C@H]1O[C@@H](n2cnc3c(NCc4ccc(O)cc4)ncnc32)[C@H](O)[C@@H]1O,train,1,0,1,177564 +neg,NEG-C021099,OC[C@H]1O[C@@H](n2cnc3c2NC=NC[C@H]3O)C[C@@H]1O,train,10,0,1,17659 +neg,NEG-C021100,OC[C@H]1O[C@@H](n2ncc3c(O)ncnc32)[C@H](O)[C@@H]1O,train,21,0,2,2841 +neg,NEG-C021102,OC[C@H]1O[C@@](CO)(OC[C@@]2(OC[C@@]3(OC[C@@]4(OC[C@@]5(OC[C@@]6(O[C@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)O[C@H](CO)[C@@H](O)[C@@H]6O)O[C@H](CO)[C@@H](O)[C@@H]5O)O[C@H](CO)[C@@H](O)[C@@H]4O)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O,train,4,0,1,499824 +neg,NEG-C021104,OC[C@H]1O[C@@](CO)(OC[C@@]2(OC[C@@]3(OC[C@@]4(O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)O[C@H](CO)[C@@H](O)[C@@H]4O)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O,train,5,0,1,407839 +neg,NEG-C021105,OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,train,16,0,1,33551 +neg,NEG-C021106,OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,train,5,0,1,238233 +neg,NEG-C021108,OC[C@H]1O[C@H](OC2[C@@H](O)[C@H](O)C(O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O,train,5,0,1,33716 +neg,NEG-C021109,OC[C@H]1O[C@H](OC[C@H]2OC(O)(CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,train,5,0,1,33776 +neg,NEG-C021111,OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3O[C@H](OC[C@H]4OC(O)[C@H](O)[C@@H](O)[C@@H]4O)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,train,5,0,1,373129 +neg,NEG-C021112,OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3O[C@H](O[C@]4(CO)O[C@H](CO)[C@@H](O)[C@@H]4O)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O,train,3,0,1,373154 +neg,NEG-C021115,OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,train,10,0,1,373144 +neg,NEG-C021116,OC[C@H]1O[C@H](O[C@]2(CCl)O[C@H](CCl)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1Cl,train,2,0,1,31911 +neg,NEG-C021117,OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O,train,26,0,1,382565 +neg,NEG-C021119,OCc1ccc(O)cn1,train,5,0,1,430181 +neg,NEG-C021121,O[C@@](Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2ccc(OCC(F)(F)F)cc2)cn1,train,10,0,1,347641 +neg,NEG-C021126,O[C@H]1CC(Cn2ccnc2)C[C@@H]1Nc1nccc2c(Br)cncc12,train,5,0,1,169863 +neg,NEG-C021128,Oc1c(Br)cc(Br)cc1Br,train,8,0,1,500931 +neg,NEG-C021130,Oc1c(C(c2ccsc2)N2CCCCC2)sc2ncnn12,train,8,0,1,67375 +neg,NEG-C021131,Oc1c(Cl)c2nc3ccccc3nc2c2ccccc12,train,3,0,1,155516 +neg,NEG-C021132,Oc1c(Cl)cc(Br)cc1Br,train,4,0,1,429377 +neg,NEG-C021133,Oc1c(Cl)cc(Cl)cc1CNc1ccc2n[nH]nc2c1,train,5,0,1,35749 +neg,NEG-C021135,Oc1c(F)cc(-c2cnccc2-c2ccc(N3CCOCC3)cc2)cc1F,train,6,0,1,541306 +neg,NEG-C021136,Oc1c(F)cc2ccccc2c1-c1c(O)c(F)cc2ccccc12,train,6,0,1,481169 +neg,NEG-C021138,Oc1cc(-c2nc(-c3ccccc3)[nH]c2-c2ccncc2)ccc1Cl,train,4,0,1,273962 +neg,NEG-C021140,Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl,train,3,0,1,34419 +neg,NEG-C021141,Oc1cc(O)c(Br)c(O)c1,train,5,0,1,429538 +neg,NEG-C021142,Oc1cc(O)c(Br)c(O)c1Br,train,5,0,1,429408 +neg,NEG-C021143,Oc1cc(O)c2c(c1)CCCCCCCCCC=CCCCc1cc(O)c-2c(O)c1,train,7,0,1,551714 +neg,NEG-C021144,Oc1cc(O)c2c(c1)OC1(c3ccc(O)c(O)c3)Oc3cc(O)c4c(c3C2C1O)OC(c1ccc(O)c(O)c1)C(O)C4,train,8,0,1,405201 +neg,NEG-C021145,Oc1cc(O)c2c(c1)O[C@@H](c1cc(O)c(O)c(O)c1)[C@@H](O)C2,train,5,0,1,88941 +neg,NEG-C021149,Oc1cc(O)c2c(c1)O[C@@]1(c3ccc(O)c(O)c3)Oc3cc(O)c4c(c3[C@@H]2[C@H]1O)O[C@H](c1ccc(O)c(O)c1)[C@H](O)[C@H]4c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2,train,8,0,1,422382 +neg,NEG-C021150,Oc1cc(O)c2c(c1)O[C@H](c1cc(O)c(O)c(O)c1)[C@@H](O)C2,train,8,0,1,88951 +neg,NEG-C021151,Oc1cc(O)c2c(c1)O[C@H](c1cc(O)c(O)c(O)c1)[C@H](O)C2,train,5,0,1,88921 +neg,NEG-C021152,Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2,train,21,0,1,88855 +neg,NEG-C021155,Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)[C@H]2c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2,train,8,0,1,405354 +neg,NEG-C021156,Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)[C@H]2c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2,train,5,0,1,405326 +neg,NEG-C021157,Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)[C@H]2c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@H](O)[C@H]2c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2,train,5,0,1,422398 +neg,NEG-C021158,Oc1cc(O)cc(-c2cc3ccc(O)cc3o2)c1,train,10,0,1,55814 +neg,NEG-C021161,Oc1cc(O)cc(/C=C/c2ccc(O)cc2O)c1,train,8,0,1,58438 +neg,NEG-C021162,Oc1cc(O)cc(/C=C/c2ccccc2)c1,train,5,0,1,58377 +neg,NEG-C021163,Oc1cc(O)cc(/C=C/c2ccnc3ccccc23)c1,train,8,0,1,158265 +neg,NEG-C021165,Oc1cc(O)cc(CCCCCCCCCCc2cc(O)cc(O)c2)c1,train,5,0,1,345528 +neg,NEG-C021166,Oc1cc2c(cc1O)C(c1ccccc1)CNCC2,train,5,0,1,132442 +neg,NEG-C021170,Oc1ccc(-c2csc(=Nc3ccccc3)n2CCc2ccccc2)c(O)c1,train,5,0,1,349136 +neg,NEG-C021171,Oc1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1,train,4,0,1,274085 +neg,NEG-C021173,Oc1ccc(-c2nc3ccccc3n2Cc2ccccc2)cc1,train,8,0,1,275424 +neg,NEG-C021174,Oc1ccc(/C=C/c2cc(O)cc(F)c2)cc1,train,5,0,1,56542 +neg,NEG-C021175,Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1,train,10,0,1,58392 +neg,NEG-C021176,Oc1ccc(/C=C/c2cc(O)cc3c2[C@H](c2cc(O)cc(O)c2)[C@H](c2ccc(O)cc2)O3)cc1,train,5,0,1,397598 +neg,NEG-C021177,Oc1ccc(C2CNCCc3c2cc(O)c(O)c3Cl)cc1,train,8,0,1,125942 +neg,NEG-C021178,Oc1ccc(C2COc3cc(O)ccc3C2)c(O)c1,train,5,0,1,88741 +neg,NEG-C021179,Oc1ccc(CCC(O)CC(O)CCc2ccc(O)c(O)c2)cc1,train,5,0,1,266261 +neg,NEG-C021182,Oc1ccc(CCc2cc(O)cc(O)c2)cc1,train,4,0,1,62406 +neg,NEG-C021183,Oc1ccc(Cl)cc1Cc1cc(Cl)ccc1O,train,5,0,1,35831 +neg,NEG-C021185,Oc1ccc(Sc2ccc3nnc(-c4ccccc4)n3n2)cc1,train,8,0,1,157033 +neg,NEG-C021190,Oc1cccc(Nc2nc(NCC3CCCO3)c3ccccc3n2)c1,train,5,0,1,253909 +neg,NEG-C021191,Oc1cccc(Nc2ncc(F)c(Nc3cccc(O)c3)n2)c1,train,8,0,1,119258 +neg,NEG-C021192,Oc1cnc2c(O)cccc2c1,train,5,0,1,444868 +neg,NEG-C021193,S=C(NCC1(c2ccccc2)CCOCC1)Nc1ccccc1,train,8,0,1,259494 +neg,NEG-C021195,S=C(NCC1CCCO1)Nc1ccc(Oc2ccccc2)cc1,train,8,0,1,217175 +neg,NEG-C021197,S=C(NCCc1ccccn1)Nc1ccc(Cl)c(Cl)c1,train,8,0,1,58711 +neg,NEG-C021198,S=C(NCc1ccc2c(c1)OCO2)N1CCN(c2ncnc3c2oc2ccccc23)CC1,train,5,0,1,350175 +neg,NEG-C021199,S=C(NCc1ccc2c(c1)OCO2)Nc1ccc(Cl)cc1,train,8,0,1,85204 +neg,NEG-C021200,S=C(NCc1cccc(Cl)c1)Nc1ccc(Cl)cc1,train,8,0,1,57120 +neg,NEG-C021201,S=C(NCc1ccccc1)NNc1nc(N2CCCC2)nc(N2CCCC2)n1,train,5,0,1,269658 +neg,NEG-C021204,S=C(Nc1ccc(Cl)cc1)Nc1ccc(Br)cn1,train,5,0,1,34871 +neg,NEG-C021205,S=C(Nc1ccccc1)Nc1ccccc1Br,train,5,0,1,451084 +neg,NEG-C021206,S=c1[nH]c2cc(Br)ccc2n1Cc1ccccc1,train,5,0,1,453290 +neg,NEG-C021207,S=c1[nH]cc(-c2ccccc2)n1-c1cccc(Cl)c1,train,1,0,1,82436 +neg,NEG-C021208,S=c1[nH]nc(-c2ccncc2)n1/N=C/c1ccccc1Cl,train,6,0,1,55292 +neg,NEG-C021209,S=c1[nH]nc(CN2c3ccccc3Sc3ccccc32)o1,train,8,0,1,82845 +neg,NEG-C021210,S=c1[nH]nc(Cn2nnc3ccccc32)n1C1CCCCC1,train,5,0,1,101418 +neg,NEG-C021211,S=c1nc2[nH]c(N(Cc3ccccc3)Cc3ccccc3)ncc-2c(=S)[nH]1,train,2,0,1,276910 +neg,NEG-C021213,Sc1nc2ccccc2s1,train,5,0,1,432727 +neg,NEG-C021214,Sc1ncnc2nc[nH]c12,train,15,0,1,427387 +neg,NEG-C021215,[N-]=[N+]=NCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21,train,2,0,1,53217 +neg,NEG-C021217,[N-]=[N+]=N[C@H]1[C@@H](O)[C@H](n2cc(F)c(N)nc2=O)O[C@@H]1CO,train,5,0,1,440063 +neg,NEG-C021218,[N-]=[N+]=N[C@]1(CO)O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O,train,1,0,1,441492 +neg,NEG-C021219,[N-]=[N+]=Nc1ccccc1COC(=O)NCCCC[C@H](N)C(=O)O,train,5,0,1,74276 +neg,NEG-C021220,[O-][S+](c1cc(Cl)cc(Cl)c1O)c1cc(Cl)cc(Cl)c1O,train,5,0,1,34286 +neg,NEG-C021221,[O-][n+]1cccc(-c2nc3c(Cl)cccc3cc2[C@@H](Nc2ncnc3cccnc23)C(F)(F)F)c1,train,5,0,1,491429 +neg,NEG-C021222,c1cc(-c2csc(N3CCOCC3)n2)cc(-n2cnnn2)c1,train,4,0,1,62196 +neg,NEG-C021224,c1cc(-c2nc3ccc(-c4ccc5nc(-c6ccncc6)[nH]c5c4)cc3[nH]2)ccn1,train,5,0,1,361596 +neg,NEG-C021225,c1cc(CNC(c2ncc[nH]2)C2CCCCC2)cc(N2CCCC2)n1,train,4,0,1,300291 +neg,NEG-C021226,c1cc(NCc2ccc(C3CCC3)nc2)cc(-c2ncn[nH]2)c1,train,5,0,1,214369 +neg,NEG-C021227,c1cc(NCc2ccc3c(c2)OCO3)cc(-c2nc3ccccc3[nH]2)c1,train,14,0,2,485665 +neg,NEG-C021228,c1cc(Nc2cc(C3CC3)[nH]n2)nc(Nc2ccc3nc[nH]c3c2)n1,train,8,0,1,165740 +neg,NEG-C021229,c1cc(Nc2nc3ccccc3[nH]2)cc(-c2nc3ccccc3[nH]2)c1,train,8,0,1,274883 +neg,NEG-C021230,c1cc(OCCN2CCCCC2)cc(-c2n[nH]c3ccc(-c4ncn[nH]4)cc23)c1,train,5,0,1,338395 +neg,NEG-C021231,c1cc2c(NC3CCN(CC4CCCC4)CC3)ncnc2cn1,train,4,0,1,233474 +neg,NEG-C021232,c1cc2sc(NC3CCN(C4CCOCC4)C3)nc2cn1,train,4,0,1,107001 +neg,NEG-C021233,c1cc2sc(NCC3(c4ccsc4)CCOCC3)nc2cn1,train,16,0,2,131535 +neg,NEG-C021235,c1ccc(-c2ccc(-n3nnnc3-c3c[nH]c4ccccc34)cc2)cc1,train,8,0,1,303021 +neg,NEG-C021236,c1ccc(-c2csc(CCNc3ccc4nnnn4n3)n2)cc1,train,8,0,1,512567 +neg,NEG-C021238,c1ccc(-c2nc3nc4c(c(Nc5ccc6c(c5)OCO6)n3n2)CCCC4)cc1,train,5,0,1,489234 +neg,NEG-C021240,c1ccc(-c2nn[nH]n2)c(Nc2cccc3c2CCCC3)c1,train,5,0,1,467565 +neg,NEG-C021242,c1ccc(-n2nnnc2SCc2nc3ccccc3[nH]2)cc1,train,5,0,1,84465 +neg,NEG-C021243,c1ccc(CN2CCC(Nc3ccc4nnnn4n3)CC2)cc1,train,6,0,1,140541 +neg,NEG-C021244,c1ccc(CNc2nc(-c3cccc(-n4cnnn4)c3)cs2)cc1,train,8,0,1,160425 +neg,NEG-C021245,c1ccc(CNc2nc(NCc3ccccc3)c3ccccc3n2)cc1,train,5,0,1,331786 +neg,NEG-C021246,c1ccc(CNc2ncnc3nc[nH]c23)cc1,train,8,0,1,22781 +neg,NEG-C021247,c1ccc(COc2ccc(-c3nc4ccccc4[nH]3)cc2)cc1,train,8,0,1,275416 +neg,NEG-C021248,c1ccc(Cc2nc3ccccc3[nH]2)cc1,train,11,0,1,58006 +neg,NEG-C021249,c1ccc(Cc2nn[nH]n2)c(COc2ccc(OCc3ccc4ccccc4n3)cc2)c1,train,8,0,1,374160 +neg,NEG-C021251,c1ccc(N2CC3CN(c4ncnc5nc[nH]c45)CC3C2)cc1,train,8,0,2,173053 +neg,NEG-C021252,c1ccc(N2N=C3N(c4ccccc4)C2N3c2ccccc2)cc1,train,5,0,1,275616 +neg,NEG-C021253,c1ccc(Nc2nc3ccccc3n2CCOc2ccccc2)cc1,train,8,0,1,306884 +neg,NEG-C021254,c1ccc(Nc2nnc(Cn3cnc4ccccc43)s2)cc1,train,5,0,1,119559 +neg,NEG-C021255,c1ccc(OCc2nnc3sc(-c4cc5ccccc5[nH]4)nn23)cc1,train,8,0,1,199392 +neg,NEG-C021257,c1ccc2[nH]c(-c3nn4c(CN5CCCCC5)nnc4s3)cc2c1,train,8,0,1,173466 +neg,NEG-C021258,c1ccc2[nH]c(CN(Cc3nc4ccccc4[nH]3)Cc3nc4ccccc4[nH]3)nc2c1,train,13,0,1,363329 +neg,NEG-C021259,c1ccc2[nH]c(CSc3n[nH]c4nc5ccccc5n34)nc2c1,train,5,0,1,117787 +neg,NEG-C021261,c1ccc2[nH]c(N3CCC(COc4ccc(C5CC5)nn4)CC3)nc2c1,train,4,0,1,290233 +neg,NEG-C021262,c1ccc2[nH]c(SCc3cn4ccsc4n3)nc2c1,train,13,0,1,36245 +neg,NEG-C021264,c1ccc2c(-c3nn4c(C5CCCCC5)nnc4s3)c[nH]c2c1,train,16,0,1,169286 +neg,NEG-C021265,c1ccc2c(-c3nn4c(CN5CCOCC5)nnc4s3)c[nH]c2c1,train,8,0,1,517000 +neg,NEG-C021268,c1ccc2c(CSc3ncnc4nc[nH]c34)cccc2c1,train,8,0,1,117713 +neg,NEG-C021270,c1ccc2c(c1)CCC[C@H]2Nc1nc2ccccc2[nH]1,train,4,0,1,167085 +neg,NEG-C021271,c1ccc2c(c1)OCC(c1nn3c(C4COc5ccccc5O4)nnc3s1)O2,train,5,0,1,239600 +neg,NEG-C021273,c1ccc2c(c1)OCCC2c1nc(-c2ccc3nc[nH]c3c2)no1,train,8,0,1,200542 +neg,NEG-C021274,c1ccc2c(c1)[nH]c1nc(SCCN3CCOCC3)nnc12,train,8,0,1,97579 +neg,NEG-C021276,c1cnc2ncnc(NCC(c3ccsc3)N3CCOCC3)c2c1,train,8,0,1,177622 +neg,NEG-C021277,c1cnc2ncnc(NCC(c3ccsc3)n3cccn3)c2c1,train,8,0,1,121790 +neg,NEG-C021278,c1cnc2oc(Nc3ccc(Nc4nc5cccnc5o4)cc3)nc2c1,train,4,0,1,198562 +neg,NEG-C021279,c1cncc(-c2ccnc3nc(-c4c[nH]c5ccccc45)nn23)c1,train,5,0,1,198540 +neg,NEG-C021280,c1cncc(-c2cn[nH]n2)c1,train,5,0,1,432900 +neg,NEG-C021283,c1cncc([C@H]2C[C@@H]2Nc2ncnc3ccccc23)c1,train,5,0,1,121436 +neg,NEG-C021284,c1coc(-c2nnc3sc(-c4c[nH]c5ccccc45)nn23)c1,train,8,0,1,515508 +neg,NEG-C021285,c1coc(C(CNc2ncnc3cnccc23)c2ccco2)c1,train,8,0,1,159938 +neg,NEG-C021286,c1coc(C(CNc2ncnc3ncccc23)c2ccsc2)c1,train,8,0,1,160162 +neg,NEG-C021287,c1coc(CNc2ncnc3nc[nH]c23)c1,train,5,0,1,447599 +neg,NEG-C021288,c1csc(-c2[nH]ncc2CN2CCN(c3cnn4cnnc4c3)CC2)c1,train,5,0,1,468231 +neg,NEG-C021289,c1csc(C2CCN(CCNc3ncnc4cnccc34)CC2)c1,train,5,0,1,222432 +neg,NEG-C021290,c1nc(C2CCC2)cc(N2CCN(c3ncnc4cc[nH]c34)CC2)n1,train,8,0,1,222459 +neg,NEG-C021292,c1ncc2[nH]cnc2n1,train,5,0,1,427344 +neg,NEG-C021293,c1nn(C2CCOCC2)cc1Nc1ncc2nnn(-c3ccc4cn[nH]c4c3)c2n1,train,5,0,1,245921 +neg,NEG-C000006,Brc1ccc(CNCc2nc3ccccc3[nH]2)cc1,val,5,1,1,456372 +neg,NEG-C000007,Brc1ccc(CNc2cc(-c3ccco3)[nH]n2)cc1,val,5,1,1,56975 +neg,NEG-C000013,Brc1cccc(C2(CNC(c3cccnc3)c3ncc[nH]3)CC2)c1,val,5,1,1,248001 +neg,NEG-C000030,C#Cc1cccc(Nc2ncnc3cc(OC)c(OCCCCCCC(=O)NO)cc23)c1,val,8,1,1,367395 +neg,NEG-C000038,C/C(=C(\CCOP(=O)(O)O)SC(=O)c1ccccc1)N(C=O)Cc1cnc(C)nc1N,val,5,1,1,262608 +neg,NEG-C000049,C/C(=C\CCC(C)CCO)C(=O)OC1(C)CCC2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3O)C21,val,8,1,1,389744 +neg,NEG-C000052,C/C(=C\CC[C@H](CO)[C@@H]1CC[C@]2(C)C3=C(CC[C@@]12C)[C@@]1(C)CCC(=O)C(C)(C)C1CC3)C(=O)O,val,6,1,1,407362 +neg,NEG-C000053,C/C(=C\CNc1ncnc2nc[nH]c12)CO,val,10,1,1,446983 +neg,NEG-C000061,C/C(=N/Nc1c(Cl)cc(Cl)cc1Cl)c1cc(Cl)ccc1O,val,3,1,1,55192 +neg,NEG-C000067,C/C(=N\NC(=O)C1C2CCCCC21)c1ccc(Br)cc1,val,5,1,1,136481 +neg,NEG-C000069,C/C(=N\NC(=O)C1CC1c1ccccc1)c1cccc(NC(=O)c2ccccc2F)c1,val,5,1,1,374372 +neg,NEG-C000071,C/C(=N\NC(=O)CCC(=O)Nc1ccccc1)c1ccc(C)cc1,val,8,1,1,255919 +neg,NEG-C000091,C/C(=N\NC(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1)c1cc(Cl)ccc1O,val,5,1,1,288837 +neg,NEG-C000094,C/C(=N\NC(=O)c1cccs1)c1cccc(NC(=O)C2CC2)c1,val,3,1,1,167270 +neg,NEG-C000100,C/C(=N\NC1=NC(=O)CS1)c1ccc(Br)cc1,val,5,1,1,503443 +neg,NEG-C000101,C/C(=N\NS(=O)(=O)c1ccc(Br)cc1)c1ccc(NC(=O)c2ccccc2C)cc1,val,8,1,1,330989 +neg,NEG-C000105,C/C(CC(=O)Nc1cccc(Cl)c1C)=N\NC(=O)COc1ccc2ccccc2c1,val,5,1,1,546935 +neg,NEG-C000113,C/C1=C\CC[C@H](C)CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(COC1=O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O,val,5,1,1,544166 +neg,NEG-C000119,C/C=C(/C)C(=O)O[C@H]1[C@H](O)[C@]2(COC(C)=O)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2CC1(C)C,val,8,1,1,426157 +neg,NEG-C000120,C/C=C(/C)C(=O)O[C@H]1[C@H](OC(=O)/C(C)=C\C)[C@@]23[C@H](O)C[C@]4(C)[C@@](CCC5[C@@]6(C)CC[C@H](O[C@@H]7O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O)[C@H]8O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)C(C)(C)C6CC[C@]54C)(O[C@H]2O)[C@@H]3CC1(C)C,val,6,1,1,428491 +neg,NEG-C000123,C/C=C(/C)c1c(Cl)c(O)c(C)c2c1Oc1cc(O)c(Cl)c(C)c1C(=O)O2,val,8,1,1,240881 +neg,NEG-C000124,C/C=C(/C)c1c2c(c(C)c(O)c1C(=O)O)OC(=O)c1c(C)cc(O)cc1O2,val,5,1,1,482014 +neg,NEG-C000127,C/C=C(/C=C(C)/C=C/C=C/C=C(\C)C(=O)C12OC1C(O)(CCO)NC2=O)C(=O)OC,val,5,1,1,342786 +neg,NEG-C000131,C/C=C(\C)C(=O)O[C@H]1C[C@@H](OC(C)=O)[C@@]2(C(=O)OC)CO[C@H]3[C@@H](O)[C@@](C)([C@]45O[C@@]4(C)[C@H]4C[C@@H]5O[C@@H]5OC=C[C@@]54O)[C@H]4[C@]1(CO[C@]4(O)C(=O)OC)[C@@H]32,val,5,1,1,415239 +neg,NEG-C000135,C/C=C(\C)C(=O)O[C@H]1[C@H](OC(C)=O)[C@]2(CO)[C@H](O)[C@H](O)[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7OC[C@H](O)[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2CC1(C)C,val,3,1,1,426743 +neg,NEG-C000140,C/C=C/C1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc(O)cc3)[C@H]2SC1,val,8,1,1,214073 +neg,NEG-C000141,C/C=C/C1=CC(=O)[C@H](O)[C@H]1O,val,5,1,1,501556 +neg,NEG-C000148,C/C=C/C=C/C(CC(=O)O)Nc1ccc(C=O)cc1,val,5,1,1,97810 +neg,NEG-C000154,C/C=C/C=C/C=C/C(=O)N(C)C(C(=O)NC(C)C(=O)N1CCCC1C(N)=O)C(C)C,val,5,1,1,346732 +neg,NEG-C000156,C/C=C/C=C/C=C/C(=O)O[C@@H]1C=C(CO)C(O)(C(=O)O)[C@@]2(C)CCCC(C)(C)[C@H]12,val,5,1,1,360417 +neg,NEG-C000163,C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C,val,2,1,1,428167 +neg,NEG-C000171,C/C=C1/[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC(=O)OC[C@H]1O[C@@H](OCCc2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O,val,6,1,1,409700 +neg,NEG-C000181,C1CCCN(c2nc3nonc3nc2N2CCCCCC2)CC1,val,5,1,1,521250 +neg,NEG-C000185,C=C(C(=O)O)C(CCCCCCO)C(=O)O,val,5,1,1,18626 +neg,NEG-C000203,C=C(C)C1CCC2(C(=O)OC3OC(COC4OC(CO)C(O)C(O)C4O)C(OC4OC(C)C(O)C(O)C4O)C(O)C3O)CCC3(C(=O)O)C(CCC4C5(C)CCC(=O)C(C)(C)C5CCC43C)C12,val,2,1,1,423610 +neg,NEG-C000205,C=C(C)C1CC[C@]2(C(=O)O)CC[C@]3(C(=O)O)[C@H](CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]43C)C12,val,6,1,1,498222 +neg,NEG-C000208,C=C(C)CSc1nnc2c(n1)[nH]c1ccccc12,val,8,1,1,38912 +neg,NEG-C000209,C=C(C)[C@@H](CC=C(C)C)C[C@@]12C[C@@H](CC=C(C)C)C(C)(C)[C@@](CC=C(C)C)(C(=O)/C(=C(\O)c3ccc(O)c(O)c3)C1=O)C2=O,val,3,1,1,418224 +neg,NEG-C000210,C=C(C)[C@@H]1CC=C2C(=CC[C@]3(C)[C@@H]([C@@H](CCC=C(C)C)C(=O)O)[C@H](O)C[C@@]23C)[C@@]1(C)CCC(=O)O,val,6,1,1,407187 +neg,NEG-C000219,C=C(C)[C@H](CC=C(C)C)Cc1c(O)cc(OC)c2c1O[C@H](c1ccc(O)cc1O)[C@@H](O)C2=O,val,8,1,1,387642 +neg,NEG-C000221,C=C(C)[C@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(CCC4[C@@]5(C)CCC(=O)C(C)(C)C5CC[C@]43C)C12,val,4,1,1,407321 +neg,NEG-C000227,C=C(CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)O,val,5,1,1,18651 +neg,NEG-C000229,C=C(CC[C@@H](C(=O)O)[C@H]1[C@H](O)C[C@@]2(C)C3=CC[C@@H](C(=C)C)[C@](C)(CCC(=O)O)C3=CC[C@]12C)C(C)C,val,5,1,1,409897 +neg,NEG-C000236,C=C(Oc1cc(C(=O)OCC2OC(n3ccc(=O)[nH]c3=O)C(OC(C)=O)C2OC(=O)c2c(C)cc(O)cc2OC)ccc1O)C(=O)O,val,8,1,1,405506 +neg,NEG-C000244,C=C1C(=O)OC2CC3(C)C(O)C(=O)C=C(C)C3CC12,val,2,1,1,101625 +neg,NEG-C000248,C=C1C(=O)O[C@@H]2C/C(C)=C\C(=O)/C=C(\C)[C@@H](OC(=O)/C(C)=C\C)[C@H](O)[C@@H]12,val,5,1,1,294030 +neg,NEG-C000257,C=C1C(O)CC2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3OC(=O)/C=C/c3ccc(O)cc3)C12,val,5,1,1,379221 +neg,NEG-C000270,C=C1CC2C(C)(CCC(=O)O)C(C(C)(C)O)CCC2(C)C2(C(=O)OC)C(=O)C(C)(O)C(=O)C12C,val,5,1,1,389640 +neg,NEG-C000277,C=C1CCC2C(C)(C)CC(O)CC2(C)C1CCC(C)CC(=O)O,val,4,1,1,485235 +neg,NEG-C000283,C=C1CCO[C@]2([C@@H](O)[C@@](C)(O)COC(=O)c3ccccc3)NC(=O)[C@@]1(O)NC2=O,val,8,1,1,259450 +neg,NEG-C000287,C=C1CC[C@@H]2[C@](C)(COC(=O)CCC(=O)O)[C@H](OC(=O)CCC(=O)O)CC[C@@]2(C)[C@@H]1/C=C/C1=CCOC1=O,val,8,1,1,400240 +neg,NEG-C000288,C=C1CC[C@H]2[C@@H](/C=C(/C)C(=O)[C@@]3(O)C[C@H](C)[C@H](O)[C@@H]3[C@H]1O)C2(C)C,val,2,1,1,301428 +neg,NEG-C000293,C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]2CC[C@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3,val,1,1,1,418503 +neg,NEG-C000299,C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O,val,6,1,1,299716 +neg,NEG-C000304,C=C1[C@@H](C)[C@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@]23C(=O)C=CC(=O)[C@H](O)/C(C)=C\[C@@H](C)CC=C[C@H]3[C@@H]1O,val,5,1,1,410640 +neg,NEG-C000318,C=CC(=O)N1CCC([C@@H]2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1,val,4,1,1,392812 +neg,NEG-C000320,C=CC(=O)N1CCC[C@@H](n2nc(-c3cccc(C(=O)Nc4ccc(C(C)C)c(C)c4)c3)c3c(N)ncnc32)C1,val,6,1,1,406116 +neg,NEG-C000322,C=CC(=O)N1CCN(C(=O)CNc2cc(I)c(Cl)cc2O)CC1,val,8,1,1,95038 +neg,NEG-C000330,C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1,val,10,1,1,366090 +neg,NEG-C000336,C=CC(=O)Nc1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1,val,5,1,1,361717 +neg,NEG-C000338,C=CC(=O)Nc1cccc(-c2cccc3cnc(Nc4ccc(N5CCN(CCO)CC5)c(F)c4F)nc23)c1,val,5,1,1,402206 +neg,NEG-C000349,C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2Cl)c1,val,5,1,1,366268 +neg,NEG-C000354,C=CC(C)(C)c1[nH]c2ccccc2c1C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O,val,5,1,1,552118 +neg,NEG-C000356,C=CC(C)(C)c1c2c(c(O)c3ccc(=O)oc13)C=CC(C)(C)O2,val,8,1,1,254539 +neg,NEG-C000358,C=CC(C)(C)c1cc(/C=C/C(=O)c2ccc(OC)cc2)c(O)cc1O,val,8,1,1,487122 +neg,NEG-C000366,C=CC(C)(O)CC/C=C(\C)C(=O)OC1CC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(COC7OCC(O)C(O)C7O)C(O)C(OC7OCC(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6OC6OCC(O)C(O)C6O)C(C)(C)C5CCC43C)C2CC1(C)C,val,6,1,1,557330 +neg,NEG-C000373,C=CC1(C)C=C2C(=O)CC3C(C)(C)CCCC3(C(=O)O)C2(O)CC1,val,5,1,1,299735 +neg,NEG-C000383,C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)O)C1CC(=O)O,val,8,1,1,149918 +neg,NEG-C000387,C=CC1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)C1CC(=O)O,val,5,1,1,193868 +neg,NEG-C000395,C=CCCC(=O)Nc1nc(-c2ccc(NS(C)(=O)=O)cc2)cs1,val,8,1,1,458318 +neg,NEG-C000410,C=CCN1CCCC1CNC(=O)c1cc2[nH]nnc2cc1OC,val,8,1,1,146498 +neg,NEG-C000412,C=CCNC(=O)CNC(=O)c1cccc(-n2ccnc2SC)c1,val,5,1,1,135490 +neg,NEG-C000417,C=CCNc1ncnc2ccc(Br)cc12,val,2,1,1,10031 +neg,NEG-C000421,C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,val,8,1,1,556484 +neg,NEG-C000432,C=CCc1cccc(CNc2nc3ccccc3n2CCC)c1O,val,5,1,1,289242 +neg,NEG-C000433,C=CCn1c(=O)c2ccccc2n2c(SCC(=O)O)nnc12,val,5,1,1,58233 +neg,NEG-C000441,C=C[C@@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)O)[C@H]1CCOC(=O)/C=C/c1ccc(O)c(O)c1,val,8,1,1,380385 +neg,NEG-C000444,C=C[C@H](O)CC(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,val,8,1,1,18810 +neg,NEG-C000473,CC(/C=C/[C@@]1(C)[C@H](C)CCC(=O)[C@@H]1C)=C\Cc1c(O)cc(C)c(C=O)c1O,val,7,1,1,359496 +neg,NEG-C000492,CC(=O)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1,val,8,1,1,504857 +neg,NEG-C000499,CC(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)C1c1ccc2c(c1)OCO2,val,7,1,1,292846 +neg,NEG-C000500,CC(=O)C1=C(O)C(=O)N(CCCOC(C)C)C1c1ccccc1,val,8,1,1,229896 +neg,NEG-C000527,CC(=O)N(CC(C)C)c1nc(C)c(C(=O)NCCc2c[nH]c3ccccc23)s1,val,5,1,1,321941 +neg,NEG-C000548,CC(=O)N1CCC(C(=O)Nc2cnn(CC3CCOCC3)c2)CC1,val,10,1,2,195968 +neg,NEG-C000555,CC(=O)N1CCC(C)(C(=O)O)C1,val,8,1,1,501623 +neg,NEG-C000570,CC(=O)N1CCCC(O)(C(=O)O)C1,val,8,1,1,436021 +neg,NEG-C000574,CC(=O)N1CCCCC1CC(=O)O,val,5,1,1,442878 +neg,NEG-C000576,CC(=O)N1CCCN(C(=O)Nc2ccncc2C)CC1,val,5,1,1,75697 +neg,NEG-C000589,CC(=O)N1CCN(c2cccc(C(=O)O)n2)CC12CCCCC2,val,5,1,1,190009 +neg,NEG-C000590,CC(=O)N1CCN(c2ccccc2CNC(=O)c2c(-c3ccccc3Cl)noc2C)CC1,val,1,1,1,548882 +neg,NEG-C000594,CC(=O)N1CCc2cc(NC(=O)Nc3cccc4ccccc34)ccc21,val,8,1,1,306970 +neg,NEG-C000598,CC(=O)N1CCc2ccc(NC(=O)NCc3cccs3)cc2C1,val,6,1,1,523988 +neg,NEG-C000600,CC(=O)N1CCc2ccc(NC(=O)c3ccc(OC(C)C)cc3)cc21,val,5,1,1,483250 +neg,NEG-C000611,CC(=O)N1C[C@H](O)C[C@@H]1C(=O)O,val,5,1,1,431611 +neg,NEG-C000638,CC(=O)NC(Cc1c[nH]c2cc(F)ccc12)C(=O)N1CCC(CO)C1,val,8,1,1,223913 +neg,NEG-C000639,CC(=O)NC(Cc1c[nH]c2cc(F)ccc12)C(=O)Nc1cc(CC(C)(C)C)[nH]n1,val,8,1,1,321460 +neg,NEG-C000654,CC(=O)NC1=NN(C(C)=O)C(C)(c2ccc(Cl)s2)S1,val,13,1,1,12547 +neg,NEG-C000665,CC(=O)NC1CCN(C(=O)c2ccc3nc[nH]c3c2)C1,val,4,1,1,510060 +neg,NEG-C000667,CC(=O)NCC(=O)N1CCC(c2ccccc2F)S(=O)(=O)CC1,val,5,1,1,102479 +neg,NEG-C000669,CC(=O)NCC(=O)N1[C@@H]2CC[C@H]1c1ccc(Nc3ncc(C(F)(F)F)c(NC4CCC4)n3)cc12,val,5,1,1,492393 +neg,NEG-C000671,CC(=O)NCC(=O)NCc1sc(-c2ccccc2C)nc1C,val,5,1,1,138056 +neg,NEG-C000678,CC(=O)NCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O,val,5,1,1,17654 +neg,NEG-C000682,CC(=O)NCCCNC(=O)C1CSCN1C(=O)C(C)(C)C,val,5,1,1,79554 +neg,NEG-C000689,CC(=O)NCc1ccc(C(=O)N2CCCC2C(=O)Nc2nccs2)cc1,val,6,1,1,219243 +neg,NEG-C000696,CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2C(=O)O)cc1,val,13,1,1,121298 +neg,NEG-C000704,CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)Nc1ccc2c(C)cc(=O)oc2c1,val,5,1,1,372131 +neg,NEG-C000710,CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O,val,8,1,1,411433 +neg,NEG-C000712,CC(=O)N[C@@H](CSC(C)=O)C(=O)O,val,5,1,1,431697 +neg,NEG-C000719,CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O,val,8,1,1,435386 +neg,NEG-C000721,CC(=O)N[C@@H]1CCC[C@H](C(=O)Nc2cc(-c3cnn4c3CC(C)(C)C4)c(Cl)cn2)C1,val,8,1,1,342814 +neg,NEG-C000729,CC(=O)N[C@H]1[C@@H](OCc2ccccc2)O[C@H](CO)[C@H](O)[C@@H]1O,val,5,1,1,109760 +neg,NEG-C000730,CC(=O)N[C@H]1[C@H](O[C@@H]2O[C@@H](C[C@@H](O)[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)[C@H](O)[C@H](O)[C@H]2NC(=O)/C=C/CCCCCCCCCCC(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O,val,4,1,1,419257 +neg,NEG-C000732,CC(=O)N[C@H]1[C@H](O[C@H]2CC[C@]3(C)C4CC=C5[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)[C@H](O)C[C@@]5(C)[C@]4(C)CC[C@H]3C2(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O,val,4,1,1,418531 +neg,NEG-C000743,CC(=O)Nc1c(I)c(C(=O)O)c(I)c(N(C)C(C)=O)c1I,val,5,1,1,22591 +neg,NEG-C000746,CC(=O)Nc1c(OCc2cncn2C)n(C)c2c(C)cccc12,val,5,1,1,180791 +neg,NEG-C000767,CC(=O)Nc1cc(S(=O)(=O)NC(CC(C)C)C(=O)O)ccc1C,val,8,1,1,514741 +neg,NEG-C000768,CC(=O)Nc1ccc(-c2cc(C(=O)c3ccccc3)sc2N2CCOCC2)cc1,val,5,1,1,350974 +neg,NEG-C000775,CC(=O)Nc1ccc(C(=O)N(C)C2(C(=O)Nc3c(C)cccc3C)CCCCC2)cc1,val,5,1,1,380645 +neg,NEG-C000784,CC(=O)Nc1ccc(C(=O)NCc2ccc(C3CC3)nc2)cc1,val,6,1,1,473778 +neg,NEG-C000796,CC(=O)Nc1ccc(C)c(S(=O)(=O)N(C)CC(=O)O)c1,val,8,1,1,29632 +neg,NEG-C000797,CC(=O)Nc1ccc(C2(C(=O)NCc3ccc(F)c(Cl)c3)CCC2)cc1,val,8,1,1,482318 +neg,NEG-C000816,CC(=O)Nc1ccc(NC(=O)Cn2c3c(c(=O)n(C4CCCCC4)c2=O)CCC3)cc1,val,8,1,1,357941 +neg,NEG-C000818,CC(=O)Nc1ccc(NC(=O)c2ccc(NC(N)=O)cc2)cc1,val,5,1,1,128171 +neg,NEG-C000819,CC(=O)Nc1ccc(NC(=O)c2cccc3ncn(C)c23)cc1,val,5,1,1,466861 +neg,NEG-C000822,CC(=O)Nc1ccc(NC(=S)Nc2ccc(F)cc2)cc1,val,8,1,1,87717 +neg,NEG-C000824,CC(=O)Nc1ccc(Nc2cc(C3CCC3)nc(C3CC3)n2)cc1,val,16,1,2,259586 +neg,NEG-C000830,CC(=O)Nc1ccc(Oc2ccc(NC(C)=O)cc2O)cc1,val,5,1,1,127584 +neg,NEG-C000832,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)N3CCCCCC3)CC2)cc1,val,4,1,1,532105 +neg,NEG-C000833,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3cnn4c(C)nnc4c3)CC2)cc1,val,5,1,1,222555 +neg,NEG-C000840,CC(=O)Nc1ccc(S(=O)(=O)NNC(=O)C2CCCCC2)cc1,val,8,1,1,108849 +neg,NEG-C000844,CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C(=O)c3ccccc3)cc2)cc1,val,6,1,1,305499 +neg,NEG-C000847,CC(=O)Nc1ccc(S(=O)(=O)n2cnc3cc(C)c(C)cc32)cc1,val,8,1,1,167973 +neg,NEG-C000856,CC(=O)Nc1cccc(-c2nc(-c3ccc4c(c3)oc(=O)n4C(C)C)no2)c1C,val,5,1,1,309170 +neg,NEG-C000863,CC(=O)Nc1cccc(C(C)NCc2cnc3n2CCC3)c1,val,5,1,1,187385 +neg,NEG-C000878,CC(=O)Nc1cccc(Oc2nc(C)nc3sc4c(c23)CCC4)c1,val,5,1,1,207187 +neg,NEG-C000882,CC(=O)Nc1cccc2c1ccn2CC(=O)O,val,8,1,1,24307 +neg,NEG-C000894,CC(=O)Nc1cnn(C2CCN(C(=O)c3cc(C)cs3)C2)c1,val,5,1,1,100299 +neg,NEG-C000898,CC(=O)Nc1nc(-c2cccc(NS(=O)(=O)c3cccc4c(N(C)C)cccc34)c2)cs1,val,5,1,1,351340 +neg,NEG-C000923,CC(=O)OC(C)(C)C(=O)Nc1cc2c(cc1F)N(C)S(=O)(=O)N2C,val,5,1,1,71306 +neg,NEG-C000929,CC(=O)OC(CCCCCCCCCC(C)O)Cc1cc(O)cc(O)c1,val,5,1,1,327288 +neg,NEG-C000930,CC(=O)OC(CCCCCCCCCC(C)O)Cc1cc(O)cc(O)c1C(=O)O,val,5,1,1,346938 +neg,NEG-C000940,CC(=O)OC1C(O)C2C(C)C3=CC(=O)OC3(O)CC2C2(C)CCCC(C)(CO)C12,val,5,1,1,346383 +neg,NEG-C000947,CC(=O)OC1CC(O)(C(C)C)C2C(OC(=O)c3ccc(O)cc3)C=C(C)C(=O)CC12C,val,8,1,1,370831 +neg,NEG-C000958,CC(=O)OCC1(O)CCC2C(COC3OC(CO)C(O)C(O)C3OC(=O)/C=C/c3ccc(O)cc3)=COC(OC(=O)CC(C)C)C21,val,5,1,1,411267 +neg,NEG-C000972,CC(=O)OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](OC(=O)/C=C/c3ccccc3)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,val,3,1,1,359453 +neg,NEG-C000974,CC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)[C@@H]3[C@@H](O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1[C@@H](C)[C@H](C)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@]4(C)O,val,5,1,1,555053 +neg,NEG-C000988,CC(=O)O[C@@H]1[C@@H](O)[C@H](C)O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)cc(O)c3c2=O)[C@@H]1O,val,5,1,1,402924 +neg,NEG-C000993,CC(=O)O[C@@H]1[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](OC(=O)[C@]23CCC(C)(C)C[C@H]2C2=CCC4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(C(=O)O)C5CC[C@@]4(C)[C@]2(C)CC3)O[C@@H]1C,val,4,1,1,426107 +neg,NEG-C001016,CC(=O)Oc1c[nH]c2ccc(Br)c(Cl)c12,val,5,1,1,6614 +neg,NEG-C001017,CC(=O)Oc1cc(O)c(I)c2oc(C)cc(=O)c12,val,8,1,1,35283 +neg,NEG-C001019,CC(=O)Oc1ccc(C)cc1NC(=O)CC1SC(NN=C2CCCCC2)=NC1=O,val,8,1,1,539953 +neg,NEG-C001020,CC(=O)Oc1ccc(NC(=O)CCC2CCCCC2)c(C(=O)O)c1,val,8,1,1,229996 +neg,NEG-C001033,CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O,val,5,1,1,386103 +neg,NEG-C001036,CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(CCCCNC(=O)COc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cn3)nc2n(C2CCCC2)c1=O,val,5,1,1,421569 +neg,NEG-C001041,CC(=O)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,val,8,1,1,40425 +neg,NEG-C001042,CC(=O)c1c(NNS(=O)(=O)c2ccc(C)cc2)oc(C)cc1=O,val,8,1,1,93906 +neg,NEG-C001049,CC(=O)c1c(O)cc(O)cc1O,val,13,1,1,438609 +neg,NEG-C001051,CC(=O)c1c(O)cc2c(c1C)C(=O)CC(O)C2,val,8,1,1,42657 +neg,NEG-C001055,CC(=O)c1cc(C(=O)N[C@@H](C)Cn2ccc(-c3ccc(C#N)c(Cl)c3)n2)[nH]n1,val,8,1,1,243043 +neg,NEG-C001068,CC(=O)c1ccc(NC(=O)C2Cc3ccc(Cl)cc3C(=O)O2)cc1,val,8,1,1,199921 +neg,NEG-C001075,CC(=O)c1ccc(NS(C)(=O)=O)c(Oc2ccc(F)cc2F)c1,val,8,1,1,456181 +neg,NEG-C001084,CC(=O)c1ccc(S(=O)(=O)NC(Cn2nccn2)C(C)C)cc1,val,9,1,1,106726 +neg,NEG-C001092,CC(=O)c1cccc(NC(=O)C2C3CCC(C3)C2C(=O)O)c1,val,8,1,1,468882 +neg,NEG-C001101,CC(=O)c1cccc(NC(=O)c2ccc(-n3cccn3)nc2)c1,val,8,1,1,159946 +neg,NEG-C001102,CC(=O)c1cccc(NC(=O)c2ccc(OC3CCOCC3)nc2)c1,val,7,1,1,253025 +neg,NEG-C001115,CC(=O)c1cn(CCC(=O)N[C@H](CCCNC(N)=O)C(=O)O)c2ccccc12,val,5,1,1,265758 +neg,NEG-C001128,CC(C(=O)N1CCC(C(=O)O)CC1)n1cnc2ccccc21,val,7,1,1,138280 +neg,NEG-C001131,CC(C(=O)N1C[C@@H](C(=O)O)[C@H](c2ccccc2)C1)S(C)(=O)=O,val,8,1,1,105009 +neg,NEG-C001133,CC(C(=O)NC1(C#N)CCCCC1)n1nc(C(F)(F)F)ccc1=O,val,5,1,1,513670 +neg,NEG-C001150,CC(C(=O)Nc1ccc2c(c1)OCO2)N1CCCC(O)(C(N)=O)C1,val,5,1,1,146014 +neg,NEG-C001159,CC(C(=O)Nc1cnc2c(c1)COCC2)c1cccc(F)c1,val,8,1,1,166753 +neg,NEG-C001167,CC(C(=O)O)N(C)S(=O)(=O)c1ccc2c(c1)CCO2,val,8,1,1,450364 +neg,NEG-C001172,CC(C(=O)O)N1CCN(c2ccc(Cl)cn2)CC1,val,5,1,1,28889 +neg,NEG-C001177,CC(C(=O)O)n1cc(Cl)c(C2CC2)n1,val,5,1,1,439902 +neg,NEG-C001187,CC(C(=O)c1ccc(O)cc1O)c1ccc(O)cc1,val,5,1,1,88710 +neg,NEG-C001191,CC(C)(C(=O)N1CCC(c2nc(-c3ccccc3)n[nH]2)CC1)c1cnc[nH]1,val,8,1,1,293532 +neg,NEG-C001199,CC(C)(C(=O)O)C1(O)CCN(S(=O)(=O)C2CCOC2)CC1,val,8,1,1,53499 +neg,NEG-C001202,CC(C)(C(=O)O)c1ccc(NS(=O)(=O)c2cnc[nH]2)cc1,val,8,1,1,43648 +neg,NEG-C001216,CC(C)(C)C(=O)NC(=S)Nc1ccc(C(=O)N2CCOCC2)cc1,val,5,1,1,190345 +neg,NEG-C001217,CC(C)(C)C(=O)NC1(C(F)(F)F)N=C2SCCN2C1=O,val,13,1,1,15583 +neg,NEG-C001219,CC(C)(C)C(=O)NCC(=O)N1CCC(CCC(=O)O)CC1,val,8,1,1,114731 +neg,NEG-C001224,CC(C)(C)C(=O)NS(=O)(=O)c1ccc(Br)cn1,val,5,1,1,502813 +neg,NEG-C001231,CC(C)(C)C(=O)Nc1ccccc1C(=O)NCCN1CCOCC1,val,4,1,1,236070 +neg,NEG-C001235,CC(C)(C)C(=O)Nc1nc(CC(=O)O)cs1,val,5,1,1,447063 +neg,NEG-C001240,CC(C)(C)C(=O)c1sc(Nc2ccc(F)c(Cl)c2)nc1N,val,8,1,1,62896 +neg,NEG-C001242,CC(C)(C)C(NC(=O)c1ccc(F)c(C(F)F)c1)c1noc(=O)[nH]1,val,8,1,1,92613 +neg,NEG-C001255,CC(C)(C)CC(=O)N1CC(CC(=O)O)c2ccccc21,val,8,1,1,147123 +neg,NEG-C001269,CC(C)(C)CCC1(O)CC(C(=O)O)C1,val,6,1,1,19164 +neg,NEG-C001278,CC(C)(C)Cc1ncc(C(=O)O)s1,val,5,1,1,442052 +neg,NEG-C001301,CC(C)(C)NC(=O)Nc1cccc(C(=O)O)c1,val,8,1,1,29296 +neg,NEG-C001305,CC(C)(C)NC(=O)c1ccc(C(=O)O)cc1,val,8,1,1,28255 +neg,NEG-C001333,CC(C)(C)OC(=O)N1CC2CCC(C1)C2C(=O)O,val,5,1,1,52627 +neg,NEG-C001336,CC(C)(C)OC(=O)N1CCC(C(=O)C(F)(F)F)CC1,val,8,1,1,450635 +neg,NEG-C001343,CC(C)(C)OC(=O)N1CCC(Cc2ccccc2)(C(=O)O)CC1,val,8,1,1,234289 +neg,NEG-C001363,CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O,val,5,1,1,113663 +neg,NEG-C001364,CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccccc2)[nH]1,val,8,1,1,227524 +neg,NEG-C001365,CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(Br)[nH]1,val,8,1,1,450592 +neg,NEG-C001374,CC(C)(C)OC(=O)N1CCc2ccccc2C1C(=O)O,val,8,1,1,104874 +neg,NEG-C001375,CC(C)(C)OC(=O)N1CCc2ccccc2[C@H]1C(=O)O,val,5,1,1,104856 +neg,NEG-C001378,CC(C)(C)OC(=O)N1CCc2sc(C(=O)O)cc21,val,10,1,1,28499 +neg,NEG-C001379,CC(C)(C)OC(=O)N1CCn2c(nc(Br)c2C(=O)O)C1,val,5,1,1,28773 +neg,NEG-C001391,CC(C)(C)OC(=O)N1C[C@H]2C[C@@H]1C(C(=O)O)N2Cc1ccccc1,val,5,1,1,231303 +neg,NEG-C001398,CC(C)(C)OC(=O)N1Cc2ccccc2C[C@H]1C(=O)O,val,8,1,1,104895 +neg,NEG-C001404,CC(C)(C)OC(=O)N1[C@H]2CC[C@H]([C@H](O)C2)[C@H]1C(=O)O,val,6,1,1,52646 +neg,NEG-C001409,CC(C)(C)OC(=O)NC(C(=O)O)c1ccc(Br)cc1,val,5,1,1,44809 +neg,NEG-C001411,CC(C)(C)OC(=O)NC(C(=O)O)c1ccc(O)cc1,val,5,1,1,48185 +neg,NEG-C001428,CC(C)(C)OC(=O)NCCc1nc(C(=O)O)cs1,val,5,1,1,17506 +neg,NEG-C001430,CC(C)(C)OC(=O)NC[C@@H]1[C@H](C(=O)O)C1(F)F,val,8,1,1,4846 +neg,NEG-C001435,CC(C)(C)OC(=O)N[C@@H](CC(=O)OCc1ccccc1)C(=O)O,val,5,1,1,147611 +neg,NEG-C001444,CC(C)(C)OC(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O,val,5,1,1,321083 +neg,NEG-C001454,CC(C)(C)OC(=O)N[C@H](C(=O)O)c1ccccc1Br,val,5,1,1,44814 +neg,NEG-C001455,CC(C)(C)OC(=O)N[C@H](CC(=O)O)C(=O)OC(C)(C)C,val,8,1,1,53491 +neg,NEG-C001462,CC(C)(C)OC(=O)N[C@H](CCC1CCCCC1)C(=O)O,val,8,1,1,515372 +neg,NEG-C001467,CC(C)(C)OC(=O)N[C@H]1[C@@H](C(=O)O)[C@@H]2C=C[C@H]1C2,val,8,1,1,50764 +neg,NEG-C001472,CC(C)(C)OC(=O)Nc1ccccc1NC(=O)c1ccc(N)cc1,val,4,1,1,221193 +neg,NEG-C001486,CC(C)(C)S(=O)(=O)c1ccc2nccc(Nc3n[nH]c4ccc(F)cc34)c2c1,val,8,1,1,538028 +neg,NEG-C001487,CC(C)(C)SCCNC(=O)CN1C(=O)c2ccccc2S1(=O)=O,val,5,1,1,106103 +neg,NEG-C001492,CC(C)(C)[C@]1(O)C[C@@H]2OC(=O)C[C@@]23C(=O)O[C@@H]2OC(=O)[C@@H](O)[C@]213,val,5,1,1,101733 +neg,NEG-C001494,CC(C)(C)c1[nH]cnc1/C=c1\[nH]c(=O)/c(=C/c2ccccc2)[nH]c1=O,val,4,1,1,253884 +neg,NEG-C001497,CC(C)(C)c1c(C(=O)NC2C3CC4CC(C3)CC2C4)cnn1-c1ccc(C(=O)O)cc1,val,5,1,1,380627 +neg,NEG-C001509,CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cccc4c(N)nccc34)cc2)no1,val,5,1,1,352639 +neg,NEG-C001518,CC(C)(C)c1ccc(-c2nc3ccccc3[nH]2)cc1,val,5,1,1,171294 +neg,NEG-C001527,CC(C)(C)c1ccc(C(=O)NCCCNC(=O)c2ccco2)cc1,val,5,1,1,264150 +neg,NEG-C001540,CC(C)(C)c1ccc(N(C(=O)c2cnc[nH]2)C(C(=O)NC2CCCCC2)c2cccnc2)cc1,val,8,1,1,395094 +neg,NEG-C001546,CC(C)(C)c1ccc(NC(=O)NCC2(O)CCOCC2)cc1,val,5,1,1,526685 +neg,NEG-C001550,CC(C)(C)c1ccc(OCC(=O)Nc2cccc3ncccc23)cc1,val,5,1,1,313034 +neg,NEG-C001553,CC(C)(C)c1ccc(S(=O)(=O)N2CCc3nc[nH]c3C2)cc1,val,13,1,2,519941 +neg,NEG-C001557,CC(C)(C)c1ccc(S(=O)(=O)NCc2ccc(C(=O)N3CCN(c4ccccc4)CC3)cc2)cc1,val,4,1,1,399592 +neg,NEG-C001570,CC(C)(C)c1csc(-c2csc(S(=O)(=O)NCCCN3CCCC3=O)c2)n1,val,5,1,1,233358 +neg,NEG-C001571,CC(C)(C)c1csc(-c2csc(S(=O)(=O)NCc3ccc4c(c3)OCO4)c2)n1,val,5,1,1,253298 +neg,NEG-C001579,CC(C)(C)c1nc(C(F)F)c(C(=O)O)o1,val,5,1,1,559115 +neg,NEG-C001581,CC(C)(C)c1ncc(C(=O)O)o1,val,8,1,1,435496 +neg,NEG-C001583,CC(C)(C)c1ncc(NC(=O)N2CCCC(N3CCCC3)C2)cn1,val,4,1,1,237432 +neg,NEG-C001584,CC(C)(C)c1ncc(NC(=O)N2CCOCC2)cn1,val,8,1,1,51348 +neg,NEG-C001603,CC(C)(C)n1nc2c(c1NC(=O)c1ccc(S(=O)(=O)N3CCCCC3)cc1)CSC2,val,6,1,1,543748 +neg,NEG-C001607,CC(C)(C)n1nnc(C(=O)N2CCCCC2C(=O)O)n1,val,8,1,1,32228 +neg,NEG-C001608,CC(C)(C)n1nnc(C(=O)O)n1,val,2,1,1,428539 +neg,NEG-C001611,CC(C)(CC(=O)O)CC(=O)Nc1cccc(CCc2ccncc2)c1,val,8,1,1,483832 +neg,NEG-C001622,CC(C)(CNc1ccnc2c([N+](=O)[O-])cccc12)C(N)=O,val,5,1,1,67167 +neg,NEG-C001624,CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)Cc1ccccc1,val,13,1,1,151972 +neg,NEG-C001635,CC(C)(Cc1nc2ccccc2[nH]1)C(=O)O,val,8,1,1,449805 +neg,NEG-C001636,CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1,val,5,1,1,495030 +neg,NEG-C001640,CC(C)(NC(=O)C1CSc2ccccc2O1)C(=O)O,val,8,1,1,44650 +neg,NEG-C001658,CC(C)(O)C1CCC(NC(=O)c2cnc3cc(OC(F)F)ccc3c2)CC1,val,4,1,1,291776 +neg,NEG-C001659,CC(C)(O)C1CCC(Nc2ccc3ncc(-c4cccc(C(F)(F)F)c4)n3n2)CC1,val,4,1,1,339045 +neg,NEG-C001664,CC(C)(O)CCC(=O)[C@](C)(O)C1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)[C@@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C,val,4,1,1,407635 +neg,NEG-C001665,CC(C)(O)CCCC(C)(O)c1ccc(C(=O)O)cc1O,val,5,1,1,111882 +neg,NEG-C001689,CC(C)(Oc1ccc(C2CC2(Cl)Cl)cc1)C(=O)O,val,8,1,1,41173 +neg,NEG-C001690,CC(C)(Oc1ccc(CCNC(=O)c2ccc(-c3ccc(Cl)cc3)o2)cc1)C(=O)O,val,8,1,1,350551 +neg,NEG-C001697,CC(C)(Oc1ccc(F)cc1)C(=O)O,val,8,1,1,1419 +neg,NEG-C001698,CC(C)(Oc1ccc(NC(=O)Nc2ccc(Cc3ccc(NC(=O)Nc4ccc(OC(C)(C)C(=O)O)cc4)c(Cl)c3)cc2Cl)cc1)C(=O)O,val,8,1,1,414878 +neg,NEG-C001711,CC(C)=CCC/C(C)=C/CC/C(C)=C/CSc1ccccc1C(=O)O,val,5,1,1,491181 +neg,NEG-C001716,CC(C)=CCC/C(C)=C/COCC1OC(n2ccc(=O)[nH]c2=O)C(O)C1O,val,5,1,1,271363 +neg,NEG-C001728,CC(C)=CCC/C(C)=C/Cc1ccc(O)c(C(=O)c2c(O)cc(C(=O)O)cc2C=O)c1O,val,8,1,1,377932 +neg,NEG-C001739,CC(C)=CCOc1c2ccoc2cc2oc(=O)ccc12,val,1,1,1,121936 +neg,NEG-C001742,CC(C)=CC[C@]12Oc3cc(O)c([C@H]4C=C(C)C[C@H](c5ccc(O)cc5O)[C@H]4C(=O)c4ccc(O)cc4O)c(O)c3C(=O)[C@@]1(O)Oc1cc(O)ccc12,val,8,1,1,419455 +neg,NEG-C001743,CC(C)=CCc1c(-c2ccc(O)c3c2OC(C)(C)C=C3)oc2cc(O)cc(O)c2c1=O,val,8,1,1,376409 +neg,NEG-C001747,CC(C)=CCc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)C(c1ccc(O)cc1O)CO2,val,8,1,1,550554 +neg,NEG-C001752,CC(C)=CCc1c(O)c(CC=C(C)C)c2occ(-c3ccc(O)cc3)c(=O)c2c1O,val,6,1,1,377791 +neg,NEG-C001754,CC(C)=CCc1c(O)cc(-c2cc3ccc(O)cc3o2)cc1O,val,5,1,1,247771 +neg,NEG-C001773,CC(C)=CCc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c2c1O[C@H](c1ccc(O)cc1)[C@@H](O)C2=O,val,5,1,1,551441 +neg,NEG-C001774,CC(C)=CCc1c2c(c(O)c3c(=O)c(-c4ccc(O)c(O)c4)coc13)C=CC(C)(C)O2,val,5,1,1,376370 +neg,NEG-C001778,CC(C)=CCc1cc(-c2cc(=O)c3c(O)cc(O)c(CC=C(C)C)c3o2)cc(O)c1O,val,5,1,1,377914 +neg,NEG-C001779,CC(C)=CCc1cc(-c2cc(=O)c3cc(CC=C(C)C)c(O)cc3o2)ccc1O,val,6,1,1,377777 +neg,NEG-C001797,CC(C)=NNC1=NC(=O)C(CC(=O)Nc2cc(C)cc(C)c2)S1,val,5,1,1,143409 +neg,NEG-C001798,CC(C)C(=O)C1(C(C)CC(=O)O)CCC(C)C(=O)C1,val,8,1,1,114165 +neg,NEG-C001804,CC(C)C(=O)N1CCCCC1C(=O)O,val,5,1,1,5693 +neg,NEG-C001807,CC(C)C(=O)N1CCCc2ccc(NC(=O)NCC3CCCO3)cc21,val,8,1,1,536419 +neg,NEG-C001812,CC(C)C(=O)NC(=S)Nc1ccc(C(=O)N2CCCCCC2)cc1,val,5,1,1,233057 +neg,NEG-C001816,CC(C)C(=O)NC1CCCN(C(=O)CCc2ccccc2C(=O)O)C1,val,8,1,1,268504 +neg,NEG-C001823,CC(C)C(=O)Nc1cc(C(=O)O)ccn1,val,5,1,1,446822 +neg,NEG-C001826,CC(C)C(=O)Nc1ccc(C(=O)O)cc1,val,5,1,1,14881 +neg,NEG-C001830,CC(C)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1,val,16,1,1,447767 +neg,NEG-C001832,CC(C)C(=O)Nc1cccc(F)c1C(=O)O,val,8,1,1,12863 +neg,NEG-C001833,CC(C)C(=O)Nc1cccc(NC(=O)Cc2cccc3ccccc23)c1,val,8,1,1,334000 +neg,NEG-C001858,CC(C)C(C(=O)O)N1CCCS1(=O)=O,val,8,1,1,436318 +neg,NEG-C001881,CC(C)C(NC(=O)c1ccc(O)cc1)C(=O)N1CCCC1C(=O)Nc1c(O)cccc1C(=O)O,val,8,1,1,368183 +neg,NEG-C001884,CC(C)C(NC(=O)c1ccccc1)C(=O)NCc1cc(=O)n(C)c(=O)n1C,val,8,1,1,265599 +neg,NEG-C001887,CC(C)C(NC(=O)c1cn(-c2ccccc2)nn1)C(=O)O,val,8,1,1,67159 +neg,NEG-C001909,CC(C)C1CCC(C(=O)N[C@H](Cc2ccccc2)C(=O)O)CC1,val,16,1,1,270804 +neg,NEG-C001912,CC(C)C1CN(C(=O)NCCC2(O)CCOCC2)CCO1,val,5,1,1,115184 +neg,NEG-C001915,CC(C)C1NC(=O)CNC(=O)C2CCCN2C(=O)C(Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)C(Cc2ccc(O)cc2)NC(=O)CNC1=O,val,4,1,1,416027 +neg,NEG-C001921,CC(C)CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)O)C(C)C)C(C)C,val,6,1,1,414795 +neg,NEG-C001924,CC(C)CC(=O)Nc1ccc(NC(=S)NC(=O)C2CC2)cc1,val,5,1,1,520026 +neg,NEG-C001929,CC(C)CC(=O)Nc1nc2cc3sc(NC(=O)CC(C)C)nc3cc2s1,val,5,1,1,530912 +neg,NEG-C001936,CC(C)CC(C(=O)Nc1ccc(F)c(C(=O)N(C)C)c1)n1cccc1,val,6,1,1,263804 +neg,NEG-C001937,CC(C)CC(C(=O)Nc1ccc2c(c1)OCCCO2)n1cccc1,val,5,1,1,264170 +neg,NEG-C001946,CC(C)CC(C(=O)O)N1CCN(C(=O)CN2CCOCC2)CC1,val,8,1,1,155211 +neg,NEG-C001954,CC(C)CC(NC(=O)C1CCn2ncnc2C1)c1ccccc1,val,5,1,1,476031 +neg,NEG-C001963,CC(C)CC(NC(=O)c1ccc(Cl)cc1)C(=O)O,val,5,1,1,507701 +neg,NEG-C001966,CC(C)CC(NC(=O)c1ccccc1Cl)C(=O)O,val,4,1,1,507696 +neg,NEG-C001969,CC(C)CC(O)CNC(=O)Cn1cc(C2CC2)nn1,val,5,1,1,52964 +neg,NEG-C001976,CC(C)CC1=NN(C(=O)c2ccncc2)C(O)(C(F)(F)F)C1,val,5,1,1,65738 +neg,NEG-C001981,CC(C)CC1CN(C)CCN1C(=O)CCc1cn[nH]n1,val,5,1,1,79644 +neg,NEG-C002008,CC(C)CCSc1nnc(-c2c[nH]c3ccccc23)n1C,val,8,1,1,144214 +neg,NEG-C002014,CC(C)CN(CC(C)C)C(=O)c1cncc(O)c1,val,8,1,1,77801 +neg,NEG-C002021,CC(C)CN1CC(C(=O)O)CC1=O,val,4,1,1,442929 +neg,NEG-C002024,CC(C)CN1CCN(C(=O)c2n[nH]c3c2C[C@H](C)O[C@@H]3C)CC1,val,5,1,1,197124 +neg,NEG-C002027,CC(C)CN1CCn2cc(S(=O)(=O)Nc3ccc(Cl)cc3F)cc2C1=O,val,6,1,1,468370 +neg,NEG-C002028,CC(C)CN1N=C(C(=O)O)CCC1=O,val,5,1,1,442511 +neg,NEG-C002040,CC(C)COC(=O)Nc1nnc(Sc2ncc(C(F)(F)F)cc2Cl)s1,val,5,1,1,37833 +neg,NEG-C002050,CC(C)C[C@@H](C(=O)Nc1ccn(C[C@@H](O)CO)n1)N1CC(Oc2ccccc2Cl)=CC1=O,val,5,1,1,341831 +neg,NEG-C002060,CC(C)C[C@H](N)C(=O)Nc1ccc([N+](=O)[O-])cc1,val,7,1,1,30472 +neg,NEG-C002070,CC(C)C[C@H](NC(=O)Cc1ccc2c(c1)CCC(C)(C)O2)C(=O)O,val,8,1,1,270965 +neg,NEG-C002078,CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1cccc(-c2ccccc2)n1)[C@@H](C)O)B(O)O,val,6,1,1,323834 +neg,NEG-C002093,CC(C)C[C@H](NC(=O)[C@H]1O[C@@H]1C(=O)O)C(=O)NCCCCN=C(N)N,val,7,1,1,115071 +neg,NEG-C002119,CC(C)Cc1nnc(-c2cc3ccccc3n2CC(=O)NCc2ccc3c(c2)OCO3)o1,val,5,1,1,365748 +neg,NEG-C002125,CC(C)Cn1c(=O)[nH]c(=O)c2c(C(=O)N3CCCC34CCN(C)CC4)cc(C(C)C)nc21,val,2,1,1,372368 +neg,NEG-C002147,CC(C)N(C)C(=O)N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O,val,8,1,1,463646 +neg,NEG-C002159,CC(C)N1C(=O)c2cccnc2Sc2cc(NC(=O)Cc3ccsc3)ccc21,val,8,1,1,307193 +neg,NEG-C002164,CC(C)N1CCCn2cc(S(=O)(=O)Nc3ccc(Oc4ccccc4)cc3)cc2C1=O,val,6,1,1,547216 +neg,NEG-C002169,CC(C)NC(=O)C1CCCC(NC(=O)C2C(C)C2(F)F)C1,val,8,1,1,113405 +neg,NEG-C002172,CC(C)NC(=O)COc1cccc(-c2nc(Nc3ccc4[nH]ncc4c3)c3ccccc3n2)c1,val,16,1,1,384272 +neg,NEG-C002181,CC(C)NC(=O)Nc1nc2cc3c(cc2s1)OCO3,val,8,1,1,25561 +neg,NEG-C002187,CC(C)NCC(=O)N/N=C/c1ccc(OC2CSC2)cc1,val,4,1,1,108418 +neg,NEG-C002191,CC(C)NS(=O)(=O)N1CCN(c2ncnc3c(F)cccc23)CC1,val,8,1,1,514359 +neg,NEG-C002192,CC(C)NS(=O)(=O)c1ccc(C(=O)N2CCC(C)C(O)C2)cc1,val,8,1,1,464489 +neg,NEG-C002200,CC(C)Nc1nc2cc(Cl)c(Cl)cc2n1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O,val,10,1,1,101896 +neg,NEG-C002205,CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O)Oc1ccccc1,val,16,1,1,344100 +neg,NEG-C002213,CC(C)OCCCNC(=S)Nc1ccc(Oc2ccccc2)cc1,val,8,1,1,535542 +neg,NEG-C002218,CC(C)Oc1ccc(-c2nn([C@@H](C)c3oc4ccc(F)cc4c(=O)c3-c3cccc(F)c3)c3ncnc(N)c23)cc1F,val,26,1,1,408179 +neg,NEG-C002231,CC(C)Oc1ccc(C(C)NC(=O)c2cn[nH]c2)cc1,val,5,1,1,102602 +neg,NEG-C002234,CC(C)Oc1ccc(F)c(-c2cnc(N)c(C(=O)Nc3cnccc3N3CCC[C@@H](C(=O)O)C3)n2)c1,val,6,1,1,378039 +neg,NEG-C002237,CC(C)Oc1cccc(CN(C)C(=O)Cc2c[nH]c3ccccc23)c1,val,5,1,1,317386 +neg,NEG-C002241,CC(C)Oc1cncc(C(=O)O)c1,val,5,1,1,440499 +neg,NEG-C002260,CC(C)Sc1nc(=O)c2c([nH]1)-c1ccccc1CC2C1CCCC1,val,9,1,1,292904 +neg,NEG-C002265,CC(C)[C@@H](C(=O)O)N1Cc2ccccc2C1=O,val,8,1,1,44145 +neg,NEG-C002266,CC(C)[C@@H](C(=O)O)n1sc2ccccc2c1=O,val,5,1,1,505604 +neg,NEG-C002267,CC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@H]1Cc2ccc(O)cc2CN1,val,6,1,1,400930 +neg,NEG-C002271,CC(C)[C@@H](NC(=O)c1ccc2c(c1)OCCCO2)C(=O)O,val,8,1,1,104950 +neg,NEG-C002273,CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)[C@H]1C[C@@H]1C(=O)O,val,5,1,1,114201 +neg,NEG-C002275,CC(C)[C@@](O)(c1ccc2cc(OC(F)F)c(OC(F)F)cc2c1)c1cn[nH]n1,val,8,1,1,206285 +neg,NEG-C002278,CC(C)[C@H](N)C(=O)NCC(=O)NCCN(C)c1ccccc1,val,5,1,1,465111 +neg,NEG-C002288,CC(C)[C@H](NC(=O)Cc1ccc2c(c1)CCC(C)(C)O2)C(=O)O,val,3,1,1,234279 +neg,NEG-C002300,CC(C)[C@H](NC(=O)Nc1cscc1Br)C(N)=O,val,5,1,1,4185 +neg,NEG-C002307,CC(C)[C@H](NC(=O)c1ccc2c(ccn2C)c1)C(=O)O,val,4,1,1,458873 +neg,NEG-C002332,CC(C)c1cc(C(=O)N2Cc3ccc(CN4CCN(C)CC4)cc3C2)c(O)cc1O,val,5,1,1,371039 +neg,NEG-C002333,CC(C)c1cc(C(=O)NC(CO)c2ccc(F)cc2)n(C)n1,val,8,1,1,141858 +neg,NEG-C002349,CC(C)c1cc(NC(=O)C2(C)CCCNC2)n[nH]1,val,5,1,1,52880 +neg,NEG-C002351,CC(C)c1cc(NC(=O)c2ccc3c(c2)[nH]c(=O)n3C2CCCC2)n[nH]1,val,5,1,1,535152 +neg,NEG-C002370,CC(C)c1ccc(/C=N\NC(=O)c2ccc(O)cc2)cc1,val,8,1,1,171393 +neg,NEG-C002373,CC(C)c1ccc(C(=O)NC(Cc2ccccc2)c2nnc(N3CCSCC3)o2)cc1,val,5,1,1,368929 +neg,NEG-C002379,CC(C)c1ccc(C(=O)O)cc1S(=O)(=O)N1CCNC(=O)CC1,val,8,1,1,106198 +neg,NEG-C002409,CC(C)c1cccc(S(=O)(=O)NC(=O)CCC2Cc3ccccc3NC2=O)c1,val,8,1,1,317839 +neg,NEG-C002412,CC(C)c1ccccc1Cc1cc(C(=O)Nc2ccc(S(=O)(=O)c3ccccc3C(C)(C)C)cc2)c(O)c(O)c1O,val,8,1,1,412577 +neg,NEG-C002422,CC(C)c1nc(C2CN(C(=O)C3(C(=O)O)CC3)CCO2)no1,val,5,1,1,455023 +neg,NEG-C002423,CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O,val,16,1,1,342940 +neg,NEG-C002428,CC(C)c1nc(N2CCN(c3ncncc3F)CC2)[nH]c(=O)c1F,val,8,1,1,458642 +neg,NEG-C002432,CC(C)c1nc2c([nH]1)C(=O)C(=O)c1ccccc1-2,val,5,1,1,509028 +neg,NEG-C002441,CC(C)c1ncc(Cl)c(C(=O)NCC(=O)O)n1,val,5,1,1,2321 +neg,NEG-C002453,CC(C)c1nnc(NC(=O)COc2ccc3ccccc3c2)s1,val,5,1,1,167282 +neg,NEG-C002471,CC(C)n1c(=O)[nH]c2ccc(C(=O)O)cc21,val,2,1,1,13206 +neg,NEG-C002472,CC(C)n1c(=O)cc(N[C@@H](C)c2ccccc2)[nH]c1=O,val,16,1,1,102718 +neg,NEG-C002490,CC(C)n1cnc2cc(CNC(=O)c3ccc(C#N)cc3)ccc21,val,5,1,1,246806 +neg,NEG-C002494,CC(C)n1nc(-c2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)cc2)c2c(N)ncnc21,val,5,1,1,330253 +neg,NEG-C002508,CC(C)n1ncnc1CNC(=O)c1cccc(C(=O)O)c1,val,8,1,1,67195 +neg,NEG-C002515,CC(C1CC1)N(C1CC1)S(=O)(=O)c1occc1C(=O)O,val,8,1,1,48190 +neg,NEG-C002522,CC(CC(=O)C[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3=O)C(=O)O,val,6,1,1,407107 +neg,NEG-C002540,CC(CCCC(C)(O)C1CCC(C)(O)C1C)C(=O)O,val,5,1,1,115289 +neg,NEG-C002541,CC(CCCCCC(CCCCCCCCCCCC(CC(=O)O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,val,5,1,1,419921 +neg,NEG-C002552,CC(CCc1ccccc1)NCC(O)c1ccc(O)c(C(N)=O)c1,val,21,1,1,264064 +neg,NEG-C002553,CC(CCc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1,val,4,1,1,133605 +neg,NEG-C002563,CC(CNC(=O)c1ccc2c(c1)NC(=O)CCN2C)N1CCCCC1=O,val,5,1,1,269237 +neg,NEG-C002566,CC(CNC(=O)c1cccc(C2CCOC2)c1)C(=O)O,val,8,1,1,104772 +neg,NEG-C002568,CC(CNC(=O)c1cccc2[nH]c(=O)oc12)c1cccc(F)c1,val,8,1,1,161879 +neg,NEG-C002571,CC(CNS(=O)(=O)c1ccc(Cl)cc1)n1cncn1,val,8,1,1,14110 +neg,NEG-C002577,CC(Cc1ccc(Cl)cc1Cl)NC(=O)N1CCNC(=O)C1,val,5,1,1,67950 +neg,NEG-C002583,CC(Cc1ccccc1F)NC(=O)N[C@H]1Cc2ccccc2[C@@H]1O,val,4,1,1,255200 +neg,NEG-C002592,CC(Cn1cc(Cl)cn1)C(=O)O,val,5,1,1,434127 +neg,NEG-C002602,CC(F)(F)c1cc(F)ccc1-c1sc2cc(O)ccc2c1Oc1ccc(/C=C/C(=O)O)cc1,val,5,1,1,550063 +neg,NEG-C002609,CC(N)CC(=O)Nc1ccc(Oc2ccc(C(F)(F)F)cc2)nc1,val,5,1,1,126119 +neg,NEG-C002618,CC(NC(=O)C1(C)CCC(=O)NC1)c1ccc(-c2cccnc2)cc1,val,5,1,1,289375 +neg,NEG-C002630,CC(NC(=O)C1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1)C(=O)N1CCCc2ccccc21,val,8,1,1,379047 +neg,NEG-C002631,CC(NC(=O)C1CCN(c2ccc(C#N)cn2)CC1)c1ccc(Cl)c(F)c1,val,5,1,1,281279 +neg,NEG-C002643,CC(NC(=O)CCc1nc2ccccc2[nH]1)C(=O)O,val,5,1,1,43528 +neg,NEG-C002649,CC(NC(=O)CSc1nnc(CC(=O)Nc2ccc(Cl)c(Cl)c2)n1C)c1ccccc1,val,9,1,1,309993 +neg,NEG-C002652,CC(NC(=O)Cn1cc(CO)nn1)c1ccc(Cl)cc1Cl,val,5,1,1,41142 +neg,NEG-C002666,CC(NC(=O)Nc1csnc1-c1ccccc1)C(=O)NCC(F)(F)F,val,8,1,1,456949 +neg,NEG-C002668,CC(NC(=O)OC(C)(C)C)C1CCC(C(=O)Nc2ccncc2)CC1,val,8,1,1,271942 +neg,NEG-C002670,CC(NC(=O)OC(C)(C)C)c1cccc(C(=O)O)c1,val,8,1,1,74729 +neg,NEG-C002682,CC(NC(=O)c1ccc(F)cc1)c1ccc2c(c1)CCN2C(=O)C1CCOCC1,val,5,1,1,354558 +neg,NEG-C002698,CC(NC(=O)c1ccoc1)C(=O)NCC1(N2CCOCC2)CCCCC1,val,5,1,1,271971 +neg,NEG-C002716,CC(NS(=O)(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1)C(=O)NC(C)(C)C,val,7,1,1,106920 +neg,NEG-C002734,CC(O)(C(=O)O)c1ccc(F)cc1,val,8,1,1,446207 +neg,NEG-C002742,CC(O)(CC(=O)O)CC(=O)O[C@@H]1[C@@H](O)[C@H](OCCc2ccccc2)O[C@H](CO)[C@H]1O,val,5,1,1,484776 +neg,NEG-C002757,CC(O)(CNC(=O)C1CC=CCC1)c1ccc2c(c1)OCO2,val,4,1,1,185673 +neg,NEG-C002764,CC(O)(CNC(=O)Cc1ccc(F)cc1)c1cc2ccccc2s1,val,8,1,1,245876 +neg,NEG-C002772,CC(O)(CNC(=O)c1cc(-c2ccccc2)on1)Cc1ccco1,val,5,1,1,210872 +neg,NEG-C002787,CC(O)(CNC(=O)c1cncc(Br)c1)c1ccco1,val,8,1,1,39160 +neg,NEG-C002792,CC(O)(CNS(=O)(=O)Cc1ccccc1Cl)Cc1ccco1,val,8,1,1,458610 +neg,NEG-C002804,CC(O)(Cn1ccccc1=O)C(=O)O,val,5,1,1,440685 +neg,NEG-C002812,CC(O)C(CCCCCCCCCCCCCCCCC(O)C(C)NCC(=O)O)OC1OC(CO)C(O)C(O)C1O,val,4,1,1,408096 +neg,NEG-C002815,CC(O)C(O)(C(=O)OCc1ccccc1NC(=O)CCC(=O)O)C(C)O,val,7,1,1,526358 +neg,NEG-C002819,CC(O)CC(=O)c1cc(O)ccc1O,val,5,1,1,3012 +neg,NEG-C002827,CC(O)CNC(C)c1cccc(S(N)(=O)=O)c1,val,5,1,1,18452 +neg,NEG-C002831,CC(O)c1cc(C(=O)N[C@@H](C)Cn2ccc(-c3ccc(C#N)c(Cl)c3)n2)n[nH]1,val,13,1,1,248467 +neg,NEG-C002836,CC(OC(=O)c1ccc(Cc2c(O)c3ccccc3oc2=O)cc1)(C(F)(F)F)C(F)(F)F,val,8,1,1,302606 +neg,NEG-C002838,CC(ONC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)Nc1ccc(Cl)cc1,val,5,1,1,471843 +neg,NEG-C002841,CC(Oc1ccc(C(F)(F)F)cc1)C(=O)O,val,8,1,1,9071 +neg,NEG-C002852,CC(Oc1ccc2c3c(c(=O)oc2c1)CCC3)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,val,8,1,1,384157 +neg,NEG-C002853,CC(Oc1ccc2c3c(c(=O)oc2c1)CCCC3)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,val,5,1,1,391667 +neg,NEG-C002860,CC(Oc1ccccc1)C(=O)N1CCC(CC(=O)O)CC1,val,5,1,1,147319 +neg,NEG-C002867,CC(Oc1ccccc1C(F)(F)F)C(=O)O,val,8,1,1,9063 +neg,NEG-C002871,CC(Oc1cccnc1)C(=O)O,val,8,1,1,438937 +neg,NEG-C002874,CC(Sc1nc(=O)cc(-c2ccccc2)[nH]1)c1ccccc1,val,8,1,1,527858 +neg,NEG-C002895,CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2[nH]ncc2c1)c1ccc(F)cc1Cl,val,4,1,1,550835 +neg,NEG-C002906,CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCCc1ccc(O)c(O)c1,val,5,1,1,406946 +neg,NEG-C002913,CC1(C(=O)NC2CC(=O)N(C3CC3c3ccccc3)C2)CCC(=O)NC1,val,8,1,1,484272 +neg,NEG-C002914,CC1(C(=O)NCc2ccc(F)cc2)CCCN(C(=O)NCCc2ccccc2)C1,val,5,1,1,357514 +neg,NEG-C002931,CC1(C(=O)O)CCCN1CC(=O)Nc1ccc(F)cc1Cl,val,8,1,1,65202 +neg,NEG-C002937,CC1(C)C(=O)C(C)(C)c2cc(C(=O)Nc3ccc(C(=O)O)cc3)ccc21,val,4,1,1,311960 +neg,NEG-C002943,CC1(C)C(=O)NC2=C1C(=O)C(=O)c1ccccc12,val,8,1,1,56826 +neg,NEG-C002952,CC1(C)C(C(=O)Nc2ccc(S(=O)(=O)c3ccc(NC(=O)C4C(C)(C)C4(C)C)cc3)cc2)C1(C)C,val,8,1,1,553181 +neg,NEG-C002953,CC1(C)C(C(F)(F)F)CCN1C(=O)c1ccnc(C(=O)O)c1,val,8,1,1,509708 +neg,NEG-C002954,CC1(C)C2CCC(CO[C@@H]3O[C@H](CO[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)C1C2,val,5,1,1,327486 +neg,NEG-C002966,CC1(C)CC(=O)C(C2C3=C(CC(C)(C)CC3=O)Oc3ccccc32)C(=O)C1,val,5,1,1,356520 +neg,NEG-C002983,CC1(C)CC(NC(=O)C2CC(C(=O)O)=NN2c2ccccc2)CCO1,val,5,1,1,530984 +neg,NEG-C002987,CC1(C)CC(NC(=O)Nc2cnn(CC(F)(F)F)c2)CCO1,val,8,1,1,452467 +neg,NEG-C002998,CC1(C)CC2C(C1)C(C)(O)C13CC1(COC3=O)C2O,val,5,1,1,111715 +neg,NEG-C003003,CC1(C)CC2C=C(C(=O)O)C3COC(=O)C(O)(CO)C23C1,val,5,1,1,107590 +neg,NEG-C003008,CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1,val,8,1,1,422434 +neg,NEG-C003010,CC1(C)CCC(NC(=O)c2cc3c(F)cc(F)cc3[nH]2)CC1,val,8,1,1,178802 +neg,NEG-C003024,CC1(C)CCCCC1CC(=O)NS(=O)(=O)c1ccc2n[nH]nc2c1,val,8,1,1,149489 +neg,NEG-C003030,CC1(C)CC[C@@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(C1)C1=CCC3[C@@]4(C)CC[C@@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H](O[C@@H]6OC[C@](O)(CO)[C@H]6O)[C@H]5O)C(C)(C)C4CC[C@@]3(C)[C@]1(C)C[C@H]2O,val,4,1,1,500325 +neg,NEG-C003037,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(CO)C5CC[C@]43C)C2C1,val,4,1,1,416352 +neg,NEG-C003041,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)C5CC[C@]43C)[C@@H]2[C@@H]1O,val,5,1,1,407566 +neg,NEG-C003045,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,val,4,1,1,416474 +neg,NEG-C003059,CC1(C)CC[C@]2(C(=O)O)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,val,4,1,1,407493 +neg,NEG-C003060,CC1(C)CC[C@]2(C(=O)O)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(C=O)[C@@H]5CC[C@]43C)[C@@H]2C1,val,4,1,1,498217 +neg,NEG-C003061,CC1(C)CC[C@]2(C(=O)O)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1,val,4,1,1,407605 +neg,NEG-C003062,CC1(C)CC[C@]2(C(=O)O)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,val,6,1,1,416781 +neg,NEG-C003064,CC1(C)CC[C@]2(C(=O)O)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(CO)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1,val,4,1,1,416666 +neg,NEG-C003071,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6OC6OC(CO)C(O)C(O)C6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1,val,6,1,1,423812 +neg,NEG-C003094,CC1(C)CN(C(=O)c2cnc3[nH]c(=O)[nH]c3c2)CC(C(F)(F)F)O1,val,6,1,1,63600 +neg,NEG-C003104,CC1(C)C[C@@]2(C[C@@H]2C(=O)O)c2ccccc2O1,val,4,1,1,67676 +neg,NEG-C003105,CC1(C)C[C@H]2CN(C(=O)Cc3cc(=O)[nH]c(=O)[nH]3)C[C@H]21,val,8,1,1,73600 +neg,NEG-C003107,CC1(C)Cc2c(sc(NC(=O)N3CCCCC3)c2C#N)CO1,val,5,1,1,520008 +neg,NEG-C003112,CC1(C)Cc2cc(S(=O)(=O)NCc3nnc(C(C)(C)C)s3)ccc2O1,val,4,1,1,190503 +neg,NEG-C003120,CC1(C)OC2CC(=O)OCC23C1CC(=O)C1(C)C2=CC(=O)OC(c4ccoc4)C2(C)CCC13,val,4,1,1,387672 +neg,NEG-C003128,CC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1ccc(=O)[nH]c1=O,val,5,1,1,450489 +neg,NEG-C003134,CC1(C)Oc2cc(NS(C)(=O)=O)ccc2N(c2ccc(F)cc2)C1=O,val,5,1,1,166939 +neg,NEG-C003135,CC1(C)Oc2cc3oc(-c4cc(O)cc(O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)c4)cc3cc2CC1O,val,3,1,1,367835 +neg,NEG-C003140,CC1(C)SC2c3ccccc3C(=O)N2C1C(=O)Nc1ncn[nH]1,val,16,1,1,91260 +neg,NEG-C003142,CC1(C)SCCN(S(=O)(=O)c2ccc(Oc3ccncc3)cc2)[C@H]1C(=O)NO,val,5,1,1,221762 +neg,NEG-C003148,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O,val,10,1,1,139562 +neg,NEG-C003161,CC1(C)c2cc(Cl)ccc2N(CCc2nn[nH]n2)c2ccc(Cl)cc21,val,5,1,1,205555 +neg,NEG-C003174,CC1(CNS(=O)(=O)c2ccc(F)c(Cl)c2)CCOCC1,val,6,1,1,46467 +neg,NEG-C003180,CC1(NC(=O)Nc2ccn3ccnc3c2)CCCOC1,val,5,1,1,72023 +neg,NEG-C003192,CC1(NS(=O)(=O)c2ccc(OCC(=O)O)cc2)CCOC1,val,5,1,1,48237 +neg,NEG-C003207,CC1(c2ccc(CNC(=O)Nc3ccc(N4CCCC4=O)cc3)cc2)NC(=O)NC1=O,val,8,1,1,336684 +neg,NEG-C003220,CC1(c2ccccc2)CN(C(=O)Nc2ccc(S(C)(=O)=O)cn2)C1,val,5,1,1,175924 +neg,NEG-C003222,CC12CC(O)C(O)C=C1c1cc(O)cc(O)c1C(=O)O2,val,5,1,1,62503 +neg,NEG-C003226,CC12CCC(=O)N1c1ccccc1C(=O)N2CC(=O)NCCn1ncnn1,val,6,1,1,177854 +neg,NEG-C003227,CC12CCC(C(=O)N(NC(=O)c3ccccc3Cl)C1=O)C2(C)C,val,3,1,1,174068 +neg,NEG-C003234,CC1=C(C#N)C(c2ccc3n[nH]c(C)c3c2)C(C#N)=C(C)N1,val,5,1,1,162659 +neg,NEG-C003237,CC1=C(C(=O)N(C)Cc2nc3ccccc3[nH]2)CCO1,val,5,1,1,96082 +neg,NEG-C003238,CC1=C(C(=O)N2CCN(S(=O)(=O)c3ccc(C(=O)O)cc3)CC2)CCC1,val,8,1,1,530863 +neg,NEG-C003247,CC1=C(C(=O)Nc2ccccc2)C(c2cn(C)nc2C)NC(=O)N1,val,8,1,1,177312 +neg,NEG-C003248,CC1=C(C(=O)Nc2ccccc2C)C(c2ccccc2OCc2ccccc2)n2nnnc2N1,val,6,1,1,384305 +neg,NEG-C003254,CC1=C(C(=O)O)/C(=C\CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(OC(=O)/C=C\c2ccc(O)cc2)C1,val,5,1,1,369121 +neg,NEG-C003263,CC1=C(C(=O)OC(C)C)C(c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)NC(=O)N1,val,5,1,1,364571 +neg,NEG-C003277,CC1=C(CC/C(C)=C/C(=O)O)[C@@]2(C)CCCC(C)(C)C2CC1=O,val,5,1,1,301355 +neg,NEG-C003280,CC1=C(COC2OC(CO)C(O)C(O)C2O)C(C(CO)C(=O)O)CC1,val,5,1,1,154503 +neg,NEG-C003287,CC1=C(c2ccccc2)S(=O)(=O)N=C1N1CCCN(C(=O)NC2CCCCC2)CC1,val,2,1,1,345187 +neg,NEG-C003288,CC1=C(c2ccccc2)S(=O)(=O)N=C1N1CCCN(C(=O)Nc2cccc(C#N)c2)CC1,val,8,1,1,352776 +neg,NEG-C003291,CC1=C2C(=O)C=C(CO)C2C2OC(=O)C(CS(=O)(=O)O)C2C(OC(=O)Cc2ccc(O)cc2)C1,val,5,1,1,354136 +neg,NEG-C003307,CC1=CC(=O)NS(=O)(=O)O1,val,8,1,1,424706 +neg,NEG-C003308,CC1=CC(=O)[C@@H](O)[C@@]2(C)C1C[C@H]1OC(=O)[C@H](O)[C@@]3(O)[C@@H](C)[C@@H](O)[C@H](O)C2[C@@]13C,val,1,1,1,299871 +neg,NEG-C003312,CC1=CC(=O)[C@@H](O)[C@]2(C)[C@H]3[C@@]4(O)OC[C@@]35[C@@H](C[C@@H]12)OC(=O)[C@H](O)[C@@]5(O)[C@@]1(CO1)[C@H]4O,val,5,1,1,293857 +neg,NEG-C003314,CC1=CC23[C@H](C=C(C(=O)O)[C@@H]2COC(=O)[C@]3(O)CO)[C@@H]1C,val,5,1,1,101675 +neg,NEG-C003317,CC1=CCC(C(=O)O)C(C(=O)Nc2ccc(-c3cn4cccc(C)c4n3)cc2)C1,val,5,1,1,492043 +neg,NEG-C003325,CC1=C\[C@@H](O)CC(=O)Cc2nc(co2)C(=O)N2CCC=C2C(=O)O[C@H](C(C)C)[C@H](C)/C=C/C(=O)NC\C=C\1,val,13,1,1,400113 +neg,NEG-C003326,CC1=NC(=O)C=CC1C(=O)O,val,5,1,1,433399 +neg,NEG-C003347,CC1=Nc2cccc(C(=O)O)c2C1(C)C,val,4,1,1,449552 +neg,NEG-C003351,CC1C(=O)CC2C3CCC(C(=O)O)C12CC3(C)CO,val,4,1,1,111734 +neg,NEG-C003369,CC1CC(C(=O)NC2CCCN(S(C)(=O)=O)C2)CCO1,val,5,1,1,53650 +neg,NEG-C003372,CC1CC(C(=O)O)CN(C(=O)Cc2ccc3c(c2)CCCO3)C1,val,8,1,1,229828 +neg,NEG-C003384,CC1CC(NC(=O)Nc2cnc(C(C)(C)C)nc2)C1,val,6,1,1,77942 +neg,NEG-C003385,CC1CC(NS(=O)(=O)c2cc(F)ccc2NCC(=O)N(C)C)C1,val,5,1,1,460190 +neg,NEG-C003387,CC1CC(O)/C=C/C(O)C(O)CC(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1,val,5,1,1,220269 +neg,NEG-C003411,CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C(=O)O)C5CCC43C)C2C1(C)O,val,4,1,1,407385 +neg,NEG-C003413,CC1CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C(=O)O)C(=CCC4C5(C)CCC(OC6OC(C)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1C,val,5,1,1,556149 +neg,NEG-C003425,CC1CCC23COC(=O)C2=CC(O)CC3C1(C)CCc1ccoc1,val,5,1,1,297287 +neg,NEG-C003427,CC1CCC2C(C(=O)O)=CC3(O)CC(C)(C)CC123,val,8,1,1,111630 +neg,NEG-C003432,CC1CCC2C(C)(C)CC(C)(CO)C2(O)C1C(=O)O,val,8,1,1,114972 +neg,NEG-C003434,CC1CCC2C(C)(C)[C@H](O)CC[C@]2(C)C12Cc1c(O)cc3c(c1O2)CN(C(CCC(=O)O)C(=O)O)C3=O,val,5,1,1,400639 +neg,NEG-C003437,CC1CCCC(O)(CNC(=O)C2CCC(=O)N2)C1,val,8,1,1,52705 +neg,NEG-C003443,CC1CCCC2OC2C(=O)c2c(O)cc(O)cc2CC(=O)O1,val,10,1,1,136328 +neg,NEG-C003453,CC1CCCCN1S(=O)(=O)c1ccccc1C(=O)O,val,5,1,1,48072 +neg,NEG-C003456,CC1CCCN(C(=O)C(Cc2cn(-c3cncc(C(=O)O)c3)nn2)C2CC2)C1,val,8,1,1,295572 +neg,NEG-C003457,CC1CCCN(C(=O)C2CCCOC2)C1C(=O)O,val,5,1,1,52526 +neg,NEG-C003464,CC1CCCN(S(=O)(=O)c2csc(C(=O)O)c2)CC1,val,5,1,1,31013 +neg,NEG-C003476,CC1CCN(C(=O)Nc2cc(C(C)(C)C)nn2C)CC12CCC2,val,5,1,1,237743 +neg,NEG-C003478,CC1CCN(C(=O)Nc2cnn(CC(F)F)c2)CCS1(=O)=O,val,7,1,1,31219 +neg,NEG-C003480,CC1CCN(C(=O)c2cc3c(s2)CCC(C(=O)NCc2cccnc2)C3)CC1,val,5,1,1,342009 +neg,NEG-C003488,CC1CCN(S(=O)(=O)c2cc(C(=O)NCc3ccc(Br)cc3)n(C)c2)CC1,val,4,1,1,263629 +neg,NEG-C003502,CC1CCc2c(sc(NC(=O)c3cccnc3Cl)c2C#N)C1,val,8,1,1,120072 +neg,NEG-C003506,CC1CCc2oc3ccc(NS(=O)(=O)c4cccs4)cc3c2C1,val,8,1,2,169584 +neg,NEG-C003510,CC1CCn2ncc(C(=O)NS(=O)(=O)c3ccc(Cl)cn3)c2C1,val,8,1,1,63221 +neg,NEG-C003513,CC1CN(C(=O)CCCc2nc3ccccc3c(=O)[nH]2)Cc2ccccc21,val,8,1,1,335909 +neg,NEG-C003515,CC1CN(C(=O)Cn2cc(NC(=O)NCC(C)(O)c3cccc(Cl)c3)cn2)CC(C)O1,val,5,1,1,323876 +neg,NEG-C003516,CC1CN(C(=O)NCc2ccc(-n3ccnc3)nc2)CC(c2ccccc2)O1,val,5,1,1,542435 +neg,NEG-C003522,CC1CN(C(=O)c2cnc3nc[nH]c3c2)CCC1c1ccccc1,val,5,1,1,253503 +neg,NEG-C003524,CC1CN(CC(=O)Nc2sc3c(c2C#N)CCCC3)CC(C)O1,val,4,1,1,189838 +neg,NEG-C003526,CC1CN(CCNC(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3)c2)CCO1,val,5,1,1,323135 +neg,NEG-C003530,CC1CN(S(=O)(=O)c2ccc3c4c(cccc24)C(=O)N3)CC(C)O1,val,6,1,1,171761 +neg,NEG-C003537,CC1COCCN1C(=O)CC1(CC(=O)O)CCCC1,val,5,1,1,78922 +neg,NEG-C003540,CC1Cc2cc(C(O)=C3C(=O)C(=O)N(CCN(C)C)C3c3cccc(Cl)c3)ccc2O1,val,8,1,1,366195 +neg,NEG-C003547,CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,val,13,1,1,125740 +neg,NEG-C003552,CC1NC(=O)CNC(=O)C(C(C)C)NC(=O)C(C)NC(=O)C(Cc2c[nH]c3ccccc23)NC1=O,val,5,1,1,371381 +neg,NEG-C003563,CC1OC(OC2C(=O)c3c(O)cc(O)cc3OC2c2ccc(O)c(O)c2)C(O)C(O)C1O,val,8,1,1,314566 +neg,NEG-C003565,CC1OC(OC2C(C)OC(OC3C(O)C(OC4(COC(=O)/C=C/c5ccc(O)cc5)OC(CO)C(O)C4O)OC(CO)C3OC(=O)/C=C/c3ccc(O)cc3)C(O)C2O)C(O)C(O)C1O,val,4,1,1,420691 +neg,NEG-C003579,CC1OC(OC2C(OC3C(O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5[C@@H]7CC(C)(C)C[C@@H](O)[C@]7(C)CC[C@]56C)C4(C)C)OC(C(=O)O)C(O)C3O)OC(CO)C(O)C2O)C(O)C(O)C1O,val,6,1,1,556667 +neg,NEG-C003580,CC1OC(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(C(=O)OC5OC(CO)C(O)C(O)C5O)CCC34C(=O)O)C2(C)C)C(O)C(O)C1O,val,4,1,1,556137 +neg,NEG-C003582,CC1OC(OCC2OC(Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)C(O)C(O)C2O)C(O)C(O)C1O,val,4,1,1,393462 +neg,NEG-C003583,CC1OC(OCC2OC(Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O,val,11,1,1,412913 +neg,NEG-C003590,CC1OC2(CCN(C(=O)NCc3ccccc3Cl)CC2)NC1=O,val,8,1,1,141364 +neg,NEG-C003616,CCC(=O)N1CCC(NS(=O)(=O)c2cncc(Cl)c2)C1,val,8,1,1,28915 +neg,NEG-C003618,CCC(=O)N1CCCCC1C(=O)NC1CC(=O)N(c2cccc(OC)c2)C1,val,5,1,1,298002 +neg,NEG-C003630,CCC(=O)NNC(=O)c1ccc(-n2nnnc2C2(Nc3ccccc3)CCCCC2)cc1,val,8,1,1,547674 +neg,NEG-C003631,CCC(=O)NS(=O)(=O)c1ccc(-c2c(-c3ccccc3)noc2C)cc1,val,21,1,1,246669 +neg,NEG-C003632,CCC(=O)NS(=O)(=O)c1ccc(NC(=O)Cc2ccc(Br)c(Oc3cc(Cl)cc(C#N)c3)c2F)c(Cl)c1,val,8,1,1,361615 +neg,NEG-C003635,CCC(=O)Nc1c2c(nn1-c1cccc(Cl)c1)C[S+]([O-])C2,val,5,1,1,453774 +neg,NEG-C003637,CCC(=O)Nc1ccc(-c2nc3c(C)cccc3c(=O)o2)cc1,val,8,1,1,204141 +neg,NEG-C003645,CCC(=O)Nc1ccc(NC(=O)CC2OC(=O)c3ccccc32)cc1,val,8,1,1,246485 +neg,NEG-C003647,CCC(=O)Nc1ccc(NC(=O)c2cc(C(F)(F)F)nn2C)cc1,val,8,1,1,89938 +neg,NEG-C003650,CCC(=O)Nc1cccc(C(=O)N2CCCC(C(=O)O)C2)c1,val,7,1,1,142758 +neg,NEG-C003660,CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@@]21C,val,2,1,1,400476 +neg,NEG-C003661,CCC(=O)O[C@@H](O[P@](=O)(CCCCc1ccccc1)CC(=O)N1C[C@H](C2CCCCC2)C[C@H]1C(=O)O)C(C)C,val,16,1,1,407257 +neg,NEG-C003663,CCC(=O)c1cc(-c2ccc(Cl)cc2)n(-c2ccc(S(N)(=O)=O)cc2)c1C,val,5,1,1,279205 +neg,NEG-C003668,CCC(C(=O)NCC(O)c1ccc(-c2ccco2)cc1)c1ccccc1,val,5,1,1,490179 +neg,NEG-C003679,CCC(C(=O)Nc1cccc(-c2cn3c(n2)SCC3)c1)c1ccccc1,val,4,1,1,311495 +neg,NEG-C003688,CCC(C(=O)O)N(C)C(=O)Cc1csc(C)n1,val,5,1,1,17384 +neg,NEG-C003689,CCC(C(=O)O)N(C)C(=O)c1ccc(C)cc1Cl,val,4,1,1,507661 +neg,NEG-C003694,CCC(C(=O)O)n1cccn1,val,3,1,1,557671 +neg,NEG-C003695,CCC(C(=O)O)n1nc(C(F)(F)F)c2c1CCC2,val,8,1,1,447927 +neg,NEG-C003700,CCC(C)(C)C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,val,8,1,1,144007 +neg,NEG-C003708,CCC(C)(OC(C)=O)C(=O)O[C@H]1[C@H](OC(C)=O)[C@]2(CO)[C@H](O)[C@H](O)[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7OC[C@H](O)[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2CC1(C)C,val,2,1,1,428150 +neg,NEG-C003738,CCC(C)C1NC(=O)C2CCCN2C(=O)C(C(C)C)NC(=O)c2ccccc2NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(C)NC(=O)C(C(C)O)NC1=O,val,5,1,1,555858 +neg,NEG-C003741,CCC(C)CC(C)CC(CO)CC(C)/C=C(C)/C=C(/CC(C)C(=O)O)C(=O)O,val,5,1,1,361276 +neg,NEG-C003747,CCC(C)N(CC(=O)O)C(=O)c1ccc(F)cc1,val,8,1,1,507786 +neg,NEG-C003749,CCC(C)NC(=O)Cn1cccc(-c2nc(-c3ccc(OC)c(OC)c3)no2)c1=O,val,5,1,1,318706 +neg,NEG-C003758,CCC(C)[C@@H](CO)NC(=O)C1CCN(c2ccc3nnnn3n2)CC1,val,5,1,1,521302 +neg,NEG-C003763,CCC(C)c1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1,val,8,1,1,262978 +neg,NEG-C003765,CCC(C)c1ccc(S(=O)(=O)N2CC(=O)Nc3ccccc32)cc1,val,8,1,1,217608 +neg,NEG-C003768,CCC(C)n1[nH]c(=O)c2c1NC(=O)CSC2c1ccc(Cl)cc1Cl,val,5,1,1,129355 +neg,NEG-C003769,CCC(C)n1ncc(C(=O)Nc2ccnc(OCCN(C)C)c2)c1C1CC1,val,5,1,1,484996 +neg,NEG-C003784,CCC(CC)C(=O)NCCNc1ccc(-n2cccn2)nn1,val,8,1,1,111377 +neg,NEG-C003794,CCC(CC)COC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)Oc1ccccc1,val,8,1,1,395650 +neg,NEG-C003797,CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O,val,13,1,1,79124 +neg,NEG-C003799,CCC(CC)c1nnc(NC(=O)CS(=O)(=O)Cc2ccccc2)s1,val,8,1,1,463595 +neg,NEG-C003809,CCC(CO)NC(=O)c1ccccc1C(=O)c1ccc(Cl)cc1,val,8,1,1,209082 +neg,NEG-C003821,CCC(NC(=O)CCC1CCNC1)c1ncc(-c2ccccc2)[nH]1,val,5,1,1,268710 +neg,NEG-C003823,CCC(NC(=O)Cc1c(C)nn(C)c1C)(C(=O)O)c1ccc(Cl)cc1,val,5,1,1,223363 +neg,NEG-C003830,CCC(NC(=O)c1ccc(CNC(=O)C2CCCO2)cc1)C(=O)O,val,5,1,1,525913 +neg,NEG-C003838,CCC(O)(C(=O)O)c1cccc(Cl)c1,val,7,1,1,1200 +neg,NEG-C003842,CCC(Oc1ccc(F)cc1)C(=O)Nc1nc2c(s1)CCCC2,val,5,1,1,468566 +neg,NEG-C003863,CCC1(C)Cc2c(sc3nnn(CC(=O)Nc4cccc(Cl)c4)c(=O)c23)CO1,val,5,1,1,248391 +neg,NEG-C003890,CCC1C(=O)NCCN1CC(=O)Nc1cccc(F)c1,val,5,1,1,454712 +neg,NEG-C003893,CCC1C(C(=O)O)CCN1S(=O)(=O)c1c(C)ccc2cccnc12,val,5,1,1,180326 +neg,NEG-C003896,CCC1CC(C(=O)Nc2ccc(C)c(S(=O)(=O)Nc3ccc(Cl)cc3)c2)CC(=O)N1,val,6,1,1,316851 +neg,NEG-C003911,CCC1COCCN1CCOc1cccc(C(=O)O)c1,val,5,1,1,109458 +neg,NEG-C003929,CCCC(=O)NC(=S)Nc1cccc(-c2nc3ncccc3o2)c1,val,5,1,1,522750 +neg,NEG-C003938,CCCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)C2CC2)c1,val,8,1,1,98347 +neg,NEG-C003951,CCCC(=O)c1c(O)c(C)c(O)c(CC2=C(O)C(C)(C)C(=O)C(C(C)=O)=C2O)c1O,val,8,1,1,341751 +neg,NEG-C003952,CCCC(=O)c1c(O)c(CC2=C(O)C(C)(C)C(=O)C(C(C)=O)=C2O)c(O)c(Cc2c(O)c(CC3=C(O)C(C)(C)C(=O)C(C(C)=O)=C3O)c(O)c(C(=O)CCC)c2O)c1O,val,5,1,1,421586 +neg,NEG-C003964,CCCC(CCC)C(=O)Nc1c2c(nc3c1CCC3)CCCC2,val,8,1,2,300730 +neg,NEG-C003965,CCCC(CCC)C(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1,val,8,1,1,194073 +neg,NEG-C003967,CCCC(NC(=O)/C(C#N)=C/c1nc(Cl)ccc1Cl)c1ccc(OCCN2CCOCC2)cc1,val,3,1,1,550471 +neg,NEG-C003975,CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)[C@H](C(=O)O)C(C)C,val,26,1,1,369594 +neg,NEG-C003978,CCCCC(=O)NC(=S)Nc1cccc(NC(=O)c2ccco2)c1,val,5,1,1,176139 +neg,NEG-C003981,CCCCC(=O)Nc1ccc(C(=O)OC2CCCCC2)cc1,val,6,1,1,476932 +neg,NEG-C003982,CCCCC(=O)Nc1ccc(NC(=O)c2cccs2)cc1OC,val,8,1,1,180159 +neg,NEG-C003987,CCCCC(=O)Nc1nnc(COc2ccc(C(C)(C)C)cc2)s1,val,5,1,1,233067 +neg,NEG-C003991,CCCCC(C(=O)O)N1C(=O)c2ccccc2C1=O,val,5,1,1,64937 +neg,NEG-C004000,CCCCC(F)(F)C(=O)CC[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O,val,8,1,1,301806 +neg,NEG-C004016,CCCCC1CCC(C(=O)NC2CCS(=O)(=O)C2)CC1,val,5,1,1,115116 +neg,NEG-C004021,CCCCC1CCC(c2nc(C#N)c(NCCCN3CCOCC3)o2)CC1,val,3,1,1,327143 +neg,NEG-C004031,CCCCCC(O)c1c(O)cc2c(c1O)C(=O)c1c(O)cc(O)cc1C2=O,val,5,1,1,482480 +neg,NEG-C004038,CCCCCCC(O)C(=O)O,val,5,1,1,436421 +neg,NEG-C004042,CCCCCCC1OC23OC1CCC2CCC(O)C3O,val,4,1,1,521423 +neg,NEG-C004045,CCCCCCCC(=O)OC[C@@H](O)[C@@H](OC)[C@@H]1OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O,val,8,1,1,488896 +neg,NEG-C004050,CCCCCCCC/C=C\CCCCCCC(O)C(=O)O,val,5,1,1,238389 +neg,NEG-C004076,CCCCCCCCCCCc1c(O)cc(O)cc1C(=O)OC(CCC)CCCCCCCc1cc(OS(=O)(=O)O)cc(OS(=O)(=O)O)c1,val,3,1,1,415552 +neg,NEG-C004091,CCCCCCNC(=O)CC1SC(Nc2ccc(Cl)cc2)=NC1=O,val,8,1,1,185925 +neg,NEG-C004093,CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1,val,2,1,1,498933 +neg,NEG-C004102,CCCCCCc1nnc(NC(=O)CCc2ccccc2)s1,val,1,1,1,190704 +neg,NEG-C004107,CCCCCN=C(N)N/N=C/c1c[nH]c2ccc(OC)cc12,val,5,1,1,151343 +neg,NEG-C004108,CCCCCNC(=O)CC(C)CC1=NS(=O)(=O)c2ccccc2N1,val,6,1,1,471186 +neg,NEG-C004119,CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O,val,13,1,1,302033 +neg,NEG-C004124,CCCCCc1c(C)[nH]c(SCc2cc(C)ccc2C)nc1=O,val,4,1,1,268613 +neg,NEG-C004135,CCCCN(C)S(=O)(=O)c1ccc(NC(=O)Cn2cnc3ccccc3c2=O)cc1,val,8,1,1,318664 +neg,NEG-C004137,CCCCN(CCCC)C(=O)CSc1nc2sc(C)c(C)c2c(=O)[nH]1,val,8,1,1,477248 +neg,NEG-C004152,CCCCNC(=O)CC1CCN(C(=O)c2[nH]c(C)cc2C)CC1,val,4,1,1,237278 +neg,NEG-C004159,CCCCNC(=O)NS(=O)(=O)c1ccc(N)cc1,val,3,1,1,17948 +neg,NEG-C004162,CCCCNC(=O)c1ccccc1NC(=O)C1CCN(C(=O)C(C)(C)C)CC1,val,5,1,1,491302 +neg,NEG-C004168,CCCCNc1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1ccccc1,val,13,1,1,469034 +neg,NEG-C004170,CCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(OCCN(C)C)nc3)c2n1,val,8,1,1,271560 +neg,NEG-C004184,CCCCOc1c(Cl)cc(C(=O)Nc2nonc2CC)cc1Cl,val,5,1,1,94956 +neg,NEG-C004187,CCCCOc1ccc(/C=N/NC2=NC(=O)C(CC(=O)O)S2)cc1,val,5,1,1,139385 +neg,NEG-C004192,CCCCOc1ccc(C(=O)Nc2cc(N3CCCS3(=O)=O)ccc2C)cc1,val,5,1,1,488207 +neg,NEG-C004193,CCCCOc1ccc(C(=O)Nc2ccc(N3CCCCS3(=O)=O)cc2)cc1,val,5,1,1,488196 +neg,NEG-C004194,CCCCOc1ccc(C(=O)Nc2ccc(OC)c(N3CCCCC3=O)c2)cc1,val,5,1,1,493022 +neg,NEG-C004206,CCCCOc1ccc(NC(=S)Nc2ccc(C)cc2)cc1,val,5,1,1,224926 +neg,NEG-C004207,CCCCOc1ccc(S(=O)(=O)Nc2cnc(N(C)C)nc2N(C)C)cc1,val,4,1,1,477294 +neg,NEG-C004210,CCCCOc1cccc(C(=O)Nc2ncnc3sccc23)c1,val,9,1,2,167233 +neg,NEG-C004217,CCCCS(=N)(=O)CC[C@H](N)C(=O)O,val,5,1,1,436530 +neg,NEG-C004220,CCCCS(=O)(=O)N1CCN(Cc2nc3ccccc3[nH]2)CC1,val,8,1,1,521154 +neg,NEG-C004238,CCCCc1c(O)[nH]c(-c2ccccc2)c(C(=O)c2ccccc2)c1=O,val,8,1,1,333161 +neg,NEG-C004243,CCCCc1cc(=O)oc2c(C)c(OC(C)C(=O)N[C@@H](CCC(=O)O)C(=O)O)ccc12,val,8,1,1,546212 +neg,NEG-C004264,CCCCc1nc(C)c(CC(=S)N(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,val,13,1,1,552427 +neg,NEG-C004267,CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,val,26,1,1,335449 +neg,NEG-C004272,CCCCc1oc2ccc(NS(C)(=O)=O)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1,val,19,1,1,554226 +neg,NEG-C004274,CCCCn1c(=O)c(C(=O)c2nn[nH]n2)c(O)c2ccccc21,val,5,1,1,513005 +neg,NEG-C004289,CCCN(CC(=O)O)C(=O)c1ccc(C)[nH]c1=O,val,8,1,1,29472 +neg,NEG-C004293,CCCN(CC(=O)O)S(=O)(=O)c1ccc(OC)c(F)c1,val,8,1,1,505927 +neg,NEG-C004304,CCCN(CCC)S(=O)(=O)c1ccc(C(=O)O)cc1,val,13,1,1,50782 +neg,NEG-C004309,CCCN1C(=O)C(C)(C)COc2ccc(NS(=O)(=O)c3ccc(CC)s3)cc21,val,5,1,1,296714 +neg,NEG-C004321,CCCN1CCN(c2ccc(C(=O)NC3(C(=O)NCC#N)CCCCC3)cc2)CC1,val,5,1,1,360658 +neg,NEG-C004325,CCCNC(=O)C(C)NC(=O)NCc1cccc(Oc2ccccc2F)c1,val,5,1,1,292026 +neg,NEG-C004327,CCCNC(=O)C1CCCN(c2nc(C(F)(F)F)ns2)C1,val,5,1,1,505983 +neg,NEG-C004328,CCCNC(=O)CN1CCC(Nc2cc(C(F)(F)F)nc3ncnn23)CC1,val,4,1,1,147955 +neg,NEG-C004333,CCCNC(=O)Nc1cc(-c2ccccc2)sc1C(=O)OCC,val,5,1,1,180173 +neg,NEG-C004334,CCCNC(=O)Nc1ccc(Oc2ncnc3cc(OC)c(OC)cc23)cc1Cl,val,5,1,1,284171 +neg,NEG-C004343,CCCNS(=O)(=O)c1csc(C(=O)O)c1,val,5,1,1,558276 +neg,NEG-C004345,CCCNc1c(F)cc2c(=O)c(C(=O)O)cn(CC)c2c1F,val,13,1,1,457195 +neg,NEG-C004348,CCCOC(=O)c1ccc(NC(=O)C2C3C=CC(O3)C2C(=O)O)cc1,val,5,1,1,474124 +neg,NEG-C004352,CCCOCC(=O)N1CCCC1c1n[nH]nc1C(=O)OCC,val,8,1,1,78363 +neg,NEG-C004361,CCCOc1ccc(C(=O)NS(=O)(=O)c2cnn3c2OCCC3)c(OCCC)c1,val,7,1,1,480689 +neg,NEG-C004368,CCCOc1ccc(NC(=O)c2cncc(-c3cnn(C)c3)c2)cc1Cl,val,5,1,1,248350 +neg,NEG-C004369,CCCOc1ccc(OCCSc2nc3ncnc(N)c3[nH]2)cc1,val,16,1,1,140149 +neg,NEG-C004375,CCCOc1cccc(C(=O)NCCNC(=O)c2ccco2)c1,val,8,1,1,524707 +neg,NEG-C004390,CCCS(=O)(=O)N1CCCc2cc(NC(=O)c3cc(Cl)ccc3OC)ccc21,val,5,1,1,288751 +neg,NEG-C004394,CCCS(=O)(=O)N1CCN(C(=O)CC(C)(C)CC(=O)O)CC1,val,8,1,1,511869 +neg,NEG-C004404,CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(Cl)cc23)c1F,val,8,1,1,158641 +neg,NEG-C004415,CCCSc1nc(Cl)c(N)c(N[C@@H]2C[C@H](O)[C@H]3OC(C)(C)O[C@H]32)n1,val,14,1,2,112027 +neg,NEG-C004430,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2ccccc2OC)n1,val,8,1,1,484187 +neg,NEG-C004437,CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](C)O)N(C)C1,val,8,1,1,238322 +neg,NEG-C004457,CCCc1cc(=O)[nH]c(SCC(=O)Nc2ccc(OC(F)F)cc2)n1,val,8,1,1,130067 +neg,NEG-C004458,CCCc1cc(=O)n(CC(=O)Nc2cccc(F)c2)c(-n2nc(C)cc2C)n1,val,5,1,1,286629 +neg,NEG-C004469,CCCc1cc(=O)oc2c(C)c(OC(C)C(=O)N[C@@H](Cc3ccccc3)C(=O)O)ccc12,val,4,1,1,378594 +neg,NEG-C004475,CCCc1cc(=O)oc2cc(C)cc(OCC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)c12,val,6,1,1,385252 +neg,NEG-C004480,CCCc1cc(=O)oc2cc(OCC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)ccc12,val,8,1,1,375768 +neg,NEG-C004484,CCCc1cc(C(=O)NCC(c2cccc(F)c2)N(C)C)n[nH]1,val,5,1,1,189700 +neg,NEG-C004492,CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccnc(N3CCN(C)CC3)c2)cc2c1cnn2C(C)C,val,5,1,1,409325 +neg,NEG-C004495,CCCc1cc(NC(=O)N2CCN(c3ccc(C#N)cn3)CC2)n(C)n1,val,8,1,1,475919 +neg,NEG-C004496,CCCc1cc(NC(=O)N2Cc3ccccc3N(C)CC2CC)n(C)n1,val,5,1,1,300316 +neg,NEG-C004507,CCCc1nc(C(=O)N2CCOc3ccccc3C2C(=O)O)co1,val,5,1,1,468113 +neg,NEG-C004508,CCCc1nc(C(C)(C)O)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,val,8,1,1,367563 +neg,NEG-C004511,CCCc1nc(C)c2c(=O)nc(-c3cc(S(=O)(=O)N4CCN(CC)CC4)ccc3OCC)[nH]n12,val,18,1,1,360234 +neg,NEG-C004519,CCCc1nn(C)c2c(=O)nc(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)[nH]c12,val,23,1,1,345360 +neg,NEG-C004526,CCCc1nnc(NC(=O)c2oc3cc(C)c(C)cc3c2C)s1,val,2,1,1,524071 +neg,NEG-C004529,CCCc1nnsc1C(=O)NC1CCN(CCOC)CC1,val,5,1,1,79371 +neg,NEG-C004533,CCCc1nnsc1C(=O)NCC1Cc2ccccc2CO1,val,5,1,1,138074 +neg,NEG-C004549,CCCn1c(CCc2ccccc2)nnc1SCC(=O)Nc1c(C)cccc1C,val,1,1,1,357991 +neg,NEG-C004551,CCCn1c(NC(=O)c2cccc(C(N)=O)c2)nc2ccccc21,val,5,1,1,472896 +neg,NEG-C004555,CCCn1nc(C(=O)NC2CCC(=O)NC2=O)ccc1=O,val,5,1,1,46116 +neg,NEG-C004557,CCCn1nccc1NC(=O)NC(CC)C(=O)NCc1cccs1,val,16,1,1,151583 +neg,NEG-C004560,CCCn1nnc(NC(=S)NC(=O)c2ccc(C)cc2Cl)n1,val,5,1,1,43017 +neg,NEG-C004566,CCCn1nnnc1NCc1ccc2c(c1)n(C)c(=O)n2C,val,4,1,1,74482 +neg,NEG-C004570,CCN(C(=O)N[C@@H](CCSC)C(=O)O)c1ccccc1,val,5,1,1,75376 +neg,NEG-C004576,CCN(C(=O)c1cccc(Nc2nccs2)c1)C1CC(=O)NC1=O,val,5,1,1,128365 +neg,NEG-C004579,CCN(C)CCNc1ccc2nnc(C(F)(F)F)n2n1,val,8,1,1,16243 +neg,NEG-C004585,CCN(CC(=O)O)C(=O)Cc1ccc2c(c1)CCC2,val,5,1,1,104551 +neg,NEG-C004586,CCN(CC(C)(C)O)C(=O)c1cc(Cl)ccc1O,val,8,1,1,48402 +neg,NEG-C004589,CCN(CC)C(=O)/C(C#N)=C/c1cc(O)c(O)c([N+](=O)[O-])c1,val,13,1,1,64382 +neg,NEG-C004595,CCN(CC)C(=O)Cc1csc(NS(=O)(=O)c2cccc(Cl)c2C)n1,val,5,1,1,141395 +neg,NEG-C004597,CCN(CC)C(=O)Cn1cc(S(=O)(=O)CC(=O)Nc2ccc(F)cc2F)c2ccccc21,val,8,1,1,335556 +neg,NEG-C004608,CCN(CC)CCCC(C)Nc1c(C#N)c(SC)nc2ccc(F)cc12,val,5,1,1,297732 +neg,NEG-C004612,CCN(CC)CCC[C@H](C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12,val,5,1,1,359171 +neg,NEG-C004618,CCN(CC)CCNC(=S)Nc1ccc2nc(N3CCN(CC)CC3)cc(C)c2c1,val,3,1,1,361064 +neg,NEG-C004625,CCN(CC)S(=O)(=O)c1cc(C(=O)NC(C)C(=O)Nc2ccccc2)ccc1F,val,8,1,1,292046 +neg,NEG-C004631,CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2ccc3c(c2)OCO3)cc1,val,8,1,1,218063 +neg,NEG-C004634,CCN(CC)S(=O)(=O)c1csc(C(=O)O)c1,val,10,1,1,442305 +neg,NEG-C004639,CCN(CC)c1ncc(C#N)c(NC(=O)CSc2nc3ccccc3s2)n1,val,5,1,1,212072 +neg,NEG-C004640,CCN(CC1CCCO1)C(=S)NC(=O)c1ccc(OC)c(I)c1,val,5,1,1,145227 +neg,NEG-C004641,CCN(CCC(=O)O)S(=O)(=O)c1ccc(C)c(C)c1,val,5,1,1,50772 +neg,NEG-C004648,CCN(CCO)CCCC(C)Nc1ccnc2cc(Cl)ccc12,val,12,1,1,234441 +neg,NEG-C004657,CCN(Cc1cccc(S(=O)(=O)[O-])c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)O)c3)C=C2)c2ccccc2S(=O)(=O)O)cc1,val,5,1,1,499247 +neg,NEG-C004699,CCN1C(=O)c2ccccc2Oc2ccc(C(=O)NC(C)Cc3ccco3)cc21,val,5,1,1,351037 +neg,NEG-C004704,CCN1C(=O)c2cccnc2Sc2cc(CNC(=O)COc3cccc(C)c3)ccc21,val,4,1,1,364708 +neg,NEG-C004708,CCN1C(C)(C)CC(Oc2ccc(C(=O)Nc3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3)nc2)CC1(C)C,val,5,1,1,409586 +neg,NEG-C004709,CCN1C=C(C(=O)OCc2c(C)noc2C)C(C)=NS1(=O)=O,val,16,1,2,47222 +neg,NEG-C004710,CCN1C=C(C(=O)OCc2cc(F)cc(F)c2)C(C)=NS1(=O)=O,val,8,1,1,60731 +neg,NEG-C004722,CCN1CCN(C(=O)Cc2ccc(Nc3ncc(F)c(Nc4ccc(C(=O)Nc5ccccc5Cl)cc4)n3)cc2)CC1,val,5,1,1,408685 +neg,NEG-C004736,CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(Oc4ncnc5cc(OC)c(OC)cc45)c3)cc2C(F)(F)F)CC1,val,8,1,1,410505 +neg,NEG-C004737,CCN1CCN(Cc2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)CC1C,val,5,1,1,265981 +neg,NEG-C004742,CCN1CCOC(CC(=O)Nc2ccc(C(C)C)cc2)C1=O,val,5,1,1,192535 +neg,NEG-C004744,CCN1CC[C@H]2OCCN(C(=O)Cc3ccc4cn[nH]c4c3)[C@H]2C1,val,5,1,1,476301 +neg,NEG-C004747,CCN1CCc2c(sc(NC(=O)c3cccs3)c2C(N)=O)C1,val,8,1,1,96488 +neg,NEG-C004754,CCN=C1SC(C(=O)Nc2ccc(Cl)cc2)CC(=O)N1CC,val,5,1,1,98338 +neg,NEG-C004755,CCN=C1SC(C(=O)Nc2cccc(OCC)c2)CC(=O)N1CC,val,8,1,1,190385 +neg,NEG-C004763,CCNC(=O)CC1CCCCN1C(=O)c1csc(=O)[nH]1,val,8,1,1,50320 +neg,NEG-C004772,CCNC(=O)N1CCC(NC(=O)c2cc(C(C)C)nn2C)C1,val,8,1,1,114454 +neg,NEG-C004773,CCNC(=O)N1CCC(c2nc3c(F)cccc3[nH]2)CC1,val,5,1,1,459002 +neg,NEG-C004774,CCNC(=O)N1CCCCC1c1nnc(C2CCOCC2)o1,val,8,1,1,460349 +neg,NEG-C004781,CCNC(=O)Nc1ccc(OCC(=O)NCc2cc(OC)cc(OC)c2)nc1,val,8,1,1,265715 +neg,NEG-C004785,CCNC(=O)c1[nH]nc(-c2cc(Cl)c(O)cc2O)c1-c1ccc(OC)cc1,val,8,1,1,478326 +neg,NEG-C004786,CCNC(=O)c1cc(NC(=O)N2CCCC2c2cccc(C)c2)c(C)s1,val,7,1,1,295078 +neg,NEG-C004794,CCNC(=O)c1nc(C(=O)NCc2ccccc2F)cs1,val,2,1,1,61256 +neg,NEG-C004795,CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCOCC2)cc1,val,8,1,1,496032 +neg,NEG-C004797,CCNC(=S)NNC(=O)c1csc(C)c1-c1ccccc1,val,8,1,1,97139 +neg,NEG-C004799,CCNC(=S)Nc1ccc(-c2nccc3c2[nH]c2ccccc23)cc1,val,8,1,1,278447 +neg,NEG-C004802,CCNCCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C,val,5,1,1,289096 +neg,NEG-C004806,CCNS(=O)(=O)C1CCN(C(C(=O)O)c2ccccc2C)C1,val,5,1,1,110575 +neg,NEG-C004813,CCNS(=O)(=O)c1ccc(CNC(=O)C2(C(=O)O)CC2)cc1,val,5,1,1,71880 +neg,NEG-C004819,CCNc1cc(NCCNC(=O)c2sc(C)nc2C)nc(C)n1,val,5,1,1,111519 +neg,NEG-C004820,CCNc1cncc(C(=O)O)n1,val,5,1,1,434267 +neg,NEG-C004832,CCOC(=O)C(C)NC(=O)N1CCC(n2c(=O)[nH]c3ccccc3c2=O)CC1,val,8,1,1,265727 +neg,NEG-C004852,CCOC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccc(Cl)cc3)C2)C1c1ccc2c(c1)OCO2,val,4,1,1,384007 +neg,NEG-C004856,CCOC(=O)C1=C(CC)NC2=C(C(=O)CCC2)C1c1cc2c(cc1Br)OCO2,val,8,1,1,542063 +neg,NEG-C004859,CCOC(=O)C1=C(N)Oc2cc(O)ccc2C1c1ccc(F)cc1F,val,13,1,2,527506 +neg,NEG-C004866,CCOC(=O)C1C(=O)C(=O)Nc2ccccc21,val,5,1,1,23309 +neg,NEG-C004870,CCOC(=O)C1CCCN(C(=S)Nc2cc(C)cc(C)c2)C1,val,3,1,1,192370 +neg,NEG-C004873,CCOC(=O)C1CCN(C(=S)Nc2cc(OC)c(Cl)cc2OC)CC1,val,5,1,1,189377 +neg,NEG-C004874,CCOC(=O)C1CCN(S(=O)(=O)CCNC(=O)c2ccc(OC)cc2)CC1,val,8,1,1,235075 +neg,NEG-C004890,CCOC(=O)CNC(=O)CSc1c(CC)cnc2c1c(=O)n(C)c(=O)n2C,val,5,1,1,188850 +neg,NEG-C004894,CCOC(=O)CNC(=O)c1cnc(OC2CCOCC2)c(Cl)c1,val,5,1,1,102028 +neg,NEG-C004896,CCOC(=O)COc1ccc(/C=C2/SC(=S)NC2=O)cc1OC,val,5,1,1,457120 +neg,NEG-C004897,CCOC(=O)CS(=O)(=O)c1ccc([C@@H](CO)NC(=O)c2cc3c(Cl)c(Cl)c(C)cc3n2C)cc1,val,8,1,1,353081 +neg,NEG-C004898,CCOC(=O)Cc1cc(O)cc(O)c1C(C)=O,val,8,1,1,27215 +neg,NEG-C004907,CCOC(=O)N(C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,val,8,1,1,101016 +neg,NEG-C004908,CCOC(=O)N1C(=O)c2ccccc2NC1(C(F)(F)F)C(F)(F)F,val,5,1,1,36099 +neg,NEG-C004909,CCOC(=O)N1CCC(NC(=O)CC(C)CC(=O)O)CC1,val,8,1,1,79163 +neg,NEG-C004912,CCOC(=O)N1CCC2(CC1)OC(=O)C(C)=C2C(=O)Nc1cccc(OC)c1,val,8,1,1,292833 +neg,NEG-C004924,CCOC(=O)NS(=O)(=O)c1ccc(Cl)s1,val,8,1,1,433640 +neg,NEG-C004930,CCOC(=O)Nc1nc(C)c(C(=O)c2ccc(S(C)(=O)=O)cc2)s1,val,5,1,1,93929 +neg,NEG-C004931,CCOC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)/C=C/c1ccc(O)c(O)c1,val,8,1,1,538581 +neg,NEG-C004938,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O,val,16,1,1,379846 +neg,NEG-C004939,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCC[C@@H]21,val,16,1,1,360047 +neg,NEG-C004944,CCOC(=O)[C@H](Cc1ccc(Nc2nccc3ccncc23)cc1)NC1=C(Br)C(=O)C12CCCCC2,val,8,1,1,398508 +neg,NEG-C004947,CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCc1ccc(O)cc1,val,5,1,1,484751 +neg,NEG-C004949,CCOC(=O)c1[nH]c(C)c(C(=O)N2CCC(CC(=O)N3CCN(c4ccccn4)CC3)CC2)c1C,val,4,1,1,389200 +neg,NEG-C004969,CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N1CCC(C(=O)N2CCn3c2nc2ccccc23)CC1,val,6,1,1,369771 +neg,NEG-C004970,CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N1CCC(C(=O)NCc2ccccc2)CC1,val,6,1,1,344495 +neg,NEG-C004985,CCOC(=O)c1c(NC(=S)Nc2ccccc2)sc(C)c1C,val,8,1,1,134845 +neg,NEG-C004986,CCOC(=O)c1c(NCc2ccc(C)cc2)c2ccc(Cl)cc2[nH]c1=O,val,5,1,1,279185 +neg,NEG-C004989,CCOC(=O)c1c(O)cc(=O)n(-c2ccc(OC)cc2)c1C,val,5,1,1,132893 +neg,NEG-C005001,CCOC(=O)c1cc(NC(=O)C(C)c2ccc(CC(C)C)cc2)ccc1O,val,5,1,1,342721 +neg,NEG-C005011,CCOC(=O)c1ccc(CC(=O)c2ccc(O)c(O)c2O)o1,val,8,1,1,88926 +neg,NEG-C005013,CCOC(=O)c1ccc(NC(=O)C2(c3ccc(OC)c(OC)c3)CCCC2)cc1,val,6,1,1,357318 +neg,NEG-C005014,CCOC(=O)c1ccc(NC(=O)C2=Cc3ccccc3OC2)cc1,val,8,1,1,244350 +neg,NEG-C005023,CCOC(=O)c1ccc(NC(=O)NCc2ccc(-n3cccn3)cc2)cc1,val,8,1,1,283317 +neg,NEG-C005032,CCOC(=O)c1ccc(O)c(O)c1,val,8,1,1,439777 +neg,NEG-C005033,CCOC(=O)c1ccc(O)cc1,val,5,1,1,439767 +neg,NEG-C005041,CCOC(=O)c1cccc(NS(=O)(=O)Cc2ccccc2)c1,val,8,1,1,132787 +neg,NEG-C005047,CCOC(=O)c1ccccc1NC(=O)Cn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2ncccc21,val,8,1,1,374014 +neg,NEG-C005069,CCOC(=O)c1nc(NCCc2ccc(OCC)c(OCC)c2)c2ccccc2n1,val,4,1,1,356882 +neg,NEG-C005077,CCOC(=O)c1nn(-c2ccccc2C)c(=O)cc1OCC(=O)Nc1ccc(Cl)c(Cl)c1,val,10,1,2,329826 +neg,NEG-C005087,CCOC(=O)c1sc(NC(=O)CSc2nnnn2C)nc1C,val,8,1,1,16121 +neg,NEG-C005092,CCOC(=O)c1sc(NC(=O)c2c(OC)cccc2OC)cc1C,val,8,1,1,178164 +neg,NEG-C005104,CCOC(OCC)P(=O)(O)CCCNCc1ccc(Cl)c(Cl)c1,val,5,1,1,515128 +neg,NEG-C005105,CCOC1(C(=O)O)CCOC1,val,4,1,1,431769 +neg,NEG-C005116,CCOCCCNS(=O)(=O)c1cc(-c2cc(C)[nH]n2)sc1C,val,13,1,2,77001 +neg,NEG-C005133,CCO[C@@H](Cc1ccc(OCCc2ccc(OS(C)(=O)=O)cc2)cc1)C(=O)O,val,8,1,1,294172 +neg,NEG-C005134,CCO[C@@H](Cc1ccc(OCCn2c(C)ccc2-c2ccc(SC)cc2)cc1)C(=O)O,val,5,1,1,379724 +neg,NEG-C005136,CCO[C@H](COc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)O)c(C)c1,val,8,1,1,315338 +neg,NEG-C005148,CCOc1cc(/C=N/NC(=O)c2ccc(Br)cc2)ccc1OC(=O)c1cccs1,val,5,1,1,303875 +neg,NEG-C005149,CCOc1cc(/C=N/Nc2ccccc2C(=O)O)ccc1OC(C)C,val,5,1,1,259279 +neg,NEG-C005161,CCOc1cc(C2C(C(=O)OC)=C(C)Nc3ncnn32)ccc1OCc1ccccc1F,val,8,1,1,352232 +neg,NEG-C005166,CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N2CCCCC2)ccc1C(=O)O,val,16,1,1,395723 +neg,NEG-C005182,CCOc1cc2c(cc1CNC(=O)c1ccc(C(=O)O)o1)OC(C)C2,val,8,1,1,474089 +neg,NEG-C005187,CCOc1ccc(-c2[nH]ncc2-c2ccc(OC)c(OC)c2)c(O)c1,val,8,1,1,253017 +neg,NEG-C005205,CCOc1ccc(C(=O)N2CCC3(CC2)NC(=O)c2cccc(Cl)c2N3)cc1,val,5,1,1,486998 +neg,NEG-C005207,CCOc1ccc(C(=O)NCC(c2ccc(OC)cc2)c2c[nH]c3ccccc23)cc1,val,5,1,1,385063 +neg,NEG-C005219,CCOc1ccc(C(C)(C)C)cc1S(=O)(=O)NCc1ccco1,val,5,1,1,526321 +neg,NEG-C005236,CCOc1ccc(C2CCCN2C(=O)Cn2ccc(C(=O)O)n2)cc1,val,8,1,1,221535 +neg,NEG-C005237,CCOc1ccc(C=NNC(=O)c2ccc(C)nc2)cc1OC,val,5,1,1,175586 +neg,NEG-C005240,CCOc1ccc(CC(=O)NC2CN(c3cnccn3)C2)cc1,val,5,1,1,181046 +neg,NEG-C005246,CCOc1ccc(CC(=O)Nc2cccc(N3CCCC3=O)c2)cc1,val,5,1,1,483226 +neg,NEG-C005261,CCOc1ccc(N2CC(C(=O)Nc3nccs3)CC2=O)cc1,val,5,1,1,131064 +neg,NEG-C005271,CCOc1ccc(NC(=O)C(Cc2ccccc2)NC(=O)c2nc(SCC)ncc2Cl)cc1,val,5,1,1,366241 +neg,NEG-C005283,CCOc1ccc(NC(=O)CSc2nnc3ccccn23)cc1,val,5,1,1,128054 +neg,NEG-C005313,CCOc1ccc(S(=O)(=O)NCC(C)(O)CCc2ccccc2)cc1F,val,8,1,1,263874 +neg,NEG-C005314,CCOc1ccc(S(=O)(=O)NCC(O)(c2ccco2)C2CC2)cc1F,val,8,1,1,179605 +neg,NEG-C005325,CCOc1ccc(S(=O)(=O)Nc2cccc(N3CCCS3(=O)=O)c2)cc1,val,8,1,1,180586 +neg,NEG-C005327,CCOc1ccc(S(=O)(=O)Nc2ccn3nccc3c2)cc1C,val,8,1,1,131075 +neg,NEG-C005328,CCOc1ccc(S(=O)(=O)Nc2cnc3ccnn3c2)cc1C,val,8,1,1,457650 +neg,NEG-C005337,CCOc1ccc2c(c1)c(=O)c(C(=O)c1ccc(CC)cc1)cn2CC(=O)Nc1ccccc1OC,val,8,1,1,553375 +neg,NEG-C005339,CCOc1ccc2ccccc2c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O,val,10,1,1,313333 +neg,NEG-C005342,CCOc1ccc2ccccc2c1C(=O)Nc1ccc(N2CCCC2=O)c(OC)c1,val,4,1,1,365476 +neg,NEG-C005350,CCOc1ccc2nc(SCCN3CCOCC3)[nH]c2c1,val,13,1,1,108389 +neg,NEG-C005354,CCOc1ccc2oc(C)c(C(=O)Nc3ccc(N(C)C(C)=O)cc3)c2c1,val,5,1,1,542138 +neg,NEG-C005362,CCOc1cccc(CNc2nn[nH]n2)c1OCc1ccccc1,val,8,1,1,177294 +neg,NEG-C005374,CCOc1cccc2c1OCC(C(=O)O)C2,val,5,1,1,27185 +neg,NEG-C005379,CCOc1ccccc1/C=N/NC(=O)Nc1ccc(OC)cc1,val,5,1,1,175591 +neg,NEG-C005380,CCOc1ccccc1/C=N/NC(=O)c1cc2ccccc2nc1C,val,8,1,1,280049 +neg,NEG-C005386,CCOc1ccccc1C(=O)N1CCCC1C(=O)Nc1cccc(C(=O)NC)c1,val,8,1,1,339646 +neg,NEG-C005402,CCOc1ccccc1NC(=O)Cc1csc2nc(-c3ccc(OC)c(OC)c3)cn12,val,8,1,1,352469 +neg,NEG-C005405,CCOc1ccccc1NC(=O)N1CCN(c2ccc(Nc3cccnc3)nn2)CC1,val,8,1,1,340220 +neg,NEG-C005410,CCOc1ccccc1NC(=O)c1cccc(NC(=O)COc2c(C)cccc2C)c1,val,8,1,1,377211 +neg,NEG-C005411,CCOc1ccccc1NC(=O)c1cccc(NS(=O)(=O)c2ccc(C#N)cc2)c1,val,8,1,1,330629 +neg,NEG-C005412,CCOc1ccccc1NC(=O)c1ccccc1NS(=O)(=O)C1CC1,val,8,1,1,217968 +neg,NEG-C005418,CCOc1ccn(-c2ccc(F)cc2)c(=O)c1C(=O)Nc1ccc(Oc2ccnc(N)c2Cl)c(F)c1,val,8,1,1,373372 +neg,NEG-C005422,CCOc1cn(C)c(C(=O)NCc2ccc3c(c2)OCO3)cc1=O,val,8,1,1,468142 +neg,NEG-C005429,CCOc1nc2ccc(C(=O)NCC3CCCO3)cc2[nH]1,val,5,1,1,103120 +neg,NEG-C005454,CCS(=O)(=O)N1CCCc2cc(NC(=O)COc3ccccc3OC)ccc21,val,5,1,1,292775 +neg,NEG-C005456,CCS(=O)(=O)N1CCCc2cc(NC(=O)c3ccccc3C(F)(F)F)ccc21,val,8,1,1,478768 +neg,NEG-C005472,CCS(=O)(=O)c1c[nH]c(=O)c(C(=O)N2CCCc3ccccc32)c1,val,6,1,1,171723 +neg,NEG-C005478,CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(Cl)c(-c3ccccc3OC(F)(F)F)c(Cl)c2)cc1,val,8,1,1,546713 +neg,NEG-C005483,CCS(=O)(=O)c1nc2ccc(NS(=O)(=O)c3cc(OC)ccc3OC)cc2s1,val,6,1,1,171845 +neg,NEG-C005491,CCSc1cccc(C(=O)Nc2ccc3nc(C)sc3c2)c1,val,16,1,2,164885 +neg,NEG-C005506,CCSc1nnc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)sc(=O)n4C)CC2)s1,val,6,1,1,475099 +neg,NEG-C005515,CC[C@@H](C)[C@@H](CO)NC(=O)CCc1c(C)[nH]c2cc(=O)[nH]n2c1=O,val,5,1,1,152965 +neg,NEG-C005522,CC[C@@H](C)[C@H](NC(=O)Cc1ccc2c(c1)CCC(C)(C)O2)C(=O)O,val,5,1,1,270960 +neg,NEG-C005531,CC[C@@H](C)[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)O,val,5,1,1,458863 +neg,NEG-C005532,CC[C@@H](C)[C@H](NC(=O)c1ccc2c(ccn2C)c1)C(=O)O,val,4,1,1,142463 +neg,NEG-C005535,CC[C@@H](C)[C@H](NC(=O)c1sc(-n2cccc2)nc1C)C(=O)O,val,5,1,1,459268 +neg,NEG-C005540,CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccc(C)o1,val,5,1,1,315970 +neg,NEG-C005544,CC[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]3C[C@H]3CCCCC(F)(F)c3nc4ccc(OC)cc4nc3O2)[C@@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2(C)CC2)C[C@H]1C(F)F,val,8,1,1,419643 +neg,NEG-C005547,CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(O)ccc3nc2-1,val,13,1,1,352523 +neg,NEG-C005549,CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(O)ccc3nc2-1,val,4,1,1,275568 +neg,NEG-C005550,CC[C@@]1(c2ccccc2)C2=C(CC(C)(C)CC2=O)Nc2[nH]ncc21,val,5,1,1,289227 +neg,NEG-C005560,CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccccc2)NC1=O,val,1,1,1,419736 +neg,NEG-C005564,CC[C@H](C)[C@H](N)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)O)[C@@H](C)CC,val,5,1,1,383046 +neg,NEG-C005566,CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)CN)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)O,val,8,1,1,554314 +neg,NEG-C005571,CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CO)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(N)=O)C(C)C,val,5,1,1,401552 +neg,NEG-C005578,CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCN=C(N)N)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O,val,4,1,1,422983 +neg,NEG-C005584,CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCC(=O)N1)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(N)=O,val,5,1,1,425856 +neg,NEG-C005586,CC[C@H](C)[C@H](NC(=O)c1cnn(-c2cccnc2)c1)C(=O)O,val,8,1,1,100538 +neg,NEG-C005594,CC[C@H](NC(=O)c1c(O)c(-c2ccccc2)nc2ccccc12)c1ccccc1,val,8,1,1,374405 +neg,NEG-C005596,CC[C@H](Nc1ncnc2nc[nH]c12)c1oc2ccccc2c(=O)c1-c1cccc(F)c1,val,8,1,1,348139 +neg,NEG-C005608,CCc1[nH]c(=O)c(C(=O)N(C)CCn2cccn2)cc1C,val,5,1,1,459623 +neg,NEG-C005623,CCc1c(C(=O)N2CCOCC2CCOC)[nH]c(C)c1C(N)=O,val,5,1,1,153567 +neg,NEG-C005630,CCc1c(C(=O)NNC(=S)NC2CCCCC2)csc1C,val,8,1,1,112776 +neg,NEG-C005645,CCc1c(C)sc(NC(=O)C2CCCCC2C(=O)O)c1C(=O)OC(C)C,val,8,1,1,480980 +neg,NEG-C005650,CCc1c(Cl)c(O)c(Cl)c(O)c1C(=O)O[C@H]1[C@H](O)[C@H](OC)[C@H](OC/C2=C\C=C\C[C@H](O)/C(C)=C\[C@H](CC)[C@@H](O[C@@H]3OC(C)(C)[C@@H](OC(=O)C(C)C)[C@H](O)[C@@H]3O)/C(C)=C\C(C)=C/C[C@@H]([C@@H](C)O)OC2=O)O[C@@H]1C,val,8,1,1,556829 +neg,NEG-C005651,CCc1c(O)cc(-c2ccc(F)cc2)n(-c2ccccc2)c1=O,val,8,1,1,241445 +neg,NEG-C005658,CCc1cc(/C(C)=N/OCc2ccc(C3CCCCC3)c(C(F)(F)F)c2)ccc1CN1CC(C(=O)O)C1,val,8,1,1,403353 +neg,NEG-C005663,CCc1cc(=O)nc(N2CCN(c3ccccc3Cl)CC2)[nH]1,val,5,1,1,136910 +neg,NEG-C005667,CCc1cc(=O)oc2c(C)c(OCC(=O)NC(Cc3c[nH]c4ccc(O)cc34)C(=O)O)ccc12,val,8,1,1,375875 +neg,NEG-C005678,CCc1cc(C(=O)N2CCOCC2)nc2cc(-c3cccs3)nn12,val,5,1,1,172332 +neg,NEG-C005681,CCc1cc(C(=O)NCc2cccnc2-n2ccnc2)n[nH]1,val,8,1,1,94401 +neg,NEG-C005685,CCc1cc(C(=O)O)c2c(C)nn(CC)c2n1,val,8,1,1,27589 +neg,NEG-C005691,CCc1cc(CNC(=O)NC2CCN(C3CCCC3)CC2)[nH]n1,val,3,1,1,197505 +neg,NEG-C005694,CCc1cc(N2CCC(c3ncc[nH]3)CC2)nc(C)n1,val,8,1,1,108928 +neg,NEG-C005698,CCc1cc(NC(=O)C(C)c2cn(C)c3ccccc23)n(C)n1,val,4,1,1,475414 +neg,NEG-C005715,CCc1cc2c(C)cc(=O)oc2cc1OCC(=O)N[C@@H](Cc1ccccc1)C(=O)O,val,5,1,1,353051 +neg,NEG-C005725,CCc1cc2c3c([nH]c2cc1S(=O)(=O)N1CCN(c2ccccn2)CC1)CC(C)(C)CC3=O,val,6,1,1,380021 +neg,NEG-C005747,CCc1ccc(C(NC(=O)N2CC3(C2)NC(=O)NC3=O)C(C)C)cc1,val,8,1,1,231601 +neg,NEG-C005769,CCc1ccc(O)c(C(=O)N2CCC(NC(=O)C3CC3)CC2)c1,val,8,1,1,230748 +neg,NEG-C005779,CCc1ccc(OCCS(=O)(=O)Nc2cccc(C)c2C)cc1,val,5,1,1,229774 +neg,NEG-C005790,CCc1cccc(C)c1NC(=O)C1C2CCC(O2)C1C(=O)O,val,5,1,1,185704 +neg,NEG-C005795,CCc1cccc(C)c1NC(=O)Cn1c(=O)n(CC(C)C)c(=O)c2nscc21,val,5,1,1,293339 +neg,NEG-C005814,CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3,val,13,1,1,185407 +neg,NEG-C005821,CCc1ccccc1N1CC(C(=O)Nc2n[nH]c(C)n2)CC1=O,val,8,1,1,139882 +neg,NEG-C005822,CCc1ccccc1N1CC(C(=O)O)CC1=O,val,8,1,1,44090 +neg,NEG-C005823,CCc1ccccc1NC(=NS(=O)(=O)c1ccccc1)C(F)(F)F,val,8,1,1,123106 +neg,NEG-C005831,CCc1ccccc1NC(=O)c1c(NC(=O)CN2CCOCC2)sc2c1CCC(C(C)(C)C)C2,val,7,1,1,396144 +neg,NEG-C005832,CCc1ccccc1NC(=O)c1ccc(C(=O)c2ccccc2)cc1,val,5,1,1,330830 +neg,NEG-C005840,CCc1cccnc1CNS(=O)(=O)c1cc(C(=O)O)cc(C)c1C,val,8,1,1,180366 +neg,NEG-C005855,CCc1nc(-c2cc(S(=O)(=O)Nc3ccc(F)cc3F)c(C)s2)cs1,val,6,1,1,120354 +neg,NEG-C005859,CCc1nc(-c2ccccc2NC(=O)C2CCCC2)n[nH]1,val,7,1,1,143205 +neg,NEG-C005862,CCc1nc(-n2cccc2)sc1C(=O)O,val,5,1,1,449 +neg,NEG-C005867,CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(OC)c2)nc1NC1CCOCC1,val,1,1,1,404436 +neg,NEG-C005874,CCc1nc(N)n(CC(=O)NCc2ccc(F)cc2F)c(=O)c1C,val,8,1,1,133860 +neg,NEG-C005877,CCc1nc(N2CC3CN(c4ncc(F)cn4)CC3C2)[nH]c(=O)c1F,val,6,1,1,133932 +neg,NEG-C005888,CCc1nc2ccccc2c(C(=O)Nc2c(C)cccc2C)c1C,val,5,1,1,312934 +neg,NEG-C005890,CCc1nc2ccccc2n1CC(=O)N1CCCCC1c1ncc[nH]1,val,8,1,1,262729 +neg,NEG-C005892,CCc1nc2sc(C(=O)Nc3ccc(F)cc3)c(N)c2cc1C,val,3,1,1,164239 +neg,NEG-C005902,CCc1ncnc(N2CCCN(S(=O)(=O)C3CC3)CC2)c1F,val,5,1,1,76593 +neg,NEG-C005911,CCc1nn(C)c2n[nH]c(NC(=O)C3CCc4cccc(O)c43)c12,val,8,1,1,177126 +neg,NEG-C005920,CCc1nn(C)cc1NC(=O)Nc1ccc2c(c1)OC(C)(C)O2,val,8,1,1,143577 +neg,NEG-C005921,CCc1nn(C)cc1NS(=O)(=O)c1c(C)cnn1C,val,8,1,1,18089 +neg,NEG-C005930,CCc1nnc(-c2ccc(=O)n(CC(=O)NCc3ccc(F)c(Cl)c3)c2)o1,val,7,1,1,202999 +neg,NEG-C005937,CCc1nnc(NC(=O)CCCOc2ccc(Cl)cc2C)s1,val,8,1,1,98330 +neg,NEG-C005939,CCc1nnc(NC(=O)COc2ccc(C)cc2-n2nc3ccccc3n2)s1,val,5,1,1,247563 +neg,NEG-C005940,CCc1nnc(NC(=O)CSc2nc(SC)ns2)s1,val,5,1,1,440273 +neg,NEG-C005941,CCc1nnc(NC(=O)CSc2nnc(CNc3ccc(C)c(Cl)c3)n2-c2ccccc2)s1,val,8,1,1,333515 +neg,NEG-C005951,CCc1nnc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cn12,val,6,1,1,59068 +neg,NEG-C005966,CCc1nocc1CN(C)C(=O)c1ccc2[nH]c(=O)n(C)c2c1,val,5,1,1,135656 +neg,NEG-C005967,CCc1nocc1CN(C)C(=O)c1ccc2c(C)cc(=O)[nH]c2c1,val,5,1,1,213551 +neg,NEG-C005968,CCc1nsc(N2CCN(C(=O)Nc3cn(C)nc3CC)CC2)n1,val,5,1,1,113119 +neg,NEG-C005978,CCc1onc(C)c1NS(=O)(=O)c1ccc(OCC(=O)O)c(Cl)c1,val,5,1,1,63031 +neg,NEG-C005979,CCc1oncc1C(=O)O,val,5,1,1,557612 +neg,NEG-C005983,CCc1sc(C(=O)O)cc1Br,val,5,1,1,501393 +neg,NEG-C005990,CCn1c(=O)[nH]c2cc(C(=O)Nc3cnn(Cc4cccnc4)c3)ccc2c1=O,val,8,1,1,278573 +neg,NEG-C005993,CCn1c(=O)c(-c2cc(NC(=O)Nc3ccccc3)c(F)cc2Br)cc2cnc(NC)cc21,val,5,1,1,362667 +neg,NEG-C005996,CCn1c(=O)c2ccccc2n(CC(=O)NC(C)c2cc(F)ccc2OC)c1=O,val,5,1,1,312742 +neg,NEG-C005997,CCn1c(=O)n(CC(=O)Nc2cnc(CC3CC3)nc2)c2ccccc21,val,8,1,1,257127 +neg,NEG-C006006,CCn1c(CN(c2ccc(F)cc2)S(C)(=O)=O)nnc1SCc1nnc(-c2ccccc2)o1,val,5,1,1,310789 +neg,NEG-C006010,CCn1c(CO)nn(-c2cc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc3c(F)cccc3Cl)cc2F)c1=O,val,8,1,1,304786 +neg,NEG-C006016,CCn1c(SC(C)C(=O)NC(c2ccccc2)c2ccccc2)nnc1-c1ccc(N)cc1,val,3,1,1,386038 +neg,NEG-C006024,CCn1c(SCC(=O)Nc2nnc(SCc3cccc(C)c3)s2)nnc1-c1ccc(N)cc1,val,8,1,1,336848 +neg,NEG-C006028,CCn1c([C@@H]2C[C@H](OC)CN2C(=O)c2ccc3nccn3c2)n[nH]c1=O,val,5,1,1,469637 +neg,NEG-C006031,CCn1c2ccccc2n2c(SCc3nc4ccccc4[nH]3)nnc12,val,8,1,1,205166 +neg,NEG-C006046,CCn1cc(C(=O)O)c(=O)c2c(N)c(F)c(NC3CCCCC3)cc21,val,5,1,1,224004 +neg,NEG-C006057,CCn1cc(Cl)cc1C(=O)N[C@@H](C(=O)O)C(C)C,val,5,1,1,30067 +neg,NEG-C006059,CCn1cc(NC(=O)N2CCN(c3ccc(C#N)cn3)CC2)cn1,val,8,1,1,518771 +neg,NEG-C006061,CCn1cc(NC(=O)Nc2ccc(OC(F)F)cc2)c2ccccc21,val,8,1,1,528557 +neg,NEG-C006065,CCn1cc(S(=O)(=O)N2CCOC(CC(=O)O)C2)nc1C,val,5,1,1,506281 +neg,NEG-C006072,CCn1cccc1-c1noc(CNC(=O)c2ccc(CN3CCCCC3)cc2)n1,val,3,1,1,342360 +neg,NEG-C006080,CCn1cnc2c(Nc3cc(F)cc(F)c3)nc(C#N)nc21,val,8,1,1,55365 +neg,NEG-C006086,CCn1cnnc1C1CCN(C(=O)Cc2c[nH]c3ccc(OC)cc23)CC1,val,5,1,1,295370 +neg,NEG-C006091,CCn1nc(C(=O)O)ccc1=O,val,4,1,1,433869 +neg,NEG-C006100,CCn1nc(C)c(S(=O)(=O)Nc2cnc(N(C)C)nc2)c1C,val,5,1,1,51773 +neg,NEG-C006111,CCn1nc(C2CC2)cc1Nc1nc(C(=O)NC)nc2[nH]c3cc(-c4c(C)noc4C)c(OC)cc3c12,val,5,1,1,386506 +neg,NEG-C006114,CCn1nc(C2CC2)cc1Nc1nc(C(=O)O)nc2[nH]c3cc(-c4c(C)noc4C)c(OC)cc3c12,val,5,1,1,376917 +neg,NEG-C006115,CCn1nc2c(c1C(=O)NCc1nnc3ccc(C)cn13)C[C@H](C)O[C@@H]2C,val,5,1,1,265999 +neg,NEG-C006128,CCn1ncc2ccc(NC(=O)N3CCCC3C3CCOCC3)cc21,val,5,1,1,268913 +neg,NEG-C006144,CCn1nnc2c(=O)n(CC(=O)c3ccc(OC)cc3)cnc21,val,5,1,1,513018 +neg,NEG-C006149,CCn1nnnc1-c1cccc(NC(=O)N2CCC(C3CC3)C2)c1,val,8,1,1,188899 +neg,NEG-C006151,CCn1nnnc1NCc1cc(Cl)ccc1OCc1ccccc1,val,4,1,1,170362 +neg,NEG-C006156,CN(C(=O)C1CC2(CCC2)C1)C1CCCN(C(=O)Cc2ccn[nH]2)CC1,val,5,1,1,301035 +neg,NEG-C006163,CN(C(=O)N1CCCC(C(=O)O)C1)C1CCOCC1,val,5,1,1,52808 +neg,NEG-C006164,CN(C(=O)OC(C)(C)C)C(CC(C)(C)F)C(=O)O,val,8,1,1,506429 +neg,NEG-C006171,CN(C(=O)c1ccc(NC(=O)c2ccncc2)cc1)c1ccccc1,val,7,1,1,276682 +neg,NEG-C006177,CN(C(=O)c1n[nH]c2ccccc12)C1CN(c2cc3c(nn2)CCC3)C1,val,5,1,1,254397 +neg,NEG-C006178,CN(C(=O)c1n[nH]nc1-c1ccnn1C)C1CC(C)(C)C1,val,8,1,1,76072 +neg,NEG-C006180,CN(C(C(=O)O)c1c(F)cccc1F)S(=O)(=O)c1cn(C)cn1,val,5,1,1,451248 +neg,NEG-C006186,CN(C)C(=O)C1CCCN1C(=O)c1cccc2[nH]c(=O)[nH]c12,val,4,1,1,100534 +neg,NEG-C006187,CN(C)C(=O)CCSC(SCCC(=O)O)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1,val,8,1,1,385591 +neg,NEG-C006193,CN(C)C(=O)Cc1ccc(Nc2ncnc3c2oc2ccccc23)cc1,val,2,1,1,278156 +neg,NEG-C006208,CN(C)C(=O)c1cc2c(s1)CCC(C(=O)Nc1ccccc1)C2,val,8,1,1,217188 +neg,NEG-C006210,CN(C)C(=O)c1cc2cnc(Nc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)nc2n1C1CCCC1,val,8,1,1,408732 +neg,NEG-C006232,CN(C)CC#Cc1ccc(OCCCc2sc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)c(F)c1,val,5,1,1,414868 +neg,NEG-C006240,CN(C)CCCNc1ncnc2c1cnn2-c1ccc(Cl)cc1,val,4,1,1,137111 +neg,NEG-C006243,CN(C)CCCn1cnc2cc(NC(=O)Cc3c[nH]c4ccccc34)ccc21,val,4,1,1,339933 +neg,NEG-C006248,CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCC(C)(C)CC3)cc2)cc1[N+](=O)[O-],val,4,1,1,411183 +neg,NEG-C006273,CN(C)S(=O)(=O)c1ccc(NCC2(c3ccccc3)CCOCC2)nc1,val,5,1,1,535843 +neg,NEG-C006279,CN(C)S(=O)(=O)c1ccccc1C(=O)O,val,8,1,1,440736 +neg,NEG-C006292,CN(C)c1cc(N2C[C@H](O)C[C@@H]2CNC(=O)C2CC(n3ccnc3)C2)ncn1,val,5,1,1,270743 +neg,NEG-C006302,CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O,val,5,1,1,357048 +neg,NEG-C006321,CN(C)c1nc(N2CCOCC2)ncc1NS(=O)(=O)c1cccc(C(F)(F)F)c1,val,6,1,1,179065 +neg,NEG-C006326,CN(C)c1ncc(NS(=O)(=O)c2ccc3c(c2)CCO3)cn1,val,5,1,1,67305 +neg,NEG-C006329,CN(C)c1ncn(-c2cccc(NC(=O)N3CCC(C4CCOCC4)C3)c2)n1,val,5,1,1,299570 +neg,NEG-C006331,CN(C1=NS(=O)(=O)c2ccccc21)c1ccccc1C(=O)O,val,5,1,1,84135 +neg,NEG-C006341,CN(CC(=O)N1CCCC(C(=O)O)C1)C(=O)C1CC1c1cnn(C)c1,val,8,1,1,193383 +neg,NEG-C006342,CN(CC(=O)N1CCCC(C(=O)O)C1)C(=O)Cc1ccccc1F,val,8,1,1,182638 +neg,NEG-C006345,CN(CC(=O)NC1CCCC1)S(=O)(=O)c1ccc2nc(-c3ccccc3)[nH]c2c1,val,8,1,1,318445 +neg,NEG-C006358,CN(CC(=O)O)S(=O)(=O)c1cccnc1,val,8,1,1,435157 +neg,NEG-C006374,CN(CCC(=O)O)C(=O)c1cc(O)ccc1Cl,val,5,1,1,447872 +neg,NEG-C006378,CN(CCC(=O)O)S(=O)(=O)c1ccc(Cl)cc1F,val,8,1,1,1119 +neg,NEG-C006382,CN(CCCNc1cccc2c1NC(=O)CO2)c1ccccc1,val,16,1,1,530393 +neg,NEG-C006383,CN(CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)C(=O)c1ccc(CN2CCC(C(N)=O)CC2)cc1,val,11,1,1,415176 +neg,NEG-C006397,CN(CCn1cccn1)C(C(=O)O)c1ccccc1,val,5,1,1,68650 +neg,NEG-C006409,CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccc(C(=O)O)cc1,val,5,1,1,87810 +neg,NEG-C006411,CN(Cc1cccc(O)c1)C(=O)C1CC1c1ccccc1OC(F)(F)F,val,8,1,1,245402 +neg,NEG-C006412,CN(Cc1cccc(O)c1)C(=O)C1CCc2cnn(C)c2C1,val,5,1,1,182907 +neg,NEG-C006415,CN(Cc1ccccc1)C(=S)NC(=O)c1ccc(C(C)(C)C)c(Br)c1,val,4,1,1,288636 +neg,NEG-C006416,CN(Cc1ccccc1)Cc1cc(=O)nc(-c2ccccc2)[nH]1,val,5,1,1,479154 +neg,NEG-C006429,CN(Cc1ccsc1C(=O)O)C1CCN(c2ccccc2)C1=O,val,4,1,1,467959 +neg,NEG-C006431,CN(Cc1nc(=O)c2ccccc2[nH]1)C(=O)c1cnccn1,val,5,1,1,86178 +neg,NEG-C006438,CN(c1cc(C(=O)O)ccn1)C1CCCC1,val,3,1,1,29139 +neg,NEG-C006453,CN(c1nc2cc(Cl)ccc2o1)C1CN(c2nccnc2C#N)C1,val,4,1,1,515654 +neg,NEG-C006457,CN/C(=C\[N+](=O)[O-])NCCSCc1csc(CN(C)C)n1,val,13,1,1,33126 +neg,NEG-C006460,CN1C(=O)C(C)(C)COc2ccc(NC(=O)Cc3cccs3)cc21,val,5,1,1,217666 +neg,NEG-C006461,CN1C(=O)C(Cc2c[nH]c3ccccc23)NC1=S,val,5,1,1,40619 +neg,NEG-C006478,CN1C(=O)CCC(N2Cc3ccc(O)cc3C2=O)C1=O,val,5,1,1,61712 +neg,NEG-C006479,CN1C(=O)CCC1CC(=O)O,val,4,1,1,431449 +neg,NEG-C006483,CN1C(=O)CCc2cc(NC(=O)NCC(O)c3ccccc3)ccc21,val,5,1,1,256268 +neg,NEG-C006487,CN1C(=O)CCc2cc(NS(=O)(=O)c3cc(F)cc(F)c3)ccc21,val,8,1,1,120373 +neg,NEG-C006499,CN1C(=O)N(CC(=O)O)C(=O)C12CCCCC2,val,8,1,1,17446 +neg,NEG-C006506,CN1C(=O)NC2(CCN(CC(=O)Nc3ccccc3C(F)(F)F)CC2)C1=O,val,8,1,1,174565 +neg,NEG-C006517,CN1C(=O)c2cccc(NC(=O)C3CCCN3S(=O)(=O)c3ccc(F)cc3)c2C1=O,val,5,1,1,277613 +neg,NEG-C006518,CN1C(=O)c2cccc3c(S(=O)(=O)N(C)c4ccccc4C(=O)O)ccc1c23,val,8,1,1,275594 +neg,NEG-C006525,CN1C(=O)c2ccccc2NC1c1ccc([N+](=O)[O-])cc1,val,8,1,1,86070 +neg,NEG-C006529,CN1C(C(=O)Nc2ccccn2)=C(O)c2sccc2S1(=O)=O,val,13,1,1,506762 +neg,NEG-C006532,CN1C2CCCC1CC(NC(=O)c1n[nH]c3ccccc13)C2,val,5,1,1,187591 +neg,NEG-C006535,CN1CC(C(=O)O)c2ccccc2C1=O,val,4,1,1,11990 +neg,NEG-C006539,CN1CC(c2ccc(Cl)cc2)[C@H](C(=O)c2ccccc2)[C@]12C(=O)Nc1ccccc12,val,5,1,1,550142 +neg,NEG-C006548,CN1CCC(N2CCC(NC(=O)c3ccc(C(N)=O)s3)CC2)C1=O,val,1,1,1,149497 +neg,NEG-C006557,CN1CCCC1C(=O)Nc1ccc(-c2nc3ccccc3[nH]2)cc1,val,5,1,1,253490 +neg,NEG-C006558,CN1CCCC1c1cc(C(=O)NCCc2ccc(Cl)cc2)n[nH]1,val,8,1,1,182174 +neg,NEG-C006562,CN1CCCc2ccc(S(=O)(=O)NC(=O)C3(C)COC3)cc21,val,8,1,1,106003 +neg,NEG-C006578,CN1CCN(Cc2ccc(NC(=O)c3[nH]ncc3Nc3ncnc4[nH]ccc34)cc2)CC1,val,5,1,1,340258 +neg,NEG-C006580,CN1CCN(S(=O)(=O)N[C@@H]2CC(Cn3cccn3)C[C@H]2O)CC1,val,8,1,1,511676 +neg,NEG-C006588,CN1CCN(c2ccc(-c3cccc(NC(=O)c4ccc(C(F)(F)F)cc4)c3)nn2)CC1,val,4,1,1,350660 +neg,NEG-C006599,CN1CCN(c2ccc3nc(-c4ccc5nc(-c6ccc(S(N)(=O)=O)cc6)[nH]c5c4)[nH]c3c2)CC1,val,4,1,1,376907 +neg,NEG-C006611,CN1CCOc2ccc(NC(=O)C3CC(=O)N(c4ccc(F)cc4)C3)cc2C1=O,val,8,1,1,308236 +neg,NEG-C006640,CN1c2ccc(NC(=O)c3cncc(F)c3)cc2N(C)S1(=O)=O,val,8,1,1,453644 +neg,NEG-C006642,CN1c2ccccc2C(NCCCCCCC(=O)O)c2ccc(Cl)cc2S1(=O)=O,val,16,1,1,319374 +neg,NEG-C006645,CN=C(N)NCCC[C@H](N)C(=O)O,val,8,1,1,432064 +neg,NEG-C006648,CN=C(NC)NCCC[C@H](N)C(=O)O,val,5,1,1,436576 +neg,NEG-C006651,CN=C1SC(CC(=O)Nc2ccc(OC(F)F)cc2)C(=O)N1C,val,8,1,1,63313 +neg,NEG-C006653,CN=S(=O)(c1ccc(NS(=O)(=O)CCOC)cc1)N(C)C,val,8,1,1,506398 +neg,NEG-C006654,CN=S1(=O)CCC2(CC1)CN(C(=O)c1nc[nH]c1C(C)(C)C)CCO2,val,8,1,1,197279 +neg,NEG-C006664,CNC(=O)C1CCCC1NC(=O)c1ccc2[nH]ccc2n1,val,8,1,1,100017 +neg,NEG-C006666,CNC(=O)C1CCCCN1C(=O)c1ccc(-n2cnnc2)cc1,val,5,1,1,139890 +neg,NEG-C006688,CNC(=O)CNc1cnc2ccc(-c3ccc(OC)c(OC)c3)cc2n1,val,8,1,1,254154 +neg,NEG-C006690,CNC(=O)CS(=O)(=O)C1CCN(C(=O)CC2CCCC2)CC1,val,16,1,1,114788 +neg,NEG-C006697,CNC(=O)Cc1ccc(NC(=O)Nc2c(F)cccc2F)cc1,val,8,1,1,461766 +neg,NEG-C006713,CNC(=O)NC(=O)Cn1c2c(c(=O)n3nc(-c4cccc(C)c4)cc13)CCC2,val,8,1,1,539064 +neg,NEG-C006716,CNC(=O)NC1(C(=O)O)CCCC1,val,5,1,1,436086 +neg,NEG-C006722,CNC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)[C@H](C)N(O)C=O)C(C)(C)C,val,5,1,1,488876 +neg,NEG-C006730,CNC(=O)[C@]12CCOC[C@H]1CN(C(=O)NC1CCC(F)(F)C1)C2,val,5,1,1,112076 +neg,NEG-C006733,CNC(=O)c1c(NC(=O)c2ccc(-c3ccccc3)cc2)sc2c1CCN(C(=O)OC)C2,val,11,1,1,364776 +neg,NEG-C006739,CNC(=O)c1cc(Cl)ccc1NCc1ccc(C#N)cc1,val,8,1,1,515802 +neg,NEG-C006751,CNC(=O)c1cc2cc(NC(=O)C3CCN(C4CC4)CC3)ccc2[nH]1,val,6,1,1,264978 +neg,NEG-C006768,CNC(=O)c1cccc(NC(=O)C2(N3CCOCC3)CCC2)c1,val,8,1,1,190035 +neg,NEG-C006781,CNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(c2OC)CCC[C@H](N2CCN(CCO)CC2)C3)ncc1Cl,val,5,1,1,406638 +neg,NEG-C006789,CNC(=O)c1nc(C(=O)NCCc2ccc(Cl)cc2)cs1,val,4,1,1,453802 +neg,NEG-C006793,CNC(C(=O)O)c1ccc(C(F)(F)F)cc1,val,5,1,1,98 +neg,NEG-C006794,CNC1(CNC(=O)Nc2cccc(NC(=O)OC)c2)CCC1,val,5,1,1,111080 +neg,NEG-C006813,CNS(=O)(=O)CC1CCC(N(C)c2ncnc3[nH]ccc23)CC1,val,10,1,1,515066 +neg,NEG-C006816,CNS(=O)(=O)N1CCC(C(=O)O)(C(C)C)C1,val,5,1,1,443501 +neg,NEG-C006817,CNS(=O)(=O)N1CCN(C(=O)Cc2c[nH]c3ncccc23)CC1,val,8,1,1,74225 +neg,NEG-C006818,CNS(=O)(=O)N1CCN(C(=O)Cn2ncn(C)c2=O)CC1,val,8,1,1,5904 +neg,NEG-C006840,CNc1cc2c(Nc3cccc(Br)c3)ncnc2cn1,val,7,1,1,453341 +neg,NEG-C006848,CNc1nc(C)c(-c2nc(Nc3cccc(S(N)(=O)=O)c3)ncc2F)s1,val,5,1,1,512930 +neg,NEG-C006850,CNc1nc(C)nc(N[C@H]2CCC[C@@H](C(=O)NCc3ccc(C#N)cc3C(F)(F)F)C2)n1,val,5,1,1,317127 +neg,NEG-C006854,CNc1ncc2cc(-c3cc(NC(=O)NCCC(C)(C)C)c(F)cc3C)c(C)nc2n1,val,4,1,1,358610 +neg,NEG-C006855,CNc1ncnc2c1cnn2-c1cccc(Br)c1,val,8,1,1,21451 +neg,NEG-C006886,COC(=O)C(C)NC(=O)N1CCCN(C2=NS(=O)(=O)C(c3ccc(C)cc3)=C2C)CC1,val,5,1,1,324400 +neg,NEG-C006888,COC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)c1ccc(OC)cc1,val,5,1,1,488827 +neg,NEG-C006895,COC(=O)C(CC(C)C)NC(=O)CCNC(=O)c1ccc(OC)cc1,val,5,1,1,235042 +neg,NEG-C006904,COC(=O)C(CO)C(O)CCCCC(C)C/C(C)=C/C(C)=C/C(=O)O,val,5,1,1,272961 +neg,NEG-C006905,COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C1CC(=O)N(Cc2ccc(Cl)cc2)C1,val,5,1,1,365175 +neg,NEG-C006911,COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1c(C)cc(C)cc1C,val,5,1,1,337602 +neg,NEG-C006913,COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1ccccc1OC,val,5,1,1,282624 +neg,NEG-C006918,COC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)c1ccc(OC)cc1,val,5,1,1,370191 +neg,NEG-C006921,COC(=O)C(Cc1ccccc1)NC(=O)CCCNC(=O)c1cccc(OC)c1,val,5,1,1,545883 +neg,NEG-C006926,COC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)c1ccc(OC)cc1,val,5,1,1,483459 +neg,NEG-C006932,COC(=O)C(O)(CC(=O)O)CC(=O)O,val,5,1,1,431244 +neg,NEG-C006939,COC(=O)C1(Cc2ccc(O)c(CC=C(C)C)c2)OC(=O)C(OC)=C1c1cc(O)c(O)c(CC=C(C)C)c1,val,8,1,1,406399 +neg,NEG-C006940,COC(=O)C1(Cc2ccc(O)c(CC=C(C)C)c2)OC(=O)C(OC)=C1c1ccc(O)c(O)c1CC=C(C)C,val,5,1,1,406409 +neg,NEG-C006945,COC(=O)C12C(=O)C(C)=C(O)C1(C)C(C)=CC1C34CCC(OC3=O)C(C)(C)C4CCC12C,val,5,1,1,388958 +neg,NEG-C006955,COC(=O)C1=C(C)NC(C)=C(C(=O)O[C@H]2CCN(Cc3ccccc3)C2)[C@H]1c1cccc([N+](=O)[O-])c1,val,13,1,1,392739 +neg,NEG-C006958,COC(=O)C1=C(C)NC(c2ncc(F)cc2F)=NC1c1ccc(F)cc1Cl,val,4,1,1,527137 +neg,NEG-C006961,COC(=O)C1=C(C)Nc2[nH]c(SC)nc(=O)c2C1c1ccc(F)cc1,val,5,1,1,164201 +neg,NEG-C006965,COC(=O)C1=C(N)OC2=C(C(=O)CCC2)C1c1cccnc1,val,5,1,1,127574 +neg,NEG-C006970,COC(=O)C1=CC(O)C(O)C(OC(C)C(=O)O)C1,val,5,1,1,17763 +neg,NEG-C006972,COC(=O)C1=CN(Cc2cc(F)cc(F)c2)S(=O)(=O)N=C1C,val,8,1,1,37969 +neg,NEG-C006979,COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C\COC(=O)c2ccc(OC3OC(CO)C(O)C(O)C3O)c(OC)c2)C1CC(=O)OCCc1ccc(O)cc1,val,5,1,1,555845 +neg,NEG-C006995,COC(=O)C1C(c2ccc(O)cc2)C(C(=O)O)C1c1ccc(O)cc1,val,8,1,1,247819 +neg,NEG-C006996,COC(=O)C1C(c2cccc(F)c2)c2c([nH][nH]c2=O)CC1(C)O,val,15,1,2,517194 +neg,NEG-C007000,COC(=O)C1CC(Oc2ccccc2F)CN1C(=O)Cc1c[nH]c2ccccc12,val,8,1,1,332634 +neg,NEG-C007007,COC(=O)CC(O)(CC(=O)O)C(=O)OC,val,5,1,1,501618 +neg,NEG-C007008,COC(=O)CC(O)CC(O)/C=C/c1c(C)ccc2c1C(O)CC(C)C2,val,5,1,1,484868 +neg,NEG-C007012,COC(=O)CCCNC(=O)C(CC(C)C)NC(=O)c1ccc(Cl)cc1,val,5,1,1,232671 +neg,NEG-C007016,COC(=O)CCCNC(=O)c1ccnc(OC2CCOCC2)c1,val,5,1,1,148716 +neg,NEG-C007020,COC(=O)CCNC(=O)C(CC(C)C)NC(=O)c1ccc(OC)cc1,val,5,1,1,235024 +neg,NEG-C007031,COC(=O)C[C@@H]1C(C(=O)O)=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C1=C\COC(=O)/C=C/c1ccc(O)c(OC)c1,val,5,1,1,394834 +neg,NEG-C007035,COC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C(=O)O)c2C)-n2c(C)nnc21,val,5,1,1,276227 +neg,NEG-C007036,COC(=O)C[C@H](NC(=O)[C@@H](NC(=O)OC(C)C)C(C)C)c1ccc(Cl)cc1,val,5,1,1,269869 +neg,NEG-C007058,COC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C,val,5,1,1,32532 +neg,NEG-C007062,COC(=O)Nc1c(N)nc(-c2nn(Cc3ccccc3F)c3ncc(F)cc23)nc1N,val,13,1,1,477962 +neg,NEG-C007063,COC(=O)Nc1c(N)nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc1N,val,5,1,1,243592 +neg,NEG-C007080,COC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)[C@H]1c2c(/C=C/C(=O)O[C@H](Cc3ccc(O)c(O)c3)C(=O)O)ccc(O)c2O[C@@H]1c1ccc(O)c(O)c1,val,8,1,1,417108 +neg,NEG-C007081,COC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccccc1,val,5,1,1,398235 +neg,NEG-C007083,COC(=O)[C@@H](NS(=O)(=O)c1cnc(-c2ccccc2)o1)C(C)C,val,5,1,1,99746 +neg,NEG-C007105,COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1cccc(-n2cnnn2)c1,val,5,1,1,278627 +neg,NEG-C007108,COC(=O)[C@H](Cc1ccccc1)NC(=O)C(C)Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1,val,5,1,1,552875 +neg,NEG-C007111,COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NCCC(C)(C)C,val,16,1,1,300966 +neg,NEG-C007122,COC(=O)[C@]1(O)C[C@@H](O)[C@@H](O)[C@H](OC(=O)/C=C/c2ccc(O)c(O)c2)C1,val,13,1,2,181937 +neg,NEG-C007128,COC(=O)c1[nH]ncc1NC(=O)[C@H](C)c1ccccc1,val,2,1,1,454133 +neg,NEG-C007137,COC(=O)c1c(NC(=O)CSc2ncn[nH]2)sc2c1CCC2,val,5,1,1,42412 +neg,NEG-C007141,COC(=O)c1c(NC(=O)c2ccccc2C(=O)O)sc2c1CCC2,val,5,1,1,163021 +neg,NEG-C007157,COC(=O)c1c[nH]c2ccc(O)cc12,val,4,1,1,9857 +neg,NEG-C007158,COC(=O)c1c[nH]c2ccccc12,val,7,1,1,9668 +neg,NEG-C007161,COC(=O)c1cc(Br)c2cn[nH]c2c1,val,4,1,1,444429 +neg,NEG-C007163,COC(=O)c1cc(CN[C@@H](C)c2ncc(-c3ccccc3)[nH]2)ccc1OC,val,5,1,1,315712 +neg,NEG-C007169,COC(=O)c1cc(O)c(O)c(OC)c1,val,5,1,1,439861 +neg,NEG-C007172,COC(=O)c1cc(O)cc(O)c1C(=O)c1c(O)cc(C)cc1O,val,5,1,1,122264 +neg,NEG-C007173,COC(=O)c1cc(O)cc(O)c1Oc1c(Cl)c(C)c(Cl)c(OC)c1C(=O)O,val,5,1,1,158601 +neg,NEG-C007179,COC(=O)c1cc(O)cc2oc3cc(C)cc(O)c3c(=O)c12,val,5,1,1,461043 +neg,NEG-C007184,COC(=O)c1cc(OS(=O)(=O)O)cc(OC)c1C(=O)c1c(O)cc(C)cc1OC,val,8,1,1,212096 +neg,NEG-C007190,COC(=O)c1cc2c([nH]c3ccccc32)c(-c2ccnc(N)n2)n1,val,10,1,2,158155 +neg,NEG-C007198,COC(=O)c1ccc(C(=O)NCC2(O)CCOc3ccccc32)cc1,val,8,1,1,251023 +neg,NEG-C007211,COC(=O)c1ccc(CSc2n[nH]c(=O)c3cc(-c4ccco4)nn23)o1,val,8,1,1,117668 +neg,NEG-C007218,COC(=O)c1ccc(NC(=O)C2CC(=O)OC2c2ccccc2)cc1,val,8,1,1,244500 +neg,NEG-C007224,COC(=O)c1ccc(NC(=O)CNC(=O)C2CCCCC2)c(C)c1,val,16,1,2,231200 +neg,NEG-C007226,COC(=O)c1ccc(NC(=O)Cn2cnc3nc(N4CCCC4)ncc3c2=O)cc1,val,8,1,1,283662 +neg,NEG-C007230,COC(=O)c1ccc(NC(=S)NC(=O)c2ccc(Cn3cc(Cl)cn3)o2)cc1,val,5,1,1,527501 +neg,NEG-C007231,COC(=O)c1ccc(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)cc1,val,5,1,1,275237 +neg,NEG-C007248,COC(=O)c1ccc2c(C(=Nc3ccc(N(C)C(=O)CN4CCN(C)CC4)cc3)c3ccccc3)c(O)[nH]c2c1,val,11,1,1,408903 +neg,NEG-C007251,COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1)c1ccccc1,val,6,1,1,408937 +neg,NEG-C007255,COC(=O)c1ccc2nc(NC(=O)c3cc4ccccc4o3)sc2c1,val,4,1,1,198439 +neg,NEG-C007258,COC(=O)c1cccc(C(=O)NC(=S)NCc2cccnc2)c1,val,5,1,1,516407 +neg,NEG-C007261,COC(=O)c1cccc(NC(=O)CCCOc2ccc(C)cc2C)c1,val,8,1,1,291332 +neg,NEG-C007272,COC(=O)c1ccccc1NC(=O)CSc1[nH]c(=O)cc(C)c1C#N,val,8,1,1,466213 +neg,NEG-C007274,COC(=O)c1ccccc1NC(=O)c1c[nH]c2ccccc12,val,8,1,1,159623 +neg,NEG-C007276,COC(=O)c1ccccc1S(=O)(=O)NNc1ccc(Cl)nn1,val,10,1,2,22375 +neg,NEG-C007278,COC(=O)c1cn(CC(=O)NC2CCCCCC2)c2ccccc12,val,5,1,1,264135 +neg,NEG-C007282,COC(=O)c1cnc(NCCCNC(C)=O)c2ccsc12,val,8,1,1,69022 +neg,NEG-C007285,COC(=O)c1cnn(-c2cc(Nc3c(F)cccc3F)ncn2)c1C,val,5,1,1,118884 +neg,NEG-C007287,COC(=O)c1csc(C(=O)c2c[nH]c3ccccc23)n1,val,5,1,1,55625 +neg,NEG-C007289,COC(=O)c1csc(S(=O)(=O)N2CCN(C(C)C(=O)NC(N)=O)CC2)c1,val,8,1,1,76003 +neg,NEG-C007301,COC(=O)c1sc(NC(=O)c2cccnc2)c(C#N)c1C,val,15,1,2,56699 +neg,NEG-C007315,COC(C(=O)O)c1cc(F)cc(F)c1,val,4,1,1,502627 +neg,NEG-C007331,COC(C)c1ncc(C(=O)O)s1,val,5,1,1,434637 +neg,NEG-C007336,COC(CCSC)CNC(=O)c1cncc(Br)c1,val,13,1,2,29982 +neg,NEG-C007341,COC(CNC(=O)Nc1c(F)cccc1F)c1cccc(F)c1,val,8,1,1,123069 +neg,NEG-C007347,COC(CNC(=O)Nc1cccs1)c1ccccc1Cl,val,8,1,1,62965 +neg,NEG-C007349,COC(CNS(=O)(=O)CCC(F)(F)F)c1cc2ccccc2o1,val,8,1,1,65921 +neg,NEG-C007353,COC(CNc1ncnc2ncccc12)c1ccccc1Cl,val,8,1,1,122669 +neg,NEG-C007358,COC(c1ccccc1)(c1ccccc1)[C@H](Oc1nc(C)cc(C)n1)C(=O)O,val,11,1,1,334150 +neg,NEG-C007360,COC1(C(=O)NC2CCN(C(=O)c3cn[nH]n3)C(C)C2)CCCOC1,val,4,1,1,153851 +neg,NEG-C007363,COC1(C(=O)O)CCN(C(=O)N(C)CC(F)(F)F)CC1,val,8,1,1,17850 +neg,NEG-C007372,COC1(C)CCN(C(=O)c2cccc(Nc3cnccn3)c2)CC1,val,5,1,1,225131 +neg,NEG-C007376,COC1(CNC(=O)C2c3ccccc3Oc3ccccc32)CCN(S(C)(=O)=O)CC1,val,5,1,1,340979 +neg,NEG-C007381,COC1(CNC(=O)Nc2cccs2)Cc2ccccc2C1,val,8,1,1,134591 +neg,NEG-C007383,COC1(CNC(=O)c2ccc(Br)o2)CCN(S(C)(=O)=O)CC1,val,5,1,1,49774 +neg,NEG-C007397,COC1CC(N(C)S(=O)(=O)c2ccc(OCC(=O)O)c(Cl)c2)C1,val,8,1,1,71001 +neg,NEG-C007404,COC1CCCC(NC(=O)CCn2cc[nH]c(=O)c2=O)C1,val,5,1,1,77041 +neg,NEG-C007410,COC1CCN(c2nnc(-c3cc(-c4ccccc4)n[nH]3)n2C)CC1,val,5,1,1,226124 +neg,NEG-C007418,COCC(=O)NCCCN1C(=O)NC2(CCCC2)C1=O,val,4,1,1,52099 +neg,NEG-C007422,COCC(=O)Nc1ccccc1NC(=O)c1ccccc1,val,5,1,1,127097 +neg,NEG-C007425,COCC(C)(CC(=O)O)NC(=O)c1cc(C)on1,val,5,1,1,17516 +neg,NEG-C007427,COCC(C)(CC(=O)O)NC(=O)c1cccc(C)n1,val,5,1,1,48940 +neg,NEG-C007433,COCC(C)S(=O)(=O)NC1CCC(C(=O)O)CC1,val,8,1,1,19303 +neg,NEG-C007445,COCC1(C)CCN(C(=O)Nc2ccc(-n3cccn3)nc2)CC1,val,5,1,1,191118 +neg,NEG-C007448,COCC1(O)CCN(C(=O)Nc2ccc(Cl)cc2C)CC1,val,5,1,1,107696 +neg,NEG-C007451,COCC1CCN(S(=O)(=O)c2c(O)cccc2OC(F)(F)F)C1,val,5,1,1,45246 +neg,NEG-C007460,COCCC(C)(O)CNC(=O)Cn1c(=O)oc2ccccc21,val,8,1,1,106152 +neg,NEG-C007467,COCCCNC(=O)C(C)Oc1cc(C)cc2oc(=O)c(Cc3ccccc3)c(C)c12,val,5,1,1,379734 +neg,NEG-C007473,COCCCNC(=O)c1cc(-c2ccc(OC)c(OC)c2)nc2n[nH]c(-c3ccc(OC)cc3)c12,val,8,1,1,386367 +neg,NEG-C007478,COCCCn1c(C(=O)NCCCn2ccnc2)cc2c(=O)n(C)c(=O)n(C)c21,val,8,1,1,269601 +neg,NEG-C007479,COCCCn1c(C(=O)Nc2ccc(C)c(F)c2)cc2c(=O)n(C)c(=O)n(C)c21,val,8,1,1,289156 +neg,NEG-C007481,COCCCn1c(N)c(S(=O)(=O)c2ccc(Cl)cc2)c2nc3ccccc3nc21,val,5,1,1,279256 +neg,NEG-C007482,COCCN(C)S(=O)(=O)c1ccc(C(=O)O)cc1OC,val,8,1,1,31086 +neg,NEG-C007498,COCCN1CN(S(=O)(=O)c2cc(C(=O)O)cc3c2CCCC3)CC1=O,val,8,1,1,187318 +neg,NEG-C007503,COCCNC(=O)Cc1c(C)n(Cc2ccccc2)c2nc(-c3ccccc3)nn2c1=O,val,8,1,1,366673 +neg,NEG-C007506,COCCNC(=O)Cn1nc(C(=O)O)c2ccccc2c1=O,val,5,1,1,64372 +neg,NEG-C007528,COCCOCCc1c(C)c2cc(OC)c(O)cc2oc1=O,val,4,1,1,144570 +neg,NEG-C007533,COCCOc1cc(CNC(=O)C2CCc3nc[nH]c3C2)ccn1,val,8,1,1,188608 +neg,NEG-C007535,COCCOc1cc2nccc(Nc3n[nH]c(C)c3C)c2cc1S(=O)(=O)C(C)(C)C,val,5,1,1,488614 +neg,NEG-C007540,COCCOc1ccc(S(=O)(=O)N2CCCC(C(=O)O)C2)cc1C,val,6,1,1,152209 +neg,NEG-C007552,COCCn1c(NC(=O)C2(C)CCCN(C(=O)c3ccccc3)C2)nc2ccccc21,val,5,1,1,549309 +neg,NEG-C007564,COCCn1cc(NS(=O)(=O)c2cnc3c(c2)c(C)nn3C)cn1,val,8,1,1,72689 +neg,NEG-C007579,COC[C@H]1Cn2cc(-c3nc(Nc4ccnn4C)ncc3C)nc2C(=O)N1Cc1ccc(F)c(F)c1,val,4,1,1,365228 +neg,NEG-C007587,COCc1c(O)cc2c(c1O)C(=O)c1c(O)cc(O)cc1C2=O,val,5,1,1,118123 +neg,NEG-C007590,COCc1cc(=O)n2[nH]c(N3CCNCC3)nc2n1,val,12,1,1,17703 +neg,NEG-C007591,COCc1cc(=O)nc(N2CCN(c3ccccn3)CC2)[nH]1,val,5,1,1,103845 +neg,NEG-C007596,COCc1cccc(C(=O)N(C)Cc2nc(=O)c3ccccc3[nH]2)c1,val,5,1,1,533402 +neg,NEG-C007597,COCc1cccc(NC(=O)N2CCCCC2c2ccn[nH]2)c1,val,5,1,1,187638 +neg,NEG-C007600,COCc1ccccc1S(=O)(=O)NCc1cccc(C(F)(F)F)n1,val,8,1,1,89777 +neg,NEG-C007601,COCc1ccsc1C(=O)N1CCCC(C(=O)O)C1,val,8,1,1,47992 +neg,NEG-C007614,COCc1ncc(C(=O)O)s1,val,3,1,1,430254 +neg,NEG-C007621,CON(C)Cc1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O,val,5,1,1,494183 +neg,NEG-C007622,CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(COC(C)=O)CSC12)c1csc(N)n1,val,5,1,1,462285 +neg,NEG-C007627,CO[C@@H]([C@@H]1OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O)[C@H](O)CO,val,8,1,1,452851 +neg,NEG-C007640,CO[C@@]1(NC(=O)CSC[C@@H](N)C(=O)O)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21,val,10,1,1,520308 +neg,NEG-C007656,CO[C@H]1C[C@@H](CNC(=O)c2cnc3cnccc3c2)N(c2cc(C)ncn2)C1,val,8,1,1,288075 +neg,NEG-C007657,CO[C@H]1C[C@H](C(=O)O)N(C(C)=O)C1,val,5,1,1,436011 +neg,NEG-C007665,COc1c(-c2ccc(O)cc2)cc(OC)c2c1oc1cc(O)c(OC3OC(CO)C(O)C3O)cc12,val,5,1,1,376141 +neg,NEG-C007666,COc1c(-c2ccc(O)cc2)oc2cc(O)cc(O)c2c1=O,val,5,1,1,461038 +neg,NEG-C007673,COc1c(Br)cc(C(=O)O)cc1Br,val,5,1,1,558707 +neg,NEG-C007674,COc1c(C(=O)O)[nH]c2ccccc12,val,6,1,1,9806 +neg,NEG-C007678,COc1c(C(C)C)c(O)c(O)c2c1C(OC)[C@H]1OC(=O)[C@@]23CCCC(C)(C)[C@H]13,val,5,1,1,491195 +neg,NEG-C007686,COc1c(C)c(O)c(C)c(C)c1C(=O)Oc1c(C)c(C)c(C(=O)O)c(OC)c1C,val,5,1,1,341707 +neg,NEG-C007689,COc1c(C)c(OCC(O)C(C)(C)O)cc2c1COC2=O,val,5,1,1,107600 +neg,NEG-C007697,COc1c(C)cccc1C(=O)Nc1ccc2c(c1)NC(=O)CO2,val,5,1,1,466741 +neg,NEG-C007709,COc1c(Cl)c(C)c(Cl)c(O)c1C(=O)c1c(O)cc(O)cc1C(=O)O,val,5,1,1,116881 +neg,NEG-C007713,COc1c(Cl)cc2c([nH]c3cnccc32)c1NC(=O)c1cccnc1C,val,8,1,1,239942 +neg,NEG-C007721,COc1c(O)cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1O,val,5,1,1,335036 +neg,NEG-C007722,COc1c(O)cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](OC(C)=O)[C@@H](O)[C@H]2O)cc1O,val,8,1,1,365981 +neg,NEG-C007732,COc1c(O)cc2c(c1O)C(=O)c1c(cc(C)c(O)c1OC)C2=O,val,5,1,1,160675 +neg,NEG-C007734,COc1c(O)cc2c(c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O,val,21,1,1,67772 +neg,NEG-C007737,COc1c(O)cc2cc(C)oc(=O)c2c1O,val,4,1,1,11011 +neg,NEG-C007740,COc1c(O)cc2oc(-c3ccc(O)cc3)c(O)c(=O)c2c1O,val,8,1,1,118159 +neg,NEG-C007745,COc1c(O)cc2oc3cc(O)c(CCC(C)(C)O)c(O)c3c(=O)c2c1CC=C(C)C,val,8,1,1,549469 +neg,NEG-C007746,COc1c(O)cc2oc3cc(O)c4c(c3c(=O)c2c1CC=C(C)C)OC(C)(C)CC4,val,8,1,1,367803 +neg,NEG-C007758,COc1c(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccccc3)cc(=O)c2c1O,val,5,1,1,332108 +neg,NEG-C007762,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(OC)c2oc(=O)ccc2c1O,val,5,1,1,181847 +neg,NEG-C007781,COc1c[nH]c(=O)c2ccccc12,val,5,1,1,9681 +neg,NEG-C007799,COc1cc(-c2ccc(O)cc2)c(OC)c(O)c1C1=CC(=O)OC1CC(=O)O,val,5,1,1,278915 +neg,NEG-C007811,COc1cc(-c2nnc3sc(N)nn23)cc(OC)c1OC,val,8,1,1,25669 +neg,NEG-C007831,COc1cc(/C(C)=C/C(C)CCCC(=O)O)oc(=O)c1C,val,5,1,1,149991 +neg,NEG-C007836,COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O,val,8,1,1,486615 +neg,NEG-C007845,COc1cc(/C=C/C(=O)O)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@](O)(CO)[C@H]1O,val,5,1,1,324844 +neg,NEG-C007850,COc1cc(/C=C/C(=O)OC2[C@H](O)CC(O)(C(=O)O)C[C@H]2O)ccc1O,val,16,1,2,181924 +neg,NEG-C007863,COc1cc(/C=C/C(=O)O[C@@H]2[C@H](O)C[C@@](O)(C(=O)O)C[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)cc(OC)c1O,val,5,1,1,392542 +neg,NEG-C007865,COc1cc(/C=C/C(=O)O[C@H](C(=O)O)[C@](O)(Cc2ccc(O)c(O)c2)C(=O)O)ccc1O,val,5,1,1,486436 +neg,NEG-C007868,COc1cc(/C=C/C(=O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@]2(CO)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,val,10,1,1,548155 +neg,NEG-C007871,COc1cc(/C=C/C(=O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@]2(CO)O[C@H]2O[C@H](COC(=O)c3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1OC,val,13,1,1,409264 +neg,NEG-C007872,COc1cc(/C=C/C(=O)O[C@H]2[C@H](OC(=O)/C=C/c3cc(OC)c(O)c(OC)c3)O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)ccc1O,val,5,1,1,412891 +neg,NEG-C007893,COc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)Nc1ccc(F)c(Cl)c1,val,5,1,1,198239 +neg,NEG-C007894,COc1cc(=O)n(-c2ccccc2)nc1C(=O)Nc1ccc(Br)cc1F,val,5,1,1,198579 +neg,NEG-C007897,COc1cc(=O)n2c(c1C(=O)Nc1ccc(C(C)=O)cc1)CCC2,val,8,1,1,210914 +neg,NEG-C007900,COc1cc(Br)cc(CNCc2nc3ccccc3[nH]2)c1OC,val,5,1,1,169809 +neg,NEG-C007913,COc1cc(C(=O)N2CCC3(CC2)CC(=O)c2cc(-c4cncc(C(=O)O)c4)ccc2O3)cc2c1c(C)cn2C1CC1,val,5,1,1,554591 +neg,NEG-C007917,COc1cc(C(=O)NC(C(=O)O)C(C)C)cc(OC)c1OC,val,8,1,1,109780 +neg,NEG-C007920,COc1cc(C(=O)NC(c2ccccc2)c2c(O)ccc3ccccc23)cc(OC)c1OC,val,8,1,1,391525 +neg,NEG-C007921,COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2C,val,6,1,1,395545 +neg,NEG-C007922,COc1cc(C(=O)NC2CCN(c3cc(=O)[nH]cn3)C2)ccc1Cl,val,5,1,1,517109 +neg,NEG-C007930,COc1cc(C(=O)NCc2nc(=O)c(C)c(C)[nH]2)cc(OC)c1OC,val,7,1,1,525607 +neg,NEG-C007936,COc1cc(C(=O)Nc2cc(OC(F)(F)F)ccc2-n2cncn2)ccc1OCC1CC1,val,6,1,1,306655 +neg,NEG-C007943,COc1cc(C(=O)Nc2ccc3c(c2)N(C(=O)C2CC2)CCC3)cc(OC)c1OC,val,8,1,1,355903 +neg,NEG-C007947,COc1cc(C(=O)Nc2cnn(-c3ccccc3Cl)c2)on1,val,5,1,1,56315 +neg,NEG-C007956,COc1cc(C(=O)O)cc(NS(=O)(=O)C2=CCCCC2)c1O,val,8,1,1,70560 +neg,NEG-C007962,COc1cc(C(=O)O)ccc1OC1OC(CO)C(O)C(O)C1O,val,5,1,1,72824 +neg,NEG-C007964,COc1cc(C(=O)O)ccc1Oc1ccc(C(O)C(O)CO)cc1OC,val,5,1,1,219929 +neg,NEG-C007972,COc1cc(C(=O)OC2OC(CO)C(O)C(O)C2O)cc(O)c1OC,val,5,1,1,107390 +neg,NEG-C007973,COc1cc(C(=O)OCC2(O)COC(OCC3OC(Oc4c(OC)cc(CO)cc4OC)C(O)C(O)C3O)C2O)cc(OC)c1O,val,5,1,1,497891 +neg,NEG-C007977,COc1cc(C(=O)OC[C@@]2(O)CO[C@@H](O[C@H]3[C@H](Oc4ccc(C(=O)O)cc4OC)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@@H]2O)ccc1O,val,3,1,1,394951 +neg,NEG-C007985,COc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1S(N)(=O)=O,val,13,1,1,74310 +neg,NEG-C007986,COc1cc(C(C)CC(=O)O)oc(=O)c1,val,5,1,1,3048 +neg,NEG-C007987,COc1cc(C(CC(C)C)NC(=O)C(O)CC(N)C(=O)O)oc(=O)c1,val,5,1,1,152678 +neg,NEG-C007994,COc1cc(C(O)C(CO)Oc2ccc(CCCO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc2OC)ccc1O,val,8,1,1,389379 +neg,NEG-C007995,COc1cc(C(O)C(COC(=O)/C=C/c2ccc(O)cc2)Oc2c(OC)cc(/C=C/COC(=O)/C=C/c3ccc(O)cc3)cc2OC)ccc1O,val,8,1,1,418774 +neg,NEG-C008002,COc1cc(C)c(C(=O)O[C@H]2[C@@H](O)[C@H](n3ccc(=O)[nH]c3=O)O[C@@H]2CO)c(OC)c1,val,5,1,1,259458 +neg,NEG-C008003,COc1cc(C)c(C(=O)O[C@H]2[C@@H](OC(C)=O)[C@H](n3ccc(=O)[nH]c3=O)O[C@@H]2CO)c(OC)c1,val,5,1,1,317371 +neg,NEG-C008006,COc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)Oc3cc(C)c(C(=O)NC(C)C(=O)O)c(O)c3)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(C)=O)c2)c(O)c1,val,8,1,1,555436 +neg,NEG-C008041,COc1cc(C2Oc3cc4oc(=O)ccc4cc3OC2CO)cc(OC)c1O,val,5,1,1,278946 +neg,NEG-C008056,COc1cc(CC/C=C/C(=O)CCc2ccc(O)c(OC)c2)ccc1O,val,5,1,1,319108 +neg,NEG-C008059,COc1cc(CC2COC(c3ccc(O)c(OC)c3)C2COC(=O)/C=C/c2ccc(O)cc2)ccc1O,val,5,1,1,402585 +neg,NEG-C008064,COc1cc(CCC(=O)NCC(c2ccc(F)cc2)c2c[nH]c3ccccc23)on1,val,8,1,1,350750 +neg,NEG-C008067,COc1cc(CCC(O)CC(=O)CCc2ccc(O)cc2)ccc1O,val,5,1,1,484026 +neg,NEG-C008069,COc1cc(CCC(O)CC(O)CCc2ccccc2)ccc1O,val,5,1,1,297271 +neg,NEG-C008073,COc1cc(CCc2ccccc2)c(C(=O)O)c2c1CC(C(C)(C)O)O2,val,5,1,1,319062 +neg,NEG-C008074,COc1cc(CN2CCNC(=O)C2CC(=O)O)cc(OC)c1,val,13,1,2,106116 +neg,NEG-C008078,COc1cc(CNc2ncn[nH]2)cc(Cl)c1OCC(N)=O,val,7,1,1,26299 +neg,NEG-C008083,COc1cc(C[C@@H](CO)[C@H](CO)Cc2ccc(O)c(OC)c2)ccc1O,val,8,1,1,297385 +neg,NEG-C008096,COc1cc(Cl)cc(C(=O)NCCc2nnc(-c3ccccc3)o2)c1,val,5,1,1,203296 +neg,NEG-C008099,COc1cc(Cl)ccc1C(=O)N1C[C@H]2CC(NC(=O)c3ccccc3)[C@@H]1C2,val,5,1,1,310121 +neg,NEG-C008106,COc1cc(F)ccc1-c1cc(Nc2cc(CS(C)(=N)=O)ccn2)ncc1F,val,5,1,1,245130 +neg,NEG-C008113,COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(-c2c[nH]c3ccccc23)n1,val,3,1,1,403160 +neg,NEG-C008114,COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1,val,5,1,1,404072 +neg,NEG-C008135,COc1cc(NC(=O)CSc2cn[nH]n2)cc(OC)c1OC,val,8,1,1,46136 +neg,NEG-C008137,COc1cc(NC(=O)Cc2cccs2)cc(-n2cnnn2)c1,val,8,1,1,59750 +neg,NEG-C008141,COc1cc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCC3)cc(OC)c1OC,val,8,1,1,474210 +neg,NEG-C008147,COc1cc(NC(=O)N2C[C@H]3C[C@@H]2CC3NS(=O)(=O)c2ccccc2)cc(OC)c1,val,8,1,1,320263 +neg,NEG-C008157,COc1cc(NC(=O)[C@H]2CCCC(=O)N2)ccc1OC(C)C,val,8,1,1,148549 +neg,NEG-C008158,COc1cc(NC(=O)c2cc(=O)c(OCc3ccccc3)co2)cc(OC)c1OC,val,8,1,1,545068 +neg,NEG-C008159,COc1cc(NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)cc(OC)c1,val,5,1,1,241122 +neg,NEG-C008161,COc1cc(NC(=O)c2cccc3ccccc23)ccc1N1CCCCC1=O,val,4,1,1,350945 +neg,NEG-C008163,COc1cc(NC(=O)c2n[nH]c3ccccc23)cc(OC)c1OC,val,8,1,1,168152 +neg,NEG-C008171,COc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC,val,8,1,1,262996 +neg,NEG-C008177,COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1,val,22,1,2,505710 +neg,NEG-C008185,COc1cc(Nc2ccc(NC(=O)CC(C)C)cc2)nc(C)n1,val,5,1,1,187888 +neg,NEG-C008198,COc1cc(O)c(C(=O)O)c(-c2cc(O)c(O)cc2C)c1,val,5,1,1,88906 +neg,NEG-C008202,COc1cc(O)c(C(=O)c2ccccc2)c(O)c1,val,8,1,1,58467 +neg,NEG-C008225,COc1cc(O)c2c(=O)c(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(-c3ccc(O)cc3)oc2c1OC(C)=O,val,8,1,1,365922 +neg,NEG-C008230,COc1cc(O)c2c(=O)c3c(C)cc(O)cc3oc2c1,val,8,1,1,84685 +neg,NEG-C008236,COc1cc(O)c2c(=O)cc(-c3ccc(OC)c(-c4c(O)cc(O)c5c(=O)cc(-c6ccc(O)cc6)oc45)c3)oc2c1,val,8,1,1,410047 +neg,NEG-C008242,COc1cc(O)c2c(c1)C(O)C(C)OC2=O,val,5,1,1,447902 +neg,NEG-C008244,COc1cc(O)c2c(c1)C1=CC(O)C(O)CC1(C)OC2=O,val,4,1,1,513519 +neg,NEG-C008245,COc1cc(O)c2c(c1)C1=C[C@H](O)[C@@H](O)C[C@]1(C)OC2=O,val,5,1,1,513529 +neg,NEG-C008246,COc1cc(O)c2c(c1)CCC[C@@H](O)[C@H](O)C(=O)/C=C\C[C@H](C)OC2=O,val,5,1,1,266384 +neg,NEG-C008247,COc1cc(O)c2c(c1)OC(c1ccc(OC)c(O)c1)CC2=O,val,1,1,1,467275 +neg,NEG-C008251,COc1cc(O)c2c(c1)O[C@H](c1ccc(O)cc1)CC2=O,val,5,1,1,122031 +neg,NEG-C008275,COc1cc(O)ccc1/C=C/C(=O)c1ccc(O)cc1,val,8,1,1,121871 +neg,NEG-C008284,COc1cc(OC)c(NC(=O)C2CCCN(C(=O)c3cc(C)cc(C)c3)C2)cc1Cl,val,5,1,1,356614 +neg,NEG-C008288,COc1cc(OC)c(OC)cc1/C=N/NC(=O)c1ccc(=O)n(C)c1,val,8,1,1,176546 +neg,NEG-C008291,COc1cc(OC)c2c(=O)cc(-c3ccc(O)c(O)c3)oc2c1,val,8,1,1,160585 +neg,NEG-C008306,COc1cc(OC)cc(C(=O)NCC2CC(=O)N(c3ccc(F)cc3)C2)c1,val,8,1,1,482625 +neg,NEG-C008309,COc1cc(OC)cc(C(=O)NCCOc2ccc(-c3cccs3)nn2)c1,val,3,1,1,249618 +neg,NEG-C008314,COc1cc(OC)cc(C(=O)Nc2ccc(-c3ccc(N4CCN(C)CC4)nn3)cc2)c1,val,4,1,1,368322 +neg,NEG-C008318,COc1cc(OC)cc(C(=O)Nc2ccc3c(c2)COC3=O)c1,val,8,1,1,466302 +neg,NEG-C008325,COc1cc(OC)cc(C(C)C(=O)c2ccc(O)cc2O)c1,val,8,1,1,173602 +neg,NEG-C008331,COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(O)c(C(C)=O)c(C)cc2c1,val,8,1,1,294283 +neg,NEG-C008334,COc1cc(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1,val,4,1,1,552379 +neg,NEG-C008337,COc1cc(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c2c(O)c3c(=O)cc(C)oc3cc2c1,val,8,1,1,394879 +neg,NEG-C008341,COc1cc(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c2c(O)c3c(=O)cc(C)oc3cc2c1,val,4,1,1,419042 +neg,NEG-C008349,COc1cc(S(=O)(=O)Nc2nccs2)c(OC)cc1Cl,val,8,1,1,447741 +neg,NEG-C008373,COc1cc([N+](=O)[O-])ccc1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCC(=O)N1,val,5,1,1,360310 +neg,NEG-C008377,COc1cc2[nH]cc(C(=O)c3ccccc3)c(=O)c2cc1OC,val,8,1,1,527630 +neg,NEG-C008387,COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1O,val,8,1,1,81916 +neg,NEG-C008391,COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)ncnc2cc1OCCCN1CCOCC1,val,8,1,1,402680 +neg,NEG-C008410,COc1cc2c(cc1NC(=O)NCc1cnn(C)n1)NC(=O)CC2,val,8,1,1,101364 +neg,NEG-C008415,COc1cc2c(cc1O)CC(O)(CO)C(CO)C2c1ccc(OC2OC(CO)C(O)C(O)C2O)c(OC)c1,val,5,1,1,551646 +neg,NEG-C008420,COc1cc2c(cc1OC)C(CC(=O)O)N(Cc1cn(C)nc1C)CC2,val,5,1,1,267245 +neg,NEG-C008424,COc1cc2c(cc1OC)C(c1ccc(F)cc1)N(C(=O)NC(C)C(=O)NCc1ccccn1)CC2,val,5,1,1,392609 +neg,NEG-C008432,COc1cc2c(cc1OC)CN(C(=O)N[C@@H](CC(C)C)C(=O)O)CC2,val,8,1,1,235034 +neg,NEG-C008434,COc1cc2c(cc1OC)CN(C(=O)c1c(Sc3c(Cl)cccc3Cl)cc(C(F)(F)F)[nH]c1=O)C2,val,8,1,1,347771 +neg,NEG-C008439,COc1cc2c(cc1OC)[C@@H](Cc1ccc(O)c(Oc3cc4c(cc3OC)CCN(C)[C@@H]4Cc3ccc(O)cc3)c1)N(C)CC2,val,12,1,2,555616 +neg,NEG-C008456,COc1cc2nc(N3CCN(C(=O)OCc4ccccc4)[C@H](C(=O)NC(C)(C)C)C3)nc(N)c2cc1OC,val,8,1,1,395393 +neg,NEG-C008458,COc1cc2nc(NC(=O)CN3C(=O)NC(C)(c4ccc(F)cc4)C3=O)[nH]c2cc1OC,val,8,1,1,308324 +neg,NEG-C008466,COc1cc2nccc(Oc3ccc(NC(=O)Nc4ccc(F)cc4F)c(F)c3)c2cc1OC,val,8,1,1,548438 +neg,NEG-C008468,COc1cc2ncn(CC(=O)N[C@H](C(=O)NCCc3ccc(O)cc3)C(C)C)c(=O)c2cc1OC,val,5,1,1,380137 +neg,NEG-C008469,COc1cc2ncn(CC(=O)N[C@H](C(=O)NCCc3ccccc3)C(C)C)c(=O)c2cc1OC,val,5,1,1,380086 +neg,NEG-C008471,COc1cc2ncnc(Nc3ccc(Cl)cc3F)c2cc1OC,val,5,1,1,515605 +neg,NEG-C008479,COc1cc2ncnc(Nc3ccc(Oc4ccccc4)cc3C)c2cc1OC,val,5,1,1,349927 +neg,NEG-C008499,COc1cc2oc3cc(O)c(OC)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C,val,5,1,1,550541 +neg,NEG-C008507,COc1ccc(-c2c(-c3ccc(O)cc3O)n[nH]c2C)cc1,val,8,1,1,164736 +neg,NEG-C008520,COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1,val,5,1,1,351674 +neg,NEG-C008530,COc1ccc(-c2cc(=O)c3c(O)cc(OC4OC(C(=O)O)C(O)C(O)C4O)cc3o2)cc1O,val,5,1,1,544878 +neg,NEG-C008532,COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](COC(C)=O)[C@@H](O)[C@@H](O)[C@H]4O)c(O)c3o2)cc1,val,8,1,1,406386 +neg,NEG-C008534,COc1ccc(-c2cc(=O)c3ccc(O)cc3o2)cc1,val,8,1,1,117897 +neg,NEG-C008546,COc1ccc(-c2cc3nc4c(c(=O)n3[nH]2)CCN(C(=O)NCC2CCCO2)C4)cc1,val,8,1,1,340151 +neg,NEG-C008561,COc1ccc(-c2ccc(=O)n(CCNS(=O)(=O)c3cc(C)c(OC)c(C)c3C)n2)cc1,val,5,1,1,356983 +neg,NEG-C008599,COc1ccc(-c2nc(CC(=O)N[C@@H](CC(C)C)C(=O)O)cs2)cc1OC,val,8,1,1,264522 +neg,NEG-C008602,COc1ccc(-c2nc(CCNC(=O)c3cccc(S(C)(=O)=O)c3)co2)cc1,val,3,1,1,282693 +neg,NEG-C008609,COc1ccc(-c2nc3ccc(C4=NNC(=O)CC4C)cc3[nH]2)cc1,val,13,1,1,246973 +neg,NEG-C008610,COc1ccc(-c2nc3ccc(NC(C)=O)cc3o2)cc1OC,val,8,1,1,466786 +neg,NEG-C008612,COc1ccc(-c2ncc(C(=O)O)s2)cc1,val,5,1,1,21342 +neg,NEG-C008629,COc1ccc(-c2oc3c(CCC(C)(C)O)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c(=O)c2O)cc1,val,3,1,1,394680 +neg,NEG-C008641,COc1ccc(-n2nc(C(=O)O)cc2C)cc1,val,5,1,1,24297 +neg,NEG-C008642,COc1ccc(-n2nc(N3CCCC(C(=O)NCc4cccc(OC)c4)C3)ccc2=O)cc1,val,4,1,1,379000 +neg,NEG-C008645,COc1ccc(-n2nnnc2-c2cn[nH]c2C(F)(F)F)cc1,val,8,1,1,35165 +neg,NEG-C008651,COc1ccc(/C=C/C(=O)OCC(O)COC(=O)/C=C/c2ccc(O)cc2)cc1,val,5,1,1,489997 +neg,NEG-C008653,COc1ccc(/C=C/C(=O)O[C@@H]2[C@@H](O)[C@@H](O)[C@H](O[C@@H]3C=C(CO)[C@H]4[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)OC=C[C@H]43)O[C@H]2C)cc1O,val,5,1,1,409427 +neg,NEG-C008654,COc1ccc(/C=C/C(=O)O[C@@H]2[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](O[C@H]3[C@@H]4C=CO[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4[C@@]4(CO)O[C@@H]34)O[C@H]2C)cc1O,val,8,1,1,555282 +neg,NEG-C008655,COc1ccc(/C=C/C(=O)O[C@@H]2[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O[C@@H]4OC[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@@H](O)[C@H]3O)[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(C(=O)O)[C@@H]6CC[C@@]5(C)[C@]3(CO)CC4)O[C@@H]2C)cc1,val,3,1,1,431139 +neg,NEG-C008657,COc1ccc(/C=C/C(=O)O[C@H]2[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)cc1O,val,5,1,1,380406 +neg,NEG-C008670,COc1ccc(/C=N/NC(=O)c2cc(-c3ccccc3)n[nH]2)cc1,val,8,1,1,204616 +neg,NEG-C008693,COc1ccc(C(=O)N(C2CCCC2)C2(C(=O)NCc3ccccc3)CCN(C(C)=O)CC2)cc1,val,5,1,1,400075 +neg,NEG-C008698,COc1ccc(C(=O)N2CCc3cc(S(=O)(=O)NC4CCCC4)ccc32)c(OC)c1,val,5,1,1,340993 +neg,NEG-C008708,COc1ccc(C(=O)NC2CCC(C(=O)O)CC2)cc1-n1cnnn1,val,8,1,1,140326 +neg,NEG-C008710,COc1ccc(C(=O)NCC(=O)NC(CCSC)C(=O)O)cc1,val,5,1,1,106229 +neg,NEG-C008712,COc1ccc(C(=O)NCC(=O)Nc2ccc(-n3cnc4ccccc43)cc2)cc1OC,val,8,1,1,363997 +neg,NEG-C008724,COc1ccc(C(=O)NCCn2ccnc2-c2cccnc2)cc1,val,7,1,1,473067 +neg,NEG-C008730,COc1ccc(C(=O)NNC(=O)CSc2nnc(C3CCCCC3)n2C)cc1,val,8,1,1,267754 +neg,NEG-C008737,COc1ccc(C(=O)Nc2nccnc2C(=O)NCc2ccc(Br)cc2)cc1,val,4,1,1,276032 +neg,NEG-C008739,COc1ccc(C(=O)Nc2sc3c(c2C(N)=O)CCCC3)cc1OC,val,5,1,1,217963 +neg,NEG-C008745,COc1ccc(C(=O)O)c(S(=O)(=O)NCC2CC(N(C)C)C2)c1,val,8,1,1,514699 +neg,NEG-C008747,COc1ccc(C(=O)O)cc1NS(=O)(=O)c1ccc(Cl)s1,val,8,1,1,21688 +neg,NEG-C008774,COc1ccc(C(CNC(=O)COc2cccc(C)c2)c2c[nH]c3ccccc23)cc1,val,5,1,1,385078 +neg,NEG-C008784,COc1ccc(C(CNC(=O)c2cccs2)c2c[nH]c3ccccc23)cc1,val,5,1,1,331570 +neg,NEG-C008831,COc1ccc(C2C(C(=O)NCc3nnnn3-c3ccccc3)CCC(=O)N2C)cc1,val,8,1,1,338520 +neg,NEG-C008841,COc1ccc(C2C3=C(CCCC3=O)Nc3c(C(=O)Nc4ccc(F)cc4)cnn32)cc1,val,5,1,1,362938 +neg,NEG-C008847,COc1ccc(C2CC(c3c(O)cc(C)oc3=O)=Nc3c(C(=O)Nc4ccccc4)cnn32)cc1,val,8,1,1,495547 +neg,NEG-C008848,COc1ccc(C2CC(c3cccc(NS(C)(=O)=O)c3)=NN2C(=O)C2CCCCC2)cc1,val,6,1,1,369396 +neg,NEG-C008854,COc1ccc(C2COc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3C2)c(O)c1OC,val,13,1,1,358097 +neg,NEG-C008857,COc1ccc(C2Nc3ccccc3NC3=C2C(=O)NC3)cc1,val,8,1,1,206885 +neg,NEG-C008864,COc1ccc(CC(=O)N/N=C/c2c(C)nn(-c3ccccc3)c2Cl)cc1OC,val,5,1,1,310288 +neg,NEG-C008866,COc1ccc(CC(=O)NC(/N=C(\NC#N)Nc2cccc3ncccc23)C(C)(C)C)cc1OC,val,5,1,1,387334 +neg,NEG-C008876,COc1ccc(CC(=O)Nc2cc(N3CCCS3(=O)=O)ccc2C)cc1OC,val,4,1,1,292762 +neg,NEG-C008880,COc1ccc(CC(=O)Nc2cccc(C(=O)NCc3ccco3)c2)cc1,val,8,1,1,308746 +neg,NEG-C008881,COc1ccc(CC(=O)Nc2cccc3ccccc23)cc1OC,val,5,1,1,280852 +neg,NEG-C008917,COc1ccc(CCNC(=O)[C@H](Cc2ccccc2)n2cnnn2)cc1,val,2,1,1,257228 +neg,NEG-C008919,COc1ccc(CCNC(=O)[C@H](NC(=O)c2cc3ccccc3[nH]2)C(C)C)cc1,val,5,1,1,547536 +neg,NEG-C008923,COc1ccc(CCNc2cnc3ccccc3n2)cc1OC,val,2,1,1,473800 +neg,NEG-C008925,COc1ccc(CCNc2ncc3c(=O)n(-c4cccc(F)c4)c(=O)[nH]c3n2)cc1OC,val,8,1,1,331283 +neg,NEG-C008926,COc1ccc(CCNc2ncnc3sccc23)cc1OC,val,5,1,1,517396 +neg,NEG-C008930,COc1ccc(CCS(=O)(=O)NCC2(O)CCOCC2)cc1,val,8,1,1,113362 +neg,NEG-C008932,COc1ccc(CCS(=O)(=O)NCCc2ccc(-c3ccnn3C)cc2)cc1,val,8,1,1,320005 +neg,NEG-C008944,COc1ccc(CN(c2nccs2)S(=O)(=O)c2ccc3[nH]c(=O)oc3c2)c(OC)c1,val,8,1,1,243828 +neg,NEG-C008945,COc1ccc(CN(c2ncns2)S(=O)(=O)c2ccc(F)c(C#N)c2)c(OC)c1,val,8,1,1,201919 +neg,NEG-C008947,COc1ccc(CN2CCCC(c3nc4ccccc4[nH]3)C2)cc1,val,4,1,1,289276 +neg,NEG-C008950,COc1ccc(CNC(=O)CSc2nnc(COc3ccccc3C)n2C)cc1,val,2,1,1,318502 +neg,NEG-C008951,COc1ccc(CNC(=O)Cn2nc(C(F)(F)F)cc2C)cc1,val,8,1,1,92540 +neg,NEG-C008969,COc1ccc(C[C@H](N)C(=O)N[C@H]2[C@@H](O)[C@H](n3cnc4c(N(C)C)ncnc43)O[C@@H]2CO)cc1,val,7,1,1,344824 +neg,NEG-C008977,COc1ccc(Cc2nnc(NC(=O)C3CCCO3)s2)cc1,val,5,1,1,96738 +neg,NEG-C008978,COc1ccc(Cl)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(NC(=O)C(C)(C)N)c2)c1,val,8,1,1,494915 +neg,NEG-C008979,COc1ccc(Cl)c(S(=O)(=O)NCC(C(=O)O)C(C)C)c1,val,8,1,1,48445 +neg,NEG-C008980,COc1ccc(Cl)c2sc(NC(=O)c3ccnn3C)nc12,val,8,1,1,36583 +neg,NEG-C008995,COc1ccc(Cl)cc1NC(=O)CC1SC(=NC(C)C)N(C(C)C)C1=O,val,2,1,1,230157 +neg,NEG-C009000,COc1ccc(Cl)cc1NC(=O)N1CCCC(c2nnc(Cc3ccc(F)cc3)o2)C1,val,8,1,1,333309 +neg,NEG-C009006,COc1ccc(Cl)cc1NS(=O)(=O)N1CCOCC1,val,5,1,1,16185 +neg,NEG-C009008,COc1ccc(Cl)cc1NS(=O)(=O)c1cc(-c2c(C)noc2NC(C)=O)ccc1OC,val,8,1,1,281471 +neg,NEG-C009015,COc1ccc(Cn2c(=O)n(C)c(=O)c3c(Nc4ccccc4)[nH]nc32)cc1,val,8,1,1,280636 +neg,NEG-C009020,COc1ccc(F)c2[nH]c(C(=O)NC3CCN(C(=O)c4cc(Cl)c[nH]4)CC3)cc12,val,8,1,1,281302 +neg,NEG-C009027,COc1ccc(F)cc1S(=O)(=O)NCC1(O)CCCC1,val,8,1,1,48663 +neg,NEG-C009054,COc1ccc(NC(=O)C(CCSC)NC(=O)c2ccc(C)cc2)cc1,val,8,1,1,292535 +neg,NEG-C009059,COc1ccc(NC(=O)C(c2ccccc2)n2cccc2)cn1,val,8,1,1,206918 +neg,NEG-C009072,COc1ccc(NC(=O)CCNc2cnc3cnccn23)c(C)c1,val,8,1,1,177379 +neg,NEG-C009073,COc1ccc(NC(=O)CCc2c[nH]c3ccccc23)cc1-n1cnnn1,val,5,1,1,247553 +neg,NEG-C009094,COc1ccc(NC(=O)N2CCCC2c2nc(-c3ccc(F)cc3F)no2)cc1F,val,8,1,1,276429 +neg,NEG-C009096,COc1ccc(NC(=O)N2CCN(c3ccncc3Cl)CC2)cc1F,val,8,1,1,170107 +neg,NEG-C009100,COc1ccc(NC(=O)NCC#CCN2CCCCC2)cc1,val,4,1,1,470339 +neg,NEG-C009103,COc1ccc(NC(=O)NCC2(O)CCOCC2)c(OC)c1,val,5,1,1,110781 +neg,NEG-C009105,COc1ccc(NC(=O)NCC2CCCO2)c(C)n1,val,3,1,1,50115 +neg,NEG-C009109,COc1ccc(NC(=O)Nc2ccc(F)cc2F)cc1-c1c(Br)cnn1C,val,8,1,1,527296 +neg,NEG-C009111,COc1ccc(NC(=O)Nc2ccc3c(c2)CCN3C(C)=O)cc1,val,5,1,1,213729 +neg,NEG-C009128,COc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3)c2)cc1,val,8,1,1,306369 +neg,NEG-C009129,COc1ccc(NC(=O)c2ccc(NC3=C(C)C(=O)CC3)c(Cl)c2)cc1,val,5,1,1,279170 +neg,NEG-C009130,COc1ccc(NC(=O)c2ccc3nccn3n2)cc1Cl,val,5,1,1,56284 +neg,NEG-C009132,COc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N1CCCCC1=O,val,8,1,1,279579 +neg,NEG-C009134,COc1ccc(NC(=O)c2ccco2)cc1NC(=O)CSc1ccc(Cl)cc1,val,5,1,1,537387 +neg,NEG-C009137,COc1ccc(NC(=S)N2CCN(c3ccccc3)CC2)cc1,val,8,1,1,221793 +neg,NEG-C009152,COc1ccc(NS(=O)(=O)c2cc(-c3nc(C)c(C(=O)N4CCCC4)s3)n(C)c2)c(OC)c1,val,8,1,1,341266 +neg,NEG-C009161,COc1ccc(Nc2c(-c3ccccc3O)nc3cnc(Br)cn23)cc1OC,val,8,1,1,276036 +neg,NEG-C009175,COc1ccc(O)c(C(=O)O)c1,val,5,1,1,438592 +neg,NEG-C009186,COc1ccc(OC)c(C(=O)N2CCc3c(cccc3C(=O)O)C2)c1,val,8,1,1,251007 +neg,NEG-C009188,COc1ccc(OC)c(C2C(=C(O)c3c(C)nc4c(C)cccn34)C(=O)C(=O)N2CCCN(C)C)c1,val,4,1,1,394661 +neg,NEG-C009189,COc1ccc(OC)c(C2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)c1,val,4,1,1,373659 +neg,NEG-C009194,COc1ccc(OC)c(NC(=O)Cn2c(=O)n(-c3ccc(C)cc3)c3ncccc32)c1,val,5,1,1,491897 +neg,NEG-C009197,COc1ccc(OC)c(NC(=O)c2ccc3c(c2)C(=O)N(c2ccc(Cl)cc2)C3=O)c1,val,4,1,1,491483 +neg,NEG-C009199,COc1ccc(OC)c(NS(=O)(=O)c2ccc(Br)s2)c1,val,5,1,1,23457 +neg,NEG-C009203,COc1ccc(OC)c(Nc2nc(=O)c(C(C)(C)C)n[nH]2)c1,val,8,1,1,106658 +neg,NEG-C009207,COc1ccc(OC)c(S(=O)(=O)NCC2CC(=O)N(c3ccccc3)C2)c1,val,8,1,1,259363 +neg,NEG-C009214,COc1ccc(OC)c2[nH]c(SCc3csc(NC(C)=O)n3)nc12,val,8,1,1,94327 +neg,NEG-C009219,COc1ccc(OCC(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)cc1,val,5,1,1,282683 +neg,NEG-C009226,COc1ccc(OCC(=O)Nc2ccc3c(=O)c4cccc(Cl)c4oc3c2)cc1,val,8,1,1,544340 +neg,NEG-C009227,COc1ccc(OCC(=O)Nc2nc3c(s2)CC(C)CC3)cc1,val,3,1,1,180100 +neg,NEG-C009233,COc1ccc(Oc2cc(NCCC(F)(F)F)c3ncc(-c4ccc(C(=O)NC5CC5)c(C)c4)n3n2)c(F)c1F,val,8,1,1,551966 +neg,NEG-C009239,COc1ccc(S(=O)(=O)C(CNC(=O)COc2ccccc2F)c2cccs2)cc1,val,5,1,1,308401 +neg,NEG-C009241,COc1ccc(S(=O)(=O)CCc2nnc(NC(=O)c3ccc(OC)c(OC)c3)s2)cc1,val,8,1,1,482942 +neg,NEG-C009249,COc1ccc(S(=O)(=O)N2CCCN(CC(=O)O)CC2)cc1C,val,8,1,1,514725 +neg,NEG-C009255,COc1ccc(S(=O)(=O)NC(C)(C)CC(=O)O)cc1C(N)=O,val,8,1,1,508229 +neg,NEG-C009273,COc1ccc(S(=O)(=O)NNC(=O)c2ccccc2C)cc1,val,5,1,1,93792 +neg,NEG-C009278,COc1ccc(S(=O)(=O)Nc2cc(-c3c(O)ccc4ccccc34)c(O)c3ccccc23)cc1,val,5,1,1,496617 +neg,NEG-C009279,COc1ccc(S(=O)(=O)Nc2cc(-c3cn4ccc(C)cc4n3)ccc2C)cc1OC,val,8,1,1,352461 +neg,NEG-C009284,COc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1[N+](=O)[O-],val,8,1,1,36377 +neg,NEG-C009288,COc1ccc(S(=O)(=O)Nc2ccc(Cl)c(N3CCCS3(=O)=O)c2)cc1C,val,8,1,1,174104 +neg,NEG-C009292,COc1ccc(S(=O)(=O)Nc2ccccc2/C=C/c2ccncc2)cc1,val,5,1,1,277982 +neg,NEG-C009295,COc1ccc(S(=O)(=O)Nc2ccncc2)c2ccccc12,val,8,1,1,121114 +neg,NEG-C009296,COc1ccc(S(=O)(=O)Nc2nnc(C(C)C)s2)cc1,val,8,1,1,27809 +neg,NEG-C009312,COc1ccc([C@@]2(O)c3c(ccc(CC=C(C)C)c3O)NC(=O)[C@@H]2OC)cc1,val,5,1,1,340433 +neg,NEG-C009313,COc1ccc([C@@]23Oc4cc(OC)cc(OC)c4[C@]2(O)[C@H](O)[C@H](C(=O)O)[C@H]3c2ccccc2)cc1,val,8,1,1,496801 +neg,NEG-C009314,COc1ccc([C@H](CC(=O)O)N2CCN(CCCc3ccc4c(n3)NCCC4)C2=O)cn1,val,5,1,1,358981 +neg,NEG-C009319,COc1ccc2[nH]c(C(=O)Nc3ccccc3Cl)cc2c1,val,5,1,1,118448 +neg,NEG-C009323,COc1ccc2[nH]c(C)c(C(=O)O)c2c1,val,5,1,1,11962 +neg,NEG-C009326,COc1ccc2[nH]cc(C(=O)O)c2c1,val,5,1,1,9791 +neg,NEG-C009330,COc1ccc2[nH]cc(CC(=O)N3CC[C@H]4[C@@H](C3)NC(=O)N4C)c2c1,val,5,1,1,225689 +neg,NEG-C009331,COc1ccc2[nH]cc(CC(=O)NC3CCN(c4nccs4)CC3)c2c1,val,5,1,1,260146 +neg,NEG-C009345,COc1ccc2[nH]cc(CCNC(=O)c3cc(=O)cco3)c2c1,val,5,1,1,466726 +neg,NEG-C009347,COc1ccc2[nH]cc(CCNC(=O)c3cccc(NC(=O)c4nnc(CC(C)C)s4)c3)c2c1,val,8,1,1,378392 +neg,NEG-C009348,COc1ccc2[nH]cc(CCNC(=O)c3cn(CC(C)C)c(=O)c4ccccc34)c2c1,val,7,1,1,378134 +neg,NEG-C009350,COc1ccc2[nH]cc(CCNC(=O)c3sc(NC(=O)CCC(=O)O)nc3C)c2c1,val,8,1,1,287950 +neg,NEG-C009360,COc1ccc2c(C)c(CCC(=O)NC(C(=O)O)c3ccccc3)c(=O)oc2c1,val,8,1,1,333232 +neg,NEG-C009367,COc1ccc2c(NC3CCCN(c4cc(C)nn4C)C3)ncnc2c1F,val,5,1,1,261641 +neg,NEG-C009372,COc1ccc2c(c1)/C(=C/c1cnc[nH]1)C(=O)N2,val,5,1,1,37164 +neg,NEG-C009384,COc1ccc2c(c1)OCCN(C(=O)c1csc(NC(C)=O)n1)C2,val,8,1,1,131338 +neg,NEG-C009397,COc1ccc2c(ccn2CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c1,val,5,1,1,332875 +neg,NEG-C009401,COc1ccc2cc(-c3cc(-c4cc(Cl)cc(Cl)c4)nn3[C@@H](C)c3ccc(C(=O)NCCC(=O)O)cc3)ccc2c1,val,8,1,1,410163 +neg,NEG-C009412,COc1ccc2cc(C(C)C(=O)Oc3ccc(C(N)=S)cc3)ccc2c1,val,5,1,1,541572 +neg,NEG-C009422,COc1ccc2nc(-c3ccc(Cl)c(NC(=O)c4cccs4)c3)cn2n1,val,3,1,1,198867 +neg,NEG-C009429,COc1ccc2nc(NC(=O)Nc3cccc(C)c3)sc2c1,val,8,1,1,124039 +neg,NEG-C009438,COc1ccc2nc3cc(Cl)ccc3c(Nc3ccc(O)c(CN4CCN(C)CC4)c3)c2c1,val,4,1,1,385612 +neg,NEG-C009439,COc1ccc2ncc(Cl)c(NCC(C)(C)C(N)=O)c2c1,val,5,1,1,98233 +neg,NEG-C009442,COc1ccc2nccc(C(=O)NCC3CCOCC3)c2c1,val,8,1,1,179911 +neg,NEG-C009445,COc1ccc2nccc(C(=O)Nc3cccc(OC(F)F)c3)c2c1,val,8,1,1,199949 +neg,NEG-C009447,COc1ccc2nnc(CNC(=O)c3ccc4ncccc4c3)n2n1,val,5,1,1,160374 +neg,NEG-C009452,COc1cccc(-c2c[nH]cc2C(=O)O)c1,val,4,1,1,23130 +neg,NEG-C009457,COc1cccc(-c2cc(C(=O)Nc3cnn(CC(N)=O)c3)[nH]n2)c1,val,8,1,1,128942 +neg,NEG-C009460,COc1cccc(-c2cc(NC(=O)c3cccc(-n4cccn4)n3)n(C)n2)c1,val,5,1,1,278530 +neg,NEG-C009468,COc1cccc(-c2nc(C)c(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)s2)c1,val,5,1,1,541674 +neg,NEG-C009471,COc1cccc(-c2nc(CC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)cs2)c1,val,8,1,1,350056 +neg,NEG-C009476,COc1cccc(-c2noc(N3CCC[C@H]3C(=O)O)n2)c1,val,8,1,1,64223 +neg,NEG-C009477,COc1cccc(-n2c(SCC(=O)O)nnc2-c2ccccn2)c1,val,5,1,1,121579 +neg,NEG-C009481,COc1cccc(/C=N/NS(=O)(=O)c2ccccc2)c1OCc1cccc(Cl)c1,val,4,1,1,306359 +neg,NEG-C009496,COc1cccc(C(=O)NCCCNC(=O)c2ccncc2)c1,val,8,1,1,175665 +neg,NEG-C009504,COc1cccc(C(=O)N[C@H]2C[C@@](N)(C(=O)O)[C@@H]3[C@@H](C(=O)O)[C@@H]32)c1,val,8,1,1,135285 +neg,NEG-C009505,COc1cccc(C(=O)Nc2c3c(nn2-c2cc(C)cc(C)c2)CSC3)c1OC,val,2,1,1,336188 +neg,NEG-C009515,COc1cccc(C(C)(C)c2oc3cc(Br)ccc3c2C(=O)O)c1,val,8,1,1,242447 +neg,NEG-C009517,COc1cccc(C(CC(=O)O)NC(=O)c2ncoc2C)c1,val,8,1,1,457322 +neg,NEG-C009522,COc1cccc(C(CNS(=O)(=O)c2cccc3ccccc23)N2CCOCC2)c1,val,5,1,1,547349 +neg,NEG-C009523,COc1cccc(C)c1C(=O)O[C@@H]1C[C@H](O[C@H]2[C@H](O)C[C@H](O[C@@H]3CCC[C@H]4[C@H]3C=C[C@@H]3CCCC/C=C/[C@H]5C=C(C(=O)O)[C@@H](C)C[C@@]56OC(=O)C(=C6O)OC(=O)[C@@]34C)O[C@@H]2C)O[C@H](C)[C@H]1O,val,6,1,1,424949 +neg,NEG-C009526,COc1cccc(C2(NC(=O)CCn3c(=O)[nH]c(=O)c4ccccc43)CC2)c1,val,8,1,1,311273 +neg,NEG-C009528,COc1cccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2CC2CCCO2)c1,val,8,1,1,486964 +neg,NEG-C009533,COc1cccc(C=NNC(=O)c2c(C)nc3sccn23)c1,val,4,1,1,88301 +neg,NEG-C009536,COc1cccc(CC(=O)NC2CCC(C(=O)O)CC2)c1,val,8,1,1,147311 +neg,NEG-C009539,COc1cccc(CC(NS(=O)(=O)c2ccoc2)C(=O)O)c1,val,8,1,1,65005 +neg,NEG-C009541,COc1cccc(CC2CCCN2C(=O)c2cncc(C(=O)O)c2)c1,val,8,1,1,252921 +neg,NEG-C009545,COc1cccc(CCC(=O)NC2CCC(=O)NC2=O)c1,val,5,1,1,99506 +neg,NEG-C009553,COc1cccc(CN(C)C(=O)c2ccc(C(=O)O)cn2)c1,val,8,1,1,127477 +neg,NEG-C009555,COc1cccc(CNC(=O)C2(C)CCCN(C(=O)Nc3cc(OC)cc(OC)c3)C2)c1,val,8,1,1,371075 +neg,NEG-C009559,COc1cccc(CNC(=O)CCNc2cnc3cnccn23)c1,val,5,1,1,177357 +neg,NEG-C009576,COc1cccc(N2CCN(C(=S)NC3CCCC3)CC2)c1,val,9,1,1,194798 +neg,NEG-C009578,COc1cccc(N2CCN(S(=O)(=O)c3cc(-c4cc(C(F)(F)F)[nH]n4)sc3C)CC2)c1,val,4,1,1,284286 +neg,NEG-C009587,COc1cccc(NC(=O)CSc2nc(=O)cc(N)[nH]2)c1,val,8,1,1,451535 +neg,NEG-C009588,COc1cccc(NC(=O)N(Cc2nnc3n2CCCCC3)c2ccc(OC)c(OC)c2)c1,val,2,1,1,369708 +neg,NEG-C009590,COc1cccc(NC(=O)N2CCC3CN(c4ccc(C(F)(F)F)cn4)CC32)c1OC,val,4,1,1,315275 +neg,NEG-C009632,COc1cccc([C@@H](Oc2ccc3c(cnn3-c3ccc(F)cc3)c2)[C@H](C)NC(=O)C(F)(F)F)c1,val,6,1,1,373920 +neg,NEG-C009638,COc1cccc2c(Nc3ccc(S(N)(=O)=O)cc3)cc(C(=O)N3CCSCC3)nc12,val,8,1,1,314031 +neg,NEG-C009646,COc1cccc2c1OCC(C(=O)O)C2,val,5,1,1,13777 +neg,NEG-C009667,COc1ccccc1-c1cc(Nc2cccc(CS(N)(=O)=O)c2)ncn1,val,5,1,1,211644 +neg,NEG-C009670,COc1ccccc1-c1ccc(C(=O)O)c(=O)[nH]1,val,8,1,1,506816 +neg,NEG-C009680,COc1ccccc1-c1nn(C)cc1C(=O)NC1CCC(C(=O)O)CC1,val,5,1,1,262400 +neg,NEG-C009681,COc1ccccc1-c1noc(-c2cc(-c3ccccc3)n[nH]2)n1,val,4,1,1,200585 +neg,NEG-C009690,COc1ccccc1/C=N/NC(=O)c1cccc(C(=O)N/N=C/c2ccccc2OC)n1,val,8,1,1,350250 +neg,NEG-C009692,COc1ccccc1C(=O)N1CCCC2(C1)Nc1cccnc1N=C2NCc1ccccc1,val,8,1,1,385957 +neg,NEG-C009704,COc1ccccc1C1(C(=O)NCCC(O)c2ccc3c(c2)OCO3)CCOCC1,val,4,1,1,357341 +neg,NEG-C009710,COc1ccccc1CC(=O)N1CCc2c(nc3cc(-c4ccccc4Cl)[nH]n3c2=O)C1,val,6,1,1,548592 +neg,NEG-C009712,COc1ccccc1CC(C)CC(=O)N1CCN(c2nnc(C)c(C)c2C(N)=O)CC1,val,5,1,1,359760 +neg,NEG-C009720,COc1ccccc1CN(CC1CCCO1)C(=O)c1cccc2[nH]c(=O)oc12,val,7,1,1,313312 +neg,NEG-C009727,COc1ccccc1CNC(=O)NC1CC(=O)N(c2cccc(F)c2)C1,val,5,1,1,251951 +neg,NEG-C009732,COc1ccccc1CNc1nc2ccccc2nc1NS(=O)(=O)c1cccs1,val,6,1,1,278352 +neg,NEG-C009739,COc1ccccc1N1CCC(NC(=O)CN2C(=O)NC(C)(C)C2=O)CC1,val,8,1,1,269343 +neg,NEG-C009749,COc1ccccc1NC(=O)N1CCC(COc2ccc3nnc(C(F)(F)F)n3n2)C1,val,4,1,1,248681 +neg,NEG-C009773,COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCO,val,28,1,1,392851 +neg,NEG-C009777,COc1ccccc1Oc1ccc(S(=O)(=O)NCc2ccc(C(=O)O)cc2)cc1,val,8,1,1,307700 +neg,NEG-C009782,COc1ccccc1S(=O)(=O)N[C@H](CO)C(=O)O,val,8,1,1,4164 +neg,NEG-C009783,COc1ccccc1S(=O)(=O)Nc1ccc2c(c1)CN(C)C(=O)N2,val,4,1,1,131380 +neg,NEG-C009785,COc1ccccc1[C@H](Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCOCC1,val,5,1,1,399089 +neg,NEG-C009791,COc1ccnc(N2CCN(C(C)C(=O)O)CC2)n1,val,5,1,1,31646 +neg,NEG-C009794,COc1ccncc1C(=O)NC(=O)Nc1ccc(-c2ccccc2)c(C(F)(F)F)c1,val,5,1,1,303407 +neg,NEG-C009811,COc1cnc(OC2CCN(c3ncnc4nc[nH]c34)CC2)nc1,val,5,1,1,97648 +neg,NEG-C009813,COc1cncc(S(=O)(=O)NCC2(C(=O)O)CCOCC2)c1,val,8,1,1,508237 +neg,NEG-C009820,COc1nc(-c2ccc3c(c2)OCO3)n(-c2ccc(NC(=O)CSc3ccccc3)cc2)n1,val,8,1,1,548558 +neg,NEG-C009826,COc1nc(Nc2cc(S(C)(=O)=O)ccc2N[C@@H](c2cccc3c2OC(F)(F)O3)c2ncccc2Cl)nc(N2CCNCC2)n1,val,8,1,1,398150 +neg,NEG-C009832,COc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCC(C(C)(C)O)CC4)cc(F)cc23)cc1NS(C)(=O)=O,val,5,1,1,400504 +neg,NEG-C009846,COc1ncc(Nc2ncc([C@@H](C)N3CCN(S(C)(=O)=O)CC3)cc2-c2nc(C)nc(N)n2)cc1F,val,6,1,1,342985 +neg,NEG-C009859,COc1ncnc(N(C)C)c1NC(=O)NC1(C)CCOC1,val,5,1,1,52312 +neg,NEG-C009863,COc1nn(C)cc1Nc1nccc(-c2c[nH]c3c(NC(=O)[C@@H](C)N4CCN(C)CC4)cccc23)n1,val,4,1,1,380952 +neg,NEG-C009868,CP(C)(=O)c1csc(C(=O)O)c1,val,5,1,1,434693 +neg,NEG-C009869,CS(=O)(=O)C1(CNC(=O)C2CCCC(F)(F)C2)CC1,val,8,1,1,506264 +neg,NEG-C009873,CS(=O)(=O)C1CCCN(C(=O)c2ccc3cc[nH]c3c2)C1,val,8,1,1,99197 +neg,NEG-C009882,CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1,val,26,1,1,401751 +neg,NEG-C009883,CS(=O)(=O)CCNS(=O)(=O)c1ccc(N2C(=O)CCC2=O)nc1,val,8,1,1,27951 +neg,NEG-C009899,CS(=O)(=O)N1CCC(C(=O)NCC(c2ccco2)c2ccco2)CC1,val,5,1,1,187302 +neg,NEG-C009910,CS(=O)(=O)N1CCCC(NC(=O)c2cccc(Cl)c2)C1,val,5,1,1,46530 +neg,NEG-C009923,CS(=O)(=O)N1CCN(c2ccccc2NC(=O)CSc2nc(-c3ccccc3)cs2)CC1,val,8,1,1,338242 +neg,NEG-C009926,CS(=O)(=O)N1C[C@@H]2COC[C@]2(C(=O)O)C1,val,8,1,1,436070 +neg,NEG-C009941,CS(=O)(=O)Nc1cc(C(=O)N2CCOCC23CC3)ccc1F,val,8,1,1,454529 +neg,NEG-C009942,CS(=O)(=O)Nc1cc2occ(NC=O)c(=O)c2cc1Oc1ccccc1,val,16,1,1,159841 +neg,NEG-C009946,CS(=O)(=O)Nc1ccc(C(=O)NCC2(O)CCC2)cc1,val,8,1,1,49012 +neg,NEG-C009947,CS(=O)(=O)Nc1ccc(C(=O)NCc2ccc(Cl)cc2Cl)cc1,val,8,1,1,86793 +neg,NEG-C009950,CS(=O)(=O)Nc1ccc(S(=O)(=O)N2CCCC2)c(F)c1,val,8,1,1,16274 +neg,NEG-C009954,CS(=O)(=O)Nc1ccc2oc3c(OC(F)F)ccc(C(=O)Nc4c(Cl)cncc4Cl)c3c2c1,val,8,1,1,273645 +neg,NEG-C009961,CS(=O)(=O)c1cc(C(=O)NCC(=O)N2CCCC2)cs1,val,8,1,1,29562 +neg,NEG-C009974,CS(=O)(=O)c1ccc(CNC(=O)C2(C(=O)O)CC=CCC2)s1,val,5,1,1,510440 +neg,NEG-C009975,CS(=O)(=O)c1ccc(F)c(C(=O)Nc2ccc(-c3nc(-c4ccccc4)n[nH]3)cc2)c1,val,8,1,1,544436 +neg,NEG-C009978,CS(=O)(=O)c1ccc(NC(=O)c2cc(C#N)c(Sc3c(Cl)cncc3Cl)s2)cc1,val,8,1,1,198137 +neg,NEG-C009994,CS(=O)(=O)c1ccnc(NC(=O)NCCC2CCC(F)(F)C2)c1,val,5,1,1,73056 +neg,NEG-C009996,CS(=O)(=O)c1csc(C(=O)N2CCC(NC(=O)c3ccccc3)CC2)c1,val,8,1,1,218010 +neg,NEG-C010005,CSC1=N[S@@+]([O-])c2ccccc2N1,val,16,1,1,438407 +neg,NEG-C010009,CSCC(C)C(=O)N1CCOCC1CC(=O)O,val,5,1,1,18922 +neg,NEG-C010019,CSCCC(CO)NC(=O)c1cc(-c2ccccn2)n[nH]1,val,13,1,1,72126 +neg,NEG-C010031,CSCCC(NS(=O)(=O)c1ccc(C(C)(C)C)cc1)C(=O)O,val,5,1,1,113332 +neg,NEG-C010032,CSCCC(NS(=O)(=O)c1ccc(C(C)C)cc1)C(=O)O,val,5,1,1,77634 +neg,NEG-C010033,CSCCC(NS(=O)(=O)c1ccc2[nH]c(=O)oc2c1)C(=O)O,val,8,1,1,26907 +neg,NEG-C010040,CSCC[C@@H](NC(=O)C1COc2ccccc2O1)C(=O)Nc1nc2ccccc2[nH]1,val,5,1,1,313990 +neg,NEG-C010054,CSCC[C@H](NC(=O)Cn1ccc2cc(OCc3ccccc3)ccc21)C(=O)O,val,8,1,1,545385 +neg,NEG-C010064,CSCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O,val,4,1,1,424464 +neg,NEG-C010065,CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O,val,5,1,1,395637 +neg,NEG-C010071,CSCC[C@H](NC(=O)c1ccc2ccn(Cc3ccccc3)c2c1)C(=O)O,val,5,1,1,313200 +neg,NEG-C010079,CSc1cc(C)nc(SC)c1NC(=O)CN1CCN(CCSc2nc3ccccc3[nH]2)CC1,val,5,1,1,493167 +neg,NEG-C010080,CSc1ccc(C(=O)/C=C/c2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1,val,5,1,1,338717 +neg,NEG-C010085,CSc1ccc(C(O)CNc2ncnc3ccsc23)cc1,val,5,1,1,91069 +neg,NEG-C010087,CSc1ccc(CNC(=O)C2CCCN(C(=O)c3ccccc3Cl)C2)cc1,val,1,1,1,487238 +neg,NEG-C010088,CSc1ccc(NC(=O)CCNc2cnc3cnccn23)cc1,val,8,1,1,132154 +neg,NEG-C010089,CSc1ccc(NC(=O)N2CCC3(C2)Nc2cccnc2N=C3NC2CCCC2)cc1,val,8,1,1,358029 +neg,NEG-C010098,CSc1ccccc1C(=O)NCC1CN(c2ccc3c(c2)OCO3)C(=O)O1,val,5,1,1,246746 +neg,NEG-C010103,CSc1n[nH]c(NCc2cccc(C)c2)n1,val,8,1,1,448139 +neg,NEG-C010113,CSc1nc(N)nc(SCC(=O)Nc2c(C)cccc2C)c1C#N,val,8,1,1,132235 +neg,NEG-C010116,CSc1nc(NNC(=S)NC(=O)c2ccccc2)c2c3c(sc2n1)CCCC3,val,5,1,1,533818 +neg,NEG-C010120,CSc1nc2cc(Oc3cccc(Cl)c3Cl)c(Cl)cc2[nH]1,val,10,1,1,80494 +neg,NEG-C010124,CSc1nc2ccc(S(=O)(=O)NCCOc3ccc(Cl)cc3)cc2s1,val,8,1,1,516226 +neg,NEG-C010136,CSc1ncccc1C(=O)NCC(C)(O)c1cccs1,val,8,1,1,66449 +neg,NEG-C010141,CSc1nnc(CNC(=O)COc2ccc(Cl)cc2Cl)n1-c1cccc(C)c1,val,8,1,1,478297 +neg,NEG-C010142,CSc1nnc(NC(=O)CSc2nc(C)cc(C)n2)s1,val,5,1,1,504500 +neg,NEG-C010146,CSc1nnc2c(n1)OC(C1CC=C(C)CC1C)Nc1ccccc1-2,val,8,1,1,260602 +neg,NEG-C010161,C[C@@H](C(=O)O)n1sc2ccccc2c1=O,val,8,1,1,9872 +neg,NEG-C010162,C[C@@H](C(N)=S)[C@](O)(Cn1cncn1)c1cc(F)ccc1F,val,8,1,1,41469 +neg,NEG-C010163,C[C@@H](C1CCCCC1)n1c(-c2cc3c(cc2Br)OCO3)nc2cc(C(=O)Nc3ccc(C#N)cc3)ccc21,val,7,1,1,405457 +neg,NEG-C010175,C[C@@H](NC(=O)Cn1cc(C2(O)CCOCC2)nn1)c1ccccc1,val,8,1,1,188372 +neg,NEG-C010190,C[C@@H](Nc1cc(NS(=O)(=O)N2CCC2)nc(SCc2cccc(F)c2F)n1)[C@@H](O)CO,val,8,1,1,226887 +neg,NEG-C010198,C[C@@H](O)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)O,val,6,1,1,544289 +neg,NEG-C010205,C[C@@H](O)c1nnc(C2CC(NC(=O)c3cc(-c4ccccc4)no3)C2)o1,val,5,1,1,211701 +neg,NEG-C010209,C[C@@H](Oc1ccc(CNC(=O)c2cccnc2Oc2ccc3c(c2)OCO3)c(F)c1)C(=O)O,val,8,1,1,348527 +neg,NEG-C010214,C[C@@H](c1ccc2[nH]c(=O)sc2c1)c1ccn(-c2ccc(OCCO)cn2)n1,val,5,1,1,478593 +neg,NEG-C010215,C[C@@H](c1ccccc1)N1C[C@@H](C(=O)O)CC1=O,val,8,1,1,44132 +neg,NEG-C010220,C[C@@H]1C(=O)O[C@H]2C[C@]34[C@@H]5OC(=O)[C@]3(O[C@@H]3OC(=O)[C@H](O)[C@@]34[C@H](C(C)(C)C)[C@H]5O)[C@]21O,val,4,1,1,293862 +neg,NEG-C010225,C[C@@H]1C(=O)c2c(O)c3c(c(C(CC(=O)O)c4ccccc4)c2O[C@@H]1C)OC(C)(C)C=C3,val,5,1,1,377837 +neg,NEG-C010230,C[C@@H]1CCC2C(C)(C)[C@H](O)CC[C@]2(C)[C@@]12Cc1c(O)cc3c(c1O2)CN([C@@H](CCC(=O)O)C(=O)O)C3=O,val,5,1,1,400634 +neg,NEG-C010232,C[C@@H]1CCC2C(C)(C)[C@H](O)[C@H](O)C[C@]2(C)[C@@]12Cc1c(O)cc3c(c1O2)CN(CCCC(=O)O)C3=O,val,5,1,1,396227 +neg,NEG-C010238,C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C,val,4,1,1,422683 +neg,NEG-C010246,C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5CC[C@]43C)C2[C@]1(C)O,val,3,1,1,554023 +neg,NEG-C010255,C[C@@H]1CN(c2ncc(Cl)c(Nc3ccc4c(c3)n(CCC(C)(C)O)c(=O)n4C)n2)C[C@H](C)C1(F)F,val,5,1,1,370893 +neg,NEG-C010257,C[C@@H]1CNC[C@H]1c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1,val,5,1,1,109091 +neg,NEG-C010260,C[C@@H]1C[C@@H]2O[C@H]2/C=C\C=C\C(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1,val,8,1,1,472318 +neg,NEG-C010262,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)CCl,val,2,1,1,393056 +neg,NEG-C010263,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O,val,16,1,1,491089 +neg,NEG-C010266,C[C@@H]1Cc2cc(O)cc(O)c2C(=O)O1,val,8,1,1,943 +neg,NEG-C010270,C[C@@H]1Nc2cc(C#N)ccc2NC(=O)[C@H]1NC(=O)OC(C)(C)C,val,16,1,2,143676 +neg,NEG-C010281,C[C@@H]1O[C@@H](OCC2OC(Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)C(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C(O)C2O)[C@H](O)[C@H](O)[C@H]1O,val,5,1,1,412918 +neg,NEG-C010282,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OCCc3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,val,5,1,1,301306 +neg,NEG-C010284,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OCCc3ccc(O)c(O)c3)[C@H](O)[C@@H](OC(=O)/C=C/c3ccc(O)c(O)c3)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,val,8,1,1,403552 +neg,NEG-C010286,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OCCc3ccc(O)c(O)c3)[C@H](OC(=O)/C=C/c3ccc(O)c(O)c3)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,val,6,1,1,403659 +neg,NEG-C010290,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,val,5,1,1,554707 +neg,NEG-C010298,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,val,6,1,1,554760 +neg,NEG-C010301,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,val,4,1,1,418970 +neg,NEG-C010303,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc4c3)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,val,3,1,1,412873 +neg,NEG-C010304,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4c(c3)OC(c3ccc(O)c(O)c3)CC4=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,val,5,1,1,394847 +neg,NEG-C010312,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)C(=O)[C@@H](C)O[C@H]2c2c(O)cc3oc(-c4ccc(O)cc4)cc(=O)c3c2O)[C@H](O)[C@H](O)[C@H]1O,val,5,1,1,392537 +neg,NEG-C010322,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O,val,14,1,1,414252 +neg,NEG-C010327,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](OC(=O)[C@]56CCC(C)(C)C[C@H]5C5=CCC7[C@@]8(C)C[C@H](O)[C@H](O[C@@H]9O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]9O)[C@@](C)(CO)C8[C@H](O)C[C@@]7(C)[C@]5(C)C[C@H]6O)O[C@@H](CO)[C@@H]4O)O[C@H]3C)OC[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,val,6,1,1,426561 +neg,NEG-C010331,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5[C@@H]7CC(C)(C)CC[C@]7(C(=O)O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7O[C@@H](C)[C@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@@H](O)[C@H]7O)CC[C@]56C)[C@@]4(C)CO)O[C@H](C(=O)O)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,val,4,1,1,428426 +neg,NEG-C010339,C[C@@H]1O[C@@H](O[C@H]2[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)[C@H](O)[C@H](OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H]1O,val,6,1,1,406791 +neg,NEG-C010343,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](C(=O)O)O[C@@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4C6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)C3(C)C)[C@@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,val,6,1,1,423303 +neg,NEG-C010344,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](C(=O)O)O[C@@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4C6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)C3(C)C)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,val,6,1,1,423656 +neg,NEG-C010349,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CC(O)C(O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)C(C)(C(=O)O)C6CCC5(C)C3(CO)CC4)O[C@H](C)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O,val,5,1,1,425693 +neg,NEG-C010366,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5[C@@H]7CC(C)(C)C[C@@H](O)[C@]7(C)CC[C@]56C)[C@@]4(C)CO)O[C@H](C(=O)O)[C@@H](O)[C@@H]3O)O[C@H](C(=O)O)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,val,6,1,1,423747 +neg,NEG-C010367,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5[C@@H]7CC(C)(C)C[C@@H](O)[C@]7(C)CC[C@]56C)[C@@]4(C)CO)O[C@H](C(=O)O)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,val,3,1,1,423986 +neg,NEG-C010384,C[C@@H]1O[C@@H](Oc2c(-c3cc(O)c(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](O)[C@H]1O,val,5,1,1,397838 +neg,NEG-C010391,C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(OC4OC(CO)C(O)C(O)C4O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,val,5,1,1,413007 +neg,NEG-C010399,C[C@@H]1O[C@@H](Oc2c(O)cc3c(=O)oc4c(O)c(O)cc5c(=O)oc2c3c45)[C@H](O)[C@H](O)[C@H]1O,val,8,1,1,275861 +neg,NEG-C010406,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@@H](CO)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,val,5,1,1,410877 +neg,NEG-C010407,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,val,7,1,1,393540 +neg,NEG-C010408,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2O)[C@H](O)[C@H](O)[C@H]1O,val,8,1,1,393975 +neg,NEG-C010413,C[C@@H]1O[C@@H]1P(=O)(O)O,val,4,1,1,499515 +neg,NEG-C010420,C[C@@](OC(=O)/C=C/c1ccc(O)c(O)c1)(C(=O)O)[C@@H](O)CO,val,5,1,1,67767 +neg,NEG-C010421,C[C@@]1(C(=O)O)CCCN1C(=O)CNC(=O)OCc1ccccc1,val,8,1,1,143049 +neg,NEG-C010451,C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,val,14,1,1,390169 +neg,NEG-C010462,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C,val,4,1,1,549968 +neg,NEG-C010466,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)[C@H](CC(=O)O)NC(=O)CC[C@H](N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C,val,5,1,1,498847 +neg,NEG-C010472,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,val,3,1,1,372848 +neg,NEG-C010474,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,val,5,1,1,372962 +neg,NEG-C010482,C[C@H](C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)CCC(=O)O)C(=O)O,val,8,1,1,340412 +neg,NEG-C010491,C[C@H](NC(=O)/C(C#N)=C/c1cccc(Br)n1)c1ccccc1,val,5,1,1,521810 +neg,NEG-C010496,C[C@H](NC(=O)C1CCCCC1)C(=O)O,val,6,1,1,5655 +neg,NEG-C010497,C[C@H](NC(=O)C1CCN(C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)CC1)C(=O)O,val,5,1,1,381789 +neg,NEG-C010501,C[C@H](NC(=O)CCc1nc2ccccc2c(=O)[nH]1)c1ccccc1,val,5,1,1,249096 +neg,NEG-C010519,C[C@H](NC(=O)c1c[nH]c(=O)c(C(F)(F)F)c1)C(=O)N1CCCC1,val,8,1,1,65792 +neg,NEG-C010521,C[C@H](NC(=O)c1cc(Cl)ccc1Oc1ccc(F)cc1)c1ccc(C(=O)O)cc1,val,5,1,1,328485 +neg,NEG-C010527,C[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)NCC1(O)CCCC1,val,8,1,1,107745 +neg,NEG-C010545,C[C@H](O)[C@H](O)c1cnc2[nH]c(N)nc(=O)c2n1,val,5,1,1,440240 +neg,NEG-C010547,C[C@H](ONC(=O)C1CC(=O)N(C2CC2)C1)c1ccncc1,val,8,1,1,103125 +neg,NEG-C010548,C[C@H](Oc1ccc(Br)cc1)C(=O)Nc1cnn(CC(=O)NC2CC2)c1,val,8,1,1,468270 +neg,NEG-C010579,C[C@H]1C[C@]2(C(=O)Nc3nn[nH]c3-c3ccnn3C)C[C@H]12,val,8,1,1,451940 +neg,NEG-C010585,C[C@H]1Cc2c(C(=O)NCCOc3ncccc3C(F)(F)F)n[nH]c2[C@@H](C)O1,val,5,1,1,174520 +neg,NEG-C010591,C[C@H]1OCC(=O)N(Cc2ccccc2)[C@@H]1C(=O)O,val,8,1,1,44565 +neg,NEG-C010597,C[C@H]1[C@H](C)CC[C@]2(C(=O)OC3OC(CO)C(O)C(O)C3O)CC[C@]3(C(=O)O)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H](C)[C@H](OC7OC(CO)C(O)C(O)C7O)[C@@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@H]12,val,6,1,1,423753 +neg,NEG-C010609,C[C@](O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1,val,7,1,1,200105 +neg,NEG-C010617,C[C@]1(O)CC[C@@H]2C(C(=O)O)=CO[C@@H](O[C@@H]3O[C@H](COC(=O)/C=C/c4ccc(O)c(O)c4)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21,val,7,1,1,380424 +neg,NEG-C010625,C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)O,val,8,1,1,381364 +neg,NEG-C010632,C[C@]12CCCN1S(=O)(=O)[C@H](C(=O)O)C2,val,5,1,1,501869 +neg,NEG-C010644,C[S+]([O-])CCNc1ccc2cc(Cl)cnc2n1,val,8,1,1,12588 +neg,NEG-C010645,C[S+]([O-])CC[C@H](N)C(=O)O,val,6,1,1,426894 +neg,NEG-C010664,Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)N1CCOCC1c1ccccc1,val,8,1,1,221486 +neg,NEG-C010672,Cc1[nH]c(C(=O)N2CCC(CC(=O)NC3CCCCCC3)CC2)c(C)c1C,val,4,1,1,346990 +neg,NEG-C010676,Cc1[nH]c(C2CCN(S(=O)(=O)c3ccccc3)CC2)nc1C(=O)O,val,8,1,1,139232 +neg,NEG-C010689,Cc1[nH]c2ccccc2c1/C=N/NC(=O)c1cc(C(C)C)[nH]n1,val,8,1,1,176905 +neg,NEG-C010697,Cc1[nH]c2ccccc2c1CCNCc1ccc(/C=C/C(=O)NO)cc1,val,8,1,1,487386 +neg,NEG-C010703,Cc1[nH]ccc1C(=O)N1CCCC(S(C)(=O)=O)CC1,val,5,1,1,508338 +neg,NEG-C010715,Cc1[nH]nc(C(=O)N2CC(C)C2)c1Br,val,5,1,1,440806 +neg,NEG-C010718,Cc1[nH]nc(C(F)(F)F)c1C(=O)O,val,8,1,1,429603 +neg,NEG-C010723,Cc1[nH]nc(NC(=O)c2ccc(CN3CCCC3=O)cc2)c1C,val,5,1,1,180801 +neg,NEG-C010729,Cc1[nH]nc2ccc(-c3cncc(OC[C@@H](N)Cc4c[nH]c5ccccc45)c3)cc12,val,4,1,1,364819 +neg,NEG-C010744,Cc1c(-c2c(-c3ccc(F)o3)sc3ncnc(O[C@H](Cc4ccccc4OCc4ccnn4CC(F)(F)F)C(=O)O)c23)ccc(OCCN2CCN(C)CC2)c1Cl,val,5,1,1,499450 +neg,NEG-C010748,Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCN3CCCCCC3)cc2)c2ccc(O)cc12,val,16,1,1,406189 +neg,NEG-C010749,Cc1c(-c2cccc(NC(=O)CC(C)(C)C)c2)nc2ncccn12,val,5,1,1,259614 +neg,NEG-C010764,Cc1c(C(=O)CSc2n[nH]c(COc3ccccc3)n2)c(=O)n(-c2ccccc2)n1C,val,8,1,1,489642 +neg,NEG-C010770,Cc1c(C(=O)N2CCN(CC(F)(F)F)CC2)cnn1-c1nn2cccc2c(=O)[nH]1,val,6,1,1,523587 +neg,NEG-C010771,Cc1c(C(=O)N2CCOCC2)sc(NC(=O)C2CC2)c1C#N,val,6,1,1,96761 +neg,NEG-C010777,Cc1c(C(=O)NCC(C(=O)O)c2ccccc2)cnn1C(C)(C)C,val,8,1,1,228031 +neg,NEG-C010781,Cc1c(C(=O)N[C@@H](C)C(=O)O)sc2ccc(F)cc12,val,8,1,1,38367 +neg,NEG-C010782,Cc1c(C(=O)N[C@@H](C)c2ccc(C(F)(F)F)nc2)cnn1C,val,5,1,1,63443 +neg,NEG-C010791,Cc1c(C(=O)Nc2ccc(OC(F)F)nc2)cnn1C1CCOCC1,val,8,1,1,133891 +neg,NEG-C010796,Cc1c(C(=O)Nc2ccccc2)cnn1-c1cccnc1Cl,val,8,1,1,118742 +neg,NEG-C010826,Cc1c(C)c2c(c(C)c1O)CC[C@](C)(C(=O)O)O2,val,8,1,1,72716 +neg,NEG-C010830,Cc1c(C)c2ccc(OC(C)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)cc2oc1=O,val,8,1,1,375776 +neg,NEG-C010836,Cc1c(C2CCCCC2)noc1NS(=O)(=O)c1ccccc1,val,8,1,1,142497 +neg,NEG-C010839,Cc1c(CC(=O)N2CCN(CCc3ccccn3)CC2)c(=O)oc2cc(O)c(Cl)cc12,val,5,1,1,353147 +neg,NEG-C010844,Cc1c(CC(=O)N[C@H](CCCCNC(N)=O)C(=O)O)c(=O)oc2cc(O)ccc12,val,5,1,1,262534 +neg,NEG-C010845,Cc1c(CC(=O)N[C@H](CCCNC(N)=O)C(=O)O)c(=O)oc2c(C)c3occ(C(C)(C)C)c3cc12,val,5,1,1,380778 +neg,NEG-C010864,Cc1c(CNC(=O)c2ccc(C(=O)O)o2)cnn1C,val,5,1,1,505555 +neg,NEG-C010873,Cc1c(Cc2ccccc2)sc(NC(=O)C(C)(C)C)c1C(N)=O,val,8,1,1,475195 +neg,NEG-C010903,Cc1c(F)cccc1S(=O)(=O)NCCc1cnoc1,val,8,1,1,25338 +neg,NEG-C010905,Cc1c(NC(=O)C(C)N2CCCC(C(C)O)C2)cccc1[N+](=O)[O-],val,8,1,1,194618 +neg,NEG-C010917,Cc1c(NC(=O)c2cc(C#N)cc(N(C)C)c2)n[nH]c1C1CC1,val,8,1,1,176757 +neg,NEG-C010923,Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cn(C)c(=O)c(Nc2ccc(C(=O)N3CCOCC3)cc2)n1,val,5,1,1,498869 +neg,NEG-C010924,Cc1c(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)n[nH]c1C1CC1,val,8,1,1,475682 +neg,NEG-C010926,Cc1c(NC(=O)c2cccc(Cl)c2)cccc1NC(=O)C1CC1,val,8,1,1,528409 +neg,NEG-C010949,Cc1c(OCC(=O)N2CCN(c3ccccc3)CC2)c(=O)ccn1C,val,4,1,1,262160 +neg,NEG-C010956,Cc1c(OCc2cccc(-c3ccc(C(=O)O)cc3)c2)cc2c(c1C)C(=O)C(C1CCCC1)C2,val,4,1,1,405763 +neg,NEG-C010957,Cc1c(S(=O)(=O)N2CCc3sccc3C2C(=O)O)cnn1C,val,5,1,1,507567 +neg,NEG-C010962,Cc1c([C@@H]2[C@@H](C(=O)O)CC(=O)N2C2CC2)cnn1C,val,8,1,1,47015 +neg,NEG-C010969,Cc1c[nH]c(=O)n1-c1cccc(C(=O)O)c1,val,5,1,1,10612 +neg,NEG-C010975,Cc1cc(-c2c(C)sc(C)c2S(=O)(=O)NCCc2ccc(Cl)cc2)n[nH]1,val,8,1,1,216191 +neg,NEG-C010977,Cc1cc(-c2cc(C(=O)NCc3cccc(C4(C)NC(=O)NC4=O)c3)c3c(C)noc3n2)c(C)o1,val,5,1,1,375244 +neg,NEG-C010986,Cc1cc(-c2ccncc2)nn1CCNC(=O)CN(C)S(C)(=O)=O,val,8,1,1,109182 +neg,NEG-C010996,Cc1cc(-c2nn3c(-c4oc5ccccc5c4C)nnc3s2)no1,val,4,1,1,116698 +neg,NEG-C011009,Cc1cc(/C(=C\Nc2ccc(Cl)cc2)C(=O)Nc2ccc(Cl)cc2)on1,val,8,1,1,239759 +neg,NEG-C011026,Cc1cc(=O)c(C(=O)O)n[nH]1,val,8,1,1,429840 +neg,NEG-C011040,Cc1cc(=O)n(CC(=O)NCc2ccc(-c3ccoc3)nc2)cn1,val,5,1,1,165139 +neg,NEG-C011050,Cc1cc(=O)nc(N2CCC(NC(=O)Cc3cccs3)CC2)[nH]1,val,5,1,1,143414 +neg,NEG-C011054,Cc1cc(=O)nc(SCC(=O)Nc2ccccc2C#N)[nH]1,val,5,1,1,509154 +neg,NEG-C011057,Cc1cc(=O)oc(C)c1C(=O)Nc1ccccc1C(=O)N1CCCC1,val,8,1,1,252990 +neg,NEG-C011070,Cc1cc(=O)oc2cc(NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)ccc12,val,6,1,1,404376 +neg,NEG-C011076,Cc1cc(=O)oc2cc(OC(C)C)c(CCC(=O)NCCc3c[nH]c4ccccc34)cc12,val,5,1,1,386241 +neg,NEG-C011092,Cc1cc(C(=O)N(CC(=O)O)CC2CC2)c(C)s1,val,8,1,1,47709 +neg,NEG-C011093,Cc1cc(C(=O)N(CCC(=O)O)CC2CCCO2)ncn1,val,5,1,1,455000 +neg,NEG-C011096,Cc1cc(C(=O)N/N=C/c2coc3c(Cl)cc(Cl)cc3c2=O)cs1,val,5,1,1,115753 +neg,NEG-C011099,Cc1cc(C(=O)N2CCC(CCC(=O)O)CC2)ccn1,val,5,1,1,105735 +neg,NEG-C011101,Cc1cc(C(=O)N2CCC(F)(c3cccc(C(F)(F)F)c3)C2)nc2[nH]c(=O)[nH]c(=O)c12,val,8,1,1,275289 +neg,NEG-C011103,Cc1cc(C(=O)N2CCC(S(N)(=O)=O)C2)c2[nH]ncc2c1,val,8,1,1,46043 +neg,NEG-C011110,Cc1cc(C(=O)N2CCCN(CC(=O)O)CC2)ccc1F,val,8,1,1,102426 +neg,NEG-C011117,Cc1cc(C(=O)N2CC[S+]([O-])CC2)cc(C)c1OCC(=O)O,val,5,1,1,105004 +neg,NEG-C011123,Cc1cc(C(=O)NC(C)(Cn2cccn2)C(N)=O)ccc1Cl,val,8,1,1,95325 +neg,NEG-C011129,Cc1cc(C(=O)NC2CC3(CCN(C)CC3)Oc3ccccc32)c2c(C)[nH]nc2n1,val,5,1,1,492895 +neg,NEG-C011143,Cc1cc(C(=O)NCC2(C(=O)O)CCOCC2)c(C)o1,val,8,1,1,510901 +neg,NEG-C011159,Cc1cc(C(=O)NCc2nncn2C(C)C)n(C)n1,val,5,1,1,31742 +neg,NEG-C011161,Cc1cc(C(=O)NNC(=S)NC(C)c2ccccc2)cs1,val,8,1,1,97152 +neg,NEG-C011175,Cc1cc(C(=O)Nc2ccc3oc(C(=O)O)cc3c2)on1,val,8,1,1,508792 +neg,NEG-C011176,Cc1cc(C(=O)Nc2cccc(-c3ccn[nH]3)c2)nc(C2CC2)n1,val,12,1,1,528728 +neg,NEG-C011178,Cc1cc(C(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)on1,val,8,1,1,532422 +neg,NEG-C011185,Cc1cc(C(=O)Nc2nn(C)c3c2CC(C)C(=O)N3)c(C)o1,val,15,1,1,100607 +neg,NEG-C011186,Cc1cc(C(=O)Nc2sc3c(c2C(N)=O)CCN(C(C)C)C3)no1,val,8,1,1,144032 +neg,NEG-C011188,Cc1cc(C(=O)O)c(C(F)(F)F)o1,val,5,1,1,501373 +neg,NEG-C011195,Cc1cc(C(=O)O)c2ccc(F)cc2n1,val,5,1,1,20007 +neg,NEG-C011206,Cc1cc(C(=O)O)ccc1O,val,5,1,1,438544 +neg,NEG-C011216,Cc1cc(C(=O)OCC(=O)Nc2ccc3c(c2)OCO3)n[nH]1,val,7,1,1,59627 +neg,NEG-C011219,Cc1cc(C(C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)c1cc(I)cc(I)c1O,val,16,1,1,327924 +neg,NEG-C011237,Cc1cc(C(F)F)c2c(C)nn(CC(=O)O)c2n1,val,8,1,1,11276 +neg,NEG-C011243,Cc1cc(C(F)F)nn1CC(=O)Nc1ncc(Br)s1,val,8,1,1,8738 +neg,NEG-C011250,Cc1cc(C)c(-c2csc(NC(=O)c3ccccc3)n2)c(C)c1,val,5,1,1,478458 +neg,NEG-C011256,Cc1cc(C)c(/C=N/NC(=O)c2csc3ccccc23)c(C)c1,val,8,1,1,478471 +neg,NEG-C011257,Cc1cc(C)c(C#N)c(SCC(=O)Nc2nccs2)n1,val,5,1,1,38884 +neg,NEG-C011259,Cc1cc(C)c(C(=O)CSc2nnc(-c3ccc(Cl)cc3Cl)n2N)c(C)c1,val,5,1,1,244671 +neg,NEG-C011263,Cc1cc(C)c(C(=O)N2CCC(O)(c3ccc(Cl)cc3)CC2)c(=O)[nH]1,val,2,1,1,534339 +neg,NEG-C011272,Cc1cc(C)c(C)c(S(=O)(=O)N2CCc3nc[nH]c3C2)c1C,val,7,1,1,520013 +neg,NEG-C011273,Cc1cc(C)c(C)c(S(=O)(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)c1C,val,8,1,1,317860 +neg,NEG-C011274,Cc1cc(C)c(C)c(S(=O)(=O)NC(Cc2ccccc2)C(=O)O)c1C,val,8,1,1,263514 +neg,NEG-C011280,Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccc3ncsc3c2)c1C,val,8,1,1,523796 +neg,NEG-C011286,Cc1cc(C)c(N2CC(C(=O)NCc3ccnc(-n4ccnc4)c3)CC2=O)c(C)c1,val,5,1,1,355097 +neg,NEG-C011295,Cc1cc(C)c(NC(=O)Cn2c(C)nc3onc(C)c3c2=O)c(C)c1,val,8,1,1,219079 +neg,NEG-C011297,Cc1cc(C)c(NC(=O)c2cc3ccccc3nc2N)c(C)c1,val,8,1,1,479111 +neg,NEG-C011300,Cc1cc(C)c(O)c(NC(=S)NC(=O)c2ccc3c(c2)OCO3)c1,val,5,1,1,164812 +neg,NEG-C011312,Cc1cc(C)c(S(=O)(=O)Nc2ccc3c(c2)N(C(=O)C(C)C)CCC3)cc1C,val,6,1,1,343068 +neg,NEG-C011315,Cc1cc(C)c(S(=O)(=O)Nc2nc3c(C)cccc3s2)c(C)c1,val,8,1,1,523783 +neg,NEG-C011323,Cc1cc(C)c2c(N)c(C(=O)NN3CC(=O)N(c4ccccc4F)CC3=O)sc2n1,val,5,1,1,277686 +neg,NEG-C011357,Cc1cc(C)cc(NC(=O)CN2CCC(C(=O)NCCc3c[nH]c4ccccc34)CC2)c1,val,6,1,1,388149 +neg,NEG-C011359,Cc1cc(C)cc(NC(=O)CSc2c[nH]c3ccccc23)c1,val,8,1,1,211107 +neg,NEG-C011364,Cc1cc(C)cc(NC(=O)Cn2c(C)cc(-c3nnc(C)o3)c2C)c1,val,8,1,1,260026 +neg,NEG-C011367,Cc1cc(C)cc(NC(=O)N2CCCC(COc3ccncc3)C2)c1,val,6,1,1,294922 +neg,NEG-C011370,Cc1cc(C)cc(NC(=O)c2ccc(NC(=O)c3ccco3)cc2)c1,val,8,1,1,277884 +neg,NEG-C011372,Cc1cc(C)cc(NC(=O)c2cnn3c2NC(C(=O)O)=CC3c2ccc(F)cc2F)c1,val,8,1,1,329059 +neg,NEG-C011384,Cc1cc(C)cc(OCC(=O)Nc2sc3c(c2C#N)CCCC3)c1,val,5,1,1,534011 +neg,NEG-C011395,Cc1cc(C)n(-c2ccc(N3CCCC(C(=O)O)C3)nn2)n1,val,5,1,1,103876 +neg,NEG-C011400,Cc1cc(C)n(-c2ccc(NC(=O)c3cnn(C(C)(C)C)c3C(F)(F)F)cn2)n1,val,8,1,1,534353 +neg,NEG-C011401,Cc1cc(C)n(-c2ccc(NCCNC(=O)c3cccs3)nn2)n1,val,8,1,1,518440 +neg,NEG-C011402,Cc1cc(C)n(-c2nc(-c3ccccc3)cc(=O)n2CC(=O)Nc2ccc3c(c2)OCO3)n1,val,8,1,1,363255 +neg,NEG-C011405,Cc1cc(C)n(C(CNS(=O)(=O)c2ccc(-c3coc(C)n3)cc2)c2cccs2)n1,val,5,1,1,313904 +neg,NEG-C011406,Cc1cc(C)n(CC(=O)N2N=C(C(F)F)CC2(O)C(F)F)n1,val,8,1,1,26533 +neg,NEG-C011422,Cc1cc(C)n(NC(=S)NC(=O)CC(C)C)c(=O)c1C#N,val,13,1,2,72139 +neg,NEG-C011428,Cc1cc(C)n2nc(SCC(=O)Nc3ccc(Cl)cc3)nc2n1,val,8,1,1,87153 +neg,NEG-C011437,Cc1cc(C)nc(NS(=O)(=O)c2ccc(Nc3nc(-c4c(C)nc5sccn45)cs3)cc2)n1,val,5,1,1,307548 +neg,NEG-C011451,Cc1cc(CC(=O)N[C@@H]2CC(Cn3ccnc3-c3ccccc3)C[C@H]2O)n[nH]1,val,8,1,1,320487 +neg,NEG-C011455,Cc1cc(CN2CCC(c3c[nH]c4ccccc34)CC2)oc1C(=O)O,val,5,1,1,483066 +neg,NEG-C011467,Cc1cc(CS(=O)(=O)N2CCN(S(C)(=O)=O)[C@@H](C)C2)on1,val,8,1,1,448507 +neg,NEG-C011477,Cc1cc(Cl)cc2sc(NCCN3CCOCC3)nc12,val,4,1,1,70950 +neg,NEG-C011478,Cc1cc(Cl)ccc1C(=O)NC(C)CC(=O)O,val,4,1,1,26327 +neg,NEG-C011484,Cc1cc(Cl)ccc1OC(C)C(=O)Nc1nnc(-c2cccs2)s1,val,8,1,1,120027 +neg,NEG-C011487,Cc1cc(Cl)ccc1OCC(=O)Nc1nonc1-c1ccccc1,val,8,1,1,158816 +neg,NEG-C011490,Cc1cc(Cl)ccc1OCCCC(=O)Nc1ccc(F)cc1F,val,5,1,1,163235 +neg,NEG-C011493,Cc1cc(Cl)ccc1S(=O)(=O)N1CCc2onc(C(=O)O)c2C1,val,5,1,1,58969 +neg,NEG-C011499,Cc1cc(F)c(C(=O)O)cc1-n1cnc(C2CC2)c1,val,5,1,1,59392 +neg,NEG-C011502,Cc1cc(F)c(S(=O)(=O)NC2CCCCNC2=O)cc1F,val,5,1,1,45030 +neg,NEG-C011504,Cc1cc(F)c2ncc(C(=O)O)cc2c1,val,4,1,1,20032 +neg,NEG-C011534,Cc1cc(F)ccc1[C@@H](C)NC(=O)Nc1ccc(C(=O)N(C)C)cn1,val,5,1,1,220607 +neg,NEG-C011538,Cc1cc(N(C)C)ccc1-c1nc2ccc(-c3nc4ccc(N5CCN(C)CC5)cc4[nH]3)cc2[nH]1,val,5,1,1,399131 +neg,NEG-C011545,Cc1cc(N2CCC(C(=O)NC(C)(C)C)C2)n2ncnc2n1,val,5,1,1,111367 +neg,NEG-C011554,Cc1cc(N2CCN(c3ccc(C(=O)Nc4ccc(F)cc4)cc3)CC2)ccc1OC[C@@H]1CO[C@@](Cn2cncn2)(c2ccc(F)cc2F)C1,val,3,1,1,417688 +neg,NEG-C011556,Cc1cc(N2CCOCC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12,val,5,1,1,494931 +neg,NEG-C011563,Cc1cc(NC(=O)C(C)n2nc(-c3ccc(F)cc3)ccc2=O)on1,val,5,1,1,162044 +neg,NEG-C011570,Cc1cc(NC(=O)C2CCN(C(=O)c3ccccc3F)CC2)no1,val,5,1,1,171036 +neg,NEG-C011580,Cc1cc(NC(=O)CN2CCc3[nH]c4c(C)c(C)ccc4c(=O)c3C2)ccc1F,val,8,1,1,353282 +neg,NEG-C011581,Cc1cc(NC(=O)CNC2CCCC23CCOCC3)n(-c2ccc(F)cc2)n1,val,6,1,1,543463 +neg,NEG-C011582,Cc1cc(NC(=O)CNc2ccc(F)c(C(N)=O)c2)no1,val,8,1,1,40194 +neg,NEG-C011602,Cc1cc(NC(=O)N2CCCC(O)(C(F)(F)F)CC2)n(C)n1,val,8,1,1,452449 +neg,NEG-C011606,Cc1cc(NC(=O)NC2(C)CCS(=O)(=O)C2)nn1-c1ccccc1,val,5,1,1,143833 +neg,NEG-C011607,Cc1cc(NC(=O)NC2C3CCOC3C23CCCC3)cn2ccnc12,val,5,1,1,264917 +neg,NEG-C011614,Cc1cc(NC(=O)Nc2ccc(Cn3ccnc3)cc2)nn1C,val,5,1,1,518227 +neg,NEG-C011630,Cc1cc(NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)n(C)n1,val,8,1,1,72421 +neg,NEG-C011631,Cc1cc(NC(=O)c2ccc3c(c2)OCCO3)n(C(C)C)n1,val,4,1,1,138538 +neg,NEG-C011638,Cc1cc(NC(=O)c2ccccc2C(F)(F)F)ccc1N1CCCCC1=O,val,5,1,1,537970 +neg,NEG-C011643,Cc1cc(NC(=O)c2ccco2)sc1C(=O)NC(C(=O)Nc1cn[nH]c1)c1ccccc1,val,8,1,1,330751 +neg,NEG-C011648,Cc1cc(NC(=O)c2cncc(-c3cnn(C)c3)c2)ccn1,val,8,1,1,124598 +neg,NEG-C011652,Cc1cc(NC(=O)c2sc3nc(C)c(C)c(C)c3c2N)no1,val,9,1,2,94082 +neg,NEG-C011656,Cc1cc(NC2CN(c3nnc(C)s3)C2)nc(C2CC2)n1,val,5,1,1,510613 +neg,NEG-C011659,Cc1cc(NC[C@H]2CC[C@@H](c3nc(C4CC4)n[nH]3)O2)c(C#N)cn1,val,5,1,1,525070 +neg,NEG-C011661,Cc1cc(NCc2ccc(C(F)(F)F)cc2)n2ncnc2n1,val,8,1,1,57722 +neg,NEG-C011669,Cc1cc(NS(=O)(=O)c2ccc(NC(=O)C3CC3)cc2)no1,val,8,1,1,64328 +neg,NEG-C011671,Cc1cc(NS(=O)(=O)c2cnn(-c3ccccc3)c2)cc(C(=O)O)c1,val,5,1,1,466208 +neg,NEG-C011672,Cc1cc(NS(=O)(=O)c2cnn(C)c2)n(-c2ccccc2)n1,val,5,1,1,64452 +neg,NEG-C011673,Cc1cc(N[C@H]2CCC(=O)N[C@@H]2c2ccccc2)ncc1C#N,val,8,1,1,211292 +neg,NEG-C011688,Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1,val,8,1,2,497547 +neg,NEG-C011703,Cc1cc(O)c2c(C)c(CC(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)c(=O)oc2c1,val,8,1,1,545050 +neg,NEG-C011706,Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O,val,12,1,1,81543 +neg,NEG-C011714,Cc1cc(O)cc(C)c1C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O,val,5,1,1,550925 +neg,NEG-C011716,Cc1cc(O)cc(O)c1C(=O)OCC(O)C(O)CO,val,5,1,1,29977 +neg,NEG-C011728,Cc1cc(OC2CN(C(=O)Cc3ccsc3)C2)n2ncnc2n1,val,5,1,1,91273 +neg,NEG-C011733,Cc1cc(OCC(=O)NCCNC(=O)c2cnccn2)ccc1Cl,val,5,1,1,517145 +neg,NEG-C011740,Cc1cc(OCC(=O)O)ccc1NC(=O)C1CCCOC1,val,5,1,1,104940 +neg,NEG-C011743,Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(COc2ccc3c(c2)OC[C@H]3CC(=O)O)c1,val,8,1,1,402959 +neg,NEG-C011745,Cc1cc(OCc2nc(-c3ccccc3Cl)cs2)ccc1OCC(=O)O,val,8,1,1,241142 +neg,NEG-C011747,Cc1cc(OCc2nc3ccccc3s2)ccc1NC(=O)Nc1ccc(Cl)c(Cl)c1,val,5,1,1,328452 +neg,NEG-C011769,Cc1cc(S(=O)(=O)NCCC(O)c2cccn2C)ccc1F,val,8,1,1,102458 +neg,NEG-C011788,Cc1cc(S(N)(=O)=O)cc(C(=O)NCC2CCCO2)c1C,val,5,1,1,75449 +neg,NEG-C011789,Cc1cc(S(N)(=O)=O)cc(NC(=O)c2cccc(-n3ccnn3)c2)c1C,val,5,1,1,169169 +neg,NEG-C011799,Cc1cc([N+](=O)[O-])c(NS(=O)(=O)c2cccc(C(=O)O)c2)cc1-c1cccnc1,val,5,1,1,240375 +neg,NEG-C011801,Cc1cc2[nH]c(=O)c(C(=O)N3CCC(c4ccccc4)C3)cn2n1,val,6,1,1,472845 +neg,NEG-C011802,Cc1cc2[nH]c(=O)cc(C)c2cc1NC(=O)C1CC1,val,5,1,1,93258 +neg,NEG-C011812,Cc1cc2c(NC(C)c3cccc(S(=O)(=O)N(C)C)c3)nccn2n1,val,8,1,1,184799 +neg,NEG-C011827,Cc1cc2c(cc1NC(=O)C1CCOC1)N(C)S(=O)(=O)N2C,val,5,1,1,73843 +neg,NEG-C011834,Cc1cc2c(cc1S(N)(=O)=O)S(=O)(=O)CCC2,val,8,1,1,4138 +neg,NEG-C011843,Cc1cc2cc(Oc3ccnc(Nc4cccc(CS(=O)(=O)NCCN(C)C)c4)n3)ccc2[nH]1,val,11,1,1,369059 +neg,NEG-C011853,Cc1cc2nc(NCCCO)n(CC(=O)c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c2cc1C,val,7,1,1,400923 +neg,NEG-C011857,Cc1cc2nc(SCC(=O)c3ccc(O)cc3)[nH]c2cc1C,val,8,1,1,164500 +neg,NEG-C011869,Cc1cc2ncc(NS(=O)(=O)Cc3cc(F)ccc3F)cn2n1,val,8,1,1,453470 +neg,NEG-C011874,Cc1cc2nccc(NC(=O)NCc3ccc(COCC(F)(F)F)cc3)n2n1,val,8,1,1,472631 +neg,NEG-C011881,Cc1cc2sc(NC(=O)c3cccs3)nc2cc1Cl,val,5,1,1,54746 +neg,NEG-C011886,Cc1ccc(-c2c(NC(=O)c3ccco3)n(-c3ccc(C)c(C)c3)nc(C)c2=O)cc1,val,8,1,1,375062 +neg,NEG-C011890,Cc1ccc(-c2cc(=O)n(CC(=O)NCc3ccncc3)cn2)cc1,val,4,1,1,247051 +neg,NEG-C011893,Cc1ccc(-c2cc(C(=O)N(C)Cc3n[nH]c(C)n3)[nH]n2)cc1,val,8,1,1,518237 +neg,NEG-C011901,Cc1ccc(-c2cc(C(=O)Nc3ccccc3C(N)=O)c3ccccc3n2)cc1,val,5,1,1,361996 +neg,NEG-C011903,Cc1ccc(-c2cc(C(=O)O)c3c(-c4ccc(C)cc4)[nH]nc3n2)cc1,val,8,1,1,485685 +neg,NEG-C011914,Cc1ccc(-c2ccc(F)cc2COc2ccc(CCC(=O)O)cc2)cc1,val,5,1,1,546916 +neg,NEG-C011915,Cc1ccc(-c2ccc(S(=O)(=O)N3CCCC3C(=O)O)cc2)cc1,val,8,1,1,474022 +neg,NEG-C011916,Cc1ccc(-c2ccc(S(=O)(=O)Nc3cccnc3)cc2)cc1,val,4,1,1,203941 +neg,NEG-C011917,Cc1ccc(-c2cccc(CNC(=O)Nc3cccc(N4C(=O)CNC4=O)c3)c2)cc1,val,8,1,1,548745 +neg,NEG-C011921,Cc1ccc(-c2csc(NC(=O)CCC3CCNC3)n2)s1,val,8,1,1,103538 +neg,NEG-C011929,Cc1ccc(-c2nc(CCNC(=O)c3ccc(=O)n(C)c3)co2)cc1,val,10,1,1,533407 +neg,NEG-C011934,Cc1ccc(-c2nc3ccc(-c4nc5ccc(N6CCN(C)CC6)cc5[nH]4)cc3[nH]2)cc1,val,5,1,1,385513 +neg,NEG-C011943,Cc1ccc(-c2nnc(SCc3noc(CCC(=O)Nc4nccs4)n3)o2)cc1,val,8,1,1,205141 +neg,NEG-C011952,Cc1ccc(-c2nonc2NC(=O)c2cccc(Cl)c2)cc1C,val,8,1,1,158751 +neg,NEG-C011957,Cc1ccc(-n2[nH]c(C)c(N=Nc3cccc(-c4cccc(C(=O)O)c4)c3O)c2=O)cc1C,val,18,1,1,374509 +neg,NEG-C011959,Cc1ccc(-n2c(-c3ccc(O)cc3O)n[nH]c2=O)cc1,val,5,1,1,86088 +neg,NEG-C011974,Cc1ccc(-n2nc3c(c2NC(=O)c2ccccc2S(=O)(=O)C(F)F)CSC3)cc1,val,6,1,1,276293 +neg,NEG-C011980,Cc1ccc(-n2nnnc2C(C#N)C(=O)c2cccc(Cl)c2)cc1,val,8,1,1,156526 +neg,NEG-C011981,Cc1ccc(-n2nnnc2CN2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)cc1,val,8,1,1,284025 +neg,NEG-C011990,Cc1ccc(/C=N/NC(=O)Cc2c[nH]c3ccccc23)c(C)c1,val,5,1,1,479106 +neg,NEG-C011992,Cc1ccc(=O)n(CC(=O)NCCc2c[nH]c3ccccc23)n1,val,5,1,1,172085 +neg,NEG-C012002,Cc1ccc(C(=O)CSc2ccc(NC(=O)C(C)C)nn2)c(C)c1,val,8,1,1,220857 +neg,NEG-C012003,Cc1ccc(C(=O)Cn2cnc3c(cnn3C3CCS(=O)(=O)C3)c2=O)c(C)c1,val,8,1,1,254245 +neg,NEG-C012005,Cc1ccc(C(=O)N(CCC(=O)O)CC2CC2)cc1C,val,5,1,1,147095 +neg,NEG-C012009,Cc1ccc(C(=O)N2CCC(C)(C(=O)O)C2)c(F)c1,val,8,1,1,66186 +neg,NEG-C012013,Cc1ccc(C(=O)N2CCC(NC(=O)Cc3ccc4c(c3)NC(=O)C4)CC2)cc1,val,8,1,1,354761 +neg,NEG-C012017,Cc1ccc(C(=O)N2CCCC(C(=O)Nc3ccncc3)C2)cc1,val,8,1,1,255765 +neg,NEG-C012023,Cc1ccc(C(=O)N2CCN(c3nc(C)c(F)c(=O)[nH]3)CC2)s1,val,5,1,1,95911 +neg,NEG-C012027,Cc1ccc(C(=O)NC(C(=O)Nc2cc(C)nn2C)C(C)C)cc1,val,8,1,1,476306 +neg,NEG-C012029,Cc1ccc(C(=O)NC(Cc2ccccc2)C(=O)O)cc1,val,5,1,1,169443 +neg,NEG-C012030,Cc1ccc(C(=O)NC2(CC(=O)O)CCOCC2)cc1,val,8,1,1,104746 +neg,NEG-C012038,Cc1ccc(C(=O)NCC(C)(O)C(=O)O)cc1Cl,val,8,1,1,449737 +neg,NEG-C012041,Cc1ccc(C(=O)NCCCCCC(=O)Nc2ccccc2N)cc1,val,5,1,1,294854 +neg,NEG-C012044,Cc1ccc(C(=O)NCCCNC(=O)c2ccco2)cc1C,val,4,1,1,179877 +neg,NEG-C012045,Cc1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1C,val,8,1,1,181053 +neg,NEG-C012049,Cc1ccc(C(=O)NCCNC(=O)c2ccc3c(c2)OCCO3)cn1,val,8,1,1,213949 +neg,NEG-C012074,Cc1ccc(C(=O)Nc2cnc(N3CCC(C(N)=O)(N4CCCCC4)CC3)c(C(=O)O)c2)cc1,val,5,1,1,380914 +neg,NEG-C012100,Cc1ccc(C(C)C)c(OCC(=O)NNC(=O)Nc2ccccc2)c1,val,8,1,1,262169 +neg,NEG-C012113,Cc1ccc(C(CNc2oc(C(C)(C)C)nc2C#N)N2CCOCC2)cc1,val,5,1,1,324172 +neg,NEG-C012133,Cc1ccc(C)c(N2C(=O)CS/C2=N\NC(=O)c2ccccc2Cl)c1,val,5,1,1,203281 +neg,NEG-C012136,Cc1ccc(C)c(NC(=O)C2CC(=O)OC23CCCCC3)c1,val,8,1,1,531239 +neg,NEG-C012138,Cc1ccc(C)c(NC(=O)CN(C2CCCCC2)S(C)(=O)=O)c1,val,8,1,1,471476 +neg,NEG-C012139,Cc1ccc(C)c(NC(=O)CSc2nc(=O)cc(C)[nH]2)c1,val,8,1,1,96345 +neg,NEG-C012142,Cc1ccc(C)c(NC(=O)Cn2cnc(-c3noc(-c4ccncc4)n3)c2)c1,val,8,1,1,278548 +neg,NEG-C012144,Cc1ccc(C)c(NC(=O)N2CCc3c(c(=O)c4ccc(Cl)c(F)c4n3C)C2)c1,val,5,1,1,332283 +neg,NEG-C012156,Cc1ccc(C)c(S(=O)(=O)N2CCCC2CCC(=O)O)c1,val,5,1,1,109558 +neg,NEG-C012161,Cc1ccc(C)c(S(=O)(=O)NCC(Cc2ccccn2)C(=O)O)c1,val,8,1,1,180374 +neg,NEG-C012168,Cc1ccc(C)c(S(=O)(=O)Nc2cnn(CC3CCOCC3)c2)c1,val,6,1,1,190370 +neg,NEG-C012169,Cc1ccc(C)c2sc(N(C)CC(=O)NCc3cccnc3)nc12,val,5,1,1,219427 +neg,NEG-C012170,Cc1ccc(C)n1-c1sccc1C(=O)NCCS(N)(=O)=O,val,5,1,1,47107 +neg,NEG-C012179,Cc1ccc(C2CC2C(=O)NNC(=S)Nc2ccc(F)c(Cl)c2)cc1,val,8,1,1,205618 +neg,NEG-C012182,Cc1ccc(C2Nc3ccc(I)cc3C(=O)N2NC(=O)c2ccncc2)c(C)c1,val,8,1,1,330355 +neg,NEG-C012184,Cc1ccc(CC(=O)N2CCC(NC(=O)c3ccccc3)CC2)cn1,val,4,1,1,289395 +neg,NEG-C012188,Cc1ccc(CC(=O)N2CCN(C(=O)Nc3cc(C)nn3C)CC2)cc1,val,8,1,1,267651 +neg,NEG-C012193,Cc1ccc(CC(=O)Nc2nc(-c3cccs3)cs2)c(C)c1,val,4,1,1,164933 +neg,NEG-C012199,Cc1ccc(CC2CCN(C(=O)c3ccc(C4(C)NC(=O)NC4=O)cc3)CC2)cc1C,val,8,1,1,379468 +neg,NEG-C012203,Cc1ccc(CCS(=O)(=O)NC2CS(=O)(=O)Cc3ccccc32)cc1,val,8,1,1,223108 +neg,NEG-C012204,Cc1ccc(CCc2nc(-c3cc4c([nH]c3=O)CCOC4)no2)s1,val,5,1,1,167877 +neg,NEG-C012208,Cc1ccc(CN2CC(C(=O)NC3CCCCCC3)CC2=O)cc1,val,5,1,1,540514 +neg,NEG-C012209,Cc1ccc(CN2CC(C(=O)O)CC2=O)cc1,val,8,1,1,44214 +neg,NEG-C012219,Cc1ccc(CNC(=O)CN2CCCCC(O)C2=O)cc1F,val,4,1,1,145120 +neg,NEG-C012239,Cc1ccc(Cc2ccccn2)cc1NC(=O)C1(C(=O)O)CC1,val,8,1,1,210117 +neg,NEG-C012252,Cc1ccc(Cl)cc1N1CCN(C(=O)CCc2ccc(S(=O)(=O)NCC(C)C)cc2)CC1,val,5,1,1,371238 +neg,NEG-C012255,Cc1ccc(Cl)cc1NC(=O)COC(=O)c1cccc(Cl)c1,val,2,1,1,118397 +neg,NEG-C012262,Cc1ccc(Cl)cc1NC(=O)c1ccc(OC(F)F)cc1,val,8,1,1,83136 +neg,NEG-C012264,Cc1ccc(Cl)cc1NC(=O)c1ccnc(OC2CCOC2)c1,val,8,1,1,166222 +neg,NEG-C012266,Cc1ccc(Cl)cc1NS(=O)(=O)CCOc1ccc(F)cc1,val,8,1,1,89209 +neg,NEG-C012272,Cc1ccc(Cl)cc1S(=O)(=O)NC1CCN(Cc2ccsc2)C1,val,8,1,2,136786 +neg,NEG-C012275,Cc1ccc(F)c(C(=O)NC2(C(=O)O)CC2)c1,val,4,1,1,23816 +neg,NEG-C012277,Cc1ccc(F)c(N2C(=O)NC(C)(Cn3cccn3)C2=O)c1,val,5,1,1,90104 +neg,NEG-C012289,Cc1ccc(N(C)S(=O)(=O)c2cc(-c3[nH]ncc3C(=O)N3CCCCC3)oc2C)cc1,val,6,1,1,545961 +neg,NEG-C012298,Cc1ccc(N2CC(C(=O)NC(C)c3ccccc3)CC2=O)cc1,val,3,1,1,286924 +neg,NEG-C012304,Cc1ccc(N2CC(C(=O)O)CC2=O)c(F)c1,val,8,1,1,23774 +neg,NEG-C012309,Cc1ccc(N2CC(CNC(=O)Nc3ccccc3C(F)(F)F)OC2=O)cc1,val,8,1,1,245201 +neg,NEG-C012314,Cc1ccc(N2CC(N(C)C(=O)Nc3c(F)cccc3F)C2)nn1,val,5,1,1,130132 +neg,NEG-C012327,Cc1ccc(N2CCCS2(=O)=O)cc1NS(=O)(=O)c1ccc(F)cc1C,val,8,1,1,523911 +neg,NEG-C012336,Cc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1cccc(C(=O)O)c1,val,16,1,1,361743 +neg,NEG-C012337,Cc1ccc(NC(=O)C23CCC(C)(C(=O)C2)C3(C)C)cc1Cl,val,6,1,1,223549 +neg,NEG-C012339,Cc1ccc(NC(=O)C2C3NC(=S)N(C)C2(C)Oc2ccccc23)c(C)c1,val,8,1,1,315636 +neg,NEG-C012351,Cc1ccc(NC(=O)CCC(=O)N/N=C/c2cccs2)cc1C,val,8,1,1,523970 +neg,NEG-C012353,Cc1ccc(NC(=O)CCC(=O)NNC(=O)c2cccs2)cc1C,val,8,1,1,176048 +neg,NEG-C012354,Cc1ccc(NC(=O)CCCC(=O)Nc2ccc(C)c(C)c2)cc1C,val,8,1,1,487996 +neg,NEG-C012358,Cc1ccc(NC(=O)CCSc2ccc(Cl)cc2)cc1,val,5,1,1,125985 +neg,NEG-C012377,Cc1ccc(NC(=O)Cc2csc(NC(=O)C(C)(C)C)n2)cc1Cl,val,8,1,1,178519 +neg,NEG-C012388,Cc1ccc(NC(=O)N2CC(c3nc(-c4cccnc4)no3)C2)cc1C,val,5,1,1,250221 +neg,NEG-C012396,Cc1ccc(NC(=O)NCC(O)c2ccc(C(F)(F)F)cc2)cc1,val,8,1,1,166534 +neg,NEG-C012413,Cc1ccc(NC(=O)Nc2cncc(Cl)n2)cn1,val,8,1,1,10240 +neg,NEG-C012414,Cc1ccc(NC(=O)Nc2cnn(C3CCOCC3)c2)cc1C,val,5,1,1,187906 +neg,NEG-C012425,Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nc(-c2cccnc2)cs1,val,19,1,1,398877 +neg,NEG-C012426,Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1,val,10,1,1,497775 +neg,NEG-C012431,Cc1ccc(NC(=O)c2ccc3[nH]c(=O)n(C)c3c2)cc1-c1ncco1,val,8,1,1,242090 +neg,NEG-C012438,Cc1ccc(NC(=O)c2ccco2)cc1NC(=O)COc1ccc(Cl)cc1C,val,8,1,1,306330 +neg,NEG-C012441,Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cc(OCCO)nc(N2CCOCC2)c1,val,5,1,1,376535 +neg,NEG-C012442,Cc1ccc(NC(=O)c2cnc(SCC(=O)NCc3ccccc3)n(C)c2=O)cc1C,val,5,1,1,353781 +neg,NEG-C012452,Cc1ccc(NC(=S)NNC(=O)c2c(Cl)c(C)nn2C)cc1,val,5,1,1,65447 +neg,NEG-C012455,Cc1ccc(NCCNS(=O)(=O)c2cc(C)c(C)cc2C)nn1,val,5,1,1,149246 +neg,NEG-C012480,Cc1ccc(Nc2nccc(N(C)c3ccc4c(C)[nH]nc4c3)n2)cc1S(N)(=O)=O,val,4,1,1,285567 +neg,NEG-C012482,Cc1ccc(O)c(C(=O)CSc2nnc(-c3ccccc3)o2)c1,val,5,1,1,159665 +neg,NEG-C012483,Cc1ccc(O)c(C(=O)N2CCC(C(=O)O)CC2)c1,val,8,1,1,70320 +neg,NEG-C012501,Cc1ccc(OCC(=O)Nc2ccc(NC(=O)c3ccco3)c(C)c2)cc1,val,5,1,1,308766 +neg,NEG-C012502,Cc1ccc(OCCC(=O)NC2CCC(=O)NC2=O)cc1,val,5,1,1,99511 +neg,NEG-C012505,Cc1ccc(OCCCSc2nc(=O)c3c([nH]2)CCC3)cc1,val,5,1,1,524474 +neg,NEG-C012507,Cc1ccc(OCc2ccc(C(=O)NCc3cccnc3)cc2)cc1C,val,1,1,1,334024 +neg,NEG-C012512,Cc1ccc(Oc2ccc(Nc3cc(C(C)C)ncn3)cc2)nn1,val,4,1,1,214476 +neg,NEG-C012513,Cc1ccc(Oc2nc3cc(-c4ccc(-c5ccccc5)cc4)c(Cl)cc3[nH]2)cc1C(=O)O,val,3,1,1,390567 +neg,NEG-C012520,Cc1ccc(S(=O)(=O)CCC(=O)Nc2ncn(Cc3cccc(F)c3)n2)cc1,val,8,1,1,533362 +neg,NEG-C012521,Cc1ccc(S(=O)(=O)CCCC(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)cc1,val,8,1,1,363752 +neg,NEG-C012532,Cc1ccc(S(=O)(=O)N(C)Cc2ncn[nH]2)c(C)c1,val,5,1,1,29684 +neg,NEG-C012535,Cc1ccc(S(=O)(=O)N/N=C/c2ccc(OCc3ccccc3F)cc2)cc1,val,3,1,1,486007 +neg,NEG-C012536,Cc1ccc(S(=O)(=O)N/N=C2/C/C(=N\NS(=O)(=O)c3ccc(C)cc3)c3ccccc32)cc1,val,5,1,1,351366 +neg,NEG-C012541,Cc1ccc(S(=O)(=O)N2CCCC(C(=O)O)C2)cc1,val,8,1,1,48077 +neg,NEG-C012542,Cc1ccc(S(=O)(=O)N2CCCC(NS(C)(=O)=O)C2)cc1F,val,8,1,1,50029 +neg,NEG-C012544,Cc1ccc(S(=O)(=O)N2CCCC2C(=O)O)c2ccccc12,val,8,1,1,132800 +neg,NEG-C012552,Cc1ccc(S(=O)(=O)N2CCCc3cc(NC(=O)Cc4ccc(F)cc4)ccc32)cc1,val,8,1,1,364505 +neg,NEG-C012555,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NC1CC1,val,5,1,1,106011 +neg,NEG-C012566,Cc1ccc(S(=O)(=O)NC(=O)c2cnn(-c3ccccc3)n2)cc1,val,8,1,1,121561 +neg,NEG-C012568,Cc1ccc(S(=O)(=O)NC(C(=O)NCC2(C)CCN(C)CC2)C(C)O)cc1,val,8,1,1,272686 +neg,NEG-C012570,Cc1ccc(S(=O)(=O)NC(C)c2nc(-c3ccc(-c4csc(C)n4)cc3)no2)cc1,val,1,1,1,309127 +neg,NEG-C012580,Cc1ccc(S(=O)(=O)NCC(c2cccc3ccccc23)N2CCOCC2)cc1C,val,5,1,1,549296 +neg,NEG-C012601,Cc1ccc(S(=O)(=O)Nc2cc(C(C)(C)C)[nH]n2)cc1C(=O)O,val,8,1,1,103421 +neg,NEG-C012607,Cc1ccc(S(=O)(=O)Nc2ccc(CC(=O)N(C)C)cc2)s1,val,6,1,1,99430 +neg,NEG-C012609,Cc1ccc(S(=O)(=O)Nc2ccc(N3CCCCC3)nc2)cn1,val,4,1,1,143336 +neg,NEG-C012613,Cc1ccc(S(=O)(=O)Nc2cccc(-n3cn[nH]c3=O)c2C)cc1,val,5,1,1,128370 +neg,NEG-C012616,Cc1ccc(S(=O)(=O)Nc2cnc3ccccc3c2)cc1C,val,6,1,1,164518 +neg,NEG-C012622,Cc1ccc(S(=O)(=O)Nn2nnc3ccccc3c2=O)cc1,val,5,1,1,58228 +neg,NEG-C012628,Cc1ccc(S(C)(=O)=O)cc1C(=O)Nc1ccc(-c2nc3c(F)cccc3[nH]2)cc1,val,8,1,1,329162 +neg,NEG-C012630,Cc1ccc(S(N)(=O)=O)c(C(=O)NCC2CC2)c1,val,7,1,1,29390 +neg,NEG-C012639,Cc1ccc2[nH]c(-c3nc(CCN(C)C(=O)c4cncc(Br)c4)no3)cc2c1,val,5,1,1,277082 +neg,NEG-C012642,Cc1ccc2[nH]c(C(=O)O)c(C)c2c1,val,5,1,1,447829 +neg,NEG-C012652,Cc1ccc2[nH]cc(CCNC(=O)C3CCCN(C(=O)c4[nH]c(C)cc4C)C3)c2c1,val,8,1,1,370266 +neg,NEG-C012655,Cc1ccc2[nH]cc(CCNC(=O)CSc3ccccc3)c2c1,val,6,1,1,253364 +neg,NEG-C012657,Cc1ccc2c(=O)c(C(=O)N3CCC(N4CCCC4)C3)c[nH]c2n1,val,4,1,1,225073 +neg,NEG-C012665,Cc1ccc2c(CC(=O)N3CCCC(C(=O)O)C3)coc2c1C,val,5,1,1,222827 +neg,NEG-C012676,Cc1ccc2c(c1)C(=O)N(C(C)C(=O)Nc1ccc(F)c(NS(C)(=O)=O)c1)C2=O,val,8,1,1,245747 +neg,NEG-C012682,Cc1ccc2c(c1)CC(C(=O)O)S2(=O)=O,val,5,1,1,1020 +neg,NEG-C012683,Cc1ccc2c(c1)CCC(C(=O)Nc1ccc(C(N)=O)cc1)O2,val,5,1,1,210112 +neg,NEG-C012687,Cc1ccc2c(c1)NC(=O)C(CC(=O)NCCCN(C)C)S2,val,7,1,1,150509 +neg,NEG-C012689,Cc1ccc2c(c1)NC(SCc1ccccc1Cl)=NS2(=O)=O,val,8,1,1,85239 +neg,NEG-C012695,Cc1ccc2cc(-c3nc4ccccc4cc3C(=O)O)oc2c1,val,5,1,1,532375 +neg,NEG-C012706,Cc1ccc2nc(C)c(C(=O)N/N=C/c3cccnc3)cc2c1,val,13,1,2,528002 +neg,NEG-C012707,Cc1ccc2nc(C)cc(C(=O)NC3CCC(=O)NC3=O)c2c1,val,8,1,1,167569 +neg,NEG-C012714,Cc1ccc2nc(NC(=O)C3CCN(S(=O)(=O)c4cn(C(C)C)cn4)CC3)sc2c1,val,6,1,1,295657 +neg,NEG-C012725,Cc1ccc2ncn(CC(=O)O)c2c1,val,8,1,1,274 +neg,NEG-C012739,Cc1ccc2onc(CC(=O)Nc3ccc4ccccc4c3)c2c1,val,8,1,1,537196 +neg,NEG-C012741,Cc1ccc2scc(CC(=O)O)c2c1,val,5,1,1,10943 +neg,NEG-C012753,Cc1cccc(-c2nc(C(=O)O)c(C)[nH]2)c1,val,8,1,1,24043 +neg,NEG-C012768,Cc1cccc(/C=N/Nc2cc(N3CCOCC3)n3nc(-c4ccncc4)cc3n2)c1,val,5,1,1,352894 +neg,NEG-C012782,Cc1cccc(C(=O)NC2CCC(C(=O)O)C2)c1,val,8,1,1,70004 +neg,NEG-C012790,Cc1cccc(C(=O)NNC(=O)c2cccc(Br)c2)c1,val,5,1,1,84927 +neg,NEG-C012792,Cc1cccc(C(=O)Nc2c(-c3ccccc3)nc3cc(C)ccn23)c1,val,6,1,1,330403 +neg,NEG-C012794,Cc1cccc(C(=O)Nc2c(C(=O)N3CCN(c4ccccn4)CC3)[nH]c3ccccc23)c1,val,8,1,1,384715 +neg,NEG-C012825,Cc1cccc(C)c1NC(=O)Cn1cnc2onc(C)c2c1=O,val,8,1,1,128259 +neg,NEG-C012833,Cc1cccc(C)c1NS(=O)(=O)c1ccc(C2CNC(=O)C2)cc1,val,8,1,1,217658 +neg,NEG-C012839,Cc1cccc(C2(C(=O)N3CCC(S(N)(=O)=O)C3)CC2)c1,val,8,1,1,459493 +neg,NEG-C012840,Cc1cccc(C2(CNC(=O)CC3C=CS(=O)(=O)C3)CCCC2)c1,val,1,1,1,480702 +neg,NEG-C012847,Cc1cccc(CC(=O)NCCCc2cnc3ncnn3c2)c1,val,10,1,2,176838 +neg,NEG-C012849,Cc1cccc(CC(=O)Nc2ccc(C)c(N3CCCCC3=O)c2)c1,val,4,1,1,317495 +neg,NEG-C012853,Cc1cccc(CCNC(=S)Nc2ccc3nc(N4CCN(C)CC4)cc(C)c3c2)c1,val,8,1,1,495322 +neg,NEG-C012860,Cc1cccc(CS(=O)(=O)NCc2cncc(-c3ccoc3)c2)c1,val,8,1,1,210461 +neg,NEG-C012863,Cc1cccc(CS(=O)(=O)Nc2cnc3cc(C)nn3c2)c1,val,8,1,1,94165 +neg,NEG-C012869,Cc1cccc(N(CC(=O)N/N=C/c2ccc(C)c(C)c2C)S(C)(=O)=O)c1C,val,8,1,1,323056 +neg,NEG-C012890,Cc1cccc(NC(=O)Cn2nc(C(F)(F)F)c(Cl)c2C)c1Cl,val,8,1,1,57055 +neg,NEG-C012893,Cc1cccc(NC(=O)N2CCCC(C(=O)O)C2)c1,val,8,1,1,71625 +neg,NEG-C012897,Cc1cccc(NC(=O)N2CCc3nc(-c4ccc(F)cc4)ncc3C2)c1C,val,5,1,1,332662 +neg,NEG-C012898,Cc1cccc(NC(=O)NC(C)c2nc(C(F)(F)F)n[nH]2)c1F,val,8,1,1,40091 +neg,NEG-C012905,Cc1cccc(NC(=O)OC(C)(C)C)c1C(=O)O,val,5,1,1,47891 +neg,NEG-C012917,Cc1cccc(NC2=NC(=S)N(c3cccc(C(=O)O)c3)C23CCCCC3)c1,val,8,1,1,336028 +neg,NEG-C012920,Cc1cccc(NS(=O)(=O)c2ccc(Br)c3ccccc23)n1,val,5,1,1,118289 +neg,NEG-C012921,Cc1cccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)c1,val,5,1,1,91666 +neg,NEG-C012934,Cc1cccc(OCC(=O)NCC(c2ccccc2)c2c[nH]c3ccccc23)c1,val,5,1,1,375446 +neg,NEG-C012939,Cc1cccc(OCC(=O)Nc2ccc3c(c2)C(=O)NCCO3)c1,val,5,1,1,210922 +neg,NEG-C012955,Cc1cccc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3ccc(-c4nc(NC5CCOCC5)ncc4Cl)cc3C2=O)c1,val,2,1,1,497834 +neg,NEG-C012961,Cc1cccc2c(=O)n(CC(=O)O)cnc12,val,8,1,1,10634 +neg,NEG-C012965,Cc1cccc2c1CC(C(=O)O)O2,val,5,1,1,785 +neg,NEG-C012972,Cc1cccc2nc(C(=O)N3CCCC(C(C)(C)C(=O)O)C3)cn12,val,5,1,1,228026 +neg,NEG-C012975,Cc1cccc2sc(NC(=O)COc3ccc4ccccc4c3)nc12,val,5,1,1,275466 +neg,NEG-C012977,Cc1cccc2sc(NC(=O)c3nccc(C(F)(F)F)n3)nc12,val,8,1,1,80668 +neg,NEG-C012982,Cc1ccccc1-c1cccc(COc2ccc(OCC(=O)O)c(F)c2)c1,val,5,1,1,544709 +neg,NEG-C012988,Cc1ccccc1-c1nnc(NC(=O)Cc2ccc(F)cc2)s1,val,8,1,1,521971 +neg,NEG-C013000,Cc1ccccc1C(=O)NC(=S)Nc1sc(C)c(C)c1C(N)=O,val,8,1,1,130884 +neg,NEG-C013001,Cc1ccccc1C(=O)NC1(C(=O)O)CCCCC1,val,8,1,1,104594 +neg,NEG-C013002,Cc1ccccc1C(=O)NC1CCC(C(=O)O)C1,val,5,1,1,69974 +neg,NEG-C013015,Cc1ccccc1C(=O)Nc1ccc(C(=O)NNC(=O)C2CC2)cc1,val,8,1,1,533544 +neg,NEG-C013019,Cc1ccccc1C(=O)Nc1ccccc1NC(=O)c1ccccc1C,val,7,1,1,331396 +neg,NEG-C013044,Cc1ccccc1Cn1ccc(NC(=O)CCCC(=O)O)n1,val,8,1,1,138490 +neg,NEG-C013048,Cc1ccccc1N1CC(C(=O)O)CCC1=O,val,8,1,1,44082 +neg,NEG-C013060,Cc1ccccc1NC(=O)N1CCN(c2nccs2)C(=O)C1,val,8,1,1,94126 +neg,NEG-C013073,Cc1ccccc1NC(=O)c1cnn2c1NC1=C(C(=O)CCC1)C2c1ccc(C(=O)O)cc1,val,6,1,1,374547 +neg,NEG-C013076,Cc1ccccc1NC(C(=O)O)c1ccc(Cl)cc1,val,5,1,1,87209 +neg,NEG-C013083,Cc1ccccc1OCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O,val,8,1,1,282634 +neg,NEG-C013084,Cc1ccccc1OCC(=O)NC1CC(=O)N(c2ccc(F)cc2)C1,val,5,1,1,248777 +neg,NEG-C013112,Cc1ccn(CC(=O)NNC(=S)NCc2ccccc2)n1,val,8,1,1,454609 +neg,NEG-C013113,Cc1ccn(CC(=O)O)c(=O)c1,val,3,1,1,438968 +neg,NEG-C013116,Cc1ccn2c(C(=O)N/N=C/c3cn(-c4ccccc4)nc3-c3cccs3)c(C)nc2c1,val,5,1,1,548579 +neg,NEG-C013117,Cc1ccn2c(C(=O)NN=Cc3ccc(Cl)cc3)c(C)nc2c1,val,2,1,1,161363 +neg,NEG-C013120,Cc1ccnc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(F)c(Cl)nc21,val,12,1,2,461437 +neg,NEG-C013122,Cc1ccnc(N2CCN(c3nc(C(C)C)c(F)c(=O)[nH]3)CC2)n1,val,1,1,1,145201 +neg,NEG-C013130,Cc1ccnc2sc(C(=O)O)c(C)c12,val,5,1,1,9713 +neg,NEG-C013132,Cc1ccncc1NC(=O)C(C)c1cccc(C#N)c1,val,8,1,1,123871 +neg,NEG-C013135,Cc1ccncc1NC(=O)Cc1cc(Cl)c2c(c1)OCCO2,val,5,1,1,516216 +neg,NEG-C013143,Cc1ccoc1CN1CCc2c(cccc2C(=O)O)C1,val,4,1,1,132515 +neg,NEG-C013144,Cc1ccsc1/C=N/NC(=O)c1cc(C(C)C)cc(C(C)C)c1O,val,3,1,1,535566 +neg,NEG-C013159,Cc1cn(-c2ccc(Cl)cc2)nc1NC(=O)C1CCNC(=O)C1,val,5,1,1,129819 +neg,NEG-C013163,Cc1cn(C(C)(C)C(=O)O)nc1C(F)(F)F,val,8,1,1,439960 +neg,NEG-C013168,Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)nc1N,val,5,1,1,4983 +neg,NEG-C013170,Cc1cn([C@H]2C[C@H](F)[C@@H](CO)O2)c(=O)[nH]c1=O,val,5,1,1,3152 +neg,NEG-C013181,Cc1cn[nH]c1CNC1CCc2nc(-c3ccc(F)cc3F)cn2C1,val,5,1,1,212829 +neg,NEG-C013182,Cc1cn[nH]c1NC(=O)Nc1ccc(Cn2ccccc2=O)cc1,val,8,1,1,168698 +neg,NEG-C013183,Cc1cnc(-c2ccc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3F)c3c2C(=O)NC3)[nH]1,val,4,1,1,383167 +neg,NEG-C013185,Cc1cnc(-c2ccccc2C(C)C)nc1NCc1ccc(-n2ccnn2)cc1,val,5,1,1,353977 +neg,NEG-C013186,Cc1cnc(-c2cnc(NCCNc3ccc(C#N)cn3)nc2-c2ccc(Cl)cc2Cl)[nH]1,val,4,1,1,488991 +neg,NEG-C013192,Cc1cnc(C2=NC(C)(C(C)C)C(=O)N2)c(C(=O)O)c1,val,5,1,1,68986 +neg,NEG-C013195,Cc1cnc(NC(=O)CC2(Cn3cnnn3)CCCCC2)s1,val,8,1,1,76273 +neg,NEG-C013199,Cc1cnc(NC(=O)c2c[nH]c3c(F)cccc3c2=O)s1,val,16,1,2,453204 +neg,NEG-C013225,Cc1cnn(C)c1S(=O)(=O)NCC(Cc1ccccn1)C(=O)O,val,8,1,1,454767 +neg,NEG-C013226,Cc1cnn(C)c1S(=O)(=O)NCC(Oc1ccc(F)cc1)C(=O)O,val,8,1,1,66117 +neg,NEG-C013236,Cc1cnn(CCC(=O)NNC(=S)Nc2ccccc2)c1,val,8,1,1,454601 +neg,NEG-C013240,Cc1coc(C(=O)NC2CCOC3(C2)CC(C(=O)O)C3)c1,val,5,1,1,104935 +neg,NEG-C013258,Cc1csc(C(=O)NCC2(O)CCC(F)(F)CC2)c1,val,8,1,1,508064 +neg,NEG-C013265,Cc1csc(C(C)NC(=O)N2CCN(c3ccc(C#N)cn3)CC2)n1,val,5,1,1,525184 +neg,NEG-C013267,Cc1csc(C(F)(F)C(=O)O)n1,val,5,1,1,429559 +neg,NEG-C013270,Cc1csc(NC(=O)C2=C(O)c3sc(Cl)cc3S(=O)(=O)N2C)n1,val,5,1,1,21640 +neg,NEG-C013276,Cc1csc(NC(=O)CSc2nc(-c3ccccc3)cs2)n1,val,5,1,1,86152 +neg,NEG-C013280,Cc1csc(SCC(=O)Nc2nc3ccccc3s2)n1,val,8,1,1,451125 +neg,NEG-C013291,Cc1n[nH]c(C)c1CC(=O)N1Cc2ccccc2C(C(=O)O)C1,val,5,1,1,175425 +neg,NEG-C013305,Cc1n[nH]c(C)c1S(=O)(=O)N1CCOc2ccc(Cl)cc21,val,8,1,1,507326 +neg,NEG-C013309,Cc1n[nH]c(SCC(=O)Nc2c(Cl)cccc2Cl)nc1=O,val,8,1,1,21537 +neg,NEG-C013312,Cc1n[nH]c(SCC(=O)Nc2ccccc2)nc1=O,val,8,1,1,24585 +neg,NEG-C013318,Cc1nc(-c2c[nH]c(C(=O)O)c2)cs1,val,5,1,1,445542 +neg,NEG-C013322,Cc1nc(-c2cc(S(=O)(=O)NCC(=O)NCc3ccccc3Cl)c(C)s2)no1,val,8,1,1,522980 +neg,NEG-C013328,Cc1nc(-c2ccc(NC(=O)C3CC=CCC3C(=O)O)cc2)cs1,val,8,1,1,210524 +neg,NEG-C013333,Cc1nc(-c2cccc(NC(=O)Cc3ccc(Cl)cc3)c2)cs1,val,8,1,1,201427 +neg,NEG-C013334,Cc1nc(-c2cccc(NC(=O)NC(C)CN3CCCC3=O)c2)n[nH]1,val,8,1,1,189015 +neg,NEG-C013339,Cc1nc(-c2cccc(NC(=O)c3ccc(=O)[nH]n3)c2)n[nH]1,val,8,1,1,58292 +neg,NEG-C013349,Cc1nc(-c2ccccc2)sc1C(=O)O,val,5,1,1,20868 +neg,NEG-C013359,Cc1nc(-c2cccs2)ccc1C(=O)NC1CCC(=O)NC1=O,val,5,1,1,516329 +neg,NEG-C013367,Cc1nc(-n2cccc2)sc1C(=O)NCCn1cccn1,val,8,1,1,64602 +neg,NEG-C013369,Cc1nc(-n2cccc2)sc1C(=O)N[C@@H](CCCNC(N)=O)C(=O)O,val,5,1,1,104244 +neg,NEG-C013383,Cc1nc(C(=O)NC2CCS(=O)(=O)C2)cc(C(F)(F)F)n1,val,8,1,1,504258 +neg,NEG-C013394,Cc1nc(C(C)(C)C)[nH]c(=O)c1C(=O)NC(C)c1ncn[nH]1,val,8,1,1,76117 +neg,NEG-C013395,Cc1nc(C(C)(C)NC(=O)c2cc(C3CCCCC3)[nH]n2)no1,val,5,1,1,151476 +neg,NEG-C013409,Cc1nc(C)c(C(=O)Nc2ccc(OCC(=O)O)cc2C)s1,val,8,1,1,93704 +neg,NEG-C013410,Cc1nc(C)c(C(=O)Nc2nc(-c3ccc(C)c(C)c3)cs2)s1,val,4,1,1,168605 +neg,NEG-C013412,Cc1nc(C)c(S(=O)(=O)Nc2ccc3c(c2)COC3)s1,val,8,1,1,42231 +neg,NEG-C013417,Cc1nc(C)n(C(C)CNS(=O)(=O)c2ccc(Cl)cc2)n1,val,8,1,1,46597 +neg,NEG-C013422,Cc1nc(C2CC2)oc1C(=O)Nc1nc(CN2CCOCC2)cs1,val,1,1,1,143814 +neg,NEG-C013433,Cc1nc(C2CCN(C)CC2)c2n1CCN(C(=O)Cn1cnnn1)C2,val,4,1,1,153159 +neg,NEG-C013434,Cc1nc(C2CCN(CC(=O)NCc3ccc(C)c(F)c3)C2)n[nH]1,val,8,1,1,186288 +neg,NEG-C013435,Cc1nc(C2CCOC2)sc1C(=O)O,val,5,1,1,440643 +neg,NEG-C013445,Cc1nc(CC(C)C)oc1C(=O)O,val,5,1,1,442131 +neg,NEG-C013450,Cc1nc(CNC(=O)C2CCCc3ccccc32)sc1C(=O)O,val,5,1,1,467964 +neg,NEG-C013454,Cc1nc(Cl)sc1C(=O)Nc1ccc(C(C)(C)C)cc1,val,5,1,1,95184 +neg,NEG-C013456,Cc1nc(Cl)sc1C(=O)Nc1cccc2ccccc12,val,5,1,1,82361 +neg,NEG-C013471,Cc1nc(N2CCCC2)nc(C)c1NS(=O)(=O)c1cccs1,val,8,1,1,72273 +neg,NEG-C013474,Cc1nc(N2CCN(C(=O)c3ccc(COC(C)C)o3)CC2)[nH]c(=O)c1F,val,16,1,2,227230 +neg,NEG-C013476,Cc1nc(N2CCN(C)CC2)nc(C)c1NC(=O)Nc1ccccc1,val,5,1,1,232334 +neg,NEG-C013477,Cc1nc(N2CCN(C)CC2)nc(C)c1NC(=O)c1cccc(F)c1,val,4,1,1,224124 +neg,NEG-C013492,Cc1nc(NC(=O)OC(C)(C)C)ncc1C(=O)O,val,5,1,1,16569 +neg,NEG-C013495,Cc1nc(NC(=S)NC(=O)c2ccco2)sc1C(=O)N(C)C,val,5,1,1,42407 +neg,NEG-C013503,Cc1nc(NC2CCN(C3CCOCC3)C2)cc(C(F)(F)F)n1,val,4,1,1,107929 +neg,NEG-C013515,Cc1nc(NCc2ccc(-c3cccc(Cl)c3C)o2)n[nH]1,val,5,1,1,89416 +neg,NEG-C013527,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(C(=O)CCCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)(C)C)CC2)n1,val,6,1,1,424926 +neg,NEG-C013534,Cc1nc([C@@H]2CCCN2S(=O)(=O)Cc2cccc(F)c2)n[nH]1,val,8,1,1,68452 +neg,NEG-C013537,Cc1nc([C@@H]2CN(S(=O)(=O)N3CCCCC3)C[C@H]2C2CC2)n[nH]1,val,8,1,1,515214 +neg,NEG-C013546,Cc1nc2c([nH]1)CC(C(=O)NCCCN1CCOCC1)CC2,val,3,1,1,465174 +neg,NEG-C013549,Cc1nc2c(c(=O)[nH]1)CN(c1ncnc3sc(C)c(C)c13)C2,val,5,1,1,513057 +neg,NEG-C013551,Cc1nc2c(c(C)nn2C)c(C)c1CCC(=O)O,val,4,1,1,46839 +neg,NEG-C013556,Cc1nc2c3ccccc3nn2c(C)c1CCC(=O)N1CCCC1C(=O)O,val,8,1,1,287693 +neg,NEG-C013574,Cc1nc2ccc(C(=O)O)cc2[nH]1,val,5,1,1,445217 +neg,NEG-C013583,Cc1nc2ccc(NC(=O)c3cc(N4CCOCC4)ncn3)cc2[nH]1,val,4,1,1,173320 +neg,NEG-C013592,Cc1nc2ccccc2c(=O)n1CC(=O)O,val,8,1,1,10647 +neg,NEG-C013601,Cc1nc2ccccc2n1Cc1nc2ccccc2n1CC(N)=O,val,5,1,1,528799 +neg,NEG-C013605,Cc1nc2ccccn2c(=O)c1Cc1nnc(SCc2cc(=O)c3cccc(C)c3[nH]2)n1C,val,5,1,1,364127 +neg,NEG-C013631,Cc1nc2sc(C(c3cccs3)N3CCN(C)CC3)c(O)n2n1,val,13,1,2,104382 +neg,NEG-C013637,Cc1ncc(-c2ccc(NS(=O)(=O)c3ccccc3C)cc2)o1,val,8,1,1,466490 +neg,NEG-C013640,Cc1ncc(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)[nH]1,val,8,1,1,130323 +neg,NEG-C013651,Cc1ncc(CNC(=O)c2ccc(-n3cnnn3)cc2Cl)s1,val,5,1,1,36666 +neg,NEG-C013654,Cc1ncc(CO)c(CO)c1O,val,15,1,1,435613 +neg,NEG-C013655,Cc1ncc(COP(=O)(O)O)c(CN(CCN(CC(=O)O)Cc2c(COP(=O)(O)O)cnc(C)c2O)CC(=O)O)c1O,val,12,1,1,546497 +neg,NEG-C013657,Cc1ncc(Cl)cc1NCc1ccc(C(=O)NC(CC2CCCC2)C(=O)NC2CC2)s1,val,16,1,2,358504 +neg,NEG-C013679,Cc1nccc(NC2CCN(c3ccc(Cl)cc3)C2)n1,val,5,1,1,95219 +neg,NEG-C013695,Cc1nccn1CC1CCN(C(=O)Nc2cccs2)CC1,val,8,1,1,107023 +neg,NEG-C013698,Cc1ncn(CC(=O)NCc2ccc(-c3cccnc3)nc2)c(=O)c1C,val,8,1,1,250229 +neg,NEG-C013699,Cc1ncn(CC(=O)NCc2cncc(-c3ccco3)c2)c(=O)c1C,val,5,1,1,529344 +neg,NEG-C013700,Cc1ncn2ccc(C(=O)O)cc12,val,5,1,1,445237 +neg,NEG-C013704,Cc1ncnc(N2CCN(c3nc4ccccc4[nH]3)CC2)c1F,val,8,1,1,130668 +neg,NEG-C013707,Cc1ncsc1-c1c[nH]cc1C(=O)O,val,5,1,1,445519 +neg,NEG-C013710,Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](N)C(C)(C)C)cc1,val,5,1,1,360141 +neg,NEG-C013728,Cc1nn(-c2cccc(Cl)c2)c(C(F)F)c1C(=O)O,val,8,1,1,506510 +neg,NEG-C013733,Cc1nn(-c2ccccc2)c2[nH]c(=O)c(C#N)c(-c3cccs3)c12,val,6,1,1,471828 +neg,NEG-C013743,Cc1nn(-c2ccccn2)c(C)c1CCNC(=O)c1ccncc1,val,6,1,1,214559 +neg,NEG-C013752,Cc1nn(C(C)CC(=O)O)c(C)c1Br,val,5,1,1,441540 +neg,NEG-C013756,Cc1nn(C)c(=O)c(C(=O)Nc2cc(C3CCCOC3)nn2C)c1C,val,3,1,1,191359 +neg,NEG-C013763,Cc1nn(C)c(C)c1-c1cc(C(=O)N2CCOC(c3ccccc3)C2)[nH]n1,val,8,1,1,290400 +neg,NEG-C013764,Cc1nn(C)c(C)c1-c1cc(C(=O)NCC(F)(F)F)[nH]n1,val,8,1,1,26455 +neg,NEG-C013767,Cc1nn(C)c(C)c1C(=O)N1CCOc2ccccc2C1C(=O)O,val,5,1,1,176259 +neg,NEG-C013771,Cc1nn(C)c(C)c1C(=O)NCCn1cc(-c2ccoc2)cn1,val,4,1,1,140015 +neg,NEG-C013776,Cc1nn(C)c(C)c1CC(=O)N[C@@H]1CC(=O)N(C2CC2)[C@H]1c1ccnn1C,val,8,1,1,269475 +neg,NEG-C013780,Cc1nn(C)c(C)c1CNC(=O)c1[nH]c2ccccc2c1NC(=O)c1ccc(Cl)cc1,val,6,1,1,350480 +neg,NEG-C013785,Cc1nn(C)c(C)c1S(=O)(=O)NCC(C)(O)c1cccs1,val,8,1,1,50349 +neg,NEG-C013791,Cc1nn(C)c2[nH]c(=O)c(CCC(=O)NCC(=O)N3CCCCC3)c(C)c12,val,8,1,1,536522 +neg,NEG-C013794,Cc1nn(C)c2nc(NNC(=O)Nc3cc(Cl)nc(Cl)c3)cc(C(C)C)c12,val,8,1,1,173859 +neg,NEG-C013799,Cc1nn(C)c2sc(C(=O)N3CCC(CC(=O)O)C3)cc12,val,8,1,1,69057 +neg,NEG-C013801,Cc1nn(C)cc1-c1ccn(CC(=O)O)n1,val,8,1,1,2710 +neg,NEG-C013810,Cc1nn(C)cc1S(=O)(=O)Nc1ccc(Cl)c(Cl)c1,val,15,1,2,11149 +neg,NEG-C013815,Cc1nn(CC(=O)NCCc2c[nH]c3ccc(Cl)cc23)c(=O)c2noc(C)c12,val,5,1,1,533242 +neg,NEG-C013819,Cc1nn(CC(=O)O)cc1-c1ccccc1,val,5,1,1,24070 +neg,NEG-C013820,Cc1nn(CC(=O)O)cc1Cl,val,6,1,1,430030 +neg,NEG-C013831,Cc1nn(CCNC(=O)c2ccccc2S(=O)(=O)C(F)F)c(C)c1-c1ccsc1,val,5,1,1,248577 +neg,NEG-C013845,Cc1nn(Cc2ccc(F)cc2)c2sc(C(=O)NCCc3ccc(=O)[nH]c3)cc12,val,5,1,1,306771 +neg,NEG-C013866,Cc1nnc(CN(C)C(C(=O)O)c2ccccc2)s1,val,5,1,1,43455 +neg,NEG-C013874,Cc1nnc(N2CC(NC(=O)NCc3ccc(Cl)cc3)C2)s1,val,3,1,1,65460 +neg,NEG-C013876,Cc1nnc(N2CC(NC(=O)c3c(F)cccc3F)C2)s1,val,5,1,1,37987 +neg,NEG-C013894,Cc1nnc(NC(=O)Nc2ccc(Cl)c(Cl)c2)s1,val,8,1,1,7606 +neg,NEG-C013897,Cc1nnc(NC(=O)c2nn(-c3ccc(Cl)cc3)ccc2=O)s1,val,4,1,1,453177 +neg,NEG-C013898,Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1,val,13,1,1,439653 +neg,NEG-C013910,Cc1nnc2ccc(C(=O)Nc3cccc4ncccc34)nn12,val,8,1,1,117753 +neg,NEG-C013920,Cc1nnc2n1CC(C(=O)O)C2,val,5,1,1,434253 +neg,NEG-C013921,Cc1nnc2n1CC(C(=O)O)CC2,val,5,1,1,435291 +neg,NEG-C013922,Cc1nnc2n1CC(C(=O)O)N(C(=O)CC(C)Cc1ccc(Cl)cc1)C2,val,5,1,1,474562 +neg,NEG-C013925,Cc1nnc2sc(-c3cccc(NC(=O)c4cccnc4)c3)nn12,val,4,1,1,515562 +neg,NEG-C013932,Cc1nnn(C)c1C(=O)O,val,8,1,1,427681 +neg,NEG-C013949,Cc1noc(-c2ccc(CSCCC(=O)O)cc2)c1NC(=O)OC(C)c1ccccc1Cl,val,5,1,1,351896 +neg,NEG-C013957,Cc1noc(C(F)(F)F)c1C(=O)NCC(C)(C)N1CCOCC1,val,5,1,1,511006 +neg,NEG-C013961,Cc1noc(C)c1-c1cc(Cl)c(Nc2ccccc2C(=O)NO)c(Cl)c1,val,4,1,1,201201 +neg,NEG-C013964,Cc1noc(C)c1-c1ccc(-c2cc(C(N)=O)c(NC(N)=O)s2)c(O[C@H]2CCNC2)c1,val,4,1,1,316206 +neg,NEG-C013974,Cc1noc(C)c1-c1cnc2c(-c3ccc(C(=O)O)cc3)cn([C@@H](C)c3ccccn3)c2c1,val,4,1,1,383696 +neg,NEG-C013977,Cc1noc(C)c1C(=O)NCC(c1ccoc1)N1CCSCC1,val,5,1,1,145777 +neg,NEG-C013995,Cc1noc(C)c1CC(=O)NCCn1cc(-c2ccoc2)cn1,val,5,1,1,135821 +neg,NEG-C014005,Cc1noc(C)c1CC(C)C(=O)O,val,4,1,1,442136 +neg,NEG-C014011,Cc1noc(C)c1CCC(=O)NCc1cccnc1-c1cccs1,val,5,1,1,213459 +neg,NEG-C014016,Cc1noc(C)c1CNC(=O)Cc1cccc(Cl)c1,val,5,1,1,509651 +neg,NEG-C014036,Cc1noc(C2CN(CC(=O)Nc3ccc(Cl)c(Cl)c3)C2)n1,val,8,1,1,60328 +neg,NEG-C014041,Cc1noc(CNC(=O)N2CCC[C@@H](C(=O)O)C2)n1,val,5,1,1,17644 +neg,NEG-C014073,Cc1nscc1C(=O)N(CCC(=O)O)CC1CCCO1,val,5,1,1,49007 +neg,NEG-C014074,Cc1oc(-c2[nH]ncc2C(=O)N(C)C)cc1S(=O)(=O)N1CCN(c2ccccc2)CC1,val,8,1,1,320755 +neg,NEG-C014078,Cc1oc(-c2[nH]ncc2C(=O)N2CCOCC2)cc1S(=O)(=O)Nc1cccc(F)c1,val,16,1,2,248919 +neg,NEG-C014085,Cc1oc(=O)c(C)c(O)c1C,val,8,1,1,501548 +neg,NEG-C014086,Cc1oc(=O)ccc1CCCC(=O)O,val,5,1,1,3022 +neg,NEG-C014089,Cc1oc(=O)oc1COC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1(C)C,val,5,1,1,316035 +neg,NEG-C014090,Cc1oc(C(=O)N2CCCCC2CC(=O)O)cc1S(C)(=O)=O,val,8,1,1,74923 +neg,NEG-C014097,Cc1oc(C)c(C(=O)Nc2cnn(CC(=O)O)c2)c1C,val,8,1,1,43609 +neg,NEG-C014099,Cc1oc(C)c(S(N)(=O)=O)c1C(=O)NCC(C(=O)N1CCOCC1)c1ccccc1,val,8,1,1,295242 +neg,NEG-C014104,Cc1oc2cc3oc(=O)c(CCC(=O)N[C@H](Cc4c[nH]c5ccccc45)C(=O)O)c(C)c3cc2c1C,val,5,1,1,398060 +neg,NEG-C014111,Cc1occc1C(=O)NC1(C(=O)O)CCC1,val,8,1,1,15074 +neg,NEG-C014133,Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1,val,8,1,1,547190 +neg,NEG-C014135,Cc1onc(-c2ccccc2)c1C(=O)Nc1nc2c(s1)CCCC2,val,5,1,1,207161 +neg,NEG-C014137,Cc1onc(-c2ccccc2)c1C(=O)O,val,5,1,1,21040 +neg,NEG-C014139,Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1ccc2c(c1)OCC(C)(C)C(=O)N2C,val,5,1,1,350435 +neg,NEG-C014141,Cc1onc(C(=O)N2CCN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)CC2)c1[N+](=O)[O-],val,4,1,1,489289 +neg,NEG-C014143,Cc1onc(C2CCCCC2)c1C(=O)O,val,5,1,1,16891 +neg,NEG-C014156,Cc1sc(-c2cc(C(F)(F)F)[nH]n2)cc1S(=O)(=O)N1CC=C(c2ccccc2)CC1,val,5,1,1,277384 +neg,NEG-C014159,Cc1sc(-c2cc(C(F)(F)F)on2)cc1S(=O)(=O)NCCC1=CCCCC1,val,8,1,1,174428 +neg,NEG-C014165,Cc1sc(-n2cnnn2)c(C(=O)NCc2ccccn2)c1C,val,4,1,1,62161 +neg,NEG-C014190,Cc1sc2[nH]c(=S)n(Cc3ccccc3)c(=O)c2c1C,val,6,1,1,88144 +neg,NEG-C014192,Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCCCCCNC(=O)COc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)c1nnc(C)n1-2,val,8,1,1,420570 +neg,NEG-C014200,Cc1sc2nc(CN3CCN4C(=O)NC(=O)C4C3)[nH]c(=O)c2c1C,val,8,1,1,97455 +neg,NEG-C014212,Cc1sccc1CC(=O)NS(=O)(=O)c1cc(Br)cc(C#N)c1,val,8,1,1,55928 +neg,NEG-C014213,Clc1c[nH]c2cc(Br)ccc12,val,8,1,1,436732 +neg,NEG-C014219,Clc1ccc(C2C=C(c3cccs3)Nc3nnnn32)cc1,val,5,1,1,55302 +neg,NEG-C014228,Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1,val,5,1,1,274417 +neg,NEG-C014231,Clc1ccc(SCCNc2ccc3nnnn3n2)cc1,val,8,1,1,505246 +neg,NEG-C014242,Clc1cccc(Cl)c1COc1cccc(CNc2ncn[nH]2)c1,val,8,1,1,119830 +neg,NEG-C014243,Clc1cccc(Nc2nc3nonc3nc2N2CCCCC2)c1,val,8,1,1,89593 +neg,NEG-C014250,Cn1/c(=N/NC(=O)Nc2ccc(Cl)cc2)sc2ccccc21,val,5,1,1,85335 +neg,NEG-C014264,Cn1c(=O)[nH]c2cc(C(=O)O)ccc21,val,5,1,1,445657 +neg,NEG-C014270,Cn1c(=O)[nH]c2ccc(C(=O)O)cc21,val,5,1,1,445678 +neg,NEG-C014276,Cn1c(=O)c(C#N)cn(Cc2ccc(Cl)c(Cl)c2)c1=O,val,1,1,1,54552 +neg,NEG-C014288,Cn1c(=O)c2[nH]cnc2n(C)c1=O,val,26,1,1,433924 +neg,NEG-C014292,Cn1c(=O)c2c(nc(NCc3cccnc3)n2Cc2cccc(Br)c2)n(C)c1=O,val,5,1,1,279050 +neg,NEG-C014301,Cn1c(=O)c2c(ncn2CCC(=O)Nc2ccncc2F)n(C)c1=O,val,5,1,1,512943 +neg,NEG-C014320,Cn1c(=O)n(C)c2cc(S(=O)(=O)NC(Cc3c[nH]c4ccccc34)C(=O)O)ccc21,val,5,1,1,283497 +neg,NEG-C014342,Cn1c(C(=O)O)cc2c(=O)n3ccccc3nc21,val,3,1,1,35363 +neg,NEG-C014354,Cn1c(CCNC(=O)c2cc(-c3ccccn3)n[nH]2)nc2ccccc21,val,8,1,1,247491 +neg,NEG-C014355,Cn1c(CCNC(=O)c2ccc(C(F)(F)F)cc2)nc2cccnc21,val,8,1,1,161779 +neg,NEG-C014356,Cn1c(CCNC(=O)c2cccc(C#N)c2)nnc1-c1ccccc1,val,8,1,1,243861 +neg,NEG-C014368,Cn1c(CSc2nc3ncnc(N)c3[nH]2)nc2ccccc21,val,9,1,1,59837 +neg,NEG-C014380,Cn1c(NC(=O)c2ccc(Br)o2)cc(=O)n(C)c1=O,val,8,1,1,10062 +neg,NEG-C014386,Cn1c(Nc2ccc(C(F)(F)F)cc2)nc2cc(Oc3ccnc(-c4ncc(C(F)(F)F)[nH]4)c3)ccc21,val,8,1,1,361553 +neg,NEG-C014390,Cn1c(SCC(=O)Nc2ncn[nH]2)nc2ccsc2c1=O,val,5,1,1,10894 +neg,NEG-C014419,Cn1cc(-c2cnc3ccc4ccc(CS(=O)(=O)NCc5ccccn5)cc4c(=O)c3c2)cn1,val,5,1,1,374202 +neg,NEG-C014427,Cn1cc(-c2ncccc2CNC(=O)c2cncc(F)c2)cn1,val,8,1,1,120770 +neg,NEG-C014430,Cn1cc(-c2nsc(NC(=O)c3ccn(CC(F)F)n3)n2)cn1,val,5,1,1,22452 +neg,NEG-C014437,Cn1cc(Br)cc(NC(=O)NC2(C(N)=O)CC2)c1=O,val,5,1,1,13921 +neg,NEG-C014468,Cn1cc(C(F)(F)F)nc1-c1cc(C(=O)NC2CC2)c(Cl)cc1F,val,3,1,1,455993 +neg,NEG-C014474,Cn1cc(C2C(C(=O)O)CC(=O)N2C(C)(C)C)cn1,val,8,1,1,50257 +neg,NEG-C014489,Cn1cc(CNCC2CCN(c3ncc(C(=O)NO)cn3)CC2)c2ccccc21,val,5,1,1,322285 +neg,NEG-C014491,Cn1cc(Cl)cc1C(=O)N1CCCC(C(C)(C)C(=O)O)C1,val,5,1,1,107691 +neg,NEG-C014493,Cn1cc(Cl)cc1C(=O)Nc1ccc(CCO)cc1,val,8,1,1,509646 +neg,NEG-C014496,Cn1cc(N2CCC(NS(=O)(=O)C3CC3)CC2)c(=O)n(C)c1=O,val,6,1,1,78402 +neg,NEG-C014528,Cn1cc(S(=O)(=O)Nc2cn(C)nc2C(F)(F)F)cn1,val,8,1,1,439402 +neg,NEG-C014529,Cn1cc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(F)c(Cl)c2)cn1,val,8,1,1,199743 +neg,NEG-C014533,Cn1cc([C@H]2[C@H](CNC(=O)c3cccc(C(=O)O)c3)CC(=O)N2C(C)(C)C)cn1,val,8,1,1,322093 +neg,NEG-C014543,Cn1ccc(C(=O)N2CCCCC2C(=O)O)cc1=O,val,8,1,1,45649 +neg,NEG-C014544,Cn1ccc(C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)n1,val,4,1,1,202288 +neg,NEG-C014558,Cn1ccc2cccc(S(=O)(=O)Nc3cnc(C4CC4)nc3)c21,val,8,1,1,127947 +neg,NEG-C014560,Cn1cccc1-c1noc(CNC(=O)CNC(=O)c2ccccc2)n1,val,8,1,1,169061 +neg,NEG-C014564,Cn1cccc1C(O)CCNC(=O)Nc1ccccc1Cl,val,5,1,1,98274 +neg,NEG-C014566,Cn1cccc1C(O)CCNC(=O)c1cccc(C(F)(F)F)c1,val,5,1,1,130236 +neg,NEG-C014577,Cn1ccnc1C(NC(=O)C1CC1c1ccc(C#N)cc1)c1ccccc1F,val,5,1,1,330298 +neg,NEG-C014581,Cn1ccnc1C1(CNC(=O)c2ccc(-n3cc[nH]c3=O)cc2)NC(=O)NC1=O,val,8,1,1,208136 +neg,NEG-C014583,Cn1ccnc1S(=O)(=O)C1CCN(C(=O)c2ccsc2)CC1,val,4,1,1,510259 +neg,NEG-C014585,Cn1cnc(-c2cccc(NC(=O)c3ccc(F)cc3)c2)n1,val,5,1,1,119220 +neg,NEG-C014593,Cn1cnc([N+](=O)[O-])c1Sc1ncnc2nc[nH]c12,val,13,1,1,444775 +neg,NEG-C014594,Cn1cnc2c(C(=O)N3CC(Oc4ccccc4)C3)[nH]nc2c1=O,val,5,1,1,124769 +neg,NEG-C014596,Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)O)cc21,val,13,1,2,80819 +neg,NEG-C014598,Cn1cnc2c(F)c(Nc3ccc(Br)cc3F)c(C(=O)O)cc21,val,8,1,1,80842 +neg,NEG-C014606,Cn1cncc1C(O)C(=O)O,val,5,1,1,430730 +neg,NEG-C014607,Cn1cncc1CC(=O)O,val,3,1,1,430578 +neg,NEG-C014615,Cn1cnnc1-c1cccc(NC(=O)CC(C)(C)CC(=O)O)c1,val,8,1,1,143692 +neg,NEG-C014619,Cn1nc(-c2ccc(C(F)(F)F)cc2)nc2c(=O)n(C)c(=O)nc1-2,val,5,1,1,55407 +neg,NEG-C014623,Cn1nc(-c2ccc(F)cc2)cc1C(=O)NCCc1ccoc1,val,8,1,1,164112 +neg,NEG-C014634,Cn1nc(-c2ccccc2Cl)nc1NC(=O)C1CCOCC1,val,8,1,1,95333 +neg,NEG-C014635,Cn1nc(-c2ccccc2NC(=O)c2ccc(-n3cccc3)cc2)ccc1=O,val,5,1,1,329474 +neg,NEG-C014638,Cn1nc(-c2ccccn2)cc1CNC(=O)Nc1ccccc1Cl,val,8,1,1,163533 +neg,NEG-C014640,Cn1nc(-c2cccnc2)cc1CNC(=O)CN1C(=O)CCC1=O,val,7,1,1,131977 +neg,NEG-C014643,Cn1nc(-c2ccco2)cc1NC(=O)N1CCOC2(CCCOC2)C1,val,8,1,1,525944 +neg,NEG-C014645,Cn1nc(-c2cccs2)cc1C(=O)NCc1ccc(F)cc1F,val,8,1,1,118863 +neg,NEG-C014649,Cn1nc(-c2ccncc2)cc1C(=O)O,val,5,1,1,9299 +neg,NEG-C014652,Cn1nc(-c2cnccn2)cc1CNC(=O)NCc1cccs1,val,5,1,1,94535 +neg,NEG-C014661,Cn1nc(C(=O)O)ccc1=O,val,4,1,1,429836 +neg,NEG-C014670,Cn1nc(C(F)(F)F)cc1-c1ccc(OCc2ccc(Cl)cc2)c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1O,val,8,1,1,495502 +neg,NEG-C014678,Cn1nc(C2CC2)c2c(C(=O)O)cc(C3CC3)nc21,val,8,1,1,64020 +neg,NEG-C014687,Cn1nc(CC(=O)Nc2ccc(Oc3ccncc3)c(Cl)c2)c2ccccc2c1=O,val,5,1,1,328505 +neg,NEG-C014689,Cn1nc(CNC(=O)Nc2ccccc2Cl)c2ccccc2c1=O,val,8,1,1,161435 +neg,NEG-C014697,Cn1nc2c(c1NC(=O)CSc1ccc(F)cc1)CCC2,val,8,1,1,93013 +neg,NEG-C014705,Cn1ncc(C(=O)Nc2ccc3oc(C(=O)O)cc3c2)c1C(F)F,val,5,1,1,82501 +neg,NEG-C014707,Cn1ncc(C(=O)O)c1C(F)(F)F,val,5,1,1,429619 +neg,NEG-C014708,Cn1ncc(C(=O)O)c1C(F)F,val,8,1,1,429766 +neg,NEG-C014713,Cn1ncc(CNC(=O)C2(C(=O)O)CC3(CCC3)C2)n1,val,5,1,1,49382 +neg,NEG-C014714,Cn1ncc(Cl)c1-c1cc(C(=O)N[C@H](CN)Cc2ccc(F)c(F)c2)oc1Cl,val,5,1,1,202830 +neg,NEG-C014715,Cn1ncc(Cl)c1-c1cc(C(=O)N[C@H](CN)Cc2ccc(F)c(F)c2)sc1Cl,val,5,1,1,472066 +neg,NEG-C014718,Cn1ncc(Cl)c1C(=O)NC1CCC(C(=O)O)CC1,val,5,1,1,28902 +neg,NEG-C014721,Cn1ncc(I)c1C(=O)NCc1cc(C(C)(C)C)n[nH]1,val,8,1,1,48697 +neg,NEG-C014732,Cn1ncc2c(=O)n(CC(=O)Nc3cccc(F)c3)nnc21,val,5,1,1,506743 +neg,NEG-C014745,Cn1ncc2c1CCN(C(=O)c1ccc(Cn3cc(Cl)cn3)cc1)C2C(N)=O,val,5,1,1,248449 +neg,NEG-C014748,Cn1ncc2ccc(F)c(C(=O)O)c21,val,5,1,1,502583 +neg,NEG-C014752,Cn1nccc1-c1ccc(CNC(=O)CSc2ccc(F)cc2)o1,val,8,1,1,522655 +neg,NEG-C014754,Cn1nccc1-c1ccc(CNC(=O)NC2CCOCC2)cn1,val,3,1,1,146569 +neg,NEG-C014756,Cn1nccc1-c1ccc(CNC(=O)c2ccc3ncsc3c2)o1,val,8,1,1,160065 +neg,NEG-C014763,Cn1nccc1-c1cncc(CNC(=O)Cc2ccc(F)cc2)c1,val,8,1,1,206534 +neg,NEG-C014771,Cn1nccc1C(=O)NCCc1nc(-c2cccc(Cl)c2)no1,val,5,1,1,87108 +neg,NEG-C014775,Cn1nccc1C(=O)Nc1nc(-c2cc3ccccc3o2)cs1,val,4,1,1,117628 +neg,NEG-C014786,Cn1nccc1NC(=O)NC(C)(CO)C1CCCCC1,val,5,1,1,79247 +neg,NEG-C014788,Cn1nccc1S(=O)(=O)N[C@@H]1Cc2ccccc2[C@H]1N,val,8,1,1,45955 +neg,NEG-C014791,Cn1nccc1[C@H]1CCCC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl,val,8,1,1,538631 +neg,NEG-C014793,Cn1ncnc1C(=O)N[C@@H]1CC(Cn2ccnc2-c2ccccc2)C[C@H]1O,val,4,1,1,534950 +neg,NEG-C014798,Cn1nnc(-c2ccc(OCC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)cc2)n1,val,5,1,1,486294 +neg,NEG-C014799,Cn1nnc(C(=O)O)c1C(F)(F)F,val,5,1,1,500637 +neg,NEG-C014813,Cn1nnc2ccc(-c3noc(CNC(=O)c4cccs4)n3)cc21,val,8,1,1,84434 +neg,NEG-C014815,Cn1nnc2cccc(C(=O)O)c21,val,8,1,1,437975 +neg,NEG-C014817,Cn1nncc1C(=O)NC1CCc2nnc(-c3ccc(F)cc3)n2C1,val,8,1,1,126793 +neg,NEG-C014830,Cn1nnnc1-c1cccc(S(=O)(=O)NC(=O)Cc2ccc(C(F)(F)F)cc2)c1,val,8,1,1,159361 +neg,NEG-C014833,Cn1nnnc1SCC(=O)Nc1ccc(Br)cn1,val,5,1,1,445960 +neg,NEG-C014840,FC(F)(F)C1(C(F)(F)F)N=C(c2ccccc2)NC(c2ccccc2)=N1,val,7,1,1,156129 +neg,NEG-C014847,FC(F)(F)c1cc(NCC2Cc3ccccc32)n2ncnc2n1,val,8,1,1,83603 +neg,NEG-C014857,FC(F)(F)c1ccccc1-c1nc(NCc2cccs2)c2ccccc2n1,val,8,1,1,274018 +neg,NEG-C014863,FC(F)(F)c1nc(NC2CCN(CC3CCCO3)CC2)c2ccccc2n1,val,5,1,1,261430 +neg,NEG-C014869,FC(F)(F)c1nnc2sc(-c3c[nH]c4ccccc34)nn12,val,8,1,1,34340 +neg,NEG-C014870,FC(F)(F)c1nnc2sc(-c3cc4ccccc4[nH]3)nn12,val,8,1,1,34332 +neg,NEG-C014873,FC(F)[C@@H]1Oc2ccccc2C[C@H]1c1nc(-c2ncn[nH]2)no1,val,8,1,1,508834 +neg,NEG-C014875,Fc1cc(CNc2ncnc3[nH]ncc23)ccc1Oc1cccnc1,val,5,1,1,465608 +neg,NEG-C014879,Fc1cc(F)cc(NC(=S)NCCN2CCOCC2)c1,val,8,1,1,46618 +neg,NEG-C014881,Fc1cc(F)cc(Nc2ccnc(Nc3cc(F)cc(F)c3)n2)c1,val,8,1,1,115912 +neg,NEG-C014884,Fc1ccc(-c2nc(-c3c(F)cccc3F)[nH]c2-c2ccncc2)cc1,val,8,1,1,481175 +neg,NEG-C014885,Fc1ccc(-c2nc(-c3ccc4ccccc4c3F)[nH]c2-c2ccncc2)cc1,val,5,1,1,361475 +neg,NEG-C014899,Fc1ccc(Nc2nc(-c3ccncc3)nc3ccccc23)cc1F,val,6,1,1,238680 +neg,NEG-C014901,Fc1ccc(Nc2nc(N3CCOCC3)c3[nH]cnc3n2)cc1,val,6,1,1,90233 +neg,NEG-C014902,Fc1ccc(Nc2nc(Nc3ccc(-c4nc5ccccc5[nH]4)cc3)nc(N3CCOCC3)n2)cc1,val,8,1,1,383877 +neg,NEG-C014913,Fc1cccc(F)c1-c1ccc(N2CCC(c3ncc[nH]3)CC2)nn1,val,5,1,1,528612 +neg,NEG-C014920,Fc1cncnc1NC1CN(c2cc(C(F)(F)F)ccn2)C1,val,4,1,1,36960 +neg,NEG-C014921,Ic1ccc(CSc2ncn[nH]2)cc1,val,5,1,1,559992 +neg,NEG-C014926,N#C/C(=C\c1ccc(O)c(O)c1)C(=O)NCc1ccccc1,val,5,1,1,159585 +neg,NEG-C014953,N#CC1C(=O)Nc2sc(C(=O)c3ccc(Br)cc3)c(N)c2C12CCCCC2,val,8,1,1,277034 +neg,NEG-C014955,N#CC1CCCC(CC(=O)O)C1,val,8,1,1,441929 +neg,NEG-C014973,N#C[C@@H](O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1,val,5,1,1,298404 +neg,NEG-C015006,N#Cc1c(Oc2ccc(F)c(NC(=O)Cc3cccc(C(F)(F)F)c3)c2)ccc2nc(NC(=O)C3CC3)sc12,val,8,1,1,390554 +neg,NEG-C015016,N#Cc1cc(Br)cc(S(=O)(=O)NC(=O)Cc2ccn(CC(F)(F)F)n2)c1,val,8,1,1,55042 +neg,NEG-C015018,N#Cc1cc(C(=O)Nc2cccc(CN3CCCC3=O)c2)cnc1C(F)(F)F,val,8,1,1,239987 +neg,NEG-C015033,N#Cc1cc2cc(CN3CCC(Nc4ncnc5sc(CC(F)(F)F)cc45)CC3)ccc2[nH]1,val,8,1,1,349770 +neg,NEG-C015034,N#Cc1cc2ccccc2c(-c2c(O)c(C#N)cc3ccccc23)c1O,val,6,1,1,327892 +neg,NEG-C015039,N#Cc1ccc(/C=N/NC(=O)c2sc3ccccc3c2Cl)cc1,val,8,1,1,465448 +neg,NEG-C015057,N#Cc1ccc(CNC(=O)c2ccccc2OC(F)F)c(F)c1,val,8,1,1,116472 +neg,NEG-C015059,N#Cc1ccc(COc2cccc(C3CCN(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1,val,5,1,1,408578 +neg,NEG-C015064,N#Cc1ccc(F)c(CSc2nc(O)cc(=O)n2C2CCCC2)c1,val,8,1,1,522599 +neg,NEG-C015068,N#Cc1ccc(NC(=O)CSc2ccc(Br)cc2)cc1,val,8,1,1,82014 +neg,NEG-C015071,N#Cc1ccc(NC(=O)Nc2ccccc2Br)c2n[nH]nc12,val,5,1,1,80400 +neg,NEG-C015073,N#Cc1ccc(NC(=O)c2cccc(C(=O)Nc3ccc(C#N)c(C(F)(F)F)c3)c2)cc1C(F)(F)F,val,8,1,1,361441 +neg,NEG-C015077,N#Cc1ccc(NS(=O)(=O)c2cccc(-c3nc(-c4ccccc4)no3)c2)cc1,val,8,1,1,302672 +neg,NEG-C015085,N#Cc1ccc2[nH]cc(CCCCN3C(=O)c4ccccc4C3=O)c2c1,val,8,1,1,485693 +neg,NEG-C015090,N#Cc1ccc2ncnc(NCCc3ccccc3)c2c1,val,8,1,1,159870 +neg,NEG-C015108,N#Cc1ccccc1OCC(=O)N/N=C/c1ccc(I)o1,val,8,1,1,55568 +neg,NEG-C015121,N#Cc1cn[nH]c1NC(=O)COc1ccc(Cl)cc1Cl,val,8,1,1,450883 +neg,NEG-C015124,N#Cc1cnc2c(Cl)cc(NCc3cn(CCN4CCCCCC4)nn3)cc2c1Nc1ccc(F)c(Cl)c1,val,8,1,1,391870 +neg,NEG-C015127,N#Cc1cncc(S(=O)(=O)N(CCC(=O)O)C2CCCC2)c1,val,5,1,1,69316 +neg,NEG-C015143,N/C(=N\N=C\c1ccc(Cl)cc1)N/N=C/c1ccc(Cl)cc1,val,5,1,1,85084 +neg,NEG-C015145,N=C(N)c1ccc(N=NNc2ccc(C(=N)N)cc2)cc1,val,7,1,1,64680 +neg,NEG-C015146,N=C(N)c1ccc2cc(OC(=O)c3ccc(N=C(N)N)cc3)ccc2c1,val,10,1,1,244011 +neg,NEG-C015147,N=C(N)c1ccc2nc(-c3cc(CC(=O)N[C@@H](CC(=O)O)C(=O)O)cc(-c4cc(S(N)(=O)=O)ccc4O)c3O)[nH]c2c1,val,5,1,1,384318 +neg,NEG-C015151,N=C1S/C(=C\c2ccc(-c3ccc4c(c3)C(=O)NC4=O)o2)C(=O)N1c1ccc(Br)cc1,val,5,1,1,327879 +neg,NEG-C015154,NC(=O)C(Cc1ccccc1)NC(=O)CCC1CCNC1,val,5,1,1,150345 +neg,NEG-C015156,NC(=O)C(O)CNC(=O)c1cc(-c2ccco2)on1,val,5,1,1,11853 +neg,NEG-C015161,NC(=O)C1(N2CCCCC2)CCN(C(=O)c2cc3ccc4cccnc4c3[nH]2)CC1,val,3,1,1,492959 +neg,NEG-C015175,NC(=O)C1(O)CCN(C(=O)c2cccc3cc[nH]c23)CC1,val,8,1,1,96542 +neg,NEG-C015176,NC(=O)C1(O)CCN(C(=O)c2ccnc(OC3CCCCC3)c2)CC1,val,8,1,1,476743 +neg,NEG-C015177,NC(=O)C1(O)CCN(C(=O)c2scnc2C2CCCC2)CC1,val,8,1,1,108633 +neg,NEG-C015179,NC(=O)C1(O)CCN(c2nn3cc(C4CCCC4)nc3s2)CC1,val,8,1,1,460027 +neg,NEG-C015186,NC(=O)C1CCCN(c2ccc(C(=O)NCCn3cncn3)cc2)C1,val,4,1,1,189006 +neg,NEG-C015196,NC(=O)C1CCN(C(=O)c2ccc3[nH]ccc3c2)C1,val,5,1,1,63914 +neg,NEG-C015201,NC(=O)C1CCN(S(=O)(=O)c2cnn(-c3ccccc3)c2)c2ccccc21,val,5,1,1,478572 +neg,NEG-C015204,NC(=O)C1CN(C(=O)NCC2(c3ccc(Cl)cc3)CCC2)CCO1,val,5,1,1,469874 +neg,NEG-C015207,NC(=O)CCC(Nc1ncnc2ccccc12)C(=O)O,val,5,1,1,507453 +neg,NEG-C015208,NC(=O)CCNC(=O)c1ccc(NC(=O)c2csc(Nc3ccccn3)n2)cc1,val,8,1,1,478652 +neg,NEG-C015209,NC(=O)CCNC(=O)c1ccc2nc(N)sc2c1,val,5,1,1,13638 +neg,NEG-C015210,NC(=O)CCNCC(c1ccccc1Cl)c1c[nH]c2ccccc12,val,5,1,1,533851 +neg,NEG-C015218,NC(=O)COc1cccc(CNC(=O)N2CCCC2C(=O)NC2CC2)c1,val,5,1,1,231945 +neg,NEG-C015221,NC(=O)C[C@H](N)C(=O)O,val,5,1,1,424852 +neg,NEG-C015226,NC(=O)Cc1ccc(NC(=O)C2CCCC(C(=O)O)C2)cc1,val,8,1,1,142740 +neg,NEG-C015233,NC(=O)NC(=O)CCN1CCN(C(=O)c2ccsc2)CC1,val,5,1,1,452333 +neg,NEG-C015245,NC(=O)NCCC[C@@H](NC(=O)Cc1csc(-c2ccccc2)n1)C(=O)O,val,8,1,1,469571 +neg,NEG-C015247,NC(=O)NCCC[C@@H](NC(=O)Cn1c(-c2ccccc2)cc2ccccc21)C(=O)O,val,8,1,1,490485 +neg,NEG-C015248,NC(=O)NCCC[C@@H](NC(=O)Cn1ccc2cc(OCc3ccccc3)ccc21)C(=O)O,val,5,1,1,356309 +neg,NEG-C015254,NC(=O)NCCC[C@H](NC(=O)CCn1nnc2ccccc2c1=O)C(=O)O,val,5,1,1,144444 +neg,NEG-C015269,NC(=O)[C@@H]1C[C@]2(NC(=O)NC2=O)c2cc(F)ccc2O1,val,16,1,1,21870 +neg,NEG-C015272,NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](N)Cc1ccc(F)cc1,val,4,1,1,554812 +neg,NEG-C015275,NC(=O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1,val,5,1,1,455051 +neg,NEG-C015292,NC(=O)c1cc(S(=O)(=O)Nc2ccc3cc(C4CC4)[nH]c3c2)ccc1O,val,5,1,1,207705 +neg,NEG-C015301,NC(=O)c1ccc(C(=O)NCC2CCC(C(F)(F)F)CC2)s1,val,6,1,1,68252 +neg,NEG-C015308,NC(=O)c1ccc(NC(=O)N2CCc3ccccc3C2)cc1,val,5,1,1,167159 +neg,NEG-C015309,NC(=O)c1ccc(NC(=O)c2cc3cc([N+](=O)[O-])ccc3s2)cc1,val,5,1,1,116669 +neg,NEG-C015311,NC(=O)c1ccc2nc(-c3ccc(Oc4ccc(Cl)cc4)cc3)[nH]c2c1,val,6,1,1,273974 +neg,NEG-C015313,NC(=O)c1cccc(-c2cc(OC(=O)NC3CCCCC3)ccc2O)c1,val,8,1,1,483387 +neg,NEG-C015317,NC(=O)c1cccc(NC(=O)C2COc3ccccc32)c1,val,8,1,1,121008 +neg,NEG-C015319,NC(=O)c1cccc(NC(=O)c2c(-n3cccc3)sc3c2CCC3)c1,val,8,1,1,478174 +neg,NEG-C015329,NC(=O)c1ccccc1NS(=O)(=O)c1ccc(C(=O)O)cc1F,val,8,1,1,508882 +neg,NEG-C015344,NC(=O)c1nnn(Cc2cc(Cl)c(C(=O)c3ccc(Cl)cc3)c(Cl)c2)c1N,val,11,1,1,156441 +neg,NEG-C015350,NC(=S)c1cn(Cc2ccc(Cl)cc2)c2ccccc12,val,8,1,1,118679 +neg,NEG-C015361,NC(CCl)=NCCC[C@H](NC(=O)c1ccc(-c2ccccc2)cc1)c1nc2ccccc2[nH]1,val,1,1,1,384810 +neg,NEG-C015365,NC(COP(=O)(O)O)C(=O)O,val,8,1,1,419405 +neg,NEG-C015373,NC(N)=NCCCCC(=O)Nc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(=O)O)cc1,val,8,1,1,388766 +neg,NEG-C015378,NC(N)=NCCC[C@H](NC(=O)CCn1nnc2ccccc2c1=O)C(=O)O,val,5,1,1,147032 +neg,NEG-C015387,NC(N)=NS(=O)(=O)c1ccc(N)cc1,val,10,1,1,558074 +neg,NEG-C015408,NCC(=O)N[C@@H](CCC(N)=O)C(=O)O,val,5,1,1,558107 +neg,NEG-C015415,NCCC1CCN(C(=O)Nc2cccc(F)c2)CC1,val,4,1,1,511032 +neg,NEG-C015419,NCCCC[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O,val,5,1,1,396607 +neg,NEG-C015421,NCCCC[C@H](NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)/C=C/c1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O,val,2,1,1,419602 +neg,NEG-C015428,NCCCNCCSP(=O)(O)O,val,4,1,1,427039 +neg,NEG-C015432,NCCNc1ccc(NCCN)c2c1C(=O)c1ccncc1C2=O,val,9,1,1,177215 +neg,NEG-C015435,NCCOCCOCCNC(=O)Cc1ccc(Nc2nc(NCc3ccc(F)cc3)nc(NCC3CCCCC3)n2)cc1,val,4,1,1,409729 +neg,NEG-C015442,NC[C@H](CC(=O)O)c1ccc(Cl)cc1,val,4,1,1,2425 +neg,NEG-C015459,NS(=O)(=O)Cc1noc2ccccc12,val,5,1,1,558917 +neg,NEG-C015462,NS(=O)(=O)N1CCCN(C(=O)c2ccc(Cl)cc2)CC1,val,8,1,1,28907 +neg,NEG-C015472,NS(=O)(=O)c1cc(C2(O)NC(=O)c3ccccc32)ccc1Cl,val,10,1,1,56230 +neg,NEG-C015474,NS(=O)(=O)c1cc(NC(=O)Cc2ccccc2)ccc1Oc1cccc(Cl)c1,val,5,1,1,537380 +neg,NEG-C015476,NS(=O)(=O)c1cc2c(cc1Cl)NC(C(Cl)Cl)NS2(=O)=O,val,10,1,1,502274 +neg,NEG-C015479,NS(=O)(=O)c1cc2c(cc1Cl)NC=NS2(=O)=O,val,15,1,1,432773 +neg,NEG-C015495,NS(=O)(=O)c1ccc(NC(=O)Nc2ccc(F)cc2)cc1,val,8,1,1,38281 +neg,NEG-C015498,NS(=O)(=O)c1ccc(NC(=S)NCC2CCCO2)cc1,val,8,1,1,506107 +neg,NEG-C015521,N[C@@H](CCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)O,val,5,1,1,71849 +neg,NEG-C015524,N[C@@H](CCC(=O)O)C(=O)O,val,12,1,1,427899 +neg,NEG-C015531,N[C@@H](CSCCCO)C(=O)O,val,9,1,1,429095 +neg,NEG-C015545,N[C@@H](Cc1cnc[nH]1)C(=O)O,val,14,1,1,430998 +neg,NEG-C015548,N[C@@H]1c2cccnc2[C@H](OC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)CC[C@H]1c1cccc(F)c1F,val,3,1,1,552949 +neg,NEG-C015562,N[C@](CCCCB(O)O)(CCN1CCCCC1)C(=O)O,val,3,1,1,508581 +neg,NEG-C015576,Nc1c(C(=O)NCCc2ccc(Cl)cc2)sc2nc(-c3ccncc3)ccc12,val,8,1,1,485617 +neg,NEG-C015579,Nc1c(C(=O)Nc2ccc(F)c(F)c2)sc2nc(-c3ccncc3)ccc12,val,3,1,1,238694 +neg,NEG-C015580,Nc1c(C(=O)Nc2cccc(NC(=O)c3cccs3)c2)cnn1-c1ccccn1,val,5,1,1,537288 +neg,NEG-C015588,Nc1c(S(=O)(=O)O)cc(Nc2cccc(S(N)(=O)=O)c2)c2c1C(=O)c1ccccc1C2=O,val,16,1,1,274823 +neg,NEG-C015593,Nc1cc(C(F)(F)F)ccc1Sc1ccccc1C(=O)O,val,8,1,1,55450 +neg,NEG-C015596,Nc1cc(F)ccc1NC(=O)/C=C/c1cnn(C/C=C/c2ccccc2)c1,val,5,1,1,306756 +neg,NEG-C015600,Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1,val,13,1,2,202963 +neg,NEG-C015602,Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc2nc(N3CCNCC3)ccc2c1,val,5,1,1,364992 +neg,NEG-C015628,Nc1cccc(-c2cc3c(Oc4cccc(O)c4)ncnc3[nH]2)c1,val,5,1,1,200555 +neg,NEG-C015630,Nc1ccccc1-c1nc2ccccc2[nH]1,val,2,1,1,37129 +neg,NEG-C015634,Nc1ccccc1NC(=O)c1ccc(CNc2nccc(-c3cccnc3)n2)cc1,val,10,1,1,349424 +neg,NEG-C015635,Nc1ccccc1S(=O)(=O)O,val,5,1,1,430295 +neg,NEG-C015636,Nc1ccn(C[C@@H](CO)OCP(=O)(O)O)c(=O)n1,val,13,1,1,436106 +neg,NEG-C015640,Nc1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)n1,val,8,1,1,442525 +neg,NEG-C015644,Nc1n[nH]c2cc(-c3ccc(=O)n(Cc4cccc(Cl)c4)c3)ccc12,val,5,1,1,239924 +neg,NEG-C015646,Nc1nc(=O)c(Br)c(-c2ccccc2)[nH]1,val,5,1,1,7541 +neg,NEG-C015652,Nc1nc(=O)c2c([nH]1)NC[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2C=O,val,7,1,1,290906 +neg,NEG-C015658,Nc1nc(=O)c2nc([C@H](O)[C@H](O)CO)cnc2[nH]1,val,5,1,1,440250 +neg,NEG-C015661,Nc1nc(=O)c2ncn(COCCO)c2[nH]1,val,13,1,1,558239 +neg,NEG-C015664,Nc1nc(=O)c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1,val,8,1,1,4782 +neg,NEG-C015671,Nc1nc(CC(=O)Nc2ccc(CCNCC(O)c3ccccc3)cc2)cs1,val,5,1,1,542627 +neg,NEG-C015676,Nc1nc(F)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O,val,9,1,1,2522 +neg,NEG-C015678,Nc1nc(N)c2nc(-c3cccc(O)c3)c(-c3cccc(O)c3)nc2n1,val,5,1,1,201002 +neg,NEG-C015684,Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=S)Nc1c(F)cccc1F,val,5,1,1,456155 +neg,NEG-C015689,Nc1nc(SCC(=O)Nc2ccc(F)c(Cl)c2)n[nH]1,val,13,1,2,8804 +neg,NEG-C015695,Nc1ncc(-c2cnn(CCO)c2)c2scc(-c3ccc(NC(=O)Nc4cccc(F)c4)cc3)c12,val,13,1,1,374035 +neg,NEG-C015705,Nc1nccc(Oc2ccc3c(C(=O)Nc4cccc(C(F)(F)F)c4)cccc3c2)n1,val,6,1,1,328065 +neg,NEG-C015709,Nc1ncn(Cc2ccccc2)c2nc(SCCO)nc1-2,val,2,1,1,64573 +neg,NEG-C015716,Nc1ncnc2c1ncn2C1OC(COP(=O)(O)OP(=O)(O)OCC(O)C(O)C(O)C=O)C(O)C1O,val,13,1,2,515043 +neg,NEG-C015717,Nc1ncnc2c1ncn2CCC(=O)NC1COc2ccccc2C1,val,8,1,1,173303 +neg,NEG-C015723,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,val,5,1,1,5069 +neg,NEG-C015726,Nc1ncnc2n[nH]c(Nc3ccc(F)cc3)c12,val,5,1,1,20744 +neg,NEG-C015734,Nc1nnc(Sc2ncc([N+](=O)[O-])s2)s1,val,3,1,1,427220 +neg,NEG-C015736,Nc1nonc1C(=Nc1ccc(F)c(Cl)c1)NO,val,5,1,1,444486 +neg,NEG-C015750,O=C(/C=C/c1ccc(Cl)c(O)c1)OCCc1ccc(F)cc1,val,8,1,1,521873 +neg,NEG-C015754,O=C(/C=C/c1ccc(O)c(O)c1)NCCc1ccc(O)cc1,val,8,1,1,467680 +neg,NEG-C015757,O=C(/C=C/c1ccc(O)c(O)c1)OC1C(O)C=C(C(=O)O)OC1C(O)CO,val,4,1,1,523835 +neg,NEG-C015764,O=C(/C=C/c1ccc(O)c(O)c1)OCCc1ccccc1,val,8,1,1,165802 +neg,NEG-C015765,O=C(/C=C/c1ccc(O)c(O)c1)OC[C@@H](O)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,val,5,1,1,232547 +neg,NEG-C015775,O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@@](O)(C(=O)O)C[C@@H](O)[C@@H]1O,val,13,1,1,136368 +neg,NEG-C015784,O=C(/C=C/c1ccc(O)c(O)c1)O[C@H]1[C@@H](C(=O)O)OC(C(=O)O)=C[C@H]1OC(=O)/C=C/c1ccc(O)c(O)c1,val,8,1,1,373835 +neg,NEG-C015799,O=C(/C=C/c1ccc(O)c2c1[C@H](C(=O)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O)[C@@H](c1ccc(O)c(O)c1)O2)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O,val,12,1,2,415718 +neg,NEG-C015803,O=C(/C=C/c1ccc(O)cc1)CCCCc1ccc(O)cc1,val,5,1,1,534108 +neg,NEG-C015808,O=C(/C=C/c1ccc(O)cc1)Nc1ccc(O)cc1C(=O)O,val,5,1,1,119699 +neg,NEG-C015814,O=C(/C=C/c1ccc(O)cc1)OCC1OC(Oc2ccc3c(=O)cc(-c4ccc(O)c(O)c4)oc3c2O)C(O)C(O)C1O,val,4,1,1,405391 +neg,NEG-C015828,O=C(/C=C/c1ccc(O)cc1)O[C@@H]1[C@@H](O)[C@H](Oc2cc(O)c3c(c2)OC(c2ccc(O)cc2)CC3=O)O[C@H](CO)[C@H]1O,val,7,1,1,405568 +neg,NEG-C015831,O=C(/C=C/c1ccc(O)cc1)O[C@H]1[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@@]2(CO)O[C@@H]12,val,8,1,1,369174 +neg,NEG-C015844,O=C(/C=C/c1ccccc1)OC/C=C1\C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OCCc2ccc(O)c(O)c2)C1CC(=O)OCCc1ccc(O)c(O)c1,val,5,1,1,420028 +neg,NEG-C015848,O=C(/C=C/c1ccccc1)O[C@@H]1[C@@H](CO)O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O,val,5,1,1,324807 +neg,NEG-C015849,O=C(/C=C/c1ccccc1)O[C@H]1C[C@](O)(C(=O)O)C[C@H](O)[C@H]1O,val,5,1,1,518558 +neg,NEG-C015855,O=C(/C=C/c1ccccc1O)c1ccccc1,val,8,1,1,84520 +neg,NEG-C015862,O=C(C1=C(O)C(=O)N(CCOCCO)C1c1ccccn1)c1cccs1,val,15,1,1,211034 +neg,NEG-C015867,O=C(C1CCC(F)(F)CC1)N1CCCC1c1nc2ccc(Cl)cc2[nH]1,val,8,1,1,215968 +neg,NEG-C015883,O=C(CC(c1cccc2ccccc12)n1cccc1)NCCS(=O)(=O)N1CCSCC1,val,5,1,1,356822 +neg,NEG-C015898,O=C(CC1(O)C(=O)Nc2ccccc21)CC1(O)C(=O)Nc2ccccc21,val,15,1,1,241791 +neg,NEG-C015902,O=C(CC1(n2cccc2)CCOCC1)Nc1n[nH]c(CCC2CCCC2)n1,val,8,1,1,485041 +neg,NEG-C015915,O=C(CC1CCCCC1)NCC(O)c1ccc(C(F)(F)F)cc1,val,5,1,1,186166 +neg,NEG-C015929,O=C(CC1Nc2cccc3cccc(c23)NC1=O)Nc1ccc(OC(F)F)cc1,val,5,1,1,304039 +neg,NEG-C015937,O=C(CCC(=O)N1CCCC1c1nc2ccccc2s1)NCCc1c[nH]c2ccccc12,val,5,1,1,377297 +neg,NEG-C015951,O=C(CCC1CCCC1)Nc1nc2ccc(Cl)cc2s1,val,1,1,1,95194 +neg,NEG-C015960,O=C(CCC1CCNC1)Nc1ccc(-n2cccn2)cc1,val,8,1,1,143213 +neg,NEG-C015962,O=C(CCC1CCNC1)Nc1ccc2nc(C3CC3)sc2c1,val,3,1,1,184046 +neg,NEG-C015970,O=C(CCCCCCC(=O)NO)NO,val,5,1,1,436396 +neg,NEG-C015971,O=C(CCCCCCC(=O)Nc1ccc(CNC(=O)OCCOCCOCCOC(=O)NCCOCCOCCCCCCCl)cc1)NO,val,7,1,1,413561 +neg,NEG-C015973,O=C(CCCCCCC(=O)Nc1ccc([C@H]2O[C@@H](CSc3nc(-c4ccccc4)c(-c4ccccc4)o3)C[C@@H](c3ccc(CO)cc3)O2)cc1)NO,val,8,1,1,419998 +neg,NEG-C015974,O=C(CCCCCCC(=O)Nc1ccccc1)NO,val,16,1,1,511136 +neg,NEG-C015976,O=C(CCCCCCCC(=O)NCCO)NCCO,val,5,1,1,53904 +neg,NEG-C015988,O=C(CCCCc1ccc(O)cc1)CCc1ccc(O)cc1,val,8,1,1,479971 +neg,NEG-C015990,O=C(CCCN1CC=C(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1,val,4,1,1,545170 +neg,NEG-C016011,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCCC1=CCCCC1,val,4,1,1,484399 +neg,NEG-C016013,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N[C@@H](Cc1ccccc1)C(=O)O,val,8,1,1,486877 +neg,NEG-C016014,O=C(CCCn1cccc1)Nc1nc(-c2cc3c(cc2Cl)NC(=O)C3)cs1,val,5,1,1,243003 +neg,NEG-C016020,O=C(CCCn1nnc2ccccc2c1=O)Nc1ccc(C(F)(F)F)cc1,val,8,1,1,201677 +neg,NEG-C016027,O=C(CCNC(=O)C1CC(=O)N(Cc2ccccc2)C1)NCc1cccnc1,val,5,1,1,318342 +neg,NEG-C016039,O=C(CCOc1ccccc1F)N[C@@H]1CC(Cn2ccnc2)C[C@H]1O,val,6,1,1,223931 +neg,NEG-C016052,O=C(CCc1c[nH]c2ccccc12)N1CCN(S(=O)(=O)c2cccc3nonc23)CC1,val,5,1,1,311732 +neg,NEG-C016058,O=C(CCc1ccc(O)c(O)c1)C[C@H](CCc1ccc(O)c(O)c1)O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O,val,5,1,1,370455 +neg,NEG-C016059,O=C(CCc1ccc(O)c(O)c1)C[C@H](CCc1ccc(O)c(O)c1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,val,5,1,1,381263 +neg,NEG-C016062,O=C(CCc1ccc(O)cc1)CC(CCc1ccc(O)cc1)O[C@@H]1O[C@H](COC(=O)/C=C/c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O,val,5,1,1,413907 +neg,NEG-C016070,O=C(CCc1ccc2[nH]ccc2c1)NCc1ccc(F)c(Cl)c1,val,8,1,1,202923 +neg,NEG-C016071,O=C(CCc1ccc2c(c1)CCO2)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,val,5,1,1,334172 +neg,NEG-C016081,O=C(CCc1ccccc1)N1CCC(Nc2ccncn2)CC1,val,5,1,1,475469 +neg,NEG-C016083,O=C(CCc1ccccc1)NC1CC(=O)N(c2ccc(F)cc2)C1,val,8,1,1,478910 +neg,NEG-C016086,O=C(CCc1ccccc1)NNC(=O)c1ccccc1Br,val,5,1,1,122312 +neg,NEG-C016100,O=C(CCc1cnc[nH]1)N1CCC(O)(Cc2ccccc2F)CC1,val,5,1,1,223821 +neg,NEG-C016110,O=C(CCc1nc(=O)c2ccccc2[nH]1)Nc1cccc(Cl)c1,val,5,1,1,158705 +neg,NEG-C016151,O=C(CN1C(=O)NC2(CCSC2)C1=O)NCc1ccccc1,val,16,1,1,96685 +neg,NEG-C016152,O=C(CN1C(=O)c2cccc3cccc1c23)NCc1cccnc1,val,4,1,1,240212 +neg,NEG-C016155,O=C(CN1C(=O)c2ccccc2C1=O)Nc1ccc2c(c1)OCO2,val,5,1,1,156956 +neg,NEG-C016157,O=C(CN1CCC(Cn2ccnn2)CC1)NC(c1ccccc1)c1nccs1,val,4,1,1,293719 +neg,NEG-C016158,O=C(CN1CCC(Nc2cc(C(F)(F)F)ncn2)CC1)N1CCCCCC1,val,6,1,1,234594 +neg,NEG-C016166,O=C(CN1CCC2(CC1)NC(=O)N(Cc1ccc(Cl)cc1)C2=O)Nc1ccccc1F,val,8,1,1,333301 +neg,NEG-C016170,O=C(CN1CCCCCC1)Nc1cccc(NC(=O)C2CCN(c3nc4ccccc4o3)CC2)c1,val,5,1,1,552469 +neg,NEG-C016174,O=C(CN1CCN(c2ccc(F)cc2)C1=O)NCC(F)(F)F,val,8,1,1,507221 +neg,NEG-C016183,O=C(CN1CCn2nc(C3CC3)cc2C1)NCc1cc(F)cc(F)c1,val,5,1,1,216438 +neg,NEG-C016184,O=C(CN1CN(c2ccccc2)c2ncccc2S1(=O)=O)Nc1ccccc1Cl,val,5,1,1,276217 +neg,NEG-C016187,O=C(CNC(=O)C1CC1)Nc1ccc(-n2cnc3ccccc32)cc1,val,8,1,1,246936 +neg,NEG-C016195,O=C(CNC(=O)c1ccc(Cl)cc1)N/N=C/c1ccoc1,val,8,1,1,57370 +neg,NEG-C016200,O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@H]1CCN(Cc2ccccc2)C1,val,8,1,1,312509 +neg,NEG-C016212,O=C(CNc1cccc2ccccc12)N/N=C/c1ccc(Cl)s1,val,8,1,1,158860 +neg,NEG-C016213,O=C(CNc1nc(-c2ccccn2)nc2sccc12)NC1CC1,val,8,1,1,461964 +neg,NEG-C016221,O=C(COC(=O)c1cccnc1)Nc1ccc2ccccc2c1,val,8,1,1,200303 +neg,NEG-C016223,O=C(COC1CCCCC1)N1CCc2[nH]cnc2C1c1cccnc1,val,8,1,1,264942 +neg,NEG-C016226,O=C(COCc1ccccc1)N[C@@H]1CC(Cn2ccnc2)C[C@H]1O,val,8,1,1,227993 +neg,NEG-C016230,O=C(COc1ccc(Cl)cc1)NC(Cc1c[nH]c2ccccc12)C(=O)O,val,8,1,1,242938 +neg,NEG-C016242,O=C(COc1ccc(Cl)cc1Cl)Nc1ccc2c(c1)OCO2,val,8,1,1,82118 +neg,NEG-C016243,O=C(COc1ccc(Cl)cc1Cl)Nc1cccc(N2CCCCC2=O)c1,val,4,1,1,244653 +neg,NEG-C016245,O=C(COc1ccc(F)c(F)c1)N1CCc2c(nc3cc(-c4ccccc4)[nH]n3c2=O)C1,val,7,1,1,348071 +neg,NEG-C016249,O=C(COc1ccc(F)cc1)NCC(c1ccccc1)c1c[nH]c2ccccc12,val,5,1,1,362875 +neg,NEG-C016274,O=C(COc1ccccc1)N1CCC(CNS(=O)(=O)Cc2cccc(F)c2)CC1,val,8,1,1,542724 +neg,NEG-C016277,O=C(COc1ccccc1)NNC(=O)c1ccccc1C(=O)O,val,5,1,1,121283 +neg,NEG-C016301,O=C(CS(=O)(=O)c1ccc(F)cc1)Nc1ccc(F)cc1F,val,8,1,1,55468 +neg,NEG-C016302,O=C(CS(=O)(=O)c1ccccc1)c1cc2ccccc2oc1=O,val,5,1,1,157086 +neg,NEG-C016311,O=C(CSCc1ccc(Cl)cc1)N/N=C/c1ccccc1,val,8,1,1,122588 +neg,NEG-C016315,O=C(CSc1c[nH]c2ccccc12)N1CCSC(c2ccco2)CC1,val,5,1,1,252438 +neg,NEG-C016322,O=C(CSc1ccc(Cl)cc1)Nc1ccc(-c2nn3cnnc3s2)cc1,val,8,1,1,156549 +neg,NEG-C016331,O=C(CSc1ccccc1)Nc1ccc2scnc2c1,val,4,1,1,84244 +neg,NEG-C016332,O=C(CSc1ccccn1)N/N=C/c1ccc(Cl)c(Cl)c1,val,5,1,1,508808 +neg,NEG-C016345,O=C(CSc1nc(=O)n2cc(Cl)ccc2n1)c1ccccc1,val,5,1,1,81019 +neg,NEG-C016351,O=C(CSc1nc2ccccc2[nH]1)c1ccc(Br)cc1,val,8,1,1,82006 +neg,NEG-C016356,O=C(CSc1ncc(-c2ccccc2)[nH]1)Nc1cccc(Cl)c1,val,8,1,1,158847 +neg,NEG-C016357,O=C(CSc1ncc(CO)n1Cc1ccc(Cl)cc1)Nc1cccc(Cl)c1,val,8,1,1,242503 +neg,NEG-C016364,O=C(CSc1nnc(-c2ccccc2Cl)o1)Nc1ccc(Br)cc1,val,8,1,1,116095 +neg,NEG-C016366,O=C(CSc1nnc(-c2ccco2)o1)Nc1ccc(I)cc1,val,8,1,1,55581 +neg,NEG-C016368,O=C(CSc1nnc(Cc2ccccc2)n1Cc1ccccc1)Nc1ccc(F)cc1,val,8,1,1,362952 +neg,NEG-C016371,O=C(C[C@@H]1C(C(=O)O)=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C1=C\CO)OCCc1ccc(O)c(O)c1,val,5,1,1,370686 +neg,NEG-C016375,O=C(C[C@@H]1NCCC[C@H]1O)Cn1cnc2cc(Br)c(Cl)cc2c1=O,val,10,1,1,129264 +neg,NEG-C016380,O=C(Cc1c(F)cccc1Cl)Nn1nnnc1Nc1ccccc1,val,5,1,1,83174 +neg,NEG-C016385,O=C(Cc1c[nH]c2ccccc12)N1CCC(Oc2cnccn2)C1,val,4,1,1,472966 +neg,NEG-C016394,O=C(Cc1c[nH]c2cccnc12)N[C@@H]1CC(Cn2cccn2)C[C@H]1O,val,8,1,1,474806 +neg,NEG-C016400,O=C(Cc1c[nH]c2ncccc12)NCc1cccc(Br)c1,val,5,1,1,119716 +neg,NEG-C016408,O=C(Cc1ccc(Br)cc1)NC1CCN(c2cnsn2)CC1,val,5,1,1,94897 +neg,NEG-C016409,O=C(Cc1ccc(Br)cc1)NS(=O)(=O)c1ccc(Cl)cn1,val,5,1,1,35615 +neg,NEG-C016415,O=C(Cc1ccc(Cl)cc1)NC1CC(=O)N(c2ccccc2)C1,val,8,1,1,528422 +neg,NEG-C016439,O=C(Cc1ccc(NC(=O)C2CC2)cc1)NCc1cccs1,val,8,1,1,523645 +neg,NEG-C016445,O=C(Cc1ccc2c(c1)OCO2)N1CC(Nc2ccncn2)C1,val,16,1,2,128207 +neg,NEG-C016446,O=C(Cc1ccc2c(c1)OCO2)Nc1cnn(C2CCOC2)c1,val,5,1,1,131272 +neg,NEG-C016453,O=C(Cc1cccc(Cl)c1)N1CCCC(c2nn[nH]n2)C1,val,8,1,1,65386 +neg,NEG-C016459,O=C(Cc1cccc(F)c1)Nc1cc(-c2cccs2)no1,val,16,1,2,82570 +neg,NEG-C016500,O=C(Cc1cccs1)NCc1cccc(-n2ccc(C(=O)O)n2)c1,val,5,1,1,162349 +neg,NEG-C016503,O=C(Cc1cccs1)Nc1nnc(Cc2ccccc2)s1,val,5,1,1,456283 +neg,NEG-C016506,O=C(Cc1ccsc1)NCCn1ccc(-c2cnccn2)n1,val,5,1,1,513112 +neg,NEG-C016522,O=C(Cc1csc(-c2ncccn2)n1)NCc1ccc2c(c1)CC(=O)N2,val,5,1,1,202426 +neg,NEG-C016524,O=C(Cc1csc(C2CC2)n1)N[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)O,val,5,1,1,142492 +neg,NEG-C016526,O=C(Cc1csc(NC(=O)C2CC2)n1)Nc1ccc(Cl)c(Cl)c1,val,8,1,1,85062 +neg,NEG-C016536,O=C(Cc1n[nH]c(=O)c2ccccc12)Nc1ccc[nH]c1=O,val,5,1,1,84344 +neg,NEG-C016541,O=C(Cc1nnc(-c2ccc3ncccc3c2)o1)NCCc1ccccc1,val,5,1,1,305668 +neg,NEG-C016544,O=C(Cc1noc2ccccc12)NCc1cccnc1-c1cccs1,val,5,1,1,477879 +neg,NEG-C016553,O=C(Cn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2sccc21)c1ccc(F)cc1,val,5,1,1,302588 +neg,NEG-C016557,O=C(Cn1c(=O)oc2cc([N+](=O)[O-])ccc21)N1CCc2ccc(F)cc21,val,5,1,1,156784 +neg,NEG-C016573,O=C(Cn1cc(-c2nc(C3CC3)no2)ccc1=O)NCc1ccc(F)cc1F,val,8,1,1,241189 +neg,NEG-C016578,O=C(Cn1ccc(=O)c2ccccc21)NCC1(N2CCOCC2)CCCCC1,val,5,1,1,344265 +neg,NEG-C016581,O=C(Cn1ccc2ccc(Cl)cc21)N[C@@H](Cc1ccccc1)C(=O)O,val,5,1,1,242837 +neg,NEG-C016589,O=C(Cn1cccc(-c2nc(-c3ccccc3Cl)no2)c1=O)c1ccc(F)cc1,val,7,1,1,302522 +neg,NEG-C016608,O=C(Cn1cnc2ccccc2c1=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,val,5,1,1,305760 +neg,NEG-C016618,O=C(Cn1nc(-c2cccnc2)n(C2CC2)c1=O)Nc1ccc(OC(F)(F)F)cc1,val,8,1,1,532743 +neg,NEG-C016621,O=C(Cn1nc(C(=O)N2CCOCC2)cc1C1CC1)Nc1cccc(C(F)(F)F)c1,val,8,1,1,284262 +neg,NEG-C016628,O=C(Cn1nc(C2CC2)ccc1=O)Nc1cccc2ncccc12,val,5,1,1,204611 +neg,NEG-C016641,O=C(Cn1nnc(-c2ccccc2)n1)NC1CCc2ncnn2C1,val,8,1,1,513436 +neg,NEG-C016642,O=C(Cn1nnc(-c2ccncc2)c1-c1ccccc1)Nc1ccc(-c2ccccc2)cn1,val,5,1,1,383351 +neg,NEG-C016643,O=C(Cn1nnc2ccccc21)NCc1ccc(Oc2cccnc2)c(F)c1,val,8,1,1,275312 +neg,NEG-C016646,O=C(Cn1nnc2ccccc2c1=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,val,5,1,1,204887 +neg,NEG-C016652,O=C(N/N=C/c1c(O)ccc2ccccc12)c1ccccc1O,val,8,1,1,200277 +neg,NEG-C016668,O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1ccc(O)cc1,val,10,1,1,450941 +neg,NEG-C016677,O=C(N/N=C/c1cccnc1)c1[nH]nc2c1CCc1ccccc1-2,val,8,1,1,202292 +neg,NEG-C016680,O=C(N/N=C/c1ccncc1)c1ccccc1Br,val,8,1,1,35656 +neg,NEG-C016682,O=C(N/N=C/c1cn[nH]c1-c1ccc(Cl)cc1)c1cccs1,val,5,1,1,82457 +neg,NEG-C016683,O=C(N/N=C/c1cn[nH]c1-c1ccc(F)cc1)c1ccncc1,val,8,1,1,117425 +neg,NEG-C016697,O=C(NC(=S)N(CCO)Cc1ccccc1)c1cccs1,val,8,1,1,457246 +neg,NEG-C016698,O=C(NC(=S)N1CCOCC1)c1ccc(OCCc2ccccc2)c(Br)c1,val,5,1,1,482520 +neg,NEG-C016700,O=C(NC(=S)NC1=NN(c2ccccc2)CC1)c1ccccc1,val,5,1,1,165412 +neg,NEG-C016717,O=C(NC(C(=O)O)c1ccc2c(c1)CCO2)c1noc2c1CCCC2,val,8,1,1,472751 +neg,NEG-C016721,O=C(NC(CN1CCCC1=O)c1ccccc1)C1CCCN(C(=O)Cc2ccc(F)cc2)C1,val,5,1,1,551415 +neg,NEG-C016725,O=C(NC(CO)C1CC1)c1ccc2c(=O)n(-c3ccccc3)c(=O)[nH]c2c1,val,8,1,1,482117 +neg,NEG-C016730,O=C(NC(CO)Cc1ccccc1)c1cc(-c2ccccn2)n[nH]1,val,5,1,1,472989 +neg,NEG-C016732,O=C(NC(Cc1c[nH]c2ccccc12)C(=O)O)C1CCS(=O)(=O)C1,val,8,1,1,135246 +neg,NEG-C016735,O=C(NC(Cc1c[nH]c2ccccc12)c1nc2ccccc2[nH]1)c1ccccc1,val,8,1,1,362424 +neg,NEG-C016743,O=C(NC(Cc1ccccc1)c1n[nH]c(=O)[nH]1)C1CC1,val,8,1,1,510029 +neg,NEG-C016744,O=C(NC(Cc1ccccc1)c1nc2ccccc2[nH]1)c1cc(-c2ccccn2)n[nH]1,val,5,1,1,362552 +neg,NEG-C016745,O=C(NC(Cc1ccccc1)c1nc2ccccc2[nH]1)c1cc(-c2ccco2)[nH]n1,val,5,1,1,348705 +neg,NEG-C016750,O=C(NC(c1ccccc1)C(F)F)N1CCn2nc(C3CC3)cc2C1,val,5,1,1,216423 +neg,NEG-C016754,O=C(NC(c1ccccc1)c1nn[nH]n1)c1ccn(-c2ccc(Cl)cc2Cl)n1,val,8,1,1,198665 +neg,NEG-C016763,O=C(NC1(C(=O)O)CCC1)c1ccc2ccccc2c1,val,5,1,1,125067 +neg,NEG-C016766,O=C(NC1(C(=O)O)CCCC1)c1cc(Cl)ccc1F,val,8,1,1,39432 +neg,NEG-C016783,O=C(NC1(CO)CCOCC1)c1cccc(N2CCCC2=O)c1,val,5,1,1,187050 +neg,NEG-C016788,O=C(NC1=CC(=O)[C@H]2O[C@H]2[C@H]1O)c1ccccc1O,val,5,1,1,37569 +neg,NEG-C016794,O=C(NC1CC(Cn2cccn2)C1)c1ccc(Oc2cccnc2)cc1,val,5,1,1,282992 +neg,NEG-C016796,O=C(NC1CC1)C(=O)C(Cc1ccccc1)NC(=O)[C@H]1CCC(=O)N1Cc1ccccc1,val,5,1,1,378200 +neg,NEG-C016802,O=C(NC1CC1)C1CCCN1C(=O)c1cccc(C(F)(F)F)c1,val,5,1,1,130213 +neg,NEG-C016803,O=C(NC1CC1)c1cc2cc(Br)ccc2[nH]1,val,8,1,1,22115 +neg,NEG-C016809,O=C(NC1CCC(F)(F)CC1)N1CCCS(=O)(=O)CC1,val,8,1,1,32484 +neg,NEG-C016814,O=C(NC1CCC12CCOCC2)c1cccc(OC(F)(F)F)c1,val,8,1,1,134112 +neg,NEG-C016817,O=C(NC1CCCCC1)c1cc(NC(=O)C2CC2)ccc1Cl,val,6,1,1,182082 +neg,NEG-C016818,O=C(NC1CCCCC1)c1cc(S(=O)(=O)N2CCOCC2)c[nH]1,val,6,1,1,112602 +neg,NEG-C016826,O=C(NC1CCN(C(=O)C2NCCOc3ccccc32)CC1)c1ccc(F)cc1,val,5,1,1,545315 +neg,NEG-C016828,O=C(NC1CCN(C(=O)CCc2ccccc2)CC1)c1cc(C2CC2)[nH]c(=O)c1,val,8,1,1,547433 +neg,NEG-C016835,O=C(NC1CCN(c2cc3c(nn2)CCCC3)CC1)c1cccc(C(F)(F)F)c1,val,5,1,1,315251 +neg,NEG-C016836,O=C(NC1CCN(c2ccc(C(F)(F)F)cn2)CC1)N1CC=C(c2c[nH]c3ncccc23)CC1,val,1,1,1,366338 +neg,NEG-C016854,O=C(NC1CCc2c(Cl)cccc21)N1CCn2cnnc2C1,val,8,1,1,92267 +neg,NEG-C016859,O=C(NC1CN(C2CCOCC2)C1)c1cccc(Br)c1,val,5,1,1,101771 +neg,NEG-C016870,O=C(NC1C[C@@H]2C[C@H]1CN2S(=O)(=O)c1ccc2c(c1)CCCC2)c1cccs1,val,5,1,1,542570 +neg,NEG-C016874,O=C(NC1[C@H]2CN(C(=O)c3coc(=O)[nH]3)C[C@@H]12)C1CC2CCC1O2,val,8,1,1,139469 +neg,NEG-C016882,O=C(NCC(=O)N1CCCC1)c1cc(F)cc2n[nH]nc12,val,7,1,1,41768 +neg,NEG-C016895,O=C(NCC(F)(F)F)c1ccccc1NC(=O)[C@@H]1C[C@H]1C(=O)O,val,8,1,1,59253 +neg,NEG-C016904,O=C(NCC(O)c1ccc(-c2ccco2)cc1)C1CCOCC1,val,4,1,1,222904 +neg,NEG-C016914,O=C(NCC(O)c1cccc2ccccc12)c1cccc(F)c1,val,8,1,1,241430 +neg,NEG-C016916,O=C(NCC(O)c1cccs1)c1cccc(C(F)(F)F)c1,val,8,1,1,57789 +neg,NEG-C016921,O=C(NCC(c1ccccc1)c1c[nH]c2ccccc12)c1ccco1,val,5,1,1,305347 +neg,NEG-C016925,O=C(NCC(c1ccco1)c1cccs1)c1ccc(Cl)s1,val,5,1,1,83478 +neg,NEG-C016939,O=C(NCC1(C(O)c2ccccc2)CC1)c1n[nH]c2c1CCCC2,val,5,1,1,480188 +neg,NEG-C016945,O=C(NCC1(N2CCOCC2)CCCCC1)N1CCn2cnnc2C1,val,5,1,1,526897 +neg,NEG-C016948,O=C(NCC1(N2CCOCC2)CCSCC1)c1ccc2ncsc2c1,val,5,1,1,227930 +neg,NEG-C016953,O=C(NCC1(O)CCCc2sccc21)c1ccc(Cl)s1,val,8,1,1,60584 +neg,NEG-C016968,O=C(NCC1(O)CSCCSC1)c1cc2ccccc2o1,val,8,1,1,97832 +neg,NEG-C016973,O=C(NCC1(OCCO)CCSCC1)C1CCOCC1,val,10,1,1,79720 +neg,NEG-C016977,O=C(NCC1(c2cccs2)CCCC1)Nc1ccccc1,val,1,1,1,469093 +neg,NEG-C016988,O=C(NCC1CC(=O)N(c2ccccc2)C1)c1ccccc1F,val,5,1,1,472392 +neg,NEG-C016994,O=C(NCC1CCCCC1(F)F)N1CCC(c2cnc[nH]2)CC1,val,5,1,1,152303 +neg,NEG-C017000,O=C(NCC1CCCO1)c1c[nH]c2ccccc2c1=O,val,7,1,1,513323 +neg,NEG-C017006,O=C(NCC1CCCOC1)c1cnc2ccccc2c1C(F)(F)F,val,5,1,1,166505 +neg,NEG-C017009,O=C(NCC1CCN(C2CCSC2)CC1)Nc1cccs1,val,6,1,1,112789 +neg,NEG-C017010,O=C(NCC1CCN(CC(F)(F)F)C1)N1CCS(=O)(=O)CC1,val,8,1,1,450712 +neg,NEG-C017022,O=C(NCC1COCCO1)c1cccc(Nc2nccs2)c1,val,5,1,1,96652 +neg,NEG-C017025,O=C(NCCC(=O)N1CCOCC1)c1c(F)ccc(O)c1F,val,5,1,1,509898 +neg,NEG-C017027,O=C(NCCC(CCO)c1cccs1)c1cc2ccccc2o1,val,4,1,1,215487 +neg,NEG-C017036,O=C(NCCC(O)c1ccco1)NCc1ccc(Cl)cc1,val,5,1,1,513583 +neg,NEG-C017038,O=C(NCCC(O)c1ccco1)c1cc(=O)c2ccccc2o1,val,8,1,1,466318 +neg,NEG-C017043,O=C(NCCC1(O)CCC1)Nc1cccc2c1CCO2,val,5,1,1,105745 +neg,NEG-C017067,O=C(NCCCn1ccnc1)C(c1ccccc1)c1ccccc1,val,5,1,1,538894 +neg,NEG-C017068,O=C(NCCCn1ccnc1)c1ccc(-c2ccccc2)cc1,val,5,1,1,479131 +neg,NEG-C017070,O=C(NCCCn1ccnc1)c1cnn2c(C(F)(F)F)cc(-c3ccc(Br)cc3)nc12,val,2,1,1,275041 +neg,NEG-C017080,O=C(NCCN1CCN(C(=O)C(F)(F)F)CC1)c1nc(=O)c2ccccc2[nH]1,val,5,1,1,170843 +neg,NEG-C017087,O=C(NCCN1Cc2cc(Cl)ccc2OCC1=O)c1ccoc1,val,5,1,1,122560 +neg,NEG-C017097,O=C(NCCNC(=O)c1cnccn1)c1ccc2ccccc2c1,val,8,1,1,204624 +neg,NEG-C017099,O=C(NCCNc1cc(-n2cccc2)ncn1)C1CCCO1,val,16,1,1,103827 +neg,NEG-C017102,O=C(NCCNc1ccc(-n2cccn2)nn1)C1CCCCC1,val,13,1,2,520677 +neg,NEG-C017108,O=C(NCCOc1ccccc1)c1ccccc1NC(=O)c1ccccc1C(F)(F)F,val,8,1,1,348430 +neg,NEG-C017111,O=C(NCCS(=O)(=O)c1ccc(C(F)(F)F)cn1)c1ccc(Cl)cc1,val,4,1,1,83154 +neg,NEG-C017113,O=C(NCCc1c(C(F)(F)F)[nH]c2ccccc12)[C@H]1CSCN1,val,8,1,1,92651 +neg,NEG-C017127,O=C(NCCc1c[nH]c2ccccc12)c1cc(-c2ccccn2)nc2ccccc12,val,5,1,1,373694 +neg,NEG-C017136,O=C(NCCc1ccc(F)cc1)c1ccc2nnc(C3CC3)n2n1,val,8,1,1,164348 +neg,NEG-C017141,O=C(NCCc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cc2ccccc2s1,val,8,1,1,313280 +neg,NEG-C017145,O=C(NCCc1cccc(F)c1F)c1cc(=O)[nH]c2c1CCCC2,val,7,1,1,209206 +neg,NEG-C017159,O=C(NCCc1n[nH]c(=O)[nH]1)[C@@H]1C[C@H]1c1ccccc1,val,8,1,1,510073 +neg,NEG-C017163,O=C(NCCc1nc2ccccc2[nH]1)C(c1ccccc1)n1cnnn1,val,5,1,1,208121 +neg,NEG-C017177,O=C(NCCn1cccc1)c1[nH]nc2c1COc1ccccc1-2,val,8,1,1,466975 +neg,NEG-C017182,O=C(NCCn1ccnc1)N1CCCC(CO)C1,val,4,1,1,32547 +neg,NEG-C017190,O=C(NCCn1nc(-c2ccc(F)cc2)ccc1=O)c1cccc(Br)c1,val,5,1,1,477784 +neg,NEG-C017194,O=C(NCCn1nc(C(F)(F)F)cc1C1CC1)c1ccsc1,val,8,1,1,61027 +neg,NEG-C017196,O=C(NCCn1ncc2c(=O)n(Cc3cccc(Cl)c3)cnc21)c1cc2ccccc2o1,val,1,1,1,348039 +neg,NEG-C017197,O=C(NCCn1ncc2c(N3CCCCCC3)ncnc21)C1CC(=O)N(c2ccccc2)C1,val,2,1,1,549604 +neg,NEG-C017199,O=C(NCCn1nnc2ccccc2c1=O)c1c[nH]c2ccccc12,val,8,1,1,202378 +neg,NEG-C017211,O=C(NCc1[nH]nc2ccccc12)c1ccc(Br)o1,val,5,1,1,35682 +neg,NEG-C017220,O=C(NCc1ccc(-c2ccco2)nc1)c1cccc(C(F)(F)F)c1,val,8,1,1,198944 +neg,NEG-C017221,O=C(NCc1ccc(-c2ccoc2)nc1)c1c[nH]c2ccccc12,val,8,1,1,240247 +neg,NEG-C017235,O=C(NCc1ccc(Cl)cc1)c1ccccc1C(=O)NCc1ccc(Cl)cc1,val,8,1,1,544450 +neg,NEG-C017237,O=C(NCc1ccc(F)c(Cl)c1)C1CCN(c2nnc3ccccn23)CC1,val,4,1,1,248118 +neg,NEG-C017240,O=C(NCc1ccc(F)cc1)C1CCN(C(=O)C2(O)CCCC2)CC1,val,5,1,1,266568 +neg,NEG-C017264,O=C(NCc1ccc2c(c1)OCO2)C1CCCN(c2nnc3c(Cl)cccn23)C1,val,3,1,1,281536 +neg,NEG-C017280,O=C(NCc1ccccc1)Nc1c(-c2ccccc2)nc2ccccn12,val,6,1,1,305578 +neg,NEG-C017282,O=C(NCc1ccccc1)c1c[nH]c2ncccc12,val,5,1,1,86005 +neg,NEG-C017286,O=C(NCc1ccccc1)c1cnnc(-c2ccccc2)c1,val,8,1,1,201993 +neg,NEG-C017295,O=C(NCc1ccccn1)Nc1nnc(-c2ccco2)o1,val,5,1,1,506780 +neg,NEG-C017300,O=C(NCc1cccnc1)c1c[nH]c2ccc(Cl)cc2c1=O,val,6,1,1,117009 +neg,NEG-C017304,O=C(NCc1cccnc1-n1ccnc1)Nc1cccc(C(=O)NC2CC2)c1,val,5,1,1,283597 +neg,NEG-C017308,O=C(NCc1ccco1)c1ccc2c(c1)N(Cc1c(F)cccc1Cl)C(=O)CS2,val,4,1,1,303248 +neg,NEG-C017315,O=C(NCc1cccs1)NCc1cccnc1-c1cccnc1,val,5,1,1,165399 +neg,NEG-C017343,O=C(NCc1nc2c(c(=O)[nH]1)COCC2)C1(c2c(F)cccc2F)CCC1,val,8,1,1,478747 +neg,NEG-C017348,O=C(NCc1nc2ccccc2n1CC(=O)N1CCCCC1)c1ccco1,val,5,1,1,287787 +neg,NEG-C017352,O=C(NCc1nccnc1-c1ccsc1)Nc1ccc(C(F)(F)F)cc1,val,8,1,1,157852 +neg,NEG-C017362,O=C(NCc1nnnn1-c1ccc(F)cc1)NC1CCCCC1,val,8,1,1,102550 +neg,NEG-C017366,O=C(NCc1nnnn1C1CCCCC1)c1ccccc1Cl,val,8,1,1,98483 +neg,NEG-C017388,O=C(NNc1c2ccccc2nc2ccccc12)c1ccc(O)cc1,val,8,1,1,274752 +neg,NEG-C017395,O=C(NO)C1(CS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CCOCC1,val,8,1,1,251486 +neg,NEG-C017402,O=C(NO)c1cnc(NC2(c3cccc(F)c3)CCCCC2)nc1,val,5,1,1,174931 +neg,NEG-C017406,O=C(NOCC1CC1)c1ccc(F)c(F)c1Nc1ccc(I)cc1Cl,val,8,1,1,158612 +neg,NEG-C017417,O=C(NS(=O)(=O)C1CCCCC1)c1cn(CC2CC2)nn1,val,5,1,1,51603 +neg,NEG-C017423,O=C(NS(=O)(=O)CC1CCCCO1)c1ccc(Cl)o1,val,4,1,1,15555 +neg,NEG-C017435,O=C(NS(=O)(=O)c1ccc2c(c1)CCO2)C1CCN(C(=O)C2CC2)CC1,val,5,1,1,530871 +neg,NEG-C017440,O=C(NS(=O)(=O)c1ccsc1)C1CCCC(F)(F)C1,val,5,1,1,14236 +neg,NEG-C017448,O=C(N[C@@H](Cc1ccc(O)cc1)C(=O)O)C1CCC(Cn2cnc3ccccc3c2=O)CC1,val,8,1,1,378277 +neg,NEG-C017453,O=C(N[C@@H](Cc1ccccc1)C(=O)O)C1CCC(Cn2cnc3ccccc3c2=O)CC1,val,8,1,1,378238 +neg,NEG-C017465,O=C(N[C@@H]1CC(Cn2cccn2)C[C@H]1O)c1ccc(C2CCC2)nc1,val,5,1,1,264931 +neg,NEG-C017473,O=C(N[C@@H]1CNCCC[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1,val,8,1,1,398008 +neg,NEG-C017481,O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1)[C@H]1Cc2ccccc2CN1,val,4,1,1,554794 +neg,NEG-C017486,O=C(N[C@H]1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](Cc2ccc(Cl)cc2)C1)c1ccnc2ccccc12,val,5,1,1,408161 +neg,NEG-C017489,O=C(N[C@H]1CN2CCC1CC2)c1cc2cccc(Cl)c2s1,val,3,1,1,129650 +neg,NEG-C017491,O=C(N[C@H]1CS[C@@H](C(=O)O)C1)C1CCN(C(=O)N2CCCC2)CC1,val,8,1,1,153620 +neg,NEG-C017506,O=C(Nc1cc(-c2ccsc2)no1)c1ccc(F)c(F)c1,val,16,1,2,80216 +neg,NEG-C017514,O=C(Nc1cc(C(F)(F)F)ncn1)N1CCN(C2CCC2)CC1,val,5,1,1,71180 +neg,NEG-C017518,O=C(Nc1cc(C2CCCC2)[nH]n1)C1CC(=O)N(c2ccccc2)C1,val,8,1,1,259863 +neg,NEG-C017522,O=C(Nc1cc(Cl)cc(Cl)c1)Nc1cc(Cl)cc(Cl)c1,val,6,1,1,508624 +neg,NEG-C017527,O=C(Nc1cc(Cl)cc2c1[nH]c1cnccc12)c1cccnc1,val,5,1,1,156008 +neg,NEG-C017529,O=C(Nc1cc(Cl)ccc1Cl)c1c2c(nn1C1CCS(=O)(=O)C1)CCC2,val,5,1,1,166020 +neg,NEG-C017530,O=C(Nc1cc(Cl)ccc1O)Nc1cc(C(F)(F)F)ccc1Cl,val,5,1,1,80420 +neg,NEG-C017534,O=C(Nc1cc(F)cc(F)c1)N1CCN(c2ncccc2F)CC1,val,8,1,1,123231 +neg,NEG-C017553,O=C(Nc1ccc(-n2ccnc2)cc1)c1ccc(-n2cnnc2)cc1,val,8,1,1,200962 +neg,NEG-C017557,O=C(Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1)c1ccncc1F,val,8,1,1,198045 +neg,NEG-C017563,O=C(Nc1ccc(Br)cc1)c1ccc(Br)c(S(=O)(=O)NCc2ccccc2)c1,val,4,1,1,275014 +neg,NEG-C017566,O=C(Nc1ccc(C(=O)N2CCCCCC2)cc1)C1CCCCC1,val,5,1,1,540503 +neg,NEG-C017583,O=C(Nc1ccc(CC(=O)N2CCCC2)cc1)c1cccc(F)c1,val,8,1,1,478893 +neg,NEG-C017592,O=C(Nc1ccc(Cl)c(C(=O)O)c1)c1ccc2c(c1)OCO2,val,5,1,1,81062 +neg,NEG-C017601,O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCNCC2)c1O)Nc1cccc(F)c1Cl,val,5,1,1,165997 +neg,NEG-C017606,O=C(Nc1ccc(Cl)cc1)NC1(C(=O)O)CC1,val,8,1,1,11227 +neg,NEG-C017624,O=C(Nc1ccc(Cl)cn1)C(Cc1ccccc1)n1cccc1,val,5,1,1,203055 +neg,NEG-C017626,O=C(Nc1ccc(Cl)nc1)C(Cc1ccccc1)n1cccc1,val,8,1,1,203073 +neg,NEG-C017629,O=C(Nc1ccc(Cn2cncn2)cc1)c1ccc(Br)o1,val,6,1,1,55970 +neg,NEG-C017630,O=C(Nc1ccc(F)c(C(F)(F)F)c1)Nc1nnc(-c2ccncc2)s1,val,7,1,1,115651 +neg,NEG-C017632,O=C(Nc1ccc(F)c(F)c1)C1(c2cccs2)CCCC1,val,6,1,1,123040 +neg,NEG-C017634,O=C(Nc1ccc(F)c(F)c1F)NC12CC3CC(CC(C3)C1)C2,val,5,1,1,174382 +neg,NEG-C017636,O=C(Nc1ccc(F)cc1)N1CCC(c2nnc(-c3ccco3)s2)CC1,val,8,1,1,472442 +neg,NEG-C017642,O=C(Nc1ccc(F)cc1F)[C@H](NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1,val,8,1,1,347530 +neg,NEG-C017648,O=C(Nc1ccc(I)cc1)c1cccs1,val,8,1,1,20161 +neg,NEG-C017653,O=C(Nc1ccc(N2CCCCS2(=O)=O)cc1)c1ccccc1C(F)(F)F,val,8,1,1,528622 +neg,NEG-C017660,O=C(Nc1ccc(Nc2ccccc2)cc1)NC1CCCCC1,val,1,1,1,261750 +neg,NEG-C017666,O=C(Nc1ccc(OC(F)F)cc1)C1CCCC1,val,8,1,1,43043 +neg,NEG-C017670,O=C(Nc1ccc(OCC2CCCO2)cc1)c1cccs1,val,1,1,1,132587 +neg,NEG-C017671,O=C(Nc1ccc(OCCN2CCCCC2)cc1)C1(n2cnnn2)CCCCC1,val,5,1,1,325953 +neg,NEG-C017679,O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)C1CC1,val,8,1,1,127265 +neg,NEG-C017685,O=C(Nc1ccc(SCCN2CCCC2)nn1)c1cccc(F)c1,val,5,1,1,175088 +neg,NEG-C017686,O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)ccc1O,val,16,1,1,453001 +neg,NEG-C017706,O=C(Nc1ccc2c(c1)COC2=O)c1ccc(OC(F)(F)C(F)C(F)(F)F)cc1,val,5,1,1,198179 +neg,NEG-C017729,O=C(Nc1ccc2nc(-c3ccccc3)oc2c1)c1ccccc1,val,5,1,1,537079 +neg,NEG-C017730,O=C(Nc1ccc2nc(N3CCOCC3)[nH]c2c1)c1cn[nH]c1-c1ccccc1,val,8,1,1,486241 +neg,NEG-C017736,O=C(Nc1ccc2nsnc2c1)c1coc2ccccc2c1=O,val,8,1,1,155582 +neg,NEG-C017753,O=C(Nc1cccc(Br)c1)c1cccc(S(=O)(=O)N2CCCCCC2)c1,val,8,1,1,254670 +neg,NEG-C017767,O=C(Nc1cccc(Cl)c1)N1CC(n2cnc3ccccc32)C1,val,5,1,1,161358 +neg,NEG-C017768,O=C(Nc1cccc(Cl)c1)N1CCC(c2ccsc2)C1,val,5,1,1,89388 +neg,NEG-C017770,O=C(Nc1cccc(Cl)c1)NC1(c2nn[nH]n2)CCC1,val,5,1,1,25123 +neg,NEG-C017778,O=C(Nc1cccc(Cn2ccnc2)c1)N1C2CCC1CC2,val,5,1,1,180692 +neg,NEG-C017780,O=C(Nc1cccc(Cn2nc3ccccn3c2=O)c1)N1CCCC(c2cc3ccccc3[nH]2)C1,val,5,1,1,391756 +neg,NEG-C017785,O=C(Nc1cccc(N2CCCC2=O)c1)c1ccc(C(F)(F)F)cc1,val,7,1,1,201637 +neg,NEG-C017786,O=C(Nc1cccc(N2CCCCC2=O)c1)Nc1ccccc1Cl,val,8,1,1,208863 +neg,NEG-C017788,O=C(Nc1cccc(N2CCCS2(=O)=O)c1)c1ccc(Br)o1,val,5,1,1,58595 +neg,NEG-C017793,O=C(Nc1cccc(NCc2ccncc2)c1)c1ccccc1Cl,val,5,1,1,240902 +neg,NEG-C017800,O=C(Nc1cccc(OCc2cn3ccccc3n2)c1)C1CCCC1,val,5,1,1,284781 +neg,NEG-C017802,O=C(Nc1cccc([N+](=O)[O-])c1)c1cccc(S(=O)(=O)N2CCCCCC2)c1,val,8,1,1,256575 +neg,NEG-C017826,O=C(Nc1ccccc1)c1ccc(Cl)c(NC(=O)C2CCCC2)c1,val,6,1,1,248222 +neg,NEG-C017832,O=C(Nc1ccccc1)c1cccc(C(=O)Nc2ccc3nncn3c2)c1,val,8,1,1,274908 +neg,NEG-C017845,O=C(Nc1ccccc1C(=O)NCc1ccco1)c1cccs1,val,8,1,1,159675 +neg,NEG-C017857,O=C(Nc1ccccc1Cl)N1CCN(c2cnn3cnnc3c2)CC1,val,8,1,1,462078 +neg,NEG-C017862,O=C(Nc1ccccc1NC(=O)C1CCCCC1)C1CCCCC1,val,8,1,1,540527 +neg,NEG-C017863,O=C(Nc1ccccc1NC(=O)c1cccnc1)c1cccnc1,val,8,1,1,200606 +neg,NEG-C017865,O=C(Nc1ccccc1NC(=O)c1ccncc1)c1ccncc1,val,8,1,1,200572 +neg,NEG-C017866,O=C(Nc1ccccc1O)c1cccc(Oc2cnccn2)c1,val,8,1,1,521739 +neg,NEG-C017872,O=C(Nc1cccn2nnnc12)c1cc2ccccc2c(=O)s1,val,4,1,1,115688 +neg,NEG-C017873,O=C(Nc1cccnc1)C1CC(c2ccc(F)cc2)=NO1,val,5,1,1,83710 +neg,NEG-C017874,O=C(Nc1cccnc1)N1CCC(Cc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)CC1,val,8,1,1,364412 +neg,NEG-C017879,O=C(Nc1cccnc1)c1cc(C(=O)c2c(F)cccc2Br)c[nH]1,val,5,1,1,155821 +neg,NEG-C017883,O=C(Nc1cccnc1)c1cccc(S(=O)(=O)N2CCCCC2)c1,val,8,1,1,175907 +neg,NEG-C017884,O=C(Nc1cccnc1)c1cccs1,val,5,1,1,8544 +neg,NEG-C017906,O=C(Nc1ccncc1)N1CCCCC1c1ccccc1,val,5,1,1,175173 +neg,NEG-C017921,O=C(Nc1cnc(-c2cccc(Cl)c2)nc1)C1CCCC1,val,6,1,1,125452 +neg,NEG-C017923,O=C(Nc1cnc(-c2ccccc2)nc1)c1ccc(Br)o1,val,8,1,1,80887 +neg,NEG-C017934,O=C(Nc1cnc2c(c1)COCC2)c1cccc(C2CCOC2)c1,val,5,1,1,252503 +neg,NEG-C017948,O=C(Nc1cnn(CC(F)(F)F)c1)N[C@H]1c2ccccc2C[C@H]1O,val,8,1,1,89904 +neg,NEG-C017952,O=C(Nc1cnn(CC2CCOCC2)c1)c1ccc2c(c1)OCO2,val,4,1,1,176419 +neg,NEG-C017956,O=C(Nc1cnn(Cc2ccncc2)c1)C1CC12CCOC2,val,5,1,1,462619 +neg,NEG-C017958,O=C(Nc1cnn(Cc2nnc3n2CCCC3)c1)c1ccnn1CC(F)F,val,8,1,1,517567 +neg,NEG-C017962,O=C(Nc1nc(-c2cc(Cl)cs2)c(N2CCN(C3CCCCC3)CC2)s1)c1cnc(N2CCC(C(=O)O)CC2)c(Cl)c1,val,10,1,1,403129 +neg,NEG-C017963,O=C(Nc1nc(-c2ccc(Br)cc2)cs1)c1ccco1,val,6,1,1,80376 +neg,NEG-C017967,O=C(Nc1nc(-c2ccc(F)cc2)ns1)c1ccn(C(F)F)n1,val,8,1,1,54318 +neg,NEG-C017969,O=C(Nc1nc(-c2ccc(O)c(O)c2)c(-c2ccccc2)s1)c1ccc(O)c(O)c1,val,5,1,1,328381 +neg,NEG-C017975,O=C(Nc1nc(-c2ccccc2)ns1)c1ccccc1Cl,val,8,1,1,81037 +neg,NEG-C017983,O=C(Nc1nc(CC(=O)N2CCN(c3cccc(Cl)c3)CC2)cs1)c1ccco1,val,6,1,1,279261 +neg,NEG-C017985,O=C(Nc1nc(CCC(=O)N2CCN(c3ccccc3)CC2)cs1)c1ccc(F)cc1,val,4,1,1,352176 +neg,NEG-C017997,O=C(Nc1nc2c(s1)COc1ccccc1-2)c1ccccc1Cl,val,6,1,1,521476 +neg,NEG-C018001,O=C(Nc1nc2ccc3scnc3c2s1)c1ccc2ccccc2c1,val,8,1,1,477517 +neg,NEG-C018002,O=C(Nc1nc2ccccc2[nH]1)c1cccc(-n2cccc2)c1,val,2,1,1,200484 +neg,NEG-C018010,O=C(Nc1ncc(Cc2cccc(F)c2)s1)N1CCOCC1,val,5,1,1,513302 +neg,NEG-C018012,O=C(Nc1ncc(Cl)cc1Cl)c1oc(C2CC2)nc1C(F)F,val,5,1,1,54542 +neg,NEG-C018018,O=C(Nc1nccs1)C1CC(=O)N(c2cccc(Cl)c2)C1,val,8,1,1,57280 +neg,NEG-C018019,O=C(Nc1nccs1)c1c(O)c2cc(Cl)ccc2oc1=O,val,8,1,1,54039 +neg,NEG-C018023,O=C(Nc1nccs1)c1ccc(OCCc2ccccc2)cc1,val,3,1,1,203955 +neg,NEG-C018029,O=C(Nc1nnc(C(F)(F)F)s1)N1CCC(CO)CC1,val,8,1,1,3139 +neg,NEG-C018030,O=C(Nc1nnc(C2CCCCC2)s1)c1ccc(Cl)cc1,val,5,1,1,92187 +neg,NEG-C018032,O=C(Nc1nnc(C2CCOCC2)s1)N1Cc2ccccc2C1,val,3,1,1,135500 +neg,NEG-C018033,O=C(Nc1nnc(C2CCOCC2)s1)N[C@@H]1C[C@H]1c1c(F)cccc1F,val,16,1,1,467759 +neg,NEG-C018038,O=C(Nc1nnc(S(=O)(=O)Cc2ccccc2F)s1)c1ccc(Cl)cc1Cl,val,7,1,1,115719 +neg,NEG-C018046,O=C(Nc1onc2c1CCCC2)c1ccc(-c2ccccc2)cc1,val,5,1,1,481855 +neg,NEG-C018054,O=C(O)/C(=C/c1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12)c1ccccc1,val,5,1,1,198150 +neg,NEG-C018070,O=C(O)/C=C/c1ccc(O)c(O)c1/C(=C\c1ccc(O)c(O)c1)C(=O)O,val,5,1,1,201110 +neg,NEG-C018072,O=C(O)/C=C/c1ccc(O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1,val,5,1,1,101753 +neg,NEG-C018079,O=C(O)/C=C\C(=O)O,val,3,1,1,556780 +neg,NEG-C018083,O=C(O)C(=O)Cc1ccccc1,val,4,1,1,445894 +neg,NEG-C018090,O=C(O)C(CNS(=O)(=O)N1CCCC1)Cc1ccc(Cl)cc1,val,8,1,1,454851 +neg,NEG-C018092,O=C(O)C(Cc1c[nH]c2ccccc12)NCC1CCCCC1,val,8,1,1,230631 +neg,NEG-C018097,O=C(O)C(Cc1ccccc1)CN(O)C(=O)Cc1ccccc1,val,8,1,1,215595 +neg,NEG-C018105,O=C(O)C(F)(F)c1cccc(Cl)c1,val,6,1,1,502221 +neg,NEG-C018113,O=C(O)C(O)=Cc1ccc(O)cc1,val,4,1,1,445936 +neg,NEG-C018117,O=C(O)C(O)CC1CCCCC1,val,8,1,1,443221 +neg,NEG-C018119,O=C(O)C(O)Cc1c(F)cccc1Cl,val,8,1,1,445031 +neg,NEG-C018122,O=C(O)C(O)Cc1cccc(C(F)(F)F)c1,val,8,1,1,9047 +neg,NEG-C018124,O=C(O)C(O)Cc1ccccc1,val,5,1,1,439750 +neg,NEG-C018160,O=C(O)C1(NS(=O)(=O)c2ccc(Cl)s2)CCCC1,val,5,1,1,2447 +neg,NEG-C018164,O=C(O)C1(O)CCCN(S(=O)(=O)c2ccccc2Cl)C1,val,8,1,1,26389 +neg,NEG-C018168,O=C(O)C1(O)C[C@@H](O)C(O)[C@H](O)C1,val,10,1,1,431831 +neg,NEG-C018181,O=C(O)C1(c2cccc(C(F)(F)F)c2)CCOCC1,val,8,1,1,40067 +neg,NEG-C018186,O=C(O)C1(c2ccccc2O)CC1,val,3,1,1,781 +neg,NEG-C018194,O=C(O)C12CN(Cc3ccccc3)CC1(C(F)(F)F)C2,val,5,1,1,61157 +neg,NEG-C018199,O=C(O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1C=C[C@]2(O)CO,val,5,1,1,149949 +neg,NEG-C018220,O=C(O)C1C2CCCC2CN1S(=O)(=O)c1cccc(Cl)c1F,val,8,1,1,62929 +neg,NEG-C018221,O=C(O)C1C2CS(=O)(=O)CC21,val,5,1,1,430828 +neg,NEG-C018227,O=C(O)C1CC(=O)N(Cc2ccc(Cl)cc2)C1,val,12,1,1,449244 +neg,NEG-C018237,O=C(O)C1CC(=O)N(c2ccc(Cl)cc2)C1,val,8,1,1,10292 +neg,NEG-C018242,O=C(O)C1CC(=O)N(c2ccc3c(c2)CCC3)C1,val,8,1,1,64787 +neg,NEG-C018247,O=C(O)C1CC(=O)N(c2ccccc2Cl)C1,val,8,1,1,10309 +neg,NEG-C018254,O=C(O)C1CC(O)CN1C(=O)c1ccc(F)cc1,val,8,1,1,449353 +neg,NEG-C018265,O=C(O)C1CC1C(=O)NC1CCc2c(Cl)cccc21,val,8,1,1,60607 +neg,NEG-C018274,O=C(O)C1CC=CCC1C(=O)Nc1ccc(N2CCCC2=O)cc1,val,8,1,1,217877 +neg,NEG-C018280,O=C(O)C1CCC(NC(=O)C2CC=CC2)C1,val,8,1,1,30821 +neg,NEG-C018285,O=C(O)C1CCCC(C(=O)NCC2(CO)CC2)C1,val,8,1,1,52536 +neg,NEG-C018296,O=C(O)C1CCCCN1C(=O)C1CCCO1,val,8,1,1,18342 +neg,NEG-C018303,O=C(O)C1CCCCN1Cc1ccc(F)cc1,val,5,1,1,45267 +neg,NEG-C018304,O=C(O)C1CCCCN1Cc1cn(Cc2ccccc2)nn1,val,4,1,1,519111 +neg,NEG-C018327,O=C(O)C1CCCN(C(=O)c2cnn(C(F)F)c2)C1,val,5,1,1,14200 +neg,NEG-C018336,O=C(O)C1CCCN(c2ncnc3sccc23)C1,val,8,1,1,25505 +neg,NEG-C018341,O=C(O)C1CCCN1C(=O)Nc1ccccc1,val,5,1,1,450073 +neg,NEG-C018346,O=C(O)C1CCCN1C(=O)c1ccccc1O,val,8,1,1,449629 +neg,NEG-C018348,O=C(O)C1CCCN1Cc1nc2c(F)cccc2[nH]1,val,8,1,1,451449 +neg,NEG-C018350,O=C(O)C1CCCN1S(=O)(=O)c1cccc(C(F)(F)F)c1,val,8,1,1,23676 +neg,NEG-C018361,O=C(O)C1CCN(C(=O)CSc2ccc3nnc(C(F)(F)F)n3n2)CC1,val,5,1,1,453926 +neg,NEG-C018365,O=C(O)C1CCN(C(=O)c2cc(Cl)ccc2F)CC1,val,6,1,1,39408 +neg,NEG-C018367,O=C(O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1,val,7,1,1,41345 +neg,NEG-C018369,O=C(O)C1CCN(C(=O)c2ccc(NC(=O)C3CCCOC3)cc2)CC1,val,8,1,1,264477 +neg,NEG-C018370,O=C(O)C1CCN(C(=O)c2ccc(Oc3ccccc3)o2)CC1,val,5,1,1,523430 +neg,NEG-C018395,O=C(O)C1CCN1S(=O)(=O)c1cc2ccccc2o1,val,5,1,1,449130 +neg,NEG-C018415,O=C(O)C1CCn2cncc2C1,val,8,1,1,434858 +neg,NEG-C018419,O=C(O)C1CN(C(=O)OCc2ccccc2)CCO1,val,8,1,1,44697 +neg,NEG-C018422,O=C(O)C1CN(S(=O)(=O)c2c[nH]c3ncccc23)CCC1(F)F,val,8,1,1,451240 +neg,NEG-C018440,O=C(O)C1CSC(Cc2ccccc2F)C(=O)N1,val,8,1,1,23968 +neg,NEG-C018443,O=C(O)C1Cc2cc(Cl)ccc2O1,val,8,1,1,559616 +neg,NEG-C018445,O=C(O)C1Cc2ccc(OC(F)F)cc2O1,val,8,1,1,447552 +neg,NEG-C018457,O=C(O)CC(CNC(=O)Cc1c[nH]c2ccccc12)c1ccc(Cl)cc1,val,5,1,1,279195 +neg,NEG-C018458,O=C(O)CC(CNC(=O)OCc1ccccc1)c1ccc(Cl)cc1,val,8,1,1,209128 +neg,NEG-C018460,O=C(O)CC(NC(=O)C1CCCC1)c1ccccn1,val,8,1,1,71556 +neg,NEG-C018464,O=C(O)CC(NC(=O)c1ccncc1)c1ccc(F)cc1F,val,8,1,1,83493 +neg,NEG-C018476,O=C(O)CC1(NC(=O)c2cccc(C(F)(F)F)c2)CCC1,val,8,1,1,453936 +neg,NEG-C018488,O=C(O)CC1CC(c2ccccc2)=NO1,val,5,1,1,12233 +neg,NEG-C018489,O=C(O)CC1CCC(=O)N1,val,1,1,1,501016 +neg,NEG-C018493,O=C(O)CC1CCC2(CC1)CCN(c1cc(OC(F)(F)F)ccc1Cl)CC2,val,2,1,1,261172 +neg,NEG-C018494,O=C(O)CC1CCCC(=O)N1,val,5,1,1,431435 +neg,NEG-C018498,O=C(O)CC1CCCCN1S(=O)(=O)c1ccc(Cl)cc1,val,5,1,1,507740 +neg,NEG-C018505,O=C(O)CC1CCCN1C(=O)Cc1ccsc1,val,5,1,1,28412 +neg,NEG-C018508,O=C(O)CC1CCCS(=O)(=O)C1,val,8,1,1,431818 +neg,NEG-C018513,O=C(O)CC1CCN(C(=O)CCc2ccsc2)CC1,val,5,1,1,74603 +neg,NEG-C018514,O=C(O)CC1CCN(C(=O)Cc2cccs2)CC1,val,5,1,1,47717 +neg,NEG-C018519,O=C(O)CC1CN(C(=O)c2cc3ccccc3[nH]2)CCO1,val,8,1,1,93637 +neg,NEG-C018522,O=C(O)CC1COCCN1C(=O)C1OCCc2ccccc21,val,8,1,1,140949 +neg,NEG-C018526,O=C(O)CC1COCCN1C(=O)c1cccs1,val,5,1,1,15165 +neg,NEG-C018528,O=C(O)CC1COCCN1S(=O)(=O)c1ccccc1,val,5,1,1,450380 +neg,NEG-C018531,O=C(O)CC1CSc2ccccc2O1,val,5,1,1,881 +neg,NEG-C018533,O=C(O)CC1OCc2cc(Cl)ccc21,val,4,1,1,8951 +neg,NEG-C018538,O=C(O)CCC(=O)N1CCc2[nH]cnc2C1c1cccc2[nH]ccc12,val,5,1,1,529308 +neg,NEG-C018541,O=C(O)CCC(=O)Nc1ccc(Br)c2cccnc12,val,5,1,1,36363 +neg,NEG-C018542,O=C(O)CCC(=O)Nc1ccc(Br)cn1,val,5,1,1,445940 +neg,NEG-C018561,O=C(O)CCC1C(=O)Nc2ccccc21,val,5,1,1,12026 +neg,NEG-C018578,O=C(O)CCCC(=O)C(=O)O,val,5,1,1,430833 +neg,NEG-C018587,O=C(O)CCCCCCCC(=O)O,val,16,1,1,443229 +neg,NEG-C018604,O=C(O)CCCCNC(=O)C1CCc2ncncc2C1,val,8,1,1,73626 +neg,NEG-C018612,O=C(O)CCCN1CCOC(c2ccc(OC(F)F)cc2)C1,val,8,1,1,102203 +neg,NEG-C018614,O=C(O)CCCNC(=O)c1ccc2c(c1)CCC(=O)N2,val,8,1,1,66648 +neg,NEG-C018625,O=C(O)CCN(CC1CCCO1)C(=O)c1cnn2cccc(Cl)c12,val,5,1,1,133379 +neg,NEG-C018635,O=C(O)CCN1c2ccccc2Sc2ccccc21,val,5,1,1,86350 +neg,NEG-C018642,O=C(O)CCNC(=O)c1ccc2c(c1)OCC(=O)N2,val,5,1,1,24557 +neg,NEG-C018650,O=C(O)CCSC(SCCc1ccccc1)c1ccc(/C=C/c2ccnc3cc(Cl)ccc23)cc1,val,5,1,1,401849 +neg,NEG-C018660,O=C(O)CCc1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12,val,5,1,1,450926 +neg,NEG-C018673,O=C(O)CCc1cccc(O)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,val,8,1,1,514528 +neg,NEG-C018681,O=C(O)CCc1nc2cc(C(F)(F)F)ccc2s1,val,8,1,1,19968 +neg,NEG-C018688,O=C(O)CCn1c(=O)oc2ccccc21,val,8,1,1,9983 +neg,NEG-C018694,O=C(O)CCn1ccc2cc(Cl)ccc21,val,5,1,1,10258 +neg,NEG-C018699,O=C(O)CCn1ccnc1,val,4,1,1,430374 +neg,NEG-C018709,O=C(O)CN(CC(=O)O)c1ccccc1OCCOc1ccccc1N(CC(=O)O)CC(=O)O,val,8,1,1,337379 +neg,NEG-C018711,O=C(O)CN(CC1CC1)C(=O)Cn1ccc(=O)[nH]c1=O,val,5,1,1,27915 +neg,NEG-C018712,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,val,9,1,1,5330 +neg,NEG-C018722,O=C(O)CN1C(=O)Cc2ccccc21,val,5,1,1,9786 +neg,NEG-C018728,O=C(O)CN1CCC(c2ccccc2)NC1=O,val,4,1,1,449929 +neg,NEG-C018732,O=C(O)CN1N=C(C(F)(F)F)CC1=O,val,8,1,1,429632 +neg,NEG-C018738,O=C(O)CNC(=O)C1CCCC1,val,4,1,1,501652 +neg,NEG-C018740,O=C(O)CNC(=O)C1CCOCC1,val,5,1,1,436016 +neg,NEG-C018744,O=C(O)CNC(=O)CNC(=O)c1ccc(F)cc1,val,5,1,1,11531 +neg,NEG-C018749,O=C(O)CNC(=O)NC1CCCCC1,val,8,1,1,559266 +neg,NEG-C018753,O=C(O)CNC(=O)[C@@H]1CCCN1,val,6,1,1,431725 +neg,NEG-C018754,O=C(O)CNC(=O)c1c(-c2ccccc2)oc2ccc(OCc3ccccc3)cc12,val,5,1,1,362110 +neg,NEG-C018755,O=C(O)CNC(=O)c1c(=O)cc(CCc2ccccc2)n2[nH]cnc12,val,13,1,1,165317 +neg,NEG-C018759,O=C(O)CNC(=O)c1c(O)c2ccccc2n(OCC2CC2)c1=O,val,5,1,1,127753 +neg,NEG-C018771,O=C(O)CNC(=O)c1cccc(F)c1,val,5,1,1,559959 +neg,NEG-C018777,O=C(O)CNC(=O)c1cccnc1,val,13,1,1,438334 +neg,NEG-C018789,O=C(O)CNc1cccc(F)c1,val,5,1,1,502298 +neg,NEG-C018795,O=C(O)CNc1ncnc2ccccc12,val,5,1,1,9281 +neg,NEG-C018796,O=C(O)CNc1ncnc2sc3c(c12)CCCC3,val,8,1,1,25497 +neg,NEG-C018800,O=C(O)COCC1CCC(COC(=O)N(c2ccccc2)c2ccc(Cl)cc2)CC1,val,5,1,1,355531 +neg,NEG-C018807,O=C(O)COc1ccc(Cl)cc1CO,val,5,1,1,446047 +neg,NEG-C018824,O=C(O)CSc1nnc(-c2ccc(Cl)cc2)o1,val,5,1,1,6801 +neg,NEG-C018831,O=C(O)C[C@@H](O)C(=O)O,val,5,1,1,424745 +neg,NEG-C018832,O=C(O)C[C@@H]1C(=O)OC2[C@H]3COC(=O)c4cc(O)c(O)c(O)c4-c4c(cc(O)c(O)c4O)C(=O)O[C@@H]2[C@@H](OC(=O)c2cc(O)c(O)c4c2[C@H]1[C@H](O)C(=O)O4)[C@H](OC(=O)c1cc(O)c(O)c(O)c1)O3,val,5,1,1,419971 +neg,NEG-C018837,O=C(O)C[C@@H]1COc2cc(O)ccc21,val,5,1,1,956 +neg,NEG-C018849,O=C(O)C[C@H]1COc2cc(O)ccc21,val,5,1,1,951 +neg,NEG-C018852,O=C(O)Cc1c(/C=C/C(=O)O[C@H](Cc2ccc(O)c(O)c2)C(=O)O)ccc(O)c1O,val,8,1,1,537827 +neg,NEG-C018859,O=C(O)Cc1cc(=O)n(-c2ccc(F)cc2)[nH]1,val,5,1,1,448698 +neg,NEG-C018862,O=C(O)Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1,val,3,1,1,80284 +neg,NEG-C018865,O=C(O)Cc1cc(O)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,val,5,1,1,72809 +neg,NEG-C018867,O=C(O)Cc1ccc(=O)[nH]c1,val,3,1,1,433375 +neg,NEG-C018868,O=C(O)Cc1ccc(C(F)(F)F)cc1,val,4,1,1,444585 +neg,NEG-C018875,O=C(O)Cc1ccc(OCc2ccccc2)c(O)c1,val,5,1,1,88782 +neg,NEG-C018886,O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl,val,32,1,1,56097 +neg,NEG-C018887,O=C(O)Cc1ccccc1O,val,5,1,1,438539 +neg,NEG-C018890,O=C(O)Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc12,val,5,1,1,344874 +neg,NEG-C018898,O=C(O)Cc1csc(-c2cccc(C(F)(F)F)c2)n1,val,5,1,1,34622 +neg,NEG-C018904,O=C(O)Cn1[nH]c2ccccc2c1=O,val,8,1,1,445696 +neg,NEG-C018908,O=C(O)Cn1c(C(F)(F)F)nc2ccccc21,val,8,1,1,6832 +neg,NEG-C018924,O=C(O)Cn1ccc(=O)c2ccccc21,val,5,1,1,21054 +neg,NEG-C018948,O=C(O)Cn1nc(C(F)(F)F)c(Cl)c1C1CC1,val,8,1,1,445023 +neg,NEG-C018950,O=C(O)Cn1nc(C(F)(F)F)c2c1CCCC2,val,8,1,1,1238 +neg,NEG-C018958,O=C(O)Cn1nnnc1C1CC1,val,5,1,1,430796 +neg,NEG-C018963,O=C(O)[C@@H](Cc1ccccc1)Nc1cc(-c2ccc(OCc3ccccc3)cc2)ncn1,val,5,1,1,383895 +neg,NEG-C018970,O=C(O)[C@@H]1CCC(=O)N1C(=O)OCc1ccccc1,val,5,1,1,40836 +neg,NEG-C018974,O=C(O)[C@@H]1CCCN(C(=O)OCc2ccccc2)N1,val,5,1,1,45702 +neg,NEG-C018983,O=C(O)[C@@H]1CNC(=O)N1C(=O)OCc1ccccc1,val,5,1,1,24567 +neg,NEG-C018985,O=C(O)[C@@H]1C[C@@H]1c1nc(C(F)(F)F)no1,val,8,1,1,432459 +neg,NEG-C019002,O=C(O)[C@H](Cc1c[nH]c2ccccc12)N1C(=O)c2ccccc2C1=O,val,5,1,1,239504 +neg,NEG-C019018,O=C(O)[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO,val,5,1,1,33811 +neg,NEG-C019019,O=C(O)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,val,8,1,1,432001 +neg,NEG-C019027,O=C(O)[C@H]1CCCN1C(=O)C1SCCc2sccc21,val,8,1,1,507590 +neg,NEG-C019039,O=C(O)[C@H]1C[C@@H](O)CN1,val,5,1,1,427885 +neg,NEG-C019043,O=C(O)[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O,val,5,1,1,428628 +neg,NEG-C019052,O=C(O)[C@H]1O[C@@H](Oc2cc(O)c3c(=O)cc(-c4ccc(O)c(O)c4)oc3c2)[C@H](O)[C@@H](O)[C@@H]1O,val,16,1,1,305947 +neg,NEG-C019053,O=C(O)[C@H]1O[C@@H](Oc2cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@@H](O)[C@@H]1O,val,13,1,1,305872 +neg,NEG-C019055,O=C(O)[C@H]1O[C@@H](Oc2cc3oc(-c4ccc(O)cc4)cc(=O)c3c(O)c2O)[C@H](O)[C@@H](O)[C@@H]1O,val,5,1,1,305942 +neg,NEG-C019057,O=C(O)[C@H]1[C@@H](O)CCN1C(=O)OCc1ccccc1,val,8,1,1,44705 +neg,NEG-C019075,O=C(O)c1c(F)cccc1-n1cccn1,val,5,1,1,6927 +neg,NEG-C019079,O=C(O)c1c(O)cc(=O)n2c1CCC2,val,5,1,1,446636 +neg,NEG-C019084,O=C(O)c1c[nH]c(=O)c2ccccc12,val,5,1,1,7326 +neg,NEG-C019089,O=C(O)c1c[nH]c2c(ccc3cccnc32)c1=O,val,5,1,1,54352 +neg,NEG-C019092,O=C(O)c1c[nH]c2cc(Cl)c(-c3ccc(C4(O)CCC4)cc3)cc12,val,5,1,1,241059 +neg,NEG-C019100,O=C(O)c1c[nH]c2cccnc12,val,8,1,1,437430 +neg,NEG-C019106,O=C(O)c1c[nH]ncc1=O,val,8,1,1,427292 +neg,NEG-C019109,O=C(O)c1cc(-c2cc(C(=O)O)c3ccccc3n2)nc2ccccc12,val,18,1,2,273528 +neg,NEG-C019110,O=C(O)c1cc(-c2cc(F)ccc2F)no1,val,8,1,1,6213 +neg,NEG-C019119,O=C(O)c1cc(-c2ccccc2)n[nH]1,val,5,1,1,8037 +neg,NEG-C019126,O=C(O)c1cc(-c2ccccn2)ccc1Cl,val,3,1,1,34561 +neg,NEG-C019131,O=C(O)c1cc(-c2cccs2)[nH]n1,val,8,1,1,558746 +neg,NEG-C019133,O=C(O)c1cc(-n2ccnc2)ccc1O,val,5,1,1,8355 +neg,NEG-C019138,O=C(O)c1cc(=O)c2ccc(Cl)cc2o1,val,5,1,1,447386 +neg,NEG-C019144,O=C(O)c1cc(=O)n(-c2ccccc2)[nH]1,val,5,1,1,8393 +neg,NEG-C019154,O=C(O)c1cc(C(F)(F)F)ns1,val,5,1,1,427072 +neg,NEG-C019161,O=C(O)c1cc(C2CCN(C(=O)C3CC3)CC2)[nH]n1,val,8,1,1,46942 +neg,NEG-C019164,O=C(O)c1cc(Cl)c(Cl)cc1C(=O)N1CCCCC1,val,5,1,1,39338 +neg,NEG-C019180,O=C(O)c1cc(F)cc(OC(F)F)c1,val,8,1,1,436885 +neg,NEG-C019198,O=C(O)c1cc(N2CCNC2=O)ccc1F,val,5,1,1,9079 +neg,NEG-C019202,O=C(O)c1cc(NCc2c(F)c(F)c(C(F)(F)F)c(F)c2F)ccc1O,val,8,1,1,115447 +neg,NEG-C019206,O=C(O)c1cc(Nc2ccnc(Nc3ccccc3)n2)ccc1O,val,1,1,1,522028 +neg,NEG-C019211,O=C(O)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O,val,16,1,1,115484 +neg,NEG-C019216,O=C(O)c1cc(O)c2cccc(O)c2c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,val,5,1,1,523840 +neg,NEG-C019218,O=C(O)c1cc(O)c2ccsc2c1,val,8,1,1,444404 +neg,NEG-C019221,O=C(O)c1cc(O)cc(O)c1,val,5,1,1,433028 +neg,NEG-C019229,O=C(O)c1cc(S(=O)(=O)N(Cc2ccccc2)C2CC2)cs1,val,8,1,1,91769 +neg,NEG-C019231,O=C(O)c1cc(S(=O)(=O)N2CCCCC2)cs1,val,5,1,1,4084 +neg,NEG-C019243,O=C(O)c1cc2c(Cl)c(N3CCN(S(=O)(=O)c4c(Cl)cccc4Cl)CC3)ccc2o1,val,8,1,1,532553 +neg,NEG-C019251,O=C(O)c1cc2c([nH]c1=O)CCC2,val,8,1,1,446519 +neg,NEG-C019260,O=C(O)c1cc2cc[nH]c(=O)c2s1,val,5,1,1,437167 +neg,NEG-C019265,O=C(O)c1cc2cccc([N+](=O)[O-])c2[nH]1,val,5,1,1,444342 +neg,NEG-C019270,O=C(O)c1cc2ccccc2n1Cc1ccncc1,val,5,1,1,83933 +neg,NEG-C019286,O=C(O)c1ccc(-c2ccc(Cl)cc2)s1,val,10,1,1,19578 +neg,NEG-C019292,O=C(O)c1ccc(-c2ccccn2)[nH]c1=O,val,5,1,1,20197 +neg,NEG-C019304,O=C(O)c1ccc(-c2nc(C(=O)c3c(Cl)cccc3C3CC3)n3cccnc23)cc1O,val,5,1,1,347587 +neg,NEG-C019312,O=C(O)c1ccc(-n2cnc3ccccc32)nc1,val,8,1,1,54936 +neg,NEG-C019314,O=C(O)c1ccc(-n2cnnc2)cc1,val,8,1,1,559663 +neg,NEG-C019319,O=C(O)c1ccc(=O)[nH]n1,val,5,1,1,427255 +neg,NEG-C019338,O=C(O)c1ccc(C(=O)NS(=O)(=O)c2ccccc2)s1,val,8,1,1,35590 +neg,NEG-C019340,O=C(O)c1ccc(C(=O)O)cc1,val,5,1,1,437763 +neg,NEG-C019341,O=C(O)c1ccc(C(=O)O)o1,val,5,1,1,429518 +neg,NEG-C019347,O=C(O)c1ccc(C(F)(F)F)s1,val,5,1,1,500939 +neg,NEG-C019366,O=C(O)c1ccc(Cl)c(NC(=O)c2cccs2)c1,val,8,1,1,34604 +neg,NEG-C019372,O=C(O)c1ccc(Cn2cc(-c3ccc(C(=O)NCc4cccnc4)cc3)nn2)cc1,val,5,1,1,348748 +neg,NEG-C019373,O=C(O)c1ccc(Cn2cc(Cl)cn2)o1,val,5,1,1,444504 +neg,NEG-C019382,O=C(O)c1ccc(F)cc1C(F)(F)F,val,8,1,1,436707 +neg,NEG-C019384,O=C(O)c1ccc(F)s1,val,9,1,1,427206 +neg,NEG-C019394,O=C(O)c1ccc(NS(=O)(=O)c2cnn(C3CCOC3)c2)cc1,val,8,1,1,64418 +neg,NEG-C019397,O=C(O)c1ccc(Nc2ccnc(Nc3cccc(C(=O)O)c3)n2)cc1,val,5,1,1,200750 +neg,NEG-C019401,O=C(O)c1ccc(Nc2nccc(Nc3cccc(C(=O)O)c3)n2)cc1,val,5,1,1,200755 +neg,NEG-C019404,O=C(O)c1ccc(O)c(O)c1O,val,8,1,1,433068 +neg,NEG-C019414,O=C(O)c1ccc(OCCNC(=O)c2ccncc2)cc1,val,8,1,1,88037 +neg,NEG-C019420,O=C(O)c1ccc(S(=O)(=O)C2CCCC2)cc1,val,8,1,1,450139 +neg,NEG-C019423,O=C(O)c1ccc(S(=O)(=O)N2CCCC2)cc1,val,8,1,1,15190 +neg,NEG-C019432,O=C(O)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1,val,8,1,1,36001 +neg,NEG-C019439,O=C(O)c1ccc2c(=O)n3c(nc2c1)CCCCC3,val,4,1,1,61619 +neg,NEG-C019442,O=C(O)c1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21,val,10,1,1,302483 +neg,NEG-C019443,O=C(O)c1ccc2c(c1)CCCS2(=O)=O,val,8,1,1,987 +neg,NEG-C019444,O=C(O)c1ccc2c(c1)CCN2S(=O)(=O)CCC(F)(F)F,val,8,1,1,23668 +neg,NEG-C019445,O=C(O)c1ccc2c(c1)CCN2S(=O)(=O)c1cnc[nH]1,val,8,1,1,22724 +neg,NEG-C019452,O=C(O)c1ccc2cccnc2c1O,val,8,1,1,7353 +neg,NEG-C019460,O=C(O)c1ccc2nc(C(F)(F)F)cn2c1,val,8,1,1,443864 +neg,NEG-C019463,O=C(O)c1ccc2nc(C3CC3)cn2c1,val,5,1,1,503561 +neg,NEG-C019484,O=C(O)c1cccc(C(=O)N2CCCC2)n1,val,3,1,1,13260 +neg,NEG-C019490,O=C(O)c1cccc(C(=O)Nc2cccc(C(=O)N3CCCCC3)c2)c1,val,8,1,1,282572 +neg,NEG-C019491,O=C(O)c1cccc(C(F)(F)F)c1,val,8,1,1,502233 +neg,NEG-C019492,O=C(O)c1cccc(CCNS(=O)(=O)CC2CC2)c1,val,5,1,1,47969 +neg,NEG-C019501,O=C(O)c1cccc(CNC(=O)c2ccccn2)c1,val,5,1,1,453486 +neg,NEG-C019505,O=C(O)c1cccc(CS(=O)(=O)N2CCC(O)C2)c1,val,8,1,1,450372 +neg,NEG-C019511,O=C(O)c1cccc(NC(=O)C2CCCO2)c1,val,8,1,1,449645 +neg,NEG-C019514,O=C(O)c1cccc(NC(=O)c2cccnc2)c1,val,8,1,1,451003 +neg,NEG-C019515,O=C(O)c1cccc(NC(=O)c2ccco2)c1,val,8,1,1,506581 +neg,NEG-C019520,O=C(O)c1cccc(Nc2ccnc(Nc3ccc(N4CCCCC4)cc3)n2)c1,val,5,1,1,336587 +neg,NEG-C019522,O=C(O)c1cccc(Nc2ccnc(Nc3ccccc3C(=O)O)n2)c1,val,2,1,1,200760 +neg,NEG-C019528,O=C(O)c1cccc(O)c1OC(F)(F)F,val,5,1,1,436929 +neg,NEG-C019529,O=C(O)c1cccc(OC(F)F)c1,val,6,1,1,558724 +neg,NEG-C019537,O=C(O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1,val,5,1,1,125242 +neg,NEG-C019538,O=C(O)c1cccc2[nH]c(=O)[nH]c12,val,8,1,1,437651 +neg,NEG-C019543,O=C(O)c1cccc2ccncc12,val,3,1,1,7160 +neg,NEG-C019546,O=C(O)c1cccc2nccn12,val,5,1,1,437407 +neg,NEG-C019555,O=C(O)c1ccccc1-n1cncn1,val,5,1,1,559686 +neg,NEG-C019559,O=C(O)c1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1,val,8,1,1,274682 +neg,NEG-C019573,O=C(O)c1ccccc1NC(=O)N1CCC(c2ccccc2C(F)(F)F)CC1,val,8,1,1,279566 +neg,NEG-C019577,O=C(O)c1ccccc1Nc1cccc(C(F)(F)F)c1,val,13,1,1,55427 +neg,NEG-C019586,O=C(O)c1ccccc1S(=O)(=O)N1CCCC1,val,8,1,1,15222 +neg,NEG-C019593,O=C(O)c1cccnc1C(=O)O,val,4,1,1,432705 +neg,NEG-C019606,O=C(O)c1ccnc(N2CCCC2CO)c1,val,8,1,1,15695 +neg,NEG-C019610,O=C(O)c1ccnc(Oc2ccc(F)cc2F)c1,val,8,1,1,506445 +neg,NEG-C019624,O=C(O)c1ccoc1S(=O)(=O)c1ccccc1,val,5,1,1,504920 +neg,NEG-C019626,O=C(O)c1cn(-c2cccc(C(F)(F)F)c2)nn1,val,4,1,1,6477 +neg,NEG-C019630,O=C(O)c1cn(CC(=O)N2CCCC2)c2ccccc12,val,5,1,1,513330 +neg,NEG-C019637,O=C(O)c1cn[nH]c(=O)c1,val,16,1,1,427260 +neg,NEG-C019640,O=C(O)c1cn[nH]c1-c1ccc(F)c(Cl)c1,val,5,1,1,6292 +neg,NEG-C019642,O=C(O)c1cn[nH]c1-c1cccc(Cl)c1,val,5,1,1,6695 +neg,NEG-C019645,O=C(O)c1cnc(-c2ccccc2)[nH]1,val,5,1,1,8032 +neg,NEG-C019661,O=C(O)c1cnc2c(cnn2C2CCCC2)c1,val,3,1,1,25398 +neg,NEG-C019662,O=C(O)c1cnc2ccc(F)cc2c1,val,5,1,1,447406 +neg,NEG-C019670,O=C(O)c1cnc2ncc(Cl)cn12,val,1,1,1,432244 +neg,NEG-C019671,O=C(O)c1cnc2nccn2c1,val,5,1,1,432518 +neg,NEG-C019672,O=C(O)c1cnc2ncnn2c1C(F)F,val,8,1,1,432280 +neg,NEG-C019674,O=C(O)c1cnc[nH]c1=O,val,16,1,1,427268 +neg,NEG-C019675,O=C(O)c1cncc(-c2ccc(OC(F)(F)F)cc2)n1,val,8,1,1,34440 +neg,NEG-C019680,O=C(O)c1cncc(C(F)(F)F)n1,val,5,1,1,429387 +neg,NEG-C019682,O=C(O)c1cncc2c(C(F)(F)F)cccc12,val,8,1,1,504812 +neg,NEG-C019685,O=C(O)c1cncnc1C1CC1,val,8,1,1,438268 +neg,NEG-C019698,O=C(O)c1cnn(-c2ccncc2)c1,val,5,1,1,559676 +neg,NEG-C019708,O=C(O)c1cnn(Cc2cccc(Cl)c2)c1,val,4,1,1,20512 +neg,NEG-C019715,O=C(O)c1cnoc1-c1ccccc1,val,5,1,1,7321 +neg,NEG-C019725,O=C(O)c1conc1-c1ccc(Cl)cc1,val,5,1,1,6349 +neg,NEG-C019727,O=C(O)c1csc(-c2ccc(O)cc2)n1,val,8,1,1,7473 +neg,NEG-C019731,O=C(O)c1csc(CCNC(=O)c2ccccn2)n1,val,5,1,1,22714 +neg,NEG-C019732,O=C(O)c1csc(CCNC(=O)c2ccco2)n1,val,5,1,1,10864 +neg,NEG-C019733,O=C(O)c1csc(CN2CCCC2Cc2ccc(F)cc2)n1,val,2,1,1,130472 +neg,NEG-C019739,O=C(O)c1n[nH]c(=O)c2ccccc12,val,8,1,1,559464 +neg,NEG-C019746,O=C(O)c1nc(=O)[nH]c(=O)[nH]1,val,7,1,1,424625 +neg,NEG-C019755,O=C(O)c1ncccc1S(=O)(=O)NC1CCc2ccccc2C1,val,8,1,1,127625 +neg,NEG-C019759,O=C(O)c1ncoc1C(F)(F)F,val,5,1,1,427103 +neg,NEG-C019762,O=C(O)c1nn(-c2ccc(F)c(F)c2)c2c1CCC2,val,5,1,1,36009 +neg,NEG-C019789,O=C(O)c1occc1CN1C(=O)Cc2ccccc21,val,8,1,1,56870 +neg,NEG-C019792,O=C(O)c1ocnc1C(F)F,val,5,1,1,427154 +neg,NEG-C019794,O=C(O)c1onc2c1CCCC2,val,5,1,1,438977 +neg,NEG-C019795,O=C(O)c1onc2ccccc12,val,5,1,1,437139 +neg,NEG-C019797,O=C(O)c1sc(C2CC2)nc1-c1ccccc1,val,5,1,1,37413 +neg,NEG-C019801,O=C(O)c1sccc1CN1CCCCCC1CO,val,5,1,1,452720 +neg,NEG-C019803,O=C(O)c1sccc1S(=O)(=O)N1CCCc2ccccc21,val,3,1,1,59971 +neg,NEG-C019809,O=C(OC1C=C(CO)C2C(OC3OC(CO)C(O)C(O)C3O)OC=CC12O)c1ccc(O)cc1,val,5,1,1,546062 +neg,NEG-C019813,O=C(OCC(O)CO)c1ccccc1Nc1ccnc2cc(Cl)ccc12,val,24,1,1,242868 +neg,NEG-C019815,O=C(OCC1OC(OC(=O)c2cc(O)c(O)c(O)c2)C(O)C(O)C1O)c1cc(O)c(O)c(O)c1,val,5,1,1,283808 +neg,NEG-C019816,O=C(OCC1OC(Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)C(O)C(O)C1O)c1cc(O)c(O)c(O)c1,val,5,1,1,397773 +neg,NEG-C019818,O=C(OCC1OC(Oc2ccc(/C=C\c3cc(O)cc(O)c3)cc2)C(O)C(O)C1O)c1cc(O)c(O)c(O)c1,val,8,1,1,391825 +neg,NEG-C019820,O=C(OCCO)c1ccc(NS(=O)(=O)c2cccc(-c3cc(F)ccc3O)c2)cc1O,val,5,1,1,305311 +neg,NEG-C019825,O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1,val,5,1,1,283813 +neg,NEG-C019828,O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1,val,6,1,1,391223 +neg,NEG-C019832,O=C(OC[C@H]1O[C@@H](OC2CCC(=O)c3c(O)ccc(O)c32)[C@H](O)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1,val,5,1,1,354182 +neg,NEG-C019854,O=C(O[C@@H]1[C@@H](O)[C@H](Oc2cc(O)c3c(c2)O[C@H](c2ccccc2)CC3=O)O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)O[C@@H]12)c1cc(O)c(O)c(O)c1,val,6,1,1,420523 +neg,NEG-C019856,O=C(O[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1,val,5,1,1,46325 +neg,NEG-C019865,O=C(Oc1ccc(Sc2ccc(O)cc2)cc1)c1ccco1,val,10,1,1,157076 +neg,NEG-C019867,O=C(Oc1cccc(NC(=O)c2cccs2)c1)c1ccco1,val,8,1,1,116769 +neg,NEG-C019872,O=C([C@@H]1C[C@H]2CC[C@@H]1O2)N1CCC(c2n[nH]c(=O)[nH]2)CC1,val,8,1,1,75855 +neg,NEG-C019873,O=C([O-])C[n+]1c(-c2cscn2)[nH]c2ccccc21,val,8,1,1,35343 +neg,NEG-C019874,O=C(c1[nH]nc2c(=O)[nH]cnc12)N(Cc1ccccc1F)C1CC1,val,5,1,1,120813 +neg,NEG-C019877,O=C(c1c(-c2ccccc2)oc2ccc(O)cc12)N1CCOCC1,val,9,1,2,244332 +neg,NEG-C019884,O=C(c1c[nH]c2ccccc12)N1CCCC(Oc2cccnn2)C1,val,8,1,1,473042 +neg,NEG-C019919,O=C(c1cc2ccccc2[nH]1)N1CCCC(Oc2cnccn2)C1,val,5,1,1,472917 +neg,NEG-C019933,O=C(c1ccc(Br)cc1)N1CCc2nc[nH]c2C1,val,5,1,1,37587 +neg,NEG-C019940,O=C(c1ccc(Cn2cc(Br)cn2)o1)N1N=C(C(F)F)CC1(O)C(F)F,val,8,1,1,55874 +neg,NEG-C019966,O=C(c1ccc2cc[nH]c2c1)N1C[C@H]2C[C@@H]1CC2NS(=O)(=O)c1cccs1,val,7,1,1,249580 +neg,NEG-C019972,O=C(c1ccc[nH]c1=O)N1CCC(Cc2ccc(F)cc2)CC1,val,4,1,1,213042 +neg,NEG-C019974,O=C(c1cccc(-c2noc(=O)[nH]2)c1)N1CCC(c2nnc3n2CCC3)CC1,val,8,1,1,254449 +neg,NEG-C019975,O=C(c1cccc(NS(=O)(=O)c2cccc(F)c2)c1)N1CCN(c2ccccc2)CC1,val,6,1,1,491783 +neg,NEG-C019979,O=C(c1cccc2[nH]ccc12)N1CCCC1c1nc(-c2cccc(Cl)c2)no1,val,8,1,1,303975 +neg,NEG-C019983,O=C(c1ccccc1)N1CCCc2cc(NS(=O)(=O)CCOc3ccccc3)ccc21,val,8,1,1,365520 +neg,NEG-C019986,O=C(c1ccccc1)c1c(-c2ccccc2)[nH]c2ccccc2c1=O,val,6,1,1,328179 +neg,NEG-C019994,O=C(c1ccccc1Cl)c1c(O)c2ccccc2oc1=O,val,4,1,1,155552 +neg,NEG-C019998,O=C(c1cccs1)N1CCC(C(=O)O)(C(F)(F)F)C1,val,5,1,1,10433 +neg,NEG-C020000,O=C(c1ccn[nH]1)N1CCN(c2ncc(Cl)cc2Cl)CC1,val,5,1,1,39320 +neg,NEG-C020015,O=C(c1cnc2ccc(F)cc2c1Nc1cccc(F)c1)N1CCCCC1,val,5,1,1,306524 +neg,NEG-C020018,O=C(c1cncc(O)c1)N1CCN(c2ncnc(-c3ccccc3)c2F)CC1,val,6,1,1,277635 +neg,NEG-C020022,O=C(c1csc(=O)[nH]1)N1CCC(c2ccc(O)cc2)CC1,val,8,1,1,93373 +neg,NEG-C020030,O=C(c1nc(Cc2ccc(Cl)cc2)n2ccccc12)C(F)(F)F,val,10,1,2,115786 +neg,NEG-C020035,O=C1/C(=C/c2cc(O)c(O)c(O)c2)Oc2cc(O)cc(O)c21,val,5,1,1,81875 +neg,NEG-C020038,O=C1/C(=C/c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c21,val,11,1,1,81825 +neg,NEG-C020049,O=C1C(CSCc2ccccc2)NC(=S)N1C1CCCCC1,val,8,1,1,187339 +neg,NEG-C020058,O=C1C=C(O)c2ccccc2C1=O,val,5,1,1,6575 +neg,NEG-C020067,O=C1CC(C(=O)NCCCN2CCCC2=O)=NN1,val,4,1,1,17559 +neg,NEG-C020070,O=C1CC(C(=O)Nc2cnn(CC3CCCO3)c2)CN1,val,8,1,1,49359 +neg,NEG-C020080,O=C1CC(Cc2ccc(C(=O)N3CCC[C@@H]3CO)cc2)C(=O)N1,val,5,1,1,524625 +neg,NEG-C020082,O=C1CC(NCc2ccco2)C(=O)N1c1ccc(Br)cc1,val,4,1,1,84950 +neg,NEG-C020092,O=C1CC(c2ccc(O)cc2)Oc2cc(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c21,val,8,1,1,314354 +neg,NEG-C020098,O=C1CC(c2ccccc2)CC2=C1C(c1cc(F)cc(F)c1)n1ncnc1N2,val,5,1,1,303380 +neg,NEG-C020112,O=C1CCC(C(=O)NCC2(c3ccc(Cl)cc3)CCCCC2)N1,val,5,1,1,226746 +neg,NEG-C020127,O=C1CCC(NC(=O)C2COc3ccccc3C2)C(=O)N1,val,8,1,1,93629 +neg,NEG-C020129,O=C1CCC(NC(=O)CCSc2ccccc2)C(=O)N1,val,5,1,1,66590 +neg,NEG-C020135,O=C1CCC(NC(=O)c2cccc(C(F)F)c2F)C2(CCC2)N1,val,5,1,1,130208 +neg,NEG-C020144,O=C1CCCCC(C(=O)O)N1,val,5,1,1,431417 +neg,NEG-C020166,O=C1CCCc2cc(S(=O)(=O)NC3CCC(O)CC3)ccc2N1,val,5,1,1,463939 +neg,NEG-C020168,O=C1CCN(C(=O)c2ccc(C(=O)Nc3ccccc3)cc2)CCN1,val,8,1,1,533420 +neg,NEG-C020172,O=C1CC[C@@H](C(=O)N2CSC[C@H]2C(=O)O)N1,val,10,1,1,441335 +neg,NEG-C020173,O=C1CC[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(=O)O)N1,val,8,1,1,146892 +neg,NEG-C020175,O=C1CC[C@H](NC(=O)c2cc(Cl)c[nH]2)[C@@H](c2ccccc2)N1,val,7,1,1,125518 +neg,NEG-C020177,O=C1CC[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(O)ccc(O)c21,val,1,1,1,144643 +neg,NEG-C020182,O=C1CCc2cc(CC(=O)N[C@@H]3CC(Cn4cccn4)C[C@H]3O)ccc2N1,val,5,1,1,293241 +neg,NEG-C020186,O=C1CCc2cc(OCCCCc3nnnn3C3CCCCC3)ccc2N1,val,5,1,1,298237 +neg,NEG-C020201,O=C1CN(C(=O)Nc2cc(C(F)(F)F)c[nH]c2=O)CCN1,val,5,1,1,11454 +neg,NEG-C020202,O=C1CN(C(=O)c2ccc3cc[nH]c3c2)CCCN1,val,8,1,1,63888 +neg,NEG-C020227,O=C1COc2ccc(S(=O)(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2N1,val,4,1,1,460630 +neg,NEG-C020234,O=C1CSc2ccc(S(=O)(=O)N3CCC(C(=O)NC4CC4)CC3)cc2N1,val,6,1,1,184012 +neg,NEG-C020243,O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O)c(-c3c(O)cc(O)c4c3O[C@H](c3ccc(O)cc3)CC4=O)c(O)c21,val,8,1,1,404987 +neg,NEG-C020244,O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c21,val,13,1,2,314344 +neg,NEG-C020247,O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c21,val,5,1,1,314326 +neg,NEG-C020254,O=C1C[C@@]2(C(=O)N1)C(=O)N(Cc1ccc(Br)cc1F)C(=O)c1cccn12,val,8,1,1,155846 +neg,NEG-C020255,O=C1C[C@H](NC(=O)c2cn(-c3ccc(Cl)c(Cl)c3)cn2)CO1,val,5,1,1,56037 +neg,NEG-C020257,O=C1C[C@H](c2ccc(O)cc2)Oc2c1c(O)cc(O)c2[C@@H]1C(=O)c2c(O)cc(O)cc2O[C@H]1c1ccc(O)cc1,val,7,1,1,404960 +neg,NEG-C020266,O=C1NC(=NCc2cccs2)S/C1=C\c1ccc2ncccc2c1,val,8,1,1,199345 +neg,NEG-C020270,O=C1NC(=O)/C(=C/c2ccc3nccnc3c2)S1,val,5,1,1,34454 +neg,NEG-C020279,O=C1NC(=O)C2(CCCCC2NC(=O)c2cc3ccccc3[nH]2)N1,val,8,1,1,172440 +neg,NEG-C020290,O=C1NC(=S)S/C1=C/c1ccccc1[N+](=O)[O-],val,4,1,1,503297 +neg,NEG-C020303,O=C1NCC(O)n2cc(Br)cc21,val,5,1,1,433094 +neg,NEG-C020304,O=C1NCCC1n1cc(Nc2nccn3nc(C4CC4)cc23)cn1,val,5,1,1,132266 +neg,NEG-C020307,O=C1NCCN(C(=O)NCC2(c3cccc(Cl)c3)CCOCC2)C1c1ccccc1,val,5,1,1,355452 +neg,NEG-C020308,O=C1NCCN(C(=O)c2ccc3cc[nH]c3c2)C1c1ccc(OC(F)(F)F)cc1,val,6,1,1,275255 +neg,NEG-C020319,O=C1NNc2nc(CN3Cc4ccccc4C3)nc3cccc1c23,val,5,1,1,202283 +neg,NEG-C020327,O=C1Nc2cc3[nH]nc(-c4ccncc4)c3cc2CN1Cc1ccccc1,val,5,1,1,304426 +neg,NEG-C020333,O=C1Nc2ccc(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)O1,val,13,1,1,80517 +neg,NEG-C020334,O=C1Nc2ccc(F)cc2C1CC(=O)N1CCCC(C(F)(F)F)C1,val,8,1,1,126390 +neg,NEG-C020337,O=C1Nc2ccc(S(=O)(=O)NC(Cc3c[nH]c4ccccc34)C(=O)O)c3cccc1c23,val,5,1,1,328817 +neg,NEG-C020338,O=C1Nc2ccc(S(=O)(=O)NC(Cc3ccccc3)C(=O)O)c3cccc1c23,val,8,1,1,275586 +neg,NEG-C020342,O=C1Nc2cccc3cc(S(=O)(=O)Nc4ccccc4Cl)cc1c23,val,8,1,1,155979 +neg,NEG-C020343,O=C1Nc2ccccc2-c2nc3ccccc3c(=O)n2-c2c(O)cccc21,val,5,1,1,302564 +neg,NEG-C020347,O=C1Nc2ccccc2C2(CCN(C[C@H](Cc3ccccc3)Nc3nc4ccc(F)cc4s3)CC2)N1,val,8,1,1,398365 +neg,NEG-C020351,O=C1Nc2nc(Cl)ccc2C2(CCN(C(=O)OCc3ccccc3)CC2)O1,val,8,1,1,478344 +neg,NEG-C020353,O=C1OC(C(O)CO)C(O)C1O,val,5,1,1,557406 +neg,NEG-C020357,O=C1OC(c2ccc(O)cc2)Cc2cc(O)cc(O)c21,val,5,1,1,84701 +neg,NEG-C020361,O=C1OC2(c3cc(I)c(O)c(I)c3Oc3c2cc(I)c(O)c3I)c2c(Cl)c(Cl)c(Cl)c(Cl)c21,val,4,1,1,541157 +neg,NEG-C020368,O=C1OCc2cc3cccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3c(O)c21,val,5,1,1,212204 +neg,NEG-C020376,O=C1Oc2cc(O)c3c(c2C12c1c(O)cc(O)cc1OC2c1ccc(O)c(O)c1)OC(c1ccc(O)c(O)c1)C(O)C3,val,5,1,1,405086 +neg,NEG-C020377,O=C1[C@H](CC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(O)cc2)N1c1ccc(F)cc1,val,13,1,1,362754 +neg,NEG-C020383,O=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3SCc3c2ccc(F)c3F)[C@@H]2COCCN12,val,8,1,1,548467 +neg,NEG-C020389,O=C1c2c(O)cc(O)cc2O[C@@H](c2ccc(O)cc2)[C@@H]1c1c(O)cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc12,val,8,1,1,553676 +neg,NEG-C020400,O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c21,val,10,1,1,343526 +neg,NEG-C020402,O=C1c2c(cc(O)c(C3OC(CO)C(O)C(O)C3O)c2O)OC12c1c(cc(O)c3c1OC(c1ccc(O)cc1)C(O)C3)OC2c1ccc(O)cc1,val,5,1,1,415770 +neg,NEG-C020416,O=C1c2ccccc2C(=O)c2c(O)cccc21,val,1,1,1,80316 +neg,NEG-C020419,O=C1c2ccccc2C(=O)c2c1cc(O[C@@H]1O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]1O)c(CO)c2O,val,5,1,1,551265 +neg,NEG-C020423,O=C1c2ccccc2C(=O)c2cc(O)ccc21,val,8,1,1,80320 +neg,NEG-C020436,O=C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO,val,5,1,1,428924 +neg,NEG-C020439,O=C[C@H](O)[C@H]1OC(=O)[C@@H](O)[C@H]1O,val,5,1,1,430838 +neg,NEG-C020440,O=Cc1c(O)cc(O)c(C=O)c1O,val,8,1,1,437768 +neg,NEG-C020446,O=Cc1cc(Cc2ccccc2)cc([N+](=O)[O-])c1O,val,4,1,1,56895 +neg,NEG-C020450,O=Cc1ccc(O)c(O)c1,val,7,1,1,432980 +neg,NEG-C020455,O=Nc1c(-c2c(O)[nH]c3cc(Br)ccc23)[nH]c2ccccc12,val,8,1,1,115693 +neg,NEG-C020462,O=P(O)(O)OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F,val,15,1,1,39761 +neg,NEG-C020474,O=S(=O)(CCOc1ccccc1)Nc1cnn(CC2CCCCO2)c1,val,8,1,1,190575 +neg,NEG-C020475,O=S(=O)(CCOc1ccccc1)c1nc2ccccc2[nH]1,val,8,1,1,87935 +neg,NEG-C020476,O=S(=O)(CCc1ccccc1)NC1CN(C2CCOCC2)C1,val,5,1,1,464406 +neg,NEG-C020508,O=S(=O)(NC1CCNCC1)c1cc(S(=O)(=O)c2ccccc2)ccc1C(F)(F)F,val,5,1,1,212919 +neg,NEG-C020527,O=S(=O)(NCC1CCCO1)c1cccc(C(F)(F)F)c1,val,5,1,1,26515 +neg,NEG-C020531,O=S(=O)(NCCCN1c2ccccc2CCc2ccc(Cl)cc21)c1ccc(OC(F)(F)F)cc1,val,8,1,1,363417 +neg,NEG-C020532,O=S(=O)(NCCN1CCC(c2cccs2)CC1)c1ccc(C(F)(F)F)cc1,val,8,1,1,220352 +neg,NEG-C020537,O=S(=O)(NCCc1ccccc1)c1ccc(Cl)c2ccccc12,val,5,1,1,203319 +neg,NEG-C020545,O=S(=O)(NCc1ccc(-c2ccco2)nc1)N1CCCC1,val,5,1,1,69205 +neg,NEG-C020553,O=S(=O)(NCc1cccnc1)c1ccc2cccc3c2c1CC3,val,8,1,1,203928 +neg,NEG-C020561,O=S(=O)(NCc1cccs1)c1cc(Cl)ccc1Cl,val,5,1,1,20460 +neg,NEG-C020562,O=S(=O)(NCc1cccs1)c1ccc(Cl)c2ccccc12,val,8,1,1,83470 +neg,NEG-C020576,O=S(=O)(N[C@H]1CCC[C@@H](N2c3ccccc3Oc3ccccc32)[C@@H]1O)c1ccc(OC(F)(F)F)cc1,val,8,1,1,550226 +neg,NEG-C020583,O=S(=O)(Nc1ccc(-c2cncnc2)cn1)c1cccc(Cl)c1,val,5,1,1,82447 +neg,NEG-C020586,O=S(=O)(Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)c1cccs1,val,8,1,1,54889 +neg,NEG-C020587,O=S(=O)(Nc1ccc(Cl)c(Cl)c1)N1CCCCC1,val,8,1,1,15450 +neg,NEG-C020589,O=S(=O)(Nc1ccc(Cn2cncn2)cc1)c1cc(F)cc(F)c1,val,5,1,1,512144 +neg,NEG-C020601,O=S(=O)(Nc1ccc2ccccc2c1)c1c(F)cccc1F,val,8,1,1,116435 +neg,NEG-C020603,O=S(=O)(Nc1cccc(C(F)(F)F)c1)c1ccc2c(c1)-c1oncc1CO2,val,8,1,1,156105 +neg,NEG-C020604,O=S(=O)(Nc1cccc(C(F)(F)F)c1)c1cccs1,val,6,1,1,19989 +neg,NEG-C020618,O=S(=O)(Nc1cnc(C2CC2)nc1)c1ccoc1,val,8,1,1,11809 +neg,NEG-C020621,O=S(=O)(Nc1cnc(CC2CC2)nc1)c1ccc2c(c1)COC2,val,5,1,1,131001 +neg,NEG-C020627,O=S(=O)(Nc1cnn(CC2CCCCO2)c1)c1cccnc1,val,6,1,1,72415 +neg,NEG-C020630,O=S(=O)(Nc1cnn(CC2CCOCC2)c1)c1cccc2ccccc12,val,7,1,1,256504 +neg,NEG-C020640,O=S(=O)(O)CCN1CCOCC1,val,13,1,1,557429 +neg,NEG-C020650,O=S(=O)(O)c1cc(O)c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)c4ccc1c2c34,val,5,1,1,116074 +neg,NEG-C020655,O=S(=O)(O)c1cccc2c(S(=O)(=O)O)cccc12,val,8,1,1,8730 +neg,NEG-C020671,O=S1(=O)N=C(Nc2nc3c(s2)CCCC3)c2ccccc21,val,6,1,1,59538 +neg,NEG-C020673,O=S1(=O)N=C(SCc2ccc(F)cc2)Nc2ccccc21,val,5,1,1,56500 +neg,NEG-C020682,O=[N+]([O-])c1ccc(CSc2n[nH]c(-c3ccco3)n2)cc1,val,8,1,1,36224 +neg,NEG-C020699,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1/C=C/Br,val,8,1,1,504368 +neg,NEG-C020704,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1I,val,13,1,1,440101 +neg,NEG-C020708,O=c1[nH]c(=S)n(C[C@H]2CCCO2)c2nc[nH]c12,val,5,1,1,2793 +neg,NEG-C020712,O=c1[nH]c(CSC2CCC(O)CC2)nc2cc(OCC3CC3)cc(F)c12,val,8,1,1,261514 +neg,NEG-C020716,O=c1[nH]c(N2CCC3(CCCOC3)C2)nc2[nH]ncc12,val,3,1,1,47400 +neg,NEG-C020718,O=c1[nH]c(NC2CCCCC2)nc2sc3c(c12)CCCC3,val,4,1,1,146116 +neg,NEG-C020728,O=c1[nH]c2cc(Cl)c(Cl)cc2n1C1CCN(Cc2ccc(Cl)cc2)CC1,val,6,1,1,244689 +neg,NEG-C020731,O=c1[nH]c2cc3c(cc2c(=O)n1Cc1nc(-c2ccc(Br)cc2)no1)OCO3,val,4,1,1,198133 +neg,NEG-C020739,O=c1[nH]c2ccccc2c(=O)n1-c1cccc(C(F)(F)F)c1,val,8,1,1,115621 +neg,NEG-C020761,O=c1[nH]nc(SCc2cc(Cl)ccc2Cl)c(=O)[nH]1,val,5,1,1,447488 +neg,NEG-C020767,O=c1c(-c2ccc(O)cc2)coc2c(C3OC(CO)C(O)C(O)C3O)c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12,val,6,1,1,393579 +neg,NEG-C020796,O=c1c(O)c(-c2ccc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)oc2cc(O)cc(O)c12,val,5,1,1,309556 +neg,NEG-C020804,O=c1c(O)c(-c2ccccc2)oc2ccc(O)cc12,val,5,1,1,81506 +neg,NEG-C020819,O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12,val,6,1,1,394171 +neg,NEG-C020821,O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,val,8,1,1,393983 +neg,NEG-C020827,O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc3c(c(O)c12)OCO3,val,5,1,1,398950 +neg,NEG-C020833,O=c1c(O[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,val,6,1,1,386575 +neg,NEG-C020861,O=c1c2nnn(-c3ccccc3)c2ncn1CC(O)c1ccc(OC(F)(F)F)cc1,val,5,1,1,532461 +neg,NEG-C020862,O=c1c2sc(Nc3ccccc3)nc2nc2n1CCCS2,val,9,1,2,509229 +neg,NEG-C020876,O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O[C@@H]3O[C@H](COC4OCC(O)C(O)C4O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,val,4,1,1,386562 +neg,NEG-C020877,O=c1cc(-c2ccc(O)c(O)c2)oc2ccccc12,val,8,1,1,81511 +neg,NEG-C020896,O=c1cc(-c2ccc(O)cc2)oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12,val,8,1,1,393733 +neg,NEG-C020912,O=c1cc(-c2ccccc2)c2ccc(O)c(O)c2o1,val,5,1,1,81489 +neg,NEG-C020915,O=c1cc(-c2ccccc2)oc2c(O)c(O)cc(O)c12,val,5,1,1,81634 +neg,NEG-C020939,O=c1cc(N2CCN(c3cccc(Cl)c3)CC2)[nH]c(=O)n1C1CCCCC1,val,8,1,1,294388 +neg,NEG-C020942,O=c1cc(O)[nH]c2nc(Nc3cccc(C(F)(F)F)c3)sc12,val,4,1,1,54283 +neg,NEG-C020946,O=c1cc(O)cc(/C=C/c2ccc(O)c(O)c2)o1,val,5,1,1,506637 +neg,NEG-C020953,O=c1ccc2c(O)cc(O)cc2o1,val,8,1,1,559574 +neg,NEG-C020963,O=c1ccc2ccc(OCCCCN3CCN(c4cccc5sccc45)CC3)cc2[nH]1,val,5,1,1,378065 +neg,NEG-C020982,O=c1nc(Oc2cnn(Cc3ccccc3)c2)[nH]c2cnccc12,val,8,1,1,158132 +neg,NEG-C020983,O=c1nc(SCc2cccc(Cl)c2)[nH]c2ccccc12,val,8,1,1,82366 +neg,NEG-C020989,O=c1nc2c(-c3cccc(C(F)(F)F)c3)n[nH]n2c2ccccc12,val,4,1,1,155558 +neg,NEG-C020990,O=c1nc[nH]c2c(-c3nc4ccccc4[nH]3)c(Nc3ccccc3)sc12,val,5,1,1,239010 +neg,NEG-C021002,O=c1oc2cc(O)cc(O)c2c2oc3cc(O)c(O)cc3c12,val,8,1,1,115505 +neg,NEG-C021004,O=c1oc2cc(O)ccc2c2ccccc12,val,6,1,1,54429 +neg,NEG-C021010,OB(O)c1ccc(-n2c3ccccc3c3ccccc32)cc1,val,3,1,1,199509 +neg,NEG-C021025,OC/C=C/C#CC#C/C=C/CCC(CCO)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O,val,5,1,1,382403 +neg,NEG-C021065,OC[C@@H](O)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)CO,val,16,1,1,34037 +neg,NEG-C021069,OC[C@@]1(O)CO[C@@H](OC[C@H]2O[C@@H](Oc3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O,val,5,1,1,193746 +neg,NEG-C021073,OC[C@@]1(O)CO[C@H](OC[C@H]2O[C@@H](OCCc3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O,val,5,1,1,271601 +neg,NEG-C021103,OC[C@H]1O[C@@](CO)(OC[C@@]2(OC[C@@]3(OC[C@@]4(OC[C@@]5(O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)O[C@H](CO)[C@@H](O)[C@@H]5O)O[C@H](CO)[C@@H](O)[C@@H]4O)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O,val,4,1,1,416921 +neg,NEG-C021107,OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O,val,5,1,1,428892 +neg,NEG-C021110,OC[C@H]1O[C@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O,val,5,1,1,33736 +neg,NEG-C021120,O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2Oc1nc2nc(-c3ccc(-c4ccccc4)cc3)c(Cl)cc2[nH]1,val,5,1,1,362185 +neg,NEG-C021122,O[C@H]1CC(Cn2cccn2)C[C@@H]1NCc1cc(C2CCC2)[nH]n1,val,5,1,1,194905 +neg,NEG-C021123,O[C@H]1CC(Cn2cccn2)C[C@@H]1NCc1cccc2cn[nH]c12,val,8,1,1,184202 +neg,NEG-C021125,O[C@H]1CC(Cn2cccn2)C[C@@H]1Nc1nccc(-n2ccnc2)n1,val,5,1,1,518766 +neg,NEG-C021134,Oc1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1O,val,13,1,1,34273 +neg,NEG-C021139,Oc1cc(CSc2ncnc3nc[nH]c23)c2ccccc2n1,val,8,1,1,82929 +neg,NEG-C021148,Oc1cc(O)c2c(c1)O[C@@]1(c3ccc(O)c(O)c3)Oc3cc(O)c4c(c3[C@@H]2[C@H]1O)O[C@H](c1ccc(O)c(O)c1)[C@H](O)C4,val,5,1,1,405166 +neg,NEG-C021153,Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)[C@@H]2c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2,val,8,1,1,405346 +neg,NEG-C021154,Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2,val,5,1,1,88845 +neg,NEG-C021160,Oc1cc(O)cc(/C=C/c2ccc(O)c(O)c2)c1,val,5,1,1,58433 +neg,NEG-C021172,Oc1ccc(-c2nc3cc(O)cc(Br)c3o2)cc1,val,5,1,1,54140 +neg,NEG-C021180,Oc1ccc(CCC(O)CC(O)CCc2ccc(O)cc2)cc1,val,5,1,1,266219 +neg,NEG-C021181,Oc1ccc(CCCCC(O)CCc2ccc(O)cc2)cc1,val,5,1,1,266190 +neg,NEG-C021186,Oc1ccc([C@H]2Oc3cc(O)cc(O)c3C[C@@H]2O)cc1,val,5,1,1,88810 +neg,NEG-C021187,Oc1ccc2ccc3cccc4ccc1c2c34,val,1,1,1,116063 +neg,NEG-C021188,Oc1cccc(-c2nc3cnc(Br)cn3c2Nc2ccc3c(c2)OCO3)c1,val,5,1,1,238807 +neg,NEG-C021189,Oc1cccc(CNc2ncnc3nc[nH]c23)c1,val,5,1,1,22802 +neg,NEG-C021216,[N-]=[N+]=NCc1cccc(/C(O)=C/C(=O)C(=O)O)c1,val,5,1,1,20840 +neg,NEG-C021234,c1ccc(-c2cc(NCc3cccnc3)n3ncnc3n2)cc1,val,8,1,1,160267 +neg,NEG-C021237,c1ccc(-c2n[nH]nc2-c2noc(C3CC4(CC4)C3)n2)cc1,val,5,1,1,124624 +neg,NEG-C021241,c1ccc(-c2nnc(CSc3ncnc4nc[nH]c34)o2)cc1,val,8,1,1,55788 +neg,NEG-C021256,c1ccc(Oc2nc(NC3CCCCC3)c3[nH]cnc3n2)cc1,val,6,1,1,176817 +neg,NEG-C021263,c1ccc2c(-c3nc(C4CCOCC4)cs3)n[nH]c2c1,val,4,1,1,90988 +neg,NEG-C021266,c1ccc2c(-c3nnc(C4CC4)o3)nnc(NC3CCCCC3)c2c1,val,5,1,1,256906 +neg,NEG-C021269,c1ccc2c(c1)CCCC2CNc1ncnc2[nH]ncc12,val,5,1,1,131595 +neg,NEG-C021281,c1cncc(-c2nc3c(c(NCc4nc(C5CC5)no4)n2)CCC3)c1,val,5,1,1,211946 +neg,NEG-C021282,c1cncc(CNc2cccc(-c3nc4ccccc4[nH]3)c2)c1,val,8,1,1,241903 +neg,NEG-C000001,Brc1c(Br)c(Br)c2n[nH]nc2c1Br,test,2,1,1,431107 +neg,NEG-C000002,Brc1cc(Br)c2cc[nH]c2c1,test,7,1,1,436725 +neg,NEG-C000009,Brc1ccc(Nc2nnc(-c3ccncc3)s2)cc1,test,16,1,1,54503 +neg,NEG-C000020,C#CCNC(=O)c1cccc(-c2noc(C3CC(=O)N(C)C3c3ccc(F)cc3)n2)c1,test,5,1,1,348540 +neg,NEG-C000025,C#CCOc1ccc(C(=O)c2ccc(OCCCCC(=O)O)cc2)cc1,test,10,1,1,486592 +neg,NEG-C000027,C#C[C@]1(CO)O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@@H]1O,test,5,1,1,23735 +neg,NEG-C000033,C#Cc1cccc(Nc2ncnc3cc4c(cc23)OCCOCCOCCO4)c1,test,26,1,1,332807 +neg,NEG-C000036,C(=N\Nc1nc2ccccc2s1)\c1cccc(Oc2ccccc2)c1,test,5,1,1,274854 +neg,NEG-C000042,C/C(=C\C(=O)CC(C)C(=O)O)[C@H]1C[C@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)C1C[C@@H]3O,test,5,1,1,407046 +neg,NEG-C000046,C/C(=C\CC/C(C)=C/CC[C@]1(C)CCc2cc(O)cc(C)c2O1)CC/C=C(\C)C(=O)O,test,8,1,1,396365 +neg,NEG-C000051,C/C(=C\CC[C@@H](C)[C@H]1CC(O)[C@@]2(C)C3CC[C@H]4C(C)(C)[C@@H](OC5OCC(O)C(O)C5OC5OC(CO)C(O)C(O)C5O)CC[C@@]45C[C@@]35CC(O)[C@]12C)C(=O)O,test,6,1,1,420282 +neg,NEG-C000056,C/C(=C\Cc1c(O)c(Cl)c(C)c(C=O)c1O)CC/C=C(\C)[C@H]1CC(=O)C(C)(C)O1,test,6,1,1,358578 +neg,NEG-C000060,C/C(=C\Cc1c(O)cc(C)c(C=O)c1O)CC[C@@]1(C)[C@H](C)CCC(=O)[C@@H]1C,test,6,1,1,360345 +neg,NEG-C000065,C/C(=N\NC(=O)C(O)(c1ccccc1)c1ccccc1)c1ccc(C)o1,test,5,1,1,308569 +neg,NEG-C000070,C/C(=N\NC(=O)C1CC1c1ccccc1)c1ccccc1Cl,test,4,1,1,205657 +neg,NEG-C000079,C/C(=N\NC(=O)Cc1cccs1)c1ccc(C(=O)O)s1,test,5,1,1,38651 +neg,NEG-C000080,C/C(=N\NC(=O)Cn1nc2ccccc2n1)c1ccc(F)cc1,test,16,1,1,120757 +neg,NEG-C000082,C/C(=N\NC(=O)c1c(-c2ccccc2)noc1C)c1ccc(NS(C)(=O)=O)cc1,test,8,1,1,283473 +neg,NEG-C000093,C/C(=N\NC(=O)c1cccc2ccccc12)c1ccc(Cl)s1,test,5,1,1,157439 +neg,NEG-C000106,C/C(CC(C)C)=N\NC1=NC(=O)C(CC(=O)Nc2cccc(C(F)(F)F)c2)S1,test,8,1,1,220453 +neg,NEG-C000107,C/C(CO)=C1/CCC23COC(C2)C(O)(C(=O)O)CCC13,test,5,1,1,111895 +neg,NEG-C000108,C/C(O)=C(\C#N)C(=O)Nc1cc(Br)ccc1Br,test,5,1,1,448586 +neg,NEG-C000110,C/C(O)=C(\C#N)C(=O)Nc1ccc(C(F)(F)F)cc1,test,16,1,1,35073 +neg,NEG-C000121,C/C=C(/C)C(=O)O[C@H]1[C@H](OC(C)=O)[C@]2(CO)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2CC1(C)C,test,6,1,1,426145 +neg,NEG-C000126,C/C=C(/C)c1cc(O)c(C)c2c1Oc1cc(O)cc(C)c1C(=O)O2,test,5,1,1,247781 +neg,NEG-C000128,C/C=C(C(=C/C)/c1ccc(O)cc1)\c1ccc(O)cc1,test,5,1,1,212122 +neg,NEG-C000134,C/C=C(\C)C(=O)O[C@H]1[C@H](OC(C)=O)[C@]2(CO)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2CC1(C)C,test,4,1,1,426151 +neg,NEG-C000137,C/C=C(\C)c1cc(OC)c(C)c2c1Oc1c(CO)c(O)cc(/C(C)=C/C(=O)O)c1C(=O)O2,test,5,1,1,366009 +neg,NEG-C000145,C/C=C/C1=CC2=CC(=O)C(C)(O)C(OC(=O)c3c(C)cc(O)cc3O)C2CO1,test,5,1,1,542270 +neg,NEG-C000152,C/C=C/C=C/C1=C2C(=O)C3(C)C4C(C(=O)CC(O)/C=C/C)=C(O1)C1(C)C2C2(C)OC1(O)C4(C)OC23O,test,5,1,1,399523 +neg,NEG-C000153,C/C=C/C=C/C1C=CC2CC(C)CCC2C1(C)/C(O)=C1/C(=O)NC(C(C)O)C1=O,test,5,1,1,371944 +neg,NEG-C000158,C/C=C/C=C/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(=O)CC(O)CC(C)O)C(=O)C2=CN1,test,5,1,1,355543 +neg,NEG-C000159,C/C=C/C=C/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(=O)CC(O)CC(C)O)C(=O)C2=CN1CCCC(=O)O,test,8,1,1,394432 +neg,NEG-C000162,C/C=C/CCc1cc(O)c2c(c1)OC(C)C2CO,test,2,1,1,459770 +neg,NEG-C000166,C/C=C/c1ccc(OC(C)C(O)c2ccc(O)c(OC)c2)c(OC)c1,test,5,1,1,484021 +neg,NEG-C000177,C/C=C1\[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OCCc2ccc(O)cc2)[C@H]1CC(=O)OCCc1ccc(O)cc1,test,8,1,1,410809 +neg,NEG-C000190,C=C(C(=O)O)C1CCC2(C)CCC(O)C(C)(O)C2C1,test,8,1,1,114183 +neg,NEG-C000192,C=C(C(=O)O)[C@@H]1CC[C@@]2(C)C=CC(=O)[C@@H](CCC3(O)C(=O)C=C[C@]4(C)CC[C@@H](C(=C)C(=O)O)C[C@@H]34)[C@@H]2C1,test,5,1,1,406829 +neg,NEG-C000193,C=C(C(=O)O)[C@@H]1CC[C@@]2(C)CC[C@H](O)[C@@]2(C(C)=O)C1,test,5,1,1,111747 +neg,NEG-C000194,C=C(C(=O)O)[C@@H]1CC[C@H](C)[C@@H]2CC(=O)C(C)=C2C1,test,5,1,1,459774 +neg,NEG-C000217,C=C(C)[C@H](CC=C(C)C)Cc1c(O)cc(O)c2c1O[C@H](c1ccc(O)cc1OC)CC2=O,test,5,1,1,387617 +neg,NEG-C000231,C=C(CC[C@@H](C(=O)O)[C@H]1[C@H](O)C[C@@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](OC(C)=O)CC[C@]4(C)C3=CC[C@]12C)C(C)C,test,6,1,1,413491 +neg,NEG-C000234,C=C(CO)[C@@]12O[C@@H]1[C@@]1(C)C(=CC2=O)CC[C@@H](O)[C@@H]1C,test,8,1,1,107439 +neg,NEG-C000242,C=C1C(=O)OC2/C=C(\C)CCC=C(CO)CC(O)C12,test,4,1,1,107503 +neg,NEG-C000243,C=C1C(=O)OC2C(OC(=O)C=C(C)C)C(C)=C3C(=O)C=C(C)C3C(O)C12,test,5,1,1,288362 +neg,NEG-C000245,C=C1C(=O)OC[C@H]2C(C(=O)O)=CC3CC(C)(C)C[C@@]132,test,8,1,1,101612 +neg,NEG-C000246,C=C1C(=O)O[C@@H]2/C=C(\CO)CC/C=C(/C=O)C[C@@H](O)[C@@H]12,test,5,1,1,514055 +neg,NEG-C000247,C=C1C(=O)O[C@@H]2/C=C(\CO)CC/C=C(/C=O)C[C@H](O)[C@@H]12,test,5,1,1,514022 +neg,NEG-C000253,C=C1C(=O)O[C@H](CCCCCCCC)[C@H]1C(=O)O,test,4,1,1,511552 +neg,NEG-C000255,C=C1C(O)C(O)C2(CC3C(C)=CCC4C(C)(C(=O)O)CCCC34C)OC2C1O,test,3,1,1,346347 +neg,NEG-C000258,C=C1C(O)CC2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3OC(=O)/C=C\c3ccc(O)cc3)C12,test,5,1,1,379244 +neg,NEG-C000260,C=C1C(O)CC2C(C(=O)O)=COC(O[C@@H]3O[C@H](COC(=O)c4ccc(O)cc4)[C@@H](O)[C@H](O)[C@H]3O)C12,test,5,1,1,356515 +neg,NEG-C000266,C=C1CC2(C(=O)O)CC1CCC2C1(C)CCCC2(C)C(=O)OC(O)C21,test,5,1,1,484885 +neg,NEG-C000267,C=C1CC23CC1(O)CCC2C1=CC2OC(=O)C(C)(C2O)C1C3C(=O)O,test,5,1,1,260984 +neg,NEG-C000272,C=C1CC2[C@]3(C)C(=C(O)C(=O)[C@@]2(C)[C@]2(C(=O)OC)C(=O)C(C)OC(=O)[C@@]12C)C(C)(C)C(=O)CC3O,test,8,1,1,388438 +neg,NEG-C000285,C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1CC(=O)C1=CCOC1=O,test,5,1,1,484880 +neg,NEG-C000292,C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]2CC[C@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3,test,6,1,1,418491 +neg,NEG-C000295,C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12C=C[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,test,18,1,1,260960 +neg,NEG-C000310,C=C1[C@H](O)C[C@H]2[C@@H](/C=C(/C)C(=O)[C@@]3(O)C[C@H](C)[C@H](O)[C@@H]3[C@H]1O)C2(C)C,test,10,1,1,540730 +neg,NEG-C000314,C=C1c2c(Cl)ccc(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12,test,18,1,1,332407 +neg,NEG-C000321,C=CC(=O)N1CCC[C@@H](n2nc(C(=O)Nc3ccc(CC(=O)N(C)C)c(C)c3C)c3c(N)ncnc32)C1,test,5,1,1,551552 +neg,NEG-C000331,C=CC(=O)Nc1cc2c(Nc3ccc(OCc4ccccn4)c(Cl)c3)ncnc2cc1OCCN1CCOCC1,test,5,1,1,402287 +neg,NEG-C000334,C=CC(=O)Nc1ccc(CN2C(=O)N(c3cc(OC)cc(OC)c3)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)cc1,test,3,1,1,415018 +neg,NEG-C000346,C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(Oc4ccnc(C(=O)NC)c4)cc3)ncc2F)c1,test,5,1,1,383582 +neg,NEG-C000351,C=CC(C)(C)C12C=C(O)C(=O)N3/C(=C\c4cnc[nH]4)C(=O)NC31N(OC)c1ccccc12,test,8,1,1,352822 +neg,NEG-C000355,C=CC(C)(C)c1[nH]cnc1/C=C1\NC(=O)C(C(C)C)NC1=O,test,5,1,1,148991 +neg,NEG-C000369,C=CC(C)(O)CC/C=C(\C)CC/C=C(\C)COC1OC(C)C(OC2OC(C)C(OC3OC(C)C(OC4OC(C)C(OC(C)=O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C1O,test,1,1,1,420382 +neg,NEG-C000379,C=CC1(C)CC2CCC3C(C)(C(=O)O)CCCC3(C)C2=CC1=O,test,5,1,1,540717 +neg,NEG-C000381,C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OCC(=O)O)c3csc(N)n3)[C@H]2SC1,test,16,1,1,124835 +neg,NEG-C000405,C=CCN(CC=C)S(=O)(=O)c1ccsc1C(=O)O,test,5,1,1,447987 +neg,NEG-C000415,C=CCNS(=O)(=O)c1ccc(OCC(=O)O)cc1,test,5,1,1,15349 +neg,NEG-C000428,C=CCc1ccc(O)c(O)c1,test,5,1,1,439727 +neg,NEG-C000439,C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1C[C@H]1CCCCCc1nc3ccc(OC)cc3nc1O2)C(=O)NS(=O)(=O)C1CC1,test,48,1,1,418129 +neg,NEG-C000442,C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](OC(C)=O)[C@H](O)[C@@]2(C)O1,test,5,1,1,346954 +neg,NEG-C000446,C=C[C@H]1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)[C@H]3C[C@H]21,test,5,1,1,495928 +neg,NEG-C000447,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC(=O)O,test,13,1,1,193802 +neg,NEG-C000455,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)c2c(O)cc(O)cc2-c2cccc(O)c2)OC=C2C(=O)OCC[C@]21O,test,5,1,1,497750 +neg,NEG-C000460,C=Cc1cc(O)cc2nc(-c3ccc(O)c(F)c3)oc12,test,5,1,1,81194 +neg,NEG-C000468,CC#CCC(C)[C@H](O)/C=C/[C@@H]1[C@H]2c3cccc(CCCC(=O)O)c3O[C@H]2C[C@H]1O,test,8,1,1,370763 +neg,NEG-C000475,CC(/C=C1\SC(=S)N(CCCC(=O)Nc2ccc(C(=O)O)c(O)c2)C1=O)=C\c1ccccc1,test,8,1,1,363773 +neg,NEG-C000485,CC(=NNC(=O)CCC(=O)NCc1ccccc1)c1ccco1,test,5,1,1,175576 +neg,NEG-C000487,CC(=NNC(=O)c1cccnc1)c1ccccc1OCC(N)=O,test,5,1,1,128233 +neg,NEG-C000491,CC(=O)/C=C/c1ccc(O)c(O)c1,test,8,1,1,873 +neg,NEG-C000493,CC(=O)C(=O)Oc1ccccc1C(=O)O,test,5,1,1,8712 +neg,NEG-C000502,CC(=O)C1=C(O)C(=O)N(CCN2CCOCC2)C1c1ccccc1,test,5,1,1,224829 +neg,NEG-C000530,CC(=O)N(O)CCCC1NC(=O)CNC(=O)C(CO)NC(=O)CNC(=O)C(CCCN(O)C(C)=O)NC(=O)C(CCCN(O)C(C)=O)NC1=O,test,6,1,1,497616 +neg,NEG-C000531,CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCC(=O)O,test,5,1,1,383017 +neg,NEG-C000534,CC(=O)N(O)[C@@H]1c2cc(C#N)ccc2OC(C)(C)[C@H]1O,test,5,1,1,66666 +neg,NEG-C000537,CC(=O)N1CC(C#N)C2(C1)C(=O)Nc1ccccc12,test,5,1,1,453662 +neg,NEG-C000539,CC(=O)N1CC(C(=O)Nc2cc(C(C)C)nn2-c2ncccn2)C1,test,5,1,1,144298 +neg,NEG-C000560,CC(=O)N1CCC(NC(=O)c2cc(-c3ccccc3)nc3c2c(C)nn3C)c2ccccc21,test,8,1,1,384652 +neg,NEG-C000582,CC(=O)N1CCCc2ccc(NC(=O)COc3ccc4ccccc4c3)cc21,test,5,1,1,350935 +neg,NEG-C000585,CC(=O)N1CCN(C(=O)CCNc2ncnc3scc(C)c23)CC1,test,5,1,1,520209 +neg,NEG-C000610,CC(=O)N1C[C@H](O)C[C@@H]1C(=O)Nc1nnn(Cc2ccccc2F)c1C,test,5,1,1,179530 +neg,NEG-C000614,CC(=O)N1Cc2ccc(NS(=O)(=O)c3cc(F)cc(Cl)c3)cc2C1,test,8,1,1,119885 +neg,NEG-C000619,CC(=O)N1c2ccccc2C2(O)CC3C(=O)NC(CC(C)C)C(=O)N3C12,test,8,1,1,262452 +neg,NEG-C000623,CC(=O)NC(C(=O)NC(C(=O)NC(CC(C)C)C(O)CC(=O)NC(C)C(=O)NC(CC(C)CO)C(O)CC(=O)O)C(C)C)C(C)C,test,6,1,1,498465 +neg,NEG-C000625,CC(=O)NC(C(=O)O)C1CCCC1,test,8,1,1,442870 +neg,NEG-C000630,CC(=O)NC(C)C(=O)CCC(=O)O,test,5,1,1,436052 +neg,NEG-C000635,CC(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NC(CO)C(=O)NC(CO)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(CCC(=O)O)C(=O)NC(CCC(N)=O)C(=O)O,test,5,1,1,419076 +neg,NEG-C000640,CC(=O)NC(Cc1c[nH]c2ccccc(=O)c12)C(=O)O,test,8,1,1,61696 +neg,NEG-C000645,CC(=O)NC(Cc1ccccc1)C(=O)NC(C)c1ccccc1,test,8,1,1,258842 +neg,NEG-C000648,CC(=O)NC1(C(=O)Nc2cc(C)n(-c3ccccc3)n2)CCCCC1,test,7,1,1,264986 +neg,NEG-C000650,CC(=O)NC1(C(=O)O)CCC(C)CC1,test,8,1,1,5669 +neg,NEG-C000651,CC(=O)NC1(C(=O)O)CCCC1,test,8,1,1,501631 +neg,NEG-C000655,CC(=O)NC1=NN(C(C)=O)C(C)(c2ccccc2)S1,test,5,1,1,43505 +neg,NEG-C000668,CC(=O)NCC(=O)N1CCN(c2cc(C(F)(F)F)ncn2)CC1,test,7,1,1,45200 +neg,NEG-C000676,CC(=O)NCC1CCn2ncc(C(=O)NS(=O)(=O)C3CCCCC3)c2C1,test,7,1,1,196072 +neg,NEG-C000685,CC(=O)NCCSc1c(-c2ccc(F)cc2)[nH]c2ccccc12,test,8,1,1,206427 +neg,NEG-C000686,CC(=O)NCCc1ccc(O)c(O)c1,test,5,1,1,3897 +neg,NEG-C000688,CC(=O)NCCc1cnc[nH]1,test,5,1,1,431249 +neg,NEG-C000693,CC(=O)NS(=O)(=O)c1ccc(-c2c(-c3ccccc3)noc2C)cc1,test,8,1,1,204521 +neg,NEG-C000697,CC(=O)NS(=O)(=O)c1cnn(-c2cccc(C(F)(F)F)c2)c1,test,8,1,1,21757 +neg,NEG-C000698,CC(=O)N[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)CO,test,4,1,1,502139 +neg,NEG-C000706,CC(=O)N[C@@H](CC(C)C)c1nc(Cc2nncn2-c2ccccc2)no1,test,5,1,1,226387 +neg,NEG-C000711,CC(=O)N[C@@H](CCCN=C(N)N)C(=O)O,test,5,1,1,436411 +neg,NEG-C000715,CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,test,8,1,1,42187 +neg,NEG-C000731,CC(=O)N[C@H]1[C@H](O[C@H]2CC[C@@]3(C)C(CC[C@]4(C)C3CC=C3C5CC(C)(C)CC[C@]5(C(=O)O)[C@H](O)C[C@]34C)C2(C)C)O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,test,3,1,1,423962 +neg,NEG-C000734,CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(O)(C(=O)O)C[C@@H]1O,test,16,1,1,18960 +neg,NEG-C000744,CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I,test,8,1,1,20766 +neg,NEG-C000756,CC(=O)Nc1cc(C2CC2)nn1C1CCS(=O)(=O)C1,test,5,1,1,506029 +neg,NEG-C000757,CC(=O)Nc1cc(Cl)ccc1C(=O)O,test,8,1,1,445087 +neg,NEG-C000759,CC(=O)Nc1cc(NC(=O)Cc2cnn(-c3ccccc3)n2)ccc1Cl,test,5,1,1,527764 +neg,NEG-C000760,CC(=O)Nc1cc(NC(C)=O)cc(-c2nc3ccccc3[nH]2)c1,test,8,1,1,466947 +neg,NEG-C000765,CC(=O)Nc1cc(S(=O)(=O)N2CCN(C3CC3)C(=O)C2)ccc1C,test,8,1,1,145921 +neg,NEG-C000766,CC(=O)Nc1cc(S(=O)(=O)NC(C)(C)CCC(=O)O)ccc1F,test,8,1,1,73291 +neg,NEG-C000777,CC(=O)Nc1ccc(C(=O)N2CCCC(c3cnn(C)c3)C2)cc1,test,4,1,1,225448 +neg,NEG-C000782,CC(=O)Nc1ccc(C(=O)NCCCN2CCOCC2)c(N2CCCCC2)c1,test,2,1,1,326763 +neg,NEG-C000787,CC(=O)Nc1ccc(C(=O)Nc2ccc(F)cc2N)cc1,test,5,1,1,87640 +neg,NEG-C000789,CC(=O)Nc1ccc(C(=O)Nc2cnn(CC3CCOCC3)c2)cc1,test,6,1,1,225807 +neg,NEG-C000791,CC(=O)Nc1ccc(C(=O)O)cc1,test,5,1,1,446546 +neg,NEG-C000798,CC(=O)Nc1ccc(C2(C(=O)NCc3ccco3)CCC2)cc1,test,5,1,1,217401 +neg,NEG-C000805,CC(=O)Nc1ccc(Cl)c(C(=O)O)c1,test,3,1,1,445095 +neg,NEG-C000812,CC(=O)Nc1ccc(NC(=O)CN2CC(=O)NC2=O)cc1,test,5,1,1,42451 +neg,NEG-C000815,CC(=O)Nc1ccc(NC(=O)CSc2nccn2C)cc1,test,5,1,1,67080 +neg,NEG-C000817,CC(=O)Nc1ccc(NC(=O)Cn2nc(C(=O)N3CCCCC3)c3ccccc32)cc1,test,8,1,1,355196 +neg,NEG-C000826,CC(=O)Nc1ccc(O)c(O)c1,test,5,1,1,439172 +neg,NEG-C000827,CC(=O)Nc1ccc(OC2(C)OC(=O)c3ccccc3O2)cc1,test,5,1,1,466265 +neg,NEG-C000831,CC(=O)Nc1ccc(S(=O)(=O)N2CC(N3CCCC3)C2)cc1,test,6,1,1,108755 +neg,NEG-C000843,CC(=O)Nc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1,test,8,1,1,171824 +neg,NEG-C000860,CC(=O)Nc1cccc(/C(C)=N/NC(=O)c2c(-c3ccccc3Cl)noc2C)c1,test,8,1,1,541416 +neg,NEG-C000861,CC(=O)Nc1cccc(C(=O)O)c1C,test,5,1,1,1888 +neg,NEG-C000877,CC(=O)Nc1cccc(OC(=O)N(c2ccccc2)c2ccccc2)c1,test,5,1,1,305431 +neg,NEG-C000890,CC(=O)Nc1cn[nH]c1C1CCCN(C(=O)Cc2coc3cc(C)c(C(C)C)cc23)C1,test,5,1,1,370312 +neg,NEG-C000904,CC(=O)Nc1nc(C)c(-c2csc(Nc3ccccc3)n2)s1,test,5,1,1,88608 +neg,NEG-C000913,CC(=O)Nc1ncc([N+](=O)[O-])s1,test,8,1,1,500642 +neg,NEG-C000915,CC(=O)Nc1nnc(CCCCCc2nnc(NC(C)=O)s2)s1,test,5,1,1,452421 +neg,NEG-C000917,CC(=O)Nc1onc(C)c1-c1ccc(C)c(S(=O)(=O)NCc2ccc(Br)cc2)c1,test,8,1,1,281157 +neg,NEG-C000924,CC(=O)OC(C)(C)C(=O)Nc1ccc2c(c1)N(C)S(=O)(=O)N2C,test,5,1,1,510725 +neg,NEG-C000925,CC(=O)OC(C)(C)CCC(=O)C(C)(O)C1C(O)CC2(C)C3CC=C(C(C)(C)C(=O)O)C(CC(=O)O)C3(C)C(=O)CC12C,test,8,1,1,411815 +neg,NEG-C000926,CC(=O)OC(C)C(C)C(=O)OC[C@@]12[C@H]3C[C@]4(C)C(=CC[C@@H]5[C@@]6(C)CC[C@H](O[C@@H]7O[C@H](C(=O)O)[C@@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(CO)[C@@H]6CC[C@]54C)[C@@H]1CC(C)(C)[C@H](O3)[C@@H]2O,test,4,1,1,425851 +neg,NEG-C000928,CC(=O)OC(C)C(O)(Cc1ccc(O)cc1)C(=O)OCc1ccc(OC2OC(CO)C(O)C(O)C2O)cc1,test,8,1,1,388351 +neg,NEG-C000937,CC(=O)OC1C(O)C(C)(O)C(/C=C/C(=O)O)C2(C)CCCC(C)(C)C12,test,5,1,1,272490 +neg,NEG-C000942,CC(=O)OC1C(OC(=O)C(C)C)C2(CO)C(CC1(C)C)C1=CCC3C4(C)CCC(OC5OC(C)C(OC6OC(C(=O)O)C(O)C(OC7OC(CO)C(O)C(O)C7OC7OC(CO)C(O)C(O)C7O)C6O)C(O)C5O)C(C)(C)C4CCC3(C)C1(C)C(O)C2O,test,5,1,1,428054 +neg,NEG-C000943,CC(=O)OC1C(OC2C(C)OC(Oc3cc(O)c(C4OCC(O)C(O)C4OC4OC(C)C(O)C(O)C4O)c(O)c3C(=O)CCc3ccc(O)cc3)C(OC(=O)/C=C/c3ccc(O)cc3)C2O)OC(C)C(O)C1O,test,8,1,1,424433 +neg,NEG-C000955,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,test,2,1,1,547989 +neg,NEG-C000960,CC(=O)OCC1=C[C@H](O)[C@@H]2C(C(=O)O)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12,test,5,1,1,232554 +neg,NEG-C000963,CC(=O)OCCc1c(C)c2c(=O)[nH]c3ccccc3c2oc1=O,test,2,1,1,466293 +neg,NEG-C000964,CC(=O)OCCc1ccc(O)c(O)c1,test,4,1,1,2994 +neg,NEG-C000966,CC(=O)OC[C@@H](CO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)OC(=O)/C=C/c1ccc(O)cc1,test,8,1,1,297242 +neg,NEG-C000967,CC(=O)OC[C@@]12[C@H](O)C[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@](C)(CO)C5CC[C@]43C)[C@@H]1CC(C)(C)[C@@H](OC(C)=O)[C@@H]2O,test,8,1,1,425519 +neg,NEG-C000971,CC(=O)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@@H]1O,test,8,1,1,351687 +neg,NEG-C000977,CC(=O)O[C@@H]1C(=O)C2=C(C(=O)C[C@H]3C(C)(C)C(=O)CC[C@]23C)[C@]2(C)C(=O)C[C@H]([C@H](C)CC(=O)CC(C)C(=O)O)[C@@]12C,test,8,1,1,411379 +neg,NEG-C000980,CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2C(=O)C=C2[C@@H]4[C@@H](C)[C@H](C)CC[C@]4(C)CC[C@]23C)[C@@]1(C)C(=O)O,test,4,1,1,411836 +neg,NEG-C000986,CC(=O)O[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2c(-c3ccc(O)cc3)oc3cc(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)cc(O)c3c2=O)O[C@H]1C,test,8,1,1,402916 +neg,NEG-C000987,CC(=O)O[C@@H]1[C@@H](O)[C@H](C)O[C@@H](O[C@H]2[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4OC(C)=O)[C@@H]3[C@@]3(CO)O[C@@H]23)[C@@H]1OC(=O)/C=C/c1ccc(O)cc1,test,5,1,1,414032 +neg,NEG-C000992,CC(=O)O[C@@H]1[C@H](OC(C)=O)C[C@@]2(C)C(CC[C@@H](C)[C@]23Cc2c(O)cc4c(c2O3)CN([C@@H](CCC(=O)O)C(=O)O)C4=O)C1(C)C,test,5,1,1,411192 +neg,NEG-C001000,CC(=O)O[C@H](C)[C@H]1[C@@](C)(O)CC(=O)[C@]23O[C@]12C(=O)c1ccc(-c2ccc4c(c2O)[C@@H](O)[C@@]25O[C@]2(C4=O)[C@@H]([C@@H](C)OC(C)=O)[C@@](C)(O)CC5=O)c(O)c1[C@H]3O,test,4,1,1,417738 +neg,NEG-C001010,CC(=O)O[C@H]1[C@H](C)[C@@H](O)[C@H]2[C@@H]1C=C(C(=O)O)[C@H]1C[C@@H]3[C@H]([C@H]21)[C@H]1C(=O)O[C@@H]2CC[C@@]3(C)O[C@]1(O)[C@@H]2C,test,4,1,1,389087 +neg,NEG-C001018,CC(=O)Oc1cc2c(cc1Cl)C(c1ccccc1C(=O)O)c1cc(Cl)c(OC(C)=O)cc1O2,test,5,1,1,548402 +neg,NEG-C001025,CC(=O)Oc1cccc2c1C(=O)c1c(OC(C)=O)cc(C(=O)O)cc1C2=O,test,13,1,1,532312 +neg,NEG-C001027,CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1,test,8,1,1,35376 +neg,NEG-C001038,CC(=O)c1c(C)cc2cccc(O)c2c1O,test,6,1,1,39058 +neg,NEG-C001040,CC(=O)c1c(C)nc(SCC(N)=O)c(C#N)c1-c1ccc(Cl)cc1,test,5,1,1,158795 +neg,NEG-C001052,CC(=O)c1c(O)cc2cccc3c2c1CC(C)(O)O3,test,5,1,1,88746 +neg,NEG-C001053,CC(=O)c1c(O)cccc1O,test,8,1,1,438516 +neg,NEG-C001065,CC(=O)c1ccc(CCNS(=O)(=O)c2cccc(Cl)c2C)s1,test,8,1,1,92417 +neg,NEG-C001069,CC(=O)c1ccc(NC(=O)CSc2ncccc2C(=O)O)cc1,test,8,1,1,515957 +neg,NEG-C001070,CC(=O)c1ccc(NC(=O)Cn2nc3c(cc2=O)CCCC3)cc1,test,5,1,1,213662 +neg,NEG-C001071,CC(=O)c1ccc(NC(=O)c2c[nH]c3ccc(Cl)cc3c2=O)cc1,test,6,1,1,198830 +neg,NEG-C001091,CC(=O)c1cccc(NC(=O)C2(c3ccc(Cl)cc3)CCCC2)c1,test,8,1,1,281570 +neg,NEG-C001098,CC(=O)c1cccc(NC(=O)Cn2nc(-c3cc(C)ccc3C)c3c(c2=O)CCCC3)c1,test,8,1,1,495728 +neg,NEG-C001100,CC(=O)c1cccc(NC(=O)Nc2cccc(-c3ccc(N4CCCC4)nn3)c2)c1,test,5,1,1,352688 +neg,NEG-C001116,CC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1NC1CCC(CN(C)C)CC1,test,6,1,1,378691 +neg,NEG-C001121,CC(=O)c1sc(NC(=O)c2ccnn2C)nc1-c1ccccc1,test,6,1,1,516053 +neg,NEG-C001127,CC(C(=O)N1CC(=O)Nc2cc(C(F)(F)F)ccc21)N1CCCC2(CCN(C)CC2)C1,test,5,1,1,344088 +neg,NEG-C001129,CC(C(=O)N1CCCC1CC(=O)O)n1cccn1,test,4,1,1,30300 +neg,NEG-C001141,CC(C(=O)N[C@H](CO)C(C)C)c1ccc2c(c1)[nH]c1ccc(Cl)cc12,test,5,1,1,288738 +neg,NEG-C001142,CC(C(=O)N[C@H]1c2ccccc2C[C@H]1O)S(C)(=O)=O,test,5,1,1,47949 +neg,NEG-C001143,CC(C(=O)Nc1cc(C#N)ccc1CCCC(=O)O)c1ccc(F)c2ccccc12,test,7,1,1,362907 +neg,NEG-C001151,CC(C(=O)Nc1cccc(-n2ccc(C(=O)O)n2)c1)S(C)(=O)=O,test,8,1,1,64426 +neg,NEG-C001154,CC(C(=O)Nc1ccccc1C#N)N1C(=O)c2ccccc2C1=O,test,8,1,1,199242 +neg,NEG-C001168,CC(C(=O)O)N(Cc1cccnc1)S(=O)(=O)c1ccsc1,test,5,1,1,42265 +neg,NEG-C001169,CC(C(=O)O)N1C(=O)CCC1=O,test,5,1,1,434666 +neg,NEG-C001170,CC(C(=O)O)N1CCN(C(=O)OC(C)(C)C)CC1,test,5,1,1,33345 +neg,NEG-C001183,CC(C(=O)O)n1cnc2ccccc21,test,12,1,1,282 +neg,NEG-C001184,CC(C(=O)O)n1nc(C(F)(F)F)c2c1CCC2,test,8,1,1,1230 +neg,NEG-C001188,CC(C)(/C=C(\C#N)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3F)c3c(N)ncnc32)C1)N1CCN(C2COC2)CC1,test,5,1,1,555452 +neg,NEG-C001192,CC(C)(C(=O)NCC(F)(F)C(F)(F)F)C(=O)N[C@@H]1C(=O)Nc2ccccc2-c2ccccc21,test,8,1,1,331190 +neg,NEG-C001196,CC(C)(C(=O)Nc1ccc(CC2NC(=O)NC2=O)cc1)c1ccccc1,test,5,1,1,482682 +neg,NEG-C001197,CC(C)(C(=O)O)C(=O)N1CCn2c(Cc3ccccc3F)nnc2C1,test,5,1,1,174991 +neg,NEG-C001206,CC(C)(C(=O)O)n1cc(Cl)cn1,test,6,1,1,434089 +neg,NEG-C001215,CC(C)(C)C(=O)N1CCN(C(=O)Nc2cnns2)CC1,test,8,1,1,32210 +neg,NEG-C001218,CC(C)(C)C(=O)NC1CCC(C(=O)O)CC1,test,8,1,1,33194 +neg,NEG-C001221,CC(C)(C)C(=O)NCCCC(=O)O,test,5,1,1,502568 +neg,NEG-C001223,CC(C)(C)C(=O)NCc1ccc(Cl)c(C(=O)O)c1,test,6,1,1,507670 +neg,NEG-C001226,CC(C)(C)C(=O)N[C@@H](C(=O)O)c1ccc(O)cc1,test,5,1,1,47896 +neg,NEG-C001228,CC(C)(C)C(=O)Nc1ccc(F)c(C(=O)O)c1,test,5,1,1,26603 +neg,NEG-C001234,CC(C)(C)C(=O)Nc1nc(CC(=O)NCc2c(F)cccc2F)cs1,test,8,1,1,174279 +neg,NEG-C001249,CC(C)(C)C1CCN(C(=O)c2nc3cncnc3[nH]c2=O)CC1,test,6,1,1,146382 +neg,NEG-C001257,CC(C)(C)CC(=O)N1Cc2ccccc2CC1C(=O)O,test,5,1,1,147108 +neg,NEG-C001258,CC(C)(C)CC(=O)NC1(C(=O)O)CCC1,test,8,1,1,18864 +neg,NEG-C001259,CC(C)(C)CC(=O)Nc1cc(-c2cccs2)nn1-c1nc(=O)cc(-c2ccccc2)[nH]1,test,5,1,1,492137 +neg,NEG-C001261,CC(C)(C)CC(C)(C)NC(=O)CSc1ncc(-c2ccccc2)[nH]1,test,8,1,1,270426 +neg,NEG-C001262,CC(C)(C)CC(C)(C)NC(=O)c1cc(-n2cnnc2)ccc1Cl,test,6,1,1,189416 +neg,NEG-C001263,CC(C)(C)CC(C)(C)c1ccc(O)c(Cc2ccc(Cl)cc2Cl)c1,test,1,1,1,543045 +neg,NEG-C001265,CC(C)(C)CC(CC(=O)O)NS(=O)(=O)c1ccccc1C#N,test,8,1,1,105990 +neg,NEG-C001268,CC(C)(C)CC1CCCN1Cc1ccoc1C(=O)O,test,4,1,1,113192 +neg,NEG-C001277,CC(C)(C)Cc1cn[nH]c1CC(=O)O,test,5,1,1,503156 +neg,NEG-C001288,CC(C)(C)NC(=O)C1CCN(c2nc(C(F)(F)F)cs2)C1,test,5,1,1,48611 +neg,NEG-C001290,CC(C)(C)NC(=O)CCc1ccc2nc(-c3ccccc3)[nH]c2c1,test,4,1,1,289285 +neg,NEG-C001293,CC(C)(C)NC(=O)CSc1nc(=O)c(-c2ccccc2)c(N)[nH]1,test,16,1,1,143380 +neg,NEG-C001294,CC(C)(C)NC(=O)Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2ncccc21,test,5,1,1,542240 +neg,NEG-C001300,CC(C)(C)NC(=O)Nc1ccc(Cl)c(C(=O)O)c1,test,6,1,1,27414 +neg,NEG-C001302,CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O,test,5,1,1,416099 +neg,NEG-C001312,CC(C)(C)NS(=O)(=O)c1ccc(NC(=O)C2CCCO2)cc1,test,9,1,1,110664 +neg,NEG-C001315,CC(C)(C)NS(=O)(=O)c1cncc(-c2cc(F)c3nc(N)nn3c2)c1,test,8,1,1,458201 +neg,NEG-C001319,CC(C)(C)OC(=O)N1C2CCC1CC(C(=O)O)C2,test,4,1,1,52596 +neg,NEG-C001321,CC(C)(C)OC(=O)N1CC(C(=O)Nc2cccc(C(F)(F)F)c2)C1,test,8,1,1,137295 +neg,NEG-C001322,CC(C)(C)OC(=O)N1CC(C(=O)O)(C(F)F)C1,test,8,1,1,4838 +neg,NEG-C001324,CC(C)(C)OC(=O)N1CC(C(=O)O)OC(C)(C)C1,test,5,1,1,33270 +neg,NEG-C001328,CC(C)(C)OC(=O)N1CC2(CC(=O)CC(=O)N2)C1,test,5,1,1,31446 +neg,NEG-C001334,CC(C)(C)OC(=O)N1CC2CCCC2(C(=O)O)C1,test,8,1,1,52601 +neg,NEG-C001338,CC(C)(C)OC(=O)N1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)CC1,test,5,1,1,299069 +neg,NEG-C001349,CC(C)(C)OC(=O)N1CCC2(CC1)C(=O)Nc1ccc(C(=O)O)cc12,test,5,1,1,475348 +neg,NEG-C001356,CC(C)(C)OC(=O)N1CCCC(C(=O)Nc2cnn(CC3COc4ccccc4O3)c2)C1,test,5,1,1,359308 +neg,NEG-C001357,CC(C)(C)OC(=O)N1CCCC(CCC(=O)O)C1,test,1,1,1,53405 +neg,NEG-C001358,CC(C)(C)OC(=O)N1CCCC(c2nc3ccccc3[nH]2)C1,test,5,1,1,470333 +neg,NEG-C001362,CC(C)(C)OC(=O)N1CCC[C@H](c2n[nH]c(=O)[nH]2)C1,test,5,1,1,32674 +neg,NEG-C001423,CC(C)(C)OC(=O)NC1(C(=O)O)Cc2ccc(F)cc2C1,test,8,1,1,513899 +neg,NEG-C001427,CC(C)(C)OC(=O)NCCNc1nc2cc(Cl)ccc2o1,test,8,1,1,70888 +neg,NEG-C001436,CC(C)(C)OC(=O)N[C@@H](CCC(F)(F)F)C(=O)O,test,5,1,1,5146 +neg,NEG-C001448,CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(N)=S,test,8,1,1,75275 +neg,NEG-C001452,CC(C)(C)OC(=O)N[C@H](C(=O)O)c1ccc2ccccc2c1,test,5,1,1,468877 +neg,NEG-C001457,CC(C)(C)OC(=O)N[C@H](CC(=O)O)c1cccc(O)c1,test,5,1,1,510937 +neg,NEG-C001465,CC(C)(C)OC(=O)N[C@H](Cc1ccccc1C#N)C(=O)O,test,5,1,1,99564 +neg,NEG-C001468,CC(C)(C)OC(=O)Nc1cc(C=O)cc(C(F)(F)F)c1,test,8,1,1,41700 +neg,NEG-C001475,CC(C)(C)OC(=O)c1ccc(-n2[nH]cc(-n3ccnn3)c2=O)nc1,test,8,1,1,94485 +neg,NEG-C001489,CC(C)(C)[C@@H]1NC(=O)O[C@@H]2CCC[C@H]2OC/C=C/C(F)(F)c2nc3ccccc3nc2O[C@@H]2C[C@@H](C(=O)N[C@]3(C(=O)NS(=O)(=O)C4(C)CC4)C[C@H]3C(F)F)N(C2)C1=O,test,16,1,1,417921 +neg,NEG-C001490,CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)C2(C)C,test,8,1,1,359952 +neg,NEG-C001515,CC(C)(C)c1cc(NC(=O)c2csc3ccccc23)no1,test,5,1,1,126934 +neg,NEG-C001516,CC(C)(C)c1cc(Nc2ccc(C(N)=O)cc2)nc(C2CC2)n1,test,6,1,1,475524 +neg,NEG-C001523,CC(C)(C)c1ccc(C(=O)NCC(=O)NC(C(=O)O)C2CC2)cc1,test,8,1,1,231122 +neg,NEG-C001529,CC(C)(C)c1ccc(C(=O)NNC(=O)CCc2ccccc2)cc1,test,5,1,1,292358 +neg,NEG-C001534,CC(C)(C)c1ccc(C2CC2C(=O)N/N=C/c2cccc(F)c2)cc1,test,5,1,1,542394 +neg,NEG-C001536,CC(C)(C)c1ccc(CN(C(=O)Nc2ccccc2)C2CCS(=O)(=O)C2)cc1,test,8,1,1,343074 +neg,NEG-C001538,CC(C)(C)c1ccc(COC(=O)Nc2ccc(F)cc2)cc1,test,4,1,1,530168 +neg,NEG-C001544,CC(C)(C)c1ccc(NC(=O)N2CCC(S(C)(=O)=O)C2)cc1,test,8,1,1,464376 +neg,NEG-C001555,CC(C)(C)c1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)O)cc1,test,5,1,1,263522 +neg,NEG-C001558,CC(C)(C)c1ccc(S(=O)(=O)NCc2ccc(C(=O)Nc3cccnc3)cc2)cc1,test,8,1,1,354901 +neg,NEG-C001559,CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(-n3ccnc3)cc2)cc1,test,6,1,1,256177 +neg,NEG-C001563,CC(C)(C)c1ccc(S(=O)(=O)Nc2cnn(C3CCOC3)c2)cc1,test,4,1,1,190366 +neg,NEG-C001569,CC(C)(C)c1coc(CNC(=O)N2CCC[C@@H](C(=O)O)C2)n1,test,8,1,1,112539 +neg,NEG-C001572,CC(C)(C)c1csc(CNc2nc(-c3cccnc3)nc3c2CCC3)n1,test,1,1,1,290855 +neg,NEG-C001574,CC(C)(C)c1csc(NC(=O)CC2(n3cccc3)CCOCC2)n1,test,5,1,1,233062 +neg,NEG-C001582,CC(C)(C)c1ncc(NC(=O)C2CCOCC2)cn1,test,6,1,1,76660 +neg,NEG-C001586,CC(C)(C)c1nn(-c2ccccc2)cc1C(=O)NC1CCN(C(N)=O)C1,test,5,1,1,267638 +neg,NEG-C001587,CC(C)(C)c1nnc(N2CCCC(NS(=O)(=O)C3CC3)C2)s1,test,4,1,1,79426 +neg,NEG-C001605,CC(C)(C)n1ncc2c(=O)[nH]c(NCC(O)COc3ccc(F)cc3)nc21,test,8,1,1,224183 +neg,NEG-C001614,CC(C)(CC1Cc2ccccc2C1)NC[C@@H](O)COc1cc(CCC(=O)O)ccc1C#N,test,5,1,1,388072 +neg,NEG-C001616,CC(C)(CCCCCC(O)CCCCCC(C)(C)C(=O)O)C(=O)O,test,9,1,1,273364 +neg,NEG-C001617,CC(C)(CCCCOCCCCC(C)(C)C(=O)O)C(=O)O,test,5,1,1,155348 +neg,NEG-C001634,CC(C)(Cc1nc(-c2ccc(O)cn2)no1)C(=O)NC1=C(C(=O)O)CCCC1,test,5,1,1,260543 +neg,NEG-C001644,CC(C)(NC(=O)c1ccc(F)cc1)C(=O)O,test,8,1,1,12850 +neg,NEG-C001646,CC(C)(NC(=O)c1ccccc1)C(=O)O,test,6,1,1,14853 +neg,NEG-C001648,CC(C)(NS(=O)(=O)c1cccc(C(=O)O)c1)c1nccs1,test,5,1,1,42270 +neg,NEG-C001653,CC(C)(O)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1,test,8,1,1,447796 +neg,NEG-C001656,CC(C)(O)C1CC=C(C(=O)OCC2OC(Oc3c(O)cc(C(=O)O)cc3O)C(O)C(O)C2O)CC1,test,10,1,1,359407 +neg,NEG-C001671,CC(C)(O)CS(=O)(=O)Nc1ccc2c(c1)CCN(C(=O)COc1cccnc1)C2,test,8,1,1,295221 +neg,NEG-C001678,CC(C)(O)c1ccccc1-c1ccc2nc(/C=C/c3ccc(C(F)(F)F)cc3)[nH]c2c1,test,6,1,1,373880 +neg,NEG-C001680,CC(C)(O)c1coc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)c1,test,5,1,1,292726 +neg,NEG-C001684,CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(OC(=O)/C=C\c1ccc(O)cc1)C(=O)OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,test,8,1,1,413109 +neg,NEG-C001685,CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1Cc2cc3ccc(=O)oc3c(O)c2O1,test,5,1,1,293822 +neg,NEG-C001704,CC(C)/C(=N\NS(=O)(=O)c1ccc(Br)cc1)c1cccs1,test,8,1,1,62657 +neg,NEG-C001705,CC(C)/C=C1\NC(=O)C(C(C)C)n2c1nc1c(O)cccc1c2=O,test,4,1,1,221125 +neg,NEG-C001707,CC(C)=CC1(O)C(=O)C(C)(C)C(=O)C(C)(C)C1O[C@@H]1O[C@H](COC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O,test,5,1,1,552665 +neg,NEG-C001709,CC(C)=CC1C[C@](C)(O)[C@@H]2[C@H]3CCC4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1,test,6,1,1,556855 +neg,NEG-C001713,CC(C)=CCC/C(C)=C/CC/C(C)=C/Cc1c(O)cc(C)c(C=O)c1O,test,8,1,1,360328 +neg,NEG-C001715,CC(C)=CCC/C(C)=C/CCC1(C)Oc2c(c(O)cc3c2CN(C(CCC(=O)O)C(=O)O)C3=O)CC1O,test,5,1,1,400649 +neg,NEG-C001717,CC(C)=CCC/C(C)=C/CO[C@@H]1O[C@H](CO)[C@@H](OC(=O)/C=C/c2ccc(O)cc2)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H]1O,test,8,1,1,409824 +neg,NEG-C001725,CC(C)=CCC/C(C)=C/Cc1c(O)ccc2ccc(=O)oc12,test,8,1,1,479958 +neg,NEG-C001748,CC(C)=CCc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)CC(c1cc(O)cc(O)c1)O2,test,5,1,1,550567 +neg,NEG-C001763,CC(C)=CCc1c(O)cc2oc3cc(O)c(O)c(CCC(C)(C)O)c3c(=O)c2c1O,test,6,1,1,356572 +neg,NEG-C001766,CC(C)=CCc1c(O)ccc(C(=O)/C=C/c2ccc(O)cc2)c1O,test,8,1,1,283867 +neg,NEG-C001768,CC(C)=CCc1c(O)ccc(C(=O)[C@@H]2[C@@H](c3c(O)cc(O)c4c(=O)c(CC=C(C)C)c(-c5ccc(O)cc5O)oc34)C=C(C)C[C@H]2c2ccc(O)cc2O)c1O,test,8,1,1,422403 +neg,NEG-C001777,CC(C)=CCc1c2c(c3occ(-c4ccc(O)c(O)c4)c(=O)c3c1O)C=CC(C)(C)O2,test,5,1,1,376378 +neg,NEG-C001781,CC(C)=CCc1cc(-c2coc3c(CC=C(C)C)c(O)ccc3c2=O)ccc1O,test,5,1,1,377756 +neg,NEG-C001790,CC(C)=CCc1cc([C@@H]2CC(=O)c3ccc(O)c(CC=C(C)C)c3O2)ccc1O,test,8,1,1,379329 +neg,NEG-C001800,CC(C)C(=O)N1CCC(C(=O)NC2(c3ccc(F)cc3)CCOCC2)CC1,test,5,1,1,543813 +neg,NEG-C001802,CC(C)C(=O)N1CCC(c2cn(C)c3ncc(NC(=O)c4cccc(C#N)c4)c(C(F)(F)F)c23)CC1,test,7,1,1,384971 +neg,NEG-C001805,CC(C)C(=O)N1CCCN(C(=O)NC(C)C(F)(F)F)CC1,test,5,1,1,52668 +neg,NEG-C001809,CC(C)C(=O)N1CCN(C(=O)NCc2cc(-c3ccc(F)cc3F)on2)CC1,test,5,1,1,258198 +neg,NEG-C001811,CC(C)C(=O)N1CCc2cc(Br)c(S(N)(=O)=O)cc21,test,5,1,1,27242 +neg,NEG-C001814,CC(C)C(=O)NC(=S)Nc1ccccc1C(=O)N1CCOCC1,test,8,1,1,145787 +neg,NEG-C001820,CC(C)C(=O)Nc1cc(C(=O)N2CCN(C3CCS(=O)(=O)C3)CC2)ccn1,test,5,1,1,235431 +neg,NEG-C001824,CC(C)C(=O)Nc1ccc(-c2nc(-c3ccc(Cl)cc3)no2)cc1,test,8,1,1,203210 +neg,NEG-C001834,CC(C)C(=O)Nc1cccc(NC(=O)c2cccc(-c3ncn[nH]3)c2)c1,test,6,1,1,250169 +neg,NEG-C001836,CC(C)C(=O)Nc1nc(CC(=O)N2C[C@@H](F)C[C@H]2CO)cs1,test,8,1,1,75213 +neg,NEG-C001837,CC(C)C(=O)Nc1nc2cc(NC(=O)C3CCN(S(=O)(=O)N4CCCC4)CC3)ccc2s1,test,4,1,1,325431 +neg,NEG-C001838,CC(C)C(=O)Nc1nc2n(n1)C(c1ccc(F)cc1)CC(c1ccc(Cl)cc1)N2,test,8,1,1,310076 +neg,NEG-C001839,CC(C)C(=O)Nc1ncc(-c2cc(C(F)F)nn2-c2c(Cl)cccc2Cl)s1,test,8,1,1,158541 +neg,NEG-C001843,CC(C)C(=O)OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(N)nc2=O)[C@H](OC(=O)C(C)C)[C@@H]1OC(=O)C(C)C,test,8,1,1,325990 +neg,NEG-C001846,CC(C)C(=O)c1c(O)cc(O)c(C(C2=C(O)C(C)(C)C(=O)C(C)(C)C2=O)C(C)C)c1O,test,8,1,1,371587 +neg,NEG-C001853,CC(C)C(C(=O)Nc1c2c(nn1C)CSC2)n1cccc1,test,14,1,2,106967 +neg,NEG-C001856,CC(C)C(C(=O)O)N1C(=O)C2C3c4ccccc4C(Br)(c4ccccc43)C2C1=O,test,8,1,1,348791 +neg,NEG-C001868,CC(C)C(C)CC(=O)NS(=O)(=O)c1ccc2c(c1)OCO2,test,8,1,1,74830 +neg,NEG-C001869,CC(C)C(C)NC(=O)C1CCN(C(=O)c2cn[nH]n2)CC1,test,12,1,1,455579 +neg,NEG-C001870,CC(C)C(Cn1ccnn1)NC(=O)Cc1cccc2ccccc12,test,8,1,1,259663 +neg,NEG-C001873,CC(C)C(NC(=O)C1Cc2ccc(Cl)cc21)C(=O)O,test,5,1,1,65517 +neg,NEG-C001880,CC(C)C(NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)O,test,4,1,1,151937 +neg,NEG-C001883,CC(C)C(NC(=O)c1ccccc1)C(=O)N/N=C/c1ccccc1,test,8,1,1,255927 +neg,NEG-C001889,CC(C)C(Nc1nc2c(cnn2C)c(=O)[nH]1)c1ccc(Cl)cc1F,test,8,1,1,129441 +neg,NEG-C001904,CC(C)C1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2nnc3ccccn23)CC1,test,5,1,1,388537 +neg,NEG-C001906,CC(C)C1CCC(C(=O)N[C@H](Cc2ccccc2)C(=O)NCc2cccnc2)CC1,test,5,1,1,381465 +neg,NEG-C001911,CC(C)C1CCc2[nH]c(=O)c(C(=O)O)cc2C1,test,8,1,1,47641 +neg,NEG-C001919,CC(C)CC(=O)NCC(=O)O,test,5,1,1,431878 +neg,NEG-C001926,CC(C)CC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cccc(F)c6)cncc5[nH]4)c3c2)c1,test,6,1,1,401691 +neg,NEG-C001927,CC(C)CC(=O)Nc1n[nH]c2c1CN(C(=O)C1CCN(C)CC1)C2(C)C,test,5,1,1,272769 +neg,NEG-C001932,CC(C)CC(=O)n1cc(C(N)=O)c(=O)cc1C(O)c1ccccc1,test,5,1,1,217867 +neg,NEG-C001942,CC(C)CC(C(=O)Nc1nc(-c2cccnc2)cs1)n1cccc1,test,8,1,1,219437 +neg,NEG-C001949,CC(C)CC(C)n1nccc1NC(=O)N1CC(C)C1,test,5,1,1,79201 +neg,NEG-C001951,CC(C)CC(CN(C)C(=O)c1ccncc1Cl)NC(=O)c1ccncc1Cl,test,6,1,1,257959 +neg,NEG-C001968,CC(C)CC(NS(=O)(=O)c1ccccc1[N+](=O)[O-])C(=O)O,test,5,1,1,29666 +neg,NEG-C001985,CC(C)CC1NC(=O)C(C)NC(=O)C(CC(C)C)OC(=O)CCCNC1=O,test,1,1,1,273065 +neg,NEG-C001986,CC(C)CC1NC(=O)C(Cc2ccc(O)cc2)NC1=O,test,5,1,1,105895 +neg,NEG-C001998,CC(C)CCNC(=O)C1(C)CCc2ccccc2C(=O)N1CCc1c[nH]c2ccccc12,test,8,1,1,395003 +neg,NEG-C002015,CC(C)CN(C[C@@H](OP(=O)(O)O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1,test,29,1,1,382273 +neg,NEG-C002016,CC(C)CN1C(=O)/C(=C/C(=O)O)c2cccc(F)c21,test,5,1,1,61401 +neg,NEG-C002020,CC(C)CN1CC(C(=O)Nc2nnc(-c3cccnc3)s2)CC1=O,test,13,1,2,140157 +neg,NEG-C002025,CC(C)CN1CCN(C(=O)c2n[nH]nc2Nc2ccccc2F)CC1,test,8,1,1,189757 +neg,NEG-C002029,CC(C)CNC(=O)C1CCN(C(=O)c2ccc(S(C)(=O)=O)nc2)CC1,test,5,1,1,194724 +neg,NEG-C002030,CC(C)CNC(=O)Cn1cnc(-c2ccc(F)cc2)cc1=O,test,4,1,1,134191 +neg,NEG-C002038,CC(C)CNS(=O)(=O)c1ccc(-c2nnc(C3CC3)o2)o1,test,5,1,1,47188 +neg,NEG-C002039,CC(C)CNc1nc(C(=O)Nc2cccc3[nH]ccc23)cs1,test,4,1,1,517997 +neg,NEG-C002042,CC(C)CS(=O)(=O)C1CN(C(=O)CNC(=O)c2ccccc2)C1,test,8,1,1,463990 +neg,NEG-C002045,CC(C)CS(=O)(=O)Nc1ccc2c(c1)CCCN2S(=O)(=O)c1ccccc1,test,8,1,1,264461 +neg,NEG-C002067,CC(C)C[C@H](NC(=O)CNC(=O)c1cc(Cl)ccc1Cl)B(O)O,test,11,1,1,72829 +neg,NEG-C002075,CC(C)C[C@H](NC(=O)Cn1ncc2ccccc2c1=O)C(=O)O,test,5,1,1,139139 +neg,NEG-C002089,CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O,test,5,1,1,419003 +neg,NEG-C002091,CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O,test,5,1,1,404082 +neg,NEG-C002095,CC(C)C[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)O,test,5,1,1,458858 +neg,NEG-C002103,CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]c(Br)c(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12,test,5,1,1,498609 +neg,NEG-C002109,CC(C)Cc1cc(-c2nn3c(CSC(C)C)nnc3s2)n[nH]1,test,8,1,1,76307 +neg,NEG-C002117,CC(C)Cc1nc2ccc(NC(=O)C(C)n3cccc3)cc2[nH]1,test,4,1,1,475497 +neg,NEG-C002135,CC(C)Cn1nc(CC(=O)NCCc2c[nH]c3ccc(Cl)cc23)c2ccccc2c1=O,test,5,1,1,366208 +neg,NEG-C002136,CC(C)Cn1ncc(C(=O)NC2CCN(c3ccc(Cl)cc3)C2=O)c1C(F)F,test,5,1,1,254740 +neg,NEG-C002137,CC(C)Cn1ncc(C(=O)NCC2(O)CCCCCC2)c1C(F)F,test,8,1,1,196295 +neg,NEG-C002144,CC(C)Cn1nnc2c1CC(C(=O)O)CC2,test,7,1,1,17910 +neg,NEG-C002151,CC(C)N(CCCCOCC(=O)NS(C)(=O)=O)c1cnc(-c2ccccc2)c(-c2ccccc2)n1,test,4,1,1,551538 +neg,NEG-C002155,CC(C)N(Cc1ccccn1)S(=O)(=O)c1cc2c(cc1Cl)NC(=O)CO2,test,8,1,1,170306 +neg,NEG-C002165,CC(C)N1N=C(C(=O)O)CCC1=O,test,5,1,1,435788 +neg,NEG-C002183,CC(C)NC(=O)c1ccc(C(=O)O)cc1,test,5,1,1,14860 +neg,NEG-C002188,CC(C)NCC(O)c1cc(O)cc(O)c1,test,10,1,1,18284 +neg,NEG-C002197,CC(C)Nc1cc(-c2c[nH]c(C(=O)N[C@H](CO)c3cccc(Cl)c3)c2)c(Cl)cn1,test,13,1,1,312120 +neg,NEG-C002206,CC(C)OC(=O)c1ccc2c(c1)[nH]c(=O)n2-c1ccc(F)cc1,test,4,1,1,161923 +neg,NEG-C002210,CC(C)OCCCN1C(=O)CCC1c1c[nH]c2ccccc12,test,11,1,1,230603 +neg,NEG-C002212,CC(C)OCCCNC(=O)Nc1sc2c(c1C(N)=O)CC(C)(C)OC2,test,8,1,1,196602 +neg,NEG-C002217,CC(C)Oc1cc(C(=O)O)sc1Cl,test,16,1,1,502388 +neg,NEG-C002223,CC(C)Oc1ccc(C(=O)NCC2(O)Cc3ccccc3C2)cc1,test,5,1,1,291116 +neg,NEG-C002224,CC(C)Oc1ccc(C(=O)NCCNC(=O)c2cnccn2)cc1,test,8,1,1,469371 +neg,NEG-C002225,CC(C)Oc1ccc(C(=O)NCCn2ncc3c(NCc4ccc(F)cc4)ncnc32)cc1,test,8,1,1,366428 +neg,NEG-C002227,CC(C)Oc1ccc(C(=O)Nc2ccc3ccccc3c2)cc1,test,4,1,1,482184 +neg,NEG-C002244,CC(C)Oc1ncc(C(=O)O)cc1Cl,test,8,1,1,558968 +neg,NEG-C002259,CC(C)Sc1ccc(CC(=O)Nc2cc3c(cc2F)N(C)S(=O)(=O)N3C)cc1,test,8,1,1,258448 +neg,NEG-C002261,CC(C)[C@@H](C(=O)NCCc1c[nH]c2ccccc12)n1nnc2ccccc2c1=O,test,5,1,1,336572 +neg,NEG-C002279,CC(C)[C@H](N)C(=O)N[C@@H](C)C(=O)O,test,8,1,1,436344 +neg,NEG-C002281,CC(C)[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O,test,5,1,1,511149 +neg,NEG-C002283,CC(C)[C@H](N)C(=O)OCCOCn1cnc2c(=O)nc(N)[nH]c21,test,13,1,1,508369 +neg,NEG-C002284,CC(C)[C@H](N=C(NS(=O)(=O)c1ccc(Cl)cc1)N1C[C@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1)C(N)=O,test,8,1,1,391883 +neg,NEG-C002289,CC(C)[C@H](NC(=O)Cc1cn(C)c2ccccc12)c1nc2ccccc2[nH]1,test,5,1,1,490430 +neg,NEG-C002295,CC(C)[C@H](NC(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)C(=O)O,test,5,1,1,356660 +neg,NEG-C002299,CC(C)[C@H](NC(=O)Nc1ccccc1C(=O)O)C(=O)O,test,5,1,1,507830 +neg,NEG-C002301,CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)CF,test,5,1,1,227091 +neg,NEG-C002303,CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,test,20,1,1,407698 +neg,NEG-C002320,CC(C)c1c(O)cc(-c2ccncc2)n(-c2ccc(Cl)cc2)c1=O,test,13,1,1,242710 +neg,NEG-C002321,CC(C)c1c(O)cc(/C=C/c2ccccc2)cc1O,test,5,1,1,173561 +neg,NEG-C002325,CC(C)c1cc(/C=C(\C#N)C(N)=O)cc(C(C)C)c1O,test,6,1,1,142191 +neg,NEG-C002328,CC(C)c1cc(Br)c(NC(=O)Nc2cccnc2)c(Br)c1,test,5,1,1,456729 +neg,NEG-C002330,CC(C)c1cc(C(=O)N2CCN(C(=O)C3CC3)CC2)n[nH]1,test,5,1,1,110984 +neg,NEG-C002331,CC(C)c1cc(C(=O)N2CCc3occc3C2C(=O)O)on1,test,5,1,1,457335 +neg,NEG-C002340,CC(C)c1cc(C(=O)O)c2cnn(C(C)C)c2n1,test,8,1,1,46843 +neg,NEG-C002344,CC(C)c1cc(C(=O)O)on1,test,4,1,1,434597 +neg,NEG-C002352,CC(C)c1cc(NCCN(C)C)n2c(nc3ccccc32)c1C#N,test,8,1,1,262636 +neg,NEG-C002361,CC(C)c1ccc(-c2cc3c(=O)n(CCC(=O)NCCc4cccs4)ccn3n2)cc1,test,3,1,1,367299 +neg,NEG-C002376,CC(C)c1ccc(C(=O)N[C@@H]2CCCC[C@H]2O)c(O)c1,test,6,1,1,151892 +neg,NEG-C002382,CC(C)c1ccc(Cl)c(S(=O)(=O)NC2CCN(CC(=O)O)CC2)c1,test,5,1,1,150156 +neg,NEG-C002385,CC(C)c1ccc(NC(=O)CCC(=O)NCCN2CCCC2)cc1,test,5,1,1,271866 +neg,NEG-C002388,CC(C)c1ccc(NC(=O)c2cccc(-n3cnnn3)c2)cc1,test,8,1,1,523208 +neg,NEG-C002404,CC(C)c1ccc2oc3nc(N)c(C(=O)O)cc3c(=O)c2c1,test,16,1,1,121229 +neg,NEG-C002405,CC(C)c1cccc(C(C)C)c1NC1=NS(=O)(=O)c2ccccc21,test,6,1,1,534756 +neg,NEG-C002417,CC(C)c1csc(-c2csc(S(=O)(=O)NCc3ccccc3)c2)n1,test,5,1,1,171443 +neg,NEG-C002418,CC(C)c1csc(NC(=O)c2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)n1,test,6,1,1,315804 +neg,NEG-C002419,CC(C)c1n[nH]c(CN2CCN(c3cccc4[nH]c(=O)[nH]c34)CC2)n1,test,8,1,1,191604 +neg,NEG-C002426,CC(C)c1nc(N2CCN(C(=O)Cn3cccn3)CC2)[nH]c(=O)c1F,test,8,1,1,463563 +neg,NEG-C002444,CC(C)c1nccc(N2CCN(C(=O)c3cccc(O)c3)CC2)n1,test,6,1,1,225098 +neg,NEG-C002448,CC(C)c1ncsc1C(=O)O,test,5,1,1,434484 +neg,NEG-C002457,CC(C)c1nnc2ccc(NC(=O)NC3CC(c4cccc(F)c4)C3)cn12,test,5,1,1,286558 +neg,NEG-C002458,CC(C)c1nnc2ccc(SCC(=O)Nc3ccccc3)nn12,test,13,1,1,132085 +neg,NEG-C002465,CC(C)c1nsc(CN2CCC(NS(C)(=O)=O)C2)n1,test,5,1,1,19128 +neg,NEG-C002474,CC(C)n1c(NCc2ccc(Br)cc2)nc2ccccc21,test,8,1,1,169774 +neg,NEG-C002486,CC(C)n1cnc(S(=O)(=O)NCC2(O)Cc3ccccc3C2)c1,test,10,1,1,145741 +neg,NEG-C002487,CC(C)n1cnc(S(=O)(=O)Nc2ccc(F)c(F)c2)c1,test,5,1,1,449463 +neg,NEG-C002495,CC(C)n1nc(-c2ccco2)cc1NC(=O)Cc1cncnc1,test,8,1,1,131663 +neg,NEG-C002498,CC(C)n1ncc(C(=O)O)c1C(F)(F)F,test,5,1,1,438772 +neg,NEG-C002502,CC(C)n1ncc2cc(C(=O)O)cnc21,test,5,1,1,1440 +neg,NEG-C002520,CC(CC(=O)CC(C)C1CC(=O)C2(C)C3=C(C(=O)C(O)C12C)C1(C)CCC(=O)C(C)(C)C1CC3=O)C(=O)O,test,8,1,1,406892 +neg,NEG-C002539,CC(CCC1C(C(=O)O)=CC(=O)CC1(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,test,5,1,1,272573 +neg,NEG-C002542,CC(CCCNCCO)Nc1ccnc2cc(Cl)ccc12,test,5,1,1,520514 +neg,NEG-C002549,CC(CCc1ccccc1)N1CC(O)=C(c2nc3ccccc3[nH]2)C1=N,test,8,1,1,313510 +neg,NEG-C002554,CC(CN(C)C(=O)C1CCCC1(C)C)c1nn[nH]n1,test,8,1,1,508500 +neg,NEG-C002557,CC(CN1CCCC1=O)NC(=O)NCc1ccc(S(C)(=O)=O)cc1,test,5,1,1,151071 +neg,NEG-C002561,CC(CNC(=O)c1ccc(S(C)(=O)=O)cc1)C(=O)O,test,8,1,1,450385 +neg,NEG-C002567,CC(CNC(=O)c1cccc(S(=O)(=O)N(C)C)c1)C(=O)O,test,8,1,1,49068 +neg,NEG-C002569,CC(CNC(=O)c1cccnc1)NC(=O)c1cccnc1,test,4,1,1,94029 +neg,NEG-C002576,CC(CS(C)(=O)=O)Nc1ncnc2ccsc12,test,5,1,1,3268 +neg,NEG-C002581,CC(Cc1ccccc1)NC(=O)CN1C(=O)c2ccccc2S1(=O)=O,test,5,1,1,529143 +neg,NEG-C002588,CC(Cc1cnc[nH]1)C(=O)O,test,5,1,1,557654 +neg,NEG-C002591,CC(Cc1nc2c(cnn2-c2ccccc2Cl)c(=O)[nH]1)C(F)(F)F,test,8,1,1,512005 +neg,NEG-C002598,CC(Cn1cncn1)C(=O)Nc1ccc(Br)cc1,test,14,1,1,24797 +neg,NEG-C002604,CC(F)(F)c1ccc(Cn2cc(CCNC(=O)C34CCC(C(=O)O)(CC3)CC4)nn2)nc1,test,5,1,1,341864 +neg,NEG-C002606,CC(N)=NCCC[C@H](N)C(=O)O,test,5,1,1,432009 +neg,NEG-C002610,CC(N)CC(=O)Nc1ccc2c(c1)CCN2C(=O)c1cccnc1,test,4,1,1,218484 +neg,NEG-C002611,CC(N=C(NC#N)Nc1ccncc1)C(C)(C)C,test,24,1,1,50469 +neg,NEG-C002614,CC(NC(=O)C(N)CC(O)C(=O)O)C(O)C12CC1CC=CC2=O,test,5,1,1,110814 +neg,NEG-C002617,CC(NC(=O)C1(C(=O)O)CCOCC1)c1cccc(NS(C)(=O)=O)c1,test,8,1,1,464110 +neg,NEG-C002619,CC(NC(=O)C1(O)CC1)c1ccc(-n2ccnc2)cc1,test,8,1,1,96014 +neg,NEG-C002620,CC(NC(=O)C1(S(C)(=O)=O)CCC1)c1cccnc1,test,5,1,1,48909 +neg,NEG-C002621,CC(NC(=O)C1(c2ccc(F)cc2F)CCCC1)c1ncn[nH]1,test,5,1,1,133732 +neg,NEG-C002628,CC(NC(=O)C1CCN(C(=O)N(C)C)CC1)c1ncc(C(=O)O)s1,test,5,1,1,111257 +neg,NEG-C002640,CC(NC(=O)CCCC(=O)NC(C)c1ccccc1)c1ccccc1,test,5,1,1,488020 +neg,NEG-C002648,CC(NC(=O)CSc1nnc(-c2cc3cc(Br)ccc3o2)n1C)c1ccccc1,test,5,1,1,306168 +neg,NEG-C002661,CC(NC(=O)NC(c1nccn1C)c1nccn1C)[C@@H]1C[C@H](C(=O)O)C1(C)C,test,5,1,1,271532 +neg,NEG-C002664,CC(NC(=O)Nc1cc(C2CCCOC2)nn1C)c1cccs1,test,8,1,1,149168 +neg,NEG-C002665,CC(NC(=O)Nc1ccc2c(c1)C(=O)NC2=O)c1ccc(C#N)cc1,test,7,1,1,200709 +neg,NEG-C002672,CC(NC(=O)c1cc(-c2ccc(Cl)cc2)cn1C)c1cccnc1,test,4,1,1,244815 +neg,NEG-C002676,CC(NC(=O)c1cc2cc(Cl)ccc2[nH]1)c1cccc(N2CCOC2=O)c1,test,8,1,1,537547 +neg,NEG-C002686,CC(NC(=O)c1ccc2cn[nH]c2c1)C(=O)N1CCCC1,test,8,1,1,99965 +neg,NEG-C002689,CC(NC(=O)c1cccc2c1CCN2C(=O)Nc1ccccc1)c1cccnc1,test,5,1,1,351145 +neg,NEG-C002695,CC(NC(=O)c1ccco1)C(=O)N1CCCC(CCC(=O)O)C1,test,8,1,1,148685 +neg,NEG-C002696,CC(NC(=O)c1cccs1)c1ccc(Br)cc1,test,5,1,1,37788 +neg,NEG-C002703,CC(NC(=O)c1cn[nH]c1-c1cccc(Cl)c1)c1ccc[nH]1,test,5,1,1,122644 +neg,NEG-C002704,CC(NC(=O)c1cn[nH]c1-c1ccccc1F)c1ccc(NC(=O)c2ccncc2)cc1,test,8,1,1,362261 +neg,NEG-C002705,CC(NC(=O)c1cn[nH]c1-c1cccnc1)c1ccc(Cl)cc1,test,5,1,1,161308 +neg,NEG-C002707,CC(NC(=S)NNC(=O)c1ccc(Cl)s1)c1ccccc1,test,10,1,1,60509 +neg,NEG-C002711,CC(NS(=O)(=O)c1cc2c3c(c1)CC(=O)N3CCC2)c1nnc2ccccn12,test,8,1,1,250358 +neg,NEG-C002713,CC(NS(=O)(=O)c1ccc(Br)s1)c1ccccc1,test,5,1,1,23388 +neg,NEG-C002715,CC(NS(=O)(=O)c1ccc(OCC(=O)NC2CC2)cc1)c1ccccc1,test,8,1,1,479858 +neg,NEG-C002738,CC(O)(CC(=O)NCC(=O)O)CC(=O)OC1C(O)CC2(C)C3=C(CCC2C1(C)C)C1(C)CCC(C(CO)CCC(O)C(C)(C)O)C1(C)C(O)C3,test,8,1,1,499376 +neg,NEG-C002745,CC(O)(CCc1ccccc1)C(=O)NCc1nc(-c2ccccn2)n[nH]1,test,8,1,1,257089 +neg,NEG-C002752,CC(O)(CN1C(=O)C(C)(C)c2ccccc21)C(=O)O,test,8,1,1,70296 +neg,NEG-C002756,CC(O)(CNC(=O)C1(c2cccs2)CCCC1)Cc1ccsc1,test,4,1,1,229731 +neg,NEG-C002759,CC(O)(CNC(=O)CCCc1ccc2[nH]c(=O)[nH]c2c1)C(=O)O,test,8,1,1,103481 +neg,NEG-C002762,CC(O)(CNC(=O)CSc1ccc(F)cc1)c1ccco1,test,8,1,1,93142 +neg,NEG-C002778,CC(O)(CNC(=O)c1ccc(-n2ccnc2)nc1)C(=O)O,test,8,1,1,42443 +neg,NEG-C002785,CC(O)(CNC(=O)c1cccs1)c1ccc2c(c1)OCO2,test,8,1,1,91650 +neg,NEG-C002796,CC(O)(CNS(=O)(=O)c1cccc2ccccc12)c1ccco1,test,8,1,1,169669 +neg,NEG-C002797,CC(O)(CNc1nc2cnccc2s1)c1cc2ccccc2s1,test,8,1,1,162574 +neg,NEG-C002799,CC(O)(CO)CCCC(C)(O)c1ccc(C(=O)O)cc1O,test,5,1,1,111949 +neg,NEG-C002801,CC(O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1,test,13,1,1,200117 +neg,NEG-C002809,CC(O)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)O)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C,test,5,1,1,499215 +neg,NEG-C002810,CC(O)C(=O)NC(C)(CO)Cn1cnc2ccccc21,test,5,1,1,73570 +neg,NEG-C002822,CC(O)CCCCCCC(CCC(=O)O)C(=O)O,test,5,1,1,53757 +neg,NEG-C002832,CC(O)c1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1,test,8,1,1,110643 +neg,NEG-C002851,CC(Oc1ccc2c(c1)CCC2)C(=O)O,test,5,1,1,27166 +neg,NEG-C002862,CC(Oc1ccccc1)C(=O)NCC(O)C(=O)O,test,8,1,1,28663 +neg,NEG-C002886,CC(c1ccccc1)N1C(=O)C(Cc2c[nH]c3ccccc23)NC1=S,test,8,1,1,280465 +neg,NEG-C002892,CC(c1ccccc1F)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1,test,4,1,1,542404 +neg,NEG-C002894,CC(c1nnnn1C)S(=O)(=O)c1ccc(Br)cc1,test,5,1,1,1078 +neg,NEG-C002915,CC1(C(=O)NCc2ccc3c(c2)OCO3)CCN(C(=O)c2ccccc2C(F)(F)F)CC1,test,4,1,1,352013 +neg,NEG-C002927,CC1(C(=O)O)CCCN(C(=O)CCC(F)(F)F)C1,test,8,1,1,17237 +neg,NEG-C002942,CC1(C)C(=O)N2c3ccccc3[C@]3(CC(n4cnc5ccccc5c4=O)C(=O)O3)[C@H]2N1O,test,5,1,1,349406 +neg,NEG-C002944,CC1(C)C(=O)NCCN1Cc1ccsc1C(=O)O,test,5,1,1,29385 +neg,NEG-C002960,CC1(C)C=Cc2c(ccc(-c3coc4cc(O)ccc4c3=O)c2O)O1,test,6,1,1,275957 +neg,NEG-C002961,CC1(C)C=Cc2c(ccc(C(=O)/C=C/c3ccc(O)cc3)c2O)O1,test,8,1,1,278802 +neg,NEG-C002962,CC1(C)C=Cc2c(ccc3c2OC[C@@H](c2ccc(O)cc2O)C3)O1,test,5,1,1,283846 +neg,NEG-C002972,CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccc(O)cc1O,test,8,1,1,356543 +neg,NEG-C002976,CC1(C)CC(=O)CC(=NNC(=O)CCC(=O)Nc2ccccc2)C1,test,8,1,1,228333 +neg,NEG-C002977,CC1(C)CC(=O)c2c(O)cc(=O)n(-c3ccc(F)cc3)c2C1,test,4,1,1,164436 +neg,NEG-C002979,CC1(C)CC(=O)c2sc(NC(=O)c3c(F)cccc3F)nc2C1,test,8,1,1,120341 +neg,NEG-C002980,CC1(C)CC(C(=O)N[C@H](Cc2cnc[nH]2)C(=O)O)C1,test,8,1,1,50086 +neg,NEG-C002981,CC1(C)CC(CCC(=O)Nc2ccc(S(N)(=O)=O)cc2)C(=O)O1,test,8,1,1,106249 +neg,NEG-C002994,CC1(C)CC(c2cccc(N3CCOCC3)c2)Nc2ccc(C(=O)NS(=O)(=O)C3CC3)cc21,test,12,1,2,380722 +neg,NEG-C002999,CC1(C)CC2C(O)C3=C(CC(C)(O)C2C1)C(=O)OC3,test,4,1,1,111725 +neg,NEG-C003017,CC1(C)CCC2(C(=O)OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C(=O)O)C5CCC43C)C2C1O,test,6,1,1,499764 +neg,NEG-C003021,CC1(C)CCCC2(C)C1CC=C1C(=O)OC(O)C12O,test,5,1,1,111705 +neg,NEG-C003033,CC1(C)CC[C@]2(C(=O)O)CCC3=C(CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(C(=O)O)[C@@H]5CC[C@@]34C)[C@@H]2C1,test,8,1,1,555405 +neg,NEG-C003034,CC1(C)CC[C@]2(C(=O)O)CCC3=C([C@@H](CCl)C[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O)[C@@](C)(C(=O)O)[C@@H]5CC[C@@]34C)[C@@H]2C1,test,3,1,1,407248 +neg,NEG-C003036,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)C2C1,test,6,1,1,416463 +neg,NEG-C003054,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(CO)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@@H]2C1,test,5,1,1,499170 +neg,NEG-C003055,CC1(C)CC[C@]2(C(=O)O)[C@@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,test,8,1,1,416769 +neg,NEG-C003058,CC1(C)CC[C@]2(C(=O)O)[C@H](O)C[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1,test,6,1,1,500052 +neg,NEG-C003067,CC1(C)CC[C@]2(C(=O)OC3OC(CO)C(O)C(O)C3O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](OC6OC(C(=O)O)C(O)C(O)C6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1,test,6,1,1,421024 +neg,NEG-C003070,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)C5CC[C@]43C)C2C1,test,4,1,1,421016 +neg,NEG-C003074,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)C2C1,test,5,1,1,425915 +neg,NEG-C003080,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O[C@@H]7O[C@@H](CO)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,test,3,1,1,423338 +neg,NEG-C003083,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(C(=O)O)C5CC[C@]43C)[C@@H]2C1,test,6,1,1,426763 +neg,NEG-C003087,CC1(C)CCc2[nH]c(=O)c(C(=O)NCc3ccc(N4CCCC4)nc3)cc2C1,test,5,1,1,343265 +neg,NEG-C003106,CC1(C)Cc2c(ccc3ccccc23)C(NNC(=O)c2ccc(Br)cc2)=N1,test,1,1,1,330963 +neg,NEG-C003119,CC1(C)OC(c2ccc(S(N)(=O)=O)cc2)=C(c2cccc(F)c2)C1=O,test,8,1,1,203860 +neg,NEG-C003127,CC1(C)O[C@@H]2[C@@H](CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1,test,5,1,1,506414 +neg,NEG-C003141,CC1(C)SCCN(S(=O)(=O)c2ccc(OCC#CCO)cc2)[C@H]1C(=O)NO,test,5,1,1,525934 +neg,NEG-C003147,CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O,test,18,1,1,135132 +neg,NEG-C003170,CC1(CNC(=O)c2cccc(C(F)(F)F)c2)CCOCC1,test,8,1,1,513851 +neg,NEG-C003176,CC1(CO)CC(O)[C@]2(C(=O)O)CCC34CC3(C=CC3[C@]5(C)C(CC[C@]34C)C(C)(CO)[C@@H](O)[C@H](O)[C@@H]5O)C2C1,test,5,1,1,498272 +neg,NEG-C003179,CC1(NC(=O)COc2ccc3c(-c4ccccc4)cc(=O)oc3c2)CCS(=O)(=O)C1,test,4,1,1,489666 +neg,NEG-C003182,CC1(NC(=O)c2cc(-c3cccc(Cl)c3)no2)CCOCC1,test,6,1,1,462186 +neg,NEG-C003184,CC1(NC(=O)c2ccc3c(c2)S(=O)(=O)Nc2ncnn2-3)CCC1,test,8,1,1,64542 +neg,NEG-C003185,CC1(NC(=O)c2cccc(C(=O)O)n2)CCC1,test,8,1,1,449881 +neg,NEG-C003186,CC1(NC(=O)c2cnc(-c3ccccc3)s2)CCOCC1,test,5,1,1,134555 +neg,NEG-C003187,CC1(NC(=O)c2csc(S(N)(=O)=O)c2)CCOC1,test,8,1,1,4513 +neg,NEG-C003189,CC1(NS(=O)(=O)c2ccc(-c3noc(C(F)(F)F)n3)cc2)CC1,test,5,1,1,38072 +neg,NEG-C003205,CC1(S(=O)(=O)O)CC(=O)c2ccccc2C1=O,test,11,1,1,11032 +neg,NEG-C003219,CC1(c2ccccc2)CC(NC(=O)Cc2ccc(-n3cnnn3)cc2)C1,test,5,1,1,285174 +neg,NEG-C003224,CC12CC34CC(O)C5C(CO)(CO)CC(=O)CC5(C)C3CC1C2C4,test,5,1,1,301415 +neg,NEG-C003235,CC1=C(C#N)[C@@H](c2ccc(C#N)cc2S(C)(=O)=O)N(C)C(=O)N1c1cccc(C(F)(F)F)c1,test,5,1,1,328624 +neg,NEG-C003239,CC1=C(C(=O)Nc2cc3cn[nH]c3cc2F)C(c2ccc(C(F)(F)F)cc2)CC(=O)N1,test,8,1,1,303458 +neg,NEG-C003240,CC1=C(C(=O)Nc2cc3cn[nH]c3cc2F)C(c2ccc(Cl)cc2F)N=C(c2ccnc(Cl)c2)N1,test,8,1,1,361507 +neg,NEG-C003273,CC1=C(C(=O)c2ccccc2)C(c2ccccc2)NC(=S)N1,test,5,1,1,527816 +neg,NEG-C003274,CC1=C(C(N)=O)C(c2ccc3c(c2)OCO3)n2nc(CCCO)nc2N1,test,5,1,1,177554 +neg,NEG-C003279,CC1=C(CCCCC(=O)O)COC1=O,test,5,1,1,503101 +neg,NEG-C003281,CC1=C(O)C(=O)C23CC(=O)CCC2C=CC(C)C3C1=O,test,5,1,1,462837 +neg,NEG-C003283,CC1=C(c2ccc(F)cc2)S(=O)(=O)N=C1N1CCCN(C(=O)Cc2ccsc2)CC1,test,4,1,1,487045 +neg,NEG-C003294,CC1=C2C(=O)C=C(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@H]2OC(=O)[C@H](C)[C@@H]2CC1,test,8,1,1,488758 +neg,NEG-C003313,CC1=CC(C)CN(S(=O)(=O)c2ccc(C(=O)O)c(C)c2)C1,test,8,1,1,104907 +neg,NEG-C003315,CC1=CC2C(O)(CC(CO)C3(O)OOC(C)(C)C4C(=O)C(O)C(C)C2(O)C43)C1=O,test,5,1,1,484921 +neg,NEG-C003319,CC1=CC[C@]2(C)C(=O)C(O)=C([C@H](C)CO)[C@H]2C/C=C(\C)[C@@H](O)CC/C(C)=C/CC1,test,5,1,1,382712 +neg,NEG-C003323,CC1=C[C@H]2c3c(O)cc(-c4cc5ccc(O)cc5o4)cc3O[C@@]3(c4ccc(O)cc4O)Oc4cc(O)ccc4[C@H](C1)[C@@H]23,test,8,1,1,413606 +neg,NEG-C003328,CC1=NCCc2c1[nH]c1cc(O)ccc21,test,5,1,1,505431 +neg,NEG-C003331,CC1=NN(C(=O)c2ccc(C(C)(C)C)cc2)C(O)(c2cccnc2)C1,test,1,1,1,289558 +neg,NEG-C003334,CC1=NN(c2ccccc2)C(=O)C1,test,10,1,1,502668 +neg,NEG-C003335,CC1=NN(c2ccccc2)C(=O)C1/C(=N/NC(=O)c1ccc(Cl)cc1)C(F)(F)F,test,8,1,1,239142 +neg,NEG-C003341,CC1=NOC(CNc2nc(-c3cccnc3)nc3c2CCC3)C1,test,4,1,1,176752 +neg,NEG-C003356,CC1C(OC(=O)c2ccccc2)C(O)C2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3O)C12,test,5,1,1,358262 +neg,NEG-C003359,CC1C2=CC(=O)OC2(O)CC2C1C(O)CC1C(C)(CO)CCCC21C,test,8,1,1,540824 +neg,NEG-C003363,CC1CC(=O)C2=C(CCC3(O)C2C(=O)c2cccc(O)c2C3O)C1,test,5,1,1,254585 +neg,NEG-C003364,CC1CC(=O)C2C(O)(C1)CC(O)C13OC1c1c(O)cccc1C(=O)C23O,test,5,1,1,534232 +neg,NEG-C003373,CC1CC(C)(C)CC2(C1)NC(=O)N(CC(=O)NC(C)(CO)C1CC1)C2=O,test,6,1,1,272659 +neg,NEG-C003376,CC1CC(C)CC2(C1)NC(=O)N(CC(=O)Nc1ccc3nccnc3c1)C2=O,test,8,1,1,290653 +neg,NEG-C003395,CC1CC1NC(=O)CCCc1nc2ccccc2c(=O)[nH]1,test,8,1,1,137759 +neg,NEG-C003397,CC1CC2OCC3(O)CCC(O)C(C14CC(c1ccoc1)OC4=O)C23CO,test,5,1,1,297471 +neg,NEG-C003402,CC1CCC(N2CC(C(=O)O)CC2=O)CC1,test,5,1,1,32339 +neg,NEG-C003409,CC1CCC(O)(c2nc(CS(=O)(=O)NC3CC3)no2)CC1,test,5,1,1,52157 +neg,NEG-C003410,CC1CCC/C=C/C(=O)c2c(O)cc(O)cc2CC(=O)O1,test,8,1,1,136252 +neg,NEG-C003417,CC1CCC2(C)C(CC(O)C(O)C23CO3)C1(C)CCC1=CC(=O)OC1O,test,5,1,1,540909 +neg,NEG-C003430,CC1CCC2C(C)(C)C(O)CCC2(C)C12Cc1c(O)cc3c(c1O2)C(N)=NC3,test,6,1,1,548128 +neg,NEG-C003445,CC1CCCCC1CC(=O)N1CCCC(Cc2nn[nH]n2)C1,test,5,1,1,154622 +neg,NEG-C003447,CC1CCCCC1NC(=O)C1COCC(=O)N1Cc1cccs1,test,1,1,1,192748 +neg,NEG-C003448,CC1CCCCC1NC(=O)CSc1nnc(-c2ccccc2)n1N,test,8,1,1,470582 +neg,NEG-C003450,CC1CCCCCCCc2cc(O)cc(O)c2C(=O)O1,test,5,1,1,149978 +neg,NEG-C003460,CC1CCCN(CCCNC(=O)c2nc(CCS(=O)(=O)c3ccc(F)cc3)no2)C1,test,5,1,1,297707 +neg,NEG-C003465,CC1CCCN(c2cc(C(=O)O)ccn2)C1,test,4,1,1,29135 +neg,NEG-C003475,CC1CCN(C(=O)CNC(=O)c2c[nH]c3ccccc3c2=O)C1,test,8,1,1,175407 +neg,NEG-C003479,CC1CCN(C(=O)c2c(C(=O)O)cnn2C)CC1,test,5,1,1,30295 +neg,NEG-C003481,CC1CCN(C(=O)c2cccc(NC(=O)c3cccs3)c2)CC1,test,8,1,1,217122 +neg,NEG-C003482,CC1CCN(C(CNC(=O)c2ccccc2Cn2cncn2)c2ccccc2)CC1,test,4,1,1,369466 +neg,NEG-C003484,CC1CCN(CCNC(=O)c2nc(CCS(=O)(=O)c3ccccc3)no2)CC1,test,4,1,1,480843 +neg,NEG-C003496,CC1CC[C@]2(C(=O)OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)CC[C@]3(C(=O)O)C(=CCC4[C@@]5(C)CC[C@H](OC6OC(C)C(O)C(O)C6O)C(C)(C)C5CC[C@]43C)C2C1C,test,5,1,1,423818 +neg,NEG-C003511,CC1CN(C(=O)C(C)NS(=O)(=O)c2cccc(Cl)c2)CC(C)O1,test,5,1,1,107776 +neg,NEG-C003529,CC1CN(S(=O)(=O)c2ccc(C(=O)Nc3cc(Cl)cc(Cl)c3)cc2)CC(C)O1,test,5,1,1,251257 +neg,NEG-C003533,CC1CN(c2ncccc2C(F)(F)F)CC1C(=O)O,test,5,1,1,449473 +neg,NEG-C003539,CC1Cc2cc(C(=O)O)ccc2N1S(C)(=O)=O,test,8,1,1,15206 +neg,NEG-C003541,CC1Cc2cc(O)c(O)cc2C(c2ccc(O)c(O)c2)C1C,test,5,1,1,219852 +neg,NEG-C003542,CC1Cc2cc(S(=O)(=O)NC3CC(Cn4cccn4)C3)ccc2O1,test,8,1,1,183591 +neg,NEG-C003546,CC1Cc2ccccc2N1C1CCN(C(=O)C2CCCN(C(=O)c3ccc4[nH]ncc4c3)C2)CC1,test,5,1,1,399611 +neg,NEG-C003561,CC1OC(CC(=O)O)CC23OC12C(=O)c1c(O)cccc1C3=O,test,5,1,1,122259 +neg,NEG-C003576,CC1OC(OC2C(OC3C(OC4C(OC5CCC6(C)C(CCC7(C)C6CC=C6C8CC(C)(C(=O)O)CCC8(C)CCC67C)C5(C)CO)OC(C(=O)O)C(O)C4O)OC(C(=O)O)C(O)C3O)OC(C(=O)O)C(O)C2O)C(O)C(O)C1O,test,6,1,1,557027 +neg,NEG-C003597,CC1Oc2ccc(S(=O)(=O)N3CCC(C(=O)NC4CCCC4)CC3)cc2NC1=O,test,4,1,1,484625 +neg,NEG-C003598,CC1Oc2ccc(S(=O)(=O)N3CCOc4ccccc43)cc2NC1=O,test,8,1,1,164877 +neg,NEG-C003602,CC1Oc2ccccc2OC1C(=O)Nc1ccc2c(c1)N(C)S(=O)(=O)N2C,test,8,1,1,214086 +neg,NEG-C003605,CC1SC(N/N=C/c2cccc(Br)c2)=NC1=O,test,9,1,2,503435 +neg,NEG-C003606,CC1SC2(C(=O)Nc3ccccc32)N(c2ccc3ccccc3c2)C1=O,test,8,1,1,303657 +neg,NEG-C003607,CC1Sc2ccc(C(=O)O)cc2NC1=O,test,8,1,1,9885 +neg,NEG-C003608,CC1c2cc3c(cc2C2(CCCC2)CN1C(=O)Nc1ccc(F)c(C(N)=O)c1)OCCO3,test,5,1,1,549096 +neg,NEG-C003609,CC1c2nnc(C3CCCC3)n2CCN1C(=O)Nc1ccn(Cc2ccncc2)n1,test,5,1,1,322375 +neg,NEG-C003612,CCC(=O)N1CCC(C(=O)O)C1,test,8,1,1,501695 +neg,NEG-C003620,CCC(=O)N1CCCCC1C(=O)O,test,4,1,1,442903 +neg,NEG-C003625,CCC(=O)N1CC[C@H](Nc2ncnc3c2CN(c2cnc(OC)c(C(F)(F)F)c2)CC3)C1,test,5,1,1,319594 +neg,NEG-C003626,CCC(=O)N1CCc2ccc(NC(=O)Nc3ccccc3F)cc2C1,test,8,1,1,251861 +neg,NEG-C003628,CCC(=O)NC(=S)Nc1ccc(-c2nc3cc(C)ccc3o2)cc1,test,5,1,1,207211 +neg,NEG-C003633,CCC(=O)N[C@@H]1CC[C@H](C(=O)O)C1,test,8,1,1,442921 +neg,NEG-C003638,CCC(=O)Nc1ccc(/C(C)=N/NC(=O)c2ccc(C)s2)cc1,test,5,1,1,524076 +neg,NEG-C003640,CCC(=O)Nc1ccc(C(=O)N/N=C/c2sccc2C)cc1,test,8,1,1,517419 +neg,NEG-C003649,CCC(=O)Nc1ccc2c(c1)CN(C(=O)c1ccccc1OC)C(C(=O)N1CCCCC1)C2,test,4,1,1,387931 +neg,NEG-C003657,CCC(=O)Nc1nn(CC(C)C)c2nc3ccc(OC)cc3cc12,test,4,1,1,225433 +neg,NEG-C003669,CCC(C(=O)NCCC(O)c1ccc2c(c1)OCO2)c1ccccc1,test,5,1,1,291319 +neg,NEG-C003702,CCC(C)(C)CNC(=O)N1CCS(=O)(=NS(C)(=O)=O)CC1,test,8,1,1,34168 +neg,NEG-C003703,CCC(C)(C)N=C(N)NC#N,test,8,1,1,431965 +neg,NEG-C003704,CCC(C)(C)N=C(NC#N)Nc1cccnc1,test,5,1,1,506135 +neg,NEG-C003707,CCC(C)(O)C1(C(=O)O)COC(=O)C1,test,8,1,1,442673 +neg,NEG-C003715,CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2=CN1CCCC(=O)O,test,5,1,1,550730 +neg,NEG-C003717,CCC(C)/C=C/C=C/CC(C)CC(C)/C=C/C=C/C(O)C(CO)C(=O)NC(CCCCN=C(N)N)C(=O)O,test,5,1,1,404720 +neg,NEG-C003720,CCC(C)C(=O)O[C@H]1CCC=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@H]21,test,8,1,1,361100 +neg,NEG-C003726,CCC(C)C(CC(O)CC(=O)O)OC(=O)CC(O)CC(OC1OC(CO)C(O)C1O)C(C)CC,test,8,1,1,548384 +neg,NEG-C003727,CCC(C)C(CO)NC(=O)Cn1ccc2c(cnc3ccnn32)c1=O,test,13,1,1,525759 +neg,NEG-C003731,CCC(C)C(NC(=O)Nc1ccccc1)c1nc2ccccc2[nH]1,test,8,1,1,259639 +neg,NEG-C003733,CCC(C)C(NC(=O)c1ccc2c(c1)OCO2)C(=O)Nc1nc2ccccc2[nH]1,test,8,1,1,313930 +neg,NEG-C003742,CCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@H]([C@H](O)CC(N)=O)NC(=O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O,test,8,1,1,425086 +neg,NEG-C003750,CCC(C)NC(=O)Cn1ncc2c(c1=O)N(C)C(=O)CS2,test,1,1,1,452343 +neg,NEG-C003754,CCC(C)NS(=O)(=O)c1c(C)[nH]c(C)c1-c1nnc(C)o1,test,8,1,1,51623 +neg,NEG-C003764,CCC(C)c1ccc(NC(=O)Cn2nc(C(F)F)cc2C)cc1,test,8,1,1,182332 +neg,NEG-C003766,CCC(C)c1ccccc1NC(=O)c1ccc2nsnc2c1,test,8,1,1,168381 +neg,NEG-C003780,CCC(CC)C(=O)N1CCC(NC(=O)N2CCN(CC(=O)Nc3ccccc3Cl)CC2)CC1,test,5,1,1,494391 +neg,NEG-C003789,CCC(CC)C(=O)Nc1nonc1-c1ccc(OC)c(OC)c1,test,8,1,1,463730 +neg,NEG-C003792,CCC(CC)C1CC(NC(=O)c2ccc(C#N)c(Cl)c2)CCO1,test,6,1,1,226728 +neg,NEG-C003806,CCC(CNc1ncnc2cnccc12)(OC)c1ccccc1,test,4,1,1,218348 +neg,NEG-C003812,CCC(Cc1c(I)cc(I)c(N)c1I)C(=O)O,test,1,1,1,12907 +neg,NEG-C003813,CCC(N)(C(=O)O)c1cccc(Cl)c1,test,2,1,1,2382 +neg,NEG-C003819,CCC(NC(=O)CC(NC(=O)C(CO)NC(=O)C(CC)NC(=O)c1ccc[nH]1)c1ccccc1)C(=O)O,test,8,1,1,381533 +neg,NEG-C003829,CCC(NC(=O)c1cc2cc(OC)ccc2n1C)C(=O)NCCc1c[nH]c2ccccc12,test,5,1,1,378907 +neg,NEG-C003837,CCC(Nc1ccc(C)cc1C)C(=O)N/N=C/c1cccc(C)n1,test,10,1,2,264722 +neg,NEG-C003840,CCC(O)CC1CCC(C(C)C(=O)OC(C)CC2CCC(C(C)C(=O)OC(C)CC3CCC(C(C)C(=O)OC(C)CC4CCC(C(C)C(=O)O)O4)O3)O2)O1,test,8,1,1,555974 +neg,NEG-C003841,CCC(O)CC1CCC(C(C)C(=O)OC(CC)CC2CCC(C(C)C(=O)O)O2)O1,test,5,1,1,347297 +neg,NEG-C003845,CCC(Sc1ccccc1)C(=O)Nc1nnc(-c2ccccc2)s1,test,8,1,1,207845 +neg,NEG-C003856,CCC1(C(=O)N2CCc3c(cccc3C(=O)O)C2)CC1,test,5,1,1,140670 +neg,NEG-C003860,CCC1(C(=O)O)CCN(S(=O)(=O)c2cncc(F)c2)CC1,test,8,1,1,46789 +neg,NEG-C003868,CCC1(CC)NC(=O)N(CC(=O)N[C@@H]2CCCc3ccc(F)cc32)C1=O,test,8,1,1,480592 +neg,NEG-C003889,CCC1C(=O)NCCN1C(=S)NC(=O)c1ccc(C)c(I)c1,test,8,1,1,98959 +neg,NEG-C003895,CCC1CC(C(=O)Nc2c[nH]c(C(N)=O)c2)CCO1,test,8,1,1,50094 +neg,NEG-C003898,CCC1CCC(O)(C(=O)O)CC1,test,8,1,1,443213 +neg,NEG-C003900,CCC1CCCCN1C(=O)Cc1csc(NC(=O)C2CC2)n1,test,11,1,1,150444 +neg,NEG-C003901,CCC1CCCCN1CCCNC(=O)c1ccc2c(=O)n(Cc3ccc(OC)cc3)c(=O)[nH]c2c1,test,4,1,1,395327 +neg,NEG-C003904,CCC1CCc2nc(NC(=O)CN(C)S(C)(=O)=O)sc2C1,test,8,1,1,52070 +neg,NEG-C003915,CCC1SC(CC)C(=O)N(CC(=O)NC2CCCCC2)C1=O,test,8,1,1,154114 +neg,NEG-C003919,CCC1c2ccccc2CCN1C(=O)Cc1ccc(-n2cnnn2)cc1,test,2,1,1,285194 +neg,NEG-C003925,CCCC(=O)N1CCCCC1C(=O)Nc1nc2ccccc2[nH]1,test,5,1,1,187643 +neg,NEG-C003932,CCCC(=O)NCC(c1ccc(OCC)c(OC)c1)c1c[nH]c2ccccc12,test,8,1,1,357658 +neg,NEG-C003937,CCCC(=O)Nc1ccc(Cl)c(NC(=O)c2ccncc2)c1,test,4,1,1,125577 +neg,NEG-C003939,CCCC(=O)Nc1ccc(NC(=O)c2ccc3nsnc3c2)cc1,test,8,1,1,522760 +neg,NEG-C003959,CCCC(CCC)C(=O)N1CCCN(C2=NS(=O)(=O)C(c3ccc(F)cc3)=C2C)CC1,test,5,1,1,359981 +neg,NEG-C003960,CCCC(CCC)C(=O)NCCc1c[nH]c2ccc(C)cc12,test,4,1,1,271090 +neg,NEG-C003966,CCCC(N)C(=O)N(C)Cc1nc(=O)c2sccc2[nH]1,test,5,1,1,49284 +neg,NEG-C003968,CCCC(NC(=O)Cc1ccc(-n2cnnn2)cc1)C(=O)Nc1cccc(N2CCCC2)c1,test,5,1,1,549549 +neg,NEG-C003970,CCCC(NC(=O)c1cc2ccccc2[nH]1)C(=O)O,test,8,1,1,66567 +neg,NEG-C003972,CCCC1=CC2=C(CO1)C(=O)C(C)(OC(=O)c1c(C)cc(OC)cc1O)C(O)C2,test,5,1,1,341712 +neg,NEG-C003974,CCCC1CCc2c(sc(NC(=O)c3ccc(Br)o3)c2C(N)=O)C1,test,5,1,1,173773 +neg,NEG-C003988,CCCCC(=O)Nc1nnc(Cc2ccc(Cl)cc2Cl)s1,test,5,1,1,62836 +neg,NEG-C003999,CCCCC(CC)COC(=O)c1ccccc1C(=O)O,test,5,1,1,149964 +neg,NEG-C004004,CCCCC(NC(=O)c1cc2c(OC)ccc(OC)c2[nH]1)C(=O)O,test,5,1,1,525908 +neg,NEG-C004007,CCCCC(NS(=O)(=O)c1ccc2c(c1)CCC(=O)N2)C(=O)O,test,13,1,2,106224 +neg,NEG-C004013,CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,test,13,1,1,379074 +neg,NEG-C004023,CCCCCC(=O)N1CCS(=O)(=O)CC1C(=O)O,test,5,1,1,18955 +neg,NEG-C004024,CCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCCCCCC(N)=O)[C@@H](C)CC,test,6,1,1,397044 +neg,NEG-C004033,CCCCCC/C=C\CCCCCCCc1cccc(O)c1C(=O)O,test,6,1,1,546589 +neg,NEG-C004034,CCCCCC1CC(CC(C)C(=O)Nc2nncs2)C(=O)O1,test,13,1,1,112479 +neg,NEG-C004037,CCCCCCC(C(=O)O)C(O)CC(=O)O,test,5,1,1,19214 +neg,NEG-C004040,CCCCCCC(O)CCCCCC/C=C/[C@H](O)[C@@H](OC(C)=O)[C@H](O)[C@H](N)C(=O)O,test,8,1,1,347339 +neg,NEG-C004043,CCCCCCCC(=O)C(C)NC(=O)CCC(=O)O,test,5,1,1,511763 +neg,NEG-C004044,CCCCCCCC(=O)OC1C=C(CO)C(O)(CO)C2(C)C(O)CCC(C)(C)C12,test,5,1,1,361297 +neg,NEG-C004048,CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@@H](O)[C@@H]1O,test,5,1,1,397218 +neg,NEG-C004056,CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C,test,2,1,1,501043 +neg,NEG-C004058,CCCCCCCCCCC(C(=O)O)C(O)CC(=O)O,test,5,1,1,460489 +neg,NEG-C004068,CCCCCCCCCCCCCCCCCCOS(=O)(=O)O,test,6,1,1,238481 +neg,NEG-C004070,CCCCCCCCCCCCCCCc1cccc(O)c1O,test,5,1,1,327557 +neg,NEG-C004077,CCCCCCCCCC[C@H](C(=O)O)[C@@](O)(CCC(=O)O)C(=O)O,test,5,1,1,197787 +neg,NEG-C004086,CCCCCCCc1[nH]c2ccccc2c(=O)c1O,test,6,1,1,520410 +neg,NEG-C004087,CCCCCCCc1c(O)cc(CC=C(C)C)c(O)c1C=O,test,8,1,1,271728 +neg,NEG-C004089,CCCCCCCc1cc(=O)c2ccccc2n1O,test,5,1,1,520334 +neg,NEG-C004099,CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)O,test,4,1,1,238384 +neg,NEG-C004100,CCCCCC[C@H](O)[C@H]1C2=C(C[C@H]([C@@H](O)C3CC=CC(=O)O3)CC3=C(C(=O)OC3=O)[C@H]1O)C(O)OC2=O,test,5,1,1,496144 +neg,NEG-C004103,CCCCCCn1c(=O)c(C(=O)OCC)c(O)c2ccccc21,test,5,1,1,229904 +neg,NEG-C004110,CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,test,13,1,1,109966 +neg,NEG-C004112,CCCCCOC(=O)c1ccc(Nc2nc(=O)[nH]nc2C)cc1,test,5,1,1,143708 +neg,NEG-C004120,CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O,test,8,1,1,541133 +neg,NEG-C004123,CCCCC[C@](C)(O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O,test,23,1,1,327576 +neg,NEG-C004125,CCCCCc1c(C)[nH]c(SCc2ccccc2Cl)nc1=O,test,5,1,1,525238 +neg,NEG-C004127,CCCCCc1cc(O)cc(O)c1C(=O)O,test,8,1,1,450537 +neg,NEG-C004129,CCCCCc1cc2cc(O)cc(Oc3c(O)cc(O)c(C(=O)O)c3CCCCC)c2c(=O)o1,test,8,1,1,387700 +neg,NEG-C004132,CCCCCn1c(=O)[nH]c(=O)c2[nH]c(Cl)nc21,test,8,1,1,3109 +neg,NEG-C004142,CCCCN(c1ccccc1C(=O)O)S(=O)(=O)c1cccc2cccnc12,test,8,1,1,538485 +neg,NEG-C004145,CCCCN1C(=O)NC(NC(=O)c2cccc(Cl)c2)(C(F)(F)F)C1=O,test,8,1,1,89143 +neg,NEG-C004146,CCCCN1C(=O)c2ccccc2C(C(=O)NCCc2c[nH]c3ccccc23)C12CCCC2,test,5,1,1,399558 +neg,NEG-C004149,CCCCN1CNc2c(C(=O)OCC)sc3nc(SC)nc1c23,test,5,1,1,106557 +neg,NEG-C004153,CCCCNC(=O)Cc1c(C)nc2nc(-c3ccccc3)nn2c1C,test,6,1,1,262816 +neg,NEG-C004157,CCCCNC(=O)NS(=O)(=O)c1ccc(C(=O)OC(C)C)o1,test,16,1,1,51309 +neg,NEG-C004163,CCCCNC(=S)NNC(=O)c1c(Cl)c(C)nn1C,test,8,1,1,18395 +neg,NEG-C004171,CCCCNc1ncc(C(=O)NCc2ccc(-n3ccnc3)cc2)c(NC2CCC(O)CC2)n1,test,8,1,1,381554 +neg,NEG-C004174,CCCCOC(=O)Nc1ccc(S(=O)(=O)Nn2cnnc2)cc1,test,13,1,1,452151 +neg,NEG-C004175,CCCCOC(=O)c1ccc(N2C(=O)C3CCC(C)CC3C2=O)cc1,test,4,1,1,296067 +neg,NEG-C004177,CCCCOC(=O)c1ccc(NC(=O)CNC(=O)c2cn(C)nc2OC)cc1,test,5,1,1,265768 +neg,NEG-C004188,CCCCOc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1,test,5,1,1,180195 +neg,NEG-C004198,CCCCOc1ccc(NC(=O)N2CC3CC2C(=O)O3)cc1,test,5,1,1,142856 +neg,NEG-C004202,CCCCOc1ccc(NC(=O)NCC2CCN(C)CC2)cc1,test,3,1,1,237291 +neg,NEG-C004214,CCCCOc1nc(N)c2c(n1)N(Cc1cccc(CN3CCCC3)c1)CC(=O)N2,test,5,1,1,491134 +neg,NEG-C004215,CCCCP(=O)(O)CCCN,test,3,1,1,432209 +neg,NEG-C004216,CCCCS(=N)(=O)CCC(N)C(=O)O,test,8,1,1,436519 +neg,NEG-C004219,CCCCS(=O)(=O)N1CCCCC1CNS(C)(=O)=O,test,8,1,1,19394 +neg,NEG-C004226,CCCCSc1nc(=O)c(I)c(C)[nH]1,test,17,1,1,559152 +neg,NEG-C004229,CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@H](C[C@@H](C)C[C@H](O)CCCCCC[C@H](O)[C@H](C)N)OC(=O)CC(CC(=O)O)C(=O)O,test,5,1,1,414758 +neg,NEG-C004261,CCCCc1ccc(NS(=O)(=O)c2cn(C)nc2C)cc1,test,4,1,1,108436 +neg,NEG-C004266,CCCCc1nc(Cl)c(C(=O)OC)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)s1,test,8,1,1,486669 +neg,NEG-C004277,CCCCn1ccc(N2CCC(c3ccccc3)CC2)c(Cl)c1=O,test,5,1,1,294312 +neg,NEG-C004283,CCCCn1nnnc1NCc1ccc(OC)c(OC)c1OC,test,4,1,1,113000 +neg,NEG-C004285,CCCN(C(=O)c1cc(Cl)c[nH]1)C1CC(=O)N(C)C1=O,test,5,1,1,44901 +neg,NEG-C004291,CCCN(CC(=O)O)C(=O)c1cnc2n1CCOC2,test,5,1,1,30497 +neg,NEG-C004295,CCCN(CC(C)(C)O)C(=O)Nc1ccn2cc(C)nc2c1,test,8,1,1,152710 +neg,NEG-C004300,CCCN(CCC)C(=O)c1ccc(NC(=O)c2ccncc2)cc1,test,7,1,1,480402 +neg,NEG-C004302,CCCN(CCC)C(=O)c1cnn(-c2ccccc2)c1NC(=O)c1cccc(F)c1,test,5,1,1,354614 +neg,NEG-C004303,CCCN(CCC)S(=O)(=O)c1cc(-c2c(C)nn3c2NC(=O)CCC3=O)ccc1OC,test,8,1,1,324377 +neg,NEG-C004305,CCCN(Cc1c(F)cccc1Cl)C(=O)c1cc(C(=O)O)[nH]n1,test,8,1,1,89191 +neg,NEG-C004312,CCCN1C(=O)COc2ccc(-c3noc(-c4cccc(NC(=O)c5ccco5)c4)n3)cc21,test,4,1,1,362543 +neg,NEG-C004313,CCCN1C(=O)c2c(C(=O)NCc3ccc(OC(C)C)cc3)ncn2CC1(C)C(=O)NC1CCCC1,test,5,1,1,396184 +neg,NEG-C004322,CCCN1CCc2[nH]c(SCc3nc(-c4cccc(Cl)c4)oc3C)nc(=O)c2C1,test,6,1,1,315109 +neg,NEG-C004323,CCCN1Cc2cccc(NS(=O)(=O)c3ccccc3OC(F)F)c2C1,test,5,1,1,216408 +neg,NEG-C004346,CCCNc1nc(SCCC)nc2c1cnn2CCN,test,4,1,1,53246 +neg,NEG-C004359,CCCOc1ccc(C(=O)NC(=S)Nc2cccnc2Cl)cc1,test,2,1,1,125655 +neg,NEG-C004378,CCCOc1ccccc1-c1nc2[nH][nH]nc-2c(=O)n1,test,4,1,1,40641 +neg,NEG-C004379,CCCOc1ccccc1NC(=O)[C@H]1C[C@@H](C)[C@H](C(=O)O)O1,test,8,1,1,147545 +neg,NEG-C004381,CCCOc1cn(-c2ccc(F)cc2)nc1C(=O)Nc1nccs1,test,5,1,1,123695 +neg,NEG-C004385,CCCS(=O)(=O)N1CCCC(c2nc(C(=O)O)c(C)[nH]2)C1,test,8,1,1,52128 +neg,NEG-C004388,CCCS(=O)(=O)N1CCCc2cc(NC(=O)NCc3ccc(Cl)cc3)ccc21,test,5,1,1,291650 +neg,NEG-C004389,CCCS(=O)(=O)N1CCCc2cc(NC(=O)Nc3ccccc3OCC)ccc21,test,8,1,1,323194 +neg,NEG-C004392,CCCS(=O)(=O)N1CCCc2cc(NS(=O)(=O)Cc3ccccc3Cl)ccc21,test,8,1,1,261284 +neg,NEG-C004399,CCCS(=O)(=O)NCC1CC(=O)N(Cc2ccccc2)C1,test,5,1,1,110406 +neg,NEG-C004400,CCCS(=O)(=O)NCCNc1ccc(-n2cccn2)nn1,test,8,1,1,31834 +neg,NEG-C004406,CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2c(C)cccn2c1C(=O)N/N=C/c1ccccc1,test,5,1,1,547664 +neg,NEG-C004409,CCCS(=O)(=O)c1nc2ccc(NS(=O)(=O)Cc3cc(C)ccc3C)cc2s1,test,8,1,1,534847 +neg,NEG-C004419,CCCSc1ncc(Br)c(C(=O)NC(CCSC)C(=O)Nc2ccc(C)cc2)n1,test,8,1,1,540059 +neg,NEG-C004431,CCCSc1ncc(Cl)c(C(=O)NC(Cc2ccccc2)C(=O)Nc2ccc(OC)cc2)n1,test,5,1,1,366236 +neg,NEG-C004441,CCC[C@H](NC(=O)/C(C#N)=C/c1cccc(Br)n1)c1ccccc1,test,5,1,1,244628 +neg,NEG-C004445,CCC[C@H](Oc1cc(C)c(-n2cc(C(F)(F)F)cn2)c(C)c1)c1ccc(C(=O)NCCC(=O)O)cc1,test,8,1,1,386146 +neg,NEG-C004460,CCCc1cc(=O)nc(-n2nc(C)cc2NC(=O)c2ccccc2Br)[nH]1,test,5,1,1,472532 +neg,NEG-C004479,CCCc1cc(=O)oc2cc(OC(C)C(=O)N[C@@H](Cc3ccccc3)C(=O)O)ccc12,test,6,1,1,549041 +neg,NEG-C004481,CCCc1cc(C(=O)N/N=C(\C)c2ccc(NS(C)(=O)=O)cc2)cs1,test,5,1,1,183870 +neg,NEG-C004491,CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccc(N3CCN(C)CC3)nc2)nc2c1cnn2C(C)C,test,8,1,1,406700 +neg,NEG-C004510,CCCc1nc(C)c(C(=O)NS(=O)(=O)N2CCc3ccccc32)s1,test,8,1,1,139013 +neg,NEG-C004528,CCCc1nnsc1C(=O)NC1CCC(Oc2ccccn2)CC1,test,5,1,1,188223 +neg,NEG-C004530,CCCc1nnsc1C(=O)NCC(OC)c1ccccc1Cl,test,5,1,1,98355 +neg,NEG-C004535,CCCc1nnsc1C(=O)NCCc1nc(C2CC2)cc(C(F)(F)F)n1,test,5,1,1,462512 +neg,NEG-C004537,CCCc1nsc(N(C)Cc2cc(C(C)(C)C)n[nH]2)n1,test,5,1,1,78896 +neg,NEG-C004539,CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(C#N)cc4)cc3)nc2n(CCC)c1=O,test,5,1,1,550974 +neg,NEG-C004541,CCCn1c(=O)c2[nH]c(C34CCC(CCC(=O)O)(CC3)CC4)nc2n(CCC)c1=O,test,6,1,1,491249 +neg,NEG-C004552,CCCn1cc(S(=O)(=O)CC(=O)Nc2ccc(OC)cc2OC)c2ccccc21,test,8,1,1,318008 +neg,NEG-C004563,CCCn1nnnc1NC(=O)COc1ccc(Cl)cc1C,test,8,1,1,44911 +neg,NEG-C004569,CCN(C(=O)CO)[C@H]1CN(C(=Nc2cccc(OC(F)F)c2)NC#N)N=C1c1ccc(Cl)c(Cl)c1,test,6,1,1,331025 +neg,NEG-C004571,CCN(C(=O)c1c(O)c2c(Cl)cccc2n(C)c1=O)c1ccccc1,test,10,1,1,242806 +neg,NEG-C004573,CCN(C(=O)c1cc(OC)c(OC)c(OC)c1)C(c1ccc(OC)cc1)c1c[nH]c2ccccc12,test,5,1,1,398808 +neg,NEG-C004575,CCN(C(=O)c1cccc(NC(=O)c2ccccc2C(=O)O)c1)c1ccccc1,test,8,1,1,349203 +neg,NEG-C004577,CCN(C(=S)NC(=O)Cc1cccc2ccccc12)c1ccccc1,test,5,1,1,308856 +neg,NEG-C004581,CCN(C)S(=O)(=O)c1csc(C(=O)O)c1,test,10,1,1,558266 +neg,NEG-C004582,CCN(C1CCCCC1)S(=O)(=O)c1cc(C(=O)OC)n[nH]1,test,8,1,1,52136 +neg,NEG-C004584,CCN(CC(=O)Nc1ccc(F)c(C(N)=O)c1)c1ccccc1,test,5,1,1,170917 +neg,NEG-C004598,CCN(CC)C(=O)N1CCc2nc3cc(-c4ccccc4)[nH]n3c(=O)c2C1,test,5,1,1,290549 +neg,NEG-C004602,CCN(CC)C(=O)c1ccc(S(=O)(=O)Nc2cc(F)cc(N3CCOCC3)c2)cc1,test,4,1,1,321447 +neg,NEG-C004603,CCN(CC)C(=O)c1cccc(NC(=S)NC(=O)C2CC2)c1,test,5,1,1,520036 +neg,NEG-C004607,CCN(CC)CCC(=O)N1N=C(c2c(-c3ccccc3)c3cc(Br)ccc3[nH]c2=O)CC1c1ccc(Br)cc1,test,5,1,1,408560 +neg,NEG-C004619,CCN(CC)CCOc1ccc(Nc2nc(-c3ccccc3NC(=O)CCN3CCN(C)CC3)nc3ccccc23)cc1,test,5,1,1,414168 +neg,NEG-C004642,CCN(CCC(=O)O)S(=O)(=O)c1cn(C)cn1,test,5,1,1,442710 +neg,NEG-C004645,CCN(CCCS(=O)(=O)O)c1cccc(OC)c1,test,5,1,1,32436 +neg,NEG-C004650,CCN(CCO)c1cc(C(C)(C)C)nc(C(=O)O)n1,test,6,1,1,52011 +neg,NEG-C004659,CCN(Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1)C(=O)NCCN1CCc2sccc2C1,test,5,1,1,359010 +neg,NEG-C004664,CCN(c1cccc(O)c1)S(=O)(=O)c1csnc1OC,test,8,1,1,450093 +neg,NEG-C004673,CCN1C(=O)CCC1CC(=O)O,test,4,1,1,501662 +neg,NEG-C004674,CCN1C(=O)CC[C@H](C(=O)O)[C@H]1c1ccnn1C,test,8,1,1,30395 +neg,NEG-C004676,CCN1C(=O)CCc2cc(NC(=O)CCCc3ccccc3)ccc21,test,8,1,1,317479 +neg,NEG-C004683,CCN1C(=O)COc2ccc(-c3nc(NC(=O)CCc4ccccc4)sc3C)cc21,test,5,1,1,352362 +neg,NEG-C004687,CCN1C(=O)C[C@H](C(=O)O)[C@H]1c1nccn1C,test,8,1,1,16381 +neg,NEG-C004712,CCN1CC(C(=O)O)CC1=O,test,4,1,1,431454 +neg,NEG-C004727,CCN1CCN(C(CNS(=O)(=O)c2ccc(Br)cc2)c2cccnc2)CC1,test,2,1,1,266456 +neg,NEG-C004731,CCN1CCN(Cc2ccc(C(=O)O)cc2C(F)(F)F)CC1,test,8,1,1,102237 +neg,NEG-C004734,CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(Oc4ccnc5[nH]ccc45)c3)cc2C(F)(F)F)CC1,test,5,1,1,402457 +neg,NEG-C004739,CCN1CCN(c2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cn2)C1=O,test,6,1,1,528656 +neg,NEG-C004740,CCN1CCN(c2nc3ccccc3nc2C(C#N)S(=O)(=O)c2cc(C)ccc2C)CC1,test,8,1,1,368263 +neg,NEG-C004758,CCNC(=O)C(Cc1ccccc1)NC(=O)c1ccccc1,test,8,1,1,217007 +neg,NEG-C004764,CCNC(=O)CCCC(=O)N1CCCC(c2nc3ccc(C)cc3[nH]2)C1,test,6,1,1,299186 +neg,NEG-C004767,CCNC(=O)CN1CCN(S(=O)(=O)c2cc(C(=O)O)sc2C)CC1,test,8,1,1,77085 +neg,NEG-C004775,CCNC(=O)N1CCN(C(=O)c2cncc(O)c2)CC1,test,5,1,1,49377 +neg,NEG-C004779,CCNC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2c(-c3ccccc3)nc(OC)c2C=O)cc1,test,16,1,1,402835 +neg,NEG-C004784,CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCc4ccc(CCC(=O)O)cc4)nc32)[C@H](O)[C@@H]1O,test,5,1,1,359096 +neg,NEG-C004788,CCNC(=O)c1ccc(C)c(NC(=O)c2cccc(F)c2F)c1,test,8,1,1,163754 +neg,NEG-C004793,CCNC(=O)c1nc(C(=O)NCc2ccc(F)c(Cl)c2)cs1,test,8,1,1,58774 +neg,NEG-C004816,CCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21,test,13,1,1,33029 +neg,NEG-C004824,CCNc1nc(Nc2cc(F)c(C(=O)N3CCOCC3)cc2OC)ncc1C(F)(F)F,test,6,1,1,255169 +neg,NEG-C004826,CCOC(=O)/C=C/C(=O)N(CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OCc1ccccc1,test,7,1,1,344743 +neg,NEG-C004844,CCOC(=O)C1=C(C)NC(=S)NC1c1ccc2ccccc2c1,test,4,1,1,209957 +neg,NEG-C004862,CCOC(=O)C1=CN(CC(=O)N2CCN(c3ccc(F)cc3)CC2)S(=O)(=O)N=C1C,test,8,1,1,261625 +neg,NEG-C004880,CCOC(=O)CCC(=O)Nc1ccc(-c2nnc(N(C)c3ccccc3)s2)cc1,test,5,1,1,313836 +neg,NEG-C004886,CCOC(=O)CCc1c(C)[nH]n(-c2nc3ccccc3[nH]2)c1=O,test,8,1,1,135809 +neg,NEG-C004915,CCOC(=O)N1CCN(C(=O)Nc2cccc(Cl)c2)CC1,test,8,1,1,70908 +neg,NEG-C004920,CCOC(=O)N1CSCC1C(=O)O,test,5,1,1,431702 +neg,NEG-C004925,CCOC(=O)NS(=O)(=O)c1cnccc1NC1CCCCC1,test,8,1,1,455340 +neg,NEG-C004936,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O,test,13,1,1,299027 +neg,NEG-C004945,CCOC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1,test,5,1,1,472764 +neg,NEG-C004968,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCCC(C(=O)NCc3ccco3)C2)c1C,test,8,1,1,543503 +neg,NEG-C004971,CCOC(=O)c1c(C)[nH]c(CCC(=O)NCCc2c[nH]c3ccc(OC)cc23)c1C,test,5,1,1,358833 +neg,NEG-C004973,CCOC(=O)c1c(C)nc2sc3c(=O)nn[nH]c3c2c1-c1ccc(Cl)cc1,test,8,1,1,198879 +neg,NEG-C004974,CCOC(=O)c1c(CC(C)C)csc1NC(=O)c1cccc(N2C(=O)CCC2=O)c1,test,4,1,1,490360 +neg,NEG-C004979,CCOC(=O)c1c(NC(=O)Nc2ccccc2C)sc(C)c1C,test,5,1,1,180216 +neg,NEG-C004987,CCOC(=O)c1c(Nc2ccccc2C(F)(F)F)sc(C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1N,test,8,1,1,485329 +neg,NEG-C004999,CCOC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccccc3)CC2)nc1C,test,8,1,1,547379 +neg,NEG-C005003,CCOC(=O)c1cc(O)c(O)c(O)c1,test,5,1,1,439851 +neg,NEG-C005010,CCOC(=O)c1ccc(-c2ccc(CNc3nn[nH]n3)o2)cc1,test,8,1,1,513010 +neg,NEG-C005030,CCOC(=O)c1ccc(NS(=O)(=O)N2CCOCC2)cc1,test,8,1,1,49107 +neg,NEG-C005034,CCOC(=O)c1cccc(NC(=O)CCCCCCCSc2nnc(Cc3nn(C)c(=O)c4ccccc34)n2C)c1,test,5,1,1,553831 +neg,NEG-C005040,CCOC(=O)c1cccc(NC(=O)c2cnc(-c3ccccc3)nc2-c2ccncc2)c1,test,8,1,1,373773 +neg,NEG-C005044,CCOC(=O)c1cccc(S(=O)(=O)N2CCCC(NS(C)(=O)=O)C2)c1,test,8,1,1,110832 +neg,NEG-C005063,CCOC(=O)c1cnn2ccc(NC(=O)c3cc(C)cs3)cc12,test,8,1,1,516378 +neg,NEG-C005080,CCOC(=O)c1sc(C)c(C(N)=O)c1NC1=NCCCCC1,test,5,1,1,108742 +neg,NEG-C005081,CCOC(=O)c1sc(C)c2c(=O)n(CC(=O)Nc3ccc(C)cc3)c(C)nc12,test,7,1,1,482878 +neg,NEG-C005086,CCOC(=O)c1sc(NC(=O)CSc2ccccc2)cc1C,test,8,1,1,132681 +neg,NEG-C005093,CCOC(=O)c1sc(NC(=O)c2ccc(N(C)C)cc2)nc1C,test,4,1,1,138767 +neg,NEG-C005097,CCOC(=O)c1sc2nc(CN3CCc4cc(OC)c(OC)cc4C3C)[nH]c(=O)c2c1C,test,6,1,1,356975 +neg,NEG-C005102,CCOC(=O)c1scc(-c2ccccc2)c1S(=O)(=O)Nc1ccccc1F,test,5,1,1,241463 +neg,NEG-C005108,CCOC1CC2(C1)CC2NC(=O)c1cccc(C(=O)O)c1,test,8,1,1,140869 +neg,NEG-C005128,CCOCc1nnc(NC(=O)c2cccc(NC(=O)c3ccccc3)c2)s1,test,8,1,1,478603 +neg,NEG-C005151,CCOc1cc(=O)[nH]cc1-c1ccc(CC(=O)Nc2cc(C(C)(C)C(F)(F)F)on2)c(F)c1,test,5,1,1,332613 +neg,NEG-C005154,CCOc1cc(C(=O)Nc2ccc(N3CCCS3(=O)=O)cc2)cc(OCC)c1OCC,test,8,1,1,343220 +neg,NEG-C005157,CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC,test,8,1,1,106825 +neg,NEG-C005163,CCOc1cc(C2C3=C(CCCC3=O)Nc3nc(SCC)nn32)ccc1O,test,5,1,1,260331 +neg,NEG-C005164,CCOc1cc(C2N=C(N)Nc3nc4ccccc4n32)ccc1O,test,8,1,1,168868 +neg,NEG-C005167,CCOc1cc(CN2CC3(CC(N4CCC(C(=O)O)CC4)=NO3)C2)cc(OCC)c1-c1ccc(F)cc1,test,6,1,1,399709 +neg,NEG-C005171,CCOc1cc(CNc2nnnn2C)ccc1OCc1ccccc1,test,6,1,1,474938 +neg,NEG-C005174,CCOc1cc(NC(C)=O)ccc1C(=O)OC,test,8,1,1,450323 +neg,NEG-C005179,CCOc1cc([C@@H](CS(C)(=O)=O)N2C(=O)c3cccc(NC(C)=O)c3C2=O)ccc1OC,test,13,1,1,337708 +neg,NEG-C005181,CCOc1cc2c(C(=O)O)cc3ccc(OC)c(OCC)c3c2cc1OC,test,8,1,1,314798 +neg,NEG-C005183,CCOc1cc2c(cc1CNC(=O)c1cccc(C(=O)O)n1)OC(C)C2,test,8,1,1,253310 +neg,NEG-C005184,CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C,test,8,1,1,364262 +neg,NEG-C005185,CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C,test,7,1,1,497978 +neg,NEG-C005186,CCOc1ccc(-c2[nH]nc3nc(-c4cccc(OC)c4)cc(C(=O)O)c23)cc1,test,8,1,1,330606 +neg,NEG-C005194,CCOc1ccc(-c2cccc(NS(=O)(=O)c3ccc(OC(F)(F)F)cc3)c2)nn1,test,8,1,1,241264 +neg,NEG-C005202,CCOc1ccc(-n2c([C@@H](C)N(Cc3cccnc3)C(=O)Cc3ccc(OC(F)(F)F)cc3)nc3ncccc3c2=O)cc1,test,5,1,1,410176 +neg,NEG-C005204,CCOc1ccc(C(=O)CCC(=O)Nc2cccc3ccccc23)cc1,test,5,1,1,333169 +neg,NEG-C005212,CCOc1ccc(C(=O)Nc2ccc(Oc3ccc(C)nn3)cc2)cc1,test,5,1,1,280275 +neg,NEG-C005213,CCOc1ccc(C(=O)Nc2ccc3c(c2)CC(=O)N3)cc1OCC,test,5,1,1,253003 +neg,NEG-C005215,CCOc1ccc(C(=O)Nc2cccc(-c3cnc4n3CCC4)c2)cc1,test,2,1,1,311039 +neg,NEG-C005217,CCOc1ccc(C(=O)Nc2ncc([N+](=O)[O-])s2)cc1,test,8,1,1,22737 +neg,NEG-C005221,CCOc1ccc(C(C)=O)cc1Cc1c(O)nc(SCc2cc(C(C)=O)ccc2OC)[nH]c1=O,test,5,1,1,494954 +neg,NEG-C005227,CCOc1ccc(C(CNC(=O)c2ccccc2)c2c[nH]c3ccccc23)cc1OC,test,5,1,1,385088 +neg,NEG-C005238,CCOc1ccc(CC(=O)N2CCC3(CC2)Nc2cccnc2N=C3NC2CCCC2)cc1,test,4,1,1,388564 +neg,NEG-C005245,CCOc1ccc(CC(=O)Nc2ccc3c(c2)CCCN3C(=O)C2CC2)cc1,test,5,1,1,355829 +neg,NEG-C005258,CCOc1ccc(C[C@H]2NC(=O)CCSSC[C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)C([C@@H](C)O)NC(=O)[C@H]([C@@H](C)CC)NC2=O)cc1,test,4,1,1,421950 +neg,NEG-C005275,CCOc1ccc(NC(=O)CC(C(=O)O)N2CCCCC2)cc1,test,8,1,1,192943 +neg,NEG-C005288,CCOc1ccc(NC(=O)N2C3CCC2CC(n2cc(C(C)(C)C)nn2)C3)cc1,test,8,1,1,345847 +neg,NEG-C005292,CCOc1ccc(NC(=O)NCC2(O)CCCc3occc32)cc1,test,5,1,1,224816 +neg,NEG-C005308,CCOc1ccc(S(=O)(=O)N(C)Cc2ccccc2)cc1C(=O)O,test,8,1,1,178135 +neg,NEG-C005311,CCOc1ccc(S(=O)(=O)NC(C)Cc2ccoc2)cc1F,test,5,1,1,98938 +neg,NEG-C005316,CCOc1ccc(S(=O)(=O)NCC(O)c2cccn2C)cc1C,test,5,1,1,464024 +neg,NEG-C005317,CCOc1ccc(S(=O)(=O)NCC(c2cccs2)S(=O)(=O)c2ccc(Cl)cc2)cc1,test,5,1,1,281604 +neg,NEG-C005324,CCOc1ccc(S(=O)(=O)Nc2ccc(-c3cn4ccc(C)nc4n3)cc2)c(OCC)c1,test,8,1,1,353904 +neg,NEG-C005332,CCOc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCCc2c[nH]c3ccccc23)cc1,test,5,1,1,341042 +neg,NEG-C005344,CCOc1ccc2ccccc2c1C1NC(=S)NC(C)=C1C(N)=O,test,5,1,1,213454 +neg,NEG-C005347,CCOc1ccc2nc(NC(=O)c3ccnn3C)sc2c1,test,7,1,1,61916 +neg,NEG-C005352,CCOc1ccc2nc(Sc3ncccc3C(=O)O)sc2c1,test,5,1,1,84102 +neg,NEG-C005357,CCOc1cccc(/C=N/NC(=O)COc2ccc3ccccc3c2)c1,test,5,1,1,308582 +neg,NEG-C005360,CCOc1cccc(CNC(=O)CCc2nnc3c4cc(-c5ccccc5)nn4ccn23)c1,test,5,1,1,376073 +neg,NEG-C005368,CCOc1cccc(OCCN(C)C)c1C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1,test,8,1,1,539136 +neg,NEG-C005373,CCOc1cccc2[nH]cc(CC(=O)NCC3(c4ccccn4)CCC3)c12,test,8,1,1,339315 +neg,NEG-C005389,CCOc1ccccc1C(=O)NCC(c1ccc(OC)cc1)c1c[nH]c2ccccc12,test,5,1,1,385053 +neg,NEG-C005390,CCOc1ccccc1C(=O)NCC(c1ccccc1)c1c[nH]c2ccccc12,test,5,1,1,375456 +neg,NEG-C005401,CCOc1ccccc1NC(=O)CN1CCC(NC(=O)c2ccoc2C)CC1,test,5,1,1,323081 +neg,NEG-C005404,CCOc1ccccc1NC(=O)N1CCN(Cc2nnnn2-c2ccc(F)c(F)c2)CC1,test,2,1,1,315220 +neg,NEG-C005435,CCOc1ncc(C)c2c1[C@H](c1ccc(C#N)cc1OC)C(C(N)=O)=C(C)N2,test,8,1,1,313794 +neg,NEG-C005436,CCOc1ncc(NC(=O)Nc2ccccc2C)c(OCC)n1,test,5,1,1,143718 +neg,NEG-C005449,CCS(=O)(=O)N1CCC(C(=O)O)CC1,test,8,1,1,436294 +neg,NEG-C005459,CCS(=O)(=O)N1CCN(C(C(=O)O)c2ccccc2)CC1,test,5,1,1,75436 +neg,NEG-C005461,CCS(=O)(=O)N1CCc2ccc(NS(=O)(=O)Cc3ccc(Cl)cc3)cc2C1,test,8,1,1,474538 +neg,NEG-C005465,CCS(=O)(=O)NC1CCN(C(=O)c2ccc(F)cc2)C1,test,8,1,1,46747 +neg,NEG-C005466,CCS(=O)(=O)NC1CCN(c2ncnc3nc[nH]c23)CC1,test,8,1,1,31784 +neg,NEG-C005469,CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3[nH]ccc23)c1,test,8,1,1,330103 +neg,NEG-C005473,CCS(=O)(=O)c1cc(F)ccc1NC(=O)NC1CCCn2nc(C)nc21,test,5,1,1,142065 +neg,NEG-C005475,CCS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3ccccc3Br)cc2)nn1,test,5,1,1,240806 +neg,NEG-C005477,CCS(=O)(=O)c1ccc(CC(=O)NC2(C(=O)O)CCCCC2)cc1,test,8,1,1,192029 +neg,NEG-C005481,CCS(=O)(=O)c1cccc(-c2cc(C(=O)NC3CCN(C)CC3)c(C)c3[nH]c4ncc(C)cc4c23)c1,test,5,1,1,399208 +neg,NEG-C005487,CCSC1CCCC(NC(=O)c2cncnc2)C1,test,8,1,1,50441 +neg,NEG-C005489,CCSc1ccc(C(=O)N2CC(=O)Nc3ccccc32)cc1,test,5,1,1,164524 +neg,NEG-C005497,CCSc1ncc(Cl)c(C(=O)NC(CC(C)C)C(=O)Nc2ccc(Br)cc2)n1,test,5,1,1,257871 +neg,NEG-C005501,CCSc1ncc(Cl)c(C(=O)NC(Cc2ccccc2)C(=O)Nc2ccc(OC)cc2)n1,test,5,1,1,351914 +neg,NEG-C005504,CCSc1nnc(NC(=O)C2CC2c2ccccc2)s1,test,16,1,1,454196 +neg,NEG-C005510,CCSc1nnc(NC(=O)c2cncc(Br)c2)s1,test,8,1,1,8773 +neg,NEG-C005516,CC[C@@H](C)[C@@H](CO)NC(=O)c1cc(-c2ccccn2)n[nH]1,test,5,1,1,459722 +neg,NEG-C005520,CC[C@@H](C)[C@H](NC(=O)CCc1nc(-c2cccc3[nH]ccc23)no1)C(=O)O,test,8,1,1,260456 +neg,NEG-C005551,CC[C@@]12C=C(C(=O)O)n3c4c(c5ccccc53)CCN(CCC1)[C@H]42,test,5,1,1,286816 +neg,NEG-C005557,CC[C@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@H]21,test,16,1,1,361113 +neg,NEG-C005563,CC[C@H](C)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)[C@@H](C)CC,test,5,1,1,197808 +neg,NEG-C005569,CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)O,test,4,1,1,422149 +neg,NEG-C005574,CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C(=O)N1CCC2(C=Cc3ccccc32)CC1,test,5,1,1,411218 +neg,NEG-C005583,CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)[C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)O,test,5,1,1,418612 +neg,NEG-C005588,CC[C@H](C)n1cc(C)c2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(-c3ccc(N4CCNCC4)nc3)cc21,test,5,1,1,409162 +neg,NEG-C005604,CC[C@H]1[C@@H](O)[C@@H]2[C@H](C[C@H](O)[C@]3(C)[C@@H]([C@H](C)C[C@H](C)C(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12,test,5,1,1,397296 +neg,NEG-C005606,CC[C@]12CN3CC[C@H]1C[C@H]3[C@H](c1ccnc3ccc(O)cc13)O2,test,5,1,1,258818 +neg,NEG-C005611,CCc1[nH]nc(NC(=O)c2cc(C(C)(C)C)nn2C)c1C,test,8,1,1,112831 +neg,NEG-C005620,CCc1c(C(=O)N(CC)CC(=O)Nc2c(F)cccc2F)nnn1Cc1ccc(F)cc1,test,5,1,1,333637 +neg,NEG-C005622,CCc1c(C(=O)N/N=C/c2cn[nH]c2-c2ccc(F)cc2)csc1C,test,8,1,1,528680 +neg,NEG-C005633,CCc1c(C(=O)NNC(=S)Nc2ccccc2C)csc1C,test,5,1,1,463026 +neg,NEG-C005654,CCc1c[nH]c(=O)c(C(=O)O)c1,test,8,1,1,438955 +neg,NEG-C005665,CCc1cc(=O)oc2c(C)c(OC(C)C(=O)N[C@@H](CC(C)C)C(=O)O)ccc12,test,5,1,1,323787 +neg,NEG-C005669,CCc1cc(=O)oc2cc(OC(C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)ccc12,test,5,1,1,297110 +neg,NEG-C005677,CCc1cc(C(=O)N2CCN(C(=O)c3ccccc3)CC2)cc(=O)[nH]1,test,5,1,1,256223 +neg,NEG-C005683,CCc1cc(C(=O)Nc2ccc(Cl)cc2O)cc(=O)[nH]1,test,8,1,1,58852 +neg,NEG-C005699,CCc1cc(NC(=O)C2(C)CCC(=O)NC2)ccc1C,test,5,1,1,463836 +neg,NEG-C005702,CCc1cc(NC(=O)NC(C)c2nc(C(C)(C)C)cs2)n(C)n1,test,8,1,1,153881 +neg,NEG-C005717,CCc1cc2c(NCCn3cc(C(=O)O)nn3)ncnc2s1,test,5,1,1,42541 +neg,NEG-C005727,CCc1ccc(-c2cc(C(=O)Nn3cnnc3)c3ccccc3n2)cc1,test,8,1,1,481638 +neg,NEG-C005731,CCc1ccc(/C(C)=N/NS(=O)(=O)c2ccc(OC)cc2)s1,test,5,1,1,99454 +neg,NEG-C005742,CCc1ccc(C(=O)Nc2cc(CN3CCN(C)CC3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2ccnn2c1,test,6,1,1,405598 +neg,NEG-C005746,CCc1ccc(C(C)NS(=O)(=O)c2cc3c(s2)CCN(C(=O)C2CCC2)C3)cc1,test,8,1,1,490797 +neg,NEG-C005748,CCc1ccc(CC)c(S(=O)(=O)NC(CC(=O)O)c2ccccc2)c1,test,8,1,1,263498 +neg,NEG-C005752,CCc1ccc(N2C(=O)CC(N(CCc3ccc(OC)cc3)C(=O)c3ccc(Cl)cc3)C2=O)cc1,test,5,1,1,398192 +neg,NEG-C005775,CCc1ccc(OC)c(S(=O)(=O)Nc2ccc(C(=O)c3cccs3)cc2)c1,test,8,1,1,538111 +neg,NEG-C005791,CCc1cccc(C)c1NC(=O)CC(NCc1ccccc1)C(=O)O,test,8,1,1,483858 +neg,NEG-C005808,CCc1cccc2c(CC(=O)N3CCC4(CC3)NC(=O)C(CC)O4)c[nH]c12,test,8,1,1,322936 +neg,NEG-C005810,CCc1cccc2c1OCCC2NC(=O)C1(NC(C)=O)CCCCC1,test,5,1,1,298766 +neg,NEG-C005811,CCc1cccc2c1OCCC2NC(=O)N1CCNC(=O)C1,test,4,1,1,145373 +neg,NEG-C005835,CCc1ccccc1NS(=O)(=O)c1cc2n(c1)CCN(CC)C2=O,test,4,1,1,183702 +neg,NEG-C005836,CCc1ccccc1S(=O)(=O)N(CC(=O)O)Cc1cccnc1,test,8,1,1,135072 +neg,NEG-C005841,CCc1cn2c(n1)CC(C(=O)O)CC2,test,8,1,1,502884 +neg,NEG-C005846,CCc1cncnc1N1CCN(Cc2nc3ccc(C(F)(F)F)cc3[nH]2)CC1,test,8,1,1,479616 +neg,NEG-C005854,CCc1nc(-c2cc(S(=O)(=O)NCC(=O)NC3CCCc4ccccc43)c(C)s2)no1,test,8,1,1,542662 +neg,NEG-C005864,CCc1nc(C#N)c(N2CCN(c3cc(Nc4ccc(C)cc4)ncn3)CC2)o1,test,5,1,1,316225 +neg,NEG-C005866,CCc1nc(C(C)NC(=O)c2ccc3c(c2)CCN3C(C)=O)n[nH]1,test,8,1,1,184509 +neg,NEG-C005868,CCc1nc(C)c(C(=O)N2CCC(C)(C(=O)O)C2)s1,test,8,1,1,48914 +neg,NEG-C005870,CCc1nc(C)c2c(C)c(C(=O)O)sc2n1,test,4,1,1,13110 +neg,NEG-C005880,CCc1nc(Nc2cnn(Cc3ccccn3)c2)c2ccsc2n1,test,8,1,1,165698 +neg,NEG-C005891,CCc1nc2ccccc2n1CC(=O)O,test,8,1,1,12973 +neg,NEG-C005904,CCc1ncncc1C(=O)NC1CCN(S(=O)(=O)CC)CC1,test,5,1,1,78282 +neg,NEG-C005909,CCc1nn(C)c(CC)c1CNC(=O)N1CCC(CS(N)(=O)=O)CC1,test,5,1,1,155250 +neg,NEG-C005915,CCc1nn(C)cc1CNc1ccc(Cl)c(C(=O)O)c1,test,3,1,1,65253 +neg,NEG-C005917,CCc1nn(C)cc1NC(=O)N1CCNC(=O)C1,test,5,1,1,18022 +neg,NEG-C005922,CCc1nn(C)cc1NS(=O)(=O)c1cc(C)c(F)cc1F,test,5,1,1,43030 +neg,NEG-C005923,CCc1nn2c(CNC(=O)c3ccc(C(F)(F)F)cc3)c(-c3ccccc3)nc2s1,test,8,1,1,304090 +neg,NEG-C005927,CCc1nn2c(nnc3c(=O)n(CCc4c[nH]c5ccccc45)ccc32)c1-c1ccc(F)cc1,test,2,1,1,383450 +neg,NEG-C005931,CCc1nnc(-c2ccc(=O)n(CC(=O)Nc3ccc(C)cc3)c2)o1,test,5,1,1,529318 +neg,NEG-C005932,CCc1nnc(-c2ccc(NC(=O)c3ccc(F)cc3)cc2)o1,test,8,1,1,159403 +neg,NEG-C005953,CCc1nnc2sc(-c3ccc(OC)c(NS(=O)(=O)c4ccccc4)c3)nn12,test,8,1,1,208039 +neg,NEG-C005955,CCc1nnsc1C(=O)NC(CC(=O)O)c1ccc(F)cc1,test,5,1,1,61294 +neg,NEG-C005957,CCc1noc(C)c1C(=O)O,test,5,1,1,434587 +neg,NEG-C005960,CCc1noc(NC(C)=O)c1-c1ccc(C)c(S(=O)(=O)Nc2c(C)cc(C)cc2C)c1,test,8,1,1,547617 +neg,NEG-C005972,CCc1onc(-c2ccccc2Cl)c1C(=O)O,test,5,1,1,21665 +neg,NEG-C005980,CCc1oncc1NS(=O)(=O)c1ccc(C(=O)O)c(Cl)c1,test,5,1,1,22352 +neg,NEG-C005986,CCn1c(-c2nonc2N)nc2cnc(Oc3cccc(NC(=O)c4ccc(OCCN5CCOCC5)cc4)c3)cc21,test,5,1,1,402565 +neg,NEG-C006002,CCn1c(C(=O)O)c[nH]c1=O,test,8,1,1,430735 +neg,NEG-C006004,CCn1c(CCCc2ccc(-c3ccc(NS(=O)(=O)c4ccccc4)cn3)cc2)nn(Cc2ccc(C(C)(C)C)cc2)c1=O,test,6,1,1,415034 +neg,NEG-C006009,CCn1c(CNc2cccc(Cl)c2)nnc1SCC(=O)NC(=O)NC,test,8,1,1,102145 +neg,NEG-C006013,CCn1c(NC(=O)CCC2CCOCC2)nc2cc(C#N)ccc21,test,8,1,1,225194 +neg,NEG-C006019,CCn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1C1CCCCC1,test,8,1,1,226686 +neg,NEG-C006032,CCn1cc(-c2ccc(Cl)cc2)cc1C(=O)NCc1cccnc1,test,7,1,1,244824 +neg,NEG-C006039,CCn1cc(C(=O)NC(C(=O)O)c2ccc(OC)cc2)cn1,test,5,1,1,96904 +neg,NEG-C006043,CCn1cc(C(=O)Nc2ccc(-n3ccnn3)cc2)cn1,test,8,1,1,453967 +neg,NEG-C006060,CCn1cc(NC(=O)N[C@@H](C)c2ccccc2)ccc1=O,test,5,1,1,137751 +neg,NEG-C006087,CCn1cnnc1C1CCN(C(=O)c2cc3c(Cl)c(Cl)ccc3[nH]2)CC1,test,6,1,1,473422 +neg,NEG-C006090,CCn1nc(C(=O)Nc2ccnc(S(C)(=O)=O)c2)cc1C1CC1,test,2,1,1,100836 +neg,NEG-C006093,CCn1nc(C)c(/C=N/NC(=O)Cc2ccc(Cl)cc2)c1C,test,5,1,1,136915 +neg,NEG-C006112,CCn1nc(C2CC2)cc1Nc1nc(C(=O)NCCCCNC(=O)COc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)nc2[nH]c3cc(-c4c(C)noc4C)c(OC)cc3c12,test,6,1,1,422118 +neg,NEG-C006119,CCn1ncc(/C=N/NC(=O)c2csc3ccccc23)c1C,test,5,1,1,128696 +neg,NEG-C006132,CCn1nccc1C(=O)Nc1ccc(Br)c(C)c1,test,8,1,1,40862 +neg,NEG-C006134,CCn1nccc1C(=O)O,test,5,1,1,430363 +neg,NEG-C006141,CCn1nnc(C)c1C(=O)O,test,8,1,1,430959 +neg,NEG-C006142,CCn1nnc(NC(=O)COc2ccc(Cl)cc2Cl)n1,test,5,1,1,11173 +neg,NEG-C006143,CCn1nnc2c(=O)n(CC(=O)NCc3ccc(F)cc3)cnc21,test,8,1,1,90289 +neg,NEG-C006148,CCn1nncc1C(=O)O,test,5,1,1,427698 +neg,NEG-C006155,CN(C(=O)C(Cl)Cl)c1ccc(O)cc1,test,10,1,1,446004 +neg,NEG-C006157,CN(C(=O)C1CCCN(C(=O)Nc2ccccc2)C1)c1cnn(C)c1,test,8,1,1,229162 +neg,NEG-C006158,CN(C(=O)CCC(F)(F)F)C1CS(=O)(=O)c2ccc(Cl)cc21,test,6,1,1,39385 +neg,NEG-C006167,CN(C(=O)[C@@H](NC(=S)N[C@H]1CCCC[C@@H]1N)C(C)(C)C)C(c1ccccc1)c1ccccc1,test,8,1,1,396316 +neg,NEG-C006190,CN(C)C(=O)Cc1ccc(NC(=O)C2CCCN2C(=O)c2ccccc2)cc1,test,5,1,1,339429 +neg,NEG-C006197,CN(C)C(=O)N1CCC(CNC(=O)c2cc3ccccc3[nH]2)CC1,test,8,1,1,476466 +neg,NEG-C006198,CN(C)C(=O)N1CCCC(C(=O)O)C1,test,3,1,1,559279 +neg,NEG-C006203,CN(C)C(=O)Nc1cccc(C(=O)O)c1,test,8,1,1,446814 +neg,NEG-C006213,CN(C)C(=O)c1ccc(S(=O)(=O)c2ccc(NC(=O)[C@@](C)(O)C(F)(F)F)c(Cl)c2)cc1,test,16,1,1,533186 +neg,NEG-C006217,CN(C)C(=O)c1cccc(S(=O)(=O)NC2CCCOCC2)c1,test,5,1,1,110588 +neg,NEG-C006233,CN(C)CC(=O)N1CCN(c2cccc3[nH]cnc23)CC1,test,8,1,1,108955 +neg,NEG-C006238,CN(C)CCCNC(=O)c1ccccc1-c1n[nH]c2c1CCCC2,test,4,1,1,268840 +neg,NEG-C006247,CN(C)CCOc1ccc(NC(=O)c2n[nH]c3c2CCCCC3)cc1,test,8,1,1,269101 +neg,NEG-C006249,CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2)cc1[N+](=O)[O-],test,4,1,1,420555 +neg,NEG-C006259,CN(C)S(=O)(=O)Nc1cccc(OC(=O)N2CCCCC2)c1,test,8,1,2,455330 +neg,NEG-C006268,CN(C)S(=O)(=O)c1ccc(C(=O)NCc2ccnc(-c3ccco3)c2)cc1,test,8,1,1,249669 +neg,NEG-C006283,CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12,test,18,1,2,337788 +neg,NEG-C006284,CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12,test,37,1,2,337880 +neg,NEG-C006291,CN(C)c1cc(CNCC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O,test,9,1,1,404126 +neg,NEG-C006297,CN(C)c1ccc(C(=O)NCCCCCCC(=O)NO)cc1,test,5,1,1,464922 +neg,NEG-C006300,CN(C)c1ccc(C2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)cc1Br,test,5,1,1,391856 +neg,NEG-C006309,CN(C)c1cccc(S(=O)(=O)NC(CC(=O)O)c2cccs2)c1,test,5,1,1,513907 +neg,NEG-C006312,CN(C)c1ccnc(CNC(=O)CNC(=O)c2ccccc2)n1,test,3,1,1,139992 +neg,NEG-C006322,CN(C)c1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1,test,4,1,1,559592 +neg,NEG-C006325,CN(C)c1ncc(NC(=O)Nc2cc(F)cc(F)c2)c(N(C)C)n1,test,8,1,1,458618 +neg,NEG-C006370,CN(CC1CCOC1)C(=O)Nc1cccc(C(N)=O)n1,test,5,1,1,49372 +neg,NEG-C006371,CN(CC1CCOCC1)S(=O)(=O)c1ccc(OCC(=O)O)cc1,test,5,1,1,109806 +neg,NEG-C006372,CN(CC1COc2ccccc2O1)C(C(=O)O)c1ccsc1,test,8,1,1,132758 +neg,NEG-C006373,CN(CCC#N)C(=O)C(=O)Nc1cc(C(F)(F)F)ccn1,test,8,1,1,22499 +neg,NEG-C006376,CN(CCC(=O)O)S(=O)(=O)c1cc(Cl)cc(C(N)=O)c1,test,5,1,1,447917 +neg,NEG-C006384,CN(CCNC(=O)c1cc(=O)[nH]c2ccccc12)c1ccccc1,test,5,1,1,249023 +neg,NEG-C006386,CN(CCNc1ccc2ncc(-c3ccc(C(N)=O)cc3)n2n1)C(=O)OC(C)(C)C,test,4,1,1,322332 +neg,NEG-C006392,CN(CC[C@H](N)CC(=O)N[C@H]1C=C[C@H](n2ccc(N)nc2=O)O[C@@H]1C(=O)O)C(=N)N,test,8,1,1,196168 +neg,NEG-C006399,CN(Cc1cc(-c2ccccc2)n[nH]1)C(=O)C1(O)CCCC1,test,5,1,1,182902 +neg,NEG-C006404,CN(Cc1ccc(C(=O)NC2CC2)cc1)C(=O)c1cccc(N2CCNC2=O)c1,test,4,1,1,338129 +neg,NEG-C006408,CN(Cc1ccc(F)cc1)C(=O)C1(C(=O)O)CC1,test,5,1,1,41802 +neg,NEG-C006422,CN(Cc1cccnc1)S(=O)(=O)c1ccc2c(c1)CCCC(=O)N2,test,4,1,1,175920 +neg,NEG-C006424,CN(Cc1ccco1)S(=O)(=O)c1cc2c(cc1Cl)CCC(=O)N2,test,5,1,1,89354 +neg,NEG-C006425,CN(Cc1ccco1)S(=O)(=O)c1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1,test,8,1,1,477949 +neg,NEG-C006427,CN(Cc1ccncc1)C(=O)c1cn[nH]c1-c1ccc2c(c1)OCO2,test,5,1,1,204784 +neg,NEG-C006439,CN(c1ccc(C(=O)O)cc1)S(=O)(=O)c1c2c(nn1C)CCCC2,test,8,1,1,139224 +neg,NEG-C006441,CN(c1ccc(C(F)(F)F)cc1)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccccn3)cs2)cc1,test,8,1,1,347831 +neg,NEG-C006446,CN(c1cccc(NS(=O)(=O)c2ccc(Br)s2)c1)S(C)(=O)=O,test,8,1,1,449439 +neg,NEG-C006447,CN(c1ccccc1)S(=O)(=O)c1csc(C(=O)O)c1,test,5,1,1,23327 +neg,NEG-C006448,CN(c1ccccc1)c1ccc(C(=O)NC2CCS(=O)(=O)CC2)cn1,test,8,1,1,221400 +neg,NEG-C006450,CN(c1ccccc1C(=O)O)S(=O)(=O)c1cccc2ccccc12,test,8,1,1,202704 +neg,NEG-C006451,CN(c1ccccc1C(=O)O)S(=O)(=O)c1cn[nH]c1,test,5,1,1,11838 +neg,NEG-C006455,CN(c1ncccc1C(F)(F)F)C1CCCN(C(=O)c2cc(-c3ccco3)[nH]n2)C1,test,8,1,1,281796 +neg,NEG-C006465,CN1C(=O)CC(C(=O)Nc2cccc(C(N)=O)c2)C1c1ccnn1C,test,8,1,1,468650 +neg,NEG-C006475,CN1C(=O)CCC(C(=O)O)C1c1cccc(Cl)c1,test,6,1,1,41353 +neg,NEG-C006477,CN1C(=O)CCC(C(=O)O)C1c1cnn(C)c1,test,5,1,1,16397 +neg,NEG-C006484,CN1C(=O)CCc2cc(NC(=O)NCc3ccc(Cl)cc3)ccc21,test,5,1,1,208876 +neg,NEG-C006485,CN1C(=O)CCc2cc(NC(=O)c3ccc(C(F)(F)F)cc3)ccc21,test,7,1,1,201644 +neg,NEG-C006489,CN1C(=O)COc2cc(NC(=O)CCCc3nc(=O)c4ccccc4[nH]3)ccc21,test,8,1,1,309175 +neg,NEG-C006508,CN1C(=O)N[C@@H](Cc2c[nH]c3c(Cl)cccc23)C1=O,test,5,1,1,37843 +neg,NEG-C006514,CN1C(=O)c2cc(S(=O)(=O)Nc3ccc4c(c3)OCCO4)ccc2Oc2cccnc21,test,5,1,1,304377 +neg,NEG-C006516,CN1C(=O)c2ccc(S(=O)(=O)NC3CCC(O)CC3)cc2C1=O,test,5,1,1,99759 +neg,NEG-C006520,CN1C(=O)c2cccc3c(S(=O)(=O)Nc4cc(-c5ccccc5)[nH]n4)ccc1c23,test,8,1,1,303792 +neg,NEG-C006531,CN1C(N)=N[C@](C)(c2cc(NC(=O)c3ccc(F)cn3)ccc2F)CS1(=O)=O,test,5,1,1,166463 +neg,NEG-C006534,CN1CC(C(=O)Nc2cc(C(C)(C)C)nn2C(C)(C)C)CC1=O,test,5,1,1,197114 +neg,NEG-C006536,CN1CC(C)(C(=O)O)CCC1=O,test,6,1,1,501685 +neg,NEG-C006547,CN1CCC(N2CCC(CCNC(=O)c3ccc(C(N)=O)[nH]3)CC2)CC1,test,5,1,1,272730 +neg,NEG-C006551,CN1CCC(Nc2nc(Nc3ccc(Oc4ccccc4)cc3)c3c(=O)[nH]cc(Br)c3n2)CC1,test,5,1,1,494905 +neg,NEG-C006565,CN1CCN(C(=O)c2n[nH]c3ccc(Cl)cc23)CC1,test,5,1,1,42952 +neg,NEG-C006568,CN1CCN(C(=S)Nc2ccc(Br)cc2)CC1,test,7,1,1,28783 +neg,NEG-C006572,CN1CCN(C)C(CNC(=O)c2c(O)cc(Cl)cc2Cl)C1,test,5,1,1,510634 +neg,NEG-C006575,CN1CCN(CCNC(=O)c2cc(Cl)c[nH]2)CC1(C)C,test,5,1,1,511561 +neg,NEG-C006577,CN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4ccnc(N)n4)cc3)cc2C(F)(F)F)CC1,test,5,1,1,367006 +neg,NEG-C006579,CN1CCN(NC(=O)c2cc(-c3ccc(Cl)s3)nc3ccccc23)CC1,test,5,1,1,248410 +neg,NEG-C006581,CN1CCN(S(=O)(=O)c2ccc(-c3cnc(N)c(C(=O)Nc4cccnc4)n3)cc2)CC1,test,4,1,1,316288 +neg,NEG-C006592,CN1CCN(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3CCO)CC4)c2)CC1,test,5,1,1,367894 +neg,NEG-C006594,CN1CCN(c2ccc3nc(-c4ccc5nc(-c6cc(C(C)(C)C)c(O)c(C(C)(C)C)c6)[nH]c5c4)[nH]c3c2)CC1,test,5,1,1,412817 +neg,NEG-C006596,CN1CCN(c2ccc3nc(-c4ccc5nc(-c6ccc(I)cc6)[nH]c5c4)[nH]c3c2)CC1,test,5,1,1,375013 +neg,NEG-C006600,CN1CCN(c2ccc3nc(-c4ccc5nc(-c6cccc(I)c6)[nH]c5c4)[nH]c3c2)CC1,test,5,1,1,375008 +neg,NEG-C006602,CN1CCN(c2ccc3nc(-c4ccc5nc(-c6cccc(OCCCC(=O)NCCCN=[N+]=[N-])c6)[nH]c5c4)[nH]c3c2)CC1,test,5,1,1,410608 +neg,NEG-C006604,CN1CCN(c2ccc3nc(-c4ccc5nc(-c6ccccc6I)[nH]c5c4)[nH]c3c2)CC1,test,5,1,1,375003 +neg,NEG-C006616,CN1CC[C@@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@@H]1CO,test,9,1,1,307912 +neg,NEG-C006622,CN1CCc2nc3sc(C(=O)Nc4nncs4)c(N)c3cc2C1,test,10,1,2,62234 +neg,NEG-C006632,CN1c2cc(O)c(N=NC(N)=O)cc2CC1S(=O)(=O)O,test,16,1,1,446927 +neg,NEG-C006635,CN1c2ccc(F)cc2N(CCNC(=O)Nc2ccccc2C(F)(F)F)S1(=O)=O,test,4,1,1,164026 +neg,NEG-C006643,CN1c2ccccc2N(CCNS(=O)(=O)Cc2ccc(Cl)cc2)S1(=O)=O,test,8,1,1,133405 +neg,NEG-C006649,CN=C(NS(=O)(=O)c1ccc(C)cc1)c1ccc(Cl)cc1,test,8,1,1,89263 +neg,NEG-C006656,CNC(=O)C(NC(=O)C1CC1c1ccc(C(F)(F)F)cc1)c1ccccc1,test,8,1,1,537933 +neg,NEG-C006657,CNC(=O)C1(C(=O)O)CCC1,test,8,1,1,431473 +neg,NEG-C006660,CNC(=O)C1(NC(=O)c2ccc3ccccc3c2O)CCCC1,test,8,1,1,217326 +neg,NEG-C006663,CNC(=O)C1=C(C)Nc2nc3ccccc3n2C1c1ccccc1,test,5,1,1,246844 +neg,NEG-C006667,CNC(=O)C1CCCCN1C(=O)c1ccc(C)c(O)c1,test,15,1,1,105773 +neg,NEG-C006670,CNC(=O)C1CCCN(C(=O)NC(C)c2ccc(Cl)c3ccccc23)C1,test,5,1,1,291563 +neg,NEG-C006685,CNC(=O)CNC(=O)c1cc(-c2ccccn2)nc2ccccc12,test,5,1,1,204577 +neg,NEG-C006687,CNC(=O)CNC(=O)c1cnc(-c2ccco2)s1,test,5,1,1,11804 +neg,NEG-C006689,CNC(=O)COc1cc2cc(Nc3nc(N4CCC(C(=O)N(C)C)CC4)ncc3Cl)cc(OC)c2n(C)c1=O,test,8,1,1,496081 +neg,NEG-C006696,CNC(=O)Cc1ccc(NC(=O)N2CCCC2C2CC2)cc1,test,1,1,1,470239 +neg,NEG-C006698,CNC(=O)Cc1ccc(NC(=O)c2cccnc2SC)cc1,test,8,1,1,517385 +neg,NEG-C006706,CNC(=O)NC(=O)CSc1c2c(nc3ncnn13)CCCC2,test,10,1,2,452006 +neg,NEG-C006717,CNC(=O)NC1CN(C(=O)Cc2ccc3cn[nH]c3c2)C1,test,5,1,1,69661 +neg,NEG-C006718,CNC(=O)NCCC(=O)Nc1ccc(-n2ncc3ccccc32)cc1,test,8,1,1,214922 +neg,NEG-C006736,CNC(=O)c1cc(C(=O)c2ccc3nc(Nc4ccc(Cl)cc4)[nH]c3c2)ccn1,test,6,1,1,303317 +neg,NEG-C006748,CNC(=O)c1cc(S(=O)(=O)N2CC(CO)C2)cn1C,test,5,1,1,17977 +neg,NEG-C006749,CNC(=O)c1cc2c(Oc3ccc(Br)cc3)cncc2s1,test,2,1,1,455871 +neg,NEG-C006752,CNC(=O)c1cc2cc(NC(=O)Cc3c[nH]c4ccccc34)ccc2[nH]1,test,5,1,1,278160 +neg,NEG-C006755,CNC(=O)c1ccc(C)c(NC(=O)c2ccnn2C)c1,test,8,1,1,510042 +neg,NEG-C006788,CNC(=O)c1n[nH]c2ccc(Br)cc12,test,8,1,1,445010 +neg,NEG-C006792,CNC(=S)N/N=C/c1cc(Br)c(OCc2ccncc2)c(OC)c1,test,8,1,1,129312 +neg,NEG-C006798,CNCCCOc1cc(F)c(-c2c(Cl)nc3ncnn3c2N[C@@H](C)C(F)(F)F)c(F)c1,test,13,1,1,208678 +neg,NEG-C006801,CNCc1c(C)cc(C(=O)Nc2cn[nH]c2C(=O)NC2CC2)cc1C,test,7,1,1,229201 +neg,NEG-C006803,CNCc1ccc(-c2[nH]c3cc(F)cc4c3c2CCNC4=O)cc1,test,29,1,1,245473 +neg,NEG-C006807,CNS(=O)(=O)C1CCN(C(=O)NC2COc3c(C)cccc3C2)CC1,test,5,1,1,194748 +neg,NEG-C006808,CNS(=O)(=O)C1CCN(C(=O)Nc2cnn(C)c2C(F)F)C1,test,8,1,1,17801 +neg,NEG-C006823,CNS(=O)(=O)c1cc(C(=O)N2CCc3c(Cl)cc(Cl)cc3C2)c(C)o1,test,8,1,1,125368 +neg,NEG-C006825,CNS(=O)(=O)c1ccc(CNc2ccc3nnc(-c4ccccc4F)n3n2)cc1,test,8,1,1,243565 +neg,NEG-C006830,CNS(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2OC)ncc1Cl,test,4,1,1,492989 +neg,NEG-C006833,CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)OC)C(c1ccccc1)c1ccccc1)C1CCCCC1,test,5,1,1,413266 +neg,NEG-C006836,CN[C@H](CC(=O)O)C(=O)O,test,4,1,1,427908 +neg,NEG-C006837,CN[C@H]1C[C@@H](N)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H]3OC4(O[C@H]23)O[C@H]([C@@H](N)CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H]1O,test,1,1,1,302312 +neg,NEG-C006842,CNc1ccc(Cl)c(C(=O)NC2CCN(C(=O)c3ccncc3)CC2)c1,test,3,1,1,254943 +neg,NEG-C006845,CNc1cnc(C(=O)O)cn1,test,5,1,1,430127 +neg,NEG-C006853,CNc1ncc(-c2nnnn2-c2ccc(F)cc2)c(C(F)(F)F)n1,test,8,1,1,508723 +neg,NEG-C006865,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nc(C)c(CC(=O)O)s3)CS[C@H]12)c1csc(N)n1,test,8,1,1,283701 +neg,NEG-C006868,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1csc(N)n1,test,5,1,1,507251 +neg,NEG-C006876,COC(/C=C/c1c(O)cc2cc(C)oc(=O)c2c1O)C(=O)O,test,5,1,1,88946 +neg,NEG-C006877,COC(=O)/C(=C1/OC(=O)C(c2ccccc2)=C1O)c1ccccc1,test,5,1,1,532548 +neg,NEG-C006881,COC(=O)/C=C/c1ccc(O)cc1,test,5,1,1,863 +neg,NEG-C006882,COC(=O)C(C#N)c1nc2ccccc2nc1N1CCCCC1,test,7,1,1,172142 +neg,NEG-C006883,COC(=O)C(C)(C)CCNC(=O)c1ccnc2nc[nH]c12,test,8,1,1,72328 +neg,NEG-C006884,COC(=O)C(C)(Cn1cnc2ccccc21)NC(=O)Cn1cccn1,test,8,1,1,468637 +neg,NEG-C006885,COC(=O)C(C)CNC(=O)C1CCCN1C(=O)c1cc(Cl)cc(Cl)c1,test,5,1,1,468936 +neg,NEG-C006887,COC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)c1ccc(C(C)(C)C)cc1,test,5,1,1,372614 +neg,NEG-C006890,COC(=O)C(CC(C)C)NC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C)cc1,test,5,1,1,494222 +neg,NEG-C006894,COC(=O)C(CC(C)C)NC(=O)CCNC(=O)c1ccc(OC)c(OC)c1,test,5,1,1,271373 +neg,NEG-C006897,COC(=O)C(CC(C)C)NC(=O)CCNC(=O)c1cccc(OC)c1,test,5,1,1,235014 +neg,NEG-C006908,COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)COc1ccc(Br)cc1,test,5,1,1,278994 +neg,NEG-C006910,COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)COc1ccc2c(C)cc(=O)oc2c1,test,5,1,1,363802 +neg,NEG-C006915,COC(=O)C(Cc1ccc(O)c(O)c1)OC(=O)C=Cc1ccc(O)c2c1C(C(=O)OC(Cc1ccc(O)c(O)c1)C(=O)OC)C(c1ccc(O)c(O)c1)O2,test,8,1,1,417650 +neg,NEG-C006930,COC(=O)C(Nc1ccccc1Cl)(c1cc(C)c(O)c(C)c1)C(F)(F)F,test,5,1,1,528355 +neg,NEG-C006933,COC(=O)C(O)(c1c(C)[nH]n(-c2ccccc2)c1=O)C(F)(F)F,test,10,1,1,59261 +neg,NEG-C006934,COC(=O)C1(C)C(OC(C)=O)CC(OC(C)=O)C2(C)c3c(O)cc(C(C)C)cc3C(O)C(OC(C)=O)C12,test,8,1,1,395974 +neg,NEG-C006942,COC(=O)C1(Cc2ccc(O)cc2)OC(=O)C(OC)=C1c1ccc(O)cc1,test,5,1,1,482009 +neg,NEG-C006944,COC(=O)C12C(=O)C(C)=C(O)C1(C)C(C)=CC1C3(CO)CCC(O)C(C)(C)C3CCC12C,test,5,1,1,389630 +neg,NEG-C006949,COC(=O)C1=C(C)NC(C)=C(C(=O)O)C1c1cccc(Cl)c1Cl,test,13,1,2,122430 +neg,NEG-C006950,COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)(C)CN(C)CCC(c2ccccc2)c2ccccc2)C1c1cccc([N+](=O)[O-])c1,test,16,1,1,415933 +neg,NEG-C006952,COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1,test,16,1,1,386846 +neg,NEG-C006959,COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1cnn(C)c1C,test,8,1,1,267150 +neg,NEG-C006975,COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(COC(=O)/C=C/c3ccc(O)cc3)C(O)C(O)C12,test,5,1,1,496298 +neg,NEG-C006978,COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C\COC(=O)/C=C/c2ccccc2)C1CC(=O)OCCc1ccc(O)cc1,test,8,1,1,498884 +neg,NEG-C006984,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C2C1C(=O)C[C@H]2C,test,5,1,1,193761 +neg,NEG-C006985,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H](C(=O)O)CC[C@H]12,test,5,1,1,193838 +neg,NEG-C006999,COC(=O)C1C2c3ccccc3O[C@]1(C)NC(=O)N2C(C)=O,test,10,1,1,457371 +neg,NEG-C007017,COC(=O)CCCNC(=O)c1cnc(OC2CCOC2)c(Cl)c1,test,5,1,1,102018 +neg,NEG-C007037,COC(=O)C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)CF,test,5,1,1,344933 +neg,NEG-C007041,COC(=O)N(CC(=O)O)Cc1cccc(OCc2nc(-c3ccc(Cl)cc3)oc2C)c1,test,5,1,1,332397 +neg,NEG-C007043,COC(=O)N1CCC(CNC(=O)c2ccc3ncsc3c2)CC1,test,5,1,1,138897 +neg,NEG-C007049,COC(=O)N1CCc2ccc(F)cc2C1C(=O)Nc1cccc(OC(F)F)c1,test,8,1,1,478102 +neg,NEG-C007050,COC(=O)N1CCc2ccc(NC(=O)NC3CCOCC3)cc2C1,test,8,1,2,526165 +neg,NEG-C007053,COC(=O)N=C(S)Nc1ccccc1NC(S)=NC(=O)OC,test,5,1,1,27094 +neg,NEG-C007060,COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)O[C@@H](c2ccccc2)n2c-3cc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc32)[nH]1)C(C)C,test,5,1,1,424415 +neg,NEG-C007061,COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C,test,14,1,1,418234 +neg,NEG-C007084,COC(=O)[C@@H](O)[C@H]1[C@@]2(C)CC3(O)[C@@H](C(=O)[C@H]2O)[C@]24O[C@]25CC(=O)O[C@@H](c2ccoc2)[C@]5(C)CCC4[C@]13C,test,5,1,1,497008 +neg,NEG-C007086,COC(=O)[C@@]1(C)C(=O)C=C[C@]2(C)c3c(O)cc(C(C)C)cc3[C@H](O)C(OC(C)=O)C12,test,8,1,1,358431 +neg,NEG-C007090,COC(=O)[C@H](C)NC(=O)N1CCN(C(=O)CCc2c[nH]c3ccccc23)CC1,test,5,1,1,297048 +neg,NEG-C007095,COC(=O)[C@H](CCSC)NC(=O)N1CCN(C(=O)c2c[nH]c3ccccc23)CC1,test,5,1,1,297068 +neg,NEG-C007098,COC(=O)[C@H](CCSC)NC(=O)c1cccc(-n2cnnn2)c1,test,5,1,1,69835 +neg,NEG-C007102,COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)N1Cc2ccccc2C1=O,test,5,1,1,386813 +neg,NEG-C007114,COC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccc(-n2cnnn2)c1,test,5,1,1,207989 +neg,NEG-C007124,COC(=O)[C@]12CCCC(C)(C)C1CCc1cc(C(C)C)c(O)c(O)c12,test,8,1,1,326202 +neg,NEG-C007125,COC(=O)c1[nH]c(=O)c2ccccc2c1-c1ccc[nH]1,test,8,1,1,84019 +neg,NEG-C007129,COC(=O)c1[nH]ncc1NC(=O)c1ccc(F)c(Cl)c1,test,3,1,1,34971 +neg,NEG-C007130,COC(=O)c1[nH]ncc1NC(=O)c1ccc2cc[nH]c2c1,test,8,1,1,58210 +neg,NEG-C007134,COC(=O)c1c(C)cc(O)c(C)c1OC1C(=O)C(C)=C(O)C(O)C1(C)OC,test,8,1,1,266407 +neg,NEG-C007136,COC(=O)c1c(NC(=O)CCCC(=O)O)sc2c1CCCCC2,test,8,1,1,520466 +neg,NEG-C007139,COC(=O)c1c(NC(=O)Nc2ccccc2)sc2c1CCC2,test,8,1,1,127342 +neg,NEG-C007145,COC(=O)c1c(NC2CCCCC2)c2cccc(Cl)c2[nH]c1=O,test,4,1,1,174055 +neg,NEG-C007146,COC(=O)c1c(NCCC(C)C)c2cccc(Cl)c2[nH]c1=O,test,5,1,1,518617 +neg,NEG-C007152,COC(=O)c1c(S(C)(=O)=O)[nH]c(-c2ccccc2)nc1=O,test,12,1,1,38741 +neg,NEG-C007153,COC(=O)c1c[nH]c(-c2ccc(F)cc2F)c1OC,test,4,1,1,36734 +neg,NEG-C007156,COC(=O)c1c[nH]c2ccc(Br)cc12,test,8,1,1,503351 +neg,NEG-C007159,COC(=O)c1cc(-c2c(C)noc2C)cc2[nH]c(C3CC3)nc12,test,16,1,2,167661 +neg,NEG-C007168,COC(=O)c1cc(O)c(O)c(O)c1,test,8,1,1,438697 +neg,NEG-C007180,COC(=O)c1cc(OC)c(OC)cc1NC(=O)NCCc1c[nH]c2ccc(OC)cc12,test,5,1,1,339837 +neg,NEG-C007186,COC(=O)c1cc(S(=O)(=O)N2CCCC2C(=O)Nc2cccc3c2CCCC3)cn1C,test,5,1,1,342263 +neg,NEG-C007203,COC(=O)c1ccc(C(=O)NCc2cc(-c3ccoc3)cs2)cc1,test,5,1,1,202691 +neg,NEG-C007212,COC(=O)c1ccc(CSc2nc(=O)c3ccccc3[nH]2)cc1,test,5,1,1,159715 +neg,NEG-C007215,COC(=O)c1ccc(N2CCN(C(C)=O)CC2)c(NC(=O)c2ccc(-c3cccc(Cl)c3)o2)c1,test,5,1,1,375330 +neg,NEG-C007221,COC(=O)c1ccc(NC(=O)CCCCCN2C(=O)c3ccccc3C2=O)cc1,test,8,1,1,334275 +neg,NEG-C007233,COC(=O)c1ccc(O)c(NC(=O)COc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c1,test,5,1,1,387016 +neg,NEG-C007249,COC(=O)c1ccc2c(I)[nH]nc2c1,test,8,1,1,444699 +neg,NEG-C007253,COC(=O)c1ccc2nc(C3CCN(c4ncnc5[nH]cc(Cl)c45)CC3)[nH]c2c1,test,4,1,1,279291 +neg,NEG-C007254,COC(=O)c1ccc2nc(NC(=O)CCn3cnnn3)sc2c1,test,8,1,1,38974 +neg,NEG-C007269,COC(=O)c1ccccc1NC(=O)C1C2C=CC(O2)C1C(=O)O,test,5,1,1,462063 +neg,NEG-C007280,COC(=O)c1cnc(C2CCNCC2)[nH]1,test,5,1,1,4895 +neg,NEG-C007281,COC(=O)c1cnc(NC(=O)C(C)C2CC2)c(O)c1,test,4,1,1,45573 +neg,NEG-C007294,COC(=O)c1nc(NC(=O)OC(C)(C)C)sc1Br,test,4,1,1,446969 +neg,NEG-C007299,COC(=O)c1sc(N2C(=O)C(=O)C(=C(O)c3ccc(OC)c(C)c3)C2c2ccc(C)cc2)nc1C,test,8,1,1,384193 +neg,NEG-C007308,COC(=O)c1sccc1S(=O)(=O)Nc1cc(F)ccc1F,test,8,1,1,35023 +neg,NEG-C007310,COC(C(=O)NCc1cc(C(F)(F)F)nn1C)c1cnn(C)c1,test,8,1,1,45175 +neg,NEG-C007319,COC(C)(C)c1nc(C)c(C(=O)O)s1,test,5,1,1,442259 +neg,NEG-C007329,COC(C)CS(=O)(=O)Nc1ccc(C(=O)O)c(C)c1,test,8,1,1,31031 +neg,NEG-C007330,COC(C)c1nc(C)c(C(=O)O)s1,test,8,1,1,501574 +neg,NEG-C007335,COC(CCC(=O)CCc1ccc(O)c(O)c1)Cc1ccc(O)c(O)c1,test,5,1,1,294025 +neg,NEG-C007337,COC(CCc1ccc(O)cc1)CC(=O)CCc1ccc(O)cc1,test,8,1,1,293979 +neg,NEG-C007343,COC(CNC(=O)Nc1ccccc1C(F)(F)F)c1ccco1,test,5,1,1,456935 +neg,NEG-C007345,COC(CNC(=O)Nc1ccccc1Cl)c1ccsc1,test,5,1,1,62960 +neg,NEG-C007350,COC(CNS(=O)(=O)Cc1cc(F)cc(F)c1)c1ccco1,test,5,1,1,63382 +neg,NEG-C007361,COC1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CCC(c2nc(C)cc(Nc3cc(C)[nH]n3)n2)CC1,test,16,1,1,394525 +neg,NEG-C007365,COC1(C(=O)O)CCN(S(=O)(=O)Cc2c(C)cccc2C)C1,test,8,1,1,109706 +neg,NEG-C007367,COC1(C(=O)O)CCN(S(=O)(=O)c2ccc(C(N)=O)cc2)CC1,test,8,1,1,71933 +neg,NEG-C007373,COC1(CC(=O)Nc2cc(C(=O)O)[nH]n2)CCC1,test,5,1,1,16528 +neg,NEG-C007374,COC1(CC(C)C)NC(=O)C(O)(Cc2ccccc2)NC1=O,test,5,1,1,148623 +neg,NEG-C007375,COC1(CC(O)C(=O)O)C(=O)c2c(O)c3c(c4c(C)cc(O)c1c24)OC(C)C3(C)C,test,5,1,1,338828 +neg,NEG-C007386,COC1(CNc2cc(C)nc3onc(C)c23)CCOCC1,test,3,1,1,108581 +neg,NEG-C007392,COC1=C(O)c2c(O)c3c(c4c(C)cc(O)c(c24)C1=O)OC(C)C3(C)C,test,5,1,1,283977 +neg,NEG-C007398,COC1CC(NS(=O)(=O)c2cccc(S(N)(=O)=O)c2)C1(C)C,test,8,1,1,51278 +neg,NEG-C007416,COCC(=O)N1CCc2cc(NC(=O)Cn3cc(Cl)cn3)ccc21,test,5,1,1,517091 +neg,NEG-C007421,COCC(=O)Nc1ccc(-n2c(C)nc3ncccc3c2=O)cc1,test,4,1,1,165134 +neg,NEG-C007423,COCC(=O)O[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2[C@@H]1C(C)C,test,14,1,1,403932 +neg,NEG-C007426,COCC(C)(CC(=O)O)NC(=O)c1ccc(=O)n(C)c1,test,8,1,1,452305 +neg,NEG-C007430,COCC(C)OC(=O)c1c(N)n(-c2cc(Cl)cc(Cl)c2)c2nc3ccccc3nc12,test,8,1,1,304760 +neg,NEG-C007434,COCC(NC(=O)c1cc2cccc(C)c2[nH]1)c1ccco1,test,5,1,1,171474 +neg,NEG-C007438,COCC1(C(=O)N2C[C@H](CS(N)(=O)=O)[C@@H](C)C2)CCC1,test,8,1,1,53637 +neg,NEG-C007441,COCC1(C(=O)O)CCN(C(=O)c2cc(-c3ccc(F)cc3)n[nH]2)CC1,test,8,1,1,474250 +neg,NEG-C007447,COCC1(CNC(=O)c2c[nH]c3ncccc23)CCNCC1,test,5,1,1,148848 +neg,NEG-C007455,COCC1OC(n2cnc3c(=O)nc[nH]c32)C(O)C1O,test,5,1,1,448129 +neg,NEG-C007457,COCCC(=O)Nc1ccc2[nH]nc(C(N)=O)c2c1,test,5,1,1,27029 +neg,NEG-C007459,COCCC(C)(O)CNC(=O)CN1C(=O)c2ccccc2C1=O,test,4,1,1,143062 +neg,NEG-C007480,COCCCn1c(C(=O)O)cc2c(=O)n3ccccc3nc21,test,8,1,1,90871 +neg,NEG-C007484,COCCN1C(=O)CCc2cc(NC(=O)C3CCCC3)ccc21,test,5,1,1,230826 +neg,NEG-C007486,COCCN1C(=O)CN(C2CCN(CC(=O)Nc3ccc(Cl)c(Cl)c3)CC2)C1=O,test,5,1,1,263670 +neg,NEG-C007488,COCCN1CC(C(=O)Nc2ccc3[nH]ncc3c2)CC1=O,test,8,1,1,100503 +neg,NEG-C007493,COCCN1CCCC(NC(=O)c2cc3ccncc3s2)C1,test,4,1,1,519881 +neg,NEG-C007495,COCCN1CCN(Cc2ccc(-c3n[nH]c4c3C(=O)c3c(NC(=O)NN5CCOCC5)cccc3-4)cc2)CC1,test,10,1,1,553472 +neg,NEG-C007497,COCCN1CN(C(=O)Nc2nnc(C(C)(C)C)s2)CC1=O,test,8,1,1,52343 +neg,NEG-C007505,COCCNC(=O)Cc1csc(Nc2ccc(F)cc2)n1,test,5,1,1,65988 +neg,NEG-C007508,COCCNC(=O)Nc1ccc2nc(-c3cccs3)c(-c3cccs3)nc2c1,test,8,1,1,278299 +neg,NEG-C007510,COCCNC(=O)c1ccc2c(=O)n(CC(C)C)c(SCC(=O)c3ccc(F)cc3)nc2c1,test,5,1,1,493904 +neg,NEG-C007518,COCCNS(=O)(=O)c1ccccc1C(=O)O,test,5,1,1,4154 +neg,NEG-C007539,COCCOc1ccc(Cl)cc1S(=O)(=O)NC(=O)c1cnnn1C,test,8,1,1,42996 +neg,NEG-C007543,COCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(C(=O)O)cc3)c2n1,test,5,1,1,132067 +neg,NEG-C007554,COCCn1c(N[C@@H](CO)c2ccc(OC)c(OC)c2)nc2c1c(=O)n(C)c(=O)n2C,test,5,1,1,298301 +neg,NEG-C007555,COCCn1c(SC(C)C)nnc1-c1c[nH]c2ccccc12,test,8,1,1,519746 +neg,NEG-C007573,COCCn1nnc2c1CCN(S(=O)(=O)c1cc(C(=O)O)cs1)C2,test,8,1,1,46169 +neg,NEG-C007574,COCO[C@H]([C@@H](C)C(=O)O)[C@@H]1CCCN1C(=O)OC(C)(C)C,test,8,1,1,115128 +neg,NEG-C007578,COC[C@H]1C[C@@H](c2ncc(-c3ccc4c(c3)COc3cc5c(ccc6[nH]c([C@@H]7CC[C@H](C)N7C(=O)[C@@H](NC(=O)OC)C(C)C)nc65)cc3-4)[nH]2)N(C(=O)[C@H](NC(=O)OC)c2ccccc2)C1,test,4,1,1,424398 +neg,NEG-C007580,COCc1c(-c2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)c(F)c2)c2c(N)ncnn2c1CN1CCOCC1,test,5,1,1,391624 +neg,NEG-C007586,COCc1c(O)cc(C)cc1Oc1c(C)c2c(c(O)c1O)C(=O)OC2,test,8,1,1,212157 +neg,NEG-C007589,COCc1cc(=O)n(CC(=O)Nc2ccc3c(c2)CCC3)c(-c2ccncc2)n1,test,5,1,1,334572 +neg,NEG-C007608,COCc1nc(NC(=O)CC(Cn2cccc2)c2ccc(Cl)cc2)n[nH]1,test,8,1,1,216252 +neg,NEG-C007609,COCc1nc(NC(=O)CC(c2ccccc2)n2cccc2)n[nH]1,test,8,1,1,177327 +neg,NEG-C007619,COCc1nnc(NC(=O)c2c(Cl)cccc2Cl)s1,test,8,1,1,20397 +neg,NEG-C007628,CO[C@@H]1CC[C@H](OC[C@]2(COC(=O)c3ccc(C)[nH]3)[C@H](OC(C)=O)CC[C@@]3(C)[C@@H]4CC=C(C)[C@@H](C5=C(O)C(=O)OC5O)[C@]4(C)CC[C@@H]32)O[C@H]1C,test,8,1,1,418277 +neg,NEG-C007637,CO[C@@H]1[C@]2(O)C(=O)N3/C=C\C(C)(C)c4[nH]c5ccccc5c4/C=C\3C(=O)N2[C@]23[C@H](CO)C(C)(C)N2c2ccccc2[C@]13O,test,4,1,1,412493 +neg,NEG-C007642,CO[C@H]([C@@H](C)C(=O)O)[C@@H]1CCCN1C(=O)OC(C)(C)C,test,8,1,1,455657 +neg,NEG-C007647,CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,test,16,1,1,421722 +neg,NEG-C007652,CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NCCN(C)C)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O,test,5,1,1,411802 +neg,NEG-C007658,CO[C@H]1C[C@H](O[C@@H]2/C(C)=C/C[C@@H]3C[C@@H](C[C@]4(CC[C@H](C)[C@@H](C5CCCCC5)O4)O3)OC(=O)[C@@H]3C=C(C)/C(=N/O)[C@H]4OC/C(=C\C=C\[C@@H]2C)[C@]43O)O[C@@H](C)[C@@H]1O,test,4,1,1,421802 +neg,NEG-C007668,COc1c(-c2ccccc2)cc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccccc2)c1O,test,5,1,1,376445 +neg,NEG-C007675,COc1c(C(=O)O)cc(Cl)cc1S(=O)(=O)NCCCF,test,5,1,1,14031 +neg,NEG-C007682,COc1c(C(CC(C)C)OC(C)=O)ccc(Oc2c(O)cc(C)cc2/C=C/C(C)=O)c1C(=O)O,test,5,1,1,387722 +neg,NEG-C007700,COc1c(C)cnc2c1c(=O)n(CC(=O)Nc1ccc(OC(F)(F)F)cc1)c(=O)n2C,test,9,1,1,243252 +neg,NEG-C007726,COc1c(O)cc2c(=O)c3c(O)cc(O)c(CC=C(C)C)c3oc2c1CC=C(C)C,test,8,1,1,367786 +neg,NEG-C007731,COc1c(O)cc2c(c1O)C(=O)O[C@H](C)[C@H]2O,test,8,1,1,13848 +neg,NEG-C007736,COc1c(O)cc2c(c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2,test,5,1,1,316702 +neg,NEG-C007742,COc1c(O)cc2oc(-c3ccc(O)cc3)cc(=O)c2c1O,test,16,1,1,460992 +neg,NEG-C007766,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2c(c1O)C(=O)c1c(cc(C)c(O)c1OC)C2=O,test,8,1,1,354169 +neg,NEG-C007774,COc1c2c(c(C)c3c1C(=O)OC3)OC1(C)CC(O)C(C(C)(C)O)C(C)(CCC(=O)O)C1C2,test,5,1,1,382084 +neg,NEG-C007775,COc1c2c(c(C)c3c1C(=O)OC3)O[C@@]1(C)CC(O)C(C(C)(C)O)[C@](C)(CCC(=O)O)[C@H]1C2,test,5,1,1,382058 +neg,NEG-C007776,COc1c2c(c(O)c3c(=O)c4c(OC)c(OS(=O)(=O)O)ccc4oc13)C1CCCC(C)(O2)O1,test,8,1,1,309492 +neg,NEG-C007779,COc1c2cc(c(O)c1OC)-c1cc(ccc1O)CCC(O)CCCC2,test,5,1,1,543445 +neg,NEG-C007780,COc1c2cc(c(O)c1OC)CCCCC(O)CCc1ccc(O)c-2c1,test,5,1,1,543440 +neg,NEG-C007783,COc1c[nH]c(C(=O)N[C@@H]2C[C@H]2C2CCCCC2)cc1=O,test,8,1,1,148184 +neg,NEG-C007785,COc1cc(-c2c(C)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)/C=C/c2ccc(O)cc2)oc(=O)c1,test,8,1,1,413930 +neg,NEG-C007794,COc1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)ccc1O,test,5,1,1,460987 +neg,NEG-C007803,COc1cc(-c2coc3cc(O)c(OC)c(O)c3c2=O)cc(O)c1OC,test,4,1,1,205410 +neg,NEG-C007806,COc1cc(-c2coc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c(O)c3c2=O)cc(O)c1OC,test,5,1,1,367735 +neg,NEG-C007810,COc1cc(-c2nnc3sc(-c4cc(CC(C)C)[nH]n4)nn23)cc(OC)c1OC,test,5,1,1,260752 +neg,NEG-C007823,COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)ccc1O,test,11,1,1,497427 +neg,NEG-C007830,COc1cc(/C(C)=C/C(C)CC(=O)O)oc(=O)c1C,test,5,1,1,72729 +neg,NEG-C007851,COc1cc(/C=C/C(=O)OCC2OC(OC3(CO)OC(CO)C(O)C3O)C(O)C(O)C2O)ccc1O,test,5,1,1,345456 +neg,NEG-C007859,COc1cc(/C=C/C(=O)OCc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,test,5,1,1,403671 +neg,NEG-C007877,COc1cc(/C=C/c2cc(O)cc(O)c2)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,test,4,1,1,319266 +neg,NEG-C007878,COc1cc(/C=C/c2cc(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)ccc1O,test,4,1,1,319236 +neg,NEG-C007885,COc1cc(/C=N/NC(=O)CSc2ccccc2C)ccc1C,test,7,1,1,217167 +neg,NEG-C007890,COc1cc(=O)[nH]cc1C(=O)N1CCCCCC1c1cccn1C,test,4,1,1,228011 +neg,NEG-C007892,COc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)NCCC(c1ccccc1)c1ccccc1,test,5,1,1,551988 +neg,NEG-C007916,COc1cc(C(=O)NC(=S)N2CCCCC2)cc(OC)c1OC,test,4,1,1,464014 +neg,NEG-C007928,COc1cc(C(=O)NCCO)ccc1O,test,5,1,1,4012 +neg,NEG-C007931,COc1cc(C(=O)NCc2nc(C)c(C(=O)O)s2)ccc1C,test,5,1,1,93712 +neg,NEG-C007934,COc1cc(C(=O)Nc2cc(C)c(O)cc2C(C)C)cc(OC)c1OC,test,8,1,1,540090 +neg,NEG-C007938,COc1cc(C(=O)Nc2ccc(-c3nn4c(C)nnc4s3)cc2C)cc(OC)c1OC,test,8,1,1,311762 +neg,NEG-C007940,COc1cc(C(=O)Nc2ccc(Cl)c(-c3nc4ncccc4o3)c2)cc(OC)c1OC,test,8,1,1,328967 +neg,NEG-C007944,COc1cc(C(=O)Nc2ccc3ccccc3c2)cc(OC)c1OC,test,8,1,1,281006 +neg,NEG-C007946,COc1cc(C(=O)Nc2cccc(OCC(=O)N(C)C)c2)cc(OC)c1C,test,8,1,1,292674 +neg,NEG-C007949,COc1cc(C(=O)Nc2nc(C)cs2)cc(OC)c1OC,test,5,1,1,66766 +neg,NEG-C007951,COc1cc(C(=O)Nc2nnc(Cc3ccccc3)s2)cc(OC)c1OC,test,8,1,1,249682 +neg,NEG-C007952,COc1cc(C(=O)Nc2onc3c2CCC3)cc(OC)c1OC,test,8,1,1,517945 +neg,NEG-C007953,COc1cc(C(=O)Nc2sc3c(c2C(N)=O)CCCCC3)cc(OC)c1OC,test,7,1,1,292755 +neg,NEG-C007954,COc1cc(C(=O)O)c2ccccc2n1,test,4,1,1,21096 +neg,NEG-C007970,COc1cc(C(=O)OC2(C(=O)O)CC3CCC(C2)N3C)cc(OC)c1OC,test,5,1,1,268018 +neg,NEG-C007978,COc1cc(C(=O)OC[C@@]2(O)CO[C@@H](O[C@H]3[C@H](Oc4ccc(O)cc4)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@@H]2O)cc(OC)c1O,test,5,1,1,388412 +neg,NEG-C007984,COc1cc(C(=O)c2ccc(-c3csc(NC(=O)[C@@H](N)C(C)C)n3)cc2-n2cncn2)cc(OC)c1OC,test,10,1,1,386475 +neg,NEG-C007996,COc1cc(C(O)C2COC(c3ccc(OC4OC(CO)C(O)C(O)C4O)c(OC)c3)C2CO)ccc1O,test,5,1,1,551606 +neg,NEG-C008000,COc1cc(C)c(C(=O)OC2C(C)OC(OC3CCC(C)C4C3C=C(C)C3C(C)=CCCC(C)=CC5(C)C=C(C(=O)O)C(C)CC56OC(=O)/C(=C(\O)C34C)C6=O)C(O)C2O)c(OC)c1,test,4,1,1,424937 +neg,NEG-C008010,COc1cc(C)c(C)cc1S(=O)(=O)NCCC(O)c1ccco1,test,5,1,1,520461 +neg,NEG-C008016,COc1cc(C)c(S(=O)(=O)Nc2cn[nH]c2C)cc1C,test,5,1,1,47074 +neg,NEG-C008026,COc1cc(C2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CCC3)cc(Cl)c1O,test,5,1,1,549255 +neg,NEG-C008027,COc1cc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2c2cc(C)on2)ccc1OCCC(C)C,test,8,1,1,494967 +neg,NEG-C008031,COc1cc(C2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)cc3O2)ccc1O,test,4,1,1,399946 +neg,NEG-C008037,COc1cc(C2Oc3c(OC)cc(/C=C/C(=O)OC4CC(O)(C(=O)O)CC(O)C4O)cc3C2CO)ccc1O,test,10,1,1,393296 +neg,NEG-C008038,COc1cc(C2Oc3c(OC)cc(/C=C/C(=O)OC[C@H]4O[C@@H](OC(C)(C)C(=O)O)[C@H](O)[C@@H](O)[C@@H]4O)cc3C2CO)ccc1O,test,5,1,1,406520 +neg,NEG-C008045,COc1cc(C2c3cc4c(c(O)c3CC3COC(=O)C32)OCO4)cc(OC)c1O,test,8,1,1,309848 +neg,NEG-C008046,COc1cc(C2c3cc4c(c(O)c3CC3COC(=O)C32)OCO4)cc(OC)c1OC,test,5,1,1,335144 +neg,NEG-C008053,COc1cc(CC(CO)c2cc(CCCO)cc(OC)c2O)ccc1O,test,5,1,1,297380 +neg,NEG-C008054,COc1cc(CC(COC2OC(CO)C(O)C(O)C2O)c2cc(/C=C/CO)cc(OC)c2O)ccc1O,test,5,1,1,388846 +neg,NEG-C008057,COc1cc(CC2COC(=O)C2(O)Cc2ccc(O)c(OC)c2)ccc1O,test,5,1,1,288422 +neg,NEG-C008060,COc1cc(CC2COC(c3ccc(OC4OC(CO)C(O)C(O)C4O)c(OC)c3)C2CO)ccc1O,test,7,1,1,388828 +neg,NEG-C008063,COc1cc(CCC(=O)CCCCc2ccc(O)c(O)c2)cc(O)c1O,test,5,1,1,294040 +neg,NEG-C008065,COc1cc(CCC(=O)NCC(c2ccccc2)c2c[nH]c3ccccc23)on1,test,5,1,1,492055 +neg,NEG-C008075,COc1cc(CNC(=O)c2cc(F)ccc2F)ccc1C(=O)O,test,8,1,1,118939 +neg,NEG-C008081,COc1cc(CO)cc2c1C(=O)c1c(O)cc(O)cc1C2=O,test,5,1,1,461028 +neg,NEG-C008084,COc1cc(C[C@@H]2COC(=O)[C@@]2(O)Cc2ccc(O)c(OC)c2)ccc1O,test,5,1,1,288435 +neg,NEG-C008087,COc1cc(C[C@H]2COC(=O)[C@]2(O)Cc2ccc(O)c(OC)c2)ccc1O,test,8,1,1,288440 +neg,NEG-C008094,COc1cc(Cl)cc(C(=O)NCCc2nc(-c3ccccc3)n[nH]2)c1,test,4,1,1,205829 +neg,NEG-C008107,COc1cc(F)ccc1-c1ncnc(Nc2cccc(CS(C)(=N)=O)c2)n1,test,5,1,1,472694 +neg,NEG-C008110,COc1cc(F)ccc1N1CCN(C(=O)c2ccc3[nH]c(=O)n(C)c3c2)CC1,test,5,1,1,284609 +neg,NEG-C008111,COc1cc(N2CC(CNC(=O)c3ccccc3)OC2=O)cc(OC)c1OC,test,5,1,1,287323 +neg,NEG-C008115,COc1cc(N2CCC(O)CC2)ccc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)c2[nH]cnc2n1,test,5,1,1,387982 +neg,NEG-C008120,COc1cc(N2CCOCC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2NS(C)(=O)=O)n1,test,8,1,1,545524 +neg,NEG-C008121,COc1cc(N2CCOCC2)ccc1Nc1ncc(F)c(Nc2ccccc2NS(C)(=O)=O)n1,test,5,1,1,339263 +neg,NEG-C008122,COc1cc(NC(=O)C2C3C=C[C@]4(CN(c5cc(C)on5)C(=O)C24)O3)cc(OC)c1OC,test,5,1,1,336451 +neg,NEG-C008123,COc1cc(NC(=O)C2CC=CC2)ccc1C(=O)O,test,8,1,1,64919 +neg,NEG-C008124,COc1cc(NC(=O)C2CCCCC2C(=O)O)c(OC)cc1Cl,test,8,1,1,141509 +neg,NEG-C008134,COc1cc(NC(=O)CSCc2ccccc2)cc(OC)c1OC,test,5,1,1,223072 +neg,NEG-C008143,COc1cc(NC(=O)N2CCCC(CNC(C)=O)C2)c(OC)cc1Cl,test,8,1,1,470798 +neg,NEG-C008153,COc1cc(NC(=O)Nc2ccc3c(c2)CCCN3C(=O)C2CC2)cc(OC)c1,test,5,1,1,339731 +neg,NEG-C008168,COc1cc(NC(=S)NCc2cccnc2)c(OC)cc1Cl,test,8,1,1,457138 +neg,NEG-C008173,COc1cc(NS(=O)(=O)c2cc(-c3cnn4c(C)cc(C)nc34)ccc2OC)cc(OC)c1,test,2,1,1,353967 +neg,NEG-C008178,COc1cc(NS(=O)(=O)c2ccc(N)cc2)ncn1,test,6,1,1,13722 +neg,NEG-C008186,COc1cc(Nc2ccnc3ccc(Br)cc23)cc(OC)c1OC,test,5,1,1,528242 +neg,NEG-C008191,COc1cc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2OC)=NC3)ccc1C(=O)O,test,8,1,1,390588 +neg,NEG-C008192,COc1cc(Nc2ncnc3ccccc23)cc(OC)c1OC,test,8,1,1,167714 +neg,NEG-C008209,COc1cc(O)c(CCC(=O)O)cc1C1OC(=O)C(C)(O)C1O,test,5,1,1,101723 +neg,NEG-C008213,COc1cc(O)c(Oc2cc(C)cc(O)c2C(=O)O)c(CO)c1,test,5,1,1,129241 +neg,NEG-C008214,COc1cc(O)c2c(=O)c(-c3c(O)cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc34)c(-c3ccc(O)cc3)oc2c1,test,5,1,1,408115 +neg,NEG-C008217,COc1cc(O)c2c(=O)c(OC)c(-c3ccc(O)cc3)oc2c1,test,8,1,1,160569 +neg,NEG-C008220,COc1cc(O)c2c(=O)c(OC3OC(COC(=O)CC(C)(O)CC(=O)O)C(OC4OC(C)C(O)C(O)C4O)C(O)C3O)c(-c3ccc(O)cc3)oc2c1,test,8,1,1,413960 +neg,NEG-C008227,COc1cc(O)c2c(=O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c(-c3ccc(O)c(O)c3)oc2c1,test,5,1,1,393888 +neg,NEG-C008238,COc1cc(O)c2c(=O)oc(C(O)C(O)CCl)cc2c1,test,5,1,1,39675 +neg,NEG-C008243,COc1cc(O)c2c(c1)C1(OC2=O)C(C)=CC(=O)C1O,test,5,1,1,58497 +neg,NEG-C008259,COc1cc(O)cc(C)c1C(=O)O[C@H]1[C@@H](O)[C@@H](n2ccc(=O)[nH]c2=O)O[C@@H]1CO,test,5,1,1,218145 +neg,NEG-C008262,COc1cc(O)cc(CCc2cccc(O)c2)c1,test,4,1,1,94665 +neg,NEG-C008268,COc1cc(O)cc(O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@H](O)[C@H]2O)c1OC,test,5,1,1,481071 +neg,NEG-C008308,COc1cc(OC)cc(C(=O)NCCCS(=O)(=O)N2CCN(c3ccccc3)CC2)c1,test,4,1,1,344482 +neg,NEG-C008310,COc1cc(OC)cc(C(=O)NCCn2ccc(C(F)(F)F)n2)c1,test,7,1,1,92626 +neg,NEG-C008317,COc1cc(OC)cc(C(=O)Nc2ccc(N3CCCC3=O)c(OC)c2)c1,test,8,1,1,483480 +neg,NEG-C008319,COc1cc(OC)cc(C(=O)Nc2ccc3c(c2)OCO3)c1,test,5,1,1,125295 +neg,NEG-C008343,COc1cc(Oc2ccnc3cc(OC)c(OC)cc23)ccc1NC(=O)NC(C)c1nccs1,test,5,1,1,365779 +neg,NEG-C008347,COc1cc(S(=O)(=O)Nc2cccc(C)n2)ccc1Cl,test,8,1,1,39569 +neg,NEG-C008353,COc1cc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)ccc1O,test,8,1,1,122225 +neg,NEG-C008367,COc1cc([C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,test,4,1,1,411288 +neg,NEG-C008376,COc1cc2[nH]c(CSCC(=O)N[C@H](C(=O)O)C(C)C)nc(=O)c2cc1OC,test,5,1,1,228795 +neg,NEG-C008380,COc1cc2c(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@](O)(CO)[C@H]4O)c(O)cc3oc2cc1O,test,8,1,1,495181 +neg,NEG-C008392,COc1cc2c(O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3,test,8,1,1,485594 +neg,NEG-C008393,COc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)ccnc2cc1OCCCN1CCOCC1,test,8,1,1,413722 +neg,NEG-C008398,COc1cc2c(c(O)c1OC/C=C(\C)CC/C=C(/C)CCC=C(C)C)CN(C(CCC(=O)O)C(=O)O)C2=O,test,8,1,1,553595 +neg,NEG-C008399,COc1cc2c(c(OC)c1CC=C(C)C)C[C@H](c1ccc(O)c(CC=C(C)C)c1O)CO2,test,1,1,1,497046 +neg,NEG-C008402,COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C(=O)O)C(C)C)c(=O)cc1[C@@H](NC(C)=O)CC2,test,1,1,1,388134 +neg,NEG-C008417,COc1cc2c(cc1O)[C@H](c1ccc(O)c(O)c1)[C@@H](CO)[C@H](CO)C2,test,4,1,1,260989 +neg,NEG-C008418,COc1cc2c(cc1O)[C@H](c1ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c1)[C@@H](CO)[C@](O)(CO)C2,test,3,1,1,551621 +neg,NEG-C008435,COc1cc2c(cc1OC)CN(C(C)c1ccc(C(=O)O)o1)CC2,test,5,1,1,223131 +neg,NEG-C008450,COc1cc2nc(-c3cc(F)ccc3O)nc(N[C@@H]3CNC[C@H]3C(C)(C)O)c2cc1OC,test,5,1,1,492749 +neg,NEG-C008464,COc1cc2nccc(Oc3ccc(NC(=O)NC4CC4)c(Cl)c3)c2cc1C(N)=O,test,7,1,1,306428 +neg,NEG-C008467,COc1cc2nccc(Oc3ccc(NC(=O)c4cc5c(n(-c6ccccc6)c4=O)CCCC5=O)nc3)c2cc1OC,test,5,1,1,410151 +neg,NEG-C008478,COc1cc2ncnc(Nc3ccc(Oc4ccccc4)cc3)c2cc1OC,test,8,1,1,330494 +neg,NEG-C008488,COc1cc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c(O)c1OC,test,5,1,1,160712 +neg,NEG-C008498,COc1cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c(CC=C(C)C)c1OC,test,5,1,1,550577 +neg,NEG-C008500,COc1cc2occc2c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1CCC(=O)O,test,5,1,1,226516 +neg,NEG-C008502,COc1cc2sc(NC(=S)NC(=O)c3cc4ccccc4o3)nc2cc1Cl,test,8,1,1,527091 +neg,NEG-C008504,COc1cc[nH]c(=O)c1C(=O)Nc1cc(C2CC3CCC2C3)[nH]n1,test,8,1,1,469219 +neg,NEG-C008505,COc1cc[nH]c(=O)c1C(=O)O,test,5,1,1,433611 +neg,NEG-C008511,COc1ccc(-c2c(C)noc2NC(C)=O)cc1S(=O)(=O)NC(C)(C)C,test,5,1,1,190619 +neg,NEG-C008515,COc1ccc(-c2cc(=O)c3c(O)c(O)c(O)cc3o2)cc1,test,8,1,1,461053 +neg,NEG-C008518,COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O)cc3o2)cc1OC,test,10,1,1,205309 +neg,NEG-C008521,COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1,test,5,1,1,547109 +neg,NEG-C008524,COc1ccc(-c2cc(=O)c3c(O)cc(O)c(C4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)c3o2)cc1,test,5,1,1,399319 +neg,NEG-C008540,COc1ccc(-c2cc(CNC(=O)c3ccncc3)no2)cc1,test,3,1,1,466106 +neg,NEG-C008541,COc1ccc(-c2cc(N3CCC(C(=O)Nc4cc(Cl)ccc4C#N)CC3)ncn2)cc1,test,8,1,1,363466 +neg,NEG-C008547,COc1ccc(-c2cc3nc4c(c(=O)n3[nH]2)CCN(C(=O)Nc2ccc(C)cc2C)C4)cc1,test,7,1,1,376814 +neg,NEG-C008548,COc1ccc(-c2cc3nc4c(c(=O)n3[nH]2)CCN(S(=O)(=O)c2cccs2)C4)cc1,test,4,1,1,481966 +neg,NEG-C008576,COc1ccc(-c2cncc(C(=O)O)c2)cc1,test,5,1,1,37442 +neg,NEG-C008580,COc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1O,test,8,1,1,461103 +neg,NEG-C008583,COc1ccc(-c2coc3cc(O)ccc3c2=O)cc1O,test,8,1,1,117947 +neg,NEG-C008587,COc1ccc(-c2csc(N3C(=O)CNC3=S)n2)cc1,test,4,1,1,37177 +neg,NEG-C008614,COc1ccc(-c2ncnc(N3CCN(Cc4nc5ccccc5[nH]4)CC3)c2F)cc1,test,4,1,1,352280 +neg,NEG-C008620,COc1ccc(-c2nnc(NC(=O)N3CC(O)C(C)(C)C3)s2)cc1,test,5,1,1,143809 +neg,NEG-C008621,COc1ccc(-c2nnc(SCC(=O)CSc3nnc(-c4ccc(OC)cc4)n3C)n2C)cc1,test,1,1,1,354093 +neg,NEG-C008622,COc1ccc(-c2nnc(SCC(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)o2)cc1OC,test,5,1,1,352865 +neg,NEG-C008626,COc1ccc(-c2oc3c(CC=C(C)C)c(O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1,test,5,1,1,393249 +neg,NEG-C008627,COc1ccc(-c2oc3c(CC=C(C)C)c(O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1,test,8,1,1,498787 +neg,NEG-C008646,COc1ccc(/C(=N\NS(=O)(=O)c2ccc(C)cc2)c2ccc(OCC(C)C)cc2)cc1,test,5,1,1,378765 +neg,NEG-C008656,COc1ccc(/C=C/C(=O)O[C@H](C(=O)O)[C@](O)(Cc2ccc(O)c(O)c2)C(=O)O)cc1O,test,8,1,1,486428 +neg,NEG-C008661,COc1ccc(/C=C/c2cc(O)cc(O)c2)cc1O,test,5,1,1,88700 +neg,NEG-C008664,COc1ccc(/C=C\C(=O)O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1,test,5,1,1,144638 +neg,NEG-C008666,COc1ccc(/C=N/NC(=O)CCC2C(=O)NN=C2C)c(OC)c1,test,8,1,1,144139 +neg,NEG-C008673,COc1ccc(/C=N/NC(=O)c2csc3c2CCCC3)cc1COc1ccccc1C(N)=O,test,4,1,1,376739 +neg,NEG-C008676,COc1ccc(/C=N/NS(=O)(=O)c2ccc(Br)cc2)cc1CSCc1ccco1,test,5,1,1,279019 +neg,NEG-C008677,COc1ccc(Br)c(C(=O)N2CCC(n3cc(NC(C)=O)cn3)C2)c1,test,5,1,1,468288 +neg,NEG-C008682,COc1ccc(Br)c(C(=O)Nc2cccc(-c3nn[nH]n3)c2)c1,test,5,1,1,83028 +neg,NEG-C008685,COc1ccc(C(=O)C(CCC(=O)O)c2ccc(OC)cc2)cc1,test,5,1,1,254630 +neg,NEG-C008686,COc1ccc(C(=O)C2CCN(CC(=O)N(Cc3nc4c(c(=O)[nH]3)COCC4)CC3CC3)CC2)cc1,test,5,1,1,395360 +neg,NEG-C008692,COc1ccc(C(=O)CSc2ncnc3nc[nH]c23)cc1,test,16,1,2,509117 +neg,NEG-C008695,COc1ccc(C(=O)N2CCN(c3nnc(C)s3)CC2)c(O)c1,test,5,1,1,100840 +neg,NEG-C008699,COc1ccc(C(=O)N2CCc3nc4cc[nH]n4c(=O)c3C2)c(OC)n1,test,8,1,1,523375 +neg,NEG-C008701,COc1ccc(C(=O)NC(C)C(C)C(=O)O)c(F)c1,test,5,1,1,45280 +neg,NEG-C008709,COc1ccc(C(=O)NC2CCCC(OC(=O)Nc3ccc(F)cc3)C2)c(OC)c1,test,8,1,1,339133 +neg,NEG-C008711,COc1ccc(C(=O)NCC(=O)Nc2cc(C)cc(C)c2)cc1OC,test,8,1,1,259240 +neg,NEG-C008727,COc1ccc(C(=O)NCc2cncc(-c3cnn(C)c3)c2)cc1,test,4,1,1,473054 +neg,NEG-C008748,COc1ccc(C(=O)O)cc1NS(=O)(=O)c1cncc(F)c1,test,8,1,1,37034 +neg,NEG-C008749,COc1ccc(C(=O)O)cc1Oc1cc(C=O)ccc1O,test,5,1,1,84781 +neg,NEG-C008766,COc1ccc(C(C)Nc2ncnc3sccc23)cc1,test,5,1,1,90982 +neg,NEG-C008767,COc1ccc(C(CC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)NC(=O)C(F)(F)F)cc1,test,5,1,1,352054 +neg,NEG-C008770,COc1ccc(C(CNC(=O)C(C)C)c2c[nH]c3ccccc23)cc1,test,5,1,1,317459 +neg,NEG-C008771,COc1ccc(C(CNC(=O)CCC2NC(=O)c3ccccc3NC2=O)c2c[nH]c3ccccc23)cc1,test,8,1,1,402237 +neg,NEG-C008782,COc1ccc(C(CNC(=O)c2ccccc2OC)c2c[nH]c3ccccc23)cc1,test,5,1,1,375601 +neg,NEG-C008809,COc1ccc(C)cc1NS(=O)(=O)CCOc1ccccc1,test,1,1,1,140941 +neg,NEG-C008817,COc1ccc(C2(CNC(=O)CCC(=O)O)CCOCC2)cc1,test,8,1,1,470785 +neg,NEG-C008819,COc1ccc(C2(CNC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)Nc3ccc([N+](=O)[O-])cc3)CCCCC2)cc1,test,5,1,1,410567 +neg,NEG-C008820,COc1ccc(C2(CNC(=O)c3ccc(NC(=O)c4ccco4)cc3)CCOCC2)cc1,test,5,1,1,377272 +neg,NEG-C008825,COc1ccc(C2=NN(C(=O)C3CC3C(=O)O)C(c3ccco3)C2)cc1,test,5,1,1,246703 +neg,NEG-C008828,COc1ccc(C2C(C#N)=C(N)OC3=C2C(=O)CC(c2cccc4ccccc24)C3)cc1,test,4,1,1,390849 +neg,NEG-C008835,COc1ccc(C2C(C(=O)O)C(C(=O)O)C2c2ccc(OC)cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1,test,5,1,1,411091 +neg,NEG-C008838,COc1ccc(C2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1O,test,8,1,1,553045 +neg,NEG-C008842,COc1ccc(C2CC(=O)C=C(Nc3ccc(Cl)cc3)C2)cc1,test,8,1,1,245037 +neg,NEG-C008849,COc1ccc(C2CCCN2C(=O)CCc2nc(=O)c3ccccc3[nH]2)cc1OC,test,5,1,1,354938 +neg,NEG-C008853,COc1ccc(C2COc3cc(O)ccc3C2)c(O)c1,test,5,1,1,129018 +neg,NEG-C008863,COc1ccc(C2c3sc(=O)[nH]c3SC3C(=O)N(c4ccc(C)cc4)C(=O)C32)cc1,test,8,1,1,329402 +neg,NEG-C008868,COc1ccc(CC(=O)NCC2(O)CCOCC2)cc1OC,test,5,1,1,152103 +neg,NEG-C008872,COc1ccc(CC(=O)NNC(=O)Cc2ccc(OC)cc2)cc1,test,5,1,1,217885 +neg,NEG-C008877,COc1ccc(CC(=O)Nc2ccc(-c3nc(Cn4nc(C)cc4C)c(C)o3)cc2)cc1,test,2,1,1,377392 +neg,NEG-C008886,COc1ccc(CC(C)(C)NC[C@H](O)c2cc(O)cc3c2OCC(=O)N3)cc1,test,16,1,1,488275 +neg,NEG-C008888,COc1ccc(CC(C)(O)CNc2nc3ccccc3o2)cc1,test,5,1,1,217411 +neg,NEG-C008890,COc1ccc(CC(C)CNC(=O)N2CCn3cnnc3C2)cc1OC,test,5,1,1,233985 +neg,NEG-C008892,COc1ccc(CC(NC(C)=O)C(=O)O)cc1,test,5,1,1,450341 +neg,NEG-C008894,COc1ccc(CCC(=O)N/N=C/c2c[nH]c3ccccc23)cc1,test,8,1,1,249214 +neg,NEG-C008898,COc1ccc(CCC(=O)Nc2cc3c(cc2C)N(C)S(=O)(=O)N3C)cc1,test,6,1,1,262478 +neg,NEG-C008922,COc1ccc(CCNc2cc(=O)oc3ccccc23)cc1OC,test,8,1,1,250892 +neg,NEG-C008929,COc1ccc(CCS(=O)(=O)NCC(c2ccsc2)n2nc(C)cc2C)cc1,test,5,1,1,295156 +neg,NEG-C008933,COc1ccc(CCS(=O)(=O)Nc2ccc3c(c2)N(C(=O)c2ccccc2)CCC3)cc1,test,5,1,1,377243 +neg,NEG-C008937,COc1ccc(CCn2c(=O)c3ncccc3n(CC(=O)Nc3ccc(F)cc3)c2=O)cc1OC,test,8,1,1,494800 +neg,NEG-C008938,COc1ccc(CCn2c(C)c3c(=O)n(-c4nc5ccccc5s4)[nH]c3cc2=O)cc1,test,5,1,1,349383 +neg,NEG-C008940,COc1ccc(CN(C)C(=O)c2ccc(C(=O)O)s2)c(OC)c1,test,5,1,1,132975 +neg,NEG-C008952,COc1ccc(CNC(=O)N2CC3(C2)C(C(N)=O)CCS3(=O)=O)cc1,test,1,1,1,146034 +neg,NEG-C008956,COc1ccc(CNC(=O)NCC2(O)CCCC2)cc1OC,test,4,1,1,152579 +neg,NEG-C008960,COc1ccc(CNC(=O)c2cc(-c3cncc(C)c3)ncc2-c2nccs2)nc1OC,test,4,1,1,350200 +neg,NEG-C008968,COc1ccc(CNc2ncnc3c(C(=O)O)csc23)c(OC)c1,test,8,1,1,124459 +neg,NEG-C008981,COc1ccc(Cl)cc1-c1cc(=O)[nH]c(=S)n1CC(N)=O,test,4,1,1,507060 +neg,NEG-C008983,COc1ccc(Cl)cc1-c1n[nH]c(=S)n1-c1ccccc1,test,5,1,1,83315 +neg,NEG-C008988,COc1ccc(Cl)cc1C(=O)Nc1nnc(-c2ccnn2C(C)C)o1,test,8,1,1,125872 +neg,NEG-C008997,COc1ccc(Cl)cc1NC(=O)CSc1ccnc2c1c(=O)n(C)c(=O)n2C,test,5,1,1,205953 +neg,NEG-C009007,COc1ccc(Cl)cc1NS(=O)(=O)c1cc(-c2[nH]ncc2C(=O)N(C)C)oc1C,test,5,1,1,212706 +neg,NEG-C009010,COc1ccc(Cl)cc1S(=O)(=O)NC1(c2nc(-c3ccncc3)no2)CCCCC1,test,4,1,1,538756 +neg,NEG-C009013,COc1ccc(Cl)cc1[C@]1(F)C(=O)Nc2cc(C(F)(F)F)ccc21,test,8,1,1,460582 +neg,NEG-C009023,COc1ccc(F)cc1C(=O)Nc1cccc(-c2ncn[nH]2)c1,test,7,1,1,119238 +neg,NEG-C009029,COc1ccc(F)cc1S(=O)(=O)NCc1cccnc1-c1ccsc1,test,5,1,1,161958 +neg,NEG-C009033,COc1ccc(N(C)c2nnc(-c3ccc(NC(=O)C4CC4)cc3)s2)cc1,test,8,1,1,283254 +neg,NEG-C009053,COc1ccc(NC(=O)C(C)N2C(=O)NC3(CCCC3)C2=O)cc1OC,test,8,1,1,475838 +neg,NEG-C009055,COc1ccc(NC(=O)C(Cc2ccccc2)NC(=O)c2ccc(C)cc2)cc1,test,8,1,1,365343 +neg,NEG-C009058,COc1ccc(NC(=O)C(c2ccccc2)c2ccccc2)cn1,test,5,1,1,481860 +neg,NEG-C009060,COc1ccc(NC(=O)C2=C(C)Nc3nc(-c4cccs4)nn3C2c2ccccc2OC)cc1,test,5,1,1,375221 +neg,NEG-C009063,COc1ccc(NC(=O)C2CCC(C)(C(=O)O)C2(C)C)cc1,test,8,1,1,191977 +neg,NEG-C009066,COc1ccc(NC(=O)C2CCN(C(=O)c3nnc(C(=O)Nc4ccc(F)cc4)s3)CC2)cc1,test,4,1,1,350854 +neg,NEG-C009070,COc1ccc(NC(=O)CCC(=O)N/N=C/c2ccc(C)o2)cc1,test,8,1,1,176350 +neg,NEG-C009075,COc1ccc(NC(=O)CN2C(=O)C(C)(C)c3ccccc32)cc1,test,5,1,1,252671 +neg,NEG-C009081,COc1ccc(NC(=O)CSC2=NC3(CCN(C)CC3)N=C2c2ccccc2)cc1Cl,test,13,1,2,354409 +neg,NEG-C009084,COc1ccc(NC(=O)CSc2nc3nccnc3c(=O)n2Cc2ccc(C)cc2)cc1Cl,test,8,1,1,348921 +neg,NEG-C009092,COc1ccc(NC(=O)N2CCC(Nc3cc(C(F)(F)F)ncn3)CC2)cc1OC,test,3,1,1,258274 +neg,NEG-C009095,COc1ccc(NC(=O)N2CCCN(C3CCN(Cc4ccc(F)cc4)C3=O)CC2)cc1,test,1,1,1,369317 +neg,NEG-C009112,COc1ccc(NC(=O)Nc2cccc(-c3ccc(N4CCCCC4)nn3)c2)c(OC)c1,test,5,1,1,368329 +neg,NEG-C009118,COc1ccc(NC(=O)c2c(F)cccc2F)cc1N1CCCC1=O,test,5,1,1,203388 +neg,NEG-C009121,COc1ccc(NC(=O)c2cc(OC)c(OC)c(OC)c2)cn1,test,8,1,1,517958 +neg,NEG-C009126,COc1ccc(NC(=O)c2ccc(C(=N)N(C)C)cc2)c(C(=O)Nc2ccc(Cl)cn2)c1,test,16,1,1,350519 +neg,NEG-C009136,COc1ccc(NC(=O)c2csc3c2CCCC3)cc1NS(C)(=O)=O,test,5,1,1,180481 +neg,NEG-C009166,COc1ccc(Nc2nc(Nc3ccc(OC)cc3)nc(Sc3nncn3C)n2)cc1,test,8,1,1,283725 +neg,NEG-C009178,COc1ccc(OC(F)(F)F)c(C(=O)O)c1,test,8,1,1,444633 +neg,NEG-C009182,COc1ccc(OC)c(-c2cc(C(=O)NCc3ccc(-c4ccoc4)cc3)n(C)n2)c1,test,4,1,1,364755 +neg,NEG-C009200,COc1ccc(OC)c(NS(=O)(=O)c2ccc(Cl)nc2)c1,test,8,1,1,451219 +neg,NEG-C009216,COc1ccc(OC)c2c1cc(C(=O)N[C@@H](C)C(=O)NCCc1c[nH]c3ccccc13)n2C,test,8,1,1,378979 +neg,NEG-C009223,COc1ccc(OCC(=O)Nc2cc(=O)oc3ccccc23)cc1,test,8,1,1,202745 +neg,NEG-C009225,COc1ccc(OCC(=O)Nc2ccc(SCc3cccnc3)cc2)cc1,test,5,1,1,308680 +neg,NEG-C009231,COc1ccc(OCc2noc(CNC(=O)c3cc(C)oc3C)n2)cc1,test,4,1,1,214053 +neg,NEG-C009232,COc1ccc(OP(C)(=O)Nc2cccc(Br)c2)cc1,test,8,1,1,62776 +neg,NEG-C009238,COc1ccc(S(=O)(=O)C(CNC(=O)COc2ccc(Cl)cc2)c2ccco2)cc1,test,5,1,1,307949 +neg,NEG-C009244,COc1ccc(S(=O)(=O)N(C)Cc2ccco2)c(CC(=O)O)c1,test,2,1,1,97972 +neg,NEG-C009252,COc1ccc(S(=O)(=O)NC(=O)C2CCC(F)(F)CC2)cn1,test,6,1,1,507749 +neg,NEG-C009257,COc1ccc(S(=O)(=O)NC2CC(=O)N(C)C2)cc1C(=O)O,test,5,1,1,45776 +neg,NEG-C009263,COc1ccc(S(=O)(=O)NCCC(O)C2CC2)cc1Cl,test,8,1,1,48433 +neg,NEG-C009264,COc1ccc(S(=O)(=O)NCCC(O)c2cccn2C)c(C)c1,test,5,1,1,464009 +neg,NEG-C009266,COc1ccc(S(=O)(=O)NCCSCc2ccc(Cl)cc2Cl)cc1OC,test,8,1,1,173877 +neg,NEG-C009268,COc1ccc(S(=O)(=O)NCCc2cnoc2)cc1Cl,test,8,1,1,25067 +neg,NEG-C009290,COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCCN3C(=O)C(C)C)cc1C,test,6,1,1,488201 +neg,NEG-C009301,COc1ccc(S(C)(=O)=O)cc1C(=O)NC1CCN(Cc2ccccc2)C1=O,test,5,1,1,287275 +neg,NEG-C009305,COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1,test,5,1,1,338662 +neg,NEG-C009310,COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1OC,test,4,1,1,403685 +neg,NEG-C009324,COc1ccc2[nH]c(CN3CCC(c4ncc[nH]4)CC3)nc2n1,test,8,1,1,463195 +neg,NEG-C009328,COc1ccc2[nH]cc(CC(=O)N3CCCCC3c3ccnn3C)c2c1,test,2,1,1,293040 +neg,NEG-C009333,COc1ccc2[nH]cc(CCN3C(=O)N[C@@H](CCC(=O)O)C3=O)c2c1,test,5,1,1,176536 +neg,NEG-C009352,COc1ccc2c(=O)c(-c3c(C)cc(C)cc3C)c(O)[nH]c2c1,test,8,1,1,250635 +neg,NEG-C009353,COc1ccc2c(=O)c(C(=O)NCCc3ccccn3)c[nH]c2c1,test,8,1,1,207337 +neg,NEG-C009356,COc1ccc2c(C(=O)Nc3ccc(NC(=O)c4nn(C5CCN(C(=O)CC(C)(C)C#N)CC5)c5ccc(F)cc45)cc3Cl)cnn2c1,test,4,1,1,413671 +neg,NEG-C009377,COc1ccc2c(c1)C=C(C(=O)N1CCC(C(=O)O)CC1)CO2,test,8,1,1,524269 +neg,NEG-C009388,COc1ccc2c(c1)c(C(=O)Nc1cc(C(=O)OC(C)(C)C)ccc1F)cn2C(C)=O,test,8,1,1,352094 +neg,NEG-C009394,COc1ccc2c(c1)sc1nc(O)c(-c3ccccc3)c(=O)n12,test,5,1,1,156904 +neg,NEG-C009395,COc1ccc2c(c1OC)CN1CCc3cc4c(cc3C1C2)OCO4,test,5,1,1,285818 +neg,NEG-C009404,COc1ccc2cc(C#N)c(SCC(=O)Nc3nc4cc(C)ccc4s3)nc2c1,test,8,1,1,303766 +neg,NEG-C009406,COc1ccc2cc(C(=O)N3CCOCC3C(=O)O)cnc2c1,test,5,1,1,127698 +neg,NEG-C009407,COc1ccc2cc(C(=O)NC3CCN(c4cn(C)c(=O)n(C)c4=O)CC3)[nH]c2c1,test,5,1,1,320668 +neg,NEG-C009408,COc1ccc2cc(C(=O)NC3CN(c4ccccn4)C3)[nH]c2c1,test,8,1,1,472922 +neg,NEG-C009409,COc1ccc2cc(C(=O)NCC3(OCCO)CCCC3)[nH]c2c1,test,8,1,1,231183 +neg,NEG-C009420,COc1ccc2ccccc2c1C1NC(=O)NC2=C1C(=O)N(CCN1CCOCC1)C2,test,7,1,1,356221 +neg,NEG-C009421,COc1ccc2nc(-c3ccc(C)c(NS(=O)(=O)c4cc(C)c(C)cc4C)c3)cn2n1,test,8,1,1,353759 +neg,NEG-C009424,COc1ccc2nc(/C=C/c3cccc([N+](=O)[O-])c3)n(-c3ccc(C(=O)O)cc3)c(=O)c2c1,test,8,1,1,361678 +neg,NEG-C009426,COc1ccc2nc(C)cc(SCC(=O)Nc3csc4nc(=O)c(C)nn34)c2c1,test,5,1,1,244146 +neg,NEG-C009430,COc1ccc2nc(NC(=O)Nc3ccccc3)sc2c1,test,5,1,1,86052 +neg,NEG-C009436,COc1ccc2nc(Sc3ncccc3C(=O)O)[nH]c2c1,test,5,1,1,56717 +neg,NEG-C009446,COc1ccc2nccc(C(=O)O)c2c1,test,5,1,1,21332 +neg,NEG-C009451,COc1cccc(-c2c(C)n(Cc3c(F)cccc3C(F)(F)F)c(=O)n(C[C@H](NCCCC(=O)O)c3ccccc3)c2=O)c1F,test,29,1,1,410233 +neg,NEG-C009455,COc1cccc(-c2cc(C(=O)NC3CC3)c3ccccc3n2)c1,test,5,1,1,481837 +neg,NEG-C009470,COc1cccc(-c2nc(CC(=O)N[C@@H](CC(C)C)C(=O)O)cs2)c1OC,test,8,1,1,264514 +neg,NEG-C009482,COc1cccc(/C=N/Nc2ccccc2C(=O)O)c1OCc1ccccc1,test,5,1,1,331634 +neg,NEG-C009485,COc1cccc(C(=O)N2c3ccccc3NC(=O)CC2C)c1,test,5,1,1,210169 +neg,NEG-C009486,COc1cccc(C(=O)NC(CC(C)C)C(=O)O)c1,test,5,1,1,74689 +neg,NEG-C009488,COc1cccc(C(=O)NC2CCc3nc[nH]c3C2)c1,test,5,1,1,96087 +neg,NEG-C009492,COc1cccc(C(=O)NCC(=O)NC2CCc3cn[nH]c3C2)c1,test,5,1,1,469227 +neg,NEG-C009499,COc1cccc(C(=O)NCCn2ccnc2-c2cnccn2)c1,test,6,1,2,168760 +neg,NEG-C009509,COc1cccc(C(=O)Nc2ccc3c(c2)CCC(=O)N3CC(C)C)c1,test,6,1,1,487745 +neg,NEG-C009511,COc1cccc(C(=O)Nc2cccc(OC(=O)C3CC(=O)N(c4cc(C)cc(C)c4)C3)c2)c1,test,6,1,1,496692 +neg,NEG-C009535,COc1cccc(CC(=O)N2Cc3ccc(S(=O)(=O)Nc4cnn(C5CCC5)n4)cc3C2)c1,test,5,1,1,492465 +neg,NEG-C009538,COc1cccc(CC(=O)Nc2ccc(-c3ccn[nH]3)cc2)c1,test,5,1,1,206861 +neg,NEG-C009546,COc1cccc(CCC(=O)NC2Cc3ccccc3NC2=O)c1OC,test,4,1,1,483405 +neg,NEG-C009554,COc1cccc(CN2CCNC(=O)C2CC(=O)O)c1OC,test,5,1,1,106147 +neg,NEG-C009557,COc1cccc(CNC(=O)C2CCC(=O)NC2)c1,test,2,1,1,71564 +neg,NEG-C009566,COc1cccc(COc2cn(C)c(C(=O)NCCc3c[nH]c4ccccc34)cc2=O)c1,test,5,1,1,376708 +neg,NEG-C009569,COc1cccc(N2CC(=O)N(NC(=O)CSc3ccccc3)CC2=O)c1,test,8,1,1,249627 +neg,NEG-C009570,COc1cccc(N2CC(C(=O)Nc3cccc(C(=O)O)c3)CC2=O)c1,test,8,1,1,246725 +neg,NEG-C009600,COc1cccc(NC(=O)NCCn2ccc(C(F)(F)F)n2)c1,test,13,1,1,63535 +neg,NEG-C009604,COc1cccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)C2COc3ccccc3O2)c1,test,5,1,1,375732 +neg,NEG-C009625,COc1cccc(OCC(=O)Nc2ccc3c(c2)N(CCC(C)C)C(=O)C(C)(C)CO3)c1,test,5,1,1,495423 +neg,NEG-C009631,COc1cccc(S(=O)(=O)NCC(O)C2CCCCC2)c1,test,8,1,1,113310 +neg,NEG-C009635,COc1cccc2c(C)nc(Nc3nc(=O)cc(CSc4nnc(C)s4)[nH]3)nc12,test,5,1,1,472481 +neg,NEG-C009636,COc1cccc2c(NCc3ccccc3)nc(-n3c(N)nc4ccccc43)nc12,test,5,1,1,349429 +neg,NEG-C009645,COc1cccc2c1N(C(=O)c1csc(NC(C)=O)n1)CCC2,test,8,1,1,131008 +neg,NEG-C009647,COc1cccc2c1OCC(NC(=O)c1cc(=O)[nH]c3ccc(F)cc13)C2,test,8,1,1,276492 +neg,NEG-C009648,COc1cccc2c1OCC(NC(=O)c1cc(C)c(C(=O)O)o1)C2,test,8,1,1,169741 +neg,NEG-C009651,COc1cccc2cc(-c3nnc(SCC(=O)Nc4ccccc4C(C)C)n3N)oc12,test,8,1,1,336653 +neg,NEG-C009668,COc1ccccc1-c1cc2n(n1)Cc1ccc(NC(C)=O)cc1OC2,test,5,1,1,280224 +neg,NEG-C009672,COc1ccccc1-c1coc2cc(O)ccc2c1=O,test,16,1,1,117834 +neg,NEG-C009684,COc1ccccc1-n1c(/C=C/c2ccc(O)c(O)c2)nc2ccccc2c1=O,test,5,1,1,348182 +neg,NEG-C009685,COc1ccccc1-n1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)c1ccccc1,test,5,1,1,374001 +neg,NEG-C009687,COc1ccccc1-n1nnc(C(=O)NCCc2c[nH]c3ccccc23)c1-c1ccccn1,test,8,1,1,374637 +neg,NEG-C009691,COc1ccccc1C(=O)C(CCC(=O)O)c1ccccc1OC,test,6,1,1,254565 +neg,NEG-C009700,COc1ccccc1C(=O)Nc1cnc(-c2ccc(Cl)cc2)nc1,test,5,1,1,199826 +neg,NEG-C009701,COc1ccccc1C(=O)Nc1nnc(Cc2cccs2)o1,test,5,1,1,512479 +neg,NEG-C009702,COc1ccccc1C(CNc1ncnc2cnccc12)OC,test,4,1,1,172111 +neg,NEG-C009708,COc1ccccc1C1C2=C(CC(C)(C)CC2=O)OC2(O)CC(C)(C)CC(=O)C12,test,5,1,1,370790 +neg,NEG-C009728,COc1ccccc1CNC(=O)c1cc(=O)c(OC)cn1C,test,3,1,1,517822 +neg,NEG-C009731,COc1ccccc1CNS(=O)(=O)c1cc(-c2[nH]ncc2C(=O)N(C)C)oc1C,test,8,1,1,260561 +neg,NEG-C009738,COc1ccccc1N1CCC(CNC(=O)c2cc3c([nH]2)CCCC3)C1,test,4,1,1,322795 +neg,NEG-C009741,COc1ccccc1N1CCN(C(=O)Cc2csc(Nc3ccccc3)n2)CC1,test,5,1,1,338077 +neg,NEG-C009750,COc1ccccc1NC(=O)NCC(c1cccs1)n1cccn1,test,5,1,1,172322 +neg,NEG-C009751,COc1ccccc1NC(=O)NCCc1c[nH]c2ccccc12,test,8,1,1,473765 +neg,NEG-C009755,COc1ccccc1NC(C)C(=O)N/N=C/c1ccc(F)cc1,test,8,1,1,170967 +neg,NEG-C009764,COc1ccccc1OCC(=O)NNC(=O)Nc1ccccc1,test,8,1,1,131246 +neg,NEG-C009765,COc1ccccc1OCC(=O)NNC(=O)c1cccs1,test,5,1,1,61745 +neg,NEG-C009778,COc1ccccc1Oc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)cc1,test,5,1,1,307695 +neg,NEG-C009784,COc1ccccc1[C@@H](NC(=O)OC(C)(C)C)C(=O)O,test,5,1,1,510932 +neg,NEG-C009788,COc1ccn2ncc(C(=O)NC(Cc3ccccc3)C(N)=O)c2c1,test,13,1,1,529217 +neg,NEG-C009803,COc1cn(CC(=O)Nc2cccc(C(F)(F)F)c2)c(CO)cc1=O,test,8,1,1,123200 +neg,NEG-C009814,COc1cncc(S(=O)(=O)Nc2ccc(C(=O)O)cc2O)c1,test,8,1,1,38770 +neg,NEG-C009816,COc1cnccc1Nc1nc(-c2nn(Cc3c(F)cc(OCCO)cc3F)c3ccccc23)ncc1OC,test,1,1,1,391107 +neg,NEG-C009819,COc1coc(C(=O)Nc2nnc(C3CCCO3)s2)cc1=O,test,5,1,1,451270 +neg,NEG-C009821,COc1nc(C)cnc1NS(=O)(=O)c1cccnc1-c1ccc(-c2nnco2)cc1,test,5,1,1,242241 +neg,NEG-C009824,COc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O,test,10,1,1,16710 +neg,NEG-C009848,COc1nccc(C(=O)O)c1Cl,test,3,1,1,432802 +neg,NEG-C009858,COc1nccnc1OC1CCN(C(=O)Nc2cccs2)C1,test,5,1,1,67310 +neg,NEG-C009861,COc1nn(C)cc1C(=O)N1CCC(C(=O)Nc2ccc(Br)c(C)c2)CC1,test,4,1,1,261145 +neg,NEG-C009862,COc1nn(C)cc1C(=O)NCC(=O)NCc1cccnc1,test,2,1,1,510376 +neg,NEG-C009864,COc1nonc1NC(=O)CSc1nc2ccccc2[nH]1,test,8,1,1,505314 +neg,NEG-C009865,COc1nscc1CN(C)C(=O)C1(C(=O)O)CC1,test,5,1,1,15902 +neg,NEG-C009866,CP(=O)(O)CCC(N)C(=O)O,test,5,1,1,426976 +neg,NEG-C009870,CS(=O)(=O)C1CCCC(CC(=O)O)C1,test,4,1,1,443245 +neg,NEG-C009871,CS(=O)(=O)C1CCCN(C(=O)Cc2ccc(O)cc2)CC1,test,8,1,1,109576 +neg,NEG-C009879,CS(=O)(=O)CC1(C(=O)NC2CCCC2)COC1,test,5,1,1,18912 +neg,NEG-C009889,CS(=O)(=O)N(CC(=O)Nc1ccc(Oc2ccccc2)cc1)c1ccccc1F,test,8,1,1,541473 +neg,NEG-C009891,CS(=O)(=O)N(CC(=O)Nc1cccnc1)c1cccc(F)c1,test,8,1,1,61299 +neg,NEG-C009893,CS(=O)(=O)N(Cc1ccccc1)c1ccccc1C(=O)Nc1ccccc1C(=O)N1CCOCC1,test,7,1,1,385832 +neg,NEG-C009905,CS(=O)(=O)N1CCC(CNc2ncnc3cnccc23)CC1,test,8,1,1,74009 +neg,NEG-C009906,CS(=O)(=O)N1CCC(NC(=O)c2[nH]ncc2NC(=O)c2c(Cl)cccc2Cl)CC1,test,8,1,1,173841 +neg,NEG-C009908,CS(=O)(=O)N1CCCC(C(=O)Nc2cc(Cl)cc(Cl)c2)C1,test,10,1,1,44834 +neg,NEG-C009914,CS(=O)(=O)N1CCCCC1C(=O)O,test,8,1,1,558127 +neg,NEG-C009915,CS(=O)(=O)N1CCCN(C(C(=O)O)c2ccc(F)cc2)CC1,test,5,1,1,73270 +neg,NEG-C009919,CS(=O)(=O)N1CCN(C(=O)Cn2c(=O)cnc3ccccc32)CC1,test,4,1,1,101063 +neg,NEG-C009929,CS(=O)(=O)NC1CC(Nc2nc(-c3cccnc3)nc3c2CCC3)C1,test,5,1,1,184817 +neg,NEG-C009931,CS(=O)(=O)NCC(Cc1ccc(Cl)cc1)C(=O)O,test,5,1,1,15522 +neg,NEG-C009945,CS(=O)(=O)Nc1ccc(-c2nc(Cc3cccnc3)no2)cc1,test,8,1,1,88424 +neg,NEG-C009949,CS(=O)(=O)Nc1ccc(F)cc1C(=O)NC1CCOCC1,test,8,1,1,46781 +neg,NEG-C009956,CS(=O)(=O)Nc1nnc(NC(=O)C2CCCC(F)(F)C2)s1,test,8,1,1,502868 +neg,NEG-C009962,CS(=O)(=O)c1cc(C2(NC(=O)c3cncc4c3cnn4-c3ccc(F)cc3)CC2)ccn1,test,5,1,1,329249 +neg,NEG-C009963,CS(=O)(=O)c1cc(CNC(=O)C2(O)CCCC2)cc(C(F)(F)F)c1,test,5,1,1,98735 +neg,NEG-C009969,CS(=O)(=O)c1ccc(-c2cnc(NCc3ccco3)n3cnnc23)cc1,test,5,1,1,162823 +neg,NEG-C009970,CS(=O)(=O)c1ccc(Br)c(C(=O)Nc2ccc3c(c2)C(=O)NC3)c1,test,5,1,1,118345 +neg,NEG-C009972,CS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)c(Cl)c1,test,8,1,1,477602 +neg,NEG-C009998,CS(=O)(=O)c1nc2cc(I)c(Cl)cc2[nH]1,test,15,1,1,437257 +neg,NEG-C009999,CS(=O)(=O)c1nc2ccc(NS(=O)(=O)c3ccc(Cl)s3)cc2s1,test,8,1,1,35010 +neg,NEG-C010001,CS(=O)(=O)c1ncc(C#CCCCC(=O)O)cn1,test,5,1,1,13511 +neg,NEG-C010016,CSCCC(C(=O)Nc1ccn2nnnc2c1)n1cccc1,test,8,1,1,67567 +neg,NEG-C010028,CSCCC(NC(=O)c1ccccc1)C(=O)NCc1ccco1,test,8,1,1,180105 +neg,NEG-C010034,CSCCC(NS(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2)C(=O)O,test,8,1,1,127745 +neg,NEG-C010039,CSCC[C@@H](CO)NC(=O)c1c[nH]c2c(C(C)C)cccc2c1=O,test,5,1,1,230917 +neg,NEG-C010045,CSCC[C@H](NC(=O)CCCn1c(=O)[nH]c2ccccc2c1=O)C(=O)O,test,8,1,1,525662 +neg,NEG-C010047,CSCC[C@H](NC(=O)CCn1ccc2ccc(OCc3ccccc3)cc21)C(=O)O,test,8,1,1,547328 +neg,NEG-C010048,CSCC[C@H](NC(=O)COc1ccc2c(C)c(Cc3ccccc3)c(=O)oc2c1)C(=O)O,test,4,1,1,366884 +neg,NEG-C010058,CSCC[C@H](NC(=O)N1CCN(C(=O)c2c[nH]c3ccccc23)CC1)C(=O)O,test,5,1,1,265692 +neg,NEG-C010062,CSCC[C@H](NC(=O)[C@H](C)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O,test,5,1,1,139617 +neg,NEG-C010069,CSCC[C@H](NC(=O)c1ccc2c(ccn2C)c1)C(=O)O,test,5,1,1,99225 +neg,NEG-C010090,CSc1ccc2nc(NC(=O)CCOc3ccccc3)sc2c1,test,5,1,1,164705 +neg,NEG-C010102,CSc1n[nH]c(-c2ccc(Cl)cc2Cl)n1,test,8,1,1,444434 +neg,NEG-C010114,CSc1nc(N)nc(SCC(=O)c2ccc3c(c2)OCO3)c1C#N,test,5,1,1,456048 +neg,NEG-C010115,CSc1nc(NCCCn2ccnc2)cc(C(C)(C)C)n1,test,12,1,2,113025 +neg,NEG-C010127,CSc1nc2sc3c(c2c(=O)[nH]1)CCCC3,test,4,1,1,13537 +neg,NEG-C010135,CSc1ncccc1C(=O)NCC(C)(O)Cc1ccsc1,test,8,1,1,99122 +neg,NEG-C010143,CSc1nnc(NC(=O)CSc2nc(C)cs2)s1,test,5,1,1,439707 +neg,NEG-C010145,CSc1nnc(NC(=O)CSc2nnnn2C)s1,test,8,1,1,434440 +neg,NEG-C010151,CSc1nsc(SCC(=O)Nc2nncs2)n1,test,10,1,1,433240 +neg,NEG-C010155,C[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)n1nnc2ccccc2c1=O,test,5,1,1,478642 +neg,NEG-C010167,C[C@@H](COCCC(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1)Nc1cn[nH]c(=O)c1C(F)(F)F,test,5,1,1,288967 +neg,NEG-C010213,C[C@@H](c1ccc(-c2ccccc2)c(F)c1)c1cc(/N=C(\N)N2CCOCC2)on1,test,5,1,1,335708 +neg,NEG-C010218,C[C@@H]1C(=O)OC[C@H]2C(C(=O)O)=C[C@@H]3CC(C)(C)C[C@]312,test,8,1,1,107447 +neg,NEG-C010221,C[C@@H]1C(=O)O[C@H]2[C@@H](O)[C@]34[C@@H]5OC(=O)[C@]3(O[C@@H]3OC(=O)[C@H](O)[C@@]34[C@H](C(C)(C)C)[C@H]5O)[C@@]12O,test,16,1,1,293876 +neg,NEG-C010233,C[C@@H]1CCC[C@H](C)N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,test,5,1,1,75092 +neg,NEG-C010252,C[C@@H]1CN(Cc2cn(-c3ccc4nc[nH]c4c3)nn2)C[C@H](C)O1,test,8,1,1,463178 +neg,NEG-C010254,C[C@@H]1CN(c2cc(-c3n[nH]c4ccc(OC5(C)CC5)cc34)ncn2)C[C@H](C)O1,test,5,1,1,320554 +neg,NEG-C010256,C[C@@H]1CN2c3c(cc4c(N5C(=O)OC[C@@H]5C)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1,test,4,1,1,333874 +neg,NEG-C010269,C[C@@H]1N[C@H]2N(C1=O)c1ccccc1[C@@]2(O)C[C@@H]1C(=O)N[C@@H](C)c2nc3ccccc3c(=O)n21,test,5,1,1,364927 +neg,NEG-C010280,C[C@@H]1O[C@@H](OC2C(Oc3cc(O)c4c(c3)OC(c3ccc(O)cc3)CC4=O)OC(CO)C(O)C2O)[C@H](O)[C@H](O)[C@H]1O,test,5,1,1,394781 +neg,NEG-C010285,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OCCc3ccc(O)c(O)c3)[C@H](O)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O,test,11,1,1,415354 +neg,NEG-C010289,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](OC(=O)/C=C/c3ccc(O)cc3)[C@@H](O[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O,test,4,1,1,423193 +neg,NEG-C010296,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,test,6,1,1,410887 +neg,NEG-C010297,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,test,6,1,1,412933 +neg,NEG-C010299,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,test,6,1,1,412953 +neg,NEG-C010302,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4c(=O)cc(-c5ccc(O)c(O)c5)oc4c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,test,4,1,1,393457 +neg,NEG-C010306,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(O)c(O)c3)CC4=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,test,5,1,1,394824 +neg,NEG-C010307,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)cc4c3C(=O)C(O)(Cc3ccc(O)cc3)O4)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,test,8,1,1,394839 +neg,NEG-C010311,C[C@@H]1O[C@@H](O[C@@H]2C(=O)c3c(O)cc(O)cc3O[C@H]2c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O,test,8,1,1,314529 +neg,NEG-C010317,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O,test,6,1,1,403588 +neg,NEG-C010320,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](COC(=O)/C=C/c3ccc(O)c(O)c3)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,test,6,1,1,403563 +neg,NEG-C010337,C[C@@H]1O[C@@H](O[C@H]2[C@@H](OC(=O)[C@]34CCC(C)(C)CC3C3=CCC5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(C(=O)O)C6CC[C@@]5(C)[C@]3(C)CC4)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O,test,4,1,1,557119 +neg,NEG-C010338,C[C@@H]1O[C@@H](O[C@H]2[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)[C@H](O)[C@H](O)[C@H]1OC(=O)/C=C/c1ccc(O)cc1,test,5,1,1,406781 +neg,NEG-C010356,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@](CO)(C(=O)O)C6CC[C@@]5(C)[C@]3(C)C[C@H]4O)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H]1O,test,4,1,1,426414 +neg,NEG-C010381,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(O)c(O)c3)CC4=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,test,6,1,1,394873 +neg,NEG-C010382,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(O)cc3)CC4=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,test,4,1,1,394811 +neg,NEG-C010383,C[C@@H]1O[C@@H](Oc2c(-c3cc(O)c(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O,test,7,1,1,309568 +neg,NEG-C010386,C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,test,5,1,1,393924 +neg,NEG-C010388,C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](O)[C@H]1O,test,5,1,1,397760 +neg,NEG-C010395,C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](OC(=O)/C=C/c2ccc(O)cc2)[C@H]1OC(=O)/C=C/c1ccc(O)cc1,test,8,1,1,499429 +neg,NEG-C010396,C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O,test,8,1,1,393741 +neg,NEG-C010397,C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O[C@@H]2O[C@H](COC(=O)/C=C/c3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O,test,5,1,1,415805 +neg,NEG-C010401,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,test,8,1,1,309329 +neg,NEG-C010423,C[C@@]1(C(=O)O)CC[C@]2(C)CC[C@]3(C)C4=CC(=O)c5cc(O)c(O)cc5[C@]4(C)CC[C@@]3(C)[C@@H]2C1,test,5,1,1,400328 +neg,NEG-C010429,C[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn4cc(C#N)cn4)CC[C@@H]32)C1,test,6,1,1,382131 +neg,NEG-C010448,C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,test,12,1,1,389952 +neg,NEG-C010450,C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,test,6,1,1,390145 +neg,NEG-C010457,C[C@H](CCC(=O)O)C[C@H](C)C[C@H](C)C(=O)/C=C(\O)[C@H](C)C[C@H](C)C/C=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)C[C@@H]1CC[C@@](C)([C@H]2CC[C@@](C)([C@@H](C)O)O2)O1,test,4,1,1,556000 +neg,NEG-C010464,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,test,19,1,1,372812 +neg,NEG-C010467,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,test,5,1,1,372781 +neg,NEG-C010475,C[C@H](CCOc1cccc(CC(=O)O)c1)N(Cc1cccc(C(F)(F)F)c1Cl)CC(c1ccccc1)c1ccccc1,test,8,1,1,413681 +neg,NEG-C010477,C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C,test,3,1,1,428003 +neg,NEG-C010479,C[C@H](CN(C)C)Oc1nc(Nc2cc3cccc(Cl)c3cn2)cnc1C#N,test,5,1,1,248430 +neg,NEG-C010488,C[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O,test,8,1,1,29341 +neg,NEG-C010498,C[C@H](NC(=O)C1CCN(C)C(=O)C1)c1nc2ccccc2[nH]1,test,8,1,1,519085 +neg,NEG-C010500,C[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O,test,5,1,1,436096 +neg,NEG-C010503,C[C@H](NC(=O)CN)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O,test,4,1,1,556042 +neg,NEG-C010506,C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1,test,5,1,1,547297 +neg,NEG-C010510,C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)O,test,8,1,1,508418 +neg,NEG-C010525,C[C@H](NP(=O)(OC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@@H]1O)Oc1cccc2ccccc12)C(=O)OCc1ccccc1,test,8,1,1,402374 +neg,NEG-C010529,C[C@H](Nc1cc(-c2cnn(C)c2)cc(Nc2cnccn2)n1)c1ccc(F)cc1,test,4,1,1,308360 +neg,NEG-C010549,C[C@H](Oc1ccc2ccccc2c1)C(=O)O,test,8,1,1,39034 +neg,NEG-C010554,C[C@H](c1ccnc(Nc2nc3ccc(-c4cc(N(C)C)ncn4)cc3[nH]2)c1)N1CCN(C(=O)CC(F)(F)F)CC1,test,5,1,1,393115 +neg,NEG-C010556,C[C@H]1C(=O)N2c3ccccc3[C@@]3(O)C[C@@H]4C(=O)N[C@](C)(c5nc6ccccc6c(=O)n54)N1[C@@H]23,test,5,1,1,363219 +neg,NEG-C010564,C[C@H]1CN(C(=O)CCc2c[nH]c3ccccc23)C[C@@H]1C(=O)O,test,8,1,1,179758 +neg,NEG-C010570,C[C@H]1CN(c2ncnc3nc[nH]c23)CCN1S(C)(=O)=O,test,5,1,1,17728 +neg,NEG-C010571,C[C@H]1CNC(=O)c2cnn3ccc(nc23)N[C@H](C)c2cc(F)ccc2O1,test,5,1,1,209768 +neg,NEG-C010572,C[C@H]1COCCN1c1nc(NCc2cccnc2C(F)(F)F)c2cccnc2n1,test,5,1,1,533287 +neg,NEG-C010573,C[C@H]1CO[C@@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12,test,16,1,1,243095 +neg,NEG-C010574,C[C@H]1C[C@@H](n2c(Nc3ccc(OC(F)(F)F)cc3)nc3cc(CCC(=O)O)ccc32)CC(C)(C)C1,test,6,1,1,387135 +neg,NEG-C010580,C[C@H]1Cc2c(C(=O)N3CCC(c4c[nH]c5ncccc45)CC3)n[nH]c2[C@@H](C)O1,test,5,1,1,320507 +neg,NEG-C010593,C[C@H]1O[C@@H](O[C@H]2[C@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)O[C@@H](CO)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,test,8,1,1,393688 +neg,NEG-C010598,C[C@H]1[C@H](C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C(=O)O)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@H]12,test,4,1,1,421030 +neg,NEG-C010611,C[C@]1(C(=O)N(CCCC(=O)O)Cc2cccc(Cl)c2)CCN1C(=O)c1csc2ccccc12,test,5,1,1,376473 +neg,NEG-C010612,C[C@]1(C(=O)NS(=O)(=O)Cc2cccc(Cl)c2)C[C@H]2CC[C@@H]1O2,test,8,1,1,458602 +neg,NEG-C010613,C[C@]1(C(=O)O)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1,test,6,1,1,556080 +neg,NEG-C010628,C[C@]12C=CC(=O)N[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)Nc3cc(C(F)(F)F)ccc3C(F)(F)F)CC[C@@H]12,test,13,1,1,552157 +neg,NEG-C010636,C[C@]12CC[C@@H]3c4ccc(OS(=O)(=O)O)cc4CC[C@H]3[C@@H]1CCC2=O,test,37,1,1,226621 +neg,NEG-C010641,C[S+]([O-])CCC(N)C(=O)O,test,4,1,1,426889 +neg,NEG-C010650,C[S+]([O-])c1cccc(NS(=O)(=O)c2ccc(F)c3ncccc23)c1,test,5,1,1,119173 +neg,NEG-C010657,Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NCC(O)CN1CCOCC1,test,5,1,1,492744 +neg,NEG-C010660,Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)N[C@H]1CCN(C(=O)N(C)C)C1,test,8,1,1,355611 +neg,NEG-C010665,Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NCC(C)N1CCN(C)CC1,test,6,1,1,272057 +neg,NEG-C010666,Cc1[nH]c(=O)c(C#N)c(C)c1CSc1nnc(-c2ccccc2)n1Cc1ccccc1,test,4,1,1,363317 +neg,NEG-C010670,Cc1[nH]c(=O)c(C(=O)O)cc1-c1ccccc1,test,8,1,1,37426 +neg,NEG-C010677,Cc1[nH]c(SCc2ccccc2F)nc(=O)c1CC(=O)N1CCc2ccccc2C1,test,5,1,1,350740 +neg,NEG-C010678,Cc1[nH]c2c(C)cccc2c(=O)c1CN1CC2(C)CC1CC(C)(C)C2,test,10,1,2,344980 +neg,NEG-C010680,Cc1[nH]c2c(ccc3ccccc32)c(=O)c1CN1CC(C)OC(C)C1,test,10,1,2,317438 +neg,NEG-C010681,Cc1[nH]c2cc(=O)[nH]n2c(=O)c1CCC(=O)N[C@H](CO)C(C)C,test,1,1,1,111224 +neg,NEG-C010694,Cc1[nH]c2ccccc2c1C1CCC(=O)N1Cc1ccccc1,test,5,1,1,282107 +neg,NEG-C010696,Cc1[nH]c2ccccc2c1CC(=O)NC(CC(C)C)c1nnc2ccccn12,test,1,1,1,339937 +neg,NEG-C010698,Cc1[nH]c2ccccc2c1C[C@H](NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](C)C(=O)O,test,5,1,1,322349 +neg,NEG-C010699,Cc1[nH]c2ccccc2c1Cc1nc2ccccc2n1CC(C)O,test,8,1,1,538909 +neg,NEG-C010701,Cc1[nH]c2ccccc2c1SCC(=O)Nc1ccc(F)cc1,test,8,1,1,522230 +neg,NEG-C010712,Cc1[nH]nc(-c2ccc(Cl)cc2)c1CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,test,5,1,1,349665 +neg,NEG-C010731,Cc1[nH]nc2ncc(C(=O)Nc3ccc(Oc4ccncc4)c(Cl)c3)cc12,test,8,1,1,239187 +neg,NEG-C010734,Cc1[nH]ncc1C(=O)N1CCCC1c1cccnc1,test,5,1,1,66916 +neg,NEG-C010741,Cc1[nH]ncc1CNC(=O)NC1CCC(c2ccccc2)CC1,test,5,1,1,476046 +neg,NEG-C010758,Cc1c(Br)cc(NCC(=O)N/N=C/c2cc([N+](=O)[O-])ccc2O)cc1Br,test,5,1,1,119704 +neg,NEG-C010763,Cc1c(C#N)cccc1C(=O)Nc1cn[nH]c1-c1ccccc1F,test,8,1,1,199057 +neg,NEG-C010768,Cc1c(C(=O)N2CCCC2c2cccn2C)cccc1S(N)(=O)=O,test,8,1,1,183604 +neg,NEG-C010774,Cc1c(C(=O)NC2CCC(=O)NC2=O)cccc1[N+](=O)[O-],test,8,1,1,40590 +neg,NEG-C010792,Cc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cn(CCO)c1-c1ccccc1C(F)(F)F,test,12,1,1,489460 +neg,NEG-C010794,Cc1c(C(=O)Nc2cccc(C(=O)Nc3ccncc3)c2)cnn1-c1ccc(=O)[nH]n1,test,8,1,1,304458 +neg,NEG-C010805,Cc1c(C(=O)O)cnc2ccnn12,test,8,1,1,437993 +neg,NEG-C010829,Cc1c(C)c2ccc(OC(C)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)c(C)c2oc1=O,test,5,1,1,385247 +neg,NEG-C010857,Cc1c(CCC(=O)N[C@H](CSCc2ccccc2)C(=O)O)c(=O)oc2c(C)c(O)ccc12,test,8,1,1,366876 +neg,NEG-C010860,Cc1c(CCC(=O)O)ccc(OCc2cc(Cl)cc3c2OC(C)(C)C3)c1C,test,5,1,1,339027 +neg,NEG-C010863,Cc1c(CNC(=O)C2CCN(C)C(=O)C2)oc2ccc(F)cc12,test,5,1,1,174731 +neg,NEG-C010866,Cc1c(CNc2ncnc3ccc(F)cc23)cnn1C,test,5,1,1,61333 +neg,NEG-C010876,Cc1c(Cl)c(C(=O)NNC(=S)Nc2ccc(F)cc2)nn1C,test,8,1,1,39392 +neg,NEG-C010878,Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)NCC1CCCO1,test,7,1,1,505798 +neg,NEG-C010880,Cc1c(Cl)c(C(F)F)nn1C(C)C(=O)O,test,8,1,1,438713 +neg,NEG-C010889,Cc1c(Cl)cccc1NC(=O)c1ccc(-n2ccnc2)nn1,test,5,1,1,83400 +neg,NEG-C010890,Cc1c(Cl)cccc1NC(CC(=O)c1ccccc1)C(=O)O,test,5,1,1,163665 +neg,NEG-C010897,Cc1c(Cl)cnn1C(C)C(=O)O,test,7,1,1,434105 +neg,NEG-C010901,Cc1c(F)cccc1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)[C@H]2CCCNC2)c1O,test,5,1,1,534279 +neg,NEG-C010913,Cc1c(NC(=O)NC(CCO)c2cccs2)nnn1Cc1ccccc1F,test,8,1,1,216867 +neg,NEG-C010925,Cc1c(NC(=O)c2ccc3c(c2)CCO3)cccc1C(=O)N1CCOCC1,test,5,1,1,542128 +neg,NEG-C010933,Cc1c(O)c(C(=O)O)c(O)c2c1[C@H](C)[C@@H](C)OC2=O,test,8,1,1,42683 +neg,NEG-C010951,Cc1c(OCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)ccc2c3c(c(=O)oc12)CCC3,test,8,1,1,384165 +neg,NEG-C010955,Cc1c(OCC(F)(F)F)ccnc1C[S@@+]([O-])c1nc2ccccc2[nH]1,test,5,1,1,120468 +neg,NEG-C010961,Cc1c(Sc2nc3ccccc3s2)c(=O)[nH]c2cc3c(cc12)OCO3,test,5,1,1,198410 +neg,NEG-C010967,Cc1c[nH]c(/C=C2\C(=O)Nc3ccccc32)c1CCC(=O)O,test,5,1,1,164749 +neg,NEG-C010968,Cc1c[nH]c(=O)c(CNC(=O)NC2CCN(CC(F)(F)F)C2)c1,test,8,1,1,454918 +neg,NEG-C010972,Cc1c[nH]cc(C(=O)O)c1=O,test,8,1,1,433349 +neg,NEG-C010974,Cc1cc(-c2c(C)sc(C)c2S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)n[nH]1,test,7,1,1,288817 +neg,NEG-C010998,Cc1cc(-c2nnc(C3CCC3)o2)c(C)n1CC(=O)NCc1ccccc1C(F)(F)F,test,5,1,1,490092 +neg,NEG-C011010,Cc1cc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)C2c2ccncc2)ccc1OCc1ccccc1,test,5,1,1,408847 +neg,NEG-C011014,Cc1cc(=O)[nH]c(-c2cccc(NC(=O)c3cn(CCCC#N)nn3)c2)n1,test,8,1,1,528905 +neg,NEG-C011018,Cc1cc(=O)[nH]c(N2CCCC(Nc3cnccn3)C2)n1,test,5,1,1,72524 +neg,NEG-C011024,Cc1cc(=O)[nH]cc1C(=O)O,test,5,1,1,433384 +neg,NEG-C011030,Cc1cc(=O)c(OCC(=O)Nc2ccc3nc(CO)[nH]c3c2)cn1C,test,5,1,1,172733 +neg,NEG-C011032,Cc1cc(=O)c(OCc2ccccc2F)cn1CC(=O)NC(C)C,test,8,1,1,474679 +neg,NEG-C011036,Cc1cc(=O)c2c(O)cc(O)cc2o1,test,5,1,1,8669 +neg,NEG-C011042,Cc1cc(=O)n(CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c2ccccc12,test,5,1,1,350025 +neg,NEG-C011043,Cc1cc(=O)n2c(n1)SCC2CC(=O)Nc1ccc(F)c(F)c1,test,5,1,1,85455 +neg,NEG-C011052,Cc1cc(=O)nc(SCC(=O)N2CCN(c3ccccc3)CC2)[nH]1,test,5,1,1,524920 +neg,NEG-C011055,Cc1cc(=O)nc(SCC(=O)c2cccc3ccccc23)[nH]1,test,8,1,1,465810 +neg,NEG-C011059,Cc1cc(=O)oc2c(C)c(OCc3n[nH]c(=S)o3)ccc12,test,10,1,2,509066 +neg,NEG-C011071,Cc1cc(=O)oc2cc(O)c(O)cc12,test,8,1,1,8656 +neg,NEG-C011075,Cc1cc(=O)oc2cc(OC(C)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)ccc12,test,8,1,1,363812 +neg,NEG-C011080,Cc1cc(Br)c(S(=O)(=O)Nc2ccncc2)cc1C,test,10,1,1,39112 +neg,NEG-C011083,Cc1cc(Br)ccc1NC(=O)C1CCN(C(=O)c2cccn2-c2cccnc2)CC1,test,8,1,1,351780 +neg,NEG-C011089,Cc1cc(C#N)c(=O)[nH]c1C(=O)NCCCC(C)C,test,8,1,1,73363 +neg,NEG-C011094,Cc1cc(C(=O)N(CCC(=O)O)Cc2ccccc2)ncn1,test,5,1,1,130938 +neg,NEG-C011097,Cc1cc(C(=O)N2CC(C(=O)Nc3ccc(F)c(Cl)c3)C2)no1,test,10,1,2,85156 +neg,NEG-C011100,Cc1cc(C(=O)N2CCC(CO)(c3ccccc3)C2)c2c(C)[nH]nc2n1,test,5,1,1,287531 +neg,NEG-C011102,Cc1cc(C(=O)N2CCC(NC(=O)c3ccccc3C)CC2)n[nH]1,test,8,1,1,225136 +neg,NEG-C011105,Cc1cc(C(=O)N2CCC(c3nc(-c4ccccc4)n[nH]3)CC2)nn1C,test,6,1,1,260628 +neg,NEG-C011106,Cc1cc(C(=O)N2CCCC(C(=O)NC3CC3)C2)c2[nH]ncc2c1,test,7,1,1,225123 +neg,NEG-C011111,Cc1cc(C(=O)N2CCCN(c3ccc(Cl)c(Cl)c3)CC2)n[nH]1,test,5,1,1,133164 +neg,NEG-C011118,Cc1cc(C(=O)N2CCc3[nH]cnc3C2c2cccnc2)oc1C,test,5,1,1,472835 +neg,NEG-C011119,Cc1cc(C(=O)N2Cc3ccccc3C[C@H]2C(N)=O)cc(=O)[nH]1,test,8,1,1,167552 +neg,NEG-C011124,Cc1cc(C(=O)NC(C)C2CCCO2)cc(C)c1OCC(=O)O,test,5,1,1,470749 +neg,NEG-C011128,Cc1cc(C(=O)NC2CC(n3cncn3)C2)ccc1F,test,5,1,1,63794 +neg,NEG-C011133,Cc1cc(C(=O)NC2CN(c3ncnc4ccsc34)C2)n(C)n1,test,8,1,1,94549 +neg,NEG-C011135,Cc1cc(C(=O)NCC(C)(O)C(=O)O)c2c(C)noc2n1,test,8,1,1,43719 +neg,NEG-C011138,Cc1cc(C(=O)NCC(O)(c2ccoc2)c2cccs2)c(C)o1,test,5,1,1,169637 +neg,NEG-C011160,Cc1cc(C(=O)NNC(=S)NC(=O)c2ccccc2I)n[nH]1,test,8,1,1,38414 +neg,NEG-C011167,Cc1cc(C(=O)Nc2cc(Nc3ccc4c(/C=C/c5ccccn5)n[nH]c4c3)ccc2F)n(C)n1,test,5,1,1,495536 +neg,NEG-C011172,Cc1cc(C(=O)Nc2ccc(OC(F)F)c(F)c2)nn1-c1ccccc1,test,5,1,1,200029 +neg,NEG-C011174,Cc1cc(C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)ccc1F,test,8,1,1,213145 +neg,NEG-C011181,Cc1cc(C(=O)Nc2nc3c(C)ccc(C)c3s2)n(C(C)C)n1,test,6,1,1,181349 +neg,NEG-C011194,Cc1cc(C(=O)O)c2c(C)nn(C)c2n1,test,5,1,1,1453 +neg,NEG-C011203,Cc1cc(C(=O)O)ccc1-c1ccc(/C=N/NC(=S)NCc2ccccc2)o1,test,5,1,1,307290 +neg,NEG-C011222,Cc1cc(C(C)(C)C)cc(S(=O)(=O)Nc2ccc(C(=O)N3CCOCC3)cc2)c1C,test,8,1,1,359219 +neg,NEG-C011225,Cc1cc(C(F)(F)F)ccc1S(=O)(=O)NC1CCN(CC(=O)O)CC1,test,8,1,1,458986 +neg,NEG-C011236,Cc1cc(C(F)(F)F)nn1CCC(=O)O,test,8,1,1,438756 +neg,NEG-C011255,Cc1cc(C)c(/C=N/NC(=O)c2cccc(Cl)c2)c(C)c1,test,5,1,1,467370 +neg,NEG-C011258,Cc1cc(C)c(C#N)c(SCCC(=O)Nc2ccc(F)cc2)n1,test,7,1,1,164224 +neg,NEG-C011294,Cc1cc(C)c(NC(=O)CSc2nnc(COc3c(C)cccc3C)o2)c(C)c1,test,8,1,1,339577 +neg,NEG-C011303,Cc1cc(C)c(S(=O)(=O)N2CCN(CCC(=O)O)CC2)s1,test,5,1,1,51190 +neg,NEG-C011308,Cc1cc(C)c(S(=O)(=O)NCCC(O)c2cccn2C)cc1C,test,8,1,1,192760 +neg,NEG-C011310,Cc1cc(C)c(S(=O)(=O)Nc2cc3c4c(c2)C(C)C(=O)N4CCC3)c(C)c1,test,5,1,1,317678 +neg,NEG-C011320,Cc1cc(C)c2[nH]cc(C(=O)O)c(=O)c2c1,test,5,1,1,23143 +neg,NEG-C011321,Cc1cc(C)c2c(-n3cccc3)c(C(=O)O)sc2n1,test,10,1,1,58029 +neg,NEG-C011331,Cc1cc(C)c2cc(C(=O)O)sc2n1,test,5,1,1,9708 +neg,NEG-C011335,Cc1cc(C)c2sc(NC(=O)c3ccc4ccccc4c3)nc2n1,test,4,1,1,240409 +neg,NEG-C011338,Cc1cc(C)cc(C(=O)N(NC(=O)c2ccc3c(c2C)CCCO3)C(C)(C)C)c1,test,5,1,1,370153 +neg,NEG-C011343,Cc1cc(C)cc(C(=O)NCC(=O)NCc2ccccc2-n2ccnc2)c1,test,8,1,1,313594 +neg,NEG-C011368,Cc1cc(C)cc(NC(=O)NC2CCN(c3ccccc3)C2=O)c1,test,8,1,1,255865 +neg,NEG-C011381,Cc1cc(C)cc(Nc2nccc(Nc3ccc(C(=O)O)cc3)n2)c1,test,5,1,1,247031 +neg,NEG-C011388,Cc1cc(C)n(-c2cc(NCCNC(=O)c3sc(-c4ccccc4)nc3C)ncn2)n1,test,8,1,1,336824 +neg,NEG-C011391,Cc1cc(C)n(-c2ccc(C(=O)Nc3ccc(O)cc3)cn2)n1,test,8,1,1,466918 +neg,NEG-C011392,Cc1cc(C)n(-c2ccc(C(=O)O)cc2F)n1,test,8,1,1,449090 +neg,NEG-C011407,Cc1cc(C)n(CC(=O)NC[C@H]2CC[C@@H](c3ncn[nH]3)O2)n1,test,5,1,1,76112 +neg,NEG-C011419,Cc1cc(C)n(Cc2cccc(C(=O)Nc3c(C)n[nH]c3C)c2)n1,test,5,1,1,221856 +neg,NEG-C011424,Cc1cc(C)n2c1C=C1C=CC(CCC(=O)NCCN3CCN(C/C=C/C(=O)N4CCCC(n5nc(-c6ccc(Oc7ccccc7)cc6)c6c(N)ncnc65)C4)CC3)=[N+]1[B-]2(F)F,test,3,1,1,422841 +neg,NEG-C011430,Cc1cc(C)n2nc(SCc3nnc(SCc4ccccc4)n3N)nc2n1,test,5,1,1,173548 +neg,NEG-C011438,Cc1cc(C)nc(NS(=O)(=O)c2ccc(Nc3nc(-c4sc(N)nc4C)cs3)cc2)n1,test,5,1,1,250511 +neg,NEG-C011440,Cc1cc(C)nc(SCC(=O)Nc2ncc(Cc3cccc(OCc4cn(Cc5ccccc5)nn4)c3)s2)n1,test,5,1,1,398294 +neg,NEG-C011445,Cc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)NCC(=O)NCC(F)(F)F,test,5,1,1,544366 +neg,NEG-C011468,Cc1cc(CSc2ccccc2C(=O)NCCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])on1,test,8,1,1,306676 +neg,NEG-C011470,Cc1cc(Cc2cc(C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1,test,8,1,1,360320 +neg,NEG-C011473,Cc1cc(Cl)cc(Cl)c1OCC(=O)Nc1[nH]ncc1C#N,test,16,1,2,35782 +neg,NEG-C011485,Cc1cc(Cl)ccc1OCC(=O)NCCc1nc2ccccc2[nH]1,test,8,1,1,208803 +neg,NEG-C011511,Cc1cc(F)cc(S(=O)(=O)N2CCOCC2C(=O)O)c1,test,8,1,1,449784 +neg,NEG-C011513,Cc1cc(F)cc2[nH]c(C(=O)O)cc12,test,8,1,1,7921 +neg,NEG-C011514,Cc1cc(F)cc2c1CN(S(=O)(=O)c1ccc3[nH]c(=O)ccc3c1)CC2,test,8,1,1,243472 +neg,NEG-C011520,Cc1cc(F)ccc1NS(=O)(=O)c1cc(-c2cc(C(F)(F)F)on2)sc1C,test,8,1,1,117360 +neg,NEG-C011526,Cc1cc(F)ccc1S(=O)(=O)NCCn1nc(-c2cccnc2)cc1C,test,8,1,1,213295 +neg,NEG-C011530,Cc1cc(F)ccc1S(=O)(=O)Nc1ccc2c(c1)N(C(=O)c1cccs1)CCC2,test,4,1,1,306718 +neg,NEG-C011546,Cc1cc(N2CCC(CNS(=O)(=O)c3ccccc3)CC2)ccn1,test,6,1,1,227837 +neg,NEG-C011547,Cc1cc(N2CCC(NC(=O)Nc3ccc(F)cc3)C2=O)ccc1F,test,8,1,1,528539 +neg,NEG-C011577,Cc1cc(NC(=O)CN(C)c2nc3c(F)cccc3s2)no1,test,2,1,1,509468 +neg,NEG-C011583,Cc1cc(NC(=O)COC(=O)c2cccc(NC(=O)C(F)(F)F)c2)no1,test,8,1,1,83582 +neg,NEG-C011585,Cc1cc(NC(=O)CSc2nc3cc(C)c(C)cc3[nH]2)no1,test,13,1,2,94076 +neg,NEG-C011590,Cc1cc(NC(=O)Cc2ccc(F)c(Cl)c2)n(C2CCCCC2)n1,test,4,1,1,220015 +neg,NEG-C011594,Cc1cc(NC(=O)Cn2cnc3c(cnn3C)c2=O)n(Cc2ccccc2)n1,test,8,1,1,250495 +neg,NEG-C011596,Cc1cc(NC(=O)Cn2cncn2)n(C(C)(C)C)n1,test,8,1,1,31711 +neg,NEG-C011601,Cc1cc(NC(=O)N2CCC(NC(=O)C3CCOCC3)CC2)on1,test,7,1,1,152939 +neg,NEG-C011611,Cc1cc(NC(=O)NC2CCN(c3ccccn3)CC2)on1,test,5,1,1,103714 +neg,NEG-C011613,Cc1cc(NC(=O)N[C@H]2Cc3ccccc3[C@H]2C)c(N(C)C)nn1,test,8,1,1,228954 +neg,NEG-C011616,Cc1cc(NC(=O)Nc2ccc(N(C)C)cc2)c2cc(F)cc(F)c2n1,test,7,1,1,245107 +neg,NEG-C011618,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)C(C)C)no1,test,5,1,1,183385 +neg,NEG-C011623,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2)no1,test,5,1,1,280242 +neg,NEG-C011625,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2Cl)no1,test,5,1,1,537575 +neg,NEG-C011628,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2c(C)noc2C)no1,test,8,1,1,219336 +neg,NEG-C011640,Cc1cc(NC(=O)c2cccn(Cc3ccccc3C)c2=O)c2ccccc2n1,test,5,1,1,362978 +neg,NEG-C011644,Cc1cc(NC(=O)c2ccncc2)ccc1NC(=O)c1ccccc1,test,8,1,1,276656 +neg,NEG-C011654,Cc1cc(NC2CN(c3cc(C(F)(F)F)ccn3)C2)ncn1,test,8,1,1,61072 +neg,NEG-C011660,Cc1cc(NC[C@H]2CC[C@@H](c3ncn[nH]3)O2)nc(C2CC2)n1,test,5,1,1,107157 +neg,NEG-C011663,Cc1cc(NCc2cccnc2)n2ncc(-c3ccc(Cl)cc3)c2n1,test,3,1,1,240969 +neg,NEG-C011668,Cc1cc(NS(=O)(=O)c2ccc(N3CCCC3=O)cc2)no1,test,5,1,1,64336 +neg,NEG-C011690,Cc1cc(Nc2ncc3c(n2)N(C)C(=O)N(c2cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc2C)C3)n(C)n1,test,8,1,1,391339 +neg,NEG-C011694,Cc1cc(O)c(C(C)C)cc1N=O,test,8,1,1,3740 +neg,NEG-C011698,Cc1cc(O)c(Cc2c(O)cc(C)c(C=O)c2O)c(O)c1C,test,8,1,1,173610 +neg,NEG-C011701,Cc1cc(O)c2c(=O)c3c(O)cc(O)c4c5c(O)cc(O)c6c(=O)c7c(O)cc(C)c8c1c2c(c34)c(c78)c65,test,8,1,1,404876 +neg,NEG-C011702,Cc1cc(O)c2c(C)c(CC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)c(=O)oc2c1,test,8,1,1,363828 +neg,NEG-C011713,Cc1cc(O)cc(C)c1C=C1C(=O)N(Cc2ccccc2)C(=O)N(Cc2ccccc2)C1=O,test,5,1,1,496632 +neg,NEG-C011721,Cc1cc(O)cc2c(=O)oc(CO)cc12,test,5,1,1,504026 +neg,NEG-C011727,Cc1cc(OC2CCN(C(=O)Nc3cccs3)CC2)cc(=O)n1C,test,16,1,1,183679 +neg,NEG-C011751,Cc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(c1)C(=O)c1cccc(O)c1C2=O,test,5,1,1,309871 +neg,NEG-C011753,Cc1cc(Oc2ccncc2)ccc1NC(=O)NCC12CCC(CO)(CC1)OC2,test,5,1,1,342174 +neg,NEG-C011758,Cc1cc(S(=O)(=O)N2CCC(OCC(=O)O)CC2)c(C)s1,test,5,1,1,50819 +neg,NEG-C011767,Cc1cc(S(=O)(=O)NCC(O)C(=O)O)sc1Cl,test,8,1,1,558223 +neg,NEG-C011774,Cc1cc(S(=O)(=O)NCc2nc(N(C)C)n[nH]2)ccc1Cl,test,8,1,1,28960 +neg,NEG-C011796,Cc1cc(Sc2ncn[nH]2)n2c(nc3ccccc32)c1C#N,test,8,1,1,455854 +neg,NEG-C011806,Cc1cc2c(C(N)=O)cccc2n1-c1nc2c(c(NCc3ccccc3)n1)COCC2,test,8,1,1,364837 +neg,NEG-C011808,Cc1cc2c(F)c(Oc3ncnn4cc(OC[C@@H](C)O)c(C)c34)ccc2[nH]1,test,5,1,1,248881 +neg,NEG-C011822,Cc1cc2c(cc1CNC(=O)Cn1c(C(F)(F)F)nc3cc4c(cc31)OCCO4)OCCCO2,test,5,1,1,350639 +neg,NEG-C011830,Cc1cc2c(cc1NC(=O)c1cccc(F)c1)N(C)S(=O)(=O)N2C,test,8,1,1,126597 +neg,NEG-C011837,Cc1cc2cc(CNC(=O)NC3CC(=O)N(c4ccc(Cl)cc4)C3)ccc2[nH]1,test,8,1,1,310250 +neg,NEG-C011838,Cc1cc2cc(CNC(=O)Nc3ccc(Cl)cc3)ccc2n1C,test,2,1,1,528995 +neg,NEG-C011839,Cc1cc2cc(CNC(=O)c3ccc(Br)cc3)ccc2[nH]1,test,3,1,1,160906 +neg,NEG-C011845,Cc1cc2ccccc2n1CC(=O)NC(CCO)C(=O)O,test,5,1,1,99521 +neg,NEG-C011846,Cc1cc2ccccc2n1CC(=O)N[C@@H](Cc1ccccc1)C(=O)O,test,8,1,1,538389 +neg,NEG-C011849,Cc1cc2n(n1)CCC(=O)N2CC(=O)O,test,8,1,1,440173 +neg,NEG-C011855,Cc1cc2nc(SCC(=O)N3CCCCCC3)[nH]c2cc1C,test,6,1,1,190706 +neg,NEG-C011858,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C,test,8,1,1,184156 +neg,NEG-C011859,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3OC(n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C,test,13,1,1,395166 +neg,NEG-C011870,Cc1cc2ncc3c(n2n1)CCN(C(=O)NCc1cccs1)C3,test,1,1,1,132121 +neg,NEG-C011879,Cc1cc2occ(CC(=O)NC(Cc3ccccc3)C(=O)O)c2cc1C,test,5,1,1,311984 +neg,NEG-C011882,Cc1cc[nH]c(=O)c1C(=O)O,test,8,1,1,433333 +neg,NEG-C011894,Cc1ccc(-c2cc(C(=O)N/N=C/c3c[nH]c4ccccc34)n[nH]2)s1,test,8,1,1,202530 +neg,NEG-C011897,Cc1ccc(-c2cc(C(=O)NC3(CO)CC3)[nH]n2)cc1,test,8,1,1,96053 +neg,NEG-C011905,Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1,test,16,1,1,521912 +neg,NEG-C011912,Cc1ccc(-c2ccc(=O)n(CCCNC(=O)Nc3cccc(C(F)(F)F)c3)n2)cc1,test,5,1,1,489527 +neg,NEG-C011944,Cc1ccc(-c2nnn(CC(=O)NC3CCCC34CCOCC4)n2)cc1,test,3,1,1,267611 +neg,NEG-C011950,Cc1ccc(-c2noc(C3CCN(S(C)(=O)=O)CC3)n2)c(=O)[nH]1,test,5,1,1,454762 +neg,NEG-C011965,Cc1ccc(-n2cc(NC(=O)NC3(CO)CCOC3)cn2)c(C)c1,test,8,1,1,188390 +neg,NEG-C011973,Cc1ccc(-n2nc3c(c2NC(=O)c2ccccc2Br)C[S+]([O-])C3)cc1,test,5,1,1,240789 +neg,NEG-C011986,Cc1ccc(-n2nnnc2NCC(O)c2cc(C)cc(C)c2)cc1,test,8,1,1,221889 +neg,NEG-C011987,Cc1ccc(-n2nnnc2SCC(=O)Nc2nccs2)cc1,test,8,1,1,39000 +neg,NEG-C011989,Cc1ccc(/C=C2\SC(=S)N(CCCCCC(=O)Nc3ccc(C(=O)O)c(O)c3)C2=O)cc1,test,8,1,1,365587 +neg,NEG-C011995,Cc1ccc(=O)n(CCNC(=O)c2cc(=O)c3ccccc3o2)n1,test,5,1,1,522392 +neg,NEG-C012001,Cc1ccc(C(=O)COc2cccc(NC(=O)c3cccs3)c2)cc1C,test,8,1,1,541587 +neg,NEG-C012011,Cc1ccc(C(=O)N2CCC(C)(C(=O)O)C2)o1,test,4,1,1,450253 +neg,NEG-C012020,Cc1ccc(C(=O)N2CCCC(c3nc4ccccc4[nH]3)C2)cc1C,test,6,1,1,315517 +neg,NEG-C012022,Cc1ccc(C(=O)N2CCN(CC(=O)N3CCCCCC3)CC2)cc1NS(C)(=O)=O,test,4,1,1,326811 +neg,NEG-C012024,Cc1ccc(C(=O)N2CCOC(c3nn[nH]n3)C2)cc1,test,8,1,1,43790 +neg,NEG-C012025,Cc1ccc(C(=O)NC(=S)N2CCCC2)cc1Br,test,3,1,1,451576 +neg,NEG-C012048,Cc1ccc(C(=O)NCCNC(=O)Cc2ccc(Cl)cc2)cn1,test,5,1,1,523499 +neg,NEG-C012054,Cc1ccc(C(=O)NNC(=S)NC(=O)COc2ccccc2)cc1,test,8,1,1,167954 +neg,NEG-C012071,Cc1ccc(C(=O)Nc2cccc(NC(=O)c3ccc(C)cc3)c2)cc1,test,5,1,1,331422 +neg,NEG-C012075,Cc1ccc(C(=O)Nc2nc(COc3ccccc3)cs2)cc1,test,5,1,1,203936 +neg,NEG-C012078,Cc1ccc(C(=O)Nc2sc(Nc3ccccc3)nc2C(N)=O)cc1,test,5,1,1,204769 +neg,NEG-C012087,Cc1ccc(C(=O)O)cc1NCc1ccc2c(c1)n(C)c(=O)n2C,test,5,1,1,213677 +neg,NEG-C012097,Cc1ccc(C(C)(O)C(=O)/C=C/C(C)(C)O)c(O)c1,test,5,1,1,107465 +neg,NEG-C012103,Cc1ccc(C(C)C)c(OCC(=O)Nc2cccc3ncccc23)c1,test,8,1,1,313039 +neg,NEG-C012104,Cc1ccc(C(C)C)c(OCCSc2nc(=O)cc(C)[nH]2)c1,test,8,1,1,186540 +neg,NEG-C012106,Cc1ccc(C(C)C)c(OCCSc2ncnc3nc[nH]c23)c1,test,8,1,1,181368 +neg,NEG-C012110,Cc1ccc(C(CNC(=O)c2ccc(Cl)s2)OCCO)cc1,test,8,1,1,133639 +neg,NEG-C012111,Cc1ccc(C(CNS(=O)(=O)c2ccccc2Br)OCCO)cc1,test,5,1,1,468931 +neg,NEG-C012117,Cc1ccc(C(O)=C2C(=O)C(=O)N(C3CCS(=O)(=O)C3)C2c2ccccc2F)cc1,test,8,1,1,331332 +neg,NEG-C012125,Cc1ccc(C)c(-n2ncc(Nc3nc4c(cnn4C)c(=O)[nH]3)c2C)c1,test,8,1,1,529828 +neg,NEG-C012130,Cc1ccc(C)c(CSc2nc(=O)c(C#N)c(C3CCCC3)[nH]2)c1,test,4,1,1,256618 +neg,NEG-C012147,Cc1ccc(C)c(NS(=O)(=O)c2c[nH]c3ncccc23)c1,test,8,1,1,90572 +neg,NEG-C012162,Cc1ccc(C)c(S(=O)(=O)NCCNc2ccc(-n3cccc3)nn2)c1,test,8,1,1,222182 +neg,NEG-C012176,Cc1ccc(C2C=C(c3ccc(Cl)cc3)Nc3nnnn32)cc1,test,5,1,1,158933 +neg,NEG-C012181,Cc1ccc(C2COCCN2C(=O)c2c[nH]c(=O)c3ccccc23)o1,test,5,1,1,246503 +neg,NEG-C012206,Cc1ccc(CN2C(=O)NC3(CCCN(C(=O)c4cccc(F)c4)C3)C2=O)cc1,test,8,1,1,333744 +neg,NEG-C012211,Cc1ccc(CN2CCc3[nH]c4ccccc4c(=O)c3C2)cc1,test,8,1,1,282099 +neg,NEG-C012212,Cc1ccc(CN2CCc3ncn(CC(=O)NCc4ccc(F)cc4F)c(=O)c3C2)cc1,test,5,1,1,365195 +neg,NEG-C012222,Cc1ccc(CNC(=O)NC2c3ccccc3CC2O)s1,test,5,1,1,134537 +neg,NEG-C012232,Cc1ccc(COc2cccc(/C=N/NS(=O)(=O)c3ccc(C)cc3)c2)cc1,test,5,1,1,334102 +neg,NEG-C012233,Cc1ccc(COc2cn(CC(=O)NCCc3ccccc3)c(C)cc2=O)cc1,test,8,1,1,367125 +neg,NEG-C012234,Cc1ccc(CS(=O)(=O)CC(=O)Nc2ccccc2)cc1,test,8,1,1,132548 +neg,NEG-C012238,Cc1ccc(C[C@@H](NC(=O)OC(C)(C)C)C(=O)O)cc1,test,5,1,1,109521 +neg,NEG-C012240,Cc1ccc(Cc2ccccn2)cc1NC(=O)N1CCOC2(CCC2)C1,test,5,1,1,319858 +neg,NEG-C012241,Cc1ccc(Cc2ccccn2)cc1NC(=O)c1cncc(N2CCOCC2)c1,test,5,1,1,353679 +neg,NEG-C012247,Cc1ccc(Cl)c(S(=O)(=O)NC2(CC(=O)O)CCOC2)c1,test,5,1,1,45017 +neg,NEG-C012249,Cc1ccc(Cl)c2sc(NC(=O)C3=COCCO3)nc12,test,5,1,1,36531 +neg,NEG-C012258,Cc1ccc(Cl)cc1NC(=O)c1c2c(nn1C)CCS(=O)(=O)C2,test,8,1,1,457169 +neg,NEG-C012273,Cc1ccc(Cl)cc1S(=O)(=O)NCCc1ncn[nH]1,test,5,1,1,14095 +neg,NEG-C012274,Cc1ccc(Cn2nc(CCCc3ccc(OC(C)(C)C(=O)O)cc3)[nH]c2=O)cc1,test,5,1,1,356838 +neg,NEG-C012278,Cc1ccc(F)c(NC(=O)Cn2cc(-c3nnc(C)o3)ccc2=O)c1,test,8,1,1,162049 +neg,NEG-C012279,Cc1ccc(F)c(NC(=O)Nc2ccc(-c3cccc4[nH]nc(N)c34)cc2)c1,test,5,1,1,541320 +neg,NEG-C012285,Cc1ccc(F)cc1NC(=O)C(C)n1nc(C(F)(F)F)ccc1=O,test,8,1,1,85883 +neg,NEG-C012294,Cc1ccc(N2C(=O)CC(NCCc3ccc(Cl)cc3)C2=O)cc1,test,4,1,1,248212 +neg,NEG-C012300,Cc1ccc(N2CC(C(=O)NCc3ccco3)CC2=O)cc1Cl,test,3,1,1,166251 +neg,NEG-C012315,Cc1ccc(N2CC(NC(=O)C3CCCCC3)CC2=O)cc1,test,4,1,1,230621 +neg,NEG-C012320,Cc1ccc(N2CCC(NC(=O)Nc3ccccc3C)C2=O)cc1C,test,5,1,1,289516 +neg,NEG-C012346,Cc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3cnn(-c4ccccc4)c3)C2)nc1,test,5,1,1,316110 +neg,NEG-C012359,Cc1ccc(NC(=O)CCc2c(C)[nH]c(=O)n(C)c2=O)cc1F,test,8,1,1,517690 +neg,NEG-C012366,Cc1ccc(NC(=O)COc2c(C)n(CCO)ccc2=O)nc1,test,5,1,1,139172 +neg,NEG-C012372,Cc1ccc(NC(=O)CSCc2nc3ccccc3[nH]2)cc1,test,9,1,1,168338 +neg,NEG-C012373,Cc1ccc(NC(=O)CSc2nc(=O)cc(N)n2-c2ccccc2)cc1,test,5,1,1,247123 +neg,NEG-C012386,Cc1ccc(NC(=O)N/N=C/c2ccc(OCC(=O)O)cc2)cc1,test,8,1,1,168125 +neg,NEG-C012391,Cc1ccc(NC(=O)N2CCN(c3nc(N)nc4sc(-c5cccnc5)nc34)CC2)cc1,test,1,1,1,489828 +neg,NEG-C012393,Cc1ccc(NC(=O)N2CCn3cccc3C2c2ccccc2)cc1C,test,8,1,1,335818 +neg,NEG-C012395,Cc1ccc(NC(=O)NC2CCCCC2)cc1NC(=O)C1CC1,test,8,1,1,232987 +neg,NEG-C012401,Cc1ccc(NC(=O)NCc2nc3c(s2)COCC3)c(N(C)C)n1,test,5,1,1,520214 +neg,NEG-C012406,Cc1ccc(NC(=O)Nc2cc(-c3ccccc3-c3nn[nH]n3)ccc2N(CC(C)C)CC(C)C)cc1,test,8,1,1,403404 +neg,NEG-C012408,Cc1ccc(NC(=O)Nc2cc(C)nn2-c2ccccc2)cc1,test,8,1,1,211404 +neg,NEG-C012412,Cc1ccc(NC(=O)Nc2cccn3nc(C4CC4)nc23)cc1,test,5,1,1,523155 +neg,NEG-C012415,Cc1ccc(NC(=O)Nc2nc3c(s2)CC(C)CC3)cc1,test,8,1,1,139663 +neg,NEG-C012419,Cc1ccc(NC(=O)[C@H]2C[C@@H]2c2cncn2C)cc1C,test,7,1,1,137637 +neg,NEG-C012433,Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1Nc1ccc2ncn(C)c(=O)c2c1,test,6,1,1,391488 +neg,NEG-C012435,Cc1ccc(NC(=O)c2cccc(NC(=O)Cc3ccccc3)c2)cc1,test,8,1,1,331409 +neg,NEG-C012450,Cc1ccc(NC(=S)NN(C)c2nc(C)cnc2C)cc1,test,8,1,1,104412 +neg,NEG-C012457,Cc1ccc(NS(=O)(=O)Cc2ccc(Br)cc2)nc1,test,5,1,1,39122 +neg,NEG-C012459,Cc1ccc(NS(=O)(=O)Cc2noc3ccccc23)cc1F,test,8,1,1,456205 +neg,NEG-C012461,Cc1ccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)O)c2)cc1C,test,5,1,1,512753 +neg,NEG-C012465,Cc1ccc(NS(=O)(=O)c2ccn(C)n2)cc1S(=O)(=O)Nc1cccc(C(F)(F)F)c1,test,7,1,1,472326 +neg,NEG-C012468,Cc1ccc(Nc2cc(-c3cccc(N4C(=O)c5ccccc5C4=O)c3)ncn2)cc1NS(C)(=O)=O,test,4,1,1,383512 +neg,NEG-C012487,Cc1ccc(O)c(NC(=O)CCc2ccccc2)c1,test,5,1,1,132447 +neg,NEG-C012492,Cc1ccc(OC2CCN(C(=O)Nc3cccs3)CC2)nn1,test,5,1,1,100289 +neg,NEG-C012503,Cc1ccc(OCCCC(=O)Nc2ccc3c(c2)NC(=O)CO3)cc1,test,8,1,1,253037 +neg,NEG-C012517,Cc1ccc(S(=O)(=O)CC(=O)c2ccc(Cl)c(Cl)c2)cc1,test,4,1,1,83126 +neg,NEG-C012523,Cc1ccc(S(=O)(=O)CCCC(=O)Nc2ccccc2-c2nc3ccccc3[nH]2)cc1,test,8,1,1,364695 +neg,NEG-C012528,Cc1ccc(S(=O)(=O)N(C)C)cc1C(=O)O,test,8,1,1,4022 +neg,NEG-C012530,Cc1ccc(S(=O)(=O)N(C)CCC(=O)O)s1,test,5,1,1,442290 +neg,NEG-C012567,Cc1ccc(S(=O)(=O)NC(=O)c2csc(-c3ccccn3)n2)cc1,test,5,1,1,119419 +neg,NEG-C012574,Cc1ccc(S(=O)(=O)NC2CC(=O)N(c3ccccc3)C2)cc1,test,8,1,1,467992 +neg,NEG-C012582,Cc1ccc(S(=O)(=O)NCC2CC(=O)N(Cc3ccc(F)cc3)C2)c(C)c1,test,8,1,1,289021 +neg,NEG-C012583,Cc1ccc(S(=O)(=O)NCC2CC(=O)N(c3ccc(Cl)cc3)C2)c(C)c1,test,8,1,1,254849 +neg,NEG-C012589,Cc1ccc(S(=O)(=O)NCCn2cc(-c3ccco3)cn2)cc1C,test,8,1,1,176061 +neg,NEG-C012596,Cc1ccc(S(=O)(=O)NS(=O)(=O)c2ccc(C)cc2)cc1,test,5,1,1,64985 +neg,NEG-C012614,Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCCCn2ccnc2)cc1,test,6,1,1,287836 +neg,NEG-C012621,Cc1ccc(S(=O)(=O)Nn2nnc(-c3ccccc3)c2C)cc1,test,8,1,1,128002 +neg,NEG-C012632,Cc1ccc(SCC(=O)NC(=O)Nc2ccccc2)nn1,test,5,1,1,61875 +neg,NEG-C012641,Cc1ccc2[nH]c(C(=O)NCc3cc(C)on3)cc2c1,test,5,1,1,90412 +neg,NEG-C012648,Cc1ccc2[nH]cc(-c3nnnn3-c3ccc(Cl)c(Cl)c3)c2c1,test,5,1,1,116259 +neg,NEG-C012656,Cc1ccc2[nH]nc(C(=O)O)c2c1,test,5,1,1,445184 +neg,NEG-C012670,Cc1ccc2c(NC[C@](O)(CC(C)(C)c3cc(F)cc4c3OCC4)C(F)(F)F)cccc2n1,test,5,1,1,377068 +neg,NEG-C012672,Cc1ccc2c(Nc3ccc(Cl)cc3)nccc2c1Nc1ncccc1-c1ncnc2nc[nH]c12,test,5,1,1,383152 +neg,NEG-C012673,Cc1ccc2c(Nc3ccc(O)cc3)c(C(=O)OC(C)C)cnc2n1,test,8,1,1,533552 +neg,NEG-C012678,Cc1ccc2c(c1)C(=O)N(C(C)C(=O)Nc1ccnc(C)n1)C2=O,test,5,1,1,165076 +neg,NEG-C012680,Cc1ccc2c(c1)C(NC(=O)NCC1CCC(C(N)=O)O1)C(C)C2,test,5,1,1,233176 +neg,NEG-C012684,Cc1ccc2c(c1)CCC2NS(=O)(=O)c1cnc2onc(C)c2c1,test,8,1,1,167866 +neg,NEG-C012692,Cc1ccc2c(c1)ncn2CC(=O)O,test,5,1,1,300 +neg,NEG-C012700,Cc1ccc2nc(-c3ccc(NC(=O)Cc4cccs4)cc3)[nH]c2c1,test,13,1,2,481504 +neg,NEG-C012705,Cc1ccc2nc(C)c(C(=O)N/N=C/c3cccc(Cl)c3)n2c1,test,5,1,1,161345 +neg,NEG-C012713,Cc1ccc2nc(NC(=O)C3CC3c3ccccc3)sc2c1,test,5,1,1,527849 +neg,NEG-C012715,Cc1ccc2nc(NC(=O)COc3cccc4ccccc34)sc2c1,test,5,1,1,275461 +neg,NEG-C012731,Cc1ccc2oc(C(=O)NC3CCC(=O)NC3=O)cc2c1,test,5,1,1,88032 +neg,NEG-C012736,Cc1ccc2oc(N3CCC(c4nc5ccccc5[nH]4)CC3)nc2c1,test,8,1,1,282836 +neg,NEG-C012749,Cc1cccc(-c2ccc(C(=O)O)c(=O)[nH]2)c1,test,8,1,1,37434 +neg,NEG-C012762,Cc1cccc(-c2nnc3n2CC(C(=O)Nc2cc(C)ccn2)CC3)c1,test,5,1,1,285189 +neg,NEG-C012763,Cc1cccc(-c2nnc3n2CC(C(=O)O)CC3)c1,test,8,1,1,64012 +neg,NEG-C012772,Cc1cccc(C(=O)N2CCCC(c3n[nH]c(C4CC4)n3)C2)c1F,test,5,1,1,530282 +neg,NEG-C012783,Cc1cccc(C(=O)NCC(=O)NCC2(C(=O)O)CCC2)c1,test,8,1,1,142771 +neg,NEG-C012791,Cc1cccc(C(=O)NNC(=S)NC(=O)c2cccs2)c1,test,5,1,1,59557 +neg,NEG-C012803,Cc1cccc(C(=O)O)c1NC(=O)c1ccco1,test,5,1,1,506790 +neg,NEG-C012805,Cc1cccc(C(=O)O)c1NC(=O)c1ccoc1C,test,8,1,1,59911 +neg,NEG-C012809,Cc1cccc(C(NS(=O)(=O)CC2CCCCO2)C(=O)O)c1,test,5,1,1,109730 +neg,NEG-C012819,Cc1cccc(C)c1NC(=O)CC1CSc2nccc(=O)n21,test,5,1,1,517367 +neg,NEG-C012820,Cc1cccc(C)c1NC(=O)CNC(=O)NCc1ccnc(-n2ccnc2)c1,test,5,1,1,288093 +neg,NEG-C012822,Cc1cccc(C)c1NC(=O)CNC(=O)c1cnn(Cc2ccccc2)c1C,test,16,1,1,337988 +neg,NEG-C012836,Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N1CCCNC1=O,test,5,1,1,417352 +neg,NEG-C012843,Cc1cccc(C2CCCN2C(=O)c2csc(=O)[nH]2)c1C,test,5,1,1,134550 +neg,NEG-C012844,Cc1cccc(CC(=O)NC2(C(=O)O)CCCC2)c1,test,5,1,1,104546 +neg,NEG-C012846,Cc1cccc(CC(=O)NCC2(O)CCCc3sccc32)c1,test,4,1,1,222593 +neg,NEG-C012851,Cc1cccc(CCNC(=O)N(C)Cc2nc3ccccc3c(=O)[nH]2)c1,test,5,1,1,287526 +neg,NEG-C012857,Cc1cccc(CS(=O)(=O)NCC(c2ccco2)n2cccn2)c1,test,5,1,1,176043 +neg,NEG-C012859,Cc1cccc(CS(=O)(=O)NCc2ccc(-c3ccnn3C)o2)c1,test,8,1,1,176033 +neg,NEG-C012862,Cc1cccc(CS(=O)(=O)Nc2ccccc2-c2cn3ccsc3n2)c1,test,5,1,1,478245 +neg,NEG-C012865,Cc1cccc(C[C@@H](NC(=O)OC(C)(C)C)C(=O)O)c1,test,5,1,1,109534 +neg,NEG-C012870,Cc1cccc(N2C(=O)CC(Sc3nnc(Nc4ccccc4)s3)C2=O)c1,test,5,1,1,242072 +neg,NEG-C012874,Cc1cccc(N2CC(c3nc4ccccc4[nH]3)CC2=O)c1C,test,8,1,1,479119 +neg,NEG-C012875,Cc1cccc(N2CCN(C(=O)C3CC(=O)N(c4cccc(NC(=O)C(C)C)c4)C3)CC2)c1,test,5,1,1,551515 +neg,NEG-C012877,Cc1cccc(N2CCN(C(=O)c3ccc4oc(=O)[nH]c4n3)CC2)c1C,test,6,1,1,254119 +neg,NEG-C012881,Cc1cccc(NC(=O)CCCC(=O)Nc2cccc(C)c2C)c1C,test,4,1,1,488033 +neg,NEG-C012885,Cc1cccc(NC(=O)CN2C(=O)C3C4C=CC(C5CC45)C3C2=O)c1,test,5,1,1,538402 +neg,NEG-C012892,Cc1cccc(NC(=O)N2CCC(Oc3ncccc3C#N)CC2)c1,test,1,1,1,253920 +neg,NEG-C012895,Cc1cccc(NC(=O)N2CCC[C@@H]2C(=O)O)c1,test,8,1,1,45488 +neg,NEG-C012896,Cc1cccc(NC(=O)N2CCN(c3cnnc(N(C)C)c3)CC2)c1,test,8,1,1,232344 +neg,NEG-C012899,Cc1cccc(NC(=O)NC(Cn2nccn2)c2ccccc2)c1,test,5,1,1,214583 +neg,NEG-C012904,Cc1cccc(NC(=O)Nc2ccc(-c3csc4ncnc(N)c34)cc2)c1,test,6,1,1,276855 +neg,NEG-C012907,Cc1cccc(NC(=O)c2cc(-c3ccco3)n(C3CCS(=O)(=O)C3)n2)c1C,test,5,1,1,482847 +neg,NEG-C012930,Cc1cccc(O)c1NC(=O)c1cncc(-c2ccc3c(c2)CCO3)c1,test,8,1,1,305381 +neg,NEG-C012936,Cc1cccc(OCC(=O)NNC(=O)Nc2cccc(Cl)c2)c1C,test,8,1,1,170231 +neg,NEG-C012945,Cc1cccc(OCc2ccc(C(=O)Nc3ccc(F)cc3)cc2)c1,test,3,1,1,305299 +neg,NEG-C012956,Cc1cccc2[nH]c(C(=O)O)cc12,test,8,1,1,9611 +neg,NEG-C012971,Cc1cccc2cc(C(=O)O)oc12,test,5,1,1,8587 +neg,NEG-C012978,Cc1cccc2sc(NS(=O)(=O)c3ccc(I)cc3)nc12,test,8,1,1,56552 +neg,NEG-C012979,Cc1ccccc1-c1c(C(F)(F)F)oc2cc(O)ccc2c1=O,test,6,1,1,156118 +neg,NEG-C012984,Cc1ccccc1-c1nc2cnccn2c1NCCC(=O)NC(C)c1cccs1,test,8,1,1,336713 +neg,NEG-C012989,Cc1ccccc1-c1noc(-c2cc(-c3ccc(F)cc3)n[nH]2)n1,test,8,1,1,199070 +neg,NEG-C012992,Cc1ccccc1-c1noc(N2CCC(C(=O)NCc3ccc4c(c3)OCO4)CC2)n1,test,3,1,1,353859 +neg,NEG-C013014,Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(O)c3cc(Cl)ccc32)c(C)c1,test,13,1,1,384459 +neg,NEG-C013021,Cc1ccccc1C(=O)OCC(=O)Nc1ccc2c(c1)OCO2,test,3,1,1,466297 +neg,NEG-C013033,Cc1ccccc1CC1CN(C(=O)Nc2cnn(C(F)F)c2)C1,test,5,1,1,133722 +neg,NEG-C013036,Cc1ccccc1CNC(=O)C1(C)CCN(S(=O)(=O)c2ccc(Br)s2)CC1,test,5,1,1,480093 +neg,NEG-C013041,Cc1ccccc1CSCCNC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1,test,8,1,1,319440 +neg,NEG-C013043,Cc1ccccc1Cc1n[nH]c(SCCN2CCCC2)nc1=O,test,8,1,1,470069 +neg,NEG-C013050,Cc1ccccc1N1CCN(CC2=NS(=O)(=O)c3ccccc3N2)CC1,test,6,1,1,260156 +neg,NEG-C013070,Cc1ccccc1NC(=O)c1cc(C(=O)Nc2ccccc2C)n(C)n1,test,8,1,1,283142 +neg,NEG-C013072,Cc1ccccc1NC(=O)c1cnn(-c2ccccc2)c1NC(=O)c1ccccc1,test,8,1,1,362455 +neg,NEG-C013081,Cc1ccccc1OC(C)C(=O)Nc1nc2ccccc2s1,test,5,1,1,164513 +neg,NEG-C013089,Cc1ccccc1OCC(=O)NCC1CC(=O)N(c2ccccc2)C1,test,8,1,1,483205 +neg,NEG-C013093,Cc1ccccc1OCC(=O)NN1C(=O)c2ccccc2C1=O,test,8,1,1,159793 +neg,NEG-C013095,Cc1ccccc1OCC(=O)NNS(=O)(=O)c1ccccc1,test,5,1,1,93761 +neg,NEG-C013102,Cc1cccn2c(NC(=O)C(C)C3CCC3)cnc12,test,8,1,1,459015 +neg,NEG-C013103,Cc1cccnc1C(=O)N[C@@H](CC(C)C)C(=O)O,test,5,1,1,48804 +neg,NEG-C013106,Cc1cccnc1Nc1nc(-c2cccc(-n3cnnn3)c2)cs1,test,10,1,2,119645 +neg,NEG-C013109,Cc1ccn(-c2cccc(NC(=O)c3cc(-c4ccoc4)n[nH]3)c2)n1,test,8,1,1,202336 +neg,NEG-C013114,Cc1ccn(CC(C)(O)C(=O)O)c(=O)c1,test,8,1,1,3940 +neg,NEG-C013124,Cc1ccnc(NC(=O)c2cccc(NC(=O)C3CCCC3)c2)c1,test,4,1,1,255970 +neg,NEG-C013125,Cc1ccnc(NC(=O)c2cccc(NC(=O)c3cccnc3)c2C)c1,test,8,1,1,278211 +neg,NEG-C013128,Cc1ccnc(Oc2ccc(NC(=O)C3CC3c3ccc(F)cc3)cc2)n1,test,5,1,1,305190 +neg,NEG-C013136,Cc1ccncc1Nc1nc(-c2ccc3nsnc3c2)cs1,test,8,1,1,82950 +neg,NEG-C013145,Cc1ccsc1/C=N/NC(=O)c1ccc(-n2cccc2)cc1,test,8,1,1,162450 +neg,NEG-C013149,Cc1ccsc1C(O)CNC(=O)C(c1ccccc1)c1ccccc1,test,5,1,1,311901 +neg,NEG-C013166,Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]c1=O,test,8,1,1,4583 +neg,NEG-C013169,Cc1cn([C@H]2C=C[C@@H](CO)O2)c(=O)[nH]c1=O,test,5,1,1,2700 +neg,NEG-C013178,Cc1cn2nnc(C(=O)N3CCCC3C3CCCC3)c2c(=O)[nH]1,test,5,1,1,146406 +neg,NEG-C013191,Cc1cnc(C)c(N2CCC(c3ncc[nH]3)CC2)n1,test,5,1,1,73900 +neg,NEG-C013193,Cc1cnc(Cl)nc1-c1ccc(N(Cc2ccc(CNC(=O)C(F)F)cc2)C(=O)c2ccc(O)cc2O)cc1,test,5,1,1,497326 +neg,NEG-C013197,Cc1cnc(NC(=O)NC2CCN(CCc3ccccc3)CC2)s1,test,5,1,1,232055 +neg,NEG-C013200,Cc1cnc(NC(=O)c2cc(Oc3cnc(C(=O)N(C)C)nc3)c3cc(C)oc3c2)cn1,test,4,1,1,332098 +neg,NEG-C013203,Cc1cnc(NC2CCOCC2)nc1-n1cnc(C(=O)N[C@H](CN)c2cc(F)cc(Cl)c2)c1,test,1,1,1,338973 +neg,NEG-C013206,Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1,test,25,1,1,395875 +neg,NEG-C013217,Cc1cnn(-c2ccccc2)c1C(=O)NCCc1c[nH]c2ccccc12,test,5,1,1,308902 +neg,NEG-C013223,Cc1cnn(C)c1S(=O)(=O)NC1CCN(CC(F)(F)F)CC1,test,7,1,1,31963 +neg,NEG-C013230,Cc1cnn(C)c1S(=O)(=O)Nc1ccc(CCCC(=O)O)cc1,test,8,1,1,103383 +neg,NEG-C013243,Cc1coc(NC(=O)c2sc3nc4c(c(C(F)(F)F)c3c2N)CCC4)n1,test,2,1,1,119059 +neg,NEG-C013245,Cc1coc2cc3oc(=O)c(CC(=O)N[C@H](Cc4c[nH]c5ccccc45)C(=O)O)c(C)c3cc12,test,8,1,1,383654 +neg,NEG-C013254,Cc1csc(C(=O)N2CCC(Nc3cc(C)ncn3)CC2)c1,test,5,1,1,519733 +neg,NEG-C013256,Cc1csc(C(=O)NC(c2cccs2)C2CCOCC2)c1,test,5,1,1,463075 +neg,NEG-C013261,Cc1csc(C(=O)NCc2cc(-c3cccs3)nn2C)c1,test,8,1,1,91084 +neg,NEG-C013269,Cc1csc(CNC(=O)C2CC(C(=O)O)=NN2c2ccccc2)n1,test,5,1,1,128375 +neg,NEG-C013278,Cc1csc(NC(=O)c2cn(Cc3cccc(F)c3)nc2OCc2cccc(F)c2)n1,test,5,1,1,544507 +neg,NEG-C013290,Cc1n[nH]c(C)c1CC(=O)N1CCOC(CC(=O)O)C1,test,5,1,1,50372 +neg,NEG-C013294,Cc1n[nH]c(C)c1CCC(=O)NC(Cc1ccccc1)c1nc2ccccc2n1C,test,5,1,1,368215 +neg,NEG-C013310,Cc1n[nH]c(SCC(=O)Nc2ccc(Cl)cn2)nc1=O,test,8,1,1,503471 +neg,NEG-C013320,Cc1nc(-c2cc(C(=O)O)n(C)c2)cs1,test,8,1,1,441 +neg,NEG-C013346,Cc1nc(-c2ccccc2)ncc1C(=O)NC1CCC(CO)CC1,test,5,1,1,480198 +neg,NEG-C013350,Cc1nc(-c2ccccc2)sc1CNC(=O)c1cccc(Br)c1,test,8,1,1,527329 +neg,NEG-C013355,Cc1nc(-c2cccnc2)[nH]c(=O)c1CC(=O)NC(C)C1CC1,test,7,1,1,180770 +neg,NEG-C013363,Cc1nc(-c2cnc(NC(C)C)n(C)c2=O)ccc1Oc1ccnc(-c2cnn(C)c2)c1,test,4,1,1,355310 +neg,NEG-C013365,Cc1nc(-n2cccc2)sc1C(=O)NC1CCn2nccc2C1,test,8,1,1,132146 +neg,NEG-C013374,Cc1nc(=O)c2cc(CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)ccc2[nH]1,test,13,1,1,314072 +neg,NEG-C013375,Cc1nc(C#N)c(NCC(c2cccs2)N2CCOCC2)o1,test,5,1,1,100279 +neg,NEG-C013386,Cc1nc(C(=O)NCCn2ccnc2C)cc(C(F)(F)F)n1,test,5,1,1,41566 +neg,NEG-C013413,Cc1nc(C)c2c(n1)N(Cc1ccc(-c3ccccc3-c3nn[nH]n3)cc1)C(=O)CC2,test,5,1,1,350289 +neg,NEG-C013419,Cc1nc(C)n(CCC(=O)O)n1,test,5,1,1,431266 +neg,NEG-C013424,Cc1nc(C2CCCN(c3nc(-c4cccnc4)nc4c3CCC4)C2)n[nH]1,test,7,1,1,290862 +neg,NEG-C013426,Cc1nc(C2CCCOC2)sc1C(=O)NCc1cccc(O)c1,test,5,1,1,180059 +neg,NEG-C013430,Cc1nc(C2CCN(C(=O)c3ccc4ncccc4c3)CC2)n[nH]1,test,8,1,1,214689 +neg,NEG-C013441,Cc1nc(CC(=O)N2CCCCC2C(N)=O)n[nH]1,test,8,1,1,18037 +neg,NEG-C013446,Cc1nc(CC(C)C)sc1C(=O)O,test,5,1,1,442042 +neg,NEG-C013453,Cc1nc(Cc2ccccc2)sc1C(=O)O,test,5,1,1,23085 +neg,NEG-C013457,Cc1nc(Cn2cccc2C(=O)Nc2cccc(C#N)c2)no1,test,16,1,1,461346 +neg,NEG-C013461,Cc1nc(N(C)C2CN(c3ccc(-c4ccc(F)cc4)nn3)C2)c2cnn(C)c2n1,test,4,1,1,310807 +neg,NEG-C013465,Cc1nc(N(C)CC2CN(c3ccc(C#N)cn3)C2)[nH]c(=O)c1F,test,8,1,1,130719 +neg,NEG-C013472,Cc1nc(N2CCC[C@@H](C(=O)O)C2)cc(C(F)(F)F)n1,test,5,1,1,505666 +neg,NEG-C013484,Cc1nc(N2CC[C@@H](O)C2)ncc1-c1cc(C(F)(F)F)cc2[nH]ncc12,test,4,1,1,163985 +neg,NEG-C013490,Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1csc(C(C)(C)C)n1,test,5,1,1,191328 +neg,NEG-C013504,Cc1nc(NC2CN(c3ccccn3)C2)cc(C(F)(F)F)n1,test,8,1,1,61085 +neg,NEG-C013506,Cc1nc(NCCNC(=O)CCCc2ccccc2)cc(-n2ccnc2C)n1,test,8,1,1,322238 +neg,NEG-C013518,Cc1nc(NS(=O)(=O)c2ccccc2)sc1C(=O)NCCc1c[nH]c2ccccc12,test,6,1,1,309114 +neg,NEG-C013526,Cc1nc(Nc2ccccn2)sc1C(=O)N1CCSCC1,test,5,1,1,67383 +neg,NEG-C013528,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(C(=O)COCCOCCOCCNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)Cc3ccccc3)CC2)n1,test,4,1,1,422138 +neg,NEG-C013529,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1,test,22,1,1,545657 +neg,NEG-C013538,Cc1nc([C@H]2COC[C@H]2NC(=O)Cc2ccc(C)c(C)c2)n[nH]1,test,8,1,1,187627 +neg,NEG-C013541,Cc1nc2c(C(=O)NC3CCCN(c4cc(N5CCOCC5)ncn4)C3)cccc2[nH]1,test,6,1,1,490778 +neg,NEG-C013558,Cc1nc2cc(C(=O)O)ccc2n1CCO,test,4,1,1,13242 +neg,NEG-C013579,Cc1nc2ccc(NC(=O)Cc3ccc(F)cc3)cc2s1,test,8,1,1,119187 +neg,NEG-C013603,Cc1nc2ccccc2nc1N1CCCC(NS(=O)(=O)C2CC2)C1,test,5,1,1,188203 +neg,NEG-C013610,Cc1nc2ccnn2c(C)c1CCC(=O)O,test,5,1,1,14349 +neg,NEG-C013611,Cc1nc2cncc(N3CCN(Cc4nc5ccc(Cl)cc5c(=O)[nH]4)CC3)n2n1,test,5,1,1,478721 +neg,NEG-C013628,Cc1nc2oc(-c3ccccc3)nc2cc1NC(=O)c1ccoc1,test,10,1,2,199226 +neg,NEG-C013647,Cc1ncc(C(=O)N[C@@H](CC(C)C)C(=O)O)s1,test,8,1,1,17389 +neg,NEG-C013656,Cc1ncc(CSSCc2cnc(C)c(O)c2CO)c(CO)c1O,test,13,1,1,519018 +neg,NEG-C013660,Cc1ncc(NC(=O)C2(Cc3ccccc3)CCC2)cn1,test,8,1,1,175191 +neg,NEG-C013671,Cc1ncc([N+](=O)[O-])n1CCOC(=O)NC(Nc1ncccn1)C(Cl)(Cl)Cl,test,5,1,1,41182 +neg,NEG-C013674,Cc1ncc2n1CCC(C(=O)O)C2,test,4,1,1,440919 +neg,NEG-C013675,Cc1nccc(CNC(=O)Nc2cc(C(C)(C)C)nn2C(C)(C)C)n1,test,8,1,1,237022 +neg,NEG-C013686,Cc1ncccc1NC(=O)c1ccc2c(c1)CC[C@@H]1C[C@@](OP(=O)(O)O)(C(F)(F)F)CC[C@@]21Cc1ccccc1,test,8,1,1,402441 +neg,NEG-C013687,Cc1nccn1-c1cc(C(=O)O)c2ccccc2n1,test,8,1,1,56622 +neg,NEG-C013689,Cc1nccn1-c1cc(NCCNC(=O)c2ccco2)ncn1,test,8,1,1,457953 +neg,NEG-C013714,Cc1ncsc1C(=O)N1C[C@@H](C(=O)O)[C@H](c2ccccc2)C1,test,5,1,1,127162 +neg,NEG-C013724,Cc1nn(-c2ccc(F)cc2F)c(C)c1CC(=O)O,test,4,1,1,37952 +neg,NEG-C013732,Cc1nn(-c2ccccc2)c(C(F)F)c1C(=O)O,test,8,1,1,21696 +neg,NEG-C013740,Cc1nn(-c2ccccc2)cc1C(=O)Nc1cnn(C(F)F)c1,test,8,1,1,85496 +neg,NEG-C013746,Cc1nn(-c2nc(CC(=O)Nc3nc(-c4ccccc4)cs3)cs2)c(C)c1Cl,test,5,1,1,241011 +neg,NEG-C013754,Cc1nn(C(F)F)c(C)c1CC(=O)O,test,5,1,1,501458 +neg,NEG-C013755,Cc1nn(C)c(-n2cncn2)c1C(=O)O,test,5,1,1,438821 +neg,NEG-C013761,Cc1nn(C)c(C(=O)NNC(=S)NCc2ccccc2)c1Cl,test,8,1,1,65452 +neg,NEG-C013765,Cc1nn(C)c(C)c1-c1cc(C(=O)NCCn2cccc2)[nH]n1,test,16,1,2,463280 +neg,NEG-C013769,Cc1nn(C)c(C)c1C(=O)NC(CC(=O)O)c1cccc(Cl)c1,test,8,1,1,462381 +neg,NEG-C013782,Cc1nn(C)c(C)c1S(=O)(=O)N(C)CC(=O)O,test,8,1,1,442702 +neg,NEG-C013783,Cc1nn(C)c(C)c1S(=O)(=O)N1CCC(c2ccc(O)cc2)CC1,test,4,1,1,190314 +neg,NEG-C013795,Cc1nn(C)c2ncc(C(=O)N3CCCC(CC(=O)O)C3)cc12,test,8,1,1,143569 +neg,NEG-C013806,Cc1nn(C)cc1CCC(=O)N1CCc2occc2C1C(=O)O,test,8,1,1,139034 +neg,NEG-C013807,Cc1nn(C)cc1S(=O)(=O)NC(=O)CC1CCC(C)(C)CC1,test,5,1,1,114360 +neg,NEG-C013816,Cc1nn(CC(=O)Nc2cccnc2)c(C)c1Br,test,8,1,1,24841 +neg,NEG-C013827,Cc1nn(CCC(=O)O)c(C)c1Cl,test,5,1,1,435227 +neg,NEG-C013832,Cc1nn(CCNC(=O)c2ccccc2SC(F)F)c(C)c1-c1ccco1,test,5,1,1,248563 +neg,NEG-C013833,Cc1nn(CCNS(=O)(=O)C2CC2)c(C)c1-c1cccs1,test,3,1,1,73499 +neg,NEG-C013841,Cc1nn(CCNS(=O)(=O)c2cccc(Cl)c2C)c(C)c1-c1ccsc1,test,8,1,1,216183 +neg,NEG-C013842,Cc1nn(CCNS(=O)(=O)c2ccccc2F)c(C)c1-c1cccs1,test,4,1,1,171026 +neg,NEG-C013843,Cc1nn(CCO)c(C(F)(F)F)c1C(=O)O,test,5,1,1,502404 +neg,NEG-C013856,Cc1nnc(-c2cc(C)n(CC(=O)Nc3ccc(Br)cc3C)c2C)o1,test,5,1,1,212264 +neg,NEG-C013859,Cc1nnc(-c2ccc(S(=O)(=O)NCc3ccco3)o2)o1,test,5,1,1,22771 +neg,NEG-C013860,Cc1nnc(-c2ccc3ccn(CC(=O)Nc4cccc(CN5CCCC5)c4)c3c2)o1,test,5,1,1,548976 +neg,NEG-C013872,Cc1nnc(N2CC(NC(=O)CCc3cccc(Cl)c3)C2)s1,test,8,1,1,95399 +neg,NEG-C013882,Cc1nnc(N2CC(NC(=O)c3ccccc3C(F)(F)F)C2)s1,test,8,1,1,59284 +neg,NEG-C013884,Cc1nnc(NC(=O)C2CC(=O)N(C(C)c3ccccc3)C2)s1,test,8,1,1,135573 +neg,NEG-C013886,Cc1nnc(NC(=O)C2CC(=O)N(c3ccc(Cl)cc3)C2)s1,test,5,1,1,59063 +neg,NEG-C013888,Cc1nnc(NC(=O)CN2CCC3(CC2)NC(=O)N(C)C3=O)s1,test,13,1,1,49565 +neg,NEG-C013890,Cc1nnc(NC(=O)Cn2cnc3sccc3c2=O)s1,test,8,1,1,20850 +neg,NEG-C013896,Cc1nnc(NC(=O)c2nc(S(=O)(=O)Cc3ccc(F)cc3)ncc2Cl)s1,test,5,1,1,82202 +neg,NEG-C013899,Cc1nnc(SCC(=O)N/N=C/c2cn[nH]c2-c2ccc(Cl)c(Cl)c2)n1-c1ccccc1,test,5,1,1,303890 +neg,NEG-C013900,Cc1nnc(SCC(=O)NCc2ccc3c(c2)CCC(=O)N3)s1,test,8,1,1,94301 +neg,NEG-C013906,Cc1nnc2cc(N3CCN(C(=O)Nc4ccc5c(c4)OCCO5)CC3)cnn12,test,5,1,1,257517 +neg,NEG-C013915,Cc1nnc2ccc(NCCn3nc(-c4ccc(F)cc4)ccc3=O)nn12,test,8,1,1,203776 +neg,NEG-C013923,Cc1nnc2n1CC(NC(=O)Nc1cccc(CN3CCCCC3=O)c1)CC2,test,5,1,1,540353 +neg,NEG-C013940,Cc1nnsc1C(=O)NCC1(O)CCCCC1,test,8,1,1,17925 +neg,NEG-C013946,Cc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1,test,16,1,1,401893 +neg,NEG-C013951,Cc1noc(-c2ccccc2)c1C(=O)O,test,5,1,1,21025 +neg,NEG-C013952,Cc1noc(-c2ccccc2)c1NC(=O)C1CCNC(=O)C1,test,8,1,1,130925 +neg,NEG-C013954,Cc1noc(-c2ccccc2C(=O)Nc2ccncc2)n1,test,5,1,1,84298 +neg,NEG-C013955,Cc1noc(C(C)C)c1C(=O)NCC(C)(O)C(=O)O,test,8,1,1,31482 +neg,NEG-C013976,Cc1noc(C)c1C(=O)NCC(c1ccco1)c1cccs1,test,5,1,1,127247 +neg,NEG-C013979,Cc1noc(C)c1C(=O)NCC1(N2CCSCC2)CCOCC1,test,5,1,1,464975 +neg,NEG-C013981,Cc1noc(C)c1C(=O)NCc1ccnc(-c2cccs2)c1,test,8,1,1,124092 +neg,NEG-C013982,Cc1noc(C)c1C(=O)Nc1ccc(C(=O)NCCC(=O)O)cc1,test,8,1,1,131438 +neg,NEG-C013990,Cc1noc(C)c1CC(=O)NC1(CO)CCCC1,test,5,1,1,51078 +neg,NEG-C013991,Cc1noc(C)c1CC(=O)NCC(O)c1ccc(-n2cccn2)cc1,test,8,1,1,219122 +neg,NEG-C013997,Cc1noc(C)c1CC(=O)NCCn1nc(C(F)(F)F)ccc1=O,test,4,1,1,63624 +neg,NEG-C014006,Cc1noc(C)c1CCC(=O)N(C)C(C)C(=O)O,test,5,1,1,31423 +neg,NEG-C014013,Cc1noc(C)c1CN1CC(O)=C(c2nc3ccccc3[nH]2)C1=N,test,8,1,1,168809 +neg,NEG-C014019,Cc1noc(C)c1NC(=O)Cn1nc2n(c1=O)CCCC2,test,5,1,1,508123 +neg,NEG-C014025,Cc1noc(C)c1S(=O)(=O)NC1CN(c2ccccn2)C1,test,8,1,1,46087 +neg,NEG-C014026,Cc1noc(C)c1S(=O)(=O)NCC(O)(c1ccco1)C1CC1,test,16,1,1,71895 +neg,NEG-C014033,Cc1noc(C2CCCN(C(=O)CNC(=O)c3ccc(F)c(F)c3)C2)n1,test,5,1,1,170672 +neg,NEG-C014034,Cc1noc(C2CCCN(CCOc3cccc(C(=O)O)c3)C2)n1,test,5,1,1,183880 +neg,NEG-C014035,Cc1noc(C2CCN(C(=O)Nc3ccc4c(c3)NC(=O)C(C)O4)CC2)n1,test,8,1,1,475054 +neg,NEG-C014039,Cc1noc(CNC(=O)C2CC(=O)N(c3ccc(F)cc3)C2)n1,test,8,1,1,90174 +neg,NEG-C014045,Cc1noc(CNS(=O)(=O)c2ccc(Br)s2)n1,test,8,1,1,438209 +neg,NEG-C014047,Cc1noc(NC(=O)Cn2cnc3sc(C)c(C)c3c2=O)n1,test,8,1,1,40677 +neg,NEG-C014052,Cc1noc2c1-c1ccc(-c3cnn(C)c3)cc1C(c1ccc(Cl)cc1)=N[C@H]2CC(N)=O,test,5,1,1,362195 +neg,NEG-C014058,Cc1noc2ncn(CC(=O)NCCCN3CCN(C4CCCCC4)CC3)c(=O)c12,test,8,1,1,326833 +neg,NEG-C014068,Cc1nsc(N2CCN(c3nc(C(F)F)cc(=O)[nH]3)CC2)n1,test,8,1,1,449755 +neg,NEG-C014072,Cc1nsc2ncc(C(=O)O)cc12,test,8,1,1,558754 +neg,NEG-C014118,Cc1ocnc1C(=O)NCc1c(C(=O)O)oc2ccccc12,test,5,1,1,84200 +neg,NEG-C014125,Cc1onc(-c2ccc(F)cc2)c1C(=O)O,test,8,1,1,20116 +neg,NEG-C014130,Cc1onc(-c2ccccc2)c1C(=O)NCc1ccc(Cl)cc1,test,8,1,1,527404 +neg,NEG-C014147,Cc1oncc1C(=O)N(CCc1cccs1)Cc1ccoc1,test,2,1,1,127302 +neg,NEG-C014153,Cc1oncc1C(=O)Nc1ccc(NC(=O)C2CC23CCNCC3)cc1,test,8,1,1,260228 +neg,NEG-C014154,Cc1oncc1C(=O)Nc1ccc2c(c1)N(C(=O)C1CCCC1)CC2,test,5,1,1,256400 +neg,NEG-C014157,Cc1sc(-c2cc(C(F)(F)F)[nH]n2)cc1S(=O)(=O)NCCc1cccs1,test,6,1,1,87512 +neg,NEG-C014164,Cc1sc(-c2nnc(C(C)C)o2)cc1NS(C)(=O)=O,test,10,1,2,16479 +neg,NEG-C014167,Cc1sc(C(=O)O)cc1CN(C)C(C)c1ccc(S(N)(=O)=O)cc1,test,5,1,1,519003 +neg,NEG-C014173,Cc1sc(NC(=O)COc2ccc(F)cc2F)c(C#N)c1C,test,8,1,1,512131 +neg,NEG-C014193,Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCNC(=O)COc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)c1nnc(C)n1-2,test,8,1,1,499336 +neg,NEG-C014196,Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)O)c1nnc(C)n1-2,test,5,1,1,242990 +neg,NEG-C014215,Clc1cc2c(NC3CCCC3)nnc(-c3ccncc3)c2cc1Cl,test,8,1,1,202882 +neg,NEG-C014216,Clc1ccc(-c2nc(NCc3cccnc3)c3ccccc3n2)cc1,test,6,1,1,274428 +neg,NEG-C014221,Clc1ccc(CNc2ncnc3ccc(Cl)cc23)cc1,test,5,1,1,82063 +neg,NEG-C014226,Clc1ccc(Nc2cccc(-c3cn[nH]c3)c2)cc1,test,3,1,1,83184 +neg,NEG-C014230,Clc1ccc(OCc2ccccc2Cl)c(CNc2ncn[nH]2)c1,test,8,1,1,119815 +neg,NEG-C014232,Clc1ccc2c(NCCCCN3CCOCC3)ncnc2c1,test,5,1,1,144840 +neg,NEG-C014233,Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2,test,5,1,1,163299 +neg,NEG-C014238,Clc1cccc(C2(CNC(c3ccccc3)c3ncn[nH]3)CC2)c1,test,10,1,1,248326 +neg,NEG-C014251,Cn1[nH]cc(C(=O)O)c1=O,test,5,1,1,427615 +neg,NEG-C014259,Cn1c(=O)[nH]c(=O)c2cc(C(=O)NCCOc3ncccc3Cl)cnc21,test,5,1,1,120259 +neg,NEG-C014261,Cn1c(=O)[nH]c2[nH]c(=O)[nH]c2c1=O,test,5,1,1,429948 +neg,NEG-C014265,Cn1c(=O)[nH]c2ccc(C(=O)N3CCOC(c4ccco4)C3)cc21,test,4,1,1,168040 +neg,NEG-C014291,Cn1c(=O)c2c(nc(N)n2CCCOc2ccccc2)n(C)c1=O,test,8,1,1,140252 +neg,NEG-C014297,Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(-c3ccccc3)nn2)n(C)c1=O,test,5,1,1,244166 +neg,NEG-C014306,Cn1c(=O)c2cc(C(=O)Nc3ccc(CCN4CCOCC4)cc3)n(C)c2n(C)c1=O,test,5,1,1,342514 +neg,NEG-C014321,Cn1c(=O)n(C)c2nc(NC(=O)CCC(=O)N3CCC(C)(c4ccccc4)CC3)ccc21,test,5,1,1,369552 +neg,NEG-C014322,Cn1c(=O)n(CC(=O)O)c2ccccc21,test,8,1,1,528 +neg,NEG-C014325,Cn1c(=O)oc2cc(NC(=O)NCC3CCN(c4ccc(F)cc4)C3)ccc21,test,5,1,1,284614 +neg,NEG-C014329,Cn1c(C#N)ccc1-c1ccc2c(c1)C(C)(C)OC(=S)N2,test,8,1,1,124526 +neg,NEG-C014333,Cn1c(C(=O)NCC2CCCO2)cc2c(=O)oc3ccccc3c21,test,5,1,1,210849 +neg,NEG-C014341,Cn1c(C(=O)O)cc(Br)c1Br,test,5,1,1,557552 +neg,NEG-C014346,Cn1c(C(F)(F)C(=O)O)nc2ccccc21,test,5,1,1,7764 +neg,NEG-C014350,Cn1c(C2C(C3CC3)CCN2C(=O)c2cnc3c(c2)CCOC3)n[nH]c1=O,test,5,1,1,262957 +neg,NEG-C014352,Cn1c(CCC(=O)O)nc2ccccc2c1=O,test,5,1,1,24279 +neg,NEG-C014364,Cn1c(CNC(=O)c2ccccc2)nnc1SCc1ccc(Cl)c(Cl)c1,test,8,1,1,472086 +neg,NEG-C014367,Cn1c(CSc2nc(=O)c3ccccc3[nH]2)nc2ccccc21,test,5,1,1,160144 +neg,NEG-C014375,Cn1c(N2CC[C@@H](NC(=O)Cn3cnc4ccccc43)C2)cc(=O)n(C)c1=O,test,7,1,1,260705 +neg,NEG-C014377,Cn1c(N2CC[C@@H](Nc3ncnn4cccc34)C2)cc(=O)n(C)c1=O,test,5,1,1,140638 +neg,NEG-C014378,Cn1c(NC(=O)CCC2CCOCC2)nc2c(Cl)cccc21,test,4,1,1,141274 +neg,NEG-C014381,Cn1c(NC(=S)Nc2ccc(Cl)cc2)cc(=O)n(C)c1=O,test,8,1,1,39633 +neg,NEG-C014388,Cn1c(SCC(=O)Nc2ccc(Cl)cc2)cc(=O)n(C)c1=O,test,5,1,1,60463 +neg,NEG-C014389,Cn1c(SCC(=O)Nc2ccccc2)nnc1-c1ccco1,test,5,1,1,88330 +neg,NEG-C014398,Cn1c2c(c(=O)n(C)c1=O)C(c1ccc(C(F)(F)F)cc1)C1=C(CC(C)(C)CC1=O)N2,test,6,1,1,489766 +neg,NEG-C014402,Cn1cc(-c2cc(CNC(=O)Cc3cccs3)ccn2)cn1,test,5,1,1,128650 +neg,NEG-C014407,Cn1cc(-c2ccc(CNC(=O)c3cc4ccccc4s3)cn2)cn1,test,5,1,1,532835 +neg,NEG-C014414,Cn1cc(-c2ccco2)nc1CCNC(=O)c1ccc(Cl)s1,test,5,1,1,86855 +neg,NEG-C014416,Cn1cc(-c2ccoc2C(=O)O)cn1,test,5,1,1,445642 +neg,NEG-C014421,Cn1cc(-c2cncc(C(=O)O)c2)cn1,test,4,1,1,9304 +neg,NEG-C014432,Cn1cc(/C=C/C(=O)c2cccc(F)c2)cc1/C=C/C(=O)NO,test,5,1,1,161892 +neg,NEG-C014444,Cn1cc(C(=O)NC2CCN(c3nc4c(F)cccc4o3)CC2)cn1,test,5,1,1,171184 +neg,NEG-C014450,Cn1cc(C(=O)N[C@@H]2C[C@H]2c2ccc(Br)c(F)c2)c2ccccc2c1=O,test,5,1,1,275058 +neg,NEG-C014453,Cn1cc(C(=O)Nc2cccc(-c3cn[nH]c3)c2)c(C(C)(C)C)n1,test,5,1,1,221879 +neg,NEG-C014455,Cn1cc(C(=O)Nc2ccncc2)c(C2CCOCC2)n1,test,6,1,1,99983 +neg,NEG-C014461,Cn1cc(C(=O)O)c(C(F)F)n1,test,5,1,1,429787 +neg,NEG-C014473,Cn1cc(C2C(=O)N=C(c3ccccc3)NN2C(=O)c2ccccc2)c2ccccc21,test,8,1,1,550120 +neg,NEG-C014478,Cn1cc(CC(NS(=O)(=O)c2ccc(F)cc2F)C(=O)O)cn1,test,8,1,1,451232 +neg,NEG-C014482,Cn1cc(CCCNC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)cn1,test,8,1,1,231870 +neg,NEG-C014486,Cn1cc(CCNc2nccn3nc(C(F)(F)F)cc23)cn1,test,8,1,1,40034 +neg,NEG-C014500,Cn1cc(NC(=O)N2CCOC3(CCCC3)C2)c(-c2ccccc2)n1,test,5,1,1,264937 +neg,NEG-C014513,Cn1cc(S(=O)(=O)N2CCCCC2)cc1C(=O)O,test,8,1,1,17464 +neg,NEG-C014518,Cn1cc(S(=O)(=O)NC2CCc3c(Cl)cccc32)cn1,test,5,1,1,41229 +neg,NEG-C014523,Cn1cc(S(=O)(=O)NCc2cccnc2-c2ccco2)cn1,test,5,1,1,62101 +neg,NEG-C014526,Cn1cc(S(=O)(=O)Nc2ccc3c(c2)N(C(=O)C2CC2)CC3)cn1,test,8,1,1,135928 +neg,NEG-C014532,Cn1cc([C@H]2OCCC[C@@H]2NC(=O)Nc2ccc(N3CCOCC3)nc2)cn1,test,5,1,1,480861 +neg,NEG-C014536,Cn1ccc(-c2cc(C(=O)O)[nH]n2)c1,test,5,1,1,446251 +neg,NEG-C014540,Cn1ccc(C(=O)N2CCC(C(=O)O)CC2)cc1=O,test,8,1,1,45657 +neg,NEG-C014557,Cn1ccc2ccc(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)cc21,test,5,1,1,246248 +neg,NEG-C014561,Cn1cccc1-c1noc(CNC(=O)c2ccc3[nH]ccc3c2)n1,test,8,1,1,162761 +neg,NEG-C014572,Cn1ccnc1-c1cccc(NC(=O)N2CCCC(CO)C2)c1,test,5,1,1,187622 +neg,NEG-C014576,Cn1ccnc1C(=O)c1cccc(NC(=O)CCCn2cnnn2)c1,test,8,1,1,132310 +neg,NEG-C014602,Cn1cnc2cc(CNC(=O)c3ccc4cc[nH]c4c3)ccc21,test,4,1,1,528040 +neg,NEG-C014617,Cn1cnnc1CNC(=O)c1ccc(-n2cnnn2)cc1Cl,test,5,1,1,22408 +neg,NEG-C014618,Cn1cnnc1N1CCN(C(C(=O)O)c2ccc(F)cc2)CC1,test,5,1,1,458734 +neg,NEG-C014625,Cn1nc(-c2ccc(F)cc2)cc1C(=O)Nc1ccc2c(c1)C(=O)NCC2,test,16,1,2,537413 +neg,NEG-C014637,Cn1nc(-c2ccccn2)cc1CNC(=O)Cc1ccc(F)cc1,test,4,1,1,206520 +neg,NEG-C014655,Cn1nc(C(=O)N2CCc3nc4cc[nH]n4c(=O)c3C2)c2ccccc21,test,8,1,1,205071 +neg,NEG-C014657,Cn1nc(C(=O)NCc2cccnc2-c2cccs2)ccc1=O,test,4,1,1,516048 +neg,NEG-C014662,Cn1nc(C(C)(C)C)c2cc(C(=O)O)cnc21,test,8,1,1,27597 +neg,NEG-C014673,Cn1nc(C(F)(F)F)cc1CC(=O)N1CCCC(CCC(=O)O)C1,test,8,1,1,514300 +neg,NEG-C014676,Cn1nc(C(F)F)c2cc(C(=O)O)sc21,test,5,1,1,437282 +neg,NEG-C014688,Cn1nc(CC(=O)O)c2ccccc2c1=O,test,4,1,1,10583 +neg,NEG-C014691,Cn1nc2c(c1C(=O)Nc1ccc3ncnn3c1)CCCC2,test,8,1,1,94424 +neg,NEG-C014696,Cn1nc2c(c1NC(=O)CCCC(=O)N1CCN(c3cccc(Cl)c3)CC1)CSC2,test,8,1,1,321326 +neg,NEG-C014704,Cn1ncc(C(=O)NCCc2c[nH]c3ccccc23)c1-n1cccc1,test,5,1,1,250065 +neg,NEG-C014712,Cn1ncc(C2CCC2)c1C(=O)O,test,8,1,1,440892 +neg,NEG-C014717,Cn1ncc(Cl)c1C(=O)NC(=S)NNS(=O)(=O)c1ccccc1,test,8,1,1,23524 +neg,NEG-C014751,Cn1nccc1-c1ccc(CCNC(=O)c2ccsc2)cc1,test,5,1,1,168397 +neg,NEG-C014766,Cn1nccc1C(=O)N1CCC[C@H]1C(=O)O,test,8,1,1,3281 +neg,NEG-C014767,Cn1nccc1C(=O)NC(=S)NNC(=O)Cc1cccs1,test,10,1,1,25642 +neg,NEG-C014772,Cn1nccc1C(=O)NCc1ccc(-c2nc(-c3cccs3)no2)s1,test,5,1,1,461366 +neg,NEG-C014779,Cn1nccc1C12CCC(C1)C2C(=O)NCCc1cnc(=O)[nH]c1,test,5,1,1,184499 +neg,NEG-C014781,Cn1nccc1C1CCCCN1C(=O)c1ccc[nH]c1=O,test,5,1,1,99973 +neg,NEG-C014785,Cn1nccc1CNC(=O)c1cnc(NC2CC2)s1,test,5,1,1,28023 +neg,NEG-C014810,Cn1nnc2cc(C(=O)NC3CC(=O)N(C4CCCCC4)C3)ccc21,test,8,1,1,229179 +neg,NEG-C014835,Cn1nnnc1SCC(=O)Nc1cccc(Br)c1,test,8,1,1,23 +neg,NEG-C014838,Cn1nnnc1SCCNC(=O)Nc1ccc(Cl)cc1,test,5,1,1,14159 +neg,NEG-C014839,Cn1nnnc1SCCn1c(=O)[nH]c2ccccc2c1=O,test,3,1,1,24698 +neg,NEG-C014843,FC(F)(F)Oc1ccc(Oc2ccnc(N3CCC(NC(=S)Nc4cccnc4)CC3)c2Cl)c(Cl)c1,test,5,1,1,348799 +neg,NEG-C014848,FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cc1,test,3,1,1,303123 +neg,NEG-C014849,FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1,test,23,1,2,481260 +neg,NEG-C014856,FC(F)(F)c1cccc(Nc2ccc(-c3ccccc3)nn2)c1,test,7,1,1,156702 +neg,NEG-C014883,Fc1ccc(-c2cn3nc(NCCn4ccnc4)sc3n2)cc1,test,5,1,1,85974 +neg,NEG-C014888,Fc1ccc(-c2nnc3n2N=C(c2cccs2)CS3)cc1,test,4,1,1,80744 +neg,NEG-C014903,Fc1ccc(Nc2nc(Nc3cccc(Cl)c3)nc(N3CCOCC3)n2)cc1Cl,test,5,1,1,242455 +neg,NEG-C014907,Fc1ccc(OCCNc2nccn3nc(C4CC4)cc23)cc1,test,5,1,1,467502 +neg,NEG-C014914,Fc1ccccc1-c1nc2ccn(Cc3ccc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)nn3)cc-2n1,test,5,1,1,550047 +neg,NEG-C014922,Ic1ccc2[nH]c3ccc(I)cc3c2c1,test,8,1,1,450847 +neg,NEG-C014932,N#C/C(=C\c1cn(-c2ccccc2)c2ccccc12)C(=O)O,test,5,1,1,198395 +neg,NEG-C014941,N#CC(c1ccc(F)cc1)c1c(Cl)cc(-n2ncc(=O)[nH]c2=O)cc1Cl,test,5,1,1,471752 +neg,NEG-C014949,N#CC1(CCCN2C(=O)NC3(CCOc4ccccc43)C2=O)CCOCC1,test,5,1,1,289877 +neg,NEG-C014952,N#CC1C(=O)Nc2[nH]c(=S)[nH]c(=O)c2C1c1cccs1,test,13,1,2,34835 +neg,NEG-C014954,N#CC1CC2(C1)CC(C(=O)O)C2,test,4,1,1,440294 +neg,NEG-C014956,N#CC1Cc2cccc(C(=O)O)c21,test,5,1,1,7150 +neg,NEG-C014957,N#CCC(=O)N(C(=O)Nc1ccc(I)cc1F)C1CC1,test,10,1,2,36985 +neg,NEG-C014961,N#CCCCNC(=O)[C@H]1Cc2ccccc2O[C@@H]1C(F)(F)F,test,8,1,1,89714 +neg,NEG-C014966,N#CCNC(=O)c1nn2c(c1Br)NC(c1ccccc1)CC2C(F)(F)F,test,5,1,1,118241 +neg,NEG-C014969,N#CCc1ccccc1C#Cc1ccc(CCC(=O)O)c(F)c1,test,5,1,1,532479 +neg,NEG-C014971,N#CN1CC[C@H](C(=O)Nc2ncc(N3CCOCC3)s2)C1,test,5,1,1,47444 +neg,NEG-C014972,N#CNC(=NCCCCCCOc1ccc(Cl)cc1)Nc1ccncc1,test,8,1,1,258102 +neg,NEG-C014975,N#Cc1c(-c2ccc(Br)cc2)[nH]c(=S)[nH]c1=O,test,7,1,1,448525 +neg,NEG-C014983,N#Cc1c(-c2cccs2)[nH]c(SCc2cccc(CC(=O)O)c2)nc1=O,test,5,1,1,199261 +neg,NEG-C014993,N#Cc1c(N)nc(SCc2csc(-c3ccc(Cl)cc3)n2)c(C#N)c1-c1ccc(OCCO)cc1,test,5,1,1,494543 +neg,NEG-C015001,N#Cc1c(NC(=O)c2cc(-c3ccccc3Cl)on2)sc2c1CCC2,test,5,1,1,198323 +neg,NEG-C015014,N#Cc1cc(Br)cc(S(=O)(=O)NC(=O)Cc2ccc(Cl)s2)c1,test,5,1,1,54117 +neg,NEG-C015020,N#Cc1cc(F)c(N2CCC([C@@H]3CC[C@H](C(=O)O)O3)CC2)c(F)c1,test,5,1,1,170522 +neg,NEG-C015029,N#Cc1cc2[nH]c(=O)c(=O)[nH]c2cc1[N+](=O)[O-],test,5,1,1,443722 +neg,NEG-C015035,N#Cc1ccc(-c2c(-c3ncn[nH]3)sc(N3CCOCC3)c2C#N)c(F)c1,test,5,1,1,199136 +neg,NEG-C015040,N#Cc1ccc(C(=O)N/N=C/c2ccc(N3CCCC3)cc2)c(F)c1,test,5,1,1,478138 +neg,NEG-C015045,N#Cc1ccc(C(=O)NCC2CCN(c3ncccn3)CC2)cc1,test,8,1,1,214628 +neg,NEG-C015054,N#Cc1ccc(CCC(=O)NCC2CCCN2c2ccccn2)cc1,test,4,1,1,539411 +neg,NEG-C015061,N#Cc1ccc(Cl)c(C(=O)Nc2cnn(-c3ncccn3)c2)c1,test,12,1,1,115580 +neg,NEG-C015063,N#Cc1ccc(Cn2nc(-c3cc(Cl)c(NCC(O)CO)nc3F)c3ccccc3c2=O)cc1,test,5,1,1,493455 +neg,NEG-C015070,N#Cc1ccc(NC(=O)NCC(O)c2ccccc2)cc1,test,8,1,1,123914 +neg,NEG-C015072,N#Cc1ccc(NC(=O)c2cc3nc(C(F)F)cc(C(F)F)n3n2)cc1,test,8,1,1,155569 +neg,NEG-C015078,N#Cc1ccc(S(=O)(=O)N2CCCC3CC32)c(NCCO)c1,test,8,1,1,459145 +neg,NEG-C015080,N#Cc1ccc(S(=O)(=O)NCC[C@H](O)C(=O)O)cc1,test,8,1,1,13516 +neg,NEG-C015082,N#Cc1ccc([C@@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1,test,5,1,1,373649 +neg,NEG-C015086,N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5oc(C(=O)O)cc5c4)CC3)c2c1,test,13,1,1,385409 +neg,NEG-C015088,N#Cc1ccc2c(c1)CN(S(=O)(=O)c1cccs1)[C@H](Cc1ccccc1)CN2Cc1cnc[nH]1,test,5,1,1,375188 +neg,NEG-C015089,N#Cc1ccc2ncnc(NC3CCC(N4CCOCC4)CC3)c2c1,test,5,1,1,262803 +neg,NEG-C015096,N#Cc1cccc(C(=O)NCc2ccc(-c3ccoc3)nc2)c1,test,8,1,1,199170 +neg,NEG-C015097,N#Cc1cccc(C(=O)Nc2cc(-c3ccccc3)nn2-c2ccccc2)c1,test,8,1,1,491470 +neg,NEG-C015101,N#Cc1cccc(NC(=O)C2=NOC(c3ccccc3)C2)c1,test,5,1,1,157955 +neg,NEG-C015107,N#Cc1ccccc1NC(=O)c1ccc(OCC2CCCO2)cc1,test,5,1,1,246307 +neg,NEG-C015113,N#Cc1ccnc(N2C(=O)CC[C@H]2C(=O)N(c2cncc(F)c2)[C@H](C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)c1,test,16,1,1,397434 +neg,NEG-C015117,N#Cc1ccsc1NC(=O)C(c1ccccc1)c1ccccc1,test,5,1,1,532509 +neg,NEG-C015119,N#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc[nH]c(=O)c12,test,8,1,1,24680 +neg,NEG-C015131,N#Cc1csc(C(=O)O)c1,test,10,1,1,557539 +neg,NEG-C015132,N#Cc1nc(-c2cccc3ccccc23)oc1NCCc1ccccc1,test,4,1,1,328719 +neg,NEG-C015150,N=C1CCCN1Cc1nc(O)nc(O)c1Cl,test,9,1,1,439929 +neg,NEG-C015165,NC(=O)C1(NC(=O)c2ccc(Cl)c3ncccc23)CCCCC1,test,5,1,1,523453 +neg,NEG-C015198,NC(=O)C1CCN(C(c2cccc(Cl)c2)c2sc3nc(-c4ccco4)nn3c2O)CC1,test,4,1,1,307890 +neg,NEG-C015212,NC(=O)CC[C@H](NC(=O)Cc1ccccc1)C(=O)O,test,5,1,1,45689 +neg,NEG-C015215,NC(=O)COc1c(F)cc(SCCNS(=O)(=O)c2ccccc2)cc1F,test,5,1,1,516701 +neg,NEG-C015219,NC(=O)CSc1nc2[nH]ncc2c(=O)n1-c1ccccc1,test,8,1,1,37302 +neg,NEG-C015229,NC(=O)N/N=C/c1ccc([N+](=O)[O-])o1,test,9,1,1,429953 +neg,NEG-C015230,NC(=O)N1CCCC(CNC(=O)[C@@H]2C[C@@H](O)CN2S(=O)(=O)c2ccc(F)cc2)C1,test,5,1,1,232852 +neg,NEG-C015238,NC(=O)NC1(C(=O)N2CCC(c3ccc(O)cc3)CC2)CC1,test,5,1,1,145363 +neg,NEG-C015244,NC(=O)NCCC[C@@H](NC(=O)Cc1csc(-c2cccc(Br)c2)n1)C(=O)O,test,5,1,1,173787 +neg,NEG-C015249,NC(=O)NCCC[C@@H](NC(=O)Cn1ccc2ccc(OCc3ccccc3)cc21)C(=O)O,test,8,1,1,356301 +neg,NEG-C015250,NC(=O)NCCC[C@@H](NC(=O)Cn1ccc2ccccc21)C(=O)O,test,5,1,1,144155 +neg,NEG-C015261,NC(=O)Nc1sc(-c2ccc(F)cc2)cc1C(N)=O,test,5,1,1,21860 +neg,NEG-C015262,NC(=O)[C@@H](CC1CC1)[C@@H](CCC(F)(F)F)C(=O)N[C@H]1N=C(c2ccccc2)c2cccc(F)c2NC1=O,test,5,1,1,384986 +neg,NEG-C015265,NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1,test,5,1,1,464144 +neg,NEG-C015266,NC(=O)[C@@H]1CCCc2c1[nH]c1ccc(Cl)cc21,test,5,1,1,39532 +neg,NEG-C015287,NC(=O)c1cc(NC(=O)N2CCOCC2C2CCCCC2O)ccc1F,test,8,1,1,230435 +neg,NEG-C015289,NC(=O)c1cc(NC(=O)c2ccccc2OC(F)(F)F)ccc1F,test,8,1,1,81145 +neg,NEG-C015290,NC(=O)c1cc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccncc2)ccc1F,test,8,1,1,328293 +neg,NEG-C015293,NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,test,5,1,1,432632 +neg,NEG-C015294,NC(=O)c1ccc(-c2cnn3ccc(NCc4cccnc4)nc23)cc1,test,8,1,1,242209 +neg,NEG-C015295,NC(=O)c1ccc(-c2nc(-c3ccc4c(c3)OCCO4)c(-c3ccccn3)[nH]2)cc1,test,5,1,1,348255 +neg,NEG-C015305,NC(=O)c1ccc(N2CCCCC2)c(NC(=O)c2ccnnc2)c1,test,8,1,1,177165 +neg,NEG-C015307,NC(=O)c1ccc(NC(=O)N2CCCC2Cc2ccc(F)cc2)cc1,test,8,1,1,251835 +neg,NEG-C015310,NC(=O)c1ccc(NC(=O)c2ccc(Cl)c(N3CCNC3=O)c2)cn1,test,8,1,1,120238 +neg,NEG-C015312,NC(=O)c1cccc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)c1,test,8,1,1,198992 +neg,NEG-C015318,NC(=O)c1cccc(NC(=O)NCCOc2ccc(F)cc2)c1,test,5,1,1,126569 +neg,NEG-C015321,NC(=O)c1cccc(Oc2ccc(NC(=O)[C@@H]3C[C@H]3c3ccc(F)cc3)cn2)c1,test,8,1,1,329136 +neg,NEG-C015332,NC(=O)c1ccn(-c2ccc(NC(=O)C3CC4CCC3O4)cc2)n1,test,8,1,1,172448 +neg,NEG-C015334,NC(=O)c1cnc(NC(=O)C2CCN(CC(F)(F)F)CC2)s1,test,8,1,1,27536 +neg,NEG-C015336,NC(=O)c1cnccc1N1CCC(c2nc3cc(C(F)(F)F)ccc3s2)CC1,test,2,1,1,243279 +neg,NEG-C015339,NC(=O)c1nc(-c2c(F)cccc2Cl)oc1Nc1ccc(C(=O)N2CCOCC2)cc1,test,5,1,1,304832 +neg,NEG-C015343,NC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccccc12,test,5,1,1,306183 +neg,NEG-C015346,NC(=O)c1nsc2c(=O)n(CC(=O)NC3CCCC3)cnc12,test,13,1,2,43876 +neg,NEG-C015348,NC(=S)N/N=C(/c1ccc(C(F)(F)F)cc1)c1ccccn1,test,5,1,1,56444 +neg,NEG-C015353,NC(C(=O)Nc1ncc(Cc2ccc(C(F)(F)F)cc2)s1)C1CCOCC1,test,8,1,1,216539 +neg,NEG-C015356,NC(C(=O)O)c1ccc(Cl)c(F)c1,test,5,1,1,437808 +neg,NEG-C015367,NC(Cc1c[nH]c2cc(F)ccc12)C(=O)O,test,5,1,1,11521 +neg,NEG-C015370,NC(Cc1ccc(Cl)cc1)C(=O)O,test,10,1,1,439316 +neg,NEG-C015375,NC(N)=NCCC[C@H](N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O,test,5,1,1,115103 +neg,NEG-C015381,NC(N)=NCCC[C@H](NC(=O)[C@@H]1CCCCN1C(=O)[C@H](N)Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1,test,5,1,1,395956 +neg,NEG-C015383,NC(N)=NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCN=C(N)N)C(=O)O,test,2,1,1,425054 +neg,NEG-C015397,NC1=NC(=O)C2N=CN(C3OC4COP(=O)(O)OC4C3O)C2=N1,test,8,1,1,2942 +neg,NEG-C015400,NC1CC2CC(C(=O)NCc3[nH]ncc3Br)CC12,test,5,1,1,30015 +neg,NEG-C015404,NCC(=O)N1C[C@H](NC(=O)c2ccccc2)C[C@H]1C(=O)O,test,5,1,1,510319 +neg,NEG-C015409,NCC(=O)Nc1ccc(C(N)=O)cc1,test,4,1,1,440139 +neg,NEG-C015410,NCC(O)CCC(N)C(=O)O,test,4,1,1,429265 +neg,NEG-C015413,NCCC(NC(=O)c1n[nH]c2c1CNCC2)C(F)(F)F,test,5,1,1,17219 +neg,NEG-C015417,NCCCCC(N)C(=O)O,test,3,1,1,557457 +neg,NEG-C015434,NCCNc1nonc1C(=Nc1ccc(F)c(Br)c1)NO,test,5,1,1,12337 +neg,NEG-C015440,NCCc1cc(O)c(O)c(O)c1,test,4,1,1,435713 +neg,NEG-C015444,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1O,test,5,1,1,477480 +neg,NEG-C015448,NP(N)(=O)NC(=O)c1ccc(F)cc1,test,5,1,1,434197 +neg,NEG-C015477,NS(=O)(=O)c1cc2c(cc1Cl)NC(C1CC3C=CC1C3)NS2(=O)=O,test,8,1,1,65361 +neg,NEG-C015481,NS(=O)(=O)c1ccc(-c2sncc2-c2ccc(F)cc2)cc1,test,8,1,1,82636 +neg,NEG-C015484,NS(=O)(=O)c1ccc(-n2nc(CCCNC(=O)Nc3ccc(C(F)(F)F)cc3)cc2-c2ccccc2)cc1,test,5,1,1,495644 +neg,NEG-C015499,NS(=O)(=O)c1ccc(NC2=CC(=O)c3ccccc3C2=O)cc1,test,5,1,1,117600 +neg,NEG-C015511,NS(=O)(=O)c1cnccc1Nc1cccc(Br)c1,test,7,1,1,10047 +neg,NEG-C015512,N[C@@H](CC(=O)N1CCc2c(nc(C(F)(F)F)nc2C(F)(F)F)C1)CN1CC(F)(F)CCC1=O,test,4,1,1,213027 +neg,NEG-C015522,N[C@@H](CCC(=O)Nc1ccc([N+](=O)[O-])cc1)C(=O)O,test,5,1,1,504472 +neg,NEG-C015526,N[C@@H](CCCCNCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O,test,2,1,1,33964 +neg,NEG-C015538,N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O,test,29,1,1,512161 +neg,NEG-C015544,N[C@@H](Cc1ccc(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O,test,8,1,1,456218 +neg,NEG-C015546,N[C@@H]1CCCC[C@H]1NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1,test,16,1,1,95633 +neg,NEG-C015549,N[C@@]1(C(=O)O)CS(=O)(=O)[C@H]2[C@H](C(=O)O)[C@H]21,test,5,1,1,434681 +neg,NEG-C015552,N[C@H](CCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O,test,5,1,1,139487 +neg,NEG-C015557,N[C@H](c1ccccc1)[C@H](NS(=O)(=O)C(F)(F)F)c1ccccc1,test,8,1,1,89737 +neg,NEG-C015560,N[C@H]1C[C@H]2CC(C(=O)Nc3cnn(Cc4cccnc4)c3)C[C@H]21,test,5,1,1,184172 +neg,NEG-C015561,N[C@](CC1c2ccccc2Oc2ccccc21)(C(=O)O)[C@H]1C[C@@H]1C(=O)O,test,5,1,1,538124 +neg,NEG-C015565,Nc1[nH]nc(Nc2ccccc2)c1-c1nc2ccccc2s1,test,6,1,1,119547 +neg,NEG-C015575,Nc1c(C(=O)NCC(=O)O)sc2nc3c(cc12)CCCC3,test,8,1,1,64102 +neg,NEG-C015577,Nc1c(C(=O)NCc2ccc(C(=O)NCCCC3CCCCC3)cc2)cnn1-c1ccccc1,test,4,1,1,395102 +neg,NEG-C015590,Nc1c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc2n1-c1ccc(F)cc1,test,7,1,1,328120 +neg,NEG-C015612,Nc1ccc(S(=O)(=O)NC(=O)c2ccccc2)cc1,test,12,1,1,38629 +neg,NEG-C015621,Nc1ccc(SCC(=O)Nc2ccc3nc(NC(=O)c4ccc(C(F)(F)F)cc4)sc3c2)cc1,test,8,1,1,347815 +neg,NEG-C015637,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1,test,5,1,1,559070 +neg,NEG-C015643,Nc1n[nH]c(Cl)cc1=O,test,3,1,1,424633 +neg,NEG-C015651,Nc1nc(=O)c2c([nH]1)NCC1CN(c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)C(=O)N21,test,5,1,1,483010 +neg,NEG-C015657,Nc1nc(=O)c2nc(CNc3ccc(C(=O)O)cc3)cnc2[nH]1,test,5,1,1,58334 +neg,NEG-C015659,Nc1nc(=O)c2ncn(CCC(CO)CO)c2[nH]1,test,12,1,1,5079 +neg,NEG-C015669,Nc1nc(C(=O)O)c(C(F)(F)F)s1,test,5,1,1,427180 +neg,NEG-C015674,Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,test,5,1,1,2359 +neg,NEG-C015696,Nc1ncc(C#Cc2c(F)ccc(NS(=O)(=O)c3cc(Cl)cc(CO)c3Cl)c2F)cn1,test,5,1,1,238613 +neg,NEG-C015697,Nc1ncc(C(=O)NC2CN(C(=O)C3CC3)C2)c2ccc(-c3cccc(F)c3)nc12,test,5,1,1,489332 +neg,NEG-C015702,Nc1nccc(C2CCCN(C(=O)c3cccc(NS(=O)(=O)c4ccc(F)c(F)c4)c3)C2)n1,test,4,1,1,332557 +neg,NEG-C015707,Nc1nccnc1C(=O)Nc1cccc(N2C(=O)CNC2=O)c1,test,5,1,1,58321 +neg,NEG-C015713,Nc1ncnc2c1ccn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,test,5,1,1,448042 +neg,NEG-C015719,Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]2[C@H]1O,test,8,1,1,2926 +neg,NEG-C015731,Nc1nnc(SCC(=O)Nc2cccc3nsnc23)s1,test,5,1,1,8577 +neg,NEG-C015738,Nc1nonc1C(=O)N/N=C/c1ccc(N2CCOCC2)cc1,test,4,1,1,67545 +neg,NEG-C015740,Nc1sc(-c2ccccc2)cc1C(=O)Nc1ccc(F)cc1,test,8,1,1,521699 +neg,NEG-C015774,O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1CC(O)(C(=O)O)C[C@@H](OC(=O)/C=C/c2ccc(O)c(O)c2)C1O,test,27,1,2,376162 +neg,NEG-C015781,O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1[C@H](O)C[C@@](O)(C(=O)O)C[C@H]1OC(=O)/C=C/c1ccc(O)c(O)c1,test,8,1,1,376219 +neg,NEG-C015782,O=C(/C=C/c1ccc(O)c(O)c1)O[C@H](C(=O)O)[C@](O)(Cc1ccc(O)c(O)c1)C(=O)O,test,8,1,1,278720 +neg,NEG-C015785,O=C(/C=C/c1ccc(O)c(O)c1)O[C@H]1[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@@]2(CO)O[C@@H]12,test,4,1,1,549395 +neg,NEG-C015802,O=C(/C=C/c1ccc(O)cc1)CC(=O)/C=C/c1ccc(O)cc1,test,8,1,1,478040 +neg,NEG-C015825,O=C(/C=C/c1ccc(O)cc1)O[C@@H]1C[C@@](O)(C(=O)O)C[C@@H](O)[C@@H]1O,test,5,1,1,136358 +neg,NEG-C015836,O=C(/C=C/c1ccc(O)cc1)c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@](O)(CO)[C@H]2O)cc1O,test,8,1,1,387452 +neg,NEG-C015842,O=C(/C=C/c1ccccc1)NC(NC(=S)Nc1ccc(Cl)cc1)C(Cl)(Cl)Cl,test,5,1,1,201267 +neg,NEG-C015843,O=C(/C=C/c1ccccc1)NC(NC(=S)Nc1cccc2cccnc12)C(Cl)(Cl)Cl,test,5,1,1,541239 +neg,NEG-C015850,O=C(/C=C/c1ccccc1)c1c(O)cc(O)cc1O,test,8,1,1,84637 +neg,NEG-C015853,O=C(/C=C/c1ccccc1O)/C=C/c1ccccc1O,test,5,1,1,160467 +neg,NEG-C015874,O=C(C1NCc2[nH]ncc21)N1CCC(c2cccc(F)c2F)CC1,test,5,1,1,170553 +neg,NEG-C015891,O=C(CC(c1ccsc1)n1cccc1)NCCn1ccnc1,test,5,1,1,518098 +neg,NEG-C015912,O=C(CC1CCCC(=O)N1)Nc1ccc(Oc2ccccc2F)nc1,test,8,1,1,209564 +neg,NEG-C015913,O=C(CC1CCCC(=O)N1)Nc1nn(CC(F)(F)F)cc1Cl,test,8,1,1,26228 +neg,NEG-C015920,O=C(CC1CCCCO1)NCCc1cccc(C(=O)O)c1,test,8,1,1,147324 +neg,NEG-C015933,O=C(CC1Sc2ccccc2NC1=O)Nc1nncs1,test,5,1,1,22031 +neg,NEG-C015942,O=C(CCC(=O)Nc1noc2ccccc12)Nc1ccc(F)cc1,test,8,1,1,159448 +neg,NEG-C015945,O=C(CCC(F)(F)F)NCC(O)c1ccc(-c2ccsc2)s1,test,8,1,1,61178 +neg,NEG-C015956,O=C(CCC1CCNC1)NC1CC(=O)N(c2cccc(C(F)(F)F)c2)C1,test,5,1,1,223660 +neg,NEG-C015961,O=C(CCC1CCNC1)Nc1ccc(C(=O)N2CCc3ccccc32)cc1,test,5,1,1,339328 +neg,NEG-C015993,O=C(CCCOc1ccc(Cl)cc1Cl)Nc1nccs1,test,5,1,1,506964 +neg,NEG-C015995,O=C(CCCSc1ccc(NC(=O)C2CC2)nn1)NCc1ccccc1Cl,test,8,1,1,254989 +neg,NEG-C015996,O=C(CCCSc1nc2sc3c(c2c(=O)[nH]1)CCCC3)NCCO,test,8,1,1,463624 +neg,NEG-C016007,O=C(CCCc1nc(=O)c2ccccc2[nH]1)Nc1ccncc1,test,8,1,1,466905 +neg,NEG-C016010,O=C(CCCn1c(=O)[nH]c2ccc(Br)cc2c1=O)NCc1cccc(Cl)c1,test,5,1,1,242339 +neg,NEG-C016017,O=C(CCCn1cnnn1)N1CCCC1c1nc2ccccc2[nH]1,test,8,1,1,518857 +neg,NEG-C016018,O=C(CCCn1cnnn1)Nc1ccc(Cn2cncn2)cc1,test,8,1,1,67630 +neg,NEG-C016026,O=C(CCN1C[C@H](O)C[C@H]1CO)Nc1ccccc1[N+](=O)[O-],test,5,1,1,455028 +neg,NEG-C016028,O=C(CCNC(=O)C1CCCN1C(=O)Cc1ccccc1)NCc1cccnc1,test,5,1,1,341126 +neg,NEG-C016030,O=C(CCNNC(=O)c1ccncc1)NCc1ccccc1,test,5,1,1,462743 +neg,NEG-C016033,O=C(CCNc1cnc2cnccn12)Nc1ccc2c(c1)OCO2,test,5,1,1,124789 +neg,NEG-C016038,O=C(CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(O)cc1,test,5,1,1,459863 +neg,NEG-C016047,O=C(CCSc1nnnn1-c1ccccc1)Nc1cccc2ccccc12,test,5,1,1,276892 +neg,NEG-C016054,O=C(CCc1ccc(=O)[nH]c1)N1CCn2nc(C(F)(F)F)cc2C1,test,8,1,1,89891 +neg,NEG-C016060,O=C(CCc1ccc(O)c(O)c1)NCCCNCCCCNCCCNC(=O)CCc1ccc(O)c(O)c1,test,4,1,1,401144 +neg,NEG-C016061,O=C(CCc1ccc(O)cc1)CC(CCc1ccc(O)cc1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,test,5,1,1,550777 +neg,NEG-C016064,O=C(CCc1ccc(O)cc1)CC(O)CCc1ccc(O)cc1,test,8,1,1,480021 +neg,NEG-C016067,O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,test,5,1,1,318991 +neg,NEG-C016069,O=C(CCc1ccc(O)cc1)c1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1O,test,5,1,1,319249 +neg,NEG-C016082,O=C(CCc1ccccc1)N1CCCC2(C1)Nc1cccnc1N=C2NC1CCCC1,test,4,1,1,495304 +neg,NEG-C016101,O=C(CCc1cncnc1)N1CCCCC1c1ncc(-c2cccc(F)c2)[nH]1,test,8,1,1,312823 +neg,NEG-C016103,O=C(CCc1csc2nc(C3CC3)cn12)NCc1ccccc1F,test,4,1,1,209647 +neg,NEG-C016121,O=C(CCn1[nH]c(=O)ccc1=O)N1CC[C@H]2C[C@@]2(O)C1,test,5,1,1,452108 +neg,NEG-C016138,O=C(CCn1cnc2cc(F)c(F)cc21)NC1CC1,test,5,1,1,39680 +neg,NEG-C016160,O=C(CN1CCC(c2nc3ccccc3[nH]2)CC1)Nc1ccccc1C(F)(F)F,test,8,1,1,310576 +neg,NEG-C016161,O=C(CN1CCC(c2ncn[nH]2)CC1)N1CCCCC1,test,2,1,1,78749 +neg,NEG-C016163,O=C(CN1CCC(n2ccnn2)C1)Nc1ccc(Cl)cc1Cl,test,4,1,1,62846 +neg,NEG-C016173,O=C(CN1CCC[C@@H]1CO)Nc1ccc2[nH]c(=O)[nH]c2c1,test,5,1,1,72313 +neg,NEG-C016177,O=C(CN1CCN(c2cccc(Cl)c2)C1=O)Nc1nccs1,test,8,1,1,59055 +neg,NEG-C016186,O=C(CNC(=O)C1(N2CCOCC2)CCC1)Nc1ccccc1,test,8,1,1,189991 +neg,NEG-C016193,O=C(CNC(=O)c1ccc(-c2ccccc2)cc1)NC1CCCc2ccccc21,test,8,1,1,375420 +neg,NEG-C016207,O=C(CNC(=O)c1cccs1)NCCc1c[nH]c2ccccc12,test,5,1,1,167200 +neg,NEG-C016237,O=C(COc1ccc(Cl)cc1)Nc1cnn(CC2CCOCC2)c1,test,8,1,1,178616 +neg,NEG-C016240,O=C(COc1ccc(Cl)cc1Cl)Nc1ccc(C(=O)N2CCCCC2)cc1,test,8,1,1,281201 +neg,NEG-C016241,O=C(COc1ccc(Cl)cc1Cl)Nc1ccc2c(c1)N(C(=O)c1ccco1)CC2,test,5,1,1,303112 +neg,NEG-C016244,O=C(COc1ccc(Cl)cc1S(=O)(=O)NCC1CCCO1)N1CCOCC1,test,8,1,1,189387 +neg,NEG-C016257,O=C(COc1ccc(S(=O)(=O)NCc2ccccc2)cc1Cl)N1CCCCCC1,test,8,1,1,319411 +neg,NEG-C016265,O=C(COc1ccc2c3c(c(=O)oc2c1)CCCC3)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,test,5,1,1,384173 +neg,NEG-C016271,O=C(COc1cccc2c1CCN(Cc1ccc(F)cc1)C2=O)Nc1ccc2c(c1)OCO2,test,8,1,1,373948 +neg,NEG-C016272,O=C(COc1cccc2c1CCNC2=O)Nc1ccc(F)cc1,test,8,1,1,161910 +neg,NEG-C016273,O=C(COc1cccc2ccccc12)N/N=C/c1cccnc1,test,5,1,1,527549 +neg,NEG-C016276,O=C(COc1ccccc1)NCC1CC(=O)N(Cc2ccc(F)cc2)C1,test,5,1,1,482575 +neg,NEG-C016284,O=C(COc1ccccc1)Nc1nc2c(F)cc(F)cc2s1,test,8,1,1,81080 +neg,NEG-C016298,O=C(CS(=O)(=O)c1ccc(Cl)cc1)c1cc2ccccc2o1,test,8,1,1,116421 +neg,NEG-C016309,O=C(CSCc1cc(=O)[nH]c(=O)[nH]1)Nc1ccc(Cl)cc1,test,8,1,1,507069 +neg,NEG-C016317,O=C(CSc1cc(NCc2ccc(Cl)cc2)ncn1)Nc1cc(F)ccc1F,test,8,1,1,239790 +neg,NEG-C016327,O=C(CSc1ccc(F)cc1)Nc1ccccc1Cc1nc(-c2ccco2)no1,test,5,1,1,303549 +neg,NEG-C016329,O=C(CSc1ccc2ccccc2c1)Nc1nncs1,test,8,1,1,508896 +neg,NEG-C016339,O=C(CSc1nc(=O)[nH]c2c1CCC2)c1ccc(Cl)cc1,test,5,1,1,85224 +neg,NEG-C016341,O=C(CSc1nc(=O)c2ccccc2[nH]1)c1ccc(Cl)cc1,test,8,1,1,116321 +neg,NEG-C016343,O=C(CSc1nc(=O)n(CCN2CCOCC2)c2c1CCCC2)Nc1ccc(F)c(F)c1,test,5,1,1,340556 +neg,NEG-C016346,O=C(CSc1nc2[nH]ncc2c(=O)n1-c1ccccc1)Nc1cccc(C(F)(F)F)c1,test,8,1,1,274038 +neg,NEG-C016352,O=C(CSc1nc2ccccc2n1Cc1ccc(Cl)cc1)N/N=C/c1ccccn1,test,5,1,1,329028 +neg,NEG-C016353,O=C(CSc1nc2ccccc2s1)N/N=C/c1ccc(Cl)s1,test,5,1,1,55264 +neg,NEG-C016355,O=C(CSc1nc2ccsc2c(=O)n1-c1ccc(F)cc1)Nc1ncn[nH]1,test,8,1,1,116607 +neg,NEG-C016369,O=C(CSc1nnc2c3cc(-c4ccccc4)nn3ccn12)NCc1ccccc1,test,5,1,1,329606 +neg,NEG-C016373,O=C(C[C@@H]1CNC[C@H]1O)NCc1cncc2c1CCC2,test,4,1,1,108210 +neg,NEG-C016376,O=C(C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)OC1CCCCC1,test,5,1,1,378566 +neg,NEG-C016388,O=C(Cc1c[nH]c2ccccc12)N1CCN(S(=O)(=O)c2cccc3nsnc23)CC1,test,5,1,1,280683 +neg,NEG-C016389,O=C(Cc1c[nH]c2ccccc12)N1CCc2nc3cc[nH]n3c(=O)c2C1,test,5,1,1,244041 +neg,NEG-C016395,O=C(Cc1c[nH]c2ncccc12)N1CC(C(F)(F)F)C1,test,5,1,1,38049 +neg,NEG-C016396,O=C(Cc1c[nH]c2ncccc12)N1CCc2c1cccc2C(F)(F)F,test,2,1,1,200017 +neg,NEG-C016419,O=C(Cc1ccc(Cl)cc1)Nc1cnc(-c2ccccc2)nc1,test,8,1,1,199775 +neg,NEG-C016421,O=C(Cc1ccc(Cl)cn1)Nc1cc(N2CCCS2(=O)=O)ccc1F,test,5,1,1,122477 +neg,NEG-C016427,O=C(Cc1ccc(F)cc1)NCc1ccc(-c2ccoc2)nc1,test,4,1,1,201799 +neg,NEG-C016441,O=C(Cc1ccc(O)cc1)N1CCCC1CC(O)c1ccccc1,test,5,1,1,291058 +neg,NEG-C016448,O=C(Cc1ccc2ccccc2c1)Nc1cccc(Br)c1,test,8,1,1,199609 +neg,NEG-C016458,O=C(Cc1cccc(F)c1)N[C@H]1CCC(=O)N[C@@H]1c1ccccc1,test,7,1,1,478844 +neg,NEG-C016460,O=C(Cc1cccc(F)c1)Nc1cn[nH]c1C1CCNC1,test,5,1,1,95773 +neg,NEG-C016465,O=C(Cc1cccc2ccccc12)Nc1ccc2scnc2c1,test,4,1,1,532498 +neg,NEG-C016466,O=C(Cc1cccc2ccccc12)Nc1cccc(N2CCCCC2=O)c1,test,3,1,1,350918 +neg,NEG-C016474,O=C(Cc1ccccc1)NCCCNC(=O)c1cccs1,test,8,1,1,134685 +neg,NEG-C016486,O=C(Cc1ccccc1Cl)NCCS(=O)(=O)N1CCN(c2ccccn2)CC1,test,5,1,1,261369 +neg,NEG-C016488,O=C(Cc1ccccc1Cl)Nc1ccc(-c2ccc3nncn3n2)cc1,test,8,1,1,477624 +neg,NEG-C016493,O=C(Cc1ccccc1[N+](=O)[O-])Nc1ccc(-c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2F)cc1,test,6,1,1,347499 +neg,NEG-C016514,O=C(Cc1csc(-c2ccc(Cl)cc2)n1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,test,5,1,1,328907 +neg,NEG-C016517,O=C(Cc1csc(-c2cccc(Br)c2)n1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,test,5,1,1,328830 +neg,NEG-C016523,O=C(Cc1csc(-n2cccc2)n1)NC(c1ccccc1)c1nc2ccccc2[nH]1,test,4,1,1,348768 +neg,NEG-C016531,O=C(Cc1csc(Nc2cccc(Cl)c2)n1)NCc1ccco1,test,14,1,2,119961 +neg,NEG-C016538,O=C(Cc1nc(-c2ccccn2)n[nH]1)Nc1cc(F)ccc1F,test,8,1,1,455901 +neg,NEG-C016539,O=C(Cc1nc(-c2ccccn2)n[nH]1)Nc1ccc(Cl)cc1,test,8,1,1,83392 +neg,NEG-C016543,O=C(Cc1nnc(-c2cnc(NC3Cc4ccccc4C3)nc2)o1)N1CCc2n[nH]nc2C1,test,8,1,1,545017 +neg,NEG-C016572,O=C(Cn1cc(-c2nc(-c3cccc(Br)c3)no2)ccc1=O)NC1CCCC1,test,5,1,1,279029 +neg,NEG-C016577,O=C(Cn1cc(S(=O)(=O)N2CCCC2)ccc1=O)c1ccc(-c2cccc(C(F)(F)F)c2)cc1,test,8,1,1,362816 +neg,NEG-C016580,O=C(Cn1ccc2c(Br)cccc21)N[C@@H](Cc1ccccc1)C(=O)O,test,5,1,1,242388 +neg,NEG-C016582,O=C(Cn1ccc2ccc(F)cc21)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,test,5,1,1,305249 +neg,NEG-C016590,O=C(Cn1ccn2nccc2c1=O)NCc1ccc(Cl)cc1,test,5,1,1,512389 +neg,NEG-C016593,O=C(Cn1ccnc1[N+](=O)[O-])NCC(F)(F)C(F)(F)F,test,5,1,1,437895 +neg,NEG-C016594,O=C(Cn1ccs/c1=N\C(=O)C(F)(F)F)c1ccccc1,test,8,1,1,54828 +neg,NEG-C016604,O=C(Cn1cnc2ccccc21)NCC1Cc2ccccc2CO1,test,8,1,1,249153 +neg,NEG-C016606,O=C(Cn1cnc2ccccc2c1=O)NCc1ccc(Cl)cc1,test,5,1,1,158728 +neg,NEG-C016616,O=C(Cn1nc(-c2ccccc2)ccc1=O)N[C@@H](Cc1ccccc1)C(=O)O,test,5,1,1,307316 +neg,NEG-C016623,O=C(Cn1nc(C(F)(F)F)c2c1CCOC2)NCc1nccs1,test,8,1,1,39965 +neg,NEG-C016640,O=C(Cn1nnc(-c2ccccc2)n1)N/N=C/c1ccccc1C(F)(F)F,test,5,1,1,521681 +neg,NEG-C016650,O=C(N/N=C(\CC(=O)c1cccs1)C(F)(F)F)c1cccnc1,test,8,1,1,55378 +neg,NEG-C016651,O=C(N/N=C/C1CCCCC1)c1ccc(C(=O)N/N=C/C2CCCCC2)o1,test,2,1,1,299298 +neg,NEG-C016656,O=C(N/N=C/c1ccc(Br)cc1)c1n[nH]c2c1CCCC2,test,5,1,1,89065 +neg,NEG-C016661,O=C(N/N=C/c1ccc(Cl)s1)c1csc2c1CCCC2,test,5,1,1,58989 +neg,NEG-C016678,O=C(N/N=C/c1cccs1)c1ccc(C(=O)N/N=C/c2cccs2)nc1,test,5,1,1,158186 +neg,NEG-C016688,O=C(N1CCC(n2nc(C3CC3)[nH]c2=O)CC1)C12CSC(C1)C2,test,5,1,1,149163 +neg,NEG-C016696,O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(OC(F)(F)C(F)OC(F)(F)F)c(Cl)c1,test,8,1,1,198032 +neg,NEG-C016704,O=C(NC(=S)Nc1ccc(Br)c(Cl)c1)C1CC1,test,8,1,1,10023 +neg,NEG-C016727,O=C(NC(CO)CO)c1nccnc1-c1nc2ccccc2s1,test,8,1,1,88437 +neg,NEG-C016737,O=C(NC(Cc1cc(=O)[nH]c2ccccc12)C(=O)O)c1ccccc1Cl,test,8,1,1,239895 +neg,NEG-C016741,O=C(NC(Cc1ccccc1)C(=O)O)c1ccc2nc(-n3cccc3)sc2c1,test,5,1,1,304304 +neg,NEG-C016756,O=C(NC(c1cccnc1)C1CCOCC1)c1ccsc1,test,5,1,1,134625 +neg,NEG-C016757,O=C(NC(c1cccs1)C1CCOCC1)c1cncc(F)c1,test,8,1,1,130484 +neg,NEG-C016764,O=C(NC1(C(=O)O)CCCC1)C1CC12CCCC2,test,5,1,1,77556 +neg,NEG-C016771,O=C(NC1(C(=O)O)CCOC1)C1CC(=O)N(c2ccccc2Cl)C1,test,8,1,1,129612 +neg,NEG-C016774,O=C(NC1(C(=O)O)CCOCC1)c1cn2ccccc2n1,test,4,1,1,64204 +neg,NEG-C016778,O=C(NC1(C(F)(F)F)NC(=O)N(C2CCCCC2)C1=O)C1CCCCC1,test,8,1,1,192222 +neg,NEG-C016785,O=C(NC1(c2cccs2)CCOCC1)c1ccc(Cl)s1,test,5,1,1,60579 +neg,NEG-C016790,O=C(NC1CC(=O)N(C2CC2)C1)c1ccc(Br)cc1,test,16,1,1,62580 +neg,NEG-C016791,O=C(NC1CC(=O)N(C2CCCCC2)C1)c1cnc2ccsc2c1,test,8,1,1,220764 +neg,NEG-C016797,O=C(NC1CC1)C(c1ccccc1)n1cc(C2(O)CCCCC2)nn1,test,8,1,1,264894 +neg,NEG-C016804,O=C(NC1CC1)c1nc(Nc2ccc(F)cc2)c2ccccc2n1,test,5,1,1,201899 +neg,NEG-C016812,O=C(NC1CCC(Oc2ccc(C(=O)O)cc2)CC1)NC12CC3CC(CC(C3)C1)C2,test,8,1,1,371315 +neg,NEG-C016816,O=C(NC1CCCC1)N1CCCC1c1nc(-c2ccccc2)n[nH]1,test,8,1,1,229041 +neg,NEG-C016847,O=C(NC1CCOCC1)N1CCN(c2ncc(F)cn2)C(=O)C1,test,4,1,1,71311 +neg,NEG-C016871,O=C(NC1C[C@@H]2C[C@H]1CN2S(=O)(=O)c1ccc2c(c1)OCCO2)c1cccs1,test,5,1,1,253333 +neg,NEG-C016883,O=C(NCC(=O)N1CCCC1c1nn[nH]n1)c1ccc(C(F)(F)F)cc1,test,8,1,1,90035 +neg,NEG-C016901,O=C(NCC(O)(c1ccsc1)c1cccs1)c1cccc2ccccc12,test,8,1,1,304521 +neg,NEG-C016929,O=C(NCC(c1ccsc1)c1ccco1)c1cncc(Br)c1,test,8,1,1,118304 +neg,NEG-C016932,O=C(NCC1(C(=O)O)CC1)c1cscc1C(F)(F)F,test,8,1,1,10425 +neg,NEG-C016936,O=C(NCC1(C(=O)O)CCOCC1)c1cscn1,test,5,1,1,15907 +neg,NEG-C016942,O=C(NCC1(Cc2ccccc2)CCCCC1)[C@H]1C[C@@H]1c1c[nH]cn1,test,5,1,1,488464 +neg,NEG-C016965,O=C(NCC1(O)CSCCSC1)C1c2ccccc2Oc2ccccc21,test,5,1,1,285792 +neg,NEG-C016970,O=C(NCC1(O)CSCCSC1)c1ccc(Cl)s1,test,8,1,1,15486 +neg,NEG-C016971,O=C(NCC1(O)CSCCSC1)c1ccc2c(c1)OCO2,test,5,1,1,70493 +neg,NEG-C016992,O=C(NCC1CCCC1)NS(=O)(=O)C1CCCC1,test,8,1,1,33332 +neg,NEG-C016999,O=C(NCC1CCCO1)Nc1cc2c3c(c1)CCN3C(=O)CC2,test,8,1,1,183408 +neg,NEG-C017005,O=C(NCC1CCCOC1)c1ccc(C(F)(F)F)nc1,test,8,1,1,43109 +neg,NEG-C017007,O=C(NCC1CCCS(=O)(=O)C1)c1ccnn1-c1ccccc1,test,5,1,1,138726 +neg,NEG-C017021,O=C(NCC1COCCO1)c1cc(=O)[nH]c(C2CC2)n1,test,5,1,1,452113 +neg,NEG-C017024,O=C(NCC1[C@H]2CN(C(=O)OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C[C@@H]12)c1ccc2n[nH]nc2c1,test,8,1,1,348485 +neg,NEG-C017040,O=C(NCCC(O)c1cccs1)c1c(F)cccc1Cl,test,5,1,1,58799 +neg,NEG-C017042,O=C(NCCC(c1ccccc1)c1ccccc1)c1n[nH]c(=O)[nH]c1=O,test,8,1,1,247149 +neg,NEG-C017049,O=C(NCCCN1CCCc2ccccc21)c1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)o1,test,3,1,1,379651 +neg,NEG-C017054,O=C(NCCCNC(=O)c1ccccc1F)c1cccs1,test,8,1,1,457004 +neg,NEG-C017055,O=C(NCCCNC(=O)c1cccnc1Cl)c1cnccn1,test,7,1,1,60532 +neg,NEG-C017063,O=C(NCCCc1cn[nH]c1)c1ccc(-c2ccncc2)c(C#Cc2ccc(F)cc2)c1,test,3,1,1,383432 +neg,NEG-C017069,O=C(NCCCn1ccnc1)c1cccc(Br)c1,test,8,1,1,40870 +neg,NEG-C017074,O=C(NCCCn1ncccc1=O)Nc1ccc(Cl)cc1,test,5,1,1,63094 +neg,NEG-C017077,O=C(NCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1)c1ccc(F)cc1,test,5,1,1,312226 +neg,NEG-C017084,O=C(NCCN1CCOCC1)c1c[nH]c2c(F)cccc2c1=O,test,6,1,1,517684 +neg,NEG-C017092,O=C(NCCNC(=O)c1cccc2ccccc12)c1nc2ccccc2s1,test,5,1,1,485763 +neg,NEG-C017098,O=C(NCCNS(=O)(=O)c1ccccc1)c1cnccn1,test,8,1,1,451521 +neg,NEG-C017100,O=C(NCCNc1cc(-n2cccc2)ncn1)c1ccccc1Cl,test,8,1,1,163512 +neg,NEG-C017101,O=C(NCCNc1cc(=O)oc2ccccc12)c1cccs1,test,5,1,1,121127 +neg,NEG-C017104,O=C(NCCNc1ncccn1)C(c1ccccc1)n1cccc1,test,4,1,1,214705 +neg,NEG-C017106,O=C(NCCOCCOC(=O)c1ccc(F)c(F)c1)c1ccc(F)c(F)c1,test,5,1,1,527529 +neg,NEG-C017147,O=C(NCCc1ccccc1)Nc1ccc2[nH]nnc(=O)c2c1,test,8,1,1,461865 +neg,NEG-C017149,O=C(NCCc1ccccc1)c1ccc(NC(=O)N2CCC(C3CCOCC3)C2)cc1,test,8,1,1,380609 +neg,NEG-C017154,O=C(NCCc1ccncc1)c1cc(-c2ccccn2)nc2ccccc12,test,5,1,1,329438 +neg,NEG-C017164,O=C(NCCc1nc2ccccc2[nH]1)C1CCCC(F)(F)C1,test,8,1,1,137164 +neg,NEG-C017175,O=C(NCCn1ccc(=O)[nH]c1=O)C1CC1C1CCCCC1,test,8,1,1,150633 +neg,NEG-C017179,O=C(NCCn1cccc1)c1cccc(Nc2ncccn2)c1,test,4,1,1,523185 +neg,NEG-C017209,O=C(NC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1ccc(Cl)s1,test,10,1,1,244934 +neg,NEG-C017213,O=C(NCc1c(F)cc(F)cc1F)c1cn2c(c(O)c1=O)C(=O)N1[C@H]3CC[C@H](C3)O[C@@H]1C2,test,5,1,1,305082 +neg,NEG-C017224,O=C(NCc1ccc(-n2ccnc2)cc1)c1ccc(F)c(F)c1,test,8,1,1,157598 +neg,NEG-C017225,O=C(NCc1ccc(-n2ccnc2)nc1)Nc1ccc(CN2CCCC2=O)cc1,test,5,1,1,314200 +neg,NEG-C017229,O=C(NCc1ccc(Cl)cc1)N1CC(n2cnc3ccccc32)C1,test,5,1,1,205790 +neg,NEG-C017232,O=C(NCc1ccc(Cl)cc1)NCc1ccc(-c2ccoc2)nc1,test,4,1,1,203198 +neg,NEG-C017233,O=C(NCc1ccc(Cl)cc1)Nc1nnc(Cc2ccccc2)o1,test,5,1,1,161452 +neg,NEG-C017238,O=C(NCc1ccc(F)c(Cl)c1)c1ccc(-n2cccn2)nc1,test,8,1,1,116904 +neg,NEG-C017245,O=C(NCc1ccc(F)cc1)NCC(O)Cc1ccccc1,test,5,1,1,174705 +neg,NEG-C017247,O=C(NCc1ccc(F)cc1)Nc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)CCC2,test,5,1,1,491770 +neg,NEG-C017250,O=C(NCc1ccc(F)cc1)c1cnc(-c2ccccc2)[nH]c1=O,test,6,1,1,200140 +neg,NEG-C017254,O=C(NCc1ccc(OC(F)(F)F)cc1)c1cn[nH]n1,test,8,1,1,20696 +neg,NEG-C017256,O=C(NCc1ccc(OC(F)(F)F)cc1)c1nnn(-c2ccc(C(F)(F)F)cc2)n1,test,5,1,1,156145 +neg,NEG-C017257,O=C(NCc1ccc(OCC(F)(F)F)nc1)C1CC12CCS(=O)(=O)CC2,test,5,1,1,137321 +neg,NEG-C017261,O=C(NCc1ccc2c(c1)CCC2)c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1,test,6,1,1,364040 +neg,NEG-C017263,O=C(NCc1ccc2c(c1)OCO2)C1CCCN(C(=O)c2cc(-c3ccncc3)n[nH]2)C1,test,8,1,1,352838 +neg,NEG-C017276,O=C(NCc1cccc2ccccc12)NC1CCn2nccc2C1,test,5,1,1,253638 +neg,NEG-C017277,O=C(NCc1ccccc1)C(C1CCNCC1)n1c(-c2ccccc2)nc2ccccc21,test,4,1,1,496844 +neg,NEG-C017278,O=C(NCc1ccccc1)C1=Cc2cc(Br)ccc2OC=C1,test,4,1,1,527210 +neg,NEG-C017294,O=C(NCc1ccccn1)C1COCC(=O)N1Cc1ccccc1,test,5,1,1,213699 +neg,NEG-C017296,O=C(NCc1ccccn1)c1[nH]ncc1I,test,16,1,2,9197 +neg,NEG-C017298,O=C(NCc1ccccn1)c1ccc(NS(=O)(=O)c2cccc(Cl)c2)cc1,test,6,1,1,240931 +neg,NEG-C017302,O=C(NCc1cccnc1)c1cccn1Cc1noc(-c2ccc(Cl)cc2)n1,test,5,1,1,275177 +neg,NEG-C017311,O=C(NCc1ccco1)c1ccccc1NS(=O)(=O)c1ccc(Br)s1,test,6,1,1,118355 +neg,NEG-C017313,O=C(NCc1cccs1)N1CCOC2(CCS(=O)(=O)CC2)C1,test,5,1,1,75577 +neg,NEG-C017326,O=C(NCc1ccsc1)c1cc(-c2ccc3c(c2)OCO3)n[nH]1,test,8,1,1,119399 +neg,NEG-C017333,O=C(NCc1cncc(-c2ccoc2)c1)c1cc2ccccc2o1,test,8,1,1,239467 +neg,NEG-C017337,O=C(NCc1n[nH]c(=O)[nH]1)C1(c2cccc(Cl)c2)CCC1,test,5,1,1,63074 +neg,NEG-C017341,O=C(NCc1nc(=O)[nH][nH]1)c1coc(C2CCCC2)n1,test,8,1,1,450194 +neg,NEG-C017354,O=C(NCc1ncn[nH]1)[C@@H]1C[C@H]1c1ccc(F)cc1,test,8,1,1,40171 +neg,NEG-C017356,O=C(NCc1nn[nH]n1)c1cc(COc2c(Cl)cccc2Cl)on1,test,5,1,1,35821 +neg,NEG-C017363,O=C(NCc1nnnn1-c1ccc(F)cc1)c1cc2ccccc2o1,test,8,1,1,521596 +neg,NEG-C017371,O=C(NN=Cc1cccc(Cl)c1)c1csc2ccccc12,test,5,1,1,116368 +neg,NEG-C017374,O=C(NNC(=O)Nc1ccc(Cl)cc1)Nc1ccccc1,test,5,1,1,59027 +neg,NEG-C017386,O=C(NNS(=O)(=O)c1ccccc1)c1cc(-c2ccnnc2)ccc1F,test,5,1,1,157916 +neg,NEG-C017393,O=C(NNc1nc(-c2ccc(Cl)cc2)cs1)c1ccco1,test,8,1,1,55233 +neg,NEG-C017398,O=C(NO)c1ccc(Cn2c(=O)n(CCc3ccccc3)c(=O)c3ccccc32)cc1,test,8,1,1,363075 +neg,NEG-C017408,O=C(NOCCO)c1ccc2cncn2c1Nc1ccc(I)cc1F,test,5,1,1,120700 +neg,NEG-C017410,O=C(NOCc1ccc(F)cc1)C1CCCN(C(=O)c2ccc(F)cc2)C1,test,8,1,1,482368 +neg,NEG-C017412,O=C(NOCc1cccnc1)C1CCCc2cn[nH]c21,test,5,1,1,510019 +neg,NEG-C017419,O=C(NS(=O)(=O)C1CCOC1)[C@H]1C[C@@H]1C1CC1,test,7,1,1,448397 +neg,NEG-C017420,O=C(NS(=O)(=O)C1CCOC1)c1ccc(Br)cc1,test,5,1,1,12423 +neg,NEG-C017424,O=C(NS(=O)(=O)CCc1cccc(Cl)c1)C(F)(F)C1CCOCC1,test,5,1,1,513810 +neg,NEG-C017432,O=C(NS(=O)(=O)c1ccc(Br)s1)c1ccc(Cl)cc1Cl,test,8,1,1,19415 +neg,NEG-C017433,O=C(NS(=O)(=O)c1ccc(F)cn1)C1CCCC1,test,8,1,1,14274 +neg,NEG-C017441,O=C(NS(=O)(=O)c1cnccn1)C1CCC(F)(F)CC1,test,5,1,1,14223 +neg,NEG-C017445,O=C(N[C@@H](CC1CCCCC1)C(=O)O)OCc1ccccc1,test,5,1,1,191972 +neg,NEG-C017451,O=C(N[C@@H](Cc1ccccc1)C(=O)Nc1ccc2c(c1)OCCO2)c1cccnc1,test,8,1,1,350014 +neg,NEG-C017454,O=C(N[C@@H](Cc1ccccc1)C(=O)O)C1COc2ccccc2O1,test,5,1,1,208468 +neg,NEG-C017460,O=C(N[C@@H](Cc1cnc[nH]1)C(=O)O)OCc1ccccc1,test,2,1,1,64264 +neg,NEG-C017461,O=C(N[C@@H](Cc1coc2ccccc12)B(O)O)[C@@H]1C[C@H]2CC[C@@H]1O2,test,5,1,1,178261 +neg,NEG-C017471,O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)CN(CC(F)(F)F)C1=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1,test,7,1,1,385710 +neg,NEG-C017474,O=C(N[C@@H]1C[C@H]2CC[C@@H]1O2)c1ccc2c(c1)[nH]c(=O)n2CC(F)(F)F,test,8,1,1,126172 +neg,NEG-C017476,O=C(N[C@H](C(=O)O)c1ccccc1)c1cc2ccccc2[nH]1,test,3,1,1,159608 +neg,NEG-C017479,O=C(N[C@H](CO)Cc1ccccc1)C1CC(=O)N(c2n[nH]c3ccccc23)C1,test,5,1,1,313815 +neg,NEG-C017480,O=C(N[C@H](CO)Cc1ccccc1)c1cc(-c2ccccn2)nc2ccccc12,test,5,1,1,363001 +neg,NEG-C017487,O=C(N[C@H]1CCc2cc(F)cc(F)c2NC1=O)c1n[nH]c(Cc2ccccc2)n1,test,5,1,1,276341 +neg,NEG-C017493,O=C(Nc1[nH]c(=O)ncc1I)c1ccccc1,test,8,1,1,504873 +neg,NEG-C017502,O=C(Nc1cc(-c2ccccn2)no1)c1ccccc1Br,test,3,1,1,80883 +neg,NEG-C017504,O=C(Nc1cc(-c2ccncc2)[nH]n1)c1ccc(Cn2cccn2)cc1,test,8,1,1,242188 +neg,NEG-C017520,O=C(Nc1cc(C2CCCC2)[nH]n1)c1ccc(OCC(F)F)nc1,test,8,1,1,133810 +neg,NEG-C017521,O=C(Nc1cc(C2CCCO2)n[nH]1)c1ccccc1,test,8,1,1,63901 +neg,NEG-C017532,O=C(Nc1cc(F)c(F)cc1C(=O)O)c1ccc(-n2ccnc2)nn1,test,8,1,1,115605 +neg,NEG-C017548,O=C(Nc1ccc(-c2nc3ccncc3[nH]2)cc1)c1cc(Cl)cs1,test,8,1,1,156030 +neg,NEG-C017549,O=C(Nc1ccc(-c2nc3ccncc3[nH]2)cc1)c1csc(Cl)c1,test,8,1,1,156038 +neg,NEG-C017551,O=C(Nc1ccc(-c2nn3cnnc3s2)cc1)c1cccs1,test,8,1,1,80791 +neg,NEG-C017558,O=C(Nc1ccc(-n2nc(C(F)(F)F)cc2OC(F)F)cc1)c1ccncc1F,test,8,1,1,155702 +neg,NEG-C017565,O=C(Nc1ccc(C(=O)N2CCCC2)cc1)Nc1cccc(Cl)c1,test,8,1,1,208823 +neg,NEG-C017573,O=C(Nc1ccc(C(F)(F)F)cc1)N1CCN(c2ccc(-c3ccco3)nn2)CC1,test,8,1,1,277507 +neg,NEG-C017575,O=C(Nc1ccc(C(F)(F)F)cc1)c1cc(Cl)cc2[nH]c(C(F)(F)F)nc12,test,6,1,1,465424 +neg,NEG-C017578,O=C(Nc1ccc(C(F)(F)F)nc1)c1coc(C2CCOCC2)n1,test,8,1,1,456493 +neg,NEG-C017586,O=C(Nc1ccc(CNC(=O)c2ccccc2OCC2CC2)cc1)c1ccncc1,test,8,1,1,364606 +neg,NEG-C017587,O=C(Nc1ccc(CP(=O)(O)O)cc1)C1CCN(C(=O)OCc2cc(Cl)cc(Cl)c2)CC1,test,4,1,1,487228 +neg,NEG-C017596,O=C(Nc1ccc(Cl)c(Cl)c1)NC1CCS(=O)(=O)C1,test,8,1,1,504193 +neg,NEG-C017602,O=C(Nc1ccc(Cl)cc1)C1CCCN(C(=O)c2cccc(-c3ccco3)c2)C1,test,5,1,1,349576 +neg,NEG-C017604,O=C(Nc1ccc(Cl)cc1)N1CCC(Oc2ccncn2)C1,test,5,1,1,89499 +neg,NEG-C017619,O=C(Nc1ccc(Cl)cc1B(O)O)c1ccc(Oc2ccc(C(F)(F)F)cc2)nc1,test,5,1,1,477555 +neg,NEG-C017640,O=C(Nc1ccc(F)cc1F)C(NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1,test,8,1,1,347522 +neg,NEG-C017643,O=C(Nc1ccc(F)cc1F)c1ncn(-c2ccc(F)c(F)c2)n1,test,5,1,1,115429 +neg,NEG-C017655,O=C(Nc1ccc(N2CCN(c3ccccc3)C2=O)nc1)c1cc(F)cc(F)c1,test,4,1,1,303393 +neg,NEG-C017656,O=C(Nc1ccc(N2Cc3ccccc3C2=O)cc1)c1cccnc1,test,8,1,1,274760 +neg,NEG-C017659,O=C(Nc1ccc(NC(=O)c2cccs2)cc1)c1ccco1,test,5,1,1,117533 +neg,NEG-C017665,O=C(Nc1ccc(OC(F)(F)F)cc1)C1CCCN(c2ccc(=O)n(-c3cccc(Cl)c3)n2)C1,test,4,1,1,348824 +neg,NEG-C017668,O=C(Nc1ccc(OC(F)F)cc1F)c1cccc(Nc2ncccn2)c1,test,8,1,1,198974 +neg,NEG-C017669,O=C(Nc1ccc(OCC2CCCO2)cc1)c1cccc(C(F)(F)F)c1,test,8,1,1,245423 +neg,NEG-C017674,O=C(Nc1ccc(Oc2ccccc2)cc1)c1cccc([N+](=O)[O-])c1C(=O)O,test,5,1,1,274121 +neg,NEG-C017675,O=C(Nc1ccc(Oc2ccccc2)cc1)c1ccnc(Cl)c1,test,8,1,1,198790 +neg,NEG-C017681,O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)C1CC1,test,8,1,1,40476 +neg,NEG-C017687,O=C(Nc1ccc([N+](=O)[O-])cc1O)Nc1ccccc1Br,test,5,1,1,35692 +neg,NEG-C017695,O=C(Nc1ccc2c(=O)c3cccc(Cl)c3oc2c1)c1cccc(F)c1,test,6,1,1,273461 +neg,NEG-C017696,O=C(Nc1ccc2c(=O)c3ccccc3oc2c1)c1cccs1,test,5,1,1,198206 +neg,NEG-C017697,O=C(Nc1ccc2c(O)cc(S(=O)(=O)O)cc2c1)Nc1ccc2c(O)cc(S(=O)(=O)O)cc2c1,test,10,1,1,303708 +neg,NEG-C017700,O=C(Nc1ccc2c(c1)CCC(=O)N2Cc1ccccc1)C1CCCCC1,test,5,1,1,355793 +neg,NEG-C017707,O=C(Nc1ccc2c(c1)N(C(=O)C1CC1)CCC2)c1ccc(Br)o1,test,5,1,1,528265 +neg,NEG-C017708,O=C(Nc1ccc2c(c1)N(C(=O)C1CC1)CCC2)c1ccc(C(F)(F)F)cc1,test,6,1,1,306631 +neg,NEG-C017724,O=C(Nc1ccc2c(c1)oc1ccccc12)c1ccc([N+](=O)[O-])o1,test,8,1,1,521450 +neg,NEG-C017728,O=C(Nc1ccc2nc(-c3cccc(F)c3)[nH]c2c1)C1CCN(c2ccc3nncn3n2)CC1,test,6,1,1,493554 +neg,NEG-C017731,O=C(Nc1ccc2ncccc2c1)Nc1ccc2ncccc2c1,test,13,1,2,239533 +neg,NEG-C017741,O=C(Nc1cccc(-c2ccc3nncn3n2)c1)C1CCCC1,test,6,1,1,523161 +neg,NEG-C017744,O=C(Nc1cccc(-c2ccn[nH]2)c1)c1ncnc2c1CCCC2,test,8,1,1,528786 +neg,NEG-C017751,O=C(Nc1cccc(Br)c1)c1ccc(-n2ccnc2)nn1,test,4,1,1,55093 +neg,NEG-C017756,O=C(Nc1cccc(C(=O)N2CCCCC2)c1)c1ccncc1,test,1,1,1,473737 +neg,NEG-C017774,O=C(Nc1cccc(Cl)c1)c1oc2ccccc2c1NC(=O)C1CC1,test,5,1,1,239853 +neg,NEG-C017798,O=C(Nc1cccc(OC(F)F)c1)c1ccc2nccn2n1,test,8,1,1,55333 +neg,NEG-C017808,O=C(Nc1cccc2ncccc12)c1ncn(-c2ccc(Cl)cc2)n1,test,5,1,1,198328 +neg,NEG-C017809,O=C(Nc1cccc2nsnc12)C1CCN(S(=O)(=O)N2CCOCC2)CC1,test,8,1,1,146875 +neg,NEG-C017810,O=C(Nc1ccccc1)C(O)C(O)C(=O)Nc1ccccc1,test,8,1,1,127554 +neg,NEG-C017819,O=C(Nc1ccccc1)Nc1ccc2nc(-c3cscn3)[nH]c2c1,test,5,1,1,158201 +neg,NEG-C017820,O=C(Nc1ccccc1)Nc1ccccc1OCC1CCCO1,test,5,1,1,217391 +neg,NEG-C017823,O=C(Nc1ccccc1)OCC1CN(c2ccccc2)C(=O)O1,test,5,1,1,466771 +neg,NEG-C017828,O=C(Nc1ccccc1)c1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1,test,5,1,1,273924 +neg,NEG-C017830,O=C(Nc1ccccc1)c1ccc(Nc2nnc(-c3ccc(O)cc3)c3ccccc23)cc1,test,13,1,1,390638 +neg,NEG-C017831,O=C(Nc1ccccc1)c1ccc2noc(-c3ccccc3)c2c1,test,8,1,1,537066 +neg,NEG-C017835,O=C(Nc1ccccc1)c1cn[nH]c1-c1ccccn1,test,5,1,1,84285 +neg,NEG-C017847,O=C(Nc1ccccc1C(=O)Nc1ccccn1)c1cccnc1,test,8,1,1,200598 +neg,NEG-C017848,O=C(Nc1ccccc1C(=O)Nc1ccncc1)c1ccco1,test,8,1,1,521778 +neg,NEG-C017858,O=C(Nc1ccccc1Cl)N1CCn2cnnc2C1,test,5,1,1,23511 +neg,NEG-C017860,O=C(Nc1ccccc1F)NC1N=C(c2ccccc2)c2ccccc2NC1=O,test,5,1,1,328672 +neg,NEG-C017867,O=C(Nc1ccccc1O)c1cn(C2CCNCC2)nn1,test,8,1,1,69648 +neg,NEG-C017868,O=C(Nc1ccccn1)C1CCN(C(=O)C2CCN(C(=O)C3CC3)CC2)CC1,test,5,1,1,324250 +neg,NEG-C017870,O=C(Nc1cccn2nc(C3CCC3)nc12)c1ccc(C(F)(F)F)s1,test,10,1,1,119078 +neg,NEG-C017871,O=C(Nc1cccn2nnnc12)C(Cc1ccccc1)n1cccc1,test,5,1,1,205030 +neg,NEG-C017887,O=C(Nc1cccs1)N(Cc1cnc2ccccn12)C1CC1,test,5,1,1,128580 +neg,NEG-C017889,O=C(Nc1cccs1)N1CCCC(Oc2cccnn2)C1,test,5,1,1,67070 +neg,NEG-C017897,O=C(Nc1ccnc(NC(=O)C2CC2)c1)c1c(Cl)cccc1Cl,test,8,1,1,118366 +neg,NEG-C017905,O=C(Nc1ccncc1)N1CCCC1c1ccco1,test,5,1,1,63909 +neg,NEG-C017910,O=C(Nc1ccncc1)c1ccnn1C1CCCC1,test,8,1,1,66921 +neg,NEG-C017913,O=C(Nc1ccncc1F)C1CCCN1c1ncnc2sccc12,test,5,1,1,120875 +neg,NEG-C017914,O=C(Nc1ccnn1-c1ccc(F)cc1)NC1CC(C(=O)O)C1,test,5,1,1,90164 +neg,NEG-C017916,O=C(Nc1cn[nH]c1-c1ccccc1)c1ccc2[nH]ccc2c1,test,5,1,1,200474 +neg,NEG-C017925,O=C(Nc1cnc(-c2ccncc2F)c(-c2cccnc2)n1)C1CC1,test,5,1,1,200179 +neg,NEG-C017928,O=C(Nc1cnc(N2CCCC2)nc1)c1cc(F)cc(F)c1,test,8,1,1,512773 +neg,NEG-C017936,O=C(Nc1cnc2ccccc2c1)NC1CCCC1,test,5,1,1,458232 +neg,NEG-C017944,O=C(Nc1cnn(-c2ncncc2N2CCCCC2)c1)C1CC1,test,3,1,1,463314 +neg,NEG-C017955,O=C(Nc1cnn(Cc2ccccc2)c1)C1CCOc2ccccc21,test,8,1,1,279944 +neg,NEG-C017960,O=C(Nc1n[nH]c2cc(Br)ccc12)c1cc(-c2cccnc2)n[nH]1,test,5,1,1,116203 +neg,NEG-C017961,O=C(Nc1n[nH]c2ccc(F)cc12)C1CCOc2ccc(Cl)cc21,test,5,1,1,157240 +neg,NEG-C017965,O=C(Nc1nc(-c2ccc(Cl)cc2)cs1)c1cncc(Br)c1,test,4,1,1,115518 +neg,NEG-C017982,O=C(Nc1nc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)cs1)C1CC1,test,5,1,1,534439 +neg,NEG-C017992,O=C(Nc1nc2c(s1)CCCC2)c1nccc(C(F)(F)F)n1,test,5,1,1,36806 +neg,NEG-C017993,O=C(Nc1nc2c(s1)CN(Cc1ccccc1)CC2)C1CCCCC1,test,3,1,1,295293 +neg,NEG-C017996,O=C(Nc1nc2c(s1)COCC2)c1ccccc1Br,test,5,1,1,36338 +neg,NEG-C018005,O=C(Nc1nc2ccccc2s1)c1ccc2ccccc2c1,test,4,1,1,198457 +neg,NEG-C018006,O=C(Nc1nc2ccccc2s1)c1cccc2c1CNCC2,test,5,1,1,162477 +neg,NEG-C018007,O=C(Nc1nc2ccccc2s1)c1ccccc1C(F)(F)F,test,8,1,1,460550 +neg,NEG-C018009,O=C(Nc1ncc(-c2cc(C(F)F)nn2-c2c(Cl)cccc2Cl)s1)C1CC1,test,5,1,1,156332 +neg,NEG-C018020,O=C(Nc1nccs1)c1ccc(-c2ccc(Cl)cc2Cl)o1,test,5,1,1,80178 +neg,NEG-C018021,O=C(Nc1nccs1)c1ccc(C(=O)c2ccccc2)cc1,test,8,1,1,156875 +neg,NEG-C018026,O=C(Nc1nnc(-c2ccccc2)o1)c1ccc2ccccc2c1,test,5,1,1,238975 +neg,NEG-C018028,O=C(Nc1nnc(-c2cccnc2)s1)c1ccc(Cl)cc1,test,8,1,1,80613 +neg,NEG-C018031,O=C(Nc1nnc(C2CCOC2)s1)c1cccnc1,test,8,1,1,24577 +neg,NEG-C018037,O=C(Nc1nnc(Cc2cccs2)o1)c1ccc(F)cc1,test,8,1,1,453222 +neg,NEG-C018065,O=C(O)/C=C/c1c[nH]c2ccccc12,test,10,1,1,448870 +neg,NEG-C018080,O=C(O)/C=C\c1cc2ccoc2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,test,5,1,1,468260 +neg,NEG-C018089,O=C(O)C(CNC(=O)N1CCC(C(F)(F)F)CC1)c1ccccc1,test,8,1,1,137266 +neg,NEG-C018093,O=C(O)C(Cc1c[nH]c2ccccc12)NCc1ccccc1F,test,5,1,1,472375 +neg,NEG-C018099,O=C(O)C(Cc1ccccc1)NS(=O)(=O)c1ccc(Oc2ccccc2Cl)cc1,test,8,1,1,304967 +neg,NEG-C018104,O=C(O)C(Cl)Cl,test,3,1,1,404822 +neg,NEG-C018112,O=C(O)C(NS(=O)(=O)c1cccs1)c1ccccc1,test,5,1,1,23332 +neg,NEG-C018115,O=C(O)C(O)C1CCCCC1,test,8,1,1,436163 +neg,NEG-C018120,O=C(O)C(O)Cc1c[nH]c2ccccc12,test,4,1,1,12238 +neg,NEG-C018123,O=C(O)C(O)Cc1cccc2ccccc12,test,8,1,1,39026 +neg,NEG-C018128,O=C(O)C(O)c1ccc(O)c2ccsc12,test,5,1,1,8707 +neg,NEG-C018133,O=C(O)C(O)c1ccccc1,test,4,1,1,438575 +neg,NEG-C018144,O=C(O)C1(C(=O)NC2CC2)CCC1,test,5,1,1,442105 +neg,NEG-C018157,O=C(O)C1(NC(CO)Cc2ccccc2)CCCC1,test,8,1,1,109371 +neg,NEG-C018167,O=C(O)C1(O)CCc2ccccc2C1,test,8,1,1,504281 +neg,NEG-C018171,O=C(O)C1(Oc2ccccc2F)CC1,test,5,1,1,9123 +neg,NEG-C018180,O=C(O)C1(c2cccc(C(F)(F)F)c2)CC1,test,4,1,1,20727 +neg,NEG-C018182,O=C(O)C1(c2cccc(Cl)c2)CCOCC1,test,4,1,1,25158 +neg,NEG-C018188,O=C(O)C1(n2nccn2)CC1,test,4,1,1,430123 +neg,NEG-C018197,O=C(O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2C(CO)=CC[C@H]12,test,10,1,1,149865 +neg,NEG-C018200,O=C(O)C1=C[C@@H](O)[C@@H](O)[C@H](O)C1,test,5,1,1,431231 +neg,NEG-C018203,O=C(O)C1=C[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)C1,test,5,1,1,306010 +neg,NEG-C018210,O=C(O)C1=NNC(=O)C1c1ccccc1,test,5,1,1,8350 +neg,NEG-C018212,O=C(O)C1C(O)CCN1C(=O)OCc1ccccc1,test,8,1,1,44713 +neg,NEG-C018215,O=C(O)C1C2CC1(c1cccc(F)c1)CO2,test,8,1,1,22575 +neg,NEG-C018218,O=C(O)C1C2CCC(C2)N1C(=O)NC1CCCCC1,test,5,1,1,511401 +neg,NEG-C018228,O=C(O)C1CC(=O)N(Cc2cccc(F)c2)C1,test,7,1,1,23820 +neg,NEG-C018235,O=C(O)C1CC(=O)N(c2cc(F)cc(F)c2)C1,test,8,1,1,20611 +neg,NEG-C018240,O=C(O)C1CC(=O)N(c2ccc(F)cc2F)C1,test,8,1,1,20643 +neg,NEG-C018243,O=C(O)C1CC(=O)N(c2cccc(Cl)c2)C1,test,8,1,1,10268 +neg,NEG-C018266,O=C(O)C1CC1C(=O)Nc1ccc2ncccc2c1,test,8,1,1,453496 +neg,NEG-C018281,O=C(O)C1CCC(NC(=O)C2CCCC2)CC1,test,8,1,1,52423 +neg,NEG-C018289,O=C(O)C1CCCCC1C(=O)Nc1ccccc1-c1ccccc1,test,8,1,1,285680 +neg,NEG-C018291,O=C(O)C1CCCCC1C(=O)Nc1cnc2ccccc2c1,test,8,1,1,171479 +neg,NEG-C018313,O=C(O)C1CCCN(C(=O)NC2CCCC2)C1,test,8,1,1,506314 +neg,NEG-C018329,O=C(O)C1CCCN(S(=O)(=O)N(Cc2ccccc2)C2CC2)C1,test,8,1,1,463921 +neg,NEG-C018330,O=C(O)C1CCCN(S(=O)(=O)N2CCC(O)(C(F)(F)F)C2)C1,test,8,1,1,17863 +neg,NEG-C018347,O=C(O)C1CCCN1C(=O)c1ccncc1,test,5,1,1,13229 +neg,NEG-C018353,O=C(O)C1CCCN1c1ncc(C(F)(F)F)cc1Cl,test,5,1,1,10204 +neg,NEG-C018357,O=C(O)C1CCCc2ncnn21,test,5,1,1,434272 +neg,NEG-C018360,O=C(O)C1CCN(C(=O)C2CC2c2ccc3ccccc3c2)C1,test,8,1,1,250593 +neg,NEG-C018362,O=C(O)C1CCN(C(=O)N2CCC(Cc3ccccc3)CC2)CC1,test,5,1,1,268315 +neg,NEG-C018366,O=C(O)C1CCN(C(=O)c2ccc(C(F)(F)F)cn2)C1,test,8,1,1,505278 +neg,NEG-C018371,O=C(O)C1CCN(C(=O)c2cccc(-n3ccc(C(F)(F)F)n3)c2)C1,test,8,1,1,120525 +neg,NEG-C018376,O=C(O)C1CCN(Cc2cnnn2-c2ccccc2F)CC1,test,10,1,1,95860 +neg,NEG-C018398,O=C(O)C1CCOC2(CCOCC2)C1,test,3,1,1,5479 +neg,NEG-C018406,O=C(O)C1CCc2cc(F)ccc2O1,test,8,1,1,9128 +neg,NEG-C018417,O=C(O)C1CN(C(=O)C2CCCCC2)C1,test,8,1,1,18193 +neg,NEG-C018448,O=C(O)C1Cc2ccccc2O1,test,5,1,1,445879 +neg,NEG-C018459,O=C(O)CC(Cc1ccccc1)C(=O)O,test,5,1,1,13835 +neg,NEG-C018467,O=C(O)CC(O)(CC(=O)O)C(=O)O,test,87,1,1,430853 +neg,NEG-C018479,O=C(O)CC1=NN(c2cccc(Cl)c2)C(=O)C1,test,5,1,1,20593 +neg,NEG-C018491,O=C(O)CC1CCC(c2ccc(-c3ccc(Nc4ccc(C(F)(F)F)nc4)cn3)cc2)CC1,test,6,1,1,375340 +neg,NEG-C018500,O=C(O)CC1CCCN(C(=O)CCc2ccccc2C(F)(F)F)C1,test,8,1,1,179095 +neg,NEG-C018504,O=C(O)CC1CCCN1C(=O)CCn1cccn1,test,4,1,1,30264 +neg,NEG-C018511,O=C(O)CC1CCN(C(=O)C2CCC=CCC2)CC1,test,3,1,1,113196 +neg,NEG-C018535,O=C(O)CC1Sc2ccccc2NC1=O,test,5,1,1,9867 +neg,NEG-C018539,O=C(O)CCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O,test,5,1,1,457381 +neg,NEG-C018547,O=C(O)CCC(=O)Nc1ccc2c(cnn2C(=O)c2ccccc2)c1,test,5,1,1,202142 +neg,NEG-C018562,O=C(O)CCC1CCC(=O)N1,test,5,1,1,431458 +neg,NEG-C018577,O=C(O)CCC1CCN(S(=O)(=O)N2CCOCC2)C1,test,5,1,1,19082 +neg,NEG-C018590,O=C(O)CCCCCCCCCC(=O)O,test,6,1,1,19172 +neg,NEG-C018591,O=C(O)CCCCCCCCCCC(=O)O,test,4,1,1,33816 +neg,NEG-C018594,O=C(O)CCCCCCCCCCCCCCC(=O)O,test,3,1,1,155344 +neg,NEG-C018598,O=C(O)CCCCCCCCCCCO,test,1,1,1,34128 +neg,NEG-C018602,O=C(O)CCCCCCC[C@H](O)[C@@H](O)CCCCCCO,test,4,1,1,155402 +neg,NEG-C018603,O=C(O)CCCCN(CCc1ccccc1OCc1ccc(CCc2ccccc2)cc1)Cc1ccc(C(=O)O)cc1,test,11,1,1,415886 +neg,NEG-C018618,O=C(O)CCCc1nc(-c2ccc(Cl)c(Cl)c2)c(-c2ccccc2)o1,test,5,1,1,477808 +neg,NEG-C018626,O=C(O)CCN(Cc1ccc(Cl)cc1)C(=O)N1CCOCC1,test,6,1,1,514109 +neg,NEG-C018629,O=C(O)CCN1C(=O)/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)SC1=S,test,3,1,1,156969 +neg,NEG-C018632,O=C(O)CCN1CCCS1(=O)=O,test,5,1,1,428734 +neg,NEG-C018637,O=C(O)CCNC(=O)N1CCN(C(=O)CCc2c[nH]c3ccccc23)CC1,test,5,1,1,265649 +neg,NEG-C018638,O=C(O)CCNC(=O)c1cc2c(s1)CCCCC2,test,8,1,1,47701 +neg,NEG-C018645,O=C(O)CCNC(=O)c1ccccc1,test,10,1,1,2097 +neg,NEG-C018671,O=C(O)CCc1cccc(C(F)(F)F)c1,test,8,1,1,9039 +neg,NEG-C018678,O=C(O)CCc1nc2c(=O)[nH]c(SCC(=O)Nc3cccc(Cl)c3)nc2[nH]c1=O,test,8,1,1,521881 +neg,NEG-C018684,O=C(O)CCc1nc2ccccc2[nH]c1=O,test,8,1,1,10596 +neg,NEG-C018692,O=C(O)CCn1cc(Cl)c(C(F)(F)F)n1,test,8,1,1,432747 +neg,NEG-C018702,O=C(O)CCn1cnc2ccccc21,test,5,1,1,290 +neg,NEG-C018708,O=C(O)CN(C(=O)c1ccnc2cc(Cl)ccc12)C1CC1,test,4,1,1,456107 +neg,NEG-C018716,O=C(O)CN(Cc1ccccn1)S(=O)(=O)c1cccc(Cl)c1,test,8,1,1,58938 +neg,NEG-C018731,O=C(O)CN1Cc2ccccc2C1=O,test,5,1,1,9801 +neg,NEG-C018736,O=C(O)CNC(=O)C1C(=O)N(C2CCCCC2)C(=O)N(C2CCCCC2)C1=O,test,13,1,1,270405 +neg,NEG-C018743,O=C(O)CNC(=O)CN1CCC(c2nc3cc(Cl)ccc3o2)CC1,test,8,1,1,133384 +neg,NEG-C018745,O=C(O)CNC(=O)Cc1ccc(NC(=O)C2CCCCO2)cc1,test,8,1,1,143026 +neg,NEG-C018752,O=C(O)CNC(=O)Nc1ccccc1F,test,5,1,1,446167 +neg,NEG-C018757,O=C(O)CNC(=O)c1c(F)cccc1F,test,5,1,1,444554 +neg,NEG-C018768,O=C(O)CNC(=O)c1ccc2c(c1)CCC2,test,8,1,1,25755 +neg,NEG-C018776,O=C(O)CNC(=O)c1ccccc1O,test,5,1,1,446651 +neg,NEG-C018779,O=C(O)CNC(=O)c1nc(Cl)c2ccccc2c1O,test,8,1,1,35002 +neg,NEG-C018780,O=C(O)CNC(=O)c1ncc(-c2cccc(Cl)c2)cc1O,test,13,1,1,453303 +neg,NEG-C018782,O=C(O)CNS(=O)(=O)C1CN(C(=O)c2ccccc2)C1,test,8,1,1,26863 +neg,NEG-C018783,O=C(O)CNS(=O)(=O)c1cc(Cl)ccc1F,test,5,1,1,437818 +neg,NEG-C018792,O=C(O)CNc1ccccc1Cl,test,4,1,1,438236 +neg,NEG-C018798,O=C(O)COC1CCN(S(=O)(=O)c2cccnc2)CC1,test,8,1,1,29624 +neg,NEG-C018810,O=C(O)COc1ccc2c(=O)c3ccccc3oc2c1,test,8,1,1,81681 +neg,NEG-C018817,O=C(O)COc1nn(Cc2ccccc2)c2ccccc12,test,20,1,1,121042 +neg,NEG-C018821,O=C(O)CSCC(=O)NC1CCSC1=O,test,10,1,1,558281 +neg,NEG-C018826,O=C(O)CSc1nnc(-c2ccc(F)cc2)n1CC1CCCO1,test,8,1,1,92979 +neg,NEG-C018830,O=C(O)CSc1nnc2n(-c3ccccc3)c3ccccc3n12,test,8,1,1,117632 +neg,NEG-C018839,O=C(O)C[C@H](C(=O)O)[C@H]1c2c(cc(O)c(O)c2O)C(=O)O[C@@H]1C(=O)O,test,8,1,1,453541 +neg,NEG-C018850,O=C(O)C[C@](O)(Cc1ccc(O)cc1)C(=O)O,test,5,1,1,13869 +neg,NEG-C018851,O=C(O)Cc1[nH]nc2ccccc12,test,5,1,1,445207 +neg,NEG-C018858,O=C(O)Cc1c[nH]c2cnccc12,test,5,1,1,445212 +neg,NEG-C018869,O=C(O)Cc1ccc(CCNS(=O)(=O)c2ccsc2)cc1,test,5,1,1,64967 +neg,NEG-C018870,O=C(O)Cc1ccc(Cc2cc(-c3cccc(Cl)c3)nc(C(F)(F)F)c2)cc1,test,5,1,1,302701 +neg,NEG-C018874,O=C(O)Cc1ccc(OC(F)(F)F)cc1,test,5,1,1,444602 +neg,NEG-C018878,O=C(O)Cc1ccc2nc[nH]c2c1,test,5,1,1,445232 +neg,NEG-C018894,O=C(O)Cc1coc(C(F)F)n1,test,5,1,1,429577 +neg,NEG-C018896,O=C(O)Cc1csc(-c2ccc(F)c(F)c2)n1,test,5,1,1,19588 +neg,NEG-C018910,O=C(O)Cn1c2c(c3cc(F)ccc31)CN(C(=O)c1cccc3ccccc13)CC2,test,8,1,1,493472 +neg,NEG-C018922,O=C(O)Cn1cc(NC(=O)C2CCCCO2)cn1,test,8,1,1,16512 +neg,NEG-C018923,O=C(O)Cn1ccc(-c2ccccc2)n1,test,5,1,1,503571 +neg,NEG-C018938,O=C(O)Cn1ccnn1,test,3,1,1,424658 +neg,NEG-C018941,O=C(O)Cn1cnc2ccc(F)cc2c1=O,test,8,1,1,7093 +neg,NEG-C018944,O=C(O)Cn1cncc1-c1ccccc1,test,8,1,1,503514 +neg,NEG-C018955,O=C(O)Cn1nnc(-c2cc(N3CCC(Oc4cc(F)ccc4Br)CC3)no2)n1,test,5,1,1,163121 +neg,NEG-C018975,O=C(O)[C@@H]1CCCN(C(=O)c2cnn(Cc3ccccc3)c2)C1,test,5,1,1,175415 +neg,NEG-C018976,O=C(O)[C@@H]1CCCN1C(=O)Cc1ccc2c(c1)OCCO2,test,5,1,1,97904 +neg,NEG-C018978,O=C(O)[C@@H]1CC[C@@H]2CN1C(=O)N2OCc1ccccc1,test,5,1,1,66684 +neg,NEG-C018979,O=C(O)[C@@H]1CC[C@H](Cn2ccnc2)O1,test,5,1,1,441244 +neg,NEG-C018990,O=C(O)[C@@H]1C[C@H]1C(=O)c1ccc(Cl)c(Cl)c1,test,8,1,1,19805 +neg,NEG-C018991,O=C(O)[C@@H]1C[C@H]1c1ccc(Cl)cc1,test,2,1,1,8948 +neg,NEG-C019017,O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,test,39,1,1,428947 +neg,NEG-C019022,O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F,test,8,1,1,279501 +neg,NEG-C019025,O=C(O)[C@H]1CCCCN1C(=O)c1sc2ncccc2c1Cl,test,8,1,1,58868 +neg,NEG-C019029,O=C(O)[C@H]1CCCN1S(=O)(=O)c1c(F)cccc1F,test,5,1,1,11347 +neg,NEG-C019031,O=C(O)[C@H]1CCO[C@@H]1c1cncc(-c2cccc(Cn3cccn3)c2)c1,test,8,1,1,280204 +neg,NEG-C019041,O=C(O)[C@H]1C[C@@H]1C(=O)c1ccc(Cl)c(Cl)c1,test,5,1,1,19800 +neg,NEG-C019047,O=C(O)[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@@H]1O,test,8,1,1,305984 +neg,NEG-C019048,O=C(O)[C@H]1O[C@@H](Oc2c(-c3ccccc3)cc(O)c(-c3ccccc3)c2O)[C@H](O)[C@@H](O)[C@@H]1O,test,8,1,1,364219 +neg,NEG-C019049,O=C(O)[C@H]1O[C@@H](Oc2c(O)cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc23)[C@H](O)[C@@H](O)[C@@H]1O,test,8,1,1,306034 +neg,NEG-C019061,O=C(O)c1[nH]ncc1C(F)(F)F,test,5,1,1,427164 +neg,NEG-C019065,O=C(O)c1c(Br)cc(Br)c(O)c1Br,test,1,1,1,432218 +neg,NEG-C019070,O=C(O)c1c(C(F)F)nc2n1CCCC2,test,8,1,1,439379 +neg,NEG-C019076,O=C(O)c1c(F)cccc1C(F)(F)F,test,5,1,1,436702 +neg,NEG-C019088,O=C(O)c1c[nH]c2c([N+](=O)[O-])cccc2c1=O,test,5,1,1,6565 +neg,NEG-C019093,O=C(O)c1c[nH]c2cc(Cl)ccc12,test,4,1,1,559438 +neg,NEG-C019099,O=C(O)c1c[nH]c2ccccc12,test,5,1,1,444819 +neg,NEG-C019105,O=C(O)c1c[nH]cc1-c1cnn(-c2ccccc2)c1,test,8,1,1,56606 +neg,NEG-C019114,O=C(O)c1cc(-c2ccc(F)cc2F)ccc1O,test,13,1,1,54270 +neg,NEG-C019152,O=C(O)c1cc(C(F)(F)F)ccc1N1CCOCC1,test,8,1,1,449332 +neg,NEG-C019160,O=C(O)c1cc(C2CCCCC2)[nH]n1,test,8,1,1,502892 +neg,NEG-C019169,O=C(O)c1cc(Cl)ccc1OC(F)F,test,5,1,1,502228 +neg,NEG-C019176,O=C(O)c1cc(F)c[nH]1,test,4,1,1,427251 +neg,NEG-C019177,O=C(O)c1cc(F)c[nH]c1=O,test,8,1,1,429462 +neg,NEG-C019181,O=C(O)c1cc(F)cc(S(=O)(=O)N2CCOC3CC32)c1,test,8,1,1,24000 +neg,NEG-C019182,O=C(O)c1cc(F)cc2[nH]cnc12,test,8,1,1,436942 +neg,NEG-C019194,O=C(O)c1cc(N2CCCC2=O)ccc1Cl,test,4,1,1,10300 +neg,NEG-C019197,O=C(O)c1cc(N2CCNC2=O)ccc1Cl,test,3,1,1,8859 +neg,NEG-C019199,O=C(O)c1cc(N=Nc2ccc(O)c(C(=O)O)c2)ccc1O,test,16,1,1,55644 +neg,NEG-C019208,O=C(O)c1cc(O)c2c(=O)c3cc(O)ccc3oc2c1,test,5,1,1,80339 +neg,NEG-C019222,O=C(O)c1cc(O)cc(OC(F)(F)F)c1,test,8,1,1,436934 +neg,NEG-C019228,O=C(O)c1cc(S(=O)(=O)F)cs1,test,5,1,1,427215 +neg,NEG-C019238,O=C(O)c1cc(S(=O)(=O)NCC2(c3ccc(F)cc3)CC2)cs1,test,5,1,1,87820 +neg,NEG-C019242,O=C(O)c1cc2c(C(F)(F)F)cc(=O)[nH]c2o1,test,8,1,1,443714 +neg,NEG-C019244,O=C(O)c1cc2c(Cl)ncnc2s1,test,5,1,1,501353 +neg,NEG-C019253,O=C(O)c1cc2c(c3c1c([N+](=O)[O-])cc1ccc(O)cc13)OCO2,test,5,1,1,155595 +neg,NEG-C019257,O=C(O)c1cc2cc(F)ccc2[nH]1,test,8,1,1,444184 +neg,NEG-C019262,O=C(O)c1cc2ccc(F)cc2[nH]1,test,8,1,1,444155 +neg,NEG-C019267,O=C(O)c1cc2ccccc2c(=O)[nH]1,test,8,1,1,7331 +neg,NEG-C019271,O=C(O)c1cc2ccccc2s1,test,10,1,1,444347 +neg,NEG-C019303,O=C(O)c1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1,test,6,1,1,328335 +neg,NEG-C019307,O=C(O)c1ccc(-c2ncno2)cc1,test,8,1,1,559472 +neg,NEG-C019313,O=C(O)c1ccc(-n2cncn2)c(F)c1,test,8,1,1,444106 +neg,NEG-C019315,O=C(O)c1ccc(-n2nc(-c3ccccc3O)nc2-c2ccccc2O)cc1,test,26,1,1,302958 +neg,NEG-C019323,O=C(O)c1ccc(=O)n(-c2cccc(F)c2)c1,test,8,1,1,34699 +neg,NEG-C019346,O=C(O)c1ccc(C(F)(F)F)o1,test,8,1,1,429400 +neg,NEG-C019358,O=C(O)c1ccc(CNS(=O)(=O)c2ccc3c(c2)OCCO3)cc1,test,8,1,1,125316 +neg,NEG-C019360,O=C(O)c1ccc(COCC(F)(F)F)s1,test,8,1,1,437879 +neg,NEG-C019369,O=C(O)c1ccc(Cl)cc1C(F)(F)F,test,8,1,1,436657 +neg,NEG-C019370,O=C(O)c1ccc(Cl)cc1O,test,8,1,1,432386 +neg,NEG-C019383,O=C(O)c1ccc(F)cc1OC(F)F,test,8,1,1,436893 +neg,NEG-C019386,O=C(O)c1ccc(NC(=O)C2CC2)cc1,test,5,1,1,12031 +neg,NEG-C019405,O=C(O)c1ccc(O)cc1,test,5,1,1,432992 +neg,NEG-C019412,O=C(O)c1ccc(OCCN2CCOCC2)c(Cl)c1,test,3,1,1,44991 +neg,NEG-C019417,O=C(O)c1ccc(S(=O)(=O)C(F)F)cc1,test,5,1,1,437295 +neg,NEG-C019421,O=C(O)c1ccc(S(=O)(=O)N(Cc2ccc(OC(F)(F)F)cc2)c2ncc(C(F)(F)F)cc2Cl)cc1,test,8,1,1,485287 +neg,NEG-C019433,O=C(O)c1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1,test,8,1,1,55501 +neg,NEG-C019434,O=C(O)c1ccc2[nH][nH]c(=O)c2c1,test,5,1,1,437646 +neg,NEG-C019436,O=C(O)c1ccc2[nH]c(=O)oc2c1,test,8,1,1,437217 +neg,NEG-C019438,O=C(O)c1ccc2c(=O)ccoc2c1,test,5,1,1,6580 +neg,NEG-C019441,O=C(O)c1ccc2c(c1)C(=O)c1ccccc1C2=O,test,5,1,1,115468 +neg,NEG-C019447,O=C(O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12,test,8,1,1,532262 +neg,NEG-C019455,O=C(O)c1ccc2cncn2c1,test,5,1,1,437417 +neg,NEG-C019456,O=C(O)c1ccc2cnsc2c1,test,5,1,1,437024 +neg,NEG-C019459,O=C(O)c1ccc2nc(C(F)(F)F)[nH]c2c1,test,6,1,1,443872 +neg,NEG-C019466,O=C(O)c1ccc2ncccc2c1Cl,test,4,1,1,6305 +neg,NEG-C019487,O=C(O)c1cccc(C(=O)NC2CC=CCC2)c1,test,8,1,1,64795 +neg,NEG-C019496,O=C(O)c1cccc(CN2C(=O)/C(=C(\c3ccccc3)c3ccc(Cl)cc3)c3ccccc32)c1,test,4,1,1,401588 +neg,NEG-C019504,O=C(O)c1cccc(CNc2ncnc3c2CCC3)c1,test,8,1,1,90439 +neg,NEG-C019547,O=C(O)c1cccc2nncn12,test,8,1,1,432505 +neg,NEG-C019556,O=C(O)c1ccccc1C(=O)N1CCCC1,test,5,1,1,25810 +neg,NEG-C019557,O=C(O)c1ccccc1C(=O)Nc1ccc(-c2ccccc2)cc1,test,5,1,1,274976 +neg,NEG-C019561,O=C(O)c1ccccc1C(=O)Nc1ccccn1,test,5,1,1,450998 +neg,NEG-C019564,O=C(O)c1ccccc1C(=O)O[C@@H]1C[C@@H]2C[C@H]1[C@H]1CCC[C@@H]21,test,13,1,1,219842 +neg,NEG-C019567,O=C(O)c1ccccc1C(F)(F)F,test,5,1,1,502249 +neg,NEG-C019569,O=C(O)c1ccccc1CO,test,4,1,1,438571 +neg,NEG-C019578,O=C(O)c1ccccc1Nc1ccccc1,test,5,1,1,37387 +neg,NEG-C019594,O=C(O)c1cccnc1Nc1cccc(C(F)(F)F)c1,test,13,1,1,453051 +neg,NEG-C019608,O=C(O)c1ccnc(NC2CCC2)c1,test,5,1,1,2609 +neg,NEG-C019611,O=C(O)c1ccnc(Oc2ccccc2F)c1,test,8,1,1,34686 +neg,NEG-C019617,O=C(O)c1ccncc1-c1ccccc1,test,5,1,1,35413 +neg,NEG-C019620,O=C(O)c1ccnn1-c1ccccc1,test,5,1,1,8002 +neg,NEG-C019628,O=C(O)c1cn(C2CCN(c3cnccn3)C2)nn1,test,4,1,1,447893 +neg,NEG-C019629,O=C(O)c1cn(C2CCN(c3nc4ccccc4s3)C2)nn1,test,4,1,1,59735 +neg,NEG-C019631,O=C(O)c1cn(CC(=O)N2CCCC2)nn1,test,4,1,1,502442 +neg,NEG-C019636,O=C(O)c1cn2cc(Br)cc(C(F)(F)F)c2n1,test,9,1,1,443666 +neg,NEG-C019664,O=C(O)c1cnc2ccccc2c1C(F)(F)F,test,8,1,1,504804 +neg,NEG-C019666,O=C(O)c1cnc2ccnn2c1C(F)F,test,8,1,1,436782 +neg,NEG-C019669,O=C(O)c1cnc2nc[nH]c2c1,test,8,1,1,432497 +neg,NEG-C019681,O=C(O)c1cncc(S(=O)(=O)N2CCC(Cc3ccccc3)C2)c1,test,8,1,1,171735 +neg,NEG-C019693,O=C(O)c1cnn(-c2ccccc2)c1C(F)F,test,8,1,1,19852 +neg,NEG-C019695,O=C(O)c1cnn(-c2ccccc2)n1,test,5,1,1,559699 +neg,NEG-C019702,O=C(O)c1cnn(-c2ncccc2Cl)c1C(F)F,test,8,1,1,503284 +neg,NEG-C019704,O=C(O)c1cnn(C2CCCOC2)c1C(F)(F)F,test,5,1,1,1278 +neg,NEG-C019710,O=C(O)c1cnnn1-c1cccc(F)c1,test,5,1,1,444114 +neg,NEG-C019726,O=C(O)c1conc1C1CC1,test,4,1,1,433341 +neg,NEG-C019735,O=C(O)c1csc(NC(=O)c2ccn(C3CCCC3)n2)c1,test,5,1,1,64076 +neg,NEG-C019743,O=C(O)c1n[nH]c2ccc(Cl)cc12,test,5,1,1,436748 +neg,NEG-C019751,O=C(O)c1ncc2ccccc2c1O,test,4,1,1,7316 +neg,NEG-C019757,O=C(O)c1ncnc2sccc12,test,4,1,1,432325 +neg,NEG-C019758,O=C(O)c1ncoc1-c1cccc(C(F)(F)F)c1,test,5,1,1,19461 +neg,NEG-C019761,O=C(O)c1ncsc1C(F)(F)F,test,5,1,1,427077 +neg,NEG-C019763,O=C(O)c1nn(-c2ccc(F)cc2)cc1O,test,8,1,1,7085 +neg,NEG-C019772,O=C(O)c1nnn(-c2cc(F)cc(F)c2)c1-c1ccccn1,test,10,1,2,80248 +neg,NEG-C019785,O=C(O)c1oc2ccccc2c1CO,test,5,1,1,8646 +neg,NEG-C019788,O=C(O)c1occc1-c1ccc(F)cc1,test,5,1,1,19696 +neg,NEG-C019793,O=C(O)c1ocnc1C1CC1,test,5,1,1,433328 +neg,NEG-C019799,O=C(O)c1sc2c(ccc3ccccc32)c1Br,test,3,1,1,54010 +neg,NEG-C019802,O=C(O)c1sccc1CN1CCN(S(=O)(=O)c2ccccc2)CC1,test,5,1,1,517880 +neg,NEG-C019807,O=C(OC1C(c2c(O)cc(O)c(C(=O)c3ccc(O)cc3)c2O)OC(CO)C(O)C1O)c1cc(O)c(O)c(O)c1,test,8,1,1,384397 +neg,NEG-C019817,O=C(OCC1OC(Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)C(OC(=O)c2cc(O)c(O)c(O)c2)C(O)C1O)c1cc(O)c(O)c(O)c1,test,5,1,1,414829 +neg,NEG-C019822,O=C(OC[C@@]1(O)CO[C@@H](O[C@H]2[C@H](Oc3ccc(O)cc3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H]1O)c1ccc(O)cc1,test,5,1,1,549387 +neg,NEG-C019823,O=C(OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1,test,5,1,1,46315 +neg,NEG-C019826,O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1O)c1cc(O)c(O)c(O)c1,test,4,1,1,391229 +neg,NEG-C019831,O=C(OC[C@H]1O[C@@H](OC(=O)c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O)c1ccc(O)c(O)c1,test,5,1,1,283790 +neg,NEG-C019833,O=C(OC[C@H]1O[C@@H](Oc2c(-c3cc(O)c(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@H]1O)c1cc(O)c(O)c(O)c1,test,4,1,1,397853 +neg,NEG-C019834,O=C(OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1,test,6,1,1,397799 +neg,NEG-C019841,O=C(OCc1cccc(O)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1(O)C(=O)C2C=CC1C1C=CC(=O)C(O)(C(=O)OCc3cccc(O)c3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C21,test,8,1,1,419552 +neg,NEG-C019844,O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1,test,6,1,1,329701 +neg,NEG-C019852,O=C(O[C@@H]1O[C@H](CO)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1,test,5,1,1,554950 +neg,NEG-C019857,O=C(O[C@H]1[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@@]2(CO)O[C@@H]12)c1ccc(O)c(O)c1,test,8,1,1,341620 +neg,NEG-C019876,O=C(c1[nH]ncc1Br)N1CCCC1Cc1cccc(F)c1,test,5,1,1,89002 +neg,NEG-C019887,O=C(c1c[nH]cc1Cc1ccccc1)N1CCC(OCCO)CC1,test,4,1,1,263983 +neg,NEG-C019891,O=C(c1cc(-c2cccs2)[nH]n1)N1CC(Oc2cccnc2)C1,test,8,1,1,516004 +neg,NEG-C019893,O=C(c1cc(-c2ccoc2)n[nH]1)N1CC(C2CCOCC2)C1,test,5,1,1,138263 +neg,NEG-C019897,O=C(c1cc(=O)[nH]c2ccc(Cl)cc12)N1CCN(S(=O)(=O)c2ccccc2)CC1,test,8,1,1,277190 +neg,NEG-C019900,O=C(c1cc(C(F)(F)F)c[nH]c1=O)N(Cc1ccccn1)C1CC1,test,8,1,1,120418 +neg,NEG-C019903,O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCn2nc(C(F)(F)F)nc2C1,test,8,1,1,328259 +neg,NEG-C019924,O=C(c1cc2nc(-c3ccccc3)cc(=O)n2[nH]1)N1CCN(C(=O)C2CC2)CC1,test,6,1,1,311652 +neg,NEG-C019935,O=C(c1ccc(C(=O)O)c(C(=O)O)c1)c1ccc(C(=O)O)c(C(=O)O)c1,test,8,1,1,155786 +neg,NEG-C019942,O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1,test,30,1,1,310435 +neg,NEG-C019949,O=C(c1ccc(O)c(O)c1)c1c(O)cc(O)cc1O,test,5,1,1,36312 +neg,NEG-C019962,O=C(c1ccc2c(c1)OCO2)N1CCN(c2cc(-c3ccccc3)[nH]n2)CC1,test,4,1,1,309080 +neg,NEG-C019967,O=C(c1ccc2n[nH]c(=O)n2c1)N1CCc2cc(F)ccc21,test,5,1,1,82665 +neg,NEG-C019968,O=C(c1ccc2n[nH]nc2c1)N1CCCC(n2cc(CO)nn2)C1,test,8,1,1,97635 +neg,NEG-C019971,O=C(c1ccc2nc[nH]c2c1)N1CCc2c(nc3cc(-c4ccccc4Cl)[nH]n3c2=O)C1,test,5,1,1,491497 +neg,NEG-C019989,O=C(c1ccccc1)c1ccc2n1CC[C@H]2C(=O)O,test,1,1,1,86375 +neg,NEG-C020002,O=C(c1ccnc2nc[nH]c12)N1CCc2ccc(F)cc21,test,8,1,1,82649 +neg,NEG-C020005,O=C(c1ccnn1C1CCCC1)N1CCC(c2c[nH]c3ccccc23)CC1,test,4,1,1,545909 +neg,NEG-C020010,O=C(c1cn[nH]c1-c1cc2ccccc2o1)N1CCOC2(CCCOC2)C1,test,5,1,1,482803 +neg,NEG-C020011,O=C(c1cn[nH]n1)N1CCN(c2ccc(F)cc2)CC1,test,8,1,1,507399 +neg,NEG-C020017,O=C(c1cncc(O)c1)N1CCCCC1c1noc(C2CC2)n1,test,8,1,1,135661 +neg,NEG-C020020,O=C(c1cncs1)N1CCC(Cc2cn(CCc3ccccc3)nn2)(C(=O)O)CC1,test,8,1,1,316097 +neg,NEG-C020023,O=C(c1csc(Nc2ccccc2)n1)N1CCN(c2ccccc2F)CC1,test,7,1,1,279878 +neg,NEG-C020024,O=C(c1n[nH]c(=O)[nH]c1=O)N1CCCSCC1,test,5,1,1,441487 +neg,NEG-C020031,O=C(c1ncccc1C(F)(F)F)N1CCC(Cc2ncc[nH]2)CC1,test,5,1,1,130308 +neg,NEG-C020040,O=C1/C(=C/c2ccc(O)c(O)c2)Oc2ccccc21,test,6,1,1,81395 +neg,NEG-C020043,O=C1C(=O)N(CC2CCCO2)C(c2ccc(O)cc2)C1=C(O)c1ccc(Cl)cc1,test,8,1,1,544784 +neg,NEG-C020047,O=C1C(CCC(O)c2ccc(F)cc2)C(c2ccc(O)cc2)N1c1ccc(F)cc1,test,5,1,1,362793 +neg,NEG-C020051,O=C1C([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C(O)/C(=C(O)/C=C/c2ccc(O)cc2)C(=O)C1(O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,test,11,1,1,394941 +neg,NEG-C020053,O=C1C(c2[nH]c3ccc(S(=O)(=O)O)cc3c2O)=Nc2ccc(S(=O)(=O)O)cc21,test,5,1,1,116037 +neg,NEG-C020054,O=C1C(c2ccccc2)S/C(=N\S(=O)(=O)c2ccc(Cl)cc2)N1c1ccccc1,test,5,1,1,302749 +neg,NEG-C020056,O=C1C=C(NNC(=O)c2ccccc2Br)CCC1,test,5,1,1,39094 +neg,NEG-C020059,O=C1C=CC(=C(c2ccc(O)cc2)c2ccccc2S(=O)(=O)O)C=C1,test,8,1,1,477776 +neg,NEG-C020061,O=C1C=CC(O)(/C=C/C(=O)OC[C@H]2O[C@@H](Oc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)C=C1,test,8,1,1,314379 +neg,NEG-C020062,O=C1C=CC(O)(/C=C/C(=O)OC[C@H]2O[C@@H](Oc3ccc(O)cc3)[C@H](O)[C@@H](OC(=O)/C=C/C3(O)C=CC(=O)C=C3)[C@@H]2O)C=C1,test,5,1,1,405576 +neg,NEG-C020064,O=C1CC(=O)NC(S)=N1,test,7,1,1,500205 +neg,NEG-C020069,O=C1CC(C(=O)Nc2cccc3ccccc23)C2(CCCCC2)O1,test,5,1,1,285670 +neg,NEG-C020075,O=C1CC(C(=O)O)c2ccc(F)cc2N1,test,5,1,1,7954 +neg,NEG-C020076,O=C1CC(CNC(=O)c2cccc(Nc3nccc(C(F)(F)F)n3)c2)CN1,test,6,1,1,163994 +neg,NEG-C020083,O=C1CC(O)(c2ccccc2)Oc2ccccc21,test,5,1,1,84550 +neg,NEG-C020084,O=C1CC(c2c[nH]c3ccc(F)cc23)C(=O)N1,test,5,1,1,35234 +neg,NEG-C020086,O=C1CC(c2ccc(NS(=O)(=O)N3CCC3)cc2)CC(=O)N1,test,8,1,1,69368 +neg,NEG-C020088,O=C1CC(c2ccc(O)c(O)c2)Oc2c1ccc(O)c2O,test,8,1,1,84811 +neg,NEG-C020097,O=C1CC(c2cccc(Cl)c2)Cc2c1cnn2-c1nc2ccccc2[nH]1,test,5,1,1,274444 +neg,NEG-C020105,O=C1CC2Sc3ccccc3N=C2N(Cc2ccccc2)N1,test,1,1,1,162447 +neg,NEG-C020113,O=C1CCC(C(=O)O)(c2ccccc2)CN1,test,5,1,1,25823 +neg,NEG-C020116,O=C1CCC(N2C(=O)c3ccc(O)cc3C2=O)C(=O)N1,test,8,1,1,36211 +neg,NEG-C020118,O=C1CCC(N2C(=O)c3ccccc3C2O)C(=O)N1,test,5,1,1,38677 +neg,NEG-C020119,O=C1CCC(N2C(=O)c3ccnc(Cl)c3C2=O)C(=O)N1,test,8,1,1,34549 +neg,NEG-C020167,O=C1CCN(C(=O)c2ccc(Br)cc2)c2cnccc2N1,test,5,1,1,83000 +neg,NEG-C020187,O=C1CCc2cc(S(=O)(=O)N3CCCC3c3cccnc3)c(F)cc2N1,test,5,1,1,209627 +neg,NEG-C020192,O=C1CCc2cc(S(=O)(=O)Nc3ccc(OC(F)(F)F)cc3)cc3c2N1CCC3,test,6,1,1,243157 +neg,NEG-C020205,O=C1CN(C2CCN(c3ncncc3F)CC2)C(=O)N1C1CC1,test,5,1,1,458772 +neg,NEG-C020206,O=C1CN(N=Cc2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)N1,test,5,1,1,55715 +neg,NEG-C020222,O=C1COc2cc(S(=O)(=O)N3CCCC3C(=O)N3CCOCC3)c(Cl)cc2N1,test,5,1,1,469017 +neg,NEG-C020224,O=C1COc2ccc(C(=O)N3CCCCC3)cc2N1,test,5,1,1,66511 +neg,NEG-C020231,O=C1CSC2(C(=O)Nc3ccccc32)N1c1cccc(F)c1,test,8,1,1,116542 +neg,NEG-C020237,O=C1C[C@@H](c2cc(O)c(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)Oc2cc(O)cc(O)c21,test,5,1,1,314637 +neg,NEG-C020274,O=C1NC(=O)C(c2ccc(-c3ccc(Br)cc3)cc2)=C1O,test,5,1,1,115706 +neg,NEG-C020280,O=C1NC(=O)C2(CCCN(C(=O)C3CCC(F)(F)CC3)C2)N1,test,8,1,1,73033 +neg,NEG-C020291,O=C1NC(=S)SC1Cc1ccc(C(F)(F)F)cc1,test,6,1,1,19995 +neg,NEG-C020305,O=C1NCCCN(C(=O)Cc2csc3nccn23)C1Cc1ccccc1,test,5,1,1,254072 +neg,NEG-C020314,O=C1NCc2c(NC(=O)N3CCCC4(CCCCC4)CC3)cccc21,test,6,1,1,297776 +neg,NEG-C020335,O=C1Nc2ccc(I)cc2/C1=C/c1cc(Br)c(O)c(Br)c1,test,8,1,1,115397 +neg,NEG-C020341,O=C1Nc2ccc3ncsc3c2/C1=C/c1cnc[nH]1,test,5,1,1,54385 +neg,NEG-C020344,O=C1Nc2ccccc2C1C1CCN(C(=O)C2CC(=O)N(c3ccc4c(c3)CCC4)C2)CC1,test,6,1,1,392677 +neg,NEG-C020354,O=C1OC(CSc2nc3ncc(Br)cc3[nH]2)CC12CC2,test,8,1,1,37638 +neg,NEG-C020367,O=C1OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2OC(=O)c2cc(O)c(O)c(O)c2-c2c(O)c(O)c3oc(=O)c4c(c(O)c(O)c5oc(=O)c2c3c54)-c2c1cc(O)c(O)c2O,test,4,1,1,413580 +neg,NEG-C020374,O=C1O[C@H]([C@@H](O)CO)[C@H](O)[C@@H]1O,test,7,1,1,557393 +neg,NEG-C020396,O=C1c2c(O)cc(O)cc2O[C@H](c2ccc(O)cc2)[C@H]1O,test,8,1,1,84768 +neg,NEG-C020401,O=C1c2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)cc2OC1(O)Cc1ccc(O)cc1,test,5,1,1,314484 +neg,NEG-C020405,O=C1c2cc(CO)cc(O)c2C(=O)c2c1cc(O)c(Cl)c2O,test,6,1,1,115599 +neg,NEG-C020412,O=C1c2ccccc2-c2n[nH]c3cccc1c23,test,6,1,1,80294 +neg,NEG-C020417,O=C1c2ccccc2C(=O)c2c1cc(O)c(CO)c2O,test,5,1,1,81557 +neg,NEG-C020421,O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)O)c(O)c2O,test,5,1,1,455768 +neg,NEG-C020429,O=C[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO,test,3,1,1,428912 +neg,NEG-C020434,O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,test,5,1,1,238215 +neg,NEG-C020435,O=C[C@H](O)[C@@H](O)[C@H](O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO,test,10,1,1,407829 +neg,NEG-C020442,O=Cc1c2[nH]c3ccccc3c2cc2[nH]c3ccccc3c12,test,5,1,1,238768 +neg,NEG-C020448,O=Cc1cc(O)ccc1O,test,5,1,1,432962 +neg,NEG-C020449,O=Cc1ccc(NC(/C=C/C=C/CO)CC(=O)O)cc1,test,1,1,1,97882 +neg,NEG-C020452,O=Cc1ccc(O)cc1O,test,8,1,1,432967 +neg,NEG-C020453,O=Cc1cccc(O)c1,test,5,1,1,432957 +neg,NEG-C020457,O=Nc1c(-c2c(O)[nH]c3ccc(I)cc23)[nH]c2ccccc12,test,8,1,1,116019 +neg,NEG-C020465,O=S(=O)(CC1CC2(CC2)C1)NCc1ccccc1-n1ccnc1,test,5,1,1,525474 +neg,NEG-C020470,O=S(=O)(CCC1CCCOC1)N1CCCC(c2ccn[nH]2)C1,test,5,1,1,114348 +neg,NEG-C020471,O=S(=O)(CCC1CCOC1)NC1CCCC12CCOCC2,test,5,1,1,515385 +neg,NEG-C020480,O=S(=O)(Cc1cc(F)ccc1F)Nc1ccn2nccc2c1,test,8,1,1,56363 +neg,NEG-C020485,O=S(=O)(Cc1ccc(F)cc1)NCC1(c2cccs2)CC1,test,5,1,1,93137 +neg,NEG-C020491,O=S(=O)(Cc1ccccc1Cl)NCC1(N2CCSCC2)CCOCC1,test,5,1,1,194048 +neg,NEG-C020493,O=S(=O)(NC1(c2cccs2)CCOCC1)c1ccc(C(F)(F)F)cc1,test,4,1,1,462117 +neg,NEG-C020496,O=S(=O)(NC1CCC(F)(F)CC1)c1cnn(-c2ccccc2)c1,test,8,1,1,95439 +neg,NEG-C020503,O=S(=O)(NC1CCCN(c2ccncc2Cl)C1)C1CC1,test,1,1,1,48311 +neg,NEG-C020505,O=S(=O)(NC1CCN(c2ccccn2)C1)c1cccc(Cl)c1,test,5,1,1,457125 +neg,NEG-C020507,O=S(=O)(NC1CCNC12CCC2)c1ccnn1CC1CCC1,test,8,1,1,113836 +neg,NEG-C020510,O=S(=O)(NC1CN(C2CCOCC2)C1)c1cccc(C(F)(F)F)c1,test,8,1,1,102308 +neg,NEG-C020513,O=S(=O)(NCC(O)(c1ccco1)C1CC1)c1ccc(OC(F)(F)F)cc1,test,8,1,1,126377 +neg,NEG-C020516,O=S(=O)(NCC(O)C1CCCCC1)c1ccccc1Cl,test,5,1,1,510988 +neg,NEG-C020521,O=S(=O)(NCC1(O)CCCC1)c1ccc2ccccc2c1,test,8,1,1,140718 +neg,NEG-C020555,O=S(=O)(NCc1ccco1)c1ccc(-c2cc(C(F)(F)F)on2)o1,test,8,1,1,54844 +neg,NEG-C020557,O=S(=O)(NCc1ccco1)c1ccc(Cl)c(-c2nnc(-c3ccccc3)o2)c1,test,8,1,1,532401 +neg,NEG-C020572,O=S(=O)(N[C@@H]1CC(Cn2cccn2)C[C@H]1O)c1cccc(C2CC2)c1,test,8,1,1,228536 +neg,NEG-C020577,O=S(=O)(Nc1cc(-c2cccnc2)[nH]n1)c1cccc(-c2ccccc2)c1,test,8,1,1,275743 +neg,NEG-C020578,O=S(=O)(Nc1cc(-c2ccoc2)no1)c1ccc(F)cc1F,test,8,1,1,54246 +neg,NEG-C020580,O=S(=O)(Nc1cc(Cl)cc(Cl)c1)N1CCCCCC1,test,6,1,1,28830 +neg,NEG-C020581,O=S(=O)(Nc1cc(O)c(Cl)cc1Cl)N1CCOCC1,test,8,1,1,502760 +neg,NEG-C020582,O=S(=O)(Nc1ccc(-c2ccccc2)cc1)c1cccs1,test,6,1,1,119685 +neg,NEG-C020591,O=S(=O)(Nc1ccc(F)c(F)c1)c1cccnc1Cl,test,8,1,1,19557 +neg,NEG-C020594,O=S(=O)(Nc1ccc(Oc2cccnc2)cc1)c1ccc2c(c1)CNCC2,test,4,1,1,280361 +neg,NEG-C020595,O=S(=O)(Nc1ccc(S(=O)(=O)NC2CCCCC2)cc1)c1ccc2ccccc2c1,test,4,1,1,337697 +neg,NEG-C020605,O=S(=O)(Nc1cccc(C2OCC(COc3ccc(Cl)cc3)O2)c1)c1ccccc1,test,8,1,1,331160 +neg,NEG-C020625,O=S(=O)(Nc1cnn(C2CCOCC2)c1)c1cccc(Cl)c1,test,7,1,1,65285 +neg,NEG-C020632,O=S(=O)(Nc1nc2c(s1)CCCC2)c1ccc(F)cc1,test,5,1,1,40145 +neg,NEG-C020633,O=S(=O)(Nc1nc2cc(Cl)c(Cl)cc2[nH]1)c1ccccc1,test,16,1,1,54563 +neg,NEG-C020636,O=S(=O)(Nc1nccs1)c1cnc(Cl)c(Br)c1,test,8,1,1,436740 +neg,NEG-C020641,O=S(=O)(O)CCNC(CO)(CO)CO,test,5,1,1,429367 +neg,NEG-C020648,O=S(=O)(O)Oc1ccc(C(c2ccc(OS(=O)(=O)O)cc2)c2ccccn2)cc1,test,9,1,1,202785 +neg,NEG-C020653,O=S(=O)(O)c1ccc2cc(N=Nc3cc(S(=O)(=O)O)c4cccnc4c3O)ccc2c1,test,5,1,1,477589 +neg,NEG-C020657,O=S(=O)(c1ccc(O)cc1O)N1Cc2cc(O)cc(O)c2C1,test,3,1,1,509532 +neg,NEG-C020662,O=S(=O)(c1ccccc1)N(CC(F)(F)F)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1,test,8,1,1,156762 +neg,NEG-C020665,O=S1(=O)CCC(CNc2ncnc3[nH]ncc23)CC1,test,8,1,1,16607 +neg,NEG-C020667,O=S1(=O)C[C@H](NCCc2c[nH]c3ccccc23)[C@@H](S(=O)(=O)c2ccc(F)cc2)C1,test,5,1,1,284510 +neg,NEG-C020670,O=S1(=O)N=C(CN2CCN(CC3CC3)CC2)Nc2ccccc21,test,5,1,1,149186 +neg,NEG-C020677,O=[N+]([O-])c1cc(C(F)(F)F)c(Cl)c([N+](=O)[O-])c1Nc1ncc(C(F)(F)F)cc1Cl,test,8,1,1,53966 +neg,NEG-C020684,O=[N+]([O-])c1ccc(Nc2ccccc2-c2ccccc2)c2nonc12,test,8,1,1,198519 +neg,NEG-C020692,O=c1[nH]c(=O)c2[nH]cnc2[nH]1,test,5,1,1,427382 +neg,NEG-C020693,O=c1[nH]c(=O)c2nccnc2[nH]1,test,4,1,1,500965 +neg,NEG-C020700,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1Br,test,5,1,1,559065 +neg,NEG-C020703,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1F,test,10,1,1,440019 +neg,NEG-C020705,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1O,test,5,1,1,441405 +neg,NEG-C020711,O=c1[nH]c(CS(=O)(=O)c2ccc(Cl)cc2)nc2sc3c(c12)CCN(Cc1ccccc1)C3,test,8,1,1,348843 +neg,NEG-C020729,O=c1[nH]c2cc(Cl)ccc2o1,test,13,1,1,432262 +neg,NEG-C020732,O=c1[nH]c2ccc(S(=O)(=O)N3CCN(c4ccccc4OC(F)F)CC3)cc2[nH]1,test,5,1,1,209318 +neg,NEG-C020733,O=c1[nH]c2ccc(S(=O)(=O)N3CCN(c4cccnn4)CC3)cc2[nH]1,test,8,1,1,513407 +neg,NEG-C020735,O=c1[nH]c2ccc(S(=O)(=O)N3Cc4cnn(-c5ccccc5)c4C3)cc2[nH]1,test,8,1,1,202464 +neg,NEG-C020736,O=c1[nH]c2ccc(S(=O)(=O)NCc3nc(C4CCCO4)n[nH]3)cc2[nH]1,test,8,1,1,67554 +neg,NEG-C020740,O=c1[nH]c2ccccc2c(=O)n1CCN1CCc2ccccc2C1,test,4,1,1,249033 +neg,NEG-C020746,O=c1[nH]c2ccccc2n1CCCSc1cccc2cccnc12,test,3,1,1,243841 +neg,NEG-C020751,O=c1[nH]cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,test,3,1,1,441395 +neg,NEG-C020765,O=c1c(-c2ccc(O)c(O)c2)coc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12,test,8,1,1,309290 +neg,NEG-C020771,O=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@H](CO[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12,test,8,1,1,551155 +neg,NEG-C020775,O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12,test,16,1,1,81371 +neg,NEG-C020777,O=c1c(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)coc2cc(O)cc(O)c12,test,8,1,1,309321 +neg,NEG-C020778,O=c1c(-c2ccc3c(c2)OCO3)coc2cc(O)ccc12,test,8,1,1,460644 +neg,NEG-C020783,O=c1c(Cl)c(Cl)cnn1-c1cc(Nc2c(F)cccc2F)ncn1,test,7,1,1,80095 +neg,NEG-C020785,O=c1c(N=Nc2ccc(Cl)c([N+](=O)[O-])c2)c(-c2ccccc2)[nH]n1-c1nc(-c2ccccc2)cs1,test,5,1,1,361470 +neg,NEG-C020789,O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)ccc12,test,5,1,1,81857 +neg,NEG-C020791,O=c1c(O)c(-c2ccc(O)c(O)c2)oc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12,test,8,1,1,309687 +neg,NEG-C020792,O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,test,18,1,1,81852 +neg,NEG-C020807,O=c1c(OC2OC(CO)C(O)C(O)C2O[C@H]2OC[C@](O)(CO)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,test,5,1,1,495875 +neg,NEG-C020826,O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,test,4,1,1,413017 +neg,NEG-C020832,O=c1c(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,test,5,1,1,486387 +neg,NEG-C020834,O=c1c(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,test,8,1,1,394179 +neg,NEG-C020835,O=c1c(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,test,8,1,1,394004 +neg,NEG-C020846,O=c1c2cc(O)c(O)cc2oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12,test,10,1,1,247651 +neg,NEG-C020848,O=c1c2cc(O)ccc2oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12,test,5,1,1,247628 +neg,NEG-C020856,O=c1c2ccccc2[nH]c2ccccc12,test,8,1,1,55010 +neg,NEG-C020866,O=c1cc(-c2ccc(O)c(O)c2)oc2c(C3OC(CO)C(O)C(O)C3O)c(O)cc(O)c12,test,5,1,1,486446 +neg,NEG-C020872,O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,test,14,1,1,81759 +neg,NEG-C020898,O=c1cc(-c2ccc(O)cc2)oc2cc(O)ccc12,test,8,1,1,81343 +neg,NEG-C020906,O=c1cc(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c12,test,3,1,1,410864 +neg,NEG-C020907,O=c1cc(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)oc2cc(O)cc(O)c12,test,5,1,1,309424 +neg,NEG-C020909,O=c1cc(-c2ccccc2)[nH]n1-c1nc(-c2ccccc2)cs1,test,4,1,1,199305 +neg,NEG-C020910,O=c1cc(-c2ccccc2)c2c(O)cc(O)cc2o1,test,5,1,1,81390 +neg,NEG-C020923,O=c1cc(-c2ccccc2)oc2cc(O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(O)c(O)c12,test,8,1,1,393392 +neg,NEG-C020925,O=c1cc(C(F)(F)F)[nH]c(SCc2ccc(Cl)cc2)n1,test,5,1,1,34526 +neg,NEG-C020926,O=c1cc(C(F)F)[nH]c(N2CCNCC2)n1,test,6,1,1,559133 +neg,NEG-C020929,O=c1cc(CN2CCN(c3ccc(Cl)cc3)CC2)[nH]c(=O)[nH]1,test,10,1,1,95354 +neg,NEG-C020933,O=c1cc(CSCc2ccc(Cl)cc2Cl)[nH]c(=O)[nH]1,test,5,1,1,448906 +neg,NEG-C020935,O=c1cc(CSc2nc3ccccc3o2)[nH]c(=S)[nH]1,test,4,1,1,35359 +neg,NEG-C020940,O=c1cc(N2CCOC(c3ccccc3)C2)nc[nH]1,test,5,1,1,63937 +neg,NEG-C020944,O=c1cc(O)c2ccc(O)cc2o1,test,5,1,1,559582 +neg,NEG-C020955,O=c1ccc2cc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2o1,test,8,1,1,458081 +neg,NEG-C020960,O=c1ccc2ccc(O)c(O)c2o1,test,13,1,1,559548 +neg,NEG-C020966,O=c1ccn(C2OC(CO)C(O)C2O)c(=O)[nH]1,test,1,1,1,441435 +neg,NEG-C020968,O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,test,5,1,1,441420 +neg,NEG-C020971,O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1,test,5,1,1,460333 +neg,NEG-C020987,O=c1nc([C@@H]2CCCN2)[nH]c2c1oc1ccc(Cl)cc12,test,4,1,1,57222 +neg,NEG-C020999,O=c1oc2c(O)c(O)cc3c(=O)oc4c(O)c(O)cc1c4c23,test,4,1,1,80090 +neg,NEG-C021006,O=c1oc2cc(O)ccc2s1,test,8,1,1,432358 +neg,NEG-C021011,OB(O)c1ccc(Br)nc1,test,4,1,1,557157 +neg,NEG-C021018,OC(CNc1ncc(Cl)cn1)(c1ccccc1)C(F)(F)F,test,5,1,1,451094 +neg,NEG-C021024,OC(c1ncc[nH]1)C1CCN(c2cnc(-c3ccccc3)cn2)CC1,test,5,1,1,256809 +neg,NEG-C021030,OC1C(O)C(O)C(O)C(O)C1O,test,3,1,1,428909 +neg,NEG-C021034,OCC(CO)N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O,test,10,1,1,447347 +neg,NEG-C021038,OCC1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O,test,8,1,1,428854 +neg,NEG-C021045,OCCCNc1cc(-c2ccnc(Nc3cccc(Cl)c3)n2)ccn1,test,12,1,1,472553 +neg,NEG-C021046,OCCCc1nc(O)c2ccccc2n1,test,5,1,1,13097 +neg,NEG-C021051,OCCNc1nc2ccccc2n1Cc1cccc(Cl)c1,test,5,1,1,125434 +neg,NEG-C021053,OCCc1ccc(O)cc1O,test,5,1,1,501561 +neg,NEG-C021064,OC[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)CO,test,14,1,1,34070 +neg,NEG-C021071,OC[C@@]1(O)CO[C@H](OC[C@H]2O[C@@H](OC(CCCCc3ccc(O)cc3)CCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O,test,6,1,1,553899 +neg,NEG-C021077,OC[C@H]1O[C@@H](OC(CCCCc2ccc(O)cc2)CCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,test,5,1,1,382067 +neg,NEG-C021080,OC[C@H]1O[C@@H](OCCc2ccccc2)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@@H]1O,test,5,1,1,271619 +neg,NEG-C021081,OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,test,2,1,1,33774 +neg,NEG-C021085,OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O,test,5,1,1,33500 +neg,NEG-C021089,OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)O[C@@H](c2ccc(O)cc2)[C@H](O)C3)[C@H](O)[C@@H](O)[C@@H]1O,test,5,1,1,319001 +neg,NEG-C021092,OC[C@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3O)c2)[C@H](O)[C@@H](O)[C@@H]1O,test,9,1,2,496267 +neg,NEG-C021094,OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O,test,8,1,1,479579 +neg,NEG-C021098,OC[C@H]1O[C@@H](n2cnc3c(NCc4ccco4)ncnc32)[C@H](O)[C@@H]1O,test,5,1,1,97486 +neg,NEG-C021101,OC[C@H]1O[C@@](CO)(OC[C@@]2(OC[C@@]3(OC[C@@]4(OC[C@@]5(OC[C@@]6(OC[C@@]7(O[C@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)O[C@H](CO)[C@@H](O)[C@@H]7O)O[C@H](CO)[C@@H](O)[C@@H]6O)O[C@H](CO)[C@@H](O)[C@@H]5O)O[C@H](CO)[C@@H](O)[C@@H]4O)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O,test,3,1,1,424357 +neg,NEG-C021113,OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O,test,5,1,1,238158 +neg,NEG-C021114,OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,test,7,1,1,33536 +neg,NEG-C021118,OCc1cc([C@@H](O)CNCCCCCCOCCOCc2c(Cl)cccc2Cl)ccc1O,test,21,1,1,371698 +neg,NEG-C021124,O[C@H]1CC(Cn2cccn2)C[C@@H]1Nc1ccnc2ccccc12,test,5,1,1,218282 +neg,NEG-C021127,O[C@H]1CCCC[C@@H]1Nc1ccnc(-c2ccccc2)n1,test,5,1,1,137623 +neg,NEG-C021129,Oc1c(C(c2ccc(Br)s2)N2CCCCCC2)sc2ncnn12,test,5,1,1,94912 +neg,NEG-C021137,Oc1c(O)c(Cl)c(Cl)c(Cl)c1Cl,test,6,1,1,500923 +neg,NEG-C021146,Oc1cc(O)c2c(c1)O[C@@H](c1ccc(O)c(O)c1)[C@H](O)C2,test,5,1,1,88850 +neg,NEG-C021147,Oc1cc(O)c2c(c1)O[C@@]1(c3ccc(O)c(O)c3)Oc3cc(O)c4c(c3[C@@H]2[C@H]1O)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C4,test,5,1,1,405176 +neg,NEG-C021159,Oc1cc(O)cc(/C=C/c2c(O)cccc2O)c1,test,8,1,1,58449 +neg,NEG-C021164,Oc1cc(O)cc(CCCCCCCCCCCCc2cc(O)cc(O)c2)c1,test,5,1,1,372215 +neg,NEG-C021167,Oc1cc2c(cc1O)CN(C(=S)NCCc1ccc(Cl)cc1)CCC2,test,5,1,1,254839 +neg,NEG-C021168,Oc1cc2c(cc1O)[C@@H]1c3ccc(O)c(O)c3OC[C@]1(O)C2,test,8,1,1,122178 +neg,NEG-C021169,Oc1ccc(-c2cc(OC3CCCC3)c3ccccc3n2)cc1O,test,8,1,1,280797 +neg,NEG-C021184,Oc1ccc(Cl)cc1O,test,6,1,1,557557 +neg,NEG-C021194,S=C(NCC1CCCO1)Nc1ccc(Cl)c(Cl)c1,test,8,1,1,26212 +neg,NEG-C021196,S=C(NCCN1CCOCC1)Nc1ccc(Cl)c(Cl)c1,test,6,1,1,46390 +neg,NEG-C021202,S=C(NCc1ccco1)Nc1ccc(-c2ccccc2)cc1,test,8,1,1,527837 +neg,NEG-C021203,S=C(NCc1ccncc1)Nc1ccc(Cl)cc1Cl,test,8,1,1,506673 +neg,NEG-C021212,SC(=NCc1cccnc1)Nc1ccc(Cl)c(Cl)c1,test,8,1,1,506686 +neg,NEG-C021223,c1cc(-c2nc(Cn3cnc4ccccc43)no2)c2[nH]ccc2c1,test,5,1,1,527180 +neg,NEG-C021239,c1ccc(-c2nccn2CCCNc2ncnc3ncccc23)cc1,test,16,1,2,247374 +neg,NEG-C021250,c1ccc(Cn2c3ccccc3n3c(Nc4ccccc4)nnc23)cc1,test,4,1,1,304408 +neg,NEG-C021260,c1ccc2[nH]c(CSc3nnnn3C3CCCCC3)nc2c1,test,8,1,1,101410 +neg,NEG-C021267,c1ccc2c(CCNc3ccc(Nc4ccncc4)cc3)c[nH]c2c1,test,5,1,1,308869 +neg,NEG-C021272,c1ccc2c(c1)OCC(c1nn3c(Cn4nnc5ccccc54)nnc3s1)O2,test,5,1,1,199429 +neg,NEG-C021275,c1ccc2c(c1)nc1[nH]nc(SCCSc3n[nH]c4nc5ccccc5n34)n12,test,5,1,1,201053 +neg,NEG-C021291,c1nc2nc(Nc3ccc(N4CCOCC4)cc3)nc(NC3CCCCC3)c2[nH]1,test,5,1,1,323535 diff --git a/splits/neg_compound_split.csv.gz b/splits/neg_compound_split.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..dd1bbdc63fcdce5fa60dd4811e55048e5465c695 --- /dev/null +++ b/splits/neg_compound_split.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:b5a104342d57249ec4633558b324c04eb5fe5491345ff872a91d5271fe9853e8 +size 394747 diff --git a/splits/pos_compound_split.csv b/splits/pos_compound_split.csv new file mode 100644 index 0000000000000000000000000000000000000000..d4b63cf77efaf5ddcca5d03870898420bfa757f5 --- /dev/null +++ b/splits/pos_compound_split.csv @@ -0,0 +1,41349 @@ +polarity,compound_id,canonical_isomeric_smiles,split,n_spectra,n_frozen_queries,n_raw_smiles_variants,first_msnlib_csv_data_row +pos,POS-C000001,Brc1c(NC2=NCCN2)ccc2nccnc12,train,28,0,1,10075 +pos,POS-C000002,Brc1c[nH]c(-c2nnc3n2CCCC3)c1,train,5,0,1,1073 +pos,POS-C000003,Brc1cc(-c2ccccc2)c(CN2CCOCC2)s1,train,5,0,1,91870 +pos,POS-C000004,Brc1cc(-c2ccccn2)nc(-c2ccccn2)c1,train,10,0,1,80858 +pos,POS-C000005,Brc1cc(CN2CCOCC2)c(-c2ccccc2)s1,train,8,0,1,91862 +pos,POS-C000007,Brc1cc2c(cc1[C@@H]1Nc3ccccc3[C@@H]3C=CC[C@@H]31)OCO2,train,8,0,1,240831 +pos,POS-C000009,Brc1ccc(-c2cc(N3CCCNCC3)n[nH]2)cc1,train,8,0,1,67856 +pos,POS-C000010,Brc1ccc(-c2ccc(CNCC3CCCO3)o2)cc1,train,5,0,1,133129 +pos,POS-C000012,Brc1ccc(-c2cn3c(ccc4ccccc43)n2)cc1,train,5,0,1,465461 +pos,POS-C000013,Brc1ccc(-c2cn3c(n2)sc2ccccc23)cc1,train,6,0,1,115541 +pos,POS-C000014,Brc1ccc(-c2cn3c4ccccc4nc3n2CCCN2CCOCC2)cc1,train,8,0,1,335241 +pos,POS-C000016,Brc1ccc(-c2nc(-c3ccc4nncn4c3)no2)cc1,train,6,0,1,80153 +pos,POS-C000017,Brc1ccc(-c2nc3n(n2)Cc2ccccc2-3)cc1,train,5,0,1,80863 +pos,POS-C000018,Brc1ccc(-c2nn3c(C4CC4)nnc3s2)cc1,train,5,0,1,34927 +pos,POS-C000019,Brc1ccc(-c2nnc(Nc3ccccc3)s2)cc1,train,5,0,1,55088 +pos,POS-C000020,Brc1ccc(-c2nnc3sc(CNCCc4ccccc4)cn23)cc1,train,8,0,1,242429 +pos,POS-C000021,Brc1ccc(C2C=C(c3cccs3)Nc3nncn32)cc1,train,5,0,1,82045 +pos,POS-C000022,Brc1ccc(CCCCn2ccnc2)cc1,train,10,0,1,42741 +pos,POS-C000024,Brc1ccc(CN2CC(Oc3ccncc3)C2)s1,train,9,0,1,39183 +pos,POS-C000025,Brc1ccc(CN2CCCC(COc3ncccn3)C2)s1,train,8,0,1,458594 +pos,POS-C000027,Brc1ccc(CNCc2nc3ccccc3[nH]2)cc1,train,8,0,1,456377 +pos,POS-C000028,Brc1ccc(CNc2cc(-c3ccco3)[nH]n2)cc1,train,8,0,1,56985 +pos,POS-C000032,Brc1ccc(NCc2cccc3ccccc23)nc1,train,8,0,1,118259 +pos,POS-C000033,Brc1ccc(Nc2nc(-c3ccccc3)cs2)cc1,train,8,0,1,455887 +pos,POS-C000034,Brc1ccc(Nc2nc(-c3ccccc3)cs2)nc1,train,4,0,1,55083 +pos,POS-C000036,Brc1ccc(OCc2nnc3sc(C4COc5ccccc5O4)nn23)cc1,train,8,0,1,198629 +pos,POS-C000038,Brc1ccc(SCc2cn3ccccc3n2)cc1,train,8,0,1,453295 +pos,POS-C000040,Brc1ccc([C@H]2CN3CCSC3=N2)cc1,train,8,0,1,11083 +pos,POS-C000041,Brc1ccc2c(c1)C1OCCC1C(c1cccs1)N2,train,5,0,1,86702 +pos,POS-C000042,Brc1ccc2c(c1)CCC1(CCNCC1)O2,train,10,0,2,44786 +pos,POS-C000044,Brc1ccc2nc(N3CCC(COc4cnccn4)CC3)ncc2c1,train,5,0,1,208602 +pos,POS-C000045,Brc1ccc2nc(NCC3CCCO3)ncc2c1,train,5,0,1,40925 +pos,POS-C000046,Brc1ccc2nc(NCCN3CCOCC3)ncc2c1,train,5,0,1,67910 +pos,POS-C000047,Brc1ccc2ncnc(N3CC(Cn4ccnc4)C3)c2c1,train,8,0,1,512612 +pos,POS-C000048,Brc1ccc2ncnc(N3CCN(C4CCC4)CC3)c2c1,train,8,0,1,136530 +pos,POS-C000050,Brc1ccc2ncnc(NCc3ncccn3)c2c1,train,8,0,1,35710 +pos,POS-C000052,Brc1cccc(-c2noc(Cn3ccnc3)n2)c1,train,5,0,1,34902 +pos,POS-C000053,Brc1cccc(C2(CNC(c3cccnc3)c3ncc[nH]3)CC2)c1,train,8,0,1,248011 +pos,POS-C000056,Brc1cccc(CNc2ccnc(C3CC3)n2)c1,train,16,0,2,60024 +pos,POS-C000057,Brc1ccccc1-c1nnc2sc(-c3ccco3)nn12,train,5,0,1,53995 +pos,POS-C000059,Brc1ccccc1Cc1nnn(Cc2noc(-c3ccccc3)n2)n1,train,5,0,1,157163 +pos,POS-C000063,Brc1cnc(NC2CCN(C3CCOCC3)C2)nc1,train,8,0,1,49815 +pos,POS-C000064,Brc1cnc(NC2CN(c3ccccn3)C2)nc1,train,8,0,1,23375 +pos,POS-C000066,Brc1cnc(NCCN2CCOCC2)c2ncccc12,train,5,0,1,67872 +pos,POS-C000069,Brc1cnc(OC2CCN(C3CCSC3)CC2)nc1,train,8,0,1,48269 +pos,POS-C000070,Brc1cnc(OCC2CCCN(Cc3ccc4c(c3)OCCO4)C2)nc1,train,8,0,1,257889 +pos,POS-C000071,Brc1cnc(OCC2CCCNC2)nc1,train,5,0,1,4180 +pos,POS-C000072,Brc1cncc(-c2nn3c(-c4ccco4)nnc3s2)c1,train,10,0,1,34232 +pos,POS-C000073,Brc1cncc(-c2nnc3sc(-c4cccs4)nn23)c1,train,1,0,1,34242 +pos,POS-C000074,Brc1cncc(-c2nnc3sc(Cc4cccc5ccccc45)nn23)c1,train,5,0,1,238608 +pos,POS-C000076,Brc1cnccc1OC1CCN(Cc2ccccn2)C1,train,5,0,1,91816 +pos,POS-C000079,Brc1cnn(C2CC3CCC(C2)N3Cc2cocn2)c1,train,5,0,1,67915 +pos,POS-C000080,Brc1cnn(C2CC3CCC(C2)N3c2ncccn2)c1,train,8,0,1,454286 +pos,POS-C000084,Brc1cnn(CC2CN(Cc3ccccn3)C2)c1,train,5,0,1,42779 +pos,POS-C000085,Brc1cnn(CC2CN(Cc3cccnc3)C2)c1,train,8,0,1,42784 +pos,POS-C000088,Brc1cnn(CC2CN(c3ncnc4c3CCCC4)C2)c1,train,8,0,1,98082 +pos,POS-C000089,Brc1sc(CNCC2CCOC2)c2c1OCCO2,train,5,0,1,450414 +pos,POS-C000090,C#CC(C)(C)N1CN=C(SC)NC1,train,16,0,1,442745 +pos,POS-C000092,C#CC(F)(F)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(-c4c(C)cc(C)cc4C)cc3)C[C@@]21C,train,5,0,1,555431 +pos,POS-C000093,C#CC1(C)OC(=O)N(S(=O)(=O)c2ccc(C)cc2)c2ccccc21,train,5,0,1,202712 +pos,POS-C000094,C#CC1CCN(S(=O)(=O)c2ccc(C)cc2)C(=O)O1,train,5,0,1,40831 +pos,POS-C000095,C#CC1OC(=O)N(S(=O)(=O)c2ccc(C)cc2)c2cccc(C)c21,train,5,0,1,202717 +pos,POS-C000096,C#CC1OC(=O)N(S(=O)(=O)c2ccc(C)cc2)c2ccccc21,train,5,0,1,158347 +pos,POS-C000097,C#CCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1,train,13,0,1,352944 +pos,POS-C000098,C#CCCCCC(=O)N(C)CC1CCc2nc(C(F)(F)F)cn2C1,train,8,0,1,186097 +pos,POS-C000099,C#CCCOc1ccc(C(=O)Nc2c(C(N)=O)n[nH]c2C(C)C)cc1,train,8,0,1,218988 +pos,POS-C000100,C#CCN(C)CCCOc1ccc(Cl)cc1Cl,train,8,0,1,451590 +pos,POS-C000101,C#CCN(C)Cc1ccc(O)c2ncccc12,train,5,0,1,61443 +pos,POS-C000102,C#CCN(C)Cc1ccccc1,train,18,0,1,447961 +pos,POS-C000103,C#CCN(C)c1c(C#N)cnn1-c1nn2c(c1Cl)CCCC2,train,5,0,1,89580 +pos,POS-C000104,C#CCN(Cc1cc2c(=O)nc(C)[nH]c2cc1Br)c1ccc(C(=O)NCc2cccnc2)cc1,train,5,0,1,383559 +pos,POS-C000105,C#CCN1CCN(c2ccc(Nc3ncc4c(C)c(C(C)=O)c(=O)n(C5CCCC5)c4n3)nc2)CC1,train,5,0,1,394367 +pos,POS-C000106,C#CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C)c2C)-n2c(C)nnc21,train,5,0,1,331155 +pos,POS-C000108,C#CCNC(=O)c1cccc(-c2noc(C3CC(=O)N(C)C3c3ccc(F)cc3)n2)c1,train,5,0,1,348553 +pos,POS-C000109,C#CCNS(=O)(=O)c1ccc(CCN(Cc2cc(Cl)ccc2OCCC)C(=O)Cc2ccsc2)cc1,train,8,0,1,392562 +pos,POS-C000110,C#CCN[C@@H]1CCc2ccccc21,train,10,0,1,25374 +pos,POS-C000111,C#CCN[C@H]1CCc2ccccc21,train,5,0,1,25384 +pos,POS-C000112,C#CCNc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=O)n2C(C)C,train,16,0,2,354687 +pos,POS-C000113,C#CCNc1nc(NCCNC(=O)CCl)nc(N(C)CCCCc2ccccc2)n1,train,8,0,1,323915 +pos,POS-C000115,C#CCOCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C,train,8,0,1,395385 +pos,POS-C000118,C#CCOc1c(I)cc(CNc2ccc(F)cc2)cc1OCC,train,5,0,1,528675 +pos,POS-C000119,C#CCOc1ccc(-c2nc3ccccc3s2)cc1OCC,train,8,0,1,202623 +pos,POS-C000120,C#CCOc1ccc(C(=O)c2ccc(OCCCCC(=O)O)cc2)cc1,train,13,0,1,486597 +pos,POS-C000121,C#CCOc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=O)n2C(C)C,train,8,0,1,353384 +pos,POS-C000122,C#CCOc1ccccc1/C=N/NC(=O)C(O)c1ccccc1,train,5,0,1,204211 +pos,POS-C000126,C#C[C@]1(CO)O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@@H]1O,train,5,0,1,23749 +pos,POS-C000127,C#C[C@]1(O)C=C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CC,train,7,0,1,322475 +pos,POS-C000129,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21CC,train,13,0,1,319049 +pos,POS-C000132,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=Cc5oncc5C[C@]4(C)[C@H]3CC[C@@]21C,train,16,0,1,342628 +pos,POS-C000133,C#C[C@]1(OC(=O)CCCCCC)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C,train,11,0,1,497153 +pos,POS-C000135,C#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C,train,13,0,1,343777 +pos,POS-C000136,C#Cc1cc(F)c(NC(=O)C(=O)N2CC=C(c3c[nH]c4ncccc34)CC2)c(F)c1,train,5,0,1,328234 +pos,POS-C000137,C#Cc1ccc(C(=O)N2CCC3(NC(=O)C(CCCC)C(C)C)CCCC23)nc1,train,8,0,1,371780 +pos,POS-C000138,C#Cc1ccc(C[C@H](N)C(=O)O)cc1,train,10,0,1,447862 +pos,POS-C000139,C#Cc1cccc(Nc2ncnc3cc(OC)c(NC(=O)N4C[C@H]5CCN(C)[C@H]5C4)cc23)c1,train,5,0,1,377528 +pos,POS-C000141,C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCO)cc23)c1,train,14,0,1,311319 +pos,POS-C000142,C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1,train,31,0,1,336306 +pos,POS-C000144,C#Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1N,train,5,0,1,504454 +pos,POS-C000145,C(#CCN1CCN(c2ccccc2)CC1)COC1CCNCC1,train,5,0,1,536311 +pos,POS-C000146,C(#CCSc1nnn(-c2ccccc2)n1)CSc1nnn(-c2ccccc2)n1,train,5,0,1,201063 +pos,POS-C000147,C(#CCn1c2ccccc2c2ccccc21)CN1CCOCC1,train,8,0,1,282122 +pos,POS-C000151,C(=C/c1ccccc1)\CN1CCN(C(c2ccccc2)c2ccccc2)CC1,train,13,0,1,386208 +pos,POS-C000153,C(=N/Nc1cc(N2CCCC2)nc(N2CCCC2)n1)\c1c[nH]c2ccccc12,train,8,0,1,320820 +pos,POS-C000154,C(=N/Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1)\c1ccccn1,train,8,0,1,189243 +pos,POS-C000155,C(=N/Nc1ncnc2sc3c(c12)CCCC3)\c1cccs1,train,8,0,1,88634 +pos,POS-C000156,C(=N/c1nc2ccccc2n1Cc1ccccc1)\c1cccs1,train,8,0,1,240466 +pos,POS-C000159,C/C(=C(/CCO)SSCC1CCCO1)N(C=O)Cc1cnc(C)nc1N,train,16,0,1,196039 +pos,POS-C000160,C/C(=C(/CCOP(=O)(O)O)SC(=O)c1ccccc1)N(C=O)Cc1cnc(C)nc1N,train,8,0,1,262628 +pos,POS-C000161,C/C(=C(\CCOC(=O)C(C)C)SS/C(CCOC(=O)C(C)C)=C(/C)N(C=O)Cc1cnc(C)nc1N)N(C=O)Cc1cnc(C)nc1N,train,13,0,1,411687 +pos,POS-C000162,C/C(=C(\CCOC(=O)c1ccccc1)SC(=O)c1ccccc1)N(C=O)Cc1cnc(C)nc1N,train,8,0,1,385481 +pos,POS-C000163,C/C(=C(\CCOP(=O)(O)O)SC(=O)c1ccccc1)N(C=O)Cc1cnc(C)nc1N,train,5,0,1,262618 +pos,POS-C000164,C/C(=C/C(=O)c1ccc(Cl)cc1)Nc1cccc(O)c1,train,13,0,1,120287 +pos,POS-C000165,C/C(=C/C=C\C=C\Cc1cnco1)[C@@H](O)C(C)(C)C(N)=O,train,5,0,1,148304 +pos,POS-C000166,C/C(=C/CC[C@]1(CO)CC[C@]2(C)[C@H](CC[C@@H]3[C@@]4(C)CC[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@](C)(CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4CC[C@]32C)[C@H]1O)CO,train,8,0,1,424341 +pos,POS-C000167,C/C(=C/COc1c2occc2cc2ccc(=O)oc12)CO,train,5,0,1,122100 +pos,POS-C000168,C/C(=C1/C(=O)Nc2ccc(NC(N)=O)cc21)c1ccc[nH]1,train,5,0,1,456637 +pos,POS-C000169,C/C(=C\C(=O)CC(C)C(=O)O)[C@H]1C[C@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)C1C[C@@H]3O,train,5,0,1,407082 +pos,POS-C000170,C/C(=C\C(=O)C[C@]12C(=O)O[C@]3(C)CC[C@H]1C[C@H]23)C(N)=O,train,5,0,1,104836 +pos,POS-C000172,C/C(=C\C(=O)OCCCCCCCCC(=O)O)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O,train,8,0,1,496563 +pos,POS-C000174,C/C(=C\CCC(C)CCO)C(=O)OC1(C)CCC2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3O)C21,train,5,0,1,389757 +pos,POS-C000175,C/C(=C\CCC(C)CCO)C(=O)OC[C@H]1O[C@@H](O[C@@H]2OC=C(C(=O)O)[C@H]3CC[C@](C)(O)[C@@H]23)C(O)[C@@H](O)C1O,train,5,0,1,389770 +pos,POS-C000176,C/C(=C\CCC(C)CCO)C(=O)O[C@@H]1[C@@H](O)[C@H](OC2OC=C(C(=O)O)C3CCC(C)(O)C23)O[C@H](CO)[C@H]1O,train,5,0,1,389780 +pos,POS-C000177,C/C(=C\CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)CO,train,8,0,1,514650 +pos,POS-C000180,C/C(=C\Cc1c(O)cc(C)c(C=O)c1O)CC[C@@]1(C)[C@H](C)CCC(=O)[C@@H]1C,train,8,0,1,360351 +pos,POS-C000182,C/C(=C\c1csc(C)n1)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)N1,train,16,0,1,396826 +pos,POS-C000183,C/C(=C\c1csc(C)n1)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1,train,8,0,1,396668 +pos,POS-C000184,C/C(=N\N(c1ccccc1)c1ccccc1)c1ccc(N)cc1,train,8,0,1,279936 +pos,POS-C000185,C/C(=N\N1C(=O)CN(Cc2ccccc2)C1c1ccc(C)cc1)c1ccccc1,train,8,0,1,376611 +pos,POS-C000186,C/C(=N\N1CCN(C)CC1)c1c(C(F)(F)F)[nH]n(-c2nc3ccccc3s2)c1=O,train,5,0,1,213022 +pos,POS-C000187,C/C(=N\N1CCN(C2c3ccccc3-c3ccccc32)CC1)c1ccc(F)cc1,train,8,0,1,494858 +pos,POS-C000188,C/C(=N\N1CCN(Cc2cccc3ccccc23)CC1)c1ccco1,train,8,0,1,315573 +pos,POS-C000189,C/C(=N\NC(=O)C(C)Nc1cccc(Cl)c1)c1ccccc1,train,5,0,1,170161 +pos,POS-C000191,C/C(=N\NC(=O)C(O)(c1ccccc1)c1ccccc1)c1ccc(C)o1,train,8,0,1,308634 +pos,POS-C000192,C/C(=N\NC(=O)C(c1ccccc1)c1ccccc1)c1ccccn1,train,8,0,1,306905 +pos,POS-C000194,C/C(=N\NC(=O)C1CC12CCC2)c1ccc(Br)cc1,train,13,0,1,94805 +pos,POS-C000196,C/C(=N\NC(=O)C1CC1c1ccccc1)c1ccccc1Cl,train,5,0,1,205672 +pos,POS-C000197,C/C(=N\NC(=O)CCC(=O)Nc1ccccc1)c1ccc(C)cc1,train,5,0,1,256114 +pos,POS-C000198,C/C(=N\NC(=O)CCC(=O)Nc1ccccc1Cl)c1ccco1,train,5,0,1,125725 +pos,POS-C000199,C/C(=N\NC(=O)CCCC(=O)N/N=C(\C)c1cccnc1)c1cccnc1,train,5,0,1,534994 +pos,POS-C000201,C/C(=N\NC(=O)CN1CCN(c2ccc(F)cc2)CC1)c1ccco1,train,8,0,1,220672 +pos,POS-C000202,C/C(=N\NC(=O)CNC(=O)c1ccc2c(c1)OCO2)c1ccco1,train,8,0,1,124509 +pos,POS-C000203,C/C(=N\NC(=O)CNc1cccc(Cl)c1C)c1cccs1,train,5,0,1,92178 +pos,POS-C000204,C/C(=N\NC(=O)COc1ccc(C)cc1)c1ccc2c(c1)CCC2,train,8,0,1,287040 +pos,POS-C000205,C/C(=N\NC(=O)COc1ccccc1Cl)c1ccc(NC(=O)c2cccc(F)c2)cc1,train,5,0,1,348342 +pos,POS-C000206,C/C(=N\NC(=O)Cc1cccc2ccccc12)C1CC2CCC1C2,train,5,0,1,317358 +pos,POS-C000207,C/C(=N\NC(=O)Cc1cccs1)c1ccc(-n2ccnc2)cc1,train,8,0,1,165532 +pos,POS-C000209,C/C(=N\NC(=O)Cn1nc2ccccc2n1)c1ccc(F)cc1,train,10,0,1,120765 +pos,POS-C000211,C/C(=N\NC(=O)c1c(-c2ccccc2)noc1C)c1ccc(C(=O)O)s1,train,5,0,1,202203 +pos,POS-C000212,C/C(=N\NC(=O)c1c(-c2ccccc2)noc1C)c1ccc(NS(C)(=O)=O)cc1,train,8,0,1,283481 +pos,POS-C000213,C/C(=N\NC(=O)c1c(Br)c(C)nn1C)c1cccc(NC(=O)C2CCC2)c1,train,8,0,1,257910 +pos,POS-C000214,C/C(=N\NC(=O)c1cc(-c2ccc(C)o2)[nH]n1)c1ccc(Br)cc1,train,8,0,1,160996 +pos,POS-C000217,C/C(=N\NC(=O)c1cc(C)[nH]n1)c1ccc(Br)s1,train,5,0,1,504146 +pos,POS-C000219,C/C(=N\NC(=O)c1ccc(Br)o1)c1ccc(C)o1,train,5,0,1,449010 +pos,POS-C000221,C/C(=N\NC(=O)c1ccc(Cl)cc1)c1ccc2[nH]ccc2c1,train,5,0,1,465758 +pos,POS-C000223,C/C(=N\NC(=O)c1cccc(C)c1)c1c(O)cc(C)oc1=O,train,10,0,1,127549 +pos,POS-C000226,C/C(=N\NC(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1)c1cc(Cl)ccc1O,train,5,0,1,288842 +pos,POS-C000227,C/C(=N\NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)c1cc(Cl)ccc1O,train,5,0,1,251350 +pos,POS-C000228,C/C(=N\NC(=O)c1cccc2ccccc12)c1ccc(Cl)s1,train,5,0,1,157470 +pos,POS-C000229,C/C(=N\NC(=O)c1ccccc1C)c1ccc(N2CCCCC2)cc1,train,8,0,1,319835 +pos,POS-C000230,C/C(=N\NC(=O)c1cccnc1)c1ccc(N2CCOCC2)cc1,train,5,0,1,218830 +pos,POS-C000232,C/C(=N\NC(=O)c1ccco1)c1ccc(Br)s1,train,5,0,1,20369 +pos,POS-C000233,C/C(=N\NC(=O)c1cccs1)c1cc(Cl)ccc1Cl,train,5,0,1,450980 +pos,POS-C000234,C/C(=N\NC(=O)c1cccs1)c1cccc(NC(=O)C2CC2)c1,train,8,0,1,167441 +pos,POS-C000235,C/C(=N\NC(=O)c1ccn(C)n1)c1ccc(NC(=O)C2CCC2)cc1,train,5,0,1,474983 +pos,POS-C000237,C/C(=N\NC(=O)c1ccoc1C)c1ccc(Br)s1,train,5,0,1,22128 +pos,POS-C000238,C/C(=N\NC(=O)c1ccoc1C)c1ccccc1OCC(N)=O,train,5,0,1,131277 +pos,POS-C000239,C/C(=N\NC(=O)c1nn(C)c(C)c1Br)c1ccc(NC(=O)C2CCCC2)cc1,train,5,0,1,483686 +pos,POS-C000241,C/C(=N\NC(=O)c1sc2ccccc2c1Cl)c1ccco1,train,8,0,1,82296 +pos,POS-C000242,C/C(=N\NC(=S)N1CCC1)c1ccccn1,train,5,0,1,448155 +pos,POS-C000243,C/C(=N\NC(=S)NCCc1ccccc1)c1cccs1,train,8,0,1,97196 +pos,POS-C000244,C/C(=N\NC1=NC(=O)C(CC(=O)O)S1)c1ccc(Cl)cc1,train,5,0,1,507090 +pos,POS-C000245,C/C(=N\NC1=NC(=O)CS1)c1ccc(Br)cc1,train,5,0,1,503453 +pos,POS-C000247,C/C(=N\NS(=O)(=O)c1ccccc1)c1c(O)cc(C)oc1=O,train,5,0,1,61809 +pos,POS-C000249,C/C(=N\Nc1nc2c(s1)CCCC2)c1ccc(Cl)cc1,train,10,0,2,92231 +pos,POS-C000250,C/C(=N\n1c(C)cc(C)c(C#N)c1=O)c1ccc(Br)cc1,train,5,0,1,119731 +pos,POS-C000251,C/C(=N\n1c(C)cc(C)c(C#N)c1=O)c1ccc2ccccc2c1,train,5,0,1,276610 +pos,POS-C000252,C/C(CC(=O)N1CCOCC1)=N\NC(=O)c1ccc(Cl)cc1,train,5,0,1,98400 +pos,POS-C000253,C/C(CC(=O)NC1CCCCCC1)=N\NC(=O)c1cnccn1,train,5,0,1,151526 +pos,POS-C000254,C/C(CC(=O)NCc1ccc(Cl)cc1)=N\NC(=O)c1cccc(I)c1,train,5,0,1,205636 +pos,POS-C000255,C/C(CC(=O)NCc1ccco1)=N\NC(=O)COc1ccc(C)cc1Br,train,5,0,1,215897 +pos,POS-C000256,C/C(CC(=O)Nc1ccc(F)cc1)=N\NC(=O)c1ccccc1C,train,5,0,1,209538 +pos,POS-C000259,C/C(CC(=O)Nc1ccccc1C)=N\NC(=O)Cc1csc(N)n1,train,5,0,1,140170 +pos,POS-C000260,C/C(CC(C)C)=N\NC1=NC(=O)C(CC(=O)Nc2cccc(C(F)(F)F)c2)S1,train,8,0,1,220461 +pos,POS-C000261,C/C1=C/CCC2=CC(OC2=O)C(C)(C)C=CC1=O,train,8,0,1,458921 +pos,POS-C000262,C/C1=C/CC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)[C@H](CN(C)C)[C@@H]2CC1,train,23,0,1,196844 +pos,POS-C000263,C/C1=C/C[C@@H](/C(C)=C/c2csc(C)n2)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCC1,train,9,0,1,396646 +pos,POS-C000264,C/C1=C\CC(C)(C)/C=C/C(=O)/C(C)=C/CC1,train,5,0,1,111574 +pos,POS-C000265,C/C1=C\CCC(C)CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3OC1=O)[C@@H](O)[C@H](O)[C@H]2O,train,8,0,1,544192 +pos,POS-C000266,C/C1=C\CC[C@H](C)C(=O)C[C@@H](C(C)C)C(=O)C1,train,5,0,1,114087 +pos,POS-C000267,C/C1=C\CC[C@H](C)CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(COC1=O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O,train,8,0,1,544200 +pos,POS-C000270,C/C=C(/C)C(=O)OC(C)(C)C(O)COc1c2occc2cc2ccc(=O)oc12,train,5,0,1,542333 +pos,POS-C000271,C/C=C(/C)C(=O)OC(C)(C)C1Cc2cc3ccc(=O)oc3cc2O1,train,8,0,1,254590 +pos,POS-C000274,C/C=C(/C)C(=O)OC1Cc2c(ccc3ccc(=O)oc23)OC1(C)C,train,8,0,1,254613 +pos,POS-C000275,C/C=C(/C)C(=O)OC1c2c(ccc3ccc(=O)oc23)OC(C)(C)C1O,train,5,0,1,534171 +pos,POS-C000277,C/C=C(/C)C(=O)O[C@H]1C=C(CO)C(=O)[C@H](OC(=O)/C(C)=C/CO)[C@H]1C(C)C,train,5,0,1,299856 +pos,POS-C000278,C/C=C(/C)C(=O)O[C@H]1Cc2cc3ccc(=O)oc3cc2OC1(C)C,train,5,0,1,254650 +pos,POS-C000279,C/C=C(/C)C(=O)O[C@H]1[C@H](O)[C@]2(COC(C)=O)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2CC1(C)C,train,8,0,1,426167 +pos,POS-C000280,C/C=C(/C)C(=O)O[C@H]1[C@H](OC(C)=O)[C@]2(CO)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2CC1(C)C,train,8,0,1,426183 +pos,POS-C000281,C/C=C(/C)C(=O)O[C@H]1c2cc3c(c4c2[C@@]2(CO4)C(=O)C(OC)=C(OC)C=C2C[C@@H](C)[C@H]1C)OCO3,train,4,0,1,394243 +pos,POS-C000282,C/C=C(/C)C(=O)Oc1c(OC)c(OC)cc2c1-c1c(cc(OC)c(OC)c1OC)C[C@](C)(O)[C@@H](C)C2,train,5,0,1,400395 +pos,POS-C000284,C/C=C(\C)C(=O)OC(COc1c2occc2c(OC)c2ccc(=O)oc12)C(C)(C)O,train,5,0,1,338846 +pos,POS-C000285,C/C=C(\C)C(=O)OC1C(C)C2(O)C3C=C(C)C(=O)C3CC(CO)=CC2C2C(C)(C)C12OC(C)=O,train,5,0,1,396104 +pos,POS-C000286,C/C=C(\C)C(=O)OC1CC2C(C)(C)OC(=O)CC(OC(C)=O)C2(C)C2CC(OC(=O)C(C)C)C3(C)C(c4ccoc4)CC4OC43C12C,train,8,0,1,555682 +pos,POS-C000287,C/C=C(\C)C(=O)OC1C[C@@]2(COC(C)=O)O[C@H]2/C=C\[C@@]2(C)O[C@@H]2[C@H]2OC(=O)C(COC(C)=O)=C12,train,5,0,1,369094 +pos,POS-C000291,C/C=C(\C)C(=O)O[C@H]1C=C(CO)C(=O)[C@H](OC(C)=O)[C@H]1C(C)C,train,5,0,1,193984 +pos,POS-C000292,C/C=C(\C)C(=O)O[C@H]1[C@H](O)[C@]2(COC(C)=O)[C@H](O)C[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@](C)(CO)C5CC[C@]43C)[C@@H]2CC1(C)C,train,8,0,1,426131 +pos,POS-C000294,C/C=C(\C)C(=O)O[C@H]1[C@H](OC(C)=O)[C@]2(CO)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2CC1(C)C,train,8,0,1,426175 +pos,POS-C000295,C/C=C(\C)C(=O)Oc1c(OC)c(OC)cc2c1-c1c(cc(OC)c(OC)c1OC)C[C@](C)(O)[C@@H](C)C2,train,8,0,1,400408 +pos,POS-C000296,C/C=C(\C)C(O)C(C)/C=C(C)/C=C/C/C(C)=C/Cc1nc(OC)c(OC)c(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)c1C,train,8,0,1,409907 +pos,POS-C000297,C/C=C(\C)C1C=CC2CC(C)CC(C)C2C1/C(O)=C1/C(=O)NC(CC(C)(O)C(=O)O)C1=O,train,8,0,1,382265 +pos,POS-C000298,C/C=C(\C)c1cc(OC)c(C)c2c1Oc1c(CO)c(O)cc(/C(C)=C/C(=O)O)c1C(=O)O2,train,5,0,1,366023 +pos,POS-C000299,C/C=C(\NC(=O)c1cccc(NC=O)c1O)C(=O)OC(C)C(OC(=O)C(C)CC)C(CC)C(=O)O,train,4,0,1,371339 +pos,POS-C000300,C/C=C/C(=O)N(CC)c1ccccc1C,train,13,0,1,47609 +pos,POS-C000301,C/C=C/C(=O)c1c(OC)cc2cc(OC)cc(OC)c2c1OC,train,8,0,1,219898 +pos,POS-C000302,C/C=C/C1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc(O)cc3)[C@H]2SC1,train,5,0,1,214081 +pos,POS-C000303,C/C=C/C1=CC2=C(CO1)C(=O)C(C)(O)C(OC(=O)c1c(C)cc(OC)cc1O)C2,train,8,0,1,338796 +pos,POS-C000304,C/C=C/C1=CC2=C(CO1)C(=O)C(C)(OC(=O)c1c(C)cc(O)cc1OC)C(O)C2,train,5,0,1,338791 +pos,POS-C000305,C/C=C/C1=CC2=C(CO1)C(=O)[C@](C)(O)[C@H](OC(=O)c1c(O)cc(OC)c(O)c1C)C2,train,8,0,1,338833 +pos,POS-C000306,C/C=C/C1=CC2=CC(=O)C(C)(OC(=O)c3c(C)cc(O)cc3OC)C(=O)C2=CO1,train,5,0,1,332191 +pos,POS-C000308,C/C=C/C=C/C(=O)N1CC[C@]23c4ccccc4N[C@H]4N(C)c5cccc6c5[C@]42CCN([C@H]6C2OC2(C)C)[C@H]13,train,8,0,1,554380 +pos,POS-C000309,C/C=C/C=C/C(CC(=O)O)Nc1ccc(C=O)cc1,train,5,0,1,97815 +pos,POS-C000310,C/C=C/C=C/C(O)=C1/C(=O)[C@]2(C)C(=O)[C@@](C)(O)[C@H]1[C@H]([C@@]1(C)OC(=O)C(C)=C1O)[C@H]2C(=O)CC/C=C/C,train,5,0,1,400018 +pos,POS-C000312,C/C=C/C=C/C=C/C(=O)N(C)C(C(=O)NC(C)C(=O)N1CCCC1C(N)=O)C(C)C,train,8,0,1,346737 +pos,POS-C000315,C/C=C/C=C/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(=O)CC(O)CC(C)O)C(=O)C2=CN1CC(=O)O,train,5,0,1,378718 +pos,POS-C000316,C/C=C/C=C/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(=O)CC(O)CC(C)O)C(=O)C2=CN1CCCC(=O)O,train,8,0,1,394440 +pos,POS-C000317,C/C=C/C=C/[C@@H]1O[C@](O)([C@H](CC)C(=O)NC/C=C/C=C(\C)[C@@H](OC)[C@@H](C)C2OC(/C=C/C=C/C=C(\C)C(=O)c3c(O)[nH]ccc3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)C1(C)C,train,8,0,1,421759 +pos,POS-C000319,C/C=C/CCC1Cc2cc(O)c(CCCC)c(O)c2C(=O)O1,train,2,0,1,232609 +pos,POS-C000322,C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C,train,2,0,1,428188 +pos,POS-C000323,C/C=C/[C@@H](CC(=O)N(C)OC)O[Si](C(C)C)(C(C)C)C(C)C,train,5,0,1,197979 +pos,POS-C000324,C/C=C/c1cc(O)c(C(=O)C(=O)CC)c(=O)o1,train,8,0,1,505480 +pos,POS-C000325,C/C=C/c1cc(OC)c2c(c1)C(C)C(c1cc(OC)c3c(c1)OCO3)O2,train,5,0,1,314725 +pos,POS-C000326,C/C=C/c1occ(C(=O)c2c(OC)cc(OC)cc2C(=O)OC)c(=O)c1OC,train,8,0,1,538567 +pos,POS-C000327,C/C=C/n1cnc2c(N)ncnc21,train,5,0,1,438816 +pos,POS-C000330,C/C=C1/CN2CC[C@]34C(=Nc5ccc(OC)cc53)C2C[C@@H]1C4(CO)C(=O)OC,train,8,0,1,545780 +pos,POS-C000333,C/C=C1/CN2[C@H]3Cc4c([nH]c5ccccc45)[C@]2(O)C[C@@H]1[C@@]3(CO)C(=O)OC,train,5,0,1,317834 +pos,POS-C000335,C/C=C1/C[N+](C)([O-])C2Cc3c([nH]c4ccccc34)C(=O)CC1C2C(=O)OC,train,8,0,1,317788 +pos,POS-C000336,C/C=C1/[C@H]2C=C(C)C[C@]1(N)c1ccc(=O)[nH]c1C2,train,5,0,1,99024 +pos,POS-C000338,C/C=C1\[C@H]2C=C(C)C[C@]1(N)c1ccc(=O)[nH]c1C2,train,5,0,1,99014 +pos,POS-C000339,C/C=C\NC(=O)C1NC(=O)C(CC(N)=O)NC(=O)C(NC(=O)C(=O)C(C)CC)Cc2ccc(O)c(c2)-c2cccc3c2NC(=O)C3(O)C1O,train,8,0,1,412703 +pos,POS-C000340,C/C=C\n1cnc2c(N)ncnc21,train,8,0,1,438808 +pos,POS-C000341,C1=C(c2ccc(-c3ccccc3)cc2)N2CCCCN=C2S1,train,4,0,1,246789 +pos,POS-C000342,C1=C(c2ccccc2)Sc2nnc(-c3ccccc3)n2NC1,train,8,0,1,465968 +pos,POS-C000343,C1=C/COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2cccc(c2)COC/1,train,13,0,1,399195 +pos,POS-C000345,C1=CCC(c2cccnc2)NC1,train,5,0,1,2567 +pos,POS-C000347,C1=Cc2ccccc2C(=C2CCN(CCCCc3nn[nH]n3)CC2)c2ccccc21,train,8,0,1,378323 +pos,POS-C000349,C1=Nn2c(nnc2-c2ccncc2)SC(c2ccccc2)=C1,train,16,0,1,116715 +pos,POS-C000350,C1CC(c2nsc(N3CC(N4CCOCC4)C3)n2)CCO1,train,8,0,1,78095 +pos,POS-C000351,C1CC2COC(c3noc(C4CC45CCOC5)n3)CN2C1,train,8,0,1,108594 +pos,POS-C000352,C1CCC(C(CC2CCCCN2)C2CCCCC2)CC1,train,8,0,1,273244 +pos,POS-C000353,C1CCC(N=C(NC2CCCCC2)N2CCOCC2)CC1,train,8,0,1,197792 +pos,POS-C000355,C1CCCN(c2nc3nonc3nc2N2CCCCCC2)CC1,train,5,0,1,521289 +pos,POS-C000356,C1CCN(Cc2n[nH]c3c2COCC3)C(CN2CCOCC2)C1,train,8,0,1,197192 +pos,POS-C000357,C1CCN(c2nc(N3CCCCC3)nc(N3CCOCC3)n2)CC1,train,9,0,1,197335 +pos,POS-C000358,C1CCN2CC3C[C@@H](CN4CCCC[C@@H]34)[C@H]2C1,train,6,0,1,114682 +pos,POS-C000359,C1CCN2C[C@@H]3C[C@@H](CN4CCCC[C@@H]34)[C@H]2C1,train,16,0,1,114666 +pos,POS-C000360,C1CN(c2nc(N3CCOCC3)nc(N3CCOCC3)n2)CCN1,train,5,0,1,515240 +pos,POS-C000362,C1COC(NC(C2CC2)C2CC2)=N1,train,10,0,1,5161 +pos,POS-C000363,C1Cc2[nH]nc(-c3nn[nH]n3)c2C1,train,5,0,1,433990 +pos,POS-C000364,C=C(/C=C/C(CCC(=O)O)C(C)C)CCC(C)=O,train,5,0,1,114122 +pos,POS-C000365,C=C(C(=O)O)C1CCC(C)C2CCC(=O)OC2(C)C1,train,5,0,1,111828 +pos,POS-C000367,C=C(C(=O)O)[C@@H]1CC[C@H](C)[C@@H]2CC(=O)C(C)=C2C1,train,8,0,1,459779 +pos,POS-C000368,C=C(C(=O)OC)[C@]12O[C@@](C)(CC[C@@]3(O)/C(=C\C)C(=O)O[C@]3(C)C[C@@H]1OC(=O)C(CO)CN1CCCC1C(=O)O)CC2=O,train,4,0,1,553588 +pos,POS-C000370,C=C(C)/C=C/C/C(C)=C/COc1c2ccoc2cc2oc(=O)ccc12,train,8,0,1,309755 +pos,POS-C000371,C=C(C)C(=O)Cc1c(OC)ccc2ccc(=O)oc12,train,8,0,1,88787 +pos,POS-C000373,C=C(C)C(=O)Nc1cccc(-c2ncnc3[nH]cc(C(=O)OCC)c23)c1,train,8,0,1,247247 +pos,POS-C000377,C=C(C)C(O)CCC(C)(O)C1(O)CCC2(C)C1C(OC(C)=O)CC1C3(C)CCC(OC(=O)CC(=O)O)C(C)(C)C3CCC12C,train,5,0,1,415643 +pos,POS-C000378,C=C(C)C(O)CCC(C)(O)C1CCC2(C)C1C(OC1OC(COC(C)=O)C(O)C1O)CC1C(C)(CCC(=O)O)C(C(=C)C)CCC12C,train,8,0,1,555703 +pos,POS-C000379,C=C(C)C(O)COc1c2ccoc2c(OC)c2oc(=O)ccc12,train,5,0,1,467256 +pos,POS-C000380,C=C(C)C(O)Cc1c(O)cc(O)c2c(=O)c(CC=C(C)C)c(-c3ccc(O)cc3O)oc12,train,8,0,1,377963 +pos,POS-C000381,C=C(C)C(O)Cc1c(OC)ccc2ccc(=O)oc12,train,5,0,1,94713 +pos,POS-C000382,C=C(C)C1CCC(C)C12CC(O)C1(C)OC1C2OC(=O)C(N)CCC(=O)O,train,5,0,1,301788 +pos,POS-C000384,C=C(C)C1OC1c1c(OC)ccc2ccc(=O)oc12,train,5,0,1,88777 +pos,POS-C000385,C=C(C)CCNC(=O)C1CC(c2ccccc2)=NO1,train,5,0,1,99055 +pos,POS-C000386,C=C(C)CNc1ccc(C(C)C(=O)O)cc1,train,5,0,1,452253 +pos,POS-C000387,C=C(C)COCCNC(=O)CCc1c[nH]c2ccccc12,train,5,0,1,186509 +pos,POS-C000388,C=C(C)COc1ccc(-c2nc(N)ncc2Oc2ccccc2OCC)c(O)c1,train,8,0,1,336387 +pos,POS-C000390,C=C(C)Cc1c(C)nn(CCC(=O)N[C@H](CO)C(C)C)c1C,train,8,0,1,197423 +pos,POS-C000393,C=C(C)[C@@H]1CCC2=CC(=O)C[C@@H](C)[C@]2(C)C1,train,8,0,1,111566 +pos,POS-C000394,C=C(C)[C@@H]1CC[C@](C)(O)[C@@H]([N+]2([O-])CCOCC2)C1,train,8,0,1,79689 +pos,POS-C000395,C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12,train,5,0,1,420205 +pos,POS-C000396,C=C(C)[C@@H]1CC[C@]2(C(=O)OCC(N)(CO)CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12,train,8,0,1,416809 +pos,POS-C000397,C=C(C)[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12,train,8,0,1,500474 +pos,POS-C000399,C=C(C)[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12,train,8,0,1,500722 +pos,POS-C000400,C=C(C)[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)[C@H](C[C@@H](O)[C@@H]4[C@@]5(C)[C@@H](CC(=O)O)OC(C)(C)[C@@H]5CC[C@]43C)[C@@H]12,train,8,0,1,423945 +pos,POS-C000401,C=C(C)[C@@H]1Cc2c(ccc3c2O[C@H]2COc4cc(OC)c(OC)cc4[C@@]2(O)C3=O)O1,train,5,0,1,351745 +pos,POS-C000402,C=C(C)[C@H](C)c1cc(/C=C/C(=O)c2ccc(O)cc2)c(OC)cc1O,train,8,0,1,487175 +pos,POS-C000405,C=C(C)[C@H](CC=C(C)C)Cc1c(O)cc(OC)c2c1O[C@H](c1ccc(O)cc1O)[C@@H](O)C2=O,train,7,0,1,387659 +pos,POS-C000406,C=C(C)[C@H](CC=C(C)C)Cc1c(O)cc(OC)c2c1O[C@H](c1ccc(O)cc1OC)CC2=O,train,8,0,1,394976 +pos,POS-C000407,C=C(C)[C@H]1Cc2c(ccc3c2O[C@@H]2C(O)Oc4cc(OC)c(OC)cc4[C@@H]2C3=O)O1,train,5,0,1,351740 +pos,POS-C000409,C=C(C)[C@H]1O[C@H]2CC[C@@]3(C)[C@@](O)(CC[C@H]4[C@@H]5OC(C)(C)[C@H]6C[C@@H]7C(=C)Cc8c(Cl)cc9[nH]c(c5c9c8[C@@]76O)[C@@]43C)[C@]23O[C@@H]3[C@H]1O,train,8,0,1,417259 +pos,POS-C000412,C=C(CCC1=C(C)[C@H]2[C@H](CC3[C@@H]4CC=C5C[C@@H](O)C[C@@H](O)[C@]5(C)C4[C@H](O)C[C@@]32C)O1)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,train,8,0,1,413462 +pos,POS-C000413,C=C(CCO)C(=O)OCC1OCC(OC(=O)C(=C)CCO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(O)C1O,train,8,0,1,346835 +pos,POS-C000414,C=C(CCO)C(=O)OCC1OCC(OC(=O)C(=C)CCO[C@@H]2O[C@H](COC(=O)C(=C)CCO)[C@@H](O)[C@H](O)[C@H]2O)C(O)C1O,train,5,0,1,396528 +pos,POS-C000415,C=C(CCO)C(=O)OCC1OCC(OC(=O)C(=C)CCO[C@@H]2O[C@H](COC(=O)C(=C)CCO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)C(O)C1O,train,5,0,1,413478 +pos,POS-C000417,C=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)[C@@H](C)[C@@H]1CC3)C(C)C(=O)O,train,5,0,1,404284 +pos,POS-C000418,C=C(COC(=O)C(O)C(O)CO)C12OC1C1(C)C(=CC2=O)C(O)C(O)CC1C,train,5,0,1,480907 +pos,POS-C000419,C=C(C[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C)C(C)C,train,10,0,1,401252 +pos,POS-C000421,C=C(Oc1cc(C(=O)OCC2OC(n3ccc(=O)[nH]c3=O)C(OC(C)=O)C2OC(=O)c2c(C)cc(O)cc2OC)ccc1O)C(=O)O,train,5,0,1,405514 +pos,POS-C000424,C=C1C(=O)C23C(O)C1CCC2C12COC3(O)C(O)C1C(C)(C)CCC2OC(C)=O,train,5,0,1,345638 +pos,POS-C000425,C=C1C(=O)OC2C=C(C)C3=CC(=O)C(C)(CC(OC(=O)/C(C)=C/COC(C)=O)C12)O3,train,8,0,1,338856 +pos,POS-C000426,C=C1C(=O)OC2CC(C)=C(C(C)CCCO)C(O)C12,train,5,0,1,111800 +pos,POS-C000428,C=C1C(=O)OC2CC(COC(=O)C(C)C)=C(C(C)CCCOC(C)=O)[C@@H](OC(C)=O)C12,train,5,0,1,548187 +pos,POS-C000430,C=C1C(=O)O[C@@H]2CC(C)=C([C@@H](C)CCCOC(C)=O)[C@@H](O)[C@H]12,train,8,0,1,193971 +pos,POS-C000431,C=C1C(=O)O[C@@H]2C[C@H](C)C3=CC(=O)[C@H](O)[C@@]3(C)C[C@H]12,train,8,0,1,101631 +pos,POS-C000432,C=C1C(=O)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3,train,5,0,1,459848 +pos,POS-C000433,C=C1C(=O)O[C@@H]2[C@H]1CC(=O)[C@H](C)[C@@](O)(C(=O)/C=C/C)[C@H]2OC(=O)C(C)CC,train,8,0,1,297494 +pos,POS-C000434,C=C1C(=O)O[C@@H]2[C@H]1CCC(C)=C1CCC(=O)O[C@]12C,train,5,0,1,101644 +pos,POS-C000435,C=C1C(=O)O[C@@]23[C@H]1CC[C@@H](C)[C@@H]2CC[C@@]1(C)O[C@@H]31,train,5,0,1,459756 +pos,POS-C000436,C=C1C(=O)O[C@H]2C1[C@H](OC(=O)/C(=C/CO)COC(=O)/C(C)=C/CO)CC(=C)[C@@H]1CC(=O)[C@@H](C)[C@@H]12,train,5,0,1,380506 +pos,POS-C000437,C=C1C(=O)O[C@H]2C=C(C)[C@@H](OC(C)=O)C/C=C(\C)C[C@@H](OC(=O)/C(=C/C)COC(=O)/C(=C/C)CO)[C@@H]12,train,5,0,1,395514 +pos,POS-C000439,C=C1C(=O)[C@]23C[C@H]1C[C@@H](O)[C@H]2[C@@]12CO[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2OC3=O,train,5,0,1,297420 +pos,POS-C000440,C=C1C(O)CC2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3OC(=O)/C=C/c3ccc(O)cc3)C12,train,5,0,1,379254 +pos,POS-C000441,C=C1C(OC2OC(CO)C(O)C(O)C2O)CC2C(C)(C)C(O)CCC2(C)C1CC/C(C)=C\COC(=O)CC(=O)O,train,5,0,1,497919 +pos,POS-C000443,C=C1C2(C)CC3C(C)(O)C4=CC(=O)OC(C)(C)C4=CCC3(C)C13C(=O)OC(C)C3(O)C2=O,train,5,0,1,380491 +pos,POS-C000444,C=C1C2(C)CC3C4(C)OC(C5OC56C4=CC(=O)OC6(C)C)C3(C)C13C(=O)OC(C)C3(O)C2=O,train,5,0,1,550600 +pos,POS-C000445,C=C1C2=C(C(=O)N1OC)[C@H](O)[C@](C)(O)[C@H](CCCCC)O2,train,5,0,1,113352 +pos,POS-C000447,C=C1C2CCC3(C4C[C@H]5C6(CCC[C@@]5(C)CN(CC)C46)[C@H]3[C@H]2O)[C@@H]1O,train,7,0,1,346549 +pos,POS-C000448,C=C1CC(C)(C(=O)Nc2ccc3cc(Br)cnc3n2)C1,train,8,0,1,86529 +pos,POS-C000451,C=C1CCC(OC(C)=O)C2(C)CC3OC(=O)C(C)=C3CC12,train,8,0,1,189277 +pos,POS-C000452,C=C1CCC2(OC1)OC1CC3C4CC=C5CC(O)CC(O[C@@H]6OC[C@H](OC(=O)C(O)C(C)CC)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C5(C)C4CCC3(C)C1C2C,train,8,0,1,422192 +pos,POS-C000453,C=C1CCC2C(C)(C)CC(=O)CC2(C)C1CCC(C)CCOC(C)=O,train,8,0,1,491384 +pos,POS-C000456,C=C1CCN([C@H](C)[C@](O)(Cn2cncn2)c2ccc(F)cc2F)CC1,train,13,0,1,223632 +pos,POS-C000457,C=C1CC[C@@H]2C(C)(C)[C@@H](O)CC[C@@]2(C)[C@H]1COc1ccc2ccc(=O)oc2c1,train,8,0,1,370740 +pos,POS-C000458,C=C1CC[C@@H]2C(C)(C)[C@H](O)CC[C@@]2(C)[C@@H]1COc1ccc2ccc(=O)oc2c1,train,5,0,1,370730 +pos,POS-C000459,C=C1CC[C@@H]2[C@@](C)(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)CC[C@@]2(C)[C@@H]1CC/C(C)=C/CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,train,8,0,1,554554 +pos,POS-C000460,C=C1CC[C@@]2(OC1)O[C@H]1CC3[C@@H]4CC=C5C[C@@H](O)C[C@@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@]5(C)C4CC[C@]3(C)[C@H]1[C@@H]2C,train,5,0,1,418411 +pos,POS-C000462,C=C1CC[C@H]2[C@H](CN)[C@@H]([C@@]3(C)CC[C@H](O)C[C@@H]3CO)CC[C@]12C,train,8,0,1,302253 +pos,POS-C000463,C=C1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,train,4,0,1,426530 +pos,POS-C000464,C=C1COC(c2c(OC)ccc3ccc(=O)oc23)C1OC(=O)CC(C)C,train,5,0,1,288414 +pos,POS-C000465,C=C1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)C=CC(=O)C=C12,train,8,0,1,293956 +pos,POS-C000466,C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]2CC[C@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3,train,5,0,1,418521 +pos,POS-C000467,C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]2CC[C@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C3,train,5,0,1,418481 +pos,POS-C000468,C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]2CC[C@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3,train,5,0,1,418516 +pos,POS-C000470,C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]2CC[C@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3,train,8,0,1,556791 +pos,POS-C000471,C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H]2CC[C@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3,train,8,0,1,426302 +pos,POS-C000472,C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]2CC[C@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3,train,4,0,1,426312 +pos,POS-C000473,C=C1Cc2c(Cl)cc3[nH]c4c5c3c2[C@@]2(O)[C@@H]1C[C@@H]2C(C)(C)O[C@H]5C1CC[C@@]2(O)[C@@]35O[C@@H]3[C@H]3OC(C)(C)[C@H]3O[C@H]5CC[C@]2(C)[C@@]41C,train,5,0,1,417254 +pos,POS-C000474,C=C1NC(=O)C(C(C)O)NC(=O)C(C(C)C)NC(=O)C(C)C(O)C(C)C(CCCCCCCCC)OC1=O,train,8,0,1,401482 +pos,POS-C000478,C=C1[C@@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)C[C@]13O[C@H]1CC(=O)C(C)(C)[C@H](CC(=O)OC)[C@]12C,train,5,0,1,395491 +pos,POS-C000481,C=C1[C@H]2C[C@@]3([C@@H]1O)[C@@H](CC2=O)[C@]12[C@@H]4C[C@H]3[C@H]1N(CC)C[C@]4(C)CC[C@@H]2O,train,8,0,1,346044 +pos,POS-C000482,C=C1c2c(Cl)ccc(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12,train,21,0,1,332412 +pos,POS-C000484,C=C=CC(=O)c1ccccc1C#Cc1ccc(OC)cc1,train,5,0,1,532530 +pos,POS-C000485,C=CC(=O)N(C)CCOc1c(N)ncnc1-c1cc(F)cc(NC(=O)c2ccc(C3CC3)cc2F)c1C,train,8,0,1,391925 +pos,POS-C000486,C=CC(=O)N1CCC(C2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1,train,7,0,1,392799 +pos,POS-C000487,C=CC(=O)N1CCC(Oc2cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc2OC)CC1,train,8,0,1,349561 +pos,POS-C000488,C=CC(=O)N1CCC([C@@H]2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1,train,13,0,1,392807 +pos,POS-C000489,C=CC(=O)N1CCC(c2ccc(C(N)=O)c(-c3ccc(Oc4ccccc4)cc3)n2)CC1,train,13,0,1,384579 +pos,POS-C000490,C=CC(=O)N1CCCC(NC(=O)OC(C)(C)C)C1,train,5,0,1,52793 +pos,POS-C000492,C=CC(=O)N1CCC[C@@H](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)nccc32)C1,train,8,0,1,384744 +pos,POS-C000493,C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c(C(N)=O)c2N)C1,train,8,0,1,366625 +pos,POS-C000495,C=CC(=O)N1CCC[C@@H](n2nc(-c3cccc(C(=O)Nc4ccc(C(C)C)c(C)c4)c3)c3c(N)ncnc32)C1,train,6,0,1,406131 +pos,POS-C000498,C=CC(=O)N1CCN(C(=O)CNc2cc(I)c(Cl)cc2O)CC1,train,5,0,1,95050 +pos,POS-C000500,C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1,train,17,0,1,553726 +pos,POS-C000504,C=CC(=O)N1CC[C@H](n2nc(C#Cc3cc(OC)cc(OC)c3)c3c(N)ncnc32)C1,train,13,0,1,334775 +pos,POS-C000506,C=CC(=O)N1C[C@H](Nc2ncnc3[nH]ccc23)CC[C@@H]1C,train,8,0,1,103678 +pos,POS-C000507,C=CC(=O)N[C@H]1C=C(C)c2c(-c3cnc4ccccc4c3)c3c(N)ncnc3n2C1,train,8,0,1,349445 +pos,POS-C000508,C=CC(=O)N[C@H]1CCOC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1,train,8,0,1,365114 +pos,POS-C000509,C=CC(=O)Nc1cc(-n2c(=O)ccc3cnc4ccc(-c5ccc(NS(C)(=O)=O)cc5)cc4c32)ccc1C,train,5,0,1,401728 +pos,POS-C000510,C=CC(=O)Nc1cc(C)ccc1Nc1nc(Nc2cc(OC)ncc2C)ncc1C(F)(F)F,train,8,0,1,332605 +pos,POS-C000511,C=CC(=O)Nc1cc(NC(=O)c2cnn(-c3ccccc3F)c2)ccc1F,train,5,0,1,239248 +pos,POS-C000513,C=CC(=O)Nc1cc(Nc2ncc(C(=O)OC(C)C)c(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C,train,18,0,1,410926 +pos,POS-C000516,C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C,train,44,0,1,553096 +pos,POS-C000517,C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCNC,train,8,0,1,394359 +pos,POS-C000518,C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C4CC4)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C,train,35,0,2,406434 +pos,POS-C000519,C=CC(=O)Nc1cc(Nc2nccc(-n3cc(CN(C)C)c(-c4ccccc4)n3)n2)c(OC)cc1N1CCOCC1,train,12,0,1,406334 +pos,POS-C000520,C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1C#CC(C)(C)N1CCN(C)CC1,train,10,0,1,392179 +pos,POS-C000521,C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1,train,10,0,1,366115 +pos,POS-C000522,C=CC(=O)Nc1cc2c(Nc3ccc(OCc4ccccn4)c(Cl)c3)ncnc2cc1OCCN1CCOCC1,train,5,0,1,402292 +pos,POS-C000523,C=CC(=O)Nc1ccc(C(=O)Nc2n[nH]c3c2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)C3(C)C)cc1,train,24,0,1,399666 +pos,POS-C000526,C=CC(=O)Nc1ccc2[nH]c(=O)n(C3CCN(Cc4ccc(-c5nc6cc[nH]c(=O)c6cc5-c5ccccc5)cc4)CC3)c2c1,train,5,0,1,555423 +pos,POS-C000527,C=CC(=O)Nc1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1,train,5,0,1,361727 +pos,POS-C000529,C=CC(=O)Nc1cccc(-c2c[nH]cc2CN(C)CCN)c1,train,8,0,1,187559 +pos,POS-C000530,C=CC(=O)Nc1cccc(-c2cccc3cnc(Nc4ccc(N5CCN(CCO)CC5)c(F)c4F)nc23)c1,train,4,0,1,402222 +pos,POS-C000531,C=CC(=O)Nc1cccc(-n2c(=O)cc(C)c3cnc(Nc4ccc(OCCN(C)C)cc4OC)nc32)c1,train,5,0,1,398872 +pos,POS-C000532,C=CC(=O)Nc1cccc(C)c1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1,train,8,0,1,383569 +pos,POS-C000533,C=CC(=O)Nc1cccc(CNc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc2Cl)c1,train,4,0,1,387115 +pos,POS-C000534,C=CC(=O)Nc1cccc(Nc2cc(N3CCCC[C@H]3CCO)nc3c(CC)cnn23)c1,train,4,0,1,370429 +pos,POS-C000536,C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(NC4CN(CCF)C4)cc3OC)ncc2C(F)(F)F)c1,train,18,0,1,385692 +pos,POS-C000537,C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCOC)cc3)ncc2F)c1,train,7,0,1,333852 +pos,POS-C000538,C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(Oc4ccnc(C(=O)NC)c4)cc3)ncc2F)c1,train,5,0,1,383608 +pos,POS-C000539,C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)c(F)c3)nc3[nH]ccc23)c1,train,8,0,1,385029 +pos,POS-C000540,C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3ccoc23)c1,train,3,0,1,495720 +pos,POS-C000543,C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc2Cl)c1,train,5,0,1,377989 +pos,POS-C000544,C=CC(C)(C)C1(CC2NC(=O)C3CCCN3C2=O)C(=O)Nc2cc3c(cc21)C=CC(C)(C)O3,train,8,0,1,387910 +pos,POS-C000545,C=CC(C)(C)C12C=C(O)C(=O)N3/C(=C\c4cnc[nH]4)C(=O)NC31N(OC)c1ccccc12,train,8,0,1,352830 +pos,POS-C000546,C=CC(C)(C)C12C=C(OC)C(=O)N3C(C(C)C)C(=O)NC31N(OC)c1ccccc12,train,8,0,1,358825 +pos,POS-C000547,C=CC(C)(C)C12CC3C(=O)N4C(CC5(C(C)(C)C=C)c6ccccc6NC45)C(=O)N3C1Nc1ccccc12,train,8,0,1,554393 +pos,POS-C000548,C=CC(C)(C)C12CC3C(=O)NC(Cc4cnc[nH]4)C(=O)N3C1Nc1ccccc12,train,8,0,1,340000 +pos,POS-C000550,C=CC(C)(C)[C@@]12C[C@H]3C(=O)N/C(=C\c4cnc[nH]4)C(=O)N3[C@@H]1Nc1ccccc12,train,8,0,1,336564 +pos,POS-C000552,C=CC(C)(C)c1[nH]c2cc3c(cc2c1CC1NC(=O)C2=CCCN2C1=O)C=CC(C)(C)O3,train,5,0,1,386800 +pos,POS-C000553,C=CC(C)(C)c1[nH]c2cc3c(cc2c1CC1NC(=O)C2CCCN2C1=O)C=CC(C)(C)O3,train,5,0,1,387894 +pos,POS-C000554,C=CC(C)(C)c1[nH]c2cccc3c2c1C[C@@H]1[C@@H]3[C@@H](OC(C)=O)[C@H](C)CN1C,train,5,0,1,359201 +pos,POS-C000555,C=CC(C)(C)c1[nH]c2ccccc2c1/C=C1\NC(=O)[C@H](C)NC1=O,train,5,0,1,255855 +pos,POS-C000556,C=CC(C)(C)c1[nH]c2ccccc2c1C[C@@H]1NC(=O)[C@H](C)NC1=O,train,5,0,1,480338 +pos,POS-C000557,C=CC(C)(C)c1[nH]c2ccccc2c1C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O,train,5,0,1,552131 +pos,POS-C000559,C=CC(C)(C)c1c(OC)oc2cccc(C)c2c1=O,train,9,0,1,136243 +pos,POS-C000560,C=CC(C)(C)c1c2c(c(O)c3ccc(=O)oc13)C=CC(C)(C)O2,train,8,0,1,254547 +pos,POS-C000561,C=CC(C)(C)c1c2ccoc2c(OC)c2oc(=O)ccc12,train,8,0,1,165823 +pos,POS-C000562,C=CC(C)(C)c1c2occc2c(OC)c2ccc(=O)oc12,train,8,0,1,165839 +pos,POS-C000563,C=CC(C)(C)c1cc(/C=C/C(=O)c2ccc(O)cc2)c(OC)cc1O,train,8,0,1,487197 +pos,POS-C000564,C=CC(C)(C)c1cc(/C=C/C(=O)c2ccc(OC)cc2)c(O)cc1O,train,8,0,1,487138 +pos,POS-C000565,C=CC(C)(C)c1cc(C2COc3cc(O)c(CC=C(C)C)c(O)c3C2=O)c(OC)cc1O,train,8,0,1,387601 +pos,POS-C000566,C=CC(C)(C)c1cc(C2COc3cc4c(c(O)c3C2=O)C=CC(C)(C)O4)c(OC)cc1O,train,8,0,1,386643 +pos,POS-C000567,C=CC(C)(C)c1cc2c(O)c3c(c(C(C)(C)C=C)c2oc1=O)OC(C)(C)C=C3,train,5,0,1,369219 +pos,POS-C000568,C=CC(C)(C)c1cc2cc(CC(O)C(C)(C)O)c(OC)cc2oc1=O,train,5,0,1,297316 +pos,POS-C000569,C=CC(C)(C)c1cc2cc(OC)c(OC)cc2oc1=O,train,8,0,1,462842 +pos,POS-C000570,C=CC(C)(C)c1cc2cc3c(cc2oc1=O)OC(C(C)(C)OC(C)=O)C3,train,8,0,1,319100 +pos,POS-C000571,C=CC(C)(C)c1cc2cc3c(cc2oc1=O)O[C@H](C(C)(C)O)C3,train,5,0,1,480083 +pos,POS-C000572,C=CC(C)(CC)C(=O)N1CCC(c2nc(C(=O)OCC)n[nH]2)CC1,train,8,0,1,195945 +pos,POS-C000573,C=CC(C)(CC/C=C(\C)C(=O)OC)OC1OC(COC(=O)CC(C)(O)CC(=O)O)C(O)C(O)C1O,train,5,0,1,493403 +pos,POS-C000574,C=CC(C)(O)CC/C=C(\C)C(=O)O[C@@H]1[C@@H](O)[C@H](OC(C)(C=C)CC/C=C(\C)C(=O)O)O[C@H](CO)[C@H]1OC(=O)/C(C)=C/CCC(C)(O)C=C,train,5,0,1,416279 +pos,POS-C000575,C=CC(C)(O)CC/C=C(\C)C(=O)O[C@@H]1[C@@H](O)[C@H](OC(C)(C=C)CC/C=C(\C)C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@H]1OC(=O)/C(C)=C/CCC(C)(O)C=C,train,5,0,1,499717 +pos,POS-C000576,C=CC(C)(O)CC/C=C(\C)CC/C=C(\C)COC1OC(C)C(OC2OC(C)C(OC3OC(C)C(OC4OC(C)C(OC(C)=O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C1O,train,5,0,1,420389 +pos,POS-C000577,C=CC(CO)C(CCO)CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,train,5,0,1,115299 +pos,POS-C000579,C=CC1(C)C=C2C(=O)OC(=O)C3=C(CCCC3(C)C)C2(O)CC1,train,8,0,1,266241 +pos,POS-C000581,C=CC1(C)CC(O)C(C(=C)C(=O)OC)C(O)C1C(=C)CO,train,8,0,1,153268 +pos,POS-C000584,C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\O)c3csc(N)n3)[C@H]2SC1,train,16,0,1,59808 +pos,POS-C000585,C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OCC(=O)O)c3csc(N)n3)[C@H]2SC1,train,15,0,1,124843 +pos,POS-C000586,C=CC1=C(C)C2=NC1=CC1=NC(=CC3=C(C)C(=C(O)O)C(=N3)C(CC(=O)N[C@@H](CC(=O)O)C(=O)O)=C3NC(=C2)[C@@H](C)[C@@H]3CCC(=O)O)C(CC)=C1C,train,13,0,1,417790 +pos,POS-C000588,C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OC)C1CC(=O)OCC1C(C)C(O)CC1C(CO)COC(=O)CC1C(C(=O)O)=COC(OC2OC(CO)C(O)C(O)C2O)/C1=C\C,train,5,0,1,421773 +pos,POS-C000589,C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OC)C1CC=O,train,5,0,1,193792 +pos,POS-C000592,C=CCC(C)(NC(=O)c1cc2occ(C(=O)O)c2[nH]1)C(F)F,train,5,0,1,60703 +pos,POS-C000593,C=CCC(C)NC(=O)C1CCN(S(=O)(=O)c2ccc(C(=O)O)cc2)CC1,train,8,0,1,231456 +pos,POS-C000596,C=CCC12C=C(OC)C(=O)C(OC)(OC)[C@H]1[C@H]1C(/C=C/C)=C[C@]2(OC)C(=O)C1(OC)OC,train,8,0,1,371685 +pos,POS-C000598,C=CCC1=CC2(OC)C(=O)C(OC)(OC)C1C1C(OC)(OC)C(=O)C(OC)=CC12CC=C,train,5,0,1,371675 +pos,POS-C000599,C=CCC1=C[C@]2(OC)C(=CC1=O)O[C@H](c1ccc(OC)c(OC)c1)[C@H]2C,train,8,0,1,319121 +pos,POS-C000600,C=CCC1OC(=O)CCNC(=O)C(C)N(C)C(=O)C(C(C)C)N(C)C(=O)C(C(C)CC)NC(=O)C2CCCN2C1=O,train,8,0,1,404646 +pos,POS-C000601,C=CCCC(=O)Nc1nc(-c2ccc(NS(C)(=O)=O)cc2)cs1,train,5,0,1,458326 +pos,POS-C000607,C=CCN(/C=C1/C(=O)O[C@H](COC)[C@@]2(C)C1=C(O)C(=O)C1=C2[C@H](OC(C)=O)C[C@]2(C)C(=O)CC[C@@H]12)CC=C,train,5,0,1,553495 +pos,POS-C000608,C=CCN(C(=O)CC1C=CS(=O)(=O)C1)C1CCc2ccccc21,train,5,0,1,222757 +pos,POS-C000609,C=CCN(C(=O)c1c(C)nn(C)c1C)C1CCS(=O)(=O)C1,train,8,0,1,76856 +pos,POS-C000610,C=CCN(C(=O)c1csc(-c2cnc[nH]2)n1)C1CC1,train,8,0,1,42495 +pos,POS-C000611,C=CCN(C)CCCCCCOc1ccc(C(=O)c2ccc(Br)cc2)c(F)c1,train,8,0,1,356594 +pos,POS-C000614,C=CCN(CC(=O)O)S(=O)(=O)c1cncc(OC)c1,train,5,0,1,15950 +pos,POS-C000616,C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3F)C(=O)N(Cc3cccc(N4CC(N5CCN(CC)CC5)C4)n3)C[C@@H]2N1C(=O)NCc1ccccc1,train,8,0,1,418887 +pos,POS-C000618,C=CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)cc(OC)c1OC,train,8,0,1,526583 +pos,POS-C000619,C=CCN1CCCC1CNC(=O)c1cc2[nH]nnc2cc1OC,train,8,0,1,146506 +pos,POS-C000620,C=CCN1CCCC1CNC(=O)c1cc2n[nH]nc2cc1OC,train,8,0,1,146490 +pos,POS-C000622,C=CCN1CCc2c(cc(O)c(O)c2Cl)C(c2ccccc2)C1,train,7,0,1,251417 +pos,POS-C000624,C=CCN1C[C@H](C(=O)N(CCCN(C)C)C(=O)NCC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21,train,13,0,1,389455 +pos,POS-C000626,C=CCNC(=O)CN1CCc2ccnc(N(C)C)c2C1,train,8,0,1,110883 +pos,POS-C000628,C=CCNC(=O)N1CCN(S(=O)(=O)c2c[nH]c3ncccc23)CC1,train,5,0,1,104174 +pos,POS-C000629,C=CCNC(=O)c1cnn2c(C(F)(F)F)cc(-c3ccccc3)nc12,train,8,0,1,157782 +pos,POS-C000630,C=CCNc1n[nH]c(-c2cccc(S(=O)(=O)N3CCCC3)c2)n1,train,8,0,1,514253 +pos,POS-C000631,C=CCNc1nc(NCC=C)nc(N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)n1,train,16,0,1,386726 +pos,POS-C000634,C=CCOC(Cn1ccnc1)c1ccc(Cl)cc1Cl,train,8,0,1,60230 +pos,POS-C000635,C=CCOCC(O)Cn1c(NCC(C)O)nc2c1c(=O)[nH]c(=O)n2C,train,8,0,1,460319 +pos,POS-C000636,C=CCOc1cc(OC)ccc1C(=O)NC(C)c1nc(Cc2ccccc2)no1,train,8,0,1,336272 +pos,POS-C000638,C=CCSC[C@H](N)C(=O)O,train,5,0,1,428657 +pos,POS-C000639,C=CCSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O,train,5,0,1,448476 +pos,POS-C000640,C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,train,8,0,1,556479 +pos,POS-C000641,C=CC[C@@]1(C(=O)O)CCCN1C(=O)OC(C)(C)C,train,5,0,1,52632 +pos,POS-C000642,C=CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21C,train,8,0,1,322478 +pos,POS-C000644,C=CC[S+]([O-])C[C@H](N)C(=O)O,train,5,0,1,428716 +pos,POS-C000645,C=CCc1cc(C(=O)NCCCC(=O)NC)cc(OC)c1OC,train,8,0,1,192906 +pos,POS-C000648,C=CCc1ccc(OC(C)Cc2cc(OC)c(OC)c(OC)c2)c(OC)c1,train,5,0,1,343870 +pos,POS-C000649,C=CCc1cccc(/C=N/NC(=O)CN2CCN(Cc3ccccc3)CC2)c1O,train,8,0,1,357858 +pos,POS-C000650,C=CCc1cccc(CNc2nc3ccccc3n2CCC)c1O,train,8,0,1,289252 +pos,POS-C000651,C=CCc1ccccc1OCC(O)CN1C(C)CCCC1C,train,7,0,1,272177 +pos,POS-C000652,C=CCc1ccccc1OCC(O)CN1CC(C)OC(C)C1,train,8,0,1,236494 +pos,POS-C000653,C=CCc1ccccc1OCC(O)CNC(C)C,train,13,0,1,113152 +pos,POS-C000654,C=CCn1c(=O)c2ccccc2n2c(SCC(=O)O)nnc12,train,8,0,1,58246 +pos,POS-C000655,C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1,train,5,0,1,497003 +pos,POS-C000657,C=CCn1c(CS(C)(=O)=O)nnc1N1CCC(C(C)(C)C)C1,train,8,0,1,515291 +pos,POS-C000659,C=CCn1cc(C(=O)O)nn1,train,5,0,1,430165 +pos,POS-C000661,C=CS(=O)(=O)Nc1ccccc1-c1ccc(C(=O)N2CCC(O)(Cn3cnc4c(cnn4C)c3=O)CC2)cc1,train,5,0,1,496893 +pos,POS-C000666,C=C[C@@H]1OCC[C@H]1NC(=O)Nc1nc2ccc3scnc3c2s1,train,8,0,1,88416 +pos,POS-C000668,C=C[C@@]12CN(C)C3CC14C(=Nc1ccccc14)[C@H]1C[C@@H]2C3CO1,train,6,0,1,286766 +pos,POS-C000669,C=C[C@@]12CN(C)[C@H]3C[C@@]14C(=Nc1ccccc14)[C@H]1C[C@@H]2[C@@H]3CO1,train,4,0,1,286726 +pos,POS-C000672,C=C[C@H]1CN2CC[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC,train,5,0,1,545770 +pos,POS-C000673,C=C[C@H]1CN2CC[C@H]1C[C@@H]2C(O)c1ccnc2ccc(OC)cc12,train,7,0,1,292315 +pos,POS-C000674,C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12,train,29,0,1,292235 +pos,POS-C000675,C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccccc12,train,10,0,1,258747 +pos,POS-C000676,C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12,train,29,0,1,292243 +pos,POS-C000677,C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccccc12,train,8,0,1,258739 +pos,POS-C000678,C=C[C@H]1CN2CC[C@]3(C(=O)Nc4ccccc43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC,train,8,0,1,545757 +pos,POS-C000679,C=C[C@H]1CN2CCc3c([nH]c4ccccc34)[C@H]2C[C@@H]1/C(=C\OC)C(=O)OC,train,8,0,1,340875 +pos,POS-C000680,C=C[C@H]1CNCC[C@H]1CCC(=O)c1ccnc2ccc(OC)cc12,train,8,0,1,292261 +pos,POS-C000681,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1C/C=C(/C=O)[C@@H]1C(C(=O)OC)=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1C=C,train,5,0,1,414424 +pos,POS-C000682,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC=O,train,5,0,1,193787 +pos,POS-C000683,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CCO,train,5,0,1,196218 +pos,POS-C000687,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]21,train,8,0,1,495988 +pos,POS-C000689,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)OCC[C@H]21,train,10,0,1,520823 +pos,POS-C000690,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)c2c(O)cc(O)cc2-c2cccc(O)c2)OC=C2C(=O)OCC[C@H]21,train,5,0,1,553427 +pos,POS-C000692,C=C[C@](C)(CC[C@@]1(C)[C@H](C)C[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@@]2(C)C(C)=CCC[C@H]12)O[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O,train,5,0,1,425180 +pos,POS-C000694,C=C[C@]1(C)C[C@@H](OC(=O)CSC(C)(C)CNC(=O)[C@H](N)C(C)C)C2(C)[C@H](C)CCC3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O,train,8,0,1,410016 +pos,POS-C000695,C=C[C@]1(C)C[C@@H](OC(=O)CSC2C[C@H]3CC[C@@H](C2)N3C)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O,train,29,0,1,407433 +pos,POS-C000696,C=C[C@]1(C)C[C@@H](OC(=O)CSCCN(CC)CC)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O,train,8,0,1,553286 +pos,POS-C000697,C=C[C@]1(C)C[C@@H](OC(=O)CS[C@@H]2CC[C@@H](N)C[C@H]2O)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O,train,13,0,1,401279 +pos,POS-C000698,C=C[C@]12CN(C)[C@@H]3[C@H]4CO[C@H](C[C@H]41)[C@]1(C(=O)Nc4ccccc41)[C@@H]32,train,16,0,1,286836 +pos,POS-C000700,C=Cc1c(C)c2cc3nc(c(CC(=O)O)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4C(=O)O)[C@@H](CCC(=O)O)[C@@H]3C,train,8,0,1,555000 +pos,POS-C000702,C=Cc1cc(O)cc2nc(-c3ccc(O)c(F)c3)oc12,train,5,0,1,81199 +pos,POS-C000703,C=Cc1ccc(S(=O)(=O)N(CCC)CC(=O)NC)cc1,train,8,0,1,75368 +pos,POS-C000704,CC#C/C(=N\OC[C@H]1COCCN1)c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1,train,5,0,1,405482 +pos,POS-C000705,CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12,train,13,0,1,383930 +pos,POS-C000707,CC#CC(=O)N[C@H]1CCCN(c2c(F)cc(C(N)=O)c3[nH]c(C)c(C)c23)C1,train,8,0,1,289114 +pos,POS-C000708,CC#CC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1,train,6,0,1,198603 +pos,POS-C000710,CC#CCSc1nnc2c(=O)n(-c3ccc(F)cc3)ccn12,train,6,0,1,82685 +pos,POS-C000711,CC#CCn1c(Br)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C,train,10,0,2,537326 +pos,POS-C000713,CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc(CN3CCCc4cccc(OC)c43)s2)cc1,train,7,0,1,398626 +pos,POS-C000715,CC#Cc1cncc(-c2ccc3c(c2)[C@@]2(N=C(C)C(N)=N2)C2(CCC(OC)CC2)C3)c1,train,5,0,1,386307 +pos,POS-C000717,CC(/C=C(/CC(C)C(=O)O)C(=O)O)=C\C(C)CC(CO)CC(C)CC(C)C(C)O,train,8,0,1,361322 +pos,POS-C000718,CC(/C=C/C(=O)NO)=C\[C@@H](C)C(=O)c1ccc(N(C)C)cc1,train,5,0,1,186752 +pos,POS-C000719,CC(/C=C/C1(C)C(C)C=CC(=O)C1C)=C\Cc1c(O)c(Cl)c(C)c(C=O)c1O,train,5,0,1,356629 +pos,POS-C000720,CC(/C=C/C1=CC2=CC(=O)C(C)(O)C(O)C2=CO1)=C\C(C)CCO,train,5,0,1,266303 +pos,POS-C000722,CC(/C=C1\SC(=S)N(CCCC(=O)Nc2ccc(C(=O)O)c(O)c2)C1=O)=C\c1ccccc1,train,5,0,1,363781 +pos,POS-C000723,CC(/C=N/NC(=O)Cc1ccccc1)Cc1ccc(C(C)(C)C)cc1,train,5,0,1,343014 +pos,POS-C000724,CC(=C/C(=O)O)/C=C/[C@]1(O)[C@@]2(C)CO[C@]1(C)C[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C2,train,5,0,1,326870 +pos,POS-C000725,CC(=CC(=O)CC(C)C(=O)O)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3O,train,5,0,1,407077 +pos,POS-C000726,CC(=C\C(=O)O)/C=C(\C)CC(C)CCCCC(O)C(CO)C(=O)O,train,5,0,1,237944 +pos,POS-C000729,CC(=Cc1ccccc1)CN1CCN(C)C(c2nc(C3CC3)no2)C1,train,8,0,1,540158 +pos,POS-C000730,CC(=NC#N)N(C)Cc1ccc(Cl)nc1,train,5,0,1,1179 +pos,POS-C000731,CC(=NC1CC1)c1c(C)[nH]n(-c2nc3ccccc3s2)c1=O,train,8,0,1,128824 +pos,POS-C000733,CC(=NNC(=O)CCC(=O)NCc1ccccc1)c1ccco1,train,8,0,1,175858 +pos,POS-C000734,CC(=NNC(=O)CCC(=O)Nc1ccc(C)c(C)c1)c1ccco1,train,5,0,1,221296 +pos,POS-C000735,CC(=NNC(=O)Cc1cccs1)c1ccc2c(c1)CCCC2,train,8,0,1,218261 +pos,POS-C000736,CC(=NNC(=O)c1cccc(F)c1)c1ccc(-c2ccccc2)cc1,train,5,0,1,485644 +pos,POS-C000737,CC(=NNC(=O)c1cccnc1)c1ccccc1OCC(N)=O,train,5,0,1,128329 +pos,POS-C000738,CC(=O)/C=C/c1c[nH]c2ccccc12,train,5,0,1,22957 +pos,POS-C000739,CC(=O)/N=c1/n(C)c2ccccc2n1CC(=O)c1cccs1,train,8,0,1,124140 +pos,POS-C000740,CC(=O)C(=O)c1ccccc1,train,5,0,1,445869 +pos,POS-C000741,CC(=O)C(C)CCCCCC1C=CC(=O)O1,train,8,0,1,452826 +pos,POS-C000743,CC(=O)C(C)n1c(=O)c2c(nc3n(Cc4ccco4)c(C)cn23)n(C)c1=O,train,8,0,1,473985 +pos,POS-C000744,CC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N[C@@H]1c1ccc(C#N)nc1,train,5,0,1,274549 +pos,POS-C000745,CC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N[C@H]1c1ccc(C#N)nc1,train,5,0,1,274544 +pos,POS-C000747,CC(=O)C1=C(O)C(=O)N(C(C)c2ccccc2)C1c1ccccc1,train,5,0,1,280926 +pos,POS-C000748,CC(=O)C1=C(O)C(=O)N(C2CCCCC2)C1c1ccc(F)cc1,train,8,0,1,474336 +pos,POS-C000749,CC(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)C1c1ccc2c(c1)OCO2,train,5,0,1,292859 +pos,POS-C000750,CC(=O)C1=C(O)C(=O)N(CCCOC(C)C)C1c1ccccc1,train,5,0,1,229920 +pos,POS-C000751,CC(=O)C1=C(O)C(=O)N(CCN(C)C)C1c1ccc(Cl)cc1,train,5,0,1,518634 +pos,POS-C000752,CC(=O)C1=C(O)C(=O)N(CCN2CCOCC2)C1c1ccccc1,train,8,0,1,224834 +pos,POS-C000753,CC(=O)C1=C(O)C(=O)N(Cc2ccccc2)C1c1ccccc1,train,8,0,1,244238 +pos,POS-C000754,CC(=O)C1=C(O)C(=O)N(c2ccc(O)cc2)C1c1cccc(F)c1,train,5,0,1,200233 +pos,POS-C000755,CC(=O)C1=C(O)[C@@H]2[C@H]3c4c[nH]c5cccc(c45)C[C@H]3C(C)(C)N2C1=O,train,5,0,1,538365 +pos,POS-C000756,CC(=O)C1=CCC2C3CCC4CC(O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CCC4(C)C3CCC12C,train,5,0,1,419206 +pos,POS-C000759,CC(=O)C1C(c2ccc(Br)cc2)C2C(C)=NN=C2CC1(C)O,train,8,0,1,173747 +pos,POS-C000760,CC(=O)C1C(c2ccc(Cl)cc2)c2c(n[nH]c2C)CC1(C)O,train,8,0,1,173999 +pos,POS-C000761,CC(=O)C1CCC(=O)N1Cc1ccccc1,train,8,0,1,44029 +pos,POS-C000762,CC(=O)CC(c1ccc([N+](=O)[O-])cc1)c1c(O)c2ccccc2oc1=O,train,8,0,1,240731 +pos,POS-C000763,CC(=O)CC(c1ccccc1)c1c(O)c2ncccc2oc1=O,train,8,0,1,527687 +pos,POS-C000764,CC(=O)CC1(O)C(=O)N(Cc2ccccc2Cl)c2ccccc21,train,5,0,1,203336 +pos,POS-C000765,CC(=O)CCCC1Cc2cccc(O)c2C(=O)O1,train,5,0,1,67712 +pos,POS-C000766,CC(=O)CCCCCCCCNC(C)=O,train,8,0,1,33910 +pos,POS-C000767,CC(=O)CCCCOc1nc(=O)n(C)c2ncn(C)c12,train,5,0,1,49461 +pos,POS-C000768,CC(=O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O,train,16,0,1,49436 +pos,POS-C000769,CC(=O)CCN(CCNC(=O)OC(C)(C)C)c1nc2cc(Cl)ccc2o1,train,13,0,2,230170 +pos,POS-C000771,CC(=O)COc1nc(-c2ccccc2)cc(-c2cccs2)c1C#N,train,8,0,1,239433 +pos,POS-C000772,CC(=O)CSc1nc(SCC(C)=O)c2c(C)c(C)sc2n1,train,8,0,1,510011 +pos,POS-C000775,CC(=O)CSc1ncnc2scc(-c3ccc(Cl)cc3)c12,train,8,0,1,82423 +pos,POS-C000776,CC(=O)CSc1nnc(-c2cnn(-c3ccccc3)c2N)o1,train,5,0,1,59780 +pos,POS-C000777,CC(=O)CSc1nnc(-c2sc3nc(C)cc(C)c3c2N)n1Cc1ccccc1,train,8,0,1,311813 +pos,POS-C000778,CC(=O)CSc1nnc(C)c2c(C)n(-c3ccccc3Cl)nc12,train,8,0,1,122851 +pos,POS-C000780,CC(=O)Cc1cc(=O)c2c(C)cc(O)c(C3OC(CO)C(O)C(O)C3O)c2o1,train,5,0,1,535049 +pos,POS-C000781,CC(=O)Cc1cc(=O)c2c(C)cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2o1,train,5,0,1,535039 +pos,POS-C000782,CC(=O)Cc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(CO)cc(=O)c12,train,5,0,1,260886 +pos,POS-C000783,CC(=O)Cn1c(C)c(C)n2c3c(=O)n(C)c(=O)n(C)c3nc12,train,5,0,1,510411 +pos,POS-C000784,CC(=O)Cn1cnc2c(nnn2Cc2ccccc2Cl)c1=O,train,5,0,1,57464 +pos,POS-C000785,CC(=O)Cn1nc(Br)nc1Sc1ccccc1N,train,8,0,1,504138 +pos,POS-C000786,CC(=O)N(C(C)=O)c1ccc(N=Nc2ccccc2C)cc1C,train,5,0,1,473701 +pos,POS-C000787,CC(=O)N(C(C)=O)n1c(C)nc2sc3c(c2c1=O)CCCC3,train,5,0,1,96881 +pos,POS-C000788,CC(=O)N(C)C1CCN(C(=O)CCc2cc3ccccc3o2)CC1,train,8,0,1,263996 +pos,POS-C000791,CC(=O)N(C)C1CCN(C(=O)Nc2nc(-c3sccc3C)ns2)CC1,train,5,0,1,520303 +pos,POS-C000792,CC(=O)N(C)C1CCN(C(=O)Nc2nc3c(s2)CCCC3)CC1,train,5,0,1,521136 +pos,POS-C000794,CC(=O)N(C)C1CCN(c2cc(C)nc3cc(C)nn23)CC1,train,8,0,1,151455 +pos,POS-C000795,CC(=O)N(C)C1CCN(c2ncc(Br)cn2)CC1,train,5,0,1,30042 +pos,POS-C000796,CC(=O)N(C)C1CCN(c2ncnc3cc(F)ccc23)CC1,train,8,0,1,137485 +pos,POS-C000799,CC(=O)N(C)CC(=O)N1c2ccccc2NC(=O)CC1C,train,5,0,1,103182 +pos,POS-C000800,CC(=O)N(C)CC(=O)NCCc1cn(Cc2ccc(Cl)cc2)cn1,train,8,0,1,525299 +pos,POS-C000801,CC(=O)N(C)Cc1ccc2c(c1)OCO2,train,5,0,1,14997 +pos,POS-C000803,CC(=O)N(C)c1cc(-c2ccnc3c(C(=O)c4cccs4)cnn23)ccc1F,train,5,0,1,274695 +pos,POS-C000804,CC(=O)N(C)c1ccc(C(=O)O)cc1,train,8,0,1,2019 +pos,POS-C000806,CC(=O)N(C)c1ccccc1C(=O)O,train,8,0,1,2079 +pos,POS-C000808,CC(=O)N(CC(C)C)c1nc(C)c(C(=O)NCCc2c[nH]c3ccccc23)s1,train,8,0,1,321946 +pos,POS-C000809,CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,train,7,0,1,536069 +pos,POS-C000810,CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCCO)c(I)c(C(=O)NCC(O)CO)c1I,train,2,0,1,230556 +pos,POS-C000811,CC(=O)N(CC1CCCN1C(=O)Cc1ccon1)C1CC1,train,8,0,1,108607 +pos,POS-C000812,CC(=O)N(CC1CCCO1)c1nc(C)c(C(=O)NCCc2c[nH]c3ccccc23)s1,train,8,0,1,341245 +pos,POS-C000813,CC(=O)N(CC1CCCO1)c1nc(C)c(C(=O)NCCc2cnc[nH]2)s1,train,8,0,1,191531 +pos,POS-C000814,CC(=O)N(CCCN(C)C)c1nc2c(F)cc(F)cc2s1,train,8,0,1,68156 +pos,POS-C000815,CC(=O)N(CCn1cccn1)c1nc2c(Cl)cccc2s1,train,8,0,1,59110 +pos,POS-C000816,CC(=O)N(CCn1nc(C)cc1C)c1nc2ccccc2s1,train,5,0,1,518111 +pos,POS-C000817,CC(=O)N(CN1C(=O)C2C3C=CC(C3)C2C1=O)c1ccc(C)cc1,train,8,0,1,252772 +pos,POS-C000818,CC(=O)N(CN1C(=O)C2CC=CCC2C1=O)c1cccc(Cl)c1,train,5,0,1,166301 +pos,POS-C000824,CC(=O)N(Cc1ccccc1)c1nc(C)c(C(=O)NCCc2c[nH]c3ccccc23)s1,train,8,0,1,365695 +pos,POS-C000825,CC(=O)N(Cc1cccnc1)c1nc2cc(C)c(C)cc2s1,train,5,0,1,168459 +pos,POS-C000827,CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCC(=O)O,train,8,0,1,383022 +pos,POS-C000828,CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN,train,16,0,1,383069 +pos,POS-C000829,CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)O,train,8,0,1,485248 +pos,POS-C000830,CC(=O)N(c1ccc(C)c(C)c1)c1nc(CCl)cs1,train,5,0,1,63046 +pos,POS-C000831,CC(=O)N(c1ccc2oc3c(c2c1)CCCC3)S(=O)(=O)c1cc(C)c(C)cc1C,train,8,0,1,355397 +pos,POS-C000833,CC(=O)N(c1ccccc1)c1nc(/C=C/C(=O)O)cs1,train,8,0,1,58091 +pos,POS-C000834,CC(=O)N(c1nc(C)c(C(=O)NCCc2cnc[nH]2)s1)C1CCCC1,train,5,0,1,470543 +pos,POS-C000835,CC(=O)N/N=C/c1ccc(OCC(=O)N2CCOCC2)cc1,train,5,0,1,103360 +pos,POS-C000836,CC(=O)N1C=Cc2ccccc2C1CC(=O)NC(C)c1ccccc1,train,5,0,1,313013 +pos,POS-C000837,CC(=O)N1CC(C#N)C2(C1)C(=O)Nc1ccccc12,train,5,0,1,453667 +pos,POS-C000838,CC(=O)N1CC(C(=O)N2C3CCC2c2ccccc23)C1,train,5,0,1,134449 +pos,POS-C000840,CC(=O)N1CC(C(=O)Nc2cc(C(C)C)nn2-c2ncccn2)C1,train,8,0,1,144366 +pos,POS-C000841,CC(=O)N1CC(C(=O)Nc2ncc(C3(O)COC3)s2)C1,train,5,0,1,27900 +pos,POS-C000842,CC(=O)N1CC(C)(C)c2ccc(NC(=O)c3cccnc3Cl)cc21,train,13,0,2,208793 +pos,POS-C000845,CC(=O)N1CC(c2nc(CN3C(=O)c4ccccc4C3=O)no2)C1,train,8,0,1,516158 +pos,POS-C000846,CC(=O)N1CC2(C1)C(C(=O)N1CCc3ccccc3C1)CCS2(=O)=O,train,5,0,1,224854 +pos,POS-C000847,CC(=O)N1CC2(C1)C(C(=O)NC(C)(C)CC(C)(C)C)CCS2(=O)=O,train,8,0,1,197733 +pos,POS-C000849,CC(=O)N1CC2CC(C)N(c3nc(C)nc4cnccc34)C2C1,train,7,0,1,184416 +pos,POS-C000850,CC(=O)N1CC2CC(C)N(c3nc4ccc(F)cc4o3)C2C1,train,8,0,1,134204 +pos,POS-C000851,CC(=O)N1CC2CC(C)N(c3ncnc4cc(F)ccc34)C2C1,train,8,0,1,174892 +pos,POS-C000852,CC(=O)N1CC2CC(C)N(c3ncnc4ncn(C)c34)C2C1,train,8,0,1,107230 +pos,POS-C000854,CC(=O)N1CCC(C(=O)N2CC(Oc3ccncc3)C2)CC1,train,8,0,1,145568 +pos,POS-C000857,CC(=O)N1CCC(C(=O)N2CCCC2c2nc(-c3cccc(C(F)(F)F)c3)no2)CC1,train,5,0,1,315270 +pos,POS-C000858,CC(=O)N1CCC(C(=O)N2CCSC(c3ccccc3)CC2)CC1,train,8,0,1,268291 +pos,POS-C000860,CC(=O)N1CCC(C(=O)NC2CN(c3ccccn3)C2)CC1,train,8,0,1,149064 +pos,POS-C000861,CC(=O)N1CCC(C(=O)NCc2ccnc(-c3cccs3)c2)CC1,train,5,0,1,220969 +pos,POS-C000863,CC(=O)N1CCC(C(=O)Nc2ccc(C(C)C)nc2)CC1,train,8,0,1,150404 +pos,POS-C000864,CC(=O)N1CCC(C(=O)Nc2cnn(CC3CCOCC3)c2)CC1,train,10,0,2,195978 +pos,POS-C000865,CC(=O)N1CCC(C(=O)Nc2nc(-c3cc4ccccc4o3)cs2)CC1,train,5,0,1,249517 +pos,POS-C000866,CC(=O)N1CCC(C(=O)Nc2nc(-c3ccccc3C)cs2)CC1,train,8,0,1,220834 +pos,POS-C000867,CC(=O)N1CCC(C(=O)Nc2nc3c(C)cccc3s2)CC1,train,8,0,1,138121 +pos,POS-C000868,CC(=O)N1CCC(C(=O)O)(c2ccccc2)CC1,train,8,0,1,70164 +pos,POS-C000871,CC(=O)N1CCC(C(=O)c2cc(F)ccc2O)CC1,train,8,0,1,66265 +pos,POS-C000872,CC(=O)N1CCC(C(=O)c2ccc(F)cc2F)CC1,train,8,0,1,509700 +pos,POS-C000874,CC(=O)N1CCC(C)(c2nc(-c3cc4ccccc4o3)no2)C1,train,8,0,1,167598 +pos,POS-C000876,CC(=O)N1CCC(CN(C)C(=O)C2(O)CCCC2)C1,train,5,0,1,79050 +pos,POS-C000878,CC(=O)N1CCC(CN(C)C(=O)c2cn(-c3nc(C)cc(C)n3)nc2C(C)C)C1,train,7,0,1,325930 +pos,POS-C000879,CC(=O)N1CCC(CNC(=O)CCc2cccc3c2OCO3)CC1,train,8,0,1,231175 +pos,POS-C000880,CC(=O)N1CCC(CNC(=O)N2CCC(O)(Cc3cccc(Cl)c3)C2)CC1,train,8,0,1,484743 +pos,POS-C000882,CC(=O)N1CCC(CNC(=O)NCc2csc(-c3ccco3)n2)CC1,train,5,0,1,188713 +pos,POS-C000887,CC(=O)N1CCC(NC(=O)C2CCCCN2C(=O)c2ccc(=O)[nH]n2)c2ccccc21,train,8,0,1,340112 +pos,POS-C000890,CC(=O)N1CCC(NC(=O)N2CCC(C3CCOC3)C2)C(C)C1,train,8,0,1,197439 +pos,POS-C000892,CC(=O)N1CCC(NC(=O)NC23CC4CC(CC(C4)C2)C3)CC1,train,5,0,1,237260 +pos,POS-C000894,CC(=O)N1CCC(NC(=O)c2ccc(F)cc2)CC1,train,5,0,1,68402 +pos,POS-C000895,CC(=O)N1CCC(NC(=O)c2ccccc2-c2cn[nH]c2)CC1,train,5,0,1,180953 +pos,POS-C000896,CC(=O)N1CCC(NC(=O)c2cnc[nH]2)C(C)C1,train,5,0,1,31616 +pos,POS-C000897,CC(=O)N1CCC(NCc2cccc(O)c2)c2ccccc21,train,5,0,1,217015 +pos,POS-C000898,CC(=O)N1CCC(Nc2cc(-c3ccccc3)ncn2)CC1,train,8,0,1,180749 +pos,POS-C000899,CC(=O)N1CCC(Nc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ncn2)CC1,train,5,0,1,371363 +pos,POS-C000900,CC(=O)N1CCC(Nc2ccc3nnc(C4CC4)n3n2)CC1,train,8,0,1,107194 +pos,POS-C000901,CC(=O)N1CCC(c2cc(-c3ccc(NC(=O)c4cccn(-c5ccc(F)cc5)c4=O)cc3F)c3c(N)ncnn23)CC1,train,4,0,1,408363 +pos,POS-C000903,CC(=O)N1CCC(c2nccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)CC1,train,6,0,1,375213 +pos,POS-C000904,CC(=O)N1CCC(c2noc3ccc(F)cc23)CC1,train,5,0,1,63758 +pos,POS-C000907,CC(=O)N1CCC2(CC1)c1cc(C#C[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)ccc1-c1ccc(C#C[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc12,train,8,0,1,415058 +pos,POS-C000908,CC(=O)N1CCCC(C(=O)N2CCC(C)(C)S(=O)(=O)CC2)C1,train,9,0,1,114777 +pos,POS-C000910,CC(=O)N1CCCC(C(=O)Nc2cc(C(=O)N(C)C)ccn2)C1,train,8,0,1,149383 +pos,POS-C000911,CC(=O)N1CCCC(C(=O)O)C1,train,8,0,1,501786 +pos,POS-C000912,CC(=O)N1CCCC(CNCc2cnc3ccc(Br)cn23)C1,train,8,0,1,144682 +pos,POS-C000913,CC(=O)N1CCCC(O)(C(=O)O)C1,train,8,0,1,436039 +pos,POS-C000916,CC(=O)N1CCCCC1C(=O)NCc1cccc(-n2cncn2)c1,train,5,0,1,184575 +pos,POS-C000917,CC(=O)N1CCCCC1C(=O)O,train,5,0,1,501864 +pos,POS-C000918,CC(=O)N1CCCCC1CC(=O)O,train,8,0,1,443009 +pos,POS-C000919,CC(=O)N1CCCCC1c1ccc(C(=O)O)n1C,train,5,0,1,48871 +pos,POS-C000920,CC(=O)N1CCCN(C(=O)NC(CC(C)C)c2cccs2)CC1,train,5,0,1,526827 +pos,POS-C000921,CC(=O)N1CCCN(C(=O)NCC(c2ccccc2)N2CCCC2)CC1,train,8,0,1,301050 +pos,POS-C000922,CC(=O)N1CCCN(C(=O)Nc2ccc(C(=O)NC(C)C)cc2)CC1,train,8,0,1,235321 +pos,POS-C000923,CC(=O)N1CCCN(C(=O)Nc2ccncc2C)CC1,train,8,0,1,75702 +pos,POS-C000924,CC(=O)N1CCCN(C(=O)Nc2nnc(C)s2)CC1,train,5,0,1,18157 +pos,POS-C000925,CC(=O)N1CCCN(S(=O)(=O)CCCC(=O)O)CC1,train,5,0,1,19092 +pos,POS-C000926,CC(=O)N1CCCN(c2cc(-c3ccccc3)nc3ncnn23)CC1,train,8,0,1,474522 +pos,POS-C000928,CC(=O)N1CCCc2cc(C(=O)O)ccc21,train,8,0,1,25960 +pos,POS-C000930,CC(=O)N1CCCc2cc(S(=O)(=O)NOCC(=O)O)ccc21,train,1,0,1,45786 +pos,POS-C000931,CC(=O)N1CCCc2ccc(NC(=O)COc3ccc4ccccc4c3)cc21,train,8,0,1,350958 +pos,POS-C000934,CC(=O)N1CCCn2c(SCc3ccc(F)cc3)nnc21,train,8,0,1,63850 +pos,POS-C000936,CC(=O)N1CCN(C(=O)CCC(=O)O)CC1,train,5,0,1,5261 +pos,POS-C000937,CC(=O)N1CCN(C(=O)CCNc2ncnc3scc(C)c23)CC1,train,8,0,1,520248 +pos,POS-C000938,CC(=O)N1CCN(C(=O)Cc2cc(-c3ccc(F)cc3)on2)CC1,train,8,0,1,171097 +pos,POS-C000940,CC(=O)N1CCN(C(=O)Cn2cnc3cc(F)c(C)cc3c2=O)CC1,train,5,0,1,175013 +pos,POS-C000942,CC(=O)N1CCN(C(=O)NCc2cnc3n2CCCC3)CC12CCCCC2,train,8,0,1,540977 +pos,POS-C000943,CC(=O)N1CCN(C(=O)Nc2ccn(-c3ncccc3C(F)(F)F)n2)C(C)C1,train,8,0,1,174630 +pos,POS-C000945,CC(=O)N1CCN(C(=O)c2ccc(C#N)c(C)n2)CC1,train,5,0,1,510124 +pos,POS-C000947,CC(=O)N1CCN(C(=O)c2cncc3[nH]c(C(F)(F)F)nc23)CC1,train,5,0,1,453921 +pos,POS-C000950,CC(=O)N1CCN(CC#CCOC2CCN(c3ccc4nncn4n3)CC2)CC1,train,5,0,1,298352 +pos,POS-C000951,CC(=O)N1CCN(CC#CCOC2CCN(c3cccc(C(F)(F)F)n3)CC2)CC1,train,8,0,1,322721 +pos,POS-C000952,CC(=O)N1CCN(CC#CCOC2CCN(c3nc(C)ns3)CC2)CC1,train,8,0,1,477286 +pos,POS-C000956,CC(=O)N1CCN(CC#CCOC2CCN(c3ncnc4c3ncn4C)CC2)CC1,train,5,0,1,325614 +pos,POS-C000957,CC(=O)N1CCN(CC(=O)Nc2cc(Cl)ccc2C)CC1,train,8,0,1,105195 +pos,POS-C000958,CC(=O)N1CCN(CCOCc2ccn(-c3ccc(F)c(F)c3)n2)CC1,train,5,0,1,530837 +pos,POS-C000960,CC(=O)N1CCN(Cc2ccc([C@H](C)Nc3nccc(N4C(=O)OC[C@@H]4C(C)C)n3)cc2)CC1,train,5,0,1,381794 +pos,POS-C000962,CC(=O)N1CCN(Cc2ncc(C(F)(F)F)s2)C(C)(C)C1,train,8,0,1,48603 +pos,POS-C000964,CC(=O)N1CCN(S(=O)(=O)CCC2CC2)CC1,train,8,0,1,19064 +pos,POS-C000966,CC(=O)N1CCN(S(=O)(=O)c2ccc(N3C(=O)C(C)(C)CS3(=O)=O)cc2C)CC1,train,5,0,1,233419 +pos,POS-C000967,CC(=O)N1CCN(S(=O)(=O)c2cccc3ccccc23)CC1,train,5,0,1,134989 +pos,POS-C000968,CC(=O)N1CCN(c2c(C)cnc3c2c(=O)n(CC(=O)N(C(C)C)C(C)C)c(=O)n3C)CC1,train,8,0,1,493345 +pos,POS-C000969,CC(=O)N1CCN(c2cc(-c3noc(C(C)(C)F)n3)ccn2)CC1,train,8,0,1,142049 +pos,POS-C000973,CC(=O)N1CCN(c2cccc(C(=O)O)n2)CC12CCCCC2,train,8,0,1,190136 +pos,POS-C000974,CC(=O)N1CCN(c2ccccc2CNC(=O)c2c(-c3ccccc3Cl)noc2C)CC1,train,8,0,1,548889 +pos,POS-C000975,CC(=O)N1CCN(c2ccccc2NC(=O)Cc2ccccc2)CC1,train,5,0,1,289576 +pos,POS-C000977,CC(=O)N1CCN(c2nc(C)cc(OCc3ccccc3)n2)CC1,train,8,0,1,225303 +pos,POS-C000978,CC(=O)N1CCN(c2ncc3c(n2)CCCC3)CC1,train,8,0,1,75648 +pos,POS-C000980,CC(=O)N1CCN(c2ncnc3c2cnn3C)CC12CCCCC2,train,8,0,1,193532 +pos,POS-C000982,CC(=O)N1CCN(c2oc(-c3ccccc3C)nc2S(=O)(=O)c2ccc(C)cc2)CC1,train,5,0,1,547235 +pos,POS-C000983,CC(=O)N1CCN=C1SCc1ccc(Br)cc1,train,5,0,1,24784 +pos,POS-C000984,CC(=O)N1CCN=C1SCc1cccc(C(F)(F)F)c1,train,8,0,1,39875 +pos,POS-C000985,CC(=O)N1CC[C@@H](C)[C@@H](N(C)c2ncnc3[nH]ccc23)C1,train,6,0,1,109018 +pos,POS-C000986,CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCOCC2)C1,train,5,0,1,394453 +pos,POS-C000988,CC(=O)N1CCc2cc(C(=O)N(C)Cc3nccn3Cc3ccccc3)ccc21,train,8,0,1,353694 +pos,POS-C000990,CC(=O)N1CCc2cc(C(=O)Nc3c(C)c(C)nn3C)ccc21,train,7,0,1,180971 +pos,POS-C000993,CC(=O)N1CCc2cc(N3CC(C(=O)N4CCC5(CC4)OCCO5)CC3=O)ccc21,train,5,0,1,546181 +pos,POS-C000995,CC(=O)N1CCc2cc(NC(=O)CC(C)(C)CC(=O)O)ccc21,train,10,0,2,187135 +pos,POS-C000996,CC(=O)N1CCc2cc(NC(=O)Nc3cccc4ccccc34)ccc21,train,5,0,1,307068 +pos,POS-C000997,CC(=O)N1CCc2cc(S(=O)(=O)N3CCCNCC3)ccc21,train,5,0,1,108672 +pos,POS-C000998,CC(=O)N1CCc2cc(S(=O)(=O)NC(C)c3ccccc3)ccc21,train,8,0,1,217757 +pos,POS-C000999,CC(=O)N1CCc2ccc(NC(=O)Cc3ccc(Cl)cc3)cc21,train,5,0,1,528463 +pos,POS-C001000,CC(=O)N1CCc2ccc(NC(=O)NCc3cccs3)cc2C1,train,5,0,1,524091 +pos,POS-C001001,CC(=O)N1CCc2ccc(NC(=O)c3c(F)cccc3F)cc21,train,8,0,1,159064 +pos,POS-C001002,CC(=O)N1CCc2ccc(NC(=O)c3ccc(OC(C)C)cc3)cc21,train,8,0,1,483269 +pos,POS-C001003,CC(=O)N1CCc2ccc(O)c(OC3OC(COC4OCC(O)(CO)C4O)C(O)C(O)C3O)c2C1Cc1ccc(O)cc1,train,8,0,1,403864 +pos,POS-C001004,CC(=O)N1CCc2ccc(S(=O)(=O)N(C)CC(=O)O)cc21,train,5,0,1,45756 +pos,POS-C001005,CC(=O)N1CCc2ccc(S(=O)(=O)N3CCOCC3c3ccc(C)o3)cc2CC1,train,5,0,1,321813 +pos,POS-C001006,CC(=O)N1CCc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2CC1,train,8,0,1,287129 +pos,POS-C001007,CC(=O)N1CCc2ccc(S(=O)(=O)Nc3cc(-c4cc(C)cc(C)c4)[nH]n3)cc2CC1,train,8,0,1,492596 +pos,POS-C001008,CC(=O)N1CCc2ccccc2C1CC(=O)N1CC(C)(O)C1,train,8,0,1,186705 +pos,POS-C001012,CC(=O)N1CN(C2CCS(=O)(=O)C2)Cc2c1sc1c2CCCC1,train,5,0,1,520601 +pos,POS-C001013,CC(=O)N1C[C@@H](O)C[C@@H]1C(=O)N(C)Cc1ccc(OCC(F)(F)F)cc1,train,5,0,1,525382 +pos,POS-C001018,CC(=O)N1C[C@H](O)C[C@@H]1C(=O)O,train,5,0,1,431639 +pos,POS-C001020,CC(=O)N1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2,train,5,0,1,45452 +pos,POS-C001021,CC(=O)N1Cc2cc(S(C)(=O)=O)ccc2[C@@H]1C(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1,train,4,0,1,305185 +pos,POS-C001023,CC(=O)N1Cc2ccc(S(=O)(=O)Nc3cnc(C)nc3)cc2C1,train,5,0,1,457637 +pos,POS-C001024,CC(=O)N1Cc2ccccc2CC1C(=O)O,train,8,0,1,25933 +pos,POS-C001025,CC(=O)N1N=C(c2ccc(Br)cc2)CC1c1ccc2nccnc2c1,train,5,0,1,239749 +pos,POS-C001026,CC(=O)N1N=C(c2ccc(Br)cc2)CC1c1ccco1,train,5,0,1,84940 +pos,POS-C001027,CC(=O)N1N=C(c2ccc(N)cc2)c2cc3c(cc2C[C@H]1C)OCO3,train,8,0,1,533505 +pos,POS-C001029,CC(=O)N1N=C(c2cccs2)CC1c1ccc2ncccc2c1,train,8,0,1,202223 +pos,POS-C001030,CC(=O)N1c2ccc(-c3ccc(C(=O)NCCOCCOCCOCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)C(C)(C)C)cc3)cc2[C@H](Nc2ccc(Cl)cc2)C[C@@H]1C,train,5,0,1,426090 +pos,POS-C001031,CC(=O)N1c2ccc(-c3ccc(C(=O)NCCOCCOCCOCCOCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)C(C)(C)C)cc3)cc2[C@H](Nc2ccc(Cl)cc2)C[C@@H]1C,train,4,0,1,426361 +pos,POS-C001032,CC(=O)N1c2ccc(S(=O)(=O)N3CC4(CCC4)c4c(F)cccc43)cc2CC1C,train,5,0,1,335682 +pos,POS-C001033,CC(=O)N1c2ccccc2C2(O)CC3C(=O)NC(CC(C)C)C(=O)N3C12,train,8,0,1,262465 +pos,POS-C001035,CC(=O)N1c2ccccc2NC2=C(C(=O)CC(c3ccco3)C2)C1c1ccco1,train,8,0,1,349195 +pos,POS-C001036,CC(=O)N1c2nc(-c3ccccc3)cn2N(C(C)=O)C1c1ccccc1,train,8,0,1,278254 +pos,POS-C001041,CC(=O)NC(C(=O)O)C1CCCC1,train,5,0,1,443060 +pos,POS-C001042,CC(=O)NC(C(=O)O)C1CCOCC1,train,5,0,1,443133 +pos,POS-C001044,CC(=O)NC(C(=O)OC1CCC(C)(C)C2CC=C3C(=O)OCC3(O)C12C)C(C)C,train,5,0,1,346659 +pos,POS-C001046,CC(=O)NC(C(=O)O[C@H]1CCC(C)(C)[C@@H]2CC=C3C(=O)OCC3(O)[C@@]12C)C(C)C,train,5,0,1,346649 +pos,POS-C001047,CC(=O)NC(C)(C(=O)O)C1CC1,train,5,0,1,501836 +pos,POS-C001049,CC(=O)NC(C)(C)c1noc(C2NCCOc3ccccc32)n1,train,5,0,1,143642 +pos,POS-C001050,CC(=O)NC(C)C(=O)CCC(=O)O,train,5,0,1,436062 +pos,POS-C001052,CC(=O)NC(C)c1cnn(-c2ccc(C#N)cc2)c1C,train,8,0,1,93972 +pos,POS-C001053,CC(=O)NC(CC(=O)N1CCCC1CN1CCCCC1)c1ccc(C)cc1,train,8,0,1,346420 +pos,POS-C001054,CC(=O)NC(CC(=O)N1CCOCC12CC2)c1ccc(Cl)cc1,train,8,0,1,182123 +pos,POS-C001058,CC(=O)NC(CCC(=O)O)C(=O)NCCc1ccc(O)cc1,train,5,0,1,106134 +pos,POS-C001060,CC(=O)NC(Cc1c[nH]c2c(Cl)cccc12)C(=O)O,train,5,0,1,39564 +pos,POS-C001061,CC(=O)NC(Cc1c[nH]c2cc(F)ccc12)C(=O)N1CCC(CO)C1,train,5,0,1,223991 +pos,POS-C001062,CC(=O)NC(Cc1c[nH]c2cc(F)ccc12)C(=O)Nc1cc(CC(C)(C)C)[nH]n1,train,8,0,1,321478 +pos,POS-C001063,CC(=O)NC(Cc1c[nH]c2ccccc(=O)c12)C(=O)O,train,8,0,1,61704 +pos,POS-C001065,CC(=O)NC(Cc1cc(=O)[nH]c2ccccc12)C(=O)O,train,5,0,1,61727 +pos,POS-C001066,CC(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)O)C(C)C,train,5,0,1,148628 +pos,POS-C001067,CC(=O)NC(Cc1ccccc1)C(=O)NC(C)c1ccccc1,train,5,0,1,258975 +pos,POS-C001068,CC(=O)NC(Cc1ccccc1)C(=O)O,train,5,0,1,14992 +pos,POS-C001069,CC(=O)NC(c1nc(-c2ccc(C(=O)NC3CC3)cc2)no1)C1CCCC1,train,8,0,1,293290 +pos,POS-C001070,CC(=O)NC1(C(=O)N2CCC(c3ncn[nH]3)C2)CCCCC1,train,5,0,1,112921 +pos,POS-C001071,CC(=O)NC1(C(=O)Nc2cc(C)n(-c3ccccc3)n2)CCCCC1,train,8,0,1,265104 +pos,POS-C001072,CC(=O)NC1(C(=O)Nc2ccc(N3CCOCC3)cn2)CCCCC1,train,5,0,1,235387 +pos,POS-C001075,CC(=O)NC1(C(=O)O)CCCC1,train,5,0,1,501737 +pos,POS-C001076,CC(=O)NC1(C(=O)O)CCCCCC1,train,8,0,1,5753 +pos,POS-C001077,CC(=O)NC1(C(=O)O)CCCc2ccccc21,train,8,0,1,44496 +pos,POS-C001078,CC(=O)NC1(c2ccccc2)CCN(CC[C@H](CN(C)C(=O)c2ccccc2)c2ccc(Cl)c(Cl)c2)CC1,train,8,0,1,409062 +pos,POS-C001081,CC(=O)NC1=NN(C(C)=O)C2(S1)C(=O)N(C)c1c(C)cc(C)cc12,train,5,0,1,135953 +pos,POS-C001083,CC(=O)NC1C(OC(C)(C)C2CCC3(C)C=C(C4CCC5C4(C)CC(O)C4OC(C(C)(C)O)CCC45C)CCC3O2)OC(CO)C(O)C1O,train,8,0,1,418649 +pos,POS-C001085,CC(=O)NC1C(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(C(=O)OC5OC(CO)C(O)C(O)C5O)CCC34C)C2(C)C)OC(COC2OCC(O)C(O)C2OC2OCC(O)C(O)C2O)C(O)C1O,train,8,0,1,425947 +pos,POS-C001086,CC(=O)NC1C(OC2OC(CC(O)C3OC(n4ccc(=O)[nH]c4=O)C(O)C3O)C(O)C(O)C2NC(=O)/C=C/CCCCCCCCCC(C)C)OC(CO)C(O)C1O,train,8,0,1,555810 +pos,POS-C001087,CC(=O)NC1C(Oc2cccc3ccccc23)OC2COC(C)(C)OC2C1O,train,5,0,1,321162 +pos,POS-C001088,CC(=O)NC1CCC(C(=O)O)CC1,train,8,0,1,443083 +pos,POS-C001090,CC(=O)NC1CCC(NC(=O)c2c(F)cccc2Sc2ccc(Cl)cc2)CC1,train,8,0,1,312210 +pos,POS-C001091,CC(=O)NC1CCC(NC(=O)c2cc(-c3ccc(Cl)cc3)c[nH]2)CC1,train,5,0,1,258046 +pos,POS-C001094,CC(=O)NC1CCCN(C(=O)c2cc(C3CC3)nc3c2cnn3C(C)C)C1,train,8,0,1,298124 +pos,POS-C001097,CC(=O)NC1CCN(C(=O)c2ccc(C(=O)O)nc2)C1,train,8,0,1,43630 +pos,POS-C001098,CC(=O)NC1CCN(C(=O)c2ccc3nc[nH]c3c2)C1,train,5,0,1,510149 +pos,POS-C001099,CC(=O)NC1CCNC(Cc2ccc(Cl)cc2)C1,train,13,0,1,72945 +pos,POS-C001101,CC(=O)NCC(=O)N1CCC(Oc2ccc(N(C)C)nn2)C1,train,8,0,1,77337 +pos,POS-C001102,CC(=O)NCC(=O)N1CCC(Oc2ccncc2Cl)CC1,train,5,0,1,70930 +pos,POS-C001104,CC(=O)NCC(=O)N1CCC(S(=O)(=O)Cc2ccccc2)CC1,train,8,0,1,464052 +pos,POS-C001107,CC(=O)NCC(=O)N1CCCCC1c1ccnn1C,train,8,0,1,51418 +pos,POS-C001108,CC(=O)NCC(=O)N1CCN(c2cc(C(F)(F)F)ncn2)CC1,train,5,0,1,45217 +pos,POS-C001109,CC(=O)NCC(=O)N1CCSC(c2ccccc2Cl)CC1,train,5,0,1,101940 +pos,POS-C001110,CC(=O)NCC(=O)N1[C@@H]2CC[C@H]1c1ccc(Nc3ncc(C(F)(F)F)c(NC4CCC4)n3)cc12,train,8,0,1,492403 +pos,POS-C001112,CC(=O)NCC(=O)NCc1sc(-c2ccccc2C)nc1C,train,8,0,1,138237 +pos,POS-C001114,CC(=O)NCC(c1ccc(C)o1)N1CCOCC1,train,8,0,1,51088 +pos,POS-C001115,CC(=O)NCC12CC(C(=O)NCCc3ccccc3)(C1)C1(CCNCC1)O2,train,8,0,1,325193 +pos,POS-C001117,CC(=O)NCC1CCCN(Cc2noc(-c3cncc(C)c3)n2)C1,train,8,0,1,191161 +pos,POS-C001118,CC(=O)NCC1CCN(C(=O)NCc2ccc(F)cc2C(F)(F)F)CC1,train,8,0,1,182569 +pos,POS-C001121,CC(=O)NCC1CCn2ncc(C(=O)N3CCOCC34CC4)c2C1,train,8,0,1,193343 +pos,POS-C001122,CC(=O)NCC1CCn2ncc(C(=O)NS(=O)(=O)C3CCCCC3)c2C1,train,5,0,1,196079 +pos,POS-C001124,CC(=O)NCC1CN(C(=O)c2ccc3c(c2)CCC(=O)N3C)CCO1,train,5,0,1,531041 +pos,POS-C001125,CC(=O)NCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O,train,5,0,1,17672 +pos,POS-C001126,CC(=O)NCCCCCC(=O)O,train,15,0,1,502074 +pos,POS-C001129,CC(=O)NCCCCCNC(C)=O,train,8,0,1,443471 +pos,POS-C001131,CC(=O)NCCCCNCCCNC(C)=O,train,8,0,1,504785 +pos,POS-C001132,CC(=O)NCCCC[C@H](N)C(=O)O,train,8,0,1,436368 +pos,POS-C001138,CC(=O)NCCc1c[nH]c2ccc(O)cc12,train,5,0,1,449860 +pos,POS-C001139,CC(=O)NCCc1c[nH]c2ccccc12,train,5,0,1,505692 +pos,POS-C001142,CC(=O)NCCc1cccc2ccc(OCCCOc3ccc4cccc(CCNC(C)=O)c4c3)cc12,train,8,0,1,409004 +pos,POS-C001143,CC(=O)NCCc1ccccc1,train,8,0,1,3636 +pos,POS-C001145,CC(=O)NCCc1nc2ccccc2n1CCC1CCCCC1,train,7,0,1,536303 +pos,POS-C001146,CC(=O)NCCc1nc2ccccc2n1CCc1ccccc1,train,8,0,1,255677 +pos,POS-C001147,CC(=O)NCCc1nc2ccccc2n1Cc1c(C)cc(C)cc1C,train,8,0,1,319806 +pos,POS-C001148,CC(=O)NC[C@@H]1CN(C(=O)c2ccn(C(C)C)c2C)C[C@H]1c1cncn1C,train,8,0,1,485017 +pos,POS-C001149,CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(CNCc4cn[nH]n4)cc3)c(F)c2)C(=O)O1,train,5,0,1,490117 +pos,POS-C001150,CC(=O)NC[C@H]1CN(c2ccc(I)c(F)c2)C(=O)O1,train,5,0,1,23702 +pos,POS-C001152,CC(=O)NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1,train,16,0,1,141977 +pos,POS-C001154,CC(=O)NC[C@H]1CN(c2ccc(OCC3(O)CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)c(F)c2)C(=O)O1,train,4,0,1,408724 +pos,POS-C001157,CC(=O)NCc1ccc(S(=O)(=O)N2CC3(CCCCC3)C2)cc1,train,8,0,1,192724 +pos,POS-C001159,CC(=O)NCc1cn(-c2ccccc2)nc1C(C)C,train,8,0,1,459085 +pos,POS-C001161,CC(=O)NCc1cn(Cc2cc(C)ccc2F)nn1,train,5,0,1,43314 +pos,POS-C001163,CC(=O)NS(=O)(=O)c1ccc(N)cc1,train,5,0,1,435152 +pos,POS-C001164,CC(=O)NS(=O)(=O)c1ccc(N=c2ssc3c2-c2cc(C)ccc2N(C)C3(C)C)cc1,train,8,0,1,336264 +pos,POS-C001165,CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2C(=O)O)cc1,train,10,0,1,121303 +pos,POS-C001167,CC(=O)N[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)CO,train,5,0,1,502157 +pos,POS-C001168,CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc([N+](=O)[O-])cc1)C(C)C,train,5,0,1,388761 +pos,POS-C001169,CC(=O)N[C@@H](CC(=O)O)c1ccc2c(c1)OCO2,train,5,0,1,505640 +pos,POS-C001170,CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)CCCN=C(N)N,train,5,0,1,302363 +pos,POS-C001171,CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)Nc1ccc2c(C)cc(=O)oc2c1,train,8,0,1,372146 +pos,POS-C001172,CC(=O)N[C@@H](CC(C)C)c1nc(-c2ccc3[nH]ccc3c2)no1,train,5,0,1,180958 +pos,POS-C001174,CC(=O)N[C@@H](CCC(N)=O)C(=O)O,train,10,0,1,501168 +pos,POS-C001175,CC(=O)N[C@@H](CCCCN)C(=O)O,train,5,0,1,436391 +pos,POS-C001176,CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O,train,6,0,1,411441 +pos,POS-C001180,CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,train,5,0,1,42195 +pos,POS-C001182,CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,train,10,0,1,15140 +pos,POS-C001183,CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC2CCCCC2)NC(=O)[C@@H]2CCCN2C1=O,train,6,0,1,423234 +pos,POS-C001184,CC(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1cc(C)on1,train,5,0,1,96634 +pos,POS-C001185,CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O,train,8,0,1,435399 +pos,POS-C001186,CC(=O)N[C@@H]1CCC[C@H](C(=O)Nc2cc(-c3cnn4c3CC(C)(C)C4)c(Cl)cn2)C1,train,5,0,1,342822 +pos,POS-C001189,CC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@@H]1C(=O)N1C[C@@H](O)C[C@@H]1C(=O)NCC(=O)N[C@H](C)C(=O)NCC(N)=O,train,5,0,1,400982 +pos,POS-C001190,CC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](Cc1ccccc1)C(N)=O,train,5,0,1,389257 +pos,POS-C001191,CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1cccnc1)C(=O)N[C@@H](CO)C(=O)N(C)[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O,train,3,0,1,501053 +pos,POS-C001192,CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1cccnc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](CCCNC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O,train,1,0,1,431133 +pos,POS-C001193,CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O,train,8,0,1,79681 +pos,POS-C001194,CC(=O)N[C@H]1CCCC[C@H]1Cc1nn(C)c(=O)n1C,train,8,0,1,52971 +pos,POS-C001195,CC(=O)N[C@H]1[C@@H](OC(C)C)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O,train,5,0,1,196976 +pos,POS-C001196,CC(=O)N[C@H]1[C@@H](OC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O,train,8,0,1,554372 +pos,POS-C001197,CC(=O)N[C@H]1[C@@H](OCc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1O,train,5,0,1,109775 +pos,POS-C001200,CC(=O)N[C@H]1[C@H](O[C@H]2CC[C@@]3(C)C(CC[C@]4(C)C3CC=C3C5CC(C)(C)CC[C@]5(C(=O)O)[C@H](O)C[C@]34C)C2(C)C)O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,train,5,0,1,423970 +pos,POS-C001201,CC(=O)N[C@H]1[C@H](O[C@H]2CC[C@@]3(C)C(CC[C@]4(C)C3CC=C3C5CC(C)(C)CC[C@]5(C(=O)O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C[C@]34C)C2(C)C)O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,train,8,0,1,500354 +pos,POS-C001203,CC(=O)N[C@H]1[C@H](O[C@H]2CC[C@]3(C)C4CC=C5[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)[C@H](O)C[C@@]5(C)[C@]4(C)CC[C@H]3C2(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O,train,8,0,1,418557 +pos,POS-C001204,CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1N=C(N)N,train,10,0,1,32801 +pos,POS-C001205,CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(O)(C(=O)O)C[C@@H]1O,train,5,0,1,18990 +pos,POS-C001206,CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]([C@H](O)[C@@H](O)C=O)[C@H](O)CO)[C@@H]2O)(C(=O)O)C[C@@H]1O,train,5,0,1,361233 +pos,POS-C001208,CC(=O)Nc1c(C(=O)N2CCN(CCO)CC2)cnn1-c1ccccc1Cl,train,5,0,1,223476 +pos,POS-C001211,CC(=O)Nc1c(C)cc(NC(=O)NC2COc3ccc(F)cc3C2)cc1C,train,8,0,1,539195 +pos,POS-C001213,CC(=O)Nc1c(C)cccc1C(=O)O,train,5,0,1,1926 +pos,POS-C001214,CC(=O)Nc1c(Cl)cccc1C(=O)O,train,5,0,1,445134 +pos,POS-C001218,CC(=O)Nc1c2c(nn1CC(=O)NCc1ccccc1)CSC2,train,5,0,1,135594 +pos,POS-C001220,CC(=O)Nc1cc(C(=O)N2CCN(c3ccccc3)CC2)ccc1C,train,7,0,1,289448 +pos,POS-C001221,CC(=O)Nc1cc(C(=O)NC(C)c2ccccc2)c2ccc(C)nc2c1,train,7,0,1,311074 +pos,POS-C001222,CC(=O)Nc1cc(C(=O)NC2CCC(CO)CC2)cc(C(F)(F)F)c1,train,8,0,1,469710 +pos,POS-C001223,CC(=O)Nc1cc(C(=O)Nc2cnn(C)c2C(F)F)ccc1C,train,5,0,1,92498 +pos,POS-C001224,CC(=O)Nc1cc(C(=O)O)ccc1C,train,5,0,1,1962 +pos,POS-C001226,CC(=O)Nc1cc(NC(=O)Cc2cnn(-c3ccccc3)n2)ccc1Cl,train,5,0,1,527769 +pos,POS-C001227,CC(=O)Nc1cc(NC(C)=O)cc(-c2nc3ccccc3[nH]2)c1,train,6,0,1,467121 +pos,POS-C001228,CC(=O)Nc1cc(Oc2ccc3c(C(=O)Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)cccc3c2)ncn1,train,8,0,1,405637 +pos,POS-C001229,CC(=O)Nc1cc(Oc2ccc3c(c2)CCN3C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)ncn1,train,24,0,1,398720 +pos,POS-C001230,CC(=O)Nc1cc(Oc2ccc3c(nc(Nc4ccc(F)cc4F)n3C)c2C)ccn1,train,5,0,1,330125 +pos,POS-C001231,CC(=O)Nc1cc(S(=O)(=O)N2CCCC(CC3CCOC3)C2)ccc1C,train,8,0,1,271355 +pos,POS-C001233,CC(=O)Nc1cc(S(=O)(=O)NC(C)(C)CCC(=O)O)ccc1F,train,5,0,1,73299 +pos,POS-C001234,CC(=O)Nc1cc(S(=O)(=O)NC(CC(C)C)C(=O)O)ccc1C,train,5,0,1,514770 +pos,POS-C001235,CC(=O)Nc1cc2nn(-c3ccc4c(c3)OCCO4)nc2cc1C,train,5,0,1,165188 +pos,POS-C001236,CC(=O)Nc1ccc(-c2cc(C(=O)c3ccccc3)sc2N2CCOCC2)cc1,train,5,0,1,350984 +pos,POS-C001238,CC(=O)Nc1ccc(-c2noc(C3CCN(C(=O)C4(c5ccccc5)CC4)CC3)n2)cc1,train,5,0,1,377436 +pos,POS-C001239,CC(=O)Nc1ccc(/C=N/NC(=O)CNC(=O)c2ccccc2)cc1,train,8,0,1,529422 +pos,POS-C001242,CC(=O)Nc1ccc(C(=O)CSc2cccc3cccnc23)cc1,train,5,0,1,241611 +pos,POS-C001243,CC(=O)Nc1ccc(C(=O)CSc2nc(C)cs2)cc1,train,13,0,1,61503 +pos,POS-C001244,CC(=O)Nc1ccc(C(=O)CSc2nnc(-c3ccccc3)n2-c2ccccc2)cc1,train,8,0,1,362500 +pos,POS-C001246,CC(=O)Nc1ccc(C(=O)N(C)CC(=O)O)cc1,train,5,0,1,26809 +pos,POS-C001247,CC(=O)Nc1ccc(C(=O)N2CC(N3CC4CCCC4C3)C2)cc1,train,8,0,1,266985 +pos,POS-C001249,CC(=O)Nc1ccc(C(=O)N2CCCC(c3cnn(C)c3)C2)cc1,train,8,0,1,225602 +pos,POS-C001250,CC(=O)Nc1ccc(C(=O)N2CCN(c3ccc(C)cc3)CC2c2ccccc2)cc1,train,8,0,1,385794 +pos,POS-C001251,CC(=O)Nc1ccc(C(=O)N2CCOC(C(=O)O)C2)cc1,train,5,0,1,66841 +pos,POS-C001252,CC(=O)Nc1ccc(C(=O)NCC2(C(=O)O)CC2)cc1,train,5,0,1,66661 +pos,POS-C001254,CC(=O)Nc1ccc(C(=O)NCCCN2CCOCC2)c(N2CCCCC2)c1,train,5,0,1,326772 +pos,POS-C001255,CC(=O)Nc1ccc(C(=O)NCCc2ccc(C(=O)O)cc2)cc1,train,5,0,1,210736 +pos,POS-C001256,CC(=O)Nc1ccc(C(=O)NCc2ccc(C3CC3)nc2)cc1,train,8,0,1,473869 +pos,POS-C001257,CC(=O)Nc1ccc(C(=O)NCc2cncc(-c3ccco3)c2)cc1,train,5,0,1,243751 +pos,POS-C001258,CC(=O)Nc1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1,train,5,0,1,478197 +pos,POS-C001260,CC(=O)Nc1ccc(C(=O)Nc2ccccc2N)cc1,train,8,0,1,90483 +pos,POS-C001262,CC(=O)Nc1ccc(C(=O)O)nc1,train,8,0,1,438384 +pos,POS-C001263,CC(=O)Nc1ccc(C)c(C(=O)N[C@H](C)c2cccc3ccccc23)c1,train,5,0,1,333982 +pos,POS-C001265,CC(=O)Nc1ccc(C)c(S(=O)(=O)N(C)CC(=O)O)c1,train,5,0,1,29640 +pos,POS-C001266,CC(=O)Nc1ccc(C)cc1N(CC(=O)c1ccccc1)S(=O)(=O)c1ccc(C)cc1,train,8,0,1,365550 +pos,POS-C001268,CC(=O)Nc1ccc(C2=NN(C(C)=O)C(c3cccs3)C2)cc1,train,8,0,1,167368 +pos,POS-C001269,CC(=O)Nc1ccc(C2=NNC(=O)C[C@H]2C)cc1,train,5,0,1,43442 +pos,POS-C001270,CC(=O)Nc1ccc(C=NNC(=O)c2cc3ccccc3nc2C)cc1,train,8,0,1,278278 +pos,POS-C001271,CC(=O)Nc1ccc(CC(=O)N2CCCC(c3nc(-c4ccc(NC(C)=O)cc4)no3)C2)cc1,train,5,0,1,495105 +pos,POS-C001272,CC(=O)Nc1ccc(CC(=O)N2CCCC3(C2)OC(=O)c2ccccc23)cc1,train,8,0,1,334200 +pos,POS-C001273,CC(=O)Nc1ccc(CC(=O)O)cc1,train,13,0,1,1898 +pos,POS-C001274,CC(=O)Nc1ccc(CCc2nc3ccc(C(=O)NC(C)Cc4ccco4)cc3[nH]2)cc1,train,8,0,1,377347 +pos,POS-C001275,CC(=O)Nc1ccc(CN2C3CCC2CC(n2cccn2)C3)cc1,train,8,0,1,264772 +pos,POS-C001276,CC(=O)Nc1ccc(CN2CC(n3cnc4ccccc43)C2)cc1,train,8,0,1,253704 +pos,POS-C001277,CC(=O)Nc1ccc(CNC(=O)C2CCC(NC(=O)CC3CCCCC3)CC2)cn1,train,8,0,1,360823 +pos,POS-C001278,CC(=O)Nc1ccc(Cc2ccc(C)c(NC(C)=O)c2)cc1C,train,5,0,1,258954 +pos,POS-C001280,CC(=O)Nc1ccc(Cl)c(C(=O)O)c1,train,5,0,1,445144 +pos,POS-C001281,CC(=O)Nc1ccc(F)c(C(=O)O)c1,train,5,0,1,559987 +pos,POS-C001282,CC(=O)Nc1ccc(N2C[C@]34C=CC(O3)C(C(=O)NC3CC3)C4C2=O)cc1,train,8,0,1,482826 +pos,POS-C001283,CC(=O)Nc1ccc(NC(=O)C2CC(C)=CCC2C(=O)O)cc1,train,8,0,1,524797 +pos,POS-C001285,CC(=O)Nc1ccc(NC(=O)C2CCN(S(=O)(=O)c3c(C)nn(-c4ccccc4)c3C)CC2)cc1,train,8,0,1,379688 +pos,POS-C001286,CC(=O)Nc1ccc(NC(=O)CN(C)c2nc3c(Cl)cccc3s2)cc1,train,5,0,1,205923 +pos,POS-C001287,CC(=O)Nc1ccc(NC(=O)CN2CC(=O)NC2=O)cc1,train,5,0,1,42464 +pos,POS-C001288,CC(=O)Nc1ccc(NC(=O)COCc2ccccc2)cc1,train,5,0,1,171502 +pos,POS-C001291,CC(=O)Nc1ccc(NC(=O)Cn2c3c(c(=O)n(C4CCCCC4)c2=O)CCC3)cc1,train,7,0,1,357958 +pos,POS-C001292,CC(=O)Nc1ccc(NC(=O)Cn2nc(C(=O)N3CCCCC3)c3ccccc32)cc1,train,8,0,1,355227 +pos,POS-C001293,CC(=O)Nc1ccc(NC(=O)c2ccc(NC(N)=O)cc2)cc1,train,5,0,1,128194 +pos,POS-C001294,CC(=O)Nc1ccc(NC(=O)c2cccc3ncn(C)c23)cc1,train,8,0,1,466866 +pos,POS-C001295,CC(=O)Nc1ccc(NC(=O)c2ccoc2CN2c3ccccc3CC2C)cc1,train,8,0,1,492017 +pos,POS-C001296,CC(=O)Nc1ccc(NC(=O)c2nc3ccccn3c2-c2ccc(Cl)cc2)cc1,train,5,0,1,328500 +pos,POS-C001297,CC(=O)Nc1ccc(NC(=O)c2oc3ccc(C)cc3c2C)cc1,train,8,0,1,246383 +pos,POS-C001298,CC(=O)Nc1ccc(NC(=S)NC(=O)C2CCCC2)cc1,train,5,0,1,103094 +pos,POS-C001300,CC(=O)Nc1ccc(NC(=S)Nc2ccc(F)cc2)cc1,train,5,0,1,87743 +pos,POS-C001303,CC(=O)Nc1ccc(NS(=O)(=O)c2ccccc2)cc1,train,5,0,1,61673 +pos,POS-C001305,CC(=O)Nc1ccc(Nc2nc(-c3ccccc3)cs2)cc1,train,6,0,1,162503 +pos,POS-C001306,CC(=O)Nc1ccc(O)c(O)c1,train,4,0,1,439195 +pos,POS-C001307,CC(=O)Nc1ccc(OC(=O)c2cccc3ccccc23)cc1,train,9,0,1,532655 +pos,POS-C001308,CC(=O)Nc1ccc(OC(=O)c2ccccc2OC(C)=O)cc1,train,10,0,1,466283 +pos,POS-C001309,CC(=O)Nc1ccc(OC(C)=O)cc1,train,8,0,1,2122 +pos,POS-C001310,CC(=O)Nc1ccc(OC2(C)OC(=O)c3ccccc3O2)cc1,train,5,0,1,466278 +pos,POS-C001312,CC(=O)Nc1ccc(OCC(O)CNC(C)C)cc1,train,5,0,1,511422 +pos,POS-C001313,CC(=O)Nc1ccc(OC[C@](C)(O)C(=O)Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)cc1,train,5,0,1,245267 +pos,POS-C001314,CC(=O)Nc1ccc(Oc2ccc(NC(C)=O)c(N)c2)cc1N,train,13,0,2,135755 +pos,POS-C001315,CC(=O)Nc1ccc(Oc2ccc(NC(C)=O)cc2O)cc1,train,5,0,1,127599 +pos,POS-C001316,CC(=O)Nc1ccc(S(=O)(=O)N2CC(N3CCCC3)C2)cc1,train,8,0,1,108810 +pos,POS-C001318,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3cnn4c(C)nnc4c3)CC2)cc1,train,7,0,1,222563 +pos,POS-C001319,CC(=O)Nc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1,train,5,0,1,468041 +pos,POS-C001320,CC(=O)Nc1ccc(S(=O)(=O)NCC2CC3CCC2C3)cc1,train,8,0,1,148518 +pos,POS-C001322,CC(=O)Nc1ccc(S(=O)(=O)NCCn2cncn2)cc1,train,5,0,1,505893 +pos,POS-C001324,CC(=O)Nc1ccc(S(=O)(=O)NNC(=O)C2CCCCC2)cc1,train,5,0,1,108862 +pos,POS-C001325,CC(=O)Nc1ccc(S(=O)(=O)NNC(=O)c2cccc(C)c2)cc1,train,5,0,1,131420 +pos,POS-C001326,CC(=O)Nc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1,train,3,0,1,171832 +pos,POS-C001328,CC(=O)Nc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCCc2c[nH]c3ccccc23)cc1,train,8,0,1,339819 +pos,POS-C001329,CC(=O)Nc1ccc(S(=O)(=O)n2cnc3cc(C)c(C)cc32)cc1,train,8,0,1,167981 +pos,POS-C001330,CC(=O)Nc1ccc(SCCCC(=O)N2CCN(CCc3ccccc3)CC2)nn1,train,5,0,1,344657 +pos,POS-C001331,CC(=O)Nc1ccc(Sc2ccccc2COC(C)=O)cc1,train,5,0,1,169528 +pos,POS-C001332,CC(=O)Nc1ccc2c(c1)CN(C(=O)c1c(F)cccc1F)C(C(=O)N1CCCC1)C2,train,5,0,1,351962 +pos,POS-C001333,CC(=O)Nc1ccc2c(c1)c1cc(Br)ccc1n2C,train,5,0,1,84881 +pos,POS-C001335,CC(=O)Nc1ccc2nc(NC(=O)C3CCCCC3)sc2c1,train,5,0,1,138258 +pos,POS-C001336,CC(=O)Nc1ccc2nc(NC(=O)CCCn3cccc3)sc2c1,train,8,0,1,172342 +pos,POS-C001337,CC(=O)Nc1ccc2nc(NC(=O)c3ccco3)sc2c1,train,5,0,1,56739 +pos,POS-C001338,CC(=O)Nc1ccc2oc(-c3cccc4ccccc34)nc2c1,train,6,0,1,239414 +pos,POS-C001340,CC(=O)Nc1cccc(-n2c(=O)n(C3CC3)c(=O)c3c(Nc4ccc(I)cc4F)n(C)c(=O)c(C)c32)c1,train,22,0,1,383832 +pos,POS-C001342,CC(=O)Nc1cccc(/C(C)=N/NC(=O)c2c(-c3ccccc3Cl)noc2C)c1,train,5,0,1,541432 +pos,POS-C001343,CC(=O)Nc1cccc(C(=O)O)c1,train,5,0,1,446579 +pos,POS-C001345,CC(=O)Nc1cccc(C(=O)O)n1,train,8,0,1,438368 +pos,POS-C001346,CC(=O)Nc1cccc(C(C)NCc2cnc3n2CCC3)c1,train,8,0,1,187440 +pos,POS-C001347,CC(=O)Nc1cccc(CNC(=O)NCC2(N3CCOCC3)CCCCC2)c1,train,8,0,1,326734 +pos,POS-C001348,CC(=O)Nc1cccc(NC(=O)C(C)Oc2ccc(C(C)C)cc2)c1,train,5,0,1,483921 +pos,POS-C001349,CC(=O)Nc1cccc(NC(=O)C(C)Sc2nc(-c3ccccc3)cc(C(F)(F)F)n2)c1,train,8,0,1,330213 +pos,POS-C001350,CC(=O)Nc1cccc(NC(=O)C2(c3ccc(F)cc3)CC2)c1,train,8,0,1,472410 +pos,POS-C001352,CC(=O)Nc1cccc(NC(=O)C2CC2(C)C)c1C,train,8,0,1,105675 +pos,POS-C001358,CC(=O)Nc1cccc(NC(=O)c2ccnc(OC3CCCC3)c2)c1,train,8,0,1,256471 +pos,POS-C001359,CC(=O)Nc1cccc(NC(=S)NC(=O)Cc2ccccc2)c1,train,8,0,1,167433 +pos,POS-C001360,CC(=O)Nc1cccc(O)c1,train,5,0,1,438892 +pos,POS-C001362,CC(=O)Nc1cccc(Oc2nc(C)nc3sc4c(c23)CCC4)c1,train,8,0,1,207237 +pos,POS-C001363,CC(=O)Nc1cccc2c(C(=O)N3CCC4(CC3)OCCO4)ccnc12,train,8,0,1,479740 +pos,POS-C001364,CC(=O)Nc1cccc2c(C(=O)N3CCN(c4ccccc4Cl)CC3)ccnc12,train,5,0,1,332446 +pos,POS-C001365,CC(=O)Nc1cccc2c1CCCN2C(=O)Cc1cccc(F)c1,train,8,0,1,478867 +pos,POS-C001366,CC(=O)Nc1cccc2c1c(Sc1ccc(Cl)cc1)c(C)n2CC(=O)O,train,5,0,1,242850 +pos,POS-C001367,CC(=O)Nc1cccc2c1ccn2CC(=O)NCCn1cccc1,train,8,0,1,218720 +pos,POS-C001368,CC(=O)Nc1cccc2c1ccn2CC(=O)O,train,8,0,1,24469 +pos,POS-C001370,CC(=O)Nc1ccccc1-c1cccc2c1[nH]c1ccccc12,train,4,0,1,275412 +pos,POS-C001371,CC(=O)Nc1ccccc1C(F)(F)C(=O)O,train,5,0,1,8987 +pos,POS-C001372,CC(=O)Nc1ccccc1CC(=O)O,train,5,0,1,1906 +pos,POS-C001373,CC(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,train,5,0,1,448251 +pos,POS-C001374,CC(=O)Nc1cn[nH]c1C1CCCN(C(=O)C2CCCc3ccccc32)C1,train,8,0,1,543220 +pos,POS-C001375,CC(=O)Nc1cn[nH]c1C1CCCN(C(=O)Cc2c[nH]c3cc(F)ccc23)C1,train,5,0,1,286624 +pos,POS-C001376,CC(=O)Nc1cn[nH]c1C1CCCN(C(=O)Cc2coc3cc(C)c(C(C)C)cc23)C1,train,8,0,1,370322 +pos,POS-C001378,CC(=O)Nc1cnn(C2CCN(C(=O)COc3cccc4c3OC(C)(C)C4)C2)c1,train,8,0,1,322185 +pos,POS-C001379,CC(=O)Nc1cnn(C2CCN(C(=O)Cc3ccc(F)cc3F)C2)c1,train,5,0,1,170659 +pos,POS-C001380,CC(=O)Nc1cnn(C2CCN(C(=O)N3CCN(C)CC3)C2)c1,train,13,0,2,114031 +pos,POS-C001382,CC(=O)Nc1cnn(C2CCN(C(=O)c3cc(C)cs3)C2)c1,train,8,0,1,100427 +pos,POS-C001383,CC(=O)Nc1cnn(C2CCN(C(=O)c3ccncc3F)C2)c1,train,8,0,1,93116 +pos,POS-C001385,CC(=O)Nc1nc(-c2cccc(NS(=O)(=O)c3cccc4c(N(C)C)cccc34)c2)cs1,train,7,0,1,351345 +pos,POS-C001386,CC(=O)Nc1nc(C(=O)N2CCCCC2)cs1,train,8,0,1,16347 +pos,POS-C001387,CC(=O)Nc1nc(C(=O)Nc2ccc3c(c2)N(C)CC3)cs1,train,5,0,1,94055 +pos,POS-C001388,CC(=O)Nc1nc(C(=O)O)cs1,train,5,0,1,557593 +pos,POS-C001390,CC(=O)Nc1nc(C)c(-c2ccc(Cl)c(S(=O)(=O)NCCO)c2)s1,train,7,0,1,65354 +pos,POS-C001392,CC(=O)Nc1nc(C)c(S(=O)(=O)Nc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)s1,train,5,0,1,85922 +pos,POS-C001393,CC(=O)Nc1nc(CC(=O)N2CCc3ccccc32)cs1,train,8,0,1,90614 +pos,POS-C001394,CC(=O)Nc1nc(CSc2ccnc3cc(Cl)ccc23)cs1,train,8,0,1,83353 +pos,POS-C001395,CC(=O)Nc1nc(CSc2nnc(-c3ccncc3)n2C)cs1,train,8,0,1,62270 +pos,POS-C001396,CC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4)ncn3)cccc2s1,train,9,0,1,537012 +pos,POS-C001397,CC(=O)Nc1nc2c(c(-c3ccccc3)c1C#N)CCCCC2,train,8,0,1,479255 +pos,POS-C001399,CC(=O)Nc1ncc(S(=O)(=O)NC(=O)c2ccccc2)s1,train,10,0,1,22753 +pos,POS-C001400,CC(=O)Nc1ncc(S(=O)(=O)NCC2CC2)s1,train,5,0,1,441815 +pos,POS-C001401,CC(=O)Nc1nnc(CC(=O)N/N=C/c2ccccc2)s1,train,5,0,1,451324 +pos,POS-C001402,CC(=O)Nc1nnc(CCCCCc2nnc(NC(C)=O)s2)s1,train,5,0,1,452426 +pos,POS-C001405,CC(=O)Nc1onc(C)c1-c1ccc(C)c(S(=O)(=O)NCc2ccc(Br)cc2)c1,train,5,0,1,281178 +pos,POS-C001407,CC(=O)Nc1sc2c(c1C(c1ccc(OC(F)F)cc1)N1CCOCC1)CCCC2,train,5,0,1,340529 +pos,POS-C001408,CC(=O)OC(C)(C)/C=C/C(=O)C(C)(O)C1C(O)CC2(C)C3CC=C(C(C)(C)C(=O)O)C(CC(=O)O)C3(C)C(=O)CC12C,train,5,0,1,411718 +pos,POS-C001409,CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)C1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C,train,5,0,1,418366 +pos,POS-C001410,CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)[C@@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C,train,5,0,1,554528 +pos,POS-C001412,CC(=O)OC(C)(C)C(=O)N1CCCCC(c2ccccc2)C1,train,5,0,1,476962 +pos,POS-C001414,CC(=O)OC(C)(C)C(=O)NCC1(N2CCOCC2)CCSCC1,train,8,0,1,154937 +pos,POS-C001418,CC(=O)OC(C)(C)C(=O)Nc1ccc2c(c1)N(C)S(=O)(=O)N2C,train,5,0,1,510740 +pos,POS-C001420,CC(=O)OC(CCCCCCCCCC(C)O)Cc1cc(O)cc(O)c1,train,5,0,1,327298 +pos,POS-C001421,CC(=O)OC(CCCCCCCCCC(C)O)Cc1cc(O)cc(O)c1C(=O)O,train,5,0,1,346943 +pos,POS-C001423,CC(=O)OC/C(=C/C(=O)O)CC[C@@H]1C(C)=CC(=O)[C@@H]2C(C)(C)CCC[C@@]12C,train,5,0,1,346337 +pos,POS-C001424,CC(=O)OC12CC(C)C(O)C1/C=C(/COC1OC(CO)C(O)C(O)C1O)CCC1C(/C=C(\C)C2=O)C1(C)C,train,8,0,1,401169 +pos,POS-C001426,CC(=O)OC1C(C)C2C(OC3OC(CO)C(O)C(O)C3O)OC=C(C(=O)O)C2C1OC(=O)c1ccccc1,train,8,0,1,380452 +pos,POS-C001427,CC(=O)OC1C(C)OC(OC2C(C)OC(OC3C(C)OC(c4c(O)cc(OC5OC(CO)C(O)C5O)c(C(=O)CCc5ccc(O)cc5)c4O)C(O)C3O)C(O)C2OC(=O)/C=C/c2ccc(O)cc2)C(O)C1O,train,5,0,1,424441 +pos,POS-C001428,CC(=O)OC1C(O)/C(C)=C\C2C(OC(=O)c3ccccc3)C(C)CC2(OC(C)=O)C(OC(C)=O)C(C)C=CC(C)(C)C1OC(C)=O,train,5,0,1,415336 +pos,POS-C001429,CC(=O)OC1C(O)CC2(C)C(CCC(C)C23Cc2c(O)cc(CO)c(C=O)c2O3)C1(C)C,train,5,0,1,382030 +pos,POS-C001430,CC(=O)OC1C(OC(=O)C(C)C)C2(CO)C(CC1(C)C)C1=CCC3C4(C)CCC(OC5OC(C)C(OC6OC(C(=O)O)C(O)C(OC7OC(CO)C(O)C(O)C7OC7OC(CO)C(O)C(O)C7O)C6O)C(O)C5O)C(C)(C)C4CCC3(C)C1(C)C(O)C2O,train,5,0,1,428074 +pos,POS-C001431,CC(=O)OC1C(OC(=O)c2ccccc2)C2C(=C(C)CCC2(C)C)C23CCC(C)(C2)C(=O)CC13,train,5,0,1,403773 +pos,POS-C001433,CC(=O)OC1C(OCCc2ccc(O)c(O)c2)OC(COC2OC(C)C(O)C(O)C2O)C(OC(=O)/C=C/c2ccc(O)c(O)c2)C1OC1OC(C)C(O)C(O)C1O,train,3,0,1,499313 +pos,POS-C001434,CC(=O)OC1C(c2ccccc2)CCC(c2ccccc2)C1O,train,5,0,1,288314 +pos,POS-C001435,CC(=O)OC1C=C(CO)C(=O)C(OC(=O)CC(C)C)C1C(C)C,train,5,0,1,471624 +pos,POS-C001436,CC(=O)OC1CC(=O)C2(C)C3CC4=C(OC(C)CC4=O)OC3(C)CCC2C1(C)C,train,5,0,1,360450 +pos,POS-C001437,CC(=O)OC1CC(C(C)(C)O)OC2CCC3(C)OC4=C(C(=O)C=C5C(C)C(OC(C)=O)C6(C)C(C)OC546)C(O)C3C12C,train,5,0,1,411470 +pos,POS-C001438,CC(=O)OC1CC(C)(C(=O)O)CC2C3=CC(=O)C4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6OC6OC(C(=O)O)C(O)C(O)C6O)C(C)(C)C5CCC4(C)C3(C)CCC12C,train,4,0,1,422174 +pos,POS-C001440,CC(=O)OC1CC2(C)C3=CCC4(C)C5C(O)C(O)C(C(C)C)C5(C)CCC4(C)C3CCC2C(C)(C)C1OC1OC(CO)C(O)C(O)C1O,train,5,0,1,418568 +pos,POS-C001441,CC(=O)OC1CC2C3(C)CCC(OC(=O)CC(=O)O)C(C)(C)C3CCC2(C)C2(C)CCC(C3(C)CCC(=O)O3)C12,train,5,0,1,554489 +pos,POS-C001443,CC(=O)OC1C[C@@]2(C)[C@@H](CC[C@@H](C)[C@]23Cc2c(O)cc4c(c2O3)CNC4=O)C(C)(C)[C@@H]1O,train,5,0,1,381619 +pos,POS-C001444,CC(=O)OC1N=C(c2ccccc2Cl)c2cc(Cl)ccc2NC1=O,train,5,0,1,156380 +pos,POS-C001445,CC(=O)OCC(=O)C1=CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@]12C,train,5,0,1,356538 +pos,POS-C001446,CC(=O)OCC(=O)NCCCOc1cccc(CN2CCCCC2)c1,train,16,0,1,536592 +pos,POS-C001447,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](Cl)C[C@@]21C,train,5,0,1,547717 +pos,POS-C001448,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(=O)C[C@@]21C,train,10,0,1,358361 +pos,POS-C001450,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,train,9,0,1,359532 +pos,POS-C001451,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C,train,5,0,1,548014 +pos,POS-C001452,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,train,11,0,1,360394 +pos,POS-C001456,CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C,train,13,0,1,388019 +pos,POS-C001457,CC(=O)OCC(=O)[C@@]12OC3(CCCC3)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C,train,16,0,1,400051 +pos,POS-C001458,CC(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,train,5,0,1,360336 +pos,POS-C001459,CC(=O)OCC(CCn1cnc2cnc(N)nc21)COC(C)=O,train,16,0,1,74286 +pos,POS-C001460,CC(=O)OCC(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)c1ccccc1,train,8,0,1,392260 +pos,POS-C001462,CC(=O)OCC1(C)C(OC(C)=O)CCC2(C)C1CC(OC(C)=O)C1(C)Oc3cc(-c4cccnc4)oc(=O)c3CC21,train,8,0,1,409136 +pos,POS-C001463,CC(=O)OCC12C(OC(C)=O)C(OC(C)=O)C3C(OC(C)=O)C14OC3(C)COC(=O)c1cccnc1CCC(C)C(=O)OC(C(OC(=O)c1ccccc1)C2OC(C)=O)C4(C)O,train,15,0,2,421605 +pos,POS-C001466,CC(=O)OCC1=CC(=O)CC2C1(C)CCC(C)C2(C)CCC(C)CC(=O)O,train,8,0,1,346895 +pos,POS-C001467,CC(=O)OCC1=CCC2C(C)(C)CCCC2(C)C12CCC(C)(CC(=O)O)O2,train,5,0,1,346908 +pos,POS-C001468,CC(=O)OCC1=CCC2C(C=C(C)C(=O)C3(OC(C)=O)CC(C)C(OC(=O)c4ccccc4)C3C1OC(C)=O)C2(C)C,train,5,0,1,413079 +pos,POS-C001471,CC(=O)OCC1OC(Oc2c(-c3ccc(O)cc3)oc3cc(OC4OC(CO)C(O)C(O)C4O)cc(O)c3c2=O)C(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)C(O)C1O,train,8,0,1,415168 +pos,POS-C001472,CC(=O)OCOC(=O)CN(CC(=O)OCOC(C)=O)c1ccccc1OCCOc1ccccc1N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O,train,7,0,1,555034 +pos,POS-C001473,CC(=O)OC[C@@]1(C)[C@@H]2C[C@H](OC(C)=O)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](O)[C@@H]3[C@@]2(C)CC[C@@H]1OC(C)=O,train,6,0,1,409130 +pos,POS-C001474,CC(=O)OC[C@@]12C(=O)C[C@@H](C)[C@]3(C[C@@H](c4ccoc4)OC3=O)[C@H]1CC[C@H](OC(C)=O)[C@]21CO1,train,8,0,1,494147 +pos,POS-C001475,CC(=O)OC[C@@]12C(=O)C[C@@H](C)[C@]3(C[C@@H](c4ccoc4)O[C@H]3OC(C)=O)[C@H]1CCC[C@]21CO1,train,5,0,1,370870 +pos,POS-C001476,CC(=O)OC[C@@]12[C@H](O)C[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@](C)(CO)C5CC[C@]43C)[C@@H]1CC(C)(C)[C@@H](OC(C)=O)[C@@H]2O,train,5,0,1,425527 +pos,POS-C001477,CC(=O)OC[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1,train,8,0,1,392368 +pos,POS-C001478,CC(=O)OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3[C@H](O)C(C)(C)C[C@H]4C5=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]8O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O)[C@H]8O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@](C)(CO)[C@@H]7CC[C@@]6(C)[C@]5(C)CC[C@@]34C)OC[C@@H]2O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O,train,5,0,1,428458 +pos,POS-C001481,CC(=O)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@@H]1O,train,5,0,1,351700 +pos,POS-C001482,CC(=O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O,train,5,0,1,99844 +pos,POS-C001483,CC(=O)OC[C@]1(C)[C@@H](OC(C)=O)CC[C@]2(C)C3Cc4c(cc(-c5cccnc5)oc4=O)O[C@]3(C)CC[C@@H]12,train,8,0,1,403444 +pos,POS-C001484,CC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)[C@@H]3[C@@H](O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1[C@@H](C)[C@H](C)C(=O)O[C@@H]([C@H](O)[C@@H]2OC(C)=O)[C@]4(C)O,train,8,0,1,410955 +pos,POS-C001485,CC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)[C@@H]3[C@@H](O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1[C@@H](C)[C@H](C)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@]4(C)O,train,8,0,1,555082 +pos,POS-C001486,CC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1[C@@H](C)[C@H](C)C(=O)O[C@@H]([C@H](O)[C@@H]2OC(C)=O)[C@]4(C)O,train,8,0,1,555074 +pos,POS-C001487,CC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1[C@@H](C)[C@H](C)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@]4(C)O,train,8,0,1,416019 +pos,POS-C001488,CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1CCC(C)C(=O)O[C@@H]([C@H](OC(=O)c1ccoc1)[C@@H]2OC(C)=O)C4(C)O,train,8,0,1,420046 +pos,POS-C001490,CC(=O)O[C@@H](C[C@@H](C)C1=C2C[C@H](O)[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1)[C@H]1OC1(C)C,train,7,0,1,411924 +pos,POS-C001491,CC(=O)O[C@@H](C[C@@H](C)C1=C2C[C@H](O)[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1=O)[C@H]1OC1(C)C,train,8,0,1,411853 +pos,POS-C001493,CC(=O)O[C@@H]1C(=O)C(C)=C(CCC(C)CC(=O)O)[C@@]2(C)CCCC(C)(C)C12,train,5,0,1,346923 +pos,POS-C001495,CC(=O)O[C@@H]1C(O)C[C@@]2(C)C(CC[C@@H](C)C23Cc2c(O)cc4c(c2O3)CNC4=O)C1(C)C,train,5,0,1,381614 +pos,POS-C001496,CC(=O)O[C@@H]1C=C2[C@H](CC[C@@]3(C)[C@@]2(O)CC[C@H]2Cc4c([nH]c5ccccc45)[C@@]23C)O[C@@H]1C(C)(C)O,train,7,0,1,403887 +pos,POS-C001497,CC(=O)O[C@@H]1CC2C(/C=C(\C)C(=O)[C@@]3(O)C[C@@H](C)[C@H](OC(=O)c4ccccc4)C3/C=C/1C)C2(C)C,train,5,0,1,553525 +pos,POS-C001498,CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2C(=O)C=C2[C@@H]4[C@@H](C)[C@H](C)CC[C@]4(C)CC[C@]23C)[C@@]1(C)C(=O)O,train,4,0,1,411841 +pos,POS-C001499,CC(=O)O[C@@H]1C[C@@]23C[C@@]24CC[C@H](OC2OC[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@@H]4CC[C@H]3[C@]2(C)CC3OC4(C[C@@H](C)C3[C@@]12C)OCC1(C)OC14,train,5,0,1,417541 +pos,POS-C001500,CC(=O)O[C@@H]1C[C@@]23C[C@@]24CC[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@@H]4CC[C@H]3[C@]2(C)C[C@@H]3O[C@]4(C[C@@H](C)[C@@H]3[C@@]12C)OC[C@@]1(C)O[C@@H]41,train,5,0,1,417557 +pos,POS-C001501,CC(=O)O[C@@H]1C[C@H]2C(=O)C=C3[C@H](CC[C@]4(C)[C@@H]([C@@](C)(O)[C@H](O)CCC(C)(C)O)CC[C@@]34O)[C@@]2(C)C[C@@H]1O,train,8,0,1,404620 +pos,POS-C001505,CC(=O)O[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2c(-c3ccc(O)cc3)oc3cc(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)cc(O)c3c2=O)O[C@H]1C,train,8,0,1,402934 +pos,POS-C001506,CC(=O)O[C@@H]1[C@@H](O)[C@H](C)O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(=O)cc(-c5ccc(O)c(O)c5)oc4c3)O[C@H](C(=O)O)[C@@H](O)[C@@H]2O)[C@@H]1O,train,5,0,1,402580 +pos,POS-C001508,CC(=O)O[C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O[C@H]4[C@H](O[C@H]5CC[C@@]6(C)C(CC[C@]7(C)C6CC=C6[C@@H]8CC(C)(C)CC[C@]8(C(=O)O)CC[C@]67C)[C@]5(C)CO)O[C@H](CO)[C@@H](O)[C@@H]4O)OC[C@@H](O)[C@@H]3O)O[C@H]2C)OC[C@H]1O,train,8,0,1,425882 +pos,POS-C001510,CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@H](O)[C@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)O[C@H]1C,train,5,0,1,376196 +pos,POS-C001512,CC(=O)O[C@@H]1[C@H](OC(C)=O)C[C@@]2(C)C(CC[C@@H](C)[C@]23Cc2c(O)cc4c(c2O3)CN([C@@H](CCC(=O)O)C(=O)O)C4=O)C1(C)C,train,8,0,1,411197 +pos,POS-C001513,CC(=O)O[C@@H]1[C@H](O[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@H](OC(=O)[C@]23CCC(C)(C)C[C@H]2C2=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@@](C)(C=O)C5CC[C@@]4(C)[C@]2(C)C[C@H]3O)O[C@@H]1C,train,4,0,1,428407 +pos,POS-C001514,CC(=O)O[C@@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](OC(=O)[C@]23CCC(C)(C)C[C@H]2C2=CCC4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(C(=O)O)C5CC[C@@]4(C)[C@]2(C)CC3)O[C@@H]1C,train,4,0,1,428232 +pos,POS-C001515,CC(=O)O[C@@H]1[C@H]2[C@@H](OC(=O)c3ccccc3)[C@@H](C)C[C@]2(O)[C@H](OC(C)=O)[C@@]2(C)[C@@H]3CC(C)(C)C(=O)[C@]3(OC(C)=O)C[C@@]12C,train,5,0,1,413094 +pos,POS-C001516,CC(=O)O[C@@H]1c2c(C)coc2C(=O)[C@@]23O[C@@H]2CC[C@H](C)[C@@]13C,train,8,0,1,469666 +pos,POS-C001519,CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C,train,5,0,1,499957 +pos,POS-C001520,CC(=O)O[C@@]12CO[C@@H]1C[C@H](O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C,train,8,0,1,424918 +pos,POS-C001521,CC(=O)O[C@H](C[C@@H](C)[C@H]1C(=O)[C@H](O)[C@@]2(C)[C@@H]3CCC4C(C)(C)[C@@H](O[C@@H]5OC[C@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]12C)[C@@H]1OC1(C)C,train,3,0,1,417572 +pos,POS-C001522,CC(=O)O[C@H](C[C@@H](C)[C@H]1C(=O)[C@H](O)[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]12C)[C@@H]1OC1(C)C,train,5,0,1,417589 +pos,POS-C001523,CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](O)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O,train,5,0,1,409202 +pos,POS-C001524,CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O,train,18,0,1,423137 +pos,POS-C001525,CC(=O)O[C@H]1C(=O)[C@]2(C)C(O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](O)C(C)=C1C2(C)C,train,4,0,1,409217 +pos,POS-C001526,CC(=O)O[C@H]1C(=O)[C@]2(C)[C@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C,train,5,0,1,423142 +pos,POS-C001527,CC(=O)O[C@H]1CC(C)(C)CC2[C@]13CO[C@@]21CCC2[C@@]4(C)CC[C@H](O[C@@H]5OC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@](C)(CO)C4CC[C@@]2(C)[C@]1(C)C[C@H]3O,train,8,0,1,557069 +pos,POS-C001529,CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(c4cccnc4)=CC[C@@H]32)C1,train,12,0,1,388619 +pos,POS-C001530,CC(=O)O[C@H]1CC[C@@]2(C)C(CC[C@@H](C)[C@]23Cc2c(O)cc4c(c2O3)CN([C@@H](CCC(=O)O)C(=O)O)C4=O)C1(C)C,train,8,0,1,498201 +pos,POS-C001531,CC(=O)O[C@H]1CC[C@H](C)[C@@]2(C)[C@H](OC(C)=O)c3c(C)coc3C(=O)[C@H]12,train,5,0,1,266336 +pos,POS-C001532,CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)Oc5oc(C)cc(=O)c5C[C@H]4[C@]3(C)CC[C@H]2C1(C)C,train,8,0,1,401020 +pos,POS-C001533,CC(=O)O[C@H]1C[C@@H]2C(=O)O[C@H](c3ccoc3)C[C@@]2(C)[C@@H]2C[C@@H]3C[C@@H](C(=O)O3)[C@@H]12,train,4,0,1,319195 +pos,POS-C001534,CC(=O)O[C@H]1C[C@@]2(C)[C@@H](C[C@H]1O)C(=O)C=C1[C@@H]2CC[C@]2(C)[C@@H]([C@@](C)(O)[C@H](O)CCC(C)(C)O)CC[C@@]12O,train,5,0,1,404641 +pos,POS-C001535,CC(=O)O[C@H]1C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)O[C@H](C)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,train,4,0,1,424511 +pos,POS-C001537,CC(=O)O[C@H]1Cc2c(cc3oc(C)cc(=O)c3c2O)OC1(C)C,train,8,0,1,173692 +pos,POS-C001538,CC(=O)O[C@H]1Cc2cc3c(cc2[C@H]2N(C)Cc4c(ccc5c4OCO5)[C@@]12C)OCO3,train,8,0,1,353033 +pos,POS-C001539,CC(=O)O[C@H]1Cc2ccccc2N(C(N)=O)c2ccccc21,train,5,0,1,164774 +pos,POS-C001540,CC(=O)O[C@H]1[C@H](C)[C@@H](O)[C@H]2[C@@H]1C=C(C(=O)O)[C@H]1C[C@@H]3[C@H]([C@H]21)[C@H]1C(=O)O[C@@H]2CC[C@@]3(C)O[C@]1(O)[C@@H]2C,train,8,0,1,389118 +pos,POS-C001542,CC(=O)O[C@H]1[C@H](OCCc2ccc(O)c(O)c2)O[C@H](CO)[C@@H](OC(=O)/C=C/c2ccc(O)c(O)c2)[C@@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O,train,4,0,1,409254 +pos,POS-C001543,CC(=O)O[C@H]1[C@H](OCCc2ccc(O)c(O)c2)O[C@H](COC(=O)/C=C/c2ccc(O)c(O)c2)[C@@H](O)[C@@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O,train,5,0,1,409249 +pos,POS-C001545,CC(=O)O[C@H]1[C@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]([C@@]6(C)CC[C@@H](C(C)(C)O)O6)[C@@H](O)C[C@@]3(C)[C@@H]5C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]4C2(C)C)OC[C@@H](OC(C)=O)[C@@H]1O,train,5,0,1,422665 +pos,POS-C001546,CC(=O)O[C@H]1[C@H]2O[C@]23[C@@H]2CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]2CC[C@]3(C)[C@H]1c1ccc(=O)oc1,train,5,0,1,388944 +pos,POS-C001547,CC(=O)O[C@H]1[C@H]2O[C@]23[C@@H]2CC[C@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]2CC[C@]3(C)[C@H]1c1ccc(=O)oc1,train,10,0,1,496465 +pos,POS-C001549,CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C,train,13,0,1,359483 +pos,POS-C001550,CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C,train,13,0,1,371440 +pos,POS-C001551,CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C,train,5,0,1,547895 +pos,POS-C001552,CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C,train,16,0,1,406614 +pos,POS-C001553,CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,train,10,0,1,549681 +pos,POS-C001554,CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C,train,5,0,1,372210 +pos,POS-C001555,CC(=O)Oc1c(/C=N/N(C)c2ccccc2)sc2ccccc12,train,5,0,1,203976 +pos,POS-C001557,CC(=O)Oc1c(C)cc(OCC(O)CNC(C)C)c(C)c1C,train,24,0,1,196926 +pos,POS-C001559,CC(=O)Oc1cc(C)cc2oc(=O)c(CC(=O)NCc3c(F)cccc3Cl)c(C)c12,train,5,0,1,329905 +pos,POS-C001560,CC(=O)Oc1cc(O)c(I)c2oc(C)cc(=O)c12,train,5,0,1,35291 +pos,POS-C001561,CC(=O)Oc1cc2c(s1)CCN(C(C(=O)C1CC1)c1ccccc1F)C2,train,40,0,1,282033 +pos,POS-C001563,CC(=O)Oc1ccc(-c2oc3cc(OC(C)=O)cc(O)c3c(=O)c2OC(C)=O)cc1,train,8,0,1,303834 +pos,POS-C001564,CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1,train,16,0,1,330929 +pos,POS-C001565,CC(=O)Oc1ccc(C)cc1NC(=O)CC1SC(NN=C2CCCCC2)=NC1=O,train,5,0,1,539961 +pos,POS-C001566,CC(=O)Oc1ccc(C2(c3ccc(OC(C)=O)cc3)C(=O)Nc3ccccc32)cc1,train,30,0,1,362070 +pos,POS-C001567,CC(=O)Oc1ccc(Cn2cnc3cc4ccccc4cc32)cc1,train,16,0,1,537176 +pos,POS-C001568,CC(=O)Oc1ccc(N(C(C)=O)S(=O)(=O)c2cccs2)cc1,train,5,0,1,59980 +pos,POS-C001570,CC(=O)Oc1ccc(N2C(=O)C3C4C=CC(CC4)C3C2=O)cc1,train,5,0,1,208311 +pos,POS-C001571,CC(=O)Oc1ccc(NC(=O)CCC2CCCCC2)c(C(=O)O)c1,train,5,0,1,230004 +pos,POS-C001572,CC(=O)Oc1ccc2c(=O)c(-c3ccccc3)c(C)oc2c1C,train,8,0,1,478053 +pos,POS-C001573,CC(=O)Oc1ccc2c(=O)c(-c3cnn(-c4ccccc4)c3)c(C(F)(F)F)oc2c1C,train,5,0,1,328060 +pos,POS-C001574,CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cc(C(=O)O)ccc21,train,16,0,1,373317 +pos,POS-C001575,CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2ccc(C(=O)O)cc21,train,5,0,1,373325 +pos,POS-C001576,CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2ccccc21,train,5,0,1,548424 +pos,POS-C001577,CC(=O)Oc1cccc(C(=O)Nc2nnc(C3CCCC3)s2)c1,train,8,0,1,131116 +pos,POS-C001578,CC(=O)Oc1ccccc1-n1c(C)nc(=O)c(-c2ccccc2)c1C,train,8,0,1,277934 +pos,POS-C001581,CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C,train,16,0,1,400158 +pos,POS-C001583,CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,train,13,0,1,344203 +pos,POS-C001584,CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C,train,10,0,1,346255 +pos,POS-C001585,CC(=O)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]12C,train,13,0,1,488698 +pos,POS-C001586,CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C,train,5,0,1,326986 +pos,POS-C001587,CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C,train,5,0,1,326165 +pos,POS-C001589,CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O,train,13,0,1,386098 +pos,POS-C001591,CC(=O)c1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O,train,8,0,1,156585 +pos,POS-C001593,CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(CCCCNC(=O)COc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cn3)nc2n(C2CCCC2)c1=O,train,4,0,1,421574 +pos,POS-C001595,CC(=O)c1c(C)cc2cccc(O)c2c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,train,5,0,1,261093 +pos,POS-C001597,CC(=O)c1c(C)nn(CC(O)COc2ccc3cc(Br)ccc3c2)c1C,train,5,0,1,284020 +pos,POS-C001600,CC(=O)c1c(N2CCCC2)nc(=S)n(-c2ccccc2)c1C,train,6,0,1,176632 +pos,POS-C001601,CC(=O)c1c(N2CCOCC2)nc(=O)n(-c2ccccc2)c1C,train,8,0,1,175781 +pos,POS-C001603,CC(=O)c1c(Nc2ccc(Cl)cc2)[nH]c2c(Br)ccc(Cl)c2c1=O,train,4,0,1,155811 +pos,POS-C001604,CC(=O)c1c(O)c(C)c(-c2ccccc2)n(-c2ccccc2)c1=O,train,8,0,1,276988 +pos,POS-C001605,CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)N)C(=O)[C@@]12C,train,8,0,1,208553 +pos,POS-C001606,CC(=O)c1c(O)cc(=O)n(-c2ccccc2)c1-c1ccc(C)cc1,train,8,0,1,276970 +pos,POS-C001609,CC(=O)c1cc(Cl)ccc1Oc1cc(=O)n(C)c(=O)n1C,train,5,0,1,58925 +pos,POS-C001610,CC(=O)c1cc2c(CO)cc(O)cc2oc1=O,train,5,0,1,22090 +pos,POS-C001611,CC(=O)c1ccc(C(=O)N2CCC(n3c(C)nc4ccccc43)C2)cc1,train,8,0,1,311133 +pos,POS-C001612,CC(=O)c1ccc(C(=O)NCCn2ccc3ccoc3c2=O)cc1,train,5,0,1,204460 +pos,POS-C001613,CC(=O)c1ccc(C(=O)Nc2ccccc2-c2ccccc2)cc1,train,5,0,1,304493 +pos,POS-C001614,CC(=O)c1ccc(C)cc1NC(C(N)=O)c1c(Cl)cccc1Cl,train,5,0,1,163230 +pos,POS-C001615,CC(=O)c1ccc(CCNC(=O)COc2ccc(Cl)cc2)s1,train,5,0,1,516688 +pos,POS-C001616,CC(=O)c1ccc(CCNC(=O)NCCOc2ccccc2)s1,train,8,0,1,180242 +pos,POS-C001618,CC(=O)c1ccc(CCNC(=O)c2c(F)cccc2Cl)s1,train,5,0,1,85191 +pos,POS-C001619,CC(=O)c1ccc(CCNS(=O)(=O)CCc2ccccc2)s1,train,5,0,1,140856 +pos,POS-C001620,CC(=O)c1ccc(CCNS(=O)(=O)Cc2cccc(C)c2)s1,train,8,0,1,140861 +pos,POS-C001621,CC(=O)c1ccc(N/N=C(/C(N)=O)C2=NC(C)(C)Cc3ccccc32)cc1,train,8,0,1,313703 +pos,POS-C001622,CC(=O)c1ccc(N2CCN(C(=O)C3CCN(c4cc5c(nn4)CCC5)CC3)CC2)cc1,train,7,0,1,380821 +pos,POS-C001623,CC(=O)c1ccc(N2CCN(C(=O)C3CN(c4cc(-n5cccn5)ncn4)C3)CC2)cc1,train,5,0,1,355328 +pos,POS-C001624,CC(=O)c1ccc(N2CCN(C(=O)c3cc(N4CCCC4)ncn3)CC2)cc1,train,8,0,1,320573 +pos,POS-C001625,CC(=O)c1ccc(N2CCN(C(=O)c3cccc(N4CCCS4(=O)=O)c3)CC2)cc1,train,8,0,1,339778 +pos,POS-C001626,CC(=O)c1ccc(N2CCN(C(=O)c3ccnc(OC4CCCC4)c3)CC2)cc1,train,5,0,1,547552 +pos,POS-C001628,CC(=O)c1ccc(NC(=O)COc2cccc3ccc(N4CCCC4)nc23)cc1,train,8,0,1,492065 +pos,POS-C001632,CC(=O)c1ccc(NC(=O)c2c[nH]c3ccc(Cl)cc3c2=O)cc1,train,5,0,1,198836 +pos,POS-C001633,CC(=O)c1ccc(NC(=O)c2cc(N3CCOCC3)ncn2)cc1,train,8,0,1,172582 +pos,POS-C001634,CC(=O)c1ccc(NC(=O)c2ccn(C(=O)OCC(C)C)n2)cc1,train,5,0,1,176340 +pos,POS-C001635,CC(=O)c1ccc(NC(=O)c2ccnc(OC3CCOCC3)c2)cc1,train,8,0,1,253169 +pos,POS-C001636,CC(=O)c1ccc(O)c(CCO)c1,train,4,0,1,502804 +pos,POS-C001637,CC(=O)c1ccc(OCC(=O)N2CCN(C)CC2)cc1,train,8,0,1,105887 +pos,POS-C001639,CC(=O)c1ccc(OCC(O)CSc2ccccn2)cc1,train,8,0,1,132640 +pos,POS-C001640,CC(=O)c1ccc(S(=O)(=O)N2CC(Cn3cncn3)C2)cc1,train,5,0,1,67328 +pos,POS-C001641,CC(=O)c1ccc(S(=O)(=O)N2CCC(Oc3ncccn3)C2)cc1,train,5,0,1,131433 +pos,POS-C001643,CC(=O)c1ccc(S(=O)(=O)N2CCn3nc(C4CC4)cc3C2)cc1,train,8,0,1,176177 +pos,POS-C001645,CC(=O)c1ccc2[nH]cc(/C=N/NC(=O)c3ccncc3)c2c1,train,8,0,1,160002 +pos,POS-C001647,CC(=O)c1ccc2c(c1)N(CCCN1CCC(CCO)CC1)c1ccccc1S2,train,13,0,1,370140 +pos,POS-C001649,CC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1cc3c(cc1Br)OCO3)N2,train,5,0,1,304734 +pos,POS-C001650,CC(=O)c1ccc2c(c1)[C@H](NC(=O)c1ccc(F)c(Cl)c1)[C@H](O)C(C)(C)O2,train,5,0,1,279109 +pos,POS-C001651,CC(=O)c1ccc2c(c1)c1cc(C(C)=O)ccc1n2CCNC(C)C,train,18,0,1,317404 +pos,POS-C001654,CC(=O)c1cccc(NC(=O)C(C)(c2ccccc2)c2ccccc2)c1,train,8,0,1,350381 +pos,POS-C001657,CC(=O)c1cccc(NC(=O)CC(C)n2nc(C)nc2C)c1,train,5,0,1,519651 +pos,POS-C001658,CC(=O)c1cccc(NC(=O)CCCS(=O)(=O)c2ccccc2)c1,train,5,0,1,474084 +pos,POS-C001662,CC(=O)c1cccc(NC(=O)Cn2nc(-c3cc(C)ccc3C)c3c(c2=O)CCCC3)c1,train,8,0,1,495745 +pos,POS-C001663,CC(=O)c1cccc(NC(=O)Nc2cccc(-c3ccc(N4CCCC4)nn3)c2)c1,train,8,0,1,352708 +pos,POS-C001664,CC(=O)c1cccc(NC(=O)c2cc(=O)c(OCc3ccccc3)cn2C)c1,train,5,0,1,331701 +pos,POS-C001668,CC(=O)c1cccc(NC(=O)c2cccnc2OC2CCSC2)c1,train,5,0,1,210685 +pos,POS-C001669,CC(=O)c1cccc(NC(=O)c2csc3c2CCC(C)C3)c1,train,8,0,1,215421 +pos,POS-C001670,CC(=O)c1cccc(NC(=O)c2ncc(-c3ccccc3)o2)c1,train,5,0,1,200320 +pos,POS-C001671,CC(=O)c1cccc(NC(=S)NC(=O)c2cccs2)c1,train,5,0,1,58073 +pos,POS-C001674,CC(=O)c1cccc(S(=O)(=O)N2CCCC(c3ccn(C)n3)C2)c1,train,8,0,1,183812 +pos,POS-C001677,CC(=O)c1cn(CC(=O)N[C@@H](CC(C)C)C(=O)O)c2ccccc12,train,5,0,1,224811 +pos,POS-C001678,CC(=O)c1cn(CC(=O)N[C@@H](Cc2ccccc2)C(=O)O)c2ccccc12,train,5,0,1,308736 +pos,POS-C001679,CC(=O)c1cn(CC(=O)N[C@H](CCCNC(N)=O)C(=O)O)c2ccccc12,train,5,0,1,475706 +pos,POS-C001681,CC(=O)c1cn(CCC(=O)N[C@@H](Cc2ccccc2)C(=O)O)c2ccccc12,train,5,0,1,334177 +pos,POS-C001683,CC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1NC1CCC(CN(C)C)CC1,train,5,0,1,378697 +pos,POS-C001686,CC(=O)c1nn(-c2ccc(F)cc2)cc1C(=O)c1cccs1,train,8,0,1,116559 +pos,POS-C001687,CC(=O)c1nn(-c2cccc(C)c2)cc1C(=O)c1cccc(Br)c1,train,5,0,1,239739 +pos,POS-C001689,CC(=O)c1nn(-c2ccccc2)cc1C(=O)c1cccc2ccccc12,train,5,0,1,328341 +pos,POS-C001690,CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(-c3cnc(C)nc3)cc12,train,5,0,1,383750 +pos,POS-C001691,CC(=O)c1nnc(-c2ccc(C)cc2)n1Nc1ccc(C)cc1,train,5,0,1,211496 +pos,POS-C001693,CC(=O)c1nnc(-c2nc3ccccc3s2)n1Nc1ccc(C)cc1,train,5,0,1,202538 +pos,POS-C001696,CC(=O)c1sc(NC(=O)CCCSc2ccc(F)cc2)nc1C,train,5,0,1,130516 +pos,POS-C001697,CC(=O)c1sc(NC(=O)c2ccc3c(c2)CCCC3)nc1C,train,4,0,1,523716 +pos,POS-C001699,CC(=O)c1sc(Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)nc1C,train,8,0,1,172772 +pos,POS-C001700,CC(=O)c1sc2nc(C)c3c(c2c1N)CC(C)(O)C(C(C)=O)C3c1ccccc1,train,7,0,1,353476 +pos,POS-C001702,CC(=O)n1cc(C[C@H]2CCCN2C)c2cc(Br)ccc21,train,8,0,1,136486 +pos,POS-C001703,CC(C#N)CN(C)C(=O)c1csc(Nc2cc(F)cc(F)c2)n1,train,7,0,1,87352 +pos,POS-C001705,CC(C(=O)N(C)C1CCCCC1)S(=O)(=O)c1ccccn1,train,8,0,1,110335 +pos,POS-C001706,CC(C(=O)N(C)C1CCCCC1)n1cnc2c1CCNC21CCOCC1,train,8,0,1,301861 +pos,POS-C001708,CC(C(=O)N(C)[C@H]1CCO[C@@H]1c1cccnc1)n1cnc2c(N)ncnc21,train,5,0,1,530724 +pos,POS-C001709,CC(C(=O)N/N=C/c1ccc(N(C)C)c(Br)c1)N(c1ccccc1)S(C)(=O)=O,train,5,0,1,535067 +pos,POS-C001710,CC(C(=O)N1CC(=O)Nc2cc(C(F)(F)F)ccc21)N1CCCC2(CCN(C)CC2)C1,train,7,0,1,344093 +pos,POS-C001711,CC(C(=O)N1CC2CN(c3ncccn3)CC2C1)n1cccn1,train,8,0,1,463422 +pos,POS-C001712,CC(C(=O)N1CCC(COc2ccc(C(C)(C)C)nn2)C1)n1cccn1,train,8,0,1,270639 +pos,POS-C001713,CC(C(=O)N1CCC(Nc2cccn3ncnc23)CC1)c1ccccc1,train,8,0,1,290373 +pos,POS-C001717,CC(C(=O)N1CCCCCC1)N1CCCN(Cc2nccn2C(C)C)CC1,train,8,0,1,327654 +pos,POS-C001718,CC(C(=O)N1CCCN(CC(=O)O)CC1)c1ccccc1,train,8,0,1,148205 +pos,POS-C001719,CC(C(=O)N1CCCN(S(C)(=O)=O)CC1)n1cccn1,train,8,0,1,32710 +pos,POS-C001720,CC(C(=O)N1CCCc2cccc(O)c21)n1cncn1,train,8,0,1,510106 +pos,POS-C001721,CC(C(=O)N1CCN(C(=O)OC(C)(C)C)CC1)c1ccccc1,train,5,0,1,477182 +pos,POS-C001722,CC(C(=O)N1CCN(C(=O)c2ccco2)CC1)N1C[C@@H](N)[C@H](c2ccccc2)C1,train,8,0,1,343381 +pos,POS-C001723,CC(C(=O)N1CCN(Cc2ccccc2)CC1)c1ccccc1,train,5,0,1,292193 +pos,POS-C001725,CC(C(=O)N1CCOCC1)N1c2cccc3cccc(c23)S1(=O)=O,train,8,0,1,171790 +pos,POS-C001726,CC(C(=O)N1CCc2ccc(O)cc2C1)n1cccn1,train,8,0,1,96155 +pos,POS-C001728,CC(C(=O)N1C[C@@H](C(=O)O)[C@H](c2ccccc2)C1)S(C)(=O)=O,train,5,0,1,105022 +pos,POS-C001729,CC(C(=O)N1C[C@@H](N)[C@H](c2ccccc2)C1)S(C)(=O)=O,train,8,0,1,75316 +pos,POS-C001732,CC(C(=O)N1c2ccncc2N2CCC1C2)C1CC1,train,8,0,1,459077 +pos,POS-C001733,CC(C(=O)NC(C)(C)C(=O)Nc1ccccc1)c1c(F)cccc1F,train,5,0,1,251515 +pos,POS-C001734,CC(C(=O)NC(N)=O)N1CCCC(c2n[nH]c(C3CC3)n2)C1,train,8,0,1,455479 +pos,POS-C001735,CC(C(=O)NC1(C#N)CCCCC1)n1nc(C(F)(F)F)ccc1=O,train,5,0,1,513685 +pos,POS-C001736,CC(C(=O)NC1CC1)N1CCN(CCc2nc(-c3ccccc3)no2)CC1,train,8,0,1,298169 +pos,POS-C001738,CC(C(=O)NC1CCCCC1)(c1ccccc1)c1ccccc1,train,8,0,1,320924 +pos,POS-C001740,CC(C(=O)NC1CCN(CC(=O)N(C)C)CC1)c1ccc2c(c1)OCO2,train,8,0,1,270249 +pos,POS-C001741,CC(C(=O)NC1CCN(CC(F)(F)F)CC1)n1cccn1,train,8,0,1,49963 +pos,POS-C001742,CC(C(=O)NC1CCc2cc(Cl)ccc21)N1C(=O)C2CCCCC2C1=O,train,5,0,1,539581 +pos,POS-C001744,CC(C(=O)NCC1CCOCC1)n1nc2c(cc1=O)CCC2,train,10,0,2,150710 +pos,POS-C001745,CC(C(=O)NCCC1=CCCCC1)n1nc(C(F)(F)F)ccc1=O,train,8,0,1,141648 +pos,POS-C001747,CC(C(=O)NCCCN1CCCC1=O)n1nc2c(cc1=O)CCC2,train,8,0,1,193375 +pos,POS-C001748,CC(C(=O)NCCc1ccc(Cl)cc1)n1nc2c(cc1=O)CCC2,train,5,0,1,216131 +pos,POS-C001750,CC(C(=O)NCCn1cccc1)n1nc(C(F)(F)F)ccc1=O,train,5,0,1,63590 +pos,POS-C001751,CC(C(=O)NCc1ccc(C(=O)N2CCOCC2)cc1)N1CCc2ccccc21,train,8,0,1,547506 +pos,POS-C001753,CC(C(=O)NCc1cccc(O)c1)N1CCN(C)CC1,train,8,0,1,112267 +pos,POS-C001754,CC(C(=O)NCc1ccccc1F)n1nc(C2CC2)ccc1=O,train,5,0,1,170985 +pos,POS-C001755,CC(C(=O)NCc1cccnc1N(C)C)n1nc2c(cc1=O)CCC2,train,8,0,1,229435 +pos,POS-C001756,CC(C(=O)NCc1cccs1)n1nnc2ccccc2c1=O,train,10,0,1,88273 +pos,POS-C001757,CC(C(=O)NCc1ccncc1)n1nc(C(F)(F)F)ccc1=O,train,8,0,1,509431 +pos,POS-C001758,CC(C(=O)N[C@H]1CCOc2c(F)cccc21)c1c(F)cccc1F,train,5,0,1,203669 +pos,POS-C001759,CC(C(=O)Nc1c2c(cc3c1CCC3)CCC2)N1CCOCC1,train,8,0,1,536156 +pos,POS-C001760,CC(C(=O)Nc1cc(C#N)ccc1CCCC(=O)O)c1ccc(F)c2ccccc12,train,5,0,1,362920 +pos,POS-C001762,CC(C(=O)Nc1cc(Cl)ccc1Oc1ccccc1)N(c1ccccc1)S(C)(=O)=O,train,5,0,1,332370 +pos,POS-C001763,CC(C(=O)Nc1cc(OCc2ccccc2)ncn1)n1nc(C2CC2)ccc1=O,train,5,0,1,311671 +pos,POS-C001764,CC(C(=O)Nc1cc([N+](=O)[O-])ccc1Cl)N(C)CC1CCCC1O,train,8,0,1,147755 +pos,POS-C001766,CC(C(=O)Nc1ccc2c(c1)N(C)S(=O)(=O)N2C)c1ccccc1,train,8,0,1,176206 +pos,POS-C001768,CC(C(=O)Nc1ccc2c(c1F)CCNC2)c1ccccc1F,train,8,0,1,209198 +pos,POS-C001769,CC(C(=O)Nc1cccc(-n2ccc(C(=O)O)n2)c1)S(C)(=O)=O,train,5,0,1,64434 +pos,POS-C001770,CC(C(=O)Nc1cccc(OC(F)F)c1)n1nc2c(cc1=O)CCC2,train,5,0,1,166429 +pos,POS-C001772,CC(C(=O)Nc1ccccc1C#N)N1C(=O)c2ccccc2C1=O,train,5,0,1,199250 +pos,POS-C001773,CC(C(=O)Nc1ccccc1C(=O)N1CCOCC1)N(c1ccccc1)S(C)(=O)=O,train,8,0,1,320286 +pos,POS-C001774,CC(C(=O)Nc1ccccc1C(F)(F)F)N1CCCN(Cc2nccn2C(C)C)CC1,train,8,0,1,491081 +pos,POS-C001776,CC(C(=O)Nc1ccccc1Cl)n1nc(C2CC2)ccc1=O,train,5,0,1,125582 +pos,POS-C001777,CC(C(=O)Nc1ccncc1)N1C(=O)C2C3CCC(O3)C2C1=O,train,8,0,1,131205 +pos,POS-C001779,CC(C(=O)Nc1cnc2c(F)cccc2c1)C1CCC(=O)N1,train,5,0,1,126457 +pos,POS-C001781,CC(C(=O)Nc1cnn(C)c1)n1nc(C(F)(F)F)ccc1=O,train,10,0,2,505364 +pos,POS-C001782,CC(C(=O)Nc1n[nH]c(CCC2CCCC2)n1)n1cccc1,train,8,0,1,151413 +pos,POS-C001784,CC(C(=O)Nc1ncccc1O)n1nc2c(cc1=O)CCC2,train,5,0,1,457626 +pos,POS-C001786,CC(C(=O)Nc1nccs1)N1CCC(CO)CC1,train,8,0,1,32033 +pos,POS-C001787,CC(C(=O)Nc1nnc(CCc2ccccc2)s1)n1cnnn1,train,5,0,1,64717 +pos,POS-C001789,CC(C(=O)O)C1CCC(=O)N1,train,5,0,1,431504 +pos,POS-C001790,CC(C(=O)O)N(Cc1cccnc1)S(=O)(=O)c1ccsc1,train,5,0,1,42280 +pos,POS-C001791,CC(C(=O)O)N1CCCCC1=O,train,8,0,1,501773 +pos,POS-C001792,CC(C(=O)O)N1CCN(C(=O)OC(C)(C)C)CC1,train,5,0,1,33378 +pos,POS-C001793,CC(C(=O)O)N1CCN(C(C)C(=O)NC2CC2)CC1,train,8,0,1,53300 +pos,POS-C001794,CC(C(=O)O)N1CCN(S(=O)(=O)N2CCN(C)CC2)CC1,train,8,0,1,33984 +pos,POS-C001795,CC(C(=O)O)N1CCN(c2cc(F)ccc2F)CC1,train,8,0,1,45022 +pos,POS-C001799,CC(C(=O)O)N1CCc2ccccc2C1,train,8,0,1,28221 +pos,POS-C001800,CC(C(=O)O)c1ccc(C(=O)c2ccccc2)s1,train,5,0,1,58428 +pos,POS-C001803,CC(C(=O)O)c1ccc2c(c1)Cc1cccnc1O2,train,12,0,1,86387 +pos,POS-C001806,CC(C(=O)O)c1cn(C)c2ccccc12,train,5,0,1,449581 +pos,POS-C001807,CC(C(=O)O)c1cnc2ccccc2c1,train,8,0,1,23000 +pos,POS-C001808,CC(C(=O)O)c1cnn(C)c1,train,8,0,1,557736 +pos,POS-C001809,CC(C(=O)O)c1ncccc1F,train,5,0,1,502308 +pos,POS-C001810,CC(C(=O)O)n1cc(Cl)c(C2CC2)n1,train,8,0,1,439907 +pos,POS-C001813,CC(C(=O)O)n1cccn1,train,8,0,1,430562 +pos,POS-C001814,CC(C(=O)O)n1ccnc1-c1ccccc1,train,8,0,1,24237 +pos,POS-C001815,CC(C(=O)O)n1cnc2ccccc21,train,8,0,1,366 +pos,POS-C001816,CC(C(=O)O)n1nc(C(F)(F)F)c2c1CCC2,train,8,0,1,1262 +pos,POS-C001817,CC(C(=O)O)n1nc(C(F)(F)F)cc1C1CC1,train,8,0,1,1270 +pos,POS-C001818,CC(C(=O)O)n1nnnc1C(C)(C)C,train,8,0,1,436145 +pos,POS-C001820,CC(C(=O)c1ccc(F)cc1)n1cnc(-c2ccc(F)cc2)cc1=O,train,8,0,1,239217 +pos,POS-C001822,CC(C(O)c1ccc(O)cc1)N1CCC(Cc2ccccc2)CC1,train,16,0,1,323685 +pos,POS-C001823,CC(C)(/C=C(\C#N)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3F)c3c(N)ncnc32)C1)N1CCN(C2COC2)CC1,train,5,0,1,555457 +pos,POS-C001824,CC(C)(/C=N/NC(=O)CSc1ccc2ccccc2n1)CN1CCCCC1=O,train,8,0,1,321933 +pos,POS-C001826,CC(C)(C#N)c1ccc(-n2c(=O)[nH]c3cnc4ccc(Br)cc4c32)cc1,train,10,0,1,274270 +pos,POS-C001827,CC(C)(C#N)c1ccc(N2C(=O)OCc3cnc4ccc(-c5cnc6ccccc6c5)cc4c32)cc1,train,8,0,1,404952 +pos,POS-C001828,CC(C)(C#N)c1ccc(NC(=O)NC2CCCc3cn(C4CCCC4)nc32)cc1,train,8,0,1,358950 +pos,POS-C001829,CC(C)(C(=O)N1CC(O)(C2CC2)C1)S(C)(=O)=O,train,5,0,1,18942 +pos,POS-C001830,CC(C)(C(=O)N1CCC(CNC(=O)c2ccccn2)CC1)c1ccc(F)cc1,train,8,0,1,340593 +pos,POS-C001831,CC(C)(C(=O)N1CCC(c2nc(-c3ccccc3)n[nH]2)CC1)c1cnc[nH]1,train,8,0,1,293558 +pos,POS-C001833,CC(C)(C(=O)N1CCN(C(=O)c2cccnc2)CC1)N1CCOCC1,train,8,0,1,235366 +pos,POS-C001834,CC(C)(C(=O)NC1CCCOc2cc(F)ccc21)N1CCOCC1,train,8,0,1,232823 +pos,POS-C001835,CC(C)(C(=O)NC1CCOCC1)c1ccc2c(c1)OCCO2,train,8,0,1,191919 +pos,POS-C001837,CC(C)(C(=O)NCC1CCC(CN)CC1)n1ccc(N)n1,train,5,0,1,515341 +pos,POS-C001839,CC(C)(C(=O)NCc1ccc(OCc2cccc(F)c2)cc1)N1CCOCC1,train,8,0,1,341904 +pos,POS-C001841,CC(C)(C(=O)NCc1n[nH]c(=O)[nH]1)c1cccc(C(F)(F)F)c1,train,5,0,1,63522 +pos,POS-C001844,CC(C)(C(=O)O)C(=O)N1CCn2c(Cc3ccccc3F)nnc2C1,train,8,0,1,175000 +pos,POS-C001845,CC(C)(C(=O)O)C(N)c1ccccc1,train,8,0,1,16854 +pos,POS-C001846,CC(C)(C(=O)O)C1CCCNC1,train,8,0,1,443270 +pos,POS-C001847,CC(C)(C(=O)O)N1CCCCC1,train,8,0,1,443286 +pos,POS-C001848,CC(C)(C(=O)O)N1CCS(=O)(=O)CC1,train,8,0,1,436331 +pos,POS-C001849,CC(C)(C(=O)O)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1,train,16,0,1,410987 +pos,POS-C001850,CC(C)(C(=O)O)c1ccc(NS(=O)(=O)c2cnc[nH]2)cc1,train,8,0,1,43672 +pos,POS-C001851,CC(C)(C(=O)O)c1cnc[nH]1,train,8,0,1,557964 +pos,POS-C001852,CC(C)(C(=O)O)c1cncnc1,train,8,0,1,434993 +pos,POS-C001854,CC(C)(C(=O)O)c1csc(-c2cc(F)ccc2F)n1,train,8,0,1,36718 +pos,POS-C001857,CC(C)(C(=O)O)n1cc(-c2ccccn2)nn1,train,8,0,1,13617 +pos,POS-C001858,CC(C)(C(=O)O)n1cc(Cl)cn1,train,5,0,1,434158 +pos,POS-C001859,CC(C)(C(=O)O)n1ccc(C2CC2)n1,train,8,0,1,502908 +pos,POS-C001860,CC(C)(C(=O)O)n1cccn1,train,8,0,1,557720 +pos,POS-C001863,CC(C)(C)C(=O)C(=Nc1ccc(Cl)cc1)NNc1ccc(Cl)cc1,train,5,0,1,212294 +pos,POS-C001864,CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1ccnc1,train,8,0,1,458185 +pos,POS-C001865,CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1cncn1,train,8,0,1,65262 +pos,POS-C001867,CC(C)(C)C(=O)CN1C(=O)[C@H](NC(=O)Nc2cccc(C(=O)O)c2)CN(C2CCCCC2)c2ccccc21,train,8,0,1,403509 +pos,POS-C001869,CC(C)(C)C(=O)N(CCS(=O)(=O)N1CCOCC1)Cc1ccccn1,train,8,0,1,196620 +pos,POS-C001870,CC(C)(C)C(=O)N(Cc1ccccn1)c1nc2ccccc2s1,train,9,0,1,214319 +pos,POS-C001872,CC(C)(C)C(=O)N1CC(Oc2ccnc(C(F)(F)F)c2)C1,train,8,0,1,68226 +pos,POS-C001873,CC(C)(C)C(=O)N1CC(S(=O)(=O)c2ccc(Cl)cc2)C1,train,5,0,1,70996 +pos,POS-C001874,CC(C)(C)C(=O)N1CC2CN(c3nccc(C(F)(F)F)n3)CC2C1,train,8,0,1,145015 +pos,POS-C001875,CC(C)(C)C(=O)N1CCC(C(=O)Nc2ccc(Cl)c(Cl)c2)CC1,train,5,0,1,185852 +pos,POS-C001876,CC(C)(C)C(=O)N1CCC(C(=O)Nc2ccc3c(c2)OCCO3)CC1,train,8,0,1,268560 +pos,POS-C001877,CC(C)(C)C(=O)N1CCC(C(=O)O)CC1,train,8,0,1,18888 +pos,POS-C001879,CC(C)(C)C(=O)N1CCC(Nc2cc(C(F)(F)F)ncn2)CC1,train,15,0,2,107921 +pos,POS-C001881,CC(C)(C)C(=O)N1CCCC(Cn2cc(C3CCCC3)nn2)C1,train,8,0,1,237761 +pos,POS-C001882,CC(C)(C)C(=O)N1CCCC1C(O)(c1ccccc1)c1ccccc1,train,5,0,1,342681 +pos,POS-C001883,CC(C)(C)C(=O)N1CCN(C(=O)Nc2cnns2)CC1,train,5,0,1,32223 +pos,POS-C001885,CC(C)(C)C(=O)N1CCN(Cc2noc(-c3ccc(F)cc3)n2)CC1,train,8,0,1,227204 +pos,POS-C001886,CC(C)(C)C(=O)N1CCN(c2ccc(N3CCCCC3)nn2)CC1,train,5,0,1,237468 +pos,POS-C001887,CC(C)(C)C(=O)N1CCN(c2ccc(Nc3ccccn3)nn2)CC1,train,5,0,1,232402 +pos,POS-C001888,CC(C)(C)C(=O)N1CCN(c2nc(CN3CCCCC3)cs2)CC1,train,7,0,1,477413 +pos,POS-C001889,CC(C)(C)C(=O)N1CCc2cc(C(=O)O)ccc21,train,8,0,1,70213 +pos,POS-C001891,CC(C)(C)C(=O)N1N=CC[C@@H]1c1ccccc1,train,8,0,1,71445 +pos,POS-C001892,CC(C)(C)C(=O)N1N=CC[C@H]1c1ccccc1,train,8,0,1,71453 +pos,POS-C001893,CC(C)(C)C(=O)NC(=S)Nc1ccc(C(=O)N2CCOCC2)cc1,train,5,0,1,190458 +pos,POS-C001895,CC(C)(C)C(=O)NC1(C(F)(F)F)N=C2SCCN2C1=O,train,16,0,1,15588 +pos,POS-C001898,CC(C)(C)C(=O)NCC(=O)N1CCOC(Cc2ccccc2)C1,train,5,0,1,477119 +pos,POS-C001899,CC(C)(C)C(=O)NCC(=O)N1CCOC(c2ccccc2)C1,train,5,0,1,192597 +pos,POS-C001901,CC(C)(C)C(=O)NCCC(=O)N1CCCC1Cc1ccccc1,train,8,0,1,271139 +pos,POS-C001902,CC(C)(C)C(=O)NCCC(=O)Nc1nc(-c2ccc(Br)cn2)cs1,train,5,0,1,518576 +pos,POS-C001903,CC(C)(C)C(=O)NCCCC(=O)O,train,5,0,1,502573 +pos,POS-C001904,CC(C)(C)C(=O)NCCc1ccc(S(=O)(=O)N2CCc3cc(F)ccc32)s1,train,8,0,1,261546 +pos,POS-C001905,CC(C)(C)C(=O)NCCc1nc(C23CC4CC(CC(C4)C2)C3)no1,train,8,0,1,271784 +pos,POS-C001906,CC(C)(C)C(=O)NCc1ccc(C(=O)O)cc1,train,5,0,1,47657 +pos,POS-C001907,CC(C)(C)C(=O)NCc1ccc(Cl)c(C(=O)O)c1,train,8,0,1,507688 +pos,POS-C001909,CC(C)(C)C(=O)NCc1nc(-c2ccc(N3CCCCC3)nc2)no1,train,7,0,1,233749 +pos,POS-C001910,CC(C)(C)C(=O)N[C@@H](C(=O)O)c1ccc(O)cc1,train,5,0,1,47906 +pos,POS-C001913,CC(C)(C)C(=O)Nc1ccc(-c2cc(CO)ccn2)cn1,train,8,0,1,137848 +pos,POS-C001914,CC(C)(C)C(=O)Nc1ccc(C(=O)NCCNC(=O)NC2CCCCC2)cc1,train,13,0,1,326777 +pos,POS-C001915,CC(C)(C)C(=O)Nc1ccc(C(=O)O)cn1,train,8,0,1,15759 +pos,POS-C001916,CC(C)(C)C(=O)Nc1ccc(F)c(C(=O)O)c1,train,8,0,1,26612 +pos,POS-C001917,CC(C)(C)C(=O)Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1,train,8,0,1,464580 +pos,POS-C001918,CC(C)(C)C(=O)Nc1ccc2c(c1)C(=O)C(=O)c1ccccc1-2,train,5,0,1,244207 +pos,POS-C001920,CC(C)(C)C(=O)Nc1ccccc1OCCOc1ccccc1,train,7,0,1,535338 +pos,POS-C001921,CC(C)(C)C(=O)Nc1ccncc1C(=O)O,train,8,0,1,15817 +pos,POS-C001922,CC(C)(C)C(=O)Nc1nc(-c2cc3ccccc3o2)cs1,train,8,0,1,127019 +pos,POS-C001924,CC(C)(C)C(=O)Nc1nc(CC(=O)O)cs1,train,8,0,1,447076 +pos,POS-C001925,CC(C)(C)C(=O)Nc1nc(Cl)c2c(I)c[nH]c2n1,train,13,0,1,12526 +pos,POS-C001926,CC(C)(C)C(=O)Nc1nc2c(s1)C[C@@H](N)CC2,train,5,0,1,32188 +pos,POS-C001927,CC(C)(C)C(=O)Nc1ncc(C2CCNCC2)s1,train,8,0,1,52226 +pos,POS-C001928,CC(C)(C)C(=O)Nc1nnc(-c2ccc3c(c2)OCCO3)o1,train,8,0,1,96958 +pos,POS-C001931,CC(C)(C)C(=O)OCOP(=O)(COCCn1cnc2c(N)ncnc21)OCOC(=O)C(C)(C)C,train,16,0,1,301902 +pos,POS-C001932,CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1,train,34,0,1,539253 +pos,POS-C001933,CC(C)(C)C(=O)c1sc(Nc2ccc(F)c(Cl)c2)nc1N,train,8,0,1,62914 +pos,POS-C001934,CC(C)(C)C(NC(=O)C1CC=CC1)C(=O)O,train,8,0,1,32346 +pos,POS-C001935,CC(C)(C)C(NC(=O)c1cccc(=O)[nH]1)c1ccccc1,train,5,0,1,179668 +pos,POS-C001936,CC(C)(C)C(NC(=O)c1ccnc(-n2cncn2)c1)c1ccccc1,train,5,0,1,256864 +pos,POS-C001937,CC(C)(C)C(NC(=O)c1ccnc2[nH]ncc12)C(F)(F)F,train,5,0,1,43184 +pos,POS-C001938,CC(C)(C)C(NC(=O)c1ccnc2nccnc12)C(F)(F)F,train,5,0,1,63460 +pos,POS-C001939,CC(C)(C)C(NC1=NC(=S)N(CC#N)C12CCCCC2)C(Oc1ccc(Cl)cc1)n1cncn1,train,5,0,1,370077 +pos,POS-C001940,CC(C)(C)C(O)(CCc1ccc(Cl)cc1)Cn1cncn1,train,5,0,1,520493 +pos,POS-C001941,CC(C)(C)C(O)/C(=C\c1ccc(Cl)cc1)n1cncn1,train,5,0,1,98215 +pos,POS-C001942,CC(C)(C)C(O)/C(=C\c1ccc(Cl)cc1Cl)n1cncn1,train,8,0,1,94937 +pos,POS-C001944,CC(C)(C)C1CCC(CC(=O)O)(n2cnnn2)CC1,train,5,0,1,53046 +pos,POS-C001946,CC(C)(C)C1CCC(OCC(O)CN2CCN(CCO)CC2)CC1,train,7,0,1,273408 +pos,POS-C001947,CC(C)(C)C1CCN(C(=O)c2nc3cncnc3[nH]c2=O)CC1,train,8,0,1,146453 +pos,POS-C001948,CC(C)(C)C1CCN(c2ncc(S(N)(=O)=O)cc2C(F)(F)F)CC1,train,8,0,1,109942 +pos,POS-C001951,CC(C)(C)C1CCc2c(sc(NC(=O)CCCC(=O)O)c2C#N)C1,train,5,0,1,231018 +pos,POS-C001952,CC(C)(C)C1CCc2c(sc(NC(=O)c3ccco3)c2C(=O)O)C1,train,8,0,1,223064 +pos,POS-C001953,CC(C)(C)C1CCc2c(sc3c2C(=O)NC(c2cccnc2)N3)C1,train,6,0,1,262560 +pos,POS-C001955,CC(C)(C)C1CCc2c(sc3nc(CCC(=O)N4CCC(C(N)=O)CC4)[nH]c(=O)c23)C1,train,5,0,1,360165 +pos,POS-C001956,CC(C)(C)C1CCc2nc(NC(=O)c3cccs3)sc2C1,train,8,0,1,143166 +pos,POS-C001957,CC(C)(C)CC(=O)N(Cc1ccccc1F)C1CCS(=O)(=O)C1,train,8,0,1,192333 +pos,POS-C001959,CC(C)(C)CC(=O)N1CCC(Oc2ncc(Cl)cn2)CC1,train,8,0,1,109886 +pos,POS-C001960,CC(C)(C)CC(=O)N1CCCC1C(=O)O,train,8,0,1,18872 +pos,POS-C001963,CC(C)(C)CC(=O)NCC(=O)N1CCCC1CCc1ccccc1,train,8,0,1,300804 +pos,POS-C001964,CC(C)(C)CC(=O)Nc1cc(-c2cccs2)nn1-c1nc(=O)cc(-c2ccccc2)[nH]1,train,5,0,1,492150 +pos,POS-C001966,CC(C)(C)CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,train,16,0,1,396390 +pos,POS-C001967,CC(C)(C)CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C,train,10,0,1,406926 +pos,POS-C001968,CC(C)(C)CC(C)(C)NC(=O)CSc1ncc(-c2ccccc2)[nH]1,train,8,0,1,270434 +pos,POS-C001971,CC(C)(C)CC(C)(C)c1ccc(OCC(=O)NNC(=O)C2COc3ccccc3O2)cc1,train,5,0,1,495418 +pos,POS-C001973,CC(C)(C)CC(O)CNc1ncnc2ccsc12,train,5,0,1,50454 +pos,POS-C001974,CC(C)(C)CC1=C2C(=NC3=C(C(=O)CC(C)(C)C3)[C@@]2(C)c2ccccc2)NN1,train,5,0,1,549724 +pos,POS-C001975,CC(C)(C)CC1CCCN1Cc1ccoc1C(=O)O,train,8,0,1,113212 +pos,POS-C001976,CC(C)(C)CCC1(O)CC(C(=O)N2CCOC3(CCS(=N)(=O)CC3)C2)C1,train,8,0,1,273152 +pos,POS-C001977,CC(C)(C)CCN1C[C@@H]2C(CNC(=O)c3cc(Cl)cc(Cl)c3)[C@@H]2C1,train,8,0,1,268085 +pos,POS-C001978,CC(C)(C)CNC(=O)c1ccc(C(=O)O)cc1,train,8,0,1,47662 +pos,POS-C001980,CC(C)(C)CNC(=O)c1ccc(C(=O)O)nc1,train,8,0,1,29304 +pos,POS-C001981,CC(C)(C)C[C@@H]1N[C@@H](C(=O)NC2CCC(O)CC2)[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12,train,8,0,1,403121 +pos,POS-C001982,CC(C)(C)C[C@H]1N[C@@H](C(=O)NC2CCC(O)CC2)[C@H](c2cccc(Cl)c2F)[C@@]12C(=O)Nc1cc(Cl)ccc12,train,8,0,1,403113 +pos,POS-C001984,CC(C)(C)Cc1cn[nH]c1CC(=O)O,train,8,0,1,503216 +pos,POS-C001985,CC(C)(C)Cc1ncc(C(=O)O)s1,train,8,0,1,442081 +pos,POS-C001988,CC(C)(C)Cn1c(N)nc2ccc(-c3[nH]c(C(C)(C)C)nc3-c3ccc(F)cc3)nc21,train,5,0,1,369346 +pos,POS-C001990,CC(C)(C)N(NC(=O)Nc1ccccc1)C(=O)c1ccccc1,train,5,0,1,530609 +pos,POS-C001992,CC(C)(C)N1CC(c2nc3ccccc3n2CCOc2ccccc2Cl)CC1=O,train,8,0,1,355436 +pos,POS-C001993,CC(C)(C)N1CCC(NC(=O)NCC2CCCO2)CC1,train,8,0,1,115304 +pos,POS-C001995,CC(C)(C)N1CCC1C(=O)O,train,8,0,1,501986 +pos,POS-C001996,CC(C)(C)N1CCN(C(=O)c2ccc(-c3nc[nH]n3)nc2)CC1,train,8,0,1,520661 +pos,POS-C001997,CC(C)(C)N1C[C@@H](C(=O)O)[C@H](c2ccc(F)cc2F)C1,train,8,0,1,102179 +pos,POS-C001999,CC(C)(C)NC(=O)C1CCN(CC2CCS(=O)(=O)CC2)C1,train,13,0,1,515405 +pos,POS-C002001,CC(C)(C)NC(=O)C1CCN(Cc2c(F)cccc2Cl)C1,train,8,0,1,147675 +pos,POS-C002002,CC(C)(C)NC(=O)C1CCN(Cc2ccc(OC(F)(F)F)cc2)C1,train,8,0,1,189518 +pos,POS-C002003,CC(C)(C)NC(=O)C1CCN(Cc2cccc(C(F)(F)F)c2)C1,train,6,0,1,189510 +pos,POS-C002004,CC(C)(C)NC(=O)C1CCN(Cc2cccc3ccccc23)C1,train,8,0,1,484490 +pos,POS-C002005,CC(C)(C)NC(=O)C1CCN(Cc2ccccc2Br)C1,train,8,0,1,150095 +pos,POS-C002006,CC(C)(C)NC(=O)C1CCN(c2cc(C#N)c3ccccc3n2)C1,train,5,0,1,259746 +pos,POS-C002007,CC(C)(C)NC(=O)C1CCN(c2cc(C(F)(F)F)ncn2)C1,train,6,0,1,73194 +pos,POS-C002008,CC(C)(C)NC(=O)C1CCN(c2cccc(C(F)(F)F)n2)C1,train,8,0,1,105518 +pos,POS-C002010,CC(C)(C)NC(=O)C1CCN(c2cnc3cc(Cl)ccc3n2)C1,train,8,0,1,182232 +pos,POS-C002011,CC(C)(C)NC(=O)C1CCN(c2nc(C(F)(F)F)cs2)C1,train,5,0,1,48624 +pos,POS-C002013,CC(C)(C)NC(=O)C1CCN(c2nc3ccc(Cl)cc3o2)C1,train,8,0,1,141327 +pos,POS-C002015,CC(C)(C)NC(=O)C1CCN(c2nccc(C(F)(F)F)n2)C1,train,8,0,1,73176 +pos,POS-C002016,CC(C)(C)NC(=O)C1CCN(c2ncnc3sc4c(c23)CCC4)C1,train,6,0,1,232107 +pos,POS-C002017,CC(C)(C)NC(=O)CC1(C(=O)O)CCCC1,train,9,0,1,33207 +pos,POS-C002020,CC(C)(C)NC(=O)CCn1nc2ccccn2c1=O,train,8,0,1,49248 +pos,POS-C002023,CC(C)(C)NC(=O)COc1ccc(CNCC2CCNCC2)cc1,train,8,0,1,272623 +pos,POS-C002028,CC(C)(C)NC(=O)CSc1nnc2n1CCN2c1ccccc1,train,8,0,1,146944 +pos,POS-C002029,CC(C)(C)NC(=O)Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2ncccc21,train,5,0,1,542253 +pos,POS-C002030,CC(C)(C)NC(=O)N(CCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO)C1CCCCC1,train,8,0,1,361394 +pos,POS-C002032,CC(C)(C)NC(=O)N1CC2CN(c3ccc(C4CC4)nn3)CC2C1,train,8,0,1,236301 +pos,POS-C002034,CC(C)(C)NC(=O)N1CCC(COc2ccc(C3CC3)nn2)C1,train,8,0,1,195858 +pos,POS-C002037,CC(C)(C)NC(=O)N1CCCC(c2nnc(-c3ccsc3)o2)C1,train,8,0,1,149306 +pos,POS-C002039,CC(C)(C)NC(=O)N1CCn2cccc2C1c1ccc(F)c(F)c1,train,8,0,1,220295 +pos,POS-C002041,CC(C)(C)NC(=O)NCC(c1ccco1)N1CCc2ccccc21,train,13,0,1,266868 +pos,POS-C002042,CC(C)(C)NC(=O)NCC1CCN(c2nc3ccccc3s2)CC1,train,8,0,1,531713 +pos,POS-C002043,CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C,train,13,0,1,397253 +pos,POS-C002044,CC(C)(C)NC(=O)Nc1cc(C(=O)O)ccc1Cl,train,5,0,1,27442 +pos,POS-C002045,CC(C)(C)NC(=O)Nc1ccc(Cl)c(C(=O)O)c1,train,8,0,1,27434 +pos,POS-C002047,CC(C)(C)NC(=O)[C@@H](c1cccnc1)N(C(=O)c1ccco1)c1ccc(C(C)(C)C)cc1,train,8,0,1,387885 +pos,POS-C002050,CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1CC(O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1,train,14,0,1,418061 +pos,POS-C002052,CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C=C(C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C,train,14,0,1,382549 +pos,POS-C002054,CC(C)(C)NC(=O)c1ccc(C(=O)O)cc1,train,8,0,1,28304 +pos,POS-C002055,CC(C)(C)NC(=O)c1ccc(NC(=S)NC(=O)C2CC2)cc1,train,8,0,1,520167 +pos,POS-C002056,CC(C)(C)NC(=O)c1ccc(S(=O)(=O)C2CCCC2)cc1,train,5,0,1,464231 +pos,POS-C002057,CC(C)(C)NC(=O)c1cccc(-c2ccncc2)c1,train,5,0,1,134426 +pos,POS-C002058,CC(C)(C)NC(=O)c1cccc(NC(=O)N2CCC(N3CCNC3=O)CC2)c1,train,10,0,1,300393 +pos,POS-C002059,CC(C)(C)NC(=O)c1ccccc1C(=O)O,train,16,0,1,28336 +pos,POS-C002061,CC(C)(C)NC(=O)c1csc2nc(-c3ccc(F)cc3)cn12,train,16,0,1,126659 +pos,POS-C002062,CC(C)(C)NC1=Nc2ccccc2CNC12CCN(C(=O)c1n[nH]c3c1CCCC3)C2,train,5,0,1,494344 +pos,POS-C002063,CC(C)(C)NCC(O)COc1cccc2c1CC(O)C(O)C2,train,5,0,1,196950 +pos,POS-C002064,CC(C)(C)NCC(O)COc1cccc2c1CCC(=O)N2,train,16,0,1,152476 +pos,POS-C002065,CC(C)(C)NCC(O)COc1cccc2c1C[C@H](O)[C@H](O)C2,train,8,0,1,196959 +pos,POS-C002066,CC(C)(C)NCC(O)CSc1nc(-c2ccc(C(N)=O)s2)cs1,train,16,0,1,108553 +pos,POS-C002068,CC(C)(C)NCC(O)c1ccc(O)c(CO)c1,train,21,0,1,52453 +pos,POS-C002069,CC(C)(C)NCC(O)c1ccc(O)cc1Cl,train,5,0,1,31209 +pos,POS-C002070,CC(C)(C)NCC(O)c1ccccc1Cl,train,24,0,1,31180 +pos,POS-C002071,CC(C)(C)NC[C@@H](O)COc1ccccc1C1CCCC1,train,13,0,1,237524 +pos,POS-C002073,CC(C)(C)NC[C@H](O)COc1ccccc1C1CCCC1,train,13,0,1,237516 +pos,POS-C002074,CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1,train,16,0,1,452947 +pos,POS-C002075,CC(C)(C)NC[C@H](O)c1ccc(O)c(CO)c1,train,8,0,1,52476 +pos,POS-C002077,CC(C)(C)NCc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1O,train,5,0,1,286030 +pos,POS-C002078,CC(C)(C)NCc1ccc(OCC2COc3ccccc3O2)cc1,train,5,0,1,296008 +pos,POS-C002079,CC(C)(C)NS(=O)(=O)c1ccc(NC(=O)c2ccncc2)cc1,train,5,0,1,138989 +pos,POS-C002080,CC(C)(C)NS(=O)(=O)c1cccc2c(NC(=O)[C@H](Cc3ccccc3)NC(=O)C3CCCCC3)cccc12,train,5,0,1,406605 +pos,POS-C002081,CC(C)(C)NS(=O)(=O)c1cncc(-c2cc(F)c3nc(N)nn3c2)c1,train,5,0,1,458214 +pos,POS-C002083,CC(C)(C)OC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C,train,5,0,1,548379 +pos,POS-C002084,CC(C)(C)OC(=O)CN1C(=O)C(Sc2nnc(-c3ccncc3)o2)CCc2ccccc21,train,8,0,1,353920 +pos,POS-C002085,CC(C)(C)OC(=O)CN1C(=O)[C@@H](N)CCc2ccccc21,train,8,0,1,148353 +pos,POS-C002086,CC(C)(C)OC(=O)CN1CCNCCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC1,train,8,0,1,390488 +pos,POS-C002087,CC(C)(C)OC(=O)C[C@H]1C[C@@H](CCN)OC(C)(C)O1,train,8,0,1,455680 +pos,POS-C002089,CC(C)(C)OC(=O)N1C2CCC1CN(c1ccnc(Cl)n1)C2,train,8,0,1,107786 +pos,POS-C002090,CC(C)(C)OC(=O)N1C2CCC1CN(c1nc(Cl)nc3c(F)c(Cl)ncc13)C2,train,10,0,1,215932 +pos,POS-C002093,CC(C)(C)OC(=O)N1CC(Cc2nc(-c3ccncc3)no2)C1,train,8,0,1,143733 +pos,POS-C002094,CC(C)(C)OC(=O)N1CC(Cn2nc(-c3cccnc3)ccc2=O)C1,train,5,0,1,225974 +pos,POS-C002095,CC(C)(C)OC(=O)N1CC(Cn2nc(C3CC3)ccc2=O)C1,train,5,0,1,150776 +pos,POS-C002096,CC(C)(C)OC(=O)N1CC(Cn2nc3c(cc2=O)CCC3)C1,train,5,0,1,150753 +pos,POS-C002097,CC(C)(C)OC(=O)N1CC(Nc2ccccc2NC(=O)C2CC2)C1,train,5,0,1,233296 +pos,POS-C002099,CC(C)(C)OC(=O)N1CC2(CC2)C[C@H]1c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(Br)ccc2-3)[nH]1,train,8,0,1,391561 +pos,POS-C002100,CC(C)(C)OC(=O)N1CC2(CCC(CN)CC2)C1,train,5,0,1,79821 +pos,POS-C002101,CC(C)(C)OC(=O)N1CC2(CCNCC2)C1,train,8,0,1,33311 +pos,POS-C002102,CC(C)(C)OC(=O)N1CC2CN(c3cc4c(nn3)CCC4)CC2C1,train,8,0,1,235236 +pos,POS-C002103,CC(C)(C)OC(=O)N1CC2CN(c3ccc4nncn4n3)CC2C1,train,8,0,1,149792 +pos,POS-C002104,CC(C)(C)OC(=O)N1CCC(C(=O)NCC(=O)c2ccc(F)c(C(F)(F)F)c2)CC1,train,5,0,1,291916 +pos,POS-C002105,CC(C)(C)OC(=O)N1CCC(C(=O)NCc2ccccc2)CC1,train,5,0,1,477225 +pos,POS-C002106,CC(C)(C)OC(=O)N1CCC(C(=O)Nc2ccccc2N)C1,train,5,0,1,150812 +pos,POS-C002109,CC(C)(C)OC(=O)N1CCC(CN)C(F)(F)C1,train,5,0,1,19000 +pos,POS-C002110,CC(C)(C)OC(=O)N1CCC(CN)CC1,train,5,0,1,504780 +pos,POS-C002111,CC(C)(C)OC(=O)N1CCC(COc2cc3c(nn2)CCC3)CC1,train,5,0,1,236114 +pos,POS-C002112,CC(C)(C)OC(=O)N1CCC(COc2ccc3nccn3n2)CC1,train,8,0,1,193367 +pos,POS-C002113,CC(C)(C)OC(=O)N1CCC(C[C@@H](N)C(=O)O)CC1,train,5,0,1,53627 +pos,POS-C002115,CC(C)(C)OC(=O)N1CCC(N2CCCCC2)C(F)(F)C1,train,16,0,1,114650 +pos,POS-C002118,CC(C)(C)OC(=O)N1CCC([C@@](C)(O)c2ccc3cnc(Cl)cc3n2)CC1,train,5,0,1,296175 +pos,POS-C002119,CC(C)(C)OC(=O)N1CCC([C@H](N)C(=O)O)CC1,train,5,0,1,33383 +pos,POS-C002120,CC(C)(C)OC(=O)N1CCC(c2nc(-c3ccccn3)no2)C1,train,5,0,1,143770 +pos,POS-C002122,CC(C)(C)OC(=O)N1CCC(c2nccs2)CC1,train,5,0,1,51025 +pos,POS-C002123,CC(C)(C)OC(=O)N1CCC(c2nnc(-c3ccccc3)o2)CC1,train,5,0,1,228494 +pos,POS-C002124,CC(C)(C)OC(=O)N1CCC(c2nnc3ccc(C4CC4)nn23)CC1,train,5,0,1,233932 +pos,POS-C002125,CC(C)(C)OC(=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1,train,5,0,1,149450 +pos,POS-C002126,CC(C)(C)OC(=O)N1CCC(n2ccc3c(Cl)ncnc32)C1,train,13,0,2,102095 +pos,POS-C002127,CC(C)(C)OC(=O)N1CCC2(CC1)C(=O)Nc1ncccc12,train,8,0,1,145625 +pos,POS-C002129,CC(C)(C)OC(=O)N1CCC2(CC1)CC(N)c1ccccc1O2,train,5,0,1,477204 +pos,POS-C002131,CC(C)(C)OC(=O)N1CCC2(CC1)C[C@H](N)CO2,train,5,0,1,53570 +pos,POS-C002134,CC(C)(C)OC(=O)N1CCC2(CCC(N)C2)CC1,train,5,0,1,79784 +pos,POS-C002135,CC(C)(C)OC(=O)N1CCC2(CCC(N)CC2)CC1,train,8,0,1,115158 +pos,POS-C002136,CC(C)(C)OC(=O)N1CCC2(CCCCC2N)CC1,train,8,0,1,115176 +pos,POS-C002137,CC(C)(C)OC(=O)N1CCC2(CCCNC2)CC1,train,16,0,1,79776 +pos,POS-C002139,CC(C)(C)OC(=O)N1CCC2(CCNC2=O)CC1,train,5,0,1,52788 +pos,POS-C002140,CC(C)(C)OC(=O)N1CCC2(CCNCC2)CC1,train,16,0,1,79760 +pos,POS-C002141,CC(C)(C)OC(=O)N1CCC2(CN(Cc3ccccc3)C2)C1,train,8,0,1,234743 +pos,POS-C002142,CC(C)(C)OC(=O)N1CCC2NCCCC2C1,train,5,0,1,53528 +pos,POS-C002143,CC(C)(C)OC(=O)N1CCCC(C(=O)N2CC3COCC3C2)C1,train,15,0,1,526864 +pos,POS-C002144,CC(C)(C)OC(=O)N1CCCC(C(=O)N2CCC(n3cnc4ccccc43)C2)C1,train,8,0,1,345164 +pos,POS-C002145,CC(C)(C)OC(=O)N1CCCC(C(=O)Nc2cnn(CC3COc4ccccc4O3)c2)C1,train,5,0,1,359318 +pos,POS-C002146,CC(C)(C)OC(=O)N1CCCC(CCC(=O)O)C1,train,5,0,1,53437 +pos,POS-C002148,CC(C)(C)OC(=O)N1CCCC(Cc2nc(-c3cnccn3)no2)C1,train,5,0,1,191509 +pos,POS-C002149,CC(C)(C)OC(=O)N1CCCC(c2cccc(=O)[nH]2)C1,train,5,0,1,110325 +pos,POS-C002150,CC(C)(C)OC(=O)N1CCCC(c2nc3ccccc3[nH]2)C1,train,8,0,1,470377 +pos,POS-C002152,CC(C)(C)OC(=O)N1CCCC12CCCNC2,train,8,0,1,53533 +pos,POS-C002153,CC(C)(C)OC(=O)N1CCCC12CN(Cc1ccccc1)C2,train,8,0,1,234735 +pos,POS-C002154,CC(C)(C)OC(=O)N1CCCC1C(=O)N1CC(Oc2cccnc2)C1,train,5,0,1,476870 +pos,POS-C002155,CC(C)(C)OC(=O)N1CCCC1Cn1nc(C2CC2)ccc1=O,train,5,0,1,194595 +pos,POS-C002156,CC(C)(C)OC(=O)N1CCCC1c1nc(-c2ccncc2)no1,train,8,0,1,143801 +pos,POS-C002157,CC(C)(C)OC(=O)N1CCCC2(CCC(=O)N2)C1,train,5,0,1,52778 +pos,POS-C002158,CC(C)(C)OC(=O)N1CCCC2(CCCC(N)C2)C1,train,5,0,1,115166 +pos,POS-C002159,CC(C)(C)OC(=O)N1CCCC2(CCCNC2)C1,train,8,0,1,79834 +pos,POS-C002160,CC(C)(C)OC(=O)N1CCCC2(CCNCC2)C1,train,8,0,1,79805 +pos,POS-C002161,CC(C)(C)OC(=O)N1CCCC2(CNC(=O)C2)C1,train,4,0,1,52803 +pos,POS-C002162,CC(C)(C)OC(=O)N1CCCC2(CNC2)C1,train,5,0,1,33319 +pos,POS-C002163,CC(C)(C)OC(=O)N1CCCCC(c2cn[nH]n2)C1,train,5,0,1,53051 +pos,POS-C002164,CC(C)(C)OC(=O)N1CCCCC12CCCNC2,train,8,0,1,79768 +pos,POS-C002165,CC(C)(C)OC(=O)N1CCCCC12CCNC2=O,train,5,0,1,52783 +pos,POS-C002166,CC(C)(C)OC(=O)N1CCCN(c2[nH]ncc2-c2ccccc2)CC1,train,7,0,1,269200 +pos,POS-C002167,CC(C)(C)OC(=O)N1CCCN(c2cc(-c3ccncc3)[nH]n2)CC1,train,8,0,1,233882 +pos,POS-C002168,CC(C)(C)OC(=O)N1CCC[C@@H](n2nc(I)c3c(N)ncnc32)C1,train,8,0,1,108122 +pos,POS-C002169,CC(C)(C)OC(=O)N1CCC[C@@H]1c1cncc(Br)c1,train,10,0,2,454828 +pos,POS-C002170,CC(C)(C)OC(=O)N1CCC[C@@H]1c1csc(N)n1,train,5,0,1,32073 +pos,POS-C002171,CC(C)(C)OC(=O)N1CCC[C@H](c2n[nH]c(=O)[nH]2)C1,train,5,0,1,32679 +pos,POS-C002174,CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccccc2)[nH]1,train,5,0,1,227603 +pos,POS-C002177,CC(C)(C)OC(=O)N1CCN(C(=O)n2ncc(-c3ccc(OC(F)(F)F)cc3)n2)C(Cc2ccccc2)C1,train,4,0,1,386167 +pos,POS-C002179,CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)CC1,train,5,0,1,521040 +pos,POS-C002180,CC(C)(C)OC(=O)N1CCN(Cc2cnc(Cl)s2)CC1,train,5,0,1,50886 +pos,POS-C002181,CC(C)(C)OC(=O)N1CCN(Cc2csc(N)n2)CC1,train,8,0,1,53056 +pos,POS-C002182,CC(C)(C)OC(=O)N1CCN(c2cc(-c3ccccc3)[nH]n2)CC1,train,5,0,1,476603 +pos,POS-C002184,CC(C)(C)OC(=O)N1CCN(c2ccc(C3CC3)nn2)CC1,train,8,0,1,152842 +pos,POS-C002185,CC(C)(C)OC(=O)N1CCN(c2ccc3nnc(-c4ccco4)n3n2)CC1,train,5,0,1,226436 +pos,POS-C002186,CC(C)(C)OC(=O)N1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1,train,8,0,1,514151 +pos,POS-C002187,CC(C)(C)OC(=O)N1CCN(c2cccc(-n3cc(C4CC4)nn3)n2)CC1,train,8,0,1,269585 +pos,POS-C002188,CC(C)(C)OC(=O)N1CCN(c2cncc(N3CCCC3=O)n2)CC1,train,5,0,1,195080 +pos,POS-C002189,CC(C)(C)OC(=O)N1CCN(c2nc(C3CC3)cc(=O)[nH]2)CC1,train,5,0,1,464798 +pos,POS-C002190,CC(C)(C)OC(=O)N1CCN(c2nc3ccccc3s2)CC1,train,5,0,1,520146 +pos,POS-C002192,CC(C)(C)OC(=O)N1CCN(c2ncnc3c(F)cc(Cl)cc23)CC1,train,8,0,1,178357 +pos,POS-C002193,CC(C)(C)OC(=O)N1CCN(c2ncnc3cc[nH]c23)CC1,train,8,0,1,109132 +pos,POS-C002194,CC(C)(C)OC(=O)N1CCNCC1c1ccccc1,train,5,0,1,110196 +pos,POS-C002195,CC(C)(C)OC(=O)N1CCNC[C@@H]1Cc1ccccc1,train,5,0,1,521068 +pos,POS-C002196,CC(C)(C)OC(=O)N1CCNC[C@@H]1c1ccccc1,train,5,0,1,110168 +pos,POS-C002197,CC(C)(C)OC(=O)N1CCNC[C@H]1Cc1ccccc1,train,5,0,1,521035 +pos,POS-C002198,CC(C)(C)OC(=O)N1CCN[C@@H](C(F)(F)F)C1,train,5,0,1,5507 +pos,POS-C002200,CC(C)(C)OC(=O)N1CCN[C@@H](c2ccccc2)C1,train,5,0,1,110191 +pos,POS-C002201,CC(C)(C)OC(=O)N1CCN[C@H](Cc2ccccc2)C1,train,5,0,1,521045 +pos,POS-C002202,CC(C)(C)OC(=O)N1CCN[C@H](c2ccccc2)C1,train,5,0,1,110173 +pos,POS-C002203,CC(C)(C)OC(=O)N1CC[C@@H](NC(=O)OCc2ccccc2)[C@@H](N)C1,train,8,0,1,236180 +pos,POS-C002204,CC(C)(C)OC(=O)N1CC[C@H](NC(=O)OCc2ccccc2)[C@H](N)C1,train,8,0,1,236196 +pos,POS-C002205,CC(C)(C)OC(=O)N1CCc2[nH]c(=O)ccc2C1,train,7,0,1,48884 +pos,POS-C002206,CC(C)(C)OC(=O)N1CCc2cc(N)c(Cl)cc2C1,train,5,0,1,510707 +pos,POS-C002207,CC(C)(C)OC(=O)N1CCc2cccc(C(=O)Nc3nc4ccccc4s3)c2C1,train,8,0,1,336213 +pos,POS-C002208,CC(C)(C)OC(=O)N1CCc2cccc(C(=O)O)c21,train,5,0,1,70452 +pos,POS-C002209,CC(C)(C)OC(=O)N1CCc2nc(CO)ccc2C1,train,8,0,1,511193 +pos,POS-C002211,CC(C)(C)OC(=O)N1CCc2nc(NC(=O)c3ccoc3)sc2C1,train,8,0,1,139433 +pos,POS-C002212,CC(C)(C)OC(=O)N1CCc2nc(S(C)(=O)=O)ncc2C1,train,10,0,1,50407 +pos,POS-C002213,CC(C)(C)OC(=O)N1CCn2c(Br)cnc2C1,train,8,0,1,17048 +pos,POS-C002215,CC(C)(C)OC(=O)N1CCn2c(nc(Br)c2C(=O)O)C1,train,5,0,1,28778 +pos,POS-C002217,CC(C)(C)OC(=O)N1C[C@@H](CO)O[C@@H](COCc2ccccc2)C1,train,5,0,1,236581 +pos,POS-C002218,CC(C)(C)OC(=O)N1C[C@@H](N)[C@H](c2ccccc2)C1,train,5,0,1,110158 +pos,POS-C002219,CC(C)(C)OC(=O)N1C[C@@H](O)C[C@H]1C(=O)N1CCSC1,train,5,0,1,52865 +pos,POS-C002220,CC(C)(C)OC(=O)N1C[C@@H](O)[C@H](NCc2ccccc2)C1,train,5,0,1,152492 +pos,POS-C002221,CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1C(C#N)N2Cc1ccccc1,train,8,0,1,227726 +pos,POS-C002223,CC(C)(C)OC(=O)N1C[C@H](O)C[C@H]1C(=O)N1CCSC1,train,10,0,1,52845 +pos,POS-C002225,CC(C)(C)OC(=O)N1C[C@H]2C[C@@H]1C(C#N)N2Cc1ccccc1,train,8,0,1,227637 +pos,POS-C002227,CC(C)(C)OC(=O)N1Cc2[nH]nc(I)c2C1,train,5,0,1,4292 +pos,POS-C002228,CC(C)(C)OC(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)Nc1ccc(Br)cc1N,train,10,0,2,230061 +pos,POS-C002229,CC(C)(C)OC(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1c1nc2ccc(Br)cc2[nH]1,train,8,0,1,223249 +pos,POS-C002230,CC(C)(C)OC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NNc1ncnc2ccccc12,train,8,0,1,367589 +pos,POS-C002231,CC(C)(C)OC(=O)NC(Cc1ccccc1)c1nccs1,train,5,0,1,142319 +pos,POS-C002232,CC(C)(C)OC(=O)NC(Cc1ccncc1)C(=O)O,train,8,0,1,48981 +pos,POS-C002234,CC(C)(C)OC(=O)NC1CCCC12CCNCC2,train,8,0,1,79797 +pos,POS-C002236,CC(C)(C)OC(=O)NC1CCCN(c2ncccc2N)C1,train,8,0,1,113820 +pos,POS-C002238,CC(C)(C)OC(=O)NC1CCN(C2CCCC2)CC1,train,5,0,1,115171 +pos,POS-C002239,CC(C)(C)OC(=O)NC1CCN(C2CCS(=O)(=O)C2)CC1,train,13,0,1,79909 +pos,POS-C002242,CC(C)(C)OC(=O)NC1CCN(c2cc(C(F)(F)F)ncn2)CC1,train,8,0,1,108015 +pos,POS-C002244,CC(C)(C)OC(=O)NC1CNCC1c1ccccc1,train,5,0,1,110163 +pos,POS-C002248,CC(C)(C)OC(=O)NCC1CNc2ccccc2C1,train,5,0,1,110186 +pos,POS-C002249,CC(C)(C)OC(=O)NCCCC#Cc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O,train,5,0,1,356962 +pos,POS-C002250,CC(C)(C)OC(=O)NCCCCn1nc(I)c2c(N)ncnc21,train,8,0,1,76644 +pos,POS-C002251,CC(C)(C)OC(=O)NCCCNC(=O)c1ccnc(OC2CCSC2)c1,train,5,0,1,477281 +pos,POS-C002252,CC(C)(C)OC(=O)NCCCNc1ncc(Br)cn1,train,5,0,1,506231 +pos,POS-C002253,CC(C)(C)OC(=O)NCCCOc1ccc(-c2ccccn2)cc1,train,5,0,1,264245 +pos,POS-C002254,CC(C)(C)OC(=O)NCCN1Cc2cc(Cl)ccc2OCC1=O,train,5,0,1,144801 +pos,POS-C002255,CC(C)(C)OC(=O)NCCNc1nc2cc(Cl)ccc2o1,train,5,0,1,70935 +pos,POS-C002258,CC(C)(C)OC(=O)NCCc1nc(C(=O)O)cs1,train,5,0,1,17511 +pos,POS-C002259,CC(C)(C)OC(=O)NC[C@@H](N)Cc1ccccc1,train,5,0,1,77859 +pos,POS-C002261,CC(C)(C)OC(=O)NCc1cccc2c1CN(Cc1ccccc1)C2,train,5,0,1,488125 +pos,POS-C002262,CC(C)(C)OC(=O)NCc1cn(Cc2ccccc2F)nn1,train,10,0,1,102505 +pos,POS-C002265,CC(C)(C)OC(=O)NCc1nnc2n1CC(C(F)(F)F)CC2,train,16,0,2,452513 +pos,POS-C002266,CC(C)(C)OC(=O)N[C@@H](CO)Cc1c[nH]c2ccccc12,train,5,0,1,148361 +pos,POS-C002267,CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC(C(=O)NCC(=O)O)CC1,train,8,0,1,494321 +pos,POS-C002269,CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC(C(=O)O)CC1,train,5,0,1,299074 +pos,POS-C002270,CC(C)(C)OC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O,train,5,0,1,504688 +pos,POS-C002271,CC(C)(C)OC(=O)N[C@@H]1CCN(Cc2ccccc2)C1,train,7,0,1,521060 +pos,POS-C002272,CC(C)(C)OC(=O)N[C@@H]1CN(Cc2ccccc2)CC12CC2,train,8,0,1,234782 +pos,POS-C002274,CC(C)(C)OC(=O)N[C@H](CN)Cc1ccccc1,train,5,0,1,77854 +pos,POS-C002276,CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4cccc(F)c4C3)CN2C1=O,train,5,0,1,415326 +pos,POS-C002278,CC(C)(C)OC(=O)N[C@H]1CNC[C@@H](C(F)(F)F)C1,train,5,0,1,18671 +pos,POS-C002280,CC(C)(C)OC(=O)Nc1cc2cn[nH]c2cc1Br,train,8,0,1,26115 +pos,POS-C002281,CC(C)(C)OC(=O)Nc1ccc(-c2cc(C(=O)NCCCCCCC(=O)NO)no2)cc1,train,8,0,1,345331 +pos,POS-C002282,CC(C)(C)OC(=O)Nc1ccc(C(N)CC(=O)O)cc1,train,5,0,1,455254 +pos,POS-C002284,CC(C)(C)OC(=O)Nc1ccc(S(C)(=N)=O)cc1,train,8,0,1,31410 +pos,POS-C002285,CC(C)(C)OC(=O)Nc1ccc2ncc(Br)n2c1,train,8,0,1,26099 +pos,POS-C002286,CC(C)(C)OC(=O)Nc1cccc(S(C)(=N)=O)c1,train,5,0,1,31418 +pos,POS-C002287,CC(C)(C)OC(=O)Nc1ccccc1NC(=O)c1ccc(N)cc1,train,5,0,1,221216 +pos,POS-C002289,CC(C)(C)OC(=O)Nc1nc(=O)c2ncn(CC(=O)O)c2[nH]1,train,5,0,1,27992 +pos,POS-C002290,CC(C)(C)OC(=O)[C@@]12CNC[C@@H]1CN(c1ccccc1)C2,train,8,0,1,470959 +pos,POS-C002294,CC(C)(C)OC[C@@H]1C(=O)NCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F,train,8,0,1,268179 +pos,POS-C002303,CC(C)(C)S(=O)(=O)c1cc2c(Nc3ccc4scnc4c3)ccnc2cc1OCCOCCOCCOCCOCC(=O)Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O,train,4,0,1,421582 +pos,POS-C002304,CC(C)(C)S(=O)(=O)c1cc2c(Nc3ccc4scnc4c3)ncnc2cc1OCCO,train,7,0,1,314024 +pos,POS-C002306,CC(C)(C)S(=O)(=O)c1ccc2nccc(Nc3n[nH]c4ccc(F)cc34)c2c1,train,8,0,1,538036 +pos,POS-C002307,CC(C)(C)SCc1nnc2sc(-c3ccc4c(c3)OCO4)nn12,train,8,0,1,94314 +pos,POS-C002311,CC(C)(C)[C@@H]1COC(c2ccc3cccnc3n2)=N1,train,8,0,1,458310 +pos,POS-C002312,CC(C)(C)[C@@H]1NC(=O)O[C@@H]2CCC[C@H]2OC/C=C/C(F)(F)c2nc3ccccc3nc2O[C@@H]2C[C@@H](C(=O)N[C@]3(C(=O)NS(=O)(=O)C4(C)CC4)C[C@H]3C(F)F)N(C2)C1=O,train,12,0,1,417929 +pos,POS-C002313,CC(C)(C)[C@H](N)C(=O)NCc1cccc(Cn2cnc3ccccc32)c1,train,5,0,1,543114 +pos,POS-C002314,CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)C2(C)C,train,8,0,1,359965 +pos,POS-C002315,CC(C)(C)[C@H]1COC(C(C#N)C2=N[C@@H](C(C)(C)C)CO2)=N1,train,6,0,1,153553 +pos,POS-C002316,CC(C)(C)[C@H]1COC(c2cccc(C3=N[C@@H](C(C)(C)C)CO3)c2)=N1,train,5,0,1,540558 +pos,POS-C002318,CC(C)(C)[Si](C)(C)Oc1ccc2oc(=O)c3c(c2c1)CCCN3,train,6,0,1,234260 +pos,POS-C002319,CC(C)(C)[Si](OCCCN)(c1ccccc1)c1ccccc1,train,5,0,1,271023 +pos,POS-C002323,CC(C)(C)c1[nH]ncc1C(=O)O,train,9,0,1,558336 +pos,POS-C002324,CC(C)(C)c1c(C(=O)NC2C3CC4CC(C3)CC2C4)cnn1-c1ccc(C(=O)O)cc1,train,6,0,1,380632 +pos,POS-C002325,CC(C)(C)c1cc(-c2cc(-c3ccc(C(=O)O)cc3)ccc2OCCO)ccc1N1CCCC1,train,12,0,1,403059 +pos,POS-C002326,CC(C)(C)c1cc(-c2ccc(F)cc2)nn2cc(C(=O)N3CCNC(=O)C3(C)C)nc12,train,15,0,1,355596 +pos,POS-C002327,CC(C)(C)c1cc(/C=C(\C#N)C(N)=S)cc(C(C)(C)C)c1O,train,5,0,1,231469 +pos,POS-C002328,CC(C)(C)c1cc(Br)cc([C@H](CC(=O)O)NC(=O)CNC(=O)c2cc(O)cc(NC3=NCC(O)CN3)c2)c1,train,8,0,1,388003 +pos,POS-C002331,CC(C)(C)c1cc(C(=O)Nc2cccc(C(=O)Nc3ccncc3)c2)n[nH]1,train,8,0,1,285365 +pos,POS-C002332,CC(C)(C)c1cc(C(=O)Nc2nc3ccccc3s2)ccn1,train,6,0,1,168474 +pos,POS-C002335,CC(C)(C)c1cc(CN2CCCCC2)cc(C(C)(C)C)c1O,train,7,0,1,485213 +pos,POS-C002336,CC(C)(C)c1cc(Cn2cnc3sccc3c2=O)no1,train,7,0,1,64047 +pos,POS-C002337,CC(C)(C)c1cc(N2CCCC2)n2ncc(-c3ccccc3)c2n1,train,5,0,1,484002 +pos,POS-C002338,CC(C)(C)c1cc(N2CCN(Cc3csc(C4CC4)n3)CC2)ncn1,train,8,0,1,480927 +pos,POS-C002339,CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cccc4c(N)nccc34)cc2)no1,train,8,0,1,352649 +pos,POS-C002340,CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCOCC5)ccc34)cc2)no1,train,13,0,1,402867 +pos,POS-C002341,CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc4[nH]c(=O)cnc34)cc2F)n(-c2cccc(F)c2)n1,train,8,0,1,390948 +pos,POS-C002342,CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc4[nH]c(=O)cnc34)cc2F)n(-c2ccccc2)n1,train,24,0,1,391137 +pos,POS-C002346,CC(C)(C)c1cc(Nc2ccc(C(N)=O)cc2)nc(C2CC2)n1,train,4,0,1,475619 +pos,POS-C002349,CC(C)(C)c1ccc(-c2nc3nc(CNc4ccc(Br)cc4)cc(=O)n3[nH]2)cc1,train,5,0,1,333260 +pos,POS-C002351,CC(C)(C)c1ccc(-c2nnc(NC(=O)c3cccs3)s2)cc1,train,8,0,1,168655 +pos,POS-C002353,CC(C)(C)c1ccc(-c2nnc3sc(-c4cnccn4)nn23)cc1,train,5,0,1,165727 +pos,POS-C002354,CC(C)(C)c1ccc(/C=C/C(=O)Nc2ccc3c(c2)OCCO3)cc1,train,8,0,1,316528 +pos,POS-C002357,CC(C)(C)c1ccc(=O)n(C2CCN(c3ccncc3Cl)CC2)n1,train,7,0,1,226826 +pos,POS-C002358,CC(C)(C)c1ccc(=O)n(CC2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)n1,train,8,0,1,490616 +pos,POS-C002359,CC(C)(C)c1ccc(=O)n(CC2CCN(CC3(O)CCOCC3)CC2)n1,train,8,0,1,302081 +pos,POS-C002360,CC(C)(C)c1ccc(=O)n(CC2CCN(S(C)(=O)=O)CC2)n1,train,8,0,1,114396 +pos,POS-C002361,CC(C)(C)c1ccc(=O)n(CC2CN(C3CCCCC3O)C2)n1,train,6,0,1,237333 +pos,POS-C002362,CC(C)(C)c1ccc(C(=O)CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1,train,16,0,1,410963 +pos,POS-C002363,CC(C)(C)c1ccc(C(=O)N2CC(Nc3ccncn3)C2)cc1,train,8,0,1,475565 +pos,POS-C002364,CC(C)(C)c1ccc(C(=O)N2CC(Oc3ccncc3)C2)cc1,train,8,0,1,259002 +pos,POS-C002365,CC(C)(C)c1ccc(C(=O)N2CCNCC(O)C2)cc1,train,8,0,1,520921 +pos,POS-C002366,CC(C)(C)c1ccc(C(=O)NC(=S)NCC2CCCO2)cc1,train,8,0,1,192401 +pos,POS-C002367,CC(C)(C)c1ccc(C(=O)NC(=S)NCc2ccco2)cc1,train,4,0,1,524525 +pos,POS-C002371,CC(C)(C)c1ccc(C(=O)NCC2(O)CSCCSC2)cc1,train,4,0,1,195192 +pos,POS-C002373,CC(C)(C)c1ccc(C(=O)NCCC(O)c2cccs2)cc1,train,5,0,1,229726 +pos,POS-C002375,CC(C)(C)c1ccc(C(=O)NCCNC(=O)c2ccccn2)cc1,train,8,0,1,480461 +pos,POS-C002376,CC(C)(C)c1ccc(C(=O)NN2C(=O)c3ccccc3C2=O)cc1,train,5,0,1,246454 +pos,POS-C002379,CC(C)(C)c1ccc(C(=O)Nc2ccc(Nc3ccccc3)cc2)cc1,train,8,0,1,353368 +pos,POS-C002380,CC(C)(C)c1ccc(C(=O)Nc2cccc(-c3ccc4nncn4n3)c2)cc1,train,5,0,1,544994 +pos,POS-C002381,CC(C)(C)c1ccc(C(=O)Nc2nnc(-c3ccco3)s2)cc1,train,5,0,1,167510 +pos,POS-C002382,CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1,train,13,0,1,411205 +pos,POS-C002383,CC(C)(C)c1ccc(C2(NC(=O)CN3CCS(=O)(=O)CC3)CCCC2)cc1,train,5,0,1,326665 +pos,POS-C002384,CC(C)(C)c1ccc(C2CC2C(=O)N/N=C/c2cccc(F)c2)cc1,train,5,0,1,542399 +pos,POS-C002385,CC(C)(C)c1ccc(C2CCCN2C(=O)C[C@@H]2NC(=O)NC2=O)cc1,train,8,0,1,267069 +pos,POS-C002386,CC(C)(C)c1ccc(C2NC(=O)C(O)=C2C(=O)c2cccs2)cc1,train,5,0,1,250804 +pos,POS-C002387,CC(C)(C)c1ccc(CN(C(=O)Nc2ccccc2)C2CCS(=O)(=O)C2)cc1,train,8,0,1,343091 +pos,POS-C002388,CC(C)(C)c1ccc(CN(Cc2cccc(OCC(=O)O)c2)S(=O)(=O)c2cccnc2)cc1,train,8,0,1,378812 +pos,POS-C002389,CC(C)(C)c1ccc(CN2C(=O)CSc3ccccc32)cc1,train,5,0,1,257837 +pos,POS-C002390,CC(C)(C)c1ccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)cc1,train,13,0,1,399533 +pos,POS-C002391,CC(C)(C)c1ccc(CNCC2(O)CCS(=O)(=O)CC2)s1,train,5,0,1,114568 +pos,POS-C002392,CC(C)(C)c1ccc(CSc2nnnn2-c2ccccc2F)cc1,train,8,0,1,473661 +pos,POS-C002393,CC(C)(C)c1ccc(Cn2nc(-c3ccc(Cl)cc3)cc2C(=O)NO)cc1,train,15,0,1,312268 +pos,POS-C002394,CC(C)(C)c1ccc(N(C(=O)c2cnc[nH]2)C(C(=O)NC2CCCCC2)c2cccnc2)cc1,train,8,0,1,395117 +pos,POS-C002395,CC(C)(C)c1ccc(N2CC3CN(C(=O)C4CCCO4)CC3C2)nn1,train,6,0,1,536743 +pos,POS-C002396,CC(C)(C)c1ccc(N2CC3CN(C4CCN(CC(F)(F)F)C4=O)CC3C2)nn1,train,7,0,1,298610 +pos,POS-C002398,CC(C)(C)c1ccc(N2CC3CN(S(=O)(=O)CCC(F)(F)F)CC3C2)nn1,train,4,0,1,194120 +pos,POS-C002399,CC(C)(C)c1ccc(N2CC3CN(c4ccc(C#N)nc4)CC3C2)nn1,train,6,0,1,293491 +pos,POS-C002400,CC(C)(C)c1ccc(N2CC3CN(c4nc5cnccc5s4)CC3C2)nn1,train,5,0,1,293736 +pos,POS-C002402,CC(C)(C)c1ccc(N2CCN(c3ccc(C#N)nc3)CC2)nn1,train,5,0,1,530939 +pos,POS-C002403,CC(C)(C)c1ccc(N2CCN(c3ncc(F)cn3)CC2)nn1,train,5,0,1,145196 +pos,POS-C002404,CC(C)(C)c1ccc(N2CCN(c3ncnc4[nH]ncc34)CC2)nn1,train,8,0,1,189211 +pos,POS-C002405,CC(C)(C)c1ccc(NC(=O)CSc2nccc(=O)[nH]2)cc1,train,8,0,1,138179 +pos,POS-C002406,CC(C)(C)c1ccc(NC(=O)N2CC(Cn3ccnn3)C2)cc1,train,8,0,1,191013 +pos,POS-C002407,CC(C)(C)c1ccc(NC(=O)N2CC(N3CCNC(=O)C3)C2)cc1,train,5,0,1,235223 +pos,POS-C002409,CC(C)(C)c1ccc(NC(=O)N2CCN(Cc3nnnn3-c3ccc(F)cc3)CC2)cc1,train,5,0,1,357608 +pos,POS-C002410,CC(C)(C)c1ccc(NC(=O)N2CCN(c3ncccc3Cl)CC2)cc1,train,5,0,1,294383 +pos,POS-C002411,CC(C)(C)c1ccc(NC(=O)NCC2(N3CCOCC3)CCC2)cc1,train,8,0,1,301555 +pos,POS-C002412,CC(C)(C)c1ccc(NC(=O)NCC2(O)CCOCC2)cc1,train,5,0,1,526732 +pos,POS-C002413,CC(C)(C)c1ccc(NC(=O)NCC2CC(=O)N(c3ccccc3)C2)cc1,train,8,0,1,546150 +pos,POS-C002414,CC(C)(C)c1ccc(NC(=O)NCC2CN(c3ccc(F)cc3)C(=O)O2)cc1,train,8,0,1,317264 +pos,POS-C002415,CC(C)(C)c1ccc(OCC(=O)NCCN2CCOCC2)cc1,train,8,0,1,236783 +pos,POS-C002417,CC(C)(C)c1ccc(OCC(=O)Nc2cccc3ncccc23)cc1,train,8,0,1,313082 +pos,POS-C002418,CC(C)(C)c1ccc(OCC(O)CNC2CCCC2)cc1,train,7,0,1,237550 +pos,POS-C002420,CC(C)(C)c1ccc(OCC2CCN(C(=O)CC3COc4ccccc4O3)C2)nn1,train,8,0,1,358885 +pos,POS-C002421,CC(C)(C)c1ccc(OCC2CCN(CC3CCOC3)CC2)nn1,train,5,0,1,272618 +pos,POS-C002422,CC(C)(C)c1ccc(OCC2CCN(Cc3csc(C4CC4)n3)CC2)nn1,train,5,0,1,325892 +pos,POS-C002423,CC(C)(C)c1ccc(OCC2CCN(S(=O)(=O)C3CC3)C2)nn1,train,8,0,1,465030 +pos,POS-C002424,CC(C)(C)c1ccc(OCC2CCN(c3cccnc3C#N)C2)nn1,train,8,0,1,262939 +pos,POS-C002425,CC(C)(C)c1ccc(OCC2CCN(c3cnccn3)C2)nn1,train,8,0,1,191034 +pos,POS-C002426,CC(C)(C)c1ccc(OCCNC(=S)Nc2ccccc2)cc1,train,13,0,1,264614 +pos,POS-C002427,CC(C)(C)c1ccc(OCc2nn3c(-c4cccnc4)nnc3s2)cc1,train,8,0,1,479320 +pos,POS-C002428,CC(C)(C)c1ccc(Oc2nnnn2-c2ccc(C(N)=O)cc2)cc1,train,10,0,1,215010 +pos,POS-C002430,CC(C)(C)c1ccc(S(=O)(=O)N2CCC(n3nccn3)CC2)cc1,train,5,0,1,526459 +pos,POS-C002431,CC(C)(C)c1ccc(S(=O)(=O)N2CCc3nc[nH]c3C2)cc1,train,16,0,2,519972 +pos,POS-C002432,CC(C)(C)c1ccc(S(=O)(=O)NC(=O)C2CC=CCC2)s1,train,5,0,1,109443 +pos,POS-C002436,CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(-n3ccnc3)cc2)cc1,train,8,0,1,256183 +pos,POS-C002437,CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2cc[n+]([O-])cc2)cc1,train,15,0,1,332345 +pos,POS-C002438,CC(C)(C)c1ccc(S(=O)(=O)Nc2cnn(C3CCOC3)c2)cc1,train,8,0,1,190421 +pos,POS-C002439,CC(C)(C)c1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCCc2c[nH]c3ccccc23)cc1,train,8,0,1,370183 +pos,POS-C002440,CC(C)(C)c1ccc(SCC(=O)Nc2ccccn2)cc1,train,8,0,1,469176 +pos,POS-C002442,CC(C)(C)c1ccc2nnc(C3CCN(C(=O)Cc4cccc(C(F)(F)F)c4)CC3)n2n1,train,8,0,1,355561 +pos,POS-C002443,CC(C)(C)c1ccc2nnc(C3CCN(c4ncccc4C(F)(F)F)CC3)n2n1,train,8,0,1,288951 +pos,POS-C002444,CC(C)(C)c1ccc2nnc(C3CCNCC3)n2n1,train,5,0,1,455420 +pos,POS-C002445,CC(C)(C)c1ccccc1OCC(=O)N/N=C/c1ccncc1,train,8,0,1,530633 +pos,POS-C002446,CC(C)(C)c1ccccc1OCCCCCN1CCNCC1,train,15,0,1,272847 +pos,POS-C002447,CC(C)(C)c1ccccc1Oc1ncccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1,train,8,0,1,350631 +pos,POS-C002449,CC(C)(C)c1ccnc(N2CCCN(C(N)=O)CC2)n1,train,8,0,1,78772 +pos,POS-C002450,CC(C)(C)c1ccnc(N2CCOC(c3ccco3)C2)n1,train,6,0,1,145324 +pos,POS-C002451,CC(C)(C)c1cn(C2CC3CCC(C2)N3C(=O)C2CCOCC2)nn1,train,8,0,1,481126 +pos,POS-C002452,CC(C)(C)c1cn(C2CC3CCC(C2)N3C(=O)c2cscn2)nn1,train,5,0,1,470670 +pos,POS-C002454,CC(C)(C)c1cn(C2CC3CCC(C2)N3Cc2ccccn2)nn1,train,8,0,1,270482 +pos,POS-C002456,CC(C)(C)c1cn(C2CC3CCC(C2)N3c2cccc(C#N)n2)nn1,train,5,0,1,265976 +pos,POS-C002458,CC(C)(C)c1cn(C2CC3CCC(C2)N3c2ncncc2F)nn1,train,5,0,1,189752 +pos,POS-C002459,CC(C)(C)c1cn2nc(C(=O)N3CCCC3C(N)=O)ccc2n1,train,7,0,1,146595 +pos,POS-C002460,CC(C)(C)c1cn2nc(C(=O)N3CCc4sccc4C3)ccc2n1,train,8,0,1,219489 +pos,POS-C002461,CC(C)(C)c1cn2nc(C(=O)N3Cc4ccccc4C3)ccc2n1,train,5,0,1,253776 +pos,POS-C002462,CC(C)(C)c1cn2nc(C(=O)NCC3CCCO3)ccc2n1,train,7,0,1,149095 +pos,POS-C002463,CC(C)(C)c1cn2nc(C(=O)NCc3ccccc3F)ccc2n1,train,6,0,1,213241 +pos,POS-C002464,CC(C)(C)c1cn2nc(OCC3CCN(C(=O)NC4CCOCC4)CC3)ccc2n1,train,8,0,1,346525 +pos,POS-C002465,CC(C)(C)c1cnc(CCC(=O)O)o1,train,8,0,1,447182 +pos,POS-C002466,CC(C)(C)c1cnc(CSc2cnc(NC(=O)C3CCNCC3)s2)o1,train,8,0,1,193293 +pos,POS-C002467,CC(C)(C)c1cnc(NC(=O)NC2CC(O)C2(C)C)s1,train,8,0,1,455563 +pos,POS-C002470,CC(C)(C)c1csc(-c2csc(S(=O)(=O)NCCCN3CCCC3=O)c2)n1,train,8,0,1,233369 +pos,POS-C002471,CC(C)(C)c1csc(-c2csc(S(=O)(=O)NCc3ccc4c(c3)OCO4)c2)n1,train,6,0,1,253303 +pos,POS-C002472,CC(C)(C)c1csc(C2CN(C(=O)NC3CCCCC3)CCO2)n1,train,8,0,1,237354 +pos,POS-C002473,CC(C)(C)c1csc(C2CN(C(=O)c3ccncc3Cl)CCO2)n1,train,8,0,1,178483 +pos,POS-C002474,CC(C)(C)c1csc(CNc2nc(-c3cccnc3)nc3c2CCC3)n1,train,5,0,1,290857 +pos,POS-C002475,CC(C)(C)c1csc(NC(=O)C2C3CCC(O3)C2C(=O)O)n1,train,5,0,1,106090 +pos,POS-C002476,CC(C)(C)c1csc(NC(=O)CC2(n3cccc3)CCOCC2)n1,train,8,0,1,233098 +pos,POS-C002477,CC(C)(C)c1csc(NC(=O)CS(=O)(=O)c2ccccc2)n1,train,8,0,1,99493 +pos,POS-C002480,CC(C)(C)c1csc(NC(=O)CSc2nnc(N)s2)n1,train,8,0,1,16812 +pos,POS-C002482,CC(C)(C)c1csc(SCC(=O)Nc2nccs2)n1,train,8,0,1,27969 +pos,POS-C002483,CC(C)(C)c1nc(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)c3ccccc23)c2c(N)nccn12,train,6,0,1,497359 +pos,POS-C002484,CC(C)(C)c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)c(-c2ccnc(N)n2)s1,train,24,0,1,349006 +pos,POS-C002488,CC(C)(C)c1nc(CC(=O)O)cs1,train,8,0,1,442073 +pos,POS-C002489,CC(C)(C)c1nc(CCNC(=O)N2CCC3(CCO3)CC2)cs1,train,8,0,1,526811 +pos,POS-C002491,CC(C)(C)c1nc(CN2CCCS2(=O)=O)no1,train,5,0,1,5562 +pos,POS-C002494,CC(C)(C)c1nc2c3cc[nH]c(=O)c3c3cc(F)ccc3c2[nH]1,train,6,0,1,203685 +pos,POS-C002495,CC(C)(C)c1nc2ccccc2c(=O)n1N1C(=O)c2ccccc2C1=O,train,6,0,1,276757 +pos,POS-C002496,CC(C)(C)c1nc2ccccc2n1C1CN(C(=O)C2CCCCO2)C1,train,7,0,1,297914 +pos,POS-C002497,CC(C)(C)c1nc2ccccc2n1C1CN(Cc2cccnc2)C1,train,8,0,1,484007 +pos,POS-C002498,CC(C)(C)c1nc2ccccc2n1C1CN(Cc2nnc3n2CCC3)C1,train,5,0,1,540348 +pos,POS-C002499,CC(C)(C)c1nc2ccccc2n1C1CN(S(=O)(=O)C2CC2)C1,train,8,0,1,189850 +pos,POS-C002500,CC(C)(C)c1nc2ccccc2n1C1CN(c2ccnc(C3CC3)n2)C1,train,6,0,1,320365 +pos,POS-C002501,CC(C)(C)c1nc2ccccc2n1C1CN(c2nccc(C(F)(F)F)n2)C1,train,8,0,1,251773 +pos,POS-C002503,CC(C)(C)c1ncc(C(=O)NCC2CCCO2)s1,train,8,0,1,51004 +pos,POS-C002505,CC(C)(C)c1ncc(NC(=O)C2CCOCC2)cn1,train,8,0,1,76690 +pos,POS-C002506,CC(C)(C)c1ncc(NC(=O)N2CCCC(N3CCCC3)C2)cn1,train,5,0,1,237455 +pos,POS-C002508,CC(C)(C)c1ncnc(N2CCN(c3ncncc3F)CC2)c1F,train,5,0,1,463147 +pos,POS-C002509,CC(C)(C)c1ncsc1C(=O)O,train,8,0,1,435478 +pos,POS-C002511,CC(C)(C)c1nnc(C(=O)NCC2CCC3(CCOCC3)O2)o1,train,8,0,1,153580 +pos,POS-C002513,CC(C)(C)c1nnc(CN2CCCC2c2ccccc2Cl)o1,train,16,0,1,185857 +pos,POS-C002514,CC(C)(C)c1nnc(CNC(=O)NCC2(N3CCOCC3)CCCCC2)s1,train,8,0,1,273096 +pos,POS-C002515,CC(C)(C)c1nnc(N2CCCC(NS(=O)(=O)C3CC3)C2)s1,train,6,0,1,79430 +pos,POS-C002516,CC(C)(C)c1nnc(N2CCN(c3ccccc3F)CC2)s1,train,6,0,1,145190 +pos,POS-C002517,CC(C)(C)c1nnc(N2CCN(c3ncccn3)CC2)s1,train,8,0,1,511246 +pos,POS-C002518,CC(C)(C)c1nnc(NC(=O)c2sccc2Br)s1,train,5,0,1,12385 +pos,POS-C002522,CC(C)(C)c1nnc2sc(C3COc4ccccc4O3)nn12,train,8,0,1,94265 +pos,POS-C002523,CC(C)(C)c1noc(C2CC(=O)N(Cc3ccc4c(c3)OCO4)C2)n1,train,10,0,2,221605 +pos,POS-C002524,CC(C)(C)c1noc(C2CC(=O)N(Cc3cccs3)C2)n1,train,5,0,1,103012 +pos,POS-C002525,CC(C)(C)c1noc(CCC(=O)N2CCCC2)n1,train,8,0,1,51911 +pos,POS-C002526,CC(C)(C)c1noc(Cc2nnc(-c3ccc(F)cc3)o2)n1,train,5,0,1,90117 +pos,POS-C002529,CC(C)(C)c1nsc(NC(=O)N[C@@H]2C=C[C@H](CO)C2)n1,train,5,0,1,51523 +pos,POS-C002530,CC(C)(C)c1nsc(NC(=O)c2ccccc2Br)n1,train,8,0,1,41027 +pos,POS-C002532,CC(C)(C)c1ocnc1C(=O)O,train,5,0,1,435535 +pos,POS-C002534,CC(C)(C)n1cc(-c2cccc3[nH]c(=O)[nH]c23)cn1,train,21,0,1,66982 +pos,POS-C002535,CC(C)(C)n1cc(C(=O)N(CC(F)(F)F)C2CCC2)nn1,train,8,0,1,49951 +pos,POS-C002536,CC(C)(C)n1cc(C(=O)N2CC(CO)c3ccccc32)nn1,train,5,0,1,519328 +pos,POS-C002538,CC(C)(C)n1cc(C(=O)NC2(C(=O)O)CCCCCC2)cn1,train,5,0,1,464864 +pos,POS-C002539,CC(C)(C)n1cc(C(=O)NCC2CCCCO2)nn1,train,8,0,1,53020 +pos,POS-C002540,CC(C)(C)n1cc(C(=O)NS(=O)(=O)C2CCCOC2)cn1,train,5,0,1,52183 +pos,POS-C002541,CC(C)(C)n1cc(C(=O)O)nn1,train,8,0,1,431281 +pos,POS-C002542,CC(C)(C)n1cc(CC(=O)O)cn1,train,8,0,1,442454 +pos,POS-C002543,CC(C)(C)n1cc(CN(Cc2cn(CC(=O)O)nn2)Cc2cn(C(C)(C)C)nn2)nn1,train,8,0,1,272274 +pos,POS-C002546,CC(C)(C)n1cc(NC(=O)N2CCC[C@@H](CN3CCOCC3)C2)cn1,train,8,0,1,238014 +pos,POS-C002548,CC(C)(C)n1cc(NC(=O)N2CCS(=O)(=O)CC2)cn1,train,8,0,1,32702 +pos,POS-C002549,CC(C)(C)n1cnc(C(=O)NC2CC(N3CCCCC3)C2)n1,train,8,0,1,154677 +pos,POS-C002550,CC(C)(C)n1cnc(C(=O)NCC(c2ccccc2)c2ccccc2)n1,train,8,0,1,318110 +pos,POS-C002551,CC(C)(C)n1cncc1C1CCCN(C(=O)NCc2nccs2)C1,train,8,0,1,526608 +pos,POS-C002556,CC(C)(C)n1nc(Cc2cccc3ccccc23)c2c(N)ncnc21,train,8,0,1,285140 +pos,POS-C002557,CC(C)(C)n1nc(Cc2ccccc2O)c2c(N)ncnc21,train,8,0,1,139866 +pos,POS-C002558,CC(C)(C)n1nc2c(c1NC(=O)c1ccc(S(=O)(=O)N3CCCCC3)cc1)CSC2,train,5,0,1,543754 +pos,POS-C002559,CC(C)(C)n1nc2c(c1NC(=O)c1cccs1)CS(=O)(=O)C2,train,5,0,1,510306 +pos,POS-C002560,CC(C)(C)n1ncc(C(=O)O)c1-c1ccccc1,train,8,0,1,66342 +pos,POS-C002561,CC(C)(C)n1ncc2c(=O)[nH]c(N3CCC(c4ccccn4)C3)nc21,train,8,0,1,226206 +pos,POS-C002562,CC(C)(C)n1ncc2c(=O)[nH]c(NCC(O)COc3ccc(F)cc3)nc21,train,8,0,1,224197 +pos,POS-C002563,CC(C)(C)n1ncc2c(=O)n(CC(=O)NC3CCCC3)cnc21,train,5,0,1,151554 +pos,POS-C002564,CC(C)(C)n1ncc2c(=O)n(CC(=O)Nc3ccccc3C(F)(F)F)cnc21,train,8,0,1,472660 +pos,POS-C002565,CC(C)(C)n1ncc2c(=O)n(CCC(=O)N3CCN(C(=O)c4ccco4)CC3)cnc21,train,5,0,1,322362 +pos,POS-C002566,CC(C)(C)n1ncc2c(=O)n(Cc3ccccc3Cl)cnc21,train,8,0,1,129772 +pos,POS-C002568,CC(C)(C)n1ncnc1CNC(=O)NC1CCc2cc(F)ccc21,train,8,0,1,186317 +pos,POS-C002569,CC(C)(C)n1nnc(C(=O)N2CCCCC2C(=O)O)n1,train,5,0,1,32236 +pos,POS-C002571,CC(C)(CC(=O)O)CC(=O)Nc1ccc2oc3c(c2c1)CCCC3,train,8,0,1,263467 +pos,POS-C002573,CC(C)(CC(N)=O)NC(=O)c1ccc(C(=O)O)cc1,train,5,0,1,45623 +pos,POS-C002576,CC(C)(CC1Cc2ccccc2C1)NC[C@@H](O)COc1cc(CCC(=O)O)ccc1C#N,train,8,0,1,388082 +pos,POS-C002578,CC(C)(CN)NS(=O)(=O)c1ccccc1Cl,train,5,0,1,4833 +pos,POS-C002579,CC(C)(CNC(=O)CCNS(=O)(=O)c1ccc2ccccc2c1)C(=O)O,train,5,0,1,530889 +pos,POS-C002580,CC(C)(CNC(=O)CCc1cccc(Cl)c1)c1ccsc1,train,5,0,1,178797 +pos,POS-C002581,CC(C)(CNC(=O)CCn1cc([N+](=O)[O-])cn1)N1CCCC1,train,8,0,1,78837 +pos,POS-C002582,CC(C)(CNC(=O)CCn1ccccc1=O)N1CCCC1,train,8,0,1,153537 +pos,POS-C002583,CC(C)(CNC(=O)CSc1ccc(F)cc1)c1ccsc1,train,8,0,1,134375 +pos,POS-C002584,CC(C)(CNC(=O)N1CCOC2(CCOCC2)CC1)c1ccc(Cl)c(Cl)c1,train,5,0,1,298572 +pos,POS-C002585,CC(C)(CNC(=O)NC1CCN(C(=O)C2CC2)CC1)C1=CCOCC1,train,5,0,1,272654 +pos,POS-C002586,CC(C)(CNC(=O)c1ccc2ncsc2c1)c1ccsc1,train,10,0,2,127771 +pos,POS-C002587,CC(C)(CNC(=O)c1cccc(-c2noc(C(F)(F)F)n2)c1)c1coc(-c2ccccc2)n1,train,8,0,1,348456 +pos,POS-C002588,CC(C)(CNC(=O)c1cccc(F)c1)CNC(=O)c1cccc(F)c1,train,8,0,1,251547 +pos,POS-C002589,CC(C)(CNC(=O)c1ccccc1F)CNC(=O)c1ccccc1F,train,8,0,1,251563 +pos,POS-C002590,CC(C)(CNc1ccnc2c([N+](=O)[O-])cccc12)C(N)=O,train,8,0,1,67221 +pos,POS-C002591,CC(C)(CO)C(O)C(=O)NCCCO,train,10,0,1,443592 +pos,POS-C002592,CC(C)(CO)NC(=O)c1ccc(Br)o1,train,5,0,1,440845 +pos,POS-C002594,CC(C)(CO)NCc1nn(Cc2ccccc2)nc1-c1ccccc1,train,8,0,1,539904 +pos,POS-C002595,CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)Cc1ccccc1,train,15,0,1,152004 +pos,POS-C002598,CC(C)(CO)[C@@H](O)C(=O)NCCCO,train,10,0,1,443597 +pos,POS-C002602,CC(C)(Cc1c[nH]c2ccc(Cl)cc12)NCCOc1ccccc1OCC1CC1,train,8,0,1,369260 +pos,POS-C002603,CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)COc1cccc(Cl)c1C#N,train,16,0,1,366171 +pos,POS-C002604,CC(C)(Cc1ccccc1Cl)NC(=O)Cn1ccc(C(=O)O)n1,train,5,0,1,462427 +pos,POS-C002605,CC(C)(Cc1nc(-c2ccc(O)cn2)no1)C(=O)NC1=C(C(=O)O)CCCC1,train,5,0,1,260548 +pos,POS-C002606,CC(C)(Cc1nc2ccccc2[nH]1)C(=O)O,train,8,0,1,449847 +pos,POS-C002607,CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1,train,7,0,1,495048 +pos,POS-C002609,CC(C)(N)C(=O)N[C@H](COCc1ccccc1)C(=O)N1CCC2(CC1)CN(S(C)(=O)=O)c1ccccc12,train,8,0,1,497096 +pos,POS-C002611,CC(C)(N)CNC(=O)CC1CCC2(CC1)OOC1(O2)C2CC3CC(C2)CC1C3,train,16,0,1,347097 +pos,POS-C002612,CC(C)(N)c1nc(-c2ccc(Br)o2)no1,train,5,0,1,502419 +pos,POS-C002613,CC(C)(N)c1nocc1C(=O)N1CCC2(CCCCC2)C1,train,8,0,1,153489 +pos,POS-C002614,CC(C)(NC(=O)C(F)(F)F)C(=O)N1CCC(O)(Cc2ccccn2)CC1,train,8,0,1,186134 +pos,POS-C002615,CC(C)(NC(=O)C1CSc2ccccc21)C(=O)O,train,8,0,1,44541 +pos,POS-C002616,CC(C)(NC(=O)C1CSc2ccccc2O1)C(=O)O,train,8,0,1,44658 +pos,POS-C002618,CC(C)(NC(=O)O[C@@H]1CN2CCC1CC2)c1csc(-c2ccc(F)cc2)n1,train,16,0,1,291997 +pos,POS-C002619,CC(C)(NC(=O)c1ccc(F)cc1)C(=O)O,train,5,0,1,12871 +pos,POS-C002620,CC(C)(NC(=O)c1cccc(OCc2cccnc2)c1)C(=O)O,train,8,0,1,171613 +pos,POS-C002621,CC(C)(NC(=O)c1ccccc1)C(=O)O,train,8,0,1,14937 +pos,POS-C002622,CC(C)(NC(N)=O)c1cn(CCc2cccnc2)nn1,train,5,0,1,49552 +pos,POS-C002623,CC(C)(NCC(O)Cn1c(-c2ccccc2)noc1=O)c1cccc(F)c1,train,8,0,1,539187 +pos,POS-C002624,CC(C)(NS(=O)(=O)c1ccc2c(Cl)cnc(N=C(N)N)c2c1)C(=O)O,train,8,0,1,65439 +pos,POS-C002625,CC(C)(NS(=O)(=O)c1cccc(C(=O)O)c1)c1nccs1,train,5,0,1,42275 +pos,POS-C002626,CC(C)(NS(C)(=O)=O)C(=O)N1CCC2(CCCC2)CC1,train,8,0,1,511824 +pos,POS-C002627,CC(C)(NS(C)(=O)=O)C(=O)NCC(c1cccs1)N1CCOCC1,train,8,0,1,515190 +pos,POS-C002630,CC(C)(O)C(C)(C)NC(=O)Cc1noc2ccccc12,train,5,0,1,105817 +pos,POS-C002633,CC(C)(O)C(O)COc1c2occc2cc2ccc(=O)oc12,train,5,0,1,129120 +pos,POS-C002634,CC(C)(O)C1CCC(NC(=O)c2cnc3cc(OC(F)F)ccc3c2)CC1,train,5,0,1,291786 +pos,POS-C002635,CC(C)(O)C1CCC(Nc2ccc3ncc(-c4cccc(C(F)(F)F)c4)n3n2)CC1,train,7,0,1,339054 +pos,POS-C002637,CC(C)(O)C1CCCN1C(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1,train,5,0,1,139121 +pos,POS-C002638,CC(C)(O)C1CCN(Cc2noc3c2COCC3)CC1,train,8,0,1,515159 +pos,POS-C002639,CC(C)(O)CC(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)c21,train,8,0,1,384451 +pos,POS-C002640,CC(C)(O)CC(CO)NC(=O)CC(O)CC(=O)Cc1ccccc1,train,5,0,1,236576 +pos,POS-C002641,CC(C)(O)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)C3CC[C@]12C,train,8,0,1,397189 +pos,POS-C002642,CC(C)(O)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C,train,5,0,1,397166 +pos,POS-C002644,CC(C)(O)CN1CCN(C(=O)Nc2cccnc2N2CCCC2)CC1,train,8,0,1,237500 +pos,POS-C002645,CC(C)(O)CN1CCN(C(=O)c2cc3c([nH]2)CCCC3)CC1,train,8,0,1,196379 +pos,POS-C002649,CC(C)(O)CNc1nc(Nc2ccnc(C(F)(F)F)c2)nc(-c2cccc(C(F)(F)F)n2)n1,train,22,0,2,243342 +pos,POS-C002650,CC(C)(O)CNc1ncc(-c2ccnc(Nc3ccnc(Cl)c3)n2)c(CC2CC2)n1,train,7,0,1,316968 +pos,POS-C002651,CC(C)(O)COc1ccc2c(Oc3ccc(N)cc3F)ccnc2c1,train,8,0,1,248769 +pos,POS-C002655,CC(C)(O)[C@@H]1CC[C@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)[C@@H](O)CC[C@]5(C)C4=CC[C@]23C)O1,train,5,0,1,498372 +pos,POS-C002657,CC(C)(O)[C@@H]1CC[C@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]56C[C@@]46CC[C@]23C)O1,train,5,0,1,420352 +pos,POS-C002658,CC(C)(O)[C@@H]1Cc2c(cc3oc(CO)cc(=O)c3c2O)O1,train,8,0,1,513557 +pos,POS-C002659,CC(C)(O)[C@@H]1Cc2cc3ccc(=O)oc3c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2O1,train,5,0,1,293837 +pos,POS-C002660,CC(C)(O)[C@@H]1Cc2cc3ccc(=O)oc3cc2O1,train,5,0,1,62441 +pos,POS-C002661,CC(C)(O)[C@H](O)COc1c2ccoc2cc2oc(=O)ccc12,train,5,0,1,129205 +pos,POS-C002662,CC(C)(O)[C@H](O)COc1c2occc2cc2ccc(=O)oc12,train,5,0,1,129223 +pos,POS-C002663,CC(C)(O)[C@H](O)Cc1cc2ccc(=O)oc2cc1O,train,8,0,1,67751 +pos,POS-C002664,CC(C)(O)[C@H]1CC[C@@](C)([C@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]2[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C[C@]23C)O1,train,8,0,1,416913 +pos,POS-C002665,CC(C)(O)[C@H]1CC[C@@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)[C@@H](O)CC[C@@]56C[C@@]46CC[C@]23C)O1,train,5,0,1,498386 +pos,POS-C002667,CC(C)(O)[C@H]1Cc2cc3ccc(=O)oc3cc2O1,train,5,0,1,62463 +pos,POS-C002668,CC(C)(O)c1cc(Nc2cc(Oc3cn(C4CC4)nc3C3CCOCC3)ccn2)ccn1,train,4,0,1,369627 +pos,POS-C002669,CC(C)(O)c1cc2nc(-c3cnc(N)nc3)nc(N3CCOCC3)c2s1,train,6,0,1,469613 +pos,POS-C002671,CC(C)(O)c1ccccc1-c1ccc2nc(/C=C/c3ccc(C(F)(F)F)cc3)[nH]c2c1,train,4,0,1,373891 +pos,POS-C002673,CC(C)(O)c1cn(-c2ccc(-c3cc(F)c(CO)c(S(C)(=O)=O)c3)cc2F)c(C(C)(C)c2c(Cl)cccc2Cl)n1,train,8,0,1,402190 +pos,POS-C002674,CC(C)(O)c1cn(-c2ccc(-c3cccc(S(C)(=O)=O)c3)cc2)c(C(C)(C)c2ccccc2Cl)n1,train,4,0,1,398526 +pos,POS-C002675,CC(C)(O)c1cn(CC2CC(=O)N(Cc3ccccc3)C2)nn1,train,5,0,1,188082 +pos,POS-C002677,CC(C)(O)c1nc(-c2cccc(CNC(=O)c3cnc(-c4ccccn4)nc3)c2)no1,train,6,0,1,332082 +pos,POS-C002678,CC(C)(O)c1ncc(-c2cc([N+](=O)[O-])c(N)c(C3CCCO3)c2F)cn1,train,8,0,1,175057 +pos,POS-C002679,CC(C)(OCc1nn(Cc2ccccc2)c2ccccc12)C(=O)O,train,5,0,1,252604 +pos,POS-C002681,CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](O)COc1c2ccoc2cc2oc(=O)ccc12,train,5,0,1,341567 +pos,POS-C002682,CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]1CC[C@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]56C[C@@]46CC[C@]23C)O1,train,8,0,1,420369 +pos,POS-C002685,CC(C)(Oc1cc2c(cc1-c1cncc(C#N)c1)CCO2)C(=O)O,train,5,0,1,204312 +pos,POS-C002686,CC(C)(Oc1ccc(Br)cc1)C(=O)Nc1ccccc1N1CCOCC1,train,13,0,1,288623 +pos,POS-C002687,CC(C)(Oc1ccc(CCNC(=O)c2ccc(-c3ccc(Cl)cc3)o2)cc1)C(=O)O,train,8,0,1,350559 +pos,POS-C002688,CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(=O)O,train,13,0,1,251460 +pos,POS-C002689,CC(C)(Oc1ccc(Cl)cc1)C(=O)NC1CN(c2ccccn2)C1,train,8,0,1,216136 +pos,POS-C002691,CC(C)(Oc1ccc(Cl)cc1)C(=O)NCC1(N2CCOCC2)CCC1,train,8,0,1,269835 +pos,POS-C002692,CC(C)(Oc1ccc(Cl)cc1)C(=O)NCCCn1ccnc1,train,8,0,1,141356 +pos,POS-C002693,CC(C)(Oc1ccc(Cl)cc1)C(=O)NCCN1CCOCC1,train,8,0,1,150132 +pos,POS-C002694,CC(C)(Oc1ccc(Cl)cc1)C(=O)OCCOC(=O)c1cccnc1,train,8,0,1,209144 +pos,POS-C002696,CC(C)(Oc1ccc(NC(=O)Nc2ccc(Cc3ccc(NC(=O)Nc4ccc(OC(C)(C)C(=O)O)cc4)c(Cl)c3)cc2Cl)cc1)C(=O)O,train,4,0,1,414886 +pos,POS-C002697,CC(C)(Sc1ccc(CCN(CCCCC2CCCCC2)C(=O)NC2CCCCC2)cc1)C(=O)O,train,24,0,1,404554 +pos,POS-C002698,CC(C)(Sc1ccncc1-c1ccc(C#N)c2ccccc12)C(=O)O,train,8,0,1,275453 +pos,POS-C002699,CC(C)(c1ccccc1)c1nnc(NC(=O)C2CC23CCNCC3)s1,train,8,0,1,265834 +pos,POS-C002700,CC(C)(c1ccccc1)c1nnc(NC(=O)N2CCCC(CO)C2)s1,train,5,0,1,231510 +pos,POS-C002702,CC(C)/C=C1\NC(=O)C(C(C)C)n2c1nc1c(O)cccc1c2=O,train,8,0,1,221140 +pos,POS-C002705,CC(C)=C(C)CC(O)C(C)C1CCC2C3C4OC4C4(O)CC(OC5OC(CO)C(OC6OC(CO)C(OC7OC(CO)C(O)C(O)C7O)C(O)C6O)C(O)C5O)CC(O)C4(C)C3CCC12C,train,5,0,1,423018 +pos,POS-C002708,CC(C)=C1C[C@@]2(C)C(=CC1=O)CC[C@@H](OC(=O)/C(C)=C/CO)[C@@H]2C,train,2,0,1,299802 +pos,POS-C002709,CC(C)=CC(=O)CCC(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1,train,8,0,1,498124 +pos,POS-C002710,CC(C)=CC(=O)OC(C)(C)C1Cc2cc3ccc(=O)oc3cc2O1,train,8,0,1,254621 +pos,POS-C002712,CC(C)=CC1C(C(=O)NC2CC(C(=O)O)C2)C1(C)C,train,5,0,1,113199 +pos,POS-C002714,CC(C)=CCC/C(C)=C/CC/C(C)=C/COc1ccc2ccc(=O)oc2c1,train,5,0,1,494298 +pos,POS-C002716,CC(C)=CCC/C(C)=C/CCC1(C)Oc2c(c(O)cc3c2CN(C(CCC(=O)O)C(=O)O)C3=O)CC1O,train,8,0,1,400667 +pos,POS-C002717,CC(C)=CCC/C(C)=C/CNCCNC1C2CC3CC(C2)CC1C3,train,8,0,1,347273 +pos,POS-C002719,CC(C)=CCC/C(C)=C/COc1c2occc2cc2ccc(=O)oc12,train,5,0,1,487183 +pos,POS-C002720,CC(C)=CCC/C(C)=C/COc1ccc2ccc(=O)oc2c1,train,10,0,1,479953 +pos,POS-C002723,CC(C)=CCC/C(C)=C/Cc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)C1=C[C@@H]3C[C@H]4C(C)(C)O[C@@](C/C=C(/C)C(=O)O)(C3=O)[C@@]14O2,train,8,0,1,417976 +pos,POS-C002724,CC(C)=CCC/C(C)=C/Cc1c(O)ccc(C(=O)/C=C/c2ccc(O)cc2)c1O,train,8,0,1,379345 +pos,POS-C002725,CC(C)=CCC/C(C)=C/Cc1cc(-c2coc3cc(O)ccc3c2=O)ccc1O,train,13,0,1,377743 +pos,POS-C002727,CC(C)=CCCC(C)(O)C1Cc2cc(C(=O)O)cc(CC=C(C)C)c2O1,train,5,0,1,345553 +pos,POS-C002728,CC(C)=CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CO,train,5,0,1,556516 +pos,POS-C002729,CC(C)=CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O,train,8,0,1,425407 +pos,POS-C002730,CC(C)=CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)C(O)CC/C(C)=C/CC/C(C)=C/CO,train,8,0,1,422817 +pos,POS-C002731,CC(C)=CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)C(O)CC/C(C)=C/CC/C(C)=C/CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,train,8,0,1,425418 +pos,POS-C002733,CC(C)=CCCC(C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)C3CC[C@]12C,train,5,0,1,421487 +pos,POS-C002734,CC(C)=CCCC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CC(O)C(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC12C,train,8,0,1,424287 +pos,POS-C002735,CC(C)=CCCC(C)(OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4OC4OCC(O)C(O)C4O)C(C)(C)C3CCC12C,train,8,0,1,426694 +pos,POS-C002736,CC(C)=CCCC(C)(OC1OC(COC2OC(CO)C(O)C(OC3OCC(O)C(O)C3O)C2O)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC12C,train,8,0,1,426686 +pos,POS-C002737,CC(C)=CCCC1(C)Oc2cc3c(c4c2C2C(O4)C(C)(O)CCC21)CN(C(CCC(=O)O)C(=O)O)C3=O,train,8,0,1,400182 +pos,POS-C002738,CC(C)=CCC[C@@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O)C[C@]12C,train,5,0,1,407931 +pos,POS-C002739,CC(C)=CCC[C@@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C,train,5,0,1,417020 +pos,POS-C002740,CC(C)=CCC[C@@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C[C@]12C,train,5,0,1,421517 +pos,POS-C002741,CC(C)=CCC[C@@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C,train,8,0,1,421468 +pos,POS-C002742,CC(C)=CCC[C@@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C,train,13,0,1,423446 +pos,POS-C002743,CC(C)=CCC[C@@](O)(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C=O)CC[C@H](O[C@@H]4OC[C@H](O)[C@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C,train,5,0,1,425610 +pos,POS-C002744,CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)CC1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C,train,5,0,1,556290 +pos,POS-C002746,CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)C[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C,train,5,0,1,556340 +pos,POS-C002747,CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)CC1[C@@]3(C)CC[C@H](O)C(C)(C)C3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C,train,8,0,1,556295 +pos,POS-C002749,CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C,train,5,0,1,416957 +pos,POS-C002751,CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C,train,5,0,1,423506 +pos,POS-C002752,CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C,train,5,0,1,421522 +pos,POS-C002753,CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3[C@@H](O)C[C@]12C,train,5,0,1,424303 +pos,POS-C002754,CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C,train,8,0,1,426652 +pos,POS-C002755,CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)C1[C@H](O)CC1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)C3CC[C@]12C,train,8,0,1,425794 +pos,POS-C002756,CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O)C[C@]12C,train,8,0,1,420452 +pos,POS-C002757,CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2OC[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C,train,8,0,1,426668 +pos,POS-C002758,CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)C1[C@H](O)CC1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)C3CC[C@]12C,train,8,0,1,425782 +pos,POS-C002764,CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C,train,8,0,1,424226 +pos,POS-C002765,CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C,train,3,0,1,426002 +pos,POS-C002766,CC(C)=CCC[C@]1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1)O[C@@]12C(=C[C@H]4C[C@@H]1C(C)(C)O[C@]2(C/C=C(/C)C(=O)O)C4=O)C3=O,train,8,0,1,555741 +pos,POS-C002767,CC(C)=CCC[C@]1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1)O[C@]12C(=C[C@@H]4C[C@H]1C(C)(C)O[C@@]2(C/C=C(/C)C(=O)O)C4=O)C3=O,train,5,0,1,555736 +pos,POS-C002768,CC(C)=CCNC(=O)N1CCOC2(CCS(=O)(=O)CC2)C1,train,5,0,1,79158 +pos,POS-C002769,CC(C)=CCNc1ncnc2nc[nH]c12,train,5,0,1,3386 +pos,POS-C002770,CC(C)=CCOc1c2ccoc2c(OCC=C(C)C)c2oc(=O)ccc12,train,8,0,1,314775 +pos,POS-C002771,CC(C)=CCOc1c2ccoc2cc2oc(=O)ccc12,train,5,0,1,121931 +pos,POS-C002772,CC(C)=CCOc1c2occc2cc2ccc(=O)oc12,train,8,0,1,121968 +pos,POS-C002773,CC(C)=CCOc1cc2oc(=O)ccc2cc1O,train,5,0,1,62458 +pos,POS-C002774,CC(C)=CCOc1ccc(/C=C/C(=O)c2ccc(OCC=C(C)C)cc2OCC(=O)O)cc1,train,13,0,1,394214 +pos,POS-C002775,CC(C)=CC[C@]12Oc3cc(O)c([C@H]4C=C(C)C[C@H](c5ccc(O)cc5O)[C@H]4C(=O)c4ccc(O)cc4O)c(O)c3C(=O)[C@@]1(O)Oc1cc(O)ccc12,train,8,0,1,419463 +pos,POS-C002776,CC(C)=CCc1c(-c2ccc(O)c3c2OC(C)(C)C=C3)oc2cc(O)cc(O)c2c1=O,train,8,0,1,376417 +pos,POS-C002777,CC(C)=CCc1c(-c2ccc(O)cc2O)oc2c(CC=C(C)C)c(O)cc(O)c2c1=O,train,12,0,1,377823 +pos,POS-C002778,CC(C)=CCc1c(-c2ccc(O)cc2O)oc2c([C@H]3C=C(C)C[C@@H](c4ccc(O)cc4O)[C@@H]3C(=O)c3ccc(O)cc3O)c(O)cc(O)c2c1=O,train,8,0,1,419447 +pos,POS-C002779,CC(C)=CCc1c(-c2ccc(O)cc2O)oc2c3c(cc(O)c2c1=O)OC(C)(C)C=C3,train,5,0,1,376365 +pos,POS-C002780,CC(C)=CCc1c(O)c(CC=C(C)C)c2oc3c(O)cccc3c(=O)c2c1O,train,8,0,1,354258 +pos,POS-C002781,CC(C)=CCc1c(O)c(CC=C(C)C)c2occ(-c3ccc(O)c(O)c3)c(=O)c2c1O,train,6,0,1,377906 +pos,POS-C002783,CC(C)=CCc1c(O)c(CC=C(C)C)c2occ(-c3ccc(O)cc3O)c(=O)c2c1O,train,8,0,1,377882 +pos,POS-C002785,CC(C)=CCc1c(O)cc(O)c2c(=O)c(-c3ccc(O)cc3)coc12,train,8,0,1,278881 +pos,POS-C002786,CC(C)=CCc1c(O)cc(O)c2c(=O)c(-c3ccc(O)cc3O)coc12,train,8,0,1,537880 +pos,POS-C002787,CC(C)=CCc1c(O)cc(O)c2c(=O)c(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(-c3ccc(O)cc3)oc12,train,8,0,1,386524 +pos,POS-C002788,CC(C)=CCc1c(O)cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc12,train,8,0,1,278889 +pos,POS-C002789,CC(C)=CCc1c(O)cc(O)c2c1O[C@H](c1ccc(O)cc1)CC2=O,train,5,0,1,283954 +pos,POS-C002790,CC(C)=CCc1c(O)cc2oc3cc(O)c(O)c(CC=C(C)C)c3c(=O)c2c1O,train,13,0,1,354266 +pos,POS-C002792,CC(C)=CCc1c(O)cc2occ(-c3ccc(O)cc3)c(=O)c2c1O,train,8,0,1,278897 +pos,POS-C002793,CC(C)=CCc1c(O)ccc(-c2coc3cc(O)cc(O)c3c2=O)c1O,train,8,0,1,537872 +pos,POS-C002797,CC(C)=CCc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c2c(=O)c(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(-c3ccc(O)cc3)oc12,train,8,0,1,410846 +pos,POS-C002798,CC(C)=CCc1c2c(c(O)c3c(=O)c(-c4ccc(O)c(O)c4)coc13)C=CC(C)(C)O2,train,5,0,1,376383 +pos,POS-C002799,CC(C)=CCc1c2c(c(O)c3c(=O)c(-c4ccc(O)cc4O)coc13)C=CC(C)(C)O2,train,5,0,1,376388 +pos,POS-C002803,CC(C)=CCc1c2c(c3occ(-c4ccc(O)cc4O)c(=O)c3c1O)C=CC(C)(C)O2,train,8,0,1,376401 +pos,POS-C002805,CC(C)=CCc1c2ccoc2c(O)c2oc(=O)ccc12,train,4,0,1,122018 +pos,POS-C002806,CC(C)=CCc1cc(-c2cc(=O)c3c(O)cc(O)c(CC=C(C)C)c3o2)cc(O)c1O,train,8,0,1,377919 +pos,POS-C002809,CC(C)=CCc1cc(-c2coc3c(CC=C(C)C)c(O)ccc3c2=O)ccc1O,train,8,0,1,377769 +pos,POS-C002810,CC(C)=CCc1cc(-c2coc3cc(O)cc(O)c3c2=O)cc(O)c1O,train,8,0,1,537888 +pos,POS-C002812,CC(C)=CCc1cc(C(=O)/C=C/c2ccc(O)cc2)c(O)cc1O,train,8,0,1,283930 +pos,POS-C002813,CC(C)=CCc1cc(C(O)C2NC(=O)CNC(=O)C(Cc3c[nH]c4ccccc34)NC(=O)C3CCCN3C(=O)CNC(=O)C(C(C)C)NC(=O)CNC2=O)ccc1O,train,5,0,1,499606 +pos,POS-C002815,CC(C)=CCc1cc(CC(N)C(=O)O)ccc1O,train,5,0,1,74588 +pos,POS-C002817,CC(C)=CCc1cc2c(=O)cc(-c3ccc(O)cc3)oc2cc1O,train,5,0,1,278789 +pos,POS-C002819,CC(C)=CCc1cc2c(cc1O)oc(=O)c1c3ccc(O)cc3oc21,train,4,0,1,275937 +pos,POS-C002820,CC(C)=CCc1cc2ccc(=O)oc2cc1O,train,8,0,1,62358 +pos,POS-C002822,CC(C)=CCn1cnc2c(-c3ccccc3)nsc2c1=O,train,5,0,1,124521 +pos,POS-C002824,CC(C)=C[C@@H]1CO[C@]23C[C@]4(CO2)[C@H](CC[C@@H]2[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](COS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](CO)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]24C)[C@H]3[C@@]1(C)O,train,8,0,1,422997 +pos,POS-C002825,CC(C)=C[C@@H]1CO[C@]23C[C@]4(CO2)[C@H](CC[C@@H]2[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](CO)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]24C)[C@H]3[C@@]1(C)O,train,8,0,1,556601 +pos,POS-C002826,CC(C)=C[C@H]1C[C@](C)(O)[C@@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1,train,8,0,1,425546 +pos,POS-C002828,CC(C)=C[C@H]1C[C@](C)(O)[C@@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](CO)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1,train,8,0,1,556578 +pos,POS-C002829,CC(C)=NNC1=NC(=O)C(CC(=O)Nc2cc(C)cc(C)c2)S1,train,5,0,1,143448 +pos,POS-C002831,CC(C)C(=O)N1CCC(C(=O)N(CC(=O)O)Cc2ccccc2)CC1,train,10,0,1,268516 +pos,POS-C002832,CC(C)C(=O)N1CCC(C(=O)NC2(c3ccc(F)cc3)CCOCC2)CC1,train,5,0,1,543829 +pos,POS-C002833,CC(C)C(=O)N1CCC(C(=O)NC2CN(C)Cc3ccccc32)CC1,train,8,0,1,300112 +pos,POS-C002834,CC(C)C(=O)N1CCC(C(=O)O)CC1,train,5,0,1,5761 +pos,POS-C002835,CC(C)C(=O)N1CCC(c2cn(C)c3ncc(NC(=O)c4cccc(C#N)c4)c(C(F)(F)F)c23)CC1,train,8,0,1,384978 +pos,POS-C002836,CC(C)C(=O)N1CCCC1C(=O)O,train,8,0,1,443025 +pos,POS-C002837,CC(C)C(=O)N1CCCCC1C(=O)O,train,8,0,1,5766 +pos,POS-C002839,CC(C)C(=O)N1CCCN(C(=O)NC(C)C(F)(F)F)CC1,train,8,0,1,52678 +pos,POS-C002840,CC(C)C(=O)N1CCCN(C(=O)Nc2ccccc2N2CCCC2=O)CC1,train,8,0,1,299286 +pos,POS-C002841,CC(C)C(=O)N1CCCN(C(=O)c2cccc(C(=O)O)c2)CC1,train,5,0,1,187074 +pos,POS-C002842,CC(C)C(=O)N1CCCN(C(=O)c2ccnc(-n3ccnc3)c2)CC1,train,8,0,1,229227 +pos,POS-C002843,CC(C)C(=O)N1CCCN(S(=O)(=O)N2CCCCC2C)CC1,train,8,0,1,115320 +pos,POS-C002846,CC(C)C(=O)N1CCN(C(=O)NCc2cc(-c3ccc(F)cc3F)on2)CC1,train,8,0,1,258211 +pos,POS-C002847,CC(C)C(=O)N1CCN(C(=O)Nc2ccccc2C(F)(F)F)CC1,train,8,0,1,141632 +pos,POS-C002848,CC(C)C(=O)N1CCc2cc(Br)c(S(N)(=O)=O)cc21,train,5,0,1,27247 +pos,POS-C002849,CC(C)C(=O)N1CCc2cc(S(=O)(=O)N3CCOCC3)ccc21,train,5,0,1,464092 +pos,POS-C002850,CC(C)C(=O)NC(=S)Nc1ccc(C(=O)N2CCCCCC2)cc1,train,8,0,1,233106 +pos,POS-C002851,CC(C)C(=O)NC(=S)Nc1ccc(Nc2ccccc2)cc1,train,8,0,1,176600 +pos,POS-C002854,CC(C)C(=O)NC1CCCN(C(=O)C(C)(C)c2ccccc2F)C1,train,8,0,1,269966 +pos,POS-C002855,CC(C)C(=O)NC1CCCN(C(=O)CCc2ccccc2C(=O)O)C1,train,5,0,1,268526 +pos,POS-C002856,CC(C)C(=O)NC1CCCN(C(=O)c2cccnc2N2CCCC2)C1,train,6,0,1,536695 +pos,POS-C002857,CC(C)C(=O)NCC(Cc1cccc(F)c1)N1CCCCC1=O,train,8,0,1,531533 +pos,POS-C002858,CC(C)C(=O)NCC(c1ccc2c(c1)OCO2)N1CCOCC1,train,8,0,1,192968 +pos,POS-C002859,CC(C)C(=O)NCC(c1ccccc1Cl)c1c[nH]c2ccccc12,train,10,0,1,538660 +pos,POS-C002860,CC(C)C(=O)NCC1CCCN(C(=O)c2c3c(nc4ccccc24)CCC3)C1,train,8,0,1,358633 +pos,POS-C002861,CC(C)C(=O)NCC1CCCN(Cc2nc(-c3ccc(F)cc3)no2)C1,train,8,0,1,266618 +pos,POS-C002864,CC(C)C(=O)NCCc1nc2ccccc2n1C(C)c1ccccc1,train,8,0,1,319822 +pos,POS-C002868,CC(C)C(=O)Nc1cc(C(=O)N2CCOCC2C2CC2)ccn1,train,8,0,1,190052 +pos,POS-C002869,CC(C)C(=O)Nc1cc(C(=O)NCc2ccccc2)ccn1,train,8,0,1,175295 +pos,POS-C002871,CC(C)C(=O)Nc1cc(C(=O)O)c(F)cc1F,train,5,0,1,11321 +pos,POS-C002872,CC(C)C(=O)Nc1cc(C(=O)O)ccn1,train,8,0,1,446827 +pos,POS-C002874,CC(C)C(=O)Nc1ccc(C(=O)O)cc1,train,5,0,1,14901 +pos,POS-C002875,CC(C)C(=O)Nc1ccc(Cl)c(C(=O)O)c1,train,5,0,1,12652 +pos,POS-C002878,CC(C)C(=O)Nc1ccc(SCCN(C(C)C)C(C)C)nn1,train,16,0,2,155063 +pos,POS-C002880,CC(C)C(=O)Nc1cccc(NC(=O)Cc2cccc3ccccc23)c1,train,8,0,1,334042 +pos,POS-C002884,CC(C)C(=O)Nc1nc2cc(NC(=O)C3CCN(S(=O)(=O)N4CCCC4)CC3)ccc2s1,train,8,0,1,325435 +pos,POS-C002885,CC(C)C(=O)Nc1nc2n(n1)C(c1ccc(F)cc1)CC(c1ccc(Cl)cc1)N2,train,8,0,1,310084 +pos,POS-C002886,CC(C)C(=O)Nc1ncc(-c2cc(C(F)F)nn2-c2c(Cl)cccc2Cl)s1,train,8,0,1,158549 +pos,POS-C002887,CC(C)C(=O)Nc1ncc(Cc2cccc(C(F)(F)F)c2)s1,train,8,0,1,89801 +pos,POS-C002889,CC(C)C(=O)Nc1ncccc1C(=O)NC1CN(C(=O)OC(C)(C)C)C1,train,8,0,1,235423 +pos,POS-C002890,CC(C)C(=O)OC1c2cc3ccc(=O)oc3cc2OC1C(C)(C)OC(=O)C(C)C,train,5,0,1,341746 +pos,POS-C002891,CC(C)C(=O)OCC(=O)[C@@]12O[C@H](C3CCCCC3)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C,train,13,0,1,411530 +pos,POS-C002892,CC(C)C(=O)OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(N)nc2=O)[C@H](OC(=O)C(C)C)[C@@H]1OC(=O)C(C)C,train,8,0,1,326003 +pos,POS-C002895,CC(C)C(=O)c1c(C(C)C)nn2ccccc12,train,16,0,1,71437 +pos,POS-C002897,CC(C)C(C(=O)N1CC2COCC(C1)O2)N1CCCC1=O,train,5,0,1,113624 +pos,POS-C002898,CC(C)C(C(=O)N1CCC(C)(C(=O)O)C1)N1C(=O)c2ccccc2C1=O,train,7,0,1,259351 +pos,POS-C002899,CC(C)C(C(=O)N1CCOC(c2cccc(F)c2)C1)N1CCCC1=O,train,8,0,1,266584 +pos,POS-C002900,CC(C)C(C(=O)NC(Cc1ccccc1)c1nc2ccccc2[nH]1)N1Cc2ccccc2C1=O,train,16,0,1,398456 +pos,POS-C002903,CC(C)C(C(=O)Nc1nccs1)c1ccc(Cl)cc1,train,5,0,1,63041 +pos,POS-C002904,CC(C)C(C(=O)O)N1CCCC1=O,train,8,0,1,442978 +pos,POS-C002906,CC(C)C(C(=O)O)c1ncn[nH]1,train,5,0,1,431276 +pos,POS-C002907,CC(C)C(C(=O)O)n1ccnc1,train,8,0,1,558459 +pos,POS-C002908,CC(C)C(C(=O)O)n1cnc2cc(F)c(F)cc21,train,8,0,1,23569 +pos,POS-C002909,CC(C)C(C(=O)O)n1cnc2ccccc21,train,8,0,1,449821 +pos,POS-C002911,CC(C)C(C)(NC(=O)c1cccnc1)C(=O)O,train,8,0,1,29312 +pos,POS-C002912,CC(C)C(C)(NCc1nc(C(C)(C)C)co1)C(N)=O,train,8,0,1,79546 +pos,POS-C002913,CC(C)C(C)(O)CNS(=O)(=O)c1cnn(CC(=O)O)c1,train,5,0,1,18746 +pos,POS-C002916,CC(C)C(C)NC(=O)C1CCN(C(=O)c2cn[nH]n2)CC1,train,5,0,1,455593 +pos,POS-C002918,CC(C)C(CNC(=O)NCc1ccccc1-n1ccnc1)N1CCOCC1,train,8,0,1,485025 +pos,POS-C002920,CC(C)C(Cn1ccnn1)NC(=O)Cn1ccc2ccccc21,train,8,0,1,184378 +pos,POS-C002921,CC(C)C(Cn1nccn1)NC(=O)c1ccc(-c2ccsc2)cc1,train,5,0,1,219616 +pos,POS-C002923,CC(C)C(N)C(=O)NC(Cc1ccccc1)C(=O)O,train,5,0,1,511188 +pos,POS-C002924,CC(C)C(N)CC(=O)O,train,8,0,1,429027 +pos,POS-C002925,CC(C)C(NC(=O)C(c1ccccc1)C(C)C)c1ccccc1,train,8,0,1,323630 +pos,POS-C002926,CC(C)C(NC(=O)C1Cc2ccc(Cl)cc21)C(=O)O,train,5,0,1,65522 +pos,POS-C002927,CC(C)C(NC(=O)Cc1c[nH]c2ccccc12)c1nnc2ccccn12,train,8,0,1,285268 +pos,POS-C002928,CC(C)C(NC(=O)N1CCN(c2ccccc2)CC1)C(=O)Nc1ccc(O)cc1,train,8,0,1,343429 +pos,POS-C002929,CC(C)C(NC(=O)N1CCN(c2ncccn2)CC1)C(=O)O,train,5,0,1,77302 +pos,POS-C002931,CC(C)C(NC(=O)OCc1ccccc1)C(=O)NC1CCCCC1,train,5,0,1,271270 +pos,POS-C002932,CC(C)C(NC(=O)[C@H]1CCCC(=O)N1)c1nnc2ccccn12,train,8,0,1,146416 +pos,POS-C002935,CC(C)C(NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)O,train,5,0,1,151945 +pos,POS-C002936,CC(C)C(NC(=O)c1ccc(O)cc1)C(=O)N1CCCC1C(=O)Nc1c(O)cccc1C(=O)O,train,8,0,1,368191 +pos,POS-C002937,CC(C)C(NC(=O)c1cccc(=O)n1C)c1nc(C2CC2)no1,train,8,0,1,143629 +pos,POS-C002938,CC(C)C(NC(=O)c1ccccc1)C(=O)N/N=C/c1ccccc1,train,8,0,1,256046 +pos,POS-C002939,CC(C)C(NC(=O)c1ccccc1)C(=O)NCc1cc(=O)n(C)c(=O)n1C,train,8,0,1,265625 +pos,POS-C002942,CC(C)C(NC(=O)c1cn(-c2ccccc2)nn1)C(=O)O,train,5,0,1,67255 +pos,POS-C002943,CC(C)C(NC(=O)c1cnn2c1OCCC2)c1cccc(C(F)(F)F)c1,train,8,0,1,216531 +pos,POS-C002944,CC(C)C(NC(=O)c1csc(C2CC2)n1)c1nn[nH]n1,train,5,0,1,450517 +pos,POS-C002945,CC(C)C(NC=O)C(=O)OCC(O)C(O)C(O)C(O)COC(=O)C(NC=O)C(C)C,train,5,0,1,532199 +pos,POS-C002946,CC(C)C(NCc1cccc(O)c1Cl)c1nc(C2CC2)no1,train,5,0,1,141292 +pos,POS-C002948,CC(C)C(O)(CO)CCO[C@@H]1O[C@H](CO[C@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,train,5,0,1,532242 +pos,POS-C002949,CC(C)C(O)CC(=O)N1CCC(Cc2ccccc2)CC1,train,8,0,1,236391 +pos,POS-C002951,CC(C)C(O)P(=O)(OCc1ccccc1)c1ccc(N(C)C)cc1,train,8,0,1,480885 +pos,POS-C002952,CC(C)C(Oc1ccc(Br)cc1)c1noc(CN2CCCC2=O)n1,train,5,0,1,178290 +pos,POS-C002953,CC(C)C/C(=N\NC(=O)C1CC1c1ccccc1)c1ccccc1,train,5,0,1,317353 +pos,POS-C002954,CC(C)C1(C(=O)O)CCN(S(=O)(=O)c2cccs2)C1,train,5,0,1,31026 +pos,POS-C002955,CC(C)C1(C(=O)O)CNC(=O)C1,train,5,0,1,501799 +pos,POS-C002956,CC(C)C1(CNC(=O)Nc2cc(=O)n(C)cc2Br)CC1,train,5,0,1,75040 +pos,POS-C002957,CC(C)C1(CO)CCCN(CCc2nc(-c3cccc(Cl)c3)no2)C1,train,8,0,1,268118 +pos,POS-C002958,CC(C)C1(O)NC(=O)C(CC2(O)c3ccccc3N3C(=O)C(C)(C)NC32)n2c1nc1ccccc1c2=O,train,8,0,1,392843 +pos,POS-C002959,CC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2([C@@H](O)CN(CCN(C)C)Cc2ccc(Cl)cc2)CC1=O,train,5,0,1,423597 +pos,POS-C002961,CC(C)C1=CC(=O)[C@@](C)([C@H]2[C@H](O)C[C@@]3(C)[C@@H]4CC=C5[C@@H](CC[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C5(C)C)[C@]4(C)C(=O)C[C@]23C)O1,train,8,0,1,420920 +pos,POS-C002963,CC(C)C1C(=O)NCCN1C(=O)Nc1ccc(C(F)(F)F)nc1,train,8,0,1,454514 +pos,POS-C002964,CC(C)C1CC(CC(=O)NS(=O)(=O)c2cnn3c2OCCC3)CCO1,train,5,0,1,153676 +pos,POS-C002965,CC(C)C1CC(N)(C(=O)O)c2ccccc21,train,5,0,1,452243 +pos,POS-C002966,CC(C)C1CC(NC(=O)c2[nH]ncc2C(F)(F)F)C1,train,5,0,1,29057 +pos,POS-C002967,CC(C)C1CCC(C(=O)NCCc2nnc3c(=O)[nH]ccn23)CC1,train,8,0,1,194965 +pos,POS-C002968,CC(C)C1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2nnc3ccccn23)CC1,train,8,0,1,388547 +pos,POS-C002969,CC(C)C1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)CO)CC1,train,5,0,1,491350 +pos,POS-C002970,CC(C)C1CCC(C(=O)N[C@H](Cc2ccccc2)C(=O)N2CCC(C(N)=O)CC2)CC1,train,8,0,1,382491 +pos,POS-C002972,CC(C)C1CCC(C(=O)N[C@H](Cc2ccccc2)C(=O)NC2CC2)CC1,train,5,0,1,346101 +pos,POS-C002974,CC(C)C1CCC(C(=O)N[C@H](Cc2ccccc2)C(=O)NCc2ccccn2)CC1,train,8,0,1,381475 +pos,POS-C002976,CC(C)C1CCC(C(=O)N[C@H](Cc2ccccc2)C(=O)Nc2cnn(C)c2)CC1,train,8,0,1,360107 +pos,POS-C002977,CC(C)C1CCC(C(=O)N[C@H](Cc2ccccc2)C(=O)Nc2nncs2)CC1,train,5,0,1,324228 +pos,POS-C002978,CC(C)C1CCC(C(=O)N[C@H](Cc2ccccc2)C(=O)O)CC1,train,16,0,1,270812 +pos,POS-C002980,CC(C)C1CCCN(C(=O)NCc2cc3ccccc3n(C)c2=O)C1,train,8,0,1,297832 +pos,POS-C002981,CC(C)C1CCCN1C(=O)NC1CCN(C(=O)c2ccccc2)CC1,train,8,0,1,300040 +pos,POS-C002982,CC(C)C1CCc2[nH]c(=O)c(C(=O)O)cc2C1,train,6,0,1,47678 +pos,POS-C002983,CC(C)C1CN(C(=O)C(Cc2ccccc2)NC(=O)c2cccs2)C1,train,8,0,1,483746 +pos,POS-C002986,CC(C)C1CN(C(=O)c2ccc3nnnn3c2)CCO1,train,1,0,1,47435 +pos,POS-C002987,CC(C)C1CN(C(=O)c2ncccc2O)CCCO1,train,8,0,1,511120 +pos,POS-C002988,CC(C)C1CN(C(C)C(=O)NCc2ccc(C(=O)O)cc2)CCO1,train,8,0,1,234868 +pos,POS-C002993,CC(C)C1NC(=O)CNC(=O)C2CCCN2C(=O)C(Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)C(C(O)c2ccc(O)cc2)NC(=O)CNC1=O,train,8,0,1,416055 +pos,POS-C002994,CC(C)C1NC(=O)CNC(=O)C2CCCN2C(=O)C(Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)C(Cc2ccc(O)cc2)NC(=O)CNC1=O,train,8,0,1,416034 +pos,POS-C002995,CC(C)CC(=O)N1CCC(NC(=O)NC2CCOCC2)CC1,train,8,0,1,465368 +pos,POS-C002996,CC(C)CC(=O)N1CCC(NC(=O)[C@H]2CC2(C)C)CC1,train,8,0,1,521362 +pos,POS-C002997,CC(C)CC(=O)N1CCC(NC(=O)c2cc3cc(Cl)ccn3n2)CC1,train,5,0,1,226851 +pos,POS-C002998,CC(C)CC(=O)N1CCN(C(=O)CCCCCN)CC1,train,8,0,1,115312 +pos,POS-C002999,CC(C)CC(=O)N1CCc2cc(CNC(=O)c3ccnn3C)ccc21,train,10,0,2,265233 +pos,POS-C003001,CC(C)CC(=O)NCC(c1ccccc1Cl)c1c[nH]c2ccccc12,train,8,0,1,542386 +pos,POS-C003002,CC(C)CC(=O)NCCn1cc(C(=O)O)c(=O)cc1C(O)c1ccccc1,train,8,0,1,292718 +pos,POS-C003003,CC(C)CC(=O)NCCn1ncc2c(N3CCN(Cc4ccccc4)CC3)ncnc21,train,8,0,1,359849 +pos,POS-C003004,CC(C)CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)O)C(C)C)C(C)C,train,6,0,1,414807 +pos,POS-C003005,CC(C)CC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1,train,8,0,1,463520 +pos,POS-C003007,CC(C)CC(=O)Nc1ccc(NC(=S)NC(=O)C2CC2)cc1,train,13,0,1,519980 +pos,POS-C003008,CC(C)CC(=O)Nc1cccc(-c2nn3cnnc3s2)c1,train,8,0,1,64619 +pos,POS-C003009,CC(C)CC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cccc(F)c6)cncc5[nH]4)c3c2)c1,train,4,0,1,401697 +pos,POS-C003010,CC(C)CC(=O)Nc1n[nH]c2c1CN(C(=O)C1CCN(C)CC1)C2(C)C,train,8,0,1,272784 +pos,POS-C003011,CC(C)CC(=O)Nc1nc(-c2ccc(Br)cc2)ns1,train,13,0,1,41049 +pos,POS-C003012,CC(C)CC(=O)Nc1nc2cc3sc(NC(=O)CC(C)C)nc3cc2s1,train,8,0,1,530917 +pos,POS-C003013,CC(C)CC(=O)OC(COc1c2occc2cc2ccc(=O)oc12)C(C)(C)O,train,5,0,1,319167 +pos,POS-C003014,CC(C)CC(=O)O[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](C)[C@@H](N[C@H]3C=C(CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O[C@H]5O[C@H](CO)[C@@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O,train,4,0,1,421404 +pos,POS-C003015,CC(C)CC(=O)n1cc(C(N)=O)c(=O)cc1C(O)c1ccccc1,train,5,0,1,217872 +pos,POS-C003016,CC(C)CC(C(=O)N1CCc2[nH]c3ccccc3c2C1)N1Cc2ccccc2C1=O,train,8,0,1,495081 +pos,POS-C003017,CC(C)CC(C(=O)NCCCc1nc2ccccc2[nH]1)N1Cc2ccccc2C1=O,train,8,0,1,368866 +pos,POS-C003019,CC(C)CC(C(=O)Nc1ccc(C2CCCC2)cc1)N1CCN(C)CC1,train,6,0,1,346982 +pos,POS-C003020,CC(C)CC(C(=O)Nc1ccc(F)c(C(=O)N(C)C)c1)n1cccc1,train,8,0,1,263821 +pos,POS-C003021,CC(C)CC(C(=O)Nc1ccc2c(c1)OCCCO2)n1cccc1,train,8,0,1,264258 +pos,POS-C003023,CC(C)CC(C(=O)Nc1cccc(-c2ncn[nH]2)c1)n1cccc1,train,8,0,1,222156 +pos,POS-C003024,CC(C)CC(C(=O)Nc1cccc2[nH]ccc12)N1Cc2ccccc2C1=O,train,8,0,1,335964 +pos,POS-C003025,CC(C)CC(C(=O)Nc1ccccc1-c1nnn(C)n1)n1cccc1,train,8,0,1,226335 +pos,POS-C003027,CC(C)CC(C(=O)Nc1nc(-c2ccccc2)cs1)N1C(=O)c2ccccc2C1=O,train,5,0,1,349985 +pos,POS-C003028,CC(C)CC(C(=O)Nc1nc(-c2cccnc2)cs1)n1cccc1,train,8,0,1,219497 +pos,POS-C003029,CC(C)CC(C(=O)Nc1nc(CC(N)=O)cs1)n1cccc1,train,8,0,1,106544 +pos,POS-C003030,CC(C)CC(C(=O)O)N(Cc1ccccc1)Cc1ccccc1,train,9,0,1,295863 +pos,POS-C003031,CC(C)CC(C(=O)O)N1CCN(C(=O)CN2CCOCC2)CC1,train,6,0,1,155224 +pos,POS-C003033,CC(C)CC(C)C(=O)N[C@H]1CCN(C(=O)C2C=CC=CC=C2)C1,train,5,0,1,271168 +pos,POS-C003035,CC(C)CC(C)OC(=O)NC(C)c1nnc2c(=O)[nH]ccn12,train,8,0,1,77242 +pos,POS-C003040,CC(C)CC(CO)NC(=O)c1cc(Cl)cc(Cl)c1,train,5,0,1,46430 +pos,POS-C003041,CC(C)CC(N)c1noc(-c2nn(Cc3ccccc3)c(=O)c3ccccc23)n1,train,8,0,1,336502 +pos,POS-C003042,CC(C)CC(NC(=O)C1CCn2ncnc2C1)c1ccccc1,train,8,0,1,476088 +pos,POS-C003043,CC(C)CC(NC(=O)CCNC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O,train,5,0,1,146084 +pos,POS-C003044,CC(C)CC(NC(=O)Cc1c[nH]c2ccccc12)c1nnc2ccccn12,train,8,0,1,316089 +pos,POS-C003046,CC(C)CC(NC(=O)Nc1ccccc1)c1nnc2ccccn12,train,5,0,1,222069 +pos,POS-C003047,CC(C)CC(NC(=O)c1c[nH]c2ccccc12)c1nnc2ccccn12,train,8,0,1,285276 +pos,POS-C003048,CC(C)CC(NC(=O)c1cc2ccccc2c(=O)s1)c1nnc2ccccn12,train,5,0,1,309019 +pos,POS-C003050,CC(C)CC(NC(=O)c1ccc(Cl)cc1)C(=O)NCCC(=O)O,train,5,0,1,144796 +pos,POS-C003051,CC(C)CC(NC(=O)c1ccc(Cl)cc1)C(=O)NCCC(=O)O/N=C(\N)c1cccs1,train,5,0,1,487913 +pos,POS-C003052,CC(C)CC(NC(=O)c1ccccc1Cl)C(=O)O,train,5,0,1,507706 +pos,POS-C003053,CC(C)CC(O)CNC(=O)Cn1cc(C2CC2)nn1,train,8,0,1,53012 +pos,POS-C003054,CC(C)CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4nccnc34)cc2)CC1,train,5,0,1,369029 +pos,POS-C003055,CC(C)CC1=NN(C(=O)c2ccncc2)C(O)(C(F)(F)F)C1,train,8,0,1,65743 +pos,POS-C003056,CC(C)CC1C(=O)NCCCN1C(=O)CCC1CCOC1,train,5,0,1,154858 +pos,POS-C003057,CC(C)CC1C(=O)NCCCN1C(=O)COC1CCC(C)CC1,train,5,0,1,238059 +pos,POS-C003059,CC(C)CC1C(=O)NCCN1C(=O)c1cc2cnccc2[nH]1,train,5,0,1,519254 +pos,POS-C003060,CC(C)CC1C(=O)NCCN1C(=O)c1ccc(OCC2CC2)cc1,train,8,0,1,268367 +pos,POS-C003061,CC(C)CC1CC(C(=O)O)CC(=O)N1,train,8,0,1,5703 +pos,POS-C003064,CC(C)CC1CN(C)CCN1C(=O)CCc1cn[nH]n1,train,10,0,1,79649 +pos,POS-C003065,CC(C)CC1COCCN1C(=O)Nc1ccncc1Br,train,8,0,1,75024 +pos,POS-C003066,CC(C)CC1COCCN1C(=O)Nc1cnns1,train,7,0,1,504714 +pos,POS-C003067,CC(C)CC1NC(=O)C(C(C)c2ccccc2)NC(=O)C(C(C)C)NC(=O)C(C)NC(=O)CCCNC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(C)NC1=O,train,8,0,1,420769 +pos,POS-C003069,CC(C)CC1NC(=O)C(Cc2ccc(O)cc2)NC1=O,train,5,0,1,105900 +pos,POS-C003071,CC(C)CC1NC(=O)C2CCCN2C1=O,train,5,0,1,18447 +pos,POS-C003072,CC(C)CC1OC(=O)C2C(C)CCN2C(=O)CCNC(=O)C(Cc2ccccc2)NC(=O)C(C(C)C)N(C)C(=O)C(C(C)C)N(C)C1=O,train,8,0,1,416336 +pos,POS-C003073,CC(C)CC1OC(=O)C2CCCN2C(=O)CCNC(=O)C(Cc2ccccc2)NC(=O)C(C(C)C)N(C)C(=O)C(C(C)C)N(C)C1=O,train,8,0,1,415526 +pos,POS-C003074,CC(C)CCC(=O)NCCNC(=O)c1ccc2ccccc2n1,train,8,0,1,227658 +pos,POS-C003076,CC(C)CCC(=O)Nc1ccccc1-c1nc(Cc2ccccc2)no1,train,10,0,1,487421 +pos,POS-C003078,CC(C)CCCC(C)NC(=O)C1(n2cnnn2)CCCCC1,train,5,0,1,155240 +pos,POS-C003079,CC(C)CCCC(C)NC(=O)c1ccc(Br)o1,train,13,0,1,50868 +pos,POS-C003081,CC(C)CCCCC(CC(=O)NC(CO)C(=O)O)OC(=O)CC(O)CCC(C)C,train,5,0,1,327781 +pos,POS-C003082,CC(C)CCCCCCCCCC1CC(=O)NC(CC(N)=O)C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(CC(N)=O)C(=O)NC(CCC(N)=O)C(=O)N2CCCC2C(=O)NC(CC(N)=O)C(=O)NC(CO)C(=O)N1,train,6,0,1,424497 +pos,POS-C003084,CC(C)CCCCCCCCCCC1CC(=O)NC(CC(N)=O)C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(CC(N)=O)C(=O)NC(CCC(N)=O)C(=O)N2CCCC2C(=O)NC(CC(N)=O)C(=O)NC(CO)C(=O)N1,train,6,0,1,425065 +pos,POS-C003086,CC(C)CCCCCCCCC[C@@H]1CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O1,train,4,0,1,425814 +pos,POS-C003087,CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,train,4,0,1,397106 +pos,POS-C003088,CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=C/C(=N\O)CC[C@]4(C)[C@H]3CC[C@]12C,train,4,0,1,397279 +pos,POS-C003089,CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](N)CC[C@]4(C)[C@H]3CC[C@]12C,train,5,0,1,397379 +pos,POS-C003091,CC(C)CCN(CCC(C)C)C(=O)c1ccc2nc(-c3ccc(C#N)cc3)c(CCCN3CCCC3)n2c1,train,5,0,1,554411 +pos,POS-C003092,CC(C)CCN1C(=O)CCc2cc(NC(=O)c3ccc(C#N)cc3)ccc21,train,8,0,1,336004 +pos,POS-C003093,CC(C)CCN1c2nc(Nc3cc(F)c(O)c(F)c3)ncc2N(C)C(=O)C1C,train,5,0,1,535106 +pos,POS-C003094,CC(C)CCNC(=O)C1(C)CCc2ccccc2C(=O)N1CCc1c[nH]c2ccccc12,train,8,0,1,395016 +pos,POS-C003096,CC(C)CCNC(=O)C1CCN(c2cncnc2N(C)C)CC1,train,8,0,1,197556 +pos,POS-C003098,CC(C)CCNC(=O)CSc1nccn(-c2ccc(F)c(F)c2)c1=O,train,10,0,2,174274 +pos,POS-C003099,CC(C)CCNC(=O)Cn1c(NCCC(C)C)nc2c1c(=O)n(C)c(=O)n2C,train,5,0,1,272946 +pos,POS-C003100,CC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H]1O[C@@H]1C(=O)O,train,5,0,1,114852 +pos,POS-C003102,CC(C)CCNC(=O)c1cccc2c1CCN2C(=O)C1CC1,train,16,0,2,230608 +pos,POS-C003104,CC(C)CCNc1ncnc2c1S(=N)(=O)CCC2,train,8,0,1,32811 +pos,POS-C003105,CC(C)CCOC1CCN(C(=O)c2ccc(C(=O)O)cn2)CC1,train,8,0,1,192872 +pos,POS-C003107,CC(C)CCOc1ccc(NC(=O)N2CCC(C(=O)O)C2)cc1F,train,5,0,1,189682 +pos,POS-C003108,CC(C)CCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCCC3)cc2)cc1C(N)=O,train,8,0,1,358917 +pos,POS-C003111,CC(C)CCSc1nnc(-c2c[nH]c3ccccc23)n1C,train,7,0,1,144243 +pos,POS-C003112,CC(C)CCSc1nnc(Cn2c(=O)sc3ccccc32)n1C,train,8,0,1,144198 +pos,POS-C003113,CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C,train,8,0,1,397145 +pos,POS-C003116,CC(C)CCn1c(SCC(=O)N(C)c2ccccc2)nc2cn(C)nc2c1=O,train,8,0,1,295525 +pos,POS-C003117,CC(C)CCn1c(SCc2cc(=O)n3ccccc3n2)nc2c(-c3ccccc3)cn(C)c2c1=O,train,5,0,1,392057 +pos,POS-C003119,CC(C)CCn1ccc(NC(=O)[C@]23CNC[C@H]2COC3)n1,train,8,0,1,113787 +pos,POS-C003120,CC(C)CCn1ccc2c(OCC(=O)NC3CCS(=O)(=O)C3)cccc21,train,5,0,1,480793 +pos,POS-C003122,CC(C)CCn1cnc2c(cnn2-c2cccc(Cl)c2)c1=O,train,3,0,1,129807 +pos,POS-C003124,CC(C)CCn1ncc(NC(=O)C2CC23CCOCC3)c1C(C)C,train,8,0,1,272610 +pos,POS-C003126,CC(C)CN(C(=O)C1CN(Cc2nc3ccccc3c(=O)[nH]2)CCO1)C1CCN(C)CC1,train,7,0,1,372380 +pos,POS-C003127,CC(C)CN(C(=O)c1cc(C2CC2)[nH]c(=O)c1)C1CCCc2cccnc21,train,8,0,1,546101 +pos,POS-C003128,CC(C)CN(C(=O)c1ccc2c(c1)OCO2)C1CCS(=O)(=O)C1,train,10,0,2,520456 +pos,POS-C003129,CC(C)CN(CC(=O)N1CCN(CC(OCc2ccc3ccccc3c2)c2ccc(Cl)cc2Cl)CC1)CC(C)C,train,8,0,1,413200 +pos,POS-C003130,CC(C)CN(CC(=O)O)S(=O)(=O)c1ccccc1,train,5,0,1,30998 +pos,POS-C003131,CC(C)CN(CC(C)C)C(=O)CCCN1C(=O)c2ccccc2C1=O,train,8,0,1,298893 +pos,POS-C003132,CC(C)CN(CC(C)C)C(=O)CCn1c(=O)c2[nH]cnc2n(C)c1=O,train,8,0,1,196713 +pos,POS-C003133,CC(C)CN(CC(C)C)C(=O)c1cncc(O)c1,train,8,0,1,77817 +pos,POS-C003136,CC(C)CN(C[C@@H](OP(=O)(O)O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1,train,25,0,1,382286 +pos,POS-C003140,CC(C)CN1C(=O)CSC(C(=O)N2Cc3ccccc3C2)C1c1ccncc1,train,8,0,1,339385 +pos,POS-C003141,CC(C)CN1C(=O)CSc2cnn(CC(=O)N3CCN(c4ccccc4)CC3)c(=O)c21,train,8,0,1,342498 +pos,POS-C003142,CC(C)CN1C(=O)c2ccc(C(=O)NC3CCCCC3)cc2C1=O,train,5,0,1,264240 +pos,POS-C003143,CC(C)CN1C(=O)c2ccccc2C(C(=O)NCCc2ccccc2)C12CCCC2,train,8,0,1,388064 +pos,POS-C003144,CC(C)CN1C(=O)c2ccccc2C(C(=O)NCCc2ccccc2)C12CCCCC2,train,8,0,1,552517 +pos,POS-C003145,CC(C)CN1CC(C(=O)N2CCC(Cc3ncon3)CC2)CC1=O,train,8,0,1,195937 +pos,POS-C003146,CC(C)CN1CC(C(=O)NCC2(c3ccc(Br)cc3)CCOCC2)CC1=O,train,5,0,1,543803 +pos,POS-C003148,CC(C)CN1CC(C(=O)O)CC1=O,train,8,0,1,442944 +pos,POS-C003149,CC(C)CN1CC(c2nc(-c3nccc4ccccc34)no2)CC1=O,train,8,0,1,253858 +pos,POS-C003150,CC(C)CN1CC2=C(C1=O)C(c1ccc(Br)cc1)NC(=O)N2,train,5,0,1,133107 +pos,POS-C003153,CC(C)CN1CCCC(C(=O)O)C1,train,8,0,1,6009 +pos,POS-C003156,CC(C)CN1CCN(C(=O)CCC2CCN(c3cc(NC4CC4)ncn3)CC2)CC1,train,6,0,1,361187 +pos,POS-C003157,CC(C)CN1CCN(C(=O)CN2CCN(Cc3ccccc3F)C2=O)CC1,train,8,0,1,299949 +pos,POS-C003158,CC(C)CN1CCN(C(=O)c2cc3c(=O)n(CC(C)C)c4ccccc4n3n2)CC1,train,8,0,1,359744 +pos,POS-C003159,CC(C)CN1CCN(C(=O)c2ccc(-c3cccs3)nc2)CC1,train,8,0,1,228893 +pos,POS-C003162,CC(C)CN1CCN(CCOc2cccc(C#N)c2)CC1,train,8,0,1,194174 +pos,POS-C003163,CC(C)CN1CCN(Cc2nnc(-c3ccc(Br)o3)o2)CC1,train,8,0,1,107636 +pos,POS-C003164,CC(C)CN1CCOC(CNc2nnc(-c3ccon3)s2)C1,train,5,0,1,77179 +pos,POS-C003165,CC(C)CN1CCn2c1nc1c2c(=O)n(CC(C)C)c(=O)n1C,train,9,0,1,153797 +pos,POS-C003166,CC(C)CN1CCn2cc(S(=O)(=O)N3CCN(c4ccccc4)CC3)cc2C1=O,train,8,0,1,324337 +pos,POS-C003167,CC(C)CN1CCn2cc(S(=O)(=O)NCc3ccc(F)cc3F)cc2C1=O,train,8,0,1,474655 +pos,POS-C003169,CC(C)CNC(=O)/C=C/C=C/CCCCCC/C=C/c1ccc2c(c1)OCO2,train,8,0,1,371936 +pos,POS-C003173,CC(C)CNC(=O)/C=C/CCc1ccc2c(c1)OCO2,train,8,0,1,147229 +pos,POS-C003174,CC(C)CNC(=O)C1CCN(C(=O)c2ccc(S(C)(=O)=O)nc2)CC1,train,5,0,1,194765 +pos,POS-C003175,CC(C)CNC(=O)CC/C=C/c1ccc2c(c1)OCO2,train,8,0,1,147213 +pos,POS-C003176,CC(C)CNC(=O)CCN1C(=O)c2ccccc2S1(=O)=O,train,8,0,1,71824 +pos,POS-C003178,CC(C)CNC(=O)Cn1cnc(-c2ccc(F)cc2)cc1=O,train,5,0,1,134241 +pos,POS-C003179,CC(C)CNC(=O)N1CCC(C(O)c2ccc(Cl)cc2)CC1,train,8,0,1,526526 +pos,POS-C003180,CC(C)CNC(=O)N1CCN(c2ccnc(C(F)(F)F)c2)C(=O)C1,train,8,0,1,102361 +pos,POS-C003181,CC(C)CNC(=O)c1cc2nc(C(C)(C)C)cc(C(F)(F)F)n2n1,train,16,0,2,145005 +pos,POS-C003182,CC(C)CNC(=O)c1ccc(Cl)c(NC(=O)CC2CCCC2)c1,train,5,0,1,232661 +pos,POS-C003183,CC(C)CNC(=O)c1ccc(NC(=O)c2ccnnc2)cc1Cl,train,5,0,1,129844 +pos,POS-C003184,CC(C)CNC(=O)c1ccc(NC(=O)c2cnc3c(cnn3C(C)C)c2)cc1Cl,train,5,0,1,316917 +pos,POS-C003185,CC(C)CNC(=O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O,train,9,0,2,210808 +pos,POS-C003187,CC(C)CNC(=O)c1nc(N2CCCC2)c2cnn(C)c2n1,train,8,0,1,111498 +pos,POS-C003189,CC(C)CNS(=O)(=O)c1cc(-c2nc(CC(C)C)cs2)cs1,train,6,0,1,460215 +pos,POS-C003191,CC(C)CNc1ccnc(NCc2csc(-c3ccccc3)n2)n1,train,8,0,1,222419 +pos,POS-C003192,CC(C)CNc1nc(C(=O)Nc2cccc3[nH]ccc23)cs1,train,16,0,2,518031 +pos,POS-C003193,CC(C)CNc1nc(N2CCN(CC3CCCOC3)CC2)ncc1C(=O)NCc1ccccc1,train,7,0,1,389574 +pos,POS-C003194,CC(C)COC(=O)N1CCC(S(=O)(=O)Cc2ccccc2)CC1,train,5,0,1,471371 +pos,POS-C003195,CC(C)COC(=O)Nc1nnc(Sc2ncc(C(F)(F)F)cc2Cl)s1,train,5,0,1,37838 +pos,POS-C003196,CC(C)COC(=O)c1ccccc1N1C(=O)C2C3CCC(C3)C2C1=O,train,5,0,1,291434 +pos,POS-C003199,CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1,train,32,0,1,371989 +pos,POS-C003201,CC(C)COc1ccc(C(=O)N(Cc2cccc3ccccc23)C2CCS(=O)(=O)C2)cc1,train,8,0,1,387008 +pos,POS-C003205,CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C2CCN(C)CC2)cc1,train,24,0,1,381658 +pos,POS-C003206,CC(C)COc1cccc(C(=O)N2CCCCC2C2CNC(=O)C2)c1,train,8,0,1,298781 +pos,POS-C003209,CC(C)CS(=O)(=O)C1CCCN(C(=O)c2ccsc2)C1,train,8,0,1,77573 +pos,POS-C003210,CC(C)CS(=O)(=O)C1CCN(C(=O)NC2CCCC2)CC1,train,8,0,1,515443 +pos,POS-C003212,CC(C)CS(=O)(=O)C1CN(C(=O)c2ccc(C#N)cc2)C1,train,5,0,1,99386 +pos,POS-C003213,CC(C)CS(=O)(=O)C1CN(C(=O)c2ccc3c(c2)OCO3)C1,train,5,0,1,105027 +pos,POS-C003214,CC(C)CS(=O)(=O)N1CCC(COc2ccncc2Cl)CC1,train,5,0,1,111999 +pos,POS-C003215,CC(C)CS(=O)(=O)N1CCCC(c2nnc3n2CCC3)C1,train,7,0,1,79356 +pos,POS-C003216,CC(C)CS(=O)(=O)NCC(c1ccoc1)N1CCSCC1,train,16,0,2,79086 +pos,POS-C003217,CC(C)CS(=O)(=O)Nc1ccc2c(c1)CCCN2S(=O)(=O)c1ccccc1,train,1,0,1,264474 +pos,POS-C003218,CC(C)CS(=O)(=O)Nc1ccc2c(c1)N(C(=O)c1ccco1)CC2,train,8,0,1,180473 +pos,POS-C003219,CC(C)CS(=O)(=O)Nc1ccc2c(c1)NC(=O)C(C)(C)CO2,train,5,0,1,110674 +pos,POS-C003220,CC(C)CSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,train,5,0,1,77374 +pos,POS-C003221,CC(C)CSc1nc(O)cc(=O)n1-c1ccc(Br)cc1,train,5,0,1,62648 +pos,POS-C003222,CC(C)C[C@@H](C(=O)N[C@H](C(=O)OC1CCCC1)c1ccccc1)[C@H](O)C(=O)NO,train,8,0,1,325810 +pos,POS-C003223,CC(C)C[C@@H](C(=O)Nc1ccc2[nH]ccc2c1)N1Cc2ccccc2C1=O,train,5,0,1,335977 +pos,POS-C003230,CC(C)C[C@@H]1COC(C2=N[C@H](CC(C)C)CO2)=N1,train,8,0,1,79004 +pos,POS-C003231,CC(C)C[C@@H]1COC(c2cccc(C3=N[C@H](CC(C)C)CO3)n2)=N1,train,8,0,1,270162 +pos,POS-C003232,CC(C)C[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O,train,5,0,1,409620 +pos,POS-C003233,CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)C(CCCCCC(=O)C2CO2)NC(=O)[C@@H]2CCCCN2C1=O,train,8,0,1,554297 +pos,POS-C003234,CC(C)C[C@@H]1NC(=O)[C@@H]2C[C@@]34C[C@@H]5[C@@]6(C)CCCC(C)(C)C6CC[C@@]5(C)N(c5ccccc53)[C@H]4N2C1=O,train,5,0,1,411572 +pos,POS-C003237,CC(C)C[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O,train,8,0,1,110297 +pos,POS-C003238,CC(C)C[C@H](N)C(=O)Nc1ccc(Oc2ccccc2)cc1,train,8,0,1,224303 +pos,POS-C003239,CC(C)C[C@H](N)C(=O)Nc1ccc([N+](=O)[O-])cc1,train,4,0,1,30480 +pos,POS-C003241,CC(C)C[C@H](NC(=O)C1CCC(Cn2c(=O)[nH]c3ccccc3c2=O)CC1)C(=O)O,train,5,0,1,344430 +pos,POS-C003242,CC(C)C[C@H](NC(=O)CCCc1ccccc1)c1nc2ccccc2[nH]1,train,8,0,1,341996 +pos,POS-C003244,CC(C)C[C@H](NC(=O)CCn1ccc2ccccc21)C(=O)O,train,5,0,1,186788 +pos,POS-C003245,CC(C)C[C@H](NC(=O)CN)C(=O)O,train,5,0,1,436386 +pos,POS-C003246,CC(C)C[C@H](NC(=O)COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1)C(=O)O,train,5,0,1,353071 +pos,POS-C003247,CC(C)C[C@H](NC(=O)Cc1ccc2c(c1)CCC(C)(C)O2)C(=O)O,train,5,0,1,270973 +pos,POS-C003248,CC(C)C[C@H](NC(=O)Cc1ccccc1)C(=O)N1CCCCC1,train,5,0,1,271181 +pos,POS-C003249,CC(C)C[C@H](NC(=O)Cc1cn(C)c2ccccc12)c1nc2ccccc2[nH]1,train,8,0,1,355981 +pos,POS-C003252,CC(C)C[C@H](NC(=O)Cn1nc2c(cc1=O)CCCC2)C(=O)O,train,5,0,1,151034 +pos,POS-C003253,CC(C)C[C@H](NC(=O)Cn1nc2c(cc1=O)CCCCC2)C(=O)O,train,5,0,1,194659 +pos,POS-C003254,CC(C)C[C@H](NC(=O)Cn1ncc2ccccc2c1=O)C(=O)O,train,5,0,1,139144 +pos,POS-C003259,CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)O,train,26,0,1,152524 +pos,POS-C003260,CC(C)C[C@H](NC(=O)[C@@H]1CCCN1)C(=O)NCC(N)=O,train,13,0,1,53721 +pos,POS-C003262,CC(C)C[C@H](NC(=O)[C@H](C(C)C)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O,train,5,0,1,267362 +pos,POS-C003263,CC(C)C[C@H](NC(=O)[C@H](C)N)C(=O)O,train,5,0,1,443486 +pos,POS-C003266,CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(N)=O)C(=O)O,train,4,0,1,414691 +pos,POS-C003267,CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O,train,8,0,1,421989 +pos,POS-C003268,CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CC(C)C)C(N)=O,train,5,0,1,327845 +pos,POS-C003269,CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](C)N)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)O,train,4,0,1,419753 +pos,POS-C003270,CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)[C@@H](C)O,train,8,0,1,407475 +pos,POS-C003272,CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O,train,8,0,1,400613 +pos,POS-C003273,CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O,train,5,0,1,400760 +pos,POS-C003274,CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O,train,8,0,1,404087 +pos,POS-C003275,CC(C)C[C@H](NC(=O)[C@H]1O[C@@H]1C(=O)O)C(=O)NCCCCN=C(N)N,train,8,0,1,115079 +pos,POS-C003276,CC(C)C[C@H](NC(=O)c1cc(-c2ccccn2)nc2ccccc12)C(=O)O,train,5,0,1,311255 +pos,POS-C003277,CC(C)C[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)O,train,1,0,1,458882 +pos,POS-C003278,CC(C)C[C@H](NC(=O)c1cc2ccccc2s1)C(=O)N1CCN(C(=O)[C@H](CO)NS(=O)(=O)c2ccc(Cl)cc2Cl)CC1,train,5,0,1,399174 +pos,POS-C003279,CC(C)C[C@H](NC(=O)c1ccc2ccn(C)c2c1)C(=O)O,train,5,0,1,142487 +pos,POS-C003280,CC(C)C[C@H](NC(=O)c1cnc2sccn2c1=O)C(=O)O,train,5,0,1,43680 +pos,POS-C003281,CC(C)C[C@H](NP(=O)(O)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,train,5,0,1,360767 +pos,POS-C003282,CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]c(Br)c(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12,train,5,0,1,498614 +pos,POS-C003283,CC(C)C[C@H]1C(=O)O[C@H](Cc2ccc(N3CCOCC3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](Cc2ccc(N3CCOCC3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N1C,train,5,0,1,557297 +pos,POS-C003284,CC(C)C[C@H]1C(=O)O[C@H](Cc2ccccc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](Cc2ccccc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N1C,train,8,0,1,425450 +pos,POS-C003285,CC(C)Cc1cc(-c2nn3c(-c4cnccn4)nnc3s2)n[nH]1,train,5,0,1,62340 +pos,POS-C003286,CC(C)Cc1cc(-c2nn3c(C(C)(C)C)nnc3s2)n[nH]1,train,5,0,1,511260 +pos,POS-C003287,CC(C)Cc1cc(-c2nn3c(CC(C)C)nnc3s2)n[nH]1,train,6,0,1,511254 +pos,POS-C003289,CC(C)Cc1cc(-c2nn3c(CSC(C)C)nnc3s2)n[nH]1,train,8,0,1,76318 +pos,POS-C003290,CC(C)Cc1cc(-c2nn3c(CSCc4ccccc4)nnc3s2)n[nH]1,train,8,0,1,219792 +pos,POS-C003292,CC(C)Cc1cc(=O)c2c(O)cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2o1,train,8,0,1,266448 +pos,POS-C003294,CC(C)Cc1cc(C(=O)O)cc(=O)[nH]1,train,8,0,1,3861 +pos,POS-C003296,CC(C)Cc1cc(N2CCC(O)(c3nccn3C)CC2)ncn1,train,8,0,1,194939 +pos,POS-C003299,CC(C)Cc1ccc(C(C)C(=O)NCCN2CCOCC2)cc1,train,7,0,1,272290 +pos,POS-C003300,CC(C)Cc1ccc(C(C)C(=O)NCCc2ccccn2)cc1,train,8,0,1,484469 +pos,POS-C003302,CC(C)Cc1ccc(C(C)C(=O)OCc2ccccn2)cc1,train,16,0,1,263271 +pos,POS-C003303,CC(C)Cc1ccc(C(C)c2nc3nccc(-c4ccnn4C)n3n2)cc1,train,5,0,1,318778 +pos,POS-C003304,CC(C)Cc1csc(-c2csc(S(=O)(=O)NCCN3CCOCC3)c2)n1,train,8,0,1,194603 +pos,POS-C003305,CC(C)Cc1csc2[nH]c(=S)n(-c3ccccc3)c(=O)c12,train,5,0,1,127805 +pos,POS-C003307,CC(C)Cc1nc(C(=O)O)cs1,train,6,0,1,435472 +pos,POS-C003310,CC(C)Cc1ncc(NC(=O)C2(C(=O)O)CC3(CCC3)C2)cn1,train,8,0,1,190144 +pos,POS-C003311,CC(C)Cc1nnc(-c2cc3ccccc3n2CC(=O)NCc2ccc3c(c2)OCO3)o1,train,8,0,1,365761 +pos,POS-C003312,CC(C)Cc1nnc(N2C(=O)c3oc4ccccc4c(=O)c3C2c2ccc(O)cc2)s1,train,5,0,1,348666 +pos,POS-C003313,CC(C)Cc1nnc(NC(=O)CC2(n3cccc3)CCOCC2)s1,train,5,0,1,526464 +pos,POS-C003314,CC(C)Cc1nnc(NC(=O)COc2cccc3c2ccn3C)s1,train,5,0,1,524977 +pos,POS-C003315,CC(C)Cc1nnc(NC(=O)c2ccnn2C)s1,train,5,0,1,16791 +pos,POS-C003316,CC(C)Cc1nnc2c(C(=O)O)cccn12,train,8,0,1,14362 +pos,POS-C003317,CC(C)Cc1nnc2sc(-c3cncc(Br)c3)nn12,train,5,0,1,23383 +pos,POS-C003319,CC(C)Cc1noc(CN2CC(CO)Oc3ccccc32)n1,train,5,0,1,145395 +pos,POS-C003320,CC(C)Cc1sc(Cl)nc1C(=O)NCCc1cnc[nH]1,train,7,0,1,508049 +pos,POS-C003321,CC(C)Cc1sc(N)nc1-c1ccc(P(=O)(O)O)o1,train,8,0,1,448190 +pos,POS-C003323,CC(C)Cn1c(-c2cccc(C(=O)NC(C)C)c2)nc2cccnc21,train,13,0,2,539812 +pos,POS-C003324,CC(C)Cn1c(-c2cccc(Cl)c2)nc2nc3ccccc3nc21,train,5,0,1,478084 +pos,POS-C003325,CC(C)Cn1c(=O)[nH]c(=O)c2c(C(=O)N3CCCC34CCN(C)CC4)cc(C(C)C)nc21,train,8,0,1,372372 +pos,POS-C003326,CC(C)Cn1c(=O)c(-c2ccc(C(=O)N3CCC4(CC3)OCCO4)cc2)nc2ccccc21,train,5,0,1,386831 +pos,POS-C003327,CC(C)Cn1c(=O)c(-c2ccc(C(=O)NCc3ccncc3)cc2)nc2ccccc21,train,8,0,1,375945 +pos,POS-C003328,CC(C)Cn1c(=O)c2cc(C(=O)Nc3ccc4c(c3)OCCO4)nn2c2ccccc21,train,5,0,1,491935 +pos,POS-C003329,CC(C)Cn1c(=O)n(C)c(=O)c2[nH]cnc21,train,5,0,1,503081 +pos,POS-C003330,CC(C)Cn1c(C(C)NC(=O)Cc2ccccc2)nc2ccccc21,train,8,0,1,319814 +pos,POS-C003331,CC(C)Cn1c(CCNC(=O)c2ccccc2F)nc2cccnc21,train,5,0,1,255428 +pos,POS-C003332,CC(C)Cn1c([C@H]2CCCO2)nnc1N1CC(C)OC2(CCOCC2)C1,train,8,0,1,272915 +pos,POS-C003333,CC(C)Cn1cc(C#N)c2cc(Oc3ccc(NC(=O)[C@@H]4CCCN4)cc3)ccc21,train,7,0,1,367292 +pos,POS-C003334,CC(C)Cn1cc(C(=O)N2CC3(C2)CC(F)(F)C3)cn1,train,8,0,1,73025 +pos,POS-C003336,CC(C)Cn1cc(C(=O)O)cn1,train,8,0,1,558328 +pos,POS-C003337,CC(C)Cn1cc(NC(=O)C2CCNC(=O)C2)cn1,train,8,0,1,51484 +pos,POS-C003338,CC(C)Cn1cc(NC(=O)N2CCN(c3ccc(F)cc3Cl)CC2)cn1,train,8,0,1,226712 +pos,POS-C003341,CC(C)Cn1ccc(C(=O)O)n1,train,8,0,1,558564 +pos,POS-C003344,CC(C)Cn1cnc2c(N)nc3ccccc3c21,train,29,0,1,66887 +pos,POS-C003345,CC(C)Cn1nc(CC(=O)NCC(=O)c2ccccc2)c2ccccc2c1=O,train,8,0,1,336148 +pos,POS-C003346,CC(C)Cn1nc(CC(=O)NCCc2c[nH]c3ccc(Cl)cc23)c2ccccc2c1=O,train,5,0,1,366213 +pos,POS-C003349,CC(C)Cn1ncc(C(=O)Nc2ccc3c(c2)CCN3C(N)=O)c1C(F)F,train,5,0,1,220311 +pos,POS-C003350,CC(C)Cn1ncc(NC(=O)N2CCNC(=O)C2C)c1C(F)F,train,5,0,1,76503 +pos,POS-C003351,CC(C)Cn1ncc(NC(=O)N2CCc3cc(F)ccc3C2)c1C(F)F,train,8,0,1,220429 +pos,POS-C003353,CC(C)Cn1ncc2cc(C(=O)O)cnc21,train,8,0,1,14354 +pos,POS-C003354,CC(C)Cn1ncc2cc(Oc3ccc(F)cc3F)c(C(=O)NCCN(C)C)cc21,train,8,0,1,340548 +pos,POS-C003355,CC(C)Cn1nccc1C(=O)O,train,8,0,1,558642 +pos,POS-C003358,CC(C)Cn1nnc2c1CC(C(=O)O)CC2,train,8,0,1,17917 +pos,POS-C003359,CC(C)N(C(=O)COc1ccc(Cl)cc1C(N)=O)C1CCCC1,train,8,0,1,189353 +pos,POS-C003360,CC(C)N(C(=O)CSc1ccc(NC(=O)C2CC2)nn1)C(C)C,train,5,0,1,521178 +pos,POS-C003361,CC(C)N(C(=O)CSc1ccc(NC(=O)c2ccccc2)nn1)C(C)C,train,8,0,1,265536 +pos,POS-C003363,CC(C)N(C(=O)c1cc(F)ccc1Oc1cncnc1Cl)C(C)C,train,8,0,1,173902 +pos,POS-C003366,CC(C)N(C(=O)c1nn(-c2ccc(F)cc2)ccc1=O)c1cnn(C)c1,train,8,0,1,209760 +pos,POS-C003367,CC(C)N(C(=O)n1cnn(-c2ccc(Cl)cc2Cl)c1=O)c1ccc(F)cc1F,train,5,0,1,199627 +pos,POS-C003368,CC(C)N(C)C(=O)C1CCN(C(=O)CCc2ccc(C(=O)O)cc2)CC1,train,8,0,1,298953 +pos,POS-C003369,CC(C)N(C)C(=O)C1CCN(c2ncc(C#N)cc2Cl)CC1,train,8,0,1,144854 +pos,POS-C003370,CC(C)N(C)C(=O)N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O,train,5,0,1,463704 +pos,POS-C003372,CC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1ccc(F)cc1,train,5,0,1,245661 +pos,POS-C003373,CC(C)N(CC(N)=O)C(=O)C1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1,train,5,0,1,263763 +pos,POS-C003374,CC(C)N(CC(N)=O)C(=O)c1csc(C2CCCCC2)c1,train,5,0,1,521080 +pos,POS-C003375,CC(C)N(CCC(=O)O)C(=O)C1CCCN(C(=O)N2CCCC2)C1,train,8,0,1,197471 +pos,POS-C003376,CC(C)N(CCC(=O)c1ccc2ccccc2c1)Cc1ccccc1,train,8,0,1,547266 +pos,POS-C003377,CC(C)N(CCC(C(N)=O)(c1ccccc1)c1ccccn1)C(C)C,train,16,0,1,325043 +pos,POS-C003378,CC(C)N(CCCCO)c1cnc(-c2ccccc2)c(-c2ccccc2)n1,train,8,0,1,492790 +pos,POS-C003379,CC(C)N(CCCCOCC(=O)NS(C)(=O)=O)c1cnc(-c2ccccc2)c(-c2ccccc2)n1,train,8,0,1,551544 +pos,POS-C003380,CC(C)N(CCCCOCC(=O)O)c1cnc(-c2ccccc2)c(-c2ccccc2)n1,train,6,0,1,379503 +pos,POS-C003382,CC(C)N(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@H]1O[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1O,train,5,0,1,401100 +pos,POS-C003383,CC(C)N(CCCNC(=O)c1cc2sccc2n1C)Cc1ccccc1,train,7,0,1,323354 +pos,POS-C003384,CC(C)N(CCNC(=O)CN1CCCC1=O)C(C)C,train,13,0,1,79968 +pos,POS-C003386,CC(C)N(C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C1CC(CCc2nc3ccc(C(C)(C)C)cc3[nH]2)C1,train,5,0,1,406986 +pos,POS-C003389,CC(C)N(Cc1ccccn1)S(=O)(=O)c1cc2c(cc1Cl)NC(=O)CO2,train,8,0,1,170314 +pos,POS-C003390,CC(C)N1C(=O)C(O)(CC(=O)c2ccc(Cl)s2)c2ccccc21,train,5,0,1,163708 +pos,POS-C003394,CC(C)N1C(=O)CN(C(=O)CC2(C)CCS(=O)(=O)N2)CC1(C)C,train,5,0,1,115066 +pos,POS-C003395,CC(C)N1C(=O)c2cccnc2Sc2cc(C(=O)N3CCCN(C)CC3)ccc21,train,5,0,1,341121 +pos,POS-C003396,CC(C)N1C(=O)c2cccnc2Sc2cc(NC(=O)Cc3ccsc3)ccc21,train,8,0,1,307214 +pos,POS-C003397,CC(C)N1C2CCC1CC(C(=O)O)C2,train,8,0,1,18818 +pos,POS-C003398,CC(C)N1CC(C(=O)O)CC1=O,train,5,0,1,501841 +pos,POS-C003399,CC(C)N1CC(C)(C)N=C1C(C#N)c1cnnc2ccccc12,train,15,0,1,474762 +pos,POS-C003400,CC(C)N1CC(NC(=O)C2CCCN(C(=O)c3ccc(Cl)cc3)C2)CC1=O,train,8,0,1,296163 +pos,POS-C003402,CC(C)N1CC(NC(=O)c2cc(C(F)F)n(C)n2)CC1=O,train,8,0,1,48489 +pos,POS-C003403,CC(C)N1CCC(C(=O)NCC(C)(O)CN2CCOCC2)CC1,train,8,0,1,527023 +pos,POS-C003404,CC(C)N1CCC(CC(=O)N2CCc3c(c(-c4nc(C5CC5)no4)nn3C)C2)CC1,train,8,0,1,491255 +pos,POS-C003405,CC(C)N1CCC(CNC(=O)NCCOc2ccccc2)CC1,train,8,0,1,237317 +pos,POS-C003406,CC(C)N1CCC(CNC(=O)c2ccc3c(c2)OCO3)CC1,train,8,0,1,192573 +pos,POS-C003407,CC(C)N1CCC(CNS(=O)(=O)Cc2ccc(F)cc2)CC1,train,8,0,1,153419 +pos,POS-C003408,CC(C)N1CCC(N(C)C(=O)c2cnc3[nH]ccc3c2)CC1,train,8,0,1,193187 +pos,POS-C003410,CC(C)N1CCC(N2CCCN(c3cccc(C(=O)Nc4ccncc4)n3)CC2)CC1,train,5,0,1,549877 +pos,POS-C003411,CC(C)N1CCC(N2CCN(c3nc4ccccc4s3)CC2)C1=O,train,8,0,1,232126 +pos,POS-C003412,CC(C)N1CCC(NC(=O)c2c(Cl)cccc2Cl)CC1,train,5,0,1,105126 +pos,POS-C003413,CC(C)N1CCC(NC(=O)c2ccc(F)cn2)CC1,train,8,0,1,511024 +pos,POS-C003414,CC(C)N1CCC(NC(=O)c2cn(C)nc2-c2ccccc2)CC1,train,8,0,1,268793 +pos,POS-C003415,CC(C)N1CCCC(N2CCCC(n3cc(CO)nn3)C2)C1=O,train,8,0,1,154706 +pos,POS-C003416,CC(C)N1CCCn2cc(S(=O)(=O)Nc3ccc(Oc4ccccc4)cc3)cc2C1=O,train,8,0,1,547253 +pos,POS-C003417,CC(C)N1CCN(C(=O)c2cc(NC3CC3)ncc2Cl)CC1,train,8,0,1,150169 +pos,POS-C003419,CC(C)N1CCN(C2CCN(C(=O)Nc3cnn4ccccc34)C2)CC1,train,5,0,1,271500 +pos,POS-C003420,CC(C)N1CCN(C2CCN(C(=O)c3nccc4ccsc34)C2)CC1,train,5,0,1,269401 +pos,POS-C003421,CC(C)N1CCN(CC#CCOC2CCN(c3cc(=O)n(C)c(=O)n3C)CC2)CC1,train,7,0,1,491371 +pos,POS-C003422,CC(C)N1CCN(CC#CCOC2CCN(c3ccc(C(F)(F)F)nc3)CC2)CC1,train,8,0,1,345663 +pos,POS-C003424,CC(C)N1CCN(CC#CCOC2CCN(c3ccnc4ccccc34)CC2)CC1,train,6,0,1,381725 +pos,POS-C003425,CC(C)N1CCN(CC#CCOC2CCN(c3nccnc3C#N)CC2)CC1,train,8,0,1,325905 +pos,POS-C003426,CC(C)N1CCN(CC#CCOC2CCN(c3ncnc4ccc(Cl)cc34)CC2)CC1,train,8,0,1,371253 +pos,POS-C003428,CC(C)N1CCN(Cc2cnc(-c3cc(-c4cccc5[nH]ccc45)cc4[nH]ncc34)o2)CC1,train,8,0,1,386430 +pos,POS-C003430,CC(C)N1CCN(c2ccc(C(=O)NCC3CCCCC3O)cc2)CC1,train,8,0,1,327013 +pos,POS-C003432,CC(C)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4cncn4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1,train,13,0,1,551451 +pos,POS-C003433,CC(C)N1CCN(c2ccc3nnc(C4CCC4)n3n2)CC1,train,8,0,1,521205 +pos,POS-C003435,CC(C)N=C(N)N=C(N)Nc1ccc(Cl)cc1,train,10,0,1,17092 +pos,POS-C003436,CC(C)N=c1cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1,train,9,0,1,390786 +pos,POS-C003438,CC(C)NC(=O)C1CC(=O)N(CCc2c[nH]c3ccc(F)cc23)C1,train,5,0,1,223900 +pos,POS-C003439,CC(C)NC(=O)C1CCC(n2c(NC(=O)c3ccc(F)cc3)nc3ccc(CN4CCC(C(C)(C)O)CC4)cc32)CC1,train,21,0,1,413245 +pos,POS-C003441,CC(C)NC(=O)CCNC1CCCN(C)c2ccccc21,train,5,0,1,196347 +pos,POS-C003442,CC(C)NC(=O)CN(C)C1CCN(c2ccccc2Cl)C1=O,train,8,0,1,147696 +pos,POS-C003443,CC(C)NC(=O)CN(C)c1nnc(Cc2ccc(F)cc2)s1,train,8,0,1,102537 +pos,POS-C003446,CC(C)NC(=O)CN1CCN(c2ncc(C(=O)NCc3ccccc3)c(N)n2)CC1,train,8,0,1,325627 +pos,POS-C003447,CC(C)NC(=O)CN1C[C@H]2[C@](C(F)(F)F)(CCCS2(=O)=O)C1,train,8,0,1,51827 +pos,POS-C003448,CC(C)NC(=O)CNC(=O)c1ccnc(-c2ccco2)c1,train,8,0,1,96613 +pos,POS-C003449,CC(C)NC(=O)CNC1CCCOc2ccc(F)cc21,train,7,0,1,108031 +pos,POS-C003451,CC(C)NC(=O)CSc1ccccc1C(=O)N(C)CCN(C)c1ccccc1,train,8,0,1,344254 +pos,POS-C003452,CC(C)NC(=O)Cc1nnc2cc(-c3nc(C4CC4)no3)ccn12,train,8,0,1,136158 +pos,POS-C003453,CC(C)NC(=O)Cn1cc(C(=O)c2cc3cccnc3s2)c2ccccc21,train,8,0,1,307160 +pos,POS-C003455,CC(C)NC(=O)N1CCCC(c2nnc(-c3cccs3)o2)C1,train,16,0,1,106363 +pos,POS-C003457,CC(C)NC(=O)N1CCN(Cc2nc(-c3ccccc3)cs2)CC1,train,8,0,1,232118 +pos,POS-C003459,CC(C)NC(=O)NC(=O)C(C)N(C)C1CCNC1=O,train,5,0,1,33472 +pos,POS-C003462,CC(C)NC(=O)NS(=O)(=O)c1cnccc1NC1CC2CCC1C2,train,8,0,1,152902 +pos,POS-C003463,CC(C)NC(=O)Nc1cc(C2(C)CCCC2)on1,train,8,0,1,51898 +pos,POS-C003464,CC(C)NC(=O)Nc1ccc(C(=O)O)cc1,train,8,0,1,15767 +pos,POS-C003466,CC(C)NC(=O)Nc1nc2cc3c(cc2s1)OCO3,train,8,0,1,25582 +pos,POS-C003467,CC(C)NC(=O)[C@H](Cc1ccccc1)N1Cc2ccccc2C1=O,train,8,0,1,286859 +pos,POS-C003468,CC(C)NC(=O)c1cc(N)ncc1Br,train,8,0,1,440837 +pos,POS-C003469,CC(C)NC(=O)c1ccc(-c2nc3cc(NS(=O)(=O)c4cc(F)cc(F)c4)ccc3n2C)cc1,train,6,0,1,363505 +pos,POS-C003470,CC(C)NC(=O)c1ccc(C(=O)O)cc1,train,8,0,1,14914 +pos,POS-C003472,CC(C)NC(=O)c1ccc(COc2cc(Cl)ccc2Cl)o1,train,8,0,1,456773 +pos,POS-C003473,CC(C)NC(=O)c1ccc(Cl)cc1NC(=O)C1CC1,train,10,0,1,68065 +pos,POS-C003474,CC(C)NC(=O)c1ccc(OCC2CCCN(C(=O)C3CC3)C2)cc1,train,8,0,1,298903 +pos,POS-C003478,CC(C)NC(=O)c1nc(-c2ccnc(N3CCOCC3)c2)no1,train,8,0,1,104076 +pos,POS-C003479,CC(C)NC(=O)c1nnc(N2CCC(Oc3ccccc3Cl)CC2)n1C,train,8,0,1,230210 +pos,POS-C003481,CC(C)NC(=O)c1sc2nc(-c3cccs3)ccc2c1N,train,5,0,1,91163 +pos,POS-C003482,CC(C)NCC(=O)N/N=C/c1ccc(OC2CSC2)cc1,train,17,0,1,108423 +pos,POS-C003485,CC(C)NCC(O)COc1ccc(CCOCC2CC2)cc1,train,32,0,1,237566 +pos,POS-C003486,CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1,train,16,0,1,238035 +pos,POS-C003488,CC(C)NCC(O)COc1cccc2ccccc12,train,21,0,1,520360 +pos,POS-C003489,CC(C)NCC(O)c1cc(O)cc(O)c1,train,13,0,1,18294 +pos,POS-C003490,CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1,train,5,0,1,506393 +pos,POS-C003491,CC(C)NCC(O)c1ccc(O)c(O)c1,train,10,0,1,18307 +pos,POS-C003493,CC(C)NCCCn1c(Sc2cc(Cl)cc(Cl)c2)nc2c(N)ncnc21,train,5,0,1,178331 +pos,POS-C003495,CC(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)C[C@H]3O)CC1)c1ccc(Cl)cc1,train,10,0,1,371265 +pos,POS-C003498,CC(C)NC[C@H](O)COc1ccc(CCOCC2CC2)cc1,train,16,0,1,237579 +pos,POS-C003501,CC(C)NS(=O)(=O)N1CCN(c2ncnc3c(F)cccc23)CC1,train,7,0,1,514377 +pos,POS-C003503,CC(C)NS(=O)(=O)c1ccc(NC(=O)Cc2cccs2)cc1,train,5,0,1,99475 +pos,POS-C003505,CC(C)NS(=O)(=O)c1ccc(NC(=O)c2ccccn2)cc1,train,5,0,1,96868 +pos,POS-C003506,CC(C)NS(=O)(=O)c1cnccc1N1CCN(CCO)CC1,train,8,0,1,79457 +pos,POS-C003507,CC(C)Nc1cc(-c2c[nH]c(C(=O)N[C@H](CO)c3cccc(Cl)c3)c2)c(Cl)cn1,train,13,0,1,312154 +pos,POS-C003508,CC(C)Nc1cc(-c2csc(N(C)C(=O)c3ccc(F)cc3)n2)ncn1,train,5,0,1,529130 +pos,POS-C003509,CC(C)Nc1ccc(C(=O)N2CC3(C2)C(C(N)=O)CCS3(=O)=O)cn1,train,8,0,1,149609 +pos,POS-C003510,CC(C)Nc1ccc(C(=O)NC2(C)CCOC2)cn1,train,16,0,1,76698 +pos,POS-C003511,CC(C)Nc1cccc(C(=O)O)c1,train,8,0,1,3706 +pos,POS-C003512,CC(C)Nc1cccnc1N1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1,train,16,0,1,343667 +pos,POS-C003514,CC(C)Nc1nc(N2CCN(C3CCCCC3)CC2)nc2c1cnn2C,train,8,0,1,272821 +pos,POS-C003515,CC(C)Nc1nc(NC(C)C)nc(SCCOc2ccccc2)n1,train,8,0,1,526653 +pos,POS-C003518,CC(C)Nc1ncnc2ccc(I)cc12,train,16,0,2,12916 +pos,POS-C003519,CC(C)OC(=O)C(C(=O)OC(C)C)=C1SC=CS1,train,10,0,1,29947 +pos,POS-C003520,CC(C)OC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1,train,10,0,1,284197 +pos,POS-C003522,CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](/C=C/C(F)(F)COc2ccccc2)[C@H](O)C[C@@H]1O,train,16,0,1,381633 +pos,POS-C003524,CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O,train,13,0,1,551846 +pos,POS-C003525,CC(C)OC(=O)CNc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2cccnc2)n1,train,13,0,1,386457 +pos,POS-C003526,CC(C)OC(=O)COc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2cccnc2)c1,train,8,0,1,552144 +pos,POS-C003528,CC(C)OC(=O)NC1CCN(Cc2cc(Cl)c3cccnc3c2O)CC1,train,8,0,1,480571 +pos,POS-C003529,CC(C)OC(=O)N[C@H]1Cc2c(n(Cc3ccccn3)c3ccc(C#N)cc23)C1,train,7,0,1,334458 +pos,POS-C003531,CC(C)OC(=O)[C@@H](Cc1ccccc1)NC(=O)COc1ccc2c(-c3ccccc3)cc(=O)oc2c1,train,8,0,1,402177 +pos,POS-C003532,CC(C)OC(=O)[C@@]12CCCN1C[C@@H](O[Si](C)(C)C)C2,train,5,0,1,80019 +pos,POS-C003533,CC(C)OC(=O)[C@H](C)N[P@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)Oc1ccccc1,train,45,0,1,325507 +pos,POS-C003535,CC(C)OC(=O)c1ccc(NC(=O)c2ccc3c(c2)OCCO3)cc1,train,5,0,1,251095 +pos,POS-C003537,CC(C)OC(=O)c1cccc(NC(=O)CSc2nncn2C)c1,train,8,0,1,100975 +pos,POS-C003538,CC(C)OC(C)(C)CS(=O)(=O)NCC(C)c1nccs1,train,8,0,1,53605 +pos,POS-C003540,CC(C)OC1CCN(C(=O)CCc2cccnc2)CC1,train,8,0,1,520937 +pos,POS-C003541,CC(C)OC1CN(C(=O)Nc2cn(C)cc(Br)c2=O)C1,train,5,0,1,48264 +pos,POS-C003542,CC(C)OCC(=O)Nc1c(-c2cnn(C)c2)nc2n1CCCC2,train,8,0,1,151502 +pos,POS-C003543,CC(C)OCC1C(=O)N(c2cccc(-c3cccs3)c2)C(=O)N1C,train,5,0,1,217577 +pos,POS-C003544,CC(C)OCCCN1C(=O)CCC1c1c[nH]c2ccccc12,train,10,0,1,230616 +pos,POS-C003545,CC(C)OCCCN1CC2=C(C1=O)C(c1ccc(OCc3ccccc3)cc1)NC(=O)N2,train,8,0,1,550665 +pos,POS-C003548,CC(C)OCCCNC(=S)Nc1ccc(Oc2ccccc2)cc1,train,8,0,1,535570 +pos,POS-C003549,CC(C)OCCCn1c(=O)c2ccccc2n2c(CCC(=O)Nc3ccc(F)c(F)c3)nnc12,train,8,0,1,366324 +pos,POS-C003551,CC(C)OCCn1c(=S)[nH]c(=O)c2[nH]ccc21,train,5,0,1,16368 +pos,POS-C003553,CC(C)OCc1ccc(C(=O)N2CCC(c3nnc4ccc(C(C)(C)C)nn34)CC2)o1,train,5,0,1,359807 +pos,POS-C003554,CC(C)OCc1ccccc1CC(=O)N[C@@H]1CC(Cn2cccn2)C[C@H]1O,train,8,0,1,325224 +pos,POS-C003555,CC(C)Oc1cc(CNC(=O)c2ncoc2C2CCCO2)ccn1,train,8,0,1,183909 +pos,POS-C003556,CC(C)Oc1cc(Cl)ccc1CNc1cc(-c2ccccc2)nc2ncnn12,train,8,0,1,307844 +pos,POS-C003557,CC(C)Oc1cc(N2CCN(C3CCNC3)CC2)ncn1,train,8,0,1,515198 +pos,POS-C003561,CC(C)Oc1ccc(-c2cnc3c(-c4ccnc5ccccc45)cnn3c2)cc1,train,11,0,1,362413 +pos,POS-C003562,CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@@H]4NCCO)no2)cc1C#N,train,16,0,1,492316 +pos,POS-C003563,CC(C)Oc1ccc(-c2nn([C@@H](C)c3oc4ccc(F)cc4c(=O)c3-c3cccc(F)c3)c3ncnc(N)c23)cc1F,train,27,0,1,408189 +pos,POS-C003565,CC(C)Oc1ccc(-n2cnc3cc(/C=C\c4ccc(C(C)(C)O)cc4)ccc32)cc1,train,8,0,1,552095 +pos,POS-C003567,CC(C)Oc1ccc(C(=O)N(C)C2CN(c3cnccn3)C2)cn1,train,8,0,1,184784 +pos,POS-C003568,CC(C)Oc1ccc(C(=O)N2CC(n3nc(-c4ccccc4)ccc3=O)C2)cn1,train,8,0,1,334605 +pos,POS-C003569,CC(C)Oc1ccc(C(=O)N2CC3(CC(c4ccccc4)C3)C2)cn1,train,8,0,1,317540 +pos,POS-C003570,CC(C)Oc1ccc(C(=O)N2CCC(c3ccsc3)CC2)cc1,train,8,0,1,263329 +pos,POS-C003571,CC(C)Oc1ccc(C(=O)N2CCC(c3nn[nH]n3)C2)cc1,train,5,0,1,103802 +pos,POS-C003573,CC(C)Oc1ccc(C(=O)N2CCCC(c3cnn(C)c3)C2)cn1,train,8,0,1,476651 +pos,POS-C003574,CC(C)Oc1ccc(C(=O)N2CCCN(C3CCOC3)CC2)cc1,train,8,0,1,271257 +pos,POS-C003575,CC(C)Oc1ccc(C(=O)N2CCN(C(=O)c3cnn4c3CCCC4)CC2)cc1,train,8,0,1,343437 +pos,POS-C003576,CC(C)Oc1ccc(C(=O)N2CCN(Cc3nnnn3-c3ccc(F)c(F)c3)CC2)cc1,train,5,0,1,337171 +pos,POS-C003577,CC(C)Oc1ccc(C(=O)N2CCN(c3ccc(-n4cncn4)nn3)CC2)cc1,train,8,0,1,483659 +pos,POS-C003578,CC(C)Oc1ccc(C(=O)NC2CCc3nn(C)c(=O)cc3C2)cc1,train,5,0,1,262106 +pos,POS-C003579,CC(C)Oc1ccc(C(=O)NCC(C)(O)Cc2ccsc2)cc1,train,5,0,1,229792 +pos,POS-C003581,CC(C)Oc1ccc(C(=O)NCC(c2cccc3ccccc23)N2CCOCC2)cc1,train,8,0,1,495920 +pos,POS-C003583,CC(C)Oc1ccc(C(=O)NCCNC(=O)c2cnccn2)cc1,train,8,0,1,469555 +pos,POS-C003584,CC(C)Oc1ccc(C(=O)NCCn2ncc3c(NCc4ccc(F)cc4)ncnc32)cc1,train,8,0,1,366448 +pos,POS-C003585,CC(C)Oc1ccc(C(=O)NCc2cc(-c3ccco3)n(C)n2)cc1,train,8,0,1,256463 +pos,POS-C003588,CC(C)Oc1ccc(C(=O)NCc2cncc(-c3ccoc3)c2)cc1,train,8,0,1,538453 +pos,POS-C003589,CC(C)Oc1ccc(C(=O)NCc2nccnc2-c2ccco2)cn1,train,8,0,1,529391 +pos,POS-C003590,CC(C)Oc1ccc(C(=O)Nc2cc(=O)oc3ccccc23)cc1,train,5,0,1,244389 +pos,POS-C003591,CC(C)Oc1ccc(C(=O)Nc2ccc3ccccc3c2)cc1,train,5,0,1,482288 +pos,POS-C003592,CC(C)Oc1ccc(C(=O)Nc2cccc(-c3ccn[nH]3)c2)cc1,train,8,0,1,249330 +pos,POS-C003593,CC(C)Oc1ccc(C(=O)Nc2ccccc2N2CCOCC2)cc1,train,8,0,1,483957 +pos,POS-C003594,CC(C)Oc1ccc(C(=O)Nc2nc3c(s2)CN(C(=O)OC(C)(C)C)CC3)cc1,train,5,0,1,323176 +pos,POS-C003595,CC(C)Oc1ccc(C(=O)Nc2nn(C)c3c2C(C)CC(=O)N3)cc1,train,8,0,1,225878 +pos,POS-C003596,CC(C)Oc1ccc(C(C)NC(=O)N2CCN(C(C)C)CC2)cc1,train,7,0,1,272586 +pos,POS-C003599,CC(C)Oc1ccc(CNC(=O)c2ccc3c(c2)N(C)C(=O)c2ccccc2O3)cc1,train,5,0,1,375671 +pos,POS-C003601,CC(C)Oc1ccc(Cl)cc1C(=O)NC(c1nc(C2CC2)no1)C(C)C,train,8,0,1,480563 +pos,POS-C003602,CC(C)Oc1ccc(F)c(-c2cnc(N)c(C(=O)Nc3cnccc3N3CCC[C@@H](C(=O)O)C3)n2)c1,train,6,0,1,378047 +pos,POS-C003605,CC(C)Oc1ccc(OCCSc2nnc(-c3ccccc3)n2N)cc1,train,8,0,1,260202 +pos,POS-C003606,CC(C)Oc1ccc(OCCn2cnc3c(N)ncnc32)cc1,train,8,0,1,140125 +pos,POS-C003607,CC(C)Oc1ccc(S(=O)(=O)N2CCN(c3ccc(-c4ncco4)c(OCC(=O)O)c3)CC2)cc1,train,8,0,1,368207 +pos,POS-C003609,CC(C)Oc1ccc2c(=O)c3cc(C(=O)O)ccc3oc2c1,train,5,0,1,522081 +pos,POS-C003610,CC(C)Oc1ccc2ccccc2c1CNCCOc1ccccn1,train,8,0,1,317609 +pos,POS-C003611,CC(C)Oc1cccc(C(=O)NC2(C)CCOCC2)n1,train,5,0,1,110225 +pos,POS-C003612,CC(C)Oc1cccc(CC(=O)NC2CCCc3cn(C(C)C)nc32)c1,train,8,0,1,325087 +pos,POS-C003613,CC(C)Oc1cccc(CN(C)C(=O)Cc2c[nH]c3ccccc23)c1,train,8,0,1,317396 +pos,POS-C003615,CC(C)Oc1ccccc1-c1cnc2c(c1)CC(=O)N2,train,8,0,1,516852 +pos,POS-C003618,CC(C)Oc1ccccc1NC(=O)c1ccn(C)c(=O)c1,train,8,0,1,134874 +pos,POS-C003619,CC(C)Oc1ccccc1NS(=O)(=O)c1ccnn1C1CCC1,train,5,0,1,145715 +pos,POS-C003623,CC(C)Oc1cnccc1NC(=O)N1C2CCC1CC(CCF)C2,train,8,0,1,234646 +pos,POS-C003626,CC(C)Oc1ncccc1CNC(=O)c1cc2c(nn1)CCOC2,train,5,0,1,469418 +pos,POS-C003627,CC(C)Oc1ncccc1NC(=O)N1CCOCC2(CC2)C1,train,8,0,1,150702 +pos,POS-C003630,CC(C)S(=O)(=O)CC(=O)N1CCOC2(CCc3ccccc32)C1,train,7,0,1,526302 +pos,POS-C003631,CC(C)S(=O)(=O)CC(=O)Nc1c2c(nn1C)CCC2,train,8,0,1,32132 +pos,POS-C003632,CC(C)S(=O)(=O)N1CCC(COc2cccc(C(F)(F)F)n2)C1,train,8,0,1,454910 +pos,POS-C003634,CC(C)S(=O)(=O)NC[C@H](C)c1ccc(NC(=O)c2cc(F)cc(F)c2)cc1,train,5,0,1,258193 +pos,POS-C003635,CC(C)S(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4cccnc4)cc23)c1F,train,5,0,1,329077 +pos,POS-C003636,CC(C)S(=O)(=O)Nc1ccc2c(c1)CN(C(=O)C1CC1)CC2,train,8,0,1,148494 +pos,POS-C003637,CC(C)S(=O)(=O)Nc1ccc2c(c1)OCC(C)(C)C(=O)N2C,train,8,0,1,110751 +pos,POS-C003638,CC(C)S(=O)(=O)c1ccc(CC(=O)NCC2CCN(c3ncc(F)cn3)CC2)cc1,train,6,0,1,322774 +pos,POS-C003639,CC(C)S(=O)(=O)c1ccc(CC(=O)NCc2ccc(-c3ccnn3C)o2)cc1,train,8,0,1,290018 +pos,POS-C003640,CC(C)S(=O)(=O)c1ccc(CC(=O)OC2CN(c3nc4ccccc4s3)C2)cc1,train,8,0,1,313304 +pos,POS-C003641,CC(C)S(=O)(=O)c1ccc2nccc(Nc3ccc4scnc4c3)c2c1,train,8,0,1,478237 +pos,POS-C003642,CC(C)S(=O)(=O)c1cccc(C(=O)N2CCNC(=O)C2(C)C)c1,train,5,0,1,464047 +pos,POS-C003643,CC(C)S(=O)(=O)c1ccccc1C(=O)NC1CCC1,train,5,0,1,74613 +pos,POS-C003644,CC(C)S(=O)(=O)c1ccccc1C(=O)Nc1cccc(-c2ncn[nH]2)c1,train,8,0,1,211631 +pos,POS-C003645,CC(C)S(=O)(=O)c1ccccc1Nc1nc(Cl)ncc1Cl,train,5,0,1,39315 +pos,POS-C003646,CC(C)S(=O)(=O)n1c(N)nc2ccc(Br)cc21,train,10,0,2,2276 +pos,POS-C003647,CC(C)SCCNC(=O)Nc1cc(C(F)(F)F)ccn1,train,8,0,1,29122 +pos,POS-C003650,CC(C)SCc1nnc2sc(Cc3cccs3)nn12,train,13,0,1,27125 +pos,POS-C003651,CC(C)Sc1ccc(CC(=O)N2CCC(c3nnc(C(C)C)o3)CC2)cc1,train,8,0,1,325129 +pos,POS-C003652,CC(C)Sc1ccc(CC(=O)NCCN2c3ccccc3N(C3CC3)S2(=O)=O)cc1,train,8,0,1,342166 +pos,POS-C003653,CC(C)Sc1ccc(CC(=O)Nc2cc3c(cc2F)N(C)S(=O)(=O)N3C)cc1,train,5,0,1,258477 +pos,POS-C003655,CC(C)Sc1nc(=O)c2c([nH]1)-c1ccccc1CC2C1CCCC1,train,14,0,1,292909 +pos,POS-C003657,CC(C)Sc1nc(N2CCOCC2)c2c(c1C#N)CC(C)(C)OC2,train,8,0,1,233082 +pos,POS-C003660,CC(C)Sc1nncc(-c2cc3c(c(SC(C)C)n2)CCC3)n1,train,5,0,1,188894 +pos,POS-C003662,CC(C)[C@@H](C(=O)N[C@H](C(=O)O)c1ccccc1)n1c(=O)[nH]c2ccccc2c1=O,train,8,0,1,486890 +pos,POS-C003663,CC(C)[C@@H](C(=O)Nc1cn[nH]c1)N1Cc2ccccc2C1=O,train,5,0,1,462719 +pos,POS-C003664,CC(C)[C@@H](C(=O)O)N(C)C(=O)OCC1c2ccccc2-c2ccccc21,train,5,0,1,316623 +pos,POS-C003665,CC(C)[C@@H](C(=O)O)N1Cc2c(cc(O)c3c2O[C@]2(C3)[C@H](C)CCC3C(C)(C)[C@H](O)[C@H](O)C[C@@]32C)C1=O,train,5,0,1,400995 +pos,POS-C003666,CC(C)[C@@H](C(=O)O)N1Cc2ccccc2C1=O,train,8,0,1,44230 +pos,POS-C003667,CC(C)[C@@H](C(=O)O)n1sc2ccccc2c1=O,train,8,0,1,505622 +pos,POS-C003668,CC(C)[C@@H](C)C[C@@H](O)[C@](C)(O)C1CC[C@@]2(O)C3=CC(=O)C4C[C@@H](O)[C@@H](O)C[C@]4(C)C3CC[C@]12C,train,8,0,1,401310 +pos,POS-C003669,CC(C)[C@@H](C)C[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C,train,5,0,1,401331 +pos,POS-C003670,CC(C)[C@@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C,train,3,0,1,401459 +pos,POS-C003671,CC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@H]1Cc2ccc(O)cc2CN1,train,8,0,1,400941 +pos,POS-C003672,CC(C)[C@@H](CO)NC(=O)[C@H](C)n1cccc1,train,5,0,1,506301 +pos,POS-C003673,CC(C)[C@@H](CO)NC(=O)c1cc(-c2ccncc2)n[nH]1,train,5,0,1,72080 +pos,POS-C003674,CC(C)[C@@H](NC(=O)N(C)C1CCS(=O)(=O)C1)C(=O)O,train,5,0,1,19087 +pos,POS-C003675,CC(C)[C@@H](NC(=O)c1ccc2c(c1)OCCCO2)C(=O)O,train,5,0,1,104981 +pos,POS-C003676,CC(C)[C@@H](NS(=O)(=O)c1cnc(-c2ccccc2)s1)C(=O)O,train,5,0,1,66813 +pos,POS-C003677,CC(C)[C@@H]1C(=O)N(S(C)(=O)=O)[C@@H]2CCN(C(=O)/C=C/CN3CCCCC3)[C@H]21,train,5,0,1,272706 +pos,POS-C003678,CC(C)[C@@H]1CN(c2nc(Nc3cc(C(C)(C)C)[nH]n3)c3cc[nH]c3n2)CCN1,train,5,0,1,301215 +pos,POS-C003681,CC(C)[C@@H]1COC(c2ccc(C(F)(F)F)cn2)=N1,train,8,0,1,25245 +pos,POS-C003682,CC(C)[C@@H]1COC(c2cccc(C3=N[C@H](C(C)C)CO3)c2)=N1,train,5,0,1,230673 +pos,POS-C003683,CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC1=O,train,8,0,1,371432 +pos,POS-C003684,CC(C)[C@@H]1NC(=O)OC1(c1ccccc1)c1ccccc1,train,5,0,1,215352 +pos,POS-C003685,CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H](N)Cc2ccc3ccccc3c2)CSSC[C@@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC1=O,train,4,0,1,425830 +pos,POS-C003687,CC(C)[C@@H]1[C@H]2OC(=O)[C@@H]1[C@@H]1CC[C@@H]3CN(C)[C@H]2[C@@]31C,train,8,0,1,153968 +pos,POS-C003688,CC(C)[C@@](C)(O)[C@@H]1CN(c2nc(-c3[nH]nc4ncccc34)c(F)cc2Cl)CCN1,train,5,0,1,291558 +pos,POS-C003690,CC(C)[C@@]1(NC(=O)[C@@H]2C[C@@H]3c4cccc5[nH]cc(c45)C[C@H]3N(C)C2)O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O,train,13,0,1,415100 +pos,POS-C003691,CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C,train,3,0,1,401455 +pos,POS-C003692,CC(C)[C@H](CO)Nc1nc(Nc2ccc(C(=O)O)c(Cl)c2)c2ncn(C(C)C)c2n1,train,8,0,1,294461 +pos,POS-C003693,CC(C)[C@H](CO)Nc1nc(Nc2cccc(Cl)c2)c2ncn(C(C)C)c2n1,train,8,0,1,535819 +pos,POS-C003694,CC(C)[C@H](N)C(=O)N1CCC2(CC1)CNCc1ccccc1O2,train,8,0,1,235811 +pos,POS-C003695,CC(C)[C@H](N)C(=O)NCC(=O)NCCN(C)c1ccccc1,train,8,0,1,465158 +pos,POS-C003696,CC(C)[C@H](N)C(=O)N[C@@H](C)C(=O)O,train,8,0,1,436360 +pos,POS-C003698,CC(C)[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O,train,5,0,1,511162 +pos,POS-C003699,CC(C)[C@H](N)C(=O)O,train,4,0,1,557138 +pos,POS-C003700,CC(C)[C@H](N)C(=O)OCC(CO)OCn1cnc2c(=O)nc(N)[nH]c21,train,16,0,1,78492 +pos,POS-C003701,CC(C)[C@H](N)C(=O)OCCOCn1cnc2c(=O)nc(N)[nH]c21,train,13,0,1,508380 +pos,POS-C003702,CC(C)[C@H](N)C(O)(c1ccccc1)c1ccccc1,train,5,0,1,185258 +pos,POS-C003703,CC(C)[C@H](NC(=O)CCn1ccc2ccc(OCc3ccccc3)cc21)C(=O)O,train,8,0,1,355881 +pos,POS-C003704,CC(C)[C@H](NC(=O)Cc1ccc2c(c1)CCC(C)(C)O2)C(=O)O,train,5,0,1,234284 +pos,POS-C003707,CC(C)[C@H](NC(=O)Cn1ccc2ccc(OCc3ccccc3)cc21)C(=O)O,train,5,0,1,337686 +pos,POS-C003709,CC(C)[C@H](NC(=O)N1CCN(C(=O)c2cc3ccccc3[nH]2)CC1)C(=O)O,train,5,0,1,265664 +pos,POS-C003710,CC(C)[C@H](NC(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)C(=O)O,train,7,0,1,356665 +pos,POS-C003711,CC(C)[C@H](NC(=O)N1CCOC(c2ccnn2C)C1)C(F)(F)F,train,8,0,1,76556 +pos,POS-C003715,CC(C)[C@H](NC(=O)Nc1ccccc1C(=O)O)C(=O)O,train,5,0,1,507835 +pos,POS-C003716,CC(C)[C@H](NC(=O)Nc1cscc1Br)C(N)=O,train,5,0,1,4200 +pos,POS-C003717,CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)CF,train,5,0,1,227101 +pos,POS-C003720,CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,train,9,0,1,407728 +pos,POS-C003721,CC(C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O,train,6,0,1,417601 +pos,POS-C003722,CC(C)[C@H](NC(=O)c1cc(-c2cccnc2)nc2ccccc12)c1nc2ccccc2[nH]1,train,8,0,1,495612 +pos,POS-C003723,CC(C)[C@H](NC(=O)c1ccc2c(ccn2C)c1)C(=O)O,train,5,0,1,458888 +pos,POS-C003725,CC(C)[C@H](NC(=O)c1ccc2ccn(C)c2c1)C(=O)O,train,5,0,1,458877 +pos,POS-C003726,CC(C)[C@H](NC(=O)c1ccncc1C(=O)NC1CCCCCCC1)C(=O)NC1CCCCCCC1,train,8,0,1,401211 +pos,POS-C003728,CC(C)[C@H](c1nc(-c2cccnc2)no1)N1Cc2ccccc2C1=O,train,8,0,1,246957 +pos,POS-C003729,CC(C)[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C,train,10,0,1,396513 +pos,POS-C003734,CC(C)[C@H]1COC(c2cc(Br)cc(C3=N[C@@H](C(C)C)CO3)n2)=N1,train,10,0,1,185805 +pos,POS-C003738,CC(C)[C@H]1c2ccc(F)cc2CC[C@@]1(CCN(C)CCCc1nc2ccccc2[nH]1)OC(=O)C1CC1,train,8,0,1,406662 +pos,POS-C003739,CC(C)[C@](C)(O)C[C@@H](O)[C@](C)(O)C1CC[C@@]2(O)C3=CC(=O)C4C[C@@H](O)[C@@H](O)C[C@]4(C)C3CC[C@]12C,train,5,0,1,401369 +pos,POS-C003740,CC(C)[C@](O)(c1ccc2cc(OC(F)F)c(OC(F)F)cc2c1)c1cn[nH]n1,train,5,0,1,206317 +pos,POS-C003743,CC(C)c1[nH]ccc1C(=O)N1Cc2ncccc2N2CCC[C@H]2C1,train,7,0,1,264679 +pos,POS-C003744,CC(C)c1[nH]ncc1C(=O)O,train,8,0,1,557934 +pos,POS-C003745,CC(C)c1c(-c2ccccc2)nc2c(C#N)c[nH]n2c1=O,train,5,0,1,461614 +pos,POS-C003746,CC(C)c1c(-c2cnn(C(C)(C)C)c2)nc2c(C#N)c[nH]n2c1=O,train,5,0,1,525132 +pos,POS-C003747,CC(C)c1c(C(=O)N2CC[C@H](OC(F)F)C2)cnn1-c1ccccn1,train,8,0,1,178952 +pos,POS-C003749,CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@H](O)C[C@H](O)CC(=O)O,train,5,0,1,498678 +pos,POS-C003751,CC(C)c1c(C(=O)O)cnn1-c1ccccc1,train,8,0,1,42028 +pos,POS-C003752,CC(C)c1c(C(=O)O)cnn1C,train,8,0,1,558357 +pos,POS-C003754,CC(C)c1c(NC(=O)Nc2ccc(Cl)cc2)c(=O)n(-c2ccccc2)n1C,train,8,0,1,284153 +pos,POS-C003756,CC(C)c1c(NCc2nc(C#N)cs2)cnn1-c1ccccc1Cl,train,8,0,1,163586 +pos,POS-C003757,CC(C)c1c(O)cc(-c2ccncc2)n(-c2ccc(Cl)cc2)c1=O,train,13,0,1,242715 +pos,POS-C003758,CC(C)c1c2cc(-c3ccnc(NC4CCC(NC5CCOCC5)CC4)n3)ccc2nn1C,train,5,0,1,389297 +pos,POS-C003759,CC(C)c1cc(-c2ccc(F)c3ccccc23)nc(N)n1,train,6,0,1,164090 +pos,POS-C003760,CC(C)c1cc(-c2cncn2C)c2cccc(O)c2n1,train,6,0,1,517348 +pos,POS-C003762,CC(C)c1cc(-c2nn3c(CN4CCCCC4)nnc3s2)n[nH]1,train,8,0,1,109329 +pos,POS-C003766,CC(C)c1cc(=O)n2c(n1)SCC2CC(=O)Nc1ccc(OC(F)(F)F)cc1,train,8,0,1,209411 +pos,POS-C003767,CC(C)c1cc(=O)nc(-n2nc(-c3ccco3)cc2NC(=O)c2ccc(F)cc2F)[nH]1,train,5,0,1,304072 +pos,POS-C003768,CC(C)c1cc(=O)nc(-n2nc(C3CC3)cc2NC(=O)c2ccccc2C(F)(F)F)[nH]1,train,8,0,1,308064 +pos,POS-C003769,CC(C)c1cc(Br)c(NC(=O)Nc2cccnc2)c(Br)c1,train,5,0,1,456739 +pos,POS-C003773,CC(C)c1cc(C(=O)N2CC3CC2C3c2ocnc2C(N)=O)cc(=O)[nH]1,train,8,0,1,219300 +pos,POS-C003774,CC(C)c1cc(C(=O)N2CCN(C(=O)C3CC3)CC2)n[nH]1,train,5,0,1,111013 +pos,POS-C003775,CC(C)c1cc(C(=O)N2CCN(c3ccccn3)CC2)no1,train,8,0,1,519373 +pos,POS-C003776,CC(C)c1cc(C(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)nn1C(C)(C)C,train,8,0,1,325823 +pos,POS-C003777,CC(C)c1cc(C(=O)N2Cc3ccc(CN4CCN(C)CC4)cc3C2)c(O)cc1O,train,6,0,1,371044 +pos,POS-C003778,CC(C)c1cc(C(=O)NC(CO)c2ccc(F)cc2)n(C)n1,train,8,0,1,141914 +pos,POS-C003779,CC(C)c1cc(C(=O)NC2(C)CCOC2)cc(=O)[nH]1,train,8,0,1,511128 +pos,POS-C003780,CC(C)c1cc(C(=O)NC2CC2)nc2cc(-c3ccccn3)nn12,train,5,0,1,214755 +pos,POS-C003781,CC(C)c1cc(C(=O)NCC2(N3CCCCC3)CCOCC2)no1,train,8,0,1,237362 +pos,POS-C003782,CC(C)c1cc(C(=O)NCCn2cc(-c3ccccc3)nn2)n(C)n1,train,8,0,1,226182 +pos,POS-C003784,CC(C)c1cc(C(=O)NNC(=S)NCC2CCCO2)cs1,train,13,0,1,511333 +pos,POS-C003786,CC(C)c1cc(C(=O)Nc2ccc(NC(=O)CCN(C)C)cc2)cc(=O)[nH]1,train,8,0,1,296922 +pos,POS-C003787,CC(C)c1cc(C(=O)Nc2ccnn2C)cc(=O)[nH]1,train,8,0,1,45899 +pos,POS-C003788,CC(C)c1cc(C(=O)O)c2cnn(C(C)C)c2n1,train,8,0,1,46859 +pos,POS-C003789,CC(C)c1cc(C(=O)O)cc(=O)[nH]1,train,8,0,1,440565 +pos,POS-C003790,CC(C)c1cc(C(=O)O)n(C)n1,train,8,0,1,558410 +pos,POS-C003791,CC(C)c1cc(C(=O)O)n[nH]1,train,8,0,1,557712 +pos,POS-C003793,CC(C)c1cc(C(=O)O)nn1-c1ccncc1,train,7,0,1,25464 +pos,POS-C003795,CC(C)c1cc(C(C)C)c(S(=O)(=O)NCCN2CCOCC2)c(C(C)C)c1,train,8,0,1,544244 +pos,POS-C003796,CC(C)c1cc(C(C)C)c(S(=O)(=O)NNC(=O)c2ccncc2)c(C(C)C)c1,train,16,0,1,325247 +pos,POS-C003797,CC(C)c1cc(CNc2nc(Nc3cc(C4CC4)[nH]n3)cc(N3CCN(C)CC3)n2)on1,train,5,0,1,345944 +pos,POS-C003799,CC(C)c1cc(N2CCOCC2)n2c(nc3ccccc32)c1C#N,train,5,0,1,253675 +pos,POS-C003800,CC(C)c1cc(N2CC[C@@H](N)C2)nc(N)n1,train,6,0,1,18789 +pos,POS-C003802,CC(C)c1cc(NC(=O)C2(C)CCCNC2)n[nH]1,train,8,0,1,52885 +pos,POS-C003803,CC(C)c1cc(NC(=O)N2CCC(Cn3ccnn3)CC2)no1,train,5,0,1,460268 +pos,POS-C003804,CC(C)c1cc(NC(=O)N2CCN(CC(F)(F)F)C(C)C2)no1,train,8,0,1,76564 +pos,POS-C003805,CC(C)c1cc(NC(=O)N2CCOC3(CCOCC3)CC2)n(-c2ncccn2)n1,train,5,0,1,299647 +pos,POS-C003807,CC(C)c1cc(NC(=O)c2ccc3c(c2)[nH]c(=O)n3C2CCCC2)n[nH]1,train,8,0,1,535206 +pos,POS-C003808,CC(C)c1cc(NCCN(C)C)n2c(nc3ccccc32)c1C#N,train,8,0,1,262644 +pos,POS-C003810,CC(C)c1cc(O)c(-c2ccccc2)c(=O)n1-c1ccc(F)cc1,train,4,0,1,277735 +pos,POS-C003811,CC(C)c1cc(Oc2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)n[nH]c1=O,train,5,0,1,156431 +pos,POS-C003812,CC(C)c1cc(Oc2ccccc2)cc(C(C)C)c1NC(S)=NC(C)(C)C,train,8,0,1,548147 +pos,POS-C003813,CC(C)c1cc2c(N3CCN(C4=NCC(C)(C)S4)CC3)ncnc2s1,train,8,0,1,234130 +pos,POS-C003814,CC(C)c1cc2oc(=O)c(I)c(O)c2c(=O)n1-c1ccccc1,train,5,0,1,159551 +pos,POS-C003815,CC(C)c1ccc(-c2c(N)nnc3c4ccccc4n(C)c23)cc1,train,12,0,2,282800 +pos,POS-C003816,CC(C)c1ccc(-c2cc(=O)c3ccccc3o2)cc1,train,6,0,1,205187 +pos,POS-C003817,CC(C)c1ccc(-c2cc3c(=O)n(CCC(=O)NCCc4cccs4)ccn3n2)cc1,train,8,0,1,367312 +pos,POS-C003818,CC(C)c1ccc(-c2ccc(NC3CCC(O)CC3)c(C(N)=O)c2)cc1,train,5,0,1,546269 +pos,POS-C003821,CC(C)c1ccc(-c2csc(NC(=O)c3ccnn3C)n2)cc1,train,8,0,1,172925 +pos,POS-C003822,CC(C)c1ccc(-c2nc(=O)n(C(C)C)c3ccc(O)cc23)cc1,train,7,0,1,287077 +pos,POS-C003823,CC(C)c1ccc(-c2nc(C(=O)NCCC(=O)NCc3cccnc3)cs2)cc1,train,5,0,1,338066 +pos,POS-C003824,CC(C)c1ccc(-c2nc(CC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)cs2)cc1,train,8,0,1,376679 +pos,POS-C003826,CC(C)c1ccc(-c2nc(CC(=O)N[C@H](CCCNC(N)=O)C(=O)O)cs2)cc1,train,8,0,1,297081 +pos,POS-C003827,CC(C)c1ccc(-c2noc(C3CN(C(C)C)CCO3)n2)cc1,train,8,0,1,232911 +pos,POS-C003829,CC(C)c1ccc(-n2nnnc2SCC(=O)N2CCOCC2)cc1,train,8,0,1,520269 +pos,POS-C003830,CC(C)c1ccc(/C=N/NC(=O)c2cccc(Cn3cccn3)c2)cc1,train,5,0,1,313546 +pos,POS-C003832,CC(C)c1ccc(C(=O)N2CCN(c3cccc4nncn34)CC2)cc1,train,8,0,1,290174 +pos,POS-C003833,CC(C)c1ccc(C(=O)N2CCOC(C(F)(F)F)C2)c(=O)[nH]1,train,8,0,1,68311 +pos,POS-C003834,CC(C)c1ccc(C(=O)N2CCc3nc(N)ncc3C2)cc1,train,8,0,1,180723 +pos,POS-C003835,CC(C)c1ccc(C(=O)N=C(N)N)cc1S(C)(=O)=O,train,8,0,1,506099 +pos,POS-C003838,CC(C)c1ccc(C(=O)NCCCNC(=O)c2ccncc2)cc1,train,8,0,1,480416 +pos,POS-C003840,CC(C)c1ccc(C(=O)Nc2ccc(C(=O)N3CCCC3)cc2)cc1,train,8,0,1,317625 +pos,POS-C003841,CC(C)c1ccc(C(=O)O)c(=O)[nH]1,train,8,0,1,440578 +pos,POS-C003842,CC(C)c1ccc(C(=O)O)cc1S(=O)(=O)N1CCNC(=O)CC1,train,5,0,1,106214 +pos,POS-C003843,CC(C)c1ccc(C2N=C(N)Nc3nc4ccccc4n32)cc1,train,8,0,1,214415 +pos,POS-C003844,CC(C)c1ccc(CC(=O)N2CCN(c3ccc(C#N)nn3)CC2)cc1,train,8,0,1,290205 +pos,POS-C003845,CC(C)c1ccc(CC(=O)N[C@H](C)c2ccc(OCC(F)(F)F)cn2)cc1,train,8,0,1,288890 +pos,POS-C003846,CC(C)c1ccc(CCC(=O)NCc2cnc3n2CCOC3)cc1,train,8,0,1,266768 +pos,POS-C003848,CC(C)c1ccc(CNC(=O)CSc2nc3ccccc3o2)cc1,train,8,0,1,534024 +pos,POS-C003849,CC(C)c1ccc(CNC(=O)[C@]23CCOC[C@H]2CNC3)cc1,train,5,0,1,234704 +pos,POS-C003850,CC(C)c1ccc(CNCCCSc2nnnn2C)cc1,train,5,0,1,113064 +pos,POS-C003851,CC(C)c1ccc(CNCCNC(=O)c2nonc2N)cc1,train,16,0,1,109104 +pos,POS-C003852,CC(C)c1ccc(Cl)c(S(=O)(=O)NC2CCCCNC2=O)c1,train,5,0,1,514551 +pos,POS-C003853,CC(C)c1ccc(Cl)c(S(=O)(=O)NC2CCN(CC(=O)O)CC2)c1,train,8,0,1,150161 +pos,POS-C003856,CC(C)c1ccc(NC(=O)CCC(=O)NCCN2CCCC2)cc1,train,16,0,1,271842 +pos,POS-C003858,CC(C)c1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1,train,7,0,1,222345 +pos,POS-C003859,CC(C)c1ccc(NC(=O)c2c(-c3cc(F)ccc3F)ccnc2N2CC[C@H](F)C2)cn1,train,8,0,1,364396 +pos,POS-C003860,CC(C)c1ccc(NC(=O)c2cccs2)c(-c2nc3ccccc3[nH]c2=O)c1,train,8,0,1,330478 +pos,POS-C003861,CC(C)c1ccc(NC2CC(=O)N(c3ccc(F)cc3)C2=O)cc1,train,5,0,1,478983 +pos,POS-C003863,CC(C)c1ccc(OCC(=O)N(Cc2cccn2C)C2CC2)cc1,train,13,0,1,296467 +pos,POS-C003864,CC(C)c1ccc(OCC(=O)N2CCC(N3c4ccccc4N(C)S3(=O)=O)CC2)cc1,train,5,0,1,358893 +pos,POS-C003865,CC(C)c1ccc(OCC(=O)N2CCC(Oc3ncccn3)C2)cc1,train,8,0,1,262292 +pos,POS-C003866,CC(C)c1ccc(OCC(=O)N2CCC(c3cncn3C)CC2)cc1,train,8,0,1,297906 +pos,POS-C003867,CC(C)c1ccc(OCC(=O)N2CCC(c3nn(C)c(=O)n3-c3ccccc3)CC2)cc1,train,8,0,1,379995 +pos,POS-C003870,CC(C)c1ccc(OCC(=O)N2CCc3nc4ccc(F)cn4c(=O)c3C2)cc1,train,8,0,1,333770 +pos,POS-C003871,CC(C)c1ccc(OCC(=O)NC2CC(C)(C)NC(C)(C)C2)c(Br)c1,train,8,0,1,301466 +pos,POS-C003874,CC(C)c1ccc(OCC(=O)NCCOc2ccccc2)cc1,train,8,0,1,535355 +pos,POS-C003875,CC(C)c1ccc(OCC(=O)NCc2ccc(-c3ccco3)o2)cc1,train,5,0,1,285914 +pos,POS-C003876,CC(C)c1ccc(OCC(=O)Nc2cc(N3CCOCC3)ncn2)cc1,train,8,0,1,535782 +pos,POS-C003877,CC(C)c1ccc(OCC(=O)Nc2ncn[nH]2)c(Br)c1,train,10,0,2,42816 +pos,POS-C003878,CC(C)c1ccc(S(=O)(=O)NCC2CCN(Cc3cccs3)CC2)cc1,train,8,0,1,298744 +pos,POS-C003879,CC(C)c1ccc(S(=O)(=O)N[C@H]2CC[C@@H](C(=O)O)C2)cc1,train,5,0,1,109609 +pos,POS-C003881,CC(C)c1ccc2c(c1)C(N1CCN(C)CC1)Cc1cccnc1S2,train,5,0,1,323362 +pos,POS-C003882,CC(C)c1ccc2c(c1)c(O)c(C(=O)c1nn[nH]n1)c(=O)n2C,train,5,0,1,513039 +pos,POS-C003884,CC(C)c1ccc2c(c1O)CC[C@H]1C3=C(CC[C@]21C)C(=O)OC3,train,5,0,1,293969 +pos,POS-C003885,CC(C)c1ccc2ncnc(NCc3nccc(N)n3)c2c1,train,8,0,1,136037 +pos,POS-C003886,CC(C)c1ccc2oc3nc(N)c(C(=O)O)cc3c(=O)c2c1,train,13,0,1,121242 +pos,POS-C003888,CC(C)c1cccc(C(C)C)c1NC(=O)NCC1(c2ccc(N(C)C)cc2)CCCC1,train,8,0,1,396458 +pos,POS-C003889,CC(C)c1cccc(C(C)C)c1NC(=O)c1ccc2c(c1)OCO2,train,8,0,1,291178 +pos,POS-C003890,CC(C)c1cccc(C(C)C)c1NC1=NS(=O)(=O)c2ccccc21,train,8,0,1,534815 +pos,POS-C003891,CC(C)c1cccc(NC(=O)C2CCCN(c3cn[nH]c(=O)c3)C2)c1,train,5,0,1,265300 +pos,POS-C003892,CC(C)c1cccc(NC(=O)Cn2ccc3sccc3c2=O)c1,train,5,0,1,209915 +pos,POS-C003893,CC(C)c1cccc(NC(=O)c2ccc(-n3cccn3)cc2)c1,train,7,0,1,479198 +pos,POS-C003896,CC(C)c1cccc(OCC(=O)N2CCC(c3nncn3C)CC2)c1,train,8,0,1,269072 +pos,POS-C003898,CC(C)c1cccc2c(=O)c(C(=O)N[C@H](CO)Cc3ccccc3)c[nH]c12,train,8,0,1,337615 +pos,POS-C003900,CC(C)c1ccccc1CNC(=O)N1C[C@@H]2CCS(=O)(=O)[C@@H]2C1,train,5,0,1,192706 +pos,POS-C003901,CC(C)c1ccccc1Cc1cc(C(=O)Nc2ccc(S(=O)(=O)c3ccccc3C(C)(C)C)cc2)c(O)c(O)c1O,train,5,0,1,412585 +pos,POS-C003903,CC(C)c1ccccc1NC(=O)c1cc2ccccc2c(=O)o1,train,5,0,1,244233 +pos,POS-C003904,CC(C)c1ccccc1NC(=O)c1ccc(CN2CCOCC2)cc1,train,8,0,1,488096 +pos,POS-C003905,CC(C)c1ccccc1OCC(=O)N1CCc2[nH]ncc2C1,train,8,0,1,182985 +pos,POS-C003906,CC(C)c1ccccc1OCC(=O)Nc1ccc(C(=O)NCC2CCCO2)cc1,train,8,0,1,493066 +pos,POS-C003907,CC(C)c1ccnc2cc(C(=O)O)nn12,train,8,0,1,1522 +pos,POS-C003908,CC(C)c1ccoc1C(=O)N1CCN(C(=O)C2CCCO2)CC1,train,8,0,1,192880 +pos,POS-C003909,CC(C)c1ccoc1C(=O)N1CCN(c2cccnn2)CC1,train,8,0,1,519267 +pos,POS-C003910,CC(C)c1ccoc1C(=O)NC1(c2cccc(F)c2)CCOCC1,train,5,0,1,258651 +pos,POS-C003911,CC(C)c1ccoc1C(=O)NC1CCN(CC2CC2)CC1,train,8,0,1,195549 +pos,POS-C003913,CC(C)c1cnc(N2CCN(C(=O)c3ccccc3)CC2)s1,train,8,0,1,184051 +pos,POS-C003914,CC(C)c1cncc(NC(=O)C2CCC(C(=O)N(C)C)CC2)c1,train,8,0,1,235791 +pos,POS-C003915,CC(C)c1cnn(C)c1CN[C@@H]1CC(Cn2ccnc2)C[C@H]1O,train,5,0,1,196651 +pos,POS-C003916,CC(C)c1cnn(CC(=O)NC(C)c2ccc(F)cc2)c1,train,8,0,1,141834 +pos,POS-C003918,CC(C)c1cnn2c(NCc3ccccc3)cc(NC[C@H]3CCNC[C@@H]3O)nc12,train,6,0,1,345344 +pos,POS-C003919,CC(C)c1cnn2c(NCc3ccccc3-n3cccn3)nc(OC3CCCNC3)nc12,train,5,0,1,358055 +pos,POS-C003921,CC(C)c1csc(-c2csc(S(=O)(=O)NCc3ccccc3)c2)n1,train,8,0,1,171448 +pos,POS-C003922,CC(C)c1csc(C(=O)O)n1,train,7,0,1,434538 +pos,POS-C003923,CC(C)c1csc(C2CCCN(Cc3ccsc3C(=O)O)C2)n1,train,5,0,1,186649 +pos,POS-C003925,CC(C)c1n[nH]c(CN2CCN(c3cccc4[nH]c(=O)[nH]c34)CC2)n1,train,8,0,1,191612 +pos,POS-C003926,CC(C)c1n[nH]c(CNC(=O)c2ccc3[nH]c(=O)n(C)c3c2)n1,train,16,0,1,513953 +pos,POS-C003927,CC(C)c1n[nH]c2c1CN(C(=O)OC(C)(C)C)CC2,train,8,0,1,78636 +pos,POS-C003928,CC(C)c1nc(-c2ccc(C(=O)NCc3noc(COc4ccccc4)n3)cc2)no1,train,8,0,1,333066 +pos,POS-C003929,CC(C)c1nc(-n2cccc2)sc1C(=O)NCc1ccccc1,train,8,0,1,214244 +pos,POS-C003930,CC(C)c1nc(=O)cc(CN2CCN(c3ccccc3Cl)CC2)[nH]1,train,5,0,1,226833 +pos,POS-C003931,CC(C)c1nc(C(=O)NC2CCN(C(N)=O)C2)cs1,train,5,0,1,31621 +pos,POS-C003932,CC(C)c1nc(C(=O)NCc2cnn(C)c2)cs1,train,5,0,1,29856 +pos,POS-C003933,CC(C)c1nc(C(=O)O)cs1,train,7,0,1,434497 +pos,POS-C003934,CC(C)c1nc(C(=O)O)nn1-c1cccc(F)c1,train,6,0,1,23707 +pos,POS-C003935,CC(C)c1nc(C(=O)O)nn1-c1ccccc1F,train,7,0,1,23713 +pos,POS-C003936,CC(C)c1nc(C2CN(C(=O)C3(C(=O)O)CC3)CCO2)no1,train,5,0,1,455046 +pos,POS-C003937,CC(C)c1nc(C2CN(C(=O)c3ccc4ccccc4n3)CCO2)no1,train,8,0,1,254141 +pos,POS-C003939,CC(C)c1nc(CCNS(=O)(=O)CC2CC3(CC3)C2)cs1,train,8,0,1,113552 +pos,POS-C003940,CC(C)c1nc(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1,train,16,0,1,419684 +pos,POS-C003941,CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1,train,13,0,1,417431 +pos,POS-C003942,CC(C)c1nc(CN2CCCC(CCC(=O)O)C2)cs1,train,8,0,1,113544 +pos,POS-C003943,CC(C)c1nc(CN2CCN(CCN3CCNC3=O)CC2)no1,train,8,0,1,114946 +pos,POS-C003944,CC(C)c1nc(CN[C@@H]2CCN(c3cc(=O)n(C)c(=O)n3C)C2)c2ccccn12,train,5,0,1,324558 +pos,POS-C003945,CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O,train,13,0,1,342948 +pos,POS-C003948,CC(C)c1nc(N2CCN(C(=O)Cn3cccn3)CC2)[nH]c(=O)c1F,train,8,0,1,463579 +pos,POS-C003949,CC(C)c1nc(N2CCN(C(=O)c3cn(C)cn3)CC2)[nH]c(=O)c1F,train,8,0,1,463587 +pos,POS-C003953,CC(C)c1nc(NCCCN(C)C)c(C#N)c2c1CCCC2,train,15,0,1,236875 +pos,POS-C003959,CC(C)c1nc2c(NC(=O)c3ccc(Br)o3)cccn2n1,train,8,0,1,509250 +pos,POS-C003960,CC(C)c1nc2c([nH]1)C(=O)C(=O)c1ccccc1-2,train,7,0,1,509041 +pos,POS-C003962,CC(C)c1nc2c(c(=O)n1CC(=O)NCc1ccc(F)cc1)CCN(Cc1ccccc1)C2,train,8,0,1,386758 +pos,POS-C003963,CC(C)c1nc2cc(NC(=O)CCn3cnnn3)ccc2n1C,train,8,0,1,104466 +pos,POS-C003964,CC(C)c1nc2cc(NC(=O)Cc3c[nH]c4ccccc34)ccc2o1,train,5,0,1,280006 +pos,POS-C003965,CC(C)c1nc2ccc(NC(=O)CCCn3cnnn3)cc2[nH]1,train,8,0,1,104458 +pos,POS-C003966,CC(C)c1nc2ccc(NC(=O)c3cccc4[nH]ccc34)cc2[nH]1,train,6,0,1,246906 +pos,POS-C003967,CC(C)c1nc2ccc(NCc3cnnn3C)cc2s1,train,5,0,1,454672 +pos,POS-C003968,CC(C)c1nc2ccccc2n1C1CN(C(=O)c2cscn2)C1,train,8,0,1,173000 +pos,POS-C003969,CC(C)c1nc2ccccc2n1C1CN(C2CCCNC2=O)C1,train,8,0,1,476167 +pos,POS-C003970,CC(C)c1nc2ccccc2n1C1CN(CCn2cccn2)C1,train,8,0,1,228930 +pos,POS-C003973,CC(C)c1nc2ccccc2n1C1CN(c2ccncc2Cl)C1,train,5,0,1,212600 +pos,POS-C003974,CC(C)c1ncc(C(=O)N[C@@H](C)C(=O)N2CCCC2)s1,train,8,0,1,511296 +pos,POS-C003976,CC(C)c1ncc(Cl)c(C(=O)N2CCC(C)(C(=O)O)C2)n1,train,5,0,1,70871 +pos,POS-C003977,CC(C)c1ncc(Cl)c(C(=O)Nc2ccc(C(N)=O)cc2)n1,train,5,0,1,89494 +pos,POS-C003978,CC(C)c1ncc(S(=O)(=O)N(CCC(=O)O)C2CC2)[nH]1,train,8,0,1,32148 +pos,POS-C003979,CC(C)c1nccc(N2CCC(COc3ccc(C4CC4)nn3)C2)n1,train,8,0,1,267571 +pos,POS-C003980,CC(C)c1nccc(N2CCCC(n3cc(CO)nn3)C2)n1,train,8,0,1,111310 +pos,POS-C003981,CC(C)c1nccc(N2CCN(C(=O)c3cccc(O)c3)CC2)n1,train,7,0,1,225332 +pos,POS-C003983,CC(C)c1nccc(N2CCN(c3ncc(F)cn3)CC2)n1,train,5,0,1,102545 +pos,POS-C003985,CC(C)c1nccc(Nc2cnn(C(C)(C)C)c2)n1,train,7,0,1,455412 +pos,POS-C003986,CC(C)c1nccn1CC1CCN(C(=O)C2CCN(S(C)(=O)=O)CC2)CC1,train,5,0,1,272928 +pos,POS-C003987,CC(C)c1ncnc(N(C)C2CCCN(C(=O)C3CC(F)(F)C3)C2)c1F,train,7,0,1,232801 +pos,POS-C003988,CC(C)c1ncnc(N(C)C2CCCN(Cc3ccccn3)C2)c1F,train,8,0,1,480764 +pos,POS-C003992,CC(C)c1ncncc1C(=O)Nc1cccc(-c2nncn2C)c1,train,7,0,1,173167 +pos,POS-C003993,CC(C)c1ncsc1C(=O)O,train,8,0,1,434522 +pos,POS-C003994,CC(C)c1nn(-c2ccccc2)cc1C(=O)O,train,8,0,1,42020 +pos,POS-C003995,CC(C)c1nn(C(=O)NC(C)(C)C)c(=O)n1N,train,5,0,1,5980 +pos,POS-C003996,CC(C)c1nn(C)c2sc(C(=O)O)cc12,train,9,0,1,2670 +pos,POS-C003997,CC(C)c1nn(C)cc1-c1noc(CCc2cscn2)n1,train,8,0,1,454568 +pos,POS-C003998,CC(C)c1nn(C)cc1C(=O)N1C[C@@H](N)[C@H](c2ccccc2)C1,train,8,0,1,476112 +pos,POS-C003999,CC(C)c1nn(C)cc1C(=O)O,train,8,0,1,558483 +pos,POS-C004000,CC(C)c1nnc(C2CCN(C(=O)NC3CCCCC3)CC2)o1,train,5,0,1,197240 +pos,POS-C004001,CC(C)c1nnc(C2CCN(C(=O)c3ccccn3)CC2)o1,train,8,0,1,519669 +pos,POS-C004003,CC(C)c1nnc(C2CCN(CC(=O)NCc3ccccc3)CC2)o1,train,8,0,1,269160 +pos,POS-C004004,CC(C)c1nnc(C2CCN(CC(=O)Nc3cccnc3)CC2)o1,train,8,0,1,191275 +pos,POS-C004006,CC(C)c1nnc(CNc2ccc(S(=O)(=O)N3CCCC3)cn2)n1C,train,8,0,1,464821 +pos,POS-C004008,CC(C)c1nnc(N2CCN(C(=O)OC(C)(C)C)CC2)s1,train,8,0,1,79394 +pos,POS-C004009,CC(C)c1nnc(N2CCN(S(=O)(=O)C3CC3)CC2)s1,train,8,0,1,32625 +pos,POS-C004010,CC(C)c1nnc(N2CCOC(C(=O)N3CCOCC3)C2)s1,train,8,0,1,78347 +pos,POS-C004011,CC(C)c1nnc(NC(=O)CCCOc2ccccc2)s1,train,8,0,1,103099 +pos,POS-C004012,CC(C)c1nnc(NC(=O)COc2ccc3ccccc3c2)s1,train,5,0,1,167428 +pos,POS-C004013,CC(C)c1nnc(NC(=O)CSc2nnc3c(n2)[nH]c2ccccc23)s1,train,5,0,1,124955 +pos,POS-C004014,CC(C)c1nnc(NC(=O)Cn2cc(Br)cn2)s1,train,5,0,1,2304 +pos,POS-C004016,CC(C)c1nnc([C@]23CC[C@H]2CCN3C(=O)c2ccn(CCC(F)(F)F)n2)o1,train,8,0,1,223749 +pos,POS-C004018,CC(C)c1nnc2ccc(NC(=O)NC3CC(c4cccc(F)c4)C3)cn12,train,8,0,1,286576 +pos,POS-C004019,CC(C)c1nnc2ccc(SCC(=O)Nc3ccccc3)nn12,train,16,0,1,132095 +pos,POS-C004020,CC(C)c1nnc2n1CC(CN)CC2,train,8,0,1,5858 +pos,POS-C004021,CC(C)c1nnc2n1CC(NC(=O)N1CCCC1)CC2,train,8,0,1,78751 +pos,POS-C004023,CC(C)c1nnc2n1CCN(C(=O)c1cc(-c3cccs3)[nH]n1)C2,train,8,0,1,518467 +pos,POS-C004024,CC(C)c1nnc2n1CCN(C(=O)c1ccc3c(c1)OCO3)C2,train,8,0,1,135843 +pos,POS-C004025,CC(C)c1nnc2n1CCN(C(=O)c1ccc3ccccc3n1)C2,train,8,0,1,214889 +pos,POS-C004026,CC(C)c1nnc2sc(COc3ccc(C(C)(C)C)cc3)nn12,train,8,0,1,470109 +pos,POS-C004027,CC(C)c1noc(-c2cccnc2N2CCCN(C(=O)NCc3ccccc3)CC2)n1,train,8,0,1,547824 +pos,POS-C004028,CC(C)c1noc(C2(NC(=O)CCC3CCCC3)CCCCC2)n1,train,8,0,1,272631 +pos,POS-C004029,CC(C)c1noc(C2(NC(=O)c3ccccc3F)CCCCC2)n1,train,8,0,1,223905 +pos,POS-C004030,CC(C)c1noc(C2(NC(=O)c3ccoc3)CCCCC2)n1,train,8,0,1,145612 +pos,POS-C004031,CC(C)c1noc(C2CCN(c3ncnc(Nc4ccc(S(C)(=O)=O)cc4F)c3[N+](=O)[O-])CC2)n1,train,5,0,1,317327 +pos,POS-C004032,CC(C)c1noc(CCCN2CC(=O)C(c3nc4ccccc4[nH]3)=C2N)n1,train,8,0,1,534999 +pos,POS-C004033,CC(C)c1noc(CN2C3CCC2CC(n2cccn2)C3)n1,train,13,0,1,151369 +pos,POS-C004034,CC(C)c1noc(CN2CC(Cn3cc(Br)cn3)C2)n1,train,5,0,1,48285 +pos,POS-C004035,CC(C)c1noc(CN2CC(Oc3ccnc(C(F)(F)F)c3)C2)n1,train,8,0,1,513690 +pos,POS-C004036,CC(C)c1noc(CN2CC(n3c(C4CC4)nc4ccccc43)C2)n1,train,8,0,1,262885 +pos,POS-C004037,CC(C)c1noc(CN2CC3CN(c4ccccc4)CC3C2)n1,train,8,0,1,476229 +pos,POS-C004039,CC(C)c1noc(CN2CCC(N(C)S(C)(=O)=O)C2)n1,train,8,0,1,33477 +pos,POS-C004040,CC(C)c1noc(CN2CCC(N(C)c3ncc(Cl)cn3)CC2)n1,train,5,0,1,150195 +pos,POS-C004041,CC(C)c1noc(CN2CCC(NS(=O)(=O)C3CC3)CC2)n1,train,8,0,1,79481 +pos,POS-C004042,CC(C)c1noc(CN2CCC(Oc3ncc(F)cn3)CC2)n1,train,8,0,1,105609 +pos,POS-C004044,CC(C)c1noc(CN2CCCC(C(=O)N3CCSCC3)C2)n1,train,8,0,1,154314 +pos,POS-C004045,CC(C)c1noc(CN2CCCC(COc3cc(C#N)ccn3)C2)n1,train,8,0,1,229358 +pos,POS-C004046,CC(C)c1noc(CN2CCCN(c3ccc4nnc(-c5cccnc5)n4n3)CC2)n1,train,8,0,1,542918 +pos,POS-C004047,CC(C)c1noc(CN2CCCNC(=O)C2Cc2ccccc2)n1,train,5,0,1,476435 +pos,POS-C004048,CC(C)c1noc(CN2CCN(Cc3ccccc3)C(=O)C2)n1,train,5,0,1,188118 +pos,POS-C004050,CC(C)c1noc(CN2CCN(c3ccc(C(C)(C)C)nn3)CC2)n1,train,8,0,1,237102 +pos,POS-C004052,CC(C)c1noc(CN2CCN(c3nsc4ccccc34)CC2)n1,train,14,0,1,184885 +pos,POS-C004055,CC(C)c1noc([C@]23CCC[C@H]2CN(CC2(CC(=O)O)CC2)C3)n1,train,8,0,1,236038 +pos,POS-C004056,CC(C)c1nsc(CN2CCC(NS(C)(=O)=O)C2)n1,train,5,0,1,19133 +pos,POS-C004059,CC(C)c1oc(C2CCCN2S(=O)(=O)c2ccccn2)nc1-c1ccccc1,train,8,0,1,315754 +pos,POS-C004061,CC(C)c1ocnc1CN1CCC(COc2ccncc2Cl)CC1,train,7,0,1,230127 +pos,POS-C004062,CC(C)c1ocnc1CN1CCC(NC(=O)OC(C)(C)C)CC1,train,8,0,1,197455 +pos,POS-C004063,CC(C)c1ocnc1CN1CCC(Oc2nccc(C(F)(F)F)n2)CC1,train,8,0,1,469731 +pos,POS-C004064,CC(C)c1ocnc1CN1CCCC(NS(=O)(=O)C2CC2)C1,train,8,0,1,114388 +pos,POS-C004066,CC(C)c1ocnc1CN1CCN(c2ncnc3c2ncn3CC2CCCO2)CC1,train,8,0,1,325619 +pos,POS-C004067,CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(/C=C/c2cccc(C(=O)O)c2)c(Cl)c1,train,5,0,1,497279 +pos,POS-C004068,CC(C)c1sc(-n2cccc2)nc1C(=O)NCCn1cccc1,train,8,0,1,181410 +pos,POS-C004069,CC(C)c1sc(Br)nc1C(=O)NCCc1c[nH]c2ccccc12,train,5,0,1,169858 +pos,POS-C004072,CC(C)n1c(-c2cccc(C(=O)N3CCC4(CC3)OCCO4)c2)nc2cccnc21,train,8,0,1,356200 +pos,POS-C004074,CC(C)n1c(=O)[nH]c2cc(-c3noc(CN4C(=O)COc5ccc(Cl)cc54)n3)ccc21,train,8,0,1,304928 +pos,POS-C004075,CC(C)n1c(=O)[nH]c2ccc(C(=O)O)cc21,train,5,0,1,13412 +pos,POS-C004076,CC(C)n1c(=O)c(C(=O)NC2C[C@H]3CC[C@@H](C2)N3C[C@@H](O)CN(C)S(C)(=O)=O)cc2ccccc21,train,15,0,1,382328 +pos,POS-C004078,CC(C)n1c(=O)n(C)c2cnc3cc(F)c(-c4ccc(OCCCN5CCCCC5)nc4)cc3c21,train,5,0,1,394520 +pos,POS-C004079,CC(C)n1c(CO)nc2c(F)cc(-c3nc(Nc4ccc(CN5CCNCC5)cn4)ncc3F)cc21,train,4,0,1,378723 +pos,POS-C004080,CC(C)n1c(N2CC3CN(C(=O)C4CCC(=O)NC4)CC3C2)nc2ccccc21,train,8,0,1,344636 +pos,POS-C004081,CC(C)n1c(N2CC3CN(C(=O)CCC(F)(F)F)CC3C2)nc2ccccc21,train,8,0,1,484230 +pos,POS-C004082,CC(C)n1c(N2CC3CN(C(=O)Cn4ncccc4=O)CC3C2)nc2ccccc21,train,5,0,1,341354 +pos,POS-C004084,CC(C)n1c(N2CC3CN(Cc4nnc(C(F)(F)F)o4)CC3C2)nc2ccccc21,train,8,0,1,288959 +pos,POS-C004085,CC(C)n1c(N2CC3CN(c4ccncn4)CC3C2)nc2ccccc21,train,8,0,1,293524 +pos,POS-C004086,CC(C)n1c(N2CCCCC2)nc2c1c(=O)n(C)c(=O)n2C,train,5,0,1,112979 +pos,POS-C004087,CC(C)n1c(N2CCN(C(=O)c3ccnn3C)CC2)cc(=O)n(C(C)C)c1=O,train,5,0,1,271542 +pos,POS-C004088,CC(C)n1c(NC2CCCCC2)nc2c1c(=O)n(C)c(=O)n2C,train,8,0,1,153811 +pos,POS-C004089,CC(C)n1c(NCc2ccc(Br)cc2)nc2ccccc21,train,7,0,1,169787 +pos,POS-C004090,CC(C)n1c(Oc2ccccc2Cl)nc2c1c(=O)n(C)c(=O)n2C,train,10,0,1,517140 +pos,POS-C004091,CC(C)n1c([C@H](C)Nc2ncnc(N)c2C#N)cc2cccc(-c3ccc(=O)n(C)c3)c2c1=O,train,8,0,1,376899 +pos,POS-C004092,CC(C)n1cc(-c2ccnc(Cl)n2)c(I)n1,train,8,0,1,46 +pos,POS-C004093,CC(C)n1cc(C(=O)N2CCC(N(C)c3cccnn3)CC2)cn1,train,8,0,1,193503 +pos,POS-C004095,CC(C)n1cc(C(=O)NCCc2c[nH]c3ccccc23)c2ccccc2c1=O,train,5,0,1,547012 +pos,POS-C004097,CC(C)n1cc(C(=O)O)cn1,train,5,0,1,557781 +pos,POS-C004098,CC(C)n1cc(C(=O)O)nn1,train,5,0,1,430975 +pos,POS-C004101,CC(C)n1cc(NC(=O)N2Cc3ncccc3N3CCC[C@H]3C2)cn1,train,8,0,1,232264 +pos,POS-C004103,CC(C)n1cc(NC(=O)c2ccc3c(c2)NC(=O)CO3)cn1,train,5,0,1,457516 +pos,POS-C004104,CC(C)n1cc(S(=O)(=O)N2CCN(C)CC2c2ccccc2)cn1,train,8,0,1,526407 +pos,POS-C004106,CC(C)n1cc2cc(C(=O)NCCc3cccnc3)sc2c1,train,5,0,1,176583 +pos,POS-C004107,CC(C)n1cc2cc(C(=O)NCc3ccc4c(c3)OCO4)sc2c1,train,5,0,1,210672 +pos,POS-C004108,CC(C)n1ccc(C(=O)N(C)c2ccc(N3CCOCC3)nc2)n1,train,8,0,1,191174 +pos,POS-C004113,CC(C)n1ccc(C(=O)O)n1,train,8,0,1,557691 +pos,POS-C004114,CC(C)n1ccc(CC(=O)N2CCC(=O)Nc3ccccc32)n1,train,8,0,1,180937 +pos,POS-C004115,CC(C)n1ccc(CC(=O)N2CCCC(N3CCNC3=O)C2)n1,train,7,0,1,153747 +pos,POS-C004117,CC(C)n1ccc(CC(=O)N2CCc3nc(C(C)(C)C)ncc3C2)n1,train,8,0,1,270538 +pos,POS-C004118,CC(C)n1ccc(CC(=O)O)n1,train,8,0,1,558394 +pos,POS-C004119,CC(C)n1ccc(CN2CCOc3ccccc3C2C(=O)O)n1,train,7,0,1,183196 +pos,POS-C004120,CC(C)n1ccc2c(NC(=O)CCCn3cnnn3)cccc21,train,5,0,1,463447 +pos,POS-C004121,CC(C)n1ccc2c(NC(=O)c3cn(C)c(=O)c4ccccc34)cccc21,train,5,0,1,544960 +pos,POS-C004122,CC(C)n1cccc(C(O)CC(=O)c2ccccc2)c1=S,train,5,0,1,177930 +pos,POS-C004124,CC(C)n1cccc1C(=O)NC1CC(=O)N(C(C)(C)C)C1,train,8,0,1,153521 +pos,POS-C004126,CC(C)n1ccnc1C(=O)O,train,5,0,1,557794 +pos,POS-C004127,CC(C)n1ccnc1S(=O)(=O)Cc1cc(C(F)(F)F)nn1C,train,8,0,1,27544 +pos,POS-C004128,CC(C)n1cnc(C(=O)NC2CCN(C(=O)CCc3ccccc3)C2)c1,train,8,0,1,296801 +pos,POS-C004129,CC(C)n1cnc(C(=O)O)c1,train,8,0,1,557947 +pos,POS-C004131,CC(C)n1cnc(S(=O)(=O)N(C)c2cccnc2)c1,train,8,0,1,29742 +pos,POS-C004132,CC(C)n1cnc(S(=O)(=O)N2CCC(C(=O)N3CCN(c4cccc(Cl)c4)CC3)CC2)c1,train,8,0,1,546397 +pos,POS-C004133,CC(C)n1cnc(S(=O)(=O)N2CCC(C(=O)N3CCc4ccccc4C3)CC2)c1,train,5,0,1,324345 +pos,POS-C004135,CC(C)n1cnc(S(=O)(=O)N2CCC(Oc3nccc(C(F)(F)F)n3)CC2)c1,train,8,0,1,141800 +pos,POS-C004136,CC(C)n1cnc(S(=O)(=O)N2CCC3CN(c4ccc(C(F)(F)F)cn4)CC32)c1,train,8,0,1,223760 +pos,POS-C004137,CC(C)n1cnc(S(=O)(=O)N2CCCC(C(=O)N3CCN(c4ccccn4)CC3)C2)c1,train,8,0,1,325982 +pos,POS-C004139,CC(C)n1cnc(S(=O)(=O)N2Cc3ccccc3C(c3ccccc3)C2)c1,train,8,0,1,315619 +pos,POS-C004140,CC(C)n1cnc(S(=O)(=O)NC2CCCC2(C)C)c1,train,8,0,1,452901 +pos,POS-C004141,CC(C)n1cnc(S(=O)(=O)NCC2(O)Cc3ccccc3C2)c1,train,16,0,1,145746 +pos,POS-C004142,CC(C)n1cnc(S(=O)(=O)Nc2ccc(F)c(F)c2)c1,train,5,0,1,449468 +pos,POS-C004143,CC(C)n1cnc2c(NCCc3ccc(O)cc3)nc(-c3csc4ccccc34)nc21,train,8,0,1,365005 +pos,POS-C004144,CC(C)n1cnc2c(NCc3cccc(C(F)(F)F)c3)ncnc21,train,8,0,1,462096 +pos,POS-C004145,CC(C)n1cnc2c(NCc3ccccc3)ncnc21,train,8,0,1,97204 +pos,POS-C004146,CC(C)n1cnc2c(NCc3nc4c(F)c(F)ccc4[nH]3)nc(N3CCCC[C@H]3CCO)nc21,train,7,0,1,547754 +pos,POS-C004147,CC(C)n1cnc2c(Nc3cccc(Cl)c3)nc(NCCO)nc21,train,8,0,1,137123 +pos,POS-C004148,CC(C)n1cnc2c(Nc3cccc(Cl)c3)nc(N[C@H]3CCCC[C@@H]3N)nc21,train,5,0,1,540114 +pos,POS-C004151,CC(C)n1cnc2cc(CNC(=O)Cc3ccsc3)ccc21,train,8,0,1,176657 +pos,POS-C004152,CC(C)n1cnc2cc(CNC(=O)c3c(F)cccc3Cl)ccc21,train,6,0,1,205610 +pos,POS-C004153,CC(C)n1cnc2cc(CNC(=O)c3ccc(C#N)cc3)ccc21,train,7,0,1,246877 +pos,POS-C004155,CC(C)n1cnc2cc(CNC(=O)c3nn(C)c4ccccc34)ccc21,train,8,0,1,285336 +pos,POS-C004158,CC(C)n1cnnc1C1CCN(C(=O)c2cncc(O)c2)CC1,train,8,0,1,146461 +pos,POS-C004159,CC(C)n1cnnc1C1CCN(c2ccnc(-c3ccccc3)n2)CC1,train,8,0,1,293466 +pos,POS-C004160,CC(C)n1cnnc1CNC(=O)C1CCOc2ccccc21,train,8,0,1,519357 +pos,POS-C004161,CC(C)n1cnnc1CNC(=O)c1ccc2c(c1)CCCC2,train,8,0,1,187448 +pos,POS-C004163,CC(C)n1nc(-c2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)cc2)c2c(N)ncnc21,train,6,0,1,330268 +pos,POS-C004164,CC(C)n1nc(-c2ccc3oc(N)nc3c2)c2c(N)ncnc21,train,7,0,1,91370 +pos,POS-C004166,CC(C)n1nc(-c2cnc(N)c(OC(F)(F)F)c2)cc1C1[C@H]2CN(C3COC3)C[C@@H]12,train,5,0,1,539782 +pos,POS-C004167,CC(C)n1nc(-c2nnc3n2CCCC3)c2ccccc2c1=O,train,7,0,1,176789 +pos,POS-C004168,CC(C)n1nc(C#Cc2ccccc2)c2c(N)ncnc21,train,5,0,1,124588 +pos,POS-C004169,CC(C)n1nc(C(=O)N2CCN(c3ccccn3)CC2)c2ccccc2c1=O,train,8,0,1,542489 +pos,POS-C004171,CC(C)n1nc(CNC(=O)c2ccc(F)c(F)c2)c2ccccc21,train,9,0,1,528522 +pos,POS-C004173,CC(C)n1nc2c(S(=O)(=O)N3CCCCC3)cccn2c1=O,train,10,0,1,75927 +pos,POS-C004175,CC(C)n1ncc(C(=O)O)c1-c1ccccc1,train,8,0,1,42052 +pos,POS-C004176,CC(C)n1ncc(C(=O)O)c1C1CC1,train,8,0,1,502924 +pos,POS-C004177,CC(C)n1ncc2c(=O)n(Cc3cccc(Cl)c3F)cnc21,train,5,0,1,456431 +pos,POS-C004179,CC(C)n1ncc2cc(C(=O)N3CCc4ccc(O)cc4C3)cnc21,train,5,0,1,253866 +pos,POS-C004180,CC(C)n1ncc2cc(C(=O)O)cnc21,train,8,0,1,1507 +pos,POS-C004181,CC(C)n1ncc2ccc(NC(=O)c3cc(-c4ccco4)[nH]n3)cc21,train,8,0,1,207874 +pos,POS-C004183,CC(C)n1nccc1-c1ncccc1COc1cccc(O)c1C=O,train,13,0,1,533500 +pos,POS-C004184,CC(C)n1nccc1-c1nnc(NC(=O)COc2ccccc2)o1,train,8,0,1,132037 +pos,POS-C004186,CC(C)n1nccc1C(=O)N[C@H]1CCC(=O)N[C@@H]1c1ccccc1,train,5,0,1,225282 +pos,POS-C004187,CC(C)n1nccc1C(=O)Nc1cnn(CC(N)=O)c1,train,5,0,1,29881 +pos,POS-C004189,CC(C)n1ncnc1-c1cn2c(n1)-c1ccc(O[C@@H](C)C(N)=O)cc1OCC2,train,5,0,1,260747 +pos,POS-C004190,CC(C)n1ncnc1CN1CCCNC(=O)C1Cc1ccccc1,train,8,0,1,233543 +pos,POS-C004191,CC(C)n1ncnc1CNC(=O)c1cccc(C(=O)O)c1,train,5,0,1,67216 +pos,POS-C004192,CC(C)n1ncnc1CNC(=O)c1cncc(-c2ccccc2)c1,train,8,0,1,214527 +pos,POS-C004193,CC(C)n1ncnc1CNS(=O)(=O)CC12CCC(CC1)C2,train,8,0,1,79348 +pos,POS-C004196,CC(C)n1nnc2cc(S(=O)(=O)N(C)CC(=O)N3CCN(c4ccccn4)CC3)ccc21,train,8,0,1,323562 +pos,POS-C004197,CC(C)n1nnc2ccc(-c3noc(-c4ccc(F)cc4)n3)cc21,train,8,0,1,159521 +pos,POS-C004199,CC(C/C=N/NC(=O)c1csc2ccccc12)c1ccccc1,train,8,0,1,478543 +pos,POS-C004200,CC(C1CC1)C(N)C(=O)O,train,5,0,1,501227 +pos,POS-C004201,CC(C1CC1)C(O)(Cn1cncn1)c1ccc(Cl)cc1,train,15,0,1,98210 +pos,POS-C004204,CC(C1CC1)n1cnc2c(NCc3cccc(C(F)(F)F)c3)nc(NCCN(C)C)nc21,train,8,0,1,546238 +pos,POS-C004205,CC(C1CC1)n1ncc2cc(C(=O)O)cnc21,train,8,0,1,25456 +pos,POS-C004207,CC(C1CCCCC1)N(C)C(=O)Nc1cn(C)nc1C(F)(F)F,train,8,0,1,112107 +pos,POS-C004208,CC(CC(=O)CC(C)C1CC(=O)C2(C)C3=C(C(=O)C(O)C12C)C1(C)CCC(=O)C(C)(C)C1CC3=O)C(=O)O,train,8,0,1,406904 +pos,POS-C004209,CC(CC(=O)C[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3=O)C(=O)O,train,8,0,1,407114 +pos,POS-C004210,CC(CC(=O)C[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O,train,8,0,1,407213 +pos,POS-C004211,CC(CC(=O)C[C@](C)(O)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O,train,5,0,1,407243 +pos,POS-C004212,CC(CC(=O)N1CCC(NC(=O)C2CC2)CC1)c1ccccc1,train,8,0,1,536086 +pos,POS-C004213,CC(CC(=O)N1CCC(c2ccnn2C)CC1)n1cccc1,train,8,0,1,193142 +pos,POS-C004217,CC(CC(=O)Nc1nnc(C2CCCCC2)s1)c1ccccc1,train,5,0,1,228842 +pos,POS-C004219,CC(CC(=O)O)CC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1,train,3,0,1,357684 +pos,POS-C004220,CC(CC(=O)O)CC(=O)N1CCN(c2ccc(F)cc2)CC1,train,8,0,1,145148 +pos,POS-C004221,CC(CC(=O)O)N1CCCC1=O,train,8,0,1,501851 +pos,POS-C004222,CC(CC(=O)O)N1CCCCC1=O,train,8,0,1,443070 +pos,POS-C004223,CC(CC(=O)O)N1CCCc2ccccc21,train,8,0,1,452211 +pos,POS-C004224,CC(CC(=O)O)N1CCc2ccccc21,train,5,0,1,28198 +pos,POS-C004225,CC(CC(=O)O)NC(=O)c1ccc(COc2ccc(F)cc2)o1,train,5,0,1,126874 +pos,POS-C004226,CC(CC(=O)O)c1cnn(C)c1,train,8,0,1,558618 +pos,POS-C004227,CC(CC(=O)O)n1cccn1,train,8,0,1,557926 +pos,POS-C004228,CC(CC(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)/C=C/c1ccc(O)cc1,train,8,0,1,484941 +pos,POS-C004230,CC(CC(O)C(O)C(C)(C)O)C1=C2C=CC3C4(C)CCC(=O)C(C)(C)C4CCC3(C)C2(C)CC1=O,train,5,0,1,498256 +pos,POS-C004232,CC(CC1CCOC1)NC(=O)NCc1ccc(COCC(F)(F)F)cc1,train,8,0,1,232746 +pos,POS-C004234,CC(CCC1(C)C(C)CCC2(C)C(C(=O)O)=CC(=O)CC21)CC(=O)O,train,5,0,1,540847 +pos,POS-C004235,CC(CCC1CCCCC1)NC(=O)c1cccnn1,train,8,0,1,112170 +pos,POS-C004237,CC(CCCN)Nc1ccnc2cc(Cl)ccc12,train,5,0,1,70788 +pos,POS-C004241,CC(CCNC(=O)c1nnc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)o1)N1CCCCCC1,train,5,0,1,360722 +pos,POS-C004242,CC(CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1,train,16,0,1,531159 +pos,POS-C004243,CC(CCc1ccccc1)N1CC(O)=C(c2nc3ccccc3[nH]2)C1=N,train,7,0,1,313566 +pos,POS-C004244,CC(CCc1ccccc1)NC(=O)C(C)Sc1n[nH]c(-c2ccccc2F)n1,train,8,0,1,315375 +pos,POS-C004245,CC(CCc1ccccc1)NC(=O)C1CCCCC1C(=O)O,train,5,0,1,476985 +pos,POS-C004246,CC(CCc1ccccc1)NC(=O)Cc1cc(-c2cccs2)on1,train,8,0,1,534045 +pos,POS-C004247,CC(CCc1ccccc1)NC(=O)N1CCS(=O)(=O)c2ccccc2C1,train,5,0,1,292520 +pos,POS-C004251,CC(CCc1ccccc1)NCC(O)c1ccc(O)c(C(N)=O)c1,train,21,0,1,264079 +pos,POS-C004252,CC(CCc1ccccc1)NCc1ccc2c(c1)n(C)c(=O)n2C,train,5,0,1,294640 +pos,POS-C004253,CC(CCc1ccccn1)(CCc1ccccn1)C(=O)c1ccccc1,train,8,0,1,353376 +pos,POS-C004254,CC(CN(C)C(=O)C1CCCC1(C)C)c1nn[nH]n1,train,5,0,1,508521 +pos,POS-C004255,CC(CN(C)C)CN1c2ccccc2CCc2ccccc21,train,16,0,2,296402 +pos,POS-C004256,CC(CN(C)C)CN1c2ccccc2Sc2ccc(C#N)cc21,train,9,0,1,256792 +pos,POS-C004257,CC(CN(C)C)CN1c2ccccc2Sc2ccccc21,train,16,0,1,225014 +pos,POS-C004258,CC(CN(C)C)NC(=O)c1cccc2[nH]c(-c3ccncc3)nc12,train,8,0,1,221974 +pos,POS-C004260,CC(CN(C)Cc1ccccc1)OC(=O)c1ccc(F)cc1,train,8,0,1,530202 +pos,POS-C004261,CC(CN(C)Cc1nnc2c(=O)n(C)ccn12)c1ccccc1,train,8,0,1,184233 +pos,POS-C004262,CC(CN)C(=O)Nc1cccc(Cn2cncn2)c1,train,5,0,1,47342 +pos,POS-C004264,CC(CN1CCC(Cc2ccccc2)CC1)C(O)c1ccc(O)cc1,train,16,0,1,491033 +pos,POS-C004270,CC(CN1CCCC1=O)NC(=O)c1c(F)ccc(O)c1F,train,5,0,1,65665 +pos,POS-C004271,CC(CN1CCCC1=O)NC(=O)c1ccc(OC(F)(F)F)cc1,train,8,0,1,513638 +pos,POS-C004274,CC(CN1CCN(C)CC1)NC(=O)NCc1cccc(C(F)(F)F)c1,train,8,0,1,194104 +pos,POS-C004276,CC(CN1CCN(CC(c2ccc(F)cc2)N2CCCC2)CC1)C(=O)c1ccccc1,train,8,0,1,388683 +pos,POS-C004277,CC(CN1CCN(Cc2ccccc2)CC1)OC(=O)c1ccco1,train,8,0,1,264224 +pos,POS-C004278,CC(CN1CCOCC1)NC(=O)N1CCCC1Cc1ccc(F)cc1,train,8,0,1,271058 +pos,POS-C004279,CC(CN1CCOCC1)Nc1ncnc2sccc12,train,8,0,1,49497 +pos,POS-C004281,CC(CNC(=O)C1CCCc2sccc21)c1nncn1C,train,5,0,1,106954 +pos,POS-C004282,CC(CNC(=O)N1CCC(NC(=O)C2CC2)CC1)c1nc(-c2ccccc2)no1,train,8,0,1,543628 +pos,POS-C004283,CC(CNC(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1)N1CCOCC1,train,8,0,1,300411 +pos,POS-C004284,CC(CNC(=O)N1CCC2(CCO2)CC1)c1nccs1,train,8,0,1,511283 +pos,POS-C004285,CC(CNC(=O)N1CCCC1)N1CCc2sccc2C1,train,8,0,1,112760 +pos,POS-C004287,CC(CNC(=O)Nc1ccc2[nH]ncc2c1)c1ccccc1,train,8,0,1,171903 +pos,POS-C004288,CC(CNC(=O)c1cc2sc(Cl)cc2n1C)c1ccccc1,train,8,0,1,166329 +pos,POS-C004290,CC(CNC(=O)c1ccc2c(c1)C(=O)NCCO2)c1ccccc1,train,5,0,1,252562 +pos,POS-C004291,CC(CNC(=O)c1ccc2c(c1)NC(=O)CCN2C)N1CCCCC1=O,train,8,0,1,269250 +pos,POS-C004292,CC(CNC(=O)c1ccc2cc[nH]c2n1)N1CCN(C)CC1,train,8,0,1,151293 +pos,POS-C004293,CC(CNC(=O)c1cccc(Br)c1)n1cncn1,train,5,0,1,24886 +pos,POS-C004294,CC(CNC(=O)c1cccc(C2CCOC2)c1)C(=O)O,train,5,0,1,104826 +pos,POS-C004295,CC(CNC(=O)c1cccc(S(=O)(=O)N(C)C)c1)C(=O)O,train,5,0,1,49094 +pos,POS-C004297,CC(CNC(=O)c1cccnc1)NC(=O)c1cccnc1,train,5,0,1,94037 +pos,POS-C004298,CC(CNC(=O)c1cnc2c(c1)nnn2C)N1CCc2ccccc2C1,train,8,0,1,260642 +pos,POS-C004299,CC(CNC(=O)c1cocn1)CN1CCCCC1,train,8,0,1,51864 +pos,POS-C004300,CC(CNC(=O)c1ncc2n1CCCC2)N1CCCC1,train,8,0,1,113706 +pos,POS-C004301,CC(CNC(Cc1c[nH]c2ccccc12)C(=O)O)c1ccccc1,train,8,0,1,287009 +pos,POS-C004305,CC(CNCc1ccc(Cl)c(Cl)c1)Oc1ccccn1,train,8,0,1,513250 +pos,POS-C004307,CC(CNS(=O)(=O)c1ccc(Cl)cc1)n1cncn1,train,5,0,1,14118 +pos,POS-C004309,CC(CO)CNC(=O)Nc1nnc(SC(F)(F)F)s1,train,5,0,1,435271 +pos,POS-C004310,CC(CO)NC(=O)Nc1cnc(-c2cccc(C(F)(F)F)c2)cn1,train,5,0,1,89963 +pos,POS-C004312,CC(COc1ccc(F)cc1F)NC(=O)N1CCC2(CCO2)CC1,train,8,0,1,186076 +pos,POS-C004314,CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1,train,13,0,1,531172 +pos,POS-C004315,CC(COc1ccccc1Cc1ccccc1)N1CCCCC1,train,8,0,1,323583 +pos,POS-C004316,CC(COc1ccncc1)(COc1ccncc1)COc1ccncc1,train,13,0,1,482769 +pos,POS-C004319,CC(CS(C)(=O)=O)N(C)c1nc2c(F)cccc2o1,train,8,0,1,27560 +pos,POS-C004320,CC(Cc1cc2ccccc2o1)NC(=O)CCc1cccc(Cl)c1,train,8,0,1,281596 +pos,POS-C004321,CC(Cc1cc2ccccc2o1)NC(=O)CSCc1ccccc1,train,8,0,1,285644 +pos,POS-C004322,CC(Cc1cc2ccccc2o1)NC(=O)NCc1cccs1,train,5,0,1,523760 +pos,POS-C004323,CC(Cc1cc2ccccc2o1)NC(=O)c1ccc2c(c1)OCO2,train,8,0,1,244436 +pos,POS-C004326,CC(Cc1ccc(O)cc1)NCC(O)c1cc(O)cc(O)c1,train,16,0,1,185652 +pos,POS-C004327,CC(Cc1ccc2c(c1)CCO2)NC(=O)NCc1cccs1,train,5,0,1,524586 +pos,POS-C004328,CC(Cc1ccc2c(c1)CCO2)NC(=O)c1ccc2c(c1)OCO2,train,5,0,1,250973 +pos,POS-C004330,CC(Cc1cccc(Cl)c1)C(=O)N1CCCN(C(N)=O)CC1,train,5,0,1,147704 +pos,POS-C004332,CC(Cc1ccccc1)NC(=O)CN1C(=O)c2ccccc2S1(=O)=O,train,8,0,1,529158 +pos,POS-C004333,CC(Cc1ccccc1)NC(c1ccccc1)c1ccccc1,train,5,0,1,335770 +pos,POS-C004334,CC(Cc1ccccc1Cl)C(=O)NC(C)(C)c1nn[nH]n1,train,5,0,1,454707 +pos,POS-C004335,CC(Cc1ccccc1F)NC(=O)N[C@H]1Cc2ccccc2[C@@H]1O,train,5,0,1,255266 +pos,POS-C004336,CC(Cc1ccccc1F)NC(=O)c1cc2c(cn1)OCCC2,train,8,0,1,213072 +pos,POS-C004337,CC(Cc1ccco1)N1CC(=O)C(c2nc(-c3ccccc3)cs2)=C1N,train,8,0,1,280177 +pos,POS-C004338,CC(Cc1ccco1)N1CC(O)=C(c2nc3ccccc3[nH]2)C1=N,train,8,0,1,473127 +pos,POS-C004339,CC(Cc1cccs1)NC(=O)c1cc(-c2ccccc2)on1,train,5,0,1,164622 +pos,POS-C004340,CC(Cc1ccnn1C)C(=O)O,train,8,0,1,558601 +pos,POS-C004341,CC(Cc1ccoc1)NC(=O)c1cccc(Br)c1,train,5,0,1,60166 +pos,POS-C004342,CC(Cc1ccoc1)NS(=O)(=O)c1cccc2cccnc12,train,8,0,1,127435 +pos,POS-C004343,CC(Cc1ccsc1)NC(=O)NCc1cn(C2CC2)c(=O)[nH]c1=O,train,5,0,1,143895 +pos,POS-C004344,CC(Cc1cnc2ccccc2n1)C(=O)O,train,8,0,1,24159 +pos,POS-C004346,CC(Cc1cnn(C)c1)C(=O)O,train,8,0,1,558515 +pos,POS-C004347,CC(Cc1csc2ccccc12)NC(=O)C(C)Oc1ccccc1,train,8,0,1,285636 +pos,POS-C004348,CC(Cc1csc2ccccc12)NC(=O)CSC1CCCC1,train,13,0,1,230030 +pos,POS-C004349,CC(Cc1csc2ccccc12)NC(=O)c1cccc(N(C)C)c1,train,8,0,1,287395 +pos,POS-C004350,CC(Cc1csc2ccccc12)Nc1ncnc2c1ncn2C,train,8,0,1,169315 +pos,POS-C004352,CC(Cc1nc(-c2ccccc2)no1)NC(=O)c1n[nH]c2c1CCC2,train,8,0,1,214940 +pos,POS-C004354,CC(Cc1noc(-c2cnc3n2CCCC3)n1)c1ccccc1,train,8,0,1,218292 +pos,POS-C004355,CC(Cn1cc(Cl)cn1)C(=O)O,train,5,0,1,434153 +pos,POS-C004356,CC(Cn1cccn1)(NC(=O)C1CC=CC1)C(N)=O,train,5,0,1,49238 +pos,POS-C004357,CC(Cn1cccn1)(NC(=O)c1cscc1Cl)C(N)=O,train,5,0,1,25106 +pos,POS-C004358,CC(Cn1cnc2ccc(Br)cc2c1=O)C(=O)O,train,5,0,1,449005 +pos,POS-C004360,CC(Cn1cncn1)C(=O)Nc1ccc(Br)cc1,train,10,0,1,24814 +pos,POS-C004361,CC(Cn1nc(-c2cccs2)ccc1=O)C(=O)NCC(F)(F)F,train,8,0,1,60989 +pos,POS-C004362,CC(Cn1ncc2ccccc21)C(=O)Nc1ccc(F)cc1,train,8,0,1,522583 +pos,POS-C004363,CC(Cn1ncc2ccccc21)C(=O)O,train,8,0,1,13020 +pos,POS-C004365,CC(F)(F)C1(C(=O)N2CC3CCCC3(N)C2)CC1,train,8,0,1,50911 +pos,POS-C004366,CC(F)(F)C1(C(=O)Nc2cccc(CC(=O)O)c2)CC1,train,5,0,1,63377 +pos,POS-C004369,CC(N)(C(=O)O)c1cc(F)ccc1F,train,5,0,1,446088 +pos,POS-C004370,CC(N)(C(=O)O)c1ccc(C(=O)O)cc1,train,5,0,1,2230 +pos,POS-C004373,CC(N)(C(=O)O)c1cccc(F)c1,train,8,0,1,439414 +pos,POS-C004374,CC(N)(C(=O)O)c1ccccc1Cl,train,5,0,1,439334 +pos,POS-C004375,CC(N)(C(=O)O)c1ccccc1F,train,5,0,1,439427 +pos,POS-C004376,CC(N)=NCCCC[C@H](N)C(=O)O,train,5,0,1,558689 +pos,POS-C004377,CC(N)=NCCC[C@H](N)C(=O)O,train,5,0,1,432014 +pos,POS-C004378,CC(N)=NCCSCC[C@H](N)C(=O)O,train,8,0,1,436461 +pos,POS-C004379,CC(N)=NCc1cccc(CN)c1,train,5,0,1,4885 +pos,POS-C004380,CC(N)C(O)CCCCCCCCCCCCCCCCC(O)C(C)OC1OC(CO)C(O)C(O)C1O,train,16,0,1,497666 +pos,POS-C004381,CC(N)C12CC3CC(CC(C3)C1)C2,train,16,0,1,32958 +pos,POS-C004382,CC(N)C1CCCN(c2ccc(-c3ccc(Cl)s3)nn2)C1,train,8,0,1,102129 +pos,POS-C004386,CC(N)CC(=O)Nc1ccc2c(c1)CCN2C(=O)c1cccnc1,train,5,0,1,218545 +pos,POS-C004389,CC(N)c1cn(Cc2csc(C(C)(C)C)n2)nn1,train,5,0,1,32277 +pos,POS-C004390,CC(N=C(NC#N)Nc1ccncc1)C(C)(C)C,train,24,0,1,50482 +pos,POS-C004391,CC(NC(=O)C(C)(C)C)c1nc(-c2ccncc2)no1,train,8,0,1,72067 +pos,POS-C004392,CC(NC(=O)C(C)(C)Oc1ccc(Cl)cc1)c1ccncc1,train,8,0,1,174028 +pos,POS-C004394,CC(NC(=O)C(C)N1C(=O)C2C3C=CC(C3)C2C1=O)c1ccccc1,train,8,0,1,483293 +pos,POS-C004395,CC(NC(=O)C(Cc1ccccc1)Cc1ccccc1)c1ccc2c(c1)CC(=O)N2,train,5,0,1,550961 +pos,POS-C004398,CC(NC(=O)C(N)CC1CCCCC1)c1ccc(F)c(F)c1,train,5,0,1,192192 +pos,POS-C004400,CC(NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCCF,train,5,0,1,255249 +pos,POS-C004401,CC(NC(=O)C1(C(=O)O)CCOCC1)c1cccc(NS(C)(=O)=O)c1,train,5,0,1,464139 +pos,POS-C004402,CC(NC(=O)C1(C)CCC(=O)NC1)c1ccc(-c2cccnc2)cc1,train,8,0,1,289410 +pos,POS-C004403,CC(NC(=O)C1(O)CC1)c1ccc(-n2ccnc2)cc1,train,8,0,1,96147 +pos,POS-C004405,CC(NC(=O)C1(c2ccc(F)cc2F)CCCC1)c1ncn[nH]1,train,8,0,1,133776 +pos,POS-C004406,CC(NC(=O)C1(c2cccc(Br)c2)CC1)c1ncn[nH]1,train,8,0,1,62709 +pos,POS-C004407,CC(NC(=O)C1(c2ccccc2)CCCC1)C1COc2ccccc2O1,train,8,0,1,340346 +pos,POS-C004408,CC(NC(=O)C1(c2ccccc2)CCOCC1)c1ccccc1,train,8,0,1,290992 +pos,POS-C004409,CC(NC(=O)C1=CCN(Cc2ccccc2)CC1)c1ccccc1,train,8,0,1,317363 +pos,POS-C004410,CC(NC(=O)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1)C1CCC1,train,8,0,1,264357 +pos,POS-C004411,CC(NC(=O)C1CCC1)C(=O)N1CCOCC1Cc1c[nH]c2ccccc12,train,8,0,1,322988 +pos,POS-C004412,CC(NC(=O)C1CCC1)C(=O)O,train,5,0,1,501708 +pos,POS-C004413,CC(NC(=O)C1CCCC1)C(=O)N1CCN(CC(F)(F)F)CC1,train,8,0,1,113433 +pos,POS-C004414,CC(NC(=O)C1CCCC1)C(=O)O,train,8,0,1,443017 +pos,POS-C004415,CC(NC(=O)C1CCCC1CN)c1cccc2ccccc12,train,8,0,1,480613 +pos,POS-C004417,CC(NC(=O)C1CCCN1C(=O)Cc1ccccc1)c1cccc(O)c1,train,8,0,1,487711 +pos,POS-C004418,CC(NC(=O)C1CCN(C(=O)N(C)C)CC1)c1ncc(C(=O)O)s1,train,5,0,1,111262 +pos,POS-C004421,CC(NC(=O)C1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1)C(=O)N1CCCc2ccccc21,train,8,0,1,379066 +pos,POS-C004422,CC(NC(=O)C1CCN(c2ccc(C#N)cn2)CC1)c1ccc(Cl)c(F)c1,train,5,0,1,281297 +pos,POS-C004423,CC(NC(=O)C1CCN(c2cncnc2N2CCN(C)CC2)CC1)c1ccccc1,train,8,0,1,360226 +pos,POS-C004426,CC(NC(=O)C1CCc2ccccc2C1)C(C)C(=O)O,train,5,0,1,147154 +pos,POS-C004427,CC(NC(=O)C1Cc2ccccc2CN1C(=O)OC(C)(C)C)C(=O)Nc1ccc2c(c1)OCCO2,train,5,0,1,387960 +pos,POS-C004428,CC(NC(=O)C1Oc2ccccc2OC1C)c1ncn[nH]1,train,5,0,1,67242 +pos,POS-C004430,CC(NC(=O)C1c2ccccc2Oc2ccccc21)c1ccccc1,train,8,0,1,330843 +pos,POS-C004431,CC(NC(=O)CC(=O)O)C(=O)Nc1ccccc1C(N)=O,train,5,0,1,43737 +pos,POS-C004432,CC(NC(=O)CC(=O)O)c1nc(=O)c2ccccc2[nH]1,train,5,0,1,40549 +pos,POS-C004433,CC(NC(=O)CC(C)(C)C)C(=O)N1CCN(c2ccccn2)CC1,train,8,0,1,532097 +pos,POS-C004434,CC(NC(=O)CC1(O)CCCCC1)C1CCOCC1,train,5,0,1,515367 +pos,POS-C004435,CC(NC(=O)CC1C=CCC1)c1nc2ccccc2n1C(F)F,train,8,0,1,468488 +pos,POS-C004436,CC(NC(=O)CC1CC2CCC(C1)N2)c1ccc(-c2ccncc2)cc1,train,5,0,1,341983 +pos,POS-C004439,CC(NC(=O)CCCC(=O)NC(C)c1ccccc1)c1ccccc1,train,8,0,1,488059 +pos,POS-C004440,CC(NC(=O)CCCCC(N)=O)c1ccccc1NS(=O)(=O)c1cccs1,train,5,0,1,228709 +pos,POS-C004442,CC(NC(=O)CCc1ccccc1)c1ccc2c(c1)CCCC2,train,8,0,1,320916 +pos,POS-C004443,CC(NC(=O)CCc1ccccc1)c1ccc2ccccc2c1,train,5,0,1,541938 +pos,POS-C004444,CC(NC(=O)CCc1nc2ccccc2[nH]1)C(=O)O,train,8,0,1,43549 +pos,POS-C004445,CC(NC(=O)CCn1cnc2c(N)ncnc21)c1ccccc1,train,8,0,1,518271 +pos,POS-C004446,CC(NC(=O)CN(C1CCCCC1)S(C)(=O)=O)c1ccccc1,train,8,0,1,471547 +pos,POS-C004447,CC(NC(=O)CN1CCC(Cc2cccc(F)c2)CC1)C(=O)N(C)C,train,8,0,1,271050 +pos,POS-C004448,CC(NC(=O)CNC(C)(C(N)=O)c1ccccc1)C(=O)N(C)C,train,8,0,1,464730 +pos,POS-C004449,CC(NC(=O)COc1ccc(Cl)cc1)c1ccc2c(c1)CCCC2,train,5,0,1,286235 +pos,POS-C004450,CC(NC(=O)COc1cccc2ccccc12)c1ccccc1,train,8,0,1,482280 +pos,POS-C004453,CC(NC(=O)CSc1nnc(CC(=O)Nc2ccc(Cl)c(Cl)c2)n1C)c1ccccc1,train,8,0,1,310013 +pos,POS-C004454,CC(NC(=O)Cc1c(F)cccc1Cl)C(=O)N1CCN(c2ccccn2)CC1,train,8,0,1,286014 +pos,POS-C004455,CC(NC(=O)Cc1ccc(-c2ccccc2)cc1)c1ccccc1,train,8,0,1,545034 +pos,POS-C004457,CC(NC(=O)Cc1nnc(-c2cnccn2)o1)c1ccc(F)cc1,train,5,0,1,120857 +pos,POS-C004459,CC(NC(=O)Cn1cnc(-c2ccccc2)cc1=O)c1ccccc1,train,8,0,1,280115 +pos,POS-C004460,CC(NC(=O)Cn1nc(C(=O)N2CCN(C)CC2)cc1-c1cccs1)c1ccccc1,train,8,0,1,357162 +pos,POS-C004461,CC(NC(=O)Cn1nc(C(F)(F)F)cc1C1CC1)c1ccccc1,train,5,0,1,170773 +pos,POS-C004462,CC(NC(=O)Cn1nnc(-c2ccccc2)n1)c1ccccc1,train,5,0,1,523242 +pos,POS-C004463,CC(NC(=O)N(C)CC1CCOCC1)c1nc(C(C)(C)C)cs1,train,8,0,1,197431 +pos,POS-C004464,CC(NC(=O)N1CC(c2ccccc2)C2COCCC21)c1ccc(NC(=O)NC2CC2)cc1,train,8,0,1,551499 +pos,POS-C004465,CC(NC(=O)N1CCC(c2ccc(O)cc2)CC1)c1cccc(OC(F)F)c1,train,8,0,1,317009 +pos,POS-C004467,CC(NC(=O)N1CCC2Cc3ncccc3C21)c1ccccc1,train,16,0,2,255575 +pos,POS-C004469,CC(NC(=O)N1CCCC1C(=O)NC1CC1)C1CCCCC1,train,5,0,1,197413 +pos,POS-C004470,CC(NC(=O)N1CCCC1Cc1ccccc1)C(=O)N(C)C,train,5,0,1,194275 +pos,POS-C004471,CC(NC(=O)N1CCCC1c1ccccc1)C(=O)N1CCCCC1C,train,8,0,1,300096 +pos,POS-C004472,CC(NC(=O)N1CCOC2(CCS(=O)(=O)C2)C1)c1nc2ccccc2[nH]1,train,8,0,1,188834 +pos,POS-C004473,CC(NC(=O)N1CCOCC1)c1nc(-c2ccccc2)cs1,train,8,0,1,137910 +pos,POS-C004475,CC(NC(=O)N1C[C@@H](C)O[C@@H](C)C1)c1ncc(-c2ccccc2)o1,train,8,0,1,228107 +pos,POS-C004476,CC(NC(=O)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)c1c(F)cncc1F,train,8,0,1,251613 +pos,POS-C004478,CC(NC(=O)N1Cc2cccnc2N2CCC[C@H]2C1)C1CC1,train,8,0,1,193158 +pos,POS-C004479,CC(NC(=O)NC(CO)CC(O)C(C)(C)C)c1ccc(-c2ccncc2)cc1,train,8,0,1,345744 +pos,POS-C004480,CC(NC(=O)NC(c1nccn1C)c1nccn1C)[C@@H]1C[C@H](C(=O)O)C1(C)C,train,5,0,1,271537 +pos,POS-C004482,CC(NC(=O)NC1CC(C)(C)NC(C)(C)C1)c1nnc2ccccn12,train,5,0,1,237084 +pos,POS-C004483,CC(NC(=O)NC1CCCN(Cc2ccccc2)C1=O)c1ccccn1,train,8,0,1,293090 +pos,POS-C004484,CC(NC(=O)NCC1CCN(Cc2cccs2)CC1)C(=O)N(C)C,train,8,0,1,197250 +pos,POS-C004485,CC(NC(=O)NCCc1cccc(Cl)c1)C(=O)NC(C)(C)C,train,5,0,1,152282 +pos,POS-C004486,CC(NC(=O)NCc1nc(C(C)(C)C)co1)c1cccc(F)c1F,train,8,0,1,182383 +pos,POS-C004487,CC(NC(=O)Nc1cc(C2CCCOC2)nn1C)c1cccs1,train,8,0,1,149212 +pos,POS-C004489,CC(NC(=O)Nc1ccn(C(C)C)n1)C1CCCCO1,train,8,0,1,79285 +pos,POS-C004490,CC(NC(=O)Nc1csnc1-c1ccccc1)C(=O)NCC(F)(F)F,train,5,0,1,456967 +pos,POS-C004491,CC(NC(=O)Nc1nnc(C2CCCO2)s1)c1cccc(C(F)(F)F)c1,train,5,0,1,130459 +pos,POS-C004492,CC(NC(=O)OC(C)(C)C)C(=O)NCc1nnc2ccc(N3CCCC3)nn12,train,8,0,1,236378 +pos,POS-C004493,CC(NC(=O)OC(C)(C)C)C1CCC(C(=O)Nc2ccncc2)CC1,train,5,0,1,271958 +pos,POS-C004494,CC(NC(=O)OCc1ccccc1)C(=O)NCC(=O)c1ccccc1,train,5,0,1,253097 +pos,POS-C004495,CC(NC(=O)[C@@H](N)Cc1cn(Cc2ccccc2)cn1)C1CCOCC1,train,8,0,1,299208 +pos,POS-C004496,CC(NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)CF,train,5,0,1,487269 +pos,POS-C004497,CC(NC(=O)[C@H]1CCCC(=O)N1)c1nc(C(C)(C)C)cs1,train,8,0,1,514971 +pos,POS-C004498,CC(NC(=O)c1cc(-c2ccc(Cl)cc2)cn1C)c1cccnc1,train,5,0,1,244860 +pos,POS-C004499,CC(NC(=O)c1cc(C2CC2)on1)c1nc2ccccc2[nH]1,train,8,0,1,127916 +pos,POS-C004500,CC(NC(=O)c1cc(N2CCOCC2)ncn1)c1ccccc1,train,8,0,1,181069 +pos,POS-C004501,CC(NC(=O)c1cc2cc(Cl)ccc2[nH]1)c1cccc(N2CCOC2=O)c1,train,5,0,1,537565 +pos,POS-C004504,CC(NC(=O)c1ccc(-c2cccs2)nc1)c1ccccc1,train,8,0,1,527913 +pos,POS-C004505,CC(NC(=O)c1ccc(-c2ccn[nH]2)s1)C1(N2CCOCC2)CCCC1,train,8,0,1,536196 +pos,POS-C004507,CC(NC(=O)c1ccc(-n2cccn2)nc1)c1ccc(Cl)cc1,train,5,0,1,161409 +pos,POS-C004508,CC(NC(=O)c1ccc(Br)cc1)c1ccc2c(c1)CCCC2,train,5,0,1,251244 +pos,POS-C004509,CC(NC(=O)c1ccc(Cl)cc1)C(=O)N1CCCC1,train,5,0,1,68060 +pos,POS-C004511,CC(NC(=O)c1ccc(F)cc1)c1ccc2c(c1)CCN2C(=O)C1CCOCC1,train,5,0,1,354604 +pos,POS-C004512,CC(NC(=O)c1ccc(N2CCNC2=O)cc1)C(=O)N(C)C,train,5,0,1,106645 +pos,POS-C004513,CC(NC(=O)c1ccc(NC(=O)C2CC2)cc1)c1ccccc1,train,8,0,1,252417 +pos,POS-C004514,CC(NC(=O)c1ccc(Nc2ncccn2)cc1)C(O)c1ccccc1,train,8,0,1,283057 +pos,POS-C004515,CC(NC(=O)c1ccc(OC2CCOCC2)nc1)c1ccccc1,train,8,0,1,259190 +pos,POS-C004516,CC(NC(=O)c1ccc(Oc2nccnc2N2CCSCC2)cc1)c1ccc(F)cc1,train,8,0,1,352168 +pos,POS-C004517,CC(NC(=O)c1ccc2cn[nH]c2c1)C(=O)N1CCCC1,train,5,0,1,100114 +pos,POS-C004518,CC(NC(=O)c1ccc2cncn2c1)c1cccc(OC(F)F)c1,train,5,0,1,161613 +pos,POS-C004519,CC(NC(=O)c1cccc(CC#N)c1)c1ccccc1NS(C)(=O)=O,train,5,0,1,529597 +pos,POS-C004520,CC(NC(=O)c1cccc2c1CCN2C(=O)Nc1ccccc1)c1cccnc1,train,8,0,1,351155 +pos,POS-C004521,CC(NC(=O)c1ccccc1)C(=O)N1CCCC1c1nc(-c2cccc(Cl)c2)no1,train,5,0,1,332464 +pos,POS-C004523,CC(NC(=O)c1ccccc1)c1nc(-c2ccc3c(c2)nnn3C)no1,train,5,0,1,205105 +pos,POS-C004524,CC(NC(=O)c1ccccc1C(=O)O)c1ccc(-n2ccnc2)cc1,train,8,0,1,243743 +pos,POS-C004525,CC(NC(=O)c1ccccc1N1CCCC1=O)c1nncn1C,train,8,0,1,139935 +pos,POS-C004526,CC(NC(=O)c1ccccc1NC(=O)c1cccnc1)c1ccccc1,train,8,0,1,307052 +pos,POS-C004527,CC(NC(=O)c1cccnc1)c1nc2ccccc2[nH]1,train,8,0,1,88197 +pos,POS-C004529,CC(NC(=O)c1cccs1)c1cc2c(cc1Br)OCCCO2,train,5,0,1,462068 +pos,POS-C004530,CC(NC(=O)c1cccs1)c1ccc(Br)cc1,train,5,0,1,37793 +pos,POS-C004531,CC(NC(=O)c1ccoc1)C(=O)N1CCN(CC(F)(F)F)CC1,train,8,0,1,71147 +pos,POS-C004532,CC(NC(=O)c1ccoc1)C(=O)NCC1(N2CCOCC2)CCCCC1,train,8,0,1,271984 +pos,POS-C004533,CC(NC(=O)c1ccoc1C1CC1)C(=O)N(C)C,train,5,0,1,48845 +pos,POS-C004534,CC(NC(=O)c1ccsc1)C(=O)Nc1nc2ccccc2[nH]1,train,5,0,1,88283 +pos,POS-C004536,CC(NC(=O)c1cn(CC(=O)O)nn1)C1CCC(F)(F)CC1,train,5,0,1,48513 +pos,POS-C004539,CC(NC(=O)c1cn[nH]c1-c1cccc(Cl)c1)c1ccc[nH]1,train,5,0,1,122659 +pos,POS-C004540,CC(NC(=O)c1cn[nH]c1-c1ccccc1F)c1ccc(NC(=O)c2ccncc2)cc1,train,8,0,1,362294 +pos,POS-C004541,CC(NC(=O)c1cn[nH]c1-c1cccnc1)c1ccc(Cl)cc1,train,8,0,1,161313 +pos,POS-C004542,CC(NC(=O)c1cnc(NC2CC2)s1)C1CCOC1,train,8,0,1,452541 +pos,POS-C004543,CC(NC(=O)c1cnn(-c2ccccc2)n1)c1ccccn1,train,8,0,1,124696 +pos,POS-C004544,CC(NC(=O)c1ncccc1Cl)C1CCCC1,train,8,0,1,46473 +pos,POS-C004546,CC(NC(=S)NNC(=O)c1ccc(Cl)s1)c1ccccc1,train,5,0,1,60519 +pos,POS-C004547,CC(NC(=S)Nc1ccc(F)cc1)c1ccccc1,train,8,0,1,457049 +pos,POS-C004549,CC(NC1CC(=O)N(CCN2CCOCC2)C1)C1(C)CCCO1,train,8,0,1,471729 +pos,POS-C004550,CC(NC1CCCC1)C(=O)O,train,8,0,1,501933 +pos,POS-C004551,CC(NC1CCCC1c1cccc(C(F)(F)F)c1)c1nnnn1C1CC1,train,8,0,1,223710 +pos,POS-C004553,CC(NCC(O)C(C)C)c1ccc2c(c1)OCCO2,train,8,0,1,113204 +pos,POS-C004554,CC(NCC1(c2ccc(Cl)cc2)CCOCC1)c1nnnn1C,train,5,0,1,147791 +pos,POS-C004555,CC(NCC1CCCCC1NS(C)(=O)=O)C1CCCC1,train,8,0,1,115341 +pos,POS-C004559,CC(NCc1ccc(-c2ccc(F)cc2)o1)C(O)c1ccccc1,train,5,0,1,282010 +pos,POS-C004561,CC(NCc1ccc2cn[nH]c2c1)c1ccccc1F,train,8,0,1,126403 +pos,POS-C004562,CC(NCc1nc(=O)c2sccc2[nH]1)c1ccccc1,train,5,0,1,90993 +pos,POS-C004563,CC(NS(=O)(=O)c1cc2c3c(c1)CC(=O)N3CCC2)c1nnc2ccccn12,train,5,0,1,250366 +pos,POS-C004564,CC(NS(=O)(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1)C(=O)NC(C)(C)C,train,5,0,1,106928 +pos,POS-C004565,CC(NS(=O)(=O)c1ccc2c(cnn2C(C)C)c1)C(=O)O,train,5,0,1,47173 +pos,POS-C004566,CC(NS(=O)(=O)c1ccccc1)C(c1cccs1)N1CCN(c2ccccc2)CC1,train,8,0,1,492882 +pos,POS-C004567,CC(NS(=O)(=O)c1cnc2c(cnn2C)c1)c1c(F)cccc1F,train,5,0,1,87317 +pos,POS-C004569,CC(NS(C)(=O)=O)c1nnc2n1-c1ccc(Br)cc1C(c1ccccc1Cl)=NC2,train,8,0,1,242357 +pos,POS-C004571,CC(Nc1ccc(Br)cc1)C(=O)N/N=C/c1c[nH]c2ccccc12,train,8,0,1,528311 +pos,POS-C004572,CC(Nc1ccc(C(N)=O)nn1)C1CCOCC1,train,5,0,1,31569 +pos,POS-C004573,CC(Nc1ccc2c(c1)CCCC(=O)N2)c1ncc(-c2ccc(Cl)cc2)o1,train,5,0,1,307788 +pos,POS-C004574,CC(Nc1cccc(Oc2ccccc2)c1)C1(O)CCOCC1,train,8,0,1,535288 +pos,POS-C004575,CC(Nc1nc(-c2cccnc2)nc2c1CCC2)c1cccc(S(N)(=O)=O)c1,train,8,0,1,285404 +pos,POS-C004576,CC(Nc1nc(N2CCCC2)nc2ccccc12)c1ccccc1,train,7,0,1,287453 +pos,POS-C004577,CC(Nc1nc(N2CCNCC2)nc2ccccc12)c1ccccc1,train,8,0,1,290068 +pos,POS-C004579,CC(Nc1ncnc2ccsc12)C(=O)NC(C)(C)C,train,8,0,1,49489 +pos,POS-C004580,CC(Nc1ncnc2nc[nH]c12)C(=O)NC(C)(C)C,train,7,0,1,31760 +pos,POS-C004582,CC(O)(C(=O)C1CC1(CO)COC1OC(CO)C(O)C(O)C1O)C1C(O)CC2C3CC=C4CC(O)CC(O)C4(C)C3C(O)CC21C,train,5,0,1,413511 +pos,POS-C004583,CC(O)(C(=O)O)c1ccccn1,train,5,0,1,439113 +pos,POS-C004584,CC(O)(CC(=O)N1CCC(Oc2ccccn2)CC1)C1CC1,train,5,0,1,192464 +pos,POS-C004585,CC(O)(CC(=O)NC1CCOC2(CCCCC2)C1)C1CC1,train,5,0,1,197639 +pos,POS-C004586,CC(O)(CC(=O)NCC(=O)O)CC(=O)OC1C(O)CC2(C)C3=C(CCC2C1(C)C)C1(C)CCC(C(CO)CCC(O)C(C)(C)O)C1(C)C(O)C3,train,8,0,1,499384 +pos,POS-C004587,CC(O)(CC(=O)O)CC(=O)OC1[C@H](OC(=O)/C=C/c2ccc(O)c(O)c2)CC(O)(C(=O)O)C[C@H]1OC(=O)/C=C/c1ccc(O)c(O)c1,train,5,0,1,408783 +pos,POS-C004589,CC(O)(CCc1ccccc1)C(=O)NC1CCCOc2ccccc21,train,8,0,1,320937 +pos,POS-C004591,CC(O)(CCc1ccccc1)CNC(=O)CN1C(=O)CCC1=O,train,5,0,1,187214 +pos,POS-C004592,CC(O)(CCc1ccccc1)CNC(=O)Nc1ccc2c(c1)OCO2,train,8,0,1,259323 +pos,POS-C004595,CC(O)(CCc1ccccc1)CNC(=O)c1cccc2ccccc12,train,5,0,1,336921 +pos,POS-C004596,CC(O)(CN1C(=O)C(C)(C)c2ccccc21)C(=O)O,train,5,0,1,70361 +pos,POS-C004597,CC(O)(CN1C[C@H](O)C[C@H]1CO)c1ccc(Br)cc1F,train,4,0,1,454824 +pos,POS-C004598,CC(O)(CN1Cc2ccccc2C1=O)C(=O)O,train,8,0,1,449661 +pos,POS-C004599,CC(O)(CNC(=O)C1(c2cccs2)CCCC1)Cc1ccsc1,train,5,0,1,229746 +pos,POS-C004600,CC(O)(CNC(=O)C1CCCN(C(=O)Cc2ccccc2)C1)c1ccc(F)cc1,train,5,0,1,356708 +pos,POS-C004602,CC(O)(CNC(=O)CCCc1ccccc1)Cc1ccco1,train,5,0,1,531350 +pos,POS-C004603,CC(O)(CNC(=O)COc1ccccc1F)Cc1ccsc1,train,5,0,1,134370 +pos,POS-C004604,CC(O)(CNC(=O)Cc1c(F)cccc1Cl)Cc1ccsc1,train,5,0,1,129478 +pos,POS-C004606,CC(O)(CNC(=O)NC1CCOCC1)c1ccc2c(c1)OCO2,train,5,0,1,148731 +pos,POS-C004607,CC(O)(CNC(=O)NCCCc1ccccc1)Cc1ccsc1,train,8,0,1,531450 +pos,POS-C004608,CC(O)(CNC(=O)NCc1ccc(Cl)cc1)Cc1ccsc1,train,5,0,1,136768 +pos,POS-C004611,CC(O)(CNC(=O)c1cc2ccccc2o1)Cc1ccsc1,train,5,0,1,169563 +pos,POS-C004612,CC(O)(CNC(=O)c1ccc(-n2ccnc2)nc1)C(=O)O,train,8,0,1,42456 +pos,POS-C004613,CC(O)(CNC(=O)c1ccc2c(c1)OCO2)C(=O)O,train,5,0,1,26074 +pos,POS-C004615,CC(O)(CNC(=O)c1csc2cncn12)C(F)(F)F,train,8,0,1,85 +pos,POS-C004616,CC(O)(CNCc1cnc(C2CCCO2)s1)c1ccc(F)cc1,train,8,0,1,525412 +pos,POS-C004617,CC(O)(CNc1nc2cnccc2s1)c1cc2ccccc2s1,train,8,0,1,162617 +pos,POS-C004618,CC(O)(CNc1ncnc2cnccc12)Cc1ccsc1,train,8,0,1,457890 +pos,POS-C004621,CC(O)(Cn1cc(C(F)(F)F)ccc1=O)C(=O)O,train,8,0,1,502655 +pos,POS-C004622,CC(O)(Cn1ccc2sccc2c1=O)C(=O)O,train,8,0,1,12329 +pos,POS-C004623,CC(O)(Cn1ccccc1=O)C(=O)O,train,8,0,1,440708 +pos,POS-C004625,CC(O)(c1ccccc1)C(Cc1ccc(Cl)cc1)n1cncn1,train,8,0,1,528953 +pos,POS-C004626,CC(O)C(=O)N/N=C/c1cc2c(cc1Br)OCO2,train,5,0,1,447703 +pos,POS-C004629,CC(O)C(=O)N1CCN(C(C)(CO)c2ccc(Br)cc2)CC1,train,5,0,1,520880 +pos,POS-C004630,CC(O)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C)C(=O)NC(C(=O)O)C(C)C)C(C)C)C(C)C)C(C)C,train,8,0,1,390122 +pos,POS-C004632,CC(O)C(=O)NC(C)(CO)Cn1cnc2ccccc21,train,8,0,1,73639 +pos,POS-C004633,CC(O)C(C)(C)NC(=O)Cc1cn2ccccc2n1,train,8,0,1,73397 +pos,POS-C004634,CC(O)C(C)CCCCCC1C=CC(=O)O1,train,5,0,1,452896 +pos,POS-C004635,CC(O)C(CCCCCCCCCCCCCCCCC(=O)O)OC1OC(CO)C(O)C(O)C1O,train,7,0,1,496582 +pos,POS-C004636,CC(O)C(CCCCCCCCCCCCCCCCC(O)C(C)NCC(=O)O)OC1OC(CO)C(O)C(O)C1O,train,5,0,1,408102 +pos,POS-C004637,CC(O)C(CCCCCCCCCCCCCCCCC(O)C(C)OC1OC(CO)C(O)C(O)C1O)OC1OC(CO)C(O)C(O)C1O,train,8,0,1,414816 +pos,POS-C004638,CC(O)C(N)C(=O)O,train,5,0,1,424889 +pos,POS-C004639,CC(O)C(NC(=O)C1CCCC1)C(=O)NCC(O)c1ccccc1F,train,5,0,1,476738 +pos,POS-C004642,CC(O)C(O)CCCCCCCCCCCCCCCCC(OC1OC(CO)C(O)C(O)C1O)C(C)O,train,8,0,1,401575 +pos,POS-C004643,CC(O)C1CCN(C(=O)NC2CCCN(c3ccccc3F)C2)C1,train,8,0,1,234654 +pos,POS-C004644,CC(O)CC1CCC(C(C)C(=O)O)O1,train,5,0,1,5947 +pos,POS-C004645,CC(O)CC1CCC(C(C)C(=O)OC(C)CC2CCC(C(C)C(=O)O)O2)O1,train,8,0,1,302225 +pos,POS-C004646,CC(O)CC1CCCN1C(=O)C1CCN(c2ccccc2Cl)C1,train,8,0,1,232637 +pos,POS-C004648,CC(O)CC1CCCN1c1nc2cc(Cl)ccn2c1C#N,train,8,0,1,95261 +pos,POS-C004649,CC(O)CCC(O)CC1CCC(=O)O1,train,5,0,1,5962 +pos,POS-C004650,CC(O)CCN(C)C(=O)c1cccc2c1OCCO2,train,8,0,1,74639 +pos,POS-C004652,CC(O)CN(C)c1cc(Oc2ccccc2Br)ncn1,train,4,0,1,65055 +pos,POS-C004653,CC(O)CN(CCN(CC(C)O)CC(C)O)CC(C)O,train,5,0,1,511913 +pos,POS-C004654,CC(O)CN1CCN(C(=O)C(C)(O)c2ccccc2C(F)(F)F)CC1C,train,8,0,1,232754 +pos,POS-C004656,CC(O)CNC(C)c1cccc(S(N)(=O)=O)c1,train,5,0,1,18467 +pos,POS-C004657,CC(O)CNCc1ccc(Cl)c2cccnc12,train,8,0,1,42893 +pos,POS-C004658,CC(O)CNS(=O)(=O)c1c[nH]c2ncccc12,train,5,0,1,3347 +pos,POS-C004660,CC(O)Cn1cnc2c1c(=O)n(C)c(=O)n2C,train,10,0,1,4622 +pos,POS-C004664,CC(O)c1ccc(-c2ccc(CNCCN3CCOCC3)o2)cc1,train,5,0,1,268480 +pos,POS-C004665,CC(O)c1ccc(-c2ccc(CNCc3ccccn3)o2)cc1,train,13,0,1,252202 +pos,POS-C004667,CC(O)c1ccc(C2(CNC(=O)c3ccco3)CCCC2)s1,train,5,0,1,469843 +pos,POS-C004668,CC(O)c1ccc(CNC(=O)N2CCC(c3ccccc3)C2)cc1,train,8,0,1,292227 +pos,POS-C004669,CC(O)c1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1,train,5,0,1,110651 +pos,POS-C004671,CC(O)c1cn(C2CN(C(=O)CCCC3CCCCC3)C2)nn1,train,8,0,1,197184 +pos,POS-C004673,CC(O)c1ncc(C(=O)O)s1,train,5,0,1,430274 +pos,POS-C004674,CC(O)c1nnc(N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)n1C,train,8,0,1,105622 +pos,POS-C004675,CC(OC(=O)C(NC(=O)C(C)OC(=O)C(NC(=O)C(O)C(C)C)C(C)C)C(C)C)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OCC(O)CO)C(C)C)C(C)C)C(C)C,train,5,0,1,419332 +pos,POS-C004676,CC(OC(=O)C1CC(=O)N(c2nc(-c3ccc(Cl)cc3)cs2)C1)C(=O)c1ccccc1,train,8,0,1,348347 +pos,POS-C004677,CC(OC(=O)CCN1C(=O)C2C3C=CC(C4CC34)C2C1=O)C(=O)c1cccc(Cl)c1,train,8,0,1,350567 +pos,POS-C004678,CC(OC(=O)NCC1(CC(=O)O)CCCCC1)OC(=O)C(C)C,train,5,0,1,154806 +pos,POS-C004679,CC(OC(=O)c1ccc(Cc2c(O)c3ccccc3oc2=O)cc1)(C(F)(F)F)C(F)(F)F,train,3,0,1,302614 +pos,POS-C004680,CC(OC(=O)c1ccc2ccccc2n1)C(=O)c1ccccc1,train,8,0,1,532634 +pos,POS-C004683,CC(OCCN1CCCC1)(c1ccc(F)cc1)c1ccc(F)cc1,train,8,0,1,288877 +pos,POS-C004685,CC(Oc1c(Cl)cccc1Cl)C1=NCCN1,train,29,0,1,12428 +pos,POS-C004689,CC(Oc1ccc(C(=O)Nc2c(C(C)C)cccc2C(C)C)cc1)C(=O)NN,train,8,0,1,344320 +pos,POS-C004692,CC(Oc1ccc(Cl)cc1Br)C(=O)Nc1ccccc1C(=O)N1CCN(C)CC1,train,5,0,1,314928 +pos,POS-C004693,CC(Oc1ccc(Cl)cc1Cl)C(=O)N/N=C1/CCCc2ccccc21,train,5,0,1,244648 +pos,POS-C004694,CC(Oc1ccc(Cl)cc1Cl)C(=O)N1CCCCC1,train,8,0,1,68013 +pos,POS-C004696,CC(Oc1ccc(Cl)cc1Cl)C(=O)NC1CCCCCC1,train,5,0,1,144756 +pos,POS-C004697,CC(Oc1ccc(Cl)cc1Cl)C(=O)NCC1CCCO1,train,5,0,1,68039 +pos,POS-C004698,CC(Oc1ccc(Cl)cc1Cl)C(=O)NCCC1=CCCCC1,train,5,0,1,182061 +pos,POS-C004699,CC(Oc1ccc(Cl)cc1Cl)C(=O)NCc1ccncc1,train,8,0,1,86745 +pos,POS-C004700,CC(Oc1ccc(Cl)cc1Cl)C(=O)NN1CCOCC1,train,5,0,1,44829 +pos,POS-C004701,CC(Oc1ccc(Cl)cc1Cl)C(=O)Nc1nnn(C)n1,train,5,0,1,11186 +pos,POS-C004702,CC(Oc1ccc(F)cc1)C(=O)Nc1cc(N2CCOCC2)ncn1,train,8,0,1,175026 +pos,POS-C004703,CC(Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,train,5,0,1,401710 +pos,POS-C004707,CC(Oc1ccc2c(c1)OCO2)C(=O)NCc1cccnc1-c1ccncc1,train,8,0,1,307341 +pos,POS-C004708,CC(Oc1ccc2c3c(c(=O)oc2c1)CCC3)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,train,5,0,1,384188 +pos,POS-C004710,CC(Oc1ccc2ncc(/C=C/C(=O)O)c(C3CC3)c2c1)c1c(Cl)cccc1C1CC1,train,5,0,1,384002 +pos,POS-C004711,CC(Oc1cccc(C(C)(C)C)c1)C(=O)N(C)CCC(=O)O,train,5,0,1,195208 +pos,POS-C004712,CC(Oc1cccc(Cl)c1)C(=O)N1CCn2cnnc2C1,train,5,0,1,63151 +pos,POS-C004714,CC(Oc1cccc(Cl)c1)c1nc(-c2ccc(=O)[nH]c2)no1,train,5,0,1,83255 +pos,POS-C004715,CC(Oc1cccc(Cl)c1)c1nc(-c2ccc3ncn(C)c3c2)no1,train,8,0,1,201555 +pos,POS-C004716,CC(Oc1cccc(F)c1)C(=O)N1CCC(N2CCN(C(C)C)CC2)CC1,train,8,0,1,544038 +pos,POS-C004718,CC(Oc1ccccc1)C(=O)N(Cc1ccoc1)Cc1cccs1,train,8,0,1,250767 +pos,POS-C004719,CC(Oc1ccccc1)C(=O)N1C2CCC1CC(n1cccn1)C2,train,8,0,1,480510 +pos,POS-C004721,CC(Oc1ccccc1)C(=O)N1CC(OCC2CCOC2)C1,train,5,0,1,192014 +pos,POS-C004724,CC(Oc1ccccc1)C(=O)N1CCC(c2ccc3c(c2)OCO3)C1,train,8,0,1,285888 +pos,POS-C004727,CC(Oc1ccccc1)C(=O)N1CCC(c2nnc(C(C)C)o2)CC1,train,8,0,1,267185 +pos,POS-C004728,CC(Oc1ccccc1)C(=O)N1CCCC(c2nnc(C(F)(F)F)o2)C1,train,5,0,1,170820 +pos,POS-C004730,CC(Oc1ccccc1)C(=O)N1CCN(Cc2nnnn2-c2ccc(Cl)cc2)CC1,train,7,0,1,315192 +pos,POS-C004731,CC(Oc1ccccc1)C(=O)N1CCc2c(nc3cc(-c4ccccc4)[nH]n3c2=O)C1,train,5,0,1,548814 +pos,POS-C004732,CC(Oc1ccccc1)C(=O)N1CCc2nc3ccccn3c(=O)c2C1,train,8,0,1,280312 +pos,POS-C004735,CC(Oc1ccccc1)C(=O)NCC1(c2cccs2)CCOCC1,train,8,0,1,535479 +pos,POS-C004736,CC(Oc1ccccc1)C(=O)NCC1(c2ccsc2)CCCC1,train,8,0,1,263337 +pos,POS-C004739,CC(Oc1ccccc1)C(=O)NCCc1ccc(-c2cnn(C)c2)cc1,train,5,0,1,487481 +pos,POS-C004740,CC(Oc1ccccc1)C(=O)NCCn1cc(-c2ccoc2)cn1,train,8,0,1,213884 +pos,POS-C004741,CC(Oc1ccccc1)C(=O)NCCn1ccnc1-c1cnccn1,train,5,0,1,215072 +pos,POS-C004742,CC(Oc1ccccc1)C(=O)NCCn1nc(-c2cccnc2)n(C2CC2)c1=O,train,8,0,1,487598 +pos,POS-C004743,CC(Oc1ccccc1)C(=O)NCc1cc(-c2cccs2)on1,train,8,0,1,466700 +pos,POS-C004744,CC(Oc1ccccc1)C(=O)NCc1cc(-c2ccncc2)nn1C,train,8,0,1,253985 +pos,POS-C004745,CC(Oc1ccccc1)C(=O)NCc1ccc(-c2ccoc2)cc1,train,5,0,1,280957 +pos,POS-C004746,CC(Oc1ccccc1)C(=O)NCc1ccc(-c2ccsc2)o1,train,5,0,1,208237 +pos,POS-C004749,CC(Oc1ccccc1)C(=O)NCc1nccc(N2CCOCC2)n1,train,8,0,1,225966 +pos,POS-C004751,CC(Oc1ccccc1)C(=O)NCc1nnnn1C1CCCCC1,train,8,0,1,191288 +pos,POS-C004753,CC(Oc1ccccc1)C(=O)Nc1ccccc1Oc1ccccc1,train,5,0,1,307655 +pos,POS-C004754,CC(Oc1ccccc1)C(=O)Nc1cnn(CC2CCCO2)c1,train,8,0,1,183212 +pos,POS-C004755,CC(Oc1ccccc1)C(=O)Nc1ncc(Cl)cc1Cl,train,5,0,1,57068 +pos,POS-C004757,CC(Oc1ccccc1)C(=O)Nc1nccnc1C1CC1,train,8,0,1,130826 +pos,POS-C004758,CC(Oc1ccccc1)C(=O)Nc1nnc(CC(C)(C)C)s1,train,8,0,1,520073 +pos,POS-C004759,CC(Oc1ccccc1)c1nn2c(C3CCCCC3)nnc2s1,train,8,0,1,181418 +pos,POS-C004764,CC(Oc1ccccc1Cl)C(=O)Nc1ccc2onc(CN3CCOCC3)c2c1,train,8,0,1,312375 +pos,POS-C004765,CC(Oc1ccccc1F)C(=O)N1CC(Cn2ccnc2)C1,train,13,0,1,134186 +pos,POS-C004767,CC(Oc1ccccc1F)C(=O)NC1CN(c2ccccn2)C1,train,8,0,1,170977 +pos,POS-C004769,CC(Oc1ccccc1F)C(=O)Nc1ccc(-c2nc(-c3ccccc3)no2)cc1,train,8,0,1,348131 +pos,POS-C004770,CC(Oc1cccnc1)C(=O)O,train,8,0,1,439053 +pos,POS-C004772,CC(SC(F)(F)F)C(=O)Nc1ncnn1-c1ncccn1,train,5,0,1,9018 +pos,POS-C004773,CC(Sc1ccc(Cl)cc1)C(=O)NC(C)c1ccccc1,train,5,0,1,170477 +pos,POS-C004775,CC(Sc1nc(=O)cc(-c2ccccc2)[nH]1)c1ccccc1,train,5,0,1,527908 +pos,POS-C004777,CC(Sc1nc2c(cnn2-c2cccc(Cl)c2)c(=O)[nH]1)C(N)=O,train,4,0,1,57477 +pos,POS-C004778,CC(Sc1nc2ccccc2[nH]1)C(=O)N/N=C/c1cc(Br)ccc1O,train,5,0,1,466025 +pos,POS-C004779,CC(Sc1nnc(-c2ccco2)n1CCC(N)=O)C(=O)NC(=O)NC1CC1,train,8,0,1,144436 +pos,POS-C004780,CC(Sc1nnnn1C)C(=O)n1c2ccccc2c2ccccc21,train,5,0,1,162836 +pos,POS-C004782,CC(c1cc2ccccc2s1)N(O)C(N)=O,train,10,0,1,13163 +pos,POS-C004783,CC(c1ccc(-c2cnc3c(-c4ccc(S(N)(=O)=O)c5ccccc45)cnn3c2)cc1)N1CCCC1,train,5,0,1,552920 +pos,POS-C004784,CC(c1ccc(Cl)cc1)N(C)C(=O)C1CCc2n[nH]nc2C1,train,5,0,1,136905 +pos,POS-C004787,CC(c1ccc(F)c(F)c1)n1cc(CNC(N)=O)nn1,train,5,0,1,25206 +pos,POS-C004788,CC(c1ccc(S(C)(=O)=O)cc1)N(C)C(=O)NC1CCC1,train,5,0,1,110348 +pos,POS-C004789,CC(c1cccc(C#N)c1)N(C)C(=O)CCc1[nH]nc2ccccc12,train,8,0,1,282912 +pos,POS-C004790,CC(c1cccc(O)c1)N(C)C(=O)NC1CCCCCC1,train,8,0,1,195541 +pos,POS-C004791,CC(c1cccc(O)c1)N(C)C(=O)c1cn(C(C)(C)C)nn1,train,5,0,1,148952 +pos,POS-C004793,CC(c1ccccc1)C(NC(=O)c1csc(N2CCCCC2)n1)C(N)=O,train,8,0,1,265498 +pos,POS-C004794,CC(c1ccccc1)N1CC(C(=O)O)CC1=O,train,8,0,1,44485 +pos,POS-C004795,CC(c1ccccc1)N1CC(Cn2cc(Br)cn2)C1,train,8,0,1,98026 +pos,POS-C004796,CC(c1ccccc1)N1CCC(COc2cc(C#N)ccn2)CC1,train,8,0,1,289336 +pos,POS-C004798,CC(c1ccccc1)N1CCC(Oc2ncc(F)cn2)CC1,train,8,0,1,179244 +pos,POS-C004801,CC(c1ccccc1)N1CCN(c2cc(N3CCCC3)ncn2)CC1,train,6,0,1,298069 +pos,POS-C004802,CC(c1ccccc1)N1CCN(c2ccc(N(C)C)nn2)CC1,train,9,0,1,233495 +pos,POS-C004803,CC(c1ccccc1)N1CCOC(C(=O)N2CCOCC2)C1,train,8,0,1,192607 +pos,POS-C004804,CC(c1ccccc1)n1ccc(NC(=O)C2(C(=O)O)CC2)n1,train,5,0,1,130956 +pos,POS-C004805,CC(c1ccccc1)n1ccc(NC(=O)c2n[nH]c3c2CCCC3)n1,train,8,0,1,256848 +pos,POS-C004806,CC(c1ccccc1Cl)N1CCN(c2cc3nc[nH]c(=O)c3cc2[N+](=O)[O-])CC1,train,8,0,1,281528 +pos,POS-C004808,CC(c1ccccn1)N(C)C(=O)NCC1CCOCC1,train,8,0,1,112299 +pos,POS-C004809,CC(c1cccnc1)N(C)S(=O)(=O)N1CCCC1,train,8,0,1,32057 +pos,POS-C004811,CC(c1ccncc1)N(C)C(=O)c1ccn(C(C)C)n1,train,8,0,1,514445 +pos,POS-C004812,CC(c1cnccn1)c1nc(C(C)(C)c2ccccc2)no1,train,5,0,1,171919 +pos,POS-C004813,CC(c1nc(-c2ccon2)no1)n1ccc(C(F)(F)F)n1,train,5,0,1,19963 +pos,POS-C004814,CC(c1nc(C(C)(C)C)no1)N1C[C@@H](CN)[C@H](c2ccccc2)C1,train,8,0,1,271393 +pos,POS-C004815,CC(c1nc(C2(c3cccc(C(F)(F)F)c3)CCCCC2)no1)S(C)(=O)=O,train,5,0,1,220381 +pos,POS-C004816,CC(c1nc2ccccc2s1)N1CCN(CCC(=O)O)CC1,train,8,0,1,519902 +pos,POS-C004817,CC(c1ncncc1F)[C@](O)(Cn1cncn1)c1ccc(F)cc1F,train,16,0,2,120562 +pos,POS-C004818,CC(c1nnnn1C1CCCCC1)N1CCOC(c2ccccc2)C1,train,5,0,1,270525 +pos,POS-C004819,CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2[nH]ncc2c1)c1ccc(F)cc1Cl,train,8,0,1,550839 +pos,POS-C004820,CC/C(=C(/c1ccc(O)cc1)c1ccc(OCCNC)cc1)c1ccccc1,train,5,0,1,550458 +pos,POS-C004822,CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1,train,12,0,1,386980 +pos,POS-C004823,CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCNC)cc1)c1ccccc1,train,14,0,1,550451 +pos,POS-C004825,CC/C(=C(\c1ccccc1)c1ccc(OCCNC)cc1)c1ccccc1,train,8,0,1,378505 +pos,POS-C004826,CC/C(=N/NC(=O)C1CC1c1ccccc1)c1cccc(Cl)c1,train,8,0,1,248168 +pos,POS-C004827,CC/C(=N/NC(=O)CCn1nnc2ccccc21)c1ccccc1,train,5,0,1,214863 +pos,POS-C004828,CC/C(=N/NC(=O)c1c(-c2ccccc2)noc1C)c1ccc(C)o1,train,8,0,1,533632 +pos,POS-C004829,CC/C(=N/NC(=O)c1csc2c1CCCC2)c1ccc(C)o1,train,13,0,1,524450 +pos,POS-C004830,CC/C(=N\NC(=O)Cc1cccn1C)c1ccc(OCC(N)=O)cc1,train,5,0,1,225961 +pos,POS-C004831,CC/C(=N\NC(=O)c1cccnc1)c1ccc(Br)s1,train,5,0,1,37716 +pos,POS-C004832,CC/C(CC(c1ccccc1)c1c(O)c2ccccc2oc1=O)=N\NC(N)=S,train,5,0,1,486786 +pos,POS-C004833,CC/C(Cc1ccccc1)=N\NC(=O)C(C)Nc1ccccc1OC,train,5,0,1,295051 +pos,POS-C004834,CC/C(Cc1ccccc1)=N\NC(=O)Cn1nc2ccccc2n1,train,5,0,1,214858 +pos,POS-C004837,CC/C=C/CC1=C(CCCCCCCC(=O)O)CCC1=O,train,8,0,1,237212 +pos,POS-C004838,CC/C=C/c1c(OC)cc(=O)oc1C,train,9,0,1,448169 +pos,POS-C004840,CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCCc1ccc(O)c(O)c1,train,5,0,1,406951 +pos,POS-C004841,CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCNC(=O)c1cccnc1,train,8,0,1,400915 +pos,POS-C004843,CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)NCc1ccccc1,train,8,0,1,382541 +pos,POS-C004844,CC/C=C\CC1C(=O)C=CC1(CCCCC1CCC(=O)O1)OC(C)=O,train,5,0,1,484895 +pos,POS-C004846,CC1(C#N)CCC(N[C@H]2CCO[C@@H]2c2ccc(Cl)c(F)c2)CC1,train,8,0,1,223293 +pos,POS-C004847,CC1(C(=O)N2CC(OC(F)F)C2)CCC(=O)NC1,train,5,0,1,17158 +pos,POS-C004848,CC1(C(=O)N2CCC(CS(C)(=O)=O)CC2)COC1,train,5,0,1,450772 +pos,POS-C004849,CC1(C(=O)N2CCC(c3cccc(Cl)c3)CC2)CCC(=O)NC1,train,8,0,1,226756 +pos,POS-C004850,CC1(C(=O)N2CCN(c3ccccc3F)CC2)CCNC1,train,8,0,1,147972 +pos,POS-C004851,CC1(C(=O)N2CCc3cc(F)c(C(=O)O)cc3C2)CCCOC1,train,5,0,1,179580 +pos,POS-C004854,CC1(C(=O)NCc2ccc(F)cc2)CCCN(C(=O)NCCc2ccccc2)C1,train,8,0,1,357536 +pos,POS-C004855,CC1(C(=O)NCc2ccc3c(c2)OCO3)CCN(C(=O)c2ccccc2C(F)(F)F)CC1,train,8,0,1,352029 +pos,POS-C004856,CC1(C(=O)NCc2ccc3oc(N)nc3c2)CC2CCC1C2,train,5,0,1,182956 +pos,POS-C004858,CC1(C(=O)Nc2ccccc2C(=O)O)Cc2ccccc2C(=O)O1,train,8,0,1,202769 +pos,POS-C004859,CC1(C(=O)Nc2nc(-c3cccc(C(F)(F)F)c3)cs2)CCOCC1,train,8,0,1,166569 +pos,POS-C004861,CC1(C(=O)O)CC(=O)N=C2C=CC=CN21,train,8,0,1,579 +pos,POS-C004862,CC1(C(=O)O)CC(O)CN1,train,8,0,1,428673 +pos,POS-C004863,CC1(C(=O)O)CCC(C(=O)N2CCc3ccccc32)C1(C)C,train,8,0,1,531319 +pos,POS-C004864,CC1(C(=O)O)CCC(C(=O)NNC(=O)c2ccccc2Cl)C1(C)C,train,5,0,1,182146 +pos,POS-C004865,CC1(C(=O)O)CCCCN1C(=O)c1ccccc1,train,8,0,1,70097 +pos,POS-C004866,CC1(C(=O)O)CCCN(C(=O)C2CC=CCC2)C1,train,5,0,1,77551 +pos,POS-C004869,CC1(C(=O)O)CCCN(C(=O)c2ccc(Cl)c3cccnc23)C1,train,5,0,1,166236 +pos,POS-C004871,CC1(C(=O)O)CCCN1C(=O)c1ccccc1,train,8,0,1,44516 +pos,POS-C004872,CC1(C(=O)O)CCCN1CC(=O)Nc1ccc(F)cc1Cl,train,8,0,1,65210 +pos,POS-C004873,CC1(C(=O)O)CCCNC1,train,8,0,1,501206 +pos,POS-C004874,CC1(C(=O)O)CCN(C(=O)C2CCC3(CC2)NC(=O)NC3=O)C1,train,5,0,1,108900 +pos,POS-C004875,CC1(C(=O)O)CCN(C(=O)c2ccc(Cl)cc2F)C1,train,8,0,1,39473 +pos,POS-C004878,CC1(C)C(=O)N(CC(=O)NCc2ccccc2Cl)c2ccccc21,train,8,0,1,248242 +pos,POS-C004879,CC1(C)C(=O)N(CC(=O)Nc2ccc3c(c2)OCO3)c2ccccc21,train,5,0,1,246648 +pos,POS-C004880,CC1(C)C(=O)N(CCN2CCC(C(=O)c3ccc(F)cc3)CC2)c2ccccc21,train,7,0,1,367933 +pos,POS-C004881,CC1(C)C(=O)N([C@H]2CCc3c(O)cccc32)c2nc(Nc3cccc(CN4CCCC4)c3)ncc21,train,8,0,1,497408 +pos,POS-C004884,CC1(C)C(=O)NCCN1C(=O)C1CCCCN1S(=O)(=O)c1cccs1,train,5,0,1,151114 +pos,POS-C004886,CC1(C)C(=O)NCCN1C(=O)c1ccc(C(=O)c2ccccc2)cc1,train,5,0,1,538378 +pos,POS-C004887,CC1(C)C(=O)NCCN1Cc1ccsc1C(=O)O,train,5,0,1,29420 +pos,POS-C004889,CC1(C)C(=O)Nc2cc(C(=O)NCc3ccccc3)ccc21,train,5,0,1,209876 +pos,POS-C004890,CC1(C)C(=O)Nc2ccc(C(=O)N3CCC(S(C)(=O)=O)C3)cc21,train,5,0,1,142934 +pos,POS-C004891,CC1(C)C(=O)Nc2ccc(C(=O)NC3CCC(O)CC3)cc21,train,5,0,1,186700 +pos,POS-C004892,CC1(C)C(=O)Nc2ccc(C(=O)Nc3ccc(-n4cnnc4)cc3)cc21,train,5,0,1,244006 +pos,POS-C004894,CC1(C)C(C(=O)NCC2CCN(S(C)(=O)=O)C2)C1(C)C,train,8,0,1,511832 +pos,POS-C004895,CC1(C)C(C(=O)Nc2ccc(S(=O)(=O)c3ccc(NC(=O)C4C(C)(C)C4(C)C)cc3)cc2)C1(C)C,train,3,0,1,553202 +pos,POS-C004896,CC1(C)C(C(F)(F)F)CCN1C(=O)c1ccnc(C(=O)O)c1,train,8,0,1,509731 +pos,POS-C004898,CC1(C)C2CCC1(CS(=O)(=O)N1CCN(c3cc(Cl)ccc3Cl)CC1)C(=O)C2,train,5,0,1,484434 +pos,POS-C004899,CC1(C)C2CCC1(CS(=O)(=O)N1CCc3ccccc31)C(=O)C2,train,5,0,1,229779 +pos,POS-C004902,CC1(C)C2CC[C@]3(C)C(C(=O)C=C4[C@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1O,train,4,0,1,407370 +pos,POS-C004904,CC1(C)C2OCCCC2C1(N)C(=O)N[C@H]1c2ccccc2C[C@H]1O,train,8,0,1,268351 +pos,POS-C004905,CC1(C)C=CN2C(=O)C3=CCCN3C(=O)[C@@H]2C[C@@]12Nc1ccccc1C2=O,train,8,0,1,311242 +pos,POS-C004906,CC1(C)C=Cc2c(cc3oc(-c4ccc(O)cc4)cc(=O)c3c2O)O1,train,2,0,1,275942 +pos,POS-C004907,CC1(C)C=Cc2c(ccc(-c3coc4cc(O)ccc4c3=O)c2O)O1,train,8,0,1,275963 +pos,POS-C004908,CC1(C)C=Cc2c(ccc(C(=O)/C=C/c3ccc(O)cc3)c2O)O1,train,8,0,1,278810 +pos,POS-C004909,CC1(C)C=Cc2c(ccc(C(=O)/C=C/c3ccccc3)c2O)O1,train,8,0,1,278751 +pos,POS-C004910,CC1(C)C=Cc2c(ccc(C(=O)/C=C/c3cccs3)c2O)O1,train,5,0,1,472291 +pos,POS-C004912,CC1(C)C=Cc2c(ccc3c2N=C2C(C)(C)[C@@H]4C[C@]56CCCN5C(=O)[C@@]4(C[C@]23O)NC6=O)O1,train,8,0,1,386805 +pos,POS-C004913,CC1(C)C=Cc2c(ccc3c2[N+]([O-])=C2C3(O)CC34NC(=O)C5(CCCN5C3=O)CC4C2(C)C)O1,train,5,0,1,386841 +pos,POS-C004914,CC1(C)C=Cc2cc(-c3coc4cc(O)ccc4c3=O)ccc2O1,train,7,0,1,275909 +pos,POS-C004915,CC1(C)C=Cc2cc(CCn3c4ccccc4c4ccccc43)cc(C=O)c2O1,train,5,0,1,383943 +pos,POS-C004916,CC1(C)C=Cc2cc3ccc(=O)oc3cc2O1,train,8,0,1,58420 +pos,POS-C004917,CC1(C)CC(=NNC(=O)c2cc(C(C)(C)C)[nH]n2)CC(C)(C)N1,train,10,0,2,197551 +pos,POS-C004918,CC1(C)CC(=O)C(C(=S)Nc2ccccc2)=C(NC2CC(C)(C)NC(C)(C)C2)C1,train,8,0,1,372350 +pos,POS-C004919,CC1(C)CC(=O)C(C2C3=C(CC(C)(C)CC3=O)Oc3ccccc32)C(=O)C1,train,8,0,1,356525 +pos,POS-C004920,CC1(C)CC(=O)C/C(=N\NC(=O)c2sc3ccccc3c2Cl)C1,train,5,0,1,166196 +pos,POS-C004922,CC1(C)CC(=O)C2=C(C1)NC(=O)NC2c1ccccc1Cl,train,8,0,1,129542 +pos,POS-C004923,CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2Cc1ccccc1,train,8,0,1,369850 +pos,POS-C004924,CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(=S)[nH]c(=O)c1C2c1ccc(Cl)cc1Cl,train,5,0,1,242498 +pos,POS-C004927,CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1cc2ccccc2[nH]c1=O,train,5,0,1,551024 +pos,POS-C004928,CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccc(O)cc1O,train,8,0,1,356551 +pos,POS-C004929,CC1(C)CC(=O)C=C(N(Cc2ccccc2)c2ccccc2)C1,train,8,0,1,316378 +pos,POS-C004930,CC1(C)CC(=O)C=C(NCCN2CCN(C(=O)Cc3ccc(Cl)cc3)CC2)C1,train,5,0,1,546389 +pos,POS-C004932,CC1(C)CC(=O)C=C(Nc2ccc3c(c2)Cc2ccccc2-3)C1,train,5,0,1,541881 +pos,POS-C004934,CC1(C)CC(=O)CC(C)(C)N1,train,5,0,1,443255 +pos,POS-C004935,CC1(C)CC(=O)NCCN1Cc1ncc(C2CC2)o1,train,8,0,1,76732 +pos,POS-C004936,CC1(C)CC(=O)c2c(O)cc(=O)n(-c3ccc(F)cc3)c2C1,train,11,0,2,164431 +pos,POS-C004937,CC1(C)CC(=O)c2c(O)cc(OCC(=O)NCC(c3ccccc3)c3ccccc3)cc2O1,train,8,0,1,392107 +pos,POS-C004938,CC1(C)CC(=O)c2c(O)cc(OCC(=O)Nc3cccc4ncccc34)cc2O1,train,8,0,1,331737 +pos,POS-C004939,CC1(C)CC(=O)c2c(nn(-c3ccccc3)c2-c2cccnc2)C1,train,11,0,2,538070 +pos,POS-C004940,CC1(C)CC(=O)c2c(oc3ccc(NS(=O)(=O)c4cccc5cccnc45)cc23)C1,train,8,0,1,349252 +pos,POS-C004941,CC1(C)CC(=O)c2sc(NC(=O)c3c(F)cccc3F)nc2C1,train,5,0,1,120349 +pos,POS-C004942,CC1(C)CC(C(=O)NC(CCN2C3CCC2CC2(C3)CN(C3CC3)C(=O)CO2)c2ccccc2)C1,train,8,0,1,404230 +pos,POS-C004943,CC1(C)CC(C(=O)NCc2coc3ccccc23)C1,train,5,0,1,518929 +pos,POS-C004944,CC1(C)CC(C(=O)N[C@H](Cc2cnc[nH]2)C(=O)O)C1,train,5,0,1,50229 +pos,POS-C004945,CC1(C)CC(CCC(=O)Nc2ccc(S(N)(=O)=O)cc2)C(=O)O1,train,5,0,1,106275 +pos,POS-C004946,CC1(C)CC(NC(=O)C(=O)Nc2ccc(Br)cc2)CC(C)(C)N1,train,5,0,1,192106 +pos,POS-C004947,CC1(C)CC(NC(=O)C(=O)Nc2ccc(Cl)cc2)CC(C)(C)N1,train,8,0,1,192133 +pos,POS-C004950,CC1(C)CC(NC(=O)C2CC3CCCC(C2)C3=O)CC(C)(C)N1,train,13,0,1,536945 +pos,POS-C004952,CC1(C)CC(NC(=O)CCc2nc(-c3cccs3)no2)c2ccc(F)cc2O1,train,5,0,1,538309 +pos,POS-C004956,CC1(C)CC(NC(=O)N2CCC(c3ccc(O)cc3)CC2)CCO1,train,5,0,1,271239 +pos,POS-C004957,CC1(C)CC(NC(=O)N2CCN(C(=O)C(C)(C)C)CC2)CCO1,train,5,0,1,471737 +pos,POS-C004958,CC1(C)CC(NC(=O)NC2(C)CCCOC2)CC(C)(C)N1,train,8,0,1,155361 +pos,POS-C004960,CC1(C)CC(NC(=O)NC2CCOC(C3CC3)C2)c2ccccc21,train,8,0,1,540479 +pos,POS-C004961,CC1(C)CC(NC(=O)NCC(=O)N2CCCCC2)CC(C)(C)N1,train,5,0,1,197878 +pos,POS-C004962,CC1(C)CC(NC(=O)NCC2(c3ccc(F)cc3)CC2)CCO1,train,8,0,1,531517 +pos,POS-C004963,CC1(C)CC(NC(=O)NCCc2ccc(Cl)s2)CCO1,train,5,0,1,76415 +pos,POS-C004964,CC1(C)CC(NC(=O)NCc2cccc(F)c2)CC(C)(C)N1,train,8,0,1,195394 +pos,POS-C004966,CC1(C)CC(NC(=O)Nc2ccn(CC(F)(F)F)n2)CCO1,train,8,0,1,452496 +pos,POS-C004967,CC1(C)CC(NC(=O)Nc2cnn(CC(F)(F)F)c2)CCO1,train,5,0,1,452504 +pos,POS-C004969,CC1(C)CC(NC(=O)c2cc(-c3ccccc3O)n[nH]2)CO1,train,5,0,1,138447 +pos,POS-C004970,CC1(C)CC(NC(=O)c2cc[nH]c(=O)c2)c2ccccc2O1,train,8,0,1,171538 +pos,POS-C004971,CC1(C)CC(NC(=O)c2cccc(Br)c2)CC(C)(C)N1,train,8,0,1,150087 +pos,POS-C004972,CC1(C)CC(NC(=O)c2ccnc3ccncc23)CCS1(=O)=O,train,5,0,1,138788 +pos,POS-C004974,CC1(C)CC(NC(=O)c2cnn3cccnc23)CCO1,train,5,0,1,72033 +pos,POS-C004976,CC1(C)CC(NCc2nc(C(F)(F)F)n3c2CCCC3)CCO1,train,8,0,1,152323 +pos,POS-C004977,CC1(C)CC(NS(=O)(=O)c2cccc3ccccc23)CC(C)(C)N1,train,8,0,1,268307 +pos,POS-C004978,CC1(C)CC(NS(=O)(=O)c2ccccc2F)CC(C)(C)N1,train,8,0,1,112115 +pos,POS-C004981,CC1(C)CC(c2cccc(N3CCOCC3)c2)Nc2ccc(C(=O)NS(=O)(=O)C3CC3)cc21,train,15,0,2,380728 +pos,POS-C004982,CC1(C)CC(c2nc(-c3ncn[nH]3)no2)c2ccccc2O1,train,8,0,1,512966 +pos,POS-C004983,CC1(C)CC1C(=O)N1CC2CCCC2(COc2ncc(F)cn2)C1,train,8,0,1,230405 +pos,POS-C004986,CC1(C)CC1C(=O)N1CCC(c2nccc(C3CCOCC3)n2)CC1,train,8,0,1,300088 +pos,POS-C004988,CC1(C)CC1C(=O)NCC1(N2CCCCC2)CCOCC1,train,8,0,1,197657 +pos,POS-C004990,CC1(C)CC1C(=O)NCc1nc2c(s1)CCCC2,train,8,0,1,75640 +pos,POS-C004992,CC1(C)CC2(CC(c3cccs3)c3cc(Cl)c(O)cc3O2)NC(=S)N1,train,8,0,1,212455 +pos,POS-C004993,CC1(C)CC2C(C1)C(C)(O)C13CC1(COC3=O)C2O,train,5,0,1,111833 +pos,POS-C004994,CC1(C)CC2C3=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(CO)C5CCC4(C)C3(C)CCC2(C)C(OC2OCC(O)C(OC3OC(CO)C(O)C(O)C3O)C2O)C1O,train,4,0,1,426786 +pos,POS-C004995,CC1(C)CC2CC(C)(CN2S(=O)(=O)c2cccc(N)c2)C1,train,16,0,1,521090 +pos,POS-C004997,CC1(C)CCC(=O)c2c1n(Cc1ccccc1)c1ccccc21,train,8,0,1,541948 +pos,POS-C004998,CC1(C)CCC(C(=O)N2CCN(c3nc4ccccc4o3)CC2)O1,train,8,0,1,228073 +pos,POS-C004999,CC1(C)CCC(C(=O)NC2(c3ncccn3)CCC2)C1,train,8,0,1,150301 +pos,POS-C005000,CC1(C)CCC(C(=O)NCCc2nnc(-c3ccccc3)o2)CC1,train,8,0,1,266776 +pos,POS-C005001,CC1(C)CCC(C)(C)N(C(=O)COC2CCNCC2)C1,train,8,0,1,465405 +pos,POS-C005002,CC1(C)CCC(C)(C)c2cc(C(=O)Nc3ccc(C(=O)O)cc3)ccc21,train,10,0,1,340310 +pos,POS-C005004,CC1(C)CCC(C)(C)c2cc(NC(=O)c3ccc(C(=O)O)cc3)ccc21,train,13,0,1,340315 +pos,POS-C005005,CC1(C)CCC(C)(CC(=O)O)N1,train,8,0,1,443330 +pos,POS-C005006,CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1,train,13,0,1,422438 +pos,POS-C005007,CC1(C)CCC(CN2CCNCC2)=C(c2ccc(Cl)cc2)C1,train,16,0,1,269819 +pos,POS-C005012,CC1(C)CCC(NC(=O)N2CCN(c3ncccn3)CC2)C1,train,5,0,1,153702 +pos,POS-C005013,CC1(C)CCC(NC(=O)N2CCNC(=O)C2)c2ccccc21,train,5,0,1,470278 +pos,POS-C005014,CC1(C)CCC(NC(=O)NCc2nccs2)c2ccccc21,train,5,0,1,184067 +pos,POS-C005015,CC1(C)CCC(NC(=O)c2cc3c(F)cc(F)cc3[nH]2)CC1,train,5,0,1,178820 +pos,POS-C005016,CC1(C)CCC(NC(=O)c2ccc3cncn3c2)CC1,train,7,0,1,145294 +pos,POS-C005017,CC1(C)CCC(NC(=O)c2ccnn2C2CCCC2)(C(N)=O)CC1,train,8,0,1,532052 +pos,POS-C005019,CC1(C)CCC(c2nc(-c3ccc(Br)cn3)no2)O1,train,8,0,1,40943 +pos,POS-C005020,CC1(C)CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(OC7OC(CO)C(O)C(O)C7O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(C)(C)C5CCC43C)C2C1,train,5,0,1,425931 +pos,POS-C005022,CC1(C)CCC2(C(=O)OC3OCC(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(COC7OCC(O)C(O)C7O)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1,train,8,0,1,500073 +pos,POS-C005024,CC1(C)CCCC2(C)OC(=O)C=C12,train,5,0,1,17743 +pos,POS-C005025,CC1(C)CCCCC1CC(=O)NS(=O)(=O)c1ccc2n[nH]nc2c1,train,5,0,1,149520 +pos,POS-C005026,CC1(C)CCCCC1NCc1csc(-c2cccc(C(=O)O)c2)n1,train,5,0,1,535537 +pos,POS-C005028,CC1(C)CCCN(C(=O)NCCNc2nccc(C(F)(F)F)n2)CC1,train,8,0,1,152343 +pos,POS-C005029,CC1(C)CCCN(S(=O)(=O)c2cnc(C3OCCO3)s2)CC1,train,8,0,1,77921 +pos,POS-C005030,CC1(C)CCCN1C(=O)NCc1cccc(C(=O)O)c1,train,5,0,1,105827 +pos,POS-C005034,CC1(C)CCC[C@@]2(C)OC(=O)C=C12,train,8,0,1,17751 +pos,POS-C005035,CC1(C)CCC[C@](C)([C@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]2[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4[C@H](O)C[C@]23C)O1,train,10,0,1,407896 +pos,POS-C005036,CC1(C)CCN(C(=O)CCc2nc(-c3ccncc3)no2)CC1,train,6,0,1,187761 +pos,POS-C005037,CC1(C)CCN(CCOc2ccc3[nH]ccc3c2)c2ccc(-c3cccnc3)cc21,train,5,0,1,385778 +pos,POS-C005038,CC1(C)CCN(Cc2nc(-c3ccncn3)no2)CC1,train,8,0,1,73984 +pos,POS-C005039,CC1(C)CCN(S(=O)(=O)N2CCOC(C)(C)C2)C(C(=O)O)C1,train,5,0,1,511887 +pos,POS-C005040,CC1(C)CCNC(C(=O)O)C1,train,8,0,1,502009 +pos,POS-C005041,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CCC(O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)C5CC[C@]43C)[C@@H]2C1,train,8,0,1,420250 +pos,POS-C005042,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1,train,8,0,1,423911 +pos,POS-C005043,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)C5CC[C@]43C)[C@@H]2C1,train,8,0,1,421241 +pos,POS-C005044,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1,train,8,0,1,556169 +pos,POS-C005046,CC1(C)CC[C@]2(C(=O)O)[C@H](O)C[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1,train,4,0,1,425564 +pos,POS-C005047,CC1(C)CC[C@]2(C(=O)O)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O)C(CO)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1,train,8,0,1,407661 +pos,POS-C005048,CC1(C)CC[C@]2(C(=O)O)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(CO)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1,train,8,0,1,416678 +pos,POS-C005050,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(C)(C)C5CC[C@]43C)C2C1,train,8,0,1,423831 +pos,POS-C005051,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,train,5,0,1,557313 +pos,POS-C005052,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1,train,5,0,1,556586 +pos,POS-C005053,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@@H](O)[C@@](C)(C(=O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C5CC[C@]43C)[C@@H]2C1,train,4,0,1,428096 +pos,POS-C005056,CC1(C)CC[C@]2(C(=O)n3cnc(-c4ccccn4)c3)CC[C@]3(C)[C@H](C(=O)C=C4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,train,5,0,1,418865 +pos,POS-C005058,CC1(C)CC[C@]2(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)C[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1,train,4,0,1,425757 +pos,POS-C005060,CC1(C)CC[C@]23CO[C@@]4(CCC5[C@@]6(C)CC[C@H](O[C@@H]7OC[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@@](C)(CO)C6CC[C@@]5(C)[C@]4(C)CC2=O)[C@@H]3C1,train,8,0,1,500094 +pos,POS-C005061,CC1(C)CC[C@]23CO[C@@]4(CCC5[C@@]6(C)CC[C@H](O[C@@H]7OC[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(CO)C6CC[C@@]5(C)[C@]4(C)C[C@H]2O)[C@@H]3C1,train,8,0,1,425626 +pos,POS-C005063,CC1(C)CCc2[nH]c(=O)c(C(=O)NCc3ccc(N4CCCC4)nc3)cc2C1,train,5,0,1,343278 +pos,POS-C005064,CC1(C)CCc2[nH]c(=O)c(C(=O)O)cc2C1,train,7,0,1,28292 +pos,POS-C005065,CC1(C)CCc2c(cc3occ(-c4ccc(O)cc4)c(=O)c3c2O)O1,train,8,0,1,278873 +pos,POS-C005066,CC1(C)CCc2c(ccc3ccc(=O)oc23)O1,train,5,0,1,62416 +pos,POS-C005069,CC1(C)CCc2cc(CC(=O)N[C@@H](Cc3ccccc3)C(=O)O)ccc2O1,train,5,0,1,340402 +pos,POS-C005071,CC1(C)CN(C(=O)C2CCc3nncn3C2)c2cccc(Cl)c21,train,8,0,1,468419 +pos,POS-C005072,CC1(C)CN(C(=O)COCC(=O)N2CC(C)(C)[C@H]3COC[C@H]32)[C@H]2COC[C@H]21,train,8,0,1,485179 +pos,POS-C005073,CC1(C)CN(C(=O)Cc2ccc(-n3cnnn3)cc2)C[C@]2(C[C@@H]3CC[C@H]2C3)O1,train,5,0,1,543567 +pos,POS-C005075,CC1(C)CN(C(=O)NCC2=CCCCC2)CCC1O,train,8,0,1,515257 +pos,POS-C005077,CC1(C)CN(C(=O)NCc2nc(C3CC3)no2)C1c1ccccc1,train,8,0,1,225311 +pos,POS-C005078,CC1(C)CN(C(=O)NCc2ncc(Br)cn2)CCC1O,train,5,0,1,49828 +pos,POS-C005079,CC1(C)CN(C(=O)Nc2cccc(C(N)=O)c2)C1c1ccccc1,train,8,0,1,255792 +pos,POS-C005080,CC1(C)CN(C(=O)OC(C)(C)C)CCN1,train,5,0,1,504775 +pos,POS-C005081,CC1(C)CN(C(=O)[C@H]2CCC(=O)N2)CC(C(F)(F)F)O1,train,5,0,1,30165 +pos,POS-C005085,CC1(C)CN(C(=O)c2cnc3[nH]c(=O)[nH]c3c2)CC(C(F)(F)F)O1,train,5,0,1,63619 +pos,POS-C005086,CC1(C)CN(CCNC(=O)C2CC(=O)Nc3cc(F)ccc32)CCO1,train,8,0,1,230427 +pos,POS-C005087,CC1(C)CN(CCNc2nc(C(F)(F)F)ns2)CCO1,train,8,0,1,17892 +pos,POS-C005088,CC1(C)CN(c2ccccc2)C(=O)C1OC(=O)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O,train,8,0,1,401924 +pos,POS-C005095,CC1(C)COC(=O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,train,2,0,1,450758 +pos,POS-C005096,CC1(C)COC(C(C)(C)c2ccc(Br)cc2)=N1,train,8,0,1,510486 +pos,POS-C005097,CC1(C)COCCN1C(=O)CCn1c(=O)oc2cc(Cl)ccc21,train,5,0,1,136808 +pos,POS-C005098,CC1(C)COCCN1C(=O)c1csc(-c2cnn(-c3ccccc3)c2)n1,train,8,0,1,254082 +pos,POS-C005099,CC1(C)COCCN1CC(=O)Nc1ccc2c(c1)CCC2,train,8,0,1,470943 +pos,POS-C005100,CC1(C)COCCN1CCNC(=O)N1CCS(=O)(=O)CC1,train,10,0,1,53827 +pos,POS-C005101,CC1(C)COc2c(C(=O)N3CCC4(CC3)CNC(=O)C4)cccc21,train,8,0,1,264014 +pos,POS-C005102,CC1(C)COc2cc(NC(=O)c3cccc(Cl)c3)ccc2NC1=O,train,8,0,1,205698 +pos,POS-C005103,CC1(C)COc2ccc(C(=O)NCc3ccn[nH]3)cc21,train,8,0,1,96179 +pos,POS-C005104,CC1(C)C[C@@H](O)[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1,train,8,0,1,424107 +pos,POS-C005105,CC1(C)C[C@@H]1C(=O)N/C(=C\CCCCSC[C@H](N)C(=O)O)C(=O)O,train,16,0,1,154211 +pos,POS-C005108,CC1(C)C[C@@H]1C(=O)Nc1cccn(CC(F)(F)F)c1=O,train,5,0,1,43135 +pos,POS-C005109,CC1(C)C[C@H](N)CN(C(=O)OCc2ccccc2)C1,train,8,0,1,110178 +pos,POS-C005110,CC1(C)C[C@H]2C3=CCC4[C@@]5(C)CC[C@H](OC6OC(C(=O)O)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)[C@](C)(CO)C5CC[C@@]4(C)C3(C)CC[C@@]2(C)[C@H](OC2OCC(O)C(OC3OC(CO)C(O)C(O)C3O)C2O)[C@@H]1O,train,8,0,1,425718 +pos,POS-C005111,CC1(C)C[C@H]2C3=CCC4[C@@]5(C)CC[C@H](O[C@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@](C)(CO)C5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)[C@H](O[C@@H]2OC[C@H](O)[C@H](OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@@H]1O,train,4,0,1,426790 +pos,POS-C005112,CC1(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]3(C)C[C@H](O)[C@@]2(CO)[C@@H](O)[C@@H]1O,train,8,0,1,407774 +pos,POS-C005113,CC1(C)C[C@H]2CN(C(=O)Cc3cc(=O)[nH]c(=O)[nH]3)C[C@H]21,train,5,0,1,73657 +pos,POS-C005117,CC1(C)Cc2c(sc(NC(=O)c3ccn[nH]3)c2C(N)=O)C(C)(C)O1,train,5,0,1,143934 +pos,POS-C005118,CC1(C)Cc2c(sc3nc(-c4ccccc4)n(N)c(=O)c23)CO1,train,8,0,1,167478 +pos,POS-C005119,CC1(C)Cc2cc(S(=O)(=O)NCc3nnc(C(C)(C)C)s3)ccc2O1,train,8,0,1,190507 +pos,POS-C005120,CC1(C)Cc2cccc(OCC(=O)N3CCC4CN(c5ccccn5)CC43)c2O1,train,8,0,1,547557 +pos,POS-C005123,CC1(C)Cc2cccc(S(=O)(=O)N3CC(OC(F)F)C3)c2O1,train,8,0,1,68192 +pos,POS-C005125,CC1(C)Cc2nc3nc(S)n(-c4ccccc4)c(=O)c3cc2CO1,train,10,0,2,207127 +pos,POS-C005126,CC1(C)N=C(N)N=C(N)N1c1ccc(Cl)cc1,train,8,0,1,448002 +pos,POS-C005127,CC1(C)NC(=O)N(CCCN2CCCc3cc(F)cc(F)c32)C1=O,train,7,0,1,182391 +pos,POS-C005128,CC1(C)NC(=O)c2ccccc2N1,train,5,0,1,2599 +pos,POS-C005129,CC1(C)NC2N(C1=O)c1ccccc1C2(O)CC(C(=O)O)n1cnc2ccccc2c1=O,train,13,0,1,351391 +pos,POS-C005130,CC1(C)Nc2ccccc2C(=O)N1c1cccc(C(F)(F)F)c1,train,5,0,1,161687 +pos,POS-C005131,CC1(C)Nc2ccccc2N(CCC(=O)N2CCOCC2)C1=O,train,16,0,1,190188 +pos,POS-C005132,CC1(C)OB(O)c2cc(NC(=O)c3ccc(-n4cccn4)cc3Cl)ccc21,train,5,0,1,242334 +pos,POS-C005134,CC1(C)OC(C(=O)NCc2ccccc2)C(C(=O)NCc2ccccc2)O1,train,8,0,1,317749 +pos,POS-C005136,CC1(C)OC1COc1c2occc2cc2ccc(=O)oc12,train,8,0,1,122142 +pos,POS-C005138,CC1(C)OC2OC(C(=O)NNC(=O)COc3ccc(Cl)cc3Cl)C3OC(C)(C)OC3C2O1,train,5,0,1,291544 +pos,POS-C005139,CC1(C)OCC2CC21C(=O)N1CC(OC(F)F)C1,train,8,0,1,30152 +pos,POS-C005140,CC1(C)OCC2CC21NC(=O)c1cnn2ccc(N)cc12,train,5,0,1,100101 +pos,POS-C005143,CC1(C)OCCC1NC(=O)c1ccc(C(=O)O)cc1,train,5,0,1,70283 +pos,POS-C005144,CC1(C)OC[C@@H](COC(=O)CCc2ccc(OC[C@@H](O)CNCCNC(=O)N3CCOCC3)cc2)O1,train,16,0,1,382756 +pos,POS-C005145,CC1(C)O[C@@H]1COc1c2occc2cc2ccc(=O)oc12,train,8,0,1,122055 +pos,POS-C005146,CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1,train,13,0,1,370962 +pos,POS-C005147,CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1,train,8,0,1,371507 +pos,POS-C005148,CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CCl)O1,train,2,0,1,549762 +pos,POS-C005149,CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1,train,10,0,1,370087 +pos,POS-C005150,CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1,train,8,0,1,371004 +pos,POS-C005151,CC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1ccc(N)nc1=O,train,5,0,1,506130 +pos,POS-C005152,CC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1cnc2c(=O)nc[nH]c21,train,5,0,1,46164 +pos,POS-C005154,CC1(C)O[C@H]2[C@H](n3ccc4c(Cl)ncnc43)O[C@H](CO)[C@@]2(C)O1,train,10,0,2,513823 +pos,POS-C005155,CC1(C)Oc2cc(N3CCN(C(=O)OCc4ccccc4)CC3)c([N+](=O)[O-])cc2-c2c1cnn2-c1ccc(C(=O)O)cc1,train,5,0,1,408555 +pos,POS-C005158,CC1(C)Oc2ccc(C#N)cc2[C@@H](N2CCCC2=O)[C@@H]1O,train,5,0,1,134901 +pos,POS-C005159,CC1(C)Oc2ccc(C[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)cc2O1,train,5,0,1,391551 +pos,POS-C005160,CC1(C)Oc2ccc(NC(=O)C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2O1,train,5,0,1,312784 +pos,POS-C005161,CC1(C)Oc2ccc3ccc(=O)oc3c2C(O)C1O,train,5,0,1,62478 +pos,POS-C005162,CC1(C)Oc2ncnc(N)c2N=C1c1ccc(C23CCC(CC(=O)O)(CC2)CC3)cc1,train,7,0,1,549349 +pos,POS-C005163,CC1(C)Oc2ncnc(N)c2N=C1c1ccc(C2CCC(CC(=O)O)CC2)cc1,train,8,0,1,341205 +pos,POS-C005164,CC1(C)SC(CN2C(=O)c3ccccc3C2=O)NC1C(=O)O,train,8,0,1,93852 +pos,POS-C005165,CC1(C)SC2C(NC(=O)C(N)c3ccc(O)cc3)C(=O)N2C1C(=O)O,train,5,0,1,139577 +pos,POS-C005167,CC1(C)SCCN(S(=O)(=O)c2ccc(OCC#CCO)cc2)[C@H]1C(=O)NO,train,5,0,1,525939 +pos,POS-C005168,CC1(C)SCCN(S(=O)(=O)c2ccc(Oc3ccncc3)cc2)[C@H]1C(=O)NO,train,5,0,1,221767 +pos,POS-C005169,CC1(C)SC[C@H](C(=O)O)NC1=O,train,5,0,1,431606 +pos,POS-C005172,CC1(C)S[C@@H]2[C@H](NC(=O)C(c3ccccc3)S(=O)(=O)O)C(=O)N2[C@H]1C(=O)O,train,5,0,1,135314 +pos,POS-C005173,CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O,train,5,0,1,135150 +pos,POS-C005174,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O,train,25,0,1,139567 +pos,POS-C005175,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O,train,26,0,1,139316 +pos,POS-C005176,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OCOC(=O)[C@@H]1N2C(=O)CC2S(=O)(=O)C1(C)C,train,13,0,1,495224 +pos,POS-C005179,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCNC3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O,train,13,0,1,290834 +pos,POS-C005180,CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12,train,6,0,1,407341 +pos,POS-C005181,CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12,train,4,0,1,407349 +pos,POS-C005182,CC1(C)[C@@H](OC(=O)CCC(=O)O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12,train,12,0,1,414518 +pos,POS-C005183,CC1(C)[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12,train,8,0,1,416250 +pos,POS-C005184,CC1(C)[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12,train,8,0,1,420901 +pos,POS-C005185,CC1(C)[C@@H](O[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12,train,30,0,1,420826 +pos,POS-C005187,CC1(C)c2cc(Cl)ccc2N(CCc2nn[nH]n2)c2ccc(Cl)cc21,train,5,0,1,205560 +pos,POS-C005188,CC1(C)c2ccccc2CCN1C(=O)C1CCS(=O)(=O)CC1,train,5,0,1,191831 +pos,POS-C005189,CC1(C)c2nc(-c3ccc(F)cc3)c(Nc3ccc(Cl)cc3)n2CCN1C(=O)CN,train,5,0,1,335273 +pos,POS-C005190,CC1(C)c2nc(-c3ccc(F)cc3)c(Nc3ccc(F)cc3)n2CCN1C(=O)CN,train,5,0,1,335609 +pos,POS-C005191,CC1(C2(C(=O)NCc3ccccc3)CC2)OCCO1,train,8,0,1,104721 +pos,POS-C005192,CC1(C2CC2)CCN(C(=O)C(=O)Nc2ccc(N3CC4CCC3C4)cc2)CC1,train,8,0,1,359563 +pos,POS-C005193,CC1(C2CCCN(C(=O)Cn3nc(C(F)(F)F)c4c3CCC4)C2)OCCO1,train,8,0,1,230364 +pos,POS-C005194,CC1(C=O)CCC23COC4(CCC5C6(C)CCC(OC7OCC(OC8OC(CO)C(O)C(O)C8OC8OCC(O)C(O)C8O)C(O)C7OC7OC(CO)C(O)C(O)C7O)C(C)(C)C6CCC5(C)C4(C)CC2O)C3C1,train,5,0,1,425596 +pos,POS-C005196,CC1(CC(=O)Nc2ccccc2)Nc2ccccc2C(=O)N1c1ccccc1,train,5,0,1,491747 +pos,POS-C005197,CC1(CCC(=O)O)CCC(=O)N1,train,8,0,1,501809 +pos,POS-C005198,CC1(CCCNC(=O)NCCCC[C@H](N)C(=O)O)N=N1,train,13,0,1,33889 +pos,POS-C005202,CC1(CNC(=O)N2CC(=O)NC3CCCCC32)Cc2ccccc2C1,train,8,0,1,297869 +pos,POS-C005203,CC1(CNC(=O)N2CCN(c3ncccc3F)CC2)CCOC1,train,8,0,1,150264 +pos,POS-C005204,CC1(CNC(=O)NCC2OCCc3ccccc32)CCOCC1,train,5,0,1,477106 +pos,POS-C005207,CC1(CNC(=O)c2ccc(CN3CCCCC3=O)cc2)OCCc2sccc21,train,8,0,1,340883 +pos,POS-C005208,CC1(CNC(=O)c2cccc(C(F)(F)F)c2)CCOCC1,train,10,0,1,513868 +pos,POS-C005209,CC1(CNC(=O)c2cccc(S(=O)(=O)Cc3ccccc3)c2)CCOC1C1CC1,train,10,0,1,357308 +pos,POS-C005210,CC1(CNC(=O)c2cnc(-c3ccccc3)[nH]2)COC1,train,8,0,1,96247 +pos,POS-C005211,CC1(CNC(=O)c2cnn(C3CCCNC3)c2)CC1,train,8,0,1,77989 +pos,POS-C005212,CC1(CO)CC(O)C2(C)CCC3(C)C(=CCC4C5(C=O)CCC(OC6OC(C(=O)O)C(O)C(O)C6OC6OC(C(=O)O)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1,train,8,0,1,420946 +pos,POS-C005213,CC1(CO)CC(O)[C@]2(C(=O)O)CCC34CC3(C=CC3[C@]5(C)C(CC[C@]34C)C(C)(CO)[C@@H](O)[C@H](O)[C@@H]5O)C2C1,train,5,0,1,498293 +pos,POS-C005214,CC1(CO)CCCN(C(=O)c2ccc(OC3CCOCC3)cc2)C1,train,8,0,1,270944 +pos,POS-C005215,CC1(COc2ccc3c(c2)ncn3-c2ccc3cccc(N4CCC(N)CC4)c3n2)COC1,train,8,0,1,386893 +pos,POS-C005216,CC1(Cn2cc(C(=O)NC3(c4ccc(Cl)cc4)CCC3)nn2)COC1,train,5,0,1,220205 +pos,POS-C005217,CC1(Cn2cc(C(=O)NC3COC3)nn2)COC1,train,5,0,1,17618 +pos,POS-C005218,CC1(Cn2cc(CNC3CCCCC3)nn2)COC1,train,9,0,1,79222 +pos,POS-C005219,CC1(N)CCCCC1C(=O)NCc1ccc(Oc2cccnc2)c(F)c1,train,8,0,1,291981 +pos,POS-C005220,CC1(N)CCN(c2cccnc2NC(=O)c2nc(-c3ncccc3C(F)(F)F)cnc2N)CC1,train,5,0,1,335651 +pos,POS-C005221,CC1(N)CCN(c2cnc(-c3cccc(Cl)c3Cl)c(N)n2)CC1,train,10,0,1,136583 +pos,POS-C005225,CC1(NC(=O)Cc2cnn(-c3ccccc3)c2)CCOCC1,train,8,0,1,183082 +pos,POS-C005226,CC1(NC(=O)NCc2ccc(-n3ccnc3)c(F)c2)CCOC1,train,8,0,1,462937 +pos,POS-C005227,CC1(NC(=O)Nc2ccn3ccnc3c2)CCCOC1,train,8,0,1,72059 +pos,POS-C005230,CC1(NC(=O)c2ccc(C(=O)NC3CC3)cc2)CCCOC1,train,5,0,1,186695 +pos,POS-C005237,CC1(O)CC(=O)c2c(cc(O)c3c2C(=O)c2cccc(O)c2C3=O)C1,train,5,0,1,239706 +pos,POS-C005238,CC1(O)CC(c2nc(-c3ccc4ccc(-c5ccccc5)nc4c3)c3c(N)nccn23)C1,train,5,0,1,495598 +pos,POS-C005239,CC1(O)CCCN(C(=O)NC2CCN(CCc3ccccc3)CC2)C1,train,8,0,1,301510 +pos,POS-C005241,CC1(O)CCCN(C(=O)c2ccc3c(c2)CCCC3)C1,train,8,0,1,191673 +pos,POS-C005242,CC1(O)CCCN(C(=O)c2ccc3c(c2)CCO3)C1,train,5,0,1,104561 +pos,POS-C005243,CC1(O)CCCN(C2CCN(c3ccccc3C(F)(F)F)C2=O)C1,train,7,0,1,525365 +pos,POS-C005244,CC1(O)CCN(C(=O)Nc2ccc(OC(F)(F)F)cc2)CC1,train,8,0,1,68303 +pos,POS-C005246,CC1(O)CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)C1,train,5,0,1,48222 +pos,POS-C005248,CC1(O)CN(C(=O)c2ccc3c(c2)NC(=O)CS3)C1,train,5,0,1,42226 +pos,POS-C005249,CC1(O)CN(C(=O)c2cn(C(C)(C)C)nc2-c2ccc(F)cc2F)C1,train,8,0,1,474607 +pos,POS-C005250,CC1(O)CN(C(=O)c2nc(-c3cccc(C(F)(F)F)c3)cs2)C1,train,5,0,1,85668 +pos,POS-C005251,CC1(O)Cc2oc3cc(O)c(O)cc3c(=O)c2CO1,train,5,0,1,39079 +pos,POS-C005252,CC1(OCC(=O)Nc2c(-c3ccccc3)[nH]c3ccccc23)CCC1,train,5,0,1,313003 +pos,POS-C005253,CC1(c2ccc(Br)cc2)NC(=O)c2ccccc2N1,train,5,0,1,84909 +pos,POS-C005254,CC1(c2ccc(CNC(=O)Nc3ccc(N4CCCC4=O)cc3)cc2)NC(=O)NC1=O,train,5,0,1,336692 +pos,POS-C005255,CC1(c2ccc(CNC(=O)c3cc4c(C(F)(F)F)cc(=O)[nH]c4o3)cc2)NC(=O)NC1=O,train,5,0,1,274594 +pos,POS-C005256,CC1(c2ccc(Cl)cc2)CCN(C(=O)NCc2ncccc2S(C)(=O)=O)CC1,train,8,0,1,291642 +pos,POS-C005257,CC1(c2ccc(F)c(F)c2)CC1C(=O)NC1CC(NS(C)(=O)=O)C1,train,5,0,1,141593 +pos,POS-C005258,CC1(c2ccc(F)cc2)CC1NC(=O)Cc1ccn[nH]1,train,8,0,1,92823 +pos,POS-C005259,CC1(c2cccc(-c3noc(CN4CCc5ccccc5C4=O)n3)c2)NC(=O)NC1=O,train,8,0,1,330743 +pos,POS-C005260,CC1(c2cccc(C(=O)N3CC4COCC(C3)O4)c2)NC(=O)NC1=O,train,5,0,1,176531 +pos,POS-C005263,CC1(c2ccccc2)CC(C)(C)N(C(=O)C2CCCO2)c2ccccc21,train,8,0,1,357273 +pos,POS-C005264,CC1(c2ccccc2)CC(NC(=O)Cc2ccc(-n3cnnn3)cc2)C1,train,5,0,1,285253 +pos,POS-C005265,CC1(c2ccccc2)CCN(C(=O)c2ccc(-n3cncn3)cc2)CC1,train,8,0,1,313488 +pos,POS-C005266,CC1(c2ccccc2)CN(C(=O)Nc2ccc(S(C)(=O)=O)cn2)C1,train,8,0,1,175929 +pos,POS-C005267,CC1(c2cnccn2)NC(=O)N(Cc2noc3c2CCCC3)C1=O,train,5,0,1,131936 +pos,POS-C005270,CC12CC(c3ccc(O)cc3O1)C13OC1(c1ccc(O)cc1O)Oc1cc(-c4cc5ccc(O)cc5o4)cc(O)c1C3C2=O,train,8,0,1,413598 +pos,POS-C005271,CC12CC3CC(C)(C1)CC(N)(C3)C2,train,8,0,1,32950 +pos,POS-C005272,CC12CC3CC(C1)CC(C(=O)N1CCN(S(N)(=O)=O)CC1)(C3)C2,train,5,0,1,465256 +pos,POS-C005273,CC12CCC(=O)N1c1ccccc1C(=O)N2CC(=O)NCCn1ncnn1,train,5,0,1,177868 +pos,POS-C005274,CC12CCC(C(=O)N(CNc3ccc4c(c3)oc3ccccc34)C1=O)C2(C)C,train,5,0,1,353429 +pos,POS-C005275,CC12CCC(C(=O)N(NC(=O)c3ccccc3Cl)C1=O)C2(C)C,train,8,0,1,174072 +pos,POS-C005278,CC12CCC(C(=O)NCCN3CCCCC3)(CC1=O)C2(C)C,train,7,0,1,477384 +pos,POS-C005279,CC12CCC(C(=O)NCc3ccc4c(c3)OCO4)(OC1=O)C2(C)C,train,5,0,1,223164 +pos,POS-C005280,CC12CCC(C(=O)NCc3ccccc3Cl)(CC1=O)C2(C)C,train,5,0,1,223563 +pos,POS-C005281,CC12CCC(C(=O)Nc3ccc4c(c3)OCCO4)(CC1=O)C2(C)C,train,5,0,1,263452 +pos,POS-C005283,CC12CCC(C(=O)Nc3ccccc3-n3cccc3)(CC1=O)C2(C)C,train,5,0,1,317564 +pos,POS-C005284,CC12CCC3C(C)(C)C(O)CCC3(C)C1Cc1c(oc(C(=O)O)cc1=O)O2,train,8,0,1,325000 +pos,POS-C005285,CC12CCC3C1C(c1c(cc(O)c(C(=O)c4ccccc4)c1O)O2)C3(C)C,train,10,0,1,354229 +pos,POS-C005286,CC12CCCC(=O)C1C(c1ccccc1)NC2c1ccccc1,train,8,0,1,316365 +pos,POS-C005287,CC12CCCCC1C2C(=O)N/N=C/c1cc2c(cc1Br)OCO2,train,8,0,1,173765 +pos,POS-C005288,CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)Nc2ccc(O)cc2)C(C)(C)CCC1,train,8,0,1,388631 +pos,POS-C005289,CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)C(C)(C)CCC1=O,train,5,0,1,297266 +pos,POS-C005290,CC1=C(C#N)C(c2ccc3n[nH]c(C)c3c2)C(C#N)=C(C)N1,train,5,0,1,162669 +pos,POS-C005291,CC1=C(C(=O)N(C)Cc2nc3ccccc3[nH]2)CCO1,train,8,0,1,96121 +pos,POS-C005292,CC1=C(C(=O)N2CCN(S(=O)(=O)c3ccc(C(=O)O)cc3)CC2)CCC1,train,5,0,1,530894 +pos,POS-C005293,CC1=C(C(=O)Nc2cc3cn[nH]c3cc2F)C(c2ccc(C(F)(F)F)cc2)CC(=O)N1,train,5,0,1,303466 +pos,POS-C005295,CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)c(C(=O)NCc3ccccn3)c2)NC(=O)N1,train,8,0,1,383600 +pos,POS-C005297,CC1=C(C(=O)Nc2cccc(-c3n[nH]c(C4CC4)n3)c2)C(C)n2nnnc2N1C,train,8,0,1,257553 +pos,POS-C005303,CC1=C(C(=O)Nc2ccccc2C)C(c2ccccc2OCc2ccccc2)n2nnnc2N1,train,5,0,1,384313 +pos,POS-C005304,CC1=C(C(=O)Nc2ccccc2C)C(c2cccnc2)n2ncnc2N1,train,8,0,1,247517 +pos,POS-C005305,CC1=C(C(=O)Nc2ccccc2C)C(c2cccs2)NC(=S)N1,train,5,0,1,168642 +pos,POS-C005306,CC1=C(C(=O)Nc2cccnc2)C(c2cccnc2)n2nc(SCc3ccccc3Cl)nc2N1,train,8,0,1,362223 +pos,POS-C005307,CC1=C(C(=O)Nc2cnn(-c3ncccc3C#N)c2)CCC1,train,8,0,1,124680 +pos,POS-C005308,CC1=C(C(=O)O)C(C)n2ncnc2N1C,train,8,0,1,441479 +pos,POS-C005309,CC1=C(C(=O)O)Cn2ncnc2N1C,train,5,0,1,435194 +pos,POS-C005312,CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1,train,13,0,1,131397 +pos,POS-C005313,CC1=C(C(=O)OC(C)C)C(c2ccc(Br)s2)NC(=O)N1C,train,5,0,1,67846 +pos,POS-C005314,CC1=C(C(=O)OC(C)C)C(c2cccc(Br)c2)N2C(=O)C(C)SC2=N1,train,5,0,1,212238 +pos,POS-C005316,CC1=C(C(=O)OC(C)C)C(c2ccccc2F)NC(=O)N1C,train,8,0,1,137434 +pos,POS-C005318,CC1=C(C(=O)OC(C)C)C(c2ccco2)C2=C(CCCC2=O)N1,train,5,0,1,222993 +pos,POS-C005319,CC1=C(C(=O)OC(C)C)C(c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)NC(=O)N1,train,5,0,1,364576 +pos,POS-C005321,CC1=C(C(=O)OC2CCCC2C)C(c2ccccc2OCc2ccccc2)NC(=O)N1,train,8,0,1,378757 +pos,POS-C005323,CC1=C(C(=O)OC2CCCCCC2)C(c2cccc3ccccc23)NC(=O)N1,train,5,0,1,355811 +pos,POS-C005324,CC1=C(C(=O)OCC(C)C)C(c2ccc(Cl)cc2Cl)N2C(=O)CCSC2=N1,train,8,0,1,479354 +pos,POS-C005326,CC1=C(C(=O)OCC2CCCO2)C(c2ccc(F)c(F)c2)C2=C(CC(C)(C)CC2=O)N1,train,6,0,1,367886 +pos,POS-C005327,CC1=C(C(=O)OCC2CCCO2)C2(O)C(=O)c3ccccc3C2(O)N1,train,5,0,1,474134 +pos,POS-C005328,CC1=C(C(=O)OCCN(Cc2ccccc2)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C(P2(=O)OCC(C)(C)CO2)=C(C)N1,train,16,0,1,413868 +pos,POS-C005329,CC1=C(C(=O)OCCOc2ccccc2)C(c2ccc(Br)cc2)NC(=O)N1,train,5,0,1,279009 +pos,POS-C005330,CC1=C(C(=O)OCCc2ccccc2)C(c2ccc3c(c2)OCO3)NC(=O)N1,train,5,0,1,308841 +pos,POS-C005332,CC1=C(C(=O)OCc2ccccc2)C(c2ccsc2)NC(=O)N1C,train,5,0,1,210595 +pos,POS-C005333,CC1=C(C(=O)c2ccccc2)C(c2ccccc2)NC(=S)N1,train,5,0,1,527882 +pos,POS-C005334,CC1=C(C(N)=O)C(c2ccc3c(c2)OCO3)n2nc(CCCO)nc2N1,train,5,0,1,177559 +pos,POS-C005335,CC1=C(C)C(=O)C(C(C)(C)CC(=O)N(CCCCSC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)Cc2cccc(-c3ccc(Cl)cc3)c2)=C(C)C1=O,train,8,0,1,420038 +pos,POS-C005336,CC1=C(C)C(=O)OC(C(C)(O)C2CCC3C4CC=C5CC(OC6OC(COC7OC(CO)C(O)C(O)C7O)C(O)C(O)C6O)CC(O)C5(C)C4CCC32C)C1,train,5,0,1,419799 +pos,POS-C005338,CC1=C(C)CC(C(=O)NNC(=O)c2csc3c2CCC(C(C)(C)C)C3)C(C(=O)O)C1,train,8,0,1,360039 +pos,POS-C005339,CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1ccc([S+](C)[O-])cc1,train,10,0,1,276564 +pos,POS-C005340,CC1=C(CCC(C)CC(=O)O)[C@@]2(C)CCCC(C)(C)C2CC1=O,train,5,0,1,301944 +pos,POS-C005342,CC1=C(CCC(C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)CCC1=O,train,5,0,1,273016 +pos,POS-C005343,CC1=C(CCCCC(O)C(C)O)COC1=O,train,5,0,1,32873 +pos,POS-C005345,CC1=C(CCO)SC2=Nc3nc(C)ncc3CN21,train,6,0,1,27119 +pos,POS-C005346,CC1=C(CC[C@@H](C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]2C[C@H]3[C@@H]4CC=C5CC(O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12,train,8,0,1,500301 +pos,POS-C005347,CC1=C(CC[C@@H](C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12,train,8,0,1,425302 +pos,POS-C005349,CC1=C(CO)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)C1,train,16,0,1,400853 +pos,POS-C005350,CC1=C(CO)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)CCC(=O)[C@]6(C)[C@H]4CC[C@]23C)C1,train,8,0,1,401042 +pos,POS-C005351,CC1=C(CO)CC(C(C)C2CCC3C4CC=C5CC(OC6OC(COC7OC(CO)C(O)C(O)C7O)C(O)C(O)C6O)CC(O)C5(C)C4CCC23C)OC1=O,train,5,0,1,419820 +pos,POS-C005352,CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)O)CC[C@]3(C)CC[C@]12C,train,8,0,1,404054 +pos,POS-C005353,CC1=C(OC(C)C)C2(OC(C)C(c3ccccc3)(c3ccccc3)O2)C1=O,train,8,0,1,354200 +pos,POS-C005354,CC1=C(c2ccc(Cl)cc2)S(=O)(=O)N=C1N1CCC(NC(=O)NC(C)(C)C)CC1,train,5,0,1,297574 +pos,POS-C005355,CC1=C(c2ccc(F)cc2)S(=O)(=O)N=C1N1CCCN(C(=O)Cc2ccsc2)CC1,train,5,0,1,487058 +pos,POS-C005359,CC1=C(c2ccccc2)S(=O)(=O)N=C1N1CCCN(C(=O)NC2CCCCC2)CC1,train,5,0,1,345199 +pos,POS-C005360,CC1=C(c2ccccc2)S(=O)(=O)N=C1N1CCCN(C(=O)Nc2cccc(C#N)c2)CC1,train,5,0,1,352794 +pos,POS-C005361,CC1=C(c2ccccc2)S(=O)(=O)N=C1N1CCCN(C(=O)c2cc(F)cc(F)c2)CC1,train,8,0,1,332549 +pos,POS-C005362,CC1=C(c2cnc(NC(=O)c3c(F)cccc3F)cn2)CN(c2ncc(C)s2)CC1,train,8,0,1,306602 +pos,POS-C005364,CC1=C2C(=NC(=O)C(C#N)C2c2cccc(Oc3ccccc3)c2)NN1,train,10,0,2,275681 +pos,POS-C005365,CC1=C2C(=O)C3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]2CC[C@]12O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C,train,6,0,1,396478 +pos,POS-C005366,CC1=C2C(=O)[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]2CC[C@]12O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C,train,4,0,1,396474 +pos,POS-C005368,CC1=C2CC(O)(C(C)(C)O)C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC(C)C2CC1=O,train,5,0,1,327364 +pos,POS-C005370,CC1=C2C[C@H]3CC[C@@H](C)[C@]2(CC1=O)C3(C)C,train,8,0,1,111579 +pos,POS-C005371,CC1=C2C[C@H]3[C@@H](CC(=O)[C@H]4C[C@@H](O)CC[C@@]43C)[C@@H]2CC[C@]12O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C,train,8,0,1,396616 +pos,POS-C005373,CC1=C2[C@@H](CC[C@]13O[C@@H]1C[C@H](C)CN[C@H]1[C@H]3C)[C@@H]1CC(=O)[C@H]3C[C@@H](O)CC[C@]3(C)[C@H]1[C@H]2O,train,7,0,1,396629 +pos,POS-C005375,CC1=CC(=C(c2ccc(N)c(C)c2)c2ccc(N)c(C)c2)C=CC1=N,train,8,0,1,335779 +pos,POS-C005376,CC1=CC(=C(c2ccc(N)cc2)c2ccc(N)cc2)C=CC1=N,train,5,0,1,279926 +pos,POS-C005377,CC1=CC(=O)C(=C(C)C)CC2C1CCC2(C)O,train,5,0,1,111604 +pos,POS-C005378,CC1=CC(=O)C2(OC3OC(C)C(O)C(OC(=O)/C=C/c4ccccc4)C3O)C=COC(OC3OC(CO)C(O)C(O)C3O)C12,train,4,0,1,406540 +pos,POS-C005380,CC1=CC(=O)CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O,train,8,0,1,372663 +pos,POS-C005381,CC1=CC(=O)CC(C)(C)C1/C=C/C(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@](O)(CO)[C@H]1O,train,5,0,1,372653 +pos,POS-C005382,CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(COC(=O)c2cc(O)c(O)c(O)c2)C(O)C(O)C1O,train,8,0,1,389409 +pos,POS-C005383,CC1=CC(=O)CC(C)(C)C1CCC(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,train,8,0,1,273006 +pos,POS-C005384,CC1=CC(=O)CC(C)(C)C1CCC(C)O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,train,8,0,1,372763 +pos,POS-C005385,CC1=CC(=O)CC(C)(C)C1CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,train,5,0,1,154485 +pos,POS-C005388,CC1=CC(=O)CC(C)(C)[C@H]1/C=C/C(CO)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,train,5,0,1,272532 +pos,POS-C005389,CC1=CC(=O)CC(C)(CO)C1(O)/C=C/C(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,train,8,0,1,272578 +pos,POS-C005390,CC1=CC(=O)CC(C)(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C1(O)/C=C/C(C)=C/C(=O)O,train,5,0,1,326024 +pos,POS-C005391,CC1=CC(=O)CC2C1(C)CCC(C)C2(C)CC/C(C)=C/C(=O)O,train,5,0,1,301368 +pos,POS-C005392,CC1=CC(=O)CC2C1(C)CCC(C)C2(C)CCC(C)CC(=O)O,train,8,0,1,301954 +pos,POS-C005395,CC1=CC(=O)C[C@H]2[C@@H]1CC[C@@H](C)[C@]21CO[C@H](c2ccoc2)C1=O,train,8,0,1,480067 +pos,POS-C005397,CC1=CC(=O)[C@@H](O)[C@]2(C)C3[C@@H](O)[C@@H]4OC(=O)[C@@H]([C@H]4C)[C@]3(C)C(=O)C[C@@H]12,train,5,0,1,266350 +pos,POS-C005398,CC1=CC(C)(C)N(C(=O)CN2C(=O)C3CCCCC3C2=O)c2ccccc21,train,8,0,1,340846 +pos,POS-C005399,CC1=CC(C)(C)N(C(=O)CN2C(=O)CCC2=O)c2ccccc21,train,8,0,1,217522 +pos,POS-C005401,CC1=CC(C)(C)Nc2ccc(OC(=O)c3cccc(C)c3)cc21,train,13,0,2,285593 +pos,POS-C005402,CC1=CC(CC2(C)OC2COc2c3occc3cc3ccc(=O)oc23)OC1=O,train,8,0,1,306107 +pos,POS-C005403,CC1=CC2/C=C(\C)CCC(O)C(O)/C=C/C(=O)OC23C(=O)NC(CC(C)C)C3C1C,train,8,0,1,549920 +pos,POS-C005404,CC1=CC2/C=C(\C)CCC(O)C(O)C(O)CC(=O)C23C(=O)NC(CC(C)C)C3C1C,train,5,0,1,372583 +pos,POS-C005405,CC1=CC2/C=C(\C)CCC(O)C3OC(C)(C)OC3CC(=O)OC23C(=O)NC(CC(C)C)C3C1C,train,5,0,1,396655 +pos,POS-C005406,CC1=CC2/C=C(\C)CCC3OC(C)(C)OC3CCC(=O)C23C(=O)NC(CC(C)C)C3C1C,train,5,0,1,396624 +pos,POS-C005407,CC1=CC2/C=C(\C)CC[C@@H](O)[C@@H](O)[C@@H]3O[C@@H]3C(=O)[C@]23C(=O)N[C@@H](CC(C)C)[C@@H]3[C@@H]1C,train,8,0,1,549928 +pos,POS-C005408,CC1=CC2=C(C)C(=O)[C@](C)(O)[C@H](O)C2=CO1,train,5,0,1,27195 +pos,POS-C005409,CC1=CC2=C(C=O)C(=O)[C@](C)(O)[C@@H](O)C2=CO1,train,5,0,1,505475 +pos,POS-C005410,CC1=CC2C=C(C)C(C)C3C(CC(C)C)NC(=O)C23C(=O)C=CC(O)C(O)CC1,train,5,0,1,549910 +pos,POS-C005411,CC1=CC2C=C(C)C(C)C3C(CC(C)C)NC(=O)C23OC(=O)C=CCC(O)CC1,train,8,0,1,549897 +pos,POS-C005412,CC1=CC=C/C=C/[C@H](C)[C@@H](O)CC(=O)/C(C)=C/C[C@H](O)/C=C/[C@H](C)[C@H](O)[C@@H](C)/C=C(\C)C(=O)c2c(O)c(C)cc3c2C(=O)C=C(NC1=O)C3=O,train,5,0,1,419578 +pos,POS-C005414,CC1=CCC(C(=O)O)C(C(=O)Nc2nc3ccccc3s2)C1,train,8,0,1,127417 +pos,POS-C005415,CC1=CCC2C(C)(C)C(O)CCC2(C)C1COc1ccc2ccc(=O)oc2c1,train,5,0,1,370725 +pos,POS-C005416,CC1=CCC2C(C)(C)CCC[C@]2(C)[C@@]12CC[C@](C)(CC(=O)O)O2,train,8,0,1,301987 +pos,POS-C005418,CC1=CCN(C(=O)c2nnn(-c3ccc(F)cc3)c2C(F)(F)F)CC1,train,5,0,1,120669 +pos,POS-C005419,CC1=C[C@@H](C)CC=C[C@H]2[C@@H]3O[C@]3(C)[C@@H](C)[C@H]3[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@]32C(=O)C=CC(=O)[C@@H]1O,train,5,0,1,410666 +pos,POS-C005424,CC1=NC(=O)C=CC1C(=O)O,train,5,0,1,433496 +pos,POS-C005426,CC1=NC(Cc2ccccc2)C(=O)Nc2ccc(F)cc21,train,8,0,1,161846 +pos,POS-C005427,CC1=NCCN1S(=O)(=O)c1cc(C)c(Cl)cc1Cl,train,10,0,2,12457 +pos,POS-C005428,CC1=NCC[C@@H](C(=O)O)N1,train,8,0,1,428511 +pos,POS-C005429,CC1=NCCc2c1[nH]c1cc(O)ccc21,train,5,0,1,505436 +pos,POS-C005430,CC1=NN(C(=O)Cc2ccc(C)cc2)C(O)(c2cccnc2)C1,train,8,0,1,473956 +pos,POS-C005434,CC1=NN(C(=O)c2ccc(COc3ccc4c(c3)CCC4)o2)C(O)(C(F)(F)F)C1,train,5,0,1,279603 +pos,POS-C005438,CC1=NN(c2ccc(C(=O)O)cc2)C(=O)C1,train,8,0,1,10655 +pos,POS-C005440,CC1=NN(c2ccccc2)C(=O)C(c2ccccc2)(c2ccccc2)O1,train,8,0,1,329360 +pos,POS-C005443,CC1=NN(c2ccccc2)C(=O)C1N=Nc1ccccc1,train,8,0,1,461606 +pos,POS-C005444,CC1=NN(c2nc(-c3ccc(I)cc3)cs2)C(=O)C1,train,5,0,1,36138 +pos,POS-C005445,CC1=NN=C(c2cc3c(F)cccc3s2)c2cc3oc(=O)[nH]c3cc2C1,train,8,0,1,238750 +pos,POS-C005446,CC1=NNC(=O)C(CC(=O)Nc2ccc(I)cc2)C1,train,5,0,1,507417 +pos,POS-C005447,CC1=NNC(=O)C1CCC(=O)O,train,8,0,1,558016 +pos,POS-C005452,CC1=NS(=O)(=O)NC(C)=C1CCC(=O)Nc1ccc(O)cc1,train,5,0,1,69409 +pos,POS-C005453,CC1=NS(=O)(=O)c2cc(Cl)ccc2N1,train,10,0,1,437836 +pos,POS-C005455,CC1=Nc2ccccc2C(O)(c2ccccc2)N1c1ccccc1,train,8,0,1,305339 +pos,POS-C005456,CC1=Nc2ccccc2C12CCN(C(=O)Nc1cnn(C)c1)CC2,train,8,0,1,221955 +pos,POS-C005458,CC1=Nn2c(nc3scc(-c4ccccc4)c3c2=O)SC1,train,5,0,1,82883 +pos,POS-C005459,CC1=Nn2c(nnc2-c2cnn(-c3ccccc3)c2N)SC1,train,16,0,2,59829 +pos,POS-C005460,CC1C(=O)N2CCCc3cc(NC(=O)c4ccccc4F)cc1c32,train,5,0,1,243431 +pos,POS-C005461,CC1C(=O)NCCN1C(=O)C1CCCN(C(=O)C2CC2)C1,train,5,0,1,112432 +pos,POS-C005462,CC1C(=O)NCCN1C(=O)c1ccc(Oc2ccccc2)cc1,train,8,0,1,210321 +pos,POS-C005464,CC1C(=O)OCC2=CCN3CCC(OC(=O)C(C)(O)C1(C)O)C23,train,5,0,1,152196 +pos,POS-C005465,CC1C(=O)OCC2=CC[N+]3([O-])CCC(OC(=O)C(C)(O)C1(C)O)C23,train,8,0,1,464316 +pos,POS-C005469,CC1C(OC(=O)c2ccccc2)C(O)C2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3O)C12,train,5,0,1,358280 +pos,POS-C005470,CC1C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3O)C12,train,8,0,1,498060 +pos,POS-C005471,CC1C(c2ccccc2)N(C)C(c2ccccc2)C(C)C1(C)O,train,8,0,1,323622 +pos,POS-C005473,CC1C2=CC(=O)OC2(O)CC2C1CCC1C(C)(C)CCC(O)C21C,train,5,0,1,301423 +pos,POS-C005474,CC1CC(=O)C2=C(C1)C1OC1C1(O)C2C(=O)c2cccc(O)c2C1O,train,5,0,1,247827 +pos,POS-C005479,CC1CC(=O)C2C(O)(C1)CC(O)C13OC21C(=O)c1cccc(O)c1C3O,train,5,0,1,534266 +pos,POS-C005481,CC1CC(=O)Nc2cc(C(=O)O)ccc2N1,train,5,0,1,13347 +pos,POS-C005482,CC1CC(=O)Nc2ccccc2N1C(=O)Cc1ccc(Cl)cc1,train,5,0,1,528502 +pos,POS-C005483,CC1CC(=O)[C@]2(O)C(C(=O)OCCc3ccc(O)c(O)c3)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12,train,5,0,1,370634 +pos,POS-C005485,CC1CC(=O)c2cnc(N3CCN(Cc4ccccc4)CC3)nc2C1,train,5,0,1,539894 +pos,POS-C005488,CC1CC(C(=O)N=S(=O)(c2ccccc2)c2ccccc2)CCO1,train,8,0,1,257585 +pos,POS-C005489,CC1CC(C(=O)NC2CCCN(S(C)(=O)=O)C2)CCO1,train,8,0,1,53667 +pos,POS-C005490,CC1CC(C(=O)Nc2nc(-c3ccccc3F)co2)CCO1,train,8,0,1,130534 +pos,POS-C005492,CC1CC(C(=O)O)c2ccccc2N1,train,8,0,1,14597 +pos,POS-C005493,CC1CC(C)(C)CC2(C1)NC(=O)N(CC(=O)NC(C)(CO)C1CC1)C2=O,train,5,0,1,272681 +pos,POS-C005494,CC1CC(C)C(C(=O)N2CCC3(CNC(=O)C3)C2)O1,train,8,0,1,511393 +pos,POS-C005495,CC1CC(C)C(C(=O)Nc2cc(C3CCCOC3)[nH]n2)O1,train,8,0,1,112387 +pos,POS-C005496,CC1CC(C)C(C(=O)Nc2n[nH]c3cc(F)ccc23)O1,train,8,0,1,65964 +pos,POS-C005497,CC1CC(C)CC(c2nc(C3(S(C)(=O)=O)CC3)no2)C1,train,5,0,1,77890 +pos,POS-C005498,CC1CC(C)CC2(C1)NC(=O)N(CC(=O)NC(C)C(O)c1ccc(F)cc1)C2=O,train,5,0,1,323967 +pos,POS-C005500,CC1CC(C)CN(C(=O)C2CCCN(S(C)(=O)=O)C2)C1,train,8,0,1,511845 +pos,POS-C005501,CC1CC(C)CN(C(=O)C2CCCc3sc(NC(=O)c4ccc5c(c4)OCO5)nc32)C1,train,8,0,1,547609 +pos,POS-C005502,CC1CC(C)CN(C(=O)C2c3ccccc3Oc3ccccc32)C1,train,8,0,1,316439 +pos,POS-C005503,CC1CC(C)CN(C(=O)CCCOc2ccc(Cl)cc2Cl)C1,train,8,0,1,526075 +pos,POS-C005504,CC1CC(C)CN(C(=O)CSC2=Nc3ccccc3C3=NC(C(C)C)C(=O)N23)C1,train,6,0,1,343361 +pos,POS-C005507,CC1CC(C)CN(C(C)(C)CNC(=O)NCc2cccnc2)C1,train,8,0,1,237782 +pos,POS-C005508,CC1CC(C)CN(C(C)(C)CNC(=O)c2ncnc3nc[nH]c23)C1,train,8,0,1,196114 +pos,POS-C005509,CC1CC(C)CN(CC(O)COc2ccc(-c3ccccc3)cc2)C1,train,8,0,1,491049 +pos,POS-C005510,CC1CC(C)CN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2CCN2CCOCC2)C1,train,8,0,1,327212 +pos,POS-C005512,CC1CC(C)CN(S(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)C1,train,8,0,1,540330 +pos,POS-C005513,CC1CC(C)CN(S(=O)(=O)c2ccc3c(c2)OCCO3)C1,train,8,0,1,109675 +pos,POS-C005514,CC1CC(C)CN(c2cnn(Cc3ccc(F)cc3)c(=O)c2Cl)C1,train,13,0,2,220034 +pos,POS-C005518,CC1CC(C)N(C(=O)C2CCC(C(=O)O)CC2)C1,train,8,0,1,511613 +pos,POS-C005519,CC1CC(CC(C)C(=O)Nc2cc(Cl)ccc2Cl)C(=O)O1,train,5,0,1,94994 +pos,POS-C005520,CC1CC(CN)CN1C(=O)Cc1ccc(-c2ccccc2)cc1,train,5,0,1,292172 +pos,POS-C005521,CC1CC(CNC(=O)NCC2CCN(CC(O)c3ccccc3)CC2)CCO1,train,8,0,1,347018 +pos,POS-C005522,CC1CC(CO)CN(C(=O)C(=O)NC2CC(C)(C)c3ccccc32)C1,train,5,0,1,298813 +pos,POS-C005523,CC1CC(N)CCN1Cc1cc(-c2ccccc2)n[nH]1,train,8,0,1,520624 +pos,POS-C005524,CC1CC(N2CCCC2)CN1S(=O)(=O)c1occc1Br,train,8,0,1,49766 +pos,POS-C005525,CC1CC(NC(=O)CCn2c(=O)oc3ccccc32)CC(C)(C)C1,train,16,0,1,268439 +pos,POS-C005526,CC1CC(NC(=O)Cc2ccc(Br)cc2)CC(C)(C)C1,train,8,0,1,192111 +pos,POS-C005527,CC1CC(NC(=O)Cc2coc3ccccc23)CC(C)O1,train,8,0,1,185390 +pos,POS-C005528,CC1CC(NC(=O)NCc2cccc(C(=O)O)c2)C(C)O1,train,5,0,1,105953 +pos,POS-C005529,CC1CC(NC(=O)Nc2cnc(C(C)(C)C)nc2)C1,train,8,0,1,77997 +pos,POS-C005532,CC1CC(NS(=O)(=O)c2cc3c4c(c2)CCN4C(=O)CC3)CC(C)(C)C1,train,5,0,1,298924 +pos,POS-C005533,CC1CC(NS(=O)(=O)c2cccc(N3C[C@H]4COC[C@H]4C3)n2)C1,train,5,0,1,150851 +pos,POS-C005536,CC1CC(O)C2(C)C(C(=O)O)=CCCC2C1(C)CCc1ccoc1,train,3,0,1,299799 +pos,POS-C005537,CC1CC(OC2OC(COC(=O)/C=C/c3ccc(O)cc3)C(OC(=O)/C=C/c3ccc(O)cc3)C(O)C2O)Cc2cc(O)cc(O)c21,train,5,0,1,414947 +pos,POS-C005538,CC1CC(OCC(O)CN2CCN(c3ccccc3F)CC2)CC(C)(C)C1,train,8,0,1,346974 +pos,POS-C005539,CC1CC(n2nnc3c2CN(C(=O)C(C)C)CC3)C1,train,8,0,1,77965 +pos,POS-C005540,CC1CC1C(=O)N1CCCCC1C(=O)O,train,8,0,1,18273 +pos,POS-C005542,CC1CC1C(=O)Nc1ccc(C(=O)N=S(C)(C)=O)cc1,train,5,0,1,510603 +pos,POS-C005543,CC1CC1C(=O)Nc1ccc(C(=O)O)cc1,train,8,0,1,25925 +pos,POS-C005545,CC1CC1NC(=O)CCCc1nc2ccccc2c(=O)[nH]1,train,8,0,1,137772 +pos,POS-C005547,CC1CC2CCCCC2N1C(=O)c1scc2c1OCCO2,train,8,0,1,147242 +pos,POS-C005548,CC1CC2CN(c3ncnc4c3cnn4C)CC2N1c1nccc(C(F)(F)F)n1,train,5,0,1,473561 +pos,POS-C005549,CC1CCC(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C2CCC(O)CC2)CC1,train,5,0,1,382239 +pos,POS-C005550,CC1CCC(C(=O)O)C(C)N1,train,5,0,1,501994 +pos,POS-C005551,CC1CCC(C(=O)O)NC1C,train,8,0,1,501917 +pos,POS-C005552,CC1CCC(C(C)C)C(N)(C(=O)O)C1,train,8,0,1,19253 +pos,POS-C005553,CC1CCC(C(C)C)C(N)C1,train,10,0,1,447337 +pos,POS-C005554,CC1CCC(C(C)C)C(OC(=O)NC(C)c2ccccc2)C1,train,5,0,1,272185 +pos,POS-C005555,CC1CCC(C(C)C)C(OCC(O)CN2CCOCC2)C1,train,16,0,1,197933 +pos,POS-C005557,CC1CCC(C)N1CC(=O)O,train,8,0,1,501925 +pos,POS-C005558,CC1CCC(N(C)C(=O)CS(=O)(=O)c2ccc(O)cc2)CC1,train,5,0,1,152065 +pos,POS-C005562,CC1CCC(N2CC(C(=O)O)CC2=O)CC1,train,8,0,1,32362 +pos,POS-C005563,CC1CCC(N2CCCn3c2nc2c3c(=O)n(C)c(=O)n2C)CC1,train,5,0,1,194999 +pos,POS-C005565,CC1CCC(NC(=O)C2CC=CCC2C(=O)O)CC1,train,8,0,1,113241 +pos,POS-C005567,CC1CCC(NC(=O)CN2CCN(C(=O)c3cc(F)c[nH]c3=O)CC2)CC1,train,8,0,1,270008 +pos,POS-C005568,CC1CCC(NC(=O)CN2CCN(c3ncnc4c3nnn4C)CC2)CC1,train,8,0,1,237173 +pos,POS-C005569,CC1CCC(NS(=O)(=O)c2ccc3c(c2)c(=O)n(CC(=O)N2CCCC2)c(=O)n3C)CC1,train,5,0,1,345313 +pos,POS-C005570,CC1CCC(Nc2c(-c3cccc(F)c3)nc3ncccn23)CC1,train,16,0,2,255397 +pos,POS-C005571,CC1CCC(O)(c2nc(CS(=O)(=O)NC3CC3)no2)CC1,train,5,0,1,52178 +pos,POS-C005574,CC1CCC/C=C/C(=O)c2c(O)cc(O)cc2CC(=O)O1,train,5,0,1,136279 +pos,POS-C005576,CC1CCC2(CC1)C(Nc1cccc(Cl)c1)=NC(=S)N2CC#N,train,5,0,1,174248 +pos,POS-C005577,CC1CCC2(CO)C(C(=O)O)=CCCC2C1(C)CCC(CO)CCO,train,5,0,1,541128 +pos,POS-C005578,CC1CCC2(NC1)OC1C(=O)C3C4CCC5CC(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CCC5(C)C4CCC3(C)C1C2C,train,8,0,1,419249 +pos,POS-C005579,CC1CCC2(NC1)OC1C(O)C3C4CCC5CC(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CCC5(C)C4CCC3(C)C1C2C,train,6,0,1,555919 +pos,POS-C005581,CC1CCC2(OC1)OC1CC3C4CCC5C[C@@H](O[C@@H]6O[C@H](CO[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)C4CC[C@]3(C)C1C2C,train,5,0,1,418602 +pos,POS-C005582,CC1CCC2C(C(=O)O)=CC3CC(C)(C)CC132,train,5,0,1,111599 +pos,POS-C005583,CC1CCC2C(C)(C)C(O)C(O)CC2(C)C12Cc1c(O)cc(CO)c(C=O)c1O2,train,5,0,1,360440 +pos,POS-C005584,CC1CCC2C(C)(C)C(O)CCC2(C)C12Cc1c(O)cc3c(c1O2)C(N)=NC3,train,8,0,1,548139 +pos,POS-C005585,CC1CCC2C(C)(C)C(O)CCC2(C)C12Cc1c(O)cc3c(c1O2)CN(C(CCC(N)=O)C(=O)O)C3=O,train,8,0,1,400712 +pos,POS-C005586,CC1CCC2C(C)(C)C(O)CCC2(C)C12Cc1c(O)cc3c(c1O2)CN(C(CCCN=C(N)N)C(=O)O)C3=O,train,8,0,1,404246 +pos,POS-C005587,CC1CCC2C(C)(C)[C@@H](O)CC[C@]2(C)C12Cc1c(O)cc3c(c1O2)CN(C(CCC(=O)O)C(=O)O)C3=O,train,5,0,1,400662 +pos,POS-C005589,CC1CCC2C(C)C3CCC4C(CC5C4CC(=O)C4CCC(OC6OC(CO)C(O)C(O)C6O)CC45C)C3CN2C1,train,4,0,1,413520 +pos,POS-C005590,CC1CCCC(=O)N1c1ccc(N2CCC=C(N3CCOCC3)C2=O)cc1,train,16,0,1,323014 +pos,POS-C005591,CC1CCCC(C(=O)N2CCCC(O)(Cn3ccnn3)C2)C1,train,8,0,1,465142 +pos,POS-C005592,CC1CCCC(C(N)C(=O)O)C1,train,8,0,1,443294 +pos,POS-C005593,CC1CCCC(C)N1C(=O)COc1ccc(Br)cc1,train,8,0,1,105105 +pos,POS-C005594,CC1CCCC(C)N1C(=O)COc1ccc(C(=O)O)cc1,train,5,0,1,147433 +pos,POS-C005595,CC1CCCC(C)N1C(=O)CSc1nnc(-c2ccccc2)n1N,train,8,0,1,470649 +pos,POS-C005596,CC1CCCC(C)N1C(=O)c1cc(-c2ccccc2Cl)on1,train,8,0,1,174015 +pos,POS-C005598,CC1CCCC(C)N1C(=O)c1ccc(C(=O)N2C(C)CCCC2C)cc1,train,8,0,1,346089 +pos,POS-C005600,CC1CCCC(C)N1Cc1ccc(C(=O)O)s1,train,16,0,1,50711 +pos,POS-C005601,CC1CCCC(C)N1S(=O)(=O)c1cccc2cccnc12,train,8,0,1,142301 +pos,POS-C005602,CC1CCCC(N)(C(=O)O)C1,train,5,0,1,502004 +pos,POS-C005603,CC1CCCC(NC(=O)C2CCCN(C(=O)c3cc4sccc4n3C)C2)C1C,train,5,0,1,345711 +pos,POS-C005604,CC1CCCC(NC(=O)CCCn2nnc3ccccc3c2=O)C1C,train,10,0,1,269088 +pos,POS-C005605,CC1CCCC(NC(=O)CN2CCN(CCC3CCOC3)CC2)C1,train,8,0,1,273260 +pos,POS-C005606,CC1CCCC(NC(=O)C[S+]([O-])c2n[nH]c(C3CC3)n2)C1C,train,8,0,1,113867 +pos,POS-C005607,CC1CCCC(NC(=O)c2cc3sc(Cl)cc3n2C)C1C,train,5,0,1,144827 +pos,POS-C005608,CC1CCCC(O)(CNC(=O)C2CCC(=O)N2)C1,train,5,0,1,52763 +pos,POS-C005609,CC1CCCC(SCC(O)C(=O)O)CC(=O)c2c(O)cc(O)cc2CC(=O)O1,train,5,0,1,266433 +pos,POS-C005610,CC1CCCC1NC(=O)N1CCC(Nc2ccc3nccn3n2)C1,train,8,0,1,193524 +pos,POS-C005611,CC1CCCCC1(N)C(=O)O,train,8,0,1,502017 +pos,POS-C005612,CC1CCCCC12NC(=O)N(CC(=O)NC1CCCC1)C2=O,train,13,0,1,464937 +pos,POS-C005613,CC1CCCCC1CC(=O)N1CCC(C#N)(c2ccccn2)CC1,train,8,0,1,540446 +pos,POS-C005614,CC1CCCCC1CC(=O)N1CCCC(Cc2nn[nH]n2)C1,train,8,0,1,154653 +pos,POS-C005615,CC1CCCCC1CCNC(=O)NC1CCCC(S(C)(=O)=O)C1,train,8,0,1,197870 +pos,POS-C005616,CC1CCCCC1CNC(=O)c1noc2c1CCCC2,train,8,0,1,520929 +pos,POS-C005617,CC1CCCCC1NC(=O)C1CN(c2cc(-n3ccnc3)ncn2)C1,train,12,0,2,232313 +pos,POS-C005619,CC1CCCCC1NC(=O)CSc1nnc(-c2ccccc2)n1N,train,8,0,1,470624 +pos,POS-C005620,CC1CCCCC1NC(=O)c1cc2c(ccc3ccccc32)oc1=O,train,5,0,1,311942 +pos,POS-C005621,CC1CCCCCN1C(=O)c1cc(-c2ccco2)n2cnc(C(N)=O)c2n1,train,6,0,1,257348 +pos,POS-C005624,CC1CCCCN1C(=O)CSc1nnc(-c2ccc(F)cc2)o1,train,8,0,1,134254 +pos,POS-C005626,CC1CCCCN1C(=O)Cn1cc(COc2cc(F)cc(F)c2)nn1,train,8,0,1,178960 +pos,POS-C005627,CC1CCCCN1C(=O)N(CCC(=O)O)C1CC1,train,5,0,1,52735 +pos,POS-C005628,CC1CCCCN1C(=O)c1ccc(S(=O)(=O)N2CCCCC2C)cc1,train,5,0,1,271300 +pos,POS-C005629,CC1CCCCN1C(=O)c1cccc(COc2ccccc2Cl)c1,train,16,0,1,286206 +pos,POS-C005630,CC1CCCCN1C(=O)c1nn(C)cc1I,train,8,0,1,17284 +pos,POS-C005631,CC1CCCCN1CC(=O)Nc1ccc(F)c(NC(=O)c2cnn(C)c2C(F)F)c1,train,20,0,1,539735 +pos,POS-C005632,CC1CCCCN1CCCCOc1ccccc1Br,train,8,0,1,152233 +pos,POS-C005637,CC1CCCCN1S(=O)(=O)c1ccc(CCN)cc1,train,8,0,1,77882 +pos,POS-C005638,CC1CCCCN1S(=O)(=O)c1ccccc1C(=O)O,train,8,0,1,48137 +pos,POS-C005639,CC1CCCCN1c1cc(C(=O)O)ccn1,train,8,0,1,29169 +pos,POS-C005641,CC1CCCCN1c1nc(-c2ccccc2)nc2ccccc12,train,6,0,1,284775 +pos,POS-C005642,CC1CCCN(C(=O)C(C)Sc2nc(-c3ccccc3)cc(C(F)(F)F)n2)C1,train,16,0,1,286386 +pos,POS-C005643,CC1CCCN(C(=O)C(Cc2cn(-c3cncc(C(=O)O)c3)nn2)C2CC2)C1,train,8,0,1,295603 +pos,POS-C005644,CC1CCCN(C(=O)C2CCCN(c3cnc4nccnc4c3)C2)C1,train,8,0,1,267603 +pos,POS-C005645,CC1CCCN(C(=O)C2CCCOC2)C1C(=O)O,train,5,0,1,52545 +pos,POS-C005648,CC1CCCN(C(=O)Cc2csc(NCC(F)F)n2)C1C,train,8,0,1,76483 +pos,POS-C005649,CC1CCCN(C(=O)Cc2csc(SCCN(C)C)n2)C1C,train,8,0,1,154614 +pos,POS-C005650,CC1CCCN(C(=O)Cn2c(-c3nonc3N)nc3ccccc32)C1,train,8,0,1,181681 +pos,POS-C005651,CC1CCCN(C(=O)NC2CC(=O)N(c3ccc(Cl)cc3)C2)C1,train,5,0,1,185920 +pos,POS-C005652,CC1CCCN(C(=O)c2ccc(COc3ccccc3Cl)o2)C1,train,8,0,1,530037 +pos,POS-C005653,CC1CCCN(C(=O)c2cccc(-n3cc[nH]c3=O)c2)CC1,train,8,0,1,183011 +pos,POS-C005654,CC1CCCN(C(=O)c2cccc3ncn(C)c23)C1,train,6,0,1,459055 +pos,POS-C005655,CC1CCCN(C(=O)c2ccccc2NC(=O)c2ccco2)C1,train,5,0,1,217472 +pos,POS-C005656,CC1CCCN(C(=O)c2nc3ccccn3c2-c2ccsc2)C1,train,7,0,1,214221 +pos,POS-C005658,CC1CCCN(C(C)CS(=O)(=O)c2ccc3ccccc3c2)C1,train,8,0,1,267930 +pos,POS-C005659,CC1CCCN(CC(O)COc2ccc3c(c2)CCC3)C1,train,16,0,2,236428 +pos,POS-C005662,CC1CCCN(CCNC(=O)c2c(N)nn3ccccc23)C1,train,8,0,1,151301 +pos,POS-C005665,CC1CCCN(S(=O)(=O)c2cc(-c3nnc(C4CC4)o3)co2)C1,train,5,0,1,103455 +pos,POS-C005666,CC1CCCN(S(=O)(=O)c2cc(C(=O)O)n(C)c2)C1,train,8,0,1,31459 +pos,POS-C005668,CC1CCCN(S(=O)(=O)c2cnn(Cc3ccccc3)c2)C1,train,16,0,1,519918 +pos,POS-C005669,CC1CCCN(c2cc(C(=O)O)ccn2)C1,train,8,0,1,29177 +pos,POS-C005670,CC1CCCN(c2ccc(-c3noc(CN4CCC5(CC4)OCCO5)n3)cn2)C1,train,8,0,1,325418 +pos,POS-C005671,CC1CCCN(c2nc3nonc3nc2Nc2ccc3c(c2)OCO3)C1,train,5,0,1,173409 +pos,POS-C005675,CC1CCCc2c1nc(N)c(C#N)c2-c1ccc2c(c1)OCO2,train,7,0,1,206997 +pos,POS-C005678,CC1CCCc2ncc(C(=O)O)n21,train,8,0,1,441182 +pos,POS-C005679,CC1CCCn2c(CC(=O)O)cnc21,train,8,0,1,502993 +pos,POS-C005680,CC1CCN(C(=O)C(=O)N2CCc3c(nc[nH]c3=O)C2)CC1,train,8,0,1,106627 +pos,POS-C005681,CC1CCN(C(=O)C(=O)NCC(C)(O)CN2CCOCC2)CC1,train,8,0,1,155232 +pos,POS-C005682,CC1CCN(C(=O)C2=NN(C)c3ccccc3S2(=O)=O)CC1,train,5,0,1,459325 +pos,POS-C005683,CC1CCN(C(=O)C2CCCN(C(=O)c3nnc(C(=O)Nc4ccc(F)cc4)s3)C2)CC1,train,8,0,1,340690 +pos,POS-C005685,CC1CCN(C(=O)C2CCN(C(=O)Nc3cccc(-c4ccc5c(c4)CCO5)c3)CC2)CC1,train,8,0,1,395039 +pos,POS-C005686,CC1CCN(C(=O)C2c3ccccc3CCN2CC(=O)NCC2CCCCC2)CC1,train,8,0,1,382478 +pos,POS-C005687,CC1CCN(C(=O)CCNS(=O)(=O)c2ccc(Cl)cc2)CC1,train,5,0,1,514583 +pos,POS-C005688,CC1CCN(C(=O)CN(c2cccc(F)c2)S(C)(=O)=O)CC1,train,8,0,1,108051 +pos,POS-C005689,CC1CCN(C(=O)CN(c2ccccc2Cl)S(C)(=O)=O)CC1,train,8,0,1,514596 +pos,POS-C005690,CC1CCN(C(=O)CN2CCCC2(C)C(=O)O)CC1,train,5,0,1,79035 +pos,POS-C005691,CC1CCN(C(=O)CN2CCN(c3ccc4c(c3)OCO4)C2=O)CC1,train,8,0,1,531108 +pos,POS-C005692,CC1CCN(C(=O)CNC(=O)c2c[nH]c3ccccc3c2=O)C1,train,8,0,1,175494 +pos,POS-C005693,CC1CCN(C(=O)COc2cccc(CN)c2)CC1,train,5,0,1,110127 +pos,POS-C005695,CC1CCN(C(=O)CSc2ccc(-c3cccnc3)nn2)CC1,train,5,0,1,181426 +pos,POS-C005698,CC1CCN(C(=O)CSc2ncnc3sc4c(c23)CCC(C)C4)CC1,train,8,0,1,267460 +pos,POS-C005699,CC1CCN(C(=O)Cc2csc3nc(-c4ccccc4)cn23)CC1,train,13,0,1,256641 +pos,POS-C005701,CC1CCN(C(=O)Cn2cnc3c(cnn3CCO)c2=O)CC1,train,8,0,1,460138 +pos,POS-C005702,CC1CCN(C(=O)Cn2nnc3sc4c(c3c2=O)CCCC4)CC1,train,8,0,1,188316 +pos,POS-C005703,CC1CCN(C(=O)Cn2nnnc2-c2ccc(Cl)cc2)CC1,train,5,0,1,98501 +pos,POS-C005704,CC1CCN(C(=O)N2CCN(C(=O)c3ccco3)CC2)CC1,train,8,0,1,150758 +pos,POS-C005705,CC1CCN(C(=O)N2CCN(S(=O)(=O)N(C)C)CC2)CC1,train,8,0,1,53937 +pos,POS-C005707,CC1CCN(C(=O)N2CCN(c3ccc(F)cc3)CC2)CC1,train,8,0,1,192248 +pos,POS-C005709,CC1CCN(C(=O)NCc2nccc(C(F)(F)F)n2)CC1(C)C,train,8,0,1,107897 +pos,POS-C005710,CC1CCN(C(=O)Nc2cc(C(C)(C)C)nn2C)CC12CCC2,train,8,0,1,237774 +pos,POS-C005711,CC1CCN(C(=O)Nc2ccc(C3=NNC(=O)CO3)cc2)CC1(C)C,train,8,0,1,231635 +pos,POS-C005712,CC1CCN(C(=O)Nc2ccn(CCc3ccncc3)n2)CC12CCC2,train,8,0,1,298082 +pos,POS-C005713,CC1CCN(C(=O)Nc2cnn(CC(F)F)c2)CCS1(=O)=O,train,5,0,1,31232 +pos,POS-C005714,CC1CCN(C(=O)Nc2cnn(Cc3ccccn3)c2)CC12CCC2,train,5,0,1,267542 +pos,POS-C005716,CC1CCN(C(=O)c2cc(-c3ccc4c(c3)OCCO4)nc3c2cnn3C(C)C)C1,train,8,0,1,356119 +pos,POS-C005718,CC1CCN(C(=O)c2cc(Cl)ccc2NC(=O)c2ccco2)CC1,train,5,0,1,212520 +pos,POS-C005719,CC1CCN(C(=O)c2cc(N3CCNC3=O)ccc2Cl)CC1O,train,5,0,1,141390 +pos,POS-C005720,CC1CCN(C(=O)c2cc(NC(=O)COc3ccc(Cl)cc3)c(=O)n(C)c2)CC1,train,5,0,1,316846 +pos,POS-C005721,CC1CCN(C(=O)c2cc(S(=O)(=O)N(C)CC(=O)NC(C)C)cn2C)CC1,train,5,0,1,237912 +pos,POS-C005722,CC1CCN(C(=O)c2cc3c(s2)CCC(C(=O)NCc2cccnc2)C3)CC1,train,8,0,1,342022 +pos,POS-C005723,CC1CCN(C(=O)c2cc3c(s2)CCC(C(=O)Nc2ccc4c(c2)OCCO4)C3)CC1,train,5,0,1,368793 +pos,POS-C005727,CC1CCN(C(=O)c2cccc(NC(=O)c3cccs3)c2)CC1,train,8,0,1,217265 +pos,POS-C005729,CC1CCN(C(=O)c2ccccc2N(C)S(C)(=O)=O)CC1,train,8,0,1,110353 +pos,POS-C005730,CC1CCN(C(=O)c2ccccc2NC(=O)C2CCCCC2)CC1,train,5,0,1,540548 +pos,POS-C005732,CC1CCN(C(CNC(=O)N2CCC(O)C(C)(C)C2)c2cccs2)CC1,train,8,0,1,302073 +pos,POS-C005733,CC1CCN(C(CNC(=O)c2ccc3c(c2)CCCN3S(C)(=O)=O)C(C)C)CC1,train,8,0,1,347030 +pos,POS-C005734,CC1CCN(C(CNC(=O)c2ccccc2Cn2cncn2)c2ccccc2)CC1,train,8,0,1,369479 +pos,POS-C005736,CC1CCN(C2CCC(NC(=O)C(Cc3ccccc3)NC(N)=O)CC2)CC1,train,8,0,1,346716 +pos,POS-C005738,CC1CCN(CC(=O)N2c3ccccc3Sc3ccccc32)CC1,train,8,0,1,287387 +pos,POS-C005739,CC1CCN(CC(=O)Nc2cc(Cl)cc(Cl)c2)CC1,train,8,0,1,70743 +pos,POS-C005740,CC1CCN(CC(=O)Nc2cc(Cl)ccc2Cl)CC1,train,5,0,1,70738 +pos,POS-C005741,CC1CCN(CC(=O)Nc2sc3c(c2C#N)C(C)CCC3)CC1,train,8,0,1,233440 +pos,POS-C005742,CC1CCN(CC(=O)O)CC1,train,8,0,1,501962 +pos,POS-C005743,CC1CCN(CC(C)OC(=O)c2ccc3c(c2)OCCO3)CC1,train,8,0,1,234326 +pos,POS-C005744,CC1CCN(CC(O)COc2ccc3ccccc3c2)CC1,train,8,0,1,535976 +pos,POS-C005745,CC1CCN(CC2CCCN(C(=O)CNC(=O)COc3ccccc3)C2)CC1,train,8,0,1,491286 +pos,POS-C005746,CC1CCN(CCCC(=O)c2ccc(F)cc2)CC1,train,8,0,1,463828 +pos,POS-C005747,CC1CCN(CCCNC(=O)C2CCc3sc(C(=O)N(C)C)cc3C2)CC1,train,8,0,1,327031 +pos,POS-C005748,CC1CCN(CCNC(=O)c2nc(CCS(=O)(=O)c3ccccc3)no2)CC1,train,8,0,1,480853 +pos,POS-C005749,CC1CCN(CCNS(=O)(=O)c2ccccc2-c2nc(-c3ccccc3)no2)CC1,train,8,0,1,341258 +pos,POS-C005751,CC1CCN(Cc2csc(N3CCN(C(=O)CCCc4ccccc4)CC3)n2)CC1,train,8,0,1,372108 +pos,POS-C005752,CC1CCN(Cc2nnc(SCC(=O)c3cccs3)o2)CC1,train,13,0,1,514201 +pos,POS-C005753,CC1CCN(Cc2nnc(SCc3ccc(Cl)cc3)o2)CC1,train,8,0,1,141413 +pos,POS-C005754,CC1CCN(Cc2nnc3n2N=C(c2ccc(F)cc2)CS3)CC1,train,8,0,1,179559 +pos,POS-C005758,CC1CCN(S(=O)(=O)N2CCN(c3ccc(Br)cn3)CC2)CC1,train,5,0,1,111993 +pos,POS-C005759,CC1CCN(S(=O)(=O)NC2CCN(c3ccccc3)C2=O)CC1,train,8,0,1,150835 +pos,POS-C005762,CC1CCN(S(=O)(=O)c2cc(C(=O)N3CCN(c4ccccc4F)CC3)n(C)c2)CC1,train,8,0,1,344171 +pos,POS-C005763,CC1CCN(S(=O)(=O)c2cc(C(=O)NCc3ccc(Br)cc3)n(C)c2)CC1,train,5,0,1,263638 +pos,POS-C005765,CC1CCN(S(=O)(=O)c2ccc(-c3nnc(C(C)C)o3)o2)CC1,train,5,0,1,108885 +pos,POS-C005766,CC1CCN(S(=O)(=O)c2ccc(C(=O)O)cc2)CC1,train,5,0,1,48152 +pos,POS-C005767,CC1CCN(S(=O)(=O)c2ccc3c(ccn3CCC(=O)N3CCN(c4ccccn4)CC3)c2)CC1,train,8,0,1,388611 +pos,POS-C005768,CC1CCN(c2cc(C(=O)O)ccn2)C1,train,8,0,1,15656 +pos,POS-C005769,CC1CCN(c2cc(N)c(C(=O)c3ccc(Cl)cc3)s2)CC1,train,6,0,1,174122 +pos,POS-C005770,CC1CCN(c2cc(N)cc(C(=O)c3ccc(Cl)cc3)c2)CC1,train,16,0,2,254812 +pos,POS-C005771,CC1CCN(c2ccc(-c3noc(CN4C(=O)COc5ccccc54)n3)cc2)CC1,train,6,0,1,492337 +pos,POS-C005772,CC1CCN(c2ccc(-c3noc(CN4CCN(c5ccccc5F)CC4)n3)cn2)CC1,train,8,0,1,369367 +pos,POS-C005773,CC1CCN(c2ccc(C(=O)Nc3cnn(CC4CCCO4)c3)cn2)CC1,train,8,0,1,298132 +pos,POS-C005774,CC1CCN(c2ccc(C(=O)O)cn2)CC1,train,8,0,1,29161 +pos,POS-C005775,CC1CCN(c2ccc(CNC(=O)N3CCC(O)CC3)cn2)CC1,train,8,0,1,532068 +pos,POS-C005776,CC1CCN(c2ccc(N3CCN(C(=O)c4cccs4)CC3)nn2)CC1,train,6,0,1,535938 +pos,POS-C005777,CC1CCN(c2ccc(NC(=O)c3ccc(CN4CCOCC4)cc3)cc2C(F)(F)F)CC1,train,8,0,1,379765 +pos,POS-C005779,CC1CCN(c2ccccc2NC(=O)COc2ccccc2)CC1,train,5,0,1,292392 +pos,POS-C005781,CC1CCN(c2cnn(CC(=O)Nc3cccc(Cl)c3F)c(=O)c2Cl)CC1,train,5,0,1,529482 +pos,POS-C005782,CC1CCN(c2nc(C(=O)N3CCN(Cc4ccccc4)CC3)nc3c2cnn3C)CC1,train,15,0,1,371146 +pos,POS-C005785,CC1CCN(c2ncc(C#N)c(NC(=O)CN3CCN(c4ccccc4)CC3)n2)CC1,train,8,0,1,359077 +pos,POS-C005786,CC1CCN(c2ncnc3c2nnn3Cc2ccccc2)CC1,train,7,0,1,181523 +pos,POS-C005788,CC1CCN(c2nnc(-c3nc(C4CC4)no3)c3ccccc23)CC1,train,8,0,1,257055 +pos,POS-C005789,CC1CCN2CC34CC5(C(=O)Nc6c5ccc5c6C(=O)CC(C)(C)O5)C(C)(C)C3CC12C(=O)N4C,train,4,0,1,400101 +pos,POS-C005791,CC1CCNC(=O)C1NC(=O)COc1ccc(C(N)=O)cc1,train,5,0,1,103266 +pos,POS-C005792,CC1CCNC(C(=O)O)C1,train,8,0,1,501214 +pos,POS-C005793,CC1CCNC1C(=O)O,train,8,0,1,500791 +pos,POS-C005796,CC1CCOCCN1C(=O)c1ccc(N2CCNC2=O)cc1,train,8,0,1,145410 +pos,POS-C005797,CC1CCOCCN1C(=O)c1ccnc(-n2cccn2)c1,train,8,0,1,100038 +pos,POS-C005798,CC1CCOCCN1C(=O)c1cn(Cc2ccccn2)nn1,train,5,0,1,103812 +pos,POS-C005799,CC1CCOCCN1C(=O)c1coc2c1C(=O)NCC(C)(C)C2,train,8,0,1,192864 +pos,POS-C005800,CC1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O)C[C@@H](O)[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C,train,5,0,1,396909 +pos,POS-C005801,CC1CCc2[nH]nc(C(=O)O)c2C1,train,6,0,1,441088 +pos,POS-C005802,CC1CCc2c(C(=O)NNC(=S)NC3CCCCC3)csc2C1,train,5,0,1,194872 +pos,POS-C005803,CC1CCc2c(N3CCC(O)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23,train,11,0,1,534394 +pos,POS-C005804,CC1CCc2c(sc(NC(=O)C3CC3)c2C(=O)OC(C)C)C1,train,5,0,1,191836 +pos,POS-C005805,CC1CCc2c(sc(NC(=O)CSc3ncn[nH]3)c2C#N)C1,train,8,0,1,64672 +pos,POS-C005807,CC1CCc2c(sc3ncn(Cc4ccc(Cl)cc4)c(=O)c23)C1,train,5,0,1,205750 +pos,POS-C005808,CC1CCc2c(sc3ncnc(N4CCCCCC4)c23)C1,train,5,0,1,190846 +pos,POS-C005811,CC1CCc2cc(F)ccc2N1C(=O)C12CCC(C)(C(=O)O1)C2(C)C,train,5,0,1,292134 +pos,POS-C005812,CC1CCc2cc(F)ccc2N1C(=O)COc1ccccc1F,train,9,0,1,206064 +pos,POS-C005813,CC1CCc2cc(F)ccc2N1C(=O)c1cccc(C(F)(F)F)c1,train,5,0,1,472013 +pos,POS-C005814,CC1CCc2ccccc2N1C(=O)CNc1ccc2c(c1)C(=O)NCC2,train,8,0,1,487349 +pos,POS-C005815,CC1CCc2nc(C(=O)O)cn2C1,train,6,0,1,441034 +pos,POS-C005817,CC1CCc2nc(NC(=O)C3CCCCC3C(=O)O)sc2C1,train,5,0,1,148481 +pos,POS-C005819,CC1CCc2nn(CC(=O)Nc3ccc4c(c3)OCO4)c(=O)cc2C1,train,5,0,1,214006 +pos,POS-C005821,CC1CCc2sc(NC(=O)c3c(F)cccc3F)c(C#N)c2C1,train,4,0,1,159109 +pos,POS-C005822,CC1CCc2sc3nc(S)n(-c4ccccc4)c(=O)c3c2C1,train,5,0,1,164955 +pos,POS-C005824,CC1CCn2ncc(C(=O)O)c2C1,train,8,0,1,440970 +pos,POS-C005826,CC1CN(C(=O)C(C)c2ccccc2C(F)(F)F)c2cccnc2O1,train,8,0,1,206106 +pos,POS-C005830,CC1CN(C(=O)C2CCCc3sc(Nc4ccccc4)nc32)CCO1,train,8,0,1,261877 +pos,POS-C005831,CC1CN(C(=O)C2CN(C(=O)c3ccco3)c3ccccc3O2)CC(C)O1,train,8,0,1,483425 +pos,POS-C005832,CC1CN(C(=O)CCCNS(=O)(=O)c2ccc(F)cc2)CCO1,train,8,0,1,459914 +pos,POS-C005833,CC1CN(C(=O)CCCc2nc3ccccc3c(=O)[nH]2)Cc2ccccc21,train,8,0,1,335917 +pos,POS-C005834,CC1CN(C(=O)CCN2C(=O)c3ccccc3C2=O)CC(C)O1,train,8,0,1,524842 +pos,POS-C005835,CC1CN(C(=O)CCN2C(=O)c3ccccc3C2=O)Cc2ccccc21,train,5,0,1,308529 +pos,POS-C005837,CC1CN(C(=O)CCc2nc(C(C)C)no2)c2cccc(Cl)c2O1,train,8,0,1,178574 +pos,POS-C005838,CC1CN(C(=O)CCn2ccccc2=O)Cc2ccccc2O1,train,8,0,1,217371 +pos,POS-C005839,CC1CN(C(=O)CN2c3ccccc3N(C)S2(=O)=O)CC(C)O1,train,8,0,1,108877 +pos,POS-C005840,CC1CN(C(=O)CNC(=O)c2ccc(F)cc2F)CC(=O)N1C,train,5,0,1,95496 +pos,POS-C005842,CC1CN(C(=O)CSc2ccnc3c2c(=O)n(C)c(=O)n3C)CC(C)O1,train,8,0,1,188842 +pos,POS-C005843,CC1CN(C(=O)CSc2nc3ccccc3n2C)C1,train,8,0,1,69545 +pos,POS-C005844,CC1CN(C(=O)Cc2cccc3ccccc23)c2ccccc2NC1=O,train,8,0,1,331495 +pos,POS-C005846,CC1CN(C(=O)Cn2cc(NC(=O)NCC(C)(O)c3cccc(Cl)c3)cn2)CC(C)O1,train,8,0,1,323894 +pos,POS-C005847,CC1CN(C(=O)Cn2cc(SCC#N)c3ccccc32)CC(C)O1,train,7,0,1,220915 +pos,POS-C005848,CC1CN(C(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)CC(C)O1,train,5,0,1,460172 +pos,POS-C005852,CC1CN(C(=O)NCCc2cn(C)c3cc(F)ccc23)CC(=O)N1C,train,13,0,1,227159 +pos,POS-C005853,CC1CN(C(=O)NCc2ccc(-n3ccnc3)nc2)CC(c2ccccc2)O1,train,8,0,1,542481 +pos,POS-C005854,CC1CN(C(=O)NCc2ccc(C(N)=O)o2)CCN1CC(F)(F)F,train,5,0,1,454954 +pos,POS-C005855,CC1CN(C(=O)NCc2ccc(S(C)(=O)=O)cc2)CC(c2ccccc2)O1,train,5,0,1,292580 +pos,POS-C005857,CC1CN(C(=O)NCc2cccc(NS(C)(=O)=O)c2)CCCO1,train,5,0,1,112626 +pos,POS-C005858,CC1CN(C(=O)NCc2ccccc2OC2CCCC2)CC(=O)N1C,train,5,0,1,536359 +pos,POS-C005859,CC1CN(C(=O)N[C@@H](C)c2cncc(F)c2)CC1N1CCOCC1,train,5,0,1,526542 +pos,POS-C005861,CC1CN(C(=O)Nc2cccnc2-c2ccc(Cl)s2)CC2(CCOC2)O1,train,8,0,1,216228 +pos,POS-C005863,CC1CN(C(=O)OC(C)(C)C)CCN1C(=O)c1ccnc(OCC2CC2)c1,train,8,0,1,484974 +pos,POS-C005864,CC1CN(C(=O)c2c(O)cccc2F)CC2(CCOC2)O1,train,8,0,1,513891 +pos,POS-C005865,CC1CN(C(=O)c2cc3cc(Br)ccc3oc2=O)CC(C)O1,train,5,0,1,462073 +pos,POS-C005866,CC1CN(C(=O)c2cccc(N3CCCS3(=O)=O)c2)CCO1,train,7,0,1,106036 +pos,POS-C005867,CC1CN(C(=O)c2cccc(Oc3ccccn3)c2)CC(=O)N1C,train,8,0,1,213618 +pos,POS-C005868,CC1CN(C(=O)c2ccccc2)C(C)CN1C(=O)c1ccccc1,train,8,0,1,286996 +pos,POS-C005870,CC1CN(C(=O)c2cccn(C3CC3)c2=O)C(C)C(C)O1,train,8,0,1,148260 +pos,POS-C005871,CC1CN(C(=O)c2cccn(C3CC3)c2=O)c2ccccc21,train,8,0,1,209881 +pos,POS-C005872,CC1CN(C(=O)c2cccs2)CCN1C(=O)c1cccs1,train,8,0,1,457267 +pos,POS-C005873,CC1CN(C(=O)c2ccnc(N3CCC(C)C3)c2)C1,train,8,0,1,108168 +pos,POS-C005874,CC1CN(C(=O)c2ccnc3ccccc23)CCN1CC(F)(F)F,train,8,0,1,170719 +pos,POS-C005876,CC1CN(C(=O)c2cn(CC3CCC3)nn2)c2ncnn2C1,train,13,0,1,74477 +pos,POS-C005877,CC1CN(C(=O)c2cn[nH]c2-c2ccccc2)c2ccccc21,train,5,0,1,243610 +pos,POS-C005879,CC1CN(C(=O)c2cncnc2-c2ccccc2)CCO1,train,8,0,1,130802 +pos,POS-C005880,CC1CN(C(=O)c2cnn(-c3ccccc3)c2)CCN1,train,5,0,1,99949 +pos,POS-C005881,CC1CN(C(=O)c2csc(-c3ncccn3)n2)CC(=O)N1C,train,5,0,1,64473 +pos,POS-C005883,CC1CN(C(=O)c2nccnc2C(N)=O)CC(=O)N1C,train,5,0,1,450207 +pos,POS-C005884,CC1CN(C(=O)c2nn(C)c3c2CCCC3)CC1N1CCOCC1,train,8,0,1,532084 +pos,POS-C005885,CC1CN(C(C)(C)CNc2ncnc3ccc(F)cc23)CC(C)O1,train,8,0,1,232839 +pos,POS-C005887,CC1CN(C)CCC1N(C)C(=O)Nc1cnn(-c2ccccc2)n1,train,8,0,1,193495 +pos,POS-C005892,CC1CN(C2CCCCC2)c2nc3c(c(=O)n(CCN4CCCCC4)c(=O)n3C)n2C1,train,5,0,1,493386 +pos,POS-C005893,CC1CN(CC(=O)Nc2ccccc2N2CCCC2=O)CCCO1,train,8,0,1,233200 +pos,POS-C005895,CC1CN(CC(=O)Nc2sc3c(c2C#N)CCCC3)CC(C)O1,train,8,0,1,189919 +pos,POS-C005896,CC1CN(CC(=O)Nc2sc3c(c2C(N)=O)CCC3)CC(C)O1,train,7,0,1,150917 +pos,POS-C005897,CC1CN(CC(Cc2ccccc2)C(=O)NCC(=O)O)CC[C@]1(C)c1cccc(O)c1,train,5,0,1,495388 +pos,POS-C005901,CC1CN(CCNC(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3)c2)CCO1,train,8,0,1,323163 +pos,POS-C005902,CC1CN(CCOc2cccc(C(=O)O)c2)CC(c2ccccc2)O1,train,8,0,1,291250 +pos,POS-C005904,CC1CN(Cc2ccc(C(=O)O)cc2)CCO1,train,8,0,1,47688 +pos,POS-C005905,CC1CN(Cc2ccc(NC(=O)c3cccs3)cc2)CC(C)O1,train,8,0,1,475244 +pos,POS-C005907,CC1CN(Cc2nc(Cc3ccccc3)no2)CCN1,train,9,0,1,514469 +pos,POS-C005908,CC1CN(Cc2nc3c([nH]2)c(=O)n(C)c(=O)n3C)CC(C)O1,train,16,0,1,77284 +pos,POS-C005909,CC1CN(Cc2nnc(C3CC3)n2C)CCC1O,train,8,0,1,52922 +pos,POS-C005910,CC1CN(S(=O)(=O)c2cccc(-c3cn4cccnc4n3)c2)CC(C)O1,train,5,0,1,219278 +pos,POS-C005911,CC1CN(S(=O)(=O)c2cn(C)cn2)CCCO1,train,8,0,1,5572 +pos,POS-C005912,CC1CN(S(=O)(=O)c2cnc3ccsc3c2)CCO1,train,8,0,1,26727 +pos,POS-C005913,CC1CN(c2ccc(CNC(=O)NC3CC3)cn2)CCO1,train,8,0,1,111005 +pos,POS-C005914,CC1CN(c2ccc(NC(=O)c3ccc(N4CCOCC4)nc3)cn2)CC(C)O1,train,8,0,1,543636 +pos,POS-C005915,CC1CN(c2cccc(F)c2)CCN1C(=O)c1cn(C)c(=O)[nH]c1=O,train,8,0,1,175018 +pos,POS-C005916,CC1CN(c2nc(-c3ccc(Cl)cc3)nnc2-c2ccc(Br)cc2)CC(C)N1,train,5,0,1,309957 +pos,POS-C005918,CC1CN(c2ncccc2C(F)(F)F)CC1C(=O)O,train,8,0,1,449483 +pos,POS-C005919,CC1CN(c2ncnc3c2cnn3CCNC(=O)CCc2ccccc2)CC(C)O1,train,5,0,1,343628 +pos,POS-C005920,CC1CN(c2ncnc3sc4c(c23)CCCCC4)CC(C)O1,train,8,0,1,190749 +pos,POS-C005921,CC1CN(c2nnc(-c3ccccc3)n2CC2CCCO2)CCS1,train,8,0,1,232086 +pos,POS-C005922,CC1CN2CCCC2CN1C(=O)NCc1ccc2c(c1)OCCCO2,train,5,0,1,536380 +pos,POS-C005923,CC1CN=C2C=C(N3CCN(C(=O)NCc4cccc(F)c4)CC3)N=CN21,train,8,0,1,261665 +pos,POS-C005924,CC1CN=C2C=C(N3CCN(C(=O)Nc4ccc(C(F)(F)F)cc4)CC3)N=CN21,train,8,0,1,534382 +pos,POS-C005925,CC1CN=C2C=C(N3CCN(C(=O)c4cccc(OC(F)(F)F)c4)CC3)N=CN21,train,6,0,1,251781 +pos,POS-C005926,CC1CN=C2C=C(N3CCN(C(=O)c4ccco4)CC3)N=CN21,train,5,0,1,140104 +pos,POS-C005928,CC1CNCCC1CCC(=O)O,train,5,0,1,443302 +pos,POS-C005929,CC1CNc2c(cccc2S(=O)(=O)N[C@@H](CCCN=C(N)N)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O)C1,train,15,0,1,361035 +pos,POS-C005930,CC1CNc2ccccc2N(Cc2ccccc2Cl)C1=O,train,5,0,1,467391 +pos,POS-C005932,CC1COC(Cn2cncn2)(c2ccc(Oc3ccc(Cl)cc3)cc2Cl)O1,train,5,0,1,242524 +pos,POS-C005933,CC1COC2(CCN(c3nc(=O)c4cc(C(F)(F)F)cc([N+](=O)[O-])c4s3)CC2)O1,train,5,0,1,522548 +pos,POS-C005934,CC1COCCCN1C(=O)Nc1ccn(-c2ncccc2F)n1,train,8,0,1,458747 +pos,POS-C005935,CC1COCCN(C(=O)Nc2ccccc2N2CCCCC2)C1,train,8,0,1,235764 +pos,POS-C005936,CC1COCCN(C(=O)c2cc(-c3ccccc3Cl)n[nH]2)C1,train,8,0,1,133279 +pos,POS-C005937,CC1COCCN1C(=O)CC1(CC(=O)O)CCCC1,train,5,0,1,78937 +pos,POS-C005938,CC1COCCN1CCNC(=O)c1cn2ccccc2n1,train,7,0,1,459683 +pos,POS-C005939,CC1COc2c(C(=O)O)cccc21,train,5,0,1,856 +pos,POS-C005940,CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23,train,10,0,1,474292 +pos,POS-C005942,CC1COc2ccccc2CN1C(=O)c1csc(C2CC2)n1,train,8,0,1,523601 +pos,POS-C005943,CC1CS(=O)(=O)CCN1C(=O)NCCc1nccs1,train,5,0,1,17962 +pos,POS-C005947,CC1CSCCN1C(=O)c1cc2n(n1)CCO2,train,8,0,1,16331 +pos,POS-C005948,CC1Cc2cc(-c3cc(CC(=O)NC4CCCC4)no3)ccc2O1,train,13,0,2,259073 +pos,POS-C005949,CC1Cc2cc(-c3ccc(CNC(=O)C4CCC5(CC4)NC(=O)NC5=O)cc3)ccc2O1,train,5,0,1,378195 +pos,POS-C005950,CC1Cc2cc(C(O)=C3C(=O)C(=O)N(CCN(C)C)C3c3cccc(Cl)c3)ccc2O1,train,5,0,1,366203 +pos,POS-C005951,CC1Cc2cc(C3Nc4ccccc4C(=O)N3c3ccccc3)ccc2O1,train,8,0,1,349115 +pos,POS-C005952,CC1Cc2cc(F)ccc2C(C)N1C(=O)CCC(=O)N1CCC(O)CC1,train,8,0,1,297665 +pos,POS-C005953,CC1Cc2cc(S(=O)(=O)N(C)Cc3cnn(C)c3)ccc2O1,train,8,0,1,459201 +pos,POS-C005954,CC1Cc2cc(S(=O)(=O)NC3CC(Cn4cccn4)C3)ccc2O1,train,8,0,1,183656 +pos,POS-C005955,CC1Cc2ccc3c(c2C(O)C1)C(=O)c1cccc(O)c1C3O,train,8,0,1,247722 +pos,POS-C005956,CC1Cc2cccc(C(=O)O)c2O1,train,5,0,1,843 +pos,POS-C005957,CC1Cc2ccccc2C1NC(=O)c1c[nH]c(=O)c2ccccc12,train,5,0,1,481814 +pos,POS-C005958,CC1Cc2ccccc2N(C(=O)Cc2n[nH]c(=O)c3ccccc23)C1,train,8,0,1,279977 +pos,POS-C005959,CC1Cc2ccccc2N1C(=O)C1CCN(C(=O)C(C)(C)C)CC1,train,8,0,1,540584 +pos,POS-C005960,CC1Cc2ccccc2N1C(=O)C1CCN(C(=O)c2cc(-c3ccncc3)n[nH]2)CC1,train,8,0,1,549033 +pos,POS-C005964,CC1Cc2ccccc2N1C(=O)c1cnc2n(c1=O)CCS2,train,8,0,1,124031 +pos,POS-C005966,CC1Cc2ccccc2N1C(=O)c1nnn(-c2ccc(Cl)cc2)n1,train,10,0,1,158956 +pos,POS-C005968,CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,train,13,0,1,125755 +pos,POS-C005969,CC1Cc2ccccc2N1S(=O)(=O)c1ccc(F)c(C(=O)Nc2ccc3c(c2)CCC(=O)N3)c1,train,4,0,1,494646 +pos,POS-C005970,CC1Cc2nc(SCC(=O)NCC3CCCO3)n(C)c(=O)c2S1,train,5,0,1,108818 +pos,POS-C005971,CC1Cn2nc(C(=O)N3CCC(Cc4ccccc4)CC3)cc2CN1,train,8,0,1,540174 +pos,POS-C005972,CC1Cn2nc(C(=O)O)cc2CN1C(=O)CCc1c[nH]c2ccccc12,train,5,0,1,254149 +pos,POS-C005973,CC1N=C(C(=O)NCCN2CCS(=O)(=O)CC2)NN(c2ccccc2)C1=O,train,5,0,1,470558 +pos,POS-C005975,CC1NC(=O)CCCNC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(C)NC(=O)C(C(C)C)NC(=O)C(C(C)c2ccccc2)NC(=O)C(C(C)C)NC1=O,train,8,0,1,420102 +pos,POS-C005976,CC1NC(=O)CNC(=O)C(C(C)C)NC(=O)C(C)NC(=O)C(Cc2c[nH]c3ccccc23)NC1=O,train,8,0,1,371395 +pos,POS-C005977,CC1NC(=O)CNC(=O)C(C(C)C)NC(=O)C2CCCN2C(=O)C(C(C)C)NC(=O)C(Cc2c[nH]c3ccccc23)NC1=O,train,8,0,1,409776 +pos,POS-C005978,CC1NC2N(C1=O)c1ccccc1C21CC2C(=O)N(C)C(O1)c1nc3ccccc3c(=O)n12,train,16,0,1,363234 +pos,POS-C005979,CC1NCCCC1C(=O)O,train,8,0,1,501263 +pos,POS-C005980,CC1Nc2[nH]c(N)nc(=O)c2N(C(=O)c2cccnc2)C1C,train,13,0,2,67473 +pos,POS-C005981,CC1Nc2ccc(C(=O)O)cc2NC(=O)C1C,train,8,0,1,449963 +pos,POS-C005982,CC1Nc2ccnn2C(C)C1CCC(=O)NCC(C)N1CCOCC1,train,5,0,1,238009 +pos,POS-C005984,CC1OC(C)C(C(=O)N2CCCN(CC(=O)O)CC2)C1C,train,5,0,1,114757 +pos,POS-C005985,CC1OC(OC2C(C)OC(OC3C(OC(=O)C45CCC(C)(C)CC4C4=CCC6C7(C)CCC(OC8OC(C(=O)O)C(O)C(O)C8OC8OC(CO)C(O)C(OC9OC(C)C(O)C(O)C9O)C8O)C(C)(CO)C7CCC6(C)C4(C)CC5)OC(CO)C(O)C3O)C(O)C2O)C(O)C(O)C1O,train,6,0,1,428432 +pos,POS-C005986,CC1OC(OC2C(C)OC(c3c(O)cc(OC4OC(CO)C(O)C4O)c(C(=O)CCc4ccc(O)cc4)c3O)C(O)C2O)C(O)C(OC(=O)/C=C/c2ccc(O)cc2)C1O,train,5,0,1,555959 +pos,POS-C005987,CC1OC(OC2C(O)C(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(COC7OC(CO)C(O)C(O)C7O)CC(O)C6(C)CCC45C)C3(C)C)OC(C(=O)O)C2O)C(O)C(O)C1OC1OCC(O)C(O)C1O,train,8,0,1,556871 +pos,POS-C005988,CC1OC(OC2C(OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CC(O)C(OC7OC(CO)C(O)C(O)C7O)C(C)(CO)C6CCC5(C)C3(C)CC4)OC(CO)C(O)C2O)C(O)C(OC2OCC(O)(CO)C2O)C1OC1OCC(O)C(O)C1O,train,8,0,1,426600 +pos,POS-C005989,CC1OC(OC2C(OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CC(O)C(OC7OC(COC8OC(CO)C(O)C(O)C8O)C(O)C(O)C7O)C(CO)(CO)C6CCC5(C)C3(C)CC4O)OCC(O)C2O)C(O)C(O)C1OC1OCC(O)C(OC2OCC(O)(CO)C2O)C1O,train,8,0,1,428273 +pos,POS-C005990,CC1OC(OC2C(OC3C(O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5C(=O)C=C5C7CC(C)(C)CC(O)[C@]7(C)CC[C@]56C)C4(C)C)OC(C(=O)O)C(O)C3O)OCC(O)C2O)C(O)C(O)C1O,train,4,0,1,423319 +pos,POS-C005991,CC1OC(OC2CCC3(C)C(CCC4(C)C3C=CC35OCC6(CCC(C)(C)CC63)CCC45C)C2(C)CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1OC1OC(CO)C(O)C(O)C1O,train,8,0,1,556684 +pos,POS-C005993,CC1OC(OCC2OC(Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)C(O)C(O)C2O)C(O)C(O)C1O,train,8,0,1,393638 +pos,POS-C005995,CC1OC(Oc2cc(O)c3c(=O)c(OC4OCC(O)C(O)C4O)c(-c4ccc(O)cc4)oc3c2)C(O)C(O)C1O,train,5,0,1,551343 +pos,POS-C005996,CC1OC(Oc2cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc3c2C2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,train,8,0,1,552342 +pos,POS-C005997,CC1OC(Oc2ccc(-c3cc(=O)c4c(O)cc(OC5OC(CO)C(O)C(O)C5O)cc4o3)cc2)C(O)C(O)C1O,train,8,0,1,552324 +pos,POS-C005998,CC1OC(c2c(O)cc3oc(-c4ccc(O)cc4)cc(=O)c3c2O)C(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)C(O)C1O,train,8,0,1,393347 +pos,POS-C006000,CC1OC2(CC3CCC(C2)N3S(=O)(=O)CCc2ccccc2)CN(C)C1=O,train,8,0,1,299006 +pos,POS-C006001,CC1OC2(CC3CCC(C2)N3S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CN(C)C1=O,train,5,0,1,261425 +pos,POS-C006003,CC1OC2(CC3CCC(C2)N3c2nccnc2C#N)CN(C)C1=O,train,5,0,1,184779 +pos,POS-C006008,CC1OC2OC3C(OCC(O)C3O)OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CC(O)C(OC7OC(CO)C(O)C(O)C7OC7OCC(OC(=O)CC(C)(O)CC(=O)OC1C(OC1OCC(O)C(O)C1O)C2O)C(O)C7O)C(C)(CO)C6CCC5(C)C3(C)CC4,train,5,0,1,500706 +pos,POS-C006009,CC1OC2OC3C(OCC(O)C3O)OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CC(O)C(OC7OC(CO)C(O)C(O)C7OC7OCC(OC(=O)CC(C)(O)CC(=O)OC1C(OC1OCC(O)C(O)C1O)C2O)C(O)C7O)C(C)(CO)C6CCC5(C)C3(C)CC4O,train,14,0,1,428321 +pos,POS-C006010,CC1OCCC1(C)NC(=O)Nc1ccc(C2CCC2)cn1,train,8,0,1,150428 +pos,POS-C006011,CC1OCCC1(C)NC(=O)c1cccc2[nH]ncc12,train,5,0,1,68714 +pos,POS-C006012,CC1OCCC1C(=O)Nc1ccc2c(c1)C(=O)N(C)CC2,train,8,0,1,142437 +pos,POS-C006014,CC1OCCN(Cc2nc3sc4c(c3c(=O)[nH]2)CCC4)C1C,train,8,0,1,519886 +pos,POS-C006015,CC1O[C@@]2(CS1)CN1CCC2CC1,train,6,0,1,5805 +pos,POS-C006016,CC1Oc2c(cccc2C(=O)NC2(c3ccc(F)cc3)CCOCC2)NC1=O,train,5,0,1,310664 +pos,POS-C006017,CC1Oc2ccc(NC(=O)c3cccc(NC(=O)C4Cc5ccccc5O4)c3)cc2NC1=O,train,5,0,1,374147 +pos,POS-C006018,CC1Oc2ccc(Nc3ncnc4[nH]ccc34)cc2NC1=O,train,8,0,1,86188 +pos,POS-C006020,CC1Oc2ccccc2C1NC(=O)c1c[nH]c(=O)c2ccccc12,train,5,0,1,241645 +pos,POS-C006022,CC1Oc2ccccc2N(CC(=O)NCc2ccccc2Cn2ccnc2)C1=O,train,8,0,1,334548 +pos,POS-C006024,CC1Oc2ccccc2OC1C(=O)NCc1ccccc1,train,5,0,1,169419 +pos,POS-C006026,CC1SC(C)C(=O)N(CC(=O)Nc2ccc3c(c2)OCO3)C1=O,train,5,0,1,93914 +pos,POS-C006027,CC1SC(N/N=C/c2cccc(Br)c2)=NC1=O,train,4,0,1,503439 +pos,POS-C006028,CC1SC(c2ccccc2)N(c2ccc(C(C)C)cc2)C1=O,train,5,0,1,257842 +pos,POS-C006029,CC1SC2(C(=O)Nc3ccccc32)N(c2ccc3ccccc3c2)C1=O,train,8,0,1,303665 +pos,POS-C006031,CC1c2ccccc2CCN1c1ccc(C(F)(F)F)c(C#N)n1,train,5,0,1,159165 +pos,POS-C006032,CC1c2ccccc2CCN1c1ssc(=O)c1Cl,train,8,0,1,37944 +pos,POS-C006034,CC1c2nnc(C3CCCC3)n2CCN1C(=O)Nc1ccn(Cc2ccncc2)n1,train,5,0,1,322380 +pos,POS-C006035,CC1n2c(=O)c(C(=O)c3nn[nH]n3)c(O)c3cccc(c32)C1(C)C,train,5,0,1,124820 +pos,POS-C006038,CC=C1[C@H]2C=C(C)C[C@]1(N)c1ccc(=O)[nH]c1C2,train,5,0,1,99019 +pos,POS-C006040,CCC(=N/O)/C(C)=C/c1ccc(F)cc1,train,8,0,1,26587 +pos,POS-C006042,CCC(=O)N(CCC(c1ccc2c(c1)OCO2)c1ccccc1OC)Cc1ccccc1,train,8,0,1,393028 +pos,POS-C006044,CCC(=O)N([C@H]1CCc2c(cccc2OC)C1)[C@H](C)c1ccccc1,train,8,0,1,342686 +pos,POS-C006045,CCC(=O)N(c1nnc(Sc2nn3c(C(F)(F)F)nnc3c(C)c2C)s1)C1CC1,train,8,0,1,126314 +pos,POS-C006046,CCC(=O)N1CCC(C(=O)O)C1,train,5,0,1,501703 +pos,POS-C006048,CCC(=O)N1CCC(NC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1,train,8,0,1,141706 +pos,POS-C006049,CCC(=O)N1CCC(NS(=O)(=O)c2ccnn2C)C1,train,5,0,1,448494 +pos,POS-C006050,CCC(=O)N1CCC(NS(=O)(=O)c2cncc(Cl)c2)C1,train,8,0,1,28928 +pos,POS-C006051,CCC(=O)N1CCCC(C(=O)O)C1,train,8,0,1,442957 +pos,POS-C006052,CCC(=O)N1CCCCC1C(=O)N1CCN(c2ncccn2)CC1,train,5,0,1,194994 +pos,POS-C006053,CCC(=O)N1CCCCC1C(=O)NC1CC(=O)N(c2cccc(OC)c2)C1,train,5,0,1,298016 +pos,POS-C006055,CCC(=O)N1CCCCC1c1nc(C2CCCCC2)no1,train,8,0,1,153529 +pos,POS-C006056,CCC(=O)N1CCCN(C(=O)c2cccc(NC(=O)c3cccnc3)c2)CC1,train,8,0,1,318380 +pos,POS-C006057,CCC(=O)N1CCCN(C(C)C(=O)Nc2cccc(Cl)c2C)CC1,train,8,0,1,234512 +pos,POS-C006058,CCC(=O)N1CCCc2cc(NS(=O)(=O)C(C)C)ccc21,train,8,0,1,110429 +pos,POS-C006059,CCC(=O)N1CCCc2ccc(NC(=O)Nc3cccc(C)c3)cc21,train,8,0,1,289602 +pos,POS-C006060,CCC(=O)N1CCCc2ccc(NC(=O)c3ccccc3C(F)(F)F)cc21,train,8,0,1,537993 +pos,POS-C006061,CCC(=O)N1CCN(C(=O)c2ccccc2)CC1,train,5,0,1,71499 +pos,POS-C006062,CCC(=O)N1CCN(CCOc2ccccc2C#N)CC1,train,8,0,1,145316 +pos,POS-C006063,CCC(=O)N1CCN(S(=O)(=O)c2cccc3cnccc23)CC1,train,5,0,1,138835 +pos,POS-C006065,CCC(=O)N1CCN(c2ccc(-n3c(=O)ccc4cnc5ccc(-c6cnc7ccccc7c6)cc5c43)cc2C(F)(F)F)CC1,train,6,0,1,499036 +pos,POS-C006066,CCC(=O)N1CCN(c2ccc(Nc3cccc(C)n3)nn2)CC1,train,8,0,1,188961 +pos,POS-C006067,CCC(=O)N1CCN(c2nc3c(s2)CC(C(=O)N2CCC(C)CC2)CC3)CC1,train,16,0,2,544046 +pos,POS-C006069,CCC(=O)N1CCOc2c(cc(-c3ccc(OC)c(OC)c3)cc2OC[C@H]2CCCN(C)C2)C1,train,8,0,1,395822 +pos,POS-C006071,CCC(=O)N1CCc2c(C(=O)N3CCN(c4ccccc4OC)CC3)cccc21,train,5,0,1,547547 +pos,POS-C006073,CCC(=O)N1CCc2cc(C)c(S(=O)(=O)NC3CCCC3)cc21,train,8,0,1,192802 +pos,POS-C006075,CCC(=O)N1CCc2ccc(NC(=O)Nc3ccccc3F)cc2C1,train,8,0,1,251885 +pos,POS-C006078,CCC(=O)N1N=C(c2ccco2)CC1c1ccc2nccnc2c1,train,8,0,1,204735 +pos,POS-C006079,CCC(=O)N1c2ccc(Br)cc2-c2nnc(SC)nc2OC1c1ccsc1,train,5,0,1,201178 +pos,POS-C006080,CCC(=O)N1c2ccccc2-c2nnc(SC)nc2OC1CC,train,5,0,1,135599 +pos,POS-C006081,CCC(=O)N=c1n(C)c2ccccc2n1CCOc1ccccc1,train,16,0,1,255839 +pos,POS-C006083,CCC(=O)NC(C)C(=O)Nc1cccc(-c2n[nH]c(=O)[nH]2)c1,train,10,0,1,510353 +pos,POS-C006084,CCC(=O)NC/C=C1/CCc2ccc3c(c21)CCO3,train,5,0,1,518934 +pos,POS-C006085,CCC(=O)NC1CCC(N2C(=O)N(c3ccccc3Cl)Cc3cnc(Nc4ccc(N5CCN(C)CC5)c(C)c4)nc32)CC1,train,4,0,1,413084 +pos,POS-C006086,CCC(=O)NC1CCc2cccc(OC)c2C1,train,5,0,1,74575 +pos,POS-C006090,CCC(=O)NC[C@@H]1C[C@H]1c1cccc2c1CCO2,train,13,0,1,104505 +pos,POS-C006091,CCC(=O)NC[C@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)N/C(C)=C\C(=O)c1ccc(C(F)(F)F)cc1,train,7,0,1,414930 +pos,POS-C006092,CCC(=O)NCc1ccc(-c2noc(C3CCN(C(C)=O)CC3)n2)s1,train,5,0,1,188748 +pos,POS-C006093,CCC(=O)NCc1cccc(-n2cc(C3CCCC3)nn2)c1,train,7,0,1,187480 +pos,POS-C006095,CCC(=O)NCc1cn(-c2cccc(C(F)(F)F)c2)nn1,train,8,0,1,39911 +pos,POS-C006096,CCC(=O)NCc1cn(C(C)c2ccc(C(F)(F)F)cc2)nn1,train,8,0,1,95574 +pos,POS-C006097,CCC(=O)NCc1nc2c(n1C)CN(C(=O)c1cccc(Br)c1)CC2,train,5,0,1,219960 +pos,POS-C006098,CCC(=O)NCc1nc2c(n1C)CN(S(=O)(=O)c1ccc(F)cc1F)CC2,train,8,0,1,179002 +pos,POS-C006099,CCC(=O)NCc1nc2c(n1CC)CN(C(=O)c1ccccc1C(F)(F)F)CC2,train,7,0,1,288900 +pos,POS-C006100,CCC(=O)NS(=O)(=O)c1ccc(-c2c(-c3ccccc3)noc2C)cc1,train,5,0,1,246698 +pos,POS-C006101,CCC(=O)NS(=O)(=O)c1ccc(NC(=O)Cc2ccc(Br)c(Oc3cc(Cl)cc(C#N)c3)c2F)c(Cl)c1,train,4,0,1,361623 +pos,POS-C006102,CCC(=O)N[C@@H]1CC[C@H](C(=O)O)C1,train,8,0,1,442970 +pos,POS-C006103,CCC(=O)N[C@H]1CC[C@@H](C(=O)N(C)c2ccc(-c3nc4ccccc4o3)cc2)C1,train,5,0,1,354819 +pos,POS-C006104,CCC(=O)Nc1c(C)cccc1C(=O)O,train,5,0,1,14932 +pos,POS-C006105,CCC(=O)Nc1c2c(nn1-c1cccc(Cl)c1)C[S+]([O-])C2,train,5,0,1,453784 +pos,POS-C006106,CCC(=O)Nc1cc(C(=O)OCC(=O)c2cccs2)ccc1C,train,5,0,1,169726 +pos,POS-C006108,CCC(=O)Nc1ccc(-c2nc3c(C)cccc3c(=O)o2)cc1,train,8,0,1,204166 +pos,POS-C006109,CCC(=O)Nc1ccc(/C(C)=N/NC(=O)c2ccc(C)s2)cc1,train,5,0,1,524140 +pos,POS-C006110,CCC(=O)Nc1ccc(C(=O)N/N=C/c2c[nH]c3ccccc23)cc1,train,8,0,1,247068 +pos,POS-C006111,CCC(=O)Nc1ccc(C(=O)N/N=C/c2sccc2C)cc1,train,8,0,1,517479 +pos,POS-C006113,CCC(=O)Nc1ccc(C)cc1C(=O)O,train,5,0,1,14972 +pos,POS-C006114,CCC(=O)Nc1ccc(Cl)c(N2CCCS2(=O)=O)c1,train,5,0,1,27468 +pos,POS-C006115,CCC(=O)Nc1ccc(NC(=O)CC2OC(=O)c3ccccc32)cc1,train,5,0,1,246513 +pos,POS-C006116,CCC(=O)Nc1ccc(NC(=O)CCc2ccccc2Cl)cc1,train,5,0,1,212421 +pos,POS-C006117,CCC(=O)Nc1ccc(NC(=O)c2cc(C(F)(F)F)nn2C)cc1,train,5,0,1,89968 +pos,POS-C006118,CCC(=O)Nc1ccc(OC(=O)c2ccc(Br)o2)cc1,train,5,0,1,453385 +pos,POS-C006120,CCC(=O)Nc1ccc(SCc2nnc(-c3ccccc3)o2)cc1,train,8,0,1,207290 +pos,POS-C006121,CCC(=O)Nc1ccc2c(c1)CN(C(=O)c1ccccc1OC)C(C(=O)N1CCCCC1)C2,train,5,0,1,387941 +pos,POS-C006122,CCC(=O)Nc1cccc(C(=O)N2CCCC(C(=O)O)C2)c1,train,5,0,1,142797 +pos,POS-C006123,CCC(=O)Nc1cccc(C(=O)O)c1,train,8,0,1,1936 +pos,POS-C006124,CCC(=O)Nc1cccc(NC(=S)NC(=O)C2CCCCC2)c1,train,8,0,1,189885 +pos,POS-C006125,CCC(=O)Nc1cccc(OCc2cccnc2)c1,train,8,0,1,93324 +pos,POS-C006127,CCC(=O)Nc1ccccc1-c1nc2cc(Cl)ccc2[nH]c1=O,train,13,0,2,158723 +pos,POS-C006128,CCC(=O)Nc1nc2ccc(NC(=O)c3cccnc3)cc2s1,train,8,0,1,516090 +pos,POS-C006129,CCC(=O)Nc1nn(CC(C)C)c2nc3ccc(OC)cc3cc12,train,14,0,2,225426 +pos,POS-C006130,CCC(=O)Nc1nnc(SCC(=O)c2ccc3c(c2)Cc2ccccc2-3)s1,train,5,0,1,276752 +pos,POS-C006132,CCC(=O)Nc1nonc1-c1nc2ccccc2n1CC(C)C,train,8,0,1,140034 +pos,POS-C006133,CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@@]21C,train,13,0,1,400468 +pos,POS-C006134,CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,train,13,0,1,400525 +pos,POS-C006139,CCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)O[C@H](C)C[C@@H]1N(C)C,train,10,0,1,419898 +pos,POS-C006140,CCC(=O)O[C@]1(C(=O)CCl)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,train,12,0,1,380998 +pos,POS-C006141,CCC(=O)O[C@]1(C(=O)CCl)[C@@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,train,10,0,1,380520 +pos,POS-C006142,CCC(=O)O[C@]1(C(=O)SCF)[C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,train,13,0,1,380554 +pos,POS-C006146,CCC(=O)c1cc2c(cc1OC)OCO2,train,8,0,1,13840 +pos,POS-C006147,CCC(=O)c1ccc(OCC(O)CNC2CCCCCC2)cc1,train,8,0,1,272211 +pos,POS-C006149,CCC(=O)c1ccc2c(c1)N(CCCN(C)C)c1ccccc1S2,train,8,0,1,292888 +pos,POS-C006150,CCC(C#N)(CC)c1nc(Cc2cccc(S(N)(=O)=O)c2)no1,train,5,0,1,100871 +pos,POS-C006151,CCC(C(=O)N(C)C1CN(c2ccccn2)C1)c1ccccc1,train,8,0,1,261815 +pos,POS-C006152,CCC(C(=O)N(C)c1nnc(-c2ccccc2)s1)c1ccccc1,train,8,0,1,249942 +pos,POS-C006153,CCC(C(=O)N1CC(Cn2nc(C)ccc2=O)C1)c1ccccc1,train,8,0,1,480424 +pos,POS-C006156,CCC(C(=O)N1CC(n2nc(C)nc2C)C1)N1CCCC1=O,train,5,0,1,112895 +pos,POS-C006158,CCC(C(=O)N1CCC(c2nnc(C3CC3)o2)CC1)c1ccccc1,train,8,0,1,294956 +pos,POS-C006159,CCC(C(=O)N1CCCN(C2CCOC2)CC1)c1ccccc1,train,7,0,1,271186 +pos,POS-C006160,CCC(C(=O)N1CCCN(c2ncccc2-c2nc(C3CC3)no2)CC1)c1ccccc1,train,8,0,1,379604 +pos,POS-C006161,CCC(C(=O)N1CCN(C(=O)c2cc3n(n2)CCCC3)CC1)c1ccccc1,train,8,0,1,343348 +pos,POS-C006163,CCC(C(=O)N1CCN(c2cccc(Cl)c2)CC1)n1nnc2ccccc2c1=O,train,8,0,1,312445 +pos,POS-C006164,CCC(C(=O)N1CCN(c2ccnc(C(F)(F)F)c2)C(=O)C1)c1ccccc1,train,8,0,1,281715 +pos,POS-C006166,CCC(C(=O)N1CCN(c2nccs2)C(=O)C1)c1ccccc1,train,8,0,1,524132 +pos,POS-C006167,CCC(C(=O)N1CCc2c(cnc3cc(C)nn23)C1)c1ccccc1,train,8,0,1,539542 +pos,POS-C006169,CCC(C(=O)N1C[C@@H](OC)C[C@H]1CO)c1ccccc1,train,8,0,1,151921 +pos,POS-C006171,CCC(C(=O)NC1CCCN(c2cccnn2)C1)c1ccc(OC)cc1,train,8,0,1,296809 +pos,POS-C006172,CCC(C(=O)NC1CCN(C)C1c1ccc(Cl)cc1)N(C)C,train,8,0,1,195351 +pos,POS-C006173,CCC(C(=O)NC1CCc2nc(N(C)C)ncc2C1)c1ccccc1,train,8,0,1,540288 +pos,POS-C006175,CCC(C(=O)NCC(OC)c1ccccc1OC)c1ccccc1,train,5,0,1,295987 +pos,POS-C006176,CCC(C(=O)NCC(c1ccsc1)n1cccn1)c1ccccc1,train,8,0,1,256768 +pos,POS-C006177,CCC(C(=O)NCC1CCN(CC(F)(F)F)CC1)c1ccccc1,train,8,0,1,232702 +pos,POS-C006178,CCC(C(=O)NCCC(O)c1ccc2c(c1)OCO2)c1ccccc1,train,5,0,1,291390 +pos,POS-C006179,CCC(C(=O)NCCNc1ccc(-n2cccc2)nn1)c1ccccc1,train,8,0,1,290320 +pos,POS-C006180,CCC(C(=O)NCCc1ccc(-c2ccnn2C)cc1)c1ccccc1,train,5,0,1,339286 +pos,POS-C006181,CCC(C(=O)NCCc1ccc(C(C)=O)s1)c1ccccc1,train,8,0,1,222687 +pos,POS-C006182,CCC(C(=O)NCCc1ccc(S(N)(=O)=O)cc1)c1ccccc1,train,5,0,1,224747 +pos,POS-C006183,CCC(C(=O)NCCc1csc(-n2cccn2)n1)c1ccccc1,train,9,0,1,219456 +pos,POS-C006188,CCC(C(=O)NCCn1cnc(C2CC2)cc1=O)c1ccccc1,train,8,0,1,480453 +pos,POS-C006189,CCC(C(=O)NCc1cc(-c2ccccn2)nn1C)c1ccccc1,train,8,0,1,539550 +pos,POS-C006190,CCC(C(=O)NCc1cc(-c2ccco2)n(C)n1)c1ccccc1,train,8,0,1,256025 +pos,POS-C006191,CCC(C(=O)NCc1cc(-c2ccoc2)cs1)c1ccccc1,train,8,0,1,250585 +pos,POS-C006193,CCC(C(=O)NCc1ccc(-c2ccoc2)nc1)c1ccccc1,train,8,0,1,282391 +pos,POS-C006194,CCC(C(=O)NCc1ccc(-c2ccoc2)o1)c1ccccc1,train,8,0,1,250687 +pos,POS-C006195,CCC(C(=O)NCc1cccnc1-c1ccsc1)c1ccccc1,train,5,0,1,282789 +pos,POS-C006199,CCC(C(=O)NCc1nccc(N2CCCCC2)n1)c1ccccc1,train,8,0,1,540265 +pos,POS-C006200,CCC(C(=O)NCc1nccnc1-c1cccs1)c1ccccc1,train,8,0,1,249916 +pos,POS-C006202,CCC(C(=O)Nc1c2c(nn1C(C)(C)C)CSC2)c1ccccc1,train,5,0,1,267402 +pos,POS-C006203,CCC(C(=O)Nc1cc(-c2cn3nc(OC)ccc3n2)ccc1OC)c1ccccc1,train,8,0,1,365719 +pos,POS-C006205,CCC(C(=O)Nc1ccc(C)cc1)N1CCC(c2ccn(C)n2)CC1,train,5,0,1,299111 +pos,POS-C006208,CCC(C(=O)Nc1ccccc1Cc1nc(C)no1)c1ccccc1,train,8,0,1,284939 +pos,POS-C006209,CCC(C(=O)Nc1ccccc1NC(=O)c1ccco1)c1ccccc1,train,8,0,1,308595 +pos,POS-C006210,CCC(C(=O)Nc1cnn(-c2ncc(N(C)C)cn2)c1)c1ccccc1,train,5,0,1,260684 +pos,POS-C006212,CCC(C(=O)Nc1nc(-c2ccccc2)cs1)c1ccccc1,train,8,0,1,478487 +pos,POS-C006214,CCC(C(=O)Nc1ncn(CC(=O)N2CCCCCC2)n1)c1ccccc1,train,7,0,1,298140 +pos,POS-C006216,CCC(C(=O)Nc1sc2c(c1C(N)=O)CCCC2)c1ccccc1,train,5,0,1,534787 +pos,POS-C006219,CCC(C(=O)O)N(C)C(=O)c1ccc(C)cc1Cl,train,5,0,1,507665 +pos,POS-C006220,CCC(C(=O)O)N(C)C(=O)c1ccc(Cl)c(F)c1,train,5,0,1,24984 +pos,POS-C006222,CCC(C(=O)O)c1c(C)noc1C,train,8,0,1,442200 +pos,POS-C006225,CCC(C(=O)O)n1cc(Cl)cn1,train,5,0,1,434148 +pos,POS-C006226,CCC(C(=O)O)n1ccc(C)n1,train,8,0,1,558443 +pos,POS-C006227,CCC(C(=O)O)n1cccn1,train,8,0,1,557683 +pos,POS-C006230,CCC(C(=O)O)n1nccc1C,train,8,0,1,558435 +pos,POS-C006231,CCC(C(=O)OC)C(=O)N1CCC(C)C(OC)C1,train,8,0,1,53379 +pos,POS-C006232,CCC(C(=O)OC)n1cnc2c(nnn2-c2ccccc2)c1=O,train,8,0,1,513023 +pos,POS-C006233,CCC(C)(C#CCN1CCOCC1)OCCOCc1ccccc1,train,16,0,1,300647 +pos,POS-C006236,CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)OCCCc1cccnc1,train,8,0,1,298961 +pos,POS-C006237,CCC(C)(C)C(=O)N(O)Cc1ccccc1,train,5,0,1,50683 +pos,POS-C006238,CCC(C)(C)C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,train,8,0,1,144086 +pos,POS-C006239,CCC(C)(C)C(=O)OC1=C(c2ccc(Cl)cc2Cl)C(=O)OC12CCCCC2,train,4,0,1,316776 +pos,POS-C006240,CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@H]21,train,5,0,1,382855 +pos,POS-C006241,CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21,train,8,0,1,382717 +pos,POS-C006242,CCC(C)(C)C1CCC2(CC1)N=C(S)N(CCC(C)C)N2,train,5,0,1,197928 +pos,POS-C006243,CCC(C)(C)C1CCc2c(sc(NC(=O)C3CCCO3)c2C(=O)OC)C1,train,5,0,1,300663 +pos,POS-C006245,CCC(C)(C)CNC(=O)N1CCS(=O)(=NS(C)(=O)=O)CC1,train,5,0,1,34184 +pos,POS-C006250,CCC(C)(C)OCC(O)CN1CCN(CCO)CC1,train,16,0,1,80054 +pos,POS-C006251,CCC(C)(C)c1ccc(C(=O)Nc2nc(C)n(C)n2)cc1,train,8,0,1,148803 +pos,POS-C006252,CCC(C)(C)c1ccc(CC(C)CN2C[C@@H](C)O[C@@H](C)C2)cc1,train,16,0,1,327384 +pos,POS-C006256,CCC(C)(OC(C)=O)C(=O)O[C@H]1[C@H](OC(C)=O)C[C@@H]2[C@@](C)([C@@H]3C[C@H]4C=CO[C@H]4O3)[C@H](C)C[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@@]12CO2,train,5,0,1,413383 +pos,POS-C006258,CCC(C)/C=C(C)/C=C/C(=O)C1CCC(O)C(C)(O)C1=O,train,5,0,1,196269 +pos,POS-C006259,CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(O)C(=O)C2(O)C(OC)O1,train,8,0,1,294483 +pos,POS-C006261,CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(O)C(O)C2=CO1,train,5,0,1,261420 +pos,POS-C006262,CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2(O)C(OC)O1,train,8,0,1,490762 +pos,POS-C006263,CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2=CN1,train,8,0,1,316985 +pos,POS-C006264,CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2=CN1C(C)C(=O)O,train,8,0,1,368531 +pos,POS-C006265,CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2=CN1C(CC(=O)O)C(=O)O,train,8,0,1,378710 +pos,POS-C006266,CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2=CN1C(CCC(=O)O)C(=O)O,train,8,0,1,387127 +pos,POS-C006268,CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2=CN1CCCC(=O)O,train,8,0,1,550735 +pos,POS-C006269,CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2=CN1CCCCC(N)C(=O)O,train,5,0,1,497053 +pos,POS-C006270,CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2=CN1CCCCN1C=C2C(=O)C(C)(OC(C)=O)C(=O)C(Cl)=C2C=C1/C=C/C(C)=C/C(C)CC,train,5,0,1,422853 +pos,POS-C006271,CCC(C)/C=C(C)/C=C/C1=CC2=CC(=O)C(C)(O)C(OC(C)=O)C2CO1,train,5,0,1,324957 +pos,POS-C006273,CCC(C)/C=C/C=C/CC(C)CC(C)/C=C/C=C/C(O)C(CO)C(=O)NC(CCCCN=C(N)N)C(=O)O,train,5,0,1,404725 +pos,POS-C006275,CCC(C)C(=O)O[C@H]1[C@H](O)[C@@]2(COC(C)=O)C(CC1(C)C)C1=CCC3[C@@]4(C)CC[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)[C@@](C)(CO)C4CC[C@@]3(C)[C@]1(C)C[C@@H]2O,train,8,0,1,421971 +pos,POS-C006277,CCC(C)C(=O)c1c2c(c3oc(=O)cc(-c4ccccc4)c3c1O)C=CC(C)(C)O2,train,8,0,1,376344 +pos,POS-C006278,CCC(C)C(C(=O)NCCn1cccc1)N1Cc2ccccc2C1=O,train,8,0,1,294967 +pos,POS-C006280,CCC(C)C(C(=O)Nc1n[nH]c(CCC2CCCC2)n1)n1cnnn1,train,8,0,1,465223 +pos,POS-C006281,CCC(C)C(C(=O)O)N1Cc2c(OCC=C(C)C)c(C)c(OC)c(C(=O)O)c2C1=O,train,5,0,1,344903 +pos,POS-C006282,CCC(C)C(CC(O)CC(=O)O)OC(=O)CC(O)CC(OC1OC(CO)C(O)C1O)C(C)CC,train,5,0,1,548397 +pos,POS-C006284,CCC(C)C(CO)NC(=O)c1cccc(Nc2ncccn2)c1,train,13,0,2,187839 +pos,POS-C006286,CCC(C)C(N)C(=O)NCCN1CCOCC1,train,24,0,1,34136 +pos,POS-C006287,CCC(C)C(NC(=O)NCc1ccccc1)c1nc2ccccc2[nH]1,train,8,0,1,539920 +pos,POS-C006288,CCC(C)C(NC(=O)Nc1ccccc1)c1nc2ccccc2[nH]1,train,8,0,1,259692 +pos,POS-C006289,CCC(C)C(NC(=O)c1ccc2c(c1)OCO2)C(=O)Nc1nc2ccccc2[nH]1,train,8,0,1,313943 +pos,POS-C006291,CCC(C)C(NC(C)=O)c1cc(OC)cc(=O)o1,train,5,0,1,50750 +pos,POS-C006293,CCC(C)C(O)C(=O)OC(C(=O)OC(C(=O)OC(C(=O)OCC(O)C(O)C(O)C(O)CO)C(C)CC)C(C)CC)C(C)CC,train,8,0,1,408052 +pos,POS-C006295,CCC(C)C(O)C(C)(O)/C=C/C1=CC2=C(Cl)C(=O)C(C)(O)C(O)C2CO1,train,5,0,1,269932 +pos,POS-C006296,CCC(C)C(O)C(C)(O)/C=C/C1=CC2=CC(=O)C(C)(O)C(O)C2CO1,train,5,0,1,271756 +pos,POS-C006297,CCC(C)C(OC(C)=O)C(=O)OC(C(=O)OC(C(=O)OC(C(=O)OC(C(=O)OCC(O)C(O)C(O)C(O)CO)C(C)CC)C(C)CC)C(C)CC)C(C)CC,train,5,0,1,418693 +pos,POS-C006298,CCC(C)C(OC(C)=O)C(=O)OC(C(=O)OC(C(=O)OC(C(=O)OCC(O)C(O)C(O)C(O)CO)C(C)CC)C(C)CC)C(C)CC,train,8,0,1,412156 +pos,POS-C006299,CCC(C)C1=NN(c2ccc(C(F)(F)F)nn2)C(=O)C1,train,8,0,1,25306 +pos,POS-C006300,CCC(C)C1NC(=O)C(Cc2ccccc2)NC(=O)C(CCCCCC(=O)C(C)O)NC(=O)C2CCCCN2C1=O,train,8,0,1,409865 +pos,POS-C006301,CCC(C)C1NC(=O)C(Cc2ccccc2)NC(=O)C(CCCCCC(=O)C(O)CO)NC(=O)C2CCCCN2C1=O,train,5,0,1,409886 +pos,POS-C006302,CCC(C)C1NC(=O)C2C(C)CCN2C(=O)C(CC(O)CO)OC(=O)CCNC(=O)C(C)N(C)C(=O)C(C(C)C)N(C)C1=O,train,5,0,1,407808 +pos,POS-C006304,CCC(C)C1NC(=O)C2CCCN2C(=O)C(CC(C)C(=O)O)OC(=O)CCNC(=O)C(C)N(C)C(=O)C(C(C)C)N(C)C1=O,train,8,0,1,407690 +pos,POS-C006306,CCC(C)C1NC(=O)C2CCCN2C(=O)C(CC(O)CO)OC(=O)CCNC(=O)C(C)N(C)C(=O)C(C(C)C)N(C)C1=O,train,15,0,1,404701 +pos,POS-C006307,CCC(C)C1NC(=O)C2CCCN2C(=O)C(NC(C)=O)C(C)OC(=O)C(Cc2ccc(OC)cc2)N(C)C(=O)C2CCCN2C(=O)C(C(C)C)NC1=O,train,8,0,1,418350 +pos,POS-C006309,CCC(C)C1NC(=O)c2c1n(C)c1ccccc1c2=O,train,5,0,1,134507 +pos,POS-C006310,CCC(C)CC(=O)OC1C(=O)C(CO)=CC(O)C1C(C)C,train,5,0,1,154462 +pos,POS-C006312,CCC(C)CC(C)CC(CO)CC(C)/C=C(C)/C=C(/CC(C)C(=O)O)C(=O)O,train,5,0,1,361287 +pos,POS-C006313,CCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@H]([C@H](O)CC(N)=O)NC(=O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O,train,5,0,1,425107 +pos,POS-C006314,CCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@H]([C@H](O)CC(N)=O)NC(=O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O,train,6,0,1,425270 +pos,POS-C006315,CCC(C)CCC(O)CC(=O)OC(CCCCC(C)C)CC(=O)NC(CO)C(=O)O,train,8,0,1,347367 +pos,POS-C006320,CCC(C)N(C)C(=O)c1cc2ccccc2c(-c2ccccc2Cl)n1,train,8,0,1,310092 +pos,POS-C006322,CCC(C)N(CC(=O)O)C(=O)c1ccc(F)cc1,train,5,0,1,507799 +pos,POS-C006323,CCC(C)N(CC(=O)OC)C(=O)c1nn(-c2ccc(C(C)C)cc2)cc1O,train,8,0,1,298021 +pos,POS-C006325,CCC(C)N1c2ccccc2C(=O)N(C)c2cnc(Nc3ccc(C(=O)N4CCC(N5CCN(C)CC5)CC4)cc3OC)nc21,train,5,0,1,414204 +pos,POS-C006326,CCC(C)NC(=O)C(C)N1CCC(c2c[nH]c3ccccc23)CC1,train,8,0,1,299978 +pos,POS-C006327,CCC(C)NC(=O)C1CCN(S(=O)(=O)c2cn(C(C)C)cn2)CC1,train,8,0,1,155028 +pos,POS-C006329,CCC(C)NC(=O)CCCn1nc(-c2cccs2)ccc1=O,train,8,0,1,520120 +pos,POS-C006330,CCC(C)NC(=O)CCn1c(=O)c2ccccc2n2c(=O)n(Cc3cccc(OC)c3)nc12,train,5,0,1,549215 +pos,POS-C006331,CCC(C)NC(=O)CN1CCN(C(=O)c2ccc(S(=O)(=O)NCC3CCCO3)cc2)CC1,train,8,0,1,346783 +pos,POS-C006333,CCC(C)NC(=O)Cn1c(=O)cc(-c2nc(C(C)C)no2)c2ccccc21,train,5,0,1,293316 +pos,POS-C006335,CCC(C)NC(=O)Cn1cnc2c(sc3nc(C)cc(C)c32)c1=O,train,5,0,1,524964 +pos,POS-C006336,CCC(C)NC(=O)Cn1ncc2c(c1=O)N(C)C(=O)CS2,train,10,0,1,452350 +pos,POS-C006337,CCC(C)NC(=O)NC1(C(F)(F)F)Oc2ccc(Cl)cc2O1,train,10,0,2,451342 +pos,POS-C006338,CCC(C)NC(=O)NCC(C)N1CCc2ccccc21,train,8,0,1,153450 +pos,POS-C006339,CCC(C)NC(=O)c1cc(S(N)(=O)=O)c(C)s1,train,5,0,1,5243 +pos,POS-C006340,CCC(C)NC(=O)c1cc2c(=O)n3cccc(C)c3nc2n1C,train,15,0,2,181033 +pos,POS-C006342,CCC(C)NC(=O)c1ccc(COc2ccc(Cl)cc2)o1,train,8,0,1,133623 +pos,POS-C006343,CCC(C)NC(=O)c1ccc(Cn2nc(C)c(S(=O)(=O)N(C)C)c2C)cc1,train,5,0,1,536762 +pos,POS-C006344,CCC(C)NC(=O)c1ccccc1NS(=O)(=O)c1ccccc1,train,8,0,1,180279 +pos,POS-C006345,CCC(C)NC(=O)c1nn(-c2ccc(OC)cc2)c(OC)cc1=O,train,8,0,1,183938 +pos,POS-C006346,CCC(C)NC(=O)c1nn(C)cc1I,train,8,0,1,442325 +pos,POS-C006348,CCC(C)NS(=O)(=O)c1c(C)[nH]c(C)c1-c1nnc(C)o1,train,9,0,1,51675 +pos,POS-C006349,CCC(C)NS(=O)(=O)c1ccc(OCC(=O)NCc2ccncc2)cc1,train,8,0,1,228697 +pos,POS-C006350,CCC(C)Nc1nc(N(C)C)nc(-n2cnc(SC)n2)n1,train,8,0,1,32852 +pos,POS-C006351,CCC(C)Nc1nc(NC(C)(C)C)nc(N2CCOCC2)n1,train,16,0,1,115273 +pos,POS-C006352,CCC(C)Nc1nc(OC(C(F)(F)F)C(F)(F)F)nc(N(CC)CC)n1,train,8,0,1,76585 +pos,POS-C006353,CCC(C)Nc1ncnc2c1cnn2Cc1ccc(Cl)cc1,train,8,0,1,133460 +pos,POS-C006355,CCC(C)OC(=O)c1c(N)n(C2CCCCC2)c2nc3ccccc3nc12,train,8,0,1,543318 +pos,POS-C006356,CCC(C)Oc1ccc(NC(=O)N2CCCn3nc(N)cc3C2)cc1,train,8,0,1,233780 +pos,POS-C006357,CCC(C)Oc1ccc(OCCSc2nc3ccccc3[nH]2)cc1,train,8,0,1,534839 +pos,POS-C006360,CCC(C)Sc1nnc(-c2cn(C)nc2OC)n1CCOC,train,8,0,1,78792 +pos,POS-C006361,CCC(C)Sc1nnc(-c2nn(Cc3ccccc3)c(=O)c3ccccc23)o1,train,8,0,1,308988 +pos,POS-C006362,CCC(C)Sc1nnc(Cn2c(=O)sc3ccccc32)n1-c1ccc(OC)cc1,train,8,0,1,313765 +pos,POS-C006363,CCC(C)[C@@H](CO)NC(=O)C1CCN(c2ccc3nnnn3n2)CC1,train,5,0,1,521316 +pos,POS-C006364,CCC(C)[C@@H]1NC(=O)[C@@H](C(C)CC)NC(=O)[C@H](C(C)C)NC(=O)[C@H]2CSSC[C@@H](NC1=O)C(=O)N2,train,5,0,1,361212 +pos,POS-C006365,CCC(C)[C@H](NC(=O)N1CCCc2ccccc21)C(=O)O,train,8,0,1,148314 +pos,POS-C006366,CCC(C)[C@H](NC(=O)N1CCN(C(=O)N[C@H](C(=O)O)C(C)CC)CC1)C(=O)O,train,5,0,1,238114 +pos,POS-C006367,CCC(C)[C@H](NC(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)C(=O)OC,train,6,0,1,380543 +pos,POS-C006368,CCC(C)[C@H](NC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)C(=O)OC,train,8,0,1,381504 +pos,POS-C006369,CCC(C)[C@H](NC(=O)NCc1ccccc1)C(=O)OC,train,5,0,1,110315 +pos,POS-C006370,CCC(C)[C@H](NC(=O)OC(C)(C)C)c1nnc(SCc2ccc(F)cc2)o1,train,5,0,1,268195 +pos,POS-C006371,CCC(C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@@H](OC)[C@H](NC)[C@@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2,train,8,0,1,556759 +pos,POS-C006372,CCC(C)c1ccc(Cn2c(C(C)O)nc3ccccc32)cc1,train,8,0,1,292177 +pos,POS-C006373,CCC(C)c1ccc(NC(=O)CSc2ncccn2)cc1,train,5,0,1,139713 +pos,POS-C006374,CCC(C)c1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1,train,5,0,1,262991 +pos,POS-C006375,CCC(C)c1ccc(NC(=O)Cn2nc(C(F)F)cc2C)cc1,train,8,0,1,182353 +pos,POS-C006376,CCC(C)c1ccc(NC(=O)c2cc3ccccc3c(=O)o2)cc1,train,5,0,1,280921 +pos,POS-C006377,CCC(C)c1ccc(OCC(=O)Nc2ccc3c(c2)OCCO3)cc1,train,8,0,1,291366 +pos,POS-C006378,CCC(C)c1ccc(OCC(=O)Nc2nnn(CC)n2)cc1,train,8,0,1,109140 +pos,POS-C006379,CCC(C)c1ccccc1NC(=O)c1ccc2nsnc2c1,train,8,0,1,168576 +pos,POS-C006380,CCC(C)c1ccccc1NC(=S)NC(=O)c1cccs1,train,5,0,1,135373 +pos,POS-C006381,CCC(C)c1ccccc1OC(=O)NC,train,5,0,1,30747 +pos,POS-C006384,CCC(C)n1c(-c2ccc(C)cc2)nc2nc3ccccc3nc21,train,8,0,1,282814 +pos,POS-C006386,CCC(C)n1cc(Cl)c(C(=O)O)n1,train,5,0,1,435258 +pos,POS-C006387,CCC(C)n1ccc(C(=O)O)n1,train,8,0,1,558504 +pos,POS-C006388,CCC(C)n1nc(C(=O)N2CCOc3ccc(OC)cc32)cc1C,train,8,0,1,228157 +pos,POS-C006390,CCC(C)n1nc(NC(=O)N2CCCN(C(=O)C(C)C)CC2)cc1C,train,5,0,1,238022 +pos,POS-C006391,CCC(C)n1nc(NC(=O)Nc2c(C)nn(C)c2C)cc1C,train,8,0,1,114002 +pos,POS-C006393,CCC(C)n1nc(NC(=O)c2scnc2C)cc1C,train,8,0,1,49505 +pos,POS-C006395,CCC(C)n1ncc(C(=O)O)c1C,train,7,0,1,442474 +pos,POS-C006397,CCC(C)n1ncc2c(-c3nc(-c4cnc5cnccn45)no3)cc(C)nc21,train,5,0,1,247592 +pos,POS-C006398,CCC(C)n1ncc2c(C(=O)Nc3c(C)nn(C)c3C)cc(C)nc21,train,8,0,1,232248 +pos,POS-C006399,CCC(C)n1ncc2c(C(=O)O)cc(C)nc21,train,8,0,1,27634 +pos,POS-C006400,CCC(C)n1ncc2cc(C(=O)O)cnc21,train,8,0,1,14421 +pos,POS-C006402,CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@H]5CO[C@](Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O,train,12,0,1,414957 +pos,POS-C006403,CCC(C)n1nnc2cc(S(=O)(=O)N(C)CC(=O)NCCc3c[nH]c4ccccc34)ccc21,train,8,0,1,547855 +pos,POS-C006404,CCC(C)n1nnc2cc(S(=O)(=O)N3CCC(C(=O)NCc4cccnc4)CC3)ccc21,train,5,0,1,343697 +pos,POS-C006405,CCC(CC#N)NC(=O)c1nnc2ccc(Br)cn12,train,5,0,1,449187 +pos,POS-C006406,CCC(CC(=O)N1CCC(O)(c2nn[nH]n2)CC1)c1ccccc1,train,5,0,1,191169 +pos,POS-C006407,CCC(CC(=O)Nc1c(C)ccn(C)c1=O)c1ccc(OC)cc1,train,8,0,1,264056 +pos,POS-C006408,CCC(CC(F)(F)F)C(=O)Nc1ccc(S(=O)(=O)N(C)C)cn1,train,8,0,1,48595 +pos,POS-C006409,CCC(CC)(C1=N[C@@H](Cc2ccccc2)CO1)C1=N[C@@H](Cc2ccccc2)CO1,train,5,0,1,379813 +pos,POS-C006412,CCC(CC)(CNC(=O)N1CCC(C)(C(=O)O)C1)OC,train,5,0,1,79889 +pos,POS-C006414,CCC(CC)(CO)CNC(=O)Nc1ncn(Cc2ccccc2)n1,train,5,0,1,194981 +pos,POS-C006416,CCC(CC)(CO)NCc1cn(-c2ccc(F)c(Cl)c2)nn1,train,8,0,1,105174 +pos,POS-C006417,CCC(CC)(NC(=O)C(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NC1(C(=O)NC(c2ccc(F)cc2)c2ccc(F)cc2)CCCC1,train,6,0,1,415389 +pos,POS-C006418,CCC(CC)(NC(=O)Cn1ccc2ccccc2c1=O)C(=O)OC,train,5,0,1,224788 +pos,POS-C006419,CCC(CC)C(=O)N1CCC(Cc2nnc(-c3ccccc3)o2)CC1,train,8,0,1,297898 +pos,POS-C006420,CCC(CC)C(=O)N1CCC(NC(=O)N(CC)CC)CC1,train,7,0,1,155369 +pos,POS-C006422,CCC(CC)C(=O)N1CCC(NC(=O)Nc2ccc(Oc3cccnc3)nc2)CC1,train,8,0,1,344683 +pos,POS-C006423,CCC(CC)C(=O)N1CCCC(COc2ccc(C(=O)N3CCC(C)CC3)cc2)C1,train,8,0,1,382688 +pos,POS-C006427,CCC(CC)C(=O)NCC(c1ccc(OC)cc1)c1c[nH]c2ccccc12,train,5,0,1,357644 +pos,POS-C006428,CCC(CC)C(=O)NCCNc1ccc(-n2cccn2)nn1,train,5,0,1,111506 +pos,POS-C006429,CCC(CC)C(=O)NCCNc1ccc(Nc2cccc(C)n2)nn1,train,16,0,2,531799 +pos,POS-C006430,CCC(CC)C(=O)Nc1nc(-c2ccc3c(c2)N(CC)C(=O)CO3)c(C)s1,train,8,0,1,295118 +pos,POS-C006432,CCC(CC)C(=O)Nc1nc2ccccc2n1CCc1ccccn1,train,8,0,1,539787 +pos,POS-C006433,CCC(CC)C(=O)Nc1nnc(-c2ccc(OC)c(OC)c2)s1,train,8,0,1,145841 +pos,POS-C006434,CCC(CC)C(=O)Nc1nonc1-c1ccc(OC)c(OC)c1,train,8,0,1,463781 +pos,POS-C006436,CCC(CC)C(c1ccc(Nc2nc3ccccc3s2)cc1)n1cncn1,train,5,0,1,316220 +pos,POS-C006437,CCC(CC)C1CC(NS(=O)(=O)c2cn(C)nn2)CCO1,train,5,0,1,452942 +pos,POS-C006440,CCC(CC)COC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)Oc1ccccc1,train,8,0,1,395668 +pos,POS-C006441,CCC(CC)N1CCN(Cc2nc3ccccc3c(=O)n2-c2ccc(F)cc2)CC1,train,7,0,1,369309 +pos,POS-C006445,CCC(CC)Nc1ccc2nnc(-c3ccccn3)n2n1,train,8,0,1,101298 +pos,POS-C006446,CCC(CC)Nc1ncnc2c1nnn2CC1CC1,train,8,0,1,452764 +pos,POS-C006447,CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O,train,13,0,1,79129 +pos,POS-C006450,CCC(CC)c1cc(N[C@H]2CC[C@H](N)C2)n2nccc2n1,train,5,0,1,153697 +pos,POS-C006452,CCC(CC)c1nnc(NC(=O)CS(=O)(=O)Cc2ccccc2)s1,train,5,0,1,463611 +pos,POS-C006454,CCC(CC)n1ccc2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(C#N)cc21,train,5,0,1,356007 +pos,POS-C006457,CCC(CC)n1nc(C(=O)N2CCN(C3CCS(=O)(=O)C3)CC2)cc1C,train,8,0,1,237866 +pos,POS-C006458,CCC(CC)n1nc(C)cc1C(=O)N(C)C1CCCc2c1cnn2C,train,8,0,1,272041 +pos,POS-C006460,CCC(CC)n1nc(C)cc1C(=O)N1CC[S+]([O-])CC1,train,8,0,1,455555 +pos,POS-C006463,CCC(CC)n1nccc1C(=O)N1CC(C)Oc2ncccc21,train,8,0,1,187648 +pos,POS-C006465,CCC(CC1CCC(C(C)C(=O)O)O1)OC(=O)C(C)C1CCC(CC(C)=O)O1,train,8,0,1,327338 +pos,POS-C006466,CCC(CCO[C@@H]1O[C@H](CO[C@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O,train,8,0,1,273356 +pos,POS-C006468,CCC(CNC(=O)[C@H]1CCCC(=O)N1)N1CCc2ccccc2C1,train,8,0,1,270080 +pos,POS-C006469,CCC(CNC(=O)c1ccc2c(n1)CNCC2)C(=O)O,train,5,0,1,73647 +pos,POS-C006472,CCC(CNc1cc(C)nc2ncnn12)(OC)c1ccccc1,train,16,0,1,184325 +pos,POS-C006473,CCC(CNc1ncnc2c1ncn2C)(OC)c1ccccc1,train,8,0,1,184423 +pos,POS-C006474,CCC(CNc1ncnc2cnccc12)(OC)c1ccccc1,train,8,0,1,218390 +pos,POS-C006476,CCC(CO)NC(=O)c1ccc2c(N)ncnc2c1,train,8,0,1,45907 +pos,POS-C006477,CCC(CO)NC(=O)c1ccccc1C(=O)c1ccc(Cl)cc1,train,5,0,1,209118 +pos,POS-C006479,CCC(CO)NCc1ccc(OCc2ccc3c(c2)OCO3)cc1,train,5,0,1,263442 +pos,POS-C006481,CCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C,train,16,0,1,546297 +pos,POS-C006482,CCC(COC(=O)c1ccccc1C)NC(=O)c1ccccc1C,train,5,0,1,291155 +pos,POS-C006485,CCC(Cc1ccccc1)c1nc(-c2cccnc2)no1,train,8,0,1,167098 +pos,POS-C006487,CCC(F)(F)C(C)(C)CN[C@@H]1CC(Cn2ccnc2)C[C@H]1O,train,8,0,1,154513 +pos,POS-C006488,CCC(N)(C(=O)O)c1cccc(Cl)c1,train,8,0,1,2407 +pos,POS-C006489,CCC(N)(C(=O)O)c1ccccc1,train,5,0,1,3667 +pos,POS-C006490,CCC(N)(CC)C(=O)NC(CC(=O)O)c1ccccc1,train,5,0,1,110279 +pos,POS-C006492,CCC(NC(=O)C(C)n1cccn1)(C(=O)O)c1ccc(Cl)cc1,train,5,0,1,462432 +pos,POS-C006493,CCC(NC(=O)C(Cc1cc(=O)[nH]c2ccccc12)NC(=O)c1ccc(Cl)cc1)C(=O)O,train,8,0,1,350467 +pos,POS-C006494,CCC(NC(=O)C1CCCN(S(C)(=O)=O)C1)c1ccc(C)cc1,train,5,0,1,471431 +pos,POS-C006495,CCC(NC(=O)C1CCCN1)C(=O)OC,train,5,0,1,5833 +pos,POS-C006499,CCC(NC(=O)CC(NC(=O)C(CO)NC(=O)C(CC)NC(=O)c1ccc[nH]1)c1ccccc1)C(=O)O,train,8,0,1,381541 +pos,POS-C006500,CCC(NC(=O)CC1C=CS(=O)(=O)C1)C1CCCCC1,train,5,0,1,114559 +pos,POS-C006502,CCC(NC(=O)CCc1c[nH]c2ccccc12)C(=O)O,train,5,0,1,458893 +pos,POS-C006503,CCC(NC(=O)Cc1c(C)nn(C)c1C)(C(=O)O)c1ccc(Cl)cc1,train,8,0,1,223368 +pos,POS-C006504,CCC(NC(=O)Cc1cccc(C(=O)O)c1)c1c(C)nn(C)c1C,train,8,0,1,228149 +pos,POS-C006507,CCC(NC(=O)N1CC2COCC(C1)O2)c1ccc(C(C)C)cc1,train,8,0,1,271210 +pos,POS-C006508,CCC(NC(=O)N1CCN(c2cccnn2)CC1)c1ccc(C)cc1,train,8,0,1,267534 +pos,POS-C006509,CCC(NC(=O)N1CCS(=O)(=O)CC1)c1nc(C)cs1,train,5,0,1,450669 +pos,POS-C006510,CCC(NC(=O)Nc1sc2c(c1C(N)=O)CCC2)(C(F)(F)F)C(F)(F)F,train,5,0,1,63727 +pos,POS-C006511,CCC(NC(=O)c1cc(=O)[nH]n1C)C1CCCCC1,train,5,0,1,78631 +pos,POS-C006512,CCC(NC(=O)c1cc(C)[nH]n1)(C(=O)O)c1ccc(Cl)cc1,train,5,0,1,92155 +pos,POS-C006513,CCC(NC(=O)c1cc(C2CC2)on1)(C(=O)OC)c1ccc(Cl)cc1,train,5,0,1,212577 +pos,POS-C006514,CCC(NC(=O)c1ccc(C)cc1C)c1c(C)noc1C,train,8,0,1,186514 +pos,POS-C006516,CCC(NC(=O)c1ccc2c(c1)nc1n2CCN(Cc2ccccc2)C1=O)c1cccs1,train,5,0,1,375966 +pos,POS-C006520,CCC(NC(=O)c1cnn(C)c1C)c1ccc2c(c1)OCCO2,train,5,0,1,183259 +pos,POS-C006521,CCC(NC(=O)c1ncoc1C)(C(=O)O)c1ccc(Cl)cc1,train,5,0,1,456842 +pos,POS-C006524,CCC(NC1CCN(CC(=O)NC)CC1)c1ccccc1,train,8,0,1,196331 +pos,POS-C006525,CCC(NC[C@H](O)c1ccc(Cl)cc1)c1ccc(OC)cc1,train,5,0,1,223533 +pos,POS-C006526,CCC(Nc1ccc(C)cc1C)C(=O)N/N=C/c1cccc(C)n1,train,16,0,2,264735 +pos,POS-C006527,CCC(O)(C(=O)N1CCC(C(=O)N2CCOCC2)CC1)c1cccc(Cl)c1,train,5,0,1,297551 +pos,POS-C006528,CCC(O)(C(=O)OCc1ccccc1NC(=O)CCC(=O)O)C(C)O,train,8,0,1,192064 +pos,POS-C006529,CCC(O)C(C)C1CCC(C(C)C(=O)O)O1,train,5,0,1,33836 +pos,POS-C006530,CCC(O)CC1CCC(C(C)C(=O)OC(C)CC2CCC(C(C)C(=O)O)O2)O1,train,8,0,1,327631 +pos,POS-C006532,CCC(O)CC1CCC(C(C)C(=O)OC(CC)CC2CCC(C(C)C(=O)O)O2)O1,train,8,0,1,347307 +pos,POS-C006533,CCC(O)CN1CCN(C(=O)Nc2cccc(OC)n2)CC1,train,5,0,1,460394 +pos,POS-C006535,CCC(O)c1nc2ccccc2n1CCCCOc1ccc(C)cc1,train,5,0,1,488104 +pos,POS-C006536,CCC(O)c1oc(=O)cc(OC)c1CO,train,8,0,1,4800 +pos,POS-C006537,CCC(OC1CCCC1)C(=O)NCC1(N2CCCCC2)CCN(C)CC1,train,8,0,1,327737 +pos,POS-C006538,CCC(OC1CCCCC1)C(=O)NC(C)c1nnc2n1CCCC2,train,8,0,1,237795 +pos,POS-C006541,CCC(Oc1cccc(C)c1)C(=O)Nc1c(C)cc(C)cc1C,train,5,0,1,295888 +pos,POS-C006542,CCC(Oc1cccc(NC(=O)c2cccc(OC)c2)c1)C(=O)c1ccccc1,train,5,0,1,365104 +pos,POS-C006543,CCC(Oc1ccccc1)C(=O)N1CCN(c2ccc(F)cc2)CC1,train,8,0,1,289013 +pos,POS-C006544,CCC(Oc1ccccc1)C(=O)NC(C)C1CC2CCC1C2,train,13,0,1,270778 +pos,POS-C006545,CCC(Oc1ccccc1)C(=O)Nc1cccc2ccccc12,train,8,0,1,482194 +pos,POS-C006546,CCC(Oc1ccccc1)C(=O)Nc1nc(-c2ccccc2)c(C)s1,train,8,0,1,282498 +pos,POS-C006547,CCC(Oc1ccccc1)c1nn2c(-c3cccnc3)nnc2s1,train,8,0,1,162846 +pos,POS-C006549,CCC(SC1=Nc2ccccc2C2=NC(C(C)C)C(=O)N12)C(=O)Nc1ccc(F)cc1,train,8,0,1,352200 +pos,POS-C006551,CCC(Sc1ccccc1)C(=O)Nc1nnc(-c2ccccc2)s1,train,5,0,1,207853 +pos,POS-C006552,CCC(Sc1ccnc2c1c(=O)n(C)c(=O)n2C)C(=O)OC,train,5,0,1,69432 +pos,POS-C006553,CCC(Sc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)O,train,8,0,1,246180 +pos,POS-C006554,CCC(Sc1nc(=O)cc(C)[nH]1)C(=O)Nc1sc2c(c1C#N)CCCC2,train,8,0,1,218931 +pos,POS-C006555,CCC(Sc1nc(=O)cc(N)n1CCc1ccccc1)C(=O)Nc1nc(-c2ccccc2)cs1,train,8,0,1,376791 +pos,POS-C006556,CCC(Sc1nc2c(c(=O)n1-c1ccc(C)cc1)SCC2)C(=O)OC,train,8,0,1,217846 +pos,POS-C006557,CCC(Sc1nc2c(c(=O)n1CC)SC(C)C2)C(=O)OC,train,8,0,1,75420 +pos,POS-C006558,CCC(Sc1nc2ccccc2c2nc(CCn3nc(C)cc3C)nn12)C(=O)NCc1ccco1,train,8,0,1,378433 +pos,POS-C006559,CCC(Sc1nc2ncccc2c(=O)n1Cc1ccccc1)C(=O)Nc1ccc(F)cc1,train,5,0,1,362933 +pos,POS-C006560,CCC(Sc1nc2nccnc2c(=O)n1Cc1ccc2c(c1)OCO2)C(=O)NC1CCCCC1,train,5,0,1,368379 +pos,POS-C006563,CCC(Sc1nnc2c3ccccc3n(CC)c2n1)C(=O)Nc1ccccc1OC,train,8,0,1,336624 +pos,POS-C006564,CCC(c1ccccc1)c1c(O)c2ccccc2oc1=O,train,13,0,1,205201 +pos,POS-C006565,CCC(c1ccccc1)c1nn2c(-c3ccccn3)nnc2s1,train,8,0,1,162896 +pos,POS-C006566,CCC(c1ccccc1)c1nn2c(CN3CCOCC3)nnc2s1,train,7,0,1,184968 +pos,POS-C006567,CCC/C=C/C=C/CC(CC(=O)O)NC(C)=O,train,8,0,1,52518 +pos,POS-C006569,CCC1(C(=O)N2CCC(c3cc(C(=O)O)on3)CC2)CC1,train,8,0,1,105966 +pos,POS-C006571,CCC1(C(=O)N[C@@H](C)c2ccc(Cl)cn2)CCOCC1,train,8,0,1,107670 +pos,POS-C006572,CCC1(C(=O)Nc2nc(C)c(C)s2)CCCN1,train,8,0,1,32180 +pos,POS-C006574,CCC1(C(=O)O)CCN(S(=O)(=O)c2cnc[nH]2)C1,train,5,0,1,503122 +pos,POS-C006575,CCC1(C)CCN(C(=O)c2cnc(C3CC3)nc2N)CC1,train,7,0,1,464632 +pos,POS-C006577,CCC1(C)CN(C(=O)NCc2cc(C)nc(N3CCCC3)c2)CCO1,train,7,0,1,481103 +pos,POS-C006578,CCC1(C)COCCN1C(=O)c1cc(-n2cccn2)ccn1,train,8,0,1,519228 +pos,POS-C006580,CCC1(C)COCCN1C(=O)c1cc(=O)n(-c2ccc(C)cc2)[nH]1,train,8,0,1,228165 +pos,POS-C006584,CCC1(C)COCCN1S(=O)(=O)c1c(C)ccc2ncccc12,train,8,0,1,186935 +pos,POS-C006585,CCC1(C)Cc2c(sc3nc(SCC(=O)OC)n(Cc4ccccc4)c(=O)c23)CO1,train,5,0,1,337703 +pos,POS-C006587,CCC1(C)NC(=O)N(CC(=O)Nc2ccc3c(c2)CCCN3C(C)=O)C1=O,train,8,0,1,265633 +pos,POS-C006588,CCC1(C)Oc2ccc(NC(=O)c3ccccc3SC)cc2O1,train,7,0,1,215511 +pos,POS-C006589,CCC1(CC)C(NC(=O)C(N)C2CCOCC2)CC1OC,train,13,0,1,155288 +pos,POS-C006590,CCC1(CC)CCC(NC(=O)NC[C@H]2OCCN(C)[C@@H]2c2cnn(C)c2)CC1,train,8,0,1,327673 +pos,POS-C006591,CCC1(CC)CN(C(=O)c2ccc(=O)n(C)n2)c2ccccc21,train,8,0,1,530452 +pos,POS-C006592,CCC1(CC)CN(S(=O)(=O)c2ccc(C)o2)C1,train,8,0,1,32401 +pos,POS-C006593,CCC1(CC)NC(=O)N(CC(=O)N(C)C(C)c2cc3ccccc3o2)C1=O,train,5,0,1,540085 +pos,POS-C006594,CCC1(CC)NC(=O)N(CC(=O)N2CC(C(=O)N3CCCCC3)Oc3ccccc32)C1=O,train,8,0,1,359300 +pos,POS-C006597,CCC1(CC)NC(=O)N(CC(=O)N[C@@H]2CCCc3ccc(F)cc32)C1=O,train,5,0,1,480608 +pos,POS-C006600,CCC1(CC)NC(=O)N(CC2CCCOC2)C1=O,train,5,0,1,52768 +pos,POS-C006603,CCC1(CO)CCN(C(=O)C2COCCO2)CC1,train,8,0,1,53397 +pos,POS-C006605,CCC1(CO)CCN(C(=O)Cn2cc3ccccc3n2)CC1,train,8,0,1,470291 +pos,POS-C006606,CCC1(CO)CCN(C(=O)NCc2cccn2C)CC1,train,10,0,1,114250 +pos,POS-C006607,CCC1(CO)CCN(C(=O)N[C@H](C)c2ccc(F)cc2F)CC1,train,8,0,1,192202 +pos,POS-C006608,CCC1(CO)CCN(C(=O)Nc2cccc(OC)c2)CC1,train,8,0,1,152452 +pos,POS-C006610,CCC1(CO)CCN(c2nc(-c3ccc(C)cc3)no2)CC1,train,5,0,1,470273 +pos,POS-C006611,CCC1(Cn2cc(-c3csc(-c4ccccn4)n3)nn2)COC1,train,8,0,1,132077 +pos,POS-C006613,CCC1(NC(=O)Nc2cccnc2OC)CCOCC1,train,5,0,1,76796 +pos,POS-C006614,CCC1(NC(=O)c2nccnc2N)CCOCC1,train,5,0,1,31574 +pos,POS-C006618,CCC1(O)CN(C(=O)CN2C(=O)c3ccccc3C2=O)C1,train,10,0,1,93663 +pos,POS-C006619,CCC1(O)CN(C(=O)Cn2cc(Br)ccc2=O)C1,train,5,0,1,27232 +pos,POS-C006620,CCC1(O)CN(C(=O)N[C@@H](C(C)C)C(F)(F)F)C1,train,5,0,1,18666 +pos,POS-C006622,CCC1(O)CN(C(=O)c2cn[nH]c2-c2ccccc2Cl)C1,train,5,0,1,92055 +pos,POS-C006624,CCC1(c2ccc(NC(=O)CCCc3c[nH]c4ccccc34)cc2)CCC(=O)NC1=O,train,8,0,1,378160 +pos,POS-C006625,CCC1(c2ccccc2)NC(=S)N(c2ccc(C)c(C)c2)N1,train,5,0,1,221843 +pos,POS-C006626,CCC1(c2cnc[nH]2)Cc2ccccc2C1,train,5,0,1,66321 +pos,POS-C006627,CCC1(c2nc(-c3ccncc3OC)no2)COC1,train,7,0,1,43565 +pos,POS-C006628,CCC12CCCN3CCc4c(n(c5ccccc45)C(O)C1)C32,train,6,0,1,480639 +pos,POS-C006629,CCC1=C(C(=O)OC)C(c2ccccc2Cl)N2NC=NC2=N1,train,5,0,1,89540 +pos,POS-C006630,CCC1=C(C)CN(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCC(C)CC3)cc2)C1=O,train,16,0,1,372079 +pos,POS-C006631,CCC1=C(C)CN(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)C1=O,train,10,0,1,145981 +pos,POS-C006632,CCC1=C(C[C@H]2NCCc3cc(OC)c(OC)cc32)C[C@H]2c3cc(OC)c(OC)cc3CCN2C1,train,5,0,1,497878 +pos,POS-C006633,CCC1=CC2CN3CCc4c([nH]c5ccccc45)[C@@](C(=O)OC)(C2)[C@@H]13,train,8,0,1,317451 +pos,POS-C006634,CCC1=C[C@@H]2CN3CCc4c([nH]c5ccccc45)[C@@](C(=O)OC)(C2)[C@@H]13,train,8,0,1,317417 +pos,POS-C006637,CCC1=NN(C(=O)COc2cc(C)cc(C)c2)C(O)(C(F)(F)F)C1,train,10,0,1,137290 +pos,POS-C006638,CCC1=NN(C(=O)c2ccc(OC)cc2)C(O)(c2ccccc2)C1,train,5,0,1,252757 +pos,POS-C006639,CCC1=NN(C(=O)c2ccncc2)C(O)(c2ccc(Br)cc2)C1,train,5,0,1,163164 +pos,POS-C006640,CCC1=NS(=O)(=O)c2cccnc2N1c1ccc(F)c(C)c1,train,5,0,1,87658 +pos,POS-C006641,CCC1=N[C@H]2C[C@@]3(C(=O)N(OC)c4ccccc43)[C@H]3C[C@@H]1[C@@H]2CO3,train,8,0,1,259065 +pos,POS-C006643,CCC1C(=O)NCCN1C(=O)CCC1CCCCO1,train,5,0,1,79063 +pos,POS-C006648,CCC1C(=O)NCCN1S(=O)(=O)c1ccc2nc(C)sc2c1,train,5,0,1,510249 +pos,POS-C006652,CCC1C/C(=C\c2cccnc2)C(=O)/C(=C/c2cccnc2)C1,train,5,0,1,282094 +pos,POS-C006653,CCC1C2CC3C4N(C)c5ccccc5C45CC(C2C5O)N3C1O,train,6,0,1,296475 +pos,POS-C006655,CCC1CC(C(=O)Nc2ccc(C)c(S(=O)(=O)Nc3ccc(Cl)cc3)c2)CC(=O)N1,train,8,0,1,316864 +pos,POS-C006656,CCC1CC(Cc2nc(-c3cncn3C)no2)CCO1,train,6,0,1,75728 +pos,POS-C006657,CCC1CC2CN3CCc4c([nH]c5ccccc45)C(C(=O)OC)(C2)C13,train,6,0,1,487990 +pos,POS-C006658,CCC1CCC(C(=O)N2CCN(Cc3ccccc3)CC2)CC1,train,8,0,1,300759 +pos,POS-C006659,CCC1CCC(N(C(=O)C[C@H](N)C(=O)O)C2CC2)CC1,train,5,0,1,114713 +pos,POS-C006660,CCC1CCC(N)(C(=O)O)CC1,train,5,0,1,443355 +pos,POS-C006661,CCC1CCC/C1=N/NC(=O)CCC(=O)Nc1ccccc1Cl,train,5,0,1,185910 +pos,POS-C006662,CCC1CCC2(CC1)NC(=O)N(CC(=O)Nc1ncn[nH]1)C2=O,train,5,0,1,455283 +pos,POS-C006663,CCC1CCCCC1NC(=O)NC1CCCC(N)C1,train,8,0,1,460498 +pos,POS-C006667,CCC1CCCCN1c1cc(SCC(=O)Nc2ccc(N(C)C)cc2)ncn1,train,8,0,1,325443 +pos,POS-C006669,CCC1CCCN(C(=O)c2cc(S(N)(=O)=O)oc2Cl)C1,train,5,0,1,30099 +pos,POS-C006670,CCC1CCCN1c1cc(C(=O)O)ccn1,train,8,0,1,29144 +pos,POS-C006671,CCC1CCN(S(=O)(=O)NCc2ocnc2C)CC1,train,8,0,1,33016 +pos,POS-C006672,CCC1CCc2c(sc(NC(=O)c3ccncc3)c2C#N)C1,train,8,0,1,168525 +pos,POS-C006674,CCC1CCc2nc(N)c(C#N)c(-c3ccccc3Cl)c2C1,train,6,0,1,208730 +pos,POS-C006676,CCC1CCc2nc(SCC(=O)NCC(=O)O)c(C#N)cc2C1,train,8,0,1,138947 +pos,POS-C006677,CCC1CCc2nc3sc(C(=O)NC4CCCC4)c(N)c3cc2C1,train,5,0,1,267431 +pos,POS-C006679,CCC1CN(C(=O)CC(C)c2c(C)n[nH]c2C)CC1O,train,7,0,1,114299 +pos,POS-C006680,CCC1CN(C(=O)c2cc(Cc3ccccc3)[nH]n2)CCO1,train,5,0,1,182998 +pos,POS-C006681,CCC1CN(C(=O)c2ccc(O)cc2F)CCO1,train,8,0,1,507814 +pos,POS-C006682,CCC1CN(C(=O)c2nc(OC)cc(OC)n2)c2ccccc2O1,train,8,0,1,176290 +pos,POS-C006683,CCC1CN(C(=O)c2oc(Br)cc2C)CCO1,train,5,0,1,28825 +pos,POS-C006684,CCC1CN(C)CCCN1S(=O)(=O)c1nc(C)c(C)s1,train,8,0,1,508484 +pos,POS-C006686,CCC1CN(Cc2cnn(-c3ccc(Br)cc3)c2)CC1O,train,8,0,1,141085 +pos,POS-C006687,CCC1CN(S(=O)(=O)C(C)C)CCC1NC(C)=O,train,5,0,1,33950 +pos,POS-C006688,CCC1CN(S(=O)(=O)c2cn(C)cn2)c2ccccc2O1,train,8,0,1,69065 +pos,POS-C006690,CCC1CN(c2ccccc2)CCN1C(=O)c1coc(C)n1,train,8,0,1,183106 +pos,POS-C006691,CCC1CN2C=NC(N3CCN(C(=O)CCc4c(C)noc4C)CC3)=CC2=N1,train,6,0,1,299633 +pos,POS-C006692,CCC1CN2C=NC(N3CCN(C(=O)COc4ccccc4)CC3)=CC2=N1,train,8,0,1,295482 +pos,POS-C006693,CCC1CN2C=NC(N3CCN(C(=O)c4ccc(Cl)s4)CC3)=CC2=N1,train,7,0,1,469027 +pos,POS-C006695,CCC1CN2C=NC(N3CCN(S(=O)(=O)c4cccc(OC)c4)CC3)=CC2=N1,train,6,0,1,267762 +pos,POS-C006697,CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1CC1=NCCc2cc(O)c(OC)cc21,train,8,0,1,400198 +pos,POS-C006698,CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1CC1=NCCc2cc(OC)c(OC)cc21,train,8,0,1,497883 +pos,POS-C006699,CCC1COCCN1C(=O)c1ccc(C(=O)O)s1,train,5,0,1,28473 +pos,POS-C006700,CCC1COCCN1C(=O)c1ccc2c(c1)ncn2C,train,8,0,1,102710 +pos,POS-C006701,CCC1COCCN1C(=O)c1coc(S(=O)(=O)NC)c1,train,5,0,1,31500 +pos,POS-C006702,CCC1COCCN1CCOc1cccc(C(=O)O)c1,train,8,0,1,109476 +pos,POS-C006703,CCC1C[N+]2([O-])CCc3cc(OC)c(OC)cc3C2CC1CC1NCCc2cc(OC)c(OC)cc21,train,8,0,1,404118 +pos,POS-C006704,CCC1Cc2ccccc2CN1C(=O)c1cc(C)[nH]n1,train,8,0,1,137668 +pos,POS-C006705,CCC1NC(=O)C2C(Cl)C(Cl)CN2C(=O)C(C(C)O)NC(=O)CC(c2ccccc2)NC(=O)C(CO)NC1=O,train,8,0,1,381439 +pos,POS-C006706,CCC1NC(=O)C2C(Cl)C(Cl)CN2C(=O)C(CC)NC(=O)CC(c2ccccc2)NC(=O)C(CO)NC1=O,train,8,0,1,381426 +pos,POS-C006707,CCC1NCCC1C(=O)O,train,8,0,1,501237 +pos,POS-C006708,CCC1Oc2cc(C(C)NCCc3ccc4c(c3)CCO4)ccc2NC1=O,train,5,0,1,340802 +pos,POS-C006710,CCC1Oc2ccc(S(=O)(=O)N3CCC(C(=O)NCc4ccco4)CC3)cc2NC1=O,train,8,0,1,320357 +pos,POS-C006711,CCC1Oc2ccccc2C(=O)N(CC(=O)c2cc(F)ccc2OC)C1=O,train,5,0,1,277783 +pos,POS-C006712,CCC1SC(CC)C(=O)N(CC(=O)NC2CCCCC2)C1=O,train,5,0,1,154141 +pos,POS-C006713,CCC1SC(CC)C(=O)N(CC(=O)Nc2cccc(C)c2C)C1=O,train,10,0,1,230912 +pos,POS-C006714,CCC1SC(N/N=C(\C)c2ccc(Br)cc2)=NC1=O,train,8,0,1,41067 +pos,POS-C006715,CCC1SC(N/N=C/c2c3ccccc3cc3ccccc23)=NC1=O,train,8,0,1,481610 +pos,POS-C006716,CCC1c2ccccc2CCN1C(=O)Cc1ccc(-n2cnnn2)cc1,train,5,0,1,285215 +pos,POS-C006717,CCC=CCC1=C(CCCCC(CCC(=O)O)OC(C)=O)CCC1=O,train,8,0,1,540852 +pos,POS-C006718,CCCC(=O)N(Cc1cc2ccccc2[nH]c1=O)c1ccc(C)c(C)c1,train,8,0,1,337501 +pos,POS-C006720,CCCC(=O)N1CCC(C(=O)Nc2ccc(OCC)cc2)CC1,train,5,0,1,477230 +pos,POS-C006722,CCCC(=O)N1CCCC(C(=O)N2CCCC2c2ccncc2)C1,train,8,0,1,270040 +pos,POS-C006723,CCCC(=O)N1CCCC(C(=O)Nc2cccc3c(=O)[nH]ccc23)C1,train,5,0,1,262008 +pos,POS-C006724,CCCC(=O)N1CCCC(COc2ccc(C(=O)NC3CC3)cc2)C1,train,8,0,1,298872 +pos,POS-C006727,CCCC(=O)N1CCCC1C(=O)NCc1nnc2n1CCCCC2,train,8,0,1,471688 +pos,POS-C006728,CCCC(=O)N1CCCCC1C(=O)Nc1nc2ccccc2[nH]1,train,16,0,1,187677 +pos,POS-C006729,CCCC(=O)N1CCN(c2nc3cc(C)cc(C)c3s2)CC1,train,8,0,1,190757 +pos,POS-C006730,CCCC(=O)N1CCc2c(-c3ccc(OC)cc3)cccc2[C@H]1C,train,8,0,1,542963 +pos,POS-C006732,CCCC(=O)NC(=S)Nc1cccc(-c2nc3ncccc3o2)c1,train,5,0,1,522828 +pos,POS-C006733,CCCC(=O)NC(=S)Nc1ccccc1N1CCOCC1,train,8,0,1,108475 +pos,POS-C006736,CCCC(=O)NCCc1csc(-c2ccc(Cl)cc2)n1,train,8,0,1,95172 +pos,POS-C006737,CCCC(=O)NCCn1c(=O)n(Cc2ccccc2)c2cccnc21,train,8,0,1,260101 +pos,POS-C006738,CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCCCCCNCCCCN,train,8,0,1,373100 +pos,POS-C006739,CCCC(=O)Nc1cc(-c2nc3ccc(C)cc3[nH]2)ccc1C,train,5,0,1,255702 +pos,POS-C006740,CCCC(=O)Nc1cc(C(=O)N2CCCCCC2)cn(C)c1=O,train,5,0,1,194567 +pos,POS-C006741,CCCC(=O)Nc1cc(C(=O)OC)ccc1N1CCOCC1,train,8,0,1,148664 +pos,POS-C006742,CCCC(=O)Nc1ccc(C(=O)NN=Cc2cccnc2)cc1,train,8,0,1,172183 +pos,POS-C006744,CCCC(=O)Nc1ccc(Cl)c(NC(=O)c2ccncc2)c1,train,8,0,1,125595 +pos,POS-C006745,CCCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)C2CC2)c1,train,8,0,1,98368 +pos,POS-C006746,CCCC(=O)Nc1ccc(NC(=O)c2ccc3nsnc3c2)cc1,train,8,0,1,522773 +pos,POS-C006747,CCCC(=O)Nc1ccc(Nc2nc(C)cc(N3CCCC3)n2)cc1,train,8,0,1,267595 +pos,POS-C006748,CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(C(C)=O)c1,train,16,0,1,236830 +pos,POS-C006749,CCCC(=O)Nc1ccc2c(c1)C(=O)CC(c1ccc(OC)cc1)O2,train,5,0,1,285883 +pos,POS-C006750,CCCC(=O)Nc1ccc2c(c1)C(=O)Nc1cc(Cl)ccc1O2,train,5,0,1,161223 +pos,POS-C006751,CCCC(=O)Nc1ccc2c(c1)CN(C(=O)c1ccco1)C(C(=O)N(C)C)C2,train,4,0,1,320167 +pos,POS-C006752,CCCC(=O)Nc1cccc(NC(=O)c2ccccc2Br)c1,train,5,0,1,165946 +pos,POS-C006754,CCCC(=O)Nc1nc2ccc(NC(=O)c3ccccc3F)cc2s1,train,8,0,1,527778 +pos,POS-C006755,CCCC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]2[C@H]1OC(=O)CCC,train,29,0,1,232166 +pos,POS-C006756,CCCC(=O)OCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc(Cl)c1Cl,train,5,0,1,315000 +pos,POS-C006757,CCCC(=O)OC[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C)cc21)OC(=O)CCC,train,20,0,2,554834 +pos,POS-C006758,CCCC(=O)O[C@@H]1[C@@H]2[C@@H](OC(C)=O)[C@]3(C)C(=O)[C@H]4[C@@H](OC(C)=O)C(C)(C)C[C@H]4[C@]3(C)C(=O)[C@@]2(OC(C)=O)C[C@@H]1C,train,5,0,1,407002 +pos,POS-C006759,CCCC(=O)O[C@]1(C(=O)CCl)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(=O)C[C@@]21C,train,13,0,1,496068 +pos,POS-C006760,CCCC(=O)O[C@]1(C(=O)COC(=O)CC)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,train,10,0,1,401059 +pos,POS-C006761,CCCC(=O)O[C@]1(C(=O)COC(C)=O)CC[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,train,13,0,1,395247 +pos,POS-C006762,CCCC(=O)c1c(O)c(C)c(O)c(CC2=C(O)C(C)(C)C(=O)C(C(C)=O)=C2O)c1O,train,5,0,1,341759 +pos,POS-C006763,CCCC(=O)c1c(OC)cc(O)c(CCO)c1O,train,5,0,1,49670 +pos,POS-C006764,CCCC(C(=O)N1CCCCC1c1ncon1)C(C)C,train,8,0,1,114263 +pos,POS-C006765,CCCC(C(=O)N1CCOCC1)N1C(=O)C2C3C=CC(C3)C2C1=O,train,5,0,1,231352 +pos,POS-C006766,CCCC(C(=O)NCc1cc(=O)[nH]c(=O)[nH]1)c1ccc(Cl)cc1,train,5,0,1,462442 +pos,POS-C006770,CCCC(C)CC(=O)NCc1ccc(-c2nn[nH]n2)cc1,train,5,0,1,108976 +pos,POS-C006771,CCCC(C)NC(=O)C1CCCN(C(=O)c2ccc(Br)cc2-n2cncn2)C1,train,5,0,1,296137 +pos,POS-C006775,CCCC(CC(=O)O)c1c(O)c2c(c3c1OC(C)(C)C=C3)O[C@H](C)[C@H](C)C2=O,train,8,0,1,343931 +pos,POS-C006776,CCCC(CC(=O)O)c1c(OC)c(CC=C(C)C)c(O)c2c1OC(C)C(C)C2=O,train,8,0,1,360427 +pos,POS-C006777,CCCC(CC(=O)O)c1c2c(c(O)c3c1OC(C)C(C)C3=O)C=CC(C)(C)O2,train,5,0,1,343899 +pos,POS-C006778,CCCC(CCC)C(=O)N1CCCN(C2=NS(=O)(=O)C(c3ccc(F)cc3)=C2C)CC1,train,8,0,1,359994 +pos,POS-C006780,CCCC(CCC)C(=O)NCc1n[nH]c(=O)c2ccccc12,train,10,0,1,470309 +pos,POS-C006781,CCCC(CCC)C(=O)NNc1cc(=O)c2c(=O)n(C)c(=O)n(C)c2[nH]1,train,5,0,1,195090 +pos,POS-C006784,CCCC(CCC)C(=O)Nc1c2c(nc3c1CCC3)CCCC2,train,16,0,2,300735 +pos,POS-C006785,CCCC(CCC)C(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1,train,8,0,1,194091 +pos,POS-C006786,CCCC(CCC)C(N)=O,train,13,0,1,436469 +pos,POS-C006787,CCCC(Cn1cncn1)c1ccc(Cl)cc1Cl,train,5,0,1,42852 +pos,POS-C006788,CCCC(N)C(=O)N(C)Cc1nc(=O)c2sccc2[nH]1,train,5,0,1,49323 +pos,POS-C006789,CCCC(NC(=O)/C(C#N)=C/c1nc(Cl)ccc1Cl)c1ccc(OCCN2CCOCC2)cc1,train,5,0,1,550474 +pos,POS-C006790,CCCC(NC(=O)COc1ccc2c(C)c(Cc3ccccc3)c(=O)oc2c1C)C(=O)O,train,5,0,1,378626 +pos,POS-C006791,CCCC(NC(=O)Cc1ccc(-n2cnnn2)cc1)C(=O)Nc1cccc(N2CCCC2)c1,train,8,0,1,549572 +pos,POS-C006792,CCCC(NC(=O)Cc1ccc(OCC)c(OCC)c1)C(=O)Nc1nc2ccccc2[nH]1,train,8,0,1,370375 +pos,POS-C006794,CCCC(NC(CCC)C(O)c1ccccc1)C(O)c1ccccc1,train,16,0,1,491229 +pos,POS-C006795,CCCC(NCc1ccc(OCC(N)=O)c(OC)c1)c1ccccc1,train,5,0,1,296630 +pos,POS-C006796,CCCC(O)C(O)C1CC(OC)=CC(=O)O1,train,5,0,1,18631 +pos,POS-C006797,CCCC/C(=N/NC(=O)c1ccc(Br)o1)c1ccccc1,train,5,0,1,129302 +pos,POS-C006798,CCCC/C(=N\NC(=S)Nc1cccc(C)c1)c1ccccc1,train,5,0,1,535130 +pos,POS-C006799,CCCC/C=C\CCCCCCCc1cc(=O)c2ccccc2n1C,train,6,0,1,360732 +pos,POS-C006802,CCCC1(CO)CCCN1C(=O)C(C)n1cncn1,train,8,0,1,52984 +pos,POS-C006806,CCCC1=C(C(=O)OCC)C(c2cccc(OC)c2OC)NC(=O)N1,train,8,0,1,231428 +pos,POS-C006807,CCCC1=CC2=C(CO1)C(=O)C(C)(O)C(OC(=O)c1c(C)cc(OC)cc1O)C2,train,8,0,1,341725 +pos,POS-C006808,CCCC1=CC2=C(CO1)C(=O)C(C)(OC(=O)c1c(C)cc(OC)cc1O)C(O)C2,train,8,0,1,341717 +pos,POS-C006810,CCCC1C(=O)NCCN1c1nc(C)cc(OC)n1,train,8,0,1,51455 +pos,POS-C006811,CCCC1CC(C)(c2csc(Nc3ccc(C)cc3)n2)OC1=O,train,16,0,1,475164 +pos,POS-C006812,CCCC1CCC(C(=O)Nc2ccccc2N2CCOCC2)CC1,train,5,0,1,300866 +pos,POS-C006813,CCCC1CCCCC1CNC(=O)N1CC(=O)N(C)C1,train,5,0,1,115034 +pos,POS-C006814,CCCC1CCc2c(sc(NC(=O)c3ccc(Br)o3)c2C(N)=O)C1,train,3,0,1,173778 +pos,POS-C006815,CCCC1COC(Cn2cncn2)(c2ccc(Cl)cc2Cl)O1,train,5,0,1,513573 +pos,POS-C006816,CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1,train,12,0,1,381916 +pos,POS-C006820,CCCCC(=O)N1CC2(CC)CN(C(=O)CCCC)CC(CC)(C1)C2=O,train,8,0,1,327434 +pos,POS-C006823,CCCCC(=O)N1CCN(c2cnnc(N3CCCC3)c2)CC1,train,5,0,1,196656 +pos,POS-C006826,CCCCC(=O)NC(=S)Nc1ccccc1N1CCCCC1,train,15,0,1,194803 +pos,POS-C006828,CCCCC(=O)Nc1ccc(C(=O)OC2CCCCC2)cc1,train,5,0,1,476967 +pos,POS-C006829,CCCCC(=O)Nc1ccc(NC(=O)c2cccs2)cc1OC,train,8,0,1,180263 +pos,POS-C006831,CCCCC(=O)Nc1ccc(SCc2nnc(-c3ccc4c(c3)OCO4)o2)cc1,train,8,0,1,311395 +pos,POS-C006832,CCCCC(=O)Nc1nc(-c2ccccc2)c(C(=O)OCC)s1,train,8,0,1,180271 +pos,POS-C006834,CCCCC(=O)Nc1nnc(-c2ccc(C(F)(F)F)cc2)o1,train,8,0,1,60916 +pos,POS-C006835,CCCCC(=O)Nc1nnc(COc2ccc(C(C)(C)C)cc2)s1,train,8,0,1,233138 +pos,POS-C006836,CCCCC(=O)Nc1nnc(Cc2ccc(Cl)cc2Cl)s1,train,5,0,1,62841 +pos,POS-C006837,CCCCC(=O)Nc1nonc1-c1ccc(OCC)c(C)c1,train,5,0,1,145599 +pos,POS-C006838,CCCCC(=O)OCC(=O)[C@H]1[C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,train,13,0,1,395702 +pos,POS-C006839,CCCCC(=O)O[C@]1(C(=O)CO)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,train,8,0,1,396136 +pos,POS-C006841,CCCCC(C)C(OC(=O)CC(CC(=O)O)C(=O)O)C(CC(C)CCCCCCC(O)CC(O)C(C)NC(C)=O)OC(=O)CC(CC(=O)O)C(=O)O,train,8,0,1,499207 +pos,POS-C006842,CCCCC(CC)C(=O)Nc1ccc(N2CCOCC2)c2nonc12,train,5,0,1,235397 +pos,POS-C006843,CCCCC(CC)C(=O)Nc1nnc(CC2CCCC2)s1,train,16,0,1,465274 +pos,POS-C006844,CCCCC(CC)C(=O)Nc1nnc(Cc2ccc(OC)cc2)s1,train,5,0,1,233077 +pos,POS-C006847,CCCCC(CC)CN=C(N)NC(N)=NCCCCCCN=C(N)NC(N)=NCC(CC)CCCC,train,5,0,1,390549 +pos,POS-C006849,CCCCC(CC)CNC(=O)c1c(-c2ccccc2)noc1C,train,5,0,1,536138 +pos,POS-C006851,CCCCC(CC)CNC(=O)c1nn(C)c(=O)[nH]1,train,5,0,1,33462 +pos,POS-C006852,CCCCC(CC)COC(=O)c1ncnc2[nH]ccc12,train,8,0,1,108285 +pos,POS-C006853,CCCCC(NC(=O)C(C)Oc1ccc2c(CCC)cc(=O)oc2c1C)C(=O)O,train,8,0,1,546328 +pos,POS-C006854,CCCCC(NC(=O)CCc1c[nH]c2ccccc12)C(=O)O,train,5,0,1,186793 +pos,POS-C006855,CCCCC(NC(=O)c1cc2c(OC)ccc(OC)c2[nH]1)C(=O)O,train,4,0,1,525918 +pos,POS-C006856,CCCCC(NC(=O)c1cc2ccccc2[nH]1)C(=O)O,train,4,0,1,458883 +pos,POS-C006857,CCCCC(Nc1cc(C)nc2ncnn12)C(=O)O,train,8,0,1,30615 +pos,POS-C006858,CCCCC(O)(Cn1cncn1)c1ccc(Cl)cc1Cl,train,5,0,1,67945 +pos,POS-C006859,CCCCC/C(=N/NC(=O)C1C2CCCCC21)c1ccccc1,train,8,0,1,298736 +pos,POS-C006860,CCCCC/C(=N/NC(=O)COc1ccccc1)c1ccccc1,train,5,0,1,292439 +pos,POS-C006861,CCCCC/C=C/C(CCCCCCC/C=C/C=C/C(=O)N1CCCCC1)OO,train,5,0,1,495497 +pos,POS-C006864,CCCCC/C=C\C/C=C\CCCCCCCC(=O)NCc1cccc(OC)c1,train,8,0,1,389858 +pos,POS-C006865,CCCCC/C=C\C/C=C\CCCCCCCC(=O)NCc1ccccc1,train,8,0,1,382779 +pos,POS-C006866,CCCCC1(C2CCCC2)Cc2cc(OCCCC(=O)O)c(Cl)c(Cl)c2C1=O,train,5,0,1,342801 +pos,POS-C006868,CCCCC1(COC(=O)CCC(=O)O)C(=O)N(c2ccccc2)N(c2ccccc2)C1=O,train,5,0,1,493937 +pos,POS-C006869,CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,train,15,0,1,379087 +pos,POS-C006870,CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2noc(C)c2C)c(COCC)c1,train,4,0,1,411034 +pos,POS-C006872,CCCCC1CCC(C(=O)N(Cc2ccc(OC)cc2)C2CCS(=O)(=O)C2)CC1,train,5,0,1,548356 +pos,POS-C006874,CCCCC1CCC(C(=O)NCCc2ccc(OC)c(OC)c2)CC1,train,5,0,1,327115 +pos,POS-C006876,CCCCC1CCC(C(=O)NNS(=O)(=O)c2ccc3ccccc3c2)CC1,train,8,0,1,324072 +pos,POS-C006877,CCCCC1CCC(C(=O)Nc2nnc(S(=O)(=O)CCC)s2)CC1,train,3,0,1,154588 +pos,POS-C006878,CCCCC1CCC(C(C)OC(=O)c2ccccc2C(=O)O)CC1,train,4,0,1,299812 +pos,POS-C006879,CCCCC1CCC(CNC(=O)NCC2CCS(=O)(=O)C2)CC1,train,8,0,1,197862 +pos,POS-C006880,CCCCC1CCC(c2nc(C#N)c(N3CCOCC3)o2)CC1,train,5,0,1,235960 +pos,POS-C006881,CCCCC1CCC(c2nc(C#N)c(NCCCN3CCOCC3)o2)CC1,train,8,0,1,327153 +pos,POS-C006883,CCCCC1CN2CCc3cc(OC)c(OC)cc3C2CC1=O,train,8,0,1,270902 +pos,POS-C006885,CCCCCC(=O)N(CN1C(=O)CCC1=O)c1ccccc1,train,8,0,1,186867 +pos,POS-C006888,CCCCCC(=O)N[C@@H](c1ccccc1)[C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C,train,8,0,1,422899 +pos,POS-C006889,CCCCCC(=O)Nc1ncc2c(n1)CC(c1ccco1)CC2=O,train,12,0,2,221120 +pos,POS-C006890,CCCCCC(=O)OC1C=C2C(=O)OCC2(O)C2(C)CCC(O)C(C)(C)C12,train,5,0,1,544135 +pos,POS-C006891,CCCCCC(=O)OC1C=C2COC(=O)C2(O)C2(C)C(O)CCC(C)(C)C12,train,5,0,1,544130 +pos,POS-C006892,CCCCCC(=O)O[C@@H]1[C@H](OC[C@H](O)[C@H](O)CO)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(=O)CCCCCCCCCCCCCO,train,5,0,1,414772 +pos,POS-C006893,CCCCCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C,train,8,0,1,497165 +pos,POS-C006895,CCCCCC(C)OC(=O)COc1ccc(Cl)c2cccnc12,train,8,0,1,530807 +pos,POS-C006896,CCCCCC(O)CC(=O)O[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OCC(O)CCCCCCCCCCCC(O)CC(=O)O)O[C@@H]2COC(C)=O)O[C@H](CO)[C@@H](O)[C@@H]1OC(C)=O,train,5,0,1,419873 +pos,POS-C006897,CCCCCC(O)CC(O)CC(=O)OC(CCCCC)CC(O)CC(=O)OC(CC(=O)O)CC(O)CCCCC,train,5,0,1,408086 +pos,POS-C006900,CCCCCC(O)CCC(=O)NNC1=CC(=O)CC(C)(C)C1,train,10,0,1,197681 +pos,POS-C006901,CCCCCC(O)c1c(O)cc2c(c1O)C(=O)c1c(O)cc(O)cc1C2=O,train,5,0,1,482485 +pos,POS-C006902,CCCCCC1CC(CC(C)C(=O)Nc2nncs2)C(=O)O1,train,13,0,1,112484 +pos,POS-C006903,CCCCCCC(=O)CCCCCC/C=C/C[C@@H](O)[C@H](O)[C@@](N)(CO)C(=O)O,train,8,0,1,327768 +pos,POS-C006904,CCCCCCC(O)CCCCCC/C=C/[C@H](O)[C@@H](OC(C)=O)[C@H](O)[C@H](N)C(=O)O,train,8,0,1,347385 +pos,POS-C006905,CCCCCCC/C=C/C=C/C(=O)NCCc1ccc(O)cc1,train,8,0,1,300615 +pos,POS-C006906,CCCCCCC1OC23OC1CCC2CCC(O)C3O,train,8,0,1,521427 +pos,POS-C006907,CCCCCCCC(=O)/C=C/c1ccc(O)c(OC)c1,train,8,0,1,193958 +pos,POS-C006909,CCCCCCCC(=O)NCc1ccc(O)c(OC)c1,train,5,0,1,153992 +pos,POS-C006910,CCCCCCCC(=O)N[C@H](CN1CCCC1)[C@H](O)c1ccc2c(c1)OCCO2,train,32,0,1,360981 +pos,POS-C006912,CCCCCCCC(=O)c1c(O)cc(O)cc1CC(=O)OCC,train,5,0,1,235675 +pos,POS-C006914,CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(F)(F)[C@@H]1O,train,10,0,1,396927 +pos,POS-C006915,CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@@H](O)[C@@H]1O,train,5,0,1,397235 +pos,POS-C006917,CCCCCCCC/C=C\CCCCCCCC(=O)NCCO,train,8,0,1,302400 +pos,POS-C006918,CCCCCCCC/C=C\CCCCCCCC(=O)NCc1cccc(OC)c1,train,8,0,1,389922 +pos,POS-C006920,CCCCCCCC/C=C\CCCCCCCC(N)=O,train,5,0,1,238435 +pos,POS-C006922,CCCCCCCCC(=O)N[C@H](CN1CCCC1)[C@H](O)c1ccc2c(c1)OCCO2,train,8,0,1,372593 +pos,POS-C006923,CCCCCCCCC/C(=C\C1=C(C)C(=O)C(OC)=C(OC)C1=O)C(=O)O,train,4,0,1,326289 +pos,POS-C006924,CCCCCCCCC/C=C/C(=O)CCc1ccc(O)c(OC)c1,train,4,0,1,326945 +pos,POS-C006925,CCCCCCCCCC(=O)NCc1ccc(O)c(OC)c1,train,8,0,1,237635 +pos,POS-C006928,CCCCCCCCCC1OC(=O)C(CO)NC(=O)C(C(C)O)NC(=O)C(C(C)C)NC(=O)C(C)C(O)C1C,train,8,0,1,401534 +pos,POS-C006929,CCCCCCCCCCC(C)C(O)C(C)C(=O)NC(C(=O)NC(C(=O)NC(CO)C(=O)OC)C(C)O)C(C)C,train,8,0,1,404789 +pos,POS-C006930,CCCCCCCCCCC(C)C1OC(=O)C(CO)NC(=O)C(C(C)O)NC(=O)C(C(C)C)NC(=O)C1C,train,8,0,1,401503 +pos,POS-C006931,CCCCCCCCCCCC(=O)OCN1C(=O)CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc21,train,5,0,1,416223 +pos,POS-C006932,CCCCCCCCCCCC(=O)O[C@@]12C[C@@H](C)[C@]3(O)C4C=C(C)C(=O)[C@@]4(O)[C@H](O)[C@@]4(CO)O[C@H]4[C@H]3[C@@H]1C2(C)C,train,5,0,1,412010 +pos,POS-C006936,CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(C)=O,train,5,0,1,302430 +pos,POS-C006938,CCCCCCCCCCCCCC(=O)OCC(O)CO,train,5,0,1,471742 +pos,POS-C006940,CCCCCCCCCCCCCCC(=O)NCc1ccccc1,train,3,0,1,347268 +pos,POS-C006942,CCCCCCCCCCCCCCCC(=O)NC(C)C,train,5,0,1,273442 +pos,POS-C006943,CCCCCCCCCCCCCCCC(=O)NCCCC[C@@H](N)C(=O)NCCCNCCCCNCCCN,train,5,0,1,412189 +pos,POS-C006944,CCCCCCCCCCCCCCCC(=O)NCCO,train,5,0,1,238450 +pos,POS-C006945,CCCCCCCCCCCCCCCC(=O)NCc1ccc(O)c(OC)c1,train,8,0,1,373078 +pos,POS-C006946,CCCCCCCCCCCCCCCC(=O)NCc1cccc(OC)c1,train,8,0,1,373070 +pos,POS-C006947,CCCCCCCCCCCCCCCC(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2C#N)c(=O)n1,train,5,0,1,389871 +pos,POS-C006948,CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@@H](O)[C@@H]([C@H](NC(=O)[C@@H]2C[C@@H](CCC)CN2C)[C@H](C)Cl)O[C@@H]1SC,train,13,0,1,414782 +pos,POS-C006949,CCCCCCCCCCCCCCCCCC(=O)NCc1cccc(OC)c1,train,2,0,1,390140 +pos,POS-C006950,CCCCCCCCCCCCCCCCCCN(CCO)CCO,train,4,0,1,546623 +pos,POS-C006952,CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](N)CO,train,8,0,1,238505 +pos,POS-C006953,CCCCCCCCCCCCCc1cc(=O)c2ccccc2n1C,train,5,0,1,360957 +pos,POS-C006955,CCCCCCCCCCCCNC(=O)NC1CCCCC1,train,5,0,1,273403 +pos,POS-C006956,CCCCCCCCCCCCc1ccc(S(=O)(=O)Nc2nncs2)cc1,train,5,0,1,301584 +pos,POS-C006957,CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@H](CC(C)C)NC=O,train,5,0,1,404745 +pos,POS-C006959,CCCCCCCCCc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)cc(O)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,train,5,0,1,397080 +pos,POS-C006961,CCCCCCCCCc1cc(=O)c2ccccc2n1C,train,6,0,1,536569 +pos,POS-C006962,CCCCCCCCN=c1ccn(CCCCCCCCCCn2ccc(=NCCCCCCCC)cc2)cc1,train,5,0,1,416895 +pos,POS-C006963,CCCCCCCCNc1cc(=O)[nH]c(=O)[nH]1,train,5,0,1,32988 +pos,POS-C006964,CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC,train,5,0,1,550011 +pos,POS-C006965,CCCCCCCCc1ccc(CCC(N)(CO)CO)cc1,train,29,0,1,273117 +pos,POS-C006966,CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1,train,16,0,1,302265 +pos,POS-C006968,CCCCCCCc1[nH]c2ccccc2c(=O)c1O,train,6,0,1,520416 +pos,POS-C006969,CCCCCCCc1cc(=O)c2ccccc2[nH]1,train,6,0,1,147084 +pos,POS-C006970,CCCCCCCc1cc(=O)c2ccccc2n1C,train,5,0,1,191636 +pos,POS-C006972,CCCCCCNC(=O)CC1SC(Nc2ccc(Cl)cc2)=NC1=O,train,5,0,1,185933 +pos,POS-C006973,CCCCCCNC(=O)c1cc(-c2ccco2)nc2ccccc12,train,5,0,1,287017 +pos,POS-C006974,CCCCCCNC(N)=NCc1ccccc1,train,5,0,1,511571 +pos,POS-C006975,CCCCCCNc1nc(Cl)nc(NC(C)(C)CO)n1,train,16,0,2,508531 +pos,POS-C006976,CCCCCCOC(=O)/N=C(\N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)O)c4ccccn4)ccc3n2C)cc1,train,5,0,1,410755 +pos,POS-C006978,CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1,train,23,0,1,498923 +pos,POS-C006979,CCCCCCOC(=O)c1cc(=O)c(O)c2c(O)c(O)c(OC)cc2c1,train,4,0,1,261053 +pos,POS-C006980,CCCCCCOC(=O)c1ccccc1C(=O)c1ccc(N(CC)CC)cc1O,train,8,0,1,371185 +pos,POS-C006982,CCCCCCO[C@@H](C)c1cccc(-c2csc(NC(=O)c3cc(Cl)c(/C=C(\C)C(=O)O)c(Cl)c3)n2)c1OC,train,7,0,1,402746 +pos,POS-C006983,CCCCCCOc1ccc(C(=O)N2CC(C)CC(C)C2)cc1,train,8,0,1,301748 +pos,POS-C006986,CCCCCCSc1nnc2c(n1)OC(C)Nc1ccccc1-2,train,8,0,1,470101 +pos,POS-C006987,CCCCCCSc1nnc2c(n1)[nH]c1ccc(CC)cc12,train,13,0,2,188873 +pos,POS-C006988,CCCCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O,train,5,0,1,357286 +pos,POS-C006990,CCCCCCc1ccc(/C(C)=N/NC(=O)c2ccoc2C)cc1,train,8,0,1,296514 +pos,POS-C006991,CCCCCCc1ccc(/C(C)=N/NC(=O)c2n[nH]c3c2CCC3)cc1,train,8,0,1,324130 +pos,POS-C006992,CCCCCCc1nnc(NC(=O)CCc2ccccc2)s1,train,5,0,1,190744 +pos,POS-C006993,CCCCCCn1c(=O)c(C(=O)OCC)c(O)c2ccccc21,train,8,0,1,229909 +pos,POS-C006994,CCCCCCn1c(=O)c2c(nc3n2CCS3)n(C)c1=O,train,8,0,1,75785 +pos,POS-C006995,CCCCCCn1c(O)c(N=NC(=O)c2ccccc2)c2ccccc21,train,8,0,1,487370 +pos,POS-C006996,CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O,train,16,0,1,559347 +pos,POS-C006997,CCCCCN(CCCCC)C(=O)C(CCC(=O)O)NC(=O)c1ccc(Cl)c(Cl)c1,train,5,0,1,346068 +pos,POS-C006998,CCCCCN(CCCOC)C(=O)C(CCC(=O)O)NC(=O)c1ccc(Cl)c(Cl)c1,train,5,0,1,325696 +pos,POS-C007000,CCCCCN1CCCn2c1nc1c2c(=O)n(C)c(=O)n1C,train,8,0,1,112939 +pos,POS-C007001,CCCCCN=C(N)N/N=C/c1c[nH]c2ccc(OC)cc12,train,16,0,1,151335 +pos,POS-C007002,CCCCCNC(=O)CC(C)CC1=NS(=O)(=O)c2ccccc2N1,train,5,0,1,471196 +pos,POS-C007003,CCCCCNC(=O)N1CCC(CN(Cc2ccc(Cl)cc2)Cc2ccc([N+](=O)[O-])s2)C1,train,8,0,1,493229 +pos,POS-C007005,CCCCCNc1c2c(nc3ccccc13)CC(C)(C)CC2=O,train,11,0,2,484463 +pos,POS-C007006,CCCCCOC(=O)C1=C(C)NC(=S)NC1c1ccccc1OCCC,train,8,0,1,298916 +pos,POS-C007009,CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,train,10,0,1,109971 +pos,POS-C007010,CCCCCOC(=O)c1ccc(NC(=O)C2C3CC4OC(=O)C2C4C3)cc1,train,8,0,1,321115 +pos,POS-C007011,CCCCCOC(=O)c1ccc(Nc2nc(=O)[nH]nc2C)cc1,train,5,0,1,143775 +pos,POS-C007012,CCCCCOC1CCC(NC(=O)c2cnn3c(C)cc(C)nc23)CC1,train,5,0,1,301094 +pos,POS-C007014,CCCCCOc1ccc(-c2ccc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)[C@@H]5[C@@H](O)[C@@H](C)CN5C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@H](O)[C@@H](O)c5ccc(O)cc5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H]([C@@H](C)O)NC4=O)cc3)cc2)cc1,train,9,0,1,426500 +pos,POS-C007015,CCCCCOc1ccc(C(=O)Nc2cc(C)nn2C)cc1,train,8,0,1,470450 +pos,POS-C007016,CCCCCOc1ccc(C2Nc3ccccc3C(=O)N2NC(=O)c2ccncc2)cc1,train,8,0,1,377441 +pos,POS-C007017,CCCCCOc1ccc(CSc2n[nH]c(CC)n2)cc1,train,16,0,1,151169 +pos,POS-C007018,CCCCCOc1ccccc1/C(=C\SC)n1ccnc1,train,26,0,1,469945 +pos,POS-C007019,CCCCCOc1nc(N)nc2nc(SCC(=O)c3ccccc3)cnc12,train,8,0,1,257279 +pos,POS-C007021,CCCCC[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)N1CCC[C@H]1CO)C(C)C,train,8,0,1,273281 +pos,POS-C007022,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O,train,20,0,1,548254 +pos,POS-C007023,CCCCCc1c(C)[nH]c(SCc2cc(C)ccc2C)nc1=O,train,8,0,1,268623 +pos,POS-C007024,CCCCCc1c(C)[nH]c(SCc2ccccc2Cl)nc1=O,train,5,0,1,525243 +pos,POS-C007028,CCCCCc1cc2cc(O)cc(Oc3c(O)cc(O)cc3CCCCC)c2c(=O)o1,train,8,0,1,550751 +pos,POS-C007029,CCCCCc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1,train,5,0,1,316541 +pos,POS-C007030,CCCCCc1nc(N)c(C#N)c(-c2ccco2)c1CCCC,train,12,0,2,266691 +pos,POS-C007032,CCCCCn1c(-c2ccc(F)cc2)nc2nc3ccccc3nc21,train,8,0,1,482032 +pos,POS-C007033,CCCCCn1c(=O)[nH]c2cc(C(=O)NCCCOC)ccc2c1=O,train,8,0,1,476842 +pos,POS-C007034,CCCCCn1c(CCCNC(=O)C(C)C)nc2ccccc21,train,8,0,1,271766 +pos,POS-C007036,CCCCCn1c(SC(C)CC)nc2c1c(=O)[nH]c(=O)n2C,train,8,0,1,113903 +pos,POS-C007039,CCCCCn1nc(C)c(/C=N/NC(=O)CC2NCCNC2=O)c1C,train,13,0,1,526928 +pos,POS-C007040,CCCCN(C(=O)Cn1nc(C(=O)N2CCN(C)CC2)cc1C)c1ccccc1,train,5,0,1,345880 +pos,POS-C007041,CCCCN(C(=O)c1c(F)cccc1F)C1CCS(=O)(=O)C1,train,8,0,1,102195 +pos,POS-C007043,CCCCN(C(=O)c1cccc(C(=O)O)n1)c1ccccc1,train,8,0,1,171515 +pos,POS-C007045,CCCCN(C)C(=O)Cn1c(CN(C)C(=O)c2ccco2)nc2ccccc21,train,8,0,1,322028 +pos,POS-C007046,CCCCN(C)C(=O)c1nc(-c2ccnc(N3CCCCC3)c2)no1,train,15,0,2,233829 +pos,POS-C007048,CCCCN(C)S(=O)(=O)c1cc(-c2nnc(C3CCCC3)o2)co1,train,8,0,1,151106 +pos,POS-C007049,CCCCN(C)S(=O)(=O)c1ccc(NC(=O)CC(F)(F)F)cc1,train,5,0,1,454905 +pos,POS-C007051,CCCCN(C)S(=O)(=O)c1ccccc1-c1nc(-c2ccc(F)cc2)no1,train,8,0,1,251972 +pos,POS-C007052,CCCCN(C)c1ncc(C(=O)NCc2ccccc2)c(N)n1,train,16,0,1,190934 +pos,POS-C007053,CCCCN(CC)C(=O)C1CCCN(c2nc3cccnc3s2)C1,train,5,0,1,531737 +pos,POS-C007054,CCCCN(CC)C(=O)CSc1nnc2c(=O)n(Cc3ccccc3F)ccn12,train,8,0,1,292093 +pos,POS-C007056,CCCCN(CC)S(=O)(=O)c1cc(-c2nnc(C)o2)co1,train,9,0,1,50403 +pos,POS-C007060,CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1,train,16,0,1,403989 +pos,POS-C007061,CCCCN(CCCC)C(=O)CSc1nc2sc(C)c(C)c2c(=O)[nH]1,train,8,0,1,477256 +pos,POS-C007063,CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C/c1ccc(Cl)cc1,train,13,0,1,405947 +pos,POS-C007064,CCCCN(CCCC)CCC(O)c1cc2c(Cl)cc(Cl)cc2c2cc(C(F)(F)F)ccc12,train,16,0,1,387073 +pos,POS-C007065,CCCCN(CCCC)CCCOC(=O)c1ccc(N)cc1,train,8,0,1,477371 +pos,POS-C007066,CCCCN(CCCC)N=O,train,5,0,1,436514 +pos,POS-C007067,CCCCN(CCCC)S(=O)(=O)c1cccc2cccnc12,train,21,0,2,192349 +pos,POS-C007068,CCCCN(CCCC)SN(C)C(=O)Oc1cccc2c1OC(C)(C)C2,train,5,0,1,301837 +pos,POS-C007069,CCCCN(CCCNc1nc(C(=O)OCC)nc2ccccc12)c1ccccc1,train,5,0,1,370284 +pos,POS-C007071,CCCCN(Cc1ccc(C(=O)NO)cc1)C(=O)Nc1ccccc1,train,15,0,1,262076 +pos,POS-C007072,CCCCN(Cc1ccccc1)C(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1,train,5,0,1,493927 +pos,POS-C007073,CCCCN(NC(C)=O)c1nc(Cl)nc(NC(C)C)n1,train,16,0,1,32911 +pos,POS-C007075,CCCCN1C(=O)C(=C/C=C/C2C(=O)N(CCCC)C(=O)N(CCCC)C2=O)C(=O)N(CCCC)C1=O,train,5,0,1,396490 +pos,POS-C007076,CCCCN1C(=O)C(CC(=O)NCC)SC1=Nc1ccccc1,train,13,0,1,189906 +pos,POS-C007077,CCCCN1C(=O)C(O)(CC(=O)c2cccnc2)c2ccccc21,train,8,0,1,252739 +pos,POS-C007078,CCCCN1C(=O)CC(Sc2ncccc2C(=O)O)C1=O,train,10,0,2,66752 +pos,POS-C007079,CCCCN1C(=O)c2ccccc2C(C(=O)NCCc2c[nH]c3ccccc23)C12CCCC2,train,8,0,1,399571 +pos,POS-C007080,CCCCN1C(SCC(=O)NCc2cccc(OC)c2OC)=NS(=O)(=O)c2ccccc21,train,5,0,1,342305 +pos,POS-C007081,CCCCN1CC(c2nc3ccccc3n2CC(=O)N(c2ccccc2)C(C)C)CC1=O,train,8,0,1,388169 +pos,POS-C007083,CCCCN1CCC(N(Cc2ccccc2)C(=O)Nc2ccc(Cl)c(Cl)c2)CC1,train,8,0,1,547887 +pos,POS-C007084,CCCCN1CCCCC1C(=O)Nc1c(C)cccc1C,train,13,0,1,236622 +pos,POS-C007085,CCCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C,train,28,0,1,236614 +pos,POS-C007086,CCCCN1CCN(C(=O)C2CC(=O)N(c3ccc4c(c3)CCN4C(=O)C3CC3)C2)CC1,train,16,0,1,381749 +pos,POS-C007088,CCCCN1CCN(S(=O)(=O)c2cc(-c3nc(C)c(C)s3)cs2)CC1,train,8,0,1,471178 +pos,POS-C007090,CCCCN1CN(c2ccc(C)cc2)c2ncccc2S1(=O)=O,train,8,0,1,525576 +pos,POS-C007092,CCCCN1CNc2c(C(=O)OCC)sc3nc(SC)nc1c23,train,8,0,1,106572 +pos,POS-C007093,CCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO,train,16,0,1,6130 +pos,POS-C007096,CCCCN=C1SC(CC(=O)Nc2cccc(C)c2)C(=O)N1CCCC,train,8,0,1,300177 +pos,POS-C007097,CCCCNC(=O)C1CCN(C(=O)c2ccccc2F)CC1,train,8,0,1,189608 +pos,POS-C007098,CCCCNC(=O)C1CCN(c2nc(NC(C)=O)c(C(=O)N3CCCC3)s2)CC1,train,7,0,1,301716 +pos,POS-C007099,CCCCNC(=O)CC1CCN(C(=O)c2[nH]c(C)cc2C)CC1,train,5,0,1,237304 +pos,POS-C007100,CCCCNC(=O)Cc1c(C)nc2nc(-c3ccccc3)nn2c1C,train,6,0,1,262874 +pos,POS-C007101,CCCCNC(=O)Cc1noc(Cc2ccc(F)cc2Cl)n1,train,8,0,1,95015 +pos,POS-C007104,CCCCNC(=O)NS(=O)(=O)c1ccc(C(=O)OC(C)C)o1,train,5,0,1,51325 +pos,POS-C007105,CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1,train,5,0,1,31390 +pos,POS-C007107,CCCCNC(=O)c1c(C)c2c(=O)n(CC(=O)Nc3ccc(Br)cc3)ncn2c1C,train,5,0,1,316758 +pos,POS-C007108,CCCCNC(=O)c1cc(-c2ccc(C)o2)nc2ccccc12,train,6,0,1,252401 +pos,POS-C007109,CCCCNC(=O)c1cccc(NC(=O)NC2CCCCC2)c1,train,5,0,1,235881 +pos,POS-C007110,CCCCNC(=O)c1ccccc1NC(=O)C1CCN(C(=O)C(C)(C)C)CC1,train,8,0,1,491312 +pos,POS-C007111,CCCCNC(=O)c1cn(CCC)nc1S(=O)(=O)N1CCN(c2ccccc2OCC)CC1,train,8,0,1,360949 +pos,POS-C007112,CCCCNC(=O)c1cnn(-c2cc(-c3nc(C)no3)ccn2)c1C,train,8,0,1,181689 +pos,POS-C007116,CCCCNCC(=O)Nc1sc2c(c1C(=O)O)CCCC2,train,5,0,1,110453 +pos,POS-C007117,CCCCNNC(=O)c1ccc(-c2cccc(F)c2F)cc1,train,8,0,1,170482 +pos,POS-C007119,CCCCNS(=O)(=O)c1ccc(OC)c(-c2nnc3c4ccccc4c(C)nn23)c1,train,7,0,1,316144 +pos,POS-C007120,CCCCNc1cc(=O)n(-c2ccccc2C)nc1C(=O)OCC,train,8,0,1,228478 +pos,POS-C007122,CCCCNc1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1ccccc1,train,26,0,1,469039 +pos,POS-C007124,CCCCNc1cc(C)nc2nc(-c3ccc(C(C)(C)C)cc3)nn12,train,7,0,1,298075 +pos,POS-C007125,CCCCNc1ccc(C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOC)cc1,train,8,0,1,408017 +pos,POS-C007126,CCCCNc1ccc(NCCCC)c2c1C(=O)c1ccccc1C2=O,train,5,0,1,340758 +pos,POS-C007127,CCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(OCCN(C)C)nc3)c2n1,train,12,0,1,271568 +pos,POS-C007128,CCCCNc1nc(SCC(=O)NC(C)CC)nc2ccccc12,train,16,0,1,531695 +pos,POS-C007130,CCCCNc1ncc2c(-c3ccc(CN4CCN(C)CC4)cc3)cn(C3CCC(O)CC3)c2n1,train,9,0,1,401010 +pos,POS-C007131,CCCCNc1ncc2c(Br)cn(C3CCC(O[Si](C)(C)C(C)(C)C)CC3)c2n1,train,5,0,1,347248 +pos,POS-C007132,CCCCNc1nnc(CCn2nc(C)c(Br)c2C)s1,train,5,0,1,50863 +pos,POS-C007133,CCCCOC(=O)C(C)n1cnc2sc3c(c2c1=O)CCC(C)C3,train,8,0,1,231036 +pos,POS-C007134,CCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccccc3)C2)C1c1ccco1,train,5,0,1,378561 +pos,POS-C007136,CCCCOC(=O)CSc1nnc(-c2cc(OC)c(OC)c(OC)c2)o1,train,8,0,1,187331 +pos,POS-C007137,CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2ccnc2)cc1,train,8,0,1,358903 +pos,POS-C007138,CCCCOC(=O)Nc1ccc(S(=O)(=O)Nn2cnnc2)cc1,train,13,0,1,452156 +pos,POS-C007139,CCCCOC(=O)c1c(NC(=O)C2CCC2)sc2c1CCCC2,train,5,0,1,234232 +pos,POS-C007142,CCCCOC(=O)c1ccc(NC(=O)C(Cc2ccccc2)N2C(=O)c3ccccc3C2=O)cc1,train,5,0,1,398055 +pos,POS-C007143,CCCCOC(=O)c1ccc(NC(=O)CNC(=O)c2cn(C)nc2OC)cc1,train,8,0,1,265783 +pos,POS-C007147,CCCCOC(=O)c1ccccc1C(=O)OCCCC,train,5,0,1,149969 +pos,POS-C007148,CCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1,train,5,0,1,254529 +pos,POS-C007149,CCCCOC1CC(NC(=O)N2CCOC(C(=O)O)C2)C1(C)C,train,8,0,1,154958 +pos,POS-C007152,CCCCOP(=O)(OCCCC)OCCCC,train,5,0,1,34199 +pos,POS-C007154,CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1,train,32,0,1,300120 +pos,POS-C007156,CCCCOc1cc(C)c(C(C)C)cc1S(=O)(=O)n1ccnc1,train,16,0,2,192732 +pos,POS-C007157,CCCCOc1cc(C)c(C)cc1S(=O)(=O)NCc1ccco1,train,5,0,1,526348 +pos,POS-C007158,CCCCOc1ccc(-c2c(C#N)c(N)nc3c2CCCC3)cc1,train,6,0,1,289322 +pos,POS-C007159,CCCCOc1ccc(-c2cc3c(N4CCN(CC)CC4)nccn3n2)cc1,train,8,0,1,344587 +pos,POS-C007161,CCCCOc1ccc(-c2cc3ccc(O)cc3oc2=O)cc1,train,21,0,1,247740 +pos,POS-C007162,CCCCOc1ccc(-c2ccc(=O)n(Cc3nc(-c4cc(OC)c(OC)c(OC)c4)no3)n2)cc1,train,8,0,1,386399 +pos,POS-C007163,CCCCOc1ccc(-c2ccc(=O)n(Cc3nc(-c4ccccc4Br)no3)n2)cc1,train,8,0,1,546859 +pos,POS-C007164,CCCCOc1ccc(-c2nc(C)c(C(=O)OCC)s2)cc1C#N,train,5,0,1,217795 +pos,POS-C007165,CCCCOc1ccc(/C=N/NC(=O)c2cccnc2)cc1OCC,train,8,0,1,262284 +pos,POS-C007166,CCCCOc1ccc(/C=N/NC(=O)c2sc(N)nc2C)cc1,train,8,0,1,143463 +pos,POS-C007167,CCCCOc1ccc(/C=N/NC2=NC(=O)C(CC(=O)O)S2)cc1,train,9,0,1,139403 +pos,POS-C007168,CCCCOc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1,train,8,0,1,180226 +pos,POS-C007169,CCCCOc1ccc(C(=O)CCN2CCCCC2)cc1,train,16,0,1,236412 +pos,POS-C007170,CCCCOc1ccc(C(=O)N2CCCN(S(=O)(=O)c3cn(C)cn3)CC2)cc1,train,8,0,1,299519 +pos,POS-C007171,CCCCOc1ccc(C(=O)N2CCN(c3nc4ccncc4n(C)c3=O)CC2)cc1,train,8,0,1,357204 +pos,POS-C007172,CCCCOc1ccc(C(=O)NC2CCS(=O)(=O)C2)cc1,train,5,0,1,109670 +pos,POS-C007173,CCCCOc1ccc(C(=O)NCC2CCN(C(=O)Oc3ccccc3)CC2)cc1,train,5,0,1,494283 +pos,POS-C007174,CCCCOc1ccc(C(=O)NCC2CCN(C(C)C)CC2)cc1,train,8,0,1,301824 +pos,POS-C007175,CCCCOc1ccc(C(=O)NCC2COc3ccccc3O2)cc1,train,8,0,1,291408 +pos,POS-C007176,CCCCOc1ccc(C(=O)NCCNc2cc(-n3ccnc3C)ncn2)cc1,train,8,0,1,322316 +pos,POS-C007177,CCCCOc1ccc(C(=O)NCCn2ccn3nccc23)cc1,train,16,0,1,225418 +pos,POS-C007178,CCCCOc1ccc(C(=O)NCCn2nc(-n3nc(C)cc3C)ccc2=O)cc1,train,8,0,1,342458 +pos,POS-C007179,CCCCOc1ccc(C(=O)NCCn2nc(C)c(-c3ccsc3)c2C)cc1,train,8,0,1,342046 +pos,POS-C007180,CCCCOc1ccc(C(=O)NCc2cc(-c3ccco3)on2)cc1,train,5,0,1,253117 +pos,POS-C007181,CCCCOc1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1,train,8,0,1,257704 +pos,POS-C007182,CCCCOc1ccc(C(=O)Nc2cc(N3CCCS3(=O)=O)ccc2C)cc1,train,8,0,1,488241 +pos,POS-C007184,CCCCOc1ccc(C(=O)Nc2ccc(F)cc2F)cc1,train,8,0,1,166481 +pos,POS-C007186,CCCCOc1ccc(C(=O)Nc2ccc(OC)c(N3CCCCC3=O)c2)cc1,train,8,0,1,493074 +pos,POS-C007187,CCCCOc1ccc(C(=O)Nc2ccccc2OCC2CCCO2)cc1,train,8,0,1,342744 +pos,POS-C007188,CCCCOc1ccc(C(=O)Nc2nnn(CCC)n2)cc1,train,8,0,1,109174 +pos,POS-C007190,CCCCOc1ccc(C(C)NC(=O)c2cc(=O)[nH]n2C)cc1OC,train,8,0,1,476797 +pos,POS-C007192,CCCCOc1ccc(CNC(=O)C2CCN(C(=O)c3cc4ccsc4[nH]3)CC2)cc1,train,5,0,1,369391 +pos,POS-C007195,CCCCOc1ccc(CNC2(C)CCS(=O)(=O)C2)cc1,train,5,0,1,465043 +pos,POS-C007196,CCCCOc1ccc(NC(=O)N2CC3CC2C(=O)O3)cc1,train,5,0,1,142889 +pos,POS-C007201,CCCCOc1ccc(NC(=O)NCc2cc(C3CC3)n(C)n2)cc1,train,7,0,1,269216 +pos,POS-C007202,CCCCOc1ccc(NC(=O)NCc2cnn3c2CCCC3)cc1,train,8,0,1,269192 +pos,POS-C007203,CCCCOc1ccc(NC(=O)Nc2cnn(C3CCOC3)c2)cc1,train,16,0,2,231747 +pos,POS-C007205,CCCCOc1ccc(OCCCN2CCOCC2)cc1,train,16,0,1,196857 +pos,POS-C007206,CCCCOc1ccc(S(=O)(=O)N2CCCC2)cc1C(C)C,train,13,0,1,196910 +pos,POS-C007208,CCCCOc1ccc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1C,train,8,0,1,359232 +pos,POS-C007210,CCCCOc1ccc(S(=O)(=O)NCC2CCCO2)cc1C,train,8,0,1,521324 +pos,POS-C007213,CCCCOc1ccc2cc(S(=O)(=O)NCC(C)C)ccc2c1,train,5,0,1,234237 +pos,POS-C007216,CCCCOc1cccc(C(=O)NC(=S)Nc2ccc(C)cc2)c1,train,5,0,1,534805 +pos,POS-C007217,CCCCOc1cccc(C(=O)Nc2cccnc2Cl)c1,train,5,0,1,129529 +pos,POS-C007218,CCCCOc1cccc(C(=O)Nc2ncnc3sccc23)c1,train,16,0,2,167262 +pos,POS-C007219,CCCCOc1cccc(CCNCC(=O)N(C)C)c1,train,8,0,1,154038 +pos,POS-C007220,CCCCOc1cccc(OCC(=O)Nc2nc3ccccc3[nH]2)c1,train,9,0,1,256433 +pos,POS-C007221,CCCCOc1ccccc1-c1cc2c(=O)n(Cc3cccc(F)c3)ccn2n1,train,16,0,2,350713 +pos,POS-C007222,CCCCOc1ccccc1C(=O)Nc1nonc1-c1ccc(OC)c(OC)c1,train,5,0,1,315985 +pos,POS-C007224,CCCCOc1ccccc1C1C(C(=O)OCc2ccccc2)=C(N)Oc2cc(C)oc(=O)c21,train,5,0,1,392120 +pos,POS-C007226,CCCCOc1nnc(C)c2c(C)n(-c3ccccc3Cl)nc12,train,8,0,1,468475 +pos,POS-C007228,CCCCS(=N)(=O)CCC(N)C(=O)O,train,13,0,1,436540 +pos,POS-C007229,CCCCS(=N)(=O)CC[C@H](N)C(=O)O,train,5,0,1,436545 +pos,POS-C007230,CCCCS(=O)(=O)N(C)CC(=O)NCc1nccc(N2CCOCC2)n1,train,5,0,1,154733 +pos,POS-C007231,CCCCS(=O)(=O)N1CCC(COCc2ccc(F)cc2)CC1,train,5,0,1,195428 +pos,POS-C007232,CCCCS(=O)(=O)N1CCC(Oc2ccc(N(C)C)nn2)C1,train,8,0,1,79449 +pos,POS-C007233,CCCCS(=O)(=O)N1CCC(c2nnc(C3CC3)o2)CC1,train,16,0,1,78659 +pos,POS-C007235,CCCCS(=O)(=O)N1CCC2(CC1)NC(=O)N(CCOc1ccccc1)C2=O,train,5,0,1,270360 +pos,POS-C007236,CCCCS(=O)(=O)N1CCCC(Oc2ncc(Cl)cn2)C1,train,5,0,1,50896 +pos,POS-C007238,CCCCS(=O)(=O)N1CCCCC1CNS(C)(=O)=O,train,8,0,1,19402 +pos,POS-C007240,CCCCS(=O)(=O)N1CCN(c2ccc(-n3cccc3)nn2)CC1,train,5,0,1,151632 +pos,POS-C007241,CCCCS(=O)(=O)N1CCc2c(c(-c3nnc(SCC)n3CC)nn2C)C1,train,8,0,1,197353 +pos,POS-C007242,CCCCS(=O)(=O)NCC1CCN(C(=O)c2ccoc2)CC1,train,8,0,1,113655 +pos,POS-C007243,CCCCS(=O)(=O)NCCNc1cc(NCC)nc(C)n1,train,11,0,2,53858 +pos,POS-C007244,CCCCS(=O)(=O)NCCn1nc(-c2ccccn2)cc1C1CC1,train,8,0,1,526469 +pos,POS-C007247,CCCCSc1nc(=O)c(I)c(C)[nH]1,train,13,0,1,559160 +pos,POS-C007250,CCCCSc1nnc(CSc2nc3nc(C)cc(C)n3n2)o1,train,5,0,1,72707 +pos,POS-C007252,CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@H](C[C@@H](C)C[C@H](O)CCCCCC[C@H](O)[C@H](C)N)OC(=O)CC(CC(=O)O)C(=O)O,train,6,0,1,414763 +pos,POS-C007253,CCCC[C@@H](C)[C@@H](OC(=O)C[C@H](CC(=O)O)C(=O)O)[C@H](C[C@@H](C)C[C@H](O)CCCC[C@@H](O)C[C@H](O)[C@H](C)NC(C)=O)OC(=O)C[C@H](CC(=O)O)C(=O)O,train,5,0,1,416890 +pos,POS-C007255,CCCC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O,train,5,0,1,302342 +pos,POS-C007256,CCCC[C@H](CO)Nc1nc(NC)ncc1OC,train,4,0,1,33467 +pos,POS-C007257,CCCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NC1CC1,train,16,0,1,555579 +pos,POS-C007258,CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O,train,8,0,1,424990 +pos,POS-C007261,CCCC[C@]1(CC)CS(=O)(=O)c2cc(CNC(CC(=O)O)CC(=O)O)c(OC)cc2[C@@H](c2ccccc2)N1,train,8,0,1,400733 +pos,POS-C007262,CCCC[Sn](CCCC)(CCCC)c1ccc(-c2nc3cccc4c3n2CCNC4=O)cc1,train,4,0,1,400956 +pos,POS-C007264,CCCCc1c(CC=C(C)C)[nH]c(O)c(C)c1=O,train,8,0,1,113170 +pos,POS-C007265,CCCCc1c(O)[nH]c(-c2ccccc2)c(C(=O)c2ccccc2)c1=O,train,8,0,1,333176 +pos,POS-C007266,CCCCc1c(O)cc(-c2ccccc2)n(Cc2ccccc2)c1=O,train,5,0,1,336926 +pos,POS-C007267,CCCCc1c(O)cc(-c2ccncc2)n(-c2ccccc2)c1=O,train,5,0,1,282368 +pos,POS-C007268,CCCCc1c(O)nc2sc3cc(OC)ccc3n2c1=O,train,8,0,1,93572 +pos,POS-C007269,CCCCc1c(OC)n(-c2ccccc2)n(-c2ccccc2)c1=O,train,8,0,1,287105 +pos,POS-C007270,CCCCc1cc(=O)oc2c(C)c(OC(C)C(=O)N[C@@H](CC(C)C)C(=O)O)ccc12,train,5,0,1,359910 +pos,POS-C007271,CCCCc1cc(=O)oc2c(C)c(OC(C)C(=O)N[C@@H](CCC(=O)O)C(=O)O)ccc12,train,5,0,1,546220 +pos,POS-C007272,CCCCc1cc(=O)oc2c(C)c(OC(C)C(=O)N[C@@H](CCSC)C(=O)O)ccc12,train,5,0,1,344893 +pos,POS-C007273,CCCCc1cc(=O)oc2c(C)c(OC(C)C(=O)N[C@H](C(=O)O)c3ccccc3)ccc12,train,8,0,1,378647 +pos,POS-C007274,CCCCc1cc(=O)oc2c(C)c(OCC(=O)N[C@@H](CCC(=O)O)C(=O)O)ccc12,train,8,0,1,321191 +pos,POS-C007275,CCCCc1cc(=O)oc2c(C)c(OCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)ccc12,train,5,0,1,378621 +pos,POS-C007277,CCCCc1cc(=O)oc2cc(OCC(=O)NC(Cc3c[nH]c4ccc(O)cc34)C(=O)O)ccc12,train,8,0,1,385331 +pos,POS-C007278,CCCCc1cc(=O)oc2cc(OCC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)ccc12,train,5,0,1,385281 +pos,POS-C007280,CCCCc1cc(C(=O)OCC(=O)c2cccs2)c2ccccc2n1,train,6,0,1,280974 +pos,POS-C007281,CCCCc1ccc(-c2c(C#N)c(N)nc3c2CCCCC3)s1,train,6,0,1,535119 +pos,POS-C007282,CCCCc1ccc(-n2nc3cc(N)c(Cl)cc3n2)cc1,train,5,0,1,517062 +pos,POS-C007283,CCCCc1ccc(-n2nnc(C(=O)NC3CCCC3)c2C)cc1,train,5,0,1,268874 +pos,POS-C007284,CCCCc1ccc(C(=O)O)nc1,train,13,0,1,3748 +pos,POS-C007286,CCCCc1ccc(N=CNO)c(C)c1,train,8,0,1,506215 +pos,POS-C007287,CCCCc1ccc(NC(=O)C23CCC(C)(C(=O)O2)C3(C)C)cc1,train,5,0,1,298504 +pos,POS-C007288,CCCCc1ccc(NC(=O)CN2C(=O)CSC(C)C2=O)cc1,train,5,0,1,187009 +pos,POS-C007289,CCCCc1ccc(NC(=O)Cc2nn(C)c(=O)c3ccccc23)cc1,train,8,0,1,487499 +pos,POS-C007290,CCCCc1ccc(NC(=O)c2cc(=O)c(OCC)co2)cc1,train,10,0,1,222873 +pos,POS-C007293,CCCCc1ccc(NC(=O)c2cnc3scc(C)n3c2=O)cc1,train,8,0,1,213492 +pos,POS-C007296,CCCCc1ccc(NC(C)=O)c(C)c1,train,5,0,1,50662 +pos,POS-C007297,CCCCc1ccc(OCC(=O)N/N=C/c2ccco2)cc1,train,5,0,1,180009 +pos,POS-C007298,CCCCc1ccc2[nH]c(C)c(CN3CCCCC3)c(=O)c2c1,train,5,0,1,298718 +pos,POS-C007299,CCCCc1ccc2nc(NC(=O)OC)[nH]c2c1,train,8,0,1,46875 +pos,POS-C007302,CCCCc1nc(C)c(CC(=S)N(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,train,13,0,1,552432 +pos,POS-C007304,CCCCc1nc(Cl)c(C(=O)OC)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)s1,train,5,0,1,486677 +pos,POS-C007307,CCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccc(CN)cc1,train,5,0,1,339880 +pos,POS-C007309,CCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1CCN(CC)CC,train,13,0,1,301086 +pos,POS-C007311,CCCCc1nc2ccccc2c(=O)n1-c1ccc2ccccc2c1,train,5,0,1,331377 +pos,POS-C007312,CCCCc1nc2ccccc2c(=O)n1CCc1ccccc1,train,8,0,1,286753 +pos,POS-C007313,CCCCc1ncc(/C=C(\Cc2cccs2)C(=O)O)n1Cc1ccc(C(=O)O)cc1,train,24,0,1,353499 +pos,POS-C007316,CCCCc1nnc2sc(-c3ccc4c(c3)OCCO4)nn12,train,8,0,1,94228 +pos,POS-C007319,CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1,train,16,0,1,379415 +pos,POS-C007320,CCCCn1c(-c2cc(OC)c(OC)c(OC)c2)nc2c(c(=O)c3ccccc3n2C)c1=O,train,8,0,1,378298 +pos,POS-C007322,CCCCn1c(=O)[nH]c(=O)c2c1nc(CN1CCNC(=O)C1)n2C,train,5,0,1,460281 +pos,POS-C007325,CCCCn1c(=O)c(C(=O)c2nn[nH]n2)c(O)c2ccccc21,train,8,0,1,513031 +pos,POS-C007326,CCCCn1c(=O)nc2n(-c3cccc(Br)c3)c3ccccc3cc-2c1=O,train,5,0,1,304719 +pos,POS-C007328,CCCCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SC,train,8,0,1,149273 +pos,POS-C007329,CCCCn1c(NCc2ccc(OC)cc2)nc2ccccc21,train,8,0,1,261807 +pos,POS-C007330,CCCCn1c(SCC(=O)O)nc2cc(-c3ccc(F)cc3)sc2c1=O,train,8,0,1,206393 +pos,POS-C007331,CCCCn1ccc(N2CCC(c3ccccc3)CC2)c(Cl)c1=O,train,7,0,1,294317 +pos,POS-C007332,CCCCn1nc2ccc(S(=O)(=O)N3CCCCCC3)cn2c1=O,train,8,0,1,152910 +pos,POS-C007334,CCCCn1ncc(NC(=O)NCC2CCOC(C)C2)c1C,train,8,0,1,465324 +pos,POS-C007335,CCCCn1nccc1NC(=O)Cn1ccc(C(F)(F)F)n1,train,8,0,1,45151 +pos,POS-C007336,CCCCn1nnc(NC(=O)COc2ccc(Cl)cc2C)n1,train,8,0,1,70975 +pos,POS-C007338,CCCCn1nnc(NC(=O)c2ccc(-c3ccccc3)cc2)n1,train,8,0,1,214826 +pos,POS-C007339,CCCCn1nnc(NC(=O)c2ccc(C(C)(C)C)cc2)n1,train,8,0,1,151397 +pos,POS-C007341,CCCCn1nnc(NC(=S)NC(=O)c2cccs2)n1,train,8,0,1,504599 +pos,POS-C007342,CCCCn1nnc(NCc2cc(Br)ccc2OC)n1,train,8,0,1,48277 +pos,POS-C007343,CCCCn1nnc(NCc2cc(OC)c(OC)c(OC)c2)n1,train,5,0,1,113012 +pos,POS-C007345,CCCCn1nnc(NCc2ccc(OCc3ccccc3)cc2)n1,train,8,0,1,262854 +pos,POS-C007347,CCCCn1nnnc1NCc1ccc(-c2ccc(F)cc2)o1,train,5,0,1,462570 +pos,POS-C007349,CCCN(C(=O)CC)c1nc(-c2cccc(Br)c2)cs1,train,5,0,1,94886 +pos,POS-C007350,CCCN(C(=O)c1ccc2nncn2c1)C1CCc2ccccc2C1,train,8,0,1,539350 +pos,POS-C007351,CCCN(C(=O)c1ccccc1NC(=O)[C@H]1CCCC(=O)N1)C(C)C,train,8,0,1,536398 +pos,POS-C007352,CCCN(C(=O)c1cccnc1)C1CC(=O)N(C)C1=O,train,8,0,1,68968 +pos,POS-C007353,CCCN(C(=O)c1ccnn1C)C1CCS(=O)(=O)C1,train,5,0,1,32127 +pos,POS-C007354,CCCN(C(=O)c1cnn(C)c1)C1CC(=O)N(C)C1=O,train,5,0,1,49431 +pos,POS-C007355,CCCN(C(=O)c1occc1C)C1CC(=O)N(C)C1=O,train,5,0,1,71729 +pos,POS-C007356,CCCN(C)C(=O)CCc1cc2cc(OC)ccc2[nH]c1=O,train,8,0,1,186899 +pos,POS-C007358,CCCN(C)S(=O)(=O)c1cc(-c2nc(C)cs2)n(CC(=O)N2CCCCC2)c1,train,8,0,1,536775 +pos,POS-C007360,CCCN(CC(=O)O)C(=O)C1COc2ccccc2O1,train,5,0,1,70528 +pos,POS-C007361,CCCN(CC(=O)O)C(=O)c1ccc(C)[nH]c1=O,train,5,0,1,29519 +pos,POS-C007363,CCCN(CC(=O)O)C(=O)c1cnc2n1CCOC2,train,8,0,1,30507 +pos,POS-C007364,CCCN(CC(=O)O)C(=O)c1ncsc1C(C)C,train,5,0,1,31349 +pos,POS-C007365,CCCN(CC(C)(C)O)C(=O)Nc1ccn2cc(C)nc2c1,train,8,0,1,152726 +pos,POS-C007367,CCCN(CC1COc2ccccc2O1)c1ncnc2c1ncn2C,train,8,0,1,474888 +pos,POS-C007368,CCCN(CCC)C(=O)C(CCC(=O)O)NC(=O)c1ccccc1,train,29,0,1,234905 +pos,POS-C007370,CCCN(CCC)C(=O)C1CCC(=O)N1S(=O)(=O)c1ccc(C)cc1,train,5,0,1,234999 +pos,POS-C007371,CCCN(CCC)C(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)NC(=O)CO3)CC1,train,8,0,1,300283 +pos,POS-C007373,CCCN(CCC)C(=O)c1cc(-c2ccccn2)nc2ccccc12,train,4,0,1,315599 +pos,POS-C007374,CCCN(CCC)C(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1cnn(C)c1)N2,train,8,0,1,232814 +pos,POS-C007375,CCCN(CCC)C(=O)c1ccc(NC(=O)NC2CCCCC2)cc1,train,8,0,1,301563 +pos,POS-C007376,CCCN(CCC)C(=O)c1ccc(NC(=O)c2ccncc2)cc1,train,8,0,1,480477 +pos,POS-C007377,CCCN(CCC)C(=O)c1ccc(NC(=O)c2scnc2COC)cc1,train,8,0,1,535858 +pos,POS-C007381,CCCN(CCC)C1CCc2cccc(O)c2C1,train,5,0,1,153922 +pos,POS-C007383,CCCN(CCC)Cc1ccc(CNC(=O)C2CCCN(c3nnc(N4CCCC4=O)s3)C2)o1,train,8,0,1,372480 +pos,POS-C007385,CCCN(CCC)c1cc(C)nc2c(-c3cnc(N(C)C)cc3C)c(C)nn12,train,6,0,1,546520 +pos,POS-C007388,CCCN(CCN1CCN(c2ccccc2OC)CC1)C1CCc2ncsc2C1,train,8,0,1,493337 +pos,POS-C007389,CCCN(CCOc1c(Cl)cc(Cl)cc1Cl)C(=O)n1ccnc1,train,5,0,1,91937 +pos,POS-C007390,CCCN(CCc1cccs1)C1CCc2c(O)cccc2C1,train,8,0,1,268044 +pos,POS-C007391,CCCN(CCc1cccs1)[C@@H]1CCc2c(O)cccc2C1,train,8,0,1,268077 +pos,POS-C007393,CCCN(Cc1c(F)cccc1Cl)C(=O)c1cc(C(=O)O)[nH]n1,train,5,0,1,89204 +pos,POS-C007394,CCCN(Cc1ccc(C)cc1)C(=O)C1CCC(C(=O)O)O1,train,8,0,1,191901 +pos,POS-C007395,CCCN(Cc1ccsc1)C(=O)C(C)Oc1ccccc1,train,8,0,1,185359 +pos,POS-C007396,CCCN(Cc1ccsc1)C(=O)c1cc(=O)c2ccccc2o1,train,8,0,1,208206 +pos,POS-C007397,CCCN(Cc1ccsc1)S(=O)(=O)c1cccc2cccnc12,train,8,0,1,523804 +pos,POS-C007398,CCCN(Cc1nc(C(=O)O)co1)C1CCc2ccccc2C1,train,8,0,1,224375 +pos,POS-C007399,CCCN(c1ccc(OCC)cc1)c1nc(C(=O)OCC)nc2ccccc12,train,8,0,1,339536 +pos,POS-C007400,CCCN1C(=O)C(C)(C)COc2ccc(NC(=O)c3ccc(Cl)cc3)cc21,train,8,0,1,315056 +pos,POS-C007401,CCCN1C(=O)C(C)(C)COc2ccc(NS(=O)(=O)c3ccc(CC)s3)cc21,train,5,0,1,296719 +pos,POS-C007402,CCCN1C(=O)C(CC(=O)NC(C)CC)Sc2ncccc21,train,13,0,2,150467 +pos,POS-C007404,CCCN1C(=O)CCc2cc(NC(=O)c3cccs3)ccc21,train,5,0,1,523721 +pos,POS-C007405,CCCN1C(=O)CCc2cc(NC(=O)c3ccn(CC)n3)ccc21,train,13,0,2,225413 +pos,POS-C007406,CCCN1C(=O)COc2ccc(-c3noc(-c4cccc(NC(=O)c5ccco5)c4)n3)cc21,train,5,0,1,362547 +pos,POS-C007407,CCCN1C(=O)Cc2cc(C(=O)N3CCCCCC3)ccc21,train,5,0,1,230699 +pos,POS-C007408,CCCN1C(=O)c2c(C(=O)NCc3ccc(OC(C)C)cc3)ncn2CC1(C)C(=O)NC1CCCC1,train,7,0,1,396202 +pos,POS-C007409,CCCN1C(=O)c2cc(S(=O)(=O)N3CCCCC3C)ccc2Oc2cccnc21,train,5,0,1,320198 +pos,POS-C007410,CCCN1C(=O)c2cc(S(=O)(=O)NCCc3cccs3)ccc2Oc2cccnc21,train,10,0,2,311415 +pos,POS-C007413,CCCN1CC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccc(C)cc2)C1=O,train,21,0,1,316594 +pos,POS-C007415,CCCN1CCC(CNC(=O)NCc2ccc(-n3ccnc3C)c(F)c2)C1,train,5,0,1,298686 +pos,POS-C007416,CCCN1CCC(CNc2nccc3[nH]cnc23)C1,train,8,0,1,455404 +pos,POS-C007417,CCCN1CCC(N2CCC[C@H]2c2nc(-c3ccccc3)n[nH]2)CC1,train,5,0,1,300311 +pos,POS-C007419,CCCN1CCC2(CC1)NC(=O)N(CC(=O)N1CCN(C(=O)OCC)CC1)C2=O,train,8,0,1,272800 +pos,POS-C007420,CCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C,train,64,0,1,195433 +pos,POS-C007421,CCCN1CCCc2cc(CCNC(=O)c3ccccc3F)ccc21,train,5,0,1,319622 +pos,POS-C007422,CCCN1CCCc2cc(CCNS(=O)(=O)CC(C)C)ccc21,train,5,0,1,237656 +pos,POS-C007423,CCCN1CCN(C(=O)C2CCCN(c3nccc(C)n3)C2)CC1,train,8,0,1,237460 +pos,POS-C007427,CCCN1CCN(C(=O)c2cc(-c3ccc(F)cc3)cn2CC)CC1,train,8,0,1,296215 +pos,POS-C007428,CCCN1CCN(C(=O)c2ccc(-c3ccc(N4CCSCC4)nc3)cc2)CC1,train,5,0,1,493162 +pos,POS-C007429,CCCN1CCN(C(=O)c2ccc3c(c2)Sc2ncccc2C(=O)N3CC)CC1,train,8,0,1,341113 +pos,POS-C007430,CCCN1CCN(C(=O)c2cn3cc(Cl)ccc3n2)CC1,train,5,0,1,102085 +pos,POS-C007431,CCCN1CCN(C(=O)c2cnn(-c3cc(-c4nc(C(C)(C)C)no4)ccn3)c2C)CC1,train,6,0,1,548105 +pos,POS-C007432,CCCN1CCN(CCCNc2nc(-c3ccc(Cl)cc3)nc3ccccc23)CC1,train,5,0,1,549643 +pos,POS-C007433,CCCN1CCN(S(=O)(=O)c2cc(-c3[nH]ncc3C(=O)N3CCCC3)oc2C)CC1,train,7,0,1,300554 +pos,POS-C007434,CCCN1CCN(c2c(F)cc(S(N)(=O)=O)cc2Br)CC1,train,5,0,1,49748 +pos,POS-C007435,CCCN1CCN(c2cc(C(=O)O)c3cc(NS(=O)(=O)c4cc(F)ccc4F)ccc3n2)CC1,train,8,0,1,492212 +pos,POS-C007436,CCCN1CCN(c2ccc(C(=O)NC3(C(=O)NCC#N)CCCCC3)cc2)CC1,train,5,0,1,360663 +pos,POS-C007438,CCCN1CCN(c2ncc3c(n2)CCN(Cc2ccc(OC(C)C)cc2)C3)CC1,train,5,0,1,372358 +pos,POS-C007439,CCCN1CCN(c2ncc3c(n2)CCN(Cc2ccc(OC)c(OC)c2OC)C3)CC1,train,5,0,1,372388 +pos,POS-C007441,CCCN1CCc2[nH]c(SCc3nc(-c4cccc(Cl)c4)oc3C)nc(=O)c2C1,train,5,0,1,315117 +pos,POS-C007443,CCCN1CCn2cc(C(=O)NCc3ccc(Br)cc3)nc2C1,train,5,0,1,525233 +pos,POS-C007444,CCCN1CNC(=S)N(c2ccc(C(=O)OCC)cc2)C1,train,13,0,1,108431 +pos,POS-C007446,CCCN1C[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@H]1C,train,13,0,1,419946 +pos,POS-C007449,CCCN=C(NS(=O)(=O)c1cccs1)c1ccccc1,train,8,0,1,66472 +pos,POS-C007452,CCCNC(=O)C1CCCN(C(=O)Cc2ccc3cn[nH]c3c2)C1,train,8,0,1,476419 +pos,POS-C007453,CCCNC(=O)C1CCCN(C(=O)c2csnc2C)C1,train,8,0,1,511275 +pos,POS-C007458,CCCNC(=O)CN1CCC(Nc2cc(C(F)(F)F)nc3ncnn23)CC1,train,8,0,1,147964 +pos,POS-C007460,CCCNC(=O)CSc1cc(NCc2ccc(Cl)cc2)ncn1,train,8,0,1,137095 +pos,POS-C007461,CCCNC(=O)CSc1nc(-c2ccco2)cc(C(F)(F)F)c1C#N,train,5,0,1,120520 +pos,POS-C007462,CCCNC(=O)CSc1nc2c(c(=O)n(Cc3ccc(C)cc3)c(=O)n2C)n1C,train,5,0,1,295647 +pos,POS-C007463,CCCNC(=O)Cn1nc2cc(-c3ccccc3)nc(C)n2c1=O,train,10,0,1,177276 +pos,POS-C007464,CCCNC(=O)N1N=C(c2ccc(N)cc2)c2cc3c(cc2C1C)OCO3,train,8,0,1,287730 +pos,POS-C007465,CCCNC(=O)NS(=O)(=O)c1cnccc1Sc1ccc(Cl)c(Cl)c1,train,8,0,1,456757 +pos,POS-C007466,CCCNC(=O)Nc1cc(-c2ccccc2)sc1C(=O)OCC,train,5,0,1,180300 +pos,POS-C007467,CCCNC(=O)Nc1ccc(Oc2ncnc3cc(OC)c(OC)cc23)cc1Cl,train,7,0,1,284182 +pos,POS-C007468,CCCNC(=O)[C@H]1O[C@@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)CC,train,5,0,1,477358 +pos,POS-C007469,CCCNC(=O)c1c(N)n(CC(C)C)c2nc3ccccc3nc12,train,8,0,1,229089 +pos,POS-C007470,CCCNC(=O)c1cccc(COc2ccc3ccccc3c2)c1,train,8,0,1,542003 +pos,POS-C007471,CCCNC(=O)c1cccc(NC(=O)N2CCOCC(C)C2)c1,train,8,0,1,194503 +pos,POS-C007472,CCCNC(=O)c1cn2ncnc(Nc3cc(C(=O)NC4CC4)ccc3C)c2c1C,train,8,0,1,341324 +pos,POS-C007473,CCCNC(=O)c1nnc2c(-c3c(F)cccc3OC)cccc2c1N,train,8,0,1,248865 +pos,POS-C007475,CCCNC(=O)c1nnn(-c2ccc(OCC)cc2)c1COC,train,8,0,1,149468 +pos,POS-C007476,CCCNC(C)C(=O)Nc1c(C)csc1C(=O)OC,train,16,0,1,508353 +pos,POS-C007477,CCCNC(C)C(=O)Nc1ccccc1C,train,16,0,1,50932 +pos,POS-C007478,CCCNCC(O)COc1ccccc1C(=O)CCc1ccccc1,train,13,0,1,323740 +pos,POS-C007481,CCCNS(=O)(=O)c1ccc(CCC(=O)N2CCOCC2)cc1,train,5,0,1,464596 +pos,POS-C007482,CCCN[C@@H]1CCc2c(O)cccc2C1,train,8,0,1,50675 +pos,POS-C007483,CCCN[C@@H]1CCc2nc(N)sc2C1,train,13,0,1,5604 +pos,POS-C007484,CCCN[C@H]1CCc2c(O)cccc2C1,train,8,0,1,50667 +pos,POS-C007485,CCCN[C@H]1CCc2nc(N)sc2C1,train,41,0,1,5596 +pos,POS-C007487,CCCNc1c(F)cc2c(=O)c(C(=O)O)cn(CC)c2c1F,train,14,0,1,457200 +pos,POS-C007489,CCCNc1cc(N2CCC(CCC(=O)NCCN3CCc4ccccc4C3)CC2)ncn1,train,8,0,1,551794 +pos,POS-C007490,CCCNc1cc(N2CCC(CCC(=O)NCc3c(C)nn(C)c3C)CC2)ncn1,train,8,0,1,347075 +pos,POS-C007491,CCCNc1cc(N2CCC(CCC(=O)NCc3ccccc3OC)CC2)ncn1,train,7,0,1,360685 +pos,POS-C007493,CCCNc1cc(N2CCC(CCC(=O)Nc3ccc4c(c3)OCCO4)CC2)ncn1,train,4,0,1,359812 +pos,POS-C007495,CCCNc1ccc2ncc(-c3ccc4[nH]ncc4c3)n2n1,train,6,0,1,128845 +pos,POS-C007496,CCCNc1ccc2ncc(-c3ccc4c(cnn4C4CCCCO4)c3)n2n1,train,16,0,2,487855 +pos,POS-C007497,CCCNc1nc(NCCC)nc(N(C)OC)n1,train,8,0,1,19357 +pos,POS-C007498,CCCNc1nc(SCCC)nc2c1cnn2CCN,train,8,0,1,53251 +pos,POS-C007499,CCCNc1ncnc2sc3c(c12)C(C(=O)OCC)CC3,train,8,0,1,102988 +pos,POS-C007500,CCCOC(=O)C1C2C=CC3(CN(C4CCCCC4)C(=O)C13)O2,train,8,0,1,234342 +pos,POS-C007501,CCCOC(=O)c1c(NC(=O)C2CCCCC2)sc(C)c1CC,train,5,0,1,236510 +pos,POS-C007502,CCCOC(=O)c1c(NC(=O)CCc2ccc(OC)cc2)sc2c1CCCC2,train,8,0,1,546204 +pos,POS-C007505,CCCOCC(=O)N1CCC(n2c(=O)[nH]c3cccnc32)CC1,train,8,0,1,149399 +pos,POS-C007507,CCCOCC(=O)NCc1noc(-c2ccco2)n1,train,8,0,1,27850 +pos,POS-C007508,CCCOc1cc(N)ccc1C(=O)OCCN(CC)CC,train,16,0,1,154078 +pos,POS-C007509,CCCOc1cc(N2CCN(C(=O)c3cc(Cl)ccc3OC)CC2)nc(C)n1,train,8,0,1,484179 +pos,POS-C007511,CCCOc1cc(OCCCCN(C)C)cc(Oc2cc3c(cc2NS(=O)(=O)c2ccc(OC)c(OC)c2)n(C)c(=O)n3C)c1,train,5,0,1,498644 +pos,POS-C007512,CCCOc1cc(S(=O)(=O)NCCCn2ccnc2)ccc1Cl,train,8,0,1,105232 +pos,POS-C007513,CCCOc1cc(S(=O)(=O)NCc2ccncc2)ccc1Br,train,5,0,1,94881 +pos,POS-C007514,CCCOc1ccc(-c2csc(NC(=O)c3ccn(C)n3)n2)cc1,train,8,0,1,172358 +pos,POS-C007515,CCCOc1ccc(-c2nc(SC)nc(N3CCC(C)CC3)c2C#N)cc1OC,train,6,0,1,343367 +pos,POS-C007516,CCCOc1ccc(-n2nnc(C(=O)N3CCOCC3)c2C)cc1,train,16,0,1,188583 +pos,POS-C007517,CCCOc1ccc(/C=N/NC(=O)CN2CCCCC2)cc1,train,8,0,1,194343 +pos,POS-C007518,CCCOc1ccc(/C=N/n2c(=S)[nH]nc(C)c2=O)cc1OC,train,5,0,1,100891 +pos,POS-C007519,CCCOc1ccc(Br)cc1C(=O)N1CCOCC1,train,8,0,1,510514 +pos,POS-C007520,CCCOc1ccc(C(=O)N2CCC(Cc3ccccc3)CC2)cc1,train,8,0,1,342665 +pos,POS-C007521,CCCOc1ccc(C(=O)NC(=S)Nc2nnn(CC)n2)cc1,train,5,0,1,72684 +pos,POS-C007522,CCCOc1ccc(C(=O)NCC2OCCc3ccccc32)cc1OC,train,8,0,1,321049 +pos,POS-C007523,CCCOc1ccc(C(=O)NS(=O)(=O)c2cnn3c2OCCC3)c(OCCC)c1,train,5,0,1,480697 +pos,POS-C007528,CCCOc1ccc(C2CC(=O)Nc3cc(C)c(C)cc32)cc1,train,5,0,1,290987 +pos,POS-C007529,CCCOc1ccc(CCC(=O)N2CC(Nc3ncccn3)C2)cc1,train,8,0,1,265404 +pos,POS-C007530,CCCOc1ccc(CCC(=O)N2CCC(n3ccnn3)C2)cc1,train,8,0,1,476574 +pos,POS-C007531,CCCOc1ccc(CCC(=O)NC(Cn2nccn2)C(C)C)cc1,train,5,0,1,536738 +pos,POS-C007532,CCCOc1ccc(CCc2nc3cc(-c4c(C)noc4C)ccc3n2CCN2CCOCC2)cc1,train,5,0,1,553500 +pos,POS-C007533,CCCOc1ccc(CN2CCC(NC(=O)C3CCC3)C2)cn1,train,16,0,2,235848 +pos,POS-C007534,CCCOc1ccc(CN2CCC(NC(=O)c3ccoc3)C2)cn1,train,8,0,1,228404 +pos,POS-C007537,CCCOc1ccc(CN2CCN(C(=O)c3cnccn3)CC2)cn1,train,8,0,1,229395 +pos,POS-C007538,CCCOc1ccc(CNC(=O)C2CC(=O)N(c3ccc(OC)cc3)C2)cc1,train,8,0,1,545850 +pos,POS-C007540,CCCOc1ccc(CNC(=O)c2cnc(OC)nc2)cc1,train,8,0,1,138646 +pos,POS-C007541,CCCOc1ccc(Cc2c(O)nc(SC)[nH]c2=O)cc1C,train,10,0,2,142539 +pos,POS-C007542,CCCOc1ccc(Cl)cc1C(=O)N1CC(n2nc(C)nc2C)C1,train,8,0,1,525307 +pos,POS-C007543,CCCOc1ccc(NC(=O)c2cncc(-c3cnn(C)c3)c2)cc1Cl,train,5,0,1,248362 +pos,POS-C007548,CCCOc1ccc(S(=O)(=O)NCCC2CCCN2C)cc1-c1nc2c(CCC)nn(C)c2c(=O)[nH]1,train,26,0,1,382351 +pos,POS-C007549,CCCOc1ccc(S(=O)(=O)NCCN2CCN(c3ccc(F)cc3)CC2)cc1,train,8,0,1,323936 +pos,POS-C007550,CCCOc1ccc(S(=O)(=O)NCc2ccccn2)cc1C(C)C,train,8,0,1,231028 +pos,POS-C007551,CCCOc1ccc(S(=O)(=O)Nc2ccc3c(c2)N(C(=O)COC)CCC3)cc1C,train,8,0,1,343212 +pos,POS-C007553,CCCOc1ccc2c(c1)CCN(C(=O)Cc1cn(CC)nn1)C2,train,8,0,1,476368 +pos,POS-C007555,CCCOc1ccc2nc(NC(=O)OC)[nH]c2c1,train,8,0,1,27760 +pos,POS-C007556,CCCOc1cccc(C(=O)NCCNC(=O)c2ccco2)c1,train,8,0,1,524784 +pos,POS-C007557,CCCOc1cccc(C(=O)Nc2cc(NC(=O)c3ccco3)ccc2OC)c1,train,8,0,1,334322 +pos,POS-C007559,CCCOc1cccc(C(=O)Nc2ccc3c(c2)OCCO3)c1,train,8,0,1,215683 +pos,POS-C007560,CCCOc1cccc(Oc2cc3c(cc2N)n(C)c(=O)n3C)c1,train,16,0,2,221112 +pos,POS-C007561,CCCOc1cccc2c1CCN(Cc1ccc(F)cc1)C2=O,train,8,0,1,252071 +pos,POS-C007564,CCCOc1ccccc1C(=O)Nc1nonc1-c1ccccc1,train,8,0,1,207423 +pos,POS-C007565,CCCOc1ccccc1N1C(=O)CC(N2CCOCC2)C1=O,train,16,0,1,187107 +pos,POS-C007566,CCCOc1ccccc1NC(=NS(=O)(=O)c1ccc(C)cc1)Nc1nc(C)cc(C)n1,train,5,0,1,357212 +pos,POS-C007567,CCCOc1ccccc1NC(=O)[C@H]1C[C@@H](C)[C@H](C(=O)O)O1,train,5,0,1,147553 +pos,POS-C007568,CCCOc1ccn2c(C(C)=O)cc(-c3cccc(OC)c3)c2c1,train,8,0,1,285662 +pos,POS-C007569,CCCOc1ccn2c(C(C)=O)cc(-c3ccccc3S(C)(=O)=O)c2c1,train,8,0,1,483023 +pos,POS-C007570,CCCOc1ccnc2c1c(=O)n(CCC(C)C)c(=O)n2C,train,8,0,1,150745 +pos,POS-C007579,CCCOc1nc2ccccc2nc1N1CCCC(C(=O)NC2CCCCC2C)C1,train,8,0,1,549869 +pos,POS-C007580,CCCOc1nccnc1N1CCC(N(C)C(=O)c2ccc(C)nc2)C1,train,8,0,1,267685 +pos,POS-C007581,CCCOc1nccnc1N1CCC(NC(=O)Cc2c(C)noc2C)C1,train,8,0,1,234088 +pos,POS-C007582,CCCOc1nccnc1N1CCC(NC(=O)Cc2cccnc2)C1,train,8,0,1,229403 +pos,POS-C007584,CCCOc1nccnc1N1CCC(NS(=O)(=O)C2CC2)C1,train,8,0,1,78339 +pos,POS-C007587,CCCOc1nn(CCC)cc1C(=O)N1CCN(Cc2ccccc2)CC1,train,8,0,1,543959 +pos,POS-C007589,CCCOc1nn(CCC)cc1C(=O)Nc1ccccc1Cl,train,5,0,1,141322 +pos,POS-C007591,CCCS(=O)(=O)N1CCC(C(=O)NC2CCCCC2C)CC1,train,5,0,1,521440 +pos,POS-C007592,CCCS(=O)(=O)N1CCC(C(=O)Nc2ccccc2F)CC1,train,5,0,1,108064 +pos,POS-C007593,CCCS(=O)(=O)N1CCCC(Oc2nccnc2N(C)C)C1,train,8,0,1,79465 +pos,POS-C007594,CCCS(=O)(=O)N1CCCC(c2nc(C(=O)O)c(C)[nH]2)C1,train,5,0,1,52188 +pos,POS-C007595,CCCS(=O)(=O)N1CCCC1C(=O)O,train,5,0,1,436326 +pos,POS-C007596,CCCS(=O)(=O)N1CCCc2cc(NC(=O)Cc3ccc(OCC)cc3)ccc21,train,5,0,1,343155 +pos,POS-C007597,CCCS(=O)(=O)N1CCCc2cc(NC(=O)NCc3ccc(Cl)cc3)ccc21,train,8,0,1,291671 +pos,POS-C007598,CCCS(=O)(=O)N1CCCc2cc(NC(=O)Nc3ccccc3OCC)ccc21,train,8,0,1,323224 +pos,POS-C007599,CCCS(=O)(=O)N1CCCc2cc(NC(=O)c3cc(Cl)ccc3OC)ccc21,train,8,0,1,288761 +pos,POS-C007600,CCCS(=O)(=O)N1CCCc2ccc(NC(=O)c3ccc4c(c3)OCO4)cc21,train,8,0,1,287315 +pos,POS-C007601,CCCS(=O)(=O)N1CCCn2nc(-c3cccc(OC)c3)cc2C1,train,8,0,1,190463 +pos,POS-C007602,CCCS(=O)(=O)N1CCN(C(=O)CC(C)(C)CC(=O)O)CC1,train,5,0,1,511882 +pos,POS-C007603,CCCS(=O)(=O)N1CCN(CC(=O)c2cccs2)CC1,train,8,0,1,51148 +pos,POS-C007604,CCCS(=O)(=O)N1CCN(Cc2c(C)noc2C)CC1,train,8,0,1,53313 +pos,POS-C007606,CCCS(=O)(=O)N1CCN(c2ccc3nnc(CC)n3n2)CC1,train,5,0,1,78465 +pos,POS-C007607,CCCS(=O)(=O)N1CCN(c2nc3ccccc3[nH]2)CC1,train,8,0,1,75814 +pos,POS-C007609,CCCS(=O)(=O)N1CCc2ccc(NC(=O)NCCOc3ccccc3)cc2C1,train,8,0,1,323216 +pos,POS-C007611,CCCS(=O)(=O)NC1CC(N(C)c2ncnc3[nH]ccc23)C1,train,16,0,1,77197 +pos,POS-C007612,CCCS(=O)(=O)NCCNc1ccc(-n2cccn2)nn1,train,8,0,1,31852 +pos,POS-C007613,CCCS(=O)(=O)NCCn1ncc2c(N3CCCC3)ncnc21,train,6,0,1,78470 +pos,POS-C007616,CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(Br)cc23)c1F,train,5,0,1,158373 +pos,POS-C007617,CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(Cl)cc23)c1F,train,5,0,1,158651 +pos,POS-C007618,CCCS(=O)(=O)Nc1cccc(-c2ccc(OCC)nn2)c1,train,13,0,2,459263 +pos,POS-C007620,CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2ccccn2c1C(=O)N/N=C/c1cccc(F)c1,train,8,0,1,337287 +pos,POS-C007621,CCCS(=O)(=O)c1ccccc1C(=O)Nc1nc2ccccc2[nH]1,train,8,0,1,167890 +pos,POS-C007622,CCCS(=O)(=O)c1nc2ccc(NS(=O)(=O)c3cc(C)c(C)cc3C)cc2s1,train,4,0,1,534860 +pos,POS-C007623,CCCS(=O)(=O)c1nc2ccccc2n1Cc1ccccc1F,train,8,0,1,523053 +pos,POS-C007624,CCCSCc1nnc2sc(-c3cc(C(C)C)[nH]n3)nn12,train,8,0,1,49628 +pos,POS-C007625,CCCSCc1nnc2sc(-c3cc4ccccc4[nH]3)nn12,train,8,0,1,457099 +pos,POS-C007628,CCCSCc1nnc2sc(-c3cccc4ccccc34)nn12,train,8,0,1,165653 +pos,POS-C007629,CCCSCc1nnc2sc(C(CC)c3ccccc3)nn12,train,8,0,1,144266 +pos,POS-C007633,CCCSc1nc(Cl)c(N)c(N[C@@H]2C[C@H](O)[C@H]3OC(C)(C)O[C@H]32)n1,train,16,0,2,112044 +pos,POS-C007634,CCCSc1nc(N2CCCCC2)c2c(c1C#N)CCCC2,train,21,0,2,233448 +pos,POS-C007635,CCCSc1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)NC1CCCCC1,train,3,0,1,546536 +pos,POS-C007638,CCCSc1nc2ccccc2c2nc(-c3cccnc3)nn12,train,5,0,1,162891 +pos,POS-C007640,CCCSc1ncc(Br)c(C(=O)NC(CCSC)C(=O)Nc2ccc(C)cc2)n1,train,5,0,1,540072 +pos,POS-C007641,CCCSc1ncc(Br)c(C(=O)NC(CCSC)C(=O)Nc2cccc(C)c2)n1,train,5,0,1,540067 +pos,POS-C007642,CCCSc1ncc(Cl)c(C(=O)N(Cc2cccs2)C2CCS(=O)(=O)C2)n1,train,5,0,1,178650 +pos,POS-C007645,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2ccc(CC)cc2)n1,train,5,0,1,322671 +pos,POS-C007646,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2ccc(F)cc2)n1,train,5,0,1,258023 +pos,POS-C007647,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2cccc(C)c2)n1,train,5,0,1,484169 +pos,POS-C007650,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2ccccc2C)n1,train,5,0,1,484174 +pos,POS-C007651,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2ccccc2OC)n1,train,5,0,1,484210 +pos,POS-C007653,CCCSc1ncc(Cl)c(C(=O)NC(Cc2ccccc2)C(=O)Nc2ccccc2)n1,train,5,0,1,491987 +pos,POS-C007654,CCCSc1nnc(CNC(=O)c2cccc(C(F)(F)F)c2)o1,train,8,0,1,60981 +pos,POS-C007656,CCCSc1nnc2c3ccccc3c3ccccc3c2n1,train,10,0,1,202231 +pos,POS-C007657,CCC[C@@H](C(=O)O)N1C(=O)[C@@H]2C[C@@H]3CCCC[C@@H]3N2C(=O)[C@@H]1C,train,8,0,1,195687 +pos,POS-C007658,CCC[C@@H](N(NC(=O)c1cccc(OC)c1CC)C(=O)c1cc(C)cc(C)c1)C(C)(C)C,train,8,0,1,497132 +pos,POS-C007660,CCC[C@@H](O)[C@H](O)[C@@H]1CC(OC)=CC(=O)O1,train,5,0,1,18641 +pos,POS-C007661,CCC[C@@H](O)[C@H](O)c1cc(OC)cc(=O)o1,train,5,0,1,504663 +pos,POS-C007662,CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](C)O)N(C)C1,train,16,0,1,238335 +pos,POS-C007663,CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@H](C)Cl)N(C)C1,train,13,0,1,238266 +pos,POS-C007664,CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](OP(=O)(O)O)[C@@H](O)[C@H]2O)[C@H](C)Cl)N(C)C1,train,10,0,1,238302 +pos,POS-C007665,CCC[C@@]1(CCc2ccccc2)CC(O)=C([C@H](CC)c2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cn3)c2)C(=O)O1,train,5,0,1,408814 +pos,POS-C007667,CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1,train,8,0,1,555539 +pos,POS-C007668,CCC[C@H](N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21)C(=O)OCC,train,16,0,1,272875 +pos,POS-C007669,CCC[C@H](N[C@H]1CCc2cc(F)cc(F)c2C1)C(=O)Nc1cn(C(C)(C)CNCC(C)(C)C)cn1,train,5,0,1,396548 +pos,POS-C007671,CCC[C@H](Nc1nc(-c2ccc(NC(=O)NCC)c(OC)c2)ncc1C)c1cccnc1,train,8,0,1,370435 +pos,POS-C007675,CCCc1[nH]n(-c2nc3ccccc3s2)c(=O)c1C=NCCc1ccccc1,train,8,0,1,489820 +pos,POS-C007677,CCCc1c(-c2ccccc2)[nH]n(-c2ccccn2)c1=O,train,8,0,1,167119 +pos,POS-C007678,CCCc1c(C(=O)N(C)c2ccccc2)nnn1-c1ccccc1,train,8,0,1,253696 +pos,POS-C007682,CCCc1c(C)nc2ncnn2c1N1CCN(c2ccccn2)CC1,train,8,0,1,531124 +pos,POS-C007689,CCCc1cc(-c2nc(-c3ccc(NS(C)(=O)=O)cc3)cs2)ccn1,train,5,0,1,213518 +pos,POS-C007691,CCCc1cc(-c2nn3c(Cc4ccccc4)nnc3s2)n(C)n1,train,7,0,1,173503 +pos,POS-C007692,CCCc1cc(-n2ccnc2CC)n2ncc(-c3ccccc3)c2n1,train,5,0,1,285161 +pos,POS-C007693,CCCc1cc(=O)[nH]c(SCC(=O)Nc2ccc(OC(F)F)cc2)n1,train,5,0,1,130075 +pos,POS-C007694,CCCc1cc(=O)c2ccccc2n1C,train,6,0,1,43984 +pos,POS-C007695,CCCc1cc(=O)n(CC(=O)NCCc2ccccc2)c(-n2nc(C)cc2C)n1,train,8,0,1,342395 +pos,POS-C007696,CCCc1cc(=O)n(CC(=O)Nc2cccc(F)c2)c(-n2nc(C)cc2C)n1,train,8,0,1,286642 +pos,POS-C007699,CCCc1cc(=O)nc(SCC(=O)Nc2ccc(OCC)cc2)[nH]1,train,8,0,1,183836 +pos,POS-C007701,CCCc1cc(=O)nc(SCCOc2ccc(Cl)cc2)[nH]1,train,8,0,1,95146 +pos,POS-C007702,CCCc1cc(=O)nc(SCc2nc3ccccc3[nH]2)[nH]1,train,5,0,1,457859 +pos,POS-C007704,CCCc1cc(=O)nc2[nH]nc(SCc3cccc(C(F)(F)F)c3)n12,train,8,0,1,123277 +pos,POS-C007705,CCCc1cc(=O)nc2[nH]nc(SCc3ccccc3F)n12,train,5,0,1,90202 +pos,POS-C007706,CCCc1cc(=O)oc2c(C)c(OC(C)C(=O)N[C@@H](Cc3ccccc3)C(=O)O)ccc12,train,8,0,1,378639 +pos,POS-C007707,CCCc1cc(=O)oc2c(C)c(OC(C)C(=O)N[C@H](C(=O)O)[C@H](C)CC)ccc12,train,5,0,1,546323 +pos,POS-C007708,CCCc1cc(=O)oc2c(C)c(OCC(=O)N[C@@H](CC(=O)O)C(=O)O)ccc12,train,5,0,1,534637 +pos,POS-C007709,CCCc1cc(=O)oc2c(C)c(OCC(=O)N[C@@H](CCC(=O)O)C(=O)O)ccc12,train,5,0,1,291486 +pos,POS-C007710,CCCc1cc(=O)oc2c(C)c(OCC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)ccc12,train,5,0,1,385276 +pos,POS-C007711,CCCc1cc(=O)oc2c(C)c(OCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)ccc12,train,5,0,1,549078 +pos,POS-C007713,CCCc1cc(=O)oc2c(CN[C@H](Cc3ccccc3)C(=O)O)c(O)ccc12,train,5,0,1,336936 +pos,POS-C007716,CCCc1cc(=O)oc2cc(OC(C)C(=O)N[C@@H](CC(C)C)C(=O)O)ccc12,train,5,0,1,323808 +pos,POS-C007717,CCCc1cc(=O)oc2cc(OC(C)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)ccc12,train,5,0,1,385286 +pos,POS-C007718,CCCc1cc(=O)oc2cc(OC(C)C(=O)N[C@@H](Cc3ccccc3)C(=O)O)ccc12,train,8,0,1,549083 +pos,POS-C007719,CCCc1cc(=O)oc2cc(OCC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)ccc12,train,5,0,1,375833 +pos,POS-C007721,CCCc1cc(C(=O)N/N=C/c2ccc(C)o2)c2ccccc2n1,train,5,0,1,249396 +pos,POS-C007723,CCCc1cc(C(=O)N2CCCC(c3nc(C)no3)C2)sc1C,train,8,0,1,189786 +pos,POS-C007724,CCCc1cc(C(=O)NCC(c2cccc(F)c2)N(C)C)n[nH]1,train,8,0,1,189710 +pos,POS-C007725,CCCc1cc(C(=O)NC[C@@H](O)c2cccc(Br)c2)n[nH]1,train,5,0,1,98072 +pos,POS-C007727,CCCc1cc(C(=O)Nc2ccc(CS(=O)(=O)N3CCOCC3)cc2)n(C)n1,train,8,0,1,480835 +pos,POS-C007728,CCCc1cc(C(=O)Nc2cccc(Cl)c2Cl)n(C)n1,train,8,0,1,454042 +pos,POS-C007729,CCCc1cc(C(=O)OC)c(NC(=O)C2CCCCC2C(=O)O)s1,train,5,0,1,192047 +pos,POS-C007731,CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccc(N3CCN(C(C)C)CC3)nc2)cc2c1cnn2C(C)C,train,5,0,1,413222 +pos,POS-C007732,CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccc(N3CCN(C)CC3)nc2)nc2c1cnn2C(C)C,train,5,0,1,406713 +pos,POS-C007734,CCCc1cc(N2CC(S(C)(=O)=O)C2)n2ncnc2n1,train,8,0,1,30636 +pos,POS-C007736,CCCc1cc(N2CCN(C(=O)C3CCC3)CC2)nc2nnc(C)n12,train,6,0,1,531874 +pos,POS-C007737,CCCc1cc(N2CCOCC2)n2nc3nc(C)cc(C)c3c2n1,train,13,0,2,229006 +pos,POS-C007738,CCCc1cc(NC(=O)N2CCN(c3ccc(C#N)cn3)CC2)n(C)n1,train,8,0,1,475932 +pos,POS-C007740,CCCc1cc(NC(C)CC)n2c(nc3ccccc32)c1C#N,train,8,0,1,534903 +pos,POS-C007741,CCCc1cc(NC2CCCC2)n2c(nc3ccccc32)c1C#N,train,8,0,1,287467 +pos,POS-C007742,CCCc1cc(NCc2cccnc2)n2c(nc3ccccc32)c1C#N,train,16,0,2,486061 +pos,POS-C007743,CCCc1cc(NCc2cccnc2)n2nc3nc(C)cc(C)c3c2n1,train,7,0,1,288028 +pos,POS-C007744,CCCc1cc(Nc2ccncc2)n2nc(C)c(-c3ccccc3)c2n1,train,15,0,2,311534 +pos,POS-C007745,CCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21,train,5,0,1,269785 +pos,POS-C007746,CCCc1cc2c(=O)c(-c3ccc(C(=O)OCC)o3)coc2cc1OC,train,5,0,1,283959 +pos,POS-C007747,CCCc1cc2c(N3CCN(C4=NCC(C)(C)S4)CC3)ncnc2s1,train,5,0,1,234125 +pos,POS-C007748,CCCc1cc2c(cc1NC(=O)CC1CC3CCC1C3)OCO2,train,5,0,1,536043 +pos,POS-C007749,CCCc1cc2c(cc1NC(=O)c1ccc(C(C)(C)C)cc1)OCO2,train,13,0,1,320953 +pos,POS-C007750,CCCc1cc2c(cc1NC(=O)c1ccccc1Cl)OCO2,train,8,0,1,163682 +pos,POS-C007752,CCCc1ccc(C(=O)N2CC(N3C(=O)CNC3=O)C2)cc1,train,5,0,1,138562 +pos,POS-C007754,CCCc1ccc(C(=O)N2CC(N3CCc4sccc4C3)C2)cc1,train,8,0,1,292946 +pos,POS-C007755,CCCc1ccc(C(=O)N2CCC(N3C(=O)COCC3=O)CC2)cc1,train,8,0,1,264422 +pos,POS-C007756,CCCc1ccc(C(=O)N2CCN(c3cnsn3)CC2)cc1,train,8,0,1,519820 +pos,POS-C007757,CCCc1ccc(C(=O)NC(Cn2ccnn2)C(C)C)cc1,train,10,0,1,193205 +pos,POS-C007758,CCCc1ccc(C(=O)NCC2CCN(C3CCSC3)CC2)cc1,train,8,0,1,301008 +pos,POS-C007759,CCCc1ccc(C(=O)NCc2ccc(-c3ccoc3)nc2)cc1,train,7,0,1,282420 +pos,POS-C007760,CCCc1ccc(C(=O)NCc2cccnc2-c2ccncc2)cc1,train,8,0,1,310958 +pos,POS-C007761,CCCc1ccc(OCC(=O)N(Cc2nc(-c3cccnc3)no2)C(C)C)cc1,train,8,0,1,341189 +pos,POS-C007763,CCCc1ccc(OCC(O)CN2CCN(c3ccccn3)CC2)cc1,train,8,0,1,325111 +pos,POS-C007764,CCCc1ccc(OCc2ccc(C(=O)Nc3cc(C)on3)o2)cc1,train,8,0,1,253227 +pos,POS-C007765,CCCc1ccc(S(=O)(=O)N2CCC(n3cnc4c(C)cccc4c3=O)CC2)cc1,train,5,0,1,547585 +pos,POS-C007766,CCCc1ccc(S(=O)(=O)N2CCCC2c2nc(-c3ccc(Cl)cc3)no2)cc1,train,5,0,1,312346 +pos,POS-C007767,CCCc1ccc(S(=O)(=O)N2CCCN(C3CCN(CC4CC4)C3=O)CC2)cc1,train,7,0,1,546541 +pos,POS-C007770,CCCc1cnc2c(c1SCC(=O)Nc1ccc3c(c1)OCCO3)c(=O)n(C)c(=O)n2C,train,13,0,2,545456 +pos,POS-C007771,CCCc1cnc2c(c1SCc1cc(OC)cc(OC)c1)c(=O)n(C)c(=O)n2C,train,8,0,1,320190 +pos,POS-C007772,CCCc1cnc2c(c1SCc1ccc(C(=O)OC)o1)c(=O)n(C)c(=O)n2C,train,8,0,1,256593 +pos,POS-C007773,CCCc1cnc2c(c1SCc1ccccn1)c(=O)n(C)c(=O)n2C,train,8,0,1,218915 +pos,POS-C007774,CCCc1coc(C(=O)O)n1,train,5,0,1,434622 +pos,POS-C007775,CCCc1nc(-c2cc3ccc(C)cc3nc2NC2CCCC2)no1,train,16,0,2,539804 +pos,POS-C007776,CCCc1nc(-c2nc3cccc(F)c3c(=O)[nH]2)co1,train,8,0,1,509007 +pos,POS-C007777,CCCc1nc(-c2nc3scc(-c4ccccc4)c3c(=O)[nH]2)co1,train,5,0,1,202019 +pos,POS-C007780,CCCc1nc(C(=O)N2CCOCC23CCOC3)nn1-c1ccccc1Cl,train,8,0,1,261338 +pos,POS-C007781,CCCc1nc(C(=O)N2CCOc3ccccc3C2C(=O)O)co1,train,8,0,1,468129 +pos,POS-C007782,CCCc1nc(C(=O)NCC(c2ccc(F)cc2)N2CCOCC2)co1,train,8,0,1,480600 +pos,POS-C007784,CCCc1nc(C(C)(C)O)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,train,8,0,1,367576 +pos,POS-C007786,CCCc1nc(C)c(C(=O)NS(=O)(=O)N2CCc3ccccc32)s1,train,8,0,1,139021 +pos,POS-C007787,CCCc1nc(C)c(C(=O)O)o1,train,8,0,1,435571 +pos,POS-C007788,CCCc1nc(C)c(CNC(=O)N[C@@H]2C[C@H]2C2CCCCC2)o1,train,5,0,1,237251 +pos,POS-C007789,CCCc1nc(C)c2c(=O)nc(-c3cc(S(=O)(=O)N4CCN(CC)CC4)ccc3OCC)[nH]n12,train,17,0,1,360239 +pos,POS-C007794,CCCc1nc(SC2CCCC2)c2c(=O)n(C)c(=O)n(C)c2n1,train,10,0,2,149236 +pos,POS-C007796,CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1,train,10,0,1,412336 +pos,POS-C007797,CCCc1nc2c(N)nc3ccccc3c2s1,train,4,0,1,40624 +pos,POS-C007798,CCCc1nc2c3cc(OC)c(OC)cc3n(CC(=O)Nc3ccc(F)cc3)c(=O)n2n1,train,5,0,1,333864 +pos,POS-C007799,CCCc1nc2cccnc2n1C1CCN(C(=O)c2ccsc2)C1,train,8,0,1,219592 +pos,POS-C007800,CCCc1nccn1S(=O)(=O)c1cc(OC)ccc1OC,train,7,0,1,71837 +pos,POS-C007801,CCCc1nccnc1NC(=O)c1cc(C2CC2)nn1CC,train,8,0,1,146312 +pos,POS-C007804,CCCc1nn(C)c(C(=O)Nc2cccc3ccccc23)c1Cl,train,8,0,1,529010 +pos,POS-C007805,CCCc1nn(C)c2c(=O)nc(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)[nH]c12,train,32,0,1,345370 +pos,POS-C007806,CCCc1nn(C)c2c(=O)nc(-c3cc(S(=O)(=O)N4CCN(CCO)CC4)ccc3OCC)[nH]c12,train,16,0,1,360282 +pos,POS-C007807,CCCc1nn(C)c2c(=O)nc(-c3cc(S(=O)(=O)Nc4ccc(C)cc4)ccc3OCC)[nH]c12,train,6,0,1,368371 +pos,POS-C007808,CCCc1nn2c(-c3cccc(C(F)(F)F)c3)nnc2s1,train,8,0,1,36829 +pos,POS-C007809,CCCc1nn2c(c1-c1ccc(OC)c(S(=O)(=O)Nc3ccc(CC)cc3)c1)NC(=O)CCC2=O,train,8,0,1,550507 +pos,POS-C007813,CCCc1nnc(NC(=O)C(CC)Sc2nnc3c4ccccc4n(CCC)c3n2)s1,train,5,0,1,320895 +pos,POS-C007814,CCCc1nnc(NC(=O)Cn2cnc3ccccc3c2=O)s1,train,5,0,1,91328 +pos,POS-C007815,CCCc1nnc(NC(=O)c2ccc(F)cn2)s1,train,8,0,1,11541 +pos,POS-C007817,CCCc1nnc(NC(=O)c2coc(C3CCOCC3)n2)s1,train,5,0,1,72397 +pos,POS-C007819,CCCc1nnc(NC2=NS(=O)(=O)c3ccccc32)s1,train,10,0,2,24621 +pos,POS-C007820,CCCc1nnc2c(=O)n(CC(=O)N3CCCc4ccccc43)c3ccccc3n12,train,5,0,1,352719 +pos,POS-C007822,CCCc1nnsc1C(=O)N(Cc1ccoc1)Cc1cccs1,train,5,0,1,130902 +pos,POS-C007823,CCCc1nnsc1C(=O)N1CCC(c2ccccc2)C1,train,10,0,2,139640 +pos,POS-C007824,CCCc1nnsc1C(=O)N1CCCN(C2CCOC2)CC1,train,8,0,1,113875 +pos,POS-C007825,CCCc1nnsc1C(=O)N1CCN(CC(O)C2CC2)CC1,train,5,0,1,113883 +pos,POS-C007826,CCCc1nnsc1C(=O)NC1CCC(Oc2ccccn2)CC1,train,5,0,1,188324 +pos,POS-C007828,CCCc1nnsc1C(=O)NCC1CCN(c2ccncc2)CC1,train,8,0,1,470616 +pos,POS-C007829,CCCc1nnsc1C(=O)NCCN1CCC(c2cccs2)CC1,train,8,0,1,193468 +pos,POS-C007831,CCCc1noc(-c2ccc3nnc(CC(=O)Nc4ccc(C)cc4F)n3c2)n1,train,8,0,1,482061 +pos,POS-C007836,CCCc1nsc(NCC2(c3ccc4c(c3)OCO4)CCOCC2)n1,train,8,0,1,228562 +pos,POS-C007838,CCCc1occc1C(=O)N1CCN(C(=O)c2cc(C)oc2C)CC1,train,8,0,1,264341 +pos,POS-C007840,CCCn1c(-c2ccc(Br)cc2)nc2ccc(NCc3ccc(F)cc3)nc21,train,5,0,1,544727 +pos,POS-C007841,CCCn1c(-c2ccc(Br)cc2)nc2nc3ccccc3nc21,train,5,0,1,201162 +pos,POS-C007842,CCCn1c(=O)c(-c2ccc(C(=O)NCCCN3CCCC3)cc2)nc2ccccc21,train,5,0,1,379948 +pos,POS-C007845,CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(C(C)=O)cc4)cc3)nc2n(CCC)c1=O,train,4,0,1,392829 +pos,POS-C007846,CCCn1c(=O)c2[nH]c(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)nc2n(CC)c1=O,train,4,0,1,541754 +pos,POS-C007847,CCCn1c(=O)c2[nH]c(C3CCCC3)nc2n(CCC)c1=O,train,8,0,1,152792 +pos,POS-C007848,CCCn1c(=O)c2ccc(C(=O)NC3CCCC3)cc2n2c(SCC(=O)NC(C)C)nnc12,train,5,0,1,359357 +pos,POS-C007849,CCCn1c(=O)c2sc(N3CCCC3)nc2n(CC(=O)Nc2cc(Cl)ccc2C)c1=O,train,4,0,1,542557 +pos,POS-C007850,CCCn1c(C(=O)Nc2cccnc2)cc2c(=O)n(C)c(=O)n(C)c21,train,5,0,1,468736 +pos,POS-C007852,CCCn1c(C)c(C(=O)OCC)c(O)c(-c2ccccc2)c1=O,train,8,0,1,223003 +pos,POS-C007853,CCCn1c(CCNC(=O)c2cc(F)cc(F)c2)nc2cccnc21,train,8,0,1,209302 +pos,POS-C007855,CCCn1c(CCc2cccc(NS(=O)(=O)c3cnn(CC)c3)c2)nc2ccccc21,train,7,0,1,357133 +pos,POS-C007856,CCCn1c(CCc2ccccc2)nnc1SCC(=O)Nc1c(C)cccc1C,train,8,0,1,357992 +pos,POS-C007857,CCCn1c(CNC(=O)c2cccc(C)c2)nc2ccccc21,train,8,0,1,255694 +pos,POS-C007859,CCCn1c(CNc2ccc(Br)cc2)nc2ccccc21,train,9,0,1,169795 +pos,POS-C007862,CCCn1c(NC(=O)c2cccc(C(N)=O)c2)nc2ccccc21,train,8,0,1,472901 +pos,POS-C007863,CCCn1cc(-c2ccncc2)cc1C(=O)N1CCN(c2ccc(F)cc2)CC1,train,6,0,1,492411 +pos,POS-C007864,CCCn1cc(-c2ccncc2)cc1C(=O)NC(C)c1ccccc1,train,4,0,1,315589 +pos,POS-C007865,CCCn1cc(-c2nc(-c3ccccc3OCC)no2)c(=O)c2cc(C)ccc21,train,5,0,1,492073 +pos,POS-C007866,CCCn1cc(C(=O)N2CCCC(Cc3nccs3)C2)cn1,train,8,0,1,149635 +pos,POS-C007868,CCCn1cc(C(=O)NCc2ccc(F)cc2F)c(S(=O)(=O)N2CCC(C)CC2)n1,train,8,0,1,296185 +pos,POS-C007869,CCCn1cc(C(=O)O)cn1,train,8,0,1,557828 +pos,POS-C007870,CCCn1cc(CN2CCCN(C(=O)Nc3ccc(C4CC4)nn3)CC2)cn1,train,8,0,1,300569 +pos,POS-C007874,CCCn1cc(SCC(=O)Nc2cc(C)on2)c2ccccc21,train,8,0,1,524109 +pos,POS-C007876,CCCn1ccc2sc(C)c(C(=O)N3CCC4(CC3)OCCO4)c2c1=O,train,8,0,1,535666 +pos,POS-C007877,CCCn1ccc2sc(C)c(C(=O)N3CCN(c4ccccn4)CC3)c2c1=O,train,8,0,1,542649 +pos,POS-C007878,CCCn1ccc2sc(C)c(C(=O)NCC3CCCCC3)c2c1=O,train,16,0,2,268274 +pos,POS-C007881,CCCn1cnc2c(NCc3ccc(C)s3)nc(N[C@H](CC)CO)nc21,train,8,0,1,235576 +pos,POS-C007882,CCCn1cnc2c(NCc3ccccc3)nc(N[C@H](CC)CO)nc21,train,8,0,1,269459 +pos,POS-C007883,CCCn1cnc2cc(-c3noc(COc4cccc(C)c4)n3)ccc21,train,8,0,1,283154 +pos,POS-C007884,CCCn1cnc2cc(CNC(=O)CCC3CCCC3)ccc21,train,6,0,1,536297 +pos,POS-C007885,CCCn1cnc2cc(CNC(=O)c3cc4cc(Cl)ccc4[nH]3)ccc21,train,8,0,1,537912 +pos,POS-C007887,CCCn1cnc2ccc(-c3noc(-c4ccccc4F)n3)cc21,train,7,0,1,201904 +pos,POS-C007889,CCCn1cnnc1C1CCCCN1C(=O)c1ccc(OC)nc1,train,8,0,1,191267 +pos,POS-C007890,CCCn1cnnc1C1CCN(C(=O)C2(c3ccccc3)CC2)CC1,train,8,0,1,540280 +pos,POS-C007891,CCCn1cnnc1C1CCN(C(=O)c2ccc(OC)nc2)CC1,train,8,0,1,191320 +pos,POS-C007893,CCCn1nc(C)c(C(=O)NCC(CC)(CC)C(=O)OC)c1C,train,8,0,1,197447 +pos,POS-C007894,CCCn1nc(C)cc1CN(C)C(=O)c1cn2ccccc2n1,train,13,0,1,184341 +pos,POS-C007895,CCCn1ncc(C(=O)NCC2CCN(c3ccccc3)C2)c1C1CC1,train,8,0,1,324106 +pos,POS-C007899,CCCn1nnc(NC(=O)COc2ccc3ccccc3c2)n1,train,8,0,1,131828 +pos,POS-C007900,CCCn1nnc(NC(=O)c2cc(I)ccc2Cl)n1,train,5,0,1,11222 +pos,POS-C007901,CCCn1nnc(NC(=O)c2cc3ccccc3cc2OC)n1,train,8,0,1,131885 +pos,POS-C007902,CCCn1nnc(NC(=O)c2cccc(OCc3ccccc3)c2)n1,train,8,0,1,215154 +pos,POS-C007903,CCCn1nnc(NC(=O)c2cccc3c(Br)cccc23)n1,train,5,0,1,86649 +pos,POS-C007904,CCCn1nnc(NC(=S)NC(=O)c2ccc(C)cc2Cl)n1,train,8,0,1,43022 +pos,POS-C007905,CCCn1nnc(NC(=S)NC(=O)c2ccc(F)cc2)n1,train,5,0,1,449539 +pos,POS-C007907,CCCn1nnnc1NC(=O)COc1ccc(Br)cc1,train,10,0,1,26151 +pos,POS-C007908,CCCn1nnnc1NC(=O)COc1ccc(Cl)cc1C,train,5,0,1,44919 +pos,POS-C007909,CCCn1nnnc1NCc1ccc(-c2ccccc2Cl)o1,train,5,0,1,92309 +pos,POS-C007910,CCCn1nnnc1NCc1ccc2c(c1)n(C)c(=O)n2C,train,5,0,1,74501 +pos,POS-C007911,CCCn1nnnc1NCc1ccccc1OCc1ccc(F)cc1,train,8,0,1,530155 +pos,POS-C007912,CCN(/C=N/c1cc(C)c(C#N)c2nc3ccccc3n12)CC,train,4,0,1,214431 +pos,POS-C007913,CCN(/N=C/c1ccc(OC)cc1)c1cc(=O)n(C)c(=O)[nH]1,train,13,0,1,100623 +pos,POS-C007914,CCN(C(=O)C12CCC(C)(C(=O)O1)C2(C)C)c1ccccc1,train,8,0,1,531262 +pos,POS-C007915,CCN(C(=O)C1CN(c2cc(-n3cncn3)ncn2)C1)c1ccccc1,train,16,0,2,529860 +pos,POS-C007916,CCN(C(=O)CCCC(=O)N(CC)c1ccccc1)c1ccccc1,train,8,0,1,488130 +pos,POS-C007917,CCN(C(=O)CCc1ccccc1)c1nc(-c2ccccc2)cs1,train,10,0,1,282779 +pos,POS-C007918,CCN(C(=O)CO)[C@H]1CN(C(=Nc2cccc(OC(F)F)c2)NC#N)N=C1c1ccc(Cl)c(Cl)c1,train,5,0,1,331033 +pos,POS-C007919,CCN(C(=O)COC(=O)c1ccc(C)s1)c1ccccc1,train,5,0,1,132635 +pos,POS-C007920,CCN(C(=O)COc1ccc2ccccc2c1)c1ccccc1,train,9,0,1,482309 +pos,POS-C007922,CCN(C(=O)CSc1nc2cc(OC)c(OC)cc2c2nc(C)nn12)c1cccc(C)c1,train,5,0,1,355256 +pos,POS-C007925,CCN(C(=O)Cn1c(C(C)NC(=O)c2ccco2)nc2ccccc21)c1ccccc1,train,8,0,1,365711 +pos,POS-C007927,CCN(C(=O)Cn1nc(-c2ccc(C)c(C)c2)ccc1=O)c1ccccc1,train,8,0,1,335941 +pos,POS-C007928,CCN(C(=O)Cn1ncn(C)c1=O)C1CCN(c2ccccc2)C1=O,train,8,0,1,525717 +pos,POS-C007929,CCN(C(=O)Cn1nnnc1C(C)(C)C)C1CCCCC1,train,8,0,1,515333 +pos,POS-C007930,CCN(C(=O)NCc1noc2ccccc12)C(C)C,train,8,0,1,73379 +pos,POS-C007931,CCN(C(=O)N[C@@H](CCSC)C(=O)O)c1ccccc1,train,5,0,1,75381 +pos,POS-C007934,CCN(C(=O)c1cc(=O)n(-c2nc(C)cc(C)n2)[nH]1)C1CCCCC1,train,8,0,1,233756 +pos,POS-C007935,CCN(C(=O)c1cc(C(=O)O)co1)C(C)c1ccc(F)cc1,train,5,0,1,126856 +pos,POS-C007938,CCN(C(=O)c1cc2n(n1)CCCO2)C(c1cccnc1)c1ccc2c(c1)CCC2,train,7,0,1,367285 +pos,POS-C007939,CCN(C(=O)c1ccc(-n2ccnn2)cc1)C1CCCCC1,train,5,0,1,187509 +pos,POS-C007940,CCN(C(=O)c1ccc(Br)o1)c1cccc(C)c1,train,8,0,1,60150 +pos,POS-C007942,CCN(C(=O)c1cccc(NC(=O)C2CC2)c1)c1ccccc1,train,8,0,1,252430 +pos,POS-C007943,CCN(C(=O)c1cccc(NC(=O)c2ccccc2C(=O)O)c1)c1ccccc1,train,5,0,1,349226 +pos,POS-C007944,CCN(C(=O)c1cccc(Nc2nccs2)c1)C1CC(=O)NC1=O,train,8,0,1,128414 +pos,POS-C007945,CCN(C(=O)c1ccccc1OC)c1cc2c(cc1N1CCNC[C@H]1C)n(C)c(=O)n2C,train,5,0,1,371125 +pos,POS-C007946,CCN(C(=O)c1ccco1)c1nc(-c2ccc(Br)cc2)cs1,train,5,0,1,118327 +pos,POS-C007947,CCN(C(=O)c1cccs1)c1nc(-c2ccc(C)cc2)cs1,train,5,0,1,164960 +pos,POS-C007948,CCN(C(=O)c1ccnc(OC2CCCC2)c1)c1ccccc1C,train,8,0,1,292376 +pos,POS-C007949,CCN(C(=O)c1ccnc(OCC2CCOCC2)c1)c1ccccc1,train,8,0,1,483936 +pos,POS-C007952,CCN(C(=O)c1nnc(C(C)C)s1)C1CCOC1,train,8,0,1,32049 +pos,POS-C007954,CCN(C(=O)c1oc(C2CC2)nc1C)c1ccncc1,train,8,0,1,96163 +pos,POS-C007955,CCN(C(=S)NC(=O)COc1ccc(C)cc1)c1ccccc1,train,5,0,1,217232 +pos,POS-C007956,CCN(C(=S)NC(=O)Cc1cccc2ccccc12)c1ccccc1,train,8,0,1,308861 +pos,POS-C007958,CCN(C)C(=O)C(C)Nc1cc(C)nc2ccc(F)cc12,train,7,0,1,141826 +pos,POS-C007960,CCN(C)C(=O)NCCc1ccc(OC)c(OC)c1,train,8,0,1,511377 +pos,POS-C007961,CCN(C)C(=O)Oc1cccc([C@H](C)N(C)C)c1,train,29,0,1,77825 +pos,POS-C007962,CCN(C)C(=O)c1cc(-c2ccccc2)n(-c2ccccc2)n1,train,8,0,1,479048 +pos,POS-C007964,CCN(C)C(=O)c1cccc(S(=O)(=O)N2CCC(O)(Cc3ccccc3F)CC2)c1,train,5,0,1,341921 +pos,POS-C007965,CCN(C)CCNc1ccc2nnc(C(F)(F)F)n2n1,train,8,0,1,16256 +pos,POS-C007966,CCN(C)S(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4cnc(C5CC5)nc4)cc23)c1F,train,18,0,1,363528 +pos,POS-C007968,CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OCc2cc(-c3ccsc3)cs2)c1,train,8,0,1,496991 +pos,POS-C007971,CCN(C1CCCCC1)S(=O)(=O)c1ccc(C(=O)Nc2cc(C)nn2C(C)C)cc1,train,8,0,1,346146 +pos,POS-C007973,CCN(C1CCN(C(=O)C(c2cncn2C)N(C)C)CC1)S(C)(=O)=O,train,8,0,1,155268 +pos,POS-C007974,CCN(C=Nc1nc2c(c(-c3ccccc3)c1C#N)CCCC2)CC,train,4,0,1,542590 +pos,POS-C007975,CCN(CC#CCC(O)(c1ccccc1)C1CCCC1)CCO,train,8,0,1,300623 +pos,POS-C007977,CCN(CC(=O)Nc1ccc(F)c(C(N)=O)c1)c1ccccc1,train,8,0,1,170954 +pos,POS-C007981,CCN(CC(F)(F)F)C(=O)c1cn2cccnc2n1,train,8,0,1,11392 +pos,POS-C007982,CCN(CC(O)CS(=O)(=O)O)c1cc(OC)cc(OC)c1,train,8,0,1,52660 +pos,POS-C007984,CCN(CC)C(=O)/C(C#N)=C/c1cc(O)c(O)c([N+](=O)[O-])c1,train,5,0,1,64395 +pos,POS-C007985,CCN(CC)C(=O)C(C)N(C#N)c1nc(N(C)C)nc(N(C)C)n1,train,13,0,1,515299 +pos,POS-C007986,CCN(CC)C(=O)C(C)Oc1cccc2ccccc12,train,8,0,1,185289 +pos,POS-C007988,CCN(CC)C(=O)C1C2CCC1(c1ccnn1CCOC)C2,train,8,0,1,196395 +pos,POS-C007990,CCN(CC)C(=O)C1CCC(=O)N(c2ccc(OC)cc2)C1c1ccc(OC)c(OC)c1,train,5,0,1,495444 +pos,POS-C007993,CCN(CC)C(=O)C1CCN(c2nc3ccc(-c4cccc(OC)c4)nc3s2)CC1,train,6,0,1,357909 +pos,POS-C007994,CCN(CC)C(=O)CC(C)(C(=O)/C=C/c1ccc(OC)c(OC)c1)C(=O)/C=C/c1ccc(OC)c(OC)c1,train,8,0,1,406630 +pos,POS-C007995,CCN(CC)C(=O)CCC(=O)N1CCC(Oc2cccc(F)c2)C1,train,8,0,1,232831 +pos,POS-C007997,CCN(CC)C(=O)CCCNC(=O)Cc1cc2ccccc2c(=O)[nH]1,train,8,0,1,267077 +pos,POS-C007998,CCN(CC)C(=O)CN(C#N)c1nc(NC(C)C)nc(NC(C)C)n1,train,8,0,1,155095 +pos,POS-C007999,CCN(CC)C(=O)CN(C#N)c1nc(OC)nc(N(C)C)n1,train,5,0,1,52418 +pos,POS-C008003,CCN(CC)C(=O)COc1ccc2oc(C)c(C(=O)OC(C)C)c2c1,train,8,0,1,267994 +pos,POS-C008004,CCN(CC)C(=O)CSc1n[nH]c(=S)n1N,train,5,0,1,436236 +pos,POS-C008005,CCN(CC)C(=O)CSc1nc(=O)cc(-c2ccccc2)[nH]1,train,8,0,1,138113 +pos,POS-C008006,CCN(CC)C(=O)CSc1nc2ccccc2c2nc(CCn3nc(C)cc3C)nn12,train,8,0,1,342617 +pos,POS-C008008,CCN(CC)C(=O)CSc1nc2sc3c(c2c(=O)n1CCCOC)CCC3,train,5,0,1,270221 +pos,POS-C008009,CCN(CC)C(=O)CSc1ncc2c(n1)-c1cc(Cl)ccc1N(C)S2(=O)=O,train,5,0,1,174235 +pos,POS-C008010,CCN(CC)C(=O)CSc1nnnn1-c1ccc(Cl)cc1,train,5,0,1,44947 +pos,POS-C008011,CCN(CC)C(=O)Cc1c(-c2ccc(OCCF)cc2)nn2c(C)cc(C)nc12,train,8,0,1,341936 +pos,POS-C008012,CCN(CC)C(=O)Cc1csc(NS(=O)(=O)c2cccc(Cl)c2C)n1,train,5,0,1,141400 +pos,POS-C008013,CCN(CC)C(=O)Cn1c(=O)c2nnc(C)n2c2ccccc21,train,5,0,1,140086 +pos,POS-C008014,CCN(CC)C(=O)Cn1cc(S(=O)(=O)CC(=O)NCc2ccccc2Cl)c2ccccc21,train,8,0,1,355507 +pos,POS-C008015,CCN(CC)C(=O)Cn1cc(S(=O)(=O)CC(=O)Nc2ccc(F)cc2F)c2ccccc21,train,5,0,1,335574 +pos,POS-C008016,CCN(CC)C(=O)Cn1ccc2ccc(-c3nnc(C)o3)cc21,train,8,0,1,181148 +pos,POS-C008017,CCN(CC)C(=O)Cn1nc(-c2cccs2)c2sc(C)nc2c1=O,train,5,0,1,135651 +pos,POS-C008019,CCN(CC)C(=O)N1CCc2nc3cc(-c4ccccc4)[nH]n3c(=O)c2C1,train,8,0,1,290554 +pos,POS-C008020,CCN(CC)C(=O)NCC1(COC)CCNCC1,train,8,0,1,53958 +pos,POS-C008023,CCN(CC)C(=O)Nc1cc(NC(=O)N(CC)CC)c(C)nc1C,train,16,0,1,197580 +pos,POS-C008024,CCN(CC)C(=O)Oc1cc(=O)n2c3c(cccc13)CCC2,train,13,0,2,179822 +pos,POS-C008025,CCN(CC)C(=O)[C@@]1(c2ccccc2)C[C@H]1CN,train,16,0,1,110041 +pos,POS-C008026,CCN(CC)C(=O)[C@]1(c2ccccc2)C[C@@H]1CN,train,16,0,1,110028 +pos,POS-C008027,CCN(CC)C(=O)c1cc(NS(=O)(=O)c2ccc3[nH]c(=O)cc(C)c3c2)c(OC)c(OC)c1,train,8,0,1,357035 +pos,POS-C008029,CCN(CC)C(=O)c1ccc(C(=C2CCNCC2)c2ccccc2)cc1,train,8,0,1,357613 +pos,POS-C008030,CCN(CC)C(=O)c1ccc(C2=CC3(CCNCC3)Oc3cccc(O)c32)cc1,train,8,0,1,368688 +pos,POS-C008032,CCN(CC)C(=O)c1ccc(NCc2ccc(-n3cncn3)c(C)c2)cc1,train,8,0,1,320469 +pos,POS-C008035,CCN(CC)C(=O)c1ccc(OCc2csc(-c3ccco3)n2)c(OC)c1,train,5,0,1,287237 +pos,POS-C008036,CCN(CC)C(=O)c1ccc(S(=O)(=O)Nc2cc(F)cc(N3CCOCC3)c2)cc1,train,8,0,1,321452 +pos,POS-C008037,CCN(CC)C(=O)c1cccc(C)c1,train,16,0,1,30718 +pos,POS-C008038,CCN(CC)C(=O)c1cccc(NC(=O)CN2CCCC(N3CCCC3)C2)c1,train,8,0,1,346708 +pos,POS-C008039,CCN(CC)C(=O)c1cccc(NC(=S)NC(=O)C2CC2)c1,train,5,0,1,520141 +pos,POS-C008040,CCN(CC)C(=O)c1ccccc1NC(=O)CN1C(=O)c2ccccc2C1=O,train,8,0,1,311348 +pos,POS-C008041,CCN(CC)C(=O)c1ccccc1OCCOc1ccccc1,train,8,0,1,535422 +pos,POS-C008042,CCN(CC)C(=O)c1cccnc1,train,16,0,1,4349 +pos,POS-C008044,CCN(CC)C(=O)c1cccnc1Oc1ccccc1OC,train,8,0,1,179976 +pos,POS-C008046,CCN(CC)C(=O)c1nc(N2CCSCC2)c2cnn(C)c2n1,train,4,0,1,111537 +pos,POS-C008048,CCN(CC)C(=O)c1sc2nc(-c3ccco3)c3c(c2c1N)CCCC3,train,8,0,1,289677 +pos,POS-C008049,CCN(CC)C(=S)SSC(=S)N(CC)CC,train,5,0,1,6088 +pos,POS-C008050,CCN(CC)C(C)C(=O)Nc1c2c(cc3c1CCC3)CCC2,train,16,0,2,271082 +pos,POS-C008052,CCN(CC)C(CNC(=O)c1sc2nccn2c1C)c1cccc(OC)c1,train,8,0,1,296856 +pos,POS-C008054,CCN(CC)CC#CCN1c2ccccc2Sc2ccccc21,train,8,0,1,287437 +pos,POS-C008055,CCN(CC)CC#CCOC(=O)C(O)(c1ccccc1)C1CCCCC1,train,29,0,1,346015 +pos,POS-C008056,CCN(CC)CC(=O)N1N=C(c2ccc(OC)cc2)CC1c1cccc(OC)c1OC,train,8,0,1,549735 +pos,POS-C008058,CCN(CC)CC(=O)NCC1CC(Nc2ncnc3cc(C)[nH]c23)C1,train,5,0,1,237089 +pos,POS-C008059,CCN(CC)CC(=O)Nc1c(C)cccc1C,train,29,0,1,77772 +pos,POS-C008060,CCN(CC)CC(=O)Nc1c(C)cccc1C(=O)OC,train,5,0,1,110310 +pos,POS-C008062,CCN(CC)CC(=O)Nc1sc2c(c1C(=O)OC)CCC2,train,8,0,1,110497 +pos,POS-C008063,CCN(CC)CC(=O)Nc1scc2c1c(=O)oc1ccccc12,train,13,0,2,467982 +pos,POS-C008065,CCN(CC)CC(O)Cn1c2ccccc2c2ccccc21,train,8,0,1,480647 +pos,POS-C008066,CCN(CC)CC(O)c1cc2cc(Br)ccc2s1,train,13,0,2,70700 +pos,POS-C008067,CCN(CC)CC1CCCCN1CC(=O)N1c2ccccc2C(=O)Nc2cccnc21,train,8,0,1,371117 +pos,POS-C008068,CCN(CC)CC1CCN(C(=O)Nc2ccn(C)c(=O)c2)C1,train,5,0,1,465129 +pos,POS-C008069,CCN(CC)CC1CCN(C(=O)[C@H]2C[C@@H]2c2cccc(O)c2)CC1,train,8,0,1,300796 +pos,POS-C008072,CCN(CC)CCCC(C)Nc1c(C#N)c(SC)nc2ccc(F)cc12,train,8,0,1,297742 +pos,POS-C008073,CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12,train,23,0,1,234416 +pos,POS-C008074,CCN(CC)CCCC(C)Nc1nc(C)cc(Nc2ccc3nc(C)cc(N)c3c2)n1,train,4,0,1,372429 +pos,POS-C008076,CCN(CC)CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N[C@@H](CO)C(=O)OC,train,6,0,1,421923 +pos,POS-C008077,CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)C1c1ccncc1,train,5,0,1,343453 +pos,POS-C008078,CCN(CC)CCCNC(=O)C1CCCN(c2nnc(C)c3c(C)n(-c4ccc(Cl)cc4)nc23)C1,train,5,0,1,389267 +pos,POS-C008079,CCN(CC)CCCNC(=O)c1cc(-c2ccccc2)on1,train,8,0,1,470385 +pos,POS-C008081,CCN(CC)CCCNCc1ccc2c(c1)n(C)c(=O)n2C,train,13,0,2,197084 +pos,POS-C008082,CCN(CC)CCCNc1cc2nc3n(c(=O)c2cc1F)CC/C3=C\c1ccc(C(C)C)cc1,train,5,0,1,400035 +pos,POS-C008084,CCN(CC)CCC[C@@H](C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12,train,5,0,1,359178 +pos,POS-C008085,CCN(CC)CCC[C@H](C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12,train,5,0,1,359183 +pos,POS-C008087,CCN(CC)CCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1c(SCc2ccc(F)cc2)nc(=O)c2c1CCC2,train,8,0,1,415878 +pos,POS-C008089,CCN(CC)CCNC(=O)CC1CSc2ccccc2NC1=O,train,9,0,1,471169 +pos,POS-C008091,CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(-c4csc(-c5ccccc5)n4)cc32)c1C,train,8,0,1,408895 +pos,POS-C008092,CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C,train,16,0,1,341954 +pos,POS-C008093,CCN(CC)CCNC(=O)c1cc(Br)c(N)cc1OC,train,8,0,1,77673 +pos,POS-C008095,CCN(CC)CCNC(=O)c1cc(N2CCCC2)n2nccc2n1,train,8,0,1,196130 +pos,POS-C008096,CCN(CC)CCNC(=O)c1cc(S(C)(=O)=O)ccc1OC,train,5,0,1,113637 +pos,POS-C008097,CCN(CC)CCNC(=O)c1ccc(Br)cn1,train,8,0,1,31125 +pos,POS-C008099,CCN(CC)CCNC(=O)c1ccc(F)cn1,train,8,0,1,31244 +pos,POS-C008100,CCN(CC)CCNC(=O)c1ccc(N)cc1,train,24,0,1,51835 +pos,POS-C008101,CCN(CC)CCNC(=O)c1ccc(N2CCN(C)CC2)nc1,train,8,0,1,197564 +pos,POS-C008102,CCN(CC)CCNC(=O)c1ccc(NC(C)=O)cc1,train,13,0,1,112343 +pos,POS-C008104,CCN(CC)CCNC(=S)Nc1ccc2nc(N3CCN(CC)CC3)cc(C)c2c1,train,5,0,1,361079 +pos,POS-C008106,CCN(CC)CCNc1ccc(C)c2sc3ccccc3c(=O)c12,train,8,0,1,292896 +pos,POS-C008107,CCN(CC)CCNc1ccc(CO)c2sc3ccccc3c(=O)c12,train,8,0,1,483754 +pos,POS-C008108,CCN(CC)CCNc1nc2c(C)ccc(C)c2s1,train,8,0,1,515035 +pos,POS-C008109,CCN(CC)CCOC(=O)C(Cc1cccc2ccccc12)CC1CCCO1,train,13,0,1,371923 +pos,POS-C008111,CCN(CC)CCOC(=O)C(c1ccccc1)C1CCCCC1,train,16,0,1,301732 +pos,POS-C008113,CCN(CC)CCOC(=O)C1(C2CCCCC2)CCCCC1,train,16,0,1,273289 +pos,POS-C008115,CCN(CC)CCOC(=O)C1c2ccccc2Oc2ccccc21,train,8,0,1,291210 +pos,POS-C008118,CCN(CC)CCOCCOC(=O)C(CC)(CC)c1ccccc1,train,16,0,1,541052 +pos,POS-C008119,CCN(CC)CCOCCOC(=O)C1(c2ccccc2)CCCC1,train,24,0,1,301764 +pos,POS-C008121,CCN(CC)CCOc1ccc(/C(=C(/Cl)c2ccccc2)c2ccccc2)cc1,train,33,0,1,495812 +pos,POS-C008122,CCN(CC)CCOc1ccc(Cl)c2cccnc12,train,8,0,1,101932 +pos,POS-C008125,CCN(CC)CCOc1ccc2c(c1)C(=O)c1cc(OCCN(CC)CC)ccc1-2,train,13,0,1,381686 +pos,POS-C008126,CCN(CC)CCOc1nc(SC)nc2sc(C)c(C)c12,train,16,0,2,112768 +pos,POS-C008127,CCN(CC)CCS(=O)(=O)[C@@H]1CCN2C(=O)c3coc(n3)CC(=O)C[C@H](O)/C=C(C)/C=C/CNC(=O)/C=C/[C@@H](C)[C@@H](C(C)C)OC(=O)[C@@H]12,train,5,0,1,414487 +pos,POS-C008130,CCN(CC)CCn1c(Cc2ccccc2)nc2ccccc21,train,8,0,1,540077 +pos,POS-C008131,CCN(CC)CCn1c2ccccc2n2c(C(C)=O)c(-c3ccc(OC)cc3)nc12,train,8,0,1,368874 +pos,POS-C008132,CCN(CC)CCn1ncc(N2CCN(C)CC2)c(Cl)c1=O,train,13,0,1,114637 +pos,POS-C008133,CCN(CC)CCn1ncc(NCc2ccccc2)c(Cl)c1=O,train,8,0,1,189455 +pos,POS-C008134,CCN(CC)C[C@]12COC[C@H]1CN(C(=O)c1nnn3ccccc13)C2,train,7,0,1,233764 +pos,POS-C008135,CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O,train,23,0,1,286040 +pos,POS-C008136,CCN(CC)Cc1ccc(C(=O)N(CCc2ccccc2OC)[C@@H]2CCNC2)cc1,train,5,0,1,382145 +pos,POS-C008138,CCN(CC)Cc1ccc(C(=O)O)s1,train,16,0,1,5117 +pos,POS-C008139,CCN(CC)Cc1ccc(OC)c(-c2cc3c(-c4ccc(C(=O)O)c(C(C)C)c4)ccnc3[nH]2)c1,train,5,0,1,403054 +pos,POS-C008141,CCN(CC)Cc1nnc2sc(-c3c[nH]c4ccccc34)nn12,train,8,0,1,462824 +pos,POS-C008143,CCN(CC)Cc1nnc2sc(CCc3ccccc3)nn12,train,8,0,1,146974 +pos,POS-C008144,CCN(CC)Cc1nnc2sc(Cc3ccc(Cl)cc3)nn12,train,8,0,1,98571 +pos,POS-C008145,CCN(CC)S(=O)(=O)N1CCC(C(=O)Nc2cccc(CCc3nc4ccc(C)cc4[nH]3)c2)CC1,train,4,0,1,389196 +pos,POS-C008146,CCN(CC)S(=O)(=O)NC(c1ccc(Cl)cc1)c1nccn1C,train,8,0,1,107794 +pos,POS-C008147,CCN(CC)S(=O)(=O)c1cc(-c2nc(C(C)C)cs2)sc1C,train,8,0,1,460207 +pos,POS-C008148,CCN(CC)S(=O)(=O)c1cc(C(=O)NC(C)C(=O)Nc2ccccc2)ccc1F,train,5,0,1,292067 +pos,POS-C008149,CCN(CC)S(=O)(=O)c1ccc(-n2cnc(C(=O)Nc3cc(C(C)(C)C)ccc3O)c2)cc1,train,5,0,1,370393 +pos,POS-C008150,CCN(CC)S(=O)(=O)c1ccc(C(=O)N2CCCN(C3CCSCC3)CC2)cc1,train,8,0,1,327068 +pos,POS-C008151,CCN(CC)S(=O)(=O)c1ccc(C(=O)N2CCN=C2SCc2cccc(F)c2)cc1,train,8,0,1,317272 +pos,POS-C008152,CCN(CC)S(=O)(=O)c1ccc(C(=O)NC2CC(=O)N(c3ccc(Cl)cc3)C2)cc1,train,5,0,1,316900 +pos,POS-C008153,CCN(CC)S(=O)(=O)c1ccc(C(=O)NC2CCCCC2)cc1,train,8,0,1,471500 +pos,POS-C008156,CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2ccc3c(c2)OCO3)cc1,train,8,0,1,218084 +pos,POS-C008158,CCN(CC)S(=O)(=O)c1ccc(OC)c(C)c1,train,5,0,1,32396 +pos,POS-C008159,CCN(CC)S(=O)(=O)c1ccc(OC)c(N2CCN(C(=O)c3ccc(F)cc3C(F)(F)F)CC2)c1,train,5,0,1,356680 +pos,POS-C008160,CCN(CC)S(=O)(=O)c1ccc(OC)c(NS(=O)(=O)c2cc(OC)ccc2OC)c1,train,5,0,1,268607 +pos,POS-C008161,CCN(CC)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)c1ccc2c(c1)CCO2,train,8,0,1,317852 +pos,POS-C008163,CCN(CC)S(=O)(=O)c1cnccc1N1CCN(C(C)C)CC1,train,13,0,2,521410 +pos,POS-C008164,CCN(CC)c1cc(-c2ccccc2)c(C#N)c2nc3ccccc3n12,train,5,0,1,331799 +pos,POS-C008166,CCN(CC)c1cc(C)nc2ncnn12,train,16,0,1,5042 +pos,POS-C008168,CCN(CC)c1cc(Cl)nc(Nc2cc(Cl)nc(N)n2)n1,train,8,0,1,505790 +pos,POS-C008169,CCN(CC)c1cc2oc(=O)c(-c3nc4ccccc4o3)cc2cc1C,train,4,0,1,308539 +pos,POS-C008171,CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)COc4ccccc4)cc3n2)cc1,train,5,0,1,378365 +pos,POS-C008172,CCN(CC)c1ccc(/C=N/NC(=O)Cn2nc(C)cc2C)cc1,train,8,0,1,233626 +pos,POS-C008173,CCN(CC)c1ccc(/C=N/NC(=O)c2c(Cl)c(C)nn2C)cc1,train,8,0,1,185975 +pos,POS-C008175,CCN(CC)c1ccc(/C=N/NC(=O)c2ccncc2)c(O)c1,train,5,0,1,181015 +pos,POS-C008176,CCN(CC)c1ccc(/C=N/NC(=O)c2nonc2N)c(OCc2ccc(Cl)cc2Cl)c1,train,5,0,1,312171 +pos,POS-C008177,CCN(CC)c1ccc(/C=N/NC(=S)NCc2ccccc2)cc1,train,8,0,1,265914 +pos,POS-C008180,CCN(CC)c1ccc(C(=O)N2CCC(c3cc(N)on3)CC2)cc1,train,8,0,1,269168 +pos,POS-C008181,CCN(CC)c1ccc(C(=O)N2CCN3CCOCC3C2)cc1,train,5,0,1,235759 +pos,POS-C008183,CCN(CC)c1ccc(C=Nc2c(C)cc(C)cc2C)c(O)c1,train,12,0,2,484456 +pos,POS-C008185,CCN(CC)c1ccc(CN(C(=O)c2cc(OC)c(OC)c(OC)c2)c2ccccn2)cc1,train,8,0,1,387923 +pos,POS-C008187,CCN(CC)c1ccc(N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)nn1,train,7,0,1,342423 +pos,POS-C008189,CCN(CC)c1ccc(NC(=O)CN2C(=O)C(C)(C)c3ccccc32)c(C)c1,train,8,0,1,358649 +pos,POS-C008190,CCN(CC)c1ccc2c(C(F)(F)F)cc(=O)oc2c1,train,8,0,1,61170 +pos,POS-C008191,CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21c2ccccc2C(=O)N1c1ccccc1B(O)O,train,6,0,1,413799 +pos,POS-C008192,CCN(CC)c1ccc2cc(-c3nc4cc(C)ccc4o3)c(=O)oc2c1,train,4,0,1,308534 +pos,POS-C008193,CCN(CC)c1ccc2cc(-c3nc4ccccc4n3C)c(=O)oc2c1,train,13,0,2,311011 +pos,POS-C008194,CCN(CC)c1ccc2cc(-c3nc4ccccc4s3)c(=O)oc2c1,train,6,0,1,277833 +pos,POS-C008195,CCN(CC)c1ccc2cc(C(=O)N3CCN(C(=O)C4=Cc5c(Br)cccc5S4(=O)=O)CC3)c(=O)oc2c1,train,4,0,1,391569 +pos,POS-C008196,CCN(CC)c1ccc2nc3c4ccccc4c(=O)cc-3oc2c1,train,5,0,1,481824 +pos,POS-C008197,CCN(CC)c1nc(-c2ccc(Cl)cc2)nnc1-c1ccccc1,train,6,0,1,248344 +pos,POS-C008198,CCN(CC)c1nc(C(=O)N2CCN(CC(C)C)CC2)nc2nc(C)cc(C)c12,train,8,0,1,346799 +pos,POS-C008199,CCN(CC)c1nc(C(=O)NCC2CC2)nc2nc(C)cc(C)c12,train,8,0,1,233650 +pos,POS-C008200,CCN(CC)c1nc(C)cc(OP(=S)(OC)OC)n1,train,8,0,1,19115 +pos,POS-C008201,CCN(CC)c1nc(Nc2ccc(Cl)cc2)nc(N(CC)CC)n1,train,12,0,2,194061 +pos,POS-C008202,CCN(CC)c1nc(Nc2ccccc2)c2cnn(C)c2n1,train,8,0,1,144290 +pos,POS-C008203,CCN(CC)c1nc(SC)nc(Cl)c1Cc1ccc(OC)cc1,train,8,0,1,185946 +pos,POS-C008204,CCN(CC)c1nc2c(S(=O)(=O)c3ccc(Cl)cc3)nnn2c2cc(OC)c(OC)cc12,train,5,0,1,312453 +pos,POS-C008205,CCN(CC)c1nc2cc(C(=O)NCC3CC3)ccc2c(=O)n1Cc1ccccc1,train,8,0,1,368882 +pos,POS-C008206,CCN(CC)c1nc2cc(C(=O)NCc3ccc(C)o3)ccc2c(=O)n1-c1ccccc1,train,8,0,1,377355 +pos,POS-C008207,CCN(CC)c1nc2ccsc2c(=O)n1CCC(=O)N1CCN(c2ccccn2)CC1,train,5,0,1,343657 +pos,POS-C008208,CCN(CC)c1nc2sc(C(=O)N3CCC(O)(c4ccc(F)cc4)C3)cc2s1,train,8,0,1,286521 +pos,POS-C008209,CCN(CC)c1ncc(C#N)c(NC(=O)CSc2nc3ccccc3s2)n1,train,5,0,1,212077 +pos,POS-C008210,CCN(CC)c1ncc2c(c1C#N)N(Cc1ccccc1)CC2,train,14,0,2,534865 +pos,POS-C008212,CCN(CC)c1ncnc2c(-c3ccccc3)cn(CC(=O)NCCc3ccc(OC)c(OC)c3)c12,train,4,0,1,399629 +pos,POS-C008213,CCN(CC1CCCO1)C(=O)Nc1cc(C)nn1C,train,8,0,1,53033 +pos,POS-C008214,CCN(CC1CCCO1)C(=O)Nc1ccncc1C,train,8,0,1,76740 +pos,POS-C008215,CCN(CC1CCCO1)C(=O)c1cnc(-c2ccccc2)nc1,train,8,0,1,530468 +pos,POS-C008218,CCN(CCC(=O)O)S(=O)(=O)c1cn(C)cn1,train,5,0,1,442725 +pos,POS-C008219,CCN(CCCC(=O)O)Cc1ccc(Cl)s1,train,5,0,1,17153 +pos,POS-C008221,CCN(CCCCO)C(C)Cc1ccc(OC)cc1,train,8,0,1,154752 +pos,POS-C008224,CCN(CCCS(=O)(=O)O)c1cccc(C)c1,train,5,0,1,32414 +pos,POS-C008225,CCN(CCCS(=O)(=O)O)c1cccc(OC)c1,train,5,0,1,32446 +pos,POS-C008228,CCN(CCN(C)C)C(=O)CNCc1cc(C(N)=O)ccn1,train,8,0,1,114491 +pos,POS-C008229,CCN(CCN(C)C)c1nc(-c2ccc(OC)cc2)nc2ccccc12,train,8,0,1,543156 +pos,POS-C008230,CCN(CCNC(=O)c1cc2c(=O)n(CC)c3ccccc3n2n1)c1ccccc1,train,6,0,1,355138 +pos,POS-C008231,CCN(CCNC(=O)c1ccc(-c2ccccc2)[nH]c1=O)C1CC1,train,7,0,1,480292 +pos,POS-C008232,CCN(CCNC(=O)c1ccn[nH]1)C(=O)c1cc(C)cc2cn[nH]c12,train,5,0,1,181626 +pos,POS-C008233,CCN(CCNC(=O)c1nc(N2CCSCC2)c2cnn(C)c2n1)c1ccccc1,train,8,0,1,488500 +pos,POS-C008234,CCN(CCO)CCCC(C)Nc1ccnc2cc(Cl)ccc12,train,21,0,1,234448 +pos,POS-C008236,CCN(CCO)Cc1csc2c(Br)cccc12,train,5,0,1,44824 +pos,POS-C008237,CCN(CCO)c1cc(C(C)(C)C)nc(C(=O)O)n1,train,7,0,1,52024 +pos,POS-C008238,CCN(CCO)c1nc(N2CCOCC2)c2cnn(C)c2n1,train,8,0,1,455492 +pos,POS-C008239,CCN(CCO)c1ncnc2c(-c3ccccc3)nsc12,train,5,0,1,457777 +pos,POS-C008242,CCN(C[C@@H](C)O)C(=O)c1ccc2sccc2c1,train,8,0,1,510432 +pos,POS-C008244,CCN(Cc1cc(-c2cnn(C)c2C)no1)[C@@H](C)CO,train,8,0,1,78056 +pos,POS-C008245,CCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)ccc1OC)C(=O)NCc1ccccc1,train,8,0,1,391955 +pos,POS-C008246,CCN(Cc1cc(Nc2nc(C)cn3c(-c4cn[nH]c4)cnc23)sn1)C(C)(C)CO,train,8,0,1,297224 +pos,POS-C008247,CCN(Cc1ccc(Cl)c(Cl)c1)C(=O)c1ccnc(OC)n1,train,5,0,1,89105 +pos,POS-C008248,CCN(Cc1ccc(Cl)nc1)/C(=C/[N+](=O)[O-])NC,train,5,0,1,16200 +pos,POS-C008249,CCN(Cc1ccc(OC)c(OC)c1)C(=O)c1ccc2c(c1)CCCC(=O)N2,train,8,0,1,545749 +pos,POS-C008250,CCN(Cc1ccc2c(c1)OCCO2)C(=O)c1cnc2nc[nH]c2c1,train,5,0,1,529274 +pos,POS-C008252,CCN(Cc1ccccc1)C(=O)Cc1csc2nc(-c3ccc(OC)c(OC)c3)cn12,train,5,0,1,493856 +pos,POS-C008253,CCN(Cc1ccccc1)C(=O)Cn1c(=O)n(C)c2cnc(-c3ccccc3)nc21,train,23,0,1,352657 +pos,POS-C008256,CCN(Cc1ccccc1)S(=O)(=O)c1c(C)c(-c2nnc(C3CCC3)o2)n(C)c1C,train,8,0,1,343458 +pos,POS-C008257,CCN(Cc1ccccc1)c1ccc(-c2noc(CN3CCCC(C)C3)n2)cn1,train,5,0,1,358958 +pos,POS-C008258,CCN(Cc1ccccc1)c1ncnc2sc3c(c12)CCCC3,train,8,0,1,256801 +pos,POS-C008259,CCN(Cc1ccccc1C(F)(F)F)C(=O)C1CCN(S(=O)(=O)c2ccc3[nH]ncc3c2)CC1,train,5,0,1,354524 +pos,POS-C008260,CCN(Cc1cccnc1)C(=O)CN(c1ccc(OC)nc1)S(=O)(=O)c1ccccc1C,train,8,0,1,356275 +pos,POS-C008261,CCN(Cc1ccncc1)C(=O)C(CO)c1ccccc1,train,13,0,1,179701 +pos,POS-C008262,CCN(Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1)C(=O)NCCN1CCc2sccc2C1,train,5,0,1,359015 +pos,POS-C008263,CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)C1CCC(F)(F)CC1,train,8,0,1,474591 +pos,POS-C008264,CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1,train,18,0,1,555104 +pos,POS-C008267,CCN(c1cc(C#CCN2CCOCC2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCC(N(C)CCOC)CC1,train,20,0,1,415470 +pos,POS-C008268,CCN(c1ccc(NC(=O)c2cnc(C(=O)OC)cn2)cc1)C(C)C,train,8,0,1,225718 +pos,POS-C008269,CCN(c1ccccc1)S(=O)(=O)c1cc(-c2[nH]ncc2C(=O)N(C)C)oc1C,train,5,0,1,260533 +pos,POS-C008270,CCN(c1ccccc1)c1cc(=NC)n(C)c(C)n1,train,7,0,1,106288 +pos,POS-C008271,CCN(c1cccnc1C)S(=O)(=O)c1ccnn1C,train,8,0,1,29729 +pos,POS-C008273,CCN(c1nc(C)cc(OC)n1)S(=O)(=O)c1ccc(C)cc1,train,8,0,1,459351 +pos,POS-C008274,CCN(c1nc(N)c(C(=O)N=C(N)N)nc1Cl)C(C)C,train,13,0,1,448428 +pos,POS-C008275,CCN1/C(=C/C(C)=O)Sc2ccc(OC)cc21,train,16,0,1,44053 +pos,POS-C008276,CCN1/C(=C/C=C/c2oc3ccccc3[n+]2CCCCCC(=O)[O-])Oc2ccccc21,train,6,0,1,377187 +pos,POS-C008277,CCN1/C(=C\C=C\C2=[N+](CCCCCC(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)[O-])ccc21,train,5,0,1,409157 +pos,POS-C008278,CCN1C(=CC=CC=CC=CC2=[N+](CCCCCC(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)[O-])ccc21,train,5,0,1,415136 +pos,POS-C008279,CCN1C(=O)C(CC(=O)NC2CCCCCC2)Sc2ncccc21,train,8,0,1,233130 +pos,POS-C008280,CCN1C(=O)C(CC(=O)Nc2cccc(C)c2)SC1=Nc1cccc(C(F)(F)F)c1,train,8,0,1,308013 +pos,POS-C008281,CCN1C(=O)C(O)(CC(=O)c2c(C)n[nH]c2C)c2ccccc21,train,10,0,2,175531 +pos,POS-C008283,CCN1C(=O)C2CN(Cc3nc(C(C)(C)C)co3)CCN2C1=O,train,8,0,1,464699 +pos,POS-C008284,CCN1C(=O)C2CN(Cc3nc(C(C)C)ns3)CCN2C1=O,train,8,0,1,77184 +pos,POS-C008285,CCN1C(=O)CCC(C(=O)O)C1c1ccncc1,train,8,0,1,45512 +pos,POS-C008287,CCN1C(=O)CCC1CC(=O)O,train,8,0,1,501828 +pos,POS-C008288,CCN1C(=O)CC[C@H](C(=O)O)[C@H]1c1ccnn1C,train,8,0,1,30435 +pos,POS-C008289,CCN1C(=O)CC[C@H](C(=O)O)[C@H]1c1nccn1C,train,8,0,1,30464 +pos,POS-C008292,CCN1C(=O)CCc2cc(NS(=O)(=O)CCOC(C)C)ccc21,train,5,0,1,464519 +pos,POS-C008293,CCN1C(=O)CCc2cc(NS(=O)(=O)Cc3cccc(Cl)c3)ccc21,train,5,0,1,473474 +pos,POS-C008296,CCN1C(=O)CO[C@H](C(=O)O)[C@H]1c1ccnn1C,train,8,0,1,16561 +pos,POS-C008297,CCN1C(=O)COc2cc(-c3noc(C(=O)N4CCN(C)CC4)n3)ccc21,train,5,0,1,475094 +pos,POS-C008298,CCN1C(=O)COc2ccc(-c3csc(NC(=O)CCc4ccc(C)cc4)n3)cc21,train,5,0,1,352357 +pos,POS-C008300,CCN1C(=O)C[C@H](C(=O)N2CCOC(C)(C)C2)[C@H]1c1nccn1C,train,8,0,1,195921 +pos,POS-C008302,CCN1C(=O)C[C@H](C(=O)O)[C@H]1c1cnn(C)c1C,train,8,0,1,30456 +pos,POS-C008305,CCN1C(=O)Cc2cc(C(=O)NCc3cccs3)ccc21,train,5,0,1,126981 +pos,POS-C008306,CCN1C(=O)Cc2cc(NC(=O)Cc3cccs3)ccc21,train,5,0,1,126986 +pos,POS-C008307,CCN1C(=O)Cc2cc(NC(=O)NCCCc3ccccc3)ccc21,train,8,0,1,289623 +pos,POS-C008308,CCN1C(=O)Cc2cc(NC(=O)Nc3ccc(F)cc3)ccc21,train,5,0,1,164154 +pos,POS-C008311,CCN1C(=O)N(c2c(F)c(OC)cc(OC)c2F)Cc2cnc3[nH]c(CN4CCOCC4)cc3c21,train,13,0,1,367855 +pos,POS-C008312,CCN1C(=O)NC(c2ccc(Cl)cc2)C(C(=O)OCCOc2ccccc2)=C1C,train,5,0,1,335324 +pos,POS-C008313,CCN1C(=O)c2cc(NC(=O)NCc3ccc(OC)c(OC)c3)ccc2Oc2ccccc21,train,5,0,1,550351 +pos,POS-C008316,CCN1C(=O)c2cccc3c(S(=O)(=O)Nc4ncn[nH]4)ccc1c23,train,8,0,1,86248 +pos,POS-C008317,CCN1C(=O)c2ccccc2Oc2ccc(C(=O)NC(C)Cc3ccco3)cc21,train,8,0,1,351074 +pos,POS-C008318,CCN1C(=O)c2ccccc2Oc2ccc(C(=O)NCC(C)c3ccccc3)cc21,train,5,0,1,375648 +pos,POS-C008319,CCN1C(=O)c2ccccc2Oc2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc21,train,5,0,1,362400 +pos,POS-C008320,CCN1C(=O)c2cccnc2Sc2cc(C(=O)NCc3cccc(F)c3)ccc21,train,8,0,1,544574 +pos,POS-C008322,CCN1C(=O)c2cccnc2Sc2cc(CNC(=O)COc3cccc(C)c3)ccc21,train,8,0,1,364721 +pos,POS-C008324,CCN1C(=O)c2cccnc2Sc2cc(CNC(=O)c3cccc4[nH]ccc34)ccc21,train,8,0,1,362508 +pos,POS-C008325,CCN1C(=O)c2cccnc2Sc2cc(NC(=O)C3CCCCC3)ccc21,train,8,0,1,315680 +pos,POS-C008327,CCN1C(C)(C)CC(Oc2ccc(C(=O)Nc3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3)nc2)CC1(C)C,train,8,0,1,409602 +pos,POS-C008328,CCN1CC(C(=O)N2CCc3cnc(N)nc3C2)CCC1=O,train,5,0,1,109050 +pos,POS-C008329,CCN1CC(C(=O)NCc2nc3ccccc3n2C)CC1=O,train,8,0,1,519296 +pos,POS-C008331,CCN1CC(CCN2CCOCC2)C(c2ccccc2)(c2ccccc2)C1=O,train,16,0,1,370124 +pos,POS-C008332,CCN1CC(c2nc(-c3sc4ccccc4c3Cl)no2)CC1=O,train,5,0,1,119943 +pos,POS-C008333,CCN1CC2(CCN(CCc3cc(F)ccc3F)CC2)O[C@H](C)C1=O,train,5,0,1,268164 +pos,POS-C008335,CCN1CC2(COC)C(O)CC(OC)C34C5CC6(O)C(OC)CC(OC(C)=O)(C5C6OC(=O)c5ccc(OC)cc5)C(C(OC)C23)C14,train,4,0,1,415425 +pos,POS-C008336,CCN1CC2(COC)CCC(O)C34C5CC6C(O)C5C(O)(C(O)C6OC)C(C(OC)C23)C14,train,6,0,1,372748 +pos,POS-C008337,CCN1CC2(COC)CCC(O)C34C5CC6C(OC)CC(O)(C5C6O)C(C(OC)C23)C14,train,10,0,1,550016 +pos,POS-C008338,CCN1CC2(COC)CCC(OC)C34C5CC6C(OC)CC(O)(C(CC23)C14)C5C6O,train,6,0,1,372738 +pos,POS-C008339,CCN1CCC(C(=O)O)(c2ccccc2)CC1,train,8,0,1,74543 +pos,POS-C008340,CCN1CCC(CNC(=O)c2nc(-c3ccccc3)ns2)CC1,train,8,0,1,470032 +pos,POS-C008341,CCN1CCC(CNc2ncnc3ccccc23)CC1,train,8,0,1,520616 +pos,POS-C008342,CCN1CCC(N2CCC(C(=O)O)CC2)CC1,train,8,0,1,53520 +pos,POS-C008343,CCN1CCC(NC(=O)Nc2ccnn2-c2ccccc2C)CC1,train,5,0,1,233551 +pos,POS-C008345,CCN1CCC(Oc2c(C#N)ncc3[nH]c4ncccc4c23)CC1,train,5,0,1,214606 +pos,POS-C008346,CCN1CCC(n2cc(CNc3cc(Cl)c4ncc(C#N)c(Nc5ccc(F)c(Cl)c5)c4c3)nn2)CC1,train,5,0,1,384433 +pos,POS-C008347,CCN1CCC2(CC1)NC(=O)N(CC(=O)Nc1ccc(OC(F)(F)F)cc1)C2=O,train,8,0,1,220500 +pos,POS-C008348,CCN1CCC2(CC1)OCCN2C(=O)c1ccc(OC)c(Cl)c1,train,16,0,2,189361 +pos,POS-C008349,CCN1CCC2(CC1)OCCN2C(=O)c1oc2ccccc2c1C,train,8,0,1,264232 +pos,POS-C008350,CCN1CCC2CCC(C1)N2C(=O)Nc1ccc(N2CCOCC2)cn1,train,5,0,1,272103 +pos,POS-C008352,CCN1CCCC(N2CC(NC(=O)Cc3cc(C)nn3C)C2)C1=O,train,8,0,1,471672 +pos,POS-C008353,CCN1CCCC(NC(=O)Nc2ccc(C(=O)N(C)C)cn2)C1=O,train,8,0,1,151662 +pos,POS-C008354,CCN1CCCC(NC(=O)c2cn(CCc3ccccc3)nn2)C1,train,8,0,1,233585 +pos,POS-C008355,CCN1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1,train,32,0,1,542926 +pos,POS-C008356,CCN1CCCC1CNC(=O)C(=O)NCc1ccccc1,train,8,0,1,150412 +pos,POS-C008357,CCN1CCCC1CNC(=O)C1CCN(Cc2nc(-c3ccc(OC)c(OC)c3)no2)CC1,train,8,0,1,372393 +pos,POS-C008359,CCN1CCCC1CNC(=O)Cc1c(Cl)cccc1Cl,train,5,0,1,105131 +pos,POS-C008360,CCN1CCCC1CNC(=O)c1cc(-c2ccccc2F)on1,train,8,0,1,179308 +pos,POS-C008361,CCN1CCCC1CNC(=O)c1cc(Br)ccc1Cl,train,8,0,1,70593 +pos,POS-C008364,CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)ccc1OC,train,6,0,1,195708 +pos,POS-C008365,CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC,train,16,0,1,112651 +pos,POS-C008366,CCN1CCCC1CNC(=O)c1nc(CCS(=O)(=O)c2ccc(OC)cc2)no1,train,8,0,1,536218 +pos,POS-C008367,CCN1CCCC1CNCc1ccc(-c2cc(Cl)ccc2Cl)o1,train,7,0,1,223278 +pos,POS-C008368,CCN1CCCC1CNCc1ccc(OC)c(OC)c1OC,train,8,0,1,197017 +pos,POS-C008371,CCN1CCCC1CNS(=O)(=O)c1ccc(Br)cc1,train,8,0,1,49758 +pos,POS-C008373,CCN1CCCC1CNc1nnc(Cc2ccccc2F)o1,train,8,0,1,145182 +pos,POS-C008375,CCN1CCCN(C(=O)Nc2cnn(-c3ccccc3F)c2C)CC1,train,5,0,1,230482 +pos,POS-C008376,CCN1CCCN(C(=O)Nc2cnn(Cc3ccccc3)c2)CC1,train,8,0,1,233535 +pos,POS-C008379,CCN1CCCc2cc(C(=O)NCc3cccc(OC)c3)sc21,train,8,0,1,475276 +pos,POS-C008380,CCN1CCCn2cc(S(=O)(=O)N3CCN(c4ccc(Cl)cc4)CC3)cc2C1=O,train,8,0,1,294433 +pos,POS-C008381,CCN1CCCn2cc(S(=O)(=O)N3CCOCC3)cc2C1=O,train,7,0,1,455379 +pos,POS-C008382,CCN1CCCn2cc(S(=O)(=O)NC3CCN(Cc4ccccc4)CC3)cc2C1=O,train,8,0,1,345222 +pos,POS-C008383,CCN1CCCn2cc(S(=O)(=O)Nc3cccc(C)c3)cc2C1=O,train,8,0,1,183796 +pos,POS-C008384,CCN1CCN(C(=O)CC2CCN(C(=O)C3(c4cccnc4)CCCC3)CC2)CC1,train,13,0,1,372467 +pos,POS-C008385,CCN1CCN(C(=O)CC2CCN(C(=O)c3ocnc3C)CC2)CC1,train,8,0,1,236966 +pos,POS-C008387,CCN1CCN(C(=O)COc2ccc(Cl)cc2Cl)CC1,train,8,0,1,70759 +pos,POS-C008389,CCN1CCN(C(=O)Cc2ccc(Nc3ncc(F)c(Nc4ccc(C(=O)Nc5ccccc5Cl)cc4)n3)cc2)CC1,train,5,0,1,408690 +pos,POS-C008390,CCN1CCN(C(=O)Cc2cccc(N3CCCC3=O)c2)CC1,train,8,0,1,232938 +pos,POS-C008391,CCN1CCN(C(=O)Cn2cnc3ccccc3c2=O)CC1,train,5,0,1,519498 +pos,POS-C008398,CCN1CCN(C(=O)c2ccc(COc3cccc(Cl)c3)o2)CC1,train,8,0,1,220112 +pos,POS-C008399,CCN1CCN(C(=O)c2ccc(NC(=O)c3nc(C)nc4[nH]ccc34)cc2)CC1,train,8,0,1,318827 +pos,POS-C008400,CCN1CCN(C(=O)c2ccccc2C(=O)c2ccccc2)CC1,train,6,0,1,287098 +pos,POS-C008402,CCN1CCN(C(=O)c2nn(C)cc2Br)CC1,train,7,0,1,448346 +pos,POS-C008403,CCN1CCN(C(=S)c2ccc(Cl)c(Cl)c2)CC1,train,8,0,1,44859 +pos,POS-C008404,CCN1CCN(C(CNS(=O)(=O)c2ccc(Br)cc2)c2cccnc2)CC1,train,5,0,1,266460 +pos,POS-C008405,CCN1CCN(C(c2ccc(C(F)(F)F)cc2)c2ccc3cccnc3c2O)CC1,train,5,0,1,353261 +pos,POS-C008408,CCN1CCN(C2CCN(C(=O)CCc3ccccn3)C2)CC1,train,8,0,1,236922 +pos,POS-C008411,CCN1CCN(C2CCN(C(=O)NC(C)Cc3ccccc3F)CC2)C1=O,train,8,0,1,299930 +pos,POS-C008412,CCN1CCN(C2CCN(C(=O)Nc3ccc(C)c4cn[nH]c34)CC2)C1=O,train,5,0,1,269547 +pos,POS-C008414,CCN1CCN(CC#CCOC2CCN(c3cc(C(F)(F)F)ccn3)CC2)CC1,train,8,0,1,325018 +pos,POS-C008415,CCN1CCN(CC#CCOC2CCN(c3cncc(C)n3)CC2)CC1,train,8,0,1,485171 +pos,POS-C008417,CCN1CCN(CC#CCOC2CCN(c3nccn(C)c3=O)CC2)CC1,train,8,0,1,540985 +pos,POS-C008418,CCN1CCN(CC#CCOC2CCN(c3ncnc4c3CCCC4)CC2)CC1,train,5,0,1,360939 +pos,POS-C008420,CCN1CCN(CCCNC(=O)c2cc3sccc3n2C)CC1,train,8,0,1,196084 +pos,POS-C008425,CCN1CCN(Cc2ccc(C(=O)Nc3ccc(C)c(Oc4ccc5c(c4)CC(=O)N5)c3)cc2C(F)(F)F)CC1,train,6,0,1,405805 +pos,POS-C008429,CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(/C=C/c4cnc5[nH]ccc5c4OC)c3)cc2C(F)(F)F)CC1,train,8,0,1,498566 +pos,POS-C008431,CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(Oc4ccnc5[nH]ccc45)c3)cc2C(F)(F)F)CC1,train,26,0,1,402465 +pos,POS-C008432,CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(Oc4ncnc5[nH]c(C)cc45)c3)cc2C(F)(F)F)CC1,train,5,0,1,553437 +pos,POS-C008433,CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(Oc4ncnc5cc(OC)c(OC)cc45)c3)cc2C(F)(F)F)CC1,train,5,0,1,410513 +pos,POS-C008434,CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1,train,23,0,1,394458 +pos,POS-C008435,CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(CO)n(C(C)C)c5c4)n3)nc2)CC1,train,5,0,1,394500 +pos,POS-C008436,CCN1CCN(Cc2cnc(Nc3cc(-c4cc(F)c5nc(C)n(C(C)C)c5c4)c(F)cn3)nc2)CC1,train,15,0,1,394463 +pos,POS-C008439,CCN1CCN(S(=O)(=O)c2cccc3cccnc23)CC1,train,8,0,1,103107 +pos,POS-C008441,CCN1CCN(c2c(Cl)cccc2NC(=O)c2ccco2)CC1,train,8,0,1,178475 +pos,POS-C008442,CCN1CCN(c2c(S(=O)(=O)c3ccc(C)cc3)cnc3ccc(F)cc23)CC1,train,8,0,1,337245 +pos,POS-C008443,CCN1CCN(c2cc(-c3ccc(F)cc3)c3c(n2)CCCCCC3)CC1,train,13,0,1,359188 +pos,POS-C008445,CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1,train,8,0,1,258399 +pos,POS-C008447,CCN1CCN(c2ccc(C(=O)O)cc2F)CC1,train,7,0,1,46734 +pos,POS-C008449,CCN1CCN(c2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cn2)C1=O,train,6,0,1,528664 +pos,POS-C008450,CCN1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1,train,10,0,1,387780 +pos,POS-C008451,CCN1CCN(c2nc(Nc3ccccc3)c3nccnc3n2)CC1,train,8,0,1,222476 +pos,POS-C008452,CCN1CCN(c2nc3cc(C(=O)OC)ccc3c(=O)n2-c2ccc(F)c(Cl)c2)CC1,train,5,0,1,333317 +pos,POS-C008453,CCN1CCN(c2nc3ccccc3nc2C(C#N)S(=O)(=O)c2cc(C)ccc2C)CC1,train,5,0,1,368271 +pos,POS-C008455,CCN1CCN(c2ncc(C(=O)N3CCN(c4ccccn4)CC3)c(C)n2)CC1,train,5,0,1,325593 +pos,POS-C008456,CCN1CCOC(CC(=O)Nc2ccc(C(C)C)cc2)C1=O,train,8,0,1,192557 +pos,POS-C008457,CCN1CCOC(CC(=O)Nc2ccc(C)c(Cl)c2)C1=O,train,5,0,1,101957 +pos,POS-C008458,CCN1CC[C@H]2OCCN(C(=O)Cc3ccc4cn[nH]c4c3)[C@H]2C1,train,8,0,1,476392 +pos,POS-C008460,CCN1CCc2c(cccc2NC(=O)c2cc(C)nc(C3CC3)n2)C1,train,5,0,1,539881 +pos,POS-C008461,CCN1CCc2c(cccc2NC(=O)c2ccc(F)c(C)n2)C1,train,8,0,1,530124 +pos,POS-C008462,CCN1CCc2c(cccc2NC(=O)c2ccc3nnc(C)n3n2)C1,train,16,0,2,474420 +pos,POS-C008464,CCN1CCc2c(sc(NC(=S)NC(=O)c3c(Br)cnn3C)c2C(N)=O)C1,train,5,0,1,136544 +pos,POS-C008465,CCN1CCc2nc(NC(=O)C3CCN(S(=O)(=O)c4ccc(Cl)s4)CC3)sc2C1,train,5,0,1,226861 +pos,POS-C008467,CCN1CCc2nc3ccccc3c(C(=O)O)c2C1,train,5,0,1,93337 +pos,POS-C008468,CCN1CCc2nc3sc(C(=O)c4ccc(F)cc4)c(N)c3cc2C1,train,8,0,1,478450 +pos,POS-C008470,CCN1C[C@@]2(COC)[C@H]3[C@@H](OC)[C@H]4[C@@H]1[C@]3([C@@H](OC)C[C@H]2OC(C)=O)[C@@H]1C[C@@]2(O)[C@H](OC(=O)c3ccccc3)[C@@H]1[C@]4(OC(C)=O)[C@@H](O)[C@@H]2OC,train,8,0,1,416197 +pos,POS-C008471,CCN1C[C@]2(C)CC[C@H](O)[C@@]34C5C[C@@H]6[C@@H](OC)C[C@@](O)(C5[C@H]6O)[C@@H](CC23)C14,train,6,0,1,347083 +pos,POS-C008472,CCN1C[C@]2(C)CC[C@H](OC)[C@@]34C1[C@]1(OCO[C@@]15C[C@H](OC)[C@H]1C[C@]3(O)[C@@H]5[C@H]1OC)[C@@H](OC(C)=O)[C@H]24,train,6,0,1,396785 +pos,POS-C008475,CCN1C[C@]2(COC)CC[C@H](O)[C@@]34C5C[C@@H]6[C@@H](OC)C[C@@](OC(C)=O)(C5[C@@H]6OC(C)=O)[C@H]([C@H](OC)C23)[C@@H]14,train,5,0,1,401201 +pos,POS-C008476,CCN1C[C@]2(COC)CC[C@H](OC)[C@]34C1[C@H]([C@H](OC)[C@H]23)[C@@]1(OC(C)=O)C[C@H](OC)[C@@]2(O)C[C@@H]4[C@@H]1[C@H]2OC(=O)c1ccc(OC)cc1,train,8,0,1,415417 +pos,POS-C008477,CCN1C[C@]2(COC)CC[C@H](OC)[C@]34C1[C@H]([C@H](OC)[C@H]23)[C@]1(OC(C)=O)[C@H]2[C@@H](OC(=O)c3ccccc3)[C@](O)(C[C@H]24)[C@@H](OC)[C@@H]1O,train,8,0,1,414445 +pos,POS-C008478,CCN1C[C@]2(COC)[C@H](O)C[C@H](OC)[C@@]34[C@@H]5C[C@]6(O)[C@@H](OC)C[C@@](OC(C)=O)([C@H]5[C@H]6OC(=O)c5ccccc5)[C@@H]([C@H](OC)[C@H]23)[C@@H]14,train,8,0,1,414437 +pos,POS-C008480,CCN1C[C@]2(COC)[C@H](O)C[C@H](OC)[C@]34C1[C@H]([C@H](OC)[C@H]23)[C@]1(O)[C@H]2[C@@H](O)[C@](O)(C[C@H]24)[C@@H](OC)[C@@H]1O,train,4,0,1,382887 +pos,POS-C008481,CCN1C[C@]2(COC)[C@H](O)C[C@H](OC)[C@]34C1[C@H]([C@H](OC)[C@H]23)[C@]1(O)[C@H]2[C@@H](OC(=O)c3ccccc3)[C@](O)(C[C@H]24)[C@@H](OC)[C@@H]1O,train,4,0,1,411665 +pos,POS-C008482,CCN1C[C@]2(COC)[C@H](OC(C)=O)C[C@H](OC)C34C1C([C@H](OC)[C@@H]32)[C@]1(OC(C)=O)[C@@H]2[C@H]4C[C@@](O)([C@@H]2OC(=O)c2ccccc2)[C@@H](OC)[C@@H]1O,train,6,0,1,416189 +pos,POS-C008483,CCN1C[C@]2(O)CC[C@H](OC)[C@@]34[C@@H]2C[C@@H]([C@@H]13)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@]1(O)[C@H]2OC,train,4,0,1,361172 +pos,POS-C008484,CCN1C[C@]2(OC(=O)c3ccccc3NC(C)=O)CC[C@H](OC)[C@]34C1[C@H](C[C@H]23)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@]1(O)[C@H]2OC,train,14,0,1,498655 +pos,POS-C008486,CCN1Cc2c(ccc(F)c2C#N)O[C@@H](C)CNC(=O)c2c(N)nn3ccc1nc23,train,5,0,1,281981 +pos,POS-C008488,CCN=C1SC(C(=O)Nc2ccc(Cl)cc2)CC(=O)N1CC,train,8,0,1,98360 +pos,POS-C008489,CCN=C1SC(C(=O)Nc2cccc(OCC)c2)CC(=O)N1CC,train,8,0,1,190495 +pos,POS-C008490,CCN=C1SC(C(=O)Nc2ccccc2OC)CC(=O)N1CC,train,16,0,1,145759 +pos,POS-C008494,CCNC(=O)C#Cc1ccc2c(C(=Nc3ccc(CN(C)C)cc3)c3ccccc3)c(O)[nH]c2c1,train,5,0,1,402232 +pos,POS-C008495,CCNC(=O)C(Cc1ccccc1)NC(=O)c1ccccc1,train,5,0,1,217020 +pos,POS-C008497,CCNC(=O)C1CC(C)CCC1C(C)C,train,9,0,1,508567 +pos,POS-C008499,CCNC(=O)C1Cc2ccccc2N1C(=O)NCc1ccccc1,train,5,0,1,256127 +pos,POS-C008500,CCNC(=O)C1Cc2ccccc2N1C(=O)Nc1cccs1,train,5,0,1,517362 +pos,POS-C008501,CCNC(=O)C1Cc2ccccc2N1C(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1,train,8,0,1,547648 +pos,POS-C008502,CCNC(=O)CC1CCCCN1C(=O)c1csc(=O)[nH]1,train,5,0,1,50336 +pos,POS-C008504,CCNC(=O)CCCC(=O)N1CCCC(c2nc3ccc(C)cc3[nH]2)C1,train,8,0,1,299224 +pos,POS-C008505,CCNC(=O)CCc1nc2ccccc2n(CC(=O)Nc2cc(OC)cc(OC)c2)c1=O,train,8,0,1,356369 +pos,POS-C008508,CCNC(=O)CN1CC=C(c2cnn(-c3ccc(C)cc3)c2)CC1,train,5,0,1,264863 +pos,POS-C008509,CCNC(=O)CN1CCCN(C(=O)c2cccn(C)c2=O)CC1,train,8,0,1,464720 +pos,POS-C008510,CCNC(=O)CN1CCCN(C(=O)c2ccnn2C)CC1,train,8,0,1,455617 +pos,POS-C008511,CCNC(=O)CN1CCN(S(=O)(=O)c2cc(C(=O)O)sc2C)CC1,train,8,0,1,77098 +pos,POS-C008512,CCNC(=O)CN1C[C@H](C(F)(F)F)[C@@H](S(=O)(=O)N(C)C)C1,train,8,0,1,19013 +pos,POS-C008514,CCNC(=O)CNc1nc(C)nc2scc(CC(C)C)c12,train,8,0,1,514841 +pos,POS-C008516,CCNC(=O)C[C@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc21,train,5,0,1,333473 +pos,POS-C008517,CCNC(=O)Cn1cc(-c2csc(-c3ccc(OCC)c(OC)c3)n2)nn1,train,5,0,1,222386 +pos,POS-C008519,CCNC(=O)N1C2CCC(C2)C1C(=O)O,train,8,0,1,5204 +pos,POS-C008520,CCNC(=O)N1CCC(Cc2n[nH]c(=O)n2-c2ccccc2F)CC1,train,13,0,1,186365 +pos,POS-C008521,CCNC(=O)N1CCC(NC(=O)c2cc(C(C)C)nn2C)C1,train,8,0,1,114475 +pos,POS-C008523,CCNC(=O)N1CCCC(c2cccc(C(=O)N3CCC(C(=O)OCC)CC3)c2)C1,train,5,0,1,360606 +pos,POS-C008524,CCNC(=O)N1CCCC(c2nc(N(C)C)no2)C1,train,8,0,1,33118 +pos,POS-C008525,CCNC(=O)N1CCCC(c2nnc(-c3ccccc3F)s2)C1,train,8,0,1,137556 +pos,POS-C008526,CCNC(=O)N1CCCC(c2nnc3n2CCC3)C1,train,8,0,1,52273 +pos,POS-C008528,CCNC(=O)N1CCCCC1c1nnc(C2CCOCC2)o1,train,5,0,1,460399 +pos,POS-C008529,CCNC(=O)N1CCN(C(=O)Cn2nnc3ccccc3c2=O)CC1,train,5,0,1,144398 +pos,POS-C008531,CCNC(=O)N1CCN(C(=O)c2cc(N3CCOCC3)ccn2)CC1,train,8,0,1,195017 +pos,POS-C008533,CCNC(=O)N1CCN(C(=O)c2ccn(C)c(=O)c2)CC1,train,5,0,1,75891 +pos,POS-C008534,CCNC(=O)N1CCN(C(=O)c2cncc(O)c2)CC1,train,5,0,1,49421 +pos,POS-C008535,CCNC(=O)N1CCN(C(=O)c2cnccc2Oc2ccccc2)CC1,train,8,0,1,260248 +pos,POS-C008536,CCNC(=O)N1CCN(C(=O)c2nsc3ccc(C)cc23)CC1,train,8,0,1,143366 +pos,POS-C008537,CCNC(=O)N1CCN(c2cc(OC)ccn2)CC1,train,8,0,1,51463 +pos,POS-C008538,CCNC(=O)N1CCN(c2ncc(Cl)cc2Cl)CC1,train,5,0,1,28843 +pos,POS-C008542,CCNC(=O)NC1CCCC(OC(=O)Nc2ccc(F)cc2)C1,train,5,0,1,148044 +pos,POS-C008543,CCNC(=O)NC1CCN(S(=O)(=O)c2cnn(C)c2)CC1,train,5,0,1,33181 +pos,POS-C008544,CCNC(=O)NCc1nn(CCN2CCCC2)c(=O)c2ccccc12,train,16,0,1,233821 +pos,POS-C008545,CCNC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2c(-c3ccccc3)nc(OC)c2C=O)cc1,train,16,0,1,402851 +pos,POS-C008547,CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CCN(C(=O)OC(C)(C)C)C3)cc1,train,16,0,2,389355 +pos,POS-C008548,CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CCN(C2COC2)C3)cc1,train,6,0,1,371368 +pos,POS-C008549,CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CCN(c2ncccn2)C3)cc1,train,6,0,1,380266 +pos,POS-C008552,CCNC(=O)Nc1nc2c([C@H]3CCCO3)c(F)c(-c3cnc(C(C)(C)O)nc3)cc2[nH]1,train,5,0,1,542753 +pos,POS-C008553,CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1,train,8,0,1,500374 +pos,POS-C008554,CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1,train,8,0,1,426265 +pos,POS-C008555,CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCc4ccc(CCC(=O)O)cc4)nc32)[C@H](O)[C@@H]1O,train,5,0,1,359101 +pos,POS-C008556,CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,train,5,0,1,29921 +pos,POS-C008558,CCNC(=O)c1[nH]nc(-c2cc(Cl)c(O)cc2O)c1-c1ccc(OC)cc1,train,5,0,1,478334 +pos,POS-C008559,CCNC(=O)c1cc(NC(=O)N2CCCC2c2cccc(C)c2)c(C)s1,train,8,0,1,295090 +pos,POS-C008560,CCNC(=O)c1cc2c(-c3cc(C(C)(C)O)ccc3Oc3c(C)cc(F)cc3C)cn(C)c(=O)c2[nH]1,train,8,0,1,398764 +pos,POS-C008561,CCNC(=O)c1cc2c(-c3cc(OCCN4CCCC4)c(Cl)cc3Cl)nc(N)nc2s1,train,5,0,1,314972 +pos,POS-C008562,CCNC(=O)c1ccc(C)c(NC(=O)[C@H]2CCCO2)c1,train,5,0,1,105852 +pos,POS-C008563,CCNC(=O)c1ccc(C)c(NC(=O)c2cccc(F)c2F)c1,train,8,0,1,163767 +pos,POS-C008564,CCNC(=O)c1ccc(CSc2ccc(Cl)cc2)cc1,train,8,0,1,125995 +pos,POS-C008565,CCNC(=O)c1ccc(NC(=O)C2(C)CCNC2)cc1,train,8,0,1,108301 +pos,POS-C008567,CCNC(=O)c1ccc(NC(=O)N2CCCC2c2cccnc2)cc1,train,8,0,1,259945 +pos,POS-C008569,CCNC(=O)c1ccc(NCc2cccc(C(=O)N3CCCCC3)c2)nc1,train,8,0,1,543228 +pos,POS-C008570,CCNC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1,train,8,0,1,87430 +pos,POS-C008572,CCNC(=O)c1nc(C(=O)NC(C)c2ccc(C)cc2)cs1,train,5,0,1,137946 +pos,POS-C008573,CCNC(=O)c1nc(C(=O)NCCc2ccccc2)cs1,train,5,0,1,96410 +pos,POS-C008574,CCNC(=O)c1nc(C(=O)NCc2ccccc2F)cs1,train,5,0,1,61276 +pos,POS-C008575,CCNC(=O)c1nn(-c2ccc(OC)c(OC)c2)c(OC)cc1=O,train,8,0,1,139536 +pos,POS-C008576,CCNC(=O)c1nnn(-c2cccc(Cl)c2)c1-c1cccnc1,train,8,0,1,120186 +pos,POS-C008577,CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCOCC2)cc1,train,8,0,1,496045 +pos,POS-C008578,CCNC(=O)c1noc(-c2cc(Cl)c(O)cc2O)c1-c1ccc(OC)cc1,train,5,0,1,242985 +pos,POS-C008580,CCNC(=S)NNC(=O)c1csc(C)c1-c1ccccc1,train,5,0,1,97191 +pos,POS-C008582,CCNC(=S)Nc1ccc(-c2nccc3c2[nH]c2ccccc23)cc1,train,8,0,1,278467 +pos,POS-C008583,CCNC(=S)Nc1ccc(OCc2nc3ccccc3s2)cc1,train,8,0,1,168634 +pos,POS-C008584,CCNC(=S)Nn1c(-c2ccc(C)cc2)nc2ccccc2c1=O,train,5,0,1,211880 +pos,POS-C008585,CCNC1(C(N)=O)CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1,train,8,0,1,376465 +pos,POS-C008586,CCNC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2S1,train,8,0,1,443182 +pos,POS-C008587,CCNCCN(CC)c1nc(Nc2ccc3ncoc3c2)nc(N[C@@H](C)C2CCCCC2)n1,train,7,0,1,372488 +pos,POS-C008589,CCNCCNC(=O)c1ccccc1OC(F)F,train,8,0,1,29023 +pos,POS-C008590,CCNCCNS(=O)(=O)c1ccc(OC)c(Cl)c1,train,5,0,1,17773 +pos,POS-C008592,CCNCCS(=O)(=O)NC[C@@]1(c2ccccc2)SC(NC(=O)C(C)(C)C)=NN1C(=O)C(C)(C)C,train,8,0,1,361156 +pos,POS-C008593,CCNCc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O,train,5,0,1,528961 +pos,POS-C008595,CCNCc1nc2c(N)nc3ccccc3c2n1CC(C)(C)O,train,8,0,1,190926 +pos,POS-C008596,CCNS(=O)(=O)C1CCN(C(C(=O)O)c2ccccc2C)C1,train,8,0,1,110612 +pos,POS-C008599,CCNS(=O)(=O)c1cc(NCCOC)ccn1,train,8,0,1,5546 +pos,POS-C008600,CCNS(=O)(=O)c1cc(OC)ncc1NCCOC,train,8,0,1,18730 +pos,POS-C008601,CCNS(=O)(=O)c1ccc(C(=O)N=S2(=O)CCCC3(CCCN3)C2)cc1,train,5,0,1,194793 +pos,POS-C008602,CCNS(=O)(=O)c1ccc(C(F)(F)F)nc1NCCOC,train,5,0,1,17214 +pos,POS-C008603,CCNS(=O)(=O)c1ccc(C)c(C(=O)N2CCCCC2c2ccnn2C)c1,train,8,0,1,269315 +pos,POS-C008604,CCNS(=O)(=O)c1ccc(CNC(=O)C2(C(=O)O)CC2)cc1,train,5,0,1,71890 +pos,POS-C008605,CCNS(=O)(=O)c1ccc(NC(=O)Nc2cccc3ccccc23)cc1,train,8,0,1,249572 +pos,POS-C008607,CCNS(=O)(=O)c1cccnc1N1CCN(C(C)C)CC1,train,8,0,1,79402 +pos,POS-C008608,CCN[C@@H]1C[C@H](N)[C@@H](O[C@H]2OC(CN)=CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1OC[C@](C)(O)[C@H](NC)[C@H]1O,train,5,0,1,327801 +pos,POS-C008609,CCN[C@H](C)CNC(=O)c1ccccc1SCC(=O)N1CCc2ccccc21,train,5,0,1,342004 +pos,POS-C008611,CCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21,train,16,0,1,33039 +pos,POS-C008612,CCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21,train,16,0,1,5283 +pos,POS-C008613,CCNc1cc(-c2nc(C3CCOCC3)cs2)ccn1,train,5,0,1,103517 +pos,POS-C008614,CCNc1cc(C)nc(N2CCN(C(=O)CC(C)C)CC2)n1,train,13,0,2,154685 +pos,POS-C008616,CCNc1cc(C)nc(N2CCN(C(=O)c3ccc(OC)c(OC)c3)CC2)n1,train,8,0,1,298280 +pos,POS-C008619,CCNc1cc(C)nc(N2CCN(c3cc(C#N)ccn3)CC2)n1,train,8,0,1,185043 +pos,POS-C008620,CCNc1cc(C)nc(N2CCN(c3ccc(C(C)(C)C)nn3)CC2)n1,train,8,0,1,272137 +pos,POS-C008621,CCNc1cc(C)nc(N2CCN(c3ncc(CC)cn3)CC2)n1,train,8,0,1,195103 +pos,POS-C008622,CCNc1cc(C)nc(N2CCN(c3nccs3)CC2)n1,train,8,0,1,511238 +pos,POS-C008623,CCNc1cc(C)nc(N2CCN(c3ncnc4[nH]ccc34)CC2)n1,train,8,0,1,189219 +pos,POS-C008624,CCNc1cc(N2CCC(CCC(=O)N3CCC(COC)CC3)CC2)ncn1,train,6,0,1,327378 +pos,POS-C008627,CCNc1cc(N2CCCC(CCC(=O)N3CCN(C(=O)OCC)CC3)C2)ncn1,train,6,0,1,327228 +pos,POS-C008628,CCNc1cc(N2CCCC(CCC(=O)NCc3cc(F)cc(F)c3)C2)ncn1,train,7,0,1,488383 +pos,POS-C008631,CCNc1ccc(Cl)cc1C(=O)N1CCN(C2CC2)C(=O)C1,train,5,0,1,141287 +pos,POS-C008634,CCNc1ccnc(N2CCN(c3cc(=O)n(C)c(=O)n3C)CC2)n1,train,13,0,2,151858 +pos,POS-C008635,CCNc1ccnc(N2CCN(c3cccnc3C#N)CC2)n1,train,8,0,1,140630 +pos,POS-C008636,CCNc1ccnc(N2CCN(c3nc4ccccc4nc3C)CC2)n1,train,8,0,1,263117 +pos,POS-C008637,CCNc1ccnc(N2CCN(c3ncc(F)cn3)CC2)n1,train,5,0,1,71334 +pos,POS-C008638,CCNc1ccnc(N2CCN(c3nccn4c(C)nnc34)CC2)n1,train,8,0,1,147045 +pos,POS-C008640,CCNc1nc(-c2ccc3c(c2)CC(=O)N3C)c(C)s1,train,5,0,1,97121 +pos,POS-C008642,CCNc1nc(C(=O)O)cs1,train,8,0,1,430677 +pos,POS-C008644,CCNc1nc(C)c(C(=O)O)s1,train,8,0,1,501099 +pos,POS-C008645,CCNc1nc(Cl)nc(NC(C)(C)C#N)n1,train,5,0,1,559147 +pos,POS-C008646,CCNc1nc(Cl)nc(NC(C)(C)C)n1,train,8,0,1,443164 +pos,POS-C008648,CCNc1nc(N(CC)CC)nc(-n2cnc(SC)n2)n1,train,8,0,1,32827 +pos,POS-C008649,CCNc1nc(N2CCCC2)nc(-n2cnc(SC)n2)n1,train,8,0,1,31865 +pos,POS-C008650,CCNc1nc(NC(C)(C)C)nc(-n2cnc(SC)n2)n1,train,9,0,1,32843 +pos,POS-C008653,CCNc1nc(NC(C)C)nc(SCCOc2ccc(C)cc2)n1,train,8,0,1,526645 +pos,POS-C008655,CCNc1nc(NCC)n2c(SCC(=O)Nc3ccccc3)nnc2n1,train,8,0,1,144510 +pos,POS-C008658,CCNc1nc(NCC)nc(Nc2cc(C)cc(C)c2)n1,train,8,0,1,111290 +pos,POS-C008659,CCNc1nc(NCC)nc(Nc2ccc(C)c(C)c2)n1,train,8,0,1,111298 +pos,POS-C008660,CCNc1nc(NCC)nc(Nc2ccc(Cl)c(Cl)c2)n1,train,8,0,1,507606 +pos,POS-C008661,CCNc1nc(NCC)nc(Nc2nc(C)c(C(=O)OCC)s2)n1,train,5,0,1,77472 +pos,POS-C008662,CCNc1nc(NCC)nc(Oc2ccc(C(=O)OC)cc2)n1,train,8,0,1,104068 +pos,POS-C008663,CCNc1nc(NCC)nc(SC)n1,train,7,0,1,436241 +pos,POS-C008664,CCNc1nc(NCC)nc(SCC(=O)c2ccccc2)n1,train,8,0,1,104328 +pos,POS-C008665,CCNc1nc(Nc2cc(F)c(C(=O)N3CCOCC3)cc2OC)ncc1C(F)(F)F,train,13,0,1,255177 +pos,POS-C008666,CCNc1nc(SCC(N)=O)nc2sc3c(c12)CCN(C)C3,train,10,0,2,74443 +pos,POS-C008667,CCNc1ncc(C(=O)N2CCCC2)cc1Cl,train,8,0,1,28876 +pos,POS-C008668,CCNc1ncc(C(=O)N2CCN(c3ccccc3)CC2CC)s1,train,8,0,1,232065 +pos,POS-C008669,CCNc1ncc(C(=O)O)s1,train,8,0,1,430656 +pos,POS-C008671,CCNc1ncc(S(=O)(=O)NCCOC)cc1Cl,train,5,0,1,5133 +pos,POS-C008672,CCNc1nccc(N2CCN(Cc3ccc(F)cc3F)CC2)n1,train,7,0,1,182460 +pos,POS-C008674,CCNc1nccc(N2CCN(c3ccnc(C4CC4)n3)CC2)n1,train,13,0,2,191591 +pos,POS-C008675,CCNc1nccc(N2CCN(c3nccn4nccc34)CC2)n1,train,8,0,1,144471 +pos,POS-C008676,CCNc1nccc(N2CCN(c3ncnc(CC)c3F)CC2)n1,train,7,0,1,148123 +pos,POS-C008677,CCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,train,5,0,1,30690 +pos,POS-C008678,CCNc1ncnc2cc(C(=O)O)ccc12,train,8,0,1,11728 +pos,POS-C008681,CCOC(=O)/C=C(C)/C=C/C=C(C)/C=C/c1c(C)cc(OC)c(C)c1C,train,10,0,1,359473 +pos,POS-C008684,CCOC(=O)/C=C1\SCC(=O)N1CC(=O)Nc1cccc(F)c1,train,5,0,1,90086 +pos,POS-C008685,CCOC(=O)C(=O)CC(=O)c1cc(OC)ccc1OC,train,2,0,1,67759 +pos,POS-C008686,CCOC(=O)C(C#N)(CCN(C)C)c1csc2ccc(C)cc12,train,16,0,2,475172 +pos,POS-C008687,CCOC(=O)C(C)(C)Oc1cccc2c1S(=O)(=O)c1ccccc1-2,train,5,0,1,212144 +pos,POS-C008688,CCOC(=O)C(C)(C)Oc1cccc2c3ccccc3[s+]([O-])c12,train,13,0,2,212127 +pos,POS-C008690,CCOC(=O)C(C)(C)n1cc(-c2ccc3c(c2)OCCn2cc(-c4nc(C)nn4C(C)C)nc2-3)cn1,train,7,0,1,387974 +pos,POS-C008691,CCOC(=O)C(C)NC(=O)C1CCCC1CN,train,8,0,1,33324 +pos,POS-C008692,CCOC(=O)C(C)NC(=O)N1CCC(n2c(=O)[nH]c3ccccc3c2=O)CC1,train,8,0,1,265735 +pos,POS-C008693,CCOC(=O)C(C)Oc1ccc2c(c1)oc(=O)c1ccccc12,train,8,0,1,528201 +pos,POS-C008694,CCOC(=O)C(C)Sc1ccc2nnc(-c3cccnc3)n2n1,train,7,0,1,91307 +pos,POS-C008695,CCOC(=O)C(C)Sc1ncnc2c1cnn2-c1ccc(C)cc1C,train,16,0,2,218849 +pos,POS-C008696,CCOC(=O)C(C)Sc1nnc2n1CCN2c1ccc(F)cc1,train,8,0,1,95916 +pos,POS-C008697,CCOC(=O)C(C)n1cnc2c(nnn2Cc2ccccc2)c1=O,train,13,0,1,131946 +pos,POS-C008698,CCOC(=O)C(CC(C)C)NC(=O)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O,train,8,0,1,378796 +pos,POS-C008699,CCOC(=O)C(CC)Sc1ccc(NC(=O)C2CC2)nn1,train,8,0,1,73763 +pos,POS-C008701,CCOC(=O)C(CC)c1cc2n(c(=O)c1C#N)CCC21OCCO1,train,16,0,2,180537 +pos,POS-C008703,CCOC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)COc1ccc(CC)cc1,train,5,0,1,355889 +pos,POS-C008704,CCOC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)COc1ccc(Cl)c(C)c1,train,5,0,1,335334 +pos,POS-C008705,CCOC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1ccc(C)cc1,train,5,0,1,313164 +pos,POS-C008707,CCOC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1ccco1,train,8,0,1,210826 +pos,POS-C008709,CCOC(=O)C(F)(F)C1(O)CCN(C(=O)N(C)C)CC1,train,8,0,1,32501 +pos,POS-C008710,CCOC(=O)C(N)CSC1CC(=O)N(c2ccc(I)cc2)C1=O,train,5,0,1,96001 +pos,POS-C008711,CCOC(=O)C(NC(=O)OC(C)(C)C)c1ccncc1,train,8,0,1,455238 +pos,POS-C008713,CCOC(=O)C(Sc1nc(=O)cc(C)[nH]1)c1ccccc1,train,8,0,1,93559 +pos,POS-C008714,CCOC(=O)C1(C)C=C(Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)C(=O)N1c1ccccc1,train,8,0,1,351419 +pos,POS-C008716,CCOC(=O)C1(Cc2ccccc2Br)CCN(S(=O)(=O)c2ccccc2)CC1,train,5,0,1,316763 +pos,POS-C008717,CCOC(=O)C12CCC(O)CC1CCN(Cc1ccccc1)C2,train,16,0,1,270878 +pos,POS-C008718,CCOC(=O)C1=C(C)C(c2ccc(OC)cc2)NC(=S)N1,train,8,0,1,99305 +pos,POS-C008719,CCOC(=O)C1=C(C)N=C2SCCC(=O)N2C1c1cccc(F)c1,train,8,0,1,166902 +pos,POS-C008721,CCOC(=O)C1=C(C)NC(=O)NC1c1cc2c(cc1Cl)OCO2,train,5,0,1,89383 +pos,POS-C008722,CCOC(=O)C1=C(C)NC(=O)NC1c1ccc(I)o1,train,5,0,1,25369 +pos,POS-C008723,CCOC(=O)C1=C(C)NC(=S)NC1c1ccc2ccccc2c1,train,8,0,1,210052 +pos,POS-C008726,CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1,train,10,0,1,218112 +pos,POS-C008730,CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(-c2ccccc2)cc1,train,8,0,1,393020 +pos,POS-C008734,CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1cccc(Cl)c1,train,5,0,1,329054 +pos,POS-C008735,CCOC(=O)C1=C(C)Nc2nnnn2C1c1ccc(C(C)(C)C)cc1,train,8,0,1,229411 +pos,POS-C008738,CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)[C@@H]1c1ccccc1Cl,train,13,0,1,294347 +pos,POS-C008739,CCOC(=O)C1=C(N)N(c2ccc(Cl)cc2)C2=C(C(=O)CCC2)C1c1cccs1,train,5,0,1,332319 +pos,POS-C008740,CCOC(=O)C1=C(N)OC(C)=C(C(C)=O)C12C(=O)N(C)c1ccccc12,train,5,0,1,253323 +pos,POS-C008741,CCOC(=O)C1=C(N)OC(C)=C(C(C)=O)C12C(=O)Nc1ccccc12,train,5,0,1,472797 +pos,POS-C008742,CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)C1c1cc(Br)c(OC)c(OCC)c1,train,5,0,1,357390 +pos,POS-C008743,CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)C1c1cccs1,train,5,0,1,132844 +pos,POS-C008744,CCOC(=O)C1=C(N)Oc2cc(O)ccc2C1c1ccc(F)cc1F,train,10,0,2,527514 +pos,POS-C008748,CCOC(=O)C1=CN(CC(=O)N2CCN(c3ccc(F)cc3)CC2)S(=O)(=O)N=C1C,train,8,0,1,261633 +pos,POS-C008749,CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1,train,16,0,1,154868 +pos,POS-C008750,CCOC(=O)C1=C[C@]2(CC)CCCN3CCc4c(n1c1ccccc41)[C@@H]32,train,16,0,1,340750 +pos,POS-C008751,CCOC(=O)C1=Cc2ccc(C(F)(F)C(F)(F)F)cc2N=C(N)C1,train,8,0,1,85906 +pos,POS-C008752,CCOC(=O)C1=NN(c2ccc(Cl)cc2Cl)C(C)(C(=O)OCC)C1,train,8,0,1,133143 +pos,POS-C008753,CCOC(=O)C1C(=O)C(=O)Nc2ccccc21,train,8,0,1,23314 +pos,POS-C008754,CCOC(=O)C1C(c2cc(OC)c(OC)c(OC)c2)NC(=O)N(C)C1(O)C(F)(F)F,train,5,0,1,226962 +pos,POS-C008757,CCOC(=O)C1C2NC(=S)N[C@]1(C)Oc1ccc(Br)cc12,train,5,0,1,509641 +pos,POS-C008758,CCOC(=O)C1CC(F)CN(C(=O)OC(C)(C)C)C1,train,5,0,1,52687 +pos,POS-C008759,CCOC(=O)C1CCC(CNC(=O)N2CCCn3nc(-c4cccs4)cc3C2)CC1,train,8,0,1,345230 +pos,POS-C008760,CCOC(=O)C1CCC(CNC(=O)NC2CCN(c3ncnc4c3CCCC4)CC2)CC1,train,8,0,1,372560 +pos,POS-C008762,CCOC(=O)C1CCC(NC(=O)N2CCC(c3cnn(C)c3)C2)CC1,train,8,0,1,236958 +pos,POS-C008764,CCOC(=O)C1CCCN(C(=O)C2CCCN(c3ccc(-c4nc(C)no4)cn3)C2)C1,train,8,0,1,344725 +pos,POS-C008765,CCOC(=O)C1CCCN(C(=O)CCn2cnc3ccccc3c2=O)C1,train,8,0,1,262418 +pos,POS-C008767,CCOC(=O)C1CCCN(C(=O)Cn2ccc3ccc(-c4nnc(C)o4)cc32)C1,train,8,0,1,318630 +pos,POS-C008769,CCOC(=O)C1CCCN(C(=O)c2c(OC)cc(=O)n3c2CCC3)C1,train,5,0,1,231423 +pos,POS-C008770,CCOC(=O)C1CCCN(C(=O)c2cc(-c3ccc(C)cc3)on2)C1,train,5,0,1,259338 +pos,POS-C008771,CCOC(=O)C1CCCN(C(=O)c2cc3c(=O)n(CC(C)C)c4ccccc4n3n2)C1,train,8,0,1,357965 +pos,POS-C008772,CCOC(=O)C1CCCN(C(=O)c2ccc(OCC)c(OCC)c2)C1,train,8,0,1,480959 +pos,POS-C008773,CCOC(=O)C1CCCN(C(=O)c2nnn(-c3ccccc3)n2)C1,train,8,0,1,140279 +pos,POS-C008774,CCOC(=O)C1CCCN(C(=S)Nc2cc(C)cc(C)c2)C1,train,8,0,1,192435 +pos,POS-C008775,CCOC(=O)C1CCCN(CC(=O)Nc2nc(-c3ccccc3)cs2)C1,train,8,0,1,262384 +pos,POS-C008776,CCOC(=O)C1CCCN(Cc2cn3c(-c4ccc(Br)cc4)nnc3s2)C1,train,5,0,1,254696 +pos,POS-C008778,CCOC(=O)C1CCCN(c2c(CC)cnc3c2c(=O)n(C)c(=O)n3C)C1,train,5,0,1,269371 +pos,POS-C008779,CCOC(=O)C1CCCN(c2c(S(=O)(=O)c3ccccc3)cnc3cc(OC)c(OC)cc23)C1,train,5,0,1,378833 +pos,POS-C008780,CCOC(=O)C1CCCN1C(=O)c1ccc(-c2ccccc2)cc1,train,8,0,1,285762 +pos,POS-C008783,CCOC(=O)C1CCN(C(=O)C2CCN(c3ncnc4c3sc3nc(C)cc(C)c34)CC2)CC1,train,4,0,1,380893 +pos,POS-C008784,CCOC(=O)C1CCN(C(=O)COC(C)CC)CC1,train,8,0,1,511750 +pos,POS-C008786,CCOC(=O)C1CCN(C(=O)Cc2ccc(OC)cc2)CC1,train,8,0,1,191993 +pos,POS-C008787,CCOC(=O)C1CCN(C(=O)Cc2cccn2-c2ccc(C)cc2)CC1,train,8,0,1,321710 +pos,POS-C008788,CCOC(=O)C1CCN(C(=O)Cc2csc(Nc3cccc(C(F)(F)F)c3)n2)CC1,train,5,0,1,286373 +pos,POS-C008789,CCOC(=O)C1CCN(C(=O)Cn2nc(C)c3sc(-c4ccccc4)nc3c2=O)CC1,train,8,0,1,338311 +pos,POS-C008791,CCOC(=O)C1CCN(C(=O)Nc2ccc3c(c2)nnn3C)CC1,train,8,0,1,146802 +pos,POS-C008792,CCOC(=O)C1CCN(C(=O)Nc2ccccc2Cl)CC1,train,5,0,1,101962 +pos,POS-C008793,CCOC(=O)C1CCN(C(=O)c2cc3sc(C)cc3n2C)CC1,train,5,0,1,187024 +pos,POS-C008794,CCOC(=O)C1CCN(C(=O)c2ccc3c(c2)OCO3)CC1,train,8,0,1,141000 +pos,POS-C008795,CCOC(=O)C1CCN(C(=O)c2ccnc(OC3CCCC3)c2)CC1,train,8,0,1,268568 +pos,POS-C008796,CCOC(=O)C1CCN(C(=O)c2cn(CC)nc2OCC)CC1,train,7,0,1,153609 +pos,POS-C008799,CCOC(=O)C1CCN(C(=S)NCCc2ccccc2)CC1,train,5,0,1,192443 +pos,POS-C008801,CCOC(=O)C1CCN(C(c2ccccn2)c2c(O)cc(C)n(CCOC)c2=O)CC1,train,2,0,1,548096 +pos,POS-C008802,CCOC(=O)C1CCN(CC(O)COc2ccc(C(C)=O)cc2)CC1,train,8,0,1,480951 +pos,POS-C008804,CCOC(=O)C1CCN(Cc2nnn(-c3ccc(F)cc3)c2C)CC1,train,8,0,1,227196 +pos,POS-C008805,CCOC(=O)C1CCN(S(=O)(=O)CCNC(=O)c2ccc(OC)cc2)CC1,train,5,0,1,235091 +pos,POS-C008807,CCOC(=O)C1CCN(S(=O)(=O)c2cc3n(c2)CCCNC3=O)CC1,train,8,0,1,151143 +pos,POS-C008808,CCOC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)-c2oncc2CO3)CC1,train,5,0,1,474352 +pos,POS-C008809,CCOC(=O)C1CCN(S(=O)(=O)c2ccc3onc(C(=O)N4CCCC4)c3c2)CC1,train,8,0,1,295265 +pos,POS-C008811,CCOC(=O)C1CCN(c2cc(=O)n(C3CCCCC3)c(=O)[nH]2)CC1,train,13,0,1,236168 +pos,POS-C008813,CCOC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1,train,8,0,1,68244 +pos,POS-C008814,CCOC(=O)C1CCN(c2ccnc3cc(Cl)ccc23)CC1,train,5,0,1,174023 +pos,POS-C008816,CCOC(=O)C1CCN(c2nc(-c3ccc(OC)cc3)no2)CC1,train,5,0,1,183978 +pos,POS-C008817,CCOC(=O)C1CCN(c2nc3ccccc3nc2Cl)CC1,train,8,0,1,133318 +pos,POS-C008818,CCOC(=O)C1CCc2nc(NC(=O)OC(C)(C)C)sc2C1,train,5,0,1,110746 +pos,POS-C008819,CCOC(=O)C1CCc2sc(NC(=O)C(c3ccccc3)n3cccc3)nc21,train,5,0,1,486781 +pos,POS-C008821,CCOC(=O)C1CCc2sc3ncnc(N4CCOCC4)c3c21,train,6,0,1,138994 +pos,POS-C008822,CCOC(=O)C1CCc2sc3ncnc(NC4CCCC4)c3c21,train,8,0,1,525568 +pos,POS-C008823,CCOC(=O)C1CCc2sc3ncnc(SCC(C)=O)c3c21,train,8,0,1,93621 +pos,POS-C008824,CCOC(=O)C1CNCCN1C(=O)OCc1ccccc1,train,8,0,1,105982 +pos,POS-C008825,CCOC(=O)C1CSC(Cc2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)N1,train,8,0,1,287290 +pos,POS-C008826,CCOC(=O)C1CSCCN1C(=O)c1csc(-c2ccccc2Cl)n1,train,8,0,1,166316 +pos,POS-C008827,CCOC(=O)C1Cc2ccccc2CN1C(=O)c1ccc(SC)s1,train,8,0,1,215574 +pos,POS-C008828,CCOC(=O)CC(=O)N1CCSC1COc1ccccc1OC,train,8,0,1,520445 +pos,POS-C008829,CCOC(=O)CC(O)(CC(=O)OCC)C(=O)OCC,train,5,0,1,32893 +pos,POS-C008830,CCOC(=O)CC1(C#N)c2ccccc2C=CN1C(=O)c1ccccc1,train,13,0,1,305411 +pos,POS-C008831,CCOC(=O)CC1(NC(=O)N2CCc3c([nH]c(-c4ccccc4)nc3=O)C2)CCCCC1,train,8,0,1,370359 +pos,POS-C008833,CCOC(=O)CC1CN(C(=O)OC(C)(C)C)CCN1,train,5,0,1,53632 +pos,POS-C008835,CCOC(=O)CCC(=O)N1CCC(N2c3ccccc3N(C)S2(=O)=O)CC1,train,8,0,1,233411 +pos,POS-C008836,CCOC(=O)CCC(=O)N1CCC(Oc2cc(C)nc(C)n2)CC1,train,8,0,1,194690 +pos,POS-C008838,CCOC(=O)CCC(=O)N1CCC(Oc2ccc(C)cn2)C1,train,8,0,1,148672 +pos,POS-C008839,CCOC(=O)CCC(=O)N1CCC(Oc2ncc(Cl)cn2)C1,train,5,0,1,70945 +pos,POS-C008841,CCOC(=O)CCC(=O)N1CCC(n2nc(C(F)(F)F)n(C)c2=O)CC1,train,8,0,1,108023 +pos,POS-C008842,CCOC(=O)CCC(=O)N1CCC2(CC1)CC(=O)c1ccccc1O2,train,5,0,1,263537 +pos,POS-C008843,CCOC(=O)CCC(=O)N1CCCC(Oc2ccnc(C)n2)C1,train,8,0,1,151047 +pos,POS-C008845,CCOC(=O)CCC(=O)N1CCN(c2nc3c(C(F)(F)F)cccc3s2)CC1,train,8,0,1,530074 +pos,POS-C008846,CCOC(=O)CCC(=O)N1CCSC(c2ccco2)CC1,train,5,0,1,109688 +pos,POS-C008847,CCOC(=O)CCC(=O)NCC1(c2ccc(OC)cc2)CCCC1,train,8,0,1,270983 +pos,POS-C008848,CCOC(=O)CCC(=O)NCC1CN(c2ccc(C)cc2)C(=O)O1,train,5,0,1,525927 +pos,POS-C008849,CCOC(=O)CCC(=O)NCCn1cc(-c2ccoc2)cn1,train,13,0,2,103289 +pos,POS-C008850,CCOC(=O)CCC(=O)NCCn1nc(-c2cccs2)cc1C,train,8,0,1,145854 +pos,POS-C008852,CCOC(=O)CCC(=O)Nc1ccc(-c2nnc(N(C)c3ccccc3)s2)cc1,train,7,0,1,313850 +pos,POS-C008853,CCOC(=O)CCC(=O)Nc1cnn(CC2CCOCC2)c1,train,5,0,1,112584 +pos,POS-C008854,CCOC(=O)CCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)O[C@H](C)C[C@@H]1N(C)C,train,14,0,1,422079 +pos,POS-C008855,CCOC(=O)CCC(C)Sc1nc2ncncc2[nH]1,train,8,0,1,29697 +pos,POS-C008856,CCOC(=O)CCCSc1ccc(NC(=O)c2ccccc2)nn1,train,8,0,1,176167 +pos,POS-C008857,CCOC(=O)CCCSc1nc2c(c(C(F)(F)F)c1C#N)CC(C)CC2,train,8,0,1,220344 +pos,POS-C008858,CCOC(=O)CCCSc1nc2ccccc2c(=O)n1C,train,8,0,1,99313 +pos,POS-C008861,CCOC(=O)CCN(C(=O)c1ccc2c(c1)nc(CNc1ccc(C(=N)N)cc1)n2C)c1ccccn1,train,5,0,1,496934 +pos,POS-C008862,CCOC(=O)CCNC(=O)N1CCN(Cc2nnnn2-c2ccc(Cl)cc2)CC1,train,5,0,1,230226 +pos,POS-C008863,CCOC(=O)CCNC(=O)N1CCn2cccc2C1c1ccc(Cl)cc1,train,5,0,1,258089 +pos,POS-C008864,CCOC(=O)CCNC(=O)NCC1CC(=O)N(c2ccc(OCC)cc2)C1,train,8,0,1,536514 +pos,POS-C008865,CCOC(=O)CCNc1cc(N2CCc3ccccc3CC2)nc(-c2ccccn2)n1,train,12,0,1,368238 +pos,POS-C008866,CCOC(=O)CCc1c(C)[nH]n(-c2nc3ccccc3[nH]2)c1=O,train,8,0,1,135910 +pos,POS-C008868,CCOC(=O)CN(C(=O)CSc1nnc(-c2ccccc2)o1)c1ccc(Cl)cc1,train,8,0,1,277203 +pos,POS-C008870,CCOC(=O)CN(Cc1cccs1)C(=O)[C@H](NS(=O)(=O)c1cc2ccc(=O)[nH]c2cc1Cl)c1ccccc1OC,train,8,0,1,391616 +pos,POS-C008871,CCOC(=O)CN1C(=O)C(O)(CC(=O)c2ccco2)c2ccccc21,train,5,0,1,208532 +pos,POS-C008872,CCOC(=O)CN1C(=O)CC(c2ccccc2)C1C,train,8,0,1,104713 +pos,POS-C008876,CCOC(=O)CN1CCCN(S(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)CC1,train,8,0,1,149622 +pos,POS-C008877,CCOC(=O)CN1Cc2ccccc2OC(C)(C)C1,train,8,0,1,109363 +pos,POS-C008878,CCOC(=O)CNC(=O)CSc1c(CC)cnc2c1c(=O)n(C)c(=O)n2C,train,5,0,1,188855 +pos,POS-C008879,CCOC(=O)CNC(=O)CSc1ncccc1-c1nc2ccccc2[nH]1,train,8,0,1,211665 +pos,POS-C008880,CCOC(=O)CNC(=O)Cn1c(-c2cccnc2)nc2ccccc21,train,8,0,1,529414 +pos,POS-C008882,CCOC(=O)CNC(=O)NC1CCN(C2=NS(=O)(=O)C(c3ccc(C)cc3)=C2C)CC1,train,7,0,1,324430 +pos,POS-C008883,CCOC(=O)CNC(=O)[C@@H]1CCCN1C(=O)Cc1ccccc1,train,5,0,1,187097 +pos,POS-C008884,CCOC(=O)CNC(=O)[C@H](CSC(=O)N(O)c1ccc(Br)cc1)NC(=O)CC[C@H](N)C(=O)OCC,train,10,0,1,488796 +pos,POS-C008886,CCOC(=O)CN[C@@H](C(=O)N1CC[C@H]1C(=O)NCc1ccc(C(N)=NO)cc1)C1CCCCC1,train,13,0,1,372406 +pos,POS-C008889,CCOC(=O)CO[C@H]1C[C@@H](NC(=O)OCc2ccccc2)[C@@H]2OC(C)(C)O[C@@H]21,train,5,0,1,298557 +pos,POS-C008890,CCOC(=O)COc1cc(-c2ccc(F)cc2)nc2ccc(NC(=O)COC)cc12,train,8,0,1,489634 +pos,POS-C008891,CCOC(=O)COc1ccc(Cl)c2cccnc12,train,5,0,1,37923 +pos,POS-C008893,CCOC(=O)COc1ccc2c(c1)C[C@@H](NC[C@H](O)c1cccc(Cl)c1)CC2,train,8,0,1,340508 +pos,POS-C008894,CCOC(=O)COc1cccc2c1CCN(Cc1ccccc1)C2=O,train,8,0,1,285870 +pos,POS-C008895,CCOC(=O)COc1ccccc1C(=O)c1cnn(-c2ccccc2)c1,train,8,0,1,278044 +pos,POS-C008896,CCOC(=O)COc1ccccc1C1CC(c2ccc(OC)cc2)=NN1C(=O)c1cccs1,train,8,0,1,375747 +pos,POS-C008897,CCOC(=O)CS(=O)(=O)c1ccc([C@@H](CO)NC(=O)c2cc3c(Cl)c(Cl)c(C)cc3n2C)cc1,train,5,0,1,353099 +pos,POS-C008899,CCOC(=O)CSc1nc2ccc(Nc3nc(N4CCCC4)nc(N4CCCC4)n3)cc2s1,train,6,0,1,342606 +pos,POS-C008900,CCOC(=O)CSc1nc2sc(C)c(C)c2c(=O)n1N,train,5,0,1,27817 +pos,POS-C008901,CCOC(=O)CSc1nc2sc(C)cc2c(=O)n1Cc1ccco1,train,7,0,1,127676 +pos,POS-C008902,CCOC(=O)CSc1ncnc2c1cnn2-c1ccccc1,train,8,0,1,88228 +pos,POS-C008903,CCOC(=O)CSc1nnc(-c2cccnc2)n1-c1ccccc1,train,8,0,1,522841 +pos,POS-C008904,CCOC(=O)CSc1nnc(-c2cn(C)nc2OC)n1C,train,16,0,1,30654 +pos,POS-C008906,CCOC(=O)Cc1ccc(NC(=O)N2CCc3cn(C)c4cccc(c34)C2)cc1,train,8,0,1,354893 +pos,POS-C008907,CCOC(=O)Cc1ccc(NC(=O)N2CCc3nc[nH]c3C2)cc1,train,5,0,1,469534 +pos,POS-C008908,CCOC(=O)Cc1cccc(S(=O)(=O)NC(C)CCN)c1,train,8,0,1,77895 +pos,POS-C008909,CCOC(=O)Cc1csc(NC(=O)COc2ccc(OC)cc2)n1,train,8,0,1,135272 +pos,POS-C008910,CCOC(=O)Cc1csc(NC(=O)Cc2ccccc2)n1,train,8,0,1,93501 +pos,POS-C008911,CCOC(=O)Cc1csc(NC(=O)c2sc3nc4ccc(OC)cc4cc3c2N)n1,train,8,0,1,481983 +pos,POS-C008912,CCOC(=O)Cc1csc(NC(=S)NC(=O)c2ccccc2Br)n1,train,8,0,1,512604 +pos,POS-C008913,CCOC(=O)Cc1csc(Nc2ccc(Cl)cn2)n1,train,5,0,1,23496 +pos,POS-C008917,CCOC(=O)Cn1cc(-c2nc(-c3ccccc3F)no2)ccc1=O,train,5,0,1,465792 +pos,POS-C008919,CCOC(=O)Cn1cccc1-c1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)s1,train,7,0,1,375707 +pos,POS-C008920,CCOC(=O)Cn1cnc2cc(Cl)ccc2c1=O,train,8,0,1,22323 +pos,POS-C008921,CCOC(=O)Cn1nc(-c2ccc3c(c2)N(C)C(=O)CO3)c2ccccc2c1=O,train,5,0,1,541552 +pos,POS-C008922,CCOC(=O)N(C)Cc1nc2ccccc2n1Cc1c(F)cccc1Cl,train,5,0,1,248100 +pos,POS-C008923,CCOC(=O)N(C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,train,8,0,1,101042 +pos,POS-C008924,CCOC(=O)N/N=C1/CCN(Cc2ccccc2)CC1C(=O)OCC,train,8,0,1,476834 +pos,POS-C008926,CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1,train,16,0,1,335288 +pos,POS-C008928,CCOC(=O)N1CCC(NC(=O)CC(C)CC(=O)O)CC1,train,5,0,1,79176 +pos,POS-C008929,CCOC(=O)N1CCC(NC(=O)Cn2nc(C3CC3)ccc2=O)CC1,train,5,0,1,193396 +pos,POS-C008930,CCOC(=O)N1CCC(NC(=O)c2c(OC)cc(=O)n3c2CCC3)CC1,train,8,0,1,476875 +pos,POS-C008931,CCOC(=O)N1CCC(NC(=O)c2c(OC)cnc3ccccc23)CC1,train,7,0,1,262410 +pos,POS-C008933,CCOC(=O)N1CCC(NC(=O)c2ccnc(N3CCNC(c4ccccc4)C3)c2)CC1,train,7,0,1,371138 +pos,POS-C008934,CCOC(=O)N1CCC(NC(=O)c2ccnc(OCC3CC3)c2)CC1,train,7,0,1,476863 +pos,POS-C008936,CCOC(=O)N1CCC(NCC2CCCC2O)CC1,train,8,0,1,79858 +pos,POS-C008938,CCOC(=O)N1CCC(Nc2c(C(=O)OC)c(=O)[nH]c3ccc(F)cc23)CC1,train,8,0,1,258518 +pos,POS-C008940,CCOC(=O)N1CCC(n2c(=S)[nH]c3ccccc3c2=O)CC1,train,5,0,1,138968 +pos,POS-C008941,CCOC(=O)N1CCC2(CC1)N=C(c1ccccc1O)CC(c1cc(F)ccc1F)N2,train,5,0,1,354468 +pos,POS-C008942,CCOC(=O)N1CCC2(CC1)OC(=O)C(C)=C2C(=O)Nc1cccc(OC)c1,train,5,0,1,292854 +pos,POS-C008943,CCOC(=O)N1CCCC(Oc2ncc(Br)cn2)C1,train,5,0,1,450409 +pos,POS-C008945,CCOC(=O)N1CCN(C(=O)C2(c3cccs3)CCCC2)CC1,train,5,0,1,192789 +pos,POS-C008946,CCOC(=O)N1CCN(C(=O)C2C3C=C[C@]4(CN(c5nc6cc(OC)ccc6s5)C(=O)C24)O3)CC1,train,5,0,1,367522 +pos,POS-C008947,CCOC(=O)N1CCN(C(=O)C2CCCN(c3ccc(-c4ccc(F)cc4)nn3)C2)CC1,train,5,0,1,357576 +pos,POS-C008948,CCOC(=O)N1CCN(C(=O)C2CCN(c3ncnc4c3oc3ccccc34)CC2)CC1,train,8,0,1,492981 +pos,POS-C008949,CCOC(=O)N1CCN(C(=O)C2CCc3nn(C)c(=O)cc3C2)CC1,train,8,0,1,193401 +pos,POS-C008951,CCOC(=O)N1CCN(C(=O)CSc2ccc(-n3nc(C)cc3C)nn2)CC1,train,8,0,1,232475 +pos,POS-C008952,CCOC(=O)N1CCN(C(=O)CSc2nc3c([nH]c4ccccc43)c(=O)n2CC)CC1,train,5,0,1,320780 +pos,POS-C008953,CCOC(=O)N1CCN(C(=O)CSc2ncc(CO)n2Cc2ccc(F)cc2)CC1,train,5,0,1,294570 +pos,POS-C008954,CCOC(=O)N1CCN(C(=O)CSc2nnc(C)c3cnn(-c4ccc(C)c(C)c4)c23)CC1,train,8,0,1,547837 +pos,POS-C008956,CCOC(=O)N1CCN(C(=O)Cn2nnc3ccccc3c2=O)CC1,train,5,0,1,140357 +pos,POS-C008957,CCOC(=O)N1CCN(C(=O)Nc2cccc(Cl)c2)CC1,train,5,0,1,70925 +pos,POS-C008958,CCOC(=O)N1CCN(C(=O)[C@H](Cc2cccc(/C(N)=N/O)c2)NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)CC1,train,8,0,1,554476 +pos,POS-C008959,CCOC(=O)N1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)CC1,train,8,0,1,411794 +pos,POS-C008960,CCOC(=O)N1CCN(C(=O)c2cc(=O)c(OCc3cccc(OC)c3)co2)CC1,train,5,0,1,542585 +pos,POS-C008961,CCOC(=O)N1CCN(C(=O)c2cc(I)ccc2NC(=O)c2ccco2)CC1,train,5,0,1,252110 +pos,POS-C008963,CCOC(=O)N1CCN(C(=O)c2ccnc(OCCOC)c2)CC1,train,8,0,1,151119 +pos,POS-C008964,CCOC(=O)N1CCN(C(=O)c2cnn3c2OCCC3)CC1,train,5,0,1,75982 +pos,POS-C008965,CCOC(=O)N1CCN(C(=O)c2nnn(-c3ccc(F)cc3)n2)CC1,train,5,0,1,95960 +pos,POS-C008966,CCOC(=O)N1CCN(C(=O)c2nnn(-c3ccccc3OC)c2-c2ccccn2)CC1,train,8,0,1,338575 +pos,POS-C008967,CCOC(=O)N1CCN(CC(O)COC(C)(C)CC)CC1,train,8,0,1,115349 +pos,POS-C008968,CCOC(=O)N1CCN(CC(O)COC2CC3CCC2(C)C3(C)C)CC1,train,8,0,1,302286 +pos,POS-C008970,CCOC(=O)N1CCN(Cc2cnoc2-c2ccccc2)CC1,train,8,0,1,183544 +pos,POS-C008971,CCOC(=O)N1CCN(c2cc(C)nn2-c2ccccc2)CC1,train,7,0,1,187958 +pos,POS-C008972,CCOC(=O)N1CCN(c2nc(F)c3c(c2F)S(=O)(=O)CCN3CC2CCCO2)CC1,train,5,0,1,268174 +pos,POS-C008973,CCOC(=O)N1CCN(c2ncc3c(n2)CC(C)CC3=O)CC1,train,5,0,1,149429 +pos,POS-C008974,CCOC(=O)N1CCN(c2nccnc2-n2nc(C)cc2C)CC1,train,8,0,1,149828 +pos,POS-C008976,CCOC(=O)N1CCc2nc(NC(=O)C(C)(C)C)sc2C1,train,8,0,1,76985 +pos,POS-C008978,CCOC(=O)NC1CCN(C(=O)c2cc(C)nc3c2c(=O)[nH]n3C)CC1,train,8,0,1,191573 +pos,POS-C008979,CCOC(=O)NC1CCN(c2ncnc3c2CCCC3)CC1,train,7,0,1,152835 +pos,POS-C008981,CCOC(=O)NCC1CCN(S(=O)(=O)c2cccnc2)CC1,train,8,0,1,455358 +pos,POS-C008982,CCOC(=O)NCCCC(=O)NCCc1ccccc1,train,5,0,1,110305 +pos,POS-C008984,CCOC(=O)NS(=O)(=O)c1cnccc1NC1CCCCC1,train,9,0,1,455386 +pos,POS-C008985,CCOC(=O)NS(=O)(=O)c1cnccc1Sc1cccc(C)c1,train,8,0,1,457314 +pos,POS-C008986,CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@H]1C(=O)O[C@H](C)[C@H]1[C@H]2/C=C/c1ccc(-c2cccc(F)c2)cn1,train,24,0,1,402997 +pos,POS-C008987,CCOC(=O)Nc1cc(-c2ccc(C)c(NS(C)(=O)=O)c2)nn2c(C)nnc12,train,24,0,1,181728 +pos,POS-C008988,CCOC(=O)Nc1cc(NCCN(C)C)c2nc(-c3ccccc3)c(-c3ccccc3)nc2n1,train,5,0,1,551123 +pos,POS-C008990,CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)nc1N,train,13,0,1,95847 +pos,POS-C008992,CCOC(=O)Nc1ccc2c(c1)N(C(=O)CN(CC)CC)c1ccccc1CC2,train,18,0,1,358757 +pos,POS-C008993,CCOC(=O)Nc1ccc2c(c1)N(CC)C(=O)C(C)(C)CO2,train,8,0,1,148656 +pos,POS-C008994,CCOC(=O)Nc1cccc(-c2nccc3c2[nH]c2ccccc23)c1,train,8,0,1,276713 +pos,POS-C008995,CCOC(=O)Nc1nc(C)c(C(=O)c2ccc(S(C)(=O)=O)cc2)s1,train,5,0,1,93934 +pos,POS-C008996,CCOC(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1,train,4,0,1,25111 +pos,POS-C008997,CCOC(=O)OC(C)OC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1(C)C,train,13,0,1,323341 +pos,POS-C008998,CCOC(=O)OC(C)OC1=C(C(=O)Nc2ccccn2)N(C)S(=O)(=O)c2ccccc21,train,13,0,1,285122 +pos,POS-C009001,CCOC(=O)Oc1c(OC)cc(C(=O)O[C@@H]2C[C@@H]3CN4CCc5c([nH]c6cc(OC)ccc56)[C@H]4C[C@@H]3[C@H](C(=O)OC)[C@H]2OC)cc1OC,train,8,0,1,415128 +pos,POS-C009002,CCOC(=O)[C@@H](C)Oc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1,train,8,0,1,242881 +pos,POS-C009003,CCOC(=O)[C@@H](C)Oc1ccc(Oc2nc3ccc(Cl)cc3o2)cc1,train,8,0,1,203354 +pos,POS-C009004,CCOC(=O)[C@@H](N)CCC(=O)N[C@@H](CSCc1ccccc1)C(=O)N[C@@H](C(=O)OCC)c1ccccc1,train,8,0,1,497063 +pos,POS-C009005,CCOC(=O)[C@@H](N)Cc1ccc(-c2cc(O[C@H](c3ccc(Cl)cc3-n3ccc(C)n3)C(F)(F)F)nc(N)n2)cc1,train,24,0,2,391574 +pos,POS-C009008,CCOC(=O)[C@@](C)(N)Cc1ccc(O)c(O)c1,train,8,0,1,506178 +pos,POS-C009010,CCOC(=O)[C@H](C)C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)CCC(=O)O,train,29,0,1,369911 +pos,POS-C009011,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N(CC(=O)O)C1Cc2ccccc2C1,train,13,0,1,388103 +pos,POS-C009012,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1C(=O)N(C)C[C@H]1C(=O)O,train,16,0,1,484673 +pos,POS-C009013,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O,train,16,0,1,299032 +pos,POS-C009014,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2cc(OC)c(OC)cc2C[C@H]1C(=O)O,train,16,0,1,395289 +pos,POS-C009015,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O,train,12,0,1,379854 +pos,POS-C009016,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCC[C@@H]21,train,13,0,1,360055 +pos,POS-C009018,CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCCN2CCC[C@@H](C(=O)O)N2C1=O,train,11,0,1,546439 +pos,POS-C009019,CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCc2ccccc2N(CC(=O)O)C1=O,train,16,0,1,368803 +pos,POS-C009020,CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CS[C@H](c2cccs2)CN(CC(=O)O)C1=O,train,16,0,1,357758 +pos,POS-C009021,CCOC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)[C@@H](N)Cc1ccc(N(CCCl)CCCl)cc1,train,16,0,1,369978 +pos,POS-C009023,CCOC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O,train,5,0,1,47886 +pos,POS-C009024,CCOC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1,train,5,0,1,472779 +pos,POS-C009025,CCOC(=O)[C@H]1CC[C@H](C(=O)OCC)N1Cc1ccccc1,train,7,0,1,191985 +pos,POS-C009026,CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCC(C)C,train,8,0,1,527006 +pos,POS-C009027,CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCc1ccc(O)cc1,train,5,0,1,484766 +pos,POS-C009029,CCOC(=O)c1[nH]c(C)c(C(=O)N2CCC(CC(=O)N3CCN(c4ccccn4)CC3)CC2)c1C,train,8,0,1,389211 +pos,POS-C009030,CCOC(=O)c1[nH]c(C)c(C(=O)NCc2cccc(Cl)c2)c1C,train,5,0,1,174050 +pos,POS-C009032,CCOC(=O)c1[nH]c(C)c(CCC(=O)N2CCCC(C(=O)NCCc3c(C)nn(CC)c3C)C2)c1C,train,7,0,1,396573 +pos,POS-C009033,CCOC(=O)c1[nH]c2cc(Cl)ccc2c1C(C(=O)NC(C)(C)C)N(C=O)Cc1ccc(Cl)cc1,train,5,0,1,377979 +pos,POS-C009036,CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=S)N1CCN(c2ccccn2)CC1,train,7,0,1,340070 +pos,POS-C009037,CCOC(=O)c1[nH]c2ccccc2c1NC(=O)CN1CCCCC1,train,7,0,1,228417 +pos,POS-C009038,CCOC(=O)c1[nH]nc(NC(=O)C(C)C2CC2)c1C,train,8,0,1,50221 +pos,POS-C009039,CCOC(=O)c1c(-c2ccc(OC)cc2)csc1/N=C/N(C)C,train,8,0,1,180292 +pos,POS-C009040,CCOC(=O)c1c(-c2ccc(OC)cc2)oc2ccc(OCC#N)cc12,train,5,0,1,481713 +pos,POS-C009041,CCOC(=O)c1c(-c2ccccc2)cc(-c2ccccc2)sc1=O,train,5,0,1,537321 +pos,POS-C009042,CCOC(=O)c1c(-c2ccco2)csc1NC(=S)NC1CCCC1,train,5,0,1,524620 +pos,POS-C009043,CCOC(=O)c1c(-c2cccs2)csc1N,train,13,0,1,11934 +pos,POS-C009044,CCOC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccccc32)c1C,train,5,0,1,210159 +pos,POS-C009046,CCOC(=O)c1c(C)[nH]c(C(=O)CSc2cc(C)c3ccc(OC)cc3n2)c1C,train,5,0,1,545375 +pos,POS-C009047,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC(C(C)C(=O)N3CCN(c4ccccc4)CC3)CC2)c1C,train,8,0,1,553247 +pos,POS-C009048,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC(C(C)C(=O)NCc3ccc4c(c3)OCO4)CC2)c1C,train,8,0,1,388529 +pos,POS-C009049,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC(CC(=O)N3CCN(C4CCCCC4)CC3)CC2)c1C,train,8,0,1,396864 +pos,POS-C009050,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC(CC(=O)NCC3CCCO3)CC2)c1C,train,8,0,1,346505 +pos,POS-C009051,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC(CC(=O)NCc3ccccc3Cl)CC2)c1C,train,8,0,1,549635 +pos,POS-C009052,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCCC(C(=O)NCc3ccco3)C2)c1C,train,8,0,1,543526 +pos,POS-C009053,CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N1CCC(C(=O)N2CCn3c2nc2ccccc23)CC1,train,8,0,1,369777 +pos,POS-C009055,CCOC(=O)c1c(C)[nH]c(CCC(=O)NCCc2c[nH]c3ccc(OC)cc23)c1C,train,8,0,1,358869 +pos,POS-C009056,CCOC(=O)c1c(C)c(C(=O)NC(C)c2ccccc2)c(C)n1CC,train,13,0,1,296586 +pos,POS-C009058,CCOC(=O)c1c(C)n(CCO)c2c1cc(OC)c1ccccc12,train,5,0,1,257682 +pos,POS-C009059,CCOC(=O)c1c(C)nc(-c2ccccc2)nc1NC(=O)C(C)C,train,8,0,1,221236 +pos,POS-C009060,CCOC(=O)c1c(C)nc2cc(C(=O)N3CCOCC3)nn2c1C,train,8,0,1,144185 +pos,POS-C009061,CCOC(=O)c1c(C)nc2n(CCN(CC)CC)c3ccccc3n12,train,14,0,1,269093 +pos,POS-C009062,CCOC(=O)c1c(C)nc2sc3c(=O)nn[nH]c3c2c1-c1ccc(Cl)cc1,train,1,0,1,198887 +pos,POS-C009065,CCOC(=O)c1c(C)oc2ncnc(N3CCN(c4ccccn4)CC3)c12,train,8,0,1,257387 +pos,POS-C009066,CCOC(=O)c1c(C2CCCCC2)csc1N,train,5,0,1,50727 +pos,POS-C009067,CCOC(=O)c1c(CC(C)C)csc1NC(=O)c1cccc(N2C(=O)CCC2=O)c1,train,5,0,1,490364 +pos,POS-C009068,CCOC(=O)c1c(CSc2ccccc2)n(C)c2cc(Br)c(O)c(CN(C)C)c12,train,13,0,1,338939 +pos,POS-C009069,CCOC(=O)c1c(CSc2ccccn2)n(C)c2cc(Br)c(O)cc12,train,5,0,1,205517 +pos,POS-C009070,CCOC(=O)c1c(N)[nH]c2cc(-c3c(C)noc3C)c(OC)cc12,train,10,0,2,176335 +pos,POS-C009071,CCOC(=O)c1c(N)c(C(=O)c2ccc(Cl)cc2)n2ccccc12,train,7,0,1,201385 +pos,POS-C009072,CCOC(=O)c1c(N)sc2c1CCN(C(=O)OCC)C2,train,5,0,1,49063 +pos,POS-C009073,CCOC(=O)c1c(N)sc2c1CCN(Cc1ccccc1)C2,train,16,0,1,524405 +pos,POS-C009074,CCOC(=O)c1c(N2C(=O)C3C4C=CC(C4)C3C2=O)sc2c1CCC(C)C2,train,5,0,1,316653 +pos,POS-C009075,CCOC(=O)c1c(N2C(=O)C3CC(C)=C(C)CC3C2=O)sc(C)c1C,train,5,0,1,263506 +pos,POS-C009077,CCOC(=O)c1c(NC(=O)C2CC(=O)N(c3ccc(Cl)cc3)C2)sc(C)c1C,train,5,0,1,284101 +pos,POS-C009079,CCOC(=O)c1c(NC(=O)C2CC2)sc2c1CCC(CC)C2,train,5,0,1,191876 +pos,POS-C009080,CCOC(=O)c1c(NC(=O)C2CC2c2ccc(C(C)(C)C)cc2)sc(C(N)=O)c1C,train,8,0,1,357697 +pos,POS-C009082,CCOC(=O)c1c(NC(=O)C2CCCO2)sc2c1CCC2,train,7,0,1,104928 +pos,POS-C009083,CCOC(=O)c1c(NC(=O)CC2Nc3cccc4cccc(c34)NC2=O)sc(C)c1C,train,5,0,1,352505 +pos,POS-C009084,CCOC(=O)c1c(NC(=O)CCC2CCCC2)sc(C(C)=O)c1C,train,8,0,1,234358 +pos,POS-C009085,CCOC(=O)c1c(NC(=O)CN(CC)CC)sc2c1CCCC2=O,train,8,0,1,193014 +pos,POS-C009088,CCOC(=O)c1c(NC(=O)CN2CCc3ccccc32)sc2c1CCN(C(=O)OCC)C2,train,8,0,1,356967 +pos,POS-C009089,CCOC(=O)c1c(NC(=O)CSc2nccn2C)sc2c1CCCCC2,train,5,0,1,228622 +pos,POS-C009090,CCOC(=O)c1c(NC(=O)CSc2nnc3c(n2)[nH]c2c(C)cc(C)cc23)sc2c1CCCC2,train,2,0,1,366699 +pos,POS-C009091,CCOC(=O)c1c(NC(=O)CSc2nnc3c4ccccc4n(CC)c3n2)sc2c1CCC2,train,5,0,1,492160 +pos,POS-C009093,CCOC(=O)c1c(NC(=O)Cn2nc(C(F)(F)F)cc2C)sc2c1CCC(C)C2,train,8,0,1,258232 +pos,POS-C009094,CCOC(=O)c1c(NC(=O)Cn2nc(C)cc2C)sc(C)c1C,train,5,0,1,145862 +pos,POS-C009096,CCOC(=O)c1c(NC(=O)Nc2ccccc2C)sc(C)c1C,train,5,0,1,180250 +pos,POS-C009097,CCOC(=O)c1c(NC(=O)c2c(C)cnn2C)sc2ccccc12,train,5,0,1,168022 +pos,POS-C009098,CCOC(=O)c1c(NC(=O)c2cc(OC)c(OC)c(OC)c2)sc2c1CC(C)(C)OC2,train,4,0,1,342796 +pos,POS-C009099,CCOC(=O)c1c(NC(=O)c2cccc(C)c2)sc2c1CCCC2,train,5,0,1,257608 +pos,POS-C009100,CCOC(=O)c1c(NC(=O)c2cccnc2)sc(C)c1CC,train,8,0,1,135059 +pos,POS-C009101,CCOC(=O)c1c(NC(=O)c2cccs2)sc(C(N)=O)c1C,train,7,0,1,61794 +pos,POS-C009102,CCOC(=O)c1c(NC(=O)c2ccn(CC)n2)sc2c1CCCC2,train,5,0,1,183857 +pos,POS-C009105,CCOC(=O)c1c(NC(=O)c2ccoc2C)sc2c1CCCCC2,train,5,0,1,223085 +pos,POS-C009107,CCOC(=O)c1c(NC(=S)N(C)CC)sc2c1C(C)CCC2,train,8,0,1,152418 +pos,POS-C009108,CCOC(=O)c1c(NC(=S)N2CCN(C)CC2)sc(C)c1C,train,5,0,1,515030 +pos,POS-C009109,CCOC(=O)c1c(NC(=S)N2CCOCC2)sc2c1C(C)CCC2,train,8,0,1,192836 +pos,POS-C009110,CCOC(=O)c1c(NC(=S)NCc2ccccc2)sc2c1CC(C)(CC)OC2,train,5,0,1,321749 +pos,POS-C009111,CCOC(=O)c1c(NC(=S)Nc2ccccc2)sc(C)c1C,train,8,0,1,134853 +pos,POS-C009112,CCOC(=O)c1c(NC(C)=O)sc(C(C)=O)c1-c1ccccc1,train,5,0,1,169708 +pos,POS-C009113,CCOC(=O)c1c(NCc2ccc(C)cc2)c2ccc(Cl)cc2[nH]c1=O,train,5,0,1,279190 +pos,POS-C009114,CCOC(=O)c1c(Nc2ccccc2Cl)oc(/C=C2\C=Nc3ncccc32)c1O,train,8,0,1,303285 +pos,POS-C009115,CCOC(=O)c1c(O)cc(=O)n(-c2ccc(OC)cc2)c1C,train,8,0,1,132949 +pos,POS-C009118,CCOC(=O)c1c(S(=O)(=O)N2CCOCC2)n[nH]c1C,train,10,0,2,448366 +pos,POS-C009119,CCOC(=O)c1c(SC)[nH]n2c(=O)c3c(nc12)CCCC3,train,10,0,2,69161 +pos,POS-C009120,CCOC(=O)c1c2c3c(cccc3[nH]c1=O)C(=O)c1ccccc1-2,train,5,0,1,239033 +pos,POS-C009121,CCOC(=O)c1c2ccc(OCC(N)=O)cc2n2ccccc12,train,5,0,1,466817 +pos,POS-C009122,CCOC(=O)c1c[nH]c2c(F)c(F)c(F)cc2c1=O,train,8,0,1,34643 +pos,POS-C009124,CCOC(=O)c1c[nH]c2c(ccc3cccnc32)c1=O,train,8,0,1,84006 +pos,POS-C009125,CCOC(=O)c1c[nH]c2c(cnn2Cc2ccc(OC)cc2)c1=O,train,5,0,1,168187 +pos,POS-C009126,CCOC(=O)c1c[nH]c2ccc3c(SC)ncnc3c2c1=O,train,10,0,2,512484 +pos,POS-C009127,CCOC(=O)c1cc(-c2c(OC)cc(OC)cc2OC)no1,train,9,0,1,97953 +pos,POS-C009128,CCOC(=O)c1cc(-c2cc(Cl)ccc2C(=O)O)n(C)c1C,train,13,0,2,125966 +pos,POS-C009130,CCOC(=O)c1cc(-c2ccc(Oc3ccc(F)cc3)o2)on1,train,5,0,1,117472 +pos,POS-C009131,CCOC(=O)c1cc(-c2ccccc2)sc1/N=C/N(C)C,train,6,0,1,134811 +pos,POS-C009132,CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)CSc1nnc(-c2ccco2)o1,train,8,0,1,485781 +pos,POS-C009134,CCOC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccccc3)CC2)nc1C,train,5,0,1,547387 +pos,POS-C009135,CCOC(=O)c1cc(C(=O)NCC2(CN(C)C)CCCC2)on1,train,8,0,1,153588 +pos,POS-C009138,CCOC(=O)c1cc(C(C)C)sc1NC(=O)C1CCCCC1,train,9,0,1,471344 +pos,POS-C009139,CCOC(=O)c1cc(CC)sc1NC(=O)C1CC(=O)N(c2ccc(OC)cc2)C1,train,8,0,1,318032 +pos,POS-C009140,CCOC(=O)c1cc(CC)sc1NC(=O)CCN1CCOCC1,train,16,0,2,464534 +pos,POS-C009141,CCOC(=O)c1cc(CC)sc1NC(=O)CCNC(C)(C)C,train,8,0,1,154133 +pos,POS-C009142,CCOC(=O)c1cc(CC)sc1NC(=O)CCNC1CCCCC1,train,8,0,1,236817 +pos,POS-C009143,CCOC(=O)c1cc(NC(=O)C(C)c2ccc(CC(C)C)cc2)ccc1O,train,5,0,1,342731 +pos,POS-C009144,CCOC(=O)c1cc(NC(=O)Nc2cccc(OC)c2)c(C)nc1C,train,8,0,1,221666 +pos,POS-C009145,CCOC(=O)c1cc(Oc2ccccc2)c2ccccn2c1=O,train,5,0,1,527649 +pos,POS-C009146,CCOC(=O)c1cc(S(=O)(=O)N2CCCC2C(=O)N2CCc3ccccc32)cn1C,train,4,0,1,320304 +pos,POS-C009147,CCOC(=O)c1cc(S(=O)(=O)N2CCn3cnnc3C2)ccc1C,train,8,0,1,101077 +pos,POS-C009148,CCOC(=O)c1cc2c(=O)c3cc(C(C)C)ccc3oc2nc1C,train,8,0,1,250858 +pos,POS-C009149,CCOC(=O)c1cc2c(n(-c3ccccc3)c1=O)CCCC2=O,train,13,0,2,208273 +pos,POS-C009150,CCOC(=O)c1cc2cc(N3CCNCC3)ccc2o1,train,16,0,2,458840 +pos,POS-C009151,CCOC(=O)c1cc2cc(NC(=O)C3CCCN3S(=O)(=O)c3ccc(Cl)cc3)ccc2s1,train,5,0,1,332392 +pos,POS-C009152,CCOC(=O)c1cc2cc(S(=O)(=O)N3CCC(OCc4ccncc4)C3)ccc2s1,train,4,0,1,313360 +pos,POS-C009153,CCOC(=O)c1cc2ccccc2n1S(=O)(=O)c1ccc(C)cc1,train,5,0,1,208344 +pos,POS-C009154,CCOC(=O)c1cc2ccccc2nc1COc1ccccc1C,train,8,0,1,280931 +pos,POS-C009155,CCOC(=O)c1cc2ccccc2nc1CSc1ccccc1,train,8,0,1,244181 +pos,POS-C009158,CCOC(=O)c1ccc(-c2ccc(/C=N/NC(=O)CC#N)o2)cc1,train,5,0,1,522436 +pos,POS-C009160,CCOC(=O)c1ccc(-c2ccc(CNc3nn[nH]n3)o2)cc1,train,5,0,1,513044 +pos,POS-C009161,CCOC(=O)c1ccc(-c2ncc(C(=O)OCC)s2)nc1,train,8,0,1,61732 +pos,POS-C009162,CCOC(=O)c1ccc(-n2cc(Cc3cnc(OCC)nc3)c(=O)nc2SCc2ccc(F)cc2)cc1,train,8,0,1,391389 +pos,POS-C009163,CCOC(=O)c1ccc(C#Cc2ccc3c(c2)C(C)(C)CCS3)nc1,train,24,0,1,311877 +pos,POS-C009164,CCOC(=O)c1ccc(CC(=O)c2ccc(O)c(O)c2O)o1,train,5,0,1,88936 +pos,POS-C009165,CCOC(=O)c1ccc(CN(Cc2ccc(-c3cccc(S(C)(=O)=O)c3)cc2)S(=O)(=O)c2c(C)cc(C)cc2C)o1,train,8,0,1,408956 +pos,POS-C009166,CCOC(=O)c1ccc(CNC(=O)C2(C)COC(c3ccccc3)OC2)o1,train,5,0,1,483667 +pos,POS-C009168,CCOC(=O)c1ccc(COc2ccc3c(C)cc(=O)oc3c2)cc1,train,8,0,1,278847 +pos,POS-C009169,CCOC(=O)c1ccc(CP(=O)(OCC)OCC)cc1,train,8,0,1,77652 +pos,POS-C009170,CCOC(=O)c1ccc(Cl)c(NC(=O)CCC2CCCC2)c1,train,5,0,1,186018 +pos,POS-C009171,CCOC(=O)c1ccc(N(C(=O)c2ccccc2)c2ccccc2)cc1,train,8,0,1,330890 +pos,POS-C009172,CCOC(=O)c1ccc(N(C)c2csc(-c3ccccc3)n2)cc1,train,8,0,1,246115 +pos,POS-C009173,CCOC(=O)c1ccc(N)cc1,train,13,0,1,440394 +pos,POS-C009174,CCOC(=O)c1ccc(N2CCCN(C(=O)C(C)C(CC)CC)CC2)nc1,train,8,0,1,327055 +pos,POS-C009175,CCOC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(NC(=O)c2ccco2)c1,train,8,0,1,550356 +pos,POS-C009176,CCOC(=O)c1ccc(NC(=O)/C=C(C)\C=C\C=C(C)\C=C\C2=C(C)CCCC2(C)C)cc1,train,5,0,1,403872 +pos,POS-C009179,CCOC(=O)c1ccc(NC(=O)C2CCC(C(=O)O)C2)cc1,train,5,0,1,140987 +pos,POS-C009180,CCOC(=O)c1ccc(NC(=O)CCC2CCCCC2)cc1,train,8,0,1,477009 +pos,POS-C009181,CCOC(=O)c1ccc(NC(=O)CCc2ccc(CC)o2)cc1,train,5,0,1,223024 +pos,POS-C009182,CCOC(=O)c1ccc(NC(=O)CSc2cc(N3CCC(C(=O)NC4CC4)CC3)ncn2)cc1,train,8,0,1,369747 +pos,POS-C009184,CCOC(=O)c1ccc(NC(=O)NCc2ccc(-n3cccn3)cc2)cc1,train,5,0,1,283338 +pos,POS-C009186,CCOC(=O)c1ccc(NC(=O)c2nn(-c3ccc(C)cc3)c(=O)cc2OC)cc1,train,5,0,1,332971 +pos,POS-C009187,CCOC(=O)c1ccc(NC(=S)N2CCC(O)CC2)cc1,train,8,0,1,459567 +pos,POS-C009189,CCOC(=O)c1ccc(NC(=S)NCCN2CCOCC2)cc1,train,8,0,1,150961 +pos,POS-C009190,CCOC(=O)c1ccc(NC(=S)NCc2ccc(F)cc2)cc1,train,5,0,1,523061 +pos,POS-C009192,CCOC(=O)c1ccc(NS(=O)(=O)c2c[nH]c3ncccc23)cc1,train,8,0,1,124488 +pos,POS-C009193,CCOC(=O)c1ccc(Nc2nc(C)cc(N)n2)cc1,train,8,0,1,510177 +pos,POS-C009194,CCOC(=O)c1ccc(OC(=O)CCCCCN=C(N)N)cc1,train,16,0,1,150985 +pos,POS-C009195,CCOC(=O)c1ccc(OCCC2CCN(c3ccc(C)nn3)CC2)cc1,train,8,0,1,323006 +pos,POS-C009197,CCOC(=O)c1ccc(Oc2ccc3c(c2)OCO3)c(N)c1,train,8,0,1,125300 +pos,POS-C009198,CCOC(=O)c1ccc(Oc2nc(OC)nc(N(C)C)n2)cc1,train,8,0,1,101029 +pos,POS-C009199,CCOC(=O)c1ccc2c(c1)nc(N)n2C1CCC(O[Si](C)(C)C(C)(C)C)CC1,train,5,0,1,546602 +pos,POS-C009200,CCOC(=O)c1cccc(N)c1,train,5,0,1,440417 +pos,POS-C009201,CCOC(=O)c1cccc(NC(=O)CCCCCCCSc2nnc(Cc3nn(C)c(=O)c4ccccc34)n2C)c1,train,8,0,1,553848 +pos,POS-C009203,CCOC(=O)c1cccc(NC(=O)CNC(=O)C2CCCCC2)c1,train,5,0,1,231308 +pos,POS-C009205,CCOC(=O)c1cccc(NC(=O)Cn2c(=O)c(CCC(=O)NC)nc3ccccc32)c1,train,5,0,1,353962 +pos,POS-C009206,CCOC(=O)c1cccc(NC(=O)c2cc(C)nn2-c2ccccc2)c1,train,8,0,1,280325 +pos,POS-C009210,CCOC(=O)c1cccc(Nc2cc(C)nc3ccc(C)cc23)c1,train,8,0,1,282474 +pos,POS-C009211,CCOC(=O)c1cccc(Nc2cc(OC)cc3ccccc23)c1,train,8,0,1,280831 +pos,POS-C009212,CCOC(=O)c1cccc(Oc2ncnc3sc(C)c(C)c23)c1,train,5,0,1,466636 +pos,POS-C009213,CCOC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(F)cc3)CC2)c1,train,8,0,1,487292 +pos,POS-C009216,CCOC(=O)c1ccccc1NC(=O)CC1NCCNC1=O,train,5,0,1,103329 +pos,POS-C009218,CCOC(=O)c1ccccc1NC(=O)CCCOc1ccccc1C,train,8,0,1,291416 +pos,POS-C009219,CCOC(=O)c1ccccc1NC(=O)CCCn1nc(-c2ccc(F)cc2)ccc1=O,train,5,0,1,350799 +pos,POS-C009221,CCOC(=O)c1ccccc1NC(=O)CSc1nc(=O)n(CCN2CCOCC2)c2c1CCC2,train,5,0,1,370398 +pos,POS-C009222,CCOC(=O)c1ccccc1NC(=O)CSc1nnc2c3cc(-c4ccc(C)cc4)nn3ccn12,train,8,0,1,374726 +pos,POS-C009223,CCOC(=O)c1ccccc1NC(=O)Cn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2ncccc21,train,8,0,1,374027 +pos,POS-C009225,CCOC(=O)c1ccccc1NC(=O)NCC(c1cccnc1)c1cn(C)c2ccccc12,train,8,0,1,385473 +pos,POS-C009226,CCOC(=O)c1ccccc1NC(=O)c1ccc2c(c1)OCO2,train,5,0,1,466331 +pos,POS-C009227,CCOC(=O)c1ccccc1NS(=O)(=O)c1cc2c3c(c1)CCC(=O)N3CCC2,train,5,0,1,313355 +pos,POS-C009228,CCOC(=O)c1cccn2c(I)cnc12,train,16,0,1,9144 +pos,POS-C009229,CCOC(=O)c1cccnc1N1CCC(C(=O)N2CCCC2)CC1,train,8,0,1,233237 +pos,POS-C009231,CCOC(=O)c1cn(-c2ccc(Cl)cc2)nc1-c1ccccc1,train,8,0,1,527439 +pos,POS-C009232,CCOC(=O)c1cn(CC)c2cc(-n3cc(C4CC4)nn3)c(F)cc2c1=O,train,5,0,1,248898 +pos,POS-C009233,CCOC(=O)c1cn(CC)nc1S(=O)(=O)N1CCOCC1,train,8,0,1,506291 +pos,POS-C009234,CCOC(=O)c1cn(CC2CCOCC2)c2cc(Cl)cc(Cl)c2c1=O,train,13,0,2,212349 +pos,POS-C009235,CCOC(=O)c1cn(CCN2CCN(C(=O)OC(C)(C)C)CC2)nn1,train,10,0,1,465294 +pos,POS-C009236,CCOC(=O)c1cn(Cc2ccc(Br)cc2)nn1,train,5,0,1,23365 +pos,POS-C009238,CCOC(=O)c1cn(Cc2ccccc2)c2ccccc2c1=O,train,7,0,1,244261 +pos,POS-C009241,CCOC(=O)c1cn2cc(-c3ccc(F)cc3)[nH]c(=O)c2n1,train,8,0,1,83749 +pos,POS-C009243,CCOC(=O)c1cn2cc(I)ccc2n1,train,5,0,1,9171 +pos,POS-C009246,CCOC(=O)c1cnc(N2CCN(Cc3ccccc3)CC2)nc1N,train,8,0,1,229374 +pos,POS-C009247,CCOC(=O)c1cnc(NC2(c3ccccc3)CC2)nc1,train,8,0,1,130863 +pos,POS-C009248,CCOC(=O)c1cnc(Nc2ccc(OCC)cc2)nc1N,train,8,0,1,100698 +pos,POS-C009249,CCOC(=O)c1cnc(SC)nc1N1CC(=O)N(C(=O)OC(C)(C)C)CC12CCCCC2,train,16,0,1,346167 +pos,POS-C009250,CCOC(=O)c1cnc(SC)nc1NCC(=O)c1ccccc1,train,8,0,1,131132 +pos,POS-C009251,CCOC(=O)c1cnc(SC)nc1NCc1ccc(OC)c(Cl)c1,train,8,0,1,133371 +pos,POS-C009253,CCOC(=O)c1cnc(SC)nc1Nc1ccccc1C,train,8,0,1,96379 +pos,POS-C009254,CCOC(=O)c1cnc(SC)nc1SCC(=O)Nc1onc(C)c1C,train,5,0,1,101095 +pos,POS-C009256,CCOC(=O)c1cnc(SC)nc1Sc1nc2ccccc2o1,train,8,0,1,86126 +pos,POS-C009257,CCOC(=O)c1cnc(SC)nc1Sc1nnc(C)s1,train,5,0,1,13679 +pos,POS-C009258,CCOC(=O)c1cnc(SCC(=O)c2ccc(OC)cc2)nc1N,train,8,0,1,131425 +pos,POS-C009259,CCOC(=O)c1cnc(SCC(=O)c2cccs2)nc1N,train,8,0,1,40495 +pos,POS-C009261,CCOC(=O)c1cnc(SCc2ccc(C)cc2)nc1N,train,8,0,1,96470 +pos,POS-C009262,CCOC(=O)c1cnc2c(C(F)(F)F)cccc2c1NCc1ccco1,train,8,0,1,201664 +pos,POS-C009264,CCOC(=O)c1cnc2c(C)cc(Cl)cc2c1N1CCN(Cc2ccccc2)CC1,train,8,0,1,366946 +pos,POS-C009265,CCOC(=O)c1cnc2c(Cl)cccc2c1NCc1ccccc1,train,8,0,1,242782 +pos,POS-C009266,CCOC(=O)c1cnc2c(ccc3ccccc32)c1NCCOC,train,8,0,1,252801 +pos,POS-C009267,CCOC(=O)c1cnc2cc(-c3ccc(C(C)(C)C)cc3)nn2c1C,train,8,0,1,289496 +pos,POS-C009268,CCOC(=O)c1cnc2cc(Cl)ccc2c1OCc1ccccc1,train,8,0,1,241088 +pos,POS-C009269,CCOC(=O)c1cnc2cc(Cl)ccc2c1Sc1nnc(-c2ccncc2)n1C,train,5,0,1,275190 +pos,POS-C009271,CCOC(=O)c1cnc2ccc(C)cc2c1N1CCOCC1,train,8,0,1,179963 +pos,POS-C009274,CCOC(=O)c1cnc2ccc(OC)nc2c1Br,train,5,0,1,448984 +pos,POS-C009275,CCOC(=O)c1cnc2ccc(OCC)cc2c1NC1CCCCC1,train,8,0,1,296622 +pos,POS-C009277,CCOC(=O)c1cnc2ccccc2c1NCCc1ccccc1,train,7,0,1,282383 +pos,POS-C009278,CCOC(=O)c1cnc2nc(-c3ccccc3)nn2c1-c1ccccc1,train,5,0,1,275733 +pos,POS-C009280,CCOC(=O)c1cnc2sc3cc(OC)ccc3n2c1=O,train,4,0,1,509089 +pos,POS-C009281,CCOC(=O)c1cncn1[C@H](C)c1ccccc1,train,26,0,1,66384 +pos,POS-C009282,CCOC(=O)c1cnn(-c2cc(Nc3ccccc3)ncn2)c1C,train,5,0,1,168999 +pos,POS-C009283,CCOC(=O)c1cnn(-c2cc(Oc3ccc(NC(C)=O)cc3)nc(SC)n2)c1C(F)(F)F,train,8,0,1,277554 +pos,POS-C009284,CCOC(=O)c1cnn(-c2ccc(-c3ccccc3)nn2)c1N,train,5,0,1,461936 +pos,POS-C009285,CCOC(=O)c1cnn(-c2ccc(NC(=O)C(Cl)=C(Cl)Cl)cc2)c1C(F)(F)F,train,4,0,1,116278 +pos,POS-C009287,CCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)c1cc2nc(-c3ccco3)cc(C(F)(F)Cl)n2n1,train,8,0,1,361645 +pos,POS-C009288,CCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)c1ccco1,train,8,0,1,522446 +pos,POS-C009289,CCOC(=O)c1cnn(-c2nc(OC)cc(OC)n2)c1C(F)(F)F,train,5,0,1,40024 +pos,POS-C009290,CCOC(=O)c1cnn(-c2nc(OCC)cc(OCC)n2)c1C,train,16,0,2,106817 +pos,POS-C009292,CCOC(=O)c1cnn(-c2nnc(C)c3c(C)n(-c4ccccc4F)nc23)c1N,train,5,0,1,245834 +pos,POS-C009293,CCOC(=O)c1cnn2c1N(S(=O)(=O)c1cccc(C)c1)CC2,train,5,0,1,458371 +pos,POS-C009294,CCOC(=O)c1cnn2ccc(NC(=O)C3CC=CCC3)cc12,train,10,0,2,175536 +pos,POS-C009295,CCOC(=O)c1cnn2ccc(NC(=O)c3c(F)cccc3F)cc12,train,5,0,1,157662 +pos,POS-C009297,CCOC(=O)c1cnn2ccc(NC(=O)c3ccccc3Cl)cc12,train,8,0,1,158824 +pos,POS-C009298,CCOC(=O)c1cs/c(=N\N=C\c2ccc(OC)c(OC)c2)n1C,train,5,0,1,139375 +pos,POS-C009299,CCOC(=O)c1csc(-c2ccccc2Br)n1,train,8,0,1,21488 +pos,POS-C009302,CCOC(=O)c1csc(Nc2ccc(Cl)cc2)n1,train,5,0,1,22318 +pos,POS-C009303,CCOC(=O)c1nc(-c2ccccc2)oc1CN(C)[C@@H]1CCC[C@H]1O,train,8,0,1,264323 +pos,POS-C009304,CCOC(=O)c1nc(Br)n(C(C)C)c1C(O)c1ccc(Cl)cc1,train,5,0,1,133049 +pos,POS-C009309,CCOC(=O)c1nc(N2CCC(Cc3ccccc3)CC2)c2ccccc2n1,train,8,0,1,354740 +pos,POS-C009310,CCOC(=O)c1nc(N2CCN(C3CCCCC3)CC2)c2ccccc2n1,train,8,0,1,324212 +pos,POS-C009312,CCOC(=O)c1nc(N2CCc3ccccc32)c2ccccc2n1,train,8,0,1,533056 +pos,POS-C009313,CCOC(=O)c1nc(NC(C)c2ccccc2)c2ccccc2n1,train,8,0,1,249322 +pos,POS-C009314,CCOC(=O)c1nc(NC2CCCCCC2)c2ccccc2n1,train,8,0,1,227582 +pos,POS-C009316,CCOC(=O)c1nc(NCCc2ccc(OCC)c(OCC)c2)c2ccccc2n1,train,8,0,1,356891 +pos,POS-C009317,CCOC(=O)c1nc(NCc2ccc3c(c2)OCO3)c2ccccc2n1,train,7,0,1,533106 +pos,POS-C009318,CCOC(=O)c1nc(Nc2ccc(F)c(Cl)c2)c2ccccc2n1,train,8,0,1,157269 +pos,POS-C009319,CCOC(=O)c1nc2c(=O)[nH]c3ccc(C)cc3n2c1C,train,5,0,1,90740 +pos,POS-C009320,CCOC(=O)c1nc2c(C#N)cccn2c1I,train,8,0,1,504889 +pos,POS-C009321,CCOC(=O)c1nc2c(s1)CN(C(=O)OC(C)(C)C)CC2,train,8,0,1,75535 +pos,POS-C009322,CCOC(=O)c1nc2cc(C)c(C)cc2nc1N1CCN(c2ccccn2)CC1,train,8,0,1,340008 +pos,POS-C009323,CCOC(=O)c1nc2cc(C)ccn2c1I,train,8,0,1,11573 +pos,POS-C009326,CCOC(=O)c1nc2nc(-c3cccs3)cc(C(F)(F)F)n2n1,train,10,0,2,453080 +pos,POS-C009330,CCOC(=O)c1ncn2nc(NCC3CCCO3)sc12,train,8,0,1,29796 +pos,POS-C009331,CCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)cc1N1CCN(c2ccccc2OC)CC1,train,5,0,1,379026 +pos,POS-C009332,CCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)cc1NC(=O)C1CCCC1,train,8,0,1,289917 +pos,POS-C009333,CCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)cc1OCC(=O)NCc1ccccc1OC,train,8,0,1,366556 +pos,POS-C009334,CCOC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(N)c1C#N,train,5,0,1,35806 +pos,POS-C009335,CCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)cc1OCC(=O)N1CCN(c2ccccc2)CC1,train,8,0,1,376574 +pos,POS-C009336,CCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)cc1OCC(=O)Nc1ccc(OC)cc1OC,train,5,0,1,350823 +pos,POS-C009337,CCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)cc1OCc1cccc(C(F)(F)F)c1,train,8,0,1,303450 +pos,POS-C009338,CCOC(=O)c1nn(-c2ccc(F)cc2Cl)c(C)c1C(C)=O,train,13,0,2,456418 +pos,POS-C009339,CCOC(=O)c1nn(-c2cccc(Br)c2)c(=O)cc1OC,train,5,0,1,58590 +pos,POS-C009340,CCOC(=O)c1nn(-c2cccc(Br)c2)c(=O)cc1OCC(=O)NCc1ccccc1,train,5,0,1,331007 +pos,POS-C009341,CCOC(=O)c1nn(-c2cccc(OC)c2)c(-c2ccccc2)c1C(=O)c1ccccc1,train,8,0,1,383646 +pos,POS-C009342,CCOC(=O)c1nn(-c2cccc(OC)c2)c(C)c1C(C)=O,train,5,0,1,517859 +pos,POS-C009343,CCOC(=O)c1nn(-c2cccc(OC)c2)c2nnc(Cc3cccs3)c(=O)n12,train,5,0,1,244156 +pos,POS-C009344,CCOC(=O)c1nn(-c2ccccc2)c(=O)cc1NCCc1c[nH]c2ccccc12,train,8,0,1,351230 +pos,POS-C009346,CCOC(=O)c1nn(-c2ccccc2C)c(=O)cc1OCC(=O)Nc1ccc(Cl)c(Cl)c1,train,10,0,2,329831 +pos,POS-C009347,CCOC(=O)c1nn(-c2ccccc2C)c(=O)cc1OCc1cc(C)ccc1C,train,5,0,1,547091 +pos,POS-C009348,CCOC(=O)c1nn(-c2ccccc2Cl)c(=O)cc1OCC(=O)Nc1cc(C)ccc1OC,train,8,0,1,491762 +pos,POS-C009350,CCOC(=O)c1nn(-c2ccccc2F)c2nc(Nc3ccccc3)cc(=O)n12,train,8,0,1,275382 +pos,POS-C009351,CCOC(=O)c1nn(C)c2c1CN(C(=O)OC(C)(C)C)CC2,train,5,0,1,112589 +pos,POS-C009352,CCOC(=O)c1nnn2c1nc(N1CCCCC1)c1ccccc12,train,5,0,1,177407 +pos,POS-C009353,CCOC(=O)c1nnn2c1nc(SCC(N)=O)c1ccccc12,train,5,0,1,59798 +pos,POS-C009354,CCOC(=O)c1nnn2c1nc(Sc1nc3ccccc3[nH]1)c1ccccc12,train,5,0,1,239644 +pos,POS-C009355,CCOC(=O)c1oc2cc(NC(=O)c3ccccc3OC)ccc2c1C,train,8,0,1,538185 +pos,POS-C009356,CCOC(=O)c1oc2ccc(NC(=O)c3ccco3)cc2c1C,train,5,0,1,466336 +pos,POS-C009357,CCOC(=O)c1oc2cccc(OCC(O)CN3CCCCC3)c2c1C,train,8,0,1,484697 +pos,POS-C009358,CCOC(=O)c1oc2ccccc2c1NC(=O)C1CCCC1,train,5,0,1,468900 +pos,POS-C009360,CCOC(=O)c1oc2ccccc2c1NC(=O)c1cc(C)n(C)n1,train,13,0,2,168107 +pos,POS-C009363,CCOC(=O)c1sc(-c2ccc(OCC(C)C)c(C#N)c2)nc1C,train,10,0,2,217595 +pos,POS-C009364,CCOC(=O)c1sc(=Nc2ccc(OC)cc2)n(CCO)c1C,train,15,0,2,142939 +pos,POS-C009367,CCOC(=O)c1sc(C)c2c(=O)n(CC(=O)Nc3ccc(C)cc3)c(C)nc12,train,8,0,1,482886 +pos,POS-C009368,CCOC(=O)c1sc(C)c2c(=O)n(CCc3ccccc3)nnc12,train,8,0,1,168002 +pos,POS-C009369,CCOC(=O)c1sc(C)c2c(=O)n(Cc3ccccc3)c(C)nc12,train,8,0,1,210566 +pos,POS-C009370,CCOC(=O)c1sc(C)c2c(=O)n(Cc3ccccc3)cnc12,train,5,0,1,466685 +pos,POS-C009374,CCOC(=O)c1sc(NC(=O)C2CCCO2)c(C(N)=O)c1C,train,8,0,1,71920 +pos,POS-C009375,CCOC(=O)c1sc(NC(=O)CCCC(=O)O)nc1C,train,8,0,1,29658 +pos,POS-C009377,CCOC(=O)c1sc(NC(=O)CSc2ccccc2)cc1C,train,5,0,1,132707 +pos,POS-C009378,CCOC(=O)c1sc(NC(=O)CSc2nnnn2C)nc1C,train,5,0,1,16129 +pos,POS-C009379,CCOC(=O)c1sc(NC(=O)Cc2ccc(C)c(C)c2)cc1C,train,7,0,1,222786 +pos,POS-C009380,CCOC(=O)c1sc(NC(=O)NCC2CC2)nc1C,train,8,0,1,506063 +pos,POS-C009381,CCOC(=O)c1sc(NC(=O)[C@H](C(C)C)n2c(=O)[nH]c3ccccc3c2=O)nc1C,train,8,0,1,287942 +pos,POS-C009382,CCOC(=O)c1sc(NC(=O)c2c(OC)cccc2OC)cc1C,train,6,0,1,178177 +pos,POS-C009383,CCOC(=O)c1sc(NC(=O)c2ccc(N(C)C)cc2)nc1C,train,16,0,1,138780 +pos,POS-C009387,CCOC(=O)c1sc2nc(CN(C)C)nc(N(C)CCCN3CCN(C)CC3)c2c1C,train,8,0,1,347168 +pos,POS-C009389,CCOC(=O)c1sc2nc(CN3CCc4cc(OC)c(OC)cc4C3C)[nH]c(=O)c2c1C,train,8,0,1,356996 +pos,POS-C009391,CCOC(=O)c1sc2nc(SC)nc(-c3ccccc3)c2c1N,train,5,0,1,124272 +pos,POS-C009392,CCOC(=O)c1sc2nc(SC)nc(Nc3ccc(F)cc3)c2c1N,train,5,0,1,123732 +pos,POS-C009393,CCOC(=O)c1sc2nc3c(cc2c1NC(=O)CNCC(C)C)COC(C)(C)C3,train,8,0,1,325288 +pos,POS-C009394,CCOC(=O)c1sc2nc3n(c(=O)c2c1C)CCCCC3,train,5,0,1,99371 +pos,POS-C009395,CCOC(=O)c1sc2nccc(N(C)C)c2c1N=CN(C)C,train,16,0,2,106395 +pos,POS-C009396,CCOC(=O)c1sc2nccc3c2c1N=CN3c1ccccc1,train,10,0,2,157999 +pos,POS-C009397,CCOC(=O)c1sc2ncnc(-n3nc(C)cc3C)c2c1C,train,16,0,2,94118 +pos,POS-C009399,CCOC(=O)c1sc2ncnc(Nc3ccc(Cl)cc3)c2c1C,train,8,0,1,119998 +pos,POS-C009400,CCOC(=O)c1sc2ncnc(Nc3ccccc3OC)c2c1C,train,5,0,1,168017 +pos,POS-C009401,CCOC(=O)c1sc2nnc(SCC(=O)c3cccs3)n2c1C,train,5,0,1,59588 +pos,POS-C009403,CCOC(=O)n1nc(N)c2c1C(C)(C)N(C(=O)OC(C)(C)C)C2,train,21,0,1,460463 +pos,POS-C009405,CCOC(C)C(=O)NC1CCN(c2ccccc2)C1=O,train,5,0,1,105804 +pos,POS-C009406,CCOC(C)c1noc(CN2CCN(c3cncc(OC)c3)CC2)n1,train,8,0,1,195033 +pos,POS-C009407,CCOC(CC)C(=O)N1CCC2(CC1)CC2C(=O)O,train,5,0,1,78927 +pos,POS-C009410,CCOC1(C(=O)N2CC(OC(F)F)C2)CCCC1,train,10,0,1,506254 +pos,POS-C009411,CCOC1(C)CCN(C(=O)c2cc(N3CCOCC3)ccn2)CC1,train,8,0,1,236006 +pos,POS-C009412,CCOC1CC(CNC(=O)N(C)Cc2cccc(C)c2)(N2CCOCC2)C1,train,8,0,1,327039 +pos,POS-C009413,CCOC1CC(NC(=O)c2cccc(NC(=O)c3cccnc3)c2)C12CCCO2,train,8,0,1,339698 +pos,POS-C009414,CCOC1CC1C(=O)Nc1ccc(CCC(=O)O)cc1,train,5,0,1,104798 +pos,POS-C009415,CCOC1CC2(C1)CC2NC(=O)c1cccc(C(=O)O)c1,train,5,0,1,140936 +pos,POS-C009416,CCOC1CC2(CCN(S(=O)(=O)CCc3ccc4c(c3)CCO4)C2)C1,train,5,0,1,270994 +pos,POS-C009417,CCOC1CC2(CCN(c3nc(C(C)C)no3)C2)C1,train,5,0,1,78618 +pos,POS-C009419,CCOC1CCCN(S(=O)(=O)c2cc(F)ccc2NCCO)C1,train,8,0,1,112128 +pos,POS-C009420,CCOC1CCCN(c2ncc(C(=O)O)cc2Cl)C1,train,5,0,1,46525 +pos,POS-C009421,CCOC1CCNC(c2ccc(C(=O)OC)cc2)C1,train,8,0,1,109400 +pos,POS-C009423,CCOC1COCCC1NC(=O)c1cccn2c(=O)cc(C)nc12,train,16,0,1,183922 +pos,POS-C009425,CCOCC(=O)N1CC(n2c(C(C)C)nc3ccccc32)C1,train,8,0,1,470422 +pos,POS-C009427,CCOCC(=O)N1CCC(Oc2nccc(C(F)(F)F)n2)CC1,train,8,0,1,71169 +pos,POS-C009428,CCOCC(=O)N1CCC(Oc2ncccc2Br)C1,train,5,0,1,452036 +pos,POS-C009429,CCOCC(=O)N1CCCC(Cc2nc(-c3ccccc3F)no2)C1,train,8,0,1,224019 +pos,POS-C009431,CCOCC(=O)N1CCN(c2cc(=O)[nH]nc2-c2ccccc2)CC1,train,7,0,1,225915 +pos,POS-C009432,CCOCC(=O)N1CCN(c2ncnc3c2nnn3CC)CC1,train,5,0,1,77452 +pos,POS-C009433,CCOCC(=O)N1C[C@H](OC)C[C@H]1COc1cccnc1,train,8,0,1,110518 +pos,POS-C009435,CCOCC(=O)NCCN1CCN(S(C)(=O)=O)CC1,train,8,0,1,19386 +pos,POS-C009437,CCOCC(=O)Nc1cc(C)nn1-c1nc(=O)c2c([nH]1)CCC2,train,5,0,1,104026 +pos,POS-C009439,CCOCC1CCCN(C(=O)Nc2cnc(C(C)(C)C)nc2)C1,train,8,0,1,197224 +pos,POS-C009440,CCOCC1CCCN(C(=O)[C@H]2CCCC(=O)N2)C1,train,5,0,1,79040 +pos,POS-C009441,CCOCC1CCCN(C(=O)c2nc(C)c(C)[nH]c2=O)C1,train,8,0,1,112403 +pos,POS-C009443,CCOCC1CCN(C(=O)Nc2ccncc2Br)C1,train,8,0,1,452287 +pos,POS-C009446,CCOCCCNC(=O)C(Sc1ccccc1)c1ccccc1,train,10,0,1,263345 +pos,POS-C009447,CCOCCCNC(=O)C1CCN(c2nnc3c(Cl)cccn23)CC1,train,5,0,1,192174 +pos,POS-C009448,CCOCCCNC(=O)N1CC(c2nc(C)no2)C2(CCOCC2)C1,train,8,0,1,197307 +pos,POS-C009449,CCOCCCNC(=O)c1nnn(-c2ccc(C(F)(F)F)cc2)n1,train,8,0,1,65882 +pos,POS-C009450,CCOCCCNC(=S)NNC(=O)c1nn(C)cc1Cl,train,5,0,1,504701 +pos,POS-C009451,CCOCCCNCc1ccc(-c2ccc(Br)cc2)o1,train,5,0,1,141128 +pos,POS-C009452,CCOCCCNS(=O)(=O)c1cc(-c2cc(C)[nH]n2)sc1C,train,13,0,2,77015 +pos,POS-C009453,CCOCCCNc1ccc(-c2nnc(-c3ccc(C)cc3)o2)cn1,train,16,0,2,259980 +pos,POS-C009455,CCOCCN1C(=O)NC2c3cc(C)ccc3OC13CCCOC23,train,5,0,1,231165 +pos,POS-C009456,CCOCCN1C2CCC1CC(n1cc(Br)cn1)C2,train,8,0,1,77665 +pos,POS-C009457,CCOCCNS(=O)(=O)c1cccc(N(C)CC(=O)NC)n1,train,5,0,1,53159 +pos,POS-C009460,CCOCCOc1ccc(C(=O)NCCc2ccccc2)cc1,train,8,0,1,535330 +pos,POS-C009461,CCOCCOc1ccc(C(=O)NCc2cccnc2)cc1,train,8,0,1,180051 +pos,POS-C009463,CCOCCOc1ccccc1C(=O)Nc1ccccc1OC,train,5,0,1,222970 +pos,POS-C009464,CCOCCOc1ccccc1C(N)=O,train,5,0,1,16945 +pos,POS-C009466,CCOCCOc1ccccc1NC(=O)Nc1ccccc1,train,5,0,1,179971 +pos,POS-C009468,CCOCCSc1nnc(CNC(=O)c2ccc(F)cc2)o1,train,13,0,1,66082 +pos,POS-C009469,CCOCCn1c(-n2nc(C)c(C)c2C)nc2c1c(=O)[nH]c(=O)n2C,train,8,0,1,520763 +pos,POS-C009470,CCOCCn1c(=O)c2c(OCC)c(C)cnc2n(C)c1=O,train,13,0,1,459957 +pos,POS-C009472,CCOCCn1c(C2CCN(CCc3ccc(C(C)(C)C(=O)O)cc3)CC2)nc2ccccc21,train,11,0,1,400562 +pos,POS-C009473,CCOCCn1c(COc2ccc(Cl)cc2)nc2ccccc21,train,8,0,1,212439 +pos,POS-C009474,CCOCCn1c(N2CCCN(C)CC2)nc2ccccc21,train,13,0,1,195749 +pos,POS-C009475,CCOCCn1cc(-c2cnc3ccccc3n2)nn1,train,8,0,1,509782 +pos,POS-C009477,CCOCCn1ccc2c(OCC(=O)c3ccc(OC)cc3)cccc2c1=O,train,8,0,1,336946 +pos,POS-C009479,CCOCc1cc(OC)c(-c2ccc(C[C@H](NC(=O)c3c(F)cccc3F)C(=O)O)cc2)c(OC)c1,train,5,0,1,552090 +pos,POS-C009480,CCOCc1ccc(CNC(=O)CNC2CCNC23CCC3)cc1,train,8,0,1,271816 +pos,POS-C009481,CCOCc1ccccc1CNc1ccc2nc(C)nn2n1,train,5,0,1,139832 +pos,POS-C009482,CCOCc1nc2c(N)nc3ccccc3c2n1CC(C)(C)O,train,8,0,1,187809 +pos,POS-C009483,CCOCc1nnc(N2CCC(C3CCOC3)C2)n1CC(C)C,train,5,0,1,197741 +pos,POS-C009485,CCOCc1nnc(NC(=O)Cc2ccc(OC)c(OC)c2)s1,train,5,0,1,103468 +pos,POS-C009486,CCOCc1nnc(NC(=O)c2cccc(NC(=O)c3ccccc3)c2)s1,train,5,0,1,478616 +pos,POS-C009487,CCOCc1nnc(NS(=O)(=O)c2ccc(Cl)cc2)s1,train,5,0,1,12570 +pos,POS-C009491,CCOP(=O)(Cc1csc(N)n1)OCC,train,8,0,1,501879 +pos,POS-C009492,CCOP(=O)(O)OCC,train,5,0,1,424620 +pos,POS-C009493,CCOP(=O)(OCC)C(=Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)P(=O)(OCC)OCC,train,6,0,1,373206 +pos,POS-C009494,CCOP(=O)(OCC)C(C)C(=O)c1ccccc1,train,8,0,1,50837 +pos,POS-C009495,CCO[C@@H](Cc1ccc(OCCc2ccc(OS(C)(=O)=O)cc2)cc1)C(=O)O,train,4,0,1,294180 +pos,POS-C009496,CCO[C@@H](Cc1ccc(OCCn2c(C)ccc2-c2ccc(SC)cc2)cc1)C(=O)O,train,5,0,1,379729 +pos,POS-C009497,CCO[C@@H]1CCCC[C@H]1NC(=O)c1ncc(C)cc1C,train,8,0,1,520945 +pos,POS-C009498,CCO[C@@H]1CN(C(=O)c2coc(C(C)(C)C)n2)C[C@H]1CN,train,8,0,1,114340 +pos,POS-C009499,CCO[C@@H]1OC(=O)C[C@@H]1NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1ccc(N)c(Cl)c1)C(C)(C)C,train,5,0,1,371762 +pos,POS-C009500,CCO[C@H]1CCN(Cc2c(OC)cc(C)c3[nH]ccc23)[C@H](c2ccc(C(=O)O)cc2)C1,train,5,0,1,379831 +pos,POS-C009502,CCO[C@H]1CCN[C@H](c2ccc(C(=O)OC)cc2)C1,train,8,0,1,109416 +pos,POS-C009503,CCO[C@H]1CN(C2CCC(O)(c3ccc4c(c3)OCO4)CC2)C[C@@H]1NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1,train,14,0,1,403203 +pos,POS-C009504,CCOc1c(Br)ccc2c1sc1nc[nH]c(=O)c12,train,10,0,2,450896 +pos,POS-C009505,CCOc1c(C(=O)OC)sc2ccc(NC(=O)c3[nH]nc4c3CCc3ccccc3-4)cc12,train,5,0,1,363106 +pos,POS-C009507,CCOc1c(CNCC2CCCO2)cc(Br)cc1OC,train,16,0,1,109862 +pos,POS-C009508,CCOc1c(CNCc2ccco2)cc(Br)cc1OC,train,8,0,1,98135 +pos,POS-C009509,CCOc1c(Cl)cc(C(=O)NCC(c2ccco2)N2CCOCC2)cc1Cl,train,8,0,1,257951 +pos,POS-C009510,CCOc1c(Cl)cc(C(=O)Nc2nnc(C(C)C)s2)cc1Cl,train,8,0,1,62823 +pos,POS-C009513,CCOc1c(Cl)cc(Cl)cc1CNCc1cccnc1,train,8,0,1,513266 +pos,POS-C009515,CCOc1c(Cl)cccc1CC(=O)NC1CCc2nnn(C)c2C1,train,5,0,1,525274 +pos,POS-C009516,CCOc1c(F)cccc1C(=O)N1CCC(CN2CCN(C)CC2)CC1,train,8,0,1,300714 +pos,POS-C009518,CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CC(=O)NS(=O)(=O)c3ccccc3)cc1)C2,train,5,0,1,405532 +pos,POS-C009520,CCOc1c2c(c(OCC)c3ncccc13)CN(c1ccc(CS(=O)(=O)NC(=O)Cc3ccccc3OC)cc1C)C2=O,train,8,0,1,410481 +pos,POS-C009522,CCOc1cc(-c2nn3cnnc3s2)cc(OCC)c1OCC,train,5,0,1,100988 +pos,POS-C009523,CCOc1cc(-c2nnc(-c3ccco3)o2)cc(OCC)c1OCC,train,8,0,1,218034 +pos,POS-C009525,CCOc1cc(/C=N/NC(=O)c2ccc(Br)cc2)ccc1OC(=O)c1cccs1,train,5,0,1,303880 +pos,POS-C009527,CCOc1cc(/C=N/Nc2ccccc2C(=O)O)ccc1OCc1ccccc1,train,5,0,1,351032 +pos,POS-C009528,CCOc1cc(/C=N/n2nnnc2N)c(Br)cc1OC(C)=O,train,5,0,1,24911 +pos,POS-C009529,CCOc1cc(=O)[nH]cc1-c1ccc(CC(=O)Nc2cc(C(C)(C)C(F)(F)F)on2)c(F)c1,train,8,0,1,332618 +pos,POS-C009530,CCOc1cc(=O)n2c(c1C(=O)OCc1ccccc1F)CCCCC2,train,8,0,1,286697 +pos,POS-C009531,CCOc1cc(C(=O)N(C)CC2CCCCO2)ccc1OCC(=O)O,train,8,0,1,234384 +pos,POS-C009532,CCOc1cc(C(=O)N2CCC(N3CCN(C)CC3)CC2)ccc1N,train,8,0,1,481134 +pos,POS-C009533,CCOc1cc(C(=O)N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)c1ccccc1C(=O)N2C,train,5,0,1,416068 +pos,POS-C009534,CCOc1cc(C(=O)N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc2c(n1)N(S(C)(=O)=O)c1ccccc1C(=O)N2C,train,3,0,1,498621 +pos,POS-C009535,CCOc1cc(C(=O)N2CCC3(CCO3)CC2)ccc1C,train,8,0,1,191702 +pos,POS-C009536,CCOc1cc(C(=O)N2CCCC2)cc(OCC)c1OCC,train,8,0,1,195257 +pos,POS-C009537,CCOc1cc(C(=O)NC2=NCCS2)cc(OCC)c1OCC,train,8,0,1,464065 +pos,POS-C009539,CCOc1cc(C(=O)NC2CCCCC2C)cc(OCC)c1OCC,train,8,0,1,541036 +pos,POS-C009540,CCOc1cc(C(=O)NCC2CCCO2)cc(OCC)c1OCC,train,8,0,1,236598 +pos,POS-C009541,CCOc1cc(C(=O)NCCc2ccc3c(c2)CCCN3C)cc(OCC)c1OCC,train,8,0,1,381712 +pos,POS-C009542,CCOc1cc(C(=O)NCc2ccccn2)cc(OCC)c1OCC,train,7,0,1,264430 +pos,POS-C009543,CCOc1cc(C(=O)NCc2cncc(-c3ccsc3)c2)cc(OCC)c1OCC,train,9,0,1,547370 +pos,POS-C009544,CCOc1cc(C(=O)Nc2ccc(N3CCCS3(=O)=O)cc2)cc(OCC)c1OCC,train,8,0,1,343233 +pos,POS-C009547,CCOc1cc(C(=O)Nc2cccc(OC(F)F)c2)ncn1,train,5,0,1,59208 +pos,POS-C009548,CCOc1cc(C(=O)Nc2nc3c(C)cccc3s2)ncn1,train,5,0,1,88278 +pos,POS-C009550,CCOc1cc(C(=O)O)oc(=O)c1,train,5,0,1,438687 +pos,POS-C009551,CCOc1cc(C(=O)c2ccccc2OCC)c(OCC)cc1OC,train,8,0,1,484078 +pos,POS-C009552,CCOc1cc(C(=S)N2CCOCC2)cc(Cl)c1O,train,5,0,1,507722 +pos,POS-C009556,CCOc1cc(C(Nc2cc(C)ccn2)c2ccc3cccnc3c2O)ccc1OC,train,5,0,1,376658 +pos,POS-C009557,CCOc1cc(C)c(C(C)C)cc1S(=O)(=O)N1CCCc2ccccc21,train,8,0,1,488532 +pos,POS-C009558,CCOc1cc(C)c(S(=O)(=O)NCc2ccncc2)cc1C(C)C,train,7,0,1,231081 +pos,POS-C009559,CCOc1cc(C)ccc1S(=O)(=O)Nc1cccc2cccnc12,train,8,0,1,210657 +pos,POS-C009562,CCOc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc(Cl)c1OCC(=O)O,train,1,0,1,492201 +pos,POS-C009563,CCOc1cc(C2C3=C(CCCC3=O)Nc3nc(SCC)nn32)ccc1O,train,5,0,1,260336 +pos,POS-C009564,CCOc1cc(C2CC(=O)Nc3c2c(-c2ccccc2)nn3-c2nc(C)cc(C)n2)ccc1O,train,8,0,1,384757 +pos,POS-C009565,CCOc1cc(C2N=C(N)Nc3nc4ccccc4n32)ccc1O,train,8,0,1,168915 +pos,POS-C009566,CCOc1cc(C2NC(=O)N(C)C(C)=C2C(=O)OCC2CCCO2)cc(Cl)c1O,train,5,0,1,484113 +pos,POS-C009570,CCOc1cc(CNC(=O)NCc2ccnc(OCC)c2)ccn1,train,13,0,2,188578 +pos,POS-C009572,CCOc1cc(CNC(=O)c2ncnc3c2CCCC3)ccn1,train,8,0,1,181082 +pos,POS-C009573,CCOc1cc(CNC2CCC(C)CC2)ccc1OCC(=O)NC(C)(C)C,train,8,0,1,347089 +pos,POS-C009574,CCOc1cc(CNCC2CCCN2CC)cc(Cl)c1OC,train,8,0,1,196287 +pos,POS-C009575,CCOc1cc(CNCC2CCNCC2)cc(Br)c1OCC,train,5,0,1,471629 +pos,POS-C009577,CCOc1cc(CNCCc2ccccc2)cc(I)c1OCC#N,train,8,0,1,534452 +pos,POS-C009578,CCOc1cc(CNCc2ccccn2)cc(Cl)c1OCC,train,9,0,1,182109 +pos,POS-C009579,CCOc1cc(CNCc2ccco2)cc(Cl)c1OCC(N)=O,train,5,0,1,136851 +pos,POS-C009580,CCOc1cc(CNCc2ccco2)ccc1OCc1cccs1,train,5,0,1,257603 +pos,POS-C009582,CCOc1cc(CNc2ncn[nH]2)ccc1OCC(=O)NC(C)(C)C,train,8,0,1,195067 +pos,POS-C009583,CCOc1cc(CNc2nnnn2C)ccc1OCc1ccccc1,train,8,0,1,475011 +pos,POS-C009585,CCOc1cc(CO)ccc1OCC(=O)NC1CCCCC1,train,8,0,1,195273 +pos,POS-C009586,CCOc1cc(Cl)c(S(=O)(=O)n2ccnc2C)cc1Cl,train,8,0,1,23462 +pos,POS-C009589,CCOc1cc(F)ccc1NC(=O)C(C)N1C(=O)C2CCCCC2C1=O,train,8,0,1,261554 +pos,POS-C009590,CCOc1cc(N)c(Cl)cc1C(=O)NCC1CN(Cc2ccc(F)cc2)CCO1,train,16,0,1,542688 +pos,POS-C009591,CCOc1cc(N2CCC(N3CCCNC3=O)CC2)ncn1,train,8,0,1,112900 +pos,POS-C009592,CCOc1cc(N2CCC(O)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C,train,8,0,1,387352 +pos,POS-C009593,CCOc1cc(N2CCC(O)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)CCC(=O)N2C,train,5,0,1,389337 +pos,POS-C009594,CCOc1cc(N2CCCN(c3ccccn3)CC2)nc(C)n1,train,8,0,1,190859 +pos,POS-C009595,CCOc1cc(N2C[C@@H](OC)C[C@@H]2c2nnc(C)o2)ncn1,train,8,0,1,74191 +pos,POS-C009597,CCOc1cc(NC(=O)N2CCC(NC(=O)C3CC3)CC2)ccc1OC,train,5,0,1,270244 +pos,POS-C009598,CCOc1cc(NC(=O)c2ccc(C)c([N+](=O)[O-])c2)c(OCC)cc1NC(=O)c1ccccc1,train,5,0,1,376755 +pos,POS-C009600,CCOc1cc(NC(=O)c2ccccc2)c(OCC)cc1NC(=O)CCc1ccccc1,train,5,0,1,386259 +pos,POS-C009601,CCOc1cc(NC(=O)c2ccccc2)c(OCC)cc1NC(=O)c1ccccc1,train,5,0,1,365453 +pos,POS-C009603,CCOc1cc(NC2CCN(c3cnccn3)CC2)ncn1,train,8,0,1,107162 +pos,POS-C009604,CCOc1cc(NC[C@@H]2CC(=O)N(CCOC)[C@H]2c2cnn(C)c2)ncn1,train,8,0,1,235558 +pos,POS-C009605,CCOc1cc(Nc2nc(=O)[nH]nc2C)c(OCC)cc1NC(=O)c1ccccc1,train,8,0,1,542529 +pos,POS-C009606,CCOc1cc(OCC)cc(C(=O)NCCCN2CCOCC2)c1,train,7,0,1,236859 +pos,POS-C009607,CCOc1cc(OCC)cc(C(=O)Nc2ccccc2N2CCN(C(=O)c3ccccc3)CC2)c1,train,8,0,1,399039 +pos,POS-C009608,CCOc1cc(OCc2ccc(OC)cc2)ncc1Br,train,5,0,1,91857 +pos,POS-C009609,CCOc1cc(S(=O)(=O)NC2CC(C)(C)NC(C)(C)C2)c(OCC)cc1C,train,5,0,1,302158 +pos,POS-C009612,CCOc1cc(S(=O)(=O)NCCN2CCOCC2)c(OCC)cc1C,train,8,0,1,197037 +pos,POS-C009613,CCOc1cc(S(=O)(=O)n2cc(C)nc2-c2ccccc2)ccc1Cl,train,5,0,1,205724 +pos,POS-C009614,CCOc1cc([C@@H](CS(C)(=O)=O)N2C(=O)c3cccc(NC(C)=O)c3C2=O)ccc1OC,train,9,0,1,337734 +pos,POS-C009615,CCOc1cc([C@H](CS(C)(=O)=O)N2C(=O)c3cccc(NC(C)=O)c3C2=O)ccc1OC,train,5,0,1,337724 +pos,POS-C009616,CCOc1cc2c(cc1CNC(=O)N1CCC(CC(=O)NC3CCCC3)CC1)OC(C)C2,train,7,0,1,382505 +pos,POS-C009617,CCOc1cc2c(cc1CNC(=O)c1ccc(C(=O)O)o1)OC(C)C2,train,5,0,1,474097 +pos,POS-C009619,CCOc1cc2ncc(-c3cc(N)nc(F)c3)n2cc1S(=O)(=O)C(C)(C)C,train,5,0,1,220693 +pos,POS-C009622,CCOc1cc2nccc(N3C[C@H]4CN(C)C[C@H]4C3)c2cc1OCC,train,8,0,1,297816 +pos,POS-C009623,CCOc1cc2ncnc(NCc3c(F)cccc3Cl)c2cc1OCC,train,16,0,2,248087 +pos,POS-C009624,CCOc1ccc(-c2[nH]nc3nc(-c4cccc(OC)c4)cc(C(=O)O)c23)cc1,train,7,0,1,330614 +pos,POS-C009625,CCOc1ccc(-c2[nH]ncc2-c2ccc(OC)c(OC)c2)c(O)c1,train,8,0,1,253206 +pos,POS-C009628,CCOc1ccc(-c2cc(=O)n(CC(=O)c3ccccc3)cn2)cc1,train,5,0,1,277947 +pos,POS-C009629,CCOc1ccc(-c2cc(=O)n(Cc3ccccc3Cl)cn2)cc1,train,5,0,1,242769 +pos,POS-C009630,CCOc1ccc(-c2cc(C(=O)N(Cc3cccs3)C3CCS(=O)(=O)C3)no2)cc1,train,1,0,1,313365 +pos,POS-C009631,CCOc1ccc(-c2cc3c(=O)n(CC(=O)NCc4cccc(OC)c4)ncn3n2)cc1,train,8,0,1,352814 +pos,POS-C009632,CCOc1ccc(-c2cc3c(=O)n(CC4CCCC4)ccn3n2)cc1,train,5,0,1,289662 +pos,POS-C009633,CCOc1ccc(-c2cc3c(SCC#N)nccn3n2)cc1Cl,train,5,0,1,118840 +pos,POS-C009634,CCOc1ccc(-c2ccc(=O)n(CCNC(=O)C3c4ccccc4Oc4ccccc43)n2)cc1,train,5,0,1,497380 +pos,POS-C009635,CCOc1ccc(-c2ccc(=O)n(CCNC(=O)COc3ccc4c(c3)OCO4)n2)cc1,train,8,0,1,352594 +pos,POS-C009636,CCOc1ccc(-c2ccc(=O)n(CCNC(=O)Cc3noc4ccccc34)n2)cc1,train,8,0,1,491940 +pos,POS-C009638,CCOc1ccc(-c2ccc(=O)n(CCNC(=O)Nc3cc(C)ccc3OC)n2)cc1,train,8,0,1,356243 +pos,POS-C009639,CCOc1ccc(-c2ccc(=O)n(CCNC(=O)Nc3ccc(C(F)(F)F)cc3)n2)cc1,train,8,0,1,489609 +pos,POS-C009640,CCOc1ccc(-c2ccc(=O)n(CCNC(=O)c3ccco3)n2)cc1,train,8,0,1,533810 +pos,POS-C009641,CCOc1ccc(-c2ccc(=O)n(CCNS(=O)(=O)c3ccccc3C(F)(F)F)n2)cc1,train,8,0,1,308036 +pos,POS-C009642,CCOc1ccc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OCc5ccc(C)cn5)ccc43)cc2)cn1,train,10,0,1,417892 +pos,POS-C009644,CCOc1ccc(-c2ccc(SCCN3CCCCC3)nn2)cc1,train,8,0,1,267415 +pos,POS-C009645,CCOc1ccc(-c2ccc3nnc(SCC)n3n2)cc1,train,9,0,1,457842 +pos,POS-C009648,CCOc1ccc(-c2cccc(NS(=O)(=O)c3ccc(OC(F)(F)F)cc3)c2)nn1,train,8,0,1,241288 +pos,POS-C009649,CCOc1ccc(-c2cn(C)nc2-c2cc(OC)c(OC)c(OC)c2)cc1,train,8,0,1,317728 +pos,POS-C009650,CCOc1ccc(-c2cn(CC(=O)N3CCN(C)CC3)nn2)cc1F,train,8,0,1,186357 +pos,POS-C009652,CCOc1ccc(-c2csc(Nc3cc(C)ccn3)n2)cc1,train,8,0,1,168501 +pos,POS-C009657,CCOc1ccc(-c2nc(Cn3nnc(C(=O)Nc4ccccc4OC)c3C)c(C)o2)cc1,train,3,0,1,366757 +pos,POS-C009658,CCOc1ccc(-c2nc(NC(=O)C3CC3)sc2C)cc1,train,8,0,1,134837 +pos,POS-C009659,CCOc1ccc(-c2nn3c(-c4cccnc4)nnc3s2)cc1,train,5,0,1,119518 +pos,POS-C009660,CCOc1ccc(-c2nn3c(CN4CCCCC4)nnc3s2)cc1,train,8,0,1,184952 +pos,POS-C009661,CCOc1ccc(-c2noc(-c3c(O)c4cnn(-c5ccc(C)cc5)c4[nH]c3=O)n2)cc1,train,5,0,1,348763 +pos,POS-C009662,CCOc1ccc(-c2noc(CN(CC(N)=O)C(C)C)n2)cc1,train,8,0,1,149350 +pos,POS-C009663,CCOc1ccc(-c2noc(CNC(=O)OC(C)(C)C)n2)cn1,train,8,0,1,106838 +pos,POS-C009664,CCOc1ccc(-c2noc(CSc3nccn3-c3ccccc3)n2)cc1OC,train,8,0,1,486225 +pos,POS-C009665,CCOc1ccc(-c2noc(Cn3ccn4nc(-c5ccccc5C)cc4c3=O)n2)cc1OC,train,5,0,1,375239 +pos,POS-C009667,CCOc1ccc(-c2noc(N3CCC(C(=O)NCC4CCCO4)CC3)n2)cc1OC,train,8,0,1,345285 +pos,POS-C009668,CCOc1ccc(-c2noc([C@]34CNC[C@H]3COC4)n2)cc1,train,8,0,1,138393 +pos,POS-C009671,CCOc1ccc(-n2c(SCC(=O)NCC3CCCO3)nc3c(c2=O)SCC3)cc1,train,5,0,1,320222 +pos,POS-C009672,CCOc1ccc(-n2c([C@@H](C)N(Cc3cccnc3)C(=O)Cc3ccc(F)c(C(F)(F)F)c3)nc3ncccc3c2=O)cc1,train,24,0,1,498500 +pos,POS-C009677,CCOc1ccc(-n2ccnc(SCc3ccccc3F)c2=O)cc1,train,8,0,1,243450 +pos,POS-C009678,CCOc1ccc(-n2nc3c(=O)[nH]nc(-c4ccccc4)c3c2-c2ccccc2)cc1,train,6,0,1,550136 +pos,POS-C009679,CCOc1ccc(-n2nc3c(OCC)nnc(C)c3c2C)cc1,train,8,0,1,181061 +pos,POS-C009680,CCOc1ccc(-n2nc3ccc(N)c(Br)c3n2)cc1,train,5,0,1,58625 +pos,POS-C009681,CCOc1ccc(-n2ncc(C(=O)N3CCCC3)c2C)nn1,train,8,0,1,103789 +pos,POS-C009683,CCOc1ccc(-n2nnnc2CN2CCN(C(=O)COc3ccccc3F)CC2)cc1,train,5,0,1,339253 +pos,POS-C009684,CCOc1ccc(-n2nnnc2CN2CCN(C(=O)NC3CCCCC3)CC2)cc1,train,5,0,1,544033 +pos,POS-C009685,CCOc1ccc(-n2nnnc2CN2CCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)cc1,train,5,0,1,381227 +pos,POS-C009687,CCOc1ccc(/C=N/NC(=O)CN2CCCCC2)cc1OCC,train,7,0,1,236127 +pos,POS-C009688,CCOc1ccc(/C=N/NC(=O)c2csc(C)c2C)c(OCC)c1,train,8,0,1,224752 +pos,POS-C009689,CCOc1ccc(/C=N/c2nc3ccccc3n2CC)c(O)c1,train,8,0,1,473969 +pos,POS-C009690,CCOc1ccc(Br)cc1CNC1CN2CCC1CC2,train,8,0,1,150079 +pos,POS-C009691,CCOc1ccc(Br)cc1CNCC1CCNCC1,train,5,0,1,111980 +pos,POS-C009692,CCOc1ccc(Br)cc1CNCc1ccco1,train,8,0,1,65124 +pos,POS-C009693,CCOc1ccc(Br)cc1S(=O)(=O)N1CCN=C1C,train,5,0,1,27252 +pos,POS-C009694,CCOc1ccc(Br)cc1S(=O)(=O)NCCn1nc(-c2ccccc2)ccc1=O,train,5,0,1,281173 +pos,POS-C009696,CCOc1ccc(C(=O)CCC(=O)OCC(=O)c2ccc3c(c2)OCCO3)cc1,train,5,0,1,489990 +pos,POS-C009697,CCOc1ccc(C(=O)Cc2ccc(S(C)(=O)=O)cc2)cc1,train,5,0,1,173597 +pos,POS-C009698,CCOc1ccc(C(=O)Cn2nc3n(CCC(C)C)c(=O)c4sccc4n3c2=O)cc1,train,5,0,1,338285 +pos,POS-C009699,CCOc1ccc(C(=O)N(C)C2CCNCC2)cc1,train,5,0,1,110106 +pos,POS-C009700,CCOc1ccc(C(=O)N/N=C(\c2ccccc2)c2ccccn2)cc1,train,8,0,1,307060 +pos,POS-C009701,CCOc1ccc(C(=O)N2C3C=CCC2CC3)cc1OCC,train,7,0,1,531206 +pos,POS-C009702,CCOc1ccc(C(=O)N2CC(Cn3ccnc3C)C2)cn1,train,16,0,2,519381 +pos,POS-C009703,CCOc1ccc(C(=O)N2CC(N3CC4CCCC4C3)C2)cn1,train,8,0,1,233011 +pos,POS-C009704,CCOc1ccc(C(=O)N2CCC3(CC2)NC(=O)c2cccc(Cl)c2N3)cc1,train,8,0,1,487003 +pos,POS-C009705,CCOc1ccc(C(=O)N2CCN(c3nc(CN4CCCCC4)cs3)CC2)cc1,train,8,0,1,345099 +pos,POS-C009706,CCOc1ccc(C(=O)N2CCN(c3ncnc4c3nnn4C)CC2)cc1OCC,train,5,0,1,295800 +pos,POS-C009707,CCOc1ccc(C(=O)N2CCOC(c3cccc(F)c3)C2)cc1,train,8,0,1,479451 +pos,POS-C009708,CCOc1ccc(C(=O)NC(Cn2nccn2)c2ccccc2)cc1,train,8,0,1,254027 +pos,POS-C009711,CCOc1ccc(C(=O)NCC(=O)N2CCN3CCCC3C2)cc1OCC,train,8,0,1,484966 +pos,POS-C009712,CCOc1ccc(C(=O)NCC(O)(c2ccco2)C2CC2)cc1,train,5,0,1,222983 +pos,POS-C009713,CCOc1ccc(C(=O)NCC(OC)c2ccsc2)cc1OCC,train,5,0,1,475989 +pos,POS-C009716,CCOc1ccc(C(=O)NCCNC(=O)c2ccccn2)cc1Cl,train,8,0,1,170280 +pos,POS-C009717,CCOc1ccc(C(=O)NCCn2ncccc2=O)cc1OCC,train,8,0,1,183970 +pos,POS-C009718,CCOc1ccc(C(=O)NCc2cc(C)nc(N(C)C)n2)cc1,train,8,0,1,187990 +pos,POS-C009720,CCOc1ccc(C(=O)NCc2cccc(C(=O)O)c2)cc1,train,5,0,1,467612 +pos,POS-C009721,CCOc1ccc(C(=O)NCc2ccnc(N3CCCCC3)n2)cc1,train,5,0,1,265363 +pos,POS-C009722,CCOc1ccc(C(=O)NCc2cncc(-c3cccs3)c2)cn1,train,8,0,1,207216 +pos,POS-C009723,CCOc1ccc(C(=O)NCc2nc(OC)nc(N(C)C)n2)cc1,train,8,0,1,146810 +pos,POS-C009724,CCOc1ccc(C(=O)NN2C(=O)C3C4C=CC(C4)C3C2=O)cc1,train,5,0,1,210993 +pos,POS-C009725,CCOc1ccc(C(=O)Nc2c(C)ccn(C)c2=O)cc1,train,5,0,1,134887 +pos,POS-C009726,CCOc1ccc(C(=O)Nc2ccc(Oc3ccc(C)nn3)cc2)cc1,train,8,0,1,280304 +pos,POS-C009727,CCOc1ccc(C(=O)Nc2ccc3c(c2)CC(=O)N3)cc1OCC,train,5,0,1,253104 +pos,POS-C009728,CCOc1ccc(C(=O)Nc2ccc3c(c2)N(C(=O)C(C)C)CCC3)cc1,train,5,0,1,340854 +pos,POS-C009729,CCOc1ccc(C(=O)Nc2cccc(-c3cnc4n3CCC4)c2)cc1,train,6,0,1,311105 +pos,POS-C009730,CCOc1ccc(C(=O)Nc2cccc(-c3ncn[nH]3)c2)cc1OC,train,8,0,1,529258 +pos,POS-C009733,CCOc1ccc(C(=O)Nc2nc3cccnc3n2CC)cc1,train,8,0,1,171970 +pos,POS-C009737,CCOc1ccc(C(C)(C)C)cc1S(=O)(=O)Nc1ccncc1,train,8,0,1,186993 +pos,POS-C009739,CCOc1ccc(C(C)=O)cc1Cc1c(O)nc(SCc2cc(C(C)=O)ccc2OC)[nH]c1=O,train,8,0,1,494959 +pos,POS-C009740,CCOc1ccc(C(CN)c2c[nH]c3ccccc23)cc1OC,train,5,0,1,258828 +pos,POS-C009741,CCOc1ccc(C(CNC(=O)C(C)C)c2c[nH]c3ccccc23)cc1OC,train,5,0,1,357671 +pos,POS-C009742,CCOc1ccc(C(CNC(=O)CC(C)C)c2c[nH]c3ccccc23)cc1OC,train,5,0,1,370168 +pos,POS-C009743,CCOc1ccc(C(CNC(=O)c2ccc(Br)o2)c2c[nH]c3ccccc23)cc1OC,train,4,0,1,364241 +pos,POS-C009744,CCOc1ccc(C(CNC(=O)c2ccc(OC)cc2)c2c[nH]c3ccccc23)cc1OC,train,5,0,1,392335 +pos,POS-C009747,CCOc1ccc(C(CNC(=O)c2ccccc2OC)c2c[nH]c3ccccc23)cc1OC,train,8,0,1,392340 +pos,POS-C009748,CCOc1ccc(C(CNC(=O)c2ccco2)c2c[nH]c3ccccc23)cc1OC,train,5,0,1,365458 +pos,POS-C009749,CCOc1ccc(C(CNC(=O)c2cccs2)c2c[nH]c3ccccc23)cc1OC,train,5,0,1,365400 +pos,POS-C009750,CCOc1ccc(C(CO)N(C)S(=O)(=O)c2cccc3cnccc23)cc1,train,8,0,1,287216 +pos,POS-C009751,CCOc1ccc(C(Cc2ccccc2)NC(=O)c2ccncc2)cc1,train,8,0,1,334063 +pos,POS-C009752,CCOc1ccc(C(F)(F)F)cc1NC(=O)c1cccs1,train,5,0,1,57822 +pos,POS-C009753,CCOc1ccc(C)cc1S(=O)(=O)Nc1ccc2c(c1)CCC(=O)N2Cc1ccccc1,train,8,0,1,377248 +pos,POS-C009754,CCOc1ccc(C2(CNC(=O)NC3CCc4c(O)cccc43)CCOCC2)cc1,train,8,0,1,494209 +pos,POS-C009755,CCOc1ccc(C2(CNC(=O)c3c(C)nn(C(C)(C)C)c3C)CCOCC2)cc1,train,8,0,1,372321 +pos,POS-C009756,CCOc1ccc(C2(CNC(=O)c3ccn(C)n3)CCOCC2)cc1,train,8,0,1,267087 +pos,POS-C009757,CCOc1ccc(C2=CCN(c3cnn(C)c(=O)c3Cl)CC2)cc1,train,5,0,1,216053 +pos,POS-C009759,CCOc1ccc(C2C3=C(CCCC3=O)Nc3ncnn32)cc1,train,8,0,1,172175 +pos,POS-C009761,CCOc1ccc(C2NC(=O)NC(CN3CCSCC3)=C2C(=O)OC)cc1,train,5,0,1,267305 +pos,POS-C009762,CCOc1ccc(C=NNC(=O)c2ccc(C)nc2)cc1OC,train,8,0,1,175768 +pos,POS-C009763,CCOc1ccc(CC(=O)N(CC(F)(F)F)C2CCOCC2)cc1,train,8,0,1,186210 +pos,POS-C009764,CCOc1ccc(CC(=O)N2CC(C)C(c3nc(-c4cccnc4)no3)C2)cc1,train,8,0,1,338200 +pos,POS-C009765,CCOc1ccc(CC(=O)N2CCC(c3ccnn3C)CC2)cc1,train,8,0,1,266847 +pos,POS-C009768,CCOc1ccc(CC(=O)N2CCCC2c2nc(-c3ccccc3C)no2)cc1OCC,train,5,0,1,550678 +pos,POS-C009769,CCOc1ccc(CC(=O)N2CCN(Cc3nc(C)cs3)CC2)cc1,train,8,0,1,267017 +pos,POS-C009770,CCOc1ccc(CC(=O)N2C[C@H]3C[C@@H]2CC3NS(=O)(=O)c2cccs2)cc1,train,8,0,1,292666 +pos,POS-C009771,CCOc1ccc(CC(=O)NC2CCC(n3cccn3)CC2)cc1,train,8,0,1,266948 +pos,POS-C009773,CCOc1ccc(CC(=O)NCC(OCCO)c2ccsc2)cc1,train,5,0,1,475971 +pos,POS-C009775,CCOc1ccc(CC(=O)NCC2(OC)CCSCC2)cc1,train,5,0,1,471353 +pos,POS-C009776,CCOc1ccc(CC(=O)NCC2CCN(CCOC)CC2)cc1,train,5,0,1,272326 +pos,POS-C009777,CCOc1ccc(CC(=O)NCC2CN(c3ccc(Cl)cc3)C(=O)O2)cc1,train,5,0,1,538746 +pos,POS-C009778,CCOc1ccc(CC(=O)NCCc2nc3cccnc3n2C)cc1,train,8,0,1,260117 +pos,POS-C009780,CCOc1ccc(CC(=O)NCc2cc(-c3ccco3)cs2)cc1,train,5,0,1,250757 +pos,POS-C009782,CCOc1ccc(CC(=O)NCc2ccccc2)cc1OCC,train,8,0,1,535406 +pos,POS-C009783,CCOc1ccc(CC(=O)Nc2cc(-c3cccnc3)no2)cc1,train,8,0,1,207457 +pos,POS-C009784,CCOc1ccc(CC(=O)Nc2cc(-c3cn4nc(OC)ccc4n3)ccc2Cl)cc1,train,5,0,1,349687 +pos,POS-C009785,CCOc1ccc(CC(=O)Nc2ccc(N3CCCCC3=O)c(OC)c2)cc1,train,8,0,1,545842 +pos,POS-C009786,CCOc1ccc(CC(=O)Nc2ccc(N3CCCS3(=O)=O)cc2)cc1,train,8,0,1,479927 +pos,POS-C009787,CCOc1ccc(CC(=O)Nc2ccc3c(c2)CC(=O)N3C)cc1,train,5,0,1,252814 +pos,POS-C009789,CCOc1ccc(CC(=O)Nc2cccc(N3CCCC3=O)c2)cc1,train,8,0,1,483309 +pos,POS-C009790,CCOc1ccc(CC(=O)Nc2cccn3nc(C)nc23)cc1,train,5,0,1,172291 +pos,POS-C009792,CCOc1ccc(CC(=O)OCc2cc(-c3ccc4c(c3)OCO4)on2)cc1,train,8,0,1,486150 +pos,POS-C009793,CCOc1ccc(CCNC(=O)C2CCCN2C(=O)OCc2ccccc2)cc1OCC,train,8,0,1,495436 +pos,POS-C009795,CCOc1ccc(CN2CCC(NC(=O)NCc3ccco3)C2)cn1,train,8,0,1,231846 +pos,POS-C009799,CCOc1ccc(CN2CCN(S(=O)(=O)CC)CC2)cn1,train,8,0,1,78680 +pos,POS-C009801,CCOc1ccc(CNC(=O)C(C)n2nc3c(cc2=O)CCC3)cn1,train,5,0,1,225910 +pos,POS-C009802,CCOc1ccc(CNC(=O)C2CCCCN2C(=O)c2ccco2)cc1OC,train,5,0,1,488270 +pos,POS-C009803,CCOc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc4[nH]c(=O)sc4c3)CC2)cc1,train,5,0,1,339832 +pos,POS-C009804,CCOc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3cn(CC)cn3)CC2)cc1,train,8,0,1,299527 +pos,POS-C009805,CCOc1ccc(CNC(=O)CCc2cccc3[nH]ccc23)cc1,train,5,0,1,286991 +pos,POS-C009806,CCOc1ccc(CNC(=O)N2CCCC(C(=O)NC)C2)cc1F,train,8,0,1,192304 +pos,POS-C009807,CCOc1ccc(CNC(=O)N2CCCC(c3nc(C)no3)C2)cc1OC,train,8,0,1,269355 +pos,POS-C009809,CCOc1ccc(CNC(c2ccccc2)c2ccccc2)cc1,train,5,0,1,336893 +pos,POS-C009810,CCOc1ccc(CNCC2(c3ccccc3)CCCC2)cc1OC,train,8,0,1,491041 +pos,POS-C009811,CCOc1ccc(CNCC2CCCO2)cc1Br,train,8,0,1,75055 +pos,POS-C009815,CCOc1ccc(CNCc2ccc(C(=O)O)cc2)cc1Cl,train,10,0,2,170441 +pos,POS-C009816,CCOc1ccc(CNCc2ccc3c(c2)OCO3)cc1OCC,train,5,0,1,263447 +pos,POS-C009817,CCOc1ccc(CNCc2cccnc2)cc1Br,train,5,0,1,94816 +pos,POS-C009818,CCOc1ccc(CNS(=O)(=O)c2cc(C(=O)N3CCCC3)n(C)c2C)cc1,train,8,0,1,484584 +pos,POS-C009819,CCOc1ccc(CNc2cc(-n3ccnc3C)ncn2)cn1,train,8,0,1,518341 +pos,POS-C009821,CCOc1ccc(CNc2cccc3cccnc23)cc1OC,train,5,0,1,252351 +pos,POS-C009822,CCOc1ccc(CNc2nc(=O)cc(C)[nH]2)cc1OCC,train,8,0,1,145604 +pos,POS-C009823,CCOc1ccc(C[C@H]2NC(=O)CCSSC[C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)C([C@@H](C)O)NC(=O)[C@H]([C@@H](C)CC)NC2=O)cc1,train,8,0,1,421946 +pos,POS-C009825,CCOc1ccc(Cc2n[nH]c(NC3CCCC3)nc2=O)cc1,train,5,0,1,188136 +pos,POS-C009826,CCOc1ccc(Cc2nc(-c3cccc(-c4ccnn4C)c3)no2)cc1OCC,train,5,0,1,492332 +pos,POS-C009827,CCOc1ccc(Cl)c(C(=O)O)n1,train,5,0,1,438258 +pos,POS-C009828,CCOc1ccc(N(C)C(=O)C2CCCN2S(=O)(=O)c2cc(C(=O)OC)n(C)c2)cc1,train,7,0,1,323328 +pos,POS-C009830,CCOc1ccc(N(CC)C(=O)c2c(C)nn(C)c2C)cc1,train,8,0,1,470242 +pos,POS-C009831,CCOc1ccc(N2C(=O)C3C(c4ccccc4)N4CCCN4C3(c3ccccc3)C2=O)cc1,train,8,0,1,552912 +pos,POS-C009833,CCOc1ccc(N2C(=O)CC(N3CCCC4CCCCC43)C2=O)cc1,train,8,0,1,324046 +pos,POS-C009834,CCOc1ccc(N2C(=O)CC(N3CCCCC3CC)C2=O)cc1,train,5,0,1,268462 +pos,POS-C009836,CCOc1ccc(N2C=Nn3c(nnc3SC(C)C)C2)cc1,train,16,0,1,104267 +pos,POS-C009837,CCOc1ccc(N2CC(C(=O)Nc3nccs3)CC2=O)cc1,train,5,0,1,131140 +pos,POS-C009838,CCOc1ccc(N2CC(CNC(=O)NC(c3ccccc3)c3ccccc3)CC2=O)cc1,train,7,0,1,392706 +pos,POS-C009839,CCOc1ccc(N2CC(CNC(=O)NCc3ccc(OC)c(OC)c3)CC2=O)cc1,train,6,0,1,547908 +pos,POS-C009840,CCOc1ccc(N2CC(CNC(=O)Nc3ccc(C(F)(F)F)cc3)CC2=O)cc1,train,5,0,1,312603 +pos,POS-C009841,CCOc1ccc(N2CC(CNC(=O)c3ccccc3OCC)CC2=O)cc1,train,8,0,1,545826 +pos,POS-C009842,CCOc1ccc(N2CC(CNS(=O)(=O)c3ccccc3C(F)(F)F)CC2=O)cc1,train,6,0,1,538800 +pos,POS-C009844,CCOc1ccc(N2CC(NC(=O)NCCn3ccc4ccccc43)CC2=O)cc1,train,8,0,1,356179 +pos,POS-C009847,CCOc1ccc(N2CCn3c2nnc(C(=O)NCC2CCCO2)c3=O)cc1,train,5,0,1,263085 +pos,POS-C009850,CCOc1ccc(NC(=O)C(C)Sc2nnnn2C)cc1,train,5,0,1,47497 +pos,POS-C009851,CCOc1ccc(NC(=O)C(CC(C)C)NC(=O)c2nc(SCC)ncc2Cl)cc1,train,5,0,1,322692 +pos,POS-C009854,CCOc1ccc(NC(=O)C(Cc2ccccc2)NC(=O)c2nc(SC)ncc2Cl)cc1,train,5,0,1,351932 +pos,POS-C009855,CCOc1ccc(NC(=O)C(Cc2ccccc2)NC(=O)c2nc(SCC)ncc2Cl)cc1,train,8,0,1,366246 +pos,POS-C009856,CCOc1ccc(NC(=O)C2(c3cccs3)CCCC2)cc1,train,8,0,1,222629 +pos,POS-C009857,CCOc1ccc(NC(=O)C2=NN(c3ccccc3)C(=O)CC2)cc1OCC,train,5,0,1,315884 +pos,POS-C009860,CCOc1ccc(NC(=O)CC(C(=O)O)N2CCCCC2)cc1,train,9,0,1,192976 +pos,POS-C009862,CCOc1ccc(NC(=O)CC(C)n2nc(C)cc2C)cc1,train,8,0,1,470479 +pos,POS-C009864,CCOc1ccc(NC(=O)CC2Nc3ccccc3NC2=O)cc1,train,5,0,1,213739 +pos,POS-C009866,CCOc1ccc(NC(=O)CCc2ocnc2C(=O)O)cc1,train,8,0,1,457363 +pos,POS-C009867,CCOc1ccc(NC(=O)CN2CCC(C(F)(F)F)CC2)cc1,train,9,0,1,463536 +pos,POS-C009868,CCOc1ccc(NC(=O)CN2CCc3sccc3C2)cc1,train,16,0,2,524442 +pos,POS-C009871,CCOc1ccc(NC(=O)CSc2nnc(Cc3ccc(OC)cc3)n2C)cc1,train,8,0,1,318520 +pos,POS-C009872,CCOc1ccc(NC(=O)CSc2nnc3ccccn23)cc1,train,8,0,1,128147 +pos,POS-C009873,CCOc1ccc(NC(=O)Cc2cccc3ccccc23)cc1,train,5,0,1,482210 +pos,POS-C009875,CCOc1ccc(NC(=O)Cc2nnc3ccc(C(=O)Nc4ccccc4)cn23)cc1,train,8,0,1,350151 +pos,POS-C009876,CCOc1ccc(NC(=O)Cn2c(=O)nc(N3CCCC(C)C3)c3ccccc32)cc1,train,4,0,1,549362 +pos,POS-C009879,CCOc1ccc(NC(=O)N2C3CCC2CC(n2cc(C(C)(C)C)nn2)C3)cc1,train,8,0,1,345865 +pos,POS-C009880,CCOc1ccc(NC(=O)N2CC(Cn3cc(C)cn3)C2)cc1,train,8,0,1,187982 +pos,POS-C009881,CCOc1ccc(NC(=O)N2CC(N3CC4CCCC4C3)C2)cc1,train,8,0,1,270154 +pos,POS-C009882,CCOc1ccc(NC(=O)N2CCC(c3cccs3)CC2)cc1,train,8,0,1,475268 +pos,POS-C009883,CCOc1ccc(NC(=O)N2CCCC(Oc3ncccn3)C2)cc1,train,5,0,1,225839 +pos,POS-C009885,CCOc1ccc(NC(=O)N2CCN(Cc3ccsc3)CC2)cc1,train,5,0,1,227882 +pos,POS-C009887,CCOc1ccc(NC(=O)N2CCN(c3ncnc4c3nnn4C)CC2)cc1,train,3,0,1,226507 +pos,POS-C009889,CCOc1ccc(NC(=O)NCC(C)(C)c2ccsc2)cc1,train,8,0,1,186591 +pos,POS-C009890,CCOc1ccc(NC(=O)NCC(C)(O)c2ccccc2)cc1,train,5,0,1,224546 +pos,POS-C009892,CCOc1ccc(NC(=O)NCCc2ccc(C(C)=O)s2)cc1,train,8,0,1,180234 +pos,POS-C009893,CCOc1ccc(NC(=O)NCc2ccnc(-c3ccco3)c2)cc1,train,8,0,1,533750 +pos,POS-C009894,CCOc1ccc(NC(=O)NCc2nccc(N(C)C)n2)cc1,train,9,0,1,146701 +pos,POS-C009895,CCOc1ccc(NC(=O)c2cc3ccccc3cc2O)cc1,train,5,0,1,244228 +pos,POS-C009896,CCOc1ccc(NC(=O)c2cnc3n(c2=O)CCS3)cc1,train,5,0,1,90755 +pos,POS-C009897,CCOc1ccc(NC(=O)c2cncc(N3CCCC3)n2)cc1,train,8,0,1,180905 +pos,POS-C009898,CCOc1ccc(NC(=O)c2cnn(-c3ccccc3)c2NC(=O)c2ccccc2F)cc1,train,6,0,1,373985 +pos,POS-C009899,CCOc1ccc(NC(=O)c2oc3ccccc3c2C)c2cccnc12,train,8,0,1,305457 +pos,POS-C009900,CCOc1ccc(NC(=S)NNC(=O)c2cc(C)n(C)n2)cc1,train,5,0,1,514277 +pos,POS-C009901,CCOc1ccc(NC(=S)NNC(=S)NC2C=CCCC2)cc1,train,5,0,1,149704 +pos,POS-C009902,CCOc1ccc(NC(C)=O)cc1,train,16,0,1,3761 +pos,POS-C009903,CCOc1ccc(NC(C)=O)cc1S(=O)(=O)NCCc1c[nH]c2ccccc12,train,5,0,1,289984 +pos,POS-C009904,CCOc1ccc(NS(=O)(=O)c2cc(-c3[nH]ncc3C(=O)N(C)C)oc2C)cc1,train,5,0,1,260573 +pos,POS-C009905,CCOc1ccc(NS(=O)(=O)c2cc(C(=O)N3CCN(c4cccc(C)c4)C(C)C3)n[nH]2)cc1,train,8,0,1,369763 +pos,POS-C009906,CCOc1ccc(NS(=O)(=O)c2ccc3ncsc3c2)cc1,train,5,0,1,456585 +pos,POS-C009908,CCOc1ccc(Nc2nc(N)nc(CN3CC(C)CC(C)C3)n2)cc1,train,6,0,1,271505 +pos,POS-C009909,CCOc1ccc(Nc2nc(Nc3ccc(OCC)cc3)nc(N3CCOCC3)n2)cc1,train,6,0,1,358013 +pos,POS-C009910,CCOc1ccc(Nc2nc3ccccc3nc2Nc2ccc(OCC)cc2)cc1,train,5,0,1,493709 +pos,POS-C009911,CCOc1ccc(Nc2ncccc2C(=O)NCC(C)O)cc1,train,8,0,1,183272 +pos,POS-C009913,CCOc1ccc(OC(C)C(=O)NCCCn2ncccc2=O)cc1,train,8,0,1,531092 +pos,POS-C009914,CCOc1ccc(OCC(=O)N2CCC(n3cn[nH]c3=O)CC2)cc1,train,5,0,1,525957 +pos,POS-C009915,CCOc1ccc(OCC)c(NS(=O)(=O)c2c(C)sc(C)c2-c2cc(C)[nH]n2)c1,train,8,0,1,484426 +pos,POS-C009919,CCOc1ccc(OCC)c(S(=O)(=O)NCc2sc(C)nc2C)c1,train,8,0,1,520606 +pos,POS-C009920,CCOc1ccc(OCCSc2nc3ccccc3o2)cc1,train,8,0,1,169512 +pos,POS-C009921,CCOc1ccc(OCCSc2nnnn2-c2ccccc2)cc1,train,5,0,1,172406 +pos,POS-C009922,CCOc1ccc(OCCSc2nnnn2C2CCCCC2)cc1,train,8,0,1,526481 +pos,POS-C009925,CCOc1ccc(Oc2ccc(OCc3cc(F)ccc3F)cc2)c(N)c1,train,8,0,1,306623 +pos,POS-C009926,CCOc1ccc(Oc2nc(N(C)C)nc(N(C)C)n2)nn1,train,8,0,1,452663 +pos,POS-C009927,CCOc1ccc(S(=O)(=O)C2CS(=O)(=O)CC2N2CCN(c3ccccn3)CC2)cc1,train,8,0,1,323276 +pos,POS-C009928,CCOc1ccc(S(=O)(=O)N(C)Cc2ccccc2)cc1C(=O)O,train,5,0,1,178143 +pos,POS-C009930,CCOc1ccc(S(=O)(=O)N(C)Cc2cnn(CC)c2)cc1,train,8,0,1,108802 +pos,POS-C009933,CCOc1ccc(S(=O)(=O)N2CC(S(=O)(=O)c3nccn3C)C2)cc1C,train,5,0,1,146066 +pos,POS-C009936,CCOc1ccc(S(=O)(=O)N2CCC(n3nccn3)C2)cc1C,train,5,0,1,106771 +pos,POS-C009937,CCOc1ccc(S(=O)(=O)N2CCCC2c2ncc[nH]2)c(C)c1,train,8,0,1,145720 +pos,POS-C009938,CCOc1ccc(S(=O)(=O)N2CCOc3c2c(C)nn3C)cc1C,train,8,0,1,145947 +pos,POS-C009940,CCOc1ccc(S(=O)(=O)NC(=O)CC(C)(C)C)cc1,train,5,0,1,77629 +pos,POS-C009941,CCOc1ccc(S(=O)(=O)NC(C(=O)O)c2cnn(C)c2)cc1,train,5,0,1,69540 +pos,POS-C009943,CCOc1ccc(S(=O)(=O)NCC(c2ccsc2)n2nc(C)cc2C)cc1F,train,8,0,1,258469 +pos,POS-C009944,CCOc1ccc(S(=O)(=O)NCCCn2ccnc2)c(C)c1C,train,8,0,1,150909 +pos,POS-C009945,CCOc1ccc(S(=O)(=O)Nc2cc(F)cc(N3CCOCC3)c2)cc1C(=O)O,train,7,0,1,255384 +pos,POS-C009946,CCOc1ccc(S(=O)(=O)Nc2ccc(-c3cn4ccc(C)nc4n3)cc2)c(OCC)c1,train,7,0,1,353912 +pos,POS-C009948,CCOc1ccc(S(=O)(=O)Nc2cccc3cccnc23)cc1,train,8,0,1,466604 +pos,POS-C009949,CCOc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NC2CCCCC2)cc1,train,8,0,1,488233 +pos,POS-C009950,CCOc1ccc(S(=O)(=O)Nc2ccn3nccc3c2)cc1C,train,8,0,1,131145 +pos,POS-C009952,CCOc1ccc(S(=O)(=O)Nc2cnn(CC3CCOCC3)c2)cc1F,train,8,0,1,469937 +pos,POS-C009955,CCOc1ccc(S(=O)(=O)n2ccnc2CC)c2ccccc12,train,8,0,1,468105 +pos,POS-C009959,CCOc1ccc2c(=O)c(Oc3ccc(F)cc3)c(C)oc2c1C,train,5,0,1,478169 +pos,POS-C009961,CCOc1ccc2c(c1)C(C)=CC(C)(C)N2,train,5,0,1,74538 +pos,POS-C009962,CCOc1ccc2c(c1)C(NC(C)=O)C(=O)N2Cc1cccc(Cl)c1,train,5,0,1,248270 +pos,POS-C009963,CCOc1ccc2c(c1)C(c1ccc(OC)cc1)=NNC(c1ccc(C)cc1)=N2,train,7,0,1,364599 +pos,POS-C009964,CCOc1ccc2c(c1)CCN(c1ncnc3c1ncn3CC)C2,train,5,0,1,221905 +pos,POS-C009966,CCOc1ccc2c(c1)nc(SCC(=O)c1cccs1)n2C,train,8,0,1,127084 +pos,POS-C009967,CCOc1ccc2cc(-c3csc(CC#N)n3)c(=O)oc2c1,train,9,0,2,117529 +pos,POS-C009969,CCOc1ccc2cc(S(=O)(=O)N3CC(C)CC(C)C3)ccc2c1,train,8,0,1,480732 +pos,POS-C009971,CCOc1ccc2cc(S(=O)(=O)NCC3CCCO3)ccc2c1,train,8,0,1,185771 +pos,POS-C009972,CCOc1ccc2cc(S(=O)(=O)Nc3ccncc3)ccc2c1,train,5,0,1,466708 +pos,POS-C009974,CCOc1ccc2ccccc2c1/C=N/NC(=O)c1ccc(CC)cn1,train,8,0,1,311117 +pos,POS-C009975,CCOc1ccc2ccccc2c1C(=O)N1CCC(SCC(=O)OC)C1,train,8,0,1,539683 +pos,POS-C009977,CCOc1ccc2ccccc2c1C(=O)NC(C)Cc1ccoc1,train,5,0,1,285757 +pos,POS-C009979,CCOc1ccc2ccccc2c1C(=O)NCC(c1cccs1)N1CCOCC1,train,8,0,1,547320 +pos,POS-C009980,CCOc1ccc2ccccc2c1C(=O)NCC1(N2CCSCC2)CCOCC1,train,5,0,1,359206 +pos,POS-C009982,CCOc1ccc2ccccc2c1C(=O)NCCC1=CCCCC1,train,8,0,1,543029 +pos,POS-C009983,CCOc1ccc2ccccc2c1C(=O)NCc1cccnc1,train,8,0,1,246047 +pos,POS-C009984,CCOc1ccc2ccccc2c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O,train,8,0,1,313343 +pos,POS-C009985,CCOc1ccc2ccccc2c1C(=O)Nc1cc(C)ccn1,train,8,0,1,246031 +pos,POS-C009986,CCOc1ccc2ccccc2c1C(=O)Nc1cc(C)nn1-c1nc(=O)cc(CC)[nH]1,train,8,0,1,352760 +pos,POS-C009987,CCOc1ccc2ccccc2c1C(=O)Nc1cc2c(cc1F)N(C)S(=O)(=O)N2C,train,8,0,1,308275 +pos,POS-C009988,CCOc1ccc2ccccc2c1C(=O)Nc1ccc(N2CCCC2=O)c(OC)c1,train,8,0,1,365494 +pos,POS-C009989,CCOc1ccc2ccccc2c1C(=O)Nc1ccc(N2CCCCS2(=O)=O)cc1,train,5,0,1,353577 +pos,POS-C009990,CCOc1ccc2ccccc2c1C1NC(=S)NC(C)=C1C(N)=O,train,5,0,1,213500 +pos,POS-C009991,CCOc1ccc2ccccc2c1CNCC(O)c1ccccc1,train,5,0,1,316487 +pos,POS-C009993,CCOc1ccc2nc(C(=O)NC3CCCCCC3)cn2n1,train,5,0,1,149090 +pos,POS-C009995,CCOc1ccc2nc(N(CCCn3ccnc3)C(=O)c3ccco3)sc2c1,train,5,0,1,283403 +pos,POS-C009999,CCOc1ccc2nc(NC(=O)C(CC)c3ccccc3)sc2c1,train,5,0,1,534053 +pos,POS-C010000,CCOc1ccc2nc(NC(=O)CCCc3ccccc3)sc2c1,train,8,0,1,534080 +pos,POS-C010001,CCOc1ccc2nc(NC(=O)c3cc(C)nc(C4CC4)n3)sc2c1,train,5,0,1,211590 +pos,POS-C010003,CCOc1ccc2nc(NC(=O)c3ccnn3C)sc2c1,train,8,0,1,61998 +pos,POS-C010004,CCOc1ccc2nc(NC(=O)c3nc(C)cc(C)n3)sc2c1,train,5,0,1,128138 +pos,POS-C010005,CCOc1ccc2nc(NC(=O)c3ncnc(C)c3C)sc2c1,train,5,0,1,128128 +pos,POS-C010006,CCOc1ccc2nc(NC(N)=NS(C)(=O)=O)nc(C)c2c1,train,10,0,2,508178 +pos,POS-C010007,CCOc1ccc2nc(NCCN3CCOCC3)sc2c1,train,8,0,1,108440 +pos,POS-C010010,CCOc1ccc2nc(SCCN3CCOCC3)[nH]c2c1,train,16,0,1,108394 +pos,POS-C010011,CCOc1ccc2nc(SCc3nc4ccccc4[nH]3)sc2c1,train,5,0,1,162630 +pos,POS-C010014,CCOc1ccc2nnc(CNC(=O)CCc3cccc(C)c3)n2n1,train,8,0,1,474925 +pos,POS-C010015,CCOc1ccc2oc(C)c(C(=O)Nc3ccc(N(C)C(C)=O)cc3)c2c1,train,5,0,1,542143 +pos,POS-C010016,CCOc1cccc(-c2cc(C(=O)N/N=C/c3cccnc3)[nH]n2)c1,train,8,0,1,207931 +pos,POS-C010017,CCOc1cccc(-c2nn3c(-c4ccco4)nnc3s2)c1,train,5,0,1,84324 +pos,POS-C010019,CCOc1cccc(-c2noc(Cn3ccn4nc(-c5cccc(OC)c5)cc4c3=O)n2)c1,train,8,0,1,363292 +pos,POS-C010022,CCOc1cccc(C(=O)Nc2ccc(S(=O)(=O)NCC3CCCO3)cc2)c1,train,8,0,1,292796 +pos,POS-C010023,CCOc1cccc(C2CC(=O)Nc3cc(OC)c(OC)cc32)c1,train,8,0,1,257629 +pos,POS-C010024,CCOc1cccc(CC(=O)NC2CCC(=O)NC2(C)C)n1,train,8,0,1,150663 +pos,POS-C010027,CCOc1cccc(CNC(=O)c2nc(N3CCSCC3)c3cn(C)nc3n2)c1,train,8,0,1,293679 +pos,POS-C010029,CCOc1cccc(CNCCCSc2nnnn2C)c1,train,8,0,1,77397 +pos,POS-C010030,CCOc1cccc(CNCc2ccccn2)c1OCc1ccccc1,train,8,0,1,337509 +pos,POS-C010031,CCOc1cccc(CNc2nc3ccncc3n(C(C)C)c2=O)c1,train,8,0,1,260061 +pos,POS-C010033,CCOc1cccc(CNc2nn[nH]n2)c1OCc1ccccc1,train,8,0,1,177438 +pos,POS-C010034,CCOc1cccc(F)c1C#Cc1cn([C@@H]2O[C@H](CNS(N)(=O)=O)[C@@H](O)[C@H]2O)c2ncnc(N)c12,train,23,0,1,315448 +pos,POS-C010035,CCOc1cccc(N2CCN(C(=O)NC3CC3)CC2)n1,train,8,0,1,110989 +pos,POS-C010036,CCOc1cccc(N2CCN(c3nccc(OC)n3)CC2)n1,train,8,0,1,146445 +pos,POS-C010037,CCOc1cccc(NC(=O)C2CC(=O)N=C(N/N=C(\C)c3ccc(Cl)cc3)S2)c1,train,5,0,1,310319 +pos,POS-C010039,CCOc1cccc(NC(=O)NC2CCN(c3ccccn3)C2)c1,train,8,0,1,225250 +pos,POS-C010040,CCOc1cccc(NC(=O)c2cc3cnn(CC)c3nc2C)c1,train,8,0,1,218501 +pos,POS-C010041,CCOc1cccc(OCCN(C)C)c1C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1,train,8,0,1,539149 +pos,POS-C010042,CCOc1cccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(F)cc3)CC2)c1,train,5,0,1,539604 +pos,POS-C010046,CCOc1cccc2cc(C(N)=O)c(=Nc3ccc(-c4ccccc4)cc3)oc12,train,4,0,1,362334 +pos,POS-C010047,CCOc1cccc2sc(N(CCCN(C)C)C(=O)c3ccco3)nc12,train,8,0,1,262376 +pos,POS-C010048,CCOc1cccc2sc(N(CCCN3CCOCC3)C(=O)C3CCCCC3)nc12,train,8,0,1,360594 +pos,POS-C010049,CCOc1cccc2sc(N(CCn3nc(C)cc3C)C(=O)c3cccs3)nc12,train,5,0,1,313773 +pos,POS-C010052,CCOc1cccc2sc(NCCCn3ccnc3)nc12,train,8,0,1,101227 +pos,POS-C010055,CCOc1ccccc1-c1nc(-c2ccncn2)no1,train,8,0,1,58202 +pos,POS-C010056,CCOc1ccccc1-c1nn2c(-c3ccncc3)nnc2s1,train,8,0,1,119539 +pos,POS-C010057,CCOc1ccccc1-c1nn2c(CN3CCOCC3)nnc2s1,train,8,0,1,140231 +pos,POS-C010058,CCOc1ccccc1-c1nnc(COc2ccc3c(c2)OCO3)o1,train,13,0,2,472273 +pos,POS-C010059,CCOc1ccccc1-c1noc(CN2C(=O)C(C)Oc3ccccc32)n1,train,8,0,1,482148 +pos,POS-C010060,CCOc1ccccc1-c1noc(Cn2cnc3c(cnn3-c3ccc(CC)cc3)c2=O)n1,train,5,0,1,364141 +pos,POS-C010061,CCOc1ccccc1-n1ccnc(NCCc2ccc(Cl)cc2)c1=O,train,8,0,1,482352 +pos,POS-C010063,CCOc1ccccc1/C=N/NC(=O)Nc1ccc(OC)cc1,train,8,0,1,175830 +pos,POS-C010064,CCOc1ccccc1/C=N/NC(=O)c1cc2ccccc2nc1C,train,8,0,1,280086 +pos,POS-C010065,CCOc1ccccc1/C=N/NC(=O)c1ccc(Cl)s1,train,5,0,1,58847 +pos,POS-C010066,CCOc1ccccc1/C=N/NC(=O)c1sc(N)nc1C,train,8,0,1,67151 +pos,POS-C010067,CCOc1ccccc1C(=O)N(C)C1CN(c2ccccn2)C1,train,8,0,1,530549 +pos,POS-C010068,CCOc1ccccc1C(=O)N(C)Cc1nc(C(C)OCC(C)C)no1,train,8,0,1,270236 +pos,POS-C010069,CCOc1ccccc1C(=O)N(CN1CCCC1=O)c1cccc(C(F)(F)F)c1,train,5,0,1,486709 +pos,POS-C010070,CCOc1ccccc1C(=O)N(CN1CCCC1=O)c1ccccc1OC,train,8,0,1,317810 +pos,POS-C010073,CCOc1ccccc1C(=O)N1CCC(c2nc(C3CC3)n[nH]2)CC1,train,8,0,1,265469 +pos,POS-C010074,CCOc1ccccc1C(=O)N1CCC(c2nnc(-c3ccsc3)o2)CC1,train,8,0,1,285054 +pos,POS-C010076,CCOc1ccccc1C(=O)N1CCC(n2nc(C(F)(F)F)n(C)c2=O)CC1,train,8,0,1,530269 +pos,POS-C010077,CCOc1ccccc1C(=O)N1CCCC1C(=O)NC(C)c1cn(C)nc1C,train,5,0,1,324260 +pos,POS-C010078,CCOc1ccccc1C(=O)N1CCCC1C(=O)NCCc1ccc(O)cc1,train,7,0,1,545737 +pos,POS-C010079,CCOc1ccccc1C(=O)N1CCCC1C(=O)NCc1nc2ccccc2n1CC,train,8,0,1,549324 +pos,POS-C010082,CCOc1ccccc1C(=O)N1CCN(C(=O)c2cnc3sccn3c2=O)CC1,train,5,0,1,283450 +pos,POS-C010084,CCOc1ccccc1C(=O)N1CCN(CC(O)C2CC2)CC1,train,8,0,1,477209 +pos,POS-C010085,CCOc1ccccc1C(=O)N1CCN(Cc2nc(C(C)C)no2)CC1,train,8,0,1,269258 +pos,POS-C010086,CCOc1ccccc1C(=O)N1CCN(c2nccn2-c2ccccc2F)CC1,train,8,0,1,335721 +pos,POS-C010087,CCOc1ccccc1C(=O)N1CCOC2CCCCC21,train,8,0,1,191710 +pos,POS-C010088,CCOc1ccccc1C(=O)N1CCSC(c2cccs2)CC1,train,8,0,1,530783 +pos,POS-C010089,CCOc1ccccc1C(=O)N1CCc2c(cccc2S(=O)(=O)NC)C1,train,8,0,1,479850 +pos,POS-C010091,CCOc1ccccc1C(=O)NC(C)Cc1cc2ccccc2o1,train,8,0,1,285738 +pos,POS-C010092,CCOc1ccccc1C(=O)NCC(=O)N1CCC(c2nncn2CC)CC1,train,8,0,1,298255 +pos,POS-C010093,CCOc1ccccc1C(=O)NCC(=O)NC1CC(c2ccccc2)C1,train,5,0,1,487729 +pos,POS-C010094,CCOc1ccccc1C(=O)NCC(C)(C)c1ccsc1,train,8,0,1,185341 +pos,POS-C010095,CCOc1ccccc1C(=O)NCC(C)(O)c1cc2ccccc2o1,train,5,0,1,285909 +pos,POS-C010096,CCOc1ccccc1C(=O)NCC(c1ccc(OC)cc1)c1c[nH]c2ccccc12,train,5,0,1,385103 +pos,POS-C010098,CCOc1ccccc1C(=O)NCC1(c2cccs2)CC1,train,5,0,1,177943 +pos,POS-C010102,CCOc1ccccc1C(=O)NCCc1nc(-c2ccco2)cn1C,train,8,0,1,256447 +pos,POS-C010103,CCOc1ccccc1C(=O)NCCn1nc(-c2ccncc2)c2c1CCCC2,train,8,0,1,356012 +pos,POS-C010104,CCOc1ccccc1C(=O)NCc1cc(-c2ccncc2)nn1C,train,7,0,1,254040 +pos,POS-C010106,CCOc1ccccc1C(=O)NN1C(=O)C2CC=CCC2C1=O,train,5,0,1,171718 +pos,POS-C010107,CCOc1ccccc1C(=O)Nc1cc(N2CCCS2(=O)=O)ccc1OC,train,8,0,1,259392 +pos,POS-C010108,CCOc1ccccc1C(=O)Nc1ccc(-c2ccn[nH]2)cc1,train,8,0,1,207072 +pos,POS-C010109,CCOc1ccccc1C(=O)Nc1ccc(-n2c(C)nc3ncccc3c2=O)cc1,train,6,0,1,349377 +pos,POS-C010110,CCOc1ccccc1C(=O)Nc1ccc(C)c(N2CCCC2=O)c1,train,8,0,1,483366 +pos,POS-C010111,CCOc1ccccc1C(=O)Nc1ccc2c(c1)CCCN2C(=O)C1CC1,train,8,0,1,337636 +pos,POS-C010112,CCOc1ccccc1C(=O)Nc1cccc(-n2c(C)nc3ccccc3c2=O)c1,train,7,0,1,548624 +pos,POS-C010113,CCOc1ccccc1C(=O)Nc1cccc(NC(=O)C2CC2)c1C,train,8,0,1,483317 +pos,POS-C010117,CCOc1ccccc1C1C=C(C(=O)O)Nc2c(C(=O)Nc3cccc(C)c3)cnn21,train,5,0,1,491948 +pos,POS-C010118,CCOc1ccccc1C1SCC(=O)N1c1nccs1,train,8,0,1,61538 +pos,POS-C010119,CCOc1ccccc1CCC(=O)N1CC(OC)CC1C(=O)OC,train,8,0,1,531619 +pos,POS-C010121,CCOc1ccccc1CCNC(=O)C1CCc2nc(C)nn2C1,train,7,0,1,476445 +pos,POS-C010122,CCOc1ccccc1CN1CCN(c2ccc(Cl)cc2)CC1,train,8,0,1,261232 +pos,POS-C010124,CCOc1ccccc1CNC(=O)C1CCN(S(=O)(=O)c2ccc3[nH]c(=O)ccc3c2)CC1,train,5,0,1,368173 +pos,POS-C010127,CCOc1ccccc1CNC(=O)N1CCCOC(C)C1,train,8,0,1,152460 +pos,POS-C010129,CCOc1ccccc1CNC(=O)[C@H]1C[C@@H](C)[C@H](C(=O)O)O1,train,5,0,1,147563 +pos,POS-C010130,CCOc1ccccc1CNC1CCN(c2ccc(C(=O)NC3CC3)cn2)C1,train,8,0,1,343340 +pos,POS-C010132,CCOc1ccccc1CNc1ccc(NC(=O)c2ccco2)c(OC)c1,train,8,0,1,542153 +pos,POS-C010135,CCOc1ccccc1N1CCN(C(=O)[C@H]2CCCC(=O)N2)CC1,train,5,0,1,233216 +pos,POS-C010136,CCOc1ccccc1N1CCN(c2ncncc2-c2nc(-c3cccs3)no2)CC1,train,8,0,1,334767 +pos,POS-C010137,CCOc1ccccc1N=Nc1c(C)[nH]n(-c2nc(-c3ccccc3)cs2)c1=O,train,10,0,1,541557 +pos,POS-C010140,CCOc1ccccc1NC(=O)CN1CCC(NC(=O)c2ccoc2C)CC1,train,8,0,1,323119 +pos,POS-C010141,CCOc1ccccc1NC(=O)CN1CCC(c2nnc(-c3ccc(F)cc3)o2)CC1,train,4,0,1,354624 +pos,POS-C010142,CCOc1ccccc1NC(=O)Cc1ccc(-c2ccccc2)cc1,train,8,0,1,333124 +pos,POS-C010143,CCOc1ccccc1NC(=O)Cc1csc2nc(-c3ccc(OC)c(OC)c3)cn12,train,7,0,1,352485 +pos,POS-C010144,CCOc1ccccc1NC(=O)Cn1c(=O)nc(-c2ccccc2F)c2cc(Cl)ccc21,train,8,0,1,493447 +pos,POS-C010145,CCOc1ccccc1NC(=O)Cn1cnc2c(cnn2C)c1=O,train,5,0,1,132003 +pos,POS-C010146,CCOc1ccccc1NC(=O)Cn1nc(C(F)(F)F)n(C)c1=O,train,8,0,1,63636 +pos,POS-C010150,CCOc1ccccc1NC(=O)N(Cc1ccco1)C1CCOCC1,train,5,0,1,264438 +pos,POS-C010151,CCOc1ccccc1NC(=O)N1CC(C)C(c2nc(-c3cccnc3)no2)C1,train,8,0,1,487606 +pos,POS-C010152,CCOc1ccccc1NC(=O)N1CC2CN(S(=O)(=O)c3ccc(C)cc3)CC(C1)O2,train,8,0,1,342281 +pos,POS-C010153,CCOc1ccccc1NC(=O)N1CCC(N2CCC(OC)C2)CC1,train,8,0,1,271963 +pos,POS-C010154,CCOc1ccccc1NC(=O)N1CCC(Oc2ccc(C)cn2)C1,train,8,0,1,262268 +pos,POS-C010155,CCOc1ccccc1NC(=O)N1CCC(n2cc(COC)nn2)C1,train,5,0,1,191470 +pos,POS-C010157,CCOc1ccccc1NC(=O)N1CCN(c2ccc(Nc3cccnc3)nn2)CC1,train,8,0,1,340237 +pos,POS-C010158,CCOc1ccccc1NC(=O)NCC1(O)CSCCSC1,train,5,0,1,460244 +pos,POS-C010159,CCOc1ccccc1NC(=O)NCC1CC(=O)N(c2ccc(Cl)cc2)C1,train,5,0,1,286130 +pos,POS-C010160,CCOc1ccccc1NC(=O)NCCC(CCO)c1cccs1,train,8,0,1,231089 +pos,POS-C010163,CCOc1ccccc1NC(=O)NCc1ccc(-c2ccnn2C)o1,train,8,0,1,219201 +pos,POS-C010164,CCOc1ccccc1NC(=O)Nc1cn(CC)c2ccccc12,train,5,0,1,256059 +pos,POS-C010166,CCOc1ccccc1NC(=O)c1cc(C2CCOCC2)ncn1,train,8,0,1,221272 +pos,POS-C010167,CCOc1ccccc1NC(=O)c1ccc(OCC(=O)Nc2ccccc2C(C)C)cc1,train,8,0,1,386264 +pos,POS-C010169,CCOc1ccccc1NC(=O)c1cccc(NS(=O)(=O)c2ccc(C#N)cc2)c1,train,8,0,1,330637 +pos,POS-C010170,CCOc1ccccc1NC(=O)c1ccccc1C(=O)c1ccccc1,train,5,0,1,330911 +pos,POS-C010171,CCOc1ccccc1NC(=O)c1ccccc1NS(=O)(=O)C1CC1,train,5,0,1,217976 +pos,POS-C010172,CCOc1ccccc1NC(=O)c1cn(CC(=O)O)nn1,train,5,0,1,42469 +pos,POS-C010175,CCOc1ccccc1OCC(=O)N/N=C/c1c(C)n(Cc2ccccc2)c2ccccc12,train,8,0,1,392026 +pos,POS-C010176,CCOc1ccccc1OCC(=O)N/N=C1\N=C(N)c2ccccc21,train,16,0,2,529300 +pos,POS-C010177,CCOc1ccccc1OCCCCCc1c(C)n[nH]c1C,train,16,0,2,234714 +pos,POS-C010178,CCOc1ccccc1OCCN[C@H](C)Cc1ccc(OC)c(S(N)(=O)=O)c1,train,16,0,1,299079 +pos,POS-C010179,CCOc1ccccc1O[C@H](c1ccccc1)[C@H]1CNCCO1,train,16,0,1,535296 +pos,POS-C010181,CCOc1ccccc1S(=O)(=O)N1CCC(Oc2ncc(F)cn2)CC1,train,5,0,1,179432 +pos,POS-C010182,CCOc1ccccc1S(=O)(=O)N1CCCC(c2cnn(C)c2)C1,train,8,0,1,190487 +pos,POS-C010183,CCOc1ccccc1S(=O)(=O)NCC1CCN(c2ccccn2)CC1,train,8,0,1,535913 +pos,POS-C010184,CCOc1ccccc1S(=O)(=O)NCCn1ccn2nccc12,train,8,0,1,100946 +pos,POS-C010185,CCOc1ccccc1S(=O)(=O)NCc1cc(C2CC2)n(C)n1,train,8,0,1,145891 +pos,POS-C010187,CCOc1ccccc1S(=O)(=O)Nc1cccc(-c2nc3cccnc3s2)c1C,train,8,0,1,307300 +pos,POS-C010188,CCOc1ccccc1S(=O)(=O)Nc1cnc2ccnn2c1,train,5,0,1,62119 +pos,POS-C010189,CCOc1cccnc1C(=O)N1CCC(Cc2ccncc2)C1,train,8,0,1,530460 +pos,POS-C010190,CCOc1cccnc1N1CCN(c2cc(C)ncn2)CC1,train,8,0,1,146299 +pos,POS-C010191,CCOc1ccn(-c2ccc(F)cc2)c(=O)c1C(=O)Nc1ccc(Oc2ccnc(N)c2Cl)c(F)c1,train,8,0,1,373390 +pos,POS-C010192,CCOc1ccnc(NC2CCC(C(N)=O)CC2)n1,train,8,0,1,51426 +pos,POS-C010194,CCOc1ccnc2c1c(=O)n(CC(=O)Nc1ccccc1F)c(=O)n2C,train,5,0,1,206700 +pos,POS-C010196,CCOc1ccncc1S(=O)(=O)N1CCCN(C(C)=O)CC1,train,8,0,1,455322 +pos,POS-C010197,CCOc1cn(-c2ccc(F)cc2)nc1C(=O)N1CCN(C(=O)c2ccco2)CC1,train,8,0,1,310732 +pos,POS-C010198,CCOc1cn(-c2ccc(F)cc2)nc1C(=O)NCC1CCCO1,train,8,0,1,179409 +pos,POS-C010199,CCOc1cn(-c2ccc(F)cc2)nc1C(=O)NCc1cccs1,train,10,0,1,522650 +pos,POS-C010203,CCOc1cn(C)c(C(=O)NCCc2ccc(F)cc2)cc1=O,train,7,0,1,174779 +pos,POS-C010205,CCOc1cn(C)c(C(=O)Nc2ccccc2CC)cc1=O,train,8,0,1,179932 +pos,POS-C010206,CCOc1cn2c(cc1=O)C(=O)N(CCNC(=O)c1ccccc1C)CC2,train,8,0,1,289943 +pos,POS-C010207,CCOc1cnc(-c2noc(C3(O)CCCCC3)n2)cn1,train,8,0,1,72357 +pos,POS-C010211,CCOc1coc(C(=O)Nc2cc(C)ccc2OC)cc1=O,train,5,0,1,132957 +pos,POS-C010212,CCOc1nc(-c2ccccc2)ccc1-c1noc(-c2ccco2)n1,train,8,0,1,240331 +pos,POS-C010213,CCOc1nc(C(=O)N(CC)c2ccc(Br)cn2)co1,train,8,0,1,40998 +pos,POS-C010214,CCOc1nc(C(=O)N2CCCC3(C=Cc4ccccc4O3)C2)co1,train,8,0,1,252944 +pos,POS-C010215,CCOc1nc(NC(=O)Cc2cc(OC)ccc2OC)cc(N)c1C#N,train,5,0,1,219321 +pos,POS-C010216,CCOc1nc(NCc2cc(C)nc(N3CCCC3)c2)ncc1Cl,train,8,0,1,185954 +pos,POS-C010217,CCOc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2OC)nc2[nH]ccc12,train,8,0,1,290787 +pos,POS-C010218,CCOc1nc(SCCOc2ccccc2)nc(N(C)C)n1,train,8,0,1,106495 +pos,POS-C010219,CCOc1nc2c(c(-c3ccccc3)c1C#N)Cc1ccccc1-2,train,5,0,1,303605 +pos,POS-C010221,CCOc1nc2ccc(C(=O)NCC3CCCO3)cc2[nH]1,train,5,0,1,103207 +pos,POS-C010222,CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nc(=O)o[nH]2)cc1,train,16,0,1,373799 +pos,POS-C010224,CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,train,16,0,1,554612 +pos,POS-C010226,CCOc1nc2cccc(C(=O)OCc3oc(=O)oc3C)c2n1Cc1ccc(-c2ccccc2-c2nc(=O)o[nH]2)cc1,train,16,0,1,405121 +pos,POS-C010228,CCOc1ncc(C)c2c1[C@H](c1ccc(C#N)cc1OC)C(C(N)=O)=C(C)N2,train,8,0,1,313807 +pos,POS-C010230,CCOc1ncc(NC(=O)c2ccc(OC)c(OC)c2)c(N(C)C)n1,train,8,0,1,526017 +pos,POS-C010231,CCOc1ncc(NC(=O)c2ccc(Oc3ncccn3)cc2)c(OCC)n1,train,8,0,1,250385 +pos,POS-C010232,CCOc1ncc(NS(=O)(=O)Cc2ccccc2F)cn1,train,8,0,1,41760 +pos,POS-C010233,CCOc1nccc(C)c1C(=O)O,train,8,0,1,440544 +pos,POS-C010236,CCOc1ncccc1C(=O)N1CC2CN(c3ccc(C4CC4)nn3)CC2C1,train,8,0,1,320565 +pos,POS-C010237,CCOc1ncccc1C(=O)N1CCC(Oc2ccc(C)nn2)C1,train,8,0,1,469447 +pos,POS-C010239,CCOc1ncccc1C(=O)N1CCN(C(=O)c2cccnc2OCC)C(C)C1,train,1,0,1,322158 +pos,POS-C010242,CCOc1ncccc1C(=O)Nc1c(C)nc2scc(C)n2c1=O,train,8,0,1,128458 +pos,POS-C010244,CCOc1ncccc1CN(C)C(=O)C1(c2ccccc2)CC1,train,8,0,1,259010 +pos,POS-C010245,CCOc1ncccc1CN(C)C(=O)CC1CCN(C(C)=O)CC1,train,8,0,1,236119 +pos,POS-C010246,CCOc1ncccc1CN(C)C(=O)Cc1c(C)noc1C,train,8,0,1,145560 +pos,POS-C010248,CCOc1ncccc1CN(C)C(=O)c1ccc(Br)o1,train,8,0,1,62670 +pos,POS-C010249,CCOc1ncccc1CN(C)C(=O)c1ccc(OC)nc1,train,8,0,1,138596 +pos,POS-C010252,CCOc1ncccc1CN(C)C(=O)c1ccc2ccccc2n1,train,8,0,1,249279 +pos,POS-C010254,CCOc1ncccc1CN(C)S(=O)(=O)c1cccnc1,train,8,0,1,69238 +pos,POS-C010255,CCOc1ncccc1CNC(=O)C1(c2ccc(OC)cc2)CC1,train,8,0,1,259166 +pos,POS-C010256,CCOc1ncccc1CNC(=O)C1CCc2nc(C)[nH]c2C1,train,8,0,1,188092 +pos,POS-C010257,CCOc1ncccc1CNC(=O)N1CCNC(=O)C1C,train,5,0,1,75881 +pos,POS-C010259,CCOc1ncccc1CNC(=O)c1cc(F)ccc1Cl,train,8,0,1,512628 +pos,POS-C010260,CCOc1ncccc1CNC(=O)c1n[nH]c2c1CCCC2,train,8,0,1,519535 +pos,POS-C010262,CCOc1ncccc1CNS(=O)(=O)Cc1ccccc1,train,8,0,1,99321 +pos,POS-C010263,CCOc1ncccc1NC(=O)N1CCN(CC(F)(F)F)C(C)C1,train,16,0,1,107994 +pos,POS-C010264,CCOc1ncccc1NC(=O)N1CCn2nc(C(C)(C)C)cc2C1,train,8,0,1,233788 +pos,POS-C010265,CCOc1ncccc1NC(=O)c1cnn2ccc(C)nc12,train,8,0,1,512958 +pos,POS-C010267,CCOc1nccn2c(CNC(=O)C3(c4cccs4)CCCC3)nnc12,train,8,0,1,222255 +pos,POS-C010268,CCOc1nccn2c(CNC(=O)c3ccc(C(C)=O)cc3)nnc12,train,13,0,1,169042 +pos,POS-C010269,CCOc1nccnc1N1CCC(N(C)C(=O)c2ccnn2C)C1,train,8,0,1,149800 +pos,POS-C010272,CCOc1nccnc1N1CCC(NS(=O)(=O)c2cccnc2)C1,train,8,0,1,104215 +pos,POS-C010273,CCOc1nccnc1NC1CCN(C(=O)Cc2cccs2)CC1,train,9,0,1,188249 +pos,POS-C010275,CCOc1ncnc2c1CN(CCc1cnn(CC)c1)CC2,train,8,0,1,151275 +pos,POS-C010276,CCOc1nn(-c2ncc(CC)cn2)c(C)c1Oc1ccccc1Br,train,8,0,1,212253 +pos,POS-C010278,CCOc1nn(CC)cc1C(=O)N1CCN(C(=O)c2ccco2)CC1,train,8,0,1,526001 +pos,POS-C010279,CCOc1nn(CC)cc1C(=O)N1CCN(c2ccccc2OC)CC1,train,7,0,1,269274 +pos,POS-C010280,CCOc1nn(CC)cc1C(=O)NCCc1ccc(OC)c(OC)c1,train,8,0,1,476821 +pos,POS-C010281,CCOc1nn(CC)cc1C(=O)NCc1ccc(Cl)cc1,train,8,0,1,98307 +pos,POS-C010283,CCOc1noc2cc(OCCC3CCN(c4ccc(C)nn4)CC3)ccc12,train,8,0,1,322020 +pos,POS-C010284,CCOc1oc(C)nc1C(=O)O,train,5,0,1,434676 +pos,POS-C010285,CCS(=O)(=O)C1CCN(C(=O)c2cnccc2Oc2ccccc2)CC1,train,8,0,1,479837 +pos,POS-C010286,CCS(=O)(=O)C1CN(S(=O)(=O)N2CCCCC2)C1,train,8,0,1,6064 +pos,POS-C010287,CCS(=O)(=O)CC(=O)N1CCCC1c1cccc(F)c1,train,8,0,1,510535 +pos,POS-C010288,CCS(=O)(=O)CCn1c([N+](=O)[O-])cnc1C,train,13,0,1,435911 +pos,POS-C010289,CCS(=O)(=O)N(C)C1CCN(C(=O)c2cccc(C#N)c2)CC1,train,5,0,1,145700 +pos,POS-C010290,CCS(=O)(=O)N(C)C1CCN(C(=O)c2nc(-c3ccccc3)oc2C2CC2)CC1,train,8,0,1,323147 +pos,POS-C010291,CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3ncnc4[nH]ccc34)cn2)C1,train,29,0,1,132356 +pos,POS-C010292,CCS(=O)(=O)N1CC2CN(c3cc(=O)n(C)c(=O)[nH]3)CC2C1,train,8,0,1,51739 +pos,POS-C010293,CCS(=O)(=O)N1CCC(C(=O)N2CCc3cc(F)ccc32)CC1,train,5,0,1,145161 +pos,POS-C010294,CCS(=O)(=O)N1CCC(C(=O)NCCN2C(C)CCCC2C)CC1,train,16,0,1,197904 +pos,POS-C010295,CCS(=O)(=O)N1CCC(C(C)n2c(C)c(C(=O)NCc3c(OC)cc(C)[nH]c3=O)c3ccccc32)CC1,train,15,0,1,497104 +pos,POS-C010296,CCS(=O)(=O)N1CCC(NC(=O)C2(c3ccccc3OC)CC2)CC1,train,8,0,1,234989 +pos,POS-C010297,CCS(=O)(=O)N1CCC(NC(=O)N2CCCC2c2nc(-c3ccccc3)n[nH]2)CC1,train,8,0,1,299665 +pos,POS-C010299,CCS(=O)(=O)N1CCC(NC(=O)NCc2cccc(Oc3ccccc3)c2)CC1,train,8,0,1,323155 +pos,POS-C010301,CCS(=O)(=O)N1CCCc2cc(NC(=O)COc3ccccc3OC)ccc21,train,8,0,1,292825 +pos,POS-C010302,CCS(=O)(=O)N1CCCc2cc(NC(=O)c3cc(-c4ccc(F)cc4)nn3C)ccc21,train,8,0,1,335762 +pos,POS-C010303,CCS(=O)(=O)N1CCCc2cc(NC(=O)c3ccccc3C(F)(F)F)ccc21,train,8,0,1,478794 +pos,POS-C010304,CCS(=O)(=O)N1CCCc2ccc(NC(=O)C3CCCC3)cc21,train,8,0,1,192818 +pos,POS-C010305,CCS(=O)(=O)N1CCN(C(=O)C2(c3ccccc3)CC2)CC1,train,8,0,1,148423 +pos,POS-C010306,CCS(=O)(=O)N1CCN(C(=O)C2COCCO2)CC1,train,8,0,1,19097 +pos,POS-C010308,CCS(=O)(=O)N1CCN(C(=O)NC2CCOC(C)(C)C2)CC1,train,5,0,1,79996 +pos,POS-C010309,CCS(=O)(=O)N1CCN(C(=O)c2nccc3ccccc23)CC1,train,8,0,1,138819 +pos,POS-C010310,CCS(=O)(=O)N1CCN(C(C(=O)O)c2ccccc2)CC1,train,8,0,1,75483 +pos,POS-C010313,CCS(=O)(=O)N1CCN(c2ccc(Nc3ncc(C(N)=O)c(NC4CC4)n3)cc2)CC1,train,16,0,1,298370 +pos,POS-C010314,CCS(=O)(=O)N1CCN(c2ccncc2F)C(C)C1,train,8,0,1,31252 +pos,POS-C010315,CCS(=O)(=O)N1CCN(c2ncnc3c2nnn3Cc2ccccc2)CC1,train,8,0,1,185134 +pos,POS-C010316,CCS(=O)(=O)N1CCN(c2nnc(-c3cccn3C)n2C)CC1,train,8,0,1,78453 +pos,POS-C010317,CCS(=O)(=O)N1CCN=C1SCc1c(F)cccc1Cl,train,5,0,1,449724 +pos,POS-C010318,CCS(=O)(=O)NC(C)c1cc2n(n1)CCCC2,train,8,0,1,18691 +pos,POS-C010319,CCS(=O)(=O)NC1CCN(C(=O)c2ccc(F)cc2)C1,train,5,0,1,46755 +pos,POS-C010320,CCS(=O)(=O)NC1CCN(c2ncnc3nc[nH]c23)CC1,train,8,0,1,31813 +pos,POS-C010322,CCS(=O)(=O)NCC1CCN(Cc2ccsc2)CC1,train,8,0,1,52692 +pos,POS-C010323,CCS(=O)(=O)NCCCn1nc(-c2ccco2)ccc1=O,train,13,0,1,47183 +pos,POS-C010324,CCS(=O)(=O)NCCN1CC(=O)NC2CCCCC21,train,5,0,1,33856 +pos,POS-C010325,CCS(=O)(=O)NCCn1nc(-c2ccsc2)cc1C1CC1,train,8,0,1,73519 +pos,POS-C010326,CCS(=O)(=O)Nc1ccc(NC(=O)NC2C(C)C(OC)C23CCC3)cc1C,train,8,0,1,272000 +pos,POS-C010327,CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3[nH]ccc23)c1,train,5,0,1,330111 +pos,POS-C010328,CCS(=O)(=O)Nc1ccc2[nH]c(O)c(C(=Nc3ccc(CN4CCCCC4)cc3)c3ccccc3)c2c1,train,5,0,1,402817 +pos,POS-C010329,CCS(=O)(=O)Nc1ccc2c(c1)CN(C(=O)c1ccccc1)CC2,train,8,0,1,217736 +pos,POS-C010330,CCS(=O)(=O)Nc1ccc2c(c1)nc(C(C)(C)C)n2CC1CCC(F)(F)CC1,train,6,0,1,299890 +pos,POS-C010331,CCS(=O)(=O)c1c[nH]c(=O)c(C(=O)N2CCCc3ccccc32)c1,train,8,0,1,171748 +pos,POS-C010333,CCS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3c(OC)cccc3OC)cc2)nn1,train,5,0,1,311449 +pos,POS-C010334,CCS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3ccccc3Br)cc2)nn1,train,5,0,1,240811 +pos,POS-C010335,CCS(=O)(=O)c1ccc(C(=O)N2CCCC2CN2CCCCC2)cc1,train,8,0,1,271284 +pos,POS-C010336,CCS(=O)(=O)c1ccc(C(C)NC(=O)C2(c3cccc(C)c3)CCC2)cc1,train,8,0,1,342705 +pos,POS-C010339,CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3F)cc2)cc1,train,8,0,1,373526 +pos,POS-C010340,CCS(=O)(=O)c1ccc(CNC(=O)N2CCC2)s1,train,5,0,1,17441 +pos,POS-C010343,CCS(=O)(=O)c1ccc2oc(-c3ccc4ccccc4c3)nc2c1,train,5,0,1,240697 +pos,POS-C010344,CCS(=O)(=O)c1cccc(-c2cc(C(=O)NC3CCN(C)CC3)c(C)c3[nH]c4ncc(C)cc4c23)c1,train,5,0,1,399213 +pos,POS-C010346,CCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(NCc2ccc3c(c2)OCO3)s1,train,4,0,1,282719 +pos,POS-C010348,CCSC(C)c1nc(N)nc(Nc2ccccc2OC)n1,train,8,0,1,74410 +pos,POS-C010349,CCSC1=NC2(CCNCC2)N=C1c1ccc(C(C)(C)C)cc1,train,16,0,1,270442 +pos,POS-C010351,CCSC1=NCCN1C(=O)c1ccc(C(F)(F)F)cc1,train,7,0,1,39868 +pos,POS-C010353,CCSC1=NCCN1S(=O)(=O)c1ccc(NC(C)=O)cc1,train,8,0,1,47139 +pos,POS-C010354,CCSC1=NCN(Cc2cccs2)CN1,train,16,0,1,5026 +pos,POS-C010355,CCSC1CCCC(NC(=O)c2cncnc2)C1,train,5,0,1,50459 +pos,POS-C010356,CCSC1CCCCN(C(=O)CN2C(=O)Cc3ccccc32)C1,train,8,0,1,531367 +pos,POS-C010358,CCSCCC(NC(=O)c1ccccc1)C(=O)O,train,5,0,1,47747 +pos,POS-C010360,CCSCc1nnc2sc(Cc3ccccc3OC)nn12,train,8,0,1,67396 +pos,POS-C010362,CCSc1ccc(C(=O)N2CC(=O)Nc3ccccc32)cc1,train,8,0,1,164684 +pos,POS-C010363,CCSc1ccc(C(=O)Nc2nc(-c3cccnc3)cs2)cc1,train,14,0,2,162567 +pos,POS-C010366,CCSc1ccccc1C(=O)N1CC(Oc2ccnc(C)c2)C1,train,5,0,1,217237 +pos,POS-C010367,CCSc1ccccc1C(=O)N1CCC(n2cc(NC(C)=O)cn2)C1,train,8,0,1,475674 +pos,POS-C010368,CCSc1ccccc1C(=O)N1CCN(c2nccn2CC)CC1,train,5,0,1,232113 +pos,POS-C010369,CCSc1ccccc1C(=O)NCC1(c2ccsc2)CC1,train,8,0,1,524337 +pos,POS-C010371,CCSc1nc(=O)c(-c2cc(Br)ccc2N)n[nH]1,train,10,0,2,504092 +pos,POS-C010372,CCSc1nc(=O)n(CCc2ccccc2)c2c1CCC2,train,8,0,1,469141 +pos,POS-C010373,CCSc1nc(=S)n(-c2ccccc2)c(C)c1C(C)=O,train,8,0,1,457440 +pos,POS-C010376,CCSc1nc2ccc(NS(=O)(=O)c3ccccc3Cl)cc2s1,train,5,0,1,85260 +pos,POS-C010377,CCSc1nc2ccccc2c(=O)n1C1CCC(C)CC1,train,10,0,1,469971 +pos,POS-C010379,CCSc1ncc(C(=O)c2c(OC)ccc(F)c2F)c(N)n1,train,16,0,1,59176 +pos,POS-C010380,CCSc1ncc(Cl)c(C(=O)NC(CC(C)C)C(=O)NCc2ccc(C)cc2)n1,train,5,0,1,322635 +pos,POS-C010384,CCSc1ncc(Cl)c(C(=O)NC(Cc2ccccc2)C(=O)NCc2ccc(C)cc2)n1,train,5,0,1,366231 +pos,POS-C010386,CCSc1ncc(Cl)c(C(=O)NCCC(=O)OC)n1,train,5,0,1,15468 +pos,POS-C010387,CCSc1nnc(NC(=O)C(CC)c2ccccc2)s1,train,8,0,1,69590 +pos,POS-C010388,CCSc1nnc(NC(=O)C2(c3ccccc3)CCCC2)s1,train,8,0,1,463052 +pos,POS-C010389,CCSc1nnc(NC(=O)C2CC2c2ccccc2)s1,train,8,0,1,454225 +pos,POS-C010390,CCSc1nnc(NC(=O)C2CCC(=O)N2S(=O)(=O)c2ccc(C)cc2)s1,train,5,0,1,462798 +pos,POS-C010393,CCSc1nnc(NC(=O)Cc2cccc3ccccc23)s1,train,5,0,1,124571 +pos,POS-C010394,CCSc1nnc(NC(=O)c2cncc(Br)c2)s1,train,5,0,1,8781 +pos,POS-C010395,CCSc1nnc2c(n1)OC(c1cn(C(C)=O)nc1-c1ccccc1)N(C(C)=O)c1ccccc1-2,train,5,0,1,374716 +pos,POS-C010397,CC[C@@H](C)Nc1cc(C(=O)NC2CC3CCC(C2)N3c2ccc(C(=O)C3CC3)cn2)c(C)cc1C(N)=O,train,8,0,1,403834 +pos,POS-C010398,CC[C@@H](C)Nc1nc(C)nc2c(-c3ccc(OC)nc3C)c(C)nn12,train,8,0,1,232290 +pos,POS-C010399,CC[C@@H](C)[C@@H](CO)NC(=O)C1CC(=O)N(c2n[nH]c3ccccc23)C1,train,8,0,1,231764 +pos,POS-C010400,CC[C@@H](C)[C@@H](CO)NC(=O)C1CCCN(c2nc(C)cc(C)n2)C1,train,8,0,1,237811 +pos,POS-C010401,CC[C@@H](C)[C@@H](CO)NC(=O)CCc1c(C)[nH]c2cc(=O)[nH]n2c1=O,train,5,0,1,152975 +pos,POS-C010403,CC[C@@H](C)[C@@H](CO)NC(=O)Cn1nc2c(cc1=O)CCCCC2,train,5,0,1,196521 +pos,POS-C010404,CC[C@@H](C)[C@@H](CO)NC(=O)c1cc(-c2ccccn2)n[nH]1,train,8,0,1,459727 +pos,POS-C010405,CC[C@@H](C)[C@@H](CO)NC(=O)c1ccc(Nc2ncccn2)cc1,train,5,0,1,187870 +pos,POS-C010406,CC[C@@H](C)[C@@H](CO)NC(=O)c1ccc2ccn(C)c2c1,train,5,0,1,463893 +pos,POS-C010408,CC[C@@H](C)[C@@H](N)C(=O)O,train,4,0,1,429066 +pos,POS-C010411,CC[C@@H](C)[C@H](N)C(=O)O,train,4,0,1,429044 +pos,POS-C010412,CC[C@@H](C)[C@H](NC(=O)C1CCC(Cn2c(=O)[nH]c3ccccc3c2=O)CC1)C(=O)O,train,5,0,1,344420 +pos,POS-C010413,CC[C@@H](C)[C@H](NC(=O)CCc1nc(-c2ccc3cc[nH]c3c2)no1)C(=O)O,train,5,0,1,260469 +pos,POS-C010414,CC[C@@H](C)[C@H](NC(=O)CCc1nc(-c2cccc3[nH]ccc23)no1)C(=O)O,train,5,0,1,260474 +pos,POS-C010415,CC[C@@H](C)[C@H](NC(=O)COc1ccc2c(C)c(Cc3ccccc3)c(=O)oc2c1)C(=O)O,train,8,0,1,378631 +pos,POS-C010417,CC[C@@H](C)[C@H](NC(=O)Cc1ccc2c(c1)OCCCO2)C(=O)O,train,5,0,1,470780 +pos,POS-C010418,CC[C@@H](C)[C@H](NC(=O)Cn1nc2c(cc1=O)CCCC2)C(=O)O,train,5,0,1,151029 +pos,POS-C010419,CC[C@@H](C)[C@H](NC(=O)Cn1nc2c(cc1=O)CCCCC2)C(=O)O,train,5,0,1,194654 +pos,POS-C010420,CC[C@@H](C)[C@H](NC(=O)N1CCN(C(=O)N[C@@H](C(=O)OC)[C@@H](C)CC)CC1)C(=O)OC,train,8,0,1,302299 +pos,POS-C010421,CC[C@@H](C)[C@H](NC(=O)N1CCN(C(=O)c2cc3ccccc3[nH]2)CC1)C(=O)O,train,5,0,1,297063 +pos,POS-C010422,CC[C@@H](C)[C@H](NC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)C(=O)O,train,5,0,1,371057 +pos,POS-C010423,CC[C@@H](C)[C@H](NC(=O)[C@H](C(C)C)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O,train,5,0,1,267357 +pos,POS-C010425,CC[C@@H](C)[C@H](NC(=O)[C@H](C)n1nnc2ccccc2c1=O)C(=O)O,train,5,0,1,144180 +pos,POS-C010426,CC[C@@H](C)[C@H](NC(=O)c1ccc2c(ccn2C)c1)C(=O)O,train,5,0,1,142477 +pos,POS-C010429,CC[C@@H](C)[C@H](NC(=O)c1sc(C)nc1C)C(=O)O,train,5,0,1,31405 +pos,POS-C010430,CC[C@@H](C)[C@H]1C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N1C,train,8,0,1,414737 +pos,POS-C010431,CC[C@@H](C)[C@H]1C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](CC(C)C)C(=O)N1C,train,5,0,1,415671 +pos,POS-C010432,CC[C@@H](C)[C@H]1C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H]([C@H](C)CC)C(=O)O[C@H](C(C)C)C(=O)N1C,train,8,0,1,417042 +pos,POS-C010434,CC[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1,train,5,0,1,294864 +pos,POS-C010435,CC[C@@H](CO)NCCN[C@@H](CC)CO,train,13,0,1,447373 +pos,POS-C010436,CC[C@@H](N)CNc1ccnc(-c2cc(-c3cnn(C)c3)ccc2O)n1,train,5,0,1,226259 +pos,POS-C010438,CC[C@@H](Oc1nc(Oc2cc(C)cc(-c3cccc(CN)c3)c2)c(F)cc1F)C(=O)O,train,8,0,1,350580 +pos,POS-C010439,CC[C@@H]([C@H](C)O)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cncn6)(c6ccc(F)cc6F)C5)cc4)CC3)cc2)c1=O,train,7,0,1,417207 +pos,POS-C010440,CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,train,13,0,1,499868 +pos,POS-C010441,CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCC(N5CCN(CC6CC6)CC5)CC4)cc3OC)nc2N1C(C)C,train,4,0,1,414495 +pos,POS-C010443,CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)O)cc3OC)nc2N1C(C)C,train,8,0,1,295671 +pos,POS-C010444,CC[C@@H]1CN(C(=O)NCC(F)(F)F)C[C@@H]1c1cnc2cnc3[nH]ccc3n12,train,16,0,1,174601 +pos,POS-C010445,CC[C@@H]1CN2CC[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC,train,8,0,1,490841 +pos,POS-C010447,CC[C@@H]1C[C@H]1NS(=O)(=O)c1cnc2cccnn12,train,8,0,1,16016 +pos,POS-C010448,CC[C@@H]1C[C@H]1NS(=O)(=O)c1cnn2ncccc12,train,1,0,1,16007 +pos,POS-C010449,CC[C@@H]1C[C@H]2CC[C@H](O2)[C@H](C)C(=O)O[C@@H](C)C[C@@H]2CC[C@@H](O2)[C@@H](C)C(=O)O[C@H](C)C[C@H]2CC[C@H](O2)[C@H](C)C(=O)O[C@@H](C)C[C@@H]2CC[C@@H](O2)[C@@H](C)C(=O)O1,train,5,0,1,420210 +pos,POS-C010450,CC[C@@H]1C[C@H]2CC[C@H](O2)[C@H](C)C(=O)O[C@@H](C)C[C@@H]2CC[C@@H](O2)[C@@H](C)C(=O)O[C@H](CC)C[C@H]2CC[C@H](O2)[C@H](C)C(=O)O[C@@H](C)C[C@@H]2CC[C@@H](O2)[C@@H](C)C(=O)O1,train,5,0,1,421133 +pos,POS-C010451,CC[C@@H]1OCC[C@H]1NC(=O)Nc1nnn(C(C)C)n1,train,8,0,1,19156 +pos,POS-C010452,CC[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]3C[C@H]3CCCCC(F)(F)c3nc4ccc(OC)cc4nc3O2)[C@@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2(C)CC2)C[C@H]1C(F)F,train,8,0,1,419651 +pos,POS-C010454,CC[C@@H]1[C@H]2CCCCN3C(=O)C[C@H]([C@@H]4[C@H]1OC(=O)[C@H]4C)[C@@H]23,train,6,0,1,471307 +pos,POS-C010456,CC[C@@H]1[C@H]2CCCCN3[C@H]2[C@H](C[C@H]3[C@@H]2C[C@H](C)C(=O)O2)[C@@H]2[C@H]1OC(=O)[C@H]2C,train,5,0,1,346569 +pos,POS-C010460,CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2/C=N/OC(C)(C)C,train,4,0,1,550321 +pos,POS-C010462,CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2CC[Si](C)(C)C,train,5,0,1,378778 +pos,POS-C010464,CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(N)cccc3nc2-1,train,5,0,1,276776 +pos,POS-C010467,CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(O)ccc3nc2-1,train,4,0,1,275573 +pos,POS-C010468,CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(OC)ccc3nc2-1,train,8,0,1,305542 +pos,POS-C010469,CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1,train,11,0,1,275508 +pos,POS-C010470,CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N(C)C)[C@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4CCC(=O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)[C@H]1C(=O)OC,train,5,0,1,499668 +pos,POS-C010471,CC[C@@]1(c2ccccc2)C2=C(CC(C)(C)CC2=O)Nc2[nH]ncc21,train,7,0,1,289268 +pos,POS-C010472,CC[C@@]12C=C(C(=O)O)n3c4c(c5ccccc53)CCN(CCC1)[C@H]42,train,5,0,1,286831 +pos,POS-C010474,CC[C@H](C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)[C@](C)(O)[C@H](OC(C)=O)[C@H]2CO1,train,8,0,1,322713 +pos,POS-C010475,CC[C@H](C)/C=C(C)/C=C/C1=CC2=CC(=O)[C@]3(C)OC(=O)[C@@H](C(C)=O)[C@@H]3C2=CO1,train,8,0,1,356564 +pos,POS-C010478,CC[C@H](C)C(=O)O[C@H]1CCC=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21,train,5,0,1,548259 +pos,POS-C010479,CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21,train,21,0,1,372498 +pos,POS-C010480,CC[C@H](C)C1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O,train,12,0,1,421861 +pos,POS-C010481,CC[C@H](C)C[C@H](C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@H]([C@H](O)CC(N)=O)NC(=O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O,train,8,0,1,425122 +pos,POS-C010482,CC[C@H](C)[C@@H](C(=O)O)N(C)C(=O)OCC1c2ccccc2-c2ccccc21,train,5,0,1,340389 +pos,POS-C010484,CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@@H](NC)C(C)C)C(C)C,train,6,0,1,419311 +pos,POS-C010485,CC[C@H](C)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)N1CCOCC1)c1coc(C)n1,train,5,0,1,395365 +pos,POS-C010487,CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O,train,8,0,1,421894 +pos,POS-C010488,CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)CCCSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O,train,17,0,1,422583 +pos,POS-C010490,CC[C@H](C)[C@H](N)C(=O)NCCN1CCOCC1,train,8,0,1,34144 +pos,POS-C010491,CC[C@H](C)[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,train,5,0,1,190170 +pos,POS-C010492,CC[C@H](C)[C@H](N)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)O)[C@@H](C)CC,train,5,0,1,383051 +pos,POS-C010493,CC[C@H](C)[C@H](N)C(=O)O,train,10,0,1,429035 +pos,POS-C010495,CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)CN)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)O,train,6,0,1,554324 +pos,POS-C010496,CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)OC,train,5,0,1,414199 +pos,POS-C010497,CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C=O)CC(C)C,train,5,0,1,485100 +pos,POS-C010499,CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)O,train,4,0,1,422153 +pos,POS-C010500,CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCCNC(=O)[C@H](CCCN=C(N)N)NC(=O)OCc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cccnc1)C(=O)O,train,4,0,1,425441 +pos,POS-C010501,CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CO)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(N)=O)C(C)C,train,5,0,1,401562 +pos,POS-C010502,CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CO)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(N)=O,train,4,0,1,404818 +pos,POS-C010503,CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)c1ccco1)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN)C(N)=O,train,4,0,1,417038 +pos,POS-C010504,CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C(=O)N1CCC2(C=Cc3ccccc32)CC1,train,5,0,1,411233 +pos,POS-C010505,CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C(=O)NCc1cccc(C(=O)N2CCC(CN)CC2)c1,train,7,0,1,498840 +pos,POS-C010506,CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(C)=O)C(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(N)=O)C(C)C,train,8,0,1,418633 +pos,POS-C010507,CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O,train,4,0,1,425036 +pos,POS-C010509,CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)[C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)O,train,5,0,1,418621 +pos,POS-C010510,CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCC(=O)N1)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(N)=O,train,3,0,1,425861 +pos,POS-C010511,CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)O,train,6,0,1,425046 +pos,POS-C010512,CC[C@H](C)[C@H](NC(=O)c1cnn(-c2cccnc2)c1)C(=O)O,train,5,0,1,100562 +pos,POS-C010514,CC[C@H](C)[C@H](NC(C)=O)C(=O)NC1CC(c2ccc(C(F)(F)F)cc2)C1,train,8,0,1,266528 +pos,POS-C010516,CC[C@H](C)n1cc(C)c2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(-c3ccc(N4CCNCC4)nc3)cc21,train,5,0,1,409172 +pos,POS-C010517,CC[C@H](CC#N)OC(=O)N[C@@H](C)c1cccc(NC(=O)Nc2ccc(-c3cnco3)c(OC)c2)c1,train,8,0,1,378421 +pos,POS-C010518,CC[C@H](CO)NC(=O)NC1CCCN(c2ccccc2Cl)C1=O,train,5,0,1,147740 +pos,POS-C010519,CC[C@H](CO)NC(=O)Nc1ccc(S(=O)(=O)NC(C)(C)C)cn1,train,8,0,1,79502 +pos,POS-C010520,CC[C@H](CO)Nc1nc(N(C)Cc2ccccc2)c2ncn(C(C)C)c2n1,train,8,0,1,299557 +pos,POS-C010521,CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1,train,8,0,1,269467 +pos,POS-C010522,CC[C@H](COc1cccnc1C1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)N2CCCC2)CC1)N1CCCC1,train,5,0,1,411400 +pos,POS-C010523,CC[C@H](N)c1nc2cccc(F)c2c(=O)n1-c1ccccc1,train,8,0,1,522591 +pos,POS-C010524,CC[C@H](NC(=O)[C@H](C)NC)C(=O)N1C[C@@H](O)C[C@H]1Cc1c(-c2[nH]c3cc(F)ccc3c2C[C@@H]2C[C@H](O)CN2C(=O)[C@H](CC)NC(=O)[C@H](C)NC)[nH]c2cc(F)ccc12,train,12,0,1,420747 +pos,POS-C010525,CC[C@H](NC(=O)[C@H](CS(=O)(=O)CC1CC1)N[C@@H](c1ccc(F)cc1)C(F)(F)F)C(=O)C(=O)NC1CC1,train,8,0,1,358602 +pos,POS-C010526,CC[C@H](NC(=O)c1c(C)c(-c2ccccc2)nc2ccccc12)c1ccccc1,train,8,0,1,384102 +pos,POS-C010527,CC[C@H](NC(=O)c1c(NS(C)(=O)=O)c(-c2ccccc2)nc2ccccc12)c1ccccc1,train,8,0,1,384605 +pos,POS-C010528,CC[C@H](NC(=O)c1c(O)c(-c2ccccc2)nc2ccccc12)c1ccccc1,train,8,0,1,374425 +pos,POS-C010532,CC[C@H](O)C[C@@H]1CC[C@H]([C@@H](C)C(=O)O)O1,train,5,0,1,19207 +pos,POS-C010534,CC[C@H]1C2CC3[C@@H]4N(C)c5ccccc5[C@]45C[C@@H]([C@H]2[C@H]5O)N3[C@@H]1O,train,6,0,1,296481 +pos,POS-C010535,CC[C@H]1C2CC3[C@@H]4N(C)c5ccccc5[C@]45C[C@@H]([C@H]2[C@H]5O)N3[C@H]1O,train,4,0,1,296503 +pos,POS-C010536,CC[C@H]1CCC[C@H](O[C@H]2CC[C@H](N(C)C)[C@@H](C)O2)[C@@H](C)C(=O)C2=C[C@@H]3[C@@H](C=C[C@@H]4C[C@@H](O[C@@H]5O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]5OC)C[C@@H]34)[C@@H]2CC(=O)O1,train,8,0,1,499643 +pos,POS-C010537,CC[C@H]1CN(c2nc(N)c(C(N)=O)nc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1,train,5,0,1,359503 +pos,POS-C010538,CC[C@H]1CN2CC[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC,train,8,0,1,490818 +pos,POS-C010539,CC[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12,train,23,0,1,296434 +pos,POS-C010540,CC[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12,train,32,0,2,296426 +pos,POS-C010541,CC[C@H]1CN2CC[C@]3(C(=O)Nc4ccccc43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC,train,8,0,1,490826 +pos,POS-C010543,CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2cc(O)c(OC)cc21,train,8,0,1,553211 +pos,POS-C010544,CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2cc(OC)c(OC)cc21,train,5,0,1,404108 +pos,POS-C010546,CC[C@H]1C[C@@H]2CC[C@@H](O2)[C@@H](C)C(=O)O[C@H](CC)C[C@H]2CC[C@H](O2)[C@H](C)C(=O)O[C@@H](C)C[C@@H]2CC[C@@H](O2)[C@@H](C)C(=O)O[C@H](CC)C[C@H]2CC[C@H](O2)[C@H](C)C(=O)O1,train,5,0,1,422012 +pos,POS-C010547,CC[C@H]1NC(=O)N(c2ccc(Oc3ccc(C)c(OC)c3)nc2)C1=O,train,8,0,1,213918 +pos,POS-C010548,CC[C@H]1NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@@H](C)OC(=O)[C@H](c2ccccc2)NC(=O)[C@@H]2CC(=O)CCN2C(=O)[C@H](Cc2ccc(N(C)C)cc2)N(C)C(=O)[C@@H]2CCCN2C1=O,train,13,0,2,422476 +pos,POS-C010549,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO,train,8,0,1,409998 +pos,POS-C010551,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN2C[C@H](C)C[C@H](C)C2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,train,8,0,1,423098 +pos,POS-C010554,CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cc(-c4cccc(N)c4)nn3)C(=O)O[C@]12C,train,5,0,1,421830 +pos,POS-C010558,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)/C(=N\OCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O,train,14,0,1,420473 +pos,POS-C010559,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,train,16,0,1,417620 +pos,POS-C010560,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@H]2OC(=O)O[C@@]21C,train,13,0,1,418657 +pos,POS-C010562,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O,train,5,0,1,555727 +pos,POS-C010564,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,train,16,0,1,418721 +pos,POS-C010565,CC[C@H]1OCC[C@@H]1C(=O)N[C@H]1CCOc2ccc(OC)cc21,train,5,0,1,191909 +pos,POS-C010568,CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)NCCS(=O)(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12,train,5,0,1,497641 +pos,POS-C010569,CC[C@H]1[C@@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@]45C[C@@H]([C@H]2[C@H]5O)N3[C@@H]1O,train,15,0,1,296442 +pos,POS-C010570,CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1,train,9,0,2,422907 +pos,POS-C010571,CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(N)=O)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1,train,6,0,1,499840 +pos,POS-C010574,CC[C@]1(c2ccccc2)C2=C(CC(C)(C)CC2=O)Nc2[nH]ncc21,train,8,0,1,289260 +pos,POS-C010576,CC[C@]12C=CCN3CC[C@]4(C(=C(C(=O)OC)C1)Nc1ccccc14)[C@@H]32,train,8,0,1,317409 +pos,POS-C010577,CC[C@]12CCCN3CCc4c(n(c5ccccc45)C(=O)C1)[C@@H]32,train,22,0,1,258752 +pos,POS-C010578,CC[C@]12CCCN3CCc4c(n(c5ccccc45)[C@@](O)(C(=O)OC)C1)[C@@H]32,train,16,0,1,321625 +pos,POS-C010579,CC[C@]12CN3CC[C@H]1C[C@H]3[C@H](c1ccnc3ccc(O)cc13)O2,train,13,0,2,258823 +pos,POS-C010580,CC[S+]([O-])c1nc(-c2cccc(OCc3ccccc3)c2)cc(C(F)(F)F)n1,train,8,0,1,276351 +pos,POS-C010581,CCc1[nH]c(-c2ccccc2)nc1C(=O)O,train,7,0,1,24147 +pos,POS-C010583,CCc1[nH]c(=O)c(C(=O)N2CCCC2c2cccn2C)cc1C,train,5,0,1,227473 +pos,POS-C010584,CCc1[nH]c(=O)c(C(=O)NC2(CCO)CCOCC2)cc1C,train,8,0,1,152504 +pos,POS-C010585,CCc1[nH]ccc1C(=O)N1CCN(C2CC2)c2ccccc21,train,5,0,1,220751 +pos,POS-C010586,CCc1[nH]nc(C(=O)O)c1Cl,train,5,0,1,430092 +pos,POS-C010587,CCc1[nH]nc(NC(=O)c2c(F)cccc2F)c1C,train,8,0,1,39698 +pos,POS-C010588,CCc1[nH]nc(NC(=O)c2cc(C(C)(C)C)nn2C)c1C,train,8,0,1,112839 +pos,POS-C010590,CCc1[nH]ncc1C(=O)O,train,8,0,1,430386 +pos,POS-C010591,CCc1c(-c2ccc(C(=O)NC)nc2)cnc(N)c1-c1ccc(O)cc1,train,6,0,1,283075 +pos,POS-C010593,CCc1c(-c2ccc3[nH]ncc3c2)cnc(N)c1-c1ccc(O)cc1,train,4,0,1,537720 +pos,POS-C010594,CCc1c(-c2ccccc2)c(-c2ccccc2)nn1-c1ccccc1-c1cccc(OCC(=O)O)c1,train,10,0,1,408317 +pos,POS-C010595,CCc1c(-c2ccccc2)nc(N)c(C#N)c1-c1ccc(O)c(OC)c1,train,6,0,1,307073 +pos,POS-C010596,CCc1c(-c2ccccc2)nnc2c1c(=O)[nH]c1ccccc12,train,5,0,1,240169 +pos,POS-C010597,CCc1c(C#N)c(SCCC(=O)Nc2ccc(F)cc2)nc2c1C(=O)CC(C)(C)C2,train,8,0,1,492245 +pos,POS-C010598,CCc1c(C#N)c(SCc2c(C)noc2C)nc2c1C(=O)CC(C)(C)C2,train,5,0,1,289672 +pos,POS-C010601,CCc1c(C(=O)N(CC)CC(=O)Nc2c(F)cccc2F)nnn1Cc1ccc(F)cc1,train,8,0,1,333642 +pos,POS-C010602,CCc1c(C(=O)N/N=C/c2ccc(Cl)s2)csc1C,train,5,0,1,507211 +pos,POS-C010604,CCc1c(C(=O)N2CCC2c2cccc(F)c2)cnc2c1c(=O)n(C)c(=O)n2C,train,5,0,1,310719 +pos,POS-C010606,CCc1c(C(=O)N2CCOCC2CCOC)[nH]c(C)c1C(N)=O,train,5,0,1,153596 +pos,POS-C010607,CCc1c(C(=O)N2CC[S+]([O-])CC2)cnn1CC(C)C,train,8,0,1,455571 +pos,POS-C010608,CCc1c(C(=O)NC2CCCc3nn(C)cc32)cnn1Cc1ccccc1,train,8,0,1,320439 +pos,POS-C010609,CCc1c(C(=O)NCC(C)CC(=O)O)cnn1-c1ccc(F)cc1,train,5,0,1,179370 +pos,POS-C010610,CCc1c(C(=O)NCc2ccccc2)cnn1-c1ccccn1,train,8,0,1,211541 +pos,POS-C010612,CCc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(C#Cc2ccc(C(F)(F)F)cc2)s1,train,5,0,1,405240 +pos,POS-C010614,CCc1c(C(=O)NNC(=O)[C@@H](O)c2cc(F)cc(F)c2)ccc(O)c1C,train,5,0,1,209277 +pos,POS-C010615,CCc1c(C(=O)NNC(=O)[C@H](O)c2cc(F)cc(F)c2)ccc(O)c1C,train,5,0,1,209282 +pos,POS-C010616,CCc1c(C(=O)NNC(=S)NC2CCCCC2)csc1C,train,10,0,1,112805 +pos,POS-C010617,CCc1c(C(=O)NNC(=S)NCC2CCCO2)csc1C,train,5,0,1,511367 +pos,POS-C010618,CCc1c(C(=O)NNC(=S)NCc2ccccc2)csc1C,train,8,0,1,463039 +pos,POS-C010619,CCc1c(C(=O)NNC(=S)Nc2ccccc2C)csc1C,train,5,0,1,463047 +pos,POS-C010620,CCc1c(C(=O)Nc2ccc3ccccc3c2)nnn1-c1ccccc1,train,8,0,1,305643 +pos,POS-C010621,CCc1c(C(=O)Nc2cccc(-c3nnnn3C)c2)cnn1C(C)(C)C,train,5,0,1,475927 +pos,POS-C010623,CCc1c(C(=O)Nc2cccc3ccccc23)cnn1-c1ccccn1,train,8,0,1,305606 +pos,POS-C010625,CCc1c(C(=O)O)ccn1C,train,5,0,1,435457 +pos,POS-C010626,CCc1c(C(=O)O)cnn1-c1ccc(C)cc1,train,8,0,1,42036 +pos,POS-C010627,CCc1c(C(=O)O)cnn1-c1ccc(Cl)cc1,train,8,0,1,22305 +pos,POS-C010628,CCc1c(C(=O)O)cnn1-c1cccc(C)c1,train,8,0,1,41988 +pos,POS-C010629,CCc1c(C(=O)O)cnn1-c1ccccc1,train,8,0,1,24099 +pos,POS-C010630,CCc1c(C(=O)O)cnn1-c1ccccc1C,train,8,0,1,42060 +pos,POS-C010632,CCc1c(C(=O)O)cnn1-c1ccccn1,train,8,0,1,11720 +pos,POS-C010633,CCc1c(C(=O)O)cnn1C,train,8,0,1,557752 +pos,POS-C010634,CCc1c(C(=O)O)cnn1C(C)(C)C,train,9,0,1,503169 +pos,POS-C010635,CCc1c(C(=O)O)cnn1C1CCCC1,train,8,0,1,448320 +pos,POS-C010636,CCc1c(C(=O)O)cnn1CC,train,8,0,1,558634 +pos,POS-C010637,CCc1c(C(=O)O)nnn1-c1cccc(Cl)c1,train,8,0,1,447666 +pos,POS-C010638,CCc1c(C(=O)O)nnn1CC,train,8,0,1,431307 +pos,POS-C010641,CCc1c(C)[nH]c(SCC(=O)NC2CCCCC2)nc1=O,train,5,0,1,515002 +pos,POS-C010646,CCc1c(C)nc(C)nc1N1CCN(Cc2nnc(C)o2)CC1,train,8,0,1,521281 +pos,POS-C010647,CCc1c(C)nc(C)nc1N1CCN(c2ccn3nccc3n2)CC1,train,8,0,1,531140 +pos,POS-C010650,CCc1c(C)nc(SCC(=O)Nc2nc(-c3ccc(OC)cc3)cs2)[nH]c1=O,train,5,0,1,479514 +pos,POS-C010651,CCc1c(C)nc(SCCOc2ccccc2)c(C#N)c1C,train,16,0,2,218176 +pos,POS-C010653,CCc1c(C)nc2sc(C(=O)c3ccc(OC)cc3)c(N)c2c1C,train,6,0,1,534058 +pos,POS-C010654,CCc1c(C)ncnc1N1CCN(c2cc(=O)n(C)c(=O)n2C)CC1,train,5,0,1,193654 +pos,POS-C010656,CCc1c(C)ncnc1N1CCN(c2nc(COC)ns2)CC1,train,8,0,1,111529 +pos,POS-C010658,CCc1c(C)ncnc1N1CCN(c2nccn3nccc23)CC1,train,8,0,1,185035 +pos,POS-C010660,CCc1c(C)sc(NC(=O)C2CC3CCC2C3)c1C(=O)OC,train,5,0,1,191841 +pos,POS-C010662,CCc1c(C)sc(NC(=O)Nc2ccc(C)cc2)c1C(N)=O,train,5,0,1,138232 +pos,POS-C010663,CCc1c(C)sc(NC(=O)c2ccc(Cl)cc2)c1C(=O)OC,train,5,0,1,516634 +pos,POS-C010664,CCc1c(C)sc(NC(=O)c2cccs2)c1C(=O)OC(C)C,train,5,0,1,140851 +pos,POS-C010666,CCc1c(NC(=O)N[C@H]2CCCc3cccnc32)cnn1CC(C)C,train,8,0,1,270530 +pos,POS-C010667,CCc1c(NCc2ncnn2-c2ccccc2)cnn1-c1ccccc1C,train,8,0,1,314103 +pos,POS-C010671,CCc1c2c(nc3ccc(OC(=O)N4CCC(N5CCCCC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC,train,41,0,1,412634 +pos,POS-C010672,CCc1c2c(nc3ccccc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC,train,5,0,1,331629 +pos,POS-C010673,CCc1c2c(nc3sc(C(=O)c4ccc5c(c4)OCCO5)c(N)c13)CC(C)(C)CC2=O,train,6,0,1,365528 +pos,POS-C010675,CCc1c[nH]c2ncnc(N3CCC(C(=O)N4CCOCC4)CC3)c12,train,7,0,1,233733 +pos,POS-C010676,CCc1c[nH]c2ncnc(N3CC[C@](N)(CNC(=O)c4ccc(F)cc4F)C3)c12,train,8,0,1,286310 +pos,POS-C010677,CCc1cc(-c2[nH]nc(N)c2-c2nc(C)cs2)c(O)cc1OCc1ccccc1,train,8,0,1,334470 +pos,POS-C010679,CCc1cc(-c2csc(S(=O)(=O)Nc3ccc(C)cc3Br)c2)on1,train,4,0,1,516182 +pos,POS-C010680,CCc1cc(-c2nc(-c3cnc4cnccn34)no2)c2c(CC(C)(C)C)noc2n1,train,7,0,1,486945 +pos,POS-C010681,CCc1cc(-c2nnc(SCCSc3nnc(-c4cc(CC)nn4C)o3)o2)n(C)n1,train,5,0,1,475758 +pos,POS-C010682,CCc1cc(-c2noc(-c3cc(OC)nc(C4CCCC4)c3)n2)cc(C)c1OC[C@@H](O)CO,train,8,0,1,380749 +pos,POS-C010683,CCc1cc(/C(C)=N/OCc2ccc(C3CCCCC3)c(C(F)(F)F)c2)ccc1CN1CC(C(=O)O)C1,train,16,0,1,403360 +pos,POS-C010684,CCc1cc(=O)n(CC(=O)N(CC)Cc2ccccc2)c(N)n1,train,8,0,1,188110 +pos,POS-C010685,CCc1cc(=O)n(CC(=O)NCCC2=CCCCC2)c(N)n1,train,5,0,1,152876 +pos,POS-C010686,CCc1cc(=O)n(CC(=O)NCCOC)c(-n2nc(C)cc2C)n1,train,20,0,1,151683 +pos,POS-C010687,CCc1cc(=O)n(CC(=O)Nc2ccc(OC)c(Cl)c2)c(N2CCOCC2)n1,train,5,0,1,535077 +pos,POS-C010688,CCc1cc(=O)n(CC(=O)Nc2ccccc2C)c(-c2ccncc2)n1,train,7,0,1,283206 +pos,POS-C010689,CCc1cc(=O)n2c(n1)SCC2CC(=O)NCc1ccncc1,train,13,0,1,135521 +pos,POS-C010691,CCc1cc(=O)nc(-c2cccc(NC(=O)C3CCCN3)c2)[nH]1,train,5,0,1,180989 +pos,POS-C010693,CCc1cc(=O)oc2c(C)c(OC(C)C(=O)NC(Cc3c[nH]c4ccc(O)cc34)C(=O)O)ccc12,train,5,0,1,385321 +pos,POS-C010694,CCc1cc(=O)oc2c(C)c(OC(C)C(=O)N[C@@H](CC(C)C)C(=O)O)ccc12,train,5,0,1,323803 +pos,POS-C010696,CCc1cc(=O)oc2c(C)c(OCC(=O)NC(Cc3c[nH]c4ccc(O)cc34)C(=O)O)ccc12,train,5,0,1,375893 +pos,POS-C010697,CCc1cc(=O)oc2c(C)c(OCC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)ccc12,train,5,0,1,375823 +pos,POS-C010698,CCc1cc(=O)oc2c(CN[C@H](C(=O)O)[C@H](C)CC)c(O)ccc12,train,5,0,1,229986 +pos,POS-C010699,CCc1cc(=O)oc2cc(OC(C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)ccc12,train,7,0,1,297115 +pos,POS-C010700,CCc1cc(=O)oc2cc(OC(C)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)ccc12,train,5,0,1,375838 +pos,POS-C010701,CCc1cc(=O)oc2cc(OCC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)ccc12,train,5,0,1,363841 +pos,POS-C010702,CCc1cc(C(=N)S)ccn1,train,8,0,1,435186 +pos,POS-C010703,CCc1cc(C(=O)Cc2nc3ccccc3n2C)c(O)cc1O,train,5,0,1,210352 +pos,POS-C010704,CCc1cc(C(=O)N(C)c2ncc(Br)s2)n(C)n1,train,5,0,1,13946 +pos,POS-C010705,CCc1cc(C(=O)N(CC(=O)NC)CC2CCC2)cn(C)c1=O,train,5,0,1,194482 +pos,POS-C010706,CCc1cc(C(=O)N(CC)CCC(=O)O)n(C)n1,train,8,0,1,32099 +pos,POS-C010708,CCc1cc(C(=O)N2CCC(Cc3cnn(C)c3)C2)cc(=O)[nH]1,train,8,0,1,187796 +pos,POS-C010709,CCc1cc(C(=O)N2CCN(C(=O)c3ccccc3)CC2)cc(=O)[nH]1,train,8,0,1,256319 +pos,POS-C010710,CCc1cc(C(=O)N2CCOCC2)nc2cc(-c3cccs3)nn12,train,8,0,1,172382 +pos,POS-C010711,CCc1cc(C(=O)NC(CC)C(O)c2c(F)cccc2F)cc(=O)[nH]1,train,8,0,1,216400 +pos,POS-C010712,CCc1cc(C(=O)NC2CC2)nc2cc(-c3ccsc3)nn12,train,8,0,1,128593 +pos,POS-C010713,CCc1cc(C(=O)NC2CCN(c3ccccc3F)C2)cc(=O)[nH]1,train,8,0,1,216675 +pos,POS-C010714,CCc1cc(C(=O)NCc2ccccc2Cl)nc2ccnn12,train,5,0,1,122730 +pos,POS-C010716,CCc1cc(C(=O)NCc2ccnc(N3CCCC3)c2)ncn1,train,6,0,1,184402 +pos,POS-C010717,CCc1cc(C(=O)NNC(=S)NCc2ccccc2)cs1,train,5,0,1,97178 +pos,POS-C010718,CCc1cc(C(=O)Nc2cc(C)ccc2OC)nc2ccnn12,train,5,0,1,172191 +pos,POS-C010719,CCc1cc(C(=O)Nc2ccc(Cl)cc2O)cc(=O)[nH]1,train,8,0,1,58860 +pos,POS-C010720,CCc1cc(C(=O)Nc2ccc3c(c2)OC2(CCCC2)O3)cc(=O)[nH]1,train,7,0,1,252937 +pos,POS-C010721,CCc1cc(C(=O)O)c2c(C)nn(CC)c2n1,train,8,0,1,27647 +pos,POS-C010723,CCc1cc(C(=O)O)cn(C)c1=O,train,8,0,1,440557 +pos,POS-C010724,CCc1cc(C(=O)O)n[nH]1,train,7,0,1,430504 +pos,POS-C010725,CCc1cc(C(=O)O)nn1C,train,9,0,1,557888 +pos,POS-C010726,CCc1cc(C(=O)OC)c(NC(=O)c2cccc3ccccc23)s1,train,5,0,1,244283 +pos,POS-C010727,CCc1cc(C(N)=O)ccc1-n1nc(C(C)C)c2c(-n3cnc(-c4cnn(C)c4)c3)ccnc21,train,6,0,1,377658 +pos,POS-C010728,CCc1cc(C(c2ccc(Cl)cc2)N2CCN(CCO)CC2)c(NC(=O)c2ccccc2)s1,train,8,0,1,387099 +pos,POS-C010730,CCc1cc(C2CCCN2C(=O)c2c(Cl)cnn2C)on1,train,8,0,1,454449 +pos,POS-C010731,CCc1cc(CC)n(-c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2C)n1,train,5,0,1,318872 +pos,POS-C010733,CCc1cc(CC)nc(N2CCN(c3ccccn3)CC2)n1,train,8,0,1,526239 +pos,POS-C010734,CCc1cc(CC[C@]2(C3CCCC3)CC(O)=C(Cc3nc4nc(C)cc(C)n4n3)C(=O)O2)cc(CC)n1,train,8,0,1,403826 +pos,POS-C010735,CCc1cc(CN2CCN(Cc3ccccc3)CC2)c(NC(=O)c2ccccc2)s1,train,8,0,1,379564 +pos,POS-C010737,CCc1cc(CNS(=O)(=O)c2cn3c(n2)CCCC3)[nH]n1,train,5,0,1,50566 +pos,POS-C010738,CCc1cc(F)c2nc(N3CCC(NC4CCOCC4)CC3)c(-c3nc(C)no3)c(C)c2c1,train,16,0,1,381106 +pos,POS-C010740,CCc1cc(N2CCC(C(=O)N3CCCC3)CC2)nc(-c2ccccn2)n1,train,6,0,1,323387 +pos,POS-C010741,CCc1cc(N2CCC(NC(=O)c3cc4n(n3)CCC4)CC2)ncn1,train,8,0,1,232256 +pos,POS-C010743,CCc1cc(N2CCC(O)(CN(C)C)C2)ncn1,train,8,0,1,52893 +pos,POS-C010744,CCc1cc(N2CCC(Oc3ccc(Cl)cc3)C2)n2ncnc2n1,train,8,0,1,170346 +pos,POS-C010745,CCc1cc(N2CCC(S(=O)(=O)c3ccccc3)CC2)ncn1,train,8,0,1,525536 +pos,POS-C010747,CCc1cc(N2CCC(n3c(=O)[nH]c4cccnc43)CC2)ncn1,train,8,0,1,525085 +pos,POS-C010748,CCc1cc(N2CCC(n3cc(C(=O)O)nn3)C2)c2ccccc2n1,train,5,0,1,214964 +pos,POS-C010751,CCc1cc(N2CCCC(c3nc4c(s3)CCCC4)C2)n2ncnc2n1,train,6,0,1,266100 +pos,POS-C010752,CCc1cc(N2CCN(C(C)=O)CC2)nc(-c2ccncc2)n1,train,8,0,1,184267 +pos,POS-C010753,CCc1cc(N2CCN(CC(F)(F)CO)CC2)ncn1,train,5,0,1,50919 +pos,POS-C010754,CCc1cc(N2CCN(CCn3nccn3)CC2)nc(SC)n1,train,16,0,1,113132 +pos,POS-C010755,CCc1cc(N2CCN(Cc3csc(C)n3)CC2)nc(SC)n1,train,8,0,1,151779 +pos,POS-C010756,CCc1cc(N2CCN(Cc3nnc(C)o3)CC2)nc(C(C)(C)C)n1,train,7,0,1,237110 +pos,POS-C010757,CCc1cc(N2CCN(c3cc(C#N)ccn3)CC2)nc(C)n1,train,8,0,1,181574 +pos,POS-C010758,CCc1cc(N2CCN(c3ccc(C(=O)O)cn3)CC2)ccn1,train,8,0,1,180913 +pos,POS-C010759,CCc1cc(N2CCN(c3ccc(N(C)C)nn3)CC2)ncn1,train,8,0,1,151787 +pos,POS-C010763,CCc1cc(N2CCN(c3ncnc4nc[nH]c34)CC2)ncn1,train,8,0,1,101489 +pos,POS-C010766,CCc1cc(NC(=O)C2(C)CCC(=O)NC2)ccc1C,train,5,0,1,463870 +pos,POS-C010768,CCc1cc(NC(=O)N2CCCC2Cc2cccc(OC)c2)n(C)n1,train,8,0,1,268958 +pos,POS-C010769,CCc1cc(NC(=O)NC(C)c2nc(C(C)(C)C)cs2)n(C)n1,train,5,0,1,153899 +pos,POS-C010770,CCc1cc(NC(=O)[C@H]2OCC(=O)N(C)[C@H]2c2cnn(C)c2)ccc1C,train,5,0,1,535743 +pos,POS-C010771,CCc1cc(NC(=O)c2ccnn2C(C)C)nc(C)n1,train,8,0,1,73953 +pos,POS-C010772,CCc1cc(NC(C)c2nnnn2-c2ccccc2)ccc1F,train,5,0,1,171144 +pos,POS-C010773,CCc1cc(NC2CCCN(c3ccccc3F)C2=O)n2ncnc2n1,train,8,0,1,213366 +pos,POS-C010774,CCc1cc(NC2CCN(CC(=O)NC)CC2)nc(-c2ccncc2)n1,train,8,0,1,269451 +pos,POS-C010775,CCc1cc(NCc2cc(C(F)F)on2)ncn1,train,8,0,1,12685 +pos,POS-C010776,CCc1cc(NCc2ccc(S(C)(=O)=O)nc2)ncn1,train,8,0,1,45999 +pos,POS-C010777,CCc1cc(Nc2cc(-n3ccnc3)ncn2)ccc1F,train,8,0,1,87762 +pos,POS-C010778,CCc1cc(Nc2ccc(F)cc2)n2ncnc2n1,train,8,0,1,38313 +pos,POS-C010780,CCc1cc(Nc2nc(-c3ccc(-n4cnc(C)c4)c(F)c3)cs2)c(C)cc1C,train,6,0,1,352269 +pos,POS-C010783,CCc1cc(O)c(Oc2ccc(C(N)=O)cc2F)cc1F,train,5,0,1,85592 +pos,POS-C010784,CCc1cc(Oc2ccc(-n3cccn3)cc2)nc(C)n1,train,8,0,1,127838 +pos,POS-C010785,CCc1cc(S(=O)(=O)Nc2ncnn2-c2ncccn2)ccc1Br,train,5,0,1,58653 +pos,POS-C010789,CCc1cc2c(=O)c(-c3nc4ccccc4s3)coc2cc1O,train,11,0,2,199468 +pos,POS-C010790,CCc1cc2c(C)cc(=O)oc2cc1OC(=O)c1ccccc1,train,5,0,1,478061 +pos,POS-C010791,CCc1cc2c(C)cc(=O)oc2cc1OCC(=O)N[C@@H](Cc1ccccc1)C(=O)O,train,5,0,1,353056 +pos,POS-C010792,CCc1cc2c(N3CC(C)C(C(=O)O)C3)ncnc2s1,train,7,0,1,68821 +pos,POS-C010793,CCc1cc2c(N3CC(Cn4cc(C)cn4)C3)ncnc2s1,train,8,0,1,140512 +pos,POS-C010795,CCc1cc2c(N3CCN(C(=O)c4ccccn4)CC3)ncnc2s1,train,8,0,1,215203 +pos,POS-C010796,CCc1cc2c(N3CCN(C4CCC4)CC3)ncnc2s1,train,8,0,1,520648 +pos,POS-C010798,CCc1cc2c(N3CCN4C(=O)N(CC)C(=O)C4C3)ncnc2s1,train,8,0,1,140141 +pos,POS-C010799,CCc1cc2c(NCCn3cc(C(=O)O)nn3)ncnc2s1,train,5,0,1,42572 +pos,POS-C010800,CCc1cc2c(NCc3ccc(-n4cncn4)cc3)ncnc2s1,train,8,0,1,165714 +pos,POS-C010801,CCc1cc2c(NCc3cnn(C)n3)nc(C)nc2s1,train,8,0,1,46259 +pos,POS-C010802,CCc1cc2c(Nc3ccc(CN4CCCC4=O)cc3)ncnc2s1,train,8,0,1,254337 +pos,POS-C010804,CCc1cc2c(SCC(=O)c3ccc(F)cc3)ncnc2s1,train,5,0,1,461328 +pos,POS-C010806,CCc1cc2c(cc1-c1cccc(S(=O)(=O)F)c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O,train,5,0,1,390713 +pos,POS-C010810,CCc1cc2c(s1)-n1c(C)nnc1CN=C2c1ccccc1,train,8,0,1,165606 +pos,POS-C010811,CCc1cc2c3c([nH]c2cc1S(=O)(=O)N1CCN(c2ccccn2)CC1)CC(C)(C)CC3=O,train,8,0,1,380027 +pos,POS-C010812,CCc1cc2cc(C(=O)Nc3ccccc3F)sc2s1,train,13,0,2,83873 +pos,POS-C010813,CCc1ccc(-c2cc(C(=O)N3CCCN(c4cc(=O)n(C(C)C)c(=O)n4C(C)C)CC3)[nH]n2)cc1,train,8,0,1,395867 +pos,POS-C010814,CCc1ccc(-c2cc(C(=O)N3CCOCC3)c3ccccc3n2)cc1,train,5,0,1,334031 +pos,POS-C010815,CCc1ccc(-c2cc(C(=O)Nn3cnnc3)c3ccccc3n2)cc1,train,8,0,1,481646 +pos,POS-C010816,CCc1ccc(-c2ccc(-n3nc(C)c(S(=O)(=O)N4CCCC4)c3C)nn2)cc1,train,5,0,1,320594 +pos,POS-C010817,CCc1ccc(-c2ccc(C(=O)N(CC(=O)NC)CC3CCN(S(C)(=O)=O)C3)o2)cc1,train,8,0,1,344467 +pos,POS-C010819,CCc1ccc(-c2cn3cc(C(=O)N4CCCN(C)CC4)ccc3n2)cc1,train,10,0,1,545937 +pos,POS-C010820,CCc1ccc(-c2csc(NC(=O)C3CC4CCC3C4)n2)cc1,train,16,0,1,259481 +pos,POS-C010822,CCc1ccc(-c2nc(C)c(C(=O)NCCN3CCOCC3)s2)cc1,train,8,0,1,267009 +pos,POS-C010825,CCc1ccc(-c2nn(C)c(=O)c3c2CCCC3)cc1S(=O)(=O)N1CCC(C(N)=O)CC1,train,5,0,1,359282 +pos,POS-C010826,CCc1ccc(-c2noc(CSc3nc4cc5c(cc4c(=O)n3Cc3ccncc3)OCO5)n2)cc1,train,8,0,1,383528 +pos,POS-C010827,CCc1ccc(-n2cc(C(=O)N3CCC(N4CCCCC4)CC3)nn2)cc1,train,5,0,1,543867 +pos,POS-C010828,CCc1ccc(-n2cc(C(=O)NCc3ccncc3)nn2)cc1,train,8,0,1,523351 +pos,POS-C010831,CCc1ccc(-n2nnc(C(=O)N3CCC4(CC3)OCCO4)c2-c2cccnc2)cc1,train,7,0,1,355212 +pos,POS-C010833,CCc1ccc(/C(C)=N/NC(=O)C(C)Oc2ccc(Cl)cc2C)s1,train,5,0,1,220081 +pos,POS-C010834,CCc1ccc(/C(C)=N/NC(=O)C(O)c2ccccc2)s1,train,9,0,1,134785 +pos,POS-C010836,CCc1ccc(/C=N/NC(=O)c2ccc(OC3CCCC3)cc2)s1,train,8,0,1,534831 +pos,POS-C010838,CCc1ccc(C(=O)C(C)CN2CCCCC2)cc1,train,16,0,1,195163 +pos,POS-C010839,CCc1ccc(C(=O)COC(=O)c2ccccc2-c2ccccc2)cc1,train,5,0,1,349517 +pos,POS-C010840,CCc1ccc(C(=O)COc2ccc(CC3SC(=O)NC3=O)cc2)nc1,train,8,0,1,246674 +pos,POS-C010841,CCc1ccc(C(=O)N(CCC(=O)O)C(C)C)cc1,train,5,0,1,109358 +pos,POS-C010842,CCc1ccc(C(=O)N/N=C/c2cc3c(cc2Cl)OCO3)nc1,train,8,0,1,120054 +pos,POS-C010843,CCc1ccc(C(=O)N/N=C/c2ccc3ccccc3c2)nc1,train,8,0,1,243641 +pos,POS-C010844,CCc1ccc(C(=O)N2CCCN(CC(=O)O)CC2)s1,train,8,0,1,75360 +pos,POS-C010845,CCc1ccc(C(=O)N2CCCN(c3nnc4ccc(Cl)cn34)CC2)cc1,train,8,0,1,286166 +pos,POS-C010847,CCc1ccc(C(=O)N2CCN(C)C3(CCOCC3)CC2)o1,train,8,0,1,526669 +pos,POS-C010848,CCc1ccc(C(=O)NC(=S)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1,train,5,0,1,522823 +pos,POS-C010849,CCc1ccc(C(=O)NC(=S)Nc2ccc3c(c2)OCCO3)cc1,train,5,0,1,210623 +pos,POS-C010850,CCc1ccc(C(=O)NC(=S)Nc2nc3ccc(OC)cc3s2)cc1,train,5,0,1,472468 +pos,POS-C010853,CCc1ccc(C(=O)NCCn2cnc(C(=O)O)c2)s1,train,8,0,1,43601 +pos,POS-C010854,CCc1ccc(C(=O)NCc2cc(C)nc(N3CCCCC3)n2)cc1,train,8,0,1,540249 +pos,POS-C010855,CCc1ccc(C(=O)NCc2nc(OC)nc(N3CCCC3)n2)cc1,train,9,0,1,229341 +pos,POS-C010856,CCc1ccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)cc1,train,5,0,1,546264 +pos,POS-C010857,CCc1ccc(C(=O)NN=Cc2cccc3ccccc23)nc1,train,8,0,1,243649 +pos,POS-C010860,CCc1ccc(C(=O)Nc2cc3c(cc2Cl)OCCCO3)cc1,train,8,0,1,209097 +pos,POS-C010862,CCc1ccc(C(=O)Nc2cccc(NC(=O)c3ccco3)c2)cc1,train,5,0,1,277942 +pos,POS-C010863,CCc1ccc(C(=O)OCC(=O)NCCC2=CCCCC2)cc1,train,8,0,1,536035 +pos,POS-C010865,CCc1ccc(C(C)NS(=O)(=O)c2cc3c(s2)CCN(C(=O)C2CCC2)C3)cc1,train,8,0,1,490810 +pos,POS-C010866,CCc1ccc(C(CNS(=O)(=O)c2ccc(N3C(=O)C(C)(C)CS3(=O)=O)cc2)N(C)C)cc1,train,8,0,1,359670 +pos,POS-C010867,CCc1ccc(C(NC(=O)N2CC3(C2)NC(=O)NC3=O)C(C)C)cc1,train,5,0,1,231614 +pos,POS-C010868,CCc1ccc(C)c(OC(=O)c2cncc(Br)c2)c1,train,5,0,1,86687 +pos,POS-C010869,CCc1ccc(C2CC(c3ccccc3OC)n3nc(N)nc3N2)cc1,train,8,0,1,290298 +pos,POS-C010870,CCc1ccc(C2CC(c3ccco3)=NN2C(=O)CCC(=O)O)cc1,train,8,0,1,253198 +pos,POS-C010871,CCc1ccc(C2CCCN(C(=O)CCc3ccc(=O)[nH]c3)C2)cc1,train,8,0,1,487965 +pos,POS-C010872,CCc1ccc(C2CN(C(=O)c3cc(C)[nH]c3C)CCN2)cc1,train,8,0,1,266655 +pos,POS-C010873,CCc1ccc(C2CNCCN2C(=O)c2n[nH]c(=O)c3ccccc23)cc1,train,8,0,1,313668 +pos,POS-C010874,CCc1ccc(C2CNCCN2C(=O)c2nc(C)n3ccccc23)cc1,train,8,0,1,318102 +pos,POS-C010875,CCc1ccc(C2NC(=O)NC(C)=C2C(=O)OC2CCCCC2)cc1,train,5,0,1,296609 +pos,POS-C010877,CCc1ccc(CC(=O)N2CCC(c3nccc(C)n3)CC2)cc1,train,8,0,1,294619 +pos,POS-C010878,CCc1ccc(CC(C)(C)/C=N/NC(=O)Cc2ccccc2)cc1,train,8,0,1,321565 +pos,POS-C010881,CCc1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1,train,29,0,1,252839 +pos,POS-C010882,CCc1ccc(CN(C(=O)c2ccc(C(C)(C)C)cc2)C2CCS(=O)(=O)C2)cc1,train,5,0,1,371180 +pos,POS-C010884,CCc1ccc(CN2CCCNC(=O)C2Cc2ccccc2)o1,train,5,0,1,263906 +pos,POS-C010885,CCc1ccc(CNC(=O)CC2CCN(C(=O)c3[nH]c(C)c(C)c3C)CC2)cc1,train,5,0,1,371805 +pos,POS-C010886,CCc1ccc(CNC(=O)Cc2nnc(-c3ccccn3)o2)cc1,train,8,0,1,473119 +pos,POS-C010889,CCc1ccc(Cn2nnc(C(=O)NCc3ccc(F)cc3)c2N)cc1,train,8,0,1,252028 +pos,POS-C010890,CCc1ccc(N(C(=O)Nc2ccccc2OC)C2=NCCC2)cc1,train,5,0,1,289644 +pos,POS-C010891,CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc(OCC3CCOCC3)c(CO)c2)cc1,train,8,0,1,550812 +pos,POS-C010894,CCc1ccc(N2CC(C(=O)Nc3cc(C)on3)CC2=O)cc1,train,5,0,1,175848 +pos,POS-C010896,CCc1ccc(NC(=O)COC(=O)c2c(F)cccc2F)cc1,train,5,0,1,466035 +pos,POS-C010898,CCc1ccc(NC(=O)CSc2ncnc3ccccc23)cc1,train,8,0,1,207803 +pos,POS-C010899,CCc1ccc(NC(=O)Cn2c(C(C)C)nc3cc4c(cc32)OCCO4)cc1,train,6,0,1,339552 +pos,POS-C010900,CCc1ccc(NC(=O)Cn2nc3cc(C)nc(Nc4ccc(F)c(C)c4)n3c2=O)cc1,train,8,0,1,352294 +pos,POS-C010901,CCc1ccc(NC(=O)N2CCC3(C2)NC(=O)N(C(C)C)C3=O)cc1F,train,8,0,1,475796 +pos,POS-C010902,CCc1ccc(NC(=O)N2CCCC2C(C#N)c2ccccc2)cc1,train,8,0,1,315500 +pos,POS-C010903,CCc1ccc(NC(=O)N2CCN(c3cnn4c(CC)nnc4c3)CC2)cc1,train,8,0,1,295750 +pos,POS-C010904,CCc1ccc(NC(=O)N2CCc3nc4cc(-c5ccccc5Cl)[nH]n4c(=O)c3C2)cc1,train,5,0,1,363474 +pos,POS-C010905,CCc1ccc(NC(=O)NCc2cn(C)c(=O)[nH]c2=O)cc1C,train,5,0,1,143603 +pos,POS-C010906,CCc1ccc(NC(=O)Nc2c[nH]c3ccccc23)cc1,train,5,0,1,167114 +pos,POS-C010910,CCc1ccc(NC(=O)c2ccc(=O)n(CCN3CCCC3)c2)cc1,train,8,0,1,295000 +pos,POS-C010911,CCc1ccc(NC(=O)c2ccc3c(c2)CCN3S(C)(=O)=O)cc1,train,5,0,1,217790 +pos,POS-C010913,CCc1ccc(NC2CC(=O)N(c3ccc(Cl)cc3C)C2=O)cc1,train,5,0,1,248189 +pos,POS-C010915,CCc1ccc(NS(=O)(=O)c2cc(-c3ccn[nH]3)sc2C)cc1,train,5,0,1,130892 +pos,POS-C010917,CCc1ccc(O)c(C(=O)N2CCC(NC(=O)C3CC3)CC2)c1,train,5,0,1,230805 +pos,POS-C010918,CCc1ccc(O)c(C(=O)NC2CCN(c3nccn3C)CC2)c1,train,8,0,1,476384 +pos,POS-C010919,CCc1ccc(O)c(NC(=O)CC(C)C2CCCNC2)c1,train,8,0,1,195533 +pos,POS-C010920,CCc1ccc(O)c(NC(=O)CCc2nc(C)no2)c1,train,5,0,1,68963 +pos,POS-C010921,CCc1ccc(O)c(NS(=O)(=O)c2c(C)nn(C)c2C)c1,train,8,0,1,73720 +pos,POS-C010922,CCc1ccc(OC(C)C(=O)Nc2cccc(OCC3CCCO3)c2)cc1,train,8,0,1,342736 +pos,POS-C010923,CCc1ccc(OC)c(S(=O)(=O)Nc2ccc(C(=O)c3cccs3)cc2)c1,train,5,0,1,538119 +pos,POS-C010924,CCc1ccc(OCC(=O)NNC(=O)c2cc(C)[nH]n2)cc1,train,5,0,1,100740 +pos,POS-C010926,CCc1ccc(OCC(=O)Nc2cnn(CC)c(=O)c2N2CCCCC2)cc1,train,8,0,1,324299 +pos,POS-C010927,CCc1ccc(OCC(O)Cn2c(SC(C)CC)nc3c2c(=O)[nH]c(=O)n3C)cc1,train,5,0,1,488635 +pos,POS-C010928,CCc1ccc(OCC2NCCc3cc(OC)c(OC)cc32)cc1,train,8,0,1,296000 +pos,POS-C010929,CCc1ccc(OCCCC(=O)Nc2cc(C)ccc2OC)cc1,train,8,0,1,295961 +pos,POS-C010931,CCc1ccc(OCc2ccccc2C(=O)Nc2ccc3nc(C)cc(N)c3c2)cc1,train,5,0,1,384574 +pos,POS-C010932,CCc1ccc(Oc2nccnc2N2CCC(C(=O)NC(C)c3ccccc3)CC2)cc1,train,5,0,1,387241 +pos,POS-C010933,CCc1ccc(S(=O)(=O)C2CS(=O)(=O)CC2NCCC2=CCCCC2)cc1,train,5,0,1,300673 +pos,POS-C010935,CCc1ccc(S(=O)(=O)N2CCC(N3CCC(O)C3)CC2)cc1,train,8,0,1,471532 +pos,POS-C010936,CCc1ccc(S(=O)(=O)N2CCC(c3nnc(CC)s3)CC2)cc1,train,8,0,1,189940 +pos,POS-C010937,CCc1ccc(S(=O)(=O)N2CCCC(Cc3nc(-c4ccccc4C)no3)C2)s1,train,8,0,1,320056 +pos,POS-C010938,CCc1ccc(S(=O)(=O)N2CCN(CC(O)C3CC3)CC2)s1,train,8,0,1,113611 +pos,POS-C010939,CCc1ccc(S(=O)(=O)N2CCc3nc4ccc(F)cn4c(=O)c3C2)s1,train,5,0,1,164211 +pos,POS-C010940,CCc1ccc(S(=O)(=O)NCC2CCN(C(C)C)CC2)s1,train,8,0,1,114688 +pos,POS-C010941,CCc1ccc(S(=O)(=O)NCc2cccnc2-c2ccco2)s1,train,8,0,1,127443 +pos,POS-C010943,CCc1ccc(S(=O)(=O)N[C@@H](C)c2cccnc2)cc1C(=O)O,train,8,0,1,135103 +pos,POS-C010945,CCc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCCc2c[nH]c3ccccc23)cc1,train,8,0,1,340958 +pos,POS-C010946,CCc1ccc(S(=O)(=O)c2cnc(N3CCN(c4ccccn4)CC3)nc2N)cc1,train,8,0,1,318890 +pos,POS-C010947,CCc1ccc(S(C)(=O)=O)cc1C(=O)Nc1cc(C2CCOCC2)[nH]n1,train,8,0,1,228652 +pos,POS-C010948,CCc1ccc2[nH]c(C)c(CN3CCCCC3CC)c(=O)c2c1,train,8,0,1,298723 +pos,POS-C010951,CCc1ccc2nc(-c3cccc(OC)c3)cc(C(=O)NCc3ccco3)c2c1,train,7,0,1,548717 +pos,POS-C010954,CCc1ccc2nc(N(Cc3ccccn3)C(=O)c3ccco3)sc2c1,train,8,0,1,276731 +pos,POS-C010955,CCc1ccc2nc(Nc3nc(=O)c4c([nH]3)CCCC4)nc(C)c2c1,train,5,0,1,257084 +pos,POS-C010956,CCc1ccc2nc(Nc3ncc4c(n3)CC(c3ccccc3)CC4=O)nc(C)c2c1,train,8,0,1,375145 +pos,POS-C010959,CCc1ccc2occ(C(=O)N3CCCCC3c3noc(CC)n3)c2c1,train,8,0,1,289726 +pos,POS-C010960,CCc1ccc2occ(C(=O)NC3CCCN(c4cc(N5CCOCC5)ncn4)C3)c2c1,train,8,0,1,369586 +pos,POS-C010961,CCc1cccc(-n2nnnc2N2CCN(C(=O)Nc3ccc(C)c(F)c3)CC2)c1,train,5,0,1,487668 +pos,POS-C010962,CCc1cccc(C)c1N(C(=O)CCl)C(C)COC,train,8,0,1,109927 +pos,POS-C010963,CCc1cccc(C)c1N(C(=O)CCl)[C@@H](C)COC,train,5,0,1,109922 +pos,POS-C010964,CCc1cccc(C)c1NC(=O)C1C2CCC(O2)C1C(=O)O,train,5,0,1,185748 +pos,POS-C010966,CCc1cccc(C)c1NC(=O)COc1ccccc1C(=O)Nc1ccc(C#N)cc1,train,5,0,1,375070 +pos,POS-C010968,CCc1cccc(C)c1NC(=O)CSc1nc2ccccc2s1,train,8,0,1,211225 +pos,POS-C010969,CCc1cccc(C)c1NC(=O)CSc1nccnc1N1CCCC(C)C1,train,8,0,1,488682 +pos,POS-C010970,CCc1cccc(C)c1NC(=O)CSc1nnc(CNC(=O)c2cccc(C)c2)n1C,train,8,0,1,357178 +pos,POS-C010971,CCc1cccc(C)c1NC(=O)CSc1nnc(N)s1,train,8,0,1,507858 +pos,POS-C010973,CCc1cccc(C)c1NC(=O)Cn1nc(N2CCOCC2)c2ccccc2c1=O,train,8,0,1,356192 +pos,POS-C010974,CCc1cccc(C)c1NC(=O)c1ccc(-n2cccn2)cc1,train,8,0,1,479279 +pos,POS-C010977,CCc1cccc(C)c1Nc1c(-c2ccccc2O)nc2cnccn12,train,5,0,1,308954 +pos,POS-C010978,CCc1cccc(CC(=O)N2CCC(CS(C)(=O)=O)C2)c1,train,8,0,1,464236 +pos,POS-C010979,CCc1cccc(CC(=O)N2CCN(c3cc(N4CCOCC4)ncn3)CC2)c1,train,8,0,1,344607 +pos,POS-C010980,CCc1cccc(CC(=O)NC2CCCc3cn[nH]c32)c1,train,8,0,1,182845 +pos,POS-C010981,CCc1cccc(CC(=O)NC2CCc3[nH]ncc3C2)c1,train,8,0,1,182829 +pos,POS-C010983,CCc1cccc(CC(=O)NC[C@]23CNC[C@@]2(C(F)(F)F)C3)c1,train,8,0,1,182472 +pos,POS-C010984,CCc1cccc(CC)c1C(OCCN(C)C)c1ccncc1,train,13,0,2,298691 +pos,POS-C010985,CCc1cccc(CC)c1NC(=O)CCc1ccc(S(=O)(=O)NC(C)(C)C)cc1,train,5,0,1,360018 +pos,POS-C010987,CCc1cccc(CC)c1NC(=O)COC(=O)c1ccco1,train,5,0,1,468905 +pos,POS-C010989,CCc1cccc(CC)c1NC(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2C1,train,5,0,1,553176 +pos,POS-C010990,CCc1cccc(CC)c1NC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC(F)(F)F)nc1-2,train,5,0,1,555264 +pos,POS-C010991,CCc1cccc(CN[C@H]2CCC(=O)N[C@@H]2c2cnn(C)c2)c1,train,8,0,1,476080 +pos,POS-C010992,CCc1cccc(NC(=O)CCc2c(C)nc3nc(-c4cc(OC)cc(OC)c4)nn3c2C)c1,train,3,0,1,386920 +pos,POS-C010993,CCc1cccc(NC(=O)CSc2ncnn2-c2ccccc2)c1,train,8,0,1,211890 +pos,POS-C010994,CCc1cccc(NC(=O)Cc2nnc(-c3cnccn3)o2)c1,train,13,0,2,461837 +pos,POS-C010996,CCc1cccc(NS(=O)(=O)c2c[nH]c3ncccc23)c1,train,5,0,1,90609 +pos,POS-C010997,CCc1cccc(OCC(=O)Nc2cccc(C(=O)N3CCCCC3)c2)c1,train,8,0,1,340859 +pos,POS-C010998,CCc1cccc(S(=O)(=O)N=S2(=O)CCCC2)c1,train,5,0,1,506158 +pos,POS-C010999,CCc1cccc2c(C3CCN(c4ncccc4C(=O)N(C)C)CC3)c[nH]c12,train,8,0,1,357837 +pos,POS-C011000,CCc1cccc2c(CC(=O)N3CCC4(CC3)NC(=O)C(CC)O4)c[nH]c12,train,8,0,1,322964 +pos,POS-C011001,CCc1cccc2c(CC(=O)N3C[C@@H](OC)C[C@@H]3c3nnc(C)o3)c[nH]c12,train,5,0,1,293298 +pos,POS-C011003,CCc1cccc2c1N(C(=O)c1cc(OC)no1)CC2,train,8,0,1,513363 +pos,POS-C011005,CCc1cccc2c1OCCC2NC(=O)C1(NC(C)=O)CCCCC1,train,5,0,1,298776 +pos,POS-C011006,CCc1cccc2c1OCCC2NC(=O)N1CCNC(=O)C1,train,5,0,1,145390 +pos,POS-C011007,CCc1cccc2c1c(O)c(C(=O)N(CC)c1ccccc1)c(=O)n2C,train,8,0,1,313146 +pos,POS-C011008,CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)NCC1CC(=O)N(Cc2ccccc2)C1)OCC3,train,5,0,1,403399 +pos,POS-C011010,CCc1cccc2sc(N3CCC(N(C)S(=O)(=O)C4CC4)C3)nc12,train,8,0,1,189956 +pos,POS-C011014,CCc1ccccc1-n1c(C)cn2c3c(=O)[nH]c(=O)n(C)c3nc12,train,5,0,1,168942 +pos,POS-C011015,CCc1ccccc1-n1c(COc2ccccc2C)nnc1SCC(N)=O,train,5,0,1,287688 +pos,POS-C011016,CCc1ccccc1-n1cc(C(=O)O)nn1,train,8,0,1,11660 +pos,POS-C011018,CCc1ccccc1C(=O)N1CCC(OC)(C(=O)O)C1,train,8,0,1,104803 +pos,POS-C011019,CCc1ccccc1C(=O)NC1CCN(C2CCN(C)C2=O)CC1,train,8,0,1,270048 +pos,POS-C011021,CCc1ccccc1COc1ccccc1C(=O)Nc1cccnc1,train,8,0,1,308459 +pos,POS-C011023,CCc1ccccc1N1C(=O)CC(N2CCc3ccccc32)C1=O,train,8,0,1,282375 +pos,POS-C011024,CCc1ccccc1N1C(=O)c2ccc(Oc3ccccc3OC)cc2C1=O,train,3,0,1,491567 +pos,POS-C011025,CCc1ccccc1N1CC(C(=O)Nc2ccc(CC(=O)N(C)C)cc2)CC1=O,train,8,0,1,547493 +pos,POS-C011026,CCc1ccccc1N1CC(C(=O)Nc2n[nH]c(C)n2)CC1=O,train,5,0,1,139982 +pos,POS-C011027,CCc1ccccc1N1CC(C(=O)O)CC1=O,train,8,0,1,44274 +pos,POS-C011029,CCc1ccccc1NC(=O)C1CCCCN1S(=O)(=O)c1ccc2c(c1)nnn2CCOC,train,8,0,1,359028 +pos,POS-C011030,CCc1ccccc1NC(=O)CC(NCC1CCCO1)C(=O)O,train,16,0,1,192927 +pos,POS-C011031,CCc1ccccc1NC(=O)COc1ccc(-n2cccn2)nn1,train,10,0,2,168776 +pos,POS-C011032,CCc1ccccc1NC(=O)COc1nc(C)nc2ccccc12,train,8,0,1,249367 +pos,POS-C011033,CCc1ccccc1NC(=O)CSC1=NC(C)(C)Nc2ccccc21,train,8,0,1,290052 +pos,POS-C011034,CCc1ccccc1NC(=O)CSCC(=O)Nc1ccc(C)cc1,train,5,0,1,534810 +pos,POS-C011035,CCc1ccccc1NC(=O)Cc1csc(Nc2ccccn2)n1,train,5,0,1,211867 +pos,POS-C011036,CCc1ccccc1NC(=O)Cc1sc(C)nc1-c1cccs1,train,7,0,1,211233 +pos,POS-C011037,CCc1ccccc1NC(=O)Cn1nc2n(C)c(=O)c3c(c(-c4ccccc4)cn3C)n2c1=O,train,8,0,1,376133 +pos,POS-C011038,CCc1ccccc1NC(=O)NC1CC(=O)N(c2ccc(OC)c(OC)c2)C1,train,5,0,1,320180 +pos,POS-C011039,CCc1ccccc1NC(=O)Nc1cc(N2CCN(C)CC2)ncn1,train,5,0,1,232392 +pos,POS-C011043,CCc1ccccc1NC(=O)c1ccnc2ccc(OC)cc12,train,7,0,1,246089 +pos,POS-C011044,CCc1ccccc1NC(=O)c1cnn(-c2ccccc2)c1C,train,8,0,1,479205 +pos,POS-C011046,CCc1ccccc1NS(=O)(=O)c1cc(-c2nc(C)cs2)sc1C,train,5,0,1,171456 +pos,POS-C011047,CCc1ccccc1NS(=O)(=O)c1cc2n(c1)CCN(CC)C2=O,train,5,0,1,183791 +pos,POS-C011048,CCc1ccccc1OC[C@@H](O)CN[C@H]1CCCc2ccccc21,train,23,0,1,323680 +pos,POS-C011049,CCc1ccccc1OCc1nnc2n1CCOCC2,train,8,0,1,102632 +pos,POS-C011050,CCc1ccccc1S(=O)(=O)N(CC(=O)O)Cc1cccnc1,train,8,0,1,135119 +pos,POS-C011051,CCc1ccccc1S(=O)(=O)N1CCc2nc3cc[nH]n3c(=O)c2C1,train,8,0,1,172658 +pos,POS-C011052,CCc1ccccc1S(=O)(=O)NC(CC1CCOC1)C(=O)O,train,5,0,1,109735 +pos,POS-C011053,CCc1ccccc1S(=O)(=O)Nc1nnc(C(C)(C)C)o1,train,5,0,1,73715 +pos,POS-C011054,CCc1cccnc1-c1noc(C2CN(C(C)=O)C2)n1,train,5,0,1,510139 +pos,POS-C011055,CCc1cccnc1C(=O)N1CCCC(S(C)(=O)=O)CC1,train,8,0,1,110361 +pos,POS-C011056,CCc1cccnc1C(=O)N1CCN(c2cccc(C)c2)CC1,train,8,0,1,261681 +pos,POS-C011057,CCc1cccnc1C(=O)N1CCNCC1c1cccc(Cl)c1,train,8,0,1,529937 +pos,POS-C011058,CCc1cccnc1C(=O)NC(C)C(=O)N1CCS(=O)(=O)CC1,train,8,0,1,108823 +pos,POS-C011059,CCc1cccnc1C(=O)NC1CCN(C(=O)C2CC2)CC1,train,8,0,1,470283 +pos,POS-C011060,CCc1cccnc1C(=O)Nc1cccc(-c2nnc(C)n2C)c1,train,8,0,1,214551 +pos,POS-C011061,CCc1cccnc1CNS(=O)(=O)c1cc(C(=O)O)cc(C)c1C,train,8,0,1,180419 +pos,POS-C011063,CCc1cccnc1NC(=O)c1cc(C(C)(C)C)on1,train,8,0,1,102640 +pos,POS-C011066,CCc1ccnc(C(=O)N2CCC(C(=O)N3CCCC3)CC2)c1,train,8,0,1,232919 +pos,POS-C011067,CCc1ccnc(C(=O)N2CCNC(c3ccc(Cl)cc3)C2)c1,train,8,0,1,529945 +pos,POS-C011069,CCc1ccnc(C(=O)Nc2cc(C3CCCC3)[nH]n2)c1,train,8,0,1,143242 +pos,POS-C011070,CCc1ccncc1NC(=O)c1ccn(CC(F)(F)F)n1,train,7,0,1,39919 +pos,POS-C011072,CCc1ccsc1C(=O)Nc1nnc(C)n1C1CC1,train,8,0,1,46200 +pos,POS-C011075,CCc1cnc(CN(C)C(=O)c2cnnn2C)s1,train,8,0,1,16796 +pos,POS-C011076,CCc1cnc(N2CC(CN(C)S(=O)(=O)C3CC3)C2)nc1,train,16,0,1,78134 +pos,POS-C011077,CCc1cnc(N2CC(Oc3ccnc(C(F)(F)F)c3)C2)nc1,train,8,0,1,89867 +pos,POS-C011078,CCc1cnc(N2CC(n3c(C(C)C)nc4ccccc43)C2)nc1,train,8,0,1,262690 +pos,POS-C011079,CCc1cnc(N2CCC(COc3ccc(C(C)(C)C)nn3)C2)nc1,train,8,0,1,270570 +pos,POS-C011080,CCc1cnc(N2CCC(COc3ccc(C)nn3)CC2)nc1,train,5,0,1,190975 +pos,POS-C011081,CCc1cnc(N2CCC(COc3ccncc3Cl)CC2)nc1,train,5,0,1,182222 +pos,POS-C011083,CCc1cnc(N2CCC(Oc3ccncc3Br)C2)nc1,train,8,0,1,458152 +pos,POS-C011087,CCc1cnc(N2CCCC(COc3ccnc(C)c3)C2)nc1,train,8,0,1,476221 +pos,POS-C011089,CCc1cnc(N2CCN(c3cc(-n4cccn4)ncn3)CC2)nc1,train,5,0,1,181780 +pos,POS-C011090,CCc1cnc(N2CCN(c3ccc(-c4ccncc4)nn3)CC2)nc1,train,5,0,1,257512 +pos,POS-C011092,CCc1cnc(N2CCN(c3nc(C)c(F)c(=O)[nH]3)CC2)nc1,train,5,0,1,102578 +pos,POS-C011093,CCc1cnc(N2CCN(c3nc4ccccc4s3)CC2)nc1,train,8,0,1,177762 +pos,POS-C011094,CCc1cnc(N2CCN(c3ncnc4c3ncn4C)CC2)nc1,train,8,0,1,144497 +pos,POS-C011095,CCc1cnc(OC2CCN(C(=O)C3CC(=O)N(c4ccccc4)C3)CC2)nc1,train,8,0,1,341229 +pos,POS-C011096,CCc1cnc(OC2CCN(C(=O)C3CC(F)(F)C3)CC2)nc1,train,5,0,1,144930 +pos,POS-C011098,CCc1cnc(OC2CCN(C(=O)N3CCOCC3)CC2)nc1,train,5,0,1,464738 +pos,POS-C011100,CCc1cnc(OC2CCN(C(=O)c3cn(C)nn3)CC2)nc1,train,5,0,1,107312 +pos,POS-C011103,CCc1cnc(OC2CCN(C3Cc4ccccc4C3)CC2)nc1,train,8,0,1,294669 +pos,POS-C011106,CCc1cnc(OC2CCN(S(=O)(=O)C3CC3)CC2)nc1,train,8,0,1,76943 +pos,POS-C011108,CCc1cnc(OC2CCN(c3ncccc3Cl)CC2)nc1,train,5,0,1,136933 +pos,POS-C011109,CCc1cnc2c(c1NC(CC)CO)c(=O)n(C)c(=O)n2C,train,8,0,1,111132 +pos,POS-C011110,CCc1cnc2c(c1NCc1ccccn1)c(=O)n(C)c(=O)n2C,train,7,0,1,177477 +pos,POS-C011111,CCc1cnc2c(c1SCC(=O)N1CCN(c3ccccc3)CC1)c(=O)n(C)c(=O)n2C,train,5,0,1,357217 +pos,POS-C011113,CCc1cnccc1C(=O)NC[C@H]1CC[C@@H](c2ncn[nH]2)O1,train,8,0,1,103781 +pos,POS-C011114,CCc1cnccc1C(C)NC(=O)c1cc(C)nn1C,train,8,0,1,514421 +pos,POS-C011118,CCc1cnn2c(NCc3cccnc3)cc(N3CCCC[C@H]3CCO)nc12,train,6,0,1,324488 +pos,POS-C011119,CCc1csc(-c2ccc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc2)n1,train,8,0,1,353751 +pos,POS-C011121,CCc1csc(-c2ccc(S(=O)(=O)NC(CC)c3cccs3)s2)n1,train,8,0,1,134866 +pos,POS-C011124,CCc1csc(-n2cc(C(=O)O)cn2)n1,train,5,0,1,446420 +pos,POS-C011125,CCc1csc(C2CCCN(c3ncnc4[nH]ccc34)C2)n1,train,5,0,1,140458 +pos,POS-C011126,CCc1csc(CC(=O)NC(CN2CCOCC2)c2ccc(C)cc2)n1,train,8,0,1,484568 +pos,POS-C011127,CCc1n[nH]c(=O)c(C(=O)Nc2ccc(C(=O)O)cc2)c1CC,train,5,0,1,131213 +pos,POS-C011128,CCc1n[nH]c(=O)c(CNC(=O)C2CC23CCOCC3)c1CC,train,8,0,1,194474 +pos,POS-C011130,CCc1n[nH]c(C(=O)N2CCCCCC2)c1Cl,train,8,0,1,31138 +pos,POS-C011131,CCc1n[nH]c(C(=O)N2C[C@H](NC(=O)CCc3cn[nH]c3)[C@@H](c3cnn(C)c3)C2)c1Cl,train,5,0,1,294478 +pos,POS-C011132,CCc1n[nH]c(CNC(=O)NC2(C)CCCC2)n1,train,5,0,1,33095 +pos,POS-C011133,CCc1nc(-c2cc(S(=O)(=O)NCC(=O)NC3CCCc4ccccc43)c(C)s2)no1,train,5,0,1,542670 +pos,POS-C011134,CCc1nc(-c2cc(S(=O)(=O)Nc3ccc(F)cc3F)c(C)s2)cs1,train,5,0,1,120360 +pos,POS-C011135,CCc1nc(-c2ccc(Cl)c(F)c2)nn1CC(=O)NCc1cc(Cl)cc(Cl)c1,train,4,0,1,532705 +pos,POS-C011136,CCc1nc(-c2ccc(N3CCN(C(=O)COC)CC3)nc2)no1,train,8,0,1,146778 +pos,POS-C011137,CCc1nc(-c2ccc(S(=O)(=O)N3CCC(C(=O)NC4CCCCC4)CC3)cc2)no1,train,5,0,1,345271 +pos,POS-C011139,CCc1nc(-c2cccc(C)c2)c(-c2ccnc(NC(=O)c3ccccc3)c2)s1,train,9,0,1,363148 +pos,POS-C011140,CCc1nc(-c2ccccc2NC(=O)C(C)Oc2ccccc2F)n[nH]1,train,8,0,1,248857 +pos,POS-C011141,CCc1nc(-c2ccccc2NC(=O)C2CCCC2)n[nH]1,train,8,0,1,143303 +pos,POS-C011144,CCc1nc(-n2cccc2)sc1C(=O)NC1CCC(C)CC1,train,9,0,1,190719 +pos,POS-C011146,CCc1nc(-n2cccc2)sc1C(=O)O,train,8,0,1,491 +pos,POS-C011147,CCc1nc(-n2nnc3cc(C)c(C)cc32)c2c3c(sc2n1)CCCC3,train,5,0,1,285522 +pos,POS-C011148,CCc1nc(=O)c2ccccc2n1-c1cccc(C(F)(F)F)c1,train,6,0,1,157695 +pos,POS-C011149,CCc1nc(C#N)c(N2CCN(c3cc(Nc4ccc(C)cc4)ncn3)CC2)o1,train,8,0,1,316235 +pos,POS-C011150,CCc1nc(C#N)c(NCC(c2ccccc2)N2CCOCC2)o1,train,8,0,1,225505 +pos,POS-C011151,CCc1nc(C#N)cc(N2CCC([C@@H]3CC[C@H](C(=O)N(C)C)O3)CC2)n1,train,8,0,1,270618 +pos,POS-C011154,CCc1nc(C(=O)O)nn1-c1ccccc1,train,8,0,1,11652 +pos,POS-C011156,CCc1nc(C(=O)O)nn1-c1ccccc1F,train,6,0,1,503495 +pos,POS-C011157,CCc1nc(C(C)C)ccc1C(=O)N1CCCN(C(C)=O)CC1,train,8,0,1,235824 +pos,POS-C011158,CCc1nc(C(C)C)ccc1C(=O)O,train,8,0,1,16862 +pos,POS-C011159,CCc1nc(C(C)NC(=O)NC2CCCc3cn[nH]c32)n[nH]1,train,5,0,1,77410 +pos,POS-C011161,CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(OC)c2)nc1NC1CCOCC1,train,22,0,1,404426 +pos,POS-C011163,CCc1nc(C)c(C(=O)N2CCC(C)(C(=O)O)C2)s1,train,5,0,1,48935 +pos,POS-C011165,CCc1nc(C)c(C(=O)O)s1,train,8,0,1,434545 +pos,POS-C011166,CCc1nc(C)c2c(C)c(C(=O)O)sc2n1,train,6,0,1,13120 +pos,POS-C011168,CCc1nc(C)cc(NCC2CCN(C(C)=O)CC2)n1,train,8,0,1,113722 +pos,POS-C011171,CCc1nc(C)cn2nc(-c3cc(=O)n4cc(C5CCN(C)CC5)cc(C)c4n3)cc12,train,6,0,1,549367 +pos,POS-C011173,CCc1nc(C2CCCN2C(=O)Nc2ccncc2)no1,train,8,0,1,69709 +pos,POS-C011174,CCc1nc(C2CCN(C(=O)c3ccc(OC)nc3OC)CC2)n[nH]1,train,8,0,1,191446 +pos,POS-C011175,CCc1nc(C2CN(C(=O)c3ccc(OC)cc3)Cc3cn[nH]c32)n[nH]1,train,8,0,1,219698 +pos,POS-C011178,CCc1nc(CC(=O)O)cs1,train,8,0,1,434489 +pos,POS-C011179,CCc1nc(CN2CCCCC2c2nnc(C3CCC3)o2)cs1,train,8,0,1,193409 +pos,POS-C011181,CCc1nc(CNC(=O)N2CCC(CN3CCNC3=O)CC2)co1,train,8,0,1,153843 +pos,POS-C011184,CCc1nc(CNc2cccc3c2C(=O)NC3)no1,train,5,0,1,42316 +pos,POS-C011185,CCc1nc(N)n(CC(=O)NCc2ccc(F)cc2F)c(=O)c1C,train,5,0,1,133876 +pos,POS-C011186,CCc1nc(N)n(CC(=O)Nc2cccc(C)c2C)c(=O)c1C,train,5,0,1,188100 +pos,POS-C011187,CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1,train,13,0,1,505501 +pos,POS-C011188,CCc1nc(N)sc1C(=O)O,train,8,0,1,430664 +pos,POS-C011189,CCc1nc(N2CC3CN(C(=O)C4CC=CCC4)CC3C2)[nH]c(=O)c1F,train,8,0,1,266631 +pos,POS-C011190,CCc1nc(N2CC3CN(C(=O)c4cncc(Br)c4)CC3C2)[nH]c(=O)c1F,train,5,0,1,212233 +pos,POS-C011193,CCc1nc(N2CCN(c3ncccn3)CC2)c2ccsc2n1,train,8,0,1,462808 +pos,POS-C011194,CCc1nc(N2CCN3C(=O)CCC3C2)c2scc(C)c2n1,train,6,0,1,519697 +pos,POS-C011196,CCc1nc(NS(=O)(=O)c2cc(C)ccc2C)no1,train,5,0,1,27773 +pos,POS-C011197,CCc1nc(Nc2cnn(Cc3ccccn3)c2)c2ccsc2n1,train,5,0,1,165722 +pos,POS-C011198,CCc1nc(Nc2nc3ccccc3s2)nc2c1CCCC2,train,6,0,1,468163 +pos,POS-C011200,CCc1nc(OCC(=O)Nc2cccc(C(C)=O)c2)c2ccccc2n1,train,8,0,1,280338 +pos,POS-C011203,CCc1nc2c(C)cc(N3CCN(CC(=O)N4CC(O)C4)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1,train,4,0,1,406106 +pos,POS-C011208,CCc1nc2c(NC(=O)c3ccc(C(F)(F)F)cc3)cccn2n1,train,8,0,1,119051 +pos,POS-C011210,CCc1nc2c(NC(=O)c3ccc(F)c(Cl)c3)cccn2n1,train,5,0,1,83169 +pos,POS-C011211,CCc1nc2c(NC(=O)c3ccccc3Br)cccn2n1,train,5,0,1,84984 +pos,POS-C011212,CCc1nc2cc(-c3noc(-c4cc5ccccc5oc4=O)n3)ccc2o1,train,5,0,1,481213 +pos,POS-C011213,CCc1nc2cc(-c3noc(-c4ccc5c(c4)OCO5)n3)ccc2o1,train,5,0,1,471853 +pos,POS-C011214,CCc1nc2cc(-c3noc(-c4cccc5[nH]ccc45)n3)ccc2o1,train,6,0,1,477719 +pos,POS-C011215,CCc1nc2cc(-c3noc(-c4nccc5ccccc45)n3)ccc2o1,train,3,0,1,274136 +pos,POS-C011216,CCc1nc2cc(-c3noc(C4(c5ccccc5)CC4)n3)ccc2o1,train,8,0,1,276697 +pos,POS-C011217,CCc1nc2cc(-c3noc(CCc4ccccc4OC)n3)ccc2o1,train,5,0,1,280333 +pos,POS-C011219,CCc1nc2cc(CNC(=O)Cc3ccccc3C)ccc2n1C,train,6,0,1,289292 +pos,POS-C011220,CCc1nc2cc(N3CCCC(C(=O)N(C)C)C3)cnc2nc1CC,train,15,0,2,270546 +pos,POS-C011221,CCc1nc2cc(N3CCCC(C(=O)Nc4ccc(OC)cc4OC)C3)cnc2nc1CC,train,8,0,1,380885 +pos,POS-C011222,CCc1nc2cc3c(cc2n1CC(=O)N1CCCCC1)OCCO3,train,6,0,1,228362 +pos,POS-C011224,CCc1nc2ccc(C(=O)N3Cc4cccnc4C3)cc2s1,train,13,0,2,162437 +pos,POS-C011225,CCc1nc2ccc(C(=O)NC3CCC(CO)CC3)cc2nc1CC,train,16,0,1,297840 +pos,POS-C011227,CCc1nc2ccc(Cl)cn2c1C(=O)NCc1cc(C)ccn1,train,5,0,1,467430 +pos,POS-C011228,CCc1nc2ccc(Cl)cn2c1C(=O)Nc1ccc(F)c(NC(N)=O)c1,train,8,0,1,161070 +pos,POS-C011230,CCc1nc2ccccc2c(=O)n1/N=C/c1ccc(Cl)cc1,train,8,0,1,465763 +pos,POS-C011231,CCc1nc2ccccc2c(C(=O)NCC(=O)N2CCOCC2)c1C,train,13,0,1,261979 +pos,POS-C011232,CCc1nc2ccccc2c(C(=O)Nc2c(C)cccc2C)c1C,train,7,0,1,312970 +pos,POS-C011234,CCc1nc2ccccc2n1C1CCN(C(=O)C(C)NC(C)=O)CC1,train,8,0,1,269080 +pos,POS-C011235,CCc1nc2ccccc2n1CC(=O)N1CCCCC1c1ncc[nH]1,train,8,0,1,262751 +pos,POS-C011237,CCc1nc2ccccc2n1CC(O)COc1ccc(C)c(C)c1,train,8,0,1,292405 +pos,POS-C011238,CCc1nc2oc3ccc(Br)cc3c(=O)c2c(=O)n1Cc1ccco1,train,4,0,1,471839 +pos,POS-C011239,CCc1nc2sc(C(=O)Nc3ccc(F)cc3)c(N)c2cc1C,train,8,0,1,164254 +pos,POS-C011242,CCc1nc2sc(C(c3cccc(Br)c3)N3CCN(C)CC3)c(O)n2n1,train,8,0,1,223270 +pos,POS-C011244,CCc1nc2sc(C(c3ccco3)N3CCN(c4ccccc4F)CC3)c(O)n2n1,train,8,0,1,312867 +pos,POS-C011245,CCc1nc2sc(C)cn2c1C(=O)O,train,7,0,1,439485 +pos,POS-C011247,CCc1ncc(C(=O)O)[nH]1,train,6,0,1,430548 +pos,POS-C011248,CCc1ncc(CNC(=O)N2CCN(C(=O)N3CCCCC3)CC2)o1,train,8,0,1,196687 +pos,POS-C011249,CCc1ncc(NC(=O)N2CCC(Cc3ccc(F)cc3)C2)cn1,train,8,0,1,530311 +pos,POS-C011250,CCc1nccn1-c1c(C(=O)O)c(C)nn1C,train,8,0,1,15955 +pos,POS-C011251,CCc1nccn1CC1CCN(C(=O)Nc2ccccc2OC)CC1,train,8,0,1,269184 +pos,POS-C011252,CCc1nccn1CC1CCN(S(=O)(=O)c2ccc(C)cc2)CC1,train,8,0,1,233114 +pos,POS-C011254,CCc1nccn1Cc1nc(-c2cccc(C(F)(F)F)c2)no1,train,8,0,1,85839 +pos,POS-C011255,CCc1nccn1S(=O)(=O)c1ccc(Oc2ccc(S(=O)(=O)n3ccnc3CC)cc2)cc1,train,5,0,1,334727 +pos,POS-C011256,CCc1ncn(C)c1NC(=O)c1cc(-c2ccccc2)n(-c2ccccc2)n1,train,7,0,1,544973 +pos,POS-C011257,CCc1ncnc(N(C)CC2CCN(C(=O)c3[nH]c4ccccc4c3OC)CC2)c1F,train,8,0,1,357568 +pos,POS-C011258,CCc1ncnc(N(C)CC2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)c1F,train,5,0,1,292101 +pos,POS-C011259,CCc1ncnc(N(C)CC2CCN(Cc3noc(C)n3)CC2)c1F,train,8,0,1,471080 +pos,POS-C011261,CCc1ncnc(N(C)CC2CCN(c3ncnc4ccccc34)CC2)c1F,train,5,0,1,319734 +pos,POS-C011264,CCc1ncnc(N2CC(n3c(C4CC4)nc4ccccc43)C2)c1F,train,8,0,1,251996 +pos,POS-C011265,CCc1ncnc(N2CC3C(=O)N(c4ccccc4)C(=O)C3C2)c1F,train,7,0,1,206693 +pos,POS-C011266,CCc1ncnc(N2CC3CN(C4CCN(CC(F)(F)F)C4=O)CC3C2)c1F,train,8,0,1,226993 +pos,POS-C011267,CCc1ncnc(N2CC3CN(Cc4ncoc4C(C)C)CC3C2)c1F,train,8,0,1,268217 +pos,POS-C011269,CCc1ncnc(N2CC3CN(c4ccc(C#N)nc4)CC3C2)c1F,train,6,0,1,213342 +pos,POS-C011272,CCc1ncnc(N2CCC(N(C)S(C)(=O)=O)C2)c1F,train,8,0,1,31975 +pos,POS-C011274,CCc1ncnc(N2CCC(OCC#CCN3CCN(C)CC3)CC2)c1F,train,8,0,1,300722 +pos,POS-C011276,CCc1ncnc(N2CCC3CN(c4ccc(C#N)cn4)CC32)c1F,train,8,0,1,213353 +pos,POS-C011277,CCc1ncnc(N2CCCC(C(=O)N3CCSCC3)C2)c1F,train,6,0,1,150290 +pos,POS-C011279,CCc1ncnc(N2CCCN(Cc3ccn(C)c(=O)c3)CC2)c1F,train,8,0,1,230490 +pos,POS-C011280,CCc1ncnc(N2CCCN(S(=O)(=O)C3CC3)CC2)c1F,train,6,0,1,76598 +pos,POS-C011281,CCc1ncnc(N2CCCN(c3nc4ccsc4c(=O)n3C)CC2)c1F,train,5,0,1,530388 +pos,POS-C011282,CCc1ncnc(N2CCCN(c3nccc(C#N)n3)CC2)c1F,train,8,0,1,134311 +pos,POS-C011284,CCc1ncnc(N2CCN(C(=O)c3ccco3)CC2)c1F,train,8,0,1,95831 +pos,POS-C011286,CCc1ncnc(N2CCN(c3ncccn3)CC2)c1F,train,8,0,1,68582 +pos,POS-C011287,CCc1ncnc(N2CCN(c3ncnc4cc[nH]c34)CC2)c1F,train,8,0,1,134303 +pos,POS-C011289,CCc1ncnc(NCC2(c3ccccc3)CC(O)C2)c1F,train,8,0,1,179205 +pos,POS-C011291,CCc1ncnc(NCc2cccnc2N2CCCC2)c1F,train,9,0,1,142009 +pos,POS-C011293,CCc1ncnc(NCc2sc(C)nc2C)c1F,train,8,0,1,450178 +pos,POS-C011295,CCc1ncnc(OC2CCN(C(=O)CNC(C)=O)C2)c1F,train,5,0,1,73324 +pos,POS-C011296,CCc1ncnc(OC2CCN(C(=O)Cc3ccsc3)C2)c1F,train,16,0,2,134246 +pos,POS-C011297,CCc1ncnc(OC2CCN(C(=O)NCc3ccccc3)C2)c1F,train,5,0,1,220662 +pos,POS-C011298,CCc1ncnc(OC2CCN(C(=O)c3cccc(C#N)c3)C2)c1F,train,8,0,1,206653 +pos,POS-C011301,CCc1ncnc(OCC2CCN(c3nccc(OC)n3)CC2)c1F,train,8,0,1,186378 +pos,POS-C011303,CCc1ncncc1C(=O)NC1CCN(S(=O)(=O)CC)CC1,train,5,0,1,78318 +pos,POS-C011304,CCc1ncncc1C(=O)Nc1cc(C(F)(F)F)c[nH]c1=O,train,5,0,1,36770 +pos,POS-C011306,CCc1nn(-c2cc(Nc3c(F)cccc3F)ncn2)c(N)c1C#N,train,7,0,1,118911 +pos,POS-C011307,CCc1nn(-c2cc(Oc3ccccc3)ncn2)c(N)c1C#N,train,5,0,1,461632 +pos,POS-C011308,CCc1nn(C)c(C(=O)NCc2ccc(Oc3ccc(C)cc3)cc2)c1Cl,train,5,0,1,312273 +pos,POS-C011309,CCc1nn(C)c(CC)c1CNC(=O)N1CCC(CS(N)(=O)=O)CC1,train,8,0,1,155260 +pos,POS-C011310,CCc1nn(C)c(CC)c1S(=O)(=O)NC(C(=O)O)c1cccc(C)c1,train,5,0,1,190557 +pos,POS-C011311,CCc1nn(C)c(OC)c1CNC(=O)N1CCN(c2cccs2)CC1,train,8,0,1,471239 +pos,POS-C011313,CCc1nn(C)c2n[nH]c(NC(=O)c3ccc(C)cc3)c12,train,5,0,1,97249 +pos,POS-C011314,CCc1nn(C)cc1C(=O)N(Cc1cc(C)nc(N2CCCCC2)n1)CC(C)C,train,8,0,1,346791 +pos,POS-C011315,CCc1nn(C)cc1C(=O)N1CC[C@H]2CC[C@]21c1nnc(C(C)C)o1,train,7,0,1,233717 +pos,POS-C011316,CCc1nn(C)cc1C(=O)NC1c2ccccc2CC1O,train,5,0,1,137801 +pos,POS-C011317,CCc1nn(C)cc1C(=O)NCc1ccc(CO)cc1,train,5,0,1,102679 +pos,POS-C011318,CCc1nn(C)cc1C(=O)N[C@H]1CCC(=O)N[C@@H]1c1ccccc1,train,8,0,1,225340 +pos,POS-C011321,CCc1nn(C)cc1NC(=O)C1CCN(C(=O)N(C)C)CC1,train,8,0,1,114483 +pos,POS-C011323,CCc1nn(C)cc1NC(=O)N1CCC(c2ccccc2C)CC1,train,8,0,1,268741 +pos,POS-C011326,CCc1nn(C)cc1NC(=O)NCc1cc(C(F)(F)F)nn1C,train,8,0,1,452100 +pos,POS-C011329,CCc1nn(C)cc1NC(=O)c1ccn(C(C)C)n1,train,8,0,1,452617 +pos,POS-C011330,CCc1nn(C)cc1NC(=O)c1csc(C(C)(C)C)n1,train,8,0,1,76038 +pos,POS-C011331,CCc1nn(C)cc1NS(=O)(=O)c1c(C)cnn1C,train,8,0,1,18136 +pos,POS-C011332,CCc1nn(C)cc1NS(=O)(=O)c1cc(C)c(F)cc1F,train,8,0,1,43035 +pos,POS-C011333,CCc1nn(C)cc1NS(=O)(=O)c1cc2c(cc1Cl)OCCO2,train,5,0,1,65336 +pos,POS-C011334,CCc1nn(CCCN2CCN(c3cccc(Cl)c3)CC2)c(=O)n1CCOc1ccccc1,train,16,0,1,381018 +pos,POS-C011335,CCc1nn(CCO)c(CC)c1Oc1cc(C#N)cc(C#N)c1,train,8,0,1,172039 +pos,POS-C011338,CCc1nn2c(CNC(=O)c3ccc(C(F)(F)F)cc3)c(-c3ccccc3)nc2s1,train,8,0,1,304103 +pos,POS-C011339,CCc1nn2c(CNS(=O)(=O)Cc3ccc(C)c(C)c3)c(-c3ccccc3)nc2s1,train,8,0,1,338104 +pos,POS-C011342,CCc1nn2c(c1-c1ccc(C)c(S(=O)(=O)N3CCCCCC3)c1)NC(=O)CCC2=O,train,8,0,1,343504 +pos,POS-C011344,CCc1nnc(-c2cc(NC(=O)C3CCN(C(C)=O)CC3)c(C)s2)o1,train,5,0,1,188743 +pos,POS-C011345,CCc1nnc(-c2ccc(=O)n(CC(=O)NCc3ccc(F)c(Cl)c3)c2)o1,train,5,0,1,203012 +pos,POS-C011346,CCc1nnc(-c2ccc(NC(=O)c3ccc(F)cc3)cc2)o1,train,8,0,1,159419 +pos,POS-C011347,CCc1nnc(-c2ccc(OC)c(I)c2)o1,train,16,0,2,11557 +pos,POS-C011348,CCc1nnc(-c2ccc(S(=O)(=O)N3CCCC(C)C3)o2)o1,train,8,0,1,73861 +pos,POS-C011350,CCc1nnc(-c2cccc(S(=O)(=O)NCc3ccccc3)c2)o1,train,5,0,1,167898 +pos,POS-C011351,CCc1nnc(C2CCN(C(=O)Cc3ccccc3)CC2)s1,train,8,0,1,184148 +pos,POS-C011354,CCc1nnc(C2CCN(c3cc(C)nc4cc(C)nn34)CC2)s1,train,5,0,1,189189 +pos,POS-C011355,CCc1nnc(C2CCN(c3ncnc4ccc(F)cc34)CC2)s1,train,6,0,1,171218 +pos,POS-C011357,CCc1nnc(C2CCN(c3ncnc4nc[nH]c34)CC2)s1,train,6,0,1,69888 +pos,POS-C011358,CCc1nnc(CNc2ccc(C(=O)N3CCCCC3C)c(Cl)c2)o1,train,8,0,1,226843 +pos,POS-C011359,CCc1nnc(NC(=O)C2(C)COC(c3ccccc3)OC2)s1,train,8,0,1,138973 +pos,POS-C011360,CCc1nnc(NC(=O)C2CC(=O)N(c3cccc(C)c3)C2)s1,train,5,0,1,135589 +pos,POS-C011361,CCc1nnc(NC(=O)CCCOc2ccc(Cl)cc2C)s1,train,8,0,1,98384 +pos,POS-C011362,CCc1nnc(NC(=O)CN2C(=O)C3CCCCC3C2=O)s1,train,8,0,1,72402 +pos,POS-C011364,CCc1nnc(NC(=O)CSc2nc(SC)ns2)s1,train,8,0,1,440278 +pos,POS-C011365,CCc1nnc(NC(=O)CSc2nnc(CNc3ccc(C)c(Cl)c3)n2-c2ccccc2)s1,train,8,0,1,333523 +pos,POS-C011367,CCc1nnc(NC(=O)NC2(c3ccc(F)cc3)CCOCC2)s1,train,5,0,1,518755 +pos,POS-C011368,CCc1nnc(NC(=O)c2cc(OC)c(OC)cc2OC)s1,train,8,0,1,69453 +pos,POS-C011369,CCc1nnc(NC(=O)c2ccc(-c3ccccc3Cl)o2)s1,train,5,0,1,456024 +pos,POS-C011370,CCc1nnc(NC(=O)c2ccc(F)nc2)s1,train,5,0,1,9105 +pos,POS-C011371,CCc1nnc(NC(=O)c2ccc(Oc3ccccc3)cc2)s1,train,8,0,1,162282 +pos,POS-C011372,CCc1nnc(NC(=O)c2ccc3c(c2)C(=O)N(C(C)(C)C)C3=O)s1,train,8,0,1,172642 +pos,POS-C011373,CCc1nnc(NC(=O)c2csc3c2CCC(C)C3)s1,train,5,0,1,69585 +pos,POS-C011376,CCc1nnc(SCC(=O)Nc2cccc(Br)c2)o1,train,5,0,1,449182 +pos,POS-C011379,CCc1nnc([C@H]2C[C@@H](O)CN2C(=O)C2CC2c2ccc(Cl)cc2Cl)o1,train,5,0,1,212316 +pos,POS-C011381,CCc1nnc([C@H]2C[C@@H](O)CN2C(=O)COc2ccc(F)c(Cl)c2)o1,train,5,0,1,129436 +pos,POS-C011382,CCc1nnc([C@H]2C[C@@H](O)CN2C(=O)Cc2coc3cc(C)c(C)cc23)o1,train,5,0,1,289902 +pos,POS-C011383,CCc1nnc([C@H]2C[C@@H](O)CN2C(=O)Cn2cc(C)c3ccccc32)o1,train,8,0,1,260240 +pos,POS-C011385,CCc1nnc([C@H]2C[C@@H](O)CN2C(=O)c2cc3ccc(C)cc3nc2C)o1,train,8,0,1,287714 +pos,POS-C011386,CCc1nnc([C@H]2C[C@@H](O)CN2C(=O)c2ccnc(OC3CCCCC3)c2)o1,train,8,0,1,297027 +pos,POS-C011387,CCc1nnc([C@H]2C[C@@H](O)CN2C(=O)c2csc3c2CCCC3)o1,train,5,0,1,183674 +pos,POS-C011388,CCc1nnc([C@H]2C[C@@H](O)CN2C(=O)c2csc3ccccc23)o1,train,5,0,1,167913 +pos,POS-C011389,CCc1nnc([C@H]2C[C@@H](O)CN2C(=O)c2sc(C3CCCC3)nc2C)o1,train,8,0,1,231888 +pos,POS-C011390,CCc1nnc2c(SCC(=O)Nc3ccccc3Br)nc3ccccc3n12,train,5,0,1,240826 +pos,POS-C011391,CCc1nnc2cc(N3CCN(Cc4ccc(C(C)C)cc4)CC3)cnn12,train,8,0,1,488690 +pos,POS-C011392,CCc1nnc2ccc(-c3noc(-c4cc(F)ccc4F)n3)cn12,train,6,0,1,116429 +pos,POS-C011394,CCc1nnc2ccc(N3CC4CN(C(=O)Cn5cnc(C)c(C)c5=O)CC4C3)nn12,train,5,0,1,488339 +pos,POS-C011395,CCc1nnc2ccc(N3CCOC4(CCC4)C3)nn12,train,8,0,1,73976 +pos,POS-C011397,CCc1nnc2sc(-c3ccc(NC(=O)c4cc(OC)c(OC)c(OC)c4)cc3)nn12,train,8,0,1,311775 +pos,POS-C011398,CCc1nnc2sc(-c3ccc(OC)c(NS(=O)(=O)c4ccccc4)c3)nn12,train,8,0,1,208047 +pos,POS-C011399,CCc1nnsc1C(=O)N1CCC[C@H](C(=O)O)C1,train,5,0,1,16469 +pos,POS-C011400,CCc1noc(-c2cccn2Cc2ccc(OC)c(F)c2)n1,train,10,0,2,126466 +pos,POS-C011402,CCc1noc(C(C)N2CCN(C(=O)NCc3ccco3)CC2)n1,train,5,0,1,151678 +pos,POS-C011405,CCc1noc(C2(NC(=O)c3cc(-c4ccccc4)n[nH]3)CCCCC2)n1,train,8,0,1,290534 +pos,POS-C011406,CCc1noc(CC)c1CC(=O)N1c2ccccc2OCC1C,train,8,0,1,224347 +pos,POS-C011407,CCc1noc(CN(C)C(=O)c2cc(C)cc3cn[nH]c23)n1,train,5,0,1,97357 +pos,POS-C011410,CCc1noc(NC(C)=O)c1-c1ccc(C)c(S(=O)(=O)N2CCCc3ccccc32)c1,train,8,0,1,547240 +pos,POS-C011411,CCc1noc(NC(C)=O)c1-c1ccc(C)c(S(=O)(=O)Nc2c(C)cc(C)cc2C)c1,train,8,0,1,547656 +pos,POS-C011412,CCc1noc(NC(C)=O)c1-c1ccc(OC)c(S(=O)(=O)N2CC=C(c3ccccc3)CC2)c1,train,8,0,1,378315 +pos,POS-C011413,CCc1noc(NC(C)=O)c1-c1ccc(OC)c(S(=O)(=O)N2CCC(C)CC2)c1,train,8,0,1,484639 +pos,POS-C011414,CCc1noc(NC(C)=O)c1-c1ccc(OC)c(S(=O)(=O)NC2CCCCCC2)c1,train,5,0,1,543854 +pos,POS-C011415,CCc1noc2ncc(C(=O)N3CCC(c4ccccn4)CC3)cc12,train,8,0,1,253850 +pos,POS-C011416,CCc1nocc1CN(C)C(=O)c1ccc2[nH]c(=O)n(C)c2c1,train,5,0,1,135734 +pos,POS-C011417,CCc1nocc1CN(C)C(=O)c1ccc2c(C)cc(=O)[nH]c2c1,train,5,0,1,213580 +pos,POS-C011420,CCc1nsc(N2CCC(Oc3ccccn3)CC2)n1,train,8,0,1,72490 +pos,POS-C011421,CCc1nsc(N2CCC3(CC2)CC(O)CNC3=O)n1,train,5,0,1,51528 +pos,POS-C011422,CCc1nsc(N2CCCN(S(=O)(=O)CCCC(C)(C)C)CC2)n1,train,7,0,1,155314 +pos,POS-C011423,CCc1nsc(N2CCN(C(=O)Nc3cn(C)nc3CC)CC2)n1,train,8,0,1,113124 +pos,POS-C011425,CCc1oc(-c2ccccc2)cc1C(=O)Nc1ccc(OC)cc1,train,8,0,1,280913 +pos,POS-C011426,CCc1oc(C(=O)O)cc1CN1CCC[C@H]2OCC[C@H]21,train,5,0,1,109471 +pos,POS-C011427,CCc1oc2ccccc2c1CN(C)C(=O)[C@@H]1CCCN1C(=O)NC(C)C,train,5,0,1,325183 +pos,POS-C011428,CCc1occc(=O)c1O,train,5,0,1,434013 +pos,POS-C011431,CCc1ocnc1C(=O)N1CCOc2cc(O)ccc2C1,train,5,0,1,93673 +pos,POS-C011432,CCc1onc(C)c1C1CCCN1C(=O)c1ccnn1CC,train,8,0,1,149155 +pos,POS-C011433,CCc1onc(C)c1C[S+]([O-])c1ncccc1Cl,train,5,0,1,25029 +pos,POS-C011434,CCc1onc(C)c1NC(=O)N1CCc2ccc(O)cc2C1,train,5,0,1,138406 +pos,POS-C011435,CCc1onc(C)c1NC(=O)NC(C)c1cc(C)cc(C)c1,train,5,0,1,470255 +pos,POS-C011436,CCc1onc(C)c1NC(=O)NC(C)c1ncc(C)s1,train,8,0,1,49307 +pos,POS-C011438,CCc1onc(C)c1NC(=O)NCC1CCc2ccccc2CC1,train,5,0,1,266834 +pos,POS-C011439,CCc1onc(C)c1NC(=O)NCc1c(C)nn(C)c1C,train,8,0,1,77166 +pos,POS-C011440,CCc1sc(C(=O)N2CC(n3nc(C)nc3C)C2)cc1C,train,8,0,1,106933 +pos,POS-C011441,CCc1sc(C(=O)N2CCN3C(=O)NC(=O)C3C2)cc1C,train,5,0,1,69086 +pos,POS-C011443,CCc1sc(C(=O)NCc2nc(C)c(C(=O)O)s2)cc1C,train,8,0,1,66627 +pos,POS-C011444,CCc1sc(NC(=O)c2cc3c([nH]c2=O)CCCC3=O)nc1-c1ccc2c(c1)CCCC2,train,5,0,1,376695 +pos,POS-C011446,CCn1[nH]c(C(=O)O)cc1=O,train,5,0,1,430768 +pos,POS-C011447,CCn1c(-c2ccc(OC)c(F)c2)csc1=Nc1ccccc1,train,8,0,1,206445 +pos,POS-C011448,CCn1c(-c2ccn[nH]2)nnc1N1C[C@H]2CC[C@H]2C1,train,7,0,1,49521 +pos,POS-C011449,CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OC[C@H]3CCCNC3)c21,train,5,0,1,323554 +pos,POS-C011450,CCn1c(-c2nonc2N)nc2c(C#CCO)ncc(OCCCN)c21,train,5,0,1,140657 +pos,POS-C011451,CCn1c(-c2nonc2N)nc2cnc(Oc3cccc(NC(=O)c4ccc(OCCN5CCOCC5)cc4)c3)cc21,train,4,0,1,402575 +pos,POS-C011455,CCn1c(=O)[nH]c2cc(C(=O)O)ccc21,train,5,0,1,556 +pos,POS-C011456,CCn1c(=O)c(-c2cc(NC(=O)Nc3ccccc3)c(F)cc2Br)cc2cnc(NC)cc21,train,10,0,1,362662 +pos,POS-C011458,CCn1c(=O)c(-c2ccc(-c3cncs3)cc2Cl)cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21,train,2,0,1,497748 +pos,POS-C011460,CCn1c(=O)c(-c2ccn[nH]2)cc2c(C)nc(N)nc21,train,5,0,1,42536 +pos,POS-C011461,CCn1c(=O)c(-c2nc(-c3cccs3)no2)c(O)c2ccccc21,train,5,0,1,158053 +pos,POS-C011462,CCn1c(=O)c(=O)[nH]c2cc(C(=O)NCC3CN(C)CCO3)ccc21,train,8,0,1,525962 +pos,POS-C011467,CCn1c(=O)c(NCc2ccc(F)cc2Cl)nc2ccncc21,train,5,0,1,119906 +pos,POS-C011468,CCn1c(=O)c2c(C)c(C(=O)N3CCC(O)CC3)sc2n(CCC(F)(F)F)c1=O,train,5,0,1,223704 +pos,POS-C011470,CCn1c(=O)c2cc(C(N)=O)c(N)nc2n(C2CC2)c1=O,train,5,0,1,43857 +pos,POS-C011472,CCn1c(=O)c2ccnn2c2ccc(C(=O)N3CCC(C)CC3)cc21,train,8,0,1,259972 +pos,POS-C011473,CCn1c(=O)n(CC(=O)N2CCC[C@H]3C(=O)N(C)C[C@H]32)c2ccccc21,train,5,0,1,535748 +pos,POS-C011474,CCn1c(=O)n(CC(=O)Nc2cnc(CC3CC3)nc2)c2ccccc21,train,5,0,1,257181 +pos,POS-C011475,CCn1c(=O)n(CC(=O)O)c2ccccc21,train,8,0,1,13368 +pos,POS-C011476,CCn1c(=O)n(CC)c2cc(NC3=C(C(N)=O)S(=O)(=O)c4ccccc43)ccc21,train,5,0,1,283468 +pos,POS-C011478,CCn1c(C(=O)N(C2CC2)C2CC2)cc2c3c(ncn3C)c(Nc3cc(C)n(C)n3)nc21,train,4,0,1,358065 +pos,POS-C011479,CCn1c(C(=O)NC(C)CCc2ccccc2)cc2sccc21,train,5,0,1,259544 +pos,POS-C011481,CCn1c(C(=O)NCCc2c[nH]c3ccccc23)cc2cc(S(=O)(=O)N(C)C)ccc21,train,5,0,1,492644 +pos,POS-C011482,CCn1c(C(=O)NCCc2ccccc2)cc2sc(Cl)cc21,train,5,0,1,166324 +pos,POS-C011483,CCn1c(C(=O)NCc2ccccc2OC)cc2sccc21,train,8,0,1,523752 +pos,POS-C011484,CCn1c(C(=O)Nc2ccccn2)nnc1N1CCC(OC)CC1,train,8,0,1,149726 +pos,POS-C011487,CCn1c(C)c(C(C)=O)c2cc(OCC(O)CN3CCN(CCO)CC3)ccc21,train,8,0,1,346484 +pos,POS-C011489,CCn1c(C)cc(C(=O)O)c1C,train,8,0,1,441942 +pos,POS-C011492,CCn1c(C)nnc1CN1CCCCC1CS(N)(=O)=O,train,8,0,1,33876 +pos,POS-C011493,CCn1c(C)nnc1CN1CCN(c2cncc(OC)c2)CC1,train,5,0,1,521245 +pos,POS-C011495,CCn1c(C2CCN(C(=O)CC(C)(C)C)C2)nc2cccnc21,train,8,0,1,531664 +pos,POS-C011497,CCn1c(C2CCN(C(=O)c3ccsc3)C2)nc2cccnc21,train,9,0,1,172947 +pos,POS-C011502,CCn1c(C2NCCC2C2CC2)n[nH]c1=O,train,5,0,1,18492 +pos,POS-C011503,CCn1c(CCCc2ccc(-c3ccc(NS(=O)(=O)c4ccccc4)cn3)cc2)nn(Cc2ccc(C(C)(C)C)cc2)c1=O,train,6,0,1,415040 +pos,POS-C011504,CCn1c(CCNC(=O)Cc2ccc(Cl)cc2)nc2cccnc21,train,8,0,1,212669 +pos,POS-C011505,CCn1c(CCNC(=O)N2CCC3(CCO3)CC2)nc2ccccc21,train,8,0,1,269011 +pos,POS-C011506,CCn1c(CCNC(=O)c2ccc(OC)nc2)nc2cccnc21,train,8,0,1,177497 +pos,POS-C011509,CCn1c(CCc2ccccc2NS(=O)(=O)c2cc(F)ccc2F)nc2ccccc21,train,8,0,1,349746 +pos,POS-C011511,CCn1c(CN(c2ccc(F)cc2)S(C)(=O)=O)nnc1SCc1nnc(-c2ccccc2)o1,train,8,0,1,310799 +pos,POS-C011512,CCn1c(CN2CCN(Cc3ccccc3)CC2)nc2ccccc21,train,8,0,1,321912 +pos,POS-C011515,CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)c1ccccc1,train,8,0,1,313896 +pos,POS-C011516,CCn1c(CNc2ccc(Cl)cc2)nnc1SCC#N,train,8,0,1,451418 +pos,POS-C011518,CCn1c(CO)nn(-c2cc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc3c(F)cccc3Cl)cc2F)c1=O,train,5,0,1,304804 +pos,POS-C011520,CCn1c(CSc2nc(C)cc(C)n2)nc2cc(NC(=O)c3cccnc3)ccc21,train,8,0,1,334796 +pos,POS-C011521,CCn1c(CSc2nc3ccccc3s2)nc2ccccc21,train,8,0,1,162651 +pos,POS-C011523,CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccccc1N1CCOCC1,train,5,0,1,357157 +pos,POS-C011526,CCn1c(N2CCC(c3nc(C(C)C)no3)CC2)nc2cc(C(=O)O)cnc21,train,7,0,1,266060 +pos,POS-C011527,CCn1c(N2CCCC(C(=O)NCC3CCN(Cc4cccc(F)c4)CC3)C2)cc(=O)n(C)c1=O,train,8,0,1,389281 +pos,POS-C011528,CCn1c(N2CCCC(C(=O)NCc3ccco3)C2)cc(=O)n(C)c1=O,train,8,0,1,231973 +pos,POS-C011530,CCn1c(NC(=O)CCC2CCOCC2)nc2cc(C#N)ccc21,train,8,0,1,225274 +pos,POS-C011533,CCn1c(NCCCn2nc(C)cc2C)nc2cc(C(=O)O)cnc21,train,8,0,1,189069 +pos,POS-C011534,CCn1c(NCCSc2nc3ccccc3n2C)nc2ccccc21,train,8,0,1,257504 +pos,POS-C011536,CCn1c(SC(C)C)nnc1-c1cc(-c2ccccc2)sc1N,train,8,0,1,469595 +pos,POS-C011537,CCn1c(SCC(=O)N/N=C/c2ccco2)nnc1-c1ccc(Br)cc1,train,5,0,1,522467 +pos,POS-C011538,CCn1c(SCC(=O)NC)nnc1-c1ccc(Cl)cc1Cl,train,8,0,1,41165 +pos,POS-C011539,CCn1c(SCC(=O)NCCc2ccccc2)nnc1-c1c[nH]c2ccccc12,train,8,0,1,336754 +pos,POS-C011540,CCn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1C1CCCCC1,train,5,0,1,226694 +pos,POS-C011541,CCn1c(SCC(=O)Nc2ccc(C)cc2)nc2ccccc21,train,8,0,1,214192 +pos,POS-C011542,CCn1c(SCC(=O)Nc2ccc(F)c(Cl)c2)nc2c(oc3ccccc32)c1=O,train,5,0,1,274397 +pos,POS-C011543,CCn1c(SCC(=O)Nc2ccccc2)nnc1-c1cccnc1,train,8,0,1,169268 +pos,POS-C011544,CCn1c(SCC(=O)Nc2ccccc2C)nnc1-c1ccco1,train,8,0,1,172411 +pos,POS-C011546,CCn1c(SCC(=O)Nc2nnc(-c3cccs3)s2)nnc1-c1cccs1,train,8,0,1,121782 +pos,POS-C011547,CCn1c(SCC(=O)Nc2nnc(SCc3cccc(C)c3)s2)nnc1-c1ccc(N)cc1,train,8,0,1,336856 +pos,POS-C011548,CCn1c(SCC(=O)c2ccc(F)cc2)nnc1-c1cc(OC)c(OC)c(OC)c1,train,8,0,1,542097 +pos,POS-C011549,CCn1c(SCC(=O)c2ccc3c(c2)OCCO3)nc2sc3c(c2c1=O)CCC3,train,5,0,1,308826 +pos,POS-C011551,CCn1c(SCCOc2ccc(C)c(C)c2)nc2ccccc21,train,8,0,1,259557 +pos,POS-C011552,CCn1c(SCCc2ccccc2)nnc1-c1cn(C)nc1OC,train,8,0,1,184976 +pos,POS-C011554,CCn1c(SCc2cccnc2)nnc1-c1c[nH]c2ccccc12,train,16,0,2,208060 +pos,POS-C011555,CCn1c(SCc2nc3ccccc3[nH]2)nc2ccccc21,train,8,0,1,165614 +pos,POS-C011556,CCn1c(Sc2ncc(C#N)c(N)n2)nnc1-c1ccco1,train,13,0,1,451146 +pos,POS-C011558,CCn1c([C@@H]2C[C@H](OC)CN2Cc2ccnn2C(C)C)n[nH]c1=O,train,8,0,1,154398 +pos,POS-C011562,CCn1c2ccccc2c2cc(CNCCCn3ccnc3)ccc21,train,8,0,1,542595 +pos,POS-C011564,CCn1c2ccccc2c2cc(CNCCNCC(C)O)ccc21,train,8,0,1,540454 +pos,POS-C011565,CCn1c2ccccc2c2cc(CNCc3ccccc3OC)ccc21,train,8,0,1,353355 +pos,POS-C011566,CCn1c2ccccc2c2cc(CNCc3ccccn3)ccc21,train,5,0,1,310890 +pos,POS-C011568,CCn1c2ccccc2c2cc(NC(=O)COc3ccccc3)ccc21,train,8,0,1,331471 +pos,POS-C011569,CCn1c2ccccc2c2cc(Nc3ccnc(NCCCN4CCOCC4)n3)ccc21,train,22,0,1,380155 +pos,POS-C011570,CCn1c2ccccc2c2nnc(SCC(=O)OCC(=O)N(c3ccccc3)c3ccccc3)nc21,train,5,0,1,391028 +pos,POS-C011573,CCn1cc(-c2[nH]ncc2C(=O)N2CCCC2)cn1,train,5,0,1,47347 +pos,POS-C011574,CCn1cc(-c2ccc(C)cc2)cc1C(=O)N1CCCC(C)C1,train,5,0,1,484498 +pos,POS-C011575,CCn1cc(-c2ccc(Cl)cc2)cc1C(=O)NCC1CCCO1,train,5,0,1,220076 +pos,POS-C011576,CCn1cc(-c2ccc(Cl)cc2)cc1C(=O)NCCOC,train,10,0,1,136688 +pos,POS-C011577,CCn1cc(-c2ccc(Cl)cc2)cc1C(=O)NCc1cccnc1,train,8,0,1,244873 +pos,POS-C011578,CCn1cc(-c2ccc(F)cc2)cc1C(=O)N1CCCCCC1,train,5,0,1,261509 +pos,POS-C011579,CCn1cc(-c2ccc(F)cc2)cc1C(=O)NCc1ccccn1,train,8,0,1,245588 +pos,POS-C011580,CCn1cc(-c2ccc(OC)cc2)cc1C(=O)N1CCCN(C)CC1,train,8,0,1,297890 +pos,POS-C011583,CCn1cc(-c2cccc(C(F)(F)F)c2)c2sc(C(N)=NC3CCS(=O)(=O)CC3)cc2c1=O,train,8,0,1,333612 +pos,POS-C011586,CCn1cc(-c2ccncc2)cc1C(=O)NCc1cc(C)ccc1C,train,5,0,1,315594 +pos,POS-C011588,CCn1cc(-c2nn(C)cc2C(=O)NC2CCCN(c3ccc(C)cc3)C2=O)cn1,train,7,0,1,341309 +pos,POS-C011589,CCn1cc(-c2nn(C)cc2C(=O)O)cn1,train,8,0,1,2751 +pos,POS-C011591,CCn1cc(-c2noc(CNC(=O)c3cc(F)cc(F)c3)n2)cn1,train,5,0,1,85574 +pos,POS-C011592,CCn1cc(-n2c(C3CC3)c(Sc3cccc(C(=O)O)c3F)c3ccc(Cl)c(F)c32)cn1,train,8,0,1,348016 +pos,POS-C011594,CCn1cc(/C=N/NC(=O)c2ccc(Br)cc2)cn1,train,8,0,1,39251 +pos,POS-C011596,CCn1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)c(C)n1,train,10,0,1,72149 +pos,POS-C011597,CCn1cc(Br)c(-c2ccc(NC(=O)N(C)C)cc2)n1,train,10,0,1,67877 +pos,POS-C011598,CCn1cc(Br)c(C(=O)NC(=S)Nc2cnn(C)c2C)n1,train,5,0,1,27324 +pos,POS-C011600,CCn1cc(Br)c(C(=O)Nc2cccnc2)n1,train,8,0,1,11091 +pos,POS-C011602,CCn1cc(C(=O)N2CCCC(c3nc(C)no3)C2)c2ccccc21,train,8,0,1,259937 +pos,POS-C011603,CCn1cc(C(=O)N2CCCCC2CC(=O)O)c(C2CC2)n1,train,8,0,1,150676 +pos,POS-C011604,CCn1cc(C(=O)NC(=S)Nc2cccc(OC)c2)cn1,train,5,0,1,67098 +pos,POS-C011605,CCn1cc(C(=O)NC(C(=O)O)c2ccc(OC)cc2)cn1,train,5,0,1,96930 +pos,POS-C011607,CCn1cc(C(=O)NC(C)Cc2c[nH]c3ccccc23)c(=O)c2ccc(C)nc21,train,8,0,1,353702 +pos,POS-C011608,CCn1cc(C(=O)NCC2(C(O)c3ccccc3)CC2)c2ccccc21,train,5,0,1,337419 +pos,POS-C011610,CCn1cc(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)c(=O)c2cc3c(cc21)OCO3,train,8,0,1,331778 +pos,POS-C011612,CCn1cc(C(=O)Nc2cc(OC)c(Cl)cc2OC)c(C)n1,train,5,0,1,98405 +pos,POS-C011613,CCn1cc(C(=O)Nc2cc(OC)cc(OC)c2)c(S(=O)(=O)N2CCSCC2)n1,train,5,0,1,232050 +pos,POS-C011614,CCn1cc(C(=O)Nc2ccc(-n3ccnn3)cc2)cn1,train,5,0,1,453993 +pos,POS-C011618,CCn1cc(C(=O)Nc2sc(C)c(C)c2C(=O)OC)c(C)n1,train,5,0,1,459312 +pos,POS-C011620,CCn1cc(C(=O)O)c(-c2cnn(C)c2)n1,train,8,0,1,2764 +pos,POS-C011621,CCn1cc(C(=O)O)c(=O)c2c(N)c(F)c(NC3CCCCC3)cc21,train,4,0,1,224014 +pos,POS-C011622,CCn1cc(C(=O)O)c(=O)c2cc(Cl)ccc21,train,6,0,1,21670 +pos,POS-C011623,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21,train,16,0,1,179389 +pos,POS-C011624,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c21,train,16,0,1,174323 +pos,POS-C011626,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21,train,13,0,1,513698 +pos,POS-C011628,CCn1cc(C(=O)O)c(=O)c2ccc(-c3ccncc3)cc21,train,5,0,1,159590 +pos,POS-C011631,CCn1cc(C(=O)O)c(=O)c2cnc(N3CCNCC3)nc21,train,13,0,1,510363 +pos,POS-C011632,CCn1cc(C(=O)O)c(C(C)C)n1,train,7,0,1,442359 +pos,POS-C011633,CCn1cc(C(=O)O)c(C)n1,train,8,0,1,557866 +pos,POS-C011635,CCn1cc(C(=O)O)c(C2CCOCC2)n1,train,8,0,1,17371 +pos,POS-C011636,CCn1cc(C(=O)O)cn1,train,8,0,1,430466 +pos,POS-C011637,CCn1cc(C2C(C(=O)Nc3cc(C)ccn3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c(C)n1,train,8,0,1,380813 +pos,POS-C011638,CCn1cc(C2C(C(=O)OC)=C(C)NC3=C2C(=O)CCC3)c(C)n1,train,8,0,1,228465 +pos,POS-C011639,CCn1cc(C2CC(=O)Nc3c2c(C)nn3-c2nc3ccccc3[nH]2)cn1,train,8,0,1,479343 +pos,POS-C011642,CCn1cc(C2CCN(C(C(=O)O)c3ccccc3F)CC2)cn1,train,8,0,1,223863 +pos,POS-C011643,CCn1cc(CC(=O)N2CCCC(c3ncc[nH]3)C2)nn1,train,8,0,1,76104 +pos,POS-C011644,CCn1cc(CC(=O)O)c2ccccc21,train,5,0,1,449619 +pos,POS-C011647,CCn1cc(CN(C)S(=O)(=O)c2ccc(F)cc2)c(C)n1,train,8,0,1,71243 +pos,POS-C011649,CCn1cc(CN2CCN(C(=O)c3cccs3)CC2)ccc1=O,train,5,0,1,525507 +pos,POS-C011652,CCn1cc(CNC(=O)c2sc3ccccc3c2Cl)cn1,train,8,0,1,87026 +pos,POS-C011654,CCn1cc(Cl)c(C(=O)N2CCc3c(nc4cc(-c5ccccc5)[nH]n4c3=O)C2)n1,train,8,0,1,306495 +pos,POS-C011658,CCn1cc(Cl)c(C(=O)Nc2c(C)nn(Cc3cccc(F)c3)c2C)n1,train,8,0,1,529505 +pos,POS-C011659,CCn1cc(Cl)c(C(=O)Nc2ccsc2C(=O)OC)n1,train,8,0,1,505332 +pos,POS-C011661,CCn1cc(N2CCCC(NC(=O)OC(C)(C)C)C2)c(=O)n(CC)c1=O,train,8,0,1,237899 +pos,POS-C011662,CCn1cc(NC(=O)C(c2ccc(Br)cc2)N2CCCC2)cn1,train,8,0,1,525215 +pos,POS-C011663,CCn1cc(NC(=O)C2CCOC2)c(C(N)=O)n1,train,5,0,1,17593 +pos,POS-C011665,CCn1cc(NC(=O)N2CCCc3ccccc32)c2ccccc21,train,5,0,1,538968 +pos,POS-C011667,CCn1cc(NC(=O)NCCCN2CCCC2=O)c2ccccc21,train,5,0,1,476664 +pos,POS-C011668,CCn1cc(NC(=O)NCc2ccc3[nH]c(C)cc3c2)c2ccccc21,train,5,0,1,313573 +pos,POS-C011670,CCn1cc(NC(=O)N[C@@H](C)c2ccccc2)ccc1=O,train,8,0,1,137816 +pos,POS-C011671,CCn1cc(NC(=O)Nc2ccc(OC(F)F)cc2)c2ccccc21,train,8,0,1,528594 +pos,POS-C011674,CCn1cc(NC(=S)Nc2cc(Cl)ccc2OC)c(C(N)=O)n1,train,5,0,1,65429 +pos,POS-C011675,CCn1cc(S(=O)(=O)N(C)[C@@H](C)C(=O)O)nc1C,train,5,0,1,447277 +pos,POS-C011679,CCn1cc(S(=O)(=O)N2CC3CN(c4nccc(C(F)(F)F)n4)CC3C2)nc1C,train,8,0,1,182544 +pos,POS-C011681,CCn1cc(S(=O)(=O)N2CCC(O)(C(C)(C)C(=O)O)CC2)cn1,train,5,0,1,78712 +pos,POS-C011682,CCn1cc(S(=O)(=O)N2CCCC(c3ccn(C)n3)C2)nc1C,train,8,0,1,515108 +pos,POS-C011685,CCn1cc(S(=O)(=O)N2CCCn3nc(-c4ccncc4)cc3C2)cn1,train,6,0,1,469623 +pos,POS-C011686,CCn1cc(S(=O)(=O)N2CCOC(CC(=O)O)C2)nc1C,train,5,0,1,506286 +pos,POS-C011687,CCn1cc(S(=O)(=O)NC(CC(=O)O)c2ccsc2)nc1C,train,5,0,1,508097 +pos,POS-C011688,CCn1cc(S(=O)(=O)NCc2ccc(C(=O)O)cc2)nc1C,train,8,0,1,69381 +pos,POS-C011689,CCn1cc(S(=O)(=O)Nc2c(C)c(C)nn2C)cn1,train,8,0,1,18162 +pos,POS-C011691,CCn1cc2c3c(cccc31)CN(C(=O)Cc1ccccc1C)CC2,train,13,0,2,337350 +pos,POS-C011695,CCn1ccc(C(=O)N2CCCN(c3nnc4ccccn34)CC2)n1,train,7,0,1,185083 +pos,POS-C011697,CCn1ccc(C(=O)Nc2ccccc2Sc2ccccc2)n1,train,8,0,1,207777 +pos,POS-C011698,CCn1ccc(C(=O)Nc2cnc(-c3cccc(Cl)c3)nc2)n1,train,8,0,1,120173 +pos,POS-C011701,CCn1ccc(CC(=O)NC2CC(C(=O)O)c3ccccc32)n1,train,5,0,1,175455 +pos,POS-C011702,CCn1ccc(NC(=O)Nc2cccc(CCC(=O)O)c2)n1,train,8,0,1,100567 +pos,POS-C011703,CCn1ccc2ccc(CCC(=O)N3CCN(CC(C)C)CC3)cc21,train,8,0,1,326321 +pos,POS-C011704,CCn1ccc2oc(C)c(C(=O)NCc3ccccc3Br)c2c1=O,train,5,0,1,528255 +pos,POS-C011705,CCn1ccc2sc(C)c(C(=O)N3CCC(Cc4ccccc4)CC3)c2c1=O,train,8,0,1,492580 +pos,POS-C011707,CCn1ccc2sc(C)c(C(=O)NCCC(C)C)c2c1=O,train,8,0,1,520572 +pos,POS-C011708,CCn1ccc2sc(C)c(C(=O)NCCC3=CCCCC3)c2c1=O,train,8,0,1,535578 +pos,POS-C011709,CCn1ccc2sc(C)c(C(=O)NCc3cccs3)c2c1=O,train,8,0,1,127063 +pos,POS-C011710,CCn1cccc(-c2nnc(SCC3CCOCC3)n2C)c1=O,train,13,0,1,149241 +pos,POS-C011711,CCn1cccc1-c1noc(CNC(=O)C(C)Oc2ccccc2)n1,train,5,0,1,219217 +pos,POS-C011713,CCn1cccc1-c1noc(CNC(=O)Cc2ccc(OC)cc2)n1,train,5,0,1,219230 +pos,POS-C011716,CCn1cccc1-c1noc(CNC(=O)c2ccc3c(c2)OCO3)n1,train,5,0,1,165361 +pos,POS-C011717,CCn1cccc1-c1noc(CNC(=O)c2sccc2C)n1,train,5,0,1,94283 +pos,POS-C011719,CCn1ccnc(N2CCC(C(=O)O)CC2)c1=O,train,8,0,1,30325 +pos,POS-C011720,CCn1ccnc(N2CCN(CCO)CC2)c1=O,train,8,0,1,32565 +pos,POS-C011722,CCn1ccnc1CN1CCCN(C(C)C(=O)Nc2cccc(Cl)c2Cl)CC1,train,8,0,1,297530 +pos,POS-C011723,CCn1ccnc1CNC(=O)N1CC(C)(C)[C@H]2COC[C@H]21,train,8,0,1,113745 +pos,POS-C011725,CCn1ccnc1N1CCN(C(=O)C(C)Oc2ccccc2)CC1,train,8,0,1,476693 +pos,POS-C011726,CCn1ccnc1N1CCN(C(=O)COc2ccc(Cl)cc2)CC1,train,8,0,1,525346 +pos,POS-C011727,CCn1ccnc1N1CCN(C(=O)Cc2ccc(F)cc2)CC1,train,8,0,1,182712 +pos,POS-C011728,CCn1ccnc1N1CCN(CC(=O)NCCOC)CC1,train,16,0,1,455633 +pos,POS-C011729,CCn1ccnc1[C@@H]1OCC[C@H]1C(=O)NC1(c2cccc(C)c2)CCCC1,train,8,0,1,344246 +pos,POS-C011730,CCn1ccnc1[C@H]1OCCC[C@@H]1NC(=O)c1ccc2c(c1)CCC(=O)N2,train,8,0,1,293277 +pos,POS-C011731,CCn1ccnc1[C@H]1OCCC[C@@H]1NC(=O)c1oc2ccccc2c1C,train,7,0,1,289705 +pos,POS-C011732,CCn1cnc(C(=O)NC)c1C(=O)NC,train,8,0,1,442551 +pos,POS-C011733,CCn1cnc(S(=O)(=O)N2CCC(C(=O)N3CCC(C)CC3)CC2)c1,train,8,0,1,197299 +pos,POS-C011734,CCn1cnc(S(=O)(=O)N2CCC(C(=O)N3CCN(c4cc(C)ccc4C)CC3)CC2)c1,train,8,0,1,360704 +pos,POS-C011735,CCn1cnc(S(=O)(=O)N2CCC(C(=O)NC3CCCCCC3)CC2)c1,train,8,0,1,237886 +pos,POS-C011737,CCn1cnc(S(=O)(=O)N2CCC(C(=O)NCc3cccs3)CC2)c1,train,5,0,1,149570 +pos,POS-C011738,CCn1cnc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(C)c(N(C)C)c3)CC2)c1,train,8,0,1,300529 +pos,POS-C011741,CCn1cnc(S(=O)(=O)N2CCC(C(=O)Nc3cccc4ccccc34)CC2)c1,train,8,0,1,318544 +pos,POS-C011742,CCn1cnc(S(=O)(=O)N2CCC(C(=O)Nc3ncccc3C)CC2)c1,train,5,0,1,191544 +pos,POS-C011743,CCn1cnc(S(=O)(=O)N2CCCC(C(=O)Nc3ccc(-c4nc5ccccc5[nH]4)cc3)C2)c1,train,8,0,1,367645 +pos,POS-C011744,CCn1cnc2c(N)ncnc21,train,5,0,1,434428 +pos,POS-C011745,CCn1cnc2c(N3CCN(C4=NS(=O)(=O)c5ccccc54)CC3)ncnc21,train,8,0,1,215286 +pos,POS-C011748,CCn1cnc2c(N3CCN(c4nc5ccccc5o4)CC3)ncnc21,train,8,0,1,529900 +pos,POS-C011749,CCn1cnc2c(N3CCN(c4ncccc4C#N)CC3)ncnc21,train,8,0,1,173540 +pos,POS-C011750,CCn1cnc2c(N3CCOC(CNC(C)=O)C3)ncnc21,train,8,0,1,76157 +pos,POS-C011751,CCn1cnc2c(NC(c3cccs3)c3cccs3)ncnc21,train,8,0,1,124895 +pos,POS-C011753,CCn1cnc2c(NCC(=O)N3CCc4ccccc43)ncnc21,train,5,0,1,173175 +pos,POS-C011754,CCn1cnc2c(NCc3ccccc3OC(F)(F)F)ncnc21,train,8,0,1,87559 +pos,POS-C011755,CCn1cnc2c(Nc3cc(Cl)ccc3OC)ncnc21,train,8,0,1,453867 +pos,POS-C011756,CCn1cnc2c(Nc3cc(F)cc(F)c3)nc(C#N)nc21,train,5,0,1,55373 +pos,POS-C011759,CCn1cnc2c(Nc3ccc4sc(C)nc4c3)ncnc21,train,11,0,2,88689 +pos,POS-C011760,CCn1cnc2c(Nc3cccc(Br)c3)ncnc21,train,7,0,1,37743 +pos,POS-C011763,CCn1cnc2cc(NC(=O)c3ccc(N(C)C)cc3)ccc2c1=O,train,5,0,1,254001 +pos,POS-C011764,CCn1cnc2cc(NC(=O)c3ccccc3-c3ccccc3)ccc21,train,6,0,1,330409 +pos,POS-C011765,CCn1cnc2cc(NS(=O)(=O)c3ccc(OC)c(F)c3)ccc21,train,8,0,1,126625 +pos,POS-C011766,CCn1cnc2ccc(-c3noc(-c4cccc(OC)c4)n3)cc21,train,6,0,1,204713 +pos,POS-C011768,CCn1cncc1S(=O)(=O)N(C)C1(C)CCCC1,train,8,0,1,32993 +pos,POS-C011769,CCn1cnnc1-c1ccc(C(=O)O)cc1,train,7,0,1,11780 +pos,POS-C011770,CCn1cnnc1C1CCCCN1C(=O)CCn1nc(C)cc1C,train,8,0,1,196138 +pos,POS-C011772,CCn1cnnc1C1CCCCN1C(=O)Cc1ccsc1,train,9,0,1,107034 +pos,POS-C011773,CCn1cnnc1C1CCCCN1C(=O)c1ccc(OC)nc1OC,train,8,0,1,191493 +pos,POS-C011778,CCn1cnnc1C1CCN(C(=O)Cc2c[nH]c3ccc(OC)cc23)CC1,train,8,0,1,295419 +pos,POS-C011779,CCn1cnnc1C1CCN(C(=O)c2cc3c(Cl)c(Cl)ccc3[nH]2)CC1,train,5,0,1,473438 +pos,POS-C011780,CCn1cnnc1C1CCN(C(=O)c2ccc3c(c2)OCO3)CC1,train,8,0,1,469439 +pos,POS-C011781,CCn1cnnc1C1CCN(C(=O)c2ccnn2CC)CC1,train,13,0,1,111362 +pos,POS-C011782,CCn1cnnc1C1CCN(CC(=O)N(c2ccccc2)C(C)C)CC1,train,8,0,1,300327 +pos,POS-C011783,CCn1cnnc1NC(=O)C1(c2cccc(F)c2)CCOCC1,train,8,0,1,462958 +pos,POS-C011784,CCn1cnnc1NC(=O)CC1CCCCC1(C)C,train,8,0,1,79206 +pos,POS-C011785,CCn1cnnc1NC(=O)Cc1ccc(Cl)c(Cl)c1,train,5,0,1,23485 +pos,POS-C011789,CCn1nc(C(=O)NC(C)(C)CO)c(=O)c2ccccc21,train,8,0,1,103138 +pos,POS-C011790,CCn1nc(C(=O)NC(C)c2ccco2)c2ccccc2c1=O,train,5,0,1,167641 +pos,POS-C011791,CCn1nc(C(=O)Nc2cccc3ccccc23)c(Cl)c1Cl,train,5,0,1,118361 +pos,POS-C011792,CCn1nc(C(=O)Nc2ccnc(S(C)(=O)=O)c2)cc1C1CC1,train,5,0,1,100866 +pos,POS-C011794,CCn1nc(C(=O)Nc2nc3c(s2)CCc2ccccc2-3)cc1C,train,8,0,1,211872 +pos,POS-C011795,CCn1nc(C(=O)Nc2nnc(-c3ccc(F)cc3)o2)cc1C,train,5,0,1,87770 +pos,POS-C011796,CCn1nc(C(=O)O)c(=O)c2cc3c(cc21)OCO3,train,13,0,1,21997 +pos,POS-C011797,CCn1nc(C(=O)O)cc1C,train,8,0,1,557841 +pos,POS-C011799,CCn1nc(C(C)C)cc1C(=O)N1CCc2ccc(O)cc2C1,train,8,0,1,227398 +pos,POS-C011800,CCn1nc(C(C)C)cc1C(=O)NC1CCOC(C)(C)C1,train,8,0,1,154550 +pos,POS-C011801,CCn1nc(C)c(/C=N/NC(=O)Cc2ccc(Cl)cc2)c1C,train,8,0,1,136990 +pos,POS-C011804,CCn1nc(C)c(C(=O)N2CC=C(c3ccc(C#N)cc3)CC2)c1C,train,5,0,1,539390 +pos,POS-C011806,CCn1nc(C)c(C(=O)N2CCCC(Cn3ccnn3)C2)c1C,train,8,0,1,521229 +pos,POS-C011807,CCn1nc(C)c(C(=O)N2CCCCCc3ccccc32)n1,train,16,0,1,187419 +pos,POS-C011808,CCn1nc(C)c(C(=O)NC2COc3c2ccc(C)c3C)c1C,train,5,0,1,227440 +pos,POS-C011809,CCn1nc(C)c(C(=O)O)c1C,train,9,0,1,558609 +pos,POS-C011810,CCn1nc(C)c(C(=O)O)c1C(F)F,train,8,0,1,501479 +pos,POS-C011811,CCn1nc(C)c(CC(=O)NC(C)(C)CCC(=O)OC)c1C,train,8,0,1,154573 +pos,POS-C011813,CCn1nc(C)c(CN2CCc3[nH]cnc3C2c2ccc(F)cc2)n1,train,8,0,1,530380 +pos,POS-C011814,CCn1nc(C)c(CNC(=O)C2NCCC3CCCCC32)n1,train,8,0,1,154669 +pos,POS-C011816,CCn1nc(C)c(Cn2cnc3c(sc4ncccc43)c2=O)n1,train,8,0,1,88673 +pos,POS-C011820,CCn1nc(C)c(NC(=O)c2ccc(Br)o2)c1C,train,8,0,1,26107 +pos,POS-C011821,CCn1nc(C)c(NC(=O)c2cccc(I)c2)c1C,train,8,0,1,66305 +pos,POS-C011823,CCn1nc(C)c(S(=O)(=O)N2CCc3cc(C(=O)O)ccc32)c1C,train,5,0,1,139284 +pos,POS-C011824,CCn1nc(C)c(S(=O)(=O)NCC2Cc3ccccc3CO2)c1C,train,8,0,1,190413 +pos,POS-C011825,CCn1nc(C)c(S(=O)(=O)NCCc2cnoc2)c1C,train,5,0,1,31676 +pos,POS-C011826,CCn1nc(C)c(S(=O)(=O)Nc2cnc(N(C)C)nc2)c1C,train,16,0,1,51765 +pos,POS-C011827,CCn1nc(C)c(S(=O)(=O)Nc2ncccc2Cl)c1C,train,5,0,1,27478 +pos,POS-C011828,CCn1nc(C)c2nc(SCC(=O)NC3CCCCC3)n(Cc3cccs3)c(=O)c21,train,5,0,1,323409 +pos,POS-C011829,CCn1nc(C)c2nc(SCc3cccc(OC)c3)n(CCc3ccccc3)c(=O)c21,train,5,0,1,367320 +pos,POS-C011830,CCn1nc(C)cc1-c1nn2c(-c3ccc(C)cc3)nnc2s1,train,5,0,1,128973 +pos,POS-C011834,CCn1nc(C)cc1C(=O)NCCCN1CCN(c2ncccn2)CC1,train,8,0,1,236362 +pos,POS-C011836,CCn1nc(C)cc1C(=O)Nc1ccccc1C(=O)N1CCC(C(N)=O)CC1,train,5,0,1,295598 +pos,POS-C011837,CCn1nc(C)cc1C(=O)Nc1nc(-c2c[nH]c(C(N)=O)c2)cs1,train,8,0,1,94477 +pos,POS-C011839,CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)ccc2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OCCCO)c21,train,4,0,1,417234 +pos,POS-C011840,CCn1nc(C)cc1C(=O)Nc1nc2ccc(OC)cc2s1,train,8,0,1,94068 +pos,POS-C011841,CCn1nc(C)cc1C(=O)O,train,8,0,1,557675 +pos,POS-C011842,CCn1nc(C)n2cc(S(=O)(=O)NCc3ccc(F)cc3F)cc2c1=O,train,5,0,1,126067 +pos,POS-C011843,CCn1nc(C2CC2)cc1C(=O)N1CC(=O)Nc2ccccc21,train,8,0,1,172020 +pos,POS-C011844,CCn1nc(C2CC2)cc1C(=O)O,train,8,0,1,441094 +pos,POS-C011845,CCn1nc(C2CC2)cc1Nc1nc(C(=O)NC)nc2[nH]c3cc(-c4c(C)noc4C)c(OC)cc3c12,train,3,0,1,386511 +pos,POS-C011846,CCn1nc(C2CC2)cc1Nc1nc(C(=O)NCCCCNC(=O)COc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)nc2[nH]c3cc(-c4c(C)noc4C)c(OC)cc3c12,train,6,0,1,422124 +pos,POS-C011847,CCn1nc(C2CC2)cc1Nc1nc(C(=O)NCCCc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)nc2[nH]c3cc(-c4c(C)noc4C)c(OC)cc3c12,train,6,0,1,419992 +pos,POS-C011850,CCn1nc(CNC(=O)c2cc(C)cc(C)c2)c2ccccc21,train,16,0,1,255562 +pos,POS-C011851,CCn1nc(CNC(=O)c2ccc(Br)o2)c2ccccc21,train,5,0,1,86625 +pos,POS-C011852,CCn1nc(NC(=O)c2ccc(C)cc2)c2cc3ccccc3nc21,train,6,0,1,537747 +pos,POS-C011853,CCn1nc2c(c1C(=O)NCC=CC1CC1)C[C@H](C)O[C@@H]2C,train,5,0,1,194228 +pos,POS-C011856,CCn1ncc(-c2ccnc3cc(C(=O)O)nn23)c1C,train,8,0,1,40633 +pos,POS-C011857,CCn1ncc(/C=N/NC(=O)COc2cc(C)cc(C)c2)c1C,train,8,0,1,188164 +pos,POS-C011859,CCn1ncc(/C=N/NC(=O)c2cc(Cl)ccc2OC)c1C,train,8,0,1,95378 +pos,POS-C011861,CCn1ncc(/C=N/NC(=O)c2csc3ccccc23)c1C,train,8,0,1,128738 +pos,POS-C011863,CCn1ncc(Br)c1C(=O)Nc1ccc(Cl)cn1,train,5,0,1,447609 +pos,POS-C011864,CCn1ncc(C(=O)Nc2ccc(S(N)(=O)=O)cc2)c1C,train,5,0,1,46103 +pos,POS-C011865,CCn1ncc(C(=O)O)c1-c1ccccc1,train,8,0,1,24083 +pos,POS-C011866,CCn1ncc(C(=O)O)c1C,train,8,0,1,557972 +pos,POS-C011869,CCn1ncc(Cl)c1C(=O)N1CCCC1c1cc(C(C)C)no1,train,8,0,1,144888 +pos,POS-C011870,CCn1ncc(Cl)c1C(=O)N[C@H]1CCC[C@H]1Oc1cn[nH]c1,train,8,0,1,70962 +pos,POS-C011871,CCn1ncc(Cl)c1C(=O)Nc1ccc(C(=O)N2CCOCC2)cc1,train,8,0,1,523872 +pos,POS-C011872,CCn1ncc2c(C(=O)O)cc(C)nc21,train,8,0,1,1530 +pos,POS-C011874,CCn1ncc2cc(C(=O)NC3CCC4(CCOCC4)CC3)c(C)nc21,train,7,0,1,299216 +pos,POS-C011875,CCn1ncc2cc(C(=O)O)c(C)nc21,train,8,0,1,1483 +pos,POS-C011876,CCn1ncc2ccc(NC(=O)N3CCCC3C3CCOCC3)cc21,train,8,0,1,269027 +pos,POS-C011880,CCn1nccc1-c1csc(S(=O)(=O)N2CCN(c3ccccn3)CC2)c1,train,8,0,1,222271 +pos,POS-C011881,CCn1nccc1C(=O)N1CCCCC1CCN1CCCC1,train,7,0,1,197094 +pos,POS-C011884,CCn1nccc1C(=O)NC1CCN(c2nc3c(s2)c(C)nn3-c2ccc(F)cc2)CC1,train,8,0,1,337327 +pos,POS-C011886,CCn1nccc1C(=O)Nc1cc(-c2cc3c(OC)cccc3n2CC)[nH]n1,train,8,0,1,288161 +pos,POS-C011887,CCn1nccc1C(=O)Nc1cc2oc3ccccc3c2cc1OC,train,8,0,1,243764 +pos,POS-C011889,CCn1nccc1C(=O)Nc1nc2c(Cl)cccc2s1,train,5,0,1,36615 +pos,POS-C011893,CCn1nccc1CN(CCO)c1ncnc2onc(C)c12,train,8,0,1,72613 +pos,POS-C011895,CCn1nccc1NS(=O)(=O)c1cnn2c1OCC(C)(C)C2,train,7,0,1,50617 +pos,POS-C011896,CCn1nccc1[C@@H]1OCC[C@H]1C(=O)N1CCN(CC(F)F)CC1,train,8,0,1,464355 +pos,POS-C011897,CCn1ncn2cc(S(=O)(=O)NC(C)c3ccccc3)cc2c1=O,train,5,0,1,135963 +pos,POS-C011899,CCn1ncn2cc(S(=O)(=O)Nc3cccc(C)c3C)cc2c1=O,train,5,0,1,135948 +pos,POS-C011901,CCn1nnc(C)c1C(=O)O,train,8,0,1,430980 +pos,POS-C011902,CCn1nnc(C)c1CNc1cnn(-c2ccccc2)n1,train,8,0,1,69875 +pos,POS-C011904,CCn1nnc(NC(=O)COc2cc(C)ccc2C(C)C)n1,train,5,0,1,109127 +pos,POS-C011906,CCn1nnc(NC(=O)c2ccccc2I)n1,train,8,0,1,261 +pos,POS-C011908,CCn1nnc(NCc2ccc(-c3cccc(Cl)c3C)o2)n1,train,5,0,1,92299 +pos,POS-C011909,CCn1nnc(NCc2ccccc2OCc2ccc(Cl)cc2Cl)n1,train,5,0,1,166030 +pos,POS-C011910,CCn1nnc2c(=O)n(CC(=O)N3CC(C)OC(C)C3)cnc21,train,5,0,1,455293 +pos,POS-C011911,CCn1nnc2c(=O)n(CC(=O)NCc3ccc(F)cc3)cnc21,train,8,0,1,90319 +pos,POS-C011914,CCn1nnc2c(N3CCN(C(=O)Cc4ccc(-c5ccccc5)cc4)CC3)ncnc21,train,8,0,1,366802 +pos,POS-C011915,CCn1nnc2c(N3CCN(C(=O)NCc4ccc(OC)c(OC)c4)CC3)ncnc21,train,7,0,1,297212 +pos,POS-C011916,CCn1nnc2c(N3CCN(C(=O)c4ccc(Br)o4)CC3)ncnc21,train,5,0,1,91834 +pos,POS-C011918,CCn1nnc2c(N3CCN(c4ccccc4OC)CC3)ncnc21,train,8,0,1,185126 +pos,POS-C011919,CCn1nnc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccc(C(=O)N5CCN(C)CC5)cc4)cc3)nc21,train,5,0,1,553467 +pos,POS-C011920,CCn1nnc2c(SCC(=O)N(C)c3ccccc3)ncnc21,train,8,0,1,94582 +pos,POS-C011921,CCn1nnc2c(SCC(=O)N3CCOCC3)ncnc21,train,8,0,1,29896 +pos,POS-C011924,CCn1nnc2cc(C(=O)O)ccc21,train,8,0,1,446298 +pos,POS-C011926,CCn1nncc1C(=O)N1CCc2cc(Br)ccc21,train,5,0,1,39205 +pos,POS-C011927,CCn1nncc1C(=O)N1Cc2ccccc2C[C@H]1C(N)=O,train,5,0,1,97391 +pos,POS-C011929,CCn1nncc1C(=O)O,train,8,0,1,427742 +pos,POS-C011931,CCn1nnnc1-c1cccc(NC(=O)c2cnc3n2CCCC3)c1,train,8,0,1,177807 +pos,POS-C011933,CCn1nnnc1NCc1ccc(OCc2cccs2)cc1,train,8,0,1,97619 +pos,POS-C011934,CCn1nnnc1NCc1cccc(OCc2ccc(C)cc2)c1,train,8,0,1,222143 +pos,POS-C011935,CN(/N=C/c1ccc(O)c(O)c1)c1nc(-c2ccccc2)cc(-c2ccccc2)n1,train,8,0,1,362447 +pos,POS-C011937,CN(C(=O)C(C)(C)Oc1ccc(Cl)cc1)c1ccccc1,train,5,0,1,467754 +pos,POS-C011938,CN(C(=O)C(Cl)Cl)c1ccc(OC(=O)c2ccco2)cc1,train,5,0,1,56174 +pos,POS-C011939,CN(C(=O)C(c1ccccc1)c1ccccc1)[C@H](CN1CC[C@H](O)C1)c1ccccc1,train,5,0,1,552189 +pos,POS-C011942,CN(C(=O)C1CC1)c1ccc(S(C)(=O)=O)cc1,train,5,0,1,28427 +pos,POS-C011943,CN(C(=O)C1CC2(CCC2)C1)C1CCCN(C(=O)Cc2ccn[nH]2)CC1,train,5,0,1,301063 +pos,POS-C011944,CN(C(=O)C1CCC(F)(F)CC1)C1CN(c2ccccn2)C1,train,8,0,1,463500 +pos,POS-C011945,CN(C(=O)C1CCCC1)c1nc2ccccc2n1C,train,8,0,1,459047 +pos,POS-C011946,CN(C(=O)C1CCCCO1)C1CN(c2ccc3nncn3n2)C1,train,8,0,1,107325 +pos,POS-C011947,CN(C(=O)C1CCCN(C(=O)Nc2ccccc2)C1)c1cnn(C)c1,train,5,0,1,229294 +pos,POS-C011948,CN(C(=O)C1CCN(C(=O)c2ccoc2)CC1)c1ccccc1F,train,8,0,1,473619 +pos,POS-C011950,CN(C(=O)C1COc2ccccc2O1)c1ccc(F)cc1,train,5,0,1,120885 +pos,POS-C011951,CN(C(=O)C1NCc2ncncc21)C1CCCCC1,train,5,0,1,75674 +pos,POS-C011955,CN(C(=O)CCCOc1ccc2[nH]c(=O)ccc2c1)C1CCCCC1,train,5,0,1,296573 +pos,POS-C011956,CN(C(=O)CCN1C(=O)c2ccccc2C1=O)C1CCCCC1,train,8,0,1,224564 +pos,POS-C011957,CN(C(=O)CCc1cccc(Cl)c1)C1CN(c2ccccn2)C1,train,8,0,1,529961 +pos,POS-C011961,CN(C(=O)CN1c2ccccc2N(C2CC2)S1(=O)=O)c1ccccc1,train,8,0,1,529705 +pos,POS-C011962,CN(C(=O)COc1ccc(F)cc1)C1CN(c2nccnc2C#N)C1,train,5,0,1,466475 +pos,POS-C011963,CN(C(=O)COc1ccccc1)C(c1ccccc1)c1c[nH]c2ccccc12,train,5,0,1,363718 +pos,POS-C011964,CN(C(=O)CS(=O)(=O)c1cc(F)ccc1F)C1CC1,train,8,0,1,25229 +pos,POS-C011967,CN(C(=O)CSc1ccc(F)cc1)C1CN(c2ccccn2)C1,train,8,0,1,171127 +pos,POS-C011968,CN(C(=O)Cc1c[nH]c2ncccc12)C1CCOC1,train,5,0,1,68742 +pos,POS-C011969,CN(C(=O)Cc1cc(Cl)sc1Cl)C1CCCCC1N1CCCC1,train,8,0,1,526378 +pos,POS-C011972,CN(C(=O)Cc1ccccc1Cl)C1CN(c2ccccn2)C1,train,8,0,1,170145 +pos,POS-C011973,CN(C(=O)Cc1cccnc1)C1CN(c2ccc(-c3ccccc3)nn2)C1,train,5,0,1,311588 +pos,POS-C011975,CN(C(=O)Cn1cnc2c(nnn2-c2ccc(OC(F)(F)F)cc2)c1=O)c1ccccc1,train,8,0,1,274609 +pos,POS-C011976,CN(C(=O)Cn1nnc2c1CCCC2)C1CCCc2ccccc21,train,8,0,1,264706 +pos,POS-C011979,CN(C(=O)N1CCC(c2nc(-c3ccccc3)n[nH]2)CC1)C1CCOCC1,train,8,0,1,298161 +pos,POS-C011980,CN(C(=O)N1CCCC(C(=O)O)C1)C1CCOCC1,train,5,0,1,52813 +pos,POS-C011982,CN(C(=O)NC1CCC(O)CC1)C1CCc2ccccc2C1,train,5,0,1,234709 +pos,POS-C011983,CN(C(=O)NC1CCc2cn[nH]c2C1)C1CCCC1,train,8,0,1,77981 +pos,POS-C011984,CN(C(=O)NCC1(N)C2CC3CC(C2)CC1C3)C1Cc2ccccc2C1,train,8,0,1,345671 +pos,POS-C011985,CN(C(=O)NCC1CCN(CCc2ccccc2)C1)C1CCOCC1,train,8,0,1,301518 +pos,POS-C011987,CN(C(=O)NCc1ccccc1-n1ccnc1)C1CCS(=O)(=O)C1,train,8,0,1,143900 +pos,POS-C011988,CN(C(=O)NCc1noc(-c2ccccc2)n1)C1CCCC1,train,8,0,1,519196 +pos,POS-C011990,CN(C(=O)OC(C)(C)C)C1CN(c2ccc3nncn3n2)C1,train,5,0,1,76170 +pos,POS-C011992,CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CCCNC(=O)OC(C)(C)C)C(=O)O,train,5,0,1,388129 +pos,POS-C011994,CN(C(=O)Oc1ccc(C(=O)c2ccccc2)cc1)c1ccccc1,train,5,0,1,304590 +pos,POS-C011995,CN(C(=O)Oc1ccc(Cl)c2cccnc12)c1ccccc1,train,9,0,1,157352 +pos,POS-C011997,CN(C(=O)[C@@H](NC(=S)N[C@H]1CCCC[C@@H]1N)C(C)(C)C)C(c1ccccc1)c1ccccc1,train,16,0,1,396333 +pos,POS-C011998,CN(C(=O)[C@H](N)CCc1ccccc1)C1CCOCC1,train,8,0,1,520998 +pos,POS-C011999,CN(C(=O)[C@H]1CCC(=O)N1)[C@H]1CCO[C@@H]1c1cccnc1,train,8,0,1,103199 +pos,POS-C012000,CN(C(=O)c1[nH]c(=O)[nH]c(=O)c1N)C1CCCCC1,train,5,0,1,31651 +pos,POS-C012002,CN(C(=O)c1c(O)c2ccccc2n(C)c1=O)c1ccccc1,train,5,0,1,204080 +pos,POS-C012003,CN(C(=O)c1c2c(nn1C)CCCC2)c1cc(F)ccc1F,train,8,0,1,129998 +pos,POS-C012008,CN(C(=O)c1cc(C2CC2)[nH]n1)C1CN(c2cc3c(nn2)CCC3)C1,train,8,0,1,226366 +pos,POS-C012009,CN(C(=O)c1cc2c(=O)oc3ccccc3c2n1C)C1CCCCC1,train,11,0,2,483177 +pos,POS-C012010,CN(C(=O)c1cc2ccccc2s1)C(CN)C1CC1,train,8,0,1,99854 +pos,POS-C012011,CN(C(=O)c1cc2cccnc2cc1F)C1CCN(CC(=O)N2CCCC2)CC1,train,8,0,1,341926 +pos,POS-C012013,CN(C(=O)c1ccc(=O)n(Cc2ccc(F)cc2)n1)c1ccccc1,train,8,0,1,241397 +pos,POS-C012014,CN(C(=O)c1ccc(=O)n(Cc2ccccc2)n1)c1ccc(F)cc1,train,8,0,1,241372 +pos,POS-C012015,CN(C(=O)c1ccc(Br)o1)C1CN(c2ccccn2)C1,train,8,0,1,60092 +pos,POS-C012016,CN(C(=O)c1ccc(COc2ccccc2Cl)o1)c1ccccc1,train,8,0,1,241080 +pos,POS-C012017,CN(C(=O)c1ccc(Cn2ccnc2)cc1)C1CN(c2ccccn2)C1,train,5,0,1,285297 +pos,POS-C012018,CN(C(=O)c1ccc(F)cc1C(F)(F)F)C1CCN(c2nnc(-c3ccnn3C)c3ccccc23)CC1,train,5,0,1,384031 +pos,POS-C012019,CN(C(=O)c1ccc(N2CCCC2)nn1)C1CN(c2ccc3nnc(C(C)(C)C)n3n2)C1,train,8,0,1,344866 +pos,POS-C012020,CN(C(=O)c1ccc(NC(=O)C(C)(C)C)cc1)c1ccccc1,train,5,0,1,258925 +pos,POS-C012021,CN(C(=O)c1ccc(NC(=O)c2ccncc2)cc1)c1ccccc1,train,8,0,1,276705 +pos,POS-C012023,CN(C(=O)c1ccc(S(C)(=O)=O)o1)C1CCc2ccccc21,train,5,0,1,132769 +pos,POS-C012024,CN(C(=O)c1ccc2ncccc2c1)C1CN(Cc2noc3ccc(Cl)cc23)C1,train,8,0,1,329941 +pos,POS-C012025,CN(C(=O)c1ccc2nccnc2c1)C1CN(c2ccccn2)C1,train,8,0,1,528879 +pos,POS-C012026,CN(C(=O)c1cccc(NC(=O)Nc2ccccc2)c1)c1ccccc1,train,8,0,1,307095 +pos,POS-C012027,CN(C(=O)c1cccc(NC(=O)c2ccccc2)c1)C1CCCCC1,train,8,0,1,317601 +pos,POS-C012028,CN(C(=O)c1ccccc1)c1ccccc1C(=O)NCc1ccccc1,train,8,0,1,331479 +pos,POS-C012030,CN(C(=O)c1ccccc1OC1CC1)c1ccccn1,train,8,0,1,516844 +pos,POS-C012032,CN(C(=O)c1cccn(C)c1=O)c1ccc2ccccc2n1,train,8,0,1,162112 +pos,POS-C012033,CN(C(=O)c1ccco1)c1ccccc1C(=O)NC1CCCCC1,train,5,0,1,259112 +pos,POS-C012035,CN(C(=O)c1ccncc1F)C1CN(c2nccnc2C#N)C1,train,5,0,1,85969 +pos,POS-C012036,CN(C(=O)c1ccnn1C)C1CN(c2cc3c(nn2)CCC3)C1,train,8,0,1,463452 +pos,POS-C012037,CN(C(=O)c1ccnn1CC(F)F)C1CCCN(c2ccccc2)C1,train,8,0,1,223608 +pos,POS-C012040,CN(C(=O)c1n[nH]c2ccccc12)C1CN(c2cc3c(nn2)CCC3)C1,train,7,0,1,254402 +pos,POS-C012041,CN(C(=O)c1n[nH]nc1-c1ccnn1C)C1CC(C)(C)C1,train,8,0,1,76096 +pos,POS-C012042,CN(C(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12)C1CCOC1,train,8,0,1,311202 +pos,POS-C012043,CN(C(=O)c1nnn(-c2ccc(Cl)cc2)n1)c1ccccc1,train,5,0,1,83431 +pos,POS-C012047,CN(C(=S)NC(=O)c1ccc(C(C)(C)C)cc1)C1CCCCC1,train,5,0,1,271388 +pos,POS-C012049,CN(C(C(=O)O)c1c(F)cccc1F)S(=O)(=O)c1ccsc1,train,3,0,1,36749 +pos,POS-C012050,CN(C(C(=O)O)c1c(F)cccc1F)S(=O)(=O)c1cn(C)cn1,train,7,0,1,451253 +pos,POS-C012051,CN(C(C)(C)C(=O)O)S(=O)(=O)c1ccnn1C,train,5,0,1,442720 +pos,POS-C012052,CN(C)/C=C/C(=O)c1ccnc(-c2ccc([N+](=O)[O-])cc2)c1,train,5,0,1,124347 +pos,POS-C012053,CN(C)/N=N/c1nc[nH]c1C(N)=O,train,10,0,1,428547 +pos,POS-C012056,CN(C)C(=O)/C=C/CNCCOc1ccc(/C(=C(/CC(F)(F)F)c2ccccc2)c2ccc3n[nH]c(F)c3c2)cn1,train,16,0,1,405655 +pos,POS-C012057,CN(C)C(=O)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1,train,12,0,1,402980 +pos,POS-C012058,CN(C)C(=O)C(Cc1ccccc1)NC(=O)C1CCCN1c1nccs1,train,7,0,1,265506 +pos,POS-C012059,CN(C)C(=O)C1(C(=O)O)CC1,train,5,0,1,431583 +pos,POS-C012061,CN(C)C(=O)C1CCC(C(=O)O)CC1,train,8,0,1,5719 +pos,POS-C012062,CN(C)C(=O)C1CCCN1C(=O)Cc1cccc(C(F)(F)F)n1,train,8,0,1,98638 +pos,POS-C012063,CN(C)C(=O)C1CCCN1C(=O)c1ccc(Cn2cncn2)cc1,train,5,0,1,184649 +pos,POS-C012065,CN(C)C(=O)C1CCCN1C(=O)c1ocnc1-c1ccccc1,train,5,0,1,175445 +pos,POS-C012067,CN(C)C(=O)C1C[C@@H]2OCC[C@@H]2N1C(=O)CCc1cccnc1,train,8,0,1,190128 +pos,POS-C012068,CN(C)C(=O)C1c2ccccc2-c2ccccc2C(C(=O)N(C)C)S1(=O)=O,train,5,0,1,287247 +pos,POS-C012069,CN(C)C(=O)CCNC(=O)N1CCC(Cc2cccc(F)c2)CC1,train,8,0,1,234634 +pos,POS-C012071,CN(C)C(=O)CCNC(=O)Nc1noc2c1CCCCC2,train,8,0,1,78261 +pos,POS-C012073,CN(C)C(=O)CN1CCC(NC(=O)c2ccnnc2)CC1,train,8,0,1,77158 +pos,POS-C012075,CN(C)C(=O)COc1ccc(Oc2ccccn2)cc1,train,8,0,1,513381 +pos,POS-C012076,CN(C)C(=O)Cc1ccc(NC(=O)C2CCCN2C(=O)c2ccccc2)cc1,train,5,0,1,339450 +pos,POS-C012077,CN(C)C(=O)Cc1ccc(NC(=O)c2ccc(-n3cnc4ccccc43)cc2)cc1,train,8,0,1,363905 +pos,POS-C012078,CN(C)C(=O)Cc1ccc(NS(=O)(=O)Cc2cc(F)cc(F)c2)cc1,train,5,0,1,170548 +pos,POS-C012079,CN(C)C(=O)Cc1ccc(Nc2ncnc3c2oc2ccccc23)cc1,train,8,0,1,278178 +pos,POS-C012080,CN(C)C(=O)Cc1ccccc1NC(=O)Nc1cn[nH]c1-c1nccs1,train,8,0,1,468213 +pos,POS-C012081,CN(C)C(=O)Cn1c(Cc2ccc(F)cc2)noc1=O,train,5,0,1,41742 +pos,POS-C012083,CN(C)C(=O)Cn1cc(C(=O)NCC2(N3CCOCC3)CCCCC2)nn1,train,8,0,1,237917 +pos,POS-C012084,CN(C)C(=O)Cn1cc(NC(=O)C2CC2(C)C)cn1,train,8,0,1,51492 +pos,POS-C012086,CN(C)C(=O)Cn1ccc(NC(=O)c2cc(-c3ccccc3)n(-c3ccccc3)n2)n1,train,8,0,1,351466 +pos,POS-C012088,CN(C)C(=O)Cn1cccc(C(=O)N2CCCC(C3CCC3)C2)c1=O,train,8,0,1,536385 +pos,POS-C012089,CN(C)C(=O)Cn1nc2n(c1=O)CCN(c1ncc(C(F)(F)F)cc1Cl)C2,train,5,0,1,91942 +pos,POS-C012090,CN(C)C(=O)N1CCC(C(=O)N(C)c2nc3ccccc3o2)CC1,train,8,0,1,188464 +pos,POS-C012091,CN(C)C(=O)N1CCC(C(=O)N2CC(CO)OC(C)(C)C2)CC1,train,5,0,1,155219 +pos,POS-C012092,CN(C)C(=O)N1CCC(C(=O)NC2CCCCC2)CC1,train,8,0,1,115026 +pos,POS-C012093,CN(C)C(=O)N1CCC(C(=O)NCc2cccc3ccccc23)CC1,train,8,0,1,294739 +pos,POS-C012094,CN(C)C(=O)N1CCC(C(=O)Nc2ncc(Cc3ccc(C#N)cc3)s2)CC1,train,8,0,1,290586 +pos,POS-C012095,CN(C)C(=O)N1CCC(C(=O)O)CC1,train,8,0,1,559301 +pos,POS-C012096,CN(C)C(=O)N1CCC(CNC(=O)Nc2c(F)cccc2F)CC1,train,8,0,1,147913 +pos,POS-C012098,CN(C)C(=O)N1CCC(CNC(=O)c2cccc3c2OCCO3)CC1,train,8,0,1,476850 +pos,POS-C012099,CN(C)C(=O)N1CCCC(C(=O)O)C1,train,8,0,1,559319 +pos,POS-C012102,CN(C)C(=O)N1CCN(C(=O)c2ncnc3ccsc23)CC1,train,8,0,1,69802 +pos,POS-C012104,CN(C)C(=O)NC1CCC(CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1,train,21,0,1,326560 +pos,POS-C012105,CN(C)C(=O)NCCN(C)c1ncnc2c1ncn2CC(O)C1CCCO1,train,8,0,1,196760 +pos,POS-C012107,CN(C)C(=O)Nc1ccc(C(=O)O)c(Cl)c1,train,8,0,1,1153 +pos,POS-C012108,CN(C)C(=O)Nc1ccc(Cl)c(C(=O)O)c1,train,8,0,1,1166 +pos,POS-C012109,CN(C)C(=O)Nc1cccc(-c2ccc(N(C)C)cc2)c1,train,5,0,1,182853 +pos,POS-C012110,CN(C)C(=O)Nc1cccc(C(=O)O)c1,train,8,0,1,446843 +pos,POS-C012114,CN(C)C(=O)[C@@H]1C[C@@H]1C(=O)O,train,8,0,1,431491 +pos,POS-C012117,CN(C)C(=O)c1cc(NC(=O)N2CC(N(C)C)C2)ccn1,train,5,0,1,77174 +pos,POS-C012118,CN(C)C(=O)c1cc(NC(=O)NC2(C)CCOC2)ccn1,train,8,0,1,75909 +pos,POS-C012119,CN(C)C(=O)c1cc2c(s1)CCC(C(=O)N1CCCCCC1)C2,train,13,0,2,234811 +pos,POS-C012121,CN(C)C(=O)c1cc2c(s1)CCC(C(=O)NC1CCN(Cc3ccccc3)CC1)C2,train,5,0,1,371034 +pos,POS-C012122,CN(C)C(=O)c1cc2c(s1)CCC(C(=O)NCc1ccncc1)C2,train,8,0,1,220961 +pos,POS-C012123,CN(C)C(=O)c1cc2c(s1)CCC(C(=O)Nc1ccc3c(c1)OCO3)C2,train,5,0,1,253293 +pos,POS-C012124,CN(C)C(=O)c1cc2c(s1)CCC(C(=O)Nc1ccccc1)C2,train,5,0,1,217278 +pos,POS-C012125,CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1,train,51,0,1,547933 +pos,POS-C012126,CN(C)C(=O)c1cc2cnc(Nc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)nc2n1C1CCCC1,train,6,0,1,408740 +pos,POS-C012127,CN(C)C(=O)c1cc2cnc(Nc3ccc(NC(=O)CCCCCCCN=C=S)cc3)nc2n1C1CCCC1,train,8,0,1,403847 +pos,POS-C012130,CN(C)C(=O)c1ccc(C(=O)O)cc1,train,8,0,1,1993 +pos,POS-C012131,CN(C)C(=O)c1ccc(C(=O)O)nc1,train,8,0,1,439510 +pos,POS-C012132,CN(C)C(=O)c1ccc(CNC(=O)NC2CCCCNC2=O)cc1,train,5,0,1,193330 +pos,POS-C012133,CN(C)C(=O)c1ccc(CNC(=O)c2ncsc2Nc2ccccc2)cc1,train,5,0,1,283249 +pos,POS-C012134,CN(C)C(=O)c1ccc(N2CCC(CCN)C2)nc1,train,8,0,1,77973 +pos,POS-C012137,CN(C)C(=O)c1ccc(S(=O)(=O)N(Cc2ccco2)C2CC2)o1,train,8,0,1,99808 +pos,POS-C012138,CN(C)C(=O)c1ccc(S(=O)(=O)NC(=O)C2C(C)(C)C2(C)C)cc1,train,5,0,1,193001 +pos,POS-C012139,CN(C)C(=O)c1ccc(S(=O)(=O)c2ccc(NC(=O)[C@@](C)(O)C(F)(F)F)c(Cl)c2)cc1,train,4,0,1,533194 +pos,POS-C012142,CN(C)C(=O)c1cccc(C(=O)O)n1,train,8,0,1,439497 +pos,POS-C012143,CN(C)C(=O)c1cccc(CCNC2CCCc3ccc(S(N)(=O)=O)cc32)c1,train,8,0,1,323035 +pos,POS-C012144,CN(C)C(=O)c1cccc(NC(=O)NC2COc3ccccc32)c1,train,5,0,1,213603 +pos,POS-C012145,CN(C)C(=O)c1cccc(S(=O)(=O)NC2CCCOCC2)c1,train,5,0,1,110638 +pos,POS-C012147,CN(C)C(=O)c1cccnc1N1CCC(c2ccccn2)CC1,train,8,0,1,475448 +pos,POS-C012148,CN(C)C(=O)c1cccnc1N1CCC(c2ncc(-c3ccc(F)c(F)c3)[nH]2)CC1,train,8,0,1,335596 +pos,POS-C012150,CN(C)C(=O)c1ccnc(NC(=O)c2cn(C(C)(C)C)nn2)c1,train,8,0,1,107285 +pos,POS-C012151,CN(C)C(=O)c1cn[nH]c1NCc1ncc(C(C)(C)C)s1,train,8,0,1,77389 +pos,POS-C012152,CN(C)C(=O)c1csc(S(=O)(=O)N2CCC(C(=O)N3CCc4ccccc43)CC2)c1,train,5,0,1,320217 +pos,POS-C012153,CN(C)C(=O)c1csc(S(=O)(=O)N2CCC(C(=O)NCc3cccs3)CC2)c1,train,8,0,1,228738 +pos,POS-C012154,CN(C)C(=S)NN=C(c1ccccn1)c1ccccn1,train,5,0,1,454273 +pos,POS-C012155,CN(C)C(C(=O)N1CCCC(c2ccnc(N)n2)C1)c1cncn1C,train,8,0,1,195142 +pos,POS-C012156,CN(C)C(C(=O)O)c1ccc(Cl)cc1,train,5,0,1,2386 +pos,POS-C012157,CN(C)C(C(=O)O)c1ccccc1Cl,train,8,0,1,2391 +pos,POS-C012160,CN(C)C(CNC(=O)CCc1ccccc1)c1ccc(F)cc1,train,7,0,1,261501 +pos,POS-C012161,CN(C)C(CNC(=O)COc1ccc2ccccc2c1)c1ccccc1,train,8,0,1,337517 +pos,POS-C012162,CN(C)C(CNC(=O)CSC1CCCC1)c1csc2ccccc12,train,8,0,1,268631 +pos,POS-C012164,CN(C)C(CNC(=O)N1CCNC1=O)c1csc2ccccc12,train,8,0,1,143471 +pos,POS-C012166,CN(C)C(CNC(=O)NCc1cccs1)c1ccsc1,train,8,0,1,73887 +pos,POS-C012169,CN(C)C(CNC(=O)c1ccc2ccccc2c1)c1ccc(F)cc1,train,16,0,2,541788 +pos,POS-C012171,CN(C)C(CNC(=O)c1sc2ccccc2c1Cl)c1ccco1,train,8,0,1,166201 +pos,POS-C012173,CN(C)C(CNS(=O)(=O)Cc1cc(F)ccc1F)c1ccco1,train,8,0,1,513838 +pos,POS-C012174,CN(C)C(CNS(=O)(=O)Cc1ccc(F)cc1)c1ccsc1,train,8,0,1,102410 +pos,POS-C012175,CN(C)C(CNS(=O)(=O)c1cc(C(=O)O)cc2c1CCC2)c1ccccc1,train,13,0,1,292585 +pos,POS-C012176,CN(C)C(CNS(=O)(=O)c1ccc2ccccc2c1)c1ccco1,train,8,0,1,217765 +pos,POS-C012177,CN(C)C(CNS(=O)(=O)c1cccs1)c1cccn1C,train,5,0,1,50081 +pos,POS-C012178,CN(C)C(CNS(=O)(=O)c1cccs1)c1ccco1,train,5,0,1,505948 +pos,POS-C012179,CN(C)C(CNc1ncnc2cnccc12)c1csc2ccccc12,train,4,0,1,250435 +pos,POS-C012180,CN(C)C(N)=NCCC[C@H](N)C(=O)O,train,8,0,1,436585 +pos,POS-C012182,CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1,train,22,0,1,366110 +pos,POS-C012183,CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N[C@@]2(C)CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)nc1,train,15,0,1,554187 +pos,POS-C012184,CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)c2)cc1,train,10,0,1,408407 +pos,POS-C012185,CN(C)C/C=C/C(=O)Nc1cccc(C(=O)Nc2ccc(Nc3nccc(-c4cccnc4)n3)cc2)c1,train,5,0,1,398289 +pos,POS-C012186,CN(C)C/C=C/C(=O)Nc1cccc(C(=O)Nc2cccc(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)c2)c1,train,5,0,1,408402 +pos,POS-C012187,CN(C)C/C=C/C(=O)Nc1cccc(S(=O)(=O)N2CCC(NC(=O)c3[nH]ncc3NC(=O)c3c(Cl)cc(Cl)cc3Cl)CC2)c1,train,5,0,1,398669 +pos,POS-C012189,CN(C)C1(C(=O)O)CCCC1,train,8,0,1,501978 +pos,POS-C012190,CN(C)C1(CNC(=O)c2ccc(Br)o2)CCCC1,train,5,0,1,49753 +pos,POS-C012191,CN(C)C1(c2ccccc2)CCC2(CC1)OCCc1c2[nH]c2ccc(F)cc12,train,8,0,1,367925 +pos,POS-C012193,CN(C)C1CCCC(C(=O)O)C1,train,8,0,1,443278 +pos,POS-C012194,CN(C)C1CCCN(CC(=O)NCCc2cccc3cccnc23)C1,train,8,0,1,299132 +pos,POS-C012195,CN(C)C1CCc2[nH]c3ccc(NC(=O)c4ccc(F)cc4)cc3c2C1,train,18,0,1,312672 +pos,POS-C012197,CN(C)C=Nc1cc(=O)n(C2CC2)c(=O)n1-c1ccc(I)cc1F,train,8,0,1,462126 +pos,POS-C012198,CN(C)CC#Cc1ccc(OCCCc2sc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)c(F)c1,train,5,0,1,414873 +pos,POS-C012199,CN(C)CC(=O)N1CCN(C(=O)c2ccc(-n3cnnn3)cn2)CC1,train,5,0,1,514518 +pos,POS-C012201,CN(C)CC(=O)N1CCN(c2cccc3[nH]cnc23)CC1,train,8,0,1,108989 +pos,POS-C012202,CN(C)CC(=O)Nc1ccc2[nH]c(=O)c3ccccc3c2c1,train,12,0,1,167187 +pos,POS-C012203,CN(C)CC(C)(C)CNc1ncc(C(=O)O)cn1,train,5,0,1,32599 +pos,POS-C012206,CN(C)CC/C=C1/c2ccccc2COc2ccc(CC(=O)O)cc21,train,13,0,1,316536 +pos,POS-C012207,CN(C)CC/C=C1/c2ccccc2Sc2ccc(Cl)cc21,train,33,0,1,209165 +pos,POS-C012208,CN(C)CC/C=C1\c2ccccc2COc2ccccc21,train,16,0,1,257569 +pos,POS-C012211,CN(C)CC1CCN(C(=O)C(C)(C)Cc2nc3ccccc3[nH]2)CC1,train,8,0,1,485145 +pos,POS-C012212,CN(C)CC1CCN(C(=O)NC[C@@H]2C[C@H]2c2ccc(Cl)cc2Cl)CC1,train,5,0,1,269814 +pos,POS-C012214,CN(C)CC1CN(C(=O)c2ccc(F)c(F)c2)CC12CCOCC2,train,8,0,1,230259 +pos,POS-C012216,CN(C)CC1CSCCC1(O)c1ccc(C(F)(F)F)cc1,train,16,0,1,105561 +pos,POS-C012217,CN(C)CC1CSCCCN1S(=O)(=O)c1ccc(OC(F)(F)F)cc1,train,8,0,1,107864 +pos,POS-C012218,CN(C)CC1CSCCCN1S(=O)(=O)c1cccc(Cl)c1,train,8,0,1,76433 +pos,POS-C012221,CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1,train,16,0,1,462858 +pos,POS-C012222,CN(C)CCC(c1ccccc1)c1ccccn1,train,5,0,1,142131 +pos,POS-C012224,CN(C)CCC=C1c2ccccc2C(C)(C)c2ccccc21,train,13,0,1,319761 +pos,POS-C012226,CN(C)CCC=C1c2ccccc2CCc2ccccc21,train,16,0,1,539609 +pos,POS-C012227,CN(C)CCCC(C)(O)C(Cc1ccccc1)c1ccccc1,train,8,0,1,543899 +pos,POS-C012228,CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21,train,16,0,1,284387 +pos,POS-C012229,CN(C)CCCC1c2ccccc2-c2ccccc2CS1(=O)=O,train,16,0,1,263287 +pos,POS-C012230,CN(C)CCCC1c2ccccc2Sc2ccccc2C1C#N,train,13,0,1,287424 +pos,POS-C012231,CN(C)CCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)cc1,train,8,0,1,381736 +pos,POS-C012232,CN(C)CCCCCCNC(=O)c1cccc(-c2cc(O)c3ncccc3c2)c1,train,5,0,1,549528 +pos,POS-C012233,CN(C)CCCN(C(=O)C1COc2ccccc2O1)c1nc2cc3c(cc2s1)OCO3,train,9,0,1,336442 +pos,POS-C012234,CN(C)CCCN(C(=O)CS(=O)(=O)c1ccccc1)c1nc2ccccc2s1,train,5,0,1,289859 +pos,POS-C012235,CN(C)CCCN(C(=O)c1ccc2c(c1)OCCO2)c1nc2c(F)cc(F)cc2s1,train,5,0,1,541720 +pos,POS-C012236,CN(C)CCCN(C(=O)c1ccn(C)n1)c1nc2ccccc2s1,train,8,0,1,184920 +pos,POS-C012237,CN(C)CCCN(C(=O)c1ccno1)c1nc2ccc(F)cc2s1,train,5,0,1,130629 +pos,POS-C012239,CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc21,train,16,0,1,261203 +pos,POS-C012240,CN(C)CCCN1c2ccccc2CCc2ccccc21,train,16,0,1,263882 +pos,POS-C012243,CN(C)CCCNC(=O)C1CCN(C(=O)c2ccccc2Cl)CC1,train,8,0,1,234520 +pos,POS-C012244,CN(C)CCCNC(=O)C1CCN(c2nc3ccc(-c4ccccc4F)nc3s2)CC1,train,5,0,1,357586 +pos,POS-C012245,CN(C)CCCNC(=O)c1cc(-c2ccc(Cl)cc2)cn1C,train,8,0,1,185873 +pos,POS-C012246,CN(C)CCCNC(=O)c1ccc(-c2cc(O)c3ncccc3c2)cc1,train,8,0,1,487378 +pos,POS-C012248,CN(C)CCCNCCCNC(=O)c1nc2ccccc2s1,train,9,0,1,153040 +pos,POS-C012249,CN(C)CCCNCCCNc1cc(=O)oc2ccccc12,train,8,0,1,194351 +pos,POS-C012250,CN(C)CCCNc1c(SCc2ccccc2)cnn(Cc2ccccc2)c1=O,train,5,0,1,357986 +pos,POS-C012251,CN(C)CCCNc1ccn2ncc(-c3ccc4c(c3)OCO4)c2n1,train,8,0,1,474896 +pos,POS-C012252,CN(C)CCCNc1ncnc2c1cnn2-c1ccc(Cl)cc1,train,8,0,1,137115 +pos,POS-C012253,CN(C)CCCOC(=O)CC1Sc2ccccc2NC1=O,train,8,0,1,459575 +pos,POS-C012254,CN(C)CCCOc1ccc(-c2ccc3ncc4c(c3c2)n(C2CCOCC2)c(=O)n4C)cn1,train,2,0,1,387970 +pos,POS-C012257,CN(C)CCCSc1ccccc1NC(=O)/C=C/c1ccccc1,train,8,0,1,292880 +pos,POS-C012259,CN(C)CCCn1c2c(c(SCC(=O)Nc3ccc(F)cc3F)nc1=O)CCC2,train,16,0,2,291846 +pos,POS-C012261,CN(C)CCCn1c2c(c3ccccc31)CCCCCC2,train,5,0,1,271077 +pos,POS-C012262,CN(C)CCCn1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c2ccccc21,train,8,0,1,375924 +pos,POS-C012263,CN(C)CCCn1cnc2cc(NC(=O)Cc3c[nH]c4ccccc34)ccc21,train,8,0,1,339939 +pos,POS-C012264,CN(C)CCN(C(=O)C1=COCCO1)c1nc2ccc(Br)cc2s1,train,5,0,1,133124 +pos,POS-C012265,CN(C)CCN(C(=O)C1CCC1)c1nc2ccccc2s1,train,8,0,1,146190 +pos,POS-C012266,CN(C)CCN(C(=O)CCOc1ccccc1)c1nc2cc3c(cc2s1)OCO3,train,5,0,1,315952 +pos,POS-C012268,CN(C)CCN(C(=O)c1ccc(C#N)cc1)c1nc2cc3c(cc2s1)OCCO3,train,8,0,1,486217 +pos,POS-C012269,CN(C)CCN(C(=O)c1ccc2ccccc2n1)C1CCOCC1,train,8,0,1,266903 +pos,POS-C012270,CN(C)CCN(C(=O)c1cccs1)c1nc2cc3c(cc2s1)OCO3,train,8,0,1,168032 +pos,POS-C012271,CN(C)CCN(C)CCc1ccc(Cl)c(Cl)c1,train,5,0,1,50881 +pos,POS-C012273,CN(C)CCN(Cc1ccc(Cl)cc1)c1ccccn1,train,16,0,1,141217 +pos,POS-C012275,CN(C)CCN1C(=O)C(=O)C(=C(O)c2ccccc2)C1c1ccc2c(c1)OCO2,train,8,0,1,334301 +pos,POS-C012276,CN(C)CCN1C(=O)c2cccc3cc(N)cc(c23)C1=O,train,8,0,1,130855 +pos,POS-C012277,CN(C)CCN1C(=O)c2cccc3cc(NC(N)=O)cc(c23)C1=O,train,5,0,1,172488 +pos,POS-C012279,CN(C)CCN1CCC(NC(=O)NCC2CCN(c3ccncc3)CC2)CC1,train,5,0,1,327456 +pos,POS-C012280,CN(C)CCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,train,8,0,1,370936 +pos,POS-C012281,CN(C)CCNC(=O)NC1CCN(c2ncccc2F)C1,train,8,0,1,77740 +pos,POS-C012282,CN(C)CCNC(=O)c1cccn2c(=O)c3cc4ccccc4cc3nc12,train,8,0,1,308980 +pos,POS-C012283,CN(C)CCNCc1c(OCc2ccccc2)ccc2ccccc12,train,8,0,1,490632 +pos,POS-C012284,CN(C)CCNCc1ccc(-c2cc(Cl)cc(Cl)c2)o1,train,8,0,1,98143 +pos,POS-C012285,CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1,train,21,0,1,471260 +pos,POS-C012286,CN(C)CCOC(=O)C1c2ccccc2C=Cc2ncccc21,train,16,0,2,252194 +pos,POS-C012287,CN(C)CCOC(=O)COc1ccc(Cl)cc1,train,5,0,1,28989 +pos,POS-C012288,CN(C)CCOC(=O)c1ccc(COc2cccc3ccccc23)cc1,train,8,0,1,490218 +pos,POS-C012289,CN(C)CCOC(C)(c1ccccc1)c1ccc(Cl)cc1,train,10,0,1,223510 +pos,POS-C012290,CN(C)CCOC(C)(c1ccccc1)c1ccccn1,train,16,0,1,186473 +pos,POS-C012291,CN(C)CCOC(c1ccc(Cl)cc1)c1ccccn1,train,13,0,1,136654 +pos,POS-C012292,CN(C)CCOC(c1ccccc1)c1ccccc1,train,26,0,1,185176 +pos,POS-C012293,CN(C)CCOC1=Cc2ccccc2Sc2ccc(Cl)cc21,train,8,0,1,209152 +pos,POS-C012294,CN(C)CCOCC(=O)NC12CC3CC(CC(C3)C1)C2,train,16,0,1,521378 +pos,POS-C012295,CN(C)CCOc1cc(-c2cn[nH]c2)ccc1NC(=O)C1COc2ccccc2O1,train,5,0,1,490464 +pos,POS-C012297,CN(C)CCOc1ccc(-c2nc(-c3ccc4c(c3)CC/C4=N/O)c(-c3ccncc3)[nH]2)cc1,train,5,0,1,392052 +pos,POS-C012298,CN(C)CCOc1ccc(/C(=C(/CCCO)c2ccccc2)c2ccc(O)cc2)cc1,train,5,0,1,394372 +pos,POS-C012299,CN(C)CCOc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1,train,17,0,1,495821 +pos,POS-C012300,CN(C)CCOc1ccc(NC(=O)c2n[nH]c3c2CCCCC3)cc1,train,8,0,1,269229 +pos,POS-C012301,CN(C)CCOc1ccc2c(c1)Sc1ccccc1CC2=O,train,16,0,2,215389 +pos,POS-C012303,CN(C)CCOc1cccc(NC(=O)C2CCCC2)c1,train,8,0,1,520990 +pos,POS-C012306,CN(C)CCSSCCNC(=O)C1CCN(C(=O)CSc2ccc(Cl)cc2)CC1,train,8,0,1,300706 +pos,POS-C012307,CN(C)CC[C@@H](c1ccc(Cl)cc1)c1ccccn1,train,16,0,1,462866 +pos,POS-C012308,CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCC(C)(C)CC3)cc2)cc1[N+](=O)[O-],train,5,0,1,411187 +pos,POS-C012309,CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2)cc1[N+](=O)[O-],train,9,0,1,420560 +pos,POS-C012310,CN(C)CCc1c[nH]c2ccc(CS(=O)(=O)N3CCCC3)cc12,train,16,0,1,471104 +pos,POS-C012311,CN(C)CCc1c[nH]c2ccc(Cn3cncn3)cc12,train,13,0,1,103601 +pos,POS-C012312,CN(C)CCc1ccc(O)cc1,train,5,0,1,447089 +pos,POS-C012313,CN(C)CCc1nnc2cc(-c3ccccc3)c3cc(Cl)ccc3n12,train,5,0,1,279215 +pos,POS-C012315,CN(C)CCn1c2c(c(SCC(=O)Nc3ccc(Cl)c(Cl)c3)nc1=O)CCCC2,train,8,0,1,291549 +pos,POS-C012317,CN(C)CCn1ccc(NC(=O)C2CC23CCCC3)n1,train,8,0,1,113694 +pos,POS-C012319,CN(C)CCn1cnc2cc(NC(=O)CCn3cccc3)ccc21,train,8,0,1,229133 +pos,POS-C012320,CN(C)C[C@@H](NC(=O)N1Cc2c(N)n[nH]c2C1(C)C)c1ccccc1,train,16,0,2,531791 +pos,POS-C012321,CN(C)C[C@@H]1CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCO1,train,21,0,1,398472 +pos,POS-C012322,CN(C)C[C@H]1C[C@@H](O)CN1c1cc(N2CCC(=Cc3ccccc3)CC2)ncn1,train,7,0,1,359720 +pos,POS-C012324,CN(C)Cc1c[nH]c2ccc(C(=O)O)cc12,train,8,0,1,449829 +pos,POS-C012325,CN(C)Cc1cc(C(=O)O)ccc1F,train,8,0,1,2551 +pos,POS-C012326,CN(C)Cc1ccc(-c2cnn3c(-c4cccc(NC(=O)c5cccc(C(F)(F)F)c5)c4)ccnc23)cc1,train,8,0,1,401683 +pos,POS-C012328,CN(C)Cc1ccc(S(=O)(=O)n2ccc(/C=C/C(=O)NO)c2)cc1,train,8,0,1,139324 +pos,POS-C012329,CN(C)Cc1cccc(N=C(c2ccccc2)c2c(O)[nH]c3cc(C(=O)N(C)C)ccc23)c1,train,7,0,1,552111 +pos,POS-C012331,CN(C)Cc1ccccc1Sc1ccc(Br)s1,train,8,0,1,41130 +pos,POS-C012332,CN(C)Cc1nc(C(C)(C)NC(=O)c2cc3ccc(Br)cc3[nH]2)no1,train,5,0,1,178326 +pos,POS-C012336,CN(C)N(C)C(=O)[C@@]1(Cc2ccccc2)CCCN(C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)C1,train,30,0,1,409515 +pos,POS-C012337,CN(C)N(C)C(=O)[C@@]1(Cc2ccccc2)CCCNC1,train,8,0,1,153458 +pos,POS-C012338,CN(C)N=C1SC(=Nc2ccccc2)C(=Nc2ccccc2)S1,train,12,0,1,165635 +pos,POS-C012339,CN(C)NC(=O)CCC(=O)O,train,5,0,1,428819 +pos,POS-C012340,CN(C)S(=O)(=O)CCNCc1cccc2cccnc12,train,8,0,1,73462 +pos,POS-C012343,CN(C)S(=O)(=O)N(C)C1CN(c2ncnc(-c3ccccc3)c2F)C1,train,8,0,1,142057 +pos,POS-C012344,CN(C)S(=O)(=O)N(CC(=O)Nc1ccccc1)c1ccccc1,train,5,0,1,138963 +pos,POS-C012345,CN(C)S(=O)(=O)N1CCC(CNC(=O)Nc2ccccc2)CC1,train,5,0,1,113954 +pos,POS-C012346,CN(C)S(=O)(=O)N1CCC(Cc2ccccc2)CC1,train,5,0,1,77864 +pos,POS-C012349,CN(C)S(=O)(=O)N1CCc2c(nc3cc(-c4ccccc4)[nH]n3c2=O)C1,train,5,0,1,468789 +pos,POS-C012350,CN(C)S(=O)(=O)Nc1cccc(OC(=O)N2CCCCC2)c1,train,13,0,2,455335 +pos,POS-C012352,CN(C)S(=O)(=O)c1cc(C(=O)O)n(C)c1,train,5,0,1,435828 +pos,POS-C012353,CN(C)S(=O)(=O)c1cc(S(C)(=O)=O)ccc1NCC1CCC1,train,5,0,1,77937 +pos,POS-C012354,CN(C)S(=O)(=O)c1ccc(C(=O)N2CC(CO)C2)cc1,train,5,0,1,49033 +pos,POS-C012355,CN(C)S(=O)(=O)c1ccc(C(=O)N2CC(Cn3ccnc3)C2)cc1,train,8,0,1,144045 +pos,POS-C012356,CN(C)S(=O)(=O)c1ccc(C(=O)N2CC(O)C2)o1,train,5,0,1,4563 +pos,POS-C012358,CN(C)S(=O)(=O)c1ccc(C(=O)NCCCc2ccccc2)o1,train,8,0,1,142985 +pos,POS-C012359,CN(C)S(=O)(=O)c1ccc(C(=O)NCCOc2ccc(-c3ccc(F)cc3)nn2)cc1,train,5,0,1,310753 +pos,POS-C012361,CN(C)S(=O)(=O)c1ccc(C(=O)NCc2ccnc(-c3ccco3)c2)cc1,train,5,0,1,249725 +pos,POS-C012362,CN(C)S(=O)(=O)c1ccc(C(=O)Nc2ccc3c(c2)N(C(=O)C2CC2)CC3)cc1,train,5,0,1,315965 +pos,POS-C012363,CN(C)S(=O)(=O)c1ccc(C(=O)OCc2cc(-c3ccc(F)cc3F)on2)cc1,train,5,0,1,241184 +pos,POS-C012364,CN(C)S(=O)(=O)c1ccc(C(O)=C2C(=O)C(=O)N(CCN3CCCCC3)C2c2cccnc2)cc1,train,8,0,1,380129 +pos,POS-C012365,CN(C)S(=O)(=O)c1ccc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)s1,train,5,0,1,359122 +pos,POS-C012367,CN(C)S(=O)(=O)c1ccc(NCC2(c3ccccc3)CCOCC2)nc1,train,8,0,1,535874 +pos,POS-C012368,CN(C)S(=O)(=O)c1ccc(NCc2ccccc2)nc1,train,8,0,1,68857 +pos,POS-C012369,CN(C)S(=O)(=O)c1ccc(Nc2cccc(C(F)(F)F)c2)nc1,train,9,0,1,60997 +pos,POS-C012370,CN(C)S(=O)(=O)c1ccc2c(c1)/C(=C/c1cc3c([nH]1)CCCC3)C(=O)N2,train,5,0,1,256494 +pos,POS-C012371,CN(C)S(=O)(=O)c1cccc(NC(=O)Cc2ccc(F)cn2)c1,train,8,0,1,92971 +pos,POS-C012372,CN(C)S(=O)(=O)c1cccc2c1CCN(C(=O)NCC1(Cc3ccccc3)CC1)C2,train,5,0,1,358807 +pos,POS-C012373,CN(C)S(=O)(=O)c1ccccc1C(=O)O,train,5,0,1,440757 +pos,POS-C012375,CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(Cl)c4[C@@H](O)[C@H]3C[C@@H]12,train,21,0,1,310216 +pos,POS-C012376,CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,train,16,0,1,335381 +pos,POS-C012377,CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12,train,24,0,2,337801 +pos,POS-C012378,CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12,train,37,0,2,337893 +pos,POS-C012380,CN(C)[C@@H]1CCCC[C@H]1NC(=S)N[C@@H](c1ccccc1)[C@H](O)c1ccccc1,train,8,0,1,493276 +pos,POS-C012381,CN(C)[C@@H]1CCc2[nH]c3ccc(NC(=O)c4ccc(F)cc4)cc3c2C1,train,8,0,1,312685 +pos,POS-C012382,CN(C)[C@H]1CCCC[C@@H]1NC(=S)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1,train,8,0,1,227023 +pos,POS-C012383,CN(C)[C@H]1CCCC[C@@H]1NC(=S)N[C@@H](c1ccccc1)[C@H](O)c1ccccc1,train,8,0,1,493284 +pos,POS-C012384,CN(C)[C@H]1CN(C(=O)c2ccc(OCC(N)=O)cc2)C[C@@H]1O,train,8,0,1,459939 +pos,POS-C012386,CN(C)c1c(Cl)cccc1NC(=O)c1nnc2ccccc2n1,train,5,0,1,120153 +pos,POS-C012388,CN(C)c1cc(C(=O)O)c2ccccc2n1,train,5,0,1,24261 +pos,POS-C012390,CN(C)c1cc(CNC(=O)c2ccc3c(c2)[nH]c(=O)n3C2CCCC2)ccn1,train,8,0,1,320546 +pos,POS-C012391,CN(C)c1cc(CNCC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O,train,10,0,1,404128 +pos,POS-C012393,CN(C)c1cc(N2CCCC(NC(=O)c3ccnn3C)C2)ncn1,train,7,0,1,151845 +pos,POS-C012394,CN(C)c1cc(N2CCN(C(=O)c3cccs3)CC2)cnn1,train,9,0,1,104286 +pos,POS-C012397,CN(C)c1cc(N2C[C@H](O)C[C@@H]2CNC(=O)C2CC(n3ccnc3)C2)ncn1,train,5,0,1,270763 +pos,POS-C012401,CN(C)c1ccc(-c2nc3ncc(Cl)c(N4CCN(CC(=O)Nc5nccs5)CC4)c3[nH]2)cc1,train,5,0,1,354463 +pos,POS-C012402,CN(C)c1ccc(-c2nn3c(-c4cccs4)nnc3s2)cc1,train,8,0,1,86337 +pos,POS-C012403,CN(C)c1ccc(-c2nnc3sc(-c4ccco4)nn23)cc1,train,8,0,1,86297 +pos,POS-C012404,CN(C)c1ccc(/C=C/C(=O)c2ccc(Br)s2)cc1,train,5,0,1,86697 +pos,POS-C012408,CN(C)c1ccc(/C=N/NC(=O)c2ccn(Cc3ccc(Cl)cc3)n2)cc1,train,8,0,1,538224 +pos,POS-C012410,CN(C)c1ccc(C(=O)N2CCC(C(=O)O)CC2)cc1,train,5,0,1,105867 +pos,POS-C012411,CN(C)c1ccc(C(=O)N2CCC(c3ccccc3F)C2)cn1,train,8,0,1,530108 +pos,POS-C012412,CN(C)c1ccc(C(=O)N2CCCC(COc3ccc(C(=O)NC4CC4)cc3)C2)cc1,train,8,0,1,380683 +pos,POS-C012413,CN(C)c1ccc(C(=O)N2CCN(C(=O)c3ccco3)CC2)cc1,train,5,0,1,221301 +pos,POS-C012414,CN(C)c1ccc(C(=O)N2CCN(C3CC3)C(=O)C2)cn1,train,5,0,1,459662 +pos,POS-C012415,CN(C)c1ccc(C(=O)NCC2(O)CCOCC2)cn1,train,8,0,1,76825 +pos,POS-C012416,CN(C)c1ccc(C(=O)NCC2(c3cccs3)CCCC2)cc1,train,8,0,1,264637 +pos,POS-C012417,CN(C)c1ccc(C(=O)NCCCCCCC(=O)NO)cc1,train,5,0,1,464927 +pos,POS-C012418,CN(C)c1ccc(C(=O)NCc2nn(C)c3ccccc23)cc1,train,8,0,1,218432 +pos,POS-C012419,CN(C)c1ccc(C(=O)Nc2cc(-c3cccs3)no2)cc1,train,8,0,1,124224 +pos,POS-C012421,CN(C)c1ccc(C(=O)Nc2cnc(N3CCCC3)nc2)cc1,train,6,0,1,184479 +pos,POS-C012422,CN(C)c1ccc(C(=O)O)nn1,train,8,0,1,434299 +pos,POS-C012423,CN(C)c1ccc(C(C)(C)CNC(=O)N2CCCC2)cn1,train,8,0,1,154248 +pos,POS-C012426,CN(C)c1ccc(C(c2ccccc2)c2ccc(N(C)C)cc2)cc1,train,8,0,1,355719 +pos,POS-C012429,CN(C)c1ccc(C2(C(=O)NCCN3CCS(=O)(=O)CC3)CC2)cc1,train,5,0,1,236134 +pos,POS-C012430,CN(C)c1ccc(C2(C(=O)NCc3cccnc3N3CCOCC3)CC2)cc1,train,8,0,1,343291 +pos,POS-C012432,CN(C)c1ccc(C2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)cc1Br,train,5,0,1,391865 +pos,POS-C012433,CN(C)c1ccc(C=NCC23CC4CCC(CC(C4)C2)C3)cc1,train,11,0,1,325717 +pos,POS-C012434,CN(C)c1ccc(C=O)cc1,train,8,0,1,440286 +pos,POS-C012435,CN(C)c1ccc(CN(C(=O)c2cccc3ccccc23)c2ccccn2)cc1,train,8,0,1,375033 +pos,POS-C012436,CN(C)c1ccc(CN(CC2CCCO2)C(=O)Cc2cccc3ccccc23)cc1,train,8,0,1,387194 +pos,POS-C012438,CN(C)c1ccc(N(C)C)cc1,train,5,0,1,5156 +pos,POS-C012439,CN(C)c1ccc(N2CCN(C(=O)COc3ncccn3)CC2)nn1,train,8,0,1,147008 +pos,POS-C012440,CN(C)c1ccc(N2CCN(CC(=O)N3CCCC3)CC2)nn1,train,8,0,1,154385 +pos,POS-C012441,CN(C)c1ccc(N2CCN(Cc3ccc(C#N)cc3)CC2)nn1,train,8,0,1,530944 +pos,POS-C012443,CN(C)c1ccc(N2CCN(c3nccnc3C#N)CC2)nn1,train,8,0,1,101481 +pos,POS-C012444,CN(C)c1ccc(N=Nc2ccc(C(=O)O)cc2)cc1,train,5,0,1,90491 +pos,POS-C012445,CN(C)c1ccc(N=Nc2ccc(C(=O)ON3C(=O)CCC3=O)cc2)cc1,train,5,0,1,478629 +pos,POS-C012446,CN(C)c1ccc(N=Nc2ccccc2C(=O)O)cc1,train,5,0,1,90506 +pos,POS-C012447,CN(C)c1ccc(NC(=O)C(C)(C)C)c(Cc2nnc(C(F)(F)F)o2)c1,train,8,0,1,469723 +pos,POS-C012448,CN(C)c1ccc(NC(=O)CN2CCN(CCO)CC2)cc1,train,5,0,1,465210 +pos,POS-C012450,CN(C)c1ccc(NC(=O)c2cn3cc(Cl)cc(Cl)c3n2)cc1,train,5,0,1,119872 +pos,POS-C012451,CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O,train,12,0,1,357043 +pos,POS-C012452,CN(C)c1ccc(OC2CCN(C(=O)Cc3ccc(F)cc3)C2)nn1,train,8,0,1,220680 +pos,POS-C012453,CN(C)c1ccc(OC2CCN(C(=O)N3CCOCC3)C2)nn1,train,8,0,1,112992 +pos,POS-C012454,CN(C)c1ccc(OC2CCN(C(=O)Nc3cccs3)C2)nn1,train,8,0,1,514269 +pos,POS-C012457,CN(C)c1ccc(SCOCSc2ccc(N(C)C)cc2)cc1,train,10,0,1,531463 +pos,POS-C012458,CN(C)c1ccc2c(c1)Oc1cc(N(C)C)ccc1C21OC(=O)c2cc(C(=O)O)ccc21,train,8,0,1,494682 +pos,POS-C012459,CN(C)c1ccc2cc3ccc(N(C)C)cc3nc2c1,train,5,0,1,175139 +pos,POS-C012460,CN(C)c1cccc(-c2nc(C3CC(=O)N(c4ccccc4)C3)no2)c1,train,10,0,1,283089 +pos,POS-C012461,CN(C)c1cccc(-c2nn3c(C4CCCCC4)nnc3s2)c1,train,5,0,1,469739 +pos,POS-C012462,CN(C)c1cccc(-c2nn3c(CN4CCCCC4)nnc3s2)c1,train,8,0,1,189195 +pos,POS-C012463,CN(C)c1cccc(-n2c(C(F)(F)F)nn(C)c2=S)c1,train,13,0,1,505514 +pos,POS-C012464,CN(C)c1cccc(C(=O)N(C)C2CCNCC2)c1,train,5,0,1,112155 +pos,POS-C012466,CN(C)c1cccc(C(=O)N2CC3CN(c4ncccn4)CC3C2)c1,train,5,0,1,262862 +pos,POS-C012467,CN(C)c1cccc(C(=O)N2CCC(COc3cccc(C(F)(F)F)n3)C2)c1,train,8,0,1,286318 +pos,POS-C012468,CN(C)c1cccc(C(=O)N2CCC(c3ccsc3)CC2)c1,train,8,0,1,224956 +pos,POS-C012469,CN(C)c1cccc(C(=O)N2CCCCC2CSC(C)(C)C)c1,train,8,0,1,272341 +pos,POS-C012470,CN(C)c1cccc(C(=O)N2CCCCC2c2ccnn2C)c1,train,8,0,1,476237 +pos,POS-C012471,CN(C)c1cccc(C(=O)N2CCCN(C3CCOC3)CC2)c1,train,5,0,1,235864 +pos,POS-C012474,CN(C)c1cccc(C(=O)NCC2(O)CCCc3sccc32)c1,train,5,0,1,475297 +pos,POS-C012475,CN(C)c1cccc(C(=O)NCC2(c3ccsc3)CCOCC2)c1,train,7,0,1,535607 +pos,POS-C012478,CN(C)c1cccc(C(=O)NCc2cccnc2-c2cccs2)c1,train,8,0,1,249950 +pos,POS-C012479,CN(C)c1cccc(C(=O)NCc2ccnc(-c3ccsc3)c2)c1,train,6,0,1,249892 +pos,POS-C012482,CN(C)c1cccc(C(=O)N[C@@H](CO)C(=O)O)c1,train,4,0,1,29500 +pos,POS-C012483,CN(C)c1cccc(C(=O)Nc2cc(-c3cccnc3)no2)c1,train,5,0,1,467014 +pos,POS-C012484,CN(C)c1cccc(C(=O)Nc2nccnc2C2CC2)c1,train,8,0,1,135445 +pos,POS-C012487,CN(C)c1cccc(CNC(=O)NC2CCN(C(C)(C)C)CC2)n1,train,8,0,1,237986 +pos,POS-C012488,CN(C)c1cccc(S(=O)(=O)N2CCC(F)(F)C(C(=O)O)C2)c1,train,5,0,1,71019 +pos,POS-C012489,CN(C)c1cccc(S(=O)(=O)N2CCCC(n3cc(C(=O)O)cn3)C2)c1,train,8,0,1,188826 +pos,POS-C012490,CN(C)c1cccc(S(=O)(=O)NC(CC(=O)O)c2cccs2)c1,train,5,0,1,513912 +pos,POS-C012492,CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O)cccc12,train,5,0,1,343574 +pos,POS-C012494,CN(C)c1cccc2c(S(N)(=O)=O)cccc12,train,5,0,1,26699 +pos,POS-C012495,CN(C)c1ccnc(C(=O)N2CCC(N3CCCC3=O)CC2)c1,train,8,0,1,471004 +pos,POS-C012496,CN(C)c1ccnc(C(=O)N2CCCCC2c2ccnn2C)c1,train,8,0,1,190905 +pos,POS-C012499,CN(C)c1ccnc(CNC(=O)c2ccccc2C(F)(F)F)n1,train,8,0,1,89875 +pos,POS-C012500,CN(C)c1ccnc(N2CCC(COc3ccc(F)cn3)C2)n1,train,8,0,1,142033 +pos,POS-C012501,CN(C)c1ccnc(N2CCN(Cc3ccccc3C(F)(F)F)CC2)n1,train,8,0,1,223718 +pos,POS-C012502,CN(C)c1ccnc(N2CCN(c3ncc(Br)cc3C(F)(F)F)CC2)n1,train,8,0,1,133054 +pos,POS-C012504,CN(C)c1ccnc2sc(C(=O)NCc3ccccc3)c(N)c12,train,8,0,1,172888 +pos,POS-C012505,CN(C)c1cnc(C(=O)N(CC(F)(F)F)c2ccccn2)cn1,train,8,0,1,61123 +pos,POS-C012506,CN(C)c1cnc(C(=O)N2CCCC(N(C)C)C2)cn1,train,8,0,1,78780 +pos,POS-C012508,CN(C)c1cncc(OC2CCN(C(=O)NCc3ccc4c(c3)OCO4)C2)n1,train,8,0,1,263077 +pos,POS-C012509,CN(C)c1cncc(OC2CCN(C(=O)c3ccc4[nH]ccc4c3)C2)n1,train,8,0,1,257261 +pos,POS-C012510,CN(C)c1cncc(OC2CCN(C(=O)c3cccs3)C2)n1,train,8,0,1,100315 +pos,POS-C012511,CN(C)c1cncc(OC2CCN(S(=O)(=O)C3CC3)C2)n1,train,13,0,1,51613 +pos,POS-C012512,CN(C)c1n[nH]c(CNS(=O)(=O)c2sccc2Cl)n1,train,8,0,1,440876 +pos,POS-C012515,CN(C)c1nc(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1,train,5,0,1,30703 +pos,POS-C012517,CN(C)c1nc(CNC(=O)Cn2cccc2)nc(N(C)C)n1,train,8,0,1,77415 +pos,POS-C012518,CN(C)c1nc(CNC(=O)Nc2cccs2)nc(N(C)C)n1,train,8,0,1,452671 +pos,POS-C012519,CN(C)c1nc(CNC(=O)c2ccsc2)nc(N(C)C)n1,train,7,0,1,49591 +pos,POS-C012521,CN(C)c1nc(Cc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)nc(N(C)C)c1CC(=O)O,train,7,0,1,377009 +pos,POS-C012522,CN(C)c1nc(N(C)C)nc(N(C)C)n1,train,15,0,1,443524 +pos,POS-C012525,CN(C)c1nc(N2CCCC2)ncc1NC(=O)COc1ccccc1,train,8,0,1,229443 +pos,POS-C012526,CN(C)c1nc(N2CCCC2)ncc1NC(=O)c1cccnc1,train,7,0,1,463415 +pos,POS-C012528,CN(C)c1nc(N2CCOCC2)ncc1NS(=O)(=O)c1cccc(C(F)(F)F)c1,train,8,0,1,179071 +pos,POS-C012530,CN(C)c1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1,train,15,0,1,559596 +pos,POS-C012531,CN(C)c1nc2cc(C(=O)O)ccc2o1,train,8,0,1,561 +pos,POS-C012532,CN(C)c1nc2ccc(NC(=O)c3cncc(N4CCOCC4)c3)cc2[nH]1,train,6,0,1,534967 +pos,POS-C012533,CN(C)c1nc2cccc(C(=O)O)c2o1,train,8,0,1,626 +pos,POS-C012534,CN(C)c1nc2ncn3c(=O)n(CC(=O)N4CCN(c5ccccc5)CC4)nc3c2s1,train,5,0,1,288233 +pos,POS-C012535,CN(C)c1ncc(/C=C/c2nc3ccc(OCCF)cc3o2)s1,train,8,0,1,126548 +pos,POS-C012536,CN(C)c1ncc(Br)cc1C(=O)N1CC(O)C1,train,8,0,1,15371 +pos,POS-C012537,CN(C)c1ncc(C(=O)O)cc1Cl,train,8,0,1,438725 +pos,POS-C012538,CN(C)c1ncc(C(=O)O)o1,train,5,0,1,430781 +pos,POS-C012539,CN(C)c1ncc(NC(=O)Nc2cc(F)cc(F)c2)c(N(C)C)n1,train,8,0,1,458663 +pos,POS-C012541,CN(C)c1ncc(NC(=O)c2nc(-c3ccccc3)cs2)cn1,train,8,0,1,461992 +pos,POS-C012544,CN(C)c1ncc2c(n1)CCC(NC(=O)Cc1cccs1)C2,train,16,0,2,519725 +pos,POS-C012545,CN(C)c1ncc2c(n1)CCC(NC(=O)Cn1ccc3ccccc31)C2,train,8,0,1,290349 +pos,POS-C012546,CN(C)c1nccc(CNC(=O)c2ccc3c(c2)OCO3)n1,train,8,0,1,457594 +pos,POS-C012548,CN(C)c1ncccc1C(=O)NC[C@H]1CC[C@@H](c2nc(C3CC3)n[nH]2)O1,train,8,0,1,232459 +pos,POS-C012549,CN(C)c1ncccc1CNC(=O)N1CCCCCC1,train,8,0,1,113686 +pos,POS-C012551,CN(C)c1ncccc1OC1CCN(C(=O)C2COCCN2CC2CCC2)C1,train,8,0,1,326742 +pos,POS-C012552,CN(C)c1nccnc1OC1CCCN(C(=O)CN(C)S(C)(=O)=O)C1,train,16,0,1,114504 +pos,POS-C012553,CN(C)c1nccnc1OC1CCCN(C(=O)Cc2cccs2)C1,train,8,0,1,188292 +pos,POS-C012554,CN(C)c1nccnc1OC1CCCN(C(=O)N2CCNC2=O)C1,train,10,0,1,460286 +pos,POS-C012556,CN(C)c1ncnc2c1cc(C(=O)O)n2C,train,5,0,1,2772 +pos,POS-C012557,CN(C)c1ncnc2c1cnn2-c1ccc(Cl)c(Cl)c1,train,10,0,2,36420 +pos,POS-C012558,CN(C)c1ncnc2c1ncn2CC1CCCOC1,train,5,0,1,452612 +pos,POS-C012560,CN(C)c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,train,8,0,1,30682 +pos,POS-C012562,CN(C)c1ncnc2nc[nH]c12,train,7,0,1,434433 +pos,POS-C012563,CN(C)c1oc(-c2ccccc2F)nc1S(=O)(=O)c1ccccc1,train,5,0,1,161953 +pos,POS-C012564,CN(C)c1oc(-c2ccco2)nc1S(=O)(=O)c1ccccc1,train,8,0,1,88107 +pos,POS-C012566,CN(C/C=C/c1ccccc1)Cc1cccc2ccccc12,train,16,0,1,310842 +pos,POS-C012567,CN(C1=NS(=O)(=O)c2ccccc21)C1CCN(Cc2c3c(nn2C)CCC3)C1,train,8,0,1,295509 +pos,POS-C012568,CN(C1=NS(=O)(=O)c2ccccc21)C1CCNC1,train,8,0,1,27718 +pos,POS-C012570,CN(C1CCCCC1)C(c1cnn(C)c1)c1sc2ncnn2c1O,train,8,0,1,149857 +pos,POS-C012573,CN(C1CCCN(c2nc3c(cc2C#N)COCC3)C1)S(=O)(=O)C1CC1,train,5,0,1,231909 +pos,POS-C012574,CN(C1CCCN(c2nc3ccccc3c(=O)n2C)C1)S(C)(=O)=O,train,8,0,1,149533 +pos,POS-C012575,CN(C1CCCN(c2nccc(C#N)n2)C1)S(=O)(=O)C1CC1,train,5,0,1,74168 +pos,POS-C012577,CN(C1CCCN(c2ncncc2F)C1)S(=O)(=O)C1CC1,train,8,0,1,50060 +pos,POS-C012578,CN(C1CCCNCC1)S(=O)(=O)c1cccc(F)c1,train,8,0,1,50013 +pos,POS-C012579,CN(C1CCN(Cc2ccc(C#N)cc2)C1)S(=O)(=O)C1CC1,train,8,0,1,520102 +pos,POS-C012580,CN(C1CCN(c2cc(C(F)(F)F)ncn2)C1)S(C)(=O)=O,train,8,0,1,16227 +pos,POS-C012581,CN(C1CCN(c2ccc(C#N)cn2)C1)S(=O)(=O)C1CC1,train,8,0,1,72213 +pos,POS-C012582,CN(C1CCN(c2ccc(C#N)nc2)C1)S(=O)(=O)Cc1ccccc1,train,8,0,1,218907 +pos,POS-C012583,CN(C1CCN(c2ccccc2Cl)C1=O)S(=O)(=O)c1cccc2cnccc12,train,7,0,1,277160 +pos,POS-C012584,CN(C1CCN(c2ccn3nccc3n2)C1)S(=O)(=O)C1CC1,train,7,0,1,74129 +pos,POS-C012585,CN(C1CCN(c2cnc3ccccc3n2)C1)S(C)(=O)=O,train,8,0,1,72249 +pos,POS-C012586,CN(C1CCN(c2nc3ccc(F)cc3o2)C1)S(=O)(=O)C1CC1,train,5,0,1,98859 +pos,POS-C012587,CN(C1CCN(c2nc3ccc(F)cc3o2)CC1)S(C)(=O)=O,train,8,0,1,71291 +pos,POS-C012588,CN(C1CCN(c2nc3ccccc3c(=O)n2C)C1)S(=O)(=O)Cc1ccccc1,train,8,0,1,318536 +pos,POS-C012589,CN(C1CCN(c2nc3ccccc3o2)C1)S(=O)(=O)Cc1ccccc1,train,5,0,1,256499 +pos,POS-C012591,CN(C1CCN(c2ncc(Br)cn2)C1)S(C)(=O)=O,train,5,0,1,4828 +pos,POS-C012592,CN(C1CCN(c2nccc(C(F)(F)F)n2)C1)S(C)(=O)=O,train,8,0,1,16235 +pos,POS-C012593,CN(C1CCN(c2ncnc(C3CC3)c2F)CC1)S(C)(=O)=O,train,8,0,1,76605 +pos,POS-C012594,CN(C1CCN(c2ncnc3[nH]ccc23)C1)S(=O)(=O)C1CC1,train,8,0,1,74113 +pos,POS-C012595,CN(C1CCN(c2ncnc3[nH]ccc23)CC1)S(C)(=O)=O,train,8,0,1,50592 +pos,POS-C012596,CN(C1CCN(c2ncnc3ccc(F)cc23)C1)S(C)(=O)=O,train,8,0,1,68500 +pos,POS-C012597,CN(C1CCN(c2ncnc3ccccc23)C1)S(=O)(=O)C1CC1,train,5,0,1,143510 +pos,POS-C012599,CN(C1CCN(c2ncnc3ncn(C)c23)CC1)S(C)(=O)=O,train,13,0,2,51760 +pos,POS-C012601,CN(C1CN(c2ccc(-c3ccc(F)cc3)nn2)C1)S(=O)(=O)N1CCOCC1,train,8,0,1,224221 +pos,POS-C012602,CN(C1CN(c2ccc(C3CC3)nn2)C1)S(=O)(=O)Cc1cccc(C(F)(F)F)c1,train,8,0,1,255112 +pos,POS-C012604,CN(C1CN(c2ccc3nnc(C4CCC4)n3n2)C1)S(=O)(=O)c1cc(F)cc(F)c1,train,5,0,1,251677 +pos,POS-C012605,CN(C1CN(c2ccccn2)C1)S(=O)(=O)c1ccc(Cl)s1,train,8,0,1,41242 +pos,POS-C012607,CN(C1CN(c2ccccn2)C1)S(=O)(=O)c1cnn(C)c1,train,8,0,1,47520 +pos,POS-C012608,CN(CC#CCC(O)(c1ccccc1)C1CCCC1)Cc1ccccc1,train,8,0,1,369824 +pos,POS-C012610,CN(CC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)NO)cc1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F,train,8,0,1,553367 +pos,POS-C012611,CN(CC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)O)c(O)c1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F,train,5,0,1,402142 +pos,POS-C012612,CN(CC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)O)cc1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F,train,20,0,1,402098 +pos,POS-C012613,CN(CC(=O)N1CCC(Oc2ccncc2Cl)C1)S(C)(=O)=O,train,5,0,1,48343 +pos,POS-C012615,CN(CC(=O)N1CCCC(C(=O)O)C1)C(=O)Cc1ccccc1F,train,5,0,1,182646 +pos,POS-C012616,CN(CC(=O)N1CCCC(Oc2cccnn2)C1)S(C)(=O)=O,train,8,0,1,51726 +pos,POS-C012617,CN(CC(=O)N1CCCCC(c2ccccc2)C1)S(C)(=O)=O,train,8,0,1,464416 +pos,POS-C012618,CN(CC(=O)N1CCOCC1)c1nc(C2CC2)nc2c1CCC2,train,5,0,1,471020 +pos,POS-C012619,CN(CC(=O)N1CCSC(c2ccccc2)CC1)S(C)(=O)=O,train,8,0,1,460249 +pos,POS-C012620,CN(CC(=O)NC12CC3CC(CC(C3)C1)C2)CC1CCCC1O,train,8,0,1,536937 +pos,POS-C012622,CN(CC(=O)NC1CCCC1)S(=O)(=O)c1ccc2nc(-c3ccccc3)[nH]c2c1,train,8,0,1,318453 +pos,POS-C012623,CN(CC(=O)NC1CCN(Cc2ccccc2)CC1)c1nc2c(Cl)cccc2s1,train,8,0,1,545516 +pos,POS-C012624,CN(CC(=O)NCCC1=CCCCC1)c1nc2c(F)cccc2s1,train,8,0,1,224075 +pos,POS-C012625,CN(CC(=O)NCCSc1nncn1C)c1nc2c(F)cccc2s1,train,8,0,1,95975 +pos,POS-C012626,CN(CC(=O)NCc1ccc(OC(F)(F)F)cc1)c1nc2ccccc2s1,train,8,0,1,203600 +pos,POS-C012627,CN(CC(=O)NCc1ccncc1)c1nc2c(Cl)cccc2s1,train,8,0,1,122867 +pos,POS-C012628,CN(CC(=O)Nc1cccnc1)c1nc2c(F)cccc2s1,train,8,0,1,512432 +pos,POS-C012629,CN(CC(=O)Nc1cnn(CC2CCOCC2)c1)S(C)(=O)=O,train,8,0,1,53193 +pos,POS-C012631,CN(CC(=O)O)C(=O)C1(c2ccccc2)CCCC1,train,5,0,1,104581 +pos,POS-C012633,CN(CC(=O)O)C1CC1,train,8,0,1,500817 +pos,POS-C012634,CN(CC(=O)O)C1CCC1,train,8,0,1,501305 +pos,POS-C012635,CN(CC(=O)O)C1CCS(=O)(=O)C1,train,8,0,1,558166 +pos,POS-C012636,CN(CC(=O)O)S(=O)(=O)c1cccnc1,train,8,0,1,435170 +pos,POS-C012637,CN(CC(=O)O)c1ccc(Cl)cn1,train,8,0,1,438733 +pos,POS-C012638,CN(CC(=O)O)c1cnccn1,train,8,0,1,434344 +pos,POS-C012641,CN(CC(F)(F)F)C(=O)Cn1cnc(C2CCC2)cc1=O,train,16,0,1,45096 +pos,POS-C012642,CN(CC(F)(F)F)C(=O)N1CCCC(C(=O)NCC2CC2)C1,train,8,0,1,77727 +pos,POS-C012643,CN(CC(O)CN1C(=O)CC2(CCc3ccccc32)C1=O)C1CC1,train,8,0,1,264030 +pos,POS-C012644,CN(CC1(C)CCOCC1)C(=O)COc1ccc(F)c(F)c1,train,5,0,1,144956 +pos,POS-C012645,CN(CC1(C)COC1)C(=O)Nc1cccc2nc(C(F)F)sc12,train,6,0,1,95463 +pos,POS-C012647,CN(CC1(O)CCCC1)C(=O)NC1CC(c2ccc(F)c(Cl)c2)C1,train,8,0,1,230119 +pos,POS-C012648,CN(CC1(O)CCCC1)C(=O)NC1CCCCCC1,train,8,0,1,115150 +pos,POS-C012649,CN(CC1(O)CCCC1)C(=O)NC1CCOC2(CCCCC2)C1,train,8,0,1,238069 +pos,POS-C012651,CN(CC1(O)CCCC1)C(=O)c1ccc(Oc2cccc(Cl)c2Cl)nn1,train,5,0,1,212311 +pos,POS-C012652,CN(CC1(O)CCCC1)C(=O)c1csc(-c2ccc(Cl)cc2Cl)n1,train,5,0,1,169961 +pos,POS-C012653,CN(CC1(O)CCCC1)C(=O)c1nn(-c2ccccc2)c2c1CCC2,train,8,0,1,294760 +pos,POS-C012654,CN(CC1(O)CCCC1)c1cc(N2CCCC(CO)C2)ncn1,train,7,0,1,197208 +pos,POS-C012655,CN(CC12CC3CC(CC(C3)C1)C2)C(=O)CN1CCC(N)CC1,train,8,0,1,481155 +pos,POS-C012656,CN(CC12CC3CC(CC(C3)C1)C2)C(=O)c1cn[nH]c1C1CCOC1,train,8,0,1,300056 +pos,POS-C012657,CN(CC1CC1)C(=O)Cn1ccc(-c2ccccc2)nc1=O,train,8,0,1,175303 +pos,POS-C012658,CN(CC1CC1)C(=O)Nc1ccc(Cl)c2cn[nH]c12,train,8,0,1,42965 +pos,POS-C012659,CN(CC1CC1)C(=O)c1ccc2c(=O)[nH]c(=O)n(C)c2n1,train,5,0,1,67203 +pos,POS-C012660,CN(CC1CCCC1)C(=O)Cc1cc(C2CC2)no1,train,8,0,1,110111 +pos,POS-C012661,CN(CC1CCCC1)S(=O)(=O)c1cc(Cl)ccc1CS(C)(=O)=O,train,1,0,1,109935 +pos,POS-C012666,CN(CC1CCCO1)S(=O)(=O)c1ccc(C(=O)Nc2ccc3sccc3c2)cc1,train,5,0,1,313275 +pos,POS-C012667,CN(CC1CCN(C(=O)NCC2CCCO2)CC1)c1cc(C(F)(F)F)ccn1,train,8,0,1,269953 +pos,POS-C012668,CN(CC1CCN(C(=O)Nc2ccccc2)CC1)C(=O)CCN1CCCC1=O,train,8,0,1,543989 +pos,POS-C012669,CN(CC1CCN(C(=O)OC(C)(C)C)CC1)c1cc(=O)n(C)c(=O)n1C,train,5,0,1,237894 +pos,POS-C012671,CN(CC1CCN(C(=O)c2cccc(-n3cccn3)c2)CC1)c1cc(C(F)(F)F)ccn1,train,8,0,1,353274 +pos,POS-C012672,CN(CC1CCN(C(=O)c2cn(C)nc2C(F)F)CC1)c1cc(C(F)(F)F)ccn1,train,8,0,1,258302 +pos,POS-C012673,CN(CC1CCN(c2ccncc2)CC1)C(=O)c1cccc(Oc2nccs2)c1,train,6,0,1,338071 +pos,POS-C012674,CN(CC1CCNCC1)c1ncnc2c1cnn2C,train,13,0,2,452780 +pos,POS-C012676,CN(CC1CCOCC1)S(=O)(=O)c1ccc(OCC(=O)O)cc1,train,4,0,1,109824 +pos,POS-C012677,CN(CC1CN(c2cc(=O)n3ccccc3n2)C1)S(=O)(=O)C1CC1,train,8,0,1,144058 +pos,POS-C012678,CN(CC1CN(c2ccc(Cl)cn2)C1)S(=O)(=O)C1CC1,train,8,0,1,48313 +pos,POS-C012682,CN(CC1CN(c2nc(C3CC3)ns2)C1)S(C)(=O)=O,train,8,0,1,18520 +pos,POS-C012683,CN(CC1CN(c2nc3ccc(F)cc3o2)C1)C(=O)C1CC1,train,8,0,1,134220 +pos,POS-C012684,CN(CC1CN(c2nc3ccccc3s2)C1)S(=O)(=O)C1CC1,train,8,0,1,514214 +pos,POS-C012685,CN(CC1CN(c2ncc(Br)cn2)C1)C(=O)C1CC1,train,8,0,1,46377 +pos,POS-C012686,CN(CC1CN(c2ncc(Br)cn2)C1)S(C)(=O)=O,train,5,0,1,4823 +pos,POS-C012688,CN(CC1CN(c2ncnc3[nH]ccc23)C1)S(=O)(=O)C1CC1,train,8,0,1,74051 +pos,POS-C012689,CN(CC1CN(c2ncnc3c2CCCC3)C1)S(C)(=O)=O,train,7,0,1,78158 +pos,POS-C012691,CN(CC1CN(c2ncnc3cc(F)ccc23)C1)S(C)(=O)=O,train,8,0,1,68484 +pos,POS-C012692,CN(CC1CN(c2ncnc3ccccc23)C1)S(=O)(=O)C1CC1,train,8,0,1,143440 +pos,POS-C012693,CN(CC1CN(c2ncnc3ccsc23)C1)S(=O)(=O)C1CC1,train,8,0,1,72289 +pos,POS-C012694,CN(CC1CN(c2ncnc3ncn(C)c23)C1)S(=O)(=O)C1CC1,train,8,0,1,76196 +pos,POS-C012695,CN(CC1CN(c2ncnc3sccc23)C1)C(=O)C1CC1,train,13,0,2,101164 +pos,POS-C012696,CN(CC1CN(c2ncncc2F)C1)S(=O)(=O)C1CC1,train,8,0,1,30243 +pos,POS-C012697,CN(CC1COCCO1)C(=O)C1(c2cccs2)CCCC1,train,8,0,1,464272 +pos,POS-C012699,CN(CC1COc2ccccc2O1)C(C(=O)O)c1ccsc1,train,5,0,1,132774 +pos,POS-C012700,CN(CC1COc2ccccc2O1)c1ncnc2ccc(F)cc12,train,7,0,1,472115 +pos,POS-C012701,CN(CC1Cc2ccccc2CO1)C(=O)CN(C)S(C)(=O)=O,train,13,0,1,110669 +pos,POS-C012702,CN(CC1Cc2ccccc2CO1)C(=O)c1ccc(C#N)cc1,train,5,0,1,246102 +pos,POS-C012705,CN(CCC#N)C(=O)CCn1cnc2c(cnn2C(C)(C)C)c1=O,train,13,0,1,149760 +pos,POS-C012706,CN(CCC(=O)O)C(=O)c1cc(O)ccc1Cl,train,5,0,1,447882 +pos,POS-C012708,CN(CCC1CCCCC1)C(=O)c1cc(-c2cccnc2)on1,train,8,0,1,227335 +pos,POS-C012709,CN(CCC1CCCCN1C)C(=O)C1CCC(C(F)(F)F)NC1=O,train,9,0,1,521353 +pos,POS-C012710,CN(CCC=C1c2ccccc2COc2ccccc21)C1CCNC1=O,train,5,0,1,337429 +pos,POS-C012711,CN(CCCC(=O)O)C(=O)COc1ccc(F)cc1Cl,train,5,0,1,42870 +pos,POS-C012712,CN(CCCC(=O)O)C(=O)c1ncnc2[nH]ccc12,train,8,0,1,27057 +pos,POS-C012716,CN(CCCNC(=O)c1ccc2nc3c(c(Cl)c2c1)CCCC3)Cc1ccccc1,train,8,0,1,550479 +pos,POS-C012717,CN(CCCNC(=O)c1cccn1-c1cccnc1)c1ccccc1,train,8,0,1,539456 +pos,POS-C012718,CN(CCCNc1cccc2c1NC(=O)CO2)c1ccccc1,train,8,0,1,530428 +pos,POS-C012719,CN(CCCO)C1CCN(C(=O)C2(O)Cc3ccccc3C2)CC1,train,8,0,1,271202 +pos,POS-C012720,CN(CCCO)C1CCN(C(=O)Nc2ccc(C3CC3)nn2)CC1,train,5,0,1,471704 +pos,POS-C012722,CN(CCN)S(=O)(=O)c1ccc2c(c1)OCCO2,train,5,0,1,17459 +pos,POS-C012723,CN(CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)C(=O)c1ccc(CN2CCC(C(N)=O)CC2)cc1,train,13,0,1,415179 +pos,POS-C012725,CN(CCN1CCCC1=O)C(=O)c1cccc2ncnn12,train,5,0,1,69774 +pos,POS-C012727,CN(CCNC(=O)NCC(O)c1cccc(F)c1)C1CCCC1,train,8,0,1,195412 +pos,POS-C012728,CN(CCNC(=O)c1cc(=O)[nH]c2ccccc12)c1ccccc1,train,5,0,1,249070 +pos,POS-C012729,CN(CCNC(=O)c1nnc(-c2ccc(S(=O)(=O)N(C)C)cc2)o1)C1CCCCC1,train,8,0,1,300546 +pos,POS-C012732,CN(CCNc1ccnc2cc(Cl)ccc12)CCNc1ccnc2cc(Cl)ccc12,train,4,0,1,351819 +pos,POS-C012733,CN(CCO)CC(O)Cn1cnc2c1c(=O)n(C)c(=O)n2C,train,16,0,1,52376 +pos,POS-C012736,CN(CCO)S(=O)(=O)c1ccccc1CNC1CCC12CCC2,train,5,0,1,471438 +pos,POS-C012737,CN(CCO)c1nc(-c2ccccc2)c2cc(Br)ccc2n1,train,8,0,1,522454 +pos,POS-C012738,CN(CCOC(=O)c1ccc(Cl)cc1Cl)Cc1ccccc1,train,5,0,1,166051 +pos,POS-C012741,CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1,train,32,0,1,529618 +pos,POS-C012742,CN(CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1)c1ccccn1,train,5,0,1,405679 +pos,POS-C012743,CN(CCOc1ccc(NS(C)(=O)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1,train,13,0,1,270381 +pos,POS-C012744,CN(CCOc1ccccc1F)C(=O)[C@@H]1C[C@@H](O)CN1C(=O)OCc1ccccc1,train,7,0,1,339126 +pos,POS-C012747,CN(CCc1ccc(Nc2ncc(-c3cccnc3)s2)cc1)Cc1ccccc1,train,5,0,1,365878 +pos,POS-C012748,CN(CCc1ccncc1)c1ccc2nnc(C(F)(F)F)n2n1,train,16,0,2,59314 +pos,POS-C012749,CN(CCc1ccncc1)c1nc2c(F)cc(F)cc2s1,train,5,0,1,85475 +pos,POS-C012750,CN(CCc1nc2ccccc2n1CC(=O)Nc1ccc2c(c1)CCC2)C(=O)c1ccccc1,train,8,0,1,398436 +pos,POS-C012752,CN(CCn1cccn1)C(C(=O)O)c1ccccc1,train,8,0,1,68676 +pos,POS-C012753,CN(C[C@@H]1COCCO1)S(=O)(=O)Nc1ccc2ccc3ncc(-c4cnn(C)c4)cc3c(=O)c2c1,train,8,0,1,366778 +pos,POS-C012754,CN(C[C@H](O)CO)C(=O)c1ccc(C(F)F)c(F)c1,train,5,0,1,505682 +pos,POS-C012756,CN(Cc1cc(-c2ccccc2)n[nH]1)C(=O)C1(O)CCCC1,train,8,0,1,183034 +pos,POS-C012757,CN(Cc1cc(=O)[nH]c2ccccc12)C(=O)c1ccc(-c2ccc(F)cc2)o1,train,5,0,1,328667 +pos,POS-C012758,CN(Cc1cc(Br)cc(Br)c1N)C1CCCCC1,train,13,0,1,455069 +pos,POS-C012759,CN(Cc1cc(Cl)cn1C)C(=O)c1ccc2[nH]c(=O)n(C)c2c1,train,5,0,1,129849 +pos,POS-C012760,CN(Cc1cc2ccccc2[nH]1)C(=O)C1CC(=O)N(c2c(F)cccc2F)C1,train,5,0,1,306545 +pos,POS-C012761,CN(Cc1cc2ccccc2[nH]1)C(=O)c1cnccc1Oc1ccccc1,train,5,0,1,330449 +pos,POS-C012762,CN(Cc1ccc(C(=O)NC2CC2)cc1)C(=O)c1cccc(N2CCNC2=O)c1,train,8,0,1,338163 +pos,POS-C012763,CN(Cc1ccc(C(=O)O)cc1)C(=O)CN1CCCCC1=O,train,5,0,1,142812 +pos,POS-C012764,CN(Cc1ccc(C(C)(C)C)cc1)Cc1cccc2ccccc12,train,16,0,1,547409 +pos,POS-C012766,CN(Cc1ccc(Cl)cc1)C(=O)CCc1nc(-c2ncn[nH]2)no1,train,7,0,1,89610 +pos,POS-C012767,CN(Cc1ccc(F)cc1)C(=O)C1(C(=O)O)CC1,train,5,0,1,41807 +pos,POS-C012770,CN(Cc1ccc(OC(F)(F)F)cc1)C(=O)[C@H]1C[C@H]2OCC[C@H]2N1,train,8,0,1,137282 +pos,POS-C012771,CN(Cc1ccc2c(c1)OCCO2)Cc1csc(C2CC2)n1,train,8,0,1,524458 +pos,POS-C012773,CN(Cc1cccc(=O)[nH]1)C(=O)Nc1cccc(C2CC2)n1,train,5,0,1,462654 +pos,POS-C012775,CN(Cc1cccc(O)c1)C(=O)C1CC1c1ccccc1OC(F)(F)F,train,8,0,1,245415 +pos,POS-C012776,CN(Cc1cccc(O)c1)C(=O)C1CCc2cnn(C)c2C1,train,5,0,1,182993 +pos,POS-C012777,CN(Cc1cccc(O)c1)C(=O)CCc1c[nH]c2ccccc12,train,8,0,1,252157 +pos,POS-C012778,CN(Cc1cccc2ccccc12)C(=O)c1ccc2c(c1)CC(C)(C)O2,train,8,0,1,352973 +pos,POS-C012781,CN(Cc1ccccc1)C(=O)CCC(=O)N(C)Cc1ccccc1,train,8,0,1,292481 +pos,POS-C012782,CN(Cc1ccccc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O,train,8,0,1,224715 +pos,POS-C012783,CN(Cc1ccccc1)C(=O)CNC(=O)C1CC12CCNCC2,train,8,0,1,232890 +pos,POS-C012784,CN(Cc1ccccc1)C(=O)CSc1ccc(Cl)cc1,train,5,0,1,126032 +pos,POS-C012785,CN(Cc1ccccc1)C(=O)[C@@H](NC(=S)N[C@@H]1CCCC[C@H]1N)C(C)(C)C,train,5,0,1,327192 +pos,POS-C012786,CN(Cc1ccccc1)C(=O)c1cc2c(=O)oc3ccccc3c2n1C,train,5,0,1,305465 +pos,POS-C012788,CN(Cc1ccccc1)C(=O)c1ccc(OCc2ccccc2)cc1,train,8,0,1,333111 +pos,POS-C012790,CN(Cc1ccccc1)Cc1cc(=O)nc(-c2ccccc2)[nH]1,train,7,0,1,479183 +pos,POS-C012791,CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)C2CCCCC2C(=O)O)cc1,train,5,0,1,341024 +pos,POS-C012792,CN(Cc1ccccc1)S(=O)(=O)c1cccc2cccnc12,train,5,0,1,164700 +pos,POS-C012793,CN(Cc1ccccc1)c1ccc2cc(C(=O)O)c(=O)oc2c1,train,5,0,1,527615 +pos,POS-C012794,CN(Cc1ccccc1)c1nc2c(S(C)(=O)=O)cccc2s1,train,8,0,1,127076 +pos,POS-C012795,CN(Cc1ccccc1Br)C(=O)Cc1n[nH]c(=O)c2ccccc12,train,5,0,1,202800 +pos,POS-C012796,CN(Cc1ccccc1C(F)(F)F)C(=O)Cn1cc(C(=O)O)cn1,train,5,0,1,456510 +pos,POS-C012797,CN(Cc1ccccc1C(F)(F)F)C(=O)c1cnc(C2CCCO2)s1,train,8,0,1,166577 +pos,POS-C012799,CN(Cc1ccccn1)C(=O)CCc1nc2ccccc2c(=O)[nH]1,train,8,0,1,472872 +pos,POS-C012800,CN(Cc1cccnc1)S(=O)(=O)c1ccc2c(c1)CCCC(=O)N2,train,5,0,1,175937 +pos,POS-C012801,CN(Cc1cccnc1Oc1ccccc1)C(=O)Cc1cccs1,train,8,0,1,246209 +pos,POS-C012802,CN(Cc1cccnc1Oc1ccccc1)C(=O)NCc1ccco1,train,8,0,1,533624 +pos,POS-C012803,CN(Cc1ccco1)C(=O)Cc1cccn1-c1ccc(F)cc1,train,5,0,1,472357 +pos,POS-C012804,CN(Cc1ccco1)C(=O)c1cccc(S(=O)(=O)Nc2ccccc2F)c1,train,5,0,1,243520 +pos,POS-C012805,CN(Cc1ccn[nH]1)C(=O)CCC(=O)NC1CCCC1,train,5,0,1,78051 +pos,POS-C012806,CN(Cc1ccncc1)C(=O)c1cn[nH]c1-c1ccc2c(c1)OCO2,train,8,0,1,204789 +pos,POS-C012807,CN(Cc1ccncc1)C(=O)c1csc(-c2ncn[nH]2)n1,train,5,0,1,38995 +pos,POS-C012808,CN(Cc1ccsc1C(=O)O)C1CCN(c2ccccc2)C1=O,train,8,0,1,467969 +pos,POS-C012809,CN(Cc1cnc(-c2ccccc2)o1)C1CCS(=O)(=O)C1,train,5,0,1,99220 +pos,POS-C012813,CN(Cc1nc(-c2ccc(N3CCSCC3)nc2)no1)C1CCCCC1,train,8,0,1,270719 +pos,POS-C012814,CN(Cc1nc(=O)c2ccccc2[nH]1)C(=O)c1cnccn1,train,8,0,1,86196 +pos,POS-C012815,CN(Cc1nc(C(=O)O)co1)C1CCCN(c2ccccc2)C1,train,5,0,1,183300 +pos,POS-C012816,CN(Cc1nc2c(s1)CCCC2)C(=O)c1ccc[nH]c1=O,train,8,0,1,96302 +pos,POS-C012817,CN(Cc1nccn1C)C(=O)C12CC3CC(CC(C3)C1)C2,train,8,0,1,194166 +pos,POS-C012818,CN(Cc1ncn[nH]1)C(=O)C1CCC(F)(F)CC1,train,5,0,1,17197 +pos,POS-C012819,CN(Cc1ncn[nH]1)C(=O)c1ccccc1C(C)(C)C,train,8,0,1,514429 +pos,POS-C012820,CN(Cc1ncnn1CC(F)F)S(=O)(=O)c1ccc(C(=O)O)cc1,train,5,0,1,507365 +pos,POS-C012821,CN(Cc1nnc(-c2ccccc2O)o1)C1CCC(C(F)(F)F)CC1,train,8,0,1,524360 +pos,POS-C012822,CN(Cc1nnc2n1CC(C(F)(F)F)CC2)C(=O)[C@H]1CC1(C)C,train,5,0,1,107884 +pos,POS-C012823,CN(Cc1nnc2n1CCC2)C(=O)NC1CCCCCCC1,train,8,0,1,154637 +pos,POS-C012824,CN(Cc1nnc2n1CCN(C)C2=O)C(=O)CC1CCC(C)(C)CC1,train,6,0,1,237486 +pos,POS-C012825,CN(Cc1nnc2n1CCNC2=O)c1ccnc(C(C)(C)C)n1,train,5,0,1,109279 +pos,POS-C012826,CN(Cc1noc(C(C)(C)C)n1)S(=O)(=O)c1ccc(F)cc1,train,5,0,1,71281 +pos,POS-C012827,CN([C@@H](Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1)C(=O)N1CCN(c2ccccc2)CC1)S(=O)(=O)c1cccc2cnccc12,train,5,0,1,417676 +pos,POS-C012830,CN(c1cc(C#N)ccn1)C1CCN(C(=O)OC(C)(C)C)CC1,train,5,0,1,471035 +pos,POS-C012832,CN(c1ccc(C(=O)N2CCCCCC2)cc1)S(C)(=O)=O,train,5,0,1,110466 +pos,POS-C012833,CN(c1ccc(C(=O)NC2CC3CCC2C3)cc1)S(C)(=O)=O,train,5,0,1,148526 +pos,POS-C012835,CN(c1ccc(C(=O)O)cc1)S(=O)(=O)c1c2c(nn1C)CCCC2,train,5,0,1,139296 +pos,POS-C012838,CN(c1ccc(F)cc1)S(=O)(=O)c1ccsc1-c1nc(-c2cccc(F)c2)no1,train,3,0,1,238901 +pos,POS-C012839,CN(c1ccc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1)c1ccnc(Nc2cccc(S(N)(=O)=O)c2)n1,train,14,0,1,374356 +pos,POS-C012840,CN(c1cccc(CCC(=O)O)c1)S(=O)(=O)c1cnn(C2CCOCC2)c1,train,5,0,1,228756 +pos,POS-C012842,CN(c1cccc(CNc2nc(Nc3ccc(O)cc3)ncc2C(F)(F)F)c1)S(C)(=O)=O,train,14,0,1,538271 +pos,POS-C012843,CN(c1ccccc1)C1CCN(C(=O)C2CCNC(=O)C2)CC1,train,8,0,1,232930 +pos,POS-C012845,CN(c1ccccc1)S(=O)(=O)CC12CCC(CC1=O)C2(C)C,train,5,0,1,191846 +pos,POS-C012846,CN(c1ccccc1)S(=O)(=O)c1ccc2c(c1)oc(=O)n2C,train,5,0,1,88102 +pos,POS-C012849,CN(c1ccccc1C(=O)O)S(=O)(=O)c1cccc2ccccc12,train,5,0,1,202727 +pos,POS-C012850,CN(c1ccccn1)C1CCN(C(=O)N2CCOCC2)CC1,train,8,0,1,152868 +pos,POS-C012851,CN(c1ccccn1)C1CCN(c2ccc(C(F)(F)F)cn2)CC1,train,8,0,1,174451 +pos,POS-C012852,CN(c1ccccn1)C1CCN(c2ncc(Cl)cn2)CC1,train,5,0,1,98478 +pos,POS-C012853,CN(c1ccn(C)n1)S(=O)(=O)c1ccc2c(c1)CC(C)(C)O2,train,8,0,1,459171 +pos,POS-C012855,CN(c1ccnc(C2CC2)n1)C1CN(c2nccnc2C#N)C1,train,8,0,1,132253 +pos,POS-C012858,CN(c1ccsc1C(=O)Nc1ccc2c(c1)CCC2)S(=O)(=O)c1ccccc1,train,8,0,1,486199 +pos,POS-C012862,CN(c1nc2c(F)cc(F)cc2s1)C1CN(c2cnccn2)C1,train,8,0,1,85579 +pos,POS-C012864,CN(c1nc2ccc(Cl)cc2o1)C1CN(c2ccccn2)C1,train,8,0,1,122722 +pos,POS-C012865,CN(c1nc2ccccc2o1)C1CN(c2cc3c(nn2)CCC3)C1,train,8,0,1,214776 +pos,POS-C012866,CN(c1nc2ccccc2s1)C1CN(c2nccnc2C#N)C1,train,8,0,1,121811 +pos,POS-C012867,CN(c1ncc(C#N)cc1Cl)C1CN(c2cnccn2)C1,train,8,0,1,59131 +pos,POS-C012868,CN(c1ncc(Cl)cn1)C1CCN(C(=O)C2CC=CCC2)CC1,train,7,0,1,189440 +pos,POS-C012869,CN(c1ncc(Cl)cn1)C1CCN(C(=O)C2CCN(S(C)(=O)=O)CC2)CC1,train,5,0,1,471386 +pos,POS-C012872,CN(c1ncc(Cl)cn1)C1CCN(C(=O)N2CCOCC2)CC1,train,5,0,1,109917 +pos,POS-C012873,CN(c1ncc(Cl)cn1)C1CCN(C(=O)OC(C)(C)C)CC1,train,5,0,1,112022 +pos,POS-C012874,CN(c1ncc(Cl)cn1)C1CCN(C(=O)c2ccc(C(F)(F)F)nc2)CC1,train,5,0,1,522893 +pos,POS-C012875,CN(c1ncc(Cl)cn1)C1CCN(C(=O)c2ccno2)CC1,train,5,0,1,454317 +pos,POS-C012876,CN(c1ncc(Cl)cn1)C1CCN(CC(F)(F)F)CC1,train,5,0,1,28848 +pos,POS-C012877,CN(c1ncc(Cl)cn1)C1CCN(CC2CCCO2)CC1,train,7,0,1,112014 +pos,POS-C012878,CN(c1ncc(Cl)cn1)C1CCN(Cc2ccccn2)CC1,train,8,0,1,141429 +pos,POS-C012879,CN(c1ncc(Cl)cn1)C1CCN(Cc2ncnn2C)CC1,train,8,0,1,510964 +pos,POS-C012881,CN(c1ncc(Cl)cn1)C1CCN(S(=O)(=O)C2CC2)CC1,train,5,0,1,452439 +pos,POS-C012883,CN(c1ncc(Cl)cn1)C1CCN(c2ccnc(C#N)c2)CC1,train,8,0,1,129923 +pos,POS-C012884,CN(c1ncc(Cl)cn1)C1CCN(c2nc3ccccc3o2)CC1,train,8,0,1,170379 +pos,POS-C012886,CN(c1ncc(Cl)cn1)C1CCN(c2ncnc3c2ncn3C)CC1,train,5,0,1,462903 +pos,POS-C012887,CN(c1nccc(=O)[nH]1)C1CCN(c2nc3ccccc3n2Cc2ccc(F)cc2)CC1,train,13,0,1,366407 +pos,POS-C012888,CN(c1nccc(C(F)(F)F)n1)C1CN(c2nccnc2C#N)C1,train,8,0,1,57781 +pos,POS-C012889,CN(c1ncccc1C(F)(F)F)C1CCCN(C(=O)CC2CC2)C1,train,8,0,1,186105 +pos,POS-C012890,CN(c1ncccc1C(F)(F)F)C1CCCN(C(=O)Nc2c(F)cccc2F)C1,train,8,0,1,478836 +pos,POS-C012891,CN(c1ncccc1C(F)(F)F)C1CCCN(C(=O)c2cc(-c3ccco3)[nH]n2)C1,train,8,0,1,281820 +pos,POS-C012894,CN(c1ncccc1C(F)(F)F)C1CCCN(Cc2ccncc2)C1,train,8,0,1,220386 +pos,POS-C012896,CN(c1ncnc2c1ncn2C)C1CN(c2nccnc2C#N)C1,train,5,0,1,91462 +pos,POS-C012899,CN(c1ncnc2sc3c(c12)CCCC3)C1CCCCC1,train,8,0,1,190825 +pos,POS-C012902,CN/C(=C\[N+](=O)[O-])NCCSCc1csc(CN(C)C)n1,train,13,0,1,33139 +pos,POS-C012903,CN1C(=O)C(C)(C)COc2cc(NC(=O)COc3ccc(Cl)cc3Cl)ccc21,train,8,0,1,281242 +pos,POS-C012904,CN1C(=O)C(C)(C)COc2cc(NC(=O)c3cccc(F)c3)ccc21,train,5,0,1,248803 +pos,POS-C012905,CN1C(=O)C(C)(C)COc2ccc(NC(=O)Cc3cccs3)cc21,train,8,0,1,217833 +pos,POS-C012906,CN1C(=O)C(C)(C)Oc2c(-c3cn(C)c(=O)c4[nH]ccc34)cc(S(C)(=O)=O)cc21,train,5,0,1,285096 +pos,POS-C012909,CN1C(=O)C(F)=C[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](C(=O)NCc5nc6ncccc6[nH]5)CC[C@H]4[C@@H]3CC[C@@H]12,train,8,0,1,395276 +pos,POS-C012911,CN1C(=O)C(c2c(-c3ccccc3)[nH]c3c2c(=O)n(C)c(=O)n3C)c2ccccc21,train,5,0,1,349372 +pos,POS-C012912,CN1C(=O)C2(CCCNC2)N=C1NC(=O)OC(C)(C)C,train,5,0,1,53072 +pos,POS-C012913,CN1C(=O)C2(CCN(C(=O)c3cccc(Br)c3)C2)c2ccccc21,train,8,0,1,242380 +pos,POS-C012914,CN1C(=O)C2CCCCN2c2ccc(C(=O)NCCc3ccc(Cl)cc3)cc21,train,8,0,1,337099 +pos,POS-C012916,CN1C(=O)C2CN(c3ncc(Br)cn3)CC2C1=O,train,8,0,1,11117 +pos,POS-C012917,CN1C(=O)CC(C(=O)N2CCN(c3nccn3C)CC2)C1c1cccnc1,train,8,0,1,266009 +pos,POS-C012918,CN1C(=O)CC(C(=O)Nc2cccc(C(N)=O)c2)C1c1ccnn1C,train,8,0,1,468680 +pos,POS-C012920,CN1C(=O)CC(C(=O)O)C1c1ccc(Cl)c(F)c1,train,8,0,1,22276 +pos,POS-C012922,CN1C(=O)CC(C(=O)O)C1c1cccc(Cl)c1,train,8,0,1,449300 +pos,POS-C012924,CN1C(=O)CC(C(=O)O)C1c1ccnn1C,train,8,0,1,3321 +pos,POS-C012925,CN1C(=O)CC(C(=O)O)C1c1cnn(C)c1,train,8,0,1,3313 +pos,POS-C012927,CN1C(=O)CC(C)(C(=O)O)c2ccccc21,train,8,0,1,25833 +pos,POS-C012928,CN1C(=O)CC(c2ccc(Cl)cc2)C2=C1CC(C)(C)CC2=O,train,8,0,1,216316 +pos,POS-C012929,CN1C(=O)CCC(C(=O)O)C1c1cccc(Cl)c1,train,8,0,1,41386 +pos,POS-C012930,CN1C(=O)CCC(C(=O)O)C1c1ccccc1,train,8,0,1,44465 +pos,POS-C012931,CN1C(=O)CCC(C(=O)O)C1c1cnn(C)c1,train,8,0,1,16428 +pos,POS-C012932,CN1C(=O)CCC(N2Cc3c(N)cccc3C2=O)C1=O,train,5,0,1,454191 +pos,POS-C012933,CN1C(=O)CCC(N2Cc3ccc(O)cc3C2=O)C1=O,train,5,0,1,61722 +pos,POS-C012935,CN1C(=O)CC[C@H](C(=O)O)[C@H]1c1ccnn1C,train,8,0,1,16415 +pos,POS-C012937,CN1C(=O)CCc2cc(-c3csc(N)n3)ccc21,train,8,0,1,40606 +pos,POS-C012938,CN1C(=O)CCc2cc(C(=O)NCC3(c4ccc(Cl)cc4)CCOCC3)ccc21,train,5,0,1,354360 +pos,POS-C012940,CN1C(=O)CCc2cc(NC(=O)COc3ccc(F)cc3)ccc21,train,5,0,1,206383 +pos,POS-C012941,CN1C(=O)CCc2cc(NC(=O)Cc3c(F)cccc3Cl)ccc21,train,6,0,1,202949 +pos,POS-C012943,CN1C(=O)CCc2cc(NC(=O)NCc3ccc(Cl)cc3)ccc21,train,5,0,1,208937 +pos,POS-C012944,CN1C(=O)CCc2cc(NC(=O)c3ccc(C(F)(F)F)cc3)ccc21,train,5,0,1,201659 +pos,POS-C012945,CN1C(=O)CCc2cc(NC(=O)c3cccc4ccccc34)ccc21,train,8,0,1,305365 +pos,POS-C012946,CN1C(=O)CCc2ccc(C(=O)O)cc21,train,8,0,1,12202 +pos,POS-C012950,CN1C(=O)COc2c(C(=O)NC3CN4CCC3CC4)cc(Cl)cc21,train,12,0,1,178603 +pos,POS-C012952,CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O,train,26,0,1,470690 +pos,POS-C012954,CN1C(=O)C[C@H](C(=O)NCc2cccnc2N2CCOCC2)[C@H]1c1nccn1C,train,8,0,1,297171 +pos,POS-C012956,CN1C(=O)Cc2cc(NC(=O)c3cccc(Br)c3)ccc21,train,3,0,1,118277 +pos,POS-C012959,CN1C(=O)Cc2cc(S(=O)(=O)N3CCCC3C(=O)O)ccc21,train,5,0,1,66869 +pos,POS-C012960,CN1C(=O)N(C)C2(CCN(C(=O)c3c(F)cccc3F)CC2)C1=O,train,5,0,1,130062 +pos,POS-C012961,CN1C(=O)N(CC(=O)O)C(=O)C12CCCCC2,train,5,0,1,17454 +pos,POS-C012962,CN1C(=O)N(c2ccnn2Cc2ccccn2)C(=O)C12CCCCC2,train,8,0,1,474848 +pos,POS-C012963,CN1C(=O)NC(c2ccc(F)cc2)C2=C1CN(Cc1ccco1)C2=O,train,10,0,1,472224 +pos,POS-C012964,CN1C(=O)NC(c2ccc(O)cc2)C2=C1CN(CCN1CCCCC1)C2=O,train,8,0,1,296972 +pos,POS-C012965,CN1C(=O)NC(c2cccc(C(F)(F)F)c2)C2=C1CCCC2=O,train,13,0,2,123064 +pos,POS-C012968,CN1C(=O)NC2(CCN(C(=O)c3ccc4c(c3)ncn4C)C2)C1=O,train,5,0,1,131941 +pos,POS-C012970,CN1C(=O)NC2(CCN(CC(=O)N3CCc4ccccc43)CC2)C1=O,train,4,0,1,225938 +pos,POS-C012971,CN1C(=O)NC2(CCN(CC(=O)Nc3ccccc3C(F)(F)F)CC2)C1=O,train,7,0,1,174577 +pos,POS-C012972,CN1C(=O)NC2CC1(C)Oc1ccc(Cl)cc12,train,5,0,1,25009 +pos,POS-C012976,CN1C(=O)[C@@H](NC(=O)c2cc(Cc3ccccc3)on2)COc2ccccc21,train,8,0,1,307308 +pos,POS-C012978,CN1C(=O)[C@@H](NC(=O)c2n[nH]c(Cc3ccccc3)n2)COc2ccccc21,train,8,0,1,280615 +pos,POS-C012979,CN1C(=O)[C@@H](O)[C@H](c2ccccc2)[C@@H]1[C@@H](O)c1ccccc1,train,5,0,1,215474 +pos,POS-C012982,CN1C(=O)[C@]2(Cc3cn([C@@]45C[C@@]67SS[C@@](CO)(C(=O)N6[C@H]4Nc4ccccc45)N(C)C7=O)c4ccccc34)SS[C@@]1(CO)C(=O)N2C,train,5,0,1,408622 +pos,POS-C012984,CN1C(=O)c2c(nn(Cc3ccc(-c4cccc(F)n4)cc3)c2Nc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12,train,6,0,1,401887 +pos,POS-C012985,CN1C(=O)c2cc(C(=O)N3CCN(c4ncccn4)CC3)nn2CC1(C)C(=O)NC1CCCCCC1,train,6,0,1,381867 +pos,POS-C012986,CN1C(=O)c2cc(NC(=O)c3ccco3)ccc2Oc2ccccc21,train,8,0,1,239509 +pos,POS-C012987,CN1C(=O)c2cc(S(=O)(=O)NC3CCCCCC3)ccc2Oc2cccnc21,train,8,0,1,290010 +pos,POS-C012988,CN1C(=O)c2cc(S(=O)(=O)Nc3ccc4c(c3)OCCO4)ccc2Oc2cccnc21,train,8,0,1,304387 +pos,POS-C012989,CN1C(=O)c2ccc(C(=O)N3CCC(N(C)c4ccccc4)CC3)cc2C1=O,train,8,0,1,336102 +pos,POS-C012991,CN1C(=O)c2cccc3c(S(=O)(=O)N(C)c4ccccc4C(=O)O)ccc1c23,train,5,0,1,275602 +pos,POS-C012992,CN1C(=O)c2cccc3c(S(=O)(=O)N4CCCCCC4)ccc1c23,train,5,0,1,217723 +pos,POS-C012993,CN1C(=O)c2cccc3c(S(=O)(=O)NC(Cc4c[nH]c5ccccc45)C(=O)O)ccc1c23,train,5,0,1,348679 +pos,POS-C012994,CN1C(=O)c2cccc3c(S(=O)(=O)Nc4cc(-c5ccccc5)[nH]n4)ccc1c23,train,5,0,1,303800 +pos,POS-C012995,CN1C(=O)c2cccc3c(S(=O)(=O)Nc4ccc(Oc5ccncc5)cc4)ccc1c23,train,8,0,1,491534 +pos,POS-C012998,CN1C(=O)c2ccccc2-n2c(nc3ccccc3c2=O)[C@@]12O[C@H]2c1ccccc1,train,8,0,1,361666 +pos,POS-C012999,CN1C(=O)c2ccccc2C(C(=O)NCCc2c[nH]c3ccccc23)C1c1ccc2c(c1)OCO2,train,5,0,1,497375 +pos,POS-C013000,CN1C(=O)c2ccccc2C(C(=O)NCCc2c[nH]c3ccccc23)C1c1ccccc1,train,5,0,1,391401 +pos,POS-C013001,CN1C(=O)c2ccccc2N(C)c2nc(Nc3cnn(C4CCNCC4)c3)ncc21,train,21,0,1,318953 +pos,POS-C013002,CN1C(=O)c2ccccc2N(C2CCCC2)c2nc(Cl)ncc21,train,10,0,1,467443 +pos,POS-C013003,CN1C(=O)c2ccccc2NC(=O)C1Cc1ccccc1,train,8,0,1,164472 +pos,POS-C013005,CN1C(=O)c2ccccc2Oc2ccc(C(=O)N3CCOCC3)cc21,train,5,0,1,246602 +pos,POS-C013007,CN1C(=O)c2sccc2N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21,train,5,0,1,522875 +pos,POS-C013008,CN1C(=S)CN=C(c2ccccc2Cl)c2cc(Cl)ccc21,train,8,0,1,116868 +pos,POS-C013009,CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O,train,16,0,1,512535 +pos,POS-C013012,CN1C(CC(=O)c2ccccc2)CC(O)C1CC(=O)c1ccccc1,train,8,0,1,316570 +pos,POS-C013013,CN1C(N)=N[C@](C)(c2cc(NC(=O)c3ccc(F)cn3)ccc2F)CS1(=O)=O,train,8,0,1,166473 +pos,POS-C013014,CN1C/C=C/CCOc2cccc(c2)-c2ccnc(n2)Nc2cccc(c2)C1,train,8,0,1,353652 +pos,POS-C013015,CN1C2=C3N=c4ccccc4=C3CCN2C(=O)c2ccccc21,train,6,0,1,240196 +pos,POS-C013018,CN1C2CCC1CC(=O)C2,train,8,0,1,435942 +pos,POS-C013019,CN1C2CCC1CC(O)C2,train,6,0,1,501892 +pos,POS-C013020,CN1C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2,train,16,0,1,191763 +pos,POS-C013021,CN1C2CCC1CC(OC(c1ccccc1)c1ccccc1)C2,train,8,0,1,320900 +pos,POS-C013024,CN1C2CCCC1CC(NC(=O)c1nn(C)c3ccccc13)C2,train,13,0,1,476128 +pos,POS-C013025,CN1CC(=O)N(CC(=O)N2CCCC2c2ccc(F)cc2)C1=O,train,5,0,1,517625 +pos,POS-C013026,CN1CC(=O)N2[C@H](c3ccc4c(c3)OCO4)c3[nH]c4ccccc4c3C[C@@H]2C1=O,train,10,0,1,330574 +pos,POS-C013027,CN1CC(C(=O)N2CCC(COc3cc(C4CCC4)ncn3)CC2)CC1=O,train,5,0,1,299322 +pos,POS-C013028,CN1CC(C(=O)N2CCC(COc3ccc(C4CC4)nn3)C2)CC1=O,train,8,0,1,231854 +pos,POS-C013031,CN1CC(C(=O)N2CCCN(c3ccc4nnc(-c5cccc(F)c5)n4n3)CC2)CC1=O,train,7,0,1,337303 +pos,POS-C013032,CN1CC(C(=O)N2CCN(c3ncnc(-c4ccccc4)c3F)CC2)CC1=O,train,8,0,1,286634 +pos,POS-C013034,CN1CC(C(=O)NC2CCC(Oc3ncccn3)CC2)CC1=O,train,5,0,1,149424 +pos,POS-C013035,CN1CC(C(=O)Nc2cc(C(C)(C)C)nn2C(C)(C)C)CC1=O,train,8,0,1,197168 +pos,POS-C013036,CN1CC(C(=O)O)C(c2ccccc2)C1,train,8,0,1,28110 +pos,POS-C013037,CN1CC(C(=O)O)Cc2ccccc21,train,8,0,1,14681 +pos,POS-C013038,CN1CC(C(=O)O)c2ccccc2C1=O,train,8,0,1,12062 +pos,POS-C013039,CN1CC(C)(C(=O)O)CCC1=O,train,8,0,1,501742 +pos,POS-C013040,CN1CC(CC(=O)O)C1,train,5,0,1,500781 +pos,POS-C013041,CN1CC(CC(=O)O)c2ccccc21,train,8,0,1,14778 +pos,POS-C013042,CN1CC(CCNC(=O)Nc2cnn(-c3ccncc3)c2)CC1=O,train,5,0,1,144361 +pos,POS-C013044,CN1CC(CN2CCCC(COc3ncccn3)C2)CC1=O,train,8,0,1,152808 +pos,POS-C013045,CN1CC(O)=C(c2ccccc2Oc2ccc(Cl)cc2)C1=O,train,8,0,1,159033 +pos,POS-C013046,CN1CC(c2ccc(Cl)cc2)[C@H](C(=O)c2ccccc2)[C@]12C(=O)Nc1ccccc12,train,8,0,1,550147 +pos,POS-C013047,CN1CC(c2ccnc(N)n2)C2(C1)CN(C(=O)C(C)(C)CN1CCOCC1)C2,train,8,0,1,541044 +pos,POS-C013048,CN1CC(c2ccnc(N3CCCC3)n2)C2(C1)CN(C(=O)c1nccs1)C2,train,8,0,1,266073 +pos,POS-C013049,CN1CC(c2nc(-c3cccc(OCc4cccnc4)c3)no2)NCC1=O,train,8,0,1,250340 +pos,POS-C013050,CN1CC(c2nc3ccccc3n2Cc2ccc(Cl)c(Cl)c2)CC1=O,train,8,0,1,242469 +pos,POS-C013051,CN1CC2(CC3CCC(C2)N3C(=O)C(C)(C)Oc2ccc(Cl)cc2)OCC1=O,train,8,0,1,322619 +pos,POS-C013052,CN1CC2(CC3CCC(C2)N3CC(=O)N2CCN(c3ccccc3)CC2)OCC1=O,train,8,0,1,493329 +pos,POS-C013054,CN1CC2(CC3CCC(C2)N3Cc2cn3ccccc3n2)OCC1=O,train,7,0,1,265477 +pos,POS-C013055,CN1CC2(CC3CCC(C2)N3S(=O)(=O)c2cn(C)cn2)OCC1=O,train,5,0,1,111267 +pos,POS-C013056,CN1CC2(CC3CCC(C2)N3c2ccnc(C3CC3)n2)OCC1=O,train,7,0,1,476567 +pos,POS-C013058,CN1CC2(CC3CCC(C2)N3c2ncc(Cl)cn2)OCC1=O,train,8,0,1,102116 +pos,POS-C013059,CN1CC2(CC3CCC(C2)N3c2nccc(C(F)(F)F)n2)OCC1=O,train,8,0,1,137398 +pos,POS-C013062,CN1CC=C(CNC(=O)c2ccc3c(c2)[nH]c(=O)n3CC(F)(F)F)CC1,train,8,0,1,174504 +pos,POS-C013063,CN1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1,train,32,0,1,310850 +pos,POS-C013064,CN1CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1,train,16,0,1,251138 +pos,POS-C013065,CN1CCC(=C2c3ccccc3CCc3cccnc32)CC1,train,16,0,1,286705 +pos,POS-C013066,CN1CCC(=C2c3ccccc3CCc3sccc32)CC1,train,16,0,1,257855 +pos,POS-C013069,CN1CCC(=O)Nc2cc(C(=O)O)ccc21,train,5,0,1,13302 +pos,POS-C013071,CN1CCC(C(=O)N2CCC(Cc3cccnc3)CC2)CC1=O,train,8,0,1,232903 +pos,POS-C013072,CN1CCC(C(=O)N2CCCC(c3nc4ccc(F)cc4o3)C2)CC1,train,8,0,1,263783 +pos,POS-C013073,CN1CCC(C(=O)NCC2CCC3(CC2)CC3)C(c2ccnn2C)C1,train,8,0,1,485191 +pos,POS-C013074,CN1CCC(C(=O)NCCN2CCOCC2(C)C)CC1=O,train,8,0,1,115043 +pos,POS-C013075,CN1CCC(C(O)c2ccccc2Sc2ccccc2F)CC1,train,5,0,1,258692 +pos,POS-C013076,CN1CCC(C2CCN(C(=O)NCc3nc(-c4ccc(F)cc4)n[nH]3)C2)CC1,train,5,0,1,297755 +pos,POS-C013078,CN1CCC(CCNC(=O)c2ccc3c(c2)NC(=O)CNC3=O)CC1,train,8,0,1,231643 +pos,POS-C013079,CN1CCC(CN(C)c2nc(-c3cccnc3)nc3ccccc23)C1,train,8,0,1,290060 +pos,POS-C013080,CN1CCC(CNC(=O)CNC(=O)c2ccc3ccccc3c2)CC1,train,8,0,1,294818 +pos,POS-C013081,CN1CCC(CNC(=O)c2cc(=O)[nH]cn2)C1=O,train,5,0,1,16029 +pos,POS-C013082,CN1CCC(CNC(=O)c2ccccc2SCc2cn3ccccc3n2)CC1,train,8,0,1,341301 +pos,POS-C013083,CN1CCC(CNS(=O)(=O)Cc2ccccc2Cl)CC1,train,8,0,1,76420 +pos,POS-C013084,CN1CCC(CNS(=O)(=O)c2cccc3ccccc23)CC1,train,8,0,1,186583 +pos,POS-C013085,CN1CCC(CNc2ccc3ncc(-c4cccc(OC(F)(F)F)c4)n3n2)CC1,train,5,0,1,286415 +pos,POS-C013086,CN1CCC(COc2cnc(-c3cccc(CO)c3)nc2)CC1,train,13,0,1,227501 +pos,POS-C013087,CN1CCC(Cc2ccccc2)(C(=O)O)C1=O,train,8,0,1,44251 +pos,POS-C013088,CN1CCC(Cn2nc(I)c3c(N)ncnc32)CC1,train,13,0,1,30251 +pos,POS-C013089,CN1CCC(N(C)C(=O)C(C)(N)c2ccccc2)CC1,train,5,0,1,153440 +pos,POS-C013091,CN1CCC(N(Cc2ccco2)C(=O)c2cccc(-n3cccn3)n2)CC1,train,8,0,1,290471 +pos,POS-C013095,CN1CCC(N2CCC(NC(=O)Cc3coc(-c4ccc(Cl)cc4)n3)CC2)C1=O,train,8,0,1,319462 +pos,POS-C013098,CN1CCC(N2CCC(NC(=O)c3nccc4ccccc34)CC2)C1=O,train,8,0,1,293111 +pos,POS-C013099,CN1CCC(N2CCC(NS(=O)(=O)C3CC3)CC2)C1=O,train,13,0,1,53308 +pos,POS-C013101,CN1CCC(N2CCN(C(=O)c3ccc(-c4cccs4)nc3)CC2)CC1,train,8,0,1,297128 +pos,POS-C013103,CN1CCC(N2CCN(S(=O)(=O)c3cc4n(c3)CCCNC4=O)CC2)CC1,train,8,0,1,237508 +pos,POS-C013104,CN1CCC(NC(=O)C2CCN(c3nc4ccc(-c5ccccc5)nc4s3)CC2)CC1,train,5,0,1,369790 +pos,POS-C013105,CN1CCC(NC(=O)Nc2cnn(-c3ccccc3Br)c2)C1=O,train,5,0,1,513232 +pos,POS-C013106,CN1CCC(NC(=O)c2ccnc(OC3CCOCC3)c2)CC1,train,8,0,1,194572 +pos,POS-C013107,CN1CCC(NC(=O)c2ncccc2Br)CC1,train,8,0,1,28752 +pos,POS-C013109,CN1CCC(Nc2ccccc2C(=O)O)CC1,train,8,0,1,48773 +pos,POS-C013110,CN1CCC(Nc2nc(Nc3ccc(Oc4ccccc4)cc3)c3c(=O)[nH]cc(Br)c3n2)CC1,train,5,0,1,494910 +pos,POS-C013112,CN1CCC(O)(CNCc2cc3cnccc3o2)C1,train,5,0,1,73420 +pos,POS-C013113,CN1CCC(O)(c2ccsc2C(=O)c2sccc2C2(O)CCN(C)CC2)CC1,train,5,0,1,543721 +pos,POS-C013114,CN1CCC(OC(=O)C2c3ccccc3Oc3ccccc32)CC1,train,8,0,1,285770 +pos,POS-C013115,CN1CCC(OC(=O)c2cc3cc(Cl)cc(Cl)c3oc2=O)CC1,train,5,0,1,122435 +pos,POS-C013118,CN1CCC(Oc2ccc(CNS(=O)(=O)c3cn4c(n3)CCCC4)cc2)CC1,train,5,0,1,299345 +pos,POS-C013119,CN1CCC(c2c[nH]c3ccc(NC(=O)c4ccc(F)cc4)cc23)CC1,train,8,0,1,312664 +pos,POS-C013121,CN1CCC(c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)CC1,train,5,0,1,312659 +pos,POS-C013122,CN1CCC(c2ccc3c(c2)CSc2sccc2C3=O)CC1,train,6,0,1,529908 +pos,POS-C013123,CN1CCC(c2ccccc2)CC1C(=O)O,train,8,0,1,452227 +pos,POS-C013125,CN1CCC(c2ccccc2CC(C)(C)Nc2nc(N3CCOCC3)nc(-n3c(S(C)(=O)=O)nc4ccccc43)n2)CC1,train,8,0,1,409366 +pos,POS-C013126,CN1CCC(c2nc(-c3cccc(C(F)(F)F)c3)no2)C1,train,8,0,1,60823 +pos,POS-C013127,CN1CCC(c2nnc3sc(-c4ccc5ccccc5c4)nn23)CC1,train,5,0,1,250440 +pos,POS-C013128,CN1CCC(c2nnc3sc(-c4ccncc4)nn23)CC1,train,8,0,1,67622 +pos,POS-C013130,CN1CCC2(CCCN2C(=O)c2cc(F)cc3[nH]cnc23)CC1,train,8,0,1,182686 +pos,POS-C013131,CN1CCC2=C(C1)c1ccccc1Cc1ccccc12,train,26,0,1,248966 +pos,POS-C013132,CN1CCC2CN(S(=O)(=O)C3=Cc4ccccc4CC3)CC2C1,train,7,0,1,531375 +pos,POS-C013136,CN1CCCC(C(=O)N2CCC(Oc3ccc(N(C)C)nn3)C2)C1,train,5,0,1,471717 +pos,POS-C013138,CN1CCCC(CN2c3ccccc3Sc3ccccc32)C1,train,8,0,1,259565 +pos,POS-C013139,CN1CCCC(N2CCN(C(=O)NCc3ccccc3)CC2)C1,train,8,0,1,236890 +pos,POS-C013143,CN1CCCC(c2nc(-c3ccsn3)no2)C1=O,train,8,0,1,13648 +pos,POS-C013144,CN1CCCC(c2nnc3sc(Cc4ccccc4)nn23)C1,train,8,0,1,140495 +pos,POS-C013145,CN1CCCC(n2nc(Cc3ccc(Cl)cc3)c3ccccc3c2=O)CC1,train,13,0,1,337062 +pos,POS-C013146,CN1CCCC1=NC(=Nc1ccccc1)N1CCN(C(N=C2CCCN2C)=Nc2ccccc2)CC1,train,5,0,1,400235 +pos,POS-C013148,CN1CCCC1C(=O)N1CCN(C(=O)c2ccoc2C(F)(F)F)CC1,train,8,0,1,141680 +pos,POS-C013149,CN1CCCC1C(=O)Nc1ccc(-c2nc3ccccc3[nH]2)cc1,train,8,0,1,253534 +pos,POS-C013150,CN1CCCC1C1CCCN1C(=O)CC(O)c1ccc(Cl)cc1,train,8,0,1,232629 +pos,POS-C013151,CN1CCCC1CCC(=O)O,train,8,0,1,502043 +pos,POS-C013152,CN1CCCC1CCSc1ccc(O)cc1,train,8,0,1,50829 +pos,POS-C013153,CN1CCCC1CNC(=O)NC1CCN(c2ccc(F)cc2F)C1,train,8,0,1,192214 +pos,POS-C013154,CN1CCCC1CNC(=O)NCc1cccc2cccnc12,train,8,0,1,187543 +pos,POS-C013155,CN1CCCC1CNc1nccc(C(F)(F)F)n1,train,8,0,1,16215 +pos,POS-C013156,CN1CCCC1c1cc(C(=O)NCCc2ccc(Cl)cc2)n[nH]1,train,8,0,1,182196 +pos,POS-C013158,CN1CCCC2(CCN(CC(=O)Nc3ccc4c(c3)CCC4)C2)C1,train,8,0,1,299962 +pos,POS-C013159,CN1CCCC2(CCN(S(=O)(=O)c3ccc4c(c3)CCC(=O)N4)C2)C1,train,8,0,1,233301 +pos,POS-C013160,CN1CCCC2CN(C(=O)c3cccc(C#N)c3)CCC21,train,8,0,1,182776 +pos,POS-C013162,CN1CCCCC1CN1CCN(S(=O)(=O)c2cc(F)cc(C(=O)O)c2)CC1,train,7,0,1,234683 +pos,POS-C013164,CN1CCCC[C@@H]1C(=O)O,train,8,0,1,501297 +pos,POS-C013166,CN1CCCN(C(=O)CN2CCN(c3ccccn3)CC2)c2ccc(F)cc21,train,8,0,1,543052 +pos,POS-C013167,CN1CCCN(C(=O)c2cccc(-c3ccc(/C=C4/C(=O)Nc5ccc(Cl)cc54)o3)c2)CC1,train,16,0,1,383976 +pos,POS-C013168,CN1CCCN(C(=O)c2cn(-c3cccc(Cl)c3)nn2)CC1,train,8,0,1,98540 +pos,POS-C013169,CN1CCC[C@@H]1CCO[C@](C)(c1ccccc1)c1ccc(Cl)cc1,train,8,0,1,321357 +pos,POS-C013172,CN1CCC[C@H]1C(=O)O,train,4,0,1,500876 +pos,POS-C013175,CN1CCCc2cc(CC(=O)O)ccc21,train,8,0,1,28182 +pos,POS-C013178,CN1CCCn2c1cc(OCc1cc(F)c(Oc3ccc(C(F)(F)F)nc3)c(F)c1)nc2=O,train,8,0,1,304132 +pos,POS-C013180,CN1CCN(C(=O)/C=C/c2ccc([N+](=O)[O-])o2)CC1,train,8,0,1,27858 +pos,POS-C013181,CN1CCN(C(=O)C(C)(C)c2ccc(C(=O)Nc3cn4cc(-c5ccncc5)ccc4n3)cc2)CC1,train,4,0,1,398844 +pos,POS-C013183,CN1CCN(C(=O)C2CCCCN2C(=O)c2ccco2)Cc2ccccc21,train,8,0,1,542802 +pos,POS-C013184,CN1CCN(C(=O)C2CCCN2C(=O)[C@H]2C[C@@H]2c2ccncc2)CC1,train,8,0,1,268974 +pos,POS-C013186,CN1CCN(C(=O)C2CCN(C(=O)c3cc4occc4n3Cc3ccc(Cl)cc3)CC2)CC1,train,5,0,1,379374 +pos,POS-C013187,CN1CCN(C(=O)C2c3ccccc3C=Cc3ccccc32)CC1,train,8,0,1,312962 +pos,POS-C013188,CN1CCN(C(=O)C2c3cnn(C)c3CCN2S(C)(=O)=O)CC1,train,8,0,1,78883 +pos,POS-C013189,CN1CCN(C(=O)CC2(C(=O)O)CCCC2)CC1,train,10,0,1,52730 +pos,POS-C013190,CN1CCN(C(=O)CC2CSc3ccccc3NC2=O)CC1,train,13,0,1,519962 +pos,POS-C013191,CN1CCN(C(=O)CC2Oc3ccccc3NC2=O)C(c2ccccc2)C1,train,8,0,1,315696 +pos,POS-C013192,CN1CCN(C(=O)CCCN2C(=O)CNC2=O)CC1,train,8,0,1,32666 +pos,POS-C013195,CN1CCN(C(=O)CN(Cc2ccccc2)S(C)(=O)=O)CC1,train,8,0,1,112513 +pos,POS-C013196,CN1CCN(C(=O)COc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)CC1,train,7,0,1,548113 +pos,POS-C013197,CN1CCN(C(=O)Cc2[nH]ncc2C(=O)N2CCN(C)CC2)CC1,train,5,0,1,154393 +pos,POS-C013198,CN1CCN(C(=O)Cc2cccc3ncccc23)CC1,train,8,0,1,137714 +pos,POS-C013199,CN1CCN(C(=O)Cc2cccn2-c2cccc(Cl)c2)CC1,train,5,0,1,468972 +pos,POS-C013200,CN1CCN(C(=O)N2CCC(c3ccc4cccnc4n3)CC2)CC1,train,8,0,1,267579 +pos,POS-C013201,CN1CCN(C(=O)N2CCCCC(c3ccccc3)C2)CC1,train,5,0,1,531943 +pos,POS-C013204,CN1CCN(C(=O)NCc2ccnc(N3CCN(C)CC3)c2)CC1,train,8,0,1,197327 +pos,POS-C013205,CN1CCN(C(=O)Nc2ccc3c(c2)N(C)S(=O)(=O)N3C)CC1,train,5,0,1,77384 +pos,POS-C013206,CN1CCN(C(=O)Nc2cnn(C(C)(C)C)c2)Cc2ccccc21,train,8,0,1,233564 +pos,POS-C013207,CN1CCN(C(=O)[C@@H]2[C@@H](C(=O)O)C2(C)C)CC1,train,5,0,1,506345 +pos,POS-C013210,CN1CCN(C(=O)c2cc(=O)c3ccccc3o2)C2(CCCC2)C1,train,8,0,1,259078 +pos,POS-C013211,CN1CCN(C(=O)c2cc(Cl)c3ccccc3n2)CC1,train,8,0,1,91994 +pos,POS-C013212,CN1CCN(C(=O)c2cc3cc(Cl)ccc3[nH]2)CC1,train,8,0,1,65233 +pos,POS-C013213,CN1CCN(C(=O)c2cc3cc(Oc4ccccc4)ccc3[nH]2)CC1,train,8,0,1,284923 +pos,POS-C013214,CN1CCN(C(=O)c2ccc(-n3nc(-c4ccc(C(=O)O)cc4)cc3-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc2)CC1,train,3,0,1,415980 +pos,POS-C013215,CN1CCN(C(=O)c2ccc(CNC(=O)N3CCCC3)cc2)CC1,train,8,0,1,235178 +pos,POS-C013216,CN1CCN(C(=O)c2ccc(CNC(N)=O)cc2)Cc2ccccc21,train,5,0,1,259967 +pos,POS-C013217,CN1CCN(C(=O)c2cccc(OCC3CCCO3)c2)CC1=O,train,5,0,1,187079 +pos,POS-C013220,CN1CCN(C(=O)c2ccccc2NC(=O)NC2CCCCC2)CC1,train,8,0,1,536749 +pos,POS-C013222,CN1CCN(C(=O)c2cccnc2-c2nc3ccccc3s2)CC1,train,5,0,1,211885 +pos,POS-C013223,CN1CCN(C(=O)c2cccnc2Sc2ccccc2)CC1,train,16,0,2,176575 +pos,POS-C013224,CN1CCN(C(=O)c2cncc(-n3ccnn3)c2)C2(CCCCC2)C1,train,8,0,1,232272 +pos,POS-C013225,CN1CCN(C(=O)c2n[nH]c3ccc(Cl)cc23)CC1,train,5,0,1,42973 +pos,POS-C013227,CN1CCN(C(=S)NC(=O)c2ccc(C(C)(C)C)cc2)CC1,train,8,0,1,194835 +pos,POS-C013229,CN1CCN(C(=S)Nc2ccc(Br)cc2)CC1,train,5,0,1,28793 +pos,POS-C013231,CN1CCN(C(C(=O)O)c2cccc(Cl)c2)CC1,train,5,0,1,508022 +pos,POS-C013232,CN1CCN(C(C(=O)O)c2ccccc2)CC1,train,8,0,1,48757 +pos,POS-C013233,CN1CCN(C(CNC(=O)CC(C)(C)C)c2ccc(F)cc2)CC1,train,8,0,1,272258 +pos,POS-C013234,CN1CCN(C(CNC(=O)COc2ccc3ccccc3c2)c2ccc(F)cc2)CC1,train,8,0,1,378728 +pos,POS-C013235,CN1CCN(C(CNC(=O)c2cccc(C(F)(F)F)c2)c2cccn2C)CC1,train,5,0,1,484225 +pos,POS-C013238,CN1CCN(C(c2cccc(Cl)c2)c2ccccc2Cl)CC1,train,8,0,1,215942 +pos,POS-C013239,CN1CCN(C)C(CNC(=O)N2CCC(O)(C(F)(F)F)CC2)C1,train,8,0,1,79533 +pos,POS-C013240,CN1CCN(C)C(CNC(=O)c2c(O)cc(Cl)cc2Cl)C1,train,8,0,1,510639 +pos,POS-C013241,CN1CCN(C)C(CNS(=O)(=O)c2ccccc2)C1,train,8,0,1,51982 +pos,POS-C013243,CN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1,train,13,0,1,212587 +pos,POS-C013244,CN1CCN(C2=Nc3ccccc3Nc3ccccc32)CC1,train,8,0,1,218274 +pos,POS-C013245,CN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1,train,29,0,2,528948 +pos,POS-C013246,CN1CCN(C2CC(=O)N(c3cccc4ccccc34)C2=O)CC1,train,5,0,1,256140 +pos,POS-C013247,CN1CCN(C2CCC(NC(=O)C3CCC(c4ccccc4)CC3)CC2)CC1,train,8,0,1,372548 +pos,POS-C013248,CN1CCN(C2CCC(n3cc(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc43)CC2)CC1,train,5,0,1,403233 +pos,POS-C013249,CN1CCN(C2CCN(C(=O)Nc3cc(Oc4ccc(NC(=O)C5(C(=O)Nc6ccc(F)cc6)CC5)c(F)c4)ccn3)CC2)CC1,train,4,0,1,412629 +pos,POS-C013252,CN1CCN(CC#CCOC2CCN(C(=O)C3CC3)CC2)CC1,train,7,0,1,237309 +pos,POS-C013253,CN1CCN(CC#CCOC2CCN(C(=O)C3CCCc4ccccc43)CC2)CC1,train,7,0,1,382150 +pos,POS-C013254,CN1CCN(CC#CCOC2CCN(C(=O)c3c(F)cccc3Cl)CC2)CC1,train,8,0,1,322598 +pos,POS-C013256,CN1CCN(CC#CCOC2CCN(C(=O)c3cnc4ccccc4n3)CC2)CC1,train,6,0,1,358974 +pos,POS-C013257,CN1CCN(CC#CCOC2CCN(C(=O)c3noc4c3CCCC4)CC2)CC1,train,8,0,1,346127 +pos,POS-C013259,CN1CCN(CC#CCOC2CCN(Cc3ccc(C#N)cc3F)CC2)CC1,train,8,0,1,344160 +pos,POS-C013260,CN1CCN(CC#CCOC2CCN(Cc3ccc4c(c3)CCO4)CC2)CC1,train,8,0,1,360573 +pos,POS-C013261,CN1CCN(CC#CCOC2CCN(Cc3csc4ccccc34)CC2)CC1,train,8,0,1,493292 +pos,POS-C013262,CN1CCN(CC#CCOC2CCN(Cc3nnc(C(F)(F)F)o3)CC2)CC1,train,8,0,1,234613 +pos,POS-C013263,CN1CCN(CC#CCOC2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)CC1,train,7,0,1,491200 +pos,POS-C013265,CN1CCN(CC#CCOC2CCN(c3nc(C4CC4)ns3)CC2)CC1,train,8,0,1,481091 +pos,POS-C013268,CN1CCN(CC(=O)Nc2c(C(N)=O)nnn2Cc2ccccc2)CC1,train,8,0,1,526279 +pos,POS-C013269,CN1CCN(CC(=O)Nc2ccc(S(N)(=O)=O)cc2)CC1,train,8,0,1,51635 +pos,POS-C013271,CN1CCN(CC(C#N)Cc2cc(-c3ccccc3Cl)on2)CC1,train,16,0,2,220168 +pos,POS-C013272,CN1CCN(CC/C=C2/c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1,train,16,0,1,358716 +pos,POS-C013273,CN1CCN(CC2c3ccccc3C=Cc3ccccc32)CC1,train,16,0,1,317332 +pos,POS-C013274,CN1CCN(CCCC(=O)c2ccc(C3CCCC3)cc2)CC1,train,8,0,1,300767 +pos,POS-C013275,CN1CCN(CCCNc2ncc(Cl)c(-c3cc4c(C(=O)NC5CC5)cccc4s3)n2)CC1,train,5,0,1,369281 +pos,POS-C013278,CN1CCN(CCOc2cc(OC3CCOCC3)c3c(Nc4c(Cl)ccc5c4OCO5)ncnc3c2)CC1,train,5,0,1,394427 +pos,POS-C013280,CN1CCN(Cc2c3c(c(CN4CCN(C)CC4)c4c2CCC4)CCC3)CC1,train,5,0,1,372635 +pos,POS-C013281,CN1CCN(Cc2ccc(-c3cnc4[nH]cc(-c5ccc6[nH]ccc6c5)c4c3)cc2)CC1,train,8,0,1,392039 +pos,POS-C013282,CN1CCN(Cc2ccc(N)cc2C(F)(F)F)CC1,train,8,0,1,48543 +pos,POS-C013285,CN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4ccnc(N)n4)cc3)cc2C(F)(F)F)CC1,train,5,0,1,367019 +pos,POS-C013287,CN1CCN(Cc2ccc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)N(C)C)n3)cc2)CC1,train,5,0,1,370000 +pos,POS-C013289,CN1CCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2CC(N)=O)CC1,train,5,0,1,113114 +pos,POS-C013292,CN1CCN(S(=O)(=O)C2CC2)C(c2ccccc2)C1,train,8,0,1,75267 +pos,POS-C013293,CN1CCN(S(=O)(=O)Cc2noc3ccccc23)CC1,train,8,0,1,47079 +pos,POS-C013294,CN1CCN(S(=O)(=O)N[C@@H]2CC(Cn3cccn3)C[C@H]2O)CC1,train,8,0,1,511726 +pos,POS-C013295,CN1CCN(S(=O)(=O)c2ccc(-c3cnc(N)c(C(=O)Nc4cccnc4)n3)cc2)CC1,train,5,0,1,316297 +pos,POS-C013298,CN1CCN(S(=O)(=O)c2ccccc2OC(F)F)C(c2ccccc2)C1,train,5,0,1,216413 +pos,POS-C013299,CN1CCN(S(=O)(=O)c2cccnc2N2CCN(CCO)CC2)CC1,train,5,0,1,154724 +pos,POS-C013300,CN1CCN(S(=O)(=O)c2cnc(Cl)c(Br)c2)CC1,train,5,0,1,3073 +pos,POS-C013301,CN1CCN(c2c(Cl)cccc2NC(=O)c2cccs2)CC1,train,8,0,1,133436 +pos,POS-C013302,CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OCN4C)CC1,train,5,0,1,175034 +pos,POS-C013304,CN1CCN(c2cc(-c3ccccc3)nc(N)n2)CC1,train,5,0,1,103611 +pos,POS-C013306,CN1CCN(c2cc(C(=O)Nc3cn[nH]c3)ccn2)CC1,train,8,0,1,72529 +pos,POS-C013307,CN1CCN(c2cc(C(=O)O)ccn2)CC1,train,5,0,1,448212 +pos,POS-C013308,CN1CCN(c2cc(N3CCC4(CNC(=O)C4)C3)ncn2)CC1=O,train,5,0,1,149739 +pos,POS-C013310,CN1CCN(c2cc(NC(=O)Cc3ccc(Cl)cc3)ncn2)CC1,train,8,0,1,178702 +pos,POS-C013312,CN1CCN(c2cc(NC(=O)Nc3ccc(OC(F)(F)F)cc3)ncn2)CC1,train,8,0,1,174661 +pos,POS-C013313,CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2)CC1,train,8,0,1,306586 +pos,POS-C013314,CN1CCN(c2cc3c(nn2)N2CCN3c3ccccc32)CC1,train,5,0,1,181512 +pos,POS-C013315,CN1CCN(c2cc3c(nn2)Oc2ccccc2N3C)CC1,train,16,0,1,139858 +pos,POS-C013316,CN1CCN(c2cc3ccccc3c(=O)c3ccccc23)CC1,train,8,0,1,282178 +pos,POS-C013317,CN1CCN(c2ccc(-c3ccc(NC(=O)c4cccc5ccccc45)cc3)nn2)CC1,train,8,0,1,384644 +pos,POS-C013321,CN1CCN(c2ccc(-c3ccncc3-c3cc(F)c(O)c(F)c3)cc2)CC1,train,7,0,1,332519 +pos,POS-C013322,CN1CCN(c2ccc(-c3noc(CC4CC4)n3)cn2)CC1,train,8,0,1,146267 +pos,POS-C013323,CN1CCN(c2ccc(-n3cc(-c4ccncc4OCC4CCNCC4)cn3)cc2)CC1,train,5,0,1,381211 +pos,POS-C013324,CN1CCN(c2ccc(/C=C(\C#N)c3ccccc3Br)cc2)CC1,train,5,0,1,281092 +pos,POS-C013325,CN1CCN(c2ccc(C(=O)Nc3cc(-c4cccc(NS(=O)(=O)c5ccccc5)c4)[nH]n3)cc2)CC1,train,8,0,1,392521 +pos,POS-C013326,CN1CCN(c2ccc(C(=O)Nc3ccc([C@@H]4C[C@H]4N)cc3)cc2)CC1,train,5,0,1,543143 +pos,POS-C013327,CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)cc(F)c5)cc34)c(NC3CCOCC3)c2)CC1,train,13,0,1,408975 +pos,POS-C013328,CN1CCN(c2ccc(C(=O)O)nn2)CC1,train,8,0,1,503063 +pos,POS-C013330,CN1CCN(c2ccc(CNC(=O)NC3c4ccccc4CC3O)cn2)CC1,train,8,0,1,543572 +pos,POS-C013333,CN1CCN(c2ccc(Nc3c4ccccc4nc4ccccc34)cc2)CC1,train,8,0,1,365626 +pos,POS-C013334,CN1CCN(c2ccc(Nc3cc(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4CO)cn(C)c3=O)nc2)CC1,train,5,0,1,414917 +pos,POS-C013335,CN1CCN(c2ccc(Nc3ncc4cc5n(c4n3)C3(CCCCC3)CNC5=O)nc2)CC1,train,11,0,1,549656 +pos,POS-C013337,CN1CCN(c2ccc(S(C)(=O)=O)cc2)CC1,train,16,0,1,31268 +pos,POS-C013338,CN1CCN(c2ccc3nc(-c4c(N)c5c(F)cccc5[nH]c4=O)[nH]c3c2)CC1,train,16,0,1,310768 +pos,POS-C013341,CN1CCN(c2ccc3nc(-c4ccc5nc(-c6ccc(I)cc6)[nH]c5c4)[nH]c3c2)CC1,train,4,0,1,375022 +pos,POS-C013342,CN1CCN(c2ccc3nc(-c4ccc5nc(-c6ccc(O)c(I)c6)[nH]c5c4)[nH]c3c2)CC1,train,4,0,1,494838 +pos,POS-C013343,CN1CCN(c2ccc3nc(-c4ccc5nc(-c6ccc(O)cc6)[nH]c5c4)[nH]c3c2)CC1,train,5,0,1,376021 +pos,POS-C013344,CN1CCN(c2ccc3nc(-c4ccc5nc(-c6ccc(S(N)(=O)=O)cc6)[nH]c5c4)[nH]c3c2)CC1,train,5,0,1,376912 +pos,POS-C013345,CN1CCN(c2ccc3nc(-c4ccc5nc(-c6cccc(O)c6)[nH]c5c4)[nH]c3c2)CC1,train,5,0,1,376016 +pos,POS-C013346,CN1CCN(c2ccc3nc(-c4ccc5nc(-c6cccc(OCCCC(=O)NCCCN=[N+]=[N-])c6)[nH]c5c4)[nH]c3c2)CC1,train,4,0,1,410622 +pos,POS-C013347,CN1CCN(c2ccc3nc(-c4ccc5nc(-c6cccc(OCCCC(=O)O)c6)[nH]c5c4)[nH]c3c2)CC1,train,4,0,1,402518 +pos,POS-C013348,CN1CCN(c2ccc3nc(-c4ccc5nc(-c6ccccc6I)[nH]c5c4)[nH]c3c2)CC1,train,4,0,1,375018 +pos,POS-C013350,CN1CCN(c2cccc(C(=O)O)n2)CC1=O,train,8,0,1,14474 +pos,POS-C013352,CN1CCN(c2cccc3[nH]c(=O)oc23)CC1,train,8,0,1,27655 +pos,POS-C013353,CN1CCN(c2ccccc2NC(=O)C2CCCN(c3ncnc4c3nc3n4CCCCC3)C2)CC1,train,8,0,1,395948 +pos,POS-C013354,CN1CCN(c2ccccc2NC(=O)c2cccs2)CC1,train,8,0,1,139741 +pos,POS-C013355,CN1CCN(c2ccnc(NC(=O)[C@H]3C[C@@H]3C3CCOCC3)c2)CC1,train,8,0,1,536714 +pos,POS-C013356,CN1CCN(c2cnc(C(=O)O)cn2)CC1,train,5,0,1,503071 +pos,POS-C013357,CN1CCN(c2cnc3c(C4CCN(C(=O)c5ccc(OC(F)(F)F)cc5N)CC4)ncnc3c2)CC1,train,8,0,1,495115 +pos,POS-C013358,CN1CCN(c2nc(-c3ccc(C(=O)NC4(C(=O)NCC#N)CCCCC4)cc3)cs2)CC1,train,6,0,1,370447 +pos,POS-C013359,CN1CCN(c2nc(C(=O)O)cc(-c3ccccc3)n2)CC1,train,8,0,1,462782 +pos,POS-C013363,CN1CCN(c2nc(Nc3ccc4c(c3)OCO4)c3cnn(-c4ccccc4)c3n2)CC1,train,8,0,1,352923 +pos,POS-C013364,CN1CCN(c2nc(Nc3ccccc3)c3cnn(-c4ccccc4)c3n2)CC1,train,8,0,1,336776 +pos,POS-C013367,CN1CCN(c2nc3ccccc3nc2N2CCOCC2)CC1,train,8,0,1,190874 +pos,POS-C013369,CN1CCN(c2ncc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cn2)CC1,train,8,0,1,170062 +pos,POS-C013370,CN1CCN(c2ncc(NC(=O)c3ccc(C(F)(F)F)cc3)cn2)CC1,train,8,0,1,467828 +pos,POS-C013371,CN1CCN(c2ncc(Sc3cccc(NC(=O)CN)c3)c(OCc3ccccc3)n2)CC1,train,5,0,1,369049 +pos,POS-C013374,CN1CCN(c2ncccc2CNC(=O)C2CC2)CC1,train,8,0,1,110875 +pos,POS-C013375,CN1CCN(c2ncnc3c2c(Br)cn3C2CC2)CC1,train,8,0,1,70641 +pos,POS-C013376,CN1CCN(c2ncnc3sc4c(c23)CCCCC4)CC1,train,8,0,1,520640 +pos,POS-C013377,CN1CCN(c2ncnc3scc(-c4ccccc4Cl)c23)CC1,train,8,0,1,523009 +pos,POS-C013378,CN1CCN(c2ncncc2-c2nc(-c3ccccc3)no2)CC1,train,8,0,1,173259 +pos,POS-C013379,CN1CCN(c2nnc(-c3ccccc3)c(-c3ccccc3)n2)CC1,train,8,0,1,285148 +pos,POS-C013381,CN1CCN2c3ccccc3Cc3ccccc3C2C1,train,16,0,1,530210 +pos,POS-C013383,CN1CCNC(=O)C12CCNCC2,train,5,0,1,443250 +pos,POS-C013384,CN1CCOC(C(=O)N2CCCN(c3ccc(Cl)c(Cl)c3)CC2)C1,train,8,0,1,189300 +pos,POS-C013386,CN1CCOC(CNC(=O)NCCc2cc(Cl)cc(Cl)c2)C1,train,5,0,1,107649 +pos,POS-C013387,CN1CCOC(CNC(=O)c2ccccc2N2CCCCC2)C1,train,8,0,1,235751 +pos,POS-C013388,CN1CCOC(c2ccccc2)c2ccccc2C1,train,8,0,1,524204 +pos,POS-C013389,CN1CCOC(c2nc(Cc3ccc4c(c3)CCC4)no2)C1,train,8,0,1,183135 +pos,POS-C013390,CN1CCOC2CCN(C(=O)c3csc(NC4CC4)n3)CC21,train,8,0,1,111049 +pos,POS-C013392,CN1CCOc2c(C(=O)O)cccc21,train,8,0,1,2006 +pos,POS-C013393,CN1CCOc2c(Cl)nnc(Cl)c21,train,8,0,1,433117 +pos,POS-C013395,CN1CCOc2ccc(NC(=O)CCC3CCCC3)cc2C1=O,train,8,0,1,230849 +pos,POS-C013396,CN1CCOc2ccc(NC(=O)Cc3cccs3)cc2C1=O,train,8,0,1,127401 +pos,POS-C013398,CN1CCOc2ccc(NS(=O)(=O)C3CCCCC3)cc2C1=O,train,8,0,1,464073 +pos,POS-C013399,CN1CCS(=O)(=O)CC1CC(=O)O,train,8,0,1,558158 +pos,POS-C013401,CN1CC[C@@H](c2c(O)cc(O)c3c(=O)cc(-c4ccc(C(F)(F)F)cc4Cl)oc23)[C@@H]1CO,train,8,0,1,329880 +pos,POS-C013403,CN1CC[C@@H](c2ccc(F)cc2)[C@H](COc2ccc3c(c2)OCO3)C1,train,8,0,1,286679 +pos,POS-C013404,CN1CC[C@@]2(C)c3cc(OC(=O)Nc4ccccc4)ccc3N(C)[C@@H]12,train,8,0,1,289488 +pos,POS-C013405,CN1CC[C@@]23C=C[C@H](O)C[C@@H]2Oc2c(O)ccc(c23)C1,train,5,0,1,140685 +pos,POS-C013407,CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1,train,5,0,1,307925 +pos,POS-C013408,CN1CC[C@]23C(=O)C[C@H]4C(=CCO[C@H]5CC(=O)N(c6c(O)cccc62)[C@H]3[C@H]54)C1,train,6,0,1,337691 +pos,POS-C013409,CN1CCc2c(c3ccccc3n2Cc2ccc(C(=O)NO)cc2)C1,train,13,0,1,284863 +pos,POS-C013411,CN1CCc2c(sc(NC(=O)c3cc(-c4ccccc4)nc4ccccc34)c2C(N)=O)C1,train,8,0,1,550218 +pos,POS-C013413,CN1CCc2c(sc3c2C(=O)NC(c2ccc4ccccc4c2)N3)C1,train,5,0,1,280488 +pos,POS-C013416,CN1CCc2cc(C(=O)O)sc2C1,train,5,0,1,440470 +pos,POS-C013417,CN1CCc2cc(CC(=O)O)ccc21,train,8,0,1,14642 +pos,POS-C013418,CN1CCc2cc(Cl)c(O)cc2[C@@H](c2ccccc2)C1,train,8,0,1,170415 +pos,POS-C013422,CN1CCc2cc3c(cc2[C@H]1[C@@H]1OC(=O)c2c1ccc1c2OCO1)OCO3,train,8,0,1,277011 +pos,POS-C013425,CN1CCc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)N(C)C)CC[C@@H]3NC(=O)C(=O)Nc3ccc(Cl)cn3)sc2C1,train,34,0,1,370015 +pos,POS-C013427,CN1CCc2nc(NC(=O)c3cccc(F)c3)sc2C1,train,5,0,1,509597 +pos,POS-C013429,CN1CCc2nc(SCc3ccccc3)c(C#N)c(-c3cccs3)c2C1,train,5,0,1,307431 +pos,POS-C013430,CN1CCc2nc3sc(C#N)c(N)c3c(-c3ccccc3)c2C1,train,5,0,1,204980 +pos,POS-C013431,CN1CCc2nc3sc(C(=O)Nc4nncs4)c(N)c3cc2C1,train,10,0,2,62239 +pos,POS-C013433,CN1CCn2nc(NC(=O)NCc3ccccc3C(F)(F)F)cc2C1,train,8,0,1,134083 +pos,POS-C013436,CN1C[C@@H](NC(=O)c2ccc3c(c2)CCN3)[C@H](c2cncn2C)C1,train,5,0,1,229001 +pos,POS-C013438,CN1C[C@@H](NC(=O)c2nc(C3CC3)no2)[C@H](c2cncn2C)C1,train,8,0,1,107269 +pos,POS-C013439,CN1C[C@@H](Nc2cnn(C)c(=O)c2Br)C[C@@H](c2ccccc2)C1,train,5,0,1,525228 +pos,POS-C013440,CN1C[C@@H]2C(CN(Cc3ccc(F)c(Cl)c3)C(=O)c3cn(C)cn3)[C@@H]2C1,train,8,0,1,257987 +pos,POS-C013441,CN1C[C@@H]2CCCN(C(=O)NCc3cncn3C)[C@@H]2C1,train,5,0,1,78759 +pos,POS-C013442,CN1C[C@@H]2CN(C(=O)NCc3cc(OCC(F)F)ccn3)C[C@@H]2C1,train,5,0,1,147882 +pos,POS-C013444,CN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2,train,5,0,1,450484 +pos,POS-C013445,CN1C[C@@H]2C[C@H]1CN2c1cc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1,train,16,0,1,251929 +pos,POS-C013446,CN1C[C@@H]2[C@@H](CCCN2C(=O)c2cnn(C3CCC3)c2)C1=O,train,5,0,1,148915 +pos,POS-C013448,CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21,train,16,0,1,554660 +pos,POS-C013449,CN1C[C@H](CNC(=O)OCc2ccccc2)C[C@@H]2c3cccc4c3c(cn4C)C[C@H]21,train,16,0,1,379452 +pos,POS-C013450,CN1C[C@H](CO)C=C2c3cccc4[nH]cc(c34)C[C@H]21,train,8,0,1,134436 +pos,POS-C013452,CN1C[C@H](Nc2cnn(C)c(=O)c2Br)C[C@H](c2ccccc2)C1,train,5,0,1,525223 +pos,POS-C013455,CN1Cc2c(N)cccc2C(c2ccccc2)C1,train,30,0,1,134391 +pos,POS-C013456,CN1Cc2c(NC(=O)C3(C)COC3)cccc2C1=O,train,5,0,1,66536 +pos,POS-C013457,CN1Cc2c(ccc3c2OCO3)-c2ccc3cc4c(cc3c21)OCO4,train,8,0,1,537145 +pos,POS-C013459,CN1Cc2c(ccc3c2OCO3)[C@@]2(C)[C@@H](O)Cc3cc4c(cc3[C@@H]12)OCO4,train,8,0,1,312012 +pos,POS-C013460,CN1Cc2cc(Cl)ccc2-n2c(nnc2C2CCC(Oc3ccccn3)CC2)C1,train,5,0,1,545287 +pos,POS-C013461,CN1Cc2ccccc2C(NC(=O)c2cc3c(c(S(N)(=O)=O)c2)CCC3)C1,train,5,0,1,289813 +pos,POS-C013462,CN1Cc2ccccc2C(NC(=O)c2ccnn2C2CCCC2)C1,train,8,0,1,264692 +pos,POS-C013463,CN1N=C(C(=O)NCC2CCN(CCc3ccccc3)C2)CCC1=O,train,8,0,1,268966 +pos,POS-C013464,CN1N=C(CC(=O)O)CC1=O,train,5,0,1,430758 +pos,POS-C013465,CN1N=C(N)c2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c3ncnc1c23,train,5,0,1,46246 +pos,POS-C013466,CN1N=C2CCN(C(=O)[C@@H](COCc3ccccc3)NC(=O)C(C)(C)N)C[C@@]2(Cc2ccccc2)C1=O,train,8,0,1,400150 +pos,POS-C013467,CN1[C@@H](CC(=O)c2ccccc2)CCC[C@H]1C[C@H](O)c1ccccc1,train,16,0,1,342636 +pos,POS-C013468,CN1[C@@H](C[C@@H](O)c2ccccc2)CCC[C@H]1C[C@H](O)c1ccccc1,train,8,0,1,491073 +pos,POS-C013471,CN1[C@@H]2CC[C@H]1CC(O)C2,train,14,0,1,501898 +pos,POS-C013472,CN1[C@@H]2CC[C@H]1CC(OC(=O)C(CO)c1ccccc1)C2,train,30,0,1,191726 +pos,POS-C013473,CN1[C@@H]2CC[C@H]1CC(OC(=O)C(O)c1ccccc1)C2,train,16,0,1,147192 +pos,POS-C013474,CN1[C@@H]2CC[C@H]1CC(OC(=O)[C@H](CO)c1ccccc1)C2,train,21,0,1,191734 +pos,POS-C013476,CN1[C@@H]2CC[C@H]1CC(OC(c1ccccc1)c1ccccc1)C2,train,8,0,1,320908 +pos,POS-C013477,CN1[C@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@@H]1[C@@H](O)C2,train,16,0,1,191935 +pos,POS-C013478,CN1c2cc(O)c(N=NC(N)=O)cc2CC1S(=O)(=O)O,train,5,0,1,446964 +pos,POS-C013479,CN1c2ccc(F)cc2N(CC(=O)N2CCOCC2)S1(=O)=O,train,5,0,1,507776 +pos,POS-C013482,CN1c2ccc(F)cc2N(CCNC(=O)C2CCCC2)S1(=O)=O,train,8,0,1,459464 +pos,POS-C013485,CN1c2ccc(F)cc2N(CCNC(=O)c2cc(Br)cs2)S1(=O)=O,train,5,0,1,58530 +pos,POS-C013486,CN1c2ccc(F)cc2N(CCNC(=O)c2ccc(Cn3ccnc3)cc2)S1(=O)=O,train,8,0,1,281952 +pos,POS-C013487,CN1c2ccc(F)cc2N(CCNC(=O)c2ccncc2F)S1(=O)=O,train,8,0,1,87336 +pos,POS-C013488,CN1c2ccc(NC(=O)C3CCOCC3)cc2N(C)S1(=O)=O,train,5,0,1,73874 +pos,POS-C013489,CN1c2ccc(NC(=O)c3cncc(F)c3)cc2N(C)S1(=O)=O,train,5,0,1,453657 +pos,POS-C013492,CN1c2ccccc2C(NCCCCCCC(=O)O)c2ccc(Cl)cc2S1(=O)=O,train,13,0,1,319390 +pos,POS-C013494,CN1c2ccccc2N(C2CCN(C(=O)c3cccc4c3OCCO4)CC2)S1(=O)=O,train,8,0,1,316014 +pos,POS-C013495,CN1c2ccccc2N(CC(=O)NCC2CCCO2)S1(=O)=O,train,8,0,1,73853 +pos,POS-C013496,CN1c2ccccc2N(CC(=O)NCc2ccco2)S1(=O)=O,train,8,0,1,64364 +pos,POS-C013498,CN1c2ccccc2N(CCNC(=O)c2ccccn2)S1(=O)=O,train,8,0,1,457695 +pos,POS-C013499,CN=C(N)NCCCCC/C=C(/C)CC(C)C1OC(=O)C(C)C(O)/C=C/C(C)C(O)CC(O)C(C)C(O)CCC(C)C(O)CC2(O)OC(CC(OC(=O)CC(=O)O)CC(O)CC(O)C(C)C(O)/C(C)=C/CCC1C)CC(O)C2O,train,5,0,1,426479 +pos,POS-C013500,CN=C(N)NCCC[C@H](N)C(=O)O,train,5,0,1,432089 +pos,POS-C013501,CN=C(NC#N)NCCSCc1csc(N=C(N)N)n1,train,5,0,1,447264 +pos,POS-C013502,CN=C(NC#N)NCCSCc1nc[nH]c1C,train,16,0,1,5440 +pos,POS-C013505,CN=C(NS(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1,train,3,0,1,348819 +pos,POS-C013506,CN=C(S)NCCSCc1nc[nH]c1C,train,5,0,1,443208 +pos,POS-C013508,CN=C1SC(CC(=O)NCCCOC(C)C)C(=O)N1C,train,8,0,1,53345 +pos,POS-C013510,CN=S(=O)(c1ccc(NC(=O)N2CCC(F)(F)C2)cc1)N(C)C,train,8,0,1,75146 +pos,POS-C013511,CN=S(=O)(c1ccc(NS(=O)(=O)CCOC)cc1)N(C)C,train,8,0,1,506406 +pos,POS-C013512,CN=S1(=O)CCC2(CC1)CN(C(=O)c1nc[nH]c1C(C)(C)C)CCO2,train,8,0,1,197287 +pos,POS-C013513,CN=S1(=O)CCC2(CC1)CN(CC(C)c1ccccc1)CCO2,train,8,0,1,531996 +pos,POS-C013514,CN=S1(=O)CCCC2(CCCN2C(=O)CCCc2ccc3ccccc3c2)C1,train,8,0,1,547920 +pos,POS-C013515,CN=S1(=O)CCCC2(CCCN2C(=O)c2cccc(Oc3ccccn3)c2)C1,train,8,0,1,319989 +pos,POS-C013518,CNC(=O)C1(C(=O)O)CCC1,train,5,0,1,431545 +pos,POS-C013520,CNC(=O)C1(NC(=O)CC(NC(C)=O)c2ccc(Cl)cc2)CCCC1,train,5,0,1,230152 +pos,POS-C013521,CNC(=O)C1(NC(=O)c2cc(C)c3ccccc3n2)CCCC1,train,7,0,1,530444 +pos,POS-C013522,CNC(=O)C1(NC(=O)c2cc3ccccc3c(OC)n2)CCCC1,train,8,0,1,221104 +pos,POS-C013527,CNC(=O)C1=C(C)Nc2nc3ccccc3n2C1c1ccccc1,train,8,0,1,246928 +pos,POS-C013530,CNC(=O)C1CCCC1NC1[C@H]2CCO[C@H]2C12CCCC2,train,8,0,1,196981 +pos,POS-C013532,CNC(=O)C1CCCCN1C(=O)COc1cccnc1,train,8,0,1,73667 +pos,POS-C013533,CNC(=O)C1CCCCN1C(=O)Cc1csc(-c2cccnc2)n1,train,5,0,1,524882 +pos,POS-C013535,CNC(=O)C1CCCCN1C(=O)Cn1cnc(-c2ccccc2)n1,train,8,0,1,184625 +pos,POS-C013536,CNC(=O)C1CCCCN1C(=O)c1[nH]c2ccc(F)cc2c1Cl,train,5,0,1,129427 +pos,POS-C013538,CNC(=O)C1CCCCN1C(=O)c1ccc2c(c1)[nH]c(=O)n2C1CCCC1,train,5,0,1,296938 +pos,POS-C013539,CNC(=O)C1CCCCN1C(=O)c1cccc(-c2ncn[nH]2)c1,train,5,0,1,139930 +pos,POS-C013540,CNC(=O)C1CCCCN1S(=O)(=O)c1cccc2c1OCCO2,train,8,0,1,106206 +pos,POS-C013541,CNC(=O)C1CCCCN1c1ccc(C#N)c(C)n1,train,5,0,1,71976 +pos,POS-C013542,CNC(=O)C1CCCN(C(=O)NC(C)c2ccc(Cl)c3ccccc23)C1,train,8,0,1,291584 +pos,POS-C013543,CNC(=O)C1CCCN(C(=O)Nc2sc(C)nc2CC(C)C)C1,train,8,0,1,154277 +pos,POS-C013545,CNC(=O)C1CCCN(S(=O)(=O)c2cccc3ccoc23)C1,train,8,0,1,99597 +pos,POS-C013547,CNC(=O)C1CCCN1C(=O)NCC(c1cccc(OC)c1)N1CCCC1,train,8,0,1,301146 +pos,POS-C013549,CNC(=O)C1CCCN1C(=O)c1ccc(O)c(Cl)c1,train,5,0,1,42909 +pos,POS-C013550,CNC(=O)C1CCCN1S(=O)(=O)c1c(C)csc1C(=O)O,train,5,0,1,505955 +pos,POS-C013551,CNC(=O)C1CCCN1S(=O)(=O)c1ccccc1C(=O)O,train,5,0,1,45761 +pos,POS-C013552,CNC(=O)C1CCN(C(=O)CCc2ccc3ccccc3n2)CC1,train,8,0,1,480247 +pos,POS-C013553,CNC(=O)C1CCN(C(=O)COc2ccc3c(c2)CCCC3)CC1,train,8,0,1,268375 +pos,POS-C013555,CNC(=O)C1CCN(CC(=O)N2CCC(Cc3ccccc3)CC2)CC1,train,5,0,1,326349 +pos,POS-C013556,CNC(=O)C1CCN(c2ccnc3c(Cl)cccc23)CC1,train,6,0,1,133219 +pos,POS-C013557,CNC(=O)C1CCS(=O)(=O)C12CN(C(=O)c1n[nH]c(C(F)(F)F)c1C)C2,train,5,0,1,510240 +pos,POS-C013558,CNC(=O)C1CN(C(=O)C(Cc2ccccc2)C(C)C)CCO1,train,8,0,1,477090 +pos,POS-C013559,CNC(=O)C1CN(C(=O)Cc2cc(C)ccc2C)c2ccccc2O1,train,8,0,1,483124 +pos,POS-C013561,CNC(=O)C1CN(Cc2nc(-c3ccccc3)cs2)C1,train,8,0,1,97108 +pos,POS-C013563,CNC(=O)C1CN(c2cc(C)nc3ncnn23)CCO1,train,5,0,1,29876 +pos,POS-C013564,CNC(=O)C1Cc2ccccc2N1C(=O)Nc1ccc2c(c1)OCO2,train,5,0,1,207658 +pos,POS-C013565,CNC(=O)C1Cc2ccccc2N1C(=O)Nc1ccccc1Cl,train,5,0,1,163416 +pos,POS-C013566,CNC(=O)C1Cc2ccccc2N1C(=O)c1ccc(Br)o1,train,5,0,1,84955 +pos,POS-C013567,CNC(=O)C1Cc2ccccc2N1S(=O)(=O)c1ccc(C)cc1C,train,8,0,1,217777 +pos,POS-C013568,CNC(=O)C1c2ccccc2-c2ccccc2CS1(=O)=O,train,5,0,1,125190 +pos,POS-C013570,CNC(=O)CCCN(C)C(=O)c1cnn(-c2ccccc2F)c1-n1cccc1,train,8,0,1,286613 +pos,POS-C013573,CNC(=O)CCc1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)nn1-c1ccc(N2CCNCC2)cc1,train,23,0,1,405695 +pos,POS-C013574,CNC(=O)CN(C)c1ncncc1-c1nc(-c2ccccc2F)no1,train,13,0,1,123787 +pos,POS-C013576,CNC(=O)CN1CCC(NC(=O)N2CCC(c3ccco3)C2)CC1,train,8,0,1,195953 +pos,POS-C013577,CNC(=O)CN1CCC(NC(=O)NC(C)C2CC3CCC2C3)CC1,train,8,0,1,532219 +pos,POS-C013580,CNC(=O)CN1CCC(NC(=O)c2sc3nccn3c2C)CC1,train,8,0,1,460065 +pos,POS-C013581,CNC(=O)CN1CCC(Oc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)CC1,train,5,0,1,354344 +pos,POS-C013583,CNC(=O)CN1CCN(C(=O)Nc2ccnnc2C)CC1,train,5,0,1,452814 +pos,POS-C013584,CNC(=O)CN1CCN(C(=O)c2cc(C)ccc2F)CC1,train,8,0,1,105577 +pos,POS-C013585,CNC(=O)CN1CCN(C(=O)c2nnc3ccccc3n2)CC1,train,5,0,1,513969 +pos,POS-C013588,CNC(=O)CNC(=O)c1cc(-c2ccccn2)nc2ccccc12,train,8,0,1,204593 +pos,POS-C013589,CNC(=O)CNC(=O)c1cccc(NC2CCN(c3ccc(Cl)c(F)c3)C2=O)c1,train,5,0,1,281336 +pos,POS-C013590,CNC(=O)CNC(=O)c1ccnc(Oc2ccccc2)c1,train,5,0,1,90722 +pos,POS-C013591,CNC(=O)CNC(=O)c1cnc(-c2ccco2)s1,train,5,0,1,11825 +pos,POS-C013592,CNC(=O)CNc1cnc2ccc(-c3ccc(OC)c(OC)c3)cc2n1,train,8,0,1,254173 +pos,POS-C013593,CNC(=O)COc1cc2cc(Nc3nc(N4CCC(C(=O)N(C)C)CC4)ncc3Cl)cc(OC)c2n(C)c1=O,train,4,0,1,496092 +pos,POS-C013595,CNC(=O)CS(=O)(=O)C1CCN(C(=O)CC2CCCC2)CC1,train,10,0,1,114806 +pos,POS-C013596,CNC(=O)CS(=O)(=O)C1CCN(C(=O)CCc2ccc(C(F)(F)F)cc2)CC1,train,8,0,1,226942 +pos,POS-C013597,CNC(=O)CS(=O)(=O)c1cn(CC(=O)N(C(C)C)C(C)C)c2ccccc12,train,15,0,1,270294 +pos,POS-C013600,CNC(=O)CSc1ncc(-c2ccc(OC)cc2)n1-c1ccc(OC(F)F)cc1,train,8,0,1,279395 +pos,POS-C013601,CNC(=O)CSc1ncc(-c2ccccc2)n1-c1ccccc1C,train,8,0,1,249903 +pos,POS-C013602,CNC(=O)CSc1nnc(SCC(=O)NC)n1-c1ccccc1,train,5,0,1,69830 +pos,POS-C013603,CNC(=O)C[C@@H]1CN(C(=O)NCCc2ccc(OC)c3ccccc23)C[C@H]1O,train,8,0,1,323106 +pos,POS-C013605,CNC(=O)C[C@@H]1CN(C(=O)NCc2ncccc2Cl)C[C@H]1O,train,5,0,1,73012 +pos,POS-C013607,CNC(=O)Cc1ccc(NC(=O)N2CCCC2C2CC2)cc1,train,5,0,1,470299 +pos,POS-C013608,CNC(=O)Cc1ccc(NC(=O)Nc2c(F)cccc2F)cc1,train,8,0,1,461787 +pos,POS-C013609,CNC(=O)Cc1ccc(NC(=O)c2cccnc2SC)cc1,train,7,0,1,517451 +pos,POS-C013611,CNC(=O)Cc1ccc(NS(=O)(=O)c2c(C)ccc3cccnc23)cc1,train,8,0,1,249509 +pos,POS-C013612,CNC(=O)Cn1c(CO)cnc1SCc1ccccc1C,train,13,0,1,102875 +pos,POS-C013614,CNC(=O)Cn1cnc(NC(=O)CCC2CC2)n1,train,8,0,1,18071 +pos,POS-C013615,CNC(=O)Cn1nc(NC(=O)NC(C)c2ccc(OCC(=O)NC3CC3)cc2)cc1C,train,5,0,1,324646 +pos,POS-C013616,CNC(=O)N1CCCC(c2cccc(C(=O)NCc3ccc(C(F)(F)F)cc3)c2)C1,train,8,0,1,337198 +pos,POS-C013617,CNC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCOCC2)C1,train,5,0,1,394993 +pos,POS-C013618,CNC(=O)N1N=C(c2ccc(Br)cc2)c2cc(OC)c(OC)cc2CC1C,train,13,0,1,285988 +pos,POS-C013622,CNC(=O)N1N=C(c2ccc(N3CCN(C)CC3)cc2)c2cc(OC)c(OC)cc2C[C@@H]1C,train,8,0,1,381517 +pos,POS-C013623,CNC(=O)NC(=O)CN1CCC(COc2ccccc2)CC1,train,8,0,1,150689 +pos,POS-C013625,CNC(=O)NC(=O)CSc1ncnc2sc(C)c(C)c12,train,5,0,1,26979 +pos,POS-C013626,CNC(=O)NC(=O)CSc1ncnc2scc(-c3cccc(OC)c3)c12,train,4,0,1,522870 +pos,POS-C013627,CNC(=O)NC(=O)CSc1nnc(-c2ccc(C)cc2)n1N,train,5,0,1,452026 +pos,POS-C013628,CNC(=O)NC(=O)CSc1nnc(-c2nn(-c3ccccc3)c3c2CCc2ccccc2-3)n1C,train,6,0,1,493600 +pos,POS-C013630,CNC(=O)NC(=O)CSc1nnc(CNc2ccc(F)cc2)o1,train,5,0,1,41797 +pos,POS-C013631,CNC(=O)NC(=O)CSc1nnc(CSc2ccc(C)nn2)n1-c1ccccc1,train,7,0,1,215311 +pos,POS-C013632,CNC(=O)NC(=O)CSc1nnc(Cc2ccccc2)n1-c1ccc(Cl)cc1,train,8,0,1,245003 +pos,POS-C013634,CNC(=O)NC(=O)Cn1c2c(c(=O)n3nc(-c4cccc(C)c4)cc13)CCC2,train,5,0,1,539072 +pos,POS-C013635,CNC(=O)NC(=O)Cn1cnc2sc(-c3ccccc3)cc2c1=O,train,5,0,1,121600 +pos,POS-C013636,CNC(=O)NC(=O)Cn1cnc2sc3c(c2c1=O)CCCCC3,train,5,0,1,100954 +pos,POS-C013638,CNC(=O)NC1CN(C(=O)Cc2ccc3cn[nH]c3c2)C1,train,5,0,1,69740 +pos,POS-C013639,CNC(=O)NC1CN(C(=O)N[C@@H]2C[C@H]2c2ccccc2)C1,train,8,0,1,459704 +pos,POS-C013640,CNC(=O)NC1CN(c2nc(-c3ccncc3)nc(C)c2C)C1,train,8,0,1,463206 +pos,POS-C013642,CNC(=O)NCC(=O)N1CCC2(CCOCC2)C1,train,5,0,1,33003 +pos,POS-C013643,CNC(=O)NCC(=O)NCC1CCN(CC(O)c2ccccc2)CC1,train,8,0,1,236982 +pos,POS-C013644,CNC(=O)NCCC(=O)Nc1ccc(-n2ncc3ccccc32)cc1,train,5,0,1,214969 +pos,POS-C013645,CNC(=O)Nc1cc(Oc2cncc(C)c2)c(-c2ccc(OCC(C)(C)O)nc2)cn1,train,8,0,1,340130 +pos,POS-C013647,CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(F)(F)F)C1=O,train,5,0,1,375392 +pos,POS-C013648,CNC(=O)Nc1cnc(N2CCCCC2C)c(C)c1,train,7,0,1,78013 +pos,POS-C013649,CNC(=O)O[C@H]1COc2ccc(N3CCN(C4COC4)CC3)cc2[C@@H]1NC(=O)c1ccc(F)cc1,train,24,0,1,550628 +pos,POS-C013657,CNC(=O)[C@H](CC(C)C)NC(=O)c1ccc(-c2ccco2)[nH]c1=O,train,5,0,1,183917 +pos,POS-C013658,CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)NO)CC(C)C,train,5,0,1,299447 +pos,POS-C013659,CNC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc3c(c2)OCO3)N1,train,5,0,1,280320 +pos,POS-C013660,CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4ccc(N)cc4)ncnc32)[C@H](O)[C@@H]1O,train,8,0,1,222575 +pos,POS-C013661,CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O,train,5,0,1,208725 +pos,POS-C013662,CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)[C@H](O)[C@@H]1O,train,4,0,1,213390 +pos,POS-C013663,CNC(=O)[C@]12CCOC[C@H]1CN(C(=O)NC1CCC(F)(F)C1)C2,train,5,0,1,112094 +pos,POS-C013665,CNC(=O)c1c(C)oc2cc(Oc3ncnc4cc(OC)c(OC)cc34)ccc12,train,11,0,1,541541 +pos,POS-C013667,CNC(=O)c1c(NC(=O)C2=COCCO2)sc2c1CCCC2,train,5,0,1,99676 +pos,POS-C013668,CNC(=O)c1c(NC(=O)c2ccc(-c3ccccc3)cc2)sc2c1CCN(C(=O)OC)C2,train,5,0,1,364794 +pos,POS-C013669,CNC(=O)c1cc(-c2c(F)cccc2F)nc2ccc(Cl)cc12,train,6,0,1,155943 +pos,POS-C013670,CNC(=O)c1cc(C#N)cc(C)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl,train,5,0,1,239096 +pos,POS-C013673,CNC(=O)c1cc(C(=O)c2ccc3nc(Nc4ccc(Cl)cc4)[nH]c3c2)ccn1,train,5,0,1,303331 +pos,POS-C013674,CNC(=O)c1cc(COc2nnc(Nc3ccc(Cl)cc3)c3ccoc23)ccn1,train,8,0,1,275213 +pos,POS-C013675,CNC(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl,train,5,0,1,199539 +pos,POS-C013678,CNC(=O)c1cc(NC(=O)CCn2cnnn2)ccc1Cl,train,5,0,1,25148 +pos,POS-C013680,CNC(=O)c1cc(OC2CCN(c3ncnc4[nH]ccc34)C2)ccn1,train,13,0,2,173364 +pos,POS-C013681,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc4ncccc4c3)c(F)c2)ccn1,train,4,0,1,497953 +pos,POS-C013682,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(F)(C(F)(F)F)C(F)(F)F)ccc3F)cc2)ccn1,train,5,0,1,546685 +pos,POS-C013683,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)cc[n+]1[O-],train,5,0,1,302739 +pos,POS-C013684,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1,train,45,0,1,485386 +pos,POS-C013687,CNC(=O)c1cc(Oc2ccc3nc(N[C@@H]4CCCC[C@H]4O)sc3c2)ccn1,train,5,0,1,287831 +pos,POS-C013688,CNC(=O)c1cc(S(=O)(=O)N(C)c2cccc(C)c2C)cn1C,train,5,0,1,145710 +pos,POS-C013689,CNC(=O)c1cc(S(=O)(=O)N2CC(CO)C2)cn1C,train,5,0,1,17994 +pos,POS-C013690,CNC(=O)c1cc2c(Oc3ccc(Br)cc3)cncc2s1,train,7,0,1,455875 +pos,POS-C013692,CNC(=O)c1cc2cc(NC(=O)C3CCN(C4CC4)CC3)ccc2[nH]1,train,7,0,1,265075 +pos,POS-C013693,CNC(=O)c1cc2cc(NC(=O)Cc3c[nH]c4ccccc34)ccc2[nH]1,train,5,0,1,278173 +pos,POS-C013695,CNC(=O)c1ccc(-c2cc(Cl)cc(Cl)c2Cl)c(N)n1,train,5,0,1,35836 +pos,POS-C013696,CNC(=O)c1ccc(-c2cnc3cnc(-c4ccccc4)cn23)cc1,train,5,0,1,275631 +pos,POS-C013697,CNC(=O)c1ccc(-c2cnc3cnc(C(=O)N(C)c4ccc(Cl)cc4)cn23)cc1,train,5,0,1,329023 +pos,POS-C013698,CNC(=O)c1ccc(-c2cnc3ncc(Cc4ccc5ncccc5c4)n3n2)cc1F,train,16,0,1,347902 +pos,POS-C013700,CNC(=O)c1ccc(C(=O)N2CCN(C)CC2c2ccccc2)cn1,train,8,0,1,259953 +pos,POS-C013701,CNC(=O)c1ccc(C(=O)N2CCN(Cc3cc(C)no3)CC2)cn1,train,8,0,1,525733 +pos,POS-C013702,CNC(=O)c1ccc(C(=O)N2CCOCC23CC3)cn1,train,5,0,1,68976 +pos,POS-C013703,CNC(=O)c1ccc(C(=O)O)cn1,train,8,0,1,438347 +pos,POS-C013704,CNC(=O)c1ccc(C)c(-n2c(C)cc(OCc3ccc(F)cc3F)c(Br)c2=O)c1,train,15,0,1,329801 +pos,POS-C013706,CNC(=O)c1ccc(C)c(NC(=O)c2cn(C)nc2C(F)F)c1,train,8,0,1,92503 +pos,POS-C013709,CNC(=O)c1ccc(Cl)c(NC(=O)C2CC2)c1,train,5,0,1,25014 +pos,POS-C013710,CNC(=O)c1ccc(N2C(=S)N(c3cnc(C#N)c(C(F)(F)F)c3)C(=O)C23CCC3)cc1F,train,3,0,1,302883 +pos,POS-C013712,CNC(=O)c1ccc(NC(=O)C(C)c2ccc(C(F)(F)F)cc2)nc1,train,8,0,1,163946 +pos,POS-C013713,CNC(=O)c1ccc(NC(=O)C(N)COC)c(C)c1,train,5,0,1,50183 +pos,POS-C013716,CNC(=O)c1ccc(NC(=O)N2CCCC2(C)Cc2ccccc2)nn1,train,8,0,1,535243 +pos,POS-C013718,CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3nccnc3N(C)S(C)(=O)=O)n2)cc1,train,13,0,1,284337 +pos,POS-C013719,CNC(=O)c1ccc(OC)c(NC(=O)CNC(=O)CNC(C)=O)c1,train,5,0,1,106907 +pos,POS-C013722,CNC(=O)c1ccc2c(C(=Nc3cccc(CN(C)C)c3)c3ccccc3)c(O)[nH]c2c1,train,42,0,1,385349 +pos,POS-C013723,CNC(=O)c1ccc2c(c1)ncn2-c1ccc(CC(=O)OC(C)(C)C)cc1,train,6,0,1,315704 +pos,POS-C013725,CNC(=O)c1cccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)c1,train,4,0,1,380245 +pos,POS-C013726,CNC(=O)c1cccc(C(=O)N2CCC(C3CCOCC3)C2)c1,train,5,0,1,230800 +pos,POS-C013730,CNC(=O)c1cccc(CCNC(=O)c2cccc3c2CCOC3)c1,train,5,0,1,483149 +pos,POS-C013731,CNC(=O)c1cccc(N2CC(O)=C(c3nc4ccccc4[nH]3)C2=N)c1,train,7,0,1,244088 +pos,POS-C013733,CNC(=O)c1cccc(NC(=O)C2CC(=O)N(c3ccc(F)c(C)c3)C2)c1,train,5,0,1,281908 +pos,POS-C013734,CNC(=O)c1cccc(NC(=O)C2CCOc3ccccc32)c1,train,8,0,1,210125 +pos,POS-C013735,CNC(=O)c1cccc(NC(=O)CC2(n3cccc3)CCOCC2)c1,train,8,0,1,262276 +pos,POS-C013736,CNC(=O)c1cccc(NC(=O)CC2OCCc3ccccc32)c1,train,5,0,1,252567 +pos,POS-C013738,CNC(=O)c1cccc(NC(=O)[C@H](N)CCSC)c1,train,5,0,1,452549 +pos,POS-C013740,CNC(=O)c1cccc(NC(=O)c2nc(-c3ccccc3)oc2C2CC2)c1,train,16,0,1,541499 +pos,POS-C013742,CNC(=O)c1cccc(S(=O)(=O)N2CCNC(=O)C2)c1,train,5,0,1,27905 +pos,POS-C013744,CNC(=O)c1ccccc1Nc1cc(Nc2ccc(N3CCOCC3)cc2OC)ncc1C(F)(F)F,train,32,0,1,377021 +pos,POS-C013746,CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2OC)ncc1Cl,train,5,0,1,354453 +pos,POS-C013749,CNC(=O)c1cccnc1,train,8,0,1,433727 +pos,POS-C013750,CNC(=O)c1ccn(C2CCCN(c3ccncc3C(N)=O)C2)n1,train,8,0,1,144353 +pos,POS-C013751,CNC(=O)c1ccsc1NC(=O)Cc1ccc(C)cc1C,train,5,0,1,134806 +pos,POS-C013753,CNC(=O)c1ccsc1NC(=O)c1cc2ccccc2cc1OC,train,8,0,1,204299 +pos,POS-C013754,CNC(=O)c1cn(C[C@H](F)CCc2ccc(NC(=O)Cc3cc(OC4CC(F)(F)C4)cc(C)n3)nn2)nn1,train,8,0,1,367917 +pos,POS-C013755,CNC(=O)c1cn(Cc2cc(F)cc(F)c2)c2cc(C(C)(C)C)ccc2c1=O,train,5,0,1,333576 +pos,POS-C013756,CNC(=O)c1cnn(-c2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1,train,13,0,1,101576 +pos,POS-C013759,CNC(=O)c1nc(C)c(C)c(N2CC[C@@H](NCc3nn(C)c4c3COCC4)C2)n1,train,8,0,1,300585 +pos,POS-C013760,CNC(=O)c1nn(C)c2c1C(C)(C)Cc1cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc1-2,train,5,0,1,381258 +pos,POS-C013764,CNC(=S)N(Cc1ccc(OC)cc1)C1CC(=O)N(c2ccc(Cl)cc2)C1=O,train,3,0,1,281445 +pos,POS-C013765,CNC(=S)N/N=C/c1cc(Br)c(OCc2ccncc2)c(OC)c1,train,5,0,1,129320 +pos,POS-C013766,CNC(C(=O)O)c1cc(F)ccc1F,train,5,0,1,446083 +pos,POS-C013767,CNC(C(=O)O)c1ccc(C(F)(F)F)cc1,train,8,0,1,108 +pos,POS-C013768,CNC(C(=O)O)c1ccc(F)cc1,train,5,0,1,439440 +pos,POS-C013769,CNC(C(=O)O)c1ccc(F)cc1F,train,5,0,1,446070 +pos,POS-C013770,CNC(C(=O)O)c1ccccc1,train,8,0,1,440325 +pos,POS-C013771,CNC(C(=O)O)c1ccccc1C(F)(F)F,train,5,0,1,129 +pos,POS-C013772,CNC(C(=O)O)c1ccccc1Cl,train,8,0,1,439321 +pos,POS-C013775,CNC(C)Cc1ccccc1Sc1ccc(OC)c(OC)c1,train,16,0,2,229663 +pos,POS-C013776,CNC(C)Cc1noc(-c2ccc(-c3ccccc3)nc2C)n1,train,8,0,1,218324 +pos,POS-C013778,CNC(C)Cc1noc(-c2cnc(-c3ccc4c(c3)OCO4)s2)n1,train,8,0,1,128437 +pos,POS-C013779,CNC(C)Cc1noc(-c2oc3c(ccc4ccccc43)c2C)n1,train,8,0,1,249080 +pos,POS-C013780,CNC(C)c1cn(-c2ccc(Cl)cc2C)nn1,train,5,0,1,27473 +pos,POS-C013782,CNC1(C(=O)O)CCOC1,train,5,0,1,428681 +pos,POS-C013784,CNC1(C)C2CCC(C2)C1(C)C,train,13,0,1,19232 +pos,POS-C013785,CNC1(CC(=O)O)CCCCC1,train,8,0,1,443347 +pos,POS-C013787,CNC1(CNc2nccn3nnnc23)CCCCC1,train,7,0,1,32282 +pos,POS-C013788,CNC1(c2ccc(OC)cc2)Oc2ccccc2C(C#Cc2ccccc2)=C1C,train,5,0,1,383948 +pos,POS-C013789,CNC1CCC(N(Cc2cccc(-c3ccncc3)c2)C(=O)c2sc3ccccc3c2Cl)CC1,train,10,0,1,398350 +pos,POS-C013791,CNC1CCCN(C(=O)c2c[nH]cc2-c2ccc(Cl)s2)C1,train,8,0,1,98447 +pos,POS-C013793,CNC1CCCN(C(=O)c2cc3sc(Nc4ccccc4)nc3s2)C1,train,8,0,1,219621 +pos,POS-C013795,CNCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O)C(C)C)C(C)C,train,3,0,1,421012 +pos,POS-C013796,CNCC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O,train,5,0,1,72038 +pos,POS-C013797,CNCC(=O)Nc1ccc2c(c1)OCCO2,train,5,0,1,15690 +pos,POS-C013798,CNCC(O)c1ccc(O)c(O)c1,train,5,0,1,442241 +pos,POS-C013799,CNCC(O)c1ccc(O)cc1,train,5,0,1,441980 +pos,POS-C013800,CNCC/C=C/c1cccnc1,train,5,0,1,4307 +pos,POS-C013801,CNCC1CCCN1C(=O)CCc1cc(C)on1,train,8,0,1,51890 +pos,POS-C013802,CNCCC(=O)N1CCc2cc(OC)c(OC)cc2C1,train,8,0,1,110230 +pos,POS-C013804,CNCCC=C1c2ccccc2CCc2ccccc21,train,18,0,1,479669 +pos,POS-C013805,CNCCCC(=O)NC(C)c1cccc(NC(C)=O)c1,train,8,0,1,112291 +pos,POS-C013806,CNCCCC12CCC(c3ccccc31)c1ccccc12,train,16,0,1,539617 +pos,POS-C013809,CNCCCN1c2ccccc2CCc2ccccc21,train,13,0,1,475127 +pos,POS-C013810,CNCCCOc1cc(F)c(-c2c(Cl)nc3ncnn3c2N[C@@H](C)C(F)(F)F)c(F)c1,train,16,0,1,208691 +pos,POS-C013811,CNCCN(C)C(=O)c1cn[nH]c1-c1ccc(OC)cc1,train,8,0,1,459696 +pos,POS-C013812,CNCCN(C)Cc1cn[nH]c1-c1ccc(OC2CC(OCCC3CCOCC3)C2)cc1,train,8,0,1,382696 +pos,POS-C013814,CNCCOc1ccccc1C(C)(C)Nc1nccn(-c2cc(C(=O)NC3CC3)ccc2C)c1=O,train,5,0,1,552484 +pos,POS-C013816,CNCC[C@@H](Oc1ccccc1C)c1ccccc1,train,32,0,1,185160 +pos,POS-C013817,CNCC[C@H](Oc1cccc2ccccc12)c1cccs1,train,10,0,1,215878 +pos,POS-C013818,CNCCc1ccc(O)cc1,train,5,0,1,441924 +pos,POS-C013819,CNCCc1ccc(OC)c(Cc2cc(CCNC)cc(Cc3cc(CCNC)ccc3OC)c2OC)c1,train,4,0,1,411579 +pos,POS-C013820,CNCCc1ccccc1C(=O)Nc1ccc2c(c1)CCC(=O)N2,train,8,0,1,255808 +pos,POS-C013821,CNCCc1ccccn1,train,34,0,1,435736 +pos,POS-C013823,CNC[C@@H](O)COc1ccc(Cl)c(-c2nc(-c3c(C)noc3C)c(C)c(N3CC4(CCN(C(=O)OC)CC4)C3)n2)c1,train,2,0,1,403791 +pos,POS-C013825,CNC[C@@H]1OCCc2ccsc21,train,5,0,1,502488 +pos,POS-C013826,CNC[C@H](N)C(=O)O,train,5,0,1,424547 +pos,POS-C013827,CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,train,5,0,1,432204 +pos,POS-C013829,CNCc1c(C)cc(C(=O)Nc2cn[nH]c2C(=O)NC2CC2)cc1C,train,8,0,1,229240 +pos,POS-C013830,CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1,train,23,0,1,522617 +pos,POS-C013831,CNCc1cc(Oc2ccc3c(ccn3C(=O)Nc3cc(C(F)(F)F)n(C)n3)c2)ncn1,train,8,0,1,481738 +pos,POS-C013833,CNCc1ccc(C(=O)O)cc1,train,8,0,1,440304 +pos,POS-C013834,CNCc1ccc(C)c(NC(=O)c2ccc(Nc3nc(-c4ccccc4)c4ccccc4n3)cc2)c1,train,15,0,1,405491 +pos,POS-C013835,CNCc1cccc(NC(=O)C2COc3ccccc3C2)c1,train,8,0,1,217046 +pos,POS-C013836,CNCc1ccccc1,train,5,0,1,435286 +pos,POS-C013837,CNCc1ccccc1-c1csc([C@@H](C)Nc2nc(C)nc3cc(OC)c(OC)cc23)c1,train,4,0,1,378876 +pos,POS-C013840,CNS(=O)(=O)C1CCN(C(=O)NC2COc3c(C)cccc3C2)CC1,train,5,0,1,194778 +pos,POS-C013841,CNS(=O)(=O)C1CCN(C(=O)Nc2cnn(C)c2C(F)F)C1,train,5,0,1,17819 +pos,POS-C013843,CNS(=O)(=O)C1CCN(Cc2nnc(-c3ccc(Cl)cc3)n2C)CC1,train,8,0,1,520545 +pos,POS-C013844,CNS(=O)(=O)C1CCN(S(=O)(=O)c2cccc3c2OCC3)CC1,train,5,0,1,75635 +pos,POS-C013845,CNS(=O)(=O)CC(=O)Nc1ccc(-n2ncc3ccccc32)cc1,train,5,0,1,128427 +pos,POS-C013846,CNS(=O)(=O)CC1CCC(N(C)c2ncnc3[nH]ccc23)CC1,train,21,0,1,515061 +pos,POS-C013847,CNS(=O)(=O)CCc1ccc2[nH]cc(C3CCN(C)CC3)c2c1,train,13,0,1,471120 +pos,POS-C013848,CNS(=O)(=O)CCn1cc(-c2ccc(OC)cc2Cl)nn1,train,8,0,1,505841 +pos,POS-C013849,CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1,train,16,0,1,511312 +pos,POS-C013851,CNS(=O)(=O)N1CCCc2ccccc2CC1,train,5,0,1,31292 +pos,POS-C013852,CNS(=O)(=O)N1CCN(C(=O)Cc2c[nH]c3ncccc23)CC1,train,8,0,1,74250 +pos,POS-C013853,CNS(=O)(=O)N1CCN(C(=O)Cn2ncn(C)c2=O)CC1,train,5,0,1,5919 +pos,POS-C013854,CNS(=O)(=O)N1CCN(C(=O)c2ccn(C3CCCC3)n2)CC1,train,5,0,1,78878 +pos,POS-C013856,CNS(=O)(=O)N1Cc2ccccc2CC1C(=O)N1CCCC1,train,5,0,1,108690 +pos,POS-C013857,CNS(=O)(=O)Nc1nccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1F,train,5,0,1,485816 +pos,POS-C013859,CNS(=O)(=O)c1cc(C(=O)N2CCc3c(Cl)cc(Cl)cc3C2)c(C)o1,train,5,0,1,125386 +pos,POS-C013860,CNS(=O)(=O)c1ccc(C(=O)N2CCOCC23CC3)cn1,train,5,0,1,47178 +pos,POS-C013861,CNS(=O)(=O)c1ccc(CNc2ccc3nnc(-c4ccccc4F)n3n2)cc1,train,12,0,1,243578 +pos,POS-C013862,CNS(=O)(=O)c1ccc(N2CC(C(=O)O)CC2=O)cc1,train,5,0,1,26889 +pos,POS-C013863,CNS(=O)(=O)c1ccc(NC(=O)C2CC3C=CC2C3)cc1,train,5,0,1,99376 +pos,POS-C013864,CNS(=O)(=O)c1cccc(C(C)NC(=O)c2cn[nH]c2-c2ccccc2F)c1,train,5,0,1,533387 +pos,POS-C013865,CNS(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2OC)ncc1Br,train,9,0,1,357376 +pos,POS-C013867,CNS(=O)(=O)c1cccnc1Nc1cccc(C(C)C)c1,train,16,0,2,102867 +pos,POS-C013868,CNS(=O)(=O)c1csc(C(=O)N2CCc3cccc(C)c32)c1,train,5,0,1,93616 +pos,POS-C013869,CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCCCCCCNC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C1CCCCC1)C(c1ccccc1)c1ccccc1)C(c1ccccc1)c1ccccc1)C1CCCCC1,train,11,0,1,501031 +pos,POS-C013870,CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)OC)C(c1ccccc1)c1ccccc1)C1CCCCC1,train,8,0,1,413276 +pos,POS-C013872,CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1sc(-c2ncco2)nc1-c1ccccc1)C1CCCCC1,train,5,0,1,403517 +pos,POS-C013873,CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1)C1CCCCC1,train,8,0,1,381807 +pos,POS-C013874,CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2ccc(F)cc2)cs1)C1CCCCC1,train,8,0,1,388472 +pos,POS-C013876,CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CC(C)C)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O,train,4,0,1,411428 +pos,POS-C013877,CN[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,train,5,0,1,449855 +pos,POS-C013878,CN[C@@H]1CCN(c2cc(NCC3CC3)nc(N)n2)C1,train,8,0,1,53209 +pos,POS-C013879,CN[C@@H]1CCc2[nH]c3ccc(C(N)=O)cc3c2C1,train,8,0,1,68627 +pos,POS-C013881,CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4,train,8,0,1,398094 +pos,POS-C013882,CN[C@@H]1Cc2cccc3[nH]c(=O)n(c23)C1,train,5,0,1,14295 +pos,POS-C013883,CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3OC(CN)=CC[C@H]3N)[C@@H](N)C[C@H]2N)OC[C@]1(C)O,train,5,0,1,273398 +pos,POS-C013884,CN[C@@H]1[C@@H](O[C@H]2O[C@H](CO)[C@@H](N)[C@H](O)[C@H]2O)O[C@H]2C[C@@H](N)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](N)C[C@@H]3N)O[C@@H]2[C@@H]1O,train,5,0,1,327791 +pos,POS-C013886,CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](N=C(N)N)[C@@H](O)[C@@H]3N=C(N)N)O[C@@H](C)[C@]2(O)CO)O[C@@H](CO)[C@H](O)[C@H]1O,train,5,0,1,327822 +pos,POS-C013887,CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1,train,22,0,1,396962 +pos,POS-C013888,CN[C@H](CC(=O)O)C(=O)O,train,5,0,1,427921 +pos,POS-C013889,CN[C@H](CNC(=O)N1CCC[C@@H]([C@@H](OCCNC(=O)OC)c2cccc(Cl)c2)C1)C[C@H]1CCCOC1,train,15,0,1,389842 +pos,POS-C013890,CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21,train,13,0,1,166007 +pos,POS-C013892,CN[C@H]1CN(Cc2ccccc2)CC[C@H]1C,train,16,0,1,77748 +pos,POS-C013894,CN[C@H]1C[C@@H](N)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H]3OC4(O[C@H]23)O[C@H]([C@@H](N)CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H]1O,train,5,0,1,302319 +pos,POS-C013895,CNc1c(C(=O)NCCc2ccccc2N2CCOCC2)sc2nccnc12,train,8,0,1,290578 +pos,POS-C013896,CNc1cc(-c2cccc(Cl)c2Cl)nc(N)n1,train,6,0,1,447631 +pos,POS-C013897,CNc1cc(=O)n(C2CC2)c(=O)n1-c1ccc(I)cc1F,train,8,0,1,59376 +pos,POS-C013899,CNc1cc(C(=O)N2CCCC2)c2ccccc2n1,train,7,0,1,458281 +pos,POS-C013900,CNc1cc(C(=O)O)c2ccccc2n1,train,5,0,1,503640 +pos,POS-C013901,CNc1cc(C)nc2c(-c3ccccc3)c(C(F)(F)F)nn12,train,6,0,1,85765 +pos,POS-C013902,CNc1cc(Nc2cccn(-c3ccccn3)c2=O)nn2c(C(=O)N[C@@H]3C[C@@H]3F)cnc12,train,8,0,1,306871 +pos,POS-C013903,CNc1cc2c(Nc3cccc(Br)c3)ncnc2cn1,train,5,0,1,453349 +pos,POS-C013908,CNc1ccc(C(=O)O)cc1F,train,5,0,1,502303 +pos,POS-C013909,CNc1ccc(C(F)(F)F)cc1C(=O)NC1(C)CCOC1,train,8,0,1,68200 +pos,POS-C013910,CNc1ccc(Cl)c(C(=O)NC2CCN(C(=O)c3ccncc3)CC2)c1,train,5,0,1,254963 +pos,POS-C013911,CNc1ccc(F)cc1C(=O)O,train,8,0,1,502325 +pos,POS-C013914,CNc1ccc(NC(=O)c2sc(C)nc2C)cn1,train,8,0,1,27111 +pos,POS-C013916,CNc1ccc2oc(C[C@H]3O[C@@]4(CC[C@H]3C)O[C@H]([C@H](C)C(=O)c3ccc[nH]3)[C@H](C)C[C@H]4C)nc2c1C(=O)O,train,8,0,1,403800 +pos,POS-C013917,CNc1cccc(-c2cn(Cc3cc(C(F)(F)F)nn3C)nn2)c1,train,8,0,1,90027 +pos,POS-C013920,CNc1ccccc1C(=O)N(C)C1CCS(=O)(=O)C1,train,5,0,1,48922 +pos,POS-C013921,CNc1ccccc1C(=O)N1CCC(C(=O)N2CCOCC2)CC1,train,8,0,1,233208 +pos,POS-C013922,CNc1ccccc1C(=O)N1CCC(N2CCNC2=O)CC1,train,7,0,1,148973 +pos,POS-C013923,CNc1ccccc1C(=O)N1CCCC(c2nncn2C(C)C)C1,train,5,0,1,233580 +pos,POS-C013924,CNc1ccccc1C(=O)N1CCN(C(=O)C2CCCO2)CC1,train,8,0,1,190120 +pos,POS-C013926,CNc1ccccc1C(=O)OC1OC(C)C(O)C(O)C1O,train,5,0,1,74888 +pos,POS-C013927,CNc1cnc(C(=O)O)cn1,train,8,0,1,430140 +pos,POS-C013929,CNc1nc(-c2ccc3c(N)n[nH]c3c2)cc(N2C[C@@H](C(=O)NC3CCCCC3)CC[C@H]2C)n1,train,6,0,1,381843 +pos,POS-C013932,CNc1nc(-c2ccccc2)c(-c2ncc(C)c(OC)c2C)s1,train,15,0,1,214115 +pos,POS-C013933,CNc1nc(=O)c2[nH]cnc2[nH]1,train,5,0,1,501001 +pos,POS-C013934,CNc1nc(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1,train,5,0,1,16746 +pos,POS-C013935,CNc1nc(C(=O)N2CCN(c3cccc(C)c3C)CC2)cs1,train,8,0,1,470040 +pos,POS-C013936,CNc1nc(C(=O)O)cs1,train,4,0,1,427594 +pos,POS-C013937,CNc1nc(C)c(-c2nc(Nc3cccc(S(N)(=O)=O)c3)ncc2F)s1,train,8,0,1,512935 +pos,POS-C013938,CNc1nc(C)c(-c2nc3ccccc3c(=O)n2-c2ccc(C(C)=O)cc2)s1,train,7,0,1,485865 +pos,POS-C013940,CNc1nc(C)cc(C(=O)N2CCCCc3c(OC)cccc32)n1,train,8,0,1,225266 +pos,POS-C013941,CNc1nc(C)cc(C(=O)N2CCN(c3ccccn3)CC2)n1,train,8,0,1,463227 +pos,POS-C013942,CNc1nc(C)cc(C(=O)NCC2CCCO2)n1,train,8,0,1,31584 +pos,POS-C013943,CNc1nc(C)cc(C(=O)O)n1,train,8,0,1,434328 +pos,POS-C013944,CNc1nc(C)nc(N[C@H]2CCC[C@@H](C(=O)NCc3ccc(C#N)cc3C(F)(F)F)C2)n1,train,24,0,1,317144 +pos,POS-C013945,CNc1nc(NC2CCN(Cc3ccc4c(cc(C#N)n4CC45CC(NC=O)(C4)C5)c3C)CC2)c2cc(CC(F)(F)F)sc2n1,train,4,0,1,554360 +pos,POS-C013946,CNc1nc(NCc2ccc(NS(C)(=O)=O)cc2Cl)cc(-c2ccccn2)n1,train,8,0,1,212721 +pos,POS-C013947,CNc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2OC)nc2[nH]cc(Cl)c12,train,8,0,1,479571 +pos,POS-C013948,CNc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2OC)ncc1Cl,train,5,0,1,178746 +pos,POS-C013949,CNc1nc(Nc2ccc(C)c(Cl)c2)c2nccnc2n1,train,5,0,1,59139 +pos,POS-C013950,CNc1nc(Nc2cn(C(C)(C)C#N)nc2C)ncc1C(F)(F)F,train,5,0,1,65909 +pos,POS-C013953,CNc1ncc(-c2ccc3c(=O)c(C(=O)O)cn(C4CC4)c3c2C)cc1C,train,12,0,1,311210 +pos,POS-C013955,CNc1ncc(-c2nnnn2-c2ccccc2)c(CN(C)C)n1,train,8,0,1,101497 +pos,POS-C013956,CNc1ncc(C(=O)N2CCCC(N3CCCC3)CC2)s1,train,8,0,1,113974 +pos,POS-C013957,CNc1ncc(C(=O)NCc2cccc(OC)c2)s1,train,8,0,1,43481 +pos,POS-C013958,CNc1ncc(C(=O)O)s1,train,5,0,1,427598 +pos,POS-C013960,CNc1ncc2cc(-c3cc(NC(=O)NCCC(C)(C)C)c(F)cc3C)c(C)nc2n1,train,7,0,1,358620 +pos,POS-C013962,CNc1nccc(CN(C2CCC(N)CC2)S(=O)(=O)c2ccc(S(=O)(=O)N(Cc3ccc(Cl)cc3)C3CCCC3)cc2)n1,train,10,0,1,553871 +pos,POS-C013963,CNc1ncnc2c1cnn2-c1cccc(Br)c1,train,5,0,1,21465 +pos,POS-C013965,CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,train,16,0,1,16666 +pos,POS-C013966,CNc1ncnc2cc(C(=O)N3CCN(CC(=O)N4CCCCC4)CC3)ccc12,train,8,0,1,324563 +pos,POS-C013968,CNc1nn2c(C)c(N(C)C)c(C)nc2c1S(=O)(=O)c1ccccc1,train,8,0,1,184848 +pos,POS-C013969,CNc1nnc(SCc2ccccc2)s1,train,5,0,1,1594 +pos,POS-C013970,CNc1snc(C)c1C(=O)N1CCC(Cc2ccc(F)cc2)C1,train,8,0,1,179447 +pos,POS-C013971,CNc1snc(C)c1C(=O)O,train,8,0,1,430625 +pos,POS-C013972,CO/C=C(/C(=O)OC)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1,train,5,0,1,328784 +pos,POS-C013973,CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nc(C)c(CC(=O)O)s3)CS[C@H]12)c1csc(N)n1,train,8,0,1,283709 +pos,POS-C013974,CO/N=C(/C(=O)OC)c1ccccc1CO/N=C(\C)c1cccc(C(F)(F)F)c1,train,8,0,1,279595 +pos,POS-C013975,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(/C=C\c3scnc3C)CS[C@H]12)c1csc(N)n1,train,8,0,1,247584 +pos,POS-C013976,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1,train,21,0,1,462295 +pos,POS-C013977,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC(=O)c3ccco3)CS[C@H]12)c1csc(N)n1,train,13,0,1,533119 +pos,POS-C013978,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nc(C)c(CC(=O)O)s3)CS[C@H]12)c1csc(N)n1,train,13,0,1,283688 +pos,POS-C013979,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]12)c1csc(N)n1,train,13,0,1,462340 +pos,POS-C013980,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cn3ccc(=N)n3CCO)CS[C@H]12)c1csc(N)n1,train,5,0,1,260845 +pos,POS-C013982,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(/C=C\c3scnc3C)CS[C@H]12)c1csc(N)n1,train,13,0,1,495139 +pos,POS-C013983,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(C)CS[C@H]12)c1csc(N)n1,train,13,0,1,295712 +pos,POS-C013984,CO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1CN,train,13,0,1,216901 +pos,POS-C013987,COC(/C=C/CC/C=C/C(=O)O)C(O)C(C)C(O)/C(C)=C/C(C)C(=O)CCCC1CC(=O)NC(=O)C1,train,5,0,1,396736 +pos,POS-C013988,COC(=O)/C(=C/c1cnc(C)n1Cc1ccccc1)CC(=O)O,train,8,0,1,171681 +pos,POS-C013990,COC(=O)/C=C/C12COC(C)(C)C1C(O)C(OC(C)=O)C1(C)C2CCC2(C)C(c3ccoc3)OC(=O)C3OC321,train,2,0,1,403534 +pos,POS-C013994,COC(=O)C(C)(C)CNC(=O)CCCN,train,5,0,1,6054 +pos,POS-C013995,COC(=O)C(C)(C)CS(=O)(=O)N1CC(C)CCCC1C,train,8,0,1,80024 +pos,POS-C013996,COC(=O)C(C)(Cn1cnc2ccccc21)NC(=O)Cn1cccn1,train,8,0,1,468662 +pos,POS-C013997,COC(=O)C(C)CN(CCNC(C)=O)C(=O)c1ccc(C(F)(F)F)cc1,train,5,0,1,525397 +pos,POS-C014002,COC(=O)C(C)Sc1ccc2nnc(-c3ccc(Cl)cc3)n2n1,train,10,0,2,85299 +pos,POS-C014003,COC(=O)C(C)Sc1nc2c([nH]c3ccccc32)c(=O)n1C,train,5,0,1,90793 +pos,POS-C014005,COC(=O)C(C)Sc1nc2c(c(=O)n1-c1ccc(OC(F)(F)F)cc1)SCC2,train,5,0,1,161731 +pos,POS-C014006,COC(=O)C(C)n1c(CN2CCOCC2)nc2c1c(=O)[nH]c(=O)n2C,train,8,0,1,514663 +pos,POS-C014007,COC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)c1ccc(C(C)(C)C)cc1,train,8,0,1,372627 +pos,POS-C014008,COC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)c1ccc(OC)cc1,train,8,0,1,488837 +pos,POS-C014009,COC(=O)C(CC(C)C)NC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1,train,5,0,1,395801 +pos,POS-C014010,COC(=O)C(CC(C)C)NC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C)cc1,train,5,0,1,494242 +pos,POS-C014012,COC(=O)C(CC(C)C)NC(=O)CCCNC(=O)c1ccc(C(C)(C)C)cc1,train,8,0,1,546581 +pos,POS-C014013,COC(=O)C(CC(C)C)NC(=O)CCCNC(=O)c1ccc(OC)cc1,train,8,0,1,536661 +pos,POS-C014014,COC(=O)C(CC(C)C)NC(=O)CCNC(=O)c1ccc(C(C)(C)C)cc1,train,8,0,1,326690 +pos,POS-C014016,COC(=O)C(CC(C)C)NC(=O)CCNC(=O)c1ccc(OC)cc1,train,5,0,1,235062 +pos,POS-C014017,COC(=O)C(CC(C)C)NC(=O)CCNC(=O)c1ccc([N+](=O)[O-])cc1,train,5,0,1,190660 +pos,POS-C014018,COC(=O)C(CC(C)C)NC(=O)CCNC(=O)c1cccc(OC)c1,train,5,0,1,235047 +pos,POS-C014019,COC(=O)C(CC(C)C)NC(=O)c1cc(OC)c(OC)c(OC)c1,train,8,0,1,195325 +pos,POS-C014020,COC(=O)C(CC(C)C)NC(=O)c1nc(SCc2ccc(F)cc2)ncc1Cl,train,5,0,1,254807 +pos,POS-C014021,COC(=O)C(CC1(O)c2ccccc2N2C(=O)C(C)(C)N(O)C21)n1cnc2ccccc2c1=O,train,16,0,1,365835 +pos,POS-C014022,COC(=O)C(CC1(O)c2ccccc2N2C(=O)C(CC(C)C)NC21)n1cnc2ccccc2c1=O,train,8,0,1,386391 +pos,POS-C014023,COC(=O)C(CC1(OC(=O)C(C)C)c2ccccc2N2C(=O)C(C)(C)N(O)C21)n1cnc2ccccc2c1=O,train,8,0,1,398836 +pos,POS-C014024,COC(=O)C(CCCCN1C(=O)C2C3C=CC(C3)C2C1=O)N1C(=O)C2C3C=CC(C3)C2C1=O,train,5,0,1,378820 +pos,POS-C014026,COC(=O)C(CCSC)NC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C)cc1,train,5,0,1,357715 +pos,POS-C014029,COC(=O)C(CO)C(O)CCCCC(C)C/C(C)=C/C(C)=C/C(=O)O,train,5,0,1,272976 +pos,POS-C014030,COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C1CC(=O)N(Cc2ccc(Cl)cc2)C1,train,5,0,1,365185 +pos,POS-C014031,COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C1CC(=O)N(c2ccc(F)cc2)C1,train,5,0,1,350789 +pos,POS-C014032,COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C1CC(=O)N(c2ccccc2F)C1,train,5,0,1,350794 +pos,POS-C014033,COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)COc1ccc(Br)cc1,train,5,0,1,278999 +pos,POS-C014034,COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)COc1ccc(Cl)cc1Cl,train,5,0,1,277112 +pos,POS-C014036,COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1c(C)cc(C)cc1C,train,5,0,1,337623 +pos,POS-C014038,COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1ccccc1OC,train,5,0,1,282642 +pos,POS-C014039,COC(=O)C(Cc1cc(=O)[nH]c2ccccc12)NC(=O)c1ccc(Cl)cc1,train,8,0,1,276201 +pos,POS-C014041,COC(=O)C(Cc1cccc(N)c1)NC(=O)OC(C)(C)C,train,5,0,1,110560 +pos,POS-C014042,COC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)c1ccc(C(C)(C)C)cc1,train,8,0,1,395806 +pos,POS-C014043,COC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)c1ccc(Cl)cc1,train,5,0,1,356609 +pos,POS-C014044,COC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)c1ccc(OC)cc1,train,8,0,1,370201 +pos,POS-C014045,COC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)C12CC3CC(CC(C3)C1)C2,train,8,0,1,406504 +pos,POS-C014046,COC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C)cc1,train,8,0,1,392310 +pos,POS-C014047,COC(=O)C(Cc1ccccc1)NC(=O)CCCNC(=O)c1cccc(OC)c1,train,8,0,1,545893 +pos,POS-C014048,COC(=O)C(Cc1ccccc1)NC(=O)CCNC(=O)c1ccc(C(C)(C)C)cc1,train,8,0,1,494247 +pos,POS-C014050,COC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)c1ccc(C)cc1,train,5,0,1,483420 +pos,POS-C014055,COC(=O)C(Cc1ccccc1)NC(=O)c1cc2occc2n1Cc1ccccc1F,train,5,0,1,548606 +pos,POS-C014056,COC(=O)C(Cc1ccccc1)NC(=O)c1ccccc1,train,8,0,1,169434 +pos,POS-C014058,COC(=O)C(Cc1ccccc1)NC(=O)c1cnn2c1OCCC2,train,5,0,1,176476 +pos,POS-C014060,COC(=O)C(NC(=O)C(C)CN)C(C)C,train,5,0,1,6059 +pos,POS-C014061,COC(=O)C(NC(=O)C(C)O)C(C)C,train,5,0,1,443406 +pos,POS-C014063,COC(=O)C(NC(=O)COc1ccccc1)(Nc1nc(C)cs1)C(F)(F)F,train,7,0,1,126229 +pos,POS-C014066,COC(=O)C(O)(c1ccccc1)C1C(=O)N(C)c2ccccc21,train,5,0,1,208296 +pos,POS-C014067,COC(=O)C(O)C1CCN(C(=O)c2cccc3c2oc(=O)n3C)CC1,train,8,0,1,180599 +pos,POS-C014068,COC(=O)C(O)CCn1cnc2c(N)ncnc21,train,5,0,1,3446 +pos,POS-C014071,COC(=O)C(Sc1nnc(N(C)C)s1)C1CC1,train,8,0,1,4947 +pos,POS-C014072,COC(=O)C(c1ccc(F)cc1)N(C)CCC1CCOCC1,train,8,0,1,470900 +pos,POS-C014073,COC(=O)C(c1ccccc1Cl)N1CCc2ccsc2C1,train,13,0,2,125925 +pos,POS-C014074,COC(=O)C(c1cccnc1)N1CCC(CO)(NCC2CC2)CC1,train,8,0,1,236014 +pos,POS-C014075,COC(=O)C1(C)CCC(OC(C)=O)C2(C)c3c(O)cc(C(C)C)cc3C(=O)C(OC(C)=O)C12,train,5,0,1,381403 +pos,POS-C014077,COC(=O)C1(CN2Cc3ccccc3OC(C)(C)C2)CC1,train,7,0,1,191718 +pos,POS-C014079,COC(=O)C1(NC(=O)C2C(C)(C)C2(C)C)CCOCC1,train,5,0,1,114591 +pos,POS-C014080,COC(=O)C1(Nc2ccccc2)CCN(Cc2ccccc2)CC1,train,8,0,1,292444 +pos,POS-C014082,COC(=O)C12C(=O)C(C)=C(O)C1(C)C(C)=CC1C3(CO)CCC(O)C(C)(C)C3CCC12C,train,5,0,1,389635 +pos,POS-C014083,COC(=O)C12C(=O)C(C)=C(O)C1(C)C(C)=CC1C34CCC(OC3=O)C(C)(C)C4CCC12C,train,8,0,1,388968 +pos,POS-C014084,COC(=O)C1=C(C(=O)OC)[C@@]2([C@@H](Cc3ccc(C)cc3)Nc3ccccc3)C=C[C@@H]1O2,train,8,0,1,376927 +pos,POS-C014085,COC(=O)C1=C(C)N(C)C(=S)NC1c1ccccc1Cl,train,8,0,1,62985 +pos,POS-C014087,COC(=O)C1=C(C)N=C2SCC(=O)N2C1c1ccccc1,train,5,0,1,87974 +pos,POS-C014089,COC(=O)C1=C(C)NC(=O)NC1c1ccc(Br)cc1,train,9,0,1,39148 +pos,POS-C014090,COC(=O)C1=C(C)NC(=O)NC1c1ccc(OCc2ccccc2)c(OC)c1,train,8,0,1,313325 +pos,POS-C014091,COC(=O)C1=C(C)NC(=S)NC1c1ccc(OC)c2ccccc12,train,8,0,1,210615 +pos,POS-C014092,COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)(C)CN(C)CCC(c2ccccc2)c2ccccc2)C1c1cccc([N+](=O)[O-])c1,train,16,0,1,415944 +pos,POS-C014093,COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc2nonc12,train,13,0,1,256544 +pos,POS-C014094,COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1,train,13,0,1,386859 +pos,POS-C014095,COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)C1c1cccc([N+](=O)[O-])c1,train,16,0,1,414985 +pos,POS-C014096,COC(=O)C1=C(C)NC(C)=C(C(=O)O[C@@H]2CCCN(Cc3ccccc3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1,train,16,0,1,399060 +pos,POS-C014097,COC(=O)C1=C(C)NC(C)=C(C(=O)O[C@H]2CCN(Cc3ccccc3)C2)[C@H]1c1cccc([N+](=O)[O-])c1,train,16,0,1,392744 +pos,POS-C014098,COC(=O)C1=C(C)NC(c2ncc(F)cc2F)=NC1c1ccc(F)cc1Cl,train,8,0,1,527141 +pos,POS-C014099,COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1cnn(C)c1C,train,8,0,1,267216 +pos,POS-C014100,COC(=O)C1=C(C)NC2=C(C(=O)CC(c3cccs3)C2)C1c1ccc(OC)c(OC)c1OC,train,7,0,1,378668 +pos,POS-C014101,COC(=O)C1=C(C)Nc2[nH]c(SC)nc(=O)c2C1c1ccc(F)cc1,train,5,0,1,164206 +pos,POS-C014103,COC(=O)C1=C(C)Nc2nnnn2C1c1ccc(OC)cc1OC,train,5,0,1,97481 +pos,POS-C014105,COC(=O)C1=C(N)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CC(C)(C)C2)C1c1cccnc1,train,16,0,2,375361 +pos,POS-C014108,COC(=O)C1=C(N)OC2=C(C(=O)CCC2)C1c1cccnc1,train,8,0,1,127612 +pos,POS-C014110,COC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1cccs1,train,10,0,1,86511 +pos,POS-C014111,COC(=O)C1=C(N)Oc2cc(C)oc(=O)c2C1c1ccccc1F,train,5,0,1,522023 +pos,POS-C014114,COC(=O)C1=CCCN(C)C1,train,10,0,1,435983 +pos,POS-C014117,COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(C)C(OC(=O)/C=C/c3ccc(O)cc3)C(O)C12,train,8,0,1,496236 +pos,POS-C014118,COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(C)C(OC(C)=O)C(OC(=O)c3ccccc3)C12,train,8,0,1,496244 +pos,POS-C014119,COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(C)CC(=O)C12O,train,5,0,1,193883 +pos,POS-C014120,COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(COC(=O)/C=C/c3ccc(O)cc3)C(O)C(O)C12,train,5,0,1,496338 +pos,POS-C014121,COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C/C(=O)O)C1CC(=O)OCCc1ccc(O)c(O)c1,train,5,0,1,495294 +pos,POS-C014122,COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C2=CCOC(=O)CC3C(C(=O)OC)=COC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C3=CCOC(=O)CC12,train,5,0,1,414349 +pos,POS-C014126,COC(=O)C1=CO[C@@H](C)[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12,train,5,0,1,487734 +pos,POS-C014127,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C\CO)[C@@H]1CC(=O)OCCc1ccc(O)cc1,train,3,0,1,381325 +pos,POS-C014128,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C2C1C(=O)C[C@H]2C,train,8,0,1,193774 +pos,POS-C014129,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2C(C)CC(=O)[C@]12O,train,5,0,1,193908 +pos,POS-C014131,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H](CO)[C@@H](O)C(O)[C@H]12,train,5,0,1,196253 +pos,POS-C014132,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1C(=O)C[C@@H]2C,train,5,0,1,193723 +pos,POS-C014134,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2C(CO)=CC[C@H]12,train,5,0,1,360856 +pos,POS-C014135,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO[C@@H]3O[C@H](COC(=O)/C=C/c4cc(OC)c(O)c(OC)c4)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2C(CO)=CC[C@H]12,train,8,0,1,414296 +pos,POS-C014136,COC(=O)C1=C[C@@H](O)[C@@H](O)[C@H](O[C@@H]2O[C@H](COC(=O)/C=C/c3ccccc3)[C@@H](O)[C@H](O)[C@H]2O)C1,train,5,0,1,358211 +pos,POS-C014137,COC(=O)C1=NN(C(=O)c2cccc(Cl)c2)C(O)(C(C)(C)C)C1,train,13,0,2,136818 +pos,POS-C014138,COC(=O)C1=NN(C(C)=O)C2C(=O)N(c3cccc(C)c3)C(=O)C12,train,2,0,1,124507 +pos,POS-C014139,COC(=O)C1C(=O)c2ccccc2N=C1SCc1ccccc1Cl,train,8,0,1,199913 +pos,POS-C014140,COC(=O)C1C(CC(C)=O)C=CC(O)C12Oc1cc(C)cc(O)c1C2=O,train,5,0,1,534251 +pos,POS-C014141,COC(=O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC21,train,13,0,1,321682 +pos,POS-C014143,COC(=O)C1C(c2cccc(F)c2)c2c([nH][nH]c2=O)CC1(C)O,train,16,0,2,517202 +pos,POS-C014144,COC(=O)C1C/C(=N\NS(=O)(=O)c2ccc(C)cc2)CS1,train,5,0,1,45725 +pos,POS-C014145,COC(=O)C1C/C(=N\NS(=O)(=O)c2ccc(C)cc2)c2sccc2C1,train,8,0,1,171808 +pos,POS-C014147,COC(=O)C1CC(N)CCN1C(=O)OC(C)(C)C,train,5,0,1,33360 +pos,POS-C014148,COC(=O)C1CC(OC)CN1C(=O)C(C)(C)Oc1ccc(Cl)cc1,train,5,0,1,186034 +pos,POS-C014149,COC(=O)C1CC(OC)CN1C(=O)CCn1cnc2ccccc2c1=O,train,8,0,1,221719 +pos,POS-C014150,COC(=O)C1CC(OC)CN1C(=O)COc1ccc(F)cc1,train,8,0,1,98951 +pos,POS-C014152,COC(=O)C1CC(OC)CN1C(=O)c1cc2ccccc2o1,train,5,0,1,132944 +pos,POS-C014153,COC(=O)C1CC(OC)CN1C(=O)c1ccc(F)cc1Cl,train,7,0,1,62922 +pos,POS-C014156,COC(=O)C1CC(Oc2ccccc2F)CN1C(=O)Cc1c[nH]c2ccccc12,train,5,0,1,332652 +pos,POS-C014157,COC(=O)C1CC(Oc2ccccc2F)CN1C(=O)Nc1cccc(C)c1,train,5,0,1,482661 +pos,POS-C014158,COC(=O)C1CC(Oc2ccccc2F)CN1C(=O)c1cc(C)on1,train,5,0,1,166957 +pos,POS-C014159,COC(=O)C1CC(Oc2ccccc2F)CN1C(=O)c1cc(Cl)ccc1OC,train,8,0,1,279114 +pos,POS-C014160,COC(=O)C1CC(Oc2ccccc2F)CN1C(=O)c1cccnc1,train,8,0,1,206419 +pos,POS-C014162,COC(=O)C1CCC(CO)N(C(=O)OCc2ccccc2)C1,train,5,0,1,147588 +pos,POS-C014163,COC(=O)C1CCC(NC(=O)c2cc(-c3ccccc3C(F)(F)F)on2)CC1,train,5,0,1,478815 +pos,POS-C014165,COC(=O)C1CCCCC1(C)NC(=O)c1ccc(F)cn1,train,8,0,1,102450 +pos,POS-C014166,COC(=O)C1CCCCN1C(=O)c1ccc(OC2CCOCC2)nc1,train,8,0,1,231436 +pos,POS-C014167,COC(=O)C1CCCN(C(=O)c2ccc(-c3ccccc3)cc2)C1,train,8,0,1,285706 +pos,POS-C014168,COC(=O)C1CCCN1C(=O)c1ccc(OC)c(Br)c1,train,5,0,1,65132 +pos,POS-C014169,COC(=O)C1CCCN1C(=O)c1ccnc(OCC2CC2)c1,train,5,0,1,142871 +pos,POS-C014172,COC(=O)C1CCN(C(=O)c2cc3c(=O)n(C)c(=O)n(C)c3s2)CC1,train,5,0,1,139607 +pos,POS-C014181,COC(=O)C1CCN2C(=O)N(c3cc4c(cc3Cl)OCO4)C(=O)C2C1,train,5,0,1,122583 +pos,POS-C014182,COC(=O)C1CCc2nnc(C(=O)N3CCCC3)n2C1,train,8,0,1,49400 +pos,POS-C014184,COC(=O)C1CCc2nnc(CNC(=O)c3ccco3)n2C1,train,8,0,1,510185 +pos,POS-C014185,COC(=O)C1CCc2nnc(COc3cccc(C(F)(F)F)c3)n2C1,train,8,0,1,126180 +pos,POS-C014187,COC(=O)C1CCc2nnc(Cn3nc(C)cc3C)n2C1,train,8,0,1,510862 +pos,POS-C014188,COC(=O)C1CCc2nnc([C@H]3OCC[C@H]3c3ccccc3)n2C1,train,8,0,1,221072 +pos,POS-C014192,COC(=O)C1CCn2c(nnc2C2Cc3ccccc3O2)C1,train,7,0,1,130979 +pos,POS-C014193,COC(=O)C1CCn2c(nnc2CC(C)(C)C)C1,train,6,0,1,51963 +pos,POS-C014194,COC(=O)C1CN(C(=O)NCc2ccnc(N3CCN(C)CC3)c2)CCO1,train,5,0,1,236349 +pos,POS-C014195,COC(=O)C1CN(C(=O)c2ccnc(OC3CCSC3)c2)C1,train,5,0,1,99671 +pos,POS-C014199,COC(=O)C1c2c(oc3cc(CO)cc(O)c3c2=O)C=CC1O,train,5,0,1,122279 +pos,POS-C014201,COC(=O)CC(C)Sc1ccc2nnc(-c3ccccc3)n2n1,train,8,0,1,127963 +pos,POS-C014202,COC(=O)CC(CCCCCCCCCCCC(CCCCCC(C)OC1OC(CO)C(O)C(O)C1O)OC1OC(CO)C(O)C(O)C1O)OC1OC(CO)C(O)C(O)C1O,train,5,0,1,420506 +pos,POS-C014203,COC(=O)CC(NC(=O)[C@@H](NC(=O)OC(C)C)C(C)C)c1ccc(Cl)cc1,train,8,0,1,269889 +pos,POS-C014204,COC(=O)CC1CC(c2ccc(O)cc2)=NO1,train,5,0,1,449719 +pos,POS-C014208,COC(=O)CC1CNCCN1C(=O)OC(C)(C)C,train,5,0,1,33355 +pos,POS-C014209,COC(=O)CC1c2cc(OC)c(OC)cc2CCN1C(=O)c1cc(C)c2ccccc2n1,train,8,0,1,377264 +pos,POS-C014210,COC(=O)CC1c2cccc(F)c2NC(=O)N1c1cc(C(F)(F)F)ccc1OC,train,13,0,2,241330 +pos,POS-C014211,COC(=O)CCC(=O)CN,train,10,0,1,428691 +pos,POS-C014213,COC(=O)CCC1(C)C(C(C)(C)O)C(O)CC2(C)Oc3c(C)c4c(c(OC)c3CC21)C(=O)OC4,train,8,0,1,389437 +pos,POS-C014214,COC(=O)CCCCC(=O)NCCN1C(=O)c2cccc3c(Sc4ccc(Br)cc4)ccc(c23)C1=O,train,5,0,1,391257 +pos,POS-C014215,COC(=O)CCCCC1SCC(NC(=O)c2ccccc2)C1Cl,train,5,0,1,186029 +pos,POS-C014216,COC(=O)CCCNC(=O)C(CC(C)C)NC(=O)c1ccc(C(C)(C)C)cc1,train,8,0,1,546573 +pos,POS-C014217,COC(=O)CCCNC(=O)C(CC(C)C)NC(=O)c1ccc(Cl)cc1,train,5,0,1,232686 +pos,POS-C014218,COC(=O)CCCNC(=O)C(CC(C)C)NC(=O)c1ccc(OC)cc1,train,8,0,1,536653 +pos,POS-C014219,COC(=O)CCCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1,train,8,0,1,495406 +pos,POS-C014221,COC(=O)CCCNC(=O)c1ccc(N2CCC(C)=N2)cc1,train,5,0,1,145405 +pos,POS-C014222,COC(=O)CCCNC(=O)c1ccc(OCC2CCOCC2)nc1,train,13,0,2,193040 +pos,POS-C014223,COC(=O)CCCNC(=O)c1ccnc(OC2CCOCC2)c1,train,9,0,1,148736 +pos,POS-C014224,COC(=O)CCCNC(=O)c1cnc(OC2CCOC2)c(Cl)c1,train,5,0,1,102033 +pos,POS-C014227,COC(=O)CCNC(=O)C(CC(C)C)NC(=O)c1ccc(C(C)(C)C)cc1,train,5,0,1,326698 +pos,POS-C014228,COC(=O)CCNC(=O)C(CC(C)C)NC(=O)c1ccc(Cl)cc1,train,5,0,1,526145 +pos,POS-C014229,COC(=O)CCNC(=O)C(CC(C)C)NC(=O)c1ccc(OC)cc1,train,5,0,1,235057 +pos,POS-C014230,COC(=O)CCNC(=O)C(CCSC)NC(=O)c1nc(SC)ncc1Cl,train,5,0,1,107807 +pos,POS-C014232,COC(=O)CCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1,train,8,0,1,494255 +pos,POS-C014233,COC(=O)CCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C)cc1,train,8,0,1,317801 +pos,POS-C014234,COC(=O)CCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(OC)cc1,train,5,0,1,317985 +pos,POS-C014235,COC(=O)CCNC(=O)C(Cc1ccccc1)NC(=O)c1nc(SC)ncc1Cl,train,5,0,1,479539 +pos,POS-C014237,COC(=O)CCS(=O)(=O)NCC(c1ccco1)S(=O)(=O)c1ccc(C)cc1,train,5,0,1,185779 +pos,POS-C014238,COC(=O)CC[C@@H]1N=C(c2ccccn2)c2cc(Br)ccc2NC1=O,train,10,0,2,202820 +pos,POS-C014239,COC(=O)CC[C@@]1(C)C(C)=CC(=O)[C@]23COC[C@H]2CCC[C@@H]31,train,9,0,1,235651 +pos,POS-C014241,COC(=O)CC[C@H](NC(=O)OC(C)C)C(=O)OC(C)(C)C,train,5,0,1,79750 +pos,POS-C014242,COC(=O)CC[C@H](NC(=O)[C@H](CC(=O)OC)NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)OC)C(=O)CF)C(C)C,train,5,0,1,406913 +pos,POS-C014244,COC(=O)CCc1ccc(OCC(O)CNC(C)C)cc1,train,16,0,1,153997 +pos,POS-C014246,COC(=O)CCn1ccn2nc(-c3ccc(C)c(C)c3)cc2c1=O,train,8,0,1,213845 +pos,POS-C014248,COC(=O)CN(c1ccc(CN(c2ccc(OCc3ccc(C)cc3)c(C(=O)OC)c2)S(=O)(=O)Cc2ccccc2)cc1)S(C)(=O)=O,train,5,0,1,413853 +pos,POS-C014250,COC(=O)CN1CCC(N2c3ccccc3N(C)S2(=O)=O)CC1,train,8,0,1,108867 +pos,POS-C014251,COC(=O)CN1N=C(C(=O)N2CCCCCC2)S(=O)(=O)c2ccccc21,train,8,0,1,525675 +pos,POS-C014252,COC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1,train,5,0,1,493017 +pos,POS-C014253,COC(=O)CNC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC,train,5,0,1,139530 +pos,POS-C014254,COC(=O)CNC(=O)c1csc(-c2cc3ccccc3n2C)n1,train,13,0,1,516360 +pos,POS-C014257,COC(=O)COc1ccc(NC(=O)C(C)CN)c2ccccc12,train,8,0,1,524673 +pos,POS-C014258,COC(=O)COc1ccc(S(=O)(=O)NC2CCCC2)cc1,train,5,0,1,74868 +pos,POS-C014259,COC(=O)COc1cccn2cc(-c3ccc(Cl)cc3)nc12,train,8,0,1,461192 +pos,POS-C014260,COC(=O)CSC1CCN(C(=O)CCc2ccc(C(F)(F)F)cc2)C1,train,8,0,1,179111 +pos,POS-C014261,COC(=O)CSC1CCN(C(=O)COc2ccc(C)cc2)C1,train,8,0,1,147495 +pos,POS-C014262,COC(=O)CSC1CCN(C(=O)Cc2ccccc2Cl)C1,train,5,0,1,513833 +pos,POS-C014263,COC(=O)CSC1CCN(C(=O)c2cc3ccccc3o2)C1,train,8,0,1,132821 +pos,POS-C014266,COC(=O)CSC1CCN(C(=O)c2ccc3ccccc3n2)C1,train,5,0,1,467987 +pos,POS-C014267,COC(=O)CSC1CCN(C(=O)c2cccc(Br)c2)C1,train,5,0,1,454299 +pos,POS-C014268,COC(=O)CSC1CCN(S(=O)(=O)Cc2ccccc2)C1,train,5,0,1,74796 +pos,POS-C014269,COC(=O)CSc1cc(C)c(C#N)c2nc3ccccc3n12,train,5,0,1,119343 +pos,POS-C014270,COC(=O)CSc1cc(C)nc2c(-c3ccccc3)c(C)nn12,train,5,0,1,167407 +pos,POS-C014272,COC(=O)CSc1nc(N2CCOCC2)c2ccccc2n1,train,16,0,2,96725 +pos,POS-C014273,COC(=O)CSc1nnc(-c2ccccc2)c2sc(C)nc12,train,16,0,2,456244 +pos,POS-C014274,COC(=O)CSc1nnc(CNC(=O)c2cccc(C)c2)n1C,train,8,0,1,100959 +pos,POS-C014275,COC(=O)C[C@@H](N)c1cccc2ccccc12,train,5,0,1,64777 +pos,POS-C014276,COC(=O)C[C@@H]1C(C(=O)O)=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C1=C\COC(=O)/C=C/c1ccc(O)cc1,train,5,0,1,387519 +pos,POS-C014277,COC(=O)C[C@@H]1CCCN(C(=O)OC(C)(C)C)C1,train,5,0,1,53451 +pos,POS-C014279,COC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C(=O)O)c2C)-n2c(C)nnc21,train,5,0,1,276232 +pos,POS-C014281,COC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(CO)c2C)-n2c(C)nnc21,train,15,0,2,279240 +pos,POS-C014282,COC(=O)C[C@H](N)c1ccc(-c2ccccc2)cc1,train,5,0,1,132481 +pos,POS-C014283,COC(=O)C[C@H](NC(=O)[C@@H](NC(=O)OC(C)C)C(C)C)c1ccc(Cl)cc1,train,8,0,1,269901 +pos,POS-C014284,COC(=O)C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)CF,train,5,0,1,344948 +pos,POS-C014285,COC(=O)C[C@H]1C(C)(C)[C@H](OC(=O)C(C)C)C2CC3=C4CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CCC3[C@@]1(C)C2=O,train,4,0,1,409454 +pos,POS-C014286,COC(=O)C[C@H]1C(C)(C)[C@H](OC(=O)c2ccccc2)C2CC3=C4CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CCC3[C@@]1(C)C2=O,train,4,0,1,555021 +pos,POS-C014287,COC(=O)C[C@H]1CN(C(=O)OC(C)(C)C)CCN1,train,5,0,1,33408 +pos,POS-C014288,COC(=O)C[C@H]1[C@]2(C)C3=C(C)C(c4ccoc4)C[C@@H]3O[C@@H]2[C@@H]2OC(=O)[C@]3(C)C=CC(=O)[C@@]1(C)[C@@H]23,train,7,0,1,394235 +pos,POS-C014289,COC(=O)C[C@H]1[C@]2(C)C3=C(C)[C@H](c4ccoc4)C[C@H]3O[C@@H]2[C@H](O)C2[C@](C)(C(=O)OC)C=CC(=O)[C@@]21C,train,5,0,1,400003 +pos,POS-C014291,COC(=O)C[C@](O)(CCC(C)(C)O)C(=O)O[C@@H]1C(OC)=C[C@]23CCCN2CCc2cc4c(cc2[C@H]13)OCO4,train,14,0,1,400683 +pos,POS-C014292,COC(=O)C[C@](O)(CCCC(C)(C)O)C(=O)O[C@@H]1C(OC)=C[C@]23CCCN2CCc2cc4c(cc2[C@H]13)OCO4,train,11,0,1,404095 +pos,POS-C014293,COC(=O)Cc1c[nH]c2ccc(OCC(O)CN3CCOCC3)cc12,train,8,0,1,231415 +pos,POS-C014294,COC(=O)Cc1cc(=O)n(-c2ccc(C(=O)N3C4CCC3CC4)cc2)[nH]1,train,8,0,1,479701 +pos,POS-C014295,COC(=O)Cc1ccc(CN2CCN(C(=O)OC(C)(C)C)[C@@H](C)C2)cc1,train,16,0,1,485113 +pos,POS-C014297,COC(=O)Cn1c(C)cc(=O)n2nc(-c3ccccc3Cl)nc12,train,13,0,1,85317 +pos,POS-C014301,COC(=O)Cn1ccn2nc(-c3cccc(OC)c3)cc2c1=O,train,8,0,1,124415 +pos,POS-C014303,COC(=O)Cn1nc(-c2ccccc2)c2oc3ccccc3c21,train,8,0,1,200361 +pos,POS-C014305,COC(=O)N(CC(=O)O)Cc1cccc(OCc2nc(-c3ccc(Cl)cc3)oc2C)c1,train,5,0,1,332402 +pos,POS-C014306,COC(=O)N(OC)c1ccccc1COc1ccn(-c2ccc(Cl)cc2)n1,train,5,0,1,478339 +pos,POS-C014307,COC(=O)N/N=C/c1c[n+]([O-])c2ccccc2[n+]1[O-],train,5,0,1,10884 +pos,POS-C014309,COC(=O)N1CCC(CNC(=O)Cc2c(F)cccc2Cl)CC1,train,5,0,1,141212 +pos,POS-C014313,COC(=O)N1CCC(CNC(=O)c2cc(-c3ccco3)on2)CC1,train,5,0,1,139544 +pos,POS-C014314,COC(=O)N1CCC(CNC(=O)c2cc(C3CC3)on2)CC1,train,5,0,1,459975 +pos,POS-C014317,COC(=O)N1CCC(CNC(=O)c2ccc3ncsc3c2)CC1,train,5,0,1,139000 +pos,POS-C014318,COC(=O)N1CCC(CNS(=O)(=O)c2cn(C)cn2)CC1,train,8,0,1,32746 +pos,POS-C014319,COC(=O)N1CCCC(Nc2nnn(C)n2)c2cc(C)cc(C)c21,train,12,0,2,149744 +pos,POS-C014323,COC(=O)N1CCN(Cc2cccc(NC(=O)Nc3ccc(C)nc3)c2F)CC1,train,5,0,1,292121 +pos,POS-C014324,COC(=O)N1CCc2ccc(Br)cc2C1C(=O)NCCCN1CCCC1=O,train,5,0,1,263652 +pos,POS-C014326,COC(=O)N1CCc2ccc(Br)cc2C1C(=O)Nc1ccc2c(c1)OCO2,train,5,0,1,242412 +pos,POS-C014327,COC(=O)N1CCc2ccc(F)cc2C1C(=O)NCc1c(F)cccc1F,train,8,0,1,243131 +pos,POS-C014328,COC(=O)N1CCc2ccc(F)cc2C1C(=O)NCc1ccc2c(c1)OCO2,train,8,0,1,279786 +pos,POS-C014329,COC(=O)N1CCc2ccc(F)cc2C1C(=O)Nc1cccc(OC(F)F)c1,train,5,0,1,478128 +pos,POS-C014331,COC(=O)N1CCc2ccc(NC(=O)COc3ccccc3)cc2C1,train,8,0,1,253109 +pos,POS-C014332,COC(=O)N1CCc2ccc(NC(=O)NC3CCOCC3)cc2C1,train,10,0,2,526195 +pos,POS-C014333,COC(=O)N1CCc2ccccc2C1C(=O)N1CCN(S(C)(=O)=O)CC1,train,5,0,1,190632 +pos,POS-C014334,COC(=O)N1CCc2ccccc2C1C(=O)NCc1ccncc1,train,7,0,1,213773 +pos,POS-C014335,COC(=O)N1CCc2ccccc2C1C(=O)Nc1ccc(F)c(Cl)c1,train,5,0,1,527759 +pos,POS-C014336,COC(=O)N=C(S)Nc1ccccc1NC(S)=NC(=O)OC,train,5,0,1,27099 +pos,POS-C014337,COC(=O)NCCO[C@@H](c1cccc(Cl)c1)[C@@H]1CCCNC1,train,16,0,2,150124 +pos,POS-C014338,COC(=O)N[C@@H](C)CNc1nccc(-c2cn(C(C)C)nc2-c2cc(Cl)cc(NS(C)(=O)=O)c2F)n1,train,13,0,1,341790 +pos,POS-C014340,COC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC,train,5,0,1,66689 +pos,POS-C014341,COC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(NS(=O)(=O)O)cc1)c1csc(-c2cccs2)n1,train,5,0,1,495715 +pos,POS-C014342,COC(=O)N[C@H](C(=O)N1CC2(CC2)C[C@H]1c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(-c4ccc5nc([C@@H]6[C@H]7CC[C@H](C7)N6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)ccc2-3)[nH]1)C(C)C,train,12,0,1,424385 +pos,POS-C014344,COC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C,train,5,0,1,32537 +pos,POS-C014345,COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C,train,16,0,1,499566 +pos,POS-C014347,COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C,train,12,0,1,418243 +pos,POS-C014348,COC(=O)Nc1c(N)nc(-c2nn(Cc3ccccc3F)c3ncc(F)cc23)nc1N,train,13,0,1,477967 +pos,POS-C014349,COC(=O)Nc1c(N)nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc1N,train,8,0,1,243597 +pos,POS-C014351,COC(=O)Nc1ccc(C)c(NC(=O)OC)c1,train,5,0,1,448015 +pos,POS-C014353,COC(=O)Nc1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2cccnc2)cc1,train,8,0,1,348740 +pos,POS-C014354,COC(=O)Nc1ccc(S(=O)(=O)N2CCCN(C3CCOC3)CC2)cc1,train,7,0,1,526601 +pos,POS-C014355,COC(=O)Nc1cccc(Oc2cc(=O)n(C)c(=O)n2C)c1,train,5,0,1,64405 +pos,POS-C014356,COC(=O)Nc1nc(-c2ccccc2)c(C(=O)c2ccccc2)s1,train,8,0,1,200385 +pos,POS-C014357,COC(=O)Nc1nc(SCc2cccc(C(F)(F)F)c2)n[nH]1,train,13,0,2,505296 +pos,POS-C014358,COC(=O)Nc1nc2ccc(C(=O)c3ccc(F)cc3)cc2[nH]1,train,13,0,1,460817 +pos,POS-C014359,COC(=O)Nc1nc2ccc(C(=O)c3ccccc3)cc2[nH]1,train,13,0,1,119382 +pos,POS-C014361,COC(=O)Nc1nc2ccc(Sc3ccccc3)cc2[nH]1,train,5,0,1,86065 +pos,POS-C014362,COC(=O)Nc1nc2ccc([S+]([O-])c3ccccc3)cc2[nH]1,train,5,0,1,512474 +pos,POS-C014365,COC(=O)OCOc1c2n(ccc1=O)N([C@@H]1c3ccccc3SCc3c1ccc(F)c3F)[C@@H]1COCCN1C2=O,train,8,0,1,390927 +pos,POS-C014366,COC(=O)[C@@H](Cc1c[nH]n(C)c1=O)NC(=O)C1Cc2ccccc2C1,train,8,0,1,221558 +pos,POS-C014370,COC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccccc1,train,5,0,1,398245 +pos,POS-C014371,COC(=O)[C@@H](Cc1ccccc1)NC(=O)c1snnc1-c1ccc(OC)cc1,train,5,0,1,280395 +pos,POS-C014372,COC(=O)[C@@H](N)CCCN=C(N)N[N+](=O)[O-],train,5,0,1,432051 +pos,POS-C014374,COC(=O)[C@@H](N)Cc1cnc[nH]1,train,5,0,1,431367 +pos,POS-C014377,COC(=O)[C@@H](NS(=O)(=O)c1cnc(-c2ccccc2)o1)C(C)C,train,8,0,1,99782 +pos,POS-C014379,COC(=O)[C@@H](O)c1c(C)nc2ccccc2c1Cl,train,8,0,1,37936 +pos,POS-C014380,COC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@@]23O[C@@H]2C[C@@]2(C)[C@@H](CC[C@@]24CCC(=O)O4)[C@H]13,train,10,0,1,370800 +pos,POS-C014381,COC(=O)[C@@H]1CCNC[C@H]1c1ccc(Cl)cc1,train,5,0,1,44986 +pos,POS-C014382,COC(=O)[C@@H]1C[C@@H](NC(=O)OC(C)(C)C)CN1C(=O)OCc1ccccc1,train,5,0,1,268594 +pos,POS-C014383,COC(=O)[C@@H]1C[C@@H](O)CN1C(=O)C(c1cc(C)no1)C(C)C,train,16,0,1,110773 +pos,POS-C014384,COC(=O)[C@@H]1C[C@@H](O)CN1C(=O)C1CCN(C2CC2)CC1,train,5,0,1,113619 +pos,POS-C014385,COC(=O)[C@@H]1C[C@@H](Oc2nc3cc(OC)ccc3nc2Cl)CN1,train,13,0,2,92160 +pos,POS-C014386,COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C,train,5,0,1,493120 +pos,POS-C014387,COC(=O)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O,train,24,0,1,321609 +pos,POS-C014388,COC(=O)[C@@]1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6OC[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1,train,5,0,1,423957 +pos,POS-C014390,COC(=O)[C@@]12OC[C@]34[C@H]([C@@H](O)[C@@H]1O)[C@@]1(C)CC(=O)C(O)=C(C)[C@@H]1C[C@H]3OC(=O)[C@H](OC(=O)/C=C(\C)C(C)C)[C@@H]24,train,5,0,1,400276 +pos,POS-C014391,COC(=O)[C@@]12OC[C@]34[C@H]([C@@H](O)[C@@H]1O)[C@@]1(C)CC(=O)C(O)=C(C)[C@@H]1C[C@H]3OC(=O)[C@H](OC(=O)C=C(C)C)[C@@H]24,train,5,0,1,496114 +pos,POS-C014393,COC(=O)[C@H](C)NC(=O)c1cc(C)n(-c2cccc(F)c2)n1,train,8,0,1,92892 +pos,POS-C014396,COC(=O)[C@H](CC(C)C)NC(=O)N1CCc2c([nH]c3ccccc23)C1,train,5,0,1,267145 +pos,POS-C014397,COC(=O)[C@H](CC1C=NC=N1)NCC12CC3CC(CC(C3)C1)C2,train,8,0,1,235832 +pos,POS-C014399,COC(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)c1ccc(C)cc1,train,16,0,1,78386 +pos,POS-C014401,COC(=O)[C@H](CCSC)NC(=O)Cn1ccc2cc(OCc3ccccc3)ccc21,train,5,0,1,547344 +pos,POS-C014402,COC(=O)[C@H](CCSC)NC(=O)N1CCN(C(=O)c2c[nH]c3ccccc23)CC1,train,5,0,1,297089 +pos,POS-C014403,COC(=O)[C@H](CCSC)NC(=O)c1cc(-c2cccc(OC)c2)nc2ccccc12,train,8,0,1,353557 +pos,POS-C014404,COC(=O)[C@H](CCSC)NC(=O)c1cc(-c2ccccn2)nc2cc(F)ccc12,train,7,0,1,541656 +pos,POS-C014405,COC(=O)[C@H](CCSC)NC(=O)c1cc(-c2ccccn2)nc2ccccc12,train,8,0,1,486791 +pos,POS-C014406,COC(=O)[C@H](CCSC)NC(=O)c1cc2ccccc2n1Cc1ccccc1,train,5,0,1,337658 +pos,POS-C014407,COC(=O)[C@H](CCSC)NC(=O)c1ccc(CNCc2cnc[nH]2)cc1-c1ccccc1C,train,8,0,1,380013 +pos,POS-C014408,COC(=O)[C@H](CCSC)NC(=O)c1cccc(-n2cccc2)c1,train,5,0,1,180136 +pos,POS-C014409,COC(=O)[C@H](CCSC)NC(=O)c1cnn(-c2ccc(Cl)cc2)c1-n1cccc1,train,5,0,1,284166 +pos,POS-C014410,COC(=O)[C@H](CCSC)NC(=O)c1cnn(-c2ccc(F)cc2)c1-n1cccc1,train,7,0,1,284647 +pos,POS-C014411,COC(=O)[C@H](CCSC)NC(=O)c1cnn(-c2ccc(F)cc2F)c1-n1cccc1,train,8,0,1,281673 +pos,POS-C014414,COC(=O)[C@H](Cc1c[nH]c2ccccc12)N(Cc1ccccc1)Cc1ccccc1,train,8,0,1,550966 +pos,POS-C014415,COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN1Cc2ccccc2C1=O,train,5,0,1,332888 +pos,POS-C014416,COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CSCc1nc(=O)c2ccccc2[nH]1,train,8,0,1,351358 +pos,POS-C014417,COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)Cn1cnc2cc(OC)c(OC)cc2c1=O,train,8,0,1,365866 +pos,POS-C014420,COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc(Cl)cc1-n1cnnn1,train,5,0,1,276245 +pos,POS-C014422,COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccccc1-n1cnnn1,train,5,0,1,278632 +pos,POS-C014423,COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O,train,5,0,1,66580 +pos,POS-C014424,COC(=O)[C@H](Cc1ccc(-c2cn(C)c(C(C)=O)n2)cc1)NC(=O)OC(C)(C)C,train,12,0,1,543498 +pos,POS-C014426,COC(=O)[C@H](Cc1cccc(C(=N)N)c1)[C@@H](C)NC(=O)c1ccc(-c2cc[n+]([O-])cc2)cc1,train,6,0,1,377475 +pos,POS-C014427,COC(=O)[C@H](Cc1ccccc1)NC(=O)C(C)Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1,train,5,0,1,552893 +pos,POS-C014428,COC(=O)[C@H](Cc1ccccc1)NC(=O)CC[C@H]1NC(=O)c2ccccc2NC1=O,train,5,0,1,490153 +pos,POS-C014429,COC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCN(C(=O)N[C@@H](Cc2ccccc2)C(=O)OC)CC1,train,8,0,1,388266 +pos,POS-C014430,COC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1,train,8,0,1,398547 +pos,POS-C014431,COC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1,train,8,0,1,553022 +pos,POS-C014432,COC(=O)[C@H](Cc1ccccc1)NC(=O)NCCNC(=O)OC(C)(C)C,train,5,0,1,236214 +pos,POS-C014433,COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(=O)O,train,8,0,1,71872 +pos,POS-C014436,COC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(C(C)C)nc2c1c(C)nn2C,train,8,0,1,341221 +pos,POS-C014438,COC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(C)nc2c1c(C)nn2C,train,5,0,1,287764 +pos,POS-C014439,COC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(C)nc2onc(C)c12,train,5,0,1,533797 +pos,POS-C014440,COC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(F)ccc1-n1cnnn1,train,5,0,1,203763 +pos,POS-C014441,COC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(F)cc1-n1cnnn1,train,5,0,1,203758 +pos,POS-C014442,COC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccc(-n2cnnn2)c1,train,5,0,1,208004 +pos,POS-C014443,COC(=O)[C@H](Cc1ccccc1)NC(C)=O,train,5,0,1,28391 +pos,POS-C014446,COC(=O)[C@H](c1ccccc1Cl)N1CCc2sc(OC(C)=O)cc2C1,train,8,0,1,209136 +pos,POS-C014447,COC(=O)[C@H](c1ccccc1Cl)N1CCc2sccc2C1,train,29,0,1,125896 +pos,POS-C014448,COC(=O)[C@H]1CCS[C@@H]2C[C@]3(CCCN3C(=O)OC(C)(C)C)C(=O)N12,train,10,0,1,195716 +pos,POS-C014449,COC(=O)[C@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1N,train,5,0,1,33393 +pos,POS-C014450,COC(=O)[C@H]1CN(C(=O)OC(C)(C)C)[C@H](C)CN1,train,5,0,1,33373 +pos,POS-C014452,COC(=O)[C@H]1CNC[C@@H]1c1cncn1C,train,5,0,1,4900 +pos,POS-C014453,COC(=O)[C@H]1O[C@@H](Oc2cc3oc(-c4ccc(O)cc4)cc(=O)c3c(O)c2O)[C@H](O)[C@@H](O)[C@@H]1O,train,8,0,1,544914 +pos,POS-C014454,COC(=O)[C@H]1O[C@@H](Oc2cc3oc(-c4ccc(OC)cc4)cc(=O)c3c(O)c2OC)[C@H](O)[C@@H](O)[C@@H]1O,train,8,0,1,365961 +pos,POS-C014455,COC(=O)[C@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc(=O)c3c(O)c2O)[C@H](O)[C@@H](O)[C@@H]1O,train,8,0,1,332155 +pos,POS-C014456,COC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(OC)cc(O)cc3O[C@@]2(c2ccc(OC)cc2)[C@@H]1c1ccccc1,train,5,0,1,496809 +pos,POS-C014457,COC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(OC)cc(OC)cc3O[C@@]2(c2ccc(OC)cc2)[C@@H]1c1ccccc1,train,5,0,1,398503 +pos,POS-C014458,COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC,train,8,0,1,415150 +pos,POS-C014460,COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5ccccc5c4CCN3C[C@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC,train,16,0,1,410779 +pos,POS-C014462,COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=CC(=O)C(O)=C5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1,train,8,0,1,406867 +pos,POS-C014464,COC(=O)[C@]1(O)C[C@@H](O)[C@@H](O)[C@H](OC(=O)/C=C/c2ccc(O)c(O)c2)C1,train,9,0,2,181952 +pos,POS-C014466,COC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2,train,4,0,1,411449 +pos,POS-C014468,COC(=O)c1[nH]c(=O)c2ccccc2c1-c1ccc[nH]1,train,8,0,1,84032 +pos,POS-C014469,COC(=O)c1[nH]c(C)c(C(O)=C2C(=O)C(=O)N(Cc3cccnc3)C2c2ccc(C(C)C)cc2)c1C,train,8,0,1,552971 +pos,POS-C014470,COC(=O)c1[nH]c2cccc(OC)c2c1NC(=O)CCN1CCN(c2cccc(C)c2)C(C)C1,train,8,0,1,388253 +pos,POS-C014471,COC(=O)c1[nH]ncc1NC(=O)[C@H](C)c1ccccc1,train,5,0,1,454168 +pos,POS-C014472,COC(=O)c1[nH]ncc1NC(=O)c1ccc2c(c1)CCC=C2,train,5,0,1,124305 +pos,POS-C014473,COC(=O)c1[nH]ncc1NC(=O)c1ccc2cc[nH]c2c1,train,5,0,1,58223 +pos,POS-C014474,COC(=O)c1c(-c2ccc(-c3ccccc3)cc2)csc1N,train,5,0,1,202639 +pos,POS-C014477,COC(=O)c1c(C)[nH]c(C(=O)N2CCC(CC(=O)NCCc3c[nH]c4ccc(C)cc34)CC2)c1C,train,5,0,1,395355 +pos,POS-C014479,COC(=O)c1c(C)cc(O)c(C)c1OC1C(=O)C(C)=C(O)C(O)C1(C)OC,train,5,0,1,266420 +pos,POS-C014480,COC(=O)c1c(C)cc(OC2=C(C)C(=O)C(O)C(C)(OC)C2O)c(C)c1O,train,5,0,1,266415 +pos,POS-C014481,COC(=O)c1c(C)nc(C)c(C(=O)OCC(C)C)c1-c1ccccc1N=O,train,8,0,1,483433 +pos,POS-C014482,COC(=O)c1c(C)oc2ccc(N(C(=O)C3CCCCC3)S(=O)(=O)c3cccs3)cc12,train,5,0,1,336962 +pos,POS-C014484,COC(=O)c1c(N)sc2c1CC(C)(C)NC2(C)C,train,8,0,1,51038 +pos,POS-C014485,COC(=O)c1c(NC(=O)C(C)SCc2ccccc2)sc2c1CCCC2,train,8,0,1,291234 +pos,POS-C014486,COC(=O)c1c(NC(=O)C2CC2)sc2c1CCN(C(=O)OC)C2,train,5,0,1,99818 +pos,POS-C014487,COC(=O)c1c(NC(=O)CCCC(=O)O)sc2c1CCCCC2,train,5,0,1,520484 +pos,POS-C014490,COC(=O)c1c(NC(=O)CNC2CCCCC2)sc2c1CCC2,train,8,0,1,192810 +pos,POS-C014491,COC(=O)c1c(NC(=O)CNCc2cccnc2)sc2c1CCC2,train,8,0,1,176222 +pos,POS-C014492,COC(=O)c1c(NC(=O)CSc2ncn[nH]2)sc2c1CCC2,train,5,0,1,42417 +pos,POS-C014494,COC(=O)c1c(NC(=O)Cc2cccs2)sc2c1CCCC2,train,5,0,1,132702 +pos,POS-C014495,COC(=O)c1c(NC(=O)NCCCC(C)C)nc2n1CCOC2,train,8,0,1,460440 +pos,POS-C014496,COC(=O)c1c(NC(=O)Nc2cccc(Cl)c2)sc(C)c1C,train,5,0,1,89349 +pos,POS-C014497,COC(=O)c1c(NC(=O)c2c(C)nn(C)c2C)sc(C)c1C,train,8,0,1,459299 +pos,POS-C014499,COC(=O)c1c(NC(=O)c2cc(C)no2)sc2c1CC(C)(C)NC2(C)C,train,16,0,1,228660 +pos,POS-C014501,COC(=O)c1c(NC(=O)c2ccco2)sc(C(=O)N(C)C)c1C,train,5,0,1,93919 +pos,POS-C014502,COC(=O)c1c(NC(=O)c2ccco2)sc2c1CCN(C(C)C)C2,train,8,0,1,180465 +pos,POS-C014504,COC(=O)c1c(NC(=O)c2ccncc2)sc2c1CCCC2,train,5,0,1,127430 +pos,POS-C014505,COC(=O)c1c(NC(=O)c2nc3ccccc3s2)sc2c1CCN(C(C)C)C2,train,8,0,1,285078 +pos,POS-C014507,COC(=O)c1c(NC(=S)NC(=O)C(C)(C)C)sc2c1CCC2,train,5,0,1,105910 +pos,POS-C014508,COC(=O)c1c(NC(=S)NC(=O)C2CC2)sc2c1CCCC2,train,5,0,1,99480 +pos,POS-C014509,COC(=O)c1c(NC(=S)NCc2ccccc2)sc2c1CCC2,train,7,0,1,523820 +pos,POS-C014510,COC(=O)c1c(NC2CCCCC2)c2cccc(Cl)c2[nH]c1=O,train,16,0,2,174060 +pos,POS-C014511,COC(=O)c1c(NCCC(C)C)c2cccc(Cl)c2[nH]c1=O,train,8,0,1,518639 +pos,POS-C014512,COC(=O)c1c(NCCN2CCCc3ccccc32)c2cc(F)ccc2[nH]c1=O,train,8,0,1,333762 +pos,POS-C014513,COC(=O)c1c(NCc2c(C)noc2C)c2cccc(Cl)c2[nH]c1=O,train,8,0,1,522490 +pos,POS-C014515,COC(=O)c1c(O)cc(C(C)(C)C)n(-c2ccccc2)c1=O,train,8,0,1,468918 +pos,POS-C014516,COC(=O)c1c(O)cc(C)cc1Oc1c(OC)cc(O)cc1C(=O)O,train,5,0,1,165883 +pos,POS-C014517,COC(=O)c1c(OC)c(=O)c(C(=O)O)cn1CC(OC)OC,train,5,0,1,48242 +pos,POS-C014518,COC(=O)c1c(SC)nn(-c2nc3c(C)cccc3s2)c1C,train,4,0,1,90672 +pos,POS-C014520,COC(=O)c1c[nH]c2c(c1=O)CNCC2,train,5,0,1,446799 +pos,POS-C014521,COC(=O)c1cc(-c2c(C)noc2C)cc2[nH]c(C3CC3)nc12,train,16,0,2,167669 +pos,POS-C014523,COC(=O)c1cc(-c2ccccc2)sc1NC(=O)C1CCCC1,train,5,0,1,215556 +pos,POS-C014524,COC(=O)c1cc(Br)cn1CC(F)(F)CN,train,8,0,1,439871 +pos,POS-C014527,COC(=O)c1cc(C(C)C)nc2c1c(C)nn2C1CCS(=O)(=O)C1,train,8,0,1,145991 +pos,POS-C014529,COC(=O)c1cc(C(F)(F)F)nc(SCc2cccs2)c1C#N,train,5,0,1,511928 +pos,POS-C014530,COC(=O)c1cc(C)ccc1Oc1cc(=O)n(C)c(=O)n1C,train,8,0,1,457419 +pos,POS-C014533,COC(=O)c1cc(C)sc1NC(=O)c1ccc(OC2CCCC2)cc1,train,5,0,1,257759 +pos,POS-C014534,COC(=O)c1cc(CN2CCN(C(=N)N)CC2)cc(C(=O)N2CCN(C(=O)c3ccc(C(=N)N)cc3)CC2)c1,train,4,0,1,552529 +pos,POS-C014537,COC(=O)c1cc(NC(=O)NCC2(C(C)C)CC2)n(C)n1,train,8,0,1,78240 +pos,POS-C014538,COC(=O)c1cc(O)cc(O)c1C(=O)c1c(O)cc(C)cc1O,train,5,0,1,122274 +pos,POS-C014541,COC(=O)c1cc(OC)c(OC)cc1NC(=O)C1(C)Cc2cc(Cl)ccc2C(=O)O1,train,5,0,1,307967 +pos,POS-C014542,COC(=O)c1cc(OC)c(OC)cc1NC(=O)NCCc1c[nH]c2ccc(OC)cc12,train,5,0,1,339847 +pos,POS-C014543,COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1cc(C)oc1C,train,5,0,1,178206 +pos,POS-C014546,COC(=O)c1cc(OC)c(OC)cc1NC(=S)N1CCCCC1,train,5,0,1,464105 +pos,POS-C014548,COC(=O)c1cc(OC)cc(OC)c1C(=O)c1c(OC)cc2c(c1O)C1CCC(O)C(C)(O2)O1,train,5,0,1,367661 +pos,POS-C014549,COC(=O)c1cc(OC)cc(OC)c1C(=O)c1c(OC)cc2c(c1O)C1CCCC(C)(O2)O1,train,8,0,1,367827 +pos,POS-C014550,COC(=O)c1cc(OC)cc(OC)c1C(=O)c1coc(CC(C)OC)c(OC)c1=O,train,8,0,1,319254 +pos,POS-C014552,COC(=O)c1cc(OCc2ccccc2C)c2cc(OC)ccc2n1,train,5,0,1,281023 +pos,POS-C014553,COC(=O)c1cc(OCc2ccccc2F)c2cc(C)ccc2n1,train,8,0,1,532804 +pos,POS-C014554,COC(=O)c1cc(S(=O)(=O)N2CCCC2C(=O)Nc2ccc3c(c2)OCCO3)cn1C,train,8,0,1,290044 +pos,POS-C014555,COC(=O)c1cc(S(=O)(=O)N2CCCC2C(=O)Nc2cccc3c2CCCC3)cn1C,train,8,0,1,342273 +pos,POS-C014556,COC(=O)c1cc(S(=O)(=O)N2CCCC2C(=O)Nc2nc3ccc(OC)cc3s2)cn1C,train,5,0,1,287971 +pos,POS-C014558,COC(=O)c1cc2[nH]c(C(=O)N3Cc4cnn(C)c4C3)cc2s1,train,5,0,1,88478 +pos,POS-C014559,COC(=O)c1cc2c([nH]c3ccccc32)c(-c2ccnc(N)n2)n1,train,16,0,2,158160 +pos,POS-C014560,COC(=O)c1cc2c(ncn2C)c(F)c1Nc1ccc(Br)cc1F,train,5,0,1,116797 +pos,POS-C014561,COC(=O)c1cc2c(ncn2C)c(F)c1Nc1ccccc1F,train,5,0,1,515694 +pos,POS-C014562,COC(=O)c1cc2cc(CNCCn3ccnc3)sc2[nH]1,train,8,0,1,67049 +pos,POS-C014563,COC(=O)c1cc2cc(NC(=O)CCC3CCNCC3)ccc2o1,train,8,0,1,224793 +pos,POS-C014564,COC(=O)c1ccc(-c2ccc(CNCc3ccco3)o2)cc1,train,5,0,1,208326 +pos,POS-C014565,COC(=O)c1ccc(-c2nc(CN3CCOC(C4CCCO4)C3)cs2)cc1,train,8,0,1,292593 +pos,POS-C014566,COC(=O)c1ccc(-n2c(C)nc3ccc(OC)cc3c2=O)cc1,train,6,0,1,204465 +pos,POS-C014568,COC(=O)c1ccc(C(=O)N(CCc2cccs2)C2CC2)cc1,train,5,0,1,215569 +pos,POS-C014569,COC(=O)c1ccc(C(=O)N(Cc2ccco2)c2nc3ccccc3s2)cc1,train,5,0,1,303698 +pos,POS-C014571,COC(=O)c1ccc(C(=O)N2C3CCC2CC(OC)C3)cc1,train,8,0,1,185740 +pos,POS-C014572,COC(=O)c1ccc(C(=O)N2CC(OCC(F)(F)F)C2)cc1,train,13,0,1,453949 +pos,POS-C014573,COC(=O)c1ccc(C(=O)N2CC(Oc3cccnc3)C2)cc1,train,8,0,1,466799 +pos,POS-C014576,COC(=O)c1ccc(C(=O)N2CCCC(Oc3ncccn3)C2)cc1,train,5,0,1,214011 +pos,POS-C014577,COC(=O)c1ccc(C(=O)N2CCCN(C3CCSC3)CC2)cc1,train,8,0,1,231060 +pos,POS-C014578,COC(=O)c1ccc(C(=O)NC(C)Cc2ccc3c(c2)CCO3)cc1,train,5,0,1,285896 +pos,POS-C014579,COC(=O)c1ccc(C(=O)NC2CCN(c3nccs3)C2)cc1,train,8,0,1,131103 +pos,POS-C014580,COC(=O)c1ccc(C(=O)NCC#CCOc2ccccc2OC)cc1,train,5,0,1,538156 +pos,POS-C014583,COC(=O)c1ccc(C(=O)NCC2(O)CCc3ccccc3C2)cc1,train,5,0,1,285919 +pos,POS-C014584,COC(=O)c1ccc(C(=O)NCCc2csc(-n3nc(C)cc3C)n2)cc1,train,8,0,1,254211 +pos,POS-C014585,COC(=O)c1ccc(C(=O)NCCn2cc(-c3ccco3)cn2)cc1,train,8,0,1,207697 +pos,POS-C014586,COC(=O)c1ccc(C(=O)NCc2cc(C3CC3)n(C)n2)cc1,train,8,0,1,175703 +pos,POS-C014587,COC(=O)c1ccc(C(=O)NCc2ccc(-c3ccnn3C)o2)cc1,train,8,0,1,207684 +pos,POS-C014588,COC(=O)c1ccc(C(=O)NCc2nn(C)c3c2COCC3)cc1,train,8,0,1,176442 +pos,POS-C014592,COC(=O)c1ccc(C(=O)Nc2cnn(C3CCOCC3)c2)cc1,train,8,0,1,176450 +pos,POS-C014593,COC(=O)c1ccc(C(=O)Nc2cnn(CC3CCCCO3)c2)cc1,train,8,0,1,221703 +pos,POS-C014595,COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2c(-c3ccccc3)c(-c3ccccc3)n[nH]c2=O)c1,train,5,0,1,496602 +pos,POS-C014596,COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2ccc(SC)cc2OC)c1,train,4,0,1,251133 +pos,POS-C014598,COC(=O)c1ccc(C)c(NC(=O)C2COc3ccccc3O2)c1,train,5,0,1,208517 +pos,POS-C014599,COC(=O)c1ccc(C2CCNCC2)cc1,train,8,0,1,452266 +pos,POS-C014600,COC(=O)c1ccc(CN(c2cccc(C)c2)S(=O)(=O)c2cccn3c(C)nnc23)o1,train,8,0,1,309204 +pos,POS-C014601,COC(=O)c1ccc(CN2CCC(c3nnc(C(C)C)o3)CC2)o1,train,8,0,1,526218 +pos,POS-C014602,COC(=O)c1ccc(CN2N=C(C(=O)N3CCC(C)CC3)S(=O)(=O)c3ccccc32)o1,train,8,0,1,487531 +pos,POS-C014605,COC(=O)c1ccc(COc2coc(CN3CCN(c4ccccc4F)CC3)cc2=O)o1,train,8,0,1,352115 +pos,POS-C014606,COC(=O)c1ccc(CSc2n[nH]c(=O)c3cc(-c4ccco4)nn23)o1,train,5,0,1,117676 +pos,POS-C014607,COC(=O)c1ccc(CSc2nc(=O)c3ccccc3[nH]2)cc1,train,8,0,1,159777 +pos,POS-C014608,COC(=O)c1ccc(CSc2nc(=O)n3cccc(C)c3n2)cc1,train,5,0,1,162377 +pos,POS-C014609,COC(=O)c1ccc(CSc2nc(C(F)F)cc(C)c2C#N)o1,train,5,0,1,83509 +pos,POS-C014610,COC(=O)c1ccc(CSc2nc(C)cc(C)c2C#N)cc1,train,5,0,1,164550 +pos,POS-C014612,COC(=O)c1ccc(CSc2nc3sc4c(c3c(=O)n2C)CCC4)cc1,train,5,0,1,246480 +pos,POS-C014613,COC(=O)c1ccc(CSc2ncc(CO)n2Cc2ccccc2)o1,train,5,0,1,529148 +pos,POS-C014615,COC(=O)c1ccc(Cn2c(-c3nnco3)cc3ccccc32)cc1,train,5,0,1,240326 +pos,POS-C014617,COC(=O)c1ccc(Cn2cnc(-c3ccc(C)cc3)cc2=O)o1,train,8,0,1,204500 +pos,POS-C014618,COC(=O)c1ccc(Cn2nc(-c3ccccc3)c3sc(N4CCCC4)nc3c2=O)cc1,train,5,0,1,363976 +pos,POS-C014619,COC(=O)c1ccc(Cn2nc(C3CC3)c3cnn(-c4ccc(F)cc4)c3c2=O)o1,train,5,0,1,304209 +pos,POS-C014620,COC(=O)c1ccc(Cn2nc(C3CC3)n(-c3ccccc3)c2=O)o1,train,8,0,1,207643 +pos,POS-C014621,COC(=O)c1ccc(Cn2nc(C3CCN(S(C)(=O)=O)CC3)n(C)c2=O)cc1,train,5,0,1,232025 +pos,POS-C014624,COC(=O)c1ccc(N2CCN(C(=O)c3cn[nH]c3C3CCCO3)C(C)C2)cc1,train,8,0,1,322142 +pos,POS-C014627,COC(=O)c1ccc(N=C2SC(C(=O)NCCc3ccccc3)CC(=O)N2C)cc1,train,5,0,1,336413 +pos,POS-C014628,COC(=O)c1ccc(NC(=O)C2CC=CCC2C(=O)O)cc1,train,5,0,1,132921 +pos,POS-C014629,COC(=O)c1ccc(NC(=O)C2CN(S(=O)(=O)C3CC3)C2)cc1,train,5,0,1,99823 +pos,POS-C014631,COC(=O)c1ccc(NC(=O)CCCn2nc(-c3cccc(OC)c3)ccc2=O)cc1,train,5,0,1,352573 +pos,POS-C014632,COC(=O)c1ccc(NC(=O)CCc2ccc3c(c2)CCO3)cc1,train,5,0,1,251002 +pos,POS-C014635,COC(=O)c1ccc(NC(=O)Cn2cnc3nc(N4CCCC4)ncc3c2=O)cc1,train,5,0,1,283670 +pos,POS-C014636,COC(=O)c1ccc(NC(=O)Nc2c3c(nn2C)CSC3)cc1,train,8,0,1,457720 +pos,POS-C014637,COC(=O)c1ccc(NC(=O)c2cc(N3CCCCC3)ncn2)cc1,train,8,0,1,219150 +pos,POS-C014638,COC(=O)c1ccc(NC(=O)c2ccc3nc(C)sc3c2)cc1,train,5,0,1,159751 +pos,POS-C014640,COC(=O)c1ccc(Nc2ccnc3c2c(=O)n(C)c(=O)n3C)cc1,train,10,0,2,165346 +pos,POS-C014641,COC(=O)c1ccc(Nc2nc(Nc3cccc(OC)c3)nc(N3CCOCC3)n2)cc1,train,6,0,1,338569 +pos,POS-C014642,COC(=O)c1ccc(O)cn1,train,5,0,1,433593 +pos,POS-C014643,COC(=O)c1ccc(OC(=O)CCCCCCC(=O)NO)cc1,train,5,0,1,147606 +pos,POS-C014644,COC(=O)c1ccc(OC)c(-c2c(OC)cc(OC)cc2OC)c1,train,8,0,1,530261 +pos,POS-C014645,COC(=O)c1ccc(OC)c(CN2C=NS(=O)(=O)c3ccc(C)cc32)c1,train,5,0,1,211050 +pos,POS-C014646,COC(=O)c1ccc(OC)c(S(=O)(=O)N2CCCN(C3CCSC3)CC2)c1,train,8,0,1,235067 +pos,POS-C014648,COC(=O)c1ccc(OC)c(S(=O)(=O)NCC2CCN(C(=O)N(C)C)CC2)c1,train,8,0,1,236240 +pos,POS-C014650,COC(=O)c1ccc(OCCN2CCCC(c3nnc(C)s3)C2)c(Cl)c1,train,5,0,1,223392 +pos,POS-C014651,COC(=O)c1ccc(Oc2ccnc3cc(Cl)ccc23)cc1,train,6,0,1,156606 +pos,POS-C014653,COC(=O)c1ccc(Oc2nc(SC)nc(N(C)C)n2)cc1,train,16,0,1,67290 +pos,POS-C014655,COC(=O)c1ccc(S(=O)(=O)CC(=O)NC2CC2)cc1,train,5,0,1,44734 +pos,POS-C014657,COC(=O)c1ccc(S(=O)(=O)N2CCC(Oc3ccc4ccccc4n3)C2)cc1,train,5,0,1,308846 +pos,POS-C014658,COC(=O)c1ccc(S(=O)(=O)N2CCN(C)CC2)nc1C,train,8,0,1,50395 +pos,POS-C014659,COC(=O)c1ccc(S(=O)(=O)N2CCn3nccc3C2)cc1,train,8,0,1,64341 +pos,POS-C014660,COC(=O)c1ccc(S(=O)(=O)NC2CCCNC2C)cc1OC,train,8,0,1,514762 +pos,POS-C014661,COC(=O)c1ccc(S(=O)(=O)NCCc2cc(C)n(C)n2)cc1,train,8,0,1,103473 +pos,POS-C014662,COC(=O)c1ccc(S(=O)(=O)NCc2cnn3c2CCCC3)cc1,train,8,0,1,139417 +pos,POS-C014663,COC(=O)c1ccc(S(=O)(=O)Nc2cc(C)nn2-c2ccccc2)cc1OC,train,8,0,1,249743 +pos,POS-C014664,COC(=O)c1ccc(S(=O)(=O)Nc2ccccc2Cc2nc(C3CC3)no2)cc1,train,5,0,1,280460 +pos,POS-C014665,COC(=O)c1ccc([C@H]2c3[nH]c4ccccc4c3C[C@H](C(=O)OC)N2C(=O)CCl)cc1,train,5,0,1,349626 +pos,POS-C014667,COC(=O)c1ccc2c(=O)n(-c3cc(F)cc(F)c3)c(N3CCOCC3)nc2c1,train,5,0,1,481476 +pos,POS-C014669,COC(=O)c1ccc2c(=O)n(-c3ccc(Cl)cc3)c(N3CCN(C4CCCCC4)CC3)nc2c1,train,8,0,1,386718 +pos,POS-C014673,COC(=O)c1ccc2c(Br)cccc2n1,train,5,0,1,19770 +pos,POS-C014674,COC(=O)c1ccc2c(C(=Nc3ccc(N(C)C(=O)CN4CCN(C)CC4)cc3)c3ccccc3)c(O)[nH]c2c1,train,27,0,1,408914 +pos,POS-C014675,COC(=O)c1ccc2c(I)n(C)nc2c1,train,8,0,1,9155 +pos,POS-C014677,COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1)c1ccccc1,train,8,0,1,408948 +pos,POS-C014678,COC(=O)c1ccc2c(c1)nc(NC(=O)c1ccccc1)n2CCCc1ccccc1,train,8,0,1,375041 +pos,POS-C014679,COC(=O)c1ccc2c(ccn2S(=O)(=O)c2ccccc2)n1,train,8,0,1,84174 +pos,POS-C014680,COC(=O)c1ccc2nc(C3CCN(c4ncnc5[nH]cc(Cl)c45)CC3)[nH]c2c1,train,5,0,1,279296 +pos,POS-C014684,COC(=O)c1ccc2nccc(N3CCCC3)c2c1,train,6,0,1,93279 +pos,POS-C014687,COC(=O)c1cccc(C(=O)N2CCOc3ccccc3C2C)n1,train,8,0,1,210749 +pos,POS-C014688,COC(=O)c1cccc(C(=O)NC(=S)NCc2cccnc2)c1,train,8,0,1,516425 +pos,POS-C014689,COC(=O)c1cccc(C(=O)NC2CCN(C(=O)c3cc(-c4cccs4)[nH]n3)CC2)c1,train,5,0,1,334661 +pos,POS-C014692,COC(=O)c1cccc(CNC(=O)CN2CCc3ccccc3C2)c1,train,8,0,1,483333 +pos,POS-C014695,COC(=O)c1cccc(NC(=O)CCCOc2ccc(C)cc2C)c1,train,8,0,1,291374 +pos,POS-C014696,COC(=O)c1cccc(NC(=O)CCc2cccc3[nH]ccc23)c1,train,8,0,1,246349 +pos,POS-C014697,COC(=O)c1cccc(NC(=O)CNC2(C(N)=O)CCCCC2)n1,train,8,0,1,149583 +pos,POS-C014700,COC(=O)c1cccc(NC(=O)NC2CCN(c3ccnc(Nc4ccc(F)cc4)n3)C2)c1,train,8,0,1,352315 +pos,POS-C014701,COC(=O)c1cccc(Oc2ncnc3sc(-c4ccccc4)cc23)c1,train,5,0,1,274116 +pos,POS-C014702,COC(=O)c1cccc2n[nH]c(I)c12,train,5,0,1,444715 +pos,POS-C014707,COC(=O)c1ccccc1C(=O)N1CCC(S(C)(=O)=O)C1,train,5,0,1,70551 +pos,POS-C014708,COC(=O)c1ccccc1C(=O)N1CCC(n2cc(C3CC3)nn2)C1,train,13,0,1,219022 +pos,POS-C014710,COC(=O)c1ccccc1C(=O)N1CCCC(Oc2ncc(Cl)cn2)C1,train,8,0,1,208955 +pos,POS-C014711,COC(=O)c1ccccc1C(=O)N1CCCC1c1nc(C)no1,train,5,0,1,131316 +pos,POS-C014712,COC(=O)c1ccccc1C(=O)c1ccc(OCCN2CCCCC2)cc1,train,8,0,1,340381 +pos,POS-C014713,COC(=O)c1ccccc1N,train,5,0,1,438887 +pos,POS-C014714,COC(=O)c1ccccc1N(C)C(=O)CN1CCCC(O)(C(N)=O)C1,train,8,0,1,526231 +pos,POS-C014715,COC(=O)c1ccccc1N(C)C(=O)c1ccnc(OCC2CC2)c1,train,8,0,1,253156 +pos,POS-C014716,COC(=O)c1ccccc1N(C)C(=O)c1nc(SC)ncc1Cl,train,5,0,1,86915 +pos,POS-C014718,COC(=O)c1ccccc1NC(=O)C1CCC(C)(C(=O)O)C1(C)C,train,5,0,1,230009 +pos,POS-C014721,COC(=O)c1ccccc1NC(=O)CN1CCC(N2CCCC2)CC1,train,8,0,1,536443 +pos,POS-C014722,COC(=O)c1ccccc1NC(=O)CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1,train,8,0,1,391891 +pos,POS-C014723,COC(=O)c1ccccc1NC(=O)CNCn1cnc2ccccc21,train,8,0,1,529446 +pos,POS-C014724,COC(=O)c1ccccc1NC(=O)COc1ccc(C2CCCCC2)cc1,train,5,0,1,340407 +pos,POS-C014725,COC(=O)c1ccccc1NC(=O)CSc1[nH]c(=O)cc(C)c1C#N,train,5,0,1,466221 +pos,POS-C014726,COC(=O)c1ccccc1NC(=O)CSc1nc2c(oc3ccccc32)c(=O)n1C1CCCC1,train,5,0,1,494843 +pos,POS-C014727,COC(=O)c1ccccc1NC(=O)CSc1nccc(C)n1,train,5,0,1,90760 +pos,POS-C014728,COC(=O)c1ccccc1NC(=O)Cc1noc2ccccc12,train,5,0,1,159831 +pos,POS-C014729,COC(=O)c1ccccc1NC(=O)N[C@@H](CCSC)C(=O)OC,train,2,0,1,106239 +pos,POS-C014730,COC(=O)c1ccccc1NC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC,train,5,0,1,486906 +pos,POS-C014731,COC(=O)c1ccccc1NC(=O)c1c[nH]c2ccccc12,train,8,0,1,159634 +pos,POS-C014733,COC(=O)c1ccccc1NC(=O)c1ccc(OCC(C)C)cc1,train,5,0,1,257650 +pos,POS-C014734,COC(=O)c1ccccc1NC(=O)c1ccnc(OC2CCOC2)c1,train,5,0,1,472792 +pos,POS-C014735,COC(=O)c1ccccc1NC(=O)c1ncn(-c2ccccc2)n1,train,8,0,1,522060 +pos,POS-C014736,COC(=O)c1ccccc1NC(=O)c1oc2ccccc2c1C,train,4,0,1,527670 +pos,POS-C014737,COC(=O)c1ccccc1NC(=S)NC(=O)C1CCCCC1,train,5,0,1,142690 +pos,POS-C014738,COC(=O)c1ccccc1NC(=S)NC(=O)CCc1ccccc1,train,5,0,1,210628 +pos,POS-C014739,COC(=O)c1ccccc1Nc1c(-c2ccccc2)nc2cnc(Br)cn12,train,5,0,1,274284 +pos,POS-C014740,COC(=O)c1ccccc1OC(=Nc1ccc(C)cc1)c1ccccc1,train,8,0,1,330872 +pos,POS-C014741,COC(=O)c1ccccc1S(=O)(=O)NNc1ccc(Cl)nn1,train,13,0,2,22380 +pos,POS-C014742,COC(=O)c1ccccc1SCC(=O)Nc1cc(C)on1,train,5,0,1,61755 +pos,POS-C014744,COC(=O)c1ccccc1SCc1nc2ccccc2nc1C,train,16,0,1,203907 +pos,POS-C014749,COC(=O)c1ccsc1NC(=O)c1ccnc(OCC2CC2)c1,train,5,0,1,127671 +pos,POS-C014751,COC(=O)c1cn(CC(=O)N2CCCCCC2)c2ccccc12,train,8,0,1,224520 +pos,POS-C014753,COC(=O)c1cn(CC(=O)Nc2cccc(C)c2C)c2ccccc12,train,5,0,1,538440 +pos,POS-C014755,COC(=O)c1cn2nc(-c3ccc(F)c(C)c3)cc(C(C)C)c2n1,train,16,0,2,209522 +pos,POS-C014757,COC(=O)c1cnc(N2CCN(c3nnc(Cc4ccccc4)c(C)c3C)C[C@H]2C)cn1,train,13,0,1,494098 +pos,POS-C014758,COC(=O)c1cnc(NC(=O)C(C)C2CC2)c(O)c1,train,8,0,1,45602 +pos,POS-C014764,COC(=O)c1cncc(C(=O)N2CCC(C(O)c3ccccc3C)CC2)c1,train,8,0,1,317720 +pos,POS-C014765,COC(=O)c1cncc(N2CCN(C(=O)OC(C)(C)C)CC2)n1,train,5,0,1,111244 +pos,POS-C014766,COC(=O)c1cnn(-c2cc(Nc3c(F)cccc3F)ncn2)c1C,train,6,0,1,118897 +pos,POS-C014768,COC(=O)c1cnn(CC(=O)NC2(c3ccc(OC(F)(F)F)cc3)CC2)c1,train,5,0,1,522538 +pos,POS-C014769,COC(=O)c1cnn2c(C(F)(F)F)cc(-c3ccco3)nc12,train,5,0,1,54292 +pos,POS-C014771,COC(=O)c1coc(S(=O)(=O)NC2CCCCC2CN)c1,train,5,0,1,51253 +pos,POS-C014772,COC(=O)c1csc(NC(=O)C2(C)CCN(C(C)=O)C2)c1,train,5,0,1,71784 +pos,POS-C014774,COC(=O)c1n[nH]c2c1CN(C(=O)c1ccccc1F)CC2,train,5,0,1,87673 +pos,POS-C014775,COC(=O)c1n[nH]c2ccc(C(=O)N3CCCC3)cc12,train,5,0,1,454178 +pos,POS-C014776,COC(=O)c1nc(C(C)(C)NC(=O)OCc2ccccc2)n(C)c(=O)c1O,train,8,0,1,221777 +pos,POS-C014777,COC(=O)c1nc(C(F)(F)F)n2c1CN(C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F)CC2,train,5,0,1,245468 +pos,POS-C014778,COC(=O)c1nc(C)c2cc(Oc3ccccc3)ccc2c1O,train,8,0,1,527654 +pos,POS-C014779,COC(=O)c1nc(CCNC(=O)C(C)C2CC2)sc1C,train,8,0,1,75329 +pos,POS-C014782,COC(=O)c1nc(NC(=O)OC(C)(C)C)sc1Br,train,9,0,2,446973 +pos,POS-C014784,COC(=O)c1nccc(NCCNC(=O)CC2CCCCC2)n1,train,8,0,1,464712 +pos,POS-C014785,COC(=O)c1nccc2c1[nH]c1ccccc12,train,8,0,1,36169 +pos,POS-C014786,COC(=O)c1nccnc1NC(=O)c1cc(Cl)ccc1F,train,10,0,2,508705 +pos,POS-C014787,COC(=O)c1ncn(-c2ccc(OC)cc2)c1-c1ccccc1O,train,8,0,1,204430 +pos,POS-C014788,COC(=O)c1nn(-c2cccc(C)c2)c2nc3ccccc3n12,train,13,0,1,159922 +pos,POS-C014790,COC(=O)c1sc(-c2ccccc2)cc1NC(=O)c1ccn(C)n1,train,4,0,1,162408 +pos,POS-C014791,COC(=O)c1sc(-c2cccs2)cc1NC(=O)/C=C/C(=O)O,train,5,0,1,56934 +pos,POS-C014792,COC(=O)c1sc(N2C(=O)C(=O)C(=C(O)c3ccc(OC)c(C)c3)C2c2ccc(C)cc2)nc1C,train,5,0,1,384201 +pos,POS-C014793,COC(=O)c1sc(NC(=O)COc2ccccc2F)nc1C,train,8,0,1,59431 +pos,POS-C014794,COC(=O)c1sc(NC(=O)c2cccnc2)c(C#N)c1C,train,13,0,2,56707 +pos,POS-C014795,COC(=O)c1sc(NCC2CCCO2)nc1C,train,8,0,1,17410 +pos,POS-C014796,COC(=O)c1sc(NCc2ccsc2)nc1C,train,8,0,1,13173 +pos,POS-C014797,COC(=O)c1sc(OCc2ccc3ccccc3n2)cc1NS(=O)(=O)C(F)(F)F,train,8,0,1,157774 +pos,POS-C014800,COC(=O)c1sc2nc(C)c3c(c2c1NC(=O)CN1CCC(C)CC1)CC(C)(C)OC3,train,6,0,1,359619 +pos,POS-C014802,COC(=O)c1sc2ncccc2c1NC(=O)c1cccc(C)c1,train,8,0,1,159769 +pos,POS-C014803,COC(=O)c1sc2ncnc(Nc3ccc(Oc4ccccc4)cc3)c2c1C,train,5,0,1,304323 +pos,POS-C014804,COC(=O)c1scc(-c2ccccc2)c1S(=O)(=O)Nc1cc(Cl)c(OC)cc1OC,train,5,0,1,277329 +pos,POS-C014807,COC(=O)c1sccc1NC(=O)COc1cccc2cccnc12,train,8,0,1,465916 +pos,POS-C014809,COC(=O)c1sccc1NC(=O)CSc1nc2ccccc2o1,train,8,0,1,84192 +pos,POS-C014811,COC(=O)c1sccc1NC(=O)CSc1nnnn1C,train,5,0,1,502745 +pos,POS-C014812,COC(=O)c1sccc1NC(=O)N1CCCC1c1nc(-c2cccc(Cl)c2)no1,train,5,0,1,243015 +pos,POS-C014813,COC(=O)c1sccc1NC(=O)c1ccc(OC)c(OC)c1,train,5,0,1,457115 +pos,POS-C014815,COC(=O)c1sccc1S(=O)(=O)N(CC(=O)Nc1ccccc1OC)c1ccc(C)cc1,train,8,0,1,334382 +pos,POS-C014816,COC(=O)c1sccc1S(=O)(=O)N1C2CCC1COC2,train,5,0,1,28681 +pos,POS-C014817,COC(=O)c1sccc1S(=O)(=O)Nc1ccc(Nc2ccccc2)cc1OC,train,5,0,1,246774 +pos,POS-C014819,COC(C(=O)NC1CC(O)C1)c1ccccc1C(F)(F)F,train,7,0,1,65914 +pos,POS-C014820,COC(C(=O)NCc1cc(C(F)(F)F)nn1C)c1cnn(C)c1,train,8,0,1,45192 +pos,POS-C014822,COC(C(=O)Nc1cccc(-c2nnnn2C)c1)c1ccccc1,train,5,0,1,168745 +pos,POS-C014823,COC(C(=O)Nc1cn(-c2ccccc2)nn1)C1CC1,train,8,0,1,510159 +pos,POS-C014824,COC(C(=O)Nc1cnn(C)c1)c1ccccc1C(F)(F)F,train,8,0,1,60831 +pos,POS-C014825,COC(C(=O)O)c1cnn(C)c1,train,8,0,1,558003 +pos,POS-C014826,COC(C)(C(=O)NC1CCN(CC2CCOC2)CC1)c1ccccc1F,train,8,0,1,299904 +pos,POS-C014828,COC(C)(C(=O)O)C(=O)NCc1ccccc1NS(C)(=O)=O,train,8,0,1,508258 +pos,POS-C014829,COC(C)(C)C(=O)NCC1(N2CCCCC2)CCCCC1,train,8,0,1,197826 +pos,POS-C014830,COC(C)(C)C(=O)NCc1nc(C(=O)O)cs1,train,5,0,1,4492 +pos,POS-C014831,COC(C)(C)C(=O)Nc1ccc(OCC(=O)O)c(Cl)c1,train,5,0,1,45007 +pos,POS-C014832,COC(C)(C)CCn1cnc2c(nnn2C)c1=O,train,8,0,1,18058 +pos,POS-C014833,COC(C)(C)c1nc(C)c(C(=O)O)s1,train,8,0,1,442272 +pos,POS-C014837,COC(C)(CNC(=O)Cc1ccsc1)c1cccc(Cl)c1,train,5,0,1,133609 +pos,POS-C014838,COC(C)(CNC(=O)NCc1cccs1)c1cccc(Cl)c1,train,5,0,1,136781 +pos,POS-C014841,COC(C)(CNc1ncc(Br)cn1)c1ccccc1F,train,5,0,1,62554 +pos,POS-C014842,COC(C)(CNc1ncnc2c1cnn2C)c1cccc(Cl)c1,train,16,0,2,133473 +pos,POS-C014843,COC(C)(CNc1ncnc2cnccc12)c1cccc(Cl)c1,train,8,0,1,467471 +pos,POS-C014846,COC(C)C(=O)N(C)Cc1ccc(C(=O)O)cc1,train,5,0,1,47762 +pos,POS-C014847,COC(C)C(=O)N1CCCCC1c1nnc(C2CCC2)o1,train,8,0,1,112411 +pos,POS-C014848,COC(C)C(=O)N1CCc2c(Br)cnc(N(C)C)c2C1,train,8,0,1,75032 +pos,POS-C014849,COC(C)C(=O)NCc1ccnc(-n2ccnc2)c1,train,8,0,1,45886 +pos,POS-C014851,COC(C)CCC(=O)N1CCCC(C)(C(=O)O)C1,train,5,0,1,53392 +pos,POS-C014853,COC(C)c1nc(C(=O)O)cs1,train,8,0,1,434658 +pos,POS-C014855,COC(C)c1nc(CNC(=O)N2CCC3(CCO3)CC2)cs1,train,8,0,1,112445 +pos,POS-C014857,COC(C)c1noc(CN2CCCN(C3CCC(C#N)C3)CC2)n1,train,8,0,1,471696 +pos,POS-C014859,COC(C)c1nsc(NCc2ccnc(N3CCCC3)c2)n1,train,8,0,1,109218 +pos,POS-C014860,COC(CC(c1c(O)cc2cc(C)oc(=O)c2c1O)c1c(O)cc2cc(C)oc(=O)c2c1O)C(=O)O,train,8,0,1,374758 +pos,POS-C014862,COC(CCSC)CNC(=O)c1cncc(Br)c1,train,10,0,2,29987 +pos,POS-C014863,COC(CCSC)CNS(=O)(=O)c1c(C)nn(C)c1C,train,10,0,2,33861 +pos,POS-C014864,COC(CNC(=O)C(C)Oc1ccccc1)c1ccc(C)s1,train,5,0,1,469853 +pos,POS-C014865,COC(CNC(=O)C1(c2cccs2)CCCC1)c1cccc(F)c1,train,8,0,1,258640 +pos,POS-C014866,COC(CNC(=O)CCc1cccc(Cl)c1)c1ccco1,train,4,0,1,133619 +pos,POS-C014867,COC(CNC(=O)CN1C(=O)CCC1=O)c1cccc(F)c1,train,5,0,1,95760 +pos,POS-C014868,COC(CNC(=O)Cc1c(F)cccc1Cl)c1ccco1,train,5,0,1,456812 +pos,POS-C014869,COC(CNC(=O)NC(c1ccccc1)c1ccccc1)c1ccc(C)s1,train,5,0,1,337533 +pos,POS-C014872,COC(CNC(=O)Nc1c(F)cccc1F)c1cccc(F)c1,train,8,0,1,123098 +pos,POS-C014873,COC(CNC(=O)Nc1ccc2c(c1)OCO2)c1cccc(F)c1,train,8,0,1,166931 +pos,POS-C014874,COC(CNC(=O)Nc1ccccc1C(F)(F)F)c1ccco1,train,4,0,1,456945 +pos,POS-C014875,COC(CNC(=O)Nc1ccccc1C)c1ccc(Cl)s1,train,5,0,1,95141 +pos,POS-C014878,COC(CNC(=O)c1cc(C2CC2)on1)c1ccccc1C,train,5,0,1,180030 +pos,POS-C014879,COC(CNC(=O)c1cnc(-c2ccccc2)nc1)c1ccccc1,train,8,0,1,279985 +pos,POS-C014881,COC(CNS(=O)(=O)c1c(C)nn(C)c1C)c1ccccc1C,train,8,0,1,150901 +pos,POS-C014882,COC(CNS(=O)(=O)c1c(C)nn(C)c1C)c1ccco1,train,8,0,1,50412 +pos,POS-C014883,COC(CNc1cc(=O)n2ccccc2n1)c1ccccc1Cl,train,16,0,1,163354 +pos,POS-C014884,COC(CNc1ncc(Br)cn1)c1ccc(C)s1,train,5,0,1,26123 +pos,POS-C014886,COC(CNc1ncnc2ncccc12)c1ccccc1Cl,train,8,0,1,122714 +pos,POS-C014887,COC(F)(C(=O)Nc1sc(C(=O)N2CCCCC2)c(C)c1C#N)C(F)(F)F,train,5,0,1,517176 +pos,POS-C014889,COC(OC)C1CCN(c2ccc([C@@H]3c4ccc(O)cc4CC[C@@H]3c3ccccc3)cc2)CC1,train,6,0,1,553823 +pos,POS-C014890,COC(c1ccccc1)(c1ccccc1)[C@H](Oc1nc(C)cc(C)n1)C(=O)O,train,5,0,1,334167 +pos,POS-C014891,COC1(C(=O)NC2CCC(C(=O)O)CC2)CCCCC1,train,5,0,1,114586 +pos,POS-C014893,COC1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CCC(c2nc(C)cc(Nc3cc(C)[nH]n3)n2)CC1,train,22,0,1,394546 +pos,POS-C014895,COC1(C(=O)Nc2csc(C(N)=O)c2)CCCCCC1,train,5,0,1,75350 +pos,POS-C014896,COC1(C(=O)O)CCN(C(=O)N(C)CC(F)(F)F)CC1,train,5,0,1,17858 +pos,POS-C014897,COC1(C(=O)O)CCN(Cc2nc(C(C)(C)C)cs2)CC1,train,7,0,1,113565 +pos,POS-C014898,COC1(C(N)C(=O)O)CCC1,train,8,0,1,431849 +pos,POS-C014899,COC1(C)CC(N(C)C(=O)NCc2ncnn2-c2ccccc2)C1(C)C,train,8,0,1,270602 +pos,POS-C014900,COC1(C)CCCN(C(=O)Nc2ccc(OC(C)C)nn2)C1,train,8,0,1,460414 +pos,POS-C014902,COC1(C)CCN(C(=O)c2cccc(Nc3cnccn3)c2)CC1,train,8,0,1,225368 +pos,POS-C014904,COC1(C)CN(CC(=O)O)C1,train,8,0,1,431865 +pos,POS-C014905,COC1(CC(=O)N[C@@H]2Cc3ccccc3[C@H]2N)CCC1,train,5,0,1,463880 +pos,POS-C014906,COC1(CC(=O)Nc2cc(C(=O)O)[nH]n2)CCC1,train,5,0,1,16543 +pos,POS-C014908,COC1(CC(O)C(=O)O)C(=O)c2c(O)c3c(c4c(C)cc(O)c1c24)OC(C)C3(C)C,train,5,0,1,338879 +pos,POS-C014909,COC1(CNC(=O)C2CC=CCC2)CCN(S(C)(=O)=O)CC1,train,10,0,1,114801 +pos,POS-C014910,COC1(CNC(=O)C2CCc3nccn3C2)CCCC1,train,8,0,1,112283 +pos,POS-C014911,COC1(CNC(=O)C2c3ccccc3Oc3ccccc32)CCN(S(C)(=O)=O)CC1,train,5,0,1,341029 +pos,POS-C014913,COC1(CNC(=O)CCc2c(C)noc2C)CCSCC1,train,5,0,1,113582 +pos,POS-C014914,COC1(CNC(=O)CCc2ccc(C(F)(F)F)cc2)CCN(S(C)(=O)=O)CC1,train,5,0,1,232776 +pos,POS-C014915,COC1(CNC(=O)CN2C(=O)CCC2=O)Cc2ccccc2C1,train,5,0,1,524850 +pos,POS-C014916,COC1(CNC(=O)N2CCN(C3CC3)C(=O)C2)CCCCC1,train,5,0,1,154568 +pos,POS-C014917,COC1(CNC(=O)N2CCS(=O)(=O)CC2C)CCC1,train,5,0,1,33435 +pos,POS-C014918,COC1(CNC(=O)NC(c2ccccc2)c2ccccc2)CCN(S(C)(=O)=O)CC1,train,8,0,1,491000 +pos,POS-C014919,COC1(CNC(=O)NCCOc2ccccc2)CCSCC1,train,5,0,1,464458 +pos,POS-C014921,COC1(CNC(=O)c2cc(C)oc2C)CCN(S(C)(=O)=O)CC1,train,5,0,1,113681 +pos,POS-C014924,COC1(CNC(=O)c2ccc3c(c2)OCO3)Cc2ccccc2C1,train,5,0,1,250983 +pos,POS-C014925,COC1(CNC(=O)c2cccc3ccccc23)CCSCC1,train,5,0,1,222682 +pos,POS-C014926,COC1(CNC(=O)c2ccoc2)CCN(S(C)(=O)=O)CC1,train,5,0,1,51273 +pos,POS-C014928,COC1(CNC(=O)c2csc(-c3ccccc3)n2)CCN(S(C)(=O)=O)CC1,train,8,0,1,228714 +pos,POS-C014931,COC1(CS(=O)(=O)N2CC3CCCC3(N)C2)CCOCC1,train,5,0,1,79904 +pos,POS-C014932,COC1(CS(=O)(=O)N[C@@H]2CC(Cn3cccn3)C[C@H]2O)CCCCC1,train,8,0,1,197492 +pos,POS-C014936,COC1/C=C/C(C)(O)C(SCC(N)C(=O)O)CC(=O)OC(C)C(C)CC/C=C/1C,train,5,0,1,327429 +pos,POS-C014937,COC1=C(C)C(=O)O[C@]12C(=O)C(C)=C1CCCCN3[C@H]([C@@H]4C[C@H](C)C(=O)O4)CC[C@@]132,train,8,0,1,359127 +pos,POS-C014940,COC1=C(O)c2c(O)c3c(c4c(C)cc(O)c(c24)C1=O)OC(C)C3(C)C,train,8,0,1,283987 +pos,POS-C014941,COC1=C(OC)C(=O)C(C2COc3c(cc(OC)c(OC)c3OC)C2)=CC1=O,train,8,0,1,288484 +pos,POS-C014943,COC1=C(OC)C(=O)[C@@]23C(=C1)C[C@@H](C)[C@@]2(C)[C@@H](O)c1cc2c(c(OC)c13)OCO2,train,8,0,1,338812 +pos,POS-C014944,COC1=C(OC)[C@H](O)[C@H](C/C=C(\C)CC/C=C(\C)CCC=C(C)C)[C@@H](C)C1=O,train,8,0,1,550003 +pos,POS-C014945,COC1=CC(=O)C=C(C)C12Oc1c(Cl)c(OC)cc(OC)c1C2=O,train,8,0,1,161536 +pos,POS-C014946,COC1=CC(=O)CC(C)C12Oc1cc(OC)cc(O)c1C2=O,train,8,0,1,129157 +pos,POS-C014947,COC1=CC(=O)C[C@@H](C)[C@@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O,train,8,0,1,166408 +pos,POS-C014948,COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O,train,13,0,1,166395 +pos,POS-C014949,COC1=CC(=O)C[C@@H](C)[C@]12Oc1cc(OC)cc(OC)c1C2=O,train,8,0,1,173636 +pos,POS-C014950,COC1=CC(=O)O/C1=C(/OC)[C@@H]1O[C@H]1c1ccccc1,train,5,0,1,88819 +pos,POS-C014951,COC1=CC(=O)OC(CCc2ccc(OC)c(OC)c2)C1,train,8,0,1,144542 +pos,POS-C014952,COC1=CC(=O)O[C@@H](/C=C/c2ccc3c(c2)OCO3)C1,train,8,0,1,88837 +pos,POS-C014953,COC1=CC(=O)O[C@@H](/C=C/c2ccccc2)C1,train,28,0,1,62353 +pos,POS-C014955,COC1=CC(=O)O[C@@H](CCc2ccc3c(c2)OCO3)C1,train,8,0,1,513481 +pos,POS-C014956,COC1=CC(=O)O[C@@H](CCc2ccccc2)C1,train,8,0,1,67681 +pos,POS-C014957,COC1=CC(=O)O[C@@H](CCc2ccccc2)[C@@H]1O,train,5,0,1,67702 +pos,POS-C014959,COC1=C[C@@H]2[C@@H]3Cc4ccc(OC)c(O)c4[C@]2(CCN3C)CC1=O,train,22,0,1,263386 +pos,POS-C014960,COC1=C[C@@]23CCN(C)[C@@H](Cc4ccc(OC)c(O)c42)C3=CC1=O,train,8,0,1,257621 +pos,POS-C014961,COC1=C[C@]23CCCN2CCc2cc4c(cc2[C@@H]3[C@@H]1O)OCO4,train,8,0,1,222860 +pos,POS-C014963,COC1C(OC(=O)/C=C/C=C/C=C/C=C/C(=O)O)CCC2(CO2)C1C1(C)OC1CC=C(C)C,train,5,0,1,496505 +pos,POS-C014964,COC1C2CC3CN(C(=O)NCc4cnc(C)n4-c4ccccc4)C1C3C2,train,8,0,1,543276 +pos,POS-C014965,COC1C2CC3CN(C(=O)Nc4c(-c5cnn(C)c5)nc5ccccn45)C1C3C2,train,7,0,1,318851 +pos,POS-C014966,COC1C2CC3CN(c4ncc(C)cc4[N+](=O)[O-])C1C3C2,train,8,0,1,103191 +pos,POS-C014969,COC1CC(=O)C23C(=O)NC(CC(C)C)C2C(C)C(C)=CC3/C=C(\C)CCC(O)C1O,train,5,0,1,382802 +pos,POS-C014970,COC1CC(=O)C23C(=O)NC(Cc4c[nH]c5ccccc45)C2C(C)C2(C)OC2C3C=CCC(C)CC1O,train,8,0,1,406674 +pos,POS-C014972,COC1CC(N(C)C(=O)NCC2CCCOC2)C1,train,8,0,1,53554 +pos,POS-C014973,COC1CC(N(C)c2nnc(-c3ccccn3)s2)C1,train,8,0,1,46208 +pos,POS-C014974,COC1CC(Nc2ncnc3c2cnn3C)C1(C)C,train,8,0,1,452630 +pos,POS-C014975,COC1CC(O[C@H]2CC[C@@]3(C)C(=CCC4C3[C@H](O)[C@@H](O)[C@]3(C)[C@@H]([C@H](C)O)CC[C@]43O)C2)OC(C)C1OC1CC(OC)C(OC2CC(OC)C(OC3OC(C)C(OC4OC(CO)C(O)C(O)C4O)C(OC)C3O)C(C)O2)C(C)O1,train,5,0,1,426208 +pos,POS-C014977,COC1CC(O[C@H]2CC[C@@]3(C)C(CCC4C3CC[C@]3(C)C(C5=CC(=O)OC5)CCC43O)C2)OC(C)C1OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,train,5,0,1,421058 +pos,POS-C014978,COC1CC2CCC(C1)N2C(=O)CCc1ccc(Cl)c(Cl)c1,train,5,0,1,182056 +pos,POS-C014979,COC1CC2CCC(C1)N2C(=O)Cc1ccc2c(c1)OCO2,train,8,0,1,185709 +pos,POS-C014980,COC1CCC(C(=O)O)(n2cc(-c3ccccc3)cn2)CC1,train,5,0,1,179774 +pos,POS-C014981,COC1CCC(C(=O)c2ccc3nc4c(cc3c2)CCCO4)CC1,train,6,0,1,291091 +pos,POS-C014983,COC1CCC(N(C(=O)C2CCC(C)CC2)c2cc(C3=CCCCC3)sc2C(=O)O)CC1,train,5,0,1,389561 +pos,POS-C014985,COC1CCC(n2c([C@@H]3CCCC(=O)N3c3ccc(F)c(F)c3)nc3cc(-c4c(C)noc4C)ccc32)CC1,train,5,0,1,405968 +pos,POS-C014988,COC1CCCC1C(=O)N1CCC(CN)(c2ccccc2)CC1,train,8,0,1,271152 +pos,POS-C014989,COC1CCCC1CNC(=O)C1CCN(c2ccc(C#N)cc2F)CC1,train,5,0,1,296270 +pos,POS-C014990,COC1CCCCC(C)=CC2C=C(C)C(C)C3C(CC(C)C)NC(=O)C23C(=O)C1,train,5,0,1,382792 +pos,POS-C014991,COC1CCCCC1C(=O)NCc1ccc(C(=O)Nc2ccncc2)cc1,train,8,0,1,542794 +pos,POS-C014992,COC1CCCCN(CC(=O)O)C1=O,train,16,0,1,443138 +pos,POS-C014993,COC1CCCN(C(=O)C2CC(=O)N(Cc3ccccc3)C2)C1,train,8,0,1,230766 +pos,POS-C014994,COC1CCCN(C(=O)C2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)C1,train,8,0,1,475763 +pos,POS-C014995,COC1CCCN(C(=O)NCCC2(O)CCC2)C1,train,8,0,1,53546 +pos,POS-C015000,COC1CCCN(C(=O)c2ccc(-n3cnc4ccccc43)cc2)C1,train,6,0,1,284831 +pos,POS-C015001,COC1CCCN(C(=O)c2cnc(C)nc2N)C1,train,8,0,1,31608 +pos,POS-C015002,COC1CCCN(C2CCCN(c3cnn(C)c3)C2=O)C1,train,8,0,1,113761 +pos,POS-C015003,COC1CCN(C(=O)NCCc2cccc3cccnc23)CC1,train,8,0,1,227430 +pos,POS-C015004,COC1CCN(C(=O)Nc2cccc(C3CC3)n2)CC1(C)C,train,8,0,1,194241 +pos,POS-C015005,COC1CCN(C(=O)c2cc(C(F)(F)F)c[nH]c2=O)CC1,train,8,0,1,451647 +pos,POS-C015009,COC1CCN(C2CCN(C(=O)CCCCc3ccccc3)CC2)C1,train,8,0,1,326609 +pos,POS-C015011,COC1CCN(C2CCN(C(=O)c3ccc(Cl)s3)CC2)C1,train,8,0,1,107683 +pos,POS-C015013,COC1CCN(C2CCN(S(=O)(=O)c3cccc4ccccc34)CC2)C1,train,8,0,1,296643 +pos,POS-C015015,COC1CCN(Cc2cn(CCC3CCCC3(F)F)nn2)CC1,train,8,0,1,154030 +pos,POS-C015016,COC1CCN(Cc2cn(CCc3ccccn3)nn2)CC1,train,8,0,1,151327 +pos,POS-C015018,COC1CCN(c2ccc(C(=O)NCc3ccco3)cc2)CC1,train,8,0,1,224598 +pos,POS-C015019,COC1CCN(c2nnc(-c3cc(-c4ccccc4)n[nH]3)n2C)CC1,train,8,0,1,226198 +pos,POS-C015020,COC1CCN(c2nnc(-c3ccccn3)n2CC(C)C)CC1,train,8,0,1,194931 +pos,POS-C015021,COC1CCN(c2nnc(C(C)Oc3ccccc3F)n2C)CC1,train,8,0,1,189718 +pos,POS-C015022,COC1CN(C(=O)CSCC(=O)N2CCOCC2)CCC1C,train,8,0,1,114769 +pos,POS-C015023,COCC#CCn1cnc2c(cnn2-c2ccc(C)cc2)c1=O,train,5,0,1,466874 +pos,POS-C015024,COCC#CCn1cnc2c(nnn2-c2ccccc2)c1=O,train,5,0,1,86183 +pos,POS-C015025,COCC(=O)N1CCC(COc2cccc(C(F)(F)F)n2)C1,train,8,0,1,68334 +pos,POS-C015028,COCC(=O)N1CCCc2ccc(NC(=O)c3cc(C)on3)cc21,train,8,0,1,176493 +pos,POS-C015030,COCC(=O)N1CCN(C(=O)NCc2ccc(-n3ccnc3)c(F)c2)CC1,train,8,0,1,224205 +pos,POS-C015031,COCC(=O)N1CCN(C(=O)NCc2ccc(C)s2)CC1,train,5,0,1,76864 +pos,POS-C015032,COCC(=O)N1CCN(C(=O)NCc2ncnn2C(C)(C)C)CC1,train,5,0,1,114954 +pos,POS-C015033,COCC(=O)N1CCN(C(=O)[C@H]2CCCC(=O)N2)CC1,train,5,0,1,52118 +pos,POS-C015034,COCC(=O)N1CCN(C(=O)c2c[nH]cc2Cc2ccccc2)CC1,train,8,0,1,262042 +pos,POS-C015035,COCC(=O)N1CCN(C(=O)c2cc3n(n2)CCCC3)CC1,train,13,0,2,111127 +pos,POS-C015036,COCC(=O)N1CCN(C(=O)c2ccc3c(c2)C(=O)N(C)C3=O)CC1,train,5,0,1,176526 +pos,POS-C015038,COCC(=O)N1CCN(C(=O)c2ccn[nH]2)CC1,train,5,0,1,17583 +pos,POS-C015040,COCC(=O)N1CCN(S(=O)(=O)c2c(C)cnn2C)CC1,train,5,0,1,32736 +pos,POS-C015041,COCC(=O)N1CCN(S(=O)(=O)c2cn(C)cn2)CC1,train,5,0,1,504726 +pos,POS-C015044,COCC(=O)N1CCc2cc(NC(=O)Cn3cc(Cl)cn3)ccc21,train,5,0,1,517127 +pos,POS-C015045,COCC(=O)NC/C=C/c1ccc2ncnc(Nc3ccc(Oc4ccc(C)nc4)c(C)c3)c2c1,train,5,0,1,392076 +pos,POS-C015047,COCC(=O)NC1CN(C(=O)c2nc(C)ccc2Br)C1,train,5,0,1,44758 +pos,POS-C015049,COCC(=O)NCCCn1nc(-c2cccnc2)ccc1=O,train,5,0,1,100761 +pos,POS-C015052,COCC(=O)N[C@@H]1CN(C(=O)N(C)CC(C)C)C[C@H]1c1nccn1C,train,8,0,1,197606 +pos,POS-C015053,COCC(=O)N[C@H]1C[C@@H](CO)N(Cc2cn[nH]c2-c2ccccc2)C1,train,5,0,1,231742 +pos,POS-C015054,COCC(=O)Nc1c2c(nn1-c1ccc(C)cc1C)CSC2,train,8,0,1,138187 +pos,POS-C015056,COCC(=O)Nc1ccc(-c2nc3cccnc3s2)cc1C,train,5,0,1,124026 +pos,POS-C015057,COCC(=O)Nc1ccc(-n2c(C)nc3ncccc3c2=O)cc1,train,7,0,1,165214 +pos,POS-C015058,COCC(=O)Nc1ccccc1-c1nc(-c2cccnc2)no1,train,5,0,1,121543 +pos,POS-C015059,COCC(=O)Nc1ccccc1NC(=O)c1ccccc1,train,5,0,1,127110 +pos,POS-C015061,COCC(C)(C)C(=O)N1CCCC(c2noc(C3CC3)n2)C1,train,7,0,1,464877 +pos,POS-C015062,COCC(C)(C)C(=O)N1CCc2c(nnn2-c2ccccc2)C1,train,8,0,1,187717 +pos,POS-C015065,COCC(C)(CC(=O)O)NC(=O)c1ccc(=O)n(C)c1,train,5,0,1,452328 +pos,POS-C015069,COCC(C)C(=O)NCc1ccccc1-n1ccnc1,train,5,0,1,102674 +pos,POS-C015071,COCC(C)NC(=O)C1CCCN(C(=O)Nc2cccc(C)c2)C1,train,8,0,1,236022 +pos,POS-C015072,COCC(C)NC(=O)N1CCC(Cc2ccc(F)cc2)C1,train,8,0,1,150248 +pos,POS-C015073,COCC(C)NC(=O)N1CCOC(c2ccc(Cl)cc2)C1,train,8,0,1,107706 +pos,POS-C015075,COCC(C)OC(=O)c1c(N)n(-c2cc(Cl)cc(Cl)c2)c2nc3ccccc3nc12,train,5,0,1,304768 +pos,POS-C015078,COCC(C)n1ccc(NC(=O)CC(C)(C)C)n1,train,8,0,1,53287 +pos,POS-C015080,COCC(Cc1ccc(OC)c(OC)c1)C(COC)Cc1cc(OC)c2c(c1)OCO2,train,5,0,1,371611 +pos,POS-C015081,COCC(Cc1ccccc1)NC(=O)Cc1cccc(C(F)(F)F)n1,train,8,0,1,212893 +pos,POS-C015082,COCC(N)C(=O)Nc1ccc(OCc2noc(C3CC3)n2)cc1,train,8,0,1,144126 +pos,POS-C015083,COCC(N)Cc1cn(Cc2coc(C(C)(C)C)n2)nn1,train,8,0,1,455598 +pos,POS-C015084,COCC(NC(=O)N1CCN(c2ccc(F)c(OC)c2)CC1)c1ccc(C)o1,train,8,0,1,296304 +pos,POS-C015085,COCC(NC(=O)N1CCOCC2(CCC2)C1)c1ccccc1,train,8,0,1,477111 +pos,POS-C015086,COCC(NC(=O)c1cc2cccc(C)c2[nH]1)c1ccco1,train,5,0,1,171533 +pos,POS-C015087,COCC(NC(=O)c1ccc(OC(F)(F)F)cc1)C1CCCO1,train,8,0,1,98714 +pos,POS-C015088,COCC(NS(=O)(=O)c1cnc(C(C)C)[nH]1)C(=O)O,train,8,0,1,5588 +pos,POS-C015090,COCC(O)CN(CCO)CC(O)Cn1ccc2ccccc21,train,13,0,1,195605 +pos,POS-C015092,COCC1(C(=O)N2C[C@H](CS(N)(=O)=O)[C@@H](C)C2)CCC1,train,8,0,1,53675 +pos,POS-C015093,COCC1(C(=O)NC2CC(=O)N(C(C)(C)C)C2)CC1,train,8,0,1,79055 +pos,POS-C015094,COCC1(C(=O)Nc2c(C)c(C(F)(F)F)nn2C)CCC1,train,8,0,1,48564 +pos,POS-C015095,COCC1(C(=O)Nc2ccc(Oc3ccc(C)cc3)cc2)CCNC1,train,8,0,1,483802 +pos,POS-C015096,COCC1(C(=O)Nc2ccn(-c3cccc(C(F)(F)F)c3)n2)CCC1,train,8,0,1,170794 +pos,POS-C015097,COCC1(C(=O)Nc2cnc3c(c2)CCC3)CCCCC1,train,6,0,1,470916 +pos,POS-C015098,COCC1(C(=O)O)CCCN1C(=O)C1CCCO1,train,5,0,1,32456 +pos,POS-C015099,COCC1(C(=O)O)CCN(C(=O)Nc2ccc(C(F)(F)F)nc2)C1,train,5,0,1,65818 +pos,POS-C015100,COCC1(C(=O)O)CCN(C(=O)c2cc(-c3ccc(F)cc3)n[nH]2)CC1,train,16,0,1,474258 +pos,POS-C015102,COCC1(C(=O)O)CCN(c2nccn3nc(C(F)(F)F)cc23)C1,train,8,0,1,63611 +pos,POS-C015103,COCC1(C)CCN(C(=O)Nc2ccc(-n3cccn3)nc2)CC1,train,5,0,1,191133 +pos,POS-C015104,COCC1(C)CCN(C(=O)Nc2cnn(-c3ncccn3)c2)CC1,train,5,0,1,149734 +pos,POS-C015105,COCC1(CNC(=O)c2c[nH]c3ncccc23)CCNCC1,train,5,0,1,148910 +pos,POS-C015106,COCC1(CNC(=O)c2cnccc2N(C)C)OCCc2ccccc21,train,8,0,1,484306 +pos,POS-C015107,COCC1(CNc2cc(C)nc3ncnn23)CCCN1,train,8,0,1,452793 +pos,POS-C015108,COCC1(CNc2nc(C)c(C#N)cc2Cl)CCCN1,train,8,0,1,72976 +pos,POS-C015109,COCC1(CNc2nc3ccccc3nc2C)CCNCC1,train,5,0,1,193166 +pos,POS-C015110,COCC1(CNc2ncc(Br)cc2C#N)CCNCC1,train,8,0,1,72905 +pos,POS-C015112,COCC1(CO)C(=O)C2CCN1CC2,train,8,0,1,5779 +pos,POS-C015113,COCC1(Cc2nc(-c3cccn4ncnc34)no2)CC1,train,8,0,1,454241 +pos,POS-C015114,COCC1(O)CCN(C(=O)C2(c3ccc(C)cc3)CCOCC2)CC1,train,8,0,1,485066 +pos,POS-C015115,COCC1(O)CCN(C(=O)CN2C(=O)CCc3ccccc32)CC1,train,5,0,1,231137 +pos,POS-C015116,COCC1(O)CCN(C(=O)NC2CCN(C3CC3)CC2)CC1,train,8,0,1,465384 +pos,POS-C015117,COCC1(O)CCN(C(=O)NC2CCN(c3cccc(Cl)c3)C2)CC1,train,8,0,1,234528 +pos,POS-C015118,COCC1(O)CCN(C(=O)NC2CCc3[nH]ncc3C2)CC1,train,5,0,1,460389 +pos,POS-C015119,COCC1(O)CCN(C(=O)Nc2ccc(Cl)cc2C)CC1,train,8,0,1,107714 +pos,POS-C015120,COCC1(O)CCN(C(=O)Nc2ccc(Cl)cn2)CC1,train,8,0,1,48328 +pos,POS-C015121,COCC1(O)CCN(C(=O)Nc2ccnc(Oc3ccccc3Cl)c2)CC1,train,8,0,1,534702 +pos,POS-C015122,COCC1(O)CCN(C(=O)c2cc(C(F)(F)F)ccc2F)CC1,train,8,0,1,95625 +pos,POS-C015127,COCC1(O)CCN(C(=O)c2ccsc2NC(=O)c2ccc3c(c2)CCC3)CC1,train,8,0,1,340923 +pos,POS-C015128,COCC1(O)CCN(C(=O)c2coc3ccccc23)CC1,train,8,0,1,140913 +pos,POS-C015130,COCC1(O)CCN(C(C)C(=O)N2CC(=O)Nc3ccccc32)CC1,train,8,0,1,476781 +pos,POS-C015131,COCC1(c2nc(Cc3ccc(OC)cc3)no2)CCNCC1,train,7,0,1,190068 +pos,POS-C015132,COCC1(c2noc(C3CCN(C(=O)N4CCCC4)CC3)n2)CCOCC1,train,8,0,1,272367 +pos,POS-C015133,COCC1(c2noc(CCn3cc(C)cn3)n2)CCCCC1,train,8,0,1,152768 +pos,POS-C015134,COCC1(c2noc([C@H]3C[C@@H]3C3CC3)n2)CCOCC1,train,5,0,1,110248 +pos,POS-C015136,COCC1CCN(C(=O)CCc2ccon2)CC1,train,8,0,1,51096 +pos,POS-C015137,COCC1CCN(C(=O)NC2CCN(C)C2c2ccc(F)c(F)c2)C1,train,8,0,1,232691 +pos,POS-C015138,COCC1CCN(C(=O)NCc2ccc(-c3csc(C)n3)cc2)C1,train,8,0,1,227764 +pos,POS-C015140,COCC1CCN(C(=O)c2ccc3ccc(OC)cc3c2)CC1,train,8,0,1,535275 +pos,POS-C015141,COCC1CCN(c2nnc(-c3cn(C)c4ccccc34)n2CCc2ccccc2)C1,train,8,0,1,379572 +pos,POS-C015143,COCC1CN(C(=O)c2ncoc2C2CC2)CCO1,train,8,0,1,48950 +pos,POS-C015144,COCC1OC(OC(C)(C)C2CCC3(C)C=C(C4CCC5C4(C)CC(O)C4OC(C(C)(C)O)CCC45C)CCC3O2)C(NC(C)=O)C(O)C1O,train,8,0,1,419281 +pos,POS-C015145,COCC1OC(OC(C)(C)C2CCC3(C)C=C(C4CCC5C4(C)CC(O)C4OC(C(C)(C)OC6OC(CO)C(O)C(O)C6NC(C)=O)CCC45C)CCC3O2)C(NC(C)=O)C(O)C1O,train,8,0,1,423428 +pos,POS-C015146,COCC1OC(OC2OC(=O)C(C(O)c3ccccc3)=C2c2ccccc2)C(NC(C)=O)C(O)C1O,train,8,0,1,387065 +pos,POS-C015148,COCCC(=O)N1CCC(NC(=O)c2cnc(C(=O)O)cn2)CC1,train,8,0,1,106912 +pos,POS-C015150,COCCC(=O)N1CCCCC1c1nncn1Cc1ccccc1,train,8,0,1,476685 +pos,POS-C015151,COCCC(=O)N1C[C@@H]2C[C@H](C1)c1ccc(NC(=O)c3ccc(-c4ccccc4)cc3)c(=O)n1C2,train,5,0,1,398597 +pos,POS-C015152,COCCC(=O)Nc1ccc2[nH]nc(C(N)=O)c2c1,train,5,0,1,27052 +pos,POS-C015153,COCCC(C)(O)CNC(=O)C1(c2ccccc2)CCOCC1,train,5,0,1,236553 +pos,POS-C015154,COCCC(C)(O)CNC(=O)CN1C(=O)c2ccccc2C1=O,train,5,0,1,143105 +pos,POS-C015156,COCCC1(CNC(=O)Nc2cccc(-n3ccnn3)c2)CC1,train,8,0,1,146469 +pos,POS-C015157,COCCC1(NC(=O)NCc2nc(-c3ccccn3)n[nH]2)CCCC1,train,8,0,1,193593 +pos,POS-C015158,COCCC1(c2nc(C3CCOc4ccccc43)no2)CCCC1,train,8,0,1,263988 +pos,POS-C015159,COCCC1CCN(C(=O)c2cc(-c3ccccc3)n[nH]2)CC1,train,9,0,1,227680 +pos,POS-C015161,COCCCN(C(=O)CCl)c1nc(-c2ccc(OC)cc2)cs1,train,5,0,1,136803 +pos,POS-C015162,COCCCN(C)C(=O)Nc1ccc(S(=O)(=O)N(C)C)c(C)c1,train,8,0,1,114436 +pos,POS-C015163,COCCCN1C(=O)C(CC(=O)Nc2ccc(Cl)cc2)S/C1=N\S(=O)(=O)c1ccccc1,train,5,0,1,312414 +pos,POS-C015164,COCCCN1C(=O)C(O)=C(C(=O)C2CC2)C1c1ccc(OC)c(OC)c1,train,8,0,1,296124 +pos,POS-C015166,COCCCN1CCc2[nH]c(SCc3cccc(Br)c3)nc(=O)c2C1,train,5,0,1,223257 +pos,POS-C015168,COCCCNC(=O)C(C)Oc1cc(C)cc2oc(=O)c(Cc3ccccc3)c(C)c12,train,8,0,1,379747 +pos,POS-C015170,COCCCNC(=O)C(Cc1ccccc1)NC(=O)c1nc(SC)ncc1Cl,train,5,0,1,261364 +pos,POS-C015171,COCCCNC(=O)C1CCC(=O)N(c2ccc3c(c2)OCO3)C1c1ccc(OC)cc1,train,8,0,1,494090 +pos,POS-C015172,COCCCNC(=O)C1CCN(c2ccc(Sc3ccc(C(C)C)cc3)nn2)CC1,train,8,0,1,360133 +pos,POS-C015173,COCCCNC(=O)C1CN(c2nc3ccccc3s2)C1,train,16,0,1,102880 +pos,POS-C015174,COCCCNC(=O)CCc1cn(C)nc1-c1ccc(F)cc1,train,16,0,1,186226 +pos,POS-C015175,COCCCNC(=O)CCn1c(=O)c2ccccc2n(CC(=O)Nc2ccc(C)cc2C)c1=O,train,8,0,1,380078 +pos,POS-C015176,COCCCNC(=O)CSc1nnc(-c2c[nH]c3ccccc23)n1CC1CCCO1,train,8,0,1,323422 +pos,POS-C015177,COCCCNC(=O)Cc1cc(-c2ccc(Cl)cc2)on1,train,8,0,1,513611 +pos,POS-C015178,COCCCNC(=O)Cc1cccn1-c1cccc(Cl)c1,train,5,0,1,136693 +pos,POS-C015179,COCCCNC(=O)Cn1cc(S(=O)(=O)c2ccc(F)cc2)c2ccccc21,train,5,0,1,284497 +pos,POS-C015180,COCCCNC(=O)N1CCC(Nc2nccnc2OC)CC1,train,5,0,1,114499 +pos,POS-C015181,COCCCNC(=O)N1CCCC1c1nc(-c2ccccc2)no1,train,8,0,1,188691 +pos,POS-C015182,COCCCNC(=O)NC1CCN(C2=NS(=O)(=O)C(c3ccccc3)=C2C)CC1,train,8,0,1,299503 +pos,POS-C015183,COCCCNC(=O)c1cc(-c2ccc(OC)c(OC)c2)nc2n[nH]c(-c3ccc(OC)cc3)c12,train,6,0,1,386377 +pos,POS-C015184,COCCCNC(=O)c1nc(NC(C)C)ncc1Br,train,8,0,1,506223 +pos,POS-C015185,COCCCNS(=O)(=O)c1ccc(C2CCCCC2)cc1,train,8,0,1,465068 +pos,POS-C015187,COCCCNc1nc(N2CCN(Cc3ccccc3)CC2)nc2c1cnn2C,train,8,0,1,325585 +pos,POS-C015188,COCCCNc1nc(Nc2ccccc2C)c2cnn(C)c2n1,train,8,0,1,188969 +pos,POS-C015189,COCCCNc1nc2c(-c3ccccc3)nnn2c2ccccc12,train,5,0,1,250060 +pos,POS-C015190,COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC,train,26,0,1,407961 +pos,POS-C015191,COCCCOc1cc2c(cc1OC)-c1cc(=O)c(C(=O)O)cn1[C@H](C(C)C)C2,train,4,0,1,342781 +pos,POS-C015193,COCCCOc1ccnc(C[S+]([O-])c2nc3ccccc3[nH]2)c1C,train,8,0,1,221470 +pos,POS-C015194,COCCCS(=O)(=O)N1CCN(c2nccc(C)c2C#N)CC1,train,8,0,1,111159 +pos,POS-C015195,COCCCc1sc(-c2ccccc2)nc1C(=O)Nc1ccccc1-c1nc2cc(CN3CCCC3)cnc2s1,train,8,0,1,554155 +pos,POS-C015197,COCCCn1c(C(=O)NCCCn2ccnc2)cc2c(=O)n(C)c(=O)n(C)c21,train,8,0,1,269619 +pos,POS-C015198,COCCCn1c(C(=O)Nc2ccc(C)c(F)c2)cc2c(=O)n(C)c(=O)n(C)c21,train,8,0,1,289172 +pos,POS-C015199,COCCCn1c(C(=O)O)cc2c(=O)n3ccccc3nc21,train,7,0,1,90923 +pos,POS-C015202,COCCCn1c(N)c(S(=O)(=O)c2ccc(Cl)cc2)c2nc3ccccc3nc21,train,5,0,1,279270 +pos,POS-C015203,COCCCn1c(SCC(N)=O)nnc1-c1ccc(C(C)(C)C)cc1,train,8,0,1,477240 +pos,POS-C015204,COCCN(C(=O)C1CC(C)(C)Oc2ccccc21)C1CCS(=O)(=O)C1,train,8,0,1,480967 +pos,POS-C015206,COCCN(C)C(=O)C1CC(C)Cc2cn[nH]c21,train,8,0,1,51974 +pos,POS-C015207,COCCN(C)S(=O)(=O)c1ccc(C(=O)O)cc1OC,train,5,0,1,31107 +pos,POS-C015208,COCCN(C)c1ccc(NC(=O)c2nc(-c3ccccc3)oc2C(F)(F)F)cn1,train,5,0,1,482027 +pos,POS-C015212,COCCN(CCOC)C(=O)CCn1c(=O)oc2ccccc21,train,8,0,1,148745 +pos,POS-C015213,COCCN(CCOC)c1ncnc2c1cnn2-c1ccccc1,train,8,0,1,184693 +pos,POS-C015214,COCCN(Cc1ccccc1)S(=O)(=O)N1CCC(C(=O)O)CC1,train,5,0,1,152643 +pos,POS-C015216,COCCN(Cc1ccoc1)C(=O)Cc1ccccc1Cl,train,8,0,1,133631 +pos,POS-C015217,COCCN(Cc1ccoc1)C(=O)Nc1ccccc1Cl,train,5,0,1,513596 +pos,POS-C015218,COCCN(Cc1ccoc1)C(=O)c1cc2ccc(OC)cc2[nH]1,train,5,0,1,217942 +pos,POS-C015219,COCCN(Cc1ccoc1)C(=O)c1cccc2ccccc12,train,8,0,1,250679 +pos,POS-C015221,COCCN(Cc1ccsc1)C(=O)CCc1ccccc1,train,8,0,1,185333 +pos,POS-C015223,COCCN(Cc1ccsc1)C(=O)c1cc(C2CC2)on1,train,5,0,1,99381 +pos,POS-C015225,COCCN1C(=O)CCc2cc(NC(=O)CC(C)(C)C)ccc21,train,8,0,1,477174 +pos,POS-C015226,COCCN1C(=O)CN(C2CCN(C(=O)C(C)(C)C)CC2)C1=O,train,13,0,1,154601 +pos,POS-C015227,COCCN1C(=O)CN(C2CCN(CC(=O)Nc3ccc(Cl)c(Cl)c3)CC2)C1=O,train,8,0,1,263680 +pos,POS-C015229,COCCN1C(=O)N[C@@H]2CN(C(=O)c3cccc(C#N)c3)CC[C@@H]21,train,8,0,1,469315 +pos,POS-C015230,COCCN1C(=O)c2ccccc2C(C(=O)NCCc2c[nH]c3ccccc23)C12CCCC2,train,8,0,1,496983 +pos,POS-C015231,COCCN1C2CCC1CC(N(C)C(=O)c1ccc(NC(C)=O)c(F)c1)C2,train,8,0,1,298657 +pos,POS-C015232,COCCN1CC(C(=O)N2CCCC2Cc2cccc(F)c2)CC1=O,train,8,0,1,266597 +pos,POS-C015233,COCCN1CC(C(=O)N2CCCNC(=O)C2)CC1=O,train,5,0,1,52113 +pos,POS-C015235,COCCN1CC(C(=O)Nc2ccc3[nH]ncc3c2)CC1=O,train,8,0,1,100583 +pos,POS-C015236,COCCN1CC(C(=O)Nc2nc3ccc(S(=O)(=O)N4CCCC4)cc3s2)CC1=O,train,5,0,1,265815 +pos,POS-C015237,COCCN1CC2=C(C1=O)C(c1ccccc1F)NC(=O)N2,train,5,0,1,92949 +pos,POS-C015238,COCCN1CCC(CNC(=O)Nc2ccc(F)c(Cl)c2)C1,train,8,0,1,107662 +pos,POS-C015240,COCCN1CCC(N(Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)C(=O)Cn2c(SCc3cccc(F)c3F)cc(=O)c3ccccc32)CC1,train,8,0,1,419489 +pos,POS-C015241,COCCN1CCC(N2CCCN(C(=O)COc3cccc(C)c3)CC2)C1=O,train,5,0,1,326464 +pos,POS-C015244,COCCN1CCC(N2CCCN(S(=O)(=O)c3c(C)c(C)cc(C)c3C)CC2)C1=O,train,8,0,1,347038 +pos,POS-C015246,COCCN1CCC(NC(=O)C(=O)Nc2ccc(C)cc2F)CC1,train,8,0,1,192312 +pos,POS-C015247,COCCN1CCC(NC(=O)C(C)(C)c2csc(-c3ccccc3F)n2)C1,train,8,0,1,296296 +pos,POS-C015248,COCCN1CCC(NC(=O)CCCc2ccccc2)CC1,train,8,0,1,236700 +pos,POS-C015249,COCCN1CCC(NC(=O)Cc2cccc(OC)c2)CC1,train,15,0,2,526677 +pos,POS-C015250,COCCN1CCC(NC(=O)N2CCc3cnc(C(C)C)nc3C2)CC1,train,8,0,1,272761 +pos,POS-C015252,COCCN1CCC(NC(=O)c2ccc3ccccc3c2)CC1,train,5,0,1,263978 +pos,POS-C015254,COCCN1CCC(NCc2ccc(-c3scnc3C)cc2)CC1,train,8,0,1,270418 +pos,POS-C015255,COCCN1CCC(NCc2ccc3nc[nH]c3c2)CC1,train,8,0,1,464619 +pos,POS-C015257,COCCN1CCCC(NC(=O)c2cc3ccncc3s2)C1,train,8,0,1,519894 +pos,POS-C015258,COCCN1CCCC1CNC(=O)CCc1nc(-c2ccc(C)c(F)c2)no1,train,8,0,1,297699 +pos,POS-C015259,COCCN1CCCN(C(=O)C(C)c2cccc(OC)c2)CC1,train,8,0,1,236741 +pos,POS-C015260,COCCN1CCN(C(=O)Nc2ccc(N3CCN(S(C)(=O)=O)CC3)nc2)CC1=O,train,5,0,1,477348 +pos,POS-C015261,COCCN1CCN(Cc2ccc(-c3n[nH]c4c3C(=O)c3c(NC(=O)NN5CCOCC5)cccc3-4)cc2)CC1,train,13,0,1,553482 +pos,POS-C015262,COCCN1CCN(c2nccc(C)n2)CC1=O,train,8,0,1,31592 +pos,POS-C015264,COCCN1CCN(c2ncnc3cccc(F)c23)CC1=O,train,8,0,1,95815 +pos,POS-C015266,COCCN1CN(C(=O)c2ccnn2C)CC1=O,train,5,0,1,17623 +pos,POS-C015267,COCCN1CN(C(=O)c2cscn2)CC1=O,train,5,0,1,3342 +pos,POS-C015268,COCCN1CN(S(=O)(=O)c2cc(C(=O)O)cc3c2CCCC3)CC1=O,train,5,0,1,187326 +pos,POS-C015269,COCCNC(=O)C(Cc1ccccc1)NC(=O)c1nc(SC)ncc1Cl,train,5,0,1,220239 +pos,POS-C015270,COCCNC(=O)CCc1csc2nc(-c3ccccc3)cn12,train,7,0,1,524161 +pos,POS-C015273,COCCNC(=O)CSc1nc2c([nH]c3ccccc32)c(=O)n1-c1cccc(C)c1C,train,8,0,1,353786 +pos,POS-C015276,COCCNC(=O)Cc1c(C)n(Cc2ccccc2)c2nc(-c3ccccc3)nn2c1=O,train,8,0,1,366686 +pos,POS-C015278,COCCNC(=O)Cc1ccc(NC(=O)c2ccsc2)cc1,train,8,0,1,135051 +pos,POS-C015279,COCCNC(=O)Cc1csc(Nc2ccc(F)cc2)n1,train,5,0,1,65993 +pos,POS-C015281,COCCNC(=O)Cn1nnc2sc3c(c2c1=O)CCCC3,train,8,0,1,72443 +pos,POS-C015282,COCCNC(=O)N1CCC(N2CC(=O)N(C3CC3)C2=O)CC1,train,5,0,1,460471 +pos,POS-C015285,COCCNC(=O)NCC1CCN(C(=O)NC(C)(C)C)CC1,train,10,0,1,115367 +pos,POS-C015288,COCCNC(=O)NCCc1ccc(-c2cnn(C)c2)s1,train,8,0,1,75806 +pos,POS-C015289,COCCNC(=O)Nc1c(C(=O)OC)sc2nc(-c3ccccc3)nc(C)c12,train,8,0,1,254260 +pos,POS-C015291,COCCNC(=O)c1c(NC(=O)c2cc(-c3ccccc3O)n[nH]2)sc2c1CCCC2,train,8,0,1,338290 +pos,POS-C015292,COCCNC(=O)c1ccc2c(=O)n(CC(C)C)c(SCC(=O)c3ccc(F)cc3)nc2c1,train,5,0,1,493909 +pos,POS-C015297,COCCNC(=O)c1nccnc1NC(=O)c1ccc(C)cc1,train,5,0,1,135859 +pos,POS-C015298,COCCNC(=O)c1nnn2c1c(=O)[nH]c1cc(C)ccc12,train,13,0,2,509806 +pos,POS-C015300,COCCNCCc1cccc(Nc2ncc3c(n2)-c2ccccc2[C@H](c2ccccc2F)C3)c1,train,5,0,1,402397 +pos,POS-C015302,COCCNCc1ccc(-c2cc3nccc(Oc4ccc(NC(=S)NC(=O)Cc5ccc(F)cc5)cc4F)c3s2)nc1,train,5,0,1,408358 +pos,POS-C015303,COCCNS(=O)(=O)c1ccc(N2CCCCC2=O)cc1,train,8,0,1,75527 +pos,POS-C015305,COCCNc1cc(NC(=O)N2CCCc3cc(CN4CCN(C)CC4=O)c(C=O)nc32)ncc1C#N,train,5,0,1,380274 +pos,POS-C015306,COCCNc1cc(NC(=O)N2CCCc3cc(CN4CCOCC4=O)c(C=O)nc32)ncc1C#N,train,5,0,1,368438 +pos,POS-C015307,COCCNc1nc(NCc2ccc3c(c2)OCO3)nc2nccnc12,train,8,0,1,173414 +pos,POS-C015309,COCCNc1nc2ccc(C#CC3(O)CCCCC3)cc2n1-c1ccnc(N)n1,train,4,0,1,341340 +pos,POS-C015310,COCCNc1oc(-c2ccc(OC)cc2)nc1S(=O)(=O)c1ccc(F)cc1,train,5,0,1,248813 +pos,POS-C015311,COCCNc1oc(-c2ccccc2C)nc1S(=O)(=O)c1ccccc1,train,5,0,1,253253 +pos,POS-C015312,COCCOC(=O)C1=C(C)N=C2SC(C)C(=O)N2C1c1ccc(C(C)(C)C)cc1,train,8,0,1,343147 +pos,POS-C015313,COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,train,5,0,1,321881 +pos,POS-C015314,COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC/C=C/c2ccccc2)C1c1cccc([N+](=O)[O-])c1,train,13,0,1,392399 +pos,POS-C015315,COCCOC(=O)C1=C(N)Oc2c(c(=O)sc3ccccc23)C1c1cccnc1,train,8,0,1,485849 +pos,POS-C015316,COCCOC(=O)N1CCN(S(=O)(=O)c2cc(F)c(Oc3ccc(Cl)cc3)c(F)c2)C(C(=O)NO)C1,train,5,0,1,312184 +pos,POS-C015318,COCCOC(=O)c1c(N)n(CCc2ccc(OC)c(OC)c2)c2nc3ccccc3nc12,train,8,0,1,367476 +pos,POS-C015319,COCCOC(=O)c1ccccc1C(=O)OCCOC,train,5,0,1,72775 +pos,POS-C015322,COCCOCCOc1ccc(C2=N[C@@](C)(C(=O)O)CS2)c(O)c1,train,21,0,1,147644 +pos,POS-C015324,COCCOCCc1c(C)c2cc(OC)c(O)cc2oc1=O,train,10,0,1,144575 +pos,POS-C015325,COCCOc1cc(C(=O)N2CCC(C#N)(c3ccccc3)CC2)ccn1,train,8,0,1,315746 +pos,POS-C015326,COCCOc1cc(C(=O)NC2(C(=O)OC)CCCC2)ccn1,train,8,0,1,148755 +pos,POS-C015327,COCCOc1cc(C(=O)NCCCc2ccccc2)ccn1,train,8,0,1,224470 +pos,POS-C015330,COCCOc1cc(C(=O)Nc2ccc3c(c2)OCO3)ccn1,train,8,0,1,127737 +pos,POS-C015333,COCCOc1cc(F)c2c(Nc3ccc(NC(=O)Cn4cc(C(C)C)nn4)cc3)ncnc2c1,train,16,0,1,367078 +pos,POS-C015336,COCCOc1ccc(-c2cn(-c3ccccc3)c3nc[nH]c(=O)c23)cc1,train,5,0,1,541520 +pos,POS-C015337,COCCOc1ccc(C(=O)N2CCC(OCC3CC3)C2)cc1,train,10,0,1,234274 +pos,POS-C015338,COCCOc1ccc(C(=O)N2CCC(S(=O)(=O)Cc3ccco3)C2)cc1,train,8,0,1,263552 +pos,POS-C015341,COCCOc1ccc(CNc2cn[nH]c(=O)c2Cl)cn1,train,5,0,1,451626 +pos,POS-C015344,COCCOc1ccc(Cl)cc1S(=O)(=O)NC(=O)c1cnnn1C,train,5,0,1,43012 +pos,POS-C015345,COCCOc1ccc(N2CCN(CCn3ncc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)cc1,train,8,0,1,495207 +pos,POS-C015346,COCCOc1ccc(S(=O)(=O)N2CCCC(C(=O)O)C2)cc1C,train,8,0,1,152225 +pos,POS-C015347,COCCOc1ccc2c(c1)ncn2-c1ccc2cccc(N3CCC(N)CC3)c2n1,train,5,0,1,368250 +pos,POS-C015348,COCCOc1ccccc1C(=O)Nc1ccc(C(=O)N2CCOCC2)cc1,train,5,0,1,317998 +pos,POS-C015350,COCCOc1cnc(Sc2cc(C)c(-c3csc(NC(=O)c4ccncc4)n3)c(C)c2)cn1,train,8,0,1,364919 +pos,POS-C015351,COCCOc1cnc2ccn([C@H](C)c3nnc4c(F)cc(-c5cnn(C)c5)cn34)c(=O)c2c1,train,15,0,1,350880 +pos,POS-C015352,COCCOc1cnn(-c2nc(OC)cc(OC)n2)c(=O)c1Cl,train,5,0,1,42983 +pos,POS-C015353,COCCOc1nc(-c2ccc(Cl)c(Cl)c2)n(-c2ccc(NC(=O)CCl)cc2)n1,train,5,0,1,242622 +pos,POS-C015355,COCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(C(=O)O)cc3)c2n1,train,5,0,1,132072 +pos,POS-C015358,COCCc1ccc(OCC(O)CNC(C)C)cc1,train,24,0,1,114520 +pos,POS-C015359,COCCc1ccc(Oc2ccc(NC(=O)CC(C)N)cc2)cc1,train,8,0,1,264022 +pos,POS-C015361,COCCc1ccnc(NC(=O)N2CC(NC(=O)C3CC3)C2)c1,train,8,0,1,149391 +pos,POS-C015365,COCCc1nsc(N2CCN(c3ccccn3)CC2)n1,train,8,0,1,74418 +pos,POS-C015366,COCCc1nsc(NC[C@@H]2CC(=O)N(C(C)(C)C)[C@H]2c2cnn(C)c2)n1,train,8,0,1,237165 +pos,POS-C015367,COCCc1nsc(N[C@@H](C)CNC(=O)c2ccsn2)n1,train,8,0,1,450584 +pos,POS-C015368,COCCn1c(-c2cc(OC)c(OC)c(OC)c2)nc2oc3ccccc3c(=O)c2c1=O,train,8,0,1,351137 +pos,POS-C015369,COCCn1c(-c2ccc(Cl)cc2Cl)nc2oc3ccccc3c(=O)c2c1=O,train,5,0,1,273929 +pos,POS-C015371,COCCn1c(=O)c2cc(C(=O)NC(C)c3ccco3)nn2c2ccccc21,train,8,0,1,283442 +pos,POS-C015373,COCCn1c(C(=O)N2CCN(c3ccccc3F)CC2)cc2c(=O)n(C)c(=O)n(C)c21,train,8,0,1,340698 +pos,POS-C015374,COCCn1c(C(=O)NC(c2ccccc2)c2nc3ccccc3[nH]2)cc2ccccc21,train,8,0,1,384250 +pos,POS-C015376,COCCn1c(C(=O)NCCc2c[nH]c3ccccc23)cc2ccccc21,train,5,0,1,335982 +pos,POS-C015377,COCCn1c(C)c(C)sc1=NC(=O)C1C(C)(C)C1(C)C,train,8,0,1,154054 +pos,POS-C015378,COCCn1c(C)cc(C(=O)CSc2nc(C)cc(C)c2C#N)c1C,train,5,0,1,261901 +pos,POS-C015379,COCCn1c(C)cc(C)c(C(=O)N2CCN(S(=O)(=O)C(C)C)CC2)c1=O,train,5,0,1,237427 +pos,POS-C015382,COCCn1c(C)cc(C)c(C(=O)Nc2ccc3occc(=O)c3c2)c1=O,train,5,0,1,282678 +pos,POS-C015383,COCCn1c(C2CCC2)nnc1N1CCOC2(CCC2)C1,train,7,0,1,465121 +pos,POS-C015385,COCCn1c(CCc2ccccc2)nnc1SCC(=O)c1ccc(Cl)cc1,train,5,0,1,542076 +pos,POS-C015386,COCCn1c(Cc2ccc(OC)cc2)nc2ccccc21,train,8,0,1,217054 +pos,POS-C015387,COCCn1c(NC(=O)C2(C)CCCN(C(=O)c3ccccc3)C2)nc2ccccc21,train,8,0,1,549332 +pos,POS-C015388,COCCn1c(NC(=O)c2ccccc2Cl)c(C#N)c2nc3ccccc3nc21,train,8,0,1,303309 +pos,POS-C015390,COCCn1c(SC(C)C)nnc1-c1c[nH]c2ccccc12,train,8,0,1,519812 +pos,POS-C015391,COCCn1c(SCC(=O)N2CCCc3ccccc32)nc2c([nH]c3ccccc32)c1=O,train,5,0,1,493732 +pos,POS-C015392,COCCn1c(SCC(=O)Nc2ccccc2Cl)nc2c(oc3ccccc32)c1=O,train,5,0,1,304917 +pos,POS-C015393,COCCn1c(SCC(=O)Nc2ccccc2Cl)nc2cc(C(=O)OC)ccc2c1=O,train,5,0,1,307839 +pos,POS-C015394,COCCn1c(SCC(=O)c2ccccc2)nc2c(c1=O)SC(C)C2,train,5,0,1,217854 +pos,POS-C015395,COCCn1c(SCc2ccc(Cl)cc2Cl)nnc1-c1cn(C)nc1OC,train,8,0,1,173833 +pos,POS-C015396,COCCn1c(SCc2ccccc2F)nnc1-c1c[nH]c2ccccc12,train,8,0,1,279886 +pos,POS-C015397,COCCn1c2c(=O)n(C)c(=O)n(C)c2n2c(-c3ccc(Cl)cc3)nnc12,train,8,0,1,166387 +pos,POS-C015398,COCCn1cc(-c2cncc(Br)c2)nn1,train,8,0,1,502714 +pos,POS-C015399,COCCn1cc(C(=O)N2CCCC2CN2CCCC2)c2ccccc21,train,8,0,1,325095 +pos,POS-C015400,COCCn1cc(C(=O)NC(C)c2cccc(C(F)(F)F)c2)ccc1=O,train,8,0,1,473524 +pos,POS-C015401,COCCn1cc(C(=O)NC(Cc2ccccc2)c2nc3ccccc3[nH]2)c2ccccc21,train,7,0,1,496736 +pos,POS-C015402,COCCn1cc(C(=O)NCCc2c[nH]c3ccc(F)cc23)c2ccccc21,train,5,0,1,545192 +pos,POS-C015403,COCCn1cc(C(=O)NCCc2c[nH]c3ccccc23)c2ccccc21,train,5,0,1,335972 +pos,POS-C015405,COCCn1cc(CC(=O)NC(c2ccccc2)c2nc3ccccc3[nH]2)c2ccccc21,train,12,0,1,496770 +pos,POS-C015408,COCCn1cc(CNC(=O)[C@@H]2Cc3ccccc3N2C(C)=O)cn1,train,8,0,1,225773 +pos,POS-C015409,COCCn1cc(CNC(=O)c2cnn(C3CCCC3)c2C)cn1,train,8,0,1,194986 +pos,POS-C015410,COCCn1cc(CNc2nc(-c3cccnc3)nc(C)c2C)cn1,train,8,0,1,226227 +pos,POS-C015412,COCCn1cc(NC(=O)NC2CCCCC2C)c2ccccc21,train,8,0,1,270146 +pos,POS-C015415,COCCn1cc(S(=O)(=O)N(C)CC(=O)O)cn1,train,5,0,1,442740 +pos,POS-C015416,COCCn1cc(S(=O)(=O)N2CC(N3CCCC3)CC2C)cn1,train,8,0,1,114888 +pos,POS-C015417,COCCn1cc(S(=O)(=O)Nc2c(F)ccc(C)c2C(=O)O)cn1,train,5,0,1,66143 +pos,POS-C015418,COCCn1cc([C@@H]2OCC[C@H]2NC(=O)c2ccc(Cl)cc2)cn1,train,8,0,1,178595 +pos,POS-C015420,COCCn1ccc(NC(=O)C2CCCN(C(=O)c3cc(C)cc(C)c3)C2)n1,train,8,0,1,324265 +pos,POS-C015421,COCCn1ccc(NC(=O)N(C)C2CCCN(c3ccccc3)C2)n1,train,8,0,1,270626 +pos,POS-C015423,COCCn1ccc(NC(=O)c2ccc3c(c2)[nH]c(=O)n3C)n1,train,8,0,1,97414 +pos,POS-C015424,COCCn1ccc2c(C(=O)N[C@@H]3CC(Cn4cccn4)C[C@H]3O)cccc21,train,8,0,1,322012 +pos,POS-C015425,COCCn1ccc2c(NC(=O)NCc3ccccc3)cccc21,train,8,0,1,256145 +pos,POS-C015427,COCCn1ccc2c(OCC(=O)NC3CCc4cc(OC)c(OC)cc43)cccc21,train,5,0,1,368835 +pos,POS-C015428,COCCn1cnc2c(N3CC4CN(C(=O)c5cc(C(C)(C)C)[nH]n5)CC4C3)ncnc21,train,8,0,1,491173 +pos,POS-C015431,COCCn1cnc2c(Nc3cc(F)ccc3C)ncnc21,train,8,0,1,93055 +pos,POS-C015432,COCCn1cnc2c(Nc3ccc(Cl)c(F)c3)ncnc21,train,8,0,1,58791 +pos,POS-C015433,COCCn1cnc2c(Nc3ccc4c(c3)OCCO4)ncnc21,train,5,0,1,132053 +pos,POS-C015434,COCCn1nc(C(=O)N2CC(=O)Nc3cnccc32)c2c1[C@H](C)O[C@H](C)C2,train,8,0,1,263061 +pos,POS-C015436,COCCn1nc(C)c(NC(=O)N2CCNC(=O)C2C)c1C,train,8,0,1,78829 +pos,POS-C015438,COCCn1nc(C)c(NS(=O)(=O)c2ccc(C(=O)O)c(F)c2)c1C,train,8,0,1,98893 +pos,POS-C015439,COCCn1nc(C2CCCN(C(=O)CC(C)C)C2)n(C2CC2)c1=O,train,5,0,1,237851 +pos,POS-C015441,COCCn1ncc(C(=O)N2CC3CCCC3(N)C2)c1C,train,8,0,1,113771 +pos,POS-C015443,COCCn1nnc2c1CCN(S(=O)(=O)c1cc(C(=O)O)cs1)C2,train,5,0,1,46190 +pos,POS-C015444,COCO[C@H]([C@@H](C)C(=O)O)[C@@H]1CCCN1C(=O)OC(C)(C)C,train,5,0,1,115136 +pos,POS-C015446,COC[C@@H](C)n1c(C2CCOCC2)nc2cnc3cc(-c4c(C)noc4C)c(OC)cc3c21,train,4,0,1,380060 +pos,POS-C015447,COC[C@@H](Cc1ccc(OC)c(OC)c1)[C@@H](COC)Cc1cc(OC)c2c(c1)OCO2,train,5,0,1,371665 +pos,POS-C015448,COC[C@@H](Cc1ccc(OC)c(OC)c1)[C@@H](COC)Cc1ccc(OC)c(OC)c1,train,5,0,1,372288 +pos,POS-C015452,COC[C@@H]1C[C@H](OC)CN1C(=O)Nc1cnn(Cc2ccccc2)c1,train,7,0,1,231651 +pos,POS-C015454,COC[C@@]12CC[C@H](OC)[C@@]34[C@@H]5C[C@@]6(O)[C@H](OC(=O)c7ccccc7)[C@@H]5[C@@](OC(C)=O)([C@@H]([C@H](OC)[C@H]13)[C@H]4N(C)C2)[C@@H](O)[C@@H]6OC,train,8,0,1,413371 +pos,POS-C015456,COC[C@@]12CC[C@H](OC)[C@]34C([C@H]([C@H](OC)[C@H]13)[C@]1(O)[C@H]3[C@@H](OC(=O)c5ccccc5)[C@](O)(C[C@H]34)[C@@H](OC)[C@@H]1O)N(C)C2,train,5,0,1,409805 +pos,POS-C015457,COC[C@@]12CC[C@H](OC)[C@]34C([C@H]([C@H](OC)[C@H]13)[C@]1(OC(C)=O)[C@H]3[C@@H](OC(=O)c5ccccc5)[C@](O)(C[C@H]34)[C@@H](OC)[C@@H]1O)N(C)C2,train,6,0,1,413365 +pos,POS-C015458,COC[C@H](NC(=O)c1cnc(C)s1)C(=O)N[C@@H](COC)C(=O)N[C@@H](Cc1ccccc1)C(=O)[C@@]1(C)CO1,train,5,0,1,381206 +pos,POS-C015459,COC[C@H]1C[C@@H](c2ncc(-c3ccc4c(c3)COc3cc5c(ccc6[nH]c([C@@H]7CC[C@H](C)N7C(=O)[C@@H](NC(=O)OC)C(C)C)nc65)cc3-4)[nH]2)N(C(=O)[C@H](NC(=O)OC)c2ccccc2)C1,train,7,0,1,424402 +pos,POS-C015461,COC[C@]12CN(C)C3[C@@H]4[C@H](OC)[C@H]1[C@@]3([C@@H](OC)C[C@H]2O)[C@@H]1C[C@@]2(O)[C@H](OC(=O)c3ccccc3)[C@@H]1[C@]4(O)[C@@H](O)[C@@H]2OC,train,5,0,1,498459 +pos,POS-C015462,COC[C@]12CN(C)[C@@H]3[C@@H]4[C@H](OC)[C@H]1[C@@]3([C@@H](OC)C[C@H]2O)[C@@H]1C[C@@]2(O)[C@H](OC(=O)c3ccccc3)[C@@H]1[C@]4(OC(C)=O)[C@@H](O)[C@@H]2OC,train,4,0,1,413379 +pos,POS-C015463,COCc1c(-c2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)c(F)c2)c2c(N)ncnn2c1CN1CCOCC1,train,8,0,1,391634 +pos,POS-C015464,COCc1c(C(=O)N2CC(C)CC(C)C2)cnn1-c1ccccc1,train,8,0,1,266797 +pos,POS-C015465,COCc1c(C(=O)NC2(C)CCOCC2)oc2ccccc12,train,8,0,1,185585 +pos,POS-C015466,COCc1c(C(C)C)nc(C(C)C)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c1-c1ccc(F)cc1,train,12,0,1,388695 +pos,POS-C015467,COCc1c(CO)cnc(C)c1O,train,8,0,1,442246 +pos,POS-C015469,COCc1cc(=O)n(CC(=O)Nc2ccc3c(c2)CCC3)c(-c2ccncc2)n1,train,8,0,1,334582 +pos,POS-C015470,COCc1cc(=O)n(Cc2ccccc2C)c(N2CCCC2)n1,train,8,0,1,227566 +pos,POS-C015471,COCc1cc(=O)n(Cc2ncc(C)c(OC)c2C)c(N2CCCC2)n1,train,8,0,1,269266 +pos,POS-C015473,COCc1cc(=O)nc(N2CCN(c3ccccn3)CC2)[nH]1,train,8,0,1,103947 +pos,POS-C015474,COCc1cc(C)nc(OCC(=O)N/N=C/c2ccncc2)c1C#N,train,5,0,1,169047 +pos,POS-C015476,COCc1cc(N2CCC(c3ccccc3OC)C2)ncn1,train,8,0,1,182969 +pos,POS-C015477,COCc1cc(N2CCCC(C(=O)NCC3CC3)C2)c2cc(F)ccc2n1,train,8,0,1,321421 +pos,POS-C015478,COCc1cc(NC(=O)N2CCCCCC2c2ccncc2)ncn1,train,5,0,1,229299 +pos,POS-C015480,COCc1cc2nn(CC(=O)N3CCc4ccccc43)c(=O)n2c(-c2ccccc2)n1,train,8,0,1,350167 +pos,POS-C015482,COCc1ccc(-c2noc([C@@H]3C[C@H](N)[C@H]4C[C@H]43)n2)cc1,train,8,0,1,137840 +pos,POS-C015483,COCc1ccc(C(=O)NC23CC4CC(CC(C4)C2)C3)o1,train,8,0,1,191694 +pos,POS-C015485,COCc1ccc(C(=O)N[C@@H]2CC(Cn3ccnc3)C[C@H]2O)o1,train,8,0,1,463680 +pos,POS-C015486,COCc1ccc(C(=O)Nc2cc(C)nc3c(F)cc(F)cc23)o1,train,8,0,1,159085 +pos,POS-C015487,COCc1ccc(CNC(=O)N2CCC(CN3CCOCC3)CC2)cc1,train,8,0,1,301654 +pos,POS-C015489,COCc1cccc(C(=O)NC2CCCN(C)C2=O)c1,train,5,0,1,105872 +pos,POS-C015490,COCc1cccc(CNC(=O)CC2(N3CCOCC3)CCCC2)c1,train,8,0,1,300918 +pos,POS-C015492,COCc1cccc(NC(=O)NC2CCN(C3CCN(C)CC3)CC2)c1,train,8,0,1,301869 +pos,POS-C015494,COCc1ccccc1CNC(=O)N1CCCN(C(C)=O)CC1,train,8,0,1,194526 +pos,POS-C015496,COCc1ccccc1S(=O)(=O)N1CCC(C2(C)NC(=O)NC2=O)CC1,train,5,0,1,190614 +pos,POS-C015497,COCc1ccccc1S(=O)(=O)NCc1cccc(C(F)(F)F)n1,train,8,0,1,89785 +pos,POS-C015499,COCc1ccoc1C(=O)N[C@@H]1CC(Cn2cccn2)C[C@H]1O,train,8,0,1,463672 +pos,POS-C015503,COCc1cn(C2CC3CCC(C2)N3CC(F)(F)F)nn1,train,13,0,1,49979 +pos,POS-C015505,COCc1cn(C2CC3CCC(C2)N3S(=O)(=O)c2ccccc2Br)nn1,train,5,0,1,182014 +pos,POS-C015506,COCc1cn(C2CC3CCC(C2)N3c2nc(C)ns2)nn1,train,5,0,1,76281 +pos,POS-C015507,COCc1cn(C2CC3CCC(C2)N3c2ncc(F)cn2)nn1,train,5,0,1,102573 +pos,POS-C015508,COCc1cn(C2CC3CCC(C2)N3c2ncccc2C#N)nn1,train,8,0,1,525163 +pos,POS-C015509,COCc1cn(C2CCN(C(=O)NC3CCOCC3)C2)nn1,train,5,0,1,78865 +pos,POS-C015513,COCc1cnc2c(c1SCc1ccc(Cl)cc1Cl)c(=O)n(C)c(=O)n2C,train,5,0,1,205550 +pos,POS-C015514,COCc1cncc(-c2cnc3c(c2)CCCN3C(N)=O)c1,train,5,0,1,462756 +pos,POS-C015515,COCc1cncc(C(=O)N2CCCC(C(=O)O)C2)c1,train,8,0,1,71716 +pos,POS-C015516,COCc1csc(C(=O)N2CCC(C(=O)O)CC2)c1,train,5,0,1,48030 +pos,POS-C015517,COCc1nc(C(=O)O)cs1,train,8,0,1,430279 +pos,POS-C015518,COCc1nc(C)c(C(=O)N(C)c2cnn(C)c2)s1,train,8,0,1,29705 +pos,POS-C015519,COCc1nc(C)c(C(=O)O)s1,train,8,0,1,434642 +pos,POS-C015521,COCc1nc(C)cc(NC2CCN(CC3CCCC3)CC2)n1,train,8,0,1,237753 +pos,POS-C015522,COCc1nc(NC(=O)C(CCSC)n2cccc2)n[nH]1,train,5,0,1,50600 +pos,POS-C015524,COCc1nc(NC(=O)CC(c2ccccc2)n2cccc2)n[nH]1,train,5,0,1,177459 +pos,POS-C015525,COCc1nc(NC(=O)CC2(n3cccc3)CCCCC2)n[nH]1,train,8,0,1,151567 +pos,POS-C015526,COCc1nc(OC)cc(N2CC(C)(C)C2c2cccnc2)n1,train,16,0,1,187709 +pos,POS-C015527,COCc1nc(OC)cc(N2CC(O)(c3ccccc3)C2)n1,train,8,0,1,138372 +pos,POS-C015528,COCc1nc(OC)cc(N2CCC(O)(C(F)(F)F)CC2)n1,train,7,0,1,48580 +pos,POS-C015529,COCc1nc(OC)cc(N2CCCN(C(N)=O)CC2)n1,train,8,0,1,52322 +pos,POS-C015530,COCc1nc(OC)cc(N2CCN(c3cccc(Cl)c3)CC2)n1,train,8,0,1,525279 +pos,POS-C015531,COCc1nc2cc(NC3CCN(c4ccc(F)c(Cl)c4)C3=O)ccc2o1,train,5,0,1,242648 +pos,POS-C015533,COCc1nc2ccccc2n1CCOc1cccc2ccccc12,train,8,0,1,308478 +pos,POS-C015537,COCc1nc2n(n1)CCCC2NC(=O)C(c1ccccc1)C1CC1,train,8,0,1,265046 +pos,POS-C015538,COCc1nc2nccc(-c3ccc(Br)s3)n2n1,train,10,0,2,504934 +pos,POS-C015539,COCc1ncc(-c2noc(-c3ccccc3)n2)c(N)n1,train,5,0,1,59730 +pos,POS-C015540,COCc1ncc(C(=O)NCC2(O)CCC(F)(F)CC2)s1,train,5,0,1,48484 +pos,POS-C015542,COCc1ncsc1C(=O)N1CC(C)Oc2ccc(OC)cc21,train,8,0,1,135111 +pos,POS-C015543,COCc1ncsc1C(=O)N1CCN(c2cnccn2)CC1,train,5,0,1,69797 +pos,POS-C015545,COCc1nn(C)cc1C(=O)O,train,8,0,1,558040 +pos,POS-C015546,COCc1nn2c(-c3ccc(C(F)(F)F)cc3)nnc2s1,train,8,0,1,35133 +pos,POS-C015547,COCc1nn2c(CN3C[C@@H](CC(F)(F)Cl)CC3=O)c(C(F)(F)F)nc2s1,train,5,0,1,60379 +pos,POS-C015548,COCc1nnc(N2CC(Oc3ccc(F)cc3Cl)C2)n1-c1ccc(OC)nc1,train,8,0,1,248139 +pos,POS-C015549,COCc1nnc(NC(=O)C(CC(C)C)n2cccc2)s1,train,5,0,1,75793 +pos,POS-C015551,COCc1nnc(NC(=O)Cn2cc(OC)c(=O)cc2C)s1,train,5,0,1,46149 +pos,POS-C015552,COCc1nnc(NC(=O)c2c(Cl)cccc2Cl)s1,train,5,0,1,20424 +pos,POS-C015553,COCc1nnc(NS(=O)(=O)c2c(C)cc(C)cc2C)s1,train,5,0,1,47155 +pos,POS-C015557,COCc1noc(C2CCCCN2CC(=O)NCc2cccs2)n1,train,8,0,1,149541 +pos,POS-C015558,COCc1noc(C2CCCCN2Cc2nc(-c3ccccn3)no2)n1,train,5,0,1,469655 +pos,POS-C015561,COCc1nsc(N2CCC(COc3cnccn3)CC2)n1,train,8,0,1,74072 +pos,POS-C015563,COCc1nsc(N2CCN(S(=O)(=O)C3CC3)CC2)n1,train,8,0,1,18561 +pos,POS-C015565,COCc1nsc(N2CCN(c3ncc(F)cn3)CC2)n1,train,8,0,1,27581 +pos,POS-C015567,COCn1c(COc2cc(C)ccc2C(C)C)nc2ccccc21,train,8,0,1,292452 +pos,POS-C015568,COCn1ncnc1-n1cc(I)cn1,train,4,0,1,433702 +pos,POS-C015569,CON(C)C(=O)N1N=C(c2cc(F)ccc2F)S[C@@]1(CCCN)c1ccccc1,train,5,0,1,286304 +pos,POS-C015570,CON(C)C(=O)N1N=C(c2cc(F)ccc2F)S[C@]1(CCCN)c1ccccc1,train,8,0,1,286296 +pos,POS-C015571,CON(C)C(=O)[C@H](CCSC)NC(=O)c1cnc2n1CCCC2,train,8,0,1,113911 +pos,POS-C015572,CON(C)C(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C,train,5,0,1,33955 +pos,POS-C015574,CON(C)Cc1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O,train,8,0,1,494188 +pos,POS-C015575,CON1CCC(C(=O)N2CCOC(C3CCCO3)C2)CC1,train,8,0,1,114744 +pos,POS-C015578,CON=C(N)c1ccc(-c2ccc(-c3ccc(C(N)=NOC)cc3)o2)cc1,train,5,0,1,283351 +pos,POS-C015581,CO[C@@H](C(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2C1)c1ccccc1,train,8,0,1,387339 +pos,POS-C015582,CO[C@@H](C)Cn1c(=O)n(C)c2cnc3ccc(-c4cncc(C(C)(C)O)c4)cc3c21,train,8,0,1,356127 +pos,POS-C015585,CO[C@@H]([C@@H]1OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O)[C@H](O)CO,train,8,0,1,452859 +pos,POS-C015586,CO[C@@H]1CC(OC2CCC3(C)C(CCC45CCC(C6=CC(=O)OC6)C(C)(CCC43)C5=O)C2)O[C@H](C)[C@@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,train,5,0,1,499730 +pos,POS-C015588,CO[C@@H]1CCN(C(=O)C(C)(C)S(=O)(=O)C2CC2)C1,train,8,0,1,450782 +pos,POS-C015589,CO[C@@H]1CCN(C(=O)c2cccc(-n3ccnn3)c2)C1,train,5,0,1,510154 +pos,POS-C015590,CO[C@@H]1CNC[C@H]1NC(=O)c1ccccc1C(F)(F)F,train,8,0,1,43127 +pos,POS-C015592,CO[C@@H]1C[C@@H](C(=O)O)N(S(C)(=O)=O)C1,train,5,0,1,431919 +pos,POS-C015593,CO[C@@H]1C[C@@H](CO)N(C(=O)c2cnc(C)nc2C)C1,train,5,0,1,50252 +pos,POS-C015594,CO[C@@H]1C[C@@H](COc2cccnc2)N(C(=O)c2cc(C)on2)C1,train,8,0,1,139103 +pos,POS-C015595,CO[C@@H]1C[C@@H](COc2cccnc2)N(CC(=O)NCc2ccccc2)C1,train,8,0,1,484290 +pos,POS-C015597,CO[C@@H]1C[C@@H](c2nnc3n2CCC3)N(c2ncc(Cl)cc2Cl)C1,train,8,0,1,94970 +pos,POS-C015598,CO[C@@H]1C[C@@H](c2nncn2C)N(C(=O)N2CCC(Cc3ccccc3)CC2)C1,train,8,0,1,325325 +pos,POS-C015599,CO[C@@H]1C[C@H](COc2cccnc2)N(S(=O)(=O)CC(C)C)C1,train,8,0,1,113629 +pos,POS-C015600,CO[C@@H]1C[C@H](c2nnc(C)o2)N(C(=O)C2=Cc3cc(Cl)ccc3OC2)C1,train,5,0,1,208950 +pos,POS-C015602,CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C,train,13,0,1,409083 +pos,POS-C015603,CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O[C@H]2CC[C@H](N(C)C)[C@@H](C)O2)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1O,train,5,0,1,422069 +pos,POS-C015604,CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1OC(C)=O,train,13,0,1,421263 +pos,POS-C015605,CO[C@@H]1[C@H](N(C)C(=O)c2ccccc2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4,train,16,0,1,414849 +pos,POS-C015606,CO[C@@H]1[C@H](O)CCC2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C,train,5,0,1,154427 +pos,POS-C015607,CO[C@@H]1[C@H](O)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C,train,5,0,1,154440 +pos,POS-C015608,CO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(N)ncnc21,train,7,0,1,16679 +pos,POS-C015609,CO[C@@H]1[C@H](OC(=O)/C=C/C=C/C=C/C=C/C(=O)O)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C,train,10,0,1,496469 +pos,POS-C015610,CO[C@@H]1[C@H](OP(=O)(OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C[C@@H]2O)SCOC(=O)OC(C)C)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O,train,7,0,1,381828 +pos,POS-C015611,CO[C@@H]1[C@]2(O)C(=O)N3/C=C\C(C)(C)c4[nH]c5ccccc5c4/C=C\3C(=O)N2[C@]23[C@H](CO)C(C)(C)N2c2ccccc2[C@]13O,train,8,0,1,412498 +pos,POS-C015612,CO[C@@]1(NC(=O)C2SC(=C(C(N)=O)C(=O)O)S2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21,train,13,0,1,169343 +pos,POS-C015615,CO[C@@]1(NC(=O)CSC[C@@H](N)C(=O)O)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21,train,16,0,1,520313 +pos,POS-C015616,CO[C@H](C)C(=O)Nc1nc2cc3c(cc2s1)OCCO3,train,8,0,1,507427 +pos,POS-C015619,CO[C@H]1/C=C/C=C/C=C/C[C@H](OC(=O)[C@@H](C)NC(=O)C2CCCCC2)[C@H](C)[C@@H](O)/C(C)=C\CCc2cc(O)cc(c2)NC(=O)C1,train,5,0,1,416218 +pos,POS-C015621,CO[C@H]1/C=C/CC/C=C/C(=O)O[C@H]([C@H](C)C(=O)CCCC2CC(=O)NC(=O)C2)C(C)=C[C@@H](C)[C@@H]1O,train,5,0,1,552758 +pos,POS-C015622,CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(=O)c(c5oc6cc(N7CCN(CC(C)C)CC7)cc(=O)c6nc5c4c3=C2O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,train,7,0,1,425200 +pos,POS-C015623,CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,train,13,0,1,421730 +pos,POS-C015624,CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,train,13,0,1,556541 +pos,POS-C015625,CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c(c4c3C2=O)=NC2(CCN(CC(C)C)CC2)N=5)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,train,4,0,1,422934 +pos,POS-C015626,CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c(nc6cc(C)ccn65)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,train,13,0,1,421625 +pos,POS-C015627,CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C2=NC3(CCN(CC(C)C)CC3)NC2=C(NC(=O)/C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O,train,6,0,1,422948 +pos,POS-C015629,CO[C@H]1C(=O)[C@]2(C)[C@@H](OC)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c3ccccc3)C(C)=C1C2(C)C,train,13,0,1,422539 +pos,POS-C015630,CO[C@H]1CC=C2CCN3CCC4=C(CC(=O)OC4)[C@]23C1,train,8,0,1,147179 +pos,POS-C015632,CO[C@H]1CCN(C(=O)NC2CCN(c3ccccn3)C2)C1,train,8,0,1,111041 +pos,POS-C015634,CO[C@H]1CCN(C(=O)c2ccc(C(=O)NC3CC3)cc2)C1,train,5,0,1,142445 +pos,POS-C015635,CO[C@H]1CCN(S(=O)(=O)c2sc(C)nc2C)C1,train,8,0,1,5235 +pos,POS-C015636,CO[C@H]1CNCC[C@H]1N(Cc1ccccc1)Cc1ccccc1,train,8,0,1,484511 +pos,POS-C015637,CO[C@H]1CN[C@H](C(=O)O)C1,train,5,0,1,428668 +pos,POS-C015639,CO[C@H]1C[C@@H](C(=O)O)N(C)C1,train,8,0,1,431841 +pos,POS-C015640,CO[C@H]1C[C@@H](C(N)=O)N(C(=O)C2CC(=O)N(C)C2)C1,train,5,0,1,450702 +pos,POS-C015642,CO[C@H]1C[C@@H](CN)N(c2cc(N3CCC(C)CC3)ncn2)C1,train,8,0,1,154661 +pos,POS-C015643,CO[C@H]1C[C@@H](CNC(=O)C2CCCC2)N(c2cc(C)ncn2)C1,train,8,0,1,195816 +pos,POS-C015644,CO[C@H]1C[C@@H](CNC(=O)c2cn(CC3CC3)nn2)N(c2ccncn2)C1,train,8,0,1,526263 +pos,POS-C015646,CO[C@H]1C[C@@H](CO)N(C(=O)C2CCCOCC2)C1,train,8,0,1,53371 +pos,POS-C015647,CO[C@H]1C[C@H](C(=O)O)N(C(C)=O)C1,train,5,0,1,436047 +pos,POS-C015648,CO[C@H]1C[C@H](O[C@@H]2/C(C)=C/C[C@@H]3C[C@@H](C[C@]4(CC[C@H](C)[C@@H](C5CCCCC5)O4)O3)OC(=O)[C@@H]3C=C(C)/C(=N/O)[C@H]4OC/C(=C\C=C\[C@@H]2C)[C@]43O)O[C@@H](C)[C@@H]1O,train,16,0,1,421794 +pos,POS-C015649,CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)[C@@H](OC(C)=O)C[C@]43O)C2)O[C@@H](C)[C@@H]1O,train,5,0,1,411872 +pos,POS-C015650,CO[C@H]1C[C@H](O[C@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@H](C)[C@H]1O,train,5,0,1,498305 +pos,POS-C015651,CO[C@H]1C[C@H](c2nnc(C)o2)N(C(=O)c2sc3ccc(F)cc3c2C)C1,train,5,0,1,209637 +pos,POS-C015652,CO[C@H]1C[C@H](c2nnc(C)o2)N(CC2CCCC2)C1,train,8,0,1,78623 +pos,POS-C015653,CO[C@H]1C[C@H](c2nnc(C)o2)N(c2ncnc3sc(C)cc23)C1,train,8,0,1,458441 +pos,POS-C015655,CO[C@H]1c2cc(C(C)C)c(O)c(O)c2[C@@]23CCCC(C)(C)C2[C@@H]1OC3=O,train,5,0,1,324962 +pos,POS-C015656,CO[C@]12C[C@@H](COC(=O)c3cncc(Br)c3)CN(C)[C@@H]1Cc1cn(C)c3cccc2c13,train,11,0,1,366908 +pos,POS-C015657,COc1c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c2c1=O,train,5,0,1,118136 +pos,POS-C015660,COc1c(-c2ccc(O)cc2)oc2cc(O)cc(O)c2c1=O,train,5,0,1,461080 +pos,POS-C015661,COc1c(-c2ccc3cc(NS(C)(=O)=O)ccc3c2)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C,train,5,0,1,385816 +pos,POS-C015663,COc1c(-c2ccccc2)oc2ccccc2c1=O,train,8,0,1,460945 +pos,POS-C015664,COc1c(-c2nn3c(C4CCN(C)CC4)nnc3s2)cc2ccccc2c1Br,train,5,0,1,538193 +pos,POS-C015665,COc1c(/C=C/C(=O)c2ccc(O)c(CC=C(C)C)c2)ccc(O)c1O,train,5,0,1,314697 +pos,POS-C015667,COc1c(/C=C/C(=O)c2ccc(O)cc2)ccc(O)c1O,train,4,0,1,122046 +pos,POS-C015668,COc1c(B(O)O)cccc1-c1nc2ccc3[nH]ncc3c2c2c1CCC2,train,7,0,1,277027 +pos,POS-C015672,COc1c(C(=O)N2CC=C(c3ccccc3)C2)[nH]c2ccccc12,train,5,0,1,481819 +pos,POS-C015673,COc1c(C(=O)N2CCOCC2CC2CC2)[nH]c2ccccc12,train,5,0,1,224355 +pos,POS-C015674,COc1c(C(=O)NC(C)c2ccccc2)sc2cccc(F)c12,train,8,0,1,203811 +pos,POS-C015675,COc1c(C(=O)NCCN2CCCCC2C)sc2cc(Cl)ccc12,train,8,0,1,530968 +pos,POS-C015676,COc1c(C(=O)NCCSC(C)C)cnc2c1cnn2C,train,8,0,1,75739 +pos,POS-C015677,COc1c(C(=O)NCc2ccc(C)o2)sc2ccc(Cl)cc12,train,5,0,1,120320 +pos,POS-C015678,COc1c(C(=O)NCc2ccccc2C)sc2cccc(F)c12,train,8,0,1,203798 +pos,POS-C015679,COc1c(C(=O)Nc2ccc(C)cc2C)ccc2ccccc12,train,8,0,1,482259 +pos,POS-C015680,COc1c(C(=O)Nc2ccc3c(c2)OCCO3)cc2ccccc2c1Br,train,8,0,1,481347 +pos,POS-C015681,COc1c(C(=O)O)c(C)nn1C,train,8,0,1,558024 +pos,POS-C015682,COc1c(C(=O)O)cnc2ccccc12,train,8,0,1,21170 +pos,POS-C015683,COc1c(C(=O)O)cnn1-c1ccccc1,train,8,0,1,10814 +pos,POS-C015685,COc1c(C(C#N)N2N=C(C)CC2(C)C)ccc(Cl)c1Cl,train,10,0,1,94946 +pos,POS-C015686,COc1c(C(C)C)cc(O)c2c1CC[C@H]1C3=C(CC[C@]21C)C(=O)OC3,train,8,0,1,543388 +pos,POS-C015687,COc1c(C)c(C(=O)c2ccc(N)c(C(=O)O)c2)n2ccccc12,train,8,0,1,204322 +pos,POS-C015688,COc1c(C)c(C(C)(O)C(O)/C(C)=C/C(C)=C/C2(C)OC(C)C3(C)OC23)oc(=O)c1C,train,8,0,1,494375 +pos,POS-C015689,COc1c(C)c(O)c(C)c(C)c1C(=O)Oc1c(C)c(C)c(C(=O)O)c(OC)c1C,train,5,0,1,341733 +pos,POS-C015690,COc1c(C)c(O)cc2c1C(=O)c1ccccc1C2=O,train,4,0,1,117918 +pos,POS-C015693,COc1c(C)c(OCC=C(C)C)cc2c1CNC2=O,train,8,0,1,104705 +pos,POS-C015694,COc1c(C)c2c(c(O)c1C/C=C(\C)CC/C=C(\C)CCC(=O)O)C(=O)OC2,train,8,0,1,343914 +pos,POS-C015696,COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)OCCN1CCOCC1)C(=O)OC2,train,16,0,1,359915 +pos,POS-C015697,COc1c(C)cc(Br)cc1C(=O)NCc1cccnc1,train,8,0,1,512869 +pos,POS-C015699,COc1c(C)cc(NC(=O)CCc2ccccc2F)cc1C,train,5,0,1,530189 +pos,POS-C015700,COc1c(C)cc(NC(=O)c2nn(Cc3ccc(F)cc3)c3c2CN(C(=O)c2ccc[nH]2)C[C@]3(C)C(N)=O)cc1C,train,8,0,1,405911 +pos,POS-C015701,COc1c(C)cc(S(=O)(=O)N2CC(C)CC(C)C2)cc1C,train,8,0,1,465076 +pos,POS-C015702,COc1c(C)cc(S(=O)(=O)N2CCCCCC2)c(C)c1C,train,7,0,1,465056 +pos,POS-C015703,COc1c(C)cc(S(=O)(=O)N2CCN(C(=O)C3CC3)C2)cc1C,train,5,0,1,463957 +pos,POS-C015704,COc1c(C)cc(S(=O)(=O)Nc2ccc(CC(=O)NC3CC3)cc2)cc1C,train,5,0,1,292622 +pos,POS-C015705,COc1c(C)cc(S(=O)(=O)n2cnc3ccccc32)c(C)c1C,train,8,0,1,468051 +pos,POS-C015706,COc1c(C)ccc(NC(=O)C(C)n2cnc3c(N)ncnc32)c1C,train,8,0,1,181631 +pos,POS-C015707,COc1c(C)cccc1C(=O)NC(=S)Nc1cccc(C)n1,train,8,0,1,517435 +pos,POS-C015708,COc1c(C)cccc1C(=O)NCCNC(=O)c1cccs1,train,8,0,1,134973 +pos,POS-C015711,COc1c(C)cnc(CN(C)C(=O)c2c(C)nn(C)c2C)c1C,train,8,0,1,470972 +pos,POS-C015713,COc1c(C)cnc(CN2CCCC(N(C)c3ncc(C)cn3)C2)c1C,train,8,0,1,300356 +pos,POS-C015714,COc1c(C)cnc(CN2CCOC(C(=O)N3CCCC3)C2)c1C,train,8,0,1,236106 +pos,POS-C015715,COc1c(C)cnc(CSc2nc3sccc3[nH]2)c1C,train,8,0,1,454217 +pos,POS-C015716,COc1c(C)cnc(C[S+]([O-])c2nc3sccc3[nH]2)c1C,train,13,0,2,64059 +pos,POS-C015718,COc1c(C)cnc(Cn2cccc(-c3nc(-c4ccccc4Cl)no3)c2=O)c1C,train,5,0,1,329954 +pos,POS-C015719,COc1c(C)cnc(Cn2nnc(C(C)(C)S(C)(=O)=O)n2)c1C,train,8,0,1,77361 +pos,POS-C015720,COc1c(C)cnc2c1c(=O)n(CC(=O)Nc1ccc(OC(F)(F)F)cc1)c(=O)n2C,train,8,0,1,243271 +pos,POS-C015723,COc1c(C2=CC(=O)CC(OC)C(=O)O2)cc(O)c(-c2ccc(O)cc2)c1O,train,8,0,1,278925 +pos,POS-C015724,COc1c(C2COc3cc(O)c(CC=C(C)C)c(O)c3C2=O)ccc(O)c1CC=C(C)C,train,8,0,1,387593 +pos,POS-C015725,COc1c(C2COc3cc4c(c(O)c3C2=O)C=CC(C)(C)O4)ccc(O)c1CC=C(C)C,train,8,0,1,386651 +pos,POS-C015726,COc1c(C2OCC(OC(C)=O)C(OC(C)=O)C2OC(C)=O)c(O)cc2oc(-c3ccc(OC4OC(CO)C(O)C(O)C4O)cc3)cc(=O)c12,train,8,0,1,412616 +pos,POS-C015727,COc1c(CC(=O)c2cc3c(cc2O)OC(C)(C)C(O)C3)ccc2c1C=CC(C)(C)O2,train,8,0,1,550546 +pos,POS-C015728,COc1c(CC=C(C)C)c(O)c2c(=O)c3cccc(O)c3n(C)c2c1CC=C(C)C,train,8,0,1,550709 +pos,POS-C015730,COc1c(CC=C(C)C)c(O)cc2oc(=O)c(-c3ccc(O)cc3O)cc12,train,5,0,1,486636 +pos,POS-C015731,COc1c(CC=C(C)C)c(O)cc2oc(=O)c3c4ccc(O)cc4oc3c12,train,8,0,1,306094 +pos,POS-C015732,COc1c(CN)cc(CN)cc1OCCCN1Cc2ccccc2C1,train,5,0,1,297885 +pos,POS-C015734,COc1c(Cl)cc(-c2nc3ncccc3o2)cc1NC(C)=O,train,8,0,1,83267 +pos,POS-C015735,COc1c(Cl)cc(C(=O)NC2=NCCS2)cc1Cl,train,8,0,1,10129 +pos,POS-C015736,COc1c(Cl)cc(C(=O)Nc2cccc3ncccc23)cc1Cl,train,8,0,1,156362 +pos,POS-C015739,COc1c(Cl)cc(Cl)cc1CNCc1cccs1,train,16,0,2,39348 +pos,POS-C015741,COc1c(Cl)cc2c([nH]c3cnccc32)c1NC(=O)c1cccnc1C,train,5,0,1,239951 +pos,POS-C015742,COc1c(Cl)ccc2oc3cc4c(c(OC)c3c(=O)c12)[C@H]1C=CO[C@H]1O4,train,8,0,1,238893 +pos,POS-C015743,COc1c(F)cccc1C(=O)N1C[C@@H](C)CC[C@H]1CNc1ccc(Br)cn1,train,5,0,1,483571 +pos,POS-C015744,COc1c(N)ccc2c1CCC[C@H](N1CCN(CCO)CC1)C2,train,16,0,1,237265 +pos,POS-C015746,COc1c(N2CCNC(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12,train,30,0,1,258482 +pos,POS-C015749,COc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(S(=O)(=O)Cc3cccc([N+](=O)[O-])c3F)cc2F)nc1N1CCOCC1,train,4,0,1,384515 +pos,POS-C015750,COc1c(Nc2ncc(Cl)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n2)ccc2c1CC[C@@H](N1CCOCC1)CC2,train,4,0,1,497532 +pos,POS-C015751,COc1c(O)c(=O)n2c3ccccc3c3ccnc1c32,train,8,0,1,81242 +pos,POS-C015752,COc1c(O)c(C)cc2oc(NC(C)C(=O)O)c(O)c(=O)c12,train,5,0,1,65023 +pos,POS-C015753,COc1c(O)c2c(=O)cc(OC)c3c4c(OC)cc(=O)c5c(O)c(OC)c6c(c(c1CC(C)(O)C6C(C)=O)c23)c54,train,10,0,2,405313 +pos,POS-C015754,COc1c(O)c2c(=O)cc(OC)c3c4c(OC)cc(=O)c5c(O)c(OC)c6c(c(c1CC(C)=C6C(C)=O)c23)c54,train,9,0,2,405230 +pos,POS-C015755,COc1c(O)cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1O,train,5,0,1,335051 +pos,POS-C015756,COc1c(O)cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](OC(C)=O)[C@@H](O)[C@H]2O)cc1O,train,8,0,1,365996 +pos,POS-C015757,COc1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12,train,8,0,1,118040 +pos,POS-C015759,COc1c(O)cc2c(c1O)C(=O)OC(C)C2Oc1cc2c(c(O)c1OC)C(=O)OC(C)C2O,train,4,0,1,334890 +pos,POS-C015760,COc1c(O)cc2c(c1O)[C@@H]1O[C@H](COC(=O)c3cc(O)c(O)c(O)c3)[C@@H](O)[C@H](O)[C@H]1OC2=O,train,4,0,1,309721 +pos,POS-C015761,COc1c(O)cc2c(c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2,train,5,0,1,316707 +pos,POS-C015763,COc1c(O)cc2oc(-c3ccc(O)c(O)c3)c(OC)c(=O)c2c1O,train,8,0,1,160779 +pos,POS-C015766,COc1c(O)cc2oc(-c3ccc(O)cc3)cc(=O)c2c1O,train,13,0,1,461000 +pos,POS-C015768,COc1c(O)cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C,train,4,0,1,367781 +pos,POS-C015769,COc1c(O)cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c1CCC(C)(C)O,train,5,0,1,549438 +pos,POS-C015770,COc1c(O)cc2oc3cc(O)c(CCC(C)(C)O)c(O)c3c(=O)c2c1CC=C(C)C,train,8,0,1,549492 +pos,POS-C015771,COc1c(O)cc2oc3cc(O)c4c(c3c(=O)c2c1CC=C(C)C)OC(C)(C)CC4,train,8,0,1,367819 +pos,POS-C015773,COc1c(O)cc2occ(-c3ccc(O)cc3)c(=O)c2c1O,train,6,0,1,461018 +pos,POS-C015774,COc1c(O)ccc(C(O)CNC(C)(C)C)c1Cl,train,5,0,1,50906 +pos,POS-C015776,COc1c(O)ccc2c(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)cc3oc12,train,7,0,1,283754 +pos,POS-C015777,COc1c(O)ccc2c(=O)c3c(O)cc(O)c(OC)c3n(C)c12,train,8,0,1,462055 +pos,POS-C015779,COc1c(O)ccc2c1C(=O)c1c(O)cc(C)cc1[C@@H]2[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,train,5,0,1,338909 +pos,POS-C015781,COc1c(OC(C)=O)cc(O)c2c(=O)cc(-c3ccccc3)oc12,train,8,0,1,471945 +pos,POS-C015782,COc1c(OC(C)=O)cc(OC(C)=O)c2c(=O)cc(-c3ccccc3)oc12,train,5,0,1,275986 +pos,POS-C015784,COc1c(OC)c2nccc3c4ccccc4n(c1=O)c23,train,8,0,1,460864 +pos,POS-C015786,COc1c(OCCCN2CCOCC2)ccc2c3n(c(=NC(=O)c4cnc(N)nc4)nc12)CCN3,train,12,0,1,358075 +pos,POS-C015788,COc1c(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c2c(=O)cc(-c3ccccc3)oc12,train,16,0,1,332126 +pos,POS-C015789,COc1c(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccc(O)cc3)cc(=O)c2c1O,train,5,0,1,544896 +pos,POS-C015790,COc1c(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccccc3)cc(=O)c2c1O,train,4,0,1,332121 +pos,POS-C015792,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c2oc(=O)ccc2c1O,train,5,0,1,136233 +pos,POS-C015793,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c2c(=O)c(O)c(-c3ccc(O)c(O)c3)oc12,train,5,0,1,545228 +pos,POS-C015795,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2c(c1O)C(=O)c1c(cc(C)c(O)c1OC)C2=O,train,5,0,1,354177 +pos,POS-C015796,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2c(c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2,train,8,0,1,395202 +pos,POS-C015797,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2c(c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NC(C)=O)CC2,train,5,0,1,395192 +pos,POS-C015799,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccc(O)cc3)cc(=O)c2c1O,train,7,0,1,334828 +pos,POS-C015800,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccccc3)cc(=O)c2c1O,train,8,0,1,489969 +pos,POS-C015801,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2occ(-c3ccc(O)cc3)c(=O)c2c1O,train,5,0,1,334952 +pos,POS-C015803,COc1c(S(=O)(=O)N2CCN=C2C)ccc(Cl)c1Cl,train,5,0,1,504214 +pos,POS-C015804,COc1c(S(=O)(=O)NCc2cccnc2)ccc(Cl)c1Cl,train,8,0,1,507002 +pos,POS-C015805,COc1c(S(=O)(=O)n2cnc(C)c2)ccc(Cl)c1Cl,train,8,0,1,10165 +pos,POS-C015809,COc1c2c(c(C)c3c1C(=O)OC3)OC1(C)CC(O)C34OC(OC)(CC(O)C3(C)C1C2)OC4(C)C,train,5,0,1,389104 +pos,POS-C015810,COc1c2c(c(C)c3c1C(=O)OC3)OC1(C)CC(O)C34OC(OC)(CC(OC(C)=O)C3(C)C1C2)OC4(C)C,train,5,0,1,400255 +pos,POS-C015811,COc1c2c(c(C)c3c1C(=O)OC3)OC1(C)CC(O)C34OC(OC)(CCC3(C)C1C2)OC4(C)CO,train,8,0,1,389096 +pos,POS-C015813,COc1c2c(c(C)c3c1C(=O)OC3)O[C@@]1(C)CC(O)C(C(C)(C)O)[C@](C)(CCC(=O)O)[C@H]1C2,train,8,0,1,382123 +pos,POS-C015814,COc1c2c(c(C)c3c1C(=O)OC3)O[C@@]1(C)CCC3(C(C)(C)O)OC(=O)CC[C@]3(C)[C@H]1C2,train,5,0,1,381342 +pos,POS-C015815,COc1c2c(c(C)c3c1C(=O)OC3)O[C@@]1(C)C[C@@H](O)[C@]34O[C@](OC)(CC[C@]3(C)[C@H]1C2)OC4(C)C,train,5,0,1,389077 +pos,POS-C015816,COc1c2c(c(C)c3c1C(=O)OC3)O[C@@]1(C)C[C@@H](OC(C)=O)[C@]34O[C@](OC)(CC[C@]3(C)[C@H]1C2)OC4(C)C,train,8,0,1,400425 +pos,POS-C015817,COc1c2c(c(O)c3c(=O)c4c(OC)c(O)ccc4oc13)C1CCCC(C)(O2)O1,train,8,0,1,309863 +pos,POS-C015818,COc1c2c(c(O)c3c(=O)c4c(OC)c(OS(=O)(=O)O)ccc4oc13)C1CCCC(C)(O2)O1,train,5,0,1,309500 +pos,POS-C015821,COc1c2c(cc3c1-c1c(cc4c(c1OC)OCO4)CC(C)C(C)C3)OCO2,train,5,0,1,338743 +pos,POS-C015822,COc1c2c(cc3c1-c1c(cc4c(c1OC)OCO4)C[C@H](C)[C@H](C)C3)OCO2,train,5,0,1,338748 +pos,POS-C015825,COc1c2c(cc3oc(=O)ccc13)OC(C)(C)C=C2,train,8,0,1,88769 +pos,POS-C015827,COc1c2c(cc3oc(C)cc(=O)c13)O[C@H](C(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C2,train,5,0,1,343711 +pos,POS-C015832,COc1c2c(cc3occ(-c4ccc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc4)c(=O)c13)OCO2,train,5,0,1,351669 +pos,POS-C015833,COc1c2c(nc3occc13)C(CC=C(C)C)(OC)C(O)CC2,train,5,0,1,229873 +pos,POS-C015835,COc1c2ccc(C(=O)N3CC(n4c(C(C)(C)C)nc5ccccc54)C3)cc2nn1C,train,8,0,1,368255 +pos,POS-C015836,COc1c2ccc(C(=O)N3CCCc4cnccc43)cc2nn1C,train,16,0,2,472909 +pos,POS-C015837,COc1c2ccccc2nc2occc12,train,6,0,1,35426 +pos,POS-C015839,COc1c2ccoc2c(CC=C(C)C)c2oc(=O)ccc12,train,8,0,1,165847 +pos,POS-C015840,COc1c2ccoc2c(OC)c2oc(=O)ccc12,train,13,0,1,506647 +pos,POS-C015841,COc1c2ccoc2c(OCC=C(C)C)c2oc(=O)ccc12,train,5,0,1,467195 +pos,POS-C015843,COc1c2ccoc2c(OC[C@H]2OC2(C)C)c2oc(=O)ccc12,train,5,0,1,467241 +pos,POS-C015846,COc1c2ccoc2cc2oc(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(=O)c12,train,6,0,1,254521 +pos,POS-C015847,COc1c2ccoc2nc2c(O)cccc12,train,5,0,1,35535 +pos,POS-C015849,COc1c2n(cc(C(=O)O)c1=O)C[C@@H]1OCC[C@@H](C)N1C2=O,train,6,0,1,454369 +pos,POS-C015851,COc1c2occc2c(OCC=C(C)C)c2ccc(=O)oc12,train,5,0,1,467226 +pos,POS-C015852,COc1c2occc2cc2ccc(=O)oc12,train,13,0,1,34858 +pos,POS-C015854,COc1c[nH]c(C(=O)N2CCOC(c3ccccc3)C2)cc1=O,train,8,0,1,171665 +pos,POS-C015855,COc1c[nH]c(C(=O)N[C@@H]2C[C@H]2C2CCCCC2)cc1=O,train,8,0,1,148213 +pos,POS-C015856,COc1cc(-c2c(C)cc(O)cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)oc(=O)c1,train,8,0,1,260878 +pos,POS-C015857,COc1cc(-c2c(C)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)/C=C/c2ccc(O)cc2)oc(=O)c1,train,8,0,1,413946 +pos,POS-C015858,COc1cc(-c2c(NC(=O)c3ccco3)oc3c(C)cccc3c2=O)cc(OC)c1OC,train,5,0,1,363381 +pos,POS-C015859,COc1cc(-c2c3c(c(O)c4cc5c(cc24)OCO5)COC3=O)cc(OC)c1OC,train,8,0,1,329770 +pos,POS-C015860,COc1cc(-c2cc(-c3ccc(N4CCNCC4)cc3)cnc2C)cc(OC)c1OC,train,5,0,1,379498 +pos,POS-C015862,COc1cc(-c2cc(-c3ccncc3)nc(N3CCOCC3)n2)cc(OC)c1OC,train,7,0,1,490477 +pos,POS-C015864,COc1cc(-c2cc(=O)c3c(O)c(C4OC(CO)C(O)C(OC5OC(CO)C(O)C(O)C5OC5OC(CO)C(O)C(O)C5O)C4OC(=O)/C=C/c4ccc(O)cc4)c(O)cc3o2)ccc1O,train,5,0,1,421591 +pos,POS-C015865,COc1cc(-c2cc(=O)c3c(O)c(OC)c(O)cc3o2)cc(O)c1OC,train,8,0,1,205464 +pos,POS-C015866,COc1cc(-c2cc(=O)c3c(O)c(OC)c(O)cc3o2)ccc1O,train,5,0,1,160701 +pos,POS-C015867,COc1cc(-c2cc(=O)c3c(O)c(OC)c(OC)c(OC)c3o2)cc(OC)c1OC,train,8,0,1,314908 +pos,POS-C015868,COc1cc(-c2cc(=O)c3c(O)c(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)ccc1O,train,5,0,1,354161 +pos,POS-C015870,COc1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc(OC)c1O,train,5,0,1,160696 +pos,POS-C015871,COc1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)ccc1O,train,5,0,1,461013 +pos,POS-C015872,COc1cc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@](O)(CO)[C@H]4O)cc3o2)ccc1O,train,8,0,1,393778 +pos,POS-C015873,COc1cc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)cc3o2)ccc1O,train,6,0,1,399445 +pos,POS-C015874,COc1cc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc(OC)c1OC,train,8,0,1,406561 +pos,POS-C015877,COc1cc(-c2ccc(=O)[nH]n2)ccc1OC(F)F,train,5,0,1,21736 +pos,POS-C015878,COc1cc(-c2ccc(C(F)(F)F)cc2)nc(NC2CCCCC2)n1,train,5,0,1,216503 +pos,POS-C015879,COc1cc(-c2ccc(O)cc2)c(OC)c(O)c1C1=CC(=O)OC1CC(=O)O,train,8,0,1,278933 +pos,POS-C015881,COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN(C)C,train,8,0,1,289750 +pos,POS-C015882,COc1cc(-c2cn(C3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)c1,train,4,0,1,550174 +pos,POS-C015883,COc1cc(-c2cn(CC(=O)NC3CCCCC3)nn2)ccc1Cl,train,5,0,1,525287 +pos,POS-C015884,COc1cc(-c2coc3c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)ccc3c2=O)ccc1O,train,5,0,1,489885 +pos,POS-C015885,COc1cc(-c2coc3cc(O)c(OC)c(O)c3c2=O)cc(O)c1OC,train,5,0,1,205420 +pos,POS-C015888,COc1cc(-c2coc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c(O)c3c2=O)cc(O)c1OC,train,8,0,1,367748 +pos,POS-C015889,COc1cc(-c2coc3cc4c(c(O)c3c2=O)OCO4)cc(O)c1OC,train,8,0,1,201125 +pos,POS-C015890,COc1cc(-c2coc3cc4c(c(OC)c3c2=O)OCO4)cc(OC)c1OC,train,5,0,1,278905 +pos,POS-C015891,COc1cc(-c2nc(NC(=O)c3cc4cc(C)cc(C)c4n3CC(=O)O)sc2CCC2CCCCC2)c(OC)cc1Cl,train,4,0,1,410590 +pos,POS-C015892,COc1cc(-c2nc3cccc(C)n3c2Nc2ccc3c(c2)OCCO3)ccc1O,train,8,0,1,350006 +pos,POS-C015893,COc1cc(-c2nc3ccccc3s2)cc(Br)c1O,train,8,0,1,55110 +pos,POS-C015894,COc1cc(-c2nc3ccccc3s2)ccc1O,train,8,0,1,508948 +pos,POS-C015895,COc1cc(-c2nn(C3CCC(N4CCN(C(C)=O)CC4)CC3)c3ncnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C,train,5,0,1,413955 +pos,POS-C015897,COc1cc(-c2nnc3sc(-c4cc(CC(C)C)[nH]n4)nn23)cc(OC)c1OC,train,5,0,1,260757 +pos,POS-C015898,COc1cc(-c2nnc3sc(N)nn23)cc(OC)c1OC,train,8,0,1,25677 +pos,POS-C015899,COc1cc(-c2nnn(-c3ccccc3)c2N)cc(OC)c1OC,train,8,0,1,172548 +pos,POS-C015900,COc1cc(-c2noc(-c3ccccc3NC(=O)c3cccnc3)n2)cc(OC)c1OC,train,5,0,1,349401 +pos,POS-C015901,COc1cc(-c2noc(C(C)(C)C3CC3)n2)ccn1,train,8,0,1,68719 +pos,POS-C015902,COc1cc(-c2noc(C3NCCOc4ccccc43)n2)ccc1C,train,5,0,1,533456 +pos,POS-C015903,COc1cc(-c2oc3c(OC)c(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,train,5,0,1,403348 +pos,POS-C015904,COc1cc(-c2oc3c(OC)c(OC)cc(OC)c3c(=O)c2OC)cc(OC)c1OC,train,8,0,1,338901 +pos,POS-C015905,COc1cc(-c2oc3cc(O)c(OC)c(O)c3c(=O)c2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)ccc1O,train,8,0,1,415270 +pos,POS-C015906,COc1cc(-c2oc3cc(O)c(OC)c(O)c3c(=O)c2O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,train,5,0,1,403335 +pos,POS-C015907,COc1cc(-c2oc3cc(O)c(OC)c(O)c3c(=O)c2O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@](O)(CO)[C@H]2O)ccc1O,train,8,0,1,414124 +pos,POS-C015908,COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O)cc(OC)c1O,train,5,0,1,160808 +pos,POS-C015909,COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2OC2OC(C(=O)O)C(O)C(O)C2O)ccc1O,train,3,0,1,332175 +pos,POS-C015910,COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2OC2OC(CO)C(O)C(O)C2O)ccc1O,train,6,0,1,335056 +pos,POS-C015911,COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2OC2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)ccc1O,train,8,0,1,497508 +pos,POS-C015912,COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,train,21,0,1,334983 +pos,POS-C015913,COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)ccc1O,train,10,0,1,497453 +pos,POS-C015914,COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,train,5,0,1,497463 +pos,POS-C015915,COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)ccc1O,train,5,0,1,414114 +pos,POS-C015916,COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)ccc1O,train,8,0,1,497478 +pos,POS-C015919,COc1cc(-c2oc3cc(OC4OC(C(=O)O)C(O)C(O)C4O)cc(O)c3c(=O)c2OC)ccc1O,train,5,0,1,351695 +pos,POS-C015922,COc1cc(/C(C)=C/C(C)CC(=O)O)oc(=O)c1C,train,8,0,1,72734 +pos,POS-C015923,COc1cc(/C(C)=C/C(C)CCCC(=O)O)oc(=O)c1C,train,8,0,1,150001 +pos,POS-C015926,COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O,train,8,0,1,486651 +pos,POS-C015927,COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)cc2)ccc1O,train,8,0,1,278826 +pos,POS-C015929,COc1cc(/C=C/C(=O)N2CCC=CC2=O)cc(OC)c1OC,train,3,0,1,524282 +pos,POS-C015930,COc1cc(/C=C/C(=O)N2CCCCCCC2)cc(OC)c1OC,train,8,0,1,270952 +pos,POS-C015931,COc1cc(/C=C/C(=O)N2CCN(CC(=O)N3CCCC3)CC2)cc(OC)c1OC,train,15,0,1,546431 +pos,POS-C015932,COc1cc(/C=C/C(=O)NCC(O)c2ccc(O)cc2)ccc1O,train,9,0,1,215774 +pos,POS-C015933,COc1cc(/C=C/C(=O)NCCCCN)ccc1O,train,8,0,1,511214 +pos,POS-C015934,COc1cc(/C=C/C(=O)NCCCCNC(C)=O)ccc1O,train,8,0,1,148633 +pos,POS-C015935,COc1cc(/C=C/C(=O)NCCc2c[nH]c3ccc(O)cc23)ccc1O,train,8,0,1,282670 +pos,POS-C015936,COc1cc(/C=C/C(=O)NCCc2ccc(O)cc2)cc(OC)c1O,train,8,0,1,257819 +pos,POS-C015937,COc1cc(/C=C/C(=O)NCCc2ccc(O)cc2)ccc1O,train,8,0,1,215623 +pos,POS-C015939,COc1cc(/C=C/C(=O)NCCn2c(C)cc3ccccc32)cc(OC)c1OC,train,5,0,1,355847 +pos,POS-C015940,COc1cc(/C=C/C(=O)OC2C(CO)OC(OCCc3ccc(O)c(OC)c3)C(O)C2OC2OC(C)C(O)C(O)C2O)ccc1O,train,5,0,1,409409 +pos,POS-C015941,COc1cc(/C=C/C(=O)OC[C@H]2O[C@@H](OC3OC=C(C(=O)O)C4C(O)CC(C)(O)C34)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O,train,8,0,1,395445 +pos,POS-C015942,COc1cc(/C=C/C(=O)OC[C@H]2O[C@@H](OCCc3ccc(O)c(O)c3)[C@H](O)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H]2O)ccc1O,train,5,0,1,406760 +pos,POS-C015943,COc1cc(/C=C/C(=O)OC[C@H]2O[C@@H](O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3c3c(OC)cc4oc(-c5ccc(O)cc5)cc(=O)c4c3O)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O,train,8,0,1,417777 +pos,POS-C015944,COc1cc(/C=C/C(=O)OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3OC(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O,train,5,0,1,555311 +pos,POS-C015946,COc1cc(/C=C/C(=O)O[C@@H]2[C@H](O)C[C@@](O)(C(=O)O)C[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)cc(OC)c1O,train,5,0,1,392547 +pos,POS-C015947,COc1cc(/C=C/C(=O)O[C@@H]2[C@H](O)C[C@@](O)(C(=O)O)C[C@H]2OC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O,train,5,0,1,496903 +pos,POS-C015948,COc1cc(/C=C/C(=O)O[C@H]2C[C@@H]3C(C(=O)O)=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@H]2C)ccc1O,train,5,0,1,496257 +pos,POS-C015950,COc1cc(/C=C/C(=O)O[C@H]2[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,train,5,0,1,416163 +pos,POS-C015951,COc1cc(/C=C/C(=O)c2ccc(O)cc2O)ccc1O,train,8,0,1,122160 +pos,POS-C015952,COc1cc(/C=C/C(N)=O)ccc1O,train,5,0,1,2140 +pos,POS-C015953,COc1cc(/C=C/C(O)=C/C(=O)CCc2ccc(O)c(OC)c2)ccc1O,train,8,0,1,314831 +pos,POS-C015954,COc1cc(/C=C/C=C/C=C/C(C)=C/[C@@]2(C)O[C@@H](C)[C@@](C)(O)[C@@H]2O)oc(=O)c1C,train,5,0,1,548078 +pos,POS-C015955,COc1cc(/C=C/C=O)ccc1OC(C)Cc1cc(OC)c(OC)c(OC)c1,train,5,0,1,490730 +pos,POS-C015960,COc1cc(/C=C/c2ccc(OC)cc2OC)cc(OC)c1,train,8,0,1,219834 +pos,POS-C015963,COc1cc(/C=C2\CC[C@H]3COC[C@@H](c4cc(F)c(F)c(F)c4)N3C2=O)ccc1-n1cnc(C)c1,train,4,0,1,384017 +pos,POS-C015965,COc1cc(/C=N/NC(=O)C2CCC(C(C)(C)C)CC2)ccc1OCC(N)=O,train,8,0,1,326456 +pos,POS-C015966,COc1cc(/C=N/NC(=O)CN2CCCCC2)cc(OC)c1OC,train,5,0,1,194685 +pos,POS-C015967,COc1cc(/C=N/NC(=O)COc2cccc3ccccc23)ccc1OC(=O)c1ccc2c(c1)OCO2,train,8,0,1,397567 +pos,POS-C015968,COc1cc(/C=N/NC(=O)CSc2ccccc2C)ccc1C,train,8,0,1,217224 +pos,POS-C015970,COc1cc(/C=N/NC(=O)c2cc3cc(Br)ccc3o2)cc(Cl)c1OCC(=O)O,train,5,0,1,239086 +pos,POS-C015971,COc1cc(/C=N/NC(=O)c2sc(N)nc2C)ccc1OCc1ccc(Cl)cc1Cl,train,5,0,1,537464 +pos,POS-C015972,COc1cc(/C=N/NC(=O)c2sccc2C)cc(OC)c1OC,train,8,0,1,135214 +pos,POS-C015973,COc1cc(/C=N/Nc2ccccc2C(=O)O)ccc1OCc1ccccc1,train,5,0,1,331639 +pos,POS-C015974,COc1cc(/C=N/O)nc(-c2ccccn2)c1,train,8,0,1,22683 +pos,POS-C015975,COc1cc(/C=N/n2c(C)cc(C)c(C#N)c2=O)cc(OC)c1OC,train,5,0,1,213980 +pos,POS-C015978,COc1cc(=O)[nH]cc1C(=O)N1CCCC1C1CCCCC1,train,8,0,1,192448 +pos,POS-C015979,COc1cc(=O)[nH]cc1C(=O)N1CCCCCC1c1cccn1C,train,5,0,1,228120 +pos,POS-C015980,COc1cc(=O)[nH]cc1C(=O)N1CCOC(c2ccsc2)C1,train,5,0,1,93722 +pos,POS-C015981,COc1cc(=O)c(C(=O)NC(C)C)nn1-c1ccc(F)cc1,train,13,0,1,92900 +pos,POS-C015982,COc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)N1CCN(c2cccc(Cl)c2)CC1,train,8,0,1,544758 +pos,POS-C015984,COc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)NC1CCCCCC1,train,8,0,1,258407 +pos,POS-C015986,COc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)Nc1ccc(F)c(Cl)c1,train,5,0,1,198249 +pos,POS-C015987,COc1cc(=O)n(-c2ccccc2)cc1C(=O)N1CCC(n2nccn2)C1,train,5,0,1,250348 +pos,POS-C015990,COc1cc(=O)n(-c2ccccc2)cc1C(=O)NCc1ccco1,train,5,0,1,204455 +pos,POS-C015994,COc1cc(=O)n(-c2ccccc2C)nc1C(=O)N1c2ccc(F)cc2CCC1C,train,5,0,1,350767 +pos,POS-C015998,COc1cc(=O)n(C)cc1C(=O)N1CCC(COc2ncc(Br)cn2)CC1,train,5,0,1,219965 +pos,POS-C015999,COc1cc(=O)n(C)cc1C(=O)N1CCC(Cn2c(C)nc3ccccc3c2=O)CC1,train,8,0,1,356251 +pos,POS-C016000,COc1cc(=O)n(C)cc1C(=O)N1CCC(Oc2nccs2)C1,train,5,0,1,458410 +pos,POS-C016001,COc1cc(=O)n(C)cc1C(=O)N1CCN(C(=O)c2ccco2)CC1,train,5,0,1,176565 +pos,POS-C016002,COc1cc(=O)n2c(c1C(=O)NCCn1cccc1)CCC2,train,8,0,1,138554 +pos,POS-C016003,COc1cc(=O)n2c(c1C(=O)NCc1ccc(F)cc1)CCCC2,train,8,0,1,473648 +pos,POS-C016004,COc1cc(=O)n2c(c1C(=O)Nc1cc(F)cc(F)c1)CCCC2,train,6,0,1,163792 +pos,POS-C016005,COc1cc(=O)n2c(c1C(=O)Nc1ccc(C(C)=O)cc1)CCC2,train,5,0,1,211008 +pos,POS-C016006,COc1cc(=O)oc(/C=C/C=C/C=C/C=C/[C@@]2(C)O[C@@H](C)[C@@](C)(O)[C@@H]2O)c1C,train,5,0,1,343904 +pos,POS-C016009,COc1cc(Br)c(Cc2nccc3cc(OC)c(OC)cc23)cc1OC,train,8,0,1,281193 +pos,POS-C016010,COc1cc(Br)c2oc(C3CCNCC3)cc2c1,train,5,0,1,65119 +pos,POS-C016011,COc1cc(Br)cc(C(=O)NCCn2cnnc2C)c1,train,5,0,1,42806 +pos,POS-C016012,COc1cc(Br)cc(CNCc2nc3ccccc3[nH]2)c1OC,train,8,0,1,169814 +pos,POS-C016013,COc1cc(Br)cc2cc(C(=O)N3CCN(c4ccc(C)c(Cl)c4)CC3)c(=O)oc12,train,5,0,1,330958 +pos,POS-C016015,COc1cc(C(=O)C2(C)OC2(C)C(=O)c2ccc(O)c(OC)c2)ccc1O,train,5,0,1,482490 +pos,POS-C016018,COc1cc(C(=O)N(C)C2CCNCC2)ccc1C,train,8,0,1,110098 +pos,POS-C016019,COc1cc(C(=O)N(CCC2CCCN2C)C/C(C)=C/c2ccccc2F)cc(OC)c1OC,train,21,0,1,395564 +pos,POS-C016021,COc1cc(C(=O)N(Cc2ccco2)Cc2cc3ccc(C)cc3[nH]c2=O)cc(OC)c1OC,train,8,0,1,385224 +pos,POS-C016022,COc1cc(C(=O)N/N=C(\C)c2cccnc2)cc(OC)c1OC,train,5,0,1,176466 +pos,POS-C016023,COc1cc(C(=O)N/N=C/C2CC=CCC2)cc(OC)c1OC,train,8,0,1,187190 +pos,POS-C016024,COc1cc(C(=O)N/N=C/c2ccc(C)o2)ccc1OC(C)C,train,8,0,1,524826 +pos,POS-C016026,COc1cc(C(=O)N/N=C2\CC3CCC2C3)cc(OC)c1OC,train,5,0,1,187177 +pos,POS-C016027,COc1cc(C(=O)N2CC3CN(c4ncnc5c4ncn5C)CC3C2)cc(OC)c1OC,train,8,0,1,341428 +pos,POS-C016028,COc1cc(C(=O)N2CCC(C(=O)O)C2)ccc1F,train,5,0,1,41911 +pos,POS-C016030,COc1cc(C(=O)N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C,train,4,0,1,409187 +pos,POS-C016031,COc1cc(C(=O)N2CCC(c3nc4cccnc4n3C)C2)ccc1C,train,7,0,1,287672 +pos,POS-C016032,COc1cc(C(=O)N2CCC(n3cnc4ncccc4c3=O)CC2)cc(OC)c1OC,train,8,0,1,338387 +pos,POS-C016033,COc1cc(C(=O)N2CCC3(CC2)CC(=O)c2c(cnn2C(C)C)C3)cc(-c2ccc(C(=O)O)cc2)n1,train,6,0,1,398828 +pos,POS-C016037,COc1cc(C(=O)N2CCCC(C)(C(=O)NCc3ccc(F)cc3)C2)cc(OC)c1OC,train,5,0,1,369304 +pos,POS-C016038,COc1cc(C(=O)N2CCCC2Cc2ccc(F)cc2)ncn1,train,8,0,1,170930 +pos,POS-C016039,COc1cc(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)nc2c(F)cc(F)cc12,train,5,0,1,483576 +pos,POS-C016040,COc1cc(C(=O)N2CCN(C(=O)c3nc4nc(C)cc(C)n4n3)CC2)ccc1C,train,8,0,1,318906 +pos,POS-C016042,COc1cc(C(=O)N2CCS(=O)(=O)CC2)c2ccccc2n1,train,7,0,1,93737 +pos,POS-C016043,COc1cc(C(=O)N2CC[C@@H](O)[C@@H](N)C2)cc2nc(-c3cc4ccccc4n3CC3CC3)n(C)c12,train,6,0,1,394338 +pos,POS-C016044,COc1cc(C(=O)N2C[C@H](N)CC[C@@H]2C)cc2nc(-c3cc4cccnc4n3CC3CC3)n(C)c12,train,5,0,1,394675 +pos,POS-C016045,COc1cc(C(=O)N2c3ccccc3CCC2C)cc(OC)c1OC,train,8,0,1,291400 +pos,POS-C016046,COc1cc(C(=O)NC(=S)N2CCCCC2)cc(OC)c1OC,train,8,0,1,464097 +pos,POS-C016047,COc1cc(C(=O)NC(=S)Nc2cccc(Cl)c2N2CCCC2)cc(OC)c1OC,train,8,0,1,316877 +pos,POS-C016049,COc1cc(C(=O)NC(CCO)C2CCOCC2)on1,train,5,0,1,51230 +pos,POS-C016050,COc1cc(C(=O)NC(Cc2ccccc2)C(=O)O)cc(OC)c1OC,train,5,0,1,257832 +pos,POS-C016051,COc1cc(C(=O)NC(c2ccccc2)c2c(O)ccc3ccccc23)cc(OC)c1OC,train,5,0,1,391533 +pos,POS-C016053,COc1cc(C(=O)NC2CCCC2)cc(OC)c1Br,train,5,0,1,510499 +pos,POS-C016054,COc1cc(C(=O)NC2CCCNC2)cc(OC)c1OC,train,16,0,1,110539 +pos,POS-C016055,COc1cc(C(=O)NC2CCN(C)CC2)c(F)cc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2C,train,13,0,1,552502 +pos,POS-C016056,COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2C,train,5,0,1,395559 +pos,POS-C016058,COc1cc(C(=O)NC2CCOC(C)(C)C2)cc2c1OCCO2,train,8,0,1,470754 +pos,POS-C016059,COc1cc(C(=O)NC2CCS(=O)(=O)C2)cc(OC)c1OC,train,5,0,1,74980 +pos,POS-C016060,COc1cc(C(=O)NC2CN(c3cnccn3)C2)cc(OC)c1OC,train,8,0,1,181292 +pos,POS-C016064,COc1cc(C(=O)NCC(c2cccs2)N2CCc3ccccc32)cc(OC)c1OC,train,8,0,1,367252 +pos,POS-C016065,COc1cc(C(=O)NCC2(c3cccs3)CC2)cc(OC)c1OC,train,8,0,1,223077 +pos,POS-C016066,COc1cc(C(=O)NCCC(=O)NC(Cc2ccccc2)C(=O)O)cc(OC)c1OC,train,8,0,1,490687 +pos,POS-C016067,COc1cc(C(=O)NCCC2=CCCCC2)cc(OC)c1OC,train,8,0,1,234305 +pos,POS-C016068,COc1cc(C(=O)NCCCn2ccnc2)cc(OC)c1OC,train,8,0,1,463773 +pos,POS-C016069,COc1cc(C(=O)NCCN2CCCC2)cc(OC)c1OC,train,8,0,1,152594 +pos,POS-C016070,COc1cc(C(=O)NCCO)ccc1O,train,5,0,1,4017 +pos,POS-C016071,COc1cc(C(=O)NCCc2csc(-c3ccc(Cl)cc3)n2)cc(OC)c1OC,train,5,0,1,310206 +pos,POS-C016072,COc1cc(C(=O)NCCc2nc(-c3cccc(Cl)c3)no2)ccc1Cl,train,5,0,1,201196 +pos,POS-C016073,COc1cc(C(=O)NCCn2nc(-c3ccc(Cl)cc3)ccc2=O)cc(OC)c1OC,train,8,0,1,489699 +pos,POS-C016074,COc1cc(C(=O)NCCn2ncc3c(N4CC(C)OC(C)C4)ncnc32)cc(OC)c1OC,train,8,0,1,359370 +pos,POS-C016075,COc1cc(C(=O)NCc2ccc(OCCN(C)C)cc2)cc(OC)c1OC,train,13,0,1,324080 +pos,POS-C016076,COc1cc(C(=O)NCc2ccccn2)cc(OC)c1OC,train,8,0,1,517864 +pos,POS-C016077,COc1cc(C(=O)NCc2nc(=O)c(C)c(C)[nH]2)cc(OC)c1OC,train,8,0,1,525623 +pos,POS-C016078,COc1cc(C(=O)NCc2nc(C)c(C(=O)O)s2)ccc1C,train,8,0,1,93744 +pos,POS-C016079,COc1cc(C(=O)NCc2nnnn2C2CCCCC2)cc(OC)c1OC,train,8,0,1,531591 +pos,POS-C016082,COc1cc(C(=O)Nc2cc(C)c(O)cc2C(C)C)cc(OC)c1OC,train,8,0,1,540098 +pos,POS-C016083,COc1cc(C(=O)Nc2cc(C)nn2C)cc(OC)c1OC,train,8,0,1,103334 +pos,POS-C016086,COc1cc(C(=O)Nc2ccc(-c3nn4c(C)nnc4s3)cc2C)cc(OC)c1OC,train,5,0,1,311770 +pos,POS-C016088,COc1cc(C(=O)Nc2ccc(Cl)c(-c3nc4ncccc4o3)c2)cc(OC)c1OC,train,8,0,1,328979 +pos,POS-C016089,COc1cc(C(=O)Nc2ccc3c(c2)N(C(=O)C2CC2)CCC3)cc(OC)c1OC,train,8,0,1,355941 +pos,POS-C016091,COc1cc(C(=O)Nc2ccc3oc(-c4ccccc4F)cc(=O)c3c2)cc(OC)c1OC,train,8,0,1,373631 +pos,POS-C016093,COc1cc(C(=O)Nc2cccc(OCC(=O)N(C)C)c2)cc(OC)c1C,train,8,0,1,292690 +pos,POS-C016094,COc1cc(C(=O)Nc2ccccc2-c2cn3c(CN4CCNCC4)csc3n2)cc(OC)c1OC,train,8,0,1,386940 +pos,POS-C016095,COc1cc(C(=O)Nc2cnn(-c3ccccc3Cl)c2)on1,train,5,0,1,56325 +pos,POS-C016097,COc1cc(C(=O)Nc2nc(C)cs2)cc(OC)c1OC,train,5,0,1,66784 +pos,POS-C016098,COc1cc(C(=O)Nc2nc3c(s2)CCCC3)cc(OC)c1OC,train,8,0,1,180457 +pos,POS-C016099,COc1cc(C(=O)Nc2nc3ccccc3n2C)cc(OC)c1OC,train,8,0,1,213998 +pos,POS-C016100,COc1cc(C(=O)Nc2nnc(Cc3ccccc3)s2)cc(OC)c1OC,train,8,0,1,249730 +pos,POS-C016101,COc1cc(C(=O)Nc2onc3c2CCC3)cc(OC)c1OC,train,5,0,1,517971 +pos,POS-C016102,COc1cc(C(=O)Nc2sc3c(c2C(N)=O)CCCCC3)cc(OC)c1OC,train,5,0,1,292783 +pos,POS-C016103,COc1cc(C(=O)O)c2ccccc2n1,train,8,0,1,21206 +pos,POS-C016104,COc1cc(C(=O)O)cc(NS(=O)(=O)c2cnn(C(C)C)c2)c1OC,train,5,0,1,103502 +pos,POS-C016105,COc1cc(C(=O)O)ccc1CCNC(=O)C1(C)CCCO1,train,5,0,1,147558 +pos,POS-C016106,COc1cc(C(=O)O)ccc1CCNC(=O)C1CCN(C(=O)N(C)C)CC1,train,8,0,1,536498 +pos,POS-C016107,COc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@](C#N)(c2ccc(Cl)cc2F)[C@H]1c1cccc(Cl)c1F,train,4,0,1,408450 +pos,POS-C016108,COc1cc(C(=O)O)ccc1OC(C)Cc1cc(OC)c(OC)c(OC)c1,train,1,0,1,294146 +pos,POS-C016111,COc1cc(C(=O)O)nc(C(=O)NCC2(c3ccccc3)CC2)c1,train,8,0,1,210741 +pos,POS-C016112,COc1cc(C(=O)O)nn1C,train,5,0,1,430748 +pos,POS-C016113,COc1cc(C(=O)OC(c2ccccc2)c2nccc3ccccc23)cc(OC)c1OC,train,3,0,1,383963 +pos,POS-C016115,COc1cc(C(=O)OC2CCN(C)CC2)cc(OC)c1OC,train,8,0,1,152116 +pos,POS-C016116,COc1cc(C(=O)OCC(=O)N2CCN(c3ccccc3F)CC2)cc(OC)c1OC,train,5,0,1,339155 +pos,POS-C016118,COc1cc(C(=O)OCCCCN=C(N)N)cc(OC)c1O,train,16,0,1,77069 +pos,POS-C016120,COc1cc(C(=O)OCCCN2CCCN(CCCOC(=O)c3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1OC,train,7,0,1,409811 +pos,POS-C016121,COc1cc(C(=O)OC[C@H]2O[C@@H](Oc3ccccc3/C=C/C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1OC,train,5,0,1,379264 +pos,POS-C016123,COc1cc(C(=O)OCc2cccc(COC(=O)c3cc(OC)c(OC)c(OC)c3)n2)cc(OC)c1OC,train,8,0,1,392917 +pos,POS-C016124,COc1cc(C(=O)O[C@@H]2Cc3c(O)cc(O)cc3O[C@@H]2c2cc(O)c(O)c(O)c2)cc(O)c1O,train,5,0,1,349512 +pos,POS-C016125,COc1cc(C(=O)Oc2ccc3c(OC)c4ccoc4nc3c2OC)cc(OC)c1OC,train,5,0,1,350407 +pos,POS-C016130,COc1cc(C(C)=O)c(OC)c2c1OC(C)(C)C=C2,train,8,0,1,101654 +pos,POS-C016132,COc1cc(C(C)=O)ccc1OCC(=O)Nc1cc(N2CCC(C)CC2)ncn1,train,5,0,1,322201 +pos,POS-C016133,COc1cc(C(C)=O)ccc1OCC(O)CN1CCCCCC1,train,8,0,1,236545 +pos,POS-C016134,COc1cc(C(C)=O)ccc1OCC(O)Cn1nc(C)nc1C,train,16,0,2,463717 +pos,POS-C016135,COc1cc(C(C)=O)ccc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1,train,16,0,1,367945 +pos,POS-C016136,COc1cc(C(C)=O)ccc1Oc1ncnc2c1cnn2-c1cc(Cl)ccc1C,train,5,0,1,304006 +pos,POS-C016137,COc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1I,train,8,0,1,68603 +pos,POS-C016138,COc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1S(N)(=O)=O,train,16,0,1,74315 +pos,POS-C016141,COc1cc(C(C)NCC2(O)CCN(C)C2)ccc1S(C)(=O)=O,train,8,0,1,154182 +pos,POS-C016142,COc1cc(C(C)O)ccc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1,train,8,0,1,369286 +pos,POS-C016143,COc1cc(C(CC(C)C)NC(=O)C(O)CC(N)C(=O)O)oc(=O)c1,train,8,0,1,152688 +pos,POS-C016144,COc1cc(C(F)(F)F)ccc1-c1ncnc2cc(S(=O)(=O)Nc3nccs3)ccc12,train,3,0,1,238926 +pos,POS-C016145,COc1cc(C(N)=O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F,train,15,0,1,408670 +pos,POS-C016146,COc1cc(C(N)=O)nc(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)c1,train,8,0,1,482135 +pos,POS-C016149,COc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n([C@H](C)C2CCOCC2)c2ccccc12,train,8,0,1,380714 +pos,POS-C016150,COc1cc(C)c(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)c(C)c1C,train,5,0,1,322491 +pos,POS-C016152,COc1cc(C)c(C(=O)N2CCCC2c2nncn2C)cc1C(=O)O,train,5,0,1,181222 +pos,POS-C016154,COc1cc(C)c(C(=O)NCC2CCCO2)cc1C(=O)O,train,5,0,1,104968 +pos,POS-C016155,COc1cc(C)c(C(=O)OC2C(C)OC(OC3CCC(C)C4C3C=C(C)C3C(C)=CCCC(C)=CC5(C)C=C(C(=O)O)C(C)CC56OC(=O)/C(=C(\O)C34C)C6=O)C(O)C2O)c(OC)c1,train,8,0,1,424941 +pos,POS-C016156,COc1cc(C)c(C(=O)O[C@H]2[C@@H](OC(C)=O)[C@H](n3ccc(=O)[nH]c3=O)O[C@@H]2CO)c(OC)c1,train,5,0,1,317376 +pos,POS-C016158,COc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)Oc3cc(C)c(C(=O)NC(C)C(=O)O)c(O)c3)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)c(OC)c1,train,8,0,1,415074 +pos,POS-C016160,COc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)Oc3cc(C)c(C(=O)NC(C)C(=O)O)c(O)c3)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(C)=O)c2)c(OC)c1,train,8,0,1,417194 +pos,POS-C016161,COc1cc(C)c(C(C)NC(=O)CN2CCOC3(CCC3)C2)cc1OC,train,8,0,1,485079 +pos,POS-C016162,COc1cc(C)c(C(C)NC(=O)N2CCC2)cc1OC,train,5,0,1,110238 +pos,POS-C016163,COc1cc(C)c(C(C)NC(=O)c2ccc3[nH]c(=O)n(C)c3c2)cc1OC,train,5,0,1,289897 +pos,POS-C016164,COc1cc(C)c(C)cc1S(=O)(=O)NCC(C)(C)c1ccsc1,train,5,0,1,191881 +pos,POS-C016165,COc1cc(C)c(C)cc1S(=O)(=O)NCC(c1cccs1)N1CCOCC1,train,8,0,1,268576 +pos,POS-C016166,COc1cc(C)c(C)cc1S(=O)(=O)NCCc1ccc(-c2ccnn2C)cc1,train,8,0,1,320040 +pos,POS-C016167,COc1cc(C)c(C)cc1S(=O)(=O)Nc1ccc(N2CCCC2=O)cc1,train,5,0,1,479935 +pos,POS-C016168,COc1cc(C)c(C)cc1S(=O)(=O)Nc1ccc2c(c1)C(=O)N(C)CCO2,train,8,0,1,259384 +pos,POS-C016169,COc1cc(C)c(NC(=O)[C@H]2CCCC(=O)N2)c(C)c1C,train,8,0,1,148275 +pos,POS-C016170,COc1cc(C)c(S(=O)(=O)N2CCC(c3nnc4ccc(C5CC5)nn34)CC2)cc1C,train,8,0,1,342482 +pos,POS-C016171,COc1cc(C)c(S(=O)(=O)N2CCN(C3CC3)C(=O)C2)cc1C(C)C,train,8,0,1,234981 +pos,POS-C016172,COc1cc(C)c(S(=O)(=O)Nc2cn[nH]c2C)cc1C,train,5,0,1,47092 +pos,POS-C016173,COc1cc(C)c(Sc2cnc(N)s2)cc1C(=O)N1CCN(C(C)=O)CC1,train,13,0,2,225984 +pos,POS-C016174,COc1cc(C)c(Sc2cnc(NC(=O)c3ccc(CNC(C)C(C)(C)C)cc3)s2)cc1C(=O)N1CCN(C(C)=O)CC1,train,8,0,1,411175 +pos,POS-C016175,COc1cc(C)c2c(=O)c(-c3ccccc3)coc2c1,train,5,0,1,160472 +pos,POS-C016180,COc1cc(C)c2c(OC)c(C)c(=O)oc2c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,train,5,0,1,266167 +pos,POS-C016182,COc1cc(C)c2c(c1)CCC/C2=N\NC(=O)CSc1ccccc1C,train,5,0,1,317646 +pos,POS-C016183,COc1cc(C)c2c(n1)oc1c(=O)n(CCCCc3ccccc3)cnc12,train,5,0,1,311222 +pos,POS-C016185,COc1cc(C)cc(CNC(=O)NC2CC(=O)N(C3CC3)C2)c1,train,5,0,1,190107 +pos,POS-C016186,COc1cc(C)cc(CNC(=O)[C@@H]2Cc3ccccc3N2C(C)=O)c1,train,5,0,1,483139 +pos,POS-C016188,COc1cc(C)cc2oc(=O)c(CC(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)c(C)c12,train,5,0,1,375810 +pos,POS-C016190,COc1cc(C)ccc1C(=O)N1CCC2(NC(=O)CCNC(N)=O)CCCC12,train,8,0,1,299434 +pos,POS-C016194,COc1cc(C)cnc1C(=O)O,train,8,0,1,439079 +pos,POS-C016195,COc1cc(C)n(CCNC(=O)CCc2ccc(F)c(C)c2)c(=O)c1,train,13,0,2,480164 +pos,POS-C016196,COc1cc(C)n(CCNC(=O)Cc2ccc3c(c2)OCO3)c(=O)c1,train,8,0,1,218042 +pos,POS-C016198,COc1cc(C)nc(N2CC(OC)(c3ccnn3C)C2)n1,train,8,0,1,510798 +pos,POS-C016199,COc1cc(C)nc(N2CCCC(C(=O)O)C2)n1,train,8,0,1,30317 +pos,POS-C016200,COc1cc(C)nc(N2CCN(C(=O)CC(C)(C)c3ccccc3)CC2)n1,train,8,0,1,324164 +pos,POS-C016202,COc1cc(C)nc(NC(=O)Cc2ccc(C)cc2)n1,train,8,0,1,96113 +pos,POS-C016204,COc1cc(C/C(=C/NC(C)=O)N(CC(=O)Cc2ccccc2)C(C)=O)cc2c1OCO2,train,8,0,1,493942 +pos,POS-C016205,COc1cc(C2(C(=O)Nc3cn[nH]c3)CCCC2)ccc1C,train,8,0,1,183003 +pos,POS-C016206,COc1cc(C2=CC(=O)OC2CC(=O)O)c(OC)c(O)c1-c1ccc(O)cc1,train,5,0,1,278941 +pos,POS-C016208,COc1cc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2c2cc(C)on2)ccc1OCCC(C)C,train,8,0,1,494975 +pos,POS-C016209,COc1cc(C2C=C(c3ccc(Cl)cc3Cl)Nc3ncnn32)cc(OC)c1OC,train,5,0,1,277132 +pos,POS-C016212,COc1cc(C2CC(c3ccccc3)=NN2C(N)=S)cc(OC)c1OC,train,5,0,1,256489 +pos,POS-C016214,COc1cc(C2NCCC3(OCCO3)C2(C)C)cc(OC)c1OC,train,16,0,1,236558 +pos,POS-C016215,COc1cc(C2NN=C3SC=C(c4ccccc4)N3N2)ccc1O,train,5,0,1,522730 +pos,POS-C016216,COc1cc(C2OC(c3cc(OC)c(O)c(OC)c3)C(C)C2C)cc(OC)c1O,train,2,0,1,343959 +pos,POS-C016217,COc1cc(C2OC(c3cc(OC)c(OC)c(OC)c3)C(C)C2C)cc(OC)c1OC,train,8,0,1,371652 +pos,POS-C016218,COc1cc(C2Oc3c(OC)cc(/C=C/C(=O)NC(CCC(=O)O)C(=O)O)cc3C2CO)ccc1O,train,8,0,1,378518 +pos,POS-C016220,COc1cc(C2Oc3cc(C4Oc5cc(O)cc(O)c5C(=O)C4O)ccc3OC2CO)ccc1O,train,5,0,1,494745 +pos,POS-C016221,COc1cc(C2Oc3cc4oc(=O)ccc4cc3OC2CO)cc(OC)c1O,train,5,0,1,278951 +pos,POS-C016222,COc1cc(C2Oc3ccc(-c4cc(=O)c5c(O)cc(O)cc5o4)cc3OC2CO)ccc1O,train,5,0,1,373859 +pos,POS-C016223,COc1cc(C2SCC(=O)N2Cc2ccco2)cc(OC)c1OC,train,5,0,1,178184 +pos,POS-C016224,COc1cc(C2c3cc(O)c(OC)cc3CC(CO)C2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,train,5,0,1,388866 +pos,POS-C016226,COc1cc(C2c3cc4c(c(O)c3CC3COC(=O)C32)OCO4)cc(OC)c1OC,train,8,0,1,335149 +pos,POS-C016227,COc1cc(C=NNC(=O)c2ccncc2)ccc1OC(C)=O,train,8,0,1,124423 +pos,POS-C016228,COc1cc(C=O)ccc1OC(C)Cc1cc(OC)c(OC)c(OC)c1,train,5,0,1,294045 +pos,POS-C016229,COc1cc(CC(=O)N2CCC(c3ccccc3)C2)ccc1O,train,8,0,1,534576 +pos,POS-C016230,COc1cc(CC(=O)N2CCCC2c2nc(-c3ccc(C)cc3)no2)cc(OC)c1,train,8,0,1,354980 +pos,POS-C016231,COc1cc(CC(=O)N2CCOCC2c2c(C)n[nH]c2C)ccc1C,train,8,0,1,267111 +pos,POS-C016232,COc1cc(CC(=O)N2CCc3cc(-c4csc(C)n4)ccc32)cc(OC)c1,train,8,0,1,334111 +pos,POS-C016237,COc1cc(CCC(=O)N[C@@H](Cc2ccccc2)C(=O)O)on1,train,5,0,1,517932 +pos,POS-C016239,COc1cc(CCN(C)C)c2ccc3ccccc3c2c1OC,train,8,0,1,291013 +pos,POS-C016240,COc1cc(CCN)c(Cc2cc(OC)c(OC)cc2CCN)cc1OC,train,8,0,1,325771 +pos,POS-C016241,COc1cc(CCN)ccc1O,train,5,0,1,441960 +pos,POS-C016242,COc1cc(CCNC(=O)[C@]23CCC[C@H]2NCC3)ccn1,train,8,0,1,150383 +pos,POS-C016243,COc1cc(CCO)ccc1NC(=O)C1CC1(C)C,train,8,0,1,109350 +pos,POS-C016244,COc1cc(CCO[C@@H]2O[C@H](CO[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](OC(=O)/C=C/c3ccc(O)c(O)c3)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2O)ccc1O,train,8,0,1,416173 +pos,POS-C016245,COc1cc(CCc2cc(NC(=O)c3ccc(N4C[C@@H](C)N[C@@H](C)C4)cc3)n[nH]2)cc(OC)c1,train,5,0,1,388598 +pos,POS-C016246,COc1cc(CCc2cc(OC)c(O)c(OC)c2)ccc1O,train,5,0,1,469684 +pos,POS-C016247,COc1cc(CCc2ccc(OCC=C(C)C)cc2)cc(OC)c1OC,train,8,0,1,490870 +pos,POS-C016248,COc1cc(CCc2ccc3c(c2)OCO3)oc(=O)c1,train,8,0,1,88824 +pos,POS-C016251,COc1cc(CN(C)c2nccc(CO)n2)sn1,train,8,0,1,15999 +pos,POS-C016252,COc1cc(CN(CCc2ccccn2)C(=O)CCCCc2ccccc2)ccc1OCc1ccccc1,train,5,0,1,412590 +pos,POS-C016253,COc1cc(CN2C3CCC2CC(n2cccn2)C3)cc(OC)c1,train,8,0,1,266956 +pos,POS-C016257,COc1cc(CN2CCN(C(=O)C3CC3)CC2)cc(OC)c1,train,8,0,1,192640 +pos,POS-C016258,COc1cc(CN2CCN(C3CCCC3)CC2)cc(OC)c1,train,8,0,1,236708 +pos,POS-C016259,COc1cc(CN2CCN(c3cnsn3)CC2)cc(OC)c1,train,8,0,1,106463 +pos,POS-C016260,COc1cc(CN2CCN(c3nc4ccccc4o3)CC2)cc(OC)c1,train,8,0,1,289779 +pos,POS-C016262,COc1cc(CN2CCOC(C(=O)NC3CC3)C2)cc(OC)c1,train,8,0,1,192985 +pos,POS-C016263,COc1cc(CNC(=O)C2(C)CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1,train,5,0,1,496434 +pos,POS-C016264,COc1cc(CNC(=O)C2CCN(c3nc(C4CCC4)nc4csc(C)c34)CC2)cc(OC)c1,train,6,0,1,388193 +pos,POS-C016265,COc1cc(CNC(=O)CC2CCN(c3ccnc(OC)n3)CC2)cc(OC)c1,train,6,0,1,324371 +pos,POS-C016266,COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1O,train,29,0,1,236444 +pos,POS-C016267,COc1cc(CNC(=O)CCCC/C=C\C(C)C)ccc1O,train,16,0,1,236449 +pos,POS-C016268,COc1cc(CNC(=O)CCCCCC(C)C)ccc1O,train,5,0,1,196897 +pos,POS-C016269,COc1cc(CNC(=O)CCCCCCC(C)C)ccc1O,train,13,0,1,237574 +pos,POS-C016270,COc1cc(CNC(=O)CCCCCCCC(C)C)ccc1O,train,8,0,1,272834 +pos,POS-C016271,COc1cc(CNC(=O)N2CCCC2Cc2ccccc2)ccc1OCC(N)=O,train,8,0,1,342203 +pos,POS-C016272,COc1cc(CNC(=O)N2CCOCC2)c2ccccc2n1,train,8,0,1,138457 +pos,POS-C016273,COc1cc(CNC(=O)NC2CCCC23CCOCC3)ccc1C,train,8,0,1,271231 +pos,POS-C016274,COc1cc(CNC(=O)NC2c3ccccc3CC2O)ccn1,train,8,0,1,175481 +pos,POS-C016275,COc1cc(CNC(=O)c2cc(C(F)(F)F)nc(C)n2)ccn1,train,15,0,2,509344 +pos,POS-C016276,COc1cc(CNC(=O)c2cc(F)ccc2F)ccc1C(=O)O,train,5,0,1,118952 +pos,POS-C016277,COc1cc(CNC(=O)c2cnc(-c3ccccc3)nc2-c2ccncc2)cc(OC)c1,train,5,0,1,374504 +pos,POS-C016278,COc1cc(CNC(=O)c2n[nH]c3c2C[C@H](C)O[C@@H]3C)cc(Cl)c1OC,train,8,0,1,223415 +pos,POS-C016280,COc1cc(CNC(=O)c2nn(C)c(=O)c3ccccc23)cc(OC)c1OC,train,5,0,1,285091 +pos,POS-C016281,COc1cc(CNC(C)(C)C)ccc1OCc1ccccc1F,train,5,0,1,263869 +pos,POS-C016283,COc1cc(CNC(C)(C)CO)ccc1OCc1nc(C)no1,train,13,0,2,151001 +pos,POS-C016284,COc1cc(CNC2CC2)cc(Br)c1OCC(N)=O,train,5,0,1,452041 +pos,POS-C016285,COc1cc(CNC2CC2)ccc1OCc1ccc(F)cc1,train,5,0,1,530176 +pos,POS-C016287,COc1cc(CNC2CCCCC2)cc(Br)c1OCC#N,train,8,0,1,144674 +pos,POS-C016290,COc1cc(CNCC(O)c2ccccc2)ccc1OCc1c(F)cccc1Cl,train,8,0,1,546977 +pos,POS-C016291,COc1cc(CNCCN(C)C)ccc1OCCc1ccccc1,train,8,0,1,540592 +pos,POS-C016293,COc1cc(CNCc2ccccn2)cc(Br)c1OCc1cccnc1,train,5,0,1,281107 +pos,POS-C016294,COc1cc(CNCc2ccco2)cc(Br)c1OC,train,5,0,1,454294 +pos,POS-C016296,COc1cc(CNc2ccc(Cl)c(-c3nc4ncccc4o3)c2)ccc1OCC(N)=O,train,8,0,1,329994 +pos,POS-C016297,COc1cc(CNc2cccc(-c3nc4ncccc4o3)c2)cc(Cl)c1OCC(N)=O,train,8,0,1,329986 +pos,POS-C016298,COc1cc(CNc2ncn[nH]2)cc(Cl)c1OCC(N)=O,train,8,0,1,26311 +pos,POS-C016300,COc1cc(CNc2nn[nH]n2)ccc1OCc1cccs1,train,5,0,1,64537 +pos,POS-C016301,COc1cc(CNc2nnn(C)n2)ccc1OCc1ccccc1,train,5,0,1,177472 +pos,POS-C016302,COc1cc(CNn2cnnc2)ccc1OCCc1ccccc1,train,13,0,2,218578 +pos,POS-C016303,COc1cc(CO)cc2c1C(=O)c1c(O)cc(O)cc1C2=O,train,5,0,1,461071 +pos,POS-C016304,COc1cc(CO)ccc1OCC(=O)N1CCc2ccccc21,train,8,0,1,215704 +pos,POS-C016306,COc1cc(CSc2nc(=O)n3ccccc3n2)cc(OC)c1,train,8,0,1,516491 +pos,POS-C016307,COc1cc(CSc2ncc(CO)n2Cc2ccc(F)cc2)cc(OC)c1,train,8,0,1,284458 +pos,POS-C016308,COc1cc(C[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Cc2ccc(O)c(OC)c2)ccc1O,train,5,0,1,554442 +pos,POS-C016309,COc1cc(C[C@H]2C(=O)OC[C@@H]2Cc2ccc(OC)c(OC)c2)ccc1O,train,5,0,1,319134 +pos,POS-C016313,COc1cc(Cl)c(/C=N/NC(=O)CN2CCOCC2)cc1OC,train,16,0,2,105260 +pos,POS-C016314,COc1cc(Cl)c(/C=N/NC(=O)c2ccncc2)cc1OC,train,8,0,1,86907 +pos,POS-C016316,COc1cc(Cl)c(C)cc1NC(=O)Cn1c(=O)n(CCc2ccccc2)c(=O)c2nccnc21,train,5,0,1,493573 +pos,POS-C016317,COc1cc(Cl)c(Cl)cc1C(=O)N1C2COCC1C2,train,8,0,1,39330 +pos,POS-C016318,COc1cc(Cl)c(S(=O)(=O)N2CC3(CCOCC3)C2C2CC2)cc1OC,train,5,0,1,230239 +pos,POS-C016319,COc1cc(Cl)c(S(=O)(=O)n2ccc(C)n2)cc1Cl,train,5,0,1,10160 +pos,POS-C016320,COc1cc(Cl)cc(C(=O)NCCc2cnn(-c3ccccc3)n2)c1,train,8,0,1,205869 +pos,POS-C016321,COc1cc(Cl)cc(C(=O)NCCc2nc(-c3ccccc3)n[nH]2)c1,train,8,0,1,205853 +pos,POS-C016323,COc1cc(Cl)cc(C(=O)NCCc2nnc(-c3ccccc3)o2)c1,train,5,0,1,203306 +pos,POS-C016326,COc1cc(Cl)ccc1C(=O)N1CCc2nc[nH]c2C1,train,5,0,1,509552 +pos,POS-C016328,COc1cc(Cl)ccc1C(=O)NC1CCNCC1,train,5,0,1,508017 +pos,POS-C016329,COc1cc(Cl)ccc1C(=O)NCCn1cnc2ccsc2c1=O,train,5,0,1,515888 +pos,POS-C016332,COc1cc(Cl)nnc1Cl,train,8,0,1,427228 +pos,POS-C016334,COc1cc(Cl)nnc1OC,train,16,0,1,430071 +pos,POS-C016340,COc1cc(F)cc(CNC(=O)N2CCC3(C2)C(=O)Nc2ccccc23)c1,train,5,0,1,281913 +pos,POS-C016341,COc1cc(F)cc(CNC(=O)N2CCN(C3CC3)C(=O)C2)c1,train,5,0,1,518972 +pos,POS-C016342,COc1cc(F)cc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3ccc(-c4nc(NC5CCOCC5)ncc4Cl)cc3C2=O)c1,train,5,0,1,402600 +pos,POS-C016343,COc1cc(F)ccc1-c1cc(Nc2cc(CS(C)(=N)=O)ccn2)ncc1F,train,16,0,1,245137 +pos,POS-C016345,COc1cc(F)ccc1-c1ncnc(Nc2cccc(CS(C)(=N)=O)c2)n1,train,8,0,1,472704 +pos,POS-C016348,COc1cc(F)ccc1N1CCN(C(=O)c2ccc3[nH]c(=O)n(C)c3c2)CC1,train,8,0,1,284629 +pos,POS-C016349,COc1cc(N(C)CCN(C)C)c(N)cc1Nc1nccc(-c2cn(C)c3ccccc23)n1,train,3,0,1,380943 +pos,POS-C016351,COc1cc(N)c(-c2ccc3cc(OC)c(OC)cc3n2)cc1OC,train,8,0,1,253219 +pos,POS-C016353,COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CCN(CCCOc2ccc(F)cc2)C[C@@H]1OC,train,16,0,1,358488 +pos,POS-C016354,COc1cc(N)c2nc(OCc3cccc(Cl)c3)ccc2c1,train,16,0,2,161083 +pos,POS-C016355,COc1cc(N)cc(OCCCC(=O)OC(C)(C)C)c1,train,5,0,1,113287 +pos,POS-C016356,COc1cc(N)ccc1OCCCOc1ccc(N)cc1OC,train,5,0,1,187271 +pos,POS-C016358,COc1cc(N2CC(Cn3cc(Br)cn3)C2)ncn1,train,8,0,1,26138 +pos,POS-C016359,COc1cc(N2CCC(N(C)C)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1,train,8,0,1,388675 +pos,POS-C016360,COc1cc(N2CCC(N)CC2)ccc1Nc1ncc(Cl)c(-c2c[nH]c3ccccc23)n1,train,5,0,1,366263 +pos,POS-C016363,COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1,train,5,0,1,404077 +pos,POS-C016364,COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1,train,4,0,1,406862 +pos,POS-C016365,COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncnc(Nc2ccccc2S(=O)(=O)C(C)C)n1,train,4,0,1,404146 +pos,POS-C016366,COc1cc(N2CCC(NS(=O)(=O)C3CC3)CC2)ncn1,train,8,0,1,51697 +pos,POS-C016368,COc1cc(N2CCC(O)CC2)ccc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)c2[nH]cnc2n1,train,6,0,1,387987 +pos,POS-C016371,COc1cc(N2CCCC(COc3cccc(OC)n3)C2)ncn1,train,8,0,1,188632 +pos,POS-C016372,COc1cc(N2CCN(C(=O)Nc3cccc(C(F)(F)F)c3)CC2)nc(OC)n1,train,8,0,1,216619 +pos,POS-C016373,COc1cc(N2CCN(C(=O)OC(C)(C)C)CC2=O)ccn1,train,8,0,1,459980 +pos,POS-C016374,COc1cc(N2CCN(C(=O)c3cc(O)ccc3Cl)CC2)ncn1,train,8,0,1,517119 +pos,POS-C016375,COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C,train,5,0,1,379714 +pos,POS-C016376,COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2CC(F)(F)F,train,4,0,1,551067 +pos,POS-C016378,COc1cc(N2CCN(C)CC2)ccc1Nc1nccc(-c2cn(C)c3cnccc23)n1,train,4,0,1,549228 +pos,POS-C016379,COc1cc(N2CCN(C3Cc4ccccc4C3)CC2=O)ccn1,train,8,0,1,256153 +pos,POS-C016380,COc1cc(N2CCN(CC(=O)N3CCCC3)CC2)ncn1,train,8,0,1,112947 +pos,POS-C016383,COc1cc(N2CCN(Cc3cccc(C#N)c3)CC2=O)ccn1,train,8,0,1,473157 +pos,POS-C016384,COc1cc(N2CCN(Cc3csc(C)n3)CC2)ncn1,train,16,0,2,74365 +pos,POS-C016385,COc1cc(N2CCN(Cc3sc(C)nc3C)CC2=O)ccn1,train,8,0,1,143388 +pos,POS-C016386,COc1cc(N2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)nc(OC)n1,train,5,0,1,523901 +pos,POS-C016390,COc1cc(N2CCN(c3ccnc(C4CC4)n3)CC2)ncn1,train,8,0,1,463399 +pos,POS-C016391,COc1cc(N2CCN(c3nc(C)cc(C)n3)CC2=O)ccn1,train,8,0,1,140133 +pos,POS-C016392,COc1cc(N2CCN(c3nccn(C)c3=O)CC2)ncn1,train,8,0,1,72650 +pos,POS-C016394,COc1cc(N2CCN(c3ncnc4cc(C)[nH]c34)CC2)ncn1,train,8,0,1,518881 +pos,POS-C016396,COc1cc(N2CCOCC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2NS(C)(=O)=O)n1,train,8,0,1,545532 +pos,POS-C016397,COc1cc(N2CCOCC2)ccc1Nc1ncc(F)c(Nc2ccccc2NS(C)(=O)=O)n1,train,5,0,1,339268 +pos,POS-C016399,COc1cc(NC(=O)C2C3C=C[C@]4(CN(CC5CCCO5)C(=O)C24)O3)cc(OC)c1OC,train,8,0,1,357800 +pos,POS-C016400,COc1cc(NC(=O)C2C3C=C[C@]4(CN(c5cc(C)on5)C(=O)C24)O3)cc(OC)c1OC,train,5,0,1,336464 +pos,POS-C016401,COc1cc(NC(=O)C2CC2c2ccccc2)c(OC)cc1Cl,train,5,0,1,209105 +pos,POS-C016404,COc1cc(NC(=O)C2CCCCC2)ccc1N1CCCCC1=O,train,5,0,1,268485 +pos,POS-C016405,COc1cc(NC(=O)C2CCCCC2C(=O)O)c(OC)cc1Cl,train,5,0,1,141517 +pos,POS-C016406,COc1cc(NC(=O)C2CCCN(c3ncnc4sccc34)C2)ncn1,train,5,0,1,468226 +pos,POS-C016407,COc1cc(NC(=O)C2CCCN(c3nnc4ccc(Cl)cn34)C2)cc(OC)c1OC,train,8,0,1,316955 +pos,POS-C016409,COc1cc(NC(=O)CCC2CCCC2)c(OC)cc1Cl,train,8,0,1,147851 +pos,POS-C016410,COc1cc(NC(=O)CCC2CCCC2)cc(-n2cnnn2)c1,train,16,0,1,146532 +pos,POS-C016411,COc1cc(NC(=O)CCCO)c(OC)cc1Cl,train,5,0,1,28999 +pos,POS-C016412,COc1cc(NC(=O)CCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)c(Cl)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12,train,4,0,1,499534 +pos,POS-C016414,COc1cc(NC(=O)COc2cccc(C)c2)ccc1N1CCCCC1=O,train,8,0,1,317821 +pos,POS-C016416,COc1cc(NC(=O)CSc2cn[nH]n2)cc(OC)c1OC,train,5,0,1,46154 +pos,POS-C016420,COc1cc(NC(=O)Cn2c(=O)n(-c3ccc(F)cc3)c3ncccc32)cc(OC)c1,train,8,0,1,330337 +pos,POS-C016421,COc1cc(NC(=O)Cn2c3ccc(Cl)cc3c(=O)n2C(C)(C)C)cc(OC)c1OC,train,8,0,1,340495 +pos,POS-C016424,COc1cc(NC(=O)N2C3C=CCC2CC3)cc(OC)c1OC,train,8,0,1,187206 +pos,POS-C016426,COc1cc(NC(=O)N2CCC(Oc3nccs3)C2)cc(OC)c1,train,8,0,1,139425 +pos,POS-C016427,COc1cc(NC(=O)N2CCCC(CNC(C)=O)C2)c(OC)cc1Cl,train,8,0,1,470816 +pos,POS-C016430,COc1cc(NC(=O)N2CCc3c(nc4cc(-c5ccccc5)[nH]n4c3=O)C2)cc(OC)c1,train,8,0,1,364963 +pos,POS-C016431,COc1cc(NC(=O)N2CCc3cccc(F)c3C2C)ncn1,train,8,0,1,130587 +pos,POS-C016432,COc1cc(NC(=O)N2C[C@H]3C[C@@H]2CC3NS(=O)(=O)c2ccccc2)cc(OC)c1,train,5,0,1,320299 +pos,POS-C016434,COc1cc(NC(=O)NCC(c2cccnc2)c2c[nH]c3ccccc23)cc(OC)c1OC,train,8,0,1,377496 +pos,POS-C016436,COc1cc(NC(=O)NCc2ccccc2-c2ccsc2)cc(OC)c1,train,8,0,1,282564 +pos,POS-C016437,COc1cc(NC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c(C(=O)O)cc1OC,train,5,0,1,311480 +pos,POS-C016438,COc1cc(NC(=O)Nc2c(C)nc(N(C)C)nc2C)cc(OC)c1,train,8,0,1,191454 +pos,POS-C016439,COc1cc(NC(=O)Nc2ccc3c(c2)CCCN3C(=O)C2CC2)cc(OC)c1,train,5,0,1,339749 +pos,POS-C016440,COc1cc(NC(=O)Nc2cccc(-c3ccc(N4CCOCC4)nn3)c2)cc(OC)c1,train,8,0,1,355289 +pos,POS-C016442,COc1cc(NC(=O)[C@@H](N)CCCN=C(N)N)cc2ccccc12,train,8,0,1,191211 +pos,POS-C016443,COc1cc(NC(=O)[C@H]2CCCC(=O)N2)ccc1OC(C)C,train,5,0,1,148572 +pos,POS-C016444,COc1cc(NC(=O)c2cc(=O)c(OCc3ccccc3)co2)cc(OC)c1OC,train,7,0,1,545086 +pos,POS-C016445,COc1cc(NC(=O)c2cc(C)n(C3CCCCC3)c2C)ccc1NC(C)=O,train,8,0,1,344302 +pos,POS-C016446,COc1cc(NC(=O)c2cc(C)on2)ccc1N1CCCC1=O,train,5,0,1,131311 +pos,POS-C016448,COc1cc(NC(=O)c2cc3ccccc3o2)c(OC)cc1Cl,train,5,0,1,159046 +pos,POS-C016450,COc1cc(NC(=O)c2ccc3nc(C4CC4)cn3n2)cc(OC)c1,train,8,0,1,529438 +pos,POS-C016451,COc1cc(NC(=O)c2cccc(Br)c2)ccc1N1CCCC1=O,train,8,0,1,528287 +pos,POS-C016452,COc1cc(NC(=O)c2cccc3c2OCCO3)ccc1F,train,8,0,1,120911 +pos,POS-C016453,COc1cc(NC(=O)c2cccc3ccccc23)ccc1N1CCCCC1=O,train,8,0,1,350966 +pos,POS-C016455,COc1cc(NC(=O)c2cccnc2)ccc1NC(=O)C(C)C,train,7,0,1,175814 +pos,POS-C016456,COc1cc(NC(=O)c2cncc(C)n2)cc(OC)c1OC,train,5,0,1,96971 +pos,POS-C016457,COc1cc(NC(=O)c2n[nH]c3ccccc23)cc(OC)c1OC,train,5,0,1,168244 +pos,POS-C016458,COc1cc(NC(=O)c2nn(-c3ccc(C)cc3)c(=O)cc2OC)cc(OC)c1,train,8,0,1,486924 +pos,POS-C016459,COc1cc(NC(=O)c2nn(-c3ccccc3)nc2C)c(OC)cc1NC(=O)c1ccccc1,train,5,0,1,375234 +pos,POS-C016460,COc1cc(NC(=O)c2nnn(Cc3ccncc3)c2C)cc(OC)c1,train,5,0,1,529733 +pos,POS-C016461,COc1cc(NC(=S)NC2CCCCCC2)c(OC)cc1Cl,train,8,0,1,464193 +pos,POS-C016462,COc1cc(NC(=S)NCC(C)C)c(OC)cc1Cl,train,8,0,1,49872 +pos,POS-C016466,COc1cc(NC2=NS(=O)(=O)c3ccccc32)c(OC)cc1NC(=O)c1ccccc1,train,8,0,1,330679 +pos,POS-C016467,COc1cc(NC2CCCN(C(=O)N(C)C)C2)cc(OC)c1,train,8,0,1,464898 +pos,POS-C016470,COc1cc(NCC(O)Cn2c3ccccc3c3ccccc32)c(OC)cc1Cl,train,16,0,2,351875 +pos,POS-C016471,COc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC,train,13,0,1,262986 +pos,POS-C016472,COc1cc(NS(=O)(=O)C(C)C)ccc1N1CCCC1=O,train,8,0,1,75551 +pos,POS-C016475,COc1cc(NS(=O)(=O)c2ccc(-c3c(C)noc3C)cc2)cc(OC)c1OC,train,5,0,1,287368 +pos,POS-C016476,COc1cc(NS(=O)(=O)c2ccc(C(=O)O)c(Cl)c2)nn1C,train,5,0,1,23506 +pos,POS-C016477,COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1,train,31,0,2,505715 +pos,POS-C016480,COc1cc(NS(=O)(=O)c2ccc3ccccc3c2)ccc1N1CCCC1=O,train,8,0,1,541702 +pos,POS-C016481,COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccccc12,train,28,0,1,307240 +pos,POS-C016483,COc1cc(Nc2cc(C3CCC3)nc(C)n2)cc(OC)c1OC,train,8,0,1,228380 +pos,POS-C016484,COc1cc(Nc2ccc(NC(=O)CC(C)C)cc2)nc(C)n1,train,5,0,1,188014 +pos,POS-C016485,COc1cc(Nc2ccnc3ccc(Br)cc23)cc(OC)c1OC,train,8,0,1,528247 +pos,POS-C016486,COc1cc(Nc2nc(NCc3ccccc3)c3nccnc3n2)cc(OC)c1OC,train,8,0,1,334788 +pos,POS-C016487,COc1cc(Nc2nc3c(s2)CCCC3c2ccccc2)ccc1-n1cnc(C)c1,train,5,0,1,548872 +pos,POS-C016488,COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)N(COP(=O)(O)O)C(=O)C(C)(C)O4)n2)cc(OC)c1OC,train,33,0,1,355643 +pos,POS-C016490,COc1cc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2OC)=NC3)ccc1C(=O)O,train,6,0,1,390601 +pos,POS-C016491,COc1cc(Nc2ncc3ccn(-c4cccc(CCC#N)c4)c3n2)cc(OC)c1OC,train,6,0,1,364885 +pos,POS-C016492,COc1cc(Nc2ncnc3c2ncn3C2CC2)cc(OC)c1,train,6,0,1,131925 +pos,POS-C016494,COc1cc(Nc2ncnc3ccsc23)c(OC)cc1Cl,train,13,0,2,57243 +pos,POS-C016495,COc1cc(O)c(C(=O)/C=C/c2ccc(O)cc2)c(OC)c1,train,8,0,1,467159 +pos,POS-C016496,COc1cc(O)c(C(=O)/C=C/c2ccccc2)c(O)c1,train,5,0,1,122013 +pos,POS-C016497,COc1cc(O)c(C(=O)/C=C/c2ccccc2)c(OC)c1,train,8,0,1,165815 +pos,POS-C016498,COc1cc(O)c(C(=O)CCc2ccc(OC)c(OC)c2)c(OC)c1,train,8,0,1,261018 +pos,POS-C016499,COc1cc(O)c(C(=O)Nc2nc(C(=O)NCCN(C(C)C)C(C)C)cs2)cc1OC,train,10,0,1,325869 +pos,POS-C016502,COc1cc(O)c(C(CO)C(O)CO)c2oc3cccc(O)c3c(=O)c12,train,8,0,1,212196 +pos,POS-C016503,COc1cc(O)c(CC=C(C)C)c(O)c1C(=O)/C=C/c1ccc(O)cc1,train,13,0,1,314692 +pos,POS-C016504,COc1cc(O)c(CC=C(C)C)c(O)c1C(=O)C=Cc1ccc(O)cc1,train,8,0,1,314759 +pos,POS-C016506,COc1cc(O)c(CC=C(C)C)c2c1C(=O)C[C@@H](c1ccc(O)cc1)O2,train,5,0,1,314702 +pos,POS-C016508,COc1cc(O)c(Cc2ccccc2O)c(O)c1C(=O)/C=C/c1ccccc1,train,8,0,1,349530 +pos,POS-C016509,COc1cc(O)c(O)c(OC)c1C(=O)/C=C/c1ccccc1,train,5,0,1,467182 +pos,POS-C016510,COc1cc(O)c2c(=O)c(-c3c(O)cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc34)c(-c3ccc(O)cc3)oc2c1,train,6,0,1,408120 +pos,POS-C016511,COc1cc(O)c2c(=O)c(-c3ccc(O)cc3)coc2c1,train,6,0,1,118094 +pos,POS-C016512,COc1cc(O)c2c(=O)c(-c3ccc(O)cc3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)coc2c1,train,5,0,1,334909 +pos,POS-C016515,COc1cc(O)c2c(=O)c(O)c(-c3ccc(OC)c(O)c3)oc2c1,train,5,0,1,160743 +pos,POS-C016516,COc1cc(O)c2c(=O)c(O)c(-c3ccc(OC)c(OC)c3)oc2c1,train,8,0,1,205389 +pos,POS-C016518,COc1cc(O)c2c(=O)c(OC)c(-c3ccc(O)cc3)oc2c1,train,8,0,1,160628 +pos,POS-C016519,COc1cc(O)c2c(=O)c(OC)c(-c3ccc(OC)c(O)c3)oc2c1,train,8,0,1,205397 +pos,POS-C016520,COc1cc(O)c2c(=O)c(OC)c(-c3ccc(OC)c(OC)c3)oc2c1,train,8,0,1,247876 +pos,POS-C016521,COc1cc(O)c2c(=O)c(OC)c(-c3ccccc3)oc2c1,train,8,0,1,522110 +pos,POS-C016522,COc1cc(O)c2c(=O)c(OC3OC(CO)C(O)C(O)C3O)c(-c3ccc(O)c(O)c3)oc2c1,train,5,0,1,335062 +pos,POS-C016523,COc1cc(O)c2c(=O)c(OC3OC(COC(=O)CC(C)(O)CC(=O)O)C(OC4OC(C)C(O)C(O)C4O)C(O)C3O)c(-c3ccc(O)cc3)oc2c1,train,8,0,1,413968 +pos,POS-C016524,COc1cc(O)c2c(=O)c(OC3OC(CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)C(O)C(O)C3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(-c3ccc(O)cc3)oc2c1,train,5,0,1,414073 +pos,POS-C016527,COc1cc(O)c2c(=O)c(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(-c3ccc(O)c(O)c3)oc2c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,train,5,0,1,399518 +pos,POS-C016529,COc1cc(O)c2c(=O)c(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(-c3ccc(O)cc3)oc2c1OC(C)=O,train,8,0,1,365940 +pos,POS-C016530,COc1cc(O)c2c(=O)c(O[C@@H]3O[C@@H](CO)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(-c3ccc(O)cc3)oc2c1,train,8,0,1,552316 +pos,POS-C016531,COc1cc(O)c2c(=O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)oc2c1,train,5,0,1,497458 +pos,POS-C016532,COc1cc(O)c2c(=O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c(-c3ccc(O)c(O)c3)oc2c1,train,5,0,1,393929 +pos,POS-C016533,COc1cc(O)c2c(=O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)c(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)oc2c1,train,8,0,1,554778 +pos,POS-C016536,COc1cc(O)c2c(=O)c3c(C)cc(O)cc3oc2c1,train,5,0,1,84722 +pos,POS-C016538,COc1cc(O)c2c(=O)c3cc(O)ccc3oc2c1,train,5,0,1,55869 +pos,POS-C016539,COc1cc(O)c2c(=O)cc(-c3ccc(O)c(OC)c3)oc2c1,train,8,0,1,160644 +pos,POS-C016540,COc1cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1,train,15,0,1,117986 +pos,POS-C016541,COc1cc(O)c2c(=O)cc(-c3ccc(OC)c(-c4c(O)cc(O)c5c(=O)cc(-c6ccc(O)cc6)oc45)c3)oc2c1,train,4,0,1,410063 +pos,POS-C016542,COc1cc(O)c2c(=O)cc(-c3ccc(OC)c(OC)c3)oc2c1,train,6,0,1,205285 +pos,POS-C016543,COc1cc(O)c2c(=O)cc(-c3cccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3O)oc2c1OC,train,5,0,1,354156 +pos,POS-C016545,COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1OC,train,5,0,1,522086 +pos,POS-C016547,COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1,train,8,0,1,338693 +pos,POS-C016548,COc1cc(O)c2c(=O)oc(CC(O)CC(C)O)cc2c1,train,5,0,1,101685 +pos,POS-C016549,COc1cc(O)c2c(c1)O[C@H](c1cc(O)cc(O)c1)CC2=O,train,5,0,1,122204 +pos,POS-C016550,COc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)CC2=O,train,5,0,1,122254 +pos,POS-C016553,COc1cc(O)cc(C)c1C(=O)O[C@H]1[C@@H](OC(C)=O)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1CO,train,5,0,1,286785 +pos,POS-C016555,COc1cc(O)cc(O)c1C(=O)/C=C/c1ccccc1,train,21,0,1,121905 +pos,POS-C016557,COc1cc(O)cc2c1C(=O)C[C@@H](c1ccccc1)O2,train,5,0,1,121913 +pos,POS-C016558,COc1cc(O)cc2c1C(=O)OC(C)CCCCCCC2,train,5,0,1,193966 +pos,POS-C016559,COc1cc(O)cc2cc3c(c(O)c12)C(=O)CC(C)(O)O3,train,5,0,1,88916 +pos,POS-C016560,COc1cc(O)cc2oc(-c3ccc(O)c(O)c3)c(O)c(=O)c12,train,5,0,1,118180 +pos,POS-C016562,COc1cc(O)cc2occ(-c3ccc(O)cc3)c(=O)c12,train,5,0,1,118048 +pos,POS-C016564,COc1cc(O)ccc1-c1coc2c(CC=C(C)C)c3c(c(O)c2c1=O)C=CC(C)(C)O3,train,8,0,1,385565 +pos,POS-C016565,COc1cc(O)ccc1/C=C/C(=O)c1ccc(O)cc1,train,8,0,1,121918 +pos,POS-C016568,COc1cc(O)ccc1CCC(=O)c1ccc(O)cc1,train,5,0,1,129040 +pos,POS-C016569,COc1cc(OC(F)F)ccc1-c1cnc2c(S(N)(=O)=O)c(C)nn2c1,train,5,0,1,456475 +pos,POS-C016570,COc1cc(OC)c(-c2cn3ccc(N4CC[C@H](NCc5ccncc5)C4)cc3n2)cc1Cl,train,4,0,1,376968 +pos,POS-C016571,COc1cc(OC)c(-c2coc3cc(OC4OC(CO)C(O)C(O)C4O)c(OC)c(O)c3c2=O)cc1O,train,5,0,1,367720 +pos,POS-C016572,COc1cc(OC)c(/C=C/S(=O)(=O)Cc2ccc(OC)c(O)c2)c(OC)c1,train,5,0,1,261068 +pos,POS-C016574,COc1cc(OC)c(/C=C2/C(=O)Nc3ccccc32)c(OC)c1,train,8,0,1,208265 +pos,POS-C016575,COc1cc(OC)c(/C=N/N2C(=O)C3C(C2=O)C2C=CC3C23CC3)cc1Br,train,5,0,1,279014 +pos,POS-C016576,COc1cc(OC)c(/C=N/NC(=O)c2cc3cc(Br)ccc3o2)c(OC)c1,train,8,0,1,242417 +pos,POS-C016578,COc1cc(OC)c(C(=O)CCCN2CCCC2)c(OC)c1,train,16,0,1,195213 +pos,POS-C016579,COc1cc(OC)c(C(=O)NCc2cccnc2)cc1OC,train,8,0,1,517843 +pos,POS-C016580,COc1cc(OC)c(C(=O)Nc2cccc3ccccc23)cc1OC,train,7,0,1,281033 +pos,POS-C016582,COc1cc(OC)c(C2CCN(C)CC2O)c(OC)c1,train,8,0,1,113297 +pos,POS-C016583,COc1cc(OC)c(C2CCN(C)CC2OC(C)=O)c(O)c1C(C)=O,train,16,0,2,234392 +pos,POS-C016585,COc1cc(OC)c(CNC2CCCCCC2)cc1Br,train,8,0,1,152241 +pos,POS-C016586,COc1cc(OC)c(F)c(COc2cnc(Nc3cnn(CCO)c3)nc2)c1F,train,8,0,1,212877 +pos,POS-C016588,COc1cc(OC)c(NC(=O)CN2CCc3c(ncn3C)C2)cc1Cl,train,8,0,1,182240 +pos,POS-C016589,COc1cc(OC)c(NC(=O)CSc2nccn2C)cc1Cl,train,8,0,1,65295 +pos,POS-C016591,COc1cc(OC)c(NC(=O)Nc2ccc3nc(N4CCN(C)CC4)cc(C)c3c2)cc1Cl,train,8,0,1,368515 +pos,POS-C016593,COc1cc(OC)c(OC)cc1/C=N/NC(=O)COc1ccc2ccccc2c1Br,train,5,0,1,332214 +pos,POS-C016595,COc1cc(OC)c(OC)cc1/C=N/NC(=O)c1cc(C)on1,train,13,0,2,97056 +pos,POS-C016596,COc1cc(OC)c(OC)cc1/C=N/NC(=O)c1ccc(=O)n(C)c1,train,8,0,1,176557 +pos,POS-C016597,COc1cc(OC)c(OC)cc1CNC(C)c1ccccc1,train,5,0,1,531257 +pos,POS-C016600,COc1cc(OC)c(OC)cc1CNCCN1CCOCC1,train,8,0,1,154174 +pos,POS-C016601,COc1cc(OC)c(OC)cc1CNCCc1c[nH]c2ccccc12,train,8,0,1,483876 +pos,POS-C016602,COc1cc(OC)c(OC)cc1CNCc1ccc2c(c1)OCO2,train,5,0,1,223159 +pos,POS-C016603,COc1cc(OC)c2c(=O)c(C(=O)c3ccccc3)c[nH]c2c1,train,8,0,1,527662 +pos,POS-C016604,COc1cc(OC)c2c(=O)c(OC)c(-c3ccc(OC)c(OC)c3)oc2c1,train,8,0,1,482495 +pos,POS-C016605,COc1cc(OC)c2c(=O)c(OC)c(-c3ccccc3)oc2c1,train,8,0,1,528226 +pos,POS-C016606,COc1cc(OC)c2c(=O)c(OCCCCN3CCN(C(=O)c4ccncc4)CC3)c(-c3cc(OC)c(OC)c(OC)c3)oc2c1,train,8,0,1,555026 +pos,POS-C016609,COc1cc(OC)c2c(=O)cc(-c3ccc(OC)c(OC)c3)oc2c1,train,7,0,1,247799 +pos,POS-C016610,COc1cc(OC)c2c(=O)cc(-c3ccccc3)oc2c1,train,5,0,1,160492 +pos,POS-C016611,COc1cc(OC)c2c(=O)cc(-c3ccccc3)oc2c1OC,train,8,0,1,528234 +pos,POS-C016612,COc1cc(OC)c2c(=O)cc(CC(O)CCCCC(=O)O)oc2c1,train,8,0,1,226668 +pos,POS-C016613,COc1cc(OC)c2c(=O)cc(CCC(=O)O)oc2c1,train,5,0,1,62508 +pos,POS-C016616,COc1cc(OC)c2c(=O)oc(CC(O)C(=O)O)cc2c1,train,5,0,1,62518 +pos,POS-C016618,COc1cc(OC)c2c(=O)oc(CC(O)CC(C)O)cc2c1,train,8,0,1,144605 +pos,POS-C016619,COc1cc(OC)c2c(C)c(CC(=O)NCC3(N4CCN(C)CC4)CCCCC3)c(=O)oc2c1,train,8,0,1,551776 +pos,POS-C016621,COc1cc(OC)c2c(C)c(CC(=O)Nc3ccc(Cn4cncn4)cc3)c(=O)oc2c1,train,5,0,1,351409 +pos,POS-C016623,COc1cc(OC)c2c(c1CC(O)C(C)(C)O)OC(c1ccccc1)CC2=O,train,8,0,1,490722 +pos,POS-C016624,COc1cc(OC)c2c(c1CC=C(C)C)O[C@H](c1ccccc1)CC2=O,train,8,0,1,338709 +pos,POS-C016625,COc1cc(OC)c2cc(C(=O)O)n(C)c2c1,train,5,0,1,449686 +pos,POS-C016626,COc1cc(OC)c2cc(OC)c3c(=O)cc(C)oc3c2c1,train,8,0,1,467187 +pos,POS-C016627,COc1cc(OC)c2ccc(=O)oc2c1,train,8,0,1,504047 +pos,POS-C016628,COc1cc(OC)c2nc(C)c3c(c2c1)CN(C(=O)NC(C)C)C3,train,16,0,2,228250 +pos,POS-C016629,COc1cc(OC)cc(-c2cc3cnc(N)nc3nc2NC(=O)NC(C)(C)C)c1,train,8,0,1,293711 +pos,POS-C016630,COc1cc(OC)cc(-c2cccc(NC(=O)C3CCN(c4cnccn4)CC3)n2)c1,train,8,0,1,355169 +pos,POS-C016631,COc1cc(OC)cc(-c2nc(-c3ccc4nnn(C(C)C)c4c3)no2)c1,train,5,0,1,250353 +pos,POS-C016632,COc1cc(OC)cc(-c2nn3c(-c4ccccn4)nnc3s2)c1,train,5,0,1,119487 +pos,POS-C016633,COc1cc(OC)cc(-c2nnc3n2CCCC3)c1,train,6,0,1,68700 +pos,POS-C016634,COc1cc(OC)cc(-c2nnc3n2CCOC3)c1,train,8,0,1,43541 +pos,POS-C016636,COc1cc(OC)cc(-n2nnc(-c3nsc(Nc4ccccc4OC)n3)c2C)c1,train,8,0,1,283654 +pos,POS-C016641,COc1cc(OC)cc(C(=O)N2CCC3(C2)NC(=O)NC3=O)c1,train,5,0,1,97051 +pos,POS-C016643,COc1cc(OC)cc(C(=O)N2CCCN(C3CCN(CC4CC4)C3=O)CC2)c1,train,8,0,1,345781 +pos,POS-C016644,COc1cc(OC)cc(C(=O)N2CCN(C3CCS(=O)(=O)C3)CC2)c1,train,8,0,1,193086 +pos,POS-C016645,COc1cc(OC)cc(C(=O)N2CCc3nc4cc[nH]n4c(=O)c3C2)c1,train,5,0,1,211748 +pos,POS-C016648,COc1cc(OC)cc(C(=O)NCC(c2ccco2)N(C)C)c1,train,8,0,1,187255 +pos,POS-C016650,COc1cc(OC)cc(C(=O)NCC2(N3CCOCC3)CCC2)c1,train,8,0,1,234973 +pos,POS-C016652,COc1cc(OC)cc(C(=O)NCC2CC(=O)N(c3ccc(F)cc3)C2)c1,train,8,0,1,482666 +pos,POS-C016653,COc1cc(OC)cc(C(=O)NCC2CCN(C3CCCC3)CC2)c1,train,7,0,1,300950 +pos,POS-C016654,COc1cc(OC)cc(C(=O)NCCCNC(=O)c2ccco2)c1,train,7,0,1,180571 +pos,POS-C016656,COc1cc(OC)cc(C(=O)NCCNC(=O)c2ccccn2)c1,train,7,0,1,176486 +pos,POS-C016658,COc1cc(OC)cc(C(=O)NCCSc2ccccc2)c1,train,8,0,1,178055 +pos,POS-C016659,COc1cc(OC)cc(C(=O)NCCn2ccc(C(F)(F)F)n2)c1,train,8,0,1,92643 +pos,POS-C016660,COc1cc(OC)cc(C(=O)NCCn2ncc3c(NCCc4ccccc4)ncnc32)c1,train,8,0,1,367620 +pos,POS-C016663,COc1cc(OC)cc(C(=O)NCc2cncc(-c3ccco3)c2)c1,train,8,0,1,246653 +pos,POS-C016664,COc1cc(OC)cc(C(=O)Nc2ccc(-c3ccc(N4CCN(C)CC4)nn3)cc2)c1,train,8,0,1,368350 +pos,POS-C016665,COc1cc(OC)cc(C(=O)Nc2ccc(-n3c(C)nc4ccccc4c3=O)cc2C)c1,train,6,0,1,375139 +pos,POS-C016666,COc1cc(OC)cc(C(=O)Nc2ccc(Cl)c(-c3nc4ccc(N(C)C)cc4[nH]3)c2)c1,train,6,0,1,364323 +pos,POS-C016667,COc1cc(OC)cc(C(=O)Nc2ccc(N3CCCC3=O)c(OC)c2)c1,train,8,0,1,483502 +pos,POS-C016669,COc1cc(OC)cc(C(=O)Nc2ccc3c(c2)OCO3)c1,train,8,0,1,125308 +pos,POS-C016670,COc1cc(OC)cc(C(=O)Nc2ccc3c(c2)oc2ccccc23)c1,train,8,0,1,304678 +pos,POS-C016671,COc1cc(OC)cc(C(=O)Nc2ccc3sccc3c2)c1,train,8,0,1,466252 +pos,POS-C016673,COc1cc(OC)cc(C(=O)Nc2cccc3nc(C)ccc23)c1,train,6,0,1,246391 +pos,POS-C016674,COc1cc(OC)cc(C(=O)OCCSc2nc(C)c3cc(C)c(C)cc3n2)c1,train,5,0,1,545380 +pos,POS-C016675,COc1cc(OC)cc(C(C(=O)O)N2CC=C(C)CC2)c1,train,5,0,1,147373 +pos,POS-C016677,COc1cc(OC)cc(C(C(=O)O)N2CCOCC2)c1,train,8,0,1,510909 +pos,POS-C016678,COc1cc(OC)cc(C(C(=O)O)N2CCn3ncnc3C2)c1,train,5,0,1,101006 +pos,POS-C016680,COc1cc(OC)cc(C2(F)CCN(C(=O)c3ccc(=O)n(-c4cnn(C)c4)c3)CC2)c1,train,5,0,1,354636 +pos,POS-C016681,COc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1,train,16,0,1,380214 +pos,POS-C016682,COc1cc(OC)cc(N2CCC(N(C)c3nc(C)cc(C)n3)C2=O)c1,train,8,0,1,535727 +pos,POS-C016683,COc1cc(OC)cc(N2CCCN(c3cc(C)nc(C)n3)CC2)c1,train,8,0,1,268995 +pos,POS-C016684,COc1cc(OC)cc(N2CCCN(c3cccc(F)n3)CC2)c1,train,8,0,1,223847 +pos,POS-C016689,COc1cc(OC)nc(N2CCOC(C(=O)NC3CC3)C2)n1,train,8,0,1,75974 +pos,POS-C016691,COc1cc(OC)nc(NCc2ccnc(N3CCCC(O)C3)c2)n1,train,8,0,1,191379 +pos,POS-C016692,COc1cc(OC)nc(O[C@H](C(=O)O)C(OC)(c2ccccc2)c2ccccc2)n1,train,5,0,1,334377 +pos,POS-C016693,COc1cc(OC)nc(Oc2ccccc2C(=O)Oc2ccc(F)cc2Cl)n1,train,5,0,1,239166 +pos,POS-C016694,COc1cc(OC/C=C(\C)CCC=C(C)C)c2ccc(=O)oc2c1,train,8,0,1,294012 +pos,POS-C016696,COc1cc(OC2CCN(C)CC2)ccc1Nc1ncc2c(n1)n(C1CCCC1)c(=O)n2C,train,5,0,1,371376 +pos,POS-C016697,COc1cc(OC2OC(CO)C(O)C(O)C2O)cc2c1C(c1c(O)cc(O)c(CC=C(C)C)c1OC1OC(CO)C(O)C(O)C1O)C(O)C(c1ccc(O)cc1)O2,train,8,0,1,418908 +pos,POS-C016699,COc1cc(OCc2cccc(-c3ccccc3)c2C)cc(OC)c1CN1CCCC[C@H]1C(=O)O,train,5,0,1,403076 +pos,POS-C016702,COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(O)c(C(C)=O)c(C)cc2c1,train,5,0,1,294291 +pos,POS-C016703,COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2c1C(=O)C[C@@H](c1ccccc1)O2,train,5,0,1,338922 +pos,POS-C016704,COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2cc(C)c(C(C)=O)c(O)c12,train,8,0,1,294304 +pos,POS-C016705,COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2occ(-c3ccc(O)cc3)c(=O)c12,train,8,0,1,489911 +pos,POS-C016707,COc1cc(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c2c(O)c3c(=O)cc(C)oc3cc2c1,train,8,0,1,387545 +pos,POS-C016708,COc1cc(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c2c(O)c(C(C)=O)c(C)cc2c1,train,5,0,1,388939 +pos,POS-C016710,COc1cc(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c2c(O)c3c(=O)oc(C)cc3cc2c1,train,5,0,1,394915 +pos,POS-C016712,COc1cc(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c2c(O)c(C(C)=O)c(C)cc2c1,train,5,0,1,411512 +pos,POS-C016713,COc1cc(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c2c(O)c(C(C)=O)c(C)cc2c1,train,8,0,1,418332 +pos,POS-C016714,COc1cc(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c2c(O)c3c(=O)cc(C)oc3cc2c1,train,8,0,1,419051 +pos,POS-C016719,COc1cc(S(=O)(=O)NC(C)c2ccc(-n3ccnc3)cc2)c(OC)cc1C,train,7,0,1,289967 +pos,POS-C016720,COc1cc(S(=O)(=O)NC2CCCNC2)c(OC)cc1Br,train,5,0,1,508320 +pos,POS-C016721,COc1cc(S(=O)(=O)Nc2cccc(C)n2)ccc1Cl,train,5,0,1,39593 +pos,POS-C016723,COc1cc(S(=O)(=O)Nc2nccs2)c(OC)cc1Cl,train,5,0,1,447749 +pos,POS-C016724,COc1cc(S(=O)(=O)Nc2nccs2)ccc1Cl,train,5,0,1,447594 +pos,POS-C016726,COc1cc(S(C)(=O)=O)ccc1Nc1nc2ccc(-c3ccc(NC(=O)[C@H](C)c4ccc(F)cc4)cc3)cn2n1,train,12,0,1,401874 +pos,POS-C016727,COc1cc([C@@H]2c3c(cc(OC)c(O)c3OC)C=C(C(=O)NCCc3ccc(O)cc3)[C@H]2C(=O)NCCc2ccc(O)cc2)cc(OC)c1O,train,8,0,1,417761 +pos,POS-C016728,COc1cc([C@@H]2c3cc4c(cc3C(=O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC,train,5,0,1,332201 +pos,POS-C016730,COc1cc([C@@H]2c3cc4c(cc3C[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC,train,8,0,1,490012 +pos,POS-C016732,COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OP(=O)(O)O,train,5,0,1,403095 +pos,POS-C016734,COc1cc([C@@H]2c3cc4c(cc3[C@H](O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC,train,5,0,1,335134 +pos,POS-C016735,COc1cc([C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC,train,5,0,1,370888 +pos,POS-C016738,COc1cc([C@](O)(CCN(C)C)[C@@H](c2cc3cc(Br)ccc3nc2OC)c2cccc(OC)c2F)cc(OC)n1,train,8,0,1,406098 +pos,POS-C016739,COc1cc([N+](=O)[O-])ccc1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCC(=O)N1,train,5,0,1,360315 +pos,POS-C016741,COc1cc2[nH]c(=O)cc(C(F)(F)F)c2cc1OC,train,5,0,1,21832 +pos,POS-C016742,COc1cc2[nH]c(C)c(-c3ccc(Oc4ccc(OC(F)(F)F)cc4)cc3)c(=O)c2cc1Cl,train,4,0,1,548434 +pos,POS-C016743,COc1cc2[nH]c(CSCC(=O)N[C@H](C(=O)O)C(C)C)nc(=O)c2cc1OC,train,5,0,1,228800 +pos,POS-C016744,COc1cc2[nH]cc(C(=O)c3ccccc3)c(=O)c2cc1OC,train,5,0,1,527674 +pos,POS-C016746,COc1cc2c(-c3cnn4cc(N5CCC(N6CCN(C)CC6)CC5)cnc34)ccnc2cc1F,train,9,0,1,495906 +pos,POS-C016747,COc1cc2c(=O)c(-c3ccc(O)cc3)coc2cc1O,train,5,0,1,118024 +pos,POS-C016748,COc1cc2c(=O)c(-c3ccc(O)cc3)coc2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,train,5,0,1,489880 +pos,POS-C016749,COc1cc2c(=O)c(-c3ccc(O)cc3)coc2cc1O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1O,train,8,0,1,365914 +pos,POS-C016750,COc1cc2c(=O)c(-c3ccc(O)cc3)coc2cc1O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,train,8,0,1,552387 +pos,POS-C016753,COc1cc2c(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@](O)(CO)[C@H]4O)c(O)cc3oc2cc1O,train,8,0,1,495194 +pos,POS-C016756,COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCCN1CCCCC1,train,5,0,1,409610 +pos,POS-C016757,COc1cc2c(NC3CCN(C(C)C)CC3)nc(C3CCCCC3)nc2cc1OCCCN1CCCC1,train,5,0,1,407428 +pos,POS-C016759,COc1cc2c(NC3CCN(C)CC3)cc(-c3ccc(C)o3)nc2cc1OCCCN1CCCC1,train,5,0,1,400741 +pos,POS-C016760,COc1cc2c(NC3CCN(C)CC3)nc(N3CCCN(C)CC3)nc2cc1OCCCN(C)C,train,5,0,1,389917 +pos,POS-C016761,COc1cc2c(NC3CCN(C)CC3)nc(N3CCCN(C)CC3)nc2cc1OCCOCCN(C)C,train,7,0,1,552809 +pos,POS-C016762,COc1cc2c(NC3CCN(C4CCCCC4)CC3)nc(N3CCCN(C(C)C)CC3)nc2cc1OCCCN1CCCCC1,train,3,0,1,416794 +pos,POS-C016763,COc1cc2c(NC3CCN(CC4CCCCC4)CC3)nc(N3CCCN(C(C)C)CC3)nc2cc1OCCCN1CCCCC1,train,4,0,1,417594 +pos,POS-C016764,COc1cc2c(NCC3CCN(C)CC3)cc(-c3ccc(C)o3)nc2cc1OCCCN1CCCC1,train,3,0,1,553624 +pos,POS-C016767,COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC1CCN(C)CC1,train,10,0,1,337000 +pos,POS-C016768,COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCCn1ccnn1,train,8,0,1,240755 +pos,POS-C016769,COc1cc2c(Nc3ccc(Cl)c(Cl)c3F)ncnc2cc1OCC1C[C@@H]2CN(C)C[C@@H]2C1,train,5,0,1,366056 +pos,POS-C016771,COc1cc2c(O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3,train,8,0,1,485602 +pos,POS-C016773,COc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ncnc2cc1OCCCN1CCCC1,train,16,0,1,378023 +pos,POS-C016774,COc1cc2c(c(O)c1C(=O)O)C(=O)OCC2,train,5,0,1,11048 +pos,POS-C016775,COc1cc2c(c(O)c1OC)-c1c(cc(OC)c(OC)c1OC)C[C@@H](C)[C@@H](C)C2,train,8,0,1,548019 +pos,POS-C016776,COc1cc2c(c(O)c1OC)C(=O)c1c(cc(C)c(O)c1OC)C2=O,train,5,0,1,205405 +pos,POS-C016778,COc1cc2c(c(O)c1OC/C=C(\C)CC/C=C(/C)CCC=C(C)C)CN(C(CCC(=O)O)C(=O)O)C2=O,train,8,0,1,553608 +pos,POS-C016779,COc1cc2c(c(OC)c1)C(=O)OC2,train,8,0,1,974 +pos,POS-C016780,COc1cc2c(c(OC)c1CC=C(C)C)C[C@H](c1ccc(O)c(CC=C(C)C)c1O)CO2,train,5,0,1,497048 +pos,POS-C016781,COc1cc2c(c(OC)c1CC=C(C)C)C[C@H](c1ccc(O)cc1O)CO2,train,5,0,1,341672 +pos,POS-C016782,COc1cc2c(c(OC)c1O)c(=O)c1ccccc1n2C,train,8,0,1,125234 +pos,POS-C016784,COc1cc2c(c(OC)c1OC)-c1c(cc(OC)c(OC)c1OC)C[C@](C)(O)[C@@H](C)C2,train,8,0,1,371634 +pos,POS-C016785,COc1cc2c(c(OC)c1OC)-c1c(cc3c(c1OC)OCO3)CC(C)C(C)C2,train,24,0,2,358353 +pos,POS-C016786,COc1cc2c(c(OC)c1OC)-c1c(cc3c(c1OC)OCO3)C[C@H](C)[C@H](C)C2,train,5,0,1,358348 +pos,POS-C016787,COc1cc2c(c(OC)c1OC)-c1c3cc4c(c1OC[C@@H](C)[C@@](C)(O)C(=O)O[C@@H]2[C@@](C)(O)[C@@H](C)C3)OCO4,train,7,0,1,399780 +pos,POS-C016788,COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C(=O)O)C(C)C)c(=O)cc1[C@@H](NC(C)=O)CC2,train,8,0,1,388136 +pos,POS-C016789,COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2,train,22,0,1,340443 +pos,POS-C016790,COc1cc2c(c(OC)c1OC)C(=O)c1c(cc(C)c(O)c1OC)C2=O,train,8,0,1,247884 +pos,POS-C016791,COc1cc2c(c(OC)c1OC)OCC1c3cc(O)c(OC)c(OC)c3OC21,train,5,0,1,288511 +pos,POS-C016793,COc1cc2c(c3c1C(=O)C[C@@H](C)O3)CCO2,train,8,0,1,42665 +pos,POS-C016794,COc1cc2c(c3c1C(=O)C[C@H](c1ccccc1)O3)C=CC(C)(C)O2,train,8,0,1,309739 +pos,POS-C016796,COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3cc(C4CC4)nn3C)c12,train,7,0,1,366815 +pos,POS-C016797,COc1cc2c(cc1-c1c(C)noc1C)ncc1[nH]c(=O)n([C@H](C)c3ccccn3)c12,train,8,0,1,350130 +pos,POS-C016798,COc1cc2c(cc1-c1coc3c4c(ccc3c1=O)OC(C)(C)C=C4)OCO2,train,6,0,1,329756 +pos,POS-C016799,COc1cc2c(cc1-c1coc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3c1=O)OCO2,train,8,0,1,351661 +pos,POS-C016803,COc1cc2c(cc1CNc1n[nH]c(C)c1C#N)OCO2,train,4,0,1,62030 +pos,POS-C016804,COc1cc2c(cc1Cc1cccc(Cl)c1F)c(=O)c(C(=O)O)cn2[C@H](CO)C(C)C,train,15,0,1,351837 +pos,POS-C016805,COc1cc2c(cc1F)C(c1ccccc1Cl)=NC1=C(C)NNC1=N2,train,4,0,1,199717 +pos,POS-C016807,COc1cc2c(cc1I)ncc1[nH]c(=O)n([C@H](C)c3ccccn3)c12,train,16,0,2,201969 +pos,POS-C016809,COc1cc2c(cc1NC(=O)C/C(C)=N/NC(=O)C(C)C)oc1ccccc12,train,5,0,1,315863 +pos,POS-C016810,COc1cc2c(cc1NC(=O)NCc1cnn(C)n1)NC(=O)CC2,train,5,0,1,101377 +pos,POS-C016811,COc1cc2c(cc1NS(=O)(=O)N1CCCCC1)oc1ccccc12,train,5,0,1,218005 +pos,POS-C016812,COc1cc2c(cc1NS(=O)(=O)c1ccc(Br)cc1C)n(C)c(=O)n2C,train,5,0,1,169845 +pos,POS-C016813,COc1cc2c(cc1O)-c1c(OC)c(O)cc3c1[C@H](C2)NCC3,train,8,0,1,215730 +pos,POS-C016814,COc1cc2c(cc1O)C(=O)[C@@H](C)[C@@H](C)[C@@H]2c1ccc(OC)c(OC)c1,train,8,0,1,319113 +pos,POS-C016815,COc1cc2c(cc1O)C1(Cc3ccc4c(c3C1=O)OCO4)N(C)CC2,train,8,0,1,538169 +pos,POS-C016816,COc1cc2c(cc1O)C1(Cc3ccc4c(c3C1O)OCO4)[N+](C)([O-])CC2,train,5,0,1,285973 +pos,POS-C016818,COc1cc2c(cc1O)C1Cc3ccc(OC)c(O)c3CN1CC2,train,8,0,1,257751 +pos,POS-C016819,COc1cc2c(cc1O)CC1NCCc3cc(OC)c(OC)c-2c31,train,5,0,1,257645 +pos,POS-C016820,COc1cc2c(cc1O)CCN1Cc3c(ccc(OC)c3OC)CC21,train,8,0,1,291274 +pos,POS-C016821,COc1cc2c(cc1O)CCN1Cc3c(ccc(OC)c3OC)C[C@H]21,train,8,0,1,291439 +pos,POS-C016823,COc1cc2c(cc1O)C[C@@H]1NCCc3cc(OC)c(O)c-2c31,train,8,0,1,215751 +pos,POS-C016824,COc1cc2c(cc1O)C[C@H]1c3c(cc(O)c(OC)c3-2)CCN1C,train,8,0,1,257613 +pos,POS-C016825,COc1cc2c(cc1O)C[C@H]1c3c(cc(OC)c(OC)c3-2)CC[N+]1(C)[O-],train,8,0,1,291460 +pos,POS-C016826,COc1cc2c(cc1O)N=C[C@@H]1Cc3ccccc3N1C2=O,train,5,0,1,159618 +pos,POS-C016827,COc1cc2c(cc1O)[C@@H](Cc1ccc(O)c(Oc3ccc(C[C@@H]4c5cc(OC)c(OC)cc5CCN4C)cc3)c1)N(C)CC2,train,4,0,1,555633 +pos,POS-C016829,COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CCC(N4CCN(C)C(=O)C4)CC3)cc1)C(=O)C2,train,12,0,1,417992 +pos,POS-C016831,COc1cc2c(cc1OC)-c1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3,train,8,0,1,321057 +pos,POS-C016833,COc1cc2c(cc1OC)-c1cc3ccc(OC)c(OC)c3c(=O)n1CC2,train,8,0,1,312020 +pos,POS-C016837,COc1cc2c(cc1OC)C(=O)C(CC1CCNCC1)C2,train,16,0,2,191779 +pos,POS-C016838,COc1cc2c(cc1OC)C(=O)NCC2,train,8,0,1,15022 +pos,POS-C016839,COc1cc2c(cc1OC)C(C#N)N(C(=O)c1ccccc1)CC2,train,5,0,1,246378 +pos,POS-C016840,COc1cc2c(cc1OC)C(C#N)N(C(=O)c1ccccc1)N=C2,train,5,0,1,202076 +pos,POS-C016841,COc1cc2c(cc1OC)C(C)N(CCc1ccc(Cl)cc1)CC2,train,8,0,1,539699 +pos,POS-C016842,COc1cc2c(cc1OC)C(C)NCC2,train,8,0,1,30765 +pos,POS-C016845,COc1cc2c(cc1OC)C(NC(=O)CCCn1cccn1)CC2,train,10,0,2,228266 +pos,POS-C016848,COc1cc2c(cc1OC)C(Nc1ccc(I)cc1)=NC1(CCCC1)C2,train,6,0,1,315471 +pos,POS-C016849,COc1cc2c(cc1OC)C(c1ccc(Br)cc1)=NNC(C)C2,train,8,0,1,529470 +pos,POS-C016850,COc1cc2c(cc1OC)C(c1ccc(Cl)cc1)NCC2,train,8,0,1,467720 +pos,POS-C016852,COc1cc2c(cc1OC)C(c1ccc(F)cc1)N(C(=O)N[C@@H](Cc1ccccc1)C(=O)O)CC2,train,5,0,1,496829 +pos,POS-C016853,COc1cc2c(cc1OC)C(c1ccc(N)cc1)=NNC(=O)C2,train,5,0,1,167656 +pos,POS-C016854,COc1cc2c(cc1OC)C(c1ccccc1)N(C(=O)N[C@H](Cc1ccccc1)C(=O)O)CC2,train,5,0,1,392384 +pos,POS-C016855,COc1cc2c(cc1OC)C1=CC(=O)C(CC(C)C)CN1CC2,train,11,0,2,536006 +pos,POS-C016857,COc1cc2c(cc1OC)C1CC(=O)C(CC(C)C)CN1CC2,train,29,0,1,270820 +pos,POS-C016859,COc1cc2c(cc1OC)C1CCCCC1OC2c1cccc(NS(C)(=O)=O)c1,train,3,0,1,342776 +pos,POS-C016861,COc1cc2c(cc1OC)C1Cc3ccc4c(c3CN1CC2)OCO4,train,8,0,1,285932 +pos,POS-C016864,COc1cc2c(cc1OC)CC(=O)N(CCCN(C)CC1Cc3cc(OC)c(OC)cc31)CC2,train,8,0,1,395838 +pos,POS-C016865,COc1cc2c(cc1OC)CC(=O)N(CCCN(C)C[C@H]1Cc3cc(OC)c(OC)cc31)CC2,train,16,0,1,395814 +pos,POS-C016866,COc1cc2c(cc1OC)CCN(C(=O)c1ccnnc1C)CC2,train,8,0,1,221043 +pos,POS-C016867,COc1cc2c(cc1OC)CCN(C(C(=O)O)c1cccnc1)CC2,train,8,0,1,259261 +pos,POS-C016869,COc1cc2c(cc1OC)CN(C(=O)/C=C/c1c(-c3ccccc3)n(C)c3ncccc13)CC2,train,8,0,1,552903 +pos,POS-C016872,COc1cc2c(cc1OC)CN(C(=O)NCc1cn[nH]c1C)CC2,train,8,0,1,188525 +pos,POS-C016873,COc1cc2c(cc1OC)CN(C(=O)N[C@@H](CC(C)C)C(=O)O)CC2,train,5,0,1,235052 +pos,POS-C016874,COc1cc2c(cc1OC)CN(C(=O)Nc1cc(C)nn1C)CC2,train,8,0,1,188416 +pos,POS-C016876,COc1cc2c(cc1OC)CN(C(=O)c1c(Sc3c(Cl)cccc3Cl)cc(C(F)(F)F)[nH]c1=O)C2,train,5,0,1,347779 +pos,POS-C016886,COc1cc2c(cc1OC)CN(Cc1ccc(C#N)cc1F)CC2,train,8,0,1,479002 +pos,POS-C016888,COc1cc2c(cc1OC)CN(Cc1nnc(C)n1C)CC2,train,8,0,1,149131 +pos,POS-C016889,COc1cc2c(cc1OC)CN(S(=O)(=O)c1ccc(OC)c(N3CCN(C(=O)c4ccc(F)cc4C(F)(F)F)CC3)c1)CC2,train,8,0,1,405867 +pos,POS-C016890,COc1cc2c(cc1OC)CN(c1cc(C)nc3ncnn13)CC2,train,8,0,1,177489 +pos,POS-C016892,COc1cc2c(cc1OC)CN(c1ccnc3ccccc13)CC2,train,8,0,1,282319 +pos,POS-C016893,COc1cc2c(cc1OC)CN(c1ccncc1Cl)CC2,train,8,0,1,129508 +pos,POS-C016895,COc1cc2c(cc1OC)CN(c1nc3cnccc3s1)CC2,train,8,0,1,167462 +pos,POS-C016896,COc1cc2c(cc1OC)CN(c1ncc(Cl)cc1F)CC2,train,8,0,1,516616 +pos,POS-C016897,COc1cc2c(cc1OC)CN(c1nccn3c(C)nnc13)CC2,train,8,0,1,177412 +pos,POS-C016898,COc1cc2c(cc1OC)CN(c1nccn3nc(C4CC4)cc13)CC2,train,8,0,1,287664 +pos,POS-C016901,COc1cc2c(cc1OC)N1C(=O)C[C@]34C=CCN5CC[C@@H]2[C@@H](CC3)[C@]514,train,6,0,1,487739 +pos,POS-C016902,COc1cc2c(cc1OC)[C@@H](Cc1ccc(O)c(Oc3cc4c(cc3OC)CCN(C)[C@@H]4Cc3ccc(O)cc3)c1)N(C)CC2,train,16,0,2,555628 +pos,POS-C016903,COc1cc2c(cc1OC)[C@@H](Cc1ccc(O)cc1)N(C)CC2,train,8,0,1,535309 +pos,POS-C016904,COc1cc2c(cc1OC)[C@@H](Cc1ccc(Oc3cc(C[C@@H]4c5cc(OC)c(OC)cc5CCN4C)ccc3O)cc1)N(C)CC2,train,4,0,1,417916 +pos,POS-C016905,COc1cc2c(cc1OC)[C@@H]1C(=O)c3ccc4c(c3O[C@@H]1CO2)C=CC(C)(C)O4,train,5,0,1,351710 +pos,POS-C016908,COc1cc2c(cc1OC)[C@@H]1Cc3ccc(OC)c(OC)c3C[N@@+]1([O-])CC2,train,8,0,1,321133 +pos,POS-C016911,COc1cc2c(cc1OC)[C@H]1CC(=O)[C@H](CC(C)C)CN1CC2,train,8,0,1,270838 +pos,POS-C016912,COc1cc2c(cc1OC)[C@H]1C[C@@H](O)[C@H](CC(C)C)CN1CC2,train,8,0,1,272203 +pos,POS-C016913,COc1cc2c(cc1OC)[C@H]1C[C@@H](OC(=O)[C@@H](N)C(C)C)[C@H](CC(C)C)CN1CC2,train,12,0,1,372601 +pos,POS-C016914,COc1cc2c(cc1OC)[C@H]1Cc3ccc(OC)c(OC)c3CN1CC2,train,8,0,1,321065 +pos,POS-C016917,COc1cc2c(oc(=O)c3cc(C)cc(OC)c32)c2c(C3OC(C)C(O)C(C)(O)C3O)ccc(O)c12,train,5,0,1,552152 +pos,POS-C016918,COc1cc2c3c(c1O)-c1ccccc1C[C@@H]3N(C)CC2,train,8,0,1,215381 +pos,POS-C016919,COc1cc2c3c(c1OC)-c1c(ccc(O)c1OC)C[C@@H]3N(C)CC2,train,8,0,1,291311 +pos,POS-C016920,COc1cc2c3c(c1OC)-c1c(ccc(O)c1OC)C[C@@H]3NCC2,train,8,0,1,257637 +pos,POS-C016921,COc1cc2c3c(c1OC)-c1ccccc1C[C@H]3N(C)CC2,train,5,0,1,479760 +pos,POS-C016923,COc1cc2c3c(cc4ccccc4c3c1O)NC2=O,train,8,0,1,116753 +pos,POS-C016924,COc1cc2c3cc1Oc1c(OC)c(OC)cc4c1[C@@H](Cc1ccc(O)c(c1)Oc1ccc(cc1)C[C@@H]3N(C)CC2)N(C)CC4,train,14,0,1,499274 +pos,POS-C016925,COc1cc2cc(C(=O)CCC(=O)O)sc2cc1OC,train,5,0,1,62488 +pos,POS-C016926,COc1cc2cc(C(=O)N3C[C@@H](CCl)c4c3cc(O)c3ccccc43)[nH]c2c(OC)c1OC,train,5,0,1,374842 +pos,POS-C016929,COc1cc2cc(Oc3ccc4ccc(=O)oc4c3)c(=O)oc2cc1O,train,5,0,1,238802 +pos,POS-C016932,COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)C(C)C)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2,train,5,0,1,411413 +pos,POS-C016933,COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCC(C)(C)S)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2,train,5,0,1,418300 +pos,POS-C016934,COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(C)=O)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2,train,13,0,1,555161 +pos,POS-C016935,COc1cc2ccc(=O)oc2c(CC=C(C)C)c1O,train,5,0,1,94718 +pos,POS-C016936,COc1cc2ccc(=O)oc2c(O)c1O,train,8,0,1,8717 +pos,POS-C016937,COc1cc2ccc(=O)oc2c(O)c1OC,train,8,0,1,11024 +pos,POS-C016938,COc1cc2ccc(=O)oc2c(OC)c1O,train,13,0,1,11006 +pos,POS-C016939,COc1cc2ccc(=O)oc2c(OC)c1OC,train,8,0,1,505459 +pos,POS-C016941,COc1cc2ccc(=O)oc2cc1OC,train,5,0,1,504021 +pos,POS-C016943,COc1cc2ccc(=O)oc2cc1O[C@@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,train,5,0,1,322434 +pos,POS-C016944,COc1cc2ccc(=O)oc2cc1O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1OC(C)=O,train,8,0,1,370717 +pos,POS-C016946,COc1cc2ccc(C(=O)O)nc2cc1OC,train,8,0,1,23301 +pos,POS-C016947,COc1cc2ccccc2c(=O)c2cc(Br)sc12,train,10,0,2,80410 +pos,POS-C016950,COc1cc2ccccc2cc1C(=O)Nc1cccc2ncccc12,train,8,0,1,303639 +pos,POS-C016951,COc1cc2ccccc2cc1C(=O)Nc1onc2c1CCCC2,train,5,0,1,246243 +pos,POS-C016952,COc1cc2ccccc2cc1C(=O)O,train,5,0,1,22064 +pos,POS-C016953,COc1cc2ccccc2cc1C(=O)Oc1ccc(C)c(C)c1,train,5,0,1,278759 +pos,POS-C016954,COc1cc2nc(-c3cc(F)ccc3O)nc(N[C@@H]3CNC[C@H]3C(C)(C)O)c2cc1OC,train,5,0,1,492764 +pos,POS-C016957,COc1cc2nc(C)sc2cc1NC(=O)N1CCCC1CN1CCOCC1,train,5,0,1,269310 +pos,POS-C016958,COc1cc2nc(C3CC3)nc(N3CCN(c4ccccc4OC)CC3)c2cc1OC,train,6,0,1,549356 +pos,POS-C016959,COc1cc2nc(CN3CCCC(n4ccnc4)C3)[nH]c(=O)c2cc1OC,train,8,0,1,262970 +pos,POS-C016961,COc1cc2nc(N3CCCC3)nc(NCCCCCN3CCCC3)c2cc1OC,train,5,0,1,360944 +pos,POS-C016962,COc1cc2nc(N3CCCN(C)CC3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC,train,8,0,1,400752 +pos,POS-C016963,COc1cc2nc(N3CCN(C(=O)C4CCCO4)CC3)nc(N)c2cc1OC,train,13,0,1,267776 +pos,POS-C016964,COc1cc2nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc(N)c2cc1OC,train,13,0,1,492480 +pos,POS-C016966,COc1cc2nc(N3CCN(C(=O)[C@@H]4CCCO4)CC3)nc(N)c2cc1OC,train,14,0,1,267792 +pos,POS-C016969,COc1cc2nc(NC(=O)CN3C(=O)NC(C)(c4ccc(F)cc4)C3=O)[nH]c2cc1OC,train,8,0,1,308332 +pos,POS-C016973,COc1cc2ncc(-c3nnnn3-c3ccccc3)c(C)c2cc1OC,train,8,0,1,244080 +pos,POS-C016974,COc1cc2ncc(C#N)c(N3CCC(C(=O)Nc4cccc(Cl)c4)CC3)c2cc1OC,train,5,0,1,364370 +pos,POS-C016975,COc1cc2nccc(N3CC(N4CC5CCCC5C4)C3)c2cc1OC,train,8,0,1,322885 +pos,POS-C016976,COc1cc2nccc(N3CCC(CO)CC3)c2cc1OC,train,5,0,1,186885 +pos,POS-C016978,COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1OC,train,26,0,1,397694 +pos,POS-C016982,COc1cc2nccc(Oc3ccc(NC(=O)Nc4ccc(F)cc4F)c(F)c3)c2cc1OC,train,7,0,1,548451 +pos,POS-C016983,COc1cc2nccc(Oc3ccc(NC(=O)c4cc5c(n(-c6ccccc6)c4=O)CCCC5=O)nc3)c2cc1OC,train,7,0,1,410156 +pos,POS-C016986,COc1cc2ncn(-c3cc(OCc4ccccc4S(C)(=O)=O)c(C#N)s3)c2cc1OC,train,5,0,1,330703 +pos,POS-C016987,COc1cc2ncn(CC(=O)NCCn3nc(C)cc3C)c(=O)c2cc1OC,train,8,0,1,263069 +pos,POS-C016988,COc1cc2ncn(CC(=O)N[C@H](C(=O)NCCc3ccc(O)cc3)C(C)C)c(=O)c2cc1OC,train,8,0,1,380147 +pos,POS-C016989,COc1cc2ncn(CC(=O)N[C@H](C(=O)NCCc3ccccc3)C(C)C)c(=O)c2cc1OC,train,8,0,1,380095 +pos,POS-C016990,COc1cc2ncnc(-n3nc(-c4ccccn4)nc3N)c2cc1OC,train,5,0,1,162926 +pos,POS-C016991,COc1cc2ncnc(N(C)c3cccc(Br)c3)c2cc1OC,train,6,0,1,163143 +pos,POS-C016992,COc1cc2ncnc(N3CCC(COc4ccncc4Cl)CC3)c2cc1OC,train,5,0,1,315122 +pos,POS-C016993,COc1cc2ncnc(N3CCCN(C)CC3)c2cc1Cl,train,5,0,1,102046 +pos,POS-C016994,COc1cc2ncnc(N3CCN(CCO)CC3)c2cc1OC,train,7,0,1,149417 +pos,POS-C016995,COc1cc2ncnc(N3CCc4sccc4C3)c2cc1OC,train,15,0,2,167249 +pos,POS-C016996,COc1cc2ncnc(Nc3cc(Br)c(O)c(Br)c3)c2cc1OC,train,4,0,1,118208 +pos,POS-C016997,COc1cc2ncnc(Nc3ccc(Cl)cc3F)c2cc1OC,train,18,0,1,515610 +pos,POS-C016998,COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCCCC1,train,9,0,1,366066 +pos,POS-C016999,COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1O,train,5,0,1,82184 +pos,POS-C017002,COc1cc2ncnc(Nc3ccc(O)c(Br)c3)c2cc1OC,train,6,0,1,461397 +pos,POS-C017003,COc1cc2ncnc(Nc3ccc(O)cc3)c2cc1OC,train,7,0,1,124334 +pos,POS-C017004,COc1cc2ncnc(Nc3ccc(Oc4ccccc4)cc3)c2cc1OC,train,6,0,1,330508 +pos,POS-C017005,COc1cc2ncnc(Nc3ccc(Oc4ccccc4)cc3C)c2cc1OC,train,6,0,1,349932 +pos,POS-C017006,COc1cc2ncnc(Nc3cccc(Br)c3)c2cc1OC,train,10,0,1,119758 +pos,POS-C017007,COc1cc2ncnc(Nc3cccc(Cl)c3)c2cc1OC,train,5,0,1,515841 +pos,POS-C017009,COc1cc2ncnc(Nc3cccc(O)c3)c2cc1OC,train,6,0,1,124341 +pos,POS-C017010,COc1cc2ncnc(Nc3ccccc3)c2cc1OC,train,7,0,1,123988 +pos,POS-C017011,COc1cc2ncnc(Oc3ccc(CC(=O)Nc4cnn(C(C)C)c4)cc3)c2cc1OC,train,5,0,1,366752 +pos,POS-C017012,COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C(F)(F)F)on4)c3)c2cc1OC,train,8,0,1,548693 +pos,POS-C017013,COc1cc2nnc(C(N)=O)c(Nc3ccc(C)cc3F)c2cc1N1CCN(CCO)CC1,train,5,0,1,356791 +pos,POS-C017015,COc1cc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c(O)c1OC,train,8,0,1,160717 +pos,POS-C017017,COc1cc2oc(-c3ccc(O)cc3)cc(=O)c2c(O)c1OC,train,8,0,1,160549 +pos,POS-C017018,COc1cc2oc(-c3ccc(O)cc3)cc(=O)c2c(O)c1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,train,5,0,1,489985 +pos,POS-C017019,COc1cc2oc(-c3ccc(O)cc3)cc(=O)c2c(O)c1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,train,5,0,1,399395 +pos,POS-C017020,COc1cc2oc(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)cc(=O)c2c(O)c1OC,train,8,0,1,547101 +pos,POS-C017021,COc1cc2oc(-c3ccccc3)cc(=O)c2c(O)c1O,train,7,0,1,118053 +pos,POS-C017022,COc1cc2oc(-c3ccccc3)cc(=O)c2c(O)c1OC,train,8,0,1,522091 +pos,POS-C017023,COc1cc2oc(-c3ccccc3)cc(=O)c2c(OC)c1OC,train,8,0,1,528215 +pos,POS-C017024,COc1cc2oc(=O)c(CC(=O)NC3C=CS(=O)(=O)C3)c(C)c2cc1Cl,train,5,0,1,466384 +pos,POS-C017025,COc1cc2oc(=O)c(CC(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)c(C)c2cc1OC,train,8,0,1,375903 +pos,POS-C017026,COc1cc2oc(=O)cc(-c3ccccc3)c2cc1O,train,5,0,1,117913 +pos,POS-C017027,COc1cc2oc(=O)cc(C)c2cc1CCC(=O)N[C@@H](CCCNC(N)=O)C(=O)O,train,5,0,1,295278 +pos,POS-C017028,COc1cc2oc(=O)ccc2c(OC)c1CC=C(C)C,train,8,0,1,462850 +pos,POS-C017029,COc1cc2oc(=O)ccc2c(OC)c1C[C@@H](O)C(C)(C)O,train,6,0,1,144564 +pos,POS-C017030,COc1cc2oc(=O)ccc2c(OC)c1C[C@@H](O)C(C)(C)OC,train,8,0,1,526043 +pos,POS-C017032,COc1cc2oc(=O)ccc2cc1C(O)C(OC(=O)C=C(C)C)C(C)(C)O,train,8,0,1,294128 +pos,POS-C017034,COc1cc2oc(=O)ccc2cc1C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(O)C(C)(C)O,train,5,0,1,324802 +pos,POS-C017035,COc1cc2oc(=O)ccc2cc1CC=C(C)C,train,5,0,1,94660 +pos,POS-C017036,COc1cc2oc3c(c(=O)c2c(C(=O)O)c1O)COC(C)=C3,train,5,0,1,512293 +pos,POS-C017037,COc1cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c(CC=C(C)C)c1OC,train,8,0,1,550587 +pos,POS-C017038,COc1cc2occ(-c3ccc(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(O)C4O)c(O)c3)c(=O)c2c(OC)c1O,train,7,0,1,403322 +pos,POS-C017040,COc1cc2sc(NC(=S)NC(=O)c3cc4ccccc4o3)nc2cc1Cl,train,5,0,1,527099 +pos,POS-C017041,COc1cc[nH]c(=O)c1C#N,train,5,0,1,501388 +pos,POS-C017042,COc1cc[nH]c(=O)c1C(=O)Nc1cc(C2CC3CCC2C3)[nH]n1,train,16,0,1,469254 +pos,POS-C017043,COc1cc[nH]c(=O)c1C(=O)O,train,5,0,1,433621 +pos,POS-C017044,COc1ccc(-c2[nH]ncc2C(=O)NCCn2cccc2)cc1,train,5,0,1,172196 +pos,POS-C017045,COc1ccc(-c2[nH]ncc2CN2C[C@@H](CN)[C@H](c3ccccc3)C2)cc1,train,8,0,1,545924 +pos,POS-C017047,COc1ccc(-c2c(-c3ccc(O)cc3O)n[nH]c2C)cc1,train,5,0,1,164769 +pos,POS-C017048,COc1ccc(-c2c(C#N)c(N)nc3c2CCCCC3)cc1COCC(F)(F)F,train,6,0,1,312579 +pos,POS-C017050,COc1ccc(-c2c(C(=O)NC3CC3)nc3ccccn23)cc1,train,7,0,1,206966 +pos,POS-C017051,COc1ccc(-c2c(C)nn3c(C(F)(F)F)cc(C)nc23)c(F)c1F,train,4,0,1,117368 +pos,POS-C017054,COc1ccc(-c2c(C)noc2NC(C)=O)cc1S(=O)(=O)N1CCc2ccccc21,train,5,0,1,311454 +pos,POS-C017055,COc1ccc(-c2c(C)noc2NC(C)=O)cc1S(=O)(=O)NC(C)(C)C,train,8,0,1,190624 +pos,POS-C017056,COc1ccc(-c2c(C)noc2NC(C)=O)cc1S(=O)(=O)NCCC1=CCCCC1,train,5,0,1,323245 +pos,POS-C017057,COc1ccc(-c2c(C)sc(=NC(=O)c3ccccc3)n2-c2cnc(SC)nc2)cc1,train,5,0,1,349348 +pos,POS-C017058,COc1ccc(-c2c(NC(=O)CN3CCC(C)CC3)oc3ccccc3c2=O)cc1OC,train,8,0,1,378788 +pos,POS-C017059,COc1ccc(-c2c(NC(=O)c3cccs3)n(-c3ccccc3)nc(C)c2=O)cc1,train,8,0,1,348611 +pos,POS-C017060,COc1ccc(-c2c[nH]c3nccc(-c4ccsc4)c23)c(OC)c1,train,8,0,1,241568 +pos,POS-C017061,COc1ccc(-c2cc(=O)c3c(O)c(O)c(O)cc3o2)cc1,train,8,0,1,461090 +pos,POS-C017062,COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O)c(OC)c3o2)cc1,train,16,0,1,205319 +pos,POS-C017063,COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O)cc3o2)cc1,train,8,0,1,160636 +pos,POS-C017065,COc1ccc(-c2cc(=O)c3c(O)c(OC)c(OC)c(OC)c3o2)cc1,train,8,0,1,247892 +pos,POS-C017066,COc1ccc(-c2cc(=O)c3c(O)c(OC)c(OC)c(OC)c3o2)cc1OC,train,4,0,1,538563 +pos,POS-C017067,COc1ccc(-c2cc(=O)c3c(O)c(OC)c(OC)cc3o2)cc1,train,8,0,1,205248 +pos,POS-C017068,COc1ccc(-c2cc(=O)c3c(O)c(OC)c(OC)cc3o2)cc1O,train,5,0,1,205327 +pos,POS-C017069,COc1ccc(-c2cc(=O)c3c(O)c(OC)c(OC)cc3o2)cc1OC,train,8,0,1,247905 +pos,POS-C017072,COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)cc3o2)cc1,train,8,0,1,403276 +pos,POS-C017075,COc1ccc(-c2cc(=O)c3c(O)cc(O)c(-c4cc(-c5cc(=O)c6c(O)cc(O)cc6o5)ccc4OC)c3o2)cc1,train,4,0,1,410068 +pos,POS-C017076,COc1ccc(-c2cc(=O)c3c(O)cc(O)c(-c4cc(-c5cc(=O)c6c(O)cc(OC)cc6o5)ccc4OC)c3o2)cc1,train,4,0,1,412215 +pos,POS-C017077,COc1ccc(-c2cc(=O)c3c(O)cc(O)c(C4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)c3o2)cc1,train,8,0,1,399324 +pos,POS-C017079,COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1-c1c(O)cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc12,train,5,0,1,408134 +pos,POS-C017080,COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1OC,train,5,0,1,160544 +pos,POS-C017081,COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1,train,5,0,1,489870 +pos,POS-C017082,COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1O,train,5,0,1,334970 +pos,POS-C017084,COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](COC(C)=O)[C@@H](O)[C@@H](O)[C@H]4O)c(O)c3o2)cc1,train,5,0,1,406394 +pos,POS-C017088,COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2)cc1,train,8,0,1,482467 +pos,POS-C017089,COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2)cc1O,train,8,0,1,538607 +pos,POS-C017090,COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2)cc1OC,train,5,0,1,542358 +pos,POS-C017091,COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)cc1,train,16,0,1,247791 +pos,POS-C017093,COc1ccc(-c2cc(=O)c3c(OC)cc(OC)c(OC)c3o2)cc1,train,8,0,1,247806 +pos,POS-C017094,COc1ccc(-c2cc(=O)c3c(OC)cc(OC)c(OC)c3o2)cc1OC,train,8,0,1,482459 +pos,POS-C017095,COc1ccc(-c2cc(=O)c3c(OC)cc(OC)cc3o2)cc1,train,5,0,1,528169 +pos,POS-C017096,COc1ccc(-c2cc(=O)c3ccc(O)cc3o2)cc1,train,6,0,1,117923 +pos,POS-C017097,COc1ccc(-c2cc(=O)c3ccccc3o2)cc1,train,7,0,1,460927 +pos,POS-C017098,COc1ccc(-c2cc(=O)c3ccccc3o2)cc1OC,train,8,0,1,160517 +pos,POS-C017099,COc1ccc(-c2cc(=O)n(CC(=O)Nc3cccc(C)n3)cn2)cc1,train,8,0,1,247278 +pos,POS-C017100,COc1ccc(-c2cc(=O)n(CCN3CCCCC3)cn2)cc1,train,8,0,1,227629 +pos,POS-C017102,COc1ccc(-c2cc(C(=O)N/N=C(\C)c3ccc(C)o3)c3ccccc3n2)c(OC)c1,train,8,0,1,375106 +pos,POS-C017103,COc1ccc(-c2cc(C(=O)N3CCN(C(=O)c4cccc(O)c4)CC3)sc2C)cc1,train,5,0,1,365515 +pos,POS-C017104,COc1ccc(-c2cc(C(=O)N3CCOCC3)c3c(C)nn(C4CCS(=O)(=O)C4)c3n2)cc1,train,5,0,1,547392 +pos,POS-C017105,COc1ccc(-c2cc(C(=O)N[C@@H](CCSC)C(=O)O)c3ccccc3n2)cc1OC,train,4,0,1,492258 +pos,POS-C017106,COc1ccc(-c2cc(C(=O)Nc3ccccn3)n(C)n2)cc1,train,8,0,1,467027 +pos,POS-C017108,COc1ccc(-c2cc(C(F)(F)F)n3nc(-c4cccs4)cc3n2)cc1OC,train,5,0,1,477666 +pos,POS-C017112,COc1ccc(-c2cc(CC(=O)NCc3cccs3)no2)cc1,train,8,0,1,466628 +pos,POS-C017113,COc1ccc(-c2cc(CNC(=O)c3ccncc3)no2)cc1,train,5,0,1,466203 +pos,POS-C017114,COc1ccc(-c2cc(COC(=O)c3ccco3)no2)cc1OC,train,5,0,1,163047 +pos,POS-C017115,COc1ccc(-c2cc(N3CCC(C(=O)Nc4cc(Cl)ccc4C#N)CC3)ncn2)cc1,train,6,0,1,363484 +pos,POS-C017116,COc1ccc(-c2cc(N3CCCC(C(=O)O)C3)ncn2)cc1,train,8,0,1,175737 +pos,POS-C017118,COc1ccc(-c2cc3c(=O)[nH]c4ccccc4c3nn2)cc1,train,5,0,1,199195 +pos,POS-C017119,COc1ccc(-c2cc3c(=O)n(CC(=O)N4CCN(c5ccccn5)CC4)ncn3n2)cc1,train,5,0,1,352931 +pos,POS-C017120,COc1ccc(-c2cc3c(=O)n(CC(=O)Nc4cc(Cl)ccc4OC)ccn3n2)cc1,train,5,0,1,329981 +pos,POS-C017121,COc1ccc(-c2cc3c(C)nc(N)nc3n(C3CCC(OCCO)CC3)c2=O)cn1,train,24,0,1,342533 +pos,POS-C017122,COc1ccc(-c2cc3c4nnc(CCC(=O)N5CCCC5)n4ccn3n2)cc1,train,5,0,1,314242 +pos,POS-C017124,COc1ccc(-c2cc3n(n2)CCCN(C(=O)Cc2cccs2)C3)cc1OC,train,8,0,1,315788 +pos,POS-C017125,COc1ccc(-c2cc3nc(C)cc(N4CCN(c5ccccn5)CC4)n3n2)cc1OC,train,8,0,1,367540 +pos,POS-C017127,COc1ccc(-c2cc3nc4c(c(=O)n3[nH]2)CCN(C(=O)Nc2ccc(C)cc2C)C4)cc1,train,5,0,1,376845 +pos,POS-C017129,COc1ccc(-c2cc3nc4c(c(=O)n3[nH]2)CN(C(=O)CC(C)C)CC4)cc1,train,5,0,1,318434 +pos,POS-C017130,COc1ccc(-c2cc3nc4c(c(=O)n3[nH]2)CN(C(=O)NCc2cccc(F)c2)CC4)cc1,train,8,0,1,363636 +pos,POS-C017131,COc1ccc(-c2cc3nc4c(c(=O)n3[nH]2)CN(C(=O)c2n[nH]c3c2CCCC3)CC4)cc1,train,5,0,1,493796 +pos,POS-C017132,COc1ccc(-c2cc3nc4c(c(=O)n3[nH]2)CN(S(=O)(=O)c2ccccc2)CC4)cc1,train,8,0,1,332010 +pos,POS-C017133,COc1ccc(-c2cc3nccn3c(Nc3ncccc3C(N)=O)n2)cc1OC,train,8,0,1,278604 +pos,POS-C017134,COc1ccc(-c2cc3nccn3c(Nc3ncccc3CO)n2)cc1OC,train,13,0,2,280623 +pos,POS-C017135,COc1ccc(-c2cc3ncnc(NNC(=S)NCC4CCCO4)c3s2)cc1,train,8,0,1,257308 +pos,POS-C017136,COc1ccc(-c2ccc(/C=N/NC(=O)CNc3ccccc3)o2)cc1Cl,train,9,0,1,537624 +pos,POS-C017137,COc1ccc(-c2ccc(=N)n(CCCC(=O)O)n2)cc1,train,8,0,1,96621 +pos,POS-C017138,COc1ccc(-c2ccc(=O)n(CC(=O)N[C@@H](Cc3ccccc3)C(=O)O)n2)cc1OC,train,7,0,1,352586 +pos,POS-C017139,COc1ccc(-c2ccc(=O)n(CCCC(=O)Nc3ccc(F)c(C(F)(F)F)c3)n2)cc1,train,8,0,1,544652 +pos,POS-C017140,COc1ccc(-c2ccc(=O)n(CCCC(=O)Nc3cccc(Cl)c3C)n2)cc1OC,train,5,0,1,353182 +pos,POS-C017142,COc1ccc(-c2ccc(=O)n(CCNC(=O)Nc3ccccc3Cl)n2)cc1OC,train,5,0,1,310345 +pos,POS-C017144,COc1ccc(-c2ccc(=O)n(CCNS(=O)(=O)c3cc(C)c(OC)c(C)c3C)n2)cc1,train,8,0,1,356988 +pos,POS-C017145,COc1ccc(-c2ccc(C(=O)NCCC3(O)CCC3)c(F)c2)c(F)c1,train,8,0,1,284212 +pos,POS-C017146,COc1ccc(-c2ccc(C(=O)O)o2)c(NC(=S)NC(=O)c2ccccc2C)c1,train,5,0,1,485844 +pos,POS-C017147,COc1ccc(-c2ccc(C)c(NS(=O)(=O)c3ccc(OC)c(F)c3)c2)nn1,train,6,0,1,245739 +pos,POS-C017148,COc1ccc(-c2ccc(CNCC3CCCO3)o2)cc1Cl,train,8,0,1,178767 +pos,POS-C017149,COc1ccc(-c2ccc(CNc3n[nH]c(C)n3)o2)cc1Cl,train,5,0,1,89535 +pos,POS-C017151,COc1ccc(-c2ccc(N3CCN(C(=O)Nc4cc(OC)cc(OC)c4)CC3)nn2)cc1,train,8,0,1,549220 +pos,POS-C017153,COc1ccc(-c2ccc(S(=O)(=O)N3CC(Oc4cc(C)n(C)c(=O)c4)C3)cc2)cc1,train,5,0,1,492286 +pos,POS-C017154,COc1ccc(-c2ccc(S(=O)(=O)N3CC(S(=O)(=O)Cc4ccco4)C3)cc2)cc1,train,8,0,1,312040 +pos,POS-C017155,COc1ccc(-c2ccc(SCc3ccccc3C)nn2)cc1,train,8,0,1,478535 +pos,POS-C017156,COc1ccc(-c2ccc3c(N4CCOCC4)nc(N4C[C@@H](C)O[C@@H](C)C4)nc3n2)cc1CO,train,6,0,1,380926 +pos,POS-C017157,COc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)cc1CO,train,6,0,1,380937 +pos,POS-C017158,COc1ccc(-c2ccc3nc(N4CCC(C(=O)N5CCOCC5)CC4)sc3n2)cc1,train,5,0,1,492639 +pos,POS-C017162,COc1ccc(-c2ccccc2C)c(C(=O)N2C[C@H](CC(N)=O)[C@@H](O)C2)c1,train,5,0,1,317715 +pos,POS-C017163,COc1ccc(-c2cccnc2)cc1NC(=O)C1(C(F)(F)F)CC1,train,8,0,1,161692 +pos,POS-C017165,COc1ccc(-c2ccnc(N3CCC(N)CC3)n2)cc1,train,8,0,1,143274 +pos,POS-C017166,COc1ccc(-c2ccnc3c(OC)ccc(N)c23)cc1OC,train,8,0,1,210297 +pos,POS-C017167,COc1ccc(-c2ccnc3cc(C(=O)Nc4ccc5c(c4)OCO5)nn23)cc1OC,train,8,0,1,329526 +pos,POS-C017168,COc1ccc(-c2ccnn2-c2ccc(SCC(N)=O)nn2)cc1,train,8,0,1,124721 +pos,POS-C017169,COc1ccc(-c2cn(CC(=O)NC3CCCCCC3)nn2)cn1,train,8,0,1,191182 +pos,POS-C017170,COc1ccc(-c2cn(CC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)c(=O)cn2)cc1,train,5,0,1,364058 +pos,POS-C017171,COc1ccc(-c2cn(Cc3[nH]ncc3C)nn2)cc1OC,train,5,0,1,97362 +pos,POS-C017172,COc1ccc(-c2cn3c(C)c(C(=O)N4CCc5ccccc54)sc3n2)cc1,train,8,0,1,330486 +pos,POS-C017174,COc1ccc(-c2cn3c4c(=O)n(C)c(=O)n(C)c4nc3n2-c2cccc3c2OCCO3)cc1,train,4,0,1,363313 +pos,POS-C017175,COc1ccc(-c2cn3c4ccccc4nc3n2CCCO)cc1,train,6,0,1,249295 +pos,POS-C017179,COc1ccc(-c2cnc(SCCNC(=O)C(C)(C)C)[nH]2)cc1,train,8,0,1,189822 +pos,POS-C017180,COc1ccc(-c2cnc3c(-c4cccc5ncccc45)cnn3c2)cc1,train,5,0,1,328397 +pos,POS-C017181,COc1ccc(-c2cnc3ccc(NCc4ccc(S(N)(=O)=O)cc4)nn23)cc1OC,train,6,0,1,311718 +pos,POS-C017182,COc1ccc(-c2cncc(C(=O)NCC3CCS(=O)(=O)CC3)c2)cc1,train,5,0,1,479845 +pos,POS-C017183,COc1ccc(-c2cncc(C(=O)O)c2)cc1,train,8,0,1,37489 +pos,POS-C017184,COc1ccc(-c2cncnc2-c2ccc(OC)cc2O)cc1,train,5,0,1,204174 +pos,POS-C017185,COc1ccc(-c2cnn3c(N)c(-c4ccccc4)c(NC4CC(C)(C)N(C)C(C)(C)C4)nc23)cc1OC,train,8,0,1,406692 +pos,POS-C017186,COc1ccc(-c2coc3c(OC)c(OC)cc(OC4OC(CO)C(O)C(O)C4OC4OCC(O)C(O)C4O)c3c2=O)cc1,train,8,0,1,403284 +pos,POS-C017187,COc1ccc(-c2coc3c(OC)c(O[C@@H]4O[C@H](CO[C@@H]5OC[C@](O)(CO)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)ccc3c2=O)cc1,train,8,0,1,399332 +pos,POS-C017188,COc1ccc(-c2coc3c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)ccc3c2=O)cc1,train,6,0,1,335234 +pos,POS-C017189,COc1ccc(-c2coc3cc(O)c(OC)c(O)c3c2=O)cc1,train,8,0,1,160667 +pos,POS-C017190,COc1ccc(-c2coc3cc(O)c(OC)c(O)c3c2=O)cc1O,train,8,0,1,160766 +pos,POS-C017191,COc1ccc(-c2coc3cc(O)c(OC)cc3c2=O)cc1O,train,8,0,1,160561 +pos,POS-C017192,COc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1,train,5,0,1,118019 +pos,POS-C017193,COc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1O,train,8,0,1,461119 +pos,POS-C017194,COc1ccc(-c2coc3cc(O)cc(OC)c3c2=O)cc1OC,train,13,0,2,205264 +pos,POS-C017196,COc1ccc(-c2coc3cc(O)ccc3c2=O)cc1O,train,8,0,1,117991 +pos,POS-C017197,COc1ccc(-c2coc3cc(O)ccc3c2=O)cc1S(=O)(=O)O,train,5,0,1,118191 +pos,POS-C017198,COc1ccc(-c2coc3cc(OC)c(OC)cc3c2=O)cc1,train,6,0,1,528209 +pos,POS-C017199,COc1ccc(-c2coc3cc(OC)cc(O)c3c2=O)cc1,train,6,0,1,522104 +pos,POS-C017200,COc1ccc(-c2coc3cc(OC)ccc3c2=O)cc1,train,5,0,1,160525 +pos,POS-C017201,COc1ccc(-c2coc3cc(OC4OC(CO)C(O)C(O)C4O[C@H]4OC[C@](O)(CO)[C@H]4O)ccc3c2=O)cc1,train,8,0,1,393360 +pos,POS-C017202,COc1ccc(-c2coc3cc(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O)cc(O)c3c2=O)cc1,train,8,0,1,399340 +pos,POS-C017203,COc1ccc(-c2coc3cc(OCCN4CCN(C)CC4)ccc3c2=O)cc1OC,train,8,0,1,368827 +pos,POS-C017204,COc1ccc(-c2coc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3c2=O)cc1,train,13,0,1,335204 +pos,POS-C017205,COc1ccc(-c2coc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3c2=O)cc1O,train,4,0,1,489875 +pos,POS-C017206,COc1ccc(-c2coc3cc(O[C@@H]4O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]4O)ccc3c2=O)cc1,train,8,0,1,376237 +pos,POS-C017207,COc1ccc(-c2coc3cc(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c(O)c3c2=O)cc1,train,8,0,1,399503 +pos,POS-C017208,COc1ccc(-c2coc3cc(O[C@@H]4O[C@H](CO[C@@H]5OC[C@](O)(CO)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)c(OC)cc3c2=O)cc1,train,5,0,1,399348 +pos,POS-C017209,COc1ccc(-c2coc3cc(O[C@@H]4O[C@H](CO[C@@H]5OC[C@](O)(CO)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)ccc3c2=O)cc1,train,4,0,1,393384 +pos,POS-C017210,COc1ccc(-c2csc(N3C(=O)CNC3=S)n2)cc1,train,8,0,1,37182 +pos,POS-C017211,COc1ccc(-c2csc(NC(=O)Nc3ccccc3)n2)cc1,train,8,0,1,162266 +pos,POS-C017212,COc1ccc(-c2csc(NC(=O)[C@H](Cc3c[nH]c4ccccc34)NS(=O)(=O)c3ccc(C)cc3)n2)cc1,train,8,0,1,398137 +pos,POS-C017213,COc1ccc(-c2csc(NC(=O)[C@H]3CCCCN3S(=O)(=O)c3ccc(C)cc3)n2)cc1,train,5,0,1,355009 +pos,POS-C017215,COc1ccc(-c2csc3[nH]c(=S)n(-c4ccccc4)c(=O)c23)cc1,train,5,0,1,239457 +pos,POS-C017218,COc1ccc(-c2n[nH]c(=S)n2Cc2ccccc2)cc1OC,train,5,0,1,167515 +pos,POS-C017220,COc1ccc(-c2n[nH]c(C)c2CC(=O)NCCc2c[nH]c3ccc(OC)cc23)cc1,train,8,0,1,367353 +pos,POS-C017221,COc1ccc(-c2n[nH]c(C)c2CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1,train,8,0,1,365735 +pos,POS-C017223,COc1ccc(-c2nc(=S)c3c(n2CCO)CCCC3)cc1,train,15,0,2,524426 +pos,POS-C017224,COc1ccc(-c2nc(C(=O)N3CC[S+]([O-])CC3)cs2)cc1,train,5,0,1,93598 +pos,POS-C017225,COc1ccc(-c2nc(C)c(C(=O)N(C)C3CCC(NC(C)=O)CC3)s2)c(F)c1,train,8,0,1,321439 +pos,POS-C017226,COc1ccc(-c2nc(C)c(C(=O)N[C@@H](CC(C)C)C(=O)O)s2)cc1OC,train,8,0,1,264546 +pos,POS-C017227,COc1ccc(-c2nc(C)c(C(=O)O)s2)cc1,train,8,0,1,23280 +pos,POS-C017231,COc1ccc(-c2nc(C)nn2C2CCCC2)cc1,train,8,0,1,459061 +pos,POS-C017232,COc1ccc(-c2nc(C3(S(C)(=O)=O)CCCC3)no2)cc1OC,train,5,0,1,143131 +pos,POS-C017233,COc1ccc(-c2nc(CC(=O)N[C@@H](CC(C)C)C(=O)O)cs2)cc1OC,train,8,0,1,264538 +pos,POS-C017234,COc1ccc(-c2nc(CC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)cs2)cc1,train,8,0,1,350077 +pos,POS-C017235,COc1ccc(-c2nc(CC(=O)N[C@@H](Cc3ccccc3)C(=O)O)cs2)cc1OC,train,5,0,1,334351 +pos,POS-C017236,COc1ccc(-c2nc(CCNC(=O)c3cccc(S(C)(=O)=O)c3)co2)cc1,train,8,0,1,282701 +pos,POS-C017237,COc1ccc(-c2nc(CCNC(=O)c3sc(C)nc3C)co2)cc1,train,8,0,1,529602 +pos,POS-C017239,COc1ccc(-c2nc(CN3C(=O)C(O)(c4ccc(C)cc4)c4ccccc43)c(C)o2)cc1,train,8,0,1,496645 +pos,POS-C017242,COc1ccc(-c2nc(Cc3ccccc3)no2)cc1,train,8,0,1,461501 +pos,POS-C017243,COc1ccc(-c2nc(N(C)Cc3ccco3)c3ccccc3n2)cc1,train,8,0,1,307109 +pos,POS-C017251,COc1ccc(-c2nc(NCCN3CCN(C)CC3)c3ccccc3n2)cc1,train,8,0,1,342318 +pos,POS-C017252,COc1ccc(-c2nc(SCC(Cc3ccccc3)OC)n[nH]2)cc1,train,8,0,1,256169 +pos,POS-C017254,COc1ccc(-c2nc3c4cnn(-c5ccccc5C)c4ncn3n2)cc1OC,train,5,0,1,305811 +pos,POS-C017255,COc1ccc(-c2nc3c4cnn(-c5ccccc5Cl)c4ncn3n2)cc1OC,train,5,0,1,274459 +pos,POS-C017256,COc1ccc(-c2nc3ccc(-c4nc5ccc(N6CCN(C)CC6)cc5[nH]4)cc3[nH]2)cc1,train,4,0,1,385528 +pos,POS-C017257,COc1ccc(-c2nc3ccc(-c4nc5ccc(N6CCN(C)CC6)cc5[nH]4)cc3[nH]2)cc1OC,train,4,0,1,392505 +pos,POS-C017258,COc1ccc(-c2nc3ccc(C4=NNC(=O)CC4C)cc3[nH]2)cc1,train,12,0,1,246978 +pos,POS-C017259,COc1ccc(-c2nc3ccc(NC(C)=O)cc3o2)cc1OC,train,8,0,1,466827 +pos,POS-C017260,COc1ccc(-c2nc3ccccc3c3nnc(SCc4cn5ccccc5n4)n23)cc1,train,8,0,1,361892 +pos,POS-C017262,COc1ccc(-c2nc3nccc(-c4cccnc4)n3n2)cc1,train,6,0,1,465656 +pos,POS-C017263,COc1ccc(-c2nc3nccc(-c4ccncc4)n3n2)cc1,train,5,0,1,465651 +pos,POS-C017264,COc1ccc(-c2ncc(C(=O)Nc3ccc(OC)cc3OC)c(-c3ccncc3)n2)cc1,train,8,0,1,374553 +pos,POS-C017266,COc1ccc(-c2ncccc2CNC(=O)CC2CCCC2)cc1,train,8,0,1,292473 +pos,POS-C017267,COc1ccc(-c2ncnc(N3CC(N(C)C(=O)C4CCCCO4)C3)c2F)cc1,train,8,0,1,319657 +pos,POS-C017269,COc1ccc(-c2ncnc(N3CCN(C(=O)Cn4cnc(C)cc4=O)CC3)c2F)cc1,train,8,0,1,490122 +pos,POS-C017271,COc1ccc(-c2ncnc(N3CCN(C(=O)c4ccccn4)CC3)c2F)cc1,train,8,0,1,308308 +pos,POS-C017276,COc1ccc(-c2nn(Cc3cccc(Cl)c3)c(=O)c3nc(C)sc23)cc1OC,train,5,0,1,304875 +pos,POS-C017278,COc1ccc(-c2nnc(-c3cc(S(=O)(=O)NCc4cccnc4)ccc3Cl)o2)cc1,train,5,0,1,541277 +pos,POS-C017279,COc1ccc(-c2nnc(-c3ccc(C)c(S(=O)(=O)N4CCCCCC4)c3)o2)cc1,train,5,0,1,339773 +pos,POS-C017280,COc1ccc(-c2nnc(-c3ccc(C)c(S(=O)(=O)Nc4ccc(Cl)cn4)c3)o2)cc1OC,train,5,0,1,330052 +pos,POS-C017281,COc1ccc(-c2nnc(-c3ccc(Cl)c(S(=O)(=O)N4CCC(C)CC4)c3)o2)cc1,train,4,0,1,312383 +pos,POS-C017282,COc1ccc(-c2nnc(-c3cccnc3NCc3cccc(OC)c3OC)o2)cc1,train,5,0,1,491922 +pos,POS-C017284,COc1ccc(-c2nnc(CC(=O)NCc3ccccn3)o2)cc1,train,8,0,1,165193 +pos,POS-C017285,COc1ccc(-c2nnc(COc3ccc(NC(=O)c4cccnc4Cl)cc3)o2)cc1,train,8,0,1,328531 +pos,POS-C017286,COc1ccc(-c2nnc(COc3ccc(NC(=O)c4n[nH]c5c4CCCC5)cc3)o2)cc1,train,8,0,1,364971 +pos,POS-C017287,COc1ccc(-c2nnc(CSc3nc4cc(C(=O)NC5CC5)ccc4s3)o2)cc1OC,train,8,0,1,332031 +pos,POS-C017289,COc1ccc(-c2nnc(NC(=O)C3CCCO3)s2)cc1,train,8,0,1,64081 +pos,POS-C017290,COc1ccc(-c2nnc(NC(=O)N3CC(O)C(C)(C)C3)s2)cc1,train,8,0,1,143879 +pos,POS-C017292,COc1ccc(-c2nnc(SCC(=O)CSc3nnc(-c4ccc(OC)cc4)n3C)n2C)cc1,train,8,0,1,354098 +pos,POS-C017293,COc1ccc(-c2nnc(SCC(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)o2)cc1OC,train,8,0,1,352870 +pos,POS-C017294,COc1ccc(-c2nnc(SCCN3CCCC3)n2N)cc1,train,8,0,1,109242 +pos,POS-C017295,COc1ccc(-c2nnc3ccc(SCC(=O)N4CCC(C)CC4)nn23)cc1,train,5,0,1,290640 +pos,POS-C017296,COc1ccc(-c2nnc3n2C(C)(C)Cc2cc(C)c(C)cc2-3)cc1,train,6,0,1,315508 +pos,POS-C017297,COc1ccc(-c2nnc3n2CCCCCC3)c(OC)c1,train,8,0,1,145330 +pos,POS-C017301,COc1ccc(-c2nnc3sc(C(F)(F)F)nn23)cc1,train,8,0,1,19645 +pos,POS-C017306,COc1ccc(-c2noc(-c3ccc(NC(=O)c4cc(F)cc(F)c4)cc3O)n2)cn1,train,5,0,1,302601 +pos,POS-C017307,COc1ccc(-c2noc(-c3cn(C)c4cc(N5CCC(C)CC5)c(F)cc4c3=O)n2)c(OC)c1,train,5,0,1,385753 +pos,POS-C017309,COc1ccc(-c2noc(C3CCCN3C(=O)C3CC3)n2)cc1,train,5,0,1,175711 +pos,POS-C017310,COc1ccc(-c2noc(C3CCCN3C(=O)NCc3cccc(OC)c3)n2)cc1,train,8,0,1,490512 +pos,POS-C017311,COc1ccc(-c2noc(C3CCCN3C(=O)Nc3ccc4c(c3)OCCO4)n2)cc1,train,8,0,1,334695 +pos,POS-C017312,COc1ccc(-c2noc(C3CCCN3C(=O)c3c(OC)cccc3OC)n2)cc1,train,8,0,1,490158 +pos,POS-C017313,COc1ccc(-c2noc(C3CCCN3C(=O)c3ccncc3)n2)cc1,train,5,0,1,247273 +pos,POS-C017314,COc1ccc(-c2noc(C3CCCN3C(=O)c3sc(C)nc3C)n2)cc1,train,8,0,1,254227 +pos,POS-C017315,COc1ccc(-c2noc(C3CCN(CC(=O)Nc4ccc5c(c4)CCC5)CC3)n2)cc1,train,8,0,1,378932 +pos,POS-C017318,COc1ccc(-c2noc(CN(C(C)C)S(=O)(=O)c3ccc(Cl)cc3)n2)cc1,train,5,0,1,251340 +pos,POS-C017319,COc1ccc(-c2noc(CN3C(=O)COc4ccc(Cl)cc43)n2)c(OC)c1,train,5,0,1,240945 +pos,POS-C017320,COc1ccc(-c2noc(CN3CCC(C)CC3)n2)cc1OC,train,8,0,1,190306 +pos,POS-C017321,COc1ccc(-c2noc(CNC(=O)C(C)C)n2)cc1OC,train,5,0,1,103342 +pos,POS-C017322,COc1ccc(-c2noc(CSc3ccccc3)n2)cc1OC,train,5,0,1,466562 +pos,POS-C017324,COc1ccc(-c2oc3c(CC=C(C)C)c(O)cc(O)c3c(=O)c2O)cc1,train,5,0,1,486646 +pos,POS-C017325,COc1ccc(-c2oc3c(CC=C(C)C)c(O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1,train,8,0,1,393254 +pos,POS-C017326,COc1ccc(-c2oc3c(CC=C(C)C)c(O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1,train,8,0,1,498795 +pos,POS-C017327,COc1ccc(-c2oc3c(CC=C(C)C)c(O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,train,8,0,1,412865 +pos,POS-C017328,COc1ccc(-c2oc3c(CC=C(C)C)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c(=O)c2O)cc1,train,8,0,1,393267 +pos,POS-C017330,COc1ccc(-c2oc3c(CC=C(C)C)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)cc1,train,5,0,1,418042 +pos,POS-C017331,COc1ccc(-c2oc3c(CC=C(C)C)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1,train,8,0,1,418927 +pos,POS-C017332,COc1ccc(-c2oc3c(CC=C(C)C)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,train,8,0,1,418940 +pos,POS-C017333,COc1ccc(-c2oc3c(CC=C(C)C)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)cc1,train,8,0,1,418962 +pos,POS-C017334,COc1ccc(-c2oc3c(CCC(C)(C)O)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c(=O)c2O)cc1,train,8,0,1,394697 +pos,POS-C017335,COc1ccc(-c2oc3c(OC)c(O)cc(O)c3c(=O)c2O)cc1,train,4,0,1,160756 +pos,POS-C017336,COc1ccc(-c2oc3c(OC)c(OC)c(OC)c(OC)c3c(=O)c2OC)cc1OC,train,8,0,1,338927 +pos,POS-C017338,COc1ccc(-c2oc3cc(O)c(OC)c(O)c3c(=O)c2OC)cc1O,train,5,0,1,205435 +pos,POS-C017339,COc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2O)cc1,train,4,0,1,461008 +pos,POS-C017340,COc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2O)cc1O,train,5,0,1,118175 +pos,POS-C017341,COc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2OC)cc1,train,4,0,1,160652 +pos,POS-C017342,COc1ccc(-c2oc3cc(OC)c(OC)c(O)c3c(=O)c2OC)cc1O,train,8,0,1,247941 +pos,POS-C017344,COc1ccc(-c2oc3cc(OC)cc(O)c3c(=O)c2O)cc1,train,4,0,1,160663 +pos,POS-C017345,COc1ccc(-c2oc3cc(OC)cc(O)c3c(=O)c2OC)cc1,train,8,0,1,205291 +pos,POS-C017346,COc1ccc(-c2oc3cc(OC)cc(OC)c3c(=O)c2OC)cc1,train,8,0,1,247848 +pos,POS-C017348,COc1ccc(-c2oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c(O)c3c(=O)c2OC)cc1O,train,5,0,1,367715 +pos,POS-C017352,COc1ccc(-n2c(=O)n(C)c(=O)c3cc(C(=O)NC4CCCCCC4)cnc32)cc1,train,8,0,1,356213 +pos,POS-C017353,COc1ccc(-n2c(C(C)(C)C)csc2=Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1,train,8,0,1,378891 +pos,POS-C017354,COc1ccc(-n2c(C)c([N+](=O)[O-])c3ccc(O)cc32)cc1,train,5,0,1,121237 +pos,POS-C017355,COc1ccc(-n2c(C)cc(SC)c(C(C)=O)c2=S)cc1,train,8,0,1,132494 +pos,POS-C017356,COc1ccc(-n2c(C)nc3ccc(NC(=O)CNC(=O)c4ccccc4)cc3c2=O)cc1,train,8,0,1,374578 +pos,POS-C017358,COc1ccc(-n2c(C)nc3ccc(NC(=O)c4cccs4)cc3c2=O)cc1,train,5,0,1,304333 +pos,POS-C017359,COc1ccc(-n2c(C)nnc2SCC(=O)N2C(C)CCCC2C)cc1,train,5,0,1,536204 +pos,POS-C017360,COc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)NCC2CCCO2)cc1,train,8,0,1,342490 +pos,POS-C017361,COc1ccc(-n2c(N(C)C)nc3cc(C(=O)N4CCC5(CC4)OCCO5)sc32)cc1,train,6,0,1,546019 +pos,POS-C017362,COc1ccc(-n2c(N(C)C)nc3cc(C(=O)NCC4CC4)sc32)cc1,train,4,0,1,260210 +pos,POS-C017363,COc1ccc(-n2c(NCCCN3CCOCC3)nc3sc4c(c3c2=O)CCCCC4)cc1,train,8,0,1,381185 +pos,POS-C017364,COc1ccc(-n2c(SCCCN3C(=O)c4cccc5cccc(c45)C3=O)nnc2-c2ccncc2)cc1,train,5,0,1,401603 +pos,POS-C017365,COc1ccc(-n2c(SCc3ccccc3F)nc3c(c2=O)SCC3)cc1OC,train,8,0,1,306740 +pos,POS-C017366,COc1ccc(-n2c(SCc3nc(-c4ccc(C)cc4)no3)nnc2-c2ccncc2)cc1,train,8,0,1,362590 +pos,POS-C017367,COc1ccc(-n2c3c(c(=O)n(-c4ccc(OC)cc4)c2=S)C(C)=CC(C)(C)O3)cc1,train,8,0,1,365542 +pos,POS-C017368,COc1ccc(-n2cc(C(=O)Nc3cnc4ccccc4c3)nn2)cc1,train,8,0,1,240572 +pos,POS-C017369,COc1ccc(-n2ccc(C(=O)NC3(C(N)=O)CCCCC3)n2)cc1,train,5,0,1,225731 +pos,POS-C017370,COc1ccc(-n2ccc(C(=O)O)n2)cc1,train,8,0,1,10702 +pos,POS-C017371,COc1ccc(-n2ccnc(SCC(=O)NCc3ccccc3Cl)c2=O)cc1,train,5,0,1,277167 +pos,POS-C017372,COc1ccc(-n2ccnc(SCC(=O)c3ccc(F)cc3)c2=O)cc1Cl,train,8,0,1,239158 +pos,POS-C017373,COc1ccc(-n2ccnc(SCc3ccc(F)cc3Cl)c2=O)cc1OC,train,5,0,1,240897 +pos,POS-C017378,COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(N4C(=O)CCCC4C)cc2)CC3)cc1,train,4,0,1,386032 +pos,POS-C017379,COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(N4CC(C)CCC4=O)cc2)CC3)cc1,train,12,0,1,386020 +pos,POS-C017381,COc1ccc(-n2nc(N3CCCC(C(=O)NCc4cccc(OC)c4)C3)ccc2=O)cc1,train,8,0,1,379039 +pos,POS-C017383,COc1ccc(-n2ncc3c(=O)n(Cc4nc(-c5ccc6c(c5)OCO6)no4)cnc32)cc1,train,5,0,1,328439 +pos,POS-C017384,COc1ccc(-n2ncc3c(N4CCN(C(=O)c5ccco5)CC4)ncnc32)cc1,train,8,0,1,309258 +pos,POS-C017385,COc1ccc(-n2ncc3c2CC(c2ccco2)CC3=O)cc1,train,8,0,1,204232 +pos,POS-C017386,COc1ccc(-n2nccn2)c(C(=O)N2CCC[C@@]2(C)c2nc3c(C)c(Cl)ccc3[nH]2)c1,train,7,0,1,351944 +pos,POS-C017387,COc1ccc(-n2nnc(C(=O)N3CCN(c4cc(Cl)ccc4C)CC3)n2)cc1,train,8,0,1,284189 +pos,POS-C017388,COc1ccc(-n2nnc(C(=O)N3CCN(c4ccc(C(F)(F)F)cn4)CC3)n2)cc1,train,5,0,1,245379 +pos,POS-C017389,COc1ccc(-n2nnc(C(=O)NCc3ccnc(-n4ccnc4)c3)c2C)cc1,train,8,0,1,280760 +pos,POS-C017390,COc1ccc(-n2nnc(C(=O)Nc3ccccc3F)c2C)cc1,train,5,0,1,522261 +pos,POS-C017392,COc1ccc(-n2nnnc2-c2c[nH]c3c(C)c(C)ccc23)cc1,train,5,0,1,528849 +pos,POS-C017393,COc1ccc(-n2nnnc2-c2cn[nH]c2C(F)(F)F)cc1,train,5,0,1,35173 +pos,POS-C017394,COc1ccc(-n2nnnc2-c2cnc(N3C(C)COCC3C)nc2C(F)(F)F)cc1,train,5,0,1,251795 +pos,POS-C017395,COc1ccc(-n2nnnc2C(F)(F)F)cc1CN[C@H]1CCCN[C@H]1c1ccccc1,train,16,0,1,315301 +pos,POS-C017396,COc1ccc(/C(=N\NS(=O)(=O)c2ccc(C)cc2)c2ccc(OCC(C)C)cc2)cc1,train,8,0,1,378770 +pos,POS-C017397,COc1ccc(/C(C)=N/N2CCN(c3ccccc3)CC2)cc1,train,5,0,1,261868 +pos,POS-C017398,COc1ccc(/C(C)=N/N=C(\C)c2ccc(OC)cc2OC)c(OC)c1,train,8,0,1,483973 +pos,POS-C017399,COc1ccc(/C(C)=N/NC(=O)C2CC23CCC3)c(OC)c1,train,8,0,1,186832 +pos,POS-C017401,COc1ccc(/C(C)=N/NC(=S)NCc2ccco2)cc1,train,8,0,1,96446 +pos,POS-C017402,COc1ccc(/C(C)=N/NC(=S)Nc2cccc(C)c2)cc1,train,8,0,1,176616 +pos,POS-C017403,COc1ccc(/C(C)=N/n2c(C)cc(C)c(C#N)c2=O)c(OC)c1,train,5,0,1,213892 +pos,POS-C017405,COc1ccc(/C=C(/C#N)c2cccnc2)cc1OC,train,8,0,1,461535 +pos,POS-C017407,COc1ccc(/C=C/C(=O)C(C)(C)C(=O)/C=C/c2ccc(OC)c(OC)c2)cc1OC,train,5,0,1,550582 +pos,POS-C017408,COc1ccc(/C=C/C(=O)N2CCCC2)cc1,train,8,0,1,69910 +pos,POS-C017409,COc1ccc(/C=C/C(=O)NO)c(-c2ccc(-c3ccccc3)cc2)c1,train,5,0,1,330867 +pos,POS-C017412,COc1ccc(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O)(C(=O)O)C[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)cc1O,train,8,0,1,550987 +pos,POS-C017416,COc1ccc(/C=C/C(=O)c2ccc(N)cc2)cc1,train,8,0,1,124994 +pos,POS-C017417,COc1ccc(/C=C/C(=O)c2ccc(O)cc2)c(OC)c1,train,5,0,1,165863 +pos,POS-C017419,COc1ccc(/C=C/C(=O)c2ccc(OC)cc2)cc1,train,16,0,1,165778 +pos,POS-C017421,COc1ccc(/C=C/C(=O)c2ccccc2)cc1,train,8,0,1,461657 +pos,POS-C017423,COc1ccc(/C=C/C(N)=O)cc1OC,train,5,0,1,15012 +pos,POS-C017424,COc1ccc(/C=C/c2cc(O)cc(O)c2)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,train,5,0,1,319290 +pos,POS-C017425,COc1ccc(/C=C/c2cc(OC)cc(=O)o2)cc1,train,8,0,1,88715 +pos,POS-C017429,COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1NC(=O)[C@@H](N)CO,train,24,0,1,543060 +pos,POS-C017431,COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1OP(=O)(O)O,train,8,0,1,223206 +pos,POS-C017432,COc1ccc(/C=N/N=C/c2ccc(OC)c(O)c2)cc1O,train,16,0,2,127541 +pos,POS-C017434,COc1ccc(/C=N/NC(=O)CCC2C(=O)NN=C2C)c(OC)c1,train,7,0,1,144147 +pos,POS-C017436,COc1ccc(/C=N/NC(=O)CNC(=O)c2ccncc2)cc1,train,5,0,1,128342 +pos,POS-C017437,COc1ccc(/C=N/NC(=O)COc2ccc(C(C)(C)C)cc2)cc1Cn1nc(C)cc1C,train,8,0,1,551507 +pos,POS-C017438,COc1ccc(/C=N/NC(=O)COc2ccccc2)cc1COc1cccc2cccnc12,train,8,0,1,495590 +pos,POS-C017439,COc1ccc(/C=N/NC(=O)CSc2nnnn2-c2ccc(Cl)cc2)c(OC)c1OC,train,5,0,1,248518 +pos,POS-C017440,COc1ccc(/C=N/NC(=O)Cn2nc(C)cc2C)c(OC)c1,train,8,0,1,143757 +pos,POS-C017441,COc1ccc(/C=N/NC(=O)c2cc(-c3ccccc3)n[nH]2)cc1,train,8,0,1,204705 +pos,POS-C017443,COc1ccc(/C=N/NC(=O)c2ccccn2)cc1I,train,5,0,1,58001 +pos,POS-C017444,COc1ccc(/C=N/NC(=O)c2cccnc2)cc1COc1ccccc1,train,8,0,1,541533 +pos,POS-C017445,COc1ccc(/C=N/NC(=O)c2ccn(Cc3ccc(Cl)cc3)n2)c(OC)c1OC,train,8,0,1,310350 +pos,POS-C017446,COc1ccc(/C=N/NC(=O)c2csc3c2CCCC3)cc1COc1ccccc1C(N)=O,train,8,0,1,376744 +pos,POS-C017448,COc1ccc(/C=N/NC(=O)c2sccc2C)c2ccccc12,train,8,0,1,204023 +pos,POS-C017449,COc1ccc(/C=N/NC2=NC(=O)C(C)(C)S2)cc1OC,train,5,0,1,69254 +pos,POS-C017450,COc1ccc(/C=N/NS(=O)(=O)c2ccc(Br)cc2)cc1CSCc1ccco1,train,5,0,1,279024 +pos,POS-C017455,COc1ccc(Br)c(C(=O)N2CC(Cn3cc(C)cn3)C2)c1,train,5,0,1,133102 +pos,POS-C017456,COc1ccc(Br)c(C(=O)N2CCC(COc3ccc(F)cn3)C2)c1,train,5,0,1,208597 +pos,POS-C017457,COc1ccc(Br)c(C(=O)N2CCC(Oc3nccs3)C2)c1,train,5,0,1,89035 +pos,POS-C017460,COc1ccc(Br)c(C(=O)NCC(OCCO)c2ccc(C)cc2)c1,train,5,0,1,257927 +pos,POS-C017461,COc1ccc(Br)c(C(=O)NCC(c2ccco2)n2cccn2)c1,train,5,0,1,163179 +pos,POS-C017462,COc1ccc(Br)c(C(=O)NCC2(O)CCCC2)c1,train,5,0,1,510509 +pos,POS-C017466,COc1ccc(Br)c(C(=O)Nc2cccc(-c3nn[nH]n3)c2)c1,train,5,0,1,83033 +pos,POS-C017467,COc1ccc(Br)cc1-c1nnc2n(C)c3c(=O)n(C)c(=O)n(C)c3n12,train,5,0,1,122367 +pos,POS-C017468,COc1ccc(Br)cc1C(=O)N/N=C/c1cc2c(cc1Cl)OCO2,train,2,0,1,116793 +pos,POS-C017471,COc1ccc(Br)cc1C(=O)NCc1cccs1,train,5,0,1,506929 +pos,POS-C017472,COc1ccc(Br)cc1C(=O)Nc1cccc2nc(C)ccc12,train,8,0,1,201138 +pos,POS-C017473,COc1ccc(Br)cc1C(=O)Nc1nnn(C)n1,train,8,0,1,10 +pos,POS-C017474,COc1ccc(Br)cc1C1C(C(=O)OC(C)C)=C(C)N=C2SCCC(=O)N21,train,5,0,1,479534 +pos,POS-C017477,COc1ccc(Br)cc1CNCCCn1ccnc1,train,8,0,1,70606 +pos,POS-C017479,COc1ccc(Br)cc1CNCc1ccncc1,train,8,0,1,62572 +pos,POS-C017480,COc1ccc(Br)cc1NC(=O)Nc1cccc2c1ccn2Cc1ccnc(N)c1,train,8,0,1,331017 +pos,POS-C017481,COc1ccc(Br)cc1S(=O)(=O)NC(=O)/C=C/c1ccccc1Cc1ccc2ccccc2c1,train,4,0,1,390781 +pos,POS-C017483,COc1ccc(C(=Nc2ccccc2)Oc2ccccc2)cc1,train,5,0,1,276929 +pos,POS-C017484,COc1ccc(C(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)cc1OC,train,5,0,1,288352 +pos,POS-C017486,COc1ccc(C(=O)/C=C/c2ccccc2)cc1,train,8,0,1,461665 +pos,POS-C017487,COc1ccc(C(=O)C(CCC(=O)O)c2ccc(OC)cc2)cc1,train,5,0,1,254640 +pos,POS-C017490,COc1ccc(C(=O)CC(=O)c2ccc(C(C)(C)C)cc2)cc1,train,10,0,1,288304 +pos,POS-C017491,COc1ccc(C(=O)CC(SCC(NC(C)=O)C(=O)O)c2ccc(Cl)cc2)cc1OC,train,5,0,1,337156 +pos,POS-C017492,COc1ccc(C(=O)CC(Sc2ccccc2N)c2ccc(OC)c(OC)c2)cc1,train,4,0,1,366871 +pos,POS-C017494,COc1ccc(C(=O)CC2(O)C(=O)Nc3c(Cl)ccc(Cl)c32)cc1,train,5,0,1,157194 +pos,POS-C017495,COc1ccc(C(=O)CC2OC(=O)c3ccccc32)cc1OC,train,5,0,1,528196 +pos,POS-C017497,COc1ccc(C(=O)CCNc2ccc3c(c2)OC(C)C(=O)N3)cc1OC,train,8,0,1,483451 +pos,POS-C017498,COc1ccc(C(=O)CCc2ccc(OC)c(OC)c2)cc1,train,5,0,1,219870 +pos,POS-C017502,COc1ccc(C(=O)CSc2c(C)cnc3c2c(=O)n(C)c(=O)n3C)cc1,train,5,0,1,249720 +pos,POS-C017503,COc1ccc(C(=O)CSc2ncnc3nc[nH]c23)cc1,train,16,0,2,509125 +pos,POS-C017504,COc1ccc(C(=O)Cc2ccc3ccccc3c2)c(OC)c1,train,8,0,1,278764 +pos,POS-C017505,COc1ccc(C(=O)Cn2c(-c3nnc(C)o3)cc3ccccc32)cc1,train,8,0,1,276763 +pos,POS-C017507,COc1ccc(C(=O)N(C)C)cc1NC(=O)N1CCCC1C1CCC1,train,8,0,1,536406 +pos,POS-C017508,COc1ccc(C(=O)N(C)C2CN(c3ccccn3)C2)cc1OC,train,8,0,1,221259 +pos,POS-C017509,COc1ccc(C(=O)N(C2CCCC2)C2(C(=O)NCc3ccccc3)CCN(C(C)=O)CC2)cc1,train,5,0,1,400090 +pos,POS-C017510,COc1ccc(C(=O)N(CN2CCCC2=O)c2nccs2)cc1OC,train,8,0,1,176501 +pos,POS-C017512,COc1ccc(C(=O)N2CC3CCCC3(N)C2)c2c1CNCC2,train,5,0,1,232898 +pos,POS-C017513,COc1ccc(C(=O)N2CCC(N(C)C(C)=O)CC2)cc1-c1ccccn1,train,8,0,1,542775 +pos,POS-C017514,COc1ccc(C(=O)N2CCC(NC(=O)C3CC3)CC2)cc1OC(F)F,train,8,0,1,223595 +pos,POS-C017516,COc1ccc(C(=O)N2CCC(Oc3cc(C)nc(C)n3)C2)c(OC)c1OC,train,8,0,1,295213 +pos,POS-C017518,COc1ccc(C(=O)N2CCC(Oc3ncccn3)C2)c(OC)c1,train,8,0,1,176434 +pos,POS-C017519,COc1ccc(C(=O)N2CCC(S(=O)(=O)c3nccn3C)CC2)cc1OC,train,8,0,1,228774 +pos,POS-C017520,COc1ccc(C(=O)N2CCC3(CC2)CNC(=O)C3)cn1,train,5,0,1,103172 +pos,POS-C017521,COc1ccc(C(=O)N2CCCC2)cc1NC(=O)N[C@H]1c2ccccc2C[C@H]1O,train,8,0,1,339682 +pos,POS-C017522,COc1ccc(C(=O)N2CCCC2=O)cc1,train,10,0,1,26047 +pos,POS-C017523,COc1ccc(C(=O)N2CCCC2C(=O)NC[C@H]2CCO[C@@H]2C(C)C)cc1,train,8,0,1,325763 +pos,POS-C017524,COc1ccc(C(=O)N2CCCC2COc2ccc(C(=O)NC(C)C)cc2)c(C)c1,train,8,0,1,494275 +pos,POS-C017525,COc1ccc(C(=O)N2CCCCC2c2ccnn2C)cc1OC,train,8,0,1,228388 +pos,POS-C017526,COc1ccc(C(=O)N2CCCCc3ccccc32)cc1OC,train,8,0,1,534560 +pos,POS-C017527,COc1ccc(C(=O)N2CCCN(C3CCSC3)CC2)cc1F,train,5,0,1,189648 +pos,POS-C017528,COc1ccc(C(=O)N2CCCn3nc(-c4ccc(C(F)(F)F)cc4)cc3C2)cn1,train,8,0,1,485977 +pos,POS-C017530,COc1ccc(C(=O)N2CCN(Cc3cccn3C)CC2)cc1,train,5,0,1,227739 +pos,POS-C017531,COc1ccc(C(=O)N2CCN(c3ccc(-c4ccco4)nn3)CC2)cc1,train,8,0,1,283361 +pos,POS-C017532,COc1ccc(C(=O)N2CCN(c3ccc4c(c3)CCC(=O)N4)CC2)cc1OC,train,13,0,1,339718 +pos,POS-C017534,COc1ccc(C(=O)N2CCN(c3nc(CN4CCC(C)CC4)cs3)CC2)c(OC)c1,train,8,0,1,360170 +pos,POS-C017535,COc1ccc(C(=O)N2CCN(c3nnc(C)s3)CC2)c(O)c1,train,7,0,1,100853 +pos,POS-C017538,COc1ccc(C(=O)N2CCSCC2c2nn[nH]n2)cc1,train,5,0,1,43829 +pos,POS-C017539,COc1ccc(C(=O)N2CCc3cc(-c4csc(C)n4)ccc32)c(OC)c1,train,5,0,1,308716 +pos,POS-C017540,COc1ccc(C(=O)N2CCc3cc(OC)c(OC)cc3C2c2ccccc2)cc1OC,train,8,0,1,386063 +pos,POS-C017541,COc1ccc(C(=O)N2CCc3cc(S(=O)(=O)NC4CCCC4)ccc32)c(OC)c1,train,5,0,1,341019 +pos,POS-C017542,COc1ccc(C(=O)N2CCc3nc4cc[nH]n4c(=O)c3C2)c(OC)n1,train,5,0,1,523383 +pos,POS-C017543,COc1ccc(C(=O)N2CCc3sc(Cl)cc3C2)cc1,train,8,0,1,456436 +pos,POS-C017545,COc1ccc(C(=O)N2N=C3CC(C)(C)OCC3C2c2ccccc2)cc1,train,8,0,1,337589 +pos,POS-C017546,COc1ccc(C(=O)N2c3ccccc3Sc3ccc(Cl)cc32)cc1,train,5,0,1,273985 +pos,POS-C017547,COc1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)NC2CCCCC2)cc1Br,train,5,0,1,337028 +pos,POS-C017548,COc1ccc(C(=O)NC(=S)Nc2ncccc2C)cc1,train,5,0,1,90596 +pos,POS-C017549,COc1ccc(C(=O)NC(C)C(C)C(=O)O)c(F)c1,train,5,0,1,45290 +pos,POS-C017550,COc1ccc(C(=O)NC(CC(C)C)C(=O)O)cc1,train,5,0,1,74704 +pos,POS-C017551,COc1ccc(C(=O)NC(CCO)C2CCCCC2)nn1,train,8,0,1,112437 +pos,POS-C017552,COc1ccc(C(=O)NC(CCSC)C(=O)O)cc1,train,5,0,1,48167 +pos,POS-C017553,COc1ccc(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)cc1,train,5,0,1,246528 +pos,POS-C017554,COc1ccc(C(=O)NC(Cc2ccccc2)C(=O)O)cc1,train,5,0,1,467660 +pos,POS-C017557,COc1ccc(C(=O)NC2(C(=O)O)Cc3ccccc3C2)cc1OCCc1cccc(C)c1,train,8,0,1,392099 +pos,POS-C017559,COc1ccc(C(=O)NC2(c3ccccc3F)COC2)cc1OC,train,5,0,1,209833 +pos,POS-C017560,COc1ccc(C(=O)NC2(c3cccs3)CCCC2)cc1F,train,5,0,1,467915 +pos,POS-C017561,COc1ccc(C(=O)NC2CCC(C(=O)O)CC2)cc1-n1cnnn1,train,5,0,1,140344 +pos,POS-C017562,COc1ccc(C(=O)NC2CCCC(OC(=O)Nc3ccc(F)cc3)C2)c(OC)c1,train,8,0,1,339147 +pos,POS-C017563,COc1ccc(C(=O)NC2CCN(C(=O)c3cn(-c4ccccc4C)nn3)CC2)cc1OC,train,5,0,1,549210 +pos,POS-C017565,COc1ccc(C(=O)NC2CCN(c3ccc(N4CCSCC4)nn3)CC2)c(OC)c1,train,5,0,1,344705 +pos,POS-C017568,COc1ccc(C(=O)NCC(=O)Nc2ccc(-n3cnc4ccccc43)cc2)cc1OC,train,8,0,1,364018 +pos,POS-C017569,COc1ccc(C(=O)NCC(C)c2nc(-c3ccccc3)no2)c(F)c1,train,8,0,1,245723 +pos,POS-C017570,COc1ccc(C(=O)NCC(O)(c2ccccc2)C2CC2)cc1F,train,5,0,1,479501 +pos,POS-C017571,COc1ccc(C(=O)NCC(c2cccs2)S(=O)(=O)c2ccc(F)c(C)c2)c(OC)c1,train,8,0,1,333905 +pos,POS-C017572,COc1ccc(C(=O)NCC(c2cccs2)n2cccn2)cc1F,train,5,0,1,522645 +pos,POS-C017573,COc1ccc(C(=O)NCC2(C)CC(NC(=O)c3ccc(OC)cc3)CC(C)(C)C2)cc1,train,8,0,1,551593 +pos,POS-C017574,COc1ccc(C(=O)NCC2(CN)CC2)cc1F,train,5,0,1,46729 +pos,POS-C017578,COc1ccc(C(=O)NCCN2CCN(c3nc4c(C)c(C)ccc4s3)CC2)cc1,train,8,0,1,357893 +pos,POS-C017579,COc1ccc(C(=O)NCCc2ccn(-c3ccccc3)n2)c(F)c1,train,8,0,1,245640 +pos,POS-C017584,COc1ccc(C(=O)NCc2ccc(OC)c(C(=O)O)c2)cn1,train,5,0,1,127711 +pos,POS-C017585,COc1ccc(C(=O)NCc2ccc(OCCN(C)C)cc2)cc1OC,train,13,0,1,296667 +pos,POS-C017586,COc1ccc(C(=O)NCc2cccnc2OC)c(OC)n1,train,8,0,1,96994 +pos,POS-C017588,COc1ccc(C(=O)NCc2cncc(-c3cnn(C)c3)c2)cc1,train,8,0,1,473173 +pos,POS-C017590,COc1ccc(C(=O)NN2C(=O)C3C4c5ccccc5C(C)(c5ccccc54)C3C2=O)cc1,train,8,0,1,390863 +pos,POS-C017591,COc1ccc(C(=O)NNC(=O)CSc2nnc(C3CCCCC3)n2C)cc1,train,8,0,1,267768 +pos,POS-C017592,COc1ccc(C(=O)NS(=O)(=O)C2CCCCC2)c(C)c1,train,5,0,1,109614 +pos,POS-C017593,COc1ccc(C(=O)N[C@H](CC(C)C)C(=O)O)cc1,train,5,0,1,74626 +pos,POS-C017594,COc1ccc(C(=O)Nc2c(C)ccc3nsnc23)c(OC)c1,train,8,0,1,516457 +pos,POS-C017595,COc1ccc(C(=O)Nc2cc(-c3cccnc3)no2)c(OC)c1,train,5,0,1,522402 +pos,POS-C017596,COc1ccc(C(=O)Nc2cc(C3CC3)nn2-c2nc(=O)c(C)c(C)[nH]2)c(OC)c1,train,4,0,1,542537 +pos,POS-C017597,COc1ccc(C(=O)Nc2ccc(-n3c(C)nc4ncccc4c3=O)cc2C)cc1OC,train,6,0,1,364034 +pos,POS-C017599,COc1ccc(C(=O)Nc2ccc(N3CCCCC3C)cc2)cc1,train,5,0,1,292468 +pos,POS-C017600,COc1ccc(C(=O)Nc2ccc3c(c2)CN(C(=O)c2ccccc2)CC3)c(OC)c1OC,train,5,0,1,385211 +pos,POS-C017601,COc1ccc(C(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2cccs2)CCC3)c(OC)c1,train,8,0,1,334364 +pos,POS-C017602,COc1ccc(C(=O)Nc2ccc3nc(C)n(-c4ccc(F)cc4)c(=O)c3c2)c(OC)c1,train,5,0,1,493494 +pos,POS-C017603,COc1ccc(C(=O)Nc2cccc(-c3nn[nH]n3)c2)c(F)c1,train,5,0,1,83852 +pos,POS-C017605,COc1ccc(C(=O)Nc2cccc3c2CCCC3)c(OC)c1,train,8,0,1,534608 +pos,POS-C017606,COc1ccc(C(=O)Nc2ccccc2C(=O)N2CCN3CCCC3C2)cc1,train,8,0,1,339434 +pos,POS-C017607,COc1ccc(C(=O)Nc2cccn3c(C)nnc23)cc1F,train,8,0,1,85945 +pos,POS-C017608,COc1ccc(C(=O)Nc2cccn3nc(C4CC4)nc23)cc1,train,8,0,1,467065 +pos,POS-C017610,COc1ccc(C(=O)Nc2cnc(N(C)C)nc2N(C)C)cc1,train,8,0,1,146618 +pos,POS-C017611,COc1ccc(C(=O)Nc2nc3ncccn3n2)cc1,train,8,0,1,37263 +pos,POS-C017613,COc1ccc(C(=O)Nc2nnc(Cc3ccc(C)cc3C)o2)cc1,train,8,0,1,533665 +pos,POS-C017614,COc1ccc(C(=O)Nc2sc(C)c(C)c2C(c2ccccn2)N2CCOCC2)cc1,train,5,0,1,368084 +pos,POS-C017615,COc1ccc(C(=O)Nc2sc3c(c2C(N)=O)CCCC3)cc1OC,train,5,0,1,217981 +pos,POS-C017616,COc1ccc(C(=O)O)c(NS(=O)(=O)c2cn(C)nc2C)c1,train,5,0,1,43754 +pos,POS-C017617,COc1ccc(C(=O)O)c(S(=O)(=O)NCC2CC(N(C)C)C2)c1,train,8,0,1,514788 +pos,POS-C017618,COc1ccc(C(=O)O)c2cnccc12,train,8,0,1,21324 +pos,POS-C017620,COc1ccc(C(=O)O)cc1-c1ccn(C)n1,train,8,0,1,24344 +pos,POS-C017621,COc1ccc(C(=O)O)cc1-c1ccnn1C,train,8,0,1,24325 +pos,POS-C017622,COc1ccc(C(=O)O)cc1-n1nc(C)cc1C,train,5,0,1,42174 +pos,POS-C017624,COc1ccc(C(=O)O)cc1S(=O)(=O)Nc1cc(C(F)(F)F)ccc1N1CCCCC1,train,5,0,1,284225 +pos,POS-C017626,COc1ccc(C(=O)OC2C=COC=C3C2N2C(=O)C4(OC)SSSSC2(C(=O)N4C)C3O)cc1Oc1cc(C=O)ccc1O,train,5,0,1,397750 +pos,POS-C017627,COc1ccc(C(=O)O[C@H]2C=COC=C3C=C4C(=O)N(C)C(=O)C(=O)N4[C@@H]32)cc1Oc1cc(C=O)ccc1O,train,8,0,1,390617 +pos,POS-C017628,COc1ccc(C(=O)O[C@H]2C=COC=C3[C@@H](O)C45SSSS[C@@H](C(=O)N4[C@@H]32)N(C)C5=O)cc1Oc1cc(C=O)ccc1O,train,4,0,1,390836 +pos,POS-C017630,COc1ccc(C(=O)Oc2cc(=O)n(C)c3ccccc23)cc1,train,8,0,1,527679 +pos,POS-C017635,COc1ccc(C(=O)c2cn(C(C)C)c3ncnc(N)c23)cc1NC(=O)Nc1ccc(Cl)cc1Cl,train,5,0,1,363412 +pos,POS-C017636,COc1ccc(C(=O)c2oc3cc(NC(=O)c4ccncc4)ccc3c2C)cc1,train,4,0,1,348217 +pos,POS-C017637,COc1ccc(C(=O)c2sc(N3CCN(C(=O)c4ccco4)CC3)nc2-c2ccccc2)cc1,train,2,0,1,383908 +pos,POS-C017638,COc1ccc(C(=O)n2nc(C)cc2C)cc1Br,train,5,0,1,39099 +pos,POS-C017639,COc1ccc(C(=S)N2CCCCC2)cc1OC(=O)c1cccc(C)c1,train,8,0,1,316615 +pos,POS-C017640,COc1ccc(C(C#N)N2CCC(c3ccccc3)=N2)cc1OC,train,5,0,1,249354 +pos,POS-C017642,COc1ccc(C(C)(C)C)cc1S(=O)(=O)Nc1cccnc1,train,8,0,1,142634 +pos,POS-C017643,COc1ccc(C(C)(N)C(=O)O)cc1,train,5,0,1,3830 +pos,POS-C017645,COc1ccc(C(C)NC(=O)C2CCN(c3cnc4nccnc4c3)CC2)cc1OC,train,8,0,1,357196 +pos,POS-C017646,COc1ccc(C(C)NC(=O)CCc2nnc3c4cc(-c5ccc(F)cc5)nn4ccn23)cc1OC,train,8,0,1,384561 +pos,POS-C017647,COc1ccc(C(C)NC(=O)CN2CCCCCCC2=O)cc1OC,train,5,0,1,536575 +pos,POS-C017648,COc1ccc(C(C)NC(=O)COC(=O)c2sccc2C)cc1,train,5,0,1,178097 +pos,POS-C017649,COc1ccc(C(C)NC(=O)Cc2ccc3c(c2)OCCO3)cc1,train,5,0,1,257699 +pos,POS-C017650,COc1ccc(C(C)NC(=O)Cn2c(=O)n(-c3ccccc3)c3ncccc32)cc1OC,train,5,0,1,365774 +pos,POS-C017651,COc1ccc(C(C)NC(=O)Cn2cccc2-c2nc(-c3cccc(Cl)c3)no2)cc1,train,4,0,1,349683 +pos,POS-C017654,COc1ccc(C(C)NC(=O)c2c[nH]c(=O)cc2OC)cc1F,train,8,0,1,517186 +pos,POS-C017656,COc1ccc(C(C)NC(=O)c2ccn(C)n2)cc1,train,5,0,1,68727 +pos,POS-C017657,COc1ccc(C(C)NC(=O)c2cn3c(n2)CCCC3)cc1F,train,8,0,1,179282 +pos,POS-C017658,COc1ccc(C(C)NC(=O)c2nnn(-c3ccc(Cl)cc3)c2-c2cccnc2)cc1,train,8,0,1,348892 +pos,POS-C017659,COc1ccc(C(C)NCc2ccc(C(=O)O)o2)cc1F,train,5,0,1,93199 +pos,POS-C017660,COc1ccc(C(C)Nc2ncnc3sccc23)cc1,train,8,0,1,90998 +pos,POS-C017661,COc1ccc(C(CC(=O)N2CCCC2)c2c(OC)cc(OC)c3c(-c4ccccc4)cc(=O)oc23)cc1,train,5,0,1,498443 +pos,POS-C017662,COc1ccc(C(CC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)NC(=O)C(F)(F)F)cc1,train,8,0,1,352059 +pos,POS-C017663,COc1ccc(C(CCO)NC(=O)c2cc3c(s2)CCOC3)cc1,train,5,0,1,223041 +pos,POS-C017664,COc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1,train,13,0,1,196768 +pos,POS-C017665,COc1ccc(C(CNC(=O)C(C)C)c2c[nH]c3ccccc23)cc1,train,5,0,1,317464 +pos,POS-C017666,COc1ccc(C(CNC(=O)C2CCCCN2C)c2c[nH]c3ccccc23)cc1,train,8,0,1,549507 +pos,POS-C017667,COc1ccc(C(CNC(=O)CCC2NC(=O)c3ccccc3NC2=O)c2c[nH]c3ccccc23)cc1,train,5,0,1,402262 +pos,POS-C017668,COc1ccc(C(CNC(=O)COc2ccc(C)cc2)c2c[nH]c3ccccc23)cc1,train,5,0,1,385093 +pos,POS-C017669,COc1ccc(C(CNC(=O)COc2ccc(Cl)cc2)N2CCN(C)CC2)cc1,train,8,0,1,342806 +pos,POS-C017670,COc1ccc(C(CNC(=O)COc2ccc(F)cc2)c2c[nH]c3ccccc23)cc1,train,4,0,1,374980 +pos,POS-C017671,COc1ccc(C(CNC(=O)COc2cccc(C)c2)c2c[nH]c3ccccc23)cc1,train,5,0,1,385098 +pos,POS-C017672,COc1ccc(C(CNC(=O)COc2ccccc2C)c2c[nH]c3ccccc23)cc1,train,5,0,1,385113 +pos,POS-C017673,COc1ccc(C(CNC(=O)COc2ccccc2OC)c2c[nH]c3ccccc23)cc1,train,5,0,1,385193 +pos,POS-C017674,COc1ccc(C(CNC(=O)N2CCOC(C)(C)C2)N2CCCC2)cc1,train,8,0,1,301630 +pos,POS-C017675,COc1ccc(C(CNC(=O)Nc2cccc(C)c2)N2CCN(C)CC2)cc1,train,8,0,1,345091 +pos,POS-C017676,COc1ccc(C(CNC(=O)c2cc3ccccc3oc2=O)c2c[nH]c3ccccc23)cc1,train,5,0,1,390853 +pos,POS-C017677,COc1ccc(C(CNC(=O)c2cccc(N3C(=O)CCS3(=O)=O)c2)N2CCC(C)CC2)cc1,train,8,0,1,380765 +pos,POS-C017678,COc1ccc(C(CNC(=O)c2cccc(OC)c2)c2c[nH]c3ccccc23)cc1,train,5,0,1,375627 +pos,POS-C017680,COc1ccc(C(CNC(=O)c2ccccc2F)c2c[nH]c3ccccc23)cc1,train,4,0,1,362897 +pos,POS-C017681,COc1ccc(C(CNC(=O)c2ccccc2OC)c2c[nH]c3ccccc23)cc1,train,8,0,1,375619 +pos,POS-C017683,COc1ccc(C(CNC(=O)c2cccs2)c2c[nH]c3ccccc23)cc1,train,2,0,1,331575 +pos,POS-C017684,COc1ccc(C(CNS(=O)(=O)c2cccs2)N2CCN(C)CC2)cc1,train,8,0,1,233350 +pos,POS-C017686,COc1ccc(C(F)(F)C(=O)Nc2ccc3c(c2)N(S(N)(=O)=O)CC3)cc1,train,5,0,1,166442 +pos,POS-C017688,COc1ccc(C(F)(F)F)cc1NC(=O)Nc1ccccc1F,train,4,0,1,83667 +pos,POS-C017690,COc1ccc(C(F)(F)F)cc1NC(=O)c1cncc(C)n1,train,5,0,1,57612 +pos,POS-C017691,COc1ccc(C(F)(F)F)cc1NC(=O)c1nc(C)cc(C)n1,train,13,0,1,87483 +pos,POS-C017692,COc1ccc(C(N)=O)cc1NC(=O)C(CC(C)C)n1cccc1,train,8,0,1,228396 +pos,POS-C017693,COc1ccc(C(N)=O)cc1OC,train,5,0,1,440638 +pos,POS-C017694,COc1ccc(C(N)=O)cn1,train,5,0,1,433854 +pos,POS-C017695,COc1ccc(C(NC(=O)C2CCCCCC2)c2nccn2C)cc1,train,6,0,1,297853 +pos,POS-C017696,COc1ccc(C(NC(=O)CC2=CCCCC2)C(=O)O)cc1Cl,train,5,0,1,178780 +pos,POS-C017698,COc1ccc(C(NC(=O)NCCc2c[nH]c3ccc(F)cc23)C(C)C)cc1OC,train,8,0,1,357557 +pos,POS-C017699,COc1ccc(C(NC(=O)NCc2nc(-c3ccco3)n[nH]2)c2ccc(C)cc2)cc1,train,8,0,1,352744 +pos,POS-C017701,COc1ccc(C(NC(=O)c2cc(C(=O)O)ccn2)C2CC2)cc1,train,8,0,1,210757 +pos,POS-C017702,COc1ccc(C(NC(=O)c2cc(C)ncn2)C(=O)O)cc1,train,5,0,1,90845 +pos,POS-C017707,COc1ccc(C(O)CN2CCN(c3ccccn3)CC2)cc1,train,8,0,1,227718 +pos,POS-C017708,COc1ccc(C(O)CNC(=O)/C=C/c2ccccc2)cc1,train,5,0,1,215469 +pos,POS-C017710,COc1ccc(C)c2c1N(C(=O)c1cnccn1)CCC2,train,8,0,1,130834 +pos,POS-C017713,COc1ccc(C)c2sc(N(CCN(C)C)C(=O)c3cnn(-c4ccccc4)c3C)nc12,train,8,0,1,368285 +pos,POS-C017715,COc1ccc(C)c2sc(N3CC(n4nccn4)C3)nc12,train,8,0,1,64635 +pos,POS-C017716,COc1ccc(C)c2sc(N3CCN(C(=O)C4CCCN4S(C)(=O)=O)CC3)nc12,train,8,0,1,269386 +pos,POS-C017717,COc1ccc(C)c2sc(NC(=O)c3ccn(C)n3)nc12,train,8,0,1,61947 +pos,POS-C017719,COc1ccc(C)cc1-n1cc(C(=O)O)ccc1=O,train,8,0,1,59940 +pos,POS-C017720,COc1ccc(C)cc1-n1ccc(C(=O)N(C)CC(O)C2CC2)n1,train,5,0,1,228086 +pos,POS-C017722,COc1ccc(C)cc1-n1cnc(C(=O)N2CCCC2(C)CO)c1,train,8,0,1,228065 +pos,POS-C017723,COc1ccc(C)cc1-n1cnc(C(=O)O)c1,train,6,0,1,24333 +pos,POS-C017724,COc1ccc(C)cc1C(=O)NC(c1ccccc1)c1cccc(S(C)(=O)=O)c1,train,5,0,1,353007 +pos,POS-C017725,COc1ccc(C)cc1C(=O)NCc1cc(C(=O)O)c(C)o1,train,5,0,1,132862 +pos,POS-C017728,COc1ccc(C)cc1CN(C)C(=O)NCC1(c2ccccn2)CCC1,train,8,0,1,322826 +pos,POS-C017729,COc1ccc(C)cc1Cn1nnc(C(C)(C)S(C)(=O)=O)n1,train,5,0,1,75922 +pos,POS-C017730,COc1ccc(C)cc1N1CC(C(=O)NCc2cccc(C)n2)CC1=O,train,8,0,1,289697 +pos,POS-C017735,COc1ccc(C)cc1NC(=O)CC1CCCCN1S(=O)(=O)c1ccc(Cl)cc1,train,5,0,1,319435 +pos,POS-C017736,COc1ccc(C)cc1NC(=O)CCc1cccc2[nH]ccc12,train,8,0,1,252356 +pos,POS-C017737,COc1ccc(C)cc1NC(=O)CN1N=C(c2ccccc2)c2ccccc2S1(=O)=O,train,8,0,1,350093 +pos,POS-C017738,COc1ccc(C)cc1NC(=O)COC(=O)c1sccc1C,train,5,0,1,132829 +pos,POS-C017739,COc1ccc(C)cc1NC(=O)CSc1nc(=O)n(CCCN2CCOCC2)c2c1CCCC2,train,8,0,1,381781 +pos,POS-C017740,COc1ccc(C)cc1NC(=O)Cn1nc(C(=O)N2CCOCC2)cc1-c1cccs1,train,5,0,1,338298 +pos,POS-C017741,COc1ccc(C)cc1NC(=O)N1CCC(c2cc(N)on2)CC1,train,5,0,1,188572 +pos,POS-C017742,COc1ccc(C)cc1NC(=O)N1CCN(c2ccc(Nc3ccccn3)nn2)CC1,train,8,0,1,340245 +pos,POS-C017743,COc1ccc(C)cc1NC(=O)N1C[C@H]2CC(NC(=O)c3cccs3)[C@@H]1C2,train,8,0,1,289838 +pos,POS-C017744,COc1ccc(C)cc1NC(=O)NCCOc1ccc(F)cc1,train,8,0,1,174771 +pos,POS-C017746,COc1ccc(C)cc1NC(=O)c1cc(N2CCOCC2)ccn1,train,8,0,1,221035 +pos,POS-C017747,COc1ccc(C)cc1NC(=O)c1ccc(C(=O)Nc2cc(C)ccc2OC)nc1,train,5,0,1,352372 +pos,POS-C017748,COc1ccc(C)cc1NC(=O)c1nnn(Cc2ccccc2)c1-n1cccc1,train,5,0,1,333030 +pos,POS-C017749,COc1ccc(C)cc1NS(=O)(=O)c1ccccc1-c1nc(-c2ccc(F)cc2)no1,train,5,0,1,329222 +pos,POS-C017751,COc1ccc(C)cc1S(=O)(=O)N(C)CC(=O)NC1CC1,train,5,0,1,75567 +pos,POS-C017752,COc1ccc(C)cc1S(=O)(=O)N(C)CC(=O)NCc1ccncc1,train,8,0,1,184004 +pos,POS-C017753,COc1ccc(C)cc1S(=O)(=O)N1CC(O)(C2CC2)C1,train,5,0,1,74786 +pos,POS-C017754,COc1ccc(C)cc1S(=O)(=O)N1CCC(c2ncon2)C1,train,8,0,1,69445 +pos,POS-C017755,COc1ccc(C)cc1S(=O)(=O)N1CCC(n2ccnn2)C1,train,8,0,1,72464 +pos,POS-C017756,COc1ccc(C)cc1S(=O)(=O)N1CCN(CCC(=O)O)CC1,train,8,0,1,514775 +pos,POS-C017757,COc1ccc(C)cc1S(=O)(=O)N1CCN(Cc2nc(-c3cccs3)cs2)CC1,train,5,0,1,289872 +pos,POS-C017758,COc1ccc(C)cc1S(=O)(=O)N1CCc2nc[nH]c(=O)c2C1,train,8,0,1,458389 +pos,POS-C017759,COc1ccc(C)cc1S(=O)(=O)Nc1ccc(NC(C)=O)cc1,train,5,0,1,135098 +pos,POS-C017760,COc1ccc(C)cc1S(=O)(=O)Nc1ccc2c(c1)N(C(=O)c1ccco1)CCC2,train,8,0,1,334356 +pos,POS-C017761,COc1ccc(C)cc1S(=O)(=O)n1ccc(C)n1,train,8,0,1,26704 +pos,POS-C017762,COc1ccc(C)nc1Cn1c(Cc2ccc(F)cc2)noc1=O,train,8,0,1,164167 +pos,POS-C017764,COc1ccc(C2(C(=O)N(C)Cc3cccnc3OC)CC2)cc1,train,5,0,1,259133 +pos,POS-C017767,COc1ccc(C2(C(=O)N3CCCC(c4noc(-c5cccc(OC)c5)n4)C3)CC2)cc1,train,5,0,1,378233 +pos,POS-C017768,COc1ccc(C2(C(=O)N3CCCCC3)CCOCC2)cc1,train,8,0,1,476972 +pos,POS-C017769,COc1ccc(C2(C(=O)N3C[C@H]4CCS(=O)(=O)[C@H]4C3)CCC2)cc1,train,8,0,1,475958 +pos,POS-C017770,COc1ccc(C2(C(=O)N[C@@H]3CC(Cn4ccnc4)C[C@H]3O)CCOCC2)cc1,train,5,0,1,344382 +pos,POS-C017771,COc1ccc(C2(C(=O)Nc3cc(-c4ccco4)no3)CC2)cc1,train,8,0,1,204492 +pos,POS-C017773,COc1ccc(C2(CCNCc3ccc(OC)c(OC)c3)CCOC(C)(C)C2)cc1,train,8,0,1,382226 +pos,POS-C017774,COc1ccc(C2(CNC(=O)CCC(=O)O)CCOCC2)cc1,train,5,0,1,470793 +pos,POS-C017776,COc1ccc(C2(CNC(=O)N[C@@H](Cc3ccccc3)C(=O)O)CCOCC2)cc1,train,5,0,1,357727 +pos,POS-C017777,COc1ccc(C2(CNC(=O)[C@](C)(Cc3c[nH]c4ccccc34)NC(=O)Nc3ccc([N+](=O)[O-])cc3)CCCCC2)nc1,train,8,0,1,410701 +pos,POS-C017778,COc1ccc(C2(CNC(=O)c3ccc(C)cc3)CCCC2)cc1,train,8,0,1,543012 +pos,POS-C017779,COc1ccc(C2(CNC(=O)c3ccc(NC(=O)c4ccco4)cc3)CCOCC2)cc1,train,5,0,1,377277 +pos,POS-C017780,COc1ccc(C2(CNC(=O)c3ccco3)CCOCC2)cc1,train,5,0,1,223011 +pos,POS-C017781,COc1ccc(C2(CNC(C)c3nnnn3C)CCCCC2)cc1,train,8,0,1,236286 +pos,POS-C017785,COc1ccc(C2(O)CCC(N3CC[C@@H](NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)cn1,train,5,0,1,387810 +pos,POS-C017786,COc1ccc(C2(c3nc(-c4ccc(=O)[nH]c4)no3)CC2)cc1,train,13,0,2,466101 +pos,POS-C017787,COc1ccc(C2(c3nc(-c4cccc(-c5ccnn5C)c4)no3)CC2)cc1,train,8,0,1,331904 +pos,POS-C017788,COc1ccc(C23C=C4C5CC6(O)CC7N(CCC57c5ccc(OC)c(OC)c5)C4(CC2NCC3)O6)cc1OC,train,8,0,1,410766 +pos,POS-C017790,COc1ccc(C2=C(C(C)=O)C(C)Nc3c2c(=O)n(C)c(=O)n3C)cc1,train,5,0,1,479722 +pos,POS-C017791,COc1ccc(C2=CC(=O)OC2Cc2ccc(O)cc2)c(O)c1,train,5,0,1,528187 +pos,POS-C017792,COc1ccc(C2=CSC3=NCCN23)cc1Br,train,5,0,1,22133 +pos,POS-C017793,COc1ccc(C2=NC(C(F)(F)F)(C(F)(F)F)N=C3C=CC(C)=CN32)cc1,train,8,0,1,157897 +pos,POS-C017795,COc1ccc(C2=NN(C(=O)C3CC3C(=O)O)C(c3ccco3)C2)cc1,train,8,0,1,246708 +pos,POS-C017797,COc1ccc(C2=NN(C(=O)c3ccccc3F)C(c3ccc4nccnc4c3)C2)cc1,train,8,0,1,373440 +pos,POS-C017801,COc1ccc(C2=N[C@@H](c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N2C(=O)N2CCNC(=O)C2)c(OC(C)C)c1,train,8,0,1,498009 +pos,POS-C017802,COc1ccc(C2=N[C@H](c3ccc(Cl)cc3)[C@H](c3ccc(Cl)cc3)N2C(=O)N2CCNC(=O)C2)c(OC(C)C)c1,train,8,0,1,498017 +pos,POS-C017804,COc1ccc(C2C(C(=O)NCCc3c[nH]c4ccccc34)c3ccccc3C(=O)N2C)cc1OC,train,8,0,1,553401 +pos,POS-C017805,COc1ccc(C2C(C(=O)NCc3ccncc3)OCC(=O)N2C2CC2)cc1,train,8,0,1,315876 +pos,POS-C017807,COc1ccc(C2C(C(=O)Nc3ccc(Cl)cc3)=C(C)Nc3nnnn32)c(OC)c1,train,5,0,1,279328 +pos,POS-C017808,COc1ccc(C2C(C(=O)Nc3cccc(C(=O)NC(N)=O)c3)CCC(=O)N2C)cc1,train,5,0,1,338353 +pos,POS-C017809,COc1ccc(C2C(C(=O)Nc3nc4ccccc4s3)=C(C)NC3=C2C(=O)CCC3)c(OC)c1,train,8,0,1,384626 +pos,POS-C017810,COc1ccc(C2C(C(=O)O)CC(=O)N2C)cc1,train,8,0,1,44607 +pos,POS-C017811,COc1ccc(C2C(C(=O)O)CCC(=O)N2C)cc1,train,8,0,1,70343 +pos,POS-C017813,COc1ccc(C2C(C(N)=O)=C(C)Nc3nc(CCCO)nn32)cc1,train,5,0,1,525782 +pos,POS-C017814,COc1ccc(C2C(CNC(C)=O)CCCN2C)cc1,train,8,0,1,520974 +pos,POS-C017815,COc1ccc(C2C3=C(CCCC3=O)Nc3c(C(=O)Nc4ccc(F)cc4)cnn32)cc1,train,8,0,1,362944 +pos,POS-C017816,COc1ccc(C2CC(=O)C=C(NC3CCCCCC3)C2)cc1,train,8,0,1,298453 +pos,POS-C017817,COc1ccc(C2CC(=O)C=C(Nc3ccc(Cl)cc3)C2)cc1,train,8,0,1,245052 +pos,POS-C017818,COc1ccc(C2CC(=O)N(C)C3=C2C(=O)CC(C)(C)C3)cc1OC,train,5,0,1,296062 +pos,POS-C017820,COc1ccc(C2CC(=O)Nc3ccc4ccccc4c32)c(OC)c1,train,5,0,1,307642 +pos,POS-C017822,COc1ccc(C2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1O,train,13,0,1,399951 +pos,POS-C017823,COc1ccc(C2CC(=O)c3c(OC)cc(OC)cc3O2)cc1,train,8,0,1,473404 +pos,POS-C017824,COc1ccc(C2CC(=O)c3c(cc(O)c(CC=C(C)C)c3O)O2)cc1,train,5,0,1,314738 +pos,POS-C017825,COc1ccc(C2CC(=O)c3cnc(NC(C)=O)nc3C2)cc1,train,8,0,1,167754 +pos,POS-C017826,COc1ccc(C2CC(C(F)(F)F)n3ncc(C(=O)N(C)Cc4cnn(C)c4C)c3N2)cc1OC,train,8,0,1,356672 +pos,POS-C017829,COc1ccc(C2CC(c3cccc(NS(C)(=O)=O)c3)=NN2C(=O)C2CCCCC2)cc1,train,8,0,1,369406 +pos,POS-C017832,COc1ccc(C2CC(c3ccsc3)=NN2C(C)=O)cc1O,train,10,0,2,127234 +pos,POS-C017833,COc1ccc(C2CCCCN(C(=O)C3CCOC3)C2)cc1,train,5,0,1,477017 +pos,POS-C017835,COc1ccc(C2CCCCN(C(=O)Cc3ccsc3)C2)cc1,train,8,0,1,263355 +pos,POS-C017838,COc1ccc(C2CCCN2C(=O)CCc2nc(=O)c3ccccc3[nH]2)cc1OC,train,8,0,1,354943 +pos,POS-C017839,COc1ccc(C2CCCN2C(=O)Cc2c(C)n[nH]c2C)cc1,train,8,0,1,227319 +pos,POS-C017840,COc1ccc(C2CCCN2C(=O)Cn2c(=O)[nH]c3ccccc3c2=O)cc1,train,5,0,1,311291 +pos,POS-C017841,COc1ccc(C2CCCN2C(=O)NCC2CCOCC2)cc1,train,8,0,1,477082 +pos,POS-C017842,COc1ccc(C2CCCN2C(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)cc1OC,train,8,0,1,494074 +pos,POS-C017843,COc1ccc(C2CCCN2C(=O)Nc2ccnc(C)n2)cc1,train,8,0,1,180963 +pos,POS-C017845,COc1ccc(C2CCCN2C(=O)c2cc(=O)c(OCc3ccccc3)co2)c(OC)c1,train,5,0,1,376935 +pos,POS-C017846,COc1ccc(C2CCCN2C(=O)c2cc3c(=O)n(C)c(=O)n(C)c3s2)cc1,train,5,0,1,482842 +pos,POS-C017847,COc1ccc(C2CCCN2C(=O)c2cnc3n2CCCC3)c(OC)c1,train,7,0,1,484354 +pos,POS-C017849,COc1ccc(C2CCCN2Cc2n[nH]c3c2COCC3)c(OC)c1,train,8,0,1,267046 +pos,POS-C017850,COc1ccc(C2CCCN2Cc2nc(C(=O)O)cs2)c(OC)c1,train,8,0,1,180411 +pos,POS-C017852,COc1ccc(C2CCCN2c2nc(C)cc(C)n2)c(OC)c1,train,7,0,1,227466 +pos,POS-C017853,COc1ccc(C2CCN(C(=O)CCc3c(C)noc3C)C2)cc1,train,8,0,1,264048 +pos,POS-C017854,COc1ccc(C2CCN(C(=O)CCc3nc(-c4ncccn4)no3)C2)cc1,train,8,0,1,539040 +pos,POS-C017856,COc1ccc(C2CCN(C(=O)Cc3cccs3)C2)cc1,train,8,0,1,177935 +pos,POS-C017857,COc1ccc(C2CCN(C(=O)NC3CCN(C4CC4)CC3)C2)cc1,train,8,0,1,300064 +pos,POS-C017858,COc1ccc(C2CCN(C(=O)NCc3ccc(F)cc3)C2)cc1,train,8,0,1,255271 +pos,POS-C017859,COc1ccc(C2CCN(C(=O)Nc3ccc(C(N)=O)cc3)C2)cc1,train,8,0,1,256311 +pos,POS-C017861,COc1ccc(C2CCN(C(=O)c3ccccc3OC)C2)cc1,train,8,0,1,534568 +pos,POS-C017862,COc1ccc(C2CCN(C(=O)c3cn[nH]n3)C2)cc1,train,5,0,1,510081 +pos,POS-C017863,COc1ccc(C2CN(c3nc4ccc(F)cc4o3)CCO2)cc1,train,16,0,1,206344 +pos,POS-C017865,COc1ccc(C2COc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3C2)c(O)c1OC,train,6,0,1,358127 +pos,POS-C017869,COc1ccc(C2Nc3ccccc3C(=O)N2Cc2ccco2)cc1COc1c(C)cc(NC(C)=O)cc1C,train,8,0,1,554144 +pos,POS-C017870,COc1ccc(C2Nc3ccccc3NC3=C2C(=O)NC3)cc1,train,8,0,1,206989 +pos,POS-C017871,COc1ccc(C2Nn3c(nnc3-c3cc4ccccc4o3)S2)cc1,train,8,0,1,200701 +pos,POS-C017872,COc1ccc(C2OC(c3ccc(OC)c(OC)c3)C(C)C2C)cc1OC,train,5,0,1,343855 +pos,POS-C017873,COc1ccc(C2Oc3cc(O)cc(O)c3C(=O)C2C2C(=O)c3c(O)cc(O)cc3OC2c2ccc(O)cc2)cc1,train,5,0,1,408262 +pos,POS-C017874,COc1ccc(C2Oc3cc(O)cc(O)c3C(=O)C2C2C(=O)c3c(O)cc(O)cc3OC2c2ccc(OC)cc2)cc1,train,5,0,1,554342 +pos,POS-C017878,COc1ccc(C2c3cc(OC)c(OC)cc3CCN2C(=O)N[C@@H](CCSC)C(=O)O)cc1,train,8,0,1,370232 +pos,POS-C017881,COc1ccc(C=Nc2ccccc2C(N)=O)c2ccccc12,train,5,0,1,241555 +pos,POS-C017882,COc1ccc(CC(=O)N(CCc2cccs2)Cc2ccco2)cc1OC,train,5,0,1,316663 +pos,POS-C017883,COc1ccc(CC(=O)N(c2ccccc2)c2ccccc2)cc1,train,8,0,1,307618 +pos,POS-C017884,COc1ccc(CC(=O)N/N=C/c2c(C)nn(-c3ccccc3)c2Cl)cc1OC,train,8,0,1,310293 +pos,POS-C017886,COc1ccc(CC(=O)N2CC(=O)Nc3ccccc32)cc1OC,train,5,0,1,211021 +pos,POS-C017888,COc1ccc(CC(=O)N2CC3CN(c4nccc(C)n4)CC3C2)cc1OC,train,8,0,1,322057 +pos,POS-C017889,COc1ccc(CC(=O)N2CCC(CSCc3ccco3)CC2)cc1OC,train,5,0,1,323774 +pos,POS-C017890,COc1ccc(CC(=O)N2CCC(Oc3ccc(C)cn3)C2)cc1,train,8,0,1,259117 +pos,POS-C017891,COc1ccc(CC(=O)N2CCC(S(=O)(=O)Cc3ccco3)C2)cc1OC,train,5,0,1,263547 +pos,POS-C017892,COc1ccc(CC(=O)N2CCC3CN(c4ccc(C(F)(F)F)cn4)CC32)cc1C,train,8,0,1,337206 +pos,POS-C017893,COc1ccc(CC(=O)N2CCCC(Oc3ccncc3)C2)cc1C,train,5,0,1,483944 +pos,POS-C017894,COc1ccc(CC(=O)N2CCCC(c3cnn(C)c3)C2)cc1,train,5,0,1,227734 +pos,POS-C017895,COc1ccc(CC(=O)N2CCCC2c2c(C)n[nH]c2C)cc1F,train,8,0,1,223839 +pos,POS-C017896,COc1ccc(CC(=O)N2CCCN(C3CCN(CC4CC4)C3=O)CC2)cc1Cl,train,8,0,1,344908 +pos,POS-C017898,COc1ccc(CC(=O)N2CCN(CC(O)C3CC3)CC2)cc1,train,8,0,1,477158 +pos,POS-C017901,COc1ccc(CC(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1OC,train,8,0,1,539586 +pos,POS-C017903,COc1ccc(CC(=O)N2CCn3c(C)nnc3C2)cc1Cl,train,8,0,1,95391 +pos,POS-C017904,COc1ccc(CC(=O)NC(/N=C(\NC#N)Nc2cccc3ncccc23)C(C)(C)C)cc1OC,train,8,0,1,387360 +pos,POS-C017906,COc1ccc(CC(=O)NC(c2ccccc2)C2CCCC2)cc1,train,9,0,1,543020 +pos,POS-C017908,COc1ccc(CC(=O)NCC(c2cccs2)N2CCc3ccccc32)cc1,train,8,0,1,353421 +pos,POS-C017910,COc1ccc(CC(=O)NCC2(O)CCOCC2)cc1OC,train,5,0,1,152129 +pos,POS-C017911,COc1ccc(CC(=O)NCC2Cc3ccccc3CO2)cc1,train,8,0,1,534536 +pos,POS-C017912,COc1ccc(CC(=O)NCCCCc2ccccc2)cc1OC,train,8,0,1,295992 +pos,POS-C017913,COc1ccc(CC(=O)NCCCN2CCOCC2)cc1OC,train,8,0,1,195649 +pos,POS-C017914,COc1ccc(CC(=O)NCCCS(=O)(=O)N2CCN(c3ccccn3)CC2)cc1,train,8,0,1,488666 +pos,POS-C017915,COc1ccc(CC(=O)NCCCn2ccnc2)cc1OC,train,8,0,1,145645 +pos,POS-C017916,COc1ccc(CC(=O)NCCS(=O)(=O)N2CCN(c3ccccc3)CC2)cc1OC,train,8,0,1,344533 +pos,POS-C017917,COc1ccc(CC(=O)NCCn2ccc3ccccc32)cc1,train,8,0,1,252325 +pos,POS-C017918,COc1ccc(CC(=O)NCCn2nc(C)c(-c3ccsc3)c2C)cc1OC,train,8,0,1,320048 +pos,POS-C017919,COc1ccc(CC(=O)NCc2cc(-c3cccs3)on2)cc1,train,5,0,1,466713 +pos,POS-C017920,COc1ccc(CC(=O)NCc2ccnc(N(C)C)n2)cc1,train,13,0,2,519394 +pos,POS-C017922,COc1ccc(CC(=O)NNC(=O)CCc2ccccc2)cc1,train,5,0,1,217462 +pos,POS-C017924,COc1ccc(CC(=O)NNC(=S)Nc2ccccc2)cc1Br,train,5,0,1,516548 +pos,POS-C017926,COc1ccc(CC(=O)N[C@@H](CO)C(=O)O)cc1,train,5,0,1,28676 +pos,POS-C017927,COc1ccc(CC(=O)Nc2cc(N3CCCS3(=O)=O)ccc2C)cc1OC,train,8,0,1,292804 +pos,POS-C017929,COc1ccc(CC(=O)Nc2ccc(-c3nc(Cn4nc(C)cc4C)c(C)o3)cc2)cc1,train,6,0,1,377414 +pos,POS-C017930,COc1ccc(CC(=O)Nc2ccc(/C(C)=N/NC(=O)Cc3ccc(Br)cc3)cc2)cc1,train,5,0,1,494853 +pos,POS-C017931,COc1ccc(CC(=O)Nc2ccc3c(c2)CCC3)cc1OC,train,5,0,1,534624 +pos,POS-C017932,COc1ccc(CC(=O)Nc2ccc3c(c2)CN(C(=O)c2ccco2)CC3)cc1OC,train,8,0,1,365574 +pos,POS-C017933,COc1ccc(CC(=O)Nc2ccc3c(c2)N(C(=O)c2cccs2)CC3)cc1OC,train,8,0,1,351100 +pos,POS-C017934,COc1ccc(CC(=O)Nc2cccc(C(=O)NCc3ccco3)c2)cc1,train,8,0,1,308797 +pos,POS-C017937,COc1ccc(CC(=O)Nc2nc3c(s2)CCc2ccccc2-3)cc1OC,train,5,0,1,308703 +pos,POS-C017940,COc1ccc(CC(=O)OCC(=O)c2ccc(OC)cc2)cc1,train,5,0,1,473379 +pos,POS-C017941,COc1ccc(CC(=O)OCc2cc(-c3cc4ccccc4o3)on2)cc1OC,train,5,0,1,330953 +pos,POS-C017943,COc1ccc(CC(C)(C)NC[C@H](O)c2cc(O)cc3c2OCC(=O)N3)cc1,train,16,0,1,488306 +pos,POS-C017944,COc1ccc(CC(C)(O)CNC(=O)c2cccc(C#N)c2)cc1,train,5,0,1,252729 +pos,POS-C017948,COc1ccc(CC(C)C(=O)Nc2cc(C3CC3)[nH]n2)cc1,train,8,0,1,183050 +pos,POS-C017949,COc1ccc(CC(C)C(=O)Nc2cn(C)nn2)cc1,train,8,0,1,72043 +pos,POS-C017950,COc1ccc(CC(C)C(C)Cc2ccc(OC)c(OC)c2)cc1OC,train,5,0,1,345537 +pos,POS-C017951,COc1ccc(CC(C)CNC(=O)N2CCn3cnnc3C2)cc1OC,train,8,0,1,234031 +pos,POS-C017953,COc1ccc(CC(NC(C)=O)C(=O)O)cc1,train,5,0,1,450346 +pos,POS-C017955,COc1ccc(CC2C(=O)NC(C)C(=O)N(C)C3Cc4ccc(cc4)Oc4cc(ccc4OC4OC(CO)C(O)C(O)C4O)CC(C(=O)NC(C)C(=O)NC(CCC(=O)O)C(=O)N2C)N(C)C3=O)cc1,train,8,0,1,423539 +pos,POS-C017956,COc1ccc(CC2CCCN(C(=O)C3CCNC(=O)C3)C2)cc1,train,8,0,1,268419 +pos,POS-C017957,COc1ccc(CC2CCN(C(=O)C(O)c3cccnc3)CC2)cc1,train,8,0,1,483810 +pos,POS-C017958,COc1ccc(CC2CCN(C(=O)NCCNC(=O)C(C)C)CC2)cc1,train,8,0,1,301662 +pos,POS-C017959,COc1ccc(CC2NCCc3cc(OC)c(OC)cc32)cc1OC,train,8,0,1,296046 +pos,POS-C017960,COc1ccc(CC2S/C(=N\N=C\c3ccco3)N(c3ccccc3)C2=O)cc1,train,8,0,1,330514 +pos,POS-C017961,COc1ccc(CCC(=O)N(C)C2CCNCC2)cc1,train,8,0,1,520953 +pos,POS-C017964,COc1ccc(CCC(=O)N/N=C/c2c[nH]c3ccccc23)cc1,train,8,0,1,249309 +pos,POS-C017965,COc1ccc(CCC(=O)N2CC(N3CC4CCCC4C3)C2)c(OC)c1,train,5,0,1,325750 +pos,POS-C017968,COc1ccc(CCC(=O)N2CCCC(c3n[nH]c(C)n3)C2)cc1,train,8,0,1,476626 +pos,POS-C017969,COc1ccc(CCC(=O)N2CCCC3(C2)OC(=O)c2ccccc23)c(OC)c1,train,8,0,1,492538 +pos,POS-C017971,COc1ccc(CCC(=O)N2CCN(c3ccnc(C(F)(F)F)c3)C(=O)C2)cc1,train,8,0,1,281766 +pos,POS-C017972,COc1ccc(CCC(=O)N2CCN(c3cnn4c(C5CC5)nnc4c3)CC2)cc1,train,6,0,1,341381 +pos,POS-C017973,COc1ccc(CCC(=O)N2CCN(c3ncnc4c3nnn4C)CC2)cc1,train,8,0,1,263209 +pos,POS-C017976,COc1ccc(CCC(=O)NCC(OC)c2cccc(OC)c2)cc1,train,8,0,1,296087 +pos,POS-C017977,COc1ccc(CCC(=O)NCCC(CCO)c2cccs2)cc1,train,8,0,1,480740 +pos,POS-C017978,COc1ccc(CCC(=O)NCCCS(=O)(=O)N2CCN(c3ccccc3)CC2)cc1,train,5,0,1,359652 +pos,POS-C017979,COc1ccc(CCC(=O)NCCn2nc(-c3ccccc3)ccc2=O)cc1,train,8,0,1,336180 +pos,POS-C017980,COc1ccc(CCC(=O)NCCn2nc(C)c(-c3cccs3)c2C)cc1,train,8,0,1,319958 +pos,POS-C017981,COc1ccc(CCC(=O)NCCn2ncc3c(=O)n(Cc4ccccc4F)cnc32)cc1,train,8,0,1,548860 +pos,POS-C017982,COc1ccc(CCC(=O)NCc2ccccc2Cl)cc1,train,5,0,1,467749 +pos,POS-C017983,COc1ccc(CCC(=O)NCc2cccnc2OC)cc1,train,8,0,1,180001 +pos,POS-C017984,COc1ccc(CCC(=O)Nc2c3c(nn2-c2ccc(Cl)cc2)CSC3)cc1,train,5,0,1,307806 +pos,POS-C017985,COc1ccc(CCC(=O)Nc2cc(N3CCCS3(=O)=O)ccc2OC)cc1,train,8,0,1,292812 +pos,POS-C017986,COc1ccc(CCC(=O)Nc2cc(OC)ccc2OC)cc1,train,5,0,1,222937 +pos,POS-C017987,COc1ccc(CCC(=O)Nc2cc3c(cc2C)N(C)S(=O)(=O)N3C)cc1,train,5,0,1,262491 +pos,POS-C017988,COc1ccc(CCC(=O)Nc2ccc(N3CCCCS3(=O)=O)cc2)cc1,train,8,0,1,292653 +pos,POS-C017989,COc1ccc(CCC(=O)Nc2ccc(OC)c(N3CCCCC3=O)c2)cc1,train,8,0,1,545834 +pos,POS-C017990,COc1ccc(CCC(=O)Nc2ccc3c(c2)CN(C(=O)c2cccs2)CC3)cc1,train,8,0,1,365427 +pos,POS-C017992,COc1ccc(CCC(=O)Nc2ccc3ncnc(N4CCCCC4)c3c2)cc1,train,6,0,1,356039 +pos,POS-C017993,COc1ccc(CCC(=O)Nc2cccc3ccc(C)nc23)cc1,train,8,0,1,282360 +pos,POS-C017994,COc1ccc(CCC(=O)Nc2cnn(-c3ncncc3N3CCC(C)CC3)c2)cc1,train,5,0,1,547814 +pos,POS-C017995,COc1ccc(CCC(=O)Nc2nc3ccc(C)cc3s2)cc1,train,5,0,1,210047 +pos,POS-C017997,COc1ccc(CCCC(=O)Nc2cc(C)ccc2C)cc1C,train,8,0,1,295880 +pos,POS-C017998,COc1ccc(CCCC(=O)Nc2ccc3ccccc3c2)cc1,train,8,0,1,541990 +pos,POS-C017999,COc1ccc(CCCC(=O)Nc2cccc(F)c2C)c(C)c1,train,10,0,2,258610 +pos,POS-C018001,COc1ccc(CCCn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1,train,5,0,1,280768 +pos,POS-C018002,COc1ccc(CCN(C)CCCC(C#N)(c2cc(OC)c(OC)c(OC)c2)C(C)C)cc1OC,train,8,0,1,553263 +pos,POS-C018004,COc1ccc(CCN(C)CCCN2CCc3cc(OC)c(OC)cc3CC2=O)cc1OC,train,11,0,1,551721 +pos,POS-C018005,COc1ccc(CCN(C)CCCOc2ccc(S(=O)(=O)c3c(C(C)C)cn4ccccc34)cc2)cc1OC,train,8,0,1,554202 +pos,POS-C018006,COc1ccc(CCN(C)CCCOc2ccc(S(=O)(=O)c3c(C(C)C)n(C)c4ccccc34)cc2)cc1OC,train,8,0,1,411011 +pos,POS-C018008,COc1ccc(CCN(C)CCC[C@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC,train,13,0,1,396263 +pos,POS-C018013,COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1,train,13,0,1,399001 +pos,POS-C018014,COc1ccc(CCN2CCN(CCCc3ccccc3)CC2)cc1OC,train,8,0,1,548120 +pos,POS-C018017,COc1ccc(CCNC(=O)/C=C/c2ccc(O)c(O)c2)cc1,train,8,0,1,215738 +pos,POS-C018018,COc1ccc(CCNC(=O)C(=O)NC2CC3(COC(C)C3)C2)cc1OC,train,5,0,1,299022 +pos,POS-C018019,COc1ccc(CCNC(=O)C2CCN(CC(=O)Nc3ccc(C)cc3)CC2)cc1,train,8,0,1,371067 +pos,POS-C018020,COc1ccc(CCNC(=O)C2CCN(S(=O)(=O)N(CC(C)C)CC(C)C)CC2)cc1OC,train,7,0,1,494448 +pos,POS-C018022,COc1ccc(CCNC(=O)C2CCN(c3ccc(-c4ccccc4)nn3)CC2)cc1OC,train,5,0,1,496027 +pos,POS-C018024,COc1ccc(CCNC(=O)CN2CCN(c3ncnc4c3nnn4C)CC2)cc1OC,train,8,0,1,324687 +pos,POS-C018025,COc1ccc(CCNC(=O)CN2c3cc(F)ccc3N(C)S2(=O)=O)cc1OC,train,8,0,1,258526 +pos,POS-C018026,COc1ccc(CCNC(=O)COc2cccc3c2OC(C)(C)C3)cc1OC,train,8,0,1,342760 +pos,POS-C018027,COc1ccc(CCNC(=O)COc2coc(CN3c4ccccc4CC3C)cc2=O)cc1OC,train,8,0,1,393213 +pos,POS-C018029,COc1ccc(CCNC(=O)Cc2sc(C)nc2C)cc1,train,8,0,1,142392 +pos,POS-C018030,COc1ccc(CCNC(=O)Cn2c(-c3nnc(C)o3)cc3ccccc32)cc1OC,train,8,0,1,353872 +pos,POS-C018031,COc1ccc(CCNC(=O)Cn2c(-n3nc(C)cc3C)nc3c(c2=O)CCC3)cc1OC,train,8,0,1,369719 +pos,POS-C018032,COc1ccc(CCNC(=O)Cn2cncc(C)c2=O)cc1,train,8,0,1,138630 +pos,POS-C018033,COc1ccc(CCNC(=O)Cn2nc(C)ccc2=O)cc1,train,5,0,1,138654 +pos,POS-C018034,COc1ccc(CCNC(=O)Cn2nnc3ccccc3c2=O)cc1OC,train,5,0,1,254235 +pos,POS-C018036,COc1ccc(CCNC(=O)N2CCC(Oc3nccnc3OC)C2)cc1,train,5,0,1,265669 +pos,POS-C018037,COc1ccc(CCNC(=O)N2CCC3CN(c4ccc(C(F)(F)F)cn4)CC32)cc1,train,8,0,1,545594 +pos,POS-C018038,COc1ccc(CCNC(=O)N2CCN(C3CC3)C(=O)C2)cc1F,train,5,0,1,186283 +pos,POS-C018039,COc1ccc(CCNC(=O)N2CCN(Cc3nnnn3-c3cccc(F)c3)CC2)cc1,train,8,0,1,340714 +pos,POS-C018043,COc1ccc(CCNC(=O)NCC(O)c2ccc(C(F)(F)F)cc2)cc1,train,5,0,1,479611 +pos,POS-C018044,COc1ccc(CCNC(=O)NCC2CC(=O)N(c3ccc(F)cc3)C2)cc1,train,8,0,1,317256 +pos,POS-C018045,COc1ccc(CCNC(=O)NCC2CCN(Cc3ccsc3)CC2)cc1,train,5,0,1,325123 +pos,POS-C018046,COc1ccc(CCNC(=O)OCc2ccccc2)cc1OC,train,5,0,1,222960 +pos,POS-C018047,COc1ccc(CCNC(=O)[C@H](Cc2ccccc2)N2Cc3ccccc3C2=O)cc1OC,train,7,0,1,392322 +pos,POS-C018048,COc1ccc(CCNC(=O)[C@H](Cc2ccccc2)n2cnnn2)cc1,train,5,0,1,257233 +pos,POS-C018049,COc1ccc(CCNC(=O)[C@H](Cc2ccccc2)n2cnnn2)cc1OC,train,5,0,1,290674 +pos,POS-C018050,COc1ccc(CCNC(=O)[C@H](NC(=O)c2cc3ccccc3[nH]2)C(C)C)cc1,train,5,0,1,547542 +pos,POS-C018051,COc1ccc(CCNC(=O)c2c(-n3cnnn3)sc(C)c2C)cc1,train,5,0,1,177549 +pos,POS-C018052,COc1ccc(CCNC(=O)c2cc(-c3ccccc3)n(C3CCS(=O)(=O)C3)n2)cc1,train,5,0,1,547261 +pos,POS-C018054,COc1ccc(CCNC(=O)c2cc3nc(C)ccc3o2)cc1,train,8,0,1,210141 +pos,POS-C018056,COc1ccc(CCNC(=O)c2cncc(C)n2)cc1OC,train,5,0,1,138604 +pos,POS-C018057,COc1ccc(CCNC(=O)c2nc3ncccn3n2)cc1OC,train,5,0,1,132016 +pos,POS-C018059,COc1ccc(CCNC(=S)Nc2c(Cl)cncc2Cl)cc1OC,train,5,0,1,129360 +pos,POS-C018060,COc1ccc(CCNC(=S)Nc2cccc(Cl)c2)cc1,train,5,0,1,129718 +pos,POS-C018061,COc1ccc(CCNCC(O)COc2cccc(C)c2)cc1OC,train,16,0,1,298509 +pos,POS-C018062,COc1ccc(CCNCCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC,train,8,0,1,389289 +pos,POS-C018063,COc1ccc(CCNCc2c(OC)ccc3ccccc23)cc1,train,8,0,1,316423 +pos,POS-C018064,COc1ccc(CCNCc2ccc(OCc3ccc(Cl)nc3)c(OC)c2)cc1OC,train,8,0,1,367847 +pos,POS-C018065,COc1ccc(CCNCc2ccc3c(c2)OCCO3)cc1OC,train,5,0,1,263457 +pos,POS-C018066,COc1ccc(CCNCc2cnc(SC)nc2)cc1OC,train,5,0,1,520115 +pos,POS-C018069,COc1ccc(CCNc2cnc3ccccc3n2)cc1OC,train,8,0,1,473914 +pos,POS-C018070,COc1ccc(CCNc2nc(C)nc3c2CCC3)cc1OC,train,7,0,1,227744 +pos,POS-C018071,COc1ccc(CCNc2nc3c(S(C)(=O)=O)cccc3s2)cc1,train,8,0,1,171567 +pos,POS-C018072,COc1ccc(CCNc2ncc3c(=O)n(-c4cccc(F)c4)c(=O)[nH]c3n2)cc1OC,train,5,0,1,331291 +pos,POS-C018073,COc1ccc(CCNc2nccc(C(F)(F)F)n2)cc1OC,train,8,0,1,92566 +pos,POS-C018075,COc1ccc(CCNc2ncnc3sccc23)cc1OC,train,8,0,1,517443 +pos,POS-C018076,COc1ccc(CCO[C@@H]2CCCC[C@H]2N2CC[C@@H](O)C2)cc1OC,train,16,0,1,540998 +pos,POS-C018077,COc1ccc(CCS(=O)(=O)NCC(c2ccsc2)n2nc(C)cc2C)cc1,train,8,0,1,295161 +pos,POS-C018078,COc1ccc(CCS(=O)(=O)NCC2CCN(C(=O)Oc3ccccc3)CC2)cc1,train,8,0,1,343204 +pos,POS-C018080,COc1ccc(CCS(=O)(=O)NCCc2ccc(-c3ccnn3C)cc2)cc1,train,5,0,1,320018 +pos,POS-C018081,COc1ccc(CCS(=O)(=O)Nc2ccc3c(c2)N(C(=O)c2ccccc2)CCC3)cc1,train,8,0,1,377256 +pos,POS-C018082,COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@H](c2cc(OC)c(OC)c(OC)c2)C2CCCCC2)c2cccc(OCC(=O)O)c2)cc1OC,train,8,0,1,420670 +pos,POS-C018083,COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@H](c2cc(OC)c(OC)c(OC)c2)C2CCCCC2)c2cccc(OCCN3CCOCC3)c2)cc1OC,train,8,0,1,500024 +pos,POS-C018084,COc1ccc(CCc2cc(=O)c3ccccc3n2C)cc1OC,train,8,0,1,285714 +pos,POS-C018085,COc1ccc(CCc2cc(OC)c(O)c(OC)c2)cc1OC,train,8,0,1,226613 +pos,POS-C018086,COc1ccc(CCc2cc(OC)c(OC)c(OC)c2)cc1O,train,8,0,1,226597 +pos,POS-C018088,COc1ccc(CCc2nc3cc(-c4c(C)noc4C)ccc3n2C[C@H](C)N2CCOCC2)cc1Cl,train,8,0,1,553083 +pos,POS-C018089,COc1ccc(CCn2c(-c3cccs3)nc3c(c(=O)c4ccccc4n3C)c2=O)cc1,train,8,0,1,374124 +pos,POS-C018090,COc1ccc(CCn2c(=O)[nH]c3cccnc3c2=O)cc1OC,train,5,0,1,168205 +pos,POS-C018091,COc1ccc(CCn2c(=O)c3ncccc3n(CC(=O)Nc3ccc(F)cc3)c2=O)cc1OC,train,8,0,1,494824 +pos,POS-C018092,COc1ccc(CCn2c(=O)c3ncccc3n(Cc3cccc(C(F)(F)F)c3)c2=O)cc1OC,train,8,0,1,374291 +pos,POS-C018093,COc1ccc(CCn2c(C)c3c(=O)n(-c4nc5ccccc5s4)[nH]c3cc2=O)cc1,train,5,0,1,349388 +pos,POS-C018094,COc1ccc(CCn2c(C)nc(=O)c(-c3ccccc3)c2C)cc1OC,train,6,0,1,337628 +pos,POS-C018095,COc1ccc(CCn2cc(-c3nc(C)no3)ccc2=O)cc1,train,5,0,1,167778 +pos,POS-C018096,COc1ccc(CN(C(=O)CCN2C(=O)c3ccccc3S2(=O)=O)c2ccccc2O)cc1,train,5,0,1,363869 +pos,POS-C018098,COc1ccc(CN(C(=O)c2cc(S(=O)(=O)Nc3ccccc3F)c[nH]2)C2CC2)cc1,train,5,0,1,333794 +pos,POS-C018099,COc1ccc(CN(C(=O)c2ccc(OCC(C)C)cc2)c2ccccn2)cc1OC,train,8,0,1,378749 +pos,POS-C018100,COc1ccc(CN(C)C(=O)c2ccc(C(=O)O)s2)c(OC)c1,train,5,0,1,132980 +pos,POS-C018101,COc1ccc(CN(C)C2CCN(C)CC2)cc1Br,train,8,0,1,111972 +pos,POS-C018102,COc1ccc(CN(C)C2CN(c3nccnc3C#N)C2)cc1,train,5,0,1,177079 +pos,POS-C018104,COc1ccc(CN(CCN(C)C)c2ccccn2)cc1,train,16,0,1,470185 +pos,POS-C018105,COc1ccc(CN(c2cccc(F)n2)S(=O)(=O)c2cc3cn[nH]c3cc2F)c(OC)c1,train,5,0,1,305024 +pos,POS-C018106,COc1ccc(CN(c2nccs2)S(=O)(=O)c2ccc3[nH]c(=O)oc3c2)c(OC)c1,train,5,0,1,243836 +pos,POS-C018107,COc1ccc(CN2C(=O)C(N)c3ccccc3-c3ccccc32)cc1,train,8,0,1,331511 +pos,POS-C018109,COc1ccc(CN2C3CC2CN(c2ccc(-c4cc(OCC(C)(C)O)cn5ncc(C#N)c45)cn2)C3)cn1,train,14,0,1,402698 +pos,POS-C018111,COc1ccc(CN2CC(Oc3ccncc3)C2)cc1OC,train,5,0,1,179996 +pos,POS-C018113,COc1ccc(CN2CCC(NC(=O)c3c(C)cc(C)[nH]c3=O)CC2)cc1OC,train,8,0,1,344392 +pos,POS-C018114,COc1ccc(CN2CCC(NC(=O)c3cnccn3)C2)cn1,train,5,0,1,140076 +pos,POS-C018115,COc1ccc(CN2CCC(NS(=O)(=O)c3ccccc3)C2)cn1,train,8,0,1,183828 +pos,POS-C018116,COc1ccc(CN2CCC(Oc3ncc(-c4cnn(C)c4)cn3)CC2)cc1F,train,8,0,1,317306 +pos,POS-C018118,COc1ccc(CN2CCC(c3ccc4nc(C(=O)N5CCN(Cc6ccc(C(F)(F)F)cc6)CC5)[nH]c4c3)CC2)cn1,train,5,0,1,410556 +pos,POS-C018120,COc1ccc(CN2CCN(C(=O)CCc3ccccc3)CC2)cn1,train,8,0,1,295008 +pos,POS-C018121,COc1ccc(CN2CCN(C(=O)Cn3c(C)ccc3C)CC2)c(OC)c1OC,train,5,0,1,345776 +pos,POS-C018122,COc1ccc(CN2CCN(C(=O)NC(C)(C)C)CC2)cn1,train,5,0,1,465192 +pos,POS-C018126,COc1ccc(CN2CCN(Cc3ccco3)CC2)cc1OC,train,8,0,1,230857 +pos,POS-C018128,COc1ccc(CN2CCN(S(=O)(=O)C3CC3)CC2)cn1,train,8,0,1,76959 +pos,POS-C018129,COc1ccc(CN2CCN(c3ccccc3C)CC2)cc1C,train,8,0,1,484539 +pos,POS-C018130,COc1ccc(CN2CCN(c3ncccn3)CC2)cc1F,train,8,0,1,137493 +pos,POS-C018131,COc1ccc(CN2CCNC(=O)C2CC(=O)O)c(C)c1C,train,5,0,1,148680 +pos,POS-C018133,COc1ccc(CN2CCOC(C(=O)N3CCCC3)C2)cc1F,train,8,0,1,189661 +pos,POS-C018134,COc1ccc(CN2C[C@@H]3c4ccc(OC)cc4OC[C@]3(C(=O)O)C2)cc1,train,8,0,1,316668 +pos,POS-C018135,COc1ccc(CNC(=O)C(C)Sc2ccc(C)cc2)cc1,train,5,0,1,222653 +pos,POS-C018136,COc1ccc(CNC(=O)C(C)n2nc(C)ccc2=O)cc1,train,5,0,1,138680 +pos,POS-C018138,COc1ccc(CNC(=O)C2CCN(S(C)(=O)=O)CC2)cc1,train,5,0,1,110741 +pos,POS-C018139,COc1ccc(CNC(=O)CN2CCC(N3C(=O)O[C@H]4CNC[C@H]43)CC2)cc1,train,8,0,1,299408 +pos,POS-C018140,COc1ccc(CNC(=O)CSc2nc3c(c(C(F)(F)F)c2C#N)CCCCC3)cc1,train,5,0,1,489747 +pos,POS-C018144,COc1ccc(CNC(=O)Cn2nc(C(F)(F)F)cc2C)cc1,train,5,0,1,92561 +pos,POS-C018146,COc1ccc(CNC(=O)N2CC3(C2)C(C(N)=O)CCS3(=O)=O)cc1,train,5,0,1,146057 +pos,POS-C018147,COc1ccc(CNC(=O)N2CC3CC2C(=O)O3)cc1OC,train,5,0,1,99741 +pos,POS-C018149,COc1ccc(CNC(=O)N2CCC(O)CC(C)(C)C2)nc1,train,8,0,1,464914 +pos,POS-C018150,COc1ccc(CNC(=O)N2CCC(Oc3nccnc3OC)C2)cc1OC,train,5,0,1,265753 +pos,POS-C018152,COc1ccc(CNC(=O)N2CCCC(Oc3cnccn3)C2)cc1,train,5,0,1,225852 +pos,POS-C018153,COc1ccc(CNC(=O)N2CCCC(c3nc(C4CC4)no3)C2)cc1,train,5,0,1,535790 +pos,POS-C018156,COc1ccc(CNC(=O)N2CCN(C(=O)c3cc4n(n3)CCCC4)CC2)cc1,train,8,0,1,543677 +pos,POS-C018157,COc1ccc(CNC(=O)N2CCN(CC(O)c3ccco3)CC2)cc1,train,5,0,1,267292 +pos,POS-C018159,COc1ccc(CNC(=O)N2CCN(Cc3nc(-c4cccs4)cs3)CC2)cc1,train,8,0,1,318293 +pos,POS-C018160,COc1ccc(CNC(=O)N2C[C@@H]3CN(S(=O)(=O)c4cccc(F)c4)C[C@H](C2)O3)cc1,train,5,0,1,317293 +pos,POS-C018161,COc1ccc(CNC(=O)NC23CC4CC(CC(C4)C2)C3)cc1O,train,8,0,1,268401 +pos,POS-C018163,COc1ccc(CNC(=O)NC2CCC23CCOCC3)cc1,train,5,0,1,192615 +pos,POS-C018166,COc1ccc(CNC(=O)NCC2(O)CCCC2)cc1OC,train,8,0,1,152614 +pos,POS-C018168,COc1ccc(CNC(=O)NCc2nnc3ccccn23)cc1,train,16,0,1,131740 +pos,POS-C018169,COc1ccc(CNC(=O)Nc2ccccc2-c2cn3ccccc3n2)cc1,train,8,0,1,331912 +pos,POS-C018171,COc1ccc(CNC(=O)[C@H](Cc2ccccc2)NC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1,train,8,0,1,395851 +pos,POS-C018172,COc1ccc(CNC(=O)[C@H](NC(=O)c2cc3ccccc3[nH]2)C(C)C)cc1,train,5,0,1,339522 +pos,POS-C018173,COc1ccc(CNC(=O)[C@H]2CC2(C)C)cc1Cl,train,5,0,1,70983 +pos,POS-C018174,COc1ccc(CNC(=O)c2cc(-c3cncc(C)c3)ncc2-c2nccs2)nc1OC,train,7,0,1,350217 +pos,POS-C018175,COc1ccc(CNC(=O)c2cc(-c3cncc(Cl)c3)cnc2-c2ccccn2)nc1OC,train,5,0,1,362210 +pos,POS-C018177,COc1ccc(CNC(=O)c2cc(C3CC3)ncn2)c(OC)c1,train,5,0,1,175776 +pos,POS-C018178,COc1ccc(CNC(=O)c2cc3sccc3n2C)cc1,train,5,0,1,127050 +pos,POS-C018179,COc1ccc(CNC(=O)c2ccc3c(c2)CC(=O)N3C)cc1,train,5,0,1,210377 +pos,POS-C018180,COc1ccc(CNC(=O)c2ccc3c(c2)N(C)C(=O)C2CCCCN32)c(OC)c1,train,5,0,1,356877 +pos,POS-C018181,COc1ccc(CNC(=O)c2ccc3c(c2)OCO3)c(OC)c1,train,5,0,1,523440 +pos,POS-C018182,COc1ccc(CNC(=O)c2ccc3c(c2)nnn3C)cc1,train,5,0,1,127924 +pos,POS-C018183,COc1ccc(CNC(=O)c2ccc3nc(C)cn3n2)c(OC)c1,train,8,0,1,172540 +pos,POS-C018185,COc1ccc(CNC(=O)c2ccnc3c(C(N)=O)cnn23)cc1,train,5,0,1,124779 +pos,POS-C018186,COc1ccc(CNC(=O)c2cn3c(n2)CCCC3)cc1OC,train,8,0,1,183552 +pos,POS-C018187,COc1ccc(CNC(=O)c2cnc(OC)nc2)c(OC)c1,train,5,0,1,96966 +pos,POS-C018188,COc1ccc(CNC(=O)c2cnc3ccc(C)cn3c2=O)cc1,train,5,0,1,207447 +pos,POS-C018189,COc1ccc(CNC(=O)c2cnn(C(C)C)c2C)cc1,train,9,0,1,145338 +pos,POS-C018190,COc1ccc(CNC(=O)c2nn(-c3ccccc3)c3ccccc3c2=O)c(OC)c1,train,8,0,1,363093 +pos,POS-C018193,COc1ccc(CNC2CC(C(C)C)OC(C(C)C)C2)cc1,train,10,0,1,536911 +pos,POS-C018194,COc1ccc(CNCCC(c2ccc(C)cc2)c2ccco2)cc1,train,8,0,1,340292 +pos,POS-C018195,COc1ccc(CNCCCN2CCOCC2)c(OC)c1OC,train,8,0,1,526884 +pos,POS-C018198,COc1ccc(CNC[C@H]2C[C@@H](O)CN2c2cc(N(C)C)ncn2)cc1C#N,train,8,0,1,540388 +pos,POS-C018201,COc1ccc(CNCc2csc(-c3ccc4c(c3)OCO4)n2)cc1OC,train,8,0,1,538477 +pos,POS-C018202,COc1ccc(CNCc2nnc3n2CCOCC3)c(Cl)c1,train,5,0,1,102090 +pos,POS-C018203,COc1ccc(CN[S+]([O-])c2ccc(OC(F)(F)F)cc2)c(OC)c1,train,5,0,1,126372 +pos,POS-C018205,COc1ccc(CNc2cc(-n3cncn3)ncn2)c(OC)c1,train,5,0,1,457984 +pos,POS-C018206,COc1ccc(CNc2nc(Cl)nc3c2ncn3C(C)C)cc1,train,13,0,2,133481 +pos,POS-C018210,COc1ccc(CNc2nc(SC)ncc2C)c(OC)c1,train,7,0,1,102975 +pos,POS-C018211,COc1ccc(CNc2ncnc(C3CC3)c2F)c(OC)c1,train,8,0,1,134212 +pos,POS-C018212,COc1ccc(CNc2ncnc3c(C(=O)O)csc23)c(OC)c1,train,7,0,1,124480 +pos,POS-C018213,COc1ccc(COCC(=O)N2CCCC2C(=O)N(C)C)cc1,train,5,0,1,192914 +pos,POS-C018215,COc1ccc(COc2ccc(Cc3cnc(N)nc3N)cc2OC)cc1,train,8,0,1,287722 +pos,POS-C018218,COc1ccc(CSc2ccc(-n3nc(C)cc3C)nn2)cc1,train,8,0,1,172917 +pos,POS-C018219,COc1ccc(CSc2nc3ccccc3n2C)cc1F,train,8,0,1,123589 +pos,POS-C018220,COc1ccc(C[C@@H]2c3cc(Oc4cc(C[C@@H]5c6cc(O)c(OC)cc6CCN5C)ccc4O)c(OC)cc3CCN2C)cc1,train,5,0,1,555643 +pos,POS-C018221,COc1ccc(C[C@@H]2c3cc(Oc4cc(C[C@@H]5c6cc(OC)c(OC)cc6CCN5C)ccc4O)c(OC)cc3CCN2C)cc1,train,4,0,1,417911 +pos,POS-C018222,COc1ccc(C[C@H](N)C(=O)N[C@H]2[C@@H](O)[C@H](n3cnc4c(N(C)C)ncnc43)O[C@@H]2CO)cc1,train,13,0,1,344838 +pos,POS-C018224,COc1ccc(C[C@H]2NC[C@H](O)[C@H]2OC(C)=O)cc1,train,8,0,1,74676 +pos,POS-C018227,COc1ccc(Cc2cnc(N)nc2N)cc1OC,train,8,0,1,45929 +pos,POS-C018228,COc1ccc(Cc2n[nH]c(N3CCOCC3)nc2=O)cc1,train,17,0,1,100633 +pos,POS-C018229,COc1ccc(Cc2n[nH]c(Nc3cc(C)cc(C)c3)nc2=O)cc1OC,train,8,0,1,287756 +pos,POS-C018230,COc1ccc(Cc2n[nH]c(SCC(C)=O)nc2=O)cc1,train,7,0,1,64140 +pos,POS-C018232,COc1ccc(Cc2nc(=O)c3c(C)nc([C@@H](CCCc4ccccc4)[C@@H](C)O)n3[nH]2)cc1OC,train,8,0,1,394625 +pos,POS-C018234,COc1ccc(Cc2nc(Cn3ccnc3)no2)cc1OC,train,13,0,2,457526 +pos,POS-C018235,COc1ccc(Cc2nc3c4c(C)c(C)n(CCCN(C)C)c4ncn3n2)cc1OC,train,8,0,1,359331 +pos,POS-C018236,COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC,train,16,0,1,285823 +pos,POS-C018237,COc1ccc(Cc2nn3c(-c4cccnc4)nnc3s2)cc1,train,8,0,1,119510 +pos,POS-C018239,COc1ccc(Cc2nn3c(C(C)C)nnc3s2)cc1OC,train,8,0,1,100455 +pos,POS-C018242,COc1ccc(Cc2nnc3sc(-c4ccccn4)nn23)cc1,train,8,0,1,119531 +pos,POS-C018243,COc1ccc(Cc2noc(C3CCc4ncnn4C3)n2)cc1,train,8,0,1,131684 +pos,POS-C018244,COc1ccc(Cl)c(-c2ccc(NC(=O)c3ccnn3C)nc2N)c1,train,8,0,1,163562 +pos,POS-C018245,COc1ccc(Cl)c(C(=O)O)n1,train,5,0,1,432806 +pos,POS-C018247,COc1ccc(Cl)c2sc(N(CCCN(C)C)C(=O)C3=COCCO3)nc12,train,8,0,1,223423 +pos,POS-C018248,COc1ccc(Cl)c2sc(N(CCN(C)C)C(=O)c3ccno3)nc12,train,5,0,1,129908 +pos,POS-C018250,COc1ccc(Cl)c2sc(N3CCCC(CO)C3)nc12,train,6,0,1,68075 +pos,POS-C018251,COc1ccc(Cl)c2sc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc12,train,5,0,1,486176 +pos,POS-C018253,COc1ccc(Cl)c2sc(NC(=O)c3ccnn3C)nc12,train,8,0,1,36591 +pos,POS-C018254,COc1ccc(Cl)c2sc(NCc3ncccn3)nc12,train,16,0,2,36599 +pos,POS-C018255,COc1ccc(Cl)cc1-c1cc(=O)[nH]c(=S)n1CC(N)=O,train,5,0,1,507064 +pos,POS-C018256,COc1ccc(Cl)cc1-c1cc(NC(=O)CC2CCOC2)n[nH]1,train,5,0,1,462447 +pos,POS-C018257,COc1ccc(Cl)cc1-c1n[nH]c(=S)n1-c1ccccc1,train,5,0,1,83325 +pos,POS-C018259,COc1ccc(Cl)cc1C(=O)N(CC1CCCO1)c1nc2c(OC)cccc2s1,train,8,0,1,310193 +pos,POS-C018260,COc1ccc(Cl)cc1C(=O)N(Cc1nc(-c2ccccc2)no1)C(C)C,train,5,0,1,281414 +pos,POS-C018262,COc1ccc(Cl)cc1C(=O)N1C2CCC1CC(n1cc(Br)cn1)C2,train,5,0,1,212214 +pos,POS-C018263,COc1ccc(Cl)cc1C(=O)N1CC(C)N(C(=O)c2cc(Cl)ccc2OC)CC1C,train,5,0,1,337033 +pos,POS-C018264,COc1ccc(Cl)cc1C(=O)N1CCC(COc2ccc(C)nn2)C1,train,8,0,1,216215 +pos,POS-C018265,COc1ccc(Cl)cc1C(=O)N1CCC(Cn2ccnc2-c2ccccc2)CC1,train,5,0,1,353114 +pos,POS-C018266,COc1ccc(Cl)cc1C(=O)N1CCN(C(=O)c2ccc(F)cc2F)CC1,train,5,0,1,242627 +pos,POS-C018267,COc1ccc(Cl)cc1C(=O)N1CCN(Cc2nc(C3CC3)cs2)CC1,train,8,0,1,258067 +pos,POS-C018268,COc1ccc(Cl)cc1C(=O)N1CCN(Cc2nnnn2-c2cccc(F)c2)CC1,train,8,0,1,281362 +pos,POS-C018269,COc1ccc(Cl)cc1C(=O)N1CCN(c2nc(C)cc(N3CCOCC3)n2)CC1,train,5,0,1,487947 +pos,POS-C018270,COc1ccc(Cl)cc1C(=O)N1CCc2nc3ccc(F)cn3c(=O)c2C1,train,8,0,1,239813 +pos,POS-C018274,COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1,train,13,0,1,357426 +pos,POS-C018275,COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)NO)cc1,train,5,0,1,129645 +pos,POS-C018276,COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(N)(=O)=O)cc1,train,5,0,1,129607 +pos,POS-C018278,COc1ccc(Cl)cc1C(=O)Nc1ccc(C)c(N2CCCCC2=O)c1,train,8,0,1,538709 +pos,POS-C018279,COc1ccc(Cl)cc1C(=O)Nc1ccc(N2CCCCS2(=O)=O)cc1,train,5,0,1,473493 +pos,POS-C018280,COc1ccc(Cl)cc1C(=O)Nc1ccc2c(c1)CCCN2C(=O)c1ccco1,train,8,0,1,329918 +pos,POS-C018281,COc1ccc(Cl)cc1C(=O)Nc1ccc2ccccc2c1,train,5,0,1,199874 +pos,POS-C018282,COc1ccc(Cl)cc1C(=O)Nc1cccc2ccc(C)nc12,train,5,0,1,527481 +pos,POS-C018284,COc1ccc(Cl)cc1C(=O)Nc1nnc(-c2ccnn2C(C)C)o1,train,5,0,1,125880 +pos,POS-C018285,COc1ccc(Cl)cc1CC(=O)NC1CCCCC1CO,train,8,0,1,147843 +pos,POS-C018286,COc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12,train,8,0,1,527396 +pos,POS-C018287,COc1ccc(Cl)cc1CN(C)C(=O)NC1CCCOCC1,train,8,0,1,150116 +pos,POS-C018289,COc1ccc(Cl)cc1N1CC(C(=O)O)CC1=O,train,8,0,1,23553 +pos,POS-C018290,COc1ccc(Cl)cc1N1CC(c2nc(-c3ccc4c(c3)OCO4)no2)CC1=O,train,5,0,1,275151 +pos,POS-C018291,COc1ccc(Cl)cc1N1CCC(NC(=O)N2CCC(CC(N)=O)CC2)C1,train,8,0,1,269919 +pos,POS-C018292,COc1ccc(Cl)cc1NC(=O)C(C)Cn1nc(C)nc1C,train,8,0,1,102108 +pos,POS-C018293,COc1ccc(Cl)cc1NC(=O)C1CCCN(C(=O)c2cc(-c3ccccn3)n[nH]2)C1,train,5,0,1,333510 +pos,POS-C018294,COc1ccc(Cl)cc1NC(=O)C1CCCN(c2cc(-n3cncn3)ncn2)C1,train,8,0,1,251401 +pos,POS-C018295,COc1ccc(Cl)cc1NC(=O)C1CCN(c2ccc(C)nn2)CC1,train,8,0,1,220215 +pos,POS-C018296,COc1ccc(Cl)cc1NC(=O)CC1SC(=NC(C)C)N(C(C)C)C1=O,train,8,0,1,230162 +pos,POS-C018297,COc1ccc(Cl)cc1NC(=O)CCn1nc(C)c(C)c1C,train,8,0,1,141340 +pos,POS-C018298,COc1ccc(Cl)cc1NC(=O)CN1CCC2(CC1)NC(=O)N(C)C2=O,train,8,0,1,182274 +pos,POS-C018301,COc1ccc(Cl)cc1NC(=O)CSc1cn(CC(=O)N2CCCC2)c2ccccc12,train,5,0,1,353142 +pos,POS-C018302,COc1ccc(Cl)cc1NC(=O)CSc1nccc(N2CCc3ccccc3C2)n1,train,4,0,1,489437 +pos,POS-C018303,COc1ccc(Cl)cc1NC(=O)Cn1nc(-c2ccccc2)c2sc(C)nc2c1=O,train,4,0,1,304011 +pos,POS-C018304,COc1ccc(Cl)cc1NC(=O)N(C)c1ccc(Oc2ccc(C)nn2)cc1,train,8,0,1,279220 +pos,POS-C018307,COc1ccc(Cl)cc1NC(=O)N1CCN(Cc2nc(-c3cccs3)cs2)CC1,train,5,0,1,538751 +pos,POS-C018308,COc1ccc(Cl)cc1NC(=O)N1CCc2nc[nH]c2C1,train,8,0,1,63143 +pos,POS-C018309,COc1ccc(Cl)cc1NC(=O)NC1CC2CCCC(C1)N2C,train,8,0,1,192125 +pos,POS-C018312,COc1ccc(Cl)cc1NC(=O)[C@@H]1CCCN1,train,5,0,1,450147 +pos,POS-C018313,COc1ccc(Cl)cc1NC(=O)c1cc(=O)c(OCc2ccccc2)co1,train,5,0,1,275250 +pos,POS-C018315,COc1ccc(Cl)cc1NC(=O)c1cc2c(nn1)CCCC2,train,5,0,1,125603 +pos,POS-C018316,COc1ccc(Cl)cc1NC(=O)c1ccc2c(c1)OCCO2,train,5,0,1,515898 +pos,POS-C018318,COc1ccc(Cl)cc1NS(=O)(=O)c1cc(-c2[nH]ncc2C(=O)N(C)C)oc1C,train,5,0,1,212711 +pos,POS-C018319,COc1ccc(Cl)cc1NS(=O)(=O)c1cc(-c2c(C)noc2NC(C)=O)ccc1OC,train,8,0,1,281479 +pos,POS-C018320,COc1ccc(Cl)cc1Nc1nc(N)nc(-c2oc3ccccc3c2C)n1,train,2,0,1,240986 +pos,POS-C018323,COc1ccc(Cl)cc1S(=O)(=O)N1CC(n2nc(-c3ccncc3)ccc2=O)C1,train,5,0,1,243020 +pos,POS-C018324,COc1ccc(Cl)cc1S(=O)(=O)N1CC2CN(c3ccc4nncn4n3)CC2C1,train,5,0,1,212744 +pos,POS-C018325,COc1ccc(Cl)cc1S(=O)(=O)N1CC2CN(c3ncnc4c3ncn4C)CC2C1,train,6,0,1,255043 +pos,POS-C018326,COc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)NCCc2ccccc2)CC1,train,8,0,1,319422 +pos,POS-C018327,COc1ccc(Cl)cc1S(=O)(=O)N1CCC(COc2ccncc2C)CC1,train,8,0,1,261276 +pos,POS-C018328,COc1ccc(Cl)cc1S(=O)(=O)N1CCN(c2ccc(-c3ccccc3)nn2)CC1,train,8,0,1,310324 +pos,POS-C018330,COc1ccc(Cl)cc1S(=O)(=O)Nc1ccnc(C)c1,train,8,0,1,39585 +pos,POS-C018332,COc1ccc(Cl)cc1S(=O)(=O)n1nnc2cc(C)ccc21,train,5,0,1,57388 +pos,POS-C018334,COc1ccc(Cn2c(=O)c3ncccc3n(CC(=O)NCc3ccccc3Cl)c2=O)cc1,train,4,0,1,362727 +pos,POS-C018336,COc1ccc(Cn2c(=O)n(C)c(=O)c3c(Nc4ccccc4)[nH]nc32)cc1,train,8,0,1,280644 +pos,POS-C018338,COc1ccc(Cn2c(SCC(=O)N3CCCc4ccccc43)nc3ccsc3c2=O)cc1,train,8,0,1,375088 +pos,POS-C018339,COc1ccc(Cn2cc(C(=O)N3CCC(N4CCCC4)C3)cn2)cc1,train,8,0,1,296780 +pos,POS-C018340,COc1ccc(Cn2cc(C(=O)N=Nc3c(O)[nH]c4c(C)cccc34)nn2)cc1,train,5,0,1,278612 +pos,POS-C018341,COc1ccc(Cn2cc(C(=O)O)c(=O)c3ccccc32)cc1,train,5,0,1,527605 +pos,POS-C018344,COc1ccc(Cn2ccc(NC(=O)C3(C)CCC(=O)NC3)n2)cc1,train,5,0,1,225726 +pos,POS-C018346,COc1ccc(Cn2ccc(NC(=O)c3cnn(CCF)c3)n2)cc1,train,5,0,1,171205 +pos,POS-C018348,COc1ccc(Cn2cccc(S(=O)(=O)N3CCCC3)c2=O)cc1F,train,8,0,1,174821 +pos,POS-C018349,COc1ccc(Cn2cnc3c(=O)oc4ccccc4c32)cc1,train,5,0,1,200333 +pos,POS-C018350,COc1ccc(Cn2nc3[nH]c(=O)n(C)c(=O)c3c2-c2ccnc(NC3CC3)c2Cl)cc1,train,8,0,1,332511 +pos,POS-C018353,COc1ccc(F)c(C(=O)NC[C@H]2CC[C@@H](c3n[nH]c(C)n3)O2)c1F,train,8,0,1,133916 +pos,POS-C018355,COc1ccc(F)c2[nH]c(C(=O)NC3CCN(C(=O)c4cc(Cl)c[nH]4)CC3)cc12,train,5,0,1,281341 +pos,POS-C018356,COc1ccc(F)cc1-c1cc(NC(=O)[C@@H]2CCCNC2)ncc1Cl,train,8,0,1,212375 +pos,POS-C018357,COc1ccc(F)cc1C(=O)N1CCN(C(C(N)=O)c2ccc(Cl)cc2)CC1,train,8,0,1,284080 +pos,POS-C018362,COc1ccc(F)cc1CCNC(=O)C1CC12CCC(N)CC2,train,8,0,1,531525 +pos,POS-C018363,COc1ccc(F)cc1CNC(=O)C1CC1(C)C,train,8,0,1,71347 +pos,POS-C018365,COc1ccc(F)cc1S(=O)(=O)N1CCC(COc2ccc3nc(C)c(C)n3n2)CC1,train,16,0,2,319697 +pos,POS-C018366,COc1ccc(F)cc1S(=O)(=O)N1CCC(COc2cccc(C(F)(F)F)n2)C1,train,5,0,1,209469 +pos,POS-C018367,COc1ccc(F)cc1S(=O)(=O)N1CCC(COc2ncccc2C)CC1,train,8,0,1,261562 +pos,POS-C018368,COc1ccc(F)cc1S(=O)(=O)N1CCN(c2ccc(-c3ccccc3C)nn2)CC1,train,5,0,1,335756 +pos,POS-C018369,COc1ccc(F)cc1S(=O)(=O)N1CCc2cc(-c3ccncc3)ccc21,train,5,0,1,537408 +pos,POS-C018370,COc1ccc(F)cc1S(=O)(=O)N1C[C@H]2CC(NC(=O)c3ccccc3)[C@@H]1C2,train,8,0,1,284502 +pos,POS-C018371,COc1ccc(F)cc1S(=O)(=O)N1C[C@H]2C[C@@H]1CC2NC(=O)c1cccs1,train,5,0,1,213223 +pos,POS-C018373,COc1ccc(F)cc1S(=O)(=O)NCCn1nc(C)cc1C,train,7,0,1,71299 +pos,POS-C018375,COc1ccc(F)cc1S(=O)(=O)NCc1cccnc1-c1ccsc1,train,5,0,1,161963 +pos,POS-C018376,COc1ccc(F)cc1S(=O)(=O)Nc1ccc(N2CCCCC2=O)cc1,train,5,0,1,529558 +pos,POS-C018377,COc1ccc(F)cc1S(=O)(=O)Nc1cnn(C2CCOCC2)c1,train,5,0,1,98880 +pos,POS-C018378,COc1ccc(N(C(=O)C2CCCCC2)S(=O)(=O)c2cccc3cccnc23)cc1,train,8,0,1,353582 +pos,POS-C018379,COc1ccc(N(C(=O)C2CCCCC2)S(=O)(=O)c2ccccc2)cc1,train,8,0,1,539691 +pos,POS-C018380,COc1ccc(N(C(=O)Nc2c(C)cccc2C)c2cc(Nc3ccc(N4CCN(C)CC4)cc3)ncn2)c(OC)c1,train,5,0,1,410745 +pos,POS-C018381,COc1ccc(N(C(=O)Oc2c(C)cccc2C)c2ccnc(Nc3ccc(N4CCN(C)CC4)cc3)n2)c(OC)c1,train,4,0,1,410697 +pos,POS-C018382,COc1ccc(N(C(=O)c2ccccc2C)S(=O)(=O)c2cccs2)cc1,train,8,0,1,244467 +pos,POS-C018383,COc1ccc(N(C(C)C(=O)N/N=C/c2ccc(OC3CSC3)cc2)S(C)(=O)=O)cc1,train,8,0,1,320337 +pos,POS-C018384,COc1ccc(N(C)C(=O)C2CCCN2C(=O)Cc2ccccc2)cn1,train,5,0,1,289713 +pos,POS-C018385,COc1ccc(N(C)C(=O)c2cc(C(C)(C)C)nn2C)cn1,train,8,0,1,148902 +pos,POS-C018387,COc1ccc(N(C)c2nnc(-c3ccc(NC(=O)C4CC4)cc3)s2)cc1,train,6,0,1,283267 +pos,POS-C018388,COc1ccc(N(CC(O)CN2CCC(C)CC2)S(=O)(=O)c2ccc(C)cc2)cc1,train,8,0,1,360031 +pos,POS-C018390,COc1ccc(N2C(=O)C(C)CS2(=O)=O)cc1S(=O)(=O)N(C)CCc1ccncc1,train,8,0,1,262518 +pos,POS-C018391,COc1ccc(N2C(=O)C(C)CS2(=O)=O)cc1S(=O)(=O)NCCc1c[nH]c2ccccc12,train,5,0,1,487554 +pos,POS-C018392,COc1ccc(N2C(=O)C(CC(=O)Nc3cccc(C)c3)N(Cc3ccncc3)C2=S)cc1,train,5,0,1,375990 +pos,POS-C018394,COc1ccc(N2C(=O)C(OCc3ccccc3)C2C2=C(C)CC3C2C3(C)C)cc1,train,8,0,1,386995 +pos,POS-C018396,COc1ccc(N2C(=O)C3CCCCC3C2=O)cc1NC(=O)c1ccc(Cl)cc1Cl,train,5,0,1,331042 +pos,POS-C018397,COc1ccc(N2C(=O)CC(N3CCC(C)CC3)C2=O)cc1,train,8,0,1,186859 +pos,POS-C018398,COc1ccc(N2C(=O)CC(N3CCOCC3)C2=O)cc1Cl,train,8,0,1,95164 +pos,POS-C018399,COc1ccc(N2C(=O)CC(Sc3nccc(C)n3)C2=O)cc1,train,5,0,1,516478 +pos,POS-C018400,COc1ccc(N2C(=O)CCC2=O)cc1S(=O)(=O)NCCN1CCOCC1,train,5,0,1,190665 +pos,POS-C018403,COc1ccc(N2C(=O)c3cc(I)ccc3NC2c2ccc(C)o2)cc1,train,5,0,1,481491 +pos,POS-C018404,COc1ccc(N2C(C)=Nc3ccc(C)c4nc(C)cc2c34)cc1,train,5,0,1,538065 +pos,POS-C018405,COc1ccc(N2C=C3C(=O)c4ccccc4OC3SCC2=O)cc1,train,5,0,1,240718 +pos,POS-C018406,COc1ccc(N2CC(C(=O)N3CC(Cn4cc(Br)cn4)C3)CC2=O)cc1,train,5,0,1,254714 +pos,POS-C018409,COc1ccc(N2CC(CNC(=O)C3CCCCC3)CC2=O)cc1,train,5,0,1,268475 +pos,POS-C018410,COc1ccc(N2CC(CNC(=O)CCc3ccccc3)CC2=O)cc1,train,5,0,1,487813 +pos,POS-C018411,COc1ccc(N2CC(CNC(=O)Cc3cccs3)CC2=O)cc1,train,8,0,1,217825 +pos,POS-C018412,COc1ccc(N2CC(CNC(=O)NC3CCCCC3)OC2=O)cc1,train,5,0,1,476829 +pos,POS-C018413,COc1ccc(N2CC(CNC(=O)c3ccc(C)c(C)c3)CC2=O)cc1,train,8,0,1,487789 +pos,POS-C018414,COc1ccc(N2CC(CNC(=O)c3cccc(C(F)(F)F)c3)OC2=O)cc1,train,5,0,1,478123 +pos,POS-C018416,COc1ccc(N2CC(NC(=O)N(Cc3ccccc3)c3ccccc3)CC2=O)cc1,train,8,0,1,376663 +pos,POS-C018417,COc1ccc(N2CC(NC(=O)NC(c3ccccc3)c3ccccc3)CC2=O)cc1OC,train,8,0,1,495777 +pos,POS-C018418,COc1ccc(N2CC(NC(=O)NCCn3c(C)cc4ccccc43)CC2=O)cc1OC,train,5,0,1,369011 +pos,POS-C018419,COc1ccc(N2CC(c3nnc(NC(=O)COc4ccc(C)cc4)o3)CC2=O)cc1,train,5,0,1,334690 +pos,POS-C018421,COc1ccc(N2CCCCS2(=O)=O)cc1S(=O)(=O)NCCc1c[nH]c2ccccc12,train,5,0,1,320319 +pos,POS-C018422,COc1ccc(N2CCCS2(=O)=O)cc1NC(=O)C1CCCC1,train,8,0,1,464081 +pos,POS-C018425,COc1ccc(N2CCCS2(=O)=O)cc1NS(=O)(=O)c1ccc(C)cc1C,train,5,0,1,475389 +pos,POS-C018426,COc1ccc(N2CCN(C(=O)C3CCCC3)CC2)nc1,train,8,0,1,150420 +pos,POS-C018427,COc1ccc(N2CCN(C(=O)c3cc4c(s3)-c3ccccc3S(=O)(=O)C4)CC2)cc1,train,8,0,1,351121 +pos,POS-C018430,COc1ccc(N2C[C@H](CN3CCC(O)(c4ccc5c(c4)OCO5)CC3)OC2=O)cc1,train,5,0,1,355959 +pos,POS-C018431,COc1ccc(N2Cc3cc(Cl)cc(OC)c3OC(C)C2=O)cc1F,train,5,0,1,205631 +pos,POS-C018432,COc1ccc(N=C2SC(C(=O)Nc3ccc(OC)cc3)CC(=O)N2CCN2CCOCC2)cc1,train,8,0,1,380121 +pos,POS-C018435,COc1ccc(NC(=O)C(C)N2C(=O)NC3(CCCC3)C2=O)cc1OC,train,8,0,1,475854 +pos,POS-C018437,COc1ccc(NC(=O)C(Cc2ccccc2)NC(=O)c2ccc(C)cc2)cc1,train,5,0,1,365356 +pos,POS-C018439,COc1ccc(NC(=O)C(c2ccccc2)C2CC2)cn1,train,8,0,1,171356 +pos,POS-C018440,COc1ccc(NC(=O)C(c2ccccc2)c2ccccc2)cn1,train,8,0,1,481889 +pos,POS-C018441,COc1ccc(NC(=O)C(c2ccccc2)n2cccc2)cn1,train,8,0,1,207043 +pos,POS-C018442,COc1ccc(NC(=O)C2(C)c3ccccc3-c3ccccc32)cc1,train,8,0,1,330859 +pos,POS-C018443,COc1ccc(NC(=O)C2=C(C)Nc3nc(-c4cccs4)nn3C2c2ccccc2OC)cc1,train,8,0,1,375226 +pos,POS-C018444,COc1ccc(NC(=O)C2=Cc3ccccc3OC=C2)c(OC)c1,train,8,0,1,244399 +pos,POS-C018445,COc1ccc(NC(=O)C2CC(=O)OC23CCCCC3)cc1,train,5,0,1,185722 +pos,POS-C018446,COc1ccc(NC(=O)C2CC(=O)OC23CCOC(C)(C)C3)cc1,train,5,0,1,229981 +pos,POS-C018447,COc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3ccc(C)s3)C2)cc1C,train,8,0,1,264453 +pos,POS-C018449,COc1ccc(NC(=O)C2CCCN2C(=O)OC(C)(C)C)cc1,train,5,0,1,192959 +pos,POS-C018450,COc1ccc(NC(=O)C2CCN(C(=O)c3nnc(C(=O)Nc4ccc(F)cc4)s3)CC2)cc1,train,5,0,1,350871 +pos,POS-C018451,COc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4[nH]c(=O)ccc4c3)CC2)c(OC)c1,train,5,0,1,355056 +pos,POS-C018454,COc1ccc(NC(=O)CC(c2ccsc2)n2cccc2)cn1,train,5,0,1,167376 +pos,POS-C018455,COc1ccc(NC(=O)CCC(=O)N/N=C/c2ccc(C)o2)cc1,train,5,0,1,176481 +pos,POS-C018456,COc1ccc(NC(=O)CCCc2c[nH]c3ccccc23)cc1-n1cnnn1,train,5,0,1,283644 +pos,POS-C018457,COc1ccc(NC(=O)CCNc2cnc3cnccn23)c(C)c1,train,8,0,1,177446 +pos,POS-C018458,COc1ccc(NC(=O)CCSc2nc(C(C)(C)C)cs2)cc1,train,8,0,1,186662 +pos,POS-C018459,COc1ccc(NC(=O)CCc2c[nH]c3ccccc23)cc1-n1cnnn1,train,5,0,1,247558 +pos,POS-C018461,COc1ccc(NC(=O)CN(CCc2ccccc2)S(C)(=O)=O)cc1Cl,train,5,0,1,220137 +pos,POS-C018463,COc1ccc(NC(=O)CN2C(=O)CSCC2=O)c(OC)c1,train,5,0,1,66874 +pos,POS-C018464,COc1ccc(NC(=O)CN2CCC(c3ccccn3)CC2)cc1OC,train,8,0,1,484338 +pos,POS-C018465,COc1ccc(NC(=O)CN2CCCC2(C)C(=O)O)cc1Cl,train,8,0,1,514116 +pos,POS-C018466,COc1ccc(NC(=O)COC(=O)c2ccc(C)cc2)cc1OC,train,5,0,1,215850 +pos,POS-C018467,COc1ccc(NC(=O)COc2ccc(C(=O)N3CCCC3)cc2OC)cc1,train,8,0,1,317937 +pos,POS-C018468,COc1ccc(NC(=O)COc2ccc(C(C)(C)C)cc2)cn1,train,8,0,1,224606 +pos,POS-C018469,COc1ccc(NC(=O)COc2ccc(Cl)cc2C)cn1,train,5,0,1,512905 +pos,POS-C018470,COc1ccc(NC(=O)COc2cccc3c2CCNC3=O)c(OC)c1,train,5,0,1,253328 +pos,POS-C018471,COc1ccc(NC(=O)COc2ccccc2F)cc1N1CCCC1=O,train,8,0,1,479029 +pos,POS-C018472,COc1ccc(NC(=O)CSC2=NC(C)(C)N=C2c2cccc(F)c2)cc1OC,train,8,0,1,312734 +pos,POS-C018473,COc1ccc(NC(=O)CSC2=NC3(CCN(C)CC3)N=C2c2ccccc2)cc1Cl,train,15,0,2,354420 +pos,POS-C018474,COc1ccc(NC(=O)CSC2=NCCN2)cc1,train,8,0,1,27710 +pos,POS-C018475,COc1ccc(NC(=O)CSc2cc(-c3ccccn3)nc(C)n2)cc1OC,train,4,0,1,283398 +pos,POS-C018477,COc1ccc(NC(=O)CSc2nc(=O)cc(CSc3ccc(Cl)cc3)[nH]2)cc1,train,5,0,1,277185 +pos,POS-C018478,COc1ccc(NC(=O)CSc2nc(C)c(C)o2)cc1OC,train,8,0,1,99658 +pos,POS-C018479,COc1ccc(NC(=O)CSc2nc3nccnc3c(=O)n2Cc2ccc(C)cc2)cc1Cl,train,5,0,1,348939 +pos,POS-C018481,COc1ccc(NC(=O)CSc2nccnc2Sc2ccc(C)cc2)cc1OC,train,5,0,1,541863 +pos,POS-C018482,COc1ccc(NC(=O)CSc2nnc(C)o2)cc1Cl,train,5,0,1,505340 +pos,POS-C018483,COc1ccc(NC(=O)CSc2nnc(SC)s2)cc1,train,5,0,1,25548 +pos,POS-C018484,COc1ccc(NC(=O)Cc2ccc(Cl)cc2)cc1N1CCCC1=O,train,8,0,1,248280 +pos,POS-C018485,COc1ccc(NC(=O)Cc2noc3ccc(C)cc23)c(OC)c1,train,8,0,1,211026 +pos,POS-C018486,COc1ccc(NC(=O)Cn2c(-n3nc(C)cc3C)nc(C)c(C)c2=O)c(OC)c1,train,8,0,1,320705 +pos,POS-C018489,COc1ccc(NC(=O)Cn2cc(OC)c(=O)cc2C)cn1,train,5,0,1,97007 +pos,POS-C018495,COc1ccc(NC(=O)N2CC(CN3C(=O)CCC3=O)C2)cc1,train,5,0,1,139187 +pos,POS-C018496,COc1ccc(NC(=O)N2CC(OCC3CCOC3)C2)c(OC)c1,train,5,0,1,193027 +pos,POS-C018497,COc1ccc(NC(=O)N2CC3(CCC3)C2c2ccccc2)c(C)n1,train,6,0,1,289426 +pos,POS-C018498,COc1ccc(NC(=O)N2CCC(Cn3cnc4cc(F)ccc4c3=O)CC2)c(OC)c1,train,8,0,1,354657 +pos,POS-C018499,COc1ccc(NC(=O)N2CCC(Nc3cc(C(F)(F)F)ncn3)CC2)cc1OC,train,8,0,1,258291 +pos,POS-C018500,COc1ccc(NC(=O)N2CCC(c3nc(C(=O)N4CCOCC4)c(C)o3)CC2)c(C)c1,train,8,0,1,359323 +pos,POS-C018501,COc1ccc(NC(=O)N2CCC3(C2)Nc2cccnc2N=C3NCc2ccccc2)cc1,train,8,0,1,377553 +pos,POS-C018502,COc1ccc(NC(=O)N2CCCC2c2nc(-c3ccc(F)cc3F)no2)cc1F,train,8,0,1,276437 +pos,POS-C018506,COc1ccc(NC(=O)N2CCN(c3nc(N)nc4c3cnn4C)[C@@H](C)C2)c(C)c1,train,8,0,1,297200 +pos,POS-C018508,COc1ccc(NC(=O)N2CCc3nc[nH]c3C2)cc1OC,train,8,0,1,100782 +pos,POS-C018511,COc1ccc(NC(=O)NCC(=O)N2CCOCC2)cn1,train,5,0,1,49476 +pos,POS-C018512,COc1ccc(NC(=O)NCC(O)C2CCCCC2)c(OC)c1,train,5,0,1,195703 +pos,POS-C018514,COc1ccc(NC(=O)NCC2CC(=O)N(c3ccc(C)cc3)C2)cc1OC,train,8,0,1,320172 +pos,POS-C018516,COc1ccc(NC(=O)NCC2CCN(C)CC2)cn1,train,5,0,1,78082 +pos,POS-C018519,COc1ccc(NC(=O)NCc2cccc(C(N)=O)c2)cc1-n1nnnc1C,train,5,0,1,215339 +pos,POS-C018520,COc1ccc(NC(=O)NCc2nccc(N(C)C)n2)c(C)c1,train,8,0,1,146631 +pos,POS-C018521,COc1ccc(NC(=O)Nc2c(C)nc(OC)nc2C)c(C)c1,train,5,0,1,143765 +pos,POS-C018522,COc1ccc(NC(=O)Nc2ccc(F)cc2F)cc1-c1c(Br)cnn1C,train,5,0,1,527309 +pos,POS-C018523,COc1ccc(NC(=O)Nc2ccc(OC)cc2OC)c(OC)c1,train,8,0,1,180578 +pos,POS-C018524,COc1ccc(NC(=O)Nc2ccc3[nH]nnc(=O)c3c2)cc1,train,5,0,1,86238 +pos,POS-C018525,COc1ccc(NC(=O)Nc2ccc3c(c2)CCN3C(C)=O)cc1,train,5,0,1,213816 +pos,POS-C018526,COc1ccc(NC(=O)Nc2cccc(-c3ccc(N4CCCCC4)nn3)c2)c(OC)c1,train,8,0,1,368342 +pos,POS-C018528,COc1ccc(NC(=O)[C@@H]2CCCO2)c(C(=O)O)c1,train,5,0,1,44674 +pos,POS-C018529,COc1ccc(NC(=O)[C@@H]2C[C@H](C)CC[C@H]2C(C)C)cc1,train,8,0,1,236404 +pos,POS-C018530,COc1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2cccnc2)cc1,train,8,0,1,332760 +pos,POS-C018533,COc1ccc(NC(=O)c2c(C)cc(C)n(CC3CC3)c2=O)cn1,train,8,0,1,221355 +pos,POS-C018534,COc1ccc(NC(=O)c2c(F)cccc2F)cc1N1CCCC1=O,train,8,0,1,203393 +pos,POS-C018535,COc1ccc(NC(=O)c2c[nH]c3ccccc3c2=O)c(OC)c1,train,8,0,1,204484 +pos,POS-C018536,COc1ccc(NC(=O)c2cc(=O)c(OC)co2)cc1Cl,train,5,0,1,57556 +pos,POS-C018537,COc1ccc(NC(=O)c2cc(C)nc(C3CC3)n2)cc1Cl,train,8,0,1,125587 +pos,POS-C018538,COc1ccc(NC(=O)c2cc(C)nc3cc(C)nn23)cc1OCc1ccc2ccccc2n1,train,8,0,1,495620 +pos,POS-C018539,COc1ccc(NC(=O)c2cc(OC)c(OC)c(OC)c2)cn1,train,8,0,1,517976 +pos,POS-C018540,COc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)c(Cl)cc2Cl)cc1,train,5,0,1,208673 +pos,POS-C018542,COc1ccc(NC(=O)c2ccc(-n3cccn3)cc2)c(OC)c1,train,7,0,1,207382 +pos,POS-C018543,COc1ccc(NC(=O)c2ccc(C#N)cc2)c(C(=O)Nc2ccc(Cl)cn2)c1,train,5,0,1,541171 +pos,POS-C018544,COc1ccc(NC(=O)c2ccc(C(=N)N(C)C)cc2)c(C(=O)Nc2ccc(Cl)cn2)c1,train,16,0,1,350527 +pos,POS-C018545,COc1ccc(NC(=O)c2ccc(C(C)(C)C)cc2)cc1N1CCCC1=O,train,8,0,1,340867 +pos,POS-C018547,COc1ccc(NC(=O)c2ccc(NC3=C(C)C(=O)CC3)c(Cl)c2)cc1,train,5,0,1,279180 +pos,POS-C018548,COc1ccc(NC(=O)c2ccc(SC)cc2OC)cn1,train,16,0,2,93401 +pos,POS-C018550,COc1ccc(NC(=O)c2ccc3nnc(C4CC4)n3n2)c(C)c1,train,8,0,1,168991 +pos,POS-C018551,COc1ccc(NC(=O)c2cccc(C(=O)Nc3ccc(OC)cc3OC)c2)c(OC)c1,train,8,0,1,365603 +pos,POS-C018552,COc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N1CCCCC1=O,train,8,0,1,279587 +pos,POS-C018553,COc1ccc(NC(=O)c2ccccc2Oc2ccccc2)cn1,train,8,0,1,241685 +pos,POS-C018556,COc1ccc(NC(=O)c2cccnc2)cc1NS(=O)(=O)c1ccc(Cl)c(Cl)c1,train,5,0,1,239777 +pos,POS-C018558,COc1ccc(NC(=O)c2ccco2)cc1NC(=O)COc1cc(C)ccc1C(C)C,train,8,0,1,367260 +pos,POS-C018559,COc1ccc(NC(=O)c2ccco2)cc1NC(=O)CSc1ccc(Cl)cc1,train,8,0,1,537392 +pos,POS-C018562,COc1ccc(NC(=O)c2cn3c(n2)CCCC3)c(OC)c1,train,5,0,1,138567 +pos,POS-C018563,COc1ccc(NC(=O)c2cn3c(n2)COCC3)cc1Cl,train,13,0,2,60440 +pos,POS-C018565,COc1ccc(NC(=O)c2cnc3c(C)cccn3c2=O)cc1,train,5,0,1,466085 +pos,POS-C018566,COc1ccc(NC(=O)c2cnc3c(c2)c(=O)n(C)c(=O)n3-c2ccc(C)cc2)c(OC)c1,train,5,0,1,364076 +pos,POS-C018567,COc1ccc(NC(=O)c2cnc3n2CCCC3)cc1OC(C)C,train,8,0,1,228181 +pos,POS-C018568,COc1ccc(NC(=O)c2cnn(C(C)(C)C)c2C)cc1-n1nnnc1C,train,7,0,1,229630 +pos,POS-C018569,COc1ccc(NC(=O)c2csc3c2CCCC3)cc1NS(C)(=O)=O,train,5,0,1,180486 +pos,POS-C018570,COc1ccc(NC(=O)c2nc(C(C)C)oc2C)cc1C(F)(F)F,train,5,0,1,130270 +pos,POS-C018572,COc1ccc(NC(=S)N2CCN(c3ccccc3)CC2)cc1,train,5,0,1,221830 +pos,POS-C018573,COc1ccc(NC(=S)NC(=O)c2cccc3c(Br)cccc23)c(OC)c1,train,5,0,1,276022 +pos,POS-C018575,COc1ccc(NC(=S)NCCCn2ccnc2)cc1OC,train,5,0,1,106353 +pos,POS-C018576,COc1ccc(NC(=S)NCCc2c[nH]c3ccccc23)cc1,train,10,0,1,214328 +pos,POS-C018577,COc1ccc(NC(=S)NNC(=O)c2cc(-c3ccccc3)sc2N)cc1,train,5,0,1,247144 +pos,POS-C018578,COc1ccc(NC(=S)NNC(=O)c2cccs2)cc1,train,5,0,1,40340 +pos,POS-C018579,COc1ccc(NC(C)=O)c(NC(=O)[C@@H]2C[C@H]2C(=O)O)c1,train,5,0,1,66846 +pos,POS-C018580,COc1ccc(NC(C)=O)cc1NC(=O)CCn1cccc1,train,5,0,1,138542 +pos,POS-C018581,COc1ccc(NC(C)=O)cc1NC(=O)CCn1cnnn1,train,5,0,1,46234 +pos,POS-C018583,COc1ccc(NC(C)=O)cc1NC(=O)c1cn(Cc2ccccc2)nc1OCc1ccccc1,train,5,0,1,552077 +pos,POS-C018584,COc1ccc(NC(C)=O)cc1Nc1nc(SC)ncc1C,train,16,0,2,100256 +pos,POS-C018585,COc1ccc(NC2=CC(c3cccc(OC)c3)N(c3ccc(OC)cc3)C2=O)cc1,train,8,0,1,375689 +pos,POS-C018586,COc1ccc(NS(=O)(=O)CCc2ccccc2)cc1N1CCCC1=O,train,8,0,1,479940 +pos,POS-C018587,COc1ccc(NS(=O)(=O)c2c(C)cc(C)cc2C)cc1N1CCCC1=O,train,8,0,1,292645 +pos,POS-C018589,COc1ccc(NS(=O)(=O)c2cc(-c3nc(C)c(C(=O)N4CCCC4)s3)n(C)c2)c(OC)c1,train,8,0,1,341277 +pos,POS-C018590,COc1ccc(NS(=O)(=O)c2cc(N)ccc2OC)cc1,train,8,0,1,66776 +pos,POS-C018593,COc1ccc(NS(=O)(=O)c2ccc(N)cc2)nn1,train,8,0,1,13709 +pos,POS-C018595,COc1ccc(NS(=O)(=O)c2ccccc2)cn1,train,16,0,1,24512 +pos,POS-C018596,COc1ccc(NS(=O)(=O)c2ccccc2F)cc1N1CCCC1=O,train,8,0,1,166949 +pos,POS-C018597,COc1ccc(NS(=O)(=O)c2cn(C(C)C)cn2)cc1Cl,train,8,0,1,507645 +pos,POS-C018598,COc1ccc(NS(=O)(=O)c2sc3ccc(Cl)cc3c2C)cc1N1CCNCC1,train,5,0,1,286148 +pos,POS-C018599,COc1ccc(Nc2c(-c3ccccc3O)nc3cnc(Br)cn23)cc1OC,train,4,0,1,276044 +pos,POS-C018601,COc1ccc(Nc2cc(C(=O)N3CCCC(C)C3)nc3cc(OC)c(OC)cc23)cc1,train,8,0,1,550683 +pos,POS-C018603,COc1ccc(Nc2cc(NC3CCCCC3)ncn2)cc1,train,8,0,1,187575 +pos,POS-C018608,COc1ccc(Nc2nc(Cc3cccc(OC)c3)cs2)cc1,train,13,0,2,209928 +pos,POS-C018609,COc1ccc(Nc2nc(N3CCC(Cc4ccccc4)CC3)nc3c2cnn3C)cc1,train,6,0,1,379134 +pos,POS-C018611,COc1ccc(Nc2nc(N3CCN(Cc4ccccc4)CC3)nc3c2cnn3C)cc1,train,8,0,1,549232 +pos,POS-C018612,COc1ccc(Nc2nc(N3CCN(c4ccccc4)CC3)c3cnn(C)c3n2)cc1,train,8,0,1,492508 +pos,POS-C018613,COc1ccc(Nc2nc(N3CCOCC3)c3cnn(-c4ccccc4)c3n2)cc1,train,6,0,1,334761 +pos,POS-C018614,COc1ccc(Nc2nc(NCc3ccccc3)c3nccnc3n2)cc1,train,6,0,1,278506 +pos,POS-C018615,COc1ccc(Nc2nc(Nc3cc(Cl)ccc3C)nc(N3CCOCC3)n2)cc1,train,5,0,1,315184 +pos,POS-C018616,COc1ccc(Nc2nc(Nc3ccc(OC)cc3)nc(Sc3nncn3C)n2)cc1,train,8,0,1,283733 +pos,POS-C018618,COc1ccc(Nc2nccc(NCCO)n2)cc1,train,6,0,1,45923 +pos,POS-C018619,COc1ccc(Nc2nccc(Nc3cccc(C(=O)O)c3)n2)cc1,train,6,0,1,204808 +pos,POS-C018620,COc1ccc(Nc2ncnc3c2cnn3C)cc1NC(=O)C1CCCCC1,train,8,0,1,293608 +pos,POS-C018622,COc1ccc(Nc2oc(-c3ccco3)nc2S(=O)(=O)c2ccc(F)cc2)cc1,train,8,0,1,274674 +pos,POS-C018623,COc1ccc(O)c(C(=O)N2CCn3cnnc3C2)c1,train,5,0,1,507448 +pos,POS-C018624,COc1ccc(O)c(C(=O)NC2CNC(=O)C2)c1,train,5,0,1,26799 +pos,POS-C018625,COc1ccc(O)c(C(=O)NCC2CNCCO2)c1,train,5,0,1,48971 +pos,POS-C018626,COc1ccc(O)c(C(=O)NCc2ccc(-n3ccnc3)nc2)c1,train,8,0,1,165094 +pos,POS-C018627,COc1ccc(OC(=O)CN2CCN(Cc3cc(OC)c(OC)c(OC)c3)CC2)cc1,train,8,0,1,359240 +pos,POS-C018628,COc1ccc(OC(=O)c2cnn(-c3ccccc3)c2C)cc1,train,8,0,1,204199 +pos,POS-C018629,COc1ccc(OC(C)C(=O)Nc2ccccc2C(=O)NCc2ccccc2)cc1,train,8,0,1,365486 +pos,POS-C018630,COc1ccc(OC)c(-c2cc(=O)[nH]c(=S)n2CC(N)=O)c1,train,5,0,1,64323 +pos,POS-C018631,COc1ccc(OC)c(-c2cc(C(=O)N(Cc3ccsc3)Cc3ccco3)n(C)n2)c1,train,8,0,1,352492 +pos,POS-C018632,COc1ccc(OC)c(-c2cc(C(=O)N/N=C/c3ccc(F)cc3)c3ccccc3n2)c1,train,8,0,1,373545 +pos,POS-C018633,COc1ccc(OC)c(-c2cc(C(=O)N3CCC4(CC3)OC(=O)c3ccccc34)n(C)n2)c1,train,5,0,1,550346 +pos,POS-C018635,COc1ccc(OC)c(-c2cc(C(=O)NCc3ccc(-c4ccoc4)cc3)n(C)n2)c1,train,8,0,1,364768 +pos,POS-C018636,COc1ccc(OC)c(-c2cc(C(=O)NCc3cncc(-c4cccs4)c3)n(C)n2)c1,train,8,0,1,351261 +pos,POS-C018637,COc1ccc(OC)c(-c2cc(C(F)(F)F)c3c(n2)sc2c(=O)cc(O)[nH]c23)c1,train,8,0,1,238910 +pos,POS-C018638,COc1ccc(OC)c(-c2ccc(=O)n(CCN3CCCCC3)n2)c1,train,8,0,1,267132 +pos,POS-C018639,COc1ccc(OC)c(-c2ccc(NC(=O)c3ccncc3F)cc2)c1,train,8,0,1,276484 +pos,POS-C018640,COc1ccc(OC)c(-c2nnc3n2N=C(c2ccc(OC)c(OC)c2)CS3)c1,train,8,0,1,283455 +pos,POS-C018641,COc1ccc(OC)c(-c2noc(CN(Cc3c(F)cccc3Cl)S(C)(=O)=O)n2)c1,train,5,0,1,248113 +pos,POS-C018643,COc1ccc(OC)c(/C=N/NC(=O)CCn2c3ccccc3c3ccccc32)c1,train,5,0,1,364640 +pos,POS-C018644,COc1ccc(OC)c(C(=O)CSc2nccn(-c3cccc(F)c3)c2=O)c1,train,8,0,1,276522 +pos,POS-C018645,COc1ccc(OC)c(C(=O)Cn2cccc(-c3nc(C)no3)c2=O)c1,train,8,0,1,528720 +pos,POS-C018646,COc1ccc(OC)c(C(=O)N2CCc3c(cccc3C(=O)O)C2)c1,train,8,0,1,251015 +pos,POS-C018648,COc1ccc(OC)c(C(=O)Nc2cc(C)nn2C(C)C)c1,train,8,0,1,145552 +pos,POS-C018649,COc1ccc(OC)c(C(=O)c2oc3cc(NC(=O)c4ccccn4)ccc3c2C)c1,train,8,0,1,362405 +pos,POS-C018650,COc1ccc(OC)c(C(C)NC(=O)CCc2ccc(C(=O)O)cc2)c1,train,5,0,1,291455 +pos,POS-C018651,COc1ccc(OC)c(C2C(=C(O)c3c(C)nc4c(C)cccn34)C(=O)C(=O)N2CCCN(C)C)c1,train,5,0,1,394665 +pos,POS-C018652,COc1ccc(OC)c(C2C(C#N)=C(N)Oc3n[nH]c(-c4ccc5ccccc5c4)c32)c1,train,5,0,1,373768 +pos,POS-C018653,COc1ccc(OC)c(C2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)c1,train,5,0,1,373664 +pos,POS-C018655,COc1ccc(OC)c(C2CCCN2C(=O)c2ccnc(OC)n2)c1,train,8,0,1,221574 +pos,POS-C018656,COc1ccc(OC)c(C2CCCN2Cc2nc(C(=O)O)co2)c1,train,8,0,1,180529 +pos,POS-C018657,COc1ccc(OC)c(C2NC(=S)NC(C)=C2C(=O)OC2CCC(C)C(C)C2)c1,train,13,0,2,345039 +pos,POS-C018659,COc1ccc(OC)c(C2SCC(=O)N2Cc2ccco2)c1,train,5,0,1,132834 +pos,POS-C018660,COc1ccc(OC)c(CC(=O)N2CCN(CC3CCCCN3C)CC2)c1,train,8,0,1,327047 +pos,POS-C018661,COc1ccc(OC)c(CN(C(C)=O)c2cc(F)ccc2Oc2ccccc2)c1,train,5,0,1,350895 +pos,POS-C018662,COc1ccc(OC)c(CN(CCO)C(=O)CC2CCCCCC2)c1,train,5,0,1,540993 +pos,POS-C018666,COc1ccc(OC)c(CNC(=O)c2ccnc(N3CCCC3)n2)c1,train,8,0,1,225781 +pos,POS-C018667,COc1ccc(OC)c(CNC2CCCc3c2cnn3CCO)c1,train,5,0,1,233245 +pos,POS-C018668,COc1ccc(OC)c(COCC(O)CN2C(C)(C)CC(O)CC2(C)C)c1,train,8,0,1,327416 +pos,POS-C018670,COc1ccc(OC)c(N2C(SCC(=O)N(C)C)=NC3CS(=O)(=O)CC32)c1,train,5,0,1,190637 +pos,POS-C018671,COc1ccc(OC)c(N2CC(c3nc(-c4ccccn4)no3)CC2=O)c1,train,8,0,1,478634 +pos,POS-C018673,COc1ccc(OC)c(NC(=O)CCc2c(-c3ccc(F)cc3)nc3ccccn23)c1,train,8,0,1,363578 +pos,POS-C018674,COc1ccc(OC)c(NC(=O)CN(C)c2nc3c(C(F)(F)F)cccc3s2)c1,train,5,0,1,245243 +pos,POS-C018675,COc1ccc(OC)c(NC(=O)CSC2=NC3(CCCC3)N=C2c2ccc(C)cc2)c1,train,8,0,1,368089 +pos,POS-C018677,COc1ccc(OC)c(NC(=O)Cn2c(=O)n(-c3ccc(C)cc3)c3ncccc32)c1,train,8,0,1,491914 +pos,POS-C018679,COc1ccc(OC)c(NC(=O)Cn2cccc2-c2nnc(-c3ccccc3)o2)c1,train,5,0,1,331971 +pos,POS-C018681,COc1ccc(OC)c(NC(=O)NCc2cccnc2-n2ccnc2)c1,train,8,0,1,529738 +pos,POS-C018682,COc1ccc(OC)c(NC(=O)c2c3c(nc4c2c(C)nn4C)CCC3)c1,train,5,0,1,287751 +pos,POS-C018683,COc1ccc(OC)c(NC(=O)c2cc(S(=O)(=O)N3CCCC(C)C3)cn2C)c1,train,5,0,1,484634 +pos,POS-C018685,COc1ccc(OC)c(NC(=O)c2ccc(CSc3nnc(N)n3-c3ccccc3)cc2)c1,train,8,0,1,364903 +pos,POS-C018686,COc1ccc(OC)c(NC(=O)c2nn(-c3ccc(F)cc3)cc2OCc2ccccc2)c1,train,5,0,1,550179 +pos,POS-C018687,COc1ccc(OC)c(NC(=O)c2sc3nc(-c4cccs4)ccc3c2N)c1,train,5,0,1,276771 +pos,POS-C018688,COc1ccc(OC)c(NC(=S)N2CCc3ccccc3C2)c1,train,8,0,1,217203 +pos,POS-C018689,COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)CCc3ccccc3)cc2)c1,train,5,0,1,492291 +pos,POS-C018690,COc1ccc(OC)c(NS(=O)(=O)c2ccc3c(c2)C(=O)N(C)c2ncccc2O3)c1,train,5,0,1,307405 +pos,POS-C018692,COc1ccc(OC)c(Nc2nc(CC(=O)N3CCN(c4ncccn4)CC3)cs2)c1,train,5,0,1,318930 +pos,POS-C018693,COc1ccc(OC)c(Nc2nc(CC(=O)Nc3cccc(C)c3C)cs2)c1,train,8,0,1,315796 +pos,POS-C018694,COc1ccc(OC)c(S(=O)(=O)N2CCCC(c3nnc(CC(C)(C)C)o3)C2)c1,train,8,0,1,300259 +pos,POS-C018695,COc1ccc(OC)c(S(=O)(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)c1,train,5,0,1,534093 +pos,POS-C018696,COc1ccc(OC)c(S(=O)(=O)NC(Cc2ccccc2)C(=O)O)c1,train,5,0,1,178225 +pos,POS-C018697,COc1ccc(OC)c(S(=O)(=O)NC2(CC(=O)O)CCCC2)c1,train,5,0,1,109819 +pos,POS-C018698,COc1ccc(OC)c(S(=O)(=O)NCC(c2ccco2)N2CCc3ccccc32)c1,train,8,0,1,490382 +pos,POS-C018699,COc1ccc(OC)c(S(=O)(=O)NCC2CC(=O)N(c3ccccc3)C2)c1,train,5,0,1,259403 +pos,POS-C018701,COc1ccc(OC)c(S(=O)(=O)Nc2cccc(CCc3ccccn3)c2)c1,train,8,0,1,313253 +pos,POS-C018703,COc1ccc(OC)c(S(=O)(=O)Nc2nc3ccccc3s2)c1,train,5,0,1,88123 +pos,POS-C018705,COc1ccc(OC)c2[nH]c(C(=O)N[C@@H](CCCNC(N)=O)C(=O)O)cc12,train,5,0,1,188868 +pos,POS-C018706,COc1ccc(OC)c2[nH]c(C(=O)N[C@H](C(=O)O)c3ccccc3)cc12,train,5,0,1,246720 +pos,POS-C018708,COc1ccc(OC)c2c(=O)c(CN3CCCC3)c(C)[nH]c12,train,17,0,2,186770 +pos,POS-C018709,COc1ccc(OC)c2c1CCC(N)(C(=O)O)C2,train,5,0,1,47911 +pos,POS-C018711,COc1ccc(OC)c2c1cc(C(=O)NCCn1ccnc1)n2C,train,8,0,1,469521 +pos,POS-C018712,COc1ccc(OC)c2c1cc(C(=O)N[C@@H](C)C(=O)NCCc1c[nH]c3ccccc13)n2C,train,8,0,1,378992 +pos,POS-C018713,COc1ccc(OC)c2sc(N(CC3CCCO3)C(=O)c3cc4ccccc4o3)nc12,train,8,0,1,351129 +pos,POS-C018714,COc1ccc(OC)c2sc(N(CCCN3CCOCC3)C(=O)c3ccn(C)n3)nc12,train,8,0,1,323483 +pos,POS-C018716,COc1ccc(OC)c2sc(NCc3ccccn3)nc12,train,8,0,1,90656 +pos,POS-C018718,COc1ccc(OC2CCN(C(=O)c3cnccn3)C2)nn1,train,16,0,2,509819 +pos,POS-C018719,COc1ccc(OC2CCN(c3ncc(C)c(C)n3)CC2)cc1,train,8,0,1,227311 +pos,POS-C018720,COc1ccc(OCC(=O)N(C)C2(C)CCS(=O)(=O)C2)cc1,train,5,0,1,109755 +pos,POS-C018721,COc1ccc(OCC(=O)N/N=C(\C)c2ccc(C)o2)cc1,train,8,0,1,517835 +pos,POS-C018725,COc1ccc(OCC(=O)N2CCc3cc(S(=O)(=O)NC4CCCC4)ccc32)cc1,train,5,0,1,340966 +pos,POS-C018726,COc1ccc(OCC(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)cc1,train,5,0,1,282688 +pos,POS-C018727,COc1ccc(OCC(=O)NCC(C)(C)c2ccsc2)cc1,train,8,0,1,469835 +pos,POS-C018728,COc1ccc(OCC(=O)NCC(c2ccc(OC)cc2)c2c[nH]c3ccccc23)cc1,train,5,0,1,385188 +pos,POS-C018729,COc1ccc(OCC(=O)NCC(c2ccccc2)c2c[nH]c3ccccc23)cc1,train,8,0,1,375611 +pos,POS-C018730,COc1ccc(OCC(=O)NCCCN2CCOCC2)cc1,train,8,0,1,152622 +pos,POS-C018731,COc1ccc(OCC(=O)Nc2c(C#N)c(C)c(C)n2-c2ccc(OC)cc2)cc1,train,8,0,1,352418 +pos,POS-C018732,COc1ccc(OCC(=O)Nc2cc(=O)oc3ccccc23)cc1,train,8,0,1,202756 +pos,POS-C018733,COc1ccc(OCC(=O)Nc2ccc(N3CCCC3=O)cc2)cc1,train,8,0,1,253089 +pos,POS-C018734,COc1ccc(OCC(=O)Nc2ccc(SCc3cccnc3)cc2)cc1,train,8,0,1,308690 +pos,POS-C018736,COc1ccc(OCC(=O)Nc2nc3c(s2)CC(C)CC3)cc1,train,8,0,1,180118 +pos,POS-C018737,COc1ccc(OCC(=O)Nc2onc3c2CC(C)CC3)cc1,train,8,0,1,524855 +pos,POS-C018738,COc1ccc(OCC(O)CN(C(=O)c2ccc(OC(C)C)cc2)c2ccc(OC)cc2)cc1,train,8,0,1,394411 +pos,POS-C018739,COc1ccc(OCC(O)CN(C(=O)c2ccc(OC)cc2)c2ccc(OC)cc2)cc1,train,8,0,1,378608 +pos,POS-C018740,COc1ccc(OCC(O)Cn2cnc(-c3ccc(Br)cc3)c2)cc1,train,8,0,1,478687 +pos,POS-C018741,COc1ccc(OCC2c3cc(OC)c(OC)cc3CCN2C(=O)c2cccc(Cl)c2)cc1,train,8,0,1,384836 +pos,POS-C018742,COc1ccc(OCCCn2nc(C3CC3)cc(C(F)(F)F)c2=O)cc1,train,8,0,1,473532 +pos,POS-C018744,COc1ccc(OCCNC(=O)C2CCC(Cn3cnnn3)CC2)cc1,train,5,0,1,234096 +pos,POS-C018745,COc1ccc(OCCNC(=O)N2CCOC(C(=O)O)C2)cc1,train,5,0,1,514398 +pos,POS-C018746,COc1ccc(OCCSc2nc(C)nc3c2CCC3)cc1,train,16,0,1,524434 +pos,POS-C018747,COc1ccc(OCCSc2nc3ccccc3s2)cc1,train,8,0,1,125038 +pos,POS-C018748,COc1ccc(OCCSc2ncnc3nc[nH]c23)cc1,train,8,0,1,61990 +pos,POS-C018749,COc1ccc(OCc2nn3c(=O)c(C)nnc3s2)cc1,train,8,0,1,38871 +pos,POS-C018750,COc1ccc(OCc2noc(CNC(=O)c3cc(C)oc3C)n2)cc1,train,10,0,1,214063 +pos,POS-C018751,COc1ccc(OP(C)(=O)Nc2cccc(Br)c2)cc1,train,5,0,1,62784 +pos,POS-C018752,COc1ccc(Oc2c(C)nc(N)nc2-c2ccc(OCc3ccccc3)cc2O)cc1,train,8,0,1,375122 +pos,POS-C018753,COc1ccc(Oc2cc(NCCC(F)(F)F)c3ncc(-c4ccc(C(=O)NC5CC5)c(C)c4)n3n2)c(F)c1F,train,4,0,1,551984 +pos,POS-C018756,COc1ccc(S(=O)(=O)/N=C2\C=CC=C\C2=C/C=C2C=CN(O)C=C2)cc1,train,5,0,1,537698 +pos,POS-C018757,COc1ccc(S(=O)(=O)C(CNC(=O)COc2ccc(Cl)cc2)c2ccco2)cc1,train,5,0,1,307962 +pos,POS-C018758,COc1ccc(S(=O)(=O)C(CNC(=O)COc2ccccc2F)c2cccs2)cc1,train,5,0,1,308411 +pos,POS-C018759,COc1ccc(S(=O)(=O)C(CNC(=O)Cc2cccc3ccccc23)c2cccs2)cc1,train,8,0,1,375314 +pos,POS-C018760,COc1ccc(S(=O)(=O)C(CNC(=O)c2cccc(OC)c2OC)c2cccs2)cc1,train,8,0,1,336967 +pos,POS-C018761,COc1ccc(S(=O)(=O)C2CCN(C(=O)C3CC=CCC3)CC2)cc1,train,8,0,1,267981 +pos,POS-C018763,COc1ccc(S(=O)(=O)C2CN(S(=O)(=O)C3CC3)C2)cc1,train,5,0,1,48232 +pos,POS-C018764,COc1ccc(S(=O)(=O)CCc2nnc(NC(=O)c3ccc(OC)c(OC)c3)s2)cc1,train,8,0,1,482950 +pos,POS-C018766,COc1ccc(S(=O)(=O)N(C)C2CCOC2)c(CC(=O)O)c1,train,5,0,1,74951 +pos,POS-C018767,COc1ccc(S(=O)(=O)N(C)C2CN(c3ccc(C4CC4)nn3)C2)cc1Cl,train,8,0,1,220253 +pos,POS-C018768,COc1ccc(S(=O)(=O)N(C)CC(=O)NC2CCCC2)cc1,train,5,0,1,110707 +pos,POS-C018769,COc1ccc(S(=O)(=O)N(C)CCO)cc1-c1nnc2c3ccccc3c(C)nn12,train,8,0,1,482968 +pos,POS-C018770,COc1ccc(S(=O)(=O)N(C)Cc2ccco2)c(CC(=O)O)c1,train,5,0,1,97974 +pos,POS-C018771,COc1ccc(S(=O)(=O)N(C)Cc2cnn(C)c2)c2ccccc12,train,8,0,1,176025 +pos,POS-C018773,COc1ccc(S(=O)(=O)N(CCO)c2ccccc2CN(C)C/C=C/c2ccc(Cl)cc2)cc1,train,24,0,1,386694 +pos,POS-C018774,COc1ccc(S(=O)(=O)N2CC(N3CCCC3)C2)cc1F,train,8,0,1,454959 +pos,POS-C018775,COc1ccc(S(=O)(=O)N2CC(NC(=O)N3CCC(C)CC3)C2)cc1,train,8,0,1,194770 +pos,POS-C018776,COc1ccc(S(=O)(=O)N2CC3CN(c4ccc(C(F)(F)F)cn4)CC3C2)cc1C,train,8,0,1,286365 +pos,POS-C018778,COc1ccc(S(=O)(=O)N2CCCC(C)C2)c2ccccc12,train,8,0,1,469803 +pos,POS-C018781,COc1ccc(S(=O)(=O)N2CCCC2C(=O)N2CCN(c3nc4ccccc4s3)CC2)cc1,train,16,0,1,356283 +pos,POS-C018783,COc1ccc(S(=O)(=O)N2CCCC2Cn2nccn2)cc1F,train,5,0,1,68577 +pos,POS-C018784,COc1ccc(S(=O)(=O)N2CCCC3(CCS(=O)(=O)C3)C2)c(C)c1,train,5,0,1,152170 +pos,POS-C018786,COc1ccc(S(=O)(=O)N2CCCN(CC(=O)O)CC2)cc1C,train,8,0,1,514809 +pos,POS-C018787,COc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc(OC)c(OC)c3)CC2)cc1OC,train,5,0,1,543743 +pos,POS-C018788,COc1ccc(S(=O)(=O)N2CCCc3cc(NC(=O)c4ccccc4Cl)ccc32)cc1,train,5,0,1,349608 +pos,POS-C018789,COc1ccc(S(=O)(=O)N2CCN(c3cc(-n4cccn4)nc(C)n3)CC2)cc1Cl,train,5,0,1,255049 +pos,POS-C018791,COc1ccc(S(=O)(=O)N2CCN(c3ncc(F)cn3)C(=O)C2)cc1Cl,train,5,0,1,512636 +pos,POS-C018793,COc1ccc(S(=O)(=O)N2CCN=C2SCc2c(F)cccc2Cl)cc1,train,5,0,1,163254 +pos,POS-C018794,COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCCN1CCOCC1,train,5,0,1,236248 +pos,POS-C018795,COc1ccc(S(=O)(=O)N2Cc3cncnc3C2)cc1C,train,5,0,1,64160 +pos,POS-C018797,COc1ccc(S(=O)(=O)NC(=O)C2CCC(F)(F)CC2)cn1,train,5,0,1,507755 +pos,POS-C018798,COc1ccc(S(=O)(=O)NC(=O)C2CCCOCC2)c(C)c1C,train,5,0,1,152155 +pos,POS-C018799,COc1ccc(S(=O)(=O)NC(C)(C)CC(=O)O)cc1C(N)=O,train,5,0,1,508266 +pos,POS-C018801,COc1ccc(S(=O)(=O)NC2(c3noc(C)n3)CCCCC2)cc1Br,train,5,0,1,463116 +pos,POS-C018802,COc1ccc(S(=O)(=O)NC2CC(=O)N(C)C2)cc1C(=O)O,train,5,0,1,45781 +pos,POS-C018804,COc1ccc(S(=O)(=O)NCC2(c3cccs3)CCCC2)c(OC)c1,train,5,0,1,229950 +pos,POS-C018805,COc1ccc(S(=O)(=O)NCC2CCN(Cc3ccccc3)CC2)c(OC)c1,train,5,0,1,543736 +pos,POS-C018807,COc1ccc(S(=O)(=O)NCCCC(=O)Nc2ccc(Sc3ccc(N)cc3)cc2)cc1,train,8,0,1,355001 +pos,POS-C018808,COc1ccc(S(=O)(=O)NCCCc2ccccc2)cc1,train,5,0,1,140784 +pos,POS-C018809,COc1ccc(S(=O)(=O)NCCc2c[nH]c3ccccc23)cc1NC(C)=O,train,5,0,1,256534 +pos,POS-C018810,COc1ccc(S(=O)(=O)NCCc2nc(-c3ccco3)cn2C)c(C)c1,train,5,0,1,530694 +pos,POS-C018811,COc1ccc(S(=O)(=O)NCCc2sc(-c3ccccc3)nc2C)cc1C,train,8,0,1,287173 +pos,POS-C018812,COc1ccc(S(=O)(=O)NCCn2cncn2)cc1OC,train,8,0,1,29822 +pos,POS-C018813,COc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCc3ccc(Cl)cn3)cc2)cc1,train,5,0,1,333408 +pos,POS-C018814,COc1ccc(S(=O)(=O)NCc2ccccn2)c2ccccc12,train,8,0,1,466641 +pos,POS-C018815,COc1ccc(S(=O)(=O)NCc2ccnc(N3CCCC3)n2)cc1,train,8,0,1,143989 +pos,POS-C018818,COc1ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)c2ccccc12,train,5,0,1,141038 +pos,POS-C018822,COc1ccc(S(=O)(=O)Nc2ccc(-n3c(C)nc4ccccc4c3=O)cc2)cc1F,train,8,0,1,329227 +pos,POS-C018823,COc1ccc(S(=O)(=O)Nc2ccc(C)c(N3CCCCC3=O)c2)c(OC)c1,train,8,0,1,292788 +pos,POS-C018824,COc1ccc(S(=O)(=O)Nc2ccc(CN3CCN(c4ccccn4)CC3)cc2)cc1,train,8,0,1,492649 +pos,POS-C018825,COc1ccc(S(=O)(=O)Nc2ccc(N3CCCC3=O)c(C)c2)cc1OC,train,8,0,1,259408 +pos,POS-C018828,COc1ccc(S(=O)(=O)Nc2ccccc2/C=C/c2ccncc2)cc1,train,8,0,1,277987 +pos,POS-C018829,COc1ccc(S(=O)(=O)Nc2ccccc2CN(C)C/C=C/c2ccc(Cl)cc2)cc1,train,16,0,1,493803 +pos,POS-C018830,COc1ccc(S(=O)(=O)Nc2cccnc2Nc2ccc(O)cc2)cc1,train,10,0,1,207715 +pos,POS-C018832,COc1ccc(S(=O)(=O)Nc2nnc(C(C)C)s2)cc1,train,8,0,1,27822 +pos,POS-C018833,COc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCCc2c[nH]c3ccccc23)cc1,train,8,0,1,318053 +pos,POS-C018834,COc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCCc2c[nH]c3ccccc23)cc1C,train,5,0,1,341062 +pos,POS-C018836,COc1ccc(S(=O)(=O)c2csc3c2NC(=O)CC3c2ccsc2)cc1,train,5,0,1,202732 +pos,POS-C018840,COc1ccc(S(N)(=O)=O)cc1C(=O)NC1CCN(C)CC1,train,5,0,1,455395 +pos,POS-C018843,COc1ccc(SCC2CN(C)CCC2c2ccc(F)cc2)cc1,train,8,0,1,292139 +pos,POS-C018844,COc1ccc(Sc2nccnc2-n2nc(C)cc2C)cc1,train,8,0,1,128714 +pos,POS-C018845,COc1ccc([C@@H](O)c2cc(-c3ncnc4cc(N5CCOCC5)ccc34)c(F)cc2Cl)nn1,train,5,0,1,362695 +pos,POS-C018847,COc1ccc([C@@H]2CC(=O)c3c(O)cc(OC)cc3O2)cc1,train,5,0,1,467236 +pos,POS-C018848,COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1,train,3,0,1,338674 +pos,POS-C018849,COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)cc3O2)cc1,train,8,0,1,399851 +pos,POS-C018850,COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)cc3O2)cc1O,train,13,0,1,399887 +pos,POS-C018851,COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1,train,5,0,1,399864 +pos,POS-C018852,COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1O,train,13,0,1,399882 +pos,POS-C018854,COc1ccc([C@@H]2CN(Cc3ccccc3)C[C@H]2N)cc1,train,8,0,1,224251 +pos,POS-C018856,COc1ccc([C@@H]2C[C@H]2C(=O)N2CC[C@H](C)O[C@H](C)C2)cc1,train,8,0,1,476908 +pos,POS-C018857,COc1ccc([C@@H]2C[C@H]2C(=O)NC2CC(C(=O)O)C2)cc1,train,5,0,1,140931 +pos,POS-C018860,COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1,train,13,0,1,340931 +pos,POS-C018861,COc1ccc([C@@]23Oc4cc(OC)cc(OC)c4[C@]2(O)[C@H](O)[C@H](C(=O)O)[C@H]3c2ccccc2)cc1,train,5,0,1,496819 +pos,POS-C018863,COc1ccc([C@H](C)Nc2nnc(-c3ccc(-n4cnc(C)c4)c(OC)n3)cc2C)cc1,train,5,0,1,367535 +pos,POS-C018864,COc1ccc([C@H](CC(=O)O)N2CCN(CCCc3ccc4c(n3)NCCC4)C2=O)cn1,train,8,0,1,358986 +pos,POS-C018865,COc1ccc([C@H]2N[C@H](C(=O)O)Cc3c2[nH]c2ccccc32)cc1CN1CCN(c2ccccc2F)CC1,train,5,0,1,405893 +pos,POS-C018867,COc1ccc([C@H]2O[C@@H](c3ccc(OC)c(OC)c3)[C@@H](C)[C@@H]2C)cc1OC,train,5,0,1,343819 +pos,POS-C018869,COc1ccc([C@H]2Oc3cc(O)cc(O)c3C(=O)[C@H]2[C@@H]2C(=O)c3c(O)cc(O)cc3O[C@@H]2c2ccc(OC)cc2)cc1,train,5,0,1,554355 +pos,POS-C018872,COc1ccc2[nH]c(=O)c(C(=O)NC3CC3)cc2c1,train,5,0,1,61597 +pos,POS-C018874,COc1ccc2[nH]c(=O)c3c(c2c1)OC(C)(C)C=C3,train,8,0,1,91583 +pos,POS-C018875,COc1ccc2[nH]c(=O)c3sccc3c2c1Br,train,10,0,2,34503 +pos,POS-C018876,COc1ccc2[nH]c(=S)[nH]c2c1,train,5,0,1,438402 +pos,POS-C018877,COc1ccc2[nH]c(C(=O)N3CCC(CC(C)(C)O)CC3)cc2c1,train,5,0,1,268427 +pos,POS-C018878,COc1ccc2[nH]c(C(=O)c3ccccc3)cc2c1,train,4,0,1,119668 +pos,POS-C018879,COc1ccc2[nH]c(C)c(-c3csc(NC(=O)C4CC(=O)OC4(C)C)n3)c2c1,train,5,0,1,482908 +pos,POS-C018880,COc1ccc2[nH]c(C)c(C(=O)O)c2c1,train,5,0,1,12098 +pos,POS-C018881,COc1ccc2[nH]c(CN3CCC(c4ncc[nH]4)CC3)nc2n1,train,8,0,1,463243 +pos,POS-C018882,COc1ccc2[nH]c(O)c(-c3[nH]c4ccccc4c3N=O)c2c1,train,5,0,1,521757 +pos,POS-C018884,COc1ccc2[nH]cc(/C=C3\C(=O)Nc4ccc(NC(=O)CCN5CCCCC5)cc43)c2c1,train,8,0,1,386338 +pos,POS-C018886,COc1ccc2[nH]cc(CC(=O)N3CCC(CS(C)(=O)=O)C3)c2c1,train,5,0,1,187297 +pos,POS-C018887,COc1ccc2[nH]cc(CC(=O)N3CCCCC3c3ccnn3C)c2c1,train,8,0,1,293126 +pos,POS-C018888,COc1ccc2[nH]cc(CC(=O)N3CCN(C(=O)c4cccn4C)CC3)c2c1,train,5,0,1,318388 +pos,POS-C018889,COc1ccc2[nH]cc(CC(=O)N3CC[C@H]4[C@@H](C3)NC(=O)N4C)c2c1,train,5,0,1,225789 +pos,POS-C018892,COc1ccc2[nH]cc(CC(N)C(=O)O)c2c1,train,5,0,1,450088 +pos,POS-C018893,COc1ccc2[nH]cc(CCN3C(=O)N[C@@H](CCC(=O)O)C3=O)c2c1,train,5,0,1,176541 +pos,POS-C018895,COc1ccc2[nH]cc(CCNC(=O)C3(c4ccccc4)CCOCC3)c2c1,train,8,0,1,355821 +pos,POS-C018896,COc1ccc2[nH]cc(CCNC(=O)CC(Cn3cnnn3)c3ccc(Cl)cc3)c2c1,train,5,0,1,490087 +pos,POS-C018898,COc1ccc2[nH]cc(CCNC(=O)CC3CCN(C(=O)C4CCCCC4)CC3)c2c1,train,5,0,1,382172 +pos,POS-C018899,COc1ccc2[nH]cc(CCNC(=O)CCc3c(C)c(C#N)c4[nH]c5ccccc5n4c3=O)c2c1,train,5,0,1,391520 +pos,POS-C018900,COc1ccc2[nH]cc(CCNC(=O)Cc3ccc(F)cc3)c2c1,train,8,0,1,478967 +pos,POS-C018901,COc1ccc2[nH]cc(CCNC(=O)[C@H](C(C)C)N3Cc4ccccc4C3=O)c2c1,train,5,0,1,368074 +pos,POS-C018902,COc1ccc2[nH]cc(CCNC(=O)[C@H](CC(C)C)N3Cc4ccccc4C3=O)c2c1,train,7,0,1,379517 +pos,POS-C018903,COc1ccc2[nH]cc(CCNC(=O)c3cc(-c4ccccn4)nc4ccccc34)c2c1,train,8,0,1,383680 +pos,POS-C018905,COc1ccc2[nH]cc(CCNC(=O)c3cc4n(n3)CCCN(Cc3ccc(F)cc3)C4=O)c2c1,train,8,0,1,385005 +pos,POS-C018906,COc1ccc2[nH]cc(CCNC(=O)c3ccc(NC(=O)C4=CSCCO4)cc3)c2c1,train,5,0,1,352510 +pos,POS-C018907,COc1ccc2[nH]cc(CCNC(=O)c3cccc(NC(=O)c4nnc(CC(C)C)s4)c3)c2c1,train,8,0,1,378400 +pos,POS-C018908,COc1ccc2[nH]cc(CCNC(=O)c3cn(CC(C)C)c(=O)c4ccccc34)c2c1,train,8,0,1,378147 +pos,POS-C018909,COc1ccc2[nH]cc(CCNC(=O)c3nnn(Cc4ccccc4)c3-n3cccc3)c2c1,train,8,0,1,376091 +pos,POS-C018910,COc1ccc2[nH]cc(CCNC(=O)c3sc(NC(=O)CCC(=O)O)nc3C)c2c1,train,8,0,1,287958 +pos,POS-C018913,COc1ccc2c(-c3ccc(CNS(N)(=O)=O)cc3)ccnc2c1,train,8,0,1,167926 +pos,POS-C018914,COc1ccc2c(-c3ccc(O)c(C)c3)ccnc2c1,train,6,0,1,162970 +pos,POS-C018915,COc1ccc2c(=O)c(-c3c(C)cc(C)cc3C)c(O)[nH]c2c1,train,6,0,1,250705 +pos,POS-C018916,COc1ccc2c(=O)c(-c3ccccc3)coc2c1,train,7,0,1,460909 +pos,POS-C018919,COc1ccc2c(=O)c(Oc3ccc(C(=O)NCC4CCCO4)cc3)c(C)oc2c1,train,8,0,1,353043 +pos,POS-C018921,COc1ccc2c(=O)cc(-c3cc(Br)cc4c3OCOC4)oc2c1,train,5,0,1,198645 +pos,POS-C018923,COc1ccc2c(=O)cc(-c3ccccc3)oc2c1,train,6,0,1,460953 +pos,POS-C018924,COc1ccc2c(=O)cc(-c3nc(C(C)C)cs3)[nH]c2c1C,train,11,0,1,523617 +pos,POS-C018926,COc1ccc2c(=O)n(CC3(O)CCC3)cnc2c1,train,8,0,1,66546 +pos,POS-C018927,COc1ccc2c(=O)n(CC3CCN(C(=O)c4nc5ccccc5s4)CC3)cnc2c1,train,8,0,1,351298 +pos,POS-C018928,COc1ccc2c(=O)n(CC3CCN(CCn4cc(C)cn4)CC3)cnc2c1,train,5,0,1,543598 +pos,POS-C018930,COc1ccc2c(=O)n(CC3CCN(c4c(C)c(C)nc5ncnn45)CC3)cnc2c1,train,5,0,1,340253 +pos,POS-C018931,COc1ccc2c(=O)n(CC3CCN(c4cc(=O)n5ccccc5n4)CC3)cnc2c1,train,8,0,1,352768 +pos,POS-C018934,COc1ccc2c(C(=O)Nc3ccc(NC(=O)c4nn(C5CCN(C(=O)CC(C)(C)C#N)CC5)c5ccc(F)cc45)cc3Cl)cnn2c1,train,4,0,1,413676 +pos,POS-C018935,COc1ccc2c(C(=O)O)cnn2c1,train,8,0,1,445727 +pos,POS-C018936,COc1ccc2c(C(=O)O)nsc2c1,train,5,0,1,444993 +pos,POS-C018937,COc1ccc2c(C(=S)N(C)CC(=O)O)cccc2c1C(F)(F)F,train,10,0,1,120643 +pos,POS-C018940,COc1ccc2c(C)c(CC(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)c(=O)oc2c1,train,5,0,1,363846 +pos,POS-C018941,COc1ccc2c(C)c(CCC(=O)N3CCCC3)c(=O)oc2c1C,train,5,0,1,263480 +pos,POS-C018943,COc1ccc2c(C)c(CCC(=O)N[C@H](CC(C)C)C(=O)O)c(=O)oc2c1C,train,8,0,1,323818 +pos,POS-C018946,COc1ccc2c(C)cc(=O)oc2c1,train,8,0,1,10958 +pos,POS-C018950,COc1ccc2c(C)nc(Nc3nc(=O)c(C)c(C)[nH]3)nc2c1,train,5,0,1,131710 +pos,POS-C018951,COc1ccc2c(CCNC(=O)C(C)Sc3nnnn3-c3cccc(C)c3)c[nH]c2c1,train,8,0,1,338494 +pos,POS-C018952,COc1ccc2c(Cc3ccccc3F)c3n(c(=O)c2c1OC)CCc1cc2c(cc1-3)OCO2,train,8,0,1,390826 +pos,POS-C018953,COc1ccc2c(Cl)c(C(=O)NNC(=O)C3CC3)sc2c1,train,10,0,2,58886 +pos,POS-C018954,COc1ccc2c(N3CCCN(Cc4cnn(C)c4)CC3)ncnc2c1F,train,8,0,1,261646 +pos,POS-C018955,COc1ccc2c(NC(=O)Nc3cccc(C(F)(F)F)n3)ccnc2c1,train,8,0,1,157831 +pos,POS-C018956,COc1ccc2c(NC3CCCN(c4cc(C)nn4C)C3)ncnc2c1F,train,8,0,1,261654 +pos,POS-C018957,COc1ccc2c(NC3CCOC4(CCCC4)C3)ncnc2c1F,train,8,0,1,223871 +pos,POS-C018958,COc1ccc2c(Nc3cc(NC(=O)c4cccc(C(C)(C)C#N)c4)ccc3C)ncnc2c1,train,4,0,1,391512 +pos,POS-C018959,COc1ccc2c(OC)c3ccoc3nc2c1,train,7,0,1,37554 +pos,POS-C018960,COc1ccc2c(OC)c3ccoc3nc2c1OC,train,8,0,1,59958 +pos,POS-C018961,COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCN(C)C(=O)[C@@H]4C3)cc(-c3nc(C(C)C)cs3)nc2c1C,train,13,0,1,418013 +pos,POS-C018962,COc1ccc2c(Oc3ccc(NC(=O)c4c(C)n(CC(C)(C)O)n(-c5ccccc5)c4=O)cc3F)ccnc2c1,train,8,0,1,408527 +pos,POS-C018963,COc1ccc2c(c1)-c1nn(CCCN(C)C)c3ccc([N+](=O)[O-])c(c13)N2,train,5,0,1,257382 +pos,POS-C018966,COc1ccc2c(c1)C(=O)N(Cc1ccccc1)C1CCCCC21,train,8,0,1,316431 +pos,POS-C018967,COc1ccc2c(c1)C(C(=O)N(Cc1ccc(N(C)C)cc1)c1ccc(C(C)C)cc1)CCC2,train,24,0,1,406470 +pos,POS-C018969,COc1ccc2c(c1)C(C(=O)NC(C)c1cn(C)nc1C)CC2,train,8,0,1,227356 +pos,POS-C018970,COc1ccc2c(c1)C(C1CCN(C)CC1)Oc1ccccc1S2,train,8,0,1,291021 +pos,POS-C018971,COc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)O)c1nnc(C)n1-2,train,5,0,1,481435 +pos,POS-C018972,COc1ccc2c(c1)C(c1ccc(F)cc1)=C(CN1CCCC1)CO2,train,10,0,1,312909 +pos,POS-C018974,COc1ccc2c(c1)C1(CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)C1)C(=O)N2C,train,8,0,1,316027 +pos,POS-C018975,COc1ccc2c(c1)C1=NN(C(C)=O)C(c3ccccc3)C1CC2,train,5,0,1,282464 +pos,POS-C018978,COc1ccc2c(c1)CC(C(=O)NCc1ccnc(-n3ccnc3)c1)CO2,train,8,0,1,283295 +pos,POS-C018979,COc1ccc2c(c1)CC(C(=O)Nc1cc(C)[nH]n1)CO2,train,5,0,1,96598 +pos,POS-C018982,COc1ccc2c(c1)CCCCN2C(=O)c1cn(C)nn1,train,8,0,1,100127 +pos,POS-C018984,COc1ccc2c(c1)CCCN2C(=O)c1n[nH]c2c1C[C@H](C)O[C@@H]2C,train,8,0,1,262000 +pos,POS-C018985,COc1ccc2c(c1)CCN(C(=O)C1CCc3nc(C)[nH]c3C1)C2,train,5,0,1,480333 +pos,POS-C018988,COc1ccc2c(c1)CCN2C(=O)c1ccnc(NC(=O)C(C)C)c1,train,8,0,1,256340 +pos,POS-C018990,COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](NCCCCCCN3C(=O)CCC3=O)CC[C@@H]12,train,8,0,1,404238 +pos,POS-C018992,COc1ccc2c(c1)CN(C)CCS2,train,8,0,1,17017 +pos,POS-C018994,COc1ccc2c(c1)N(C(=O)c1cnnn1C)CC(C)O2,train,8,0,1,67229 +pos,POS-C018995,COc1ccc2c(c1)N(C(=O)c1ncn(C(C)(C)C)n1)CC(C)O2,train,8,0,1,188432 +pos,POS-C018997,COc1ccc2c(c1)N(CC(C)CN(C)C)c1ccccc1S2,train,8,0,1,264580 +pos,POS-C018999,COc1ccc2c(c1)N1C(=O)C[C@@]34C=CC[N@+]5([O-])CC[C@H]2[C@H](CC3)[C@@]145,train,8,0,1,483182 +pos,POS-C019000,COc1ccc2c(c1)N=C1C(CC(=O)N1CCN(C)C)S2,train,16,0,2,102859 +pos,POS-C019002,COc1ccc2c(c1)OC(c1ccc(OC)c(OC)c1)CC2=O,train,5,0,1,473384 +pos,POS-C019003,COc1ccc2c(c1)OCCN(C(=O)C1CC(=O)N(C3CCCCC3)C1)C2,train,5,0,1,488609 +pos,POS-C019004,COc1ccc2c(c1)OCCN(C(=O)c1csc(NC(C)=O)n1)C2,train,5,0,1,131375 +pos,POS-C019006,COc1ccc2c(c1)OCc1c-2oc2cc(OC)ccc12,train,5,0,1,160512 +pos,POS-C019010,COc1ccc2c(c1)[C@H](n1cc(CN3CCNC(=O)C3)nn1)CCO2,train,5,0,1,525702 +pos,POS-C019011,COc1ccc2c(c1)[nH]c1c(C)nccc12,train,11,0,1,38437 +pos,POS-C019012,COc1ccc2c(c1)c(C(=O)CSc1ccccc1)c(C)n2C,train,8,0,1,250572 +pos,POS-C019013,COc1ccc2c(c1)c(C(=O)NCC(O)C1CC1)c(C)n2C1CC1,train,5,0,1,264009 +pos,POS-C019014,COc1ccc2c(c1)c(C(=O)Nc1cc(C(=O)OC(C)(C)C)ccc1F)cn2C(C)=O,train,4,0,1,352102 +pos,POS-C019017,COc1ccc2c(c1)c(CC(=O)N1CCOCC1)c(C)n2C(=O)c1ccc(Cl)cc1,train,5,0,1,351891 +pos,POS-C019018,COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1,train,5,0,1,241137 +pos,POS-C019019,COc1ccc2c(c1)c(CC(=O)OCC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1,train,13,0,1,304985 +pos,POS-C019020,COc1ccc2c(c1)c(CN1CCC(C(=O)NCc3ccccc3Cl)CC1)cn2C,train,6,0,1,368495 +pos,POS-C019022,COc1ccc2c(c1)cc(C(=O)N[C@H](C(=O)NCCc1c[nH]c3ccccc13)C(C)C)n2C,train,5,0,1,496006 +pos,POS-C019024,COc1ccc2c(c1)nc(SCc1ccc(Cl)cc1)n2C,train,5,0,1,122613 +pos,POS-C019028,COc1ccc2c(c1O)-c1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3,train,16,0,1,291282 +pos,POS-C019029,COc1ccc2c(c1OC)C(=O)N(c1ccc(C)c(C)c1)C2=O,train,5,0,1,208306 +pos,POS-C019030,COc1ccc2c(c1OC)C(=O)N1N=C(c3ccc(C)cc3)CC21,train,8,0,1,246357 +pos,POS-C019034,COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2cc3c(cc2CCN1C)OCO3,train,8,0,1,312028 +pos,POS-C019035,COc1ccc2c(c1OC)C(C)=NC(Cc1ccccc1)C(=O)N2,train,8,0,1,252515 +pos,POS-C019036,COc1ccc2c(c1OC)CC1c3c(cc4c(c3-2)OCO4)CCN1C,train,8,0,1,285924 +pos,POS-C019038,COc1ccc2c(c1OC)OC1c3ccc(O)cc3OCC21,train,5,0,1,467231 +pos,POS-C019040,COc1ccc2c(ccn2CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c1,train,8,0,1,332880 +pos,POS-C019041,COc1ccc2c(ccn2CC(=O)N[C@@H](Cc2ccccc2)C(=O)O)c1,train,5,0,1,282647 +pos,POS-C019043,COc1ccc2c(ccn2CCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c1,train,5,0,1,352382 +pos,POS-C019044,COc1ccc2c(ccn2CCCNC(=O)Cn2c(C)ccc2C)c1,train,5,0,1,294905 +pos,POS-C019045,COc1ccc2c(n1)c(CCNC(=O)c1ccco1)c1n2Cc2cccnc2-1,train,5,0,1,305726 +pos,POS-C019046,COc1ccc2c3c([nH]c2c1)C(C)=NCC3,train,11,0,1,41973 +pos,POS-C019048,COc1ccc2c3c([nH]c2c1)C(C=C(C)C)N1C(=O)C2CCCN2C(=O)C1C3,train,5,0,1,339504 +pos,POS-C019049,COc1ccc2c3c([nH]c2c1)[C@H](CC(C)C)N1C(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)[C@@H]1C3,train,5,0,1,389175 +pos,POS-C019052,COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(C)C2,train,37,0,1,185412 +pos,POS-C019055,COc1ccc2c3c1O[C@H]1C[C@@H](OC(C)=O)C=C[C@@]31CCN(C)C2,train,8,0,1,263485 +pos,POS-C019056,COc1ccc2c3c1O[C@H]1C[C@H](O)C=C[C@@]31CCN(C)C2,train,8,0,1,185517 +pos,POS-C019057,COc1ccc2c3c4n(c2c1)[C@@H](C=C(C)C)OOC(C)(C)C[C@@H]4N1C(=O)[C@@H]2CCCN2C(=O)[C@]1(O)[C@H]3OCC=C(C)C,train,5,0,1,411164 +pos,POS-C019058,COc1ccc2c3ccnc4ccc(=O)n(c2c1)c43,train,13,0,1,81224 +pos,POS-C019059,COc1ccc2c3n(c(=NC(=O)c4cccnc4)nc2c1OC)CCN3,train,5,0,1,207984 +pos,POS-C019060,COc1ccc2cc(-c3c(-c4ccncc4)nc(-c4ccc(S(C)(=O)=O)cc4C)n3C)ccc2c1,train,4,0,1,397990 +pos,POS-C019061,COc1ccc2cc(-c3cc(-c4cc(Cl)cc(Cl)c4)nn3[C@@H](C)c3ccc(C(=O)NCCC(=O)O)cc3)ccc2c1,train,5,0,1,410171 +pos,POS-C019062,COc1ccc2cc(-c3nc(-c4ccc([S+](C)[O-])cc4)[nH]c3-c3ccncc3)ccc2c1,train,6,0,1,383472 +pos,POS-C019063,COc1ccc2cc(/C=N/NC(=O)CN(c3cccc(C)c3)S(C)(=O)=O)c(Cl)nc2c1,train,8,0,1,310371 +pos,POS-C019064,COc1ccc2cc(C#N)c(SCC(=O)Nc3nc4cc(C)ccc4s3)nc2c1,train,8,0,1,303774 +pos,POS-C019065,COc1ccc2cc(C(=O)/C=C/c3cccnc3)ccc2c1,train,8,0,1,240689 +pos,POS-C019066,COc1ccc2cc(C(=O)N(Cc3ccsc3)C3CC3)[nH]c2c1,train,5,0,1,210065 +pos,POS-C019069,COc1ccc2cc(C(=O)N3CCOCC3C(=O)O)cnc2c1,train,8,0,1,127703 +pos,POS-C019071,COc1ccc2cc(C(=O)NC3CN(c4ccccn4)C3)[nH]c2c1,train,8,0,1,473241 +pos,POS-C019075,COc1ccc2cc(C(=O)OC(C)C)sc(=O)c2c1OC,train,16,0,2,94759 +pos,POS-C019076,COc1ccc2cc(C(C)C(=O)NC3CCCCC3)ccc2c1,train,8,0,1,295855 +pos,POS-C019078,COc1ccc2cc(C(C)C(=O)NCc3ccccn3)ccc2c1,train,8,0,1,282490 +pos,POS-C019079,COc1ccc2cc(C(C)C(=O)Nc3cc(C)on3)ccc2c1,train,5,0,1,210287 +pos,POS-C019080,COc1ccc2cc(C(C)C(=O)Oc3ccc(C(N)=S)cc3)ccc2c1,train,8,0,1,541579 +pos,POS-C019083,COc1ccc2cc(NC(=O)N3CCCC3)ccc2n1,train,8,0,1,96216 +pos,POS-C019086,COc1ccc2cc(S(=O)(=O)N[C@H](CC(=O)N[C@H](Cc3ccc(CN4[C@H](C)CCC[C@@H]4C)cc3)C(=O)N(C)C(C)C)c3ccc4c(c3)OCO4)ccc2c1,train,8,0,1,420654 +pos,POS-C019087,COc1ccc2cc(S(=O)(=O)Nc3ccccn3)ccc2c1,train,8,0,1,121171 +pos,POS-C019088,COc1ccc2cc1Oc1ccc(cc1)C[C@@H]1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)cc3c1[C@@H](C2)N(C)CC3,train,7,0,1,417827 +pos,POS-C019089,COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(O)c(OC)cc3c1[C@@H](C2)N(C)CC3,train,7,0,1,499295 +pos,POS-C019090,COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(O)c(OC)cc3c1[C@H](C2)N(C)CC3,train,4,0,1,499281 +pos,POS-C019091,COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)c(OC)c3c1[C@H](C2)N(C)CC3,train,7,0,1,418811 +pos,POS-C019092,COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3,train,12,0,1,417811 +pos,POS-C019093,COc1ccc2cc3n(c(=O)c2c1OC)CCc1cc2c(cc1-3)OCO2,train,8,0,1,481705 +pos,POS-C019094,COc1ccc2ccc(=O)oc2c1,train,5,0,1,8606 +pos,POS-C019095,COc1ccc2ccc(=O)oc2c1C(C=O)=C(C)C,train,5,0,1,88764 +pos,POS-C019096,COc1ccc2ccc(=O)oc2c1C(OC(C)=O)C(=O)C(C)C,train,5,0,1,173649 +pos,POS-C019097,COc1ccc2ccc(=O)oc2c1CC(=O)C(C)C,train,8,0,1,94746 +pos,POS-C019100,COc1ccc2ccc(=O)oc2c1OC,train,8,0,1,504039 +pos,POS-C019101,COc1ccc2ccc(NCC3(C(N)=O)CCOCC3)nc2c1,train,8,0,1,183251 +pos,POS-C019103,COc1ccc2cccc(CCNC(C)=O)c2c1,train,52,0,1,97680 +pos,POS-C019104,COc1ccc2cccc(NS(=O)(=O)N3CCOCC3)c2n1,train,8,0,1,69424 +pos,POS-C019105,COc1ccc2ccccc2c1-c1nnc2ccc3ccccc3n12,train,8,0,1,302922 +pos,POS-C019106,COc1ccc2ccccc2c1/C=N/NC(=O)CCC(=O)Nc1cc(C)ccc1C,train,5,0,1,366532 +pos,POS-C019109,COc1ccc2ccccc2c1C=Nc1cccc(C(C)=O)c1,train,5,0,1,276947 +pos,POS-C019110,COc1ccc2ccccc2c1CCNC(=O)C1CC(O)C1,train,5,0,1,222752 +pos,POS-C019111,COc1ccc2ccccc2c1CNC(=O)N1CCOCC1,train,5,0,1,179800 +pos,POS-C019112,COc1ccc2ccccc2c1CNCCN1CCOCC1,train,8,0,1,230732 +pos,POS-C019113,COc1ccc2ccccc2c1CNCCc1ccccc1F,train,8,0,1,282002 +pos,POS-C019114,COc1ccc2ccccc2c1CNCc1ccc(C(=O)O)cc1,train,5,0,1,280952 +pos,POS-C019115,COc1ccc2ccccc2c1CNCc1ccc2c(c1)OCO2,train,8,0,1,280889 +pos,POS-C019116,COc1ccc2cccnc2c1CNC(=O)C1CC1,train,8,0,1,93298 +pos,POS-C019119,COc1ccc2nc(-c3ccc(C)c(NC(=O)C(C)Oc4ccc5c(c4)OCO5)c3)cn2n1,train,8,0,1,364068 +pos,POS-C019121,COc1ccc2nc(-c3ccc(Cl)c(NC(=O)c4cccs4)c3)cn2n1,train,8,0,1,198871 +pos,POS-C019123,COc1ccc2nc(-c3ccc(OC)c(NS(=O)(=O)c4ccccc4Cl)c3)cn2n1,train,8,0,1,276237 +pos,POS-C019124,COc1ccc2nc(-n3ncc(Cl)c(Cl)c3=O)sc2c1,train,5,0,1,34391 +pos,POS-C019125,COc1ccc2nc(/C=C/c3cccc([N+](=O)[O-])c3)n(-c3ccc(C(=O)O)cc3)c(=O)c2c1,train,5,0,1,361686 +pos,POS-C019126,COc1ccc2nc(C(=O)N3CCCCC3)ccc2c1,train,8,0,1,134473 +pos,POS-C019127,COc1ccc2nc(C(=O)N3CCN(c4ccccn4)CC3)cc(OC)c2c1,train,8,0,1,313828 +pos,POS-C019128,COc1ccc2nc(C(=O)NC(C)c3ccc(F)cc3)cn2n1,train,5,0,1,123672 +pos,POS-C019130,COc1ccc2nc(C(=O)O)ccc2c1,train,8,0,1,21247 +pos,POS-C019131,COc1ccc2nc(C)c(C(=O)N3CCCCC3)n2n1,train,8,0,1,72051 +pos,POS-C019132,COc1ccc2nc(C)c(C(=O)N3CCOCC4(CCC4)C3)cc2c1,train,8,0,1,483794 +pos,POS-C019133,COc1ccc2nc(C)cc(C(=O)O)c2c1,train,8,0,1,23169 +pos,POS-C019134,COc1ccc2nc(C)cc(SCC(=O)Nc3csc4nc(=O)c(C)nn34)c2c1,train,5,0,1,244151 +pos,POS-C019135,COc1ccc2nc(C3CC3)cc(C(=O)N3CC[S+]([O-])CC3)c2c1,train,8,0,1,217556 +pos,POS-C019136,COc1ccc2nc(CN3CCNCC3)sc2c1,train,8,0,1,47270 +pos,POS-C019138,COc1ccc2nc(N(CCn3cccn3)C(=O)COc3ccccc3OC)sc2c1,train,8,0,1,334653 +pos,POS-C019139,COc1ccc2nc(N(CCn3cccn3)C(=O)c3cc4ccccc4o3)sc2c1,train,5,0,1,489144 +pos,POS-C019140,COc1ccc2nc(N(Cc3ccncc3)C(=O)CCc3ccccc3)sc2c1,train,8,0,1,349919 +pos,POS-C019141,COc1ccc2nc(N3CCN(C)CC3)c(C)nc2c1,train,8,0,1,514453 +pos,POS-C019143,COc1ccc2nc(NC(=O)Nc3cccc(C)c3)sc2c1,train,8,0,1,124232 +pos,POS-C019144,COc1ccc2nc(NC(=O)Nc3ccccc3)sc2c1,train,8,0,1,86057 +pos,POS-C019145,COc1ccc2nc(NC(=O)c3cccnc3Cl)sc2c1,train,5,0,1,55259 +pos,POS-C019146,COc1ccc2nc(NCC3CCCO3)c(C)nc2c1,train,8,0,1,102661 +pos,POS-C019148,COc1ccc2nc(Nc3ncccc3C(=O)O)sc2c1,train,5,0,1,56760 +pos,POS-C019149,COc1ccc2nc(OC3CCNCC3)sc2c1,train,10,0,2,45462 +pos,POS-C019152,COc1ccc2nc(Sc3ncccc3C(=O)O)[nH]c2c1,train,8,0,1,56744 +pos,POS-C019153,COc1ccc2nc([S+]([O-])Cc3ncc(C)c(OC)c3C)[nH]c2c1,train,26,0,1,175976 +pos,POS-C019154,COc1ccc2nc3cc(Cl)ccc3c(Nc3cc(CN4CCCC4)c(O)c(CN4CCCC4)c3)c2n1,train,5,0,1,402757 +pos,POS-C019155,COc1ccc2nc3cc(Cl)ccc3c(Nc3ccc(O)c(CN4CCN(C)CC4)c3)c2c1,train,4,0,1,385617 +pos,POS-C019157,COc1ccc2nc3occc3c(OC)c2c1,train,8,0,1,37546 +pos,POS-C019158,COc1ccc2ncc(Cl)c(N(C)CC(=O)NC3CC3)c2c1,train,8,0,1,133287 +pos,POS-C019159,COc1ccc2ncc(Cl)c(NCC(C)(C)C(N)=O)c2c1,train,8,0,1,98238 +pos,POS-C019160,COc1ccc2nccc(C(=O)CC[C@@H]3CCN(CC#Cc4cc(F)cc(F)c4F)C[C@@H]3C(=O)O)c2c1,train,5,0,1,397909 +pos,POS-C019161,COc1ccc2nccc(C(=O)N3CCN(C(=O)C4CCCO4)CC3)c2c1,train,6,0,1,289951 +pos,POS-C019162,COc1ccc2nccc(C(=O)N3CCN(Cc4cccnc4)CC3)c2c1,train,8,0,1,313731 +pos,POS-C019163,COc1ccc2nccc(C(=O)N3CCN(c4ccc(C(F)(F)F)cn4)CC3)c2c1,train,7,0,1,485990 +pos,POS-C019165,COc1ccc2nccc(C(=O)NC3CCS(=O)(=O)C3)c2c1,train,6,0,1,93838 +pos,POS-C019166,COc1ccc2nccc(C(=O)NCC3CCOCC3)c2c1,train,7,0,1,179989 +pos,POS-C019168,COc1ccc2nccc(C(=O)NCCn3nc(C)cc3C)c2c1,train,8,0,1,218818 +pos,POS-C019169,COc1ccc2nccc(C(=O)Nc3cc(C(C)(C)C)no3)c2c1,train,8,0,1,213780 +pos,POS-C019171,COc1ccc2nccc(C(=O)O)c2c1,train,5,0,1,21337 +pos,POS-C019173,COc1ccc2nnc(CCC(=O)N3CCCC3)n2n1,train,8,0,1,47422 +pos,POS-C019175,COc1ccc2nnc(CNC(=O)c3ccc4ncccc4c3)n2n1,train,9,0,1,160384 +pos,POS-C019176,COc1ccc2oc(-c3ccc(CNC(=O)C4CCCCC4)cc3)nc2c1,train,5,0,1,337597 +pos,POS-C019177,COc1ccc2oc(-c3cccc(NC(=O)COc4ccccc4)c3C)nc2c1,train,8,0,1,349239 +pos,POS-C019179,COc1ccc2oc(-c3ccccc3)cc(=O)c2c1,train,6,0,1,460921 +pos,POS-C019181,COc1ccc2oc(-c3csc(NC(=O)Cc4ccc(F)cc4)n3)cc2c1,train,8,0,1,274653 +pos,POS-C019182,COc1ccc2oc(=NCc3ccccc3)c(C(N)=O)cc2c1,train,5,0,1,204184 +pos,POS-C019184,COc1ccc2oc(=O)c(-c3nnc(NC4CCCCC4)s3)cc2c1,train,8,0,1,529666 +pos,POS-C019185,COc1ccc2oc(=O)cc(C)c2c1,train,5,0,1,10978 +pos,POS-C019186,COc1ccc2oc(N3CCC(OC)CC3)nc2c1,train,5,0,1,71600 +pos,POS-C019187,COc1ccc2oc3c(OC)c4c(c(O)c3c(=O)c2c1OC)C1CCCC(C)(O4)O1,train,8,0,1,335165 +pos,POS-C019188,COc1ccc2occ(C(=O)N3CCN(C)CC3C(C)C)c2c1,train,8,0,1,230792 +pos,POS-C019189,COc1ccc2occ(C(=O)c3ccc(N=C(C)N(C)C)cc3)c2c1,train,8,0,1,538370 +pos,POS-C019190,COc1ccc2sc(N(CC3CCCO3)C(=O)C3CCCC3)nc2c1,train,5,0,1,264287 +pos,POS-C019191,COc1ccc2sc(N(CC3CCCO3)C(=O)c3cc(C)on3)nc2c1,train,5,0,1,214048 +pos,POS-C019192,COc1ccc2sc(N(CCCN(C)C)C(=O)C3CCCCC3)nc2c1,train,8,0,1,300185 +pos,POS-C019193,COc1ccc2sc(N(CCN3CCOCC3)C(=O)c3ccc(SC)cc3)nc2c1,train,5,0,1,339598 +pos,POS-C019194,COc1ccc2sc(N(Cc3ccco3)C(C)=O)nc2c1,train,8,0,1,87979 +pos,POS-C019195,COc1ccc2sc(N3CCC(N4CC(=O)N(C5CC5)C4=O)CC3)nc2c1,train,8,0,1,260341 +pos,POS-C019197,COc1ccc2sc(N3CCN(c4ccccn4)CC3)nc2c1,train,8,0,1,172880 +pos,POS-C019198,COc1ccc2sc(NC(=O)c3cc(C)c(F)cn3)nc2c1,train,5,0,1,83731 +pos,POS-C019200,COc1cccc(-c2[nH]c3ccccc3c2C2CCC(=O)N2C)c1,train,13,0,2,282210 +pos,POS-C019202,COc1cccc(-c2c(C)n(Cc3c(F)cccc3C(F)(F)F)c(=O)n(C[C@H](NCCCC(=O)O)c3ccccc3)c2=O)c1F,train,15,0,1,410256 +pos,POS-C019205,COc1cccc(-c2cc(-c3ccccc3)nc3ncnc(N)c23)c1,train,5,0,1,275668 +pos,POS-C019206,COc1cccc(-c2cc(-c3cccs3)c(C#N)c(=O)[nH]2)c1,train,5,0,1,156891 +pos,POS-C019208,COc1cccc(-c2cc(=O)n3[nH]c(-c4ccccc4)nc3n2)c1,train,8,0,1,200659 +pos,POS-C019209,COc1cccc(-c2cc(C(=O)N(C)C3CN(c4ccc(C)nn4)C3)n(C)n2)c1,train,8,0,1,318864 +pos,POS-C019212,COc1cccc(-c2cc(C(=O)NC3CC3)c3ccccc3n2)c1,train,8,0,1,481950 +pos,POS-C019213,COc1cccc(-c2cc(C(=O)Nc3cc(CO)ccc3C)[nH]n2)c1,train,5,0,1,533479 +pos,POS-C019214,COc1cccc(-c2cc(C(=O)Nc3cnn(CC(N)=O)c3)[nH]n2)c1,train,5,0,1,128955 +pos,POS-C019217,COc1cccc(-c2cc(CNC(=O)c3cc(Cl)ccc3OC)no2)c1,train,8,0,1,242956 +pos,POS-C019218,COc1cccc(-c2cc(F)c(Nc3ncccc3C(=O)O)c(F)c2)c1,train,8,0,1,477658 +pos,POS-C019219,COc1cccc(-c2cc(F)ccc2[C@H]2Cc3nc(N)nc(C)c3C(=O)N2)n1,train,8,0,1,277627 +pos,POS-C019220,COc1cccc(-c2cc(NC(=O)C3CCOCC3)n(C)n2)c1,train,8,0,1,183204 +pos,POS-C019221,COc1cccc(-c2cc(NC(=O)c3cccc(-n4cccn4)n3)n(C)n2)c1,train,8,0,1,278540 +pos,POS-C019227,COc1cccc(-c2cc3nc(SCCN4CCCC4)n(C4CC4)c(=O)c3s2)c1,train,8,0,1,339401 +pos,POS-C019228,COc1cccc(-c2ccc(=O)n(Cc3cc(C)ccc3C)n2)c1,train,8,0,1,282352 +pos,POS-C019229,COc1cccc(-c2ccc(NC(=O)C3=C(C(=O)O)CCC3)c(F)c2)c1,train,5,0,1,277778 +pos,POS-C019230,COc1cccc(-c2ccc(SCc3ccncc3)nn2)c1,train,8,0,1,162554 +pos,POS-C019231,COc1cccc(-c2ccc([C@@H](Oc3cc(-c4ccc(C[C@H](N)C(=O)O)cc4)nc(N)n3)C(F)(F)F)cc2)c1,train,8,0,1,397923 +pos,POS-C019232,COc1cccc(-c2cn(CC(=O)NCc3ccc(C)c(C)c3)nc2N2CCOCC2)c1,train,8,0,1,379962 +pos,POS-C019235,COc1cccc(-c2cn3c(n2)N(C(=O)c2ccco2)CCC3)c1,train,6,0,1,207465 +pos,POS-C019237,COc1cccc(-c2cn3nc(C4CCCCC4)sc3n2)c1,train,12,0,1,176588 +pos,POS-C019239,COc1cccc(-c2nc(-c3ccncc3)no2)c1F,train,8,0,1,55525 +pos,POS-C019240,COc1cccc(-c2nc(=O)c3ccccc3[nH]2)c1,train,6,0,1,83987 +pos,POS-C019241,COc1cccc(-c2nc(C(=O)N3CCOCC3(C)C)c(C)[nH]2)c1,train,8,0,1,228221 +pos,POS-C019242,COc1cccc(-c2nc(C)c(C(=O)N[C@@H](CCSC)C(=O)O)s2)c1,train,8,0,1,180516 +pos,POS-C019243,COc1cccc(-c2nc(C)c(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)s2)c1,train,7,0,1,541687 +pos,POS-C019246,COc1cccc(-c2nc(CC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)cs2)c1,train,8,0,1,350069 +pos,POS-C019248,COc1cccc(-c2nc(COC(=O)c3nnn(-c4ccc(C)c(F)c4)c3C)c(C)o2)c1OC,train,8,0,1,364581 +pos,POS-C019250,COc1cccc(-c2nc3c(c(S(C)(=O)=O)nn3-c3ccccc3)c(=O)[nH]2)c1OC,train,8,0,1,278439 +pos,POS-C019251,COc1cccc(-c2nn3c(-c4cccs4)nnc3s2)c1,train,4,0,1,55751 +pos,POS-C019252,COc1cccc(-c2nnc(-c3ccc(Br)o3)o2)c1,train,8,0,1,54477 +pos,POS-C019253,COc1cccc(-c2nnc(NC(=O)c3ccnn3C(C)C)o2)c1,train,8,0,1,132021 +pos,POS-C019254,COc1cccc(-c2nnc(SCCOc3ccc4c(C)cc(=O)oc4c3)o2)c1,train,5,0,1,485839 +pos,POS-C019255,COc1cccc(-c2nnc3sc(-c4cccnc4)nn23)c1,train,8,0,1,82942 +pos,POS-C019256,COc1cccc(-c2noc(-c3cccc4c3oc(=O)n4C)n2)c1,train,5,0,1,158068 +pos,POS-C019257,COc1cccc(-c2noc(C3CCCN3C(=O)Nc3cc(C)cc(C)c3)n2)c1,train,8,0,1,338192 +pos,POS-C019258,COc1cccc(-c2noc(C3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)n2)c1OC,train,5,0,1,339799 +pos,POS-C019259,COc1cccc(-c2noc(Cn3ccnc3C)n2)c1OC,train,16,0,1,457531 +pos,POS-C019260,COc1cccc(-c2noc(N3CCC[C@H]3C(=O)O)n2)c1,train,5,0,1,64259 +pos,POS-C019264,COc1cccc(-n2ccc(C(=O)O)n2)c1,train,6,0,1,10827 +pos,POS-C019265,COc1cccc(-n2nc3c(=O)n(CC(=O)c4ccc(Br)cc4)nc(C)c3c2C)c1,train,5,0,1,329821 +pos,POS-C019267,COc1cccc(/C=N/N2CCN(c3ccncc3S(=O)(=O)N3CCCCC3)CC2)c1,train,6,0,1,344691 +pos,POS-C019268,COc1cccc(/C=N/NC(=O)C(C)n2nnc3ccccc32)c1,train,5,0,1,168986 +pos,POS-C019271,COc1cccc(/C=N/NC(=O)c2nc3nc(C)cc(C)n3n2)c1,train,5,0,1,516955 +pos,POS-C019273,COc1cccc(/C=N/NS(=O)(=O)c2ccccc2)c1OCc1cccc(Cl)c1,train,5,0,1,306364 +pos,POS-C019274,COc1cccc(/C=N/Nc2ccccc2C(=O)O)c1OCc1ccccc1,train,8,0,1,331649 +pos,POS-C019276,COc1cccc(C(=O)CSc2nnc(-c3ccc(F)cc3)n2CC2CCCO2)c1,train,8,0,1,333778 +pos,POS-C019278,COc1cccc(C(=O)Cn2cnc3sc(C)c(C)c3c2=O)c1,train,8,0,1,466572 +pos,POS-C019279,COc1cccc(C(=O)N(C(=O)c2cccc(OC)c2)c2c(C)n(C)n(-c3ccccc3)c2=O)c1,train,8,0,1,391446 +pos,POS-C019280,COc1cccc(C(=O)N(C)Cc2ccn(-c3ccccc3)n2)c1F,train,8,0,1,245624 +pos,POS-C019281,COc1cccc(C(=O)N(CCn2cccn2)c2nc3c(Cl)cccc3s2)c1OC,train,8,0,1,306395 +pos,POS-C019282,COc1cccc(C(=O)N(Cc2ccccc2)c2ccccn2)c1,train,8,0,1,481958 +pos,POS-C019284,COc1cccc(C(=O)N2CC(C)C(=O)Nc3ccccc32)c1,train,5,0,1,210292 +pos,POS-C019285,COc1cccc(C(=O)N2CC(Cn3cc(Br)cn3)C2)c1OC,train,7,0,1,133117 +pos,POS-C019287,COc1cccc(C(=O)N2CCC3(CC2)CNC(=O)C3)c1OC,train,5,0,1,187092 +pos,POS-C019288,COc1cccc(C(=O)N2CCCC(Oc3cccnn3)C2)c1OC,train,5,0,1,221644 +pos,POS-C019289,COc1cccc(C(=O)N2CCCC(c3cncn3C)C2)c1,train,5,0,1,183151 +pos,POS-C019293,COc1cccc(C(=O)N2CCN(c3ccc(C(F)(F)F)nn3)CC2)c1OC,train,7,0,1,212992 +pos,POS-C019295,COc1cccc(C(=O)N2c3ccccc3NC(=O)CC2C)c1,train,13,0,1,210179 +pos,POS-C019296,COc1cccc(C(=O)NC(CC(C)C)C(=O)O)c1,train,5,0,1,74699 +pos,POS-C019298,COc1cccc(C(=O)NC(c2ccccc2)C2CCCC2)c1,train,8,0,1,290958 +pos,POS-C019299,COc1cccc(C(=O)NC2CCCC(OC(=O)Nc3ccccc3)C2)c1OC,train,8,0,1,545901 +pos,POS-C019300,COc1cccc(C(=O)NC2CCc3nc[nH]c3C2)c1,train,8,0,1,96187 +pos,POS-C019301,COc1cccc(C(=O)NCC(=O)N2CCC(c3c[nH]c4ncccc34)CC2)c1,train,8,0,1,338171 +pos,POS-C019302,COc1cccc(C(=O)NCC(=O)N2CCCCC2c2nnc(C3CCC3)o2)c1,train,8,0,1,322126 +pos,POS-C019304,COc1cccc(C(=O)NCC(=O)NC2CCc3cn[nH]c3C2)c1,train,8,0,1,469275 +pos,POS-C019305,COc1cccc(C(=O)NCC(=O)NCC2CCN(c3ccncc3)CC2)c1,train,8,0,1,321994 +pos,POS-C019306,COc1cccc(C(=O)NCC(OC)c2cc3ccccc3o2)c1,train,5,0,1,250958 +pos,POS-C019309,COc1cccc(C(=O)NCC2CCCN2c2nccs2)c1,train,8,0,1,138105 +pos,POS-C019311,COc1cccc(C(=O)NCCC(CCO)c2cccs2)c1OC,train,8,0,1,475981 +pos,POS-C019313,COc1cccc(C(=O)NCCCNC(=O)c2ccncc2)c1,train,5,0,1,175724 +pos,POS-C019314,COc1cccc(C(=O)NCCNC(=O)c2cnccn2)c1,train,5,0,1,457565 +pos,POS-C019315,COc1cccc(C(=O)NCCS(=O)(=O)NCc2ccc(F)cc2)c1,train,5,0,1,174816 +pos,POS-C019317,COc1cccc(C(=O)NCCc2csc3nc(-c4ccc(Cl)cc4)nn23)c1OC,train,8,0,1,306387 +pos,POS-C019319,COc1cccc(C(=O)NCc2cc(-c3ccoc3)cs2)c1OC,train,8,0,1,208349 +pos,POS-C019321,COc1cccc(C(=O)NCc2nc(C)cc(N3CCCC3)n2)c1,train,8,0,1,225586 +pos,POS-C019322,COc1cccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)c1C,train,5,0,1,343045 +pos,POS-C019323,COc1cccc(C(=O)N[C@@H]2CC(Cn3ccnc3)C[C@H]2O)n1,train,8,0,1,143647 +pos,POS-C019326,COc1cccc(C(=O)Nc2c3c(nn2-c2cc(C)cc(C)c2)CSC3)c1OC,train,8,0,1,336221 +pos,POS-C019327,COc1cccc(C(=O)Nc2c3c(nn2C(C)(C)C)CS(=O)(=O)C3)c1OC,train,5,0,1,228769 +pos,POS-C019328,COc1cccc(C(=O)Nc2ccc(-c3nnc(C)o3)cc2)c1OC,train,8,0,1,207663 +pos,POS-C019332,COc1cccc(C(=O)Nc2ccc3c(c2)Cc2ccccc2-3)c1OC,train,5,0,1,330885 +pos,POS-C019334,COc1cccc(C(=O)Nc2ccc3ncsc3c2)c1OC,train,8,0,1,121195 +pos,POS-C019335,COc1cccc(C(=O)Nc2cccc(-c3ccccc3)c2)c1,train,8,0,1,276934 +pos,POS-C019336,COc1cccc(C(=O)Nc2cccc(OC(=O)C3CC(=O)N(c4cc(C)cc(C)c4)C3)c2)c1,train,8,0,1,496705 +pos,POS-C019337,COc1cccc(C(=O)Nc2ccccc2NC(=O)c2cccc(OC)c2)c1,train,8,0,1,331688 +pos,POS-C019338,COc1cccc(C(=O)Nc2nnc(C3CC3)s2)c1OC,train,8,0,1,64178 +pos,POS-C019339,COc1cccc(C(=O)Nc2oc3ccccc3c(=O)c2-c2ccccc2)c1,train,5,0,1,546708 +pos,POS-C019340,COc1cccc(C(=O)OCc2cc(-c3ccc4c(c3)OCCO4)on2)c1OC,train,5,0,1,307713 +pos,POS-C019341,COc1cccc(C(=O)Oc2cccc(N3C(=O)C4C5CCC(C5)C4C3=O)c2)c1,train,5,0,1,350389 +pos,POS-C019343,COc1cccc(C(=O)c2c(N)sc3c2CCC(C)C3)c1OC,train,6,0,1,222798 +pos,POS-C019344,COc1cccc(C(C)C(=O)N2CCc3[nH]ncc3C2)c1,train,5,0,1,137806 +pos,POS-C019345,COc1cccc(C(C)N2CCN(C(=O)c3cnnn3C)CC2)c1,train,8,0,1,191198 +pos,POS-C019346,COc1cccc(C(C2C(=O)N(c3ccccc3)N=C2C)C2C(=O)N(c3ccccc3)N=C2C)c1OC,train,8,0,1,402267 +pos,POS-C019348,COc1cccc(C(CNC(=O)N2CCC(C)(C(=O)O)CC2)OC)c1,train,5,0,1,235009 +pos,POS-C019349,COc1cccc(C(CNC(=O)Nc2cccs2)OC)c1,train,5,0,1,99337 +pos,POS-C019350,COc1cccc(C(CNC(=O)c2cc3ccccc3[nH]2)OC)c1,train,5,0,1,252780 +pos,POS-C019351,COc1cccc(C(CNC(=O)c2cccc3ccccc23)OC)c1,train,8,0,1,311934 +pos,POS-C019354,COc1cccc(C(O)C(=O)N2CCc3cn[nH]c3C2)c1,train,5,0,1,96588 +pos,POS-C019356,COc1cccc(C(O)CN(Cc2ccccc2)C(=O)Cn2cnc3c(cnn3C)c2=O)c1,train,5,0,1,366737 +pos,POS-C019357,COc1cccc(C(O)CNC(=O)NC(C)c2cccc(OC)c2)c1,train,5,0,1,264336 +pos,POS-C019358,COc1cccc(C2(NC(=O)C3CCCc4c(O)cccc43)CC2)c1,train,5,0,1,316518 +pos,POS-C019359,COc1cccc(C2(NC(=O)CCn3c(=O)[nH]c(=O)c4ccccc43)CC2)c1,train,5,0,1,311286 +pos,POS-C019360,COc1cccc(C2(c3noc(C(F)(F)c4ccccc4OCC(=O)N(C)C)n3)CC2)c1,train,8,0,1,351983 +pos,POS-C019362,COc1cccc(C2=NN(C(N)=S)C(c3ccccc3)C2)c1,train,8,0,1,168517 +pos,POS-C019363,COc1cccc(C2C(C(=O)O)CC(=O)N2C)c1,train,8,0,1,44615 +pos,POS-C019365,COc1cccc(C2C3=C(COC3=O)Nc3c2c(=O)n(C)c(=O)n3C)c1OC,train,5,0,1,249796 +pos,POS-C019366,COc1cccc(C2CC(c3cccs3)=NN2C(=O)CSc2ncccn2)c1OC,train,8,0,1,309137 +pos,POS-C019368,COc1cccc(C2CCCN2C(=O)NCc2cnn(C)c2)c1,train,5,0,1,187783 +pos,POS-C019369,COc1cccc(C2CCCN2Cc2cc(C(=O)O)co2)c1,train,8,0,1,468844 +pos,POS-C019370,COc1cccc(C2CCCN2S(=O)(=O)c2cnn(CC(=O)O)c2)c1,train,5,0,1,139557 +pos,POS-C019371,COc1cccc(C2CCCN2c2nc(C)nc3c2cnn3C)c1,train,8,0,1,221910 +pos,POS-C019372,COc1cccc(C2CCN(C(=O)NC3CCC(O)CC3)CC2)c1,train,8,0,1,271223 +pos,POS-C019373,COc1cccc(C2CCN(C(=O)NCc3nc(N(C)C)no3)CC2)c1,train,8,0,1,234018 +pos,POS-C019374,COc1cccc(C2CCN(c3ncnc4ccccc34)C2)c1OC,train,8,0,1,284845 +pos,POS-C019376,COc1cccc(C2N=C(Nc3ccc(C)cc3C)Nc3nc(C)cc(=O)n32)c1,train,7,0,1,336556 +pos,POS-C019377,COc1cccc(C=NNC(=O)COc2ccc(Cl)cc2)c1OCc1ccccc1,train,8,0,1,546885 +pos,POS-C019378,COc1cccc(C=NNC(=O)c2c(C)nc3sccn23)c1,train,8,0,1,88335 +pos,POS-C019380,COc1cccc(CC(=O)N(C)C2CN(c3ccc(C)nn3)C2)c1,train,8,0,1,225562 +pos,POS-C019381,COc1cccc(CC(=O)N2CCC(N3CCC(Oc4ccccc4F)CC3)CC2)c1,train,8,0,1,380577 +pos,POS-C019382,COc1cccc(CC(=O)N2CCC(Oc3cc(C)oc(=O)c3)C2)c1,train,5,0,1,257793 +pos,POS-C019384,COc1cccc(CC(=O)N2Cc3ccc(S(=O)(=O)Nc4cnn(C5CCC5)n4)cc3C2)c1,train,8,0,1,492470 +pos,POS-C019385,COc1cccc(CC(=O)NC2CCC(C(=O)O)CC2)c1,train,5,0,1,147337 +pos,POS-C019386,COc1cccc(CC(=O)NCC(C)(O)CCc2ccccc2)c1,train,5,0,1,295974 +pos,POS-C019387,COc1cccc(CC(=O)NCC(c2ccco2)c2cccs2)c1,train,5,0,1,250711 +pos,POS-C019389,COc1cccc(CC(=O)N[C@@H]2c3ccccc3C[C@@H]2O)c1,train,5,0,1,215439 +pos,POS-C019390,COc1cccc(CC(=O)Nc2cc(C)c(C)nn2)c1,train,8,0,1,96239 +pos,POS-C019391,COc1cccc(CC(=O)Nc2ccc(-c3ccn[nH]3)cc2)c1,train,8,0,1,207051 +pos,POS-C019392,COc1cccc(CC(=O)Nc2cnn(C)c(=O)c2N2CCOCC2)c1,train,5,0,1,226062 +pos,POS-C019393,COc1cccc(CC(=O)Nc2cnn(C3CCCC3)c2C)c1,train,8,0,1,227406 +pos,POS-C019397,COc1cccc(CC2CCCN2C(=O)c2cncc(C(=O)O)c2)c1,train,8,0,1,252952 +pos,POS-C019399,COc1cccc(CC2NC(=O)N(C3CCOC3C)C2=O)c1,train,5,0,1,142817 +pos,POS-C019401,COc1cccc(CCC(=O)N(C)Cc2cccnc2OC)c1,train,8,0,1,224508 +pos,POS-C019402,COc1cccc(CCC(=O)N2CCC(c3n[nH]c(C)n3)CC2)c1,train,5,0,1,476613 +pos,POS-C019403,COc1cccc(CCC(=O)N2CCC(n3cc(C(=O)O)cn3)CC2)c1OC,train,5,0,1,295200 +pos,POS-C019405,COc1cccc(CCC(=O)NC2CCC(=O)NC2=O)c1,train,5,0,1,99531 +pos,POS-C019406,COc1cccc(CCC(=O)NC2Cc3ccccc3NC2=O)c1OC,train,5,0,1,483410 +pos,POS-C019409,COc1cccc(CCCNC(=O)N2CCN(C(=O)C(C)(C)C)CC2)c1,train,8,0,1,301646 +pos,POS-C019413,COc1cccc(CCNC(=O)N2CCN(C3CC4CCC(C3)N4C)CC2)c1,train,8,0,1,346724 +pos,POS-C019415,COc1cccc(CCNC(=O)Nc2c[nH]c3ccccc23)c1,train,5,0,1,473840 +pos,POS-C019417,COc1cccc(CCNC(=O)c2nccc(C(F)(F)F)n2)c1,train,8,0,1,87504 +pos,POS-C019419,COc1cccc(CCNc2cc(-n3ccnc3C)ncn2)c1,train,6,0,1,177097 +pos,POS-C019420,COc1cccc(CCNc2ncc(Br)cn2)c1,train,8,0,1,40891 +pos,POS-C019422,COc1cccc(CCc2ccccc2OCC(CN(C)C)OC(=O)CCC(=O)O)c1,train,16,0,1,371211 +pos,POS-C019424,COc1cccc(CN(C)C(=O)c2[nH]ncc2C)c1,train,5,0,1,68655 +pos,POS-C019425,COc1cccc(CN(C)C(=O)c2cc(C3CC3)nc3onc(C)c23)c1,train,8,0,1,482724 +pos,POS-C019427,COc1cccc(CN2C(=O)C3CCCC3=Nc3cc(C)c(C)cc32)c1,train,8,0,1,337466 +pos,POS-C019428,COc1cccc(CN2CC(Oc3ccnc(C)c3)C2)c1OC,train,5,0,1,224551 +pos,POS-C019429,COc1cccc(CN2CCC(c3nnc(-c4ccsc4)o3)CC2)c1,train,16,0,2,256191 +pos,POS-C019430,COc1cccc(CN2CCC3CN(c4ccccn4)CC32)c1Cl,train,8,0,1,534655 +pos,POS-C019431,COc1cccc(CN2CCCC(NS(=O)(=O)C3CC3)C2)c1,train,8,0,1,464437 +pos,POS-C019432,COc1cccc(CN2CCN(Cc3ccccc3)C(=O)C2)c1,train,8,0,1,259031 +pos,POS-C019433,COc1cccc(CN2CCN(Cc3cccnc3)CC2)c1OC,train,8,0,1,266911 +pos,POS-C019434,COc1cccc(CN2CCNC(=O)C2CC(=O)O)c1OC,train,8,0,1,106185 +pos,POS-C019436,COc1cccc(CNC(=O)C2(C)CCCN(C(=O)Nc3ccc4c(c3)OCCO4)C2)c1,train,8,0,1,369437 +pos,POS-C019438,COc1cccc(CNC(=O)C2CCC(=O)NC2)c1,train,5,0,1,71595 +pos,POS-C019440,COc1cccc(CNC(=O)C2CCN(S(=O)(=O)c3cn(C)cn3)CC2)c1,train,5,0,1,232003 +pos,POS-C019441,COc1cccc(CNC(=O)CCNc2cnc3cnccn23)c1,train,8,0,1,177528 +pos,POS-C019442,COc1cccc(CNC(=O)CN2CCC3(CC2)N=C(c2ccc(C)c(C)c2)C(=O)N3)c1,train,8,0,1,379987 +pos,POS-C019443,COc1cccc(CNC(=O)COc2cccc3c2OC(C)(C)C3)c1,train,8,0,1,291424 +pos,POS-C019444,COc1cccc(CNC(=O)CSc2ncc(-c3ccc(F)cc3)o2)c1,train,8,0,1,243489 +pos,POS-C019445,COc1cccc(CNC(=O)CSc2nccn(-c3ccc(C)c(F)c3)c2=O)c1,train,5,0,1,541664 +pos,POS-C019446,COc1cccc(CNC(=O)Cc2cccc(O)c2)c1,train,5,0,1,132525 +pos,POS-C019447,COc1cccc(CNC(=O)Cn2c3ccccc3c3ncn(Cc4ccccc4)c(=O)c32)c1OC,train,5,0,1,398112 +pos,POS-C019448,COc1cccc(CNC(=O)Cn2nc(-c3cc(OC)c(OC)c(OC)c3)ccc2=O)c1,train,8,0,1,355035 +pos,POS-C019450,COc1cccc(CNC(=O)N2CCC(C(=O)NCc3ccc(F)cc3)CC2)c1,train,8,0,1,340652 +pos,POS-C019451,COc1cccc(CNC(=O)N2CCN(C(=O)N(C)Cc3ccccc3)CC2)c1,train,8,0,1,343389 +pos,POS-C019456,COc1cccc(CNC(=O)c2nc3scc(COCc4ccc(C(=O)O)cc4)c3c(=O)[nH]2)c1,train,5,0,1,363143 +pos,POS-C019460,COc1cccc(CNCCN2CCOCC2)c1OCC(N)=O,train,8,0,1,153601 +pos,POS-C019461,COc1cccc(CNCc2ccc(C(=O)O)cc2)c1OCc1ccccc1F,train,8,0,1,350900 +pos,POS-C019462,COc1cccc(CNCc2cccnc2)c1OCC(N)=O,train,8,0,1,138580 +pos,POS-C019464,COc1cccc(CNc2ccc(S(=O)(=O)Nc3nc4ccccc4s3)cc2)c1O,train,5,0,1,486027 +pos,POS-C019465,COc1cccc(CNc2ccc3c(c2)C(=O)NCC3)c1F,train,5,0,1,166807 +pos,POS-C019466,COc1cccc(CNc2ccc3c4c(cccc24)CC3)c1OC,train,8,0,1,542042 +pos,POS-C019470,COc1cccc(CSc2nc3nccnc3c(=O)n2CCc2c[nH]c3ccccc23)c1,train,5,0,1,363206 +pos,POS-C019474,COc1cccc(Cn2cnc3c2CCNC32CCOCC2)c1Cl,train,5,0,1,223350 +pos,POS-C019475,COc1cccc(Cn2nc(C)c3cnn(C(C)(C)C)c3c2=O)c1,train,8,0,1,225594 +pos,POS-C019476,COc1cccc(Cn2nc3ccc(S(=O)(=O)N4CCC(C)CC4)cn3c2=O)c1,train,8,0,1,539984 +pos,POS-C019479,COc1cccc(N2C(=O)CC(N3CCN(C)CC3)C2=O)c1,train,8,0,1,145658 +pos,POS-C019480,COc1cccc(N2C(=O)CN(C3CCCCCC3)C3CS(=O)(=O)CC32)c1,train,5,0,1,298987 +pos,POS-C019482,COc1cccc(N2CC(C(=O)N3CCC(c4ccc5cccnc5n4)CC3)CC2=O)c1,train,8,0,1,377406 +pos,POS-C019485,COc1cccc(N2CC(C)Cn3c2nc2c3c(=O)n(Cc3c(F)cccc3Cl)c(=O)n2C)c1,train,5,0,1,364275 +pos,POS-C019486,COc1cccc(N2CC(NC(=O)NCc3ccco3)CC2=O)c1,train,5,0,1,176429 +pos,POS-C019488,COc1cccc(N2CC3CC2CN3C(=O)OC(C)(C)C)c1,train,13,0,1,192511 +pos,POS-C019490,COc1cccc(N2CCN(C(=O)CCC3CCNCC3)CC2)c1,train,5,0,1,271824 +pos,POS-C019491,COc1cccc(N2CCN(C(=O)CCn3ccn4nc(-c5ccc(C)c(C)c5)cc4c3=O)CC2)c1,train,4,0,1,399107 +pos,POS-C019492,COc1cccc(N2CCN(C(=O)c3[nH]ncc3C)CC2)c1,train,8,0,1,519204 +pos,POS-C019493,COc1cccc(N2CCN(C(=O)c3c[nH]c(=O)cc3OC)CC2)c1,train,8,0,1,221566 +pos,POS-C019494,COc1cccc(N2CCN(C(=O)c3cccc(=O)[nH]3)CC2)c1,train,5,0,1,175489 +pos,POS-C019496,COc1cccc(N2CCN(C(=S)NC3CCCC3)CC2)c1,train,13,0,1,194811 +pos,POS-C019501,COc1cccc(N2CCN(S(=O)(=O)c3cc(-c4cc(C(F)(F)F)[nH]n4)sc3C)CC2)c1,train,8,0,1,284297 +pos,POS-C019503,COc1cccc(N2CCN(c3cc(C4CCC4)ncn3)CC2)c1,train,8,0,1,264847 +pos,POS-C019505,COc1cccc(N2CCN(c3nc(C(C)C)ns3)CC2)c1,train,8,0,1,149691 +pos,POS-C019506,COc1cccc(N2CCN(c3nc4ccccc4n3C)CC2)c1,train,8,0,1,259724 +pos,POS-C019507,COc1cccc(N2CCN(c3nc4cnccc4s3)CC2)c1,train,6,0,1,172933 +pos,POS-C019510,COc1cccc(N2CCNCC2)c1,train,8,0,1,17334 +pos,POS-C019511,COc1cccc(N2CCc3c(C)nc4c(F)cccc4c32)c1,train,5,0,1,243408 +pos,POS-C019513,COc1cccc(NC(=O)/C=C/c2ccc(Cl)cc2)c1,train,5,0,1,120295 +pos,POS-C019519,COc1cccc(NC(=O)CNC(=O)c2cc3c(s2)CCCC3)c1,train,5,0,1,217572 +pos,POS-C019520,COc1cccc(NC(=O)CSc2nc(=O)cc(N)[nH]2)c1,train,5,0,1,451543 +pos,POS-C019521,COc1cccc(NC(=O)N(Cc2nnc3n2CCCCC3)c2ccc(OC)c(OC)c2)c1,train,8,0,1,369711 +pos,POS-C019522,COc1cccc(NC(=O)N2C3CCC2CC2(C3)CN(C)C(=O)CO2)c1OC,train,8,0,1,298042 +pos,POS-C019523,COc1cccc(NC(=O)N2CC3CCCC3(COc3ncc(F)cn3)C2)c1,train,8,0,1,289148 +pos,POS-C019525,COc1cccc(NC(=O)N2CCC(S(=O)(=O)c3ccc(F)cc3)CC2)c1OC,train,5,0,1,289067 +pos,POS-C019526,COc1cccc(NC(=O)N2CCC(c3cccs3)C2)c1,train,8,0,1,134738 +pos,POS-C019527,COc1cccc(NC(=O)N2CCC3CN(c4ccc(C(F)(F)F)cn4)CC32)c1OC,train,8,0,1,315285 +pos,POS-C019528,COc1cccc(NC(=O)N2CCCC(N(C)c3ncnc(C(C)C)c3F)C2)c1,train,8,0,1,543713 +pos,POS-C019529,COc1cccc(NC(=O)N2CCCC2Cn2cncn2)c1,train,5,0,1,103807 +pos,POS-C019532,COc1cccc(NC(=O)NC2CC3CCC(C2)N3C2CCOCC2)c1OC,train,7,0,1,326448 +pos,POS-C019533,COc1cccc(NC(=O)NC2CCCc3nn(C)cc32)c1,train,5,0,1,519244 +pos,POS-C019534,COc1cccc(NC(=O)NCC#CCN(C)Cc2ccccc2)c1OC,train,8,0,1,542865 +pos,POS-C019535,COc1cccc(NC(=O)NCC(C)(O)c2ccco2)c1OC,train,5,0,1,143110 +pos,POS-C019536,COc1cccc(NC(=O)NCC(c2ccco2)c2ccco2)c1,train,8,0,1,210980 +pos,POS-C019537,COc1cccc(NC(=O)NCC2(c3cccs3)CC2)c1,train,8,0,1,134730 +pos,POS-C019538,COc1cccc(NC(=O)NCC2CC(=O)N(c3ccc(F)cc3)C2)c1OC,train,5,0,1,286543 +pos,POS-C019540,COc1cccc(NC(=O)NCCn2nc(-c3ccsc3)cc2C2CC2)c1OC,train,8,0,1,318512 +pos,POS-C019541,COc1cccc(NC(=O)Nc2cc(-c3cn4ccccc4n3)ccc2C)c1,train,8,0,1,331853 +pos,POS-C019542,COc1cccc(NC(=O)Nc2ccc3c(c2)N(C)C(=O)C(C)(C)CO3)c1OC,train,8,0,1,320242 +pos,POS-C019543,COc1cccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)C2COc3ccccc3O2)c1,train,5,0,1,375742 +pos,POS-C019544,COc1cccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2cc3ccccc3o2)c1,train,5,0,1,550205 +pos,POS-C019545,COc1cccc(NC(=O)c2cn(CC(C)C)nc2OCC(C)C)c1,train,8,0,1,536474 +pos,POS-C019547,COc1cccc(NC(=O)c2nn(C)cc2I)c1,train,8,0,1,505408 +pos,POS-C019550,COc1cccc(NCC(F)Cn2c3ccc(Br)cc3c3cc(Br)ccc32)c1,train,15,0,1,329778 +pos,POS-C019554,COc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(S(=O)(=O)c4cccc(C(=O)N(C)C)c4)cc23)c1,train,5,0,1,391748 +pos,POS-C019556,COc1cccc(Nc2cc(C)c(C#N)c3nc4ccccc4n23)c1,train,6,0,1,275649 +pos,POS-C019557,COc1cccc(Nc2nc(N3CCN(c4ccccc4OC)CC3)nc3c2cnn3C)c1,train,8,0,1,368409 +pos,POS-C019558,COc1cccc(Nc2nc(NCC3CCCO3)c3ccccc3n2)c1,train,6,0,1,287639 +pos,POS-C019559,COc1cccc(Nc2nc(Nc3cccc(C(F)(F)F)c3)nc(N3CCOCC3)n2)c1,train,6,0,1,541782 +pos,POS-C019561,COc1cccc(Nc2ncc3c(n2)CCN(Cc2cc(Br)cs2)C3)c1,train,5,0,1,533282 +pos,POS-C019563,COc1cccc(O)c1-c1cc(=O)c2c(O)c(OC)c(OC)c(OC)c2o1,train,8,0,1,247957 +pos,POS-C019564,COc1cccc(OC)c1-c1cc(C(=O)NC2(C(=O)O)C3CC4CC(C3)CC2C4)nn1-c1ccnc2cc(Cl)ccc12,train,5,0,1,498556 +pos,POS-C019566,COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1,train,5,0,1,362690 +pos,POS-C019567,COc1cccc(OC)c1C(=O)CCc1ccc(O)cc1,train,8,0,1,173581 +pos,POS-C019568,COc1cccc(OC)c1C(=O)N1CCC(c2cccc(F)c2)C1,train,8,0,1,479459 +pos,POS-C019569,COc1cccc(OC)c1C(=O)NC(=S)NCc1ccco1,train,5,0,1,93805 +pos,POS-C019570,COc1cccc(OC)c1C(=O)NC(=S)Nc1ccc(-c2nc3ccccc3o2)c(O)c1,train,5,0,1,348692 +pos,POS-C019573,COc1cccc(OC)c1C(=O)NC(=S)Nc1cccnc1,train,8,0,1,90780 +pos,POS-C019574,COc1cccc(OC)c1C(=O)NCCC(c1ccccc1)c1ccccc1,train,6,0,1,366840 +pos,POS-C019577,COc1cccc(OC)c1C(=O)NCc1ccc2c(c1)OCO2,train,8,0,1,523445 +pos,POS-C019579,COc1cccc(OC)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O,train,13,0,1,180617 +pos,POS-C019581,COc1cccc(OC)c1C(=O)Nc1ccccc1-n1cccc1,train,5,0,1,246441 +pos,POS-C019582,COc1cccc(OC)c1C(=O)Nc1cnn(-c2ccccc2)c1C,train,8,0,1,533461 +pos,POS-C019584,COc1cccc(OC)c1C(=O)O,train,5,0,1,439805 +pos,POS-C019585,COc1cccc(OC)c1C(=O)Oc1cccc2ccc(C)nc12,train,16,0,1,244342 +pos,POS-C019586,COc1cccc(OC)c1CCC(=O)c1ccc(O)cc1,train,8,0,1,173589 +pos,POS-C019587,COc1cccc(OC)c1OCCOCCN1CC(C)CC(C)C1,train,8,0,1,481147 +pos,POS-C019588,COc1cccc(OCC(=O)N2CCN(C)c3ccccc3C2)c1,train,8,0,1,259049 +pos,POS-C019589,COc1cccc(OCC(=O)NCC(O)C2CCCCC2)c1,train,13,0,2,195234 +pos,POS-C019590,COc1cccc(OCC(=O)NCC(c2cccs2)N2CCOCC2)c1,train,8,0,1,535658 +pos,POS-C019591,COc1cccc(OCC(=O)Nc2ccc3c(c2)N(CCC(C)C)C(=O)C(C)(C)CO3)c1,train,8,0,1,495449 +pos,POS-C019594,COc1cccc(OCC(O)CNC(C)c2ccccc2)c1,train,8,0,1,531283 +pos,POS-C019595,COc1cccc(OCC2CCCN(C(=O)c3ccccc3)C2)n1,train,8,0,1,259158 +pos,POS-C019597,COc1cccc(OCCOc2ccc3c(C)cc(=O)oc3c2)c1,train,5,0,1,247786 +pos,POS-C019598,COc1cccc(OCc2nc(CC(=O)NC3CCCCC3)no2)c1,train,5,0,1,531054 +pos,POS-C019599,COc1cccc(OCc2nn3c(-c4ccco4)nnc3s2)c1,train,8,0,1,84388 +pos,POS-C019600,COc1cccc(Oc2c(C)nc(N)nc2-c2ccc(OC)cc2O)c1,train,8,0,1,533802 +pos,POS-C019601,COc1cccc(Oc2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)ncnc2OCCO)c1,train,8,0,1,357014 +pos,POS-C019602,COc1cccc(Oc2ccc(C(=O)NC3(CCO)CCOCC3)nc2)c1,train,8,0,1,292698 +pos,POS-C019603,COc1cccc(Oc2ccc(C(F)(F)F)cc2NC(=O)c2ccc(O)c(OC)c2)c1,train,5,0,1,329087 +pos,POS-C019604,COc1cccc(Oc2nccnc2N2CCC(C(=O)NCCC3=CCCCC3)CC2)c1,train,7,0,1,381169 +pos,POS-C019605,COc1cccc(Oc2ncnc3sc4c(c23)CCCCC4)c1,train,6,0,1,210015 +pos,POS-C019606,COc1cccc(S(=O)(=O)N2CCC(CCC(=O)O)CC2)c1,train,5,0,1,109740 +pos,POS-C019607,COc1cccc(S(=O)(=O)N2CCC(c3cccs3)C2)c1,train,5,0,1,97857 +pos,POS-C019608,COc1cccc(S(=O)(=O)N2CCCC(n3cnc4ccccc4c3=O)C2)c1,train,5,0,1,482894 +pos,POS-C019609,COc1cccc(S(=O)(=O)N2C[C@H](c3cn(C)cn3)[C@@H](N)C2)c1,train,8,0,1,106705 +pos,POS-C019610,COc1cccc(S(=O)(=O)NCC(=O)N2CCCCC2C)c1,train,5,0,1,110759 +pos,POS-C019611,COc1cccc(S(=O)(=O)NCC(=O)N2CCCCCC2)c1,train,8,0,1,110725 +pos,POS-C019612,COc1cccc(SCC(=O)Nc2nccs2)c1OC,train,8,0,1,42244 +pos,POS-C019614,COc1cccc([C@@H](C)NCCCc2ccccc2Cl)c1,train,8,0,1,223502 +pos,POS-C019615,COc1cccc([C@@H](Oc2ccc3c(cnn3-c3ccc(F)cc3)c2)[C@H](C)NC(=O)C(F)(F)F)c1,train,5,0,1,373938 +pos,POS-C019617,COc1cccc2[nH]cc(CC(=O)N3CCOCC3(C)C)c12,train,8,0,1,186736 +pos,POS-C019618,COc1cccc2[nH]cc(CC(=O)O)c12,train,5,0,1,12070 +pos,POS-C019620,COc1cccc2c(=O)cc(C)n(CC(=O)Nc3ccccc3)c12,train,5,0,1,246397 +pos,POS-C019621,COc1cccc2c(C(=O)N3CC(F)(CO)C3)cnn12,train,5,0,1,41737 +pos,POS-C019622,COc1cccc2c(C(=O)N3CCCCC3)n[nH]c12,train,8,0,1,68668 +pos,POS-C019623,COc1cccc2c(C(=O)O)cnn12,train,8,0,1,445758 +pos,POS-C019624,COc1cccc2c(C)nc(Nc3nc(=O)cc(CSc4nnc(C)s4)[nH]3)nc12,train,7,0,1,472486 +pos,POS-C019625,COc1cccc2c(N3CCC[C@H](O)C3)nccc12,train,8,0,1,99042 +pos,POS-C019626,COc1cccc2c(NCc3ccccc3)nc(-n3c(N)nc4ccccc43)nc12,train,6,0,1,349439 +pos,POS-C019627,COc1cccc2c(N[C@@H]3CC(Cn4ccnc4)C[C@H]3O)ncnc12,train,8,0,1,474880 +pos,POS-C019628,COc1cccc2c(Nc3ccc(S(N)(=O)=O)cc3)cc(C(=O)N3CCSCC3)nc12,train,6,0,1,314039 +pos,POS-C019629,COc1cccc2c(SCC(=O)N3CC(C)OC(C)C3)nccc12,train,8,0,1,224645 +pos,POS-C019630,COc1cccc2c(SCC(=O)Nc3ccc4c(c3)OCCO4)nccc12,train,8,0,1,537703 +pos,POS-C019631,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@@H](O)[C@H](C)O1,train,13,0,1,392953 +pos,POS-C019632,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1,train,13,0,1,392948 +pos,POS-C019633,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O[C@@H]2CCCCO2)[C@H](C)O1,train,10,0,1,554401 +pos,POS-C019634,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H]2[C@H](O[C@@H]3[C@@H](OC)OCCN32)[C@H](C)O1,train,5,0,1,498574 +pos,POS-C019635,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O,train,5,0,1,306136 +pos,POS-C019636,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1,train,13,0,1,392912 +pos,POS-C019637,COc1cccc2c1C(=O)c1ccc3c(c1C2=O)C(=O)CC(C)(O)C3,train,8,0,1,275944 +pos,POS-C019638,COc1cccc2c1C(C(=O)N1CCN(C(=O)Cc3ccccc3C)CC1)CC2,train,8,0,1,368606 +pos,POS-C019639,COc1cccc2c1C(C(=O)NCc1cnn(CC3CCC3)c1)CC2,train,8,0,1,294778 +pos,POS-C019640,COc1cccc2c1CCC(=O)N2CCCN1CCN(c2cccc(Cl)c2)CC1,train,4,0,1,547727 +pos,POS-C019641,COc1cccc2c1CCC(NCCc1cccs1)C2,train,16,0,1,185784 +pos,POS-C019642,COc1cccc2c1CCC2(N)C(=O)NCc1ccn(C(C)C)n1,train,10,0,1,476363 +pos,POS-C019643,COc1cccc2c1CCC2(N)C(=O)Nc1ccn(C)n1,train,5,0,1,100080 +pos,POS-C019644,COc1cccc2c1CCC2NC(=O)N1CCC[C@H]1CN1CCOCC1,train,8,0,1,300193 +pos,POS-C019645,COc1cccc2c1CCCC(NC(=O)NCCc1cnn(C)c1)C2,train,8,0,1,268987 +pos,POS-C019646,COc1cccc2c1CCN(C(=O)C1CC13CCS(=O)(=O)CC3)C2,train,5,0,1,475953 +pos,POS-C019647,COc1cccc2c1CCN(C(=O)Nc1c(C)ccn(C)c1=O)C2,train,5,0,1,221030 +pos,POS-C019648,COc1cccc2c1CCN(CC(=O)NCC(C)(C)N1CCOCC1)C2,train,8,0,1,301614 +pos,POS-C019649,COc1cccc2c1CCN[C@@H]2C(=O)O,train,8,0,1,14906 +pos,POS-C019652,COc1cccc2c1N(C(=O)COCc1cc(C)on1)CCC2,train,8,0,1,524647 +pos,POS-C019653,COc1cccc2c1N(C(=O)c1csc(NC(C)=O)n1)CCC2,train,5,0,1,131029 +pos,POS-C019654,COc1cccc2c1N(S(=O)(=O)c1ccc(Cl)cc1)C(C)(C)C=C2C,train,5,0,1,251445 +pos,POS-C019655,COc1cccc2c1OC(C)C(=O)N(c1ccccc1F)C2,train,8,0,1,164453 +pos,POS-C019656,COc1cccc2c1OC1(C)CC2NC(=O)N1c1cccc(C(=O)N2CCN(c3ccccn3)CC2)c1,train,8,0,1,497385 +pos,POS-C019657,COc1cccc2c1OCC(NC(=O)c1cc(=O)[nH]c3ccc(F)cc13)C2,train,8,0,1,276505 +pos,POS-C019658,COc1cccc2c1OCC(NC(=O)c1cc(C)c(C(=O)O)o1)C2,train,5,0,1,169749 +pos,POS-C019660,COc1cccc2c1cc1c3c(cc4c(c32)OCO4)C(=O)N1,train,6,0,1,465503 +pos,POS-C019661,COc1cccc2cc(-c3nc(C4CCC(C(=O)O)CC4)n4ncnc(N)c34)[nH]c12,train,6,0,1,314271 +pos,POS-C019662,COc1cccc2cc(-c3nnc(SCC(=O)Nc4ccccc4C(C)C)n3N)oc12,train,8,0,1,336671 +pos,POS-C019663,COc1cccc2cc(C(=O)CC3(O)C(=O)N(C)c4ccc(Br)cc43)c(=O)oc12,train,5,0,1,303107 +pos,POS-C019664,COc1cccc2cc(C(=O)N3CC(Cn4ccnc4C)C3)oc12,train,8,0,1,213897 +pos,POS-C019666,COc1cccc2cc(C(=O)N3CC(n4nc(-c5ccncc5)ccc4=O)C3)oc12,train,5,0,1,329513 +pos,POS-C019667,COc1cccc2cc(C(=O)N3CCC(c4ccsc4)CC3)oc12,train,5,0,1,250716 +pos,POS-C019669,COc1cccc2cc(C(=O)N3CCN(CC(C)O)CC3)oc12,train,8,0,1,187237 +pos,POS-C019670,COc1cccc2cc(C(=O)N3CCN(CC4CCCCN4C)CC3)oc12,train,8,0,1,325216 +pos,POS-C019671,COc1cccc2cc(C(=O)NC(C)Cc3cccs3)oc12,train,8,0,1,169576 +pos,POS-C019672,COc1cccc2cc(C(=O)NC3CCCCC3)c(=O)oc12,train,5,0,1,468926 +pos,POS-C019673,COc1cccc2cc(C(=O)NC3CN(c4cnccn4)C3)oc12,train,8,0,1,165172 +pos,POS-C019674,COc1cccc2cc(C(=O)NCC(C)(O)CCSC)oc12,train,5,0,1,147490 +pos,POS-C019676,COc1cccc2cc(C(=O)NCC(OC)c3cccc(F)c3)oc12,train,8,0,1,245913 +pos,POS-C019679,COc1cccc2cc(C(=O)NCC3(O)CCOCC3)oc12,train,5,0,1,141018 +pos,POS-C019680,COc1cccc2cc(C(=O)NCC3(c4ccsc4)CC3)oc12,train,8,0,1,208188 +pos,POS-C019681,COc1cccc2cc(C(=O)NCCC(O)c3ccccc3)oc12,train,5,0,1,250997 +pos,POS-C019682,COc1cccc2cc(C(=O)NCCc3ccsc3)oc12,train,8,0,1,125195 +pos,POS-C019683,COc1cccc2cc(C(=O)NCCn3nc(-n4nc(C)cc4C)ccc3=O)oc12,train,8,0,1,311710 +pos,POS-C019684,COc1cccc2cc(C(=O)NCCn3nc(C)c(-c4ccsc4)c3C)oc12,train,8,0,1,486802 +pos,POS-C019687,COc1cccc2cc(C(=O)Nc3ccccc3SC)oc12,train,5,0,1,466260 +pos,POS-C019688,COc1cccc2cc(C(N)=O)c(=NCc3ccccc3)oc12,train,8,0,1,204255 +pos,POS-C019690,COc1cccc2cc3c(c(O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)c12)C(C)OC3=O,train,8,0,1,496343 +pos,POS-C019692,COc1cccc2ccn(CCC(=O)N[C@@H](CC(C)C)C(=O)O)c12,train,8,0,1,231233 +pos,POS-C019693,COc1cccc2ccn(CCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)c12,train,5,0,1,542184 +pos,POS-C019694,COc1cccc2ccn(CCC(=O)N[C@H](CCCNC(N)=O)C(=O)O)c12,train,5,0,1,531489 +pos,POS-C019695,COc1cccc2ncnc(N3CCN(CC4CN(C(C)C)CCO4)CC3)c12,train,8,0,1,326506 +pos,POS-C019696,COc1cccc2oc(-c3ccccc3)cc(=O)c12,train,8,0,1,460901 +pos,POS-C019697,COc1cccc2oc(C(=O)O)cc(=O)c12,train,8,0,1,20315 +pos,POS-C019698,COc1cccc2oc3cc4c(c(O)c3c(=O)c12)C1CCCC(C)(O4)O1,train,8,0,1,537845 +pos,POS-C019699,COc1cccc2sc(N(C)CC(=O)Nc3ccc4c(c3)OCO4)nc12,train,8,0,1,207725 +pos,POS-C019700,COc1cccc2sc(N(Cc3cccnc3)C(C)=O)nc12,train,8,0,1,124169 +pos,POS-C019701,COc1cccc2sc(N(Cc3ccco3)C(=O)C3CC3)nc12,train,8,0,1,466588 +pos,POS-C019702,COc1cccc2sc(N3CC(OC(=O)COc4ccc(F)cc4)C3)nc12,train,8,0,1,243538 +pos,POS-C019703,COc1cccc2sc(N3CC(OC(=O)c4c(F)cccc4F)C3)nc12,train,8,0,1,199985 +pos,POS-C019704,COc1cccc2sc(N3CCN(c4ccccc4)CC3)nc12,train,8,0,1,214258 +pos,POS-C019705,COc1cccc2sc(N3CCN(c4nc(C)nc5c4cnn5C)CC3)nc12,train,5,0,1,534496 +pos,POS-C019706,COc1cccc2sc(OC3CN(S(C)(=O)=O)C3)nc12,train,13,0,2,450106 +pos,POS-C019708,COc1ccccc1-c1c(C)nn2c(NC(C)C)cc(C)nc12,train,16,0,2,475461 +pos,POS-C019709,COc1ccccc1-c1c(C)nn2c(NCCCn3ccnc3)cc(C)nc12,train,8,0,1,487892 +pos,POS-C019710,COc1ccccc1-c1c(C)oc2cc(OCC(=O)OCc3ccccc3)ccc2c1=O,train,6,0,1,495560 +pos,POS-C019711,COc1ccccc1-c1c(NC(=O)c2ccco2)n(C)c2ccccc2c1=O,train,5,0,1,329392 +pos,POS-C019712,COc1ccccc1-c1c[nH]cc1C(=O)O,train,8,0,1,23236 +pos,POS-C019713,COc1ccccc1-c1cc(=O)c2c(OC)c(OC)ccc2o1,train,8,0,1,528179 +pos,POS-C019714,COc1ccccc1-c1cc(=O)c2cc(NC(=O)c3ccccn3)ccc2o1,train,8,0,1,488946 +pos,POS-C019715,COc1ccccc1-c1cc(=O)c2ccccc2o1,train,8,0,1,460934 +pos,POS-C019716,COc1ccccc1-c1cc(C(=O)N2CC(C)C2)[nH]n1,train,8,0,1,96105 +pos,POS-C019717,COc1ccccc1-c1cc(C(=O)N2CC(n3nccn3)C2)[nH]n1,train,5,0,1,516960 +pos,POS-C019718,COc1ccccc1-c1cc(C(=O)N2CCCC(N(C)c3ncc(C)cn3)C2)[nH]n1,train,8,0,1,341359 +pos,POS-C019719,COc1ccccc1-c1cc(C(=O)N2CCN(c3cc(=O)n(C)c(=O)n3C)CC2)[nH]n1,train,5,0,1,318940 +pos,POS-C019720,COc1ccccc1-c1cc(C(=O)N2CCOCCC2C)no1,train,8,0,1,524639 +pos,POS-C019721,COc1ccccc1-c1cc(C(F)(F)F)nc(S(=O)(=O)CCCC(=O)Nc2ccccc2F)n1,train,8,0,1,330245 +pos,POS-C019724,COc1ccccc1-c1cc(Nc2cccc(CS(N)(=O)=O)c2)ncn1,train,8,0,1,211649 +pos,POS-C019725,COc1ccccc1-c1cc2n(n1)Cc1ccc(NC(C)=O)cc1OC2,train,8,0,1,280234 +pos,POS-C019726,COc1ccccc1-c1ccc(=O)n(C2CN(C(=O)C3OCCc4ccccc43)C2)n1,train,8,0,1,364737 +pos,POS-C019728,COc1ccccc1-c1ccc(=O)n(C2CN(C(=O)c3scnc3C)C2)n1,train,8,0,1,478621 +pos,POS-C019729,COc1ccccc1-c1ccc(=O)n(CC(=O)Nc2ccccc2-c2ccc(=O)n(C)n2)n1,train,8,0,1,363284 +pos,POS-C019730,COc1ccccc1-c1ccc(C#N)c(SCc2ccncc2)n1,train,8,0,1,240401 +pos,POS-C019732,COc1ccccc1-c1ccc(C(=O)O)c(=O)[nH]1,train,7,0,1,506849 +pos,POS-C019734,COc1ccccc1-c1ccc(N2CC(N(C)S(=O)(=O)c3c(C)n[nH]c3C)C2)nn1,train,8,0,1,540033 +pos,POS-C019735,COc1ccccc1-c1ccc(N2CCC(NC(=O)Cc3ccsc3)CC2)nn1,train,6,0,1,338085 +pos,POS-C019736,COc1ccccc1-c1ccc(N2CCC(n3ccnn3)CC2)nn1,train,8,0,1,474394 +pos,POS-C019737,COc1ccccc1-c1ccc(N2CCN(S(=O)(=O)c3cccnc3)CC2)nn1,train,5,0,1,285468 +pos,POS-C019739,COc1ccccc1-c1cccc2cc(C(=O)NC3CCNCC3)oc12,train,8,0,1,313117 +pos,POS-C019740,COc1ccccc1-c1ccnc2c(-c3ccccc3)c(C)nn12,train,5,0,1,276623 +pos,POS-C019742,COc1ccccc1-c1coc2cc(O)ccc2c1=O,train,13,0,1,117850 +pos,POS-C019746,COc1ccccc1-c1nc(=Nc2ccccc2)sn1-c1ccccc1OC,train,7,0,1,330470 +pos,POS-C019748,COc1ccccc1-c1nc(C(=O)O)cs1,train,8,0,1,21376 +pos,POS-C019750,COc1ccccc1-c1nc(CC(=O)N[C@@H](CC(C)C)C(=O)O)cs1,train,8,0,1,224892 +pos,POS-C019751,COc1ccccc1-c1nc(CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cs1,train,8,0,1,350085 +pos,POS-C019752,COc1ccccc1-c1nc(CC(=O)N[C@@H](Cc2ccccc2)C(=O)O)cs1,train,8,0,1,541679 +pos,POS-C019753,COc1ccccc1-c1nc(CC(=O)N[C@H](CCCNC(N)=O)C(=O)O)cs1,train,8,0,1,226080 +pos,POS-C019754,COc1ccccc1-c1nc(Cn2nnc(-c3nc(-c4ccccn4)no3)c2C)c(C)o1,train,5,0,1,330803 +pos,POS-C019757,COc1ccccc1-c1ncc(C(=O)O)cn1,train,8,0,1,21989 +pos,POS-C019758,COc1ccccc1-c1nccc(COc2ccccc2C[C@@H](Oc2ncnc3sc(-c4ccc(F)cc4)c(-c4ccc(OCCN5CCN(C)CC5)c(Cl)c4C)c23)C(=O)O)n1,train,5,0,1,423111 +pos,POS-C019759,COc1ccccc1-c1nn(C)cc1C(=O)NC1CCC(C(=O)O)CC1,train,8,0,1,262436 +pos,POS-C019761,COc1ccccc1-c1nnc(-c2ccc(OC)c(S(=O)(=O)N3CCCCCC3)c2)o1,train,8,0,1,339804 +pos,POS-C019762,COc1ccccc1-c1nnc(C2CCN(C(=O)C3CCCC3)CC2)s1,train,8,0,1,295098 +pos,POS-C019763,COc1ccccc1-c1nnc(SCC(=O)C(C)(C)C)n1C,train,5,0,1,520110 +pos,POS-C019764,COc1ccccc1-c1nnc2n1N=CC=C(C(C)(C)C)S2,train,13,0,2,518018 +pos,POS-C019765,COc1ccccc1-c1nnc2sc(-c3cnccn3)nn12,train,5,0,1,55796 +pos,POS-C019766,COc1ccccc1-c1nnc2sc(Cc3ccccc3)nn12,train,8,0,1,160212 +pos,POS-C019767,COc1ccccc1-c1noc(-c2cc(-c3ccccc3)n[nH]2)n1,train,8,0,1,200651 +pos,POS-C019768,COc1ccccc1-c1noc(-c2ccncc2)n1,train,8,0,1,56598 +pos,POS-C019769,COc1ccccc1-c1noc(-c2cn(-c3cccc(F)c3)c(=O)c3ccccc23)n1,train,3,0,1,548420 +pos,POS-C019770,COc1ccccc1-c1noc(-c2cnc(C)nc2C)n1,train,8,0,1,456611 +pos,POS-C019771,COc1ccccc1-c1noc(C2CCCN2C(=O)CSc2ccncc2)n1,train,8,0,1,283408 +pos,POS-C019772,COc1ccccc1-c1noc(C2CCCN2C(=O)NCC(C)C)n1,train,5,0,1,231755 +pos,POS-C019773,COc1ccccc1-c1noc(CCCC(=O)Nc2ccc(C(=O)N3CCCCC3)cc2)n1,train,8,0,1,379031 +pos,POS-C019776,COc1ccccc1-n1c(-c2ccc(Cl)cc2)c[nH]c1=S,train,5,0,1,118641 +pos,POS-C019777,COc1ccccc1-n1c(/C=C/c2ccc(O)c(O)c2)nc2ccccc2c1=O,train,7,0,1,348187 +pos,POS-C019778,COc1ccccc1-n1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)c1ccccc1,train,6,0,1,374007 +pos,POS-C019779,COc1ccccc1-n1cc(C(=O)O)ccc1=O,train,8,0,1,506874 +pos,POS-C019780,COc1ccccc1-n1cc(S(=O)(=O)N2CC3(CCCCC3)C2)cn1,train,8,0,1,228586 +pos,POS-C019781,COc1ccccc1-n1ccnc(SCC(=O)NC2CCCCC2)c1=O,train,8,0,1,262392 +pos,POS-C019782,COc1ccccc1-n1ccnc(SCC(=O)Nc2cc(C)ccc2C)c1=O,train,8,0,1,486827 +pos,POS-C019783,COc1ccccc1-n1nc(C2CC(C)(C)OC(C)(C)C2)cc1-c1ccc(Cl)cc1,train,8,0,1,379366 +pos,POS-C019784,COc1ccccc1-n1ncc(C(=O)N2CCN(CC(N)=O)CC2)c1C,train,8,0,1,229508 +pos,POS-C019786,COc1ccccc1-n1ncc2c(C)nnc(SCC(=O)N3CCCCC3)c21,train,7,0,1,290606 +pos,POS-C019789,COc1ccccc1-n1nnc(C(=O)NCC2COCCO2)c1-c1ccccn1,train,13,0,1,285488 +pos,POS-C019790,COc1ccccc1-n1nnc(C(=O)NCCc2c[nH]c3ccccc23)c1-c1ccccn1,train,5,0,1,374653 +pos,POS-C019792,COc1ccccc1/C=N/NC(=O)Cn1nc2ccccc2n1,train,5,0,1,461907 +pos,POS-C019793,COc1ccccc1/C=N/NC(=O)c1[nH]ncc1Br,train,10,0,2,505207 +pos,POS-C019795,COc1ccccc1C(=O)C(CCC(=O)O)c1ccccc1OC,train,10,0,1,254580 +pos,POS-C019796,COc1ccccc1C(=O)N1CC(N2CC3CCCC3C2)C1,train,8,0,1,230691 +pos,POS-C019798,COc1ccccc1C(=O)N1CCC(COc2ccccc2C(=O)NC2CC2)CC1,train,8,0,1,368780 +pos,POS-C019799,COc1ccccc1C(=O)N1CCC(Cc2ccccc2)CC1,train,8,0,1,290950 +pos,POS-C019800,COc1ccccc1C(=O)N1CCC(Oc2cccc3cccnc23)C1,train,8,0,1,308603 +pos,POS-C019802,COc1ccccc1C(=O)N1CCCC(COc2ncc(C)cn2)C1,train,5,0,1,262250 +pos,POS-C019803,COc1ccccc1C(=O)N1CCCC2(C1)Nc1cccnc1N=C2NCc1ccccc1,train,8,0,1,386004 +pos,POS-C019804,COc1ccccc1C(=O)N1CCN(Cc2c(C)noc2C)CC1,train,7,0,1,228368 +pos,POS-C019805,COc1ccccc1C(=O)N1CCN(c2ccc(=O)n(-c3cccc(Cl)c3)n2)CC1,train,5,0,1,332451 +pos,POS-C019809,COc1ccccc1C(=O)NC(C(=O)N1CCC(c2nccn2C)C1)C(C)C,train,8,0,1,324283 +pos,POS-C019810,COc1ccccc1C(=O)NC(C)c1cc(F)ccc1N1CCN(C)CC1,train,8,0,1,321413 +pos,POS-C019812,COc1ccccc1C(=O)NC1CCN(C(=O)c2cc(-c3ccc(C)cc3C)n[nH]2)CC1,train,8,0,1,378948 +pos,POS-C019813,COc1ccccc1C(=O)NC1CCN(c2ccc(C)cc2)C1=O,train,8,0,1,252785 +pos,POS-C019814,COc1ccccc1C(=O)NC1CCN(c2ccccn2)C1,train,8,0,1,175323 +pos,POS-C019815,COc1ccccc1C(=O)NCC(=O)N1CCn2c(nnc2C2CC2)C1,train,8,0,1,222305 +pos,POS-C019816,COc1ccccc1C(=O)NCC(=O)NC1CN(C)Cc2ccccc21,train,8,0,1,289734 +pos,POS-C019818,COc1ccccc1C(=O)NCC(c1ccccc1)c1c[nH]c2ccccc12,train,5,0,1,363703 +pos,POS-C019820,COc1ccccc1C(=O)NCC1CC(=O)N(Cc2ccc(F)cc2)C1,train,8,0,1,482609 +pos,POS-C019821,COc1ccccc1C(=O)NCCCNC(=O)c1ccccn1,train,8,0,1,175789 +pos,POS-C019822,COc1ccccc1C(=O)NCCn1ccc(-c2cccs2)n1,train,8,0,1,167412 +pos,POS-C019823,COc1ccccc1C(=O)NCCn1nc(-c2cccnc2)cc1C,train,8,0,1,254052 +pos,POS-C019824,COc1ccccc1C(=O)NCCn1nnc2ccc(F)cc2c1=O,train,5,0,1,162057 +pos,POS-C019825,COc1ccccc1C(=O)NCc1cc(-c2cccs2)nn1C,train,8,0,1,167470 +pos,POS-C019826,COc1ccccc1C(=O)NCc1ccc2c(c1)ncn2C(C)C,train,8,0,1,256033 +pos,POS-C019827,COc1ccccc1C(=O)NCc1cccnc1-c1cccs1,train,8,0,1,204015 +pos,POS-C019828,COc1ccccc1C(=O)NCc1nccc(N2CCCC2)n1,train,8,0,1,181114 +pos,POS-C019830,COc1ccccc1C(=O)Nc1cc2c(cc1N1CCCC1)n(C)c(=O)n2C,train,5,0,1,318414 +pos,POS-C019831,COc1ccccc1C(=O)Nc1cc2c(cc1N1CCCCC1)n(C)c(=O)n2C,train,8,0,1,341197 +pos,POS-C019832,COc1ccccc1C(=O)Nc1cc2c(cc1N1CCNC[C@H]1C)n(C)c(=O)n2C,train,8,0,1,342431 +pos,POS-C019834,COc1ccccc1C(=O)Nc1ccc(Br)c(C)n1,train,5,0,1,58580 +pos,POS-C019835,COc1ccccc1C(=O)Nc1ccc2c(c1)COc1ccccc1O2,train,5,0,1,304686 +pos,POS-C019836,COc1ccccc1C(=O)Nc1cccc(NC(=O)c2cccc(C)c2)c1,train,8,0,1,331605 +pos,POS-C019837,COc1ccccc1C(=O)Nc1cccn2nc(C3CCC3)nc12,train,5,0,1,473181 +pos,POS-C019838,COc1ccccc1C(=O)Nc1cn[nH]c1-c1ccccn1,train,8,0,1,121456 +pos,POS-C019839,COc1ccccc1C(=O)Nc1cnc(-c2ccc(Cl)cc2)nc1,train,5,0,1,199831 +pos,POS-C019840,COc1ccccc1C(=O)Nc1n[nH]c(C2CC2)c1C,train,8,0,1,96171 +pos,POS-C019842,COc1ccccc1C(=O)Nc1nnc(Cc2cccs2)o1,train,8,0,1,512489 +pos,POS-C019843,COc1ccccc1C(=O)Oc1ccc(-c2ccc(C)cc2)cc1,train,5,0,1,306065 +pos,POS-C019844,COc1ccccc1C(=O)Oc1ccc2c(c1)C(C)=CC(C)(C)N2,train,8,0,1,285693 +pos,POS-C019845,COc1ccccc1C(C#N)N1CCC(c2ccc(Cl)cc2)=N1,train,5,0,1,203109 +pos,POS-C019846,COc1ccccc1C(C#N)N1N=C(C)CC1c1ccccc1,train,13,0,1,479098 +pos,POS-C019847,COc1ccccc1C(CNC(=O)N1CCC(F)(CO)C1)N1CCCC1,train,8,0,1,271069 +pos,POS-C019848,COc1ccccc1C(CNC(=O)NC1CC1)N1CCOCC1,train,8,0,1,194580 +pos,POS-C019849,COc1ccccc1C(CNC(=O)Nc1cccc(C)c1)OC,train,5,0,1,224533 +pos,POS-C019853,COc1ccccc1C(CNc1ncnc2cnccc12)OC,train,8,0,1,172264 +pos,POS-C019857,COc1ccccc1C(O)Cn1cnc(C(=O)OC(C)C)n1,train,5,0,1,103316 +pos,POS-C019858,COc1ccccc1C1(C(=O)N2CC(Oc3ccncc3)C2)CC1,train,5,0,1,252809 +pos,POS-C019859,COc1ccccc1C1(C(=O)N2CCN3C(=O)NCC3C2)CCCCC1,train,5,0,1,297952 +pos,POS-C019861,COc1ccccc1C1(C(=O)NC2CCCN(c3ccn(C)n3)C2=O)CCCCC1,train,8,0,1,359268 +pos,POS-C019862,COc1ccccc1C1(C(=O)NCCC(O)c2ccc3c(c2)OCO3)CCOCC1,train,5,0,1,357361 +pos,POS-C019863,COc1ccccc1C1(C(=O)NCc2cc(-c3ccoc3)cs2)CC1,train,5,0,1,280980 +pos,POS-C019864,COc1ccccc1C1(C(=O)NCc2ccco2)CCOCC1,train,8,0,1,223016 +pos,POS-C019866,COc1ccccc1C1(C(=O)NCc2nnc3n2CCCCC3)CCCCC1,train,8,0,1,345076 +pos,POS-C019867,COc1ccccc1C1(CNC(=O)C2CCCC2)CCOCC1,train,8,0,1,270894 +pos,POS-C019870,COc1ccccc1C1(CNC(=O)N2CCOCC2)CC1,train,8,0,1,148283 +pos,POS-C019872,COc1ccccc1C1C(C(=O)NC(C)C)SCC(=O)N1C1CCCCC1,train,5,0,1,543915 +pos,POS-C019873,COc1ccccc1C1C(C(=O)Nc2ccccc2)=C(C)Nc2nc3ccccc3n21,train,8,0,1,374491 +pos,POS-C019874,COc1ccccc1C1C(C(C)=O)=C(O)C(=O)N1CCN(C)C,train,8,0,1,187198 +pos,POS-C019875,COc1ccccc1C1C2=C(CC(C)(C)CC2=O)OC2(O)CC(C)(C)CC(=O)C12,train,5,0,1,370795 +pos,POS-C019876,COc1ccccc1C1CCCN1C(=O)CC1(O)CCCCC1,train,8,0,1,270796 +pos,POS-C019877,COc1ccccc1C1CCCN1C(=O)c1cccc(C(N)=O)c1,train,8,0,1,252541 +pos,POS-C019878,COc1ccccc1C1CCCN1CC(=O)NCC1CC1,train,8,0,1,470935 +pos,POS-C019879,COc1ccccc1C1CCN(C(=O)NC2CCC(O)CC2)C1,train,8,0,1,477074 +pos,POS-C019880,COc1ccccc1C1CCN(c2nc(C3(F)CC3)nc3ccc(N(C)CCO)cc23)CC1,train,4,0,1,387831 +pos,POS-C019881,COc1ccccc1C1SC(C)C(=O)N1c1ncc(C)s1,train,8,0,1,457254 +pos,POS-C019882,COc1ccccc1C=NNC(=O)c1c(C)nc2ccc(C)cn12,train,8,0,1,473304 +pos,POS-C019883,COc1ccccc1CC(=O)N1CC(Cn2cc(Cl)cn2)C1,train,8,0,1,133339 +pos,POS-C019885,COc1ccccc1CC(=O)N1CCC(CC(=O)O)CC1,train,8,0,1,147378 +pos,POS-C019886,COc1ccccc1CC(=O)N1CCC(Cn2nc3c(cc2=O)CCCC3)CC1,train,8,0,1,358794 +pos,POS-C019887,COc1ccccc1CC(=O)N1CCC(Oc2nccs2)C1,train,8,0,1,135004 +pos,POS-C019890,COc1ccccc1CC(=O)N1CCN(c2ccc(F)cc2)CC1,train,8,0,1,255287 +pos,POS-C019891,COc1ccccc1CC(=O)N1CCSC(c2ccc3c(c2)OCO3)CC1,train,8,0,1,316645 +pos,POS-C019893,COc1ccccc1CC(=O)NCCn1nc(C2CC2)ccc1=O,train,8,0,1,221306 +pos,POS-C019894,COc1ccccc1CC(=O)NCc1ccc(-c2ccco2)nc1,train,8,0,1,246329 +pos,POS-C019895,COc1ccccc1CC(=O)NCc1cn(-c2ccsc2)nn1,train,13,0,2,127997 +pos,POS-C019896,COc1ccccc1CC(=O)Nc1ccc2c(c1)CCC(=O)N2,train,5,0,1,210329 +pos,POS-C019898,COc1ccccc1CC(=O)Nc1cnn(CC2CCOCC2)c1,train,8,0,1,228486 +pos,POS-C019899,COc1ccccc1CC(=O)Nc1nnc(CC(C)(C)C)s1,train,8,0,1,520049 +pos,POS-C019900,COc1ccccc1CC(C(=O)O)N(C)C(=O)c1ccccc1,train,5,0,1,215618 +pos,POS-C019901,COc1ccccc1CC(C)CC(=O)N1CCN(c2nnc(C)c(C)c2C(N)=O)CC1,train,8,0,1,359773 +pos,POS-C019903,COc1ccccc1CC1CCCN1C(=O)NCCc1cccnc1,train,8,0,1,294747 +pos,POS-C019904,COc1ccccc1CC1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2C)CC1,train,8,0,1,295616 +pos,POS-C019905,COc1ccccc1CCC(=O)N1CCCC1c1nc(-c2cccc(Cl)c2)no1,train,5,0,1,545116 +pos,POS-C019906,COc1ccccc1CCC(=O)N1CCCN(C2CCN(Cc3ccccc3)C2=O)CC1,train,8,0,1,388495 +pos,POS-C019909,COc1ccccc1CCC(=O)Nc1cc(-c2cccnc2)no1,train,8,0,1,207439 +pos,POS-C019910,COc1ccccc1CCC(=O)Nc1cnc(-c2cccc(O)c2)nc1,train,5,0,1,280219 +pos,POS-C019911,COc1ccccc1CCNC(=O)C(C)n1nc(C)ccc1=O,train,5,0,1,183454 +pos,POS-C019913,COc1ccccc1CCNC(=O)CSc1nnc2ccc(-c3ccc(F)cc3)nn12,train,8,0,1,331275 +pos,POS-C019915,COc1ccccc1CCNC(=O)Cn1nc(-c2ccc3c(c2)OCO3)ccc1=O,train,5,0,1,332976 +pos,POS-C019916,COc1ccccc1CCNC(=O)c1ccc(-n2cccn2)nn1,train,5,0,1,168955 +pos,POS-C019917,COc1ccccc1CCNC(=O)c1ccnc(OCC2CC2)c1,train,8,0,1,259125 +pos,POS-C019918,COc1ccccc1CCNC(=O)c1cn(C)c2c(=O)n(-c3ccc(Cl)cc3)c(=O)[nH]c12,train,10,0,2,349697 +pos,POS-C019920,COc1ccccc1CCNC(=O)c1nn(-c2ccccc2C)c(=O)cc1OC,train,8,0,1,336400 +pos,POS-C019921,COc1ccccc1CCNS(=O)(=O)c1cc2c3c(c1)CCC(=O)N3CCC2,train,5,0,1,317894 +pos,POS-C019923,COc1ccccc1CN(C(=O)c1cncc(C(=O)O)c1)C1CC1,train,8,0,1,210728 +pos,POS-C019926,COc1ccccc1CN(CC1CCCO1)C(=O)c1cccc2[nH]c(=O)oc12,train,5,0,1,313320 +pos,POS-C019927,COc1ccccc1CN(CCO)C(=O)c1ccc2c(c1)NC(=O)C(C)N2C,train,8,0,1,320084 +pos,POS-C019928,COc1ccccc1CN1C(=O)N[C@@H](CCC(=O)NCCc2c[nH]c3ccc(F)cc23)C1=O,train,8,0,1,366389 +pos,POS-C019929,COc1ccccc1CN1CCC(COc2ccc(F)cn2)C1,train,8,0,1,220591 +pos,POS-C019930,COc1ccccc1CN1CCCC(COc2ccncc2)C1,train,8,0,1,263970 +pos,POS-C019931,COc1ccccc1CN1CCc2nc(N3CCN(c4ccccc4F)CC3)ncc2C1,train,8,0,1,495123 +pos,POS-C019932,COc1ccccc1CNC(=O)C1CCCN(C(=O)c2ccc3[nH]ncc3c2)C1,train,5,0,1,338158 +pos,POS-C019937,COc1ccccc1CNC(=O)CSc1nc2c(-c3ccccc3)c[nH]c2c(=O)n1C,train,8,0,1,351324 +pos,POS-C019938,COc1ccccc1CNC(=O)Cc1cc(-c2cccs2)on1,train,5,0,1,466667 +pos,POS-C019941,COc1ccccc1CNC(=O)NC1CC(=O)N(c2cccc(F)c2)C1,train,8,0,1,251964 +pos,POS-C019942,COc1ccccc1CNC(=O)c1c(O)nc2ccccn2c1=O,train,5,0,1,522441 +pos,POS-C019944,COc1ccccc1CNC(=O)c1cc(C)nn1-c1ccccc1,train,8,0,1,249359 +pos,POS-C019945,COc1ccccc1CNC(=O)c1ccc(Br)o1,train,5,0,1,506949 +pos,POS-C019946,COc1ccccc1CNC(=O)c1nccc(C(F)(F)F)n1,train,8,0,1,57630 +pos,POS-C019947,COc1ccccc1CNC(=S)NCCc1ccccc1,train,8,0,1,469133 +pos,POS-C019948,COc1ccccc1CNC(c1ccccc1)c1ccccc1,train,13,0,1,541912 +pos,POS-C019949,COc1ccccc1CNS(=O)(=O)c1cc(-c2[nH]ncc2C(=O)N(C)C)oc1C,train,8,0,1,260578 +pos,POS-C019950,COc1ccccc1CNc1cc(-n2nc(C)cc2C)ncn1,train,8,0,1,176979 +pos,POS-C019952,COc1ccccc1CNc1nccc(-n2nc(C)cc2C)n1,train,16,0,1,176866 +pos,POS-C019955,COc1ccccc1Cn1cc(CNC(=O)N(C)C)nn1,train,8,0,1,510838 +pos,POS-C019956,COc1ccccc1Cn1cnc2c(c(S(C)(=O)=O)nn2C)c1=O,train,5,0,1,94361 +pos,POS-C019957,COc1ccccc1Cn1cnc2cc(C(=O)N3CCNC(=O)C3)ccc21,train,8,0,1,283303 +pos,POS-C019959,COc1ccccc1N(C)S(=O)(=O)c1ccc2c(c1)N(C(=O)C1CC1)CC2,train,5,0,1,287211 +pos,POS-C019960,COc1ccccc1N(CC(O)CN(c1ccccc1)S(C)(=O)=O)S(=O)(=O)c1ccccc1,train,5,0,1,355964 +pos,POS-C019961,COc1ccccc1N1C(=O)CC(Nc2ccc(C)cc2)C1=O,train,8,0,1,210334 +pos,POS-C019962,COc1ccccc1N1C(=O)CSC1c1cccc(C(=O)NCCCCc2ccccc2)c1,train,5,0,1,392245 +pos,POS-C019963,COc1ccccc1N1CC(C(=O)N2CCC(=O)Nc3ccncc32)CC1=O,train,8,0,1,283421 +pos,POS-C019964,COc1ccccc1N1CC(C(=O)NC2CCCN(c3ncccn3)C2)CC1=O,train,8,0,1,320604 +pos,POS-C019965,COc1ccccc1N1CC(C(=O)NCC2CN(C)CCO2)CC1=O,train,8,0,1,476789 +pos,POS-C019966,COc1ccccc1N1CC(C(=O)Nc2nccs2)CC1=O,train,5,0,1,90788 +pos,POS-C019967,COc1ccccc1N1CC(C(=O)O)CC1=O,train,8,0,1,449706 +pos,POS-C019968,COc1ccccc1N1CC(C(=O)O)CCC1=O,train,8,0,1,44623 +pos,POS-C019969,COc1ccccc1N1CC2CC1CN2C(=O)OC(C)(C)C,train,8,0,1,192565 +pos,POS-C019970,COc1ccccc1N1CCC(CNC(=O)c2cc3c([nH]2)CCCC3)C1,train,8,0,1,322810 +pos,POS-C019971,COc1ccccc1N1CCC(NC(=O)C(C)OC)CC1,train,8,0,1,152439 +pos,POS-C019973,COc1ccccc1N1CCC(NC(=O)CN2C(=O)NC(C)(C)C2=O)CC1,train,7,0,1,269363 +pos,POS-C019975,COc1ccccc1N1CCC(NC(=O)Cn2nc(C)c(Cl)c2C)CC1,train,7,0,1,266481 +pos,POS-C019976,COc1ccccc1N1CCC(NC(=O)N2CCCC2CC(C)O)CC1,train,8,0,1,301606 +pos,POS-C019977,COc1ccccc1N1CCC(NC(=O)NCCN2CCOC(C)(C)C2)CC1,train,8,0,1,327168 +pos,POS-C019978,COc1ccccc1N1CCC(NC(=O)Nc2cccc(F)c2)C1,train,8,0,1,216688 +pos,POS-C019979,COc1ccccc1N1CCC(NC(=O)c2ccc(=O)n(C)n2)CC1,train,8,0,1,225757 +pos,POS-C019980,COc1ccccc1N1CCC(NC(=O)c2cn(C)c(=O)[nH]c2=O)CC1,train,8,0,1,226028 +pos,POS-C019981,COc1ccccc1N1CCC(N[C@@H]2CC(Cn3cccn3)C[C@H]2O)CC1,train,8,0,1,543951 +pos,POS-C019982,COc1ccccc1N1CCN(/N=C(\C)c2cccs2)CC1,train,5,0,1,184143 +pos,POS-C019983,COc1ccccc1N1CCN(/N=C\c2cccc(Oc3ccccc3)c2)CC1,train,8,0,1,548968 +pos,POS-C019984,COc1ccccc1N1CCN(C(=O)CCc2sc(C)nc2-c2cccs2)CC1,train,5,0,1,339409 +pos,POS-C019985,COc1ccccc1N1CCN(C(=O)Cc2cccc(F)c2)CC1,train,8,0,1,255279 +pos,POS-C019988,COc1ccccc1N1CCN(C(=O)NC2CCCCNC2=O)CC1,train,8,0,1,235313 +pos,POS-C019989,COc1ccccc1N1CCN(C(=O)Oc2ccccc2)CC1,train,8,0,1,217530 +pos,POS-C019990,COc1ccccc1N1CCN(C(=O)c2c(I)cnn2C)CC1,train,8,0,1,137610 +pos,POS-C019992,COc1ccccc1N1CCN(C(=O)c2cc(-c3ccc(C)cc3)on2)CC1,train,8,0,1,336169 +pos,POS-C019993,COc1ccccc1N1CCN(C(=O)c2cc(C)nc(C3CC3)n2)CC1,train,8,0,1,293179 +pos,POS-C019994,COc1ccccc1N1CCN(C(=O)c2ccc(F)c(C)n2)CC1,train,8,0,1,216717 +pos,POS-C019995,COc1ccccc1N1CCN(C(=O)c2cccn(C)c2=O)CC1,train,8,0,1,221096 +pos,POS-C019997,COc1ccccc1N1CCN(C(=O)c2nnn(-c3ccc(Br)cc3)n2)CC1,train,5,0,1,478700 +pos,POS-C019998,COc1ccccc1N1CCN(C(=O)c2sc3nc(-c4ccc(F)cc4)cn3c2C)CC1,train,8,0,1,364529 +pos,POS-C020000,COc1ccccc1N1CCN(C2CCN(C3CC3)C2=O)CC1,train,8,0,1,233003 +pos,POS-C020001,COc1ccccc1N1CCN(CC(=O)Nc2cccnc2)C1=O,train,8,0,1,172569 +pos,POS-C020002,COc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1,train,16,0,1,368659 +pos,POS-C020003,COc1ccccc1N1CCN(CCCCN2C(=O)c3ccccc3C2=O)CC1,train,6,0,1,547522 +pos,POS-C020005,COc1ccccc1N1CCN(CCN(C(=O)C2CCCCC2)c2ccccn2)CC1,train,5,0,1,381731 +pos,POS-C020007,COc1ccccc1N1CCN(CCNC(=O)c2cc(OC)c(OC)c(OC)c2)CC1,train,5,0,1,548100 +pos,POS-C020008,COc1ccccc1N1CCN(CCn2cc(C)cn2)CC1,train,8,0,1,193269 +pos,POS-C020010,COc1ccccc1N1CCN(Cc2ccsc2C(=O)O)CC1,train,5,0,1,180090 +pos,POS-C020011,COc1ccccc1N1CCN(Cc2nc(C(C)C)no2)CC1,train,8,0,1,471048 +pos,POS-C020012,COc1ccccc1N1CCN(Cc2nc3c(s2)CCC3)CC1,train,8,0,1,228885 +pos,POS-C020014,COc1ccccc1N1CCN(S(=O)(=O)CCNC(=O)CCCc2ccccc2)CC1,train,8,0,1,359657 +pos,POS-C020015,COc1ccccc1N1CCN(S(=O)(=O)N2CCC(C)C2)CC1,train,8,0,1,464967 +pos,POS-C020016,COc1ccccc1N1CCN(S(=O)(=O)c2cccs2)CC1,train,5,0,1,99501 +pos,POS-C020018,COc1ccccc1N1CCN(c2cc(SCC(=O)NC3CCCCC3)ncn2)CC1,train,8,0,1,493313 +pos,POS-C020019,COc1ccccc1N1CCN(c2ccnc(C3CC3)n2)CC1,train,7,0,1,475639 +pos,POS-C020020,COc1ccccc1N1CCN(c2ccncc2Cl)CC1,train,8,0,1,133266 +pos,POS-C020022,COc1ccccc1N1CCN(c2nc(C)cc(C)c2C#N)CC1,train,8,0,1,259684 +pos,POS-C020023,COc1ccccc1N1CCN(c2nc(Nc3ccccc3)c3cnn(C)c3n2)CC1,train,8,0,1,492516 +pos,POS-C020024,COc1ccccc1N1CCN(c2nc3c(c(Nc4ccccc4)n2)C(=O)CCC3)CC1,train,5,0,1,378360 +pos,POS-C020025,COc1ccccc1N1CCN(c2nc3ccccc3o2)CC1,train,8,0,1,473861 +pos,POS-C020026,COc1ccccc1N1CCN(c2ncc(C#N)c(N)n2)CC1,train,5,0,1,518354 +pos,POS-C020027,COc1ccccc1N1CCN(c2ncc(C#N)cc2Cl)CC1,train,5,0,1,467461 +pos,POS-C020029,COc1ccccc1N1CCN(c2nnc(C3CC3)s2)CC1,train,8,0,1,519836 +pos,POS-C020030,COc1ccccc1N=c1scc(-c2ccc(Br)cc2)n1CCCO,train,8,0,1,478675 +pos,POS-C020033,COc1ccccc1NC(=O)C1CCCN(S(C)(=O)=O)C1,train,8,0,1,75559 +pos,POS-C020034,COc1ccccc1NC(=O)C1CCN(c2cnc(N3CCCCCC3)nc2)CC1,train,8,0,1,359752 +pos,POS-C020037,COc1ccccc1NC(=O)CCSc1nc(C)cc(C)n1,train,8,0,1,138203 +pos,POS-C020038,COc1ccccc1NC(=O)CN1CCC(C(F)(F)F)CC1,train,8,0,1,102245 +pos,POS-C020042,COc1ccccc1NC(=O)Cc1noc([C@@H]2Cc3ccccc3N2C(C)=O)n1,train,8,0,1,309162 +pos,POS-C020045,COc1ccccc1NC(=O)Cn1nc(C(C)C)c2cnn(C(C)(C)C)c2c1=O,train,8,0,1,543667 +pos,POS-C020047,COc1ccccc1NC(=O)N1CCC(COc2ccc3nnc(C(F)(F)F)n3n2)C1,train,8,0,1,248690 +pos,POS-C020048,COc1ccccc1NC(=O)N1CCC(n2nc(-n3nc(C)cc3C)ccc2=O)CC1,train,8,0,1,341420 +pos,POS-C020050,COc1ccccc1NC(=O)NCC(c1cccs1)n1cccn1,train,5,0,1,172337 +pos,POS-C020051,COc1ccccc1NC(=O)NCCc1c[nH]c2ccccc12,train,5,0,1,473901 +pos,POS-C020054,COc1ccccc1NC(=O)Nc1cccc(-c2ccc(N3CCN(C)CC3)nn2)c1,train,8,0,1,356413 +pos,POS-C020055,COc1ccccc1NC(=O)c1ccc(C(=O)Nc2ccccc2OC)cc1,train,5,0,1,331644 +pos,POS-C020057,COc1ccccc1NC(=O)c1ccc(S(=O)(=O)N(C)C2CCCCC2)cc1,train,8,0,1,488220 +pos,POS-C020058,COc1ccccc1NC(=O)c1ccccc1N=C1CCCCC1,train,8,0,1,287032 +pos,POS-C020062,COc1ccccc1NC(C)C(=O)N/N=C/c1ccc(F)cc1,train,8,0,1,170990 +pos,POS-C020065,COc1ccccc1NS(=O)(=O)c1c[nH]c2ncccc12,train,8,0,1,453698 +pos,POS-C020066,COc1ccccc1Nc1c2c(nc3ccccc13)CCCC2,train,6,0,1,282146 +pos,POS-C020067,COc1ccccc1Nc1nc(-c2sc(NC(C)=O)nc2C)cs1,train,8,0,1,462178 +pos,POS-C020068,COc1ccccc1Nc1nc(Cc2ccsc2)cs1,train,8,0,1,88150 +pos,POS-C020069,COc1ccccc1OC(C)C(=O)Nc1cccc(C(=O)N2CCC(C)CC2)c1,train,8,0,1,493058 +pos,POS-C020070,COc1ccccc1OCC#CCNC(=O)Cc1cccs1,train,5,0,1,169507 +pos,POS-C020071,COc1ccccc1OCC#CCNC(=O)Nc1ccccc1,train,5,0,1,210342 +pos,POS-C020073,COc1ccccc1OCC(=O)N1CC(C)(O)C1,train,5,0,1,47767 +pos,POS-C020074,COc1ccccc1OCC(=O)N1CC(Cn2ccnn2)C1,train,8,0,1,100714 +pos,POS-C020076,COc1ccccc1OCC(=O)N1CCC(Oc2nc3c(C)cccc3s2)CC1,train,5,0,1,545427 +pos,POS-C020078,COc1ccccc1OCC(=O)N1CCCN(C2CCOC2)CC1,train,8,0,1,234963 +pos,POS-C020079,COc1ccccc1OCC(=O)N1CCN(Cc2nc(-c3ccc(F)cc3)cs2)CC1,train,8,0,1,353318 +pos,POS-C020085,COc1ccccc1OCC(=O)NNC(=O)Nc1ccccc1,train,5,0,1,131332 +pos,POS-C020086,COc1ccccc1OCC(=O)NNC(=O)c1cccs1,train,5,0,1,61765 +pos,POS-C020087,COc1ccccc1OCC(=O)Nc1c(C#N)c(C)c(C)n1Cc1ccco1,train,5,0,1,311343 +pos,POS-C020088,COc1ccccc1OCC(=O)Nc1ccc2c(c1)CC(=O)N2C,train,8,0,1,210962 +pos,POS-C020089,COc1ccccc1OCC(=O)Nc1ccc2c(c1)Sc1ncccc1C(=O)N2C(C)C,train,8,0,1,364799 +pos,POS-C020090,COc1ccccc1OCC(O)CN1CCN(CC(=O)Nc2c(C)cccc2C)CC1,train,32,0,1,371818 +pos,POS-C020091,COc1ccccc1OCCCC(=O)Nc1ccc(C)c(C)c1,train,9,0,1,535384 +pos,POS-C020094,COc1ccccc1OCCN1CCN(C(=O)CC2(n3cccc3)CCOCC2)CC1,train,8,0,1,371858 +pos,POS-C020095,COc1ccccc1OCCNC(=O)Cn1cc(OC)c(=O)cc1C,train,8,0,1,475371 +pos,POS-C020096,COc1ccccc1OCCNCC(O)COc1cccc2[nH]c3ccccc3c12,train,16,0,1,367197 +pos,POS-C020097,COc1ccccc1OCCNC[C@@H](O)COc1cccc2[nH]c3ccccc3c12,train,8,0,1,367189 +pos,POS-C020098,COc1ccccc1OCCNC[C@H](O)COc1cccc2[nH]c3ccccc3c12,train,8,0,1,367181 +pos,POS-C020100,COc1ccccc1OCCSc1nc2ccccc2o1,train,8,0,1,125203 +pos,POS-C020101,COc1ccccc1OCCSc1nc2ncnc(N)c2[nH]1,train,8,0,1,64514 +pos,POS-C020102,COc1ccccc1OCc1ccc(C(=O)N2CCOCC2)o1,train,5,0,1,524293 +pos,POS-C020107,COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCO,train,32,0,1,392864 +pos,POS-C020108,COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C)cn2)nc(-c2ccncc2)nc1OC,train,5,0,1,491757 +pos,POS-C020109,COc1ccccc1Oc1ccc(CN[C@@H]2CC(Cn3ccnc3)C[C@H]2O)cc1,train,8,0,1,547484 +pos,POS-C020110,COc1ccccc1Oc1ccc(N2CC(C(=O)O)CC2=O)cc1,train,10,0,1,208440 +pos,POS-C020111,COc1ccccc1Oc1ccc(NC(=O)c2ccccc2)cc1,train,5,0,1,276996 +pos,POS-C020112,COc1ccccc1Oc1ccc(S(=O)(=O)NC2(C(=O)O)CCCCC2)cc1,train,5,0,1,291476 +pos,POS-C020113,COc1ccccc1Oc1cccc(CN2CCC3(CC2)C(=O)NCN3CCc2ccccc2)c1,train,8,0,1,403046 +pos,POS-C020115,COc1ccccc1S(=O)(=O)N1CCC(OCC(=O)O)CC1,train,5,0,1,74936 +pos,POS-C020117,COc1ccccc1S(=O)(=O)N1CCCN(c2ccc3nnc(C4CCC4)n3n2)CC1,train,6,0,1,543337 +pos,POS-C020118,COc1ccccc1S(=O)(=O)N1C[C@H](O)[C@@H](N2CCOCC2)C1,train,8,0,1,514796 +pos,POS-C020120,COc1ccccc1S(=O)(=O)NCC#CCN1CCc2ccccc2C1,train,5,0,1,287159 +pos,POS-C020121,COc1ccccc1S(=O)(=O)NCC1(C(=O)O)CCOCC1,train,5,0,1,74946 +pos,POS-C020124,COc1ccccc1SC(CCN(C)C)c1ccccc1,train,8,0,1,230022 +pos,POS-C020126,COc1ccccc1[C@H](Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCOCC1,train,8,0,1,399094 +pos,POS-C020127,COc1cccn2ncc(C(=O)N3CCN(C4CC4)C(=O)C3)c12,train,5,0,1,135697 +pos,POS-C020128,COc1cccnc1C(=O)Nc1cccc(CN=S2(=O)CCCC2)c1,train,8,0,1,221429 +pos,POS-C020132,COc1ccn2c(C(=O)O)cnc2c1,train,8,0,1,445779 +pos,POS-C020133,COc1ccn2ccnc2c1C(=O)O,train,8,0,1,445709 +pos,POS-C020134,COc1ccn2ncc(C(=O)NC(Cc3ccccc3)C(N)=O)c2c1,train,5,0,1,529279 +pos,POS-C020136,COc1ccnc(C(=O)O)c1F,train,8,0,1,558189 +pos,POS-C020137,COc1ccnc(C[S+]([O-])c2nc3ccc(-n4cccc4)cc3[nH]2)c1C,train,5,0,1,247118 +pos,POS-C020138,COc1ccnc(C[S+]([O-])c2nc3ccc(OC(F)F)cc3[nH]2)c1OC,train,29,0,1,122916 +pos,POS-C020142,COc1ccnc(N2CC3CN(Cc4nc(C)no4)CC3C2)n1,train,16,0,2,107293 +pos,POS-C020144,COc1ccnc(N2CCC(N(C)S(=O)(=O)C3CC3)C2)n1,train,7,0,1,51705 +pos,POS-C020146,COc1ccnc(N2CCN(C(=O)C3CC(=O)N(CC(C)C)C3)CC2)c1,train,8,0,1,271437 +pos,POS-C020148,COc1ccnc(N2CCN(C(=O)c3cc[nH]c3C(C)C)CC2)c1,train,8,0,1,476332 +pos,POS-C020149,COc1ccnc(N2CCN(C(=O)c3ncoc3C)CC2)c1,train,8,0,1,100575 +pos,POS-C020150,COc1ccnc(N2CCN(C(C)C(=O)O)CC2)n1,train,5,0,1,31656 +pos,POS-C020152,COc1ccnc(N2CCN(Cc3ccc(C#N)cc3)CC2)n1,train,8,0,1,176993 +pos,POS-C020153,COc1ccnc(N2CCN(S(=O)(=O)C3CCOC3)CC2)c1,train,5,0,1,455312 +pos,POS-C020154,COc1ccnc(N2CCN(S(=O)(=O)c3cn[nH]c3C)CC2)c1,train,5,0,1,74258 +pos,POS-C020155,COc1ccnc(N2CCN(c3cc(C4CC4)ncn3)CC2)n1,train,8,0,1,463407 +pos,POS-C020156,COc1ccnc(N2CCN(c3ncc(Cl)cn3)CC2)n1,train,5,0,1,451631 +pos,POS-C020157,COc1ccnc(N2CCN(c3nccn(C)c3=O)CC2)n1,train,5,0,1,72626 +pos,POS-C020160,COc1ccnc(N2CCN(c3ncnc4ccsc34)CC2)n1,train,5,0,1,94590 +pos,POS-C020161,COc1ccnc(NCC23CC(NC(=O)[C@H]4C[C@@H]4C)(C2)C(C)(C)O3)n1,train,8,0,1,235329 +pos,POS-C020162,COc1ccnc(Nc2ccc(CN(C(C)=O)C(C)C)cc2)n1,train,8,0,1,187740 +pos,POS-C020163,COc1ccnc2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)c12,train,5,0,1,489795 +pos,POS-C020164,COc1ccncc1C(=O)NC(=O)Nc1ccc(-c2ccccc2)c(C(F)(F)F)c1,train,18,0,1,303420 +pos,POS-C020167,COc1cn(-c2ccc(-n3cccn3)cc2F)nc(-c2ccnn2-c2ccccc2)c1=O,train,5,0,1,546695 +pos,POS-C020168,COc1cn(-c2ccc(F)cc2)nc1C(=O)N1CCN(c2ccccc2)CC1,train,8,0,1,310698 +pos,POS-C020170,COc1cn(CC(=O)N2CC=C(c3c[nH]c4ccccc34)CC2)c(C)cc1=O,train,8,0,1,336135 +pos,POS-C020171,COc1cn(CC(=O)N2CCN(c3ccccc3)CC2)c(C)cc1=O,train,5,0,1,262208 +pos,POS-C020172,COc1cn(CC(=O)N2CCOC(c3ccccc3)C2)c(C)cc1=O,train,8,0,1,259311 +pos,POS-C020174,COc1cn(CC(=O)NCC2CC3C=CC2C3)c(C)cc1=O,train,13,0,1,186757 +pos,POS-C020176,COc1cn(CC(=O)NCCc2nc3ccccc3[nH]2)c(C)cc1=O,train,8,0,1,219142 +pos,POS-C020177,COc1cn(CC(=O)NCCc2nnc3ccccn23)c(C)cc1=O,train,8,0,1,468728 +pos,POS-C020178,COc1cn(CC(=O)NCc2ccc(F)cc2)c(CO)cc1=O,train,8,0,1,517243 +pos,POS-C020181,COc1cn(CC(=O)Nc2ccc(OC(F)(F)F)cc2)c(CN2CCCCC2)cc1=O,train,8,0,1,487631 +pos,POS-C020182,COc1cn(CC(=O)Nc2cccc(-c3ncn[nH]3)c2)c(C)cc1=O,train,5,0,1,169141 +pos,POS-C020185,COc1cn(CC(=O)Nc2n[nH]c(CC(C)C)n2)c(C)cc1=O,train,7,0,1,460131 +pos,POS-C020187,COc1cn2c(cc1=O)C(=O)N(CCNC(=O)C(C)C)CC2,train,16,0,2,459962 +pos,POS-C020188,COc1cn2c(cc1=O)C(=O)N(CCNC(=O)CC(c1ccccc1)c1ccccc1)CC2,train,8,0,1,495798 +pos,POS-C020190,COc1cnc(-n2cnc(C)n2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12,train,5,0,1,365062 +pos,POS-C020191,COc1cnc(-n2cnc(C)n2)c2c1c(C(=O)C(=O)N1CCN(C(=O)c3ccccc3)CC1)cn2COP(=O)(O)O,train,48,0,1,377585 +pos,POS-C020192,COc1cnc(C(=O)N2CCC(c3ccccc3)C2)c(F)c1,train,8,0,1,166794 +pos,POS-C020194,COc1cnc(N2CC(Cn3cc(Br)cn3)C2)nc1,train,5,0,1,26133 +pos,POS-C020195,COc1cnc(N2CCC(COc3cc(C#N)ccn3)CC2)nc1,train,5,0,1,177420 +pos,POS-C020197,COc1cnc(N2CCOC(C(=O)N3CCOCC3)C2)nc1,train,8,0,1,75987 +pos,POS-C020198,COc1cnc(NC(=O)NCC2CC=CCC2)s1,train,8,0,1,506021 +pos,POS-C020199,COc1cnc(NS(=O)(=O)c2ccc(N)cc2)nc1,train,10,0,1,13704 +pos,POS-C020201,COc1cnc(OC2CCN(C(=O)C3Oc4ccccc4OC3C)CC2)nc1,train,8,0,1,539667 +pos,POS-C020202,COc1cnc(OC2CCN(C(=O)CC3CSc4nc5c(c(=O)n43)CCC5)CC2)nc1,train,5,0,1,320767 +pos,POS-C020203,COc1cnc(OC2CCN(C(=O)c3cc(OC)ccc3Br)CC2)nc1,train,8,0,1,215902 +pos,POS-C020204,COc1cnc(OC2CCN(C(=O)c3cc4n(n3)CCCO4)CC2)nc1,train,8,0,1,184869 +pos,POS-C020206,COc1cnc(OC2CCN(C(=O)c3cccc4c3OCCO4)CC2)nc1,train,5,0,1,256570 +pos,POS-C020207,COc1cnc(OC2CCN(C(=O)c3cccnc3SC)CC2)nc1,train,8,0,1,181190 +pos,POS-C020209,COc1cnc(OC2CCN(CC(=O)N3CCCc4ccccc43)CC2)nc1,train,8,0,1,322049 +pos,POS-C020212,COc1cnc(OC2CCN(Cc3cn(C)nc3C)CC2)nc1,train,8,0,1,151559 +pos,POS-C020213,COc1cnc(OC2CCN(S(=O)(=O)c3ccc4c(c3)CCN4C(C)=O)CC2)nc1,train,5,0,1,293440 +pos,POS-C020214,COc1cnc(OC2CCN(c3ccc4nccn4n3)CC2)nc1,train,13,0,1,136166 +pos,POS-C020215,COc1cnc(OC2CCN(c3nc(C)ns3)CC2)nc1,train,5,0,1,47502 +pos,POS-C020216,COc1cnc(OC2CCN(c3ncc(Cl)cn3)CC2)nc1,train,5,0,1,454322 +pos,POS-C020218,COc1cnc2c(c1)CCCN2C(=O)C1CC1c1ccnn1C,train,13,0,2,181028 +pos,POS-C020219,COc1cnc2ccccc2c1C(=O)O,train,8,0,1,21255 +pos,POS-C020220,COc1cncc(C#Cc2ccccn2)c1,train,7,0,1,36156 +pos,POS-C020221,COc1cncc(C(=O)NC2CN(C3CCCN(C)C3=O)C2)c1C,train,8,0,1,193335 +pos,POS-C020222,COc1cncc(C(=O)N[C@H]2CCC[C@H]2Oc2cn[nH]c2)c1C,train,8,0,1,143655 +pos,POS-C020223,COc1cncc(N2CCN(C(=O)C3(SC)CCC3)CC2)c1,train,8,0,1,150436 +pos,POS-C020224,COc1cncc(N2CCN(CC(=O)N3CCOCC3)CC2)c1,train,8,0,1,464683 +pos,POS-C020226,COc1cncc(OC2CCCN(C(=O)N3CCOCC3)C2)n1,train,8,0,1,111236 +pos,POS-C020228,COc1cncc(OC2CCCN(C(=O)c3cc(=O)c4ccccc4o3)C2)n1,train,5,0,1,280447 +pos,POS-C020230,COc1cncc(OC2CCN(S(=O)(=O)c3cc(F)ccc3OC)C2)n1,train,5,0,1,134278 +pos,POS-C020232,COc1cncc(S(=O)(=O)Nc2ccc(C(=O)O)cc2O)c1,train,5,0,1,38778 +pos,POS-C020233,COc1cncc(S(=O)(=O)Nc2ccn(-c3ncccc3Cl)n2)c1,train,5,0,1,57513 +pos,POS-C020234,COc1cnccc1N1CCN(C(=O)[C@@H](C)Cc2ccccc2)CC1,train,8,0,1,294786 +pos,POS-C020235,COc1cnccc1Nc1nc(-c2nn(Cc3c(F)cc(OCCO)cc3F)c3ccccc23)ncc1OC,train,5,0,1,391109 +pos,POS-C020237,COc1cnn(-c2cc(Oc3ccc(C)cc3)ncn2)c(=O)c1Cl,train,8,0,1,118827 +pos,POS-C020238,COc1cnnc(C(=O)O)c1,train,8,0,1,429884 +pos,POS-C020239,COc1cnnc(Cl)c1,train,8,0,1,427433 +pos,POS-C020240,COc1coc(C(=O)NCCCc2nnc3ccccn23)cc1=O,train,8,0,1,128520 +pos,POS-C020241,COc1coc(C(=O)Nc2nnc(C3CCC3)s2)cc1=O,train,5,0,1,40585 +pos,POS-C020242,COc1coc(C(=O)Nc2nnc(C3CCCO3)s2)cc1=O,train,5,0,1,451275 +pos,POS-C020243,COc1nc(-c2cc(C)c(N[C@@H](C)c3ccc(F)cc3)nn2)ccc1-n1cnc(C)c1,train,4,0,1,352275 +pos,POS-C020244,COc1nc(-c2ccc3c(c2)OCO3)n(-c2ccc(NC(=O)CSc3ccccc3)cc2)n1,train,8,0,1,548571 +pos,POS-C020247,COc1nc(C(=O)N2CCN(c3cnccc3C)CC2)cc2ccccc12,train,8,0,1,313637 +pos,POS-C020249,COc1nc(C)cc(C)c1CNC(=O)C1CCC(F)(F)CC1,train,8,0,1,147869 +pos,POS-C020250,COc1nc(C)cc(N(C)CC2(O)CCCC2)n1,train,8,0,1,51950 +pos,POS-C020251,COc1nc(C)cc(N(C)Cc2nc3c(s2)CCCC3)n1,train,8,0,1,106946 +pos,POS-C020254,COc1nc(C)cnc1NS(=O)(=O)c1cccnc1-c1ccc(-c2nnco2)cc1,train,5,0,1,242246 +pos,POS-C020255,COc1nc(C)nc(Cl)c1NC1=NCCN1,train,16,0,1,440855 +pos,POS-C020257,COc1nc(CNC(=O)Cn2cnc(C)c(C)c2=O)nc(N(C)C)n1,train,8,0,1,109309 +pos,POS-C020258,COc1nc(CNC(=O)c2ccc(C(C)=O)cc2)nc(OC)n1,train,8,0,1,457751 +pos,POS-C020259,COc1nc(CNC(=O)c2ccccc2Cl)nc(N(C)C)n1,train,8,0,1,454309 +pos,POS-C020261,COc1nc(N(C)Cc2cnn(C)c2)nc2c1cnn2C(C)(C)C,train,8,0,1,151837 +pos,POS-C020263,COc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1,train,8,0,1,16775 +pos,POS-C020266,COc1nc(NC2CCN(C3CCOCC3)C2)nc(OC)n1,train,8,0,1,78870 +pos,POS-C020267,COc1nc(NCCc2ccc(Cl)cc2Cl)cc(-c2cccc(C(C)(C)C(=O)O)c2)n1,train,6,0,1,351813 +pos,POS-C020268,COc1nc(Nc2cc(S(C)(=O)=O)ccc2N[C@@H](c2cccc3c2OC(F)(F)O3)c2ncccc2Cl)nc(N2CCNCC2)n1,train,8,0,1,398161 +pos,POS-C020269,COc1nc(Nc2ccc(I)cc2)nc(OC)n1,train,8,0,1,11591 +pos,POS-C020270,COc1nc(OC)c2c(COCc3ccccc3)[nH]nc2n1,train,8,0,1,457610 +pos,POS-C020272,COc1nc(OC)nc(N2CC(COc3cccnc3)C2)n1,train,8,0,1,510390 +pos,POS-C020275,COc1nc(OC)nc(N2CCC(C(=O)NC(C)(C)C)C2)n1,train,7,0,1,78858 +pos,POS-C020277,COc1nc(OC)nc(N2CCN(S(=O)(=O)C3CC3)CC2)n1,train,8,0,1,32269 +pos,POS-C020278,COc1nc(OCc2cccc(-c3ccccc3)c2C)ccc1CNCCN,train,8,0,1,492851 +pos,POS-C020279,COc1nc(OCc2cccc(-c3ccccc3)c2C)ccc1CNCCNC(C)=O,train,8,0,1,379489 +pos,POS-C020280,COc1nc2c(c(-c3ccco3)c1C#N)CCc1ccccc1-2,train,10,0,2,239404 +pos,POS-C020282,COc1nc2cc(Br)ccc2cc1Cc1ccccc1,train,5,0,1,158502 +pos,POS-C020284,COc1ncc(-c2ccc3c(Nc4cc(Oc5cc(F)cc(F)c5)cc(C(=O)O)c4)c(S(=O)(=O)NC4CC4)cnc3c2)c(OC)n1,train,4,0,1,408285 +pos,POS-C020285,COc1ncc(-c2ccc3ncc(Cl)c(=O)n3c2)cc1NS(=O)(=O)c1ccc(F)cc1F,train,4,0,1,273669 +pos,POS-C020286,COc1ncc(-c2ccc3nccc(-c4ccnnc4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F,train,5,0,1,494504 +pos,POS-C020288,COc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCC(C(C)(C)O)CC4)cc(F)cc23)cc1NS(C)(=O)=O,train,6,0,1,400509 +pos,POS-C020289,COc1ncc(-c2nc3c(n2C(C)C)[C@H](c2ccc(Cl)cc2)N(c2cc(Cl)cn(C)c2=O)C3=O)c(OC)n1,train,8,0,1,383968 +pos,POS-C020292,COc1ncc(C(=O)NC2CCCCNC2=O)cc1Cl,train,5,0,1,44906 +pos,POS-C020293,COc1ncc(C(=O)NCc2ccc(C(F)(F)F)cc2)cn1,train,5,0,1,57617 +pos,POS-C020294,COc1ncc(C(=O)NCc2cccc(Br)c2)cn1,train,5,0,1,37633 +pos,POS-C020295,COc1ncc(C(=O)NCc2ccccc2C(F)(F)F)cn1,train,8,0,1,57622 +pos,POS-C020296,COc1ncc(C)cc1NC(=O)N1CCC(O)(C(F)(F)F)CC1,train,8,0,1,71139 +pos,POS-C020297,COc1ncc(C)cc1NC(=O)N1C[C@@H](OC)C[C@@H]1c1nnc(C)o1,train,8,0,1,146846 +pos,POS-C020302,COc1ncc(Cn2cnc3sc(C)c(C)c3c2=O)c(C)n1,train,8,0,1,94060 +pos,POS-C020304,COc1ncc(NC(=O)NC2CC(C)(C)OC2(C)C)cc1C(N)=O,train,5,0,1,152960 +pos,POS-C020305,COc1ncc(NC(=O)Nc2cccc(C)c2)c(N(C)C)n1,train,5,0,1,103895 +pos,POS-C020306,COc1ncc(NC(=O)[C@H]2CC2(C)C)cc1C(N)=O,train,5,0,1,46978 +pos,POS-C020309,COc1ncc(NS(=O)(=O)Cc2cccc(Cl)c2)c(OC)n1,train,5,0,1,41255 +pos,POS-C020311,COc1ncc(NS(=O)(=O)c2c(C)cc(C)cc2C)cn1,train,8,0,1,69308 +pos,POS-C020312,COc1ncc(Nc2ncc([C@@H](C)N3CCN(S(C)(=O)=O)CC3)cc2-c2nc(C)nc(N)n2)cc1F,train,5,0,1,343001 +pos,POS-C020313,COc1ncc2cc(C(=O)Nc3cc(C(=O)NCc4cccc(Cl)c4)ccc3Cl)c(=O)[nH]c2n1,train,9,0,1,347794 +pos,POS-C020314,COc1ncc2cc3ccccc3nc2c1C#N,train,5,0,1,80786 +pos,POS-C020315,COc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCC(O)CC2)n1,train,8,0,1,284593 +pos,POS-C020317,COc1nccc(C(=O)N(Cc2cccs2)C(C)C)n1,train,8,0,1,68841 +pos,POS-C020319,COc1nccc(C(=O)N2CCCC2Cc2cccc(F)c2)n1,train,8,0,1,170946 +pos,POS-C020320,COc1nccc(C(=O)NCC(C)(C)N2CCN(C)CC2)n1,train,8,0,1,114467 +pos,POS-C020322,COc1nccc(C(=O)O)c1Cl,train,5,0,1,432811 +pos,POS-C020323,COc1nccc(N)n1,train,5,0,1,557251 +pos,POS-C020324,COc1nccc(N2CCC(CC(=O)NCCCN3CCC(C)CC3)CC2)n1,train,5,0,1,327373 +pos,POS-C020328,COc1ncccc1C(=O)N1C2CCC1CC(n1cc(C)cn1)C2,train,8,0,1,225549 +pos,POS-C020329,COc1ncccc1C(=O)N1CCC(C(=O)O)C1,train,5,0,1,26814 +pos,POS-C020330,COc1ncccc1C(=O)N1CCCC(COc2ccncc2)C1,train,8,0,1,221363 +pos,POS-C020332,COc1ncccc1C(=O)N1CCN(c2nccs2)C(=O)C1,train,5,0,1,62106 +pos,POS-C020335,COc1ncccc1C(=O)NCc1cn(-c2ccsc2)nn1,train,8,0,1,59764 +pos,POS-C020337,COc1ncccc1CN(C)C(=O)CCc1c(C)noc1C,train,8,0,1,145534 +pos,POS-C020338,COc1ncccc1CN(C)C(=O)CCc1nc2ccccc2[nH]1,train,8,0,1,218810 +pos,POS-C020339,COc1ncccc1CN(C)C(=O)COc1ccc(F)cc1,train,8,0,1,130542 +pos,POS-C020340,COc1ncccc1CN(C)C(=O)Cc1c(F)cccc1Cl,train,8,0,1,516608 +pos,POS-C020342,COc1ncccc1CN(C)C(=O)c1n[nH]c2c1CCCC2,train,8,0,1,519569 +pos,POS-C020343,COc1ncccc1CN(C)C(=O)c1nccc2ccccc12,train,8,0,1,207004 +pos,POS-C020344,COc1ncccc1CN(C)S(=O)(=O)Cc1ccccc1,train,8,0,1,99350 +pos,POS-C020345,COc1ncccc1CN(C)S(=O)(=O)c1ccccc1F,train,5,0,1,63781 +pos,POS-C020346,COc1ncccc1CNC(=O)CC1CCN(C(C)=O)CC1,train,5,0,1,150715 +pos,POS-C020347,COc1ncccc1CNC(=O)CCc1c(C)nn(C)c1C,train,8,0,1,149118 +pos,POS-C020348,COc1ncccc1CNC(=O)COc1ccc(F)c(F)c1,train,8,0,1,87259 +pos,POS-C020351,COc1ncccc1N(C)C(=O)c1cc2n(n1)CCCO2,train,8,0,1,67208 +pos,POS-C020352,COc1ncccc1N1C(=O)N2CCC[C@@]2(C)C1=O,train,8,0,1,43533 +pos,POS-C020353,COc1ncccc1NC(=O)C(Cc1ccccc1)n1cnnn1,train,5,0,1,516950 +pos,POS-C020355,COc1ncccc1NC(=O)CC1(n2cccc2)CCOCC1,train,24,0,1,183491 +pos,POS-C020357,COc1ncccc1NC(=O)N1CCN(c2ccccn2)CC1,train,5,0,1,139925 +pos,POS-C020358,COc1ncccc1NS(=O)(=O)c1cc(F)ccc1OC(C)C,train,8,0,1,95765 +pos,POS-C020359,COc1nccnc1N(C)CC1CCN(C2CCN(CC(F)(F)F)C2=O)CC1,train,3,0,1,234621 +pos,POS-C020360,COc1nccnc1N(C)CC1CCN(Cc2nc3c(s2)CCC3)CC1,train,8,0,1,270735 +pos,POS-C020361,COc1nccnc1N(C)CC1CCN(Cc2ncon2)CC1,train,8,0,1,460273 +pos,POS-C020362,COc1nccnc1N(C)CC1CCN(S(=O)(=O)C2CC2)CC1,train,8,0,1,113946 +pos,POS-C020364,COc1nccnc1N1CCC(N(C)C(=O)Cc2cccnc2)C1,train,8,0,1,184662 +pos,POS-C020366,COc1nccnc1N1CCCC(NS(=O)(=O)C2CC2)C1,train,8,0,1,51651 +pos,POS-C020367,COc1nccnc1N1CCN(c2nsc3ccccc23)CC1,train,8,0,1,132185 +pos,POS-C020369,COc1nccnc1NC1CCN(C(=O)NC2CCCC2)CC1,train,8,0,1,153835 +pos,POS-C020371,COc1nccnc1NS(=O)(=O)c1ccc(N)cc1,train,13,0,1,13699 +pos,POS-C020374,COc1nccnc1OC1CCCN(C(=O)Cc2cccnc2)C1,train,8,0,1,469547 +pos,POS-C020375,COc1nccnc1OC1CCCN(C(=O)c2cccn(C)c2=O)C1,train,8,0,1,181300 +pos,POS-C020376,COc1nccnc1OC1CCN(C(=O)C2CC(=O)N(C)C2)C1,train,7,0,1,106846 +pos,POS-C020377,COc1nccnc1OC1CCN(C(=O)CCC2CCCC2)C1,train,8,0,1,194551 +pos,POS-C020378,COc1nccnc1OC1CCN(C(=O)Cc2ccsc2)C1,train,8,0,1,96830 +pos,POS-C020379,COc1nccnc1OC1CCN(C(=O)Nc2cccs2)C1,train,5,0,1,67346 +pos,POS-C020381,COc1ncnc(Cn2cc(C(=O)NCCO)c3ncc(C)cc32)c1C,train,8,0,1,222337 +pos,POS-C020384,COc1ncnc(OC)c1C(=O)N1CCC(Cc2ccccc2)CC1,train,8,0,1,262034 +pos,POS-C020385,COc1ncnc2c(Br)cn(COCc3ccccc3)c12,train,16,0,2,86570 +pos,POS-C020386,COc1nn(C)cc1-c1nnc(SCc2ccccn2)n1C,train,8,0,1,67588 +pos,POS-C020387,COc1nn(C)cc1C(=O)N(CCN1CCOCC1)c1nc2c(C)cc(Cl)cc2s1,train,8,0,1,291752 +pos,POS-C020388,COc1nn(C)cc1C(=O)N(Cc1ccco1)Cc1nn(C)c2c1CCC2,train,8,0,1,263040 +pos,POS-C020389,COc1nn(C)cc1C(=O)N1CCC(C(=O)N2CCCC(C)C2)CC1,train,8,0,1,236974 +pos,POS-C020390,COc1nn(C)cc1C(=O)N1CCC(C(=O)N2CCCC2)CC1,train,8,0,1,464787 +pos,POS-C020391,COc1nn(C)cc1C(=O)N1CCC(Oc2cccnn2)C1,train,8,0,1,510416 +pos,POS-C020392,COc1nn(C)cc1C(=O)N1CCC(c2ccc3cc(-c4cncnc4)cnc3n2)CC1,train,5,0,1,352907 +pos,POS-C020393,COc1nn(C)cc1C(=O)N1CCCC(Oc2ccncn2)C1,train,5,0,1,104055 +pos,POS-C020395,COc1nn(C)cc1C(=O)N1CCN(CC(C)O)CC1,train,8,0,1,53077 +pos,POS-C020396,COc1nn(C)cc1C(=O)N1CCN(Cc2ccccc2)CC1,train,8,0,1,188069 +pos,POS-C020397,COc1nn(C)cc1C(=O)N1CCN(c2ccccc2Cl)CC1,train,8,0,1,137065 +pos,POS-C020399,COc1nn(C)cc1C(=O)NCC(=O)NCCc1cccs1,train,5,0,1,72480 +pos,POS-C020401,COc1nn(C)cc1C(=O)NCC(=O)NCc1cccnc1,train,5,0,1,510385 +pos,POS-C020402,COc1nn(C)cc1C(=O)NCC(=O)Nc1cccc(C)c1C,train,5,0,1,143796 +pos,POS-C020405,COc1nn(C)cc1C(=O)NCC1(c2ccccc2)CCOCC1,train,8,0,1,228499 +pos,POS-C020407,COc1nn(C)cc1C(=O)NCCn1cc(-c2ccco2)cn1,train,8,0,1,97432 +pos,POS-C020408,COc1nn(C)cc1C(=O)NCCn1nc(C)c(-c2cccs2)c1C,train,8,0,1,184856 +pos,POS-C020409,COc1nn(C)cc1C(=O)NCc1ccc(-c2ccco2)o1,train,5,0,1,90910 +pos,POS-C020412,COc1nn(C)cc1NC(=O)N1CCC(Cc2ccccc2)C1,train,8,0,1,187775 +pos,POS-C020416,COc1nsc(CNCC(CO)CC2CC2)c1Br,train,8,0,1,31903 +pos,POS-C020417,COc1nsc(OC)c1C(=O)O,train,5,0,1,430300 +pos,POS-C020419,COc1nscc1CN(C)c1nccc(CO)n1,train,8,0,1,15991 +pos,POS-C020420,COc1nscc1CN(C)c1ncncc1Cl,train,8,0,1,1192 +pos,POS-C020423,CP(C)(=O)c1ccc(C(=O)O)s1,train,16,0,1,434711 +pos,POS-C020424,CP(C)(=O)c1csc(C(=O)O)c1,train,8,0,1,434698 +pos,POS-C020425,CS(=O)(=O)C1CCCN(C(=O)Cc2ccc(O)cc2)CC1,train,5,0,1,109599 +pos,POS-C020426,CS(=O)(=O)C1CCCN(C(=O)NCCC2CCOCC2)CC1,train,5,0,1,115209 +pos,POS-C020427,CS(=O)(=O)C1CCCN(C(=O)c2ccc3[nH]c(=O)[nH]c3c2)CC1,train,8,0,1,103429 +pos,POS-C020428,CS(=O)(=O)C1CCCN(C(=O)c2ccc3cc[nH]c3c2)C1,train,5,0,1,99215 +pos,POS-C020429,CS(=O)(=O)C1CCCN(C(=O)c2cccc3cccnc23)CC1,train,5,0,1,180095 +pos,POS-C020430,CS(=O)(=O)C1CCCN(C(=O)c2cnn(-c3ccccc3)c2)CC1,train,5,0,1,183643 +pos,POS-C020434,CS(=O)(=O)C1CCN(C(=O)Cc2ccccc2Cl)C1,train,5,0,1,507727 +pos,POS-C020435,CS(=O)(=O)C1CCN(C(=O)Cc2coc3cc4c(cc23)CCC4)C1,train,5,0,1,223046 +pos,POS-C020436,CS(=O)(=O)C1CCN(C(=O)Cc2noc3ccccc23)C1,train,5,0,1,66737 +pos,POS-C020437,CS(=O)(=O)C1CCN(C(=O)Cn2c(=O)[nH]c3ccccc32)C1,train,5,0,1,69414 +pos,POS-C020438,CS(=O)(=O)C1CCN(C(=O)Cn2cc(-c3ccccc3)nn2)C1,train,5,0,1,100861 +pos,POS-C020440,CS(=O)(=O)C1CCN(C(=O)c2ccc3sccc3c2)C1,train,5,0,1,64904 +pos,POS-C020441,CS(=O)(=O)C1CCN(C(=O)c2ccccc2-n2cnnn2)C1,train,5,0,1,43871 +pos,POS-C020442,CS(=O)(=O)C1CCN(C(=O)c2cccnc2N2CCCC2)C1,train,8,0,1,108677 +pos,POS-C020445,CS(=O)(=O)C1CCN(C(=O)c2ncsc2-c2ccccc2)C1,train,5,0,1,93603 +pos,POS-C020446,CS(=O)(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CCCO3)C1,train,5,0,1,74883 +pos,POS-C020448,CS(=O)(=O)CC(=O)N1CCCC1CN1CCCCC1,train,5,0,1,53590 +pos,POS-C020449,CS(=O)(=O)CC(=O)NCc1ccc(-n2cnc3ccccc32)cc1,train,8,0,1,167882 +pos,POS-C020450,CS(=O)(=O)CC1(C(=O)NC2CCCC2)COC1,train,5,0,1,18927 +pos,POS-C020451,CS(=O)(=O)CC1CCCN(C(=O)C2CC(=O)N(c3cccc(F)c3)C2)C1,train,5,0,1,227086 +pos,POS-C020452,CS(=O)(=O)CC1CCCN(C(=O)NC2CC2)C1,train,5,0,1,19059 +pos,POS-C020453,CS(=O)(=O)CC1CCN(C(=O)c2cn(-c3cccc(Cl)c3)cn2)CC1,train,5,0,1,468997 +pos,POS-C020454,CS(=O)(=O)CCC(=O)N1CCC(CCc2ccccc2)CC1,train,8,0,1,471331 +pos,POS-C020455,CS(=O)(=O)CCC(=O)Nc1ccc(-n2cnc3ccccc32)cc1,train,5,0,1,167903 +pos,POS-C020456,CS(=O)(=O)CCC(N)c1nc(-c2ccc(Cl)cc2)no1,train,8,0,1,449729 +pos,POS-C020457,CS(=O)(=O)CCC(N)c1nc(-c2ccccc2F)no1,train,5,0,1,26582 +pos,POS-C020458,CS(=O)(=O)CCC(N)c1nc(-c2ccco2)no1,train,5,0,1,502863 +pos,POS-C020460,CS(=O)(=O)CCCn1c(Cn2c(=O)n(CC(F)(F)F)c3ccncc32)cc2cc(Cl)ccc21,train,8,0,1,307767 +pos,POS-C020461,CS(=O)(=O)CCNC(=O)Nc1cc(-c2ccccc2)ns1,train,5,0,1,507557 +pos,POS-C020462,CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1,train,32,0,1,401761 +pos,POS-C020464,CS(=O)(=O)CCc1ccc(NC(=O)C2(C(=O)O)CCCC2)cc1,train,5,0,1,520440 +pos,POS-C020468,CS(=O)(=O)N(CC(=O)N1CCCCCC1)c1ccc(Cl)c(C(F)(F)F)c1,train,8,0,1,141162 +pos,POS-C020469,CS(=O)(=O)N(CC(=O)NC1CCCCC1)c1ccc2c3c(cccc13)CC2,train,5,0,1,321731 +pos,POS-C020470,CS(=O)(=O)N(CC(=O)NCCSCc1cccc(Cl)c1)c1ccc(F)cc1,train,5,0,1,529932 +pos,POS-C020471,CS(=O)(=O)N(CC(=O)Nc1ccc(Oc2ccccc2)cc1)c1ccccc1F,train,8,0,1,541486 +pos,POS-C020473,CS(=O)(=O)N(CC(=O)Nc1cccnc1)c1cccc(F)c1,train,8,0,1,61312 +pos,POS-C020475,CS(=O)(=O)N(Cc1ccccc1)c1ccccc1C(=O)Nc1ccccc1C(=O)N1CCOCC1,train,5,0,1,385840 +pos,POS-C020476,CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)NC2CC3CCC2C3)cc1,train,8,0,1,490544 +pos,POS-C020477,CS(=O)(=O)N1C2CCC1CC(NC(=O)Cn1ccc3ccccc31)C2,train,5,0,1,228604 +pos,POS-C020478,CS(=O)(=O)N1CCC(C(=O)N2CC3CN(c4nccc(C(F)(F)F)n4)CC3C2)CC1,train,8,0,1,230397 +pos,POS-C020479,CS(=O)(=O)N1CCC(C(=O)N2CCC(COc3ccncc3Cl)CC2)CC1,train,8,0,1,234578 +pos,POS-C020480,CS(=O)(=O)N1CCC(C(=O)N2CCCC(Oc3cnccn3)C2)CC1,train,5,0,1,153000 +pos,POS-C020481,CS(=O)(=O)N1CCC(C(=O)N2CCN(CC(O)c3cccs3)CC2)CC1,train,8,0,1,196640 +pos,POS-C020482,CS(=O)(=O)N1CCC(C(=O)NC2(c3ccccc3)CC2)CC1,train,5,0,1,148402 +pos,POS-C020483,CS(=O)(=O)N1CCC(C(=O)NCC(c2ccco2)c2ccco2)CC1,train,5,0,1,187313 +pos,POS-C020484,CS(=O)(=O)N1CCC(CNC(=O)CCC2CCCC2)CC1,train,8,0,1,515435 +pos,POS-C020486,CS(=O)(=O)N1CCC(CNc2nc3ccccc3o2)CC1,train,13,0,1,73737 +pos,POS-C020489,CS(=O)(=O)N1CCC(CNc2ncnc3cnccc23)CC1,train,8,0,1,74097 +pos,POS-C020490,CS(=O)(=O)N1CCC(Cc2nc(-c3nccc4c3CCCC4)no2)CC1,train,5,0,1,231904 +pos,POS-C020491,CS(=O)(=O)N1CCC(NC(=O)c2[nH]ncc2NC(=O)c2c(Cl)cccc2Cl)CC1,train,5,0,1,173854 +pos,POS-C020493,CS(=O)(=O)N1CCC(c2nnc3sc(-c4ccc(-c5ccc(Cl)cc5Cl)o4)nn23)CC1,train,2,0,1,242610 +pos,POS-C020494,CS(=O)(=O)N1CCCC(NC(=O)c2cc3ccccc3[nH]2)C1,train,8,0,1,459222 +pos,POS-C020495,CS(=O)(=O)N1CCCC(NC(=O)c2cccc(Cl)c2)C1,train,5,0,1,46548 +pos,POS-C020496,CS(=O)(=O)N1CCCC(NC2CCC23CCCC3)C1,train,8,0,1,79850 +pos,POS-C020497,CS(=O)(=O)N1CCCC(c2nnc3sc(CSc4ccc(Cl)cc4)nn23)C1,train,5,0,1,133590 +pos,POS-C020498,CS(=O)(=O)N1CCCC1C(=O)Nc1nc2c(s1)CCCC2,train,8,0,1,50359 +pos,POS-C020499,CS(=O)(=O)N1CCCC1C(=O)Nc1nc2cc3c(cc2s1)OCO3,train,8,0,1,64444 +pos,POS-C020501,CS(=O)(=O)N1CCCCC1C(=O)N1CCC(C2CCOCC2)C1,train,8,0,1,154911 +pos,POS-C020503,CS(=O)(=O)N1CCCN(C(=O)c2ccc(F)cc2)CC1,train,8,0,1,46765 +pos,POS-C020506,CS(=O)(=O)N1CCC[C@@H]1CNC(=O)C1CCC(c2ccccc2)CC1,train,8,0,1,271292 +pos,POS-C020507,CS(=O)(=O)N1CCC[C@@H]1CNC(=O)NCC1(N)C2CC3CC(C2)CC1C3,train,5,0,1,238104 +pos,POS-C020508,CS(=O)(=O)N1CCCc2cc(C(=O)Nc3ccc(Cc4ccncc4)cc3)ccc21,train,7,0,1,352350 +pos,POS-C020510,CS(=O)(=O)N1CCN(C(=O)C2(c3cccc(Br)c3)CC2)Cc2ccccc21,train,5,0,1,482515 +pos,POS-C020511,CS(=O)(=O)N1CCN(C(=O)Cn2c(=O)cnc3ccccc32)CC1,train,5,0,1,101085 +pos,POS-C020512,CS(=O)(=O)N1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)c2cccnc2)CC1,train,8,0,1,539976 +pos,POS-C020513,CS(=O)(=O)N1CCN(C(=O)c2cccc3cc[nH]c23)CC1,train,5,0,1,69081 +pos,POS-C020514,CS(=O)(=O)N1CCN(CCOc2cccc(C(=O)O)c2)CC1,train,8,0,1,75601 +pos,POS-C020515,CS(=O)(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1,train,12,0,1,357261 +pos,POS-C020516,CS(=O)(=O)N1CCN(Cc2cn3cc(-c4cnc(N)nc4)nc(N4CCOCC4)c3n2)CC1,train,5,0,1,298386 +pos,POS-C020517,CS(=O)(=O)N1CCN(c2ccc3cc(Cl)ccc3n2)CC1,train,5,0,1,509879 +pos,POS-C020518,CS(=O)(=O)N1CCN(c2ccccc2NC(=O)CSc2nc(-c3ccccc3)cs2)CC1,train,8,0,1,338259 +pos,POS-C020519,CS(=O)(=O)N1CCN(c2nc(-c3ccc(Cl)cc3Cl)cs2)CC1,train,5,0,1,62831 +pos,POS-C020520,CS(=O)(=O)N1CCN(c2nc(C3CCCCC3)ns2)CC1,train,8,0,1,53064 +pos,POS-C020521,CS(=O)(=O)N1CCc2c(-c3cnc(N)nc3)nc(N3CCOCC3)nc21,train,18,0,1,104487 +pos,POS-C020522,CS(=O)(=O)N1CCc2cc(C(=O)N3CCCC(C(=O)O)C3)ccc21,train,5,0,1,143141 +pos,POS-C020524,CS(=O)(=O)N1N=C(c2ccco2)CC1c1cn(-c2ccccc2)nc1-c1cccs1,train,8,0,1,305752 +pos,POS-C020525,CS(=O)(=O)NC(=O)CCNC(=O)CCc1nc(-c2ccsc2)no1,train,5,0,1,46185 +pos,POS-C020526,CS(=O)(=O)NC(=O)CSc1ccncc1-c1cccnc1,train,10,0,2,40471 +pos,POS-C020527,CS(=O)(=O)NC1CC(Nc2nc(-c3cccnc3)nc3c2CCC3)C1,train,8,0,1,184840 +pos,POS-C020528,CS(=O)(=O)NC1CC(Nc2ncnc3[nH]ccc23)C1,train,5,0,1,16633 +pos,POS-C020530,CS(=O)(=O)NCC1CCCCN1C(=O)N1CCc2ccccc21,train,8,0,1,150856 +pos,POS-C020531,CS(=O)(=O)NCC1CCCCN1C(=O)NCC1(N2CCSCC2)CCCC1,train,8,0,1,238376 +pos,POS-C020532,CS(=O)(=O)NCC1CCCCN1C(=O)NCCc1ccc(Cl)cc1,train,5,0,1,464342 +pos,POS-C020534,CS(=O)(=O)NCCn1cc(C(O)c2ccccc2)nn1,train,5,0,1,29791 +pos,POS-C020535,CS(=O)(=O)NCCn1nc(-c2cnccn2)cc1C1CC1,train,10,0,2,47462 +pos,POS-C020536,CS(=O)(=O)NCCn1nc(C2CC2)n(-c2ccccc2)c1=O,train,5,0,1,72451 +pos,POS-C020538,CS(=O)(=O)NCc1cn(-c2ccccc2Br)nn1,train,5,0,1,1083 +pos,POS-C020539,CS(=O)(=O)N[C@@H]1CC(Cn2ccnc2-c2ccccc2)C[C@H]1O,train,8,0,1,145728 +pos,POS-C020540,CS(=O)(=O)Nc1cc(-c2ccc3ncnc(Nc4ccc(F)c(Cl)c4)c3c2)cnc1Cl,train,5,0,1,273919 +pos,POS-C020541,CS(=O)(=O)Nc1cc(C(=O)N2CCOCC23CC3)ccc1F,train,5,0,1,454537 +pos,POS-C020542,CS(=O)(=O)Nc1cc2occ(NC=O)c(=O)c2cc1Oc1ccccc1,train,5,0,1,159857 +pos,POS-C020543,CS(=O)(=O)Nc1ccc(-c2coc3cc(OCc4cccc(C(=O)O)c4)ccc3c2=O)cc1,train,5,0,1,362128 +pos,POS-C020544,CS(=O)(=O)Nc1ccc(-c2csc(Cc3ccc(F)cc3)n2)cc1,train,5,0,1,161874 +pos,POS-C020545,CS(=O)(=O)Nc1ccc(-c2nc(Cc3cccnc3)no2)cc1,train,8,0,1,88470 +pos,POS-C020546,CS(=O)(=O)Nc1ccc(C(=O)NCC2(O)CCC2)cc1,train,5,0,1,49048 +pos,POS-C020547,CS(=O)(=O)Nc1ccc(CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1,train,5,0,1,285106 +pos,POS-C020549,CS(=O)(=O)Nc1ccc2ncn(Cc3ccccc3)c(=O)c2c1,train,8,0,1,516465 +pos,POS-C020550,CS(=O)(=O)Nc1ccc2oc3c(OC(F)F)ccc(C(=O)Nc4c(Cl)cncc4Cl)c3c2c1,train,8,0,1,273653 +pos,POS-C020551,CS(=O)(=O)Nc1cccc2c1CCN(C(=O)NCC1CCC1)C2,train,5,0,1,150872 +pos,POS-C020552,CS(=O)(=O)Nc1nnc(NC(=O)C2CCCC(F)(F)C2)s1,train,8,0,1,502876 +pos,POS-C020553,CS(=O)(=O)Oc1ccc2c(NC(N)=O)c(C(=O)c3ccc(Cl)cc3Cl)oc2c1,train,5,0,1,521521 +pos,POS-C020554,CS(=O)(=O)c1cc(C(=O)NC2CC2)ccc1Cl,train,5,0,1,12670 +pos,POS-C020555,CS(=O)(=O)c1cc(C(=O)NCC(=O)N2CCCC2)cs1,train,5,0,1,29576 +pos,POS-C020556,CS(=O)(=O)c1cc(C2(NC(=O)c3cncc4c3cnn4-c3ccc(F)cc3)CC2)ccn1,train,8,0,1,329254 +pos,POS-C020557,CS(=O)(=O)c1cc(CNC(=O)C2(O)CCCC2)cc(C(F)(F)F)c1,train,5,0,1,98760 +pos,POS-C020558,CS(=O)(=O)c1cc(CNC(=O)c2cncc3c2cnn3-c2ccc(F)cc2)ccn1,train,4,0,1,275398 +pos,POS-C020559,CS(=O)(=O)c1cc(F)cc2c3c(n(Cc4ccc(Cl)cc4)c12)C(CC(=O)O)CC3,train,5,0,1,306300 +pos,POS-C020560,CS(=O)(=O)c1cc(F)cc2c3c(n(Cc4ccc(Cl)cc4)c12)[C@@H](CC(=O)O)CC3,train,10,0,1,306243 +pos,POS-C020561,CS(=O)(=O)c1cc(NC(=O)CC2C=CCC2)cc(C(=O)O)c1,train,5,0,1,458540 +pos,POS-C020562,CS(=O)(=O)c1cc(NC(=O)c2ccc(Cn3cccn3)cc2)cc(C(=O)O)c1,train,5,0,1,243813 +pos,POS-C020563,CS(=O)(=O)c1ccc(-c2cnc(N)c(C(=O)Nc3ccccc3)n2)cc1,train,3,0,1,204859 +pos,POS-C020564,CS(=O)(=O)c1ccc(-c2nnc(/C=C/c3nnc(-c4ccc(C#N)cc4)o3)n2-c2ccccc2Cl)nc1,train,6,0,1,494478 +pos,POS-C020567,CS(=O)(=O)c1ccc(C(=O)C2=C(Sc3ccccc3)C3CCC(C3)C2=O)c(Cl)c1,train,5,0,1,330080 +pos,POS-C020568,CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(Cl)c1,train,5,0,1,509281 +pos,POS-C020569,CS(=O)(=O)c1ccc(C(=O)N2CCOCC23CC3)cc1,train,5,0,1,70488 +pos,POS-C020570,CS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)c(Cl)c1,train,6,0,1,477618 +pos,POS-C020572,CS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccsc2)C2CC2)cc1,train,8,0,1,222819 +pos,POS-C020573,CS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccsc2)Cc2ccco2)cc1,train,5,0,1,285948 +pos,POS-C020575,CS(=O)(=O)c1ccc(CCC(=O)N2CCCN(C3CCSC3)CC2)cc1,train,5,0,1,271328 +pos,POS-C020576,CS(=O)(=O)c1ccc(CCC(=O)NCC2(c3cccs3)CCCC2)cc1,train,8,0,1,296025 +pos,POS-C020577,CS(=O)(=O)c1ccc(CNC(=O)C2(C(=O)O)CC=CCC2)s1,train,5,0,1,510445 +pos,POS-C020578,CS(=O)(=O)c1ccc(CNC(=O)N2CCC(C3CCOCC3)CC2)cc1,train,8,0,1,271347 +pos,POS-C020581,CS(=O)(=O)c1ccc(N2CCN(C3CC3)C(=O)C2)nc1,train,5,0,1,47087 +pos,POS-C020582,CS(=O)(=O)c1ccc(N2CCN(Cc3cccs3)CC2)nc1,train,8,0,1,514183 +pos,POS-C020583,CS(=O)(=O)c1ccc(NC(=O)N2CCCC(CC(=O)O)C2)cc1,train,5,0,1,106219 +pos,POS-C020586,CS(=O)(=O)c1ccc(NCC2(O)CCCC2)nc1,train,5,0,1,31344 +pos,POS-C020587,CS(=O)(=O)c1ccc(NCc2ccc(C(N)=O)cc2)cc1,train,5,0,1,93396 +pos,POS-C020588,CS(=O)(=O)c1ccc(Nc2nc(-c3ccoc3)cs2)cc1,train,8,0,1,58112 +pos,POS-C020589,CS(=O)(=O)c1ccc([C@@H](CC2CCCC2)C(=O)Nc2nccs2)cc1,train,8,0,1,530855 +pos,POS-C020591,CS(=O)(=O)c1ccc2c(c1)sc1nc(-c3ccc(Cl)cc3)cn12,train,6,0,1,460677 +pos,POS-C020594,CS(=O)(=O)c1ccc2ncnc(N3CC4(CCOCC4)C3C3CC3)c2c1,train,8,0,1,262360 +pos,POS-C020597,CS(=O)(=O)c1cccc(C(=O)OC2CN(c3nc4ccccc4s3)C2)c1,train,8,0,1,204542 +pos,POS-C020600,CS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1,train,10,0,1,401647 +pos,POS-C020601,CS(=O)(=O)c1cccc(NC(=O)N(Cc2ccc(C(=O)Nc3nn[nH]n3)cc2)c2ccc(C3CCCCC3)cc2)c1,train,8,0,1,402722 +pos,POS-C020602,CS(=O)(=O)c1cccc(NC(=O)N2CCC(c3cccc4ccccc34)CC2)c1,train,5,0,1,353458 +pos,POS-C020603,CS(=O)(=O)c1cccc(OCc2cn(C3CCNCC3)nn2)c1,train,5,0,1,106713 +pos,POS-C020604,CS(=O)(=O)c1cccc2sc(N3CCCC(O)C3)nc12,train,8,0,1,45555 +pos,POS-C020606,CS(=O)(=O)c1ccccc1CC(=O)NC1CC1,train,5,0,1,28422 +pos,POS-C020607,CS(=O)(=O)c1ccccc1CCNC(=O)[C@]12CCC[C@H]1NCC2,train,8,0,1,192716 +pos,POS-C020608,CS(=O)(=O)c1ccccc1Cn1cc(C2CC2)nn1,train,8,0,1,43465 +pos,POS-C020609,CS(=O)(=O)c1ccccc1N1CCCC1c1cccnc1,train,8,0,1,134583 +pos,POS-C020611,CS(=O)(=O)c1cnn(CC(=O)NCC2CCCO2)c1,train,5,0,1,18007 +pos,POS-C020612,CS(=O)(=O)c1csc(C(=O)N2CCC(NC(=O)c3ccccc3)CC2)c1,train,5,0,1,218029 +pos,POS-C020613,CS(=O)(=O)c1nc(-c2cc3c(c(S(C)(=O)=O)n2)CCCCC3)cc2c1CCCCC2,train,4,0,1,343160 +pos,POS-C020615,CS(=O)(=O)c1nc2cc(I)c(Cl)cc2[nH]1,train,5,0,1,437272 +pos,POS-C020616,CS(=O)(=O)c1sccc1-c1noc(C2(C#N)CCCCC2)n1,train,5,0,1,64194 +pos,POS-C020617,CS(=O)(=O)n1cc2c(n1)CN([C@H]1CO[C@H](c3cc(F)ccc3F)[C@@H](N)C1)C2,train,10,0,1,178985 +pos,POS-C020618,CS(=O)(=O)n1nc(-c2ccc(Cl)cc2)nc1SCc1ccccc1,train,5,0,1,120022 +pos,POS-C020619,CS/C=C/C(=O)NCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,train,5,0,1,450804 +pos,POS-C020620,CS/C=C/C(=O)O[C@@H]1CCC2=CC(=O)C(=C(C)C)C[C@]2(C)[C@H]1C,train,5,0,1,269795 +pos,POS-C020623,CSC1(CNC(=O)[C@H]2OCCO[C@H]2c2ccccc2)CCOCC1,train,8,0,1,234350 +pos,POS-C020625,CSC1=NC2(CCCCC2)C2=C(CCCC2)N1,train,8,0,1,511492 +pos,POS-C020627,CSC1=N[S@@+]([O-])c2ccccc2N1,train,16,0,1,438423 +pos,POS-C020629,CSC1CC2CCC(C1)N2C(=O)Nc1ccc2c(c1)OCO2,train,8,0,1,142658 +pos,POS-C020630,CSCC(C)(C)C(=O)N1CC(=O)Nc2ccccc2C1,train,5,0,1,105717 +pos,POS-C020632,CSCC(C)C(=O)N1CCOCC1CC(=O)O,train,5,0,1,18932 +pos,POS-C020636,CSCC1CCCN1C(=O)c1ncnc2sccc12,train,8,0,1,43764 +pos,POS-C020637,CSCC1CN(/N=C/c2ccc([N+](=O)[O-])o2)C(=O)O1,train,10,0,1,1563 +pos,POS-C020638,CSCC1OC(n2cnc3c(=O)nc[nH]c32)C(O)C1O,train,8,0,1,448106 +pos,POS-C020640,CSCCC(C(=O)N1CCCCC1)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O,train,5,0,1,215950 +pos,POS-C020642,CSCCC(C(=O)Nc1ccc2c(ccn2C)c1)n1cccc1,train,8,0,1,221822 +pos,POS-C020645,CSCCC(C(=O)Nc1nnc(C2CCCO2)s1)n1cccc1,train,5,0,1,106567 +pos,POS-C020646,CSCCC(CO)NC(=O)c1cc(-c2ccccn2)n[nH]1,train,10,0,1,72144 +pos,POS-C020649,CSCCC(NC(=O)CCNC(=O)c1ccc(Cl)cc1)C(=O)O,train,5,0,1,102013 +pos,POS-C020650,CSCCC(NC(=O)CCNC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O,train,5,0,1,103512 +pos,POS-C020653,CSCCC(NC(=O)NCCc1ccccc1)c1nc2ccccc2[nH]1,train,8,0,1,540017 +pos,POS-C020654,CSCCC(NC(=O)OCc1ccccc1)C(=O)NC(C)C(=O)O,train,5,0,1,148774 +pos,POS-C020655,CSCCC(NC(=O)c1c[nH]c2ccccc12)c1nnc2ccccn12,train,5,0,1,479333 +pos,POS-C020656,CSCCC(NC(=O)c1ccc(C)cc1)C(=O)O,train,5,0,1,47752 +pos,POS-C020658,CSCCC(NC(C)=O)C(=O)N1CCCC(Oc2ccc(C)nn2)C1,train,8,0,1,526771 +pos,POS-C020659,CSCCC(NC(C)=O)C(=O)O,train,5,0,1,431893 +pos,POS-C020660,CSCCC(NCc1ccc(-c2ccccc2)o1)C(=O)O,train,5,0,1,140764 +pos,POS-C020661,CSCCC(O)CNC(=O)c1ccc(-c2ccsc2)cc1,train,8,0,1,463098 +pos,POS-C020663,CSCCNc1cnn(-c2nc3ccccc3[nH]2)c(=O)c1Cl,train,8,0,1,60553 +pos,POS-C020665,CSCC[C@@H](CO)NC(=O)c1c[nH]c2c(C(C)C)cccc2c1=O,train,8,0,1,230922 +pos,POS-C020666,CSCC[C@@H](CO)NC(=O)c1ccc2[nH]c3c(c2c1)CCCC3,train,5,0,1,531382 +pos,POS-C020671,CSCC[C@@H](NC(=O)c1cc2ccccc2o1)C(=O)N1CCN(Cc2ccccc2)CC1,train,8,0,1,379556 +pos,POS-C020672,CSCC[C@H](N)C(=O)N[C@@]1(C(=O)O)CS(=O)(=O)[C@H]2[C@H](C(=O)O)[C@H]21,train,5,0,1,31520 +pos,POS-C020673,CSCC[C@H](N)C(=O)O,train,13,0,1,426855 +pos,POS-C020674,CSCC[C@H](NC(=O)C(C)c1ccc(-c2ccccc2)c(F)c1)C(=O)O,train,5,0,1,286692 +pos,POS-C020675,CSCC[C@H](NC(=O)CCCn1c(=O)[nH]c2ccccc2c1=O)C(=O)O,train,5,0,1,525670 +pos,POS-C020676,CSCC[C@H](NC(=O)CCn1cc(C(C)=O)c2ccccc21)C(=O)O,train,5,0,1,224887 +pos,POS-C020677,CSCC[C@H](NC(=O)CCn1ccc2ccc(OCc3ccccc3)cc21)C(=O)O,train,8,0,1,547336 +pos,POS-C020678,CSCC[C@H](NC(=O)COc1ccc2c(C)c(Cc3ccccc3)c(=O)oc2c1)C(=O)O,train,5,0,1,366890 +pos,POS-C020679,CSCC[C@H](NC(=O)Cc1c(C)[nH]c2ccccc12)C(=O)O,train,5,0,1,142552 +pos,POS-C020680,CSCC[C@H](NC(=O)Cc1ccc2c(c1)CCC(C)(C)O2)C(=O)O,train,5,0,1,234371 +pos,POS-C020681,CSCC[C@H](NC(=O)Cc1csc(-c2ccc(C(C)C)cc2)n1)C(=O)O,train,5,0,1,264305 +pos,POS-C020682,CSCC[C@H](NC(=O)Cn1c(-c2ccccc2)cc2ccccc21)C(=O)O,train,5,0,1,313210 +pos,POS-C020683,CSCC[C@H](NC(=O)Cn1cc(C(C)=O)c2ccccc21)C(=O)O,train,5,0,1,180442 +pos,POS-C020684,CSCC[C@H](NC(=O)Cn1ccc2cc(OCc3ccccc3)ccc21)C(=O)O,train,5,0,1,545409 +pos,POS-C020685,CSCC[C@H](NC(=O)Cn1ccc2ccc(OCc3ccccc3)cc21)C(=O)O,train,8,0,1,545401 +pos,POS-C020686,CSCC[C@H](NC(=O)Cn1nc2c(cc1=O)CCCC2)C(=O)O,train,5,0,1,108836 +pos,POS-C020687,CSCC[C@H](NC(=O)N1CC(C)CC(C)C1)C(=O)O,train,5,0,1,53600 +pos,POS-C020689,CSCC[C@H](NC(=O)N1c2ccccc2NC(=O)[C@@H]1C(C)C)C(=O)O,train,5,0,1,190570 +pos,POS-C020690,CSCC[C@H](NC(=O)NCCc1c[nH]c2ccccc12)C(=O)O,train,5,0,1,145772 +pos,POS-C020692,CSCC[C@H](NC(=O)[C@H](C)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O,train,5,0,1,139622 +pos,POS-C020694,CSCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O,train,5,0,1,424468 +pos,POS-C020695,CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O,train,8,0,1,395642 +pos,POS-C020696,CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCC(=O)N1)C(C)C)C(N)=O,train,8,0,1,425212 +pos,POS-C020697,CSCC[C@H](NC(=O)c1cc(-c2ccccn2)nc2ccccc12)C(=O)O,train,8,0,1,280371 +pos,POS-C020698,CSCC[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)O,train,5,0,1,66617 +pos,POS-C020700,CSCC[C@H](NC(=O)c1ccc2c(ccn2C)c1)C(=O)O,train,5,0,1,99240 +pos,POS-C020701,CSCC[C@H](NC(=O)c1ccc2ccn(C)c2c1)C(=O)O,train,5,0,1,99235 +pos,POS-C020703,CSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O,train,8,0,1,18756 +pos,POS-C020706,CSCc1cc(F)ccc1CNC(=O)c1nnn(C2CCNC2)c1C(F)F,train,8,0,1,179079 +pos,POS-C020709,CSCc1cn(Cc2noc3c2CCCC3)nn1,train,8,0,1,29848 +pos,POS-C020711,CSCc1nnc2sc(-c3cc4ccccc4o3)nn12,train,5,0,1,36240 +pos,POS-C020713,CS[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccc(OC(C)C)nc4)c3c2)CCN(CC(=O)N2CC=C(c3ccc(-c4ncn(C)n4)cc3)CC2)C1,train,5,0,1,417181 +pos,POS-C020714,CSc1c2c(oc(=O)c1C#N)-c1cn(-c3ccccc3)nc1CC2,train,5,0,1,199221 +pos,POS-C020715,CSc1cc(-c2ccc(Cl)cc2Cl)[nH]c(=O)c1C#N,train,5,0,1,54191 +pos,POS-C020716,CSc1cc(C)n(Cc2ccccc2)c(=S)c1C(C)=O,train,16,0,2,133001 +pos,POS-C020718,CSc1cc2c(cc1NC(=O)N1CCC(C3CCOCC3)C1)OCCO2,train,8,0,1,480777 +pos,POS-C020719,CSc1ccc(C(=O)/C=C/c2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1,train,21,0,1,338722 +pos,POS-C020720,CSc1ccc(C(=O)N2CC(Cn3cc(Cl)cn3)C2)cc1,train,8,0,1,92218 +pos,POS-C020721,CSc1ccc(C(=O)c2[nH]c(=O)[nH]c2C)cc1,train,10,0,1,449390 +pos,POS-C020722,CSc1ccc(C(O)CNC(=O)NCc2ccccc2)cc1,train,5,0,1,524513 +pos,POS-C020723,CSc1ccc(C(O)CNc2ncnc3ccsc23)cc1,train,5,0,1,91172 +pos,POS-C020724,CSc1ccc(C(O)CNc2ncnc3ncccc23)cc1,train,8,0,1,128770 +pos,POS-C020726,CSc1ccc(CN2CCC3CN(c4ccccn4)CC32)cc1,train,8,0,1,535111 +pos,POS-C020727,CSc1ccc(CN2CCCC(Nc3ccc4[nH]ncc4c3)C2)cc1,train,8,0,1,293450 +pos,POS-C020731,CSc1ccc(CNc2cnc3[nH]ncc3c2)cc1,train,5,0,1,453962 +pos,POS-C020732,CSc1ccc(Cl)c(C(=O)Nc2cccn3c(C)nnc23)c1,train,5,0,1,85330 +pos,POS-C020733,CSc1ccc(Cn2nc(-c3ccc4c(c3)OCCCO4)ccc2=O)cc1,train,5,0,1,308698 +pos,POS-C020734,CSc1ccc(NC(=O)CCNc2cnc3cnccn23)cc1,train,8,0,1,132193 +pos,POS-C020735,CSc1ccc(NC(=O)N2CCC3(C2)Nc2cccnc2N=C3NC2CCCC2)cc1,train,8,0,1,358047 +pos,POS-C020736,CSc1ccc(NS(=O)(=O)c2cccc3c2OCCC3)nc1,train,8,0,1,93608 +pos,POS-C020738,CSc1ccc(OCc2ncc([N+](=O)[O-])n2C)cc1,train,13,0,1,25590 +pos,POS-C020740,CSc1ccc2c(c1)C(N1CCN(C)CC1)Cc1ccccc1S2,train,24,0,1,292962 +pos,POS-C020741,CSc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2,train,16,0,1,321886 +pos,POS-C020742,CSc1ccc2nc(NC(=O)CCOc3ccccc3)sc2c1,train,5,0,1,164710 +pos,POS-C020743,CSc1cccc(C(=O)Nc2ccc3scnc3c2)c1,train,8,0,1,84264 +pos,POS-C020744,CSc1cccc(C(=O)Nc2nc(-c3ccccn3)cs2)c1,train,8,0,1,119469 +pos,POS-C020745,CSc1cccc(NC(=O)C2CCN(C(=O)c3cc(-c4ccncc4)n[nH]3)CC2)c1,train,8,0,1,336645 +pos,POS-C020747,CSc1cccc(NC(=O)N2CCCC(C)(C(=O)NCc3ccc(C)cc3)C2)c1,train,5,0,1,358711 +pos,POS-C020749,CSc1cccc(NC(=O)c2sccc2S(=O)(=O)N(C)c2ccc(F)cc2)c1,train,5,0,1,533005 +pos,POS-C020750,CSc1cccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)c1,train,4,0,1,303118 +pos,POS-C020751,CSc1cccc2sc(N3CC(n4nccn4)C3)nc12,train,13,0,2,507269 +pos,POS-C020752,CSc1cccc2sc(N3CCC(F)(F)CC3)nc12,train,6,0,1,41430 +pos,POS-C020753,CSc1ccccc1-c1nnc(NC(=O)Cc2ccccc2)o1,train,5,0,1,162344 +pos,POS-C020754,CSc1ccccc1-c1nnc(NC(=O)c2ccc(F)cc2)o1,train,5,0,1,117389 +pos,POS-C020756,CSc1ccccc1C(=O)N1CCCC(Oc2ccncc2)C1,train,8,0,1,217211 +pos,POS-C020757,CSc1ccccc1C(=O)N1CCN(c2ccc3nnn(C)c(=O)c3c2)CC1,train,5,0,1,285445 +pos,POS-C020758,CSc1ccccc1C(=O)NCC1CN(c2ccc3c(c2)OCO3)C(=O)O1,train,5,0,1,246764 +pos,POS-C020759,CSc1ccccc1C(=O)Nc1cnn(C2CCOCC2)c1,train,8,0,1,138137 +pos,POS-C020760,CSc1ccccc1C(=O)Nc1nc(C(C)(C)C)cs1,train,8,0,1,99875 +pos,POS-C020761,CSc1ccccc1C(=O)OCc1cc(-c2ccccc2)on1,train,4,0,1,202670 +pos,POS-C020767,CSc1ccccc1NS(=O)(=O)c1cc2c(s1)CCN(C(=O)C1CC1)C2,train,5,0,1,530231 +pos,POS-C020768,CSc1ccccc1Nc1nc(N2CCNCC2)nc2c(NCC3CC3)ncnc12,train,8,0,1,322385 +pos,POS-C020769,CSc1n[nH]c(-c2ccc(Cl)cc2Cl)n1,train,8,0,1,444442 +pos,POS-C020770,CSc1n[nH]c(-c2ccco2)n1,train,16,0,1,433224 +pos,POS-C020771,CSc1n[nH]c(NCc2cccc(C)c2)n1,train,8,0,1,448147 +pos,POS-C020772,CSc1nc(-c2ccc(Cl)cc2Cl)[nH]c(=O)c1C#N,train,5,0,1,34404 +pos,POS-C020773,CSc1nc(-c2ccccc2)nc(Nc2ccccc2)c1C#N,train,5,0,1,200944 +pos,POS-C020777,CSc1nc(=O)c(Cc2ccccc2)c(C)[nH]1,train,8,0,1,451498 +pos,POS-C020778,CSc1nc(=O)c(Cc2ccccc2)n[nH]1,train,8,0,1,11884 +pos,POS-C020779,CSc1nc(=O)c2c([nH]1)-c1ccccc1CC21CCCC1,train,7,0,1,171859 +pos,POS-C020783,CSc1nc(C(F)F)cc(N2CCN(c3ccnc(C4CC4)n3)CC2)n1,train,4,0,1,179010 +pos,POS-C020784,CSc1nc(C)c(C)c(N2CCN(Cc3c4c(nn3C)CCC4)CC2)n1,train,6,0,1,271552 +pos,POS-C020785,CSc1nc(C)c(C)c(N2CCN(Cc3sc(C)nc3C)CC2)n1,train,8,0,1,195095 +pos,POS-C020786,CSc1nc(C)c(C)c(N2CCN(c3ccccn3)CC2)n1,train,8,0,1,146966 +pos,POS-C020787,CSc1nc(C)c(C)c(N2CCN(c3ccnc(C4CC4)n3)CC2)n1,train,8,0,1,232509 +pos,POS-C020788,CSc1nc(C)cc(-n2cnc(SCc3ccccc3)n2)n1,train,13,0,1,457070 +pos,POS-C020791,CSc1nc(C)cc(N2CC(N3CC4CCCC4C3)C2)n1,train,8,0,1,153049 +pos,POS-C020792,CSc1nc(C)cc(N2CCC(C(=O)NC(C)(C)C)C2)n1,train,7,0,1,113995 +pos,POS-C020794,CSc1nc(C)cc(N2CCN(Cc3ccccc3)C(=O)C2)n1,train,8,0,1,181402 +pos,POS-C020795,CSc1nc(C)cc(N2CCN(S(=O)(=O)C3CC3)CC2)n1,train,6,0,1,51565 +pos,POS-C020796,CSc1nc(C)cc(N2CCN(c3nc(C)ns3)CC2)n1,train,8,0,1,49620 +pos,POS-C020798,CSc1nc(C2CC2)cc(N2CCN(C(=O)C3CCCO3)CC2)n1,train,5,0,1,526420 +pos,POS-C020799,CSc1nc(C2CC2)cc(N2CCN(Cc3ccccn3)CC2)n1,train,8,0,1,229582 +pos,POS-C020800,CSc1nc(C2CC2)cc(N2CCN(Cc3ncoc3C(C)C)CC2)n1,train,8,0,1,270727 +pos,POS-C020801,CSc1nc(C2CCC2)cc(N2CCN(Cc3cc(C)on3)CC2)n1,train,8,0,1,234109 +pos,POS-C020802,CSc1nc(N(C)CC(=O)O)c2c3c(sc2n1)CCCC3,train,8,0,1,68925 +pos,POS-C020803,CSc1nc(N)nc(SCC(=O)Nc2c(C)cccc2C)c1C#N,train,5,0,1,132248 +pos,POS-C020805,CSc1nc(N)nc(SCc2ccccc2Cl)c1C#N,train,5,0,1,36661 +pos,POS-C020806,CSc1nc(N2CCCCC2)c2cnn(CCNC(=O)Cc3cccs3)c2n1,train,8,0,1,266092 +pos,POS-C020808,CSc1nc(NCCCn2ccnc2)cc(C(C)(C)C)n1,train,16,0,2,113035 +pos,POS-C020809,CSc1nc(NNC(=S)NC(=O)c2ccccc2)c2c3c(sc2n1)CCCC3,train,5,0,1,533823 +pos,POS-C020810,CSc1nc(Nc2ccccc2)c2cnn(-c3ccccc3)c2n1,train,6,0,1,472060 +pos,POS-C020813,CSc1nc(SC)c2c3c(sc2n1)COC(C)(C)C3,train,13,0,2,451922 +pos,POS-C020815,CSc1nc2c(c(=O)n1-c1cccc(Cl)c1C)CCCC2,train,16,0,2,129660 +pos,POS-C020818,CSc1nc2cc(Oc3cccc(Cl)c3Cl)c(Cl)cc2[nH]1,train,13,0,1,80499 +pos,POS-C020819,CSc1nc2cc3c(cc2n1C(=O)c1cccc(Cl)c1)OCCO3,train,5,0,1,157409 +pos,POS-C020820,CSc1nc2ccc(Br)cc2[nH]1,train,16,0,1,437792 +pos,POS-C020822,CSc1nc2ccc(NS(=O)(=O)c3ccc(Br)s3)cc2s1,train,5,0,1,34884 +pos,POS-C020825,CSc1nc2ccsc2c(=O)n1CC1CC(=O)N(Cc2ccccc2)C1,train,8,0,1,249480 +pos,POS-C020827,CSc1nc2sc3c(c2c(=O)[nH]1)CCCC3,train,6,0,1,13542 +pos,POS-C020828,CSc1nc2sc3c(c2c(=O)n1Cc1ccco1)CCC3,train,5,0,1,87909 +pos,POS-C020829,CSc1nc2sc3c(c2c(=S)[nH]1)CCCC3,train,8,0,1,13588 +pos,POS-C020831,CSc1ncc(Br)c(N2CC(C)OC(C)C2)n1,train,8,0,1,17061 +pos,POS-C020832,CSc1ncc(Br)c(N2CC(n3nccn3)C2)n1,train,8,0,1,1103 +pos,POS-C020834,CSc1ncc(Br)c(N2CCN(C3CCC3)CC2)n1,train,8,0,1,452431 +pos,POS-C020836,CSc1ncc(Br)c(NCCCn2ccnc2)n1,train,8,0,1,15396 +pos,POS-C020837,CSc1ncc(Br)c(NCc2nnc(C)o2)n1,train,13,0,1,558945 +pos,POS-C020838,CSc1ncc(C#N)c(N(C)C2CN(c3ccccn3)C2)n1,train,8,0,1,458035 +pos,POS-C020839,CSc1ncc(C#N)c(N2CC(Cn3ccnc3C)C2)n1,train,8,0,1,67614 +pos,POS-C020840,CSc1ncc(C#N)c(N2CCC(C(F)(F)F)CC2)n1,train,6,0,1,505527 +pos,POS-C020841,CSc1ncc(C)c(N2CCN(Cc3noc(C)n3)CC2)n1,train,8,0,1,76291 +pos,POS-C020845,CSc1ncc(CC(=O)O)c(Sc2ccc(Cl)cc2)n1,train,16,0,1,36515 +pos,POS-C020846,CSc1ncc(Cl)c(C(=O)NC(Cc2ccccc2)C(=O)NCc2ccc(C)cc2)n1,train,5,0,1,491992 +pos,POS-C020847,CSc1ncc(Cl)c(C(=O)NC(Cc2ccccc2)C(=O)Nc2ccc(Cl)cc2)n1,train,5,0,1,304755 +pos,POS-C020848,CSc1ncc(Cl)c(C(=O)NC(Cc2ccccc2)C(=O)Nc2ccc(F)cc2)n1,train,5,0,1,304827 +pos,POS-C020849,CSc1ncc(Cl)c(C(=O)NCC(c2ccc(C(C)(C)C)cc2)N2CCCC2)n1,train,8,0,1,344004 +pos,POS-C020850,CSc1ncc2ccc(=O)n([C@H]3CCC[C@]3(C)O)c2n1,train,8,0,1,68894 +pos,POS-C020852,CSc1nccc(N2CCCN(S(=O)(=O)C3CC3)CC2)n1,train,5,0,1,51553 +pos,POS-C020853,CSc1nccc(N2CCN(C(=O)OC(C)(C)C)CC2)n1,train,5,0,1,78202 +pos,POS-C020855,CSc1nccc(N2CCN(c3ncncc3F)CC2)n1,train,8,0,1,451655 +pos,POS-C020857,CSc1nccc(Oc2ccc(N3CCOCC3)cc2)n1,train,8,0,1,96454 +pos,POS-C020859,CSc1ncccc1C(=O)N1CC2(CC(c3ccccc3)C2)C1,train,8,0,1,253377 +pos,POS-C020860,CSc1ncccc1C(=O)N1CCC(COc2ccc(F)cn2)C1,train,5,0,1,171013 +pos,POS-C020861,CSc1ncccc1C(=O)N1CCC(Oc2ncccn2)C1,train,5,0,1,94186 +pos,POS-C020863,CSc1ncccc1C(=O)NCC(C)(O)Cc1ccsc1,train,8,0,1,99173 +pos,POS-C020864,CSc1ncccc1C(=O)NCC(C)(O)c1cccs1,train,5,0,1,66485 +pos,POS-C020865,CSc1ncccc1C(=O)NCC(O)(c1ccoc1)c1cccs1,train,5,0,1,164794 +pos,POS-C020866,CSc1ncccc1C(=O)NCC1(N2CCOCC2)CCC1,train,8,0,1,150589 +pos,POS-C020868,CSc1ncccc1C(=O)NCC1CCN(c2ccnc(C)c2)CC1,train,4,0,1,265874 +pos,POS-C020869,CSc1ncccc1C(=O)Nc1cccc(OCc2nnc(-c3ccccc3)o2)c1,train,8,0,1,489106 +pos,POS-C020870,CSc1ncn(-c2nc(N(C)C)nc(N3CCCCCC3)n2)n1,train,8,0,1,78516 +pos,POS-C020871,CSc1ncn(-c2nc(NC(C)C)nc(NC(C)C)n2)n1,train,16,0,2,32819 +pos,POS-C020873,CSc1nn2c(C)cc(C)nc2c1-c1cc(-c2ccc(C)cc2)n[nH]1,train,8,0,1,250427 +pos,POS-C020875,CSc1nnc(C)c(=O)n1COC(=O)c1cccc(F)c1,train,8,0,1,38300 +pos,POS-C020876,CSc1nnc(CNC(=O)COc2ccc(Cl)cc2Cl)n1-c1cccc(C)c1,train,8,0,1,478310 +pos,POS-C020877,CSc1nnc(CSc2ncccn2)n1CCc1ccccc1,train,8,0,1,517549 +pos,POS-C020884,CSc1nsc(SCC(=O)Nc2cc(C)on2)n1,train,8,0,1,439684 +pos,POS-C020885,CSc1nsc(SCC(=O)Nc2nncs2)n1,train,10,0,1,433245 +pos,POS-C020886,CSc1nsc(SCC2=NNC(=O)c3ccccc3O2)n1,train,5,0,1,22051 +pos,POS-C020887,CSc1nsc(SCCC(=O)Nc2ccccc2)n1,train,5,0,1,25637 +pos,POS-C020888,C[C@@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)O)n1nnc2ccccc2c1=O,train,5,0,1,144454 +pos,POS-C020889,C[C@@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)n1nnc2ccccc2c1=O,train,5,0,1,307522 +pos,POS-C020890,C[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)n1nnc2ccccc2c1=O,train,5,0,1,478647 +pos,POS-C020893,C[C@@H](C(=O)O)N(C)C(=O)OCC1c2ccccc2-c2ccccc21,train,5,0,1,250853 +pos,POS-C020897,C[C@@H](C(=O)O)n1sc2ccccc2c1=O,train,8,0,1,9965 +pos,POS-C020898,C[C@@H](C(=O)OCc1ccccc1)[C@@H](O)[C@@H]1CCCN1C(=O)OC(C)(C)C,train,5,0,1,300678 +pos,POS-C020899,C[C@@H](C(N)=S)[C@](O)(Cn1cncn1)c1cc(F)ccc1F,train,5,0,1,41482 +pos,POS-C020900,C[C@@H](C1CCCCC1)n1c(-c2cc3c(cc2Br)OCO3)nc2cc(C(=O)Nc3ccc(C#N)cc3)ccc21,train,8,0,1,405464 +pos,POS-C020901,C[C@@H](CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1,train,8,0,1,17664 +pos,POS-C020903,C[C@@H](CO)NC(=O)c1cc(-c2ccc(Cl)cc2)nn(-c2cccc(F)c2)c1=O,train,5,0,1,276136 +pos,POS-C020904,C[C@@H](CO)NC(=O)c1cc(-c2ccc(Cl)cc2)nn(-c2cnn(C)c2)c1=O,train,5,0,1,208993 +pos,POS-C020905,C[C@@H](CO)NC(=O)c1cc(-c2ccc(OC(F)(F)F)cc2)nc(-c2cccnc2)n1,train,6,0,1,276415 +pos,POS-C020906,C[C@@H](CO)NS(=O)(=O)c1cc(F)ccc1NCc1ccn(C)n1,train,8,0,1,454980 +pos,POS-C020908,C[C@@H](COCCC(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1)Nc1cn[nH]c(=O)c1C(F)(F)F,train,8,0,1,288972 +pos,POS-C020909,C[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H]5CC[C@]43C)[C@H]2O)CO1,train,8,0,1,557004 +pos,POS-C020910,C[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H]5CC[C@]43C)[C@H]2O)CO1,train,8,0,1,426069 +pos,POS-C020912,C[C@@H](Cn1cc(C2CC2)nn1)NC(=O)C1(C)CCCOC1,train,8,0,1,113808 +pos,POS-C020914,C[C@@H](N)C1CCC(C(=O)Nc2ccncc2)CC1,train,5,0,1,76655 +pos,POS-C020915,C[C@@H](N)COc1ccc(-c2cnc3ccc(N[C@H](C)c4cccc(F)c4)nn23)cc1,train,5,0,1,353330 +pos,POS-C020916,C[C@@H](N)c1ccc(C(=O)Nc2ccnc3[nH]ccc23)cc1,train,8,0,1,127859 +pos,POS-C020917,C[C@@H](N)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1,train,13,0,2,21558 +pos,POS-C020919,C[C@@H](NC(=O)C(C)(C)Oc1ccc(C(F)(F)F)cn1)[C@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1,train,8,0,1,391305 +pos,POS-C020920,C[C@@H](NC(=O)CNC(=O)c1cccc(F)c1)c1ccccc1,train,5,0,1,166802 +pos,POS-C020921,C[C@@H](NC(=O)Cn1cc(C2(O)CCOCC2)nn1)c1ccccc1,train,5,0,1,188411 +pos,POS-C020925,C[C@@H](NC(=O)[C@@H](CC(=O)N1CCC(N2CCCCC2)CC1)N1C(=O)[C@@H](N2C(=O)OC[C@@H]2c2ccccc2)[C@H]1/C=C/c1ccccc1)c1ccccc1,train,8,0,1,420621 +pos,POS-C020926,C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCO,train,13,0,1,389239 +pos,POS-C020927,C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O,train,8,0,1,406173 +pos,POS-C020928,C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O,train,8,0,1,419635 +pos,POS-C020931,C[C@@H](NC(=O)c1ccc2ncsc2c1)c1ncccc1F,train,5,0,1,83757 +pos,POS-C020933,C[C@@H](NC(=O)c1cccc(-c2cnc(-c3cc4ccccc4cn3)[nH]2)c1)c1ccc(F)cc1,train,8,0,1,390729 +pos,POS-C020935,C[C@@H](NC(=O)c1cnn(C)c1-n1cccc1)C(=O)O,train,5,0,1,27042 +pos,POS-C020937,C[C@@H](NC(=O)c1ncnc(N)c1Cl)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1,train,5,0,1,521506 +pos,POS-C020940,C[C@@H](NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1cccc(OC2CCCC2)c1,train,5,0,1,325320 +pos,POS-C020942,C[C@@H](N[C@H]1CCN(c2ccc(CC(=O)O)cc2)C1)c1cccc2ccccc12,train,13,0,1,367112 +pos,POS-C020943,C[C@@H](Nc1cc(F)cc(F)c1)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12,train,8,0,1,366298 +pos,POS-C020945,C[C@@H](Nc1ncnc2[nH]c(-c3ccc(O)cc3)cc12)c1ccccc1,train,8,0,1,537726 +pos,POS-C020946,C[C@@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1,train,5,0,1,544404 +pos,POS-C020949,C[C@@H](O)[C@@H](N)C(=O)O,train,5,0,1,424899 +pos,POS-C020950,C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](N)Cc2ccccc2)CSSC[C@@H](C(=O)N[C@H](CO)[C@@H](C)O)NC1=O,train,5,0,1,424473 +pos,POS-C020951,C[C@@H](O)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@@]1(Cc1ccccc1)C(=O)N[C@H](C(N)=O)[C@@H](C)O,train,8,0,1,382533 +pos,POS-C020952,C[C@@H](O)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)[C@@H](C)O,train,8,0,1,238027 +pos,POS-C020953,C[C@@H](O)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)O,train,5,0,1,544297 +pos,POS-C020954,C[C@@H](O)[C@H](N)c1nnc([C@H](CCC(N)=O)NC(=O)N[C@@H](CO)C(=O)O)o1,train,5,0,1,53241 +pos,POS-C020955,C[C@@H](O)[C@H](NC(=O)c1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1)C(=O)NO,train,5,0,1,368161 +pos,POS-C020956,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SC3CN(C4=NCCS4)C3)[C@H](C)[C@H]12,train,5,0,1,146004 +pos,POS-C020959,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(SC3CN(C4=NCCS4)C3)[C@H](C)[C@H]12,train,16,0,1,345802 +pos,POS-C020960,C[C@@H](O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F,train,8,0,1,25198 +pos,POS-C020961,C[C@@H](O)c1nnc(C2CC(NC(=O)c3cc(-c4ccccc4)no3)C2)o1,train,5,0,1,211725 +pos,POS-C020963,C[C@@H](O[C@H]1OCCN(Cc2nc(=O)[nH][nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,train,16,0,1,491690 +pos,POS-C020964,C[C@@H](Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl,train,23,0,1,312087 +pos,POS-C020965,C[C@@H](Oc1cc(-n2cnc3ccc(CN4CCN(C)CC4)cc32)sc1C(N)=O)c1ccccc1C(F)(F)F,train,5,0,1,392194 +pos,POS-C020966,C[C@@H](Oc1cc(C(=O)Nc2ccc(C(=O)N3CCN(C)CC3)cc2)nnc1N)c1c(Cl)ccc(F)c1Cl,train,5,0,1,376455 +pos,POS-C020968,C[C@@H](Oc1ccc(CNC(=O)c2cccnc2Oc2ccc3c(c2)OCO3)c(F)c1)C(=O)O,train,5,0,1,348535 +pos,POS-C020970,C[C@@H](Oc1ccc2c(-c3ccc(F)cc3Cl)cc(=O)oc2c1)C(=O)O,train,2,0,1,198277 +pos,POS-C020973,C[C@@H]([C@H](C)O)[C@H](N)C(=O)O,train,5,0,1,429080 +pos,POS-C020974,C[C@@H](c1ccc(-c2ccccc2)c(F)c1)c1cc(/N=C(\N)N2CCOCC2)on1,train,8,0,1,335713 +pos,POS-C020975,C[C@@H](c1ccc(F)cc1)n1nnc2cnc3ccc(-c4ccc5ocnc5c4)cc3c21,train,8,0,1,361572 +pos,POS-C020976,C[C@@H](c1ccc2[nH]c(=O)sc2c1)c1ccn(-c2ccc(OCCO)cn2)n1,train,5,0,1,478598 +pos,POS-C020978,C[C@@H](c1ccccc1)N1C[C@@H](C(=O)O)CC1=O,train,8,0,1,44222 +pos,POS-C020979,C[C@@H](c1nc(-c2ccc(C#N)cc2)cs1)[C@@](Cn1cncn1)(OCOP(=O)(O)O)c1ccc(F)cc1F,train,16,0,1,348976 +pos,POS-C020980,C[C@@H](c1nc(-c2ccc(C#N)cc2)cs1)[C@](O)(Cn1cncn1)c1cc(F)ccc1F,train,13,0,1,328596 +pos,POS-C020981,C[C@@H](c1nc(-c2ccc(C#N)cc2)cs1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F,train,5,0,1,328591 +pos,POS-C020982,C[C@@H](c1nc(C2(c3ccccc3Br)CC2)no1)N(C)C,train,5,0,1,458558 +pos,POS-C020985,C[C@@H]1C(=O)c2c(O)c3c(c(C(CC(=O)O)c4ccccc4)c2O[C@@H]1C)OC(C)(C)C=C3,train,8,0,1,377890 +pos,POS-C020986,C[C@@H]1C/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@H]3O[C@@H]3/C=C/C(=O)O1)C[C@H](O)[C@H]2C(=O)O,train,3,0,1,413412 +pos,POS-C020987,C[C@@H]1CC(=O)C2=C(C1)C[C@@H](O)[C@@]1(O)C2C(=O)c2cccc(O)c2[C@@H]1O,train,5,0,1,534202 +pos,POS-C020988,C[C@@H]1CC(=O)NN=C1c1ccc(N)cc1,train,8,0,1,14315 +pos,POS-C020989,C[C@@H]1CC(=O)NN=C1c1ccc(N2CCOCC2)c(F)c1,train,5,0,1,98795 +pos,POS-C020990,C[C@@H]1CC(=O)Nc2cccc(-c3ccc4c(c3)c(-c3cnn(C)c3)nn4C)c2N1,train,5,0,1,334748 +pos,POS-C020991,C[C@@H]1CC(=O)c2c(ccc3c2C(=O)c2cccc(O)c2C3=O)C1,train,13,0,2,239679 +pos,POS-C020992,C[C@@H]1CC(=O)c2ncnc(N3CCN(C(=O)OC(C)(C)C)CC3)c21,train,8,0,1,193359 +pos,POS-C020993,C[C@@H]1CCC2(NC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@@H](CO)[C@H](O[C@@H]7O[C@H](C)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C,train,7,0,1,419238 +pos,POS-C020995,C[C@@H]1CCC2C(C)(C)[C@H](O)CC[C@]2(C)[C@@]12Cc1c(O)cc3c(c1O2)CN([C@@H](CCC(=O)O)C(=O)O)C3=O,train,8,0,1,400654 +pos,POS-C020996,C[C@@H]1CCC2C(C)(C)[C@H](O)CC[C@]2(C)[C@@]12Cc1c(O)cc3c(c1O2)CNC3=O,train,6,0,1,359883 +pos,POS-C020998,C[C@@H]1CCC2[C@@H](C)C(=O)OC3O[C@@]4(C)CCC1[C@]32OO4,train,5,0,1,111924 +pos,POS-C020999,C[C@@H]1CCCC2=CC(=O)[C@@H]3[C@@H](C3(C)C)[C@]21C,train,8,0,1,111558 +pos,POS-C021000,C[C@@H]1CCCN1CCc1cc2cc(-c3ccc(C#N)cc3)ccc2o1,train,8,0,1,333921 +pos,POS-C021002,C[C@@H]1CCC[C@H](C)N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,train,8,0,1,75107 +pos,POS-C021003,C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1nc(Cl)nc2[nH]ccc12,train,12,0,2,137144 +pos,POS-C021004,C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12,train,29,0,1,463251 +pos,POS-C021005,C[C@@H]1CCN(C)C[C@@H]1N(C)c1ncnc2[nH]ccc12,train,8,0,1,455425 +pos,POS-C021006,C[C@@H]1CCN(Cc2ccccc2)C[C@@H]1N(C)c1nc(Cl)nc2[nH]ccc12,train,8,0,1,291727 +pos,POS-C021007,C[C@@H]1CCN(c2nc3cc(Cl)ccc3o2)CCN1,train,8,0,1,44885 +pos,POS-C021008,C[C@@H]1CCNC(=O)c2cc3ccc(C(=O)Nc4nc5ccccc5n4CCCN(C)C)cc3n21,train,8,0,1,387318 +pos,POS-C021012,C[C@@H]1CC[C@@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C,train,5,0,1,396992 +pos,POS-C021013,C[C@@H]1CC[C@@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C,train,6,0,1,419224 +pos,POS-C021014,C[C@@H]1CC[C@@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C,train,6,0,1,422709 +pos,POS-C021016,C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC(=O)[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@]1(O)[C@@H]2C,train,4,0,1,555895 +pos,POS-C021017,C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O)C[C@@H](O[C@@H]6O[C@H](C)[C@H](O)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C,train,5,0,1,422256 +pos,POS-C021018,C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](OCCC(CO[C@@H]6O[C@H](CO)[C@@H](O[C@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)CO[C@@H]6O[C@H](CO)[C@@H](O[C@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C,train,8,0,1,426323 +pos,POS-C021020,C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C,train,5,0,1,422261 +pos,POS-C021024,C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](CO)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@]1(O)[C@@H]2C,train,8,0,1,422284 +pos,POS-C021027,C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C,train,8,0,1,425289 +pos,POS-C021029,C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC(=O)[C@]3(C)[C@H]1[C@@H]2C,train,5,0,1,425135 +pos,POS-C021030,C[C@@H]1CC[C@@]2(OC1)O[C@H]1[C@@H](O)[C@H]3[C@@H]4CC[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C,train,5,0,1,426335 +pos,POS-C021032,C[C@@H]1CC[C@H](O)/C=C/C(=O)O[C@H](C)CC[C@H](O)/C=C/C(=O)O1,train,5,0,1,464838 +pos,POS-C021033,C[C@@H]1CC[C@H](O)CN1C(=O)Nc1c(-c2ccccc2)[nH]c2ccccc12,train,8,0,1,487328 +pos,POS-C021034,C[C@@H]1CC[C@H]2C(C)(C)[C@H](O)[C@H](O)C[C@]2(C)[C@@]12Cc1c(O)cc3c(c1O2)CNC3=O,train,5,0,1,359899 +pos,POS-C021035,C[C@@H]1CC[C@H]2[C@@H](C)C(=O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]32O4,train,5,0,1,111854 +pos,POS-C021038,C[C@@H]1CC[C@]2(C)C3(C)CC[C@@]2(OC3=O)[C@@]12C[C@H](c1ccoc1)OC2=O,train,5,0,1,484055 +pos,POS-C021039,C[C@@H]1CCc2ncc(F)cc2[C@H]2CCCN2c2ccn3ncc(c3n2)C(=O)N1,train,5,0,1,284662 +pos,POS-C021040,C[C@@H]1CN(C(=O)N2CCC(n3ccc(C(=O)O)n3)CC2)C[C@H](C)O1,train,8,0,1,152947 +pos,POS-C021041,C[C@@H]1CN(C(=O)NC2CCC3CCCCC3C2)C[C@H]1C(N)=O,train,5,0,1,197418 +pos,POS-C021045,C[C@@H]1CN(C(=O)c2ccc(NC(=O)c3cc(O[C@H](C)c4c(Cl)ccc(F)c4Cl)c(N)nn3)cc2)C[C@H](C)N1,train,10,0,1,385573 +pos,POS-C021046,C[C@@H]1CN(C(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)C[C@H](C)O1,train,8,0,1,313658 +pos,POS-C021047,C[C@@H]1CN(C(N)=O)C[C@H](c2nc(C3CC3)no2)O1,train,5,0,1,17588 +pos,POS-C021048,C[C@@H]1CN(C)C[C@H](C(=O)O)O1,train,8,0,1,431857 +pos,POS-C021049,C[C@@H]1CN(CC(=O)Nc2ccc3c(c2)Cc2cccc(-c4cc(=O)cc(N5CCOCC5)o4)c2S3)C[C@H](C)O1,train,4,0,1,406112 +pos,POS-C021051,C[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)c1cc2c(C(=O)C(=O)N(C)C)cn(C)c2cc1Cl,train,5,0,1,393084 +pos,POS-C021052,C[C@@H]1CN(Cc2ccccc2)C[C@H]1c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1,train,7,0,1,342344 +pos,POS-C021053,C[C@@H]1CN(Cc2cn(-c3ccc4nc[nH]c4c3)nn2)C[C@H](C)O1,train,8,0,1,463219 +pos,POS-C021055,C[C@@H]1CN(c2c(F)c(F)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@H](C)N1,train,5,0,1,251747 +pos,POS-C021057,C[C@@H]1CN(c2cc(-c3n[nH]c4ccc(OC5(C)CC5)cc34)ncn2)C[C@H](C)O1,train,6,0,1,320559 +pos,POS-C021058,C[C@@H]1CN(c2cccnc2F)C(=O)c2cc(COc3ccc(Cl)cn3)nn21,train,5,0,1,201316 +pos,POS-C021060,C[C@@H]1CN(c2ncc(Cl)c(Nc3ccc4c(c3)n(CCC(C)(C)O)c(=O)n4C)n2)C[C@H](C)C1(F)F,train,8,0,1,370898 +pos,POS-C021064,C[C@@H]1CN[C@@H](C)CN1C(=O)OC(C)(C)C,train,5,0,1,504770 +pos,POS-C021067,C[C@@H]1COCCN1Cc1cn(-c2ccnc(CO)c2)nn1,train,8,0,1,510814 +pos,POS-C021069,C[C@@H]1COCCN1c1cc(-c2ccnn2C)c2ccnc(-c3ccn[nH]3)c2n1,train,4,0,1,285544 +pos,POS-C021071,C[C@@H]1COCCN1c1cc(=O)n2c(n1)N(Cc1cncc(Cl)c1)[C@H](C(F)(F)F)CC2,train,6,0,1,254775 +pos,POS-C021072,C[C@@H]1COCCN1c1cc(C2(S(C)(=O)=O)CC2)nc(-c2cccc3[nH]ccc23)n1,train,6,0,1,318439 +pos,POS-C021073,C[C@@H]1COCCN1c1cc(C2([S@@](C)(=N)=O)CC2)nc(-c2ccnc3[nH]ccc23)n1,train,8,0,1,293656 +pos,POS-C021074,C[C@@H]1COCCN1c1cc(C2([S@](C)(=N)=O)CC2)nc(-c2ccnc3[nH]ccc23)n1,train,8,0,1,293664 +pos,POS-C021075,C[C@@H]1COCCN1c1nc(-c2cnc(N)cc2C(F)F)nc(N2[C@H](C)COC[C@@H]2C)n1,train,4,0,1,297632 +pos,POS-C021076,C[C@@H]1COC[C@@](CO)(CNC(=O)c2ccnc(C(F)(F)F)c2)N1C,train,8,0,1,514335 +pos,POS-C021077,C[C@@H]1COC[C@@](CO)(CNCc2ccc(C#N)cc2)N1C,train,8,0,1,150359 +pos,POS-C021078,C[C@@H]1COC[C@@](CO)(CNCc2cccc3[nH]ncc23)N1C,train,8,0,1,152755 +pos,POS-C021079,C[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc3c(NO)c4ccc(S(=O)(=O)N5C[C@H](C)C[C@H](C)C5)cc4c(N=O)c3c2)C1,train,3,0,1,400231 +pos,POS-C021080,C[C@@H]1C[C@H](N)C[C@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C1,train,8,0,1,364404 +pos,POS-C021082,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)CCl,train,10,0,1,393063 +pos,POS-C021086,C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,train,10,0,1,342854 +pos,POS-C021087,C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)SCF,train,5,0,1,392593 +pos,POS-C021089,C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(/C=C/C(=O)O)cc2F)N1CC(C)(C)F,train,5,0,1,376530 +pos,POS-C021090,C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(NC3CN(CCCF)C3)cc2F)N1CC(F)(F)CO,train,5,0,1,394272 +pos,POS-C021091,C[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@H](c2ccc(NC3CN(CCCF)C3)cn2)N1CC(F)(F)F,train,5,0,1,368557 +pos,POS-C021092,C[C@@H]1N=C(N)NC(N(C)C)=N1,train,13,0,1,428996 +pos,POS-C021093,C[C@@H]1NC(=O)N[C@@H]1CCCCCC(=O)O,train,5,0,1,5848 +pos,POS-C021095,C[C@@H]1N[C@H]2N(C1=O)c1ccccc1[C@@]2(O)C[C@@H]1C(=O)N[C@@H](C)c2nc3ccccc3c(=O)n21,train,5,0,1,364937 +pos,POS-C021096,C[C@@H]1OCC2(CCNCC2)[C@@H]1NC(=O)OC(C)(C)C,train,8,0,1,79874 +pos,POS-C021098,C[C@@H]1O[C@@H](OC2C(Oc3c(-c4ccc(O)cc4)oc4cc(OC5OC(CO)C(O)C(O)C5O)cc(O)c4c3=O)OC(CO)C(O)C2O)[C@H](O)[C@H](O)[C@H]1O,train,8,0,1,554731 +pos,POS-C021099,C[C@@H]1O[C@@H](OC2C(Oc3cc(O)c4c(=O)cc(-c5ccc(O)c(O)c5)oc4c3)OC(CO)C(O)C2O)[C@H](O)[C@H](O)[C@H]1O,train,8,0,1,393654 +pos,POS-C021100,C[C@@H]1O[C@@H](OCC2OC(Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)C(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C(O)C2O)[C@H](O)[C@H](O)[C@H]1O,train,5,0,1,412923 +pos,POS-C021103,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OCC3(C)C=Cc4c(cc5occ(-c6ccc(O)cc6)c(=O)c5c4O)O3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,train,8,0,1,410732 +pos,POS-C021104,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OCCc3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O,train,10,0,1,403600 +pos,POS-C021105,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OCCc3ccc(O)c(O)c3)[C@H](O)[C@@H](OC(=O)/C=C/c3ccc(O)c(O)c3)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,train,5,0,1,403619 +pos,POS-C021108,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@@H]4CO[C@@H](O[C@@H]5[C@@H](O)[C@H](C)O[C@@H](O[C@H]6[C@H](O[C@H]7CC[C@]8(C)[C@H]9CC=C%10[C@@H]%11CC(C)(C)CC[C@]%11(C(=O)O[C@@H]%11O[C@H](CO[C@@H]%12O[C@H](CO)[C@@H](O[C@@H]%13O[C@@H](C)[C@H](O)[C@@H](O)[C@H]%13O)[C@H](O)[C@H]%12O)[C@@H](O)[C@H](O)[C@H]%11O)CC[C@@]%10(C)[C@]9(C)CC[C@H]8C7(C)C)OC[C@H](O)[C@@H]6O)[C@@H]5O)[C@H](O)[C@@H]4O)O[C@@H]3CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,train,3,0,1,434740 +pos,POS-C021109,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,train,34,0,1,393828 +pos,POS-C021110,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,train,5,0,1,393965 +pos,POS-C021111,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](OC(=O)/C=C/c3ccc(O)cc3)[C@@H](O[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O,train,5,0,1,423198 +pos,POS-C021113,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,train,8,0,1,554744 +pos,POS-C021115,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)C(O)[C@@H](O)C2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O,train,5,0,1,554726 +pos,POS-C021116,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,train,7,0,1,393444 +pos,POS-C021117,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,train,8,0,1,393765 +pos,POS-C021119,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,train,8,0,1,412986 +pos,POS-C021120,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,train,8,0,1,554786 +pos,POS-C021123,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,train,5,0,1,418975 +pos,POS-C021124,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(OCCO)c(OCCO)c4)oc4cc(OCCO)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,train,13,0,1,413174 +pos,POS-C021128,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4c(c3)OC(c3ccc(O)cc3)CC4=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,train,5,0,1,394806 +pos,POS-C021129,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(O)c(O)c3)CC4=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,train,5,0,1,394829 +pos,POS-C021130,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)cc4c3C(=O)C(O)(Cc3ccc(O)cc3)O4)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,train,8,0,1,394857 +pos,POS-C021131,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](c3c(O)cc4c(c3O)C(=O)C[C@@H](c3ccc(O)cc3)O4)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,train,5,0,1,394796 +pos,POS-C021132,C[C@@H]1O[C@@H](OCc2cc(O)c3c(c2)[C@H]([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2cccc(O)c2C3=O)[C@H](O)[C@H](O)[C@H]1O,train,5,0,1,394734 +pos,POS-C021133,C[C@@H]1O[C@@H](O[C@@H]2C=C3CC[C@@H]4[C@H](CC[C@]5(C)[C@@H](c6ccc(=O)oc6)CC[C@]45O)[C@@]3(C)CC2)[C@H](O)[C@H](O)[C@H]1O,train,5,0,1,407092 +pos,POS-C021134,C[C@@H]1O[C@@H](O[C@@H]2CO[C@@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,train,5,0,1,556903 +pos,POS-C021135,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)C(=O)[C@@H](C)O[C@H]2c2c(O)cc3oc(-c4ccc(O)cc4)cc(=O)c3c2O)[C@H](O)[C@H](O)[C@H]1O,train,5,0,1,392552 +pos,POS-C021136,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@@H](O[C@]4(CO)O[C@H](CO)[C@@H](O)[C@@H]4OC(=O)/C=C/c4ccc(O)cc4)O[C@H](CO)[C@H]3OC(=O)/C=C/c3ccc(O)cc3)O[C@H]2C)[C@H](O)[C@H](O)[C@H]1O,train,5,0,1,420706 +pos,POS-C021137,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2c2c(O)cc3oc(-c4ccc(O)cc4)cc(=O)c3c2O)[C@H](O)[C@H](O)[C@H]1O,train,5,0,1,552290 +pos,POS-C021139,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](COC(=O)/C=C/c3ccc(O)c(O)c3)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,train,5,0,1,403624 +pos,POS-C021140,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O,train,5,0,1,555376 +pos,POS-C021142,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5[C@@H]7CC(C)(C)CC[C@]7(C(=O)O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7O[C@@H](C)[C@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@@H](O)[C@H]7O)CC[C@]56C)[C@@]4(C)CO)O[C@H](C(=O)O)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,train,6,0,1,428438 +pos,POS-C021143,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)O[C@H](CO)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,train,8,0,1,393622 +pos,POS-C021144,C[C@@H]1O[C@@H](O[C@H]2C(=O)c3c(O)cc(O)cc3O[C@@H]2c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O,train,5,0,1,314479 +pos,POS-C021145,C[C@@H]1O[C@@H](O[C@H]2C[C@@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@H](O)[C@H](O)[C@H]1O,train,13,0,1,404475 +pos,POS-C021146,C[C@@H]1O[C@@H](O[C@H]2[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)[C@H](O)[C@H](OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H]1O,train,5,0,1,406803 +pos,POS-C021147,C[C@@H]1O[C@@H](O[C@H]2[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)[C@H](O)[C@H](OC(=O)/C=C/c2ccc(O)cc2)[C@H]1OC(=O)/C=C/c1ccc(O)cc1,train,5,0,1,418845 +pos,POS-C021150,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)C45CCC6(C)C(=CCC7C8(C)CC(O)C(O)C(C)(C(=O)O)C8CCC76C)C4CC(C)(C)CC5O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,train,8,0,1,557056 +pos,POS-C021151,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O)[C@@](C)(CO)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,train,8,0,1,556950 +pos,POS-C021154,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CCC6[C@@]7(C)C[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@](C)(C(=O)O)C7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,train,4,0,1,428109 +pos,POS-C021155,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O)[C@@](C)(CO)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,train,8,0,1,556958 +pos,POS-C021156,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)C(C)(C)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,train,8,0,1,500558 +pos,POS-C021157,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]7[C@H](O)C[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,train,1,0,1,424147 +pos,POS-C021159,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3CC[C@]4(C)[C@H]5C=C[C@]67OC[C@@]8(CCC(C)(C)C[C@H]86)[C@@H](O)C[C@@]7(C)[C@]5(C)CC[C@H]4C3(C)C)O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,train,5,0,1,556714 +pos,POS-C021160,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3CC[C@]4(C)[C@H]5CC=C6[C@@H]7CC(C)(C)CC[C@]7(CO)[C@@H](O)C[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,train,8,0,1,556729 +pos,POS-C021161,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(=CC[C@@H]6C5CC[C@]5(C)[C@@H]7[C@H](C[C@@H]65)O[C@]5(CC[C@@](C)(CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)O5)[C@H]7C)C4)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,train,8,0,1,556806 +pos,POS-C021162,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@@H]5C4CC[C@@]4(C)C5C[C@@H]5O[C@]6(CC[C@@](C)(CO)O6)[C@@H](C)[C@@H]54)C3)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,train,4,0,1,422699 +pos,POS-C021163,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@@H]5C4CC[C@@]4(C)C5C[C@@H]5OC6(CC[C@@](C)(CO[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)O6)[C@@H](C)[C@@H]54)C3)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,train,5,0,1,426451 +pos,POS-C021164,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@@]34C=C[C@]5(C)C(=CC[C@@H]6[C@@]7(C)C[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O[C@@H]8OC[C@H](OC(=O)C[C@@](C)(O)CC(=O)O)[C@H](O)[C@H]8O)C(C)(C)C7CC[C@]65C)[C@H]3CC(C)(C)CC4)OC[C@H](O)[C@@H]2O[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,train,5,0,1,500714 +pos,POS-C021165,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)CC[C@H](O[C@@H]7O[C@H](CO[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)C(C)(C)C6CC[C@@]5(C)[C@]3(C)C[C@H]4O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O,train,3,0,1,501056 +pos,POS-C021167,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)C(CO)(CO)[C@@H]6CC[C@@]5(C)[C@]3(C)C[C@H]4O)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H]1O,train,5,0,1,426468 +pos,POS-C021168,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(CO)[C@@H]6CC[C@@]5(C)[C@]3(C)CC4)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O,train,8,0,1,556991 +pos,POS-C021169,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)C(CO)(CO)[C@@H]6CC[C@@]5(C)[C@]3(C)C[C@H]4O)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O,train,8,0,1,426619 +pos,POS-C021170,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)C(CO)(CO)[C@@H]6CC[C@@]5(C)[C@]3(C)C[C@H]4O)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O,train,8,0,1,428351 +pos,POS-C021171,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)C(CO)(CO)[C@@H]6CC[C@@]5(C)[C@]3(C)C[C@H]4O)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H]1O,train,2,0,1,500753 +pos,POS-C021172,C[C@@H]1O[C@@H](O[C@H]2[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](OC(=O)/C=C/c3ccc(O)c(O)c3)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,train,5,0,1,555366 +pos,POS-C021173,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@@H]([C@H](O)[C@@H](O)C=O)[C@H](O)CO)O[C@H](CO)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O,train,5,0,1,477449 +pos,POS-C021174,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4C=CC4=C6[C@]7(CC[C@](C)(OC7=O)[C@@]6(C)O)CC[C@]45C)C3(C)C)OC[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,train,3,0,1,423250 +pos,POS-C021177,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4C6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,train,8,0,1,500518 +pos,POS-C021178,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O,train,8,0,1,500039 +pos,POS-C021179,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)[C@@H]4CC=C4[C@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)CC[C@]45C)C3(C)CO)OC[C@H](O)[C@@H]2O[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,train,5,0,1,500446 +pos,POS-C021180,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,train,5,0,1,420200 +pos,POS-C021182,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H]1O,train,8,0,1,556978 +pos,POS-C021185,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H]1O,train,8,0,1,428399 +pos,POS-C021187,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@]4(C)[C@H]5CC=C6[C@@H]7CC(C)(C)CC[C@]7(C(=O)O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O[C@@H]9O[C@@H](C)[C@H](O)[C@@H](O)[C@H]9O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)CC[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,train,4,0,1,500482 +pos,POS-C021190,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3C[C@]4(C)[C@H](C[C@@H](O)[C@@H]5[C@@H]([C@]6(C)CC[C@H](C(C)(C)O)O6)CC[C@]54C)[C@@]4(C)CC[C@H](O)C(C)(C)[C@H]34)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,train,5,0,1,556261 +pos,POS-C021192,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5[C@@H]7CC(C)(C(=O)O)C[C@@H](O)[C@]7(C)CC[C@]56C)[C@@]4(C)CO)O[C@H](C(=O)O)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,train,8,0,1,423929 +pos,POS-C021195,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5[C@@H]7CC(C)(C)C[C@@H](O)[C@]7(C)CC[C@]56C)[C@@]4(C)CO)O[C@H](C(=O)O)[C@@H](O)[C@@H]3O)O[C@H](C(=O)O)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,train,8,0,1,423903 +pos,POS-C021196,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5[C@@H]7CC(C)(C)C[C@@H](O)[C@]7(C)CC[C@]56C)[C@@]4(C)CO)O[C@H](C(=O)O)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,train,8,0,1,424017 +pos,POS-C021198,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O[C@H]4CC[C@]5(C)[C@H]6CC=C7[C@@H]8CC(C)(C)CC[C@]8(C(=O)O[C@@H]8O[C@H](CO[C@@H]9O[C@H](CO)[C@@H](O[C@@H]%10O[C@@H](C)[C@H](O)[C@@H](O)[C@H]%10O)[C@H](O)[C@H]9O)[C@@H](O)[C@H](O)[C@H]8O)CC[C@@]7(C)[C@]6(C)CC[C@H]5C4(C)C)OC[C@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,train,8,0,1,428388 +pos,POS-C021199,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O[C@H]4[C@H](OC5CCC6(C)C(CCC7(C)C6CC=C6C8CC(C)(C(=O)O)CCC8(C)CCC67C)C5(C)C)O[C@H](C(=O)O)[C@@H](O)[C@@H]4O)O[C@H](C(=O)O)[C@H](O)[C@@H]3O)O[C@H](C(=O)O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,train,2,0,1,425840 +pos,POS-C021201,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3c(-c4ccc(O)cc4)oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5OC(=O)/C=C/c5ccc(O)cc5)cc(O)c4c3=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,train,5,0,1,420603 +pos,POS-C021202,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3c(-c4ccc(O)cc4)oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H]5OC(=O)/C=C/c5ccc(O)cc5)cc(O)c4c3=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,train,5,0,1,423529 +pos,POS-C021204,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(=O)cc(-c5ccc(O)c(O)c5)oc4c3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,train,8,0,1,393815 +pos,POS-C021206,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc4c3)O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,train,8,0,1,412978 +pos,POS-C021207,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(=O)cc(-c5ccccc5)oc4c3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,train,5,0,1,393355 +pos,POS-C021208,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)OC(c3ccc(O)cc3)CC4=O)O[C@H](COC(=O)CC(C)(O)CC(=O)O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,train,8,0,1,412905 +pos,POS-C021209,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)OC(c3ccc(O)cc3)CC4=O)O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,train,5,0,1,411096 +pos,POS-C021211,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(O)cc3)CC4=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,train,5,0,1,394819 +pos,POS-C021212,C[C@@H]1O[C@@H](Oc2c(-c3cc(O)c(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](O)[C@H]1O,train,5,0,1,397848 +pos,POS-C021213,C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,train,5,0,1,393947 +pos,POS-C021214,C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1O,train,8,0,1,397778 +pos,POS-C021216,C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O,train,8,0,1,394095 +pos,POS-C021217,C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O[C@@H]2O[C@H](COC(=O)/C=C/c3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O,train,8,0,1,415845 +pos,POS-C021218,C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(OC4OC(CO)C(O)C(O)C4O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,train,5,0,1,413012 +pos,POS-C021219,C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O,train,5,0,1,393970 +pos,POS-C021220,C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O[C@@H]4O[C@H](COC(=O)C(CC(=O)O)OC(=O)/C=C/c5ccc(O)cc5)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O,train,5,0,1,419501 +pos,POS-C021221,C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O,train,5,0,1,309442 +pos,POS-C021223,C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O,train,5,0,1,393773 +pos,POS-C021225,C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O,train,5,0,1,412994 +pos,POS-C021226,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,train,6,0,1,486576 +pos,POS-C021227,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)cc4)oc3c2O)[C@H](O)[C@H](O)[C@H]1O,train,5,0,1,486356 +pos,POS-C021229,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,train,8,0,1,551348 +pos,POS-C021230,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,train,13,0,1,552225 +pos,POS-C021231,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@@H](CO)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,train,5,0,1,410882 +pos,POS-C021232,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,train,8,0,1,393601 +pos,POS-C021233,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2O)[C@H](O)[C@H](O)[C@H]1O,train,8,0,1,394111 +pos,POS-C021234,C[C@@H]1O[C@@H](Oc2ccc(-c3coc4cc(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)cc(O)c4c3=O)cc2)[C@H](O)[C@H](O)[C@H]1O,train,8,0,1,393376 +pos,POS-C021236,C[C@@H]1O[C@@H](Oc2ccc3ccc(=O)oc3c2-c2c(O)ccc3cc(Oc4ccc5ccc(=O)oc5c4)c(=O)oc23)[C@H](O)[C@H](O)[C@H]1O,train,5,0,1,412226 +pos,POS-C021237,C[C@@H]1O[C@@H](c2c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)[C@H](O)[C@H](O)[C@H]1O,train,8,0,1,552295 +pos,POS-C021238,C[C@@H]1O[C@@H](c2c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3oc(-c4ccc(O)cc4)cc(=O)c3c2O)[C@H](O)[C@H](O)[C@H]1O,train,8,0,1,552419 +pos,POS-C021239,C[C@@H]1O[C@@]2(CS1)CN1CCC2CC1,train,7,0,1,5811 +pos,POS-C021240,C[C@@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](COC(=O)/C=C/c3ccc(O)c(O)c3)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,train,1,0,1,403640 +pos,POS-C021241,C[C@@H]1Oc2c(c(O)c3c(c2C(CC(=O)O)c2ccccc2)OC(C)(C)C=C3)C(=O)[C@H]1C,train,8,0,1,377898 +pos,POS-C021244,C[C@@H]1[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC=C(C(=O)O)[C@H]2C[C@@H]1OC(=O)/C=C/c1ccc(O)cc1,train,5,0,1,380357 +pos,POS-C021245,C[C@@](Cc1ccccc1F)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O,train,5,0,1,494677 +pos,POS-C021247,C[C@@](N)(C(=O)O)c1ccccc1,train,5,0,1,440299 +pos,POS-C021248,C[C@@]1(C(=O)Nc2ccc(F)nc2)CCCN1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2n1,train,7,0,1,547076 +pos,POS-C021249,C[C@@]1(C(=O)O)CCCN1C(=O)CNC(=O)OCc1ccccc1,train,5,0,1,143087 +pos,POS-C021250,C[C@@]1(C(=O)O)CC[C@]2(C)CC[C@]3(C)C4=CC(=O)c5c(cc(O)c(O)c5C=O)[C@]4(C)CC[C@@]3(C)[C@@H]2C1,train,5,0,1,553518 +pos,POS-C021251,C[C@@]1(C(=O)O)CC[C@]2(C)CC[C@]3(C)C4=CC(=O)c5cc(O)c(O)cc5[C@]4(C)CC[C@@]3(C)[C@@H]2C1,train,8,0,1,400336 +pos,POS-C021252,C[C@@]1(F)[C@H](O)[C@@H](CO)O[C@H]1n1ccc(N)nc1=O,train,5,0,1,4282 +pos,POS-C021253,C[C@@]1(O)CCC[C@H]1n1c(=O)c(C(F)F)cc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc21,train,5,0,1,297627 +pos,POS-C021255,C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1ccc2c(N)ncnc21,train,8,0,1,29814 +pos,POS-C021258,C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)C=CSC(N)=N1,train,8,0,1,200205 +pos,POS-C021259,C[C@@]1(c2ncncc2F)NC(=O)c2cc(-c3cn[nH]c3)ccc21,train,5,0,1,117413 +pos,POS-C021262,C[C@@]12N[C@@H](Cc3ccccc31)c1ccccc12,train,8,0,1,123825 +pos,POS-C021264,C[C@H](C(=O)OCc1ccccc1)[C@@H](O)[C@@H]1CCCN1C(=O)OC(C)(C)C,train,5,0,1,300683 +pos,POS-C021266,C[C@H](CC(=O)C[C@@H](C)[C@H]1C[C@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O,train,5,0,1,407421 +pos,POS-C021267,C[C@H](CCC(=O)NCC(=O)O)C1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1[C@H](O)[C@@H]3O,train,5,0,1,551951 +pos,POS-C021268,C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,train,8,0,1,389944 +pos,POS-C021269,C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,train,10,0,1,389993 +pos,POS-C021274,C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,train,17,0,1,390219 +pos,POS-C021276,C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,train,25,0,1,390237 +pos,POS-C021277,C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,train,8,0,1,390435 +pos,POS-C021280,C[C@H](CCC(=O)O)C[C@H](C)C[C@H](C)C(=O)/C=C(\O)[C@H](C)C[C@H](C)C/C=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)C[C@@H]1CC[C@@](C)([C@H]2CC[C@@](C)([C@@H](C)O)O2)O1,train,5,0,1,556004 +pos,POS-C021281,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)[C@@H](N)CC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C,train,5,0,1,553276 +pos,POS-C021283,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)[C@H](N)CC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C,train,5,0,1,553281 +pos,POS-C021284,C[C@H](CCOc1cccc(CC(=O)O)c1)N(Cc1cccc(C(F)(F)F)c1Cl)CC(c1ccccc1)c1ccccc1,train,8,0,1,413689 +pos,POS-C021285,C[C@H](CC[C@@H](O)C(C)(C)O)C1CC[C@@]2(C)C3CC=C4C(CC[C@H](OC5O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C,train,13,0,1,556256 +pos,POS-C021287,C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C,train,8,0,1,556358 +pos,POS-C021288,C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C,train,4,0,1,424261 +pos,POS-C021290,C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C,train,8,0,1,556345 +pos,POS-C021291,C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C,train,16,0,1,424253 +pos,POS-C021292,C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O[C@@H]5O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C,train,8,0,1,426035 +pos,POS-C021293,C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C,train,8,0,1,424308 +pos,POS-C021294,C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C,train,8,0,1,426058 +pos,POS-C021295,C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C,train,8,0,1,428009 +pos,POS-C021296,C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O[C@@H]5O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)C(=O)C[C@]12C,train,5,0,1,427987 +pos,POS-C021297,C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O[C@@H]5O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C,train,2,0,1,427999 +pos,POS-C021298,C[C@H](CN(C)C)Oc1nc(Nc2cc3cccc(Cl)c3cn2)cnc1C#N,train,4,0,1,248435 +pos,POS-C021299,C[C@H](CN1CCC(Cc2ccccc2)CC1)[C@H](O)c1ccc(O)cc1,train,6,0,1,491057 +pos,POS-C021300,C[C@H](CO)Nc1cc(I)c(Cl)cn1,train,13,0,2,434753 +pos,POS-C021301,C[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@H]2O)CO1,train,8,0,1,424349 +pos,POS-C021303,C[C@H](C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)CCC(=O)O)C(=O)O,train,8,0,1,340425 +pos,POS-C021304,C[C@H](C[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)C3CC[C@]12C)C(C)(C)O,train,8,0,1,401356 +pos,POS-C021305,C[C@H](Cc1cc2c(c(C(N)=O)c1)N(CCCO)CC2)NCCOc1ccccc1OCC(F)(F)F,train,16,0,1,381038 +pos,POS-C021306,C[C@H](Cc1cccc2c1cnn2C1CCCCO1)NC(=O)OC(C)(C)C,train,8,0,1,300227 +pos,POS-C021307,C[C@H](Cc1nc2c(cnn2-c2ccccc2Cl)c(=O)[nH]1)C(F)(F)F,train,5,0,1,512023 +pos,POS-C021308,C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)O,train,32,0,1,442609 +pos,POS-C021309,C[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@H](O)[C@@H]1O,train,8,0,1,48353 +pos,POS-C021310,C[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)O,train,5,0,1,511543 +pos,POS-C021311,C[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O,train,8,0,1,29354 +pos,POS-C021312,C[C@H](N)C(=O)N[C@@]1(C(=O)O)C[C@@H](Sc2ncn[nH]2)[C@H]2[C@H](C(=O)O)[C@H]21,train,5,0,1,47559 +pos,POS-C021313,C[C@H](N=C(NC#N)Nc1cccc2ncccc12)c1ccccc1,train,8,0,1,478271 +pos,POS-C021314,C[C@H](NC(=O)/C(C#N)=C/c1cccc(Br)n1)c1ccccc1,train,15,0,1,521815 +pos,POS-C021315,C[C@H](NC(=O)C(=O)Nc1ccccc1C(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F,train,8,0,1,385672 +pos,POS-C021317,C[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(cnn2-c2cccc(C(=O)N[C@@H]3CCOC3)c2)c1)c1ccc2c(c1)OCCO2,train,8,0,1,410381 +pos,POS-C021319,C[C@H](NC(=O)C(Cc1cc(=O)[nH]c2ccccc12)NC(=O)c1ccc(Cl)cc1)C(=O)O,train,5,0,1,331098 +pos,POS-C021322,C[C@H](NC(=O)CCC(F)(F)F)C(=O)N[C@@H]1C(=O)N(CCO)c2ncccc2-c2ccccc21,train,8,0,1,335643 +pos,POS-C021323,C[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O,train,5,0,1,436101 +pos,POS-C021324,C[C@H](NC(=O)CCc1ccc(F)c(F)c1)c1cncc(N2CCN(c3ccccn3)CC2)n1,train,8,0,1,366998 +pos,POS-C021326,C[C@H](NC(=O)CCn1ccc2ccc(OCc3ccccc3)cc21)C(=O)O,train,5,0,1,542194 +pos,POS-C021327,C[C@H](NC(=O)CN)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O,train,8,0,1,556056 +pos,POS-C021328,C[C@H](NC(=O)CN1C(=O)CCOc2ccccc21)c1ccccc1,train,5,0,1,252528 +pos,POS-C021329,C[C@H](NC(=O)CNC(=O)c1cccc(Cl)c1)c1ccccc1,train,5,0,1,166129 +pos,POS-C021333,C[C@H](NC(=O)N1CCCS(=O)(=O)CC1)c1ccccn1,train,8,0,1,50328 +pos,POS-C021337,C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)O,train,5,0,1,508426 +pos,POS-C021340,C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)O,train,5,0,1,29362 +pos,POS-C021341,C[C@H](NC(=O)[C@@H](O)c1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21,train,5,0,1,383773 +pos,POS-C021343,C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)O,train,8,0,1,500343 +pos,POS-C021345,C[C@H](NC(=O)[C@H]1NCC[C@@H]1O)c1ccc(-c2noc(CCC3CCCC3)n2)cc1,train,8,0,1,345156 +pos,POS-C021346,C[C@H](NC(=O)c1c(C(F)F)nn(C)c1Oc1cccc(C(F)(F)F)c1)c1ccc(C(=O)O)cc1,train,8,0,1,329097 +pos,POS-C021347,C[C@H](NC(=O)c1c(N)nn2cccnc12)c1cc2cccc(C#Cc3cnn(C)c3)c2c(=O)n1-c1ccccc1,train,4,0,1,405146 +pos,POS-C021348,C[C@H](NC(=O)c1c[nH]c(=O)c(C(F)(F)F)c1)C(=O)N1CCCC1,train,5,0,1,65805 +pos,POS-C021353,C[C@H](NC(=O)c1cnc2n1CCCC2)c1ccc(Cl)cn1,train,8,0,1,95279 +pos,POS-C021355,C[C@H](NCc1ccc(OCc2cccc(F)c2)cc1)C(N)=O,train,26,0,2,174679 +pos,POS-C021357,C[C@H](NCc1nc2ccc(Oc3cc(F)c(F)c(F)c3)nc2n1C1CCC1)C(N)=O,train,7,0,1,281788 +pos,POS-C021358,C[C@H](NP(=O)(OC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@@H]1O)Oc1cccc2ccccc12)C(=O)OCc1ccccc1,train,5,0,1,402392 +pos,POS-C021359,C[C@H](NP(=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(F)(F)[C@@H]1O)Oc1ccccc1)C(=O)OCc1ccccc1,train,8,0,1,378015 +pos,POS-C021360,C[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)NCC1(O)CCCC1,train,5,0,1,107771 +pos,POS-C021361,C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O,train,16,0,1,231381 +pos,POS-C021363,C[C@H](Nc1cc(-c2cnn(C)c2)cc(Nc2cnccn2)n1)c1ccc(F)cc1,train,21,0,1,308372 +pos,POS-C021364,C[C@H](Nc1cc(NS(=O)(=O)N2CCC2)nc(SCc2cccc(F)c2F)n1)[C@@H](O)CO,train,5,0,1,226900 +pos,POS-C021365,C[C@H](Nc1cc2c(-c3ccc4c(c3)OCO4)noc2cn1)c1ccccc1,train,5,0,1,304299 +pos,POS-C021366,C[C@H](Nc1ccc(C#N)n(C)c1=O)c1cc2cc(Cl)ccc2[nH]c1=O,train,5,0,1,201540 +pos,POS-C021367,C[C@H](Nc1ncnc2nc[nH]c12)c1cc2ccc(F)cc2nc1-c1ccccn1,train,8,0,1,303584 +pos,POS-C021368,C[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1,train,16,0,1,544409 +pos,POS-C021370,C[C@H](Nc1ncnc2sccc12)C(=O)O,train,8,0,1,446425 +pos,POS-C021371,C[C@H](O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O,train,5,0,1,450359 +pos,POS-C021373,C[C@H](O)C(O)(C(=O)OCc1ccccc1NC(=O)CCC(N)C(=O)O)[C@H](C)O,train,8,0,1,235102 +pos,POS-C021374,C[C@H](O)CN1CCN(C(=O)Nc2cc(F)cc(Cl)c2)CC1,train,5,0,1,510660 +pos,POS-C021375,C[C@H](O)CN1CCN(C(=O)Nc2ccc(-n3cnnn3)cc2)CC1,train,5,0,1,109304 +pos,POS-C021376,C[C@H](O)[C@@H](N)C(=O)O,train,5,0,1,424884 +pos,POS-C021377,C[C@H](O)[C@H](O)c1cnc2[nH]c(N)nc(=O)c2n1,train,5,0,1,440245 +pos,POS-C021378,C[C@H](O)c1nc(=O)c2ccccc2[nH]1,train,8,0,1,433 +pos,POS-C021382,C[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2ncc(C(F)(F)F)cc2F)CC1)C(F)(F)F,train,5,0,1,486189 +pos,POS-C021385,C[C@H](c1ccccc1)N(CC(N)=O)Cc1cn(C)nn1,train,5,0,1,73948 +pos,POS-C021386,C[C@H](c1ccccc1)N1C[C@H](C(=O)O)CC1=O,train,8,0,1,44297 +pos,POS-C021387,C[C@H](c1ccnc(Nc2nc3ccc(-c4cc(N(C)C)ncn4)cc3[nH]2)c1)N1CCN(C(=O)CC(F)(F)F)CC1,train,2,0,1,393120 +pos,POS-C021388,C[C@H]1C(=O)N2c3ccccc3[C@@]3(O)C[C@@H]4C(=O)N[C@](C)(c5nc6ccccc6c(=O)n54)N1[C@@H]23,train,5,0,1,363224 +pos,POS-C021389,C[C@H]1C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@](C)(O)[C@]1(C)O)[C@H]23,train,16,0,1,152180 +pos,POS-C021390,C[C@H]1CC(=O)C2=C(C1)C(O)C(O)[C@@]1(O)[C@H]2C(=O)c2cccc(O)c2[C@@H]1O,train,8,0,1,534271 +pos,POS-C021391,C[C@H]1CC=C[C@H]2[C@@H]3O[C@]3(C)[C@@H](C)[C@H]3[C@H](Cc4ccccc4)NC(=O)[C@]32OC(=O)OC=C[C@@](C)(O)C1=O,train,5,0,1,553145 +pos,POS-C021392,C[C@H]1CCCN1Cc1nc2ccc(NC(=O)c3ccc4c(cnn4C)c3)cc2[nH]1,train,5,0,1,338410 +pos,POS-C021394,C[C@H]1CCN1c1nc(N2C[C@@H]3C(CC(=O)O)[C@@H]3C2)cc(C(F)(F)F)n1,train,6,0,1,137390 +pos,POS-C021395,C[C@H]1CCN2C[C@]34C[C@@]5(C(=O)Nc6c5ccc5c6OC=CC(C)(C)O5)C(C)(C)C3C[C@]12C(=O)N4C,train,6,0,1,400095 +pos,POS-C021398,C[C@H]1CC[C@@H](CNc2ccc(Br)cn2)NC1,train,8,0,1,31117 +pos,POS-C021399,C[C@H]1CC[C@@H]2N(C1)C[C@@H]1[C@H]([C@@H](O)[C@H](O)[C@]3(O)[C@H]1C[C@@]14OC5(O)[C@@H](C[C@@H](O)[C@@H]31)[C@]4(C)CC[C@@H]5O)[C@]2(C)O,train,6,0,1,552803 +pos,POS-C021401,C[C@H]1CC[C@@H]2N(C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](CC(=O)[C@H]5C[C@@H](O)CC[C@@]54C)[C@@H]3CC[C@H]1[C@]2(C)O,train,5,0,1,497186 +pos,POS-C021404,C[C@H]1CC[C@@H]2N(C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](C[C@@H](O)[C@H]5C[C@@H](O)CC[C@@]54C)[C@@H]3CC[C@@H]1[C@]2(C)O,train,6,0,1,397286 +pos,POS-C021405,C[C@H]1CC[C@@H]2N(C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](C[C@H](O)[C@H]5C[C@@H](O)CC[C@@]54C)[C@@H]3CC[C@@H]1[C@]2(C)O,train,3,0,1,397283 +pos,POS-C021406,C[C@H]1CC[C@@H]2[C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC=C6CC(O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H]7O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)CC[C@]6(C)[C@H]5CC[C@]34C)N2C1,train,4,0,1,422728 +pos,POS-C021407,C[C@H]1CC[C@@H]2[C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]34C)N2C1,train,8,0,1,396984 +pos,POS-C021409,C[C@H]1CC[C@@]2(OC1)O[C@H]1CC3C4CC[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)C[C@]5(C)C4=CC(=O)[C@]3(C)[C@H]1[C@@H]2C,train,5,0,1,425073 +pos,POS-C021412,C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C[C@@H](O[C@@H]6O[C@H](C)[C@H](O)[C@H](O)[C@H]6O)[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C,train,8,0,1,419168 +pos,POS-C021413,C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C,train,5,0,1,554923 +pos,POS-C021414,C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C,train,5,0,1,499497 +pos,POS-C021416,C[C@H]1CC[C@H]2[C@H](C)[C@@H]3CC[C@@H]4[C@@H](C[C@H]5[C@H]4C[C@@H](O)[C@H]4C[C@@H](O)CC[C@@]45C)[C@@H]3CN2C1,train,8,0,1,497213 +pos,POS-C021418,C[C@H]1CC[C@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C,train,12,0,1,497207 +pos,POS-C021419,C[C@H]1CC[C@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C,train,6,0,1,425169 +pos,POS-C021420,C[C@H]1CN(C(=O)CCc2c[nH]c3ccccc23)C[C@@H]1C(=O)O,train,5,0,1,179813 +pos,POS-C021421,C[C@H]1CN(C(=O)OCc2ccccc2)[C@]12CCNC2,train,8,0,1,105709 +pos,POS-C021422,C[C@H]1CN(C(=O)c2cnc3[nH]c(=O)[nH]c3c2)CCN1S(C)(=O)=O,train,5,0,1,452146 +pos,POS-C021423,C[C@H]1CN(C2COC2)CCN1c1ccc(Nc2cc(-c3ccnc(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)c3CO)cn(C)c2=O)nc1,train,6,0,1,555666 +pos,POS-C021425,C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)NCC(=O)O)CC[C@@]1(C)c1cccc(O)c1,train,13,0,1,495359 +pos,POS-C021426,C[C@H]1CN(Cc2c(Cl)cccc2C(F)(F)F)C[C@@]1(CC(=O)O)C(=O)NC1CCN(CC2=CCCCC2)CC1,train,5,0,1,400438 +pos,POS-C021427,C[C@H]1CN(Cc2ccc(CC(=O)N3CCC(Nc4cccc(F)c4)CC3)cc2)CCN1,train,8,0,1,550799 +pos,POS-C021428,C[C@H]1CN(Cc2ccccc2)C[C@@H]1c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1,train,8,0,1,342407 +pos,POS-C021429,C[C@H]1CN(c2cccc(OCc3ccc(Cl)cc3F)n2)CCN1Cc1nc2ccc(C(=O)O)cc2n1C[C@@H]1CCO1,train,8,0,1,553778 +pos,POS-C021431,C[C@H]1CNC(=O)c2cnn3ccc(nc23)N[C@H](C)c2cc(F)ccc2O1,train,8,0,1,209778 +pos,POS-C021432,C[C@H]1CNCCCN1S(=O)(=O)c1cccc2cncc(F)c12,train,8,0,1,98800 +pos,POS-C021435,C[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(Cl)nc2n1,train,12,0,1,185983 +pos,POS-C021437,C[C@H]1CO[C@@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12,train,18,0,1,243100 +pos,POS-C021438,C[C@H]1COc2c(C3(N)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23,train,16,0,1,123553 +pos,POS-C021439,C[C@H]1COc2c(F)c(F)cc3c(=O)c(C(=O)Nc4ncccn4)cn1c23,train,5,0,1,156697 +pos,POS-C021440,C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23,train,29,0,1,474274 +pos,POS-C021442,C[C@H]1C[C@@H](n2c(Nc3ccc(OC(F)(F)F)cc3)nc3cc(CCC(=O)O)ccc32)CC(C)(C)C1,train,6,0,1,387146 +pos,POS-C021443,C[C@H]1C[C@@H]2[C@H]([C@@H](O)C[C@@]3(C)[C@H]2CC[C@]3(O)C(=O)CO)[C@@]2(C)C=CC(=O)C=C12,train,10,0,1,345572 +pos,POS-C021444,C[C@H]1C[C@@H]2[C@H]([C@@H](O)C[C@@]3(C)[C@H]2CC[C@]3(O)C(=O)COC(=O)CCC(=O)O)[C@@]2(C)C=CC(=O)C=C12,train,29,0,1,389012 +pos,POS-C021447,C[C@H]1C[C@H]2CSC(N)=N[C@@]2(c2nc(NC(=O)c3ccc(OC(F)F)cn3)cs2)CO1,train,8,0,1,212859 +pos,POS-C021448,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,train,13,0,1,344021 +pos,POS-C021450,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O,train,8,0,1,491126 +pos,POS-C021451,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(=O)C[C@]2(C)[C@@]1(O)C(=O)CO,train,13,0,1,343824 +pos,POS-C021452,C[C@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,train,16,0,1,342859 +pos,POS-C021453,C[C@H]1C[C@]2(C(=O)Nc3nn[nH]c3-c3ccnn3C)C[C@H]12,train,8,0,1,451977 +pos,POS-C021454,C[C@H]1Cc2c(C(=O)N3CCC(c4c[nH]c5ncccc45)CC3)n[nH]c2[C@@H](C)O1,train,8,0,1,320529 +pos,POS-C021457,C[C@H]1Cc2c(C(=O)N3CCn4c(Cc5ccccc5)nnc4C3)n[nH]c2[C@@H](C)O1,train,8,0,1,318819 +pos,POS-C021458,C[C@H]1Cc2c(C(=O)N3Cc4ccccc4CO3)n[nH]c2[C@@H](C)O1,train,5,0,1,175435 +pos,POS-C021459,C[C@H]1Cc2c(C(=O)NC3CCC(O)(C(F)(F)F)CC3)n[nH]c2[C@@H](C)O1,train,8,0,1,147947 +pos,POS-C021461,C[C@H]1Cc2c(C(=O)NCc3cccnc3-n3ccnc3)nn(C)c2[C@@H](C)O1,train,8,0,1,534959 +pos,POS-C021462,C[C@H]1Cc2c([nH]c3cc(Cl)c(F)cc23)[C@@]2(N1)C(=O)Nc1ccc(Cl)cc12,train,5,0,1,239119 +pos,POS-C021463,C[C@H]1Cc2ccccc2N1C(=O)Cc1nc(=O)cc(N2CCOCC2)[nH]1,train,5,0,1,260284 +pos,POS-C021465,C[C@H]1NCc2cc(-c3ccc4c(=O)c(C(=O)O)cn(C5CC5)c4c3OC(F)F)ccc21,train,16,0,1,348944 +pos,POS-C021466,C[C@H]1OCC(=O)N(Cc2ccccc2)[C@@H]1C(=O)NC1CC(C)(C)NC(C)(C)C1,train,8,0,1,491294 +pos,POS-C021467,C[C@H]1OCC(=O)N(Cc2ccccc2)[C@@H]1C(=O)O,train,8,0,1,44636 +pos,POS-C021469,C[C@H]1OCCO[C@H]1C(=O)N1CCC(c2ccccn2)CC1,train,8,0,1,148231 +pos,POS-C021470,C[C@H]1OCC[C@H]1NC(=O)NC1CC(c2ccc(Cl)c(Cl)c2)C1,train,5,0,1,141149 +pos,POS-C021471,C[C@H]1OC[C@]2(c3cc(NC(=O)c4cnc(C(F)F)cn4)ccc3F)N=C(N)SC[C@H]12,train,8,0,1,245339 +pos,POS-C021473,C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3C=CC3=C5CC(C)(C)CC[C@]5(CO)[C@@H](O)C[C@]34C)[C@]2(C)CO)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O,train,8,0,1,421217 +pos,POS-C021475,C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3C=CC3=C5CC(C)(C)CC[C@]5(CO)[C@H](O)C[C@]34C)[C@]2(C)CO)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O,train,5,0,1,421230 +pos,POS-C021479,C[C@H]1O[C@@H](O[C@H]2[C@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)O[C@@H](CO)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,train,5,0,1,393802 +pos,POS-C021481,C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,train,5,0,1,3431 +pos,POS-C021483,C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O,train,16,0,1,382949 +pos,POS-C021484,C[C@H]1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)CN(C)C(=O)c2ccc(F)cc21,train,16,0,1,306837 +pos,POS-C021486,C[C@H]1[C@H](C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@H]12,train,8,0,1,424115 +pos,POS-C021488,C[C@H]1[C@H](C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@@H](O)[C@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@H]12,train,4,0,1,407337 +pos,POS-C021490,C[C@H]1[C@H](N2CCS(=O)(=O)CC2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3,train,5,0,1,272842 +pos,POS-C021491,C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O,train,13,0,1,508193 +pos,POS-C021492,C[C@H]1[C@H](O)CN1C(c1ccccc1)c1ccccc1,train,8,0,1,524232 +pos,POS-C021494,C[C@H]1c2cccc(CCC(C)(C)O)c2C[C@H](CO)N1C(=O)Cc1c(Cl)cccc1Cl,train,5,0,1,549502 +pos,POS-C021496,C[C@](N)(C(=O)O)C1CCCCC1,train,5,0,1,443307 +pos,POS-C021497,C[C@](N)(C(=O)O)c1ccccc1,train,8,0,1,440333 +pos,POS-C021498,C[C@](N)(Cc1ccc(O)c(O)c1)C(=O)O,train,16,0,1,3988 +pos,POS-C021499,C[C@](N)(Cc1ccc(O)cc1)C(=O)O,train,5,0,1,3906 +pos,POS-C021500,C[C@](N)(Cc1ccc(OC(F)(F)F)cc1)C(=O)O,train,8,0,1,12763 +pos,POS-C021501,C[C@](N)(c1cc([N+](=O)[O-])ccc1F)C(F)(F)CO,train,8,0,1,1283 +pos,POS-C021502,C[C@](N)(c1ccc(Cl)cc1)[C@](C)(N)c1ccc(Cl)cc1,train,10,0,1,517557 +pos,POS-C021503,C[C@]1(C(=O)N(CCCC(=O)O)Cc2cccc(Cl)c2)CCN1C(=O)c1csc2ccccc12,train,5,0,1,376478 +pos,POS-C021504,C[C@]1(C(=O)O)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1,train,8,0,1,556088 +pos,POS-C021505,C[C@]1(COc2ccc(N3CCC(Oc4ccc(OC(F)(F)F)cc4)CC3)cc2)Cn2cc([N+](=O)[O-])nc2O1,train,13,0,1,376559 +pos,POS-C021506,C[C@]1(Cn2ccnn2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O,train,8,0,1,446956 +pos,POS-C021507,C[C@]1(O)CCC[C@@H]1n1c(=O)c(C(F)F)cc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc21,train,5,0,1,297617 +pos,POS-C021509,C[C@]1(c2ccccc2)C[C@H]1C(=O)NCc1cncc(O)c1,train,8,0,1,171348 +pos,POS-C021510,C[C@]1(c2nc3c(C(N)=O)cccc3[nH]2)CCCN1,train,10,0,1,45819 +pos,POS-C021512,C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO,train,10,0,1,324900 +pos,POS-C021513,C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)O,train,16,0,1,381356 +pos,POS-C021514,C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COP(=O)(O)O,train,13,0,1,325664 +pos,POS-C021516,C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F,train,13,0,1,488431 +pos,POS-C021517,C[C@]12C=CC(=O)N[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)Nc3cc(C(F)(F)F)ccc3C(F)(F)F)CC[C@@H]12,train,8,0,1,552168 +pos,POS-C021519,C[C@]12CCC(=O)C=C1C=C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)CCC(=O)O,train,8,0,1,345520 +pos,POS-C021520,C[C@]12CCC(=O)C=C1C=C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]21CCC(=O)O1,train,5,0,1,343785 +pos,POS-C021522,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3cccnc3)=CC[C@@H]12,train,8,0,1,369811 +pos,POS-C021524,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)O,train,10,0,1,382040 +pos,POS-C021526,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C)C(=O)CC[C@@H]12,train,5,0,1,269790 +pos,POS-C021527,C[C@]12CCC(=O)C=C1[C@@H]1C[C@@H]1[C@H]1[C@@H]3[C@@H]4C[C@@H]4[C@@]4(CCC(=O)O4)[C@@]3(C)CC[C@@H]12,train,5,0,1,494288 +pos,POS-C021528,C[C@]12CCC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@]2(O)CC#N,train,5,0,1,295826 +pos,POS-C021530,C[C@]12CCCN1S(=O)(=O)[C@H](C(=O)O)C2,train,5,0,1,501874 +pos,POS-C021531,C[C@]12CCC[C@@]3(COC1=O)[C@@H]1CC[C@@H]4C[C@@]1(CC[C@@H]32)C[C@@]4(C)O,train,5,0,1,301378 +pos,POS-C021532,C[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](CCCCCCCCC[S+]([O-])CCCC(F)(F)C(F)(F)F)[C@H]3[C@@H]1CC[C@@H]2O,train,11,0,1,411764 +pos,POS-C021533,C[C@]12CC[C@@H]3c4ccc(OC(=O)N(CCCl)CCCl)cc4CC[C@H]3[C@@H]1CC[C@@H]2OP(=O)(O)O,train,5,0,1,359947 +pos,POS-C021534,C[C@]12CC[C@H](O)CC1=CC[C@@H]1C2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O,train,5,0,1,360359 +pos,POS-C021535,C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3cccnc3)=CC[C@@H]12,train,11,0,1,371161 +pos,POS-C021536,C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(n3cnc4ccccc43)=CC[C@@H]12,train,8,0,1,388056 +pos,POS-C021537,C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O,train,5,0,1,360876 +pos,POS-C021539,C[C@]12CC[C@H](O)C[C@@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O,train,5,0,1,372252 +pos,POS-C021540,C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2C(=O)[C@@H](O)[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O,train,5,0,1,371568 +pos,POS-C021544,C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)[C@@H](O)[C@H]3O[C@]132,train,8,0,1,549861 +pos,POS-C021545,C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2C[C@@H](O)[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O,train,5,0,1,548285 +pos,POS-C021548,C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@@H](O)CC[C@@]43CO)[C@@]1(O)CC[C@@H]2c1ccc(=O)oc1,train,6,0,1,372261 +pos,POS-C021549,C[C@]12CN(C(=O)COC3CCCC3)C[C@H]1CN(S(=O)(=O)c1cccnc1)C2,train,8,0,1,270270 +pos,POS-C021551,C[C@]12C[C@@H](O)[C@@H]3C[C@@]1(O[C@@H]1O[C@H](COC(=O)c4ccccc4)[C@@H](O)[C@H](O)[C@H]1O)[C@]3(COC(=O)c1ccccc1)C(=O)O2,train,8,0,1,406062 +pos,POS-C021554,C[N+](C)(C)NCCC(=O)[O-],train,16,0,1,557488 +pos,POS-C021556,C[N+]1([O-])CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1,train,16,0,1,212627 +pos,POS-C021557,C[S+]([O-])/C=C/CCN=C=S,train,5,0,1,557631 +pos,POS-C021558,C[S+]([O-])CCC(N)C(=O)O,train,5,0,1,426910 +pos,POS-C021559,C[S+]([O-])CCCCCCN=C=S,train,5,0,1,436339 +pos,POS-C021561,C[S+]([O-])CCNC(=O)c1ccc2c(Br)cnn2c1,train,5,0,1,12347 +pos,POS-C021562,C[S+]([O-])CCNc1ccc2cc(Cl)cnc2n1,train,8,0,1,12608 +pos,POS-C021565,C[S+]([O-])Cc1cccc(C(=O)NS(=O)(=O)c2cccc3ncccc23)c1,train,5,0,1,204537 +pos,POS-C021567,C[S+]([O-])Cc1ccccc1NC(=O)NC1CC2CC1C1CCCC21,train,10,0,1,268240 +pos,POS-C021568,C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1,train,16,0,1,485565 +pos,POS-C021569,C[S+]([O-])c1cccc(C(=O)N2CCN(c3ccc(Cl)cn3)CC2)c1,train,8,0,1,170166 +pos,POS-C021570,C[S+]([O-])c1cccc(NS(=O)(=O)c2ccc(F)c3ncccc23)c1,train,4,0,1,119178 +pos,POS-C021571,C[S+]([O-])c1nncn1Cc1nc(N)c2c3c(sc2n1)CCCC3,train,5,0,1,67601 +pos,POS-C021572,C[S@@+]([O-])CCCCN=C=S,train,5,0,1,428762 +pos,POS-C021573,C[Se]CCC(N)C(=O)O,train,10,0,1,426874 +pos,POS-C021575,C[Si](C)(C)CCOCn1ccc2c(Cl)c(C(=O)O)cnc21,train,5,0,1,72971 +pos,POS-C021576,Cc1[nH]c(-c2ccc(Cl)cc2)cc1C(=O)NC1CCCC1,train,5,0,1,173957 +pos,POS-C021577,Cc1[nH]c(-c2ccccc2)nc1C(=O)NC1CC2(CCN(C)CC2)Oc2ccccc21,train,5,0,1,378850 +pos,POS-C021578,Cc1[nH]c(-c2nnc(C3CCC3)o2)c(C)c1S(=O)(=O)NCc1ccccc1F,train,5,0,1,255509 +pos,POS-C021579,Cc1[nH]c(-n2nc(C3CC3)cc2NC(=O)COc2ccccc2F)nc(=O)c1C,train,5,0,1,281939 +pos,POS-C021580,Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NCC(O)CN1CCOCC1,train,8,0,1,492777 +pos,POS-C021581,Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NCCN1CCCC1,train,29,0,1,339160 +pos,POS-C021582,Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NC[C@H](O)CN1CCOCC1,train,8,0,1,492769 +pos,POS-C021583,Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)N[C@H]1CCN(C(=O)N(C)C)C1,train,5,0,1,355619 +pos,POS-C021584,Cc1[nH]c(/C=C2\C(=O)Nc3ccc(S(=O)(=O)Cc4c(Cl)cccc4Cl)cc32)c(C)c1C(=O)N1CCC[C@@H]1CN1CCCC1,train,8,0,1,410497 +pos,POS-C021585,Cc1[nH]c(/C=C2\C(=O)Nc3ccc(S(=O)(=O)N(C)c4cccc(Cl)c4)cc32)c(C)c1C(=O)N1CCN(C)CC1,train,5,0,1,398679 +pos,POS-C021586,Cc1[nH]c(=O)[nH]c(=O)c1CC(=O)N1CC(C)CCCC1C,train,8,0,1,112424 +pos,POS-C021588,Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NCC(C)N1CCN(C)CC1,train,8,0,1,272095 +pos,POS-C021590,Cc1[nH]c(=O)c(C#N)cc1-c1ccc2nccn2c1,train,10,0,1,55678 +pos,POS-C021591,Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1,train,11,0,1,35301 +pos,POS-C021592,Cc1[nH]c(=O)c(C(=O)NC(C)C[S+](C)[O-])cc1-c1ccccc1,train,5,0,1,180085 +pos,POS-C021594,Cc1[nH]c(C(=O)N2CCC(CC(=O)N3CCCC3)CC2)c(C)c1C(=O)OC(C)C,train,5,0,1,346479 +pos,POS-C021595,Cc1[nH]c(C(=O)N2CCC(CC(=O)NC3CCCCCC3)CC2)c(C)c1C,train,5,0,1,347003 +pos,POS-C021597,Cc1[nH]c(C(=O)N2CCC(CC(=O)NCCN3CCCCCC3)CC2)c(C)c1C,train,5,0,1,361182 +pos,POS-C021598,Cc1[nH]c(C(=O)N2CCC(CC(=O)NCCc3c[nH]c4ccccc34)CC2)c(C)c1C,train,5,0,1,381164 +pos,POS-C021600,Cc1[nH]c(C(=O)NCc2ccccc2Cl)c(C)c1S(=O)(=O)N1CCCC1,train,5,0,1,223387 +pos,POS-C021601,Cc1[nH]c(C2CCN(S(=O)(=O)c3ccccc3)CC2)nc1C(=O)O,train,7,0,1,139289 +pos,POS-C021602,Cc1[nH]c(C=C2C(=O)Nc3ccccc32)c(C)c1CCC(=O)O,train,5,0,1,210164 +pos,POS-C021603,Cc1[nH]c(N2CCN(c3cccc(Cl)c3)CC2)nc(=O)c1C,train,5,0,1,136972 +pos,POS-C021604,Cc1[nH]c(SCc2ccccc2F)nc(=O)c1CC(=O)N1CCc2ccccc2C1,train,5,0,1,350745 +pos,POS-C021605,Cc1[nH]c2c(C)cccc2c(=O)c1CN1CC2(C)CC1CC(C)(C)C2,train,16,0,2,344985 +pos,POS-C021606,Cc1[nH]c2c(N3CCO[C@H](CO)C3)c(C#N)c(C(F)(F)F)nc2c1Cl,train,5,0,1,86842 +pos,POS-C021607,Cc1[nH]c2c(ccc3ccccc32)c(=O)c1CN1CC(C)OC(C)C1,train,16,0,2,317443 +pos,POS-C021608,Cc1[nH]c2cc(=O)[nH]n2c(=O)c1CCC(=O)N[C@H](CO)C(C)C,train,5,0,1,111231 +pos,POS-C021609,Cc1[nH]c2cc(=O)[nH]n2c(=O)c1CCC(=O)N[C@H](CO)Cc1ccccc1,train,5,0,1,260479 +pos,POS-C021610,Cc1[nH]c2ccc(-c3nnc(SCC(=O)NCCc4nc5ccccc5[nH]4)o3)cc2c1C,train,8,0,1,351537 +pos,POS-C021611,Cc1[nH]c2ccc(F)cc2c1-c1nc2c3cccnc3c3ncccc3c2[nH]1,train,8,0,1,544307 +pos,POS-C021612,Cc1[nH]c2ccc(N(C)C)cc2c(=O)c1CN1CC(C)OC(C)C1,train,8,0,1,270197 +pos,POS-C021614,Cc1[nH]c2ccc(OC(=O)N3CCOCC3)cc2c1C(=O)OC(C)C,train,10,0,2,475335 +pos,POS-C021615,Cc1[nH]c2ccc(OCC(C)C)cc2c(=O)c1CN1CCC(C)CC1,train,5,0,1,325732 +pos,POS-C021616,Cc1[nH]c2ccccc2c1/C=N/NC(=O)CCC(=O)Nc1ccccc1,train,8,0,1,283218 +pos,POS-C021617,Cc1[nH]c2ccccc2c1/C=N/NC(=O)c1cc(C(C)C)[nH]n1,train,8,0,1,176943 +pos,POS-C021618,Cc1[nH]c2ccccc2c1/C=N/NC(=O)c1csc2ccccc12,train,8,0,1,240452 +pos,POS-C021619,Cc1[nH]c2ccccc2c1C(=O)N1CCCC(CCC(=O)O)C1,train,13,0,1,224329 +pos,POS-C021620,Cc1[nH]c2ccccc2c1C(Nc1nccs1)c1ccncc1,train,5,0,1,204944 +pos,POS-C021621,Cc1[nH]c2ccccc2c1C(c1ccccn1)c1c(C)[nH]c2ccccc12,train,5,0,1,362973 +pos,POS-C021622,Cc1[nH]c2ccccc2c1C1=C(NCCc2ccc(F)cc2)C(=O)N(C)C1=O,train,5,0,1,331227 +pos,POS-C021623,Cc1[nH]c2ccccc2c1C1CCC(=O)N1Cc1ccccc1,train,5,0,1,282117 +pos,POS-C021624,Cc1[nH]c2ccccc2c1C1c2ccccc2C(=O)N1CCC(=O)O,train,5,0,1,277929 +pos,POS-C021625,Cc1[nH]c2ccccc2c1CC(=O)NC(CC(C)C)c1nnc2ccccn12,train,8,0,1,339947 +pos,POS-C021627,Cc1[nH]c2ccccc2c1CCNC(=O)c1ccccc1F,train,5,0,1,206329 +pos,POS-C021629,Cc1[nH]c2ccccc2c1C[C@H](NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](C)C(=O)O,train,8,0,1,322354 +pos,POS-C021634,Cc1[nH]ccc1C(=O)N1CCCC(S(C)(=O)=O)CC1,train,5,0,1,508348 +pos,POS-C021635,Cc1[nH]ccc2c1[nH]c1cc(=O)ccc12,train,8,0,1,21953 +pos,POS-C021636,Cc1[nH]cnc1CN1CCN(C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](Cc2ccccc2)C1=O,train,8,0,1,359823 +pos,POS-C021637,Cc1[nH]cnc1CN1CCc2c(c3ccccc3n2C)C1=O,train,16,0,1,171940 +pos,POS-C021640,Cc1[nH]n(-c2nc(-c3ccc(F)cc3)cs2)c(=O)c1CCC(=O)Nc1ccccc1F,train,8,0,1,544499 +pos,POS-C021641,Cc1[nH]n(-c2nc3c(Cl)c(Cl)ccc3[nH]2)c(=O)c1C1OC(=O)c2ccccc21,train,5,0,1,238628 +pos,POS-C021642,Cc1[nH]n2c(=O)cc(-c3ccccc3)nc2c1-c1ccccc1,train,6,0,1,240190 +pos,POS-C021644,Cc1[nH]nc(-c2c(C)sc(C)c2S(=O)(=O)NCc2ccc(Cl)cc2)c1C,train,8,0,1,216175 +pos,POS-C021645,Cc1[nH]nc(-c2ccc(Cl)cc2)c1CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,train,8,0,1,349670 +pos,POS-C021647,Cc1[nH]nc(-c2ccc(S(=O)(=O)N3CCOCC3)o2)c1C,train,8,0,1,47198 +pos,POS-C021648,Cc1[nH]nc(C(=O)N2CC(C)C2)c1Br,train,8,0,1,440816 +pos,POS-C021649,Cc1[nH]nc(C(=O)N2CCC(Oc3ccccc3Cl)CC2)c1C,train,16,0,1,178410 +pos,POS-C021650,Cc1[nH]nc(C(C)C)c1C(=O)O,train,8,0,1,558365 +pos,POS-C021653,Cc1[nH]nc(C(F)(F)F)c1Cc1sc2c(c1C(=O)O)c(=O)n(C)c(=O)n2C(C)C,train,10,0,2,166656 +pos,POS-C021654,Cc1[nH]nc(C(F)F)c1C(=O)O,train,5,0,1,429792 +pos,POS-C021655,Cc1[nH]nc(C(F)F)c1NC(=O)CC1CCOCC1,train,5,0,1,30147 +pos,POS-C021657,Cc1[nH]nc(NC(=O)c2ccc(CN3CCCC3=O)cc2)c1C,train,8,0,1,180945 +pos,POS-C021658,Cc1[nH]nc(NC(=O)c2cccn(CC(C)C)c2=O)c1Cl,train,5,0,1,454413 +pos,POS-C021659,Cc1[nH]nc2c1C(c1cc(CO)cc(-c3ccccc3)c1)(C(C)C)C(C#N)=C(N)O2,train,8,0,1,493686 +pos,POS-C021660,Cc1[nH]nc2c1NC(=O)C(C#N)C2c1c(F)cccc1Cl,train,5,0,1,55228 +pos,POS-C021661,Cc1[nH]nc2c1[C@@](c1cc(CO)cc(-c3ccccc3)c1)(C(C)C)C(C#N)=C(N)O2,train,5,0,1,493694 +pos,POS-C021664,Cc1[nH]nc2ccc(-c3cncc(OC[C@@H](N)Cc4c[nH]c5ccccc45)c3)cc12,train,5,0,1,364824 +pos,POS-C021665,Cc1[nH]nc2ccc(C(=O)O)cc12,train,8,0,1,445294 +pos,POS-C021666,Cc1[nH]nc2ncc(C(=O)N(Cc3ccccn3)C(C)C)cc12,train,8,0,1,176765 +pos,POS-C021667,Cc1[nH]nc2ncc(C(=O)N3CCC[C@H]3c3ccc(Cl)cc3)cc12,train,5,0,1,205772 +pos,POS-C021669,Cc1[nH]nc2ncc(NC(=O)C3CCn4cncc4C3)cc12,train,8,0,1,94440 +pos,POS-C021670,Cc1[nH]nc2ncc(NCc3ccc4occc4c3)cc12,train,8,0,1,461590 +pos,POS-C021672,Cc1[nH]ncc1-c1cc2nc([C@H]3CC4CCN3CC4)[nH]c(=O)c2s1,train,4,0,1,177585 +pos,POS-C021675,Cc1[nH]ncc1C(=O)N1CCCC1c1cccnc1,train,8,0,1,66953 +pos,POS-C021676,Cc1[nH]ncc1C(=O)N1C[C@H]2COC[C@@]2(C(=O)O)C1,train,5,0,1,27845 +pos,POS-C021678,Cc1[nH]ncc1C(=O)Nc1cccc(-c2cnco2)c1,train,5,0,1,58197 +pos,POS-C021679,Cc1[nH]ncc1C(=O)O,train,8,0,1,557205 +pos,POS-C021680,Cc1[nH]ncc1C1CCN(C(=O)Nc2ccc3ccc(=O)n(C)c3c2)CC1,train,8,0,1,290431 +pos,POS-C021682,Cc1[nH]ncc1C1CCN(Cc2nc3cc(-c4ccc(F)cc4)sc3c(=O)[nH]2)CC1,train,8,0,1,333884 +pos,POS-C021683,Cc1[nH]ncc1C1CCN(c2ncnc3c(F)cccc23)CC1,train,6,0,1,171149 +pos,POS-C021684,Cc1[nH]ncc1CCCNC(=O)CCNC(=O)c1cc2cccc([N+](=O)[O-])c2[nH]1,train,8,0,1,535026 +pos,POS-C021685,Cc1[nH]ncc1CCCNC(=O)N1CCCCC1C,train,8,0,1,79239 +pos,POS-C021686,Cc1[nH]ncc1CCCNCc1ccc(-c2nc3ccccc3s2)o1,train,8,0,1,254329 +pos,POS-C021687,Cc1[nH]ncc1CN(C)c1nc(C2CC2)nc2c1CCC2,train,8,0,1,146221 +pos,POS-C021689,Cc1[nH]ncc1CNC(=O)N1CCCCC1CCC(=O)O,train,5,0,1,78256 +pos,POS-C021690,Cc1[nH]ncc1CNC(=O)N1CCCN(S(C)(=O)=O)CC1,train,8,0,1,33173 +pos,POS-C021692,Cc1[nH]ncc1CNC(=O)NC1CCC(c2ccccc2)CC1,train,8,0,1,476064 +pos,POS-C021695,Cc1[nH]ncc1CNS(=O)(=O)c1cn(C)cn1,train,5,0,1,441873 +pos,POS-C021697,Cc1c(-c2c(-c3ccc(F)o3)sc3ncnc(O[C@H](Cc4ccccc4OCc4ccnn4CC(F)(F)F)C(=O)O)c23)ccc(OCCN2CCN(C)CC2)c1Cl,train,4,0,1,499455 +pos,POS-C021699,Cc1c(-c2ccc(-c3ccccc3F)cc2)nc2ccc(F)cc2c1C(=O)O,train,8,0,1,347491 +pos,POS-C021700,Cc1c(-c2ccc(C(N)=O)c3[nH]c4cc(C(C)(C)O)ccc4c23)cccc1-n1cnc2ccccc2c1=O,train,5,0,1,408340 +pos,POS-C021702,Cc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cnn1CC12CC3CC(CC(C3)C1)C2,train,4,0,1,417733 +pos,POS-C021703,Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCN3CCCCCC3)cc2)c2ccc(O)cc12,train,22,0,1,406181 +pos,POS-C021704,Cc1c(-c2ccc3c(c2)CN(C2CC2)C3=O)nnn1-c1cccnc1F,train,8,0,1,532768 +pos,POS-C021706,Cc1c(-c2cccc(NC(=O)CC(C)(C)C)c2)nc2ncccn12,train,5,0,1,259751 +pos,POS-C021707,Cc1c(-c2cccc(NC(=O)c3cccs3)c2)nc2ncccn12,train,5,0,1,200906 +pos,POS-C021708,Cc1c(-c2cccc(S(=O)(=O)N(C)C)c2)c2ncccc2n1C/C(F)=C/CN,train,8,0,1,289122 +pos,POS-C021709,Cc1c(-c2ccccc2)n[nH]c1C(=O)O,train,9,0,1,503712 +pos,POS-C021711,Cc1c(-c2ccccc2)oc2c(C(=O)OCCN3CCCCC3)cccc2c1=O,train,13,0,1,366848 +pos,POS-C021712,Cc1c(-c2ccnc3ncnn23)sc2nc3ccccc3n12,train,4,0,1,455867 +pos,POS-C021713,Cc1c(-c2ccnn2C)cc(C(=O)NCc2ccc(S(C)(=O)=O)cn2)c(=O)n1-c1cccc(C(F)(F)F)c1,train,5,0,1,374314 +pos,POS-C021714,Cc1c(-c2nc(-c3ccccc3)no2)nnn1-c1ccc(Br)cc1F,train,5,0,1,155854 +pos,POS-C021717,Cc1c(-c2nn3c(CSC(C)C)nnc3s2)oc2ccccc12,train,5,0,1,128840 +pos,POS-C021718,Cc1c(-c2nnc3n2N=C(c2ccccc2)CS3)oc2ccccc12,train,8,0,1,477747 +pos,POS-C021722,Cc1c(/C=N/NC(=O)C(C)(C)Oc2ccc(Cl)cc2)cnn1C,train,8,0,1,137044 +pos,POS-C021724,Cc1c(Br)c(-c2nnc(NCC(C)C)s2)nn1C,train,13,0,1,17069 +pos,POS-C021725,Cc1c(Br)c(Br)c2c3c1nc(N1CCNCC1)n3CCC2,train,5,0,1,98008 +pos,POS-C021727,Cc1c(Br)c(C(=O)N2CCN3CCCC3C2)nn1C,train,10,0,1,49800 +pos,POS-C021728,Cc1c(Br)c(C(=O)NCc2cc3cc(Cl)ccc3[nH]2)nn1C,train,5,0,1,456367 +pos,POS-C021729,Cc1c(Br)c(C(=O)NCc2ccccn2)nn1C,train,8,0,1,24878 +pos,POS-C021730,Cc1c(Br)c(C(=O)Nc2cccnc2Cl)nn1C,train,5,0,1,447614 +pos,POS-C021732,Cc1c(Br)ccc(F)c1C(=O)N(C)CC(C)(CO)CO,train,8,0,1,454816 +pos,POS-C021734,Cc1c(Br)cccc1C(=O)N1CC(n2nccn2)C1,train,5,0,1,39233 +pos,POS-C021735,Cc1c(C#N)c(N)c(C(=O)c2ccc(Br)cc2)n1-c1ccc(Cl)cc1,train,5,0,1,477566 +pos,POS-C021736,Cc1c(C#N)c(N)c(C(=O)c2ccccc2)n1-c1ccccc1,train,8,0,1,240174 +pos,POS-C021737,Cc1c(C#N)c(O)c(Cc2ccccc2)c(=O)n1-c1ccccc1,train,8,0,1,537217 +pos,POS-C021738,Cc1c(C#N)c2c3ccccc3ccn2c1C(=O)c1ccccc1,train,5,0,1,302617 +pos,POS-C021739,Cc1c(C#N)cccc1-c1cc(-c2cn(Cc3cccc(C(C)(C)O)n3)nn2)nc(N)n1,train,8,0,1,351619 +pos,POS-C021740,Cc1c(C#N)cccc1C(=O)N1CCC(c2ccccc2)C1,train,8,0,1,245934 +pos,POS-C021741,Cc1c(C#N)cccc1C(=O)Nc1ccc(-n2ccnc2C)c(F)c1,train,5,0,1,477860 +pos,POS-C021742,Cc1c(C#N)cccc1C(=O)Nc1cn[nH]c1-c1ccccc1F,train,5,0,1,199065 +pos,POS-C021745,Cc1c(C(=O)N(C)Cc2cn[nH]c2)oc2ccc(F)cc12,train,8,0,1,87632 +pos,POS-C021746,Cc1c(C(=O)N(C)Cc2ncn[nH]2)cnn1C(C)C,train,8,0,1,31768 +pos,POS-C021747,Cc1c(C(=O)N(C)c2cnn(C)c2)cnn1CC(C)C,train,8,0,1,77114 +pos,POS-C021750,Cc1c(C(=O)N2CC=C(c3ccccc3)CC2)nnn1C(C)C,train,5,0,1,475443 +pos,POS-C021751,Cc1c(C(=O)N2CCC(C)(CN)C2)nnn1-c1ccc2ncccc2c1,train,8,0,1,260650 +pos,POS-C021753,Cc1c(C(=O)N2CCC(F)(F)C(CO)C2)nnn1CC1CCCC1,train,8,0,1,464347 +pos,POS-C021754,Cc1c(C(=O)N2CCC(c3ccc4cccnc4n3)CC2)cnn1-c1ccccc1,train,8,0,1,364829 +pos,POS-C021755,Cc1c(C(=O)N2CCCC(C)(O)CC2)cnn1C,train,8,0,1,51929 +pos,POS-C021756,Cc1c(C(=O)N2CCCC(c3n[nH]c(C4CC4)n3)C2)oc2ccc(F)cc12,train,8,0,1,284585 +pos,POS-C021757,Cc1c(C(=O)N2CCCC2)c(C(F)(F)F)nn1C1CCN(C)CC1,train,16,0,1,150219 +pos,POS-C021758,Cc1c(C(=O)N2CCCC2c2cccn2C)cccc1S(N)(=O)=O,train,5,0,1,183664 +pos,POS-C021760,Cc1c(C(=O)N2CCCCC2CO)cnc2ccccc12,train,8,0,1,179673 +pos,POS-C021761,Cc1c(C(=O)N2CCC[C@H]2C(=O)O)oc2c(F)cccc12,train,5,0,1,456536 +pos,POS-C021762,Cc1c(C(=O)N2CCN(C)CC2)sc2ncn(C)c(=O)c12,train,8,0,1,72205 +pos,POS-C021763,Cc1c(C(=O)N2CCN(CC(C)O)CC2)c2ccccc2n(C)c1=O,train,8,0,1,267038 +pos,POS-C021764,Cc1c(C(=O)N2CCN(CC(F)(F)F)CC2)cnn1-c1nn2cccc2c(=O)[nH]1,train,8,0,1,523593 +pos,POS-C021765,Cc1c(C(=O)N2CCN(c3ccccn3)CC2)sc2nc3n(c(=O)c12)CCC3,train,5,0,1,285455 +pos,POS-C021766,Cc1c(C(=O)N2CCNCC2)oc2c(Cl)cccc12,train,8,0,1,509666 +pos,POS-C021767,Cc1c(C(=O)N2CCOCC2)sc(NC(=O)C2CC2)c1C#N,train,5,0,1,96798 +pos,POS-C021769,Cc1c(C(=O)N2CCOc3ccc(-c4ccc(N)nc4)cc3C2)ccc(S(C)(=O)=O)c1F,train,4,0,1,350804 +pos,POS-C021771,Cc1c(C(=O)N2Cc3nn(C(C)(C)C)c(-n4cccc4)c3C2)cnn1-c1ccccc1,train,8,0,1,367527 +pos,POS-C021773,Cc1c(C(=O)NC(C)c2ccc(Cl)cc2)cnn1-c1ccccc1,train,5,0,1,244855 +pos,POS-C021774,Cc1c(C(=O)NC(C)c2ccc3c(c2)CCCC3)cnn1-c1ccncc1,train,7,0,1,490419 +pos,POS-C021775,Cc1c(C(=O)NC(C)c2ccccc2)cnn1-c1ccccn1,train,8,0,1,211525 +pos,POS-C021776,Cc1c(C(=O)NC(C)c2ccsc2)nnn1-c1ccc2c(c1)OCCO2,train,5,0,1,211639 +pos,POS-C021777,Cc1c(C(=O)NC(CO)c2ccc(F)cc2)nnn1-c1cccc2cnccc12,train,8,0,1,305291 +pos,POS-C021779,Cc1c(C(=O)NC2(CCO)CCOC2)n[nH]c1C(F)(F)F,train,5,0,1,29096 +pos,POS-C021780,Cc1c(C(=O)NC23CC4CC(CC(C4)C2)C3)nnn1C1CCNCC1,train,5,0,1,272036 +pos,POS-C021781,Cc1c(C(=O)NC2CCC(C(F)F)CC2)[nH]c(=O)c2ccccc12,train,8,0,1,216379 +pos,POS-C021784,Cc1c(C(=O)NC2CCN(C(=O)C3CC3)CC2C)cnn1-c1ccncc1,train,8,0,1,295448 +pos,POS-C021785,Cc1c(C(=O)NCC(C(=O)O)c2ccccc2)cnn1C(C)(C)C,train,8,0,1,228189 +pos,POS-C021786,Cc1c(C(=O)NCCN2CCCC2)nnn1-c1cccc(Cl)c1,train,8,0,1,141453 +pos,POS-C021787,Cc1c(C(=O)NCCS(N)(=O)=O)ccc2cncn12,train,8,0,1,16047 +pos,POS-C021788,Cc1c(C(=O)NCCc2ccccc2)nnn1-c1ccc2noc(-c3ccccc3)c2c1,train,8,0,1,374176 +pos,POS-C021789,Cc1c(C(=O)NCCn2cc(-c3ccccc3)nn2)cnn1C(C)C,train,8,0,1,226243 +pos,POS-C021791,Cc1c(C(=O)NCc2ccc(-n3ccnc3)nc2)cnn1Cc1ccccc1,train,8,0,1,309217 +pos,POS-C021792,Cc1c(C(=O)NCc2cccc(N(C)C)n2)oc2ccccc12,train,8,0,1,473669 +pos,POS-C021794,Cc1c(C(=O)NCc2ncccc2N(C)C)cnn1C1CCCC1,train,8,0,1,233556 +pos,POS-C021795,Cc1c(C(=O)NCc2nccnc2-c2ccco2)cnn1-c1ccccc1,train,8,0,1,276819 +pos,POS-C021798,Cc1c(C(=O)N[C@@H](C)C(=O)O)sc2ccc(F)cc12,train,5,0,1,38375 +pos,POS-C021799,Cc1c(C(=O)N[C@@H](C)c2ccc(C(F)(F)F)nc2)cnn1C,train,8,0,1,63452 +pos,POS-C021800,Cc1c(C(=O)N[C@@H]2C[C@H]2c2cccc(F)c2)nnn1Cc1ccc(F)cc1,train,5,0,1,277361 +pos,POS-C021801,Cc1c(C(=O)Nc2[nH]nc3c2c(-c2ccccc2)nn3C)nnn1C(C)C,train,5,0,1,219824 +pos,POS-C021802,Cc1c(C(=O)Nc2cc(F)cc(F)c2)cnn1-c1ccccc1,train,8,0,1,157611 +pos,POS-C021803,Cc1c(C(=O)Nc2ccc(-n3cncn3)c(Cl)c2)nnn1-c1cccc2ncccc12,train,5,0,1,302780 +pos,POS-C021804,Cc1c(C(=O)Nc2ccc(C(C)(C)C)cc2)cnn1-c1ccccc1,train,8,0,1,315557 +pos,POS-C021806,Cc1c(C(=O)Nc2ccc(CO)cc2)nnn1Cc1ccc(Cl)c(Cl)c1,train,5,0,1,202914 +pos,POS-C021807,Cc1c(C(=O)Nc2ccc(F)cc2)cnc2nc(-c3cccnc3)nn12,train,6,0,1,199125 +pos,POS-C021811,Cc1c(C(=O)Nc2ccc(OC(F)F)nc2)cnn1C1CCOCC1,train,8,0,1,133924 +pos,POS-C021812,Cc1c(C(=O)Nc2ccc(Oc3ccnc4[nH]cc(-c5ccccc5)c34)c(F)c2)c(=O)n(-c2ccc(F)cc2)n1C,train,6,0,1,408153 +pos,POS-C021813,Cc1c(C(=O)Nc2ccc(Oc3ccnc4cc(OCC(C)(C)O)ccc34)c(F)c2)c(=O)n(-c2ccccc2)n1C,train,10,0,1,408522 +pos,POS-C021815,Cc1c(C(=O)Nc2ccc3ccccc3c2)cnn1-c1ccccn1,train,8,0,1,275655 +pos,POS-C021816,Cc1c(C(=O)Nc2cccc(C(=O)Nc3ccncc3)c2)cnn1-c1ccc(=O)[nH]n1,train,8,0,1,304476 +pos,POS-C021817,Cc1c(C(=O)Nc2cccc(C(F)(F)F)c2)cc(-c2ccccc2)n1CCCN1CCOCC1,train,8,0,1,386138 +pos,POS-C021818,Cc1c(C(=O)Nc2cccc3ccccc23)nnn1-c1ccc(OC(F)F)cc1,train,5,0,1,303402 +pos,POS-C021821,Cc1c(C(=O)Nc2cccnc2)oc2ccc(Br)cc12,train,8,0,1,81984 +pos,POS-C021822,Cc1c(C(=O)Nc2cccnc2Cl)cnn1-c1ccccn1,train,5,0,1,83405 +pos,POS-C021825,Cc1c(C(=O)O)c(O)cc2c1C(=O)c1c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c(O)c1C2=O,train,5,0,1,332186 +pos,POS-C021826,Cc1c(C(=O)O)cc(Cl)cc1S(=O)(=O)NCC[S+](C)[O-],train,5,0,1,15570 +pos,POS-C021827,Cc1c(C(=O)O)ccc2cnc(C3CC3)n12,train,8,0,1,24091 +pos,POS-C021828,Cc1c(C(=O)O)ccc2cncn12,train,8,0,1,445373 +pos,POS-C021829,Cc1c(C(=O)O)cccc1-c1ccccn1,train,8,0,1,37379 +pos,POS-C021831,Cc1c(C(=O)O)ccn1C(C)C,train,5,0,1,441955 +pos,POS-C021832,Cc1c(C(=O)O)ccn1C1CC1,train,5,0,1,440312 +pos,POS-C021834,Cc1c(C(=O)O)cnc2ccccc12,train,8,0,1,448741 +pos,POS-C021835,Cc1c(C(=O)O)cnc2ccnn12,train,8,0,1,438063 +pos,POS-C021836,Cc1c(C(=O)O)cnn1-c1ccc(C(=O)N(C)Cc2ccoc2)cc1,train,5,0,1,207568 +pos,POS-C021837,Cc1c(C(=O)O)cnn1-c1ccc(Cl)cc1,train,8,0,1,20524 +pos,POS-C021838,Cc1c(C(=O)O)cnn1-c1ccc(F)cc1F,train,8,0,1,19865 +pos,POS-C021839,Cc1c(C(=O)O)cnn1-c1cccc(Cl)c1,train,8,0,1,20537 +pos,POS-C021842,Cc1c(C(=O)O)cnn1-c1ccccn1,train,8,0,1,9326 +pos,POS-C021843,Cc1c(C(=O)O)cnn1C,train,8,0,1,430570 +pos,POS-C021844,Cc1c(C(=O)O)cnn1C(C)(C)C,train,8,0,1,442413 +pos,POS-C021845,Cc1c(C(=O)O)cnn1C(C)C,train,8,0,1,558491 +pos,POS-C021846,Cc1c(C(=O)O)cnn1C(C)C(C)C,train,9,0,1,503186 +pos,POS-C021847,Cc1c(C(=O)O)cnn1C1CCCC1,train,8,0,1,502916 +pos,POS-C021848,Cc1c(C(=O)O)cnn1C1CCCCC1,train,8,0,1,448277 +pos,POS-C021852,Cc1c(C(=O)O)cnn1CCO,train,5,0,1,558069 +pos,POS-C021853,Cc1c(C(=O)O)nnn1-c1ccc(Cl)cc1F,train,8,0,1,6666 +pos,POS-C021856,Cc1c(C(=O)O)nnn1-c1ccc(F)cc1,train,5,0,1,7898 +pos,POS-C021857,Cc1c(C(=O)O)nnn1-c1cccc(Cl)c1,train,8,0,1,7624 +pos,POS-C021858,Cc1c(C(=O)O)nnn1-c1ccccc1Cl,train,8,0,1,7632 +pos,POS-C021859,Cc1c(C(=O)O)nnn1C,train,5,0,1,427737 +pos,POS-C021860,Cc1c(C(=O)O)nnn1C(C)C,train,5,0,1,431323 +pos,POS-C021861,Cc1c(C(=O)O)nnn1CC1CCCC1,train,8,0,1,4910 +pos,POS-C021863,Cc1c(C(=O)O)nnn1Cc1ccncc1,train,5,0,1,691 +pos,POS-C021866,Cc1c(C(=O)O)oc2ccccc2c1=O,train,5,0,1,20295 +pos,POS-C021867,Cc1c(C(=O)O)sc2cncn12,train,8,0,1,432867 +pos,POS-C021868,Cc1c(C(=O)O)sc2nc(SCC(N)=O)n(C3CCCCC3)c(=O)c12,train,5,0,1,139459 +pos,POS-C021873,Cc1c(C(=O)c2cccc3ccccc23)c2cccc3c2n1[C@H](CN1CCOCC1)CO3,train,8,0,1,391642 +pos,POS-C021874,Cc1c(C(=O)c2ccccc2)oc2cc(NC(=O)C(C)C)ccc12,train,8,0,1,280939 +pos,POS-C021875,Cc1c(C(=S)Nc2ccccc2)cnn1-c1ccc(Br)cc1,train,5,0,1,158492 +pos,POS-C021876,Cc1c(C(C)C)c(=O)n(-c2ccccc2)n1C,train,15,0,1,71466 +pos,POS-C021879,Cc1c(C(C)NC(=O)N2CCN(c3ccc(C#N)cn3)CC2)cnn1C,train,5,0,1,475940 +pos,POS-C021880,Cc1c(C(C)NC(=O)NC2CCN(S(C)(=O)=O)CC2)cnn1C,train,8,0,1,511742 +pos,POS-C021881,Cc1c(C(C)NC(=O)c2onc3c2CCCC3)cnn1-c1ccc(F)cc1,train,8,0,1,284572 +pos,POS-C021885,Cc1c(C(NC(=O)NC2CCC(O)CC2)C(C)C)oc2ccccc12,train,5,0,1,298834 +pos,POS-C021888,Cc1c(C)c(C)c(S(=O)(=O)NCC(c2cccn2C)N2CCCC2)c(C)c1C,train,8,0,1,346436 +pos,POS-C021889,Cc1c(C)c(C)c(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(C)CCO3)c(C)c1C,train,8,0,1,488262 +pos,POS-C021890,Cc1c(C)c(C)n(C(=O)c2ccc(C(C)(C)C)cc2)c(=O)c1C#N,train,5,0,1,287004 +pos,POS-C021891,Cc1c(C)c(CSc2nccn2C)c(C)c(C)c1CSc1nccn1C,train,8,0,1,297136 +pos,POS-C021892,Cc1c(C)c(NCC(=O)N(C)C2CCN(Cc3ccc(C(N)=O)cc3)CC2)c(C)c(C)c1N,train,5,0,1,389462 +pos,POS-C021893,Cc1c(C)c2c(c(C)c1O)CCC(C)(C(=O)NCCn1cccn1)O2,train,8,0,1,267124 +pos,POS-C021894,Cc1c(C)c2ccc(OC(C)C(=O)N[C@@H](CC(C)C)C(=O)O)c(C)c2oc1=O,train,8,0,1,323826 +pos,POS-C021895,Cc1c(C)c2ccc(OC(C)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)c(C)c2oc1=O,train,5,0,1,385291 +pos,POS-C021897,Cc1c(C)c2ccc(OC(C)C(=O)N[C@@H](Cc3ccccc3)C(=O)O)c(C)c2oc1=O,train,5,0,1,549073 +pos,POS-C021898,Cc1c(C)c2ccc(OCC(=O)NCCN(C)C)c(C)c2oc1=O,train,8,0,1,231326 +pos,POS-C021901,Cc1c(C)n(C2CCCC2)c2ncnc(N3CCCN(C)CC3)c12,train,8,0,1,536837 +pos,POS-C021902,Cc1c(C)n(CC(O)CN2CCc3ccccc3C2)c2ccccc12,train,8,0,1,490624 +pos,POS-C021903,Cc1c(C)n(CCCN2CCN(C)CC2)c2ccc(Oc3cccc(C(=O)N4CCN(CCc5ccc(F)cc5)CC4)c3)cc12,train,4,0,1,417288 +pos,POS-C021904,Cc1c(C)n(CCc2ccccc2)c2ncnc(N3CCN(C)CC3)c12,train,8,0,1,323375 +pos,POS-C021906,Cc1c(C)n(Cc2ccncc2)c2ncnc(NCCCN3CCOCC3)c12,train,8,0,1,324494 +pos,POS-C021907,Cc1c(C)n2c(CCl)c(C)c(=O)n2c1=O,train,5,0,1,1135 +pos,POS-C021908,Cc1c(C)n2c3c(=O)n(C)c(=O)n(C)c3nc2n1CCN1CCN(C(=O)c2ccco2)CC1,train,5,0,1,342612 +pos,POS-C021909,Cc1c(C)n2c3c(=O)n(CC(=O)O)c(=O)n(C)c3nc2n1C(C)C,train,5,0,1,104239 +pos,POS-C021911,Cc1c(C)n2c3c(=O)n(CCC(C)C)c(=O)n(C)c3nc2n1Cc1ccco1,train,5,0,1,295642 +pos,POS-C021913,Cc1c(C2(c3cc(C(C)C)c(O)c(Br)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c(O)c1Br,train,4,0,1,392159 +pos,POS-C021914,Cc1c(C2C(C(=O)O)CC(=O)N2C)cnn1C,train,8,0,1,16441 +pos,POS-C021915,Cc1c(C2CCCCC2)noc1NS(=O)(=O)c1ccccc1,train,5,0,1,142518 +pos,POS-C021919,Cc1c(CC(=O)N(C)C2CCS(=O)(=O)C2)c(=O)oc2cc3occ(-c4ccc(F)cc4)c3cc12,train,5,0,1,374395 +pos,POS-C021921,Cc1c(CC(=O)N2CCN(CCc3ccccn3)CC2)c(=O)oc2cc(O)c(Cl)cc12,train,8,0,1,353152 +pos,POS-C021922,Cc1c(CC(=O)NCCCC[C@H](NC(=O)[C@@H](C)N)C(=O)O)c(=O)oc2cc(N)ccc12,train,8,0,1,324448 +pos,POS-C021923,Cc1c(CC(=O)NCCCN2CCOCC2)c(=O)oc2c(C)c(O)ccc12,train,8,0,1,296746 +pos,POS-C021925,Cc1c(CC(=O)NS(=O)(=O)c2cc(Br)cc(C#N)c2)cnn1C,train,5,0,1,58643 +pos,POS-C021927,Cc1c(CC(=O)N[C@H](CCCNC(N)=O)C(=O)O)c(=O)oc2cc(O)ccc12,train,5,0,1,530709 +pos,POS-C021928,Cc1c(CC(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)c(=O)oc2cc(O)c(Cl)cc12,train,5,0,1,348363 +pos,POS-C021929,Cc1c(CC(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)c(=O)oc2cc(O)ccc12,train,8,0,1,349309 +pos,POS-C021931,Cc1c(CC(=O)N[C@H](Cc2ccccc2)C(=O)O)c(=O)oc2cc3occ(-c4ccccc4)c3cc12,train,8,0,1,401631 +pos,POS-C021932,Cc1c(CC(=O)O)c2cccnc2n1Cc1ccc(S(C)(=O)=O)cc1C(F)(F)F,train,8,0,1,243149 +pos,POS-C021933,Cc1c(CC(=O)O)cnn1C,train,8,0,1,557699 +pos,POS-C021934,Cc1c(CC(=O)O)nnn1-c1cccc(Cl)c1,train,8,0,1,447674 +pos,POS-C021936,Cc1c(CC(=S)N2CCOCC2)c(=O)n(-c2ccccc2)n1C,train,8,0,1,525520 +pos,POS-C021938,Cc1c(CCC(=O)N2CCN(C(=O)c3ccccc3)CC2)cnn1C,train,8,0,1,265083 +pos,POS-C021939,Cc1c(CCC(=O)NC2(c3cccc(OC(F)(F)F)c3)CCOCC2)cnn1C,train,8,0,1,483714 +pos,POS-C021940,Cc1c(CCC(=O)NC2CCN(CCc3ccccc3)CC2)cnn1C,train,5,0,1,325818 +pos,POS-C021943,Cc1c(CCC(=O)N[C@H](CCCNC(N)=O)C(=O)O)c(=O)oc2cc(O)ccc12,train,5,0,1,262544 +pos,POS-C021945,Cc1c(CCC(=O)N[C@H](Cc2ccc(O)cc2)C(=O)O)c(=O)oc2c(C)c(O)ccc12,train,5,0,1,353076 +pos,POS-C021946,Cc1c(CCC(=O)N[C@H](Cc2ccccc2)C(=O)O)c(=O)oc2cc(O)ccc12,train,5,0,1,333227 +pos,POS-C021949,Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2[nH]c(C#N)cc12,train,5,0,1,364461 +pos,POS-C021950,Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2Cc1cn[nH]c1,train,8,0,1,398219 +pos,POS-C021951,Cc1c(CN2CCC(c3nncn3-c3ccccc3)CC2)cnn1C,train,8,0,1,265968 +pos,POS-C021953,Cc1c(CN2CCN(C(=O)[C@H](C)O)CC2)sc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc12,train,6,0,1,359383 +pos,POS-C021956,Cc1c(CNC(=O)C2CCN(C)C(=O)C2)oc2ccc(F)cc12,train,5,0,1,174749 +pos,POS-C021958,Cc1c(CNC(=O)c2cccc(Br)c2)cnn1C,train,5,0,1,40930 +pos,POS-C021961,Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3C[C@H](O)C[C@@H]3C(=O)O)cc2Cl)cccc1-c1ccc2c(c1)OCCO2,train,5,0,1,415792 +pos,POS-C021962,Cc1c(CS(=O)(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C,train,8,0,1,210600 +pos,POS-C021964,Cc1c(Cc2ccc3ccccc3n2)c2cc(F)ccc2n1CC(=O)O,train,20,0,1,304145 +pos,POS-C021965,Cc1c(Cc2ccccc2)c(=O)oc2c(C)c(OC(C)C)ccc12,train,8,0,1,314663 +pos,POS-C021967,Cc1c(Cc2ccccc2)c(=O)oc2c(CN[C@@H](CC(C)C)C(=O)O)c(O)ccc12,train,5,0,1,368454 +pos,POS-C021968,Cc1c(Cc2ccccc2)c(=O)oc2c3c(ccc12)OCN(C1CC1)C3,train,5,0,1,333184 +pos,POS-C021969,Cc1c(Cc2ccccc2)c(=O)oc2cc(OCC(=O)N[C@@H](CC(C)C)C(=O)O)ccc12,train,5,0,1,378616 +pos,POS-C021971,Cc1c(Cc2ccccc2)c(NCCN2CCOCC2)n2c(nc3ccccc32)c1C#N,train,8,0,1,385855 +pos,POS-C021972,Cc1c(Cc2ccccc2)sc(NC(=O)C(C)(C)C)c1C(N)=O,train,5,0,1,475239 +pos,POS-C021973,Cc1c(Cl)c(C(=O)NC(c2ccccc2)c2ccccc2)nn1C,train,8,0,1,244865 +pos,POS-C021974,Cc1c(Cl)c(C(=O)NNC(=S)NCc2ccco2)nn1C,train,10,0,1,26281 +pos,POS-C021975,Cc1c(Cl)c(C(=O)NNC(=S)Nc2ccc(F)cc2)nn1C,train,8,0,1,39400 +pos,POS-C021977,Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)NCC1CCCO1,train,5,0,1,505823 +pos,POS-C021978,Cc1c(Cl)c(C)[n+]([O-])c(Cl)c1-c1noc(-c2cc(O)c(O)c([N+](=O)[O-])c2)n1,train,13,0,1,80973 +pos,POS-C021979,Cc1c(Cl)c(CN2CCC(NC(=O)c3ccccc3)CC2)nn1C,train,8,0,1,226818 +pos,POS-C021981,Cc1c(Cl)cc(C(=O)O)cc1S(=O)(=O)NCC1(N2CCOCC2)CC1,train,8,0,1,144814 +pos,POS-C021982,Cc1c(Cl)ccc2sc(N(CCN3CCOCC3)C(=O)C3CCCCC3)nc12,train,8,0,1,323868 +pos,POS-C021983,Cc1c(Cl)ccc2sc(N(Cc3ccccn3)C(=O)CN3C(=O)CCC3=O)nc12,train,5,0,1,276222 +pos,POS-C021984,Cc1c(Cl)cccc1-c1ccc(CNCC2CCCO2)o1,train,8,0,1,178751 +pos,POS-C021985,Cc1c(Cl)cccc1-c1ccc(CNCCNCC(C)O)o1,train,8,0,1,526120 +pos,POS-C021987,Cc1c(Cl)cccc1-n1ccnc(NCCC(C)C)c1=O,train,13,0,2,141241 +pos,POS-C021988,Cc1c(Cl)cccc1N1CC(C(=O)NCc2ccccc2)CC1=O,train,5,0,1,248255 +pos,POS-C021991,Cc1c(Cl)cccc1NC(=O)CSc1nc(=O)[nH]c2c1CCCC2,train,5,0,1,170182 +pos,POS-C021993,Cc1c(Cl)cccc1NC(=O)NCCn1ncccc1=O,train,5,0,1,63156 +pos,POS-C021995,Cc1c(Cl)cccc1NC(CC(=O)c1ccccc1)C(=O)O,train,5,0,1,163677 +pos,POS-C021996,Cc1c(Cl)cccc1Nc1ncccc1C(=O)O,train,16,0,1,36489 +pos,POS-C021997,Cc1c(Cl)cccc1S(=O)(=O)N(C)C1CN(c2ccccn2)C1,train,8,0,1,133355 +pos,POS-C021998,Cc1c(Cl)cccc1S(=O)(=O)N1CC(Cn2ccnc2C)C1,train,8,0,1,98376 +pos,POS-C021999,Cc1c(Cl)cccc1S(=O)(=O)Nc1nc(CC(=O)N2CCN(C)CC2)cs1,train,8,0,1,182253 +pos,POS-C022000,Cc1c(Cl)cccc1S(=O)(=O)Nc1nc(NCCc2ccccc2)nc2c1CN(Cc1ccccc1)CC2,train,5,0,1,402428 +pos,POS-C022001,Cc1c(Cl)cncc1C(=O)O,train,8,0,1,432794 +pos,POS-C022002,Cc1c(Cl)cncc1NC(=O)N1CCC12CCOCC2,train,8,0,1,70793 +pos,POS-C022004,Cc1c(Cl)cnn1C(C)C(=O)O,train,8,0,1,434181 +pos,POS-C022006,Cc1c(Cn2c(C)nc3c(C(=O)O)cc(N4CCOCC4)cc32)cccc1C(F)(F)F,train,6,0,1,489760 +pos,POS-C022009,Cc1c(F)cccc1-n1nnc(C(=O)N2CCCCC2)c1C,train,8,0,1,137477 +pos,POS-C022010,Cc1c(F)cccc1CCCCOc1ccc(C#Cc2ccc(F)c3c(CCCC(=O)O)c(C)n(CCCC(=O)O)c23)cc1,train,3,0,1,415866 +pos,POS-C022011,Cc1c(F)cccc1NC(=O)N1CCC(CN2CCCC2)C1,train,8,0,1,192240 +pos,POS-C022012,Cc1c(F)cccc1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)[C@H]2CCCNC2)c1O,train,8,0,1,534288 +pos,POS-C022013,Cc1c(F)cccc1NC(=O)c1cn(CC(O)c2ccco2)nn1,train,8,0,1,123750 +pos,POS-C022014,Cc1c(F)cccc1NC(=O)c1nnn(-c2ccccc2F)c1-c1ccncc1,train,8,0,1,302848 +pos,POS-C022015,Cc1c(F)cccc1OC(=O)c1cnn(-c2ccccc2)c1C,train,5,0,1,201819 +pos,POS-C022016,Cc1c(N)c(=O)n(-c2ccccc2)n1C,train,5,0,1,14305 +pos,POS-C022017,Cc1c(N2C(=O)CSC2c2ccco2)c(=O)n(-c2ccccc2)n1C,train,8,0,1,207547 +pos,POS-C022018,Cc1c(N2C(=O)[C@@H]3C[C@@H](O)CN3C2=O)nnn1-c1ccc(F)cc1,train,5,0,1,87782 +pos,POS-C022020,Cc1c(N2CCN(C)[C@@H](C)C2)ccc2c3c(c(=O)oc12)CN(C(=O)c1ccc(NS(C)(=O)=O)c(OC(F)(F)F)c1)CC3,train,8,0,1,553014 +pos,POS-C022022,Cc1c(N=C2SCC(=O)N2/N=C\c2ccccc2Cl)c(=O)n(-c2ccccc2)n1C,train,8,0,1,541290 +pos,POS-C022023,Cc1c(N=Cc2nc3ccccc3[nH]2)c(=O)n(-c2ccccc2)n1C,train,5,0,1,243973 +pos,POS-C022025,Cc1c(NC(=O)C(C)N2CCCC(C(C)O)C2)cccc1[N+](=O)[O-],train,8,0,1,194631 +pos,POS-C022027,Cc1c(NC(=O)C2CC23CCS(=O)(=O)CC3)n[nH]c1C1CC1,train,8,0,1,108716 +pos,POS-C022028,Cc1c(NC(=O)C2CCCCC2)cccc1-c1nc2ncccc2o1,train,7,0,1,284955 +pos,POS-C022029,Cc1c(NC(=O)CC(C)C)cccc1-c1nc2ccccc2o1,train,5,0,1,252412 +pos,POS-C022031,Cc1c(NC(=O)CNC(=O)C2CCCCC2)c(=O)n(-c2ccccc2)n1C,train,8,0,1,296980 +pos,POS-C022032,Cc1c(NC(=O)COCC(=O)O)c(=O)n(-c2ccccc2)n1C,train,8,0,1,97077 +pos,POS-C022033,Cc1c(NC(=O)CSc2nnc(Cc3ccccc3)o2)c(=O)n(-c2ccccc2)n1C,train,8,0,1,489658 +pos,POS-C022034,Cc1c(NC(=O)Cn2cnc3c(=O)n(C)c(=O)n(C)c32)cccc1-c1nc2cc(Cl)ccc2o1,train,5,0,1,348401 +pos,POS-C022036,Cc1c(NC(=O)N2CC(C)OC(CO)C2)nnn1Cc1cccc(F)c1,train,8,0,1,186402 +pos,POS-C022037,Cc1c(NC(=O)N2CCC(C)CC2)c(=O)n(-c2ccccc2)n1C,train,8,0,1,476541 +pos,POS-C022038,Cc1c(NC(=O)N2CCC(F)(F)C2)c(=O)n(-c2ccccc2)n1C,train,8,0,1,133852 +pos,POS-C022039,Cc1c(NC(=O)N2CCC(c3ccc(Cl)cc3)CC2)nnn1C,train,8,0,1,141445 +pos,POS-C022041,Cc1c(NC(=O)NC(CCO)c2cccs2)nnn1Cc1ccccc1F,train,5,0,1,216888 +pos,POS-C022042,Cc1c(NC(=O)NCC2CCCCC2(F)F)nnn1C,train,8,0,1,31924 +pos,POS-C022043,Cc1c(NC(=O)Nc2ccccc2)cccc1NC(=O)C1CC1,train,5,0,1,473964 +pos,POS-C022045,Cc1c(NC(=O)[C@]23CNC[C@H]2CCOC3)cnn1C,train,8,0,1,51500 +pos,POS-C022046,Cc1c(NC(=O)c2c(C(=O)O)cnn2C)cccc1N(C)C,train,8,0,1,100591 +pos,POS-C022047,Cc1c(NC(=O)c2cc(-c3ccccc3)on2)c(=O)n(-c2ccccc2)n1C,train,8,0,1,305744 +pos,POS-C022050,Cc1c(NC(=O)c2cc(C(N)=O)nc3cc(F)ccc23)c(C(F)(F)F)nn1Cc1ccc(C#N)cc1,train,5,0,1,361548 +pos,POS-C022051,Cc1c(NC(=O)c2cc(F)cc(F)c2)c(=O)n(-c2ccccc2)n1C,train,8,0,1,472005 +pos,POS-C022052,Cc1c(NC(=O)c2cc3c(nn2)CCC3)c(=O)n(-c2ccccc2)n1C,train,8,0,1,250274 +pos,POS-C022053,Cc1c(NC(=O)c2cc3c(s2)CCCC3)cccc1-c1cn(C)c(=O)c(Nc2ccc(C3C(=O)N(C)CCN3C)cc2)n1,train,5,0,1,498758 +pos,POS-C022054,Cc1c(NC(=O)c2cc3c(s2)CCCC3)cccc1-c1cn(C)c(=O)c(Nc2ccc([C@@H]3C(=O)N(C)CCN3C)cc2)n1,train,8,0,1,498763 +pos,POS-C022055,Cc1c(NC(=O)c2cc3c(s2)CCCC3)cccc1-c1cn(C)c(=O)c(Nc2ccc([C@H]3C(=O)N(C)CCN3C)cc2)n1,train,8,0,1,498771 +pos,POS-C022057,Cc1c(NC(=O)c2ccc(-n3cnnc3)cc2)cccc1C(=O)N1CCOCC1,train,7,0,1,311663 +pos,POS-C022058,Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cn(C)c(=O)c(Nc2ccc(C(=O)N3CCOCC3)cc2)n1,train,5,0,1,498879 +pos,POS-C022059,Cc1c(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)n[nH]c1C1CC1,train,7,0,1,475690 +pos,POS-C022060,Cc1c(NC(=O)c2ccc3c(c2)CCO3)cccc1C(=O)N1CCOCC1,train,5,0,1,542133 +pos,POS-C022062,Cc1c(NC(=O)c2cccn(-c3ccc(F)cc3)c2=O)ccc(Oc2ccnc(NC(=O)C3CC3)c2)c1C,train,8,0,1,497700 +pos,POS-C022063,Cc1c(NC(=O)c2cccnc2)c(=O)n(-c2ccccc2)n1C,train,13,0,1,466879 +pos,POS-C022064,Cc1c(NC(=O)c2cccs2)cccc1NC(=O)C1CC1,train,8,0,1,127055 +pos,POS-C022065,Cc1c(NC(=O)c2cnc3c(c2)c(C)nn3C)cccc1C(=O)N1CCOCC1,train,8,0,1,487583 +pos,POS-C022066,Cc1c(NC(=O)c2cnn(-c3ccccc3)c2)cccc1C(=O)N1CCOCC1,train,8,0,1,334556 +pos,POS-C022068,Cc1c(NC[C@H]2CCCN2S(C)(=O)=O)nn2c(C(F)(F)F)nnc2c1C,train,7,0,1,73226 +pos,POS-C022069,Cc1c(NS(=O)(=O)c2ccccc2[N+](=O)[O-])c(=O)n(-c2ccccc2)n1C,train,13,0,1,165371 +pos,POS-C022070,Cc1c(NS(=O)(=O)c2cccs2)c(=O)n(-c2ccccc2)n1C,train,8,0,1,90811 +pos,POS-C022071,Cc1c(Nc2ncccc2C(=O)O)cccc1C(F)(F)F,train,5,0,1,453336 +pos,POS-C022072,Cc1c(O)c(=O)ccn1C,train,12,0,1,434458 +pos,POS-C022073,Cc1c(O)c(=O)ccn1[C@@H](CO)Cc1ccccc1,train,8,0,1,97802 +pos,POS-C022074,Cc1c(O)c(C)c2c(c1O)C(=O)[C@H](Cc1ccc3c(c1)OCO3)CO2,train,5,0,1,247856 +pos,POS-C022075,Cc1c(O)c(C)c2occ(Cc3ccc4c(c3)OCO4)c(=O)c2c1O,train,8,0,1,242313 +pos,POS-C022076,Cc1c(O)c(O)cc2oc3cc(O)cc(O)c3c(=O)c12,train,8,0,1,453259 +pos,POS-C022080,Cc1c(O)cc2oc(-c3ccc(O)c(O)c3)c(O)c(=O)c2c1O,train,5,0,1,118146 +pos,POS-C022082,Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C,train,24,0,1,411610 +pos,POS-C022083,Cc1c(OC(C)C(=O)NCCCn2ccnc2)ccc2c3c(c(=O)oc12)CCCC3,train,5,0,1,356872 +pos,POS-C022084,Cc1c(OC(C)C(=O)N[C@@H](Cc2ccccc2)C(=O)O)ccc2c3c(c(=O)oc12)CCCC3,train,5,0,1,386077 +pos,POS-C022087,Cc1c(OCC(=O)NCc2ccco2)c(=O)ccn1CCC(C)C,train,8,0,1,231313 +pos,POS-C022088,Cc1c(OCC(=O)N[C@@H](CC(C)C)C(=O)NCCCC(=O)O)ccc2c3c(c(=O)oc12)CCCC3,train,5,0,1,496447 +pos,POS-C022090,Cc1c(OCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)ccc2c3c(c(=O)oc12)CCCC3,train,8,0,1,391682 +pos,POS-C022093,Cc1c(OCC(F)(F)F)ccnc1C[S@@+]([O-])c1nc2ccccc2[nH]1,train,13,0,1,120463 +pos,POS-C022094,Cc1c(OCC2=NCCN2)ccc(Cl)c1NS(C)(=O)=O,train,24,0,1,28936 +pos,POS-C022099,Cc1c(S(=O)(=O)NC2CCNCC2)cnn1C,train,5,0,1,5866 +pos,POS-C022100,Cc1c(S(=O)(=O)NCC(C(=O)O)c2ccccc2)cnn1C,train,5,0,1,69404 +pos,POS-C022103,Cc1c([C@@H]2[C@@H](C(=O)O)CC(=O)N2C2CC2)cnn1C,train,8,0,1,47028 +pos,POS-C022104,Cc1c([C@H](C)[C@@H]2NC[C@@H](C)C[C@H]2O)ccc2c1C[C@H]1[C@H]2CC=C2C[C@@H](O)CC[C@@]21C,train,8,0,1,396466 +pos,POS-C022105,Cc1c([C@H](C)[C@@H]2NC[C@@H](C)C[C@H]2O)ccc2c1C[C@H]1[C@H]2CC=C2C[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@@]21C,train,8,0,1,413440 +pos,POS-C022108,Cc1c([C@H]2OCC[C@@H]2NC(=O)c2ccnc(N(C)C)c2)cnn1C,train,5,0,1,191128 +pos,POS-C022109,Cc1c2c(nn1-c1ccc(SCc3ccc(Cl)cc3)nn1)CCC2,train,8,0,1,205983 +pos,POS-C022110,Cc1c2c(nn1C)CSCc1cc(n(C)n1)CSc1cc(c3ccccc3c1)OCCCc1c(C(=O)O)n(C)c3c-2c(Cl)ccc13,train,6,0,1,414894 +pos,POS-C022111,Cc1c2ccncc2c(C)c2c1[nH]c1ccccc12,train,5,0,1,159559 +pos,POS-C022112,Cc1c2oc3c(C)ccc(C(=O)NC4C(=O)NC(C(C)C)C(=O)N5CCCC5C(=O)N(C)CC(=O)N(C)C(C(C)C)C(=O)OC4C)c3nc-2c(C(=O)NC2C(=O)NC(C(C)C)C(=O)N3CCCC3C(=O)N(C)CC(=O)N(C)C(C(C)C)C(=O)OC2C)c(N)c1=O,train,5,0,1,428219 +pos,POS-C022113,Cc1c[nH]c(/C=C2\C(=O)Nc3ccccc32)c1CCC(=O)O,train,5,0,1,164764 +pos,POS-C022115,Cc1c[nH]c(=O)n1-c1ccc(-c2nc(-c3cccnc3)no2)cc1,train,5,0,1,158127 +pos,POS-C022117,Cc1c[nH]c(=O)n1-c1ccc(C(=O)O)cc1,train,8,0,1,10689 +pos,POS-C022118,Cc1c[nH]c(=O)n1-c1cccc(C(=O)N2CCc3c(ncn3-c3ccc(F)cc3)C2)c1,train,8,0,1,349069 +pos,POS-C022119,Cc1c[nH]c(=O)n1-c1cccc(C(=O)O)c1,train,8,0,1,10671 +pos,POS-C022120,Cc1c[nH]c2nccc(Oc3c(F)cc(Nc4cc(Cl)nc(N)n4)cc3F)c12,train,5,0,1,198699 +pos,POS-C022121,Cc1c[nH]c2ncnc(N3CCC(CN)(C(=O)Nc4cccc(OC(=O)N(C)C)c4)CC3)c12,train,8,0,1,359088 +pos,POS-C022123,Cc1c[nH]cc1C(=O)N1CCC(c2ccc(S(N)(=O)=O)cc2)CC1,train,5,0,1,183633 +pos,POS-C022124,Cc1cc(-c2c(C)sc(C)c2S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)n[nH]1,train,8,0,1,288829 +pos,POS-C022125,Cc1cc(-c2c(C)sc(C)c2S(=O)(=O)NCCc2ccc(Cl)cc2)n[nH]1,train,8,0,1,216199 +pos,POS-C022126,Cc1cc(-c2c(C)sc(C)c2S(=O)(=O)Nc2ccc(F)c(Cl)c2)n[nH]1,train,8,0,1,122469 +pos,POS-C022127,Cc1cc(-c2cc(C(=O)NCc3cccc(C4(C)NC(=O)NC4=O)c3)c3c(C)noc3n2)c(C)o1,train,5,0,1,375254 +pos,POS-C022128,Cc1cc(-c2cc(C)c(N)c(C)c2)cc(C)c1N,train,10,0,2,142141 +pos,POS-C022130,Cc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(OCCN4CCCC4)cc3)nc12,train,8,0,1,384828 +pos,POS-C022132,Cc1cc(-c2ccc(CC(=O)Nc3ccc(-c4cccnc4)cc3)cc2)ccn1,train,6,0,1,374105 +pos,POS-C022133,Cc1cc(-c2ccc(CNc3nnnn3C)o2)ccc1Br,train,5,0,1,60145 +pos,POS-C022134,Cc1cc(-c2ccc(OCCC(C)C)cc2)nc2cc(C(=O)O)nn12,train,8,0,1,256455 +pos,POS-C022135,Cc1cc(-c2ccc(S(=O)(=O)N3CCC(C(=O)N4CCCC4)CC3)o2)n[nH]1,train,8,0,1,231984 +pos,POS-C022136,Cc1cc(-c2ccc(S(=O)(=O)N3CCC(C(=O)NC4CCCCCC4)CC3)o2)n[nH]1,train,8,0,1,544020 +pos,POS-C022137,Cc1cc(-c2ccc3c(c2)CCN3C(=O)Cc2ccc(F)cc2)on1,train,5,0,1,276466 +pos,POS-C022139,Cc1cc(-c2ccc3nc(C4CCOCC4)n(CCOC(F)(F)F)c3c2)cn(C)c1=O,train,6,0,1,545309 +pos,POS-C022140,Cc1cc(-c2ccccc2)nc2c(C(=O)N/N=C/c3cccc(F)c3)cnn12,train,5,0,1,303569 +pos,POS-C022141,Cc1cc(-c2ccccc2)nc2cc(C(=O)N3CCOCC3)nn12,train,8,0,1,473216 +pos,POS-C022142,Cc1cc(-c2ccccc2)nc2cc(C(=O)NCc3cccnc3)nn12,train,8,0,1,481669 +pos,POS-C022143,Cc1cc(-c2ccccc2)nc2oc3c(SCC(N)=O)ncnc3c12,train,8,0,1,200693 +pos,POS-C022144,Cc1cc(-c2ccccc2)nnc1C(=O)N1CCN(c2ncccn2)CC1,train,8,0,1,283579 +pos,POS-C022145,Cc1cc(-c2ccccc2)nnc1NCCN1CCOCC1,train,16,0,1,187567 +pos,POS-C022147,Cc1cc(-c2cccnc2)nn1CCNC(=O)NCc1cccs1,train,8,0,1,177694 +pos,POS-C022148,Cc1cc(-c2cccnc2)nn1CCNC(=O)c1c(F)cccc1Cl,train,8,0,1,202955 +pos,POS-C022149,Cc1cc(-c2cccnc2)nn1CCNC(=O)c1ccc(S(=O)(=O)N(C)C)cc1,train,8,0,1,290748 +pos,POS-C022150,Cc1cc(-c2cccnc2)nn1CCNC(=O)c1ccsc1,train,8,0,1,128757 +pos,POS-C022151,Cc1cc(-c2ccnc(Cl)n2)ccc1CNC(=O)OC(C)(C)C,train,10,0,2,178457 +pos,POS-C022155,Cc1cc(-c2ccncc2)nn1CCNC(=O)CN(C)S(C)(=O)=O,train,5,0,1,109200 +pos,POS-C022157,Cc1cc(-c2csc(Nc3ccc(S(C)(=O)=O)cc3)n2)c(C)o1,train,5,0,1,127451 +pos,POS-C022158,Cc1cc(-c2nc(-c3ccc(F)c(F)c3)no2)nn1C(C)(C)C,train,5,0,1,516729 +pos,POS-C022161,Cc1cc(-c2nc(C(=O)NC3CCN(CC(F)F)CC3)co2)ccn1,train,8,0,1,178944 +pos,POS-C022163,Cc1cc(-c2nc(C(C)(C)c3cccc(C(F)(F)F)c3)no2)n[nH]1,train,8,0,1,123253 +pos,POS-C022164,Cc1cc(-c2nc(C3CCCCC3)no2)nn1C(C)C,train,8,0,1,110907 +pos,POS-C022165,Cc1cc(-c2nc(CN3CCNCC3)no2)cc2c1C(=O)N(Cc1ccc(OC(F)(F)F)cc1)C2,train,16,0,1,493621 +pos,POS-C022166,Cc1cc(-c2nc3cc(F)ccc3s2)ccc1NC(=O)c1cccn(C)c1=O,train,5,0,1,541221 +pos,POS-C022167,Cc1cc(-c2nc3ccccc3[nH]2)ccc1NC(=O)c1ccccc1F,train,6,0,1,303538 +pos,POS-C022168,Cc1cc(-c2nc3ncccc3o2)ccc1NC(=O)c1cccnc1,train,5,0,1,477714 +pos,POS-C022169,Cc1cc(-c2nc3ncccc3o2)ccc1NC(=S)NC(=O)C(C)C,train,5,0,1,211608 +pos,POS-C022171,Cc1cc(-c2ncc(CC(=O)Nc3ccc(-c4cnccn4)cn3)cc2C)ccn1,train,16,0,1,349461 +pos,POS-C022172,Cc1cc(-c2ncc(CNC(=O)c3ccc4c(c3)[nH]c3ccccc34)cc2F)ccn1,train,6,0,1,373434 +pos,POS-C022174,Cc1cc(-c2nn3c(-c4cccc(F)c4)nnc3s2)no1,train,8,0,1,54344 +pos,POS-C022176,Cc1cc(-c2nn3c(C(C)C)nnc3s2)c2ccccc2n1,train,13,0,2,124866 +pos,POS-C022177,Cc1cc(-c2nn3c(C)nnc3s2)ccc1NC(=O)C(C)C,train,8,0,1,97590 +pos,POS-C022179,Cc1cc(-c2nn3c(CN4CCOCC4)nnc3s2)no1,train,10,0,1,27156 +pos,POS-C022180,Cc1cc(-c2nn3c(Cc4ccc(Cl)cc4)nnc3s2)no1,train,8,0,1,55284 +pos,POS-C022181,Cc1cc(-c2nnc(-c3cccc(Cl)c3)o2)c2ccccc2n1,train,5,0,1,198293 +pos,POS-C022182,Cc1cc(-c2nnc(C3CCC3)o2)c(C)n1CC(=O)NCc1ccccc1C(F)(F)F,train,5,0,1,490107 +pos,POS-C022184,Cc1cc(-c2nnc(NC(=O)Cc3ccc(C)c(C)c3)o2)n(C)n1,train,10,0,2,177271 +pos,POS-C022186,Cc1cc(-c2nnc(SCC(=O)c3ccc(F)cc3)o2)no1,train,3,0,1,55533 +pos,POS-C022187,Cc1cc(-c2nnc3sc(-c4cccc(F)c4)nn23)n[nH]1,train,8,0,1,54902 +pos,POS-C022188,Cc1cc(-c2nnc3sc(COc4ccc(Br)cc4)nn23)n[nH]1,train,5,0,1,55996 +pos,POS-C022191,Cc1cc(-c2noc(C(C)Nc3ccc4c(c3)CCC(=O)N4)n2)ccc1F,train,5,0,1,279809 +pos,POS-C022193,Cc1cc(-c2noc(CCC(=O)N3CCCC3CC(O)c3ccc(F)cc3)n2)ccc1F,train,5,0,1,548910 +pos,POS-C022195,Cc1cc(-n2c(=O)ccc3cnc4[nH]ccc4c32)ccc1F,train,4,0,1,156780 +pos,POS-C022196,Cc1cc(-n2c(C)cc(C(=O)N3CCCC3C(=O)O)c2C)no1,train,5,0,1,139082 +pos,POS-C022197,Cc1cc(-n2cccc2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N,train,5,0,1,67285 +pos,POS-C022199,Cc1cc(-n2ccnc2)ccc1C(=O)O,train,8,0,1,503916 +pos,POS-C022200,Cc1cc(-n2ccnc2)n2nc(C)c(-c3ccc(Cl)cc3)c2n1,train,5,0,1,158951 +pos,POS-C022202,Cc1cc(-n2nc(Cc3cc(F)cc(C(F)(F)F)c3)nc2C)ccc1C(N)=O,train,6,0,1,241351 +pos,POS-C022203,Cc1cc(/C(=C\Nc2ccc(Cl)cc2)C(=O)Nc2ccc(Cl)cc2)on1,train,5,0,1,239767 +pos,POS-C022206,Cc1cc(/C=C/C#N)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1,train,11,0,1,329569 +pos,POS-C022208,Cc1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)c(C)n1-c1cccnc1,train,5,0,1,485758 +pos,POS-C022210,Cc1cc(/C=c2/sc3nc4ccccc4n3c2=O)c(C)n1-c1ccccc1,train,8,0,1,328822 +pos,POS-C022211,Cc1cc(/N=C/N2CCOCC2)n2c(nc3ccccc32)c1C#N,train,5,0,1,528746 +pos,POS-C022212,Cc1cc(=O)[nH]c(-c2cccc(NC(=O)c3cn(CCCC#N)nn3)c2)n1,train,5,0,1,528913 +pos,POS-C022213,Cc1cc(=O)[nH]c(C)c1C(=O)O,train,8,0,1,439017 +pos,POS-C022214,Cc1cc(=O)[nH]c(CNc2cc(CC(C)C)ncn2)n1,train,7,0,1,73961 +pos,POS-C022215,Cc1cc(=O)[nH]c(N2CCCC(NC(=O)OCC3CC3)C2)n1,train,8,0,1,111114 +pos,POS-C022216,Cc1cc(=O)[nH]c(N2CCCC(Nc3cnccn3)C2)n1,train,5,0,1,72559 +pos,POS-C022217,Cc1cc(=O)[nH]c(N[C@@H]2CC(Cn3cccn3)C[C@H]2O)n1,train,5,0,1,510780 +pos,POS-C022218,Cc1cc(=O)[nH]c2c(C)cc(S(=O)(=O)N3CCc4ccccc4C3)cc12,train,5,0,1,282533 +pos,POS-C022219,Cc1cc(=O)[nH]c2cc(NC(=O)C(CC(C)C)n3cccc3)ccc12,train,8,0,1,289636 +pos,POS-C022220,Cc1cc(=O)[nH]c2cc(NC(=O)CCCn3cnnn3)ccc12,train,8,0,1,458005 +pos,POS-C022222,Cc1cc(=O)[nH]cc1C(=O)O,train,8,0,1,433404 +pos,POS-C022223,Cc1cc(=O)c(-c2noc(C(c3ccccc3)C(C)C)n2)c2n1CCC2,train,7,0,1,487341 +pos,POS-C022224,Cc1cc(=O)c(C(=O)N2CCCC(c3nn[nH]n3)C2)nn1-c1ccccc1C(F)(F)F,train,8,0,1,245371 +pos,POS-C022225,Cc1cc(=O)c(C(=O)NC(C)(C)CO)cn1C1CC1,train,8,0,1,511096 +pos,POS-C022226,Cc1cc(=O)c(C(=O)O)cn1C,train,7,0,1,439010 +pos,POS-C022227,Cc1cc(=O)c(C(=O)O)cn1C1CC1,train,8,0,1,1949 +pos,POS-C022228,Cc1cc(=O)c(C(=O)O)n[nH]1,train,5,0,1,429871 +pos,POS-C022229,Cc1cc(=O)c(COC(=O)C2CNC(=O)C2)n[nH]1,train,5,0,1,504440 +pos,POS-C022230,Cc1cc(=O)c(OCC(=O)N2CCCN(S(=O)(=O)N3CCCC3)CC2)cn1C,train,8,0,1,237010 +pos,POS-C022231,Cc1cc(=O)c(OCC(=O)N2CCN(S(C)(=O)=O)CC2)co1,train,5,0,1,508271 +pos,POS-C022232,Cc1cc(=O)c(OCC(=O)NCC2CCS(=O)(=O)C2)c[nH]1,train,5,0,1,49141 +pos,POS-C022234,Cc1cc(=O)c(OCC(=O)NCc2nnc3ccccn23)co1,train,8,0,1,88546 +pos,POS-C022235,Cc1cc(=O)c(OCC(=O)Nc2ccc3nc(C(C)C)[nH]c3c2)co1,train,16,0,2,213941 +pos,POS-C022236,Cc1cc(=O)c(OCC(=O)Nc2ccc3nc(CO)[nH]c3c2)cn1C,train,5,0,1,172759 +pos,POS-C022237,Cc1cc(=O)c(OCC(=O)Nc2cccc3cccnc23)cn1C,train,8,0,1,207476 +pos,POS-C022238,Cc1cc(=O)c(OCC(=O)Nc2ccccc2-c2nnn(C)n2)cn1C,train,8,0,1,173401 +pos,POS-C022241,Cc1cc(=O)c2c(O)c3c(O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc(O)cc3cc2o1,train,8,0,1,387559 +pos,POS-C022243,Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)[C@@H](O)C3,train,8,0,1,513511 +pos,POS-C022244,Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3,train,5,0,1,322419 +pos,POS-C022245,Cc1cc(=O)c2c(O)c3c(cc2o1)O[C@H](C(C)(C)O)C3,train,8,0,1,513503 +pos,POS-C022247,Cc1cc(=O)c2c(O)cc(OCC3CS3)cc2o1,train,5,0,1,39064 +pos,POS-C022248,Cc1cc(=O)c2c(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2o1,train,4,0,1,136445 +pos,POS-C022251,Cc1cc(=O)n(-c2ccccc2)n1C,train,15,0,1,12954 +pos,POS-C022252,Cc1cc(=O)n(C2CCCC2)c2nc(NCc3cnccn3)ncc12,train,13,0,2,474415 +pos,POS-C022253,Cc1cc(=O)n(CC(=O)N(C)c2ccccc2)c(N2CCOCC2)n1,train,16,0,1,225794 +pos,POS-C022254,Cc1cc(=O)n(CC(=O)N2CC3(CC(c4ccccc4)C3)C2)cn1,train,7,0,1,256132 +pos,POS-C022256,Cc1cc(=O)n(CC(=O)N2CCC(Oc3ncc(F)cn3)CC2)cn1,train,8,0,1,134283 +pos,POS-C022257,Cc1cc(=O)n(CC(=O)NC2CCCC2)c(N2CCOCC2)n1,train,8,0,1,464748 +pos,POS-C022258,Cc1cc(=O)n(CC(=O)NCCC2=CCCCC2)c(N2CCCCC2)n1,train,5,0,1,301120 +pos,POS-C022260,Cc1cc(=O)n(CC(=O)NCCn2nc(-c3ccc(F)cc3)ccc2=O)cn1,train,8,0,1,245826 +pos,POS-C022261,Cc1cc(=O)n(CC(=O)NCc2ccc(-c3ccoc3)nc2)cn1,train,8,0,1,165229 +pos,POS-C022264,Cc1cc(=O)n(CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c2ccccc12,train,4,0,1,350043 +pos,POS-C022265,Cc1cc(=O)n(CC(=O)Nc2ccccc2-c2csc(C)n2)cn1,train,8,0,1,522794 +pos,POS-C022270,Cc1cc(=O)n(Cc2cccc(F)c2)c(N2CCSCC2)n1,train,8,0,1,462537 +pos,POS-C022271,Cc1cc(=O)n(S(=O)(=O)c2cccs2)c2ccccc12,train,8,0,1,56862 +pos,POS-C022272,Cc1cc(=O)n2c(n1)SCC2CC(=O)Nc1ccc(F)c(F)c1,train,5,0,1,85470 +pos,POS-C022275,Cc1cc(=O)nc(-c2ccc(NC(=O)CC3COCCN3)cc2)[nH]1,train,5,0,1,469270 +pos,POS-C022280,Cc1cc(=O)nc(SCC(=O)N2CCN(c3ccccc3)CC2)[nH]1,train,8,0,1,524956 +pos,POS-C022281,Cc1cc(=O)nc(SCC(=O)Nc2ccc3c(c2)OCO3)[nH]1,train,8,0,1,59619 +pos,POS-C022282,Cc1cc(=O)nc(SCC(=O)Nc2cccc3nsnc23)[nH]1,train,5,0,1,37320 +pos,POS-C022284,Cc1cc(=O)nc(SCC(=O)c2cccc3ccccc23)[nH]1,train,8,0,1,465818 +pos,POS-C022287,Cc1cc(=O)oc2c(C)c(OCc3n[nH]c(=S)o3)ccc12,train,10,0,2,509071 +pos,POS-C022288,Cc1cc(=O)oc2c(CN(CC(=O)O)CC(=O)O)c(O)ccc12,train,5,0,1,91790 +pos,POS-C022289,Cc1cc(=O)oc2c1c(C)nn2-c1cc(Cl)ccc1Cl,train,10,0,2,55136 +pos,POS-C022290,Cc1cc(=O)oc2c3c(cc(OCC(=O)N4CCN(C)CC4)c12)OC(C)(C)CC3,train,8,0,1,343167 +pos,POS-C022292,Cc1cc(=O)oc2cc(N)ccc12,train,8,0,1,9673 +pos,POS-C022293,Cc1cc(=O)oc2cc(NC(=O)C(C)Oc3ccccc3)ccc12,train,8,0,1,244420 +pos,POS-C022294,Cc1cc(=O)oc2cc(NC(=O)[C@@H]3CCCN3C(=O)CN)ccc12,train,5,0,1,176345 +pos,POS-C022295,Cc1cc(=O)oc2cc(NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OCc3ccccc3)ccc12,train,5,0,1,399126 +pos,POS-C022296,Cc1cc(=O)oc2cc(NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)CNC(=O)OCc3ccccc3)ccc12,train,6,0,1,399703 +pos,POS-C022298,Cc1cc(=O)oc2cc(O)c(O)cc12,train,5,0,1,8684 +pos,POS-C022299,Cc1cc(=O)oc2cc(OC(=O)c3ccc(OC(C)C)cc3)ccc12,train,8,0,1,278839 +pos,POS-C022301,Cc1cc(=O)oc2cc(OC(C)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)ccc12,train,5,0,1,363851 +pos,POS-C022302,Cc1cc(=O)oc2cc(OC(C)C)c(CCC(=O)NCCc3c[nH]c4ccccc34)cc12,train,8,0,1,386251 +pos,POS-C022303,Cc1cc(=O)oc2cc(OCC(=O)NCC(C)C)ccc12,train,5,0,1,140926 +pos,POS-C022304,Cc1cc(=O)oc2cc(OCC(O)CN3CCC(C)CC3)ccc12,train,7,0,1,267974 +pos,POS-C022305,Cc1cc(=O)oc2cc(OP(=O)(O)O)ccc12,train,5,0,1,10018 +pos,POS-C022306,Cc1cc(=O)oc2cc(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)ccc12,train,5,0,1,458048 +pos,POS-C022307,Cc1cc(=O)oc2cc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)ccc12,train,5,0,1,129259 +pos,POS-C022308,Cc1cc(=O)oc2ccc(OC(=O)c3ccccc3Br)cc12,train,3,0,1,155888 +pos,POS-C022309,Cc1cc(Br)c(O)c2ncccc12,train,5,0,1,503338 +pos,POS-C022311,Cc1cc(Br)c2nc(N3CCOCC3)cc(=O)n2c1,train,10,0,2,40951 +pos,POS-C022312,Cc1cc(Br)cc(C)c1NC(=O)Cn1nc(-c2ccccc2)oc1=S,train,5,0,1,202815 +pos,POS-C022313,Cc1cc(Br)cc(C)c1OCC(=O)N/N=C/c1c(C)n(C)c2ccccc12,train,5,0,1,312061 +pos,POS-C022316,Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)c1cc(Cc2ccccc2)[nH]n1,train,5,0,1,309975 +pos,POS-C022318,Cc1cc(Br)ccc1OCC(=O)NC1CCCCC1,train,5,0,1,105079 +pos,POS-C022320,Cc1cc(Br)oc1C(=O)NCc1nncn1C(C)C,train,8,0,1,27297 +pos,POS-C022321,Cc1cc(C#N)c(=O)[nH]c1C(=O)NCCCC(C)C,train,5,0,1,73410 +pos,POS-C022322,Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc(N)c1Br,train,12,0,1,274294 +pos,POS-C022323,Cc1cc(C#N)ccc1C(=O)N1CCC(Cc2nc3ccccc3[nH]2)CC1,train,7,0,1,334451 +pos,POS-C022326,Cc1cc(C(=O)CN2CCCCC2)c(C)n1-c1ccc(Cl)cc1,train,8,0,1,261224 +pos,POS-C022329,Cc1cc(C(=O)N(C)CC2CCCCC2)cc(=O)[nH]1,train,5,0,1,110132 +pos,POS-C022330,Cc1cc(C(=O)N(C)Cc2ccc(C(=O)O)cc2)c(C)o1,train,5,0,1,132730 +pos,POS-C022331,Cc1cc(C(=O)N(C)[C@H](CN2CC(O)C2)C(C)C)ccc1F,train,8,0,1,194124 +pos,POS-C022332,Cc1cc(C(=O)N(C2CC2)C(C)C(=O)O)oc1C,train,5,0,1,47782 +pos,POS-C022333,Cc1cc(C(=O)N(CC(=O)O)CC2CC2)c(C)s1,train,5,0,1,47722 +pos,POS-C022334,Cc1cc(C(=O)N(CCC(=O)O)CC2CCCO2)ncn1,train,5,0,1,455005 +pos,POS-C022335,Cc1cc(C(=O)N(CCC(=O)O)Cc2ccccc2)ncn1,train,8,0,1,130971 +pos,POS-C022337,Cc1cc(C(=O)N/N=C/c2cc(Br)ccc2OC(=O)c2ccco2)n[nH]1,train,5,0,1,157158 +pos,POS-C022338,Cc1cc(C(=O)N2CC(=O)NCC2(C)C)c2c(C)nn(C)c2n1,train,5,0,1,146432 +pos,POS-C022339,Cc1cc(C(=O)N2CC(C(=O)Nc3ccc(F)c(Cl)c3)C2)no1,train,10,0,2,85161 +pos,POS-C022340,Cc1cc(C(=O)N2CC(C)C(c3nc(-c4ccccc4)no3)C2)n[nH]1,train,5,0,1,215126 +pos,POS-C022341,Cc1cc(C(=O)N2CC(Cn3cc(Br)cn3)C2)nn1C,train,8,0,1,44773 +pos,POS-C022342,Cc1cc(C(=O)N2CC(Oc3cc(C)oc(=O)c3)C2)c(C)o1,train,8,0,1,132926 +pos,POS-C022343,Cc1cc(C(=O)N2CC(c3nc(-c4ccsc4)no3)C2)c(C)o1,train,5,0,1,516515 +pos,POS-C022344,Cc1cc(C(=O)N2CC(n3c(C)nc4ccccc43)C2)nn1C,train,8,0,1,177058 +pos,POS-C022346,Cc1cc(C(=O)N2CCC(CCC(=O)O)CC2)ccn1,train,5,0,1,105822 +pos,POS-C022347,Cc1cc(C(=O)N2CCC(CO)(c3ccccc3)C2)c2c(C)[nH]nc2n1,train,7,0,1,287591 +pos,POS-C022348,Cc1cc(C(=O)N2CCC(Cc3ccccc3)C2)no1,train,8,0,1,134494 +pos,POS-C022349,Cc1cc(C(=O)N2CCC(Cc3ccccc3)CC2)nc(C2CC2)n1,train,7,0,1,319843 +pos,POS-C022351,Cc1cc(C(=O)N2CCC(NC(=O)c3ccccc3C)CC2)n[nH]1,train,8,0,1,225287 +pos,POS-C022353,Cc1cc(C(=O)N2CCC(Oc3cc(C)oc(=O)c3)CC2)n(C)n1,train,8,0,1,183962 +pos,POS-C022354,Cc1cc(C(=O)N2CCC(Oc3cncc(N(C)C)n3)C2)no1,train,8,0,1,104039 +pos,POS-C022355,Cc1cc(C(=O)N2CCC(S(=O)(=O)c3ccccc3)C2)no1,train,8,0,1,93810 +pos,POS-C022358,Cc1cc(C(=O)N2CCC(c3nc(-c4ccccc4)n[nH]3)CC2)nn1C,train,8,0,1,260634 +pos,POS-C022359,Cc1cc(C(=O)N2CCC(c3nc(C(=O)N4CCSCC4)c(C)o3)CC2)no1,train,8,0,1,265684 +pos,POS-C022360,Cc1cc(C(=O)N2CCC(c3nc(C)no3)CC2)n(C)n1,train,8,0,1,510806 +pos,POS-C022361,Cc1cc(C(=O)N2CCC3(CC2)CC3C(=O)O)c(C)[nH]1,train,5,0,1,105842 +pos,POS-C022362,Cc1cc(C(=O)N2CCC3(CNC(=O)C3)C2)ns1,train,5,0,1,27671 +pos,POS-C022363,Cc1cc(C(=O)N2CCCC(C(=O)NC3CC3)C2)c2[nH]ncc2c1,train,8,0,1,225360 +pos,POS-C022364,Cc1cc(C(=O)N2CCCC(C(=O)O)C2)ccc1F,train,8,0,1,66215 +pos,POS-C022365,Cc1cc(C(=O)N2CCCC(COc3ccncc3)C2)n(C)n1,train,5,0,1,188087 +pos,POS-C022366,Cc1cc(C(=O)N2CCCC(c3nc(-c4cccc(F)c4)no3)C2)c2[nH]ncc2c1,train,5,0,1,489327 +pos,POS-C022368,Cc1cc(C(=O)N2CCCC(n3ccnc3)C2)c2c(C(C)C)noc2n1,train,8,0,1,535214 +pos,POS-C022369,Cc1cc(C(=O)N2CCCC2Cc2ccccc2)n(C)n1,train,8,0,1,182784 +pos,POS-C022370,Cc1cc(C(=O)N2CCCCC2)c2c(=O)n(Cc3nc(-c4cccs4)oc3C)c(=O)n(C)c2n1,train,8,0,1,366762 +pos,POS-C022371,Cc1cc(C(=O)N2CCCCC2C(=O)O)n(C)n1,train,8,0,1,30419 +pos,POS-C022372,Cc1cc(C(=O)N2CCCC[C@@H]2C(=O)O)n(C)n1,train,8,0,1,30427 +pos,POS-C022373,Cc1cc(C(=O)N2CCCCc3ccccc32)ccc1CNC(=O)N1CCC[C@H]1C(=O)N(C)C,train,8,0,1,395319 +pos,POS-C022374,Cc1cc(C(=O)N2CCCN(CC(=O)O)CC2)ccc1F,train,8,0,1,102442 +pos,POS-C022376,Cc1cc(C(=O)N2CCCc3cnc(N4CCOCC4)nc32)no1,train,5,0,1,140308 +pos,POS-C022377,Cc1cc(C(=O)N2CCN(C(=O)C3CCCO3)CC2)nc(C2CC2)n1,train,5,0,1,231841 +pos,POS-C022380,Cc1cc(C(=O)N2CCN(C)C(Cc3ccccc3)C2)n[nH]1,train,8,0,1,187522 +pos,POS-C022381,Cc1cc(C(=O)N2CCN(C)CC2)nn1CC(=O)NCC(C)C,train,10,0,1,154714 +pos,POS-C022382,Cc1cc(C(=O)N2CCN(C3CCOCC3)CC2)ccc1O,train,8,0,1,192490 +pos,POS-C022384,Cc1cc(C(=O)N2CCN(Cc3cccnc3)CC2)nc(C2CC2)n1,train,9,0,1,262893 +pos,POS-C022385,Cc1cc(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)C(=O)NCC4)CC2)c(C)o1,train,8,0,1,290026 +pos,POS-C022386,Cc1cc(C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)ncc1F,train,8,0,1,529492 +pos,POS-C022387,Cc1cc(C(=O)N2CCN(c3nc(C)c(F)c(=O)[nH]3)CC2)ncc1F,train,8,0,1,130179 +pos,POS-C022389,Cc1cc(C(=O)N2CCN(c3nc4ccc(F)cc4s3)CC2)no1,train,8,0,1,123700 +pos,POS-C022390,Cc1cc(C(=O)N2CCN(c3ncccc3C(N)=O)CC2)n(C)n1,train,8,0,1,144345 +pos,POS-C022392,Cc1cc(C(=O)N2CCN(c3nccn3C)CC2)c(C)o1,train,8,0,1,459735 +pos,POS-C022393,Cc1cc(C(=O)N2CCN(c3ncnc4ccsc34)CC2)c(C)o1,train,8,0,1,172301 +pos,POS-C022394,Cc1cc(C(=O)N2CCOC3(CCOCC3)CC2)ccc1-n1cccn1,train,8,0,1,484330 +pos,POS-C022396,Cc1cc(C(=O)N2CCOCC2)nn1CC(=O)NC1CCCCC1,train,8,0,1,196003 +pos,POS-C022397,Cc1cc(C(=O)N2CCOCC23CCOC3)nc2ccccc12,train,8,0,1,217334 +pos,POS-C022398,Cc1cc(C(=O)N2CCO[C@@H](c3ccc(Cl)cc3)C2)n[nH]1,train,5,0,1,92035 +pos,POS-C022400,Cc1cc(C(=O)N2CCSC(c3ccco3)CC2)c(C)o1,train,5,0,1,140779 +pos,POS-C022401,Cc1cc(C(=O)N2CC[C@@]3(CO)CCC[C@@H]23)c(Br)s1,train,5,0,1,70672 +pos,POS-C022402,Cc1cc(C(=O)N2CC[S+]([O-])CC2)cc(C)c1OCC(=O)O,train,5,0,1,105017 +pos,POS-C022403,Cc1cc(C(=O)N2CCc3[nH]cnc3C2c2cccnc2)oc1C,train,8,0,1,472851 +pos,POS-C022406,Cc1cc(C(=O)N2C[C@H](c3cn(C)cn3)[C@@H](N)C2)nc2ccccc12,train,8,0,1,256877 +pos,POS-C022407,Cc1cc(C(=O)N2Cc3ccccc3C[C@H]2C(N)=O)cc(=O)[nH]1,train,5,0,1,167632 +pos,POS-C022408,Cc1cc(C(=O)N2Cc3cnn(C)c3Nc3ccccc32)ccc1CNC(=O)N1CCC[C@H]1C(=S)N(C)C,train,5,0,1,399653 +pos,POS-C022411,Cc1cc(C(=O)NC(C)(C)C)cc(C#Cc2ccc3c4c(oc3c2)C(C)(C)c2cc(NS(C)(=O)=O)ccc2C4=O)n1,train,6,0,1,410365 +pos,POS-C022412,Cc1cc(C(=O)NC(C)(Cn2cccn2)C(N)=O)ccc1Cl,train,5,0,1,95349 +pos,POS-C022413,Cc1cc(C(=O)NC(C)C)ccc1NC(=O)c1nnn(-c2cccc3c2CCN(C)C3)c1C,train,8,0,1,380196 +pos,POS-C022414,Cc1cc(C(=O)NC(C)C2(S(C)(=O)=O)CC2)n2nc(C)cc2n1,train,8,0,1,106718 +pos,POS-C022416,Cc1cc(C(=O)NC(C)c2ccccc2)n(-c2ccccc2)n1,train,8,0,1,479263 +pos,POS-C022417,Cc1cc(C(=O)NC(CCO)C2CCCCC2)c(C)n1CC(F)(F)F,train,8,0,1,235685 +pos,POS-C022419,Cc1cc(C(=O)NC2(C(=O)O)CCSC2)c(C)o1,train,8,0,1,28612 +pos,POS-C022422,Cc1cc(C(=O)NC2(c3cccs3)CCOCC2)c(C)o1,train,5,0,1,140759 +pos,POS-C022423,Cc1cc(C(=O)NC2(c3nccs3)CCCC2)c2cnn(C(C)C)c2n1,train,8,0,1,263090 +pos,POS-C022424,Cc1cc(C(=O)NC2C3CCOC3C23CCC3)nc2[nH]c(=O)[nH]c(=O)c12,train,8,0,1,219308 +pos,POS-C022426,Cc1cc(C(=O)NC2CC3(CCN(C)CC3)Oc3ccccc32)c2c(C)[nH]nc2n1,train,8,0,1,492913 +pos,POS-C022427,Cc1cc(C(=O)NC2CCC(=O)NC2=O)nn1C1CCCCC1,train,8,0,1,149362 +pos,POS-C022428,Cc1cc(C(=O)NC2CCC(C(=O)O)CC2)n[nH]1,train,5,0,1,30356 +pos,POS-C022430,Cc1cc(C(=O)NC2CCCC2)nc2cc(-c3cccs3)nn12,train,5,0,1,172956 +pos,POS-C022432,Cc1cc(C(=O)NC2CCCOCC2)cc(S(N)(=O)=O)c1C,train,5,0,1,110633 +pos,POS-C022433,Cc1cc(C(=O)NC2CN(c3cc(C(F)(F)F)ccn3)C2)c(C)o1,train,8,0,1,126156 +pos,POS-C022435,Cc1cc(C(=O)NC2COc3ccccc3C2)n(C)n1,train,8,0,1,96273 +pos,POS-C022436,Cc1cc(C(=O)NCC(=O)O)nc2ccccc12,train,8,0,1,507133 +pos,POS-C022437,Cc1cc(C(=O)NCC(C)(O)C(=O)O)c2c(C)noc2n1,train,5,0,1,43727 +pos,POS-C022438,Cc1cc(C(=O)NCC(C)C)ccc1NC(=O)c1ccc2[nH]ncc2n1,train,8,0,1,257204 +pos,POS-C022439,Cc1cc(C(=O)NCC(Cc2ccccc2)C(=O)O)ncn1,train,5,0,1,130991 +pos,POS-C022440,Cc1cc(C(=O)NCC(O)CN2CCCC2=O)oc1Br,train,5,0,1,46356 +pos,POS-C022441,Cc1cc(C(=O)NCC(O)c2ccc(-c3ccsc3)cc2)c(C)o1,train,5,0,1,250762 +pos,POS-C022442,Cc1cc(C(=O)NCC(O)c2ccnn2C)ccc1N1CCOCC1,train,5,0,1,231687 +pos,POS-C022446,Cc1cc(C(=O)NCC2(O)CSCCSC2)c(C)o1,train,5,0,1,452751 +pos,POS-C022447,Cc1cc(C(=O)NCC2CC2)c2ccc(F)cc2n1,train,8,0,1,456972 +pos,POS-C022450,Cc1cc(C(=O)NCC2CCN(Cc3cccs3)CC2)n(C)n1,train,8,0,1,193422 +pos,POS-C022451,Cc1cc(C(=O)NCC2CCN(c3ccccn3)CC2)no1,train,8,0,1,519605 +pos,POS-C022452,Cc1cc(C(=O)NCC2CN(C)CCO2)ccc1F,train,8,0,1,73244 +pos,POS-C022454,Cc1cc(C(=O)NCCCCC(N)=O)ccc1O,train,5,0,1,48827 +pos,POS-C022455,Cc1cc(C(=O)NCCCSC2CCCCC2)n(-c2ccccc2)n1,train,5,0,1,298055 +pos,POS-C022456,Cc1cc(C(=O)NCCN2CCN(S(C)(=O)=O)CC2)no1,train,13,0,1,32741 +pos,POS-C022457,Cc1cc(C(=O)NCCN2c3ccccc3N(C)S2(=O)=O)c(C)o1,train,8,0,1,139395 +pos,POS-C022458,Cc1cc(C(=O)NCCOc2ccccc2-c2ccccc2)n[nH]1,train,8,0,1,249038 +pos,POS-C022459,Cc1cc(C(=O)NCCc2c[nH]c3ccccc23)c2c(=O)n(C)c(=O)n(C)c2n1,train,8,0,1,311692 +pos,POS-C022461,Cc1cc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)no1,train,5,0,1,43714 +pos,POS-C022462,Cc1cc(C(=O)NCCc2ccn(-c3ccccc3)n2)n(C)n1,train,8,0,1,176796 +pos,POS-C022464,Cc1cc(C(=O)NCCc2nnc(-c3ccccc3)n2C)n(C)n1,train,8,0,1,525117 +pos,POS-C022465,Cc1cc(C(=O)NCCn2ccc(-c3cccs3)n2)c(C)o1,train,5,0,1,517502 +pos,POS-C022466,Cc1cc(C(=O)NCCn2nc(-c3ccc(F)cc3)ccc2=O)nc(C2CC2)n1,train,8,0,1,308316 +pos,POS-C022467,Cc1cc(C(=O)NCCn2nc(-c3cccs3)cc2C2CC2)no1,train,8,0,1,172390 +pos,POS-C022468,Cc1cc(C(=O)NCCn2nc(C(F)(F)F)ccc2=O)c(C)o1,train,8,0,1,61006 +pos,POS-C022469,Cc1cc(C(=O)NCc2cc(-c3ccc(F)cc3)on2)c(C)o1,train,8,0,1,161933 +pos,POS-C022470,Cc1cc(C(=O)NCc2cc(-c3ccc(F)cc3F)on2)no1,train,8,0,1,82493 +pos,POS-C022471,Cc1cc(C(=O)NCc2cc(-c3ccncc3)nn2C)c(C)o1,train,6,0,1,172285 +pos,POS-C022472,Cc1cc(C(=O)NCc2cc(C3CC3)n(C3CCCC3)n2)no1,train,7,0,1,188061 +pos,POS-C022473,Cc1cc(C(=O)NCc2ccc(-n3ccnc3)nc2)sc1C,train,5,0,1,128562 +pos,POS-C022474,Cc1cc(C(=O)NCc2ccc(Cl)cc2)n(-c2ccccc2)n1,train,8,0,1,203130 +pos,POS-C022475,Cc1cc(C(=O)NCc2cccc(N3CCOCC3)n2)cnn1,train,8,0,1,139948 +pos,POS-C022477,Cc1cc(C(=O)NCc2cccnc2-c2ccsc2)n(C)n1,train,8,0,1,128784 +pos,POS-C022479,Cc1cc(C(=O)NCc2nc(C)c(C(=O)O)s2)n[nH]1,train,5,0,1,13689 +pos,POS-C022481,Cc1cc(C(=O)NCc2nncn2C(C)C)n(C)n1,train,8,0,1,31776 +pos,POS-C022483,Cc1cc(C(=O)NNC(=S)NC(C)c2ccccc2)cs1,train,5,0,1,97160 +pos,POS-C022484,Cc1cc(C(=O)NNCc2ccccc2)no1,train,13,0,1,25479 +pos,POS-C022485,Cc1cc(C(=O)NOCCO)c(Nc2ccc(I)cc2F)n(C)c1=O,train,5,0,1,462275 +pos,POS-C022486,Cc1cc(C(=O)N[C@@H](C)C(=O)O)c(Cl)cc1F,train,5,0,1,11208 +pos,POS-C022487,Cc1cc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)sc1CC[C@@H]1CNc2[nH]c(N)nc(=O)c2C1,train,4,0,1,295707 +pos,POS-C022488,Cc1cc(C(=O)N[C@H](C)c2ccc(C(F)(F)F)nc2)n[nH]1,train,8,0,1,39926 +pos,POS-C022489,Cc1cc(C(=O)N[C@H]2CCO[C@@H]2c2ccnn2CC2CC2)c(Cl)cc1F,train,8,0,1,254796 +pos,POS-C022490,Cc1cc(C(=O)Nc2cc(C(C)(C)C)no2)nc(C2CC2)n1,train,8,0,1,519527 +pos,POS-C022492,Cc1cc(C(=O)Nc2cc(C3CCOCC3)[nH]n2)cc(C)c1F,train,8,0,1,179260 +pos,POS-C022493,Cc1cc(C(=O)Nc2cc(Nc3ccc4c(/C=C/c5ccccn5)n[nH]c4c3)ccc2F)n(C)n1,train,6,0,1,495541 +pos,POS-C022495,Cc1cc(C(=O)Nc2ccc(C(=O)N3CCC(C(=O)O)CC3)cc2)nn1C,train,8,0,1,260394 +pos,POS-C022497,Cc1cc(C(=O)Nc2ccc(F)cc2Cl)nc(C2CC2)n1,train,5,0,1,85138 +pos,POS-C022498,Cc1cc(C(=O)Nc2ccc(N3CCCS3(=O)=O)cc2)c(C)o1,train,8,0,1,135222 +pos,POS-C022500,Cc1cc(C(=O)Nc2ccc(OCC(=O)O)c(Cl)c2)c(C)[nH]1,train,5,0,1,456837 +pos,POS-C022501,Cc1cc(C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)ccc1F,train,5,0,1,213158 +pos,POS-C022503,Cc1cc(C(=O)Nc2ccc3c(c2)OCCO3)nc(C2CC2)n1,train,8,0,1,167770 +pos,POS-C022504,Cc1cc(C(=O)Nc2ccc3sc(C)nc3c2)nc(C2CC2)n1,train,5,0,1,165464 +pos,POS-C022505,Cc1cc(C(=O)Nc2cccc(-c3ccn[nH]3)c2)nc(C2CC2)n1,train,16,0,1,528751 +pos,POS-C022506,Cc1cc(C(=O)Nc2cccc(-c3nc4ccccc4o3)c2)n(C)n1,train,8,0,1,242049 +pos,POS-C022507,Cc1cc(C(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)on1,train,8,0,1,532453 +pos,POS-C022508,Cc1cc(C(=O)Nc2cccc(C(F)(F)F)c2F)nc(C2CC2)n1,train,5,0,1,515699 +pos,POS-C022509,Cc1cc(C(=O)Nc2cccc(OCC(=O)O)c2)n(C)n1,train,5,0,1,64249 +pos,POS-C022511,Cc1cc(C(=O)Nc2ccccc2OC(F)(F)F)nc(C2CC2)n1,train,8,0,1,120455 +pos,POS-C022513,Cc1cc(C(=O)Nc2cnn(CC(=O)O)c2)sc1C,train,5,0,1,25577 +pos,POS-C022514,Cc1cc(C(=O)Nc2nc(-c3cccnc3)cs2)nc(C2CC2)n1,train,5,0,1,162841 +pos,POS-C022515,Cc1cc(C(=O)Nc2nc(-c3cccnc3)cs2)ncc1F,train,5,0,1,82699 +pos,POS-C022516,Cc1cc(C(=O)Nc2nc(C)c(C(=O)N(C)C)s2)nc(C2CC2)n1,train,8,0,1,140223 +pos,POS-C022517,Cc1cc(C(=O)Nc2nc(N(C)C)n[nH]2)nn1C(C)(C)C,train,8,0,1,52410 +pos,POS-C022518,Cc1cc(C(=O)Nc2nc3c(C)ccc(C)c3s2)n(C(C)C)n1,train,8,0,1,181386 +pos,POS-C022519,Cc1cc(C(=O)Nc2nc3c(C)cccc3s2)nc(C2CC2)n1,train,5,0,1,165575 +pos,POS-C022520,Cc1cc(C(=O)Nc2nc3c(Cl)c(Cl)ccc3s2)nn1C,train,5,0,1,35811 +pos,POS-C022521,Cc1cc(C(=O)Nc2nc3c(s2)CCCC3)nc(C2CC2)n1,train,8,0,1,518198 +pos,POS-C022523,Cc1cc(C(=O)Nc2nc3c(s2)CNCC3)no1,train,5,0,1,13669 +pos,POS-C022524,Cc1cc(C(=O)Nc2nc3cccc(Cl)c3n2[C@@H]2CCCCN(C(=O)/C=C/CN(C)C)C2)ccn1,train,5,0,1,387795 +pos,POS-C022525,Cc1cc(C(=O)Nc2nn(C)c3c2CC(C)C(=O)N3)c(C)o1,train,13,0,1,100641 +pos,POS-C022526,Cc1cc(C(=O)Nc2sc3c(c2C(N)=O)CCN(C(C)C)C3)no1,train,8,0,1,144066 +pos,POS-C022527,Cc1cc(C(=O)O)[nH]c(=O)c1,train,8,0,1,433420 +pos,POS-C022528,Cc1cc(C(=O)O)c(C)n1-c1ccccn1,train,8,0,1,24172 +pos,POS-C022529,Cc1cc(C(=O)O)c(C)n1-c1cccnc1,train,8,0,1,24253 +pos,POS-C022531,Cc1cc(C(=O)O)c(C)n1-c1cnn(C)c1,train,8,0,1,14387 +pos,POS-C022532,Cc1cc(C(=O)O)c(C)n1-c1ncccn1,train,5,0,1,11689 +pos,POS-C022533,Cc1cc(C(=O)O)c(C)n1-c1nccs1,train,5,0,1,486 +pos,POS-C022535,Cc1cc(C(=O)O)c(C)n1C1CC1,train,5,0,1,3735 +pos,POS-C022536,Cc1cc(C(=O)O)c(C)n1C1CCCOC1,train,8,0,1,30921 +pos,POS-C022537,Cc1cc(C(=O)O)c(C)n1C1CCOCC1,train,8,0,1,30908 +pos,POS-C022538,Cc1cc(C(=O)O)c(C)n1C1CN2CCC1CC2,train,8,0,1,455171 +pos,POS-C022539,Cc1cc(C(=O)O)c(C)n1CC1CC1,train,8,0,1,16825 +pos,POS-C022540,Cc1cc(C(=O)O)c(C)n1Cc1ccccn1,train,8,0,1,42044 +pos,POS-C022541,Cc1cc(C(=O)O)c(C)n1Cc1ccco1,train,8,0,1,25909 +pos,POS-C022542,Cc1cc(C(=O)O)c(C)n1Cc1cccs1,train,8,0,1,25742 +pos,POS-C022543,Cc1cc(C(=O)O)c(C)n1Cc1ccncc1,train,8,0,1,42004 +pos,POS-C022544,Cc1cc(C(=O)O)c(C)nn1,train,8,0,1,433778 +pos,POS-C022547,Cc1cc(C(=O)O)c2c(C)nn(C(C)(C)C)c2n1,train,8,0,1,46851 +pos,POS-C022548,Cc1cc(C(=O)O)c2c(C)nn(C)c2n1,train,7,0,1,1515 +pos,POS-C022549,Cc1cc(C(=O)O)c2ccc(F)cc2n1,train,7,0,1,20044 +pos,POS-C022550,Cc1cc(C(=O)O)c2ccccc2n1,train,6,0,1,448809 +pos,POS-C022551,Cc1cc(C(=O)O)c2cnn(C(C)C)c2n1,train,8,0,1,14405 +pos,POS-C022553,Cc1cc(C(=O)O)c2cnn(C3CCCC3)c2n1,train,8,0,1,43394 +pos,POS-C022554,Cc1cc(C(=O)O)cc(=O)[nH]1,train,8,0,1,433488 +pos,POS-C022555,Cc1cc(C(=O)O)cc(S(=O)(=O)N(C)CC2CCCOC2)c1C,train,5,0,1,152160 +pos,POS-C022556,Cc1cc(C(=O)O)ccc1-c1ccc(/C=N/NC(=S)NCc2ccccc2)o1,train,5,0,1,307295 +pos,POS-C022557,Cc1cc(C(=O)O)ccc1-n1cccn1,train,8,0,1,503688 +pos,POS-C022558,Cc1cc(C(=O)O)ccc1-n1cncn1,train,8,0,1,9412 +pos,POS-C022560,Cc1cc(C(=O)O)ccc1NS(=O)(=O)c1ccc2ncccc2c1,train,5,0,1,465903 +pos,POS-C022561,Cc1cc(C(=O)O)ccc1S(=O)(=O)NC(C)c1c(C)noc1C,train,5,0,1,99777 +pos,POS-C022562,Cc1cc(C(=O)O)ccc1S(=O)(=O)NCCN1CCCOCC1,train,5,0,1,514783 +pos,POS-C022563,Cc1cc(C(=O)O)n(C)n1,train,8,0,1,430474 +pos,POS-C022564,Cc1cc(C(=O)O)n2nc(C)cc2n1,train,8,0,1,446277 +pos,POS-C022565,Cc1cc(C(=O)O)n[nH]1,train,5,0,1,557231 +pos,POS-C022566,Cc1cc(C(=O)O)nc(=O)[nH]1,train,5,0,1,429861 +pos,POS-C022567,Cc1cc(C(=O)O)nc(N2CCCC(C(=O)c3ccccn3)C2)n1,train,5,0,1,172616 +pos,POS-C022568,Cc1cc(C(=O)O)nc2c(C(C)C)cnn12,train,8,0,1,14429 +pos,POS-C022570,Cc1cc(C(=O)O)ncc1C(F)F,train,8,0,1,558829 +pos,POS-C022571,Cc1cc(C(=O)O)nn1-c1c(F)cccc1F,train,6,0,1,19897 +pos,POS-C022572,Cc1cc(C(=O)O)nn1-c1ccc(F)cc1,train,6,0,1,505012 +pos,POS-C022573,Cc1cc(C(=O)O)nn1-c1ccc(F)cc1F,train,6,0,1,19912 +pos,POS-C022574,Cc1cc(C(=O)O)nn1-c1cccc(C#N)c1,train,6,0,1,35324 +pos,POS-C022577,Cc1cc(C(=O)O)nn1-c1ccccn1,train,8,0,1,9441 +pos,POS-C022578,Cc1cc(C(=O)O)nn1C(C)C,train,8,0,1,558551 +pos,POS-C022579,Cc1cc(C(=O)O)nn1C(C)C1CC1,train,8,0,1,502937 +pos,POS-C022580,Cc1cc(C(=O)O)nn1C1CCCCC1,train,9,0,1,448298 +pos,POS-C022583,Cc1cc(C(C)(C)C)cc(C)c1CC1=NCCN1,train,12,0,1,152372 +pos,POS-C022584,Cc1cc(C(C)(C)C)cc(C)c1CSc1ncnc2nc[nH]c12,train,5,0,1,475737 +pos,POS-C022588,Cc1cc(C(C)Nc2ccc(-c3cn4c(n3)CCCC4)cc2)nn1C,train,8,0,1,295311 +pos,POS-C022590,Cc1cc(C(C)O)c2nc(N3CCOCC3)cc(=O)n2c1,train,6,0,1,103225 +pos,POS-C022592,Cc1cc(C(F)(F)F)ccc1S(=O)(=O)NC1CCN(CC(=O)O)CC1,train,8,0,1,458994 +pos,POS-C022593,Cc1cc(C(F)(F)F)n2nc(C(=O)O)cc2n1,train,5,0,1,444080 +pos,POS-C022594,Cc1cc(C(F)(F)F)n2ncc(C(=O)O)c2n1,train,5,0,1,444090 +pos,POS-C022595,Cc1cc(C(F)(F)F)nc(C(=O)NCC2(C(=O)O)CC2)n1,train,5,0,1,23598 +pos,POS-C022596,Cc1cc(C(F)(F)F)nc(CCNC(=O)CCc2ccccc2)n1,train,8,0,1,170754 +pos,POS-C022597,Cc1cc(C(F)(F)F)nc(CCNC(=O)c2ccsc2)n1,train,8,0,1,38093 +pos,POS-C022599,Cc1cc(C(F)(F)F)nc(N2CCCC23CCOCC3)n1,train,8,0,1,71033 +pos,POS-C022600,Cc1cc(C(F)(F)F)nc(N2CCN(C(=O)OC(C)(C)C)CC2)n1,train,5,0,1,108010 +pos,POS-C022601,Cc1cc(C(F)(F)F)nc(N2CCN(Cc3cocn3)CC2)n1,train,8,0,1,509966 +pos,POS-C022602,Cc1cc(C(F)(F)F)nc(N2CCN(c3ncncc3F)CC2)n1,train,5,0,1,61251 +pos,POS-C022603,Cc1cc(C(F)(F)F)nc(SCCN2CCCCC2)c1C#N,train,9,0,1,98697 +pos,POS-C022604,Cc1cc(C(F)(F)F)nc(SCc2nc3ccccc3[nH]2)n1,train,8,0,1,56454 +pos,POS-C022605,Cc1cc(C(F)(F)F)nc2sc(C(=O)c3ccc(F)cc3F)c(N)c12,train,5,0,1,465435 +pos,POS-C022608,Cc1cc(C(F)(F)F)nn1CC(=O)Nc1ccc2c(c1)OCO2,train,5,0,1,57668 +pos,POS-C022609,Cc1cc(C(F)(F)F)nn1CC(=O)Nc1sc2c(c1C#N)CCC(C(C)(C)C)C2,train,5,0,1,288938 +pos,POS-C022612,Cc1cc(C(F)(F)F)nn1CCC(=O)Nc1nccs1,train,13,0,1,11487 +pos,POS-C022613,Cc1cc(C(F)(F)F)nn1CCC(=O)O,train,8,0,1,438777 +pos,POS-C022614,Cc1cc(C(F)F)c2c(C)nn(CC(=O)O)c2n1,train,8,0,1,11284 +pos,POS-C022615,Cc1cc(C(F)F)n(CC(=O)O)n1,train,8,0,1,433674 +pos,POS-C022616,Cc1cc(C(F)F)n2ncc(C(=O)N3CCc4ccccc4C3)c2n1,train,8,0,1,203450 +pos,POS-C022617,Cc1cc(C(F)F)n2ncc(C(=O)O)c2n1,train,5,0,1,444533 +pos,POS-C022618,Cc1cc(C(F)F)nc2sc(C(=O)Nc3ccc4c(c3)OCO4)c(N)c12,train,5,0,1,157672 +pos,POS-C022619,Cc1cc(C(F)F)nn1C(C)C(=O)O,train,8,0,1,501463 +pos,POS-C022620,Cc1cc(C(F)F)nn1CC(=O)N1c2ccccc2CC1C,train,8,0,1,130006 +pos,POS-C022621,Cc1cc(C(F)F)nn1CC(=O)NC(C)C1CC2CCC1C2,train,8,0,1,150206 +pos,POS-C022622,Cc1cc(C(F)F)nn1CC(=O)Nc1cccc2ccccc12,train,5,0,1,161586 +pos,POS-C022623,Cc1cc(C(F)F)nn1CC(=O)Nc1ncc(Br)s1,train,5,0,1,8746 +pos,POS-C022625,Cc1cc(C(N)=O)c(NC(=S)NC(=O)c2ccccc2)s1,train,5,0,1,59567 +pos,POS-C022626,Cc1cc(C(N)=O)ccc1-n1c(CCC(=O)O)ccc1-c1ccc(-n2ccnc2)cc1,train,8,0,1,548758 +pos,POS-C022627,Cc1cc(C(O)CCNc2ncnc3c2ncn3C)c(C)o1,train,5,0,1,103987 +pos,POS-C022628,Cc1cc(C)c(-c2c(O)[nH]c3c(c2=O)C(=O)CC(C)(C)C3)c(C)c1,train,6,0,1,291144 +pos,POS-C022629,Cc1cc(C)c(-c2c(O)c3c(n(C)c2=O)CC(C)(C)CC3=O)c(C)c1,train,8,0,2,320958 +pos,POS-C022630,Cc1cc(C)c(-c2c(O)c3cccc4c3n(c2=O)CCC4)c(C)c1,train,7,0,1,542027 +pos,POS-C022633,Cc1cc(C)c(-c2csc(NC(=O)c3ccccc3)n2)c(C)c1,train,8,0,1,478463 +pos,POS-C022635,Cc1cc(C)c(-c2nnc(NC(=O)C(C)(C)C)s2)c(C)c1,train,16,0,1,146108 +pos,POS-C022637,Cc1cc(C)c(-n2nnnc2SCC(=O)Nc2nccs2)c(C)c1,train,8,0,1,94647 +pos,POS-C022639,Cc1cc(C)c(/C=N/NC(=O)c2ccc(Br)o2)c(C)c1,train,8,0,1,512861 +pos,POS-C022641,Cc1cc(C)c(/C=N/NC(=O)c2csc3ccccc23)c(C)c1,train,8,0,1,478519 +pos,POS-C022643,Cc1cc(C)c(C#N)c(N2CC(n3c(C4CC4)nc4ccccc43)C2)n1,train,8,0,1,311564 +pos,POS-C022645,Cc1cc(C)c(C#N)c(N2CCC(NS(=O)(=O)C3CC3)CC2)n1,train,5,0,1,149268 +pos,POS-C022647,Cc1cc(C)c(C#N)c(SCC(=O)Nc2nccs2)n1,train,5,0,1,38894 +pos,POS-C022649,Cc1cc(C)c(C#N)c(SCCC(=O)Nc2ccc(F)cc2)n1,train,8,0,1,164270 +pos,POS-C022651,Cc1cc(C)c(C(=O)CSc2nnc(-c3ccco3)o2)c(C)c1,train,8,0,1,466580 +pos,POS-C022655,Cc1cc(C)c(C(=O)N2CC3CC2C3c2ocnc2C(N)=O)s1,train,8,0,1,131021 +pos,POS-C022656,Cc1cc(C)c(C(=O)N2CCC(C)(C(=O)O)C2)o1,train,8,0,1,47823 +pos,POS-C022657,Cc1cc(C)c(C(=O)N2CCC(CC(=O)NC(c3cccs3)C(C)C)CC2)[nH]1,train,5,0,1,345716 +pos,POS-C022658,Cc1cc(C)c(C(=O)N2CCC(CC(=O)NCc3ccc4c(c3)OCO4)CC2)[nH]1,train,8,0,1,342227 +pos,POS-C022659,Cc1cc(C)c(C(=O)N2CCC(O)(c3ccc(Cl)cc3)CC2)c(=O)[nH]1,train,1,0,1,534347 +pos,POS-C022660,Cc1cc(C)c(C(=O)N2CCCCC2C(=O)O)o1,train,8,0,1,47841 +pos,POS-C022662,Cc1cc(C)c(C(=O)N2CCN(c3ncc(F)cn3)C(=O)C2)c(C)c1,train,8,0,1,213263 +pos,POS-C022663,Cc1cc(C)c(C(=O)NCC2(N3CCCCC3)CCN(C)CC2)o1,train,8,0,1,272602 +pos,POS-C022665,Cc1cc(C)c(C(=O)NCCc2c[nH]c3ccc(F)cc23)c(=O)[nH]1,train,5,0,1,209551 +pos,POS-C022666,Cc1cc(C)c(C(=O)NCCc2nc(-c3ccccc3)no2)c(=O)[nH]1,train,5,0,1,529404 +pos,POS-C022667,Cc1cc(C)c(C(=O)NCCc2nc3ccccc3n2C)c(=O)[nH]1,train,8,0,1,218794 +pos,POS-C022668,Cc1cc(C)c(C(=O)NCCn2c(=O)c(=O)[nH]c3ccccc32)c(=O)[nH]1,train,5,0,1,211735 +pos,POS-C022669,Cc1cc(C)c(C(=O)NC[C@H]2CC[C@@H](c3n[nH]c(C)n3)O2)[nH]1,train,8,0,1,109055 +pos,POS-C022671,Cc1cc(C)c(C(=O)Nc2ccc3c(c2)NC(=O)CO3)c(=O)[nH]1,train,8,0,1,124402 +pos,POS-C022673,Cc1cc(C)c(C)c(OCC(O)CN2CCCCC2C)c1,train,16,0,1,237542 +pos,POS-C022676,Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(n3nc(C(F)(F)F)n(C)c3=O)CC2)c1C,train,8,0,1,535827 +pos,POS-C022677,Cc1cc(C)c(C)c(S(=O)(=O)N2CCc3nc[nH]c3C2)c1C,train,8,0,1,520041 +pos,POS-C022678,Cc1cc(C)c(C)c(S(=O)(=O)N2CCc3ncncc3C2)c1C,train,13,0,1,525487 +pos,POS-C022679,Cc1cc(C)c(C)c(S(=O)(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)c1C,train,5,0,1,317868 +pos,POS-C022681,Cc1cc(C)c(C)c(S(=O)(=O)NC2CN(c3cnccn3)C2)c1C,train,8,0,1,188308 +pos,POS-C022682,Cc1cc(C)c(C)c(S(=O)(=O)NCC2CCN(Cc3ccco3)CC2)c1C,train,8,0,1,543920 +pos,POS-C022683,Cc1cc(C)c(C)c(S(=O)(=O)NCCCN2CCOCC2)c1C,train,7,0,1,197030 +pos,POS-C022686,Cc1cc(C)c(C)c(S(=O)(=O)NCCc2ccsc2)c1C,train,5,0,1,147090 +pos,POS-C022687,Cc1cc(C)c(C)c(S(=O)(=O)NCc2ccccn2)c1C,train,8,0,1,142384 +pos,POS-C022688,Cc1cc(C)c(C)c(S(=O)(=O)NCc2cccs2)c1C,train,5,0,1,104531 +pos,POS-C022689,Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccc(C(=O)NCc3ccccn3)cc2)c1C,train,5,0,1,354933 +pos,POS-C022690,Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccc(Cl)cn2)c1C,train,8,0,1,95125 +pos,POS-C022693,Cc1cc(C)c(C)c(S(=O)(=O)Nc2cnc3ccccc3c2)c1C,train,8,0,1,534064 +pos,POS-C022695,Cc1cc(C)c(C2=NOC3C4CCC(C4)C23)c(C)c1,train,24,0,1,185168 +pos,POS-C022696,Cc1cc(C)c(CC(N)C(=O)O)c(C)c1,train,8,0,1,30739 +pos,POS-C022697,Cc1cc(C)c(CN2CCc3c(Cl)cc(-c4c(C)noc4C)c(Cl)c3C2=O)c(=O)[nH]1,train,5,0,1,332227 +pos,POS-C022700,Cc1cc(C)c(CNC(=O)c2c(C)cn(Cc3ccc(C(F)(F)F)cc3)c2C)c(=O)[nH]1,train,8,0,1,353266 +pos,POS-C022701,Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(CN4CCOCC4)cc3)cc3c2cnn3C2CCCC2)c(=O)[nH]1,train,5,0,1,410740 +pos,POS-C022704,Cc1cc(C)c(CNC(=O)c2n[nH]c3c2C[C@H](C)O[C@@H]3C)c(=O)[nH]1,train,8,0,1,188448 +pos,POS-C022705,Cc1cc(C)c(CNc2nc(C(C)(C)C)ns2)c(=O)[nH]1,train,8,0,1,76030 +pos,POS-C022707,Cc1cc(C)c(N2CC(C(=O)NCc3ccnc(-n4ccnc4)c3)CC2=O)c(C)c1,train,7,0,1,355123 +pos,POS-C022708,Cc1cc(C)c(N2CC(C(=O)O)CC2=O)c(C)c1,train,8,0,1,70139 +pos,POS-C022710,Cc1cc(C)c(N2CCN(S(=O)(=O)N(C)C)CC2)c(C)c1,train,16,0,1,114324 +pos,POS-C022711,Cc1cc(C)c(NC(=O)C2(c3cccs3)CCOCC2)c(C)c1,train,8,0,1,263295 +pos,POS-C022715,Cc1cc(C)c(NC(=O)CC2SC(Nc3ccc(C)c(C)c3)=NC2=O)c(C)c1,train,8,0,1,339393 +pos,POS-C022716,Cc1cc(C)c(NC(=O)CN(CC(=O)O)CC(=O)O)c(C)c1Br,train,13,0,1,101812 +pos,POS-C022717,Cc1cc(C)c(NC(=O)CN2C(=O)CSC(C)C2=O)c(C)c1,train,8,0,1,142666 +pos,POS-C022720,Cc1cc(C)c(NC(=O)CN2CCNCC2)c(C)c1,train,5,0,1,112160 +pos,POS-C022721,Cc1cc(C)c(NC(=O)COc2cccc3cccnc23)c(C)c1,train,8,0,1,282456 +pos,POS-C022722,Cc1cc(C)c(NC(=O)CSCc2ccccc2C)c(C)c1,train,8,0,1,263576 +pos,POS-C022723,Cc1cc(C)c(NC(=O)CSCc2nc3ccccc3[nH]2)c(C)c1,train,8,0,1,256729 +pos,POS-C022724,Cc1cc(C)c(NC(=O)CSc2cn(C)c3ccccc23)c(C)c1,train,6,0,1,287381 +pos,POS-C022725,Cc1cc(C)c(NC(=O)CSc2nc(=O)n(Cc3ccncc3)c3c2CCCC3)c(C)c1,train,8,0,1,378899 +pos,POS-C022726,Cc1cc(C)c(NC(=O)CSc2nccc3ccccc23)c(C)c1,train,5,0,1,282755 +pos,POS-C022727,Cc1cc(C)c(NC(=O)CSc2nnc(COc3c(C)cccc3C)o2)c(C)c1,train,8,0,1,339590 +pos,POS-C022728,Cc1cc(C)c(NC(=O)Cc2cccc3ccccc23)c(C)c1,train,5,0,1,541943 +pos,POS-C022729,Cc1cc(C)c(NC(=O)Cn2ccc(-c3ccccc3)n2)c(C)c1,train,8,0,1,539003 +pos,POS-C022730,Cc1cc(C)c(NC(=O)N(Cc2ccc3c(c2)Cc2ccccc2-3)C2CCCCCC2)c(C)c1,train,8,0,1,409075 +pos,POS-C022731,Cc1cc(C)c(NC(=O)N2CCCC2c2cc(C)no2)c(C)c1,train,8,0,1,227445 +pos,POS-C022732,Cc1cc(C)c(NC(=O)[C@H]2C[C@@H]2c2ccccc2C)c(C)n1,train,8,0,1,258726 +pos,POS-C022733,Cc1cc(C)c(NC(=O)c2cc3ccccc3c(=O)o2)c(C)c1,train,5,0,1,244278 +pos,POS-C022735,Cc1cc(C)c(NC(=O)c2ccc(-n3cccn3)nc2)c(C)c1,train,10,0,2,211366 +pos,POS-C022738,Cc1cc(C)c(Nc2ccnc(Nc3ccc(C#N)cc3)n2)c(C)c1,train,4,0,1,280525 +pos,POS-C022739,Cc1cc(C)c(O)c(NC(=S)NC(=O)c2ccc3c(c2)OCO3)c1,train,5,0,1,164822 +pos,POS-C022740,Cc1cc(C)c(OCC(=O)NCc2ccc(-c3nn4c(C)nnc4s3)cc2)c(Cl)c1,train,8,0,1,307865 +pos,POS-C022742,Cc1cc(C)c(OCC(=O)Nc2cccc(C)n2)c(Cl)c1,train,8,0,1,129534 +pos,POS-C022743,Cc1cc(C)c(OCC(O)CN2CCN(CC(O)COc3c(C)cc(C)cc3C)CC2)c(C)c1,train,8,0,1,401105 +pos,POS-C022744,Cc1cc(C)c(S(=O)(=O)N(C)C2CCOC2)c(C)c1CC(=O)O,train,5,0,1,152165 +pos,POS-C022746,Cc1cc(C)c(S(=O)(=O)N(C)CCc2nccs2)c(C)c1,train,8,0,1,105722 +pos,POS-C022747,Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)NCc3ccc(C)nc3)CC2)c(C)c1,train,5,0,1,344336 +pos,POS-C022748,Cc1cc(C)c(S(=O)(=O)N2CCC=C(c3cnn(C)c3)C2)s1,train,5,0,1,514191 +pos,POS-C022749,Cc1cc(C)c(S(=O)(=O)N2CCCC(C(=O)Nc3ccccc3F)C2)c(C)c1,train,8,0,1,319635 +pos,POS-C022750,Cc1cc(C)c(S(=O)(=O)N2CCN(CCC(=O)O)CC2)s1,train,8,0,1,51200 +pos,POS-C022753,Cc1cc(C)c(S(=O)(=O)NCC(C)n2nc(C)nc2C)c(C)c1,train,8,0,1,521170 +pos,POS-C022754,Cc1cc(C)c(S(=O)(=O)NCC2(N3CCOCC3)CCSCC2)cc1C,train,5,0,1,272336 +pos,POS-C022755,Cc1cc(C)c(S(=O)(=O)NCCn2nc(-c3cccs3)ccc2=O)cc1C,train,5,0,1,256519 +pos,POS-C022756,Cc1cc(C)c(S(=O)(=O)NCc2cn3ccsc3n2)c(C)c1,train,13,0,1,96483 +pos,POS-C022757,Cc1cc(C)c(S(=O)(=O)Nc2c(C(F)F)n[nH]c2C)c(C)c1,train,5,0,1,68128 +pos,POS-C022758,Cc1cc(C)c(S(=O)(=O)Nc2c(C)nc(N(C)C)nc2C)cc1C,train,15,0,1,526425 +pos,POS-C022760,Cc1cc(C)c(S(=O)(=O)Nc2nc3c(C)cccc3s2)c(C)c1,train,8,0,1,523827 +pos,POS-C022761,Cc1cc(C)c(S(=O)(=O)Nc2ncn[nH]2)c(C)c1,train,5,0,1,15986 +pos,POS-C022762,Cc1cc(C)c(S(=O)(=O)c2nnn3c2nc(NCC2CCCO2)c2ccccc23)c(C)c1,train,5,0,1,355261 +pos,POS-C022763,Cc1cc(C)c(S(=O)(=O)n2c(=O)n(S(=O)(=O)c3cc(C)c(C)cc3C)c3ccccc32)cc1C,train,5,0,1,377282 +pos,POS-C022765,Cc1cc(C)c2[nH]c(=O)c(-c3[nH]cnc3-c3ccccc3)cc2c1,train,5,0,1,276604 +pos,POS-C022766,Cc1cc(C)c2[nH]c3c(c(=O)c2c1)CN(CC(=O)Nc1ccc2c(c1)OCCO2)CC3,train,8,0,1,493888 +pos,POS-C022769,Cc1cc(C)c2c(=O)cc(C(=O)NCC(c3cccs3)N3CCCCCC3)oc2c1,train,8,0,1,549288 +pos,POS-C022772,Cc1cc(C)c2c(N)c(C(=O)NN3CC(=O)N(c4ccccc4F)CC3=O)sc2n1,train,5,0,1,277691 +pos,POS-C022773,Cc1cc(C)c2c(N)c(C(=O)Nc3cccc(O)c3)sc2n1,train,8,0,1,124216 +pos,POS-C022774,Cc1cc(C)c2c(N)c(C(=O)Nc3nccs3)sc2n1,train,8,0,1,38904 +pos,POS-C022775,Cc1cc(C)c2c(N)c(C(=O)O)sc2n1,train,5,0,1,481 +pos,POS-C022777,Cc1cc(C)c2c(N)c(C(=O)c3cccc(Cl)c3)sc2n1,train,7,0,1,118672 +pos,POS-C022778,Cc1cc(C)c2c(N3CCCC3)nc(C(=O)N(C)Cc3ccccc3)nc2n1,train,7,0,1,339921 +pos,POS-C022779,Cc1cc(C)c2c(N3CCCCC3)nc(C(=O)NCc3cccnc3)nc2n1,train,6,0,1,487886 +pos,POS-C022781,Cc1cc(C)c2c(OCC(=O)N3CCC3(C)C)nn(C)c2n1,train,8,0,1,148920 +pos,POS-C022782,Cc1cc(C)c2c(OCC(=O)O)nn(C)c2n1,train,8,0,1,14466 +pos,POS-C022783,Cc1cc(C)c2c(c1)CCCN2C(=O)c1nnc2ccccc2n1,train,8,0,1,246793 +pos,POS-C022784,Cc1cc(C)c2c(c1)CN(C(=O)NCc1ncnn1C(C)(C)C)CC2,train,8,0,1,270517 +pos,POS-C022785,Cc1cc(C)c2c(c1)N(C(=O)C1CCS(=O)(=O)C1)CCC2,train,5,0,1,147237 +pos,POS-C022786,Cc1cc(C)c2c(c1)N(CC(=O)N1c3ccc(S(N)(=O)=O)cc3CC1C)CCC2,train,16,0,1,342098 +pos,POS-C022789,Cc1cc(C)c2c(n1)oc1c(N3CCN(Cc4ccc(Cl)cc4)CC3)ncnc12,train,8,0,1,333426 +pos,POS-C022791,Cc1cc(C)c2c(n1)sc1c(=O)n(-c3ccccc3)c(=O)[nH]c12,train,5,0,1,158016 +pos,POS-C022792,Cc1cc(C)c2c(n1)sc1c(=O)n(Cc3ccc(F)cc3)cnc12,train,6,0,1,527290 +pos,POS-C022793,Cc1cc(C)c2c(n1)sc1c(=O)n(Cc3cccnc3)c(C)nc12,train,5,0,1,204918 +pos,POS-C022794,Cc1cc(C)c2c(n1)sc1c(N3CCN(C)CC3)ncnc12,train,5,0,1,140485 +pos,POS-C022795,Cc1cc(C)c2c3c(oc2n1)C(=O)N(c1cccc(Cl)c1)CC(=O)N3,train,5,0,1,199844 +pos,POS-C022796,Cc1cc(C)c2cc(C(=O)N3CCC(n4ncc(C(=O)O)c4C)CC3)[nH]c2c1,train,8,0,1,318393 +pos,POS-C022797,Cc1cc(C)c2cc(C(=O)O)sc2n1,train,8,0,1,9731 +pos,POS-C022798,Cc1cc(C)c2ccc(N3CCC(C(=O)NC(C)(C)C)C3)nc2n1,train,7,0,1,268853 +pos,POS-C022800,Cc1cc(C)c2ccc(N3CCCC(COc4ccncc4)C3)nc2n1,train,8,0,1,318173 +pos,POS-C022801,Cc1cc(C)c2ccc(N3CCOC(C(=O)N4CCCC4)C3)nc2n1,train,8,0,1,265330 +pos,POS-C022802,Cc1cc(C)c2ccc(NC(=O)c3ccc(Cl)cc3Cl)nc2n1,train,13,0,2,157176 +pos,POS-C022804,Cc1cc(C)c2ccnc(N3C[C@H](CC(N)=O)[C@@H](O)C3)c2c1C,train,8,0,1,227458 +pos,POS-C022806,Cc1cc(C)c2nc(N(CCCN(C)C)C(=O)C3=COCCO3)sc2c1,train,8,0,1,535905 +pos,POS-C022807,Cc1cc(C)c2nc(N(CCCn3ccnc3)C(=O)C3COc4ccccc4O3)sc2c1,train,5,0,1,493727 +pos,POS-C022809,Cc1cc(C)c2nc(N(CCn3cccn3)C(=O)c3ccc4c(c3)OCCO4)sc2c1,train,5,0,1,351319 +pos,POS-C022810,Cc1cc(C)c2nc(NC(=O)CN3CCCCCC3)sc2c1,train,13,0,1,190694 +pos,POS-C022811,Cc1cc(C)c2nc(NC(=O)c3ccc4c(c3)OCO4)sc2c1,train,5,0,1,159725 +pos,POS-C022813,Cc1cc(C)c2nc(Nc3nc(=O)c4c([nH]3)CCCC4)nc(C)c2c1,train,5,0,1,256911 +pos,POS-C022816,Cc1cc(C)c2oc(C(=O)N(Cc3ccc(C(C)C)cc3)C3CCS(=O)(=O)C3)cc(=O)c2c1,train,5,0,1,387026 +pos,POS-C022817,Cc1cc(C)c2sc(N3CCN(C(=O)c4ccc5c(c4)OCCO5)CC3)nc2c1,train,8,0,1,336205 +pos,POS-C022818,Cc1cc(C)c2sc(NC(=O)C3CCCCN3S(C)(=O)=O)nc2c1,train,8,0,1,463616 +pos,POS-C022819,Cc1cc(C)c2sc(NC(=O)CCC3CCCC3)nc2n1,train,5,0,1,146130 +pos,POS-C022821,Cc1cc(C)c2sc(NC(=O)c3ccc4ccccc4c3)nc2n1,train,8,0,1,240431 +pos,POS-C022822,Cc1cc(C)cc(-c2cc(NC(=O)c3ccc(NC(N)=O)cc3)n[nH]2)c1,train,8,0,1,250186 +pos,POS-C022825,Cc1cc(C)cc(-c2nnc(NC(=O)CCC3CCNC3)s2)c1,train,8,0,1,470048 +pos,POS-C022827,Cc1cc(C)cc(-c2nnc3sc(C4CCCCC4)nn23)c1,train,6,0,1,525038 +pos,POS-C022829,Cc1cc(C)cc(-c2noc(CC3CNCCS3(=O)=O)n2)c1,train,8,0,1,459238 +pos,POS-C022830,Cc1cc(C)cc(-n2ccn3c(CCCC(=O)N4CCN(c5ccccn5)CC4)nnc3c2=O)c1,train,8,0,1,495898 +pos,POS-C022831,Cc1cc(C)cc(-n2nc(C(=O)N3CCCCC3c3cn[nH]c3)cc2C)c1,train,8,0,1,320461 +pos,POS-C022833,Cc1cc(C)cc(C(=O)N2CCCC(C(=O)NC3CC3)C2)c1,train,5,0,1,230712 +pos,POS-C022835,Cc1cc(C)cc(C(=O)N2CCCC(C(=O)NCc3ccco3)C2)c1,train,8,0,1,483884 +pos,POS-C022836,Cc1cc(C)cc(C(=O)N2CCCC(C(=O)O)C2)c1,train,8,0,1,104693 +pos,POS-C022837,Cc1cc(C)cc(C(=O)N2CCCCC2C(=O)O)c1,train,9,0,1,104664 +pos,POS-C022839,Cc1cc(C)cc(C(=O)NCC(=O)N2CCCC2c2nc(-c3ccccc3)n[nH]2)c1,train,8,0,1,355115 +pos,POS-C022844,Cc1cc(C)cc(C(=O)NOCCCCCC(=O)NO)c1,train,5,0,1,110547 +pos,POS-C022845,Cc1cc(C)cc(C(=O)Nc2c(C)cc(Br)cc2C)c1,train,5,0,1,169915 +pos,POS-C022846,Cc1cc(C)cc(C(=O)Nc2ccc(-c3nc4ncccc4o3)cc2)c1,train,5,0,1,485744 +pos,POS-C022847,Cc1cc(C)cc(C(=O)Nc2cccc(N3CCCCC3=O)c2)c1,train,8,0,1,287024 +pos,POS-C022849,Cc1cc(C)cc(C(=O)Nc2nc3c(s2)CC(C)CC3)c1,train,5,0,1,469192 +pos,POS-C022850,Cc1cc(C)cc(C(C)NC(=O)N2CCN(c3ncnc4c3cnn4C)CC2)c1,train,8,0,1,323527 +pos,POS-C022851,Cc1cc(C)cc(C(C)NC(=O)c2ccc(=O)n(-c3ccccc3)n2)c1,train,5,0,1,311001 +pos,POS-C022852,Cc1cc(C)cc(C(C)NS(=O)(=O)c2cn(C)cn2)c1,train,8,0,1,73478 +pos,POS-C022853,Cc1cc(C)cc(C(N)C(=O)O)c1,train,5,0,1,3680 +pos,POS-C022854,Cc1cc(C)cc(C(O)(c2cc(C)cc(C)c2)[C@@H]2CCCN2)c1,train,17,0,1,323614 +pos,POS-C022855,Cc1cc(C)cc(C(O)CNC(=O)C2(c3ccc(F)cc3)CCOCC2)c1,train,5,0,1,340745 +pos,POS-C022857,Cc1cc(C)cc(C2(C(=O)Nc3nnc(C(F)(F)F)s3)CC2)c1,train,5,0,1,87546 +pos,POS-C022858,Cc1cc(C)cc(C2CCN(C(=O)Nc3cnn(CC(F)F)c3)C2)c1,train,8,0,1,223616 +pos,POS-C022859,Cc1cc(C)cc(CC(C)NC(=O)N2CCCCC2C2CNC(=O)C2)c1,train,5,0,1,326354 +pos,POS-C022860,Cc1cc(C)cc(CSCC(=O)NN=C2CCCCCC2)c1,train,8,0,1,235149 +pos,POS-C022861,Cc1cc(C)cc(N2C(=O)CC(N3CCN(C4CC(=O)N(c5cc(C)cc(C)c5)C4=O)CC3)C2=O)c1,train,8,0,1,399243 +pos,POS-C022862,Cc1cc(C)cc(N2C(=O)CSC2c2ccccc2Cl)c1,train,8,0,1,163746 +pos,POS-C022863,Cc1cc(C)cc(N2CC(C(=O)Nc3nccs3)CC2=O)c1,train,5,0,1,517487 +pos,POS-C022864,Cc1cc(C)cc(N2CC(C)Cn3c2nc2c3c(=O)[nH]c(=O)n2C)c1,train,5,0,1,475001 +pos,POS-C022865,Cc1cc(C)cc(N2CCC(NC(=O)c3cccs3)C2=O)c1,train,13,0,1,523631 +pos,POS-C022866,Cc1cc(C)cc(NC(=O)C2CCN(S(C)(=O)=O)CC2)c1,train,5,0,1,110471 +pos,POS-C022867,Cc1cc(C)cc(NC(=O)CCC(=O)Nc2cc(C)cc(C)c2)c1,train,5,0,1,292510 +pos,POS-C022868,Cc1cc(C)cc(NC(=O)CCn2c(=O)oc3ccccc32)c1,train,5,0,1,210372 +pos,POS-C022869,Cc1cc(C)cc(NC(=O)CN2CCC(C(=O)N3CCc4ccccc43)CC2)c1,train,8,0,1,549533 +pos,POS-C022870,Cc1cc(C)cc(NC(=O)CN2CCC(C(=O)NCCc3c[nH]c4ccccc34)CC2)c1,train,8,0,1,388177 +pos,POS-C022873,Cc1cc(C)cc(NC(=O)CSc2ccc(-c3ccco3)nn2)c1,train,8,0,1,207224 +pos,POS-C022874,Cc1cc(C)cc(NC(=O)CSc2nc3ccccc3o2)c1,train,5,0,1,164674 +pos,POS-C022875,Cc1cc(C)cc(NC(=O)Cc2ccc(OC(C)(C)C(=O)O)cc2)c1,train,13,0,1,291290 +pos,POS-C022876,Cc1cc(C)cc(NC(=O)Cc2nc(-c3ccccn3)n[nH]2)c1,train,8,0,1,523247 +pos,POS-C022878,Cc1cc(C)cc(NC(=O)Cn2c(C)cc(-c3nnc(C)o3)c2C)c1,train,8,0,1,260077 +pos,POS-C022880,Cc1cc(C)cc(NC(=O)N(C)C2CN(c3ccc(C)nn3)C2)c1,train,8,0,1,229081 +pos,POS-C022883,Cc1cc(C)cc(NC(=O)N2CCCC(Oc3ccnc(C)n3)C2)c1,train,8,0,1,265391 +pos,POS-C022884,Cc1cc(C)cc(NC(=O)NC2CCN(c3ccccc3)C2=O)c1,train,8,0,1,256093 +pos,POS-C022885,Cc1cc(C)cc(NC(=O)c2cc(C(C)C)n3nccc3n2)c1,train,5,0,1,218455 +pos,POS-C022886,Cc1cc(C)cc(NC(=O)c2ccc(NC(=O)c3ccco3)cc2)c1,train,8,0,1,277952 +pos,POS-C022888,Cc1cc(C)cc(NC(=O)c2cn(C)nc2S(=O)(=O)N2CCSCC2)c1,train,8,0,1,188778 +pos,POS-C022889,Cc1cc(C)cc(NC(=O)c2cnn3c2NC(C(=O)O)=CC3c2ccc(F)cc2F)c1,train,5,0,1,329067 +pos,POS-C022890,Cc1cc(C)cc(NC(=S)N2CCC(Cc3ccccc3)CC2)c1,train,8,0,1,488322 +pos,POS-C022891,Cc1cc(C)cc(NC(=S)N2CCN(c3ncccn3)CC2)c1,train,5,0,1,469752 +pos,POS-C022893,Cc1cc(C)cc(NS(=O)(=O)c2c[nH]c3ncccc23)c1,train,8,0,1,90543 +pos,POS-C022894,Cc1cc(C)cc(NS(=O)(=O)c2cc(-c3nc(C)cs3)sc2C)c1,train,8,0,1,171461 +pos,POS-C022895,Cc1cc(C)cc(NS(=O)(=O)c2ccc3c(c2)Cc2ccccc2-3)c1,train,5,0,1,486122 +pos,POS-C022896,Cc1cc(C)cc(Nc2c(-c3ccc(N4CCOCC4)cc3)nc3cnccn23)c1,train,6,0,1,366586 +pos,POS-C022897,Cc1cc(C)cc(Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c1,train,6,0,1,269579 +pos,POS-C022898,Cc1cc(C)cc(Nc2nc(NCCO)c3cnn(C)c3n2)c1,train,14,0,1,463306 +pos,POS-C022899,Cc1cc(C)cc(Nc2nc(Nc3ccc(F)c(Cl)c3)nc(N3CCOCC3)n2)c1,train,6,0,1,312236 +pos,POS-C022900,Cc1cc(C)cc(Nc2nc(Nc3cccc(Cl)c3)nc(N3CCOCC3)n2)c1,train,5,0,1,315178 +pos,POS-C022901,Cc1cc(C)cc(Nc2nc3ccncc3n(C(C)C)c2=O)c1,train,8,0,1,218440 +pos,POS-C022902,Cc1cc(C)cc(Nc2nccc(Nc3ccc(C(=O)O)cc3)n2)c1,train,5,0,1,247036 +pos,POS-C022903,Cc1cc(C)cc(OC(C)C(=O)Nc2ccc3c(c2)OCCO3)c1,train,5,0,1,257741 +pos,POS-C022904,Cc1cc(C)cc(OCC(=O)N/N=C/c2cnc3ccccc3n2)c1,train,16,0,2,247023 +pos,POS-C022906,Cc1cc(C)cc(OCC(=O)N2CCCCC2CCN2CCOCC2)c1,train,6,0,1,326641 +pos,POS-C022907,Cc1cc(C)cc(OCC(=O)N2CCN(c3ccnc(C)n3)CC2)c1,train,8,0,1,265194 +pos,POS-C022909,Cc1cc(C)cc(OCC(=O)NN2C(=O)c3ccccc3C2=O)c1,train,7,0,1,204443 +pos,POS-C022911,Cc1cc(C)cc(OCC(=O)Nc2cccc3cccnc23)c1,train,5,0,1,246097 +pos,POS-C022912,Cc1cc(C)cc(OCC(=O)Nc2nonc2NC(=O)COc2cc(C)cc(C)c2)c1,train,5,0,1,338366 +pos,POS-C022913,Cc1cc(C)cc(OCC(=O)Nc2sc3c(c2C(N)=O)CCC3)c1,train,5,0,1,217808 +pos,POS-C022914,Cc1cc(C)cc(OCCC(=O)N2CC(n3cc(C(C)O)nn3)C2)c1,train,5,0,1,231664 +pos,POS-C022915,Cc1cc(C)cc(OCCNC(=O)C(C)Oc2ccccc2F)c1,train,5,0,1,258682 +pos,POS-C022916,Cc1cc(C)cc(OCCNC(=O)Cn2nc(C3CC3)ccc2=O)c1,train,8,0,1,262213 +pos,POS-C022917,Cc1cc(C)cc(OCCNC(=O)NCc2ccc(F)cc2)c1,train,8,0,1,220583 +pos,POS-C022918,Cc1cc(C)cc(OCCNS(=O)(=O)c2ccc(C)c(C)c2)c1,train,5,0,1,229797 +pos,POS-C022919,Cc1cc(C)cc(OCc2nc(-c3cccnc3)no2)c1,train,8,0,1,123940 +pos,POS-C022920,Cc1cc(C)cc(Oc2cc(N3CCC(C(=O)NCCc4ccccc4)CC3)ncn2)c1,train,5,0,1,387236 +pos,POS-C022922,Cc1cc(C)cc(Oc2ccc(NC(=O)C3C4CC5C(OC(=O)C53)C4Br)cc2)c1,train,5,0,1,546930 +pos,POS-C022923,Cc1cc(C)cc(Oc2coc3cc(OCC(O)Cn4nc(C)c(C)c4C)ccc3c2=O)c1,train,6,0,1,386274 +pos,POS-C022924,Cc1cc(C)cc(Oc2nccn3c(=O)n(CC(=O)NC(C)(C)C)nc23)c1,train,5,0,1,263026 +pos,POS-C022925,Cc1cc(C)cc([C@@H]2CCCN2Cc2ccc(Oc3ccc(C(N)=O)cc3F)cc2)c1,train,8,0,1,385737 +pos,POS-C022926,Cc1cc(C)n(-c2cc(N3CC(C(=O)N4CCN(c5ccc(O)cc5)CC4)C3)ncn2)n1,train,8,0,1,547692 +pos,POS-C022927,Cc1cc(C)n(-c2cc(N3CC(C(=O)N4CCOCC4)C3)ncn2)n1,train,7,0,1,189126 +pos,POS-C022928,Cc1cc(C)n(-c2cc(N3CC(C(=O)NCCc4ccc(F)cc4)C3)ncn2)n1,train,8,0,1,315393 +pos,POS-C022930,Cc1cc(C)n(-c2cc(N3CCN(C(C)c4ccccc4)CC3)ncn2)n1,train,8,0,1,322230 +pos,POS-C022932,Cc1cc(C)n(-c2cc(N3CCN(Cc4cn5ccccc5n4)CC3)ncn2)n1,train,8,0,1,318945 +pos,POS-C022933,Cc1cc(C)n(-c2cc(N3CCN(c4cc(C#N)c5ccccc5n4)CC3)nc(C)n2)n1,train,5,0,1,548877 +pos,POS-C022934,Cc1cc(C)n(-c2cc(N3CCN(c4ncnc(C)c4C)CC3)ncn2)n1,train,8,0,1,266106 +pos,POS-C022935,Cc1cc(C)n(-c2cc(NC(=O)COc3ccccc3C)ncn2)n1,train,5,0,1,215090 +pos,POS-C022936,Cc1cc(C)n(-c2cc(NCCNC(=O)c3ccco3)nc(C)n2)n1,train,8,0,1,181697 +pos,POS-C022937,Cc1cc(C)n(-c2cc(NCCNC(=O)c3sc(-c4ccccc4)nc3C)ncn2)n1,train,8,0,1,336840 +pos,POS-C022939,Cc1cc(C)n(-c2cc(OCC3CCN(C(=O)c4cncn4C)CC3)ncn2)n1,train,8,0,1,295784 +pos,POS-C022940,Cc1cc(C)n(-c2cc(OCC3CCN(S(=O)(=O)N4CCCC4)CC3)ncn2)n1,train,5,0,1,271547 +pos,POS-C022941,Cc1cc(C)n(-c2cc(OCC3CCN(c4ncnc5cnccc45)CC3)ncn2)n1,train,8,0,1,338591 +pos,POS-C022942,Cc1cc(C)n(-c2cc(SCC(=O)NC3CCCCC3)ncn2)n1,train,5,0,1,470657 +pos,POS-C022943,Cc1cc(C)n(-c2ccc(-c3noc(C4CC45CCNC5)n3)cn2)n1,train,8,0,1,474402 +pos,POS-C022944,Cc1cc(C)n(-c2ccc(=O)n(C3CCN(S(=O)(=O)CCc4ccccc4)CC3)n2)n1,train,8,0,1,342474 +pos,POS-C022946,Cc1cc(C)n(-c2ccc(=O)n(CCNC(=O)CCn3cnc4ccccc4c3=O)n2)n1,train,8,0,1,336808 +pos,POS-C022947,Cc1cc(C)n(-c2ccc(=O)n(CCNC(=O)c3cccc(C(F)(F)F)c3)n2)n1,train,8,0,1,245326 +pos,POS-C022948,Cc1cc(C)n(-c2ccc(=O)n(CCNC(=O)c3cccs3)n2)n1,train,8,0,1,517533 +pos,POS-C022951,Cc1cc(C)n(-c2ccc(C(=O)NCc3cc(F)cc(F)c3)cn2)n1,train,5,0,1,203502 +pos,POS-C022953,Cc1cc(C)n(-c2ccc(C(=O)NCc3cccs3)nn2)n1,train,8,0,1,513170 +pos,POS-C022954,Cc1cc(C)n(-c2ccc(C(=O)Nc3ccc(O)cc3)cn2)n1,train,5,0,1,467059 +pos,POS-C022955,Cc1cc(C)n(-c2ccc(C(=O)Nc3cn4cccnc4n3)cc2)n1,train,8,0,1,205006 +pos,POS-C022956,Cc1cc(C)n(-c2ccc(C(=O)O)cc2)n1,train,8,0,1,24123 +pos,POS-C022958,Cc1cc(C)n(-c2ccc(C(=O)O)cn2)n1,train,7,0,1,11700 +pos,POS-C022959,Cc1cc(C)n(-c2ccc(CC(=O)N3CC(CN)CC3C)cc2)n1,train,5,0,1,268814 +pos,POS-C022960,Cc1cc(C)n(-c2ccc(CC(=O)O)cc2)n1,train,8,0,1,42077 +pos,POS-C022961,Cc1cc(C)n(-c2ccc(CNC3CCCC34CCOCC4)cn2)n1,train,8,0,1,299124 +pos,POS-C022962,Cc1cc(C)n(-c2ccc(Cl)c(C(=O)NC3CCN(C)C(=O)C3)n2)n1,train,5,0,1,178741 +pos,POS-C022963,Cc1cc(C)n(-c2ccc(Cl)c(C(=O)O)n2)n1,train,8,0,1,447682 +pos,POS-C022964,Cc1cc(C)n(-c2ccc(N3CCCC(C(=O)O)C3)nn2)n1,train,5,0,1,103890 +pos,POS-C022965,Cc1cc(C)n(-c2ccc(N3CCN(c4ncc(Br)cn4)CC3)nn2)n1,train,5,0,1,173797 +pos,POS-C022969,Cc1cc(C)n(-c2ccc(NC(=O)c3[nH]nc4ncccc34)cc2)n1,train,8,0,1,205014 +pos,POS-C022970,Cc1cc(C)n(-c2ccc(NC(=O)c3cn(C)cn3)cn2)n1,train,8,0,1,94453 +pos,POS-C022971,Cc1cc(C)n(-c2ccc(NC(=O)c3cnn(C(C)(C)C)c3C(F)(F)F)cn2)n1,train,8,0,1,534366 +pos,POS-C022972,Cc1cc(C)n(-c2ccc(NC3CCN(C4CC4)CC3)nn2)n1,train,8,0,1,526505 +pos,POS-C022974,Cc1cc(C)n(-c2cccc(NC(=O)c3cnn4cccnc34)c2)n1,train,8,0,1,204998 +pos,POS-C022976,Cc1cc(C)n(-c2ccccc2NC(=O)CCC2CCNC2)n1,train,8,0,1,476096 +pos,POS-C022978,Cc1cc(C)n(-c2ccnc(N3CCC(C(=O)N4CCN(c5ccccn5)CC4)CC3)n2)n1,train,5,0,1,549667 +pos,POS-C022979,Cc1cc(C)n(-c2ccnc(N3CCC(C(=O)N4CCc5ccccc5C4)CC3)n2)n1,train,8,0,1,549379 +pos,POS-C022980,Cc1cc(C)n(-c2ccnc(NC3CCN(S(C)(=O)=O)CC3C)n2)n1,train,8,0,1,464813 +pos,POS-C022982,Cc1cc(C)n(-c2ccnc(NCc3ccc(F)cc3F)n2)n1,train,8,0,1,122981 +pos,POS-C022984,Cc1cc(C)n(-c2nc(-c3ccccc3)cc(-c3ccccc3O)n2)n1,train,4,0,1,305651 +pos,POS-C022986,Cc1cc(C)n(-c2nc(-c3ccccc3)cc(=O)n2CC(=O)NCC2CCCO2)n1,train,8,0,1,340024 +pos,POS-C022990,Cc1cc(C)n(-c2nc(C)c(C)c(=O)n2CC(=O)NCc2ccccc2Cl)n1,train,5,0,1,286174 +pos,POS-C022992,Cc1cc(C)n(-c2nc(Nc3ccc(Cl)cc3)c3ncn(C)c3n2)n1,train,8,0,1,163594 +pos,POS-C022993,Cc1cc(C)n(-c2nc3c(N)ncnc3n2Cc2ccccc2)n1,train,8,0,1,523414 +pos,POS-C022998,Cc1cc(C)n(-c2nccnc2SCc2ccc(Cl)cc2)n1,train,5,0,1,122875 +pos,POS-C022999,Cc1cc(C)n(-c2nccnc2Sc2ccccc2F)n1,train,8,0,1,85961 +pos,POS-C023000,Cc1cc(C)n(-c2ncnc3sc(-c4ccccc4)cc23)n1,train,5,0,1,465995 +pos,POS-C023003,Cc1cc(C)n(-c2nnc(C)n2/N=C/c2ccc(Br)cc2)n1,train,5,0,1,456744 +pos,POS-C023004,Cc1cc(C)n(/N=C/c2c(Cl)cccc2Cl)c(=O)c1C#N,train,5,0,1,82080 +pos,POS-C023005,Cc1cc(C)n(/N=C/c2ccc(Br)s2)c(=O)c1C#N,train,8,0,1,35702 +pos,POS-C023006,Cc1cc(C)n(C(=O)c2cnn(-c3ccccc3)c2-c2ccccc2)n1,train,5,0,1,305614 +pos,POS-C023007,Cc1cc(C)n(C(C(=O)O)C(C)C)n1,train,8,0,1,503178 +pos,POS-C023008,Cc1cc(C)n(C(C)C(C)C(=O)O)n1,train,8,0,1,503232 +pos,POS-C023009,Cc1cc(C)n(C(C)CC(=O)O)n1,train,8,0,1,442389 +pos,POS-C023010,Cc1cc(C)n(C(C)CNS(=O)(=O)c2ccc(C)c(C)c2)n1,train,8,0,1,150581 +pos,POS-C023011,Cc1cc(C)n(C(C)c2nc(-c3ccc(F)c(C)c3)no2)n1,train,8,0,1,517272 +pos,POS-C023012,Cc1cc(C)n(C(CNC(=O)C2(c3ccc(Cl)cc3)CCCC2)c2ccco2)n1,train,8,0,1,355444 +pos,POS-C023013,Cc1cc(C)n(C(CNC(=O)C2CC=CCC2)c2cccs2)n1,train,8,0,1,228852 +pos,POS-C023014,Cc1cc(C)n(C(CNC(=O)CCc2ccccc2Br)c2cccs2)n1,train,8,0,1,286001 +pos,POS-C023016,Cc1cc(C)n(C(CNC(=O)N2CCNC2=O)c2ccco2)n1,train,8,0,1,104047 +pos,POS-C023017,Cc1cc(C)n(C(CNC(=O)Nc2cccs2)c2ccco2)n1,train,8,0,1,135627 +pos,POS-C023018,Cc1cc(C)n(C(CNC(=O)c2cc(C)oc2C)c2cccs2)n1,train,8,0,1,220897 +pos,POS-C023019,Cc1cc(C)n(C(CNC(=O)c2ccc(C(F)(F)F)nc2)c2ccsc2)n1,train,8,0,1,206254 +pos,POS-C023021,Cc1cc(C)n(C(CNC(=O)c2cccs2)c2cccs2)n1,train,8,0,1,131587 +pos,POS-C023023,Cc1cc(C)n(C(CNS(=O)(=O)c2ccc(-c3coc(C)n3)cc2)c2cccs2)n1,train,8,0,1,313909 +pos,POS-C023025,Cc1cc(C)n(C)c(=O)c1C(=O)O,train,8,0,1,440607 +pos,POS-C023027,Cc1cc(C)n(CC(=O)N2N=C(C(F)F)CC2(O)C(F)F)n1,train,8,0,1,26546 +pos,POS-C023028,Cc1cc(C)n(CC(=O)NCC2(N3CCOCC3)CCCCC2)n1,train,8,0,1,237803 +pos,POS-C023031,Cc1cc(C)n(CC(=O)Nc2ccccc2C(F)(F)F)c(=O)c1C#N,train,5,0,1,159250 +pos,POS-C023032,Cc1cc(C)n(CC(=O)O)n1,train,8,0,1,557858 +pos,POS-C023033,Cc1cc(C)n(CC(C)C(=O)Nc2cc(Cl)ccc2C)n1,train,17,0,2,141233 +pos,POS-C023034,Cc1cc(C)n(CC(C)C(=O)O)n1,train,8,0,1,442438 +pos,POS-C023035,Cc1cc(C)n(CC(C)NC(=O)c2ccc3c(c2)OCO3)n1,train,8,0,1,138609 +pos,POS-C023036,Cc1cc(C)n(CC(C)NS(=O)(=O)c2ccc(Cl)cc2)n1,train,8,0,1,70819 +pos,POS-C023037,Cc1cc(C)n(CC2CC2)c(=O)c1C(=O)NCCS(=O)(=O)N(C)C,train,5,0,1,153638 +pos,POS-C023039,Cc1cc(C)n(CCC(=O)N/N=C/c2c[nH]c3ccccc23)n1,train,8,0,1,177001 +pos,POS-C023040,Cc1cc(C)n(CCC(=O)N2CCCC(OCc3nc(C)no3)C2)n1,train,8,0,1,195041 +pos,POS-C023041,Cc1cc(C)n(CCC(=O)N2CCCC(c3n[nH]c(C4CC4)n3)C2)n1,train,8,0,1,531896 +pos,POS-C023042,Cc1cc(C)n(CCC(=O)N2CCc3ccccc32)n1,train,8,0,1,137727 +pos,POS-C023045,Cc1cc(C)n(CCC(=O)O)n1,train,8,0,1,558577 +pos,POS-C023046,Cc1cc(C)n(CCCC(=O)N2CCC3(CCCO3)CC2)n1,train,8,0,1,196387 +pos,POS-C023047,Cc1cc(C)n(CCN2CCC3(CC2)OCCc2cc(F)sc23)n1,train,16,0,2,230466 +pos,POS-C023048,Cc1cc(C)n(CCN2CCCN(C(=O)COc3ccc(Cl)cc3)CC2)n1,train,5,0,1,297556 +pos,POS-C023049,Cc1cc(C)n(CCN2CCCN(C(=O)c3ccccc3C)CC2)n1,train,8,0,1,299156 +pos,POS-C023050,Cc1cc(C)n(CCN2CCN(C(=O)Cc3cccs3)CC2)n1,train,5,0,1,193454 +pos,POS-C023052,Cc1cc(C)n(CCNC(=O)CN2CCN(c3ccccc3)C2=O)n1,train,8,0,1,229382 +pos,POS-C023053,Cc1cc(C)n(CCNC(=O)c2cc(-c3ccccn3)n[nH]2)n1,train,5,0,1,518393 +pos,POS-C023056,Cc1cc(C)n(CCNC(=O)c2ccc(C)c(-n3cnnn3)c2)n1,train,8,0,1,518873 +pos,POS-C023057,Cc1cc(C)n(CCNC(=O)c2ccc(N3CCCC3)nn2)n1,train,8,0,1,520739 +pos,POS-C023060,Cc1cc(C)n(CCNC(=O)c2nc3ccccc3s2)n1,train,8,0,1,457864 +pos,POS-C023061,Cc1cc(C)n(CCNC(=O)c2nnn(-c3ccccc3)n2)n1,train,8,0,1,513765 +pos,POS-C023062,Cc1cc(C)n(CCNS(=O)(=O)Cc2cccc(F)c2)n1,train,8,0,1,71235 +pos,POS-C023063,Cc1cc(C)n(Cc2ccc(C(=O)N3CCC(CO)C3)cc2)n1,train,8,0,1,227343 +pos,POS-C023064,Cc1cc(C)n(Cc2ccc(C(=O)Nc3cccc(Br)c3)o2)n1,train,5,0,1,163169 +pos,POS-C023065,Cc1cc(C)n(Cc2ccc(C(=O)O)cc2)n1,train,9,0,1,42068 +pos,POS-C023067,Cc1cc(C)n(Cc2ccc(C(=O)O)s2)n1,train,8,0,1,13142 +pos,POS-C023068,Cc1cc(C)n(Cc2cccc(C(=O)N/N=C/c3cccnc3)c2)n1,train,8,0,1,250127 +pos,POS-C023069,Cc1cc(C)n(Cc2cccc(C(=O)N3C[C@@H](N)[C@H](c4ccccc4)C3)c2)n1,train,8,0,1,355969 +pos,POS-C023070,Cc1cc(C)n(Cc2cccc(C(=O)Nc3c(C)n[nH]c3C)c2)n1,train,8,0,1,221947 +pos,POS-C023071,Cc1cc(C)n(Cc2cccc(C(=O)Nc3cn4cccnc4n3)c2)n1,train,8,0,1,247453 +pos,POS-C023073,Cc1cc(C)n(Cc2csc(C(=O)O)c2)n1,train,16,0,1,13126 +pos,POS-C023074,Cc1cc(C)n(Cc2nnc(N3CCC(C(C)(C)C)C3)n2CC2CCCO2)n1,train,7,0,1,327197 +pos,POS-C023075,Cc1cc(C)n(Cc2nnc(N3CCC(N4CCCCC4=O)CC3)n2C)n1,train,8,0,1,272145 +pos,POS-C023076,Cc1cc(C)n(Cc2nnc3sc(-c4ccncc4)nn23)n1,train,8,0,1,59846 +pos,POS-C023078,Cc1cc(C)n(NC(=S)NC(=O)CC(C)C)c(=O)c1C#N,train,5,0,1,72234 +pos,POS-C023080,Cc1cc(C)n2c(Nc3ccccc3)c(-c3ccccc3)nc2n1,train,8,0,1,278134 +pos,POS-C023081,Cc1cc(C)n2c(SCc3ccccc3Cl)nnc2n1,train,13,0,2,59118 +pos,POS-C023082,Cc1cc(C)n2c1C=C1C=CC(CCC(=O)NCCN3CCN(C/C=C/C(=O)N4CCCC(n5nc(-c6ccc(Oc7ccccc7)cc6)c6c(N)ncnc65)C4)CC3)=[N+]1[B-]2(F)F,train,4,0,1,422848 +pos,POS-C023084,Cc1cc(C)n2nc(-c3ccc(I)cc3)cc2n1,train,6,0,1,57995 +pos,POS-C023085,Cc1cc(C)n2nc(C(=O)N(C)CC(=O)O)nc2n1,train,5,0,1,14548 +pos,POS-C023086,Cc1cc(C)n2nc(C(=O)N3CCC(Oc4ncccn4)C3)nc2n1,train,8,0,1,132323 +pos,POS-C023088,Cc1cc(C)n2nc(C(=O)NCc3cccnc3-c3ccco3)nc2n1,train,16,0,2,205048 +pos,POS-C023089,Cc1cc(C)n2nc(C(=O)Nc3cccc(Cl)c3C)cc2n1,train,12,0,2,122664 +pos,POS-C023090,Cc1cc(C)n2nc(C(=O)Nc3ccccc3C(F)(F)F)cc2n1,train,8,0,1,119043 +pos,POS-C023091,Cc1cc(C)n2nc(C(=O)O)cc2n1,train,8,0,1,446269 +pos,POS-C023092,Cc1cc(C)n2nc(C)c(C(=O)NC3CCN(c4nccs4)CC3)c2n1,train,5,0,1,226481 +pos,POS-C023093,Cc1cc(C)n2nc(C)c(C(=O)O)c2n1,train,7,0,1,1471 +pos,POS-C023095,Cc1cc(C)n2nc(S(=O)(=O)Cc3ccc(Cl)cc3)nc2n1,train,5,0,1,59050 +pos,POS-C023096,Cc1cc(C)n2nc(SCC#N)nc2n1,train,8,0,1,446448 +pos,POS-C023097,Cc1cc(C)n2nc(SCC(=O)N/N=C/c3cccnc3)nc2n1,train,8,0,1,91454 +pos,POS-C023098,Cc1cc(C)n2nc(SCC(=O)Nc3ccc(Cl)cc3)nc2n1,train,5,0,1,87188 +pos,POS-C023099,Cc1cc(C)n2nc(SCc3ccccc3C(=O)O)nc2n1,train,8,0,1,88343 +pos,POS-C023101,Cc1cc(C)n2ncc(-c3noc(CCC4CCNC4)n3)c2n1,train,5,0,1,463214 +pos,POS-C023102,Cc1cc(C)n2ncc(C(=O)N3CCOCC34CC4)c2n1,train,8,0,1,100232 +pos,POS-C023104,Cc1cc(C)n2ncc(C(=O)NCc3ccc(Cl)cc3)c2n1,train,8,0,1,122756 +pos,POS-C023105,Cc1cc(C)n2ncc(C(=O)Nc3ccccc3)c2n1,train,8,0,1,88189 +pos,POS-C023106,Cc1cc(C)n2ncc(C(=O)O)c2n1,train,6,0,1,446354 +pos,POS-C023109,Cc1cc(C)nc(-n2nc(C)c(CC(=O)N3CCN(CC=Cc4ccccc4)CC3)c2C)n1,train,5,0,1,388287 +pos,POS-C023110,Cc1cc(C)nc(-n2nc(C)c(CC(=O)NC3(c4ccc(F)cc4)CCOCC3)c2C)n1,train,6,0,1,368598 +pos,POS-C023111,Cc1cc(C)nc(-n2nc(C)cc2NC(=O)CN2CCCC3(CCN(C)CC3)C2)n1,train,8,0,1,346541 +pos,POS-C023113,Cc1cc(C)nc(C(=O)NC2CC(CC(=O)O)C2)c1,train,5,0,1,71572 +pos,POS-C023116,Cc1cc(C)nc(C(=O)Nc2ccc(S(C)(=O)=O)cc2)n1,train,5,0,1,64155 +pos,POS-C023117,Cc1cc(C)nc(C(=O)Nc2nc(-c3ccccn3)cs2)n1,train,8,0,1,86305 +pos,POS-C023118,Cc1cc(C)nc(C2CN(c3nc(C)nc(C)c3F)C2)n1,train,8,0,1,98909 +pos,POS-C023119,Cc1cc(C)nc(N(C)NC(=S)NC(=O)c2ccccc2)n1,train,16,0,1,97541 +pos,POS-C023120,Cc1cc(C)nc(N2C3CCC2CC(n2cc(C(C)(C)C)nn2)C3)n1,train,8,0,1,536783 +pos,POS-C023121,Cc1cc(C)nc(N2CC(CN(C)S(=O)(=O)C3CC3)C2)n1,train,8,0,1,78179 +pos,POS-C023123,Cc1cc(C)nc(N2CC3CN(C(=O)c4c(F)cccc4-n4nccn4)CC3C2)n1,train,14,0,1,542113 +pos,POS-C023124,Cc1cc(C)nc(N2CC3CN(Cc4ccccc4)CC3C2)n1,train,8,0,1,535690 +pos,POS-C023125,Cc1cc(C)nc(N2CC3CN(c4ccc5nncn5n4)CC3C2)n1,train,6,0,1,181790 +pos,POS-C023127,Cc1cc(C)nc(N2CCC(C(=O)O)CC2)n1,train,5,0,1,450561 +pos,POS-C023128,Cc1cc(C)nc(N2CCC(COc3ccc(F)cn3)C2)n1,train,8,0,1,137501 +pos,POS-C023129,Cc1cc(C)nc(N2CCC(COc3ncccc3C)CC2)n1,train,9,0,1,476212 +pos,POS-C023130,Cc1cc(C)nc(N2CCC(N(C)S(=O)(=O)C3CC3)C2)n1,train,8,0,1,78142 +pos,POS-C023131,Cc1cc(C)nc(N2CCC(N3CCc4sccc4C3)CC2)n1,train,8,0,1,232142 +pos,POS-C023132,Cc1cc(C)nc(N2CCCC(C(=O)Nc3ccccc3OCCN3CCOCC3)C2)n1,train,8,0,1,371881 +pos,POS-C023133,Cc1cc(C)nc(N2CCCC(C(=O)Nc3n[nH]c(CCc4ccccc4)n3)C2)n1,train,5,0,1,342593 +pos,POS-C023134,Cc1cc(C)nc(N2CCN(C(=O)C3C(C)(C)C3(C)C)CC2)n1,train,8,0,1,236914 +pos,POS-C023135,Cc1cc(C)nc(N2CCN(c3ccc(-n4cccn4)nn3)CC2)n1,train,5,0,1,181804 +pos,POS-C023136,Cc1cc(C)nc(N2CCN(c3nc(C(F)F)cc(=O)[nH]3)CC2)n1,train,5,0,1,458658 +pos,POS-C023137,Cc1cc(C)nc(N2CCN(c3nc(C4CC4)nc(C)c3C)CC2)n1,train,5,0,1,536226 +pos,POS-C023138,Cc1cc(C)nc(N2CCN(c3ncnc4ncn(C)c34)CC2)n1,train,5,0,1,144484 +pos,POS-C023141,Cc1cc(C)nc(NC(=O)C2c3ccccc3Oc3ccccc32)c1,train,8,0,1,305373 +pos,POS-C023142,Cc1cc(C)nc(NC(=O)CC(c2ccccc2)c2ccccc2)n1,train,9,0,1,310928 +pos,POS-C023143,Cc1cc(C)nc(NC(=O)COc2ccc(Br)cc2)n1,train,5,0,1,60071 +pos,POS-C023144,Cc1cc(C)nc(NC(=O)COc2ccc(Cl)cc2Cl)n1,train,5,0,1,453613 +pos,POS-C023145,Cc1cc(C)nc(NC(=O)COc2ccc3ccccc3c2)n1,train,8,0,1,206950 +pos,POS-C023147,Cc1cc(C)nc(NC(=O)c2ccc(-c3ccccc3)cc2)n1,train,8,0,1,243657 +pos,POS-C023148,Cc1cc(C)nc(NC(=O)c2ccc(C(=O)NC(C)C)cc2)c1,train,8,0,1,530436 +pos,POS-C023150,Cc1cc(C)nc(NC(=O)c2ccccc2Br)n1,train,8,0,1,37602 +pos,POS-C023151,Cc1cc(C)nc(NC(=O)c2cncc(Br)c2)n1,train,5,0,1,22164 +pos,POS-C023152,Cc1cc(C)nc(NC(=O)c2nn(C)cc2Br)n1,train,5,0,1,12390 +pos,POS-C023153,Cc1cc(C)nc(NC(=S)N2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)c1,train,8,0,1,288943 +pos,POS-C023154,Cc1cc(C)nc(NC(=S)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)c1,train,5,0,1,216627 +pos,POS-C023155,Cc1cc(C)nc(NC(=S)NC(=O)c2ccc(C(C)C)cc2)n1,train,8,0,1,181444 +pos,POS-C023156,Cc1cc(C)nc(NC(Cc2ccccc2)C(=O)NCCc2ccncc2)n1,train,8,0,1,339955 +pos,POS-C023157,Cc1cc(C)nc(NC(Cc2ccccc2)C(=O)NCCc2nc3ccccc3n2C)n1,train,8,0,1,379126 +pos,POS-C023158,Cc1cc(C)nc(NC(Cc2ccccc2)C(=O)NCc2nc3ccccc3[nH]2)n1,train,5,0,1,354026 +pos,POS-C023159,Cc1cc(C)nc(NC(Cc2ccccc2)C(=O)Nc2cccc3[nH]ccc23)n1,train,8,0,1,492087 +pos,POS-C023160,Cc1cc(C)nc(NC2=NCCN2C(=O)Nc2ccc(Cl)c(Cl)c2)n1,train,5,0,1,516582 +pos,POS-C023161,Cc1cc(C)nc(NCC(=O)O)n1,train,8,0,1,435320 +pos,POS-C023163,Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1,train,16,0,1,26935 +pos,POS-C023164,Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)COc3ccc(Br)cc3Cl)cc2)n1,train,5,0,1,485911 +pos,POS-C023166,Cc1cc(C)nc(NS(=O)(=O)c2ccc(Nc3nc(-c4sc(N)nc4C)cs3)cc2)n1,train,8,0,1,250516 +pos,POS-C023168,Cc1cc(C)nc(Nc2ccc(Cl)c(C(=O)N(C)C3CCN(C)C3=O)c2)n1,train,5,0,1,258139 +pos,POS-C023170,Cc1cc(C)nc(Nc2ccccc2)n1,train,6,0,1,505549 +pos,POS-C023171,Cc1cc(C)nc(Nc2nc(-c3ccccc3)c3ccccc3n2)n1,train,8,0,1,481623 +pos,POS-C023174,Cc1cc(C)nc(OC2CCC(NC(=O)c3cccnc3)CC2)n1,train,5,0,1,225557 +pos,POS-C023175,Cc1cc(C)nc(OC2CCCN(C(=O)CCc3ccccc3)C2)n1,train,8,0,1,294979 +pos,POS-C023176,Cc1cc(C)nc(OC2CCCN(C(=O)Cc3ccsc3)C2)n1,train,8,0,1,525512 +pos,POS-C023177,Cc1cc(C)nc(OC2CCCN(C(=O)c3cc(C4CC4)on3)C2)n1,train,8,0,1,225886 +pos,POS-C023179,Cc1cc(C)nc(OC2CCCN(C(=O)c3scnc3C)C2)n1,train,8,0,1,143515 +pos,POS-C023180,Cc1cc(C)nc(OC2CCN(C(=O)N3CCNC3=O)C2)n1,train,13,0,1,74204 +pos,POS-C023182,Cc1cc(C)nc(OC2CCN(S(=O)(=O)c3cccs3)C2)n1,train,8,0,1,510277 +pos,POS-C023184,Cc1cc(C)nc(SCC(=O)NN=C2CCCCCC2)n1,train,8,0,1,514873 +pos,POS-C023185,Cc1cc(C)nc(SCC(=O)Nc2nc(C(C)(C)C)cs2)n1,train,8,0,1,107136 +pos,POS-C023186,Cc1cc(C)nc(SCC(=O)Nc2nc3c(s2)CC(C)CC3)n1,train,5,0,1,144193 +pos,POS-C023187,Cc1cc(C)nc(SCC(=O)Nc2ncc(Cc3cccc(OCc4cn(Cc5ccccc5)nn4)c3)s2)n1,train,8,0,1,398299 +pos,POS-C023188,Cc1cc(C)nc(SCC(=O)Nc2oc(C)c(C)c2C#N)n1,train,13,0,2,94092 +pos,POS-C023189,Cc1cc(C)nc(SCC(=O)c2ccc(Br)cc2)n1,train,8,0,1,453582 +pos,POS-C023190,Cc1cc(C)nc(SCC(=O)c2ccc3c(c2)OCCO3)n1,train,8,0,1,127388 +pos,POS-C023191,Cc1cc(C)nc(SCCS(=O)(=O)c2nc3ccccc3s2)n1,train,8,0,1,90677 +pos,POS-C023192,Cc1cc(C)nc(SCC[S+]([O-])c2ccc(C(C)(C)C)cc2)n1,train,8,0,1,531468 +pos,POS-C023194,Cc1cc(C)nc(SCc2c(C(=O)NC3CCCC3)nnn2-c2ccccc2)n1,train,8,0,1,542675 +pos,POS-C023195,Cc1cc(C)nc(SCc2ccc(C(=O)NCCc3c[nH]c4ccccc34)o2)n1,train,8,0,1,334491 +pos,POS-C023197,Cc1cc(C)nc(Sc2ncnc3sc4c(c23)CCC4)n1,train,6,0,1,88642 +pos,POS-C023199,Cc1cc(C2(NC(=O)c3cccc(C(=O)O)c3)CCOCC2)on1,train,5,0,1,468137 +pos,POS-C023200,Cc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)NCC(=O)NCC(F)(F)F,train,2,0,1,544381 +pos,POS-C023201,Cc1cc(C2CC2)nc(Nc2ccccc2)n1,train,6,0,1,63874 +pos,POS-C023202,Cc1cc(C2CCCCC2)n(O)c(=O)c1,train,29,0,1,30752 +pos,POS-C023203,Cc1cc(C2CCCN(C(=O)C3CCC(=O)N3C)C2)n[nH]1,train,8,0,1,111023 +pos,POS-C023204,Cc1cc(C2CCCN(C(=O)CCn3cnc4sc(C)c(C)c4c3=O)C2)n[nH]1,train,8,0,1,295490 +pos,POS-C023206,Cc1cc(C2CCCN(C(=O)NCCc3ccco3)C2)n[nH]1,train,8,0,1,148965 +pos,POS-C023208,Cc1cc(C2CCCN2C(=O)CCn2cnc3ccccc3c2=O)no1,train,8,0,1,254125 +pos,POS-C023209,Cc1cc(C2CCCN2C(=O)CNC(=O)NCc2ccc(Cl)cc2)no1,train,5,0,1,474572 +pos,POS-C023211,Cc1cc(C2CCCN2C(=O)c2c(Br)cnn2C)on1,train,5,0,1,42831 +pos,POS-C023212,Cc1cc(C2CCCN2C(=O)c2cc(C(F)(F)F)nn2C)no1,train,5,0,1,63580 +pos,POS-C023216,Cc1cc(C2CCCN2CC(=O)N2CCCC3CCCCC32)no1,train,8,0,1,271829 +pos,POS-C023217,Cc1cc(C2CCCN2S(=O)(=O)c2ccccc2C(=O)O)on1,train,5,0,1,93873 +pos,POS-C023218,Cc1cc(C2CCCN2c2cnc3cc(F)c(F)cc3n2)no1,train,8,0,1,461461 +pos,POS-C023219,Cc1cc(C2CCN(C(=O)CCc3ccn(C)n3)CC2)n[nH]1,train,5,0,1,151283 +pos,POS-C023220,Cc1cc(C2CCN(C(=O)CCc3cncs3)CC2)n[nH]1,train,5,0,1,106941 +pos,POS-C023222,Cc1cc(CC(=O)N2CCC(OCCN3CCCC3)CC2)on1,train,8,0,1,196495 +pos,POS-C023227,Cc1cc(CC(=O)O)n(C)c1C(=O)c1ccc(Cl)cc1,train,13,0,1,456452 +pos,POS-C023229,Cc1cc(CC(=O)O)n[nH]1,train,8,0,1,430482 +pos,POS-C023231,Cc1cc(CC(C)NC(=O)N2CCC(O)(C(F)(F)F)CC2)n[nH]1,train,8,0,1,76577 +pos,POS-C023232,Cc1cc(CCC(=O)N2CC(Cn3ccnn3)C2)ccc1F,train,8,0,1,137509 +pos,POS-C023233,Cc1cc(CCC(=O)N2CCC(S(=O)(=O)c3nccn3C)CC2)ccc1F,train,8,0,1,263829 +pos,POS-C023234,Cc1cc(CCC(=O)NCc2nccnc2-c2ccoc2)ccc1F,train,8,0,1,245702 +pos,POS-C023236,Cc1cc(CCC[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)N[C@H](C)c2ccccc2)C(C)(C)C)ccc1-c1ccccc1,train,8,0,1,414145 +pos,POS-C023237,Cc1cc(CCNC(=O)N2CCC3(CCOC3)C2)cc(C)c1O,train,8,0,1,477098 +pos,POS-C023239,Cc1cc(CN(C)C(C(=O)O)c2ccccc2F)no1,train,8,0,1,63773 +pos,POS-C023240,Cc1cc(CN(C)c2c(C)c(C)nc3ncnn23)no1,train,8,0,1,451969 +pos,POS-C023241,Cc1cc(CN(CC(C)C)C(=O)C2CCN(C)C(=O)C2)nc(N2CCCCC2)n1,train,8,0,1,347054 +pos,POS-C023242,Cc1cc(CN)cc(C)c1-c1ncn(C)c1-c1ccnc2cc(F)ccc12,train,5,0,1,332657 +pos,POS-C023243,Cc1cc(CN2CC(Cn3cc(Br)cn3)C2)on1,train,5,0,1,27292 +pos,POS-C023244,Cc1cc(CN2CC3CN(c4ccc5nnc(C)n5n4)CC3C2)on1,train,8,0,1,185118 +pos,POS-C023245,Cc1cc(CN2CC3CN(c4nc5ccccc5n4C)CC3C2)no1,train,8,0,1,262910 +pos,POS-C023246,Cc1cc(CN2CC3CN(c4ncnc5c4ncn5C)CC3C2)on1,train,8,0,1,185102 +pos,POS-C023247,Cc1cc(CN2CCC(CCC(=O)O)C2)n(C)n1,train,8,0,1,51872 +pos,POS-C023248,Cc1cc(CN2CCC(COc3ccc(-c4cccc(F)c4)nn3)C2)no1,train,8,0,1,284601 +pos,POS-C023250,Cc1cc(CN2CCC(S(=O)(=O)c3nccn3C)CC2)on1,train,8,0,1,75945 +pos,POS-C023252,Cc1cc(CN2CCCC(COc3ncccc3C(F)(F)F)C2)on1,train,8,0,1,524373 +pos,POS-C023253,Cc1cc(CN2CCN(C(=O)[C@@H](N)C(C)C)CC2)on1,train,5,0,1,79280 +pos,POS-C023254,Cc1cc(CN2CCN(C(=O)c3cn[nH]c3)CC2)no1,train,5,0,1,47430 +pos,POS-C023255,Cc1cc(CN2CCN(c3cc(C(F)(F)F)nc(C)n3)CC2)on1,train,8,0,1,458679 +pos,POS-C023256,Cc1cc(CN2CCN(c3cccc(F)c3F)CC2)n[nH]1,train,8,0,1,98605 +pos,POS-C023258,Cc1cc(CNC(=O)C(C)Oc2cccc(Cl)c2)ncn1,train,8,0,1,92114 +pos,POS-C023259,Cc1cc(CNC(=O)C2CC2)cc(N2CCCC2)n1,train,7,0,1,108156 +pos,POS-C023260,Cc1cc(CNC(=O)COc2ccc(Cl)cc2)nc(N(C)C)n1,train,8,0,1,137057 +pos,POS-C023261,Cc1cc(CNC(=O)COc2ccccc2)nc(N2CCCCC2)n1,train,5,0,1,265399 +pos,POS-C023263,Cc1cc(CNC(=O)N2CCCC2c2ccccc2)no1,train,8,0,1,137856 +pos,POS-C023265,Cc1cc(CNC(=O)N2CCOC(c3ccccc3Br)C2)on1,train,5,0,1,133112 +pos,POS-C023266,Cc1cc(CNC(=O)N[C@@H]2C[C@H]2c2ccc(Cl)c(F)c2)no1,train,5,0,1,89186 +pos,POS-C023267,Cc1cc(CNC(=O)Nc2ccc(C(N)=O)cc2)n(C)n1,train,8,0,1,69761 +pos,POS-C023270,Cc1cc(CNC(=O)c2cc(-c3cccs3)nn2C)ncn1,train,8,0,1,513178 +pos,POS-C023271,Cc1cc(CNC(=O)c2cc(C(=O)NCc3ccc(F)c(C)c3)ncn2)ccc1F,train,3,0,1,544810 +pos,POS-C023273,Cc1cc(CNC(=O)c2ccc(F)cc2Cl)nc(N2CCCC2)n1,train,8,0,1,170099 +pos,POS-C023275,Cc1cc(CNC(=O)c2sc(C)nc2C)nc(N2CCOCC2)n1,train,7,0,1,520290 +pos,POS-C023277,Cc1cc(CN[C@@H]2CC(Cn3ccnc3-c3ccccc3)C[C@H]2O)no1,train,8,0,1,293142 +pos,POS-C023278,Cc1cc(CNc2ccc(C)c(C#N)n2)cc(N2CCCC2)n1,train,8,0,1,474750 +pos,POS-C023280,Cc1cc(CNc2nccc(C(F)(F)F)n2)cc(N2CCCC2)n1,train,6,0,1,462493 +pos,POS-C023281,Cc1cc(CNc2nnc(C(F)F)o2)cc(N2CCCC2)n1,train,7,0,1,68169 +pos,POS-C023282,Cc1cc(COCC(=O)N(C)c2ccc(Br)cn2)no1,train,8,0,1,41006 +pos,POS-C023284,Cc1cc(COCC(=O)N2CC(C)(C)O[C@@]3(C[C@@H]4CC[C@H]3C4)C2)no1,train,8,0,1,536580 +pos,POS-C023285,Cc1cc(COCC(=O)N2CC(C)Oc3ccc(Cl)cc32)no1,train,8,0,1,129578 +pos,POS-C023286,Cc1cc(COCC(=O)N2c3ccccc3N(C)CCC2C)no1,train,8,0,1,228099 +pos,POS-C023287,Cc1cc(CS(=O)(=O)N2CCN(S(C)(=O)=O)[C@@H](C)C2)on1,train,5,0,1,448515 +pos,POS-C023288,Cc1cc(CS(=O)(=O)c2ccccc2)cc(OCc2ccc(CN3CCC[C@@H]3CO)cc2)c1,train,8,0,1,394387 +pos,POS-C023289,Cc1cc(CSc2ccccc2C(=O)NCCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])on1,train,8,0,1,306694 +pos,POS-C023290,Cc1cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)ccn1,train,8,0,1,455246 +pos,POS-C023291,Cc1cc(Cl)c(C(=O)NC2CCN(C3CCN(C)C3=O)CC2)cc1C,train,8,0,1,268105 +pos,POS-C023292,Cc1cc(Cl)c(Sc2ccncc2S(N)(=O)=O)c(Cl)c1,train,5,0,1,448936 +pos,POS-C023293,Cc1cc(Cl)cc2cc(C(=O)N3Cc4cnn(C)c4C3)[nH]c12,train,5,0,1,122654 +pos,POS-C023295,Cc1cc(Cl)cc2sc(N3CCC(C(N)=O)CC3)nc12,train,8,0,1,65373 +pos,POS-C023296,Cc1cc(Cl)cc2sc(NC(=O)c3cccs3)nc12,train,8,0,1,54761 +pos,POS-C023300,Cc1cc(Cl)ccc1C(=O)NC(C)CC(=O)O,train,5,0,1,26344 +pos,POS-C023302,Cc1cc(Cl)ccc1CN(Cc1ccc(Cl)cc1)Cc1ccc([N+](=O)[O-])s1,train,5,0,1,277097 +pos,POS-C023303,Cc1cc(Cl)ccc1CN[C@@H]1CCC(=O)N[C@H]1c1ccnn1C,train,5,0,1,182212 +pos,POS-C023304,Cc1cc(Cl)ccc1N(CC(=O)NN=C1CCCCCC1)S(=O)(=O)c1ccccc1,train,5,0,1,490611 +pos,POS-C023307,Cc1cc(Cl)ccc1NC(=S)N1CCN(c2ncccn2)CC1,train,5,0,1,133600 +pos,POS-C023309,Cc1cc(Cl)ccc1OC(C)C(=O)N1CCCN(C(N)=O)CC1,train,5,0,1,147745 +pos,POS-C023310,Cc1cc(Cl)ccc1OC(C)C(=O)NCc1ccccn1,train,5,0,1,129516 +pos,POS-C023311,Cc1cc(Cl)ccc1OC(C)C(=O)Nc1nc(C)c(C)s1,train,8,0,1,95112 +pos,POS-C023312,Cc1cc(Cl)ccc1OC(C)C(=O)Nc1nnc(-c2cccs2)s1,train,8,0,1,120035 +pos,POS-C023314,Cc1cc(Cl)ccc1OCC(=O)Nc1cn[nH]c1C1CCNC1,train,5,0,1,137008 +pos,POS-C023317,Cc1cc(Cl)ccc1OCCCC(=O)NCc1cccnc1,train,8,0,1,174007 +pos,POS-C023318,Cc1cc(Cl)ccc1OCCCC(=O)NN1CCOCC1,train,8,0,1,107732 +pos,POS-C023319,Cc1cc(Cl)ccc1OCCNC(=O)c1cccs1,train,4,0,1,60574 +pos,POS-C023320,Cc1cc(Cl)ccc1OCCOCCN1CCC(C)CC1,train,8,0,1,195375 +pos,POS-C023321,Cc1cc(Cn2c(=O)n(Cc3cnc(C)s3)c(=O)c3cc(S(=O)(=O)NC4(C)CC4)ccc32)n(C)n1,train,8,0,1,356465 +pos,POS-C023323,Cc1cc(F)c(C(=O)N2CCN3C(=O)CCC3C2)cc1F,train,8,0,1,92430 +pos,POS-C023324,Cc1cc(F)c(C(=O)Nc2cccc(-c3nncn3C(C)C)n2)cc1-n1cnc(C2CC2)c1,train,4,0,1,365283 +pos,POS-C023325,Cc1cc(F)c(C(=O)O)cc1-n1cnc(C2CC2)c1,train,6,0,1,59397 +pos,POS-C023327,Cc1cc(F)c(S(=O)(=O)NC2CCCCNC2=O)cc1F,train,8,0,1,45035 +pos,POS-C023328,Cc1cc(F)c(S(=O)(=O)Nc2nnc(C3CC3)o2)cc1F,train,5,0,1,22447 +pos,POS-C023329,Cc1cc(F)c2ncc(C(=O)O)cc2c1,train,7,0,1,20051 +pos,POS-C023330,Cc1cc(F)cc(-n2cc(C(=O)O)nn2)c1,train,5,0,1,7874 +pos,POS-C023331,Cc1cc(F)cc(C(=O)NC2(C(=O)O)CC2)c1,train,5,0,1,23945 +pos,POS-C023332,Cc1cc(F)cc(C(=O)NC2(C(=O)O)CCC2)c1,train,8,0,1,41862 +pos,POS-C023333,Cc1cc(F)cc(C(=O)NC2CCCC2CN)c1,train,5,0,1,73239 +pos,POS-C023334,Cc1cc(F)cc(NC(=O)NC2CCN(CC(=O)O)CC2)c1,train,8,0,1,105593 +pos,POS-C023335,Cc1cc(F)cc(S(=O)(=O)N2CCC(C(=O)N3CCCC3)C2)c1,train,8,0,1,145166 +pos,POS-C023338,Cc1cc(F)cc2c1CN(S(=O)(=O)c1ccc3[nH]c(=O)ccc3c1)CC2,train,5,0,1,243480 +pos,POS-C023340,Cc1cc(F)ccc1-c1nc(C(C)(C)C(=O)O)cs1,train,8,0,1,61352 +pos,POS-C023341,Cc1cc(F)ccc1-n1cc(C(=O)NCC2CCCO2)nn1,train,8,0,1,95823 +pos,POS-C023342,Cc1cc(F)ccc1-n1cc(C(=O)O)nn1,train,5,0,1,7893 +pos,POS-C023344,Cc1cc(F)ccc1-n1ccc(C(=O)O)n1,train,6,0,1,504986 +pos,POS-C023345,Cc1cc(F)ccc1C(=O)N1Cc2ccccc2C[C@H]1C(N)=O,train,5,0,1,472352 +pos,POS-C023346,Cc1cc(F)ccc1C(=O)NCC(C)(C)C(=O)O,train,5,0,1,507809 +pos,POS-C023347,Cc1cc(F)ccc1C(O)Cn1cc(CN2CCCC2=O)nn1,train,8,0,1,462982 +pos,POS-C023349,Cc1cc(F)ccc1Cn1cc(C2CCCNC2)nn1,train,8,0,1,102497 +pos,POS-C023350,Cc1cc(F)ccc1NC(=O)c1ccc(N2CCCC2)nn1,train,8,0,1,517264 +pos,POS-C023351,Cc1cc(F)ccc1NC(=O)c1ccc2nccn2c1,train,7,0,1,83683 +pos,POS-C023354,Cc1cc(F)ccc1S(=O)(=O)N1CCC(Oc2ccncn2)C1,train,5,0,1,93003 +pos,POS-C023355,Cc1cc(F)ccc1S(=O)(=O)N1CCCC(c2cnn(C)c2)C1,train,8,0,1,141954 +pos,POS-C023356,Cc1cc(F)ccc1S(=O)(=O)NC1CCN(C2CCOCC2)C1,train,8,0,1,464205 +pos,POS-C023357,Cc1cc(F)ccc1S(=O)(=O)NCCn1nc(-c2cccnc2)cc1C,train,8,0,1,213308 +pos,POS-C023358,Cc1cc(F)ccc1S(=O)(=O)NCc1cccnc1-c1ccco1,train,7,0,1,161946 +pos,POS-C023359,Cc1cc(F)ccc1S(=O)(=O)Nc1ccc2c(c1)N(C(=O)C(C)(C)C)CC2,train,5,0,1,289054 +pos,POS-C023360,Cc1cc(F)ccc1S(=O)(=O)Nc1ccc2c(c1)N(C)C(=O)C(C)(C)CO2,train,8,0,1,255368 +pos,POS-C023361,Cc1cc(F)ccc1S(=O)(=O)Nc1ccn2nccc2c1,train,8,0,1,57887 +pos,POS-C023362,Cc1cc(F)ccc1[C@@H](C)NC(=O)Nc1ccc(C(=O)N(C)C)cn1,train,8,0,1,220630 +pos,POS-C023365,Cc1cc(F)cnc1C(=O)N1CCN(c2ncccn2)CC1,train,8,0,1,93079 +pos,POS-C023367,Cc1cc(F)cnc1C(=O)NCc1ccnc(N2CCOCC2)c1,train,8,0,1,174954 +pos,POS-C023368,Cc1cc(F)cnc1C(=O)Nc1nc(C)c(C(=O)N(C)C)s1,train,13,0,1,63827 +pos,POS-C023371,Cc1cc(I)cnc1NC(=O)CSc1ccc(Cl)cc1,train,8,0,1,57214 +pos,POS-C023372,Cc1cc(N(C)C)ccc1-c1nc2ccc(-c3nc4ccc(N5CCN(C)CC5)cc4[nH]3)cc2[nH]1,train,4,0,1,399136 +pos,POS-C023373,Cc1cc(N(C)C)n2nc(-c3ccc(Cl)cc3)c(C)c2n1,train,8,0,1,517067 +pos,POS-C023374,Cc1cc(N(C)C)nc(CNC(=O)Nc2ccccc2F)n1,train,8,0,1,458713 +pos,POS-C023382,Cc1cc(N(C)C)nc(N2CCN(c3nccnc3C)CC2)n1,train,8,0,1,151803 +pos,POS-C023383,Cc1cc(N(C)C)nc(N2CCN(c3nnc(C)s3)CC2)n1,train,9,0,1,77477 +pos,POS-C023384,Cc1cc(N(C)C)nc(NCCNC(=O)Cc2ccc(Cl)cc2)n1,train,8,0,1,185962 +pos,POS-C023385,Cc1cc(N(C)C)nc(NCCNC(=O)Nc2ccc(C)c(C)c2)n1,train,8,0,1,531888 +pos,POS-C023386,Cc1cc(N(C)C)nc(NCCNC(=O)c2cnccn2)n1,train,16,0,2,74469 +pos,POS-C023387,Cc1cc(N(C)C2CCN(C(=O)CCc3ccccc3)CC2)ncn1,train,8,0,1,540225 +pos,POS-C023389,Cc1cc(N(C)C2CCN(CC(=O)N3CCOCC3)CC2)ncn1,train,8,0,1,471709 +pos,POS-C023390,Cc1cc(N(C)C2CCN(S(=O)(=O)C(C)C)CC2)ncn1,train,16,0,1,79363 +pos,POS-C023391,Cc1cc(N(C)C2CN(c3ccc4nncn4n3)C2)c2ccccc2n1,train,5,0,1,250482 +pos,POS-C023392,Cc1cc(N(C)C2CN(c3ccccn3)C2)n2nc(C)cc2n1,train,8,0,1,181550 +pos,POS-C023393,Cc1cc(N(C)C2CN(c3nc(C(C)C)c(F)c(=O)[nH]3)C2)n2nccc2n1,train,5,0,1,475122 +pos,POS-C023395,Cc1cc(N)c(OC(C)C)cc1C1CCN(C(=O)OC(C)(C)C)CC1,train,5,0,1,301832 +pos,POS-C023396,Cc1cc(N)c(OC(C)C)cc1C1CCNCC1,train,5,0,1,113477 +pos,POS-C023397,Cc1cc(N)ccc1C(=O)N1CCCC(=O)c2cc(Cl)ccc21,train,13,0,2,528401 +pos,POS-C023398,Cc1cc(N)n(-c2nc(C)nc3sc4c(c23)CCC(C)C4)n1,train,4,0,1,140481 +pos,POS-C023399,Cc1cc(N)n(-c2ncnc3c2cnn3-c2cccc(C)c2C)n1,train,7,0,1,523407 +pos,POS-C023400,Cc1cc(N)n(-c2ncnc3c2cnn3-c2cccc(Cl)c2)n1,train,1,0,1,456029 +pos,POS-C023401,Cc1cc(N)n(-c2ncnc3scc(-c4ccccc4)c23)n1,train,8,0,1,119582 +pos,POS-C023402,Cc1cc(N)nc(NCCc2c[nH]c3ccccc23)n1,train,8,0,1,97233 +pos,POS-C023403,Cc1cc(N)nc(Nc2ccc(Nc3ccccc3)cc2)n1,train,6,0,1,467580 +pos,POS-C023405,Cc1cc(N2C(=O)C3CCC(c4ccccc4)CC3C2=O)no1,train,5,0,1,210174 +pos,POS-C023406,Cc1cc(N2C(=O)NC(=O)C2(C)C)cc(C)c1CCS(=O)(=O)N1CCC2(CC1)N=C(c1ccc(OC(F)(F)F)cc1)NC2=O,train,6,0,1,402804 +pos,POS-C023407,Cc1cc(N2C(=O)[C@@H]3CC[C@@H](c4ccccc4)N3C2=O)sn1,train,8,0,1,123995 +pos,POS-C023410,Cc1cc(N2C3CCC2CC2(C3)CN(C)C(=O)CO2)n2ncnc2n1,train,10,0,2,189077 +pos,POS-C023411,Cc1cc(N2CC(C(=O)O)CC2=O)ccc1F,train,8,0,1,23932 +pos,POS-C023412,Cc1cc(N2CC(CN(C)S(=O)(=O)C3CC3)C2)n2ncnc2n1,train,8,0,1,76212 +pos,POS-C023413,Cc1cc(N2CC(Cn3cc(Br)cn3)C2)n2ncnc2n1,train,8,0,1,41109 +pos,POS-C023415,Cc1cc(N2CC(Cn3cc(Cl)cn3)C2)n2nccc2n1,train,8,0,1,509684 +pos,POS-C023416,Cc1cc(N2CC(O)(c3cnnn3C)C2)nc(-c2ccccn2)n1,train,8,0,1,132275 +pos,POS-C023418,Cc1cc(N2CC(n3c(C)nc4ccccc43)C2)n2ncnc2n1,train,8,0,1,523422 +pos,POS-C023419,Cc1cc(N2CC(n3c(C4CC4)nc4ccccc43)C2)n2nccc2n1,train,8,0,1,283551 +pos,POS-C023420,Cc1cc(N2CC(n3cnc4ccccc43)C2)nc(C2CC2)n1,train,8,0,1,214460 +pos,POS-C023421,Cc1cc(N2CC3C(=O)N(Cc4ccccc4)C(=O)C3C2)n2nccc2n1,train,5,0,1,280605 +pos,POS-C023422,Cc1cc(N2CC3C(=O)N(c4ccccc4)C(=O)C3C2)nc(C2CC2)n1,train,8,0,1,283230 +pos,POS-C023423,Cc1cc(N2CC3CN(C(=O)C4CCCC4)CC3C2)ncn1,train,8,0,1,193245 +pos,POS-C023425,Cc1cc(N2CC3CN(C(=O)OC(C)(C)C)CC3C2)ncn1,train,8,0,1,152819 +pos,POS-C023426,Cc1cc(N2CC3CN(C(=O)c4ccncc4F)CC3C2)ncn1,train,6,0,1,171178 +pos,POS-C023427,Cc1cc(N2CC3CN(Cc4ccccc4)CC3C2)n2nc(C)cc2n1,train,8,0,1,320371 +pos,POS-C023429,Cc1cc(N2CC3CN(c4nccs4)CC3C2)n2nc(C)cc2n1,train,6,0,1,469660 +pos,POS-C023430,Cc1cc(N2CC3CN(c4ncnc5nc[nH]c45)CC3C2)ncn1,train,5,0,1,136194 +pos,POS-C023431,Cc1cc(N2CC3COCC(C2)O3)nc(-c2cccnc2)n1,train,8,0,1,462646 +pos,POS-C023432,Cc1cc(N2CCC(C(=O)NC(C)(C)C)C2)n2ncnc2n1,train,6,0,1,111468 +pos,POS-C023433,Cc1cc(N2CCC(C)(O)CC2)nc(C(C)N2CCC(C)(O)CC2)n1,train,8,0,1,272907 +pos,POS-C023434,Cc1cc(N2CCC(C)CC2)n2nc(-c3ccc(Cl)cc3)nc2n1,train,3,0,1,530029 +pos,POS-C023435,Cc1cc(N2CCC(C)CC2)n2nc(CN3CCCC(C)C3)nc2n1,train,8,0,1,272420 +pos,POS-C023436,Cc1cc(N2CCC(CNC(=O)C(C)(C)Oc3ccc(Cl)cc3)CC2)ccn1,train,8,0,1,546230 +pos,POS-C023439,Cc1cc(N2CCC(CNC(=O)CSC3CCCC3)CC2)ccn1,train,7,0,1,272029 +pos,POS-C023443,Cc1cc(N2CCC(COc3ccc4nc(C(C)(C)C)cn4n3)CC2)n2ncnc2n1,train,5,0,1,343702 +pos,POS-C023446,Cc1cc(N2CCC(COc3ncnc(C)c3C)CC2)ncn1,train,8,0,1,190980 +pos,POS-C023449,Cc1cc(N2CCC(N(C)C(=O)COC(F)F)CC2)nc(C(C)C)n1,train,6,0,1,195383 +pos,POS-C023450,Cc1cc(N2CCC(N(C)S(=O)(=O)C3CC3)C2)n2nc(C)cc2n1,train,8,0,1,151624 +pos,POS-C023451,Cc1cc(N2CCC(N(C)S(=O)(=O)Cc3ccccc3)C2)n2nc(C)cc2n1,train,8,0,1,295517 +pos,POS-C023452,Cc1cc(N2CCC(N3CC(=O)N(C4CC4)C3=O)CC2)ncn1,train,6,0,1,146671 +pos,POS-C023453,Cc1cc(N2CCC(N3CC(CO)OC(C)(C)C3)C2=O)n(C)n1,train,8,0,1,154377 +pos,POS-C023455,Cc1cc(N2CCC(NC(=O)C(Oc3ccccc3)c3ccccc3)CC2)n[nH]1,train,8,0,1,355994 +pos,POS-C023456,Cc1cc(N2CCC(NC(=O)Nc3ccc(F)cc3)C2=O)ccc1F,train,5,0,1,528602 +pos,POS-C023457,Cc1cc(N2CCC(NC(=O)c3cc4ccccc4o3)CC2)nc(C)n1,train,8,0,1,287598 +pos,POS-C023459,Cc1cc(N2CCC(NC(=O)c3cnc(N(C)C)cn3)C2=O)n(C)n1,train,7,0,1,146995 +pos,POS-C023460,Cc1cc(N2CCC(Oc3ccc(C(F)(F)F)cn3)C2)ccn1,train,8,0,1,516748 +pos,POS-C023462,Cc1cc(N2CCC(Oc3ncccc3F)CC2)nc(CO)n1,train,8,0,1,462950 +pos,POS-C023463,Cc1cc(N2CCC(c3ccc4cccnc4n3)CC2)n2ncnc2n1,train,8,0,1,250453 +pos,POS-C023464,Cc1cc(N2CCCC(C(=O)N3CCSCC3)C2)nc(C)n1,train,4,0,1,153026 +pos,POS-C023465,Cc1cc(N2CCCC(COc3ncccn3)C2)n2nccc2n1,train,8,0,1,525147 +pos,POS-C023466,Cc1cc(N2CCCC(N(C)S(C)(=O)=O)C2)n2nccc2n1,train,8,0,1,77218 +pos,POS-C023467,Cc1cc(N2CCCC(N3CCCC3)C2)n2nc(C(F)(F)F)nc2n1,train,7,0,1,145062 +pos,POS-C023468,Cc1cc(N2CCCC(NC(=O)N(C)Cc3cnc(N(C)C)nc3)C2)n(C)n1,train,8,0,1,272438 +pos,POS-C023469,Cc1cc(N2CCCC(NC(=O)c3cnc4c(cnn4C(C)C)c3)C2=O)n(C)n1,train,8,0,1,295776 +pos,POS-C023470,Cc1cc(N2CCCC(NS(=O)(=O)C3CC3)C2)nc(C)n1,train,6,0,1,78165 +pos,POS-C023471,Cc1cc(N2CCCC2)n2nc(CN3CCCCC3C)nc2n1,train,8,0,1,196098 +pos,POS-C023472,Cc1cc(N2CCCC2)n2ncc(-c3ccccc3Cl)c2n1,train,11,0,2,166345 +pos,POS-C023473,Cc1cc(N2CCCC2)nc(CNC(=O)Cc2ccc(F)cc2)n1,train,8,0,1,530343 +pos,POS-C023475,Cc1cc(N2CCCC2)nc(CNC(=O)c2sc(C)nc2C)n1,train,8,0,1,146958 +pos,POS-C023476,Cc1cc(N2CCCC2)nc(N2CCN(CC(=O)N3CCN(c4ccccc4)CC3)CC2)n1,train,8,0,1,382218 +pos,POS-C023477,Cc1cc(N2CCCC2)nc(N2CCN(Cc3cccnc3)CC2)n1,train,8,0,1,536231 +pos,POS-C023478,Cc1cc(N2CCCCC2)cc(C)c1-c1csc(NC(=O)c2ccncc2)n1,train,5,0,1,545490 +pos,POS-C023481,Cc1cc(N2CCCCC2C)n2nc(-c3ccccc3)nc2n1,train,7,0,1,474799 +pos,POS-C023483,Cc1cc(N2CCN(C(=O)OC(C)(C)C)CC2)n(-c2ccccc2)n1,train,8,0,1,269176 +pos,POS-C023484,Cc1cc(N2CCN(C(=O)[C@H]3CC3(C)C)CC2)nc(C(C)C)n1,train,8,0,1,236898 +pos,POS-C023486,Cc1cc(N2CCN(C(=O)c3cccnc3N(C)C)CC2)nc(C(C)C)n1,train,8,0,1,299549 +pos,POS-C023487,Cc1cc(N2CCN(C(=O)c3ccnn3C)CC2)nc(C(C)C)n1,train,5,0,1,193519 +pos,POS-C023488,Cc1cc(N2CCN(C(=O)c3cn[nH]c3C(C)(C)C)CC2)nc(C(C)C)n1,train,6,0,1,301201 +pos,POS-C023489,Cc1cc(N2CCN(C(=O)c3n[nH]c4c3C[C@H](C)O[C@@H]4C)CC2)nc(C(C)C)n1,train,6,0,1,325938 +pos,POS-C023492,Cc1cc(N2CCN(C3CCN(CC(F)(F)F)C3=O)CC2)nc(C2CC2)n1,train,6,0,1,476019 +pos,POS-C023493,Cc1cc(N2CCN(CCO)CC2)n2nc(C(F)(F)F)c(-c3ccccc3)c2n1,train,8,0,1,286420 +pos,POS-C023494,Cc1cc(N2CCN(Cc3ccccc3)C(=O)C2)n2ncnc2n1,train,7,0,1,173291 +pos,POS-C023495,Cc1cc(N2CCN(Cc3ccncc3)CC2)nc(N(C)C)n1,train,8,0,1,526513 +pos,POS-C023499,Cc1cc(N2CCN([C@H]3C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C3)CC2)n(-c2ccccc2)n1,train,16,0,2,371894 +pos,POS-C023501,Cc1cc(N2CCN(c3ccc(F)cc3)CC2)nc2cc(O)ccc12,train,8,0,1,281871 +pos,POS-C023502,Cc1cc(N2CCN(c3ccc(N(C)C)nn3)CC2)nc(C)n1,train,8,0,1,151795 +pos,POS-C023503,Cc1cc(N2CCN(c3ccc4nncn4n3)CC2)nc(C)n1,train,8,0,1,101473 +pos,POS-C023504,Cc1cc(N2CCN(c3cnccc3C#N)CC2)nc(N2CCCC2)n1,train,6,0,1,263111 +pos,POS-C023505,Cc1cc(N2CCN(c3nc(C)nc(C)c3C)CC2)n2ncnc2n1,train,8,0,1,189203 +pos,POS-C023506,Cc1cc(N2CCN(c3nc4ccccc4nc3C)CC2)nc(N2CCCC2)n1,train,6,0,1,342587 +pos,POS-C023507,Cc1cc(N2CCN(c3ncc(F)cn3)CC2)n2nccc2n1,train,8,0,1,93129 +pos,POS-C023508,Cc1cc(N2CCN(c3nccc4ccccc34)CC2)nc(C)n1,train,8,0,1,534465 +pos,POS-C023510,Cc1cc(N2CCN(c3ncnc4[nH]ncc34)CC2)nc(C2CC2)n1,train,8,0,1,181796 +pos,POS-C023511,Cc1cc(N2CCN(c3ncnc4cc[nH]c34)CC2)n2nccc2n1,train,8,0,1,173532 +pos,POS-C023513,Cc1cc(N2CCNCC2)n(-c2ccccc2)n1,train,8,0,1,71941 +pos,POS-C023514,Cc1cc(N2CCOC(C(=O)N3CCOCC3)C2)n2nc(C)cc2n1,train,5,0,1,191488 +pos,POS-C023515,Cc1cc(N2CCOC(C(=O)N3CCSCC3)C2)n2ncnc2n1,train,5,0,1,107349 +pos,POS-C023518,Cc1cc(N2CCOCC2)ccc1Nc1nc(NC2CCCCC2)c2[nH]cnc2n1,train,18,0,1,344783 +pos,POS-C023519,Cc1cc(N2CCOCC2)nc(CNC(=O)Nc2ccccc2F)n1,train,8,0,1,179517 +pos,POS-C023520,Cc1cc(N2CCOCC2)nc(CNC(=O)c2cccs2)n1,train,8,0,1,100323 +pos,POS-C023522,Cc1cc(N2CCOCC2)nc(N2CCN(c3ccn4nccc4n3)CC2)n1,train,8,0,1,266133 +pos,POS-C023523,Cc1cc(N2CCOCC2)nc2ccc(NC(=O)C3CCCCC3)cc12,train,5,0,1,322880 +pos,POS-C023525,Cc1cc(N2C[C@H]3OC(=O)N(C4CCN(C(C)C)CC4)[C@H]3C2)ncn1,train,5,0,1,236329 +pos,POS-C023527,Cc1cc(N=Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)c(N)cc1O,train,15,0,1,208019 +pos,POS-C023528,Cc1cc(N=Nc2ccc3c(c2)CCC(=O)N3)c(N)cc1O,train,5,0,1,127942 +pos,POS-C023529,Cc1cc(NC(=O)C(C)N2CCCC(C(C)O)C2)ccc1Br,train,8,0,1,194040 +pos,POS-C023530,Cc1cc(NC(=O)C(C)n2nc(-c3ccc(F)cc3)ccc2=O)on1,train,5,0,1,162062 +pos,POS-C023531,Cc1cc(NC(=O)C(C)n2nc(C(F)(F)F)ccc2=O)n[nH]1,train,8,0,1,505392 +pos,POS-C023533,Cc1cc(NC(=O)C(c2ccccc2)c2ccccc2)n(C(C)C)n1,train,8,0,1,315581 +pos,POS-C023534,Cc1cc(NC(=O)C2(C(=O)O)CC2)ccn1,train,5,0,1,13435 +pos,POS-C023535,Cc1cc(NC(=O)C2(c3ccc(Cl)cc3)CCCC2)n(-c2nc(=O)cc(C)[nH]2)n1,train,5,0,1,312440 +pos,POS-C023536,Cc1cc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)no1,train,5,0,1,59658 +pos,POS-C023537,Cc1cc(NC(=O)C2CC=CC2)ccc1C(=O)O,train,8,0,1,64857 +pos,POS-C023538,Cc1cc(NC(=O)C2CCC(C)(C)O2)n(-c2ccc(Cl)cc2)n1,train,8,0,1,178428 +pos,POS-C023540,Cc1cc(NC(=O)C2CCCC2)n(-c2nc(-c3ccc4c(c3)OCO4)cs2)n1,train,5,0,1,283385 +pos,POS-C023541,Cc1cc(NC(=O)C2CCN(C(=O)c3ccccc3F)CC2)no1,train,5,0,1,171060 +pos,POS-C023543,Cc1cc(NC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)n(C(C)C)n1,train,8,0,1,189489 +pos,POS-C023544,Cc1cc(NC(=O)C2OC(C)CC2C)cc2[nH]ncc12,train,8,0,1,102653 +pos,POS-C023545,Cc1cc(NC(=O)C2c3ccccc3Oc3ccccc32)n(-c2nc(=O)c3c([nH]2)CCC3)n1,train,5,0,1,374197 +pos,POS-C023546,Cc1cc(NC(=O)CC(C)(C)C)ccc1N1CCCCC1=O,train,7,0,1,234775 +pos,POS-C023548,Cc1cc(NC(=O)CCCOc2ccc(Cl)cc2C)no1,train,5,0,1,513606 +pos,POS-C023552,Cc1cc(NC(=O)CN2C(=O)c3ccccc3C2=O)c2cc(Br)ccc2n1,train,5,0,1,273902 +pos,POS-C023553,Cc1cc(NC(=O)CN2CC(C)CC(C)C2)nc2c1c(=O)oc1ccccc12,train,5,0,1,339499 +pos,POS-C023555,Cc1cc(NC(=O)CN2CCCC(CN3CCCCCC3)C2)n(C)n1,train,8,0,1,273074 +pos,POS-C023556,Cc1cc(NC(=O)CN2CCN(CC(O)C3CC3)CC2)no1,train,8,0,1,460432 +pos,POS-C023558,Cc1cc(NC(=O)CN2CCc3[nH]c4c(C)c(C)ccc4c(=O)c3C2)ccc1F,train,8,0,1,353295 +pos,POS-C023560,Cc1cc(NC(=O)CNc2ccc(F)c(C(N)=O)c2)no1,train,5,0,1,40212 +pos,POS-C023561,Cc1cc(NC(=O)COC(=O)C2C3CC4OC(=O)C2C4C3)no1,train,8,0,1,93944 +pos,POS-C023563,Cc1cc(NC(=O)COc2ccc(Cl)cc2Cl)n(C)n1,train,8,0,1,507174 +pos,POS-C023564,Cc1cc(NC(=O)COc2ccc3ccccc3c2)ccc1N1CCCCC1=O,train,5,0,1,365362 +pos,POS-C023565,Cc1cc(NC(=O)COc2cccc3c(=O)n(C)ccc23)no1,train,5,0,1,124410 +pos,POS-C023566,Cc1cc(NC(=O)CSc2ccc(C(C)(C)C)cc2)no1,train,8,0,1,142350 +pos,POS-C023567,Cc1cc(NC(=O)CSc2nc3c(cc2C#N)CCCCC3)no1,train,5,0,1,172419 +pos,POS-C023568,Cc1cc(NC(=O)CSc2nc3cc(C)c(C)cc3[nH]2)no1,train,16,0,2,94105 +pos,POS-C023570,Cc1cc(NC(=O)CSc2ncnn2-c2ccccc2)no1,train,8,0,1,59785 +pos,POS-C023571,Cc1cc(NC(=O)CSc2nnc(-c3ccc(O)cc3)n2C)no1,train,8,0,1,91362 +pos,POS-C023575,Cc1cc(NC(=O)CSc2nnnn2-c2ccccc2F)no1,train,5,0,1,37100 +pos,POS-C023576,Cc1cc(NC(=O)Cc2ccc(F)c(Cl)c2)n(C2CCCCC2)n1,train,8,0,1,220026 +pos,POS-C023577,Cc1cc(NC(=O)Cc2ccc(F)cc2)n(-c2nc(=O)c(C)c(C)[nH]2)n1,train,8,0,1,209799 +pos,POS-C023578,Cc1cc(NC(=O)Cn2cccnc2=O)ccc1F,train,8,0,1,38268 +pos,POS-C023580,Cc1cc(NC(=O)Cn2cnc3sc4c(c3c2=O)CCC4)no1,train,5,0,1,88465 +pos,POS-C023584,Cc1cc(NC(=O)Cn2nc3n(c2=O)CCCCC3)n(Cc2ccccc2)n1,train,8,0,1,293630 +pos,POS-C023585,Cc1cc(NC(=O)N(Cc2ccccn2)CC(C)C)cc(C)n1,train,8,0,1,476072 +pos,POS-C023588,Cc1cc(NC(=O)N2CCC(c3ccccc3C)C2)no1,train,5,0,1,137811 +pos,POS-C023590,Cc1cc(NC(=O)N2CCCC(O)(C(F)(F)F)CC2)n(C)n1,train,8,0,1,452488 +pos,POS-C023592,Cc1cc(NC(=O)N2CCCC(c3cn[nH]c3)C2)cn2ccnc12,train,8,0,1,525109 +pos,POS-C023593,Cc1cc(NC(=O)N2CCCC2c2cccnc2)n(C)n1,train,8,0,1,103670 +pos,POS-C023594,Cc1cc(NC(=O)N2CCOC(c3ccc(Cl)c(Cl)c3)C2)n(C)n1,train,5,0,1,133187 +pos,POS-C023595,Cc1cc(NC(=O)N2CCOC3(CCCOC3)C2)n(-c2ccccn2)n1,train,8,0,1,229487 +pos,POS-C023597,Cc1cc(NC(=O)N2CCn3nc(C(F)(F)F)cc3C2)cc(C)n1,train,8,0,1,92693 +pos,POS-C023598,Cc1cc(NC(=O)NC2(C)CCS(=O)(=O)C2)nn1-c1ccccc1,train,8,0,1,143887 +pos,POS-C023599,Cc1cc(NC(=O)NC2C3CCOC3C23CCCC3)cn2ccnc12,train,8,0,1,265128 +pos,POS-C023600,Cc1cc(NC(=O)NC2CC(C)(C)OC2(C)C)ccn1,train,7,0,1,112328 +pos,POS-C023602,Cc1cc(NC(=O)NC2CC3(CCCC3)Oc3ccccc32)n(C)n1,train,8,0,1,265181 +pos,POS-C023606,Cc1cc(NC(=O)NCc2ccc(F)c(F)c2)nn1-c1ccccc1,train,8,0,1,203434 +pos,POS-C023608,Cc1cc(NC(=O)Nc2ccc(Cn3ccnc3)cc2)nn1C,train,5,0,1,518287 +pos,POS-C023609,Cc1cc(NC(=O)Nc2ccc(F)c(F)c2)n(-c2ccccc2)n1,train,8,0,1,159157 +pos,POS-C023610,Cc1cc(NC(=O)Nc2ccc(N(C)C)cc2)c2cc(F)cc(F)c2n1,train,10,0,1,245115 +pos,POS-C023611,Cc1cc(NC(=O)Nc2ccccc2)ccc1NC(=O)c1ccccc1,train,8,0,1,307087 +pos,POS-C023612,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)C(C)C)no1,train,5,0,1,183390 +pos,POS-C023614,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccc(F)cc2)no1,train,5,0,1,481775 +pos,POS-C023615,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2cccc(Br)c2)no1,train,5,0,1,277062 +pos,POS-C023616,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2cccc(F)c2)no1,train,5,0,1,481765 +pos,POS-C023618,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2Br)no1,train,5,0,1,277067 +pos,POS-C023619,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2Cl)no1,train,5,0,1,537580 +pos,POS-C023620,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2F)no1,train,5,0,1,481770 +pos,POS-C023621,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccco2)no1,train,5,0,1,207588 +pos,POS-C023622,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2c(C)noc2C)no1,train,5,0,1,219344 +pos,POS-C023624,Cc1cc(NC(=O)c2cc(-c3ccc4c(c3)OCCO4)on2)no1,train,16,0,2,119432 +pos,POS-C023625,Cc1cc(NC(=O)c2cc(-c3ccccc3)on2)n(-c2ccccc2)n1,train,5,0,1,275728 +pos,POS-C023626,Cc1cc(NC(=O)c2cc(Br)ccc2Cl)no1,train,5,0,1,19727 +pos,POS-C023628,Cc1cc(NC(=O)c2cc3ccccc3o2)n(-c2nc3ccccc3s2)n1,train,5,0,1,274141 +pos,POS-C023629,Cc1cc(NC(=O)c2ccc(Br)cc2)cc2c1OCCO2,train,5,0,1,515758 +pos,POS-C023631,Cc1cc(NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)n(C)n1,train,8,0,1,72472 +pos,POS-C023632,Cc1cc(NC(=O)c2ccc3c(c2)OCCO3)n(C(C)C)n1,train,8,0,1,138690 +pos,POS-C023633,Cc1cc(NC(=O)c2ccc3c(c2)OCO3)ccc1N1CCCC1=O,train,5,0,1,246630 +pos,POS-C023635,Cc1cc(NC(=O)c2cccc(C(F)(F)F)c2)n(-c2nc(=O)cc(C)[nH]2)n1,train,7,0,1,159346 +pos,POS-C023636,Cc1cc(NC(=O)c2cccc(F)c2)sc1C(=O)N1CC(C2CCOCC2)C1,train,8,0,1,542427 +pos,POS-C023637,Cc1cc(NC(=O)c2cccc(I)c2)no1,train,4,0,1,20812 +pos,POS-C023639,Cc1cc(NC(=O)c2cccc(S(=O)(=O)N[C@H]3CCOC3)c2)ccc1F,train,5,0,1,529547 +pos,POS-C023641,Cc1cc(NC(=O)c2ccccc2Cl)n(-c2nc(=O)c(C)c(C)[nH]2)n1,train,8,0,1,163578 +pos,POS-C023642,Cc1cc(NC(=O)c2ccccc2I)no1,train,8,0,1,20816 +pos,POS-C023643,Cc1cc(NC(=O)c2cccn(Cc3ccccc3C)c2=O)c2ccccc2n1,train,8,0,1,362988 +pos,POS-C023644,Cc1cc(NC(=O)c2cccn(Cc3ccccc3F)c2=O)no1,train,8,0,1,159497 +pos,POS-C023646,Cc1cc(NC(=O)c2ccco2)c(C)cc1I,train,5,0,1,38427 +pos,POS-C023647,Cc1cc(NC(=O)c2ccco2)c2cc(Br)ccc2n1,train,8,0,1,81998 +pos,POS-C023648,Cc1cc(NC(=O)c2ccco2)ccc1-c1cc2ccccc2oc1=O,train,8,0,1,485531 +pos,POS-C023649,Cc1cc(NC(=O)c2ccco2)sc1C(=O)NC(C(=O)Nc1cn[nH]c1)c1ccccc1,train,5,0,1,330759 +pos,POS-C023650,Cc1cc(NC(=O)c2ccncc2)ccc1NC(=O)c1ccccc1,train,8,0,1,276689 +pos,POS-C023651,Cc1cc(NC(=O)c2ccoc2C)ccc1C(=O)O,train,8,0,1,59932 +pos,POS-C023652,Cc1cc(NC(=O)c2ccsc2)ccc1N1CCCC1=O,train,13,0,2,126920 +pos,POS-C023654,Cc1cc(NC(=O)c2cncc(-c3cnn(C)c3)c2)ccn1,train,8,0,1,124704 +pos,POS-C023657,Cc1cc(NC(=O)c2ncnc(C)c2C)ccc1Br,train,5,0,1,60058 +pos,POS-C023659,Cc1cc(NC(=O)c2nn(C)c3ccccc23)ccc1NC(=O)c1cnc2n1CCC2,train,8,0,1,351453 +pos,POS-C023660,Cc1cc(NC(=O)c2nn(C)c3ccccc23)ccc1NC(=O)c1cnn2c1CCC2,train,5,0,1,351461 +pos,POS-C023661,Cc1cc(NC(=O)c2nn(C)c3ccccc23)ccc1NC(=O)c1cnn2cccnc12,train,5,0,1,546800 +pos,POS-C023662,Cc1cc(NC(=O)c2nn(C)cc2Cl)nn1Cc1ccc(Cl)cc1,train,13,0,1,122397 +pos,POS-C023663,Cc1cc(NC(=O)c2sc3nc(C)c(C)c(C)c3c2N)no1,train,10,0,2,94113 +pos,POS-C023665,Cc1cc(NC2CCCC2)n2nc(C)c(-c3ccccc3)c2n1,train,8,0,1,534895 +pos,POS-C023666,Cc1cc(NC2CCN(C(=O)Nc3ccc(C)c(C)c3)CC2)ncn1,train,8,0,1,267587 +pos,POS-C023667,Cc1cc(NC2CCN(C(=O)c3c(F)cccc3F)CC2)ncn1,train,8,0,1,170612 +pos,POS-C023668,Cc1cc(NC2CCN(C3CCOCC3)C2)n2ncnc2n1,train,8,0,1,111421 +pos,POS-C023670,Cc1cc(NC2CCN(c3ccccn3)C2)ncn1,train,5,0,1,69606 +pos,POS-C023672,Cc1cc(NC2CCNCC2)ncn1,train,8,0,1,5349 +pos,POS-C023673,Cc1cc(NC2CN(c3cc(C(F)(F)F)ccn3)C2)ncn1,train,8,0,1,61115 +pos,POS-C023675,Cc1cc(NC2CN(c3nnc(C)s3)C2)nc(C2CC2)n1,train,8,0,1,510618 +pos,POS-C023676,Cc1cc(NCC(=O)O)ncn1,train,8,0,1,434368 +pos,POS-C023677,Cc1cc(NCCCN(C)C)c2ccc3c(ccc4c(NCCCN(C)C)cc(C)nc43)c2n1,train,6,0,1,400746 +pos,POS-C023678,Cc1cc(NCCCN2CCOCC2)nc(C)n1,train,8,0,1,52951 +pos,POS-C023679,Cc1cc(NCCN2CCOC(C)(C)C2)nc(C)n1,train,8,0,1,79214 +pos,POS-C023680,Cc1cc(NCCOCCO)n2nc(-c3ccc(Cl)cc3)c(C)c2n1,train,5,0,1,220210 +pos,POS-C023681,Cc1cc(NCCc2ccccc2)cc(=O)n1CCc1ccccc1,train,8,0,1,337363 +pos,POS-C023683,Cc1cc(NC[C@H]2CC[C@@H](c3nc(C4CC4)n[nH]3)O2)c(C#N)cn1,train,8,0,1,525101 +pos,POS-C023684,Cc1cc(NC[C@H]2CC[C@@H](c3ncn[nH]3)O2)nc(C2CC2)n1,train,8,0,1,107170 +pos,POS-C023685,Cc1cc(NCc2cc(-c3ccco3)cs2)n2ncnc2n1,train,8,0,1,86321 +pos,POS-C023686,Cc1cc(NCc2ccc(-c3ccoc3)cc2)n2ncnc2n1,train,8,0,1,162719 +pos,POS-C023687,Cc1cc(NCc2ccc(C(F)(F)F)cc2)n2ncnc2n1,train,7,0,1,57737 +pos,POS-C023690,Cc1cc(NCc2cccnc2)n2ncc(-c3ccc(Cl)cc3)c2n1,train,8,0,1,240978 +pos,POS-C023691,Cc1cc(NCc2cccs2)ccc1NC(=O)c1ccco1,train,8,0,1,164648 +pos,POS-C023693,Cc1cc(NCc2nnc(-c3ccccc3)n2C)nc(C)n1,train,8,0,1,136045 +pos,POS-C023694,Cc1cc(NNC(=O)OCc2ccccc2)c2ccccc2n1,train,9,0,1,207018 +pos,POS-C023695,Cc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(C)n1,train,13,0,1,26930 +pos,POS-C023697,Cc1cc(NS(=O)(=O)c2ccc(N3CCCC3=O)cc2)no1,train,5,0,1,64354 +pos,POS-C023698,Cc1cc(NS(=O)(=O)c2ccc(NC(=O)C3CC3)cc2)no1,train,5,0,1,64349 +pos,POS-C023699,Cc1cc(NS(=O)(=O)c2cccc(C(=O)N3CCOCC(C)C3)c2)no1,train,8,0,1,525639 +pos,POS-C023700,Cc1cc(NS(=O)(=O)c2cnn(C)c2)n(-c2ccccc2)n1,train,8,0,1,64478 +pos,POS-C023701,Cc1cc(N[C@H]2CCC(=O)N[C@@H]2c2ccccc2)ncc1C#N,train,8,0,1,211318 +pos,POS-C023702,Cc1cc(Nc2c(C)nn(C)c2C)nc(-c2cccnc2)n1,train,8,0,1,136053 +pos,POS-C023703,Cc1cc(Nc2cc(Cl)nc(Oc3ccc([N+](=O)[O-])cc3)n2)n[nH]1,train,5,0,1,56350 +pos,POS-C023704,Cc1cc(Nc2cc(N)ncn2)c(=O)n2c1C(=O)NC21CCCCC1,train,8,0,1,181639 +pos,POS-C023707,Cc1cc(Nc2ccc(C(N)=O)cc2)nc(-n2nc(C)cc2C)n1,train,7,0,1,173212 +pos,POS-C023708,Cc1cc(Nc2ccc(F)c(C[C@@]3(C(=O)O)CCN(Cc4cccc(Cl)c4F)[C@H](C)C3)n2)n[nH]1,train,5,0,1,366924 +pos,POS-C023709,Cc1cc(Nc2ccc(NC(=O)c3ccc(Nc4ccnc5ccccc45)cc3)cc2)nc(N)n1,train,5,0,1,391102 +pos,POS-C023710,Cc1cc(Nc2ccc(S(F)(F)(F)(F)F)cc2)n2nc(C(C)(F)F)nc2n1,train,4,0,1,57842 +pos,POS-C023711,Cc1cc(Nc2ccccc2)nc(N2CCN(C(=O)Nc3ccc(Cl)cc3)CC2)n1,train,8,0,1,335529 +pos,POS-C023712,Cc1cc(Nc2ccccc2C(=O)O)nc(N2CCOCC2)n1,train,8,0,1,135765 +pos,POS-C023713,Cc1cc(Nc2ccccc2C(=O)O)nc(Nc2ccc(C(=O)O)cc2)n1,train,5,0,1,242162 +pos,POS-C023714,Cc1cc(Nc2ccccc2C(=O)O)nc(Nc2cccc(C(=O)O)c2)n1,train,8,0,1,242167 +pos,POS-C023715,Cc1cc(Nc2ccccc2C(=O)O)nc(Nc2cccc(O)c2)n1,train,5,0,1,204814 +pos,POS-C023716,Cc1cc(Nc2nc(CC3(C(=O)O)CCN(C(=O)c4cccc(Cl)c4Cl)CC3)ccc2F)n[nH]1,train,5,0,1,350417 +pos,POS-C023718,Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(CC(=O)NCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1,train,4,0,1,499996 +pos,POS-C023720,Cc1cc(Nc2ncc(F)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n2)ccc1N1CCN(C)CC1,train,5,0,1,370119 +pos,POS-C023721,Cc1cc(Nc2ncc3c(n2)N(C)C(=O)N(c2cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc2C)C3)n(C)n1,train,6,0,1,391352 +pos,POS-C023723,Cc1cc(Nc2ncnc3ccc(NC4=NC(C)(C)CO4)cc23)ccc1Oc1ccn2ncnc2c1,train,18,0,1,384337 +pos,POS-C023724,Cc1cc(O)c(-c2ccc([C@@H](C)CN(C)C)cc2)c2c1[nH]c(=O)c1sccc12,train,8,0,1,353413 +pos,POS-C023725,Cc1cc(O)c(-c2ccc([C@@H](C)CN)cc2)c2c1[nH]c(=O)c1sccc12,train,7,0,1,308517 +pos,POS-C023726,Cc1cc(O)c(C)c(=O)o1,train,8,0,1,434023 +pos,POS-C023727,Cc1cc(O)c(Cc2c(O)cc(C)oc2=O)c(=O)o1,train,5,0,1,39084 +pos,POS-C023728,Cc1cc(O)c(NC(=S)NC(=O)c2cc3ccccc3o2)cc1C,train,5,0,1,204284 +pos,POS-C023729,Cc1cc(O)c2c(=O)c3c(C(=O)O)cc(O)cc3oc2c1,train,8,0,1,81806 +pos,POS-C023731,Cc1cc(O)c2c(C)c(CC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)c(=O)oc2c1,train,5,0,1,363836 +pos,POS-C023733,Cc1cc(O)c2c(C)c(CC(=O)N[C@H](CCCNC(N)=O)C(=O)O)c(=O)oc2c1,train,5,0,1,262549 +pos,POS-C023734,Cc1cc(O)cc(=O)n1C(C)C(=O)O,train,8,0,1,440700 +pos,POS-C023735,Cc1cc(O)cc(=O)n1CC(=O)O,train,8,0,1,439249 +pos,POS-C023737,Cc1cc(O)cc(=O)n1CCCC(=O)N1CCCC1c1nc2ccccc2n1C(C)C,train,6,0,1,370338 +pos,POS-C023739,Cc1cc(O)cc2c(=O)oc(CC(C)O)cc12,train,5,0,1,42678 +pos,POS-C023740,Cc1cc(O)cc2c(=O)oc(CO)cc12,train,8,0,1,504031 +pos,POS-C023741,Cc1cc(O)cc2oc3cc(O)cc(O)c3c(=O)c12,train,5,0,1,55859 +pos,POS-C023742,Cc1cc(OC(=O)C2CCCCC2)ccc1NC(=O)C1CCCCC1,train,5,0,1,325651 +pos,POS-C023743,Cc1cc(OC(=O)c2c(C)c(C)c(O)c(C)c2O)cc(O)c1C(=O)NC(C(=O)O)C(C)O,train,8,0,1,545636 +pos,POS-C023744,Cc1cc(OC(=O)c2ccc(Cl)cc2Cl)c(C)cc1CN1CCOCC1,train,7,0,1,482548 +pos,POS-C023745,Cc1cc(OC(=O)c2ccccc2Br)cc(=O)n1C,train,5,0,1,453367 +pos,POS-C023747,Cc1cc(OC(C)C(=O)NC2CC(C)(C)NC(C)(C)C2)c2c3c(c(=O)oc2c1)CCC3,train,5,0,1,381720 +pos,POS-C023748,Cc1cc(OC(C)C(=O)NCc2cccnc2)cc(C)c1Cl,train,8,0,1,173991 +pos,POS-C023749,Cc1cc(OC(C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c2c3c(c(=O)oc2c1)CCC3,train,5,0,1,391677 +pos,POS-C023750,Cc1cc(OC2CCCN(C(=O)COc3ccccc3)C2)nc(C)n1,train,8,0,1,262237 +pos,POS-C023751,Cc1cc(OC2CCCN(C(=O)Nc3ccc(F)cc3)C2)nc(C)n1,train,8,0,1,220646 +pos,POS-C023754,Cc1cc(OC2CCCN(C(=O)c3cccs3)C2)nc(C)n1,train,8,0,1,138079 +pos,POS-C023755,Cc1cc(OC2CCN(C(=O)C(C)NC(=O)OC(C)(C)C)CC2)nc(C)n1,train,5,0,1,272380 +pos,POS-C023756,Cc1cc(OC2CCN(C(=O)CCc3ccc(C(F)(F)F)cc3)CC2)cc(=O)n1C,train,8,0,1,339037 +pos,POS-C023757,Cc1cc(OC2CCN(C(=O)CCc3ccccc3F)C2)cc(=O)o1,train,8,0,1,252084 +pos,POS-C023758,Cc1cc(OC2CCN(C(=O)Cc3cccs3)C2)cc(=O)o1,train,8,0,1,132813 +pos,POS-C023759,Cc1cc(OC2CCN(C(=O)Cc3ccsc3)CC2)cc(=O)o1,train,5,0,1,178125 +pos,POS-C023762,Cc1cc(OC2CCN(C(=O)NCc3ccccc3)CC2)nc(C)n1,train,5,0,1,265444 +pos,POS-C023763,Cc1cc(OC2CCN(C(=O)Nc3ccc(C)c(C)c3)C2)nc(C)n1,train,5,0,1,265449 +pos,POS-C023764,Cc1cc(OC2CCN(C(=O)Nc3cccs3)C2)nc(C)n1,train,5,0,1,100365 +pos,POS-C023765,Cc1cc(OC2CCN(C(=O)Nc3cccs3)CC2)cc(=O)n1C,train,13,0,1,183687 +pos,POS-C023766,Cc1cc(OC2CCN(C(=O)OC(C)(C)C)CC2)cc(=O)n1C,train,8,0,1,195657 +pos,POS-C023767,Cc1cc(OC2CCN(C(=O)c3c(F)cccc3F)CC2)cc(=O)o1,train,5,0,1,206093 +pos,POS-C023768,Cc1cc(OC2CCN(C(=O)c3cc(C)oc3C)CC2)nc(C)n1,train,8,0,1,228346 +pos,POS-C023769,Cc1cc(OC2CCN(C(=O)c3ccc(C)s3)C2)cc(=O)o1,train,5,0,1,132808 +pos,POS-C023770,Cc1cc(OC2CCN(C(=O)c3cccnc3)C2)cc(=O)o1,train,5,0,1,127594 +pos,POS-C023771,Cc1cc(OC2CCN(C(=O)c3sc(-n4cccc4)nc3C)C2)nc(C)n1,train,8,0,1,257287 +pos,POS-C023775,Cc1cc(OC2CN(C(=O)CCc3c(C)noc3C)C2)ccn1,train,8,0,1,183565 +pos,POS-C023776,Cc1cc(OC2CN(C(=O)COc3ccc(Cl)cc3)C2)cc(=O)o1,train,5,0,1,466361 +pos,POS-C023777,Cc1cc(OC2CN(C(=O)COc3ccc(F)cc3)C2)ccn1,train,8,0,1,166854 +pos,POS-C023778,Cc1cc(OC2CN(C(=O)Cc3ccc(Cl)cc3)C2)ccn1,train,8,0,1,166152 +pos,POS-C023780,Cc1cc(OC2CN(C(=O)Cn3c(=O)oc4ccccc43)C2)ccn1,train,8,0,1,207676 +pos,POS-C023781,Cc1cc(OC2CN(C(=O)Nc3ccccc3F)C2)cc(=O)o1,train,5,0,1,123579 +pos,POS-C023783,Cc1cc(OC2CN(C(=O)c3c(F)cccc3F)C2)ccn1,train,8,0,1,120325 +pos,POS-C023786,Cc1cc(OC2CN(C(=O)c3ccc(Cl)s3)C2)ccn1,train,5,0,1,58814 +pos,POS-C023787,Cc1cc(OC2CN(C(=O)c3ccc4[nH]ccc4c3)C2)cc(=O)o1,train,5,0,1,204471 +pos,POS-C023788,Cc1cc(OC2CN(C(=O)c3ccc4c(c3)OCO4)C2)cc(=O)n1C,train,8,0,1,472784 +pos,POS-C023789,Cc1cc(OC2CN(C(=O)c3cccc(N(C)C)c3)C2)ccn1,train,8,0,1,530658 +pos,POS-C023790,Cc1cc(OC2CN(C(=O)c3cccs3)C2)cc(=O)n1C,train,5,0,1,93554 +pos,POS-C023791,Cc1cc(OC2CN(C(=O)c3ccsc3)C2)cc(=O)n1C1CC1,train,5,0,1,468090 +pos,POS-C023795,Cc1cc(OC2CN(S(=O)(=O)c3ccc(Cl)s3)C2)ccn1,train,5,0,1,39603 +pos,POS-C023797,Cc1cc(OC2CN(S(=O)(=O)c3cn(C(C)C)cn3)C2)ccn1,train,8,0,1,106755 +pos,POS-C023799,Cc1cc(OC2CN(c3ncnc4ccc(Cl)cc34)C2)ccn1,train,8,0,1,161427 +pos,POS-C023800,Cc1cc(OCC(=O)N2CC3CN(c4ncccn4)CC3C2)ccc1Cl,train,8,0,1,254981 +pos,POS-C023801,Cc1cc(OCC(=O)N2CCC(C)CC2)ccc1Br,train,5,0,1,105084 +pos,POS-C023802,Cc1cc(OCC(=O)N2CCC(C)CC2)nc(-c2ccc(F)cc2)n1,train,5,0,1,258378 +pos,POS-C023803,Cc1cc(OCC(=O)N2c3ccccc3CC2C)cc(C)c1Cl,train,8,0,1,251424 +pos,POS-C023804,Cc1cc(OCC(=O)NC(Cc2c[nH]c3ccc(O)cc23)C(=O)O)c2c(C)c(C)c(=O)oc2c1,train,5,0,1,375898 +pos,POS-C023805,Cc1cc(OCC(=O)NC2CCCCC2C)cc(C)c1Cl,train,8,0,1,470832 +pos,POS-C023807,Cc1cc(OCC(=O)NCCC2=CCCCC2)cc(C)c1Cl,train,5,0,1,476014 +pos,POS-C023808,Cc1cc(OCC(=O)NCCCn2nc(-c3ccncc3)ccc2=O)ccc1Cl,train,8,0,1,310306 +pos,POS-C023809,Cc1cc(OCC(=O)NCCNC(=O)c2cnccn2)ccc1Cl,train,8,0,1,517155 +pos,POS-C023810,Cc1cc(OCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c2c(C)c(C)c(=O)oc2c1,train,8,0,1,375815 +pos,POS-C023811,Cc1cc(OCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c2c3c(c(=O)oc2c1)CCCC3,train,5,0,1,391690 +pos,POS-C023812,Cc1cc(OCC(=O)N[C@@H](Cc2ccccc2)C(=O)NCCC(=O)O)c2c3c(c(=O)oc2c1)CCC3,train,5,0,1,392463 +pos,POS-C023813,Cc1cc(OCC(=O)Nc2ccc(F)cc2F)nc(N2CCCC2)n1,train,8,0,1,170664 +pos,POS-C023815,Cc1cc(OCC(=O)Nc2cccc3ccccc23)ccc1Cl,train,5,0,1,241054 +pos,POS-C023816,Cc1cc(OCC(=O)Nc2onc3c2CC(C)CC3)cc(C)c1Cl,train,13,0,2,220091 +pos,POS-C023817,Cc1cc(OCC(=O)O)ccc1NC(=O)C1CCCOC1,train,5,0,1,104991 +pos,POS-C023819,Cc1cc(OCC2CCCN(C(=O)CN3C(=O)CCC3=O)C2)ccn1,train,8,0,1,531084 +pos,POS-C023820,Cc1cc(OCC2CCCN(C(=O)NC3CCOCC3)C2)ccn1,train,7,0,1,236082 +pos,POS-C023822,Cc1cc(OCC2CCCN(C(=O)c3ccc(Cl)cc3)C2)ccn1,train,8,0,1,534318 +pos,POS-C023823,Cc1cc(OCC2CCCN(CC3CCCCO3)C2)ccn1,train,13,0,2,236684 +pos,POS-C023828,Cc1cc(OCC2CCN(C(=O)Cc3cccnc3)CC2)ccn1,train,8,0,1,480526 +pos,POS-C023829,Cc1cc(OCC2CCN(C(=O)c3cc4ccccc4[nH]3)CC2)ccn1,train,8,0,1,487523 +pos,POS-C023834,Cc1cc(OCC2CCN(Cc3ncnn3C)CC2)ccn1,train,5,0,1,151434 +pos,POS-C023835,Cc1cc(OCC2CCN(c3cc(C)nc4ncnn34)CC2)ncn1,train,8,0,1,185075 +pos,POS-C023836,Cc1cc(OCC2CCN(c3ncc(C#N)cc3Cl)CC2)ccn1,train,5,0,1,212664 +pos,POS-C023837,Cc1cc(OCC2CCN(c3ncnc(C)c3C)CC2)ccn1,train,8,0,1,476263 +pos,POS-C023838,Cc1cc(OCC2CCN(c3ncnc4ncccc34)CC2)ccn1,train,8,0,1,257018 +pos,POS-C023840,Cc1cc(OCCCNCC(C)(C)C(N)=O)ccc1Cc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)n[nH]c1C(C)C,train,5,0,1,401232 +pos,POS-C023841,Cc1cc(OCCCNCCC(N)=O)ccc1Cc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)n[nH]c1C(C)C,train,5,0,1,389708 +pos,POS-C023843,Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(COc2ccc3c(c2)OC[C@H]3CC(=O)O)c1,train,7,0,1,402972 +pos,POS-C023844,Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)[C@H](C)CN(c2cn(C)c4ccc(C(=O)O)cc24)C3=O)cc(C)c1Cl,train,5,0,1,555839 +pos,POS-C023846,Cc1cc(OCc2ccc(C(=O)N3CCOCC3)o2)ccc1Cl,train,5,0,1,523574 +pos,POS-C023847,Cc1cc(OCc2ccc(C(=O)NC3CCCCC3)o2)ccc1Cl,train,5,0,1,258178 +pos,POS-C023848,Cc1cc(OCc2nc(-c3ccccc3Cl)cs2)ccc1CCC(=O)O,train,8,0,1,277287 +pos,POS-C023849,Cc1cc(OCc2nc(-c3ccccc3Cl)cs2)ccc1OCC(=O)O,train,5,0,1,241150 +pos,POS-C023850,Cc1cc(OCc2nc(-c3cccnc3)no2)cc(C)c1Br,train,5,0,1,119769 +pos,POS-C023852,Cc1cc(OCc2nnc(SC3CCCC3)n2-c2cccnc2)ccc1-c1ccc(S(C)(=O)=O)cc1,train,24,0,1,392468 +pos,POS-C023854,Cc1cc(O[C@@H](CCC(F)(F)F)c2ccc(C(=O)NCCC(=O)O)cc2)cc(C)c1-c1ccc(C(C)(C)C)cc1,train,5,0,1,410603 +pos,POS-C023855,Cc1cc(Oc2c(C3CC3)nn(CS(C)(=O)=O)c2C)cc(C)c1C#N,train,5,0,1,221452 +pos,POS-C023856,Cc1cc(Oc2ccc3nc(COc4ccc(CC5SC(=O)NC5=O)cc4)n(C)c3c2)cc(C)c1N,train,8,0,1,391732 +pos,POS-C023859,Cc1cc(Oc2coc3cc(O)ccc3c2=O)cc(C)c1Cl,train,5,0,1,157576 +pos,POS-C023861,Cc1cc(Oc2nccn(C)c2=O)ccc1Br,train,5,0,1,22123 +pos,POS-C023862,Cc1cc(S(=O)(=O)C(CNC(=O)Cc2ccc(Cl)cc2)c2ccco2)ccc1F,train,8,0,1,306305 +pos,POS-C023863,Cc1cc(S(=O)(=O)N(C)C(C)c2cccnc2)sc1C,train,8,0,1,71519 +pos,POS-C023865,Cc1cc(S(=O)(=O)N(CC(=O)O)Cc2cccnc2)c(C)o1,train,5,0,1,66864 +pos,POS-C023866,Cc1cc(S(=O)(=O)N(CCO)CCO)sc1C,train,5,0,1,447299 +pos,POS-C023867,Cc1cc(S(=O)(=O)N2C3CCC2c2cncnc2C3)ccc1F,train,5,0,1,126564 +pos,POS-C023868,Cc1cc(S(=O)(=O)N2CC(Oc3cc(C)n(C4CC4)c(=O)c3)C2)ccc1F,train,8,0,1,255352 +pos,POS-C023869,Cc1cc(S(=O)(=O)N2CCC(OCC(=O)O)CC2)c(C)s1,train,5,0,1,50824 +pos,POS-C023870,Cc1cc(S(=O)(=O)N2CCC3OCCN(C)C3C2)cc(C(=O)O)c1C,train,8,0,1,193078 +pos,POS-C023871,Cc1cc(S(=O)(=O)N2CCN(c3ccccn3)CC2)ccc1F,train,8,0,1,134262 +pos,POS-C023872,Cc1cc(S(=O)(=O)NC(=O)CC2OCCCO2)sc1C,train,5,0,1,31073 +pos,POS-C023873,Cc1cc(S(=O)(=O)NC(C)CCc2ccccc2)cnc1N,train,8,0,1,519910 +pos,POS-C023874,Cc1cc(S(=O)(=O)NC2CCN(c3nccs3)C2)ccc1F,train,8,0,1,66016 +pos,POS-C023875,Cc1cc(S(=O)(=O)NCC(c2ccsc2)N(C)C)ccc1F,train,8,0,1,102418 +pos,POS-C023876,Cc1cc(S(=O)(=O)NCCC(O)c2cccn2C)ccc1F,train,5,0,1,102474 +pos,POS-C023877,Cc1cc(S(=O)(=O)NCCCn2ccnc2)c(C)cc1Cl,train,8,0,1,70837 +pos,POS-C023878,Cc1cc(S(=O)(=O)NCCOc2cc(N3CCCCC3)ncn2)ccc1F,train,8,0,1,227222 +pos,POS-C023879,Cc1cc(S(=O)(=O)NCCc2ncn[nH]2)sc1C(=O)O,train,5,0,1,2831 +pos,POS-C023880,Cc1cc(S(=O)(=O)NCCn2ncccc2=O)ccc1F,train,5,0,1,41755 +pos,POS-C023881,Cc1cc(S(=O)(=O)NCc2cc(Cl)ccn2)ccc1C(=O)O,train,5,0,1,58964 +pos,POS-C023882,Cc1cc(S(=O)(=O)NCc2cccnc2)c(C)c(C)c1C,train,8,0,1,142279 +pos,POS-C023884,Cc1cc(S(=O)(=O)NCc2nncn2C)ccc1C(=O)O,train,5,0,1,505705 +pos,POS-C023887,Cc1cc(S(=O)(=O)Nc2cccn3cnnc23)ccc1F,train,5,0,1,37077 +pos,POS-C023888,Cc1cc(S(=O)(=O)Nc2cnn(CC(=O)O)c2)c(C)s1,train,5,0,1,14530 +pos,POS-C023890,Cc1cc(S(=O)(=O)Nc2cnn(CC(N)=O)c2)sc1C(=O)O,train,5,0,1,13772 +pos,POS-C023892,Cc1cc(S(=O)(=O)O)c2c(C)ccc(C(C)C)cc1-2,train,13,0,1,458952 +pos,POS-C023893,Cc1cc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCCc2c[nH]c3ccccc23)ccc1F,train,8,0,1,315351 +pos,POS-C023894,Cc1cc(S(=O)(=O)n2c(C)nc3ccccc32)c(C)cc1Cl,train,5,0,1,461716 +pos,POS-C023895,Cc1cc(S(C)(=O)=O)c(S(C)(=O)=O)cc1C(=O)N=C(N)N,train,5,0,1,16597 +pos,POS-C023896,Cc1cc(S(N)(=O)=O)cc(C(=O)N2CCCC2c2ccncc2)c1C,train,5,0,1,221447 +pos,POS-C023897,Cc1cc(S(N)(=O)=O)cc(C(=O)NCC2CCCO2)c1C,train,8,0,1,75491 +pos,POS-C023898,Cc1cc(S(N)(=O)=O)cc(NC(=O)c2cccc(-n3ccnn3)c2)c1C,train,8,0,1,169183 +pos,POS-C023899,Cc1cc(S(N)(=O)=O)sc1C(=O)N(C)CC1CCCOC1,train,5,0,1,51208 +pos,POS-C023900,Cc1cc(S(N)(=O)=O)sc1C(=O)NCCCn1ccnc1C,train,8,0,1,508302 +pos,POS-C023901,Cc1cc(SCC(=O)Nc2c(Cl)cccc2Cl)n2cnnc2n1,train,5,0,1,56092 +pos,POS-C023903,Cc1cc(SCC(=O)Nc2nc(C)c(C(=O)OCC(C)C)s2)ncn1,train,8,0,1,144112 +pos,POS-C023904,Cc1cc(SCC(=O)Nc2nccs2)nc2ccccc12,train,5,0,1,456327 +pos,POS-C023906,Cc1cc(SCC2CCCO2)nc(-c2ccccn2)n1,train,5,0,1,97085 +pos,POS-C023909,Cc1cc(SCc2ccco2)nc(-c2ccccn2)n1,train,8,0,1,86139 +pos,POS-C023910,Cc1cc(SCc2cnn(C)n2)nc(-c2ccccn2)n1,train,8,0,1,62296 +pos,POS-C023911,Cc1cc(SCc2sc(-c3ccc(C(F)(F)F)c(F)c3)nc2C)ccc1OCC(=O)O,train,8,0,1,304124 +pos,POS-C023912,Cc1cc(SCc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O,train,8,0,1,305149 +pos,POS-C023913,Cc1cc(Sc2ncn[nH]2)n2c(nc3ccccc32)c1C#N,train,5,0,1,455862 +pos,POS-C023914,Cc1cc(Sc2nnc(C)s2)nc(Sc2nnc(C)s2)n1,train,5,0,1,504011 +pos,POS-C023915,Cc1cc(Sc2nnnn2-c2ccccc2)nc2ccc(Cl)cc12,train,5,0,1,156567 +pos,POS-C023918,Cc1cc([C@@H]2CCCN2C)on1,train,8,0,1,502493 +pos,POS-C023920,Cc1cc([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](CC(=O)O)c2ccccc2)C(C)C)on1,train,5,0,1,358938 +pos,POS-C023921,Cc1cc([C@H](C)Nc2nccc(N3C(=O)OC[C@@H]3[C@H](C)F)n2)ncc1-c1ccnc(C(F)(F)F)c1,train,8,0,1,350700 +pos,POS-C023922,Cc1cc([C@]23c4ccccc4C(=O)N2CCN3C(=O)c2ccc(F)c(F)c2)ccc1Cl,train,5,0,1,361631 +pos,POS-C023923,Cc1cc([N+](=O)[O-])c(C)c(S(=O)(=O)N(C)C2CN3CCC2CC3)c1,train,8,0,1,151098 +pos,POS-C023926,Cc1cc2[nH]c(=O)c(C(=O)N3CCC(c4ccccc4)C3)cn2n1,train,8,0,1,472888 +pos,POS-C023929,Cc1cc2c(=O)n(C)c(SCC(=O)NC3CCCC3)nc2s1,train,5,0,1,514222 +pos,POS-C023930,Cc1cc2c(=O)n(C)c(SCc3nc4ccccc4[nH]3)nc2s1,train,8,0,1,121748 +pos,POS-C023931,Cc1cc2c(=O)n(CC(=O)Nc3cc(Cl)ccc3C)ccc2s1,train,5,0,1,161174 +pos,POS-C023933,Cc1cc2c(C(N)=O)cccc2n1-c1nc2c(c(NCc3ccccc3)n1)COCC2,train,8,0,1,364850 +pos,POS-C023934,Cc1cc2c(C)cc(O)cc2c(=O)o1,train,6,0,1,10972 +pos,POS-C023936,Cc1cc2c(F)c(Oc3ncnn4cc(OC[C@@H](C)OC(=O)[C@H](C)N)c(C)c34)ccc2[nH]1,train,8,0,1,545354 +pos,POS-C023937,Cc1cc2c(N3CC(n4cnc5ccccc54)C3)nccn2n1,train,8,0,1,165669 +pos,POS-C023939,Cc1cc2c(N3CCC(COc4ccncc4C)CC3)nccn2n1,train,5,0,1,262934 +pos,POS-C023941,Cc1cc2c(N3CCCN(c4ccc5nnc(C)n5n4)CC3)nccn2n1,train,8,0,1,530747 +pos,POS-C023943,Cc1cc2c(N3CCN(CCc4ccccc4)CC3)nccn2n1,train,8,0,1,262677 +pos,POS-C023944,Cc1cc2c(N3CCN(S(=O)(=O)C4CC4)CC3)nccn2n1,train,8,0,1,74043 +pos,POS-C023945,Cc1cc2c(N3CCN(c4nc5ccccc5o4)CC3)nccn2n1,train,8,0,1,211993 +pos,POS-C023947,Cc1cc2c(N3CCOC(C(=O)N4CCSCC4)C3)nccn2n1,train,5,0,1,520277 +pos,POS-C023948,Cc1cc2c(NC(C)c3cccc(S(=O)(=O)N(C)C)c3)nccn2n1,train,8,0,1,184832 +pos,POS-C023949,Cc1cc2c(NC3CN(c4cc(C(F)(F)F)ccn4)C3)nccn2n1,train,13,0,2,123335 +pos,POS-C023950,Cc1cc2c(SCC(=O)Nc3ccc(F)cc3)ncnc2s1,train,13,0,2,83818 +pos,POS-C023951,Cc1cc2c(c(=O)[nH]1)OC(C(O)CC(C)C)O2,train,5,0,1,506207 +pos,POS-C023952,Cc1cc2c(c(C(=O)O)c1)OCC2,train,5,0,1,825 +pos,POS-C023953,Cc1cc2c(c(NC(=O)CC(C)N3CCCCC3=O)nn2C)c(=O)n1C,train,8,0,1,234002 +pos,POS-C023954,Cc1cc2c(cc(C(=O)N[C@H](CO)c3ccc(S(=O)(=O)CC(=O)O)cc3)n2C)c(Cl)c1Cl,train,5,0,1,307753 +pos,POS-C023955,Cc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1ccc(Oc3cccnc3C)nc1)CC2,train,5,0,1,330178 +pos,POS-C023956,Cc1cc2c(cc1C)C1CC(C)(O2)N(Cc2cccs2)C(=O)N1,train,8,0,1,217066 +pos,POS-C023959,Cc1cc2c(cc1C)NC(CC(=O)NC1CCCCC1)C(=O)N2,train,5,0,1,233034 +pos,POS-C023960,Cc1cc2c(cc1C)OC(C(=O)N1CCCC(C(=O)O)C1)C2,train,8,0,1,185633 +pos,POS-C023961,Cc1cc2c(cc1C1(c3ccc(C(=O)O)cn3)CC1)C(C)(C)CCC2(C)C,train,4,0,1,369832 +pos,POS-C023963,Cc1cc2c(cc1CNC(=O)Cn1c(C(F)(F)F)nc3cc4c(cc31)OCCO4)OCCCO2,train,8,0,1,350652 +pos,POS-C023965,Cc1cc2c(cc1Cl)Nc1cc(-c3ccccc3)nnc1N2C,train,11,0,1,201480 +pos,POS-C023966,Cc1cc2c(cc1N1C(=O)c3cccc4c(CCCO)ccc(c34)C1=O)n(C)c(=O)n2C,train,4,0,1,375096 +pos,POS-C023968,Cc1cc2c(cc1NC(=O)C1CC=CCC1C(=O)O)OCO2,train,5,0,1,132939 +pos,POS-C023969,Cc1cc2c(cc1NC(=O)C1CCOC1)N(C)S(=O)(=O)N2C,train,5,0,1,73879 +pos,POS-C023970,Cc1cc2c(cc1NC(=O)Cc1ccccc1)N(C)S(=O)(=O)N2C,train,5,0,1,176193 +pos,POS-C023971,Cc1cc2c(cc1NC(=O)NC1CCCC1)N(C)S(=O)(=O)N2C,train,8,0,1,111198 +pos,POS-C023972,Cc1cc2c(cc1NC(=O)c1cccc(F)c1)N(C)S(=O)(=O)N2C,train,5,0,1,126615 +pos,POS-C023973,Cc1cc2c(cc1S(=O)(=O)N1CCCC1C(=O)N1CCCCCC1)OC(C)C(=O)N2,train,8,0,1,543859 +pos,POS-C023975,Cc1cc2c(cc1S(=O)(=O)N1CCCCC1)N(C(=O)C1CC1)CC2,train,8,0,1,231068 +pos,POS-C023977,Cc1cc2c(o1)CC(C)(C)CC2NC(=O)NC1CCC(O)CC1,train,8,0,1,236733 +pos,POS-C023978,Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1,train,24,0,1,524998 +pos,POS-C023979,Cc1cc2cc(CNC(=O)CCCc3ccccc3)ccc2[nH]1,train,5,0,1,286761 +pos,POS-C023980,Cc1cc2cc(CNC(=O)NC3CC(=O)N(c4ccc(Cl)cc4)C3)ccc2[nH]1,train,5,0,1,310271 +pos,POS-C023981,Cc1cc2cc(CNC(=O)Nc3ccc(Cl)cc3)ccc2n1C,train,5,0,1,529005 +pos,POS-C023982,Cc1cc2cc(CNC(=O)c3c(F)cccc3Cl)ccc2n1C,train,5,0,1,202944 +pos,POS-C023983,Cc1cc2cc(CNC(=O)c3ccc(Br)cc3)ccc2[nH]1,train,5,0,1,160916 +pos,POS-C023984,Cc1cc2cc(CNC(=O)c3cnn4c3OCCC4)ccc2[nH]1,train,13,0,2,172067 +pos,POS-C023985,Cc1cc2cc(CNS(=O)(=O)c3ccc(F)cc3)ccc2n1C,train,5,0,1,523071 +pos,POS-C023986,Cc1cc2cc(N)ccc2[nH]1,train,10,0,1,439455 +pos,POS-C023987,Cc1cc2cc(NC(=O)C(=O)NCc3ccc(F)cc3)ccc2[nH]1,train,8,0,1,472107 +pos,POS-C023990,Cc1cc2cc3c(C)cc(=O)oc3c(C)c2o1,train,10,0,1,58397 +pos,POS-C023992,Cc1cc2cccc(C(=O)O)c2cn1,train,6,0,1,448815 +pos,POS-C023994,Cc1cc2ccccc2n1CC(=O)N[C@@H](Cc1ccccc1)C(=O)O,train,5,0,1,538397 +pos,POS-C023995,Cc1cc2ccccc2n1CC(=O)O,train,8,0,1,447844 +pos,POS-C023999,Cc1cc2n(CCNC(=O)COc3ccc(Cl)cc3)ccn2n1,train,8,0,1,129900 +pos,POS-C024000,Cc1cc2n(n1)C(C(F)(F)F)CCN2C(=O)c1cccc(N2CCCC2=O)c1,train,8,0,1,478820 +pos,POS-C024001,Cc1cc2n(n1)C(c1ccc(Cl)cc1)Nc1c(C)cccc1-2,train,16,0,2,203030 +pos,POS-C024005,Cc1cc2nc(-c3ccc(Cl)s3)cc(C(F)(F)F)n2n1,train,4,0,1,34422 +pos,POS-C024007,Cc1cc2nc(N)oc2c2ccccc12,train,5,0,1,21943 +pos,POS-C024008,Cc1cc2nc(NCCCO)n(CC(=O)c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c2cc1C,train,7,0,1,400949 +pos,POS-C024009,Cc1cc2nc(NS(=O)(=O)c3ccc(Cl)cc3)[nH]c2cc1C,train,5,0,1,86870 +pos,POS-C024010,Cc1cc2nc(Nc3nc(=O)cc(C(C)C)[nH]3)nc(C)c2cc1C,train,5,0,1,222138 +pos,POS-C024011,Cc1cc2nc(SCC(=O)N3CCCCCC3)[nH]c2cc1C,train,8,0,1,190794 +pos,POS-C024012,Cc1cc2nc(SCC(=O)N3CCc4ccccc43)[nH]c2cc1C,train,8,0,1,249873 +pos,POS-C024013,Cc1cc2nc(SCC(=O)c3ccc(O)cc3)[nH]c2cc1C,train,8,0,1,164555 +pos,POS-C024014,Cc1cc2nc3c(=O)[nH]c(=O)nc-3[nH]c2cc1C,train,5,0,1,22026 +pos,POS-C024015,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C,train,5,0,1,181329 +pos,POS-C024016,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1N(C)C,train,8,0,1,229561 +pos,POS-C024017,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C,train,8,0,1,184164 +pos,POS-C024019,Cc1cc2nc3c(=O)n(Cc4ccccc4)c(=O)nc-3[nH]c2cc1N,train,13,0,2,202373 +pos,POS-C024021,Cc1cc2nc3n(c2cc1C)C(CS(=O)(=O)c1ccc(Br)cc1)CS3,train,5,0,1,205512 +pos,POS-C024022,Cc1cc2nc[nH]c2cc1C,train,6,0,1,439465 +pos,POS-C024024,Cc1cc2ncc(-c3ccccc3)nc2cc1C,train,7,0,1,120958 +pos,POS-C024025,Cc1cc2ncc(C(=O)NC(CC(=O)O)c3cccs3)c(C)n2n1,train,5,0,1,128422 +pos,POS-C024027,Cc1cc2ncc(C(=O)NCC(C)(O)C(=O)O)c(C)n2n1,train,5,0,1,46121 +pos,POS-C024030,Cc1cc2ncc(NC(=O)c3cccc(Br)c3)cn2n1,train,8,0,1,55962 +pos,POS-C024031,Cc1cc2ncc(NS(=O)(=O)Cc3cc(F)ccc3F)cn2n1,train,8,0,1,453478 +pos,POS-C024032,Cc1cc2ncc3c(n2n1)CCN(C(=O)NCc1cccs1)C3,train,5,0,1,132201 +pos,POS-C024033,Cc1cc2ncc3c(n2n1)CCN(C(=O)c1ccc(C(F)(F)F)nc1)C3,train,5,0,1,159320 +pos,POS-C024034,Cc1cc2ncc3c(n2n1)CCN(C(=O)c1ccc2c(c1)OCO2)C3,train,8,0,1,204851 +pos,POS-C024035,Cc1cc2ncc3c(n2n1)CCN(C(=O)c1cccc2ccccc12)C3,train,8,0,1,305627 +pos,POS-C024036,Cc1cc2nccc(NC(=O)N3CC(C)OC4(CCOCC4)C3)n2n1,train,8,0,1,191371 +pos,POS-C024037,Cc1cc2nccc(NC(=O)NC3CCN(CC(F)F)CC3)n2n1,train,5,0,1,105424 +pos,POS-C024038,Cc1cc2nccc(NC(=O)NCc3ccc(COCC(F)(F)F)cc3)n2n1,train,8,0,1,472644 +pos,POS-C024043,Cc1cc2ncn(S(=O)(=O)c3c(C)c(C)cc(C)c3C)c2cc1C,train,8,0,1,534823 +pos,POS-C024046,Cc1cc2ncnn2cc1Nc1ncc2c(n1)n(C1CCOCC1)c(=O)n2C,train,5,0,1,219829 +pos,POS-C024048,Cc1cc2nn(CC(=O)N(C)C3CCCCC3)c(=O)n2c(Nc2ccccc2C)n1,train,5,0,1,343615 +pos,POS-C024049,Cc1cc2nn(CC(=O)N3CCOCC3)c(=O)n2c(-c2cccc(Cl)c2)n1,train,5,0,1,208998 +pos,POS-C024050,Cc1cc2nnc(SCC(=O)N3CCCCC3)n2c2ccccc12,train,8,0,1,219505 +pos,POS-C024051,Cc1cc2nnc(SCC(=O)Nc3ccc4c(c3)OCCO4)n2c2ccccc12,train,5,0,1,485901 +pos,POS-C024053,Cc1cc2nnc(SCc3ccccc3F)n2c2ccccc12,train,8,0,1,200171 +pos,POS-C024058,Cc1cc2sc(NC(=O)c3cccs3)nc2cc1Cl,train,5,0,1,54756 +pos,POS-C024059,Cc1ccc(-c2[nH]nc(NC(=O)c3ccc(NCC4CC4)nc3)c2C)o1,train,8,0,1,257186 +pos,POS-C024060,Cc1ccc(-c2[nH]ncc2CNS(=O)(=O)c2cccc3nsnc23)cc1C,train,5,0,1,207953 +pos,POS-C024061,Cc1ccc(-c2c(C#N)c(N)n3c(nc4ccccc43)c2C#N)cc1,train,4,0,1,273797 +pos,POS-C024062,Cc1ccc(-c2c(C(=O)CCl)n(CCCO)c3ncnc(N)c23)cc1,train,8,0,1,212693 +pos,POS-C024063,Cc1ccc(-c2c(C(=O)CF)n(CCCO)c3ncnc(N)c23)cc1,train,7,0,1,213256 +pos,POS-C024064,Cc1ccc(-c2c(C(=O)NCc3ccco3)nc3ccccn23)cc1,train,5,0,1,276721 +pos,POS-C024065,Cc1ccc(-c2c(C(F)(F)F)nn3c(N4CCN(c5nc(C)cc(C)n5)CC4)cc(C)nc23)cc1,train,5,0,1,377063 +pos,POS-C024066,Cc1ccc(-c2c(C)s/c(=N\C(=O)c3ccco3)n2C)cc1,train,5,0,1,164656 +pos,POS-C024067,Cc1ccc(-c2c(NC(=O)c3ccco3)n(-c3ccc(C)c(C)c3)nc(C)c2=O)cc1,train,8,0,1,375075 +pos,POS-C024069,Cc1ccc(-c2c[nH]cc2C(=O)NC[C@H](O)C(F)(F)F)s1,train,8,0,1,39819 +pos,POS-C024070,Cc1ccc(-c2cc(-c3ccc(C)cc3)on2)cc1,train,5,0,1,162965 +pos,POS-C024072,Cc1ccc(-c2cc(-c3ccco3)nc(N)n2)cc1,train,11,0,1,86026 +pos,POS-C024073,Cc1ccc(-c2cc(=O)n(CC(=O)NCc3ccncc3)cn2)cc1,train,5,0,1,247063 +pos,POS-C024074,Cc1ccc(-c2cc(=O)n(CC(=O)Nc3ccc(C)c(C)c3)[nH]2)cc1,train,8,0,1,284978 +pos,POS-C024075,Cc1ccc(-c2cc(C(=O)N(C)C3CCN(C(=O)c4cc(C)oc4C)C3)[nH]n2)o1,train,5,0,1,318581 +pos,POS-C024076,Cc1ccc(-c2cc(C(=O)N(C)Cc3ccccc3)c(C)[nH]2)cc1C,train,8,0,1,337355 +pos,POS-C024079,Cc1ccc(-c2cc(C(=O)N/N=C/c3sccc3C)[nH]n2)cc1,train,5,0,1,165519 +pos,POS-C024080,Cc1ccc(-c2cc(C(=O)N3C(C)CC(C)CC3C)no2)cc1,train,8,0,1,263941 +pos,POS-C024081,Cc1ccc(-c2cc(C(=O)N3CCC(C(N)=O)CC3)no2)cc1,train,8,0,1,175716 +pos,POS-C024082,Cc1ccc(-c2cc(C(=O)N3CCC(S(C)(=O)=O)C3)n[nH]2)o1,train,5,0,1,69419 +pos,POS-C024083,Cc1ccc(-c2cc(C(=O)N3CCCCCC3)c3ccccc3n2)o1,train,5,0,1,313055 +pos,POS-C024084,Cc1ccc(-c2cc(C(=O)N3CCCc4ccccc43)no2)cc1,train,8,0,1,481934 +pos,POS-C024086,Cc1ccc(-c2cc(C(=O)N3CCN(C4CCN(C)CC4)CC3)n(C)c2)cc1,train,8,0,1,360089 +pos,POS-C024087,Cc1ccc(-c2cc(C(=O)N3CCOCC3)c3cccc(C)c3n2)cc1,train,6,0,1,334036 +pos,POS-C024088,Cc1ccc(-c2cc(C(=O)N3CCc4ccccc4C3)no2)cc1,train,8,0,1,481881 +pos,POS-C024089,Cc1ccc(-c2cc(C(=O)NC3(CO)CC3)[nH]n2)cc1,train,5,0,1,96229 +pos,POS-C024091,Cc1ccc(-c2cc(C(=O)NC3CCC(C)CC3)c(C)[nH]2)cc1,train,8,0,1,484448 +pos,POS-C024092,Cc1ccc(-c2cc(C(=O)NCC3CCCC34NC(=O)NC4=O)c3c(C)noc3n2)cc1,train,7,0,1,352806 +pos,POS-C024093,Cc1ccc(-c2cc(C(=O)NCCc3c[nH]c4ccccc34)nn2C2CCS(=O)(=O)C2)cc1,train,8,0,1,377454 +pos,POS-C024094,Cc1ccc(-c2cc(C(=O)NCCc3c[nH]c4ccccc34)nn2C2CCS(=O)(=O)C2)cc1C,train,8,0,1,386359 +pos,POS-C024095,Cc1ccc(-c2cc(C(=O)NCc3ccc4c(c3)OCO4)no2)cc1,train,5,0,1,478027 +pos,POS-C024096,Cc1ccc(-c2cc(C(=O)NCc3nncn3-c3ccccc3)c3c(C)noc3n2)cc1,train,8,0,1,362582 +pos,POS-C024097,Cc1ccc(-c2cc(C(=O)Nc3ccccc3C(N)=O)c3ccccc3n2)cc1,train,5,0,1,362006 +pos,POS-C024098,Cc1ccc(-c2cc(C(=O)Nc3nnc(CC(C)C)s3)[nH]n2)c(O)c1C,train,5,0,1,222216 +pos,POS-C024099,Cc1ccc(-c2cc(C(=O)O)c3c(-c4ccc(C)cc4)[nH]nc3n2)cc1,train,5,0,1,485729 +pos,POS-C024100,Cc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)NCc4ccco4)cc3n2)cc1,train,5,0,1,274554 +pos,POS-C024101,Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1,train,5,0,1,521938 +pos,POS-C024102,Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)OC(C)C)c3n2)cc1,train,5,0,1,528607 +pos,POS-C024107,Cc1ccc(-c2cc(CC(=O)NCc3cccnc3)no2)cc1,train,8,0,1,207035 +pos,POS-C024109,Cc1ccc(-c2cc(CNC(=O)Cc3ccccc3)no2)cc1,train,5,0,1,246021 +pos,POS-C024112,Cc1ccc(-c2cc(N3CCN(C)CC3)c(C#N)c(=O)o2)cc1,train,8,0,1,473906 +pos,POS-C024113,Cc1ccc(-c2cc(NC(=O)C(C)Oc3ccccc3Cl)on2)cc1,train,8,0,1,242829 +pos,POS-C024114,Cc1ccc(-c2cc3c(=O)[nH]nc(SCc4cc(=O)n5ccccc5n4)n3n2)cc1,train,8,0,1,485586 +pos,POS-C024118,Cc1ccc(-c2cc3n(n2)CCCN(C(=O)c2cnccn2)C3)cc1,train,8,0,1,250087 +pos,POS-C024119,Cc1ccc(-c2cc3nc(C)cc(C(F)(F)Cl)n3n2)cc1,train,5,0,1,83131 +pos,POS-C024121,Cc1ccc(-c2ccc(/C=N/NC3=NC(=O)C(Cc4cccc(C)c4)S3)o2)cc1,train,8,0,1,349911 +pos,POS-C024122,Cc1ccc(-c2ccc(=O)n(C(C)C(=O)N3CCCC3)n2)cc1,train,5,0,1,530666 +pos,POS-C024123,Cc1ccc(-c2ccc(=O)n(C(C)C(=O)Nc3ncc(C)s3)n2)cc1,train,5,0,1,211603 +pos,POS-C024124,Cc1ccc(-c2ccc(=O)n(CC(=O)NCCC(C)C)n2)cc1C,train,8,0,1,266895 +pos,POS-C024125,Cc1ccc(-c2ccc(=O)n(CCCNC(=O)Nc3cccc(C(F)(F)F)c3)n2)cc1,train,8,0,1,489550 +pos,POS-C024127,Cc1ccc(-c2ccc(=O)n(Cc3noc(C(=O)NCCN4CCC(C)CC4)n3)n2)cc1,train,5,0,1,358008 +pos,POS-C024130,Cc1ccc(-c2ccc(C(=O)NCc3cccnc3)o2)cc1Cl,train,8,0,1,527431 +pos,POS-C024131,Cc1ccc(-c2ccc(C(=O)N[C@H]3CC[C@@H](C(N)=O)C3)cc2)nn1,train,7,0,1,218560 +pos,POS-C024132,Cc1ccc(-c2ccc(C(=O)O)cc2)nn1,train,7,0,1,505142 +pos,POS-C024133,Cc1ccc(-c2ccc(C)cn2)nc1,train,6,0,1,24024 +pos,POS-C024134,Cc1ccc(-c2ccc(N3CCCC(C(=O)NCCCN4CCOCC4)C3)nn2)cc1,train,8,0,1,371873 +pos,POS-C024136,Cc1ccc(-c2ccc(N3CCN(C(=O)C4CC4)CC3)nn2)c(C)c1,train,8,0,1,539868 +pos,POS-C024137,Cc1ccc(-c2ccc(OCC(=O)NCC3CCCO3)cc2)cc1,train,8,0,1,291186 +pos,POS-C024139,Cc1ccc(-c2ccc(S(=O)(=O)N3CCCC3C(=O)O)cc2)cc1,train,5,0,1,474079 +pos,POS-C024141,Cc1ccc(-c2ccc(S(=O)(=O)Nc3cccnc3)cc2)cc1,train,5,0,1,203981 +pos,POS-C024143,Cc1ccc(-c2ccc3ncc4c(c3n2)n(C2CCN(C(=O)[C@H](C)O)CC2)c(=O)n4C)cn1,train,5,0,1,367553 +pos,POS-C024144,Cc1ccc(-c2ccc3nn(Cc4ccc5c(c4)OCO5)c(=O)n3n2)cc1C,train,5,0,1,305739 +pos,POS-C024145,Cc1ccc(-c2cccc(CNC(=O)Nc3cccc(N4C(=O)CNC4=O)c3)c2)cc1,train,5,0,1,548753 +pos,POS-C024147,Cc1ccc(-c2cccnc2)cc1NC(=O)N1CCOCC1,train,5,0,1,175339 +pos,POS-C024148,Cc1ccc(-c2ccsc2C(=O)N2CCN3C(=O)NC(=O)C3C2)cc1,train,5,0,1,207527 +pos,POS-C024149,Cc1ccc(-c2cn(-c3ccccc3)nc2N2CCOCC2)cc1,train,5,0,1,538963 +pos,POS-C024150,Cc1ccc(-c2cn(CC3CNC(=O)C3)nn2)cc1,train,5,0,1,67003 +pos,POS-C024151,Cc1ccc(-c2cn3c4c(sc3n2)CCCC4)cc1,train,18,0,1,462160 +pos,POS-C024152,Cc1ccc(-c2cnc(SCC(=O)Nc3cc(F)ccc3F)o2)cc1C,train,5,0,1,532728 +pos,POS-C024155,Cc1ccc(-c2csc(NC(=O)CCC3CCNC3)n2)s1,train,5,0,1,103546 +pos,POS-C024156,Cc1ccc(-c2csc(NC(=O)c3ccc4c(c3)OCCO4)n2)c(C)c1,train,8,0,1,278013 +pos,POS-C024157,Cc1ccc(-c2csc(NC(=O)c3ccccc3)n2)c(C)c1,train,8,0,1,527796 +pos,POS-C024158,Cc1ccc(-c2csc(NC(=O)c3cccnc3Cl)n2)c(C)c1,train,8,0,1,158917 +pos,POS-C024159,Cc1ccc(-c2csc(NC(=O)c3ccncc3)n2)cc1C,train,8,0,1,162525 +pos,POS-C024160,Cc1ccc(-c2csc(SCC(=O)Nc3nccs3)n2)cc1,train,8,0,1,86165 +pos,POS-C024162,Cc1ccc(-c2csc3nc(C)n(-n4cccc4)c(=O)c23)o1,train,10,0,2,119328 +pos,POS-C024164,Cc1ccc(-c2csc3ncnc(SCCC(=O)O)c23)cc1,train,8,0,1,120992 +pos,POS-C024165,Cc1ccc(-c2n[nH]c3c2C(c2cccc(O)c2)N(c2ccc(C(=O)O)cc2)C3=O)cc1,train,8,0,1,550085 +pos,POS-C024166,Cc1ccc(-c2nc(-c3ccc(-n4cccn4)nc3)no2)cc1,train,5,0,1,465667 +pos,POS-C024167,Cc1ccc(-c2nc(-c3cccc(-c4ccn[nH]4)c3)no2)s1,train,8,0,1,117689 +pos,POS-C024171,Cc1ccc(-c2nc(C(=O)O)cs2)cc1,train,15,0,1,20967 +pos,POS-C024172,Cc1ccc(-c2nc(C(=O)O)cs2)n1C,train,8,0,1,467 +pos,POS-C024174,Cc1ccc(-c2nc(C)c(C(=O)O)s2)o1,train,8,0,1,9917 +pos,POS-C024176,Cc1ccc(-c2nc(C)cc(OCC(=O)Nc3c(C)cc(C)cc3C)n2)cc1,train,5,0,1,354748 +pos,POS-C024177,Cc1ccc(-c2nc(CC(=O)N3CCOCC3CCO)cs2)o1,train,5,0,1,142924 +pos,POS-C024178,Cc1ccc(-c2nc(CC(=O)NCC3CCN(C)CC3)cs2)cc1,train,8,0,1,267367 +pos,POS-C024179,Cc1ccc(-c2nc(CC(=O)O)cs2)o1,train,8,0,1,9933 +pos,POS-C024180,Cc1ccc(-c2nc(CCNC(=O)c3ccc(=O)n(C)c3)co2)cc1,train,8,0,1,533484 +pos,POS-C024181,Cc1ccc(-c2nc(CN3C[C@H]4CNC[C@H]4C3)co2)cc1,train,8,0,1,182797 +pos,POS-C024182,Cc1ccc(-c2nc(N)n(C(=O)c3ccc(C(C)(C)C)cc3)n2)cc1C,train,8,0,1,318189 +pos,POS-C024183,Cc1ccc(-c2nc(N)nc3c2nnn3Cc2cccc(CO[C@H]3CCOC3)n2)o1,train,8,0,1,482976 +pos,POS-C024184,Cc1ccc(-c2nc(N)sc2CC(=O)O)cc1C,train,8,0,1,42152 +pos,POS-C024185,Cc1ccc(-c2nc(NC(=O)C(C(C)C)N3C(=O)c4ccccc4C3=O)sc2C)cc1,train,5,0,1,364690 +pos,POS-C024186,Cc1ccc(-c2nc(NC(=O)c3ccc(=O)n(C)c3)sc2C)cc1,train,8,0,1,207114 +pos,POS-C024187,Cc1ccc(-c2nc(NC(=O)c3sc(C)nc3C)sc2C)cc1,train,5,0,1,168663 +pos,POS-C024188,Cc1ccc(-c2nc3c(N)nnc(N)c3nc2-c2ccc(C)cc2)cc1,train,14,0,2,537758 +pos,POS-C024193,Cc1ccc(-c2nc3cnccn3c2NCCC(=O)NCC2CC2)cc1,train,8,0,1,290290 +pos,POS-C024195,Cc1ccc(-c2nc3nc(C)cc(N4CCOCC4)n3n2)cc1,train,5,0,1,177074 +pos,POS-C024197,Cc1ccc(-c2nc3sc(N4CCCCC4)nn3c2NC(=O)C2CC2)cc1,train,5,0,1,483646 +pos,POS-C024198,Cc1ccc(-c2ncc(Cl)cc2-c2ccc(S(C)(=O)=O)cc2)cn1,train,13,0,1,201321 +pos,POS-C024199,Cc1ccc(-c2ncc(NC(=O)c3ccc(Cl)s3)cn2)cc1,train,5,0,1,117193 +pos,POS-C024201,Cc1ccc(-c2ncccc2CNS(=O)(=O)c2ccc(Br)s2)cc1,train,5,0,1,522126 +pos,POS-C024203,Cc1ccc(-c2ncccn2)c(C(=O)N2C[C@H](COc3ccc(F)cn3)CC[C@H]2C)c1,train,5,0,1,366352 +pos,POS-C024204,Cc1ccc(-c2ncn(-c3ccc(Nc4nccc(-c5cccc(N6CCOCC6)c5)n4)cc3)n2)cn1,train,5,0,1,552898 +pos,POS-C024205,Cc1ccc(-c2nn(-c3ccccc3)cc2C2CC(c3ccco3)=NN2C(=O)CNCCO)cc1,train,5,0,1,392081 +pos,POS-C024206,Cc1ccc(-c2nn(C(C)(C)C)c3ncnc(N)c23)cc1,train,24,0,1,139781 +pos,POS-C024207,Cc1ccc(-c2nn(C(C)(C)CNC(=O)c3ccncc3)c3ncnc(N)c23)cc1,train,8,0,1,336784 +pos,POS-C024208,Cc1ccc(-c2nn(Cc3ccccc3)cc2C(=O)N2CCCC(C)(CO)C2)cc1,train,8,0,1,379444 +pos,POS-C024210,Cc1ccc(-c2nnc(-c3ccc(Br)o3)o2)cc1,train,5,0,1,54467 +pos,POS-C024212,Cc1ccc(-c2nnc(-n3cnc4ccccc43)c3ccccc23)cc1,train,6,0,1,328391 +pos,POS-C024214,Cc1ccc(-c2nnc(C)c3nn(-c4ccc(C)cc4)cc23)cc1,train,6,0,1,278142 +pos,POS-C024215,Cc1ccc(-c2nnc(CN3CCC(OCC4CCCCO4)CC3)o2)cc1,train,8,0,1,325170 +pos,POS-C024216,Cc1ccc(-c2nnc(CSc3nccc4ccccc34)o2)cc1,train,5,0,1,240426 +pos,POS-C024217,Cc1ccc(-c2nnc(CSc3nnc(-c4cccs4)o3)o2)o1,train,10,0,1,55705 +pos,POS-C024218,Cc1ccc(-c2nnc(Cc3nc(-c4ccccn4)no3)o2)cc1F,train,8,0,1,521622 +pos,POS-C024219,Cc1ccc(-c2nnc(Cc3nc(-c4ccncc4)no3)o2)cc1C,train,5,0,1,202408 +pos,POS-C024222,Cc1ccc(-c2nnc(SCC(=O)Nc3nccs3)n2N)cc1,train,6,0,1,62283 +pos,POS-C024223,Cc1ccc(-c2nnc(SCCN3CCCCC3)n2C)cc1,train,8,0,1,193476 +pos,POS-C024224,Cc1ccc(-c2nnc(SCCN3CCOCC3)n2N)cc1,train,8,0,1,109234 +pos,POS-C024225,Cc1ccc(-c2nnc(SCCN3CCOCC3)o2)cc1,train,8,0,1,103054 +pos,POS-C024226,Cc1ccc(-c2nnc(SCc3noc(CCC(=O)Nc4nccs4)n3)o2)cc1,train,8,0,1,205150 +pos,POS-C024227,Cc1ccc(-c2nnc3sc(-c4cc(C)on4)nn3c2=O)cc1,train,5,0,1,82914 +pos,POS-C024228,Cc1ccc(-c2nnc3sc(-c4ccco4)nn23)cc1,train,5,0,1,55741 +pos,POS-C024229,Cc1ccc(-c2nnc3sc(-c4cccs4)nn3c2=O)cc1,train,10,0,1,455826 +pos,POS-C024230,Cc1ccc(-c2nnc3sc(Cc4cccc(Cl)c4)nn23)cc1,train,8,0,1,157518 +pos,POS-C024231,Cc1ccc(-c2nnco2)cc1NC(=O)N1CCCC1,train,5,0,1,510119 +pos,POS-C024232,Cc1ccc(-c2nnn(CC(=O)N(C)c3ccc(F)cc3)n2)cc1,train,8,0,1,164332 +pos,POS-C024234,Cc1ccc(-c2nnn(CC(=O)NC3CCCN(c4cccnn4)C3)n2)cc1,train,8,0,1,260824 +pos,POS-C024235,Cc1ccc(-c2noc(-c3cccc(S(=O)(=O)NCc4ccc(C)o4)c3)n2)cc1,train,5,0,1,307392 +pos,POS-C024238,Cc1ccc(-c2noc(C(C)n3ccc(C(F)(F)F)n3)n2)c(=O)n1C,train,8,0,1,87575 +pos,POS-C024240,Cc1ccc(-c2noc(C3CCCN3C(=O)C3CC(=O)N(c4ccc(C)c(C)c4)C3)n2)cc1,train,8,0,1,386346 +pos,POS-C024244,Cc1ccc(-c2noc(CN3CCN(CC(O)C(C)(C)C)CC3)n2)cc1,train,8,0,1,301078 +pos,POS-C024246,Cc1ccc(-c2noc(CSc3nc(=O)c(C)c(C)[nH]3)n2)cc1,train,16,0,1,127981 +pos,POS-C024248,Cc1ccc(-c2nonc2NC(=O)c2cccc(Cl)c2)cc1C,train,5,0,1,158785 +pos,POS-C024249,Cc1ccc(-c2nsc(C(=O)N3CCCC(C)C3)c2N)cc1,train,8,0,1,184103 +pos,POS-C024251,Cc1ccc(-c2ocnc2C(=O)O)cc1,train,5,0,1,21302 +pos,POS-C024252,Cc1ccc(-c2oncc2-c2nnnn2-c2ccc(C)cc2)cc1,train,8,0,1,202305 +pos,POS-C024254,Cc1ccc(-n2[nH]c(C(=O)O)cc2=O)cc1,train,7,0,1,10720 +pos,POS-C024259,Cc1ccc(-n2c(-c3ccccc3)cc(-c3ccccc3)nc2=O)cc1,train,5,0,1,348167 +pos,POS-C024260,Cc1ccc(-n2c(-c3cccnc3)nc3ccccc3c2=O)cc1,train,6,0,1,274721 +pos,POS-C024261,Cc1ccc(-n2c(-c3ccco3)nc3ccccc3c2=O)c(C)c1,train,6,0,1,537255 +pos,POS-C024262,Cc1ccc(-n2c(=O)[nH]c3c(C(=O)NCCN4CCOCC4)cn(C)c3c2=O)cc1,train,7,0,1,320689 +pos,POS-C024263,Cc1ccc(-n2c(=O)c3ccccc3c3ccccc3c2=O)c(C)c1,train,5,0,1,488976 +pos,POS-C024264,Cc1ccc(-n2c(C)ccc2C)c(C(=O)O)c1,train,10,0,1,64743 +pos,POS-C024265,Cc1ccc(-n2c(C)cn(C(=O)c3ccccc3)c2=S)cc1,train,5,0,1,527926 +pos,POS-C024266,Cc1ccc(-n2c(C)nc3cc(Cl)ccc3c2=O)nc1,train,8,0,1,83198 +pos,POS-C024267,Cc1ccc(-n2c(C)nc3ncnc(-c4ccccc4)c32)cc1,train,8,0,1,241926 +pos,POS-C024268,Cc1ccc(-n2c(N)c(-c3nc4ccccc4[nH]3)sc2=S)cc1,train,13,0,1,160246 +pos,POS-C024269,Cc1ccc(-n2c(N3CCC(C(=O)NCC4CC4)CC3)nc3ccsc3c2=O)cc1,train,8,0,1,356094 +pos,POS-C024270,Cc1ccc(-n2cc(C(=O)N3CCC(NC(=O)c4cccc(N(C)C)c4)CC3)nn2)cc1C,train,8,0,1,380237 +pos,POS-C024271,Cc1ccc(-n2cc(C(=O)N3CCN(c4ncccn4)CC3)nn2)cc1,train,8,0,1,529892 +pos,POS-C024272,Cc1ccc(-n2cc(C(=O)NC(C)CCc3ccccc3)nn2)cc1C,train,5,0,1,318221 +pos,POS-C024273,Cc1ccc(-n2cc(C(=O)NCCC3=CCCCC3)nn2)cc1,train,5,0,1,475614 +pos,POS-C024274,Cc1ccc(-n2cc(C(=O)NCCCOC(C)C)nn2)cc1C,train,5,0,1,471030 +pos,POS-C024276,Cc1ccc(-n2cc(C(=O)O)nn2)cc1,train,8,0,1,9517 +pos,POS-C024278,Cc1ccc(-n2cc(NC(=O)NC3(CO)CCOC3)cn2)c(C)c1,train,8,0,1,188488 +pos,POS-C024280,Cc1ccc(-n2cc3c(C)nn(CCCC(=O)NCCc4ccc(F)cc4)c(=O)c3n2)cc1,train,5,0,1,377114 +pos,POS-C024281,Cc1ccc(-n2cccc2CC(=O)N(C)Cc2ccccc2)cc1,train,5,0,1,312949 +pos,POS-C024282,Cc1ccc(-n2cccc2CC(=O)N2CCC(N3CCCCC3)CC2)cc1,train,8,0,1,359555 +pos,POS-C024283,Cc1ccc(-n2cccc2CC(=O)NCCCN2CCCCC2)cc1,train,8,0,1,325075 +pos,POS-C024284,Cc1ccc(-n2cccc2CC(=O)NCc2ccc3c(c2)OCO3)cc1,train,8,0,1,308659 +pos,POS-C024285,Cc1ccc(-n2cccc2CC(=O)NCc2ccncc2)cc1,train,8,0,1,479239 +pos,POS-C024286,Cc1ccc(-n2ccnc(NCCC3=CCCCC3)c2=O)cc1F,train,8,0,1,258326 +pos,POS-C024287,Cc1ccc(-n2ccnc2)c(C(=O)O)c1,train,7,0,1,503763 +pos,POS-C024290,Cc1ccc(-n2cnc(N)c2C(=O)c2ccccc2)cc1,train,8,0,1,466054 +pos,POS-C024291,Cc1ccc(-n2cnc3c(sc4nccc(N(C)C)c43)c2=O)cc1,train,12,0,1,204905 +pos,POS-C024292,Cc1ccc(-n2cnc3scc(-c4cccs4)c3c2=O)cc1,train,6,0,1,156978 +pos,POS-C024294,Cc1ccc(-n2cnnc2SCC(=O)N2CCC(C3CC3)C2)cc1,train,8,0,1,226108 +pos,POS-C024295,Cc1ccc(-n2nc(C(=O)N(C)c3ccccc3)nc2C)cc1,train,9,0,1,211434 +pos,POS-C024296,Cc1ccc(-n2nc(C(=O)Nc3cccc(C4(C)NC(=O)NC4=O)c3)c3c2CCC3)c(F)c1,train,8,0,1,363620 +pos,POS-C024298,Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)NCc2cc(F)ccc2Oc2ccc3c(cnn3CCO)c2)cc1,train,8,0,1,408839 +pos,POS-C024302,Cc1ccc(-n2nc(C)c(S(=O)(=O)N3CCN(c4ccccn4)CC3)c2C)cc1,train,5,0,1,320589 +pos,POS-C024303,Cc1ccc(-n2nc(C)c3sc(N(C)CC(=O)N4CCC5(CC4)OCCO5)nc32)cc1,train,8,0,1,342466 +pos,POS-C024304,Cc1ccc(-n2nc(N3CCCC(C(=O)NCc4ccc5c(c4)OCO5)C3)ccc2=O)cc1Cl,train,5,0,1,376504 +pos,POS-C024305,Cc1ccc(-n2nc(NC(=O)N3CCCC3C(=O)NC3CC3)cc2C)cc1,train,8,0,1,295435 +pos,POS-C024306,Cc1ccc(-n2nc3c(=O)n(CC(=O)c4ccc(F)cc4)nc(C)c3c2C)cc1,train,8,0,1,544701 +pos,POS-C024307,Cc1ccc(-n2nc3c(N4CCOCC4)nnc(C)c3c2C)cc1,train,6,0,1,222132 +pos,POS-C024308,Cc1ccc(-n2nc3c(SCC#N)nnc(C)c3c2C)cc1,train,16,0,1,124871 +pos,POS-C024311,Cc1ccc(-n2ncc(C(=O)O)c2C(C)C)cc1,train,8,0,1,66334 +pos,POS-C024312,Cc1ccc(-n2ncc(C(=O)O)c2C)cc1,train,8,0,1,24229 +pos,POS-C024313,Cc1ccc(-n2ncc(SCc3ccccc3)c(Cl)c2=O)cc1,train,5,0,1,201460 +pos,POS-C024315,Cc1ccc(-n2ncc3c(=O)n(Cc4cccc(C(F)(F)F)c4)cnc32)c(C)c1,train,8,0,1,304077 +pos,POS-C024316,Cc1ccc(-n2ncc3c(=O)n(Cc4ccccn4)cnc32)c(C)c1,train,8,0,1,243936 +pos,POS-C024318,Cc1ccc(-n2ncc3c(NCc4ccccn4)ncnc32)cc1C,train,8,0,1,247443 +pos,POS-C024319,Cc1ccc(-n2ncc3c2ncn2nc(-c4cccs4)nc32)c(C)c1,train,5,0,1,201035 +pos,POS-C024321,Cc1ccc(-n2nccc2NC(=O)CC(C)(C)C)nn1,train,5,0,1,73935 +pos,POS-C024322,Cc1ccc(-n2nnc(C(=O)NCCOc3ccc(F)cc3)n2)cc1,train,5,0,1,466462 +pos,POS-C024323,Cc1ccc(-n2nnc(C(=O)NCc3ccccc3)c2C2CC2)cc1,train,8,0,1,282955 +pos,POS-C024325,Cc1ccc(-n2nnc(C(=O)Nc3cccc4ncccc34)n2)cc1,train,8,0,1,200978 +pos,POS-C024327,Cc1ccc(-n2nnc(C(=O)O)c2C)cc1,train,8,0,1,11768 +pos,POS-C024328,Cc1ccc(-n2nnc(C(=O)O)c2C2CC2)cc1,train,8,0,1,40275 +pos,POS-C024331,Cc1ccc(-n2nnnc2-c2c[nH]c3ccccc3c2=O)cc1,train,5,0,1,465662 +pos,POS-C024333,Cc1ccc(-n2nnnc2-c2cnc(-c3ccc(C(N)=O)cc3)nc2C(F)(F)F)cc1,train,5,0,1,274063 +pos,POS-C024334,Cc1ccc(-n2nnnc2-c2cnc(-c3cccs3)nc2-c2ccccc2F)cc1,train,8,0,1,328147 +pos,POS-C024335,Cc1ccc(-n2nnnc2-c2cnc3cc4c(cc3c2C)OCO4)cc1,train,5,0,1,240619 +pos,POS-C024336,Cc1ccc(-n2nnnc2-c2cnn(-c3ccc(Cl)cc3)c2)cc1,train,8,0,1,157542 +pos,POS-C024337,Cc1ccc(-n2nnnc2-c2cnoc2-c2ccc(F)cc2F)cc1,train,5,0,1,156100 +pos,POS-C024340,Cc1ccc(-n2nnnc2CN2CCN(C(=O)Cc3cccc4ccccc34)CC2)cc1,train,5,0,1,494993 +pos,POS-C024342,Cc1ccc(-n2nnnc2CN2CCN(C(=O)c3ccccc3SC(F)F)CC2)cc1,train,8,0,1,487011 +pos,POS-C024343,Cc1ccc(-n2nnnc2CNC(=O)CCC2CCCC2)cc1,train,9,0,1,191004 +pos,POS-C024344,Cc1ccc(-n2nnnc2CNC(=O)COc2ccc3ccccc3c2)cc1C,train,8,0,1,333035 +pos,POS-C024345,Cc1ccc(-n2nnnc2CNC(=O)Cc2ccccc2)cc1C,train,8,0,1,214834 +pos,POS-C024346,Cc1ccc(-n2nnnc2CNC(=O)NC(C)(C)C)cc1C,train,5,0,1,111357 +pos,POS-C024348,Cc1ccc(-n2nnnc2NCC(O)c2cc(C)cc(C)c2)cc1,train,8,0,1,221931 +pos,POS-C024349,Cc1ccc(-n2nnnc2SCC(=O)N2CCCC2)cc1C,train,8,0,1,104254 +pos,POS-C024350,Cc1ccc(-n2nnnc2SCC(=O)Nc2nccs2)cc1,train,5,0,1,39008 +pos,POS-C024351,Cc1ccc(-n2nnnc2SCCOc2ccc(C)c(C)c2)cc1,train,8,0,1,219481 +pos,POS-C024352,Cc1ccc(-n2nnnc2SCc2cc(=O)oc3cc(C)ccc23)cc1,train,5,0,1,242067 +pos,POS-C024353,Cc1ccc(-n2sc3ccccc3c2=O)cc1,train,8,0,1,56944 +pos,POS-C024355,Cc1ccc(/C(=C\CN2CCCC2)c2ccccn2)cc1,train,8,0,1,258705 +pos,POS-C024358,Cc1ccc(/C=C2\SC(=S)N(CCCCCC(=O)Nc3ccc(C(=O)O)c(O)c3)C2=O)cc1,train,8,0,1,365595 +pos,POS-C024359,Cc1ccc(/C=N/NC(=O)CSc2nc3ccccc3n2C)o1,train,8,0,1,128067 +pos,POS-C024360,Cc1ccc(/C=N/NC(=O)Cc2c[nH]c3ccccc23)c(C)c1,train,8,0,1,479247 +pos,POS-C024361,Cc1ccc(/C=N/NC(=O)c2c(Br)cnn2C)o1,train,13,0,1,11099 +pos,POS-C024362,Cc1ccc(/C=N/NC(=O)c2ccc(-c3ccccc3)cc2)s1,train,8,0,1,241879 +pos,POS-C024363,Cc1ccc(/C=N/NC(=O)c2ccc(C(=O)N/N=C/c3ccc(C)s3)o2)s1,train,5,0,1,204872 +pos,POS-C024365,Cc1ccc(/C=N/c2sc3c(c2C(N)=O)CCCC3)s1,train,5,0,1,457448 +pos,POS-C024366,Cc1ccc(=O)n(-c2cccc(F)c2)c1,train,5,0,1,21886 +pos,POS-C024368,Cc1ccc(=O)n(C(C)C(=O)NC(c2ccccc2)c2ccccc2)n1,train,8,0,1,311066 +pos,POS-C024370,Cc1ccc(=O)n(CC(=O)NCCc2c[nH]c3ccccc23)n1,train,5,0,1,172214 +pos,POS-C024371,Cc1ccc(=O)n(CC(=O)O)n1,train,5,0,1,433919 +pos,POS-C024372,Cc1ccc(=O)n(CC2CCN(CC3CCCOC3)CC2)n1,train,7,0,1,196462 +pos,POS-C024373,Cc1ccc(=O)n(CC2CN(C(=O)C(C)Oc3ccccc3F)C2)n1,train,7,0,1,216767 +pos,POS-C024374,Cc1ccc(=O)n(CC2CN(C(=O)C3(c4ccc(F)cc4)CC3)C2)n1,train,8,0,1,251893 +pos,POS-C024375,Cc1ccc(=O)n(CC2CN(C(=O)COc3cccc(Cl)c3)C2)n1,train,8,0,1,170298 +pos,POS-C024377,Cc1ccc(=O)n(CC2CN(C(=O)c3ccc4cc[nH]c4c3)C2)n1,train,8,0,1,473186 +pos,POS-C024378,Cc1ccc(=O)n(CC2CN(C(=O)c3ccc4ncsc4c3)C2)n1,train,8,0,1,522810 +pos,POS-C024379,Cc1ccc(=O)n(CC2CN(C(=O)c3ccccc3Cl)C2)n1,train,8,0,1,125629 +pos,POS-C024381,Cc1ccc(=O)n(CC2CN(c3cnc4ccccc4n3)C2)n1,train,8,0,1,523330 +pos,POS-C024382,Cc1ccc(=O)n(CC2CN(c3ncnc4cc(C)[nH]c34)C2)n1,train,5,0,1,518388 +pos,POS-C024383,Cc1ccc(=O)n(CCNC(=O)c2cc(=O)c3ccccc3o2)n1,train,8,0,1,522407 +pos,POS-C024384,Cc1ccc(=O)n(CCNC(=O)c2cncc(Br)c2)n1,train,5,0,1,39275 +pos,POS-C024387,Cc1ccc(Br)cc1C(=O)N(C)C[C@H](O)CO,train,5,0,1,28820 +pos,POS-C024389,Cc1ccc(C#Cc2ccc(S(=O)(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)s2)cc1,train,5,0,1,362370 +pos,POS-C024390,Cc1ccc(C#N)c(N2CCC(C(=O)N3CCCC3)CC2)n1,train,8,0,1,187551 +pos,POS-C024392,Cc1ccc(C#N)c(N2CCCC(NS(=O)(=O)C3CC3)C2)n1,train,8,0,1,106487 +pos,POS-C024393,Cc1ccc(C(=CCN2CCCC2)c2ccccn2)cc1,train,8,0,1,258697 +pos,POS-C024394,Cc1ccc(C(=O)C(C)CN2CCCCC2)cc1,train,5,0,1,520885 +pos,POS-C024396,Cc1ccc(C(=O)C(C)Oc2cccc(NC(=O)c3ccco3)c2)cc1,train,5,0,1,541646 +pos,POS-C024397,Cc1ccc(C(=O)C(CC(=O)c2ccsc2)S(=O)(=O)c2ccc(C)cc2)cc1,train,5,0,1,489418 +pos,POS-C024399,Cc1ccc(C(=O)C(OC(=O)c2cnccn2)c2ccccc2)cc1C,train,5,0,1,305416 +pos,POS-C024400,Cc1ccc(C(=O)CC(C(=O)O)c2c[nH]c3ccccc23)c(C)c1,train,5,0,1,280818 +pos,POS-C024401,Cc1ccc(C(=O)CC2(O)C(=O)N(CC(N)=O)c3ccccc32)s1,train,5,0,1,164840 +pos,POS-C024403,Cc1ccc(C(=O)COC(=O)c2cc(=O)[nH]c3ccc(C)cc23)cc1,train,5,0,1,277006 +pos,POS-C024404,Cc1ccc(C(=O)COC(=O)c2cc3ccccc3oc2=O)cc1C,train,5,0,1,275952 +pos,POS-C024405,Cc1ccc(C(=O)COC(=O)c2ccc3nc(C)c(C)nc3c2)cc1,train,8,0,1,277921 +pos,POS-C024406,Cc1ccc(C(=O)COC(=O)c2n[nH]c(=O)c3ccccc23)cc1,train,5,0,1,200431 +pos,POS-C024407,Cc1ccc(C(=O)COc2ccc3c(C)c(C)c(=O)oc3c2I)cc1,train,8,0,1,276574 +pos,POS-C024408,Cc1ccc(C(=O)COc2cccc(NC(=O)c3cccs3)c2)cc1C,train,5,0,1,541610 +pos,POS-C024409,Cc1ccc(C(=O)COc2ccccc2-c2ccccc2)cc1,train,5,0,1,306055 +pos,POS-C024410,Cc1ccc(C(=O)CSc2cc(C)c3ccccc3n2)cc1,train,7,0,1,244587 +pos,POS-C024411,Cc1ccc(C(=O)CSc2ccc(NC(=O)C(C)C)nn2)c(C)c1,train,8,0,1,220924 +pos,POS-C024412,Cc1ccc(C(=O)CSc2nc(C)c(C)c(C)c2C#N)cc1,train,5,0,1,211189 +pos,POS-C024413,Cc1ccc(C(=O)CSc2nc3cc(Cl)ccc3o2)cc1,train,5,0,1,515534 +pos,POS-C024414,Cc1ccc(C(=O)CSc2nc3ccccc3s2)c(C)c1,train,8,0,1,163075 +pos,POS-C024417,Cc1ccc(C(=O)Cc2ccc([S+](C)[O-])cc2)cn1,train,8,0,1,91523 +pos,POS-C024419,Cc1ccc(C(=O)N(C)C2CCCCC2)cc1Br,train,5,0,1,105069 +pos,POS-C024420,Cc1ccc(C(=O)N(C)c2ccccc2)cc1NC(=O)c1ccc2c(c1)OCO2,train,8,0,1,349231 +pos,POS-C024421,Cc1ccc(C(=O)N(CCC(=O)O)CC2CC2)cc1C,train,5,0,1,147174 +pos,POS-C024422,Cc1ccc(C(=O)N(CCCN)[C@@H](c2nc3cc(Cl)ccc3c(=O)n2Cc2ccccc2)C(C)C)cc1,train,5,0,1,498119 +pos,POS-C024424,Cc1ccc(C(=O)N(Cc2ccco2)C2CCS(=O)(=O)C2)cc1,train,5,0,1,178107 +pos,POS-C024427,Cc1ccc(C(=O)N2CC3CN(c4nccs4)CC3C2)s1,train,8,0,1,97183 +pos,POS-C024428,Cc1ccc(C(=O)N2CCC(C(=O)N3CCC(C)CC3)CC2)c(C)n1,train,8,0,1,300032 +pos,POS-C024429,Cc1ccc(C(=O)N2CCC(C(=O)O)(C(F)(F)F)C2)o1,train,5,0,1,23653 +pos,POS-C024433,Cc1ccc(C(=O)N2CCC(C)(C(=O)O)C2)o1,train,8,0,1,450297 +pos,POS-C024434,Cc1ccc(C(=O)N2CCC(C)CC2)cc1I,train,8,0,1,71429 +pos,POS-C024435,Cc1ccc(C(=O)N2CCC(F)(c3cccnc3)CC2)cn1,train,8,0,1,170891 +pos,POS-C024436,Cc1ccc(C(=O)N2CCC(N3C(=O)CNC3=O)CC2)cc1F,train,5,0,1,517740 +pos,POS-C024437,Cc1ccc(C(=O)N2CCC(N=C3NS(=O)(=O)c4ccccc43)CC2)cc1,train,5,0,1,285013 +pos,POS-C024438,Cc1ccc(C(=O)N2CCC(NC(=O)C3Cc4ccccc4O3)CC2)cc1,train,8,0,1,337551 +pos,POS-C024439,Cc1ccc(C(=O)N2CCC(NC(=O)Cc3ccc4c(c3)NC(=O)C4)CC2)cc1,train,8,0,1,354787 +pos,POS-C024440,Cc1ccc(C(=O)N2CCC(NCc3ccco3)CC2)cc1,train,8,0,1,224282 +pos,POS-C024441,Cc1ccc(C(=O)N2CCC(Nc3ncnn4cccc34)CC2)cc1,train,8,0,1,256890 +pos,POS-C024442,Cc1ccc(C(=O)N2CCC(Oc3ncccc3Cl)CC2)cc1C,train,5,0,1,534334 +pos,POS-C024443,Cc1ccc(C(=O)N2CCC(c3cc(O)[nH]n3)C2)cc1,train,8,0,1,96139 +pos,POS-C024444,Cc1ccc(C(=O)N2CCC(c3nc(-c4ccncc4)n[nH]3)CC2)s1,train,5,0,1,215224 +pos,POS-C024445,Cc1ccc(C(=O)N2CCC(c3noc(-c4ccco4)n3)C2)cn1,train,16,0,2,165110 +pos,POS-C024446,Cc1ccc(C(=O)N2CCC(c3ocnc3C(=O)O)CC2)cc1,train,5,0,1,171603 +pos,POS-C024448,Cc1ccc(C(=O)N2CCCC(C(=O)Nc3ccncc3)C2)cc1,train,8,0,1,255800 +pos,POS-C024449,Cc1ccc(C(=O)N2CCCC(C(=O)O)C2)cc1,train,8,0,1,70049 +pos,POS-C024450,Cc1ccc(C(=O)N2CCCC(C)(C(=O)O)C2)nn1,train,8,0,1,46991 +pos,POS-C024451,Cc1ccc(C(=O)N2CCCC(Oc3ncc(Cl)cn3)C2)cc1F,train,5,0,1,166079 +pos,POS-C024452,Cc1ccc(C(=O)N2CCCC(c3nc4ccccc4[nH]3)C2)cc1C,train,8,0,1,315544 +pos,POS-C024453,Cc1ccc(C(=O)N2CCCC2C(=O)NC2CCCC2)cc1,train,5,0,1,230660 +pos,POS-C024454,Cc1ccc(C(=O)N2CCCCC2C(=O)O)cc1,train,8,0,1,70151 +pos,POS-C024458,Cc1ccc(C(=O)N2CCCN(C(=O)c3ccc(C)cc3)CC2)cc1,train,8,0,1,317556 +pos,POS-C024459,Cc1ccc(C(=O)N2CCCn3cc(-c4ccccc4)nc32)cn1,train,8,0,1,246869 +pos,POS-C024462,Cc1ccc(C(=O)N2CCN(C(=O)N3CCOCC3)CC2)cc1,train,8,0,1,190266 +pos,POS-C024463,Cc1ccc(C(=O)N2CCN(C(=O)NC3CC3)CC2)cc1F,train,8,0,1,141885 +pos,POS-C024465,Cc1ccc(C(=O)N2CCN(CC(=O)N3CCCCCC3)CC2)cc1NS(C)(=O)=O,train,8,0,1,326817 +pos,POS-C024467,Cc1ccc(C(=O)N2CCN(c3nc(C)c(F)c(=O)[nH]3)CC2)s1,train,5,0,1,95932 +pos,POS-C024468,Cc1ccc(C(=O)N2CCN(c3nnc4ccc(C(F)(F)F)cn34)CC2)s1,train,8,0,1,522558 +pos,POS-C024469,Cc1ccc(C(=O)N2CCOC(c3nn[nH]n3)C2)cc1,train,5,0,1,43806 +pos,POS-C024470,Cc1ccc(C(=O)N2CCOCC2)cc1I,train,8,0,1,26683 +pos,POS-C024471,Cc1ccc(C(=O)N2CCSC(c3ccco3)CC2)cc1F,train,8,0,1,467902 +pos,POS-C024472,Cc1ccc(C(=O)N2CCc3ccc(S(=O)(=O)N(C)C)cc32)cn1,train,8,0,1,175950 +pos,POS-C024473,Cc1ccc(C(=O)N2Cc3ccccc3C[C@H]2C(N)=O)c(C)n1,train,8,0,1,473677 +pos,POS-C024474,Cc1ccc(C(=O)NC(=O)OCCN2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1,train,8,0,1,312192 +pos,POS-C024477,Cc1ccc(C(=O)NC(C(=O)N2CCN3CCCC3C2)C(C)C)cc1,train,8,0,1,300048 +pos,POS-C024478,Cc1ccc(C(=O)NC(C(=O)Nc2cc(C)nn2C)C(C)C)cc1,train,8,0,1,476350 +pos,POS-C024479,Cc1ccc(C(=O)NC(C)C2CN(C(=O)c3ccc(C)s3)C2)nn1,train,5,0,1,524897 +pos,POS-C024480,Cc1ccc(C(=O)NC(Cc2ccccc2)C(=O)Nc2ccc(Br)cc2)cc1,train,5,0,1,349543 +pos,POS-C024481,Cc1ccc(C(=O)NC2(CC(=O)O)CCOCC2)cc1,train,5,0,1,104811 +pos,POS-C024482,Cc1ccc(C(=O)NC2CC2)cc1-n1ncc(C(=O)c2cccc(C#N)c2)c1N,train,5,0,1,489229 +pos,POS-C024483,Cc1ccc(C(=O)NC2CCC(C(=O)O)C2)cc1Cl,train,8,0,1,65568 +pos,POS-C024484,Cc1ccc(C(=O)NC2CCC(C(=O)O)C2)cn1,train,8,0,1,45520 +pos,POS-C024485,Cc1ccc(C(=O)NC2CCN(c3ncnc4c3CCC4)C2)s1,train,5,0,1,181439 +pos,POS-C024486,Cc1ccc(C(=O)NC2CCN(c3nnc4ccccn34)CC2)cc1N1CCCC1=O,train,5,0,1,356429 +pos,POS-C024487,Cc1ccc(C(=O)NC2CCOC2)cc1S(C)(=O)=O,train,5,0,1,48025 +pos,POS-C024488,Cc1ccc(C(=O)NCC(=O)NCc2ccn(C)n2)cc1,train,8,0,1,100174 +pos,POS-C024490,Cc1ccc(C(=O)NCC(=O)O)cc1C,train,5,0,1,14922 +pos,POS-C024492,Cc1ccc(C(=O)NCC(C)(O)C(=O)O)cc1Cl,train,5,0,1,449745 +pos,POS-C024494,Cc1ccc(C(=O)NCC(c2ccc(F)cc2)N2CCN(C)CC2)cc1C,train,8,0,1,342906 +pos,POS-C024495,Cc1ccc(C(=O)NCC(c2ccsc2)N(C)C)cc1C,train,8,0,1,469994 +pos,POS-C024499,Cc1ccc(C(=O)NCC2CCN(c3ncc(F)cn3)CC2)c(C)c1,train,5,0,1,261586 +pos,POS-C024500,Cc1ccc(C(=O)NCC2CN(C)CCO2)cc1Cl,train,8,0,1,510680 +pos,POS-C024501,Cc1ccc(C(=O)NCCCCCC(=O)Nc2ccccc2N)cc1,train,5,0,1,294874 +pos,POS-C024503,Cc1ccc(C(=O)NCCCNC(=O)c2cccc3ccccc23)cn1,train,8,0,1,311081 +pos,POS-C024504,Cc1ccc(C(=O)NCCCNC(=O)c2ccco2)cc1C,train,8,0,1,180022 +pos,POS-C024505,Cc1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1C,train,8,0,1,181122 +pos,POS-C024506,Cc1ccc(C(=O)NCCCNC(=O)c2sc3cc(Cl)ccc3c2Cl)cn1,train,5,0,1,242493 +pos,POS-C024508,Cc1ccc(C(=O)NCCNC(=O)Cc2ccc(Cl)cc2)cn1,train,8,0,1,523546 +pos,POS-C024509,Cc1ccc(C(=O)NCCNC(=O)c2ccc3c(c2)OCCO3)cn1,train,8,0,1,214021 +pos,POS-C024511,Cc1ccc(C(=O)NCCNS(=O)(=O)c2ccccc2)cn1,train,8,0,1,96838 +pos,POS-C024512,Cc1ccc(C(=O)NCCc2ccc(O)cc2)c(-n2cnnn2)c1C,train,5,0,1,215077 +pos,POS-C024513,Cc1ccc(C(=O)NCCc2ccc3c(c2)CCCN3C)cc1C,train,16,0,2,321520 +pos,POS-C024514,Cc1ccc(C(=O)NCCc2nc3cccnc3n2C)s1,train,8,0,1,457795 +pos,POS-C024516,Cc1ccc(C(=O)NCCn2ccnc2)c(-n2cnnn2)c1C,train,16,0,2,513740 +pos,POS-C024517,Cc1ccc(C(=O)NCc2ccc3c(c2)ncn3C(C)C)s1,train,8,0,1,176638 +pos,POS-C024518,Cc1ccc(C(=O)NCc2cccnc2)cc1Br,train,8,0,1,58567 +pos,POS-C024519,Cc1ccc(C(=O)NCc2cccnc2-c2ccsc2)s1,train,8,0,1,121395 +pos,POS-C024520,Cc1ccc(C(=O)NCc2cncc(-c3cccs3)c2)s1,train,8,0,1,121355 +pos,POS-C024521,Cc1ccc(C(=O)NCc2nccnc2-c2ccsc2)s1,train,8,0,1,456319 +pos,POS-C024522,Cc1ccc(C(=O)NNC(=S)NC(=O)COc2ccccc2)cc1,train,2,0,1,168015 +pos,POS-C024523,Cc1ccc(C(=O)NO)cc1NCc1ccccc1,train,5,0,1,93342 +pos,POS-C024525,Cc1ccc(C(=O)Nc2c(C(=O)N(C)C)cnn2-c2ccccc2)cc1,train,5,0,1,283167 +pos,POS-C024526,Cc1ccc(C(=O)Nc2cc(C(=O)N3CCOCC3)cn(C)c2=O)cc1C,train,5,0,1,289957 +pos,POS-C024527,Cc1ccc(C(=O)Nc2ccc(C(=O)NCCNC(=O)c3ccccc3Cl)cc2)cc1,train,5,0,1,363453 +pos,POS-C024528,Cc1ccc(C(=O)Nc2ccc(CN3CCCCC3)cc2)cc1C,train,8,0,1,321541 +pos,POS-C024529,Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2[nH]ncc2c1,train,32,0,1,401979 +pos,POS-C024531,Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2ccnn2c1,train,5,0,1,401995 +pos,POS-C024533,Cc1ccc(C(=O)Nc2ccc(Oc3ccnc4cc(Cl)ccc34)c(F)c2)c(=O)[nH]1,train,5,0,1,328009 +pos,POS-C024535,Cc1ccc(C(=O)Nc2ccc3c(c2)nc(CSc2nccc(C)n2)n3C)cc1,train,8,0,1,333095 +pos,POS-C024536,Cc1ccc(C(=O)Nc2cccc(-c3cn4ccsc4n3)c2)cc1C,train,7,0,1,481603 +pos,POS-C024538,Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1ccc2c(-c3cnn(C4CC4)c3)n[nH]c2c1,train,5,0,1,397546 +pos,POS-C024541,Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12,train,8,0,1,383331 +pos,POS-C024542,Cc1ccc(C(=O)Nc2cccc(C(O)c3ccccc3)c2)cc1,train,8,0,1,307589 +pos,POS-C024543,Cc1ccc(C(=O)Nc2cccc(CNC(=O)N3CCOC(C(N)=O)C3)c2)cc1,train,8,0,1,318586 +pos,POS-C024544,Cc1ccc(C(=O)Nc2cccc(NC(=O)c3ccc(C)cc3)c2)cc1,train,8,0,1,331524 +pos,POS-C024545,Cc1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc(C)o2)o1,train,7,0,1,204508 +pos,POS-C024549,Cc1ccc(C(=O)Nc2nc(COc3ccccc3)cs2)cc1,train,8,0,1,204052 +pos,POS-C024552,Cc1ccc(C(=O)Nc2nnc(CC(=O)N/N=C/c3ccc(Cl)cc3)s2)cc1,train,5,0,1,240996 +pos,POS-C024554,Cc1ccc(C(=O)Nc2sc(Nc3ccccc3)nc2C(N)=O)cc1,train,5,0,1,204774 +pos,POS-C024555,Cc1ccc(C(=O)Nc2sc3c(c2C#N)CCC(C)C3)o1,train,5,0,1,127009 +pos,POS-C024556,Cc1ccc(C(=O)Nc2scc(-c3cccs3)c2C(N)=O)o1,train,10,0,2,84120 +pos,POS-C024557,Cc1ccc(C(=O)O)c(=O)[nH]1,train,5,0,1,433506 +pos,POS-C024558,Cc1ccc(C(=O)O)c(=O)n1C,train,8,0,1,439041 +pos,POS-C024561,Cc1ccc(C(=O)O)cc1NC(=O)C1CCC1,train,8,0,1,44360 +pos,POS-C024565,Cc1ccc(C(=O)O)cc1NCc1ccc2c(c1)n(C)c(=O)n2C,train,5,0,1,213811 +pos,POS-C024566,Cc1ccc(C(=O)O)cc1Nc1nccc(-c2cccnc2)n1,train,5,0,1,160028 +pos,POS-C024568,Cc1ccc(C(=O)OCC(=O)N2CCc3ccccc32)s1,train,5,0,1,125155 +pos,POS-C024570,Cc1ccc(C(=O)OCCn2c(C)nc3ccccc3c2=O)cn1,train,8,0,1,207369 +pos,POS-C024571,Cc1ccc(C(=O)Oc2cc(Cl)nnc2-c2ccccc2)cc1,train,8,0,1,198774 +pos,POS-C024573,Cc1ccc(C(=O)Oc2ccc(Cl)c3cccnc23)cc1C,train,5,0,1,199869 +pos,POS-C024574,Cc1ccc(C(=O)c2cc(O)c(O)c([N+](=O)[O-])c2)cc1,train,5,0,1,56916 +pos,POS-C024575,Cc1ccc(C(=O)c2ccc(CC(=O)O)n2C)cc1,train,26,0,1,91557 +pos,POS-C024577,Cc1ccc(C(=O)c2cn(CC3CCCCC3)c3cc4c(cc3c2=O)OCCO4)cc1,train,5,0,1,551019 +pos,POS-C024578,Cc1ccc(C(=O)c2cn(CC3CCCOC3)c3ccc(F)cc3c2=O)cc1,train,5,0,1,546962 +pos,POS-C024580,Cc1ccc(C(=O)c2sc(NCc3ccccc3)nc2N)cc1,train,8,0,1,207790 +pos,POS-C024581,Cc1ccc(C(C)(C)C(=O)N2CCC(c3nc(N(C)C)n[nH]3)CC2)cc1,train,8,0,1,300340 +pos,POS-C024582,Cc1ccc(C(C)(C)C)c(OCC(=O)NCc2ccco2)c1,train,5,0,1,531309 +pos,POS-C024583,Cc1ccc(C(C)C)c(OC(C)C(=O)Nc2ccnn2Cc2ccccc2)c1,train,8,0,1,492864 +pos,POS-C024584,Cc1ccc(C(C)C)c(OCC(=O)N/N=C2\CC(=O)CC(C)(C)C2)c1,train,8,0,1,298885 +pos,POS-C024586,Cc1ccc(C(C)C)c(OCC(=O)NNC(=O)Nc2ccccc2)c1,train,5,0,1,262255 +pos,POS-C024587,Cc1ccc(C(C)C)c(OCC(=O)NNC(=O)c2cc(C)[nH]n2)c1,train,8,0,1,188667 +pos,POS-C024588,Cc1ccc(C(C)C)c(OCC(=O)NNC2=C(C(=O)C(F)(F)F)CCC2)c1,train,5,0,1,480159 +pos,POS-C024589,Cc1ccc(C(C)C)c(OCC(=O)Nc2cccc3ncccc23)c1,train,9,0,1,313065 +pos,POS-C024590,Cc1ccc(C(C)C)c(OCC(O)CN2CCC(C)CC2)c1,train,8,0,1,536916 +pos,POS-C024591,Cc1ccc(C(C)C)c(OCC(O)CNC2CCCCC2)c1,train,8,0,1,536929 +pos,POS-C024592,Cc1ccc(C(C)C)c(OCC(O)CNCC2CCCO2)c1,train,8,0,1,237627 +pos,POS-C024595,Cc1ccc(C(C)C)c(OCCOCCN2CCNCC2)c1,train,8,0,1,477397 +pos,POS-C024596,Cc1ccc(C(C)C)c(OCCSc2nc(=O)cc(C)[nH]2)c1,train,8,0,1,186559 +pos,POS-C024597,Cc1ccc(C(C)C)c(OCCSc2nc(N)cc(N)n2)c1,train,14,0,2,149643 +pos,POS-C024599,Cc1ccc(C(C)C)c(OCCSc2ncnc3nc[nH]c23)c1,train,8,0,1,181394 +pos,POS-C024600,Cc1ccc(C(C)C)c(OCc2nnc3n2CCS(=O)(=O)CC3)c1,train,8,0,1,190324 +pos,POS-C024603,Cc1ccc(C(C)N(C)C(=O)NCc2cc(C)nn2C)cc1,train,8,0,1,193171 +pos,POS-C024604,Cc1ccc(C(C)N(C)C(=O)c2ccc(-n3ccnc3)cc2)cc1,train,8,0,1,538828 +pos,POS-C024605,Cc1ccc(C(C)NC(=O)COC(=O)c2cccc(Cl)c2)cc1,train,3,0,1,209110 +pos,POS-C024606,Cc1ccc(C(C)NC(=O)COC(=O)c2cccs2)cc1,train,5,0,1,132620 +pos,POS-C024607,Cc1ccc(C(C)NC(=O)c2ccc(-c3cccnc3)nc2)c(C)c1,train,8,0,1,310937 +pos,POS-C024609,Cc1ccc(C(CC(=O)N2CCOCC2)c2ccccc2)c(O)c1,train,8,0,1,291202 +pos,POS-C024610,Cc1ccc(C(CN2CCOCC2)NC(=O)C(=O)NCCc2sc(C)nc2C)cc1,train,5,0,1,345177 +pos,POS-C024611,Cc1ccc(C(CNC(=O)C2CCCN(C)C2)N(C)C)cc1,train,8,0,1,532137 +pos,POS-C024612,Cc1ccc(C(CNC(=O)Nc2cccs2)OCCO)cc1,train,5,0,1,142695 +pos,POS-C024613,Cc1ccc(C(CNC(=O)c2c(F)cccc2Cl)N2CCN(C)CC2)cc1,train,8,0,1,319295 +pos,POS-C024614,Cc1ccc(C(CNC(=O)c2ccc(Cl)s2)OCCO)cc1,train,5,0,1,133657 +pos,POS-C024618,Cc1ccc(C(CNc2oc(C(C)(C)C)nc2C#N)N2CCOCC2)cc1,train,8,0,1,324191 +pos,POS-C024619,Cc1ccc(C(F)(F)F)cc1NC(=O)N1CCC(C(=O)O)C1,train,5,0,1,509726 +pos,POS-C024621,Cc1ccc(C(N)=O)cc1NC(=O)c1cnn(C(C)C)c1,train,8,0,1,100140 +pos,POS-C024622,Cc1ccc(C(N)=O)cn1,train,5,0,1,433735 +pos,POS-C024623,Cc1ccc(C(NC(=O)Cc2ccc(OCc3c(C)noc3C)cc2)c2ccccc2)c(C)c1,train,5,0,1,402503 +pos,POS-C024624,Cc1ccc(C(NC2CCCCC2)c2cccc(S(C)(=O)=O)c2)cc1,train,8,0,1,323727 +pos,POS-C024627,Cc1ccc(C(O)=C2C(=O)C(=O)N(Cc3ccco3)C2c2cccs2)cc1,train,5,0,1,304714 +pos,POS-C024628,Cc1ccc(C(O)CN2CCN(c3ccccc3)CC2)c(C)c1,train,5,0,1,484529 +pos,POS-C024629,Cc1ccc(C(O)CN2CCN(c3ccccc3C)CC2)cc1,train,5,0,1,484519 +pos,POS-C024630,Cc1ccc(C(c2sc3ncnn3c2O)N2CCCC2)o1,train,8,0,1,67103 +pos,POS-C024631,Cc1ccc(C)c(-c2cc(C(=O)NC3CCN(c4nc(C)nc5c4CCCC5)CC3)[nH]n2)c1,train,5,0,1,388312 +pos,POS-C024632,Cc1ccc(C)c(-c2cc3c4nnc(CCC(=O)N5CCC(C(N)=O)CC5)n4ccn3n2)c1,train,5,0,1,368417 +pos,POS-C024633,Cc1ccc(C)c(-c2csc(Cc3nc(-c4ccc5c(c4)OCO5)no3)n2)c1,train,8,0,1,304338 +pos,POS-C024634,Cc1ccc(C)c(-c2csc(NC(=O)c3cccs3)n2)c1,train,8,0,1,121379 +pos,POS-C024635,Cc1ccc(C)c(-c2nc(-c3ccccn3)no2)c1,train,8,0,1,86018 +pos,POS-C024636,Cc1ccc(C)c(-c2nnc(NC(=O)Cc3ccc(F)cc3)o2)c1,train,5,0,1,472211 +pos,POS-C024637,Cc1ccc(C)c(-n2c(=O)c3ccccc3n(Cc3nc(-c4cccs4)no3)c2=O)c1,train,5,0,1,546782 +pos,POS-C024638,Cc1ccc(C)c(-n2ncc(NC(C)c3cc(C)n(C)n3)c2C)c1,train,8,0,1,267468 +pos,POS-C024639,Cc1ccc(C)c(-n2ncc(NCc3nnc4n(C)c(=O)c5ccccc5n34)c2C)c1,train,5,0,1,352889 +pos,POS-C024640,Cc1ccc(C)c(-n2ncc(NCc3nnc4n3CCCC4)c2C)c1,train,8,0,1,265942 +pos,POS-C024641,Cc1ccc(C)c(-n2ncc(NCc3nnnn3C(C)(C)C)c2C)c1,train,8,0,1,234138 +pos,POS-C024642,Cc1ccc(C)c(-n2ncc(NCc3noc(C)n3)c2C)c1,train,8,0,1,139845 +pos,POS-C024644,Cc1ccc(C)c(-n2ncc3c(N4CCN(c5ccccc5)CC4)ncnc32)c1,train,5,0,1,353993 +pos,POS-C024646,Cc1ccc(C)c(-n2sc3cc(F)ccc3c2=O)c1,train,8,0,1,83865 +pos,POS-C024647,Cc1ccc(C)c(C(=O)CSc2nnc(-c3ccccc3C)o2)c1,train,8,0,1,246201 +pos,POS-C024649,Cc1ccc(C)c(C(=O)N2CC(n3cc(CO)nn3)C2)c1,train,8,0,1,100216 +pos,POS-C024651,Cc1ccc(C)c(C(=O)N2CCC3(CC(=O)c4ccccc4O3)C2)c1,train,8,0,1,311947 +pos,POS-C024654,Cc1ccc(C)c(C(=O)NCC2(N3CCOCC3)CCSCC2)c1,train,8,0,1,481019 +pos,POS-C024655,Cc1ccc(C)c(C(=O)NCC2(c3ccsc3)CCOCC2)c1,train,5,0,1,263376 +pos,POS-C024657,Cc1ccc(C)c(C(=O)NCC2CCN(c3ccncc3)CC2)c1,train,8,0,1,294611 +pos,POS-C024658,Cc1ccc(C)c(C(=O)NCc2ccc(-n3ccnc3)cc2)c1,train,6,0,1,479233 +pos,POS-C024659,Cc1ccc(C)c(C(=O)NCc2nc(C)cc(N3CCOCC3)n2)c1,train,8,0,1,265368 +pos,POS-C024660,Cc1ccc(C)c(C(=O)Nc2ccc(-n3ccnc3C)nc2)c1,train,6,0,1,211331 +pos,POS-C024661,Cc1ccc(C)c(C(=O)Nc2cnc(-n3nc(C)cc3C)nc2)c1,train,9,0,2,214611 +pos,POS-C024662,Cc1ccc(C)c(C(C)N(C)C(=O)c2ccc(S(C)(=O)=O)nc2)c1,train,5,0,1,224614 +pos,POS-C024664,Cc1ccc(C)c(C(NC(=O)c2ccc(F)cc2)c2ccccc2)c1,train,5,0,1,331304 +pos,POS-C024667,Cc1ccc(C)c(CN2C3CCC2CC2(C3)CN(C)C(=O)C(C)O2)c1,train,5,0,1,325737 +pos,POS-C024671,Cc1ccc(C)c(CN2CCN(c3ccc(-n4cccn4)nn3)CC2)c1,train,5,0,1,293519 +pos,POS-C024672,Cc1ccc(C)c(CN2CCN(c3nc4c(c(=O)[nH]c(=O)n4C)n3CCC(C)C)CC2)c1,train,8,0,1,372123 +pos,POS-C024673,Cc1ccc(C)c(CN2CCOC(C(=O)N3CCSCC3)C2)c1,train,8,0,1,234824 +pos,POS-C024674,Cc1ccc(C)c(CNC(=O)c2c(C)sc3ccn(C)c(=O)c23)c1,train,5,0,1,534032 +pos,POS-C024675,Cc1ccc(C)c(CNS(=O)(=O)c2cc(-c3csc(C)n3)sc2C)c1,train,5,0,1,217298 +pos,POS-C024676,Cc1ccc(C)c(COc2coc(CSc3nncn3C)cc2=O)c1,train,5,0,1,529674 +pos,POS-C024677,Cc1ccc(C)c(CSC2=NCCN2C(=O)c2ccco2)c1,train,8,0,1,523731 +pos,POS-C024681,Cc1ccc(C)c(Cn2c(C(O)c3ccncc3)nc3ccc(-c4cnn(C)c4)cc32)c1,train,8,0,1,384636 +pos,POS-C024682,Cc1ccc(C)c(Cn2cccc(C(=O)Nc3cccc(C)n3)c2=O)c1,train,9,0,1,311141 +pos,POS-C024683,Cc1ccc(C)c(Cn2nc(C3CCN(S(C)(=O)=O)CC3)n(-c3cccs3)c2=O)c1,train,8,0,1,322080 +pos,POS-C024685,Cc1ccc(C)c(Cn2nc3ccc(S(=O)(=O)N4CCSCC4)cn3c2=O)c1,train,5,0,1,260352 +pos,POS-C024687,Cc1ccc(C)c(N(CC(=O)Nc2cccnc2)S(C)(=O)=O)c1,train,16,0,2,138866 +pos,POS-C024688,Cc1ccc(C)c(N/C=C/C(=O)c2ccccc2)c1,train,8,0,1,467586 +pos,POS-C024689,Cc1ccc(C)c(N2C(=O)CS/C2=N\NC(=O)c2ccccc2Cl)c1,train,5,0,1,203286 +pos,POS-C024690,Cc1ccc(C)c(N2C(=O)N(Cc3nnc(-c4ccc(F)cc4)o3)c3ccccc3S2(=O)=O)c1,train,5,0,1,361982 +pos,POS-C024691,Cc1ccc(C)c(N2CCN(C(=O)c3cc(C)n4nccc4n3)CC2)c1,train,8,0,1,290357 +pos,POS-C024693,Cc1ccc(C)c(N2CCN(C(=O)c3cn4ccccc4n3)CC2)c1,train,8,0,1,539493 +pos,POS-C024694,Cc1ccc(C)c(N2CCN(c3cc(-n4ccnc4)ncn3)CC2)c1,train,6,0,1,534939 +pos,POS-C024695,Cc1ccc(C)c(N2CCN(c3ccc4nncn4n3)CC2)c1,train,8,0,1,181566 +pos,POS-C024696,Cc1ccc(C)c(N2CCN(c3nc(=O)c(C)c(C)[nH]3)CC2)c1,train,8,0,1,476191 +pos,POS-C024697,Cc1ccc(C)c(NC(=O)C(C)N2C(=O)C3C4C=CC(C4)C3C2=O)c1,train,8,0,1,483341 +pos,POS-C024702,Cc1ccc(C)c(NC(=O)COc2ccc3oc4c(c3c2)CCCC4)c1,train,8,0,1,490192 +pos,POS-C024703,Cc1ccc(C)c(NC(=O)CSc2nc(=O)cc(C)[nH]2)c1,train,8,0,1,96423 +pos,POS-C024705,Cc1ccc(C)c(NC(=O)CSc2ncnc3nc(C)ncc23)c1,train,5,0,1,169281 +pos,POS-C024706,Cc1ccc(C)c(NC(=O)Cc2c(Cl)cccc2Cl)c1,train,5,0,1,122410 +pos,POS-C024707,Cc1ccc(C)c(NC(=O)Cn2[nH]c(-c3ccc(F)cc3)cc2=O)c1,train,8,0,1,245710 +pos,POS-C024708,Cc1ccc(C)c(NC(=O)Cn2cnc(-c3noc(-c4ccncc4)n3)c2)c1,train,8,0,1,278565 +pos,POS-C024710,Cc1ccc(C)c(NC(=O)N2CCCC(N3CCCC3)C2)c1,train,8,0,1,531927 +pos,POS-C024711,Cc1ccc(C)c(NC(=O)N2CCc3c(c(=O)c4ccc(Cl)c(F)c4n3C)C2)c1,train,5,0,1,332288 +pos,POS-C024712,Cc1ccc(C)c(NC(=O)c2cc(C)nn2-c2ccccc2)c1,train,8,0,1,479167 +pos,POS-C024713,Cc1ccc(C)c(NC(=S)NCCc2ccc(F)cc2)c1,train,8,0,1,174867 +pos,POS-C024714,Cc1ccc(C)c(NC(=S)NNC(=O)c2csc(C)c2C)c1,train,10,0,2,463008 +pos,POS-C024716,Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC3=NS(=O)(=O)c4ccccc43)cc2)c1,train,8,0,1,486045 +pos,POS-C024718,Cc1ccc(C)c(Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c1,train,6,0,1,269568 +pos,POS-C024719,Cc1ccc(C)c(Nc2ncnc(C3CCOCC3)c2F)c1,train,7,0,1,179213 +pos,POS-C024721,Cc1ccc(C)c(OCC(=O)N2CC[C@H]3CC[C@]32c2nnc(C(C)C)o2)c1,train,16,0,1,322972 +pos,POS-C024723,Cc1ccc(C)c(OCC(=O)NC2CCCCC2NC(=O)COc2cc(C)ccc2C)c1,train,5,0,1,551601 +pos,POS-C024725,Cc1ccc(C)c(OCC(=O)NNC(=S)Nc2ccccc2)c1,train,5,0,1,524086 +pos,POS-C024726,Cc1ccc(C)c(OCCCCCN2CCN(C)CC2)c1C,train,8,0,1,272854 +pos,POS-C024728,Cc1ccc(C)c(OCc2ccc(C(=O)Nc3ccncc3)o2)c1,train,8,0,1,246370 +pos,POS-C024729,Cc1ccc(C)c(OCc2nc(C3(N)CCCC3)no2)c1,train,8,0,1,145347 +pos,POS-C024732,Cc1ccc(C)c(S(=O)(=O)N(C)C(C)c2cccnc2)c1,train,8,0,1,142212 +pos,POS-C024733,Cc1ccc(C)c(S(=O)(=O)N(C)Cc2c(C)nn(C)c2C)c1,train,16,0,2,150459 +pos,POS-C024735,Cc1ccc(C)c(S(=O)(=O)N2CC(Oc3ccncc3)C2)c1,train,8,0,1,135020 +pos,POS-C024736,Cc1ccc(C)c(S(=O)(=O)N2CC(S(=O)(=O)CC(C)C)C2)c1,train,5,0,1,113342 +pos,POS-C024737,Cc1ccc(C)c(S(=O)(=O)N2CC(c3nc4ccccc4[nH]3)C2)c1,train,5,0,1,213487 +pos,POS-C024739,Cc1ccc(C)c(S(=O)(=O)N2CCC(n3cc(C4CC4)nn3)C2)c1,train,8,0,1,188258 +pos,POS-C024740,Cc1ccc(C)c(S(=O)(=O)N2CCCC(Oc3cc(C)nc(C)n3)C2)c1,train,8,0,1,535882 +pos,POS-C024741,Cc1ccc(C)c(S(=O)(=O)N2CCCC2CCC(=O)O)c1,train,5,0,1,109594 +pos,POS-C024742,Cc1ccc(C)c(S(=O)(=O)N2CCCC2CNC(=O)c2c(F)cccc2F)c1,train,8,0,1,286280 +pos,POS-C024744,Cc1ccc(C)c(S(=O)(=O)NC2CCCC(OC(=O)Nc3ccccc3)C2)c1,train,5,0,1,488228 +pos,POS-C024746,Cc1ccc(C)c(S(=O)(=O)NCC(=O)NCCc2ccccc2)c1,train,8,0,1,224723 +pos,POS-C024747,Cc1ccc(C)c(S(=O)(=O)NCC(Cc2ccccn2)C(=O)O)c1,train,8,0,1,180382 +pos,POS-C024748,Cc1ccc(C)c(S(=O)(=O)NCC2(N3CCOCC3)CCC2)c1,train,7,0,1,471540 +pos,POS-C024750,Cc1ccc(C)c(S(=O)(=O)NCCn2ncccc2=O)c1,train,8,0,1,69267 +pos,POS-C024751,Cc1ccc(C)c(S(=O)(=O)NCc2ccc(-c3ccco3)nc2)c1,train,7,0,1,210665 +pos,POS-C024752,Cc1ccc(C)c(S(=O)(=O)Nc2ccc3c(c2)CCCN3C(=O)c2ccccc2)c1,train,8,0,1,365440 +pos,POS-C024753,Cc1ccc(C)c(S(=O)(=O)Nc2cnn(CC3CCOCC3)c2)c1,train,8,0,1,190471 +pos,POS-C024754,Cc1ccc(C)c2c(C)c(C(=O)N3C[C@@H](N)[C@H](c4ccccc4)C3)oc12,train,8,0,1,337406 +pos,POS-C024756,Cc1ccc(C)c2sc(N(CCCN3CCOCC3)C(=O)c3ccc(F)cc3F)nc12,train,8,0,1,547140 +pos,POS-C024757,Cc1ccc(C)c2sc(N(Cc3ccco3)C(=O)c3cccc(S(C)(=O)=O)c3)nc12,train,4,0,1,331711 +pos,POS-C024758,Cc1ccc(C)c2sc(N3CC(OC(=O)c4c(F)cccc4F)C3)nc12,train,5,0,1,532738 +pos,POS-C024759,Cc1ccc(C)c2sc(N3CC(OC(=O)c4cn(C)nn4)C3)nc12,train,16,0,2,517520 +pos,POS-C024760,Cc1ccc(C)c2sc(N3CCN(C(=O)C(C)(C)C)CC3)nc12,train,8,0,1,233424 +pos,POS-C024762,Cc1ccc(C)c2sc(OC3CCN(C(=O)Cn4c(=O)oc5ccccc54)CC3)nc12,train,5,0,1,352432 +pos,POS-C024764,Cc1ccc(C)n1-c1ccsc1C(=O)O,train,13,0,1,11921 +pos,POS-C024767,Cc1ccc(C)n1-n1c(C)nc2sc3c(c2c1=O)CCCC3,train,5,0,1,176652 +pos,POS-C024768,Cc1ccc(C)n1CC(=O)Nc1ccc(Cn2cncn2)cc1,train,5,0,1,177014 +pos,POS-C024770,Cc1ccc(C)n1CCC(=O)Nc1ccc2c(c1)nc(CO)n2C,train,5,0,1,225518 +pos,POS-C024773,Cc1ccc(C2(CNc3nc4[nH]ncc4c(=O)[nH]3)CCCC2)c(C)c1,train,5,0,1,262798 +pos,POS-C024774,Cc1ccc(C2(COC(=O)C(C)C)CO2)c(OC(=O)C(C)C)c1,train,5,0,1,476701 +pos,POS-C024775,Cc1ccc(C23CC4CC(CC(C(=O)N5CCC6(CC5)NC(=O)N(C)C6=O)(C4)C2)C3)cc1C,train,5,0,1,395595 +pos,POS-C024776,Cc1ccc(C2=NN(C(=O)CNCCO)C(c3cccs3)C2)cc1,train,8,0,1,220948 +pos,POS-C024777,Cc1ccc(C2=NN(C(=O)c3ccccc3C)C(c3ccco3)C2)cc1,train,8,0,1,331503 +pos,POS-C024778,Cc1ccc(C2=N[C@@H](c3ccccc3)CO2)c(O)c1,train,8,0,1,125007 +pos,POS-C024779,Cc1ccc(C2=Nc3ccc(Cl)cc3OC2)cc1,train,8,0,1,83457 +pos,POS-C024780,Cc1ccc(C2=Nn3c(nnc3C(F)(F)F)SC2)c(C)c1,train,5,0,1,36824 +pos,POS-C024785,Cc1ccc(C2CC(=O)N(c3ccc(C(C)C)cc3)C(=O)C2)cc1,train,5,0,1,316492 +pos,POS-C024786,Cc1ccc(C2CC(C(F)(F)F)n3nc(C(=O)N(C)Cc4c(C)nn(C)c4C)cc3N2)cc1,train,8,0,1,547401 +pos,POS-C024787,Cc1ccc(C2CC(c3cccc(C)c3)n3nc(N)nc3N2)cc1,train,5,0,1,534483 +pos,POS-C024790,Cc1ccc(C2CC2C(=O)NNC(=S)Nc2ccc(F)c(Cl)c2)cc1,train,5,0,1,205626 +pos,POS-C024791,Cc1ccc(C2CCCCN2C(=O)Cc2ccn(C)n2)cc1,train,8,0,1,227290 +pos,POS-C024792,Cc1ccc(C2CCN(C(=O)Nc3nc(C)n(C)n3)C2)c(C)c1,train,5,0,1,190887 +pos,POS-C024793,Cc1ccc(C2CCN(c3nnc(C(C)NS(C)(=O)=O)n3C)C2)cc1,train,5,0,1,471230 +pos,POS-C024794,Cc1ccc(C2CN(c3ncnc4cnccc34)CCO2)cc1,train,16,0,2,211358 +pos,POS-C024797,Cc1ccc(C2Nc3ccccc3-n3c(-c4ccccc4)c4c(=O)n(C)c(=O)n(C)c4c32)o1,train,5,0,1,383712 +pos,POS-C024798,Cc1ccc(C2Nc3ccccc3C(=O)N2c2ccccc2)s1,train,8,0,1,241847 +pos,POS-C024799,Cc1ccc(C2Nc3ccccc3NC3=C2C(=O)OC(C)C3)cc1,train,8,0,1,282327 +pos,POS-C024800,Cc1ccc(CC(=O)N(C)CC2(O)CCCC2)cn1,train,8,0,1,110137 +pos,POS-C024801,Cc1ccc(CC(=O)N2CCC(NC(=O)c3ccccc3)CC2)cn1,train,8,0,1,289433 +pos,POS-C024802,Cc1ccc(CC(=O)N2CCC3(CC2)CC3C(=O)O)o1,train,5,0,1,104816 +pos,POS-C024803,Cc1ccc(CC(=O)N2CCCC(COc3ncc(C)cn3)C2)cc1,train,8,0,1,294992 +pos,POS-C024805,Cc1ccc(CC(=O)N2CCN(C(=O)C3CC3C(=O)O)CC2)cc1,train,5,0,1,224801 +pos,POS-C024806,Cc1ccc(CC(=O)N2CCN(C(=O)Nc3cc(C)nn3C)CC2)cc1,train,8,0,1,267672 +pos,POS-C024807,Cc1ccc(CC(=O)N2CCN(C(=O)c3ccc(F)cc3F)CC2)cc1,train,8,0,1,281609 +pos,POS-C024808,Cc1ccc(CC(=O)N2CCN(CC(=O)Nc3nc4c(s3)CCC4)CC2)cc1,train,8,0,1,321920 +pos,POS-C024811,Cc1ccc(CC(=O)NC2CCCN(c3nc(C)cc(=O)[nH]3)C2)cc1,train,8,0,1,264998 +pos,POS-C024813,Cc1ccc(CC(=O)Nc2cc(-c3ccc(C)s3)no2)cc1,train,8,0,1,164614 +pos,POS-C024814,Cc1ccc(CC(=O)Nc2ccc3sc(C)nc3c2)c(C)c1,train,8,0,1,211152 +pos,POS-C024815,Cc1ccc(CC(=O)Nc2cccc(-n3ccc(C(=O)O)n3)c2)o1,train,21,0,1,522316 +pos,POS-C024816,Cc1ccc(CC(=O)Nc2cccc(N3CCCS3(=O)=O)c2)cn1,train,8,0,1,175963 +pos,POS-C024817,Cc1ccc(CC(=O)Nc2nc(-c3cccs3)cs2)c(C)c1,train,8,0,1,165010 +pos,POS-C024818,Cc1ccc(CC(=O)Nc2nc3c(s2)C(=O)CC(C)(C)C3)c(C)c1,train,16,0,2,534724 +pos,POS-C024820,Cc1ccc(CC(=O)OCCNC(=O)c2ccc3ccccc3n2)cc1,train,8,0,1,308672 +pos,POS-C024821,Cc1ccc(CC(N)C(=O)O)cc1,train,8,0,1,3685 +pos,POS-C024823,Cc1ccc(CC(NC(=O)c2n[nH]c3c2CCC3)c2ccccn2)cc1,train,5,0,1,313446 +pos,POS-C024828,Cc1ccc(CCC(=O)NC2CCCCNC2=O)c(C)c1,train,5,0,1,470922 +pos,POS-C024829,Cc1ccc(CCC(=O)NCc2ccnc(-c3cccs3)c2)cc1F,train,5,0,1,538023 +pos,POS-C024832,Cc1ccc(CCc2nc(-c3cc4c([nH]c3=O)CCOC4)no2)s1,train,5,0,1,167908 +pos,POS-C024833,Cc1ccc(CN(C(=O)[C@H]2OCCO[C@H]2C)c2ccc(F)cc2)o1,train,5,0,1,216953 +pos,POS-C024834,Cc1ccc(CN(C)C(=O)Nc2cc(C3CCCO3)nn2C)s1,train,8,0,1,149228 +pos,POS-C024835,Cc1ccc(CN(C)C(=O)c2c(-c3cccs3)noc2C)o1,train,5,0,1,127198 +pos,POS-C024837,Cc1ccc(CN(Cc2cc(=O)n3nc(C(C)C)sc3n2)CC(C)C)cc1,train,8,0,1,488674 +pos,POS-C024838,Cc1ccc(CN(Cc2ccc(-c3ccccc3S(=O)(=O)NC#N)cc2)C(=O)c2ccccc2Cl)cc1,train,5,0,1,401670 +pos,POS-C024839,Cc1ccc(CN2C(=O)CCC2C(=O)N2CCCC2CC(C)O)cc1,train,8,0,1,298826 +pos,POS-C024841,Cc1ccc(CN2CC(C(=O)N3CCNC(=O)C3(C)C)CC2=O)cc1,train,5,0,1,267054 +pos,POS-C024842,Cc1ccc(CN2CC(C(=O)NC3CCCCCC3)CC2=O)cc1,train,8,0,1,540576 +pos,POS-C024845,Cc1ccc(CN2CCNCC2)cc1NC(=O)CNc1ccc(F)c(F)c1,train,8,0,1,291816 +pos,POS-C024846,Cc1ccc(CN2CCc3[nH]c4ccccc4c(=O)c3C2)cc1,train,8,0,1,282138 +pos,POS-C024847,Cc1ccc(CN2CCc3ncn(CC(=O)NCc4ccc(F)cc4F)c(=O)c3C2)cc1,train,8,0,1,365205 +pos,POS-C024848,Cc1ccc(CNC(=O)C(C)Oc2ccc(Cl)cc2C)cc1,train,5,0,1,216324 +pos,POS-C024849,Cc1ccc(CNC(=O)C2(C(C)C)COC2)cc1S(C)(=O)=O,train,5,0,1,152070 +pos,POS-C024851,Cc1ccc(CNC(=O)C2(C)CCN(C(=O)Nc3ccc(C)c(F)c3)CC2)cc1,train,5,0,1,357531 +pos,POS-C024852,Cc1ccc(CNC(=O)C2CCN(C(=O)N(C)C)CC2)s1,train,5,0,1,514979 +pos,POS-C024854,Cc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3cc(-c4noc(C5CC5)n4)sc3C)CC2)o1,train,8,0,1,341293 +pos,POS-C024855,Cc1ccc(CNC(=O)C2CCN(c3cnc4nccnc4c3)CC2)o1,train,5,0,1,257269 +pos,POS-C024856,Cc1ccc(CNC(=O)CC(c2ccccc2)c2ccccc2)cc1,train,8,0,1,492173 +pos,POS-C024857,Cc1ccc(CNC(=O)CCC2CCCN(C(=O)Nc3ccc(Cl)cc3)C2)o1,train,5,0,1,321281 +pos,POS-C024859,Cc1ccc(CNC(=O)CCc2conc2-c2ccc(F)cc2)o1,train,5,0,1,206378 +pos,POS-C024860,Cc1ccc(CNC(=O)CCc2nnc3c4cc(-c5ccc(C)c(C)c5)nn4ccn23)o1,train,12,0,2,493752 +pos,POS-C024861,Cc1ccc(CNC(=O)CN(Cc2ccccc2)S(C)(=O)=O)cc1,train,5,0,1,224705 +pos,POS-C024862,Cc1ccc(CNC(=O)CN2C(=O)NC3(CCCCC3C)C2=O)cc1,train,8,0,1,267224 +pos,POS-C024867,Cc1ccc(CNC(=O)CN2CCOC(C(=O)N3CCOCC3)C2)cc1,train,8,0,1,270262 +pos,POS-C024868,Cc1ccc(CNC(=O)COc2cc(=O)n3cccc(C)c3n2)cc1,train,8,0,1,533718 +pos,POS-C024869,Cc1ccc(CNC(=O)COc2cccc3ccccc23)cc1,train,5,0,1,482223 +pos,POS-C024870,Cc1ccc(CNC(=O)CSc2ccc(-c3ccncc3)nn2)cc1,train,5,0,1,247341 +pos,POS-C024874,Cc1ccc(CNC(=O)NCC(C)(C)C)c(-n2cc(Cl)cn2)n1,train,8,0,1,147796 +pos,POS-C024875,Cc1ccc(CNC(=O)[C@H]2CCO[C@@H]2c2ccncc2)cc1F,train,8,0,1,213080 +pos,POS-C024876,Cc1ccc(CNC(=O)[C@H]2OCC[C@H]2Cn2cccn2)cc1F,train,8,0,1,179292 +pos,POS-C024877,Cc1ccc(CNC(=O)c2c(C)sc3ncnc(N4CCCCC4)c23)cc1,train,6,0,1,318764 +pos,POS-C024879,Cc1ccc(CNC(=O)c2cc3c(s2)N(C)CCC3)cc1,train,8,0,1,469184 +pos,POS-C024880,Cc1ccc(CNC(=O)c2cc3sc(Cl)cc3n2C)cc1,train,5,0,1,122631 +pos,POS-C024881,Cc1ccc(CNC(=O)c2ccc(-c3ccccc3)cc2)cc1,train,5,0,1,307561 +pos,POS-C024883,Cc1ccc(CNC(=O)c2ccc(-n3ccnc3SCC(=O)NC(C)(C)C)cc2)cc1,train,8,0,1,368921 +pos,POS-C024884,Cc1ccc(CNC(=O)c2ccc(COc3ccc(F)cc3)o2)cc1,train,8,0,1,537666 +pos,POS-C024886,Cc1ccc(CNC(=O)c2coc3c2C(=O)NCC(C)(C)C3)cc1F,train,8,0,1,255295 +pos,POS-C024887,Cc1ccc(CNC(=O)c2nc(N3CCSCC3)c3cnn(C)c3n2)o1,train,7,0,1,469629 +pos,POS-C024888,Cc1ccc(CNC(=O)c2nn(C)c3ccc(F)cc23)n1C,train,5,0,1,517259 +pos,POS-C024889,Cc1ccc(CNCC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)nc1,train,5,0,1,286009 +pos,POS-C024890,Cc1ccc(CNCc2cccc(Oc3ncccn3)c2)cc1,train,8,0,1,479159 +pos,POS-C024891,Cc1ccc(CNS(=O)(=O)c2c(C)nc3sc(C)nn23)o1,train,16,0,1,27073 +pos,POS-C024893,Cc1ccc(CNS(=O)(=O)c2ccc(-c3n[nH]c(C)c3C)o2)o1,train,5,0,1,458405 +pos,POS-C024894,Cc1ccc(CNS(=O)(=O)c2ccc3c(c2)C(=O)N(C)c2ncccc2O3)cc1C,train,5,0,1,332922 +pos,POS-C024895,Cc1ccc(CNc2cccc(NC(=O)CC(C)C)c2)s1,train,5,0,1,470019 +pos,POS-C024897,Cc1ccc(CNc2nc3ccc(F)cc3n2C)nc1C,train,8,0,1,130579 +pos,POS-C024898,Cc1ccc(CNc2nccc(C(C)(C)C)n2)c(N2CCCC2)n1,train,8,0,1,270458 +pos,POS-C024899,Cc1ccc(CNc2ncnc3ccc(-c4ccc(CO)o4)cc23)o1,train,8,0,1,243704 +pos,POS-C024900,Cc1ccc(CNc2nnc(N3CCOCC3)c3ccccc23)cc1,train,8,0,1,539501 +pos,POS-C024901,Cc1ccc(CNn2cnnc2SCC(=O)NC(C)(C)C)cc1,train,13,0,1,151766 +pos,POS-C024904,Cc1ccc(COc2cccc(/C=N/NS(=O)(=O)c3ccc(C)cc3)c2)cc1,train,8,0,1,334127 +pos,POS-C024905,Cc1ccc(COc2ccccc2CNCCN2CCOCC2)cc1,train,8,0,1,488564 +pos,POS-C024908,Cc1ccc(CSCC(=O)N/N=C/c2sccc2C)cc1,train,13,0,2,135364 +pos,POS-C024909,Cc1ccc(CSCCNC(=O)CN2C(=O)c3cccc4cccc2c34)cc1,train,5,0,1,546967 +pos,POS-C024911,Cc1ccc(CSc2nc3[nH]c(O)cc(=O)c3s2)cc1,train,8,0,1,58078 +pos,POS-C024912,Cc1ccc(CSc2nc3cc(-c4ccc(F)cc4)sc3c(=O)n2N)cc1,train,5,0,1,537171 +pos,POS-C024913,Cc1ccc(CSc2nnc(-c3ccc(N)cc3)n2C)cc1,train,8,0,1,468190 +pos,POS-C024914,Cc1ccc(Cc2cc3c(=O)n([C@H]4CCCC[C@@H]4O)cnc3c3ccccc23)cn1,train,8,0,1,376632 +pos,POS-C024915,Cc1ccc(Cc2ccccn2)cc1NC(=O)C1(C(=O)O)CC1,train,8,0,1,210133 +pos,POS-C024916,Cc1ccc(Cc2ccccn2)cc1NC(=O)N1CCOC2(CCC2)C1,train,8,0,1,319876 +pos,POS-C024917,Cc1ccc(Cc2ccccn2)cc1NC(=O)c1cncc(N2CCOCC2)c1,train,6,0,1,353688 +pos,POS-C024918,Cc1ccc(Cc2n[nH]c(N(C)c3ccccc3)nc2=O)cc1,train,8,0,1,211488 +pos,POS-C024919,Cc1ccc(Cc2n[nH]c(Nc3ccccc3F)nc2=O)cc1,train,5,0,1,162007 +pos,POS-C024920,Cc1ccc(Cc2nc(-c3ccnc(N4CCOCC4)c3)no2)cc1,train,5,0,1,254047 +pos,POS-C024921,Cc1ccc(Cc2nc(C(=O)NC3CCOC4(CCCC4)C3)cs2)cc1,train,5,0,1,321594 +pos,POS-C024922,Cc1ccc(Cc2nn3c(C4CCN(C)CC4)nnc3s2)cc1C,train,5,0,1,229590 +pos,POS-C024923,Cc1ccc(Cc2nnn(CC(=O)N3CCCC(C(F)(F)F)C3)n2)cc1,train,7,0,1,179058 +pos,POS-C024925,Cc1ccc(Cl)c(Nc2ccccc2C(=O)O)c1Cl,train,3,0,1,56159 +pos,POS-C024926,Cc1ccc(Cl)c(OCC(O)CN2CCn3cncc3C2)c1,train,8,0,1,141279 +pos,POS-C024928,Cc1ccc(Cl)c(S(=O)(=O)NC(=O)C(C)C)c1Cl,train,5,0,1,14018 +pos,POS-C024929,Cc1ccc(Cl)c2c1NC(=O)C2(O)CC(=O)c1ccco1,train,5,0,1,512089 +pos,POS-C024933,Cc1ccc(Cl)cc1C(=O)N1CCN(C(=O)c2ccccc2)CC1,train,8,0,1,248176 +pos,POS-C024934,Cc1ccc(Cl)cc1N1CC(C(=O)O)CC1=O,train,8,0,1,449308 +pos,POS-C024935,Cc1ccc(Cl)cc1N1CCC(CNC(=O)c2c(C)nn3cccnc23)C1,train,5,0,1,286153 +pos,POS-C024936,Cc1ccc(Cl)cc1N1CCC(CNC(=O)c2c[nH]c3ncccc23)C1,train,5,0,1,284139 +pos,POS-C024937,Cc1ccc(Cl)cc1N1CCC(CNC(=O)c2nc(S(C)(=O)=O)n3ccccc23)C1,train,8,0,1,315127 +pos,POS-C024938,Cc1ccc(Cl)cc1N1CCN(C(=O)CCc2ccc(S(=O)(=O)NCC(C)C)cc2)CC1,train,5,0,1,371248 +pos,POS-C024942,Cc1ccc(Cl)cc1N1CCN(Cc2nc(C(C)C)no2)CC1,train,8,0,1,189432 +pos,POS-C024943,Cc1ccc(Cl)cc1N1CCN(Cc2nncn2C)CC1,train,8,0,1,105285 +pos,POS-C024944,Cc1ccc(Cl)cc1N1CCN(S(=O)(=O)CCN2C(=O)CCCC2=O)CC1,train,5,0,1,476009 +pos,POS-C024945,Cc1ccc(Cl)cc1N1CCN(c2nccn3nccc23)CC1,train,5,0,1,170338 +pos,POS-C024946,Cc1ccc(Cl)cc1NC(=O)CN(C)S(=O)(=O)c1c[nH]c(C(=O)N2CCCC2)c1,train,5,0,1,535093 +pos,POS-C024947,Cc1ccc(Cl)cc1NC(=O)Cn1cnc2nc(N3CCCCC3)sc2c1=O,train,5,0,1,533881 +pos,POS-C024948,Cc1ccc(Cl)cc1NC(=O)N1CCC(CC(=O)N2CCCC2)CC1,train,5,0,1,268131 +pos,POS-C024949,Cc1ccc(Cl)cc1NC(=O)c1cc(S(=O)(=O)N2CCCC2)c(C)o1,train,5,0,1,468389 +pos,POS-C024950,Cc1ccc(Cl)cc1NC(=O)c1cc2ccc(O)cc2oc1=O,train,10,0,2,156620 +pos,POS-C024951,Cc1ccc(Cl)cc1NC(=O)c1cc2n(n1)CCN(C)S2(=O)=O,train,4,0,1,63234 +pos,POS-C024952,Cc1ccc(Cl)cc1NC(=O)c1ccc(OC(F)F)cc1,train,5,0,1,83149 +pos,POS-C024953,Cc1ccc(Cl)cc1NC(=O)c1ccc(OC2CCOCC2)nc1,train,5,0,1,212551 +pos,POS-C024956,Cc1ccc(Cl)cc1NC(=O)c1nnn(Cc2cccc(Br)c2)c1N,train,5,0,1,160863 +pos,POS-C024957,Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc2onc(C(=O)N3CCCC3)c2c1,train,5,0,1,478387 +pos,POS-C024959,Cc1ccc(Cl)cc1S(=O)(=O)N1CC(n2cc(-c3ccccc3)nn2)C1,train,8,0,1,205901 +pos,POS-C024960,Cc1ccc(Cl)cc1S(=O)(=O)N1CCC(n2ccnn2)C1,train,8,0,1,507491 +pos,POS-C024961,Cc1ccc(Cl)cc1S(=O)(=O)N1CCCC(CCC(=O)O)C1,train,5,0,1,105377 +pos,POS-C024962,Cc1ccc(Cl)cc1S(=O)(=O)N1Cc2cccnc2C1,train,5,0,1,58837 +pos,POS-C024963,Cc1ccc(Cl)cc1S(=O)(=O)NC1CCN(Cc2ccsc2)C1,train,8,0,1,136791 +pos,POS-C024964,Cc1ccc(Cl)cc1S(=O)(=O)NCCc1ncn[nH]1,train,5,0,1,14105 +pos,POS-C024965,Cc1ccc(Cn2c(=O)n(CCC(C)C)c(=O)c3cccnc32)cc1,train,5,0,1,289649 +pos,POS-C024966,Cc1ccc(Cn2c(CO)cnc2SCc2ccccc2F)cc1,train,5,0,1,248818 +pos,POS-C024967,Cc1ccc(Cn2cc(-c3ccncc3)cc2C(=O)N2CCN(C3CCCCC3)CC2)cc1,train,5,0,1,399754 +pos,POS-C024968,Cc1ccc(Cn2cc(CN3CCN(c4ccccc4)CC3)nn2)o1,train,8,0,1,262764 +pos,POS-C024969,Cc1ccc(Cn2cccc(C(=O)Nc3nccs3)c2=O)cc1,train,8,0,1,162290 +pos,POS-C024971,Cc1ccc(Cn2nc(Br)nc2Sc2ccccc2N)cc1,train,8,0,1,516187 +pos,POS-C024972,Cc1ccc(Cn2nc(C(=O)NC(C)c3ccccc3)ccc2=O)cc1,train,5,0,1,311128 +pos,POS-C024973,Cc1ccc(Cn2nc(C(=O)N[C@@H]3C(C)(C)[C@@H]4CC[C@@]3(C)C4)cc2-c2ccc(Cl)c(C)c2)cc1,train,8,0,1,403152 +pos,POS-C024974,Cc1ccc(Cn2nc(CCCc3ccc(OC(C)(C)C(=O)O)cc3)[nH]c2=O)cc1,train,5,0,1,356843 +pos,POS-C024975,Cc1ccc(F)c(C(=O)NC2(C(=O)O)CC2)c1,train,8,0,1,23836 +pos,POS-C024977,Cc1ccc(F)c(CNc2cnc3n[nH]c(C)c3c2)c1,train,8,0,1,457062 +pos,POS-C024979,Cc1ccc(F)c(NC(=O)Cn2cc(-c3nnc(C)o3)ccc2=O)c1,train,5,0,1,162067 +pos,POS-C024980,Cc1ccc(F)c(NC(=O)Nc2ccc(-c3cccc4[nH]nc(N)c34)cc2)c1,train,8,0,1,541330 +pos,POS-C024982,Cc1ccc(F)cc1-n1nnc(C(=O)NCc2ccccc2F)c1C,train,8,0,1,203494 +pos,POS-C024984,Cc1ccc(F)cc1C(=O)NC1CCC(C(=O)O)C1,train,8,0,1,66228 +pos,POS-C024985,Cc1ccc(F)cc1C(=O)NCc1ccc(-n2ccnc2)c(F)c1,train,6,0,1,471983 +pos,POS-C024986,Cc1ccc(F)cc1C(=O)Nc1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)c(Cl)c1,train,8,0,1,390681 +pos,POS-C024987,Cc1ccc(F)cc1C1(c2noc(C3CCc4cnn(C)c4C3)n2)CC1,train,8,0,1,284520 +pos,POS-C024989,Cc1ccc(F)cc1NC(=O)C(C)n1nc2c(cc1=O)CCC2,train,5,0,1,171003 +pos,POS-C024990,Cc1ccc(F)cc1NC(=O)C1CCCN1C(=O)Cc1ccccc1,train,5,0,1,284419 +pos,POS-C024991,Cc1ccc(F)cc1NC(=O)c1ccc2c(c1)ncn2C,train,7,0,1,120713 +pos,POS-C024992,Cc1ccc(N(C(=O)Nc2ccccc2)C2=NCCC2)cc1Cl,train,5,0,1,529018 +pos,POS-C024993,Cc1ccc(N(C(=O)Nc2ccccc2C)C2=NCCC2)cc1C,train,5,0,1,289344 +pos,POS-C024994,Cc1ccc(N(C)C(=O)N2CCN(C(=O)N(C)c3ccc(C)cc3)CC2)cc1,train,5,0,1,343327 +pos,POS-C024995,Cc1ccc(N(C)C(=O)N2CCN(c3ccccn3)CC2)cc1,train,8,0,1,475597 +pos,POS-C024996,Cc1ccc(N(C)C(=O)c2cc(C)n3nc(-c4ccccn4)cc3n2)cc1,train,5,0,1,307459 +pos,POS-C024997,Cc1ccc(N(C)C(=O)c2cnn(-c3ccccc3)c2C)c(C)c1,train,8,0,1,538989 +pos,POS-C024998,Cc1ccc(N(C)S(=O)(=O)c2cc(-c3[nH]ncc3C(=O)N3CCCCC3)oc2C)cc1,train,8,0,1,546025 +pos,POS-C024999,Cc1ccc(N(CC(=O)NC2CCCCC2)S(=O)(=O)c2ccc(Cl)cc2)cc1C,train,6,0,1,341815 +pos,POS-C025000,Cc1ccc(N(CC(=O)NCC2CCCO2)S(C)(=O)=O)cc1C,train,8,0,1,464572 +pos,POS-C025001,Cc1ccc(N(CC(=O)NCc2ccncc2)S(C)(=O)=O)cc1,train,8,0,1,138981 +pos,POS-C025002,Cc1ccc(N(CC2=NCCN2)c2cccc(O)c2)cc1,train,16,0,1,175246 +pos,POS-C025003,Cc1ccc(N(Cc2ccc(C(=O)NCc3ccco3)cc2)S(C)(=O)=O)cc1C,train,5,0,1,545441 +pos,POS-C025004,Cc1ccc(N(Cc2ccccc2)C(=O)c2ccncc2)cc1,train,8,0,1,277801 +pos,POS-C025005,Cc1ccc(N(Cc2ccccc2OC(=O)c2cccnc2)C2=NS(=O)(=O)c3ccccc32)cc1,train,8,0,1,390737 +pos,POS-C025006,Cc1ccc(N)cc1C(=O)N[C@H](C)c1cccc2ccccc12,train,8,0,1,282086 +pos,POS-C025007,Cc1ccc(N2C(=O)C3N=NN(Cc4ccc(Cl)cc4)C3C2=O)cc1C,train,5,0,1,532942 +pos,POS-C025008,Cc1ccc(N2C(=O)CC(N3CCc4ccccc4C3)C2=O)cc1C,train,8,0,1,313074 +pos,POS-C025009,Cc1ccc(N2C(=O)CC(NCC(C)c3ccccc3)C2=O)cc1,train,8,0,1,287085 +pos,POS-C025010,Cc1ccc(N2C(=O)CC(NCCN3CCOCC3)C2=O)cc1,train,8,0,1,190274 +pos,POS-C025011,Cc1ccc(N2C(=O)CC(NCCc3ccc(Cl)cc3)C2=O)cc1,train,5,0,1,248250 +pos,POS-C025012,Cc1ccc(N2C(=O)CCSC23C(=O)Nc2ccccc23)cc1,train,13,0,1,203920 +pos,POS-C025014,Cc1ccc(N2C(=O)N(Cc3ccccc3F)S(=O)(=O)c3cccnc32)cc1,train,5,0,1,275307 +pos,POS-C025015,Cc1ccc(N2C(=O)N(c3cccc(C)c3C)C3CS(=O)(=O)CC32)cc1,train,5,0,1,287164 +pos,POS-C025017,Cc1ccc(N2CC(C(=O)N3CCC(Oc4nccs4)C3)CC2=O)cc1C,train,5,0,1,289846 +pos,POS-C025018,Cc1ccc(N2CC(C(=O)N3CCC(c4nnc(C(F)(F)F)o4)CC3)CC2=O)cc1C,train,8,0,1,315293 +pos,POS-C025020,Cc1ccc(N2CC(C(=O)NC(C)c3ccccc3)CC2=O)cc1,train,5,0,1,286986 +pos,POS-C025022,Cc1ccc(N2CC(C(=O)NCc3cc(-c4ccc(F)cc4F)on3)CC2=O)cc1,train,5,0,1,330098 +pos,POS-C025023,Cc1ccc(N2CC(C(=O)NCc3ccco3)CC2=O)cc1Cl,train,10,0,2,166267 +pos,POS-C025024,Cc1ccc(N2CC(C(=O)Nc3c4c(nn3C)CCC4)CC2=O)cc1,train,8,0,1,260085 +pos,POS-C025025,Cc1ccc(N2CC(C(=O)Nc3nccs3)CC2=O)c(C)c1,train,7,0,1,517459 +pos,POS-C025026,Cc1ccc(N2CC(C(=O)Nc3nncs3)CC2=O)cc1,train,5,0,1,61942 +pos,POS-C025027,Cc1ccc(N2CC(C(=O)O)CC2=O)c(F)c1,train,8,0,1,23878 +pos,POS-C025028,Cc1ccc(N2CC(C(=O)O)CC2=O)cc1C,train,9,0,1,44372 +pos,POS-C025030,Cc1ccc(N2CC(C(=O)O)CCC2=O)cc1C,train,8,0,1,70127 +pos,POS-C025031,Cc1ccc(N2CC(C(=O)Oc3cc(C)ccc3C)CC2=O)c(C)c1,train,8,0,1,316562 +pos,POS-C025033,Cc1ccc(N2CC(CNC(=O)NCc3ccccc3)CC2=O)cc1,train,8,0,1,289654 +pos,POS-C025034,Cc1ccc(N2CC(CNC(=O)Nc3c(F)cccc3F)CC2=O)cc1,train,5,0,1,248558 +pos,POS-C025035,Cc1ccc(N2CC(CNC(=O)Nc3ccccc3C(F)(F)F)OC2=O)cc1,train,5,0,1,245222 +pos,POS-C025036,Cc1ccc(N2CC(CNC(=O)c3c(F)cccc3F)OC2=O)cc1,train,8,0,1,203406 +pos,POS-C025037,Cc1ccc(N2CC(CNS(=O)(=O)c3ccc4c(c3)CCCC4)CC2=O)cc1,train,8,0,1,340905 +pos,POS-C025038,Cc1ccc(N2CC(CNS(=O)(=O)c3cccc(C(F)(F)F)c3)CC2=O)cc1,train,8,0,1,478807 +pos,POS-C025039,Cc1ccc(N2CC(N(C)C(=O)CCc3ccc(F)c(C)c3)C2)nn1,train,8,0,1,261591 +pos,POS-C025040,Cc1ccc(N2CC(N(C)C(=O)COc3cccc4c3OC(C)(C)C4)C2)nn1,train,5,0,1,322044 +pos,POS-C025042,Cc1ccc(N2CC(N(C)C(=O)Cc3c[nH]c4ccccc34)C2)nn1,train,8,0,1,257034 +pos,POS-C025043,Cc1ccc(N2CC(N(C)C(=O)NC(c3ccccc3)c3ccccc3)C2)nn1,train,8,0,1,355068 +pos,POS-C025044,Cc1ccc(N2CC(N(C)C(=O)NC3CCCCC3)C2)nn1,train,8,0,1,153731 +pos,POS-C025045,Cc1ccc(N2CC(N(C)C(=O)NCc3ccc(Cl)cc3)C2)nn1,train,8,0,1,178718 +pos,POS-C025046,Cc1ccc(N2CC(N(C)C(=O)Nc3c(F)cccc3F)C2)nn1,train,8,0,1,130155 +pos,POS-C025048,Cc1ccc(N2CC(N(C)C(=O)c3ccc(=O)n(Cc4ccccc4)n3)C2)nn1,train,8,0,1,314234 +pos,POS-C025049,Cc1ccc(N2CC(N(C)C(=O)c3ccc(C#N)cc3)C2)nn1,train,8,0,1,523359 +pos,POS-C025054,Cc1ccc(N2CC(N(C)C(=O)c3sc(-c4ccccc4)nc3C)C2)nn1,train,8,0,1,285514 +pos,POS-C025055,Cc1ccc(N2CC(N(C)S(=O)(=O)CCc3ccccc3)C2)nn1,train,8,0,1,188336 +pos,POS-C025057,Cc1ccc(N2CC(N(C)c3nc4ccc(F)cc4o3)C2)nn1,train,8,0,1,126762 +pos,POS-C025058,Cc1ccc(N2CC(N(C)c3nc4ccccc4nc3C)C2)nn1,train,4,0,1,219660 +pos,POS-C025059,Cc1ccc(N2CC(N(C)c3nccc(C(F)(F)F)n3)C2)nn1,train,8,0,1,454082 +pos,POS-C025060,Cc1ccc(N2CC(NC(=O)C3CCCCC3)CC2=O)cc1,train,5,0,1,230686 +pos,POS-C025063,Cc1ccc(N2CC(NC(=O)NCc3ccccn3)CC2=O)cc1C,train,8,0,1,260109 +pos,POS-C025064,Cc1ccc(N2CC(NC(=O)Nc3cccc(C)n3)CC2=O)cc1,train,8,0,1,218741 +pos,POS-C025065,Cc1ccc(N2CC(c3nc(-c4cccs4)no3)CC2=O)cc1F,train,5,0,1,521958 +pos,POS-C025066,Cc1ccc(N2CC3CN(C(=O)C4CCOCC4)CC3C2)nn1,train,8,0,1,471040 +pos,POS-C025067,Cc1ccc(N2CC3CN(C(=O)CSC4CCCC4)CC3C2)nn1,train,8,0,1,531729 +pos,POS-C025068,Cc1ccc(N2CC3CN(C(=O)c4cc(C)on4)CC3C2)nn1,train,13,0,1,140050 +pos,POS-C025069,Cc1ccc(N2CC3CN(C(=O)c4ccccc4Cl)CC3C2)nn1,train,8,0,1,212677 +pos,POS-C025071,Cc1ccc(N2CC3CN(c4nc5ccccc5s4)CC3C2)nn1,train,5,0,1,529795 +pos,POS-C025072,Cc1ccc(N2CC3CN(c4ncc(Cl)cn4)CC3C2)nn1,train,6,0,1,95428 +pos,POS-C025073,Cc1ccc(N2CCC(C(=O)N3CCN(C4CC4)C(=O)C3)CC2)nc1,train,8,0,1,269019 +pos,POS-C025075,Cc1ccc(N2CCC(C(=O)O)CC2)nc1,train,8,0,1,29198 +pos,POS-C025077,Cc1ccc(N2CCC(NC(=O)NC3CCCC3)C2=O)cc1C,train,5,0,1,233024 +pos,POS-C025079,Cc1ccc(N2CCC(NC(=O)c3cc(F)cc(F)c3)C2=O)cc1C,train,8,0,1,245091 +pos,POS-C025080,Cc1ccc(N2CCC(NS(=O)(=O)c3cccc(F)c3)C2=O)cc1,train,13,0,1,166880 +pos,POS-C025081,Cc1ccc(N2CCCC(C(=O)Nc3ccc(F)cc3F)C2)nn1,train,8,0,1,170620 +pos,POS-C025082,Cc1ccc(N2CCCC(C(=O)O)C2)nc1,train,8,0,1,29211 +pos,POS-C025083,Cc1ccc(N2CCCC(NC(=O)NCc3cccc(F)c3)C2)nn1,train,8,0,1,224099 +pos,POS-C025085,Cc1ccc(N2CCCC(NC(=O)c3cccnc3N3CCOCC3)C2=O)cc1,train,7,0,1,341164 +pos,POS-C025087,Cc1ccc(N2CCCC2)c(C(=O)O)c1,train,8,0,1,28139 +pos,POS-C025088,Cc1ccc(N2CCCS2(=O)=O)cc1NC(=O)NC(c1ccccc1)c1ccccc1,train,8,0,1,493861 +pos,POS-C025089,Cc1ccc(N2CCCS2(=O)=O)cc1NC(=O)c1ccco1,train,5,0,1,93828 +pos,POS-C025090,Cc1ccc(N2CCN(C(=O)CCC(=O)Nc3ccc4[nH]c(=O)[nH]c4n3)CC2=O)cc1,train,8,0,1,314297 +pos,POS-C025091,Cc1ccc(N2CCN(C(=O)N(C)c3ccccc3)CC2)cc1Cl,train,8,0,1,534642 +pos,POS-C025094,Cc1ccc(N2CCN(C(=O)Nc3cc(F)cc(F)c3)CC2)nn1,train,16,0,2,130124 +pos,POS-C025095,Cc1ccc(N2CCN(C(=O)c3ccc(C)nc3)CC2=O)cc1,train,8,0,1,473685 +pos,POS-C025096,Cc1ccc(N2CCN(CC(=O)N3CCC(Oc4ccc(C)cn4)C3)C2=O)cc1,train,8,0,1,341213 +pos,POS-C025098,Cc1ccc(N2CCN(Cc3ccc(Cl)cc3Cl)CC2)nn1,train,8,0,1,133156 +pos,POS-C025099,Cc1ccc(N2CCN(Cc3nc4ccccc4[nH]3)CC2)cc1C,train,5,0,1,483997 +pos,POS-C025100,Cc1ccc(N2CCN(S(=O)(=O)c3cc(-c4cc(C)no4)cs3)CC2)c(C)c1,train,8,0,1,289864 +pos,POS-C025101,Cc1ccc(N2CCN(c3nc(C)cc(N4CCCC4)n3)CC2)nn1,train,8,0,1,234154 +pos,POS-C025102,Cc1ccc(N2CCOCC2)c(NC(=O)C2CCCCC2)c1,train,8,0,1,234751 +pos,POS-C025103,Cc1ccc(N2CCn3c(SCC(=O)N4CCN(c5ccccc5)CC4)nnc32)cc1,train,8,0,1,356479 +pos,POS-C025104,Cc1ccc(N2CCn3c(SCc4ccccn4)nnc32)cc1,train,5,0,1,169328 +pos,POS-C025105,Cc1ccc(N2CCn3c2nnc(C(=O)NCCCOC(C)C)c3=O)cc1,train,8,0,1,267716 +pos,POS-C025106,Cc1ccc(N2CN(CC(=O)NCCC3=CCCCC3)S(=O)(=O)c3cccnc32)cc1,train,8,0,1,357923 +pos,POS-C025107,Cc1ccc(N=C(C(=Nc2ccc(C)cc2)N2CCOCC2)N2CCOCC2)cc1,train,5,0,1,370240 +pos,POS-C025108,Cc1ccc(N=C2SC(CC(=O)O)C(=O)N2C2CCCCC2)cc1,train,8,0,1,224637 +pos,POS-C025110,Cc1ccc(NC(=O)C(=O)NC2CC(C)(C)NC(C)(C)C2)cc1,train,8,0,1,235840 +pos,POS-C025111,Cc1ccc(NC(=O)C(C)C)cc1C1CCN(Cc2ccc(Oc3ccc(F)c(F)c3)cc2)CC1,train,7,0,1,402775 +pos,POS-C025112,Cc1ccc(NC(=O)C(C)Nc2cnn(CC3CCCO3)c2)cc1C,train,7,0,1,269043 +pos,POS-C025113,Cc1ccc(NC(=O)C(C)Sc2nc3nc(C)cc(C)n3n2)cc1,train,8,0,1,177660 +pos,POS-C025114,Cc1ccc(NC(=O)C(C)Sc2nnc(C)n2-c2cccc(Cl)c2)cc1,train,5,0,1,248425 +pos,POS-C025115,Cc1ccc(NC(=O)C(C)n2nc(C(F)(F)F)ccc2=O)nc1,train,8,0,1,509415 +pos,POS-C025118,Cc1ccc(NC(=O)C23CCC(C)(C(=O)C2)C3(C)C)cc1Cl,train,5,0,1,223573 +pos,POS-C025122,Cc1ccc(NC(=O)C2CC(=O)N(c3ccc(C)cc3C)C2)c(C)c1,train,8,0,1,317617 +pos,POS-C025124,Cc1ccc(NC(=O)C2CC=CC2)cc1C(=O)O,train,8,0,1,64870 +pos,POS-C025125,Cc1ccc(NC(=O)C2CCC(C)(C(=O)O)C2(C)C)cc1C,train,5,0,1,477043 +pos,POS-C025126,Cc1ccc(NC(=O)C2CCC2)cc1C(=O)O,train,8,0,1,44422 +pos,POS-C025127,Cc1ccc(NC(=O)C2CCCN(C(=O)C3(c4ccccc4)CCC3)C2)nc1,train,8,0,1,492827 +pos,POS-C025128,Cc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3cnn(-c4ccccc4)c3)C2)nc1,train,8,0,1,316128 +pos,POS-C025129,Cc1ccc(NC(=O)C2CCCN(c3ccc(-n4cncn4)nn3)C2)c(Cl)c1,train,5,0,1,251381 +pos,POS-C025130,Cc1ccc(NC(=O)C2CCCN(c3ncnc4c3cnn4C)C2)nc1,train,8,0,1,222522 +pos,POS-C025133,Cc1ccc(NC(=O)CCC(=O)N/N=C/c2ccco2)c(C)c1,train,5,0,1,175745 +pos,POS-C025135,Cc1ccc(NC(=O)CCC(=O)NNC(=O)c2cccs2)cc1C,train,5,0,1,176149 +pos,POS-C025136,Cc1ccc(NC(=O)CCCC(=O)Nc2ccc(C)c(C)c2)cc1C,train,8,0,1,488109 +pos,POS-C025137,Cc1ccc(NC(=O)CCCC(=O)OCC(=O)c2ccccc2)cc1,train,5,0,1,285878 +pos,POS-C025138,Cc1ccc(NC(=O)CCCCCC(=O)Nc2ccccc2N)cc1,train,8,0,1,294889 +pos,POS-C025139,Cc1ccc(NC(=O)CCCCCCC(=O)Nc2ccccc2N)cc1,train,8,0,1,322872 +pos,POS-C025140,Cc1ccc(NC(=O)CCCOc2ccc(Cl)cc2Cl)nc1,train,8,0,1,516574 +pos,POS-C025142,Cc1ccc(NC(=O)CCc2c(C)[nH]c(=O)n(C)c2=O)cc1F,train,8,0,1,517716 +pos,POS-C025143,Cc1ccc(NC(=O)CCc2c(C)nc3nc[nH]n3c2=O)cc1,train,5,0,1,131692 +pos,POS-C025144,Cc1ccc(NC(=O)CCc2ccc3nc[nH]c3c2)cc1Cl,train,8,0,1,163325 +pos,POS-C025146,Cc1ccc(NC(=O)CN2CC(c3ccccc3)CC2=O)cc1C,train,5,0,1,287093 +pos,POS-C025147,Cc1ccc(NC(=O)CN2CCC(C(=O)O)CC2)c(C)c1,train,5,0,1,148348 +pos,POS-C025151,Cc1ccc(NC(=O)COc2ccc(Cl)cc2)cc1N1CCCCC1=O,train,8,0,1,538701 +pos,POS-C025153,Cc1ccc(NC(=O)CS(=O)(=O)c2cn(C)c3ccccc23)cc1,train,5,0,1,210561 +pos,POS-C025154,Cc1ccc(NC(=O)CSCC(=O)N2CCOCC2)cc1,train,8,0,1,459607 +pos,POS-C025155,Cc1ccc(NC(=O)CSCC(=O)Nc2ccccc2)c(C)c1,train,5,0,1,217255 +pos,POS-C025156,Cc1ccc(NC(=O)CSCc2nc3ccccc3[nH]2)cc1,train,8,0,1,168493 +pos,POS-C025159,Cc1ccc(NC(=O)CSc2nc(N)c3c4c(sc3n2)COC(C(C)C)C4)cc1,train,8,0,1,318285 +pos,POS-C025161,Cc1ccc(NC(=O)CSc2nccn(-c3ccc4c(c3)OCCO4)c2=O)c(C)c1,train,8,0,1,332927 +pos,POS-C025163,Cc1ccc(NC(=O)CSc2nnc(-c3ccccc3)n2C)cc1,train,8,0,1,211771 +pos,POS-C025164,Cc1ccc(NC(=O)Cc2ccc(-c3ccccc3)cc2)nc1,train,8,0,1,277817 +pos,POS-C025165,Cc1ccc(NC(=O)Cc2ccc(F)cc2)cc1N1CCCC1=O,train,8,0,1,478959 +pos,POS-C025167,Cc1ccc(NC(=O)Cc2nn(C)c(=O)c3ccccc23)c(C)c1,train,5,0,1,249274 +pos,POS-C025168,Cc1ccc(NC(=O)Cn2c(C(C)C)nc3c(c2=O)CN(Cc2ccccc2)CC3)cc1C,train,8,0,1,394612 +pos,POS-C025169,Cc1ccc(NC(=O)Cn2c(C)nc3onc(C)c3c2=O)c(Cl)c1,train,5,0,1,122818 +pos,POS-C025170,Cc1ccc(NC(=O)Cn2cnc(C)c(C)c2=O)cc1Cl,train,5,0,1,92109 +pos,POS-C025172,Cc1ccc(NC(=O)Cn2nc3ccc(SC4CCCCC4)nn3c2=O)c(Cl)c1,train,5,0,1,286179 +pos,POS-C025173,Cc1ccc(NC(=O)N(C)C)c(C(=O)O)c1,train,8,0,1,15775 +pos,POS-C025176,Cc1ccc(NC(=O)N/N=C/c2ccc(OCC(=O)O)cc2)cc1,train,5,0,1,168163 +pos,POS-C025177,Cc1ccc(NC(=O)N2C3CCC2CC(n2cccn2)C3)cc1C,train,8,0,1,264788 +pos,POS-C025178,Cc1ccc(NC(=O)N2CC(c3nc(-c4cccnc4)no3)C2)cc1C,train,8,0,1,250266 +pos,POS-C025181,Cc1ccc(NC(=O)N2CCC(Oc3cc(C)nc(C)n3)CC2)cc1,train,5,0,1,265338 +pos,POS-C025182,Cc1ccc(NC(=O)N2CCC(Oc3ncc(F)cn3)C2)cc1,train,8,0,1,130608 +pos,POS-C025183,Cc1ccc(NC(=O)N2CCCC(COc3ncccn3)C2)cc1,train,5,0,1,225513 +pos,POS-C025184,Cc1ccc(NC(=O)N2CCCC2c2nc(-c3ccccc3C)no2)cc1,train,8,0,1,313739 +pos,POS-C025185,Cc1ccc(NC(=O)N2CCCN(C3CCOC3)CC2)cc1C,train,8,0,1,235931 +pos,POS-C025187,Cc1ccc(NC(=O)N2CCN(C(=O)c3ccoc3C(F)(F)F)CC2)cc1,train,5,0,1,529082 +pos,POS-C025188,Cc1ccc(NC(=O)N2CCN(c3nc(N)nc4sc(-c5cccnc5)nc34)CC2)cc1,train,5,0,1,489830 +pos,POS-C025191,Cc1ccc(NC(=O)N2N=C(c3ccco3)CC2c2ccco2)cc1,train,8,0,1,243756 +pos,POS-C025192,Cc1ccc(NC(=O)NC(C)[C@@H]2C[C@H](C(=O)O)C2(C)C)c(N(C)C)n1,train,8,0,1,236998 +pos,POS-C025193,Cc1ccc(NC(=O)NC2(CO)CCOC2)c(C)n1,train,5,0,1,50188 +pos,POS-C025194,Cc1ccc(NC(=O)NC2CCCCC2)cc1NC(=O)C1CC1,train,8,0,1,233044 +pos,POS-C025195,Cc1ccc(NC(=O)NCC(O)c2ccc(C(F)(F)F)cc2)cc1,train,8,0,1,166555 +pos,POS-C025197,Cc1ccc(NC(=O)NCC2CCCN2C2CCCCC2)c(C)n1,train,8,0,1,536887 +pos,POS-C025198,Cc1ccc(NC(=O)NCC2CCN(C3CCSC3)CC2)cc1C,train,8,0,1,272021 +pos,POS-C025199,Cc1ccc(NC(=O)NCCC(CCO)c2cccs2)cc1C,train,8,0,1,531437 +pos,POS-C025203,Cc1ccc(NC(=O)NCc2ccnc(N3CCCC3)n2)c(Cl)c1,train,5,0,1,178697 +pos,POS-C025205,Cc1ccc(NC(=O)NCc2nccc(N3CCCC3)n2)c(C)c1,train,8,0,1,229057 +pos,POS-C025207,Cc1ccc(NC(=O)NNC(=O)c2ccc(Cn3cccn3)o2)cc1,train,5,0,1,169154 +pos,POS-C025209,Cc1ccc(NC(=O)Nc2c(C)nc(N3CCCC3)nc2C)cc1F,train,8,0,1,224154 +pos,POS-C025210,Cc1ccc(NC(=O)Nc2cc(-c3ccccc3-c3nn[nH]n3)ccc2N(CC(C)C)CC(C)C)cc1,train,8,0,1,403417 +pos,POS-C025211,Cc1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2F)cc1Nc1ccc2c(c1)NC(=O)/C2=C\c1ccc[nH]1,train,5,0,1,497253 +pos,POS-C025212,Cc1ccc(NC(=O)Nc2cc(C)nn2-c2ccccc2)cc1,train,8,0,1,211443 +pos,POS-C025213,Cc1ccc(NC(=O)Nc2cc([C@H]3C[C@H]3C(=O)O)ccc2N(CC(C)C)CC(C)C)cc1,train,8,0,1,389167 +pos,POS-C025214,Cc1ccc(NC(=O)Nc2ccc(NC(=O)N3CCC(C(=O)NCC4CC4)CC3)cc2)cc1,train,8,0,1,380859 +pos,POS-C025216,Cc1ccc(NC(=O)Nc2cccn3nc(C4CC4)nc23)cc1,train,5,0,1,523281 +pos,POS-C025217,Cc1ccc(NC(=O)Nc2cncc(Cl)n2)cn1,train,5,0,1,10253 +pos,POS-C025218,Cc1ccc(NC(=O)Nc2cnn(C3CCOCC3)c2)cc1C,train,8,0,1,188149 +pos,POS-C025219,Cc1ccc(NC(=O)Nc2nc3c(s2)CC(C)CC3)cc1,train,8,0,1,139697 +pos,POS-C025220,Cc1ccc(NC(=O)Nc2nnc(Sc3ncnc4cc(OCCCN5CCOCC5)ccc34)s2)cc1,train,5,0,1,378445 +pos,POS-C025223,Cc1ccc(NC(=O)[C@H]2C[C@@H]2c2cncn2C)cc1C,train,5,0,1,137722 +pos,POS-C025224,Cc1ccc(NC(=O)c2[nH]cnc2C(=O)Nc2ccccc2)cc1,train,8,0,1,204727 +pos,POS-C025225,Cc1ccc(NC(=O)c2c(O)c3sccc3n(C)c2=O)c(Cl)c1,train,3,0,1,118572 +pos,POS-C025226,Cc1ccc(NC(=O)c2cc(C(=O)Nc3ccc(C)cc3)n(C)n2)cc1,train,4,0,1,283226 +pos,POS-C025229,Cc1ccc(NC(=O)c2cc(C)n(C)n2)c(C(=O)c2ccccc2)c1,train,8,0,1,280060 +pos,POS-C025230,Cc1ccc(NC(=O)c2cc(N3CCCC3)ncn2)cc1F,train,8,0,1,517296 +pos,POS-C025231,Cc1ccc(NC(=O)c2cc3c(nn2)CCOC3)c(Cl)c1,train,5,0,1,512713 +pos,POS-C025233,Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nc(-c2cccnc2)cs1,train,21,0,1,398889 +pos,POS-C025234,Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1,train,23,0,1,497765 +pos,POS-C025235,Cc1ccc(NC(=O)c2ccc(CN3CCNCC3)cc2)cc1Nc1nccc(-c2cccnc2)n1,train,10,0,1,552984 +pos,POS-C025236,Cc1ccc(NC(=O)c2ccc(CN3CC[C@H](N(C)C)C3)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cncnc2)n1,train,22,0,1,405831 +pos,POS-C025237,Cc1ccc(NC(=O)c2ccc(CSc3ccccn3)cc2)cc1,train,8,0,1,278107 +pos,POS-C025238,Cc1ccc(NC(=O)c2ccc(F)cc2)cc1NC(=O)C1CC1,train,8,0,1,472402 +pos,POS-C025239,Cc1ccc(NC(=O)c2ccc(F)cn2)cc1C(=O)N1CCOCC1,train,8,0,1,209593 +pos,POS-C025240,Cc1ccc(NC(=O)c2ccc(N3CCOCC3)nn2)cc1Cl,train,8,0,1,129884 +pos,POS-C025241,Cc1ccc(NC(=O)c2ccc(S(=O)(=O)C(C)C)cc2)c(C(=O)c2ccccc2)c1,train,5,0,1,548827 +pos,POS-C025242,Cc1ccc(NC(=O)c2ccc3[nH]c(=O)n(C)c3c2)cc1-c1ncco1,train,8,0,1,242103 +pos,POS-C025245,Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1Nc1ccc2ncn(C)c(=O)c2c1,train,8,0,1,391504 +pos,POS-C025246,Cc1ccc(NC(=O)c2cccc(N(C)C)c2)cc1NC(=O)c1ccc(O)cc1,train,8,0,1,492035 +pos,POS-C025247,Cc1ccc(NC(=O)c2cccc(NC(=O)Cc3ccccc3)c2)cc1,train,5,0,1,331490 +pos,POS-C025248,Cc1ccc(NC(=O)c2cccc(Oc3ccccn3)c2)cc1C,train,8,0,1,481942 +pos,POS-C025251,Cc1ccc(NC(=O)c2ccccc2NC(=O)C2CC2)cc1C,train,5,0,1,252299 +pos,POS-C025252,Cc1ccc(NC(=O)c2cccnc2OC2CCOC2)cc1C,train,9,0,1,217453 +pos,POS-C025254,Cc1ccc(NC(=O)c2ccco2)cc1NC(=O)Cc1ccccc1,train,8,0,1,277974 +pos,POS-C025255,Cc1ccc(NC(=O)c2ccco2)cc1NC(=O)c1ccco1,train,8,0,1,159813 +pos,POS-C025256,Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cc(OCCO)nc(N2CCOCC2)c1,train,6,0,1,376545 +pos,POS-C025257,Cc1ccc(NC(=O)c2ccnc3c2nnn3C)cc1C(=O)N1CCOCC1,train,5,0,1,254457 +pos,POS-C025259,Cc1ccc(NC(=O)c2cn(C)cn2)cc1C(=O)N1CCOCC1,train,8,0,1,469288 +pos,POS-C025262,Cc1ccc(NC(=O)c2nnn(Cc3ccc(F)cc3)c2N)c(Br)c1,train,5,0,1,466015 +pos,POS-C025263,Cc1ccc(NC(=O)c2nnn(Cc3ccccc3)c2N)cc1C,train,8,0,1,214842 +pos,POS-C025264,Cc1ccc(NC(=O)c2nnn(Cc3ccccc3Cl)c2N)c(Cl)c1,train,5,0,1,161022 +pos,POS-C025265,Cc1ccc(NC(=O)c2sc(-n3cccc3)nc2C(C)C)cc1F,train,5,0,1,209687 +pos,POS-C025266,Cc1ccc(NC(=S)N/N=C/c2ccccc2Cl)cc1,train,5,0,1,87057 +pos,POS-C025268,Cc1ccc(NC(=S)NN(C)c2nc(C)cnc2C)cc1,train,5,0,1,104425 +pos,POS-C025269,Cc1ccc(NC(=S)NNC(=O)Nc2ccc(Cl)cc2)cc1,train,5,0,1,456870 +pos,POS-C025271,Cc1ccc(NC(=S)Nc2ccc3nsnc3c2)cc1,train,10,0,2,58277 +pos,POS-C025273,Cc1ccc(NCC(=O)O)cc1,train,5,0,1,440356 +pos,POS-C025274,Cc1ccc(NCC(O)COc2cc(C)ccc2C(C)C)cc1,train,9,0,1,298461 +pos,POS-C025275,Cc1ccc(NCC(O)Cn2c(C)c(C)c3ccccc32)cc1C,train,8,0,1,321533 +pos,POS-C025276,Cc1ccc(NCC(O)Cn2c3ccccc3c3ccccc32)cc1,train,8,0,1,333958 +pos,POS-C025277,Cc1ccc(NCCCc2ccccc2)c(N)c1,train,5,0,1,142120 +pos,POS-C025278,Cc1ccc(NCCN(C)CCNc2ccnc3cc(Cl)ccc23)c2c(=O)c3ccccc3sc12,train,8,0,1,398205 +pos,POS-C025279,Cc1ccc(NCCNC(=O)C(C)(C)Oc2ccc(Cl)cc2)nn1,train,8,0,1,525338 +pos,POS-C025281,Cc1ccc(NCN2C(=O)C3C4C=CC(C4)C3C2=O)cc1Cl,train,5,0,1,166165 +pos,POS-C025282,Cc1ccc(NCc2nc(CC(C)C)no2)cc1Br,train,5,0,1,70601 +pos,POS-C025283,Cc1ccc(NCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc1,train,7,0,1,214354 +pos,POS-C025284,Cc1ccc(NCc2nnc(SCC#N)n2-c2ccccc2)c(C)c1,train,8,0,1,250445 +pos,POS-C025288,Cc1ccc(NS(=O)(=O)c2cc(OCC(=O)Nc3nncs3)c(C)cc2Cl)cc1,train,5,0,1,205973 +pos,POS-C025289,Cc1ccc(NS(=O)(=O)c2cc3c(=O)n(C)ncn3c2)cc1C,train,8,0,1,457687 +pos,POS-C025290,Cc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1N1CCCCC1=O,train,5,0,1,213169 +pos,POS-C025291,Cc1ccc(NS(=O)(=O)c2cccc3cccnc23)c(C)c1,train,8,0,1,164598 +pos,POS-C025292,Cc1ccc(NS(=O)(=O)c2ccn(C)n2)cc1S(=O)(=O)Nc1cccc(C(F)(F)F)c1,train,5,0,1,472334 +pos,POS-C025293,Cc1ccc(Nc2c(-c3ccc(N(C)C)cc3)nc3ncccn23)cc1,train,8,0,1,311572 +pos,POS-C025295,Cc1ccc(Nc2cc(-c3cccc(N4C(=O)c5ccccc5C4=O)c3)ncn2)cc1NS(C)(=O)=O,train,9,0,1,383517 +pos,POS-C025296,Cc1ccc(Nc2cc(-c3ccccc3)nc3ncnn23)cc1,train,6,0,1,202261 +pos,POS-C025297,Cc1ccc(Nc2cc(N[C@@H]3CCCC[C@@H]3N)nnc2C(N)=O)nc1C,train,8,0,1,234168 +pos,POS-C025298,Cc1ccc(Nc2cc(Nc3ccc(C)cc3)nc(C)n2)cc1,train,7,0,1,253482 +pos,POS-C025300,Cc1ccc(Nc2cccc(C(=O)NCC3(C)CCNCC3)c2)nn1,train,5,0,1,267496 +pos,POS-C025301,Cc1ccc(Nc2n[nH]nc2C(=O)N(C)Cc2ccccc2)cc1C,train,8,0,1,257042 +pos,POS-C025302,Cc1ccc(Nc2nc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)cs2)cc1C,train,6,0,1,315829 +pos,POS-C025303,Cc1ccc(Nc2nc(-c3sc(C)nc3C)cs2)cc1,train,8,0,1,91186 +pos,POS-C025304,Cc1ccc(Nc2nc(C(=O)NCCc3c(C)noc3C)nc3ccccc23)cc1,train,8,0,1,352698 +pos,POS-C025305,Cc1ccc(Nc2nc(C)cc(N3CCN(C(=O)Nc4ccc5c(c4)OCO5)CC3)n2)cc1,train,8,0,1,367628 +pos,POS-C025306,Cc1ccc(Nc2nc(Cl)nc(N3CCOCC3)n2)cc1Cl,train,6,0,1,62856 +pos,POS-C025308,Cc1ccc(Nc2nc(N3CCCCC3)nc3c2cnn3C)c(C)c1,train,11,0,2,265950 +pos,POS-C025309,Cc1ccc(Nc2nc(N3CCN(CCO)CC3)nc3c2cnn3C)cc1C,train,5,0,1,298335 +pos,POS-C025310,Cc1ccc(Nc2nc(N3CCN(Cc4ccccc4)CC3)nc3c2cnn3C)cc1,train,8,0,1,368392 +pos,POS-C025311,Cc1ccc(Nc2nc(N3CCN(Cc4ccccc4)CC3)nc3c2cnn3C)cc1C,train,8,0,1,379701 +pos,POS-C025314,Cc1ccc(Nc2nc(Nc3ccccc3)nc3c2cnn3C)c(C)c1,train,6,0,1,283530 +pos,POS-C025315,Cc1ccc(Nc2nc(Nc3ccccc3C)c3cnn(C)c3n2)cc1,train,6,0,1,283524 +pos,POS-C025317,Cc1ccc(Nc2ncc3c(n2)N(C)C(=O)N(c2cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc2C)C3)cn1,train,5,0,1,397668 +pos,POS-C025318,Cc1ccc(Nc2nccc(N(C)c3ccc4c(C)[nH]nc4c3)n2)cc1S(N)(=O)=O,train,6,0,1,285572 +pos,POS-C025319,Cc1ccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1S(N)(=O)=O,train,35,0,1,316251 +pos,POS-C025320,Cc1ccc(O)c(C(=O)CSc2nnc(-c3ccccc3)o2)c1,train,5,0,1,159738 +pos,POS-C025322,Cc1ccc(O)c(C(=O)NCC(=O)NC2CCCCC2)c1,train,5,0,1,148270 +pos,POS-C025323,Cc1ccc(O)c(C(=O)c2cnc3c(c2)COc2ccc(C)cc2-3)c1,train,14,0,2,304569 +pos,POS-C025324,Cc1ccc(O)c(C(CC(=O)NCc2ccco2)c2ccccc2)c1,train,5,0,1,311955 +pos,POS-C025325,Cc1ccc(O)c(NC(=O)CCc2ccccc2)c1,train,5,0,1,132456 +pos,POS-C025326,Cc1ccc(O)c(NC(=O)CN2CCN(c3ccc(F)cc3)CC2)c1,train,8,0,1,258383 +pos,POS-C025328,Cc1ccc(O)cc1C(=O)N1CCCC2c3ncn(C)c3CCC21,train,8,0,1,480255 +pos,POS-C025330,Cc1ccc(OC(=O)C2CC(=O)N(c3ccc(C)c(C)c3)C2)cc1C,train,8,0,1,316578 +pos,POS-C025331,Cc1ccc(OC(=O)C2CC(=O)N(c3ccc(C)cc3)C2)cc1,train,5,0,1,250659 +pos,POS-C025332,Cc1ccc(OC(=O)CCC(=O)N2CCc3ccccc32)cc1,train,5,0,1,250669 +pos,POS-C025333,Cc1ccc(OC(=O)CCC(=O)NC(C)c2ccccc2)cc1,train,8,0,1,534528 +pos,POS-C025334,Cc1ccc(OC(=O)c2cc3c(C)nn(-c4ccccc4)c3s2)cc1,train,5,0,1,275490 +pos,POS-C025336,Cc1ccc(OC(C)C(=O)Nc2cccc3ccccc23)cc1,train,8,0,1,482301 +pos,POS-C025337,Cc1ccc(OC(C)C(=O)Nc2cccc3cccnc23)c(C)c1,train,9,0,1,282335 +pos,POS-C025339,Cc1ccc(OC2CCCN(C(=O)CCc3c(C)noc3C)C2)nn1,train,8,0,1,231862 +pos,POS-C025340,Cc1ccc(OC2CCCN(C(=O)Cn3cccn3)C2)nn1,train,8,0,1,103908 +pos,POS-C025341,Cc1ccc(OC2CCCN(C(=O)c3c(C)nc4ccccn34)C2)nn1,train,5,0,1,257274 +pos,POS-C025344,Cc1ccc(OC2CCCN(C(=O)c3cnc4ccccc4n3)C2)nn1,train,8,0,1,250290 +pos,POS-C025345,Cc1ccc(OC2CCCN(S(=O)(=O)C3CCCCC3)C2)nn1,train,8,0,1,465014 +pos,POS-C025347,Cc1ccc(OC2CCN(C(=O)C3CCN(S(C)(=O)=O)CC3)C2)nn1,train,8,0,1,152992 +pos,POS-C025348,Cc1ccc(OC2CCN(C(=O)C3Cc4ccccc4CO3)C2)nn1,train,5,0,1,256428 +pos,POS-C025350,Cc1ccc(OC2CCN(C(=O)CN(C)S(C)(=O)=O)C2)nn1,train,8,0,1,51718 +pos,POS-C025352,Cc1ccc(OC2CCN(C(=O)Cc3cccs3)C2)nn1,train,5,0,1,96441 +pos,POS-C025353,Cc1ccc(OC2CCN(C(=O)Cc3noc4ccccc34)C2)nn1,train,5,0,1,529386 +pos,POS-C025354,Cc1ccc(OC2CCN(C(=O)N3CCN(C)CC3)C2)nn1,train,8,0,1,112984 +pos,POS-C025355,Cc1ccc(OC2CCN(C(=O)NCc3ccc(Cl)cc3)C2)nc1,train,5,0,1,216118 +pos,POS-C025357,Cc1ccc(OC2CCN(C(=O)c3c(C)n[nH]c3C)C2)nn1,train,8,0,1,103939 +pos,POS-C025358,Cc1ccc(OC2CCN(C(=O)c3cc(C4CC4)on3)CC2)nn1,train,8,0,1,469476 +pos,POS-C025359,Cc1ccc(OC2CCN(C(=O)c3cc4ccccc4[nH]3)C2)nn1,train,8,0,1,473249 +pos,POS-C025360,Cc1ccc(OC2CCN(C(=O)c3ccc4cc[nH]c4c3)C2)nc1,train,8,0,1,249421 +pos,POS-C025361,Cc1ccc(OC2CCN(C(=O)c3cccn(C)c3=O)C2)nn1,train,5,0,1,135902 +pos,POS-C025362,Cc1ccc(OC2CCN(C(=O)c3csc(C)n3)C2)nc1,train,8,0,1,96415 +pos,POS-C025365,Cc1ccc(OCC(=O)N/N=C/c2cc3c(cc2Cl)OCO3)cc1,train,21,0,1,161256 +pos,POS-C025366,Cc1ccc(OCC(=O)N/N=C2\CCOc3c(C)cccc32)cc1,train,16,0,2,252640 +pos,POS-C025367,Cc1ccc(OCC(=O)N2CCN(c3nccn3C)CC2)cc1,train,8,0,1,188141 +pos,POS-C025368,Cc1ccc(OCC(=O)N2CCOCC2)c(Br)c1,train,5,0,1,451806 +pos,POS-C025369,Cc1ccc(OCC(=O)NC(=S)Nc2cc(-c3nc4ncccc4o3)ccc2C)cc1C,train,8,0,1,363926 +pos,POS-C025370,Cc1ccc(OCC(=O)NCC(c2ccccc2)c2c[nH]c3ccccc23)cc1,train,5,0,1,375516 +pos,POS-C025371,Cc1ccc(OCC(=O)NCC(c2ccco2)N2CCCC2)cc1,train,5,0,1,264282 +pos,POS-C025374,Cc1ccc(OCC(=O)NCCNC(=O)c2ccccn2)cc1C,train,8,0,1,221371 +pos,POS-C025376,Cc1ccc(OCC(=O)N[C@H](C)c2ccccc2)c(Br)c1,train,8,0,1,169932 +pos,POS-C025378,Cc1ccc(OCC(=O)Nc2ccc(Cc3ccncc3)cc2)cc1C,train,8,0,1,334055 +pos,POS-C025380,Cc1ccc(OCC(=O)Nc2ccc(NC(=O)c3ccco3)c(C)c2)cc1,train,5,0,1,308792 +pos,POS-C025383,Cc1ccc(OCC(O)CN2CCN(c3ccccc3)CC2)cc1,train,5,0,1,296509 +pos,POS-C025384,Cc1ccc(OCC(O)Cn2c(COc3ccccc3)nc3ccccc32)cc1,train,8,0,1,365335 +pos,POS-C025385,Cc1ccc(OCC2CCN(C(=O)C3CCOC3)CC2)nn1,train,5,0,1,150794 +pos,POS-C025389,Cc1ccc(OCC2CCN(C(=O)OC(C)(C)C)CC2)nn1,train,5,0,1,464946 +pos,POS-C025390,Cc1ccc(OCC2CCN(C(=O)c3cc(C(C)(C)C)[nH]n3)C2)nn1,train,5,0,1,233919 +pos,POS-C025393,Cc1ccc(OCC2CCN(C(=O)c3ccc(F)cc3F)CC2)nn1,train,8,0,1,212805 +pos,POS-C025395,Cc1ccc(OCC2CCN(Cc3ccc(C#N)cc3)CC2)nn1,train,5,0,1,259679 +pos,POS-C025397,Cc1ccc(OCC2CCN(S(=O)(=O)N(C)C)CC2)nn1,train,5,0,1,53138 +pos,POS-C025398,Cc1ccc(OCC2CCN(c3ccncc3Cl)CC2)nn1,train,5,0,1,136946 +pos,POS-C025399,Cc1ccc(OCC2CCN(c3nc(C)ns3)CC2)nn1,train,5,0,1,74389 +pos,POS-C025401,Cc1ccc(OCC2CCN(c3nc4ccccc4n3C)C2)nn1,train,8,0,1,222108 +pos,POS-C025403,Cc1ccc(OCC2CCN(c3ncnc4sccc34)CC2)nn1,train,8,0,1,177652 +pos,POS-C025404,Cc1ccc(OCCC(=O)NC2CCC(=O)NC2=O)cc1,train,5,0,1,99541 +pos,POS-C025407,Cc1ccc(OCCCC(=O)Nc2ccc3c(c2)NC(=O)CO3)cc1,train,5,0,1,253164 +pos,POS-C025408,Cc1ccc(OCCCC(=O)Nc2nnc(C(C)C)s2)c(C)c1,train,8,0,1,189877 +pos,POS-C025409,Cc1ccc(OCCCCCc2c(C)n[nH]c2C)c(Cl)c1,train,8,0,1,189337 +pos,POS-C025410,Cc1ccc(OCCCSc2nc(=O)c3c([nH]2)CCC3)cc1,train,5,0,1,524573 +pos,POS-C025411,Cc1ccc(OCCNC(=O)CCc2ccccc2F)cc1,train,8,0,1,530194 +pos,POS-C025413,Cc1ccc(OCCNC(=O)c2cncc(Br)c2)cc1C,train,5,0,1,129289 +pos,POS-C025414,Cc1ccc(OCCOCCNC2CCCC2)c(I)c1,train,8,0,1,152364 +pos,POS-C025415,Cc1ccc(OCCSc2nc3ncnc(N)c3[nH]2)cc1C,train,5,0,1,97614 +pos,POS-C025416,Cc1ccc(OCCSc2ncccn2)c(Br)c1,train,5,0,1,39178 +pos,POS-C025418,Cc1ccc(OC[C@H](O)[C@@H](C)NC(C)C)c2c1CCC2,train,24,0,1,196773 +pos,POS-C025419,Cc1ccc(OCc2ccc(C(=O)NCc3cccnc3)cc2)cc1C,train,8,0,1,334071 +pos,POS-C025420,Cc1ccc(OCc2ccc(C(=O)Nc3ccc(F)cc3)o2)cc1C,train,8,0,1,537682 +pos,POS-C025424,Cc1ccc(OCc2nnc(NC(=O)Cc3cccs3)s2)cc1,train,8,0,1,124277 +pos,POS-C025425,Cc1ccc(OCc2nnc3sc(-c4cc(C)on4)nn23)cc1,train,8,0,1,86204 +pos,POS-C025427,Cc1ccc(Oc2ccc(N(C)C(=O)Cc3ccccc3)cc2)nn1,train,8,0,1,280123 +pos,POS-C025429,Cc1ccc(Oc2ccc(NC(=O)c3ccccc3C(=O)O)cc2)cc1,train,5,0,1,304665 +pos,POS-C025430,Cc1ccc(Oc2ccc(NC(=O)c3ccncc3)cc2)cc1C,train,8,0,1,481865 +pos,POS-C025431,Cc1ccc(Oc2ccc(Nc3cc(C(C)C)ncn3)cc2)nn1,train,7,0,1,214511 +pos,POS-C025432,Cc1ccc(Oc2ccccc2CNC(=O)C2CCNC(=O)C2)cc1,train,5,0,1,483172 +pos,POS-C025434,Cc1ccc(Oc2nc3cc(-c4ccc(-c5ccccc5)cc4)c(Cl)cc3[nH]2)cc1C(=O)O,train,4,0,1,390572 +pos,POS-C025435,Cc1ccc(Oc2nc3cc(-c4ccc5c(ccn5C)c4)c(Cl)cc3[nH]2)cc1C(=O)O,train,5,0,1,361737 +pos,POS-C025436,Cc1ccc(S(=O)(=O)CC(=O)N2CCc3ccccc32)cc1,train,8,0,1,169548 +pos,POS-C025437,Cc1ccc(S(=O)(=O)CC(=O)N2c3ccccc3CC2C)cc1,train,8,0,1,215540 +pos,POS-C025438,Cc1ccc(S(=O)(=O)CC(=O)NC2CCCCCC2)cc1C,train,8,0,1,471323 +pos,POS-C025442,Cc1ccc(S(=O)(=O)CCC(=O)Nc2ccc(Cl)cc2)cc1,train,5,0,1,516683 +pos,POS-C025443,Cc1ccc(S(=O)(=O)CCC(=O)Nc2ncn(Cc3cccc(F)c3)n2)cc1,train,8,0,1,533379 +pos,POS-C025445,Cc1ccc(S(=O)(=O)CCCC(=O)Nc2ccccc2)cc1,train,5,0,1,178076 +pos,POS-C025446,Cc1ccc(S(=O)(=O)CCCC(=O)Nc2ccccc2-c2nc3ccccc3[nH]2)cc1,train,8,0,1,364729 +pos,POS-C025447,Cc1ccc(S(=O)(=O)CCCCCC(=O)c2ccccc2)cc1,train,8,0,1,260896 +pos,POS-C025448,Cc1ccc(S(=O)(=O)CCCN2C(=O)NC(C)(c3ccc(F)cc3F)C2=O)cc1,train,5,0,1,281655 +pos,POS-C025451,Cc1ccc(S(=O)(=O)Cc2nc3cc(C)c(C)cc3[nH]c2=O)cc1,train,5,0,1,210590 +pos,POS-C025452,Cc1ccc(S(=O)(=O)Cc2nc3ccccc3[nH]c2=O)cc1,train,8,0,1,121187 +pos,POS-C025453,Cc1ccc(S(=O)(=O)Cc2nnc(C)n2C)cc1C,train,8,0,1,46891 +pos,POS-C025456,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)C12CCC(C)(C(=O)C1)C2(C)C,train,8,0,1,299014 +pos,POS-C025457,Cc1ccc(S(=O)(=O)N(C)C2CCNC2=O)c2cccnc12,train,5,0,1,96680 +pos,POS-C025458,Cc1ccc(S(=O)(=O)N(C)CC(=O)N2CCOCC2)cc1,train,8,0,1,75543 +pos,POS-C025459,Cc1ccc(S(=O)(=O)N(C)CC(=O)c2ccccc2)cc1,train,5,0,1,132648 +pos,POS-C025461,Cc1ccc(S(=O)(=O)N(C)CCc2c[nH]c3ccccc23)cc1,train,5,0,1,217260 +pos,POS-C025463,Cc1ccc(S(=O)(=O)N(C)Cc2ncn[nH]2)c(C)c1,train,16,0,1,29713 +pos,POS-C025465,Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCc3ccco3)cc2)cc1,train,5,0,1,538501 +pos,POS-C025467,Cc1ccc(S(=O)(=O)N(CC(=O)NCCSc2ccccn2)c2cc(C)cc(C)c2)cc1,train,8,0,1,368102 +pos,POS-C025468,Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)OCCO3)Cc2ccc(Cl)cc2)cc1,train,8,0,1,364301 +pos,POS-C025469,Cc1ccc(S(=O)(=O)N(CC(O)COc2ccccc2)c2ccc(F)cc2)cc1,train,5,0,1,545200 +pos,POS-C025470,Cc1ccc(S(=O)(=O)N(CCO)CCO)c(C)c1,train,5,0,1,32423 +pos,POS-C025471,Cc1ccc(S(=O)(=O)N(Cc2ccco2)c2ccccn2)cc1,train,8,0,1,466620 +pos,POS-C025474,Cc1ccc(S(=O)(=O)N/N=C/c2ccc(OCc3ccccc3F)cc2)cc1,train,8,0,1,486011 +pos,POS-C025475,Cc1ccc(S(=O)(=O)N/N=C2/C/C(=N\NS(=O)(=O)c3ccc(C)cc3)c3ccccc32)cc1,train,5,0,1,351371 +pos,POS-C025476,Cc1ccc(S(=O)(=O)N/N=C2\C(C)CCC3(O)C(C)CCC(C(C)C)C23)cc1,train,8,0,1,346687 +pos,POS-C025478,Cc1ccc(S(=O)(=O)N2C(=O)OCc3ccccc32)cc1,train,5,0,1,86486 +pos,POS-C025479,Cc1ccc(S(=O)(=O)N2C3CCC2CC(n2ccnc2)C3)c(C)c1,train,16,0,2,227809 +pos,POS-C025480,Cc1ccc(S(=O)(=O)N2CC(Oc3cccnc3)C2)cc1C,train,8,0,1,135033 +pos,POS-C025481,Cc1ccc(S(=O)(=O)N2CC3CCC2C3)cc1C(=O)O,train,1,0,1,70482 +pos,POS-C025482,Cc1ccc(S(=O)(=O)N2CC3CCN(C)CC3C2)c(C)c1,train,7,0,1,521073 +pos,POS-C025483,Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCCO4)CC2)cc1,train,8,0,1,318040 +pos,POS-C025484,Cc1ccc(S(=O)(=O)N2CCC(N3CCNCC3)C2)cc1C(N)=O,train,8,0,1,152886 +pos,POS-C025485,Cc1ccc(S(=O)(=O)N2CCC(Oc3cc(C)nc(C)n3)C2)cc1,train,8,0,1,183820 +pos,POS-C025486,Cc1ccc(S(=O)(=O)N2CCC(Oc3ncccc3Br)C2)cc1C,train,5,0,1,173782 +pos,POS-C025487,Cc1ccc(S(=O)(=O)N2CCC(c3cncn3C)CC2)cc1C,train,6,0,1,189858 +pos,POS-C025488,Cc1ccc(S(=O)(=O)N2CCC(c3nccn3C)C2)cc1N(C)C,train,5,0,1,526415 +pos,POS-C025493,Cc1ccc(S(=O)(=O)N2CCCC(Oc3ccncc3)C2)c(C)c1,train,8,0,1,224739 +pos,POS-C025494,Cc1ccc(S(=O)(=O)N2CCCC(Oc3ncccn3)C2)s1,train,8,0,1,510293 +pos,POS-C025496,Cc1ccc(S(=O)(=O)N2CCCC2C(=O)Nc2nc3c(s2)CCC3)cc1,train,8,0,1,474742 +pos,POS-C025499,Cc1ccc(S(=O)(=O)N2CCCC2c2nc(-c3n[nH]c4ccccc34)no2)cc1,train,5,0,1,280668 +pos,POS-C025500,Cc1ccc(S(=O)(=O)N2CCCC2c2nncn2C)cc1C(N)=O,train,8,0,1,104151 +pos,POS-C025501,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)NCC1CCC(F)(F)CC1,train,5,0,1,298605 +pos,POS-C025502,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)O,train,5,0,1,48098 +pos,POS-C025504,Cc1ccc(S(=O)(=O)N2CCCN(C3CCC3)CC2)cc1C,train,7,0,1,195581 +pos,POS-C025505,Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)O)cc1,train,8,0,1,28586 +pos,POS-C025506,Cc1ccc(S(=O)(=O)N2CCC[C@H]2c2ccc(F)cc2)cc1,train,8,0,1,467871 +pos,POS-C025510,Cc1ccc(S(=O)(=O)N2CCN(C(=O)N3CCCC3)CC2)cc1,train,8,0,1,150924 +pos,POS-C025511,Cc1ccc(S(=O)(=O)N2CCN(C3=CC4=NC(C)CN4C=N3)CC2)cc1C,train,5,0,1,267693 +pos,POS-C025513,Cc1ccc(S(=O)(=O)N2CCN(Cc3nnnn3-c3ccc(F)c(F)c3)CC2)c(C)c1,train,8,0,1,483048 +pos,POS-C025514,Cc1ccc(S(=O)(=O)N2CCN(c3nc(C)nc4sc5c(c34)CCCC5)CC2)cc1,train,6,0,1,545955 +pos,POS-C025515,Cc1ccc(S(=O)(=O)N2CCN(c3ncnc4c3nnn4C)CC2)c(C)c1,train,8,0,1,185142 +pos,POS-C025517,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NC1CC1,train,5,0,1,106026 +pos,POS-C025519,Cc1ccc(S(=O)(=O)N2CCc3ccc(N)cc3C2)cc1,train,8,0,1,134746 +pos,POS-C025520,Cc1ccc(S(=O)(=O)N2CCc3ccccc32)c(C)c1NS(C)(=O)=O,train,5,0,1,180506 +pos,POS-C025521,Cc1ccc(S(=O)(=O)N2CCc3ccccc3C2)c(C)c1C,train,5,0,1,222695 +pos,POS-C025523,Cc1ccc(S(=O)(=O)N2c3ccccc3NCC2C(N)=O)cc1,train,5,0,1,131111 +pos,POS-C025525,Cc1ccc(S(=O)(=O)NC(=O)NN2CCCCCC2)cc1,train,16,0,1,76885 +pos,POS-C025526,Cc1ccc(S(=O)(=O)NC(=O)Nc2nc3ccccc3s2)cc1,train,5,0,1,86121 +pos,POS-C025527,Cc1ccc(S(=O)(=O)NC(=O)c2cc(C)n(-c3ccccc3)n2)cc1,train,5,0,1,207517 +pos,POS-C025528,Cc1ccc(S(=O)(=O)NC(=O)c2ccco2)cc1C,train,5,0,1,40826 +pos,POS-C025529,Cc1ccc(S(=O)(=O)NC(=O)c2ccn(Cc3ccccc3)n2)cc1,train,5,0,1,207522 +pos,POS-C025531,Cc1ccc(S(=O)(=O)NC(=O)c2csc(-c3ccccn3)n2)cc1,train,8,0,1,119424 +pos,POS-C025532,Cc1ccc(S(=O)(=O)NC(C(=O)NCC2(C)CCN(C)CC2)C(C)O)cc1,train,7,0,1,272699 +pos,POS-C025535,Cc1ccc(S(=O)(=O)NC(CCN2CCC(O)CC2)c2ccccc2)cc1,train,5,0,1,324062 +pos,POS-C025536,Cc1ccc(S(=O)(=O)NC2C=CC(C(=O)O)C2)cc1C,train,5,0,1,70483 +pos,POS-C025537,Cc1ccc(S(=O)(=O)NC2CC(=O)N(c3ccccc3)C2)cc1,train,5,0,1,468085 +pos,POS-C025539,Cc1ccc(S(=O)(=O)NC2CC2)cc1C(N)=O,train,5,0,1,15868 +pos,POS-C025540,Cc1ccc(S(=O)(=O)NC2CN(c3cnccn3)C2)cc1Cl,train,8,0,1,63192 +pos,POS-C025541,Cc1ccc(S(=O)(=O)NCC(c2cccc3ccccc23)N2CCOCC2)cc1C,train,8,0,1,549301 +pos,POS-C025542,Cc1ccc(S(=O)(=O)NCC(c2ccco2)N2CCN(c3ccccc3F)CC2)cc1,train,8,0,1,355588 +pos,POS-C025544,Cc1ccc(S(=O)(=O)NCC2CC(=O)N(c3ccc(Cl)cc3)C2)c(C)c1,train,8,0,1,254862 +pos,POS-C025545,Cc1ccc(S(=O)(=O)NCC2CC(=O)N(c3ccc(F)cc3)C2)cc1C,train,8,0,1,255344 +pos,POS-C025546,Cc1ccc(S(=O)(=O)NCCC(=O)Nc2c(C)cccc2C)cc1,train,8,0,1,224731 +pos,POS-C025549,Cc1ccc(S(=O)(=O)NCCNC(=O)c2ccccn2)cc1,train,5,0,1,96813 +pos,POS-C025550,Cc1ccc(S(=O)(=O)NCCc2cn3cccc(C)c3n2)c(C)c1,train,8,0,1,220932 +pos,POS-C025551,Cc1ccc(S(=O)(=O)NCCn2cc(-c3ccco3)cn2)cc1C,train,8,0,1,176185 +pos,POS-C025552,Cc1ccc(S(=O)(=O)NC[C@H](O)C(=O)O)c2cccnc12,train,8,0,1,42293 +pos,POS-C025555,Cc1ccc(S(=O)(=O)NCc2cncc(-c3ccco3)c2)cc1C,train,7,0,1,210608 +pos,POS-C025556,Cc1ccc(S(=O)(=O)NCc2csc(-c3ccccc3)n2)cc1,train,8,0,1,164720 +pos,POS-C025558,Cc1ccc(S(=O)(=O)NCc2nnn(C)n2)cc1F,train,5,0,1,2504 +pos,POS-C025559,Cc1ccc(S(=O)(=O)NNC(=O)CC2CCS(=O)(=O)C2)cc1,train,5,0,1,49166 +pos,POS-C025560,Cc1ccc(S(=O)(=O)NNC(=O)CCCOc2ccc(Cl)cc2Cl)cc1,train,5,0,1,169974 +pos,POS-C025564,Cc1ccc(S(=O)(=O)Nc2c3c(nn2C)CCC3)c(F)c1,train,8,0,1,65980 +pos,POS-C025565,Cc1ccc(S(=O)(=O)Nc2cc(C(C)(C)C)[nH]n2)cc1C(=O)O,train,8,0,1,103447 +pos,POS-C025566,Cc1ccc(S(=O)(=O)Nc2cc(C(C)C)on2)c(C)c1,train,5,0,1,510598 +pos,POS-C025567,Cc1ccc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2C(=O)Nc2nc(-c3ccccc3)cs2)cc1,train,8,0,1,361794 +pos,POS-C025568,Cc1ccc(S(=O)(=O)Nc2cc(F)c(F)cc2NS(=O)(=O)c2ccc(C)cc2)cc1,train,3,0,1,277352 +pos,POS-C025569,Cc1ccc(S(=O)(=O)Nc2ccc(CC(=O)N(C)C)cc2)s1,train,8,0,1,99467 +pos,POS-C025570,Cc1ccc(S(=O)(=O)Nc2ccc(N3CCCCC3)nc2)cn1,train,8,0,1,143358 +pos,POS-C025571,Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCCN3C(=O)C2CC2)cc1C,train,8,0,1,317691 +pos,POS-C025573,Cc1ccc(S(=O)(=O)Nc2ccc3onc(CN(C)C)c3c2)cc1,train,8,0,1,176154 +pos,POS-C025574,Cc1ccc(S(=O)(=O)Nc2cccc(-n3cn[nH]c3=O)c2C)cc1,train,5,0,1,128404 +pos,POS-C025575,Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCCCn2ccnc2)cc1,train,8,0,1,287853 +pos,POS-C025576,Cc1ccc(S(=O)(=O)Nc2ccccc2N2CCCCC2)s1,train,8,0,1,142416 +pos,POS-C025577,Cc1ccc(S(=O)(=O)Nc2cnc3ccccc3c2)cc1C,train,8,0,1,164568 +pos,POS-C025578,Cc1ccc(S(=O)(=O)Nc2nc3nc(C)cc(=O)n3[nH]2)cc1,train,8,0,1,40698 +pos,POS-C025579,Cc1ccc(S(=O)(=O)Nc2nocc2C2CC2)cc1C,train,8,0,1,66599 +pos,POS-C025580,Cc1ccc(S(=O)(=O)Nn2nnc(-c3ccccc3)c2C)cc1,train,8,0,1,128099 +pos,POS-C025583,Cc1ccc(S(=O)(=O)c2c(C)cc(C)cc2C)cc1,train,5,0,1,136238 +pos,POS-C025584,Cc1ccc(S(=O)(=O)c2c(Nc3ccccc3)[nH]n3c(=O)cc(C)nc23)cc1,train,5,0,1,278347 +pos,POS-C025585,Cc1ccc(S(=O)(=O)c2cnc(N3CCN(C4CCCCC4)CC3)nc2N)cc1C,train,5,0,1,345893 +pos,POS-C025587,Cc1ccc(S(=O)(=O)c2nc(-c3ccco3)oc2NC2CC2)cc1,train,8,0,1,164827 +pos,POS-C025588,Cc1ccc(S(=O)(=O)c2nc(-c3cccs3)oc2N2CCOCC2)cc1,train,5,0,1,472746 +pos,POS-C025589,Cc1ccc(S(=O)(=O)c2nc(C)oc2NCc2ccco2)cc1,train,5,0,1,127666 +pos,POS-C025591,Cc1ccc(S(=O)(=O)n2c(N)nc3ccccc32)cc1,train,15,0,1,59523 +pos,POS-C025592,Cc1ccc(S(=O)(=O)n2ccc(C(=O)N3CCC(CO)C3)c2)cc1,train,8,0,1,180390 +pos,POS-C025593,Cc1ccc(S(=O)(=O)n2ccc3c(N(C)[C@H]4CN(Cc5ccccc5)CC[C@H]4C)ncnc32)cc1,train,5,0,1,394333 +pos,POS-C025596,Cc1ccc(S(=O)(=O)n2nc(-c3ccco3)nc2N)cc1,train,5,0,1,38879 +pos,POS-C025597,Cc1ccc(S(C)(=O)=O)cc1C(=O)N1CCCCC1Cc1ccccc1,train,8,0,1,543037 +pos,POS-C025600,Cc1ccc(S(N)(=O)=O)c(C(=O)NCC2CC2)c1,train,5,0,1,29407 +pos,POS-C025601,Cc1ccc(S(N)(=O)=O)cc1C(=O)N1CCN(c2ncnc3sccc23)CC1,train,8,0,1,215172 +pos,POS-C025602,Cc1ccc(SC(C)C(=O)Nc2ccc3c(c2)OCCO3)cc1,train,8,0,1,215527 +pos,POS-C025603,Cc1ccc(SCC(=O)NC(=O)Nc2ccccc2)nn1,train,5,0,1,61956 +pos,POS-C025604,Cc1ccc(SCC(=O)NCc2ccc(Cl)cc2)cc1,train,5,0,1,126037 +pos,POS-C025605,Cc1ccc(SCC(=O)Nc2ccc3nc(C)sc3c2)cc1,train,8,0,1,164947 +pos,POS-C025606,Cc1ccc(SCCC(=O)N2CCC(C(N)=O)CC2)cc1,train,8,0,1,520580 +pos,POS-C025607,Cc1ccc(SCCC(=O)N2CCN(c3ccccc3)CC2)cc1,train,8,0,1,292954 +pos,POS-C025609,Cc1ccc(SCCC(=O)NCCSC2CCCCC2)cc1,train,8,0,1,236606 +pos,POS-C025610,Cc1ccc(SCCC(=O)NCc2ccccc2Cl)cc1,train,8,0,1,170461 +pos,POS-C025611,Cc1ccc(SCCCn2cnc3ccccc3c2=O)cc1,train,8,0,1,211128 +pos,POS-C025612,Cc1ccc(SCCOCCN2CC(C)OC(C)C2)cc1,train,16,0,1,196828 +pos,POS-C025613,Cc1ccc(SCc2cc(=O)nc(Nc3nc(C)c4cc(C)c(C)cc4n3)[nH]2)cc1,train,8,0,1,352881 +pos,POS-C025614,Cc1ccc(SCc2nc3ccccc3cc2C(=O)O)cc1,train,8,0,1,202615 +pos,POS-C025615,Cc1ccc(SCc2nnc(NC(=O)c3ccccc3)s2)cc1,train,5,0,1,162625 +pos,POS-C025616,Cc1ccc(Sc2c(-c3ccccc3)nc3ncccn23)cc1,train,6,0,1,240460 +pos,POS-C025617,Cc1ccc(Sc2ccccc2C(=O)N2CCN(C)CC2)cc1,train,9,0,1,259519 +pos,POS-C025618,Cc1ccc(Sc2ccccc2C2CCNCC2)cc1,train,8,0,1,223174 +pos,POS-C025619,Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1,train,32,0,1,224993 +pos,POS-C025620,Cc1ccc(Sc2cncc3sc(C(N)=O)cc23)cc1,train,10,0,1,84225 +pos,POS-C025621,Cc1ccc(Sc2cnn(-c3ccccc3)c(=O)c2Cl)cc1,train,5,0,1,157460 +pos,POS-C025622,Cc1ccc(Sc2ncccc2I)nc1,train,16,0,2,20824 +pos,POS-C025624,Cc1ccc([C@@H](NC(=O)Cc2ccc3oc([C@@H](O)c4c(C)noc4C)cc3c2)c2ccccc2)c(C)c1,train,5,0,1,498438 +pos,POS-C025625,Cc1ccc([C@@H](NC(=O)Cc2ccc3oc([C@H](O)c4c(C)noc4C)cc3c2)c2ccccc2)c(C)c1,train,5,0,1,498433 +pos,POS-C025627,Cc1ccc([C@H]2N[C@@H](Cc3ccccc3)C(=O)N2C)o1,train,5,0,1,134517 +pos,POS-C025629,Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnc2ccc(Br)cn12,train,5,0,1,515722 +pos,POS-C025632,Cc1ccc2[nH]c(C(=O)NC3CCCc4c3cnn4CCO)cc2c1,train,8,0,1,259921 +pos,POS-C025633,Cc1ccc2[nH]c(C(=O)NCc3cc(C)on3)cc2c1,train,5,0,1,90460 +pos,POS-C025634,Cc1ccc2[nH]c(C(=O)O)cc(=O)c2c1,train,5,0,1,21289 +pos,POS-C025635,Cc1ccc2[nH]c(C)c(CC(=O)O)c2c1,train,5,0,1,449566 +pos,POS-C025636,Cc1ccc2[nH]c(CNCCCOc3ccccc3)cc(=O)c2c1,train,8,0,1,286844 +pos,POS-C025637,Cc1ccc2[nH]c(N)nc(=O)c2c1Sc1ccncc1,train,8,0,1,509221 +pos,POS-C025638,Cc1ccc2[nH]c(SCC(=O)N3CCOCC3)nc2c1C,train,8,0,1,103086 +pos,POS-C025639,Cc1ccc2[nH]c3c(=O)n(/N=C/c4ccccc4)c(=O)[nH]c3c2c1,train,5,0,1,200567 +pos,POS-C025640,Cc1ccc2[nH]cc(-c3nnnn3-c3ccc(Cl)c(Cl)c3)c2c1,train,5,0,1,116264 +pos,POS-C025641,Cc1ccc2[nH]cc(C(=O)O)c(=O)c2c1,train,6,0,1,21190 +pos,POS-C025644,Cc1ccc2[nH]cc(CCNC(=O)CCC(=O)N3CCSc4c3c(C)nn4-c3ccccc3)c2c1,train,8,0,1,392791 +pos,POS-C025645,Cc1ccc2[nH]cc(CCNC(=O)CCc3nnc(C(=O)Nc4ccccc4)s3)c2c1,train,5,0,1,492132 +pos,POS-C025646,Cc1ccc2[nH]cc(CCNC(=O)CSc3ccccc3)c2c1,train,5,0,1,253414 +pos,POS-C025647,Cc1ccc2[nH]cc(CCNC(=O)c3ccc(N4CCCC4)c(S(=O)(=O)N4CCCC4)c3)c2c1,train,8,0,1,388229 +pos,POS-C025649,Cc1ccc2c(=O)c(C(=O)N3CCC(N4CCCC4)C3)c[nH]c2n1,train,8,0,1,225234 +pos,POS-C025650,Cc1ccc2c(=O)c(C(=O)Nc3ccc(C)c(C)c3)c[nH]c2n1,train,10,0,2,206843 +pos,POS-C025651,Cc1ccc2c(=O)c(C(=O)O)c[nH]c2c1,train,7,0,1,21282 +pos,POS-C025652,Cc1ccc2c(=O)c(C(=O)O)cn(C)c2n1,train,5,0,1,10735 +pos,POS-C025654,Cc1ccc2c(=O)nc(Nc3nc(C)cc(-c4ccccc4)n3)[nH]c2c1,train,13,0,2,481631 +pos,POS-C025655,Cc1ccc2c(Br)cc(Br)c(OC(=O)c3ccccc3)c2n1,train,5,0,1,155799 +pos,POS-C025656,Cc1ccc2c(C(=O)N3CCCCCC3)cc(NC(=O)C3CCC3)cc2n1,train,6,0,1,546144 +pos,POS-C025659,Cc1ccc2c(C)c(C(=O)O)sc2n1,train,8,0,1,9723 +pos,POS-C025660,Cc1ccc2c(CC(=O)N3CCCC(C(=O)O)C3)coc2c1C,train,5,0,1,222832 +pos,POS-C025661,Cc1ccc2c(CCC(=O)O)c[nH]c2c1,train,5,0,1,449591 +pos,POS-C025662,Cc1ccc2c(CN3CCC(C(N)=O)CC3)cc(=O)oc2c1C,train,16,0,2,224398 +pos,POS-C025664,Cc1ccc2c(Cl)c(C(=O)Nc3cc(C)on3)sc2c1,train,8,0,1,56206 +pos,POS-C025665,Cc1ccc2c(Cl)c(C(=O)Nc3ccc(C(N)=O)cc3)sc2c1,train,5,0,1,157394 +pos,POS-C025668,Cc1ccc2c(Cl)c(C(=O)n3nc(C)cc3C)sc2c1,train,5,0,1,85278 +pos,POS-C025670,Cc1ccc2c(Cl)cc(Cl)c(O)c2n1,train,11,0,1,6647 +pos,POS-C025671,Cc1ccc2c(Cn3nnnc3CCc3ccccc3)cc(=O)oc2c1,train,5,0,1,278194 +pos,POS-C025672,Cc1ccc2c(N)c(C(=O)Nc3ccc(C(C)(C)C)cc3)sc2n1,train,5,0,1,256737 +pos,POS-C025673,Cc1ccc2c(N)c(C(=O)c3ccc4c(c3)OCO4)sc2n1,train,5,0,1,117559 +pos,POS-C025674,Cc1ccc2c(N3CCN(CCc4cccc(N5CCNC5=O)c4)CC3)cccc2n1,train,8,0,1,379580 +pos,POS-C025679,Cc1ccc2c(NS(=O)(=O)c3ccccc3Cl)cccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCNC2)n1,train,8,0,1,408459 +pos,POS-C025680,Cc1ccc2c(Nc3ccc(Cl)cc3)nccc2c1Nc1ncccc1-c1ncnc2nc[nH]c12,train,5,0,1,383157 +pos,POS-C025681,Cc1ccc2c(Nc3ccc(O)cc3)c(C(=O)OC(C)C)cnc2n1,train,8,0,1,533689 +pos,POS-C025682,Cc1ccc2c(Nc3cccc(C)c3C)c(-c3nc(C)no3)cnc2n1,train,14,0,2,280547 +pos,POS-C025684,Cc1ccc2c(Nc3cccc(OC(F)(F)F)c3)nccc2c1Nc1ncccc1-c1ncnc2nc[nH]c12,train,4,0,1,390583 +pos,POS-C025685,Cc1ccc2c(c1)-c1cc(C)nn1C(c1c(F)cccc1Cl)N2,train,8,0,1,527353 +pos,POS-C025686,Cc1ccc2c(c1)C(=O)N(C(C)C(=O)Nc1ccc(F)c(NS(C)(=O)=O)c1)C2=O,train,8,0,1,245768 +pos,POS-C025688,Cc1ccc2c(c1)C(=O)N(C(C)C(=O)Nc1ccnc(C)n1)C2=O,train,8,0,1,165102 +pos,POS-C025689,Cc1ccc2c(c1)C(=O)N(C)c1cnc(Cl)nc1N2C,train,5,0,1,59017 +pos,POS-C025690,Cc1ccc2c(c1)C(=O)N(CC(=O)N(CCC1CCCCC1)CC(N)=O)C2=O,train,5,0,1,323114 +pos,POS-C025692,Cc1ccc2c(c1)C(=O)NC1(CCN(C(=O)c3ccc4c(c3)OCO4)CC1)N2C,train,8,0,1,336374 +pos,POS-C025696,Cc1ccc2c(c1)C1(CCN(CCc3nc(-c4ccccc4)oc3C)CC1)OC(=O)N2,train,24,0,1,378093 +pos,POS-C025697,Cc1ccc2c(c1)C1(CCNCC1)C(=O)N2,train,7,0,1,451869 +pos,POS-C025700,Cc1ccc2c(c1)CCC2NC(=O)Cc1c(C)n[nH]c1C,train,8,0,1,182837 +pos,POS-C025701,Cc1ccc2c(c1)CCC2NS(=O)(=O)c1c(C)cnn1C,train,5,0,1,102812 +pos,POS-C025702,Cc1ccc2c(c1)CCCN2C(=O)c1ccc(=O)n(Cc2ccc(F)cc2)n1,train,5,0,1,331232 +pos,POS-C025704,Cc1ccc2c(c1)N(C(=O)COC(=O)c1ccc(C)s1)CCO2,train,10,0,2,169632 +pos,POS-C025705,Cc1ccc2c(c1)N(C)C(=O)c1cc(NS(=O)(=O)Cc3ccccc3Cl)ccc1O2,train,8,0,1,489185 +pos,POS-C025706,Cc1ccc2c(c1)N(Cc1ccc(C#N)cc1)C(=O)c1cccnc1O2,train,10,0,2,302938 +pos,POS-C025707,Cc1ccc2c(c1)N(Cc1nnc3n1CCOCC3)CC2,train,8,0,1,143234 +pos,POS-C025708,Cc1ccc2c(c1)N=C1C(CC(=O)N1Cc1ccccc1)S2,train,8,0,1,527887 +pos,POS-C025709,Cc1ccc2c(c1)NC(=O)C(CC(=O)NCCCN(C)C)S2,train,8,0,1,150549 +pos,POS-C025711,Cc1ccc2c(c1)NC(=O)c1cc(NC(=O)C3CC3)ccc1O2,train,10,0,2,204092 +pos,POS-C025712,Cc1ccc2c(c1)NC(SCc1ccccc1Cl)=NS2(=O)=O,train,5,0,1,85247 +pos,POS-C025716,Cc1ccc2c(c1)c(=O)c(C(=O)c1ccccc1)cn2Cc1ccccc1F,train,8,0,1,548459 +pos,POS-C025717,Cc1ccc2c(c1)c(=O)c1c(n2C)CCN(CC(=O)Nc2ccccc2Cl)C1,train,8,0,1,333357 +pos,POS-C025718,Cc1ccc2c(c1)c(C)c(C)n2CC(O)CN1CCOCC1,train,13,0,2,234722 +pos,POS-C025719,Cc1ccc2c(c1)c1c(n2CCc2ccc(C)nc2)CCN(C)C1,train,8,0,1,319798 +pos,POS-C025722,Cc1ccc2c(c1)ncn2CC(=O)O,train,8,0,1,339 +pos,POS-C025723,Cc1ccc2c(c1)sc1nc(=O)n(-c3ccc(Cl)cc3)c(=O)n12,train,5,0,1,115862 +pos,POS-C025725,Cc1ccc2c(ccn2CCC(=O)O)c1,train,5,0,1,449576 +pos,POS-C025726,Cc1ccc2cc(-c3c(C)ccc(C(=O)c4c(-c5ccccc5)n(C)n(-c5ccccc5)c4=O)c3N)ccc2n1,train,5,0,1,413645 +pos,POS-C025728,Cc1ccc2cc(C(=O)N3CC(C)OC4(CCOCC4)C3)ccc2n1,train,6,0,1,483826 +pos,POS-C025729,Cc1ccc2cc(C(=O)O)c(C)nc2c1,train,7,0,1,23038 +pos,POS-C025732,Cc1ccc2cc(CCC(=O)N3CCCN(c4ncccn4)CC3)c(=O)[nH]c2c1,train,5,0,1,339979 +pos,POS-C025734,Cc1ccc2cc(CN(C)C(=O)c3cccc(Cl)c3)c(=O)[nH]c2c1,train,5,0,1,242753 +pos,POS-C025735,Cc1ccc2cc(S(=O)(=O)N3CCC(C)CC3)ccc2c1,train,8,0,1,185320 +pos,POS-C025737,Cc1ccc2cc(S(=O)(=O)NCCCN3CCOCC3)ccc2c1,train,7,0,1,231001 +pos,POS-C025738,Cc1ccc2cc(S(=O)(=O)NCCn3nc(C)c(Cl)c3C)ccc2c1,train,8,0,1,529990 +pos,POS-C025739,Cc1ccc2cc(S(=O)(=O)n3nc(C)cc3C)ccc2c1,train,5,0,1,127004 +pos,POS-C025740,Cc1ccc2cccc(C(=O)O)c2n1,train,8,0,1,448757 +pos,POS-C025741,Cc1ccc2cccc(NC(=O)C(C)Oc3ccc(C)c(C)c3)c2n1,train,5,0,1,313060 +pos,POS-C025742,Cc1ccc2cccc(NC(=O)COc3ccccc3Cl)c2n1,train,5,0,1,527426 +pos,POS-C025744,Cc1ccc2cccc(NC(=O)c3ccc(OC(C)C)cc3)c2n1,train,8,0,1,282186 +pos,POS-C025745,Cc1ccc2cccc(NC(=O)c3ccc4c(c3)OCCO4)c2n1,train,8,0,1,241709 +pos,POS-C025746,Cc1ccc2cccc(OCC(=O)c3ccc(C)c(C)c3)c2n1,train,8,0,1,482233 +pos,POS-C025747,Cc1ccc2cccc(S(=O)(=O)NC(C)C3CCC3)c2n1,train,8,0,1,142220 +pos,POS-C025748,Cc1ccc2nc(-c3ccc(-c4ccccc4)cc3)oc(=O)c2c1,train,5,0,1,303076 +pos,POS-C025749,Cc1ccc2nc(-c3ccc(NC(=O)Cc4cccs4)cc3)[nH]c2c1,train,15,0,2,481520 +pos,POS-C025750,Cc1ccc2nc(-c3ccc(NC(=O)c4cccnc4)cc3)sc2c1,train,6,0,1,274877 +pos,POS-C025752,Cc1ccc2nc(-c3ccccc3)cc(C(=O)N3CCCCC3)c2c1,train,6,0,1,333946 +pos,POS-C025753,Cc1ccc2nc(-c3ccccc3)nc(-c3ccc(N)cc3)c2c1,train,6,0,1,304247 +pos,POS-C025754,Cc1ccc2nc(-c3cccnc3)cc(C(=O)N3CCCC3CC3(C)NC(=O)NC3=O)c2c1,train,8,0,1,376806 +pos,POS-C025755,Cc1ccc2nc(C(=O)N3CCCC3)cc(Nc3ccccc3)c2c1,train,8,0,1,310945 +pos,POS-C025756,Cc1ccc2nc(C(=O)N3CCN(c4ccccc4C)CC3)cn2c1,train,5,0,1,539566 +pos,POS-C025758,Cc1ccc2nc(C(=O)NCc3ccc4c(c3)OCO4)cn2c1,train,5,0,1,466127 +pos,POS-C025760,Cc1ccc2nc(C)c(C(=O)N(C)Cc3ccc(F)cc3)n2c1,train,6,0,1,529116 +pos,POS-C025761,Cc1ccc2nc(C)c(C(=O)N/N=C/c3c[nH]c4ccccc34)cc2c1,train,8,0,1,305655 +pos,POS-C025763,Cc1ccc2nc(C)c(C(=O)N/N=C/c3cccnc3)cc2c1,train,16,0,2,528014 +pos,POS-C025764,Cc1ccc2nc(C)c(C(=O)NCC3CC3)cc2c1,train,5,0,1,134421 +pos,POS-C025766,Cc1ccc2nc(C)c(NC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)c(=O)n2c1,train,5,0,1,254280 +pos,POS-C025768,Cc1ccc2nc(C)cc(C(=O)OC(C)C(=O)c3ccccc3)c2c1,train,6,0,1,307660 +pos,POS-C025770,Cc1ccc2nc(C)ccc2c1,train,7,0,1,447817 +pos,POS-C025772,Cc1ccc2nc(CNC(=O)NC3CCC4(CCOCC4)CC3)cn2c1,train,8,0,1,299232 +pos,POS-C025773,Cc1ccc2nc(CNc3cc(-c4ccccn4)nc(C)n3)cn2c1,train,8,0,1,247366 +pos,POS-C025774,Cc1ccc2nc(COc3ccccc3C(=O)NCCCN3CCCC(C(N)=O)C3)cn2c1,train,8,0,1,380833 +pos,POS-C025775,Cc1ccc2nc(CSc3nc4c(cc3C#N)CCCC4)[nH]c2c1,train,7,0,1,247351 +pos,POS-C025776,Cc1ccc2nc(N3CCC(COc4cnccn4)CC3)sc2c1,train,5,0,1,219476 +pos,POS-C025777,Cc1ccc2nc(N3CCN(C)CC3)c(-c3noc(-c4ccccc4)n3)cc2c1,train,8,0,1,492103 +pos,POS-C025778,Cc1ccc2nc(N3CCS(=O)(=O)c4ccccc4C3)nc(NCC3(N)COC3)c2c1,train,5,0,1,340052 +pos,POS-C025779,Cc1ccc2nc(NC(=O)C3C4CC5OC(=O)C3C5C4)sc2c1,train,8,0,1,466659 +pos,POS-C025780,Cc1ccc2nc(NC(=O)C3CC3c3ccccc3)sc2c1,train,8,0,1,527963 +pos,POS-C025782,Cc1ccc2nc(NC(=O)CN3CCC(C(N)=O)CC3)sc2c1,train,5,0,1,143458 +pos,POS-C025783,Cc1ccc2nc(NC(=O)COc3cccc4ccccc34)sc2c1,train,8,0,1,275482 +pos,POS-C025786,Cc1ccc2nc(NC(=O)Nc3ccc(F)cc3)sc2c1,train,8,0,1,83783 +pos,POS-C025787,Cc1ccc2nc(NC(=O)c3cc4nc(C)ccc4o3)sc2c1,train,5,0,1,158021 +pos,POS-C025788,Cc1ccc2nc(NC(C)(C)CO)nc(-c3ccccc3)c2c1,train,9,0,1,255685 +pos,POS-C025789,Cc1ccc2nc(NCC(=O)OC(C)C)nc(-c3ccccc3)c2c1,train,8,0,1,284947 +pos,POS-C025791,Cc1ccc2nc(NCCN)c3ncc(C)n3c2c1,train,16,0,1,69611 +pos,POS-C025794,Cc1ccc2nc(SCC(=O)N(C(C)C)C(C)C)[nH]c2c1,train,8,0,1,151227 +pos,POS-C025795,Cc1ccc2nc(SCC(=O)Nc3ccc(C)c(C)c3)[nH]c2c1,train,8,0,1,214346 +pos,POS-C025796,Cc1ccc2nc(SCc3ccc(Br)cc3)[nH]c2c1,train,8,0,1,456081 +pos,POS-C025797,Cc1ccc2nc3c(cc(C(=O)N4CCc5ccccc5C4)n3C)c(=O)n2c1,train,5,0,1,331889 +pos,POS-C025801,Cc1ccc2ncc(C(=O)NC(C)c3ccc4c(c3)CC(=O)N4)n2c1,train,8,0,1,246949 +pos,POS-C025803,Cc1ccc2ncc(C(=O)O)c(=O)n2c1,train,5,0,1,8451 +pos,POS-C025804,Cc1ccc2ncc(C(=O)O)n2c1,train,7,0,1,445247 +pos,POS-C025805,Cc1ccc2ncc3c(=O)n(CC(=O)Nc4ccccc4)[nH]c3c2c1,train,8,0,1,242041 +pos,POS-C025807,Cc1ccc2ncn(CC(=O)O)c2c1,train,8,0,1,317 +pos,POS-C025808,Cc1ccc2ncnc(N3CCN(CC(C)(C)O)CC3C)c2c1,train,8,0,1,531648 +pos,POS-C025809,Cc1ccc2ncnc(N3Cc4nc(C)[nH]c(=O)c4C3)c2c1,train,5,0,1,124667 +pos,POS-C025810,Cc1ccc2ncnc(NC3CC(=O)N(C)C3)c2c1,train,8,0,1,66995 +pos,POS-C025811,Cc1ccc2ncnc(NC3CCN(C4CCOC4)CC3)c2c1,train,8,0,1,476120 +pos,POS-C025812,Cc1ccc2ncnc(NCC3(S(C)(=O)=O)CC3)c2c1,train,8,0,1,68849 +pos,POS-C025813,Cc1ccc2ncnc(Oc3ccc(-n4cncn4)cc3)c2c1,train,8,0,1,465626 +pos,POS-C025815,Cc1ccc2nsnc2c1NC(=O)c1cccc2ccccc12,train,5,0,1,199316 +pos,POS-C025816,Cc1ccc2oc(-c3ccccc3)cc(=O)c2c1,train,6,0,1,117828 +pos,POS-C025817,Cc1ccc2oc(=O)ccc2c1,train,5,0,1,447568 +pos,POS-C025820,Cc1ccc2oc(C(=O)NCc3ccc(Cl)cc3)cc2n1,train,7,0,1,118480 +pos,POS-C025821,Cc1ccc2oc(C(=O)Nc3ccc(C(F)(F)F)cc3)cc2n1,train,8,0,1,116492 +pos,POS-C025822,Cc1ccc2oc(C(=O)Nc3cccc(Br)c3)cc2n1,train,6,0,1,81992 +pos,POS-C025823,Cc1ccc2oc(C(=O)Nc3cccc(Cl)c3C)cc2n1,train,6,0,1,118500 +pos,POS-C025824,Cc1ccc2oc(C(=O)O)cc(=O)c2c1,train,5,0,1,20300 +pos,POS-C025825,Cc1ccc2oc(N3CCC(C(=O)N4CCOCC4)CC3)nc2c1,train,8,0,1,228141 +pos,POS-C025826,Cc1ccc2oc(N3CCC(c4nc5ccccc5[nH]4)CC3)nc2c1,train,8,0,1,282896 +pos,POS-C025827,Cc1ccc2oc(N3CCN(C(=O)Cc4ccccc4)CC3)nc2n1,train,8,0,1,253993 +pos,POS-C025828,Cc1ccc2oc(N3CCN(CCS(=O)(=O)CC(=O)O)CC3)nc2c1,train,8,0,1,146049 +pos,POS-C025830,Cc1ccc2oc(Nc3ncc(C(=O)Nc4ccccc4C)c(C)n3)nc2c1,train,5,0,1,307509 +pos,POS-C025831,Cc1ccc2occ(/C=N/NC(=O)COc3ccccc3-c3ccnn3-c3ccccc3)c(=O)c2c1,train,5,0,1,397575 +pos,POS-C025832,Cc1ccc2onc(CC(=O)Nc3ccc4ccccc4c3)c2c1,train,8,0,1,537247 +pos,POS-C025833,Cc1ccc2sc(-c3ccc(NC(=O)C4CC4)cc3)nc2c1,train,8,0,1,527947 +pos,POS-C025835,Cc1ccc2sc(NCCCN3CCOCC3)nc2c1C,train,8,0,1,151235 +pos,POS-C025836,Cc1ccc2scc(N3CCN(Cc4ccccc4)CC3)c(=O)c2c1,train,8,0,1,313377 +pos,POS-C025838,Cc1cccc(-c2[nH]c(C(C)(C)C)nc2-c2ccc3nccnc3c2)n1,train,4,0,1,311518 +pos,POS-C025839,Cc1cccc(-c2[nH]c(C34CCC(C(N)=O)(CC3)CC4)nc2-c2ccc3c(c2)OCO3)n1,train,6,0,1,377333 +pos,POS-C025840,Cc1cccc(-c2[nH]c(CNc3ccccc3F)nc2-c2ccc3ncnn3c2)n1,train,8,0,1,329274 +pos,POS-C025843,Cc1cccc(-c2[nH]ncc2-c2ccnc3ccccc23)n1,train,6,0,1,200468 +pos,POS-C025844,Cc1cccc(-c2cc(C(=O)N3CCN(C)CC3)c3ccccc3n2)c1,train,8,0,1,335862 +pos,POS-C025845,Cc1cccc(-c2cc(C(F)(F)F)nc(NNC(N)=S)n2)c1,train,5,0,1,38183 +pos,POS-C025846,Cc1cccc(-c2cc3ccc(N(C)C)cc3c(NC(=O)CCC(=O)O)n2)c1,train,8,0,2,336143 +pos,POS-C025847,Cc1cccc(-c2cc3n(n2)CCCN(C(=O)c2ccoc2)C3)c1,train,8,0,1,249346 +pos,POS-C025849,Cc1cccc(-c2ccc(C(=O)O)c(=O)[nH]2)c1,train,6,0,1,37478 +pos,POS-C025850,Cc1cccc(-c2cccc(C(=O)N3C[C@H](CO)[C@@H](CO)C3)c2)c1,train,8,0,1,291083 +pos,POS-C025852,Cc1cccc(-c2cncc(C(=O)NC3CCOC3)c2)c1,train,8,0,1,171377 +pos,POS-C025853,Cc1cccc(-c2cncc(C(=O)N[C@H](C)c3ncccc3F)c2)c1,train,8,0,1,277567 +pos,POS-C025854,Cc1cccc(-c2nc(C#N)c(NCc3ccccc3Cl)o2)c1,train,8,0,1,199805 +pos,POS-C025856,Cc1cccc(-c2nc(C(=O)O)c(C)[nH]2)c1,train,6,0,1,24136 +pos,POS-C025857,Cc1cccc(-c2nc(C)c(CCNC(=O)c3ccco3)s2)c1,train,6,0,1,209920 +pos,POS-C025859,Cc1cccc(-c2nc(CC(=O)O)cs2)c1,train,8,0,1,23095 +pos,POS-C025861,Cc1cccc(-c2nc(Cn3nnc(C(=O)NCc4cccc(Cl)c4)c3C)c(C)o2)c1,train,5,0,1,350491 +pos,POS-C025863,Cc1cccc(-c2nc3c(c(SCC(=O)N(C)C)n2)CCCC3)c1,train,16,0,2,262566 +pos,POS-C025864,Cc1cccc(-c2nc3cc(NC(=O)c4ccccn4)ccc3o2)c1,train,5,0,1,274777 +pos,POS-C025865,Cc1cccc(-c2nc3ccccc3c(=O)n2NC(=S)N(C)C)c1,train,8,0,1,211898 +pos,POS-C025867,Cc1cccc(-c2nc3nc(C)cc(N(CCO)CCO)n3n2)c1,train,6,0,1,184709 +pos,POS-C025869,Cc1cccc(-c2nc3nc(CN4CCCC4)cc(=O)n3[nH]2)c1,train,13,0,2,176853 +pos,POS-C025871,Cc1cccc(-c2ncccc2CNC(=O)c2ccc3c(c2)OCO3)c1,train,8,0,1,305441 +pos,POS-C025872,Cc1cccc(-c2ncccc2CNS(=O)(=O)c2cccs2)c1,train,8,0,1,164728 +pos,POS-C025873,Cc1cccc(-c2nn3c(c2-c2ccnc4ccc(C(N)=O)cc24)CCC3)n1,train,5,0,1,330723 +pos,POS-C025874,Cc1cccc(-c2nnc(-c3ccccc3)n2-c2ccccc2)c1,train,5,0,1,304253 +pos,POS-C025875,Cc1cccc(-c2nnc(-c3nc(NCCc4cnc[nH]4)c4ccccc4n3)o2)c1,train,8,0,1,330790 +pos,POS-C025878,Cc1cccc(-c2nnc(C)c(N3CCN(c4ccccn4)CC3)n2)c1,train,8,0,1,288043 +pos,POS-C025879,Cc1cccc(-c2nnc(SCC(=O)N3CCCC3)o2)c1,train,8,0,1,96431 +pos,POS-C025880,Cc1cccc(-c2nnc(SCC(=O)c3cccs3)o2)c1,train,8,0,1,456040 +pos,POS-C025881,Cc1cccc(-c2nnc3n2CC(C(=O)Nc2cc(C)ccn2)CC3)c1,train,8,0,1,285207 +pos,POS-C025883,Cc1cccc(-c2nnc3sc(Cc4noc5ccccc45)nn23)c1,train,8,0,1,199408 +pos,POS-C025884,Cc1cccc(-c2noc(-c3ccc(N4CCN(C)CC4)nc3)n2)c1,train,5,0,1,257050 +pos,POS-C025885,Cc1cccc(-c2noc(C3CCCN3C(=O)C(C)c3ccccc3)n2)c1,train,8,0,1,336012 +pos,POS-C025887,Cc1cccc(-c2noc(C3CCCN3C(=O)COc3ccc(Cl)cc3C)n2)c1,train,8,0,1,545108 +pos,POS-C025888,Cc1cccc(-c2noc(C3CCCN3C(=O)NCC3CCCO3)n2)c1,train,5,0,1,535777 +pos,POS-C025889,Cc1cccc(-c2noc(C3CCCN3S(=O)(=O)c3cc(C)c(C)cc3C)n2)c1,train,5,0,1,339564 +pos,POS-C025890,Cc1cccc(-c2noc(CC3CCN(C(=O)OCCF)CC3)n2)n1,train,8,0,1,525428 +pos,POS-C025893,Cc1cccc(-n2c(-c3ccccc3C)nc3ccccc3c2=O)c1,train,6,0,1,329348 +pos,POS-C025895,Cc1cccc(-n2c(C)nnc2SCCOc2ccccc2)c1,train,8,0,1,214295 +pos,POS-C025896,Cc1cccc(-n2cc(C(=O)N3CCC(C(=O)O)C3)nn2)c1,train,5,0,1,457521 +pos,POS-C025897,Cc1cccc(-n2cc(C(=O)O)nn2)c1,train,8,0,1,9381 +pos,POS-C025899,Cc1cccc(-n2nc3c(c2NC(=O)Cc2cccs2)CSC3)c1C,train,5,0,1,249966 +pos,POS-C025900,Cc1cccc(-n2ncc(C(=O)O)c2C)c1,train,8,0,1,24266 +pos,POS-C025902,Cc1cccc(-n2ncc3c(NCc4cccnc4)ncnc32)c1,train,8,0,1,528156 +pos,POS-C025904,Cc1cccc(-n2nnc(C(=O)O)c2C)c1,train,8,0,1,11676 +pos,POS-C025905,Cc1cccc(/C=N/Nc2cc(N3CCOCC3)n3nc(-c4ccncc4)cc3n2)c1,train,8,0,1,352899 +pos,POS-C025906,Cc1cccc(/C=N/Nc2cc(N3CCOCC3)nc(OCCc3ccccn3)n2)c1,train,13,0,1,356382 +pos,POS-C025907,Cc1cccc(/C=N/Nc2nnc3c4ccccc4n(C)c3n2)n1,train,8,0,1,162915 +pos,POS-C025908,Cc1cccc(=O)n1CC(C)(O)C(=O)O,train,8,0,1,3975 +pos,POS-C025909,Cc1cccc(C#C[C@]2(O)CCC[C@H]3NCC[C@H]32)c1,train,5,0,1,185271 +pos,POS-C025911,Cc1cccc(C(=O)N(C(=O)c2cccc(C)c2)c2ncccn2)c1,train,5,0,1,276651 +pos,POS-C025913,Cc1cccc(C(=O)N2C(C(=O)N(C)C)C[C@@H]3OCC[C@@H]32)n1,train,7,0,1,145382 +pos,POS-C025916,Cc1cccc(C(=O)N2CCCCC2C(=O)O)c1,train,8,0,1,70176 +pos,POS-C025917,Cc1cccc(C(=O)N2CCCCC2C(=O)O)c1C,train,8,0,1,104626 +pos,POS-C025918,Cc1cccc(C(=O)N2CCCCC2C(=O)O)n1,train,8,0,1,45504 +pos,POS-C025919,Cc1cccc(C(=O)N2CCCN(C(=O)c3cccc(C)c3)CC2)c1,train,8,0,1,317633 +pos,POS-C025920,Cc1cccc(C(=O)N2CCC[C@@H]2C(=O)O)c1,train,7,0,1,44286 +pos,POS-C025921,Cc1cccc(C(=O)N2CCN(C(=O)CN3CCCC3)CC2)n1,train,8,0,1,470988 +pos,POS-C025923,Cc1cccc(C(=O)N2CCn3cnnc3C2)c1Cl,train,5,0,1,39623 +pos,POS-C025925,Cc1cccc(C(=O)N2N=C(c3ccncc3)CC2(O)C(F)(F)F)c1,train,8,0,1,159255 +pos,POS-C025926,Cc1cccc(C(=O)NC(=S)NNC(=O)Cc2ccccc2)c1,train,5,0,1,167381 +pos,POS-C025927,Cc1cccc(C(=O)NC(C)(C)c2nc(C)cs2)n1,train,8,0,1,69553 +pos,POS-C025928,Cc1cccc(C(=O)NC(C)(C)c2noc(C)n2)n1,train,8,0,1,45915 +pos,POS-C025929,Cc1cccc(C(=O)NC(CC(C)C)C(=O)O)c1,train,5,0,1,74598 +pos,POS-C025930,Cc1cccc(C(=O)NC(c2nnc(SCC(=O)Nc3nccs3)n2C)C(C)C)c1,train,6,0,1,293695 +pos,POS-C025931,Cc1cccc(C(=O)NC2(C(=O)O)CCC2)c1,train,8,0,1,44381 +pos,POS-C025932,Cc1cccc(C(=O)NC2(C)CCN(C(=O)c3cccc(C)c3C)C2)c1C,train,8,0,1,357621 +pos,POS-C025933,Cc1cccc(C(=O)NC2CCC(C(=O)O)C2)c1,train,8,0,1,70189 +pos,POS-C025935,Cc1cccc(C(=O)NCC(=O)NCC2(C(=O)O)CCC2)c1,train,5,0,1,142792 +pos,POS-C025936,Cc1cccc(C(=O)NCC(=O)O)c1,train,8,0,1,2056 +pos,POS-C025937,Cc1cccc(C(=O)NCC(C)NC(=O)c2cccc(C)c2)c1,train,8,0,1,259023 +pos,POS-C025938,Cc1cccc(C(=O)NCCc2ccc(C(=O)O)cc2)n1,train,8,0,1,127115 +pos,POS-C025939,Cc1cccc(C(=O)NCCc2cnn(-c3ccccc3)n2)c1F,train,8,0,1,206473 +pos,POS-C025940,Cc1cccc(C(=O)NCCc2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)n2C)c1,train,6,0,1,495276 +pos,POS-C025941,Cc1cccc(C(=O)NCCn2cc(-c3ccccc3)nn2)c1F,train,8,0,1,206481 +pos,POS-C025942,Cc1cccc(C(=O)NCc2cccc(N3CCOCC3)n2)n1,train,8,0,1,180921 +pos,POS-C025943,Cc1cccc(C(=O)NCc2nnc3n2CCC(C(F)(F)F)C3)c1,train,8,0,1,130368 +pos,POS-C025944,Cc1cccc(C(=O)NCc2noc(C3CC3)n2)c1C,train,5,0,1,96268 +pos,POS-C025945,Cc1cccc(C(=O)NNC(=S)NC(=O)c2cccs2)c1,train,4,0,1,59578 +pos,POS-C025946,Cc1cccc(C(=O)N[C@@H]2Cc3ccccc3[C@H]2N)n1,train,5,0,1,517338 +pos,POS-C025947,Cc1cccc(C(=O)Nc2c(-c3ccccc3)nc3cc(C)ccn23)c1,train,8,0,1,330431 +pos,POS-C025948,Cc1cccc(C(=O)Nc2c(C(=O)N3CCC(C)CC3)[nH]c3ccc(C)cc23)c1,train,7,0,1,368019 +pos,POS-C025949,Cc1cccc(C(=O)Nc2c(C(=O)N3CCN(c4ccccn4)CC3)[nH]c3ccccc23)c1,train,5,0,1,384739 +pos,POS-C025951,Cc1cccc(C(=O)Nc2ccc(C(=O)N/N=C/c3cccnc3)cc2)c1,train,8,0,1,305718 +pos,POS-C025952,Cc1cccc(C(=O)Nc2ccc(C(=O)c3ccncc3)cc2)c1,train,6,0,1,537225 +pos,POS-C025953,Cc1cccc(C(=O)Nc2ccc(C(=O)n3nc(C)cc3C)cc2)c1,train,5,0,1,280081 +pos,POS-C025955,Cc1cccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c1,train,5,0,1,217841 +pos,POS-C025956,Cc1cccc(C(=O)Nc2cccc(OC(=O)c3cccc(C)c3)c2)c1,train,8,0,1,330898 +pos,POS-C025958,Cc1cccc(C(=O)Nc2nnc(-c3c(C)cc(C)cc3C)s2)c1,train,5,0,1,249881 +pos,POS-C025961,Cc1cccc(C(=O)O)c1NC(=O)c1ccoc1C,train,5,0,1,59953 +pos,POS-C025963,Cc1cccc(C(C)C)c1NC(=O)c1cnc(N)cn1,train,8,0,1,99925 +pos,POS-C025964,Cc1cccc(C(C)c2cnc[nH]2)c1C,train,32,0,1,45353 +pos,POS-C025966,Cc1cccc(C(CNC(=O)N2CCOCC2)N2CCOCC2)c1,train,8,0,1,236054 +pos,POS-C025969,Cc1cccc(C(NS(=O)(=O)CC2CCCCO2)C(=O)O)c1,train,5,0,1,109745 +pos,POS-C025970,Cc1cccc(C(O)(C(=O)NN2CCCCC2)c2cccc(C)c2)c1,train,13,0,2,487981 +pos,POS-C025971,Cc1cccc(C(c2sc3nc(C)nn3c2O)N2CC(C)OC(C)C2)c1,train,5,0,1,265531 +pos,POS-C025972,Cc1cccc(C)c1-n1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n2c3ccccc3nc12,train,4,0,1,408637 +pos,POS-C025973,Cc1cccc(C)c1-n1nnc(C(=O)NCC2CCCO2)c1C,train,7,0,1,188157 +pos,POS-C025975,Cc1cccc(C)c1-n1nnnc1SCSc1nnnn1-c1c(C)cccc1C,train,8,0,1,254490 +pos,POS-C025976,Cc1cccc(C)c1C(=O)N1CCCC(C(=O)O)C1,train,8,0,1,104651 +pos,POS-C025977,Cc1cccc(C)c1CCNC(=O)C1CCNC(=O)C1,train,5,0,1,463865 +pos,POS-C025981,Cc1cccc(C)c1Cn1nnc(C2(C(F)(F)F)CCCN2)n1,train,8,0,1,98706 +pos,POS-C025982,Cc1cccc(C)c1N(CC(=O)Nc1ccc(-c2ncon2)cc1)C(=O)C1CCS(=O)(=O)CC1,train,13,0,1,367496 +pos,POS-C025983,Cc1cccc(C)c1N1CCN(C(=O)CN2CCCC2=O)CC1,train,10,0,2,232972 +pos,POS-C025986,Cc1cccc(C)c1NC(=O)C(C)N,train,13,0,1,17321 +pos,POS-C025987,Cc1cccc(C)c1NC(=O)C1=Cc2cc(Cl)ccc2OC=C1,train,8,0,1,241046 +pos,POS-C025989,Cc1cccc(C)c1NC(=O)C1CCCCN1C,train,29,0,1,110023 +pos,POS-C025990,Cc1cccc(C)c1NC(=O)CC1CSc2nccc(=O)n21,train,5,0,1,517466 +pos,POS-C025991,Cc1cccc(C)c1NC(=O)CN1CCCC1=O,train,5,0,1,71504 +pos,POS-C025992,Cc1cccc(C)c1NC(=O)CN1CCCCCC1,train,8,0,1,152397 +pos,POS-C025994,Cc1cccc(C)c1NC(=O)CNC(=O)c1ccc2[nH]ncc2c1,train,5,0,1,472867 +pos,POS-C025996,Cc1cccc(C)c1NC(=O)CSc1cccc2cccnc12,train,8,0,1,478551 +pos,POS-C025998,Cc1cccc(C)c1NC(=O)CSc1ncnc2nc[nH]c12,train,5,0,1,513191 +pos,POS-C025999,Cc1cccc(C)c1NC(=O)c1ccc(OCC2CCCO2)cc1,train,8,0,1,291136 +pos,POS-C026000,Cc1cccc(C)c1NC(=O)c1ccccc1C(=O)O,train,5,0,1,125087 +pos,POS-C026001,Cc1cccc(C)c1NC(=O)c1ccccc1NC(=O)c1ccccc1,train,5,0,1,331519 +pos,POS-C026002,Cc1cccc(C)c1NC(=O)c1cnn(CCN2CCCCC2)c1,train,8,0,1,268771 +pos,POS-C026004,Cc1cccc(C)c1NCC(=O)O,train,8,0,1,3714 +pos,POS-C026005,Cc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=O)C2CC2)cc1,train,4,0,1,217773 +pos,POS-C026007,Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N1CCCNC1=O,train,13,0,1,417347 +pos,POS-C026009,Cc1cccc(C)c1OCC(=O)Nc1nnc(C2CCCO2)s1,train,8,0,1,139005 +pos,POS-C026010,Cc1cccc(C)c1OCC(C)N,train,13,0,1,18175 +pos,POS-C026011,Cc1cccc(C)c1OCC(O)CN1CCc2ccccc2C1,train,8,0,1,295847 +pos,POS-C026012,Cc1cccc(C)c1OCC(O)CNC1CCCC12CCOCC2,train,8,0,1,301756 +pos,POS-C026014,Cc1cccc(C)c1OCCNC(=O)CCC(=O)c1ccccc1,train,5,0,1,291150 +pos,POS-C026015,Cc1cccc(C)c1OCc1cc(C(=O)N2CCC(c3ccncc3)CC2)no1,train,5,0,1,354829 +pos,POS-C026016,Cc1cccc(C)c1OCc1nn2c(-c3ccccn3)nnc2s1,train,8,0,1,162828 +pos,POS-C026017,Cc1cccc(C2(C(=O)N3CCC(S(N)(=O)=O)C3)CC2)c1,train,5,0,1,459519 +pos,POS-C026018,Cc1cccc(C2(C(=O)N3CCCC(S(C)(=O)=O)C3)CCCC2)c1,train,8,0,1,270931 +pos,POS-C026019,Cc1cccc(C2(C(=O)O)CCNCC2)c1,train,8,0,1,452198 +pos,POS-C026021,Cc1cccc(C2(NC(=O)C3CCS(=O)(=O)c4ccccc43)CCCC2)c1,train,5,0,1,340376 +pos,POS-C026022,Cc1cccc(C2=NC3(CCN(C(=O)Nc4ccccc4C(F)(F)F)CC3)NC2=O)c1,train,8,0,1,489542 +pos,POS-C026023,Cc1cccc(C2=N[C@H](C(C)C)CO2)c1NS(C)(=O)=O,train,8,0,1,75386 +pos,POS-C026024,Cc1cccc(C2CC(=O)c3c(C)nc(N4CCN(CCO)CC4)nc3C2)c1,train,8,0,1,343319 +pos,POS-C026025,Cc1cccc(C2CC2)c1Oc1nnc(Cl)cc1OC(=O)N1CCOCC1,train,8,0,1,251332 +pos,POS-C026027,Cc1cccc(C2CCCN2C(=O)c2csc(=O)[nH]2)c1C,train,5,0,1,134568 +pos,POS-C026028,Cc1cccc(C2CCCN2CC(=O)O)c1C,train,8,0,1,74559 +pos,POS-C026029,Cc1cccc(C2CCCN2S(=O)(=O)c2cnn3c2OCCC3)c1,train,8,0,1,183648 +pos,POS-C026030,Cc1cccc(CC(=O)N2C3CCC2CC(S(C)(=O)=O)C3)c1,train,4,0,1,191859 +pos,POS-C026031,Cc1cccc(CC(=O)N2CC(S(=O)(=O)CC(C)C)C2)c1,train,13,0,2,464244 +pos,POS-C026032,Cc1cccc(CC(=O)N2CC(n3c(C4CC4)nc4ccccc43)C2)c1,train,8,0,1,335846 +pos,POS-C026035,Cc1cccc(CC(=O)N2CCC(Oc3ncccc3Br)C2)c1,train,8,0,1,529462 +pos,POS-C026037,Cc1cccc(CC(=O)N2CCC(S(=O)(=O)c3ccccc3)C2)c1,train,5,0,1,257598 +pos,POS-C026039,Cc1cccc(CC(=O)N2CCCN(C3CCN(Cc4ccc(F)cc4)C3=O)CC2)c1,train,5,0,1,379794 +pos,POS-C026040,Cc1cccc(CC(=O)N2CCCN(C3CCOC3)CC2)c1,train,8,0,1,234767 +pos,POS-C026041,Cc1cccc(CC(=O)N2CCN(CC(O)c3cccs3)CC2)c1,train,8,0,1,535619 +pos,POS-C026042,Cc1cccc(CC(=O)N2CCc3c2ccc(-c2cn(C)c4ncnc(N)c24)c3F)n1,train,5,0,1,349847 +pos,POS-C026043,Cc1cccc(CC(=O)NC2(C(=O)O)CCCC2)c1,train,5,0,1,104576 +pos,POS-C026044,Cc1cccc(CC(=O)NC2CCN(Cc3ccsc3)C2)c1,train,8,0,1,224980 +pos,POS-C026045,Cc1cccc(CC(=O)NCC2(N3CCOCC3)CCSCC2)c1,train,8,0,1,481040 +pos,POS-C026046,Cc1cccc(CC(=O)NCC2(O)CCc3ccccc3C2)c1,train,8,0,1,290971 +pos,POS-C026048,Cc1cccc(CC(=O)NCC2CCCN2c2nccs2)c1,train,8,0,1,184127 +pos,POS-C026049,Cc1cccc(CC(=O)NCCCc2cnc3ncnn3c2)c1,train,14,0,2,176861 +pos,POS-C026050,Cc1cccc(CC(=O)NCCn2c(C)cc3ccccc32)c1,train,8,0,1,286740 +pos,POS-C026051,Cc1cccc(CC(=O)NCCn2ccc(-c3ccccn3)n2)c1,train,8,0,1,253802 +pos,POS-C026053,Cc1cccc(CC(=O)Nc2cc(-c3cccs3)nn2-c2nc(=O)c3c([nH]2)CCCC3)c1,train,5,0,1,364880 +pos,POS-C026054,Cc1cccc(CC(=O)Nc2ccc(C)c(N3CCCCC3=O)c2)c1,train,8,0,1,317569 +pos,POS-C026055,Cc1cccc(CC(=O)Nc2ccc3c(c2)N(C(=O)C(C)(C)C)CC3)c1,train,8,0,1,340771 +pos,POS-C026056,Cc1cccc(CC(N)C(=O)O)c1,train,8,0,1,3672 +pos,POS-C026057,Cc1cccc(CCC(=O)N2CCC(Oc3cc(C)nc(C)n3)C2)c1,train,9,0,1,295029 +pos,POS-C026058,Cc1cccc(CCC(=O)N2CCC(Oc3ncccn3)C2)c1,train,8,0,1,530614 +pos,POS-C026059,Cc1cccc(CCC(=O)N[C@H](C)c2cccc3ccccc23)c1,train,8,0,1,336877 +pos,POS-C026060,Cc1cccc(CCN2CCC(C(=O)c3ccc(NS(C)(=O)=O)cc3)CC2)n1,train,7,0,1,323048 +pos,POS-C026061,Cc1cccc(CCN2CCN(C(=O)CN3CCOCC3)CC2)n1,train,8,0,1,532060 +pos,POS-C026062,Cc1cccc(CCNC(=O)N(C)Cc2nc3ccccc3c(=O)[nH]2)c1,train,8,0,1,287606 +pos,POS-C026063,Cc1cccc(CCNC(=O)N2CCc3ccc(O)cc3C2)c1,train,5,0,1,258797 +pos,POS-C026065,Cc1cccc(CCc2nc(CC(=O)NC3CCCCC3)no2)c1,train,8,0,1,266839 +pos,POS-C026066,Cc1cccc(CN(C)C(=O)c2cnn3ccc(C)cc23)c1,train,8,0,1,213410 +pos,POS-C026067,Cc1cccc(CN2CC(Oc3ccnc(C(F)(F)F)c3)C2)n1,train,8,0,1,516784 +pos,POS-C026068,Cc1cccc(CN2CCC(COc3ccc(F)cn3)C2)n1,train,8,0,1,179228 +pos,POS-C026069,Cc1cccc(CN2N=C(C(=O)N3CCOCC3)S(=O)(=O)c3ccc(C)cc32)c1,train,8,0,1,315957 +pos,POS-C026070,Cc1cccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc(-c4cc(C)[nH]n4)o3)CC2)c1,train,8,0,1,546033 +pos,POS-C026071,Cc1cccc(CNC(=O)COC(=O)c2ccc(C)s2)c1,train,5,0,1,132666 +pos,POS-C026072,Cc1cccc(CNC(=O)c2cc(N(C)C)n3nccc3n2)c1,train,8,0,1,177027 +pos,POS-C026075,Cc1cccc(COc2cc(C)cc3oc(=O)c4c(c23)CCC4)c1,train,10,0,2,541710 +pos,POS-C026076,Cc1cccc(COc2ccc(C(=S)N3CCN(C)CC3)cc2)c1,train,16,0,2,292917 +pos,POS-C026079,Cc1cccc(CS(=O)(=O)N2CC(Cn3ccnn3)C2)c1,train,5,0,1,72244 +pos,POS-C026082,Cc1cccc(CS(=O)(=O)NCC(c2cccn2C)N(C)C)c1,train,5,0,1,471164 +pos,POS-C026084,Cc1cccc(CS(=O)(=O)NCc2ccc(-c3ccco3)nc2)c1,train,8,0,1,210633 +pos,POS-C026086,Cc1cccc(CS(=O)(=O)NCc2cncc(-c3ccoc3)c2)c1,train,8,0,1,210582 +pos,POS-C026088,Cc1cccc(CS(=O)(=O)Nc2ccc3c(c2)CCC(=O)N3C)c1,train,5,0,1,217744 +pos,POS-C026090,Cc1cccc(CS(=O)(=O)Nc2cnc3cc(C)nn3c2)c1,train,5,0,1,94273 +pos,POS-C026092,Cc1cccc(CSc2nc3ccccc3c(=O)n2Cc2ccc(C(=O)NC3CC3)cc2)c1,train,8,0,1,552069 +pos,POS-C026093,Cc1cccc(CSc2nnc3sc4ccccc4n23)c1,train,5,0,1,515704 +pos,POS-C026094,Cc1cccc(Cc2cnc[nH]2)c1C,train,8,0,1,26691 +pos,POS-C026095,Cc1cccc(Cl)c1N1Cc2cc(Br)ccc2OCC1=O,train,5,0,1,118213 +pos,POS-C026096,Cc1cccc(Cn2c(=O)n(CCNC(=O)C(C)C)c3ncccc32)c1,train,8,0,1,293171 +pos,POS-C026099,Cc1cccc(Cn2cccc(C(=O)O)c2=O)c1,train,8,0,1,453756 +pos,POS-C026100,Cc1cccc(Cn2cnc3c(cnn3CCNC(=O)c3c(F)cccc3Cl)c2=O)c1,train,8,0,1,329897 +pos,POS-C026102,Cc1cccc(Cn2nc(C3CC3)c3c(NC(=O)c4cnc5cc(OCCN6CCN(C)CC6)ccn45)cccc32)n1,train,5,0,1,410709 +pos,POS-C026103,Cc1cccc(Cn2nccc2NC(=O)C2CCOCC2)c1,train,8,0,1,183098 +pos,POS-C026105,Cc1cccc(F)c1C(=O)Nc1cnc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1,train,5,0,1,532257 +pos,POS-C026107,Cc1cccc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n1,train,5,0,1,152602 +pos,POS-C026108,Cc1cccc(N(C)C(=O)COC(=O)c2cncc(Br)c2)c1,train,5,0,1,122347 +pos,POS-C026109,Cc1cccc(N(C)C(=O)Cn2c(N3CCCCC3)nc(C)cc2=O)c1,train,8,0,1,296840 +pos,POS-C026110,Cc1cccc(N(C)C(=O)Cn2nc(C(F)(F)F)c3c2CCC3)n1,train,7,0,1,130344 +pos,POS-C026111,Cc1cccc(N(C)C(=O)c2cc(C)nc3n[nH]c(C)c23)c1,train,8,0,1,171911 +pos,POS-C026112,Cc1cccc(N(C)C(=S)Oc2ccc3ccccc3c2)c1,train,13,0,1,244569 +pos,POS-C026113,Cc1cccc(N(C)S(=O)(=O)c2ccsc2-c2nc(C)no2)c1,train,8,0,1,90819 +pos,POS-C026114,Cc1cccc(N(C)S(=O)(=O)c2cnn3c2OCCC3)c1C,train,8,0,1,459163 +pos,POS-C026115,Cc1cccc(N(CC(=O)N/N=C/c2ccc(C)c(C)c2C)S(C)(=O)=O)c1C,train,8,0,1,323073 +pos,POS-C026116,Cc1cccc(N(CC(=O)N2CCCCCC2)S(C)(=O)=O)c1C,train,8,0,1,471516 +pos,POS-C026118,Cc1cccc(N2C(=O)CC(N3CCN(c4ncccn4)CC3)C2=O)c1,train,5,0,1,257256 +pos,POS-C026122,Cc1cccc(N2CC(C(=O)O)CC2=O)c1,train,8,0,1,25917 +pos,POS-C026123,Cc1cccc(N2CC(C(=O)O)CC2=O)c1C,train,9,0,1,44313 +pos,POS-C026124,Cc1cccc(N2CC(CO)OC2=O)c1,train,5,0,1,15002 +pos,POS-C026125,Cc1cccc(N2CC(c3nc4ccccc4[nH]3)CC2=O)c1C,train,8,0,1,479271 +pos,POS-C026126,Cc1cccc(N2CC(c3noc(-c4ccncc4)n3)CC2=O)c1,train,8,0,1,204673 +pos,POS-C026127,Cc1cccc(N2CCC(NC(=O)NC3CC3)CC2)n1,train,8,0,1,110915 +pos,POS-C026128,Cc1cccc(N2CCN(C(=O)C3CC(=O)N(c4cccc(NC(=O)C(C)C)c4)C3)CC2)c1,train,8,0,1,551530 +pos,POS-C026129,Cc1cccc(N2CCN(C(=O)C3CC4CCC3C4)CC2)c1C,train,5,0,1,298731 +pos,POS-C026131,Cc1cccc(N2CCN(C(=O)C3CCc4cncn4C3)CC2)c1C,train,7,0,1,540135 +pos,POS-C026132,Cc1cccc(N2CCN(C(=O)C3CCc4sc(C(=O)N(C)C)cc4C3)CC2)c1,train,8,0,1,358703 +pos,POS-C026133,Cc1cccc(N2CCN(C(=O)Cc3c(C)n[nH]c3C)CC2)c1C,train,8,0,1,268785 +pos,POS-C026134,Cc1cccc(N2CCN(C(=O)N3CCC(C)CC3)CC2)c1C,train,5,0,1,271774 +pos,POS-C026135,Cc1cccc(N2CCN(C(=O)NC3CCCCC3)CC2)c1,train,5,0,1,531971 +pos,POS-C026136,Cc1cccc(N2CCN(C(=O)Nc3cnn(C)c3)CC2)c1C,train,5,0,1,190921 +pos,POS-C026137,Cc1cccc(N2CCN(C(=O)c3[nH]nc4c(=O)[nH]cnc34)CC2)c1C,train,8,0,1,219706 +pos,POS-C026139,Cc1cccc(N2CCN(C(=O)c3ccc4c(c3)nnn4C)CC2)c1C,train,8,0,1,290150 +pos,POS-C026140,Cc1cccc(N2CCN(C(=O)c3ccc4oc(=O)[nH]c4n3)CC2)c1C,train,8,0,1,254133 +pos,POS-C026144,Cc1cccc(N2CCN(CC3CC(=O)N(C)C3)CC2)c1C,train,7,0,1,531948 +pos,POS-C026145,Cc1cccc(N2CCN(CCc3ccc4ccccc4n3)CC2)c1,train,8,0,1,545602 +pos,POS-C026146,Cc1cccc(N2CCN(Cc3nnc4n3CCC4)CC2)c1C,train,8,0,1,233512 +pos,POS-C026149,Cc1cccc(N2CCN(c3nccn4c(C)nnc34)CC2)c1C,train,8,0,1,530952 +pos,POS-C026150,Cc1cccc(N2CCN(c3ncnc4c3CCC4)CC2)c1C,train,6,0,1,535698 +pos,POS-C026151,Cc1cccc(N2CCN(c3ncnc4ccsc34)CC2)c1,train,13,0,1,468177 +pos,POS-C026152,Cc1cccc(N2CN(CCc3ccccc3)CNC2=S)c1C,train,5,0,1,535125 +pos,POS-C026153,Cc1cccc(NC(=O)C23CCC(C)(C2Br)C3(C)C)c1,train,5,0,1,185832 +pos,POS-C026154,Cc1cccc(NC(=O)C2CCCN(Cc3cscn3)C2)n1,train,8,0,1,519689 +pos,POS-C026156,Cc1cccc(NC(=O)C2CCCN2C(=O)Cc2ccccc2)n1,train,8,0,1,255784 +pos,POS-C026157,Cc1cccc(NC(=O)C2CCN(c3ccc(C4CC4)nn3)CC2)c1,train,8,0,1,539886 +pos,POS-C026159,Cc1cccc(NC(=O)CCCC(=O)Nc2cccc(C)c2C)c1C,train,5,0,1,488083 +pos,POS-C026160,Cc1cccc(NC(=O)CCCCC(=O)Nc2cccc(C)c2)c1,train,5,0,1,292497 +pos,POS-C026161,Cc1cccc(NC(=O)CCSc2nc(C)cc(C)n2)c1,train,8,0,1,139757 +pos,POS-C026162,Cc1cccc(NC(=O)CCSc2nnnn2-c2ccccc2)c1,train,5,0,1,169276 +pos,POS-C026165,Cc1cccc(NC(=O)COC(=O)C2C3CCC(C3)C2C(=O)c2ccccc2)c1C,train,5,0,1,378543 +pos,POS-C026166,Cc1cccc(NC(=O)COc2cc(-n3cccn3)nc(C)n2)c1,train,5,0,1,168981 +pos,POS-C026167,Cc1cccc(NC(=O)COc2cc(C(C)(C)C)nn2-c2nc(C)cc(C)n2)c1,train,5,0,1,342382 +pos,POS-C026169,Cc1cccc(NC(=O)CS(=O)(=O)c2ccc3ccccc3c2)c1,train,5,0,1,244322 +pos,POS-C026170,Cc1cccc(NC(=O)CSc2nc(=O)n(CCN(C)C)c3c2CCC3)c1C,train,8,0,1,324233 +pos,POS-C026171,Cc1cccc(NC(=O)Cc2ccc(Br)cc2)n1,train,8,0,1,58559 +pos,POS-C026172,Cc1cccc(NC(=O)Cc2csc(Nc3ccccc3)n2)c1C,train,8,0,1,249857 +pos,POS-C026175,Cc1cccc(NC(=O)Cn2nc(-c3ccccn3)n(C)c2=O)c1C,train,5,0,1,215108 +pos,POS-C026176,Cc1cccc(NC(=O)N(C2=NCCC2)c2cccc(F)c2)c1,train,16,0,2,529108 +pos,POS-C026178,Cc1cccc(NC(=O)N2CCC(CN3CCCC(C)C3)CC2)c1C,train,8,0,1,327001 +pos,POS-C026179,Cc1cccc(NC(=O)N2CCC(Oc3ccc(Cl)cn3)CC2)c1,train,5,0,1,216152 +pos,POS-C026180,Cc1cccc(NC(=O)N2CCC(Oc3ncccc3C#N)CC2)c1,train,5,0,1,253964 +pos,POS-C026181,Cc1cccc(NC(=O)N2CCCC(C(=O)O)C2)c1,train,8,0,1,71643 +pos,POS-C026182,Cc1cccc(NC(=O)N2CCCC(CC(=O)O)C2)c1,train,5,0,1,105847 +pos,POS-C026185,Cc1cccc(NC(=O)N2CCN(Cc3ccccc3)CC2)c1,train,5,0,1,261794 +pos,POS-C026187,Cc1cccc(NC(=O)N2CCc3nc(-c4ccc(F)cc4)ncc3C2)c1C,train,5,0,1,332672 +pos,POS-C026188,Cc1cccc(NC(=O)NC(C)c2nc(C(F)(F)F)n[nH]2)c1F,train,5,0,1,40104 +pos,POS-C026190,Cc1cccc(NC(=O)NC2CCN(CC3CCOC3)CC2)c1,train,5,0,1,235819 +pos,POS-C026191,Cc1cccc(NC(=O)NCC(=O)O)c1,train,5,0,1,446864 +pos,POS-C026192,Cc1cccc(NC(=O)NCCn2nc(-c3ccco3)ccc2=O)c1,train,5,0,1,529409 +pos,POS-C026193,Cc1cccc(NC(=O)NCc2cncc(-c3ccsc3)c2)c1,train,5,0,1,207811 +pos,POS-C026194,Cc1cccc(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(CC(=O)c3ccccc3C)C2=O)c1,train,5,0,1,410194 +pos,POS-C026196,Cc1cccc(NC(=O)Nc2cc(N3CCCCC3)ncn2)c1,train,8,0,1,184485 +pos,POS-C026197,Cc1cccc(NC(=O)Nc2ccc(-c3csc4ncnc(N)c34)cc2)c1,train,8,0,1,276876 +pos,POS-C026198,Cc1cccc(NC(=O)Nc2nccn(-c3cc(C)cc(C)c3)c2=O)c1,train,5,0,1,283177 +pos,POS-C026200,Cc1cccc(NC(=O)c2cc(-c3ccco3)n(C3CCS(=O)(=O)C3)n2)c1C,train,16,0,2,482899 +pos,POS-C026201,Cc1cccc(NC(=O)c2cc(-c3ccncc3)nc3ccccc23)c1,train,6,0,1,328761 +pos,POS-C026202,Cc1cccc(NC(=O)c2ccc(=O)n(Cc3cccc(F)c3)n2)n1,train,5,0,1,472044 +pos,POS-C026203,Cc1cccc(NC(=O)c2ccc(C(=O)c3ccccc3)o2)c1,train,8,0,1,532669 +pos,POS-C026205,Cc1cccc(NC(=O)c2ccc(OCC3CCOCC3)nc2)n1,train,8,0,1,221280 +pos,POS-C026208,Cc1cccc(NC(=O)c2nnn(-c3cc(C)ccc3Cl)c2C)c1,train,5,0,1,205816 +pos,POS-C026209,Cc1cccc(NC(=O)c2nnn(-c3ccc(C(F)(F)F)cc3)n2)n1,train,5,0,1,82534 +pos,POS-C026210,Cc1cccc(NC(=O)c2nnn(-c3ccc(Cl)cc3)n2)c1C,train,5,0,1,120202 +pos,POS-C026211,Cc1cccc(NC(=S)N/N=C/c2ccc3c(c2)OCO3)c1,train,8,0,1,124208 +pos,POS-C026214,Cc1cccc(NC(=S)NNC(=O)Cn2nc(C)cc2C)c1,train,8,0,1,104341 +pos,POS-C026216,Cc1cccc(NC(S)=NC(=O)CCc2ccccc2)c1C,train,8,0,1,218213 +pos,POS-C026217,Cc1cccc(NC2=NC(=S)N(CC#N)C23CCCCC3)c1,train,8,0,1,525052 +pos,POS-C026218,Cc1cccc(NC2=NC(=S)N(c3cccc(C(=O)O)c3)C23CCCCC3)c1,train,8,0,1,336036 +pos,POS-C026220,Cc1cccc(NCC2CCCN2C(=O)c2csc(-c3ncccc3F)n2)n1,train,5,0,1,281968 +pos,POS-C026221,Cc1cccc(NCc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)c1,train,8,0,1,481595 +pos,POS-C026222,Cc1cccc(NS(=O)(=O)c2c(C)sc(C)c2-c2n[nH]c(C)c2C)c1,train,7,0,1,220987 +pos,POS-C026223,Cc1cccc(NS(=O)(=O)c2ccc(Br)c3ccccc23)n1,train,5,0,1,118299 +pos,POS-C026224,Cc1cccc(NS(=O)(=O)c2cccs2)c1NS(=O)(=O)c1cccs1,train,5,0,1,512832 +pos,POS-C026227,Cc1cccc(Nc2ccccc2C(=O)O)c1C,train,10,0,1,91495 +pos,POS-C026228,Cc1cccc(Nc2ccncc2S(=O)(=O)NC(=O)NC(C)C)c1,train,16,0,1,143926 +pos,POS-C026229,Cc1cccc(Nc2nc(-c3ccncc3)cs2)c1,train,6,0,1,456350 +pos,POS-C026230,Cc1cccc(Nc2nc(=O)c(Cc3ccc(F)cc3)n[nH]2)c1C,train,5,0,1,206573 +pos,POS-C026231,Cc1cccc(Nc2nc(N3CCN(Cc4ccccc4)CC3)nc3c2cnn3C)c1,train,8,0,1,368384 +pos,POS-C026232,Cc1cccc(Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c1C,train,5,0,1,269574 +pos,POS-C026233,Cc1cccc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)ncc2C(N)=O)c1,train,5,0,1,232285 +pos,POS-C026235,Cc1cccc(Nc2ncnc3c2sc2c(C)cc(C)nc23)c1,train,10,0,2,204938 +pos,POS-C026238,Cc1cccc(OC(=O)c2sc3nc(-c4ccco4)ccc3c2N)c1,train,5,0,1,477695 +pos,POS-C026239,Cc1cccc(OC(C)C(=O)N2CCC(Cn3nc4c(cc3=O)CCCC4)CC2)c1C,train,8,0,1,381491 +pos,POS-C026241,Cc1cccc(OC(C)C(=O)Nc2cc(N3CCCC3)ncn2)c1,train,8,0,1,225467 +pos,POS-C026242,Cc1cccc(OC(C)c2nnc3n2CCCC3)c1C,train,8,0,1,145278 +pos,POS-C026243,Cc1cccc(OC2CCN(C(=O)Cc3cccs3)CC2)n1,train,8,0,1,524544 +pos,POS-C026244,Cc1cccc(OC2CCN(C(=O)Nc3c(F)cccc3F)CC2)n1,train,8,0,1,212813 +pos,POS-C026245,Cc1cccc(OC2CCN(C(=O)c3cc4n(n3)CCCO4)C2)n1,train,8,0,1,469468 +pos,POS-C026246,Cc1cccc(OC2CCN(C(=O)c3ccc(C#N)cc3)C2)n1,train,5,0,1,206838 +pos,POS-C026248,Cc1cccc(OCC(=O)N(C)C2CCCc3nc(C)sc32)c1,train,8,0,1,475148 +pos,POS-C026250,Cc1cccc(OCC(=O)N2CC(Cn3cc(Cl)cn3)C2)c1,train,5,0,1,133305 +pos,POS-C026251,Cc1cccc(OCC(=O)N2CCC(Oc3cnccn3)CC2)c1,train,8,0,1,221347 +pos,POS-C026252,Cc1cccc(OCC(=O)N2CCCC(C)(C(=O)NCc3cccc(F)c3)C2)c1,train,8,0,1,356723 +pos,POS-C026253,Cc1cccc(OCC(=O)N2CCCC(OCc3nc(C)no3)C2)c1,train,8,0,1,531116 +pos,POS-C026254,Cc1cccc(OCC(=O)N2CCN(c3cc(C)n4c(C)nnc4n3)CC2)c1,train,5,0,1,293651 +pos,POS-C026255,Cc1cccc(OCC(=O)NC(=S)NNC(=O)c2ccncc2)c1,train,5,0,1,128492 +pos,POS-C026256,Cc1cccc(OCC(=O)NC2CCCC(OC(=O)Nc3ccc(F)cc3)C2)c1,train,5,0,1,339116 +pos,POS-C026257,Cc1cccc(OCC(=O)NCC(c2ccccc2)c2c[nH]c3ccccc23)c1,train,5,0,1,375511 +pos,POS-C026258,Cc1cccc(OCC(=O)NCC2CCN(C3CCCC3)CC2)c1,train,8,0,1,300871 +pos,POS-C026259,Cc1cccc(OCC(=O)NCCCNC(=O)c2ccc(C)nc2)c1,train,5,0,1,262245 +pos,POS-C026260,Cc1cccc(OCC(=O)NCCN2c3cc(F)ccc3N(C)S2(=O)=O)c1,train,8,0,1,216790 +pos,POS-C026261,Cc1cccc(OCC(=O)NNC(=O)Nc2cccc(Cl)c2)c1C,train,5,0,1,170288 +pos,POS-C026262,Cc1cccc(OCC(=O)NNC(=S)NCc2ccccc2)c1,train,5,0,1,524127 +pos,POS-C026263,Cc1cccc(OCC(=O)Nc2ccc(Cl)c(N3CCCS3(=O)=O)c2)c1,train,5,0,1,473498 +pos,POS-C026264,Cc1cccc(OCC(=O)Nc2ccc3c(c2)C(=O)NCCO3)c1,train,8,0,1,211013 +pos,POS-C026266,Cc1cccc(OCC(=O)Nc2cccc(NC(=O)C3CC3)c2C)c1,train,8,0,1,483285 +pos,POS-C026267,Cc1cccc(OCC(=O)Nc2cccc3nc(C)ccc23)c1,train,8,0,1,246039 +pos,POS-C026268,Cc1cccc(OCC(=O)Nc2ccccc2N2CCCC2)c1C,train,8,0,1,292413 +pos,POS-C026269,Cc1cccc(OCC(=O)Nc2nc3c(s2)CCC(C)C3)c1,train,5,0,1,524560 +pos,POS-C026270,Cc1cccc(OCC(O)CN2CCN(C)CC2)c1C,train,8,0,1,154046 +pos,POS-C026271,Cc1cccc(OCC2CCCN(C(=O)Cn3ncccc3=O)C2)n1,train,8,0,1,225943 +pos,POS-C026272,Cc1cccc(OCC2CCCN(C(=O)NCc3ccccc3)C2)n1,train,8,0,1,295061 +pos,POS-C026273,Cc1cccc(OCC2CCCN(C(=O)c3cccc(C#N)c3)C2)n1,train,8,0,1,284970 +pos,POS-C026274,Cc1cccc(OCC2CCCN(C(=O)c3ccncc3F)C2)n1,train,8,0,1,216704 +pos,POS-C026275,Cc1cccc(OCC2CCCN(C3CCN(C4CC4)C3=O)C2)n1,train,10,0,2,270103 +pos,POS-C026276,Cc1cccc(OCC2CCCN(CCn3cccn3)C2)n1,train,8,0,1,193253 +pos,POS-C026277,Cc1cccc(OCC2CCCN(Cc3csc(C4CC4)n3)C2)n1,train,8,0,1,267407 +pos,POS-C026278,Cc1cccc(OCC2CCCN(Cc3noc(C)n3)C2)n1,train,8,0,1,149049 +pos,POS-C026279,Cc1cccc(OCC2CCCN(S(=O)(=O)C3CC3)C2)n1,train,8,0,1,110476 +pos,POS-C026280,Cc1cccc(OCC2CCCN(c3cc(C4CC4)ncn3)C2)n1,train,8,0,1,264796 +pos,POS-C026281,Cc1cccc(OCC2CCCN(c3nc(C)cc(C)n3)C2)n1,train,5,0,1,476245 +pos,POS-C026282,Cc1cccc(OCC2CCCN(c3nc4cccnc4n3C)C2)n1,train,6,0,1,262902 +pos,POS-C026283,Cc1cccc(OCC2CCCN(c3ncc(Cl)cn3)C2)n1,train,5,0,1,136967 +pos,POS-C026285,Cc1cccc(OCC2CCCN(c3ncnc4ccsc34)C2)n1,train,8,0,1,219542 +pos,POS-C026286,Cc1cccc(OCCC(=O)Nc2cn[nH]c2C2CCNC2)c1,train,8,0,1,187767 +pos,POS-C026288,Cc1cccc(OCc2ccc(C(=O)N(C)C3CCS(=O)(=O)C3)o2)c1,train,5,0,1,223169 +pos,POS-C026291,Cc1cccc(OCc2nc(C#N)c(NCc3ccc(F)cc3)o2)c1,train,5,0,1,241390 +pos,POS-C026292,Cc1cccc(OCc2nn3c(C(F)(F)F)nnc3s2)c1,train,8,0,1,35141 +pos,POS-C026294,Cc1cccc(Oc2ccc(NC(=O)NC3(C)CCOCC3)cn2)c1C,train,8,0,1,484314 +pos,POS-C026296,Cc1cccc(S(=O)(=O)N(C)[C@H](C)CCN2CCC(C)CC2)c1,train,8,0,1,237643 +pos,POS-C026297,Cc1cccc(S(=O)(=O)N2CC3C4C=CC(O4)C3C2)c1C#N,train,5,0,1,127188 +pos,POS-C026298,Cc1cccc(S(=O)(=O)N2CCCC2CS(=O)(=O)c2ccccc2)c1,train,5,0,1,223126 +pos,POS-C026299,Cc1cccc(S(=O)(=O)N2CCCC2c2nc(-c3cccc(C(F)(F)F)c3)no2)c1,train,4,0,1,277430 +pos,POS-C026301,Cc1cccc(S(=O)(=O)NCC2CCN(c3ccccn3)CC2)c1,train,8,0,1,227887 +pos,POS-C026302,Cc1cccc(S(=O)(=O)NCCCc2cnc3cc(C)nn3c2)c1,train,8,0,1,524969 +pos,POS-C026304,Cc1cccc([C@H](C)c2cnc[nH]2)c1C,train,24,0,1,45361 +pos,POS-C026306,Cc1cccc([N+](=O)[O-])c1S(=O)(=O)N1CCC(c2ccccn2)C1,train,8,0,1,131367 +pos,POS-C026307,Cc1cccc2[nH]c(SCC(=O)N(c3ccccc3)C(C)C)nc12,train,16,0,2,256656 +pos,POS-C026309,Cc1cccc2[nH]cc(CCNC(=O)NC3CCOCC3)c12,train,5,0,1,470268 +pos,POS-C026310,Cc1cccc2c(=O)c(C(=O)O)c[nH]c12,train,5,0,1,21268 +pos,POS-C026313,Cc1cccc2c(C=O)cn(C)c12,train,5,0,1,11916 +pos,POS-C026314,Cc1cccc2c(CC(=O)N3CCCCC3c3ncon3)c[nH]c12,train,5,0,1,218527 +pos,POS-C026315,Cc1cccc2c(CCC(=O)O)c[nH]c12,train,5,0,1,449606 +pos,POS-C026317,Cc1cccc2c1CCN(C(=O)C1CCC3(CC1)NC(=O)NC3=O)C2,train,5,0,1,262021 +pos,POS-C026318,Cc1cccc2c1CCN(CC(=O)O)C2,train,8,0,1,28190 +pos,POS-C026319,Cc1cccc2c1CCN(Cc1nccs1)C2C(=O)O,train,5,0,1,93347 +pos,POS-C026321,Cc1cccc2c1NC(=O)C2(c1ccc(O)cc1)c1ccc(O)cc1,train,5,0,1,304554 +pos,POS-C026322,Cc1cccc2c1Sc1ccccc1CC2N1CCNCC1,train,5,0,1,259573 +pos,POS-C026323,Cc1cccc2c1ccn2CC(=O)N[C@H](CCCNC(N)=O)C(=O)O,train,5,0,1,525991 +pos,POS-C026324,Cc1cccc2c1ncn1c(=O)n(CC(=O)NCc3ccccc3)nc21,train,5,0,1,244062 +pos,POS-C026325,Cc1cccc2c3c(ccc12)C1=C(C(=O)C3=O)[C@@H](C)CO1,train,5,0,1,471927 +pos,POS-C026326,Cc1cccc2cc(C(=O)N3CCc4ncccc4C3)[nH]c12,train,8,0,1,206744 +pos,POS-C026328,Cc1cccc2cc(C(=O)NCc3cccnc3)oc12,train,8,0,1,461509 +pos,POS-C026331,Cc1cccc2nc(C(=O)N3CCCC(C(C)(C)C(=O)O)C3)cn12,train,8,0,1,228213 +pos,POS-C026333,Cc1cccc2nc(N3CCC(S(C)(=O)=O)C3)sc12,train,8,0,1,45472 +pos,POS-C026334,Cc1cccc2nc(N3CCOCC4(CC4)C3)oc12,train,8,0,1,99091 +pos,POS-C026335,Cc1cccc2nc([C@@H](C)N)n(-c3ccccc3)c12,train,8,0,1,130758 +pos,POS-C026336,Cc1cccc2nc([C@H](C)N)n(-c3ccccc3)c12,train,8,0,1,130766 +pos,POS-C026337,Cc1cccc2ncc(C(=O)O)n12,train,8,0,1,445254 +pos,POS-C026339,Cc1cccc2nnc(N3CCN(C(=O)c4ccc(C(F)(F)F)s4)CC3)n12,train,5,0,1,522553 +pos,POS-C026340,Cc1cccc2nnc(N3CCN(C(=O)c4cccnc4)CC3)n12,train,8,0,1,173219 +pos,POS-C026342,Cc1cccc2oc(C(=O)N3CC(C)(C)O[C@H]4COC[C@@H]43)cc12,train,8,0,1,222852 +pos,POS-C026344,Cc1cccc2sc(N(CC3CCCO3)C(=O)C3CCN(S(C)(=O)=O)CC3)nc12,train,5,0,1,298037 +pos,POS-C026345,Cc1cccc2sc(N(Cc3ccccc3)C(=O)c3ccno3)nc12,train,5,0,1,477910 +pos,POS-C026346,Cc1cccc2sc(N(Cc3cccnc3)C(=O)C3CCC3)nc12,train,8,0,1,249865 +pos,POS-C026347,Cc1cccc2sc(N3CC(OC(=O)C(C)Oc4ccccc4)C3)nc12,train,5,0,1,282554 +pos,POS-C026348,Cc1cccc2sc(N3CC(OC(=O)c4ccsc4)C3)nc12,train,8,0,1,121000 +pos,POS-C026350,Cc1cccc2sc(N3CCN(c4cc(=O)n5ccccc5n4)CC3)nc12,train,8,0,1,280729 +pos,POS-C026353,Cc1cccc2sc(NC(=O)C3CCCCC3C(=O)O)nc12,train,5,0,1,135046 +pos,POS-C026355,Cc1cccc2sc(NC(=O)Nc3ccc(Cl)cc3)nc12,train,5,0,1,83335 +pos,POS-C026356,Cc1cccc2sc(NC(=O)c3cc4c(nn3)CCC4)nc12,train,5,0,1,121670 +pos,POS-C026358,Cc1cccc2sc(NS(=O)(=O)c3ccc(I)cc3)nc12,train,8,0,1,56560 +pos,POS-C026361,Cc1ccccc1-c1c2nccc(-c3ccc(F)cc3F)c2cc[n+]1[O-],train,8,0,1,302580 +pos,POS-C026362,Cc1ccccc1-c1cc(=O)oc2cc(OC(C)C(=O)N(C)C)ccc12,train,8,0,1,311976 +pos,POS-C026363,Cc1ccccc1-c1cc(C(=O)Nc2nncs2)c2ccccc2n1,train,8,0,1,477768 +pos,POS-C026364,Cc1ccccc1-c1cc(C(=O)O)[nH]n1,train,6,0,1,503666 +pos,POS-C026365,Cc1ccccc1-c1cc(N2CCN(C)CC2)ncc1C(N)=O,train,8,0,1,475631 +pos,POS-C026366,Cc1ccccc1-c1cc(N2CCN(C)CC2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,train,14,0,1,405973 +pos,POS-C026367,Cc1ccccc1-c1cc2oc(=O)cc(O)c2c(=O)n1-c1ccccc1,train,5,0,1,485526 +pos,POS-C026370,Cc1ccccc1-c1ccc(N2CCC(C(=O)NC3CC3)CC2)nn1,train,8,0,1,539860 +pos,POS-C026372,Cc1ccccc1-c1ccc(N2CCN(Cc3nnco3)CC2)nn1,train,8,0,1,474500 +pos,POS-C026373,Cc1ccccc1-c1ccc(N2CCN(S(=O)(=O)CCc3ccccc3)CC2)nn1,train,9,0,1,356085 +pos,POS-C026374,Cc1ccccc1-c1ccc(N2CCN(c3cnsn3)CC2)nn1,train,7,0,1,173488 +pos,POS-C026375,Cc1ccccc1-c1nc(C(=O)N2CCOCC(C)C2)cs1,train,8,0,1,524389 +pos,POS-C026376,Cc1ccccc1-c1nc(C)c(CNC(=O)Cn2cccn2)s1,train,8,0,1,172939 +pos,POS-C026379,Cc1ccccc1-c1nc2nc(C)c(CC(=O)N3CCCC3)c(C)n2n1,train,10,0,2,290223 +pos,POS-C026381,Cc1ccccc1-c1nnc(COc2ccc(NC(=O)Cc3cccs3)cc2)o1,train,8,0,1,330558 +pos,POS-C026383,Cc1ccccc1-c1nnc(NC(=O)CCc2ccccc2)s1,train,5,0,1,207798 +pos,POS-C026384,Cc1ccccc1-c1nnc(NC(=O)Cc2ccc(F)cc2)s1,train,5,0,1,522000 +pos,POS-C026385,Cc1ccccc1-c1noc(-c2cc(-c3ccc(F)cc3)n[nH]2)n1,train,5,0,1,199078 +pos,POS-C026387,Cc1ccccc1-c1noc(C(C)N2CCOCC3(CCOCC3)C2)n1,train,8,0,1,297957 +pos,POS-C026388,Cc1ccccc1-c1noc(CC2CCCN(C(=O)C(C)NC(=O)OC(C)(C)C)C2)n1,train,5,0,1,360186 +pos,POS-C026390,Cc1ccccc1-c1noc(CC2CCCN(C(=O)c3cc(-c4cccs4)nn3C)C2)n1,train,8,0,1,366607 +pos,POS-C026391,Cc1ccccc1-c1noc(CCC(=O)N2CCOCC2)n1,train,5,0,1,138341 +pos,POS-C026393,Cc1ccccc1-c1noc(N2CCC(C(=O)NCc3ccc4c(c3)OCO4)CC2)n1,train,8,0,1,353888 +pos,POS-C026395,Cc1ccccc1-n1c(CF)nc2ccc(N)cc2c1=O,train,13,0,1,120720 +pos,POS-C026396,Cc1ccccc1-n1c(Cn2nc(-c3cccc(O)c3)c3c(N)ncnc32)nc2cccc(C)c2c1=O,train,6,0,1,397641 +pos,POS-C026398,Cc1ccccc1-n1c(SCC(=O)Nc2ccccc2)nc2nc3c(cc2c1=O)CCCC3,train,8,0,1,550896 +pos,POS-C026399,Cc1ccccc1-n1c([C@H](C)Nc2nc(N)nc3nc[nH]c23)nc2cccc(C)c2c1=O,train,24,0,1,351627 +pos,POS-C026400,Cc1ccccc1-n1cc(C(=O)NCC2CCCOC2)cn1,train,8,0,1,183143 +pos,POS-C026401,Cc1ccccc1-n1cc(C(=O)O)cn1,train,8,0,1,503653 +pos,POS-C026402,Cc1ccccc1-n1ccnc1SCC(=O)NCc1ccc2c(c1)OCO2,train,8,0,1,280387 +pos,POS-C026403,Cc1ccccc1-n1nc2c(c1-n1cccc1)CN(C(=O)c1ccco1)C2,train,8,0,1,305710 +pos,POS-C026405,Cc1ccccc1-n1nc2c(c1NC(=O)c1nc3ccccc3s1)CSC2,train,8,0,1,275782 +pos,POS-C026407,Cc1ccccc1-n1ncc(C(=O)NC2CC3(CCN(C)CC3)Oc3ccccc32)c1C,train,8,0,1,387218 +pos,POS-C026409,Cc1ccccc1-n1ncc(C(=O)O)c1C(C)C,train,8,0,1,66350 +pos,POS-C026410,Cc1ccccc1-n1ncc(C(=O)O)c1C(F)F,train,8,0,1,21712 +pos,POS-C026411,Cc1ccccc1-n1ncc2c(=O)n(CC(=O)OCc3ccccc3)cnc21,train,8,0,1,305731 +pos,POS-C026412,Cc1ccccc1-n1ncc2c(N3CCC(C(N)=O)CC3)ncnc21,train,6,0,1,474516 +pos,POS-C026414,Cc1ccccc1-n1nnc(C(=O)Nc2ccc(F)cc2)c1N,train,5,0,1,120795 +pos,POS-C026417,Cc1ccccc1C(=O)N1CC(S(=O)(=O)C2CCCCC2)C1,train,8,0,1,191851 +pos,POS-C026418,Cc1ccccc1C(=O)N1CCC(N)CC1,train,5,0,1,48713 +pos,POS-C026419,Cc1ccccc1C(=O)N1CCC2(CC1)C(=O)N(C)C(=O)N2C,train,10,0,1,183354 +pos,POS-C026420,Cc1ccccc1C(=O)N1CCCC(Oc2ccncc2Cl)C1,train,5,0,1,212426 +pos,POS-C026423,Cc1ccccc1C(=O)N1CCN(c2cc(-n3cccn3)ncn2)CC1,train,8,0,1,254409 +pos,POS-C026425,Cc1ccccc1C(=O)N1CCc2cc(-c3nc(NC(=O)Cc4ccc5c(c4)OCO5)sc3C)ccc21,train,8,0,1,401738 +pos,POS-C026427,Cc1ccccc1C(=O)NC(=S)Nc1sc(C)c(C)c1C(N)=O,train,4,0,1,130897 +pos,POS-C026428,Cc1ccccc1C(=O)NC(C)C(c1cccs1)N1CCOCC1,train,8,0,1,535586 +pos,POS-C026430,Cc1ccccc1C(=O)NC1(C(=O)O)CCCCC1,train,8,0,1,104638 +pos,POS-C026434,Cc1ccccc1C(=O)NC1CCN(c2ccnc(C(C)C)n2)CC1,train,7,0,1,540166 +pos,POS-C026436,Cc1ccccc1C(=O)NCC(=O)N1CCC(C2CCOCC2)C1,train,5,0,1,268396 +pos,POS-C026437,Cc1ccccc1C(=O)NCC(=O)N1CCCC(n2cncn2)C1,train,8,0,1,184601 +pos,POS-C026438,Cc1ccccc1C(=O)NCC(=O)O,train,5,0,1,1916 +pos,POS-C026439,Cc1ccccc1C(=O)NCC(C)NC(=O)c1ccccc1C,train,8,0,1,258967 +pos,POS-C026440,Cc1ccccc1C(=O)NCCc1ccc(-c2ccoc2)s1,train,8,0,1,472499 +pos,POS-C026442,Cc1ccccc1C(=O)NCCn1nc(C(F)(F)F)cc1C1CC1,train,8,0,1,170765 +pos,POS-C026444,Cc1ccccc1C(=O)NCc1cc(-c2ccsc2)cs1,train,5,0,1,163052 +pos,POS-C026445,Cc1ccccc1C(=O)NCc1ccc(C(=O)c2ccco2)s1,train,8,0,1,202675 +pos,POS-C026446,Cc1ccccc1C(=O)NCc1nnc2ccc(-c3ccsc3)nn12,train,8,0,1,202559 +pos,POS-C026447,Cc1ccccc1C(=O)NNC(=O)Nc1ccc(Cl)cc1,train,5,0,1,512718 +pos,POS-C026448,Cc1ccccc1C(=O)NNc1ncnc2sc3c(c12)CCCC3,train,8,0,1,211821 +pos,POS-C026449,Cc1ccccc1C(=O)Nc1ccc(-c2ccc3nnc(-c4ccccn4)n3n2)cc1,train,8,0,1,361884 +pos,POS-C026450,Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(N(C)C)c3ccccc32)cc1,train,31,0,2,392642 +pos,POS-C026451,Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(O)c3cc(Cl)ccc32)c(C)c1,train,15,0,1,384469 +pos,POS-C026452,Cc1ccccc1C(=O)Nc1ccc(C(=O)NNC(=O)C2CC2)cc1,train,5,0,1,533758 +pos,POS-C026453,Cc1ccccc1C(=O)Nc1ccc(OC(=O)c2ccccc2C)cc1,train,5,0,1,330916 +pos,POS-C026454,Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N[C@@H]2CCN(C(=O)[C@H](C)N)C[C@H]2C)c2ccccc12,train,5,0,1,394656 +pos,POS-C026455,Cc1ccccc1C(=O)Nc1cccc(NC(=O)Cc2ccccc2)c1,train,8,0,1,331549 +pos,POS-C026457,Cc1ccccc1C(=O)Nc1ccccc1NC(=O)Nc1cccs1,train,5,0,1,478220 +pos,POS-C026458,Cc1ccccc1C(=O)Nc1ccccc1NC(=O)c1ccccc1C,train,9,0,1,331532 +pos,POS-C026459,Cc1ccccc1C(=O)Nc1ncc(C(C)C)s1,train,8,0,1,66879 +pos,POS-C026460,Cc1ccccc1C(=O)Nc1sc2c(c1C(=O)NCc1ccco1)CCC2,train,5,0,1,308721 +pos,POS-C026461,Cc1ccccc1C(=O)OCC(=O)NCCc1ccc(Cl)cc1,train,5,0,1,209123 +pos,POS-C026462,Cc1ccccc1C(=O)Oc1ccc(Br)cc1C(=S)N1CCCC1,train,5,0,1,244633 +pos,POS-C026463,Cc1ccccc1C(C(=O)NC1CCCCC1)N(C(=O)Cn1ccnc1C)c1cccc(F)c1,train,8,0,1,394301 +pos,POS-C026464,Cc1ccccc1C(C(=O)NC1CCCCC1)N(C(=O)Cn1cnc2ccccc21)c1cccc(F)c1,train,6,0,1,405885 +pos,POS-C026465,Cc1ccccc1C(C(=O)O)N(C)Cc1cnn(C)c1,train,5,0,1,102697 +pos,POS-C026467,Cc1ccccc1C(C)(C)CNC(=O)NC1CCCOCC1,train,8,0,1,236666 +pos,POS-C026468,Cc1ccccc1C(O)Cn1cc(CCN2CCNCC2)nn1,train,5,0,1,194947 +pos,POS-C026471,Cc1ccccc1C1(C(=O)NC2CCCN(c3ccccc3F)C2=O)CCOCC1,train,5,0,1,367940 +pos,POS-C026472,Cc1ccccc1C1(C(=O)NC2CCN(C(=O)c3ccncc3)CC2)CC1,train,8,0,1,339337 +pos,POS-C026473,Cc1ccccc1C1(C(=O)NCc2ccc(-n3ccnc3)nc2)CC1,train,5,0,1,282891 +pos,POS-C026474,Cc1ccccc1C1(C(=O)Nc2ccn(CCc3ccncc3)n2)CCC1,train,8,0,1,490411 +pos,POS-C026475,Cc1ccccc1C1=NCC(=S)Nc2ccc(Cl)cc21,train,8,0,1,118697 +pos,POS-C026477,Cc1ccccc1C1CC(C)N(S(=O)(=O)CC(C)(C)CC#N)C1,train,5,0,1,234798 +pos,POS-C026478,Cc1ccccc1C1CC(N(C(=O)c2cnc3n(c2=O)CCS3)C2CC2)C1,train,5,0,1,315614 +pos,POS-C026479,Cc1ccccc1C1CC(N(C(=O)c2cnc3nccn3c2)C2CC2)C1,train,8,0,1,313472 +pos,POS-C026480,Cc1ccccc1C1CC(N(C(=O)c2cncc(O)c2)C2CC2)C1,train,8,0,1,286800 +pos,POS-C026482,Cc1ccccc1C1CC(c2cccs2)=NN1S(C)(=O)=O,train,5,0,1,457262 +pos,POS-C026483,Cc1ccccc1C1CCCN1C(=O)c1c(Cl)cnn1C,train,8,0,1,133251 +pos,POS-C026484,Cc1ccccc1C1CCN(C(=O)Nc2ccn(CC(F)F)n2)CC1,train,8,0,1,223624 +pos,POS-C026488,Cc1ccccc1C1CCN(C(=O)c2nccnc2N)C1,train,8,0,1,135437 +pos,POS-C026489,Cc1ccccc1C1NC(=O)NC2=C1C(=O)N(CCc1ccccc1)C2,train,8,0,1,311097 +pos,POS-C026490,Cc1ccccc1CC(=O)N1CC(Cn2nc(C3CC3)ccc2=O)C1,train,8,0,1,289589 +pos,POS-C026491,Cc1ccccc1CC(=O)N1CC(n2nc(-c3ccccc3)ccc2=O)C1,train,8,0,1,544965 +pos,POS-C026492,Cc1ccccc1CC(=O)N1CC2CN(c3ncccn3)CC2C1,train,8,0,1,259756 +pos,POS-C026493,Cc1ccccc1CC(=O)N1CCC(CC(=O)O)CC1,train,5,0,1,147169 +pos,POS-C026495,Cc1ccccc1CC(=O)N1CCC(c2noc(-c3ccco3)n2)C1,train,8,0,1,533734 +pos,POS-C026496,Cc1ccccc1CC(=O)N1CCN(C(=O)OC(C)(C)C)CC1,train,5,0,1,477235 +pos,POS-C026498,Cc1ccccc1CC(=O)N1CCn2ncc(Br)c21,train,5,0,1,60048 +pos,POS-C026499,Cc1ccccc1CC(=O)NC1CCN(c2ccccc2)C1=O,train,5,0,1,252407 +pos,POS-C026501,Cc1ccccc1CC(=O)Nc1ccc(I)c(C)n1,train,8,0,1,90332 +pos,POS-C026502,Cc1ccccc1CC(C)(C)NC(=O)C1CCC(=O)N1,train,5,0,1,463860 +pos,POS-C026503,Cc1ccccc1CC(C)(C)NCC(O)c1ccc(O)c2c1OCC(=O)N2,train,8,0,1,321775 +pos,POS-C026504,Cc1ccccc1CC(C)NC(=O)N1CCN(c2cnccn2)CC1,train,7,0,1,267513 +pos,POS-C026505,Cc1ccccc1CC(N)C(=O)O,train,8,0,1,3659 +pos,POS-C026506,Cc1ccccc1CC1CCCN1C(=O)Cc1c(C)n[nH]c1C,train,8,0,1,266639 +pos,POS-C026508,Cc1ccccc1CCC(=O)N1C2CCC1CC(S(C)(=O)=O)C2,train,8,0,1,234242 +pos,POS-C026509,Cc1ccccc1CCC(=O)N1CCC(S(=O)(=O)c2ccc(Cl)cc2)C1,train,8,0,1,286248 +pos,POS-C026510,Cc1ccccc1CCC(=O)NC(c1cccnc1)C1CCOCC1,train,8,0,1,488088 +pos,POS-C026511,Cc1ccccc1CCC(=O)NC1CCN(c2nccs2)CC1,train,8,0,1,228877 +pos,POS-C026514,Cc1ccccc1CCC(=O)NCc1cncc(-c2ccnn2C)c1,train,5,0,1,539537 +pos,POS-C026515,Cc1ccccc1CN(C(=O)c1[nH]ccc1C1CC1)C1CC1,train,8,0,1,258718 +pos,POS-C026516,Cc1ccccc1CN(C)C(=O)CN1CCCS1(=O)=O,train,5,0,1,75355 +pos,POS-C026517,Cc1ccccc1CN(C)C(=O)c1ccnc(N2CCOCC2)n1,train,8,0,1,225319 +pos,POS-C026519,Cc1ccccc1CN1C2=NCCN2C(=O)C2=C1CCN(Cc1ccccc1)C2,train,13,0,1,493963 +pos,POS-C026522,Cc1ccccc1CNC(=O)C1(C)CCCN(C(=O)c2ccccc2Br)C1,train,8,0,1,545500 +pos,POS-C026526,Cc1ccccc1CN[C@@H]1CC(Cn2cc(C(=O)O)cn2)C[C@H]1O,train,8,0,1,228197 +pos,POS-C026528,Cc1ccccc1CNc1ccc(-c2nn3c(C)nnc3s2)cc1,train,5,0,1,208077 +pos,POS-C026529,Cc1ccccc1CS(=O)(=O)NC(=O)CN1CCc2ccccc2C1=O,train,5,0,1,253248 +pos,POS-C026530,Cc1ccccc1CSC1=NCCN1C(=O)C1CCCCC1,train,8,0,1,231479 +pos,POS-C026532,Cc1ccccc1CSc1ccc(-c2ccccn2)nn1,train,8,0,1,162643 +pos,POS-C026534,Cc1ccccc1CSc1nc2c(c(=O)n(C)c(=O)n2C)n1C,train,5,0,1,135604 +pos,POS-C026536,Cc1ccccc1CSc1nnc(CCNC(=O)OC(C)(C)C)o1,train,5,0,1,190408 +pos,POS-C026539,Cc1ccccc1Cc1nnc2sc(-c3cc(F)c(Cl)nc3Cl)nn12,train,5,0,1,460572 +pos,POS-C026540,Cc1ccccc1Cc1noc(C2CCN(C(=O)N(C)C)CC2)n1,train,8,0,1,476400 +pos,POS-C026541,Cc1ccccc1Cn1cc(-c2ccncc2)cc1C(=O)N1CCN(CC(C)C)CC1,train,5,0,1,388144 +pos,POS-C026542,Cc1ccccc1Cn1cc(-c2ccncc2)cc1C(=O)NCC1CC1,train,8,0,1,335838 +pos,POS-C026543,Cc1ccccc1Cn1cc(NC(=O)c2nn(C)cc2Cl)cn1,train,5,0,1,125847 +pos,POS-C026544,Cc1ccccc1Cn1cc(SCC(N)=O)c2ccccc21,train,8,0,1,211165 +pos,POS-C026545,Cc1ccccc1Cn1ccc(NC(=O)CCCC(=O)O)n1,train,8,0,1,138572 +pos,POS-C026546,Cc1ccccc1Cn1ccc(NC(=O)c2cc(-c3ccccc3)on2)n1,train,8,0,1,305702 +pos,POS-C026547,Cc1ccccc1Cn1ccc(NC(=O)c2ccc3c(c2)OCO3)n1,train,8,0,1,243727 +pos,POS-C026548,Cc1ccccc1Cn1nc(C)c(NC(=O)C2CCCO2)c1C,train,8,0,1,227697 +pos,POS-C026549,Cc1ccccc1Cn1nc(C)c(NC(=O)c2ccn(C)n2)c1C,train,8,0,1,222116 +pos,POS-C026551,Cc1ccccc1N(Cc1cc2cccc(C)c2[nH]c1=O)C(=O)c1cccnc1,train,5,0,1,362996 +pos,POS-C026553,Cc1ccccc1N1CC(C(=O)N2CCCCCC2)CC1=O,train,8,0,1,230704 +pos,POS-C026555,Cc1ccccc1N1CC(C(=O)O)CC1=O,train,8,0,1,25944 +pos,POS-C026556,Cc1ccccc1N1CC(C(=O)O)CCC1=O,train,8,0,1,44473 +pos,POS-C026558,Cc1ccccc1N1CCN(C(=O)Nc2ccc(F)c(Cl)c2)CC1,train,5,0,1,529500 +pos,POS-C026559,Cc1ccccc1N1CCN(C(=O)c2ccc(-n3cnc4ccccc43)nc2)CC1,train,7,0,1,364812 +pos,POS-C026560,Cc1ccccc1N1CCN(CC(=O)N2CCC(C(=O)N3CCCC3)CC2)CC1,train,7,0,1,360777 +pos,POS-C026561,Cc1ccccc1N1CCN(CC2=NS(=O)(=O)c3ccccc3N2)CC1,train,15,0,1,260170 +pos,POS-C026563,Cc1ccccc1N1CCN(CCc2nnc3n2CCCC3)CC1,train,16,0,1,270466 +pos,POS-C026565,Cc1ccccc1N1CCN(S(=O)(=O)c2cc3n(c2)CCCN(C)C3=O)CC1,train,8,0,1,540340 +pos,POS-C026566,Cc1ccccc1N1CCN(c2nccn3nc(-c4ccccc4)cc23)CC1,train,8,0,1,352602 +pos,POS-C026569,Cc1ccccc1NC(=O)CCC(=O)OCC(=O)c1ccccc1,train,5,0,1,250978 +pos,POS-C026570,Cc1ccccc1NC(=O)CCC(=O)c1ccc(C(C)(C)C)cc1,train,8,0,1,542988 +pos,POS-C026571,Cc1ccccc1NC(=O)CCS(=O)(=O)c1ccccc1,train,5,0,1,132653 +pos,POS-C026572,Cc1ccccc1NC(=O)CCSc1nnc(-c2ccccc2)o1,train,5,0,1,207232 +pos,POS-C026574,Cc1ccccc1NC(=O)CN1CCCC1CC(C)O,train,8,0,1,520982 +pos,POS-C026575,Cc1ccccc1NC(=O)CN1c2cc(F)ccc2N(C)S1(=O)=O,train,5,0,1,126620 +pos,POS-C026576,Cc1ccccc1NC(=O)CSc1n[nH]c(-c2ccc(Cl)cc2)n1,train,5,0,1,522202 +pos,POS-C026578,Cc1ccccc1NC(=O)CSc1nnc(-c2ccco2)o1,train,5,0,1,512515 +pos,POS-C026580,Cc1ccccc1NC(=O)Cn1ccnc1C1CC1,train,8,0,1,458302 +pos,POS-C026581,Cc1ccccc1NC(=O)Cn1nc(-c2cccnc2)n(C2CC2)c1=O,train,8,0,1,250319 +pos,POS-C026582,Cc1ccccc1NC(=O)N(CCc1cccs1)Cc1ccco1,train,8,0,1,534072 +pos,POS-C026583,Cc1ccccc1NC(=O)N1CC(c2nc(-c3ccccc3)no2)C1,train,5,0,1,247100 +pos,POS-C026584,Cc1ccccc1NC(=O)N1CCC(N(C)c2ccncn2)CC1,train,8,0,1,229049 +pos,POS-C026585,Cc1ccccc1NC(=O)N1CCN(c2nccs2)C(=O)C1,train,5,0,1,94207 +pos,POS-C026587,Cc1ccccc1NC(=O)NCC#CCN1CCc2ccccc2C1,train,5,0,1,315609 +pos,POS-C026588,Cc1ccccc1NC(=O)NCC#CCOc1ccc2c(c1)OCO2,train,5,0,1,246612 +pos,POS-C026589,Cc1ccccc1NC(=O)NCC(OCCO)c1cccs1,train,5,0,1,142708 +pos,POS-C026590,Cc1ccccc1NC(=O)NCC1(c2cccs2)CCOCC1,train,8,0,1,475231 +pos,POS-C026592,Cc1ccccc1NC(=O)NCc1cc(-c2ccncc2)nn1C,train,8,0,1,214768 +pos,POS-C026593,Cc1ccccc1NC(=O)NCc1cc(-c2ccoc2)cs1,train,8,0,1,164590 +pos,POS-C026595,Cc1ccccc1NC(=O)c1cc(C#N)c2c3ccccc3ccn12,train,5,0,1,302917 +pos,POS-C026597,Cc1ccccc1NC(=O)c1cc2c(C)nn(-c3ccccc3)c2s1,train,8,0,1,481564 +pos,POS-C026598,Cc1ccccc1NC(=O)c1cnn(-c2ccccc2)c1NC(=O)c1ccccc1,train,5,0,1,362463 +pos,POS-C026599,Cc1ccccc1NC(=O)c1cnn2c1NC1=C(C(=O)CCC1)C2c1ccc(C(=O)O)cc1,train,5,0,1,374561 +pos,POS-C026601,Cc1ccccc1NC(=O)c1sc(NC(=O)c2ccncc2)c(C(=O)OC(C)C)c1C,train,8,0,1,352437 +pos,POS-C026603,Cc1ccccc1NC(S)=NCCOc1ccccc1Cc1ccccc1,train,5,0,1,492311 +pos,POS-C026605,Cc1ccccc1NS(=O)(=O)c1cccc2ncccc12,train,8,0,1,120979 +pos,POS-C026606,Cc1ccccc1Nc1nc(N2CCN(CCO)CC2)nc2c1cnn2C,train,8,0,1,267870 +pos,POS-C026607,Cc1ccccc1Nc1nc(NCc2ccccc2)nc2c1cnn2C,train,8,0,1,283516 +pos,POS-C026609,Cc1ccccc1Nc1nc(Nc2ccccc2C)nc(N2CCNCC2)n1,train,8,0,1,320828 +pos,POS-C026610,Cc1ccccc1Nc1nc(Nc2ccccc2C)nc(N2CCOCC2)n1,train,6,0,1,487869 +pos,POS-C026611,Cc1ccccc1Nc1nccc(C2CCCN(C(=O)C3CCC3)C2)n1,train,8,0,1,543148 +pos,POS-C026612,Cc1ccccc1OC(C)C(=O)Nc1nc2ccccc2s1,train,8,0,1,164606 +pos,POS-C026613,Cc1ccccc1OCC(=O)N1CC(S(=O)(=O)c2nccn2C)C1,train,5,0,1,139412 +pos,POS-C026614,Cc1ccccc1OCC(=O)N1CCC(CN2CCN(C)CC2C)CC1,train,8,0,1,327021 +pos,POS-C026615,Cc1ccccc1OCC(=O)N1CCC(CSCc2ccco2)CC1,train,5,0,1,296013 +pos,POS-C026617,Cc1ccccc1OCC(=O)N1CCC(Oc2ncc(Cl)cn2)C1,train,7,0,1,170265 +pos,POS-C026619,Cc1ccccc1OCC(=O)N1CCCC(COCc2ccccc2)C1,train,5,0,1,546199 +pos,POS-C026622,Cc1ccccc1OCC(=O)N1CCN(C(=O)c2ccco2)CC1,train,5,0,1,217937 +pos,POS-C026623,Cc1ccccc1OCC(=O)N1CCN(CC(O)c2ccco2)CC1,train,8,0,1,264396 +pos,POS-C026624,Cc1ccccc1OCC(=O)N1CCN(c2ncc(F)cn2)C(=O)C1,train,5,0,1,166998 +pos,POS-C026625,Cc1ccccc1OCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O,train,5,0,1,282652 +pos,POS-C026627,Cc1ccccc1OCC(=O)NCC(OCCO)c1ccsc1,train,5,0,1,185761 +pos,POS-C026628,Cc1ccccc1OCC(=O)NCC(c1ccccc1)c1c[nH]c2ccccc12,train,5,0,1,375521 +pos,POS-C026629,Cc1ccccc1OCC(=O)NCC(c1cccs1)N(C)C,train,8,0,1,186625 +pos,POS-C026631,Cc1ccccc1OCC(=O)NCC1CC(=O)N(c2ccccc2)C1,train,5,0,1,483361 +pos,POS-C026633,Cc1ccccc1OCC(=O)NCC1CN(c2cccc(Cl)c2)C(=O)O1,train,5,0,1,248313 +pos,POS-C026634,Cc1ccccc1OCC(=O)NCCCNC(=O)c1ccco1,train,8,0,1,524813 +pos,POS-C026635,Cc1ccccc1OCC(=O)NCCn1cc(-c2ccco2)cn1,train,8,0,1,213829 +pos,POS-C026636,Cc1ccccc1OCC(=O)NCCn1ccc(-c2ccccn2)n1,train,8,0,1,253969 +pos,POS-C026637,Cc1ccccc1OCC(=O)NCc1cc(-c2ccco2)on1,train,8,0,1,466853 +pos,POS-C026641,Cc1ccccc1OCC(=O)NCc1nn(C)c2c1COCC2,train,8,0,1,183475 +pos,POS-C026642,Cc1ccccc1OCC(=O)NN=C1CC(=O)CC(C)(C)C1,train,9,0,1,186845 +pos,POS-C026644,Cc1ccccc1OCC(=O)Nc1nc(-c2ccncc2)cs1,train,4,0,1,162324 +pos,POS-C026645,Cc1ccccc1OCC(O)Cn1c(NCc2ccco2)nc2c1c(=O)n(C)c(=O)n2C,train,8,0,1,340185 +pos,POS-C026647,Cc1ccccc1OCCNC(=O)Nc1cccc(S(=O)(=O)N2CCCN(C)CC2)c1,train,8,0,1,345259 +pos,POS-C026648,Cc1ccccc1OCCSc1nnc(C)n1-c1ccccc1,train,9,0,1,214266 +pos,POS-C026649,Cc1ccccc1OCCn1c(C2CCCO2)nc2ccccc21,train,7,0,1,286971 +pos,POS-C026651,Cc1ccccc1OCc1nc(-c2ccc3nnn(C)c3c2)no1,train,5,0,1,162774 +pos,POS-C026654,Cc1ccccc1OCc1nnc(SCc2ccc(F)cc2)n1C,train,8,0,1,209692 +pos,POS-C026655,Cc1ccccc1Oc1cc(-n2ncc3c2CCCC3=O)ncn1,train,10,0,2,204606 +pos,POS-C026657,Cc1ccccc1S(=O)(=O)NC1CCN(C(=O)C2CC2)CC1,train,8,0,1,148407 +pos,POS-C026660,Cc1cccn2c(=O)c(-c3nn[nH]n3)cnc12,train,10,0,1,8567 +pos,POS-C026661,Cc1cccn2c(=O)c(C(=O)NCc3ccc(F)cc3)c(O)nc12,train,5,0,1,159492 +pos,POS-C026663,Cc1cccn2c(=O)c3cc(C(=O)NCCCN4CCOCC4)c(=N)n(CCc4ccccc4)c3nc12,train,4,0,1,399251 +pos,POS-C026664,Cc1cccn2c(=O)nc(SCC(=O)N(C)c3ccccc3)nc12,train,5,0,1,522849 +pos,POS-C026666,Cc1cccn2c(=O)nc(SCc3c(F)cccc3Cl)nc12,train,5,0,1,82189 +pos,POS-C026668,Cc1cccn2c(NC(=O)C(C)C3CCC3)cnc12,train,8,0,1,459031 +pos,POS-C026669,Cc1cccn2cc(-c3ccc(NC(=O)C4CC45CCNCC5)cc3)nc12,train,5,0,1,490390 +pos,POS-C026670,Cc1cccn2cc(-c3ccc(NC(C)c4cc(C)n(C)n4)cc3)nc12,train,8,0,1,316076 +pos,POS-C026673,Cc1cccn2cc(CC(=O)N3CC(C)OC4(CCOCC4)C3)nc12,train,8,0,1,267059 +pos,POS-C026674,Cc1cccn2cc(CC(=O)N3C[C@@H]4CS(=O)(=O)C[C@@H]4C3)nc12,train,16,0,1,138793 +pos,POS-C026675,Cc1cccn2cc(CCNC(=O)CCCc3ccccc3)nc12,train,8,0,1,289349 +pos,POS-C026678,Cc1cccnc1C(=O)N[C@@H](CC(C)C)C(=O)O,train,5,0,1,48832 +pos,POS-C026679,Cc1cccnc1CNC(=O)NC1CC(C)(C)NC(C)(C)C1,train,5,0,1,197069 +pos,POS-C026680,Cc1cccnc1CNS(=O)(=O)c1ccc2c(c1)CC(C)O2,train,8,0,1,134919 +pos,POS-C026681,Cc1cccnc1NC(=O)CC1CSc2nc(C(C)C)cc(=O)n21,train,8,0,1,524982 +pos,POS-C026682,Cc1cccnc1NC(=O)Cc1cc(-c2ccccc2F)on1,train,8,0,1,159427 +pos,POS-C026685,Cc1cccnc1NC(=O)c1c[nH]c2c(Cl)cccc2c1=O,train,5,0,1,117044 +pos,POS-C026686,Cc1cccnc1NC(=O)c1ccccc1I,train,8,0,1,37105 +pos,POS-C026687,Cc1cccnc1Nc1nc(-c2cccc(-n3cnnn3)c2)cs1,train,13,0,2,119650 +pos,POS-C026688,Cc1cccnc1OC1CCN(Cc2cn(C)nn2)CC1,train,8,0,1,108981 +pos,POS-C026689,Cc1cccnc1OC1CCN(Cc2nnc(C(C)C)n2C)CC1,train,5,0,1,236281 +pos,POS-C026691,Cc1cccnc1OCC1CCN(C(=O)CCC(F)(F)F)CC1,train,8,0,1,463528 +pos,POS-C026692,Cc1cccnc1OCC1CCN(C(=O)CN2C(=O)CCC2=O)CC1,train,5,0,1,531079 +pos,POS-C026693,Cc1cccnc1OCC1CCN(C(=O)Cc2ccc(F)cc2)CC1,train,8,0,1,289005 +pos,POS-C026694,Cc1cccnc1OCC1CCN(C(=O)NCc2ccccc2)CC1,train,5,0,1,295024 +pos,POS-C026695,Cc1cccnc1OCC1CCN(C(=O)c2c(F)cccc2F)CC1,train,8,0,1,251555 +pos,POS-C026696,Cc1cccnc1OCC1CCN(C(=O)c2ccccc2Cl)CC1,train,8,0,1,534326 +pos,POS-C026697,Cc1cccnc1OCC1CCN(C2CCCCNC2=O)CC1,train,8,0,1,235939 +pos,POS-C026698,Cc1cccnc1OCC1CCN(Cc2c(C)noc2C)CC1,train,5,0,1,233019 +pos,POS-C026699,Cc1cccnc1OCC1CCN(Cc2nc3c(s2)CCC3)CC1,train,8,0,1,267394 +pos,POS-C026700,Cc1cccnc1OCC1CCN(Cc2nncn2C)CC1,train,5,0,1,151421 +pos,POS-C026702,Cc1cccnc1OCC1CCN(c2cc(=O)n(C)cn2)CC1,train,5,0,1,188105 +pos,POS-C026703,Cc1cccnc1OCC1CCN(c2cccc(C#N)n2)CC1,train,5,0,1,218403 +pos,POS-C026704,Cc1cccnc1OCC1CCN(c2nc3c(S(C)(=O)=O)cccc3s2)CC1,train,5,0,1,289851 +pos,POS-C026705,Cc1cccnc1OCC1CCN(c2ncnc3c2CCC3)CC1,train,8,0,1,264839 +pos,POS-C026706,Cc1cccnc1OCC1CCN(c2ncnc3c2cnn3C)CC1,train,8,0,1,226351 +pos,POS-C026707,Cc1cccnc1OCC1CCN(c2ncnc3ccccc23)CC1,train,8,0,1,539478 +pos,POS-C026708,Cc1cccnc1Oc1ccc(C(=O)O)cc1,train,8,0,1,37504 +pos,POS-C026709,Cc1ccn(-c2c(C(=O)O)c(C)nn2C)n1,train,8,0,1,2785 +pos,POS-C026711,Cc1ccn(-c2cc(Cl)ccc2[C@@H](Oc2cc(-c3ccc(C[C@H](N)C(=O)O)cc3)nc(N)n2)C(F)(F)F)n1,train,8,0,1,374263 +pos,POS-C026712,Cc1ccn(-c2ccc(C(=O)N3CCC(COc4ccccc4)CC3)cc2)n1,train,6,0,1,354724 +pos,POS-C026713,Cc1ccn(-c2ccc(C(=O)O)cc2)n1,train,5,0,1,503808 +pos,POS-C026714,Cc1ccn(-c2ccc(N3CCN(c4ccc(C(C)(C)C)nn4)CC3)nn2)n1,train,5,0,1,297195 +pos,POS-C026715,Cc1ccn(-c2ccc(N3CCN(c4cccnc4C#N)CC3)nn2)n1,train,5,0,1,473329 +pos,POS-C026718,Cc1ccn(-c2cccc(NC(=O)c3cc(-c4ccoc4)n[nH]3)c2)n1,train,8,0,1,202349 +pos,POS-C026722,Cc1ccn(C(C)CC(=O)O)n1,train,9,0,1,558528 +pos,POS-C026723,Cc1ccn(C)c(=O)c1NC(=O)C(C)Oc1ccc(F)cc1,train,8,0,1,130526 +pos,POS-C026724,Cc1ccn(CC(=O)N2CCNC(=O)C2CC(C)C)c(=O)c1,train,5,0,1,150684 +pos,POS-C026725,Cc1ccn(CC(=O)NNC(=S)NCc2ccccc2)n1,train,5,0,1,454667 +pos,POS-C026726,Cc1ccn(CC(=O)O)c(=O)c1,train,8,0,1,439105 +pos,POS-C026727,Cc1ccn(CC(C)(O)C(=O)N2CCC(c3ccc(Br)cc3)CC2)c(=O)c1,train,5,0,1,542683 +pos,POS-C026728,Cc1ccn(CC(C)(O)C(=O)O)c(=O)c1,train,8,0,1,3956 +pos,POS-C026730,Cc1ccn(CC(C)NC(=O)c2cc3c(=O)n(CC(C)C)c4ccccc4n3n2)n1,train,7,0,1,341346 +pos,POS-C026731,Cc1ccn(CC(O)Cn2c3ccccc3c3ccccc32)n1,train,8,0,1,479175 +pos,POS-C026733,Cc1ccn(S(=O)(=O)c2ccc(Cl)c3ccccc23)n1,train,8,0,1,56214 +pos,POS-C026735,Cc1ccn2c(=O)c(C(=O)NCc3ccccc3Cl)c(O)nc2c1,train,5,0,1,158842 +pos,POS-C026736,Cc1ccn2c(=O)c(C(=O)O)cnc2c1,train,8,0,1,8518 +pos,POS-C026737,Cc1ccn2c(=O)c(NC(=O)C(C)Oc3ccc(C)c(C)c3)c(C)nc2c1,train,8,0,1,315733 +pos,POS-C026738,Cc1ccn2c(=O)c(NC(=O)Nc3ccc(C)c(F)c3)c(C)nc2c1,train,8,0,1,206685 +pos,POS-C026739,Cc1ccn2c(=O)nc(SCC(=O)OCc3ccccc3)nc2c1,train,8,0,1,162392 +pos,POS-C026740,Cc1ccn2c(=O)nc(SCC(=O)c3ccc(Cl)cc3)nc2c1,train,5,0,1,117110 +pos,POS-C026741,Cc1ccn2c(=O)nc(SCc3ccccc3F)nc2c1,train,5,0,1,83762 +pos,POS-C026742,Cc1ccn2c(C(=O)C(=O)c3ccccc3)c(-c3ccccc3)nc2c1,train,8,0,1,328327 +pos,POS-C026744,Cc1ccn2c(C(=O)N/N=C/c3ccc4c(c3)OCO4)c(C)nc2c1,train,8,0,1,204843 +pos,POS-C026745,Cc1ccn2c(C(=O)N/N=C/c3cn(-c4ccccc4)nc3-c3cccs3)c(C)nc2c1,train,8,0,1,548584 +pos,POS-C026746,Cc1ccn2c(C(=O)NN=Cc3ccc(Cl)cc3)c(C)nc2c1,train,5,0,1,161383 +pos,POS-C026747,Cc1ccn2c(C(=O)O)cnc2c1,train,8,0,1,445357 +pos,POS-C026748,Cc1ccn2c(NC(=O)C3CC3)c(-c3ccc(F)cc3)nc2c1,train,15,0,2,203696 +pos,POS-C026752,Cc1ccn2cc(C(=O)N3CCC(N4CCCCC4)CC3)nc2c1,train,8,0,1,268879 +pos,POS-C026755,Cc1ccn2cc(C(=O)NCCCN3CCOCC3)nc2c1,train,8,0,1,149147 +pos,POS-C026756,Cc1ccn2cc(C(=O)NCCN(C)C3CCCCC3)nc2c1,train,8,0,1,531679 +pos,POS-C026757,Cc1ccn2cc(C(=O)NCCN3CCc4ccccc4C3)nc2c1,train,8,0,1,539518 +pos,POS-C026758,Cc1ccn2cc(C(=O)NCc3ccc(OC(C)C)cc3)nc2c1,train,8,0,1,256119 +pos,POS-C026759,Cc1ccn2cc(C(=O)O)nc2c1,train,7,0,1,445502 +pos,POS-C026760,Cc1ccn2cc(CCNS(=O)(=O)c3ccc(F)cc3)nc2c1,train,8,0,1,126556 +pos,POS-C026761,Cc1ccn2cnc(C(=O)O)c2c1,train,8,0,1,445440 +pos,POS-C026762,Cc1ccn2nc(C(=O)O)nc2n1,train,6,0,1,432928 +pos,POS-C026763,Cc1ccn2ncc(C(=O)N3CCCC(C(=O)NCC4CC4)C3)c2n1,train,8,0,1,229214 +pos,POS-C026764,Cc1ccn2ncc(C(=O)NCc3cnn(C)c3C)c2n1,train,5,0,1,454375 +pos,POS-C026765,Cc1ccn2ncc(C(=O)O)c2c1,train,8,0,1,445453 +pos,POS-C026766,Cc1ccnc(-c2nc3scc(-c4ccccc4Cl)c3c(=O)[nH]2)c1,train,6,0,1,471805 +pos,POS-C026767,Cc1ccnc(-n2cc(S(=O)(=O)NC3(C)CC3)cn2)c1,train,8,0,1,45991 +pos,POS-C026770,Cc1ccnc(C(C)C)c1NC(=O)c1cc(Cl)c(Cl)nc1Cl,train,8,0,1,86814 +pos,POS-C026771,Cc1ccnc(C(NC(=O)c2ccc(CC(=O)O)cc2)C2CC2)n1,train,8,0,1,213564 +pos,POS-C026773,Cc1ccnc(C2CCN(C(=O)C3(C)CCC(=O)NC3)CC2)n1,train,8,0,1,470980 +pos,POS-C026774,Cc1ccnc(CN2CCC(c3nc(-c4ccccc4)n[nH]3)CC2)n1,train,8,0,1,534925 +pos,POS-C026775,Cc1ccnc(N2CC3CN(C(=O)C4CC(=O)N(C5CCOCC5)C4)CC3C2)n1,train,8,0,1,325410 +pos,POS-C026776,Cc1ccnc(N2CC3CN(C(=O)NC4CCOCC4)CC3C2)n1,train,5,0,1,195004 +pos,POS-C026778,Cc1ccnc(N2CC3CN(C(=O)c4cc(C)oc4C)CC3C2)n1,train,8,0,1,225638 +pos,POS-C026779,Cc1ccnc(N2CC3CN(C(=O)c4cn(C)nn4)CC3C2)n1,train,5,0,1,104453 +pos,POS-C026780,Cc1ccnc(N2CC3CN(C(=O)c4cnn(-c5ccccc5)n4)CC3C2)n1,train,5,0,1,285548 +pos,POS-C026782,Cc1ccnc(N2CC3CN(c4ccc(C(F)(F)F)nc4)CC3C2)n1,train,8,0,1,170835 +pos,POS-C026783,Cc1ccnc(N2CC3CN(c4nc(C5CC5)ns4)CC3C2)n1,train,7,0,1,144464 +pos,POS-C026785,Cc1ccnc(N2CC3CN(c4ncc(C#N)cc4Cl)CC3C2)n1,train,8,0,1,166366 +pos,POS-C026786,Cc1ccnc(N2CC3CN(c4ncncc4F)CC3C2)n1,train,8,0,1,95952 +pos,POS-C026787,Cc1ccnc(N2CCC(C(=O)N3CCCC3)CC2)n1,train,8,0,1,110899 +pos,POS-C026788,Cc1ccnc(N2CCC(n3nc4c(cc3=O)CCCC4)CC2)n1,train,8,0,1,229105 +pos,POS-C026789,Cc1ccnc(N2CCCN(c3ccc4nnc(C)n4n3)CC2)n1,train,5,0,1,144479 +pos,POS-C026790,Cc1ccnc(N2CCN(C(=O)c3cccc(OC(C)C)n3)CC2)c1,train,8,0,1,265014 +pos,POS-C026791,Cc1ccnc(N2CCN(S(=O)(=O)c3c(C)cnn3C)CC2)c1,train,8,0,1,460057 +pos,POS-C026792,Cc1ccnc(N2CCN(c3ccc(-c4ccccc4)nn3)CC2)n1,train,8,0,1,254353 +pos,POS-C026795,Cc1ccnc(N2CCN(c3ncnc4cc(F)ccc34)CC2)n1,train,8,0,1,167011 +pos,POS-C026796,Cc1ccnc(N2CCN(c3nnc(C4CC4)s3)CC2)n1,train,8,0,1,510626 +pos,POS-C026799,Cc1ccnc(NC(=O)CCn2nc(C(F)(F)F)cc2C2CC2)c1,train,8,0,1,130392 +pos,POS-C026801,Cc1ccnc(NC(=O)CN2CCN(c3ccc(F)c(F)c3)C2=O)c1,train,16,0,2,163845 +pos,POS-C026802,Cc1ccnc(NC(=O)CS(=O)(=O)Cc2ccccc2)c1,train,9,0,1,93484 +pos,POS-C026803,Cc1ccnc(NC(=O)c2c[nH]c3c(C(F)(F)F)cccc3c2=O)c1,train,8,0,1,156723 +pos,POS-C026804,Cc1ccnc(NC(=O)c2cccc(NC(=O)C3CCCC3)c2)c1,train,8,0,1,256017 +pos,POS-C026805,Cc1ccnc(NC(=O)c2cccc(NC(=O)c3cccnc3)c2C)c1,train,5,0,1,278244 +pos,POS-C026810,Cc1ccnc(NS(=O)(=O)c2ccc(N)cc2)n1,train,13,0,1,13656 +pos,POS-C026811,Cc1ccnc(Nc2ccc(N3CCN(C(=O)COc4ccccc4)CC3)nn2)c1,train,8,0,1,338431 +pos,POS-C026812,Cc1ccnc(Nc2nc(-c3cn[nH]c3)c(C)s2)n1,train,5,0,1,505454 +pos,POS-C026813,Cc1ccnc(Nc2nc(C)c(C(=O)N3CCC(C)CC3)s2)c1,train,8,0,1,470093 +pos,POS-C026814,Cc1ccnc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)c1,train,8,0,1,522168 +pos,POS-C026816,Cc1ccnc(OCC23CCCC2CN(c2nccc(C#N)n2)C3)n1,train,8,0,1,474508 +pos,POS-C026817,Cc1ccnc(Oc2ccc(NC(=O)C3CC3c3ccc(F)cc3)cc2)n1,train,8,0,1,305200 +pos,POS-C026819,Cc1ccnc2c(C(=O)O)cnn12,train,7,0,1,438149 +pos,POS-C026820,Cc1ccnc2c1NC(=O)c1cccnc1N2C1CC1,train,10,0,1,88218 +pos,POS-C026821,Cc1ccnc2ccc(-c3nc(C4CCCO4)no3)cc12,train,8,0,1,123948 +pos,POS-C026822,Cc1ccnc2ccc(C(=O)N3CC(N4CC5CCCC5C4)C3)cc12,train,5,0,1,319830 +pos,POS-C026823,Cc1ccnc2ccc(C(=O)N3Cc4ccccc4C[C@H]3C(N)=O)cc12,train,8,0,1,306945 +pos,POS-C026825,Cc1ccnc2ccc(C(=O)O)cc12,train,6,0,1,448790 +pos,POS-C026826,Cc1ccnc2sc(C(=O)O)c(C)c12,train,8,0,1,9752 +pos,POS-C026829,Cc1ccncc1CCNC(=O)C1CCC(N)CC1,train,5,0,1,112165 +pos,POS-C026831,Cc1ccncc1N1CCN(C(=O)c2cc(N3CCCC3=O)ccc2F)CC1,train,8,0,1,315359 +pos,POS-C026832,Cc1ccncc1N1CCN(C(=O)c2cn(C3CC3)c3cc(Cl)c(F)cc3c2=O)CC1,train,8,0,1,350422 +pos,POS-C026833,Cc1ccncc1NC(=O)C(C(C)C)N1CCCC1=O,train,8,0,1,108293 +pos,POS-C026835,Cc1ccncc1NC(=O)CC(C)(C)c1ccccc1,train,8,0,1,179626 +pos,POS-C026836,Cc1ccncc1NC(=O)CN1C(=O)COc2ccc(Cl)cc21,train,5,0,1,120049 +pos,POS-C026838,Cc1ccncc1NC(=O)N1CCC2(CCCC2)C1,train,8,0,1,108176 +pos,POS-C026839,Cc1ccncc1Nc1nc(-c2ccc3nsnc3c2)cs1,train,6,0,1,82958 +pos,POS-C026840,Cc1ccncc1Nc1nc(CN2C(=O)CCC2=O)cs1,train,13,0,2,61862 +pos,POS-C026841,Cc1ccncc1[C@@H]1C[C@H]1C(=O)O,train,8,0,1,1792 +pos,POS-C026842,Cc1ccnn1-c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)cc1,train,5,0,1,489311 +pos,POS-C026846,Cc1ccoc1C(=O)NC1(C(=O)O)CC1,train,5,0,1,2220 +pos,POS-C026847,Cc1ccoc1C(=O)NC1(C(=O)O)CCSC1,train,8,0,1,15300 +pos,POS-C026849,Cc1ccoc1C(=O)NCC1Cc2ccccc2CN1,train,8,0,1,134454 +pos,POS-C026852,Cc1ccoc1CN1CCc2c(cccc2C(=O)O)C1,train,5,0,1,132520 +pos,POS-C026853,Cc1ccsc1-c1noc(C2CCC(=O)NC2)n1,train,5,0,1,25492 +pos,POS-C026854,Cc1ccsc1/C=N/NC(=O)c1cc(C(C)C)cc(C(C)C)c1O,train,5,0,1,535602 +pos,POS-C026855,Cc1ccsc1/C=N/NC(=O)c1cc2c(ccc3ccccc32)o1,train,8,0,1,239441 +pos,POS-C026856,Cc1ccsc1/C=N/NC(=O)c1ccc(-n2cccc2)cc1,train,8,0,1,162490 +pos,POS-C026857,Cc1ccsc1C(=CCCN1CCC[C@@H](C(=O)O)C1)c1sccc1C,train,16,0,1,295901 +pos,POS-C026859,Cc1ccsc1C(=O)N1CCC(c2nc(-c3ccccc3)no2)C1,train,8,0,1,207266 +pos,POS-C026862,Cc1ccsc1C(=O)Nc1ccc2c(c1)CCC(=O)N2C,train,8,0,1,127042 +pos,POS-C026863,Cc1ccsc1C(=O)Nc1cccn2nc(C(C)C)nc12,train,8,0,1,457834 +pos,POS-C026866,Cc1ccsc1C(=O)OCC(=O)NCc1cccc(Cl)c1,train,5,0,1,87219 +pos,POS-C026867,Cc1ccsc1C(O)CNc1ncc(Br)cn1,train,5,0,1,12370 +pos,POS-C026869,Cc1ccsc1C1NC(=O)c2c(sc3c2CCN(C)C3)N1,train,5,0,1,97165 +pos,POS-C026870,Cc1ccsc1CCC(=O)N1CC2(CC(c3ccccc3)C2)C1,train,8,0,1,291504 +pos,POS-C026871,Cc1ccsc1CCC(=O)N1CC2CN(c3ccc4nncn4n3)CC2C1,train,5,0,1,260794 +pos,POS-C026873,Cc1ccsc1CCC(=O)NCc1ccnc(-c2ccsc2)c1,train,7,0,1,211218 +pos,POS-C026874,Cc1ccsc1CCC(=O)NCc1cncc(-c2ccoc2)c1,train,8,0,1,210070 +pos,POS-C026878,Cc1ccsc1CNn1cnnc1SCc1ccccc1F,train,8,0,1,90207 +pos,POS-C026879,Cc1ccsc1S(=O)(=O)N1CCC(OCC(=O)O)CC1,train,5,0,1,31068 +pos,POS-C026880,Cc1ccsc1S(=O)(=O)N1CCC(n2cccn2)C1,train,8,0,1,27726 +pos,POS-C026882,Cc1cn(-c2c(F)cccc2F)nc1C(=O)O,train,4,0,1,19886 +pos,POS-C026883,Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1,train,18,0,2,497294 +pos,POS-C026884,Cc1cn(-c2ccc(Cl)cc2)nc1NC(=O)C1CCNC(=O)C1,train,8,0,1,129836 +pos,POS-C026885,Cc1cn(-c2ccc(F)cc2)nc1C(=O)O,train,8,0,1,505061 +pos,POS-C026887,Cc1cn(-c2ccccc2)nc1/C=N/NC(=O)c1ccncc1,train,8,0,1,162711 +pos,POS-C026888,Cc1cn(-c2ccccc2)nc1C(=O)O,train,7,0,1,503751 +pos,POS-C026890,Cc1cn(-c2ccccc2)nc1NC(=O)N(C)C(C1CC1)C1CC1,train,8,0,1,264663 +pos,POS-C026891,Cc1cn(-c2ccccc2Cl)nc1C(=O)O,train,5,0,1,20566 +pos,POS-C026894,Cc1cn(C)nc1C(=O)O,train,5,0,1,430494 +pos,POS-C026895,Cc1cn(C)nc1CN1CCOc2c(cccc2C(=O)O)C1,train,8,0,1,138359 +pos,POS-C026896,Cc1cn(C)nc1NC(=O)NCCc1cccc(C(N)=O)c1,train,5,0,1,103822 +pos,POS-C026897,Cc1cn(C2CCCCC2)nc1NC(=O)NC(C)C1CCC(F)(F)CC1,train,5,0,1,272245 +pos,POS-C026899,Cc1cn([C@@H]2O[C@H](CO)[C@@H](N=[N+]=[N-])[C@H]2O)c(=O)nc1N,train,5,0,1,503086 +pos,POS-C026901,Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)nc1N,train,5,0,1,5006 +pos,POS-C026904,Cc1cn2c(=O)c(C(=O)NCc3ccc(F)cc3)cnc2s1,train,8,0,1,83723 +pos,POS-C026905,Cc1cn2c(=O)cc(CNC(CO)c3ccccc3C)nc2s1,train,8,0,1,523951 +pos,POS-C026906,Cc1cn2c(CN(C)C(=O)c3cn[nH]c3)c(C)nc2s1,train,8,0,1,43932 +pos,POS-C026907,Cc1cn2c(S(=O)(=O)N3CCCCC3)c(C(C)C)nc2s1,train,6,0,1,511361 +pos,POS-C026908,Cc1cn2c(S(=O)(=O)NC3CCCCC3)c(C(C)C)nc2s1,train,8,0,1,515022 +pos,POS-C026909,Cc1cn2c(n1)C(C)CC(C(=O)O)C2,train,8,0,1,502977 +pos,POS-C026911,Cc1cn2c3c(=O)[nH]c(=O)n(C)c3nc2n1CC1CCCO1,train,5,0,1,510398 +pos,POS-C026912,Cc1cn2c3c(=O)[nH]c(=O)n(C)c3nc2n1CCN1CCC(Cc2ccccc2)CC1,train,5,0,1,547832 +pos,POS-C026914,Cc1cn2c3c(=O)n(CC(=O)C(C)(C)C)c(=O)n(C)c3nc2n1C1CCCC1,train,8,0,1,298272 +pos,POS-C026916,Cc1cn2c3c(=O)n(CCC(C)C)c(=O)n(C)c3nc2n1CCO,train,8,0,1,151725 +pos,POS-C026917,Cc1cn2ccnc(C(=O)O)c2n1,train,8,0,1,438118 +pos,POS-C026918,Cc1cn2nc(C(=O)N3CCN(c4ccccc4F)CC3)ccc2n1,train,5,0,1,209750 +pos,POS-C026919,Cc1cn2nc(C(=O)NCCN3CCN(c4cccc(C)c4C)CC3)cc2c(=O)[nH]1,train,8,0,1,343607 +pos,POS-C026920,Cc1cn2nc(C(=O)NCc3ccc(Br)cc3)ccc2n1,train,5,0,1,85005 +pos,POS-C026921,Cc1cn2nc(C(=O)NCc3ccccc3Cl)ccc2n1,train,8,0,1,512371 +pos,POS-C026922,Cc1cn2nc(C(=O)Nc3ccc4c(c3)OCCO4)cc2c(N2CCSCC2)n1,train,5,0,1,285473 +pos,POS-C026923,Cc1cn2nc(C(=O)Nc3ccc4c(c3)OCCO4)ccc2n1,train,8,0,1,121522 +pos,POS-C026925,Cc1cn2nc(C(=O)Nc3nc4c(C)cccc4s3)ccc2n1,train,8,0,1,119523 +pos,POS-C026926,Cc1cn2nc(NCC3(N4CCSCC4)CCCC3)sc2n1,train,8,0,1,113080 +pos,POS-C026927,Cc1cn2nc(OCC3CCN(C(=O)C4(c5ccccc5)CC4)CC3)ccc2n1,train,8,0,1,356045 +pos,POS-C026929,Cc1cn2nc(OCC3CCN(C(=O)Cn4nnc5ccccc54)CC3)ccc2n1,train,8,0,1,316243 +pos,POS-C026930,Cc1cn2nc(OCC3CCN(C(=O)NCC4CCCO4)CC3)ccc2n1,train,5,0,1,536543 +pos,POS-C026931,Cc1cn2nc(OCC3CCN(C(=O)c4ccc(-n5nc(C)cc5C)nn4)CC3)ccc2n1,train,5,0,1,356487 +pos,POS-C026932,Cc1cn2nc(OCC3CCN(C(=O)c4noc5c4CCCC5)CC3)ccc2n1,train,8,0,1,320628 +pos,POS-C026933,Cc1cn2nc(OCC3CCN(Cc4nc(C(C)C)no4)CC3)ccc2n1,train,8,0,1,269593 +pos,POS-C026934,Cc1cn2nc(OCC3CCN(S(=O)(=O)CCC(F)(F)F)CC3)ccc2n1,train,5,0,1,145057 +pos,POS-C026936,Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1CC[C@H](N)C1,train,8,0,1,549648 +pos,POS-C026937,Cc1cn2nnc(C(=O)N3CCCC3C3CCCC3)c2c(=O)[nH]1,train,5,0,1,146411 +pos,POS-C026941,Cc1cn[nH]c1CNC1CCc2nc(-c3ccc(F)cc3F)cn2C1,train,8,0,1,212841 +pos,POS-C026942,Cc1cn[nH]c1NC(=O)Nc1ccc(Cn2ccccc2=O)cc1,train,5,0,1,168755 +pos,POS-C026943,Cc1cnc(-c2cc(N3CCN(C(=O)CCS(C)(=O)=O)CC3)ncc2Cl)c(C)c1,train,5,0,1,294406 +pos,POS-C026945,Cc1cnc(-c2ccc(OC(F)(F)F)cc2)n1Cc1ccccc1OCCC[C@@H](C)CC(=O)O,train,8,0,1,550443 +pos,POS-C026946,Cc1cnc(-c2cccc(C(=O)O)c2)s1,train,8,0,1,20974 +pos,POS-C026949,Cc1cnc(-c2cnc(NCCNc3ccc(C#N)cn3)nc2-c2ccc(Cl)cc2Cl)[nH]1,train,18,0,1,489006 +pos,POS-C026950,Cc1cnc(-c2nc(-c3cccc(-n4c(C)c[nH]c4=O)c3)no2)c(C)c1,train,5,0,1,243993 +pos,POS-C026952,Cc1cnc(=O)[nH]c1N,train,5,0,1,557256 +pos,POS-C026954,Cc1cnc(C(=O)N2CCC(COc3ccc(C)nn3)CC2)cn1,train,5,0,1,184721 +pos,POS-C026956,Cc1cnc(C(=O)N2CCCCC2c2nnc(C3CCC3)o2)c(C)c1,train,8,0,1,265030 +pos,POS-C026957,Cc1cnc(C(=O)N2CCN(C(=O)C3CCCO3)CC2)c(F)c1,train,8,0,1,518995 +pos,POS-C026958,Cc1cnc(C(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)c(F)c1,train,8,0,1,164018 +pos,POS-C026959,Cc1cnc(C(=O)N2CCN(c3ncncc3C)CC2)c(F)c1,train,8,0,1,462562 +pos,POS-C026960,Cc1cnc(C(=O)N2CCn3c(C(F)(F)F)nc(C4CCN(C)CC4)c3C2)o1,train,7,0,1,223742 +pos,POS-C026961,Cc1cnc(C(=O)NC(CO)c2ccccc2C(F)(F)F)cn1,train,8,0,1,87459 +pos,POS-C026962,Cc1cnc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)cn1,train,16,0,1,323459 +pos,POS-C026966,Cc1cnc(C(=O)Nc2nc(-c3ccccn3)cs2)c(F)c1,train,8,0,1,82691 +pos,POS-C026968,Cc1cnc(C)c(N2CC(c3nc(-c4ccccc4)no3)C2)n1,train,8,0,1,523117 +pos,POS-C026969,Cc1cnc(C)c(N2CCC(c3ncc[nH]3)CC2)n1,train,9,0,1,73913 +pos,POS-C026972,Cc1cnc(C2CCN(C(=O)c3cn(CC(F)(F)F)nc3C)CC2)s1,train,8,0,1,518709 +pos,POS-C026973,Cc1cnc(CN2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)nc1,train,8,0,1,218980 +pos,POS-C026974,Cc1cnc(CNC(=O)c2c(=O)c3ccc(N4CCCN(C)CC4)nc3n3c2sc2ccccc23)cn1,train,9,0,1,496834 +pos,POS-C026975,Cc1cnc(COCC(=O)N2CCC3(CCCN3C)CC2)o1,train,7,0,1,464906 +pos,POS-C026977,Cc1cnc(Cn2cnc3c(N(C)C)ncnc32)cn1,train,5,0,1,43953 +pos,POS-C026978,Cc1cnc(Cn2cnc3c(nnn3-c3ccccc3)c2=O)o1,train,5,0,1,84429 +pos,POS-C026979,Cc1cnc(N(C(=O)N2CCOCC2)C(=O)N2CCOCC2)s1,train,8,0,1,75995 +pos,POS-C026980,Cc1cnc(N(C)C2CCCN(C(=O)CCC(F)(F)F)C2)nc1,train,8,0,1,107962 +pos,POS-C026981,Cc1cnc(N(C)C2CCCN(C(=O)CCc3ccccc3Br)C2)nc1,train,5,0,1,540046 +pos,POS-C026982,Cc1cnc(N(C)C2CCCN(C(=O)COc3ccccc3C)C2)nc1,train,8,0,1,296848 +pos,POS-C026983,Cc1cnc(N(C)C2CCCN(C(=O)NC3CCCC3)C2)nc1,train,8,0,1,196661 +pos,POS-C026984,Cc1cnc(N(C)C2CCCN(C(=O)c3c(F)cccc3F)C2)nc1,train,8,0,1,216475 +pos,POS-C026985,Cc1cnc(N(C)C2CCCN(C(=O)c3cscn3)C2)nc1,train,8,0,1,104312 +pos,POS-C026986,Cc1cnc(N(C)C2CCCN(C(=O)c3sc(C)nc3C)C2)nc1,train,8,0,1,470662 +pos,POS-C026987,Cc1cnc(N(C)C2CCCN(CC3COCCO3)C2)nc1,train,8,0,1,465184 +pos,POS-C026989,Cc1cnc(N(C)C2CCCN(Cc3ccccc3F)C2)nc1,train,8,0,1,227130 +pos,POS-C026990,Cc1cnc(N(C)C2CCCN(Cc3cncs3)C2)nc1,train,8,0,1,109266 +pos,POS-C026991,Cc1cnc(N(C)C2CCCN(c3cc(C4CCC4)ncn3)C2)nc1,train,8,0,1,536239 +pos,POS-C026993,Cc1cnc(N(C)C2CCCN(c3ncc(Cl)cn3)C2)nc1,train,8,0,1,102137 +pos,POS-C026996,Cc1cnc(N(C)CC2CCN(C(=O)OC(C)(C)C)CC2)nc1,train,8,0,1,197232 +pos,POS-C026997,Cc1cnc(N2C(=O)C(C)SC2c2ccc(Cl)cc2)s1,train,5,0,1,59007 +pos,POS-C026998,Cc1cnc(N2CC3CC(C)N(c4nccc(C(F)(F)F)n4)C3C2)nc1,train,8,0,1,174585 +pos,POS-C026999,Cc1cnc(N2CCC(COc3ccc4nccn4n3)CC2)nc1,train,5,0,1,525142 +pos,POS-C027000,Cc1cnc(N2CCC(COc3ncccc3C)CC2)s1,train,6,0,1,146145 +pos,POS-C027001,Cc1cnc(N2CCCC(NS(=O)(=O)C3CC3)C2)s1,train,8,0,1,32086 +pos,POS-C027002,Cc1cnc(N2CCN(c3cc(C)nc(C(C)C)n3)CC2)nc1,train,8,0,1,526497 +pos,POS-C027003,Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1,train,16,0,1,509508 +pos,POS-C027004,Cc1cnc(NC(=O)CC2(Cn3cnnn3)CCCCC2)s1,train,5,0,1,76286 +pos,POS-C027005,Cc1cnc(NC(=O)COc2cccc3c2ccn3C)s1,train,8,0,1,90622 +pos,POS-C027006,Cc1cnc(NC(=O)CSc2n[nH]c(C(NC(=O)c3ccc(Cl)cc3Cl)C(C)C)n2)s1,train,5,0,1,251298 +pos,POS-C027007,Cc1cnc(NC(=O)NC2CCN(CCc3ccccc3)CC2)s1,train,5,0,1,232073 +pos,POS-C027008,Cc1cnc(NC(=O)Nc2cc(Br)c(C)cc2OC[C@@H]2CNCCO2)cn1,train,8,0,1,530799 +pos,POS-C027009,Cc1cnc(NC(=O)c2c[nH]c3c(F)cccc3c2=O)s1,train,10,0,2,453217 +pos,POS-C027012,Cc1cnc(NC(=O)c2ccc(COc3ccccc3Cl)o2)s1,train,8,0,1,118602 +pos,POS-C027015,Cc1cnc(NCC2(S(N)(=O)=O)CCC2)nc1,train,8,0,1,5372 +pos,POS-C027016,Cc1cnc(NCCN2Cc3ccccc3OCC2=O)nc1,train,8,0,1,462675 +pos,POS-C027017,Cc1cnc(NC[C@H]2CC(=O)N(C(C)(C)C)[C@@H]2c2cnn(C)c2)nc1,train,8,0,1,531763 +pos,POS-C027018,Cc1cnc(NCc2ccnc(N3CCOC(C)C3)c2)nc1C,train,8,0,1,190913 +pos,POS-C027019,Cc1cnc(Nc2ccc(F)cc2Cl)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2cccc(Cl)c2)c1,train,5,0,1,362142 +pos,POS-C027020,Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1,train,5,0,1,496522 +pos,POS-C027021,Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1,train,24,0,1,395898 +pos,POS-C027023,Cc1cnc(OC2CCN(C(=O)NCC3CCCO3)CC2)nc1,train,8,0,1,464756 +pos,POS-C027024,Cc1cnc(OC2CCN(CC3CC(=O)N(C)C3)CC2)nc1,train,5,0,1,152858 +pos,POS-C027025,Cc1cnc(OC2CCN(Cc3scnc3C)CC2)nc1,train,8,0,1,107104 +pos,POS-C027026,Cc1cnc(OC2CCN(S(=O)(=O)N(C)C)CC2)nc1,train,8,0,1,32718 +pos,POS-C027027,Cc1cnc(OC2CCN(S(=O)(=O)c3c(C)cc(C)cc3C)CC2)nc1,train,5,0,1,535890 +pos,POS-C027028,Cc1cnc(OC2CCN(c3ccnc(C(C)C)n3)CC2)nc1,train,5,0,1,191029 +pos,POS-C027029,Cc1cnc(OC2CCN(c3nccc(C(F)(F)F)n3)CC2)nc1,train,5,0,1,92706 +pos,POS-C027030,Cc1cnc(OCC23CCCC2CN(C(=O)C(C)C)C3)nc1,train,8,0,1,194329 +pos,POS-C027032,Cc1cnc(OCC23CCCC2CN(C(=O)Cc2c(C)noc2C)C3)nc1,train,8,0,1,296964 +pos,POS-C027033,Cc1cnc(OCC23CCCC2CN(C(=O)Cc2noc4ccccc24)C3)nc1,train,8,0,1,338179 +pos,POS-C027035,Cc1cnc(OCC23CCCC2CN(C(=O)c2ccc(-n4nc(C)cc4C)nn2)C3)nc1,train,5,0,1,547700 +pos,POS-C027037,Cc1cnc(OCC23CCCC2CN(C(=O)c2ccncc2F)C3)nc1,train,8,0,1,534431 +pos,POS-C027039,Cc1cnc(OCC23CCCC2CN(c2ncccn2)C3)nc1,train,8,0,1,184431 +pos,POS-C027040,Cc1cnc(OCC2CCCN(C(=O)CCC(F)(F)F)C2)nc1,train,8,0,1,105542 +pos,POS-C027041,Cc1cnc(OCC2CCCN(C(=O)N3CCOCC3)C2)nc1,train,5,0,1,464777 +pos,POS-C027042,Cc1cnc(OCC2CCCN(C(=O)Nc3c(F)cccc3F)C2)nc1,train,8,0,1,216491 +pos,POS-C027043,Cc1cnc(OCC2CCCN(C(=O)c3cscn3)C2)nc1,train,8,0,1,100406 +pos,POS-C027044,Cc1cnc(OCC2CCCN(CC3CCOCC3)C2)nc1,train,5,0,1,196444 +pos,POS-C027045,Cc1cnc(OCC2CCCN(Cc3cc(F)cc(F)c3)C2)nc1,train,8,0,1,220287 +pos,POS-C027046,Cc1cnc(OCC2CCCN(Cc3nc(C(C)C)no3)C2)nc1,train,8,0,1,195009 +pos,POS-C027047,Cc1cnc(OCC2CCCN(Cc3nnc4n3CCC4)C2)nc1,train,8,0,1,193556 +pos,POS-C027048,Cc1cnc(OCC2CCCN(Cc3nncn3C)C2)nc1,train,8,0,1,111452 +pos,POS-C027049,Cc1cnc(OCC2CCCN(c3ccc(C#N)cn3)C2)nc1,train,7,0,1,177119 +pos,POS-C027050,Cc1cnc(OCC2CCCN(c3ccc4nnc(C)n4n3)C2)nc1,train,8,0,1,185110 +pos,POS-C027052,Cc1cnc(OCC2CCCN(c3ccncc3Cl)C2)nc1,train,8,0,1,136959 +pos,POS-C027055,Cc1cnc(OCC2CCCN(c3ncc(F)cn3)C2)nc1,train,8,0,1,458721 +pos,POS-C027056,Cc1cnc(OCC2CCCN(c3ncnc4c3cnn4C)C2)nc1,train,16,0,2,185059 +pos,POS-C027057,Cc1cnc2c(C(=O)NCCO)cn(Cc3ncnc(N(C)C)c3C)c2c1,train,8,0,1,266038 +pos,POS-C027058,Cc1cnc2c(C(=O)O)cnn2c1,train,5,0,1,438025 +pos,POS-C027059,Cc1cnc2c(c1)N(C(=O)CC(C)NC(=O)C1CCCCC1)CCO2,train,8,0,1,536364 +pos,POS-C027060,Cc1cnc2c(c1)c(C)nn2CC(=O)O,train,9,0,1,1538 +pos,POS-C027061,Cc1cnc2c(c1)c(C1CC1)nn2CC(=O)O,train,8,0,1,25448 +pos,POS-C027063,Cc1cnc2c(c1N1CCc3ccccc3C1)c(=O)n(C)c(=O)n2C,train,5,0,1,254067 +pos,POS-C027064,Cc1cnc2c(c1NCCN1CCOCC1)c(=O)n(C)c(=O)n2C,train,7,0,1,151704 +pos,POS-C027065,Cc1cnc2c(c1NCc1ccco1)c(=O)n(C)c(=O)n2C,train,8,0,1,457586 +pos,POS-C027066,Cc1cnc2c(c1SCC(=O)NC1CCCC1)c(=O)n(C)c(=O)n2C,train,5,0,1,188753 +pos,POS-C027068,Cc1cnc2c(cnn2CC(=O)NCCN2CCc3ccccc3C2)c1,train,8,0,1,290166 +pos,POS-C027069,Cc1cnc2c(cnn2CC(=O)O)c1,train,8,0,1,446306 +pos,POS-C027070,Cc1cnc2c(cnn2Cc2nc(C3CCCCC3)no2)c1,train,8,0,1,139837 +pos,POS-C027071,Cc1cnc2cc(C(=O)NC3CCCN(c4ncccn4)C3)ccn12,train,8,0,1,474370 +pos,POS-C027072,Cc1cnc2cc(C(=O)O)ccn12,train,5,0,1,445397 +pos,POS-C027073,Cc1cnc2n(c1=O)C(CC(=O)N1CC(Cn3cc(Cl)cn3)C1)CS2,train,8,0,1,462467 +pos,POS-C027074,Cc1cnc2n(c1=O)C(CC(=O)N1CCC(C)CC1)CS2,train,10,0,1,108457 +pos,POS-C027076,Cc1cnc2n(c1=O)C(CC(=O)NCCC(c1ccccc1)c1ccccc1)CS2,train,5,0,1,493835 +pos,POS-C027077,Cc1cnc2nn(CC(=O)O)cc2c1,train,8,0,1,446322 +pos,POS-C027078,Cc1cnc2nn(CCC(=O)O)cc2c1,train,8,0,1,1491 +pos,POS-C027080,Cc1cncc(-c2noc(C3(C(F)F)CCCC3)n2)c1,train,6,0,1,63291 +pos,POS-C027081,Cc1cncc(C(=O)N2CCN(C(=O)C3CCCO3)CC2)n1,train,5,0,1,106682 +pos,POS-C027082,Cc1cncc(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)n1,train,8,0,1,166613 +pos,POS-C027083,Cc1cncc(C(=O)N[C@@H]2Cc3ccccc3[C@H]2N)c1,train,5,0,1,517343 +pos,POS-C027085,Cc1cncc(C(=O)Nc2cccc(-c3cn4cccc(C)c4n3)c2)n1,train,7,0,1,481662 +pos,POS-C027086,Cc1cncc(C(=O)Nc2nc(-c3ccc(F)cc3F)cs2)n1,train,5,0,1,511953 +pos,POS-C027087,Cc1cncc(CCC(=O)Nc2ccc(Nc3ncccn3)cc2)c1,train,5,0,1,250032 +pos,POS-C027089,Cc1cncc(CNC(=O)N2CCCC3(CCOCC3)C2)c1,train,8,0,1,194259 +pos,POS-C027093,Cc1cnccc1CCNC(=O)Nc1cccc(-c2n[nH]c3c2COCC3)c1,train,5,0,1,542476 +pos,POS-C027094,Cc1cnccc1NC(=O)NC(C)(CO)C1CCCCC1,train,8,0,1,153513 +pos,POS-C027095,Cc1cnccc1NC(=O)N[C@@H]1c2ccccc2C[C@@H]1O,train,8,0,1,130810 +pos,POS-C027096,Cc1cnccc1OCC1CCN(C(=O)C2CC(F)(F)C2)CC1,train,16,0,2,186060 +pos,POS-C027097,Cc1cnccc1OCC1CCN(C(=O)C2CCCCO2)CC1,train,8,0,1,477166 +pos,POS-C027098,Cc1cnccc1OCC1CCN(C(=O)N2CCOCC2)CC1,train,8,0,1,194543 +pos,POS-C027099,Cc1cnccc1OCC1CCN(C(=O)NC2CCCCC2)CC1,train,5,0,1,271888 +pos,POS-C027102,Cc1cnccc1OCC1CCN(C2CCCNC2=O)CC1,train,5,0,1,194381 +pos,POS-C027104,Cc1cnccc1OCC1CCN(Cc2ccc(C#N)cc2F)CC1,train,5,0,1,286483 +pos,POS-C027105,Cc1cnccc1OCC1CCN(S(=O)(=O)C2CC2)CC1,train,8,0,1,110458 +pos,POS-C027108,Cc1cnccc1OCC1CCN(c2nc3cnccc3s2)CC1,train,8,0,1,219600 +pos,POS-C027109,Cc1cnccc1OCC1CCN(c2ncnc3c2ncn3C)CC1,train,5,0,1,226382 +pos,POS-C027110,Cc1cnccc1OCC1CCN(c2ncnc3cnccc23)CC1,train,5,0,1,256982 +pos,POS-C027116,Cc1cncnc1N1CCN(C(=O)c2cc3c(nn2)CCCC3)CC1,train,5,0,1,226264 +pos,POS-C027117,Cc1cncnc1N1CCN(C(=O)c2ccc3nccn3n2)CC1,train,8,0,1,132302 +pos,POS-C027118,Cc1cncnc1N1CCN(c2ccc(C(F)(F)F)cn2)CC1,train,8,0,1,92667 +pos,POS-C027119,Cc1cncnc1N1CCN(c2cccc3[nH]c(=O)[nH]c23)CC1,train,8,0,1,518279 +pos,POS-C027120,Cc1cnn(-c2c(C(=O)O)c(C)nn2C)c1,train,8,0,1,2738 +pos,POS-C027121,Cc1cnn(-c2cc(N3CCC(Cc4ccccc4)CC3)ncn2)c1,train,6,0,1,290111 +pos,POS-C027123,Cc1cnn(-c2cc(N3CCN(S(=O)(=O)C4CC4)CC3)ncn2)c1,train,8,0,1,107341 +pos,POS-C027124,Cc1cnn(-c2cc(N3CCN(c4cccc(C)c4C)CC3)ncn2)c1,train,5,0,1,293498 +pos,POS-C027125,Cc1cnn(-c2cc(N3CCN(c4ccccn4)CC3)ncn2)c1,train,8,0,1,177778 +pos,POS-C027127,Cc1cnn(-c2cc(NCc3ccc(Br)cc3)ncn2)c1,train,8,0,1,512620 +pos,POS-C027128,Cc1cnn(-c2cc(NCc3ccccc3OC(F)(F)F)ncn2)c1,train,8,0,1,120588 +pos,POS-C027129,Cc1cnn(-c2cc(NCc3ccnc(N4CCOCC4)c3)ncn2)c1,train,8,0,1,222530 +pos,POS-C027130,Cc1cnn(-c2ccc(C(=O)N3CCC(NC(=O)C4CC4)CC3)cc2)c1,train,5,0,1,293098 +pos,POS-C027132,Cc1cnn(-c2ccccc2)c1C(=O)NCCc1c[nH]c2ccccc12,train,5,0,1,308907 +pos,POS-C027133,Cc1cnn(C(C(=O)O)C(C)C)c1,train,8,0,1,442405 +pos,POS-C027134,Cc1cnn(C(C)C(=O)O)c1,train,8,0,1,557728 +pos,POS-C027135,Cc1cnn(C)c1-c1nc(C2(c3ccccc3)CCC2)no1,train,8,0,1,171924 +pos,POS-C027137,Cc1cnn(C)c1S(=O)(=O)N(C)C(C(=O)O)c1ccccc1Cl,train,5,0,1,65331 +pos,POS-C027138,Cc1cnn(C)c1S(=O)(=O)N(C)C(C)c1cccc(-c2ccncc2)c1,train,16,0,1,260162 +pos,POS-C027139,Cc1cnn(C)c1S(=O)(=O)N1CCc2ccc(C(=O)O)cc2C1,train,5,0,1,458384 +pos,POS-C027144,Cc1cnn(C)c1S(=O)(=O)NCC(Oc1ccc(F)cc1)C(=O)O,train,5,0,1,66133 +pos,POS-C027145,Cc1cnn(C)c1S(=O)(=O)NCc1cccc(OCC(=O)O)c1,train,5,0,1,69535 +pos,POS-C027146,Cc1cnn(C)c1S(=O)(=O)NCc1ccccc1CC(=O)O,train,5,0,1,69389 +pos,POS-C027147,Cc1cnn(C)c1S(=O)(=O)NCc1nc(C(F)(F)F)cs1,train,8,0,1,1396 +pos,POS-C027148,Cc1cnn(C)c1S(=O)(=O)Nc1ccc(CCCC(=O)O)cc1,train,5,0,1,103442 +pos,POS-C027150,Cc1cnn(C2CC3CCC(C2)N3C(=O)CCc2c(C)noc2C)c1,train,8,0,1,269152 +pos,POS-C027151,Cc1cnn(C2CC3CCC(C2)N3C(=O)CSC2CCCC2)c1,train,5,0,1,236253 +pos,POS-C027152,Cc1cnn(C2CC3CCC(C2)N3C(=O)Cc2ccc(F)cc2F)c1,train,8,0,1,255062 +pos,POS-C027153,Cc1cnn(C2CC3CCC(C2)N3C(=O)Cn2cnc(C)cc2=O)c1,train,8,0,1,229427 +pos,POS-C027155,Cc1cnn(C2CC3CCC(C2)N3C(=O)c2cc(C)n(C)n2)c1,train,5,0,1,191047 +pos,POS-C027156,Cc1cnn(C2CC3CCC(C2)N3C(=O)c2ccc(Cl)s2)c1,train,8,0,1,133452 +pos,POS-C027158,Cc1cnn(C2CC3CCC(C2)N3Cc2c(F)cccc2Cl)c1,train,8,0,1,220007 +pos,POS-C027161,Cc1cnn(C2CC3CCC(C2)N3c2cc(=O)n(C)c(=O)[nH]2)c1,train,8,0,1,146663 +pos,POS-C027163,Cc1cnn(C2CCCN(c3ncnc4[nH]ccc34)C2)c1,train,8,0,1,101311 +pos,POS-C027164,Cc1cnn(C2CCN(C(=O)N3CCOCC3)C2)c1,train,8,0,1,51389 +pos,POS-C027165,Cc1cnn(C2CCN(C(=O)NCC3(c4cccc(Br)c4)CC3)C2)c1,train,8,0,1,535054 +pos,POS-C027166,Cc1cnn(C2CCN(C(=O)c3ccnc4[nH]c(=O)[nH]c34)CC2)c1,train,8,0,1,136114 +pos,POS-C027167,Cc1cnn(C2CCN(C(=O)c3cncc(-c4ccccc4)c3)C2)c1,train,8,0,1,282904 +pos,POS-C027168,Cc1cnn(C2CCN(S(=O)(=O)c3cc(F)c(C)cc3F)C2)c1,train,8,0,1,95455 +pos,POS-C027170,Cc1cnn(CC(=O)Nc2cnn(C(C)(C)C)c2)c1,train,5,0,1,452625 +pos,POS-C027171,Cc1cnn(CC(=O)O)c1,train,8,0,1,430422 +pos,POS-C027172,Cc1cnn(CC2CN(C(=O)C(C)(C)Oc3ccc(Cl)cc3)C2)c1,train,8,0,1,223355 +pos,POS-C027173,Cc1cnn(CC2CN(C(=O)Cc3ccc(F)cc3F)C2)c1,train,8,0,1,130014 +pos,POS-C027174,Cc1cnn(CC2CN(C(=O)Cn3cnc(C)c(C)c3=O)C2)c1,train,8,0,1,146693 +pos,POS-C027178,Cc1cnn(CC2CN(C(=O)c3ccc(OC4CCCC4)nc3)C2)c1,train,8,0,1,265420 +pos,POS-C027179,Cc1cnn(CC2CN(C(=O)c3cccc4c3OCCO4)C2)c1,train,8,0,1,175729 +pos,POS-C027180,Cc1cnn(CC2CN(C(=O)c3ccccc3C(F)(F)F)C2)c1,train,8,0,1,516800 +pos,POS-C027181,Cc1cnn(CC2CN(C(=O)c3csc(-c4ccccc4)n3)C2)c1,train,8,0,1,211859 +pos,POS-C027182,Cc1cnn(CC2CN(C(c3ccccc3)c3ccccc3)C2)c1,train,8,0,1,315482 +pos,POS-C027183,Cc1cnn(CC2CN(Cc3ccc(C(F)(F)F)cc3)C2)c1,train,8,0,1,133962 +pos,POS-C027187,Cc1cnn(CC2CN(S(=O)(=O)c3cccc4ccccc34)C2)c1,train,7,0,1,213480 +pos,POS-C027188,Cc1cnn(CC2CN(c3ccc4cc(Cl)ccc4n3)C2)c1,train,5,0,1,166356 +pos,POS-C027189,Cc1cnn(CC2CN(c3nc(C)nc4sc5c(c34)CCCC5)C2)c1,train,8,0,1,263103 +pos,POS-C027190,Cc1cnn(CC2CN(c3nc4c(Cl)cccc4s3)C2)c1,train,8,0,1,89556 +pos,POS-C027191,Cc1cnn(CC2CN(c3ncc(Br)cn3)C2)c1,train,5,0,1,26128 +pos,POS-C027192,Cc1cnn(CCC(=O)N2CCC(CC(=O)O)CC2)c1,train,5,0,1,76833 +pos,POS-C027193,Cc1cnn(CCC(=O)NNC(=S)Nc2ccccc2)c1,train,5,0,1,454646 +pos,POS-C027194,Cc1cnn(CCN2CCCN(S(=O)(=O)C3CC3)CC2)c1,train,8,0,1,79418 +pos,POS-C027195,Cc1cnn(CCN2CCN(c3ncnc(-c4ccccc4)c3F)CC2)c1,train,8,0,1,289180 +pos,POS-C027197,Cc1coc(-c2cc(NC(=O)c3ccc(Cl)s3)ccc2C)n1,train,8,0,1,118518 +pos,POS-C027198,Cc1coc(-c2ccc(C)c(NC(=O)N3CCCC(c4ccnc(N)n4)C3)c2)n1,train,8,0,1,318835 +pos,POS-C027199,Cc1coc(C(=O)NC2CCOC3(C2)CC(C(=O)O)C3)c1,train,5,0,1,104986 +pos,POS-C027200,Cc1coc(C)c1C(=O)CC1(O)C(=O)N(C(C)C)c2ccccc21,train,5,0,1,257712 +pos,POS-C027202,Cc1coc(C)c1C(=O)Nc1ncc(Cc2ccc(Cl)cc2)s1,train,8,0,1,161161 +pos,POS-C027204,Cc1coc2c1C(=O)C(=O)c1c-2ccc2c(C)cccc12,train,5,0,1,198574 +pos,POS-C027206,Cc1coc2cc3oc(=O)c(CC(=O)N[C@H](Cc4c[nH]c5ccccc45)C(=O)O)c(C)c3cc12,train,5,0,1,383662 +pos,POS-C027207,Cc1coc2cc3oc(=O)c(Cc4ccccc4)c(C)c3cc12,train,5,0,1,275899 +pos,POS-C027208,Cc1conc1C(=O)N1CCC2CCC(O)C1C2,train,5,0,1,48822 +pos,POS-C027210,Cc1cs/c(=N\N=C\c2ccccc2Cl)n1-c1ccccc1,train,8,0,1,158925 +pos,POS-C027213,Cc1csc(-c2cc(S(=O)(=O)N3c4ccccc4CC3C)c(C)s2)n1,train,8,0,1,210091 +pos,POS-C027214,Cc1csc(-c2cc(S(=O)(=O)NC3CCCC3)cn2CC(=O)N2CCCC2)n1,train,8,0,1,269335 +pos,POS-C027215,Cc1csc(-c2cc(S(=O)(=O)NCCC3=CCCCC3)cn2CC(=O)N2CCCCC2)n1,train,8,0,1,360178 +pos,POS-C027216,Cc1csc(-c2cc(S(=O)(=O)NCCc3ccc(Cl)cc3)c(C)s2)n1,train,8,0,1,166214 +pos,POS-C027219,Cc1csc(-c2ccc(CNC(=O)Cc3cccc(F)c3)cc2)n1,train,8,0,1,243551 +pos,POS-C027221,Cc1csc(-c2ccc(CNC(=O)c3cccnc3)cc2)n1,train,8,0,1,162509 +pos,POS-C027222,Cc1csc(-c2ccc(N3CCN(C(=O)c4ccc5ccccc5n4)CC3)nc2)n1,train,8,0,1,350281 +pos,POS-C027224,Cc1csc(-c2ccc(NC(=O)N3CCC(F)(F)C3)cc2)n1,train,8,0,1,89690 +pos,POS-C027226,Cc1csc(-c2cccc(C(=O)NC3CCC(=O)NC3=O)c2)n1,train,5,0,1,516355 +pos,POS-C027227,Cc1csc(-c2cccc(C(=O)O)c2)n1,train,8,0,1,20878 +pos,POS-C027228,Cc1csc(-c2csc(Nc3cccnc3)n2)c1,train,5,0,1,37250 +pos,POS-C027229,Cc1csc(-c2csc(S(=O)(=O)N3CCC(Cc4ccccc4)CC3)c2)n1,train,8,0,1,287121 +pos,POS-C027230,Cc1csc(-c2csc(S(=O)(=O)N3CCCCCC3)c2)n1,train,6,0,1,454730 +pos,POS-C027231,Cc1csc(-c2csc(S(=O)(=O)N3CCN(c4cccc(C)c4C)CC3)c2)n1,train,8,0,1,289685 +pos,POS-C027232,Cc1csc(-c2nnc(Nc3ccc(Oc4ncccc4-c4ccnc(N)n4)cc3)c3ccccc23)c1,train,5,0,1,397415 +pos,POS-C027233,Cc1csc(=O)n1CCC(=O)N1CCC(CCN2CCOCC2)CC1,train,8,0,1,237391 +pos,POS-C027238,Cc1csc(C(=O)N2CCN(c3ncc(F)cn3)C(=O)C2)c1,train,8,0,1,509479 +pos,POS-C027239,Cc1csc(C(=O)NC(C)(Cn2cccn2)C(N)=O)c1,train,5,0,1,46017 +pos,POS-C027240,Cc1csc(C(=O)NC(c2cccs2)C2CCOCC2)c1,train,5,0,1,463111 +pos,POS-C027242,Cc1csc(C(=O)NCC(c2ccco2)N2CCSCC2)c1,train,5,0,1,142424 +pos,POS-C027243,Cc1csc(C(=O)NCC(c2ccco2)n2nc(C)cc2C)c1,train,8,0,1,524145 +pos,POS-C027244,Cc1csc(C(=O)NCC(c2ccsc2)n2cccn2)c1,train,8,0,1,91147 +pos,POS-C027245,Cc1csc(C(=O)NCC2(N3CCSCC3)CCOCC2)c1,train,8,0,1,152426 +pos,POS-C027246,Cc1csc(C(=O)NCC2(O)CCC(F)(F)CC2)c1,train,5,0,1,508087 +pos,POS-C027247,Cc1csc(C(=O)NCC2CCN(C(=O)N(C)C)CC2)c1,train,13,0,1,514992 +pos,POS-C027248,Cc1csc(C(=O)NCC2CCN(C(=O)c3ccoc3)CC2)c1,train,5,0,1,180287 +pos,POS-C027249,Cc1csc(C(=O)NCC2CCN(Cc3ccsc3)CC2)c1,train,8,0,1,187347 +pos,POS-C027250,Cc1csc(C(=O)NCCN2CCN(S(C)(=O)=O)CC2)c1,train,8,0,1,52091 +pos,POS-C027251,Cc1csc(C(=O)NCCn2ccn3nc(-c4ccco4)cc23)c1,train,5,0,1,522735 +pos,POS-C027252,Cc1csc(C(=O)NCCn2nc(-c3cccs3)cc2C)c1,train,8,0,1,131579 +pos,POS-C027253,Cc1csc(C(=O)NCCn2nc(C)c(-c3ccco3)c2C)c1,train,8,0,1,524096 +pos,POS-C027254,Cc1csc(C(=O)NCc2cc(-c3cccs3)nn2C)c1,train,8,0,1,91155 +pos,POS-C027255,Cc1csc(C(=O)NCc2ccc(-c3c(C)noc3C)o2)c1,train,5,0,1,127355 +pos,POS-C027256,Cc1csc(C(=O)NCc2cccnc2-c2cccs2)c1,train,8,0,1,121415 +pos,POS-C027257,Cc1csc(C(=O)NCc2nn(C3CCCC3)c3c2COCC3)c1,train,7,0,1,227915 +pos,POS-C027258,Cc1csc(C(=O)O)c1S(=O)(=O)NCc1nncn1C,train,8,0,1,2823 +pos,POS-C027259,Cc1csc(C(C)(C)NC(=O)c2cc(C)n(C(C)(C)C)n2)n1,train,8,0,1,153005 +pos,POS-C027260,Cc1csc(C(C)NC(=O)Cc2c(C)nn(C)c2C)n1,train,8,0,1,76046 +pos,POS-C027261,Cc1csc(C(C)NC(=O)N2CCN(c3ccc(C#N)cn3)CC2)n1,train,8,0,1,525194 +pos,POS-C027262,Cc1csc(C(C)NC(=O)c2occc2C(C)C)n1,train,8,0,1,510543 +pos,POS-C027263,Cc1csc(C(C)NS(=O)(=O)N2CCCC(C(=O)O)C2)n1,train,8,0,1,32172 +pos,POS-C027264,Cc1csc(C(F)(F)C(=O)O)n1,train,5,0,1,429564 +pos,POS-C027265,Cc1csc(C2(NS(=O)(=O)c3c(F)cccc3F)CCCC2)n1,train,8,0,1,92438 +pos,POS-C027266,Cc1csc(C2CCCN2C(=O)c2ccc3cc[nH]c3n2)n1,train,8,0,1,128567 +pos,POS-C027267,Cc1csc(CCC(=O)O)n1,train,8,0,1,434566 +pos,POS-C027269,Cc1csc(CCNC(=O)CC2(Cn3cnnn3)CCCCC2)n1,train,8,0,1,153110 +pos,POS-C027271,Cc1csc(CN2CCN(C(=O)COc3ccccc3F)CC2)n1,train,8,0,1,179332 +pos,POS-C027273,Cc1csc(CN2CCN(C(=O)c3cccc(Cl)c3)CC2)n1,train,8,0,1,133444 +pos,POS-C027274,Cc1csc(CNC(=O)C2CC(C(=O)O)=NN2c2ccccc2)n1,train,5,0,1,128409 +pos,POS-C027275,Cc1csc(N2CCC(C(=O)O)CC2)n1,train,8,0,1,4410 +pos,POS-C027277,Cc1csc(N2CCN(C(=O)Nc3cnn(C(C)(C)C)c3)CC2)n1,train,5,0,1,153084 +pos,POS-C027278,Cc1csc(N2CCN(C(=O)c3ccc(C(=O)NC4CC4)cc3)CC2C)n1,train,8,0,1,293199 +pos,POS-C027280,Cc1csc(NC(=O)C2CCCN(c3cc4c(nn3)CCC4)C2)n1,train,6,0,1,184936 +pos,POS-C027281,Cc1csc(NC(=O)C2CCN(C(=O)N(C)Cc3ccccc3)CC2)n1,train,5,0,1,265513 +pos,POS-C027282,Cc1csc(NC(=O)CN(C)c2nc3ccccc3s2)n1,train,5,0,1,62134 +pos,POS-C027284,Cc1csc(NC(=O)CS(=O)(=O)c2ccc(Cl)cc2)n1,train,8,0,1,22344 +pos,POS-C027285,Cc1csc(NC(=O)CSc2ccc(-c3ccccc3)nn2)n1,train,5,0,1,121730 +pos,POS-C027286,Cc1csc(NC(=O)CSc2nc(-c3ccccc3)cs2)n1,train,8,0,1,86157 +pos,POS-C027287,Cc1csc(NC(=O)CSc2nnc(-c3ccco3)o2)n1,train,8,0,1,505178 +pos,POS-C027291,Cc1csc(NCC(=O)O)n1,train,5,0,1,430651 +pos,POS-C027295,Cc1csc(SCC(=O)Nc2nc(C(C)(C)C)cs2)n1,train,5,0,1,47291 +pos,POS-C027296,Cc1csc(SCC(=O)Nc2nc3ccccc3s2)n1,train,5,0,1,451133 +pos,POS-C027297,Cc1csc2c(=O)n(Cc3csnn3)cnc12,train,5,0,1,8562 +pos,POS-C027298,Cc1csc2c(C(=O)O)ncnc12,train,8,0,1,558796 +pos,POS-C027299,Cc1csc2c(N3CC(N4CC5CCCC5C4)C3)ncnc12,train,8,0,1,188886 +pos,POS-C027300,Cc1csc2c(N3CC(N4CCNC(=O)C4)C3)ncnc12,train,8,0,1,454651 +pos,POS-C027301,Cc1csc2c(N3CCC(C(F)(F)F)CC3)ncnc12,train,15,0,2,41537 +pos,POS-C027302,Cc1csc2c(N3CCN(C(=O)C4CC4)CC3)ncnc12,train,8,0,1,101235 +pos,POS-C027304,Cc1csc2c(N3CCOC(C(=O)NC4CC4)C3)ncnc12,train,7,0,1,100443 +pos,POS-C027306,Cc1csc2ncc(C(=O)N3CCCc4ccccc43)c(=O)n12,train,5,0,1,162154 +pos,POS-C027307,Cc1csc2ncc(C(=O)NC(C)c3ccccc3)c(=O)n12,train,5,0,1,124109 +pos,POS-C027312,Cc1cscc1NC(=O)N1CCCC(c2ccn(C)n2)C1,train,8,0,1,106959 +pos,POS-C027313,Cc1n[nH]c(=O)c(C(=O)N(C)Cc2ccc(C(=O)O)cc2)c1C,train,5,0,1,131231 +pos,POS-C027314,Cc1n[nH]c(=O)c(C(=O)NCC2CCCC2O)c1C,train,5,0,1,50247 +pos,POS-C027317,Cc1n[nH]c(=O)n1-c1cc(OC(C)C)c(Cl)cc1Cl,train,10,0,1,24916 +pos,POS-C027319,Cc1n[nH]c(C)c1C(=O)O,train,8,0,1,430394 +pos,POS-C027320,Cc1n[nH]c(C)c1C(C)C(=O)O,train,8,0,1,558373 +pos,POS-C027321,Cc1n[nH]c(C)c1C(C)CC(=O)N1CC(C)C1c1ccccc1,train,8,0,1,266663 +pos,POS-C027322,Cc1n[nH]c(C)c1C(C)CC(=O)N1CCN(c2ccccc2)CC1,train,8,0,1,268819 +pos,POS-C027324,Cc1n[nH]c(C)c1C(C)CC(=O)O,train,8,0,1,442481 +pos,POS-C027325,Cc1n[nH]c(C)c1C1CCCN1C(=O)NCCc1c[nH]c2ccccc12,train,5,0,1,295344 +pos,POS-C027326,Cc1n[nH]c(C)c1C1CCCN1C(=O)c1ccc(C#N)cn1,train,8,0,1,131632 +pos,POS-C027327,Cc1n[nH]c(C)c1C1CCCN1C(=O)c1ccccc1Cl,train,5,0,1,133225 +pos,POS-C027328,Cc1n[nH]c(C)c1C1CCCN1c1ncnc2c1ncn2C(CO)CO,train,8,0,1,526271 +pos,POS-C027329,Cc1n[nH]c(C)c1C1COCCN1C(=O)C1CCCC1,train,8,0,1,112275 +pos,POS-C027330,Cc1n[nH]c(C)c1CC(=O)N1CCC(C(=O)NCC(C)C)CC1,train,8,0,1,197200 +pos,POS-C027333,Cc1n[nH]c(C)c1CC(=O)N1CCCN(C(=O)c2ccc(F)cc2)CC1,train,8,0,1,261599 +pos,POS-C027335,Cc1n[nH]c(C)c1CC(=O)N1CCOC(c2ccccc2)C1,train,8,0,1,183090 +pos,POS-C027336,Cc1n[nH]c(C)c1CC(=O)N1Cc2ccccc2C(C(=O)O)C1,train,5,0,1,175510 +pos,POS-C027338,Cc1n[nH]c(C)c1CC(=O)NC(Cc1ccccc1)C(=O)O,train,5,0,1,138354 +pos,POS-C027339,Cc1n[nH]c(C)c1CC(=O)NC1CC(C)(C)Oc2ccccc21,train,8,0,1,227390 +pos,POS-C027340,Cc1n[nH]c(C)c1CC(=O)NC1CC(c2cccc(Cl)c2)C1,train,8,0,1,468956 +pos,POS-C027341,Cc1n[nH]c(C)c1CC(=O)NC1CCCc2cnn(C(C)C)c21,train,8,0,1,194915 +pos,POS-C027342,Cc1n[nH]c(C)c1CC(=O)O,train,8,0,1,557820 +pos,POS-C027343,Cc1n[nH]c(C)c1CC(C)C(=O)NC1CCCC12CCOCC2,train,6,0,1,237243 +pos,POS-C027344,Cc1n[nH]c(C)c1CC(C)C(=O)O,train,8,0,1,442397 +pos,POS-C027346,Cc1n[nH]c(C)c1CCC(=O)N1CCC(CO)(Cc2ccc(F)cc2)C1,train,8,0,1,296275 +pos,POS-C027348,Cc1n[nH]c(C)c1CCC(=O)N1CCC(Oc2cccnn2)C1,train,16,0,2,146540 +pos,POS-C027349,Cc1n[nH]c(C)c1CCC(=O)NC(Cc1ccccc1)c1nc2ccccc2n1C,train,5,0,1,368225 +pos,POS-C027350,Cc1n[nH]c(C)c1CCC(=O)O,train,8,0,1,558402 +pos,POS-C027351,Cc1n[nH]c(C)c1CCCCOc1ccc(Br)cc1,train,8,0,1,101758 +pos,POS-C027352,Cc1n[nH]c(C)c1CCCOc1cc(C(=O)O)ccc1F,train,8,0,1,95711 +pos,POS-C027353,Cc1n[nH]c(C)c1CNC(=O)C(Cc1cn(C)c2ccccc12)NC(=O)OC(C)(C)C,train,8,0,1,359794 +pos,POS-C027355,Cc1n[nH]c(C)c1CNC(=O)COc1cccc2c1ccn2C(C)C,train,5,0,1,265381 +pos,POS-C027358,Cc1n[nH]c(C)c1NC(=O)C1COc2ccccc2C1,train,8,0,1,96255 +pos,POS-C027359,Cc1n[nH]c(C)c1NC(=O)CC(c1ccsc1)n1cccc1,train,8,0,1,518206 +pos,POS-C027360,Cc1n[nH]c(C)c1NC(=O)CCc1nc(=O)c2ccccc2[nH]1,train,8,0,1,131917 +pos,POS-C027361,Cc1n[nH]c(C)c1NC(=O)CN1CCCC1c1cccc(Br)c1,train,5,0,1,525210 +pos,POS-C027362,Cc1n[nH]c(C)c1NC(=O)c1ccc2c(c1)CCC2,train,8,0,1,458260 +pos,POS-C027363,Cc1n[nH]c(C)c1NS(=O)(=O)c1ccc2c(c1)CC(C)(C)O2,train,8,0,1,459214 +pos,POS-C027364,Cc1n[nH]c(C)c1S(=O)(=O)N(C)c1ccccc1,train,8,0,1,27676 +pos,POS-C027365,Cc1n[nH]c(C)c1S(=O)(=O)N1CCCNCC1,train,10,0,1,5881 +pos,POS-C027367,Cc1n[nH]c(C)c1S(=O)(=O)NCC1CCCC1,train,8,0,1,18699 +pos,POS-C027368,Cc1n[nH]c(C)c1S(=O)(=O)NCCc1nc(C(=O)O)cs1,train,5,0,1,16063 +pos,POS-C027370,Cc1n[nH]c(SCC(=O)Nc2c(Cl)cccc2Cl)nc1=O,train,5,0,1,21545 +pos,POS-C027372,Cc1n[nH]c(SCC(=O)Nc2ccc3ccccc3c2)nc1=O,train,10,0,2,515999 +pos,POS-C027374,Cc1n[nH]c(SCc2ccc(Cl)cc2Cl)nc1=O,train,5,0,1,20455 +pos,POS-C027375,Cc1n[nH]c(SCc2cccc(C(F)(F)F)c2)nc1=O,train,8,0,1,21798 +pos,POS-C027376,Cc1nc(-c2c(C(F)(F)F)oc3cc(O)cc(C)c3c2=O)cs1,train,5,0,1,81140 +pos,POS-C027377,Cc1nc(-c2c(C)c(C)nn(C)c2=O)sc1C(=O)NCC(O)C1CCCCC1,train,8,0,1,299337 +pos,POS-C027378,Cc1nc(-c2c[nH]c(C(=O)NC(C)(C)C(C)(C)O)c2)cs1,train,13,0,1,108376 +pos,POS-C027379,Cc1nc(-c2c[nH]c(C(=O)O)c2)cs1,train,8,0,1,445626 +pos,POS-C027380,Cc1nc(-c2c[nH]cc2C(=O)O)cs1,train,8,0,1,445597 +pos,POS-C027382,Cc1nc(-c2cc(C(=O)O)co2)cs1,train,8,0,1,444977 +pos,POS-C027383,Cc1nc(-c2cc(C(=O)O)n(C)c2)cs1,train,8,0,1,515 +pos,POS-C027384,Cc1nc(-c2cc(C(=O)O)oc2C)cs1,train,8,0,1,9957 +pos,POS-C027386,Cc1nc(-c2cc(S(=O)(=O)N3CCC(C(=O)NCCc4cccs4)CC3)c(C)s2)no1,train,8,0,1,293424 +pos,POS-C027387,Cc1nc(-c2cc(S(=O)(=O)N3CCN(c4cccc(C)c4C)CC3)c(C)s2)cs1,train,8,0,1,487923 +pos,POS-C027390,Cc1nc(-c2cc(S(=O)(=O)NCC(=O)NCc3ccccc3Cl)c(C)s2)no1,train,8,0,1,522993 +pos,POS-C027392,Cc1nc(-c2cc3c(s2)CCN(C(=O)C2CCc4cnn(C)c4C2)C3)cs1,train,8,0,1,287976 +pos,POS-C027394,Cc1nc(-c2cc3ccccc3nc2N2CCN(C(=O)C3CC3)CC2)no1,train,8,0,1,285381 +pos,POS-C027395,Cc1nc(-c2ccc(-c3ccc(C(=O)N4CCc5cc6c(cc54)C4(CCN(C)CC4)CO6)cc3)c(C)c2)no1,train,6,0,1,410430 +pos,POS-C027396,Cc1nc(-c2ccc(-c3noc(C(C)NC(=O)c4ccco4)n3)cc2)cs1,train,5,0,1,532812 +pos,POS-C027397,Cc1nc(-c2ccc(-c3noc(CN4C(=O)COc5ccc(Cl)cc54)n3)cc2)cs1,train,4,0,1,302770 +pos,POS-C027398,Cc1nc(-c2ccc(C(=O)N3[C@@H]4CC[C@H]3CC(c3ccccc3)C4)cc2)n[nH]1,train,7,0,1,353645 +pos,POS-C027400,Cc1nc(-c2ccc(C(=O)Nc3ccccc3F)cc2)cs1,train,8,0,1,521725 +pos,POS-C027401,Cc1nc(-c2ccc(C(=O)O)cc2)cs1,train,8,0,1,20982 +pos,POS-C027403,Cc1nc(-c2ccc(Cl)cc2)sc1CCNS(=O)(=O)c1ccccc1,train,4,0,1,205685 +pos,POS-C027405,Cc1nc(-c2ccc(F)cc2)sc1C(C)NC(=O)C1CCCN1,train,5,0,1,179442 +pos,POS-C027406,Cc1nc(-c2ccc(NC(=O)C(C)Oc3ccccc3)cc2)cs1,train,8,0,1,246188 +pos,POS-C027409,Cc1nc(-c2ccc(NC(=O)c3ccc(C)c(C)c3)cc2)cs1,train,5,0,1,478559 +pos,POS-C027410,Cc1nc(-c2ccc(OC(F)(F)F)cc2)sc1C(=O)N[C@@H](CCCNC(N)=O)C(=O)O,train,8,0,1,473548 +pos,POS-C027411,Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)O,train,16,0,1,127213 +pos,POS-C027413,Cc1nc(-c2ccc(S(=O)(=O)N3CCC(C)CC3)s2)cs1,train,8,0,1,454722 +pos,POS-C027414,Cc1nc(-c2ccc(S(=O)(=O)N3CCC(CO)C3)cc2)co1,train,5,0,1,99581 +pos,POS-C027415,Cc1nc(-c2ccc(S(=O)(=O)N3CCC(COc4ccc(F)cn4)C3)cc2)co1,train,8,0,1,538327 +pos,POS-C027416,Cc1nc(-c2ccc(S(=O)(=O)N3CCC(c4ccc5cccnc5n4)CC3)cc2)co1,train,5,0,1,351306 +pos,POS-C027417,Cc1nc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)cs1,train,5,0,1,66635 +pos,POS-C027421,Cc1nc(-c2cccc(NC(=O)C3CCCCC3)c2)cs1,train,8,0,1,469168 +pos,POS-C027422,Cc1nc(-c2cccc(NC(=O)Cc3ccc(Cl)cc3)c2)cs1,train,5,0,1,201465 +pos,POS-C027423,Cc1nc(-c2cccc(NC(=O)NC(C)CN3CCCC3=O)c2)n[nH]1,train,8,0,1,189048 +pos,POS-C027425,Cc1nc(-c2cccc(NC(=O)c3cc(-c4ccco4)[nH]n3)c2)oc1C,train,8,0,1,242116 +pos,POS-C027426,Cc1nc(-c2cccc(NC(=O)c3cc(C)c(F)cn3)c2)cs1,train,5,0,1,522013 +pos,POS-C027427,Cc1nc(-c2cccc(NC(=O)c3ccc(-c4ncon4)cc3)c2)no1,train,5,0,1,199387 +pos,POS-C027429,Cc1nc(-c2cccc(NC(=O)c3ccc(=O)[nH]n3)c2)n[nH]1,train,8,0,1,58313 +pos,POS-C027431,Cc1nc(-c2cccc(NC(=O)c3cccc4cccnc34)c2)oc1C,train,8,0,1,485657 +pos,POS-C027432,Cc1nc(-c2cccc(NC(=O)c3cn(C4CCNCC4)nn3)c2)oc1C,train,5,0,1,534954 +pos,POS-C027433,Cc1nc(-c2cccc(NC(=O)c3cnn(C)c3)c2)n[nH]1,train,5,0,1,453998 +pos,POS-C027434,Cc1nc(-c2cccc(NC(=O)c3sc(C)nc3C)c2)n[nH]1,train,8,0,1,513096 +pos,POS-C027435,Cc1nc(-c2cccc(NCc3ccccc3)c2)[nH]c1C,train,8,0,1,529581 +pos,POS-C027436,Cc1nc(-c2ccccc2)c(C(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)s1,train,8,0,1,161715 +pos,POS-C027437,Cc1nc(-c2ccccc2)c(C(=O)NCCn2cccc2)s1,train,8,0,1,168555 +pos,POS-C027438,Cc1nc(-c2ccccc2)c(C(=O)O)s1,train,8,0,1,20899 +pos,POS-C027439,Cc1nc(-c2ccccc2)cc2nn(CC(=O)N3CCCc4ccccc43)c(=O)n12,train,5,0,1,350125 +pos,POS-C027440,Cc1nc(-c2ccccc2)nc2c1CCC(=O)N2Cc1cccs1,train,5,0,1,243856 +pos,POS-C027442,Cc1nc(-c2ccccc2)oc1C(=O)N1CCCCC1C(=O)N1CCOCC1,train,5,0,1,320079 +pos,POS-C027444,Cc1nc(-c2ccccc2)oc1CN1CCN(CC2CCCO2)CC1,train,8,0,1,297808 +pos,POS-C027445,Cc1nc(-c2ccccc2)sc1C(=O)N1CCN(c2ccc(-c3ccncc3)nn2)CC1,train,8,0,1,364146 +pos,POS-C027446,Cc1nc(-c2ccccc2)sc1C(=O)NCCn1nc(-c2ccco2)ccc1=O,train,8,0,1,485893 +pos,POS-C027448,Cc1nc(-c2ccccc2)sc1C(=O)Nc1c(C)nc2ccc(Cl)cn2c1=O,train,5,0,1,274454 +pos,POS-C027449,Cc1nc(-c2ccccc2)sc1C(=O)O,train,8,0,1,20990 +pos,POS-C027450,Cc1nc(-c2ccccc2)sc1C(=O)OCC(=O)c1cccs1,train,6,0,1,465690 +pos,POS-C027451,Cc1nc(-c2ccccc2)sc1CNC(=O)Cc1cccs1,train,8,0,1,165002 +pos,POS-C027453,Cc1nc(-c2ccccc2Cl)sc1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,train,8,0,1,328917 +pos,POS-C027456,Cc1nc(-c2ccccc2NC(=O)CC2CSc3nc(C)c(C)c(=O)n32)cs1,train,5,0,1,283280 +pos,POS-C027457,Cc1nc(-c2ccccc2NC(=O)N2CCCCCC2)no1,train,8,0,1,519338 +pos,POS-C027460,Cc1nc(-c2ccccc2NC(=O)c2cccc(C#N)c2)cs1,train,5,0,1,199335 +pos,POS-C027461,Cc1nc(-c2ccccn2)sc1C(=O)O,train,7,0,1,8306 +pos,POS-C027463,Cc1nc(-c2cccnc2)nc2c1CCC(=O)N2CCN1CCCC1,train,8,0,1,262918 +pos,POS-C027464,Cc1nc(-c2cccnc2)nc2c1CCC(=O)N2Cc1ccncc1,train,11,0,2,243892 +pos,POS-C027465,Cc1nc(-c2cccnc2)sc1C(=O)O,train,8,0,1,8298 +pos,POS-C027466,Cc1nc(-c2ccco2)[nH]c(=O)c1C(=O)N1CC[C@H]2C[C@@]2(O)C1,train,5,0,1,131236 +pos,POS-C027467,Cc1nc(-c2ccco2)ccc1C(=O)N1CCC(S(C)(=O)=O)C1,train,5,0,1,135127 +pos,POS-C027468,Cc1nc(-c2ccco2)ccc1C(=O)O,train,8,0,1,21120 +pos,POS-C027470,Cc1nc(-c2cccs2)c(CCC(=O)N(C)c2ccccc2)s1,train,16,0,1,211194 +pos,POS-C027471,Cc1nc(-c2cccs2)c(CCC(=O)N2CCOCC2)s1,train,8,0,1,99181 +pos,POS-C027473,Cc1nc(-c2cccs2)c(CCC(=O)Nc2ccccn2)s1,train,8,0,1,124576 +pos,POS-C027474,Cc1nc(-c2cccs2)ccc1C(=O)NC1CCC(=O)NC1=O,train,8,0,1,516339 +pos,POS-C027475,Cc1nc(-c2cccs2)sc1CNC(=O)Cc1ccccc1F,train,8,0,1,161979 +pos,POS-C027476,Cc1nc(-c2ccn(C)n2)sc1CC(=O)N1CCC(N2CCOCC2)CC1,train,8,0,1,270652 +pos,POS-C027477,Cc1nc(-c2ccnc(NC(=O)CC3CSC3)c2)n[nH]1,train,8,0,1,43919 +pos,POS-C027478,Cc1nc(-c2cn(CCO)c(-c3ccc(Br)cc3F)n2)n(C(C)C)n1,train,5,0,1,173729 +pos,POS-C027479,Cc1nc(-c2cn3c(n2)-c2ccc(-c4cnn(C(C)(C)C(=O)O)c4)cc2OCC3)n(C(C)C)n1,train,8,0,1,368430 +pos,POS-C027480,Cc1nc(-c2cn3c(n2)-c2ccc(-c4cnn(C(C)(C)C(N)=O)c4)cc2OCC3)n(C(C)C)n1,train,4,0,1,494130 +pos,POS-C027481,Cc1nc(-c2cn3c(n2)-c2ccc(Br)cc2OCC3)n(C(C)C)n1,train,16,0,2,169873 +pos,POS-C027483,Cc1nc(-c2cnc(NC(C)C)n(C)c2=O)ccc1Oc1ccnc(-c2cnn(C)c2)c1,train,6,0,1,355320 +pos,POS-C027484,Cc1nc(-c2cnccn2)nc2c1CCC(=O)N2Cc1ccccc1F,train,8,0,1,532776 +pos,POS-C027486,Cc1nc(-c2cnn(C)c2)sc1C(=O)N1CCNCC1c1cccnc1,train,8,0,1,219769 +pos,POS-C027490,Cc1nc(-c2ncccn2)[nH]c(=O)c1CC(=O)N1CCC(C)C1,train,8,0,1,139974 +pos,POS-C027491,Cc1nc(-c2ncccn2)sc1C(=O)NCC1CCCN(C(C)C)C1,train,8,0,1,234101 +pos,POS-C027494,Cc1nc(-c2nnn(-c3ccc(Cl)cc3)c2C)sc1C(=O)NC1CCCCC1,train,8,0,1,286184 +pos,POS-C027495,Cc1nc(-c2nnn(C)c2CO)ccc1O[C@H]1CCC[C@H](C(=O)OC(C)C)C1,train,16,0,2,299452 +pos,POS-C027496,Cc1nc(-c2noc(-c3ccc(F)cc3)n2)cn1CC(=O)Nc1ccc2c(c1)CCC2,train,5,0,1,349082 +pos,POS-C027497,Cc1nc(-c2noc(C3CC(=O)N(c4ccc5c(c4)CCC5)C3)n2)co1,train,8,0,1,247229 +pos,POS-C027498,Cc1nc(-c2noc(C3CCC(NC(=O)C4CCCC4)CC3)n2)co1,train,8,0,1,231710 +pos,POS-C027499,Cc1nc(-n2c(C)ccc2C)nc(NC2CCC(O)CC2)c1Br,train,8,0,1,526051 +pos,POS-C027500,Cc1nc(-n2cccc2)sc1C(=O)N1CC(Nc2ncccn2)C1,train,8,0,1,517016 +pos,POS-C027502,Cc1nc(-n2cccc2)sc1C(=O)N1CCC(c2noc(C(F)(F)F)n2)C1,train,5,0,1,120606 +pos,POS-C027503,Cc1nc(-n2cccc2)sc1C(=O)N1CCN(CCn2ccnc2-c2ccccc2)CC1,train,8,0,1,367653 +pos,POS-C027504,Cc1nc(-n2cccc2)sc1C(=O)NC1CCn2nccc2C1,train,8,0,1,132206 +pos,POS-C027505,Cc1nc(-n2cccc2)sc1C(=O)NCCc1ccsc1,train,8,0,1,91131 +pos,POS-C027506,Cc1nc(-n2cccc2)sc1C(=O)NCCn1cccn1,train,8,0,1,64643 +pos,POS-C027507,Cc1nc(-n2cccc2)sc1C(=O)N[C@@H](CC(C)C)C(=O)O,train,5,0,1,459278 +pos,POS-C027510,Cc1nc(-n2cnc3cc(C)c(C)cc32)c2c3c(sc2n1)CCCC3,train,6,0,1,283507 +pos,POS-C027512,Cc1nc(-n2nc(C3CC3)cc2NC(=O)NC(C)(C)C)[nH]c(=O)c1C,train,8,0,1,193630 +pos,POS-C027513,Cc1nc(=O)[nH]c(C)c1CC(=O)O,train,8,0,1,501530 +pos,POS-C027514,Cc1nc(=O)c(-c2ccccc2)c(C)n1-c1cccc(C(=O)O)c1,train,8,0,1,241701 +pos,POS-C027515,Cc1nc(=O)c(-c2ccccc2)c(C)n1CCCCCC(=O)O,train,10,0,1,224393 +pos,POS-C027516,Cc1nc(=O)c2cc(CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)ccc2[nH]1,train,13,0,1,314077 +pos,POS-C027518,Cc1nc(C#Cc2cccnc2)cs1,train,6,0,1,20245 +pos,POS-C027521,Cc1nc(C#N)c(N2CCC(c3nc(-c4ccc(Cl)cc4F)no3)CC2)o1,train,5,0,1,201311 +pos,POS-C027522,Cc1nc(C#N)c(NCC(c2cccs2)N2CCOCC2)o1,train,8,0,1,100495 +pos,POS-C027524,Cc1nc(C(=O)N(C)C)nc(N2CC[C@@H](Nc3ncc(C#N)cc3F)C2)c1C,train,7,0,1,258602 +pos,POS-C027527,Cc1nc(C(=O)N2CC3(CCN(C(=O)c4ccn(C)c(=O)c4)C3)C2)c(C)o1,train,8,0,1,260386 +pos,POS-C027528,Cc1nc(C(=O)N2CC3CN(Cc4ccccc4)CC3C2)cc(C(F)(F)F)n1,train,8,0,1,284254 +pos,POS-C027529,Cc1nc(C(=O)N2CC3CN(c4ncnc(C)c4C)CC3C2)cs1,train,6,0,1,184984 +pos,POS-C027530,Cc1nc(C(=O)N2CC3OCCN(C)C3C2)ccc1C#N,train,8,0,1,100054 +pos,POS-C027531,Cc1nc(C(=O)N2CC=CCC23CCOCC3)nc(N2CC[C@@H](N)C2)c1C,train,8,0,1,485009 +pos,POS-C027532,Cc1nc(C(=O)N2CCC(CC(=O)O)CC2)co1,train,5,0,1,29490 +pos,POS-C027534,Cc1nc(C(=O)N2CCCC(Oc3cnccn3)C2)cs1,train,5,0,1,67111 +pos,POS-C027535,Cc1nc(C(=O)N2CCC[C@H]2Cc2nnc(-c3ccccc3)o2)c(-c2ccccc2F)s1,train,8,0,1,362925 +pos,POS-C027538,Cc1nc(C(=O)N2CCN(Cc3cccnc3)CC2)ccc1F,train,8,0,1,174900 +pos,POS-C027539,Cc1nc(C(=O)N2CCN(c3ccccn3)CC2)ccc1F,train,8,0,1,517280 +pos,POS-C027540,Cc1nc(C(=O)N2CCS(=O)(=O)C3(CCCCC3)C2)c2ccccn12,train,8,0,1,228570 +pos,POS-C027541,Cc1nc(C(=O)N2CC[C@@H](NC(=O)C3CCCSC3)C2)cc(=O)[nH]1,train,8,0,1,149504 +pos,POS-C027542,Cc1nc(C(=O)N2CCn3nc(C4CC4)cc3C2)nc(N2CC[C@@H](N)C2)c1C,train,8,0,1,298327 +pos,POS-C027545,Cc1nc(C(=O)NC(C)(C)c2nc(C)c(C)s2)c(=O)[nH]c1C,train,8,0,1,106315 +pos,POS-C027546,Cc1nc(C(=O)NC(CO)Cc2ccccc2)nn1-c1n[nH]c(C(F)(F)F)n1,train,5,0,1,126304 +pos,POS-C027548,Cc1nc(C(=O)NC2CC(c3ccccc3)C2)co1,train,5,0,1,93306 +pos,POS-C027549,Cc1nc(C(=O)NC2CC3(CCN(C)CC3)Oc3ccccc32)c(-c2ccccc2)o1,train,8,0,1,378080 +pos,POS-C027550,Cc1nc(C(=O)NC2CCCCC2)nn1-c1cccc(Cl)c1,train,5,0,1,136977 +pos,POS-C027551,Cc1nc(C(=O)NC2CCN(c3nccs3)CC2)nn1-c1ccccc1C(C)C,train,8,0,1,322367 +pos,POS-C027554,Cc1nc(C(=O)NCC2(N3CCCCC3)CCCCC2)no1,train,8,0,1,465150 +pos,POS-C027555,Cc1nc(C(=O)NCCn2cccc2)c(-c2ccc(F)cc2)s1,train,8,0,1,164246 +pos,POS-C027556,Cc1nc(C(=O)NCCn2ccnc2C)cc(C(F)(F)F)n1,train,8,0,1,41591 +pos,POS-C027557,Cc1nc(C(=O)NCc2c(C)noc2C)ccc1C(=O)O,train,5,0,1,64254 +pos,POS-C027558,Cc1nc(C(=O)Nc2cc(F)cc(F)c2)nn1-c1cccc(Cl)c1,train,8,0,1,116288 +pos,POS-C027559,Cc1nc(C(=O)Nc2cc3n(n2)CCCC3)ccc1C#N,train,8,0,1,91242 +pos,POS-C027560,Cc1nc(C(=O)Nc2ccc3ncn(C4CC4)c(=O)c3c2)c(C)s1,train,15,0,2,522722 +pos,POS-C027561,Cc1nc(C(=O)Nc2cccc(-c3ccn[nH]3)c2)cc(C(F)(F)F)n1,train,8,0,1,460804 +pos,POS-C027562,Cc1nc(C(=O)Nc2cccc3ncccc23)cc(C(F)(F)F)n1,train,8,0,1,116514 +pos,POS-C027563,Cc1nc(C(=O)Nc2cccnc2)nn1-c1cccc(Cl)c1,train,5,0,1,83444 +pos,POS-C027564,Cc1nc(C(=O)Nc2ncc(C)s2)cc(C(F)(F)F)n1,train,5,0,1,20709 +pos,POS-C027566,Cc1nc(C(=O)O)c(-c2ccccc2)o1,train,8,0,1,21239 +pos,POS-C027570,Cc1nc(C(=O)O)c2n1CCCC2,train,7,0,1,441113 +pos,POS-C027571,Cc1nc(C(=O)O)nn1-c1ccc(Cl)cc1,train,7,0,1,7640 +pos,POS-C027572,Cc1nc(C(=O)O)nn1-c1ccc(F)cc1,train,6,0,1,7879 +pos,POS-C027573,Cc1nc(C(=O)O)nn1-c1ccccc1,train,7,0,1,9525 +pos,POS-C027574,Cc1nc(C(=O)O)nn1-c1ccccc1Cl,train,7,0,1,7647 +pos,POS-C027575,Cc1nc(C(C)(C)C)[nH]c(=O)c1C(=O)NC(C)c1ncn[nH]1,train,8,0,1,76141 +pos,POS-C027576,Cc1nc(C(C)(C)C)oc1CC(=O)O,train,5,0,1,447203 +pos,POS-C027577,Cc1nc(C(C)(C)C)sc1C(=O)N(C)Cc1cnc(C(C)C)nc1,train,8,0,1,531687 +pos,POS-C027578,Cc1nc(C(C)(C)C)sc1C(=O)O,train,8,0,1,442097 +pos,POS-C027579,Cc1nc(C(C)(C)NC(=O)NCC2CCCC2)no1,train,7,0,1,53000 +pos,POS-C027580,Cc1nc(C(C)(C)NC(=O)Nc2cnn(C(C)(C)C)c2)no1,train,5,0,1,455487 +pos,POS-C027582,Cc1nc(C(C)(C)NC(=O)c2cc(C3CCCCC3)[nH]n2)no1,train,8,0,1,151518 +pos,POS-C027583,Cc1nc(C(C)(C)NC(=O)c2scnc2C)no1,train,8,0,1,16008 +pos,POS-C027584,Cc1nc(C(C)(C)NS(=O)(=O)c2ccc(C(C)(C)C)cc2)no1,train,8,0,1,150864 +pos,POS-C027585,Cc1nc(C(C)C)[nH]c(=O)c1C(=O)NC1C2CCCC1CC(N)C2,train,5,0,1,532092 +pos,POS-C027589,Cc1nc(C(C)C)oc1C(=O)N1CCC(C(N)=O)C1,train,8,0,1,50149 +pos,POS-C027590,Cc1nc(C(C)C)oc1C(=O)NC1CCOC1C1CC1,train,5,0,1,110253 +pos,POS-C027591,Cc1nc(C(C)C)oc1C(=O)O,train,8,0,1,435550 +pos,POS-C027592,Cc1nc(C(F)(F)F)ccc1C(=O)N1CCC(O)C12CCCC2,train,8,0,1,137250 +pos,POS-C027594,Cc1nc(C(F)F)cc(N2CCN(c3cccc(C)c3C)CC2)n1,train,5,0,1,223603 +pos,POS-C027595,Cc1nc(C(F)F)cc(N2CCN(c3ncccc3C#N)CC2)n1,train,8,0,1,126072 +pos,POS-C027598,Cc1nc(C)c(-c2cc(C(=O)NCCCc3ccccc3)n[nH]2)s1,train,8,0,1,219584 +pos,POS-C027600,Cc1nc(C)c(-c2ccc(C3CCC(CC(=O)O)CC3)cc2)nc1C(N)=O,train,8,0,1,542825 +pos,POS-C027601,Cc1nc(C)c(-c2ccc(N3CCN(Cc4c(C)noc4C)CC3)nn2)s1,train,5,0,1,266087 +pos,POS-C027602,Cc1nc(C)c(-c2ccc(SCc3ccccc3C)nn2)s1,train,8,0,1,168676 +pos,POS-C027603,Cc1nc(C)c(Br)c(N(C)CC(O)c2cccnc2)n1,train,8,0,1,67864 +pos,POS-C027604,Cc1nc(C)c(Br)c(NCCc2ccn[nH]2)n1,train,8,0,1,504510 +pos,POS-C027606,Cc1nc(C)c(C(=O)N(CCO)C2CCC2)s1,train,8,0,1,31284 +pos,POS-C027608,Cc1nc(C)c(C(=O)N2CC3(CC(c4ccccc4)C3)C2)s1,train,8,0,1,218237 +pos,POS-C027611,Cc1nc(C)c(C(=O)N2CCC(S(=O)(=O)CC(C)C)CC2)s1,train,8,0,1,113603 +pos,POS-C027612,Cc1nc(C)c(C(=O)N2CCC(S(=O)(=O)c3ccc(Cl)cc3)C2)s1,train,5,0,1,129568 +pos,POS-C027613,Cc1nc(C)c(C(=O)N2CCCC(COc3ncc(Br)cn3)C2)s1,train,8,0,1,518581 +pos,POS-C027614,Cc1nc(C)c(C(=O)N2CCCC(Oc3cccnn3)C2)s1,train,5,0,1,100414 +pos,POS-C027615,Cc1nc(C)c(C(=O)N2CCCC3(C2)OC(=O)c2ccccc23)s1,train,8,0,1,210641 +pos,POS-C027618,Cc1nc(C)c(C(=O)N2CCc3nc4ccccn4c(=O)c3C2)s1,train,8,0,1,522833 +pos,POS-C027621,Cc1nc(C)c(C(=O)NCCNc2cc(-n3cccc3)ncn2)s1,train,8,0,1,518496 +pos,POS-C027623,Cc1nc(C)c(C(=O)NCc2ccc3c(c2)ncn3C)s1,train,16,0,2,457787 +pos,POS-C027624,Cc1nc(C)c(C(=O)NCc2cccnc2-c2cccs2)s1,train,8,0,1,124563 +pos,POS-C027625,Cc1nc(C)c(C(=O)N[C@H](CCCNC(N)=O)C(=O)O)s1,train,5,0,1,31706 +pos,POS-C027626,Cc1nc(C)c(C(=O)Nc2c(C)nc(N3CCCC3)nc2C)s1,train,11,0,1,146910 +pos,POS-C027628,Cc1nc(C)c(C(=O)Nc2nc(-c3ccc(C)c(C)c3)cs2)s1,train,8,0,1,168647 +pos,POS-C027629,Cc1nc(C)c(C(=O)O)nc1C,train,8,0,1,435087 +pos,POS-C027630,Cc1nc(C)c(C(=O)O)s1,train,7,0,1,430214 +pos,POS-C027632,Cc1nc(C)c(C(C)N(C)S(=O)(=O)N2CCCCC2)s1,train,8,0,1,508476 +pos,POS-C027633,Cc1nc(C)c(C)c(N2CCN(CCc3ccccc3)CC2)n1,train,7,0,1,268663 +pos,POS-C027634,Cc1nc(C)c(C)c(N2CCN(Cc3cc(C)on3)CC2)n1,train,8,0,1,151405 +pos,POS-C027635,Cc1nc(C)c(C)c(N2CCN(c3ccnc4ccccc34)CC2)n1,train,8,0,1,290089 +pos,POS-C027636,Cc1nc(C)c(C)c(N2CCN(c3cnccc3C#N)CC2)n1,train,5,0,1,181531 +pos,POS-C027638,Cc1nc(C)c(C)c(OCC2CCN(C(=O)OC(C)(C)C)CC2)n1,train,5,0,1,237378 +pos,POS-C027639,Cc1nc(C)c(C)c(OCC2CCN(Cc3csc(C)n3)CC2)n1,train,8,0,1,531721 +pos,POS-C027640,Cc1nc(C)c(C)c(OCC2CCN(c3nccc(C#N)n3)CC2)n1,train,8,0,1,226343 +pos,POS-C027641,Cc1nc(C)c(C)nc1C,train,18,0,1,435746 +pos,POS-C027644,Cc1nc(C)c(CCNCc2cn3ccc(Br)cc3n2)s1,train,8,0,1,513565 +pos,POS-C027645,Cc1nc(C)c(CCNS(=O)(=O)c2cc(C)c(C)cc2C)s1,train,8,0,1,520588 +pos,POS-C027647,Cc1nc(C)c(CN(C)C2CN(S(=O)(=O)Cc3ccccc3)C2)s1,train,5,0,1,189935 +pos,POS-C027649,Cc1nc(C)c(CN2C3CCC2CC(n2cc(Cl)cn2)C3)s1,train,8,0,1,519868 +pos,POS-C027650,Cc1nc(C)c(CN2CC(Cn3cc(Br)cn3)C2)s1,train,5,0,1,46385 +pos,POS-C027651,Cc1nc(C)c(CN2CC3CC(C2)c2cccc(=O)n2C3)s1,train,9,0,1,184094 +pos,POS-C027652,Cc1nc(C)c(CN2CCC(COc3cnccn3)CC2)s1,train,8,0,1,149659 +pos,POS-C027653,Cc1nc(C)c(CN2CCC(Oc3ccncc3Br)C2)s1,train,5,0,1,458589 +pos,POS-C027656,Cc1nc(C)c(CN2CCN(Cc3ccccc3)C(=O)C2)s1,train,8,0,1,184135 +pos,POS-C027657,Cc1nc(C)c(CN2CCN(Cc3ccccc3)CC2)s1,train,8,0,1,190833 +pos,POS-C027658,Cc1nc(C)c(CN2CCN(S(=O)(=O)C3CC3)CC2)s1,train,5,0,1,51998 +pos,POS-C027659,Cc1nc(C)c(CN2CCN(c3ccc(C(C)(C)C)nn3)CC2)s1,train,8,0,1,236354 +pos,POS-C027660,Cc1nc(C)c(CN2CCN(c3nc4ccccc4o3)CC2)s1,train,8,0,1,181460 +pos,POS-C027661,Cc1nc(C)c(CN2CCN(c3ncnc4c3CCCC4)CC2)s1,train,8,0,1,234117 +pos,POS-C027662,Cc1nc(C)c(CN2CCN(c3ncncc3C)CC2)s1,train,8,0,1,109258 +pos,POS-C027664,Cc1nc(C)c(F)c(N2CCN(c3ccc(C#N)nc3)CC2)n1,train,6,0,1,130689 +pos,POS-C027667,Cc1nc(C)c(F)c(NCC2(N3CCCCC3)CCOCC2)n1,train,8,0,1,196323 +pos,POS-C027671,Cc1nc(C)c(S(=O)(=O)Nc2ccc3c(c2)COC3)s1,train,5,0,1,42239 +pos,POS-C027672,Cc1nc(C)c2c(C)c(C(=O)O)sc2n1,train,6,0,1,475 +pos,POS-C027673,Cc1nc(C)c2c(C)c(CNCC3CCCCO3)sc2n1,train,8,0,1,151151 +pos,POS-C027676,Cc1nc(C)n(-c2ccc(C(=O)O)cc2)n1,train,6,0,1,11646 +pos,POS-C027677,Cc1nc(C)n(C(C)CC(=O)Nc2cc(Cl)ccc2C)n1,train,8,0,1,102069 +pos,POS-C027680,Cc1nc(C)n(C(C)CNS(=O)(=O)c2ccc(Cl)cc2)n1,train,8,0,1,46610 +pos,POS-C027681,Cc1nc(C)n(C(Oc2ccc(Cl)cc2Cl)C(=O)C(C)(C)C)n1,train,8,0,1,136562 +pos,POS-C027682,Cc1nc(C)n(C2CN(C(=O)Cc3ccccc3C(F)(F)F)C2)n1,train,8,0,1,130376 +pos,POS-C027683,Cc1nc(C)n(CC(C)C(=O)Nc2ccc(Br)cc2)n1,train,5,0,1,67925 +pos,POS-C027684,Cc1nc(C)n(CC2CCCN(C(=O)NC(C)c3cn[nH]c3)C2)n1,train,5,0,1,153909 +pos,POS-C027687,Cc1nc(C2(NC(=O)c3ccc(C(F)(F)F)nc3)CCCC2)no1,train,5,0,1,89986 +pos,POS-C027688,Cc1nc(C2(NC(=O)c3cccn3C(C)C)CCCC2)no1,train,8,0,1,148889 +pos,POS-C027689,Cc1nc(C2(NCCSC3CCCCC3)CCCC2)no1,train,8,0,1,465261 +pos,POS-C027690,Cc1nc(C2CC2)cc(N2CCN(c3nccn4nccc34)CC2)n1,train,8,0,1,222506 +pos,POS-C027692,Cc1nc(C2CC2)nc(C)c1C(=O)N[C@@H]1CC(Cn2cccn2)C[C@H]1O,train,8,0,1,267664 +pos,POS-C027693,Cc1nc(C2CC2)nc(N2CCN(C(=O)C3CCCO3)CC2)c1C,train,6,0,1,235201 +pos,POS-C027694,Cc1nc(C2CC2)nc(N2CCN(CCn3ccnn3)CC2)c1C,train,8,0,1,195111 +pos,POS-C027696,Cc1nc(C2CC2)nc(N2CCN(Cc3cocn3)CC2)c1C,train,8,0,1,190996 +pos,POS-C027697,Cc1nc(C2CC2)nc(N2CCN(Cc3nnc(C4CCOCC4)o3)CC2)c1C,train,8,0,1,325966 +pos,POS-C027698,Cc1nc(C2CC2)nc(N2CCN(S(C)(=O)=O)CC2)c1C,train,14,0,2,78111 +pos,POS-C027700,Cc1nc(C2CC2)nc(N2CCN(c3ncnc4[nH]ccc34)CC2)c1C,train,8,0,1,263125 +pos,POS-C027705,Cc1nc(C2CC2)sc1CC(=O)O,train,7,0,1,440483 +pos,POS-C027706,Cc1nc(C2CCC2)cc(N2CCN(C(=O)C3CC3)CC2)n1,train,8,0,1,193261 +pos,POS-C027707,Cc1nc(C2CCC2)sc1CC(=O)N1CC2CC1C2c1ocnc1C(N)=O,train,8,0,1,260303 +pos,POS-C027708,Cc1nc(C2CCCC2)sc1C(=O)O,train,6,0,1,3803 +pos,POS-C027712,Cc1nc(C2CCCN(c3cc(C(C)C)ncn3)C2)n[nH]1,train,6,0,1,111284 +pos,POS-C027714,Cc1nc(C2CCCN2CC(=O)NC2C3CC4CC(C3)CC2C4)no1,train,8,0,1,536679 +pos,POS-C027716,Cc1nc(C2CCCNC2)sc1C(=O)O,train,8,0,1,4365 +pos,POS-C027717,Cc1nc(C2CCCO2)sc1C(=O)O,train,9,0,1,440666 +pos,POS-C027718,Cc1nc(C2CCCOC2)sc1C(=O)NCc1cccc(O)c1,train,8,0,1,180077 +pos,POS-C027719,Cc1nc(C2CCCOC2)sc1C(=O)O,train,8,0,1,3924 +pos,POS-C027721,Cc1nc(C2CCN(C(=O)Cc3c(F)cccc3Cl)CC2)n[nH]1,train,5,0,1,133210 +pos,POS-C027723,Cc1nc(C2CCN(C(=O)Nc3cnn(CCN(C)C)c3)C2)no1,train,8,0,1,515120 +pos,POS-C027725,Cc1nc(C2CCN(C(=O)c3ccc4ncccc4c3)CC2)n[nH]1,train,8,0,1,214818 +pos,POS-C027727,Cc1nc(C2CCN(C(=O)c3ccccc3C)C2)n[nH]1,train,8,0,1,99917 +pos,POS-C027729,Cc1nc(C2CCN(CC(=O)NCc3ccc(C)c(F)c3)C2)n[nH]1,train,8,0,1,186333 +pos,POS-C027731,Cc1nc(C2CCOC2)sc1C(=O)O,train,8,0,1,440653 +pos,POS-C027732,Cc1nc(C2CCOCC2)cc(N2CCN(c3ncnc4nc[nH]c34)CC2)n1,train,7,0,1,266126 +pos,POS-C027734,Cc1nc(C2CN(C)CC23CN(c2ccc(C#N)c(C)n2)C3)n[nH]1,train,8,0,1,184998 +pos,POS-C027735,Cc1nc(C2CN(c3nc4cccc(F)c4s3)C2)n[nH]1,train,8,0,1,38341 +pos,POS-C027736,Cc1nc(C2CN(c3ncnc4c3CCCC4)C2)n[nH]1,train,8,0,1,72511 +pos,POS-C027738,Cc1nc(CC(=O)N2Cc3ccccc3CC2C)n[nH]1,train,8,0,1,99933 +pos,POS-C027739,Cc1nc(CC(=O)N[C@@H](Cc2ccccc2)C(=O)O)cs1,train,5,0,1,93414 +pos,POS-C027741,Cc1nc(CC(=O)Nc2nc(-c3ccccc3)c(C)s2)cs1,train,8,0,1,124555 +pos,POS-C027742,Cc1nc(CC(=O)O)c(C)s1,train,8,0,1,434574 +pos,POS-C027743,Cc1nc(CC(=O)O)cs1,train,4,0,1,430250 +pos,POS-C027744,Cc1nc(CC(C)C)c(C(=O)O)s1,train,8,0,1,442089 +pos,POS-C027745,Cc1nc(CC(C)C)oc1C(=O)O,train,5,0,1,442208 +pos,POS-C027746,Cc1nc(CC(C)C)sc1C(=O)O,train,8,0,1,442057 +pos,POS-C027747,Cc1nc(CC2(C(F)(F)F)CC2)cn1C(c1ccccc1)(c1ccccc1)c1ccccc1,train,3,0,1,397901 +pos,POS-C027748,Cc1nc(CC2CC2)oc1C(=O)O,train,8,0,1,440536 +pos,POS-C027749,Cc1nc(CC2CC2)sc1C(=O)N1CCC(S(C)(=O)=O)C1,train,8,0,1,75394 +pos,POS-C027750,Cc1nc(CC2CC2)sc1C(=O)O,train,8,0,1,440475 +pos,POS-C027751,Cc1nc(CC2CCN(C(=O)NC3CC3)CC2)no1,train,5,0,1,51405 +pos,POS-C027752,Cc1nc(CC2CCN(CC(OC(C)C)c3ccccc3)CC2)no1,train,8,0,1,300104 +pos,POS-C027753,Cc1nc(CCNC(=O)C2CCCN2S(=O)(=O)c2cnn(C(F)F)c2C)cs1,train,8,0,1,144948 +pos,POS-C027755,Cc1nc(CCNC(=O)c2ccc(C(F)(F)F)cc2)cs1,train,8,0,1,59276 +pos,POS-C027756,Cc1nc(CCNS(=O)(=O)c2ccoc2)sc1C(=O)O,train,5,0,1,13532 +pos,POS-C027758,Cc1nc(CN2CC(=O)N(C)C(C)C2)oc1-c1ccc(Cl)cc1,train,5,0,1,178418 +pos,POS-C027759,Cc1nc(CN2CC(Cn3cc(Br)cn3)C2)cs1,train,5,0,1,505785 +pos,POS-C027760,Cc1nc(CN2CC(Cn3cc(Br)cn3)C2)no1,train,8,0,1,504528 +pos,POS-C027763,Cc1nc(CN2CCC(COc3ccc(C(C)(C)C)nn3)CC2)no1,train,5,0,1,236334 +pos,POS-C027766,Cc1nc(CN2CCC(Oc3ccncc3Br)C2)co1,train,8,0,1,65070 +pos,POS-C027767,Cc1nc(CN2CCC(Oc3nccc(C(F)(F)F)n3)CC2)no1,train,8,0,1,65898 +pos,POS-C027768,Cc1nc(CN2CCC(c3ccc(O)cc3)CC2)no1,train,8,0,1,102616 +pos,POS-C027769,Cc1nc(CN2CCC(c3nnc(-c4ccsc4)o3)CC2)cs1,train,8,0,1,136020 +pos,POS-C027770,Cc1nc(CN2CCCC(COc3ccncc3)C2)cs1,train,8,0,1,146153 +pos,POS-C027772,Cc1nc(CN2CCCN(C(C)C(=O)Nc3cccc(Cl)c3Cl)CC2)oc1C,train,8,0,1,540106 +pos,POS-C027773,Cc1nc(CN2CCCN(S(=O)(=O)C3CC3)CC2)no1,train,5,0,1,32731 +pos,POS-C027774,Cc1nc(CN2CCN(C(=O)NC3CCN(C)CC3)CC2)cs1,train,5,0,1,465304 +pos,POS-C027775,Cc1nc(CN2CCN(C(=O)c3cccnc3)CC2)no1,train,8,0,1,69753 +pos,POS-C027776,Cc1nc(CN2CCN(C(=O)c3ccnn3C)CC2)no1,train,8,0,1,49557 +pos,POS-C027777,Cc1nc(CN2CCN(c3ccc(-c4cccs4)nn3)CC2)no1,train,8,0,1,518459 +pos,POS-C027779,Cc1nc(CN2CCN(c3ccc(C4CC4)nn3)CC2)no1,train,8,0,1,107238 +pos,POS-C027780,Cc1nc(CN2CCN(c3nc(C(C)(C)C)nc(C)c3F)CC2)no1,train,8,0,1,471088 +pos,POS-C027781,Cc1nc(CN2CCN(c3nccc(N4CCCC4)n3)CC2)cs1,train,8,0,1,193695 +pos,POS-C027782,Cc1nc(CN2CCN(c3ncnc(C)c3F)CC2)cs1,train,8,0,1,71326 +pos,POS-C027784,Cc1nc(CN2CCOc3ccccc3C2C(=O)O)no1,train,5,0,1,64231 +pos,POS-C027785,Cc1nc(CN2CCOc3ccccc3C2C(=O)O)oc1C,train,8,0,1,517784 +pos,POS-C027787,Cc1nc(CNC(=O)N2CCCC(C)(O)C2)no1,train,10,0,1,18541 +pos,POS-C027788,Cc1nc(CNC(=O)N2CCCC2c2ccccc2)no1,train,8,0,1,100203 +pos,POS-C027789,Cc1nc(CNC(=O)NC(C)c2ccc(Br)cc2)n[nH]1,train,5,0,1,44768 +pos,POS-C027790,Cc1nc(CNC(=O)[C@H]2CCN(C)[C@@H](C)C2)c2n1CCCC2,train,5,0,1,197074 +pos,POS-C027791,Cc1nc(CNC(=O)c2cncc(-c3ccccc3)c2)cs1,train,8,0,1,162429 +pos,POS-C027792,Cc1nc(CNC(=O)c2cnco2)oc1-c1ccc(Cl)cc1,train,5,0,1,83227 +pos,POS-C027793,Cc1nc(CNC(C)(C(=O)O)c2ccccc2)cs1,train,5,0,1,66415 +pos,POS-C027794,Cc1nc(COc2ccc(C(=O)Nc3ccc(S(=O)(=O)N(C)C4CC4)cc3)cc2)no1,train,5,0,1,314062 +pos,POS-C027796,Cc1nc(COc2cccc(C(=O)NC3CCNC3)c2)cs1,train,8,0,1,137902 +pos,POS-C027797,Cc1nc(COc2ccccc2)sc1C(=O)NC1CCCC1,train,8,0,1,524552 +pos,POS-C027798,Cc1nc(COc2ccccc2C(=O)NCC2CN(C)CCO2)no1,train,8,0,1,525978 +pos,POS-C027799,Cc1nc(CS(=O)(=O)c2nccn2-c2cccc(Cl)c2)cs1,train,8,0,1,57347 +pos,POS-C027800,Cc1nc(CSc2ncnc3sc(C)c(C)c23)cs1,train,10,0,2,451309 +pos,POS-C027801,Cc1nc(CSc2ncnc3sc4c(c23)CCC4)cs1,train,8,0,1,59706 +pos,POS-C027803,Cc1nc(CSc2nnc(-c3ccco3)n2-c2ccccc2)cs1,train,8,0,1,160233 +pos,POS-C027805,Cc1nc(Cc2ccccc2)sc1C(=O)O,train,8,0,1,23117 +pos,POS-C027806,Cc1nc(Cc2ccccn2)sc1C(=O)O,train,5,0,1,10562 +pos,POS-C027808,Cc1nc(Cn2cc(C(=O)NCC3CCC(F)(F)CC3)nn2)no1,train,5,0,1,71028 +pos,POS-C027809,Cc1nc(Cn2cc(CN(C)c3ccccc3)nn2)co1,train,8,0,1,97262 +pos,POS-C027810,Cc1nc(Cn2cccc2C(=O)N2c3ccccc3CC2C)no1,train,8,0,1,473208 +pos,POS-C027811,Cc1nc(Cn2cccc2C(=O)NC2CCCCCC2)no1,train,8,0,1,149110 +pos,POS-C027812,Cc1nc(Cn2nc(C)c(C3COCCN3C)c2C)cs1,train,8,0,1,514857 +pos,POS-C027814,Cc1nc(F)ccc1-c1cc(Cn2ccn(C)c2=N)cc(C(=O)NCc2ccc(Cl)c(Cl)c2)c1,train,6,0,1,374238 +pos,POS-C027816,Cc1nc(N(C)C(=O)Cc2ccc(-c3ccccn3)cc2)sc1S(N)(=O)=O,train,8,0,1,211693 +pos,POS-C027817,Cc1nc(N(C)C)nc(C)c1NS(=O)(=O)Cc1ccccc1,train,8,0,1,106471 +pos,POS-C027818,Cc1nc(N(C)C)sc1C(=O)O,train,8,0,1,501091 +pos,POS-C027819,Cc1nc(N(C)C2CN(c3ccc(-c4ccc(F)cc4)nn3)C2)c2cnn(C)c2n1,train,5,0,1,310812 +pos,POS-C027821,Cc1nc(N(C)CC2CN(C(=O)OC(C)(C)C)C2)[nH]c(=O)c1F,train,5,0,1,112144 +pos,POS-C027822,Cc1nc(N(C)CC2CN(c3cc(C(F)(F)F)ncn3)C2)[nH]c(=O)c1F,train,5,0,1,92762 +pos,POS-C027824,Cc1nc(N)c2c(C)c(C(=O)N3CCCC4CC43)sc2n1,train,8,0,1,101130 +pos,POS-C027825,Cc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1,train,5,0,1,16705 +pos,POS-C027827,Cc1nc(N)nc(C)c1C(=O)NCc1ccccc1,train,8,0,1,66974 +pos,POS-C027829,Cc1nc(N)sc1-c1ccnc(C(C)(C)C(F)(F)F)c1,train,11,0,2,41532 +pos,POS-C027830,Cc1nc(N)sc1-c1ccnc(Nc2ccc(N3CCOCC3)cc2)n1,train,5,0,1,219777 +pos,POS-C027831,Cc1nc(N2C(=O)NC(C)(c3ccccc3)C2=O)sc1C,train,5,0,1,90514 +pos,POS-C027832,Cc1nc(N2CC(CN(C)S(C)(=O)=O)C2)c2ccncc2n1,train,16,0,1,74001 +pos,POS-C027833,Cc1nc(N2CC(COc3cccnc3)C2)c(C#N)c(C)c1Cl,train,5,0,1,467484 +pos,POS-C027834,Cc1nc(N2CC(Cn3cc(Cl)cn3)C2)c(C#N)c(C)c1Cl,train,10,0,2,89118 +pos,POS-C027835,Cc1nc(N2CC(Cn3cc(Cl)cn3)C2)c2cnn(C)c2n1,train,8,0,1,454327 +pos,POS-C027836,Cc1nc(N2CC(Cn3ccnc3C)C2)cc(C(F)(F)F)n1,train,8,0,1,65848 +pos,POS-C027837,Cc1nc(N2CC(N(C)C(=O)OC(C)(C)C)C2)[nH]c(=O)c1F,train,10,0,2,76626 +pos,POS-C027838,Cc1nc(N2CC(N3CC4CCCC4C3)C2)c(C#N)c(C)c1Cl,train,5,0,1,226800 +pos,POS-C027840,Cc1nc(N2CC(N3CCNC(=O)C3)C2)cc(C(F)(F)F)n1,train,8,0,1,45167 +pos,POS-C027841,Cc1nc(N2CC(S(C)(=O)=O)C2)c2c(C)csc2n1,train,8,0,1,27734 +pos,POS-C027842,Cc1nc(N2CC3CC(C)N(c4nccc(C(F)(F)F)n4)C3C2)c2ccncc2n1,train,5,0,1,281828 +pos,POS-C027843,Cc1nc(N2CC3CCN(C)CC3C2)ccc1[N+](=O)[O-],train,8,0,1,75715 +pos,POS-C027844,Cc1nc(N2CC3CN(C(=O)COc4ccccc4F)CC3C2)[nH]c(=O)c1F,train,8,0,1,251629 +pos,POS-C027846,Cc1nc(N2CC3CNCC3C2)[nH]c(=O)c1F,train,5,0,1,16282 +pos,POS-C027847,Cc1nc(N2CCC(C(F)(F)F)CC2)c(C#N)c(C)c1Cl,train,7,0,1,454060 +pos,POS-C027848,Cc1nc(N2CCC(COc3cc(C4CCC4)ncn3)CC2)c2cnn(C)c2n1,train,8,0,1,323546 +pos,POS-C027850,Cc1nc(N2CCC(Cn3cnccc3=O)CC2)c2cnn(C)c2n1,train,8,0,1,185067 +pos,POS-C027851,Cc1nc(N2CCC(N(C)S(C)(=O)=O)CC2)c2ccncc2n1,train,5,0,1,460081 +pos,POS-C027852,Cc1nc(N2CCC(N3CC(=O)N(C4CC4)C3=O)CC2)c2ccncc2n1,train,6,0,1,535007 +pos,POS-C027853,Cc1nc(N2CCC(N3CCOC3=O)C2)c2cnn(C)c2n1,train,6,0,1,72631 +pos,POS-C027855,Cc1nc(N2CCC(n3ccnc3)CC2)c(Cl)cc1C#N,train,5,0,1,92249 +pos,POS-C027858,Cc1nc(N2CCCC(C(=O)NC3CCCC3)C2)c2c(C)c(C)oc2n1,train,6,0,1,299270 +pos,POS-C027860,Cc1nc(N2CCCC2)cc(N2CCN(CC(=O)N3CCCCCC3)CC2)n1,train,8,0,1,327204 +pos,POS-C027862,Cc1nc(N2CCCC2)nc(C)c1NC(=O)CCCc1ccccc1,train,7,0,1,540273 +pos,POS-C027863,Cc1nc(N2CCCC2)nc(C)c1NC(=O)Nc1ccccc1Cl,train,5,0,1,178726 +pos,POS-C027866,Cc1nc(N2CCCC2)nc(C)c1NS(=O)(=O)c1cccs1,train,8,0,1,72297 +pos,POS-C027867,Cc1nc(N2CCCC2c2ccc3c(c2)OCCO3)sc1S(N)(=O)=O,train,8,0,1,139441 +pos,POS-C027868,Cc1nc(N2CCCC3(CCS(=O)(=O)C3)C2)c2cc[nH]c2n1,train,7,0,1,106341 +pos,POS-C027869,Cc1nc(N2CCCCC2)c2c3c(sc2n1)CC(C)CC3,train,7,0,1,190851 +pos,POS-C027870,Cc1nc(N2CCC[C@@H](C(=O)O)C2)cc(C(F)(F)F)n1,train,6,0,1,505671 +pos,POS-C027872,Cc1nc(N2CCN(C(=O)C(C)Oc3ccccc3)CC2)cc(-n2cccn2)n1,train,5,0,1,318859 +pos,POS-C027873,Cc1nc(N2CCN(C(=O)C3CCCN3C(=O)OC(C)(C)C)CC2)cc(C(F)(F)F)n1,train,7,0,1,298621 +pos,POS-C027874,Cc1nc(N2CCN(C(=O)CCC(F)(F)F)CC2)[nH]c(=O)c1F,train,8,0,1,45259 +pos,POS-C027875,Cc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)sc1C(=O)O,train,5,0,1,455374 +pos,POS-C027878,Cc1nc(N2CCN(C)CC2)c2nc(-c3ccccc3Cl)n(C3CCOCC3)c2n1,train,6,0,1,341841 +pos,POS-C027879,Cc1nc(N2CCN(C)CC2)c2oc3ccc(Cl)cc3c2n1,train,6,0,1,129738 +pos,POS-C027883,Cc1nc(N2CCN(CC(=O)N3CCC(C)CC3)CC2)cc(-n2cccn2)n1,train,8,0,1,300577 +pos,POS-C027885,Cc1nc(N2CCN(CCc3ccccc3)CC2)cc(-n2cccn2)n1,train,8,0,1,293503 +pos,POS-C027886,Cc1nc(N2CCN(CCn3nccn3)CC2)cc(C(C)(C)C)n1,train,5,0,1,196721 +pos,POS-C027890,Cc1nc(N2CCN(S(C)(=O)=O)CC2)cc(C(C)(C)C)n1,train,7,0,1,79387 +pos,POS-C027891,Cc1nc(N2CCN(c3cc(C4CCC4)ncn3)CC2)[nH]c(=O)c1F,train,8,0,1,182764 +pos,POS-C027892,Cc1nc(N2CCN(c3ccccn3)CC2)c2c(C)c(C(=O)Nc3ccc(F)cc3F)sc2n1,train,8,0,1,363557 +pos,POS-C027893,Cc1nc(N2CCN(c3ccccn3)CC2)nc2oc(-c3ccccc3)nc12,train,5,0,1,309235 +pos,POS-C027899,Cc1nc(N2CCN(c3ncnc(C4CC4)c3F)CC2)[nH]c(=O)c1F,train,8,0,1,133954 +pos,POS-C027900,Cc1nc(N2CCN(c3ncnc4ncn(C)c34)CC2)cc(C(C)(C)C)n1,train,7,0,1,269627 +pos,POS-C027901,Cc1nc(N2CCN(c3ncncc3C)CC2)cc(C(C)(C)C)n1,train,5,0,1,235500 +pos,POS-C027902,Cc1nc(N2CCOC(C(=O)NC3CC3)C2)cc(C(F)(F)F)n1,train,7,0,1,454522 +pos,POS-C027903,Cc1nc(N2CCOCC2)cc(N2CCN(Cc3ccc(OC(F)(F)F)cc3)CC2)n1,train,6,0,1,321399 +pos,POS-C027904,Cc1nc(N2CCOCC2)cc(N2CCN(Cc3cnoc3C)CC2)n1,train,8,0,1,235534 +pos,POS-C027905,Cc1nc(N2CCOCC2)ccc1NC(=O)N1CC(CO)C1,train,8,0,1,111106 +pos,POS-C027908,Cc1nc(N2CC[C@@H](O)C2)ncc1-c1cc(C(F)(F)F)cc2[nH]ncc12,train,5,0,1,163989 +pos,POS-C027909,Cc1nc(NC(=O)C(C)(C)C#N)nn1-c1ccccc1,train,8,0,1,509790 +pos,POS-C027910,Cc1nc(NC(=O)C(C)(C)c2cccc(C(F)(F)F)c2)nn1C,train,8,0,1,95587 +pos,POS-C027911,Cc1nc(NC(=O)C2CCCCC2)ccc1I,train,8,0,1,46815 +pos,POS-C027912,Cc1nc(NC(=O)C2CCCN(CC(F)(F)F)C2)cc(C2CC2)n1,train,8,0,1,144997 +pos,POS-C027914,Cc1nc(NC(=O)CCSc2ccc3nncn3n2)sc1C,train,13,0,2,42587 +pos,POS-C027915,Cc1nc(NC(=O)CN(C)c2nc3c(C)ccc(C)c3s2)sc1C,train,8,0,1,181481 +pos,POS-C027916,Cc1nc(NC(=O)CN2CCc3ccccc3C2)nc2c1C(=O)CC(C)(C)C2,train,8,0,1,341092 +pos,POS-C027918,Cc1nc(NC(=O)CSc2ncnc3nc[nH]c23)sc1C,train,5,0,1,24715 +pos,POS-C027919,Cc1nc(NC(=O)Cc2ccccc2)ccc1Br,train,8,0,1,58551 +pos,POS-C027920,Cc1nc(NC(=O)N(C)Cc2cnc(C(C)C)nc2)oc1C,train,8,0,1,109068 +pos,POS-C027923,Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccnc(C(C)(C)C(F)(F)F)c1,train,5,0,1,258261 +pos,POS-C027924,Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1csc(C(C)(C)C)n1,train,5,0,1,191333 +pos,POS-C027925,Cc1nc(NC(=O)NCC2CCCO2)ccc1Br,train,8,0,1,28760 +pos,POS-C027926,Cc1nc(NC(=O)NCCc2nnn(CCF)n2)sc1-c1ccc(S(C)(=O)=O)c(F)c1,train,8,0,1,174365 +pos,POS-C027927,Cc1nc(NC(=O)[C@@H]2CCC[C@H](C(=O)O)C2)n[nH]1,train,5,0,1,17613 +pos,POS-C027929,Cc1nc(NC(=O)c2ccc(C#N)cc2F)nn1-c1ccccc1,train,7,0,1,156800 +pos,POS-C027930,Cc1nc(NC(=O)c2ccc3c(c2)OCO3)ccc1I,train,8,0,1,56568 +pos,POS-C027931,Cc1nc(NC(=O)c2ccccc2)nc2cc3c(cc12)OCO3,train,8,0,1,521802 +pos,POS-C027932,Cc1nc(NC(=O)c2ccccc2)sc1CN1CCCC1,train,10,0,2,139645 +pos,POS-C027933,Cc1nc(NC(=S)NC(=O)c2ccco2)sc1C(=O)N(C)C,train,5,0,1,42430 +pos,POS-C027934,Cc1nc(NC(C)C(=O)O)c2c(C)c(C)sc2n1,train,8,0,1,27689 +pos,POS-C027935,Cc1nc(NC(C)CN2CCCC2=O)cc(-c2ccccn2)n1,train,8,0,1,184301 +pos,POS-C027937,Cc1nc(NC(CC(N)=O)C(=O)O)c2cc(-c3ccccc3)sc2n1,train,8,0,1,165290 +pos,POS-C027938,Cc1nc(NC(CO)CC(F)(F)F)c2cnn(C)c2n1,train,8,0,1,15632 +pos,POS-C027940,Cc1nc(NC(N)=NS(=O)(=O)c2ccccc2)nc2ccccc12,train,8,0,1,124761 +pos,POS-C027942,Cc1nc(NC2CC2)sc1C(=O)O,train,8,0,1,435121 +pos,POS-C027943,Cc1nc(NC2CCCC2CNS(C)(=O)=O)cc(-c2ccccn2)n1,train,4,0,1,470534 +pos,POS-C027944,Cc1nc(NC2CCCCC2)sc1C(=O)Nc1ccc(F)cc1F,train,8,0,1,468540 +pos,POS-C027945,Cc1nc(NC2CCN(C3CCOCC3)C2)c2c3c(sc2n1)CCCC3,train,5,0,1,299544 +pos,POS-C027946,Cc1nc(NC2CCN(C3CCOCC3)C2)cc(C(F)(F)F)n1,train,8,0,1,107970 +pos,POS-C027949,Cc1nc(NCC2(O)CCOC2)c2cnn(-c3ccccc3)c2n1,train,8,0,1,177186 +pos,POS-C027952,Cc1nc(NCCNC(=O)C(C)Oc2ccccc2)cc(N(C)C)n1,train,8,0,1,233911 +pos,POS-C027954,Cc1nc(NCCNC(=O)Cc2ccccc2)cc(-n2cccn2)n1,train,8,0,1,474471 +pos,POS-C027955,Cc1nc(NCCNC(=O)Nc2cccc(C)c2C)cc(N2CCOCC2)n1,train,8,0,1,299639 +pos,POS-C027957,Cc1nc(NCCNC(=O)c2ccccn2)cc(-n2cccc2)n1,train,8,0,1,173243 +pos,POS-C027958,Cc1nc(NCCNC(=O)c2cccs2)cc(N2CCCC2)n1,train,7,0,1,146936 +pos,POS-C027959,Cc1nc(NCCNS(=O)(=O)c2cc(F)ccc2C)cc(N(C)C)n1,train,6,0,1,148117 +pos,POS-C027961,Cc1nc(NCc2c(F)cccc2F)cc(C(F)(F)F)n1,train,8,0,1,36091 +pos,POS-C027962,Cc1nc(NCc2ccc(-c3cc(Cl)cc(Cl)c3)o2)n[nH]1,train,5,0,1,57153 +pos,POS-C027965,Cc1nc(NCc2cccc(N3CCCCC3=O)c2)cc(-c2ccccn2)n1,train,8,0,1,336469 +pos,POS-C027966,Cc1nc(NCc2ccccc2Cn2ccnc2)c2c(C)csc2n1,train,5,0,1,250405 +pos,POS-C027967,Cc1nc(NCc2cnccn2)c2c3c(sc2n1)CC(C)CC3,train,6,0,1,177751 +pos,POS-C027969,Cc1nc(NS(=O)(=O)c2ccccc2)sc1C(=O)NCCc1c[nH]c2ccccc12,train,5,0,1,309122 +pos,POS-C027972,Cc1nc(Nc2ccc(F)cc2)nc(N2CCc3ccccc3C2C)c1C,train,12,0,1,335696 +pos,POS-C027974,Cc1nc(Nc2ccc(F)cn2)sc1C(=O)N1CCN(c2ccc(F)cc2)CC1,train,8,0,1,279542 +pos,POS-C027979,Cc1nc(Nc2ccccn2)sc1C(=O)N1CCSCC1,train,8,0,1,67404 +pos,POS-C027982,Cc1nc(Nc2nc(=O)cc(CCC(C)C)[nH]2)nc2c(C)cccc12,train,7,0,1,262867 +pos,POS-C027983,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(C(=O)CCCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)(C)C)CC2)n1,train,4,0,1,424932 +pos,POS-C027985,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1,train,34,0,1,545662 +pos,POS-C027986,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCNCC2)n1,train,4,0,1,286194 +pos,POS-C027988,Cc1nc(OCC(=O)NCc2ccccc2)c2ccccc2n1,train,8,0,1,206942 +pos,POS-C027989,Cc1nc(S(=O)(=O)N2CCCC(Oc3ncccn3)C2)cn1C,train,8,0,1,74263 +pos,POS-C027990,Cc1nc(S(=O)(=O)N2CCCC2CCO)cn1C,train,8,0,1,18712 +pos,POS-C027991,Cc1nc(S(=O)(=O)N2CCCC3CC32)c(-c2ccccc2)o1,train,8,0,1,134927 +pos,POS-C027992,Cc1nc(S(=O)(=O)N2CCCN(C(=O)Cc3cccs3)CC2)cn1C,train,8,0,1,149562 +pos,POS-C027993,Cc1nc(S(=O)(=O)N2CCCN(S(C)(=O)=O)CC2)cn1C,train,8,0,1,504762 +pos,POS-C027994,Cc1nc(S(=O)(=O)N2CCSC(c3cc(F)ccc3F)CC2)cn1C,train,8,0,1,137207 +pos,POS-C027996,Cc1nc(S(=O)(=O)N2CCc3c(c(-c4nnc(-c5ccccc5F)o4)nn3C)C2)cn1C,train,8,0,1,281986 +pos,POS-C027997,Cc1nc(S(=O)(=O)NC(=O)CCC2CCOCC2)sc1C,train,5,0,1,51195 +pos,POS-C027998,Cc1nc(S(=O)(=O)NCCN)cn1C,train,5,0,1,431987 +pos,POS-C028000,Cc1nc(SCC(=O)Nc2ccc(Cl)cc2Cl)oc1C,train,8,0,1,506982 +pos,POS-C028003,Cc1nc(SCC(=O)Nc2cccc3ccccc23)oc1C,train,8,0,1,164582 +pos,POS-C028004,Cc1nc(SCC(=O)Nc2cccc3nsnc23)oc1C,train,8,0,1,38853 +pos,POS-C028005,Cc1nc(SCC(=O)Nc2ccccc2)nc2c1CCCC2,train,7,0,1,176670 +pos,POS-C028006,Cc1nc(SCC(=O)Nc2ccccc2Br)oc1C,train,8,0,1,39140 +pos,POS-C028008,Cc1nc(SCC(=O)c2ccccc2)c(C#N)c2c1CCCC2,train,8,0,1,478527 +pos,POS-C028009,Cc1nc(SCC2=NNC(=O)c3ccccc3O2)oc1C,train,5,0,1,453706 +pos,POS-C028011,Cc1nc(SCc2ccc(Cl)cc2)nc2ccccc12,train,5,0,1,118705 +pos,POS-C028013,Cc1nc(SCc2nc3ccccc3[nH]2)c2ccccc2n1,train,8,0,1,465987 +pos,POS-C028014,Cc1nc([C@@H]2CCCN2S(=O)(=O)Cc2cccc(F)c2)n[nH]1,train,8,0,1,68465 +pos,POS-C028015,Cc1nc([C@@H]2CC[C@H](CNC(=O)Cc3ccccc3Cl)O2)n[nH]1,train,8,0,1,137029 +pos,POS-C028018,Cc1nc([C@H]2COC[C@H]2NC(=O)Cc2ccc(C)c(C)c2)n[nH]1,train,5,0,1,187804 +pos,POS-C028019,Cc1nc([C@H]2COC[C@H]2NCc2ccc(Oc3cccnc3)c(C)c2)n[nH]1,train,8,0,1,290439 +pos,POS-C028020,Cc1nc2c(-c3ccccc3)cnn2c(NCC2CCCO2)c1C,train,8,0,1,259772 +pos,POS-C028021,Cc1nc2c(-c3cnc(N)nc3)nc(N3CCOCC3)nc2n1C(C)C,train,8,0,1,189227 +pos,POS-C028023,Cc1nc2c(=O)n(CC(=O)N3CCc4ccccc43)nc(-c3ccc(F)cc3)c2s1,train,5,0,1,328706 +pos,POS-C028024,Cc1nc2c(C(=O)NC3(c4ccccc4)CCC3)cccc2[nH]1,train,5,0,1,479071 +pos,POS-C028026,Cc1nc2c(C(=O)NC3CCCN(c4cc(N5CCOCC5)ncn4)C3)cccc2[nH]1,train,7,0,1,490789 +pos,POS-C028027,Cc1nc2c(C(=O)O)cccc2[nH]1,train,7,0,1,445465 +pos,POS-C028028,Cc1nc2c(C)cccn2c(=O)c1CCN1CCC(c2noc3cc(F)ccc23)CC1,train,4,0,1,366357 +pos,POS-C028029,Cc1nc2c(F)cc(-c3nc(Cl)ncc3F)cc2n1C(C)C,train,13,0,2,85125 +pos,POS-C028030,Cc1nc2c(N3CCCCC3)c(-c3ccccc3)[nH]n2c(=O)c1-c1ccc(O)cc1,train,5,0,1,493699 +pos,POS-C028032,Cc1nc2c(NC(=O)c3cccc(C(F)(F)F)c3)cccn2n1,train,8,0,1,511981 +pos,POS-C028034,Cc1nc2c(NS(=O)(=O)c3ccc(F)c(C)c3)cccn2n1,train,16,0,2,509460 +pos,POS-C028035,Cc1nc2c(O)cc(C(=O)N(C)C)cc2n1Cc1ccccc1,train,8,0,1,473827 +pos,POS-C028036,Cc1nc2c(OCc3ccccc3)cccn2c(=O)c1CCO,train,10,0,2,210184 +pos,POS-C028037,Cc1nc2c(O[C@H]3CCOc4cc(F)cc(F)c43)cc(C(=O)N(C)C)cc2[nH]1,train,8,0,1,279387 +pos,POS-C028038,Cc1nc2c([nH]1)CC(C(=O)N1CCC(C#N)(c3ccccc3)CC1)CC2,train,8,0,1,318181 +pos,POS-C028042,Cc1nc2c([nH]1)CCN(C(=O)c1ccc(NC(=O)c3ccccc3-c3ccccc3)cc1)c1ccccc1-2,train,16,0,1,410119 +pos,POS-C028043,Cc1nc2c(c(=O)[nH]1)CN(c1ncnc3sc(C)c(C)c13)C2,train,8,0,1,513088 +pos,POS-C028044,Cc1nc2c(c(C)c1CC(=O)NC(C)(C)c1ccc(F)cc1)c(=O)[nH]n2C,train,8,0,1,289088 +pos,POS-C028045,Cc1nc2c(c(C)nn2C)c(C)c1CC(=O)N1CCCC(Cn2ccnn2)C1,train,8,0,1,298319 +pos,POS-C028046,Cc1nc2c(c(C)nn2C)c(C)c1CC(=O)O,train,8,0,1,27626 +pos,POS-C028047,Cc1nc2c(c(C)nn2C)c(C)c1CCC(=O)O,train,8,0,1,46867 +pos,POS-C028048,Cc1nc2c(c(N(C)C3CN(c4ccc5nncn5n4)C3)n1)CCC2,train,16,0,2,181757 +pos,POS-C028049,Cc1nc2c(c(N(C)C[C@@H]3C[C@H](F)CN3Cc3nccn3C)n1)CCCC2,train,8,0,1,484958 +pos,POS-C028051,Cc1nc2c(c(N3CC4CN(C(=O)c5cn(C)nc5C(F)F)CC4C3)n1)CCC2,train,7,0,1,483691 +pos,POS-C028053,Cc1nc2c(c(N3CCCC(COc4ccncc4)C3)n1)CCC2,train,8,0,1,264873 +pos,POS-C028054,Cc1nc2c(c(N3CCN(Cc4ccc(C#N)cc4)CC3)n1)CCC2,train,6,0,1,290105 +pos,POS-C028055,Cc1nc2c(c(N3CCN(Cc4nc(C(C)C)no4)CC3)n1)CCC2,train,8,0,1,531880 +pos,POS-C028057,Cc1nc2c(c(NC(C)C3CCN(C)CC3)n1)CCCC2,train,8,0,1,197045 +pos,POS-C028058,Cc1nc2c(c(NCc3cnn(C)c3)n1)CCCC2,train,8,0,1,73905 +pos,POS-C028059,Cc1nc2c(cc1C(=O)NC(C)c1ccc3c(c1)CCC(=O)N3)c(C)nn2C,train,8,0,1,542468 +pos,POS-C028060,Cc1nc2c(cc1C(=O)O)c(C)nn2C,train,8,0,1,1499 +pos,POS-C028061,Cc1nc2c(cnn2-c2ccccc2Cl)c(=O)n1-c1ccc(N2CCC(C)CC2)cc1,train,5,0,1,365190 +pos,POS-C028062,Cc1nc2c(n1CCO)CCC(NC(=O)Cc1cccc(OC(C)C)c1)C2,train,7,0,1,325201 +pos,POS-C028063,Cc1nc2c(o1)CCCC2CC(=O)O,train,8,0,1,3822 +pos,POS-C028069,Cc1nc2c3ccccc3nn2c(C)c1CCC(=O)N1CCCC1C(=O)O,train,5,0,1,287701 +pos,POS-C028070,Cc1nc2cc(-c3noc(-c4c(F)cccc4Cl)n3)ccc2o1,train,8,0,1,155508 +pos,POS-C028072,Cc1nc2cc(=O)[nH]n2c(C)c1CC(=O)N1CCN(CCc2ccccc2)CC1,train,5,0,1,342334 +pos,POS-C028074,Cc1nc2cc(C(=O)N3CCCC(C4CCCNC4)C3)ccc2n1-c1ccccc1,train,5,0,1,379909 +pos,POS-C028075,Cc1nc2cc(C(=O)NC(C)C3CCCCO3)ccc2n1Cc1ccsc1,train,8,0,1,319900 +pos,POS-C028076,Cc1nc2cc(C(=O)NC3CCNC34CCC4)ccc2c(=O)[nH]1,train,8,0,1,180929 +pos,POS-C028078,Cc1nc2cc(C(=O)O)ccc2n1C1CC1,train,8,0,1,24197 +pos,POS-C028079,Cc1nc2cc(C(=O)O)ccc2n1CCO,train,8,0,1,13352 +pos,POS-C028080,Cc1nc2cc(C(=O)O)ccc2o1,train,8,0,1,444915 +pos,POS-C028081,Cc1nc2cc(F)c(F)cc2n1CC(=O)O,train,7,0,1,7785 +pos,POS-C028082,Cc1nc2cc(F)cc(C(=O)NC(C)CN3CCOCC3)c2nc1C,train,8,0,1,227164 +pos,POS-C028083,Cc1nc2cc(F)cc(C(=O)O)c2nc1C,train,5,0,1,505027 +pos,POS-C028084,Cc1nc2cc(F)ccc2c(=O)n1CC1CCN(C2CCCNC2=O)CC1,train,5,0,1,294546 +pos,POS-C028085,Cc1nc2cc(F)ccc2c(=O)n1CC1CCN(Cc2cc(C3CC3)on2)CC1,train,8,0,1,339212 +pos,POS-C028086,Cc1nc2cc(F)ccc2cc1C(=O)O,train,7,0,1,20037 +pos,POS-C028088,Cc1nc2cc(NC(=O)CCc3c[nH]c4ccccc34)ccc2n1CCCN(C)C,train,8,0,1,369503 +pos,POS-C028090,Cc1nc2cc(NC(=O)Cc3c[nH]c4ccccc34)ccc2n1CCCN(C)C,train,5,0,1,357086 +pos,POS-C028091,Cc1nc2cc(NC(=O)N3CCOC(Cc4ccccc4)C3)ccc2o1,train,8,0,1,482756 +pos,POS-C028095,Cc1nc2cc(NC(=O)c3ccccc3S(C)(=O)=O)ccc2s1,train,8,0,1,461553 +pos,POS-C028096,Cc1nc2cc(NC(=O)c3ncc(F)cc3C)ccc2s1,train,8,0,1,83796 +pos,POS-C028097,Cc1nc2cc(NC(=O)c3nccc(C(F)(F)F)n3)ccc2s1,train,8,0,1,80681 +pos,POS-C028098,Cc1nc2cc(NC(=O)c3ncnc4c3CCCC4)ccc2s1,train,5,0,1,165540 +pos,POS-C028099,Cc1nc2cc[nH]n2c(=O)c1CC(=O)N(Cc1ccccc1)C(C)c1ccccn1,train,8,0,1,352631 +pos,POS-C028100,Cc1nc2cc[nH]n2c(=O)c1CC(=O)N1CCCC(C(=O)O)C1,train,5,0,1,101011 +pos,POS-C028102,Cc1nc2ccc(-n3c(-c4nonc4N)nc4cnccc43)cc2[nH]1,train,12,0,1,117810 +pos,POS-C028103,Cc1nc2ccc(-n3ncc(C(=O)c4cc5ccccc5[nH]4)c3N)cc2[nH]1,train,7,0,1,275795 +pos,POS-C028104,Cc1nc2ccc(C(=O)N3CCC4(CC3)CC(=O)c3c(cnn3C(C)C)C4)cc2[nH]1,train,8,0,1,492943 +pos,POS-C028107,Cc1nc2ccc(C(=O)O)cc2[nH]1,train,8,0,1,445286 +pos,POS-C028108,Cc1nc2ccc(C(=O)O)cc2n1C,train,6,0,1,325 +pos,POS-C028109,Cc1nc2ccc(C(=O)O)cc2nc1C,train,8,0,1,503964 +pos,POS-C028111,Cc1nc2ccc(C(=O)O)cc2s1,train,8,0,1,444879 +pos,POS-C028113,Cc1nc2ccc(NC(=O)C(C)Oc3ccc4c(c3)OCO4)cc2c(=O)n1-c1ccccc1,train,8,0,1,374152 +pos,POS-C028114,Cc1nc2ccc(NC(=O)C3CC3)cc2c(=O)n1-c1ccc(F)cc1,train,6,0,1,241405 +pos,POS-C028115,Cc1nc2ccc(NC(=O)C3CC4CC4C3)cc2[nH]1,train,6,0,1,458288 +pos,POS-C028117,Cc1nc2ccc(NC(=O)CC3CC4CCC3C4)cc2nc1C,train,13,0,2,261729 +pos,POS-C028118,Cc1nc2ccc(NC(=O)Cc3ccc(F)cc3)cc2s1,train,6,0,1,119214 +pos,POS-C028119,Cc1nc2ccc(NC(=O)Cc3cccc4ccccc34)cc2nc1C,train,8,0,1,330415 +pos,POS-C028120,Cc1nc2ccc(NC(=O)N3C[C@@H](O)C[C@H]3CO)cn2n1,train,8,0,1,508137 +pos,POS-C028122,Cc1nc2ccc(NC(=O)c3cc(N4CCOCC4)ncn3)cc2[nH]1,train,8,0,1,173341 +pos,POS-C028123,Cc1nc2ccc(NC(=O)c3ccc(Cl)cc3)cc2nc1C,train,8,0,1,465771 +pos,POS-C028127,Cc1nc2cccc(C)n2c(=O)c1NC(=O)Cc1ccc(-c2ccccc2)cc1,train,8,0,1,363039 +pos,POS-C028130,Cc1nc2ccccc2c(-c2ccc3c(c2)CCCO3)c1C(OC(C)(C)C)C(=O)O,train,8,0,1,378530 +pos,POS-C028131,Cc1nc2ccccc2c(-c2ccccc2)c1CC(=O)N(C)C1CCN(C)CC1,train,8,0,1,379431 +pos,POS-C028132,Cc1nc2ccccc2c(=O)n1-c1cccc(NC(=O)CC(C)(C)C)c1,train,5,0,1,487471 +pos,POS-C028134,Cc1nc2ccccc2c(=O)n1-n1c(-c2ccccc2)cc(C(F)(F)F)c(C#N)c1=O,train,5,0,1,327914 +pos,POS-C028135,Cc1nc2ccccc2c(=O)n1C(C)C(=O)O,train,8,0,1,24407 +pos,POS-C028136,Cc1nc2ccccc2c(=O)n1CC(=O)O,train,8,0,1,10771 +pos,POS-C028137,Cc1nc2ccccc2c(=O)n1CC1CCN(C(=O)Cc2cccc(C(F)(F)F)c2)CC1,train,8,0,1,365247 +pos,POS-C028138,Cc1nc2ccccc2c(=O)n1CC1CCN(C(=O)c2ccc(N3CCOCC3)cc2)CC1,train,7,0,1,496019 +pos,POS-C028140,Cc1nc2ccccc2c(=O)n1CC1CCN(c2cc(C3CCC3)ncn2)CC1,train,8,0,1,357091 +pos,POS-C028141,Cc1nc2ccccc2c(=O)n1CCC(=O)O,train,8,0,1,24461 +pos,POS-C028142,Cc1nc2ccccc2c(=O)n1CCOC(=O)c1cc2ccccc2o1,train,5,0,1,275532 +pos,POS-C028143,Cc1nc2ccccc2c(C(=O)O)c1C,train,6,0,1,23066 +pos,POS-C028144,Cc1nc2ccccc2c(C)c1C(=O)O,train,8,0,1,23077 +pos,POS-C028145,Cc1nc2ccccc2c2nc(NC(=O)c3cnsn3)nn12,train,1,0,1,55000 +pos,POS-C028147,Cc1nc2ccccc2cc1C(=O)Nc1ccc(C(F)(F)F)cc1,train,8,0,1,198928 +pos,POS-C028148,Cc1nc2ccccc2cc1C(=O)O,train,8,0,1,448765 +pos,POS-C028149,Cc1nc2ccccc2n(CC(=O)c2ccc(Cl)cc2)c1=O,train,5,0,1,157334 +pos,POS-C028150,Cc1nc2ccccc2n(Cc2c(Cl)cccc2Cl)c1=O,train,8,0,1,460761 +pos,POS-C028151,Cc1nc2ccccc2n1C(C(=O)O)C(C)C,train,8,0,1,45429 +pos,POS-C028152,Cc1nc2ccccc2n1C1CCN(C(=O)CCCc2ccccc2)C1,train,8,0,1,339307 +pos,POS-C028156,Cc1nc2ccccc2n1C1CN(C(=O)Cc2cccnc2)C1,train,8,0,1,211456 +pos,POS-C028157,Cc1nc2ccccc2n1C1CN(C(=O)NCC2CCCO2)C1,train,7,0,1,187998 +pos,POS-C028158,Cc1nc2ccccc2n1C1CN(C2CCN(CC(F)(F)F)C2=O)C1,train,8,0,1,174491 +pos,POS-C028159,Cc1nc2ccccc2n1C1CN(C2Cc3ccccc3C2)C1,train,8,0,1,284767 +pos,POS-C028160,Cc1nc2ccccc2n1C1CN(Cc2ccc(OC(F)F)cc2)C1,train,8,0,1,478739 +pos,POS-C028161,Cc1nc2ccccc2n1C1CN(Cc2ccc3c(c2)CCO3)C1,train,8,0,1,538939 +pos,POS-C028162,Cc1nc2ccccc2n1C1CN(c2cc(=O)n(C)c(=O)[nH]2)C1,train,8,0,1,131877 +pos,POS-C028165,Cc1nc2ccccc2n1C1CN(c2ccc3nncn3n2)C1,train,8,0,1,124911 +pos,POS-C028167,Cc1nc2ccccc2n1C1CN(c2nc3c(cc2C#N)CCCC3)C1,train,8,0,1,311580 +pos,POS-C028168,Cc1nc2ccccc2n1C1CN(c2nc3cccnc3n2C)C1,train,8,0,1,211930 +pos,POS-C028169,Cc1nc2ccccc2n1C1CN(c2nc3cnccc3s2)C1,train,8,0,1,162907 +pos,POS-C028170,Cc1nc2ccccc2n1C1CN(c2ncc(Cl)cc2Cl)C1,train,8,0,1,119791 +pos,POS-C028173,Cc1nc2ccccc2n1CC(=O)NCCCN1CCOCC1,train,8,0,1,471056 +pos,POS-C028174,Cc1nc2ccccc2n1CC(O)COc1ccc2c(c1)CCC2,train,8,0,1,287061 +pos,POS-C028175,Cc1nc2ccccc2n1CCNC(=O)N1CCC(N2CCNC2=O)CC1,train,8,0,1,269539 +pos,POS-C028178,Cc1nc2ccccc2n1Cc1noc(C2(C)CC2)n1,train,7,0,1,93988 +pos,POS-C028182,Cc1nc2ccccc2nc1N1CC2CN(c3ccccc3)CC2C1,train,10,0,1,313395 +pos,POS-C028184,Cc1nc2ccccc2nc1N1CCCC(NS(=O)(=O)C2CC2)C1,train,16,0,1,188208 +pos,POS-C028185,Cc1nc2ccccc2nc1N1CCN(c2ccc(C3CC3)nn2)CC1,train,8,0,1,288013 +pos,POS-C028186,Cc1nc2ccccc2nc1N1CCN(c2ncnc3c2CCC3)CC1,train,8,0,1,288005 +pos,POS-C028187,Cc1nc2ccccc2nc1N1CCOC(C(=O)NC2CC2)C1,train,8,0,1,181164 +pos,POS-C028188,Cc1nc2ccccc2nc1N=Nc1ccccc1,train,5,0,1,84280 +pos,POS-C028189,Cc1nc2ccccc2nc1OCC(=O)c1ccc(Cl)c(Cl)c1,train,5,0,1,156357 +pos,POS-C028190,Cc1nc2ccccc2nc1SCC(=O)NCc1ccccc1,train,5,0,1,207816 +pos,POS-C028191,Cc1nc2ccccn2c(=O)c1Cc1nnc(SCc2cc(=O)c3cccc(C)c3[nH]2)n1C,train,5,0,1,364132 +pos,POS-C028192,Cc1nc2ccccn2c(=O)c1NC(=O)C(C)Oc1ccccc1F,train,8,0,1,472229 +pos,POS-C028194,Cc1nc2ccccn2c1-c1n[nH]c(=S)n1-c1ccccc1,train,6,0,1,119576 +pos,POS-C028196,Cc1nc2ccccn2c1-c1nnc2sc(C(C)(C)C)nn12,train,6,0,1,458029 +pos,POS-C028198,Cc1nc2ccccn2c1C(=O)N1CCC(N2c3ccccc3N(C)S2(=O)=O)CC1,train,8,0,1,316174 +pos,POS-C028200,Cc1nc2ccccn2c1C(=O)NCc1cncc(-c2cccs2)c1,train,6,0,1,532861 +pos,POS-C028204,Cc1nc2ccnn2c(C)c1C(=O)O,train,8,0,1,446256 +pos,POS-C028206,Cc1nc2ccnn2c(C)c1CCC(=O)O,train,8,0,1,14413 +pos,POS-C028208,Cc1nc2n(c(=O)c1C)C(CC(=O)N1CCC(COc3ccncc3Cl)CC1)CS2,train,5,0,1,542704 +pos,POS-C028209,Cc1nc2n(c(=O)c1C)C(CC(=O)N1CCN(C)CC1)CS2,train,5,0,1,111063 +pos,POS-C028210,Cc1nc2n(c(=O)c1C)C(CC(=O)NCc1ccccn1)CS2,train,8,0,1,135581 +pos,POS-C028211,Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2,train,16,0,1,356767 +pos,POS-C028212,Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2O,train,15,0,1,492708 +pos,POS-C028213,Cc1nc2n(n1)CC(C(=O)Nc1ccccc1N(C)C)CC2,train,8,0,1,146275 +pos,POS-C028214,Cc1nc2n(n1)CC(C(=O)O)CC2,train,8,0,1,435367 +pos,POS-C028216,Cc1nc2n(n1)CC(NC(=O)Cc1ccc(F)cc1)CC2,train,8,0,1,95789 +pos,POS-C028219,Cc1nc2n(n1)CC(NC(=O)Nc1cccc(OCC(C)C)c1)CC2,train,8,0,1,233741 +pos,POS-C028220,Cc1nc2n(n1)CCCC2NC(=O)C(C)N1CCc2ccccc2C1,train,8,0,1,267547 +pos,POS-C028221,Cc1nc2n(n1)CCN(C(=O)NC1CCCOc3cc(F)ccc31)C2,train,8,0,1,179509 +pos,POS-C028222,Cc1nc2n(n1)CCN(C(=O)NCc1ccc(C(C)(C)O)cc1)C2,train,5,0,1,191156 +pos,POS-C028224,Cc1nc2nc(N3CCC(O)CC3)ccc2c(C)c1Br,train,5,0,1,458563 +pos,POS-C028225,Cc1nc2nc(NC(=O)c3ccccc3F)[nH]n2c(=O)c1C,train,13,0,2,57906 +pos,POS-C028226,Cc1nc2nc(NC3CN(c4cnccn4)C3)ccc2c(C)c1Br,train,5,0,1,165982 +pos,POS-C028228,Cc1nc2nccc(C(=O)N3CCc4ccccc4[C@@H]3c3ccccc3)c2[nH]1,train,8,0,1,349327 +pos,POS-C028232,Cc1nc2ncnn2c(C)c1CCC(=O)N1CC(C)(C)C1c1ccccc1,train,8,0,1,320447 +pos,POS-C028233,Cc1nc2ncnn2c(N2CC(n3nc(-c4ccncc4)ccc3=O)C2)c1C,train,5,0,1,247602 +pos,POS-C028235,Cc1nc2ncnn2c(N2CCC(COc3ccc(F)cn3)C2)c1C,train,8,0,1,175101 +pos,POS-C028236,Cc1nc2ncnn2c(N2CCC(N3CCC(O)C3)CC2)c1C,train,8,0,1,521273 +pos,POS-C028237,Cc1nc2ncnn2c(N2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)c1C,train,5,0,1,166493 +pos,POS-C028239,Cc1nc2ncnn2cc1C(=O)O,train,5,0,1,432915 +pos,POS-C028240,Cc1nc2oc(-c3ccccc3)nc2cc1NC(=O)c1ccoc1,train,12,0,2,199231 +pos,POS-C028242,Cc1nc2sc(-c3ccccc3)cc2c(=O)n1/N=C/N(C)C,train,8,0,1,128832 +pos,POS-C028243,Cc1nc2sc(C(=O)c3ccc4c(c3)OCO4)c(N)c2c(C)c1C,train,5,0,1,204294 +pos,POS-C028244,Cc1nc2sc(C(c3ccccc3Cl)N3CCCC3)c(O)n2n1,train,5,0,1,462262 +pos,POS-C028245,Cc1nc2sc(C(c3cccs3)N3CCN(C)CC3)c(O)n2n1,train,13,0,2,104387 +pos,POS-C028246,Cc1nc2sc(C)c(C)n2c(=O)c1NC(=O)C1CCCO1,train,16,0,2,69153 +pos,POS-C028247,Cc1nc2sc(C)c(C)n2c(=O)c1NC(=O)c1c(F)cccc1Cl,train,8,0,1,118440 +pos,POS-C028248,Cc1nc2sc(C)c(C)n2c(=O)c1NC(=O)c1ccccn1,train,4,0,1,88377 +pos,POS-C028250,Cc1nc2scc(-c3cccc(NC(=O)COc4ccc(F)cc4F)c3)n2c(=O)c1C,train,6,0,1,328562 +pos,POS-C028252,Cc1nc2scc(C)n2c(=O)c1NC(=O)Cc1ccc(F)cc1,train,8,0,1,120749 +pos,POS-C028253,Cc1nc2scc(C)n2c(=O)c1NC(=O)c1ccc(Cl)cc1,train,5,0,1,456019 +pos,POS-C028256,Cc1nc2sccn2c1C(=O)N/N=C/c1ccc(C(C)C)cc1,train,8,0,1,172816 +pos,POS-C028257,Cc1nc2sccn2c1C(=O)O,train,7,0,1,432883 +pos,POS-C028258,Cc1nc2sccn2c1CNC1CCOCC1,train,8,0,1,30556 +pos,POS-C028260,Cc1ncc(-c2ccc(NS(=O)(=O)c3ccccc3C)cc2)o1,train,8,0,1,466498 +pos,POS-C028262,Cc1ncc(-c2csc(N=C(N)N)n2)[nH]1,train,8,0,1,435209 +pos,POS-C028263,Cc1ncc(C(=O)N2CCC(Cc3ccccc3)C2)c(C)n1,train,8,0,1,220735 +pos,POS-C028264,Cc1ncc(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)[nH]1,train,8,0,1,130360 +pos,POS-C028265,Cc1ncc(C(=O)N2CCc3occc3C2C(=O)O)[nH]1,train,5,0,1,40526 +pos,POS-C028266,Cc1ncc(C(=O)NC2(CC(N)=O)CCC2)c(C)n1,train,8,0,1,49230 +pos,POS-C028267,Cc1ncc(C(=O)NC2(c3cccc(F)c3)CCOCC2)[nH]1,train,10,0,1,134176 +pos,POS-C028268,Cc1ncc(C(=O)NC2CCCN(CC(F)(F)F)C2)c(C)n1,train,8,0,1,73115 +pos,POS-C028272,Cc1ncc(C(=O)Nc2ccc(Cn3cncn3)cc2)c(C2CC2)n1,train,5,0,1,211980 +pos,POS-C028275,Cc1ncc(C(=O)O)n1C,train,8,0,1,430527 +pos,POS-C028276,Cc1ncc(C(=O)Oc2ccc(-c3ncn(C)n3)cc2)c(C(C)C)n1,train,8,0,1,214956 +pos,POS-C028279,Cc1ncc(CC(=O)O)s1,train,7,0,1,430207 +pos,POS-C028281,Cc1ncc(CN(C)C(C(=O)O)c2ccccc2F)s1,train,5,0,1,63768 +pos,POS-C028282,Cc1ncc(CN2CC=C(c3ccccc3)CC2)c(N)n1,train,8,0,1,180661 +pos,POS-C028283,Cc1ncc(CNC(=O)N(CCCl)N=O)c(N)n1,train,10,0,1,441588 +pos,POS-C028284,Cc1ncc(CNC(=O)NC(C)c2cnn(C)c2C)s1,train,5,0,1,50634 +pos,POS-C028286,Cc1ncc(CNc2ccc(Cl)cc2C(=O)N2CCCC2)s1,train,8,0,1,133428 +pos,POS-C028287,Cc1ncc(CO)c(/C=N/NC(=O)c2ccncc2)c1O,train,8,0,1,62077 +pos,POS-C028288,Cc1ncc(CO)c(C(=O)O)c1O,train,5,0,1,439276 +pos,POS-C028290,Cc1ncc(CO)c(CN)c1O,train,5,0,1,558655 +pos,POS-C028291,Cc1ncc(CO)c(CO)c1O,train,18,0,1,435638 +pos,POS-C028293,Cc1ncc(COP(=O)(O)O)c(C=O)c1O,train,5,0,1,435217 +pos,POS-C028294,Cc1ncc(COP(=O)(O)O)c(CN(CCN(CC(=O)O)Cc2c(COP(=O)(O)O)cnc(C)c2O)CC(=O)O)c1O,train,5,0,1,546505 +pos,POS-C028296,Cc1ncc(Cl)cc1NCc1ccc(C(=O)NC(CC2CCCC2)C(=O)NC2CC2)s1,train,16,0,2,358525 +pos,POS-C028298,Cc1ncc(NC(=O)C(=O)N[C@H]2C[C@H]3CC(CO)C[C@H]32)s1,train,8,0,1,73699 +pos,POS-C028301,Cc1ncc(NC(=O)NC2c3ccccc3-c3ccccc32)c(-c2ccccc2)n1,train,5,0,1,373684 +pos,POS-C028302,Cc1ncc(NC(=O)N[C@H]2CCC[C@H]2Oc2cnn(C)c2)cn1,train,8,0,1,107261 +pos,POS-C028304,Cc1ncc(NC(=O)c2ccc3nc(C(C)(C)C)cn3n2)s1,train,5,0,1,97536 +pos,POS-C028305,Cc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cnc(OC2CCOCC2)c(N2CCOCC2)c1,train,6,0,1,398581 +pos,POS-C028306,Cc1ncc(NS(=O)(=O)c2ccc3c(c2)CCCC(=O)N3)c(C2CC2)n1,train,8,0,1,219266 +pos,POS-C028308,Cc1ncc(S(=O)(=O)N(C)CC(=O)O)s1,train,5,0,1,431217 +pos,POS-C028309,Cc1ncc(S(=O)(=O)N2CCC(O)(C(C)(C)C(=O)O)CC2)s1,train,5,0,1,51304 +pos,POS-C028310,Cc1ncc(S(=O)(=O)NCc2nncn2C)cc1C(=O)O,train,5,0,1,14568 +pos,POS-C028312,Cc1ncc([N+](=O)[O-])n1C,train,16,0,1,427750 +pos,POS-C028313,Cc1ncc([N+](=O)[O-])n1CC(C)O,train,10,0,1,431372 +pos,POS-C028314,Cc1ncc([N+](=O)[O-])n1CC(O)CCl,train,8,0,1,431186 +pos,POS-C028315,Cc1ncc([N+](=O)[O-])n1CC(O)CN1CCOCC1,train,13,0,1,18574 +pos,POS-C028316,Cc1ncc([N+](=O)[O-])n1CCO,train,10,0,1,431046 +pos,POS-C028317,Cc1ncc([N+](=O)[O-])n1CCOC(=O)NC(Nc1ncccn1)C(Cl)(Cl)Cl,train,5,0,1,41192 +pos,POS-C028318,Cc1ncc([N+](=O)[O-])n1CCOC(=O)c1ccccc1,train,13,0,1,40531 +pos,POS-C028320,Cc1ncc([N+](=O)[O-])n1C[C@@H](CN1CCOCC1)OP(=O)(O)O,train,12,0,1,18769 +pos,POS-C028321,Cc1ncc([N+](=O)[O-])n1C[C@H](O)CCl,train,13,0,1,431169 +pos,POS-C028322,Cc1ncc([N+](=O)[O-])n1C[C@H](O)CN1CCOCC1,train,13,0,1,18579 +pos,POS-C028323,Cc1ncc2c(n1)CCC(NS(=O)(=O)c1cccc(C(=O)O)c1)C2,train,5,0,1,131354 +pos,POS-C028324,Cc1ncc2c(n1)CCCC2NC(=O)Cc1ccco1,train,7,0,1,96281 +pos,POS-C028326,Cc1ncc2ccc(C(=O)O)cn12,train,8,0,1,445278 +pos,POS-C028328,Cc1nccc(C(=O)N2CCN3CCCCC3C2)n1,train,5,0,1,75656 +pos,POS-C028332,Cc1nccc(CNC(=O)N2CCCCCC2c2ccncc2)n1,train,8,0,1,228980 +pos,POS-C028335,Cc1nccc(N2CCN(C(=O)NC3CCCN(c4ccccc4)C3)CC2)n1,train,8,0,1,324461 +pos,POS-C028336,Cc1nccc(N2CCN(C(=O)[C@H]3CCCC(=O)N3)CC2)n1,train,8,0,1,109083 +pos,POS-C028337,Cc1nccc(N2CCN(C(=O)c3cncn3C)CC2)n1,train,8,0,1,72551 +pos,POS-C028339,Cc1nccc(N2CCN(Cc3nc4ccccc4[nH]3)CC2)n1,train,8,0,1,181499 +pos,POS-C028340,Cc1nccc(N2CCN(c3cc(-c4ccccc4)ncn3)CC2)n1,train,8,0,1,254366 +pos,POS-C028341,Cc1nccc(N2CCNCC2)n1,train,8,0,1,442543 +pos,POS-C028342,Cc1nccc(NC(=O)N2CCC(c3cnn(C)c3)CC2)n1,train,8,0,1,107186 +pos,POS-C028344,Cc1nccc(NC(=O)N2CCCC(O)(C(F)(F)F)CC2)n1,train,8,0,1,46704 +pos,POS-C028345,Cc1nccc(NC(=O)N2CCCN(CC(F)(F)F)CC2)n1,train,8,0,1,48629 +pos,POS-C028347,Cc1nccc(NC2CCN(C(=O)C(C)C)CC2)n1,train,8,0,1,78005 +pos,POS-C028348,Cc1nccc(NC2CCN(c3ccc(Cl)cc3)C2)n1,train,8,0,1,95229 +pos,POS-C028349,Cc1nccc(NCc2nnc3ccc(N4CCCC4)nn23)n1,train,16,0,1,101449 +pos,POS-C028351,Cc1nccc(N[C@@H]2COCC[C@@H]2NC(=O)c2cc(C)on2)n1,train,7,0,1,104013 +pos,POS-C028352,Cc1nccc(N[C@@H]2COCC[C@@H]2NC(=O)c2ccc(Cl)cc2)n1,train,5,0,1,174217 +pos,POS-C028353,Cc1nccc(OC2CCCN(C(=O)Cc3ccsc3)C2)n1,train,5,0,1,138087 +pos,POS-C028355,Cc1nccc(OC2CCN(C(=O)CCC(=O)c3ccccc3)C2)n1,train,8,0,1,256415 +pos,POS-C028358,Cc1nccc(OC2CCN(C(=O)Nc3ccc4c(c3)OCO4)C2)n1,train,8,0,1,172751 +pos,POS-C028359,Cc1nccc(OC2CCN(C(=O)c3c(F)cccc3Cl)C2)n1,train,8,0,1,122453 +pos,POS-C028365,Cc1ncccc1C(=O)NCC(=O)NC1CCCCC1,train,8,0,1,108238 +pos,POS-C028366,Cc1ncccc1C(=O)NCC1CCN(S(C)(=O)=O)CC1,train,8,0,1,76869 +pos,POS-C028367,Cc1ncccc1CC(=O)O,train,8,0,1,438853 +pos,POS-C028368,Cc1ncccc1CNC(=O)N1CCC(N2CCCNC2=O)CC1,train,8,0,1,194973 +pos,POS-C028370,Cc1nccn1-c1cc(C(=O)O)c2ccccc2n1,train,7,0,1,56630 +pos,POS-C028372,Cc1nccn1-c1cc(N2CCN(CCc3ccccc3)CC2)ncn1,train,6,0,1,293485 +pos,POS-C028373,Cc1nccn1-c1cc(NC(c2ccccc2)c2ccccc2)ncn1,train,6,0,1,486103 +pos,POS-C028374,Cc1nccn1-c1cc(NCCNC(=O)c2ccco2)ncn1,train,8,0,1,457976 +pos,POS-C028376,Cc1nccn1-c1cc(NCc2ccnc(N3CCCC3)c2)ncn1,train,6,0,1,222484 +pos,POS-C028377,Cc1nccn1-c1cc(Nc2ccc(OC(F)F)cc2)ncn1,train,15,0,2,85528 +pos,POS-C028379,Cc1nccn1-c1ccc(CNC(=O)c2cccnc2)cn1,train,7,0,1,124660 +pos,POS-C028380,Cc1nccn1-c1ccc(F)cc1CNC(=O)N1CCCC1,train,8,0,1,137466 +pos,POS-C028381,Cc1nccn1-c1ccc(N2CCN(S(C)(=O)=O)CC2)nn1,train,6,0,1,452415 +pos,POS-C028386,Cc1nccn1CC1CCCN1C(=O)CC1(CN)CCCCC1,train,5,0,1,237790 +pos,POS-C028387,Cc1nccn1CC1CCCN1C(=O)c1ccc2c(c1)ncn2C,train,8,0,1,221923 +pos,POS-C028388,Cc1nccn1CC1CCN(C(=O)Nc2cccs2)CC1,train,8,0,1,107120 +pos,POS-C028391,Cc1nccn1CC1CN(C(=O)CCc2ccccc2F)C1,train,8,0,1,179220 +pos,POS-C028392,Cc1nccn1CC1CN(C(=O)Cc2cccc(C(F)(F)F)c2)C1,train,8,0,1,170786 +pos,POS-C028393,Cc1nccn1CC1CN(C(=O)c2cccc(Oc3ccc(F)cc3)c2)C1,train,8,0,1,308164 +pos,POS-C028394,Cc1nccn1CC1CN(C(=O)c2cncc(Br)c2)C1,train,5,0,1,62748 +pos,POS-C028395,Cc1nccn1CC1CN(Cc2ccc(Cl)cc2Cl)C1,train,8,0,1,94922 +pos,POS-C028396,Cc1nccn1CC1CN(Cc2ccc(OC(F)(F)F)cc2)C1,train,8,0,1,133994 +pos,POS-C028397,Cc1nccn1CC1CN(Cc2ccccc2Br)C1,train,8,0,1,98018 +pos,POS-C028398,Cc1nccn1CC1CN(S(=O)(=O)c2cc(F)cc(F)c2)C1,train,8,0,1,63305 +pos,POS-C028401,Cc1nccn1CC1CN(c2ncc(C(F)(F)F)cc2Cl)C1,train,8,0,1,60362 +pos,POS-C028403,Cc1nccn1CC1CN(c2ncnc3ccc(Cl)cc23)C1,train,5,0,1,125820 +pos,POS-C028404,Cc1nccn1CC1CN(c2ncnc3sc4c(c23)CCC4)C1,train,8,0,1,177735 +pos,POS-C028406,Cc1nccn1CCCC(=O)N1CCC(CN2CCCC2)CC1,train,5,0,1,237769 +pos,POS-C028408,Cc1ncn(-c2ccc(NC(=O)c3cc(-c4ccccn4)n[nH]3)cc2)c1C,train,8,0,1,278483 +pos,POS-C028409,Cc1ncn(C)c1C(=O)O,train,8,0,1,430435 +pos,POS-C028410,Cc1ncn(CC(=O)N2CC3CN(c4ncnc5c4ncn5C)CC3C2)c(=O)c1C,train,5,0,1,293741 +pos,POS-C028412,Cc1ncn(CC(=O)NCC2COc3ccccc32)c(=O)c1C,train,8,0,1,175822 +pos,POS-C028413,Cc1ncn(CC(=O)NCCn2nc(C3CC3)ccc2=O)c(=O)c1C,train,8,0,1,525850 +pos,POS-C028414,Cc1ncn(CC(=O)NCc2ccc(-c3cccnc3)nc2)c(=O)c1C,train,8,0,1,250258 +pos,POS-C028417,Cc1ncn(CC2CCN(C(=O)CC3CCCC3)CC2)c(=O)c1C,train,8,0,1,271893 +pos,POS-C028419,Cc1ncnc(C(=O)N2CCC(Cc3ccccc3)CC2)c1C,train,8,0,1,261847 +pos,POS-C028421,Cc1ncnc(C(=O)NCc2ccc(Cl)cc2Cl)c1C,train,5,0,1,58684 +pos,POS-C028422,Cc1ncnc(C(=O)NCc2ccc(N3CCOCC3)nc2)c1C,train,8,0,1,184771 +pos,POS-C028424,Cc1ncnc(C(=O)Nc2ccc(OCc3ccccc3)cc2)c1C,train,8,0,1,280068 +pos,POS-C028425,Cc1ncnc(C(=O)Nc2nc(-c3ccc(F)cc3F)cs2)c1C,train,13,0,2,117292 +pos,POS-C028426,Cc1ncnc(C(=O)Nc2nc(-c3ccccn3)cs2)c1C,train,5,0,1,86292 +pos,POS-C028428,Cc1ncnc(N2C3CCC2CC(n2cc(Cl)cn2)C3)c1C,train,7,0,1,141437 +pos,POS-C028430,Cc1ncnc(N2CC3CN(C(=O)C4CCOCC4)CC3C2)c1C,train,5,0,1,235196 +pos,POS-C028432,Cc1ncnc(N2CC3CN(c4cc(=O)n(C)c(=O)[nH]4)CC3C2)c1C,train,8,0,1,189146 +pos,POS-C028435,Cc1ncnc(N2CCC(Oc3ccncc3Br)C2)c1C,train,9,0,1,458138 +pos,POS-C028437,Cc1ncnc(N2CCN(C(=O)C3(c4ccc(F)cc4)CC3)CC2)c1F,train,8,0,1,251600 +pos,POS-C028438,Cc1ncnc(N2CCN(C(=O)CC3CSc4ncc(C)c(=O)n43)CC2)c1F,train,5,0,1,220717 +pos,POS-C028439,Cc1ncnc(N2CCN(C(=O)COCc3ccccc3)CC2)c1F,train,8,0,1,220654 +pos,POS-C028441,Cc1ncnc(N2CCN(C(=O)COc3cccc4c3OC(C)(C)C4)CC2)c1F,train,8,0,1,319665 +pos,POS-C028443,Cc1ncnc(N2CCN(C(=O)Cn3ccc4ccccc43)CC2)c1F,train,8,0,1,252020 +pos,POS-C028444,Cc1ncnc(N2CCN(C(=O)NC3CCCCC3)CC2)c1F,train,8,0,1,520903 +pos,POS-C028447,Cc1ncnc(N2CCN(C(=O)c3c(F)cccc3F)CC2)c1F,train,8,0,1,123261 +pos,POS-C028448,Cc1ncnc(N2CCN(C(=O)c3cc(C4CC4)[nH]n3)CC2)c1F,train,8,0,1,137582 +pos,POS-C028450,Cc1ncnc(N2CCN(C(=O)c3ccc(=O)n(C)n3)CC2)c1F,train,5,0,1,513711 +pos,POS-C028451,Cc1ncnc(N2CCN(C(=O)c3cnccn3)CC2)c1F,train,8,0,1,63866 +pos,POS-C028453,Cc1ncnc(N2CCN(C(=O)c3onc4c3CCCC4)CC2)c1F,train,5,0,1,179525 +pos,POS-C028454,Cc1ncnc(N2CCN(Cc3c4c(nn3C)CCC4)CC2)c1F,train,8,0,1,189744 +pos,POS-C028455,Cc1ncnc(N2CCN(Cc3nc(C(C)C)no3)CC2)c1F,train,8,0,1,108098 +pos,POS-C028456,Cc1ncnc(N2CCN(S(=O)(=O)c3cnn(C)c3)CC2)c1F,train,5,0,1,46810 +pos,POS-C028459,Cc1ncnc(N2CCN(c3nc4ccccc4[nH]3)CC2)c1F,train,8,0,1,130695 +pos,POS-C028460,Cc1ncnc(N2CCN(c3nc4ccccc4o3)CC2)c1C,train,8,0,1,177019 +pos,POS-C028461,Cc1ncnc(N2CCN(c3ncnc4[nH]ncc34)CC2)c1C,train,5,0,1,101444 +pos,POS-C028462,Cc1ncnc(N2CCN(c3ncnc4c3cnn4C)CC2)c1F,train,5,0,1,95983 +pos,POS-C028463,Cc1ncnc(OCC2CCN(C(=O)C3CCC(=O)NC3)CC2)c1C,train,8,0,1,235402 +pos,POS-C028464,Cc1ncnc(OCC2CCN(C(=O)Cn3cncn3)CC2)c1C,train,13,0,2,149755 +pos,POS-C028466,Cc1ncncc1C(=O)N1CCN(c2ncccc2C(N)=O)CC1,train,5,0,1,136127 +pos,POS-C028467,Cc1ncoc1-c1nnc(SCCCN2C[C@@H]3C[C@]3(c3ccc(C(F)(F)F)cc3F)C2)n1C,train,8,0,1,335656 +pos,POS-C028468,Cc1ncsc1-c1c[nH]cc1C(=O)O,train,8,0,1,445634 +pos,POS-C028469,Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2)cc1,train,13,0,2,137941 +pos,POS-C028470,Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(C#N)CC2)C(C)(C)C)cc1,train,5,0,1,497041 +pos,POS-C028471,Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)c(O)c1,train,8,0,1,388487 +pos,POS-C028472,Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOc2ccc(-c3cc(Nc4ccc(OC(F)(F)F)cc4)ncn3)cc2)C(C)(C)C)cc1,train,8,0,1,421561 +pos,POS-C028474,Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)N2Cc3ccccc3C2=O)cc1,train,8,0,1,402827 +pos,POS-C028475,Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@H](O)CN2C(=O)[C@@H](N)C(C)(C)C)cc1,train,5,0,1,345182 +pos,POS-C028476,Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](N)C(C)(C)C)cc1,train,5,0,1,360155 +pos,POS-C028477,Cc1ncsc1-c1nc2ccccc2n1CC(=O)O,train,6,0,1,506756 +pos,POS-C028480,Cc1ncsc1C(=O)N1CCCC(COc2ncccn2)C1,train,5,0,1,100401 +pos,POS-C028481,Cc1ncsc1C(=O)N1CCCC(Oc2nccnc2N(C)C)C1,train,5,0,1,520264 +pos,POS-C028482,Cc1ncsc1C(=O)N1CCCCC1C(=O)O,train,8,0,1,15881 +pos,POS-C028487,Cc1ncsc1CCC(=O)O,train,8,0,1,434553 +pos,POS-C028488,Cc1ncsc1CCCl,train,10,0,1,501006 +pos,POS-C028489,Cc1ncsc1CCS(=O)(=O)NC(=O)C(C)C(C)(F)F,train,8,0,1,17171 +pos,POS-C028490,Cc1ncsc1CN1CC(Oc2ccnc(C(F)(F)F)c2)C1,train,8,0,1,61056 +pos,POS-C028491,Cc1ncsc1CN1CCC(COc2ccc(F)cn2)C1,train,8,0,1,98901 +pos,POS-C028492,Cc1ncsc1CN1CCCCC1c1nncn1-c1ccccc1,train,13,0,2,222427 +pos,POS-C028493,Cc1ncsc1CNC(=O)C1CCNC(=O)C1,train,8,0,1,16323 +pos,POS-C028494,Cc1nn(-c2cc(C)c3ccccc3n2)c2c1C1C(C2)C1(C)C,train,16,0,2,284745 +pos,POS-C028495,Cc1nn(-c2ccc(Br)cc2)c2c(=O)ccccc12,train,5,0,1,81942 +pos,POS-C028498,Cc1nn(-c2ccc(Cl)cc2)c(NC(=O)C(C)Cc2c(C)nn(C)c2C)c1C,train,8,0,1,321310 +pos,POS-C028499,Cc1nn(-c2ccc(Cl)cc2)cc1C(=O)O,train,8,0,1,20553 +pos,POS-C028501,Cc1nn(-c2ccc(F)cc2)c(C)c1C(=O)N1CC(=O)N(C)C(C)C1,train,8,0,1,220622 +pos,POS-C028502,Cc1nn(-c2ccc(F)cc2)c(C)c1C(=O)O,train,8,0,1,449106 +pos,POS-C028503,Cc1nn(-c2ccc(F)cc2)c(C)c1CC(=O)O,train,8,0,1,40122 +pos,POS-C028504,Cc1nn(-c2ccc(F)cc2)c(C)c1S(=O)(=O)N1CCC(C(=O)N2CCN(C)CC2)CC1,train,8,0,1,344956 +pos,POS-C028505,Cc1nn(-c2ccc(F)cc2)c(C)c1S(=O)(=O)N1CCC(C(=O)Nc2ccccc2F)CC1,train,8,0,1,353253 +pos,POS-C028507,Cc1nn(-c2ccc(F)cc2)cc1CNC(=O)NC1CCN2CCCCC12,train,8,0,1,296338 +pos,POS-C028508,Cc1nn(-c2ccc(F)cc2F)c(C)c1C(=O)O,train,8,0,1,21728 +pos,POS-C028509,Cc1nn(-c2ccc(F)cc2F)c(C)c1CC(=O)O,train,7,0,1,37956 +pos,POS-C028510,Cc1nn(-c2ccc(N3CCN(C(=O)c4ccc(Br)o4)CC3)nn2)c(C)c1C,train,8,0,1,254719 +pos,POS-C028511,Cc1nn(-c2ccc(NS(C)(=O)=O)cc2)c(=O)c2ccccc12,train,8,0,1,516412 +pos,POS-C028513,Cc1nn(-c2ccc3nnc(C)n3n2)c(C)c1CCC(=O)N1CCC(Cc2ccccc2)CC1,train,4,0,1,496063 +pos,POS-C028514,Cc1nn(-c2cccc(C(F)(F)F)c2)c2sc(C(=O)NCC3CNC(=O)O3)cc12,train,5,0,1,201734 +pos,POS-C028516,Cc1nn(-c2cccc(F)c2)c(C(F)F)c1C(=O)O,train,8,0,1,35049 +pos,POS-C028517,Cc1nn(-c2cccc(F)c2)cc1C(=O)O,train,8,0,1,505032 +pos,POS-C028519,Cc1nn(-c2ccccc2)c(C(F)F)c1C(=O)O,train,8,0,1,21720 +pos,POS-C028521,Cc1nn(-c2ccccc2)c(C)c1/C=N/NC(=O)C1CCCCC1,train,8,0,1,264881 +pos,POS-C028523,Cc1nn(-c2ccccc2)c(C)c1C(=O)O,train,8,0,1,24075 +pos,POS-C028524,Cc1nn(-c2ccccc2)c(C)c1CC(=O)NC(C)C,train,8,0,1,145286 +pos,POS-C028525,Cc1nn(-c2ccccc2)c(C)c1CC(=O)O,train,8,0,1,42012 +pos,POS-C028526,Cc1nn(-c2ccccc2)c(C)c1CN1CCN(c2ccccn2)CC1,train,5,0,1,320379 +pos,POS-C028527,Cc1nn(-c2ccccc2)c(C)c1NC(=O)NCC1CCCO1,train,8,0,1,187669 +pos,POS-C028530,Cc1nn(-c2ccccc2)c(C)c1S(=O)(=O)N1CCC(C(=O)NCCc2ccccc2)CC1,train,8,0,1,380042 +pos,POS-C028531,Cc1nn(-c2ccccc2)c2[nH]c(=O)c(C#N)c(-c3cccs3)c12,train,5,0,1,471834 +pos,POS-C028532,Cc1nn(-c2ccccc2)c2[nH]cc(C(=O)NCc3ccco3)c(=O)c12,train,5,0,1,242150 +pos,POS-C028533,Cc1nn(-c2ccccc2)c2c1-c1sc(C(=O)N3CCN(c4ccccn4)CC3)cc1CC2,train,6,0,1,384781 +pos,POS-C028534,Cc1nn(-c2ccccc2)c2nc(C(=O)N3CCC(C4C(=O)Nc5ccccc54)CC3)ccc12,train,8,0,1,391467 +pos,POS-C028536,Cc1nn(-c2ccccc2)c2ncc(C(=O)N3CCOCC34CC4)cc12,train,5,0,1,283034 +pos,POS-C028537,Cc1nn(-c2ccccc2)c2ncc(C(=O)O)cc12,train,8,0,1,56650 +pos,POS-C028540,Cc1nn(-c2ccccc2)c2sc(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc12,train,5,0,1,363196 +pos,POS-C028541,Cc1nn(-c2ccccc2)cc1C(=O)Nc1cnn(C(F)F)c1,train,5,0,1,85509 +pos,POS-C028542,Cc1nn(-c2ccccc2)cc1C(=O)O,train,8,0,1,503846 +pos,POS-C028546,Cc1nn(-c2ccccc2Cl)c(C(F)F)c1C(=O)O,train,8,0,1,506526 +pos,POS-C028547,Cc1nn(-c2ccccc2F)c(C)c1CC(=O)O,train,7,0,1,40138 +pos,POS-C028548,Cc1nn(-c2ccccn2)c(C)c1CC(=O)O,train,8,0,1,25424 +pos,POS-C028549,Cc1nn(-c2ccccn2)c(C)c1CCNC(=O)CCc1ccccc1,train,8,0,1,318164 +pos,POS-C028550,Cc1nn(-c2ccccn2)c(C)c1CCNC(=O)c1ccncc1,train,8,0,1,214620 +pos,POS-C028551,Cc1nn(-c2ccccn2)c(C)c1CNCC1CCCO1,train,5,0,1,148798 +pos,POS-C028553,Cc1nn(-c2nc(=O)c(C)c(C)[nH]2)c(C)c1CCC(=O)NCc1c(F)cccc1F,train,8,0,1,315204 +pos,POS-C028554,Cc1nn(-c2nc(CC(=O)Nc3nc(-c4ccccc4)cs3)cs2)c(C)c1Cl,train,5,0,1,241016 +pos,POS-C028556,Cc1nn(-c2ncccc2CO)cc1CN1CCC2(CC1)OCC(F)(F)c1cc(Cl)sc12,train,8,0,1,490046 +pos,POS-C028558,Cc1nn(-c2ncnc3nc[nH]c23)c2c1C(c1ccc(F)cc1Cl)CC(=O)N2,train,6,0,1,198750 +pos,POS-C028559,Cc1nn(-c2ncnc3sc4c(c23)CCCCC4)c(N)c1C#N,train,5,0,1,128968 +pos,POS-C028560,Cc1nn(C(=O)c2cccnc2)c(C)c1Sc1ccc(Br)cc1,train,5,0,1,158477 +pos,POS-C028561,Cc1nn(C(=O)c2nn(C)cc2Cl)c(C)c1Br,train,5,0,1,446667 +pos,POS-C028562,Cc1nn(C(C)(C)C)c(C)c1C(=O)O,train,8,0,1,503195 +pos,POS-C028563,Cc1nn(C(C)(C)C)c2nc(C(C)C)cc(C(=O)Nc3ccc4c(c3)OCC(=O)N4C)c12,train,7,0,1,369578 +pos,POS-C028564,Cc1nn(C(C)(C)C)cc1C(=O)O,train,9,0,1,442366 +pos,POS-C028565,Cc1nn(C(C)C(=O)O)c(C)c1Cl,train,8,0,1,435237 +pos,POS-C028566,Cc1nn(C(C)C(=O)O)cc1Cl,train,8,0,1,434140 +pos,POS-C028567,Cc1nn(C(C)C)c(C)c1CC(=O)O,train,8,0,1,503161 +pos,POS-C028569,Cc1nn(C(C)C)c(C)c1S(=O)(=O)N1CC2(CCOCC2)C1C1CC1,train,8,0,1,237383 +pos,POS-C028571,Cc1nn(C(C)C)c(C)c1S(=O)(=O)NCC(OCCO)c1cccs1,train,5,0,1,153658 +pos,POS-C028572,Cc1nn(C(C)C)cc1C(=O)O,train,8,0,1,558467 +pos,POS-C028574,Cc1nn(C(C)CC(=O)O)c(C)c1C,train,8,0,1,503208 +pos,POS-C028575,Cc1nn(C(C)c2ccccc2)c2c1C(c1ccccc1)SCC(=O)N2,train,5,0,1,311490 +pos,POS-C028578,Cc1nn(C(F)F)c(C)c1CC(=O)O,train,8,0,1,501471 +pos,POS-C028579,Cc1nn(C)c(-n2cccn2)c1C(=O)N[C@@H]1CCC[C@H]1N(C)C,train,8,0,1,521213 +pos,POS-C028580,Cc1nn(C)c(-n2cccn2)c1C(=O)O,train,8,0,1,439614 +pos,POS-C028582,Cc1nn(C)c(-n2cncn2)c1C(=O)O,train,8,0,1,438826 +pos,POS-C028583,Cc1nn(C)c(=O)c(C(=O)N2CC(C)SC(C)C2)c1C,train,8,0,1,511304 +pos,POS-C028585,Cc1nn(C)c(=O)c(C(=O)N2CCc3cccc(F)c32)c1C,train,8,0,1,126436 +pos,POS-C028588,Cc1nn(C)c(C(=O)N/N=C/c2cccc3ccccc23)c1Cl,train,5,0,1,161388 +pos,POS-C028589,Cc1nn(C)c(C(=O)N/N=C/c2cccnc2)c1Br,train,5,0,1,449197 +pos,POS-C028590,Cc1nn(C)c(C(=O)NCc2cnn(C)c2)c1Br,train,5,0,1,504518 +pos,POS-C028593,Cc1nn(C)c(C(=O)NNC(=S)NCc2ccccc2)c1Cl,train,5,0,1,65477 +pos,POS-C028595,Cc1nn(C)c(C)c1-c1cc(C(=O)N2CCOC(c3ccccc3)C2)[nH]n1,train,8,0,1,290447 +pos,POS-C028596,Cc1nn(C)c(C)c1-c1cc(C(=O)NCC(F)(F)F)[nH]n1,train,8,0,1,26468 +pos,POS-C028597,Cc1nn(C)c(C)c1-c1cc(C(=O)NCCn2cccc2)[nH]n1,train,10,0,2,463293 +pos,POS-C028598,Cc1nn(C)c(C)c1/C=N/NC(=O)c1nc2nc(-c3ccc(Cl)cc3)cc(C)n2n1,train,5,0,1,279341 +pos,POS-C028599,Cc1nn(C)c(C)c1C(=O)N(CCC(=O)O)Cc1ccc(F)c(F)c1,train,8,0,1,174315 +pos,POS-C028600,Cc1nn(C)c(C)c1C(=O)N1CC(n2cnc3ccccc32)C1,train,5,0,1,177035 +pos,POS-C028602,Cc1nn(C)c(C)c1C(=O)N1CCOc2ccccc2C1C(=O)O,train,5,0,1,176277 +pos,POS-C028603,Cc1nn(C)c(C)c1C(=O)N1CCSC(c2cccs2)CC1,train,8,0,1,146208 +pos,POS-C028604,Cc1nn(C)c(C)c1C(=O)NC(C(=O)O)c1ccccc1F,train,8,0,1,92884 +pos,POS-C028605,Cc1nn(C)c(C)c1C(=O)NC(CC(=O)O)c1cccc(Cl)c1,train,5,0,1,462437 +pos,POS-C028609,Cc1nn(C)c(C)c1C(=O)NCC1(N2CCOCC2)CCC1,train,8,0,1,465202 +pos,POS-C028610,Cc1nn(C)c(C)c1C(=O)NCC1(c2ccsc2)CCOCC1,train,5,0,1,189901 +pos,POS-C028612,Cc1nn(C)c(C)c1C(=O)NCCc1nc(C(=O)O)cs1,train,5,0,1,46059 +pos,POS-C028613,Cc1nn(C)c(C)c1C(=O)NCc1ccc(-c2ccoc2)nc1,train,16,0,2,172059 +pos,POS-C028614,Cc1nn(C)c(C)c1C(=O)NCc1cccc(N(C)C)n1,train,13,0,1,109005 +pos,POS-C028615,Cc1nn(C)c(C)c1C(=O)NCc1cncc(-c2cccs2)c1,train,8,0,1,172909 +pos,POS-C028617,Cc1nn(C)c(C)c1C(=O)Nc1ccc(C(=O)NCC(=O)O)cc1,train,5,0,1,135997 +pos,POS-C028620,Cc1nn(C)c(C)c1C(=O)O,train,5,0,1,557980 +pos,POS-C028621,Cc1nn(C)c(C)c1C(C)C(=O)N1CCS(=O)(=O)CC1,train,8,0,1,52062 +pos,POS-C028622,Cc1nn(C)c(C)c1C(C)C(=O)NCc1cccnc1,train,8,0,1,514491 +pos,POS-C028623,Cc1nn(C)c(C)c1C(C)C(=O)O,train,8,0,1,442351 +pos,POS-C028627,Cc1nn(C)c(C)c1CC(C)c1nc(-c2cnccn2)no1,train,8,0,1,101327 +pos,POS-C028628,Cc1nn(C)c(C)c1CCC(=O)N1CCCC1C(=O)O,train,8,0,1,76801 +pos,POS-C028629,Cc1nn(C)c(C)c1CCC(=O)NCc1ccc(-n2ccnc2)nc1,train,8,0,1,226190 +pos,POS-C028630,Cc1nn(C)c(C)c1CCCN(C)C(=O)COc1ccc(NC(=O)C2CC2)cn1,train,8,0,1,325402 +pos,POS-C028631,Cc1nn(C)c(C)c1CN(C(=O)c1ccc(OCC(C)C)cc1)c1ccccc1,train,8,0,1,549541 +pos,POS-C028632,Cc1nn(C)c(C)c1CN(C)S(=O)(=O)c1cccc2cccnc12,train,5,0,1,524943 +pos,POS-C028635,Cc1nn(C)c(C)c1CNS(=O)(=O)c1ccnn1C,train,8,0,1,18144 +pos,POS-C028637,Cc1nn(C)c(C)c1NC(=O)NCc1cccnc1,train,8,0,1,47360 +pos,POS-C028638,Cc1nn(C)c(C)c1NS(=O)(=O)c1cn(C)c(C)n1,train,8,0,1,18128 +pos,POS-C028641,Cc1nn(C)c(C)c1S(=O)(=O)N(C)CC(=O)O,train,5,0,1,442730 +pos,POS-C028645,Cc1nn(C)c(C)c1S(=O)(=O)N1CC(Cn2ccnc2)C1,train,13,0,1,50571 +pos,POS-C028646,Cc1nn(C)c(C)c1S(=O)(=O)N1CC(n2nc(-c3ccccc3)ccc2=O)C1,train,8,0,1,257400 +pos,POS-C028647,Cc1nn(C)c(C)c1S(=O)(=O)N1CC2(CC(c3ccccc3)C2)C1,train,8,0,1,227861 +pos,POS-C028649,Cc1nn(C)c(C)c1S(=O)(=O)N1CCC(COc2ccc3nnc(C4CC4)n3n2)C1,train,8,0,1,267912 +pos,POS-C028651,Cc1nn(C)c(C)c1S(=O)(=O)N1CCC(Oc2ccccn2)C1,train,8,0,1,106776 +pos,POS-C028652,Cc1nn(C)c(C)c1S(=O)(=O)N1CCC(c2ccc(O)cc2)CC1,train,5,0,1,190340 +pos,POS-C028653,Cc1nn(C)c(C)c1S(=O)(=O)N1CCC(c2ccsc2)CC1,train,8,0,1,108527 +pos,POS-C028655,Cc1nn(C)c(C)c1S(=O)(=O)N1CCCc2cc(F)c(F)cc21,train,8,0,1,95470 +pos,POS-C028658,Cc1nn(C)c(C)c1S(=O)(=O)NCC(C)(O)c1cccs1,train,5,0,1,50367 +pos,POS-C028662,Cc1nn(C)c(NC(=O)NCc2cc(F)c(F)c(F)c2)c1-c1ccccc1,train,8,0,1,532968 +pos,POS-C028663,Cc1nn(C)c2[nH]c(=O)c(CCC(=O)NCC(=O)N3CCCCC3)c(C)c12,train,8,0,1,536530 +pos,POS-C028665,Cc1nn(C)c2nc(-c3ccccc3)cc(C(=O)N3CCOC4(CCc5ccccc54)C3)c12,train,6,0,1,496713 +pos,POS-C028666,Cc1nn(C)c2nc(-c3ccccc3)cc(C(=O)N3CCn4c(nnc4C(F)F)C3)c12,train,8,0,1,306615 +pos,POS-C028667,Cc1nn(C)c2nc(-c3cccs3)cc(C(=O)NCc3ccccc3Cn3cncn3)c12,train,8,0,1,350340 +pos,POS-C028668,Cc1nn(C)c2nc(C(=O)O)ccc12,train,8,0,1,446377 +pos,POS-C028670,Cc1nn(C)c2nc(N3CCC(O)CC3)cc(Cl)c12,train,6,0,1,508043 +pos,POS-C028671,Cc1nn(C)c2nc(NCC3CCC3)c(C#N)cc12,train,8,0,1,69598 +pos,POS-C028672,Cc1nn(C)c2nc(NNC(=O)Nc3cc(Cl)nc(Cl)c3)cc(C(C)C)c12,train,5,0,1,173872 +pos,POS-C028673,Cc1nn(C)c2ncc(C(=O)N3CCCC(CC(=O)O)C3)cc12,train,8,0,1,143663 +pos,POS-C028674,Cc1nn(C)c2ncc(C(=O)Nc3cc(C(C)C)[nH]n3)cc12,train,8,0,1,101335 +pos,POS-C028675,Cc1nn(C)c2ncc(C(=O)O)cc12,train,8,0,1,446338 +pos,POS-C028676,Cc1nn(C)c2ncc(NC(=O)N3CCOC4(CCOC4)C3)cc12,train,8,0,1,146757 +pos,POS-C028678,Cc1nn(C)c2ncc(NC(=O)[C@H]3CC3(C)C)cc12,train,8,0,1,71989 +pos,POS-C028684,Cc1nn(C)cc1/C=N/NC(=O)c1cc(Cl)ccc1Cl,train,5,0,1,451172 +pos,POS-C028686,Cc1nn(C)cc1/C=N/NC(=O)c1csc2c1CCCC2,train,7,0,1,101273 +pos,POS-C028687,Cc1nn(C)cc1C(=O)NCCc1nc(-c2ccc(Cl)cc2)n[nH]1,train,5,0,1,129952 +pos,POS-C028689,Cc1nn(C)cc1C(=O)O,train,8,0,1,430458 +pos,POS-C028690,Cc1nn(C)cc1C(C)NS(=O)(=O)N1CCOCC1,train,8,0,1,504754 +pos,POS-C028691,Cc1nn(C)cc1CC(=O)Nc1cn(C)nc1-c1ccco1,train,8,0,1,97349 +pos,POS-C028692,Cc1nn(C)cc1CC(=O)O,train,9,0,1,557955 +pos,POS-C028693,Cc1nn(C)cc1CCC(=O)N1CCc2occc2C1C(=O)O,train,8,0,1,139095 +pos,POS-C028694,Cc1nn(C)cc1CCC(=O)O,train,8,0,1,558626 +pos,POS-C028696,Cc1nn(C)cc1CN1CC(n2c(C3CC3)nc3ccccc32)C1,train,8,0,1,262652 +pos,POS-C028699,Cc1nn(C)cc1CNC(=O)COc1ccc(I)cc1,train,8,0,1,510003 +pos,POS-C028700,Cc1nn(C)cc1Cc1nc(C2(c3ccncc3)CCC2)no1,train,8,0,1,176804 +pos,POS-C028701,Cc1nn(C)cc1S(=O)(=O)N1CCN(c2ccccc2F)CC1,train,8,0,1,102529 +pos,POS-C028703,Cc1nn(C)cc1S(=O)(=O)NCC1Cc2ccccc2CN1,train,5,0,1,106336 +pos,POS-C028704,Cc1nn(C)cc1S(=O)(=O)NCc1ocnc1C,train,8,0,1,4637 +pos,POS-C028705,Cc1nn(C2CCOC2)cc1C(=O)O,train,8,0,1,441293 +pos,POS-C028706,Cc1nn(C2CCOCC2)c(C)c1C(=O)O,train,8,0,1,17350 +pos,POS-C028708,Cc1nn(C2CCS(=O)(=O)C2)c(C)c1CCC(=O)O,train,5,0,1,31477 +pos,POS-C028709,Cc1nn(C2CCS(=O)(=O)C2)c(C)c1NC(=O)c1cc(=O)c2ccc(F)cc2o1,train,5,0,1,245763 +pos,POS-C028712,Cc1nn(CC(=O)N(C)C2CCCC2)c(C)c1Br,train,8,0,1,50850 +pos,POS-C028713,Cc1nn(CC(=O)N2CCC3(CC2)OCCO3)c(=O)c2nc(-c3ccccc3)sc12,train,4,0,1,314011 +pos,POS-C028714,Cc1nn(CC(=O)N2CCCc3ccccc32)c(=O)c2c1cnn2-c1cccc(Cl)c1,train,5,0,1,348882 +pos,POS-C028715,Cc1nn(CC(=O)N2CCN(c3ccccn3)CC2)c(=O)c2nc(-c3ccccc3)sc12,train,5,0,1,351555 +pos,POS-C028716,Cc1nn(CC(=O)NC(CC(C)C)C(=O)N(C)C)c(C)c1Cl,train,16,0,1,114229 +pos,POS-C028717,Cc1nn(CC(=O)NC2CC2)c(=O)c2nc(-c3ccccc3)sc12,train,10,0,2,522740 +pos,POS-C028718,Cc1nn(CC(=O)NC2CCOc3ccc(F)cc32)cc1-c1ccccc1,train,8,0,1,308125 +pos,POS-C028719,Cc1nn(CC(=O)NCC2CCCO2)c(=O)c2c1cnn2C(C)(C)C,train,5,0,1,195075 +pos,POS-C028720,Cc1nn(CC(=O)NCCc2c[nH]c3ccc(Cl)cc23)c(=O)c2noc(C)c12,train,5,0,1,533250 +pos,POS-C028722,Cc1nn(CC(=O)Nc2cccnc2)c(C)c1Br,train,5,0,1,24891 +pos,POS-C028723,Cc1nn(CC(=O)O)c(=O)c2ccccc12,train,5,0,1,10784 +pos,POS-C028724,Cc1nn(CC(=O)O)c(=O)n1C,train,5,0,1,431041 +pos,POS-C028727,Cc1nn(CC(=O)O)c2nc(C(F)F)ccc12,train,5,0,1,503406 +pos,POS-C028730,Cc1nn(CC(=O)O)cc1Cl,train,5,0,1,430061 +pos,POS-C028731,Cc1nn(CC(=O)n2nc(C)c(Br)c2C)c(C)c1Cl,train,5,0,1,26084 +pos,POS-C028732,Cc1nn(CC(C)C(=O)O)c(C)c1Cl,train,8,0,1,441575 +pos,POS-C028733,Cc1nn(CC(C)C)c(C)c1CC(=O)N1CC(C)(O)C1,train,15,0,1,114255 +pos,POS-C028735,Cc1nn(CC(F)(F)F)cc1C(=O)N1CCCC(CS(N)(=O)=O)C1,train,8,0,1,50005 +pos,POS-C028737,Cc1nn(CC(F)(F)F)cc1Nc1ncc(Br)c(NCc2ccc(S(N)(=O)=O)cc2)n1,train,5,0,1,165903 +pos,POS-C028738,Cc1nn(CC(F)F)c(C)c1C(=O)N(C)C1CCCOC1,train,8,0,1,76475 +pos,POS-C028740,Cc1nn(CC(O)COc2ccc(-c3ccccc3)cc2)c(C)c1C,train,8,0,1,317548 +pos,POS-C028741,Cc1nn(CC(O)COc2ccc3c(c2)CCC3)c(C)c1Cl,train,5,0,1,182104 +pos,POS-C028743,Cc1nn(CCC(=O)Nc2ccc(F)cc2)c(C)c1Br,train,8,0,1,62546 +pos,POS-C028744,Cc1nn(CCC(=O)O)c(C)c1C,train,7,0,1,442426 +pos,POS-C028745,Cc1nn(CCC(=O)O)c(C)c1Cl,train,8,0,1,435250 +pos,POS-C028746,Cc1nn(CCNC(=O)C2CCN(S(C)(=O)=O)CC2)c(C)c1-c1ccco1,train,8,0,1,235463 +pos,POS-C028747,Cc1nn(CCNC(=O)C2CCOC2)c(C)c1-c1cccs1,train,16,0,1,519954 +pos,POS-C028748,Cc1nn(CCNC(=O)Cc2cccs2)c(C)c1-c1ccccc1,train,5,0,1,256755 +pos,POS-C028749,Cc1nn(CCNC(=O)Cc2ccsc2)c(C)c1-c1cccs1,train,8,0,1,176704 +pos,POS-C028750,Cc1nn(CCNC(=O)Cn2c(=O)oc3ccccc32)c(C)c1-c1ccccc1,train,8,0,1,334613 +pos,POS-C028751,Cc1nn(CCNC(=O)N2CCNC2=O)c(C)c1-c1ccco1,train,8,0,1,104060 +pos,POS-C028752,Cc1nn(CCNC(=O)N2CCOCC2)c(C)c1-c1ccsc1,train,8,0,1,149314 +pos,POS-C028753,Cc1nn(CCNC(=O)NCc2ccc(Cl)cc2)c(C)c1-c1ccccc1,train,8,0,1,315101 +pos,POS-C028755,Cc1nn(CCNC(=O)c2c(F)cccc2F)c(C)c1-c1ccco1,train,8,0,1,528581 +pos,POS-C028756,Cc1nn(CCNC(=O)c2cc3ccccc3o2)c(C)c1-c1ccco1,train,8,0,1,280346 +pos,POS-C028757,Cc1nn(CCNC(=O)c2ccc(C(F)(F)F)nc2)c(C)c1-c1ccsc1,train,8,0,1,206262 +pos,POS-C028761,Cc1nn(CCNC(=O)c2ccccc2S(=O)(=O)C(F)F)c(C)c1-c1ccsc1,train,5,0,1,248592 +pos,POS-C028763,Cc1nn(CCNC(=O)c2ccco2)c(C)c1-c1cccs1,train,8,0,1,517507 +pos,POS-C028764,Cc1nn(CCNC(=O)c2cccs2)c(C)c1-c1ccsc1,train,8,0,1,131571 +pos,POS-C028765,Cc1nn(CCNC(=O)c2cn(C)nn2)c(C)c1-c1ccco1,train,8,0,1,513988 +pos,POS-C028768,Cc1nn(CCNS(=O)(=O)Cc2ccccc2F)c(C)c1-c1ccsc1,train,8,0,1,216759 +pos,POS-C028769,Cc1nn(CCNS(=O)(=O)c2c(C)nn(C)c2C)c(C)c1-c1ccsc1,train,8,0,1,191343 +pos,POS-C028770,Cc1nn(CCNS(=O)(=O)c2ccc(Cl)cc2)c(C)c1C,train,8,0,1,70827 +pos,POS-C028771,Cc1nn(CCNS(=O)(=O)c2ccc(OC(F)(F)F)cc2)c(C)c1-c1ccco1,train,8,0,1,209430 +pos,POS-C028772,Cc1nn(CCNS(=O)(=O)c2ccc3c(c2)CCCC3)c(C)c1-c1ccco1,train,8,0,1,320032 +pos,POS-C028774,Cc1nn(CCNS(=O)(=O)c2cccc(Cl)c2C)c(C)c1-c1ccsc1,train,8,0,1,216207 +pos,POS-C028775,Cc1nn(CCNS(=O)(=O)c2ccccc2F)c(C)c1-c1cccs1,train,5,0,1,171031 +pos,POS-C028776,Cc1nn(CCO)c(C(F)(F)F)c1C(=O)O,train,5,0,1,502409 +pos,POS-C028778,Cc1nn(CCO)c(C)c1CN[C@@H]1CCN(c2cc(=O)n(C)c(=O)n2C)C1,train,5,0,1,477334 +pos,POS-C028779,Cc1nn(CCO)cc1C(=O)O,train,8,0,1,558061 +pos,POS-C028780,Cc1nn(Cc2ccc(C(=O)N3CCOCC3)o2)c(C)c1Cl,train,5,0,1,98410 +pos,POS-C028781,Cc1nn(Cc2ccc(C(=O)NC(C)C)cc2)c(C)c1S(=O)(=O)N1CCC(C)CC1,train,8,0,1,346159 +pos,POS-C028782,Cc1nn(Cc2ccc(C(=O)NCC3CC3)cc2)c(C)c1S(=O)(=O)N1CCCCC1,train,8,0,1,345238 +pos,POS-C028783,Cc1nn(Cc2ccc(C(=O)NCc3ccccc3)o2)c(C)c1Cl,train,5,0,1,208932 +pos,POS-C028784,Cc1nn(Cc2ccc(C(=O)Nc3ccccc3F)cc2)c(C)c1Cl,train,8,0,1,242640 +pos,POS-C028785,Cc1nn(Cc2ccc(Cl)cc2)c(C)c1C(=O)O,train,8,0,1,451203 +pos,POS-C028787,Cc1nn(Cc2ccc(F)cc2)c2sc(C(=O)NCCc3ccc(=O)[nH]c3)cc12,train,5,0,1,306781 +pos,POS-C028789,Cc1nn(Cc2cccc(Cl)c2)cc1C(=O)O,train,5,0,1,22300 +pos,POS-C028790,Cc1nn(Cc2ccccc2)c(=O)c2nn(-c3ccc(Cl)cc3)c(C)c12,train,8,0,1,276209 +pos,POS-C028792,Cc1nn(Cc2ccccc2)c(C)c1NC(=O)c1ccnn1C,train,8,0,1,177066 +pos,POS-C028793,Cc1nn(Cc2ccccc2Cl)c(C)c1/C=C/C(=O)O,train,5,0,1,89227 +pos,POS-C028794,Cc1nn(Cc2ccccc2Cl)c(C)c1C(=O)O,train,8,0,1,451195 +pos,POS-C028797,Cc1nn(S(=O)(=O)N2CCC(C)CC2)c(C)c1Br,train,8,0,1,18382 +pos,POS-C028798,Cc1nn2c(C(F)(F)F)c3c(nc2c1-c1ccccc1)CCC3,train,5,0,1,159170 +pos,POS-C028799,Cc1nn2c(C)cccc2c1C(=O)O,train,8,0,1,374 +pos,POS-C028800,Cc1nn2c(CNC(=O)c3cccnc3)c(-c3ccccc3)nc2s1,train,8,0,1,202543 +pos,POS-C028802,Cc1nn2c(CNS(=O)(=O)c3cc(F)cc(F)c3)c(-c3ccccc3)nc2s1,train,5,0,1,200012 +pos,POS-C028803,Cc1nn2c(CNS(=O)(=O)c3ccc4c(c3)OCCO4)c(-c3ccccc3)nc2s1,train,8,0,1,481991 +pos,POS-C028805,Cc1nn2c(S(=O)(=O)N3CCCCC3)c(C)nc2s1,train,5,0,1,448328 +pos,POS-C028806,Cc1nn2c(S(=O)(=O)N3CCSCC3)c(C(C)C)nc2s1,train,15,0,1,31626 +pos,POS-C028807,Cc1nn2c(S(=O)(=O)NC3CCCCCC3)c(C)nc2s1,train,8,0,1,51538 +pos,POS-C028809,Cc1nn2c(c1-c1ccc(Cl)c(S(=O)(=O)NCCC(C)C)c1)NC(=O)CCC2=O,train,8,0,1,535098 +pos,POS-C028810,Cc1nn2c(c1C(=O)NCCN1CCCC(C)C1)NCCC2,train,8,0,1,154645 +pos,POS-C028811,Cc1nn2c(nc(N3CCCC3)c3ccccc32)c1C=O,train,6,0,1,127867 +pos,POS-C028814,Cc1nn2cc[nH]c(=O)c2c1C(=O)N(CC(C)C)CC(C)C,train,8,0,1,152718 +pos,POS-C028818,Cc1nnc(-c2c(S(=O)(=O)N3CCC(Cc4ccccc4)CC3)c(C)n(C)c2C)o1,train,5,0,1,343474 +pos,POS-C028819,Cc1nnc(-c2c(S(=O)(=O)NC3CCN(Cc4ccccc4)CC3)c(C)n(C)c2C)o1,train,8,0,1,344697 +pos,POS-C028820,Cc1nnc(-c2cc(C)n(CC(=O)Nc3ccc(Br)cc3C)c2C)o1,train,5,0,1,212274 +pos,POS-C028821,Cc1nnc(-c2cc3ccccc3n2CC(=O)NCc2ccco2)o1,train,8,0,1,204827 +pos,POS-C028822,Cc1nnc(-c2cc3ccccc3n2CC(=O)Nc2ccc(F)cc2F)o1,train,8,0,1,239266 +pos,POS-C028823,Cc1nnc(-c2cc3ccccc3n2Cc2ccccc2Cl)o1,train,5,0,1,199800 +pos,POS-C028824,Cc1nnc(-c2ccc(C(=O)N3CCC(C4CC4)C3)cc2)o1,train,8,0,1,175352 +pos,POS-C028825,Cc1nnc(-c2ccc(C(=O)O)cc2)n1C,train,6,0,1,11736 +pos,POS-C028826,Cc1nnc(-c2ccc(Cl)cc2)c2cn(-c3ccccc3)nc12,train,5,0,1,198851 +pos,POS-C028827,Cc1nnc(-c2ccc(N3CCC(Oc4ccccc4C(F)(F)F)CC3)nn2)s1,train,8,0,1,245347 +pos,POS-C028828,Cc1nnc(-c2ccc(NC(=O)N3CCCC3)cc2)o1,train,5,0,1,510134 +pos,POS-C028830,Cc1nnc(-c2ccc3ccn(CC(=O)N4CCN(c5ncccn5)CC4)c3c2)o1,train,8,0,1,486956 +pos,POS-C028831,Cc1nnc(-c2ccc3ccn(CC(=O)Nc4cccc(CN5CCCC5)c4)c3c2)o1,train,8,0,1,548985 +pos,POS-C028833,Cc1nnc(-c2cccc(C(=O)N3CC(O)C3)c2)o1,train,5,0,1,40367 +pos,POS-C028835,Cc1nnc(-c2ccccc2C(=O)N2CCCC2)o1,train,8,0,1,63996 +pos,POS-C028836,Cc1nnc(-c2cccs2)c2cn(-c3cccc(Cl)c3)nc12,train,6,0,1,116407 +pos,POS-C028837,Cc1nnc(-c2nnc(NCC3CCCCC3)c3ccccc23)o1,train,8,0,1,222124 +pos,POS-C028839,Cc1nnc(C(=O)NC(C)(C)c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)o1,train,26,0,1,284682 +pos,POS-C028840,Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1,train,13,0,1,404197 +pos,POS-C028841,Cc1nnc(C2CC(NC(=O)N3CCCCCC3)C2)o1,train,8,0,1,78074 +pos,POS-C028842,Cc1nnc(C2CCCN(C(=O)c3ccc(Cl)cc3)C2)s1,train,8,0,1,92210 +pos,POS-C028843,Cc1nnc(C2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)s1,train,8,0,1,66024 +pos,POS-C028844,Cc1nnc(C2CCCN(c3nc4ccc(F)cc4o3)C2)o1,train,8,0,1,90148 +pos,POS-C028847,Cc1nnc(C2CCCN(c3ncnc4ccsc34)C2)o1,train,8,0,1,64627 +pos,POS-C028848,Cc1nnc(C2CCCN2C(=O)c2ccccc2)o1,train,8,0,1,63955 +pos,POS-C028849,Cc1nnc(C2CCN(CC(=O)Nc3ccc(C)c(C)c3)CC2)s1,train,8,0,1,232134 +pos,POS-C028851,Cc1nnc(C2Cc3ccccc3CN2C(=O)C2CC2)o1,train,5,0,1,130797 +pos,POS-C028852,Cc1nnc(CC(=O)O)s1,train,5,0,1,427589 +pos,POS-C028854,Cc1nnc(CN(C)C(C(=O)O)c2ccccc2)s1,train,5,0,1,43460 +pos,POS-C028856,Cc1nnc(CN2CCC(COc3ncccn3)CC2)n1C,train,5,0,1,111434 +pos,POS-C028859,Cc1nnc(CN2CCCC(NS(=O)(=O)C3CC3)C2)o1,train,5,0,1,32726 +pos,POS-C028861,Cc1nnc(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)n1C,train,7,0,1,141776 +pos,POS-C028862,Cc1nnc(CN2CCN(c3nc(C4CC4)nc(C)c3F)CC2)o1,train,8,0,1,145211 +pos,POS-C028863,Cc1nnc(CN2CCN(c3nc4c(C)cccc4s3)CC2)o1,train,8,0,1,140434 +pos,POS-C028865,Cc1nnc(CN2CCOC(C(=O)N3CCSCC3)C2)o1,train,8,0,1,51684 +pos,POS-C028866,Cc1nnc(CNC(=O)C2(c3ccc(Cl)cc3)CC2)n1C,train,8,0,1,95253 +pos,POS-C028867,Cc1nnc(CNC(=O)C2CCCN2C(=O)c2cc(Cl)ccc2Cl)n1C,train,8,0,1,468340 +pos,POS-C028869,Cc1nnc(CNCCN2C(=O)c3cccc4cccc(c34)C2=O)s1,train,5,0,1,204779 +pos,POS-C028872,Cc1nnc(Cn2nnc(C(=O)N3CCC(Cc4ccccc4)CC3)c2C)o1,train,8,0,1,293622 +pos,POS-C028873,Cc1nnc(N2C3CCC2CC(O)C3)c(C#N)c1C,train,8,0,1,71981 +pos,POS-C028874,Cc1nnc(N2CC(Cn3cc(Br)cn3)C2)s1,train,5,0,1,446789 +pos,POS-C028875,Cc1nnc(N2CC(N3CC4CCCC4C3)C2)c2ccccc12,train,8,0,1,535682 +pos,POS-C028878,Cc1nnc(N2CC(NC(=O)C3CCC(F)(F)CC3)C2)s1,train,8,0,1,48535 +pos,POS-C028879,Cc1nnc(N2CC(NC(=O)C3CCCc4ccccc43)C2)s1,train,8,0,1,181452 +pos,POS-C028880,Cc1nnc(N2CC(NC(=O)C3CCc4ccccc4O3)C2)s1,train,8,0,1,135609 +pos,POS-C028881,Cc1nnc(N2CC(NC(=O)CCc3cccc(Cl)c3)C2)s1,train,8,0,1,95415 +pos,POS-C028882,Cc1nnc(N2CC(NC(=O)Cc3c(F)cccc3Cl)C2)s1,train,8,0,1,60432 +pos,POS-C028884,Cc1nnc(N2CC(NC(=O)NCc3ccc(Cl)cc3)C2)s1,train,7,0,1,65482 +pos,POS-C028886,Cc1nnc(N2CC(NC(=O)c3c(C)nn(C)c3C)C2)s1,train,8,0,1,49599 +pos,POS-C028889,Cc1nnc(N2CC(NC(=O)c3ccc(Br)o3)C2)s1,train,8,0,1,447725 +pos,POS-C028890,Cc1nnc(N2CC(NC(=O)c3ccc(C(F)(F)F)nc3)C2)s1,train,8,0,1,38167 +pos,POS-C028891,Cc1nnc(N2CC(NC(=O)c3ccc(OC(C)C)cc3)C2)s1,train,8,0,1,143497 +pos,POS-C028893,Cc1nnc(N2CC(NC(=O)c3cccc(-n4cccn4)c3)C2)s1,train,8,0,1,517008 +pos,POS-C028894,Cc1nnc(N2CC(NC(=O)c3cccc4c3OCCO4)C2)s1,train,13,0,2,457642 +pos,POS-C028895,Cc1nnc(N2CC(NC(=O)c3ccccc3C(F)(F)F)C2)s1,train,8,0,1,59301 +pos,POS-C028896,Cc1nnc(N2CC(NCc3cccc(C(F)(F)F)c3)C2)s1,train,8,0,1,63673 +pos,POS-C028899,Cc1nnc(N2CC(Nc3nccc(C(F)(F)F)n3)C2)s1,train,5,0,1,447812 +pos,POS-C028900,Cc1nnc(N2CCC(C(=O)NCCc3c[nH]c4ccccc34)CC2)c2nn(-c3ccccc3)c(C)c12,train,5,0,1,497814 +pos,POS-C028901,Cc1nnc(N2CCC(C)CC2)c2nn(-c3ccccc3)c(C)c12,train,5,0,1,262685 +pos,POS-C028902,Cc1nnc(N2CCC(COc3cnccn3)CC2)c2ccccc12,train,8,0,1,257076 +pos,POS-C028903,Cc1nnc(N2CCC(OCC#CCN3CCN(C(C)C)CC3)CC2)c2ccccc12,train,8,0,1,382210 +pos,POS-C028904,Cc1nnc(N2CCC(OCC#CCN3CCN(C(C)C)CC3)CC2)s1,train,13,0,1,272808 +pos,POS-C028908,Cc1nnc(N2CCN(C(=O)c3cccc4ccccc34)CC2)n1C,train,8,0,1,256840 +pos,POS-C028909,Cc1nnc(N2CCN(c3cc(C(F)(F)F)ncn3)CC2)s1,train,8,0,1,25314 +pos,POS-C028911,Cc1nnc(N2CCN(c3ccc(C(C)(C)C)nn3)CC2)s1,train,8,0,1,111550 +pos,POS-C028912,Cc1nnc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)s1,train,8,0,1,63657 +pos,POS-C028913,Cc1nnc(N2CCN(c3nccc(C(F)(F)F)n3)CC2)s1,train,8,0,1,25322 +pos,POS-C028915,Cc1nnc(N2CCN(c3nsc4ccccc34)CC2)s1,train,8,0,1,454278 +pos,POS-C028917,Cc1nnc(NC(=O)C(C)(C)c2ccc(Cl)cc2F)n1C1CC1,train,5,0,1,133200 +pos,POS-C028918,Cc1nnc(NC(=O)C2CC(=O)N(C(C)c3ccccc3)C2)s1,train,5,0,1,135646 +pos,POS-C028919,Cc1nnc(NC(=O)C2CC(=O)N(Cc3ccccc3)C2)s1,train,5,0,1,94278 +pos,POS-C028920,Cc1nnc(NC(=O)C2CC(=O)N(c3ccc(Cl)cc3)C2)s1,train,5,0,1,59087 +pos,POS-C028921,Cc1nnc(NC(=O)C2CCCCC2C(=O)O)s1,train,5,0,1,16464 +pos,POS-C028922,Cc1nnc(NC(=O)CN2CCC3(CC2)NC(=O)N(C)C3=O)s1,train,13,0,1,49570 +pos,POS-C028923,Cc1nnc(NC(=O)CN2CCC3(CC2)NC(=O)N(Cc2ccc(F)cc2)C3=O)s1,train,8,0,1,479640 +pos,POS-C028926,Cc1nnc(NC(=O)Cn2nc3n(c2=O)CCCCC3)s1,train,5,0,1,29891 +pos,POS-C028927,Cc1nnc(NC(=O)N(C)Cc2cnn(C)c2)s1,train,5,0,1,503096 +pos,POS-C028928,Cc1nnc(NC(=O)Nc2ccc(Cl)c(Cl)c2)s1,train,5,0,1,7614 +pos,POS-C028929,Cc1nnc(NC(=O)c2ccc(C(=O)O)nc2)n1C1CC1,train,8,0,1,40669 +pos,POS-C028930,Cc1nnc(NC(=O)c2cccc(N(C)C)c2)n1C1CC1,train,8,0,1,103652 +pos,POS-C028931,Cc1nnc(NC(=O)c2nc(S(=O)(=O)Cc3ccc(F)cc3)ncc2Cl)s1,train,5,0,1,82207 +pos,POS-C028932,Cc1nnc(NC(=O)c2nn(-c3ccc(Cl)cc3)ccc2=O)s1,train,5,0,1,453181 +pos,POS-C028934,Cc1nnc(NCCc2ccccc2)c2nn(-c3ccccc3)c(C)c12,train,6,0,1,311550 +pos,POS-C028935,Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1,train,13,0,1,439658 +pos,POS-C028936,Cc1nnc(OC(C)C)c2nn(-c3ccccc3F)c(C)c12,train,8,0,1,517310 +pos,POS-C028937,Cc1nnc(SC(C(=O)NC(C)C)c2ccccc2)s1,train,8,0,1,69569 +pos,POS-C028940,Cc1nnc(SCC#CCSc2nnc(C)s2)s1,train,5,0,1,502709 +pos,POS-C028942,Cc1nnc(SCC(=O)N2CCN(c3ccccc3)CC2)n1N,train,6,0,1,107382 +pos,POS-C028944,Cc1nnc(SCC(=O)NCc2ccc3c(c2)CCC(=O)N3)s1,train,5,0,1,94322 +pos,POS-C028945,Cc1nnc(SCC(=O)Nc2ccccc2N2CCN(S(C)(=O)=O)CC2)n1C,train,8,0,1,193664 +pos,POS-C028946,Cc1nnc(SCC(=O)Nc2nc3ccc(Br)cc3s2)s1,train,5,0,1,34922 +pos,POS-C028947,Cc1nnc(SCC(=O)Nc2nc3ccccc3s2)o1,train,5,0,1,22041 +pos,POS-C028948,Cc1nnc(SCC(=O)Nc2oc(C)c(C)c2C#N)s1,train,5,0,1,24642 +pos,POS-C028949,Cc1nnc(SCC(=O)c2ccc(Cl)c(Cl)c2)s1,train,5,0,1,19795 +pos,POS-C028950,Cc1nnc(SCC(=O)n2c3ccccc3c3ccccc32)s1,train,5,0,1,158104 +pos,POS-C028952,Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)Cn4cnnn4)[C@H]3SC2)s1,train,21,0,1,62309 +pos,POS-C028953,Cc1nnc(SCCCCSc2nnc(C)n2N)n1N,train,3,0,1,5924 +pos,POS-C028954,Cc1nnc(SCCCc2ccccc2)n1-c1ccc(F)cc1,train,7,0,1,472681 +pos,POS-C028955,Cc1nnc(SCCCn2c(=O)[nH]c3ccccc32)s1,train,5,0,1,42523 +pos,POS-C028957,Cc1nnc(SCc2nc(N)nc(Nc3ccccc3)n2)s1,train,8,0,1,40716 +pos,POS-C028958,Cc1nnc(SCc2nc3ccccc3c(=O)n2-c2ccccc2Cl)n1N,train,8,0,1,201573 +pos,POS-C028959,Cc1nnc(Sc2ccnc3cc(C(F)(F)F)ccc23)s1,train,16,0,2,54302 +pos,POS-C028960,Cc1nnc([C@]23COC[C@H]2CN(CCOc2ccc(Cl)cc2)C3)o1,train,8,0,1,178587 +pos,POS-C028962,Cc1nnc2c(N3CC4(CC(c5ccccc5)C4)C3)nccn12,train,13,0,1,214384 +pos,POS-C028963,Cc1nnc2c(N3CC4CC(C3)c3cccc(=O)n3C4)nccn12,train,5,0,1,173298 +pos,POS-C028964,Cc1nnc2c(N3CCC(C(=O)NC(C)(C)C)C3)nccn12,train,8,0,1,111490 +pos,POS-C028966,Cc1nnc2c(N3CCC(NC(=O)OC(C)(C)C)CC3)nccn12,train,8,0,1,153057 +pos,POS-C028967,Cc1nnc2c(N3CCC(c4ccc5cccnc5n4)CC3)nccn12,train,8,0,1,250461 +pos,POS-C028968,Cc1nnc2c(N3CCC4CN(c5ccc(C#N)cn5)CC43)nccn12,train,8,0,1,473339 +pos,POS-C028969,Cc1nnc2c(N3CCCC(COc4ncccn4)C3)nccn12,train,8,0,1,518913 +pos,POS-C028970,Cc1nnc2c(N3CCCC(c4nc5ccccc5o4)C3)nccn12,train,8,0,1,211985 +pos,POS-C028974,Cc1nnc2c(NCc3cccc(Br)c3)nccn12,train,4,0,1,37773 +pos,POS-C028975,Cc1nnc2cc(N3CCN(C(=O)Nc4ccc5c(c4)OCCO5)CC3)cnn12,train,8,0,1,257532 +pos,POS-C028976,Cc1nnc2cc(N3CCN(S(=O)(=O)c4cccs4)CC3)cnn12,train,5,0,1,67540 +pos,POS-C028977,Cc1nnc2ccc(-c3noc(Cc4ccc(F)cc4)n3)cn12,train,5,0,1,117438 +pos,POS-C028978,Cc1nnc2ccc(C(=O)NC3CCOC(C)(C)C3)cn12,train,5,0,1,459712 +pos,POS-C028979,Cc1nnc2ccc(C(=O)Nc3ccc(Cl)c(F)c3)nn12,train,8,0,1,54705 +pos,POS-C028980,Cc1nnc2ccc(C(=O)Nc3cccc(Cl)c3Cl)nn12,train,5,0,1,54612 +pos,POS-C028981,Cc1nnc2ccc(C(=O)Nc3cccc4ncccc34)nn12,train,8,0,1,117766 +pos,POS-C028982,Cc1nnc2ccc(C(=O)O)cc2c1C,train,7,0,1,503813 +pos,POS-C028984,Cc1nnc2ccc(N3CC(CN(C)S(=O)(=O)C4CC4)C3)nn12,train,8,0,1,76225 +pos,POS-C028987,Cc1nnc2ccc(N3CC(N(C)c4nccn(C)c4=O)C3)nn12,train,21,0,1,101542 +pos,POS-C028989,Cc1nnc2ccc(N3CC4CN(C(=O)c5ccc(OC(C)C)nc5)CC4C3)nn12,train,5,0,1,320847 +pos,POS-C028991,Cc1nnc2ccc(N3CCC(OCC#CCN4CCN(c5ccccc5)CC4)CC3)nn12,train,5,0,1,380947 +pos,POS-C028992,Cc1nnc2ccc(N3CCCN(C(=O)C4CCOC4)CC3)nn12,train,5,0,1,149815 +pos,POS-C028993,Cc1nnc2ccc(N3CCCN(C(=O)CC(c4ccccc4)c4ccccc4)CC3)nn12,train,6,0,1,386441 +pos,POS-C028994,Cc1nnc2ccc(N3CCCN(C(=O)Cn4nc(-c5ccccc5)ccc4=O)CC3)nn12,train,8,0,1,354116 +pos,POS-C028995,Cc1nnc2ccc(N3CCN(C(=O)c4ccc5c(c4)OCO5)CC3)nn12,train,8,0,1,529454 +pos,POS-C028996,Cc1nnc2ccc(N3CCN(c4cc(N(C)C)ncn4)CC3)nn12,train,8,0,1,147053 +pos,POS-C028997,Cc1nnc2ccc(N3CCN(c4ncnc5c4ncn5C)CC3)nn12,train,8,0,1,462575 +pos,POS-C028998,Cc1nnc2ccc(N3CCOC(C(=O)N4CCCC4)C3)nn12,train,6,0,1,107306 +pos,POS-C029000,Cc1nnc2ccc(NCCn3nc(-c4ccc(F)cc4)ccc3=O)nn12,train,5,0,1,203789 +pos,POS-C029001,Cc1nnc2ccc(NCc3ccc(Br)cc3)nn12,train,7,0,1,37758 +pos,POS-C029002,Cc1nnc2ccc(S(=O)(=O)N(Cc3ccccc3)c3cc(F)cc(F)c3)cn12,train,5,0,1,481377 +pos,POS-C029003,Cc1nnc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cn12,train,8,0,1,37061 +pos,POS-C029004,Cc1nnc2n1-c1ccccc1C(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)=CC2,train,8,0,1,460636 +pos,POS-C029005,Cc1nnc2n1-c1ccccc1C(c1ccc(Cl)cc1)=CC2,train,14,0,2,199756 +pos,POS-C029006,Cc1nnc2n1-c1sc(CCC(=O)N3CCOCC3)cc1C(c1ccccc1Cl)=NC2,train,8,0,1,333497 +pos,POS-C029007,Cc1nnc2n1-c1sc(Cl)cc1C(c1ccccc1Cl)=NC2,train,8,0,1,80994 +pos,POS-C029008,Cc1nnc2n1CC(C(=O)N(C)C)N(C(=O)Cc1cccc(O)c1)C2,train,5,0,1,525741 +pos,POS-C029009,Cc1nnc2n1CC(C(=O)NCC1(c3ccc(F)cc3Cl)CC1)CC2,train,7,0,1,474203 +pos,POS-C029010,Cc1nnc2n1CC(C(=O)O)C2,train,8,0,1,434286 +pos,POS-C029012,Cc1nnc2n1CC(C(=O)O)N(C(=O)CC(C)Cc1ccc(Cl)cc1)C2,train,5,0,1,474577 +pos,POS-C029014,Cc1nnc2n1CCN(C(=O)C1Cc3ccccc3CN1C(=O)CC(C)C)C2,train,8,0,1,543559 +pos,POS-C029015,Cc1nnc2n1CCN(C(=O)c1ccc(OC(F)(F)F)cc1)C2,train,8,0,1,509407 +pos,POS-C029017,Cc1nnc2sc(-c3ccc(-c4ccccc4)cc3)nn2c1=O,train,5,0,1,157063 +pos,POS-C029018,Cc1nnc2sc(-c3ccc(Cl)c(Cl)c3)nn2c1=O,train,5,0,1,19428 +pos,POS-C029019,Cc1nnc2sc(-c3ccc(Cl)cc3Cl)nn2c1=O,train,5,0,1,19423 +pos,POS-C029020,Cc1nnc2sc(-c3ccc(NC(=O)c4ccco4)cc3)nn12,train,8,0,1,82906 +pos,POS-C029025,Cc1nnc2sc(COc3ccc(Cl)cc3Cl)nn12,train,5,0,1,448591 +pos,POS-C029026,Cc1nnc2sc(COc3ccc4ccccc4c3)nn2c1=O,train,5,0,1,117648 +pos,POS-C029027,Cc1nnc2sc(COc3ccccc3Cl)nn2c1=O,train,10,0,1,506534 +pos,POS-C029028,Cc1nnccc1C(=O)N1CCN(CCc2ccccc2)CC1,train,8,0,1,475419 +pos,POS-C029029,Cc1nnccc1C(=O)NC1(CO)CCCCCCC1,train,8,0,1,112320 +pos,POS-C029030,Cc1nnccc1C(=O)NCC1(c2cnn(C)c2)CCCO1,train,8,0,1,103773 +pos,POS-C029033,Cc1nnn(C)c1-c1cnc2c3ccc(C(C)(C)O)cc3n([C@H](c3ccccc3)C3CCOCC3)c2c1,train,5,0,1,553818 +pos,POS-C029034,Cc1nnn(C)c1C(=O)O,train,8,0,1,427716 +pos,POS-C029037,Cc1nnnn1-c1cccc(NC(=O)C(CC(C)C)n2cccc2)c1,train,8,0,1,226374 +pos,POS-C029038,Cc1nnnn1-c1cccc(NC(=O)NC2CCc3nnnn3CC2)c1,train,5,0,1,98996 +pos,POS-C029039,Cc1nnnn1-c1cccc(NC(=O)NCCN2CCC(C)CC2)c1,train,8,0,1,195134 +pos,POS-C029040,Cc1nnnn1-c1cccc(NC(=O)c2ccc(=O)[nH]c2)c1,train,5,0,1,58308 +pos,POS-C029042,Cc1nnsc1-c1nn2c(-c3cccc(C(F)(F)F)c3)nnc2s1,train,5,0,1,54068 +pos,POS-C029043,Cc1nnsc1-c1nn2c(Cc3ccccc3)nnc2s1,train,5,0,1,36271 +pos,POS-C029044,Cc1nnsc1C(=O)N1CCN(C2=NN=C(c3ccccc3)CS2)CC1,train,5,0,1,173456 +pos,POS-C029045,Cc1nnsc1C(=O)N1CCN(CC(C)O)CC1,train,5,0,1,504721 +pos,POS-C029048,Cc1nnsc1C(=O)NC1CN(c2cc(C(F)(F)F)ccn2)C1,train,8,0,1,38159 +pos,POS-C029049,Cc1nnsc1C(=O)NCc1cccc(Oc2ccccn2)c1,train,5,0,1,516080 +pos,POS-C029050,Cc1nnsc1CNc1ncnc2sc3c(c12)CCC(C)C3,train,5,0,1,458516 +pos,POS-C029051,Cc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1,train,15,0,1,401909 +pos,POS-C029053,Cc1noc(-c2ccc(C(=O)N3CCCCC3)cc2)n1,train,8,0,1,96195 +pos,POS-C029054,Cc1noc(-c2ccc(C)c(NC(=O)N3CCCC3)c2)n1,train,8,0,1,100106 +pos,POS-C029056,Cc1noc(-c2ccc(N3CCCC(C(=O)NC(C)CCc4ccco4)C3)nc2)n1,train,8,0,1,342450 +pos,POS-C029057,Cc1noc(-c2ccc(N3CCCC(C(=O)NCc4ccc(F)cc4)C3)nc2)n1,train,5,0,1,312849 +pos,POS-C029058,Cc1noc(-c2ccc(N3CCN(C4CC4)C(=O)C3)nc2)n1,train,8,0,1,97341 +pos,POS-C029059,Cc1noc(-c2ccc(NC(=O)N3CCCC3)cn2)n1,train,5,0,1,43811 +pos,POS-C029060,Cc1noc(-c2ccccc2)c1NC(=O)C1CCNC(=O)C1,train,5,0,1,130996 +pos,POS-C029061,Cc1noc(-c2ccccc2)c1NC(=O)NC(C)(C)C(C)(C)O,train,8,0,1,190157 +pos,POS-C029064,Cc1noc(-c2cccnc2NC2CCC(F)(F)C2)n1,train,8,0,1,41436 +pos,POS-C029066,Cc1noc(C(C)NC(=O)c2c3c(nn2C)CCCC3)n1,train,8,0,1,510854 +pos,POS-C029068,Cc1noc(C(C)Nc2ccc3c(c2)CCCC(=O)N3)n1,train,5,0,1,100153 +pos,POS-C029069,Cc1noc(C(F)(F)F)c1C(=O)NCC(C)(C)N1CCOCC1,train,8,0,1,511016 +pos,POS-C029070,Cc1noc(C(NC(=O)C(C)c2c(F)cccc2F)C(C)C)n1,train,8,0,1,137199 +pos,POS-C029071,Cc1noc(C(NC(=O)c2ccccc2)c2ccccc2)n1,train,5,0,1,162136 +pos,POS-C029072,Cc1noc(C)c1-c1cc(C(O)(c2ccccn2)c2ccccn2)c2nc(C3CC3)[nH]c2c1,train,5,0,1,383917 +pos,POS-C029074,Cc1noc(C)c1-c1ccc(-c2cc(C(N)=O)c(NC(N)=O)s2)c(O[C@H]2CCNC2)c1,train,5,0,1,316210 +pos,POS-C029075,Cc1noc(C)c1-c1ccc(C(=O)N2[C@@H](c3ccccc3Cl)SC[C@H]2C(=O)O)cc1,train,5,0,1,489172 +pos,POS-C029076,Cc1noc(C)c1-c1ccc(CNC(=O)C(C)Oc2ccccc2)o1,train,5,0,1,253186 +pos,POS-C029077,Cc1noc(C)c1-c1ccc(CNC(=O)CCc2ccccc2F)o1,train,5,0,1,248808 +pos,POS-C029078,Cc1noc(C)c1-c1ccc(CNC(=O)NCc2ccc(F)cc2)o1,train,5,0,1,209622 +pos,POS-C029079,Cc1noc(C)c1-c1ccc(CNC(=O)Nc2c(F)cccc2F)o1,train,5,0,1,161659 +pos,POS-C029080,Cc1noc(C)c1-c1ccc(CNC(=O)c2c(F)cccc2Cl)o1,train,5,0,1,158674 +pos,POS-C029084,Cc1noc(C)c1C(=O)N1CC(Oc2cc(C)n(C3CC3)c(=O)c2)C1,train,8,0,1,221674 +pos,POS-C029085,Cc1noc(C)c1C(=O)N1CCC2(CC1)OC(=O)c1ccccc12,train,5,0,1,210975 +pos,POS-C029087,Cc1noc(C)c1C(=O)NC(C)(C)c1ccccc1Br,train,5,0,1,94845 +pos,POS-C029089,Cc1noc(C)c1C(=O)NCC(c1ccco1)c1cccs1,train,5,0,1,127383 +pos,POS-C029090,Cc1noc(C)c1C(=O)NCC(c1ccoc1)N1CCSCC1,train,8,0,1,145867 +pos,POS-C029091,Cc1noc(C)c1C(=O)NCC1(CO)CCCC1,train,5,0,1,51119 +pos,POS-C029092,Cc1noc(C)c1C(=O)NCC1(N2CCSCC2)CCOCC1,train,8,0,1,465022 +pos,POS-C029095,Cc1noc(C)c1C(=O)Nc1ccc(C(=O)NCCC(=O)O)cc1,train,5,0,1,131446 +pos,POS-C029096,Cc1noc(C)c1C(=O)Nc1cccc(-n2ncc(C(=O)O)c2C)c1,train,8,0,1,165309 +pos,POS-C029097,Cc1noc(C)c1C(=O)Nc1cnn(CC2CCCCO2)c1,train,8,0,1,106687 +pos,POS-C029098,Cc1noc(C)c1C(C)(C)C(=O)O,train,8,0,1,442213 +pos,POS-C029101,Cc1noc(C)c1C(C)C(=O)NC(C(=O)O)c1ccc(Cl)c(F)c1,train,5,0,1,125421 +pos,POS-C029102,Cc1noc(C)c1C(C)C(=O)O,train,8,0,1,435587 +pos,POS-C029103,Cc1noc(C)c1C(C)CC(=O)O,train,8,0,1,442163 +pos,POS-C029104,Cc1noc(C)c1C(C)CNC(=O)N(C)C1CCC(C)(C)CC1,train,8,0,1,237962 +pos,POS-C029106,Cc1noc(C)c1C1CCCN1C(=O)c1c(Cl)cnn1C,train,13,0,1,454423 +pos,POS-C029107,Cc1noc(C)c1CC(=O)N(C)C1CN(c2cc3c(nn2)CCC3)C1,train,8,0,1,229366 +pos,POS-C029109,Cc1noc(C)c1CC(=O)N(CCc1cccs1)Cc1ccoc1,train,8,0,1,217749 +pos,POS-C029111,Cc1noc(C)c1CC(=O)N1CC2CN(c3cnccn3)CC2C1,train,8,0,1,184763 +pos,POS-C029112,Cc1noc(C)c1CC(=O)N1CCC(O)(Cc2ccncc2)CC1,train,8,0,1,228125 +pos,POS-C029113,Cc1noc(C)c1CC(=O)N1CCC(c2nc(-c3ccccn3)no2)CC1,train,8,0,1,257366 +pos,POS-C029114,Cc1noc(C)c1CC(=O)N1CCCC2(C1)Nc1cccnc1N=C2NCc1ccccc1,train,6,0,1,379163 +pos,POS-C029115,Cc1noc(C)c1CC(=O)N1CCCn2cc(-c3ccccc3F)nc21,train,8,0,1,248873 +pos,POS-C029117,Cc1noc(C)c1CC(=O)NCC(O)c1ccc(-n2cccn2)cc1,train,5,0,1,219196 +pos,POS-C029118,Cc1noc(C)c1CC(=O)NCC(c1cccs1)n1cccn1,train,5,0,1,135617 +pos,POS-C029119,Cc1noc(C)c1CC(=O)NCC(c1csc2ccccc12)N(C)C,train,5,0,1,261911 +pos,POS-C029120,Cc1noc(C)c1CC(=O)NCC1(c2ccccc2)CCOCC1,train,8,0,1,264266 +pos,POS-C029122,Cc1noc(C)c1CC(=O)NCCn1cc(-c2ccoc2)cn1,train,5,0,1,135897 +pos,POS-C029123,Cc1noc(C)c1CC(=O)NCCn1ccc2c(Cl)cccc21,train,13,0,2,523494 +pos,POS-C029128,Cc1noc(C)c1CC(=O)NCc1cccnc1Oc1ccccc1,train,8,0,1,533616 +pos,POS-C029129,Cc1noc(C)c1CC(=O)Nc1ccc(F)c(C(=O)O)c1,train,5,0,1,59413 +pos,POS-C029130,Cc1noc(C)c1CC(=O)Nc1cccc(C(=O)Nc2ccccn2)c1,train,8,0,1,247208 +pos,POS-C029132,Cc1noc(C)c1CC(C)C(=O)O,train,8,0,1,442192 +pos,POS-C029133,Cc1noc(C)c1CCC(=O)N(C)C(C)C(=O)O,train,5,0,1,31428 +pos,POS-C029136,Cc1noc(C)c1CCC(=O)N1CCC(c2ccsc2)CC1,train,5,0,1,186615 +pos,POS-C029137,Cc1noc(C)c1CCC(=O)N1CCC(c2nc(C3CC3)n[nH]2)CC1,train,8,0,1,233903 +pos,POS-C029139,Cc1noc(C)c1CCC(=O)NCC(c1ccsc1)c1ccco1,train,16,0,2,217587 +pos,POS-C029142,Cc1noc(C)c1CCC(=O)NCc1cc(-c2ccc(F)cc2F)on1,train,5,0,1,206017 +pos,POS-C029144,Cc1noc(C)c1CCC(=O)NCc1cccnc1-c1cccs1,train,8,0,1,213505 +pos,POS-C029145,Cc1noc(C)c1CCC(=O)O,train,8,0,1,435579 +pos,POS-C029146,Cc1noc(C)c1CN(C)C(=O)C1(c2cccc(F)c2)CCC1,train,8,0,1,220546 +pos,POS-C029147,Cc1noc(C)c1CN(C)c1cc(C(F)(F)F)nc2ncnn12,train,8,0,1,40059 +pos,POS-C029148,Cc1noc(C)c1CN1CC(Cn2cc(Br)cn2)C1,train,8,0,1,46369 +pos,POS-C029150,Cc1noc(C)c1CN1CCC(COc2cc(C#N)ccn2)CC1,train,8,0,1,225523 +pos,POS-C029151,Cc1noc(C)c1CN1CCC(COc2ccncc2Cl)CC1,train,5,0,1,185915 +pos,POS-C029152,Cc1noc(C)c1CN1CCC(OCC#CCN2CCN(C)CC2)CC1,train,8,0,1,301877 +pos,POS-C029154,Cc1noc(C)c1CN1CCCC(c2nc(-c3ccncc3)no2)C1,train,8,0,1,475041 +pos,POS-C029155,Cc1noc(C)c1CN1CCCC(c2nc(C3CC3)no2)C1,train,8,0,1,149139 +pos,POS-C029156,Cc1noc(C)c1CN1CCCCC1c1nc(-c2cccnc2)no1,train,5,0,1,475006 +pos,POS-C029157,Cc1noc(C)c1CN1CCN(C(=O)C2CCCCC2)CC1,train,8,0,1,196449 +pos,POS-C029158,Cc1noc(C)c1CN1CCN(C(=O)CCCc2ccccc2)CC1,train,8,0,1,297922 +pos,POS-C029159,Cc1noc(C)c1CN1CCN(C(=O)CN2C(=O)CCC2=O)CC1,train,5,0,1,149594 +pos,POS-C029160,Cc1noc(C)c1CN1CCN(c2cccc(Cl)c2Cl)CC1,train,8,0,1,136549 +pos,POS-C029161,Cc1noc(C)c1CN1CCN(c2nccc(N(C)C)n2)CC1,train,5,0,1,521268 +pos,POS-C029164,Cc1noc(C)c1CNC(=O)CC1CCCc2ccccc21,train,10,0,1,224272 +pos,POS-C029166,Cc1noc(C)c1CNC(=O)c1ccc(C(=O)O)s1,train,5,0,1,24552 +pos,POS-C029167,Cc1noc(C)c1CNC(=O)c1n[nH]c2c1C[C@H](C)O[C@@H]2C,train,5,0,1,106635 +pos,POS-C029168,Cc1noc(C)c1CNC(c1cccc(S(C)(=O)=O)c1)c1cc(F)ccc1F,train,8,0,1,281633 +pos,POS-C029169,Cc1noc(C)c1CS(=O)(=O)c1ccc(C(C)C)cc1,train,5,0,1,514287 +pos,POS-C029170,Cc1noc(C)c1CSc1ncnc2sc3c(c12)CCCCC3,train,5,0,1,176683 +pos,POS-C029171,Cc1noc(C)c1NC(=O)Cn1nc2n(c1=O)CCCC2,train,5,0,1,508155 +pos,POS-C029172,Cc1noc(C)c1NC(=O)N1CCCC(CNC(=O)C(C)C)C1,train,8,0,1,154361 +pos,POS-C029173,Cc1noc(C)c1S(=O)(=O)N(Cc1ccco1)Cc1nn(C)c2c1CCC2,train,8,0,1,226067 +pos,POS-C029174,Cc1noc(C)c1S(=O)(=O)N1C2CCC1CC1(C2)CN(C)C(=O)C(C)O1,train,5,0,1,526591 +pos,POS-C029176,Cc1noc(C)c1S(=O)(=O)N1CC2CN(c3cnccn3)CC2C1,train,13,0,2,104179 +pos,POS-C029177,Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)NCCc2csc(-c3cccs3)n2)CC1,train,8,0,1,293408 +pos,POS-C029178,Cc1noc(C)c1S(=O)(=O)N1CCC(COc2ccc3nc(C(C)(C)C)cn3n2)CC1,train,5,0,1,325426 +pos,POS-C029181,Cc1noc(C)c1S(=O)(=O)NC1CN(c2ccccn2)C1,train,8,0,1,46095 +pos,POS-C029182,Cc1noc(C2(C)CCN(C(=O)c3n[nH]c4c3C[C@H](C)O[C@@H]4C)CC2)n1,train,8,0,1,234010 +pos,POS-C029183,Cc1noc(C2(NC(=O)Cc3ccc(F)cc3)CCCCC2)n1,train,8,0,1,179324 +pos,POS-C029184,Cc1noc(C2(NC(=O)Cc3ccccc3C)CCCCC2)n1,train,8,0,1,227705 +pos,POS-C029185,Cc1noc(C2(NC(=O)Nc3ccc4c(c3)OCO4)CCCCC2)n1,train,8,0,1,181284 +pos,POS-C029186,Cc1noc(C2(NC(=O)c3ccc4ccccc4n3)CCCCC2)n1,train,8,0,1,254019 +pos,POS-C029187,Cc1noc(C2CC(F)CN2C(=O)Cn2nnc3ccccc32)n1,train,10,0,1,90284 +pos,POS-C029188,Cc1noc(C2CCCCN2C(=O)CCN2C(=O)C3C4CCC(O4)C3C2=O)n1,train,8,0,1,265707 +pos,POS-C029189,Cc1noc(C2CCCCN2C(=O)NC2CC3CC2C2CCCC32)n1,train,8,0,1,536727 +pos,POS-C029190,Cc1noc(C2CCCCN2CC(=O)Nc2nccs2)n1,train,8,0,1,47528 +pos,POS-C029192,Cc1noc(C2CCCN(C(=O)CCN3C(=O)COc4ccccc43)C2)n1,train,8,0,1,260402 +pos,POS-C029193,Cc1noc(C2CCCN(C(=O)CNC(=O)c3ccc(F)c(F)c3)C2)n1,train,8,0,1,170682 +pos,POS-C029194,Cc1noc(C2CCCN(C(=O)NCC3CCN(c4ccccc4)C3)C2)n1,train,16,0,1,298190 +pos,POS-C029196,Cc1noc(C2CCCN(C(=O)c3cn[nH]c3)C2)n1,train,5,0,1,27982 +pos,POS-C029199,Cc1noc(C2CCCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)C2)n1,train,5,0,1,513292 +pos,POS-C029201,Cc1noc(C2CCN(C(=O)C(Cc3ccccc3)NC(N)=O)CC2)n1,train,8,0,1,229495 +pos,POS-C029202,Cc1noc(C2CCN(C(=O)C3CCN(C(=O)N4CCCC4)CC3)CC2)n1,train,8,0,1,272113 +pos,POS-C029204,Cc1noc(C2CCN(C(=O)CN(C)C(=O)c3cccs3)CC2)n1,train,5,0,1,143861 +pos,POS-C029205,Cc1noc(C2CCN(C(=O)CNC(=O)c3ccccc3OC(F)F)CC2)n1,train,8,0,1,530050 +pos,POS-C029206,Cc1noc(C2CCN(C(=O)Nc3ccc4c(c3)NC(=O)C(C)O4)CC2)n1,train,5,0,1,475079 +pos,POS-C029207,Cc1noc(C2CCN(C(=O)c3ccc(CNC(N)=O)cc3)CC2)n1,train,10,0,1,525707 +pos,POS-C029208,Cc1noc(C2CCN(C(C(=O)O)c3ccccc3F)CC2)n1,train,8,0,1,517630 +pos,POS-C029209,Cc1noc(C2CCN(CC(=O)N3CCN(c4ccccc4F)CC3)CC2)n1,train,16,0,1,296359 +pos,POS-C029215,Cc1noc(C2CN(C(=O)c3cccs3)CC2c2ccccc2)n1,train,21,0,1,207274 +pos,POS-C029216,Cc1noc(C2CN(C(=O)c3cnn(-c4ccccc4)n3)C2)n1,train,5,0,1,88655 +pos,POS-C029218,Cc1noc(CC2(O)CCCN(C(=O)C3CC3)C2)n1,train,8,0,1,50167 +pos,POS-C029219,Cc1noc(CC2CCCN(C(=O)N[C@@H](C(C)C)C(F)(F)F)C2)n1,train,8,0,1,514930 +pos,POS-C029221,Cc1noc(CCNC(=O)CCCc2nc(=O)c3ccccc3[nH]2)n1,train,8,0,1,468749 +pos,POS-C029222,Cc1noc(CCNC(=O)NC2CCCc3ccccc32)n1,train,5,0,1,519275 +pos,POS-C029223,Cc1noc(CCNC(=O)NCC2(N3CCOCC3)CCCCC2)n1,train,8,0,1,197614 +pos,POS-C029224,Cc1noc(CCNC(=O)c2c(-n3cnnn3)sc(C)c2C)n1,train,5,0,1,451758 +pos,POS-C029226,Cc1noc(CN2CCC(O)(c3ccc(-c4ccccc4)cc3)CC2)n1,train,8,0,1,487362 +pos,POS-C029227,Cc1noc(CN2CCN(c3cc(C(C)(C)C)ncn3)CC2)n1,train,7,0,1,521255 +pos,POS-C029228,Cc1noc(CN2CCN(c3ccc(-c4ccccn4)nn3)CC2)n1,train,8,0,1,177841 +pos,POS-C029229,Cc1noc(CNC(=O)C2CC(=O)N(c3ccc(F)cc3)C2)n1,train,5,0,1,90192 +pos,POS-C029230,Cc1noc(CNC(=O)CN(C)c2nc3ccccc3s2)n1,train,8,0,1,64522 +pos,POS-C029231,Cc1noc(CNC(=O)COc2cccc3c2ccn3C(C)C)n1,train,5,0,1,469529 +pos,POS-C029235,Cc1noc(CNC(=O)c2c(-n3cnnn3)sc(C)c2C)n1,train,5,0,1,25728 +pos,POS-C029236,Cc1noc(CNC(=O)c2c(-n3cnnn3)sc3c2CCC3)n1,train,5,0,1,40711 +pos,POS-C029237,Cc1noc(COC2CCCN(C(=O)Cc3ccsc3)C2)n1,train,10,0,1,459364 +pos,POS-C029238,Cc1noc(COC2CCCN(C(=O)c3ccc(C#N)cc3)C2)n1,train,5,0,1,172611 +pos,POS-C029239,Cc1noc(COc2ccc(NC(=O)CCC3CCNC3)cc2)n1,train,5,0,1,188548 +pos,POS-C029240,Cc1noc(COc2ccccc2OCc2onc(C)c2Cl)c1Cl,train,5,0,1,119786 +pos,POS-C029242,Cc1noc(NC(=O)c2c(O)c3cccc4c3n(c2=O)CCC4)c1C,train,5,0,1,207671 +pos,POS-C029244,Cc1noc([C@@H]2[C@H](C(=O)N3CCCCCC3)C2(C)C)n1,train,8,0,1,112307 +pos,POS-C029245,Cc1noc([C@@H]2[C@H](C(=O)O)C2(C)C)n1,train,8,0,1,441280 +pos,POS-C029246,Cc1noc([C@H]2CCCO[C@@H]2C2CCN(C[C@@H](O)CO)CC2)n1,train,8,0,1,154593 +pos,POS-C029247,Cc1noc([C@H]2C[C@H](CNC(=O)Cc3ccc(F)cc3)[C@H](O)C2)n1,train,5,0,1,179380 +pos,POS-C029249,Cc1noc([C@H]2C[C@H](O)CN2CC2CCN(C(=O)CC(C)C)CC2)n1,train,8,0,1,237835 +pos,POS-C029250,Cc1noc2c1-c1ccc(-c3cnn(C)c3)cc1C(c1ccc(Cl)cc1)=N[C@H]2CC(N)=O,train,5,0,1,362205 +pos,POS-C029251,Cc1noc2c1N=C(c1ccc(F)cc1)CC(c1ccccc1)C2,train,8,0,1,276458 +pos,POS-C029252,Cc1noc2nc(-c3ccc(F)cc3)cc(C(=O)N3CCOC(c4cccc(F)c4)C3)c12,train,5,0,1,493467 +pos,POS-C029253,Cc1noc2nc(-c3ccco3)cc(C(=O)NCc3ccccc3Cn3cncn3)c12,train,8,0,1,329598 +pos,POS-C029255,Cc1noc2ncc(NC(=O)c3cccc(NS(C)(=O)=O)c3)cc12,train,5,0,1,88567 +pos,POS-C029256,Cc1noc2ncn(CC(=O)NCCCN3CCN(C4CCCCC4)CC3)c(=O)c12,train,8,0,1,326847 +pos,POS-C029257,Cc1noc2ncnc(N3CCC4(CNC(=O)C4)C3)c12,train,5,0,1,43816 +pos,POS-C029258,Cc1noc2ncnc(N3CCN(C(=O)Cc4ccccn4)CC3)c12,train,5,0,1,173349 +pos,POS-C029259,Cc1noc2ncnc(NC(CO)c3ccccc3OC(F)(F)F)c12,train,8,0,1,85865 +pos,POS-C029261,Cc1nocc1CNc1ccc(-c2cn3c(n2)CCCC3)cc1,train,8,0,1,218300 +pos,POS-C029264,Cc1nonc1CC(=O)N1CCN(C)CC1CC(C)C,train,8,0,1,79311 +pos,POS-C029265,Cc1nonc1CN1CCN(C(=O)c2cc(=O)c3cc(Cl)cc(Cl)c3o2)CC1,train,10,0,1,527728 +pos,POS-C029266,Cc1nsc(-c2nnc3n2CCN(C(=O)c2ccc(F)cc2)[C@@H]3C)n1,train,8,0,1,123800 +pos,POS-C029268,Cc1nsc(C)c1C(=O)N(C1CC1)C1COC1,train,5,0,1,29267 +pos,POS-C029269,Cc1nsc(C)c1C(=O)O,train,6,0,1,430201 +pos,POS-C029271,Cc1nsc(N2C3CCC2CC(n2cc(Cl)cn2)C3)n1,train,8,0,1,451811 +pos,POS-C029272,Cc1nsc(N2CC3C(=O)N(Cc4ccccc4)C(=O)C3C2)n1,train,8,0,1,128091 +pos,POS-C029273,Cc1nsc(N2CC3CN(Cc4ccccc4)CC3C2)n1,train,8,0,1,144250 +pos,POS-C029274,Cc1nsc(N2CCC(C(F)(F)F)C3(CCC3)C2)c1C#N,train,5,0,1,65823 +pos,POS-C029276,Cc1nsc(N2CCC(COc3ccncc3Cl)CC2)n1,train,5,0,1,454462 +pos,POS-C029277,Cc1nsc(N2CCC(N(C)S(=O)(=O)C3CC3)C2)n1,train,8,0,1,18528 +pos,POS-C029278,Cc1nsc(N2CCC(Oc3nccc(C(F)(F)F)n3)CC2)n1,train,8,0,1,41658 +pos,POS-C029279,Cc1nsc(N2CCC(S(=O)(=O)c3ccccc3)CC2)n1,train,8,0,1,68933 +pos,POS-C029280,Cc1nsc(N2CCCCC2CNS(C)(=O)=O)n1,train,8,0,1,5896 +pos,POS-C029281,Cc1nsc(N2CCN(C(=O)C3(NC(N)=O)CC3)CC2)n1,train,5,0,1,31821 +pos,POS-C029283,Cc1nsc(N2CCN(c3ccc(-c4cccnc4)nn3)CC2)n1,train,8,0,1,132405 +pos,POS-C029284,Cc1nsc(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)n1,train,8,0,1,41666 +pos,POS-C029286,Cc1nsc(N2CCN(c3nc(C(F)F)cc(=O)[nH]3)CC2)n1,train,8,0,1,449763 +pos,POS-C029288,Cc1nsc(NC(=O)N2CC3CCCC32)c1Cl,train,8,0,1,15473 +pos,POS-C029289,Cc1nsc(NC(=O)N2CCC(c3cnn(C)c3)CC2)c1C#N,train,8,0,1,101388 +pos,POS-C029290,Cc1nsc(NC2CC2)c1C(=O)N1CCC(N2CCCC2)C1,train,8,0,1,153018 +pos,POS-C029291,Cc1nsc(NC2CC2)c1C(=O)O,train,8,0,1,435105 +pos,POS-C029292,Cc1nsc2ncc(C(=O)N3CCC(C(=O)O)C3)cc12,train,5,0,1,40456 +pos,POS-C029294,Cc1nsc2ncn(Cc3ccc(CO)cc3)c(=O)c12,train,3,0,1,59520 +pos,POS-C029296,Cc1nscc1C(=O)N1CCC(n2cc(C(=O)O)nn2)C1,train,5,0,1,25664 +pos,POS-C029297,Cc1oc(-c2[nH]ncc2C(=O)N(C)C)cc1S(=O)(=O)N1CCN(c2ccccc2)CC1,train,8,0,1,320772 +pos,POS-C029298,Cc1oc(-c2[nH]ncc2C(=O)N(C)C)cc1S(=O)(=O)NCCCN(C)C,train,8,0,1,153873 +pos,POS-C029300,Cc1oc(-c2[nH]ncc2C(=O)N2CCCC2)cc1S(=O)(=O)NCc1cc(F)ccc1F,train,5,0,1,281694 +pos,POS-C029301,Cc1oc(-c2[nH]ncc2C(=O)N2CCOCC2)cc1S(=O)(=O)Nc1cccc(F)c1,train,13,0,2,248927 +pos,POS-C029302,Cc1oc(-c2ccc(Cl)cc2)nc1C(=O)O,train,8,0,1,448627 +pos,POS-C029303,Cc1oc(-c2ccc(Cl)cc2Cl)cc1C(=O)N1CCOCC1,train,5,0,1,122415 +pos,POS-C029304,Cc1oc(-c2ccc(NC(=O)CC(C)(C)C)cc2)nc1Cn1cccn1,train,6,0,1,293163 +pos,POS-C029306,Cc1oc(-c2cccc(C(F)(F)F)c2)nc1C(=O)NC1CCCc2nn(C)cc21,train,8,0,1,279616 +pos,POS-C029307,Cc1oc(-c2ccccc2)nc1C(=O)N1CCOC2(CCCOC2)C1,train,8,0,1,259253 +pos,POS-C029309,Cc1oc(-c2ccccc2)nc1CC(=O)Nc1ncc(C2CCNCC2)s1,train,8,0,1,287680 +pos,POS-C029310,Cc1oc(-c2ccccc2)nc1CC(=O)O,train,8,0,1,23161 +pos,POS-C029312,Cc1oc(-c2ccccc2)nc1CCNC(=O)c1cn(C)nc1C(F)(F)F,train,8,0,1,528648 +pos,POS-C029313,Cc1oc(-c2ccccc2)nc1CCNC(=O)c1cnn2ccncc12,train,8,0,1,243998 +pos,POS-C029314,Cc1oc(-c2ccccc2)nc1CSc1nc(=O)c2c([nH]1)CCCC2,train,5,0,1,249475 +pos,POS-C029315,Cc1oc(-c2ccccc2)nc1Cc1noc(-c2cccc(F)c2)n1,train,8,0,1,239362 +pos,POS-C029317,Cc1oc(-c2ccccc2F)nc1C(=O)NC1C(=O)NCCC1C,train,8,0,1,171047 +pos,POS-C029319,Cc1oc(-c2ccco2)nc1CC(=O)N1CCN(C(=O)Cn2cnnn2)CC1,train,5,0,1,524199 +pos,POS-C029322,Cc1oc(-c2cccs2)nc1CSc1ncnc2nc[nH]c12,train,5,0,1,56811 +pos,POS-C029323,Cc1oc(-c2ccn[nH]2)cc1S(=O)(=O)Nc1ccc(F)c(Cl)c1,train,5,0,1,56195 +pos,POS-C029324,Cc1oc(-c2ccsc2)nc1CN1CCC(N2CCCC2=O)CC1,train,8,0,1,227780 +pos,POS-C029325,Cc1oc(-c2cnn(C)c2)nc1C(=O)N1C[C@@H](CN)[C@H](c2ccccc2)C1,train,8,0,1,290479 +pos,POS-C029326,Cc1oc(-c2cnn(C)c2)nc1C(=O)NC1COc2cc(F)c(Br)cc21,train,5,0,1,158417 +pos,POS-C029328,Cc1oc(=O)oc1CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)c2n3C(C)S2)CC1,train,5,0,1,308295 +pos,POS-C029331,Cc1oc(C(=O)N2CCC[C@H](C(=O)O)C2)cc1S(=O)(=O)N1CCCC1,train,8,0,1,464131 +pos,POS-C029332,Cc1oc(C(=O)NCc2cccnc2)cc1S(=O)(=O)N(C)c1ccccc1,train,8,0,1,249645 +pos,POS-C029334,Cc1oc(C(=O)O)cc1S(=O)(=O)Nc1ccccc1-n1ccnn1,train,5,0,1,509211 +pos,POS-C029335,Cc1oc(C(C)C)cc1C(=O)N(C)Cc1ncn[nH]1,train,5,0,1,49225 +pos,POS-C029338,Cc1oc(C)c(C(=O)Nc2cnn(CC(=O)O)c2)c1C,train,5,0,1,43638 +pos,POS-C029342,Cc1oc(C2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)nc1C(=O)N1CCCC1,train,8,0,1,339791 +pos,POS-C029345,Cc1oc2cc3oc(=O)c(CC(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)O)c(C)c3cc2c1C,train,5,0,1,391169 +pos,POS-C029346,Cc1oc2cc3oc(=O)c(CC(=O)N[C@H](CC(C)C)C(=O)O)c(C)c3cc2c1-c1ccccc1,train,8,0,1,392133 +pos,POS-C029347,Cc1oc2cc3oc(=O)c(CCC(=O)N4CCN(c5ccccn5)CC4)c(C)c3cc2c1C,train,5,0,1,495793 +pos,POS-C029349,Cc1oc2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2c1C(=O)OC(C)C,train,8,0,1,331755 +pos,POS-C029351,Cc1oc2nc3c(c(=O)n(CCN4CCOCC4)c(=O)n3C)n2c1C,train,6,0,1,146859 +pos,POS-C029352,Cc1oc2nc3c(c(NC(=O)CN4CCCC4=O)c2c1C)CCCC3,train,8,0,1,262068 +pos,POS-C029353,Cc1oc2nc[nH]c(=O)c2c1C(=O)NC(C)C(=O)O,train,5,0,1,11871 +pos,POS-C029355,Cc1oc2ncn(C)c(=O)c2c1C(=O)O,train,8,0,1,445837 +pos,POS-C029356,Cc1oc2ncnc(N3CCOCC3)c2c1C(=O)N1CCN(c2ccccn2)CC1,train,8,0,1,318914 +pos,POS-C029357,Cc1occ(C(F)(F)F)c1C(=O)NCC1(C(=O)O)CC1,train,5,0,1,23663 +pos,POS-C029358,Cc1occc(=O)c1O,train,5,0,1,429967 +pos,POS-C029359,Cc1occc(=O)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,train,8,0,1,505970 +pos,POS-C029364,Cc1occc1-c1nn2c(CSCc3ccccc3)nnc2s1,train,8,0,1,121740 +pos,POS-C029365,Cc1occc1-c1nnc(SC2=CS(=O)(=O)c3ccccc32)o1,train,5,0,1,81255 +pos,POS-C029367,Cc1occc1-c1nnc(SCC2CCCN(C)C2=O)o1,train,8,0,1,69073 +pos,POS-C029368,Cc1occc1-c1nnc2sc(-c3cc(CC(C)C)[nH]n3)nn12,train,8,0,1,94574 +pos,POS-C029370,Cc1occc1-c1nnc2sc(C3COc4ccccc4O3)nn12,train,5,0,1,117663 +pos,POS-C029371,Cc1occc1-c1nnc2sc(CCc3ccccc3)nn12,train,13,0,2,121610 +pos,POS-C029372,Cc1occc1C(=O)N1CCC(CC(=O)N2CCCC2)CC1,train,8,0,1,192474 +pos,POS-C029373,Cc1occc1C(=O)NC1(C(=O)O)CCC1,train,5,0,1,15095 +pos,POS-C029374,Cc1occc1C(=O)NC1(C(=O)O)CCCC1,train,8,0,1,450315 +pos,POS-C029376,Cc1occc1C(=O)NC1CCN(C(=O)C(c2ccccc2)N(C)C)CC1,train,8,0,1,322998 +pos,POS-C029377,Cc1occc1C(=O)NCCCCNC(=O)c1ccoc1C,train,8,0,1,142881 +pos,POS-C029378,Cc1occc1C(=O)NCCN1CCOC(C)(C)C1,train,8,0,1,511385 +pos,POS-C029379,Cc1occc1C(=O)NNC(=O)COc1ccc2ccccc2c1,train,5,0,1,204420 +pos,POS-C029382,Cc1occc1C(=O)Nc1nn(Cc2ccc(C(F)(F)F)cc2)c2ccccc12,train,8,0,1,541197 +pos,POS-C029386,Cc1ocnc1C(=O)Nc1ccc(Cc2ccncc2)cc1,train,8,0,1,162120 +pos,POS-C029388,Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N1CCOCC1,train,5,0,1,86788 +pos,POS-C029389,Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NC(C)(C)C,train,5,0,1,91875 +pos,POS-C029394,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)NCc1ccccc1,train,5,0,1,199712 +pos,POS-C029395,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O,train,3,0,1,478079 +pos,POS-C029396,Cc1onc(-c2ccccc2)c1-c1nnc(CN2CCN(C3CCCC3)CC2)o1,train,8,0,1,342326 +pos,POS-C029397,Cc1onc(-c2ccccc2)c1C(=O)N/N=C/c1ccncc1,train,8,0,1,160041 +pos,POS-C029398,Cc1onc(-c2ccccc2)c1C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1,train,1,0,1,306411 +pos,POS-C029399,Cc1onc(-c2ccccc2)c1C(=O)N1c2ccc(F)cc2CCC1C,train,8,0,1,541457 +pos,POS-C029400,Cc1onc(-c2ccccc2)c1C(=O)NC(C)C1CC2CCC1C2,train,5,0,1,292426 +pos,POS-C029401,Cc1onc(-c2ccccc2)c1C(=O)NC(C)CCc1ccccc1,train,8,0,1,313047 +pos,POS-C029402,Cc1onc(-c2ccccc2)c1C(=O)NCCCn1ccnc1,train,8,0,1,172201 +pos,POS-C029403,Cc1onc(-c2ccccc2)c1C(=O)NNC(=O)NC1CCCCC1,train,8,0,1,225844 +pos,POS-C029407,Cc1onc(-c2ccccc2)c1C(=O)Nc1nnc(C(C)C)s1,train,8,0,1,128083 +pos,POS-C029408,Cc1onc(-c2ccccc2)c1C(=O)Nc1nncn1C1CC1,train,8,0,1,461813 +pos,POS-C029409,Cc1onc(-c2ccccc2Cl)c1C(=O)N(C)c1ccc(Cl)cc1,train,5,0,1,527238 +pos,POS-C029410,Cc1onc(-c2ccccc2Cl)c1C(=O)N(C)c1ccccc1,train,8,0,1,527447 +pos,POS-C029411,Cc1onc(-c2ccccc2Cl)c1C(=O)N1C(C)CCCC1C,train,8,0,1,220068 +pos,POS-C029412,Cc1onc(-c2ccccc2Cl)c1C(=O)N1CC(C)CC(C)C1,train,8,0,1,220060 +pos,POS-C029413,Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCN(Cc2nc(C3CC3)cs2)CC1,train,5,0,1,335405 +pos,POS-C029414,Cc1onc(-c2ccccc2Cl)c1C(=O)NC1=NCCS1,train,5,0,1,57326 +pos,POS-C029416,Cc1onc(-c2ccccc2Cl)c1C(=O)NCc1ccsc1,train,5,0,1,118562 +pos,POS-C029417,Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1ccc2c(c1)OCC(C)(C)C(=O)N2C,train,7,0,1,350446 +pos,POS-C029419,Cc1onc(C(=O)N2CCN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)CC2)c1[N+](=O)[O-],train,8,0,1,489298 +pos,POS-C029420,Cc1onc(C2CCCCC2)c1C(=O)O,train,5,0,1,16920 +pos,POS-C029421,Cc1onc(N)c1S(=O)(=O)N(C)c1ccc(C(C)(C)C)cc1,train,5,0,1,108685 +pos,POS-C029423,Cc1onc(N)c1S(=O)(=O)N1Cc2ccccc2C(c2ccccc2)C1,train,5,0,1,249530 +pos,POS-C029424,Cc1oncc1-c1nn2c(Cc3ccccc3F)nnc2s1,train,5,0,1,508787 +pos,POS-C029425,Cc1oncc1C(=O)N(CCc1cccs1)Cc1ccoc1,train,5,0,1,127378 +pos,POS-C029428,Cc1oncc1C(=O)NCc1nc(N(C)C)nc(N2CCCCC2)n1,train,8,0,1,151871 +pos,POS-C029429,Cc1oncc1C(=O)Nc1ccc(NC(=O)C2CC23CCNCC3)cc1,train,8,0,1,260256 +pos,POS-C029430,Cc1oncc1C(=O)Nc1ccc2c(c1)N(C(=O)C1CCCC1)CC2,train,5,0,1,256423 +pos,POS-C029431,Cc1oncc1CN1CC2C(=O)N(c3ccccc3)C(=O)C2C1,train,8,0,1,167796 +pos,POS-C029433,Cc1oncc1CN1CCCC(c2nnc(-c3ccccc3F)s2)C1,train,5,0,1,213337 +pos,POS-C029434,Cc1oncc1CN1CCN(c2cc(-n3cccn3)ncn2)CC1,train,8,0,1,518897 +pos,POS-C029435,Cc1oncc1CN1CCN(c2ccc(N(C)C)nn2)CC1,train,8,0,1,111460 +pos,POS-C029436,Cc1oncc1CN1CCN(c2nccc(C(F)(F)F)n2)CC1,train,8,0,1,509974 +pos,POS-C029437,Cc1oncc1CNC(=O)c1ccc(Oc2ccccc2)cc1,train,5,0,1,204240 +pos,POS-C029439,Cc1sc(-c2cc(C(F)(F)F)[nH]n2)cc1S(=O)(=O)N1CC=C(c2ccccc2)CC1,train,5,0,1,277389 +pos,POS-C029440,Cc1sc(-c2ccc(C(F)(F)F)cc2)nc1C(=O)N1CC[C@H](N)C1,train,8,0,1,126268 +pos,POS-C029441,Cc1sc(-c2ccco2)nc1C(=O)N(C)C(C)C(=O)O,train,8,0,1,507435 +pos,POS-C029443,Cc1sc(-c2ccn[nH]2)cc1NC(=O)CCc1ccccc1,train,13,0,2,168320 +pos,POS-C029444,Cc1sc(-c2ccn[nH]2)cc1NC(=O)c1cccc(N(C)C)c1,train,8,0,1,172968 +pos,POS-C029445,Cc1sc(-c2nnc(C(=O)N3CCCC3)o2)cc1S(=O)(=O)N1CCN(C)CC1,train,5,0,1,191586 +pos,POS-C029446,Cc1sc(-c2nnc(C(=O)N3CCCC3)o2)cc1S(=O)(=O)NCc1cccnc1,train,5,0,1,215198 +pos,POS-C029447,Cc1sc(-c2nnc(C3CC3)o2)cc1NC(=O)C1CCC1,train,5,0,1,96374 +pos,POS-C029448,Cc1sc(-c2noc(C(C)C)n2)cc1S(=O)(=O)N1CCC(C(=O)N(C)Cc2ccco2)CC1,train,5,0,1,343512 +pos,POS-C029451,Cc1sc(-c2noc(C3CCC3)n2)cc1S(=O)(=O)N1CCC(C(=O)N2CCCCC2)CC1,train,5,0,1,345276 +pos,POS-C029452,Cc1sc(-n2cnnn2)c(C(=O)NCCN2CCOCC2)c1C,train,5,0,1,76220 +pos,POS-C029453,Cc1sc(-n2cnnn2)c(C(=O)NCCNc2ncccn2)c1C,train,5,0,1,67663 +pos,POS-C029455,Cc1sc(-n2cnnn2)c(C(=O)NCc2cc(F)cc3c2OCOC3)c1C,train,5,0,1,466485 +pos,POS-C029456,Cc1sc(-n2cnnn2)c(C(=O)NCc2ccccn2)c1C,train,5,0,1,62224 +pos,POS-C029457,Cc1sc(/N=C/c2ccc(Br)s2)c(C(N)=O)c1C,train,5,0,1,22159 +pos,POS-C029459,Cc1sc(C(=O)O)cc1CN(C)C(C)c1ccc(S(N)(=O)=O)cc1,train,5,0,1,519013 +pos,POS-C029460,Cc1sc(C(=O)O)cc1CN(C)CC1COc2ccccc2O1,train,16,0,1,178081 +pos,POS-C029462,Cc1sc(C(=O)O)cc1CN1CCCC(n2cncn2)C1,train,5,0,1,72113 +pos,POS-C029463,Cc1sc(C(C)NC(=O)C2CCCCN2)nc1-c1ccc(Cl)cc1,train,8,0,1,223459 +pos,POS-C029464,Cc1sc(C)c(-c2ccncn2)c1I,train,16,0,2,9181 +pos,POS-C029465,Cc1sc(C)c(C(=O)NC2(c3ccc(C(=O)O)cc3)CC2)c1Cc1ccc(C(F)(F)F)cc1,train,8,0,1,550166 +pos,POS-C029467,Cc1sc(C)c(CN2CCCCC2)c1CN1CCCCC1,train,16,0,2,532163 +pos,POS-C029468,Cc1sc(C)c(S(=O)(=O)N2CCC3(CC2)OCCO3)c1-c1cc(C(F)(F)F)on1,train,5,0,1,174446 +pos,POS-C029470,Cc1sc(CC(=O)O)nc1-c1ccco1,train,8,0,1,9941 +pos,POS-C029471,Cc1sc(CCNC(=O)c2ccc(C(F)(F)F)nc2)nc1-c1ccccc1,train,6,0,1,241322 +pos,POS-C029474,Cc1sc(NC(=O)C2CC2)nc1-c1ccc2c(c1)N(C)C(=O)CO2,train,8,0,1,167994 +pos,POS-C029475,Cc1sc(NC(=O)C2CC3CCC2C3)nc1-c1ccccc1,train,8,0,1,218205 +pos,POS-C029478,Cc1sc(NC(=O)COc2ccc(Cl)cc2)nc1-c1ccc2c(c1)NC(=O)C(C)O2,train,5,0,1,304912 +pos,POS-C029479,Cc1sc(NC(=O)CSc2nnc3sc4ccccc4n23)c(C#N)c1C,train,5,0,1,158235 +pos,POS-C029480,Cc1sc(NC(=O)Cn2nc(C(F)(F)F)cc2C)c(C(=O)OC(C)C)c1C,train,5,0,1,179032 +pos,POS-C029482,Cc1sc(NC(=O)c2ccccc2)c(C(=O)N2CCOCC2)c1C,train,8,0,1,217813 +pos,POS-C029483,Cc1sc(NC(=O)c2ccccc2F)c(CN2CCCC2)c1C,train,5,0,1,474707 +pos,POS-C029484,Cc1sc(NC(=O)c2cccnc2Cl)nc1-c1ccccc1,train,8,0,1,117169 +pos,POS-C029486,Cc1sc(NC(=O)c2nccn3ccnc23)nc1-c1ccc2c(c1)CCC(=O)N2,train,8,0,1,537313 +pos,POS-C029487,Cc1sc(NC(=S)NC(=O)C2CCCCC2)c(C(N)=O)c1C,train,5,0,1,108522 +pos,POS-C029488,Cc1sc(NC(=S)NC(=O)CC(C)C)c(C(N)=O)c1C,train,5,0,1,50076 +pos,POS-C029489,Cc1sc(NC(=S)NC(=O)c2ccccc2)c(C#N)c1C,train,5,0,1,456332 +pos,POS-C029490,Cc1sc(NC(=S)NC(=O)c2ccco2)c(C(N)=O)c1C,train,5,0,1,40503 +pos,POS-C029491,Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCCC(=O)NCc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)c1nnc(C)n1-2,train,4,0,1,418791 +pos,POS-C029492,Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCCCCCCCNC(=O)C[C@@H]1N=C(c3ccc(Cl)cc3)c3c(sc(C)c3C)-n3c(C)nnc31)c1nnc(C)n1-2,train,4,0,1,556613 +pos,POS-C029493,Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCCCCCNC(=O)COc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)c1nnc(C)n1-2,train,5,0,1,420582 +pos,POS-C029494,Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCNC(=O)COc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)c1nnc(C)n1-2,train,8,0,1,499349 +pos,POS-C029495,Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCN1CCN(C)CC1)c1nnc(C)n1-2,train,6,0,1,395228 +pos,POS-C029496,Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)Nc1ccc(O)cc1)c1nnc(C)n1-2,train,6,0,1,374281 +pos,POS-C029498,Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)O)c1nnc(C)n1-2,train,8,0,1,242995 +pos,POS-C029499,Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)OC(C)(C)C)C(=O)N2,train,8,0,1,315069 +pos,POS-C029501,Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(N)=O)c1nnc(C)n1-2,train,8,0,1,245011 +pos,POS-C029502,Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC=O)c1nnc(C)n1-2,train,5,0,1,243033 +pos,POS-C029505,Cc1sc2ccn(C)c(=O)c2c1C(=O)NC(C)c1ccccc1,train,8,0,1,210039 +pos,POS-C029507,Cc1sc2ccn(CC(C)C)c(=O)c2c1C(=O)N1CCCCCC1,train,5,0,1,268286 +pos,POS-C029510,Cc1sc2nc(-c3nccs3)[nH]c(=O)c2c1-c1ccc(F)cc1,train,5,0,1,116001 +pos,POS-C029511,Cc1sc2nc(C(C)N3C[C@@H](N)[C@H](c4ccccc4)C3)[nH]c(=O)c2c1C,train,8,0,1,539996 +pos,POS-C029512,Cc1sc2nc(C)n(NC(=O)c3ccc(COCC(F)(F)F)cc3)c(=O)c2c1C,train,6,0,1,245235 +pos,POS-C029513,Cc1sc2nc(CN3CCN4C(=O)NC(=O)C4C3)[nH]c(=O)c2c1C,train,5,0,1,97463 +pos,POS-C029515,Cc1sc2nc(CNc3ccccc3Cl)[nH]c(=O)c2c1C,train,5,0,1,87034 +pos,POS-C029516,Cc1sc2nc(CS(=O)(=O)c3ccccc3)[nH]c(=O)c2c1C,train,5,0,1,456580 +pos,POS-C029519,Cc1sc2nc(SCC(=O)N3CCCC3)[nH]c(=O)c2c1C,train,5,0,1,68941 +pos,POS-C029520,Cc1sc2nc(SCC(=O)N3CCCCCC3)n(C)c(=O)c2c1C,train,8,0,1,189927 +pos,POS-C029524,Cc1sc2nc3n(c(=O)c2c1C)N=C(c1cccs1)CS3,train,13,0,2,508909 +pos,POS-C029525,Cc1sc2ncc(C(=O)O)c(=O)n2c1C,train,8,0,1,445816 +pos,POS-C029526,Cc1sc2ncn(/N=C/c3c(F)cccc3F)c(=O)c2c1C,train,8,0,1,82506 +pos,POS-C029528,Cc1sc2ncn(C)c(=O)c2c1-c1ccc(Br)cc1,train,5,0,1,453285 +pos,POS-C029529,Cc1sc2ncn(CC(=O)N3CCC(C)CC3)c(=O)c2c1-c1ccc(Br)cc1,train,5,0,1,312066 +pos,POS-C029534,Cc1sc2ncnc(N3CCN(c4ccccn4)CC3)c2c1-c1ccc(F)cc1,train,8,0,1,489363 +pos,POS-C029537,Cc1sc2ncnc(NCCCN3CCOCC3)c2c1C,train,8,0,1,514865 +pos,POS-C029538,Cc1sc2ncnc(NCc3ccc4c(c3)OCO4)c2c1C,train,8,0,1,124182 +pos,POS-C029539,Cc1sc2ncnc(NCc3nccn3C(F)F)c2c1C,train,8,0,1,39745 +pos,POS-C029540,Cc1sc2ncnc(SCC(=O)c3ccccc3F)c2c1C,train,8,0,1,461320 +pos,POS-C029541,Cc1scc(C(=O)N/N=C/c2ccc(OCC(C)C)cc2)c1C,train,8,0,1,475302 +pos,POS-C029542,Cc1scc(C(=O)NS(=O)(=O)c2cnc3n2CCC3)c1C,train,5,0,1,507547 +pos,POS-C029544,Cl/C(=C\n1cncn1)c1ccc(Cl)cc1Cl,train,5,0,1,6287 +pos,POS-C029545,ClC1(CNc2ccccc2)CCN(Cc2ccccc2)CC1,train,5,0,1,261219 +pos,POS-C029546,ClC1(Cl)CC1CNc1ncnc2c1nnn2Cc1ccccc1,train,5,0,1,86801 +pos,POS-C029547,ClC1CSc2nc(-c3ccccc3)c(-c3ccccc3)n2C1,train,5,0,1,201470 +pos,POS-C029549,Clc1cc(Br)ccc1-c1ccc(CNc2ncn[nH]2)o1,train,5,0,1,35625 +pos,POS-C029550,Clc1cc(Br)ccc1OCCCCN1CCCC1,train,8,0,1,72860 +pos,POS-C029552,Clc1cc(CNCc2cccnc2)ccc1OCc1ccccc1,train,8,0,1,279154 +pos,POS-C029553,Clc1cc(Cl)cc(-c2ccc(CNCc3ccccn3)o2)c1,train,5,0,1,158560 +pos,POS-C029554,Clc1cc(N2CCOCC2)nc(N2CCOCC2)n1,train,5,0,1,30104 +pos,POS-C029556,Clc1cc2c(NC3CCCC3)nnc(-c3ccncc3)c2cc1Cl,train,6,0,1,202896 +pos,POS-C029557,Clc1cc2c(nn1)OCCO2,train,16,0,1,429543 +pos,POS-C029558,Clc1ccc(-c2cc3c(N4CCN(C5CCCCC5)CC4)nccn3n2)cc1,train,5,0,1,340503 +pos,POS-C029559,Clc1ccc(-c2ccc(CNCCOc3ccccn3)o2)cc1,train,5,0,1,528476 +pos,POS-C029562,Clc1ccc(-c2csc3ncnc(N4CCOCC4)c23)cc1,train,7,0,1,120104 +pos,POS-C029563,Clc1ccc(-c2nc(CN3CCOC4CCCCC43)co2)cc1,train,8,0,1,220052 +pos,POS-C029565,Clc1ccc(-c2nn(Cc3ccccc3)c3c2CCNCC3)cc1,train,5,0,1,281370 +pos,POS-C029566,Clc1ccc(-c2nn3c(-c4ccncc4)nnc3s2)c(Cl)c1,train,5,0,1,80108 +pos,POS-C029567,Clc1ccc(-c2nnc(-c3cccnc3N3CCN(c4ccccn4)CC3)o2)cc1,train,5,0,1,330057 +pos,POS-C029568,Clc1ccc(-c2nnc(CCc3ccccc3)o2)c(Cl)c1,train,5,0,1,460769 +pos,POS-C029569,Clc1ccc(-c2noc(C3CCNCC3)n2)cc1,train,8,0,1,451389 +pos,POS-C029570,Clc1ccc(-n2ncc3c(NCc4ccccc4)ncnc32)cc1,train,8,0,1,471896 +pos,POS-C029572,Clc1ccc(C(Cn2ccnc2)OCc2c(Cl)cccc2Cl)c(Cl)c1,train,13,0,1,199652 +pos,POS-C029573,Clc1ccc(C(Cn2ccnc2)OCc2ccc(Sc3ccccc3)cc2)c(Cl)c1,train,16,0,1,362147 +pos,POS-C029575,Clc1ccc(C(Cn2ccnc2)OCc2csc3c(Cl)cccc23)c(Cl)c1,train,13,0,1,274327 +pos,POS-C029576,Clc1ccc(C(OCCN2CCCCC2)c2ccccc2)cc1,train,16,0,1,291760 +pos,POS-C029577,Clc1ccc(C2(c3ccc(-c4cn[nH]c4)cc3)CCNCC2)cc1,train,10,0,1,281375 +pos,POS-C029578,Clc1ccc(C23CNCC2C3)cc1Cl,train,5,0,1,11139 +pos,POS-C029579,Clc1ccc(C2=CSc3nnc(Cc4ccccc4)n3N2)cc1,train,8,0,1,157534 +pos,POS-C029580,Clc1ccc(C2C=C(c3cccs3)Nc3nnnn32)cc1,train,5,0,1,55310 +pos,POS-C029581,Clc1ccc(C2CC(c3ccco3)n3ncnc3N2)cc1Cl,train,10,0,2,455970 +pos,POS-C029582,Clc1ccc(C2CCCN2c2ncnc3[nH]ccc23)cc1,train,5,0,1,516239 +pos,POS-C029587,Clc1ccc(CNc2ncnc3ccc(Cl)cc23)cc1,train,8,0,1,82072 +pos,POS-C029588,Clc1ccc(CO/N=C(\Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1,train,13,0,1,198681 +pos,POS-C029589,Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1,train,21,0,1,199647 +pos,POS-C029590,Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1,train,23,0,1,201233 +pos,POS-C029592,Clc1ccc(COc2cccc(CNCc3ccccn3)c2)cc1,train,8,0,1,279162 +pos,POS-C029593,Clc1ccc(COc2cccc(CNc3ncn[nH]3)c2)c(Cl)c1,train,8,0,1,119846 +pos,POS-C029594,Clc1ccc(COc2ccccc2CNCC2CCCO2)cc1,train,8,0,1,258157 +pos,POS-C029596,Clc1ccc(CSc2ccc(-c3ccccn3)nn2)cc1,train,5,0,1,460774 +pos,POS-C029597,Clc1ccc(CSc2nnc(-c3cnccn3)n2Cc2ccco2)c(Cl)c1,train,7,0,1,198658 +pos,POS-C029600,Clc1ccc(Cc2nnc3sc(-c4cccs4)nn23)cc1,train,5,0,1,80642 +pos,POS-C029601,Clc1ccc(Cc2noc(CC3CC4CCC(C3)N4)n2)cc1,train,8,0,1,468964 +pos,POS-C029603,Clc1ccc(Cl)c(-c2ccc(CNn3cnnc3)o2)c1,train,8,0,1,35774 +pos,POS-C029605,Clc1ccc(Cn2ncc3c(N4CCCCC4)ncnc32)cc1,train,5,0,1,170327 +pos,POS-C029606,Clc1ccc(N/N=C(/c2ccccc2)c2ccccn2)nc1,train,8,0,1,157475 +pos,POS-C029608,Clc1ccc(N2CCC(Nc3cnccn3)C2)cc1Cl,train,5,0,1,60266 +pos,POS-C029609,Clc1ccc(N2CCN(Cc3c[nH]c4ncccc34)CC2)cc1,train,5,0,1,212582 +pos,POS-C029612,Clc1ccc(N2CCN(c3cnccn3)CC2)cc1Cl,train,5,0,1,60271 +pos,POS-C029613,Clc1ccc(N2CCN(c3nc4ccccc4nc3Cl)CC2)cc1,train,5,0,1,202904 +pos,POS-C029616,Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1,train,6,0,1,274422 +pos,POS-C029617,Clc1ccc(OCCCCn2cnc3ccccc32)cc1,train,8,0,1,467383 +pos,POS-C029618,Clc1ccc(OCCCN2CCCCC2)c2ccccc12,train,13,0,1,223520 +pos,POS-C029619,Clc1ccc(OCCN2CCN(c3nc4ccccc4c4nc(-c5ccncc5)nn34)CC2)cc1,train,5,0,1,383992 +pos,POS-C029620,Clc1ccc(OCCSCc2nc3ccccc3[nH]2)cc1,train,8,0,1,122605 +pos,POS-C029621,Clc1ccc(OCCSc2ncnc3ccccc23)cc1,train,8,0,1,118646 +pos,POS-C029622,Clc1ccc(OC[C@@H]2C[C@H]3C[C@H]3N2)cn1,train,8,0,1,14036 +pos,POS-C029623,Clc1ccc(OC[C@H]2CCN2)cn1,train,5,0,1,502429 +pos,POS-C029625,Clc1ccc(OCc2ccccc2Cl)c(CNc2ncn[nH]2)c1,train,8,0,1,119854 +pos,POS-C029626,Clc1ccc(OCc2nn3c(-c4ccncc4)nnc3s2)c(Cl)c1,train,5,0,1,115551 +pos,POS-C029627,Clc1ccc(SCC#CCSc2ccc(Cl)cn2)nc1,train,13,0,2,55154 +pos,POS-C029628,Clc1ccc(SCCN2CCc3ccccc3C2)cc1,train,8,0,1,523579 +pos,POS-C029631,Clc1ccc([C@]23CNC[C@H]2C3)cc1Cl,train,5,0,1,11134 +pos,POS-C029633,Clc1ccc2c(c1)C(C1=NCCN1)c1ccccc1CS2,train,13,0,2,161295 +pos,POS-C029634,Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2,train,16,0,1,163286 +pos,POS-C029636,Clc1ccc2c(c1)C=Nc1c(ncnc1N1CCOCC1)O2,train,5,0,1,512384 +pos,POS-C029639,Clc1ccc2c(c1Cl)OCCCC2NCc1nnnn1C1CC1,train,5,0,1,94965 +pos,POS-C029642,Clc1ccc2nc(Cl)c(NCc3ccccn3)nc2c1,train,13,0,2,55167 +pos,POS-C029643,Clc1ccc2nc(N3CC(N4CC5CCCC5C4)C3)cnc2c1,train,8,0,1,474554 +pos,POS-C029645,Clc1ccc2nc(N3CCc4sccc4C3)cnc2c1,train,5,0,1,83368 +pos,POS-C029646,Clc1ccc2nc(NC3CCN(C4CCOCC4)C3)oc2c1,train,8,0,1,141348 +pos,POS-C029647,Clc1ccc2nc(Sc3ncccn3)c(Sc3ncccn3)nc2c1,train,5,0,1,155547 +pos,POS-C029649,Clc1ccc2ncnc(N3CCN(c4cnsn4)CC3)c2c1,train,5,0,1,59163 +pos,POS-C029650,Clc1ccc2ncnc(NCc3ccc4c(c3)OCO4)c2c1,train,5,0,1,116966 +pos,POS-C029651,Clc1ccc2nsnc2c1NC1=NCCN1,train,27,0,1,445052 +pos,POS-C029652,Clc1ccc2oc(Cc3nc4cc(Cl)ccc4o3)nc2c1,train,1,0,1,515461 +pos,POS-C029653,Clc1ccc2oc(N3CC(COc4cccnc4)C3)nc2c1,train,5,0,1,515869 +pos,POS-C029656,Clc1cccc(-c2cc3c(N4CCN(Cc5ccc6c(c5)OCO6)CC4)nccn3n2)c1,train,5,0,1,363479 +pos,POS-C029657,Clc1cccc(-c2ccc(CNCC3CCNCC3)o2)c1,train,8,0,1,182074 +pos,POS-C029658,Clc1cccc(-c2ccc(CNCCCn3ccnc3)o2)c1,train,13,0,1,170135 +pos,POS-C029661,Clc1cccc(-c2nnc(NC3CCN(C4CC4)CC3)o2)c1,train,5,0,1,136900 +pos,POS-C029662,Clc1cccc(-c2nnc3sc(-c4cnccn4)nn23)c1,train,5,0,1,54055 +pos,POS-C029665,Clc1cccc(C(c2ccc3nc[nH]c3c2)n2ccnc2)c1,train,5,0,1,157500 +pos,POS-C029667,Clc1cccc(CN2CCN(Cc3cccnc3)CC2)c1,train,7,0,1,178365 +pos,POS-C029668,Clc1cccc(CN=C2Nc3ccccc3NC23CCNCC3)c1,train,21,0,1,254914 +pos,POS-C029670,Clc1cccc(CNCc2ccc3c(c2)OCO3)c1Cl,train,8,0,1,85097 +pos,POS-C029671,Clc1cccc(COc2ccccc2CNc2ncn[nH]2)c1,train,8,0,1,122748 +pos,POS-C029672,Clc1cccc(COc2cncc(N3CCNCC3)n2)c1,train,5,0,1,95287 +pos,POS-C029673,Clc1cccc(CSc2ccc(-c3ccco3)nn2)c1,train,8,0,1,82397 +pos,POS-C029674,Clc1cccc(CSc2ncn(-c3ccccc3)n2)c1,train,5,0,1,83387 +pos,POS-C029676,Clc1cccc(Cl)c1CNCCCN1CCOCC1,train,8,0,1,455082 +pos,POS-C029678,Clc1cccc(Cl)c1COc1cccc(CNc2ncn[nH]2)c1,train,5,0,1,119862 +pos,POS-C029679,Clc1cccc(Cl)c1CSc1nnc(-c2ccc[nH]2)o1,train,5,0,1,54589 +pos,POS-C029681,Clc1cccc(Cl)c1CSc1nnc(CN2CCOCC2)n1-c1ccccc1,train,8,0,1,281250 +pos,POS-C029683,Clc1cccc(N2C=Nn3c(nnc3SCc3ccccc3)C2)c1,train,8,0,1,465784 +pos,POS-C029684,Clc1cccc(N2CCN(Cc3ccncc3)CC2)c1Cl,train,8,0,1,517049 +pos,POS-C029686,Clc1cccc(N2CCN(c3nnc(C4CC4)s3)CC2)c1,train,5,0,1,95423 +pos,POS-C029687,Clc1cccc(Nc2nc3nonc3nc2N2CCCCC2)c1,train,4,0,1,89601 +pos,POS-C029692,Clc1cccc2sc(N3CCN(c4ccccn4)CC3)nc12,train,8,0,1,122885 +pos,POS-C029693,Clc1ccccc1-c1[nH]ncc1-c1nnnn1-c1ccccc1,train,8,0,1,460696 +pos,POS-C029695,Clc1ccccc1-c1nnc2n1N=C(c1cccs1)CS2,train,8,0,1,80647 +pos,POS-C029696,Clc1ccccc1-c1noc(Cc2nc(-c3ccc4c(c3)OCO4)cs2)n1,train,8,0,1,238638 +pos,POS-C029697,Clc1ccccc1-n1ncc2c(NC3CCCC3)ncnc21,train,8,0,1,125812 +pos,POS-C029698,Clc1ccccc1-n1ncc2c(NCc3ccco3)ncnc21,train,8,0,1,117217 +pos,POS-C029699,Clc1ccccc1-n1ncc2c1ncn1nc(-c3ccco3)nc21,train,16,0,1,155531 +pos,POS-C029700,Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1,train,5,0,1,328495 +pos,POS-C029703,Clc1ccccc1C1Nn2c(Cc3ccccc3)nnc2S1,train,10,0,1,461205 +pos,POS-C029704,Clc1ccccc1CN1CCCN(c2ncccc2-c2nc(C3CC3)no2)CC1,train,8,0,1,545292 +pos,POS-C029705,Clc1ccccc1CN1CCc2sccc2C1,train,32,0,1,60654 +pos,POS-C029707,Clc1ccccc1COc1ccc(CNCc2ccccn2)cc1,train,8,0,1,279146 +pos,POS-C029708,Clc1ccccc1COc1cccc(CNCc2cccnc2)c1,train,8,0,1,279130 +pos,POS-C029709,Clc1ccccc1COc1ccccc1CNCc1ccncc1,train,8,0,1,279122 +pos,POS-C029710,Clc1ccccc1CSc1nncn1NCc1ccccc1,train,5,0,1,122880 +pos,POS-C029711,Clc1ccccc1Cn1cc(I)cn1,train,13,0,1,447518 +pos,POS-C029712,Clc1ccccc1Cn1nnc2c(N3CCCCC3)ncnc21,train,8,0,1,129931 +pos,POS-C029713,Clc1ccccc1N1CCN(c2cc(C3CC3)ncn2)CC1,train,6,0,1,523861 +pos,POS-C029715,Clc1ccccc1Nc1ncnc2sc3c(c12)CCC3,train,13,0,2,83361 +pos,POS-C029717,Clc1ccccc1Oc1ncccc1CN1CCCCC1,train,8,0,1,173962 +pos,POS-C029718,Clc1cccnc1N1CC2CN(Cc3ccccc3)CC2C1,train,8,0,1,216035 +pos,POS-C029719,Clc1cnc(N2CCC(N3CCc4sccc4C3)CC2)nc1,train,8,0,1,518655 +pos,POS-C029720,Clc1cnc(N2CCC3CN(c4ccccn4)CC32)nc1,train,8,0,1,92259 +pos,POS-C029721,Clc1cnc(N2CCCC(c3nc4ccccc4o3)C2)nc1,train,5,0,1,122735 +pos,POS-C029724,Clc1cnc(NCC(c2ccsc2)c2ccco2)nc1,train,8,0,1,57403 +pos,POS-C029725,Clc1cnc(NC[C@H]2CC[C@@H](c3ncn[nH]3)O2)c(Cl)c1,train,8,0,1,24931 +pos,POS-C029726,Clc1cnc(OC2CCN(CCCc3ccccc3)CC2)nc1,train,8,0,1,223330 +pos,POS-C029727,Clc1cnc(OC2CCN(c3ccnc(C4CC4)n3)CC2)nc1,train,8,0,1,133511 +pos,POS-C029728,Clc1cnc(OC2CCN(c3nc4cnccc4s3)CC2)nc1,train,8,0,1,87180 +pos,POS-C029730,Clc1cnc2nc(NC3CCN(CC4CCOC4)CC3)ccc2c1,train,8,0,1,226810 +pos,POS-C029731,Clc1cnccc1N1CC(Cn2cc(Br)cn2)C1,train,8,0,1,449135 +pos,POS-C029733,Clc1cnccc1N1CCC2CN(c3ccccn3)CC21,train,8,0,1,517075 +pos,POS-C029734,Clc1cnccc1N1CCN(c2cc(N3CCCC3)ncn2)CC1,train,8,0,1,182305 +pos,POS-C029735,Clc1cnccc1OCC1CCN(CC2COCCO2)CC1,train,8,0,1,150148 +pos,POS-C029736,Clc1cnccc1OCC1CCN(CCn2cccn2)CC1,train,8,0,1,144867 +pos,POS-C029737,Clc1cnccc1OCC1CCN(Cc2ccccn2)CC1,train,5,0,1,468977 +pos,POS-C029738,Clc1cnccc1OCC1CCN(c2ccncc2Cl)CC1,train,5,0,1,129325 +pos,POS-C029739,Clc1cnccc1OCC1CCN(c2nccn3nccc23)CC1,train,16,0,2,170354 +pos,POS-C029740,Clc1cnn(C2CC3CCC(C2)N3CC2CCOCC2)c1,train,8,0,1,152257 +pos,POS-C029742,Clc1cnn(C2CC3CCC(C2)N3Cc2cccnc2)c1,train,8,0,1,136872 +pos,POS-C029743,Clc1cnn(CC2CN(Cc3nc4c(s3)CCC4)C2)c1,train,8,0,1,68094 +pos,POS-C029744,Clc1cnn(CC2CN(c3ncc4cc(Br)ccc4n3)C2)c1,train,8,0,1,84848 +pos,POS-C029745,Clc1cnn(CC2CN(c3ncnc4ccsc34)C2)c1,train,8,0,1,37886 +pos,POS-C029747,Clc1nc(NCc2ccccc2)nc(NCc2ccccc2)n1,train,5,0,1,522498 +pos,POS-C029748,Cn1/c(=N/N)sc2ccccc21,train,10,0,1,438798 +pos,POS-C029749,Cn1/c(=N/N=C/c2ccc(Br)cc2)sc2ccccc21,train,8,0,1,511997 +pos,POS-C029751,Cn1[nH]c(=O)c2c1CN(C(=O)COc1cc(F)cc(F)c1)CC2,train,8,0,1,89656 +pos,POS-C029752,Cn1[nH]c(CN2CCC(COc3ccccc3)CC2)nc1=O,train,8,0,1,148957 +pos,POS-C029753,Cn1[nH]cc(C(=O)O)c1=O,train,5,0,1,427625 +pos,POS-C029754,Cn1c(-c2ccc3c(c2)OCO3)cc(=O)c2ccccc21,train,7,0,1,158288 +pos,POS-C029756,Cn1c(-c2ccccc2C(F)(F)F)nnc1C12CCC(c3noc(C4CC(F)(F)C4)n3)(CC1)CC2,train,7,0,1,365255 +pos,POS-C029757,Cn1c(-c2ccccn2)nn(CCNC(=O)Cc2cccs2)c1=O,train,5,0,1,517528 +pos,POS-C029758,Cn1c(-c2ccn[nH]2)nnc1N1CCC(N2CCCS2(=O)=O)CC1,train,8,0,1,77464 +pos,POS-C029759,Cn1c(-c2n[nH]c(=O)c3ccccc23)nnc1N1CCC(c2ccc(C(F)(F)F)cc2)C1,train,6,0,1,330226 +pos,POS-C029762,Cn1c(=O)[nH]c(=O)c2[nH]c(CCC(=O)N3CCC(C(=O)Nc4cccc(F)c4)CC3)nc21,train,8,0,1,315421 +pos,POS-C029763,Cn1c(=O)[nH]c(=O)c2[nH]cnc21,train,5,0,1,429943 +pos,POS-C029764,Cn1c(=O)[nH]c(=O)c2c(C3C(=O)Nc4ccccc43)c(-c3ccc4ccccc4c3)[nH]c21,train,5,0,1,373356 +pos,POS-C029765,Cn1c(=O)[nH]c(=O)c2c1n1c(-c3ccc(Br)cc3)nnc1n2Cc1ccc(F)cc1,train,5,0,1,273884 +pos,POS-C029766,Cn1c(=O)[nH]c(=O)c2c1nc(N1CCC(Cc3ccccc3)CC1)n2Cc1ccccc1F,train,8,0,1,377119 +pos,POS-C029767,Cn1c(=O)[nH]c(=O)c2c1nc(N1CCCCC1)n2CCN1CCCCC1,train,8,0,1,237136 +pos,POS-C029770,Cn1c(=O)[nH]c(=O)c2cc(C(=O)NCCOc3ncccc3Cl)cnc21,train,5,0,1,120264 +pos,POS-C029771,Cn1c(=O)[nH]c2c(C(=O)N3CCC4(CC3)OCCO4)snc2c1=O,train,1,0,1,510211 +pos,POS-C029772,Cn1c(=O)[nH]c2cc(C(=O)N3CCC(Oc4ccccc4Cl)C3)ccc21,train,5,0,1,244899 +pos,POS-C029774,Cn1c(=O)[nH]c2ccc(C(=O)N3CCOC(c4ccco4)C3)cc21,train,5,0,1,168081 +pos,POS-C029776,Cn1c(=O)[nH]c2ccc(C(=O)NCC3(c4ccccc4Cl)CCOCC3)cc21,train,5,0,1,486993 +pos,POS-C029777,Cn1c(=O)[nH]c2ccc(C(=O)NCCC3CN(c4ncnc5[nH]ncc45)c4ccccc43)cc21,train,8,0,1,364167 +pos,POS-C029778,Cn1c(=O)[nH]c2ccc(C(=O)O)cc21,train,5,0,1,445717 +pos,POS-C029779,Cn1c(=O)[nH]c2nc[nH]c2c1=O,train,5,0,1,429938 +pos,POS-C029780,Cn1c(=O)[nH]c2ncc(-c3cccc(C(=O)NC4(C(F)F)CC4)c3)cc21,train,8,0,1,203519 +pos,POS-C029781,Cn1c(=O)[nH]c2ncn(C)c2c1=O,train,5,0,1,433939 +pos,POS-C029783,Cn1c(=O)[nH]cc(C(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)c1=O,train,5,0,1,135692 +pos,POS-C029784,Cn1c(=O)c(-c2ccc(Cl)cc2)c(Cl)c2ccccc21,train,5,0,1,116269 +pos,POS-C029787,Cn1c(=O)c(C(=O)N/N=C/c2cccc(F)c2)c(O)c2ccccc21,train,5,0,1,200166 +pos,POS-C029788,Cn1c(=O)c(C(=O)N2CCN(c3ccccn3)CC2)nn(-c2ccc(Cl)cc2)c1=O,train,8,0,1,279333 +pos,POS-C029789,Cn1c(=O)c(CNC(=O)c2ccc(F)c(F)c2F)cc2ccccc21,train,8,0,1,198936 +pos,POS-C029790,Cn1c(=O)c(CNC(=O)c2cccnc2C(N)=O)cc2ccccc21,train,5,0,1,204797 +pos,POS-C029791,Cn1c(=O)c(F)c(Nc2ccc(I)cc2F)c2c(=O)n(C[C@@H](O)CO)cnc21,train,4,0,1,161564 +pos,POS-C029793,Cn1c(=O)c(Oc2ccc(F)cc2F)cc2cnc(NC3CCOCC3)nc21,train,8,0,1,533255 +pos,POS-C029794,Cn1c(=O)c(Sc2ccc(Cl)cc2)c(O)c2ccccc21,train,8,0,1,515539 +pos,POS-C029795,Cn1c(=O)c(Sc2ccccc2)c(Cl)c2ccccc21,train,8,0,1,117256 +pos,POS-C029796,Cn1c(=O)c(Sc2ccccc2C(=O)O)c(O)c2ccccc21,train,8,0,1,158339 +pos,POS-C029797,Cn1c(=O)c([S+]([O-])C2CCCCC2)c(O)c2ccccc21,train,10,0,1,140703 +pos,POS-C029798,Cn1c(=O)c2[nH]c(=O)[nH]c2n(C)c1=O,train,5,0,1,433980 +pos,POS-C029799,Cn1c(=O)c2[nH]c(CN3CCC(O)(C(F)(F)F)C3)nc2n(C)c1=O,train,8,0,1,507768 +pos,POS-C029800,Cn1c(=O)c2[nH]c(CN3CCN(C(c4ccccc4)c4ccccc4)CC3)nc2n(C)c1=O,train,5,0,1,379171 +pos,POS-C029801,Cn1c(=O)c2[nH]c(CN3CCc4ccccc4C3)nc2n(C)c1=O,train,5,0,1,177433 +pos,POS-C029802,Cn1c(=O)c2[nH]cnc2n(C)c1=O,train,20,0,1,433934 +pos,POS-C029803,Cn1c(=O)c2c(-c3ccccc3)n(C(C)(C)C)cc2n(C)c1=O,train,8,0,1,530557 +pos,POS-C029804,Cn1c(=O)c2c(=O)c(Cc3ccccc3)c(O)[nH]c2n(C)c1=O,train,5,0,1,124397 +pos,POS-C029805,Cn1c(=O)c2c(NCCc3c[nH]c4ccccc34)ccnc2n(C)c1=O,train,5,0,1,250306 +pos,POS-C029806,Cn1c(=O)c2c(NCc3cccs3)ccnc2n(C)c1=O,train,8,0,1,61969 +pos,POS-C029808,Cn1c(=O)c2c(SCC(=O)N3CCC(Cc4ccccc4)CC3)ccnc2n(C)c1=O,train,8,0,1,492665 +pos,POS-C029809,Cn1c(=O)c2c(SCC(=O)N3CCN(c4ccccc4)CC3)nc(C3CC3)nc2n(C)c1=O,train,5,0,1,356434 +pos,POS-C029810,Cn1c(=O)c2c(SCC(=O)NCc3ccco3)nc(CC(C)(C)C)nc2n(C)c1=O,train,8,0,1,295691 +pos,POS-C029813,Cn1c(=O)c2c(n(C)c1=O)n1c(-c3c(F)cccc3Cl)nnc1n2CCc1ccccc1,train,7,0,1,489024 +pos,POS-C029814,Cn1c(=O)c2c(nc(-c3ccccc3)n2C)n(Cc2ccccc2)c1=O,train,5,0,1,278249 +pos,POS-C029815,Cn1c(=O)c2c(nc(N)n2CCCOc2ccccc2)n(C)c1=O,train,8,0,1,140271 +pos,POS-C029818,Cn1c(=O)c2c(nc3n2CC(C(C)(C)C)=NN3CC(=O)OCc2ccccc2)n(C)c1=O,train,5,0,1,341436 +pos,POS-C029819,Cn1c(=O)c2c(ncn2C)n(C)c1=O,train,5,0,1,435199 +pos,POS-C029820,Cn1c(=O)c2c(ncn2CC(=O)NCc2ccsc2)n(C)c1=O,train,5,0,1,64568 +pos,POS-C029822,Cn1c(=O)c2c(ncn2CC(=O)Nc2ccccc2-c2cn3c(n2)CCCC3)n(C)c1=O,train,8,0,1,336816 +pos,POS-C029823,Cn1c(=O)c2c(ncn2CC(=O)Nc2ccncc2)n(C)c1=O,train,8,0,1,62153 +pos,POS-C029825,Cn1c(=O)c2c(ncn2CC(=O)O)n(C)c1=O,train,5,0,1,439702 +pos,POS-C029826,Cn1c(=O)c2c(ncn2CC(O)CN2CCN(c3ncccn3)CC2)n(C)c1=O,train,8,0,1,531498 +pos,POS-C029828,Cn1c(=O)c2c(ncn2CC2CCCOC2)n(C)c1=O,train,8,0,1,49387 +pos,POS-C029829,Cn1c(=O)c2c(ncn2CC2OCCO2)n(C)c1=O,train,13,0,1,448072 +pos,POS-C029830,Cn1c(=O)c2c(ncn2CCC(=O)Nc2ccncc2F)n(C)c1=O,train,5,0,1,512948 +pos,POS-C029831,Cn1c(=O)c2c(ncn2CCCOC2c3ccccc3CCc3ccccc32)n(C)c1=O,train,5,0,1,377363 +pos,POS-C029832,Cn1c(=O)c2c(ncn2CCO)n(C)c1=O,train,16,0,1,502454 +pos,POS-C029833,Cn1c(=O)c2c(ncn2CCOC(=O)C(C)(C)Oc2ccc(Cl)cc2)n(C)c1=O,train,5,0,1,255022 +pos,POS-C029836,Cn1c(=O)c2c3c(ccc2c2ccc4cc5c(cc4c21)OCO5)OCO3,train,4,0,1,273856 +pos,POS-C029839,Cn1c(=O)c2cc(C(=O)NC3CCN(c4ccc(F)cc4F)C3)cnc2n(C)c1=O,train,8,0,1,279529 +pos,POS-C029841,Cn1c(=O)c2cc(C(=O)NCc3ccccc3)n(CC3CCCO3)c2n(C)c1=O,train,5,0,1,318653 +pos,POS-C029842,Cn1c(=O)c2cc(C(=O)NCc3cccnc3)sc2n(C)c1=O,train,8,0,1,88514 +pos,POS-C029843,Cn1c(=O)c2cc(C(=O)Nc3ccc(CCN4CCOCC4)cc3)n(C)c2n(C)c1=O,train,8,0,1,342519 +pos,POS-C029845,Cn1c(=O)c2cc(NC(=O)CCC3CCNC3)cnc2n(C)c1=O,train,8,0,1,146749 +pos,POS-C029846,Cn1c(=O)c2ccc(C(=O)N3CCC(c4ccc5cccnc5n4)CC3)cc2n1C,train,8,0,1,352724 +pos,POS-C029847,Cn1c(=O)c2ccccc2n2c(CN3CCC(C(=O)N4CCCCC4)CC3)nnc12,train,8,0,1,343579 +pos,POS-C029848,Cn1c(=O)c2nc(-c3ccccn3)c(-c3ccccn3)nc2n(C)c1=O,train,6,0,1,201015 +pos,POS-C029849,Cn1c(=O)c2nc(CCC(=O)NC3CCCCC3)c(=O)[nH]c2n(C)c1=O,train,5,0,1,191568 +pos,POS-C029850,Cn1c(=O)c2nc(Cl)c(-c3ccccc3)nc2n(C)c1=O,train,5,0,1,56289 +pos,POS-C029851,Cn1c(=O)c2nc(SCC(=O)N3CCCc4ccccc43)n(C)c2n(C)c1=O,train,5,0,1,257395 +pos,POS-C029853,Cn1c(=O)c2sccc2n2c(CN3CCC(Cc4ccc(F)cc4)C3)nnc12,train,8,0,1,281973 +pos,POS-C029855,Cn1c(=O)cc(C(=O)NC2CCOC(C)(C)C2)c2ccccc21,train,5,0,1,224342 +pos,POS-C029857,Cn1c(=O)cc(C(=O)Nc2ccc3c(c2)OCCO3)c2ccccc21,train,5,0,1,478017 +pos,POS-C029858,Cn1c(=O)cc(N2CC3CN(c4ccncn4)CC3C2)[nH]c1=O,train,8,0,1,514014 +pos,POS-C029859,Cn1c(=O)cc(N2CCC(N)CC2)[nH]c1=O,train,5,0,1,5357 +pos,POS-C029861,Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2cc(F)ccc2C#N)c1=O,train,29,0,1,216838 +pos,POS-C029862,Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O,train,21,0,1,474904 +pos,POS-C029864,Cn1c(=O)ccc2ccc(NC(=O)NC3(C)CCCc4ccccc43)cc21,train,8,0,1,335925 +pos,POS-C029865,Cn1c(=O)ccc2ccc(NC(=O)NC3CC3)cc21,train,5,0,1,63968 +pos,POS-C029866,Cn1c(=O)ccc2ccc(NC(=O)NCCN3CCc4ccccc43)cc21,train,5,0,1,313645 +pos,POS-C029867,Cn1c(=O)ccn(CC(=O)N2CCCC2c2cccc3ccccc23)c1=O,train,5,0,1,311189 +pos,POS-C029869,Cn1c(=O)n(C)c2cc(CNc3ccc(Cl)c(C(=O)O)c3)ccc21,train,5,0,1,163438 +pos,POS-C029870,Cn1c(=O)n(C)c2cc(S(=O)(=O)N3CCCC3C(=O)O)ccc21,train,5,0,1,69520 +pos,POS-C029873,Cn1c(=O)n(CC(=O)N2CCCC2c2ccsc2)c2ccccc21,train,5,0,1,213431 +pos,POS-C029875,Cn1c(=O)n(CC2CCCO2)c(=O)c2c3cccnc3sc21,train,10,0,2,90745 +pos,POS-C029876,Cn1c(=O)n(CCC(=O)N2CCCC(C(N)=O)C2)c2ccccc21,train,8,0,1,188496 +pos,POS-C029877,Cn1c(=O)n(CCC(=O)O)c2ccccc21,train,8,0,1,13287 +pos,POS-C029880,Cn1c(=O)n(CCCO)c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1,train,5,0,1,348838 +pos,POS-C029881,Cn1c(=O)n(Cc2ccc(Cl)cc2)c(=O)c2c1nc(CN1CCOCC1)n2CC(N)=O,train,8,0,1,288860 +pos,POS-C029882,Cn1c(=O)n(Cc2ccccc2F)c(=O)c2c(N3CCN(C(=O)C4CC4)CC3)ccnc21,train,8,0,1,353335 +pos,POS-C029883,Cn1c(=O)n(Cc2ccccc2F)c(=O)c2c1nc1n2CCN1Cc1ccco1,train,8,0,1,277678 +pos,POS-C029885,Cn1c(=O)oc2cc(NC(=O)NCC3CCN(c4ccc(F)cc4)C3)ccc21,train,5,0,1,284642 +pos,POS-C029886,Cn1c(=O)oc2cc(S(=O)(=O)N3CCC(N4CCNCC4)C3)ccc21,train,5,0,1,149604 +pos,POS-C029887,Cn1c(=O)oc2ccc(-c3ccc(C[C@@H](C#N)NC(=O)[C@@H]4CNCCCO4)cc3)cc21,train,8,0,1,353825 +pos,POS-C029888,Cn1c(=O)oc2ccc(CNC(=O)NC[C@H]3C[C@@H]3c3ccccc3)cc21,train,5,0,1,482719 +pos,POS-C029890,Cn1c(C(=O)N2CCCC(C(=O)N3CCOCC3)C2)c(Cl)c2ccccc21,train,8,0,1,291614 +pos,POS-C029891,Cn1c(C(=O)N2CCCC(C(=O)O)C2)cc(=O)c2ccccc21,train,5,0,1,171598 +pos,POS-C029892,Cn1c(C(=O)N2CCCC2)nnc1N1CCC(C)(c2cccc(Cl)c2)CC1,train,5,0,1,296180 +pos,POS-C029893,Cn1c(C(=O)N2CCN(S(=O)(=O)N3CCCC3)CC2)c(Br)c2ccccc21,train,5,0,1,226681 +pos,POS-C029897,Cn1c(C(=O)NC2CCN(c3ccccn3)C2)cc2ccccc21,train,8,0,1,253568 +pos,POS-C029898,Cn1c(C(=O)NC2CCOC(C)(C)C2)cc2ccccc21,train,5,0,1,186499 +pos,POS-C029899,Cn1c(C(=O)NCC2CCCO2)cc2c(=O)oc3ccccc3c21,train,7,0,1,210945 +pos,POS-C029900,Cn1c(C(=O)NCCNC(=O)c2c(-n3cnnn3)sc3c2CCC3)cc2ccccc21,train,5,0,1,311836 +pos,POS-C029901,Cn1c(C(=O)NCc2ccccc2)cc2c(=O)n3ccccc3nc21,train,6,0,1,242030 +pos,POS-C029902,Cn1c(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc2ccccc21,train,5,0,1,246263 +pos,POS-C029903,Cn1c(C(=O)Nc2ccc(C(=O)NC3CC3)cc2)cccc1=O,train,5,0,1,167614 +pos,POS-C029904,Cn1c(C(=O)Nc2ccccc2F)cc2c(=O)oc3ccccc3c21,train,5,0,1,238936 +pos,POS-C029905,Cn1c(C(=O)Nc2cccnc2)cc2c(=O)n3ccccc3nc21,train,5,0,1,158173 +pos,POS-C029907,Cn1c(C(=O)O)c[nH]c1=O,train,5,0,1,427630 +pos,POS-C029909,Cn1c(C(=O)O)cc2c(=O)n3ccccc3nc21,train,8,0,1,35368 +pos,POS-C029913,Cn1c(C(C)(C)N)nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O,train,5,0,1,137525 +pos,POS-C029914,Cn1c(C(F)(F)C(=O)O)nc2ccccc21,train,8,0,1,7777 +pos,POS-C029915,Cn1c(C(F)(F)F)nc2cc(C(=O)O)ccc21,train,6,0,1,6848 +pos,POS-C029916,Cn1c(C(F)(F)F)nc2cncc(C(=O)N(CC3CC3)c3cccnc3)c21,train,8,0,1,203617 +pos,POS-C029917,Cn1c(C(F)(F)F)nc2cncc(C(=O)O)c21,train,6,0,1,444095 +pos,POS-C029919,Cn1c(C(F)(F)F)nn(C2CCN(CC(=O)NC3CC3)CC2)c1=O,train,8,0,1,75170 +pos,POS-C029920,Cn1c(C(F)(F)F)nn(C2CCN(Cc3ccccc3)CC2)c1=O,train,7,0,1,137365 +pos,POS-C029921,Cn1c(C(F)(F)F)nn(CC(=O)NCCc2ccccc2)c1=O,train,5,0,1,63595 +pos,POS-C029924,Cn1c(C(F)(F)F)nn(CCNC(=O)c2ccco2)c1=O,train,13,0,1,11464 +pos,POS-C029926,Cn1c(C(F)F)nc2cc(C(=O)O)ccc21,train,8,0,1,7769 +pos,POS-C029928,Cn1c(C2C(C3CC3)CCN2C(=O)COCCc2cccc(F)c2)n[nH]c1=O,train,8,0,1,294551 +pos,POS-C029930,Cn1c(C2C(C3CC3)CCN2C(=O)c2cnc3c(c2)CCOC3)n[nH]c1=O,train,8,0,1,262962 +pos,POS-C029931,Cn1c(C2C(C3CC3)CCN2c2ncnn3cccc23)n[nH]c1=O,train,8,0,1,518789 +pos,POS-C029932,Cn1c(C2CC(=O)N(CCc3ccccc3)C2)nc2ccccc21,train,8,0,1,538955 +pos,POS-C029934,Cn1c(C2CCC(CNC(=O)C3CC3)CC2)nc2ccccc21,train,13,0,1,266684 +pos,POS-C029935,Cn1c(C2CCCCN2C(=O)NCc2ccccc2)nc2ccccc21,train,8,0,1,318143 +pos,POS-C029936,Cn1c(C2CCCCN2C(=O)c2ccccn2)nc2ccccc21,train,8,0,1,253781 +pos,POS-C029937,Cn1c(C2CCCCN2C(=O)c2ccco2)nc2ccccc21,train,8,0,1,473853 +pos,POS-C029939,Cn1c(C2CCN(C(=O)OC(C)(C)C)C2)nc2ccccc21,train,8,0,1,470409 +pos,POS-C029940,Cn1c(C2CCN(S(C)(=O)=O)CC2)nn(Cc2cccc(C(F)(F)F)c2)c1=O,train,5,0,1,182497 +pos,POS-C029942,Cn1c(CCC(=O)O)nc2ccccc2c1=O,train,8,0,1,24357 +pos,POS-C029943,Cn1c(CCCC(=O)O)nc2cc(N(CCCl)CCCl)ccc21,train,21,0,1,144705 +pos,POS-C029944,Cn1c(CCCCCCC(=O)NO)nc2cc(N(CCCl)CCCl)ccc21,train,5,0,1,271029 +pos,POS-C029946,Cn1c(CCNC(=O)c2cc(-c3ccccn3)n[nH]2)nc2ccccc21,train,8,0,1,247525 +pos,POS-C029947,Cn1c(CCNC(=O)c2ccc(C(F)(F)F)cc2)nc2cccnc21,train,7,0,1,161802 +pos,POS-C029949,Cn1c(CCNC(=O)c2cccc(C#N)c2)nnc1-c1ccccc1,train,8,0,1,243879 +pos,POS-C029950,Cn1c(CCNC(=O)c2cn3ccccc3n2)nc2ccccc21,train,8,0,1,528809 +pos,POS-C029951,Cn1c(CCc2ccccc2)nnc1SCC(=O)N1CCOCC1,train,8,0,1,188300 +pos,POS-C029952,Cn1c(CCc2ccccc2)nnc1SCC(=O)c1ccccc1,train,6,0,1,249886 +pos,POS-C029953,Cn1c(CN2CCC(C3(C)NC(=O)NC3=O)CC2)nnc1-c1ccc(Cl)cc1,train,8,0,1,261412 +pos,POS-C029955,Cn1c(CN2CCN(CC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)nc2ccccc21,train,8,0,1,337229 +pos,POS-C029956,Cn1c(CN2CCN(Cc3cccc(F)c3)CC2)nc2ccccc21,train,8,0,1,289072 +pos,POS-C029957,Cn1c(CN2CCN(c3cccc(Cl)c3)CC2)nc2ccccc21,train,8,0,1,254935 +pos,POS-C029958,Cn1c(CN2CCOCC2)nnc1SCc1ccccc1,train,8,0,1,107096 +pos,POS-C029959,Cn1c(CNC(=O)C2(c3ccccc3)CCOCC2)nc2cc(F)ccc21,train,8,0,1,487032 +pos,POS-C029962,Cn1c(CNC(=O)CN2CCOCC2)nc2ccccc21,train,8,0,1,459667 +pos,POS-C029963,Cn1c(CNC(=O)Cc2noc3ccccc23)nc2ccccc21,train,8,0,1,204585 +pos,POS-C029965,Cn1c(CNC(=O)c2ccccc2)nnc1SCc1ccc(Cl)c(Cl)c1,train,8,0,1,472099 +pos,POS-C029966,Cn1c(CNC(=O)c2ccco2)nnc1SCC(=O)Nc1c(F)cc(F)cc1Br,train,13,0,1,158383 +pos,POS-C029967,Cn1c(CNc2cccc(C(=O)NCc3ccccc3C(F)(F)F)c2)nnc1-c1ccncc1,train,8,0,1,362841 +pos,POS-C029968,Cn1c(CO)nnc1C1CCCNC1,train,8,0,1,443200 +pos,POS-C029969,Cn1c(COC(=O)c2sc3ccccc3c2Cl)nc2ccccc21,train,8,0,1,198817 +pos,POS-C029970,Cn1c(COc2ccc(CC3SC(=O)NC3=O)cc2)nc2ccccc2c1=O,train,7,0,1,276794 +pos,POS-C029971,Cn1c(CSc2nc(=O)c3ccccc3[nH]2)nc2ccccc21,train,8,0,1,160196 +pos,POS-C029972,Cn1c(CSc2nc3ccccc3n2C)nc2ccccc21,train,8,0,1,165622 +pos,POS-C029976,Cn1c(Cc2ccccc2)nnc1SCC(=O)Nc1nncs1,train,5,0,1,62278 +pos,POS-C029979,Cn1c(N)nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1=O,train,5,0,1,16741 +pos,POS-C029980,Cn1c(N)nc2ncc(-c3ccccc3)cc21,train,4,0,1,38788 +pos,POS-C029982,Cn1c(N2CC3CN(C(=O)c4cnccn4)CC3C2)nc2ccccc21,train,5,0,1,254417 +pos,POS-C029984,Cn1c(N2CC3CN(S(=O)(=O)N4CCCCCC4)CC3C2)nc2ccccc21,train,5,0,1,485061 +pos,POS-C029985,Cn1c(N2CC3CN(c4ccc5nnc(C(F)(F)F)n5n4)CC3C2)cc(=O)n(C)c1=O,train,2,0,1,473570 +pos,POS-C029986,Cn1c(N2CC3CN(c4nccc(C#N)n4)CC3C2)nc2ccccc21,train,5,0,1,250477 +pos,POS-C029987,Cn1c(N2CCC(C(=O)NC(C)(C)C)C2)nc2cccnc21,train,8,0,1,151426 +pos,POS-C029988,Cn1c(N2CCC(Cc3ccccc3)CC2)nc2cccnc21,train,6,0,1,534911 +pos,POS-C029990,Cn1c(N2CCC(c3cccc(F)c3)CC2)cc(=O)n(C)c1=O,train,6,0,1,179268 +pos,POS-C029991,Cn1c(N2CCC3CN(c4ccc(C#N)cn4)CC32)nc2cccnc21,train,8,0,1,250469 +pos,POS-C029992,Cn1c(N2CCC3CN(c4ccccn4)CC32)nc2ccccc21,train,5,0,1,534473 +pos,POS-C029993,Cn1c(N2CCCC(C(=O)N3CCSCC3)C2)nc2cccnc21,train,8,0,1,470632 +pos,POS-C029994,Cn1c(N2CCCC(NS(=O)(=O)C3CC3)C2)nc2cccnc21,train,6,0,1,460110 +pos,POS-C029995,Cn1c(N2CCCC(c3nc4ccccc4o3)C2)nc2cccnc21,train,8,0,1,250111 +pos,POS-C029997,Cn1c(N2CCN(C(=O)c3ccco3)CC2)nc2sc3c(c2c1=O)CCC3,train,8,0,1,254219 +pos,POS-C029998,Cn1c(N2CCN(Cc3ccccc3)C(=O)C2)nc2cccnc21,train,13,0,2,214601 +pos,POS-C029999,Cn1c(N2CCN(c3ccccc3F)CC2)cc(=O)n(C)c1=O,train,8,0,1,462974 +pos,POS-C030000,Cn1c(N2CCN(c3nc(C(C)(C)C)nc4c3CCC4)CC2)nc2ccccc2c1=O,train,6,0,1,370403 +pos,POS-C030001,Cn1c(N2CCN(c3nc4ccccc4o3)CC2)nc2cccnc21,train,5,0,1,212001 +pos,POS-C030003,Cn1c(N2CCOC(C(=O)NC3CC3)C2)nc2cccnc21,train,8,0,1,103963 +pos,POS-C030004,Cn1c(N2CCO[C@@H](c3ccc(F)cc3)C2)nc(-c2ccncn2)cc1=O,train,5,0,1,245804 +pos,POS-C030005,Cn1c(N2CC[C@@H](NC(=O)Cc3cn4ccccc4n3)C2)cc(=O)n(C)c1=O,train,8,0,1,260731 +pos,POS-C030006,Cn1c(N2CC[C@@H](NC(=O)Cn3cnc4ccccc43)C2)cc(=O)n(C)c1=O,train,8,0,1,260739 +pos,POS-C030007,Cn1c(N2CC[C@@H](NCc3cc4c(cn3)OCCO4)C2)cc(=O)n(C)c1=O,train,5,0,1,229548 +pos,POS-C030008,Cn1c(N2CC[C@@H](NS(=O)(=O)N3CCCC3)C2)cc(=O)n(C)c1=O,train,5,0,1,511598 +pos,POS-C030009,Cn1c(N2CC[C@@H](Nc3nccc(-c4ccccc4F)n3)C2)cc(=O)n(C)c1=O,train,5,0,1,284667 +pos,POS-C030010,Cn1c(N2CC[C@@H](Nc3ncnn4cccc34)C2)cc(=O)n(C)c1=O,train,5,0,1,140652 +pos,POS-C030011,Cn1c(NC(=O)CCC2CCOCC2)nc2c(Cl)cccc21,train,8,0,1,141297 +pos,POS-C030015,Cn1c(NCc2cccc(C(F)(F)F)c2)cc(=O)n(C)c1=O,train,8,0,1,60929 +pos,POS-C030016,Cn1c(NCc2ccccc2)nc2sc3c(c2c1=O)CCCC3,train,8,0,1,214311 +pos,POS-C030017,Cn1c(NCc2cscn2)nc2c(F)cccc21,train,8,0,1,22567 +pos,POS-C030018,Cn1c(Nc2ccc(C(F)(F)F)cc2)nc2cc(Oc3ccnc(-c4ncc(C(F)(F)F)[nH]4)c3)ccc21,train,4,0,1,361561 +pos,POS-C030019,Cn1c(Nc2ccc(Cl)c(C(F)(F)F)c2)cc(=O)n(C)c1=O,train,6,0,1,506724 +pos,POS-C030020,Cn1c(O)c(C2=c3ccccc3=NC2=O)c2ccccc21,train,10,0,1,156860 +pos,POS-C030021,Cn1c(OCC2CCC(C(F)(F)F)CC2)nn2c(C3CCOCC3)ncc2c1=O,train,8,0,1,266536 +pos,POS-C030022,Cn1c(Oc2cc(Cl)cc(Cl)c2)cc(=O)n(C)c1=O,train,5,0,1,21514 +pos,POS-C030023,Cn1c(Oc2ccc(Cl)c(Cl)c2)cc(=O)n(C)c1=O,train,10,0,2,21504 +pos,POS-C030024,Cn1c(Oc2cccc(Cl)c2Cl)cc(=O)n(C)c1=O,train,5,0,1,21509 +pos,POS-C030026,Cn1c(SCC(=O)N2CCC[C@H]2C(=O)Nc2ccccc2-c2ccccc2)nc2ccccc21,train,8,0,1,391711 +pos,POS-C030027,Cn1c(SCC(=O)N2N=C(c3ccc(F)cc3)CC2c2ccc(F)cc2)nnc1-c1ccncc1,train,8,0,1,373500 +pos,POS-C030028,Cn1c(SCC(=O)NCc2cccs2)nnc1C1CCCCC1,train,8,0,1,149709 +pos,POS-C030030,Cn1c(SCC(=O)Nc2ccccc2)nnc1-c1ccco1,train,8,0,1,88364 +pos,POS-C030031,Cn1c(SCC(=O)Nc2ncn[nH]2)nc2ccsc2c1=O,train,5,0,1,10899 +pos,POS-C030032,Cn1c(SCC(=O)O)nnc1-c1ccc(NC(=O)c2ccc(Cl)c(Cl)c2)cc1,train,8,0,1,527256 +pos,POS-C030034,Cn1c(SCC(=O)c2ccc(Cl)cc2)nc2ccccc21,train,8,0,1,118664 +pos,POS-C030035,Cn1c(SCC(=O)c2ccc(Cl)cc2)nnc1-c1cccnc1,train,8,0,1,118850 +pos,POS-C030038,Cn1c(SCc2c(Cl)cccc2Cl)nnc1C(O)c1ccccc1,train,5,0,1,161017 +pos,POS-C030040,Cn1c(SCc2cc(=O)[nH]c3ccccc23)nc2ccccc2c1=O,train,5,0,1,477897 +pos,POS-C030044,Cn1c(SCc2ccccc2Cl)nnc1-c1cccs1,train,8,0,1,57456 +pos,POS-C030045,Cn1c(SCc2ccccc2F)nc2ccccc2c1=O,train,5,0,1,119209 +pos,POS-C030046,Cn1c(SCc2n[nH]c(=S)o2)nnc1-c1ccccc1,train,13,0,1,22875 +pos,POS-C030048,Cn1c(SCc2nnnn2-c2ccc(C(F)(F)F)cc2)nnc1-c1ccccc1Cl,train,8,0,1,198715 +pos,POS-C030049,Cn1c(Sc2ccc3ccccc3n2)nc2c1c(=O)[nH]c(=O)n2C,train,5,0,1,119482 +pos,POS-C030051,Cn1c(Sc2nnnn2-c2ccccc2)cc(=O)n(C)c1=O,train,5,0,1,38964 +pos,POS-C030052,Cn1c(Sc2nnnn2-c2ccccc2)nc2ccccc21,train,5,0,1,84486 +pos,POS-C030053,Cn1c([N+](=O)[O-])cnc1COC(N)=O,train,10,0,1,430813 +pos,POS-C030054,Cn1c2c(c(=O)n(C)c1=O)C(c1ccc(C(F)(F)F)cc1)C1=C(CC(C)(C)CC1=O)N2,train,8,0,1,489772 +pos,POS-C030055,Cn1c2c(c3cc(O)ccc31)C(=O)C(Nc1ccc(Cl)cc1)=CC2=O,train,7,0,1,238881 +pos,POS-C030058,Cn1c2ccccc2c2c3c(c4c5ccccc5n(CCC#N)c4c21)CNC3=O,train,5,0,1,361867 +pos,POS-C030060,Cn1c2ccccc2c2nnc(SCc3ccccc3)nc21,train,5,0,1,465982 +pos,POS-C030061,Cn1c2ccccc2n2c(SCc3cnc4ccccc4c3)nnc12,train,8,0,1,477933 +pos,POS-C030063,Cn1cc(-c2c[nH]cc2C(=O)O)cn1,train,5,0,1,446372 +pos,POS-C030065,Cn1cc(-c2cc(CNC(=O)Cc3cccs3)ccn2)cn1,train,6,0,1,128746 +pos,POS-C030070,Cn1cc(-c2cc3c(N4CCN(c5ncc([C@@](C)(N)c6ccc(F)cc6)cn5)CC4)ncnn3c2)cn1,train,11,0,1,385725 +pos,POS-C030071,Cn1cc(-c2cc3cncc(Br)c3cc2C(F)F)cn1,train,11,0,2,55031 +pos,POS-C030072,Cn1cc(-c2ccc(-c3cncc(Cl)c3N3CCC4(CCNC4=O)CC3)cc2)cn1,train,5,0,1,353209 +pos,POS-C030073,Cn1cc(-c2ccc(C(=O)N3CCC(c4ccnn4C)CC3)o2)cn1,train,7,0,1,474840 +pos,POS-C030074,Cn1cc(-c2ccc(C(=O)O)nc2)cn1,train,8,0,1,9389 +pos,POS-C030075,Cn1cc(-c2ccc(C(=O)O)o2)cn1,train,8,0,1,445766 +pos,POS-C030076,Cn1cc(-c2ccc(CCNC(=O)C3CC=CCC3)s2)cn1,train,8,0,1,184111 +pos,POS-C030078,Cn1cc(-c2ccc(CCNC(=O)CN3C(=O)CCC3=O)cc2)cn1,train,8,0,1,219027 +pos,POS-C030081,Cn1cc(-c2ccc(CCNC(=O)NCc3ccccc3)s2)cn1,train,8,0,1,219576 +pos,POS-C030084,Cn1cc(-c2ccc(CCNC(=O)c3cccn(C)c3=O)s2)cn1,train,8,0,1,172398 +pos,POS-C030085,Cn1cc(-c2ccc(CCNC(=O)c3ccoc3)s2)cn1,train,8,0,1,90630 +pos,POS-C030087,Cn1cc(-c2ccc(CNC(=O)Cn3cnc4ccccc43)cn2)cn1,train,13,0,2,247481 +pos,POS-C030088,Cn1cc(-c2ccc(CNC(=O)c3cc4ccccc4s3)cn2)cn1,train,7,0,1,532853 +pos,POS-C030089,Cn1cc(-c2ccc(CNC(=O)c3ccc4c(c3)OCO4)cn2)cn1,train,8,0,1,204835 +pos,POS-C030090,Cn1cc(-c2ccc(F)c(C(=O)NCC3(C)CCCCC3O)c2)cn1,train,8,0,1,263796 +pos,POS-C030091,Cn1cc(-c2ccc(F)c(C(=O)O)c2)cn1,train,8,0,1,505040 +pos,POS-C030092,Cn1cc(-c2ccc(F)c(C(F)(F)F)c2)nc1C1CCN(c2ncnc3[nH]ncc23)CC1,train,5,0,1,486002 +pos,POS-C030093,Cn1cc(-c2ccc(F)cc2)cc1C(=O)NCCN1CCCCC1,train,8,0,1,535516 +pos,POS-C030094,Cn1cc(-c2ccc(S(=O)(=O)[C@@H]3C[C@@H](C(=O)NC4(C#N)CC4)N(C(=O)C4(C(F)(F)F)CC4)C3)c(C(F)(F)F)c2)cn1,train,5,0,1,374944 +pos,POS-C030095,Cn1cc(-c2ccc(S(=O)(=O)n3ccc(/C=C/C(=O)Nc4ccccc4N)c3)cc2)cn1,train,5,0,1,350204 +pos,POS-C030096,Cn1cc(-c2ccc3c(Nc4cccc(NC(=O)Nc5cccc(F)c5)c4)ncnc3c2)cn1,train,8,0,1,373609 +pos,POS-C030097,Cn1cc(-c2ccc3c(c2)CCN3)c2c(N)ncnc21,train,11,0,2,91210 +pos,POS-C030098,Cn1cc(-c2ccc3c(c2)CCN3C(=O)Cc2cccc(C(F)(F)F)c2)c2c(N)ncnc21,train,7,0,1,548539 +pos,POS-C030100,Cn1cc(-c2ccc3ncc(Cc4ccc5ncccc5c4)n3n2)cn1,train,6,0,1,537274 +pos,POS-C030102,Cn1cc(-c2ccc3nnc(Sc4ccc5ncccc5c4)n3n2)cn1,train,5,0,1,471858 +pos,POS-C030104,Cn1cc(-c2cccc(C(=O)O)c2)cn1,train,8,0,1,503602 +pos,POS-C030106,Cn1cc(-c2ccccc2)nc1C(=O)O,train,8,0,1,503696 +pos,POS-C030107,Cn1cc(-c2ccco2)nc1CCNC(=O)C1c2ccccc2Oc2ccccc21,train,8,0,1,548631 +pos,POS-C030109,Cn1cc(-c2ccco2)nc1CCNC(=O)c1ccc(Cl)s1,train,8,0,1,86875 +pos,POS-C030110,Cn1cc(-c2cccs2)nc1CCNC(=O)C1(c2ccc(Cl)cc2)CCCC1,train,8,0,1,337115 +pos,POS-C030111,Cn1cc(-c2cccs2)nc1CCNC(=O)CCc1ccccc1,train,8,0,1,256776 +pos,POS-C030112,Cn1cc(-c2cccs2)nc1CCNC(=O)Cc1ccc(F)cc1,train,8,0,1,209679 +pos,POS-C030117,Cn1cc(-c2ccoc2C(=O)N2CC3CCCC3(N)C2)cn1,train,8,0,1,519288 +pos,POS-C030118,Cn1cc(-c2ccoc2C(=O)O)cn1,train,8,0,1,445787 +pos,POS-C030119,Cn1cc(-c2cn(C(C(=O)NC3CC3)c3ccc(F)cc3)nn2)cn1,train,8,0,1,167040 +pos,POS-C030120,Cn1cc(-c2cn3ccc(C(=O)O)cc3n2)cn1,train,8,0,1,22018 +pos,POS-C030122,Cn1cc(-c2cnc(N)c3c(-c4ccc5c(c4)CCN5C(=O)Cc4ccccc4)csc23)cn1,train,4,0,1,391094 +pos,POS-C030123,Cn1cc(-c2cnc(OC3CCN(C(=O)C4(c5ccccc5)CCOCC4)CC3)nc2)cn1,train,4,0,1,379639 +pos,POS-C030124,Cn1cc(-c2cnc(OC3CCN(C(=O)NCc4ccc(F)cc4)CC3)nc2)cn1,train,8,0,1,315405 +pos,POS-C030125,Cn1cc(-c2cnc(OC3CCN(C(=O)c4ccc5c(=O)n(C)n(C)c5c4)CC3)nc2)cn1,train,8,0,1,355346 +pos,POS-C030127,Cn1cc(-c2cnc(OC3CCN(C(=O)c4cnn5c4OCCC5)CC3)nc2)cn1,train,8,0,1,539675 +pos,POS-C030128,Cn1cc(-c2cnc(OC3CCN(C(=O)c4nc(-c5ccccc5)cs4)CC3)nc2)cn1,train,8,0,1,351565 +pos,POS-C030130,Cn1cc(-c2cnc(OC3CCN(C4COCC4O)CC3)nc2)cn1,train,8,0,1,191475 +pos,POS-C030131,Cn1cc(-c2cnc(OC3CCN(CC(=O)N4CCc5ccccc54)CC3)nc2)cn1,train,8,0,1,356421 +pos,POS-C030133,Cn1cc(-c2cnc(OC3CCN(S(=O)(=O)CCC(F)(F)F)CC3)nc2)cn1,train,8,0,1,141792 +pos,POS-C030134,Cn1cc(-c2cnc(OC3CCN(S(=O)(=O)c4nccn4C)CC3)nc2)cn1,train,8,0,1,469773 +pos,POS-C030135,Cn1cc(-c2cnc3ccc4ccc(CS(=O)(=O)NCc5ccccn5)cc4c(=O)c3c2)cn1,train,5,0,1,374211 +pos,POS-C030140,Cn1cc(-c2cncc(N3CCN(C(=O)OC(C)(C)C)CC3)n2)cn1,train,8,0,1,193614 +pos,POS-C030142,Cn1cc(-c2cnn3c(N)c(Br)c([C@H]4CCCNC4)nc23)cn1,train,5,0,1,98122 +pos,POS-C030143,Cn1cc(-c2csc(NC(=O)C3CCOCC3)n2)cn1,train,5,0,1,46007 +pos,POS-C030145,Cn1cc(-c2nc(C(=O)NC3CCN(c4nccn4C)CC3)cs2)cn1,train,5,0,1,185155 +pos,POS-C030147,Cn1cc(-c2nc(C3CCCCCN3C(=O)C3CC3)no2)cn1,train,8,0,1,146437 +pos,POS-C030148,Cn1cc(-c2nc(N[C@@H]3CCCC[C@@H]3N)c(F)c3c2C(=O)NC3)cn1,train,7,0,1,182749 +pos,POS-C030149,Cn1cc(-c2ncc(C(=O)N3C[C@@H](CN)[C@H](c4ccccc4)C3)s2)cn1,train,8,0,1,257483 +pos,POS-C030150,Cn1cc(-c2ncc(C(=O)O)s2)cn1,train,8,0,1,438185 +pos,POS-C030152,Cn1cc(-c2ncccc2C(=O)O)cn1,train,8,0,1,9425 +pos,POS-C030153,Cn1cc(-c2ncccc2CNC(=O)CCC(=O)c2ccccc2)cn1,train,8,0,1,283198 +pos,POS-C030154,Cn1cc(-c2ncccc2CNC(=O)OCC2CCCCO2)cn1,train,16,0,2,188564 +pos,POS-C030155,Cn1cc(-c2ncccc2CNC(=O)OCc2ccccn2)cn1,train,5,0,1,168923 +pos,POS-C030156,Cn1cc(-c2ncccc2CNC(=O)c2cncc(F)c2)cn1,train,8,0,1,120800 +pos,POS-C030157,Cn1cc(-c2nccnc2CNC(=O)c2ccc3c(c2)OCO3)cn1,train,8,0,1,162815 +pos,POS-C030158,Cn1cc(-c2nccnc2CNC(=O)c2ccccc2Cl)cn1,train,5,0,1,120181 +pos,POS-C030159,Cn1cc(-c2nn(C)cc2C(=O)NCc2cccc(Cn3cccn3)c2)cn1,train,8,0,1,285536 +pos,POS-C030162,Cn1cc(-c2nnnn2-c2ccccc2)c(=O)c2ccccc21,train,5,0,1,465685 +pos,POS-C030163,Cn1cc(-c2noc(-c3cc(Br)cc4[nH]c(=O)[nH]c34)n2)cn1,train,1,0,1,54540 +pos,POS-C030165,Cn1cc(-c2nsc(NC(=O)c3ccn(CC(F)F)n3)n2)cn1,train,8,0,1,22457 +pos,POS-C030166,Cn1cc(-n2cc(C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc2=O)cn1,train,8,0,1,308048 +pos,POS-C030167,Cn1cc(-n2cc(C(=O)O)ccc2=O)cn1,train,8,0,1,9548 +pos,POS-C030171,Cn1cc(/C=N/NC(=O)COc2ccccc2C#N)c2ccccc21,train,5,0,1,242036 +pos,POS-C030174,Cn1cc(Br)c(C(=O)N2CCN(c3cccc(Cl)c3)CC2)n1,train,5,0,1,91795 +pos,POS-C030175,Cn1cc(Br)c(C(=O)N2CCOC3(CCOC3)C2)n1,train,8,0,1,450401 +pos,POS-C030176,Cn1cc(Br)c(C(=O)NCc2ccc(F)cc2)n1,train,5,0,1,22110 +pos,POS-C030177,Cn1cc(Br)c(C(=O)Nc2nc3ccccc3s2)n1,train,8,0,1,506494 +pos,POS-C030179,Cn1cc(Br)cc(NC(=O)N2CC3(CCC3)C2c2ccccc2)c1=O,train,5,0,1,251219 +pos,POS-C030180,Cn1cc(Br)cc(NC(=O)NC2(C(N)=O)CC2)c1=O,train,5,0,1,13931 +pos,POS-C030181,Cn1cc(C#N)c(NC(=O)C2CCc3ccccc3C2)n1,train,5,0,1,127833 +pos,POS-C030182,Cn1cc(C(=O)N(Cc2ccoc2)Cc2cccs2)nn1,train,5,0,1,61977 +pos,POS-C030183,Cn1cc(C(=O)N2CC(CO)c3ccccc32)c(C(C)(C)C)n1,train,7,0,1,227327 +pos,POS-C030186,Cn1cc(C(=O)N2CC3(CC(c4ccccc4)C3)C2)c(C(F)F)n1,train,8,0,1,212774 +pos,POS-C030187,Cn1cc(C(=O)N2CC3CN(c4ccc(C(F)(F)F)cn4)CC3C2)c2ccccc21,train,8,0,1,332571 +pos,POS-C030188,Cn1cc(C(=O)N2CC3CN(c4ncnc5c4ncn5C)CC3C2)c(C(F)F)n1,train,8,0,1,530058 +pos,POS-C030189,Cn1cc(C(=O)N2CCC(COc3ccncc3Cl)CC2)nn1,train,5,0,1,98566 +pos,POS-C030190,Cn1cc(C(=O)N2CCC(Cc3ccc(F)c(F)c3)CC2)nn1,train,8,0,1,133747 +pos,POS-C030191,Cn1cc(C(=O)N2CCC(S(C)(=O)=O)C2)c(-c2cccs2)n1,train,5,0,1,510254 +pos,POS-C030192,Cn1cc(C(=O)N2CCCC2)cc(NC(=O)c2cccs2)c1=O,train,13,0,1,131044 +pos,POS-C030193,Cn1cc(C(=O)N2CCCC2c2cccc(F)c2)cn1,train,8,0,1,92791 +pos,POS-C030194,Cn1cc(C(=O)N2CCCC2c2nc3ccccc3[nH]2)c2ccccc21,train,8,0,1,308959 +pos,POS-C030195,Cn1cc(C(=O)N2CCCCC2Cc2ccccc2Br)ccc1=O,train,5,0,1,479524 +pos,POS-C030196,Cn1cc(C(=O)N2CCN(C(=O)Cc3ccc(Cl)cc3)CC2)c(C(F)F)n1,train,5,0,1,212370 +pos,POS-C030197,Cn1cc(C(=O)N2CCN(c3ccc(C(F)(F)F)nn3)CC2)nn1,train,8,0,1,41679 +pos,POS-C030198,Cn1cc(C(=O)N2CCN(c3ncnc(-c4ccccc4)c3F)CC2)c(C(F)F)n1,train,8,0,1,279661 +pos,POS-C030199,Cn1cc(C(=O)NC2(C(=O)O)CC2)c2ccccc21,train,5,0,1,61609 +pos,POS-C030200,Cn1cc(C(=O)NC2CCC(C(=O)O)CC2)c(-c2ccco2)n1,train,8,0,1,139087 +pos,POS-C030201,Cn1cc(C(=O)NC2CCCC2)c2[nH]c(=O)n(-c3ccc(Cl)cc3)c(=O)c21,train,5,0,1,478716 +pos,POS-C030202,Cn1cc(C(=O)NC2CCN(CC(F)(F)F)CC2)ccc1=O,train,8,0,1,71075 +pos,POS-C030203,Cn1cc(C(=O)NC2CCN(c3nc4c(F)cccc4o3)CC2)cn1,train,8,0,1,171197 +pos,POS-C030204,Cn1cc(C(=O)NC2CCNC23CCC3)ncc1=O,train,8,0,1,49276 +pos,POS-C030205,Cn1cc(C(=O)NCC2(C(O)c3ccccc3)CC2)c(-c2cccnc2)n1,train,8,0,1,313650 +pos,POS-C030206,Cn1cc(C(=O)NCC2(N3CCSCC3)CCOCC2)nn1,train,8,0,1,78808 +pos,POS-C030207,Cn1cc(C(=O)NCC2(O)CCCCCC2)cn1,train,5,0,1,51885 +pos,POS-C030208,Cn1cc(C(=O)NCC2CC(=O)N(Cc3ccccc3)C2)nn1,train,8,0,1,140109 +pos,POS-C030209,Cn1cc(C(=O)NCC2CCN(C(=O)c3ncoc3-c3ccon3)CC2)cn1,train,8,0,1,530253 +pos,POS-C030210,Cn1cc(C(=O)NCC2CCN(c3ccncc3)CC2)c(=O)c2cnn(C)c21,train,6,0,1,293616 +pos,POS-C030211,Cn1cc(C(=O)NCCC2C(=O)Nc3ccccc32)c(C2CCCCC2)n1,train,8,0,1,543236 +pos,POS-C030212,Cn1cc(C(=O)NCCc2ccccc2)c(S(=O)(=O)N2CCSCC2)n1,train,5,0,1,188786 +pos,POS-C030214,Cn1cc(C(=O)NCCc2nc(-c3ccc(Cl)cc3)no2)c(C(F)F)n1,train,5,0,1,461432 +pos,POS-C030215,Cn1cc(C(=O)NCCc2nc3ccccc3n2C)c2ccccc21,train,8,0,1,282979 +pos,POS-C030216,Cn1cc(C(=O)NCCn2cc(-c3ccc(C(=O)O)cn3)nn2)cn1,train,5,0,1,91436 +pos,POS-C030217,Cn1cc(C(=O)NCc2ccc(C(N)=O)cc2)c(-c2ccoc2)n1,train,5,0,1,165089 +pos,POS-C030220,Cn1cc(C(=O)N[C@H](CC(N)=O)c2ccccc2)c2cc(F)ccc21,train,8,0,1,245648 +pos,POS-C030222,Cn1cc(C(=O)Nc2ccc([C@@H]3C[C@H]3NCC3CC3)cc2)cn1,train,5,0,1,475456 +pos,POS-C030224,Cn1cc(C(=O)Nc2cccc(-c3cn[nH]c3)c2)c(C(C)(C)C)n1,train,7,0,1,221939 +pos,POS-C030228,Cn1cc(C(=O)Nc2cnn(Cc3ccccc3)c2)c(C2CCCCC2)n1,train,8,0,1,320431 +pos,POS-C030229,Cn1cc(C(=O)Nc2n[nH]c(-c3ccccc3F)n2)cn1,train,5,0,1,37082 +pos,POS-C030230,Cn1cc(C(=O)O)[nH]c1=O,train,5,0,1,427620 +pos,POS-C030231,Cn1cc(C(=O)O)c(-c2ccc(F)cc2F)n1,train,8,0,1,19873 +pos,POS-C030232,Cn1cc(C(=O)O)c(-c2ccccc2Cl)n1,train,8,0,1,20575 +pos,POS-C030233,Cn1cc(C(=O)O)c(-c2cccnc2)n1,train,8,0,1,9334 +pos,POS-C030235,Cn1cc(C(=O)O)c(-c2coc3ccccc23)n1,train,8,0,1,451042 +pos,POS-C030236,Cn1cc(C(=O)O)c(=O)c2cc(Cl)ccc21,train,5,0,1,448643 +pos,POS-C030237,Cn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCOCC3)cc21,train,5,0,1,512925 +pos,POS-C030238,Cn1cc(C(=O)O)c(C(C)(C)C)n1,train,9,0,1,442497 +pos,POS-C030239,Cn1cc(C(=O)O)c(C2CC2)n1,train,8,0,1,434881 +pos,POS-C030240,Cn1cc(C(=O)O)c(C2CC3CCC2C3)n1,train,8,0,1,29227 +pos,POS-C030242,Cn1cc(C(=O)O)c(C2CCCCC2)n1,train,8,0,1,448285 +pos,POS-C030246,Cn1cc(C(=O)O)c2c(c1=O)CCCC2,train,6,0,1,14966 +pos,POS-C030247,Cn1cc(C(=O)O)c2ccc(N3CCC(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)CC3)cc21,train,5,0,1,398145 +pos,POS-C030249,Cn1cc(C(=O)O)ccc1=O,train,10,0,1,433465 +pos,POS-C030250,Cn1cc(C(=O)O)nn1,train,5,0,1,424683 +pos,POS-C030251,Cn1cc(C(=O)[C@@H]2CCc3nc[nH]c3C2)c2ccccc21,train,16,0,1,167127 +pos,POS-C030252,Cn1cc(C(C)(C)C(=O)O)cn1,train,8,0,1,558593 +pos,POS-C030253,Cn1cc(C(CO)Nc2nc(-c3cnccn3)nc3sc4c(c23)CCCC4)cn1,train,8,0,1,285585 +pos,POS-C030254,Cn1cc(C(F)(F)F)nc1-c1cc(C(=O)NC2CC2)c(Cl)cc1F,train,6,0,1,456003 +pos,POS-C030256,Cn1cc(C(N)=O)cc1C(=O)NC[C@@H]1C[C@H]1c1ccccc1,train,8,0,1,175344 +pos,POS-C030257,Cn1cc(C(N)=O)ccc1=O,train,5,0,1,433849 +pos,POS-C030258,Cn1cc(C(O)C(=O)O)cn1,train,5,0,1,430753 +pos,POS-C030259,Cn1cc(C2=C(c3c4n(c5ccccc35)CCC(CN)C4)C(=O)NC2=O)c2ccccc21,train,8,0,1,384206 +pos,POS-C030261,Cn1cc(C2=C(c3cn(C4CCN(Cc5ccccn5)CC4)c4ccccc34)C(=O)NC2=O)c2ccccc21,train,13,0,1,410199 +pos,POS-C030264,Cn1cc(C2C(=O)N=C(c3ccccc3)NN2C(=O)c2ccccc2)c2ccccc21,train,8,0,1,550128 +pos,POS-C030265,Cn1cc(C2C(C(=O)O)CC(=O)N2C(C)(C)C)cn1,train,8,0,1,50265 +pos,POS-C030266,Cn1cc(C2CC(C(=O)O)CN(C(=O)c3ccncc3)C2)cn1,train,8,0,1,135702 +pos,POS-C030269,Cn1cc(C2CCCCN2c2cc(C(F)(F)F)ncn2)cn1,train,8,0,1,65856 +pos,POS-C030270,Cn1cc(C2CCCN(C(=O)c3ccc4ncsc4c3)C2)cn1,train,8,0,1,172984 +pos,POS-C030272,Cn1cc(C2CCCN2C(=O)NC2C3CCOC3C23CCC3)cn1,train,8,0,1,235170 +pos,POS-C030273,Cn1cc(C2CCN(C(=O)COc3ccccc3Cl)CC2)cn1,train,8,0,1,178392 +pos,POS-C030274,Cn1cc(C2CN(C(=O)Cc3cccs3)Cc3ccccc32)cn1,train,5,0,1,249898 +pos,POS-C030277,Cn1cc(C2CN(C(=O)c3ccccc3F)Cc3ccccc32)cn1,train,12,0,1,277588 +pos,POS-C030279,Cn1cc(C2c3ccccc3C(=O)N2CCO)c2ccccc21,train,8,0,1,246068 +pos,POS-C030281,Cn1cc(CC(=O)N2CC(Nc3ncccn3)C2)c2ccccc21,train,5,0,1,214789 +pos,POS-C030282,Cn1cc(CC(=O)N2CC3CN(c4nccc(C(F)(F)F)n4)CC3C2)c2ccccc21,train,8,0,1,545121 +pos,POS-C030283,Cn1cc(CC(=O)N2CCC(COc3ccc(F)cn3)C2)c2ccccc21,train,5,0,1,487040 +pos,POS-C030285,Cn1cc(CC(=O)N2CCCC(CCC(=O)O)C2)c(C(F)(F)F)n1,train,8,0,1,514343 +pos,POS-C030286,Cn1cc(CC(=O)NC2(C(N)=O)CCCCC2)cn1,train,5,0,1,51450 +pos,POS-C030288,Cn1cc(CC(=O)NCCn2ncccc2=O)c2ccccc21,train,8,0,1,172219 +pos,POS-C030289,Cn1cc(CC(=O)NCc2nc(-c3ccccc3)no2)c2ccccc21,train,8,0,1,278262 +pos,POS-C030295,Cn1cc(CCC(=O)N2CCCC2Cc2cccc(F)c2)cn1,train,8,0,1,223768 +pos,POS-C030296,Cn1cc(CCC(=O)O)c2ccccc21,train,5,0,1,449571 +pos,POS-C030297,Cn1cc(CCC(=O)O)cn1,train,8,0,1,557905 +pos,POS-C030298,Cn1cc(CCC(=O)O)nn1,train,5,0,1,430993 +pos,POS-C030301,Cn1cc(CCNC(=O)N2CCCC2c2ccc(F)cc2)cn1,train,8,0,1,182699 +pos,POS-C030303,Cn1cc(CCNC(=O)c2cc(=O)[nH]c3ccccc23)c2ccccc21,train,8,0,1,307044 +pos,POS-C030304,Cn1cc(CCNC(=O)c2cc(Br)cnc2C2CC2)cn1,train,5,0,1,458113 +pos,POS-C030305,Cn1cc(CCNc2nccn3nc(C(F)(F)F)cc23)cn1,train,8,0,1,40051 +pos,POS-C030306,Cn1cc(CCn2cnc(-c3cnn(C)c3)c2-c2ccc(C#N)cc2)cn1,train,5,0,1,280737 +pos,POS-C030308,Cn1cc(CN2CCC(N)C2)c(C(N)=O)n1,train,5,0,1,5650 +pos,POS-C030309,Cn1cc(CN2CCC3CN(c4ccc(C#N)cn4)CC32)cn1,train,8,0,1,181558 +pos,POS-C030310,Cn1cc(CN2CCCNC(=O)C2Cc2ccccc2)cn1,train,5,0,1,187488 +pos,POS-C030312,Cn1cc(CN2CCS(=O)(=O)CC2)c(C2CCCC2)n1,train,5,0,1,455542 +pos,POS-C030313,Cn1cc(CN2Cc3ccccc3CC2C(=O)O)nn1,train,5,0,1,510096 +pos,POS-C030314,Cn1cc(CNC(=O)Nc2cnc(C(C)(C)C)nc2)cn1,train,8,0,1,76080 +pos,POS-C030315,Cn1cc(CNC(=O)c2cccc(I)c2)cn1,train,8,0,1,24008 +pos,POS-C030316,Cn1cc(CNCC2(O)CCCc3ccccc32)c(-c2ccncc2)n1,train,8,0,1,318078 +pos,POS-C030317,Cn1cc(CNCC2CCCc3ccc(C(=O)O)cc32)cn1,train,5,0,1,183019 +pos,POS-C030319,Cn1cc(CN[C@@H]2CC(Cn3cc(Cl)cn3)C[C@H]2O)c(C2CC2)n1,train,5,0,1,192164 +pos,POS-C030321,Cn1cc(C[C@H](N)C(=O)O)c2ccccc21,train,5,0,1,449865 +pos,POS-C030322,Cn1cc(Cl)c(C(=O)N(Cc2ccccc2)c2ccccn2)n1,train,5,0,1,161366 +pos,POS-C030323,Cn1cc(Cl)c(C(=O)N/N=C/c2ccc3c4c(cccc24)CC3)n1,train,8,0,1,201527 +pos,POS-C030324,Cn1cc(Cl)c(C(=O)N2CCN(C3CCC3)CC2)n1,train,8,0,1,49897 +pos,POS-C030325,Cn1cc(Cl)c(C(=O)NNC(=S)Nc2cccc(Cl)c2)n1,train,5,0,1,22205 +pos,POS-C030327,Cn1cc(Cl)cc1C(=O)N1CCCC(C(C)(C)C(=O)O)C1,train,5,0,1,107701 +pos,POS-C030328,Cn1cc(Cl)cc1C(=O)NC1(C(=O)O)CCSC1,train,5,0,1,14072 +pos,POS-C030330,Cn1cc(Cn2cc(CC(C)(O)c3cccs3)nn2)cn1,train,5,0,1,454586 +pos,POS-C030332,Cn1cc(I)c(C(=O)NC2CCCCC2)n1,train,8,0,1,17276 +pos,POS-C030333,Cn1cc(I)c(C(=O)NCC2CCCO2)n1,train,5,0,1,4302 +pos,POS-C030334,Cn1cc(I)c(C(=O)Nc2ccon2)n1,train,8,0,1,437923 +pos,POS-C030335,Cn1cc(I)c(C(=O)Nc2nccs2)n1,train,8,0,1,437939 +pos,POS-C030336,Cn1cc(N2CC(C(=O)N3CCOCC3(C)C)CCC2=O)cn1,train,8,0,1,464691 +pos,POS-C030338,Cn1cc(N2CC(C(=O)O)CCC2=O)cn1,train,8,0,1,3305 +pos,POS-C030339,Cn1cc(N2CCC(N3C(=O)C4CCCCN4C3=O)C2=O)cn1,train,5,0,1,104000 +pos,POS-C030341,Cn1cc(N2CCC(NC(=O)C3(c4ccc(Cl)cc4)CCCC3)CC2)c(=O)n(C)c1=O,train,8,0,1,358570 +pos,POS-C030342,Cn1cc(N2CCC(NC(=O)c3cc(F)cc(Cl)c3)CC2)c(=O)n(C)c1=O,train,5,0,1,216004 +pos,POS-C030343,Cn1cc(N2CCC(NS(=O)(=O)C3CC3)CC2)c(=O)n(C)c1=O,train,8,0,1,78432 +pos,POS-C030344,Cn1cc(N2CCC(Nc3ncc(Br)cn3)CC2)c(=O)n(C)c1=O,train,5,0,1,101838 +pos,POS-C030345,Cn1cc(N2CCN(C(=O)C3CC4CCCC(C3)C4N)CC2)cn1,train,8,0,1,237447 +pos,POS-C030346,Cn1cc(N2CCN(c3ncnc4c(F)cccc34)CC2)cn1,train,5,0,1,130655 +pos,POS-C030348,Cn1cc(NC(=O)C2(c3ccc(F)cc3F)CCOCC2)cn1,train,8,0,1,130041 +pos,POS-C030349,Cn1cc(NC(=O)CCCc2nc(=O)c3ccccc3[nH]2)cn1,train,8,0,1,131836 +pos,POS-C030352,Cn1cc(NC(=O)N2CCOC3(CCCC3)C2)c(-c2ccccc2)n1,train,8,0,1,265022 +pos,POS-C030353,Cn1cc(NC(=O)NC(C)(C)C)c(-c2ccccc2)n1,train,8,0,1,514461 +pos,POS-C030355,Cn1cc(NC(=O)NCc2c(F)cccc2F)c2ccccc21,train,5,0,1,161568 +pos,POS-C030356,Cn1cc(NC(=O)Nc2ccc(F)c(F)c2)c2ccccc21,train,5,0,1,461275 +pos,POS-C030358,Cn1cc(NC(=O)c2ccc3nncn3c2)c(C(F)(F)F)n1,train,8,0,1,35157 +pos,POS-C030359,Cn1cc(NC(=O)c2cccc(C3CCOC3)c2)cn1,train,8,0,1,96208 +pos,POS-C030361,Cn1cc(NS(=O)(=O)c2ccc(CC(=O)O)cc2)c(C2CC2)n1,train,8,0,1,458376 +pos,POS-C030362,Cn1cc(Nc2cccc(C(=O)O)c2)cn1,train,8,0,1,11638 +pos,POS-C030363,Cn1cc(Nc2ccccc2)c(C(=O)O)n1,train,5,0,1,11763 +pos,POS-C030365,Cn1cc(OC2(C(=O)O)CC2)cn1,train,8,0,1,501506 +pos,POS-C030366,Cn1cc(OCc2ccc(F)cc2)c(=O)cc1C(=O)NCc1ccco1,train,6,0,1,243505 +pos,POS-C030368,Cn1cc(Oc2ccccc2C(=O)Nc2ccc3c(c2)CC(=O)N3)cn1,train,5,0,1,242111 +pos,POS-C030369,Cn1cc(Oc2ccccc2C(=O)O)cn1,train,8,0,1,10753 +pos,POS-C030370,Cn1cc(S(=O)(=O)N(CCO)c2ccccc2)c(C2CCCC2)n1,train,8,0,1,190332 +pos,POS-C030371,Cn1cc(S(=O)(=O)N2CC(N)C2)cn1,train,5,0,1,431756 +pos,POS-C030372,Cn1cc(S(=O)(=O)N2CC3CN(c4cnccn4)CC3C2)cn1,train,7,0,1,72676 +pos,POS-C030373,Cn1cc(S(=O)(=O)N2CCC(COc3ncccn3)CC2)cn1,train,5,0,1,74271 +pos,POS-C030374,Cn1cc(S(=O)(=O)N2CCCC2)cc1C(=O)O,train,8,0,1,4505 +pos,POS-C030377,Cn1cc(S(=O)(=O)N2CCCCC2)cc1C(=O)O,train,8,0,1,17485 +pos,POS-C030378,Cn1cc(S(=O)(=O)N2CCCCC2C(=O)O)c(C2CCCC2)n1,train,5,0,1,112631 +pos,POS-C030381,Cn1cc(S(=O)(=O)N2CCOCC2)cc1C(=O)N1CCN(c2ccc(F)cc2)CC1,train,8,0,1,294575 +pos,POS-C030382,Cn1cc(S(=O)(=O)N2CCOCC2)cc1C(=O)NS(=O)(=O)N1CCc2ccccc21,train,5,0,1,226095 +pos,POS-C030383,Cn1cc(S(=O)(=O)N2Cc3ccccc3C(c3ccccc3)C2)c(C(F)(F)F)n1,train,5,0,1,277379 +pos,POS-C030385,Cn1cc(S(=O)(=O)NCC(Cc2cccc(Cl)c2)C(=O)O)cn1,train,5,0,1,65326 +pos,POS-C030389,Cn1cc(S(=O)(=O)Nc2ccc3c(c2)N(C(=O)C2CC2)CC3)cn1,train,5,0,1,135958 +pos,POS-C030390,Cn1cc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(F)c(Cl)c2)cn1,train,5,0,1,199751 +pos,POS-C030392,Cn1cc(SCC(=O)N2CCc3ccccc32)c2ccccc21,train,8,0,1,478511 +pos,POS-C030393,Cn1cc(SCC(=O)NC2CCCCC2)c2ccccc21,train,9,0,1,470010 +pos,POS-C030394,Cn1cc(SCC(=O)NCc2ccccc2)c2ccccc21,train,8,0,1,211173 +pos,POS-C030395,Cn1cc([C@@H]2CCO[C@@H]2C(=O)O)cn1,train,8,0,1,441267 +pos,POS-C030397,Cn1cc([C@@H]2C[C@H]2C(=O)NCCc2ccc(Cl)cc2)cn1,train,5,0,1,133230 +pos,POS-C030398,Cn1cc([C@@H]2OCCC[C@H]2C(=O)O)cn1,train,8,0,1,4434 +pos,POS-C030402,Cn1cc([C@H]2[C@H](CNC(=O)c3cccc(C(=O)O)c3)CC(=O)N2C(C)(C)C)cn1,train,8,0,1,322150 +pos,POS-C030403,Cn1cc2c(N3CCSCC3)nc(C(=O)N3CCN(C4CCCC4)CC3)nc2n1,train,5,0,1,300593 +pos,POS-C030404,Cn1cc2c(n1)C(O)CC1(CCN(C(=O)c3ccc(-c4cnco4)cc3)CC1)O2,train,5,0,1,313925 +pos,POS-C030405,Cn1cc2c(n1)CCCC2C(=O)O,train,9,0,1,441048 +pos,POS-C030406,Cn1cc2c(n1)CCCC2NC(=O)C1(c2cccc(F)c2)CCOCC1,train,8,0,1,291989 +pos,POS-C030407,Cn1cc2c3c(cccc31)CN(C(=O)c1cc(F)ccc1Cl)CC2,train,8,0,1,240889 +pos,POS-C030408,Cn1cc2cc(C(F)(F)c3nnc4ccc(-c5cnn(C6CC6)c5)nn34)c(F)cc2n1,train,5,0,1,274621 +pos,POS-C030410,Cn1ccc(-c2cc(C(=O)N3CCN(Cc4ccco4)CC3)no2)n1,train,5,0,1,468670 +pos,POS-C030411,Cn1ccc(-c2cc(C(=O)NC3CCCN(c4cccc(F)c4)C3)[nH]n2)c1,train,8,0,1,286584 +pos,POS-C030412,Cn1ccc(-c2cc(C(=O)O)[nH]n2)c1,train,9,0,1,446390 +pos,POS-C030413,Cn1ccc(-c2cncc(CNc3cc(C(=O)Nc4cccc(OC(F)(F)F)c4)ccc3F)c2)n1,train,5,0,1,548509 +pos,POS-C030414,Cn1ccc(-c2nc(CN3CCC(c4ncn[nH]4)CC3)cs2)n1,train,8,0,1,459376 +pos,POS-C030417,Cn1ccc(-c2noc(C3CCN3C3CCCC3)n2)n1,train,8,0,1,73968 +pos,POS-C030418,Cn1ccc(-n2cnc(C(=O)O)c2)n1,train,6,0,1,438460 +pos,POS-C030419,Cn1ccc(=O)c(C(=O)NC2CCCC3(CC3)C2)c1,train,5,0,1,105670 +pos,POS-C030420,Cn1ccc(C(=O)N2CC3CN(c4ccc(C5CC5)nn4)CC3C2)n1,train,7,0,1,226359 +pos,POS-C030421,Cn1ccc(C(=O)N2CCC(C(=O)O)CC2)cc1=O,train,8,0,1,45681 +pos,POS-C030422,Cn1ccc(C(=O)N2CCC(N3CCOCC3)C2)n1,train,8,0,1,51434 +pos,POS-C030423,Cn1ccc(C(=O)N2CCCC(C(=O)O)C2)cc1=O,train,8,0,1,45673 +pos,POS-C030424,Cn1ccc(C(=O)N2CCCC2c2cccc(F)c2)n1,train,8,0,1,92799 +pos,POS-C030425,Cn1ccc(C(=O)N2CCCCC2C(=O)Nc2nc3cc4c(cc3s2)OCCO4)cc1=O,train,8,0,1,334711 +pos,POS-C030427,Cn1ccc(C(=O)N2CCN(c3nccs3)CC2)n1,train,8,0,1,28028 +pos,POS-C030429,Cn1ccc(C(=O)Nc2ccc(Cc3ccncc3)cc2)n1,train,8,0,1,165058 +pos,POS-C030430,Cn1ccc(C(=O)Nc2nc(-c3ccc(-c4ccccc4)cc3)cs2)n1,train,5,0,1,275769 +pos,POS-C030433,Cn1ccc(C(=O)O)cc1=O,train,8,0,1,433412 +pos,POS-C030434,Cn1ccc(C(C)(C)C(=O)O)n1,train,9,0,1,558426 +pos,POS-C030435,Cn1ccc(C2CCCN(S(=O)(=O)Cc3ccccc3F)C2)n1,train,8,0,1,141946 +pos,POS-C030436,Cn1ccc(CC(=O)O)n1,train,5,0,1,430453 +pos,POS-C030437,Cn1ccc(CCC(=O)O)n1,train,8,0,1,557765 +pos,POS-C030438,Cn1ccc(CN2CCC(C(=O)O)c3ccccc32)n1,train,5,0,1,96129 +pos,POS-C030441,Cn1ccc(CN2CCN(Cc3cccc(F)c3)CC2)cc1=O,train,8,0,1,223800 +pos,POS-C030442,Cn1ccc(CNC(=O)N2C3CCC2c2ccccc23)n1,train,8,0,1,135458 +pos,POS-C030443,Cn1ccc(CNC(=O)N2CCCC3(CCCCC3)C2)n1,train,8,0,1,154240 +pos,POS-C030445,Cn1ccc(CNC(=O)c2ccc(F)cc2Cl)n1,train,8,0,1,22235 +pos,POS-C030446,Cn1ccc(CNS(=O)(=O)c2ccc3c(c2)C(C)(C)CC(=O)N3)n1,train,5,0,1,143874 +pos,POS-C030447,Cn1ccc(Cn2cnc3c(oc4ccccc43)c2=O)cc1=O,train,5,0,1,521752 +pos,POS-C030448,Cn1ccc(Cn2cnc3cc(-c4ccccc4)sc3c2=O)cc1=O,train,5,0,1,477874 +pos,POS-C030449,Cn1ccc(N2CC(C(=O)O)CC2=O)n1,train,8,0,1,440202 +pos,POS-C030450,Cn1ccc(N2CCCC(NC(=O)NC(CO)Cc3ccc(F)cc3)C2=O)n1,train,5,0,1,263864 +pos,POS-C030451,Cn1ccc(NC(=O)NC2CCN(CCc3ccccc3)CC2)n1,train,8,0,1,233572 +pos,POS-C030452,Cn1ccc(NC(=O)c2ccc(C(F)(F)F)cc2[N+](=O)[O-])n1,train,8,0,1,35125 +pos,POS-C030454,Cn1ccc(NS(=O)(=O)c2cccc(Cl)c2F)n1,train,5,0,1,8799 +pos,POS-C030455,Cn1ccc(Nc2ccc(C(=O)N3CCC(c4ncc[nH]4)CC3)cc2)n1,train,5,0,1,260666 +pos,POS-C030456,Cn1ccc(Nc2ccc(C(=O)O)cc2)n1,train,8,0,1,11668 +pos,POS-C030459,Cn1ccc2c(C(=O)N3CCC(c4ncon4)CC3)cccc21,train,8,0,1,172012 +pos,POS-C030460,Cn1ccc2c(C(=O)N3CCCC(c4cn[nH]c4)C3)cccc21,train,8,0,1,218332 +pos,POS-C030461,Cn1ccc2c(C(=O)Nc3cn[nH]c3-c3nccs3)cccc21,train,8,0,1,119497 +pos,POS-C030463,Cn1ccc2c(N3CCC(COc4cnccn4)CC3)ncnc21,train,7,0,1,525155 +pos,POS-C030466,Cn1ccc2c(N3CCN(c4cnsn4)CC3)ncnc21,train,8,0,1,43958 +pos,POS-C030467,Cn1ccc2c(OCC(=O)NCCNc3ncccn3)cccc21,train,13,0,2,177263 +pos,POS-C030468,Cn1ccc2c(OCC(=O)NCCc3ccncc3)cccc21,train,8,0,1,473927 +pos,POS-C030469,Cn1ccc2c(OCC(=O)Nc3ccc(C(F)(F)F)cn3)cccc21,train,8,0,1,159263 +pos,POS-C030471,Cn1ccc2c(cc(C(=O)NCc3cc(F)cc(F)c3)n2C)c1=O,train,5,0,1,161631 +pos,POS-C030472,Cn1ccc2c(cc(C(=O)NCc3cccc(Cl)c3)n2C)c1=O,train,5,0,1,163411 +pos,POS-C030474,Cn1ccc2cc(CCC(=O)N3CCN(c4ccccc4)CC3)ccc21,train,8,0,1,339299 +pos,POS-C030475,Cn1ccc2cc(NC(=O)CC(c3ccsc3)n3cccc3)ccc21,train,5,0,1,280483 +pos,POS-C030476,Cn1ccc2ccc(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)cc21,train,5,0,1,246273 +pos,POS-C030477,Cn1ccc2ccc(NC(=O)N3CC4CCCCCCC43)cc21,train,8,0,1,266676 +pos,POS-C030478,Cn1ccc2ccc(NC(=O)N3CCC(C(C)(C)C)C3)cc2c1=O,train,8,0,1,266826 +pos,POS-C030479,Cn1ccc2cccc(S(=O)(=O)Nc3cnc(C4CC4)nc3)c21,train,5,0,1,127971 +pos,POS-C030481,Cn1cccc(C(=O)N2CCC(COc3ncccn3)CC2)c1=O,train,8,0,1,469405 +pos,POS-C030482,Cn1cccc(C(=O)N2CCC3(CC2)OC(=O)c2ccccc23)c1=O,train,5,0,1,246617 +pos,POS-C030483,Cn1cccc(C(=O)N2CCCN(C3CCSCC3)CC2)c1=O,train,13,0,1,471151 +pos,POS-C030485,Cn1cccc(C(=O)NC2(c3cccs3)CCCC2)c1=O,train,5,0,1,134819 +pos,POS-C030486,Cn1cccc(C(=O)NCC(OCCO)c2cccs2)c1=O,train,5,0,1,99666 +pos,POS-C030487,Cn1cccc(C(=O)NCC(c2ccco2)n2cccn2)c1=O,train,5,0,1,128319 +pos,POS-C030491,Cn1cccc(C(=O)NCC2CCN(CC(F)(F)F)CC2)c1=O,train,8,0,1,105526 +pos,POS-C030492,Cn1cccc(C(=O)NCCn2cc(-c3ccco3)cn2)c1=O,train,8,0,1,128311 +pos,POS-C030493,Cn1cccc(C(=O)NCc2cc(-c3ccccc3)on2)c1=O,train,8,0,1,466166 +pos,POS-C030495,Cn1cccc(C(=O)O)c1=O,train,6,0,1,433433 +pos,POS-C030497,Cn1cccc1-c1cc(C(F)(F)F)nc(NC(N)=S)n1,train,16,0,1,10409 +pos,POS-C030498,Cn1cccc1-c1noc(CNC(=O)CNC(=O)c2ccccc2)n1,train,5,0,1,169159 +pos,POS-C030500,Cn1cccc1-c1noc(CNC(=O)c2ccc3[nH]ccc3c2)n1,train,5,0,1,162795 +pos,POS-C030501,Cn1cccc1-c1noc(CNC(=O)c2cnn(-c3ccccc3)n2)n1,train,5,0,1,162933 +pos,POS-C030502,Cn1cccc1/C=C1\C(=O)NC(=O)c2ccccc21,train,5,0,1,83956 +pos,POS-C030504,Cn1cccc1C(=O)N1CCC(n2c(=O)[nH]c3ccc(F)cc3c2=O)CC1,train,8,0,1,248911 +pos,POS-C030505,Cn1cccc1C(=O)N1CCN(c2cc3c(nn2)CCCC3)CC1,train,8,0,1,229065 +pos,POS-C030506,Cn1cccc1C(CNC(=O)COc1ccc(Cl)cc1)N1CCc2ccccc2C1,train,5,0,1,366954 +pos,POS-C030507,Cn1cccc1C(CNC(=O)NCc1cccs1)N1CCOCC1,train,8,0,1,526489 +pos,POS-C030508,Cn1cccc1C(CNC(=O)c1c(F)cccc1F)N1CCOCC1,train,5,0,1,474630 +pos,POS-C030510,Cn1cccc1C(CNC(=O)c1ccc2ccccc2c1)N1CCCC1,train,5,0,1,339281 +pos,POS-C030511,Cn1cccc1C1CCCCCN1C(=O)CNC(=O)CC(C)(C)C,train,8,0,1,272594 +pos,POS-C030512,Cn1cccc1CN(C(=O)c1ccccc1Br)C1CC1,train,5,0,1,129284 +pos,POS-C030513,Cn1cccc1CN(Cc1cccs1)C(=O)CCc1ccccc1F,train,5,0,1,538812 +pos,POS-C030515,Cn1cccc1CNC(=O)CCc1nc(=O)c2ccccc2[nH]1,train,8,0,1,172272 +pos,POS-C030516,Cn1ccnc(N2C3CCC2CC(n2cc(Cl)cn2)C3)c1=O,train,5,0,1,98522 +pos,POS-C030517,Cn1ccnc(N2CC(Oc3ccnc(C(F)(F)F)c3)C2)c1=O,train,8,0,1,509447 +pos,POS-C030518,Cn1ccnc(N2CCC(COc3cccc(C(F)(F)F)n3)C2)c1=O,train,5,0,1,130436 +pos,POS-C030519,Cn1ccnc(N2CCC(Oc3ncc(F)cn3)CC2)c1=O,train,5,0,1,509990 +pos,POS-C030520,Cn1ccnc(N2CCCC(COc3ccncc3)C2)c1=O,train,5,0,1,519543 +pos,POS-C030521,Cn1ccnc(N2CCCC(NS(=O)(=O)C3CC3)C2)c1=O,train,8,0,1,51659 +pos,POS-C030522,Cn1ccnc(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)c1=O,train,5,0,1,92701 +pos,POS-C030523,Cn1ccnc(N2CCN(c3cccc(Cl)c3Cl)CC2)c1=O,train,12,0,2,91895 +pos,POS-C030525,Cn1ccnc1-c1cccc(NC(=O)c2ccc(S(C)(=O)=O)cc2)c1,train,7,0,1,207532 +pos,POS-C030526,Cn1ccnc1-c1cccc(NC(=O)c2cccc3c2OCO3)c1,train,5,0,1,202070 +pos,POS-C030527,Cn1ccnc1C(=O)c1ccc(NC(=O)CCn2cnnn2)cc1,train,13,0,1,91394 +pos,POS-C030528,Cn1ccnc1C(=O)c1ccc(NC(=O)c2ccccn2)cc1,train,8,0,1,160010 +pos,POS-C030529,Cn1ccnc1C(=O)c1cccc(NC(=O)CCCn2cnnn2)c1,train,8,0,1,132331 +pos,POS-C030530,Cn1ccnc1C(NC(=O)C1CC1c1ccc(C#N)cc1)c1ccccc1F,train,8,0,1,330308 +pos,POS-C030532,Cn1ccnc1C1(CNC(=O)[C@@H]2C[C@H]2c2ccc(Cl)cc2)NC(=O)NC1=O,train,5,0,1,208988 +pos,POS-C030533,Cn1ccnc1C1(CNC(=O)c2cc3cc[nH]c(=O)c3s2)NC(=O)NC1=O,train,5,0,1,121772 +pos,POS-C030534,Cn1ccnc1C1(CNC(=O)c2ccc(-c3nn[nH]n3)cn2)NC(=O)NC1=O,train,5,0,1,87862 +pos,POS-C030535,Cn1ccnc1C1(CNC(=O)c2ccc(-n3cc[nH]c3=O)cc2)NC(=O)NC1=O,train,5,0,1,208149 +pos,POS-C030537,Cn1ccnc1C1CCN(C(=O)Cc2n[nH]c(=O)c3ccccc23)C1,train,5,0,1,214974 +pos,POS-C030538,Cn1ccnc1C1CCN(C(=O)NCCc2ccccc2)C1,train,8,0,1,187472 +pos,POS-C030540,Cn1ccnc1C1N(C(=O)NCC(C)(C)C2=CCCC2)CC1(C)C,train,8,0,1,536895 +pos,POS-C030541,Cn1ccnc1CC(O)(c1ccccc1)c1ccc2c(c1)OCO2,train,8,0,1,246433 +pos,POS-C030542,Cn1ccnc1CNCc1ccc(-n2ccnc2)cc1,train,5,0,1,97212 +pos,POS-C030544,Cn1ccnc1N1CCN(C(=O)c2c(F)cccc2Cl)CC1,train,8,0,1,91973 +pos,POS-C030545,Cn1ccnc1N1CCN(C(=O)c2ccc(F)cc2)CC1,train,8,0,1,95802 +pos,POS-C030548,Cn1ccnc1N1CCN(c2nc3cnccc3s2)CC1,train,8,0,1,67606 +pos,POS-C030554,Cn1ccnc1SCC(=O)N1N=C(c2ccccc2)CC1c1ccc(Cl)cc1,train,8,0,1,306466 +pos,POS-C030555,Cn1ccnc1SCC(=O)Nc1cc(Cl)cc(Cl)c1,train,5,0,1,449054 +pos,POS-C030556,Cn1ccnc1SCC(=O)Nc1cc(Cl)ccc1Cl,train,8,0,1,449059 +pos,POS-C030557,Cn1ccnc1SCC(=O)Nc1ccc(Br)cn1,train,13,0,2,504097 +pos,POS-C030558,Cn1ccnc1SCC(=O)Nc1ccc2c(c1)OCCO2,train,8,0,1,64186 +pos,POS-C030561,Cn1ccnc1SCC(=O)Nc1nc(C(C)(C)C)cs1,train,8,0,1,49513 +pos,POS-C030562,Cn1ccnc1Sc1nc2ccccc2nc1Sc1nccn1C,train,5,0,1,121819 +pos,POS-C030563,Cn1ccnc1Sc1ncnc2sc3c(c12)CCCCC3,train,6,0,1,457911 +pos,POS-C030564,Cn1ccnc1[C@@H]1CN(CCCc2c(F)cccc2F)C[C@H]1NC(=O)C1CC1,train,8,0,1,321370 +pos,POS-C030568,Cn1cnc(-c2ccc(C(=O)O)cc2)n1,train,9,0,1,9342 +pos,POS-C030570,Cn1cnc(-c2cccc(NC(=O)c3ccc(F)cc3)c2)n1,train,8,0,1,119230 +pos,POS-C030571,Cn1cnc(=N)c2[nH]cnc21,train,6,0,1,430175 +pos,POS-C030573,Cn1cnc(C(=O)N2CCCC(C)(C(=O)O)C2)c1,train,8,0,1,30348 +pos,POS-C030575,Cn1cnc(C(=O)NC2c3ccccc3CC2O)c1,train,5,0,1,63983 +pos,POS-C030576,Cn1cnc(C(=O)NCC2(c3cnn(C)c3)CCCO2)c1,train,8,0,1,510822 +pos,POS-C030577,Cn1cnc(C(=O)O)c1,train,5,0,1,557226 +pos,POS-C030578,Cn1cnc(C(=O)O)cc1=O,train,8,0,1,429912 +pos,POS-C030579,Cn1cnc(C(=O)O)n1,train,5,0,1,424678 +pos,POS-C030580,Cn1cnc(CCN)c1,train,8,0,1,557416 +pos,POS-C030583,Cn1cnc(CNC(=O)N2CCC[C@H]2COc2ccc(F)cc2)n1,train,8,0,1,142041 +pos,POS-C030584,Cn1cnc(CNC(=O)NCC2C3CC4CC(C3)CC2C4)n1,train,8,0,1,153723 +pos,POS-C030585,Cn1cnc(CNC(=O)[C@H]2CCCC[C@H]2N2CCCC2=O)c1,train,8,0,1,152734 +pos,POS-C030586,Cn1cnc(C[C@H](N)C(=O)O)c1,train,8,0,1,431359 +pos,POS-C030587,Cn1cnc(N2CCC(COc3cc(C4CC4)ncn3)CC2)cc1=O,train,5,0,1,229456 +pos,POS-C030589,Cn1cnc(N2CCCC(COc3ncccn3)C2)cc1=O,train,8,0,1,103931 +pos,POS-C030590,Cn1cnc(N2CCN(c3ncnc(C4CC4)c3F)CC2)cc1=O,train,8,0,1,137590 +pos,POS-C030591,Cn1cnc(S(=O)(=O)N(CCc2cccs2)Cc2ccco2)c1,train,5,0,1,458337 +pos,POS-C030594,Cn1cnc(S(=O)(=O)N2CCC(C(=O)NCCc3ccccc3)CC2)c1,train,8,0,1,231924 +pos,POS-C030595,Cn1cnc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(C#N)c3)CC2)c1,train,8,0,1,468794 +pos,POS-C030598,Cn1cnc(S(=O)(=O)N2CCCN(C(=O)CCCc3ccccc3)CC2)c1,train,5,0,1,269323 +pos,POS-C030599,Cn1cnc(S(=O)(=O)N2CCCN(C(=O)OCC(F)(F)F)CC2)c1,train,5,0,1,30230 +pos,POS-C030600,Cn1cnc(S(=O)(=O)N2CCCN(C(=O)c3cccc4ccccc34)CC2)c1,train,8,0,1,287845 +pos,POS-C030601,Cn1cnc(S(=O)(=O)N2CCSC(c3ccccc3)CC2)c1,train,5,0,1,514232 +pos,POS-C030603,Cn1cnc(S(=O)(=O)NCC(Cc2ccccc2Cl)C(=O)O)c1,train,8,0,1,65341 +pos,POS-C030604,Cn1cnc(S(=O)(=O)NCC2(c3cccs3)CCCC2)c1,train,8,0,1,73503 +pos,POS-C030607,Cn1cnc(S(=O)(=O)N[C@@H]2Cc3ccccc3[C@H]2N)c1,train,5,0,1,45981 +pos,POS-C030608,Cn1cnc([N+](=O)[O-])c1Sc1ncnc2nc[nH]c12,train,10,0,1,444780 +pos,POS-C030609,Cn1cnc2c(C(=O)N3CC(Oc4ccccc4)C3)[nH]nc2c1=O,train,5,0,1,124774 +pos,POS-C030611,Cn1cnc2c(C(=O)NC3(c4ccccc4)CCC3)ccnc21,train,5,0,1,211326 +pos,POS-C030612,Cn1cnc2c(C(=O)O)cccc21,train,6,0,1,445351 +pos,POS-C030613,Cn1cnc2c(C(=O)O)ccnc21,train,8,0,1,438001 +pos,POS-C030614,Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)NOCCO)cc21,train,26,0,1,160821 +pos,POS-C030615,Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)O)cc21,train,10,0,2,80827 +pos,POS-C030616,Cn1cnc2c(F)c(Nc3ccc(Br)cc3F)c(C(=O)NOCCO)cc21,train,13,0,1,160878 +pos,POS-C030617,Cn1cnc2c(F)c(Nc3ccc(Br)cc3F)c(C(=O)O)cc21,train,8,0,1,80850 +pos,POS-C030618,Cn1cnc2c(N3CC4CN(c5ncccc5C#N)CC4C3)ncnc21,train,6,0,1,473347 +pos,POS-C030619,Cn1cnc2c(N3CCC(Cc4ccc(F)cc4)CC3)ncnc21,train,7,0,1,216811 +pos,POS-C030620,Cn1cnc2c(N3CCCC3C(=O)NCC3CCCCC3)ncnc21,train,8,0,1,531755 +pos,POS-C030621,Cn1cnc2c(N3CCCN(C4CCSCC4)CC3)ncnc21,train,13,0,2,153118 +pos,POS-C030622,Cn1cnc2c(N3CCN(C(=O)c4ccc(Cl)cc4F)CC3)ncnc21,train,5,0,1,163281 +pos,POS-C030623,Cn1cnc2c(N3CCN(CCc4ccccc4)CC3)ncnc21,train,8,0,1,530960 +pos,POS-C030625,Cn1cnc2c(N3CCN(c4ccc(F)c(Cl)c4)CC3)ncnc21,train,8,0,1,125426 +pos,POS-C030626,Cn1cnc2c(N3CCN(c4ccn5nccc5n4)CC3)ncnc21,train,8,0,1,132426 +pos,POS-C030627,Cn1cnc2c(N3CCN(c4cnccc4C#N)CC3)ncnc21,train,8,0,1,128978 +pos,POS-C030630,Cn1cnc2c(N3CCOC(C(=O)N4CCOCC4)C3)ncnc21,train,8,0,1,459743 +pos,POS-C030631,Cn1cnc2c(NCC(O)c3ccc(-c4cccs4)o3)ncnc21,train,5,0,1,124746 +pos,POS-C030632,Cn1cnc2c(NCC(O)c3ccc4c(c3)CCO4)ncnc21,train,10,0,2,131735 +pos,POS-C030636,Cn1cnc2c(NCc3cccnc3N3CCCC3)ncnc21,train,8,0,1,140622 +pos,POS-C030637,Cn1cnc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1=N,train,5,0,1,16687 +pos,POS-C030640,Cn1cnc2c1CN(C(=O)c1ccc(Br)o1)CC2,train,5,0,1,23355 +pos,POS-C030642,Cn1cnc2c1c(=O)n(Cc1ccccc1)c(=O)n2C,train,5,0,1,509617 +pos,POS-C030643,Cn1cnc2c1c(=O)n(Cc1ccccc1Cl)c(=O)n2C,train,5,0,1,59037 +pos,POS-C030644,Cn1cnc2cc(-c3noc(CNC(=O)c4ccccc4)n3)ccc21,train,8,0,1,202400 +pos,POS-C030646,Cn1cnc2cc(C(=O)NC3CCN(CC(F)(F)F)CC3)ccc21,train,8,0,1,137344 +pos,POS-C030647,Cn1cnc2cc(C(=O)NS(=O)(=O)CC3CCCCC3)ccc21,train,5,0,1,145736 +pos,POS-C030648,Cn1cnc2cc(C(=O)O)ccc21,train,8,0,1,445270 +pos,POS-C030650,Cn1cnc2cc(CCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)ccc21,train,8,0,1,482779 +pos,POS-C030652,Cn1cnc2ccc(-c3noc(-c4ccc(Br)cc4)n3)cc21,train,5,0,1,116198 +pos,POS-C030653,Cn1cnc2ccc(C(=O)O)nc21,train,8,0,1,438097 +pos,POS-C030655,Cn1cnc2cncc(C(=O)O)c21,train,7,0,1,438134 +pos,POS-C030656,Cn1cnc2nc[nH]c2c1=N,train,5,0,1,430170 +pos,POS-C030657,Cn1cnc2ncn(Cc3nc(CCc4ccc(Cl)cc4)no3)c(=O)c21,train,8,0,1,161483 +pos,POS-C030658,Cn1cnc2ncnc(N3CC4CN(c5nccs5)CC4C3)c21,train,6,0,1,97666 +pos,POS-C030659,Cn1cnc2ncnc(N3CCC(N4CC(=O)N(c5ccccc5)C4=O)CC3)c21,train,6,0,1,285561 +pos,POS-C030660,Cn1cnc2ncnc(N3CCN(Cc4ccc(C#N)cc4)CC3)c21,train,5,0,1,215229 +pos,POS-C030665,Cn1cncc1C1CCCN(C(=O)Cc2ccccc2Cl)C1,train,7,0,1,468982 +pos,POS-C030666,Cn1cncc1C1CCN(C(=O)NCC2COCCO2)CC1,train,5,0,1,460409 +pos,POS-C030668,Cn1cncc1C1CCN(Cc2ccnc3nccnc23)CC1,train,5,0,1,181537 +pos,POS-C030669,Cn1cncc1CC(=O)O,train,32,0,1,430414 +pos,POS-C030670,Cn1cncc1CCC(=O)NCC(=O)N1CCCCC1,train,5,0,1,78064 +pos,POS-C030673,Cn1cncc1CN1CC(Oc2ccnc(C(F)(F)F)c2)C1,train,13,0,1,63486 +pos,POS-C030674,Cn1cncc1CN1CCCC(COc2cc(C#N)ccn2)C1,train,8,0,1,184317 +pos,POS-C030675,Cn1cncc1CNC(=O)N1CCC(c2ccccc2)C1,train,5,0,1,143311 +pos,POS-C030676,Cn1cncc1C[C@H](N)C(=O)O,train,8,0,1,431351 +pos,POS-C030677,Cn1cncc1C[C@H](NC(=O)CCN)C(=O)O,train,8,0,1,5385 +pos,POS-C030679,Cn1cncc1[C@@H]1CN(C(=O)[C@H]2C[C@H]3C=C[C@@H]2CC3)C[C@H]1C(=O)O,train,8,0,1,228057 +pos,POS-C030683,Cn1cncc1[C@H]1[C@H](C(=O)N2CCCC(CC(N)=O)C2)CCC(=O)N1C1CC1,train,8,0,1,300419 +pos,POS-C030684,Cn1cncc1[C@](N)(c1ccc(Cl)cc1)c1ccc2c(c1)c(-c1cccc(Cl)c1)cc(=O)n2C,train,8,0,1,390801 +pos,POS-C030685,Cn1cnn(CC(=O)N2CCCC2c2cccnc2)c1=O,train,7,0,1,69733 +pos,POS-C030686,Cn1cnn(CC(=O)NCC2(O)CCCCC2)c1=O,train,5,0,1,32643 +pos,POS-C030687,Cn1cnn(CC(=O)O)c1=O,train,5,0,1,427766 +pos,POS-C030689,Cn1cnn(CCC(=O)O)c1=O,train,5,0,1,431036 +pos,POS-C030693,Cn1cnnc1-c1cncc(NS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)c1,train,5,0,1,165683 +pos,POS-C030694,Cn1cnnc1C1CCCCN1S(=O)(=O)c1cccs1,train,8,0,1,29758 +pos,POS-C030695,Cn1cnnc1C1CCN(C(=O)C2(c3cccc(Br)c3)CCCC2)CC1,train,5,0,1,540041 +pos,POS-C030696,Cn1cnnc1C1CCN(C(=O)c2ccc3c(c2)CCC=C3)CC1,train,8,0,1,259578 +pos,POS-C030697,Cn1cnnc1C1CCN(c2nccc(C(C)(C)C)n2)CC1,train,6,0,1,521191 +pos,POS-C030698,Cn1cnnc1CNC(=O)c1ccc(-n2cnnn2)cc1Cl,train,5,0,1,22413 +pos,POS-C030699,Cn1cnnc1N1CCN(C(C(=O)O)c2ccc(F)cc2)CC1,train,8,0,1,458739 +pos,POS-C030700,Cn1cnnc1NC(=O)CSc1cccc(Cl)c1N1CCCCC1,train,5,0,1,463137 +pos,POS-C030702,Cn1cnnc1SCC(=O)N(c1ccccc1)c1ccccc1,train,8,0,1,165504 +pos,POS-C030704,Cn1cnnc1SCc1ccc(C(=O)c2ccccc2)cc1,train,8,0,1,162538 +pos,POS-C030705,Cn1nc(-c2ccc(Br)cc2)c2ccccc2c1=O,train,4,0,1,81937 +pos,POS-C030706,Cn1nc(-c2ccc(C(F)(F)F)cc2)nc2c(=O)n(C)c(=O)nc1-2,train,5,0,1,55417 +pos,POS-C030707,Cn1nc(-c2ccc(F)cc2)cc1C(=O)NCC#CCN1CCCC1,train,8,0,1,255436 +pos,POS-C030709,Cn1nc(-c2ccc(F)cc2)cc1C(=O)NCCC(CCO)c1cccs1,train,8,0,1,286504 +pos,POS-C030711,Cn1nc(-c2ccc(F)cc2)cc1C(=O)NCCn1ccc(-c2ccsc2)n1,train,5,0,1,277717 +pos,POS-C030712,Cn1nc(-c2ccc(F)cc2)cc1C(=O)Nc1ccc2c(c1)C(=O)NCC2,train,13,0,2,537421 +pos,POS-C030713,Cn1nc(-c2ccc(F)cc2F)cc1NC(=O)N1CCCC2(CCOCC2)C1,train,7,0,1,291830 +pos,POS-C030715,Cn1nc(-c2ccc(NC(=O)c3ccc4c(c3)OCO4)cc2)ccc1=O,train,5,0,1,240365 +pos,POS-C030716,Cn1nc(-c2cccc(NC(=O)Nc3ccccc3)c2)ccc1=O,train,5,0,1,204743 +pos,POS-C030717,Cn1nc(-c2ccccc2)c2c(=S)n(Cc3ccccc3)ncc21,train,8,0,1,478032 +pos,POS-C030718,Cn1nc(-c2ccccc2)c2c(NC(=O)[C@H]3C[C@@H]3C(F)F)[nH]nc21,train,5,0,1,123001 +pos,POS-C030720,Cn1nc(-c2ccccc2)cc1C(=O)N1CC(S(=O)(=O)Cc2ccco2)C1,train,5,0,1,249715 +pos,POS-C030721,Cn1nc(-c2ccccc2)cc1C(=O)N1CCC(Oc2ccncn2)C1,train,8,0,1,250311 +pos,POS-C030724,Cn1nc(-c2ccccc2)cc1C(=O)NCCn1ncccc1=O,train,8,0,1,168907 +pos,POS-C030726,Cn1nc(-c2ccccc2)nc2c(=O)n(C)c(=O)nc1-2,train,5,0,1,37276 +pos,POS-C030727,Cn1nc(-c2ccccc2Cl)nc1NC(=O)C1CCOCC1,train,7,0,1,95341 +pos,POS-C030728,Cn1nc(-c2ccccc2NC(=O)c2ccc(-n3cccc3)cc2)ccc1=O,train,5,0,1,329479 +pos,POS-C030729,Cn1nc(-c2ccccc2NS(=O)(=O)c2ccccc2)ccc1=O,train,8,0,1,162400 +pos,POS-C030730,Cn1nc(-c2ccccn2)cc1CNC(=O)COc1ccccc1F,train,8,0,1,206677 +pos,POS-C030731,Cn1nc(-c2ccccn2)cc1CNC(=O)Cc1ccc(F)cc1,train,8,0,1,206565 +pos,POS-C030732,Cn1nc(-c2ccccn2)cc1CNC(=O)Nc1ccccc1Cl,train,8,0,1,163546 +pos,POS-C030733,Cn1nc(-c2ccccn2)cc1CNC(=O)c1cccc(Cl)c1,train,5,0,1,161378 +pos,POS-C030734,Cn1nc(-c2cccnc2)cc1C(=O)NC1(C(F)(F)F)CCCCC1,train,6,0,1,174477 +pos,POS-C030736,Cn1nc(-c2cccnc2)cc1CNC(=O)Cn1c(=O)oc2ccccc21,train,5,0,1,244141 +pos,POS-C030737,Cn1nc(-c2cccnc2)cc1CNC(=O)NCCCc1ccccc1,train,7,0,1,290328 +pos,POS-C030738,Cn1nc(-c2cccnc2)cc1CNC(=O)Nc1ccc(C(F)(F)F)cc1,train,8,0,1,203649 +pos,POS-C030740,Cn1nc(-c2cccs2)cc1C(=O)N1CCCC(Oc2ccncc2Cl)C1,train,8,0,1,248367 +pos,POS-C030741,Cn1nc(-c2cccs2)cc1C(=O)NCCn1nc(C(F)(F)F)ccc1=O,train,8,0,1,120611 +pos,POS-C030742,Cn1nc(-c2cccs2)cc1C(=O)NCc1ccc(F)cc1F,train,5,0,1,118879 +pos,POS-C030744,Cn1nc(-c2cccs2)cc1CNC(=O)Cc1ccccc1Cl,train,8,0,1,163477 +pos,POS-C030745,Cn1nc(-c2cccs2)cc1CNC(=O)c1cc(C2CC2)on1,train,8,0,1,128075 +pos,POS-C030746,Cn1nc(-c2cccs2)cc1CNS(=O)(=O)c1ccc(OC(F)(F)F)cc1,train,5,0,1,461481 +pos,POS-C030747,Cn1nc(-c2ccncc2)cc1C(=O)N1CCCCC1CC(=O)O,train,6,0,1,469296 +pos,POS-C030749,Cn1nc(-c2ccncc2)cc1CNC(=O)Cc1cccs1,train,6,0,1,128778 +pos,POS-C030750,Cn1nc(-c2ccncc2)cc1CNC(=O)c1cc(-c2ccco2)on1,train,8,0,1,202456 +pos,POS-C030751,Cn1nc(-c2ccncc2)cc1CNC(=O)c1ccc(Cl)s1,train,5,0,1,85416 +pos,POS-C030752,Cn1nc(-c2cnccn2)cc1CNC(=O)NCc1cccs1,train,5,0,1,94624 +pos,POS-C030753,Cn1nc(-c2nc(C3CCCc4ccccc43)no2)cc1OC(F)F,train,8,0,1,163806 +pos,POS-C030755,Cn1nc(C(=O)N(Cc2ccccc2)Cc2ccccc2)ccc1=O,train,5,0,1,280076 +pos,POS-C030756,Cn1nc(C(=O)N(Cc2ccccc2F)C2CCCCC2)ccc1=O,train,5,0,1,258360 +pos,POS-C030757,Cn1nc(C(=O)N2C3CCC2CC(n2cc(Cl)cn2)C3)ccc1=O,train,5,0,1,133577 +pos,POS-C030758,Cn1nc(C(=O)N2CC(Cn3cc(Cl)cn3)C2)ccc1=O,train,5,0,1,451397 +pos,POS-C030760,Cn1nc(C(=O)N2CCC(Nc3cccnc3)C2)c2ccccc21,train,8,0,1,214802 +pos,POS-C030761,Cn1nc(C(=O)N2CCC(Oc3ccccc3Cl)C2)cc1C1CC1,train,8,0,1,216079 +pos,POS-C030762,Cn1nc(C(=O)N2CCC(c3ccccn3)CC2)cc1C1CC1,train,8,0,1,475427 +pos,POS-C030763,Cn1nc(C(=O)N2CCC3CN(c4ccccn4)CC32)c2ccccc21,train,8,0,1,285310 +pos,POS-C030765,Cn1nc(C(=O)N2CCCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)c2ccccc21,train,8,0,1,279674 +pos,POS-C030767,Cn1nc(C(=O)N2CCN(CC(O)c3cccs3)CC2)ccc1=O,train,16,0,1,143976 +pos,POS-C030769,Cn1nc(C(=O)N2CCOCC2)cc1C(=O)O,train,5,0,1,3352 +pos,POS-C030770,Cn1nc(C(=O)N2CCc3nc4cc[nH]n4c(=O)c3C2)c2ccccc21,train,8,0,1,205110 +pos,POS-C030771,Cn1nc(C(=O)NC(c2cccnc2)C2CC2)cc1C(F)F,train,8,0,1,92446 +pos,POS-C030772,Cn1nc(C(=O)NC2(C)CCCc3ccccc32)cc1OC(F)F,train,5,0,1,174269 +pos,POS-C030773,Cn1nc(C(=O)NC2CC3CCCC(C2)N3)c2ccccc21,train,8,0,1,187596 +pos,POS-C030775,Cn1nc(C(=O)NCc2cc(-c3ccc(Cl)cc3)on2)ccc1=O,train,10,0,2,118812 +pos,POS-C030776,Cn1nc(C(=O)NCc2cccnc2-c2cccs2)ccc1=O,train,8,0,1,516098 +pos,POS-C030778,Cn1nc(C(=O)O)c2c(-c3ccccc3)ccnc21,train,8,0,1,56663 +pos,POS-C030779,Cn1nc(C(=O)O)c2c1CCCC2,train,7,0,1,440958 +pos,POS-C030781,Cn1nc(C(=O)O)cc1-c1cccnc1,train,8,0,1,9318 +pos,POS-C030782,Cn1nc(C(=O)O)cc1C(=O)N1CCC(Cc2ccccc2)C1,train,5,0,1,175440 +pos,POS-C030783,Cn1nc(C(=O)O)cc1C1CC1,train,8,0,1,434948 +pos,POS-C030785,Cn1nc(C(=O)O)cc1OC(F)F,train,5,0,1,429797 +pos,POS-C030786,Cn1nc(C(C)(C)C)c2cc(C(=O)O)cnc21,train,5,0,1,27621 +pos,POS-C030787,Cn1nc(C(C)(C)C)cc1C(=O)N1CC(CO)c2ccccc21,train,7,0,1,227422 +pos,POS-C030788,Cn1nc(C(C)(C)C)cc1C(=O)O,train,9,0,1,442375 +pos,POS-C030789,Cn1nc(C(C)(C)C)cc1NC(=O)Nc1ccc(Oc2ccncc2)cc1,train,5,0,1,290516 +pos,POS-C030790,Cn1nc(C(C)(C)C)cc1NS(=O)(=O)c1ccccc1,train,8,0,1,73470 +pos,POS-C030791,Cn1nc(C(F)(F)F)c2cc(C(=O)NCCn3cccn3)cnc21,train,8,0,1,59363 +pos,POS-C030792,Cn1nc(C(F)(F)F)cc1CC(=O)N1CCCC(CCC(=O)O)C1,train,8,0,1,514351 +pos,POS-C030795,Cn1nc(C(F)(F)F)cc1S(=O)(=O)NCCCc1ccccn1,train,8,0,1,43237 +pos,POS-C030796,Cn1nc(C2CC2)c2c(C(=O)O)cc(C3CC3)nc21,train,8,0,1,64039 +pos,POS-C030797,Cn1nc(C2CC2)cc1CNC(=O)[C@@H]1CCCO[C@H]1c1ccccc1,train,8,0,1,294731 +pos,POS-C030798,Cn1nc(C2CC2)cc1CNC(=O)[C@H]1CCCC[C@H]1N1CCCC1=O,train,7,0,1,536703 +pos,POS-C030799,Cn1nc(C2CC2)cc1S(=O)(=O)N1CCC[C@@]1(C)C(=O)O,train,5,0,1,50390 +pos,POS-C030801,Cn1nc(C2CC2)nc1CC(=O)O,train,8,0,1,435312 +pos,POS-C030802,Cn1nc(C2CC2)nc1CNC1(CO)C2CC3CC(C2)CC1C3,train,8,0,1,236906 +pos,POS-C030803,Cn1nc(C2CCCN(C(=O)NCc3cccs3)C2)n(-c2ccccc2)c1=O,train,5,0,1,290614 +pos,POS-C030804,Cn1nc(C2CCCOC2)cc1NC(=O)N1CCCCO1,train,8,0,1,78248 +pos,POS-C030805,Cn1nc(C2CCCOC2)cc1NC(=O)c1cnc2n1CCCC2,train,5,0,1,191123 +pos,POS-C030806,Cn1nc(C2CCCOC2)cc1NC(=O)c1nccn2ccnc12,train,8,0,1,136106 +pos,POS-C030807,Cn1nc(C2CCN(C(=O)c3cccs3)CC2)n(C2CC2)c1=O,train,5,0,1,143453 +pos,POS-C030809,Cn1nc(C2CCN(CC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)n(C2CC2)c1=O,train,6,0,1,483738 +pos,POS-C030811,Cn1nc(C2CCN(c3nccc(C#N)n3)CC2)n(C2CC2)c1=O,train,13,0,1,518813 +pos,POS-C030812,Cn1nc(CC(=O)Nc2cc(S(=O)(=O)Nc3cccc(Cl)c3)ccc2O)c2ccccc2c1=O,train,5,0,1,348391 +pos,POS-C030813,Cn1nc(CC(=O)Nc2ccc(CN3CCN(C(=O)OC(C)(C)C)CC3)cc2)c2ccccc2c1=O,train,5,0,1,395143 +pos,POS-C030815,Cn1nc(CC(=O)O)c2ccccc21,train,8,0,1,382 +pos,POS-C030816,Cn1nc(CC(=O)O)c2ccccc2c1=O,train,8,0,1,10806 +pos,POS-C030818,Cn1nc(CN(C(=O)Cc2cccs2)C2CCCC2)cc1C1CC1,train,8,0,1,267452 +pos,POS-C030819,Cn1nc(CN(C(=O)c2ccc(OC(F)(F)F)cc2)C2CCCC2)cc1C1CC1,train,8,0,1,317062 +pos,POS-C030820,Cn1nc(CN(C(=O)c2cccc(C#N)c2)C2CCCC2)c2c1CCC2,train,13,0,1,318118 +pos,POS-C030821,Cn1nc(CN(C2CCCC2)S(=O)(=O)c2cccs2)cc1C1CC1,train,8,0,1,189948 +pos,POS-C030823,Cn1nc(CN(Cc2ccco2)C(=O)c2nc3ccccc3s2)c2c1CCC2,train,8,0,1,309029 +pos,POS-C030825,Cn1nc(CNC(=O)C2(c3cccs3)CCCC2)c2c1CCCC2,train,8,0,1,267444 +pos,POS-C030828,Cn1nc(CNC(=O)Cc2cccc3ccccc23)cc1-c1ccco1,train,8,0,1,307117 +pos,POS-C030830,Cn1nc(CNC(=O)Cn2c(=O)oc3ccccc32)c2c1CCCC2,train,8,0,1,219235 +pos,POS-C030831,Cn1nc(CNC(=O)NCc2cccs2)c2c1CCOC2,train,8,0,1,72257 +pos,POS-C030832,Cn1nc(CNC(=O)Nc2ccc3c(c2)OCO3)c2c1CCCC2,train,8,0,1,469513 +pos,POS-C030834,Cn1nc(CNC(=O)[C@]23CCCC[C@H]2NCC3)cc1C(F)(F)F,train,8,0,1,107889 +pos,POS-C030835,Cn1nc(CNC(=O)c2c(F)cccc2Cl)cc1C1CC1,train,8,0,1,89164 +pos,POS-C030836,Cn1nc(CNC(=O)c2cc(=O)c3ccccc3o2)c2c1CCCC2,train,5,0,1,533647 +pos,POS-C030837,Cn1nc(CNC(=O)c2cc(=O)c3ccccc3o2)cc1C1CC1,train,8,0,1,207431 +pos,POS-C030838,Cn1nc(CNC(=O)c2ccc(F)cc2Cl)cc1-c1ccco1,train,8,0,1,515628 +pos,POS-C030839,Cn1nc(CNC(=O)c2ccc3c(c2)OCO3)c2ccccc21,train,5,0,1,466132 +pos,POS-C030840,Cn1nc(CNC(=O)c2ccc3c(c2)OCO3)cc1-c1ccco1,train,8,0,1,522423 +pos,POS-C030841,Cn1nc(CNC(=O)c2cccc(Br)c2)cc1C1CC1,train,8,0,1,91800 +pos,POS-C030842,Cn1nc(CNC(=O)c2ccccc2C(=O)c2ccccc2)c2ccccc2c1=O,train,5,0,1,362038 +pos,POS-C030843,Cn1nc(CNC(=O)c2nc3ccccc3s2)cc1-c1ccco1,train,8,0,1,160089 +pos,POS-C030845,Cn1nc(Cn2cc(CN3CCNC(=O)C3)nn2)cc1C(F)(F)F,train,8,0,1,45222 +pos,POS-C030846,Cn1nc(N)c2c1CN(c1ncnc3c1CCCC3)C2,train,8,0,1,72503 +pos,POS-C030848,Cn1nc(NC(=O)N2CCCC2CO)cc1-c1ccc(F)cc1,train,8,0,1,462966 +pos,POS-C030851,Cn1nc2c(c1C(=O)N(Cc1ccco1)c1ccccn1)CCC2,train,8,0,1,472880 +pos,POS-C030852,Cn1nc2c(c1C(=O)N1CCCC(Cn3ccnn3)C1)CCCC2,train,8,0,1,193511 +pos,POS-C030853,Cn1nc2c(c1C(=O)Nc1ccc3ncnn3c1)CCCC2,train,8,0,1,94461 +pos,POS-C030854,Cn1nc2c(c1C(=O)O)CCC2,train,8,0,1,434956 +pos,POS-C030855,Cn1nc2c(c1C(=O)O)CCCC2,train,8,0,1,441021 +pos,POS-C030856,Cn1nc2c(c1CN1CCC(COc3cnccn3)CC1)CCCC2,train,8,0,1,270554 +pos,POS-C030857,Cn1nc2c(c1CN1CCCN(S(=O)(=O)C3CC3)CC1)CCC2,train,8,0,1,154306 +pos,POS-C030858,Cn1nc2c(c1CN1CCN(C(=O)C3CC3)CC1)CCCC2,train,8,0,1,195791 +pos,POS-C030860,Cn1nc2c(c1CN1CCN(c3nc4ccccc4o3)CC1)CCCC2,train,8,0,1,295349 +pos,POS-C030861,Cn1nc2c(c1CN1CCOC(C(=O)N3CCCC3)C1)CCC2,train,8,0,1,195871 +pos,POS-C030862,Cn1nc2c(c1CNC(=O)c1cccc(C(=O)NC3CC3)c1)CCCC2,train,8,0,1,293058 +pos,POS-C030864,Cn1nc2c(c1NC(=O)C(=O)N1CCc3c(cnn3-c3ccccc3)C1)CCCC2,train,6,0,1,338423 +pos,POS-C030865,Cn1nc2c(c1NC(=O)C1CCCN(C(=O)Cc3ccccc3)C1)CCC2,train,8,0,1,543244 +pos,POS-C030866,Cn1nc2c(c1NC(=O)CCCC(=O)N1CCN(c3cccc(Cl)c3)CC1)CSC2,train,8,0,1,321338 +pos,POS-C030867,Cn1nc2c(c1NC(=O)CSc1ccc(F)cc1)CCC2,train,8,0,1,93021 +pos,POS-C030868,Cn1nc2c(c1NC(=O)c1ccc(Cc3ccccc3)cc1)CCC2,train,8,0,1,310966 +pos,POS-C030869,Cn1nc2c(c1NC(=O)c1cncc(Br)c1)CCC2,train,5,0,1,39210 +pos,POS-C030870,Cn1nc2c(c1S(=O)(=O)NCCc1nn(C)c3ccccc13)CCCC2,train,8,0,1,229461 +pos,POS-C030872,Cn1nc2c(cc1=O)CC(NC(=O)c1cnc3ccccc3n1)CC2,train,5,0,1,207918 +pos,POS-C030873,Cn1nc2c3ccccc3n(Cc3ccccc3Cl)c2nc1=S,train,7,0,1,157526 +pos,POS-C030874,Cn1nc2ccccc2c1-c1noc(-c2ccn(C)c(=O)c2)n1,train,5,0,1,461341 +pos,POS-C030875,Cn1nc2ccccc2c1C(=O)O,train,8,0,1,445402 +pos,POS-C030876,Cn1ncc(-c2nc3cc(Cl)ccc3n2C)c1N,train,8,0,1,449236 +pos,POS-C030878,Cn1ncc(-c2noc(C(C)(C)Cc3ccccc3)n2)c1N,train,8,0,1,139805 +pos,POS-C030879,Cn1ncc(Br)c1C(=O)Oc1cccc(/C=N/NC(=O)CSc2ccccn2)c1,train,5,0,1,240821 +pos,POS-C030880,Cn1ncc(Br)c1CC(=O)NC12CCCC1NCC2,train,8,0,1,49792 +pos,POS-C030881,Cn1ncc(Br)c1CNCC(O)c1ccccc1F,train,8,0,1,42699 +pos,POS-C030882,Cn1ncc(C(=O)N2CC3(C)CC2CC(C)(C)C3)c1C(F)(F)F,train,8,0,1,147921 +pos,POS-C030884,Cn1ncc(C(=O)NC2CCN(c3ccc(Cl)c(F)c3)C2)c1C1CC1,train,5,0,1,474198 +pos,POS-C030885,Cn1ncc(C(=O)NCCc2c[nH]c3ccc(Cl)cc23)c1-n1cccc1,train,5,0,1,244993 +pos,POS-C030886,Cn1ncc(C(=O)NCCc2c[nH]c3ccccc23)c1-n1cccc1,train,5,0,1,250070 +pos,POS-C030887,Cn1ncc(C(=O)NCCc2nc(-c3ccccn3)cs2)c1C(F)F,train,8,0,1,123019 +pos,POS-C030889,Cn1ncc(C(=O)O)c1C1CC1,train,8,0,1,435020 +pos,POS-C030890,Cn1ncc(C(=O)O)c1C1CCC1,train,8,0,1,440943 +pos,POS-C030891,Cn1ncc(C(=O)O)c1Cc1ccccc1,train,8,0,1,24205 +pos,POS-C030893,Cn1ncc(C2CC2)c1CNC(=O)C1NCC12CCCC2,train,8,0,1,464605 +pos,POS-C030894,Cn1ncc(C2CCC2)c1C(=O)Nc1ccncc1,train,8,0,1,66987 +pos,POS-C030895,Cn1ncc(C2CCC2)c1C(=O)O,train,8,0,1,441190 +pos,POS-C030896,Cn1ncc(CNC(=O)C2(C(=O)O)CC3(CCC3)C2)n1,train,5,0,1,49426 +pos,POS-C030897,Cn1ncc(CNC(=O)c2ccc(N3CCCC3)nc2)n1,train,9,0,1,72537 +pos,POS-C030898,Cn1ncc(CNc2nccn3nc(C(C)(C)C)cc23)n1,train,8,0,1,74461 +pos,POS-C030899,Cn1ncc(Cl)c1-c1cc(C(=O)N[C@H](CN)Cc2ccc(F)c(F)c2)oc1Cl,train,8,0,1,202845 +pos,POS-C030900,Cn1ncc(Cl)c1-c1cc(C(=O)N[C@H](CN)Cc2ccc(F)c(F)c2)sc1Cl,train,5,0,1,472081 +pos,POS-C030901,Cn1ncc(Cl)c1-c1cc(C(=O)N[C@H](CN)Cc2cccc(F)c2)sc1Cl,train,13,0,1,528337 +pos,POS-C030902,Cn1ncc(Cl)c1C(=O)N1CCN(Cc2ccccc2)CC1,train,8,0,1,136938 +pos,POS-C030903,Cn1ncc(Cl)c1C(=O)N[C@@H]1Cc2ccccc2[C@H]1N,train,5,0,1,63069 +pos,POS-C030904,Cn1ncc(Cl)c1C(=O)Nc1ccc(Br)cn1,train,5,0,1,503333 +pos,POS-C030905,Cn1ncc(I)c1C(=O)N/N=C/c1ccc(OCC(=O)N2CCCC2)cc1,train,5,0,1,216979 +pos,POS-C030906,Cn1ncc(I)c1C(=O)NC1CCCC1,train,5,0,1,447058 +pos,POS-C030907,Cn1ncc(I)c1C(=O)NCc1cc(C(C)(C)C)n[nH]1,train,7,0,1,48705 +pos,POS-C030908,Cn1ncc(I)c1C(=O)Nc1ccn(Cc2ccccc2)n1,train,13,0,2,87841 +pos,POS-C030910,Cn1ncc(NC(=O)C(c2ccccc2)n2cnc3ccccc32)c1C(F)F,train,8,0,1,276321 +pos,POS-C030912,Cn1ncc(NC(=O)N2CC(C)(C)C2c2ccccc2)c1C(F)F,train,8,0,1,178936 +pos,POS-C030913,Cn1ncc(NC(=O)N2CC(c3ccc(Cl)cc3)C2)c1C(F)F,train,5,0,1,456791 +pos,POS-C030914,Cn1ncc(NC(=O)N2CCOC(C3CCCO3)C2)c1C(F)F,train,8,0,1,455140 +pos,POS-C030918,Cn1ncc2c(=O)[nH]c(COC(=O)CCC3CCCCO3)nc21,train,5,0,1,106812 +pos,POS-C030919,Cn1ncc2c(=O)[nH]c(NCC(c3ccc(F)cc3)N3CCOCC3)nc21,train,8,0,1,474724 +pos,POS-C030921,Cn1ncc2c(=O)n(CC(=O)N3CCC(c4c(F)cccc4F)C3)cnc21,train,5,0,1,206030 +pos,POS-C030922,Cn1ncc2c(=O)n(CC(=O)N3CCN(c4cncc(F)c4)CC3)cnc21,train,5,0,1,467866 +pos,POS-C030923,Cn1ncc2c(=O)n(CC(=O)N3CCOCC3C3CC3)nnc21,train,5,0,1,454798 +pos,POS-C030925,Cn1ncc2c(C(=O)O)ncnc21,train,5,0,1,432942 +pos,POS-C030927,Cn1ncc2c(N3CC(Cn4cc(Br)cn4)C3)ncnc21,train,8,0,1,41117 +pos,POS-C030928,Cn1ncc2c(N3CC4CN(c5ccccc5)CC4C3)ncnc21,train,8,0,1,219664 +pos,POS-C030930,Cn1ncc2c(N3CCC(C(=O)NC(C)(C)C)C3)ncnc21,train,8,0,1,111482 +pos,POS-C030934,Cn1ncc2c(N3CCCCC3)nc(C(=O)NCc3cccs3)nc21,train,8,0,1,525202 +pos,POS-C030938,Cn1ncc2c(N3CCN(c4ccccc4)CC3)nc(Nc3cccc(F)c3)nc21,train,8,0,1,333892 +pos,POS-C030939,Cn1ncc2c(N3CCOC(C(=O)NC4CC4)C3)ncnc21,train,5,0,1,72637 +pos,POS-C030940,Cn1ncc2c(N3CCOCC3)nc(N3CCOCC3)nc21,train,5,0,1,76165 +pos,POS-C030941,Cn1ncc2c(NCCO)nc(Nc3ccc(F)c(F)c3)nc21,train,24,0,2,60781 +pos,POS-C030942,Cn1ncc2c(NCCc3ccc(F)c(F)c3F)ncnc21,train,8,0,1,57750 +pos,POS-C030944,Cn1ncc2c(NCc3cccc(Br)c3)ncnc21,train,8,0,1,37765 +pos,POS-C030946,Cn1ncc2c(NCc3ccccc3)nc(N3CCN(c4ccc(F)cc4)CC3)nc21,train,8,0,1,353347 +pos,POS-C030947,Cn1ncc2c(Nc3cccc(CC(F)(F)F)c3)ncnc21,train,6,0,1,57744 +pos,POS-C030948,Cn1ncc2c(Nc3cccc(Cl)c3)nc(N3CCCC3)nc21,train,5,0,1,129918 +pos,POS-C030950,Cn1ncc2c(Nc3ccccc3)nc(N3CCN(Cc4ccccc4)CC3)nc21,train,8,0,1,355302 +pos,POS-C030954,Cn1ncc2c1CC(C(=O)O)CC2,train,8,0,1,441102 +pos,POS-C030955,Cn1ncc2c1CCCC2NC(=O)C1CCCC(C)(C)C1,train,8,0,1,196339 +pos,POS-C030958,Cn1ncc2c1CCCN(C(=O)c1ncccc1C(F)(F)F)C2,train,8,0,1,89835 +pos,POS-C030959,Cn1ncc2c1CCN(C(=O)c1ccc(Cn3cc(Cl)cn3)cc1)C2C(N)=O,train,5,0,1,248462 +pos,POS-C030960,Cn1ncc2c1CCNC2C(=O)NCc1ccc(Cl)cc1,train,5,0,1,95274 +pos,POS-C030962,Cn1ncc2cc(-c3cnc(N)c(Cl)c3N3CCC4(CCNC4=O)CC3)ccc21,train,5,0,1,315171 +pos,POS-C030963,Cn1ncc2cc(C(=O)O)cc(O)c21,train,8,0,1,445795 +pos,POS-C030964,Cn1ncc2cc(C(=O)O)cnc21,train,8,0,1,438105 +pos,POS-C030967,Cn1nccc1-c1ccc(C(N)=O)c(Oc2ccccc2F)c1,train,8,0,1,159395 +pos,POS-C030968,Cn1nccc1-c1ccc(CCNC(=O)C2CC=CCC2)cc1,train,8,0,1,261823 +pos,POS-C030969,Cn1nccc1-c1ccc(CCNC(=O)CCC(F)(F)F)cc1,train,7,0,1,133986 +pos,POS-C030972,Cn1nccc1-c1ccc(CCNC(=O)NCc2cccs2)cc1,train,8,0,1,219534 +pos,POS-C030974,Cn1nccc1-c1ccc(CCNC(=O)c2cc3ccccc3[nH]2)cc1,train,8,0,1,308972 +pos,POS-C030975,Cn1nccc1-c1ccc(CCNC(=O)c2ccc3c(c2)OCO3)cc1,train,8,0,1,280288 +pos,POS-C030976,Cn1nccc1-c1ccc(CCNC(=O)c2ccsc2)cc1,train,5,0,1,168438 +pos,POS-C030977,Cn1nccc1-c1ccc(CNC(=O)C2(c3ccc(F)cc3)CC2)o1,train,5,0,1,245697 +pos,POS-C030979,Cn1nccc1-c1ccc(CNC(=O)CSc2ccc(F)cc2)o1,train,5,0,1,522694 +pos,POS-C030985,Cn1nccc1-c1ccc(CNC(=O)c2ccc3ncsc3c2)o1,train,8,0,1,160097 +pos,POS-C030988,Cn1nccc1-c1ccc(CNS(=O)(=O)c2ccccc2Br)o1,train,5,0,1,86644 +pos,POS-C030989,Cn1nccc1-c1ccc(F)cc1OCc1ccon1,train,8,0,1,508999 +pos,POS-C030990,Cn1nccc1-c1ccc(N2CCC(C(=O)NCC(F)(F)F)CC2)nn1,train,8,0,1,518734 +pos,POS-C030991,Cn1nccc1-c1cccc(-c2noc(Cc3ccccc3F)n2)c1,train,8,0,1,477866 +pos,POS-C030992,Cn1nccc1-c1ccccc1Oc1ccc(S(=O)(=O)Nc2nccs2)cc1C#N,train,5,0,1,274966 +pos,POS-C030994,Cn1nccc1-c1ccnc2nc(C3COc4ccccc4O3)nn12,train,8,0,1,160393 +pos,POS-C030995,Cn1nccc1-c1cncc(CNC(=O)Cc2ccc(F)cc2)c1,train,7,0,1,206553 +pos,POS-C030996,Cn1nccc1-c1cncc(CNC(=O)Cn2ncccc2=O)c1,train,8,0,1,516942 +pos,POS-C030997,Cn1nccc1-c1cncc(CNC(=O)OCCN2CCOCC2)c1,train,5,0,1,191392 +pos,POS-C030998,Cn1nccc1-c1csc(S(=O)(=O)NC2CCCCC2)c1,train,8,0,1,73511 +pos,POS-C031000,Cn1nccc1C(=O)N1CCC(COc2ccc(F)cn2)C1,train,8,0,1,95883 +pos,POS-C031001,Cn1nccc1C(=O)N1CCCCC1c1nc(-c2ccncc2)no1,train,8,0,1,173372 +pos,POS-C031002,Cn1nccc1C(=O)N1CCC[C@H]1C(=O)O,train,8,0,1,3329 +pos,POS-C031003,Cn1nccc1C(=O)N1CCN(c2ccc(Cl)cc2)CC1,train,5,0,1,95292 +pos,POS-C031004,Cn1nccc1C(=O)NCC(C(=O)O)c1ccccc1,train,5,0,1,454163 +pos,POS-C031005,Cn1nccc1C(=O)NCCc1cnn(-c2ccccc2)c1,train,8,0,1,131640 +pos,POS-C031006,Cn1nccc1C(=O)NCCc1nc(-c2cccc(Cl)c2)no1,train,5,0,1,87113 +pos,POS-C031007,Cn1nccc1C(=O)NCc1ccc(-c2nc(-c3cccs3)no2)s1,train,5,0,1,461376 +pos,POS-C031008,Cn1nccc1C(=O)NCc1cccnc1Oc1ccccc1,train,8,0,1,467081 +pos,POS-C031010,Cn1nccc1C(=O)Nc1ccc(C(=O)NCCC(N)=O)cc1,train,5,0,1,97422 +pos,POS-C031011,Cn1nccc1C(=O)Nc1nnc(-c2ccccc2Cl)o1,train,8,0,1,35917 +pos,POS-C031013,Cn1nccc1C(NS(=O)(=O)N1CCOCC1)C(=O)O,train,5,0,1,5416 +pos,POS-C031014,Cn1nccc1C1(O)CCN(c2ncncc2Cl)CC1,train,8,0,1,507653 +pos,POS-C031015,Cn1nccc1C1(O)CN(C(=O)CCCC2CCCCC2)C1,train,5,0,1,196410 +pos,POS-C031016,Cn1nccc1C12CCC(C1)C2C(=O)NCCc1cnc(=O)[nH]c1,train,8,0,1,184641 +pos,POS-C031017,Cn1nccc1C1=CC2CCC(C1)N2C(=O)CC1(N2CCOCC2)CCCC1,train,8,0,1,346114 +pos,POS-C031019,Cn1nccc1C1CCCCN1C(=O)CCc1cccc(Cl)c1,train,13,0,2,223317 +pos,POS-C031020,Cn1nccc1C1CCCCN1C(=O)c1ccc[nH]c1=O,train,8,0,1,100182 +pos,POS-C031021,Cn1nccc1C1CCCN(C(=O)Nc2ccn(Cc3ccncc3)n2)C1,train,8,0,1,263170 +pos,POS-C031022,Cn1nccc1C1CCCN(C(=O)c2cc3c(cc2F)NC(=O)CC3)C1,train,8,0,1,534423 +pos,POS-C031023,Cn1nccc1C1CCCN(CC(=O)Nc2cccc(C(F)(F)F)c2)C1,train,8,0,1,220437 +pos,POS-C031024,Cn1nccc1C1CCN(C(=O)Nc2ccc3c(n2)CCC3)CC1,train,8,0,1,228993 +pos,POS-C031025,Cn1nccc1CC(=O)O,train,8,0,1,430554 +pos,POS-C031027,Cn1nccc1CN(C(=O)c1cc2scc(C(=O)O)c2[nH]1)C1CC1,train,5,0,1,128445 +pos,POS-C031030,Cn1nccc1CNC(=O)N1CCC(Cc2ccccc2)C1,train,8,0,1,187514 +pos,POS-C031031,Cn1nccc1CNC(=O)c1cnc(NC2CC2)s1,train,5,0,1,28041 +pos,POS-C031033,Cn1nccc1Nc1nccc(-c2cc3c(s2)C(C)(C)N(CCN2CCOCC2)C3=O)n1,train,8,0,1,342598 +pos,POS-C031035,Cn1nccc1S(=O)(=O)N[C@@H]1Cc2ccccc2[C@H]1N,train,5,0,1,45986 +pos,POS-C031036,Cn1nccc1S(=O)(=O)Nc1cnn(C(C)(C)C)c1,train,5,0,1,18170 +pos,POS-C031037,Cn1nccc1[C@@H]1CN(C(=O)CCN2CCN(c3ccccc3)CC2)C[C@H]1N,train,8,0,1,325897 +pos,POS-C031038,Cn1nccc1[C@@H]1OCC[C@H]1CN1CC2CC3CC2C1C3O,train,5,0,1,194254 +pos,POS-C031039,Cn1nccc1[C@H]1CCCC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl,train,8,0,1,538639 +pos,POS-C031040,Cn1ncnc1-c1ccc(C(=O)O)cc1,train,8,0,1,9455 +pos,POS-C031042,Cn1ncnc1C1(O)CCN(c2nc(C3CCCCC3)ns2)CC1,train,8,0,1,153089 +pos,POS-C031043,Cn1ncnc1C1COCCN1C(=O)c1ccc(=O)[nH]c1,train,5,0,1,43852 +pos,POS-C031044,Cn1ncnc1CC(=O)O,train,5,0,1,427724 +pos,POS-C031045,Cn1ncnc1CN1CC(Cn2cc(Br)cn2)C1,train,8,0,1,16177 +pos,POS-C031047,Cn1ncnc1CN1CCC(Cc2nc(-c3ccncc3)no2)C1,train,5,0,1,518818 +pos,POS-C031048,Cn1ncnc1CN1CCCC(C(=O)N2CCSCC2)C1,train,5,0,1,78891 +pos,POS-C031049,Cn1ncnc1CN1CCN(Cc2ccccc2)C(=O)C1,train,5,0,1,103686 +pos,POS-C031050,Cn1ncnc1CN1CCN(c2nsc3ccccc23)CC1,train,8,0,1,101436 +pos,POS-C031052,Cn1nnc(-c2ccc(-c3ccc(N4C[C@@H](CO)OC4=O)cc3F)cn2)n1,train,5,0,1,162081 +pos,POS-C031055,Cn1nnc(-c2ccc(OCC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)cc2)n1,train,5,0,1,486299 +pos,POS-C031056,Cn1nnc(C(O)CNCc2ccc(Br)cc2)n1,train,13,0,1,504523 +pos,POS-C031058,Cn1nnc(NC(=O)NCC2CC(c3ccccc3)C2)n1,train,5,0,1,72546 +pos,POS-C031059,Cn1nnc(NC(=S)NC(=O)c2ccc3ccccc3c2)n1,train,5,0,1,58364 +pos,POS-C031062,Cn1nnc2c(=O)n(Cc3ccc(C(F)(F)F)cc3)cnc21,train,5,0,1,36073 +pos,POS-C031063,Cn1nnc2c(C(=O)N3CCC4(CCOC4)C3)ccnc21,train,8,0,1,69745 +pos,POS-C031064,Cn1nnc2c(C(=O)O)ccnc21,train,8,0,1,432920 +pos,POS-C031065,Cn1nnc2c(C(N)=O)ncn2c1=O,train,5,0,1,429962 +pos,POS-C031066,Cn1nnc2c(N3CC(C(=O)Nc4cccc(Br)c4)C3)ncnc21,train,5,0,1,86677 +pos,POS-C031067,Cn1nnc2c(N3CCN(C(=O)c4ccc(C(C)(C)C)cc4)CC3)ncnc21,train,8,0,1,295758 +pos,POS-C031069,Cn1nnc2c(SCC(=O)N3CCCc4ccccc43)ncnc21,train,5,0,1,517029 +pos,POS-C031070,Cn1nnc2c(SCC(=O)c3ccc(Cl)cc3)ncnc21,train,5,0,1,35938 +pos,POS-C031071,Cn1nnc2c(SCc3c(F)cccc3Cl)ncnc21,train,13,0,2,34976 +pos,POS-C031073,Cn1nnc2c1CC(C(=O)Nc1ccc(C(N)=O)cc1)CC2,train,8,0,1,97333 +pos,POS-C031075,Cn1nnc2c1CCC(NC(=O)[C@H]1C[C@@H]1c1ccc(Cl)cc1)C2,train,5,0,1,468414 +pos,POS-C031076,Cn1nnc2cc(C(=O)NC3CC(=O)N(C4CCCCC4)C3)ccc21,train,10,0,1,229209 +pos,POS-C031078,Cn1nnc2cc(C(=O)O)ccc21,train,8,0,1,438009 +pos,POS-C031079,Cn1nnc2cc(CNC(=O)c3cccc(Cl)c3)ccc21,train,5,0,1,512379 +pos,POS-C031080,Cn1nnc2cc(NC(=O)Nc3ccc(Cl)cc3)ccc21,train,5,0,1,453457 +pos,POS-C031082,Cn1nnc2ccc(-c3noc(Cc4cccc(F)c4)n3)cc21,train,5,0,1,117433 +pos,POS-C031084,Cn1nnc2cccc(C(=O)O)c21,train,7,0,1,438056 +pos,POS-C031085,Cn1nncc1C(=O)N1CCCC(C)(c2ccccc2)C1,train,5,0,1,143298 +pos,POS-C031089,Cn1nncc1C(=O)Nc1ccc(OCc2ccncc2)cc1,train,5,0,1,461808 +pos,POS-C031090,Cn1nncc1C(=O)O,train,5,0,1,424673 +pos,POS-C031091,Cn1nncc1CC(=O)O,train,8,0,1,427708 +pos,POS-C031092,Cn1nncc1CNC(=O)NC1CCC(F)(F)CC1,train,8,0,1,17793 +pos,POS-C031093,Cn1nncc1CNC(=O)c1ccc2c(c1)C(C)(C)CCC2(C)C,train,6,0,1,268749 +pos,POS-C031094,Cn1nncc1NC(=O)N1C[C@H](Cc2ccccc2)[C@@H](O)C1,train,5,0,1,103817 +pos,POS-C031095,Cn1nncc1NS(=O)(=O)c1ccc2c(c1)CCCO2,train,5,0,1,450129 +pos,POS-C031096,Cn1nncc1S(=O)(=O)N1CCC(C)(C)C1C(=O)O,train,10,0,1,5401 +pos,POS-C031097,Cn1nncc1S(=O)(=O)N1CCCC(CNC(=O)C(C)(C)C)C1,train,8,0,1,511718 +pos,POS-C031098,Cn1nnnc1-c1cccc(NC(=O)CCC(=O)N2CCc3sccc3C2)c1,train,5,0,1,254444 +pos,POS-C031100,Cn1nnnc1-c1cccc(NC(=O)c2cn(CC3(C)COC3)nn2)c1,train,5,0,1,518519 +pos,POS-C031102,Cn1nnnc1-c1cccc(S(=O)(=O)NC(=O)Cc2ccc(C(F)(F)F)cc2)c1,train,5,0,1,159369 +pos,POS-C031103,Cn1nnnc1N1CCCC(c2nc3c(s2)CCC3)C1,train,5,0,1,49607 +pos,POS-C031104,Cn1nnnc1SC(C(=O)c1ccccc1)c1ccccc1,train,5,0,1,121657 +pos,POS-C031105,Cn1nnnc1SCC(=O)Nc1cc(Cl)ccc1N1CCOCC1,train,5,0,1,68115 +pos,POS-C031107,Cn1nnnc1SCC(=O)c1ccc(Oc2ccccc2)cc1,train,8,0,1,516106 +pos,POS-C031108,Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](O)c3ccccc3)[C@H]2SC1,train,5,0,1,212044 +pos,POS-C031109,Cn1nnnc1SCCCNCc1c(F)cccc1Cl,train,8,0,1,505828 +pos,POS-C031110,Cn1nnnc1SCCCNCc1cccc2ccccc12,train,9,0,1,140503 +pos,POS-C031111,Cn1nnnc1SCCCNCc1ccccc1OCc1ccccc1Cl,train,7,0,1,258144 +pos,POS-C031112,Cn1nnnc1SCCNC(=O)Nc1ccc(Cl)cc1,train,10,0,1,14154 +pos,POS-C031113,Cn1nnnc1SCCNCc1c(Cl)cccc1Cl,train,8,0,1,13995 +pos,POS-C031114,Cn1nnnc1SCCNCc1ccc(-c2ccccc2)cc1,train,5,0,1,177757 +pos,POS-C031116,Cn1nnnc1SCCNCc1ccc(Br)cc1,train,8,0,1,15388 +pos,POS-C031117,Cn1nnnc1SCCNCc1ccc2c(c1)OCCO2,train,5,0,1,47544 +pos,POS-C031118,Cn1nnnc1SCCNCc1ccccc1C(F)(F)F,train,8,0,1,26499 +pos,POS-C031119,Cn1nnnc1SCCn1c(=O)[nH]c2ccccc2c1=O,train,5,0,1,24702 +pos,POS-C031120,Cn1nnnc1SCc1cccc(CSc2nnnn2C)n1,train,8,0,1,14573 +pos,POS-C031121,Cn1nnnc1Sc1ccc(Sc2nnnn2C)nn1,train,10,0,2,502350 +pos,POS-C031122,Cn1nnnc1Sc1ccnc2cc(C(F)(F)F)ccc12,train,5,0,1,34617 +pos,POS-C031123,Cn1nnnc1Sc1ncccc1C(=O)Oc1ccc(F)cc1,train,16,0,2,55552 +pos,POS-C031124,FC(F)(F)C1(C(F)(F)F)N=C(c2ccccc2)NC(c2ccccc2)=N1,train,8,0,1,156137 +pos,POS-C031126,FC(F)(F)C1CCN(c2cnc3cc(Cl)ccc3n2)CC1,train,6,0,1,58742 +pos,POS-C031130,FC(F)(F)CN1CCC(c2nc(-c3cocn3)no2)C1,train,8,0,1,11400 +pos,POS-C031131,FC(F)(F)CN1CCN(c2nsc3ccccc23)CC1,train,8,0,1,41558 +pos,POS-C031133,FC(F)(F)COc1nc(OCC(F)(F)F)nc(N2CCOCC2)n1,train,6,0,1,447887 +pos,POS-C031134,FC(F)(F)Cc1noc(-c2cccc(CNC3CCOC3)c2)n1,train,8,0,1,92525 +pos,POS-C031135,FC(F)(F)Cn1cc(-c2ccncc2)c(-c2ccc(OCc3ccc4ccccc4n3)cc2)n1,train,5,0,1,383162 +pos,POS-C031139,FC(F)(F)Oc1ccc(CN2CCNCC2)cc1,train,8,0,1,27491 +pos,POS-C031143,FC(F)(F)Oc1ccc(Oc2ccnc(N3CCC(NC(=S)Nc4cccnc4)CC3)c2Cl)c(Cl)c1,train,8,0,1,348806 +pos,POS-C031144,FC(F)(F)Oc1ccc2nc(-c3ccc(OCCOCCOc4ccc(-c5nc6ccc(OC(F)(F)F)cc6[nH]5)nc4)cn3)[nH]c2c1,train,4,0,1,404948 +pos,POS-C031145,FC(F)(F)Sc1ccc(C2CCCNC2)cc1,train,8,0,1,26525 +pos,POS-C031146,FC(F)(F)c1c(CN2CCC(c3ccccc3)CC2)ccn2c(CC3CC3)nnc12,train,8,0,1,547148 +pos,POS-C031148,FC(F)(F)c1cc(-c2ccc3ccccc3c2)nc2ccnn12,train,5,0,1,155631 +pos,POS-C031149,FC(F)(F)c1cc(-c2cncc(-c3nn[nH]n3)c2)ccc1Cl,train,5,0,1,54034 +pos,POS-C031150,FC(F)(F)c1cc(N2CC(Cn3cc(Cl)cn3)C2)ncn1,train,8,0,1,22221 +pos,POS-C031151,FC(F)(F)c1cc(N2CC(N3CC4CCCC4C3)C2)ccn1,train,8,0,1,141606 +pos,POS-C031152,FC(F)(F)c1cc(N2CCC(COc3cnccn3)CC2)ccn1,train,8,0,1,130384 +pos,POS-C031153,FC(F)(F)c1cc(N2CCC3(CCO3)CC2)nc(-c2ccncc2)n1,train,5,0,1,166608 +pos,POS-C031154,FC(F)(F)c1cc(N2CCN(C3COC3)CC2)nc(-c2cccnc2)n1,train,8,0,1,467802 +pos,POS-C031157,FC(F)(F)c1cc(NC(=S)NC[C@@H]2CCCN2)cc(C(F)(F)F)c1,train,8,0,1,63750 +pos,POS-C031158,FC(F)(F)c1cc(NCC2Cc3ccccc32)n2ncnc2n1,train,8,0,1,83611 +pos,POS-C031159,FC(F)(F)c1cc(OC2CN(C3CCSCC3)C2)ccn1,train,8,0,1,68357 +pos,POS-C031161,FC(F)(F)c1cc(OC2CN(c3nccs3)C2)ccn1,train,8,0,1,21806 +pos,POS-C031162,FC(F)(F)c1cc(Oc2ccc(-n3ncc4ccccc43)cc2)n2ncnc2n1,train,5,0,1,238574 +pos,POS-C031163,FC(F)(F)c1cc([C@@H]2CCCCN2)cc(C(F)(F)F)c1,train,8,0,1,40109 +pos,POS-C031164,FC(F)(F)c1cc2n(n1)CCN(Cc1nncn1-c1ccccc1)C2,train,8,0,1,123309 +pos,POS-C031165,FC(F)(F)c1ccc(-n2nnnc2CN2CCOC3(CCC3)C2)cc1,train,8,0,1,134075 +pos,POS-C031166,FC(F)(F)c1ccc(/C=C/c2nc(COc3ccc(CCCCn4ccnn4)cc3)co2)cc1,train,8,0,1,374915 +pos,POS-C031168,FC(F)(F)c1ccc(C2=N[C@@H]3c4ccccc4C[C@@H]3O2)nc1,train,8,0,1,116464 +pos,POS-C031169,FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cc1,train,8,0,1,303127 +pos,POS-C031171,FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncccc34)cn2)cc1,train,8,0,1,541282 +pos,POS-C031172,FC(F)(F)c1ccc(CSC2=NCCN2)cc1,train,8,0,1,11384 +pos,POS-C031173,FC(F)(F)c1ccc(N2CC(Cn3cc(Cl)cn3)C2)nc1,train,8,0,1,37825 +pos,POS-C031174,FC(F)(F)c1ccc(N2CCN(CCn3ccnn3)CC2)nc1,train,9,0,1,68365 +pos,POS-C031176,FC(F)(F)c1ccc(N2CCNCC2)nc1Cl,train,8,0,1,446697 +pos,POS-C031177,FC(F)(F)c1ccc(Nc2nc(-c3c(C(F)(F)F)nc4ccccn34)cs2)cc1,train,14,0,1,198095 +pos,POS-C031178,FC(F)(F)c1ccc(Nc2nccc(-c3cccc(Cl)c3)n2)cc1,train,4,0,1,155954 +pos,POS-C031179,FC(F)(F)c1ccc(OC2CCN(C3CCN(CCOc4ccccc4)CC3)CC2)nc1,train,8,0,1,370106 +pos,POS-C031182,FC(F)(F)c1cccc(-n2cccc2/C=N/n2cnnc2)c1,train,8,0,1,453186 +pos,POS-C031183,FC(F)(F)c1cccc(C2CNCCO2)c1,train,8,0,1,12747 +pos,POS-C031184,FC(F)(F)c1cccc(CN2CCN(c3nccc(N4CCOCC4)n3)CC2)c1,train,8,0,1,291867 +pos,POS-C031185,FC(F)(F)c1cccc(CNc2cc(-n3cncn3)ncn2)c1,train,8,0,1,508869 +pos,POS-C031186,FC(F)(F)c1cccc(CNc2ncnc3[nH]ncc23)c1,train,8,0,1,36061 +pos,POS-C031187,FC(F)(F)c1cccc(N2CC(n3cnc4ccccc43)C2)n1,train,8,0,1,119026 +pos,POS-C031188,FC(F)(F)c1cccc(N2CCN(C3CCN(Cc4cccs4)CC3)CC2)c1,train,8,0,1,321391 +pos,POS-C031189,FC(F)(F)c1cccc(N2CCN(Cc3ccncc3)CC2)c1,train,8,0,1,170711 +pos,POS-C031190,FC(F)(F)c1cccc(N2CCN(c3cnccn3)CC2)c1,train,8,0,1,89817 +pos,POS-C031191,FC(F)(F)c1cccc(NC(=S)NCc2ccccc2)c1,train,8,0,1,85757 +pos,POS-C031192,FC(F)(F)c1cccc(Nc2c3c(nc4ncnn24)CCC3)c1,train,9,0,2,83624 +pos,POS-C031193,FC(F)(F)c1cccc(Nc2ccc(-c3ccccc3)nn2)c1,train,6,0,1,156709 +pos,POS-C031195,FC(F)(F)c1cccc(OCC2CCN(Cc3ccccn3)CC2)n1,train,6,0,1,216523 +pos,POS-C031196,FC(F)(F)c1cccc(OCC2CCN(c3nc4cnccc4s3)C2)n1,train,5,0,1,161836 +pos,POS-C031198,FC(F)(F)c1ccccc1CN1CC(Oc2ccncc2)C1,train,8,0,1,123051 +pos,POS-C031200,FC(F)(F)c1ccccc1CNCCCN1CCOCC1,train,8,0,1,514612 +pos,POS-C031201,FC(F)(F)c1ccccc1CNCCCSc1nnnn1-c1ccccc1,train,8,0,1,209438 +pos,POS-C031202,FC(F)(F)c1ccccc1CNCc1ccc2c(c1)OCO2,train,10,0,1,461486 +pos,POS-C031203,FC(F)(F)c1cccnc1N1CC(COc2cccnc2)C1,train,8,0,1,87422 +pos,POS-C031206,FC(F)(F)c1ccn(-c2ccc(CNC3CCOCC3)cc2)n1,train,8,0,1,133970 +pos,POS-C031207,FC(F)(F)c1ccnc(N2C3CCC2CC(n2cccn2)C3)c1,train,5,0,1,130293 +pos,POS-C031209,FC(F)(F)c1ccnc(N2CCC(COc3ccccn3)C2)n1,train,8,0,1,89883 +pos,POS-C031210,FC(F)(F)c1ccnc(N2CCC(N3CCCCC3)CC2)n1,train,8,0,1,107872 +pos,POS-C031211,FC(F)(F)c1ccnc(N2CCN(c3ncnc4c3ncn4C3CC3)CC2)n1,train,7,0,1,166679 +pos,POS-C031212,FC(F)(F)c1ccnc(NC2CCN(C3CCOCC3)C2)c1,train,7,0,1,105511 +pos,POS-C031213,FC(F)(F)c1ccnc(NC[C@H]2CC[C@@H](c3ncn[nH]3)O2)n1,train,8,0,1,505541 +pos,POS-C031216,FC(F)(F)c1ccnc(OC2CCN(C3CCSCC3)CC2)n1,train,8,0,1,105553 +pos,POS-C031218,FC(F)(F)c1cnc(Oc2ccc(N3CCOCC3)cc2)c(Cl)c1,train,7,0,1,119877 +pos,POS-C031222,FC(F)(F)c1nc(N2CCOC3(CCCOC3)C2)c2[nH]cnc2n1,train,8,0,1,65874 +pos,POS-C031224,FC(F)(F)c1nc(N2Cc3cnn(-c4ccccc4)c3C2)c2[nH]cnc2n1,train,5,0,1,156739 +pos,POS-C031226,FC(F)(F)c1nc(SCc2nc3ccccc3nc2CSc2n[nH]c(C(F)(F)F)n2)n[nH]1,train,8,0,1,115943 +pos,POS-C031227,FC(F)(F)c1nc2cc3c(cc2n1Cc1ccc(Br)cc1)OCCO3,train,5,0,1,156312 +pos,POS-C031228,FC(F)(F)c1nc2ccc(-c3nc4ccccc4[nH]3)cc2[nH]1,train,6,0,1,115645 +pos,POS-C031230,FC(F)(F)c1nc2ccccc2n1CCNc1ccc2nnnn2n1,train,5,0,1,56480 +pos,POS-C031231,FC(F)(F)c1nnc(CN2CCCC(COc3ncccn3)C2)o1,train,8,0,1,65890 +pos,POS-C031232,FC(F)(F)c1nnc2c(Sc3ccccc3)nc3ccc(Cl)cc3n12,train,4,0,1,465418 +pos,POS-C031234,FC(F)(F)c1nnc2ccc(N3CC(n4nccn4)C3)nn12,train,8,0,1,20714 +pos,POS-C031235,FC(F)(F)c1nnc2ccc(N3CCCN(c4cnc5ccccc5n4)CC3)nn12,train,5,0,1,243304 +pos,POS-C031236,FC(F)(F)c1nnc2ccc(NCC3(c4cccc(Br)c4)CCOCC3)nn12,train,5,0,1,205497 +pos,POS-C031237,FC(F)(F)c1nnc2sc(-c3c[nH]c4ccccc34)nn12,train,8,0,1,34352 +pos,POS-C031238,FC(F)(F)c1nnc2sc(-c3ccc4ccccc4n3)nn12,train,4,0,1,53990 +pos,POS-C031241,FC(F)CN1CCC(c2nc(-c3ccn4cncc4c3)no2)CC1,train,7,0,1,130103 +pos,POS-C031245,FC(F)Oc1cccc(C2CN(c3ncnc4[nH]ccc34)CCO2)c1,train,8,0,1,163814 +pos,POS-C031246,FC(F)Oc1ccccc1NC(=S)NCCc1ccccc1,train,8,0,1,126059 +pos,POS-C031247,FC(F)Sc1nnc(-c2cccs2)n1-c1ccccc1,train,8,0,1,54815 +pos,POS-C031248,FC(F)[C@@H]1Oc2ccccc2C[C@H]1c1nc(-c2ncn[nH]2)no1,train,5,0,1,508842 +pos,POS-C031249,FC(F)c1cc(N2CCN(Cc3nnc(C(F)(F)F)o3)CC2)nc(C2CC2)n1,train,8,0,1,130464 +pos,POS-C031250,FC(F)c1nc(N2CCOC(C(F)F)C2)c2ccccc2n1,train,6,0,1,453638 +pos,POS-C031252,FC(F)c1nnc2ccc(N3CC4(CCOCC4)C3C3CC3)nn12,train,8,0,1,518693 +pos,POS-C031253,FC(F)c1nnc2ccc(Sc3nnc(C4CCCCC4)o3)nn12,train,5,0,1,60818 +pos,POS-C031254,FC1(F)CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1,train,6,0,1,10461 +pos,POS-C031256,FC1(F)CNCCC1N1CCCCC1,train,8,0,1,5825 +pos,POS-C031257,FC1(c2nc(-c3ccccc3)no2)CCN(Cc2ccccc2)C1,train,8,0,1,245548 +pos,POS-C031259,FCCOc1cnnc(Cl)c1,train,9,0,1,429732 +pos,POS-C031260,Fc1c(-c2ccccc2)ncnc1N1CCN(Cc2ccncc2)CC1,train,8,0,1,281918 +pos,POS-C031261,Fc1c(-c2ccccc2)ncnc1N1CCN(Cc2csc(C3CC3)n2)CC1,train,8,0,1,312893 +pos,POS-C031262,Fc1c(Br)cccc1Nc1ncnc2cc3c(cc12)OCCO3,train,5,0,1,116126 +pos,POS-C031263,Fc1c(C2CC2)ncnc1N1CCN(c2ncnc3cnccc23)CC1,train,8,0,1,209807 +pos,POS-C031264,Fc1c(Nc2ccc(Br)cc2)ncnc1C1CCOCC1,train,8,0,1,89015 +pos,POS-C031266,Fc1cc(CNc2ncnc3[nH]ncc23)ccc1Oc1cccnc1,train,8,0,1,465618 +pos,POS-C031267,Fc1cc(Cl)cnc1N1CCC(COc2ncccn2)CC1,train,5,0,1,91981 +pos,POS-C031268,Fc1cc(F)c2c(c1)C[C@@H](n1c(CCNCc3ccccc3)c[nH]c1=S)CO2,train,5,0,1,310413 +pos,POS-C031269,Fc1cc(F)c2c(c1)[C@H]1C=CC[C@H]1C(c1cccnc1)N2,train,8,0,1,159051 +pos,POS-C031270,Fc1cc(F)c2nc(NC3CN(c4ccccn4)C3)sc2c1,train,8,0,1,83556 +pos,POS-C031271,Fc1cc(F)cc(-c2[nH]ncc2-c2nnnn2-c2ccccc2)c1,train,8,0,1,460601 +pos,POS-C031272,Fc1cc(F)cc(Cc2nc3nccc(-c4ccccn4)n3n2)c1,train,6,0,1,521489 +pos,POS-C031273,Fc1cc(F)cc(NC(=S)NCCN2CCOCC2)c1,train,8,0,1,46632 +pos,POS-C031274,Fc1cc(F)cc(NC(=S)NCc2ccc3c(c2)OCO3)c1,train,5,0,1,512139 +pos,POS-C031275,Fc1cc(F)cc(Nc2ccnc(Nc3cc(F)cc(F)c3)n2)c1,train,6,0,1,115929 +pos,POS-C031279,Fc1ccc(-c2cn3cc(C(F)(F)F)cc(Cl)c3n2)cc1,train,8,0,1,80127 +pos,POS-C031281,Fc1ccc(-c2cn3nc(NCCn4ccnc4)sc3n2)cc1,train,8,0,1,85979 +pos,POS-C031282,Fc1ccc(-c2cncc(CN3CCN(c4cccc5c4OCCO5)CC3)c2)cc1,train,8,0,1,365262 +pos,POS-C031283,Fc1ccc(-c2cncc(N3CCNCC3)n2)cc1,train,8,0,1,63786 +pos,POS-C031285,Fc1ccc(-c2csc3ncnc(NCCCn4ccnc4)c23)cc1,train,8,0,1,203768 +pos,POS-C031287,Fc1ccc(-c2nc(-c3ccc4ccccc4c3F)[nH]c2-c2ccncc2)cc1,train,7,0,1,361480 +pos,POS-C031288,Fc1ccc(-c2nc(-c3ccccc3F)[nH]c2-c2ccncc2)cc1,train,6,0,1,273702 +pos,POS-C031289,Fc1ccc(-c2nc(-c3cn(-c4ccc(F)cc4)nn3)no2)cc1,train,5,0,1,465430 +pos,POS-C031290,Fc1ccc(-c2nc3cnc(Br)cn3c2Nc2ccc3c(c2)OCCO3)cc1,train,8,0,1,273871 +pos,POS-C031291,Fc1ccc(-c2nc3n(c2-c2ccncc2)CCS3)cc1,train,6,0,1,117407 +pos,POS-C031292,Fc1ccc(-c2nnc3n2N=C(c2cccs2)CS3)cc1,train,8,0,1,80748 +pos,POS-C031294,Fc1ccc(-c2noc(CNC3(Cc4ccc(Cl)cc4)CCOC3)n2)cc1,train,8,0,1,537896 +pos,POS-C031295,Fc1ccc(-n2cc(CCCCN3CCC4(CC3)OCc3ccccc34)c3ccccc32)cc1,train,8,0,1,553786 +pos,POS-C031296,Fc1ccc(-n2ncc3c(SCc4ccccn4)ncnc32)cc1,train,8,0,1,156808 +pos,POS-C031297,Fc1ccc(-n2nnnc2CN2CCNCC2)cc1F,train,5,0,1,26405 +pos,POS-C031298,Fc1ccc(-n2nnnc2CSc2nc3ccccc3[nH]2)cc1,train,8,0,1,82717 +pos,POS-C031299,Fc1ccc(Br)cc1-c1noc(CCc2nc(-c3ccccn3)no2)n1,train,8,0,1,155859 +pos,POS-C031300,Fc1ccc(C(CCCNCC2CCc3[nH]c4ccc(F)cc4c3C2)c2ccc(F)cc2)cc1,train,8,0,1,402317 +pos,POS-C031301,Fc1ccc(C(OCCN2CCN(CCCc3ccccc3)CC2)c2ccc(F)cc2)cc1,train,8,0,1,399187 +pos,POS-C031302,Fc1ccc(C(c2ccc(F)cc2)N2CCN(C/C=C/c3ccccc3)CC2)cc1,train,14,0,1,384854 +pos,POS-C031303,Fc1ccc(C2(c3noc(CCc4cnccn4)n3)CCCC2)c(F)c1,train,8,0,1,245099 +pos,POS-C031304,Fc1ccc(C2CCCN(CCN3CCCC3)c3cc(F)ccc32)cc1,train,8,0,1,340516 +pos,POS-C031305,Fc1ccc(C2NC(=S)NC3=C2CCc2ccccc23)cc1,train,13,0,2,201873 +pos,POS-C031306,Fc1ccc(CCNCc2cn[nH]c2-c2cccs2)cc1,train,5,0,1,126701 +pos,POS-C031307,Fc1ccc(CN2CC(Cn3cc(Br)cn3)C2)cc1F,train,8,0,1,60000 +pos,POS-C031308,Fc1ccc(CN2CCC(Nc3ccc(C(F)(F)F)nn3)CC2)cc1F,train,8,0,1,166708 +pos,POS-C031309,Fc1ccc(CN2CCCC(c3nc(C4CC4)no3)C2)cc1,train,8,0,1,179236 +pos,POS-C031310,Fc1ccc(CNc2ncccc2-c2nc(-c3cccc(F)c3)no2)cc1,train,8,0,1,274010 +pos,POS-C031314,Fc1ccc(COc2cccc(-c3[nH]ncc3-c3ccncc3)c2)cc1,train,8,0,1,303522 +pos,POS-C031315,Fc1ccc(COc2cccc3ccc(N4CCOCC4)nc23)cc1,train,8,0,1,279770 +pos,POS-C031316,Fc1ccc(COc2ccccc2C(=S)N2CCCC2)cc1,train,8,0,1,472733 +pos,POS-C031318,Fc1ccc(CSc2nnc3c(n2)[nH]c2ccccc23)cc1,train,8,0,1,116586 +pos,POS-C031321,Fc1ccc(Cc2nnc3sc(C4CCCCC4)nn23)cc1,train,8,0,1,130647 +pos,POS-C031322,Fc1ccc(Cl)c(COc2cccc3onc(Nc4cccnc4)c23)c1,train,8,0,1,238842 +pos,POS-C031325,Fc1ccc(F)c(-c2nc(-c3cccc(-c4ccn[nH]4)c3)no2)c1,train,8,0,1,155623 +pos,POS-C031326,Fc1ccc(F)c(CN2CCC(COc3cnccn3)CC2)c1,train,16,0,2,468505 +pos,POS-C031327,Fc1ccc(N2CCN(C(=S)NC3CCCC3)CC2)cc1,train,8,0,1,148104 +pos,POS-C031328,Fc1ccc(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)nc1,train,8,0,1,512804 +pos,POS-C031330,Fc1ccc(N2CCN(c3nc4c(c(C(F)(F)F)n3)CCCCC4)CC2)cc1,train,5,0,1,286436 +pos,POS-C031331,Fc1ccc(N2CCN(c3nccc(C(F)(F)F)n3)CC2)cc1,train,8,0,1,512812 +pos,POS-C031332,Fc1ccc(N2CCN(c3ncccc3C(F)(F)F)CC2)cc1,train,8,0,1,123374 +pos,POS-C031333,Fc1ccc(N2CN(CCc3ccccc3)CNC2=S)cc1,train,5,0,1,171135 +pos,POS-C031336,Fc1ccc(Nc2nc(-c3ccncc3)nc3ccccc23)cc1F,train,5,0,1,238689 +pos,POS-C031337,Fc1ccc(Nc2nc(N/N=C/c3ccco3)nc(N3CCCCC3)n2)cc1,train,8,0,1,252055 +pos,POS-C031338,Fc1ccc(Nc2nc(N3CCCC3)nc(N3CCCC3)n2)cc1,train,6,0,1,182743 +pos,POS-C031339,Fc1ccc(Nc2nc(N3CCOCC3)c3[nH]cnc3n2)cc1,train,6,0,1,90255 +pos,POS-C031340,Fc1ccc(Nc2nc(Nc3ccc(-c4nc5ccccc5[nH]4)cc3)nc(N3CCOCC3)n2)cc1,train,4,0,1,383889 +pos,POS-C031341,Fc1ccc(Nc2nc(Nc3cccc(Cl)c3)nc(N3CCOCC3)n2)cc1Cl,train,6,0,1,242460 +pos,POS-C031343,Fc1ccc(Nc2ncnc3c2ncn3C2CC2)cc1Cl,train,6,0,1,56200 +pos,POS-C031344,Fc1ccc(OCC2CCN(Cc3ccc4c(c3)OCCO4)C2)nc1,train,8,0,1,255303 +pos,POS-C031346,Fc1ccc(OCC2CCN(c3ccc4nncn4n3)C2)nc1,train,5,0,1,90269 +pos,POS-C031347,Fc1ccc(OCC2CCN(c3nc(C4CC4)ns3)C2)nc1,train,8,0,1,458193 +pos,POS-C031348,Fc1ccc(OCC2CCN(c3nc4ccccc4s3)C2)nc1,train,8,0,1,164262 +pos,POS-C031351,Fc1ccc(OCCNc2cc(C(F)(F)F)ncn2)cc1,train,8,0,1,36940 +pos,POS-C031353,Fc1ccc(OCCNc2nccn3nc(C4CC4)cc23)cc1,train,16,0,1,467517 +pos,POS-C031357,Fc1ccc(OCc2noc(C3CC34CCNC4)n2)cc1,train,5,0,1,92831 +pos,POS-C031358,Fc1ccc(Oc2cc(-c3nc(-c4cnc5cnccn45)no3)ccn2)c(F)c1,train,5,0,1,477495 +pos,POS-C031359,Fc1ccc(Sc2ccccc2CNC2=NCCN2)cc1,train,16,0,1,126706 +pos,POS-C031360,Fc1ccc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)cc1,train,13,0,1,479467 +pos,POS-C031362,Fc1ccc2c(C3CCNCC3)noc2c1,train,8,0,1,25330 +pos,POS-C031363,Fc1ccc2c(CCNCc3cccc(OCC(F)(F)C(F)F)c3)c[nH]c2c1,train,8,0,1,279719 +pos,POS-C031367,Fc1ccc2ncnc(N[C@@H]3C[C@H]3C(F)(F)F)c2c1,train,8,0,1,35199 +pos,POS-C031368,Fc1cccc(-c2nn3c(-c4cc5ccccc5[nH]4)nnc3s2)c1,train,5,0,1,155748 +pos,POS-C031369,Fc1cccc(-c2nnc(C(c3cccc(Cl)c3)N3CCN(c4ccccn4)CC3)o2)c1,train,5,0,1,493518 +pos,POS-C031370,Fc1cccc(-c2noc(-c3ccc(N4CCN(CCOc5ccc(Cl)cc5)CC4)nc3)n2)c1,train,5,0,1,374791 +pos,POS-C031371,Fc1cccc(-c2noc(-c3cccnc3NC3CCCC3)n2)c1,train,5,0,1,206560 +pos,POS-C031373,Fc1cccc(Cl)c1CCc1noc(CC2CCCO2)n1,train,5,0,1,91947 +pos,POS-C031374,Fc1cccc(Cl)c1CN1CCN(c2cnsn2)CC1,train,8,0,1,41197 +pos,POS-C031377,Fc1cccc(Cn2cc(-c3noc(C4CCCC4)n3)nn2)c1,train,8,0,1,126746 +pos,POS-C031378,Fc1cccc(F)c1-c1ccc(N2CCC(c3ncc[nH]3)CC2)nn1,train,5,0,1,528617 +pos,POS-C031380,Fc1cccc(F)c1CNc1ncnc2c1ncn2C1CC1,train,16,0,2,85480 +pos,POS-C031381,Fc1cccc(F)c1Nc1nc(-c2ccoc2)cs1,train,16,0,2,54254 +pos,POS-C031382,Fc1cccc(Nc2nc(Nc3ccccc3F)nc(N3CCOCC3)n2)c1,train,4,0,1,478429 +pos,POS-C031384,Fc1cccc2c1CN(c1ncnc3[nH]ncc13)CC2,train,6,0,1,57895 +pos,POS-C031385,Fc1cccc2oc(N3CCCCC3c3nc4ccccc4[nH]3)nc12,train,5,0,1,478133 +pos,POS-C031387,Fc1ccccc1-c1nc(-c2cccnc2)ncc1-c1nnnn1-c1ccccc1,train,8,0,1,544315 +pos,POS-C031388,Fc1ccccc1-c1nc(-c2ccnc(N3CCCC3)c2)no1,train,6,0,1,162012 +pos,POS-C031389,Fc1ccccc1-c1nc2ccn(Cc3ccc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)nn3)cc-2n1,train,6,0,1,550057 +pos,POS-C031391,Fc1ccccc1-c1nnc(CCc2nc(-c3ccccn3)no2)o1,train,8,0,1,521586 +pos,POS-C031392,Fc1ccccc1-c1noc(-c2cncnc2N2CCCCC2)n1,train,8,0,1,164384 +pos,POS-C031393,Fc1ccccc1-c1noc(-c2cncnc2NCc2ccccc2Br)n1,train,5,0,1,477571 +pos,POS-C031394,Fc1ccccc1-c1oncc1-c1nnnn1-c1ccccc1,train,8,0,1,116011 +pos,POS-C031396,Fc1ccccc1CCNCc1cccc(Oc2ncccn2)c1,train,16,0,2,245535 +pos,POS-C031397,Fc1ccccc1CN1CCCC(c2nc3ccccc3o2)C1,train,8,0,1,248712 +pos,POS-C031399,Fc1ccccc1COc1ccc(Cl)cc1CNC1CC1,train,8,0,1,166094 +pos,POS-C031402,Fc1ccccc1COc1ccccc1CNCC1CCNCC1,train,8,0,1,294491 +pos,POS-C031405,Fc1ccccc1Cc1nnc2sc(-c3cccnc3)nn12,train,5,0,1,81189 +pos,POS-C031406,Fc1ccccc1N1CCN(Cc2csc(C3CC3)n2)CC1,train,8,0,1,179455 +pos,POS-C031407,Fc1ccccc1N1CCN(c2cc(C(F)(F)F)ccn2)CC1,train,8,0,1,123366 +pos,POS-C031408,Fc1ccccc1N1CCN(c2ncc3c(n2)CCN(Cc2ccc4c(c2)OCCO4)C3)CC1,train,8,0,1,386195 +pos,POS-C031409,Fc1ccccc1NC(=S)NCCc1c[nH]c2ccccc12,train,8,0,1,164296 +pos,POS-C031410,Fc1ccccc1Nc1nc2nonc2nc1Nc1ccccc1F,train,4,0,1,115908 +pos,POS-C031412,Fc1ccccc1OCCSc1nnnn1-c1ccccc1,train,8,0,1,512440 +pos,POS-C031415,Fc1cnc(N2CCC(COc3cccc(C(F)(F)F)n3)C2)nc1,train,4,0,1,512820 +pos,POS-C031416,Fc1cnc(N2CCN(Cc3csc(C4CC4)n3)CC2)nc1,train,5,0,1,98933 +pos,POS-C031417,Fc1cnc(N2CCN(c3cnc4ccccc4n3)CC2)nc1,train,8,0,1,123766 +pos,POS-C031418,Fc1cnc(N2CCN(c3nc4cnccc4s3)CC2)nc1,train,6,0,1,59483 +pos,POS-C031419,Fc1cnc(N2CCN(c3ncnc4ccc(F)cc34)CC2)nc1,train,8,0,1,120381 +pos,POS-C031420,Fc1cnc(N2CCN(c3ncnc4nc[nH]c34)CC2)nc1,train,5,0,1,40229 +pos,POS-C031423,Fc1cnc(OC2CCN(Cc3ccc(Cl)s3)CC2)nc1,train,8,0,1,62906 +pos,POS-C031424,Fc1cnc(OC2CCN(c3ccc4ccccc4n3)CC2)nc1,train,8,0,1,206578 +pos,POS-C031425,Fc1cnc(OC2CCN(c3nccn4nccc34)CC2)nc1,train,8,0,1,90239 +pos,POS-C031426,Fc1cnc(OC2CCN(c3ncnc4ncccc34)CC2)nc1,train,5,0,1,123774 +pos,POS-C031428,Fc1cncnc1N1CC(Oc2ccnc(C(F)(F)F)c2)C1,train,8,0,1,36078 +pos,POS-C031429,Fc1cncnc1N1CCC(COc2cc(C3CCC3)ncn2)CC1,train,8,0,1,224116 +pos,POS-C031430,Fc1cncnc1N1CCN(c2cc(C3CC3)ncn2)CC1,train,8,0,1,95944 +pos,POS-C031431,Fc1cncnc1N1CCN(c2ccc(C(F)(F)F)nn2)CC1,train,8,0,1,38255 +pos,POS-C031432,Fc1cncnc1NC1CN(c2cc(C(F)(F)F)ccn2)C1,train,8,0,1,36964 +pos,POS-C031433,Ic1cc(-c2ccccc2)ncn1,train,5,0,1,7109 +pos,POS-C031434,Ic1ccc(-c2nc3ncccc3o2)cc1,train,6,0,1,34448 +pos,POS-C031436,Ic1ccc(OCc2cccnc2)cc1,train,8,0,1,21920 +pos,POS-C031437,Ic1ccc2nc(-c3ccccc3)cn2c1,train,5,0,1,54910 +pos,POS-C031440,Ic1nn(C2CCCCO2)c2cccnc12,train,10,0,2,12932 +pos,POS-C031441,Ic1nn(Cc2ccccc2)c2ccccc12,train,5,0,1,56547 +pos,POS-C031443,N#C/C(=C/c1cc(Cl)cc(Cl)c1)c1cccnc1,train,6,0,1,80172 +pos,POS-C031444,N#C/C(=C1/SCC(c2ccccc2Cl)S1)n1ccnc1,train,5,0,1,55279 +pos,POS-C031445,N#C/C(=C1/SC[C@@H](c2ccc(Cl)cc2Cl)S1)n1ccnc1,train,16,0,1,80454 +pos,POS-C031446,N#C/C(=C1\SCC(c2ccccc2Cl)S1)n1ccnc1,train,5,0,1,55274 +pos,POS-C031448,N#C/C(=C\c1ccc(O)c(O)c1)C(=O)NCCCc1ccccc1,train,5,0,1,246238 +pos,POS-C031449,N#C/C(=C\c1ccc(O)c(O)c1)C(=O)NCc1ccccc1,train,5,0,1,159595 +pos,POS-C031450,N#C/C(=C\c1cccnc1)c1c[nH]c2ccccc12,train,5,0,1,116620 +pos,POS-C031451,N#CC(CCCN1CCN(/N=C/c2cccnc2)CC1)(c1ccccc1)c1ccccc1,train,5,0,1,392773 +pos,POS-C031452,N#CC(c1ccccc1)(c1ccccc1)[C@@H]1CCNC1,train,8,0,1,209853 +pos,POS-C031453,N#CC(c1ccnc(NCCc2cccnc2)n1)c1nc2ccccc2s1,train,24,0,1,275826 +pos,POS-C031454,N#CC(c1ccnc(OCc2ccc(CN3CCOCC3)cc2)n1)c1nc2ccccc2s1,train,5,0,1,375183 +pos,POS-C031455,N#CC1(CC(=O)N2CCC(Nc3ccccc3)C2)CC1,train,8,0,1,137652 +pos,POS-C031456,N#CC1(CC(=O)Nc2ccn(-c3ccccc3Cl)n2)CC1,train,5,0,1,512321 +pos,POS-C031457,N#CC1(CCCN2C(=O)NC3(CCOc4ccccc43)C2=O)CCOCC1,train,5,0,1,289907 +pos,POS-C031458,N#CC1C(=O)NC(N2CCN(c3ccccc3F)CC2)=NC12CCCC2,train,5,0,1,258551 +pos,POS-C031459,N#CC1C(=O)Nc2sc(C(=O)c3ccc(Br)cc3)c(N)c2C12CCCCC2,train,5,0,1,277042 +pos,POS-C031460,N#CC1CCC(N2CCN(C(=O)COc3ccc(F)cc3)CC2)C1,train,8,0,1,223855 +pos,POS-C031462,N#CC1CCN(c2nc3ccc(C(F)(F)F)cc3s2)CC1,train,6,0,1,57703 +pos,POS-C031464,N#CCC(=O)N(C(=O)Nc1ccc(I)cc1F)C1CC1,train,13,0,2,36990 +pos,POS-C031466,N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)c3ccnc(C(F)(F)F)c3F)CC2)C1,train,12,0,1,383801 +pos,POS-C031467,N#CCC1CCN(c2nc(Nc3ccc(N4CCC(O)CC4)cc3)c3c(=O)[nH]ncc3n2)CC1,train,6,0,1,494137 +pos,POS-C031468,N#CCCCNC(=O)[C@H]1Cc2ccccc2O[C@@H]1C(F)(F)F,train,5,0,1,89732 +pos,POS-C031469,N#CCCCSC(=N)N,train,5,0,1,427864 +pos,POS-C031470,N#CCCN(CC1COc2ccccc2O1)C(=O)c1ccccc1,train,8,0,1,246341 +pos,POS-C031471,N#CCCN(Cc1ccccc1)C(=O)C1CCCCC1C(=O)O,train,10,0,1,224411 +pos,POS-C031475,N#CCNC(=O)c1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1,train,10,0,1,351485 +pos,POS-C031476,N#CCNC(=O)c1nn2c(c1Br)NC(c1ccccc1)CC2C(F)(F)F,train,8,0,1,118246 +pos,POS-C031477,N#CCOc1coc(CN2CCN(c3ccccc3)CC2)cc1=O,train,8,0,1,213760 +pos,POS-C031479,N#CCSc1nc2ccccc2c(=O)n1CC1CCCCC1,train,5,0,1,176665 +pos,POS-C031480,N#CCSc1nc2ccccc2c2nc(-c3ccccc3)nn12,train,5,0,1,156261 +pos,POS-C031482,N#CC[C@@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1,train,16,0,1,173008 +pos,POS-C031483,N#CC[C@@H]1CN(C(=O)OCc2ccccc2)CCN1,train,5,0,1,68768 +pos,POS-C031485,N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1,train,27,0,1,173016 +pos,POS-C031487,N#CC[C@H]1CNCCN1C(=O)OCc1ccccc1,train,5,0,1,68773 +pos,POS-C031488,N#CCc1ccc(OCc2cccc(NC(=O)C3CCCC3)c2)cc1,train,5,0,1,313023 +pos,POS-C031489,N#CCn1c(C(=O)N2CCCC2)cc2ccccc21,train,8,0,1,90348 +pos,POS-C031490,N#CCn1nc(-c2ccccc2Cl)c2c1-c1ccccc1C2,train,13,0,1,198280 +pos,POS-C031491,N#CN1CC[C@H](C(=O)Nc2ncc(N3CCOCC3)s2)C1,train,8,0,1,47449 +pos,POS-C031492,N#CNC(=NCCCCCCOc1ccc(Cl)cc1)Nc1ccncc1,train,8,0,1,258115 +pos,POS-C031496,N#C[C@@]1(c2ccc3c(N)ncnn23)O[C@H](CO)[C@@H](O)[C@H]1O,train,5,0,1,25699 +pos,POS-C031498,N#Cc1c(-c2ccc(F)cc2)cc(-c2ccccc2)nc1SCC(=O)N1CCCC1C(=O)O,train,8,0,1,373561 +pos,POS-C031500,N#Cc1c(-c2ccccc2)c(-c2ccccc2)nn(CC(=O)N/N=C/c2ccco2)c1=O,train,5,0,1,361699 +pos,POS-C031501,N#Cc1c(-c2ccccc2)cc(-c2cc(Br)ccc2O)[nH]c1=O,train,8,0,1,198125 +pos,POS-C031502,N#Cc1c(-c2ccccc2)nc2n[nH]c(-c3ccc(Cl)c(C(F)(F)F)c3)c2c1C1CC1,train,4,0,1,546633 +pos,POS-C031503,N#Cc1c(-c2ccccc2Cl)c2c([nH]c1=O)-c1ccccc1OC2,train,5,0,1,238564 +pos,POS-C031505,N#Cc1c(-c2cccs2)c2c([nH]c1=O)-c1ccccc1CC2,train,5,0,1,198479 +pos,POS-C031506,N#Cc1c(-c2cccs2)nc(SCc2cccc(-c3nn[nH]n3)c2)[nH]c1=O,train,5,0,1,156276 +pos,POS-C031507,N#Cc1c(/N=C/c2c[nH]c3ccccc23)sc2c1CCCC2,train,8,0,1,202249 +pos,POS-C031508,N#Cc1c(/N=C/c2ccc(O)cc2O)sc2c1C1CCN2CC1,train,5,0,1,162172 +pos,POS-C031512,N#Cc1c(N)nc(N2CCOCC2)nc1-c1ccc(Cl)cc1,train,8,0,1,87095 +pos,POS-C031513,N#Cc1c(N)nc(SCC(N)=O)c(C#N)c1-c1ccc(OCC2CC2)cc1,train,5,0,1,244108 +pos,POS-C031514,N#Cc1c(N)nc2c(C(N)=O)c(Nc3ccccc3)sc2c1-c1ccccc1,train,5,0,1,303066 +pos,POS-C031517,N#Cc1c(N2CCCC2)cc(-c2cccnc2)c2c1CCCS2,train,6,0,1,249971 +pos,POS-C031518,N#Cc1c(N2CCCC2)nc(N)c2c(N)nc(N3CCCC3)cc12,train,5,0,1,185006 +pos,POS-C031519,N#Cc1c(N2CCCCC2)cc(-c2ccc3c(c2)OCO3)oc1=O,train,5,0,1,204438 +pos,POS-C031523,N#Cc1c(NC(=O)C2COc3ccccc3O2)sc2c1CCN(Cc1ccccc1)C2,train,8,0,1,363059 +pos,POS-C031524,N#Cc1c(NC(=O)CN2CCC(NC(N)=O)C2)sc2c1CCCC2,train,8,0,1,520224 +pos,POS-C031525,N#Cc1c(NC(=O)CN2CCCCC2)sc2c1CCCCC2,train,5,0,1,190765 +pos,POS-C031526,N#Cc1c(NC(=O)Nc2cccc(Cl)c2)sc2c1CCCC2,train,5,0,1,120111 +pos,POS-C031527,N#Cc1c(NC(=O)c2cccc3ccccc23)sc2c1CCCC2,train,3,0,1,275612 +pos,POS-C031528,N#Cc1c(NC(=O)c2ccccc2I)sc2c1CCCCC2,train,4,0,1,162107 +pos,POS-C031530,N#Cc1c(OCc2ccccc2)cccc1OCc1ccccc1,train,5,0,1,304511 +pos,POS-C031531,N#Cc1c(Oc2ccc(F)c(NC(=O)Cc3cccc(C(F)(F)F)c3)c2)ccc2nc(NC(=O)C3CC3)sc12,train,5,0,1,390562 +pos,POS-C031532,N#Cc1c(SCC(N)=O)nc2c(c1-c1cccnc1)CCC2,train,5,0,1,121644 +pos,POS-C031533,N#Cc1c2c(c3c(c1NC(=O)CSc1ncccn1)CCCC3)CCCC2,train,5,0,1,487076 +pos,POS-C031534,N#Cc1c2n(c3c(=O)n(Cc4ccccc4Cl)cnc13)CCCC2,train,8,0,1,201511 +pos,POS-C031535,N#Cc1c2nc3ccccc3nc2n2ccc(NC(=O)c3cccs3)cc12,train,2,0,1,273503 +pos,POS-C031536,N#Cc1c[nH]c2[nH]c(N)nc(=O)c12,train,5,0,1,432641 +pos,POS-C031537,N#Cc1c[nH]c2cc(OCc3ccccc3)c(OCc3ccccc3)cc2c1=O,train,13,0,1,361842 +pos,POS-C031538,N#Cc1cc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)ccc1OC1CCOCC1,train,8,0,1,386012 +pos,POS-C031539,N#Cc1cc(-c2n[nH]c(-c3ccncc3)n2)ccn1,train,13,0,1,54403 +pos,POS-C031540,N#Cc1cc(Br)cnc1N1CC(COc2cccnc2)C1,train,8,0,1,84989 +pos,POS-C031541,N#Cc1cc(Br)cnc1N1CC(N2CCNC(=O)C2)C1,train,5,0,1,41088 +pos,POS-C031544,N#Cc1cc(Cl)cc(-c2cc(-c3ccc(F)cn3)ncn2)c1,train,5,0,1,155441 +pos,POS-C031545,N#Cc1cc(Cl)ccc1N1CCC(C(=O)NCCc2ccccc2F)CC1,train,8,0,1,310068 +pos,POS-C031546,N#Cc1cc(F)c(N2CCC([C@@H]3CC[C@H](C(=O)O)O3)CC2)c(F)c1,train,5,0,1,170527 +pos,POS-C031547,N#Cc1cc(N2CC(Cn3cc(Br)cn3)C2)ccn1,train,8,0,1,37750 +pos,POS-C031548,N#Cc1cc(N2CC(Cn3cc(Cl)cn3)C2)nc2ccccc12,train,8,0,1,158938 +pos,POS-C031549,N#Cc1cc(N2CC(N3CC4CCCC4C3)C2)nc2ccccc12,train,8,0,1,287483 +pos,POS-C031552,N#Cc1cc(N2CCC(Oc3ccncc3Br)C2)ccn1,train,8,0,1,84997 +pos,POS-C031554,N#Cc1cc2c(nc1N1CC(N3CC4CCCC4C3)C1)CCC2,train,8,0,1,535674 +pos,POS-C031555,N#Cc1cc2c(nc1N1CC(Oc3ccnc(C(F)(F)F)c3)C1)CCCC2,train,8,0,1,532981 +pos,POS-C031556,N#Cc1cc2c(nc1N1CC3CN(S(=O)(=O)Cc4ccccc4)CC3C1)CCOC2,train,5,0,1,338237 +pos,POS-C031557,N#Cc1cc2c(nc1SCC(=O)NCC(=O)O)CCCCC2,train,13,0,2,96733 +pos,POS-C031558,N#Cc1cc2c(nc1SCC(=O)Nc1cc(Cl)ccc1Cl)C1CCN2CC1,train,5,0,1,240876 +pos,POS-C031560,N#Cc1cc2c(nc1SCc1ccc(Cl)nc1)CCCCC2,train,5,0,1,163485 +pos,POS-C031563,N#Cc1cc2ccccc2nc1N1CCC(O)CC1,train,8,0,1,90361 +pos,POS-C031566,N#Cc1ccc(-c2ccc(S(=O)(=O)Nc3cccc(N)n3)cc2)cc1,train,5,0,1,200688 +pos,POS-C031567,N#Cc1ccc(-c2cccs2)nc1SCc1ccccn1,train,8,0,1,116674 +pos,POS-C031568,N#Cc1ccc(-c2cnc3[nH]cc(NC(=O)c4cccnc4)c3c2)cc1,train,8,0,1,273809 +pos,POS-C031569,N#Cc1ccc(-c2cnc3ccc(-c4ccc(C(=O)N5CCOCC5)cc4)cn23)cc1,train,8,0,1,550112 +pos,POS-C031570,N#Cc1ccc(-c2csc(NN=C3CCCC3)n2)cc1,train,5,0,1,88629 +pos,POS-C031571,N#Cc1ccc(-c2nc(-c3ccc4c(c3)ncn4CCN3CCCCC3)no2)cc1,train,8,0,1,351445 +pos,POS-C031572,N#Cc1ccc(C(=O)N/N=C/c2ccc(N3CCCC3)cc2)c(F)c1,train,5,0,1,478148 +pos,POS-C031573,N#Cc1ccc(C(=O)NC2CCN(CC(F)F)CC2)[nH]1,train,8,0,1,45059 +pos,POS-C031579,N#Cc1ccc(C2CCCc3cncn32)cc1,train,23,0,1,59497 +pos,POS-C031581,N#Cc1ccc(C=Nc2ccccc2C(=O)Nc2ccccc2)cc1,train,7,0,1,302930 +pos,POS-C031582,N#Cc1ccc(CCC(=O)NCC2CCCN2c2ccccn2)cc1,train,8,0,1,539429 +pos,POS-C031583,N#Cc1ccc(CN2CC3CC(C2)c2cccc(=O)n2C3)c(F)c1,train,8,0,1,245572 +pos,POS-C031584,N#Cc1ccc(CN2CCC(N3CCN(c4cccc(C(F)(F)F)n4)CC3)CC2)s1,train,7,0,1,542562 +pos,POS-C031585,N#Cc1ccc(CN2CCC(NC(=O)CC3NC(=O)c4ccccc4NC3=O)CC2)cc1,train,8,0,1,366649 +pos,POS-C031586,N#Cc1ccc(CN2CCCC(COc3ccncc3)C2)cc1,train,8,0,1,255669 +pos,POS-C031587,N#Cc1ccc(CN2CCCC2c2nc(-c3ccccc3)n[nH]2)cc1,train,8,0,1,280539 +pos,POS-C031589,N#Cc1ccc(CN2CCN(c3ccccc3F)CC2)c(F)c1,train,8,0,1,205991 +pos,POS-C031590,N#Cc1ccc(CN2CCN(c3nc4ccccc4s3)CC2)cc1,train,8,0,1,247358 +pos,POS-C031593,N#Cc1ccc(COC[C@H]2O[C@@H](n3c(NCc4ccc(Cl)c(Cl)c4)nc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1,train,4,0,1,374786 +pos,POS-C031594,N#Cc1ccc(COc2cccc(C3CCN(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1,train,8,0,1,408588 +pos,POS-C031595,N#Cc1ccc(CSc2nc(=O)cc(-c3ccccc3)[nH]2)cc1,train,10,0,1,199292 +pos,POS-C031596,N#Cc1ccc(Cl)c(C(=O)Nc2cnn(-c3ncccn3)c2)c1,train,5,0,1,115594 +pos,POS-C031597,N#Cc1ccc(Cn2ccc(NC(=O)Cc3ccc(C4(C(F)(F)F)CC4)cc3)n2)nc1,train,5,0,1,489093 +pos,POS-C031598,N#Cc1ccc(Cn2cncc2CN2CCN(c3cccc(Cl)c3)C(=O)C2)cc1,train,18,0,1,331116 +pos,POS-C031599,N#Cc1ccc(F)c(CSc2nc(O)cc(=O)n2C2CCCC2)c1,train,5,0,1,522607 +pos,POS-C031600,N#Cc1ccc(N2CC(Cn3cc(Br)cn3)C2)nc1,train,5,0,1,37778 +pos,POS-C031601,N#Cc1ccc(N2CC3CCN(S(=O)(=O)N4CCOCC4)C3C2)nc1,train,5,0,1,146836 +pos,POS-C031602,N#Cc1ccc(N2CC3CCN(S(=O)(=O)c4ccccc4Cl)C3C2)nc1,train,8,0,1,205928 +pos,POS-C031603,N#Cc1ccc(N2CC3CN(C(=O)c4ccccn4)CC3C2)nc1,train,8,0,1,528841 +pos,POS-C031604,N#Cc1ccc(N2CC3CN(Cc4ccccc4)CC3C2)nc1,train,8,0,1,253466 +pos,POS-C031605,N#Cc1ccc(N2CC3CN(S(=O)(=O)c4ccccc4Br)CC3C2)nc1,train,5,0,1,205532 +pos,POS-C031606,N#Cc1ccc(N2CCC(C(=O)N(C3CC3)C3CCS(=O)(=O)C3)CC2)nc1,train,8,0,1,265564 +pos,POS-C031608,N#Cc1ccc(N2CCC(NC(=O)NC3CC3)CC2)nc1,train,5,0,1,103665 +pos,POS-C031610,N#Cc1ccc(N2CCCN(C(=O)c3ccn(-c4cccc(C(F)(F)F)c4)n3)CC2)cc1,train,5,0,1,348996 +pos,POS-C031611,N#Cc1ccc(N2CCN(C(=O)C3CC3)CC2)nc1,train,5,0,1,66969 +pos,POS-C031612,N#Cc1ccc(N2CCN(C(=O)Nc3nc(C4CC4)cs3)CC2)nc1,train,5,0,1,173446 +pos,POS-C031613,N#Cc1ccc(N2CCN(Cc3ccc(COc4cccc5c4CN([C@H]4CCC(=O)NC4=O)C5=O)cc3)CC2)c(F)c1,train,8,0,1,410337 +pos,POS-C031617,N#Cc1ccc(NC(=O)Nc2ccccc2Br)c2n[nH]nc12,train,5,0,1,80405 +pos,POS-C031619,N#Cc1ccc(NCc2cccc(Br)c2)cn1,train,5,0,1,35651 +pos,POS-C031620,N#Cc1ccc(OC2CCN(C(=O)NC(c3ccccc3)C3CCC3)C2)nc1,train,5,0,1,338027 +pos,POS-C031621,N#Cc1ccc(OCCNC2CC3(CCC3)Oc3ccccc32)cc1,train,5,0,1,313008 +pos,POS-C031622,N#Cc1ccc(O[C@@H]2c3ccccc3C[C@H]2N2CCC[C@@H](N)C2)c(Cl)c1,train,10,0,1,312242 +pos,POS-C031623,N#Cc1ccc(S(=O)(=O)N2CCn3nccc3C2)cc1,train,5,0,1,38840 +pos,POS-C031624,N#Cc1ccc(S(=O)(=O)NC2CCc3nnnn3CC2)cc1,train,5,0,1,42567 +pos,POS-C031625,N#Cc1ccc([C@H]2CCc3cncn32)c(F)c1,train,13,0,1,36104 +pos,POS-C031627,N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5oc(C(=O)O)cc5c4)CC3)c2c1,train,18,0,1,385404 +pos,POS-C031629,N#Cc1ccc2c(c1)CCN(CCC1CCC(NC(=O)c3ccnc4ccccc34)CC1)C2,train,4,0,1,398818 +pos,POS-C031631,N#Cc1ccc2c(c1)N(CCCN1CCC(O)CC1)c1ccccc1S2,train,16,0,1,316048 +pos,POS-C031632,N#Cc1ccc2ncnc(NC3CCC(N4CCOCC4)CC3)c2c1,train,5,0,1,262811 +pos,POS-C031633,N#Cc1ccc2ncnc(NCCc3ccccc3)c2c1,train,8,0,1,159883 +pos,POS-C031634,N#Cc1cccc(-c2c[nH]c3ncnc(N4CCOCC4)c23)c1,train,6,0,1,162679 +pos,POS-C031635,N#Cc1cccc(-c2cn3c(n2)N(C(=O)c2ccoc2)CCC3)c1,train,5,0,1,200619 +pos,POS-C031636,N#Cc1cccc(-n2ccc(-c3nc(-c4n[nH]c5ccccc45)no3)n2)c1,train,8,0,1,238584 +pos,POS-C031637,N#Cc1cccc(C#N)c1-c1nc2c3ccccc3c3cc(Cl)ccc3c2[nH]1,train,6,0,1,347447 +pos,POS-C031638,N#Cc1cccc(C(=O)N(CCc2cccs2)Cc2ccco2)c1,train,5,0,1,241598 +pos,POS-C031639,N#Cc1cccc(C(=O)N2C3CCC2CC(n2cccn2)C3)c1,train,8,0,1,211517 +pos,POS-C031641,N#Cc1cccc(C(=O)N2CC(n3cnc4ccccc43)C2)c1,train,8,0,1,200518 +pos,POS-C031644,N#Cc1cccc(C(=O)NCCn2ccc(-c3cccs3)n2)c1,train,8,0,1,160180 +pos,POS-C031646,N#Cc1cccc(C(=O)Nc2cc(-c3ccccc3)nn2-c2ccccc2)c1,train,5,0,1,491478 +pos,POS-C031647,N#Cc1cccc(C(=O)Nc2cccc(-c3nn[nH]n3)c2)c1,train,5,0,1,81283 +pos,POS-C031650,N#Cc1cccc(CN2CCC(COc3ncccn3)CC2)c1,train,5,0,1,218367 +pos,POS-C031651,N#Cc1cccc(CN2CCC(Oc3ncc(Cl)cn3)CC2)c1,train,8,0,1,467489 +pos,POS-C031653,N#Cc1cccc(CN2CCN(c3nc4ccccc4o3)CC2)c1,train,7,0,1,246920 +pos,POS-C031656,N#Cc1cccc(N2CCC(Oc3ncc(-c4ccncc4)cn3)CC2)n1,train,5,0,1,278501 +pos,POS-C031657,N#Cc1cccc(N2CCC(S(=O)(=O)c3ccccc3)CC2)n1,train,8,0,1,167420 +pos,POS-C031658,N#Cc1cccc(N2CCC=C(c3ccncc3)C2)n1,train,5,0,1,121446 +pos,POS-C031659,N#Cc1cccc(N2CCN(C(=O)C3CCCC3)CC2)n1,train,5,0,1,143250 +pos,POS-C031660,N#Cc1cccc(N2CCN(c3cc(C4CCC4)ncn3)CC2)n1,train,8,0,1,219652 +pos,POS-C031662,N#Cc1cccc(N2CCN(c3nsc4ccccc34)CC2)n1,train,5,0,1,162880 +pos,POS-C031663,N#Cc1cccc(N2CCOC(C(=O)N3CCSCC3)C2)n1,train,8,0,1,100487 +pos,POS-C031665,N#Cc1ccccc1-c1ccc(CN[C@@H]2CC(Cn3cccn3)C[C@H]2O)cc1,train,8,0,1,353637 +pos,POS-C031668,N#Cc1ccccc1COc1ccc(/C=N/NC(=O)c2cc3ccccc3o2)cc1,train,5,0,1,361661 +pos,POS-C031671,N#Cc1ccccc1Cn1nc(-c2cccs2)n(C2CC2)c1=O,train,5,0,1,160220 +pos,POS-C031672,N#Cc1ccccc1Cn1nc(C2CC2)n(-c2ccccc2)c1=O,train,8,0,1,241963 +pos,POS-C031673,N#Cc1ccccc1N1CCN(c2ncnc3[nH]ccc23)CC1,train,8,0,1,165661 +pos,POS-C031674,N#Cc1ccccc1NC(=O)c1ccc(OCC2CCCO2)cc1,train,8,0,1,246410 +pos,POS-C031675,N#Cc1ccccc1OCC(=O)N/N=C/c1ccc(I)o1,train,5,0,1,55576 +pos,POS-C031676,N#Cc1ccccc1S(=O)(=O)NCCc1cccc(C(=O)O)c1,train,5,0,1,515934 +pos,POS-C031678,N#Cc1cccnc1N1CCCC1C1CCCOC1,train,8,0,1,459023 +pos,POS-C031679,N#Cc1cccnc1N1CCN(C(=O)NCC2CCC2)CC1,train,5,0,1,146357 +pos,POS-C031681,N#Cc1cccnc1N1CCN(c2ccc(-c3ccco3)nn2)CC1,train,8,0,1,205035 +pos,POS-C031683,N#Cc1cccnc1NCCc1ccc(Br)cc1,train,13,0,2,56957 +pos,POS-C031684,N#Cc1cccnc1OC1CCN(C(=O)C2(c3ccccc3)CCOCC2)CC1,train,5,0,1,354852 +pos,POS-C031685,N#Cc1ccnc(N2C(=O)CC[C@H]2C(=O)N(c2cncc(F)c2)[C@@H](C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)c1,train,5,0,1,397472 +pos,POS-C031686,N#Cc1ccnc(N2C(=O)CC[C@H]2C(=O)N(c2cncc(F)c2)[C@H](C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)c1,train,13,0,1,397477 +pos,POS-C031687,N#Cc1ccnc(N2CC(n3c(C4CC4)nc4ccccc43)C2)c1,train,5,0,1,478287 +pos,POS-C031689,N#Cc1ccnc(N2CCC(n3nc(-c4ccccc4)ccc3=O)CC2)c1,train,8,0,1,307485 +pos,POS-C031691,N#Cc1ccnc(N2CCN(S(=O)(=O)CC3CCCC3)CC2)c1,train,8,0,1,149204 +pos,POS-C031694,N#Cc1ccnc(Nc2cc(C3CCN(C4COC4)CC3)cc(N3CCC(F)(F)C3)n2)c1,train,5,0,1,355556 +pos,POS-C031696,N#Cc1ccnc(OCC2CCCN(C(=O)c3cccc(-n4cccn4)c3)C2)c1,train,8,0,1,333022 +pos,POS-C031698,N#Cc1ccnc(OCC2CCCN(Cc3nnc4n3CCC4)C2)c1,train,8,0,1,226327 +pos,POS-C031699,N#Cc1ccnc(OCC2CCCN(c3ncc(F)cn3)C2)c1,train,5,0,1,126778 +pos,POS-C031702,N#Cc1ccnc(OCC2CCN(Cc3cccnc3)CC2)c1,train,8,0,1,218382 +pos,POS-C031703,N#Cc1ccnc(OCC2CCN(c3nc4ccccc4o3)CC2)c1,train,8,0,1,247105 +pos,POS-C031704,N#Cc1ccncc1N1CCC(COc2ccc(C3CC3)nn2)C1,train,8,0,1,214747 +pos,POS-C031706,N#Cc1ccsc1C(=O)Nc1ccc2nc(-c3ccco3)[nH]c2c1,train,8,0,1,155773 +pos,POS-C031707,N#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc[nH]c(=O)c12,train,5,0,1,24688 +pos,POS-C031708,N#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12,train,5,0,1,25704 +pos,POS-C031710,N#Cc1cnc(N2CC(N3CC4CCCC4C3)C2)c(Cl)c1,train,5,0,1,136867 +pos,POS-C031711,N#Cc1cnc(N2CC(n3nc(-c4ccccc4)ccc3=O)C2)c(Cl)c1,train,8,0,1,477642 +pos,POS-C031712,N#Cc1cnc(N2CCC(C3(NC(=O)CCC4CCCO4)CC3)CC2)c(F)c1,train,8,0,1,543482 +pos,POS-C031716,N#Cc1cnc(N2CCN(Cc3ccccc3)C(=O)C2)c(Cl)c1,train,5,0,1,161414 +pos,POS-C031717,N#Cc1cnc(N2CCN(c3nc4ccccc4s3)CC2)c(Cl)c1,train,2,0,1,465779 +pos,POS-C031720,N#Cc1cnc(NC[C@H]2CC[C@@H](c3nc(C4CC4)n[nH]3)O2)c(F)c1,train,8,0,1,130711 +pos,POS-C031721,N#Cc1cnc(Nc2cc(NC[C@H]3CNCCO3)c(C(F)(F)F)cn2)cn1,train,8,0,1,126288 +pos,POS-C031723,N#Cc1cnc2c(F)cc(F)cc2c1N1CCCC1,train,8,0,1,56355 +pos,POS-C031724,N#Cc1cnc2ccc(F)cc2c1N1CCC(C(=O)Nc2ccc(F)cc2)CC1,train,8,0,1,489053 +pos,POS-C031727,N#Cc1cncc(N2CCCC(c3ccncc3)C2)n1,train,8,0,1,91194 +pos,POS-C031728,N#Cc1cncnc1N1CCC([C@@H]2CC[C@H](C(=O)O)O2)CC1,train,8,0,1,100554 +pos,POS-C031730,N#Cc1cnn(-c2nc(N3CCc4ccccc4C3)nc(N3CCc4ccccc4C3)n2)c1N,train,6,0,1,375272 +pos,POS-C031731,N#Cc1nc(-c2cccc3ccccc23)oc1N1CCN(Cc2ccc3c(c2)OCO3)CC1,train,5,0,1,383717 +pos,POS-C031732,N#Cc1nc(-c2cccc3ccccc23)oc1NCCc1ccccc1,train,5,0,1,328724 +pos,POS-C031733,N#Cc1nc(-c2cccc3ccccc23)oc1NCc1ccc2c(c1)OCO2,train,4,0,1,328156 +pos,POS-C031734,N#Cc1nc(-c2ccccc2Cl)oc1NC1CCCCC1,train,5,0,1,125482 +pos,POS-C031735,N#Cc1nc(-c2ccco2)oc1N1CCN(C(=O)c2cccc(Cl)c2)CC1,train,5,0,1,239961 +pos,POS-C031736,N#Cc1nc(C2CC2c2ccccc2)oc1N1CCN(Cc2ccc3c(c2)OCO3)CC1,train,5,0,1,494900 +pos,POS-C031737,N#Cc1nc(C2CC2c2ccccc2)oc1NCCc1ccccc1,train,5,0,1,306879 +pos,POS-C031739,N#Cc1nc(COc2ccccc2)oc1NCCCn1ccnc1,train,8,0,1,168934 +pos,POS-C031741,N#Cc1nc(Cc2cccc3ccccc23)oc1NCC(c1ccccc1)N1CCOCC1,train,5,0,1,496744 +pos,POS-C031742,N#Cc1nc(Cc2cccc3ccccc23)oc1NCc1ccc2c(c1)OCO2,train,8,0,1,347950 +pos,POS-C031746,N#Cc1ncccc1N1C2CCC1CC(n1cc(Cl)cn1)C2,train,10,0,2,125807 +pos,POS-C031747,N#Cc1ncccc1N1CC(Oc2ccnc(C(F)(F)F)c2)C1,train,8,0,1,511989 +pos,POS-C031748,N#Cc1ncccc1N1CCC(N2CCc3sccc3C2)CC1,train,5,0,1,219634 +pos,POS-C031750,N#Cc1nccnc1N1CCC(COc2ccncc2Cl)CC1,train,5,0,1,125860 +pos,POS-C031752,N#Cc1nccnc1N1CCCC(c2nc3ccccc3o2)C1,train,8,0,1,162727 +pos,POS-C031753,N#Cc1nccnc1N1CCCN(S(=O)(=O)C2CC2)CC1,train,5,0,1,47492 +pos,POS-C031755,N#Cc1nccnc1OC1CCCN(C(=O)Cn2cccc2)C1,train,8,0,1,131893 +pos,POS-C031756,N#Cc1nccnc1OC1CCCN(C(=O)NCCCc2ccccc2)C1,train,8,0,1,290562 +pos,POS-C031757,N#Cc1nccnc1OC1CCCN(C(=O)c2ccc(C(F)(F)F)nc2)C1,train,8,0,1,159353 +pos,POS-C031758,N#Cc1nccnc1OC1CCN(C(=O)Cc2ccc(Cl)cc2)C1,train,5,0,1,161457 +pos,POS-C031759,N#Cc1nccnc1OC1CCN(C(=O)NC2CCCC2)C1,train,13,0,1,103840 +pos,POS-C031760,N#Cc1nccnc1OC1CCN(C(=O)c2nccc3ccccc23)C1,train,8,0,1,240624 +pos,POS-C031761,N#Cc1sc2nc(N3CCOCC3)c3c(c2c1N)CCCC3,train,5,0,1,518185 +pos,POS-C031762,N#Cc1sc2nnc(-c3ccccc3)c(-c3ccccc3)c2c1N,train,6,0,1,238783 +pos,POS-C031763,N/C(=N\N=C\c1ccc(Cl)cc1)N/N=C/c1ccc(Cl)cc1,train,8,0,1,85089 +pos,POS-C031764,N/C(=N\OCC(O)CN1CCCCC1)c1cccnc1,train,8,0,1,78087 +pos,POS-C031765,N/C=C1\Cc2ccccc2C1=O,train,5,0,1,9588 +pos,POS-C031766,N=C(N)SCCc1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1,train,8,0,1,131036 +pos,POS-C031767,N=C(N)c1cc2ccc(OC(=O)c3cccs3)cc2s1,train,8,0,1,55612 +pos,POS-C031768,N=C(N)c1ccc(-c2cc3ccc(C(=N)N)cc3[nH]2)cc1,train,5,0,1,124593 +pos,POS-C031770,N=C(N)c1ccc(OCCCCCOc2ccc(C(=N)N)cc2)cc1,train,10,0,1,265210 +pos,POS-C031772,N=C(N)c1ccc2nc(-c3cc(CC(=O)N[C@@H](CC(=O)O)C(=O)O)cc(-c4cc(S(N)(=O)=O)ccc4O)c3O)[nH]c2c1,train,3,0,1,384323 +pos,POS-C031773,N=C(N)c1cccc2c1CC/C2=N\N=C(N)N,train,5,0,1,16088 +pos,POS-C031774,N=C(N)c1ccccc1,train,5,0,1,433717 +pos,POS-C031776,N=C1/C(=C\c2coc3ccccc3c2=O)C(=O)N=C2SC(c3ccncc3)=NN12,train,8,0,1,273490 +pos,POS-C031777,N=C1CCCN1Cc1nc(O)nc(O)c1Cl,train,18,0,1,439924 +pos,POS-C031778,N=S1(=O)CCC2(CC1)CN(C(=O)c1ccc3ccncc3c1)CCO2,train,5,0,1,221442 +pos,POS-C031779,N=S1(=O)CCC2(CC1)CNCCO2,train,8,0,1,558681 +pos,POS-C031780,N=S1(=O)CCCC2(CCCN2C(=O)c2cccc(C3CCC3)c2)C1,train,16,0,1,268250 +pos,POS-C031781,N=c1c2c(-c3ccccc3)c(-c3ccccc3)n(Cc3ccccc3)c2ncn1C1CCC(O)CC1,train,8,0,1,408614 +pos,POS-C031782,N=c1cc2oc3cc(N)ccc3nc-2c2ccccc12,train,8,0,1,116625 +pos,POS-C031783,N=c1ccc2c(-c3ccccc3C(=O)O)c3ccc(N)cc3oc-2c1,train,8,0,1,481243 +pos,POS-C031784,N=c1ccn2c(n1)O[C@H]1[C@H](O)[C@@H](CO)O[C@H]12,train,16,0,1,440219 +pos,POS-C031786,NC(=NC(=O)c1nc(Cl)c(N)nc1N)Nc1ccccc1,train,8,0,1,23532 +pos,POS-C031787,NC(=NCCCCCCN=C(N)/N=C(\N)Nc1ccc(Cl)cc1)/N=C(\N)Nc1ccc(Cl)cc1,train,10,0,1,546369 +pos,POS-C031788,NC(=NCC[C@H](N)C(=O)O)NO,train,5,0,1,500627 +pos,POS-C031789,NC(=NCc1ccccc1)NC(=O)c1nc(Cl)c(N)nc1N,train,13,0,1,41294 +pos,POS-C031792,NC(=O)C(Cc1ccccc1)NC(=O)CCC1CCNC1,train,8,0,1,150367 +pos,POS-C031793,NC(=O)C(O)C(Cc1ccccc1)NC(=O)OC1CCCC1,train,5,0,1,148577 +pos,POS-C031794,NC(=O)C(O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1,train,5,0,1,300598 +pos,POS-C031796,NC(=O)C(c1ccccc1)(c1ccccc1)C1CCN(CCc2ccc3c(c2)CCO3)C1,train,7,0,1,398792 +pos,POS-C031797,NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1,train,22,0,1,398776 +pos,POS-C031798,NC(=O)C1(CNC(=O)C(F)(F)c2c(F)cccc2F)CCCC1,train,5,0,1,92742 +pos,POS-C031799,NC(=O)C1(CNC(=O)c2cccc(NC(=O)c3ccc(F)cc3)c2)CCOCC1,train,8,0,1,312794 +pos,POS-C031801,NC(=O)C1(F)CCN(c2ncnc(-c3ccccc3)c2F)C1,train,6,0,1,512784 +pos,POS-C031802,NC(=O)C1(F)CCN(c2ncnc3c2ncn3CC2CCCO2)C1,train,7,0,1,102583 +pos,POS-C031804,NC(=O)C1(N2CCCCC2)CCN(C(=O)c2cc3ccc4cccnc4c3[nH]2)CC1,train,5,0,1,492968 +pos,POS-C031805,NC(=O)C1(N2CCCCC2)CCN(CCCC(=O)c2ccc(F)cc2)CC1,train,16,0,1,325701 +pos,POS-C031806,NC(=O)C1(N2CCCCC2)CCN(Cc2ccccc2)CC1,train,8,0,1,531955 +pos,POS-C031808,NC(=O)C1(NC(=O)Cn2ccc3ccc(Cl)cc32)CCCCC1,train,5,0,1,178405 +pos,POS-C031810,NC(=O)C1(NC(=O)c2cc(C3CC3)no2)CCCCC1,train,5,0,1,73634 +pos,POS-C031811,NC(=O)C1(NC(=O)c2ccc(Cl)c3ncccc23)CCCCC1,train,8,0,1,523463 +pos,POS-C031813,NC(=O)C1(NC(=O)c2cnn(-c3ccc(Cl)cc3)n2)CCCCC1,train,5,0,1,133562 +pos,POS-C031815,NC(=O)C1(O)CCCN(CC[S+]([O-])c2cc(Cl)ccc2Cl)C1,train,8,0,1,70775 +pos,POS-C031817,NC(=O)C1(O)CCN(C(=O)C2(c3ccc(F)cc3F)CCC2)CC1,train,5,0,1,178900 +pos,POS-C031819,NC(=O)C1(O)CCN(C(=O)COc2ccccc2F)CC1,train,5,0,1,68433 +pos,POS-C031820,NC(=O)C1(O)CCN(C(=O)c2cc(-c3cccs3)on2)CC1,train,5,0,1,64314 +pos,POS-C031821,NC(=O)C1(O)CCN(C(=O)c2cc3c(F)cccc3[nH]2)CC1,train,5,0,1,92879 +pos,POS-C031824,NC(=O)C1(O)CCN(C(=O)c2scnc2C2CCCC2)CC1,train,8,0,1,108695 +pos,POS-C031825,NC(=O)C1(O)CCN(c2ccnc(-c3ccccc3)n2)CC1,train,8,0,1,462659 +pos,POS-C031827,NC(=O)C1(c2ccccc2)CCN(C(=O)COCC2CC2)CC1,train,8,0,1,230818 +pos,POS-C031828,NC(=O)C1(c2ccccc2)CCN(C(=O)NC2CCN(c3ccc(Cl)c(F)c3)C2)CC1,train,8,0,1,355424 +pos,POS-C031829,NC(=O)C1CC(C(=O)N2CCC(N3CCCC3)C2)=NN1c1ccc(F)cc1,train,8,0,1,263845 +pos,POS-C031831,NC(=O)C1CCCCC1NC(=O)Cc1nsc2ccccc12,train,5,0,1,137897 +pos,POS-C031832,NC(=O)C1CCCCN1C(=O)CCc1ccc2[nH]ccc2c1,train,5,0,1,183114 +pos,POS-C031833,NC(=O)C1CCCCN1C(=O)Cn1cnc2c(c1=O)CCC2,train,8,0,1,106650 +pos,POS-C031834,NC(=O)C1CCCN(C(=O)CCn2ccc3cc(Cl)ccc32)C1,train,5,0,1,178400 +pos,POS-C031835,NC(=O)C1CCCN(C(=O)Cc2cc3c(ccc4ccccc43)o2)C1,train,5,0,1,538355 +pos,POS-C031836,NC(=O)C1CCCN(C(=O)c2cc(C(F)(F)F)[nH]n2)C1,train,5,0,1,504422 +pos,POS-C031837,NC(=O)C1CCCN(S(=O)(=O)c2ccc(C(=O)O)cc2Cl)C1,train,5,0,1,42932 +pos,POS-C031838,NC(=O)C1CCCN(c2ccc(C(=O)N3CCC(c4cc5ccccc5[nH]4)CC3)cc2)C1,train,5,0,1,387226 +pos,POS-C031839,NC(=O)C1CCCN(c2ccc(C(=O)NC3CCN(CCc4ccccc4)CC3)cc2)C1,train,7,0,1,388733 +pos,POS-C031841,NC(=O)C1CCCN(c2ccc(C(=O)Nc3ccc(N4CCN(C(=O)C5CC5)CC4)nc3)cc2)C1,train,8,0,1,388330 +pos,POS-C031842,NC(=O)C1CCCN1C(=O)C(Cc1cnc[nH]1)NC(=O)C1CCC(=O)N1,train,8,0,1,464172 +pos,POS-C031843,NC(=O)C1CCCN1C1CCN(C(=O)c2cc3c(Br)cccc3[nH]2)CC1,train,5,0,1,261140 +pos,POS-C031846,NC(=O)C1CCCN1c1nc2c(C(F)(F)F)cccc2s1,train,8,0,1,38085 +pos,POS-C031850,NC(=O)C1CCN(C(=O)CCCSc2nc(-c3ccco3)cc(C(F)(F)F)n2)CC1,train,8,0,1,255151 +pos,POS-C031851,NC(=O)C1CCN(C(=O)CCc2nnc3c(N4CCCCC4)nc4ccccc4n23)CC1,train,5,0,1,493139 +pos,POS-C031852,NC(=O)C1CCN(C(=O)CCn2cnc3cc(S(=O)(=O)N4CCCC4)ccc32)CC1,train,5,0,1,298296 +pos,POS-C031853,NC(=O)C1CCN(C(=O)CN2c3ccc(Br)cc3-c3ccccc3S2(=O)=O)CC1,train,5,0,1,281145 +pos,POS-C031854,NC(=O)C1CCN(C(=O)CSc2nnc(N)s2)CC1,train,5,0,1,503151 +pos,POS-C031858,NC(=O)C1CCN(C(=O)c2ccc3[nH]ccc3c2)C1,train,5,0,1,63978 +pos,POS-C031859,NC(=O)C1CCN(C(=O)c2ccccc2-c2ccccc2C(=O)O)CC1,train,5,0,1,282590 +pos,POS-C031861,NC(=O)C1CCN(C(c2cccc(Cl)c2)c2sc3nc(-c4ccco4)nn3c2O)CC1,train,8,0,1,307899 +pos,POS-C031862,NC(=O)C1CCN(C2CC(=O)N(Cc3ccccc3)C2=O)CC1,train,16,0,1,183346 +pos,POS-C031863,NC(=O)C1CCN(C2CC(=O)N(c3cccc(F)c3)C2=O)CC1,train,8,0,1,517724 +pos,POS-C031864,NC(=O)C1CCN(C2CC(=O)N(c3ccccc3Sc3ccccc3)C2=O)CC1,train,8,0,1,336197 +pos,POS-C031865,NC(=O)C1CCN(CC(=O)N2N=CCC2c2ccccc2)CC1,train,5,0,1,188131 +pos,POS-C031866,NC(=O)C1CCN(CC(=O)Nc2ccc(Br)cc2)CC1,train,5,0,1,70628 +pos,POS-C031867,NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1,train,5,0,1,71928 +pos,POS-C031869,NC(=O)C1CCN(c2ccccc2NC(=O)C2Cc3cc(F)ccc3O2)CC1,train,8,0,1,312716 +pos,POS-C031870,NC(=O)C1CCN(c2ccnc3cc(C(F)(F)F)ccc23)CC1,train,7,0,1,516769 +pos,POS-C031871,NC(=O)C1CCN(c2csc3ccc(Cl)cc3c2=O)CC1,train,4,0,1,89237 +pos,POS-C031872,NC(=O)C1CCN(c2nc(N3CCOCC3)c3cnn(-c4ccc(F)cc4)c3n2)CC1,train,8,0,1,487680 +pos,POS-C031873,NC(=O)C1CCN(c2nnc(-c3cccc(Br)c3)n2Cc2ccccc2)CC1,train,8,0,1,312079 +pos,POS-C031875,NC(=O)C1CCS(=O)(=O)C12CN(C(=O)c1ccc(Cl)c(O)c1)C2,train,5,0,1,63026 +pos,POS-C031876,NC(=O)C1CN(C(=O)NCC2(c3ccc(Cl)cc3)CCC2)CCO1,train,5,0,1,469891 +pos,POS-C031877,NC(=O)C1CN(C(=O)NCCC(=O)N2CCCCCC2)CCO1,train,8,0,1,114930 +pos,POS-C031878,NC(=O)C1CN(C(=O)Nc2ccc(N3CCOCC3)nc2)CCO1,train,8,0,1,460159 +pos,POS-C031882,NC(=O)CC(Nc1nc(C(F)(F)F)nc2ccccc12)C(=O)O,train,8,0,1,36780 +pos,POS-C031883,NC(=O)CC1CCN(C(=O)NC2CCN(C3CC3)CC2)CC1,train,8,0,1,465332 +pos,POS-C031884,NC(=O)CC1CN(C(=O)C2(OCc3ccccc3)CCOCC2)C1,train,5,0,1,231170 +pos,POS-C031886,NC(=O)CCC(Nc1ncnc2ccccc12)C(=O)O,train,8,0,1,507458 +pos,POS-C031887,NC(=O)CCN(Cc1ccccc1)C(=O)NC1CCCCC1,train,5,0,1,194376 +pos,POS-C031888,NC(=O)CCN(Cc1ccccc1)C(=O)c1cn(C2CCNCC2)nn1,train,8,0,1,232451 +pos,POS-C031889,NC(=O)CCN1CCN(CCOC2Cc3cc(Cl)ccc3Sc3ccccc32)CC1,train,8,0,1,357395 +pos,POS-C031890,NC(=O)CCNC(=O)NC1CCC(c2ccccc2)CC1,train,5,0,1,150391 +pos,POS-C031891,NC(=O)CCNC(=O)c1ccc(NC(=O)c2csc(Nc3ccccn3)n2)cc1,train,10,0,1,478665 +pos,POS-C031892,NC(=O)CCNC(=O)c1ccc2nc(N)sc2c1,train,5,0,1,13643 +pos,POS-C031894,NC(=O)CC[C@@H](N)C(=O)O,train,5,0,1,426794 +pos,POS-C031895,NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O,train,4,0,1,422978 +pos,POS-C031896,NC(=O)CC[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,train,5,0,1,460309 +pos,POS-C031897,NC(=O)CC[C@H](N)C(=O)O,train,5,0,1,426799 +pos,POS-C031898,NC(=O)CN1C(=O)C(=O)C(=C(O)c2ccccc2)C1c1ccccc1F,train,5,0,1,240094 +pos,POS-C031899,NC(=O)CN1C(=O)C(O)(CC(=O)c2ccccn2)c2ccccc21,train,5,0,1,522431 +pos,POS-C031901,NC(=O)CN1CC(O)CC1=O,train,10,0,1,557367 +pos,POS-C031903,NC(=O)CN1CCC(COc2ncc(Br)cn2)CC1,train,5,0,1,30052 +pos,POS-C031904,NC(=O)CN1CCC(Oc2nccc(C(F)(F)F)n2)CC1,train,8,0,1,27528 +pos,POS-C031905,NC(=O)CN1CCCC(COc2ncccc2C(F)(F)F)C1,train,8,0,1,71093 +pos,POS-C031907,NC(=O)CN1CCCN(C(=O)C2CCC(=O)N(Cc3ccccc3)C2c2ccccc2)CC1,train,8,0,1,551491 +pos,POS-C031908,NC(=O)CN1CCN(C(=O)C2(c3ccccc3)CCCO2)CC1,train,8,0,1,190084 +pos,POS-C031909,NC(=O)CN1CCN(C(=O)[C@@H]2C[C@H]2c2ccc(OC(F)(F)F)cc2)CC1,train,8,0,1,179019 +pos,POS-C031910,NC(=O)CNCCS(=O)(=O)O,train,5,0,1,424557 +pos,POS-C031912,NC(=O)COc1ccc(C(=O)NCc2ccnc(-n3ccnc3)c2)cc1,train,8,0,1,207976 +pos,POS-C031914,NC(=O)COc1ccc(NC(=O)c2cc(C3CC3)[nH]c(=O)c2)cc1,train,8,0,1,168086 +pos,POS-C031915,NC(=O)COc1cccc(CNC(=O)N2CCCC2C(=O)NC2CC2)c1,train,5,0,1,231955 +pos,POS-C031919,NC(=O)CSc1nnc(-c2ccco2)n1C1CCCCC1,train,8,0,1,72192 +pos,POS-C031921,NC(=O)C[C@@H]1CN(C(=O)NCC2(c3cccc(Br)c3)CC2)C[C@H]1O,train,5,0,1,185820 +pos,POS-C031922,NC(=O)C[C@H](N)C(=O)O,train,5,0,1,424857 +pos,POS-C031926,NC(=O)C[C@H](Nc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)c1ccccc1,train,5,0,1,278535 +pos,POS-C031927,NC(=O)Cc1c[nH]c2ccccc12,train,5,0,1,502673 +pos,POS-C031928,NC(=O)Cc1ccc(NC(=O)C2CCCC(C(=O)O)C2)cc1,train,5,0,1,142807 +pos,POS-C031929,NC(=O)Cc1cccc(C(=O)c2ccccc2)c1N,train,8,0,1,87886 +pos,POS-C031930,NC(=O)Cn1c(CNC(=O)c2ccccc2)nc2ccccc21,train,8,0,1,467097 +pos,POS-C031935,NC(=O)N1CCCN(C(=O)c2ccn(-c3ccc(Cl)cc3)n2)CC1,train,5,0,1,133567 +pos,POS-C031937,NC(=O)N1CCc2cc(NC(=O)c3cc(N4CCNC4=O)ccc3Cl)ccc21,train,5,0,1,533237 +pos,POS-C031940,NC(=O)N1c2ccccc2C=Cc2ccccc21,train,13,0,1,83902 +pos,POS-C031942,NC(=O)N1c2ccccc2C[C@H](O)c2ccccc21,train,7,0,1,87872 +pos,POS-C031943,NC(=O)NC(=O)CCN1CCN(C(=O)c2ccsc2)CC1,train,5,0,1,452338 +pos,POS-C031945,NC(=O)NC(=O)c1cccc(NC(=O)CN2CCCNC2=O)c1,train,5,0,1,454555 +pos,POS-C031946,NC(=O)NC(CC(=O)N1CCC(N2CCCC2)C1)c1cccs1,train,8,0,1,521146 +pos,POS-C031948,NC(=O)NC1(C(=O)N2CCC(c3ccc(O)cc3)CC2)CC1,train,5,0,1,145434 +pos,POS-C031949,NC(=O)NC1CCN(C(=O)c2ccccc2[S+]([O-])C(F)(F)F)C1,train,5,0,1,41519 +pos,POS-C031950,NC(=O)NC1CCN(Cc2nc(-c3ccc4c(c3)OCO4)no2)C1,train,5,0,1,97468 +pos,POS-C031952,NC(=O)NCC1CCCN(C(=O)NCCc2ccccc2C(F)(F)F)C1,train,8,0,1,189575 +pos,POS-C031953,NC(=O)NCC1CCCN(C(=O)NCc2ccccc2Oc2ccccc2)C1,train,8,0,1,321986 +pos,POS-C031954,NC(=O)NCCC(=O)N1CCN(C2CCCC2)CC1,train,5,0,1,53699 +pos,POS-C031955,NC(=O)NCCC(=O)O,train,5,0,1,424842 +pos,POS-C031956,NC(=O)NCCCC(N)C(=O)O,train,5,0,1,428991 +pos,POS-C031957,NC(=O)NCCCC(NC(=O)Cc1ccccc1)C(=O)O,train,5,0,1,455018 +pos,POS-C031959,NC(=O)NCCC[C@@H](NC(=O)CCn1ccc2c(Br)cccc21)C(=O)O,train,5,0,1,182024 +pos,POS-C031960,NC(=O)NCCC[C@@H](NC(=O)Cc1csc(-c2cccc(Br)c2)n1)C(=O)O,train,5,0,1,173792 +pos,POS-C031961,NC(=O)NCCC[C@@H](NC(=O)Cc1csc(-c2ccccc2)n1)C(=O)O,train,8,0,1,469587 +pos,POS-C031964,NC(=O)NCCC[C@@H](NC(=O)Cn1ccc2cc(OCc3ccccc3)ccc21)C(=O)O,train,5,0,1,356314 +pos,POS-C031965,NC(=O)NCCC[C@@H](NC(=O)Cn1ccc2ccc(OCc3ccccc3)cc21)C(=O)O,train,8,0,1,356319 +pos,POS-C031966,NC(=O)NCCC[C@@H](NC(=O)Cn1ccc2ccccc21)C(=O)O,train,5,0,1,144175 +pos,POS-C031967,NC(=O)NCCC[C@@H](NC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12)C(=O)O,train,8,0,1,332487 +pos,POS-C031968,NC(=O)NCCC[C@@H](NC(=O)c1cc(-c2ccc(F)cc2)nc2ccccc12)C(=O)O,train,8,0,1,332698 +pos,POS-C031969,NC(=O)NCCC[C@@H](NC(=O)c1cc(-c2ccccc2)nc2ccccc12)C(=O)O,train,8,0,1,489800 +pos,POS-C031970,NC(=O)NCCC[C@H](NC(=O)CCn1nnc2ccccc2c1=O)C(=O)O,train,5,0,1,144459 +pos,POS-C031971,NC(=O)NCCC[C@H](NC(=O)Cn1c(=O)[nH]c2ccccc2c1=O)C(=O)O,train,5,0,1,140377 +pos,POS-C031972,NC(=O)NCc1ccc(C(=O)NCC2CC(=O)N(Cc3ccccc3)C2)cc1,train,5,0,1,318375 +pos,POS-C031973,NC(=O)NCc1ccccc1,train,5,0,1,434832 +pos,POS-C031974,NC(=O)N[C@@H](CCC(=O)O)C(=O)O,train,10,0,1,428524 +pos,POS-C031975,NC(=O)Nc1cc(-c2cccc(F)c2)sc1C(=O)N[C@H]1CCCNC1,train,5,0,1,174977 +pos,POS-C031976,NC(=O)Nc1ccc(CNC(=O)c2ccccc2-c2ncc(-c3ccc(F)cc3)o2)cc1,train,5,0,1,361977 +pos,POS-C031977,NC(=O)Nc1sc(-c2ccc(F)cc2)cc1C(N)=O,train,5,0,1,21865 +pos,POS-C031979,NC(=O)[C@@H](CC1CC1)[C@@H](CCC(F)(F)F)C(=O)N[C@H]1N=C(c2ccccc2)c2cccc(F)c2NC1=O,train,5,0,1,384991 +pos,POS-C031980,NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12,train,5,0,1,14300 +pos,POS-C031982,NC(=O)[C@@H]1CCCN1C(=O)Cc1coc2c(Cl)c(Cl)ccc12,train,5,0,1,86763 +pos,POS-C031983,NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1,train,5,0,1,464149 +pos,POS-C031985,NC(=O)[C@@H]1CC[C@H](c2ccc(OCc3ccccc3F)cc2)N1,train,8,0,1,213088 +pos,POS-C031986,NC(=O)[C@@H]1CC[C@H]2CN1C(=O)N2OCc1ccccc1,train,5,0,1,69009 +pos,POS-C031988,NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1cccc(-n2nnnc2N)c1,train,5,0,1,528918 +pos,POS-C031989,NC(=O)[C@H](CCCN=C(N)CCl)NC(=O)c1ccccc1,train,5,0,1,72988 +pos,POS-C031990,NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](N)Cc1ccc(F)cc1,train,4,0,1,554822 +pos,POS-C031991,NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)C12CC3CC(CC(C3)C1)C2,train,16,0,1,389609 +pos,POS-C031994,NC(=O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1,train,5,0,1,455064 +pos,POS-C031997,NC(=O)[C@H]1CC[C@@H]2CN1C(=O)N2OCc1ccccc1,train,5,0,1,68999 +pos,POS-C031998,NC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc3c(c2)OCO3)N1,train,8,0,1,243735 +pos,POS-C031999,NC(=O)[C@](O)(CNc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F)C(F)(F)F,train,6,0,1,303506 +pos,POS-C032000,NC(=O)c1c(F)cccc1N1CCC(Cc2ccccc2)CC1,train,8,0,1,255192 +pos,POS-C032001,NC(=O)c1c(NC(=O)C2CC2)sc2c1CCCC2,train,5,0,1,45457 +pos,POS-C032002,NC(=O)c1c(NC(=O)C2CCCCC2)sc2c1CCN(Cc1ccccc1)C2,train,8,0,1,342038 +pos,POS-C032003,NC(=O)c1c(NC(=O)C2CCCN(C(=O)c3cc(F)cc(F)c3)C2)sc2c1CCCC2,train,5,0,1,335551 +pos,POS-C032004,NC(=O)c1c(NC(=O)CCC2CCCC2)sc2c1CCCC2,train,5,0,1,192396 +pos,POS-C032006,NC(=O)c1c(NC(=O)Cc2ccc(F)cc2)sc2c1CCCC2,train,5,0,1,523066 +pos,POS-C032008,NC(=O)c1c(OCc2c(F)cc(Br)cc2F)nsc1N,train,10,0,2,19760 +pos,POS-C032011,NC(=O)c1cc(-c2ccc(F)cc2)c2ccc(CN3C(=O)CCC3=O)cc2n1,train,5,0,1,303544 +pos,POS-C032013,NC(=O)c1cc(C(=O)N2CCOC3(CCc4ccccc43)C2)nn1-c1ccccc1,train,8,0,1,351195 +pos,POS-C032014,NC(=O)c1cc(C(=O)NCC(N)C2CC2)nn1-c1ccccc1,train,5,0,1,139943 +pos,POS-C032015,NC(=O)c1cc(C2CCCN(C(=O)c3ccc(N4CCCCCC4)nc3)C2)[nH]n1,train,8,0,1,324550 +pos,POS-C032016,NC(=O)c1cc(F)cc2c1C(=O)N(C1CCN(C3CCC(F)(F)CC3)CC1)C2,train,5,0,1,291862 +pos,POS-C032017,NC(=O)c1cc(N2CCC(C3CCCN3)CC2)ccn1,train,8,0,1,110891 +pos,POS-C032019,NC(=O)c1cc(NC(=O)N2CCCCCC2c2noc(-c3ccccc3)n2)ccc1F,train,8,0,1,333826 +pos,POS-C032020,NC(=O)c1cc(NC(=O)N2CCOCC2C2CCCCC2O)ccc1F,train,8,0,1,230458 +pos,POS-C032021,NC(=O)c1cc(NC(=O)NC2(Cc3ccccc3)CC2)ccc1F,train,5,0,1,209517 +pos,POS-C032022,NC(=O)c1cc(NC(=O)c2ccccc2OC(F)(F)F)ccc1F,train,5,0,1,81158 +pos,POS-C032023,NC(=O)c1cc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccncc2)ccc1F,train,6,0,1,328310 +pos,POS-C032025,NC(=O)c1cc(OC2CN(c3ccc4ccccc4n3)C2)ccn1,train,5,0,1,204748 +pos,POS-C032026,NC(=O)c1cc(OC2CN(c3ccnc4ccccc34)C2)ccn1,train,8,0,1,204689 +pos,POS-C032027,NC(=O)c1cc(Oc2ccc(Br)cc2)nc2ccccc12,train,5,0,1,116188 +pos,POS-C032028,NC(=O)c1cc2n(n1)CC1(CCNCC1)OC2,train,5,0,1,17554 +pos,POS-C032030,NC(=O)c1ccc(-c2cnn3ccc(NCc4cccnc4)nc23)cc1,train,6,0,1,242222 +pos,POS-C032032,NC(=O)c1ccc(-c2nc(-c3ccc4c(c3)OCO4)c(-c3ccccn3)[nH]2)cc1,train,6,0,1,328428 +pos,POS-C032033,NC(=O)c1ccc(=O)n(Cc2cc(=O)n3ccsc3n2)n1,train,5,0,1,35394 +pos,POS-C032034,NC(=O)c1ccc(C(=O)N2CCC(CCC(=O)O)CC2)nc1,train,5,0,1,103261 +pos,POS-C032035,NC(=O)c1ccc(C(=O)N2CCC(c3ncc[nH]3)CC2)s1,train,5,0,1,67039 +pos,POS-C032036,NC(=O)c1ccc(C(=O)N2CCCC(Cn3ccnn3)C2)nc1,train,10,0,1,513948 +pos,POS-C032037,NC(=O)c1ccc(C(=O)N2CCCC(c3ncc[nH]3)C2)cn1,train,8,0,1,97383 +pos,POS-C032038,NC(=O)c1ccc(C(=O)NCC2CCC(C(F)(F)F)CC2)s1,train,5,0,1,68268 +pos,POS-C032041,NC(=O)c1ccc(CNC2CCCCC23CCCC3)cc1,train,8,0,1,234691 +pos,POS-C032042,NC(=O)c1ccc(F)c(NC(=O)NCC2(N3CCOCC3)CCCCC2)c1,train,8,0,1,270016 +pos,POS-C032043,NC(=O)c1ccc(N(C(N)=O)c2c(F)cccc2F)nc1-c1ccc(F)cc1F,train,5,0,1,238719 +pos,POS-C032044,NC(=O)c1ccc(N)nc1,train,8,0,1,430110 +pos,POS-C032045,NC(=O)c1ccc(N2CCCCC2)c(NC(=O)c2ccnnc2)c1,train,5,0,1,177173 +pos,POS-C032046,NC(=O)c1ccc(NC(=O)C2Cc3ccccc3CN2)cc1,train,8,0,1,167174 +pos,POS-C032047,NC(=O)c1ccc(NC(=O)COc2ccc(-c3ccccc3)cc2Br)cc1,train,5,0,1,303870 +pos,POS-C032048,NC(=O)c1ccc(NC(=O)N2CCCC2Cc2ccc(F)cc2)cc1,train,8,0,1,251853 +pos,POS-C032049,NC(=O)c1ccc(NC(=O)N2CCc3ccccc3C2)cc1,train,5,0,1,167182 +pos,POS-C032050,NC(=O)c1ccc(NC(=O)c2ccc(Cl)c(N3CCNC3=O)c2)cn1,train,8,0,1,120251 +pos,POS-C032051,NC(=O)c1ccc(OCCCN2CC3CCCC3C2)cc1,train,8,0,1,470951 +pos,POS-C032053,NC(=O)c1ccc(Oc2ccc(CN3CCC[C@H]3c3cccnc3)cc2)c(Cl)c1,train,5,0,1,350430 +pos,POS-C032054,NC(=O)c1ccc2nc(-c3ccc(Oc4ccc(Cl)cc4)cc3)[nH]c2c1,train,5,0,1,273980 +pos,POS-C032055,NC(=O)c1ccc[n+]([O-])c1,train,5,0,1,429817 +pos,POS-C032058,NC(=O)c1cccc(-c2nc(-c3cn(CCCCF)nn3)cs2)c1,train,5,0,1,126788 +pos,POS-C032059,NC(=O)c1cccc(C(=O)N2Cc3cc4c(cc3C3(CCCC3)C2)OCCO4)c1,train,5,0,1,547086 +pos,POS-C032060,NC(=O)c1cccc(C(=O)NC(C(N)=O)c2ccccc2)n1,train,5,0,1,456683 +pos,POS-C032061,NC(=O)c1cccc(C(=O)NC2CCN(C3CCCCC3O)CC2)c1,train,5,0,1,536354 +pos,POS-C032062,NC(=O)c1cccc(C(=O)NCCCC(=O)O)c1,train,5,0,1,26786 +pos,POS-C032063,NC(=O)c1cccc(CCNC(=O)c2ccc3nccnc3c2)c1,train,5,0,1,204601 +pos,POS-C032064,NC(=O)c1cccc(CCNC(=O)c2nc(-c3cccs3)n(-c3cccc(F)c3)n2)c1,train,8,0,1,329240 +pos,POS-C032065,NC(=O)c1cccc(N)c1,train,5,0,1,433722 +pos,POS-C032067,NC(=O)c1cccc(NC(=O)NCCOc2ccc(F)cc2)c1,train,8,0,1,126581 +pos,POS-C032069,NC(=O)c1cccc(Oc2ccc(NC(=O)C34CC5CC(CC(O)(C5)C3)C4)cc2)c1,train,5,0,1,367171 +pos,POS-C032070,NC(=O)c1cccc(Oc2ccc(NC(=O)[C@@H]3C[C@H]3c3ccc(F)cc3)cn2)c1,train,8,0,1,329154 +pos,POS-C032072,NC(=O)c1cccc2c(N[C@H](CN3CCC3)c3ccc(Cl)c(C(F)(F)F)c3)ncnc12,train,5,0,1,306196 +pos,POS-C032073,NC(=O)c1cccc2c1CCCN2C(=O)C1CCC(F)(F)CC1,train,5,0,1,178844 +pos,POS-C032074,NC(=O)c1cccc2c1CCCN2C(=O)c1cccc2cccnc12,train,8,0,1,276633 +pos,POS-C032075,NC(=O)c1cccc2cn(-c3ccc(Br)cc3)nc12,train,5,0,1,55050 +pos,POS-C032076,NC(=O)c1cccc2cn(-c3ccc(C4CCCNC4)cc3)nc12,train,5,0,1,253633 +pos,POS-C032077,NC(=O)c1cccc2cn(-c3ccc([C@@H]4CCCNC4)cc3)nc12,train,40,0,1,253576 +pos,POS-C032078,NC(=O)c1cccc2cn(-c3ccc([C@H]4CCCNC4)cc3)nc12,train,7,0,1,253584 +pos,POS-C032079,NC(=O)c1cccc2nc3ccccc3nc12,train,5,0,1,54923 +pos,POS-C032083,NC(=O)c1ccccc1NC(=O)c1ccccc1CCc1ccccc1,train,5,0,1,331387 +pos,POS-C032085,NC(=O)c1ccccc1Oc1ccc(NC(=O)NC(CCO)C2CCOCC2)cc1,train,5,0,1,546176 +pos,POS-C032086,NC(=O)c1cccnc1,train,10,0,1,557573 +pos,POS-C032087,NC(=O)c1cccnc1N1CCN(C(=O)C2CCNC(=O)C2)CC1,train,5,0,1,146773 +pos,POS-C032088,NC(=O)c1ccn(-c2ccc(NC(=O)C3CC4CCC3O4)cc2)n1,train,5,0,1,172456 +pos,POS-C032089,NC(=O)c1ccn(-c2cnc(NCC3(c4ncccc4F)CC(F)C3)nc2)c1,train,16,0,1,478413 +pos,POS-C032090,NC(=O)c1cn(CC(=O)N2CCCC2c2ccc(F)cc2)c2ccccc12,train,5,0,1,308146 +pos,POS-C032091,NC(=O)c1cn(Cc2c(F)cccc2F)nn1,train,5,0,1,7823 +pos,POS-C032092,NC(=O)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12,train,8,0,1,28015 +pos,POS-C032096,NC(=O)c1cnc(NCCc2ccc(O)c(Cl)c2)nc1NCc1ccccc1,train,5,0,1,281505 +pos,POS-C032097,NC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cccc(-n2nccn2)c1,train,5,0,1,263218 +pos,POS-C032098,NC(=O)c1cnc2[nH]ccc2c1NC1[C@@H]2CC3C[C@H]1CC(O)(C3)C2,train,11,0,1,225389 +pos,POS-C032099,NC(=O)c1cnccc1N1CCC(c2ccccc2)CC1,train,5,0,1,175199 +pos,POS-C032100,NC(=O)c1cnccc1N1CCC(c2nc3cc(C(F)(F)F)ccc3s2)CC1,train,6,0,1,243290 +pos,POS-C032102,NC(=O)c1cnccc1N1CCC(c2nnc3n2CCC3)CC1,train,8,0,1,463235 +pos,POS-C032103,NC(=O)c1cnn2c(C(=O)N3C4C=C(c5ccccc5)CC3CC4)ccnc12,train,8,0,1,307501 +pos,POS-C032104,NC(=O)c1csc(C(=O)N2CCCC2CCc2ccccc2)c1,train,8,0,1,217074 +pos,POS-C032105,NC(=O)c1n[nH]c([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1O,train,5,0,1,441863 +pos,POS-C032107,NC(=O)c1nc(-c2ccccc2)oc1Oc1ccccc1,train,5,0,1,460859 +pos,POS-C032108,NC(=O)c1nc(Nc2ccccc2)sc1NC(=O)C1CCCCC1,train,5,0,1,524907 +pos,POS-C032109,NC(=O)c1nccnc1C(=O)Nc1cccc(-c2ncco2)c1,train,5,0,1,82924 +pos,POS-C032110,NC(=O)c1nccnc1N1CCC(CC(=O)N2CCCC2)CC1,train,8,0,1,151510 +pos,POS-C032111,NC(=O)c1ncn(C2CCN(C(=O)C3(c4ccccc4)CC3)CC2)c1N,train,5,0,1,535238 +pos,POS-C032112,NC(=O)c1ncn([C@@H]2O[C@H](CNCc3ccccc3)[C@@H](O)[C@H]2O)c1N,train,5,0,1,146854 +pos,POS-C032113,NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1N,train,10,0,1,442575 +pos,POS-C032114,NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1,train,5,0,1,435868 +pos,POS-C032117,NC(=O)c1noc([C@H](CCCC2CCCCC2)CC(=O)NO)n1,train,5,0,1,460458 +pos,POS-C032119,NC(=O)c1sc(-c2ccsc2)cc1N,train,5,0,1,445845 +pos,POS-C032121,NC(=O)c1sc2nsc(SCc3ccc(Cl)cc3)c2c1N,train,3,0,1,35898 +pos,POS-C032122,NC(=S)N/N=C(/c1ccc(C(F)(F)F)cc1)c1ccccn1,train,10,0,1,56431 +pos,POS-C032123,NC(=S)Nn1c(CCC(=O)O)ccc1-c1ccc(Br)cc1,train,5,0,1,60105 +pos,POS-C032124,NC(=S)c1ccncc1,train,5,0,1,429920 +pos,POS-C032125,NC(=S)c1cn(Cc2ccc(Cl)cc2)c2ccccc12,train,5,0,1,118710 +pos,POS-C032126,NC(C(=O)N1CCCc2ccccc2C1)c1ccccc1,train,5,0,1,216992 +pos,POS-C032129,NC(C(=O)O)C(O)c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1,train,8,0,1,353025 +pos,POS-C032130,NC(C(=O)O)C12CC3CC(CC(C3)C1)C2,train,8,0,1,32289 +pos,POS-C032131,NC(C(=O)O)C1CCCC1,train,8,0,1,501198 +pos,POS-C032132,NC(C(=O)O)c1cc(O)cc(O)c1,train,5,0,1,439257 +pos,POS-C032133,NC(C(=O)O)c1ccc(C(F)(F)F)cc1,train,8,0,1,559920 +pos,POS-C032135,NC(C(=O)O)c1ccc(Cl)cc1,train,5,0,1,438253 +pos,POS-C032137,NC(CC(=O)O)c1cccc(F)c1,train,8,0,1,439432 +pos,POS-C032138,NC(CC(F)F)C(=O)Nc1ccc(C2CC(=O)NC(=O)N2)cc1,train,5,0,1,65677 +pos,POS-C032140,NC(CCC(=O)O)C(=O)O,train,5,0,1,427940 +pos,POS-C032142,NC(CCl)=NCCC[C@H](NC(=O)c1ccc(-c2ccccc2)cc1)c1nc2ccccc2[nH]1,train,5,0,1,384813 +pos,POS-C032143,NC(CNC(=O)CC(c1ccccc1)C(F)(F)F)c1ccccc1,train,8,0,1,529521 +pos,POS-C032144,NC(CNC(=O)COc1ccc(Cl)c2ccccc12)C1CC1,train,8,0,1,173970 +pos,POS-C032146,NC(CNC(=O)c1cc2ccc(O)cc2oc1=O)C(=O)O,train,8,0,1,38762 +pos,POS-C032147,NC(CNC(=O)c1ccc(-c2ccc3c(c2)OCCO3)s1)C1CC1,train,8,0,1,217564 +pos,POS-C032148,NC(CNC(=O)c1cccn2cc(C(F)(F)F)nc12)C1CC1,train,8,0,1,63470 +pos,POS-C032149,NC(CNC(=O)c1cccnc1Oc1ccc(Br)cc1)C1CC1,train,5,0,1,169804 +pos,POS-C032150,NC(CNc1ccnc2cc(Cl)ccc12)C1CC1,train,8,0,1,65220 +pos,POS-C032151,NC(CO)(CO)CO,train,20,0,1,424595 +pos,POS-C032152,NC(CO)C(=O)NNCc1ccc(O)c(O)c1O,train,10,0,1,5001 +pos,POS-C032153,NC(COP(=O)(O)O)C(=O)O,train,5,0,1,419413 +pos,POS-C032154,NC(Cc1[nH]nc2ccccc12)C(=O)NCc1cccc2c1CCCN2,train,8,0,1,290158 +pos,POS-C032155,NC(Cc1c(F)cccc1Cl)C(=O)O,train,5,0,1,446014 +pos,POS-C032156,NC(Cc1c[nH]c2cc(F)ccc12)C(=O)O,train,5,0,1,11526 +pos,POS-C032158,NC(Cc1ccc(Cl)cc1)C(=O)O,train,13,0,1,439339 +pos,POS-C032160,NC(Cc1ccc(O)c(O)c1)C(=O)O,train,5,0,1,440731 +pos,POS-C032164,NC(N)=N/N=C/c1cccc(Cl)c1Cl,train,5,0,1,558878 +pos,POS-C032165,NC(N)=NC(=O)Cc1c(Cl)cccc1Cl,train,13,0,1,445991 +pos,POS-C032166,NC(N)=NC(=O)c1nc(Cl)c(N)nc1N,train,29,0,1,430310 +pos,POS-C032167,NC(N)=NC(=O)c1nc(Cl)c(N2CCCCCC2)nc1N,train,21,0,1,31159 +pos,POS-C032169,NC(N)=NC(N)=Nc1ccccc1,train,5,0,1,435417 +pos,POS-C032170,NC(N)=NCC(=O)O,train,5,0,1,419392 +pos,POS-C032171,NC(N)=NCCCC(=O)O,train,8,0,1,426847 +pos,POS-C032172,NC(N)=NCCCC(N)C(=O)O,train,5,0,1,557519 +pos,POS-C032173,NC(N)=NCCCCC(=O)Nc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(=O)O)cc1,train,7,0,1,388784 +pos,POS-C032175,NC(N)=NCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)O,train,4,0,1,407252 +pos,POS-C032179,NC(N)=NCCC[C@H](NC(=O)C1CCCC1)C(=O)COc1c(F)c(F)cc(F)c1F,train,8,0,1,535500 +pos,POS-C032181,NC(N)=NCCC[C@H](NC(=O)COCC(c1ccccc1)c1ccccc1)C(=O)O,train,8,0,1,343487 +pos,POS-C032182,NC(N)=NCCC[C@H](NC(=O)OCc1ccccc1)C(=O)O,train,8,0,1,75966 +pos,POS-C032183,NC(N)=NCCC[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)Nc1ccc2ccccc2c1,train,5,0,1,380222 +pos,POS-C032184,NC(N)=NCCC[C@H](NC(=O)[C@@H]1CCCCN1C(=O)[C@H](N)Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1,train,5,0,1,395969 +pos,POS-C032186,NC(N)=NCCC[C@H](NC(=O)c1ccccc1)C(=O)O,train,5,0,1,49456 +pos,POS-C032190,NC(N)=NOCC[C@H](N)C(=O)O,train,5,0,1,500632 +pos,POS-C032192,NC(N)=N[C@@H](CC(=O)O)C(=O)O,train,5,0,1,557284 +pos,POS-C032196,NC/C(=C/F)CCc1ccc(F)cc1,train,15,0,1,14185 +pos,POS-C032197,NC1(C(=O)N[C@@H](CCO)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1,train,5,0,1,542719 +pos,POS-C032200,NC1(C(=O)O)CC(c2ccccc2)C1,train,8,0,1,14650 +pos,POS-C032203,NC1(C(=O)O)CCCC1,train,8,0,1,500853 +pos,POS-C032204,NC1(C(=O)O)CCCCC1,train,5,0,1,501222 +pos,POS-C032205,NC1(C(=O)O)CCCCCC1,train,5,0,1,501941 +pos,POS-C032206,NC1(C(=O)O)CCCCc2ccccc21,train,5,0,1,28216 +pos,POS-C032208,NC1(C(=O)O)CCc2ccccc2C1,train,5,0,1,14584 +pos,POS-C032209,NC1(C(=O)O)CN2CCC1CC2,train,8,0,1,436078 +pos,POS-C032210,NC1(C(=O)O)Cc2ccccc2C1,train,5,0,1,1687 +pos,POS-C032211,NC1(CNC(=O)c2ccc(OCc3ccccc3)cc2)CCC1,train,8,0,1,258789 +pos,POS-C032213,NC1(c2noc(-c3csc(-c4ccc5c(c4)OCO5)n3)n2)CCCC1,train,8,0,1,165274 +pos,POS-C032215,NC12CCCC(NC(=O)OCc3ccccc3)(CC1)C2,train,8,0,1,463906 +pos,POS-C032216,NC1=C(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)CN1CCS(=O)(=O)N1CCSCC1,train,6,0,1,255013 +pos,POS-C032217,NC1=C(c2nc(=O)c3ccccc3[nH]2)C(=O)CN1c1ccc(Cl)cc1,train,5,0,1,198862 +pos,POS-C032218,NC1=NC(=O)/C(=C/c2ccc(O)cc2)S1,train,5,0,1,8345 +pos,POS-C032219,NC1=NC(=O)C2C(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)=CN=C2N1,train,10,0,1,539095 +pos,POS-C032221,NC1=NC(=O)[C@@H](Cc2c[nH]c3ccccc23)O1,train,5,0,1,22678 +pos,POS-C032222,NC1=NC(c2cn[nH]c2-c2ccccc2)n2c(nc3ccccc32)N1,train,16,0,2,202572 +pos,POS-C032223,NC1=NCC2c3ccccc3Cc3ccccc3N12,train,24,0,1,123847 +pos,POS-C032224,NC1=N[C@@](c2cccc(-c3cncnc3)c2)(c2ccnc(C(F)F)c2)c2cccc(F)c21,train,4,0,1,548415 +pos,POS-C032225,NC1=N[C@@]2(c3cc(NC(=O)c4ccc(F)cn4)ccc3F)COC[C@H]2CS1,train,8,0,1,203532 +pos,POS-C032226,NC1=N[C@H]2[C@H](CS[C@H]2CCCCC(=O)O)N1,train,5,0,1,5529 +pos,POS-C032227,NC1C2CCCC2C1OCc1ccccc1,train,5,0,1,74533 +pos,POS-C032228,NC1CC2CC(C(=O)NCc3[nH]ncc3Br)CC12,train,5,0,1,30024 +pos,POS-C032229,NC1CC2CCC(C1)N2Cc1ccccc1,train,8,0,1,75259 +pos,POS-C032230,NC1CCC(C(=O)N2CCC(Oc3ccccc3)CC2)CC1,train,5,0,1,234699 +pos,POS-C032231,NC1CCC(NC(=O)c2cnn3ccccc23)CC1,train,5,0,1,72002 +pos,POS-C032232,NC1CCC(N[C@@H]2C[C@H]2c2ccccc2)CC1,train,5,0,1,109989 +pos,POS-C032233,NC1CCC(Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC1,train,5,0,1,354326 +pos,POS-C032237,NC1CCCC(C(=O)Nc2ccc3nc(N4CCOCC4)sc3c2)C1,train,5,0,1,231505 +pos,POS-C032238,NC1CCCC1CNC(=O)NCC(CO)c1ccc(Cl)cc1,train,8,0,1,152287 +pos,POS-C032239,NC1CCCCC1CCC(=O)O,train,8,0,1,443322 +pos,POS-C032240,NC1CCCN(C(=O)C2CCC2)C1,train,5,0,1,503279 +pos,POS-C032243,NC1CCN(c2ccc(C(=O)O)cc2)CC1,train,9,0,1,29152 +pos,POS-C032244,NC1CCN(c2cccc(Cl)n2)CC1,train,5,0,1,4236 +pos,POS-C032246,NC1CCN(c2cnc(-c3ccccc3)c(-c3ccccc3)n2)CC1,train,8,0,1,313421 +pos,POS-C032248,NC1CCSC1=O,train,5,0,1,424825 +pos,POS-C032249,NC1CCc2nnc(-c3ccccc3F)n2C1,train,8,0,1,25351 +pos,POS-C032250,NC1CN(c2nc3ccccc3[nH]2)C1,train,8,0,1,502768 +pos,POS-C032251,NC1N=C(c2ccccc2)c2cccc(F)c2NC1=O,train,10,0,1,83695 +pos,POS-C032253,NC1[C@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)C[C@@H]12,train,8,0,1,274564 +pos,POS-C032254,NCC(=O)CCC(=O)O,train,5,0,1,427890 +pos,POS-C032256,NCC(=O)N1CCC[C@H]1C(=O)Nc1ccc([N+](=O)[O-])cc1,train,5,0,1,46131 +pos,POS-C032257,NCC(=O)N1CCC[C@H]1C(=O)O,train,5,0,1,431731 +pos,POS-C032258,NCC(=O)N1C[C@H](NC(=O)c2ccccc2)C[C@H]1C(=O)O,train,8,0,1,510324 +pos,POS-C032259,NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)O,train,4,0,1,502550 +pos,POS-C032262,NCC(=O)N[C@@H](CCC(N)=O)C(=O)O,train,5,0,1,558112 +pos,POS-C032263,NCC(=O)Nc1ccc(C(N)=O)cc1,train,5,0,1,440144 +pos,POS-C032266,NCC(O)c1ccccc1,train,5,0,1,435442 +pos,POS-C032267,NCC(c1ccc(O)cc1)C1(O)CCCCC1,train,8,0,1,77499 +pos,POS-C032271,NCC1CC(=O)N(Cc2ccccc2)C1,train,5,0,1,450479 +pos,POS-C032272,NCC1CCC(C(=O)O)CC1,train,5,0,1,502051 +pos,POS-C032273,NCC1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1,train,8,0,1,484238 +pos,POS-C032274,NCC1CCCC1NC(=O)c1cc2ccccc2o1,train,5,0,1,99078 +pos,POS-C032275,NCC1CCCN1C(=O)c1ccc(Br)cc1F,train,5,0,1,505653 +pos,POS-C032276,NCC1CCCn2ncc(C(=O)N(Cc3ccccc3C(F)(F)F)C3CC3)c21,train,5,0,1,483586 +pos,POS-C032277,NCC1CCN(C(=O)c2ccc(Br)cc2)C1,train,5,0,1,27223 +pos,POS-C032278,NCC1CCN(CC(=O)Nc2cc(Cl)ccc2Cl)C1,train,5,0,1,507964 +pos,POS-C032279,NCC1CCN(c2cnc(-c3ccccc3)c(-c3ccccc3)n2)CC1,train,7,0,1,337959 +pos,POS-C032280,NCC1CCN(c2nccc(-c3ccc4ccccc4c3)n2)CC1,train,8,0,1,287445 +pos,POS-C032282,NCC1CN(S(=O)(=O)c2cccc3c(Cl)ccnc23)C2(CCC2)C1,train,8,0,1,178491 +pos,POS-C032283,NCCC(NC(=O)c1n[nH]c2c1CNCC2)C(F)(F)F,train,5,0,1,17224 +pos,POS-C032285,NCCC1CCN(C(=O)Nc2cccc(F)c2)CC1,train,8,0,1,511036 +pos,POS-C032286,NCCC1CN(c2ncnc3[nH]ncc23)c2ccccc21,train,8,0,1,94393 +pos,POS-C032288,NCCCCC(N)C(=O)O,train,5,0,1,557470 +pos,POS-C032289,NCCCCCC(=O)O,train,5,0,1,429053 +pos,POS-C032291,NCCCCCCCC(=O)O,train,5,0,1,436487 +pos,POS-C032292,NCCCCCCNS(=O)(=O)c1cccc2c(Cl)cccc12,train,5,0,1,144771 +pos,POS-C032293,NCCCCCc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O,train,8,0,1,228258 +pos,POS-C032294,NCCCCN(Cc1nc2ccccc2[nH]1)[C@H]1CCCc2cccnc21,train,8,0,1,323367 +pos,POS-C032295,NCCCCNCCCN,train,5,0,1,501348 +pos,POS-C032296,NCCCC[C@@H](N)C(=O)O,train,8,0,1,557480 +pos,POS-C032297,NCCCC[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](c2ccccc2)NC(=O)[C@@H]2C[C@@H](OC(=O)NCCN)CN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(OCc3ccccc3)cc2)NC1=O,train,4,0,1,426488 +pos,POS-C032298,NCCCC[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O,train,4,0,1,396612 +pos,POS-C032299,NCCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O,train,8,0,1,396599 +pos,POS-C032300,NCCCC[C@H](N)C(=O)O,train,20,0,1,557460 +pos,POS-C032301,NCCCC[C@H](NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)/C=C/c1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O,train,5,0,1,419616 +pos,POS-C032303,NCCCC[C@H](NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)O,train,5,0,1,34194 +pos,POS-C032306,NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O,train,4,0,1,422964 +pos,POS-C032307,NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](NC(=O)CNC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O,train,3,0,1,425447 +pos,POS-C032308,NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCCN)C(=O)O,train,5,0,1,361022 +pos,POS-C032309,NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O,train,13,0,1,326477 +pos,POS-C032311,NCCCNCCCCNCCCN,train,5,0,1,6169 +pos,POS-C032313,NCCCNCCS,train,5,0,1,427034 +pos,POS-C032314,NCCCNCCSP(=O)(O)O,train,8,0,1,427043 +pos,POS-C032315,NCCCOc1cc2ccccc2cc1C(=O)NCCOc1cc2ccccc2cc1C(=O)Nc1ccc(Cl)cc1O,train,8,0,1,412318 +pos,POS-C032317,NCCC[C@@H](N)C(=O)O,train,5,0,1,426951 +pos,POS-C032318,NCCC[C@H](N)C(=O)O,train,10,0,1,426956 +pos,POS-C032320,NCCN(Cc1ccccc1)C(=O)C1Cc2ccccc21,train,8,0,1,216984 +pos,POS-C032324,NCCNC(=O)NCC1(N)C2CC3CC(C2)CC1C3,train,5,0,1,511892 +pos,POS-C032325,NCCNC(=O)c1ccc(Cl)cn1,train,5,0,1,434781 +pos,POS-C032326,NCCNC(=O)c1ncsc1-c1cccc(F)c1,train,5,0,1,505403 +pos,POS-C032328,NCCNS(=O)(=O)c1cccc2c(Cl)cccc12,train,8,0,1,25034 +pos,POS-C032329,NCCNc1ccc(NCCN)c2c1C(=O)c1ccncc1C2=O,train,13,0,1,177223 +pos,POS-C032333,NCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21,train,8,0,1,477468 +pos,POS-C032334,NCCOc1ccc(Cl)cc1C(=O)Nc1ccc([N+](=O)[O-])cc1Cl,train,5,0,1,85079 +pos,POS-C032335,NCCOc1ccc(NC(=O)C2CCC(=O)NC2)cc1,train,5,0,1,73652 +pos,POS-C032339,NCCSSc1ccccn1,train,5,0,1,501158 +pos,POS-C032340,NCC[C@@H](O)c1cccc(OCC2CCCCC2)c1,train,10,0,1,153940 +pos,POS-C032341,NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O,train,5,0,1,347419 +pos,POS-C032344,NCCc1c[nH]c2ccccc12,train,5,0,1,2572 +pos,POS-C032345,NCCc1cc(O)c(O)c(O)c1,train,5,0,1,435718 +pos,POS-C032346,NCCc1ccc(C(=O)NC[C@]23CNC[C@@]2(C(F)(F)F)C3)cc1,train,8,0,1,518941 +pos,POS-C032347,NCCc1ccc(O)cc1,train,10,0,1,435427 +pos,POS-C032348,NCCc1ccc(S(=O)(=O)F)cc1,train,5,0,1,434819 +pos,POS-C032349,NCCc1cccc(O)c1,train,5,0,1,435422 +pos,POS-C032350,NCCc1ccccc1,train,10,0,1,435276 +pos,POS-C032352,NCCc1nc(C(=O)N2CCNC(=O)C2)cs1,train,5,0,1,4617 +pos,POS-C032355,NC[C@@H](C(=O)Nc1ccc2cnccc2c1)c1ccc(CO)cc1,train,8,0,1,249128 +pos,POS-C032356,NC[C@@H](O)CNc1ccc(N2CCOCC2=O)cc1,train,13,0,1,50299 +pos,POS-C032357,NC[C@@H]1CN(Cc2csc(-c3ccc(C(N)=O)cc3)n2)C[C@H]1c1ccccc1,train,8,0,1,545477 +pos,POS-C032359,NC[C@H](O)CNc1ccc(N2CCOCC2=O)cc1,train,8,0,1,50307 +pos,POS-C032360,NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1,train,16,0,1,71265 +pos,POS-C032362,NC[C@H]1OB(O)c2c(OCCCO)cccc21,train,5,0,1,17035 +pos,POS-C032363,NC[C@H]1OB(O)c2c(OCCO)ccc(Cl)c21,train,5,0,1,3068 +pos,POS-C032364,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1O,train,5,0,1,477490 +pos,POS-C032365,NC[C@H]1O[C@H](O[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1O,train,5,0,1,197964 +pos,POS-C032368,NCc1cc(Oc2cccc(C(=O)N3C[C@@H](O)[C@H](F)C3)c2)nc(C(F)(F)F)c1,train,5,0,1,206322 +pos,POS-C032369,NCc1ccc(-c2cc3c(c(S(=O)(=O)Nc4ccsc4C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)c2)OCC3)cc1,train,3,0,1,551436 +pos,POS-C032370,NCc1ccc(-c2cccc(C(=O)O)c2)cc1,train,5,0,1,59867 +pos,POS-C032371,NCc1ccc(-c2noc(C3CC4CCC3O4)n2)cc1,train,5,0,1,96203 +pos,POS-C032372,NCc1ccc(-c2noc(C3CCCN3S(=O)(=O)c3cccs3)n2)cc1,train,5,0,1,172666 +pos,POS-C032373,NCc1ccc(C(=O)O)cc1,train,10,0,1,438877 +pos,POS-C032375,NCc1ccc(OCCCc2sc(-c3ccc4c(c3)/C(=N/Nc3nc5ccccc5s3)CCC4)nc2C(=O)O)cc1,train,4,0,1,408545 +pos,POS-C032376,NCc1ccc(S(N)(=O)=O)cc1,train,20,0,1,501128 +pos,POS-C032377,NCc1ccc2c(c1)nc(CN1C(=O)C3(CC3)c3ccc(F)cc31)n2CCCC(F)(F)F,train,5,0,1,546957 +pos,POS-C032378,NCc1ccc2nc(C(=O)N3CCCC3c3ccc(F)cc3)cn2c1,train,8,0,1,248828 +pos,POS-C032380,NCc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O,train,8,0,1,59603 +pos,POS-C032381,NCc1ccccc1CC(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3CC(=O)O)CS[C@H]12,train,13,0,1,482989 +pos,POS-C032382,NCc1ccccc1CC(=O)O,train,5,0,1,440346 +pos,POS-C032383,NCc1ccccc1O,train,5,0,1,434453 +pos,POS-C032385,NCc1cn(CC(=O)NCC2CCCCC2)nn1,train,5,0,1,33113 +pos,POS-C032386,NCc1nnc(N2CCCCC2)o1,train,5,0,1,436132 +pos,POS-C032388,NNC(=O)COc1ccc(Br)cc1-c1ccnn1-c1ccccc1,train,8,0,1,160988 +pos,POS-C032389,NNC(=O)CSc1ccccc1[N+](=O)[O-],train,5,0,1,558935 +pos,POS-C032390,NNC(=O)CSc1nc2scc(-c3ccccc3)c2c(=O)n1-c1ccccc1,train,8,0,1,537266 +pos,POS-C032391,NNC(=O)c1ccc(COc2ccccc2Br)o1,train,8,0,1,448997 +pos,POS-C032392,NNC(=O)c1ccncc1,train,10,0,1,430105 +pos,POS-C032393,NNC(=O)c1nn(Cc2ccc(Cl)cc2Cl)c2ccccc12,train,5,0,1,455965 +pos,POS-C032395,NS(=O)(=O)C1CCCN(C(=O)OCc2ccccc2)C1,train,5,0,1,49058 +pos,POS-C032396,NS(=O)(=O)C1CCN(C(=O)c2ccc(C(=O)NC3CC3)cc2)C1,train,5,0,1,103437 +pos,POS-C032397,NS(=O)(=O)CC1CCCN(C(=O)c2cc3ccccc3[nH]2)C1,train,5,0,1,459196 +pos,POS-C032398,NS(=O)(=O)CC1CCCN(C(=O)c2cc3nc[nH]c3cc2F)C1,train,8,0,1,68561 +pos,POS-C032399,NS(=O)(=O)CC1CCCN(c2nc(C3CC3)ns2)C1,train,5,0,1,18515 +pos,POS-C032400,NS(=O)(=O)CC1CCCN1C(=O)NC1C2Cc3ccccc3C21,train,5,0,1,145705 +pos,POS-C032401,NS(=O)(=O)CCc1cn(-c2cccc3c2CCCC3)nn1,train,8,0,1,72118 +pos,POS-C032402,NS(=O)(=O)CCc1cn(-c2ccccc2C(F)(F)F)nn1,train,8,0,1,11438 +pos,POS-C032404,NS(=O)(=O)Cc1ccc(C(=O)Nc2cc(-c3cc(F)cc(F)c3)[nH]n2)cc1,train,8,0,1,521904 +pos,POS-C032406,NS(=O)(=O)N1CCC(C(=O)NC2CCC(CO)CC2)CC1,train,5,0,1,53837 +pos,POS-C032407,NS(=O)(=O)N1CCC(C(=O)NCc2cccc3ccccc23)CC1,train,5,0,1,183638 +pos,POS-C032408,NS(=O)(=O)N1CCCN(C(=O)c2ccc(Cl)cc2)CC1,train,5,0,1,28923 +pos,POS-C032409,NS(=O)(=O)NCC1CCCN(c2nc3ccccc3s2)C1,train,5,0,1,49354 +pos,POS-C032413,NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2ccn(Cc3cccc(Br)c3)n2)C[C@@H]1O,train,5,0,1,487223 +pos,POS-C032415,NS(=O)(=O)c1cc(C(=O)N2CCCCC2Cc2ccc(F)cc2)ccc1F,train,8,0,1,479432 +pos,POS-C032416,NS(=O)(=O)c1cc(C(=O)OCCNC(=O)c2ccccc2)c(Cl)cc1Cl,train,5,0,1,461410 +pos,POS-C032417,NS(=O)(=O)c1cc2c(cc1Cl)NC(CSCc1ccccc1)=NS2(=O)=O,train,8,0,1,86933 +pos,POS-C032418,NS(=O)(=O)c1ccc(-n2nc(CCCNC(=O)Nc3ccc(C(F)(F)F)cc3)cc2-c2ccccc2)cc1,train,5,0,1,495662 +pos,POS-C032420,NS(=O)(=O)c1ccc(CCNC(=O)c2ccnc(C(=O)O)c2)cc1,train,8,0,1,90964 +pos,POS-C032421,NS(=O)(=O)c1ccc(CCNCC#Cc2ccccc2)cc1,train,8,0,1,523690 +pos,POS-C032422,NS(=O)(=O)c1ccc(CCNCc2ccc(F)cc2)cc1,train,5,0,1,95698 +pos,POS-C032423,NS(=O)(=O)c1ccc(CNC(=O)c2ccccc2-c2ncc(-c3ccccc3)o2)s1,train,7,0,1,304364 +pos,POS-C032425,NS(=O)(=O)c1ccc(Cc2c(-c3cccc(-c4ccccc4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1,train,4,0,1,405303 +pos,POS-C032426,NS(=O)(=O)c1ccc(N2CCC(CO)CC2)cc1,train,5,0,1,31359 +pos,POS-C032427,NS(=O)(=O)c1ccc(N2CCCC(OCC(F)(F)F)C2)c(C(=O)O)c1,train,5,0,1,510222 +pos,POS-C032428,NS(=O)(=O)c1ccc(NC(=O)CSc2nnc3ccc4ccccc4n23)cc1,train,5,0,1,202492 +pos,POS-C032429,NS(=O)(=O)c1ccc(NC(=S)N2CCN(C/C=C/c3ccccc3)CC2)cc1,train,5,0,1,293228 +pos,POS-C032433,NS(=O)(=O)c1ccc(Nc2cc(=O)oc3ccccc23)cc1,train,8,0,1,84166 +pos,POS-C032434,NS(=O)(=O)c1ccc(Nc2nc(-c3cccc(-c4ccccc4)c3)c3[nH]cnc3n2)cc1,train,8,0,1,348293 +pos,POS-C032435,NS(=O)(=O)c1cccc(CNC(=O)NCc2cn(Cc3ccccc3)nc2-c2ccccc2)c1,train,5,0,1,376868 +pos,POS-C032436,NS(=O)(=O)c1cccc(NC(=O)C2C3Cc4c(Br)cccc4C32)c1,train,5,0,1,160939 +pos,POS-C032437,NS(=O)(=O)c1ccccc1CNC(=O)C(O)C1CCCCC1,train,5,0,1,110607 +pos,POS-C032439,NS(=O)(=O)c1cccnc1Nc1cccc(Cl)c1Cl,train,5,0,1,20419 +pos,POS-C032441,NS(=O)(=O)c1cnccc1Nc1ccc(Cl)c(Cl)c1,train,8,0,1,20429 +pos,POS-C032442,NS(=O)(=O)c1cnccc1Nc1cccc(Br)c1,train,8,0,1,10054 +pos,POS-C032443,N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CS[C@H]12)c1ccccc1,train,5,0,1,86920 +pos,POS-C032445,N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO,train,20,0,1,429187 +pos,POS-C032446,N[C@@H](CC(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)C(=O)N1Cc2ccccc2C1,train,5,0,1,402436 +pos,POS-C032447,N[C@@H](CC(=O)N1CCc2c(nc(C(F)(F)F)nc2C(F)(F)F)C1)CN1CC(F)(F)CCC1=O,train,5,0,1,213037 +pos,POS-C032448,N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F,train,34,0,1,123393 +pos,POS-C032449,N[C@@H](CC(=O)NCC(=O)NC1CC1)Cc1cc(F)c(F)cc1F,train,8,0,1,98651 +pos,POS-C032450,N[C@@H](CC(=O)Nc1ccc(Oc2cc(F)c(F)cc2Br)cc1)C(=O)O,train,5,0,1,118226 +pos,POS-C032451,N[C@@H](CC(=O)O)C(=O)O,train,20,0,1,424796 +pos,POS-C032452,N[C@@H](CC(=O)O)Cn1nnc(-c2ccc(Oc3ncc(Cl)cc3F)cc2)n1,train,5,0,1,119926 +pos,POS-C032454,N[C@@H](CC(=O)OCc1ccccc1)C(=O)O,train,5,0,1,15155 +pos,POS-C032455,N[C@@H](CCC(=O)NCC(=O)O)C(=O)O,train,5,0,1,431746 +pos,POS-C032456,N[C@@H](CCC(=O)N[C@@H](CSCc1ccc(Br)cc1)C(=O)NCC(=O)OC1CCCC1)C(=O)OC1CCCC1,train,5,0,1,396245 +pos,POS-C032457,N[C@@H](CCC(=O)N[C@@H](CSCc1ccc(O)cc1)C(=O)NCC(=O)O)C(=O)O,train,8,0,1,190678 +pos,POS-C032458,N[C@@H](CCC(=O)N[C@@H](CSCc1ccccc1)C(=O)N[C@@H](C(=O)O)c1ccccc1)C(=O)O,train,8,0,1,357022 +pos,POS-C032460,N[C@@H](CCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)O,train,5,0,1,71854 +pos,POS-C032461,N[C@@H](CCC(=O)Nc1ccc([N+](=O)[O-])c(C(=O)O)c1)C(=O)O,train,5,0,1,25612 +pos,POS-C032462,N[C@@H](CCC(=O)Nc1ccc([N+](=O)[O-])cc1)C(=O)O,train,8,0,1,504482 +pos,POS-C032463,N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,train,5,0,1,139507 +pos,POS-C032464,N[C@@H](CCC(=O)O)C(=O)O,train,19,0,1,427916 +pos,POS-C032466,N[C@@H](CCCCNC(=O)OCc1ccc([N+](=O)[O-])cc1)C(=O)N1CCCC1,train,8,0,1,235471 +pos,POS-C032467,N[C@@H](CCCCNCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O,train,5,0,1,33969 +pos,POS-C032468,N[C@@H](CCNCc1ccc(Cl)cc1)C(=O)N1CCCCC1,train,8,0,1,152249 +pos,POS-C032472,N[C@@H](CNC(=O)C(=O)O)C(=O)O,train,15,0,1,427808 +pos,POS-C032473,N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O,train,5,0,1,442564 +pos,POS-C032474,N[C@@H](CS)C(=O)O,train,10,0,1,555927 +pos,POS-C032476,N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O,train,10,0,1,13468 +pos,POS-C032478,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1,train,8,0,1,209894 +pos,POS-C032481,N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O,train,7,0,1,82775 +pos,POS-C032482,N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O,train,24,0,1,512189 +pos,POS-C032487,N[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O,train,5,0,1,439589 +pos,POS-C032488,N[C@@H](Cc1ccc(O)cc1)C(=O)O,train,5,0,1,440633 +pos,POS-C032489,N[C@@H](Cc1ccc(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O,train,8,0,1,456226 +pos,POS-C032490,N[C@@H](Cc1ccc2ccccc2c1)C(=O)O,train,5,0,1,40737 +pos,POS-C032493,N[C@@H](Cc1ccccc1)C(=O)N1C/C(=C/c2ccc(Cl)c(Cl)c2)C(=O)/C(=C\c2ccc(Cl)c(Cl)c2)C1,train,8,0,1,397426 +pos,POS-C032494,N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O,train,5,0,1,217381 +pos,POS-C032495,N[C@@H](Cc1ccccc1)C(=O)O,train,10,0,1,440412 +pos,POS-C032496,N[C@@H](Cc1ccccc1)C(O)(c1ccccc1)c1ccccc1,train,5,0,1,541933 +pos,POS-C032497,N[C@@H](Cc1ccccc1)c1nccs1,train,5,0,1,13548 +pos,POS-C032499,N[C@@H](Cc1cnc[nH]1)C(=O)O,train,18,0,1,431005 +pos,POS-C032500,N[C@@H](Cn1cc(F)c(=O)[nH]c1=O)C(=O)O,train,5,0,1,433697 +pos,POS-C032501,N[C@@H]([C@H](O)[C@H](O)CO)[C@@H](O)C=O,train,5,0,1,429217 +pos,POS-C032502,N[C@@H](c1ccc2ccccc2c1)[C@@H](N)c1ccc2ccccc2c1,train,8,0,1,331350 +pos,POS-C032503,N[C@@H]1CCCC[C@H]1NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1,train,13,0,1,95649 +pos,POS-C032505,N[C@@H]1CCCN(c2c(Br)cnc3[nH]cc(NC(=O)C4CC4)c23)C1,train,10,0,1,141098 +pos,POS-C032507,N[C@@H]1CCN(C(=O)c2ccc(-c3cn[nH]c3)cc2)C1,train,5,0,1,66939 +pos,POS-C032508,N[C@@H]1CCN(S(=O)(=O)CC2CCCCC2)C1,train,8,0,1,19335 +pos,POS-C032509,N[C@@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21,train,10,0,1,122372 +pos,POS-C032510,N[C@@H]1CC[C@@H](c2cccc(F)c2F)CN(CC(F)(F)F)C1=O,train,13,0,2,63706 +pos,POS-C032511,N[C@@H]1CN(C(=O)C2CCOCC2)C[C@H]1c1ccccc1,train,8,0,1,463885 +pos,POS-C032512,N[C@@H]1CN(Cc2ccccc2)C[C@H]1c1ccc(F)cc1,train,5,0,1,174669 +pos,POS-C032513,N[C@@H]1CN(c2c(F)cc3c(=O)c(C(=O)O)cn([C@@H]4C[C@@H]4F)c3c2Cl)CC12CC2,train,16,0,1,244700 +pos,POS-C032514,N[C@@H]1C[C@H]1c1ccc(F)c(F)c1,train,10,0,2,446052 +pos,POS-C032515,N[C@@H]1C[C@H]1c1ccccc1,train,5,0,1,440134 +pos,POS-C032516,N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)[C@H](O)[C@H]2N)[C@@H](CO)O[C@H]1O,train,8,0,1,238410 +pos,POS-C032518,N[C@@H]1c2ccccc2C[C@H]1NC(=O)C1(c2cccnc2)CCCC1,train,5,0,1,289217 +pos,POS-C032519,N[C@@H]1c2ccccc2C[C@H]1NC(=O)Cn1cccn1,train,5,0,1,66948 +pos,POS-C032520,N[C@@H]1c2ccccc2C[C@H]1NC(=O)N1CCOCC1,train,5,0,1,73415 +pos,POS-C032521,N[C@@H]1c2ccccc2C[C@H]1NS(=O)(=O)C1CC1,train,5,0,1,29262 +pos,POS-C032525,N[C@H](C(=O)O)[C@H](O)c1ccc(O)c(O)c1,train,5,0,1,440783 +pos,POS-C032526,N[C@H](C(=O)O)[C@H](OCc1ccccc1)C(=O)O,train,5,0,1,15313 +pos,POS-C032527,N[C@H](C(=O)O)c1ccc(O)cc1,train,5,0,1,439190 +pos,POS-C032528,N[C@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO,train,10,0,1,429177 +pos,POS-C032530,N[C@H](CC(=O)O)c1c(F)cccc1F,train,8,0,1,446062 +pos,POS-C032531,N[C@H](CC(=O)O)c1ccc(F)cc1F,train,8,0,1,446075 +pos,POS-C032532,N[C@H](CC(=O)O)c1ccccc1,train,5,0,1,440374 +pos,POS-C032533,N[C@H](CC1CCCCC1)C(=O)O,train,5,0,1,443260 +pos,POS-C032535,N[C@H](CCC(=O)O)C(=O)O,train,5,0,1,427964 +pos,POS-C032536,N[C@H](CO)Cc1cnc[nH]1,train,8,0,1,428649 +pos,POS-C032537,N[C@H](Cc1c[nH]c2ccccc12)C(=O)N/N=C/c1ccc2nccnc2c1,train,5,0,1,278496 +pos,POS-C032538,N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCCC(O)C1,train,10,0,1,145306 +pos,POS-C032540,N[C@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O,train,6,0,1,82795 +pos,POS-C032541,N[C@H](Cc1ccc(O)cc1)C(=O)O,train,5,0,1,440628 +pos,POS-C032542,N[C@H](Cc1ccccc1)C(=O)O,train,5,0,1,440422 +pos,POS-C032543,N[C@H](c1cccc2ccccc12)[C@H](N)c1cccc2ccccc12,train,10,0,1,331345 +pos,POS-C032544,N[C@H](c1ccccc1)[C@H](NS(=O)(=O)C(F)(F)F)c1ccccc1,train,8,0,1,89769 +pos,POS-C032545,N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O,train,5,0,1,429164 +pos,POS-C032546,N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O,train,5,0,1,429237 +pos,POS-C032547,N[C@H]1CCCCNc2nc(ncc2C(=O)NCc2ccc(F)cc2)NCCCCCCNC1=O,train,5,0,1,371984 +pos,POS-C032549,N[C@H]1CCO[C@@H]1c1cncc(-c2cc(F)cc(F)c2)c1,train,8,0,1,87238 +pos,POS-C032551,N[C@H]1C[C@@H]1c1ccc(-c2cccc(O)c2)cc1,train,5,0,1,91472 +pos,POS-C032552,N[C@H]1C[C@H]2CC(C(=O)Nc3cnn(Cc4cccnc4)c3)C[C@H]21,train,8,0,1,184254 +pos,POS-C032554,N[C@]1(C(=O)O)CC[C@H](C(=O)O)C1,train,5,0,1,431659 +pos,POS-C032555,N[C@]12CC[C@H]1CN(C(=O)NCCC(F)(F)F)C2,train,5,0,1,447221 +pos,POS-C032556,Nc1[nH]c(=O)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,train,8,0,1,3623 +pos,POS-C032558,Nc1[nH]c(=O)ncc1F,train,13,0,1,500187 +pos,POS-C032563,Nc1[nH]ncc1-c1cc(Cl)ccc1Oc1cc(F)c(S(=O)(=O)Nc2cscn2)cc1Cl,train,5,0,1,198234 +pos,POS-C032564,Nc1c(-c2ccc(Br)cc2)nnn1-c1ccccc1,train,5,0,1,55941 +pos,POS-C032566,Nc1c(-c2ccc(Cl)cc2)cnn1-c1ccc(C(=O)O)cc1,train,13,0,1,116976 +pos,POS-C032567,Nc1c(-c2ccc(Cl)cc2Cl)nnn1-c1ccccc1,train,5,0,1,55172 +pos,POS-C032568,Nc1c(-c2ccc(F)cc2)nnn1-c1ccccc1F,train,8,0,1,55325 +pos,POS-C032569,Nc1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1,train,4,0,1,361987 +pos,POS-C032570,Nc1c(-c2ccccc2)nsc1C(=O)O,train,5,0,1,8317 +pos,POS-C032571,Nc1c(-c2nnnn2-c2ccc(F)cc2)cnc2ccccc12,train,8,0,1,116599 +pos,POS-C032572,Nc1c(Br)cc(Br)cc1CNC1CCC(O)CC1,train,17,0,1,48247 +pos,POS-C032574,Nc1c(C(=O)N2CCCC2)sc2nc(-c3ccccc3)ccc12,train,8,0,1,207821 +pos,POS-C032575,Nc1c(C(=O)N2CCCCC2)nnn1-c1cccc(Cl)c1,train,5,0,1,65424 +pos,POS-C032578,Nc1c(C(=O)NCCc2ccc(Cl)cc2)sc2nc(-c3ccncc3)ccc12,train,8,0,1,485636 +pos,POS-C032579,Nc1c(C(=O)NCc2ccc(C(=O)NCCCC3CCCCC3)cc2)cnn1-c1ccccc1,train,5,0,1,395112 +pos,POS-C032580,Nc1c(C(=O)NCc2ccccc2)nnn1Cc1ccccc1,train,5,0,1,523286 +pos,POS-C032581,Nc1c(C(=O)NCc2ccco2)c2nc3ccccc3nc2n1CCN1CCOCC1,train,8,0,1,338557 +pos,POS-C032582,Nc1c(C(=O)Nc2ccc(F)c(F)c2)sc2nc(-c3ccncc3)ccc12,train,5,0,1,238698 +pos,POS-C032583,Nc1c(C(=O)Nc2cccc(NC(=O)c3cccs3)c2)cnn1-c1ccccn1,train,8,0,1,537303 +pos,POS-C032584,Nc1c(C(=O)Nc2ccccc2Nc2ccccc2)[nH]c(=O)[nH]c1=O,train,5,0,1,162805 +pos,POS-C032586,Nc1c(C(=O)O)cnc2ccccc12,train,8,0,1,8047 +pos,POS-C032587,Nc1c(C(=O)O)ncc2ccccc12,train,8,0,1,8139 +pos,POS-C032588,Nc1c(C(=O)c2ccccc2)sc2[nH]c(=O)c(C(=O)O)cc12,train,5,0,1,81250 +pos,POS-C032589,Nc1c(C(=O)c2ccccc2)sc2nc3c(c(-c4ccccc4)c12)COCC3,train,5,0,1,348177 +pos,POS-C032590,Nc1c(CC(=O)O)cccc1C(=O)c1ccc(Br)cc1,train,17,0,1,83053 +pos,POS-C032592,Nc1c(Cc2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c(=O)[nH]c(=O)n1Cc1ccccc1,train,5,0,1,351591 +pos,POS-C032594,Nc1c(S(=O)(=O)O)cc(Nc2cccc(S(N)(=O)=O)c2)c2c1C(=O)c1ccccc1C2=O,train,15,0,1,274839 +pos,POS-C032595,Nc1c(S(=O)(=O)c2cccc(Cl)c2)c2nc3ccccc3nc2n1Cc1ccco1,train,8,0,1,302762 +pos,POS-C032596,Nc1c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc2n1-c1ccc(F)cc1,train,6,0,1,328128 +pos,POS-C032597,Nc1c2c(nc3ccccc13)CCCC2,train,26,0,1,41937 +pos,POS-C032599,Nc1cc(-c2ccncc2)c[nH]c1=O,train,5,0,1,9234 +pos,POS-C032601,Nc1cc(=O)[nH]c(N)n1,train,5,0,1,500212 +pos,POS-C032604,Nc1cc(C(=O)O)ccc1O,train,5,0,1,433563 +pos,POS-C032606,Nc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)cn1,train,14,0,1,220508 +pos,POS-C032607,Nc1cc(C(F)(F)F)c(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cn1,train,8,0,1,179087 +pos,POS-C032608,Nc1cc(C(F)(F)F)ccc1Sc1ccccc1C(=O)O,train,5,0,1,55463 +pos,POS-C032609,Nc1cc(C(F)F)c(-c2nc(N3[C@@H]4CC[C@H]3COC4)nc(N3[C@@H]4CC[C@H]3COC4)n2)cn1,train,8,0,1,319549 +pos,POS-C032611,Nc1cc(C2CCN(C(=O)Cc3cccc(F)c3)CC2)no1,train,5,0,1,134228 +pos,POS-C032613,Nc1cc(C2CCN(C(=O)c3nccc4ccccc34)CC2)no1,train,8,0,1,473296 +pos,POS-C032614,Nc1cc(CN2CCOCCOCCN(Cc3cccc(C(=O)O)n3)CCOCCOCC2)nc(C(=O)O)c1,train,4,0,1,389511 +pos,POS-C032615,Nc1cc(Cl)c(NC2=NCCN2)c(Cl)c1,train,8,0,1,439296 +pos,POS-C032616,Nc1cc(F)ccc1NC(=O)/C=C/c1cnn(C/C=C/c2ccccc2)c1,train,5,0,1,306766 +pos,POS-C032617,Nc1cc(F)ccc1NC(=O)c1ccc(CNC(=O)/C=C/c2cccnc2)cc1,train,13,0,1,544665 +pos,POS-C032618,Nc1cc(N)nc(SC(C(=O)c2ccccc2)c2ccccc2)n1,train,8,0,1,204897 +pos,POS-C032619,Nc1cc(N)nc(SCc2ccc(Cl)c(Cl)c2)n1,train,8,0,1,10196 +pos,POS-C032620,Nc1cc(N2CCN(CCP(=O)(O)O)CC2)nc(NCC2CCC(CNCCCNC3CCCCC3)CC2)n1,train,4,0,1,397384 +pos,POS-C032622,Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1,train,8,0,1,76972 +pos,POS-C032628,Nc1cc2ccccc2cc1N,train,5,0,1,269 +pos,POS-C032629,Nc1cc2nc3ccccc3oc-2cc1=O,train,8,0,1,34827 +pos,POS-C032630,Nc1ccc(-c2cc(Cl)c(Cl)c3[nH]c4c(c23)CN(C(=O)CO)CC4)cn1,train,4,0,1,202919 +pos,POS-C032631,Nc1ccc(-c2ccc(-c3ccc(N)cc3)c3nsnc23)cc1,train,16,0,1,200926 +pos,POS-C032634,Nc1ccc(-c2cccc(C(=O)Nc3cnc4nc(N5CCOCC5)oc4c3)n2)cn1,train,5,0,1,541567 +pos,POS-C032636,Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc2nc(N3CCNCC3)ccc2c1,train,5,0,1,365013 +pos,POS-C032638,Nc1ccc(-c2nc(-c3ccc(N)cc3)nc(-c3ccc(N)cc3)n2)cc1,train,8,0,1,305790 +pos,POS-C032639,Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3cnn(C4CCC5(CC4)OCCO5)c3n2)cc1,train,12,0,1,380249 +pos,POS-C032640,Nc1ccc(-c2nc3ccc(Br)cc3s2)cc1,train,5,0,1,54490 +pos,POS-C032644,Nc1ccc(C(=O)NCC(=O)O)cc1,train,15,0,1,439532 +pos,POS-C032645,Nc1ccc(C(=O)Nc2cccc(-c3nc(N4CCOCC4)c4oc5ncccc5c4n3)c2)cn1,train,5,0,1,494615 +pos,POS-C032646,Nc1ccc(C(c2ccc(N)cc2)c2ccc(N)cc2)cc1,train,8,0,1,249005 +pos,POS-C032647,Nc1ccc(C2CCN(C(=O)c3ccc(Oc4ccc(C(F)(F)F)cc4)cc3)CC2)nn1,train,8,0,1,349754 +pos,POS-C032648,Nc1ccc(CCNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1,train,21,0,1,226448 +pos,POS-C032649,Nc1ccc(CCc2ccc(Cl)c(Cl)c2)cc1,train,5,0,1,58658 +pos,POS-C032653,Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(Br)cc23)c1F,train,5,0,1,80148 +pos,POS-C032655,Nc1ccc(N=C(S)Nc2ccc(N)cc2)cc1,train,8,0,1,42528 +pos,POS-C032656,Nc1ccc(N=Nc2ccccc2)c(N)n1,train,13,0,1,11897 +pos,POS-C032657,Nc1ccc(NC(=O)Nc2ccc(N)cc2)cc1,train,5,0,1,42301 +pos,POS-C032658,Nc1ccc(NC(=O)c2ccc(C(F)(F)F)cc2)nc1,train,8,0,1,36036 +pos,POS-C032660,Nc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccccc2)cc1,train,5,0,1,276840 +pos,POS-C032661,Nc1ccc(O)c(C(=O)O)c1,train,5,0,1,433548 +pos,POS-C032662,Nc1ccc(O)c(Cc2cc(N)ccc2O)c1,train,10,0,2,42090 +pos,POS-C032663,Nc1ccc(Oc2ccc(C(c3ccc(Oc4ccc(N)cc4)cc3)(C(F)(F)F)C(F)(F)F)cc2)cc1,train,5,0,1,390607 +pos,POS-C032664,Nc1ccc(S(=O)(=O)N2CCCCC2c2cccnc2)cc1,train,8,0,1,138171 +pos,POS-C032666,Nc1ccc(S(=O)(=O)NCCc2ccccc2)cc1,train,5,0,1,66420 +pos,POS-C032667,Nc1ccc(S(=O)(=O)Nc2ccc(Cl)nn2)cc1,train,10,0,1,8907 +pos,POS-C032668,Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1,train,13,0,1,504180 +pos,POS-C032669,Nc1ccc(S(=O)(=O)Nc2ccnn2-c2ccccc2)cc1,train,8,0,1,88260 +pos,POS-C032670,Nc1ccc(S(=O)(=O)Nc2cnc3c(Cl)cccc3n2)cc1,train,5,0,1,56310 +pos,POS-C032671,Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1,train,8,0,1,509109 +pos,POS-C032672,Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,train,29,0,1,717 +pos,POS-C032673,Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,train,21,0,1,560053 +pos,POS-C032674,Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1,train,13,0,1,449395 +pos,POS-C032675,Nc1ccc(S(=O)(=O)c2ccc(Nc3ncnc4ccccc34)cc2)cc1,train,5,0,1,275764 +pos,POS-C032676,Nc1ccc(SCC(=O)Nc2ccc3nc(NC(=O)c4ccc(C(F)(F)F)cc4)sc3c2)cc1,train,8,0,1,347823 +pos,POS-C032677,Nc1ccc(Sc2nc3ccccc3s2)c(Cl)c1,train,5,0,1,54774 +pos,POS-C032678,Nc1ccc(Sc2nnnn2-c2ccccc2)c(Cl)c1,train,8,0,1,35953 +pos,POS-C032680,Nc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2,train,8,0,1,40443 +pos,POS-C032681,Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21,train,6,0,1,273832 +pos,POS-C032682,Nc1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21,train,10,0,1,273838 +pos,POS-C032683,Nc1ccc2cc3ccc(N)cc3nc2c1,train,16,0,1,37143 +pos,POS-C032684,Nc1ccc2nc(SCc3ccc(C(=O)Nc4nccs4)cc3)sc2c1,train,5,0,1,200916 +pos,POS-C032686,Nc1cccc(-c2cc3c(Oc4cccc(O)c4)ncnc3[nH]2)c1,train,7,0,1,200560 +pos,POS-C032687,Nc1cccc(-c2ccco2)c1,train,16,0,1,9572 +pos,POS-C032688,Nc1cccc(Nc2nc(N3CCCCC3)nc(N(c3ccccc3)c3ccccc3)n2)c1,train,6,0,1,495806 +pos,POS-C032689,Nc1cccc(Nc2ncc(-c3ccc(Cl)cc3)o2)c1,train,5,0,1,83193 +pos,POS-C032690,Nc1cccc(S(=O)(=O)N2CCCCCC2)c1,train,8,0,1,31297 +pos,POS-C032691,Nc1cccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c1,train,5,0,1,262513 +pos,POS-C032692,Nc1cccc2c(=O)[nH][nH]c(=O)c12,train,5,0,1,438168 +pos,POS-C032693,Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O,train,20,0,2,40395 +pos,POS-C032694,Nc1cccc2c1c1c(n2S(=O)(=O)c2ccccc2)CCC1,train,8,0,1,164666 +pos,POS-C032695,Nc1cccc2nnn(C3CCC(=O)NC3=O)c(=O)c12,train,5,0,1,22865 +pos,POS-C032696,Nc1ccccc1-c1nc2ccccc2[nH]1,train,12,0,1,37131 +pos,POS-C032697,Nc1ccccc1C(=O)CC(N)C(=O)O,train,5,0,1,446892 +pos,POS-C032698,Nc1ccccc1C(=O)C[C@@H](N)C(=O)O,train,5,0,1,446882 +pos,POS-C032699,Nc1ccccc1C(=O)C[C@H](N)C(=O)O,train,5,0,1,446877 +pos,POS-C032700,Nc1ccccc1C(=O)Nc1ccc(Nc2ccccc2)cc1,train,8,0,1,243675 +pos,POS-C032701,Nc1ccccc1CCCCCCC(=O)O,train,8,0,1,50703 +pos,POS-C032702,Nc1ccccc1NC(=O)CCCCCC(=O)Nc1ccccc1,train,5,0,1,480323 +pos,POS-C032703,Nc1ccccc1NC(=O)CCCCCCC(=O)Nc1ccccc1,train,8,0,1,294897 +pos,POS-C032705,Nc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1,train,8,0,1,309072 +pos,POS-C032706,Nc1ccccc1NC(=O)c1ccc(CNc2nccc(-c3cccnc3)n2)cc1,train,16,0,1,349453 +pos,POS-C032707,Nc1ccccc1NC(=O)c1cnccn1,train,5,0,1,10879 +pos,POS-C032710,Nc1cccnc1S(=O)(=O)c1cccc(C(F)(F)F)c1,train,8,0,1,506573 +pos,POS-C032711,Nc1ccn(C[C@@H](CO)OCP(=O)(O)O)c(=O)n1,train,13,0,1,436111 +pos,POS-C032712,Nc1ccn([C@@H]2C(F)=C(CO)[C@@H](O)[C@H]2O)c(=O)n1,train,5,0,1,2499 +pos,POS-C032713,Nc1ccn([C@@H]2CS[C@H](CO)O2)c(=O)n1,train,10,0,1,435407 +pos,POS-C032715,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1,train,28,0,1,559082 +pos,POS-C032716,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1,train,20,0,1,559212 +pos,POS-C032717,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,train,10,0,1,559207 +pos,POS-C032718,Nc1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1,train,5,0,1,442697 +pos,POS-C032720,Nc1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1,train,10,0,1,441848 +pos,POS-C032722,Nc1ccn2ncc(C(=O)N3CCOC(C(F)(F)F)C3)c2c1,train,5,0,1,39939 +pos,POS-C032723,Nc1ccnc2c1CN(CC(=O)NCC1CCC1)CC2,train,8,0,1,110931 +pos,POS-C032724,Nc1cn(Cc2ccc(C(=O)NC3CC3)cc2)nc1C(F)(F)F,train,8,0,1,89851 +pos,POS-C032725,Nc1cncc(-c2cn3ccnc3c(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)n1,train,5,0,1,355371 +pos,POS-C032729,Nc1n[nH]c2cc(-c3ccc(=O)n(Cc4cccc(Cl)c4)c3)ccc12,train,5,0,1,239937 +pos,POS-C032730,Nc1nc(-c2ccc(-c3ccccc3)cc2)cs1,train,8,0,1,84272 +pos,POS-C032731,Nc1nc(-c2ccc(C(=O)O)cc2)cs1,train,8,0,1,8322 +pos,POS-C032732,Nc1nc(-c2ccc(Cl)cc2)nn1C(=O)c1cccs1,train,8,0,1,54797 +pos,POS-C032735,Nc1nc(-c2ccccc2)c(CC(=O)O)s1,train,8,0,1,10575 +pos,POS-C032737,Nc1nc(-c2ccccc2)nn1S(=O)(=O)c1ccccc1,train,8,0,1,509198 +pos,POS-C032738,Nc1nc(-c2ccco2)c2cnn(Cc3ccccc3F)c2n1,train,7,0,1,117418 +pos,POS-C032739,Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)ncc1C1CC1,train,8,0,1,276535 +pos,POS-C032740,Nc1nc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CC(O)C4)c(Cl)c32)c(F)cc1F,train,8,0,1,471797 +pos,POS-C032741,Nc1nc(-n2cccn2)nc(-n2cccn2)c1Br,train,5,0,1,7563 +pos,POS-C032742,Nc1nc(/C(=C/CC(=O)O)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=CCS[C@H]23)cs1,train,13,0,1,88589 +pos,POS-C032743,Nc1nc(=O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(N)[nH]1,train,8,0,1,447241 +pos,POS-C032745,Nc1nc(=O)c2c(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c[nH]c2[nH]1,train,21,0,1,539085 +pos,POS-C032747,Nc1nc(=O)c2c([nH]1)NCC1CN(c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)C(=O)N21,train,8,0,1,483015 +pos,POS-C032748,Nc1nc(=O)c2c([nH]1)NC[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2C=O,train,13,0,1,290888 +pos,POS-C032750,Nc1nc(=O)c2nc(C(=O)O)cnc2[nH]1,train,8,0,1,432651 +pos,POS-C032752,Nc1nc(=O)c2nc(CNc3ccc(C(=O)O)cc3)cnc2[nH]1,train,5,0,1,58344 +pos,POS-C032753,Nc1nc(=O)c2nc([C@H](O)[C@H](O)CO)cnc2[nH]1,train,5,0,1,440255 +pos,POS-C032755,Nc1nc(=O)c2ncn(COC(CO)CO)c2[nH]1,train,18,0,1,441883 +pos,POS-C032756,Nc1nc(=O)c2ncn(COCCO)c2[nH]1,train,10,0,1,558244 +pos,POS-C032757,Nc1nc(=O)c2ncn(C[C@H](CO)CCO)c2[nH]1,train,4,0,1,5089 +pos,POS-C032758,Nc1nc(=O)c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1,train,3,0,1,4790 +pos,POS-C032759,Nc1nc(=O)c2ncn([C@H]3C[C@H](O)[C@@H](CO)O3)c2[nH]1,train,5,0,1,3543 +pos,POS-C032760,Nc1nc(=O)n(-c2cccc(-c3ccccc3)c2)cc1Cl,train,5,0,1,116957 +pos,POS-C032761,Nc1nc(=O)n([C@@H]2CS[C@H](CO)O2)cc1F,train,10,0,1,434809 +pos,POS-C032762,Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2F)cc1I,train,5,0,1,440014 +pos,POS-C032763,Nc1nc(=O)n2ccnc2[nH]1,train,5,0,1,427528 +pos,POS-C032765,Nc1nc(C(=O)O)c(C(F)(F)F)s1,train,8,0,1,427193 +pos,POS-C032766,Nc1nc(C2CC2)c(C(=O)O)s1,train,5,0,1,558202 +pos,POS-C032768,Nc1nc(C2CC2)ncc1C(=O)Nc1ccccc1,train,8,0,1,61841 +pos,POS-C032769,Nc1nc(CC(=O)Nc2ccc(CCNCC(O)c3ccccc3)cc2)cs1,train,5,0,1,542639 +pos,POS-C032772,Nc1nc(COC(=O)c2ccc([N+](=O)[O-])cc2)nc(Nc2ccccc2)n1,train,24,0,1,160401 +pos,POS-C032774,Nc1nc(CSCc2ccco2)nc(N2CCCCC2)n1,train,16,0,2,74373 +pos,POS-C032775,Nc1nc(Cl)cc(N(Cc2cccs2)C2CC2)n1,train,8,0,1,25115 +pos,POS-C032777,Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,train,5,0,1,2369 +pos,POS-C032779,Nc1nc(F)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O,train,5,0,1,2541 +pos,POS-C032781,Nc1nc(N)c2nc(-c3cccc(O)c3)cnc2n1,train,5,0,1,448969 +pos,POS-C032782,Nc1nc(N)c2nc(-c3ccccc3)c(N)nc2n1,train,12,0,1,22904 +pos,POS-C032784,Nc1nc(N)nc(-c2cc(Cl)ccc2Cl)n1,train,13,0,1,444450 +pos,POS-C032785,Nc1nc(N)nc(-c2ccc(I)cc2)n1,train,8,0,1,445171 +pos,POS-C032786,Nc1nc(N)nc(N)n1,train,5,0,1,419384 +pos,POS-C032787,Nc1nc(N)nc(NC2CC2)n1,train,5,0,1,428542 +pos,POS-C032788,Nc1nc(N2CCOCC2)nc(N)c1Cc1ccc2c(c1)OCO2,train,15,0,2,140239 +pos,POS-C032790,Nc1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](CO)C3)c2n1,train,32,0,1,72564 +pos,POS-C032792,Nc1nc(NCC2CCC(CNS(=O)(=O)c3cccc4ccccc34)CC2)nc2ccccc12,train,6,0,1,386914 +pos,POS-C032793,Nc1nc(NCCN2CCOCC2)cc(-c2cccs2)n1,train,17,0,2,74381 +pos,POS-C032795,Nc1nc(NCCc2ccc(O)cc2)nc2nc(-c3ccco3)nn12,train,7,0,1,124940 +pos,POS-C032797,Nc1nc(N[C@H]2C[C@@H]3CC[C@H]2C3)sc1C(=O)c1ccccc1[N+](=O)[O-],train,8,0,1,172626 +pos,POS-C032798,Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=O)c1c(F)cccc1F,train,8,0,1,83569 +pos,POS-C032799,Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=S)Nc1c(F)cccc1F,train,4,0,1,456160 +pos,POS-C032800,Nc1nc(Nc2ccc3c(c2)CC[C@@H](N2CCCC2)CC3)nn1-c1cc2c(nn1)-c1ccccc1CCC2,train,5,0,1,406329 +pos,POS-C032802,Nc1nc(OCC2CCCCC2)c2[nH]cnc2n1,train,5,0,1,30602 +pos,POS-C032803,Nc1nc(OCc2cc(Br)cs2)c2[nH]cnc2n1,train,5,0,1,7558 +pos,POS-C032804,Nc1nc(OCc2cc(Br)cs2)c2ncn(CCCCCCCCO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2n1,train,5,0,1,371954 +pos,POS-C032806,Nc1nc(OCc2ccccc2)c2[nH]cnc2n1,train,24,0,1,22820 +pos,POS-C032807,Nc1nc(Oc2ccc(I)cc2)cc(=O)[nH]1,train,7,0,1,7970 +pos,POS-C032808,Nc1nc(S)c2[nH]cnc2n1,train,13,0,1,500650 +pos,POS-C032809,Nc1nc(S)c2ncn([C@H]3C[C@H](O)[C@@H](CO)O3)c2n1,train,5,0,1,3469 +pos,POS-C032810,Nc1nc(SCC(=O)N2CCCCC2)nc2sc3c(c12)CCCC3,train,6,0,1,470128 +pos,POS-C032811,Nc1nc(SCC(=O)Nc2ccc(F)c(Cl)c2)n[nH]1,train,16,0,2,8809 +pos,POS-C032812,Nc1nc(SCC(=O)c2ccc(Br)cc2)nc2sc3c(c12)CCC3,train,5,0,1,158482 +pos,POS-C032816,Nc1nc2[nH][nH]nc-2c(=O)n1,train,5,0,1,424646 +pos,POS-C032817,Nc1nc2c(cc1C(=O)O)CCCC2,train,5,0,1,2644 +pos,POS-C032819,Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(=O)(O)O[C@@H]2C3O)c(=O)[nH]1,train,8,0,1,292164 +pos,POS-C032820,Nc1nc2c(s1)CCCC2C(=O)O,train,8,0,1,435113 +pos,POS-C032821,Nc1nc2c(s1)C[C@@H](NC(=O)c1ccncc1)CC2,train,8,0,1,42487 +pos,POS-C032823,Nc1nc2cc(C(F)(F)F)ccc2n1Cc1ccc(Cl)cc1,train,8,0,1,82145 +pos,POS-C032826,Nc1nc2cc(Cl)ccc2o1,train,10,0,1,432376 +pos,POS-C032827,Nc1nc2cc3c(cc2cc1C(=O)Nc1ccccc1)OCO3,train,8,0,1,521770 +pos,POS-C032831,Nc1nc2ccc(Oc3ccc4nc(N)sc4c3)cc2s1,train,11,0,2,55746 +pos,POS-C032832,Nc1nc2sc3c(c2cc1C(=O)N1CCOCC1)CCCC3,train,8,0,1,138250 +pos,POS-C032833,Nc1ncc(-c2ccc(C(=O)N3CCNCC3)cc2)nc1-c1ccc(C(F)(F)F)cc1,train,3,0,1,331186 +pos,POS-C032836,Nc1ncc(-c2cnn(CCO)c2)c2scc(-c3ccc(NC(=O)Nc4cccc(F)c4)cc3)c12,train,18,0,1,374074 +pos,POS-C032837,Nc1ncc(Br)cc1-c1ccc2c(c1)CCNC2=O,train,11,0,2,56970 +pos,POS-C032838,Nc1ncc(Br)cc1S(=O)(=O)N1CCCCC1,train,8,0,1,4205 +pos,POS-C032842,Nc1ncc(CCC(=O)O)s1,train,8,0,1,430706 +pos,POS-C032845,Nc1ncc(Cc2cccc(C(=O)O)c2)s1,train,8,0,1,10567 +pos,POS-C032846,Nc1ncc(Cl)cc1S(=O)(=O)N1CCCC(O)CC1,train,5,0,1,17087 +pos,POS-C032847,Nc1ncc(S(=O)(=O)Nc2cccc3cccnc23)cn1,train,21,0,1,37281 +pos,POS-C032848,Nc1ncc2c(c1C(=O)O)CCC2,train,8,0,1,559031 +pos,POS-C032849,Nc1ncc2c(n1)CC(c1ccco1)CC2=O,train,5,0,1,22668 +pos,POS-C032851,Nc1ncc2ncn(CC3(OCP(=O)(O)O)CC3)c2n1,train,13,0,1,4665 +pos,POS-C032853,Nc1nccc(-c2c[nH]c3ccc(Br)cc23)n1,train,8,0,1,506486 +pos,POS-C032854,Nc1nccc(-c2ccc(Br)cc2)n1,train,5,0,1,7536 +pos,POS-C032855,Nc1nccc(/C=C/c2ccccc2)n1,train,7,0,1,22619 +pos,POS-C032856,Nc1nccc(C(F)(F)F)c1C(=O)O,train,8,0,1,432446 +pos,POS-C032857,Nc1nccc(C2CCCN(C(=O)c3ccc(Oc4cccnc4)cc3)C2)n1,train,8,0,1,311598 +pos,POS-C032858,Nc1nccc(C2CCCN(C(=O)c3cccc(NS(=O)(=O)c4ccc(F)c(F)c4)c3)C2)n1,train,8,0,1,332561 +pos,POS-C032859,Nc1nccc(Oc2ccc(NC(=O)c3c[nH]cc(-c4ccc(F)cc4)c3=O)cc2F)c1Cl,train,7,0,1,546659 +pos,POS-C032860,Nc1nccc(Oc2ccc(NC(=O)c3cn(COP(=O)(O)O)cc(-c4ccc(F)cc4)c3=O)cc2F)c1Cl,train,8,0,1,361709 +pos,POS-C032862,Nc1nccc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,train,8,0,1,448064 +pos,POS-C032863,Nc1nccc2cc(C(=O)O)ccc12,train,7,0,1,8124 +pos,POS-C032864,Nc1ncccc1-c1cc(Cc2ccc(COc3ccccn3)cc2)no1,train,5,0,1,305663 +pos,POS-C032865,Nc1ncccc1-c1nc2ccc(-c3ccccc3)nc2n1-c1ccc(C2(N)CCC2)cc1,train,5,0,1,391205 +pos,POS-C032866,Nc1nccn2c([C@@H]3CC[C@H]4CCC(=O)N4C3)nc(Br)c12,train,10,0,1,65109 +pos,POS-C032868,Nc1nccnc1C(=O)Nc1cccc(N2C(=O)CNC2=O)c1,train,8,0,1,58326 +pos,POS-C032869,Nc1nccnc1C(=O)Nc1ccccc1-c1ncn[nH]1,train,7,0,1,37346 +pos,POS-C032870,Nc1ncn(Cc2ccccc2)c2nc(SCCO)nc1-2,train,16,0,2,64577 +pos,POS-C032873,Nc1ncnc(N)c1NC=O,train,5,0,1,427771 +pos,POS-C032875,Nc1ncnc(Nc2ccc(Cl)cc2)n1,train,5,0,1,445047 +pos,POS-C032878,Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCCC1,train,8,0,1,544980 +pos,POS-C032879,Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCCNC1,train,8,0,1,334732 +pos,POS-C032882,Nc1ncnc2c1c(-c1cccc(OCc3ccccc3)c1)cn2C1CC(CN2CCCC2)C1,train,5,0,1,399102 +pos,POS-C032883,Nc1ncnc2c1c(-c1cnc3[nH]ccc3c1)nn2C1CCCC1,train,8,0,1,523394 +pos,POS-C032884,Nc1ncnc2c1c(COc1cccc(Cl)c1)nn2C1CCOCC1,train,5,0,1,170400 +pos,POS-C032885,Nc1ncnc2c1c(I)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,train,8,0,1,14287 +pos,POS-C032886,Nc1ncnc2c1c(I)cn2[C@H]1C[C@H](O)[C@@H](CO)O1,train,8,0,1,447953 +pos,POS-C032888,Nc1ncnc2c1ccn2[C@@H]1O[C@H]([C@H](O)c2ccccc2)[C@@H](O)[C@H]1O,train,8,0,1,172715 +pos,POS-C032889,Nc1ncnc2c1ccn2[C@H]1C[C@H](O)[C@@H](CO)O1,train,5,0,1,16034 +pos,POS-C032894,Nc1ncnc2c1ncn2CCC(=O)NC1COc2ccccc2C1,train,8,0,1,173333 +pos,POS-C032895,Nc1ncnc2c1ncn2CCOCP(=O)(O)O,train,10,0,1,435888 +pos,POS-C032896,Nc1ncnc2c1ncn2C[C@H]1CC[C@@H](C(=O)N2CCCC3(CCCCC3)C2)O1,train,8,0,1,325945 +pos,POS-C032897,Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]2[C@H]1O,train,8,0,1,2934 +pos,POS-C032898,Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)N2CCN(CC(=O)Nc3cccc4c3CNC4=O)CC2)[C@@H](O)[C@H]1O,train,8,0,1,494066 +pos,POS-C032899,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)C[C@H]1O,train,13,0,1,3426 +pos,POS-C032900,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F,train,8,0,1,2514 +pos,POS-C032901,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O,train,26,0,1,3528 +pos,POS-C032902,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,train,13,0,1,3533 +pos,POS-C032906,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O,train,16,0,2,76249 +pos,POS-C032907,Nc1ncnc2c1ncn2[C@H]1CC[C@@H](CO)O1,train,8,0,1,3396 +pos,POS-C032908,Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1,train,10,0,1,3436 +pos,POS-C032909,Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1,train,8,0,1,4694 +pos,POS-C032910,Nc1ncnc2n[nH]c(-c3ccc(Oc4ccccc4)cc3)c12,train,5,0,1,465634 +pos,POS-C032911,Nc1ncnc2n[nH]c(Nc3ccc(F)cc3)c12,train,7,0,1,20754 +pos,POS-C032912,Nc1ncnc2nc(-c3ccc(N4CCOCC4)nc3)cc(-c3cccc(Br)c3)c12,train,6,0,1,489158 +pos,POS-C032913,Nc1ncnc2nc(SCc3ccc(Cl)cc3Cl)[nH]c12,train,8,0,1,34958 +pos,POS-C032914,Nc1ncnc2nc[nH]c12,train,31,0,1,427472 +pos,POS-C032915,Nc1nn(CC(=O)NC2CCCCC2)cc1Br,train,8,0,1,448338 +pos,POS-C032916,Nc1nn2cc(F)cnc2c1C(=O)Nc1cncc(F)c1N1CCC(C(=O)N2CCN(C3COC3)CC2)CC1,train,7,0,1,550605 +pos,POS-C032917,Nc1nnc(-c2cccc(Cl)c2Cl)c(N)n1,train,14,0,1,444455 +pos,POS-C032918,Nc1nnc(-c2ccccc2O)cc1N1CCNCC1,train,5,0,1,69643 +pos,POS-C032919,Nc1nnc(CC(=O)N/N=C/c2ccccc2OCc2ccccc2F)s1,train,8,0,1,203750 +pos,POS-C032920,Nc1nnc(CCCCc2ccc(NC(=O)Cc3cccc(OC(F)(F)F)c3)nn2)s1,train,13,0,1,248639 +pos,POS-C032921,Nc1nnc(CN[C@@H]2C[C@H]2c2ccc(OCc3ccccc3)cc2)o1,train,8,0,1,253896 +pos,POS-C032924,Nc1nnc(SCC(=O)Nc2nnc(C(F)(F)F)s2)s1,train,5,0,1,432472 +pos,POS-C032925,Nc1nnc(SCc2ccccc2CSc2nnc(N)s2)s1,train,5,0,1,24730 +pos,POS-C032926,Nc1nnc(Sc2ncc(C(F)(F)F)cc2Cl)s1,train,8,0,1,436649 +pos,POS-C032927,Nc1nnc(Sc2ncc([N+](=O)[O-])s2)s1,train,5,0,1,427223 +pos,POS-C032928,Nc1nnnn1/N=C/c1ccc(-c2ccc(F)c(Cl)c2)o1,train,5,0,1,34531 +pos,POS-C032929,Nc1nnnn1/N=C/c1cccc(I)c1,train,10,0,2,437955 +pos,POS-C032931,Nc1noc2cc(CNC(=O)C3CC34CCCC4)ccc12,train,8,0,1,137785 +pos,POS-C032932,Nc1nonc1C(=O)N/N=C/c1c2ccccc2cc2ccccc12,train,4,0,1,199365 +pos,POS-C032933,Nc1nonc1C(=O)N/N=C/c1ccc(N2CCOCC2)cc1,train,5,0,1,67549 +pos,POS-C032934,Nc1nonc1C(=O)NCCNCc1c(F)cccc1Cl,train,5,0,1,24966 +pos,POS-C032936,Nc1sc(-c2ccccc2)cc1C(=O)Nc1ccc(F)cc1,train,5,0,1,521720 +pos,POS-C032937,Nn1c(COc2ccccc2)nnc1SCC(=O)c1ccc2c(c1)CCCC2,train,8,0,1,313757 +pos,POS-C032939,Nn1c(Cc2ccccc2)nc2scc(-c3ccc(Cl)cc3)c2c1=O,train,5,0,1,239182 +pos,POS-C032941,Nn1c(SCC(=O)NC(=O)NCc2ccccc2)nc2sc3c(c2c1=O)CCCC3,train,4,0,1,285478 +pos,POS-C032942,Nn1c(SCC(=O)Nc2ccc3ccccc3c2)nnc1-c1ccc(Cl)c(Cl)c1,train,5,0,1,274322 +pos,POS-C032943,Nn1cc(-c2ccccc2)nc1SCc1ccccc1Cl,train,8,0,1,120121 +pos,POS-C032945,Nn1nnc2ccccc21,train,5,0,1,500980 +pos,POS-C032947,O/N=c1\cc(-c2cc3sccc3cn2)oc2ccc(CCCN3CCOCC3)cc12,train,5,0,1,352323 +pos,POS-C032949,O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCCC1,train,24,0,2,177966 +pos,POS-C032950,O=C(/C=C/CCCC/C=C/c1ccc2c(c1)OCO2)N1CCCCC1,train,8,0,1,323753 +pos,POS-C032951,O=C(/C=C/CCc1ccc2c(c1)OCO2)N1CCCCC1,train,5,0,1,185487 +pos,POS-C032954,O=C(/C=C/c1ccc(CN(CCO)CCc2c[nH]c3ccccc23)cc1)NO,train,5,0,1,339486 +pos,POS-C032955,O=C(/C=C/c1ccc(Cl)cc1)N1CCC2(CC1)CN(Cc1ccc(Cl)c(Cl)c1)C(=O)O2,train,5,0,1,349571 +pos,POS-C032956,O=C(/C=C/c1ccc(O)c(O)c1)NC(Cc1c[nH]c2ccccc12)C(=O)O,train,8,0,1,278083 +pos,POS-C032958,O=C(/C=C/c1ccc(O)c(O)c1)N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O,train,5,0,1,472522 +pos,POS-C032959,O=C(/C=C/c1ccc(O)c(O)c1)OC1C(O)C=CC(OC2OC(CO)C(O)C(O)C2O)C1O,train,5,0,1,488363 +pos,POS-C032960,O=C(/C=C/c1ccc(O)c(O)c1)OC1[C@H](O)CC(OC(=O)/C=C/c2ccc(O)c(O)c2)(C(=O)O)C[C@H]1O,train,8,0,1,376323 +pos,POS-C032961,O=C(/C=C/c1ccc(O)c(O)c1)OC[C@H]1O[C@@H](OC2CCCCC2O)[C@H](O)[C@@H](O)[C@@H]1O,train,8,0,1,324769 +pos,POS-C032964,O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1CC(O)(C(=O)O)C[C@@H](OC(=O)/C=C/c2ccc(O)c(O)c2)C1O,train,18,0,2,376253 +pos,POS-C032965,O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](OC(=O)/C=C/c2ccc(O)c(O)c2)(C(=O)O)C[C@@H](O)[C@H]1O,train,8,0,1,376180 +pos,POS-C032967,O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1[C@@H](O)[C@H](OCCc2ccc(O)c(O)c2)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O,train,5,0,1,403758 +pos,POS-C032968,O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1[C@H](O)C[C@@](O)(C(=O)O)C[C@H]1OC(=O)/C=C/c1ccc(O)c(O)c1,train,8,0,1,376261 +pos,POS-C032971,O=C(/C=C/c1ccc(O)c(O)c1)c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1O,train,8,0,1,314445 +pos,POS-C032973,O=C(/C=C/c1ccc(O)c2c1[C@H](C(=O)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O)[C@@H](c1ccc(O)c(O)c1)O2)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O,train,5,0,1,415760 +pos,POS-C032974,O=C(/C=C/c1ccc(O)c2oc(-c3ccc(O)c(O)c3)cc12)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O,train,5,0,1,383366 +pos,POS-C032976,O=C(/C=C/c1ccc(O)cc1)CCCCc1ccc(O)cc1,train,5,0,1,534113 +pos,POS-C032978,O=C(/C=C/c1ccc(O)cc1)NCCc1c[nH]c2ccc(O)cc12,train,8,0,1,246472 +pos,POS-C032979,O=C(/C=C/c1ccc(O)cc1)NCCc1ccc(O)cc1,train,5,0,1,169429 +pos,POS-C032980,O=C(/C=C/c1ccc(O)cc1)N[C@@H](Cc1ccc(O)cc1)C(=O)O,train,5,0,1,208463 +pos,POS-C032981,O=C(/C=C/c1ccc(O)cc1)OCC1OC(Oc2ccc3c(=O)cc(-c4ccc(O)c(O)c4)oc3c2O)C(O)C(O)C1O,train,8,0,1,405402 +pos,POS-C032982,O=C(/C=C/c1ccc(O)cc1)OC[C@@H](O)COC1OC(CO)C(O)C(O)C1O,train,5,0,1,232542 +pos,POS-C032983,O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@@H]1O,train,16,0,1,405410 +pos,POS-C032984,O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2ccc(/C=C/C(=O)c3ccc(O)cc3O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,train,8,0,1,497970 +pos,POS-C032985,O=C(/C=C/c1ccc(O)cc1)OC[C@]12O[C@H]1[C@@H](O)[C@@H]1C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]12,train,8,0,1,369192 +pos,POS-C032986,O=C(/C=C/c1ccc(O)cc1)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1c1c(O)cc(O)c2c(=O)cc(-c3ccc(O)c(O)c3)oc12,train,8,0,1,405441 +pos,POS-C032987,O=C(/C=C/c1ccc(O)cc1)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1c1c(O)cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc12,train,8,0,1,405375 +pos,POS-C032990,O=C(/C=C/c1ccc(O)cc1)c1ccc(O)cc1O,train,5,0,1,84610 +pos,POS-C032991,O=C(/C=C/c1ccc(O)cc1)c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1O,train,6,0,1,314921 +pos,POS-C032992,O=C(/C=C/c1ccc(O)cc1)c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@](O)(CO)[C@H]2O)cc1O,train,5,0,1,387488 +pos,POS-C032993,O=C(/C=C/c1ccc(O)cc1)c1ccccc1,train,5,0,1,84510 +pos,POS-C032994,O=C(/C=C/c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1)c1ccc(O)cc1O,train,5,0,1,314916 +pos,POS-C032995,O=C(/C=C/c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@](O)(CO)[C@H]2O)cc1)c1ccc(O)cc1O,train,5,0,1,387483 +pos,POS-C032996,O=C(/C=C/c1ccc2ccc(C(F)(F)F)cc2n1)c1ccncc1,train,7,0,1,527046 +pos,POS-C032998,O=C(/C=C/c1ccc2ccccc2n1)c1ccncc1,train,8,0,1,156852 +pos,POS-C033002,O=C(/C=C/c1ccccc1)NCCc1ccccc1,train,8,0,1,467594 +pos,POS-C033004,O=C(/C=C/c1ccccc1)c1c(O)cc(O)cc1O,train,8,0,1,84653 +pos,POS-C033005,O=C(/C=C/c1ccccc1)c1ccc(O)cc1,train,5,0,1,84505 +pos,POS-C033006,O=C(/C=C/c1ccccc1O)c1ccccc1,train,5,0,1,84532 +pos,POS-C033007,O=C(/C=C/c1cccnc1)NCCCCC1CCN(C(=O)c2ccccc2)CC1,train,8,0,1,549520 +pos,POS-C033008,O=C(/C=C/c1cccnc1)c1ccncc1,train,6,0,1,36163 +pos,POS-C033009,O=C(/C=C/c1cncc(F)c1)c1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O,train,8,0,1,546645 +pos,POS-C033012,O=C(C#Cc1ccccc1)NCCOc1ccccc1Cc1ccccc1,train,5,0,1,548670 +pos,POS-C033013,O=C(C(CO)c1ccccc1)N(Cc1ccccc1F)C1CC1,train,8,0,1,252063 +pos,POS-C033014,O=C(C(NC(=O)N1CCCC2CC21)c1ccccc1)N1CCOCC1,train,5,0,1,267095 +pos,POS-C033015,O=C(C(O)C(O)c1nc2ccccc2[nH]1)N1CCN(c2ncccn2)CC1,train,8,0,1,219732 +pos,POS-C033018,O=C(C(O)c1cc(Cl)cc(Cl)c1)N1CCc2[nH]ncc2C1,train,5,0,1,453608 +pos,POS-C033020,O=C(C(O)c1cccc(C(F)(F)F)c1)N1CCn2ccnc2C1,train,8,0,1,87467 +pos,POS-C033023,O=C(C(c1ccccc1)c1ccccc1)N1CCCc2ccccc21,train,8,0,1,350348 +pos,POS-C033024,O=C(C(c1ccccc1)c1ccccc1)N1CCN(CC(O)COc2cccc3ncccc23)CC1,train,8,0,1,405924 +pos,POS-C033026,O=C(C(c1ccccc1)c1ccccc1)N1CCN(c2ccc(-c3ccco3)nn2)CC1,train,5,0,1,384237 +pos,POS-C033027,O=C(C(c1ccccc1)c1ccccc1)N1CCc2[nH]c3ccccc3c2C1,train,5,0,1,374400 +pos,POS-C033028,O=C(C(c1ccccc1)n1cccn1)N1CCC(N2CCNCC2)C1,train,8,0,1,267521 +pos,POS-C033029,O=C(C(c1ccccc1)n1sc2ccccc2c1=O)N1C[C@H](CO)[C@@H](CO)C1,train,8,0,1,313241 +pos,POS-C033030,O=C(C1=C(N2CCCC2)CCc2ccccc21)c1ccccc1Cl,train,5,0,1,307907 +pos,POS-C033031,O=C(C1=C(O)C(=O)N(CCOCCO)C1c1ccccn1)c1cccs1,train,16,0,1,211042 +pos,POS-C033032,O=C(C1=C(c2ccccc2)SCCO1)N(Cc1cccc2ccccc12)c1ccccn1,train,8,0,1,390841 +pos,POS-C033033,O=C(C1=C2c3ccccc3S(=O)(=O)N2CC1)N1CCOCC1,train,10,0,1,93752 +pos,POS-C033034,O=C(C1=NN(c2ccccc2)C2(SCC(=O)N2c2ccccc2)S1)c1cccs1,train,4,0,1,302953 +pos,POS-C033036,O=C(C1CC(=O)N(C2CCOCC2)C1)N1CCC(c2ccc3cccnc3n2)CC1,train,8,0,1,357915 +pos,POS-C033038,O=C(C1CC(=O)N(c2cc(Cl)cc(Cl)c2)C1)N1CC(C2CCOCC2)C1,train,5,0,1,257936 +pos,POS-C033039,O=C(C1CC(=O)N(c2ccc(Cl)cc2)C1)N1CCC(CSc2ccccn2)CC1,train,8,0,1,337107 +pos,POS-C033043,O=C(C1CC(F)(F)C1)N1CCC(COc2ccc3nc(C4CC4)cn3n2)CC1,train,8,0,1,291838 +pos,POS-C033044,O=C(C1CC(c2ccccc2)=NO1)N1CCCC1c1cccnc1,train,8,0,1,249046 +pos,POS-C033045,O=C(C1CC1(c1ccccc1)c1ccccc1)N1CCCCC1,train,9,0,1,316386 +pos,POS-C033046,O=C(C1CC1)N1CCC2CN(c3ccc(C(F)(F)F)cn3)CC21,train,8,0,1,134002 +pos,POS-C033047,O=C(C1CC1)N1CCCC(c2nc(Cc3ccc4[nH]ncc4c3)no2)C1,train,8,0,1,257173 +pos,POS-C033050,O=C(C1CC1)N1CCCc2ccc(NS(=O)(=O)c3ccc(Br)cc3)cc21,train,5,0,1,533277 +pos,POS-C033053,O=C(C1CC1)N1CCN(Cc2csc(-c3ccccc3)n2)CC1,train,5,0,1,221817 +pos,POS-C033054,O=C(C1CC1)N1CCN(Cc2nc(-c3ccco3)cs2)CC1,train,5,0,1,138166 +pos,POS-C033055,O=C(C1CC1)N1CCN(c2nccc(C(F)(F)F)n2)CC1,train,8,0,1,43189 +pos,POS-C033056,O=C(C1CC1)N1CCN(c2ncnc3ccc(F)cc23)CC1,train,8,0,1,517288 +pos,POS-C033058,O=C(C1CC1)N1CC[C@@H](Cc2n[nH]c(=O)n2-c2ccc(-c3ccc4occc4c3)cc2)C1,train,8,0,1,494892 +pos,POS-C033059,O=C(C1CC1)N1CCc2ccc(S(=O)(=O)NCc3ccn[nH]3)cc21,train,5,0,1,135923 +pos,POS-C033062,O=C(C1CC12CCCc1ccccc12)N1CCCC(N2CCNCC2=O)C1,train,5,0,1,344241 +pos,POS-C033065,O=C(C1CC1c1c(F)cccc1F)N1CCC(N2CCS(=O)(=O)CC2)CC1,train,5,0,1,480587 +pos,POS-C033066,O=C(C1CC1c1ccc(Cl)cc1Cl)N1CCCC(N2CCNCC2=O)C1,train,5,0,1,261167 +pos,POS-C033067,O=C(C1CC1c1ccc2ccccc2c1)N1CCn2c(nnc2C2CCCC2)C1,train,7,0,1,493955 +pos,POS-C033068,O=C(C1CC2CCC1C2)N1CCN(C(=O)C2CC3CCC2C3)CC1,train,5,0,1,300830 +pos,POS-C033069,O=C(C1CC2CCC1C2)N1CCN(c2cccc(Cl)c2)CC1,train,8,0,1,226720 +pos,POS-C033070,O=C(C1CC=CCC1)N(CCc1cccs1)Cc1ccoc1,train,8,0,1,222666 +pos,POS-C033071,O=C(C1CC=CCC1)N(Cc1ccccc1)Cc1ccccc1,train,8,0,1,316352 +pos,POS-C033072,O=C(C1CC=CCC1)N(Cc1cccs1)C1CCOCC1,train,8,0,1,191681 +pos,POS-C033073,O=C(C1CC=CCC1)N1CC(S(=O)(=O)c2ccc(F)cc2)C1,train,8,0,1,134357 +pos,POS-C033074,O=C(C1CC=CCC1)N1CCC(COc2ccncc2Cl)CC1,train,8,0,1,226782 +pos,POS-C033075,O=C(C1CC=CCC1)N1CCC(S(=O)(=O)Cc2ccco2)C1,train,8,0,1,147503 +pos,POS-C033076,O=C(C1CCC(C(=O)N2CCCCC2)CC1)N1CCCCC1,train,8,0,1,477405 +pos,POS-C033077,O=C(C1CCC(F)(F)CC1)N1CC(n2cnc3ccccc32)C1,train,13,0,1,468500 +pos,POS-C033078,O=C(C1CCC(F)(F)CC1)N1CCC(C(=O)O)(c2ccccc2)C1,train,8,0,1,220336 +pos,POS-C033081,O=C(C1CCC(OCC2CCCO2)CC1)N1CCC(c2ccccc2)CC1,train,8,0,1,548205 +pos,POS-C033082,O=C(C1CCC1)N1CCC(Oc2ccc(Br)cn2)C1,train,5,0,1,454403 +pos,POS-C033083,O=C(C1CCC1)N1CCC(c2ccccc2Cl)S(=O)(=O)CC1,train,5,0,1,463142 +pos,POS-C033084,O=C(C1CCC1)N1CCC(c2cnn(-c3ccccc3)c2)CC1,train,16,0,2,261721 +pos,POS-C033085,O=C(C1CCC1)N1CCCC1Cn1cnc2ccccc21,train,8,0,1,182805 +pos,POS-C033086,O=C(C1CCCC1)N(Cc1cccnc1)c1nc2ccc(F)cc2s1,train,5,0,1,478440 +pos,POS-C033088,O=C(C1CCCC1)N1CCC(S(=O)(=O)Cc2ccco2)CC1,train,8,0,1,152080 +pos,POS-C033089,O=C(C1CCCC1)N1CCC(c2noc(-c3ccccc3)n2)CC1,train,8,0,1,480502 +pos,POS-C033090,O=C(C1CCCC1)N1CCCC1c1nc(-c2cccc(Cl)c2)no1,train,8,0,1,216123 +pos,POS-C033095,O=C(C1CCCC2CC21)N1CCC2(C1)CN(c1ncc3c(n1)COC3)C2,train,8,0,1,296793 +pos,POS-C033098,O=C(C1CCCCC1)N1CCCC(c2nc3ccccc3[nH]2)C1,train,8,0,1,266720 +pos,POS-C033101,O=C(C1CCCCN1C(=O)c1ccc(N2CCCC2)nn1)N1CCOCC1,train,5,0,1,536538 +pos,POS-C033102,O=C(C1CCCCN1Cc1cc(-c2ccccc2)no1)N1CCOCC1,train,8,0,1,484346 +pos,POS-C033104,O=C(C1CCCCO1)N1CC2CN(c3ncccn3)CC2C1,train,7,0,1,149057 +pos,POS-C033105,O=C(C1CCCCO1)N1CCC(COc2ccc3nnc(C4CC4)n3n2)C1,train,8,0,1,267729 +pos,POS-C033107,O=C(C1CCCCO1)N1CCC(Cc2cccnc2)CC1,train,8,0,1,470908 +pos,POS-C033109,O=C(C1CCCN(Cc2ccccc2Cl)C1)N1CCSCC1,train,8,0,1,189408 +pos,POS-C033113,O=C(C1CCCN(Cc2nnc(C3CCOC3)o2)C1)N1CCSCC1,train,8,0,1,526797 +pos,POS-C033114,O=C(C1CCCN(c2ccc(-c3ccccc3)nn2)C1)N1CCN(C2CCCCC2)CC1,train,5,0,1,389180 +pos,POS-C033115,O=C(C1CCCN(c2ccc(-c3ccccc3)nn2)C1)N1CCN(c2ccccc2)CC1,train,8,0,1,386885 +pos,POS-C033116,O=C(C1CCCN(c2ccnc3ccccc23)C1)N1CCSCC1,train,6,0,1,262554 +pos,POS-C033117,O=C(C1CCCN(c2ccncc2Cl)C1)N1CCSCC1,train,6,0,1,105279 +pos,POS-C033118,O=C(C1CCCN(c2cnc3nccnc3c2)C1)N1CCC(Cc2ccccc2)CC1,train,8,0,1,379588 +pos,POS-C033119,O=C(C1CCCN(c2nc(C3CC3)ns2)C1)N1CCSCC1,train,8,0,1,111272 +pos,POS-C033123,O=C(C1CCCN1C(=O)Cc1ccccc1)N1CCC(n2ccnc2)CC1,train,8,0,1,543260 +pos,POS-C033124,O=C(C1CCCN1C(=O)Cc1ccccc1)N1CCCN(c2ncccc2F)CC1,train,8,0,1,356756 +pos,POS-C033125,O=C(C1CCCN1C(=O)OCc1ccccc1)N1CCOCC1,train,5,0,1,187224 +pos,POS-C033126,O=C(C1CCCN1C(=O)c1ccccc1)N1CCOCC1,train,5,0,1,142450 +pos,POS-C033127,O=C(C1CCCN1C(=O)c1ccccc1OC(F)F)N1CC(C2CCOCC2)C1,train,5,0,1,543047 +pos,POS-C033128,O=C(C1CCCN1S(=O)(=O)C1CC1)N1CCNCC1,train,5,0,1,33024 +pos,POS-C033129,O=C(C1CCCN1S(=O)(=O)c1ccccc1F)N1CCNCC1,train,5,0,1,459459 +pos,POS-C033130,O=C(C1CCCN1S(=O)(=O)c1cccs1)N1CCNCC1,train,8,0,1,50341 +pos,POS-C033131,O=C(C1CCCN1c1nnc(N2CCCC2=O)s1)N1CCN(c2ccccn2)CC1,train,8,0,1,295792 +pos,POS-C033132,O=C(C1CCCO1)N1CC(Cn2cc(Br)cn2)C1,train,5,0,1,28768 +pos,POS-C033133,O=C(C1CCCO1)N1CCC(N2CCC(Oc3ccc(C(F)(F)F)cn3)CC2)CC1,train,8,0,1,488540 +pos,POS-C033135,O=C(C1CCCO1)N1CCC(c2n[nH]c(=O)o2)CC1,train,5,0,1,30502 +pos,POS-C033136,O=C(C1CCCO1)N1N=C(c2ccco2)CC1c1ccc(Br)cc1,train,5,0,1,528260 +pos,POS-C033137,O=C(C1CCCOC1)N1CCC(OCc2ccccc2)CC1,train,8,0,1,476900 +pos,POS-C033140,O=C(C1CCCc2ccccc21)N1CCC(c2c[nH]c3ncccc23)CC1,train,8,0,1,354679 +pos,POS-C033141,O=C(C1CCN(C(=O)N2CCCC2)CC1)N1CCC(c2n[nH]c(=O)o2)CC1,train,5,0,1,236344 +pos,POS-C033143,O=C(C1CCN(Cc2cnn(-c3ccccc3)c2-n2cccc2)CC1)N1CCN(c2ccccc2)CC1,train,8,0,1,406321 +pos,POS-C033144,O=C(C1CCN(S(=O)(=O)c2ccc(-c3ccn[nH]3)o2)CC1)N1CCN(c2ccccn2)CC1,train,8,0,1,341449 +pos,POS-C033146,O=C(C1CCN(c2cc(N3CCCCC3)ncn2)CC1)N1CCCC1,train,7,0,1,272049 +pos,POS-C033147,O=C(C1CCN(c2ccc(-c3ccccc3)nn2)CC1)N1CCN(c2ccccc2F)CC1,train,8,0,1,386187 +pos,POS-C033148,O=C(C1CCN(c2ccc(F)cc2)C1=O)N1CCC(N2CCNC2=O)CC1,train,5,0,1,261615 +pos,POS-C033150,O=C(C1CCN(c2cnc(N3CCSCC3)nc2)CC1)N1CCC2(CC1)OCCO2,train,5,0,1,326540 +pos,POS-C033151,O=C(C1CCN(c2cnccn2)CC1)N1CCC[C@@H]1CO,train,5,0,1,111018 +pos,POS-C033153,O=C(C1CCN(c2nc3ccc(-c4cccnc4)nc3s2)CC1)N1CCCCC1,train,8,0,1,340193 +pos,POS-C033154,O=C(C1CCN(c2ncccc2-c2nc(-c3cccc(F)c3)no2)CC1)N1CCC2(CC1)OCCO2,train,5,0,1,386203 +pos,POS-C033155,O=C(C1CCN(c2ncccc2C(F)(F)F)CC1)N1CCOCC1,train,8,0,1,141640 +pos,POS-C033156,O=C(C1CCOCC1)N1CC(n2c(C3CC3)nc3ccccc32)C1,train,7,0,1,480485 +pos,POS-C033158,O=C(C1CCOCC1)N1CCCCC(c2ccc(F)cc2)C1,train,12,0,1,531355 +pos,POS-C033159,O=C(C1CCc2[nH]ncc2C1)N1CCCC1c1ccccc1,train,8,0,1,220727 +pos,POS-C033160,O=C(C1CCc2[nH]ncc2C1)N1CCN(CCOc2ccccc2)CC1,train,5,0,1,296817 +pos,POS-C033161,O=C(C1CCc2ccccc2O1)N1CC(N2CC3CCCC3C2)C1,train,8,0,1,296543 +pos,POS-C033162,O=C(C1CCc2ccccc2O1)N1CCC(COc2ccc(C3CC3)nn2)CC1,train,8,0,1,547528 +pos,POS-C033163,O=C(C1CCc2cn[nH]c2C1)N1CCCC(Cn2ccnn2)C1,train,8,0,1,520669 +pos,POS-C033164,O=C(C1CCc2n[nH]nc2C1)N1CCn2c(cnc2C(F)(F)F)C1,train,5,0,1,63691 +pos,POS-C033165,O=C(C1CCc2nc[nH]c2C1)N1CCC(Cc2ccccc2)C1,train,8,0,1,261759 +pos,POS-C033166,O=C(C1CCc2nncn2C1)N1CCC(C(F)(F)F)CC1,train,8,0,1,46670 +pos,POS-C033168,O=C(C1CN(CCn2nccn2)CCO1)N1CCSCC1,train,8,0,1,52299 +pos,POS-C033171,O=C(C1CN(Cc2ccccc2C(F)(F)F)CCO1)N1CCSCC1,train,8,0,1,182480 +pos,POS-C033172,O=C(C1CN(Cc2ccncc2)CCO1)N1CCSCC1,train,8,0,1,108496 +pos,POS-C033173,O=C(C1CN(Cc2nc3c(s2)CCC3)CCO1)N1CCCC1,train,9,0,1,150533 +pos,POS-C033174,O=C(C1CN(c2cccc(C(F)(F)F)n2)CCO1)N1CCCC1,train,8,0,1,98667 +pos,POS-C033175,O=C(C1CN(c2ccnc3ccccc23)CCO1)N1CCCC1,train,5,0,1,530573 +pos,POS-C033177,O=C(C1CN(c2nc3cc(Cl)ccc3o2)CCO1)N1CCCC1,train,5,0,1,462457 +pos,POS-C033180,O=C(C1CN(c2ncc(F)cn2)CCO1)N1CCSCC1,train,8,0,1,46802 +pos,POS-C033181,O=C(C1CN(c2nccn3nc(C4CC4)cc23)CCO1)N1CCCC1,train,8,0,1,229419 +pos,POS-C033182,O=C(C1CN(c2nnc(C3CC3)s2)CCO1)N1CCSCC1,train,8,0,1,455259 +pos,POS-C033183,O=C(C1COc2ccccc21)N1CCC(C(=O)O)(C(F)(F)F)C1,train,5,0,1,87588 +pos,POS-C033184,O=C(C1COc2ccccc2C1)N1CCC(C(=O)O)(C(F)(F)F)C1,train,5,0,1,126367 +pos,POS-C033185,O=C(C1COc2ccccc2O1)N1CC(OCC2CCOC2)C1,train,8,0,1,525876 +pos,POS-C033189,O=C(C1CSCN1C(=O)CC1CCc2ccccc2C1)N1CCCC1,train,8,0,1,296565 +pos,POS-C033191,O=C(C1Cc2ccccc2CN1C(=O)Cc1ccc(C(F)F)cc1)N1CCCC1,train,5,0,1,353214 +pos,POS-C033193,O=C(C1OC1/C=C/c1ccc2c(c1)OCO2)N1CCCCC1,train,5,0,1,468862 +pos,POS-C033194,O=C(C1OCCc2ccccc21)N1CCC(Oc2cnccn2)C1,train,5,0,1,213768 +pos,POS-C033195,O=C(C1OCCc2ccccc21)N1CCC(c2ccc3cccnc3n2)CC1,train,5,0,1,547017 +pos,POS-C033198,O=C(CC(F)(F)F)Nc1cccc(-c2cn3c(n2)CCCC3)c1,train,7,0,1,516741 +pos,POS-C033199,O=C(CC(NC1CCCC1)C(=O)O)Nc1cccc(Cl)c1,train,5,0,1,101967 +pos,POS-C033200,O=C(CC(NCCc1ccccc1)C(=O)O)Nc1ccc(OC(F)F)cc1,train,7,0,1,251579 +pos,POS-C033202,O=C(CC(c1ccccc1)c1ccccc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1,train,8,0,1,410417 +pos,POS-C033206,O=C(CC(c1ccccc1)c1ccccc1)Nc1cc(N2CCOCC2)ncn1,train,7,0,1,353718 +pos,POS-C033207,O=C(CC(c1ccccc1)c1ccccc1)Nc1cccnc1Cl,train,5,0,1,276141 +pos,POS-C033209,O=C(CC(c1ccccc1)n1cccc1)Nc1ccc(Cl)cn1,train,8,0,1,203164 +pos,POS-C033210,O=C(CC(c1ccccc1)n1cccc1)Nc1ccc(Cl)nc1,train,8,0,1,203151 +pos,POS-C033212,O=C(CC(c1ccsc1)n1cccc1)NCCc1cnc[nH]1,train,8,0,1,518214 +pos,POS-C033213,O=C(CC(c1ccsc1)n1cccc1)NCCc1nc(-c2ccccn2)no1,train,5,0,1,482161 +pos,POS-C033214,O=C(CC(c1ccsc1)n1cccc1)NCCn1cccn1,train,8,0,1,518103 +pos,POS-C033215,O=C(CC(c1ccsc1)n1cccc1)NCCn1ccnc1,train,8,0,1,518132 +pos,POS-C033216,O=C(CC(c1ccsc1)n1cccc1)NCc1ccccn1,train,8,0,1,168485 +pos,POS-C033220,O=C(CC1(Cn2cnnn2)CCCCC1)NCCc1c[nH]c2ccc(Cl)cc12,train,5,0,1,294451 +pos,POS-C033221,O=C(CC1(O)C(=O)N(Cc2ccc3c(c2)OCO3)c2ccccc21)c1ccccn1,train,8,0,1,348234 +pos,POS-C033223,O=C(CC1(O)C(=O)Nc2ccccc21)CC1(O)C(=O)Nc2ccccc21,train,5,0,1,241808 +pos,POS-C033224,O=C(CC1(O)C(=O)Nc2ccccc21)c1ccc2ccccc2c1,train,5,0,1,275009 +pos,POS-C033225,O=C(CC1(O)CCCCC1)NCCc1nc(=O)o[nH]1,train,5,0,1,450697 +pos,POS-C033226,O=C(CC1(c2ccccc2)C2CC3CC1CC(C2)C3O)N1CC(O)C1,train,5,0,1,323735 +pos,POS-C033227,O=C(CC1(n2cccc2)CCCCC1)N1CCN(Cc2cccnc2)CC1,train,8,0,1,345068 +pos,POS-C033230,O=C(CC1(n2cccc2)CCOCC1)Nc1n[nH]c(CCC2CCCC2)n1,train,8,0,1,485053 +pos,POS-C033231,O=C(CC1(n2cccc2)CCSCC1)NC(c1ccccc1)c1nc2ccccc2[nH]1,train,7,0,1,550422 +pos,POS-C033232,O=C(CC1=CCCCC1)NC(Cc1c[nH]c2ccccc12)C(=O)O,train,5,0,1,259044 +pos,POS-C033235,O=C(CC1CC(F)(F)C1)N1CCC(n2cnc3ccccc3c2=O)CC1,train,8,0,1,255070 +pos,POS-C033237,O=C(CC1CC1)N1CCC(COc2ccncc2Cl)CC1,train,5,0,1,144766 +pos,POS-C033238,O=C(CC1CC1)N1CCC(n2nnc3ccsc3c2=O)CC1,train,10,0,2,100264 +pos,POS-C033239,O=C(CC1CC1)NCC(O)c1ccc(-c2cccs2)cc1,train,5,0,1,177925 +pos,POS-C033240,O=C(CC1CC1)NS(=O)(=O)N1CCc2sccc2C1,train,5,0,1,505943 +pos,POS-C033241,O=C(CC1CC2CCC(C1)N2)N1CCN(C(=O)C2CCCO2)CC1,train,8,0,1,237370 +pos,POS-C033243,O=C(CC1CC2CCC(C1)N2)Nc1ccc2nc(-c3ccco3)[nH]c2c1,train,5,0,1,287586 +pos,POS-C033246,O=C(CC1CCCC(=O)N1)NCc1nnc(C2CC2)n1C1CC1,train,8,0,1,151494 +pos,POS-C033247,O=C(CC1CCCC(=O)N1)Nc1ccc(Oc2ccccc2F)nc1,train,8,0,1,209580 +pos,POS-C033248,O=C(CC1CCCC(=O)N1)Nc1cn(-c2ccccc2)nn1,train,5,0,1,97396 +pos,POS-C033249,O=C(CC1CCCC(=O)N1)Nc1nn(CC(F)(F)F)cc1Cl,train,8,0,1,26236 +pos,POS-C033251,O=C(CC1CCCC1)N(CCc1cccs1)Cc1ccoc1,train,13,0,2,229671 +pos,POS-C033252,O=C(CC1CCCC1)N1CC(c2nc(-c3ncccn3)no2)C1,train,13,0,1,139987 +pos,POS-C033254,O=C(CC1CCCC1)N1CCC(N2CCNCC2)C1,train,8,0,1,115013 +pos,POS-C033256,O=C(CC1CCCC1)N1CCCCC1c1nncn1CC1CC1,train,5,0,1,236930 +pos,POS-C033257,O=C(CC1CCCC1)N1CCN(CC(O)c2cccs2)CC1,train,8,0,1,195597 +pos,POS-C033260,O=C(CC1CCCC1)NC1CCC(c2nc(CC3CC3)no2)CC1,train,8,0,1,271792 +pos,POS-C033261,O=C(CC1CCCC1)NCC1CCN(C2CCOCC2)CC1,train,5,0,1,477434 +pos,POS-C033262,O=C(CC1CCCC1)NCCn1nc(-c2ccc(Cl)cc2)ccc1=O,train,5,0,1,258054 +pos,POS-C033263,O=C(CC1CCCC1)NCCn1ncc2c(=O)n(Cc3cccc(Cl)c3)cnc21,train,8,0,1,316927 +pos,POS-C033264,O=C(CC1CCCC1)NCc1cc(-c2ccc3c(c2)OCO3)on1,train,8,0,1,217955 +pos,POS-C033265,O=C(CC1CCCC1)Nc1c(C(=O)Nc2ccc3c(c2)OCO3)oc2ccccc12,train,5,0,1,491822 +pos,POS-C033267,O=C(CC1CCCCC1)N1CCCSCC1CN1CCOCC1,train,8,0,1,238051 +pos,POS-C033268,O=C(CC1CCCCC1)NC(Cc1ccccc1)C(=O)N1CCN(c2ccccn2)CC1,train,8,0,1,388745 +pos,POS-C033269,O=C(CC1CCCCC1)NC1CCC(C(=O)NCc2ccccn2)CC1,train,8,0,1,326341 +pos,POS-C033271,O=C(CC1CCCCC1)NCC1CC(=O)N(c2ccccc2)C1,train,8,0,1,536172 +pos,POS-C033272,O=C(CC1CCCCC1)Nc1cccc(-n2cnnn2)c1,train,5,0,1,103660 +pos,POS-C033273,O=C(CC1CCCCC1)Nc1cccc2[nH]ccc12,train,8,0,1,142155 +pos,POS-C033276,O=C(CC1CCCNCC1)NCc1ccc[nH]c1=O,train,8,0,1,76748 +pos,POS-C033277,O=C(CC1CCCO1)NCCc1c[nH]c2ncccc12,train,8,0,1,102702 +pos,POS-C033278,O=C(CC1CCCS(=O)(=O)C1)N1CCC(Cc2ccccc2)CC1,train,8,0,1,270923 +pos,POS-C033279,O=C(CC1CCCS(=O)(=O)C1)N1CCCC1CN1CCCCC1,train,8,0,1,197704 +pos,POS-C033280,O=C(CC1CCN(C(=O)NCc2ccccc2)CC1)N1CCCC1,train,8,0,1,270064 +pos,POS-C033282,O=C(CC1CCN(CC2CC2)CC1)c1ccc(F)cc1,train,8,0,1,525900 +pos,POS-C033283,O=C(CC1CCN(c2nnc(-c3ccon3)s2)CC1)NC1CCCC1,train,5,0,1,470529 +pos,POS-C033286,O=C(CC1CCS(=O)(=O)C1)NNC(=O)C1CCCCC1,train,5,0,1,52870 +pos,POS-C033287,O=C(CC1CCS(=O)(=O)C1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,train,5,0,1,469081 +pos,POS-C033288,O=C(CC1CCS(=O)(=O)C1)Nc1ccc(Br)cn1,train,5,0,1,504358 +pos,POS-C033289,O=C(CC1CCc2ccccc2C1)N1CCC(c2nnc3n2CCNC3)CC1,train,8,0,1,344579 +pos,POS-C033290,O=C(CC1CNC2CCCCC12)Nc1cncc(-c2ccn[nH]2)c1,train,5,0,1,228988 +pos,POS-C033293,O=C(CC1CSc2nc3c(c(=O)n21)CCCC3)N1CCOCC1,train,5,0,1,145754 +pos,POS-C033294,O=C(CC1CSc2nccc(=O)n21)NC1CCCCCC1,train,5,0,1,108491 +pos,POS-C033296,O=C(CC1CSc2nccc(=O)n21)NCc1cccnc1,train,8,0,1,61982 +pos,POS-C033297,O=C(CC1NC(=O)N(CCc2ccccc2)C1=O)N[C@H](CO)Cc1ccccc1,train,5,0,1,339761 +pos,POS-C033299,O=C(CC1Nc2cccc3cccc(c23)NC1=O)Nc1ccc(OC(F)F)cc1,train,5,0,1,304049 +pos,POS-C033300,O=C(CC1Nc2ccccc2NC1=O)NCCc1ccccc1,train,5,0,1,473943 +pos,POS-C033301,O=C(CC1OCCc2ccccc21)NCc1ccccc1,train,8,0,1,215344 +pos,POS-C033302,O=C(CC1OCCc2ccccc21)NS(=O)(=O)c1ccccc1,train,5,0,1,169627 +pos,POS-C033304,O=C(CC1Sc2ccccc2NC1=O)NCc1cccnc1,train,5,0,1,124190 +pos,POS-C033305,O=C(CC1Sc2ccccc2NC1=O)Nc1nncs1,train,5,0,1,22046 +pos,POS-C033307,O=C(CC=Cc1ccccc1F)N[C@H]1CCN(c2cc(=O)[nH]c(=O)[nH]2)C1,train,8,0,1,213324 +pos,POS-C033309,O=C(CCC(=O)N/N=C/c1ccc[nH]1)N/N=C/c1ccc[nH]1,train,10,0,1,67468 +pos,POS-C033310,O=C(CCC(=O)N1CC(c2nc(-c3cnccn3)no2)C1)c1ccccc1,train,5,0,1,244136 +pos,POS-C033311,O=C(CCC(=O)N1CCC(N2CCC(Oc3ccccc3F)CC2)CC1)c1ccccc1,train,8,0,1,387823 +pos,POS-C033313,O=C(CCC(=O)N1CCC(c2ccccc2)=N1)N1CCCC(Cn2ccnn2)C1,train,8,0,1,322272 +pos,POS-C033314,O=C(CCC(=O)N1CCCC1c1nc2ccccc2s1)NCCc1c[nH]c2ccccc12,train,8,0,1,377307 +pos,POS-C033315,O=C(CCC(=O)N1CCc2sccc2C1)NC(C(=O)O)c1ccccc1F,train,5,0,1,533318 +pos,POS-C033317,O=C(CCC(=O)Nc1ccccc1)NNC(=O)c1ccco1,train,5,0,1,90905 +pos,POS-C033319,O=C(CCC(=O)Nc1noc2ccccc12)Nc1ccc(F)cc1,train,5,0,1,159479 +pos,POS-C033320,O=C(CCC(=O)c1ccc2c(c1)OCCO2)c1ccccc1,train,5,0,1,205243 +pos,POS-C033321,O=C(CCC(=O)c1ccccc1)NCCc1c[nH]c2ccccc12,train,8,0,1,282432 +pos,POS-C033325,O=C(CCC(F)(F)F)N1CCN(S(=O)(=O)Cc2ccccc2)CC1,train,4,0,1,102303 +pos,POS-C033326,O=C(CCC(F)(F)F)NCCN1c2ccccc2N(C2CC2)S1(=O)=O,train,5,0,1,98692 +pos,POS-C033327,O=C(CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O)OCCCCO[N+](=O)[O-],train,13,0,1,396692 +pos,POS-C033328,O=C(CCC1CCC1)NCc1ccc(C(=O)O)cc1,train,5,0,1,104566 +pos,POS-C033330,O=C(CCC1CCCC1)N1CCCN(c2nnc3ccccn23)CC1,train,8,0,1,270578 +pos,POS-C033331,O=C(CCC1CCCC1)N1CCN(C(=O)c2ccco2)CC1,train,5,0,1,192602 +pos,POS-C033332,O=C(CCC1CCCC1)NCC(=O)N1CCCC2(C1)OCc1ccccc12,train,8,0,1,345031 +pos,POS-C033333,O=C(CCC1CCCC1)NCC1CC(=O)N(Cc2ccc(F)cc2)C1,train,8,0,1,297645 +pos,POS-C033334,O=C(CCC1CCCC1)NCCCS(=O)(=O)N1CCN(c2ccc(F)cc2)CC1,train,8,0,1,326589 +pos,POS-C033335,O=C(CCC1CCCC1)Nc1ccc(C(=O)c2ccccc2)cc1,train,8,0,1,316497 +pos,POS-C033337,O=C(CCC1CCCC1)Nc1nc(-c2ccc(F)cc2)cs1,train,8,0,1,174834 +pos,POS-C033338,O=C(CCC1CCCC1)Nc1nc2ccc(Cl)cc2s1,train,5,0,1,95198 +pos,POS-C033340,O=C(CCC1CCCCC1)N1CCN(C(=O)C2CCS(=O)(=O)C2)CC1,train,5,0,1,237730 +pos,POS-C033341,O=C(CCC1CCCCC1)NCc1ccc(Cl)c(Cl)c1,train,8,0,1,144743 +pos,POS-C033342,O=C(CCC1CCCCC1)Nc1cccc(Br)c1,train,5,0,1,105074 +pos,POS-C033343,O=C(CCC1CCCCC1)Nc1cccc(N2CCCC2)c1,train,5,0,1,271121 +pos,POS-C033344,O=C(CCC1CCCCCC1)N1CCC(c2cnco2)CC1,train,5,0,1,236679 +pos,POS-C033345,O=C(CCC1CCCCO1)N1CCN(c2cc(C3CC3)[nH]n2)CC1,train,8,0,1,532044 +pos,POS-C033346,O=C(CCC1CCCNC1)NCc1ccccc1C(=O)O,train,5,0,1,148226 +pos,POS-C033347,O=C(CCC1CCCO1)Nc1nc2ccc(Cl)cc2s1,train,8,0,1,62942 +pos,POS-C033349,O=C(CCC1CCNC1)N1CCC(COCc2ccccc2)C1,train,8,0,1,271160 +pos,POS-C033350,O=C(CCC1CCNC1)NC1CC(=O)N(c2cccc(C(F)(F)F)c2)C1,train,5,0,1,223674 +pos,POS-C033351,O=C(CCC1CCNC1)NC1CCN(c2cccc(Cl)c2)C1=O,train,8,0,1,185889 +pos,POS-C033352,O=C(CCC1CCNC1)NCCc1ccc2c(c1)OCCO2,train,5,0,1,192469 +pos,POS-C033353,O=C(CCC1CCNC1)NCCn1c(=O)[nH]c2ccccc21,train,5,0,1,148897 +pos,POS-C033354,O=C(CCC1CCNC1)Nc1cc(-c2cc(F)cc(F)c2)[nH]n1,train,5,0,1,133755 +pos,POS-C033355,O=C(CCC1CCNC1)Nc1ccc(-c2nccs2)cc1,train,5,0,1,139632 +pos,POS-C033356,O=C(CCC1CCNC1)Nc1ccc(-n2cccn2)cc1,train,5,0,1,143269 +pos,POS-C033359,O=C(CCC1CCNC1)Nc1ccc2nc(C3CC3)sc2c1,train,8,0,1,184059 +pos,POS-C033363,O=C(CCC1CCOC1)N1CCOCC1c1noc(-c2ccccc2)n1,train,8,0,1,262444 +pos,POS-C033366,O=C(CCC1NC(=O)c2ccccc2NC1=O)NCC(c1ccc(F)cc1)c1c[nH]c2ccccc12,train,8,0,1,397941 +pos,POS-C033367,O=C(CCC1NC(=O)c2ccccc2NC1=O)NCC(c1ccccc1)c1c[nH]c2ccccc12,train,5,0,1,398107 +pos,POS-C033368,O=C(CCCC/C=C/c1ccc2c(c1)OCO2)N1CCCCC1,train,8,0,1,536012 +pos,POS-C033369,O=C(CCCCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I,train,5,0,1,481226 +pos,POS-C033370,O=C(CCCCCC/C=C/c1ccc2c(c1)OCO2)N1CCCCC1,train,8,0,1,325643 +pos,POS-C033371,O=C(CCCCCCC(=O)N/N=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1)NO,train,8,0,1,496965 +pos,POS-C033372,O=C(CCCCCCC(=O)Nc1ccc(CNC(=O)OCCOCCOCCOC(=O)NCCOCCOCCCCCCCl)cc1)NO,train,6,0,1,413574 +pos,POS-C033373,O=C(CCCCCCC(=O)Nc1ccc(CN[C@H](C(=O)OC2CCCC2)c2ccccc2)cc1)NO,train,8,0,1,400600 +pos,POS-C033374,O=C(CCCCCCC(=O)Nc1ccc([C@H]2O[C@@H](CSc3nc(-c4ccccc4)c(-c4ccccc4)o3)C[C@@H](c3ccc(CO)cc3)O2)cc1)NO,train,8,0,1,420012 +pos,POS-C033375,O=C(CCCCCCC(=O)Nc1ccccc1)NO,train,16,0,1,511154 +pos,POS-C033376,O=C(CCCCCCC(=O)Nc1cccnc1)NO,train,8,0,1,50291 +pos,POS-C033377,O=C(CCCCCCCC(=O)NCCO)NCCO,train,8,0,1,53924 +pos,POS-C033378,O=C(CCCCCCCCc1ccccc1)c1c(O)cc(O)cc1O,train,5,0,1,543357 +pos,POS-C033380,O=C(CCCCCCNC(=O)c1cnc(N(c2ccccc2)c2ccccc2Cl)nc1)NO,train,5,0,1,366973 +pos,POS-C033381,O=C(CCCCCN1C(=O)c2cccc3cccc(c23)C1=O)NO,train,30,0,1,210765 +pos,POS-C033382,O=C(CCCCCN1C(=O)c2ccccc2C1=O)NC1CCCC1,train,8,0,1,264208 +pos,POS-C033383,O=C(CCCCCNC(=O)c1cnccn1)NC(Cc1ccccc1)c1nc2ccccc2[nH]1,train,8,0,1,551133 +pos,POS-C033384,O=C(CCCCCn1c(=O)[nH]c2ccccc2c1=O)N1CCc2ccccc2C1,train,8,0,1,354885 +pos,POS-C033385,O=C(CCCCCn1cc(Nc2ncc(Cl)c(Nc3ccc(Cl)cc3)n2)cn1)NO,train,8,0,1,254732 +pos,POS-C033386,O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCCCCC(=O)ON1C(=O)CC(S(=O)(=O)O)C1=O,train,5,0,1,485153 +pos,POS-C033387,O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCOCCOCCOCCOCCC(=O)NCCC(=O)N1Cc2ccccc2C#Cc2ccccc21,train,8,0,1,418993 +pos,POS-C033388,O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCc1ccc(O)cc1,train,5,0,1,233335 +pos,POS-C033390,O=C(CCCN1C(=O)CSc2ncccc21)N1CCN(c2ccccn2)CC1,train,8,0,1,290598 +pos,POS-C033393,O=C(CCCN1CC=C(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1,train,13,0,1,545162 +pos,POS-C033395,O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1,train,16,0,1,315005 +pos,POS-C033397,O=C(CCCN1CCC2(CC1)C(=O)NCN2c1ccccc1)c1ccc(F)cc1,train,8,0,1,355569 +pos,POS-C033398,O=C(CCCN1CCC2(CC1)CC(=O)c1ccsc12)c1ccc(F)cc1,train,5,0,1,312919 +pos,POS-C033400,O=C(CCCN1CCOC(c2ccccc2)C1)c1ccc(F)cc1,train,8,0,1,286671 +pos,POS-C033401,O=C(CCCN1CCc2ccccc2CC1)c1ccc(F)cc1,train,8,0,1,286658 +pos,POS-C033402,O=C(CCCNC(=O)N1CC(=O)Nc2ccccc21)NCc1ccc2c(c1)OCO2,train,8,0,1,542232 +pos,POS-C033403,O=C(CCCNC(=O)c1cnccn1)NC(Cc1ccccc1)c1nc2ccccc2[nH]1,train,8,0,1,493765 +pos,POS-C033404,O=C(CCCOc1ccc(Cl)cc1Cl)N1CCCC1,train,5,0,1,68026 +pos,POS-C033405,O=C(CCCOc1ccc(Cl)cc1Cl)NC1CCCCCC1,train,5,0,1,526083 +pos,POS-C033406,O=C(CCCOc1ccc(Cl)cc1Cl)NCC1CCCO1,train,5,0,1,101927 +pos,POS-C033408,O=C(CCCOc1ccc(Cl)cc1Cl)Nc1nccs1,train,8,0,1,506990 +pos,POS-C033409,O=C(CCCS(=O)(=O)c1ccc(F)cc1)Nc1cccc(Cl)c1Cl,train,5,0,1,515781 +pos,POS-C033410,O=C(CCCS(=O)(=O)c1ccccc1)NCc1ccccc1,train,5,0,1,178050 +pos,POS-C033411,O=C(CCCSc1ccc(NC(=O)C2CC2)nn1)NCc1ccccc1Cl,train,8,0,1,254997 +pos,POS-C033412,O=C(CCCSc1nc2sc3c(c2c(=O)[nH]1)CCCC3)NCCO,train,8,0,1,463632 +pos,POS-C033413,O=C(CCCc1c[nH]c2ccccc12)NCC(=O)NCc1ccco1,train,5,0,1,256335 +pos,POS-C033414,O=C(CCCc1c[nH]c2ccccc12)N[C@@H]1CC(Cn2ccnc2)C[C@H]1O,train,8,0,1,543268 +pos,POS-C033417,O=C(CCCc1ccccc1)N(CCc1cccs1)C1CC1,train,8,0,1,263592 +pos,POS-C033418,O=C(CCCc1ccccc1)NC1CCN(c2nnc3ccc(Cl)cn23)CC1,train,5,0,1,316905 +pos,POS-C033421,O=C(CCCc1ccccc1)NCc1ccc(-c2ccsc2)o1,train,5,0,1,250559 +pos,POS-C033422,O=C(CCCc1ccccc1)Nc1ccc2c(c1)C(=O)NCC2,train,5,0,1,252425 +pos,POS-C033425,O=C(CCCc1nc(-c2ccc(Cl)cc2)no1)Nc1nncs1,train,10,0,1,57490 +pos,POS-C033426,O=C(CCCc1nc(-c2ccccc2)no1)Nc1nccs1,train,5,0,1,88359 +pos,POS-C033428,O=C(CCCc1nc(=O)c2ccccc2[nH]1)Nc1ccncc1,train,8,0,1,467043 +pos,POS-C033432,O=C(CCCn1c(=O)[nH]c2ccc(Br)cc2c1=O)NCc1cccc(Cl)c1,train,5,0,1,242344 +pos,POS-C033433,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCCC1=CCCCC1,train,8,0,1,484405 +pos,POS-C033434,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,train,5,0,1,311467 +pos,POS-C033437,O=C(CCCn1cnc2ccccc2c1=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,train,5,0,1,491871 +pos,POS-C033438,O=C(CCCn1cncn1)N1CCn2nc(C3CC3)cc2C1,train,8,0,1,107178 +pos,POS-C033439,O=C(CCCn1cnnn1)N1CCCC1c1nc2ccccc2[nH]1,train,8,0,1,518905 +pos,POS-C033441,O=C(CCCn1cnnn1)Nc1ccc(Cn2cncn2)cc1,train,5,0,1,67648 +pos,POS-C033442,O=C(CCCn1cnnn1)Nc1nc2ccc(OC(F)(F)F)cc2s1,train,8,0,1,36881 +pos,POS-C033445,O=C(CCCn1nnc2ccccc2c1=O)Nc1ccc(C(F)(F)F)cc1,train,5,0,1,201695 +pos,POS-C033446,O=C(CCN1C(=O)NC2(CCCC2)C1=O)NCCc1ccc2c(c1)OCCO2,train,8,0,1,295205 +pos,POS-C033448,O=C(CCN1C(=O)c2ccccc2S1(=O)=O)Nc1cc(Cl)ccc1Cl,train,5,0,1,116863 +pos,POS-C033449,O=C(CCN1CCCC1=O)Nc1ccc2cc(Cl)cnc2n1,train,8,0,1,89486 +pos,POS-C033451,O=C(CCN1CCCCC1)Nc1c2c(cc3c1CCC3)CCC2,train,9,0,1,298701 +pos,POS-C033452,O=C(CCN1CCCCC1)Nc1ccc(C2CCCC2)cc1,train,8,0,1,271100 +pos,POS-C033453,O=C(CCN1CCN(C(=O)OCc2cc(Cl)cc(Cl)c2)CC1)c1ccc2[nH]c(=O)oc2c1,train,10,0,1,332237 +pos,POS-C033455,O=C(CCN1Cc2ccccc2C1)c1ccc2c(c1)OCCO2,train,5,0,1,250664 +pos,POS-C033456,O=C(CCNC(=O)C1CC(=O)N(Cc2ccccc2)C1)NCc1cccnc1,train,5,0,1,318401 +pos,POS-C033457,O=C(CCNC(=O)C1CCCN1C(=O)Cc1ccccc1)NCc1cccnc1,train,8,0,1,341172 +pos,POS-C033458,O=C(CCNC(=O)N1CCC(N2CCCC2)C1)N1CCN(c2ccccc2)CC1,train,5,0,1,346520 +pos,POS-C033460,O=C(CCNC(=O)N1CCc2sccc2C1)N1CCc2sccc2C1,train,8,0,1,220974 +pos,POS-C033462,O=C(CCNNC(=O)c1ccncc1)NCc1ccccc1,train,8,0,1,462748 +pos,POS-C033466,O=C(CCNc1cnc2cnccn12)Nc1ccc2c(c1)OCO2,train,8,0,1,124812 +pos,POS-C033467,O=C(CCNc1ncccn1)NCC(c1ccc(F)cc1)c1c[nH]c2ccccc12,train,8,0,1,350833 +pos,POS-C033468,O=C(CCNc1ncccn1)NCC(c1ccccc1)c1c[nH]c2ccccc12,train,8,0,1,492095 +pos,POS-C033469,O=C(CCNc1ncnc2nc[nH]c12)N[C@@H](CO)Cc1ccccc1,train,8,0,1,181657 +pos,POS-C033470,O=C(CCOCCCc1ccc(Cl)cc1)N1CCCCC1,train,8,0,1,470824 +pos,POS-C033471,O=C(CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(O)cc1,train,5,0,1,459883 +pos,POS-C033472,O=C(CCOc1ccccc1)N(Cc1ccccn1)c1nc2c(F)cccc2s1,train,5,0,1,544582 +pos,POS-C033473,O=C(CCOc1ccccc1F)N[C@@H]1CC(Cn2ccnc2)C[C@H]1O,train,8,0,1,223983 +pos,POS-C033475,O=C(CCSCCC(=O)NC1CCCC1)NC1CCCC1,train,16,0,1,154816 +pos,POS-C033476,O=C(CCSCCC(=O)Nc1cccc(F)c1)Nc1cccc(F)c1,train,5,0,1,472626 +pos,POS-C033477,O=C(CCSCc1nc(=O)c2ccccc2[nH]1)N1C2CCC1CC(O)C2,train,8,0,1,262336 +pos,POS-C033478,O=C(CCSc1ccc(Cl)cc1)NN=C1CCCCCC1,train,5,0,1,144822 +pos,POS-C033479,O=C(CCSc1ccc2ccccc2n1)Nc1ccc(F)cc1,train,8,0,1,201865 +pos,POS-C033480,O=C(CCSc1ccccn1)Nc1ccc(Br)cc1,train,5,0,1,453590 +pos,POS-C033481,O=C(CCSc1nc(-c2ccccc2)cs1)N1CCCC1,train,8,0,1,135402 +pos,POS-C033482,O=C(CCSc1nc(=O)c2ccccc2[nH]1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,train,8,0,1,331994 +pos,POS-C033483,O=C(CCSc1nc2cc(Cl)ccc2o1)N1CCCCC1,train,10,0,2,95063 +pos,POS-C033484,O=C(CCSc1nc2ccccc2o1)Nc1ccccc1Cl,train,8,0,1,118549 +pos,POS-C033485,O=C(CCSc1nnnn1-c1ccccc1)N1CCOCC1,train,5,0,1,69810 +pos,POS-C033487,O=C(CC[C@H](NC(=O)OCc1ccccc1)C(=O)O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1,train,8,0,1,412687 +pos,POS-C033489,O=C(CCc1c(-c2ccc(Cl)cc2)nc2ccccn12)NCc1ccc2c(c1)OCO2,train,8,0,1,362177 +pos,POS-C033490,O=C(CCc1c(-c2ccc(F)cc2)nc2ccccn12)NC1CC1,train,8,0,1,245596 +pos,POS-C033497,O=C(CCc1ccc(=O)[nH]c1)N1CCn2nc(C(F)(F)F)cc2C1,train,8,0,1,89973 +pos,POS-C033498,O=C(CCc1ccc(C(F)(F)F)cc1)N1CC(Cn2ccnc2)C1,train,8,0,1,170778 +pos,POS-C033499,O=C(CCc1ccc(CN[C@H](C(=O)OC2CCCC2)C2CCCCC2)cn1)NO,train,8,0,1,346457 +pos,POS-C033500,O=C(CCc1ccc(Cl)c(Cl)c1)N1CCC(n2ccnn2)C1,train,5,0,1,91918 +pos,POS-C033501,O=C(CCc1ccc(Cl)cc1Cl)N1C2C=CCC1CC2,train,8,0,1,129398 +pos,POS-C033502,O=C(CCc1ccc(F)c(Cl)c1)N1CC(Oc2ccncc2)C1,train,5,0,1,163249 +pos,POS-C033503,O=C(CCc1ccc(F)c(Cl)c1)N1CCC(c2cccs2)S(=O)(=O)CC1,train,5,0,1,212397 +pos,POS-C033505,O=C(CCc1ccc(O)c(O)c1)NCCCNCCCCNCCCNC(=O)CCc1ccc(O)c(O)c1,train,5,0,1,401156 +pos,POS-C033506,O=C(CCc1ccc(O)cc1)c1c(O)cc(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O,train,5,0,1,319039 +pos,POS-C033507,O=C(CCc1ccc2[nH]ccc2c1)NCc1ccc(F)c(Cl)c1,train,8,0,1,202936 +pos,POS-C033509,O=C(CCc1ccc2c(c1)CCO2)Nc1cc(F)ccc1F,train,5,0,1,161677 +pos,POS-C033510,O=C(CCc1ccc2c(c1)CCO2)Nc1ccccc1Cl,train,5,0,1,163660 +pos,POS-C033512,O=C(CCc1ccc2cc[nH]c2c1)NCc1cccc(Cl)c1,train,5,0,1,205667 +pos,POS-C033515,O=C(CCc1cccc(Br)c1)N[C@@H]1CC(Cn2ccnc2)C[C@H]1O,train,5,0,1,223236 +pos,POS-C033517,O=C(CCc1cccc(Cl)c1)N1CC(Cn2cc(Cl)cn2)C1,train,7,0,1,129330 +pos,POS-C033519,O=C(CCc1cccc(Cl)c1)N1CCC(c2ccsc2)C1,train,5,0,1,170456 +pos,POS-C033521,O=C(CCc1cccc(Cl)c1)NC1(c2ncccn2)CCOCC1,train,8,0,1,216071 +pos,POS-C033523,O=C(CCc1cccc(Cl)c1)NCC1COc2ccccc21,train,10,0,2,209021 +pos,POS-C033525,O=C(CCc1cccc(Cl)c1)NCc1nccnc1-c1ccco1,train,5,0,1,203242 +pos,POS-C033526,O=C(CCc1cccc(F)c1F)N1CCCC(c2n[nH]c(=O)o2)C1,train,5,0,1,130057 +pos,POS-C033528,O=C(CCc1ccccc1)N(CC(F)(F)F)C1CCOCC1,train,8,0,1,463165 +pos,POS-C033529,O=C(CCc1ccccc1)N(CCCN1CCOCC1)c1nc2ccccc2s1,train,8,0,1,547425 +pos,POS-C033530,O=C(CCc1ccccc1)N(Cc1cccs1)C1CCOCC1,train,5,0,1,263316 +pos,POS-C033533,O=C(CCc1ccccc1)N/N=C/c1cccc2ccccc12,train,8,0,1,277809 +pos,POS-C033535,O=C(CCc1ccccc1)N1CCC(Nc2ccncn2)CC1,train,9,0,1,475605 +pos,POS-C033536,O=C(CCc1ccccc1)N1CCC(O)(Cn2cnc3cc(Cl)ccc3c2=O)CC1,train,5,0,1,353132 +pos,POS-C033537,O=C(CCc1ccccc1)N1CCC(Oc2ccncc2Cl)CC1,train,8,0,1,534310 +pos,POS-C033538,O=C(CCc1ccccc1)N1CCC(c2nncn2C2CC2)CC1,train,5,0,1,264687 +pos,POS-C033541,O=C(CCc1ccccc1)NC1CC(=O)N(c2ccc(F)cc2)C1,train,8,0,1,478988 +pos,POS-C033542,O=C(CCc1ccccc1)NCC(c1ccco1)c1cccs1,train,8,0,1,250564 +pos,POS-C033544,O=C(CCc1ccccc1)NCCn1ccc(-c2ccsc2)n1,train,8,0,1,214287 +pos,POS-C033545,O=C(CCc1ccccc1)NCc1nc(C2CCC(F)(F)CC2)no1,train,5,0,1,474625 +pos,POS-C033546,O=C(CCc1ccccc1)NCc1nccc(N2CCOCC2)n1,train,8,0,1,225489 +pos,POS-C033547,O=C(CCc1ccccc1)NNC(=O)C(c1ccccc1)c1ccccc1,train,5,0,1,350913 +pos,POS-C033548,O=C(CCc1ccccc1)NNC(=O)c1ccccc1Br,train,5,0,1,122317 +pos,POS-C033549,O=C(CCc1ccccc1)Nc1c(-c2ccc(F)cc2)nc2ccccn12,train,8,0,1,329128 +pos,POS-C033550,O=C(CCc1ccccc1)Nc1ccc(CC(=O)NC2CC2)cc1,train,5,0,1,287056 +pos,POS-C033552,O=C(CCc1ccccc1)Nc1ccc2c(c1)Cc1ccccc1-2,train,8,0,1,330817 +pos,POS-C033554,O=C(CCc1ccccc1)Nc1ccccc1N1CCOCC1,train,9,0,1,258993 +pos,POS-C033555,O=C(CCc1ccccc1)Nc1cnc(-c2cccnc2)nc1,train,6,0,1,528086 +pos,POS-C033556,O=C(CCc1ccccc1)Nc1nc2ccc(Cl)cc2s1,train,5,0,1,118659 +pos,POS-C033557,O=C(CCc1ccccc1)Nc1nnc(COc2ccccc2)o1,train,5,0,1,207471 +pos,POS-C033558,O=C(CCc1ccccc1)Nc1sc2c(c1C(=O)O)CCCC2,train,5,0,1,215535 +pos,POS-C033560,O=C(CCc1ccccc1Br)N1CC(Cn2ccnc2)C1,train,8,0,1,133078 +pos,POS-C033561,O=C(CCc1ccccc1Br)N1CC(N2CC3CCCC3C2)C1,train,8,0,1,480681 +pos,POS-C033562,O=C(CCc1ccccc1Br)N1CCC(Oc2ncc(F)cn2)CC1,train,8,0,1,212219 +pos,POS-C033563,O=C(CCc1ccccc1Br)N1CCCN(C2CCOC2)CC1,train,8,0,1,476715 +pos,POS-C033564,O=C(CCc1ccccc1Br)NCc1ccsc1,train,5,0,1,60225 +pos,POS-C033568,O=C(CCc1ccccc1F)NC1CCN(c2nccs2)C1,train,8,0,1,462529 +pos,POS-C033569,O=C(CCc1ccccc1F)NCC(c1ccco1)c1ccco1,train,5,0,1,245908 +pos,POS-C033571,O=C(CCc1ccco1)Nc1cc(Br)cc(C(=O)O)c1,train,5,0,1,453390 +pos,POS-C033572,O=C(CCc1ccncc1)NC1CC2CCC(C1)N2,train,5,0,1,108146 +pos,POS-C033574,O=C(CCc1cnc[nH]1)N1CCC(O)(Cc2ccccc2F)CC1,train,8,0,1,223831 +pos,POS-C033575,O=C(CCc1cnccn1)NC1CCN(CC2CC2)CC1,train,8,0,1,464639 +pos,POS-C033576,O=C(CCc1cnccn1)NC1CCc2ccccc2C1,train,8,0,1,175217 +pos,POS-C033577,O=C(CCc1cncnc1)N1CCCCC1c1ncc(-c2cccc(F)c2)[nH]1,train,8,0,1,312836 +pos,POS-C033578,O=C(CCc1conc1-c1ccccc1)NCC1CCCCC1,train,8,0,1,263949 +pos,POS-C033579,O=C(CCc1csc(NC(=O)c2ccc(F)cc2)n1)NC1CCCC1,train,8,0,1,216741 +pos,POS-C033581,O=C(CCc1n[nH]c2c1CCCC2)N[C@@H]1CC(Cn2cccn2)C[C@H]1O,train,8,0,1,270610 +pos,POS-C033582,O=C(CCc1nc(-c2ccc(Cl)cc2)no1)N1CCCC1,train,8,0,1,92122 +pos,POS-C033583,O=C(CCc1nc(-c2ccc3cc[nH]c3c2)no1)N[C@H](C(=O)O)c1ccccc1,train,5,0,1,305785 +pos,POS-C033584,O=C(CCc1nc(-c2cccc3[nH]ccc23)no1)N[C@H](C(=O)O)c1ccccc1,train,5,0,1,305780 +pos,POS-C033585,O=C(CCc1nc(-c2ccccn2)no1)N1CCC(CN2CCOCC2)CC1,train,8,0,1,298263 +pos,POS-C033586,O=C(CCc1nc(-c2ccco2)no1)N1CCC(CCN2CCOCC2)CC1,train,5,0,1,299429 +pos,POS-C033587,O=C(CCc1nc(-c2ccco2)no1)NCc1ccnc(-n2ccnc2)c1,train,8,0,1,205133 +pos,POS-C033588,O=C(CCc1nc(-c2ccco2)no1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,train,5,0,1,278426 +pos,POS-C033589,O=C(CCc1nc(-c2cccs2)no1)N1CCC(Cn2ccnn2)CC1,train,5,0,1,469608 +pos,POS-C033591,O=C(CCc1nc(-c2ncccn2)no1)N1CCCC1c1cccc(F)c1,train,5,0,1,245799 +pos,POS-C033592,O=C(CCc1nc(-c2ncccn2)no1)N1CCN(C(=O)C2CCCCC2)CC1,train,8,0,1,297179 +pos,POS-C033594,O=C(CCc1nc(=O)c2ccccc2[nH]1)Nc1cccc(Cl)c1,train,5,0,1,158710 +pos,POS-C033595,O=C(CCc1nc(=O)c2ccccc2[nH]1)Nc1n[nH]c(C2CCC2)n1,train,5,0,1,173359 +pos,POS-C033596,O=C(CCc1nc(C2CCCC2)no1)N1CCC(n2cccn2)CC1,train,8,0,1,233772 +pos,POS-C033597,O=C(CCc1nc(C2CCCC2)no1)N1CCOCC1CCO,train,8,0,1,153572 +pos,POS-C033598,O=C(CCc1nc2ccccc2c(=O)[nH]1)N1CCC(COc2ccccc2)CC1,train,8,0,1,354795 +pos,POS-C033600,O=C(CCc1nc2ncccc2[nH]1)N(Cc1ccccc1)CC(O)c1ccccc1,train,8,0,1,493655 +pos,POS-C033601,O=C(CCc1ncc(-c2ccccc2F)o1)N1CCOCC1CCO,train,8,0,1,220599 +pos,POS-C033602,O=C(CCc1ncc[nH]1)N1C2CCC1CC(Cc1ccccc1)C2,train,8,0,1,294603 +pos,POS-C033607,O=C(CCc1nnc2ccc(NCc3ccco3)nn12)N1CCN(c2ccccn2)CC1,train,8,0,1,338612 +pos,POS-C033608,O=C(CCl)N=c1sccn1Cc1ccc(Cl)cc1Cl,train,5,0,1,34966 +pos,POS-C033609,O=C(CCl)NCc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O,train,5,0,1,120067 +pos,POS-C033611,O=C(CCn1[nH]c(=O)c2ccccc2c1=O)OC1CCCCC1,train,5,0,1,524763 +pos,POS-C033613,O=C(CCn1c(=O)c2ccccc2n(CC(=O)NC2CCCC2)c1=O)NCc1ccco1,train,5,0,1,356364 +pos,POS-C033615,O=C(CCn1c(=O)oc2ccccc21)N1CCc2ccccc2C1,train,8,0,1,246446 +pos,POS-C033616,O=C(CCn1c(=O)sc2ccccc21)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,train,8,0,1,307365 +pos,POS-C033618,O=C(CCn1ccc2c(Br)cccc21)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,train,5,0,1,330979 +pos,POS-C033619,O=C(CCn1ccc2c(Br)cccc21)N[C@@H](Cc1ccccc1)C(=O)O,train,5,0,1,278979 +pos,POS-C033620,O=C(CCn1ccc2cc(Br)ccc21)N[C@@H](Cc1ccccc1)C(=O)O,train,4,0,1,278989 +pos,POS-C033621,O=C(CCn1ccc2ccc(Br)cc21)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,train,5,0,1,330984 +pos,POS-C033622,O=C(CCn1ccc2ccccc21)N1CCCCC1c1nc2ccccc2[nH]1,train,8,0,1,353671 +pos,POS-C033625,O=C(CCn1cccc1)Nc1nc(-c2cccs2)cs1,train,5,0,1,59693 +pos,POS-C033626,O=C(CCn1ccn2nccc2c1=O)NCc1ccc(F)cc1,train,5,0,1,123685 +pos,POS-C033629,O=C(CCn1ccnn1)N1CCCc2cc(C(F)(F)F)ccc21,train,8,0,1,89843 +pos,POS-C033630,O=C(CCn1ccnn1)NC1(c2cccc(OC(F)(F)F)c2)CCOCC1,train,8,0,1,174552 +pos,POS-C033631,O=C(CCn1ccnn1)Nc1ccc(Oc2ccc(F)cc2)c2ccncc12,train,8,0,1,275369 +pos,POS-C033632,O=C(CCn1cnc2cc(F)c(F)cc21)NC1CC1,train,8,0,1,39690 +pos,POS-C033634,O=C(CCn1cncn1)N1CCN(C(=O)N2CCOCC2)CC1,train,8,0,1,78479 +pos,POS-C033635,O=C(CCn1cncn1)N1CCN(S(=O)(=O)N2CCOCC2)CC1,train,5,0,1,452871 +pos,POS-C033636,O=C(CCn1cnnn1)Nc1cc(-n2cccc2)ccc1Cl,train,5,0,1,59158 +pos,POS-C033637,O=C(CCn1cnnn1)Nc1cc(Cl)ccc1-n1cncn1,train,5,0,1,22426 +pos,POS-C033639,O=C(CCn1nnc2cc(-c3noc(COc4ccc(F)cc4)n3)ccc21)N1CCCCCC1,train,5,0,1,493819 +pos,POS-C033640,O=C(CCn1nnc2ccccc2c1=O)NCCc1cccs1,train,4,0,1,128143 +pos,POS-C033642,O=C(CN(C1CCCCC1)S(=O)(=O)c1ccc(Cl)cc1)NN=Cc1cccc2ccccc12,train,3,0,1,376964 +pos,POS-C033643,O=C(CN(Cc1ccccc1Cl)S(=O)(=O)c1ccc(Cl)cc1)N/N=C/c1ccc(F)cc1,train,5,0,1,328853 +pos,POS-C033644,O=C(CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1)N1CCCCCC1,train,8,0,1,341034 +pos,POS-C033645,O=C(CN1C(=O)C2(CCCC2)NC[C@H]1c1cc(F)cc(F)c1)Nc1ccc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21,train,10,0,1,408495 +pos,POS-C033646,O=C(CN1C(=O)C2C3CCC(C3)C2C1=O)Nc1cccc(Cl)c1,train,5,0,1,166291 +pos,POS-C033647,O=C(CN1C(=O)C2CCCC2=Nc2ccccc21)NC1CCc2ccccc21,train,5,0,1,546989 +pos,POS-C033648,O=C(CN1C(=O)C2CCCCN2c2ccc(S(=O)(=O)N3CCCC3)cc21)NCC1COCCO1,train,5,0,1,360216 +pos,POS-C033649,O=C(CN1C(=O)CCC1=O)N1CCC(COc2cccc(C(F)(F)F)n2)CC1,train,8,0,1,474242 +pos,POS-C033651,O=C(CN1C(=O)CCC1=O)N1CCN(c2ncnc3[nH]ccc23)CC1,train,5,0,1,136184 +pos,POS-C033652,O=C(CN1C(=O)CCC1=O)NCC(c1ccco1)n1cccn1,train,5,0,1,457767 +pos,POS-C033653,O=C(CN1C(=O)CCCc2ccccc21)NCCOc1ccccc1,train,5,0,1,483119 +pos,POS-C033654,O=C(CN1C(=O)CSc2ccccc21)Nc1ccccc1C(=O)N1CCOCC1,train,5,0,1,311390 +pos,POS-C033657,O=C(CN1C(=O)NC2(CCSC2)C1=O)NCc1ccccc1,train,16,0,1,96701 +pos,POS-C033659,O=C(CN1C(=O)c2ccccc2C(F)(F)C1=O)Nc1ccccc1,train,5,0,1,156669 +pos,POS-C033662,O=C(CN1C(=O)c2ccccc2C1=O)NCc1cccnc1-n1ccnc1,train,8,0,1,240642 +pos,POS-C033664,O=C(CN1C(=O)c2cccnc2Oc2ccccc21)NCCc1c[nH]c2ccccc12,train,5,0,1,362529 +pos,POS-C033665,O=C(CN1CC(c2ccccc2)CC1=O)Nc1ccccc1I,train,5,0,1,206705 +pos,POS-C033666,O=C(CN1CCC(C(F)(F)F)CC1)NCc1ccccc1,train,13,0,1,458973 +pos,POS-C033667,O=C(CN1CCC(CN2Cc3ccccc3C2=O)CC1)c1ccc(F)cc1,train,5,0,1,335664 +pos,POS-C033668,O=C(CN1CCC(Cc2cccnc2)CC1)Nc1nccs1,train,8,0,1,519717 +pos,POS-C033669,O=C(CN1CCC(Cn2ccnn2)CC1)NC(c1ccccc1)c1nccs1,train,8,0,1,293728 +pos,POS-C033671,O=C(CN1CCC(N(c2ccncn2)C2CC2)CC1)N1CCCCCC1,train,8,0,1,485163 +pos,POS-C033673,O=C(CN1CCC(Nc2ccncn2)CC1)N1CCOCC1,train,8,0,1,112971 +pos,POS-C033675,O=C(CN1CCC(OCCO)CC1)Nc1ccc(N2CCCCC2)nc1,train,8,0,1,536903 +pos,POS-C033676,O=C(CN1CCC(OCc2ccccc2)C1)Nc1cccc(-c2nn[nH]n2)c1,train,8,0,1,288135 +pos,POS-C033677,O=C(CN1CCC(c2cccs2)CC1)NCc1ccccc1,train,8,0,1,224972 +pos,POS-C033679,O=C(CN1CCC(c2nc(C(F)(F)F)n3c2CNCC3)CC1)Nc1ccon1,train,8,0,1,182526 +pos,POS-C033680,O=C(CN1CCC(c2nc3ccccc3[nH]2)CC1)Nc1ccccc1C(F)(F)F,train,5,0,1,310588 +pos,POS-C033682,O=C(CN1CCC(c2nnc(C(F)(F)F)o2)CC1)Nc1cccc(Cl)c1,train,8,0,1,516600 +pos,POS-C033684,O=C(CN1CCC2(CC1)N=C(c1ccc(Br)cc1)C(=O)N2)NCc1ccccc1Cl,train,5,0,1,545103 +pos,POS-C033685,O=C(CN1CCC2(CC1)N=C(c1cccc(F)c1)C(=O)N2)Nc1ccc(F)c(Cl)c1,train,5,0,1,541371 +pos,POS-C033686,O=C(CN1CCC2(CC1)NC(=O)N(Cc1ccc(Cl)cc1)C2=O)Nc1ccccc1F,train,8,0,1,333330 +pos,POS-C033687,O=C(CN1CCC2(CC1)NC(=O)N(Cc1ccc(F)cc1)C2=O)NCC1CCCO1,train,8,0,1,488408 +pos,POS-C033689,O=C(CN1CCCC(c2nc(-c3ccc(F)cc3)no2)C1)N1CCNC1=O,train,8,0,1,216893 +pos,POS-C033690,O=C(CN1CCCC1)N1N=C(c2cccs2)CC1c1ccc(O)cc1,train,8,0,1,256207 +pos,POS-C033691,O=C(CN1CCCC1)N1c2ccccc2Sc2ccc(Cl)cc21,train,12,0,2,205744 +pos,POS-C033695,O=C(CN1CCCCC1)N1N=C2c3ccccc3CCC2C1c1cccs1,train,6,0,1,339872 +pos,POS-C033696,O=C(CN1CCCCC1)Nc1cccc2c1C(=O)c1ccccc1-2,train,16,0,2,282215 +pos,POS-C033697,O=C(CN1CCCCC1CCO)NCCc1nc2ccccc2s1,train,5,0,1,233052 +pos,POS-C033698,O=C(CN1CCCCC1c1nc(-c2ccc(F)cc2)no1)NCc1ccc(F)cc1,train,6,0,1,333594 +pos,POS-C033699,O=C(CN1CCCCC1c1nc(-c2cccc(F)c2)no1)Nc1ccccc1F,train,8,0,1,307993 +pos,POS-C033700,O=C(CN1CCCCC1c1nc(-c2ccccc2)no1)NCC(F)(F)F,train,8,0,1,174512 +pos,POS-C033701,O=C(CN1CCCCCC1)N/N=C/c1cccc(C(F)(F)F)c1,train,8,0,1,518949 +pos,POS-C033702,O=C(CN1CCCCCC1)Nc1cc(Cl)cc(Cl)c1,train,8,0,1,70722 +pos,POS-C033703,O=C(CN1CCCCCC1)Nc1cc(Cl)ccc1Cl,train,8,0,1,70730 +pos,POS-C033706,O=C(CN1CCCCCC1)Nc1cccc(NC(=O)C2CCN(c3nc4ccccc4o3)CC2)c1,train,5,0,1,552479 +pos,POS-C033708,O=C(CN1CCCCCC1=O)Nc1ccc(F)c(C(=O)O)c1,train,5,0,1,95734 +pos,POS-C033709,O=C(CN1CCCCCCC1=O)NC(c1ccccc1)c1ccccn1,train,8,0,1,319884 +pos,POS-C033712,O=C(CN1CCC[C@@H]1CO)Nc1ccc2[nH]c(=O)[nH]c2c1,train,8,0,1,72336 +pos,POS-C033713,O=C(CN1CCN(C(=O)C2CCCC(F)(F)C2)CC1)NC1CC1,train,8,0,1,153390 +pos,POS-C033715,O=C(CN1CCN(C(=O)Nc2ccc(F)cn2)CC1)N1CCCCC1,train,5,0,1,192328 +pos,POS-C033716,O=C(CN1CCN(C(=O)[C@@H](O)Cc2ccccc2)CC1)N1CCCCCC1,train,5,0,1,326380 +pos,POS-C033718,O=C(CN1CCN(C(=O)c2ccco2)CC1)Nc1cc(C(F)(F)F)ccc1Cl,train,5,0,1,528350 +pos,POS-C033720,O=C(CN1CCN(CC(O)C2CC2)CC1)Nc1nccs1,train,8,0,1,78118 +pos,POS-C033721,O=C(CN1CCN(CC(O)c2ccco2)CC1)NCc1ccco1,train,5,0,1,526185 +pos,POS-C033723,O=C(CN1CCN(Cc2nc(-c3ccccn3)no2)CC1)N1CCCCC1,train,8,0,1,269521 +pos,POS-C033725,O=C(CN1CCN(c2ccc(F)cc2)C1=O)NCC(F)(F)F,train,5,0,1,507241 +pos,POS-C033726,O=C(CN1CCN(c2ccc(F)cc2)C1=O)NCC1Cc2ccccc2CO1,train,5,0,1,312729 +pos,POS-C033728,O=C(CN1CCN(c2ccc3cc(Cl)cnc3n2)CC1)NC1CC1,train,8,0,1,178684 +pos,POS-C033730,O=C(CN1CCN(c2cccc(Cl)c2)C1=O)NCc1cccnc1,train,8,0,1,522957 +pos,POS-C033731,O=C(CN1CCN(c2cccc(Cl)c2)C1=O)Nc1nccs1,train,8,0,1,59074 +pos,POS-C033734,O=C(CN1CCN(c2ccccn2)CC1)N1CC(Cc2ccccc2)C1,train,8,0,1,543135 +pos,POS-C033736,O=C(CN1CCN(c2ccccn2)CC1)Nc1nccs1,train,8,0,1,454617 +pos,POS-C033737,O=C(CN1CCN(c2ccnc(-c3nccs3)n2)CC1)Nc1ccccc1,train,5,0,1,254485 +pos,POS-C033738,O=C(CN1CCN(c2cnc3cc(Cl)c(Cl)cc3n2)CC1)NC1CC1,train,8,0,1,468315 +pos,POS-C033739,O=C(CN1CCN(c2cnccn2)CC1)Nc1nc(-c2ccco2)cs1,train,5,0,1,468221 +pos,POS-C033740,O=C(CN1CCN(c2nc3ccccc3s2)CC1)Nc1ccccc1,train,5,0,1,254324 +pos,POS-C033741,O=C(CN1CCNCC12CCCCC2)NCc1ccc(F)cc1,train,8,0,1,234626 +pos,POS-C033743,O=C(CN1CCOC2(CCCCCC2)C1)Nc1nccs1,train,8,0,1,514963 +pos,POS-C033744,O=C(CN1CCOCC1)N1CCC(n2ccc(C(F)(F)F)n2)CC1,train,8,0,1,107986 +pos,POS-C033745,O=C(CN1CCOCC1)N1CCN(c2nc3ccccc3n3nnnc23)CC1,train,8,0,1,226499 +pos,POS-C033748,O=C(CN1CCOCC1)Nc1nnc(-c2cccs2)s1,train,8,0,1,26992 +pos,POS-C033750,O=C(CN1CCc2[nH]cnc2C12CCOCC2)NCc1cccs1,train,8,0,1,188195 +pos,POS-C033751,O=C(CN1CCc2ccccc2C1=O)NCc1ccccc1,train,5,0,1,209871 +pos,POS-C033752,O=C(CN1CCc2ccccc2C1C(=O)N1CCCCC1)NCc1ccc(F)cc1Cl,train,8,0,1,494029 +pos,POS-C033753,O=C(CN1CCn2nc(C3CC3)cc2C1)NCc1cc(F)cc(F)c1,train,8,0,1,216451 +pos,POS-C033754,O=C(CN1C[C@H]2CCC[C@@]2(c2nnc(C3CC3)o2)C1)NCC1CC1,train,7,0,1,235162 +pos,POS-C033755,O=C(CN1Cc2ccccc2C1=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,train,5,0,1,307326 +pos,POS-C033756,O=C(CN1Cc2ccccc2C1=O)Nc1ccccc1,train,5,0,1,461517 +pos,POS-C033758,O=C(CN1N=C2Sc3ccccc3N2CC1=O)c1ccc(F)cc1,train,5,0,1,521568 +pos,POS-C033760,O=C(CN1c2ccccc2N(C2CC2)S1(=O)=O)NCc1ccc(F)cc1,train,5,0,1,209642 +pos,POS-C033762,O=C(CNC(=O)C1(N2CCOCC2)CCC1)Nc1ccccc1,train,8,0,1,190076 +pos,POS-C033764,O=C(CNC(=O)C1CC1)Nc1ccc(Cl)c(C(=O)O)c1,train,5,0,1,39618 +pos,POS-C033766,O=C(CNC(=O)C1CCCCC1)Nc1nc2ccccc2[nH]1,train,5,0,1,519664 +pos,POS-C033767,O=C(CNC(=O)C1CCCN(C(=O)c2ccncc2)C1)NCCc1ccccc1,train,8,0,1,341156 +pos,POS-C033768,O=C(CNC(=O)C1CCCN1)Nc1ccc2cn[nH]c2c1,train,5,0,1,69779 +pos,POS-C033769,O=C(CNC(=O)N1CCOCC1)N1CCOCC1,train,5,0,1,18720 +pos,POS-C033770,O=C(CNC(=O)OCc1ccccc1)NCCN1Cc2cc(Cl)ccc2OCC1=O,train,5,0,1,312401 +pos,POS-C033771,O=C(CNC(=O)[C@H](COP(=O)(O)O)NC(=O)CCc1c[nH]c2ccccc12)NCCCCc1ccccc1,train,5,0,1,496421 +pos,POS-C033772,O=C(CNC(=O)c1ccc(-c2ccccc2)cc1)NC1CCCc2ccccc21,train,5,0,1,375433 +pos,POS-C033773,O=C(CNC(=O)c1ccc(C2=NOC(c3cc(Cl)cc(C(F)(F)F)c3)(C(F)(F)F)C2)c2ccccc12)NCC(F)(F)F,train,4,0,1,383137 +pos,POS-C033774,O=C(CNC(=O)c1ccc(Cl)cc1)N/N=C/c1ccoc1,train,5,0,1,57378 +pos,POS-C033775,O=C(CNC(=O)c1ccc(F)c(F)c1)NC1CCCCNC1=O,train,5,0,1,95491 +pos,POS-C033776,O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN(Cc2ccc(Cl)cc2)C1,train,8,0,1,310055 +pos,POS-C033777,O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN(Cc2ccccc2)C1,train,8,0,1,312571 +pos,POS-C033780,O=C(CNC(=O)c1ccccc1)NC1CCN(c2nc3cccnc3s2)CC1,train,5,0,1,285450 +pos,POS-C033781,O=C(CNC(=O)c1ccccc1)NCCSc1ccc(C(=O)Nc2ccccc2)cn1,train,8,0,1,351332 +pos,POS-C033782,O=C(CNC(=O)c1ccccc1)Nc1cnn(C2CCOC2)c1,train,8,0,1,135851 +pos,POS-C033784,O=C(CNC(=O)c1cccnc1OC1CCSC1)OCc1ccccc1,train,5,0,1,253258 +pos,POS-C033785,O=C(CNC(=O)c1ccco1)N/N=C/c1c[nH]c2ccccc12,train,8,0,1,121535 +pos,POS-C033786,O=C(CNC(=O)c1cccs1)N/N=C/c1cccc(Cl)c1,train,5,0,1,57308 +pos,POS-C033787,O=C(CNC(=O)c1cccs1)NCCc1c[nH]c2ccccc12,train,5,0,1,167210 +pos,POS-C033788,O=C(CNC(=O)c1cncc(-c2ccc(Cl)cc2)c1)NCC1CC1,train,8,0,1,208772 +pos,POS-C033789,O=C(CNC1CCCCC1)Nc1nc(-c2ccccc2)cs1,train,8,0,1,184086 +pos,POS-C033790,O=C(CNS(=O)(=O)c1ccc(C(=O)O)cc1)NC1CC1,train,5,0,1,26879 +pos,POS-C033791,O=C(CNS(=O)(=O)c1ccccc1)N1CCCC1,train,8,0,1,29412 +pos,POS-C033792,O=C(CNc1ccc(C(F)(F)F)cn1)NCc1ccccc1,train,8,0,1,87385 +pos,POS-C033793,O=C(CNc1ccc2ccccc2c1)N/N=C/c1cc(Br)c(O)c(Br)c1O,train,5,0,1,239734 +pos,POS-C033794,O=C(CNc1cccc(Cl)c1)NC1CCCN(c2ncnc3[nH]ccc23)C1,train,5,0,1,534348 +pos,POS-C033795,O=C(CNc1cccc2ccccc12)N/N=C/c1ccc(Cl)s1,train,8,0,1,158893 +pos,POS-C033797,O=C(CO)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncn2)CC1,train,5,0,1,281510 +pos,POS-C033798,O=C(CO)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(O)(C(=O)O)C[C@@H]1O,train,5,0,1,18805 +pos,POS-C033800,O=C(COC(=O)c1ccc2ccccc2n1)Nc1ccccc1,train,5,0,1,200348 +pos,POS-C033802,O=C(COC(=O)c1ccncc1)c1ccc(Cl)c(Cl)c1,train,16,0,2,80470 +pos,POS-C033803,O=C(COC1CCCCC1)N1CCc2[nH]cnc2C1c1cccnc1,train,8,0,1,265136 +pos,POS-C033804,O=C(COC1CCNCC1)N1CCN(c2ccc(F)cc2)CC1,train,8,0,1,470868 +pos,POS-C033805,O=C(COCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)Nc1ccc(Cl)cc1C(=O)O,train,8,0,1,552933 +pos,POS-C033807,O=C(COCc1ccccc1)N1CC(n2cnc3ccccc32)C1,train,8,0,1,249258 +pos,POS-C033808,O=C(COCc1ccccc1)N1CCC2CN(c3ccc(C(F)(F)F)cn3)CC21,train,8,0,1,312563 +pos,POS-C033810,O=C(COCc1ccccc1)NCC1(O)CSCCSC1,train,5,0,1,109453 +pos,POS-C033811,O=C(COCc1ccccc1)NCc1cc(-c2ccoc2)cs1,train,5,0,1,208260 +pos,POS-C033812,O=C(COCc1ccccc1)N[C@@H]1CC(Cn2ccnc2)C[C@H]1O,train,8,0,1,228091 +pos,POS-C033815,O=C(COc1ccc(-c2ccccc2)cc1)N1CC(n2nccn2)C1,train,8,0,1,247076 +pos,POS-C033816,O=C(COc1ccc(-c2ccccc2)cc1)Nc1ccc(C(=O)N2CCOCC2)cc1,train,8,0,1,375681 +pos,POS-C033817,O=C(COc1ccc(Br)cc1)N/N=C/c1ccc[nH]1,train,5,0,1,37628 +pos,POS-C033818,O=C(COc1ccc(Br)cc1)N1CCCc2ccccc21,train,5,0,1,522472 +pos,POS-C033819,O=C(COc1ccc(C(=O)c2ccccc2)cc1)NC1CCN(Cc2ccccc2)CC1,train,8,0,1,392232 +pos,POS-C033820,O=C(COc1ccc(C2CCCCC2)cc1)NCc1ccco1,train,8,0,1,535414 +pos,POS-C033821,O=C(COc1ccc(Cl)cc1)N1CC(n2cc(COc3ccccc3)nn2)C1,train,5,0,1,279231 +pos,POS-C033824,O=C(COc1ccc(Cl)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,train,16,0,1,538717 +pos,POS-C033825,O=C(COc1ccc(Cl)cc1)N1CCN(c2cc(-n3cccn3)ncn2)CC1,train,5,0,1,248508 +pos,POS-C033827,O=C(COc1ccc(Cl)cc1)N1CCOC(c2ccccc2)C1,train,5,0,1,209092 +pos,POS-C033828,O=C(COc1ccc(Cl)cc1)NC(Cc1c[nH]c2ccccc12)C(=O)O,train,5,0,1,242946 +pos,POS-C033829,O=C(COc1ccc(Cl)cc1)NCC(c1ccco1)N1CCN(c2ccccc2)CC1,train,8,0,1,366959 +pos,POS-C033831,O=C(COc1ccc(Cl)cc1)NCCCc1ccccc1,train,5,0,1,467744 +pos,POS-C033832,O=C(COc1ccc(Cl)cc1)NCCS(=O)(=O)N1CCN(c2ccccc2)CC1,train,8,0,1,291719 +pos,POS-C033833,O=C(COc1ccc(Cl)cc1)NCCc1csc2nc(-c3ccc(F)cc3)nn12,train,5,0,1,275138 +pos,POS-C033835,O=C(COc1ccc(Cl)cc1)NCc1cccnc1-c1ccco1,train,8,0,1,201401 +pos,POS-C033836,O=C(COc1ccc(Cl)cc1)NCc1cncc(-c2ccco2)c1,train,8,0,1,201393 +pos,POS-C033837,O=C(COc1ccc(Cl)cc1)NCc1cnn2c1CCCC2,train,8,0,1,133310 +pos,POS-C033838,O=C(COc1ccc(Cl)cc1)NCc1nccnc1-c1ccoc1,train,5,0,1,158832 +pos,POS-C033839,O=C(COc1ccc(Cl)cc1)NCc1nnnn1-c1ccccc1,train,5,0,1,120225 +pos,POS-C033840,O=C(COc1ccc(Cl)cc1)Nc1cc(N2CCCCC2)ncn1,train,8,0,1,174222 +pos,POS-C033841,O=C(COc1ccc(Cl)cc1)Nc1ccc2c(c1)CCC(=O)N2,train,5,0,1,161238 +pos,POS-C033842,O=C(COc1ccc(Cl)cc1)Nc1ccc2c(c1)N(C(=O)c1ccccc1)CCC2,train,8,0,1,493546 +pos,POS-C033843,O=C(COc1ccc(Cl)cc1)Nc1ccc2ncsc2c1,train,5,0,1,82307 +pos,POS-C033844,O=C(COc1ccc(Cl)cc1)Nc1cccc2cccnc12,train,5,0,1,157339 +pos,POS-C033845,O=C(COc1ccc(Cl)cc1)Nc1cnn(CC2CCOCC2)c1,train,8,0,1,178632 +pos,POS-C033848,O=C(COc1ccc(Cl)cc1Cl)NCCN1CCCC1,train,8,0,1,70767 +pos,POS-C033849,O=C(COc1ccc(Cl)cc1Cl)Nc1ccc(C(=O)N2CCCCC2)cc1,train,8,0,1,281216 +pos,POS-C033850,O=C(COc1ccc(Cl)cc1S(=O)(=O)NCC1CCCO1)N1CCOCC1,train,5,0,1,189395 +pos,POS-C033853,O=C(COc1ccc(F)cc1)N1CCC(c2ccsc2)C1,train,8,0,1,126822 +pos,POS-C033854,O=C(COc1ccc(F)cc1)N1CCCC1CO,train,8,0,1,507822 +pos,POS-C033856,O=C(COc1ccc(F)cc1)N1CCN(c2nc(CN3CCOCC3)cs2)CC1,train,8,0,1,484246 +pos,POS-C033857,O=C(COc1ccc(F)cc1)NC1CCN(C2CCOCC2)C1,train,8,0,1,189653 +pos,POS-C033858,O=C(COc1ccc(F)cc1)NC1CCN(Cc2ccsc2)C1,train,9,0,1,468616 +pos,POS-C033859,O=C(COc1ccc(F)cc1)NC1CN(c2cnccn2)C1,train,8,0,1,90156 +pos,POS-C033861,O=C(COc1ccc(F)cc1)NCC(=O)N1CCOC(c2ccccc2)C1,train,8,0,1,482674 +pos,POS-C033862,O=C(COc1ccc(F)cc1)NCC(c1ccccc1)c1c[nH]c2ccccc12,train,5,0,1,362902 +pos,POS-C033864,O=C(COc1ccc(F)cc1)NCCn1cc(-c2ccncc2)cn1,train,8,0,1,206669 +pos,POS-C033866,O=C(COc1ccc(F)cc1)NCc1nccnc1-c1ccco1,train,5,0,1,159474 +pos,POS-C033867,O=C(COc1ccc(F)cc1)N[C@H]1CCC(=O)N[C@@H]1c1ccccc1,train,5,0,1,248756 +pos,POS-C033870,O=C(COc1ccc(OCc2ccccc2)cc1)N1CCCNCC1,train,5,0,1,483789 +pos,POS-C033871,O=C(COc1ccc(S(=O)(=O)NCc2ccccc2)cc1Cl)N1CCCCCC1,train,5,0,1,319430 +pos,POS-C033872,O=C(COc1ccc(S(=O)(=O)NCc2ccccc2)cc1Cl)NCC1CCCO1,train,5,0,1,288787 +pos,POS-C033873,O=C(COc1ccc2c(-c3ccccc3)cc(=O)oc2c1)NC(Cc1c[nH]c2ccc(O)cc12)C(=O)O,train,8,0,1,397559 +pos,POS-C033874,O=C(COc1ccc2c(-c3ccccc3)cc(=O)oc2c1)NC(Cc1c[nH]c2ccccc12)C(=O)O,train,5,0,1,552837 +pos,POS-C033875,O=C(COc1ccc2c(-c3ccccc3)cc(=O)oc2c1)NC(Cc1ccccc1)C(=O)O,train,5,0,1,383549 +pos,POS-C033876,O=C(COc1ccc2c(c1)NC(=O)CC2)NCCn1cccc1,train,5,0,1,175884 +pos,POS-C033878,O=C(COc1ccc2c(c1)OCO2)Nc1ccc(-c2ccc(N3CCCC3)nn2)cc1,train,8,0,1,491961 +pos,POS-C033879,O=C(COc1ccc2c3c(c(=O)oc2c1)CCC3)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O,train,5,0,1,374443 +pos,POS-C033881,O=C(COc1ccc2c3c(c(=O)oc2c1)CCCC3)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,train,5,0,1,384183 +pos,POS-C033882,O=C(COc1ccc2ccccc2c1)N/N=C/C1CC=CCC1,train,5,0,1,252304 +pos,POS-C033883,O=C(COc1ccc2ccccc2c1)NC1CCCCC1NC(=O)COc1ccc2ccccc2c1,train,8,0,1,405735 +pos,POS-C033884,O=C(COc1ccc2ccccc2c1)NCCC1=CCCCC1,train,8,0,1,290979 +pos,POS-C033885,O=C(COc1ccc2ccccc2c1)NCCc1cccc(O)c1,train,5,0,1,280792 +pos,POS-C033887,O=C(COc1ccc2ccccc2c1)Nc1ccccc1C(=O)NCc1ccco1,train,5,0,1,362357 +pos,POS-C033888,O=C(COc1ccc2ccccc2c1Br)NC(=S)Nc1cccc(CO)c1,train,5,0,1,276017 +pos,POS-C033894,O=C(COc1cccc(F)c1)N1CC(C2CCOCC2)C1,train,8,0,1,142078 +pos,POS-C033895,O=C(COc1cccc2c(=O)[nH]ccc12)c1ccccc1,train,5,0,1,158283 +pos,POS-C033896,O=C(COc1cccc2c1CCN(Cc1ccc(Br)cc1)C2=O)N1CCCC1,train,5,0,1,545233 +pos,POS-C033897,O=C(COc1cccc2c1CCN(Cc1ccc(F)cc1)C2=O)Nc1ccc2c(c1)OCO2,train,8,0,1,373961 +pos,POS-C033898,O=C(COc1cccc2c1CCNC2=O)Nc1ccc(F)cc1,train,5,0,1,161928 +pos,POS-C033902,O=C(COc1ccccc1)N1CCC(CNS(=O)(=O)Cc2cccc(F)c2)CC1,train,8,0,1,542740 +pos,POS-C033903,O=C(COc1ccccc1)N1CCC(Cc2nnc(-c3ccccc3)o2)CC1,train,8,0,1,336161 +pos,POS-C033904,O=C(COc1ccccc1)N1CCCC(COc2ccc(C(=O)N3CCCC3)cc2)C1,train,5,0,1,379836 +pos,POS-C033906,O=C(COc1ccccc1)NC1CC(=O)N(c2ccccc2)C1,train,8,0,1,210305 +pos,POS-C033910,O=C(COc1ccccc1)NCCCNC(=O)c1ccccn1,train,8,0,1,175695 +pos,POS-C033911,O=C(COc1ccccc1)NCCCn1nc(-c2cccs2)ccc1=O,train,8,0,1,249564 +pos,POS-C033913,O=C(COc1ccccc1)NNC(=S)Nc1ccc(F)cc1,train,5,0,1,87668 +pos,POS-C033914,O=C(COc1ccccc1)Nc1ccc(Oc2ccccc2)cc1,train,5,0,1,277001 +pos,POS-C033915,O=C(COc1ccccc1)Nc1ccc2c(c1)N(C(=O)C1CC1)CCC2,train,8,0,1,313182 +pos,POS-C033916,O=C(COc1ccccc1)Nc1cccc(C(=O)NCc2ccco2)c1,train,8,0,1,278054 +pos,POS-C033917,O=C(COc1ccccc1)Nc1cccc(OCC2CCCO2)c1,train,8,0,1,257717 +pos,POS-C033919,O=C(COc1ccccc1)Nc1nc2c(F)cc(F)cc2s1,train,5,0,1,81088 +pos,POS-C033920,O=C(COc1ccccc1)Nc1nnc(-c2cc(Cl)ccc2Cl)o1,train,5,0,1,116244 +pos,POS-C033921,O=C(COc1ccccc1)Nc1nnc(Cc2ccc(F)cc2)o1,train,5,0,1,159469 +pos,POS-C033922,O=C(COc1ccccc1Cl)N1CCCc2ccccc21,train,8,0,1,163652 +pos,POS-C033923,O=C(COc1ccccc1Cl)NC(=S)N1CCc2ccccc21,train,5,0,1,161156 +pos,POS-C033924,O=C(COc1ccccc1Cl)NCCNC(=O)c1cccnc1,train,5,0,1,125730 +pos,POS-C033926,O=C(COc1ccccc1F)N1C2CCC1CC(n1cccn1)C2,train,8,0,1,216725 +pos,POS-C033927,O=C(COc1ccccc1F)N1CCCCCC1c1ncon1,train,8,0,1,517609 +pos,POS-C033931,O=C(COc1ccccc1F)NCCc1ccc(-c2ccoc2)s1,train,5,0,1,527786 +pos,POS-C033932,O=C(COc1ccccc1F)NCCn1cc(-c2ccoc2)cn1,train,8,0,1,164185 +pos,POS-C033935,O=C(COc1ccccc1OCC(F)(F)F)N1CCOCC12CCOC2,train,8,0,1,179119 +pos,POS-C033936,O=C(COc1ccnc2c1CCCC2)NCc1ccccc1F,train,6,0,1,213123 +pos,POS-C033938,O=C(COc1coc(CN2CCN(c3cccc(Cl)c3)CC2)cc1=O)N1CCCC1,train,8,0,1,340478 +pos,POS-C033939,O=C(COc1coc(CN2CCN(c3ccccc3F)CC2)cc1=O)NC1CCCC1,train,8,0,1,492999 +pos,POS-C033940,O=C(COc1coc(CN2CCc3ccccc3C2)cc1=O)N1CCc2ccccc21,train,5,0,1,375697 +pos,POS-C033941,O=C(COc1ncccn1)NCc1nccc(N2CCCC2)n1,train,10,0,1,513996 +pos,POS-C033942,O=C(CS(=O)(=O)C1CCCC1)N1CCCN(C(=O)c2ccccc2)CC1,train,5,0,1,480772 +pos,POS-C033943,O=C(CS(=O)(=O)c1ccc(Cl)cc1)Nc1ccc(Cl)cn1,train,5,0,1,35736 +pos,POS-C033944,O=C(CS(=O)(=O)c1ccc(Cl)cc1)Nc1ncn[nH]1,train,13,0,1,8927 +pos,POS-C033945,O=C(CS(=O)(=O)c1ccc(F)cc1)N1CCCC1,train,8,0,1,26620 +pos,POS-C033946,O=C(CS(=O)(=O)c1ccc(F)cc1)NCc1ccccc1,train,5,0,1,87805 +pos,POS-C033947,O=C(CS(=O)(=O)c1ccccc1)c1cc2ccccc2oc1=O,train,5,0,1,157091 +pos,POS-C033949,O=C(CS(=O)(=O)c1cn(CC(=O)N2CCCC2)c2ccccc12)Nc1cccc(Cl)c1,train,5,0,1,333421 +pos,POS-C033950,O=C(CS(=O)(=O)c1cn(Cc2ccc(Cl)cc2)c2ccccc12)N1CCOCC1,train,5,0,1,310201 +pos,POS-C033952,O=C(CSC1=NCCS1)Nc1nc(-c2ccc(Cl)cc2)cs1,train,5,0,1,57451 +pos,POS-C033953,O=C(CSC1=NNC2=NCCCN21)c1ccc(Cl)cc1,train,13,0,1,39654 +pos,POS-C033954,O=C(CSC1CCCC1)N1CC(Cn2cc(Br)cn2)C1,train,5,0,1,75050 +pos,POS-C033955,O=C(CSC1CCCC1)N1CC2(CC(c3ccccc3)C2)C1,train,9,0,1,268068 +pos,POS-C033957,O=C(CSC1CCCC1)N1CCc2sc(Cl)cc2C1,train,5,0,1,510522 +pos,POS-C033958,O=C(CSC1CCCC1)NC1CCN(C2CCOCC2)C1,train,8,0,1,154829 +pos,POS-C033959,O=C(CSC1CCCC1)NCC(c1ccco1)c1ccco1,train,8,0,1,469866 +pos,POS-C033961,O=C(CSC1CCCC1)NCc1ccnc(-c2ccco2)c1,train,5,0,1,524534 +pos,POS-C033962,O=C(CSCC(=O)NC1CCCCC1)Nc1ccc(F)cc1,train,8,0,1,145112 +pos,POS-C033963,O=C(CSCc1c(Cl)cccc1Cl)NCCSCc1ccco1,train,5,0,1,517057 +pos,POS-C033964,O=C(CSCc1c(Cl)cccc1Cl)Nc1ccccc1,train,5,0,1,85120 +pos,POS-C033965,O=C(CSCc1c(F)cccc1Cl)N1CCCCC1,train,8,0,1,68044 +pos,POS-C033967,O=C(CSCc1cc(=O)[nH]c(=O)[nH]1)c1ccc(Cl)cc1Cl,train,4,0,1,35731 +pos,POS-C033970,O=C(CSCc1ccc2nsnc2c1)Nc1ccccc1,train,5,0,1,456314 +pos,POS-C033971,O=C(CSCc1ccccc1)N1CC2CN(c3nccs3)CC2C1,train,8,0,1,221835 +pos,POS-C033975,O=C(CSCc1ccccc1Cl)NC1CC2CCC1C2,train,13,0,1,141522 +pos,POS-C033976,O=C(CSCc1ccccc1Cl)NN=C1CCCCCC1,train,8,0,1,144832 +pos,POS-C033977,O=C(CSCc1nc2ccccc2[nH]1)NCc1ccccc1,train,8,0,1,168418 +pos,POS-C033981,O=C(CSc1ccc(-c2ccc(Cl)cc2)nn1)NCc1ccccc1,train,5,0,1,240960 +pos,POS-C033982,O=C(CSc1ccc(-c2ccc3c(c2)OCO3)nn1)c1ccc(F)cc1,train,8,0,1,238941 +pos,POS-C033983,O=C(CSc1ccc(-c2ccccc2)nn1)c1ccccc1,train,5,0,1,200463 +pos,POS-C033984,O=C(CSc1ccc(-c2ccccn2)nn1)N1CCCCC1,train,5,0,1,518148 +pos,POS-C033985,O=C(CSc1ccc(-c2ccccn2)nn1)Nc1cc(C(F)(F)F)ccc1Cl,train,5,0,1,198267 +pos,POS-C033986,O=C(CSc1ccc(-c2cccnc2)nn1)Nc1cc(Cl)ccc1Cl,train,8,0,1,156419 +pos,POS-C033988,O=C(CSc1ccc(-c2ccco2)nn1)NCC1CCCO1,train,5,0,1,96886 +pos,POS-C033990,O=C(CSc1ccc(-c2ccncc2)nn1)N1CCCCC1,train,13,0,1,517984 +pos,POS-C033991,O=C(CSc1ccc(-c2ccncc2)nn1)NC1CCCCC1,train,8,0,1,181431 +pos,POS-C033992,O=C(CSc1ccc(-n2cccn2)nn1)N1CCOCC1,train,5,0,1,43834 +pos,POS-C033993,O=C(CSc1ccc(-n2cccn2)nn1)NC1CCCCC1,train,8,0,1,104295 +pos,POS-C033994,O=C(CSc1ccc(Br)cc1)Nc1cn(CCc2ccccc2)nc1C(=O)O,train,5,0,1,277077 +pos,POS-C033995,O=C(CSc1ccc(Cl)cc1)Nc1ccc(-c2nn3cnnc3s2)cc1,train,5,0,1,156562 +pos,POS-C033996,O=C(CSc1ccc(Cl)cc1)Nc1ccc2c(c1)OCO2,train,5,0,1,512077 +pos,POS-C033997,O=C(CSc1ccc(Cl)cc1)Nc1cccc2ncccc12,train,8,0,1,157452 +pos,POS-C033998,O=C(CSc1ccc(Cl)cc1)Nc1nc2c(s1)CCC2,train,13,0,2,58979 +pos,POS-C034000,O=C(CSc1ccc(F)cc1)N1CC(Oc2ccncc2)C1,train,8,0,1,123492 +pos,POS-C034001,O=C(CSc1ccc(F)cc1)N1CCCN(C2CCSC2)CC1,train,5,0,1,189695 +pos,POS-C034002,O=C(CSc1ccc(F)cc1)NC1CCN(c2cc3c(nn2)CCCC3)CC1,train,11,0,2,319718 +pos,POS-C034003,O=C(CSc1ccc(F)cc1)NCC(O)c1ccsc1,train,5,0,1,61396 +pos,POS-C034005,O=C(CSc1ccc(N2CCCC(C(=O)NC3CC3)C2)nn1)NCc1cccs1,train,8,0,1,295553 +pos,POS-C034007,O=C(CSc1ccc2ccccc2c1)Nc1ccc(Cl)cn1,train,8,0,1,157444 +pos,POS-C034009,O=C(CSc1ccccc1)N1CCCN(Cc2nc(-c3ccc(Cl)cc3)no2)CC1,train,8,0,1,335410 +pos,POS-C034010,O=C(CSc1ccccc1)N1CCc2nc3cc(-c4ccccc4)[nH]n3c(=O)c2C1,train,8,0,1,491651 +pos,POS-C034011,O=C(CSc1ccccc1)Nc1ccc2scnc2c1,train,8,0,1,84256 +pos,POS-C034012,O=C(CSc1ccccn1)N(c1ccccc1)c1ccccc1,train,8,0,1,241871 +pos,POS-C034013,O=C(CSc1ccccn1)N/N=C/c1ccc(Cl)c(Cl)c1,train,8,0,1,508813 +pos,POS-C034014,O=C(CSc1ccccn1)N/N=C/c1cccc(Oc2ccccc2)c1,train,8,0,1,276739 +pos,POS-C034015,O=C(CSc1ccccn1)NCc1ccc2c(c1)CCC(=O)N2,train,8,0,1,167494 +pos,POS-C034019,O=C(CSc1ccncc1)N1CCc2cc(-c3csc(C4CC4)n3)ccc21,train,8,0,1,307418 +pos,POS-C034020,O=C(CSc1ccncc1)Nc1ccc(OCc2nnc(-c3ccccc3)o2)cc1,train,8,0,1,489136 +pos,POS-C034021,O=C(CSc1cn(CC(=O)N2CCOCC2)c2ccccc12)N1CCCCCC1,train,8,0,1,344343 +pos,POS-C034022,O=C(CSc1n[nH]c(-c2ccccc2Cl)n1)c1ccc(Br)cc1,train,5,0,1,116121 +pos,POS-C034025,O=C(CSc1nc(-c2ccccc2)[nH]c1S(=O)(=O)c1ccccc1)N1CCCCC1,train,8,0,1,336245 +pos,POS-C034026,O=C(CSc1nc(-c2ccccc2)cs1)N1CCOCC1,train,8,0,1,457285 +pos,POS-C034027,O=C(CSc1nc(=O)[nH]c2c1CCC2)c1ccc(Cl)cc1,train,5,0,1,85234 +pos,POS-C034028,O=C(CSc1nc(=O)c(Cc2cccnc2)n[nH]1)c1cccs1,train,5,0,1,84334 +pos,POS-C034029,O=C(CSc1nc(=O)c2ccccc2[nH]1)c1ccc(Cl)cc1,train,8,0,1,116329 +pos,POS-C034031,O=C(CSc1nc(=O)n(CC2CCCO2)c2c1CCCC2)NC1CCCC1,train,7,0,1,300235 +pos,POS-C034032,O=C(CSc1nc(=O)n(CCN2CCOCC2)c2c1CCCC2)Nc1ccc(F)c(F)c1,train,8,0,1,340561 +pos,POS-C034033,O=C(CSc1nc(=O)n(Cc2ccncc2)c2c1CCCC2)NCC1CCCO1,train,4,0,1,322075 +pos,POS-C034034,O=C(CSc1nc(=O)n2cc(Cl)ccc2n1)c1ccccc1,train,5,0,1,81024 +pos,POS-C034035,O=C(CSc1nc2[nH]ncc2c(=O)n1-c1ccccc1)Nc1cccc(C(F)(F)F)c1,train,8,0,1,274050 +pos,POS-C034037,O=C(CSc1nc2c(c(=O)n1Cc1ccccc1)SCC2)c1ccc(Cl)cc1,train,8,0,1,303934 +pos,POS-C034038,O=C(CSc1nc2c(c(C(F)(F)F)n1)CCc1ccccc1-2)N1CCN(Cc2ccccc2)CC1,train,5,0,1,384519 +pos,POS-C034039,O=C(CSc1nc2c(oc3ccccc32)c(=O)n1CC1CCCO1)NCc1ccc(F)cc1,train,8,0,1,363607 +pos,POS-C034040,O=C(CSc1nc2cc(Cl)ccc2s1)Nc1ccccc1,train,5,0,1,82431 +pos,POS-C034042,O=C(CSc1nc2ccccc2[nH]1)N1CCN(c2cccc(C(F)(F)F)c2)CC1,train,8,0,1,279650 +pos,POS-C034043,O=C(CSc1nc2ccccc2[nH]1)c1ccc(Br)cc1,train,8,0,1,82027 +pos,POS-C034045,O=C(CSc1nc2ccccc2o1)OCC(=O)c1ccc(Cl)cc1,train,16,0,1,156635 +pos,POS-C034046,O=C(CSc1nc2ccccc2o1)c1ccc2c(c1)OCCO2,train,5,0,1,158329 +pos,POS-C034049,O=C(CSc1nc2ccccc2s1)Nc1nncs1,train,5,0,1,20256 +pos,POS-C034050,O=C(CSc1nc2ccccc2s1)OCC(=O)c1ccc(F)cc1,train,8,0,1,156821 +pos,POS-C034054,O=C(CSc1nc2scc(-c3cccs3)c2c(=O)n1-c1ccccc1)N1CCCC1,train,8,0,1,544714 +pos,POS-C034056,O=C(CSc1ncc(CO)n1Cc1c(F)cccc1F)N1CCCc2ccccc21,train,8,0,1,332526 +pos,POS-C034059,O=C(CSc1nccn(-c2ccc(Br)cc2)c1=O)NC1CCCC1,train,5,0,1,169827 +pos,POS-C034060,O=C(CSc1nccn(-c2ccc(Br)cc2)c1=O)NCc1ccccc1,train,4,0,1,240797 +pos,POS-C034061,O=C(CSc1nccn(-c2ccc3c(c2)OCCO3)c1=O)c1ccccc1,train,8,0,1,275555 +pos,POS-C034062,O=C(CSc1nccn(-c2cccc3ccccc23)c1=O)NC1CCCC1,train,5,0,1,311184 +pos,POS-C034063,O=C(CSc1nccn2nc(-c3ccc(F)cc3)cc12)Nc1ccc(F)cc1F,train,5,0,1,537021 +pos,POS-C034064,O=C(CSc1ncn(-c2ccccc2)n1)Nc1nc(-c2ccc(Br)cc2)cs1,train,8,0,1,532393 +pos,POS-C034065,O=C(CSc1ncn(-c2ccccc2)n1)Nc1nccs1,train,8,0,1,37325 +pos,POS-C034066,O=C(CSc1ncnc2c1[nH]c1ccc(Br)cc12)NC1CCCCC1,train,5,0,1,212284 +pos,POS-C034067,O=C(CSc1ncnc2c1nnn2Cc1ccc(F)cc1)c1ccc(Cl)cc1,train,5,0,1,238855 +pos,POS-C034068,O=C(CSc1ncnc2c1nnn2Cc1ccccc1F)NCC1CCCO1,train,8,0,1,213374 +pos,POS-C034069,O=C(CSc1ncnc2ccccc12)N1CCCCCC1,train,8,0,1,139689 +pos,POS-C034071,O=C(CSc1ncnc2nc[nH]c12)Nc1ccccc1Cl,train,5,0,1,35943 +pos,POS-C034073,O=C(CSc1nnc(-c2cccc(Br)c2)o1)N1CCOCC1,train,5,0,1,60115 +pos,POS-C034074,O=C(CSc1nnc(-c2cccc(F)c2)n1C1CCCCC1)Nc1ncn[nH]1,train,8,0,1,216935 +pos,POS-C034076,O=C(CSc1nnc(-c2ccccc2Cl)o1)Nc1ccc(Br)cc1,train,5,0,1,116108 +pos,POS-C034081,O=C(CSc1nnc(-c2ccncc2)n1-c1cccc(C(F)(F)F)c1)NC(=O)Nc1ccccc1,train,8,0,1,347889 +pos,POS-C034082,O=C(CSc1nnc(-c2ccncc2)o1)N1CCCCCC1,train,8,0,1,100388 +pos,POS-C034083,O=C(CSc1nnc(Cc2ccccc2)n1Cc1ccccc1)Nc1ccc(F)cc1,train,8,0,1,362965 +pos,POS-C034084,O=C(CSc1nnc(Cc2cccs2)n1-c1ccccc1)N1CCc2ccccc21,train,8,0,1,349416 +pos,POS-C034085,O=C(CSc1nnc2c3cc(-c4ccccc4)nn3ccn12)NCc1ccccc1,train,5,0,1,329616 +pos,POS-C034086,O=C(CSc1nnc2ccc(-c3ccc(F)cc3)nn12)NCC1CCCO1,train,8,0,1,472725 +pos,POS-C034087,O=C(CSc1nnc2ccc(-c3cccnc3)nn12)N1CCCc2ccccc21,train,5,0,1,305819 +pos,POS-C034092,O=C(CSc1nnc2n1CCN2c1ccccc1)N1CCCc2ccccc21,train,8,0,1,311788 +pos,POS-C034093,O=C(CSc1nnnn1-c1ccccc1)Nc1ncn[nH]1,train,5,0,1,10938 +pos,POS-C034096,O=C(C[C@@H](C(F)F)n1ccc(F)n1)N1CCC(O)(Cn2cnc3c(cnn3-c3ccc(F)cc3)c2=O)CC1,train,8,0,1,364489 +pos,POS-C034097,O=C(C[C@@H]1CNC[C@H]1O)NCc1cncc2c1CCC2,train,5,0,1,108317 +pos,POS-C034098,O=C(C[C@@H]1NC(=O)c2ccccc2NC1=O)Nc1n[nH]c(CCc2c[nH]c3ccccc23)n1,train,5,0,1,350317 +pos,POS-C034099,O=C(C[C@@H]1NCCC[C@H]1O)Cn1cnc2cc(Br)c(Cl)cc2c1=O,train,10,0,1,129274 +pos,POS-C034102,O=C(C[C@H](NC(=O)OCc1ccccc1)C(=O)O)OCc1ccccc1,train,3,0,1,251110 +pos,POS-C034103,O=C(C[C@H]1NCCC[C@@H]1O)Cn1cnc2ccccc2c1=O,train,8,0,1,138717 +pos,POS-C034104,O=C(C[S+]([O-])Cc1ccco1)NC/C=C\COc1cc(CN2CCCCC2)ccn1,train,16,0,1,490976 +pos,POS-C034105,O=C(Cc1[nH]nc2ccccc12)N1CCOCC1c1ccco1,train,5,0,1,167646 +pos,POS-C034106,O=C(Cc1[nH]nc2ccccc12)N1Cc2ncccc2N2CCC[C@H]2C1,train,5,0,1,285240 +pos,POS-C034108,O=C(Cc1c(Cl)cccc1C(=O)N1CCCCC1)N1CCCCC1,train,8,0,1,266465 +pos,POS-C034109,O=C(Cc1c(F)cccc1Cl)N(Cc1ccsc1)C1CC1,train,8,0,1,122536 +pos,POS-C034110,O=C(Cc1c(F)cccc1Cl)N1C2CCC1CC(n1cc(Br)cn1)C2,train,5,0,1,208587 +pos,POS-C034111,O=C(Cc1c(F)cccc1Cl)N1CC(CO)C1,train,8,0,1,505493 +pos,POS-C034113,O=C(Cc1c(F)cccc1Cl)N1CCC(c2ccsc2)C1,train,5,0,1,122544 +pos,POS-C034114,O=C(Cc1c(F)cccc1Cl)N1CCC(c2noc(-c3ccsc3)n2)C1,train,8,0,1,201303 +pos,POS-C034115,O=C(Cc1c(F)cccc1Cl)N1CCC(n2nccn2)C1,train,8,0,1,60384 +pos,POS-C034117,O=C(Cc1c(F)cccc1Cl)NC1CN(c2ccccn2)C1,train,8,0,1,516208 +pos,POS-C034119,O=C(Cc1c(F)cccc1F)Nc1cc(OCc2ccc(Cl)cc2)ccn1,train,24,0,1,274340 +pos,POS-C034120,O=C(Cc1c(Sc2cccc(F)c2)[nH]c2ccccc12)N1CCN(c2ncccn2)CC1,train,8,0,1,363654 +pos,POS-C034121,O=C(Cc1c[nH]c2cc(Cl)ccc12)NCC1CCOC1,train,5,0,1,458170 +pos,POS-C034122,O=C(Cc1c[nH]c2ccc(F)cc12)NC1CCCN(Cc2ccc(F)cc2F)C1=O,train,5,0,1,331181 +pos,POS-C034123,O=C(Cc1c[nH]c2ccccc12)N1CC(N2CC3CCCC3C2)C1,train,8,0,1,294677 +pos,POS-C034124,O=C(Cc1c[nH]c2ccccc12)N1CCC(Oc2cnccn2)C1,train,5,0,1,473283 +pos,POS-C034125,O=C(Cc1c[nH]c2ccccc12)N1CCN(C(=O)c2cc(-c3ccncc3)n[nH]2)CC1,train,8,0,1,351511 +pos,POS-C034126,O=C(Cc1c[nH]c2ccccc12)N1CCN(C(c2ccccc2)c2ccccc2)CC1,train,7,0,1,392011 +pos,POS-C034127,O=C(Cc1c[nH]c2ccccc12)N1CCN(S(=O)(=O)c2ccc(Cl)c3nonc23)CC1,train,5,0,1,277259 +pos,POS-C034128,O=C(Cc1c[nH]c2ccccc12)N1CCN(S(=O)(=O)c2cccc3nonc23)CC1,train,5,0,1,280711 +pos,POS-C034131,O=C(Cc1c[nH]c2ccccc12)NC1CN(c2ccccn2)C1,train,8,0,1,211509 +pos,POS-C034133,O=C(Cc1c[nH]c2ccccc12)NCC(c1cccnc1)S(=O)(=O)c1ccccc1,train,5,0,1,349955 +pos,POS-C034134,O=C(Cc1c[nH]c2ccccc12)N[C@@H]1c2ccccc2C[C@@H]1O,train,5,0,1,245967 +pos,POS-C034136,O=C(Cc1c[nH]c2ncccc12)N1CC(C(F)(F)F)C1,train,8,0,1,38054 +pos,POS-C034137,O=C(Cc1c[nH]c2ncccc12)N1CCc2c1cccc2C(F)(F)F,train,8,0,1,200021 +pos,POS-C034138,O=C(Cc1c[nH]c2ncccc12)NC1(c2ccc(Cl)cc2)CCC1,train,8,0,1,244807 +pos,POS-C034139,O=C(Cc1c[nH]c2ncccc12)NCc1cc(Cl)ccn1,train,8,0,1,512326 +pos,POS-C034140,O=C(Cc1c[nH]c2ncccc12)NCc1ccc(C(F)(F)F)cc1,train,8,0,1,159183 +pos,POS-C034141,O=C(Cc1c[nH]c2ncccc12)NCc1cccc(Br)c1,train,5,0,1,119726 +pos,POS-C034142,O=C(Cc1cc(-c2ccc(Cl)cc2)on1)NCc1ccccn1,train,5,0,1,158790 +pos,POS-C034143,O=C(Cc1cc(-c2ccc(F)cc2)on1)NCc1ccco1,train,5,0,1,119163 +pos,POS-C034144,O=C(Cc1cc(-c2ccc3c(c2)OCO3)on1)N1CCOCC1,train,8,0,1,127729 +pos,POS-C034145,O=C(Cc1cc(-c2ccccc2)on1)N1CCOCC1CCO,train,8,0,1,524630 +pos,POS-C034147,O=C(Cc1cc(-c2ccccc2F)on1)NCc1ccccn1,train,8,0,1,159435 +pos,POS-C034149,O=C(Cc1cc(=O)nc(SCc2ccc(F)cc2)[nH]1)NCC1CCCCC1,train,8,0,1,292018 +pos,POS-C034150,O=C(Cc1cc(=O)oc2cc(O)ccc12)N[C@H](CSCc1ccccc1)C(=O)O,train,5,0,1,307690 +pos,POS-C034151,O=C(Cc1cc(C(F)(F)F)ccn1)N1CC(C2CCOCC2)C1,train,8,0,1,137242 +pos,POS-C034152,O=C(Cc1cc(Cl)cc2c1OCC2)N1CCCC(c2ccn[nH]2)C1,train,8,0,1,216063 +pos,POS-C034153,O=C(Cc1cc(Cl)ccc1Sc1ccccc1)N1CCOCC1,train,8,0,1,209070 +pos,POS-C034154,O=C(Cc1cc2ccccc2[nH]c1=O)N1CCN(CCc2ccccc2)CC1,train,8,0,1,354716 +pos,POS-C034156,O=C(Cc1ccc(-c2ccccc2)cc1)N1C2CCC1CC(F)C2,train,8,0,1,312901 +pos,POS-C034157,O=C(Cc1ccc(-c2ccccc2)cc1)NCCc1cccs1,train,18,0,1,281059 +pos,POS-C034158,O=C(Cc1ccc(-n2c(=O)[nH]c3ccsc3c2=O)cc1)N1CCC(N2CCCCC2)CC1,train,5,0,1,368952 +pos,POS-C034160,O=C(Cc1ccc(-n2cnnn2)cc1)Nc1cnn(CC2CCCO2)c1,train,5,0,1,468821 +pos,POS-C034161,O=C(Cc1ccc(Br)cc1)NC1CCC12CCOCC2,train,5,0,1,141123 +pos,POS-C034164,O=C(Cc1ccc(Br)cc1)NS(=O)(=O)c1ccc(F)c2ncccc12,train,5,0,1,156322 +pos,POS-C034165,O=C(Cc1ccc(C(F)(F)F)cc1)N1CC2CN(c3nccs3)CC2C1,train,8,0,1,529087 +pos,POS-C034167,O=C(Cc1ccc(C(F)(F)F)cc1)N1CCc2[nH]cnc2C12CCOCC2,train,8,0,1,251710 +pos,POS-C034168,O=C(Cc1ccc(Cl)c(Cl)c1)N1CCC(c2nc(-c3ccccn3)no2)CC1,train,5,0,1,277127 +pos,POS-C034169,O=C(Cc1ccc(Cl)cc1)N1C2CCC1CC(n1ccnn1)C2,train,5,0,1,468470 +pos,POS-C034170,O=C(Cc1ccc(Cl)cc1)N1CCC(Oc2ccccn2)C1,train,5,0,1,166160 +pos,POS-C034171,O=C(Cc1ccc(Cl)cc1)N1CCC(Oc2ccncc2)CC1,train,8,0,1,212431 +pos,POS-C034173,O=C(Cc1ccc(Cl)cc1)NC(c1ccccc1)c1ccccc1,train,5,0,1,304962 +pos,POS-C034174,O=C(Cc1ccc(Cl)cc1)NC1CC(=O)N(c2ccccc2)C1,train,8,0,1,528481 +pos,POS-C034175,O=C(Cc1ccc(Cl)cc1)NCC1(c2cccs2)CC1,train,8,0,1,126016 +pos,POS-C034176,O=C(Cc1ccc(Cl)cc1)NCC1CCN(Cc2ccco2)CC1,train,8,0,1,261263 +pos,POS-C034177,O=C(Cc1ccc(Cl)cc1)NCCCNC(=O)c1ccco1,train,8,0,1,462233 +pos,POS-C034178,O=C(Cc1ccc(Cl)cc1)NCCNC(=O)c1cccs1,train,5,0,1,89313 +pos,POS-C034181,O=C(Cc1ccc(Cl)cc1)NCc1cncc(C2CC2)c1,train,13,0,2,467333 +pos,POS-C034182,O=C(Cc1ccc(Cl)cc1)NCc1nccnc1-c1cccnc1,train,8,0,1,201519 +pos,POS-C034188,O=C(Cc1ccc(F)cc1)N/N=C/c1ccc(Cl)cc1Cl,train,5,0,1,82058 +pos,POS-C034190,O=C(Cc1ccc(F)cc1)N1C2CCC1CC(n1cncn1)C2,train,7,0,1,174908 +pos,POS-C034191,O=C(Cc1ccc(F)cc1)N1CC(Cn2cc(Cl)cn2)C1,train,5,0,1,89159 +pos,POS-C034194,O=C(Cc1ccc(F)cc1)N1CCC(c2ccsc2)CC1,train,8,0,1,171286 +pos,POS-C034195,O=C(Cc1ccc(F)cc1)N1CCCC(Oc2cnccn2)C1,train,5,0,1,170998 +pos,POS-C034196,O=C(Cc1ccc(F)cc1)N1CCCN(c2ncccc2-c2nc(C3CC3)no2)CC1,train,8,0,1,547068 +pos,POS-C034199,O=C(Cc1ccc(F)cc1)N1CCSC(c2ccccc2)CC1,train,5,0,1,252100 +pos,POS-C034200,O=C(Cc1ccc(F)cc1)NC1(c2cccs2)CCCC1,train,5,0,1,171281 +pos,POS-C034201,O=C(Cc1ccc(F)cc1)NCC(c1ccsc1)c1ccco1,train,5,0,1,203806 +pos,POS-C034203,O=C(Cc1ccc(F)cc1)NCc1ccc(-c2cccs2)o1,train,5,0,1,159541 +pos,POS-C034204,O=C(Cc1ccc(F)cc1)NCc1ccc(-c2ccoc2)nc1,train,8,0,1,201811 +pos,POS-C034205,O=C(Cc1ccc(F)cc1)NCc1ccc(C(=O)O)c(C2CC2)n1,train,5,0,1,206339 +pos,POS-C034206,O=C(Cc1ccc(F)cc1)NCc1nnnn1C1CCCCC1,train,5,0,1,142028 +pos,POS-C034209,O=C(Cc1ccc(F)cc1)Nc1ccc(N2CCCCC2=O)cc1,train,6,0,1,478996 +pos,POS-C034210,O=C(Cc1ccc(F)cc1)Nc1ccc2c(c1)N(S(=O)(=O)c1cccs1)CCC2,train,8,0,1,306748 +pos,POS-C034211,O=C(Cc1ccc(F)cc1)Nc1cccc(C2OCCCO2)c1,train,8,0,1,209825 +pos,POS-C034212,O=C(Cc1ccc(F)cc1)Nc1nc2c(Cl)cccc2s1,train,8,0,1,455810 +pos,POS-C034213,O=C(Cc1ccc(F)cc1F)N1CC(N2CC3CCCC3C2)C1,train,8,0,1,223578 +pos,POS-C034215,O=C(Cc1ccc(NC(=O)C2(c3ccccc3)CCOCC2)cc1)NCc1cccs1,train,5,0,1,377182 +pos,POS-C034217,O=C(Cc1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCOCC1,train,8,0,1,311382 +pos,POS-C034219,O=C(Cc1ccc(OC(F)(F)F)cc1)N1CCc2nc3cc[nH]n3c(=O)c2C1,train,8,0,1,201708 +pos,POS-C034220,O=C(Cc1ccc(OC(F)(F)F)cc1)NC1CCC(O)(c2ccccc2)CC1,train,5,0,1,312645 +pos,POS-C034223,O=C(Cc1ccc2c(c1)CCC2)N1CCC(c2nnc3n2CCC3)CC1,train,8,0,1,543119 +pos,POS-C034224,O=C(Cc1ccc2c(c1)CCO2)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,train,5,0,1,308741 +pos,POS-C034225,O=C(Cc1ccc2c(c1)CCO2)Nc1ccc(Br)cn1,train,8,0,1,84932 +pos,POS-C034229,O=C(Cc1ccc2c(c1)OCO2)N1CCC(Oc2cccc3cccnc23)CC1,train,8,0,1,351082 +pos,POS-C034230,O=C(Cc1ccc2c(c1)OCO2)NCCn1nc2c(cc1=O)CCC2,train,8,0,1,214029 +pos,POS-C034231,O=C(Cc1ccc2c(c1)OCO2)Nc1cnn(C2CCOC2)c1,train,8,0,1,131298 +pos,POS-C034232,O=C(Cc1ccc2ccccc2c1)Nc1cc(C2CCC2)[nH]n1,train,8,0,1,479090 +pos,POS-C034233,O=C(Cc1ccc2ccccc2c1)Nc1ccc2c(c1)OCO2,train,5,0,1,532664 +pos,POS-C034236,O=C(Cc1cccc(C(=O)O)c1)NC1CCN(C(=O)c2ccccc2F)CC1,train,5,0,1,310659 +pos,POS-C034237,O=C(Cc1cccc(C(F)(F)F)c1)N/N=C/c1cccn1-c1ccc(I)cc1,train,8,0,1,274501 +pos,POS-C034239,O=C(Cc1cccc(C(F)(F)F)c1)N1CCC2CN(c3ccccn3)CC21,train,8,0,1,482394 +pos,POS-C034240,O=C(Cc1cccc(C(F)(F)F)c1)N1CCc2nc[nH]c2C1,train,8,0,1,87414 +pos,POS-C034241,O=C(Cc1cccc(Cl)c1)N1CCCC(c2nn[nH]n2)C1,train,5,0,1,65399 +pos,POS-C034242,O=C(Cc1cccc(Cl)c1)Nc1c[nH]ccc1=O,train,5,0,1,36479 +pos,POS-C034244,O=C(Cc1cccc(F)c1)NC1CCc2n[nH]c(=O)cc2C1,train,5,0,1,126538 +pos,POS-C034246,O=C(Cc1cccc(F)c1)N[C@H]1CCC(=O)N[C@@H]1c1ccccc1,train,5,0,1,478875 +pos,POS-C034247,O=C(Cc1cccc(F)c1)Nc1cc(-c2cccs2)no1,train,10,0,2,82578 +pos,POS-C034248,O=C(Cc1cccc(F)c1)Nc1ccccc1Oc1ccccc1,train,5,0,1,275402 +pos,POS-C034249,O=C(Cc1cccc(F)c1)Nc1cn[nH]c1C1CCNC1,train,5,0,1,95797 +pos,POS-C034251,O=C(Cc1cccc(OC(F)(F)F)c1)Nc1ccc(CCCCc2nnc(NC(=O)Cc3ccccn3)[se]2)nn1,train,5,0,1,384026 +pos,POS-C034252,O=C(Cc1cccc2ccccc12)N1CC(Cn2ccnc2)C1,train,8,0,1,479213 +pos,POS-C034254,O=C(Cc1cccc2ccccc12)NCC1(c2ccsc2)CC1,train,5,0,1,281064 +pos,POS-C034256,O=C(Cc1cccc2ccccc12)NCc1ccc(C2CC2)nc1,train,8,0,1,308451 +pos,POS-C034257,O=C(Cc1cccc2ccccc12)NCc1cncc(-c2ccsc2)c1,train,8,0,1,544611 +pos,POS-C034258,O=C(Cc1cccc2ccccc12)NCc1cnn2c1CCCC2,train,5,0,1,538879 +pos,POS-C034259,O=C(Cc1cccc2ccccc12)Nc1cc(-c2ccccn2)no1,train,8,0,1,274790 +pos,POS-C034260,O=C(Cc1cccc2ccccc12)Nc1ccc2scnc2c1,train,8,0,1,532522 +pos,POS-C034262,O=C(Cc1cccc2ccccc12)Nc1onc2c1CCCC2,train,5,0,1,246063 +pos,POS-C034263,O=C(Cc1cccc2cccnc12)N1CCC(O)(C(F)(F)F)CC1,train,8,0,1,166526 +pos,POS-C034264,O=C(Cc1ccccc1)N/N=C(\c1ccccc1)c1cccnc1,train,8,0,1,276615 +pos,POS-C034265,O=C(Cc1ccccc1)N/N=C/c1ccc(Br)cc1,train,5,0,1,84914 +pos,POS-C034266,O=C(Cc1ccccc1)N1CCC(c2nc3ccccc3[nH]2)CC1,train,8,0,1,538981 +pos,POS-C034267,O=C(Cc1ccccc1)N1CCCC(C(=O)N2CCN(CC(F)(F)F)CC2)C1,train,8,0,1,296193 +pos,POS-C034268,O=C(Cc1ccccc1)N1CCCC(Oc2ccncc2Cl)C1,train,5,0,1,212416 +pos,POS-C034269,O=C(Cc1ccccc1)N1CCCC(c2nc(-c3cnccn3)no2)C1,train,5,0,1,250207 +pos,POS-C034270,O=C(Cc1ccccc1)N1CCN(C(=O)Cc2ccccc2)CC1,train,8,0,1,287069 +pos,POS-C034271,O=C(Cc1ccccc1)NC(=S)Nc1ccc(Cl)cn1,train,5,0,1,57411 +pos,POS-C034273,O=C(Cc1ccccc1)NCC(=O)OCC(=O)c1ccc(F)cc1,train,5,0,1,203855 +pos,POS-C034274,O=C(Cc1ccccc1)NCCC(=O)N1CCOC2CCCCC21,train,5,0,1,268391 +pos,POS-C034275,O=C(Cc1ccccc1)NCCCNC(=O)Cc1ccccc1,train,8,0,1,258909 +pos,POS-C034276,O=C(Cc1ccccc1)NCCCNC(=O)c1cccs1,train,8,0,1,134759 +pos,POS-C034277,O=C(Cc1ccccc1)NCCOc1cccc(C(F)(F)F)c1,train,8,0,1,466420 +pos,POS-C034280,O=C(Cc1ccccc1)Nc1cc(OCc2ccccc2)ncn1,train,8,0,1,533024 +pos,POS-C034281,O=C(Cc1ccccc1)Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1,train,5,0,1,479917 +pos,POS-C034282,O=C(Cc1ccccc1)Nc1ccc2c(c1)oc1ccccc12,train,8,0,1,537137 +pos,POS-C034283,O=C(Cc1ccccc1)Nc1ncc(Cc2ccccc2)s1,train,8,0,1,527955 +pos,POS-C034284,O=C(Cc1ccccc1)Nc1nnc(-c2ccccc2Cl)s1,train,5,0,1,117206 +pos,POS-C034285,O=C(Cc1ccccc1)Nc1nnc(CCSCCc2nnc(NC(=O)Cc3ccccc3)s2)s1,train,5,0,1,365891 +pos,POS-C034286,O=C(Cc1ccccc1)Nc1nnc(NC2CCN(c3nnc(NC(=O)Cc4ccccc4)s3)CC2)s1,train,5,0,1,377669 +pos,POS-C034288,O=C(Cc1ccccc1Br)NC1(c2nc(-c3ccncc3)no2)CCCCC1,train,5,0,1,309980 +pos,POS-C034289,O=C(Cc1ccccc1Br)NCc1ccccc1,train,5,0,1,86682 +pos,POS-C034290,O=C(Cc1ccccc1Cl)N(Cc1cccs1)C1CCOCC1,train,8,0,1,216339 +pos,POS-C034291,O=C(Cc1ccccc1Cl)N1CCC(COc2ccncc2Cl)CC1,train,8,0,1,251249 +pos,POS-C034292,O=C(Cc1ccccc1Cl)N1CCCN(C2CCSC2)CC1,train,8,0,1,189400 +pos,POS-C034293,O=C(Cc1ccccc1Cl)N1CCSC(c2ccco2)CC1,train,8,0,1,170423 +pos,POS-C034294,O=C(Cc1ccccc1Cl)NC1(c2cccs2)CCCC1,train,5,0,1,170451 +pos,POS-C034295,O=C(Cc1ccccc1Cl)NCCS(=O)(=O)N1CCN(c2ccccn2)CC1,train,8,0,1,261383 +pos,POS-C034297,O=C(Cc1ccccc1Cl)NCc1cc(-c2ccoc2)cs1,train,5,0,1,159005 +pos,POS-C034299,O=C(Cc1ccccc1Cl)NCc1cncc(-c2ccco2)c1,train,5,0,1,527455 +pos,POS-C034300,O=C(Cc1ccccc1Cl)NNC(=O)Nc1ccccc1,train,5,0,1,512698 +pos,POS-C034301,O=C(Cc1ccccc1Cl)Nc1ccc(-c2ccc3nncn3n2)cc1,train,5,0,1,477637 +pos,POS-C034302,O=C(Cc1ccccc1Cl)Nc1nc2ccccc2s1,train,8,0,1,82389 +pos,POS-C034303,O=C(Cc1ccccc1F)N1CCc2[nH]cnc2C1c1ccccc1,train,8,0,1,277580 +pos,POS-C034304,O=C(Cc1ccccc1F)NCC(=O)Nc1nc2ccccc2[nH]1,train,8,0,1,522279 +pos,POS-C034305,O=C(Cc1ccccc1[N+](=O)[O-])Nc1ccc(-c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2F)cc1,train,5,0,1,347517 +pos,POS-C034306,O=C(Cc1cccn1-c1ccc(Cl)cc1)NC1CCCC1,train,8,0,1,173941 +pos,POS-C034307,O=C(Cc1cccn1-c1ccc(F)cc1)NCc1ccc(F)cc1,train,8,0,1,241171 +pos,POS-C034308,O=C(Cc1cccn1-c1cccc(Cl)c1)NCc1ccccn1,train,8,0,1,203138 +pos,POS-C034310,O=C(Cc1cccn1-c1ccccc1)NCc1cc(F)ccc1F,train,8,0,1,241163 +pos,POS-C034311,O=C(Cc1cccnc1)N1CCC(Oc2ccncc2Br)C1,train,5,0,1,516525 +pos,POS-C034312,O=C(Cc1cccnc1)N1CCCC(COc2ncccc2C(F)(F)F)C1,train,8,0,1,251718 +pos,POS-C034314,O=C(Cc1cccnc1)N1CCSC(c2ccco2)CC1,train,8,0,1,134714 +pos,POS-C034315,O=C(Cc1cccnc1)NC(CO)c1ccccc1,train,5,0,1,93274 +pos,POS-C034317,O=C(Cc1cccnc1)NCCn1nc(C(F)(F)F)ccc1=O,train,8,0,1,509439 +pos,POS-C034318,O=C(Cc1cccnc1)NCc1cn(-c2ccccc2)nc1-c1ccc(F)cc1,train,8,0,1,491559 +pos,POS-C034319,O=C(Cc1cccnc1)NCc1nccnc1-c1ccsc1,train,8,0,1,121636 +pos,POS-C034320,O=C(Cc1cccs1)N(CCn1ccc(-c2ccncc2)n1)C1CCCC1,train,8,0,1,318770 +pos,POS-C034322,O=C(Cc1cccs1)N(Cc1ccoc1)Cc1cccs1,train,5,0,1,125046 +pos,POS-C034324,O=C(Cc1cccs1)N1CCC(n2cnc3ncccc3c2=O)CC1,train,5,0,1,211575 +pos,POS-C034325,O=C(Cc1cccs1)N1CCCC(Oc2ncc(Cl)cn2)C1,train,5,0,1,457156 +pos,POS-C034328,O=C(Cc1cccs1)N1CCN(c2cccc(Cl)c2)CC1,train,8,0,1,129710 +pos,POS-C034329,O=C(Cc1cccs1)N1CCN(c2cnn3cnnc3c2)CC1,train,5,0,1,94619 +pos,POS-C034331,O=C(Cc1cccs1)N1CCSC(c2cccs2)CC1,train,8,0,1,97979 +pos,POS-C034332,O=C(Cc1cccs1)N1CCc2nc3cc[nH]n3c(=O)c2C1,train,5,0,1,88382 +pos,POS-C034333,O=C(Cc1cccs1)NC1CCC(Oc2ccccn2)CC1,train,5,0,1,524529 +pos,POS-C034335,O=C(Cc1cccs1)NCCCn1ccnc1-c1ccccc1,train,8,0,1,214200 +pos,POS-C034336,O=C(Cc1cccs1)NCCn1ccc(-c2ccsc2)n1,train,8,0,1,91102 +pos,POS-C034338,O=C(Cc1cccs1)NCCn1nc2c(cc1=O)CCC2,train,8,0,1,96462 +pos,POS-C034339,O=C(Cc1cccs1)NCCn1ncc2c(N3CCN(c4ncccn4)CC3)ncnc21,train,8,0,1,316328 +pos,POS-C034340,O=C(Cc1cccs1)NCc1cccc(-n2ccc(C(=O)O)n2)c1,train,5,0,1,162358 +pos,POS-C034341,O=C(Cc1cccs1)NCc1cccnc1-c1ccsc1,train,8,0,1,121423 +pos,POS-C034342,O=C(Cc1cccs1)NCc1nccnc1-c1cccs1,train,5,0,1,456345 +pos,POS-C034343,O=C(Cc1cccs1)Nc1cnn(CC2CCOCC2)c1,train,8,0,1,103038 +pos,POS-C034344,O=C(Cc1cccs1)Nc1nnc(Cc2ccccc2)s1,train,8,0,1,456337 +pos,POS-C034345,O=C(Cc1cccs1)OC1CN(c2nc3c(C(F)(F)F)cccc3s2)C1,train,8,0,1,157758 +pos,POS-C034346,O=C(Cc1ccn(-c2ccc(F)cc2)n1)Nc1cc2n(n1)CCCC2,train,8,0,1,209718 +pos,POS-C034349,O=C(Cc1ccsc1)N1CC(c2ccccc2)C(c2ncon2)C1,train,6,0,1,207132 +pos,POS-C034350,O=C(Cc1ccsc1)N1CCCCC1c1nc(-c2ccncc2)no1,train,8,0,1,211595 +pos,POS-C034351,O=C(Cc1ccsc1)N1CCCN(C2CCSC2)CC1,train,8,0,1,514817 +pos,POS-C034353,O=C(Cc1ccsc1)NCC(c1ccco1)c1ccco1,train,5,0,1,125180 +pos,POS-C034355,O=C(Cc1ccsc1)NCCn1ccc(-c2cnccn2)n1,train,8,0,1,513149 +pos,POS-C034356,O=C(Cc1ccsc1)NCc1cccnc1Oc1ccccc1,train,8,0,1,204002 +pos,POS-C034357,O=C(Cc1ccsc1)NCc1ccnc(-c2cccs2)c1,train,8,0,1,121387 +pos,POS-C034358,O=C(Cc1ccsc1)NCc1nnc2cc(C(F)(F)F)ccn12,train,8,0,1,56423 +pos,POS-C034360,O=C(Cc1ccsc1)Nc1cccn2c(C3CCC3)nnc12,train,16,0,2,128601 +pos,POS-C034361,O=C(Cc1ccsc1)Nc1cnn(CC2CCCCO2)c1,train,8,0,1,103070 +pos,POS-C034362,O=C(Cc1cn(-c2ccccc2)nc1-c1ccc(F)cc1)NCC(=O)Nc1cccnc1,train,8,0,1,362302 +pos,POS-C034363,O=C(Cc1cn2c(n1)CCCC2)NCc1ccc(C(=O)O)cc1,train,8,0,1,175502 +pos,POS-C034364,O=C(Cc1cnn(-c2ccccc2)n1)N1CCOCC1CCO,train,5,0,1,143637 +pos,POS-C034366,O=C(Cc1coc2cc(F)ccc12)N1CCOC2(CCCOC2)C1,train,8,0,1,216961 +pos,POS-C034367,O=C(Cc1coc2ccc3ccccc3c12)NC1CCCCC1,train,16,0,2,285598 +pos,POS-C034369,O=C(Cc1coc2ccc3ccccc3c12)Nc1ccccc1F,train,8,0,1,274094 +pos,POS-C034370,O=C(Cc1coc2ccccc12)NC1(c2ncon2)CCOCC1,train,5,0,1,168094 +pos,POS-C034371,O=C(Cc1csc(-c2c(Cl)cccc2Cl)n1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,train,5,0,1,328480 +pos,POS-C034372,O=C(Cc1csc(-c2c(Cl)cccc2Cl)n1)N[C@@H](Cc1ccccc1)C(=O)O,train,5,0,1,275128 +pos,POS-C034373,O=C(Cc1csc(-c2ccc(Cl)cc2)n1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,train,5,0,1,328912 +pos,POS-C034376,O=C(Cc1csc(-c2ccc3c(c2)OCO3)n1)N1CCC(N2CCCC2)C1,train,8,0,1,289805 +pos,POS-C034380,O=C(Cc1csc(-c2ccccc2)n1)N[C@@H](Cc1ccccc1)C(=O)O,train,8,0,1,278000 +pos,POS-C034381,O=C(Cc1csc(-c2ccccc2Cl)n1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,train,8,0,1,328925 +pos,POS-C034382,O=C(Cc1csc(-c2ccccn2)n1)NCC1CN2CCCC2CO1,train,8,0,1,475654 +pos,POS-C034383,O=C(Cc1csc(-c2ccccn2)n1)NCCn1cccc1,train,8,0,1,128730 +pos,POS-C034384,O=C(Cc1csc(-c2ccccn2)n1)N[C@H](CO)Cc1ccccc1,train,5,0,1,249462 +pos,POS-C034387,O=C(Cc1csc(-n2cccc2)n1)NC(c1ccccc1)c1nc2ccccc2[nH]1,train,8,0,1,348773 +pos,POS-C034389,O=C(Cc1csc(C2CC2)n1)N[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)O,train,8,0,1,142510 +pos,POS-C034390,O=C(Cc1csc(Cc2ccc(F)cc2)n1)NCCCCN1CCN(c2ccccc2)CC1,train,4,0,1,551464 +pos,POS-C034391,O=C(Cc1csc(NC(=O)C2CC2)n1)NCc1ccc(Cl)cc1,train,5,0,1,125680 +pos,POS-C034392,O=C(Cc1csc(NC(=O)C2CC2)n1)Nc1ccc(Cl)c(Cl)c1,train,8,0,1,85070 +pos,POS-C034393,O=C(Cc1csc(NC(=O)c2ccccc2)n1)Nc1cccc(Br)c1,train,5,0,1,199586 +pos,POS-C034394,O=C(Cc1csc(Nc2ccc(F)cc2)n1)N1CCCC1,train,8,0,1,93029 +pos,POS-C034395,O=C(Cc1csc(Nc2cccc(Cl)c2)n1)N1CCN(c2ccccn2)CC1,train,8,0,1,281562 +pos,POS-C034396,O=C(Cc1csc(Nc2cccc(Cl)c2)n1)NCCc1ccccc1,train,8,0,1,533219 +pos,POS-C034397,O=C(Cc1csc(Nc2cccc(Cl)c2)n1)NCc1ccco1,train,16,0,2,119969 +pos,POS-C034398,O=C(Cc1csc(Nc2ccccc2)n1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,train,8,0,1,353799 +pos,POS-C034399,O=C(Cc1n[nH]c(=O)c2ccccc12)N1CCCC1Cc1ccc(F)cc1,train,5,0,1,308133 +pos,POS-C034400,O=C(Cc1n[nH]c(=O)c2ccccc12)N1CCOC(C(F)(F)F)C1,train,5,0,1,456523 +pos,POS-C034401,O=C(Cc1n[nH]c(=O)c2ccccc12)NC1CCN(c2ccccn2)C1,train,5,0,1,250202 +pos,POS-C034402,O=C(Cc1n[nH]c(=O)c2ccccc12)N[C@H](CO)Cc1ccccc1,train,5,0,1,533526 +pos,POS-C034403,O=C(Cc1n[nH]c(=O)c2ccccc12)Nc1ccc[nH]c1=O,train,5,0,1,84362 +pos,POS-C034404,O=C(Cc1n[nH]c2c1CCCC2)NC1CCCN(C(=O)N2CCCC2)C1,train,8,0,1,272087 +pos,POS-C034407,O=C(Cc1nc(C2CCOCC2)n[nH]1)NCCCC1CCCC1,train,8,0,1,197176 +pos,POS-C034410,O=C(Cc1nnc(-c2ccc3ncccc3c2)o1)Nc1ccc(OC(F)(F)F)cc1,train,8,0,1,273721 +pos,POS-C034411,O=C(Cc1nnc(-c2ccsc2)o1)N1CCc2ccccc2C1,train,8,0,1,162258 +pos,POS-C034412,O=C(Cc1nnc(-c2cnc(NC3Cc4ccccc4C3)nc2)o1)N1CCc2n[nH]nc2C1,train,5,0,1,545029 +pos,POS-C034413,O=C(Cc1noc(C2CC23CCNC3)n1)Nc1ccccc1,train,8,0,1,462667 +pos,POS-C034415,O=C(Cn1c(-c2ccccn2)nc2ccccc21)N1CCCC1,train,8,0,1,211501 +pos,POS-C034416,O=C(Cn1c(-c2ccccn2)nc2ccccc21)Nc1ccc(OC(F)(F)F)cc1,train,5,0,1,485502 +pos,POS-C034417,O=C(Cn1c(-c2nnco2)cc2ccccc21)NCC1CCCO1,train,5,0,1,172621 +pos,POS-C034419,O=C(Cn1c(=O)[nH]c(=O)c2ccccc21)N1CCCCC1,train,5,0,1,96593 +pos,POS-C034420,O=C(Cn1c(=O)[nH]c2ccccc21)N1CCCN(C(=O)c2ccccc2)CC1,train,8,0,1,313786 +pos,POS-C034422,O=C(Cn1c(=O)cnc2cc(C(=O)NC3CC3)ccc21)Nc1ccc(Cl)cc1,train,5,0,1,481458 +pos,POS-C034423,O=C(Cn1c(=O)n(-c2ccc(F)cc2)c(=O)c2oc3ccccc3c21)NCC1CCCO1,train,5,0,1,349063 +pos,POS-C034424,O=C(Cn1c(=O)n(-c2ccccc2)c2ncccc21)NC1CCN(Cc2ccccc2)CC1,train,8,0,1,385996 +pos,POS-C034425,O=C(Cn1c(=O)n(-c2ccccc2)c2ncccc21)NCCCN1CCOCC1,train,8,0,1,320660 +pos,POS-C034426,O=C(Cn1c(=O)n(C2CCCC2)c2ncccc21)Nc1ccc(Br)cc1,train,8,0,1,248029 +pos,POS-C034427,O=C(Cn1c(=O)n(CC2CS2)c2ccccc21)c1ccccc1,train,5,0,1,204060 +pos,POS-C034428,O=C(Cn1c(=O)n(CCc2ccccc2)c(=O)c2ncccc21)NCc1ccco1,train,8,0,1,331963 +pos,POS-C034429,O=C(Cn1c(=O)n(Cc2ccc(Cl)cc2)c(=O)c2ncccc21)Nc1ccc2c(c1)OCCO2,train,8,0,1,361949 +pos,POS-C034430,O=C(Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2oc3ccccc3c21)NCc1ccccc1,train,5,0,1,496612 +pos,POS-C034431,O=C(Cn1c(=O)n(Cc2ccccc2)c(=O)c2ncccc21)Nc1ccc(OC(F)(F)F)cc1,train,8,0,1,347868 +pos,POS-C034432,O=C(Cn1c(=O)n(Cc2ccncc2)c(=O)c2ncccc21)OCc1ccccc1,train,8,0,1,329505 +pos,POS-C034433,O=C(Cn1c(=O)n2nc(-c3cccc(F)c3)nc2c2ccccc21)c1cccc(Cl)c1,train,5,0,1,347465 +pos,POS-C034434,O=C(Cn1c(=O)nc(NC2CCCC2)c2ccccc21)Nc1cc(F)cc(F)c1,train,8,0,1,307985 +pos,POS-C034435,O=C(Cn1c(=O)oc2cc(Cl)ccc21)N1CCC2(CC1)OCCO2,train,5,0,1,129620 +pos,POS-C034436,O=C(Cn1c(=O)oc2ccc(Cl)cc21)N1CCc2ccccc2C1,train,5,0,1,201380 +pos,POS-C034437,O=C(Cn1c(=O)oc2ccccc21)N1CC2CN(c3ccc(C(F)(F)F)cn3)CC2C1,train,5,0,1,485997 +pos,POS-C034438,O=C(Cn1c(=O)oc2ccccc21)N1CCC(COc2cccc(C(F)(F)F)n2)C1,train,8,0,1,277452 +pos,POS-C034440,O=C(Cn1c(=O)oc2ccccc21)NCC1(c2ccsc2)CC1,train,5,0,1,466690 +pos,POS-C034441,O=C(Cn1c(=O)oc2ccccc21)NCCn1nc(-c2cccs2)cc1C1CC1,train,8,0,1,486233 +pos,POS-C034445,O=C(Cn1c(C2CCCCC2)nc2ccccc21)N1CCOC2(CCOCC2)C1,train,4,0,1,359588 +pos,POS-C034446,O=C(Cn1c(C2CCCO2)nc2ccccc21)NCc1ccco1,train,8,0,1,213837 +pos,POS-C034447,O=C(Cn1c(CN2CCOCC2)nc2ccccc21)N1CCCC1,train,8,0,1,476533 +pos,POS-C034448,O=C(Cn1c(Cl)nc2ccccc21)c1ccc2c(c1)OCCO2,train,5,0,1,157404 +pos,POS-C034449,O=C(Cn1c(NCCCO)nc2ccccc21)c1cccs1,train,5,0,1,517497 +pos,POS-C034450,O=C(Cn1c2c(c(=O)n(C3CCCCC3)c1=O)CCC2)Nc1ccc2c(c1)OCCO2,train,5,0,1,356957 +pos,POS-C034451,O=C(Cn1c2c(c(=O)n3ncnc13)CCCC2)c1ccc(Br)cc1,train,5,0,1,160978 +pos,POS-C034452,O=C(Cn1c2ccccc2c(=O)c2ccccc21)N[C@@H](Cc1ccccc1)C(=O)O,train,8,0,1,362344 +pos,POS-C034453,O=C(Cn1c2ccccc2n2ncnc12)c1ccc(Cl)cc1,train,5,0,1,116382 +pos,POS-C034455,O=C(Cn1cc(-c2ccccc2)c(N2CCOCC2)n1)N1CCN(c2ccccc2)CC1,train,8,0,1,379612 +pos,POS-C034456,O=C(Cn1cc(-c2ccccc2)c(N2CCOCC2)n1)Nc1ccc2c(c1)OCCO2,train,8,0,1,353880 +pos,POS-C034459,O=C(Cn1cc(-c2cnc3ccccc3c2)nn1)N1CCCC1,train,8,0,1,523099 +pos,POS-C034460,O=C(Cn1cc(-c2nc(-c3cccc(Br)c3)no2)ccc1=O)NC1CCCC1,train,5,0,1,279040 +pos,POS-C034461,O=C(Cn1cc(-c2nc(C3CC3)no2)ccc1=O)NCc1ccc(F)cc1F,train,5,0,1,241207 +pos,POS-C034464,O=C(Cn1cc(NC(=O)N2CCC(F)(F)C2)cn1)N1CCOCC1,train,8,0,1,73094 +pos,POS-C034468,O=C(Cn1ccc(C(F)(F)F)n1)N1CC(CO)C1,train,8,0,1,2486 +pos,POS-C034469,O=C(Cn1ccc(C(F)(F)F)n1)N1CCC(Nc2ccccc2)C1,train,8,0,1,130352 +pos,POS-C034470,O=C(Cn1ccc2ccc(F)cc21)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,train,5,0,1,305254 +pos,POS-C034471,O=C(Cn1ccc2ccccc21)N1CCSC(c2cccs2)CC1,train,8,0,1,253424 +pos,POS-C034474,O=C(Cn1ccc2ccccc21)NC1CCN(c2ccccn2)C1,train,8,0,1,253712 +pos,POS-C034475,O=C(Cn1ccc2ccccc21)NC1CCn2ccnc2C1,train,8,0,1,171932 +pos,POS-C034476,O=C(Cn1ccc2ccccc21)Nc1cc(-n2cncn2)ncn1,train,5,0,1,119640 +pos,POS-C034477,O=C(Cn1ccc2ccccc21)Nc1ccc(-c2ccn[nH]2)cc1,train,8,0,1,241955 +pos,POS-C034478,O=C(Cn1ccc2ccccc21)Nc1cnn(C2CCOCC2)c1,train,8,0,1,218762 +pos,POS-C034479,O=C(Cn1cccc(-c2nc(-c3ccc(Cl)cc3)no2)c1=O)N1CCCc2ccccc21,train,8,0,1,361931 +pos,POS-C034480,O=C(Cn1cccc(-c2nc(-c3ccccc3Cl)no2)c1=O)c1ccc(F)cc1,train,5,0,1,302530 +pos,POS-C034483,O=C(Cn1cccc1)N1CC(n2cc(COc3ccccc3)nn2)C1,train,5,0,1,215005 +pos,POS-C034485,O=C(Cn1cccc1)N1CCC(Oc2ccncc2Cl)C1,train,5,0,1,92130 +pos,POS-C034487,O=C(Cn1cccc1)N1CCc2nc3ccc(F)cn3c(=O)c2C1,train,8,0,1,522292 +pos,POS-C034489,O=C(Cn1cccc1)NCC1CCCN1c1nc2ccccc2o1,train,8,0,1,218802 +pos,POS-C034490,O=C(Cn1cccc1-c1nnc(-c2ccccc2)o1)N1CCN(C2CCCCC2)CC1,train,5,0,1,369529 +pos,POS-C034491,O=C(Cn1ccccc1=O)N1Cc2ncccc2N2CCC[C@H]2C1,train,5,0,1,218522 +pos,POS-C034492,O=C(Cn1cccn1)N1CCc2nc3ccc(Cl)cn3c(=O)c2C1,train,8,0,1,120230 +pos,POS-C034493,O=C(Cn1ccnc1)NCc1nnc2cc(C(F)(F)F)ccn12,train,13,0,1,36842 +pos,POS-C034494,O=C(Cn1ccnc1-c1ccnc(N2CCSCC2)c1)N1CCN(c2ccccc2)CC1,train,7,0,1,494119 +pos,POS-C034495,O=C(Cn1ccnc1-c1ccnc(N2CCSCC2)c1)NC1CCCC1,train,6,0,1,535944 +pos,POS-C034496,O=C(Cn1ccnc1[N+](=O)[O-])NCc1ccccc1,train,13,0,1,24662 +pos,POS-C034497,O=C(Cn1ccs/c1=N\C(=O)C(F)(F)F)c1ccccc1,train,8,0,1,54836 +pos,POS-C034498,O=C(Cn1cnc(-c2ccc(Cl)cc2)cc1=O)NC1CCCC1,train,5,0,1,523541 +pos,POS-C034499,O=C(Cn1cnc(-c2ccc(Cl)cc2)cc1=O)Nc1ccncc1,train,5,0,1,157513 +pos,POS-C034501,O=C(Cn1cnc(-c2ccc(F)cc2)cc1=O)Nc1ccccn1,train,5,0,1,157911 +pos,POS-C034502,O=C(Cn1cnc(-c2ccccc2)cc1=O)N1CCCCCC1,train,8,0,1,530565 +pos,POS-C034503,O=C(Cn1cnc(-c2ccccc2)cc1=O)N1CCN(c2ccc(F)c(Cl)c2)CC1,train,8,0,1,331067 +pos,POS-C034504,O=C(Cn1cnc(-c2ccccc2)cc1=O)NCCC(c1ccccc1)c1ccccc1,train,7,0,1,391419 +pos,POS-C034505,O=C(Cn1cnc(-c2cccs2)cc1=O)Nc1ccccc1Cl,train,5,0,1,117115 +pos,POS-C034507,O=C(Cn1cnc2c(c1=O)CCCC2)NCCCc1ccccc1,train,8,0,1,480445 +pos,POS-C034508,O=C(Cn1cnc2c(c1=O)CCCC2)Nc1ccc(Cl)c(Cl)c1,train,8,0,1,461691 +pos,POS-C034509,O=C(Cn1cnc2c(nnn2-c2ccccc2)c1=O)NCc1ccccc1CN1CCCC1=O,train,8,0,1,365049 +pos,POS-C034510,O=C(Cn1cnc2c(oc3ccccc32)c1=O)NC1CCOCC1,train,5,0,1,168076 +pos,POS-C034516,O=C(Cn1cnc2ccccc2c1=O)N1CC(Oc2ccnc(C(F)(F)F)c2)C1,train,8,0,1,240057 +pos,POS-C034517,O=C(Cn1cnc2ccccc2c1=O)NCc1ccc(Cl)cc1,train,8,0,1,158769 +pos,POS-C034518,O=C(Cn1cnc2ccccc2c1=O)NNC(=O)c1ccccc1,train,8,0,1,522073 +pos,POS-C034519,O=C(Cn1cnc2ccccc2c1=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,train,5,0,1,305775 +pos,POS-C034520,O=C(Cn1cnc2ccccc2c1=O)N[C@@H](Cc1ccccc1)C(=O)O,train,8,0,1,533090 +pos,POS-C034521,O=C(Cn1cnc2ccccc2c1=O)c1ccc(Cl)c(Cl)c1,train,5,0,1,115748 +pos,POS-C034522,O=C(Cn1cnc2ccccc2c1=O)c1ccc2ccccc2c1,train,5,0,1,537100 +pos,POS-C034523,O=C(Cn1cnc2nc3n(c2c1=O)CCC3)NCc1ccccc1,train,10,0,2,168771 +pos,POS-C034525,O=C(Cn1cnc2scc(-c3ccc(Br)cc3)c2c1=O)N1CCCC1,train,5,0,1,202805 +pos,POS-C034527,O=C(Cn1cnc2sccc2c1=O)NCC1(O)CCCCC1,train,8,0,1,459188 +pos,POS-C034528,O=C(Cn1cncn1)N/N=C/c1cccc(Br)c1,train,5,0,1,10116 +pos,POS-C034529,O=C(Cn1cncn1)N1CCC(c2ccc3cccnc3n2)CC1,train,8,0,1,173251 +pos,POS-C034530,O=C(Cn1cncn1)N1CCN(c2ccccc2F)CC1,train,5,0,1,66148 +pos,POS-C034531,O=C(Cn1cnnn1)N1CCN(C(=O)NC2CCc3c(Cl)cccc32)CC1,train,5,0,1,524355 +pos,POS-C034532,O=C(Cn1cnnn1)N1CCc2ccccc2C1Cc1ccccc1,train,5,0,1,250027 +pos,POS-C034533,O=C(Cn1cnnn1)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nncs3)CS[C@H]12,train,5,0,1,507141 +pos,POS-C034534,O=C(Cn1nc(-c2ccc(Cl)cc2)ccc1=O)N1CCCCCC1,train,5,0,1,216157 +pos,POS-C034535,O=C(Cn1nc(-c2ccc(F)cc2)c2sc(N3CCCC3)nc2c1=O)NCCc1ccccc1,train,5,0,1,375397 +pos,POS-C034536,O=C(Cn1nc(-c2ccc3ccccc3c2)ccc1=O)N[C@@H](Cc1ccccc1)C(=O)O,train,8,0,1,494584 +pos,POS-C034537,O=C(Cn1nc(-c2cccc3ccccc23)ccc1=O)N[C@@H](Cc1ccccc1)C(=O)O,train,5,0,1,494592 +pos,POS-C034538,O=C(Cn1nc(-c2ccccc2)c2sc(N3CCCCC3)nc2c1=O)NCc1ccco1,train,5,0,1,352789 +pos,POS-C034539,O=C(Cn1nc(-c2ccccc2)ccc1=O)N[C@@H](Cc1ccccc1)C(=O)O,train,5,0,1,307331 +pos,POS-C034541,O=C(Cn1nc(-c2ccccc2F)ccc1=O)N[C@@H](Cc1ccccc1)C(=O)O,train,5,0,1,305275 +pos,POS-C034542,O=C(Cn1nc(-c2cccnc2)n(C2CC2)c1=O)Nc1ccc(OC(F)(F)F)cc1,train,8,0,1,532760 +pos,POS-C034543,O=C(Cn1nc(-c2ccco2)ccc1=O)Nc1ccccc1-c1cn2c(n1)CCCC2,train,7,0,1,350159 +pos,POS-C034546,O=C(Cn1nc(C(=O)N2CCOCC2)cc1-c1cccs1)NCCc1ccc(F)cc1,train,5,0,1,335733 +pos,POS-C034547,O=C(Cn1nc(C(=O)N2CCOCC2)cc1C1CC1)Nc1cccc(C(F)(F)F)c1,train,8,0,1,284278 +pos,POS-C034549,O=C(Cn1nc(C(F)(F)F)c2c1CCCC2)NCCc1ccccc1,train,5,0,1,216518 +pos,POS-C034550,O=C(Cn1nc(C(F)(F)F)c2c1CCOC2)NCc1nccs1,train,8,0,1,39991 +pos,POS-C034551,O=C(Cn1nc(C(F)(F)F)cc1C1CC1)NCC1CCCO1,train,8,0,1,71101 +pos,POS-C034552,O=C(Cn1nc(C(F)(F)F)cc1C1CC1)NCc1ccco1,train,5,0,1,60924 +pos,POS-C034554,O=C(Cn1nc(C(F)F)cc1C(F)F)N/N=C/c1cccc(I)c1,train,5,0,1,56495 +pos,POS-C034555,O=C(Cn1nc(C2CC2)ccc1=O)NCCCc1ccccc1,train,7,0,1,530594 +pos,POS-C034559,O=C(Cn1nc(N2CCCCCC2)c2ccccc2c1=O)NC1CCc2ccccc21,train,5,0,1,378860 +pos,POS-C034562,O=C(Cn1nc2c(N3CCSCC3)nccn2c1=O)Nc1ccc2c(c1)OCCO2,train,5,0,1,254470 +pos,POS-C034563,O=C(Cn1nc2c(c1NC(=O)CC1CCCCC1)CSC2)NCC1CCCO1,train,5,0,1,301164 +pos,POS-C034564,O=C(Cn1nc2c(c1NC(=O)COc1ccc(Cl)cc1)CSC2)NCc1ccc(F)cc1,train,5,0,1,544771 +pos,POS-C034568,O=C(Cn1nc2ccccn2c1=O)N1CCCC1c1ccccc1Cl,train,8,0,1,205861 +pos,POS-C034572,O=C(Cn1ncc2c(=O)[nH]cnc21)NC(CCCc1ccccc1)c1ccccc1,train,5,0,1,352626 +pos,POS-C034574,O=C(Cn1ncc2ccccc21)N1CCC(c2nc(-c3ccccn3)no2)CC1,train,8,0,1,486265 +pos,POS-C034575,O=C(Cn1ncc2ccccc2c1=O)N[C@@H](Cc1ccccc1)C(=O)O,train,5,0,1,533085 +pos,POS-C034576,O=C(Cn1ncc2ccccc2c1=O)Nc1nncs1,train,5,0,1,35389 +pos,POS-C034577,O=C(Cn1ncc2cccnc21)N1CCCCCCC1,train,5,0,1,514486 +pos,POS-C034578,O=C(Cn1ncc2ncccc21)N1CCC2(CC1)CC2(F)F,train,8,0,1,92454 +pos,POS-C034579,O=C(Cn1ncccc1=O)N1CC2(CC(c3ccccc3)C2)C1,train,8,0,1,473885 +pos,POS-C034580,O=C(Cn1ncccc1=O)N1CCC(Cc2ccccc2)CC1,train,5,0,1,530671 +pos,POS-C034581,O=C(Cn1ncccc1=O)N1CCC(Oc2cnccn2)C1,train,5,0,1,509843 +pos,POS-C034582,O=C(Cn1ncccc1=O)N1CCN(c2ccc(F)cc2)CC1,train,8,0,1,130595 +pos,POS-C034583,O=C(Cn1ncccc1=O)N1CCN(c2ncnc(-c3ccccc3)c2F)CC1,train,8,0,1,482069 +pos,POS-C034584,O=C(Cn1ncccc1=O)NCc1cccnc1-c1cccnc1,train,8,0,1,162779 +pos,POS-C034585,O=C(Cn1ncn2nc(-c3ccc(F)cc3)cc2c1=O)Nc1ccc2c(c1)OCCO2,train,5,0,1,303574 +pos,POS-C034586,O=C(Cn1ncn2nc(-c3cccc4ccccc34)cc2c1=O)N1CCCc2ccccc21,train,5,0,1,383503 +pos,POS-C034588,O=C(Cn1ncn2nccc2c1=O)NC1CC(=O)N(C2CCCCC2)C1,train,8,0,1,189176 +pos,POS-C034589,O=C(Cn1nnc(-c2ccc(Br)cc2)n1)N1CCCC1,train,5,0,1,41101 +pos,POS-C034590,O=C(Cn1nnc(-c2ccccc2)n1)N/N=C/c1ccccc1C(F)(F)F,train,8,0,1,521686 +pos,POS-C034592,O=C(Cn1nnc(-c2ccncc2)c1-c1ccccc1)Nc1ccc(-c2ccccc2)cn1,train,5,0,1,383356 +pos,POS-C034594,O=C(Cn1nnc2ccccc21)N1CCCCCC1c1ccccc1,train,8,0,1,539366 +pos,POS-C034596,O=C(Cn1nnc2ccccc21)NNC(=S)NCc1ccccc1,train,5,0,1,516978 +pos,POS-C034597,O=C(Cn1nnc2ccccc21)c1ccc(-c2ccccc2)cc1,train,8,0,1,274713 +pos,POS-C034599,O=C(Cn1nnc2ccccc2c1=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,train,5,0,1,276850 +pos,POS-C034600,O=C(Cn1nnc2ccccc2c1=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,train,5,0,1,204892 +pos,POS-C034601,O=C(Cn1nnc2ccccc2c1=O)N[C@@H](Cc1ccccc1)C(=O)O,train,5,0,1,204882 +pos,POS-C034602,O=C(Cn1nnc2ccccc2c1=O)Nc1nc2ccccc2[nH]1,train,8,0,1,117779 +pos,POS-C034607,O=C(N(CCc1ccccc1)C1CCCCC1)n1ncc(-c2ccc(OC(F)(F)F)cc2)n1,train,5,0,1,366332 +pos,POS-C034608,O=C(N(c1ccccc1)c1ccccc1)n1nnc2ccccc21,train,5,0,1,239595 +pos,POS-C034609,O=C(N/N=C(/c1ccccc1)c1cccnc1)c1ccc(Cl)cc1Cl,train,8,0,1,238818 +pos,POS-C034610,O=C(N/N=C(\N=Cc1ccco1)c1ccccc1)c1ccccc1,train,5,0,1,240313 +pos,POS-C034611,O=C(N/N=C(\c1ccccc1)c1ccccn1)c1ccccn1,train,8,0,1,200526 +pos,POS-C034614,O=C(N/N=C/c1c(O)ccc2ccccc12)c1ccccc1O,train,5,0,1,200293 +pos,POS-C034615,O=C(N/N=C/c1c[nH]c2ccccc12)c1cccc2ccccc12,train,8,0,1,274732 +pos,POS-C034616,O=C(N/N=C/c1c[nH]c2ccccc12)c1csc2c1CCCC2,train,8,0,1,207829 +pos,POS-C034617,O=C(N/N=C/c1cc(O)c(O)cc1O)c1cc2ccccc2cc1O,train,5,0,1,200446 +pos,POS-C034618,O=C(N/N=C/c1ccc(-c2ccc(Cl)cc2)o1)c1cccnc1,train,8,0,1,156499 +pos,POS-C034621,O=C(N/N=C/c1ccc(Br)s1)Nc1ccccc1,train,5,0,1,21446 +pos,POS-C034622,O=C(N/N=C/c1ccc(COc2ccc(Br)cc2)o1)c1ccc2c(c1)OCO2,train,5,0,1,274260 +pos,POS-C034625,O=C(N/N=C/c1ccc(O)c(O)c1)c1cc2ccccc2cc1O,train,5,0,1,200408 +pos,POS-C034627,O=C(N/N=C/c1ccc(Oc2nc(Cl)ncc2F)cc1)c1cccc(Br)c1,train,5,0,1,198114 +pos,POS-C034629,O=C(N/N=C/c1ccc(Sc2nc3ccccc3c(=O)n2-c2ccccc2)o1)c1ccncc1,train,8,0,1,373343 +pos,POS-C034630,O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1ccc(O)cc1,train,10,0,1,450946 +pos,POS-C034633,O=C(N/N=C/c1cccc(Cl)c1Cl)Nc1ccccc1,train,5,0,1,56019 +pos,POS-C034635,O=C(N/N=C/c1cccc(O)c1)c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1,train,8,0,1,532304 +pos,POS-C034636,O=C(N/N=C/c1cccc(OC2CSC2)c1)c1ccccc1O,train,8,0,1,466718 +pos,POS-C034637,O=C(N/N=C/c1cccc2ccccc12)c1cc2ccccc2o1,train,8,0,1,537116 +pos,POS-C034638,O=C(N/N=C/c1ccccn1)c1ccc(OC2CCCC2)cc1,train,16,0,1,473715 +pos,POS-C034640,O=C(N/N=C/c1cccs1)c1ccc(C(=O)N/N=C/c2cccs2)nc1,train,5,0,1,158191 +pos,POS-C034642,O=C(N/N=C/c1ccncc1)c1ccccc1Br,train,8,0,1,35674 +pos,POS-C034643,O=C(N/N=C/c1ccoc1)c1cc(C2CC2)nc2ccccc12,train,8,0,1,527573 +pos,POS-C034644,O=C(N/N=C/c1ccoc1)c1sc2cccc(Cl)c2c1Cl,train,10,0,2,80183 +pos,POS-C034646,O=C(N/N=C/c1cn[nH]c1-c1ccc(F)cc1)c1ccncc1,train,8,0,1,117443 +pos,POS-C034647,O=C(N/N=C/c1cn[nH]c1-c1ccccc1)c1ccc(Cl)cc1Cl,train,5,0,1,156393 +pos,POS-C034648,O=C(N/N=C/c1coc2ccccc2c1=O)c1cccnc1,train,5,0,1,116648 +pos,POS-C034650,O=C(N/N=C1\CCCc2ccccc21)c1c[nH]c2ccccc12,train,5,0,1,243665 +pos,POS-C034651,O=C(N1CC(Cn2cncn2)C1)C1(c2cccs2)CCCC1,train,8,0,1,519780 +pos,POS-C034653,O=C(N1CC(S(=O)(=O)c2ccc(Cl)cc2)C1)C1(c2cccs2)CCCC1,train,5,0,1,251450 +pos,POS-C034656,O=C(N1CC(n2nccn2)C1)C1(c2ccccc2)CCOCC1,train,5,0,1,181077 +pos,POS-C034657,O=C(N1CC2CN(c3nccs3)CC2C1)C1(c2ccc(F)cc2)CC1,train,8,0,1,251980 +pos,POS-C034659,O=C(N1CCC(N2CCS(=O)(=O)CC2)CC1)C1(c2cccc(F)c2)CCC1,train,8,0,1,297678 +pos,POS-C034660,O=C(N1CCC(Oc2ccncc2Cl)CC1)C1(c2cccs2)CCCC1,train,8,0,1,288743 +pos,POS-C034661,O=C(N1CCC(c2cccs2)S(=O)(=O)CC1)C1(c2cccs2)CCCC1,train,5,0,1,263381 +pos,POS-C034662,O=C(N1CCC(c2nn[nH]n2)C1)C1(c2ccccc2)CCCC1,train,8,0,1,184309 +pos,POS-C034663,O=C(N1CCC(n2nc(C3CC3)[nH]c2=O)CC1)C12CSC(C1)C2,train,5,0,1,149199 +pos,POS-C034664,O=C(N1CCCC1)N1CCN(c2nc3ccccc3o2)CC1,train,8,0,1,519236 +pos,POS-C034665,O=C(N1CCCCCC1)N1CCN(C(=O)N2CCOCC2)CC1,train,13,0,1,154997 +pos,POS-C034666,O=C(N1CCN(Cc2cscn2)CC1)C1(O)CCCC1,train,5,0,1,511291 +pos,POS-C034667,O=C(N1CCOCC1)N1CC(Cn2cc(Br)cn2)C1,train,5,0,1,30047 +pos,POS-C034670,O=C(N1CCOCC1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1,train,5,0,1,101871 +pos,POS-C034671,O=C(N1CCc2ccccc2C1)[C@]12CNC[C@H]1CCOC2,train,8,0,1,186491 +pos,POS-C034674,O=C(N1CCn2ncnc2C1)C1(c2cccc(Cl)c2)CC1,train,8,0,1,89408 +pos,POS-C034676,O=C(N=C(NC(=O)OCc1ccccc1)n1cccn1)OCc1ccccc1,train,5,0,1,278405 +pos,POS-C034677,O=C(N=C1SC2CS(=O)(=O)CC2N1c1ccc(Cl)cc1)c1ccc(Br)cc1,train,5,0,1,199554 +pos,POS-C034679,O=C(N=c1scc(-c2ccc(C3CCCCC3)cc2)n1CCO)c1ccccc1,train,5,0,1,493914 +pos,POS-C034680,O=C(NC(=Nc1cc(C(F)(F)F)[nH]n1)Nc1cc(F)cc(Cl)c1)c1cccc(Cl)c1,train,8,0,1,471762 +pos,POS-C034682,O=C(NC(=S)N1CCCC1)c1ccc(-c2ccccc2)cc1,train,5,0,1,211147 +pos,POS-C034683,O=C(NC(=S)N1CCCCCC1)c1ccc(Cl)cc1Cl,train,5,0,1,65169 +pos,POS-C034684,O=C(NC(=S)N1CCCc2ccccc21)c1cccs1,train,5,0,1,88171 +pos,POS-C034687,O=C(NC(=S)NC1=NN(c2ccccc2)CC1)c1ccccc1,train,5,0,1,165588 +pos,POS-C034688,O=C(NC(=S)NC1CCCCC1)c1ccccc1Br,train,5,0,1,67851 +pos,POS-C034689,O=C(NC(=S)NCCOCc1ccc(Cl)cc1)c1cncc(Br)c1,train,5,0,1,122299 +pos,POS-C034690,O=C(NC(=S)NCc1cccnc1)c1ccc2c(c1)OCCO2,train,8,0,1,516438 +pos,POS-C034692,O=C(NC(=S)Nc1ccc(Cl)cn1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1,train,5,0,1,472606 +pos,POS-C034693,O=C(NC(=S)Nc1ccc(Cl)cn1)c1ccc2c(c1)OCCO2,train,5,0,1,83290 +pos,POS-C034694,O=C(NC(=S)Nc1ccc(I)cn1)c1cccs1,train,8,0,1,20153 +pos,POS-C034695,O=C(NC(=S)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccc(Br)cc1,train,8,0,1,199596 +pos,POS-C034696,O=C(NC(=S)Nc1cccc2c(NC(=S)NC(=O)c3ccco3)cccc12)c1ccco1,train,5,0,1,328434 +pos,POS-C034697,O=C(NC(=S)Nc1cccc2ncccc12)c1cccs1,train,5,0,1,82878 +pos,POS-C034699,O=C(NC(=S)Nc1ccccc1NC(=S)NC(=O)c1ccccc1)c1ccccc1,train,5,0,1,329499 +pos,POS-C034701,O=C(NC(=S)Nc1ccccn1)c1ccccc1Br,train,5,0,1,35697 +pos,POS-C034702,O=C(NC(=S)Nc1cccnc1)c1ccc2c(c1)OCO2,train,8,0,1,56765 +pos,POS-C034704,O=C(NC(=S)Nc1nc2ccccc2s1)c1ccccc1,train,5,0,1,82863 +pos,POS-C034705,O=C(NC(=S)Nc1ncccc1OC(=O)c1ccc2c(c1)OCCO2)c1ccc2c(c1)OCCO2,train,8,0,1,362053 +pos,POS-C034709,O=C(NC(C(=O)O)n1nnc2ccccc21)OCc1ccccc1,train,5,0,1,516153 +pos,POS-C034710,O=C(NC(CC(F)(F)F)c1ccccc1)C1CC(C2CC2)=NO1,train,5,0,1,130231 +pos,POS-C034711,O=C(NC(CCO)C1CCOCC1)c1cc(F)c(F)cc1Cl,train,5,0,1,98188 +pos,POS-C034712,O=C(NC(CN1CCCC1)c1ccccc1)c1cnn2ccncc12,train,8,0,1,256856 +pos,POS-C034713,O=C(NC(CN1CCCC1=O)c1ccccc1)C1CCCN(C(=O)Cc2ccc(F)cc2)C1,train,8,0,1,551428 +pos,POS-C034714,O=C(NC(CN1CCCC1=O)c1ccccc1)c1cccc2cn[nH]c12,train,5,0,1,283039 +pos,POS-C034715,O=C(NC(CN1CCOCC1)c1ccccc1)c1cc(C(F)(F)F)c[nH]c1=O,train,8,0,1,251739 +pos,POS-C034717,O=C(NC(CO)C1CC1)c1ccc2c(=O)n(-c3ccccc3)c(=O)[nH]c2c1,train,5,0,1,482130 +pos,POS-C034718,O=C(NC(CO)CN1CCCCC1)c1cc(F)cc(Cl)c1,train,8,0,1,105162 +pos,POS-C034722,O=C(NC(CO)Cc1ccccc1)c1cc(-c2ccccn2)n[nH]1,train,8,0,1,473200 +pos,POS-C034723,O=C(NC(CO)Cc1ccccc1)c1ccccc1,train,8,0,1,132473 +pos,POS-C034724,O=C(NC(CO)c1ccccc1)C1CC(=O)N(c2n[nH]c3cc(Br)ccc23)C1,train,5,0,1,279045 +pos,POS-C034727,O=C(NC(Cc1c[nH]c2ccccc12)C(=O)O)c1ccco1,train,5,0,1,121268 +pos,POS-C034728,O=C(NC(Cc1c[nH]c2ccccc12)c1nc2ccccc2[nH]1)c1ccccc1,train,8,0,1,362434 +pos,POS-C034729,O=C(NC(Cc1cc(=O)[nH]c2ccccc12)C(=O)O)c1ccc(Cl)cc1,train,13,0,1,239874 +pos,POS-C034731,O=C(NC(Cc1ccccc1)C(=O)N1CCCC1)C(O)C(O)c1nc2ccccc2s1,train,8,0,1,547166 +pos,POS-C034732,O=C(NC(Cc1ccccc1)C(=O)O)c1ccc(F)cc1,train,5,0,1,120898 +pos,POS-C034734,O=C(NC(Cc1ccccc1)C(=O)O)c1cccnc1,train,8,0,1,456556 +pos,POS-C034735,O=C(NC(Cc1ccccc1)c1n[nH]c(=O)[nH]1)C1CC1,train,5,0,1,510144 +pos,POS-C034736,O=C(NC(Cc1ccccc1)c1nc2ccccc2[nH]1)c1cc(-c2ccccn2)n[nH]1,train,8,0,1,362557 +pos,POS-C034737,O=C(NC(Cc1ccccc1)c1nc2ccccc2[nH]1)c1cc(-c2ccco2)[nH]n1,train,5,0,1,348710 +pos,POS-C034738,O=C(NC(Cc1ccccc1)c1nnc(N2CCCCCC2)o1)C1CC1,train,8,0,1,296832 +pos,POS-C034739,O=C(NC(Cc1ccccn1)C(=O)O)C1CCCCC1,train,5,0,1,105862 +pos,POS-C034742,O=C(NC(NC(=S)Nc1ccc(F)c([N+](=O)[O-])c1)C(Cl)(Cl)Cl)C(c1ccccc1)c1ccccc1,train,15,0,1,347996 +pos,POS-C034743,O=C(NC(c1cccc(F)c1)c1ccccn1)c1cc(=O)[nH]c2ccc(F)cc12,train,8,0,1,328052 +pos,POS-C034748,O=C(NC(c1ccccc1)c1nc2ccccc2[nH]1)c1ccco1,train,6,0,1,240298 +pos,POS-C034749,O=C(NC(c1ccccc1)c1nn[nH]n1)c1ccn(-c2ccc(Cl)cc2Cl)n1,train,5,0,1,198673 +pos,POS-C034750,O=C(NC(c1cccnc1)C1CCOCC1)c1ccc2c(c1)OCO2,train,5,0,1,252977 +pos,POS-C034751,O=C(NC(c1cccnc1)C1CCOCC1)c1ccsc1,train,8,0,1,134722 +pos,POS-C034754,O=C(NC1(C(=O)O)CC1)c1cc2ccccc2o1,train,8,0,1,506829 +pos,POS-C034755,O=C(NC1(C(=O)O)CC1)c1ccccc1Cl,train,8,0,1,10317 +pos,POS-C034756,O=C(NC1(C(=O)O)CCC1)c1cc2ccccc2[nH]1,train,5,0,1,61592 +pos,POS-C034757,O=C(NC1(C(=O)O)CCC1)c1ccc2ccccc2c1,train,5,0,1,125072 +pos,POS-C034758,O=C(NC1(C(=O)O)CCCC1)C1CC12CCCC2,train,8,0,1,77561 +pos,POS-C034759,O=C(NC1(C(=O)O)CCCC1)C1CC=CC1,train,8,0,1,30887 +pos,POS-C034760,O=C(NC1(C(=O)O)CCCC1)c1cc(Cl)ccc1F,train,5,0,1,39481 +pos,POS-C034761,O=C(NC1(C(=O)O)CCCC1)c1cc(F)ccc1F,train,8,0,1,39801 +pos,POS-C034762,O=C(NC1(C(=O)O)CCCC1)c1cccc(F)c1Cl,train,8,0,1,39491 +pos,POS-C034763,O=C(NC1(C(=O)O)CCCCC1)N1CCc2ccccc21,train,8,0,1,142455 +pos,POS-C034764,O=C(NC1(C(=O)O)CCCCC1)c1ccccc1Cl,train,8,0,1,65557 +pos,POS-C034765,O=C(NC1(C(=O)O)CCOC1)C1CC(=O)N(c2ccccc2Cl)C1,train,5,0,1,129625 +pos,POS-C034766,O=C(NC1(C(=O)O)CCOC1)c1ccn(-c2ccccc2)n1,train,5,0,1,90850 +pos,POS-C034767,O=C(NC1(C(=O)O)CCOCC1)c1ccc(C2CCC2)cc1,train,10,0,1,185603 +pos,POS-C034768,O=C(NC1(C(=O)O)CCOCC1)c1cn2ccccc2n1,train,8,0,1,64241 +pos,POS-C034769,O=C(NC1(C(=O)O)CCSC1)c1ccc(Cl)o1,train,5,0,1,62 +pos,POS-C034770,O=C(NC1(C(=O)O)CCc2ccccc21)C1CCCCO1,train,5,0,1,140921 +pos,POS-C034771,O=C(NC1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2-c1ccccc1F)c1cccs1,train,5,0,1,198083 +pos,POS-C034772,O=C(NC1(C(F)(F)F)N=C(c2ccccc2)N(C2CCCC2)C1=O)c1ccco1,train,8,0,1,277394 +pos,POS-C034774,O=C(NC1(C(F)F)CC1)c1nc(C2CC2)n(-c2ccccc2)n1,train,8,0,1,516716 +pos,POS-C034775,O=C(NC1(CCO)CCOCC1)c1cccc2[nH]c(C(F)F)nc12,train,8,0,1,518669 +pos,POS-C034776,O=C(NC1(CCO)CCOCC1)c1noc2c1CCc1ccccc1-2,train,5,0,1,259269 +pos,POS-C034778,O=C(NC1(CO)CCOCC1)c1cccc(N2CCCC2=O)c1,train,5,0,1,187064 +pos,POS-C034779,O=C(NC1(c2ccc(F)cc2)CCOCC1)c1ccn(-c2ccccc2F)n1,train,5,0,1,306550 +pos,POS-C034782,O=C(NC1(c2cccs2)CCCC1)c1cncc(Br)c1,train,5,0,1,89060 +pos,POS-C034783,O=C(NC1(c2nc(-c3ccncc3)no2)CCCCC1)c1ccc(C(F)(F)F)cc1,train,5,0,1,485985 +pos,POS-C034784,O=C(NC1(c2ncccn2)CCOCC1)c1ccncc1,train,8,0,1,94016 +pos,POS-C034785,O=C(NC1(c2nccs2)CCCC1)c1ncccc1Cl,train,8,0,1,60501 +pos,POS-C034786,O=C(NC12CCCC1N(c1cc(F)ncn1)CCC2)C1CC2CCCC21,train,8,0,1,297691 +pos,POS-C034787,O=C(NC12CCCC1NCC2)c1cc(C(F)(F)F)ccn1,train,8,0,1,65699 +pos,POS-C034788,O=C(NC12CCCC1NCC2)c1coc(-c2ccccn2)n1,train,8,0,1,462706 +pos,POS-C034790,O=C(NC12CCCC1NCC2)c1nn2c(c1Br)CCC2,train,8,0,1,72897 +pos,POS-C034791,O=C(NC1=NCCS1)c1cccc2c(Br)cccc12,train,5,0,1,453280 +pos,POS-C034793,O=C(NC1CC(=O)N(C2CCCCC2)C1)c1cnc2ccsc2c1,train,8,0,1,220820 +pos,POS-C034795,O=C(NC1CC(=O)N(c2ccc(Cl)cc2)C1)N(CCO)Cc1ccccc1,train,5,0,1,286135 +pos,POS-C034796,O=C(NC1CC(=O)N(c2ccc3c(c2)OCCO3)C1)N1CCN(c2ccc(F)cc2)CC1,train,8,0,1,354649 +pos,POS-C034797,O=C(NC1CC(=O)N(c2cccc(F)c2)C1)N1CCC(O)CC1,train,5,0,1,518990 +pos,POS-C034801,O=C(NC1CC(c2ccccc2F)C1)N1CC(CO)C1,train,5,0,1,514164 +pos,POS-C034802,O=C(NC1CC1)C(=O)C(Cc1ccccc1)NC(=O)[C@H]1CCC(=O)N1Cc1ccccc1,train,8,0,1,378210 +pos,POS-C034803,O=C(NC1CC1)C(=O)N1CCN(S(=O)(=O)CC2CCCCO2)CC1,train,5,0,1,114449 +pos,POS-C034805,O=C(NC1CC1)C(c1ccccc1)n1cc(C2(O)CCCCC2)nn1,train,8,0,1,265112 +pos,POS-C034806,O=C(NC1CC1)C1CCCN(C(=O)c2cccc(OCC(F)F)n2)C1,train,8,0,1,182439 +pos,POS-C034807,O=C(NC1CC1)C1CCCN(C(=O)c2cccnc2OCC(F)F)C1,train,8,0,1,182431 +pos,POS-C034808,O=C(NC1CC1)C1CCCN(c2nc3ncn(CC(=O)N4CCc5ccccc5C4)c(=O)c3s2)C1,train,5,0,1,379178 +pos,POS-C034809,O=C(NC1CC1)C1CCCN1C(=O)Cn1c(=O)cnc2ccccc21,train,5,0,1,218975 +pos,POS-C034811,O=C(NC1CC1)C1CCCN1C(=O)NCc1ccc(N2CCCC2=O)cc1,train,5,0,1,296917 +pos,POS-C034813,O=C(NC1CC1)C1CCCN1C(=O)c1cccc(C(F)(F)F)c1,train,5,0,1,130218 +pos,POS-C034815,O=C(NC1CC1)C1CCN(Cc2cc3ccccc3n2Cc2cccc(Cl)c2)CC1,train,8,0,1,550487 +pos,POS-C034816,O=C(NC1CC1)C1CCN(S(=O)(=O)Cc2ccc(F)cc2)CC1,train,8,0,1,145174 +pos,POS-C034817,O=C(NC1CC1)C1CN(Cc2c(F)cccc2Cl)CCO1,train,8,0,1,513815 +pos,POS-C034819,O=C(NC1CC1)C1CN(Cc2cccc3ccccc23)CCO1,train,8,0,1,258959 +pos,POS-C034820,O=C(NC1CC1)C1CN(Cc2nnc(C(F)(F)F)o2)CCO1,train,8,0,1,505872 +pos,POS-C034821,O=C(NC1CC1)C1CN(c2cc(C3CCC3)ncn2)CCO1,train,8,0,1,149020 +pos,POS-C034822,O=C(NC1CC1)C1CN(c2cnc3cc(Cl)ccc3n2)CCO1,train,8,0,1,129868 +pos,POS-C034824,O=C(NC1CC1)C1CN(c2nc3cnccc3s2)CCO1,train,6,0,1,67137 +pos,POS-C034826,O=C(NC1CC1)C1CN(c2nccc(C(F)(F)F)n2)CCO1,train,8,0,1,43202 +pos,POS-C034827,O=C(NC1CC1)C1CN(c2ncccc2C(F)(F)F)CCO1,train,13,0,2,65707 +pos,POS-C034828,O=C(NC1CC1)C1CN(c2ncnc3c2CCCC3)CCO1,train,6,0,1,149014 +pos,POS-C034829,O=C(NC1CC1)C1CN(c2ncnc3ccc(F)cc23)CCO1,train,8,0,1,130616 +pos,POS-C034830,O=C(NC1CC1)C1CN(c2ncnc3sccc23)CCO1,train,8,0,1,67090 +pos,POS-C034832,O=C(NC1CC1)N1CCOC(c2noc(-c3ccccc3)n2)C1,train,8,0,1,135718 +pos,POS-C034833,O=C(NC1CC1)c1ccc(C(=O)N2CCCN(c3cccnn3)CC2)cc1,train,8,0,1,290455 +pos,POS-C034834,O=C(NC1CC1)c1ccc(N2CCC(NCc3ccc(F)c(F)c3)C2)nc1,train,8,0,1,286288 +pos,POS-C034835,O=C(NC1CC1)c1ccc(N2CCc3cccc(C(F)(F)F)c3C2)nc1,train,5,0,1,245153 +pos,POS-C034837,O=C(NC1CC1)c1nc(Nc2ccc(F)cc2)c2ccccc2n1,train,7,0,1,201912 +pos,POS-C034838,O=C(NC1CC1c1cccc(F)c1)N1C2CCC1C(CO)C2,train,5,0,1,182620 +pos,POS-C034841,O=C(NC1CCC(C(=O)NS(=O)(=O)CC2CCC2)CC1)C1CCCC1,train,8,0,1,237735 +pos,POS-C034842,O=C(NC1CCC(C(=O)O)CC1)c1cnnn1-c1ccccc1Cl,train,5,0,1,517114 +pos,POS-C034843,O=C(NC1CCC(CO)CC1)C1CC(=O)N(c2cn[nH]c2)C1,train,5,0,1,111101 +pos,POS-C034844,O=C(NC1CCC(CO)CC1)c1ccc(-c2cn[nH]c2)cn1,train,8,0,1,519320 +pos,POS-C034845,O=C(NC1CCC(CO)CC1)c1coc(-c2ccccc2)n1,train,8,0,1,179779 +pos,POS-C034846,O=C(NC1CCC(F)(F)CC1)NC1CC12CCOCC2,train,5,0,1,455456 +pos,POS-C034847,O=C(NC1CCC(F)(F)CC1)NC1CCOc2c(Cl)cccc21,train,5,0,1,136611 +pos,POS-C034848,O=C(NC1CCC(F)(F)CC1)c1cccnc1-n1cncn1,train,5,0,1,63362 +pos,POS-C034849,O=C(NC1CCC(O)CC1)N1CC=C(c2ccc(O)cc2)CC1,train,5,0,1,230774 +pos,POS-C034850,O=C(NC1CCC(O)CC1)N1CCC(n2ccnc2)CC1,train,5,0,1,113803 +pos,POS-C034852,O=C(NC1CCC(O)CC1)N1CCN(c2cnccn2)CC1,train,5,0,1,112908 +pos,POS-C034853,O=C(NC1CCC(O)CC1)N1CCOC(c2cc(F)c(Cl)cc2Cl)C1,train,5,0,1,182039 +pos,POS-C034854,O=C(NC1CCC(O)CC1)N1CCn2c(nnc2-c2ccccc2)C1,train,10,0,1,229248 +pos,POS-C034857,O=C(NC1CCC(O)CC1)c1ccc2c(c1)CCC=C2,train,8,0,1,185276 +pos,POS-C034858,O=C(NC1CCC(O)CC1)c1nn(-c2ccccc2F)cc1O,train,8,0,1,517617 +pos,POS-C034859,O=C(NC1CCC(Oc2cnccn2)CC1)c1cccs1,train,5,0,1,96353 +pos,POS-C034860,O=C(NC1CCC1)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1,train,5,0,1,148073 +pos,POS-C034861,O=C(NC1CCC12CCOCC2)c1cccc(OC(F)(F)F)c1,train,8,0,1,134138 +pos,POS-C034862,O=C(NC1CCC12CCOCC2)c1cccc(Oc2ccc(F)cc2)c1,train,5,0,1,312929 +pos,POS-C034864,O=C(NC1CCC2CCCCC2C1)c1coc(C2CCOCC2)n1,train,5,0,1,271218 +pos,POS-C034865,O=C(NC1CCC2OCCOC2C1)c1ccc(-c2ccccc2)cc1,train,8,0,1,316554 +pos,POS-C034867,O=C(NC1CCCC1)C1CCCN(c2ccccn2)C1,train,8,0,1,150312 +pos,POS-C034870,O=C(NC1CCCC1)N1CCC(Oc2ncc(F)cn2)CC1,train,5,0,1,108093 +pos,POS-C034873,O=C(NC1CCCC1)N1CCN(Cc2nc3cc(-c4ccccc4)ccc3o2)CC1,train,8,0,1,368890 +pos,POS-C034876,O=C(NC1CCCC1)c1cn(Cc2ccccc2)nc1OCc1ccccc1,train,8,0,1,354753 +pos,POS-C034878,O=C(NC1CCCC1)c1cnn(-c2ncccc2Cl)c1C(F)(F)F,train,8,0,1,86822 +pos,POS-C034880,O=C(NC1CCCC1)c1sc2cc(Cl)ccc2c1Cl,train,5,0,1,58737 +pos,POS-C034881,O=C(NC1CCCC12CC2)N1CC(Cn2cnnc2)C2(CCC2)C1,train,8,0,1,236273 +pos,POS-C034884,O=C(NC1CCCCC1)C1CCN(Cc2noc(-c3ccc(F)cc3)n2)CC1,train,8,0,1,543490 +pos,POS-C034888,O=C(NC1CCCCC1)N1CC(Cn2cc(Br)cn2)C1,train,8,0,1,76402 +pos,POS-C034889,O=C(NC1CCCCC1)N1CC2CN(c3nccs3)CC2C1,train,9,0,1,153031 +pos,POS-C034890,O=C(NC1CCCCC1)N1CCCN(C2CCSCC2)CC1,train,8,0,1,197818 +pos,POS-C034892,O=C(NC1CCCCC1)N1CCN(c2ncnc3sccc23)CC1,train,8,0,1,470567 +pos,POS-C034893,O=C(NC1CCCCC1)N[C@@H](Cc1ccccc1)C(=O)N1CCCCC1,train,8,0,1,326359 +pos,POS-C034896,O=C(NC1CCCCC1)c1cc(NC(=O)C2CC2)ccc1Cl,train,5,0,1,182099 +pos,POS-C034900,O=C(NC1CCCCC1)c1ncn(-c2ccc(Cl)cc2)n1,train,5,0,1,95302 +pos,POS-C034901,O=C(NC1CCCCC1NC(=O)C1CCCCC1)C1CCCCC1,train,5,0,1,302153 +pos,POS-C034903,O=C(NC1CCCCCC1)C1CC(=O)N(CCc2c[nH]c3ccc(F)cc23)C1,train,8,0,1,342932 +pos,POS-C034904,O=C(NC1CCCCCC1)C1CCCN(C(=O)Cc2cccc3ccccc23)C1,train,5,0,1,550759 +pos,POS-C034905,O=C(NC1CCCCCC1)C1CCCN(c2ncnc3c2oc2ccccc23)C1,train,5,0,1,357880 +pos,POS-C034906,O=C(NC1CCCCCC1)c1ccc(-c2ccsc2)nc1,train,6,0,1,469149 +pos,POS-C034908,O=C(NC1CCCCCC1)c1cccc(COCC(F)(F)F)c1,train,8,0,1,186202 +pos,POS-C034909,O=C(NC1CCCCCC1CO)C(c1ccccc1)n1cnc2ccccc21,train,8,0,1,492835 +pos,POS-C034911,O=C(NC1CCCCNC1=O)c1ccc2c(c1)CCC2,train,5,0,1,142176 +pos,POS-C034912,O=C(NC1CCCCNC1=O)c1ccccc1-c1ccc(C(F)(F)F)cc1,train,8,0,1,537962 +pos,POS-C034913,O=C(NC1CCCN(C(=O)c2ccccc2)C1)c1ccccn1,train,8,0,1,473693 +pos,POS-C034914,O=C(NC1CCCN(C(=O)c2ccccc2)C1)c1n[nH]c2c1CCCC2,train,8,0,1,293066 +pos,POS-C034915,O=C(NC1CCCN(c2cc(N3CCCC3)ncn2)C1)c1ccsc1,train,5,0,1,475890 +pos,POS-C034916,O=C(NC1CCCN(c2ccccc2F)C1)C1CCOCC1,train,8,0,1,189616 +pos,POS-C034917,O=C(NC1CCCN(c2ccccc2F)C1)c1cnn2cccnc12,train,8,0,1,209726 +pos,POS-C034918,O=C(NC1CCCN(c2ccccc2F)C1=O)N1CCCOCC1,train,8,0,1,186270 +pos,POS-C034920,O=C(NC1CCCN(c2cccnn2)C1)[C@H]1CCO[C@@H]1c1cccnc1,train,8,0,1,535230 +pos,POS-C034922,O=C(NC1CCCNCC1)c1cccc(Cl)c1,train,8,0,1,46486 +pos,POS-C034923,O=C(NC1CCCS(=O)(=O)C1)N1CCOCC1,train,5,0,1,447332 +pos,POS-C034924,O=C(NC1CCCS(=O)(=O)C1)c1ccc(C(=O)O)nc1,train,8,0,1,26871 +pos,POS-C034929,O=C(NC1CCCc2ccccc21)c1ccc(-n2nc(N3CCCC3)ccc2=O)cc1,train,5,0,1,377287 +pos,POS-C034930,O=C(NC1CCCc2ccccc21)c1csc2c1CCCC2,train,8,0,1,257847 +pos,POS-C034931,O=C(NC1CCCn2ncnc21)c1ccccc1OC(F)(F)F,train,8,0,1,509336 +pos,POS-C034932,O=C(NC1CCN(C(=O)C2CC2)CC1)NC1CCC(F)(F)CC1,train,8,0,1,153398 +pos,POS-C034933,O=C(NC1CCN(C(=O)C2NCCOc3ccccc32)CC1)c1ccc(F)cc1,train,8,0,1,545328 +pos,POS-C034934,O=C(NC1CCN(C(=O)CC(F)(F)F)CC1)c1csc(C2CCCO2)n1,train,5,0,1,141727 +pos,POS-C034935,O=C(NC1CCN(C(=O)CCc2ccccc2)CC1)C1CCc2nnnn2CC1,train,8,0,1,324571 +pos,POS-C034936,O=C(NC1CCN(C(=O)CCc2ccccc2)CC1)c1cc(C2CC2)[nH]c(=O)c1,train,8,0,1,547476 +pos,POS-C034937,O=C(NC1CCN(C(=O)c2ccccc2)CC1)c1cc2cccn2cn1,train,8,0,1,283026 +pos,POS-C034940,O=C(NC1CCN(C(=O)c2ccco2)CC1)C1CCCN(CC(F)(F)F)C1,train,8,0,1,230348 +pos,POS-C034942,O=C(NC1CCN(C(=O)c2ccoc2)CC1)C1CCCN(CC(F)(F)F)C1,train,8,0,1,230356 +pos,POS-C034945,O=C(NC1CCN(C2CCCCC2)CC1)NC1C2CCOC2C12CCCC2,train,8,0,1,347260 +pos,POS-C034946,O=C(NC1CCN(C2CCOCC2)C1)c1ccc(F)cc1Cl,train,8,0,1,141204 +pos,POS-C034947,O=C(NC1CCN(C2CCOCC2)C1)c1ccc2nccnc2c1,train,8,0,1,225610 +pos,POS-C034948,O=C(NC1CCN(CC(F)(F)F)C1=O)c1[nH]c2ccccc2c1Br,train,5,0,1,84861 +pos,POS-C034949,O=C(NC1CCN(CC(F)(F)F)CC1)c1cnn2ccncc12,train,8,0,1,509953 +pos,POS-C034951,O=C(NC1CCN(CC(F)F)CC1)c1nnn(-c2ccc(F)cc2)c1C1CC1,train,8,0,1,258248 +pos,POS-C034952,O=C(NC1CCN(CC2CC2)CC1)N1CCOC(c2cccc(F)c2)C1,train,8,0,1,298629 +pos,POS-C034954,O=C(NC1CCN(CCCCC2(C(=O)NCC(F)(F)F)c3ccccc3-c3ccccc32)CC1)c1ccccc1-c1ccc(C(F)(F)F)cc1,train,12,0,1,418749 +pos,POS-C034955,O=C(NC1CCN(CCc2ccccc2)CC1)N1CCN(c2ccccn2)CC1,train,8,0,1,359712 +pos,POS-C034958,O=C(NC1CCN(Cc2ccccc2)C1=O)N1CCN(C2CC2)C(=O)C1,train,5,0,1,535722 +pos,POS-C034960,O=C(NC1CCN(Cc2ccccc2)CC1)C1CCN(c2cncnc2N2CCCC2)CC1,train,5,0,1,389309 +pos,POS-C034961,O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(I)cc1,train,8,0,1,479653 +pos,POS-C034962,O=C(NC1CCN(Cc2ccccc2)CC1)c1csc(-c2ccc(N3CCCC3)nc2)n1,train,5,0,1,379696 +pos,POS-C034963,O=C(NC1CCN(Cc2ccccc2)CC1)c1nnn(-c2ccc(Br)cc2)n1,train,8,0,1,538623 +pos,POS-C034964,O=C(NC1CCN(Cc2ccsc2)C1)c1ccc(Cl)s1,train,8,0,1,63061 +pos,POS-C034966,O=C(NC1CCN(c2cc3c(nn2)CCCC3)CC1)c1cccc(C(F)(F)F)c1,train,6,0,1,315264 +pos,POS-C034968,O=C(NC1CCN(c2ccc(-c3ccccc3Cl)nn2)CC1)c1ccccn1,train,8,0,1,307852 +pos,POS-C034969,O=C(NC1CCN(c2cccc(Cl)c2)C1=O)c1ccc2[nH]c(=O)[nH]c2n1,train,5,0,1,159000 +pos,POS-C034970,O=C(NC1CCN(c2cccc(OC(F)(F)F)c2)C1=O)N1CCCCO1,train,8,0,1,134038 +pos,POS-C034971,O=C(NC1CCN(c2ccccc2Cl)C1=O)c1onc2c1CCCC2,train,8,0,1,208942 +pos,POS-C034972,O=C(NC1CCN(c2ccccc2F)C1=O)N1CCc2cc(F)ccc2C1,train,5,0,1,279351 +pos,POS-C034973,O=C(NC1CCN(c2ccccn2)CC1)C1CCCCN1S(=O)(=O)c1cccs1,train,8,0,1,297001 +pos,POS-C034974,O=C(NC1CCN(c2nc3ccccc3[nH]2)CC1)C1CCC1,train,8,0,1,187501 +pos,POS-C034975,O=C(NC1CCN(c2nccs2)CC1)c1ccc2[nH]cnc2n1,train,8,0,1,94506 +pos,POS-C034976,O=C(NC1CCN(c2nccs2)CC1)c1ccc2cc[nH]c2c1,train,7,0,1,172961 +pos,POS-C034978,O=C(NC1CCN(c2nnc3ccc(Cl)cn23)CC1)c1ccc(N2CCCC2=O)cc1,train,4,0,1,490071 +pos,POS-C034979,O=C(NC1CCN(c2nnc3ccccn23)CC1)c1cc2c(s1)CCCC2,train,8,0,1,483633 +pos,POS-C034980,O=C(NC1CCNCC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O,train,13,0,1,32770 +pos,POS-C034981,O=C(NC1CCNCC1)c1[nH]ncc1NC(=O)c1c(Cl)cccc1Cl,train,10,0,1,129388 +pos,POS-C034982,O=C(NC1CCNCC1)c1ccc2ccccc2c1,train,5,0,1,134431 +pos,POS-C034983,O=C(NC1CCNCC1)c1cccc2cccnc12,train,5,0,1,458250 +pos,POS-C034984,O=C(NC1CCOC1)NC1CCC2CCCCC2C1,train,8,0,1,515249 +pos,POS-C034985,O=C(NC1CCOC1)c1cc(-c2ccco2)nc2ccccc12,train,7,0,1,204073 +pos,POS-C034988,O=C(NC1CCOC2(CCCCC2)C1)N1CCCC(Cn2ccnn2)C1,train,8,0,1,272753 +pos,POS-C034989,O=C(NC1CCOC2(CCCCC2)C1)c1cccnc1-n1cccn1,train,8,0,1,265144 +pos,POS-C034990,O=C(NC1CCOC2(CCOCC2)C1)c1cncc(O)c1,train,8,0,1,105958 +pos,POS-C034993,O=C(NC1CCOCC1)N(Cc1ccsc1)CC(F)(F)F,train,5,0,1,46648 +pos,POS-C034994,O=C(NC1CCOCC1)N1C2CCC1CC(n1cc(Cl)cn1)C2,train,5,0,1,150190 +pos,POS-C034995,O=C(NC1CCOCC1)N1CC(n2cnc3ccccc32)C1,train,8,0,1,519503 +pos,POS-C034996,O=C(NC1CCOCC1)N1CC(n2nc(-c3cccc(F)c3)ccc2=O)C1,train,8,0,1,255469 +pos,POS-C034997,O=C(NC1CCOCC1)N1CCC(c2nnc3ccc(C4CC4)nn23)CC1,train,8,0,1,269552 +pos,POS-C034998,O=C(NC1CCOCC1)N1CCN(c2ncc(F)cn2)C(=O)C1,train,5,0,1,71321 +pos,POS-C034999,O=C(NC1CCOCC1)N1CCN(c2nccs2)C(=O)C1,train,5,0,1,452370 +pos,POS-C035000,O=C(NC1CCOCC1)c1ccc(-c2cc(-c3cn[nH]c3-c3ccccn3)ccn2)cc1,train,4,0,1,375153 +pos,POS-C035002,O=C(NC1CCS(=O)(=O)CC1)C1CCC2CCCCC2C1,train,5,0,1,154786 +pos,POS-C035003,O=C(NC1CCc2c(Cl)cccc21)N1CCCS(=O)(=O)CC1,train,5,0,1,101993 +pos,POS-C035005,O=C(NC1CCc2c(F)cccc21)NC1CCCC12CCOCC2,train,5,0,1,266555 +pos,POS-C035006,O=C(NC1CCc2ccc(F)cc21)c1cn[nH]c1-c1ccccc1,train,5,0,1,241362 +pos,POS-C035007,O=C(NC1CCc2ccccc21)c1nnn(Cc2ccccc2)c1-n1cccc1,train,5,0,1,350101 +pos,POS-C035008,O=C(NC1CCc2ccccc2OC1)c1ccncc1F,train,8,0,1,123479 +pos,POS-C035009,O=C(NC1CCc2nc[nH]c2C1)NC1C2CCC1Cc1ccccc1C2,train,8,0,1,543127 +pos,POS-C035010,O=C(NC1CCc2nc[nH]c2C1)c1cc(C2CC2)nc2ccccc12,train,5,0,1,282873 +pos,POS-C035011,O=C(NC1CCc2ncccc2C1)c1cc(F)c(Cl)cc1F,train,5,0,1,118423 +pos,POS-C035013,O=C(NC1CCn2nccc2C1)C1(c2cccs2)CCCC1,train,8,0,1,184119 +pos,POS-C035014,O=C(NC1CN(C2CCOCC2)C1)c1cccc(Br)c1,train,5,0,1,101786 +pos,POS-C035015,O=C(NC1CN(Cc2cccc(F)c2)CCC1CO)C1CC1,train,8,0,1,189632 +pos,POS-C035017,O=C(NC1CN(c2ccccn2)C1)C1CCCc2ccccc21,train,8,0,1,255653 +pos,POS-C035019,O=C(NC1CN(c2ccccn2)C1)c1ccc(F)cc1Cl,train,8,0,1,85148 +pos,POS-C035020,O=C(NC1CN(c2ccccn2)C1)c1ccc2nsnc2c1,train,8,0,1,86284 +pos,POS-C035021,O=C(NC1CN(c2ccccn2)C1)c1cncc(Br)c1,train,8,0,1,58630 +pos,POS-C035022,O=C(NC1CN(c2ccccn2)C1)c1cnn(-c2ccccc2)n1,train,5,0,1,467135 +pos,POS-C035024,O=C(NC1CN(c2cnccn2)C1)c1cc(-c2ccccc2)on1,train,8,0,1,162787 +pos,POS-C035025,O=C(NC1CN(c2cnccn2)C1)c1cc(Br)cs1,train,5,0,1,22179 +pos,POS-C035026,O=C(NC1CN(c2cnccn2)C1)c1cc(F)cc(Cl)c1,train,8,0,1,508983 +pos,POS-C035027,O=C(NC1CN(c2cnccn2)C1)c1ccc(Br)o1,train,5,0,1,505228 +pos,POS-C035028,O=C(NC1CN(c2ncnc3ccsc23)C1)C1CC(F)(F)C1,train,8,0,1,453907 +pos,POS-C035029,O=C(NC1CN(c2ncnc3ccsc23)C1)c1cccc(-n2cccn2)c1,train,8,0,1,242256 +pos,POS-C035030,O=C(NC1CN(c2ncnc3ccsc23)C1)c1cnccn1,train,8,0,1,58369 +pos,POS-C035033,O=C(NC1COCc2ccccc21)N1CCOCC1,train,5,0,1,71590 +pos,POS-C035034,O=C(NC1COc2cc(F)cc(F)c21)c1occc1COc1ccccc1,train,5,0,1,274493 +pos,POS-C035035,O=C(NC1COc2ccccc2C1)c1n[nH]c(=O)c2ccccc12,train,5,0,1,202060 +pos,POS-C035038,O=C(NC1C[C@@H]2C[C@H]1CN2S(=O)(=O)c1ccc2c(c1)OCCO2)c1cccs1,train,8,0,1,253343 +pos,POS-C035039,O=C(NC1C[C@H]2C[C@@H]1N(C(=O)Nc1ccc3c(c1)OCO3)C2)c1cccs1,train,8,0,1,249707 +pos,POS-C035040,O=C(NC1Cc2ccccc2C1)c1ccc2c(c1)OC(F)(F)O2,train,5,0,1,157690 +pos,POS-C035041,O=C(NC1[C@H]2CN(C(=O)c3coc(=O)[nH]3)C[C@@H]12)C1CC2CCC1O2,train,5,0,1,139482 +pos,POS-C035042,O=C(NC1c2ccccc2CC1O)c1ccsc1,train,5,0,1,59882 +pos,POS-C035045,O=C(NCC#CCN1CCCCC1)Nc1ccc2c(c1)OCO2,train,16,0,2,183359 +pos,POS-C035047,O=C(NCC#CCN1CCc2ccccc2C1)c1cccc(F)c1,train,8,0,1,279762 +pos,POS-C035048,O=C(NCC(=O)N1CC(N2CC3CCCC3C2)C1)OCc1ccccc1,train,8,0,1,297978 +pos,POS-C035049,O=C(NCC(=O)N1CC(n2cc(COc3ccccc3)nn2)C1)OCc1ccccc1,train,8,0,1,336705 +pos,POS-C035050,O=C(NCC(=O)N1CCC(CCN2CCOCC2)CC1)c1cccc(Cl)c1,train,8,0,1,484730 +pos,POS-C035051,O=C(NCC(=O)N1CCC(Cn2ccnn2)CC1)c1ccc2c(c1)OCO2,train,5,0,1,475074 +pos,POS-C035052,O=C(NCC(=O)N1CCC(c2noc3cc(F)ccc23)CC1)c1cccnc1,train,5,0,1,279840 +pos,POS-C035054,O=C(NCC(=O)N1CCC2(CC1)OC(=O)c1ccccc12)OCc1ccccc1,train,5,0,1,334317 +pos,POS-C035055,O=C(NCC(=O)N1CCCC1)Nc1ccc2ccccc2c1,train,5,0,1,175386 +pos,POS-C035056,O=C(NCC(=O)N1CCCC1)Nc1ccc2cnccc2c1,train,5,0,1,462761 +pos,POS-C035057,O=C(NCC(=O)N1CCCC1)[C@@H](O)c1ccccc1,train,5,0,1,71610 +pos,POS-C035058,O=C(NCC(=O)N1CCCC1)c1cc(F)cc2n[nH]nc12,train,5,0,1,41776 +pos,POS-C035059,O=C(NCC(=O)N1CCCC1c1nn[nH]n1)c1ccc(C(F)(F)F)cc1,train,5,0,1,90043 +pos,POS-C035060,O=C(NCC(=O)N1CCCc2ccccc21)C1CC12CCS(=O)(=O)CC2,train,5,0,1,535653 +pos,POS-C035061,O=C(NCC(=O)N1CCN(C2CCS(=O)(=O)CC2)CC1)c1ccccc1,train,8,0,1,233403 +pos,POS-C035062,O=C(NCC(=O)N1CCN(c2ccccn2)CC1)c1ccc(OC(F)(F)F)cc1,train,8,0,1,248610 +pos,POS-C035064,O=C(NCC(=O)N1CC[C@H](NC2CCC(O)(c3ccc(-c4ncccn4)cn3)CC2)C1)c1cccc(C(F)(F)F)c1,train,8,0,1,402664 +pos,POS-C035066,O=C(NCC(=O)N1CCc2ccccc2C1)[C@@H]1C[C@@H](O)CN1C(=O)OCc1ccccc1,train,5,0,1,368146 +pos,POS-C035067,O=C(NCC(=O)N1CCc2ccccc2C1)c1ccc2c(=O)n3c(nc2c1)CCCCC3,train,8,0,1,377320 +pos,POS-C035069,O=C(NCC(C(=O)O)c1ccccc1)c1cnn2ccccc12,train,5,0,1,466080 +pos,POS-C035072,O=C(NCC(CO)c1ccc(F)cc1)c1nsc2ccccc12,train,5,0,1,522225 +pos,POS-C035076,O=C(NCC(O)(c1ccccc1)C(F)(F)F)c1coc(C2CCOCC2)n1,train,5,0,1,212914 +pos,POS-C035078,O=C(NCC(O)(c1ccccc1)C1CCOCC1)NC(c1ccccc1)c1ccccc1,train,8,0,1,393187 +pos,POS-C035079,O=C(NCC(O)C1CCCC1)c1cc2cccnc2[nH]1,train,8,0,1,102689 +pos,POS-C035080,O=C(NCC(O)C1CCCCC1)c1ccc(-c2ccsc2)cc1,train,5,0,1,263363 +pos,POS-C035081,O=C(NCC(O)C1CCCCC1)c1nc2ccccc2s1,train,5,0,1,142358 +pos,POS-C035083,O=C(NCC(O)Cc1ccccc1)c1cccc(C(F)(F)F)c1,train,8,0,1,466412 +pos,POS-C035084,O=C(NCC(O)c1ccc(-c2cccs2)cc1)c1cccc2c1OCCO2,train,5,0,1,307675 +pos,POS-C035085,O=C(NCC(O)c1ccc(-n2cccn2)cc1)C1CCOC1,train,5,0,1,138703 +pos,POS-C035086,O=C(NCC(O)c1ccc(-n2cccn2)cc1)c1noc2c1CCCC2,train,5,0,1,254196 +pos,POS-C035087,O=C(NCC(O)c1ccccn1)c1ccnc(OCC2CC2)c1,train,8,0,1,175755 +pos,POS-C035089,O=C(NCC(c1ccc(Br)cc1)c1c[nH]c2ccccc12)c1ccco1,train,5,0,1,303852 +pos,POS-C035092,O=C(NCC(c1ccccc1)c1c[nH]c2ccccc12)c1ccccc1F,train,8,0,1,348519 +pos,POS-C035095,O=C(NCC(c1ccccc1Cl)c1c[nH]c2ccccc12)c1ccco1,train,5,0,1,541257 +pos,POS-C035096,O=C(NCC(c1ccccc1F)N1CCOCC1)N1CCC(C2CC2)C1,train,8,0,1,298645 +pos,POS-C035097,O=C(NCC(c1ccco1)N1CCN(c2ccc(F)cc2)CC1)OCc1ccccc1,train,8,0,1,367032 +pos,POS-C035099,O=C(NCC(c1ccco1)N1CCOCC1)c1ccsc1,train,8,0,1,99391 +pos,POS-C035100,O=C(NCC(c1ccco1)N1CCc2ccccc21)c1cccc(F)c1,train,7,0,1,541465 +pos,POS-C035101,O=C(NCC(c1ccco1)c1cccs1)c1cc(C2CC2)on1,train,5,0,1,466672 +pos,POS-C035102,O=C(NCC(c1ccco1)n1cccn1)c1cc2ccccc2o1,train,5,0,1,202093 +pos,POS-C035103,O=C(NCC(c1ccco1)n1cccn1)c1ccc2ncsc2c1,train,5,0,1,160105 +pos,POS-C035104,O=C(NCC(c1cccs1)N1CCOCC1)Nc1cccc(Cl)c1,train,5,0,1,178532 +pos,POS-C035105,O=C(NCC(c1cccs1)N1CCOCC1)c1cccs1,train,8,0,1,99145 +pos,POS-C035106,O=C(NCC(c1cccs1)n1cccn1)c1cc(C2CC2)on1,train,5,0,1,128107 +pos,POS-C035107,O=C(NCC(c1cccs1)n1cccn1)c1ccc(Cl)s1,train,5,0,1,57441 +pos,POS-C035109,O=C(NCC(c1ccsc1)N1CCC1)c1cc(-c2ccccc2)on1,train,8,0,1,249454 +pos,POS-C035110,O=C(NCC(c1ccsc1)N1CCCC1)c1cccs1,train,8,0,1,99883 +pos,POS-C035111,O=C(NCC(c1ccsc1)N1CCc2ccccc2C1)C1CC1,train,8,0,1,259549 +pos,POS-C035112,O=C(NCC(c1ccsc1)c1ccco1)c1cccs1,train,5,0,1,86360 +pos,POS-C035113,O=C(NCC(c1ccsc1)c1ccco1)c1cncc(Br)c1,train,8,0,1,118319 +pos,POS-C035114,O=C(NCC(c1ccsc1)n1cccn1)C1CC=CCC1,train,8,0,1,139728 +pos,POS-C035116,O=C(NCC1(C(=O)O)CC1)c1ccc(-c2ccccn2)nc1,train,5,0,1,124315 +pos,POS-C035117,O=C(NCC1(C(=O)O)CC1)c1cscc1C(F)(F)F,train,5,0,1,10443 +pos,POS-C035118,O=C(NCC1(C(=O)O)CCC1)c1cc[nH]c(=O)c1,train,5,0,1,26781 +pos,POS-C035119,O=C(NCC1(C(=O)O)CCC1)c1ccc(CO)cc1,train,5,0,1,70278 +pos,POS-C035120,O=C(NCC1(C(=O)O)CCOCC1)c1cscn1,train,5,0,1,15922 +pos,POS-C035123,O=C(NCC1(C2CC2)CC1)C1CCCN1C(=O)Cc1ccccc1,train,7,0,1,296418 +pos,POS-C035124,O=C(NCC1(CO)CCCC1)c1ccnc2ccccc12,train,5,0,1,179691 +pos,POS-C035125,O=C(NCC1(Cc2ccc(F)cc2)CC1)N1CCn2ncnc2C1,train,8,0,1,179481 +pos,POS-C035126,O=C(NCC1(Cc2ccccc2)CCC1)c1nccn2ccnc12,train,8,0,1,253513 +pos,POS-C035127,O=C(NCC1(Cc2ccccc2)CCCCC1)[C@H]1C[C@@H]1c1c[nH]cn1,train,8,0,1,488476 +pos,POS-C035129,O=C(NCC1(N2CCCCC2)CCCCC1)c1ccon1,train,8,0,1,153481 +pos,POS-C035130,O=C(NCC1(N2CCCCC2)CCOCC1)c1ccc2[nH]cnc2n1,train,8,0,1,233809 +pos,POS-C035131,O=C(NCC1(N2CCOCC2)CCC1)Nc1ccccc1Cl,train,8,0,1,147719 +pos,POS-C035132,O=C(NCC1(N2CCOCC2)CCC1)c1c(F)cccc1Cl,train,8,0,1,141196 +pos,POS-C035133,O=C(NCC1(N2CCOCC2)CCC1)c1cc(C2CC2)on1,train,8,0,1,150786 +pos,POS-C035135,O=C(NCC1(N2CCOCC2)CCC1)c1ccc(Br)o1,train,8,0,1,72881 +pos,POS-C035136,O=C(NCC1(N2CCOCC2)CCC1)c1cccc2ccccc12,train,8,0,1,292460 +pos,POS-C035138,O=C(NCC1(N2CCOCC2)CCCCC1)C1CCCOC1,train,8,0,1,197665 +pos,POS-C035140,O=C(NCC1(N2CCOCC2)CCCCC1)N1CCn2cnnc2C1,train,8,0,1,526912 +pos,POS-C035142,O=C(NCC1(N2CCOCC2)CCCCC1)c1cnsn1,train,8,0,1,78103 +pos,POS-C035143,O=C(NCC1(N2CCOCC2)CCSCC1)C1CC=CCC1,train,8,0,1,196989 +pos,POS-C035144,O=C(NCC1(N2CCOCC2)CCSCC1)Nc1ccc(Cl)c(Cl)c1,train,8,0,1,189329 +pos,POS-C035145,O=C(NCC1(N2CCOCC2)CCSCC1)Nc1ccccc1C(F)(F)F,train,8,0,1,230311 +pos,POS-C035146,O=C(NCC1(N2CCOCC2)CCSCC1)c1ccc2ncsc2c1,train,8,0,1,227940 +pos,POS-C035147,O=C(NCC1(N2CCOCC2)CCSCC1)c1ccno1,train,8,0,1,76993 +pos,POS-C035148,O=C(NCC1(N2CCSCC2)CCOCC1)C1(c2cccs2)CCCC1,train,8,0,1,300879 +pos,POS-C035149,O=C(NCC1(N2CCSCC2)CCOCC1)Nc1cccc(C(F)(F)F)c1,train,8,0,1,230319 +pos,POS-C035150,O=C(NCC1(O)CCC1)c1cc(=O)c2ccccc2o1,train,5,0,1,91609 +pos,POS-C035151,O=C(NCC1(O)CCCC1)c1ncsc1C(F)(F)F,train,5,0,1,14264 +pos,POS-C035153,O=C(NCC1(O)CCCCCC1)Nc1ccc2nc(N3CCOCC3)oc2c1,train,16,0,1,299400 +pos,POS-C035154,O=C(NCC1(O)CCCCCC1)c1cc2ccccc2oc1=O,train,5,0,1,222847 +pos,POS-C035155,O=C(NCC1(O)CCOCC1)C1(c2ccc(Cl)cc2)CC1,train,5,0,1,141489 +pos,POS-C035156,O=C(NCC1(O)CCOCC1)C1(c2cccs2)CCCC1,train,5,0,1,464311 +pos,POS-C035160,O=C(NCC1(O)CSCCSC1)C1c2ccccc2Oc2ccccc21,train,5,0,1,285813 +pos,POS-C035161,O=C(NCC1(O)CSCCSC1)Nc1ccc(C(F)(F)F)cc1,train,5,0,1,454501 +pos,POS-C035162,O=C(NCC1(O)CSCCSC1)c1cc2ccccc2[nH]1,train,5,0,1,99163 +pos,POS-C035163,O=C(NCC1(O)CSCCSC1)c1cc2ccccc2o1,train,5,0,1,97852 +pos,POS-C035165,O=C(NCC1(OCCO)CCCC1)c1cc2ccccc2o1,train,5,0,1,185727 +pos,POS-C035167,O=C(NCC1(OCCO)CCSCC1)C1CCOCC1,train,10,0,1,79730 +pos,POS-C035168,O=C(NCC1(Sc2ccccc2)CCOCC1)c1ccco1,train,10,0,1,178009 +pos,POS-C035169,O=C(NCC1(c2cc(F)cc(C(F)(F)F)c2)CC1)Nc1cc(C2CCOCC2)on1,train,8,0,1,284371 +pos,POS-C035170,O=C(NCC1(c2ccc(Cl)cc2)CC1)c1ccc(NC(=O)c2ccncc2)cc1,train,18,0,1,491594 +pos,POS-C035171,O=C(NCC1(c2ccc(F)cc2)CC1)C1COc2ccccc2O1,train,5,0,1,245903 +pos,POS-C035172,O=C(NCC1(c2ccc(F)cc2)CC1)NC1CCN(C(=O)C2CC2)CC1,train,8,0,1,296262 +pos,POS-C035173,O=C(NCC1(c2ccc(F)cc2)CC1)[C@]12CNC[C@H]1CCOC2,train,8,0,1,227041 +pos,POS-C035174,O=C(NCC1(c2ccc(F)cc2)CC1)c1ccc2c(c1)OCO2,train,8,0,1,203819 +pos,POS-C035175,O=C(NCC1(c2ccc(F)cc2)CCOCC1)c1ccsc1,train,5,0,1,467910 +pos,POS-C035176,O=C(NCC1(c2cccc(Cl)c2)CCOCC1)c1csc(-c2cnccn2)n1,train,5,0,1,537920 +pos,POS-C035177,O=C(NCC1(c2ccccc2)CCCC1)C(=O)Nc1cnc2c(F)cccc2c1,train,5,0,1,350708 +pos,POS-C035178,O=C(NCC1(c2ccccc2)CCCC1)c1cc2ccccc2o1,train,8,0,1,542034 +pos,POS-C035180,O=C(NCC1(c2ccccc2)CCOCC1)c1cc(F)cc2nccnc12,train,8,0,1,308138 +pos,POS-C035181,O=C(NCC1(c2cccs2)CC1)c1c(F)cccc1Cl,train,5,0,1,456102 +pos,POS-C035182,O=C(NCC1(c2cccs2)CC1)c1cccc2ccccc12,train,5,0,1,244582 +pos,POS-C035183,O=C(NCC1(c2cccs2)CC1)c1ccccc1C(F)(F)F,train,8,0,1,515903 +pos,POS-C035185,O=C(NCC1(c2ccsc2)CC1)Nc1ccc(Cl)c(Cl)c1,train,5,0,1,456405 +pos,POS-C035186,O=C(NCC1(c2ccsc2)CC1)c1cc2ccccc2s1,train,5,0,1,163070 +pos,POS-C035187,O=C(NCC1(c2ccsc2)CC1)c1ccc(Br)o1,train,5,0,1,506939 +pos,POS-C035188,O=C(NCC1(c2ccsc2)CC1)c1ccc(C(F)(F)F)nc1,train,5,0,1,85735 +pos,POS-C035190,O=C(NCC1(c2ccsc2)CC1)c1cccc2c1OCCO2,train,8,0,1,169520 +pos,POS-C035191,O=C(NCC1(c2ccsc2)CC1)c1cncc(Br)c1,train,5,0,1,453577 +pos,POS-C035192,O=C(NCC1(c2ccsc2)CC1)c1nc2ccccc2s1,train,5,0,1,121410 +pos,POS-C035193,O=C(NCC1(c2ccsc2)CC1)c1noc2c1CCCC2,train,8,0,1,134798 +pos,POS-C035194,O=C(NCC1(c2ccsc2)CCCC1)c1cc2ccccc2[nH]1,train,8,0,1,253406 +pos,POS-C035195,O=C(NCC1(c2ccsc2)CCCC1)c1ccc2c(c1)OCO2,train,8,0,1,215561 +pos,POS-C035196,O=C(NCC1(c2nc(-c3ccccc3)cs2)CCOCC1)c1cccc(-c2noc(C(F)(F)F)n2)c1,train,8,0,1,373905 +pos,POS-C035197,O=C(NCC12CC3CC(CC(C3)C1)C2)N1CCC2(CC1)CCS(=O)(=O)CC2,train,8,0,1,327127 +pos,POS-C035202,O=C(NCC1CC(=O)N(Cc2ccc(F)cc2)C1)Nc1ccc(C(F)(F)F)cc1,train,8,0,1,279706 +pos,POS-C035203,O=C(NCC1CC(=O)N(Cc2ccccc2)C1)c1cccnc1,train,5,0,1,473835 +pos,POS-C035204,O=C(NCC1CC(=O)N(c2ccc(Cl)cc2)C1)c1cccs1,train,8,0,1,461721 +pos,POS-C035206,O=C(NCC1CC(=O)N(c2ccc3c(c2)OCO3)C1)Nc1cccc(C(F)(F)F)c1,train,8,0,1,277460 +pos,POS-C035207,O=C(NCC1CC(=O)N(c2ccccc2)C1)Nc1ccccc1C(F)(F)F,train,8,0,1,245193 +pos,POS-C035208,O=C(NCC1CC(=O)N(c2ccccc2)C1)c1ccccc1F,train,8,0,1,472426 +pos,POS-C035209,O=C(NCC1CC(O)C1)Nc1cccc(Oc2ccccc2)n1,train,5,0,1,175450 +pos,POS-C035210,O=C(NCC1CC1)C1CCCN(C(=O)Cn2nc(-c3ccccc3)oc2=O)C1,train,8,0,1,293369 +pos,POS-C035211,O=C(NCC1CC1)C1CCCN(CC(=O)N2CCCC(C(F)(F)F)C2)C1,train,8,0,1,531988 +pos,POS-C035213,O=C(NCC1CC1)c1cc(-c2c[nH]c3ccccc23)n[nH]1,train,5,0,1,127846 +pos,POS-C035214,O=C(NCC1CC1)c1cc(-c2ccn[nH]2)ccc1F,train,8,0,1,509576 +pos,POS-C035215,O=C(NCC1CC1)c1cc(N2CC[C@H](O)C2)nc(N2CCC[C@@H](c3ccccc3)C2)n1,train,6,0,1,371107 +pos,POS-C035216,O=C(NCC1CCCC(C(F)(F)F)C1)NC[C@H]1CCCO1,train,8,0,1,455513 +pos,POS-C035217,O=C(NCC1CCCC1)NS(=O)(=O)C1CCCC1,train,5,0,1,33340 +pos,POS-C035218,O=C(NCC1CCCC12NC(=O)NC2=O)Nc1ccn(-c2cccc(C(F)(F)F)c2)n1,train,8,0,1,248673 +pos,POS-C035220,O=C(NCC1CCCCC1)c1ccc2ncnc(N3CCCC3)c2c1,train,5,0,1,540202 +pos,POS-C035221,O=C(NCC1CCCCN1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F,train,30,0,1,179136 +pos,POS-C035224,O=C(NCC1CCCN(Cc2ncon2)C1)c1cccc(-n2cncn2)c1,train,5,0,1,530729 +pos,POS-C035225,O=C(NCC1CCCN(c2ccc(F)cn2)C1)C1CCCN1,train,8,0,1,150256 +pos,POS-C035226,O=C(NCC1CCCN(c2nccs2)C1)c1ccc(-c2cccs2)cc1,train,5,0,1,285135 +pos,POS-C035227,O=C(NCC1CCCNC1)c1n[nH]c2ccccc12,train,8,0,1,72007 +pos,POS-C035228,O=C(NCC1CCCO1)C1CCCCN1S(=O)(=O)c1ccccc1,train,8,0,1,193006 +pos,POS-C035229,O=C(NCC1CCCO1)C1CCN(Cc2cc3ccccc3n2Cc2ccc(F)cc2)CC1,train,6,0,1,394513 +pos,POS-C035230,O=C(NCC1CCCO1)N1CC2CCCC2(COc2ncc(F)cn2)C1,train,5,0,1,232847 +pos,POS-C035231,O=C(NCC1CCCO1)N1CC2CN(c3ccc(-c4ccccc4)nn3)CC2C1,train,8,0,1,342387 +pos,POS-C035232,O=C(NCC1CCCO1)N1CCC(c2ccc3cccnc3n2)CC1,train,8,0,1,265318 +pos,POS-C035233,O=C(NCC1CCCO1)NC1CC(=O)N(c2ccccc2)C1,train,5,0,1,145542 +pos,POS-C035234,O=C(NCC1CCCO1)NCC1(c2ccsc2)CCCC1,train,8,0,1,521127 +pos,POS-C035235,O=C(NCC1CCCO1)Nc1cc2c3c(c1)CCN3C(=O)CC2,train,8,0,1,183429 +pos,POS-C035236,O=C(NCC1CCCO1)c1c[nH]c2ccccc2c1=O,train,5,0,1,513376 +pos,POS-C035237,O=C(NCC1CCCO1)c1cc(N2CCOCC2)ncn1,train,8,0,1,75896 +pos,POS-C035238,O=C(NCC1CCCO1)c1cc2cc(Br)ccc2o1,train,5,0,1,60181 +pos,POS-C035240,O=C(NCC1CCCO1)c1cccc(N2C(=O)C3C4c5ccccc5C(c5ccccc54)C3C2=O)c1,train,8,0,1,405282 +pos,POS-C035242,O=C(NCC1CCCO1)c1cccc(NC(=S)NC(=O)C2CCCCC2)c1,train,8,0,1,297994 +pos,POS-C035243,O=C(NCC1CCCO1)c1cccc(OCc2ccccc2)c1,train,8,0,1,534616 +pos,POS-C035245,O=C(NCC1CCCO1)c1cn(-c2cc(N3CCSCC3)ncn2)cn1,train,8,0,1,189158 +pos,POS-C035246,O=C(NCC1CCCO1)c1cn(-c2cccc(Cl)c2)nn1,train,1,0,1,63142 +pos,POS-C035247,O=C(NCC1CCCO1)c1csc(Nc2ccccc2)n1,train,8,0,1,96366 +pos,POS-C035248,O=C(NCC1CCCO1)c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Cl,train,5,0,1,158656 +pos,POS-C035249,O=C(NCC1CCCO1)c1nnc(-c2c(F)cccc2F)s1,train,8,0,1,59168 +pos,POS-C035250,O=C(NCC1CCCOC1)c1cnc2ccccc2c1C(F)(F)F,train,8,0,1,166518 +pos,POS-C035251,O=C(NCC1CCCS(=O)(=O)C1)c1ccnn1-c1ccccc1,train,5,0,1,138814 +pos,POS-C035253,O=C(NCC1CCN(C2CC2)CC1)c1cnn(-c2ccccc2)c1C(F)(F)F,train,7,0,1,483591 +pos,POS-C035254,O=C(NCC1CCN(C2CCCC2)CC1)Nc1ccccc1Cl,train,8,0,1,234496 +pos,POS-C035255,O=C(NCC1CCN(C2CCCC2)CC1)c1c(F)cccc1F,train,8,0,1,230244 +pos,POS-C035256,O=C(NCC1CCN(C2CCOC2)CC1)c1ccccc1Cl,train,8,0,1,526112 +pos,POS-C035257,O=C(NCC1CCN(C2CCOCC2)CC1)c1cccs1,train,8,0,1,521111 +pos,POS-C035259,O=C(NCC1CCN(CC(F)(F)F)C1)N1CCS(=O)(=O)CC1,train,8,0,1,450736 +pos,POS-C035261,O=C(NCC1CCN(CC(F)(F)F)C1)Nc1cncc(Cl)c1,train,8,0,1,507632 +pos,POS-C035262,O=C(NCC1CCN(CC(F)(F)F)C1)c1cc(-c2ccccc2Cl)n[nH]1,train,8,0,1,170031 +pos,POS-C035263,O=C(NCC1CCN(CC(F)(F)F)C1)c1cncn1-c1ccccc1,train,8,0,1,174483 +pos,POS-C035265,O=C(NCC1CCN(CC(F)(F)F)CC1)c1cccc2ccccc12,train,8,0,1,255091 +pos,POS-C035266,O=C(NCC1CCN(CC(F)(F)F)CC1)c1csc(-c2ccccc2)n1,train,8,0,1,530082 +pos,POS-C035267,O=C(NCC1CCN(CCc2ccccc2)C1)c1ccc(-n2cnnn2)cc1,train,5,0,1,487842 +pos,POS-C035268,O=C(NCC1CCN(Cc2ccco2)CC1)c1cccs1,train,8,0,1,142408 +pos,POS-C035270,O=C(NCC1CCN(S(=O)(=O)C2CC2)CC1)c1ccsc1,train,8,0,1,75428 +pos,POS-C035272,O=C(NCC1CCN(c2ccncc2)CC1)c1ccccc1Cl,train,8,0,1,529953 +pos,POS-C035273,O=C(NCC1CCN1C1CCOCC1)c1cc(F)c2ncccc2c1,train,8,0,1,258352 +pos,POS-C035277,O=C(NCC1CCOC2(CCC2)C1)c1cc2ccccn2c1,train,5,0,1,224290 +pos,POS-C035279,O=C(NCC1CCOCC1)c1cnc(Nc2ccc(Cl)cc2Cl)nc1C(F)(F)F,train,3,0,1,472314 +pos,POS-C035280,O=C(NCC1CCOc2ccccc21)NC1CCC(F)(F)CC1,train,8,0,1,186052 +pos,POS-C035281,O=C(NCC1CN(c2ccc(Cl)c(Cl)c2)C(=O)O1)c1cccs1,train,2,0,1,455961 +pos,POS-C035282,O=C(NCC1CN(c2ccc(F)cc2)C(=O)O1)c1cccc2ccccc12,train,8,0,1,304191 +pos,POS-C035284,O=C(NCC1COCCO1)N1CCC(O)(C(F)(F)F)CC1,train,8,0,1,31955 +pos,POS-C035285,O=C(NCC1COCCO1)N1CCN(CC(F)(F)F)CC1,train,5,0,1,32509 +pos,POS-C035286,O=C(NCC1COCCO1)c1cc(=O)[nH]c(C2CC2)n1,train,5,0,1,452118 +pos,POS-C035287,O=C(NCC1COCCO1)c1cccc(Nc2nccs2)c1,train,8,0,1,96667 +pos,POS-C035288,O=C(NCC1COCCO1)c1cnn(-c2ccccc2)c1C1CC1,train,8,0,1,221064 +pos,POS-C035290,O=C(NCC1COCCO1)c1ncccc1Br,train,8,0,1,504314 +pos,POS-C035291,O=C(NCC1COc2ccccc2O1)C1COc2ccccc2O1,train,5,0,1,208502 +pos,POS-C035292,O=C(NCC1COc2ccccc2O1)NC1CCC(O)CC1,train,8,0,1,148595 +pos,POS-C035293,O=C(NCC1Cc2ccccc2CN1)N1CCC2(CC1)CC2(F)F,train,8,0,1,226871 +pos,POS-C035295,O=C(NCCC(=O)N1CCCCC1)C1CC(OCc2ccccc2)C1,train,8,0,1,298789 +pos,POS-C035296,O=C(NCCC(=O)N1CCCCC1)NCC1CCCc2ccccc21,train,8,0,1,300072 +pos,POS-C035297,O=C(NCCC(=O)N1CCOCC1)C1CCCC1,train,8,0,1,52750 +pos,POS-C035298,O=C(NCCC(=O)N1CCOCC1)c1c(F)ccc(O)c1F,train,5,0,1,509903 +pos,POS-C035299,O=C(NCCC(=O)N1CCOCC1)c1ccc(Br)o1,train,5,0,1,27257 +pos,POS-C035300,O=C(NCCC(=O)N1CCOCC1)c1ncccc1O,train,5,0,1,452123 +pos,POS-C035301,O=C(NCCC(CCO)c1cccs1)C1(c2ccc(F)cc2)CC1,train,5,0,1,258635 +pos,POS-C035302,O=C(NCCC(CCO)c1cccs1)C1(c2ccccc2)CCOCC1,train,8,0,1,488524 +pos,POS-C035303,O=C(NCCC(CCO)c1cccs1)NCc1ccccc1,train,8,0,1,186567 +pos,POS-C035304,O=C(NCCC(CCO)c1cccs1)c1cc2ccccc2o1,train,8,0,1,215548 +pos,POS-C035305,O=C(NCCC(CCO)c1cccs1)c1ccc(Cl)s1,train,5,0,1,65507 +pos,POS-C035306,O=C(NCCC(CCO)c1cccs1)c1cncc(Br)c1,train,5,0,1,94871 +pos,POS-C035307,O=C(NCCC(CCO)c1ccsc1)c1cccc(C(F)(F)F)c1,train,5,0,1,170866 +pos,POS-C035308,O=C(NCCC(O)C1CC1)Nc1cccc(C(F)(F)F)c1,train,5,0,1,68239 +pos,POS-C035309,O=C(NCCC(O)c1cccc(Cl)c1)NCc1cccs1,train,5,0,1,95120 +pos,POS-C035311,O=C(NCCC(O)c1ccco1)c1cc(=O)c2ccccc2o1,train,5,0,1,466351 +pos,POS-C035312,O=C(NCCC(c1ccccc1)c1ccccc1)c1n[nH]c(=O)[nH]c1=O,train,8,0,1,247216 +pos,POS-C035315,O=C(NCCC1=CCCCC1)C(c1ccccc1)c1ccccc1,train,8,0,1,340276 +pos,POS-C035318,O=C(NCCC1=CCCCC1)c1ccccc1Br,train,8,0,1,513802 +pos,POS-C035319,O=C(NCCC1=CCCCC1)c1cncc(Br)c1,train,8,0,1,67838 +pos,POS-C035321,O=C(NCCCCCNC(=O)c1ccccn1)c1ccccn1,train,16,0,1,181020 +pos,POS-C035322,O=C(NCCCCN1CCCC1)c1ccc2nsnc2c1,train,16,0,2,106985 +pos,POS-C035323,O=C(NCCCCN1CCCC1)c1nc2ccccc2s1,train,8,0,1,146182 +pos,POS-C035324,O=C(NCCCCN1CCOCC1)c1cc(=O)c2ccccc2[nH]1,train,8,0,1,228457 +pos,POS-C035326,O=C(NCCCCNC(=O)c1cccc(Cl)c1)c1cccc(Cl)c1,train,5,0,1,208631 +pos,POS-C035328,O=C(NCCCCc1ccccc1)c1c(Cl)cccc1Cl,train,8,0,1,166043 +pos,POS-C035330,O=C(NCCCCc1ccccc1)c1cccc(Br)c1,train,8,0,1,169907 +pos,POS-C035331,O=C(NCCCN1CC2CC1CS2)c1cc2ccccc2s1,train,5,0,1,180635 +pos,POS-C035333,O=C(NCCCN1CCC2(CC1)OCc1ccccc12)[C@H]1CCCN1Cc1ccccc1,train,8,0,1,552657 +pos,POS-C035335,O=C(NCCCN1CCCc2ccccc21)c1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)o1,train,8,0,1,379680 +pos,POS-C035338,O=C(NCCCN1CCOCC1)c1cc(Cl)ccc1Cl,train,8,0,1,70751 +pos,POS-C035339,O=C(NCCCN1CCOCC1)c1cc2cc(F)ccc2[nH]1,train,8,0,1,141893 +pos,POS-C035340,O=C(NCCCN1CCOCC1)c1ccc(Cl)cc1,train,16,0,1,510688 +pos,POS-C035341,O=C(NCCCN1CCOCC1)c1ccc(OCc2nnc(C(=O)Nc3ccccc3F)s2)cc1,train,8,0,1,367044 +pos,POS-C035343,O=C(NCCCN1CCOCC1)c1ccnc(OC2CCCC2)c1,train,8,0,1,236090 +pos,POS-C035344,O=C(NCCCNC(=O)Nc1cccc(C2=NCCN2)c1)Nc1cccc(C2=NCCN2)c1,train,5,0,1,547869 +pos,POS-C035345,O=C(NCCCNC(=O)c1cc(Cl)ccc1Cl)c1ccco1,train,5,0,1,86783 +pos,POS-C035347,O=C(NCCCNC(=O)c1ccccc1F)c1cnccn1,train,8,0,1,90140 +pos,POS-C035349,O=C(NCCCNC(=O)c1cccnc1Cl)c1cnccn1,train,5,0,1,60540 +pos,POS-C035350,O=C(NCCCNC(=O)c1cccs1)c1cc2ccccc2[nH]1,train,13,0,1,167257 +pos,POS-C035351,O=C(NCCCNC(=O)c1cccs1)c1ccc(-c2ccc(Cl)c(Cl)c2)o1,train,5,0,1,240863 +pos,POS-C035352,O=C(NCCCNC(=O)c1cccs1)c1cccc(Cl)c1,train,5,0,1,89308 +pos,POS-C035354,O=C(NCCCNC1CCCCC1)c1nc2ccccc2s1,train,8,0,1,190736 +pos,POS-C035355,O=C(NCCCNc1nc(Nc2cccc(CN3CCOCC3)c2)ncc1C1CC1)C1CCC1,train,8,0,1,389329 +pos,POS-C035356,O=C(NCCCNc1nc(Nc2cccc(NC(=O)N3CCCC3)c2)ncc1I)c1cccs1,train,5,0,1,355714 +pos,POS-C035358,O=C(NCCCS(=O)(=O)N1CCN(c2ccc(F)cc2)CC1)c1ccc(Cl)cc1,train,8,0,1,288707 +pos,POS-C035360,O=C(NCCCc1cccc(F)c1)c1ccnc(C(=O)O)c1,train,8,0,1,123508 +pos,POS-C035362,O=C(NCCCc1ccccc1)NC1CCN(c2ccccn2)C1,train,8,0,1,264831 +pos,POS-C035363,O=C(NCCCc1ccccc1)NCC(OCCO)c1cccs1,train,5,0,1,231076 +pos,POS-C035366,O=C(NCCCc1ccccc1)Nc1ccc(Cl)c(N2CCCS2(=O)=O)c1,train,5,0,1,534679 +pos,POS-C035368,O=C(NCCCc1ccccc1)c1ccc(Br)cc1,train,5,0,1,125355 +pos,POS-C035369,O=C(NCCCc1ccccc1)c1cccc(-c2cc(O)c3ncccc3c2)c1,train,7,0,1,374418 +pos,POS-C035370,O=C(NCCCc1ccccc1)c1ccccc1Br,train,8,0,1,125360 +pos,POS-C035371,O=C(NCCCc1ccccc1)c1csc(-c2cnccn2)n1,train,8,0,1,165490 +pos,POS-C035374,O=C(NCCCc1cnc2ncnn2c1)c1cccc(Cl)c1,train,5,0,1,87082 +pos,POS-C035375,O=C(NCCCc1n[nH]c(=O)[nH]1)C1CCCCC1,train,5,0,1,32594 +pos,POS-C035376,O=C(NCCCn1ccnc1)C(c1ccccc1)c1ccccc1,train,8,0,1,539032 +pos,POS-C035381,O=C(NCCCn1ccnc1)c1cn(Cc2ccccc2)nc1OCc1ccccc1,train,8,0,1,549025 +pos,POS-C035382,O=C(NCCCn1ccnc1)c1cnn2c(C(F)(F)F)cc(-c3ccc(Br)cc3)nc12,train,5,0,1,275053 +pos,POS-C035383,O=C(NCCCn1ccnc1)c1nn(-c2ccc(F)cc2)cc1OCc1ccccc1,train,8,0,1,350846 +pos,POS-C035384,O=C(NCCCn1cnc2ccccc2c1=O)c1ccncc1,train,8,0,1,467073 +pos,POS-C035385,O=C(NCCCn1nc(-c2ccco2)ccc1=O)Nc1ccc(OC(F)(F)F)cc1,train,8,0,1,243234 +pos,POS-C035386,O=C(NCCCn1nc(-c2ccncc2)ccc1=O)Nc1ccccc1C(F)(F)F,train,15,0,1,277481 +pos,POS-C035389,O=C(NCCCn1ncccc1=O)c1ccc(C(F)(F)F)cc1,train,8,0,1,87496 +pos,POS-C035390,O=C(NCCCn1ncccc1=O)c1ccc2c(c1)OCO2,train,5,0,1,90930 +pos,POS-C035392,O=C(NCCN1CC=CC1)Nc1ccn(-c2ccc(Cl)cc2Cl)n1,train,8,0,1,129370 +pos,POS-C035393,O=C(NCCN1CCC(O)CC1)C1CCCC2CCCCC21,train,8,0,1,477421 +pos,POS-C035395,O=C(NCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1)c1ccc(F)cc1,train,5,0,1,312231 +pos,POS-C035396,O=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1cc2cc(F)ccc2[nH]1,train,8,0,1,547060 +pos,POS-C035397,O=C(NCCN1CCCC1)c1cc(-c2ccc(CN3CCOCC3)cc2)nc2ccc(F)cc12,train,5,0,1,394309 +pos,POS-C035398,O=C(NCCN1CCCC1)c1cc(Br)c2nccnc2c1,train,8,0,1,458100 +pos,POS-C035399,O=C(NCCN1CCCC1)c1cccc(Cn2ccnc2)c1,train,5,0,1,187530 +pos,POS-C035400,O=C(NCCN1CCCCC1)C1CCN(c2nccnc2Sc2ccccc2)CC1,train,8,0,1,359841 +pos,POS-C035401,O=C(NCCN1CCCCC1)NC1CCN(C(=O)c2ccccc2F)CC1,train,8,0,1,299941 +pos,POS-C035402,O=C(NCCN1CCCCC1)c1ccc(-c2ccc(N3CCSCC3)nc2)cc1,train,8,0,1,493154 +pos,POS-C035403,O=C(NCCN1CCCCC1)c1ccc2c(c1)N(C(=O)c1ccc(F)cc1)CC2,train,8,0,1,355580 +pos,POS-C035404,O=C(NCCN1CCCCC1)c1cn2cc(Cl)ccc2n1,train,16,0,1,102051 +pos,POS-C035405,O=C(NCCN1CCN(C(=O)C(F)(F)F)CC1)c1nc(=O)c2ccccc2[nH]1,train,8,0,1,170848 +pos,POS-C035406,O=C(NCCN1CCN(C(=O)COc2ccc(Br)cc2)CC1)c1ccccn1,train,8,0,1,288656 +pos,POS-C035407,O=C(NCCN1CCN(c2ccc(Cl)cc2)CC1)C1CC1,train,8,0,1,520498 +pos,POS-C035409,O=C(NCCN1CCN(c2cccc3c2OC[C@H](CO)O3)CC1)c1ccc(F)cc1,train,8,0,1,545719 +pos,POS-C035410,O=C(NCCN1CCN(c2ccccc2)CC1)C1CCCC1,train,7,0,1,531976 +pos,POS-C035412,O=C(NCCN1CCNC1=O)N[C@@H]1CCCc2cccnc21,train,8,0,1,109042 +pos,POS-C035414,O=C(NCCN1CCNCC1)c1ccccc1Cl,train,5,0,1,48306 +pos,POS-C035415,O=C(NCCN1CCOCC1)N(c1ccccc1)c1ccccc1,train,8,0,1,480542 +pos,POS-C035416,O=C(NCCN1CCOCC1)N1CCCOC(c2ccccc2)C1,train,8,0,1,236046 +pos,POS-C035417,O=C(NCCN1CCOCC1)Nc1ccc(C(=O)/C=C/c2cccc(N3CCOCC3)n2)cc1,train,5,0,1,380932 +pos,POS-C035421,O=C(NCCN1CCOCC1)c1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)ccnc2[nH]1,train,3,0,1,408708 +pos,POS-C035422,O=C(NCCN1CCOCC1)c1ccc(Cl)cc1,train,16,0,1,508027 +pos,POS-C035425,O=C(NCCN1CCS(=O)(=O)CC1)C1CCCCN1C(=O)c1ccco1,train,8,0,1,526560 +pos,POS-C035427,O=C(NCCN1CCc2ccccc2C1)c1cc(C2CC2)ncn1,train,8,0,1,259716 +pos,POS-C035428,O=C(NCCN1CCc2ccccc2C1)c1ccnc(N2CCNC(c3ccccc3)C2)c1,train,5,0,1,394328 +pos,POS-C035429,O=C(NCCN1Cc2cc(Cl)ccc2OCC1=O)c1ccoc1,train,5,0,1,122573 +pos,POS-C035430,O=C(NCCN1c2ccccc2N(C2CC2)S1(=O)=O)c1ccc(N2CCOCC2)cc1,train,5,0,1,545999 +pos,POS-C035434,O=C(NCCNC(=O)c1ccc(Br)o1)c1cccnc1,train,13,0,2,37672 +pos,POS-C035437,O=C(NCCNC(=O)c1ccc(Cl)cc1Cl)c1cnccn1,train,5,0,1,453405 +pos,POS-C035438,O=C(NCCNC(=O)c1cccc2ccccc12)c1nc2ccccc2s1,train,8,0,1,485768 +pos,POS-C035439,O=C(NCCNC(=O)c1ccccc1)NC1c2ccccc2CC1O,train,5,0,1,256371 +pos,POS-C035440,O=C(NCCNC(=O)c1ccccc1Br)c1ccncc1,train,8,0,1,86609 +pos,POS-C035441,O=C(NCCNC(=O)c1cccnc1Cl)c1ccc2ccccc2n1,train,5,0,1,201550 +pos,POS-C035442,O=C(NCCNC(=O)c1cccs1)c1ccc(Br)o1,train,5,0,1,449039 +pos,POS-C035445,O=C(NCCNc1cc(-n2cccc2)ncn1)C1CCCO1,train,13,0,1,103835 +pos,POS-C035446,O=C(NCCNc1cc(-n2cccc2)ncn1)c1ccccc1Cl,train,8,0,1,163554 +pos,POS-C035448,O=C(NCCNc1ccc(-n2cccn2)nn1)c1cccs1,train,8,0,1,62208 +pos,POS-C035449,O=C(NCCNc1ncccn1)C(c1ccccc1)n1cccc1,train,8,0,1,214760 +pos,POS-C035450,O=C(NCCO)c1cc(C(=O)NCCO)cc(C(=O)NCCO)c1,train,5,0,1,108915 +pos,POS-C035451,O=C(NCCO)c1cccc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)c1,train,5,0,1,276421 +pos,POS-C035452,O=C(NCCOC(=O)c1ccc(F)cc1)c1ccc(F)cc1,train,5,0,1,118934 +pos,POS-C035453,O=C(NCCOCCOC(=O)c1ccc(F)c(F)c1)c1ccc(F)c(F)c1,train,5,0,1,527539 +pos,POS-C035454,O=C(NCCOCCn1cccn1)c1cc(=O)c2ccccc2o1,train,13,0,1,168112 +pos,POS-C035455,O=C(NCCO[N+](=O)[O-])c1cccnc1,train,5,0,1,438793 +pos,POS-C035456,O=C(NCCOc1cc(N2CCOCC2)ncn1)c1ccco1,train,8,0,1,101050 +pos,POS-C035457,O=C(NCCOc1ccc(-c2ccc(F)cc2)nn1)C1(c2cccs2)CCCC1,train,5,0,1,489780 +pos,POS-C035459,O=C(NCCOc1ccc(Cl)cc1)c1ccc2ccccc2n1,train,8,0,1,527473 +pos,POS-C035461,O=C(NCCOc1ccc2nnc(-c3ccccc3)n2n1)C1(c2cccs2)CCCC1,train,8,0,1,492124 +pos,POS-C035463,O=C(NCCOc1ccccc1)c1ccc(-c2ccc(Cl)cc2)o1,train,8,0,1,241072 +pos,POS-C035464,O=C(NCCOc1ccccc1)c1ccc(-n2cccn2)nn1,train,5,0,1,461902 +pos,POS-C035465,O=C(NCCOc1ccccc1)c1ccccc1NC(=O)c1ccccc1C(F)(F)F,train,8,0,1,348446 +pos,POS-C035466,O=C(NCCS(=O)(=O)N1CCN(c2ccccc2)CC1)c1ccccc1C(F)(F)F,train,8,0,1,286378 +pos,POS-C035467,O=C(NCCS(=O)(=O)N1CCN(c2ccccc2F)CC1)c1cc2ccccc2o1,train,8,0,1,542105 +pos,POS-C035468,O=C(NCCS(=O)(=O)c1ccc(C(F)(F)F)cn1)c1ccc(Cl)cc1,train,5,0,1,83164 +pos,POS-C035470,O=C(NCCSc1ccccc1)c1cc(-n2cnnc2)ccc1Cl,train,8,0,1,522186 +pos,POS-C035471,O=C(NCCSc1ccccc1)c1ccc2ccccc2n1,train,8,0,1,527931 +pos,POS-C035473,O=C(NCCc1c(C(F)(F)F)[nH]c2ccccc12)[C@H]1CSCN1,train,8,0,1,92659 +pos,POS-C035475,O=C(NCCc1c[nH]c2ccc(Cl)cc12)C(F)(F)c1cccnc1,train,8,0,1,158633 +pos,POS-C035476,O=C(NCCc1c[nH]c2ccc(Cl)cc12)C1CCc2[nH]ncc2C1,train,8,0,1,212614 +pos,POS-C035477,O=C(NCCc1c[nH]c2ccc(Cl)cc12)c1cccc(NC(=O)c2nnc(C3CC3)s2)c1,train,8,0,1,348913 +pos,POS-C035478,O=C(NCCc1c[nH]c2ccc(F)cc12)C1(c2ccccc2)CCOCC1,train,8,0,1,335674 +pos,POS-C035479,O=C(NCCc1c[nH]c2ccc(F)cc12)c1ccccc1-n1cnnn1,train,5,0,1,201956 +pos,POS-C035480,O=C(NCCc1c[nH]c2ccccc12)C(Cn1cnnn1)c1ccccc1,train,5,0,1,283592 +pos,POS-C035484,O=C(NCCc1c[nH]c2ccccc12)C1CCCN1c1nnc(N2CCCC2=O)s1,train,8,0,1,318898 +pos,POS-C035485,O=C(NCCc1c[nH]c2ccccc12)C1CCN(c2ncnc3c2oc2ccccc23)CC1,train,8,0,1,384723 +pos,POS-C035487,O=C(NCCc1c[nH]c2ccccc12)N1CCC[C@H]1CN1CCOCC1,train,8,0,1,299240 +pos,POS-C035488,O=C(NCCc1c[nH]c2ccccc12)NC1CC(=O)N(c2ccc(F)cc2)C1,train,8,0,1,310690 +pos,POS-C035491,O=C(NCCc1c[nH]c2ccccc12)c1cc(-c2cccnc2)nc2ccccc12,train,16,0,2,373727 +pos,POS-C035492,O=C(NCCc1c[nH]c2ccccc12)c1cc(-c2cccs2)n(C2CCS(=O)(=O)C2)n1,train,5,0,1,334626 +pos,POS-C035494,O=C(NCCc1c[nH]c2ccccc12)c1cc(C2CC2)ncn1,train,8,0,1,211464 +pos,POS-C035495,O=C(NCCc1c[nH]c2ccccc12)c1cc2occc2n1Cc1ccccc1,train,8,0,1,363021 +pos,POS-C035497,O=C(NCCc1c[nH]c2ccccc12)c1ccc(NCC2CC2)nc1,train,8,0,1,539395 +pos,POS-C035498,O=C(NCCc1c[nH]c2ccccc12)c1ccc2nccn2n1,train,8,0,1,162735 +pos,POS-C035500,O=C(NCCc1c[nH]c2ccccc12)c1cccnc1,train,5,0,1,123909 +pos,POS-C035501,O=C(NCCc1c[nH]c2ccccc12)c1nc2ccccc2s1,train,5,0,1,202218 +pos,POS-C035502,O=C(NCCc1c[nH]c2ccccc12)c1ncnc2c1CCCC2,train,8,0,1,253680 +pos,POS-C035503,O=C(NCCc1ccc(-c2cccs2)s1)C1CC=CCC1,train,8,0,1,524329 +pos,POS-C035505,O=C(NCCc1ccc(-c2cccs2)s1)c1cccs1,train,8,0,1,86521 +pos,POS-C035506,O=C(NCCc1ccc(-c2ccoc2)s1)c1ccsc1,train,5,0,1,86365 +pos,POS-C035507,O=C(NCCc1ccc(-c2ccsc2)s1)C1CCOCC1,train,5,0,1,463093 +pos,POS-C035508,O=C(NCCc1ccc(Cl)cc1)C1(c2ccc(F)cc2)CC1,train,8,0,1,528360 +pos,POS-C035509,O=C(NCCc1ccc(Cl)cc1)c1cccn1-c1cccnc1,train,8,0,1,203122 +pos,POS-C035510,O=C(NCCc1ccc(Cl)cc1)c1ccnc(OC2CCOC2)c1,train,8,0,1,212543 +pos,POS-C035512,O=C(NCCc1ccc(F)cc1)c1ccc(Br)o1,train,5,0,1,36323 +pos,POS-C035517,O=C(NCCc1ccc(O)cc1)NC1CCS(=O)(=O)C1,train,5,0,1,49038 +pos,POS-C035518,O=C(NCCc1ccc(O)cc1)Nc1ccn(Cc2ccccn2)n1,train,8,0,1,214948 +pos,POS-C035521,O=C(NCCc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cc2ccccc2s1,train,8,0,1,313296 +pos,POS-C035522,O=C(NCCc1ccc2[nH]ccc2c1)C1(O)CCCC1,train,5,0,1,142186 +pos,POS-C035523,O=C(NCCc1ccc2c(c1)OCCO2)N1CCCC(CO)C1,train,7,0,1,192889 +pos,POS-C035524,O=C(NCCc1ccc2c(c1)OCO2)c1ccccc1CCO,train,8,0,1,215691 +pos,POS-C035525,O=C(NCCc1ccc2cn[nH]c2c1)N1CCCC1,train,5,0,1,71997 +pos,POS-C035526,O=C(NCCc1ccc2ncccc2c1)N1CCCC1,train,8,0,1,137689 +pos,POS-C035527,O=C(NCCc1cccc(Cl)c1)C1COc2ccccc2C1,train,5,0,1,209013 +pos,POS-C035529,O=C(NCCc1cccc(Cl)c1)c1ccc(-c2ccccc2)cc1,train,8,0,1,304946 +pos,POS-C035530,O=C(NCCc1cccc(Cl)c1)c1ccc(Br)o1,train,1,0,1,36317 +pos,POS-C035531,O=C(NCCc1cccc(Cl)c1)c1cccc2ccccc12,train,7,0,1,241021 +pos,POS-C035532,O=C(NCCc1cccc(F)c1F)c1cc(=O)[nH]c2c1CCCC2,train,6,0,1,209219 +pos,POS-C035533,O=C(NCCc1cccc(O)c1)N1CCC(C(=O)N2CCCC2)CC1,train,5,0,1,536393 +pos,POS-C035534,O=C(NCCc1ccccc1)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O,train,8,0,1,550184 +pos,POS-C035535,O=C(NCCc1ccccc1)N1CCCC1c1nc(-c2cccc(Cl)c2)no1,train,5,0,1,310266 +pos,POS-C035536,O=C(NCCc1ccccc1)N1CCN(CC(O)C2CC2)CC1,train,5,0,1,235955 +pos,POS-C035537,O=C(NCCc1ccccc1)N1CCN(Cc2nc(-c3ccco3)cs2)CC1,train,5,0,1,542644 +pos,POS-C035538,O=C(NCCc1ccccc1)N1CCN(Cc2nc3cc(-c4ccccc4)ccc3o2)CC1,train,8,0,1,552136 +pos,POS-C035542,O=C(NCCc1ccccc1)NCCn1cc(-c2ccco2)cn1,train,8,0,1,218770 +pos,POS-C035543,O=C(NCCc1ccccc1)NCc1ccc(-c2ccco2)nc1,train,8,0,1,249301 +pos,POS-C035544,O=C(NCCc1ccccc1)NCc1nccnc1-c1ccoc1,train,8,0,1,473267 +pos,POS-C035545,O=C(NCCc1ccccc1)Nc1ccc2[nH]nnc(=O)c2c1,train,8,0,1,461912 +pos,POS-C035546,O=C(NCCc1ccccc1)c1cc(-c2cccnc2)nc2ccccc12,train,6,0,1,348572 +pos,POS-C035547,O=C(NCCc1ccccc1)c1ccc(NC(=O)N2CCC(C3CCOCC3)C2)cc1,train,5,0,1,380622 +pos,POS-C035548,O=C(NCCc1ccccc1)c1ccccc1,train,5,0,1,91477 +pos,POS-C035551,O=C(NCCc1ccccn1)c1cccc(N2CCNC(c3ccccc3)C2)n1,train,5,0,1,355061 +pos,POS-C035552,O=C(NCCc1cccnc1)N1CCC(C2CCOCC2)CC1,train,8,0,1,235772 +pos,POS-C035553,O=C(NCCc1cccnc1)c1cccnc1N1CCNC(c2ccccc2)C1,train,5,0,1,355084 +pos,POS-C035554,O=C(NCCc1cccs1)c1cc(N2CCOCC2)ncn1,train,8,0,1,100471 +pos,POS-C035555,O=C(NCCc1cccs1)c1ccc(CS(=O)(=O)Cc2ccccc2Cl)o1,train,8,0,1,245078 +pos,POS-C035556,O=C(NCCc1cccs1)c1cccc(Oc2ccccn2)c1,train,8,0,1,204036 +pos,POS-C035557,O=C(NCCc1cccs1)c1ccccc1Br,train,5,0,1,37798 +pos,POS-C035558,O=C(NCCc1cccs1)c1cncc(Br)c1,train,8,0,1,22151 +pos,POS-C035559,O=C(NCCc1cccs1)c1nnn(Cc2ccccc2)c1-c1ccncc1,train,8,0,1,307535 +pos,POS-C035560,O=C(NCCc1ccn(-c2ccc(F)cc2)n1)c1ccc(F)cn1,train,8,0,1,159131 +pos,POS-C035561,O=C(NCCc1ccn(-c2ccccc2)n1)c1cc(F)c(F)cc1Cl,train,8,0,1,199681 +pos,POS-C035563,O=C(NCCc1ccncc1)NCc1cn(-c2ccccc2)nn1,train,5,0,1,173162 +pos,POS-C035565,O=C(NCCc1ccncc1)c1cc(-c2ccccn2)nc2ccccc12,train,5,0,1,329453 +pos,POS-C035566,O=C(NCCc1ccncc1)c1cc(-c2ccncc2)nc2ccccc12,train,5,0,1,329448 +pos,POS-C035567,O=C(NCCc1ccncc1)c1ccc(OC2CCSC2)nc1,train,8,0,1,524153 +pos,POS-C035569,O=C(NCCc1ccoc1)C(c1ccccc1)c1ccccc1,train,8,0,1,482202 +pos,POS-C035570,O=C(NCCc1ccoc1)c1ccc(Oc2ccccc2)cc1,train,5,0,1,244273 +pos,POS-C035571,O=C(NCCc1ccsc1)C1(c2ccc(Cl)cc2)CCCC1,train,8,0,1,216355 +pos,POS-C035572,O=C(NCCc1cn2ccccc2n1)NC12CC3CC(CC(C3)C1)C2,train,8,0,1,540150 +pos,POS-C035575,O=C(NCCc1cnc[nH]1)C1CN(C(c2ccccc2)c2ccccc2)C1,train,5,0,1,490443 +pos,POS-C035578,O=C(NCCc1cnn(-c2ccccc2)c1)c1cccc(F)c1F,train,8,0,1,471975 +pos,POS-C035579,O=C(NCCc1coc(-c2ccc(F)cc2)n1)C(F)(F)c1ccccc1,train,8,0,1,477826 +pos,POS-C035580,O=C(NCCc1coc(-c2ccc(F)cc2)n1)c1cccc(Cl)c1Cl,train,8,0,1,198650 +pos,POS-C035581,O=C(NCCc1coc(-c2ccc(F)cc2)n1)c1n[nH]c2c1CCC2,train,8,0,1,206602 +pos,POS-C035582,O=C(NCCc1coc(-c2ccccc2)n1)c1ccccc1-n1cncn1,train,8,0,1,276811 +pos,POS-C035585,O=C(NCCc1csc(-c2ccc(F)cc2)n1)c1cc2c(nn1)CCC2,train,8,0,1,478161 +pos,POS-C035587,O=C(NCCc1csc(-c2ccccc2)n1)c1ccc(Br)o1,train,8,0,1,118332 +pos,POS-C035589,O=C(NCCc1csc(-c2ccccn2)n1)C(c1ccccc1)c1ccccc1,train,8,0,1,363164 +pos,POS-C035590,O=C(NCCc1csc(-c2ccccn2)n1)Nc1ccccc1,train,8,0,1,165559 +pos,POS-C035591,O=C(NCCc1csc(-c2cccnc2)n1)C(c1ccccc1)c1ccccc1,train,8,0,1,363172 +pos,POS-C035592,O=C(NCCc1csc(-c2ccncc2)n1)C(c1ccccc1)c1ccccc1,train,5,0,1,363159 +pos,POS-C035593,O=C(NCCc1n[nH]c(=O)[nH]1)[C@@H]1C[C@H]1c1ccccc1,train,5,0,1,510129 +pos,POS-C035594,O=C(NCCc1nc(-c2ccc(Cl)cc2)n[nH]1)c1cc(F)cc(F)c1,train,10,0,1,157217 +pos,POS-C035595,O=C(NCCc1nc(-c2ccc3c(c2)OCO3)n[nH]1)c1ccc(F)c(Cl)c1,train,8,0,1,199735 +pos,POS-C035596,O=C(NCCc1nc2c(s1)CCCC2)N1CCC2(CCO2)CC1,train,8,0,1,471096 +pos,POS-C035597,O=C(NCCc1nc2ccccc2[nH]1)C(c1ccccc1)c1ccccc1,train,8,0,1,349903 +pos,POS-C035599,O=C(NCCc1nc2ccccc2[nH]1)C1CCCC(F)(F)C1,train,8,0,1,137182 +pos,POS-C035601,O=C(NCCc1nnc(-c2ccccc2)o1)c1ccc(F)c(F)c1,train,8,0,1,157641 +pos,POS-C035602,O=C(NCCc1nnc(-c2ccccc2)o1)c1ccnc(C(F)(F)F)c1,train,5,0,1,157818 +pos,POS-C035606,O=C(NCCn1cc(-c2cccnc2)cn1)C1(c2cccs2)CCCC1,train,8,0,1,483539 +pos,POS-C035607,O=C(NCCn1cc(-c2ccco2)cn1)C1(c2ccc(Cl)cc2)CCCC1,train,8,0,1,312300 +pos,POS-C035608,O=C(NCCn1cc(-c2ccco2)cn1)NCc1ccc(F)cc1,train,5,0,1,166988 +pos,POS-C035610,O=C(NCCn1cc(-c2ccco2)cn1)c1ccccc1OC(F)(F)F,train,8,0,1,159279 +pos,POS-C035611,O=C(NCCn1cc(-c2ccco2)cn1)c1cnn(-c2ccccc2)n1,train,5,0,1,205061 +pos,POS-C035613,O=C(NCCn1cc(-c2ccoc2)cn1)NCc1ccc(Cl)cc1,train,8,0,1,522949 +pos,POS-C035614,O=C(NCCn1cc(-c2ccoc2)cn1)c1ccc(Cl)s1,train,8,0,1,57313 +pos,POS-C035615,O=C(NCCn1cc(-c2ccoc2)cn1)c1ccccc1SC(F)F,train,5,0,1,161641 +pos,POS-C035616,O=C(NCCn1cc(-c2ccoc2)cn1)c1noc2c1CCCC2,train,8,0,1,172603 +pos,POS-C035617,O=C(NCCn1ccc(-c2ccccn2)n1)Nc1ccc(F)cc1,train,8,0,1,164376 +pos,POS-C035618,O=C(NCCn1ccc(-c2ccccn2)n1)c1cc(C2CC2)on1,train,16,0,2,168781 +pos,POS-C035619,O=C(NCCn1ccc(-c2cccs2)n1)c1cccs1,train,8,0,1,59698 +pos,POS-C035621,O=C(NCCn1ccc(-c2ccsc2)n1)c1ccsc1,train,8,0,1,59685 +pos,POS-C035622,O=C(NCCn1ccc(=O)[nH]c1=O)C1CC1C1CCCCC1,train,5,0,1,150697 +pos,POS-C035627,O=C(NCCn1cccc1)c1ccc(OC2CCOC2)nc1,train,5,0,1,138675 +pos,POS-C035628,O=C(NCCn1cccc1)c1cccc(Nc2ncccn2)c1,train,8,0,1,523298 +pos,POS-C035629,O=C(NCCn1cccn1)c1ccc(N2CCCCS2(=O)=O)cc1Cl,train,5,0,1,462898 +pos,POS-C035630,O=C(NCCn1ccn2nccc12)C1(c2cccs2)CCCC1,train,8,0,1,181468 +pos,POS-C035632,O=C(NCCn1ccnc1)c1c[nH]c(=O)c2ccccc12,train,8,0,1,456647 +pos,POS-C035634,O=C(NCCn1cnc(C2CC2)cc1=O)c1ccc2cc[nH]c2c1,train,8,0,1,473106 +pos,POS-C035635,O=C(NCCn1cnc2ccsc2c1=O)C1(c2ccc(Cl)cc2)CCCC1,train,8,0,1,281406 +pos,POS-C035637,O=C(NCCn1cncn1)c1ccccc1S(=O)(=O)N1CCCCC1,train,8,0,1,146828 +pos,POS-C035638,O=C(NCCn1nc(-c2ccc(F)cc2)ccc1=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,train,8,0,1,352261 +pos,POS-C035639,O=C(NCCn1nc(-c2ccc(F)cc2)ccc1=O)c1cccc(Br)c1,train,8,0,1,477797 +pos,POS-C035641,O=C(NCCn1nc(-c2cccnc2)ccc1=O)Nc1ccc(F)cc1F,train,5,0,1,201632 +pos,POS-C035643,O=C(NCCn1nc(-n2cccn2)ccc1=O)c1ccccn1,train,7,0,1,88648 +pos,POS-C035644,O=C(NCCn1nc(C(F)(F)F)c2c1CCCC2)C1CC1,train,13,0,1,71041 +pos,POS-C035649,O=C(NCCn1nc(C2CC2)ccc1=O)c1ccc2c(c1)OCO2,train,8,0,1,168197 +pos,POS-C035650,O=C(NCCn1ncc2c(=O)n(Cc3ccc(F)cc3)cnc21)c1cccc2ccccc12,train,10,0,1,373582 +pos,POS-C035652,O=C(NCCn1ncc2c(=O)n(Cc3ccccc3)cnc21)c1ccccc1C(F)(F)F,train,8,0,1,544528 +pos,POS-C035653,O=C(NCCn1ncc2c(N3CCCC3)ncnc21)C1CC1,train,8,0,1,107222 +pos,POS-C035655,O=C(NCCn1ncc2c(N3CCCCCC3)ncnc21)C1CC(=O)N(c2ccccc2)C1,train,8,0,1,549616 +pos,POS-C035657,O=C(NCCn1ncc2c(NCc3ccco3)ncnc21)c1ccc(F)cc1F,train,8,0,1,241230 +pos,POS-C035658,O=C(NCCn1ncccc1=O)c1ccc(-n2cccc2)cc1,train,8,0,1,467051 +pos,POS-C035660,O=C(NCCn1nnc2ccc(F)cc2c1=O)c1cnc2ccccc2n1,train,5,0,1,199131 +pos,POS-C035661,O=C(NCCn1nnc2ccccc2c1=O)c1c[nH]c2ccccc12,train,5,0,1,202421 +pos,POS-C035663,O=C(NC[C@@H](O)c1cccc(Cl)c1)c1cn[nH]c1-c1c(F)cccc1F,train,8,0,1,471883 +pos,POS-C035665,O=C(NC[C@@H](O)c1cccc(Cl)c1)c1cn[nH]c1-c1ccsc1,train,7,0,1,119953 +pos,POS-C035667,O=C(NC[C@@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1ccc(Cl)s1,train,5,0,1,244955 +pos,POS-C035668,O=C(NC[C@@H]1C[C@H]1c1ccccc1)C1CC(=O)N(c2ccccc2)C1,train,5,0,1,313018 +pos,POS-C035671,O=C(NC[C@H](O)CO)c1ccncc1Nc1ccc(I)cc1F,train,6,0,1,90056 +pos,POS-C035672,O=C(NC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1cc(Cl)c(Cl)s1,train,5,0,1,242595 +pos,POS-C035674,O=C(NC[C@]12CCC[C@H]1CN(c1ccc3nnnn3n1)C2)C1=CCOCC1,train,5,0,1,229625 +pos,POS-C035675,O=C(NCc1[nH]nc2ccccc12)c1ccc(Br)o1,train,5,0,1,35687 +pos,POS-C035677,O=C(NCc1c[nH]c(=O)c2ccccc12)N1CCCCC1c1ccc(F)cc1,train,5,0,1,545152 +pos,POS-C035679,O=C(NCc1cc(-c2ccc3c(c2)OCCO3)on1)C1CCC1,train,8,0,1,171673 +pos,POS-C035681,O=C(NCc1cc(-c2ccccc2F)on1)c1cccs1,train,5,0,1,82631 +pos,POS-C035683,O=C(NCc1cc(-c2ccco2)cs1)c1cc2ccccc2o1,train,5,0,1,199480 +pos,POS-C035685,O=C(NCc1cc(-c2ccsc2)cs1)NC1CCCC1,train,5,0,1,99891 +pos,POS-C035686,O=C(NCc1cc2c([nH]c1=O)CCC2)NC(c1cccc(C(F)(F)F)c1)C1CCOCC1,train,6,0,1,492564 +pos,POS-C035688,O=C(NCc1cc2ccccc2[nH]1)c1ccc(COc2ccccc2Cl)o1,train,5,0,1,303955 +pos,POS-C035689,O=C(NCc1cc2ccccc2s1)NC1CCCC(O)C1,train,5,0,1,142207 +pos,POS-C035691,O=C(NCc1ccc(-c2ccco2)nc1)c1cc2ccccc2o1,train,8,0,1,239488 +pos,POS-C035695,O=C(NCc1ccc(-c2ccoc2)cc1)c1ccc(Br)o1,train,10,0,2,116837 +pos,POS-C035696,O=C(NCc1ccc(-c2ccoc2)nc1)c1c(F)cccc1F,train,7,0,1,156657 +pos,POS-C035697,O=C(NCc1ccc(-c2ccoc2)nc1)c1c[nH]c2ccccc12,train,8,0,1,240272 +pos,POS-C035698,O=C(NCc1ccc(-c2ccoc2)o1)c1cccc2ccccc12,train,5,0,1,275004 +pos,POS-C035699,O=C(NCc1ccc(-c2ccsc2)o1)c1c(F)cccc1F,train,5,0,1,116443 +pos,POS-C035702,O=C(NCc1ccc(-n2ccnc2)cc1)c1ccc(F)c(F)c1,train,5,0,1,157619 +pos,POS-C035703,O=C(NCc1ccc(-n2ccnc2)nc1)Nc1ccc(CN2CCCC2=O)cc1,train,8,0,1,314221 +pos,POS-C035704,O=C(NCc1ccc(-n2cnc3ccccc32)nc1)NC1CCC1,train,8,0,1,214519 +pos,POS-C035706,O=C(NCc1ccc(Br)cc1)c1cc2c(nn1)CCC2,train,8,0,1,86552 +pos,POS-C035707,O=C(NCc1ccc(Br)s1)NCC1CCCO1,train,5,0,1,16158 +pos,POS-C035708,O=C(NCc1ccc(C(=O)N2CCCCC2)cc1)N1CCn2cncc2C1,train,8,0,1,295427 +pos,POS-C035709,O=C(NCc1ccc(C(=O)N2CCc3c(nc[nH]c3=O)C2)cc1)OCc1ccccc1,train,8,0,1,491848 +pos,POS-C035710,O=C(NCc1ccc(C2CC2)nc1)c1ccccn1,train,5,0,1,90407 +pos,POS-C035711,O=C(NCc1ccc(CN2CCCC2=O)cc1)c1cccc2c1CCC2,train,5,0,1,337424 +pos,POS-C035713,O=C(NCc1ccc(Cl)cc1)N1CC(n2cnc3ccccc32)C1,train,8,0,1,205821 +pos,POS-C035714,O=C(NCc1ccc(Cl)cc1)N1CCC(c2ccsc2)CC1,train,5,0,1,174128 +pos,POS-C035716,O=C(NCc1ccc(Cl)cc1)NC1CCN(C2CCOCC2)C1,train,8,0,1,192152 +pos,POS-C035718,O=C(NCc1ccc(Cl)cc1)NC1CN(c2ccccn2)C1,train,8,0,1,129799 +pos,POS-C035720,O=C(NCc1ccc(Cl)cc1)NCC1CN(c2ccc(Cl)cc2)C(=O)O1,train,5,0,1,205545 +pos,POS-C035722,O=C(NCc1ccc(Cl)cc1)NCc1ccc(-c2ccoc2)nc1,train,5,0,1,203255 +pos,POS-C035726,O=C(NCc1ccc(Cl)cc1)c1ccccc1C(=O)NCc1ccc(Cl)cc1,train,5,0,1,544468 +pos,POS-C035727,O=C(NCc1ccc(Cl)cc1)c1cn2c(n1)COCC2,train,8,0,1,509557 +pos,POS-C035728,O=C(NCc1ccc(Cl)cc1Cl)c1ccc2nncn2n1,train,5,0,1,54625 +pos,POS-C035731,O=C(NCc1ccc(F)c(Cl)c1)c1ccc(-n2cccn2)nc1,train,4,0,1,116928 +pos,POS-C035732,O=C(NCc1ccc(F)cc1)C1(c2cccs2)CCOCC1,train,5,0,1,467897 +pos,POS-C035733,O=C(NCc1ccc(F)cc1)C1CCN(C(=O)C2(O)CCCC2)CC1,train,5,0,1,266592 +pos,POS-C035734,O=C(NCc1ccc(F)cc1)C1CCN(S(=O)(=O)c2cc(Cl)cc(Cl)c2)CC1,train,5,0,1,248050 +pos,POS-C035735,O=C(NCc1ccc(F)cc1)N1C2CCC1CC(n1cccn1)C2,train,8,0,1,530359 +pos,POS-C035736,O=C(NCc1ccc(F)cc1)N1CCC(Oc2ccncc2Cl)C1,train,5,0,1,166074 +pos,POS-C035738,O=C(NCc1ccc(F)cc1)N1CCN2C(=O)OC(c3ccccc3)(c3ccccc3)C2C1,train,8,0,1,384071 +pos,POS-C035739,O=C(NCc1ccc(F)cc1)N1CCc2nc3cc[nH]n3c(=O)c2C1,train,8,0,1,466454 +pos,POS-C035741,O=C(NCc1ccc(F)cc1)NC1CN(c2cnccn2)C1,train,8,0,1,93071 +pos,POS-C035742,O=C(NCc1ccc(F)cc1)NCC(O)Cc1ccccc1,train,5,0,1,174721 +pos,POS-C035743,O=C(NCc1ccc(F)cc1)NCC1(N2CCOCC2)CCC1,train,8,0,1,470892 +pos,POS-C035744,O=C(NCc1ccc(F)cc1)Nc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)CCC2,train,8,0,1,491797 +pos,POS-C035745,O=C(NCc1ccc(F)cc1)c1ccc(-c2ccsc2)nc1,train,6,0,1,521733 +pos,POS-C035748,O=C(NCc1ccc(F)cc1)c1nnc(CN2CCOC3(CCC3)C2)s1,train,8,0,1,530367 +pos,POS-C035749,O=C(NCc1ccc(F)cc1F)c1ccc(Cn2c(C(F)(F)F)nc3cccnc32)cc1,train,5,0,1,488941 +pos,POS-C035750,O=C(NCc1ccc(F)cc1F)c1ccc2c(c1)nc1n2CCN(Cc2ccccc2)C1=O,train,5,0,1,494561 +pos,POS-C035751,O=C(NCc1ccc(F)cc1F)c1cn(Cc2ccc(F)cc2)nn1,train,5,0,1,157795 +pos,POS-C035752,O=C(NCc1ccc(F)cc1F)c1cn2cc(Cl)ccc2n1,train,5,0,1,81006 +pos,POS-C035754,O=C(NCc1ccc(N2CCCC2=O)cc1)c1nnn(Cc2ccccc2)c1-n1cccc1,train,5,0,1,376058 +pos,POS-C035755,O=C(NCc1ccc(NC(=O)c2cc3c([nH]c2=O)CCC3)cc1)c1ccc(Br)cc1,train,5,0,1,491576 +pos,POS-C035756,O=C(NCc1ccc(OC(F)(F)F)cc1)c1cncc(N2CCOCC2)c1,train,6,0,1,529076 +pos,POS-C035757,O=C(NCc1ccc(OC2CCCC2)cc1)N1CCC(N2CCOCC2)C1,train,8,0,1,326385 +pos,POS-C035758,O=C(NCc1ccc(OCC(F)(F)F)nc1)C1CC12CCS(=O)(=O)CC2,train,5,0,1,137339 +pos,POS-C035759,O=C(NCc1ccc(OCC2CC2)nc1)N1CCC2(CCO2)CC1,train,8,0,1,233258 +pos,POS-C035760,O=C(NCc1ccc(Oc2ccccc2F)c(F)c1)N1CCC(OCCO)CC1,train,8,0,1,317025 +pos,POS-C035761,O=C(NCc1ccc(Oc2cccnc2)c(F)c1)N1CCC(C2CCOCC2)C1,train,8,0,1,340660 +pos,POS-C035763,O=C(NCc1ccc(S(=O)(=O)c2cc(F)cc(F)c2)cc1)c1ccc2nccn2c1,train,11,0,1,302815 +pos,POS-C035765,O=C(NCc1ccc2c(c1)CCC2)c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1,train,7,0,1,364046 +pos,POS-C035768,O=C(NCc1ccc2c(c1)COC2)NC1CCC(F)(F)CC1,train,5,0,1,141561 +pos,POS-C035769,O=C(NCc1ccc2c(c1)OCCO2)NC1CCN(C(=O)c2ccccc2)CC1,train,8,0,1,339666 +pos,POS-C035771,O=C(NCc1ccc2c(c1)OCO2)C1CCCN(C(=O)c2cc(-c3ccncc3)n[nH]2)C1,train,8,0,1,352857 +pos,POS-C035772,O=C(NCc1ccc2c(c1)OCO2)C1CCCN(c2nccn3nc(-c4ccc(F)cc4)cc23)C1,train,8,0,1,495675 +pos,POS-C035774,O=C(NCc1ccc2c(c1)OCO2)N1CC(Oc2cccnc2)C1,train,5,0,1,168239 +pos,POS-C035777,O=C(NCc1ccc2c(c1)OCO2)c1c(Cl)cccc1Cl,train,15,0,1,82093 +pos,POS-C035778,O=C(NCc1ccc2c(c1)OCO2)c1ccc(-n2cccn2)nn1,train,5,0,1,119492 +pos,POS-C035779,O=C(NCc1ccc2c(c1)OCO2)c1ccc(COc2ccc(Br)cc2)cc1,train,5,0,1,328840 +pos,POS-C035780,O=C(NCc1ccc2c(c1)OCO2)c1cccc(Br)c1,train,3,0,1,83077 +pos,POS-C035781,O=C(NCc1ccc2c(c1)OCO2)c1cccc2ccccc12,train,5,0,1,532682 +pos,POS-C035782,O=C(NCc1ccc2c(c1)OCO2)c1cn(Cc2ccccc2)nc1OCc1ccccc1,train,8,0,1,495582 +pos,POS-C035784,O=C(NCc1ccc2c(n1)CCCC2)N1CCN(C(=O)c2ccco2)CC1,train,7,0,1,293303 +pos,POS-C035785,O=C(NCc1ccc2ncccc2c1)NCC1CC1,train,8,0,1,458294 +pos,POS-C035786,O=C(NCc1cccc(Br)c1)c1cn2c(n1)COCC2,train,8,0,1,60084 +pos,POS-C035788,O=C(NCc1cccc(C(F)(F)F)c1)C1CCNC1,train,5,0,1,43104 +pos,POS-C035789,O=C(NCc1cccc(C(F)(F)F)c1)c1c[nH]c2ncccc12,train,8,0,1,117321 +pos,POS-C035790,O=C(NCc1cccc(C(F)(F)F)c1)c1cc2n(n1)CCCC2,train,16,0,2,516756 +pos,POS-C035791,O=C(NCc1cccc(C(F)(F)F)c1)c1ccc2c(c1)OCO2,train,8,0,1,117352 +pos,POS-C035792,O=C(NCc1cccc(C(F)(F)F)c1)c1csc(C(=O)NC2CCCC2)n1,train,5,0,1,209357 +pos,POS-C035793,O=C(NCc1cccc(C(F)(F)F)c1)c1ncoc1C1C2CNC1C2,train,8,0,1,163954 +pos,POS-C035794,O=C(NCc1cccc(CNC(=O)c2cnccn2)c1)c1cnccn1,train,5,0,1,205056 +pos,POS-C035795,O=C(NCc1cccc(Cl)c1)NCc1ccnc(-n2ccnc2)c1,train,8,0,1,163504 +pos,POS-C035796,O=C(NCc1cccc(Cl)c1)c1cc2ncccn2n1,train,5,0,1,453326 +pos,POS-C035798,O=C(NCc1cccc(Cl)c1)c1cccn1Cc1nc(-c2ccccc2)no1,train,5,0,1,304001 +pos,POS-C035799,O=C(NCc1cccc(Cn2cnc3ccccc32)c1)NC1CCN2CCCC2C1,train,5,0,1,369487 +pos,POS-C035800,O=C(NCc1cccc(Cn2cncn2)c1)C1CCCN1c1ncnc2sccc12,train,8,0,1,311864 +pos,POS-C035801,O=C(NCc1cccc(F)c1)N1CCC(c2noc(-c3cccs3)n2)C1,train,8,0,1,472460 +pos,POS-C035803,O=C(NCc1cccc(NC(=O)C2CCC2)c1)NC1c2ccccc2CC1O,train,8,0,1,339442 +pos,POS-C035806,O=C(NCc1cccc(O)c1)Nc1nc(-c2ccncc2)cs1,train,7,0,1,515983 +pos,POS-C035807,O=C(NCc1cccc(O)c1)c1cc2cc(F)ccc2[nH]1,train,5,0,1,461295 +pos,POS-C035808,O=C(NCc1cccc2c1OCC2)[C@]12CCC[C@H]1OCC2,train,8,0,1,185377 +pos,POS-C035811,O=C(NCc1cccc2ccccc12)N1CCC(Oc2cnc3ccccc3n2)C1,train,8,0,1,363913 +pos,POS-C035812,O=C(NCc1cccc2ccccc12)N1CCC(c2ccc3c(c2)OCO3)C1,train,8,0,1,350950 +pos,POS-C035813,O=C(NCc1cccc2ccccc12)NC1CCn2nccc2C1,train,8,0,1,253728 +pos,POS-C035815,O=C(NCc1cccc2ccccc12)c1ccccc1Br,train,5,0,1,199617 +pos,POS-C035816,O=C(NCc1ccccc1)C(C1CCNCC1)n1c(-c2ccccc2)nc2ccccc21,train,8,0,1,496854 +pos,POS-C035819,O=C(NCc1ccccc1)C1CCN(C(=O)NC2COc3ccccc32)CC1,train,5,0,1,339455 +pos,POS-C035820,O=C(NCc1ccccc1)C1CCN(S(=O)(=O)c2ccccc2F)CC1,train,8,0,1,255324 +pos,POS-C035822,O=C(NCc1ccccc1)C1OCCc2ccccc21,train,5,0,1,169385 +pos,POS-C035823,O=C(NCc1ccccc1)N1CC(Cn2cc(Br)cn2)C1,train,5,0,1,458160 +pos,POS-C035827,O=C(NCc1ccccc1)NC1CCCCC1CO,train,8,0,1,110119 +pos,POS-C035830,O=C(NCc1ccccc1)NCC(c1ccco1)N1CCOCC1,train,8,0,1,228433 +pos,POS-C035831,O=C(NCc1ccccc1)NCC(c1ccco1)c1ccco1,train,8,0,1,210313 +pos,POS-C035833,O=C(NCc1ccccc1)NCC1CCN(c2ncccn2)CC1,train,8,0,1,229141 +pos,POS-C035834,O=C(NCc1ccccc1)Nc1c(-c2ccccc2)nc2ccccn12,train,8,0,1,305619 +pos,POS-C035836,O=C(NCc1ccccc1)[C@@H]1CCCN1C(=O)C1CCCCC1,train,5,0,1,536102 +pos,POS-C035837,O=C(NCc1ccccc1)c1c[nH]c2ncccc12,train,8,0,1,86010 +pos,POS-C035838,O=C(NCc1ccccc1)c1cc(-c2ccncc2)n[nH]1,train,8,0,1,461582 +pos,POS-C035840,O=C(NCc1ccccc1)c1ccc(=O)n(CCN2CCCC2)c1,train,8,0,1,480518 +pos,POS-C035841,O=C(NCc1ccccc1)c1ccc2ncccc2c1,train,8,0,1,159569 +pos,POS-C035842,O=C(NCc1ccccc1)c1cnnc(-c2ccccc2)c1,train,8,0,1,202011 +pos,POS-C035843,O=C(NCc1ccccc1)c1csc(Nc2ccncn2)n1,train,5,0,1,86261 +pos,POS-C035845,O=C(NCc1ccccc1-c1ccsc1)Nc1ccccc1,train,5,0,1,527971 +pos,POS-C035846,O=C(NCc1ccccc1-c1ccsc1)c1cccc(Cl)c1,train,8,0,1,199933 +pos,POS-C035847,O=C(NCc1ccccc1-n1cccn1)C1CCCN(CC(F)(F)F)C1,train,8,0,1,220445 +pos,POS-C035848,O=C(NCc1ccccc1Br)c1ccc(-c2cccnc2)nc1,train,6,0,1,199572 +pos,POS-C035849,O=C(NCc1ccccc1C(F)(F)F)c1cn2c(n1)CCCC2,train,8,0,1,516776 +pos,POS-C035850,O=C(NCc1ccccc1CS(=O)(=O)N1CCOCC1)N1CCCC1c1ccc(F)cc1,train,8,0,1,547769 +pos,POS-C035852,O=C(NCc1ccccc1Cl)c1cc(C2CCOCC2)ncn1,train,10,0,2,523489 +pos,POS-C035853,O=C(NCc1ccccc1Cl)c1cc2c(nn1)CCCC2,train,8,0,1,125487 +pos,POS-C035857,O=C(NCc1ccccc1F)c1ccc2c(c1)Sc1ncccc1C(=O)N2C1CC1,train,8,0,1,348110 +pos,POS-C035858,O=C(NCc1ccccc1N1CCCC1)N1CCN(C(=O)N2CCCC2)CC1,train,8,0,1,326498 +pos,POS-C035859,O=C(NCc1ccccn1)C1CN(S(=O)(=O)c2cccs2)CC12CCCCC2,train,8,0,1,295148 +pos,POS-C035861,O=C(NCc1ccccn1)N1CCOc2cccc(F)c2C1,train,8,0,1,126449 +pos,POS-C035862,O=C(NCc1ccccn1)Nc1nnc(-c2ccco2)o1,train,5,0,1,506785 +pos,POS-C035865,O=C(NCc1ccccn1)c1ccc(COc2cc(Cl)ccc2Cl)cc1,train,8,0,1,275115 +pos,POS-C035867,O=C(NCc1ccccn1)c1ccnc(-c2ccc(Cl)cc2)n1,train,8,0,1,157505 +pos,POS-C035868,O=C(NCc1ccccn1)c1cn(-c2cccc(Cl)c2)nn1,train,8,0,1,83436 +pos,POS-C035869,O=C(NCc1ccccn1)c1sc(Cl)nc1-c1ccccc1,train,8,0,1,117177 +pos,POS-C035871,O=C(NCc1cccnc1)C1CC1C1CCCCC1,train,8,0,1,148143 +pos,POS-C035872,O=C(NCc1cccnc1)NCc1nccnc1-c1ccco1,train,5,0,1,461941 +pos,POS-C035873,O=C(NCc1cccnc1)Nc1nc2c(s1)COCC2,train,5,0,1,42381 +pos,POS-C035874,O=C(NCc1cccnc1)c1c[nH]c2ccc(Cl)cc2c1=O,train,8,0,1,117028 +pos,POS-C035875,O=C(NCc1cccnc1)c1cc(-c2ccccc2Cl)on1,train,8,0,1,117049 +pos,POS-C035876,O=C(NCc1cccnc1)c1ccccc1C(=O)c1ccccc1,train,8,0,1,537239 +pos,POS-C035877,O=C(NCc1cccnc1)c1cccn1Cc1noc(-c2ccc(Cl)cc2)n1,train,8,0,1,275182 +pos,POS-C035878,O=C(NCc1cccnc1)c1sc2cc(F)ccc2c1Cl,train,5,0,1,455805 +pos,POS-C035879,O=C(NCc1cccnc1-c1ccc(F)cc1)C1CCCO1,train,8,0,1,166820 +pos,POS-C035880,O=C(NCc1cccnc1-c1ccco1)NC1CCOCC1,train,8,0,1,138588 +pos,POS-C035881,O=C(NCc1cccnc1-c1cccs1)Nc1ccccc1F,train,8,0,1,521992 +pos,POS-C035882,O=C(NCc1cccnc1-c1cccs1)c1cc(C2CC2)on1,train,8,0,1,162328 +pos,POS-C035883,O=C(NCc1cccnc1-n1ccnc1)Nc1cccc(C(=O)NC2CC2)c1,train,8,0,1,283615 +pos,POS-C035884,O=C(NCc1cccnc1N1CCCC1)c1cccnc1OC1CCOC1,train,8,0,1,293326 +pos,POS-C035885,O=C(NCc1cccnc1N1CCOCC1)N1CCCC1Cc1ccccc1,train,8,0,1,343270 +pos,POS-C035887,O=C(NCc1cccnc1Oc1ccccc1)c1cnn2cccnc12,train,5,0,1,240632 +pos,POS-C035888,O=C(NCc1ccco1)C(Sc1ccccc1)c1ccccc1,train,5,0,1,244176 +pos,POS-C035889,O=C(NCc1ccco1)C1CCCN(S(=O)(=O)c2c[nH]c(C(=O)N3CCCCCC3)c2)C1,train,8,0,1,345305 +pos,POS-C035890,O=C(NCc1ccco1)C1CCCN(c2cc3c(nn2)CCC3)C1,train,9,0,1,225480 +pos,POS-C035891,O=C(NCc1ccco1)C1CCCN(c2nccn3nc(-c4ccccc4Cl)cc23)C1,train,8,0,1,350511 +pos,POS-C035894,O=C(NCc1ccco1)N1c2ccccc2Sc2ccccc21,train,8,0,1,200264 +pos,POS-C035897,O=C(NCc1ccco1)c1ccc(Cn2cc(Cl)cn2)o1,train,5,0,1,57383 +pos,POS-C035898,O=C(NCc1ccco1)c1ccc(I)cc1,train,5,0,1,21928 +pos,POS-C035899,O=C(NCc1ccco1)c1ccc2c(c1)N(Cc1c(F)cccc1Cl)C(=O)CS2,train,5,0,1,303262 +pos,POS-C035900,O=C(NCc1ccco1)c1cccc(NC(=O)c2cccs2)c1,train,7,0,1,159730 +pos,POS-C035902,O=C(NCc1ccco1)c1cccc(OCc2ccccc2)c1,train,5,0,1,244268 +pos,POS-C035904,O=C(NCc1ccco1)c1ccnc(OC2CCSC2)c1,train,5,0,1,93567 +pos,POS-C035905,O=C(NCc1ccco1)c1cn(Cc2ccc(F)cc2)nc1OCc1ccc(F)cc1,train,8,0,1,348406 +pos,POS-C035906,O=C(NCc1cccs1)C1CC(=O)N(c2ccccc2)C1,train,5,0,1,126991 +pos,POS-C035907,O=C(NCc1cccs1)N(CCc1cccs1)Cc1cccnc1,train,8,0,1,214361 +pos,POS-C035909,O=C(NCc1cccs1)N1CCC(Cn2ccnc2)CC1,train,6,0,1,107051 +pos,POS-C035910,O=C(NCc1cccs1)N1CCC(Oc2cnccn2)CC1,train,5,0,1,100352 +pos,POS-C035912,O=C(NCc1cccs1)N1CCCCC(c2ccc(Cl)cc2)C1,train,8,0,1,220160 +pos,POS-C035913,O=C(NCc1cccs1)N1CCOC2(CCS(=O)(=O)CC2)C1,train,5,0,1,75591 +pos,POS-C035914,O=C(NCc1cccs1)N1CCc2sc(Cl)cc2C1,train,10,0,2,507188 +pos,POS-C035916,O=C(NCc1cccs1)NCc1cccnc1-c1cccnc1,train,8,0,1,165482 +pos,POS-C035917,O=C(NCc1cccs1)Nc1ccc2c(c1)N(C(=O)c1ccccc1)CCC2,train,8,0,1,332727 +pos,POS-C035918,O=C(NCc1cccs1)Nc1cnn(CC2CCCCO2)c1,train,8,0,1,106450 +pos,POS-C035921,O=C(NCc1cccs1)c1ccnc(OC2CCOC2)c1,train,8,0,1,93493 +pos,POS-C035923,O=C(NCc1ccn[nH]1)c1cc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)ccc1F,train,5,0,1,366379 +pos,POS-C035925,O=C(NCc1ccnc(-c2ccco2)c1)c1c(F)cccc1F,train,6,0,1,156651 +pos,POS-C035927,O=C(NCc1ccnc(-c2cccs2)c1)NC1CCOCC1,train,8,0,1,138097 +pos,POS-C035928,O=C(NCc1ccnc(-c2cccs2)c1)Nc1ccccc1Cl,train,8,0,1,158901 +pos,POS-C035929,O=C(NCc1ccnc(-c2ccsc2)c1)NC1CCCC1,train,5,0,1,139676 +pos,POS-C035930,O=C(NCc1ccnc(-n2cccn2)c1)N(Cc1ccccc1)C1CC1,train,7,0,1,285233 +pos,POS-C035933,O=C(NCc1ccnc(N2CCCC2)c1)NC1CCC(C(F)(F)F)CC1,train,8,0,1,232793 +pos,POS-C035934,O=C(NCc1ccnc(N2CCCC2)c1)c1ccc2nccn2n1,train,6,0,1,173272 +pos,POS-C035935,O=C(NCc1ccnc(N2CCCC2=O)c1)OCc1cccnc1,train,16,0,2,172493 +pos,POS-C035938,O=C(NCc1ccncc1)N1CCC(n2nc(C3CC3)[nH]c2=O)CC1,train,5,0,1,189033 +pos,POS-C035940,O=C(NCc1ccncc1)c1cn2cc(Cl)cc(Cl)c2n1,train,5,0,1,55187 +pos,POS-C035941,O=C(NCc1ccncc1)c1csc(Nc2ccccc2)n1,train,8,0,1,121696 +pos,POS-C035942,O=C(NCc1ccoc1)NC1CCOc2ccc(F)cc21,train,5,0,1,90068 +pos,POS-C035943,O=C(NCc1ccoc1)c1cnc(-c2ccc3c(c2)OCO3)s1,train,5,0,1,117595 +pos,POS-C035944,O=C(NCc1ccsc1)C1(c2ccccc2)CCOCC1,train,5,0,1,177904 +pos,POS-C035946,O=C(NCc1ccsc1)N1CCCC1c1cccnc1,train,8,0,1,97100 +pos,POS-C035948,O=C(NCc1cn(-c2ccc(F)cc2)nn1)c1cccs1,train,8,0,1,56534 +pos,POS-C035950,O=C(NCc1cn(-c2cccnc2)nn1)c1cccc2ccccc12,train,5,0,1,240549 +pos,POS-C035951,O=C(NCc1cn(-c2ccsc2)nn1)c1c(F)cccc1F,train,8,0,1,55357 +pos,POS-C035953,O=C(NCc1cn(CCc2cc(Cl)ccc2Cl)nn1)C1CCNCC1,train,8,0,1,182048 +pos,POS-C035954,O=C(NCc1cn(Cc2ccccc2Cl)nn1)c1cccs1,train,8,0,1,85400 +pos,POS-C035955,O=C(NCc1cn2cc(Cl)ccc2n1)C1CC12CCNCC2,train,5,0,1,136895 +pos,POS-C035956,O=C(NCc1cn2ccsc2n1)NC1CCC(O)CC1,train,8,0,1,49315 +pos,POS-C035959,O=C(NCc1cncc(-c2ccco2)c1)c1cccc(Cl)c1,train,8,0,1,157344 +pos,POS-C035960,O=C(NCc1cncc(-c2ccco2)c1)c1cccc2ccccc12,train,8,0,1,303631 +pos,POS-C035961,O=C(NCc1cncc(-c2cccs2)c1)NC1CCCC1,train,8,0,1,139765 +pos,POS-C035962,O=C(NCc1cncc(-c2ccoc2)c1)NC1CCOCC1,train,5,0,1,138549 +pos,POS-C035963,O=C(NCc1cncc(-c2ccoc2)c1)c1cc2ccccc2o1,train,8,0,1,239496 +pos,POS-C035964,O=C(NCc1cncc(-c2ccoc2)c1)c1ccc(Cl)s1,train,8,0,1,82273 +pos,POS-C035965,O=C(NCc1cncc(N2CCCC2=O)c1)c1cncc(F)c1,train,16,0,2,123620 +pos,POS-C035967,O=C(NCc1cnn2c1CCCC2)c1ccc(-n2cccc2)cc1,train,8,0,1,253744 +pos,POS-C035969,O=C(NCc1cnn2ccccc12)NC1CCOC2(CCCC2)C1,train,10,0,1,476340 +pos,POS-C035970,O=C(NCc1cnn2ccccc12)Nc1ccc2c(c1)OCO2,train,5,0,1,121556 +pos,POS-C035971,O=C(NCc1cnn2ccccc12)c1ccc(-c2ccccc2)cc1,train,8,0,1,304268 +pos,POS-C035972,O=C(NCc1coc2ccccc12)N1CCOC2(CCCOC2)C1,train,5,0,1,224783 +pos,POS-C035974,O=C(NCc1csc(-c2ccccc2)n1)c1ccc(N2CCOCC2)nn1,train,8,0,1,250327 +pos,POS-C035975,O=C(NCc1n[nH]c(=O)[nH]1)C1(c2cccc(Cl)c2)CCC1,train,5,0,1,63084 +pos,POS-C035976,O=C(NCc1n[nH]c(=O)c2ccccc12)c1ccc2ccccc2c1,train,5,0,1,274798 +pos,POS-C035979,O=C(NCc1nc(-c2ccco2)n[nH]1)[C@@H]1CCCO1,train,8,0,1,27034 +pos,POS-C035981,O=C(NCc1nc(C2CC2)no1)NC1CCCC1,train,5,0,1,31579 +pos,POS-C035982,O=C(NCc1nc(C2CCCCC2)cs1)OCc1ccccc1,train,8,0,1,475260 +pos,POS-C035983,O=C(NCc1nc2c(c(=O)[nH]1)COCC2)C1(c2c(F)cccc2F)CCC1,train,5,0,1,478755 +pos,POS-C035984,O=C(NCc1nc2ccccc2[nH]1)C1CC(=O)N(c2ccc(Cl)cc2)C1,train,8,0,1,532934 +pos,POS-C035985,O=C(NCc1nc2ccccc2[nH]1)c1cc(-c2ccncc2)n[nH]1,train,8,0,1,160335 +pos,POS-C035986,O=C(NCc1nc2ccccc2[nH]1)c1ccc2nc(C3CC3)cn2n1,train,5,0,1,205043 +pos,POS-C035987,O=C(NCc1nc2ccccc2[nH]1)c1coc2ccccc12,train,8,0,1,157978 +pos,POS-C035988,O=C(NCc1nc2ccccc2n1CC(=O)N1CCCCC1)c1ccco1,train,8,0,1,287797 +pos,POS-C035994,O=C(NCc1ncccc1F)c1coc(CCNCCc2nc3ccccc3[nH]2)n1,train,5,0,1,541843 +pos,POS-C035995,O=C(NCc1ncccn1)c1ccc2c(c1)CC(c1ccccc1)OC2=O,train,5,0,1,304289 +pos,POS-C035996,O=C(NCc1nccn1C(F)F)NCC1(N2CCOCC2)CCCCC1,train,8,0,1,471643 +pos,POS-C035997,O=C(NCc1nccn1CC(F)(F)F)N[C@@H]1c2ccccc2C[C@@H]1O,train,8,0,1,130420 +pos,POS-C035999,O=C(NCc1nccnc1-c1cccs1)OCc1cccnc1,train,8,0,1,516127 +pos,POS-C036000,O=C(NCc1nccnc1-c1cccs1)c1ccncc1F,train,5,0,1,82704 +pos,POS-C036001,O=C(NCc1nccnc1-c1ccoc1)NCC1CCCO1,train,5,0,1,100790 +pos,POS-C036002,O=C(NCc1nccnc1-c1ccoc1)c1ccc(Cl)s1,train,5,0,1,55249 +pos,POS-C036003,O=C(NCc1nccnc1-c1ccsc1)Nc1ccc(C(F)(F)F)cc1,train,8,0,1,157876 +pos,POS-C036004,O=C(NCc1nccnc1-c1ccsc1)OC1CCCC1,train,10,0,2,96320 +pos,POS-C036005,O=C(NCc1nccnc1-c1ccsc1)c1cncc(F)c1,train,5,0,1,82680 +pos,POS-C036006,O=C(NCc1nccs1)C1CCC(C(=O)NCc2nccs2)CC1,train,8,0,1,143536 +pos,POS-C036007,O=C(NCc1nccs1)N1CCN(c2ncccn2)CC1,train,8,0,1,46251 +pos,POS-C036008,O=C(NCc1nccs1)c1cc(Br)cnc1C1CC1,train,5,0,1,37706 +pos,POS-C036009,O=C(NCc1ncn[nH]1)[C@@H]1C[C@H]1c1ccc(F)cc1,train,5,0,1,40189 +pos,POS-C036010,O=C(NCc1nn(C2CCCC2)c(=O)c2ccccc12)c1c(F)cccc1Cl,train,8,0,1,306211 +pos,POS-C036011,O=C(NCc1nn[nH]n1)c1cc(COc2c(Cl)cccc2Cl)on1,train,5,0,1,35826 +pos,POS-C036013,O=C(NCc1nnc(-c2ccccc2)s1)N1CCC(N2CCCC2)C1,train,5,0,1,475885 +pos,POS-C036015,O=C(NCc1nnc2ccc(N3CCCC3)nn12)c1ccncc1,train,8,0,1,132294 +pos,POS-C036017,O=C(NCc1nnc2n1CCCC2)c1cc(-c2cccs2)[nH]n1,train,13,0,2,94522 +pos,POS-C036018,O=C(NCc1nnc2n1CCCC2)c1ccc2ccccc2n1,train,8,0,1,523268 +pos,POS-C036019,O=C(NCc1nncn1-c1ccccc1)C1CC12CCC2,train,8,0,1,135466 +pos,POS-C036020,O=C(NCc1nnnn1-c1ccc(Cl)cc1)C(c1ccccc1)c1ccccc1,train,8,0,1,329010 +pos,POS-C036021,O=C(NCc1nnnn1-c1ccc(F)cc1)NC1CCCCC1,train,5,0,1,102568 +pos,POS-C036023,O=C(NCc1nnnn1-c1ccccc1)C1CCCCN1C(=O)c1ccccc1,train,5,0,1,314229 +pos,POS-C036026,O=C(NCc1noc(-c2ccc(F)cc2)n1)C1CC1,train,5,0,1,38276 +pos,POS-C036027,O=C(NCc1noc(C2CCCC2)n1)c1coc(C2CC2)n1,train,13,0,1,100628 +pos,POS-C036031,O=C(NN1C(=O)c2cc(Br)ccc2NC1c1ccc2c(c1)OCO2)c1ccncc1,train,8,0,1,302693 +pos,POS-C036032,O=C(NN1CCCCC1)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(C#Cc3ccc(C(F)(F)F)cc3)s2)c1CNS(=O)(=O)N1CCCC1,train,7,0,1,412356 +pos,POS-C036033,O=C(NN=Cc1c(O)ccc2ccccc12)c1ccncc1,train,5,0,1,157994 +pos,POS-C036034,O=C(NN=Cc1ccc2c3c(cccc13)CC2)c1cccnc1,train,8,0,1,240182 +pos,POS-C036035,O=C(NN=Cc1cccc(Cl)c1)c1csc2ccccc12,train,5,0,1,116377 +pos,POS-C036036,O=C(NNC(=O)C1C2CCCCC21)Nc1ccc(Cl)cc1,train,10,0,1,98269 +pos,POS-C036037,O=C(NNC(=O)C1CCCCC1)Nc1ccc(Cl)c(Cl)c1,train,5,0,1,67987 +pos,POS-C036038,O=C(NNC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O)[C@@H]1CCCNC1,train,5,0,1,52405 +pos,POS-C036039,O=C(NNC(=O)c1ccc(Cl)cc1Cl)Nc1ccccc1,train,5,0,1,56032 +pos,POS-C036040,O=C(NNC(=O)c1cncc(Br)c1)c1cccnc1,train,5,0,1,34912 +pos,POS-C036041,O=C(NNC(=O)c1csc2c1CCCC2)Nc1cccc(Cl)c1,train,5,0,1,125685 +pos,POS-C036042,O=C(NNC(=O)c1csc2ccccc12)Nc1cccc(Cl)c1,train,5,0,1,117087 +pos,POS-C036043,O=C(NNC(=S)Nc1ccc(Cl)cc1)c1sc2ccccc2c1Cl,train,5,0,1,116254 +pos,POS-C036044,O=C(NNC(=S)Nc1ccc(F)cc1)Nc1ccccc1,train,5,0,1,59465 +pos,POS-C036045,O=C(NNC(=S)Nc1ccccc1)NNC(=S)Nc1ccccc1,train,5,0,1,94642 +pos,POS-C036046,O=C(NNC1=NC2(CCCC2)Cc2ccccc21)c1ccccc1,train,8,0,1,539016 +pos,POS-C036049,O=C(NNS(=O)(=O)c1ccccc1F)c1cc(F)cc(-c2ccccn2)c1,train,8,0,1,198894 +pos,POS-C036050,O=C(NNc1c2ccccc2nc2ccccc12)c1ccc(O)cc1,train,8,0,1,274769 +pos,POS-C036051,O=C(NNc1cccc(Cl)n1)c1cn2cc(C(F)(F)F)cc(Cl)c2n1,train,5,0,1,80167 +pos,POS-C036052,O=C(NNc1cccc(Cl)n1)c1cncc(Br)c1,train,5,0,1,19755 +pos,POS-C036053,O=C(NNc1ccccc1)c1ccncc1,train,5,0,1,22635 +pos,POS-C036054,O=C(NNc1ccccn1)c1cn2cc(Cl)cc(Cl)c2n1,train,8,0,1,54617 +pos,POS-C036055,O=C(NNc1nc(-c2ccc(Cl)cc2)cs1)c1ccco1,train,5,0,1,55254 +pos,POS-C036056,O=C(NNc1nc2cc(F)ccc2n2cccc12)c1cnccn1,train,24,0,1,460709 +pos,POS-C036058,O=C(NO)c1ccc(CN2CCCc3cc(Cl)ccc32)cc1,train,5,0,1,166134 +pos,POS-C036059,O=C(NO)c1ccc(Cn2c(=O)n(CCc3ccccc3)c(=O)c3ccccc32)cc1,train,5,0,1,363083 +pos,POS-C036060,O=C(NO)c1cccc(C(=O)NCCc2ccccc2)c1,train,5,0,1,127136 +pos,POS-C036061,O=C(NO)c1cnc(N2C[C@@H]3C(NCc4ccc5cc(F)ccc5n4)[C@@H]3C2)nc1,train,8,0,1,482053 +pos,POS-C036062,O=C(NO)c1cnc(NC2(c3cccc(F)c3)CCCCC2)nc1,train,5,0,1,174936 +pos,POS-C036063,O=C(NO)c1cnc(NC2(c3ccccc3)CC2)nc1,train,5,0,1,509612 +pos,POS-C036065,O=C(NOC1CCCCO1)C1CCCn2nccc21,train,8,0,1,50141 +pos,POS-C036066,O=C(NOC1CCOCC1)C1CCCc2ccnn21,train,8,0,1,50213 +pos,POS-C036067,O=C(NOCC(O)CO)c1cc(Br)c(F)c(F)c1Nc1ccc(I)cc1F,train,5,0,1,118236 +pos,POS-C036068,O=C(NOCC1CC1)c1ccc(F)c(F)c1Nc1ccc(I)cc1Cl,train,5,0,1,158620 +pos,POS-C036070,O=C(NOCCO)c1ccc2cncn2c1Nc1ccc(I)cc1F,train,8,0,1,120705 +pos,POS-C036071,O=C(NOC[C@H](O)CO)c1ccc(F)c(F)c1Nc1ccc(I)cc1F,train,8,0,1,120397 +pos,POS-C036076,O=C(NOCc1cccnc1)[C@]12CCC[C@H]1OCC2,train,5,0,1,71615 +pos,POS-C036077,O=C(NOCc1cccnc1)c1cc(=O)[nH]c(C2CC2)n1,train,5,0,1,62025 +pos,POS-C036078,O=C(NS(=O)(=O)C1CCC1)c1cnc(C2CC2)s1,train,5,0,1,15897 +pos,POS-C036079,O=C(NS(=O)(=O)C1CCCCC1)c1cn(CC2CC2)nn1,train,5,0,1,51608 +pos,POS-C036081,O=C(NS(=O)(=O)CC1CCCCO1)C1CCCC1,train,5,0,1,450777 +pos,POS-C036083,O=C(NS(=O)(=O)Cc1cccc2cccnc12)C1CC1,train,5,0,1,61660 +pos,POS-C036085,O=C(NS(=O)(=O)Cc1cccnc1)C1CCC2CC2C1,train,8,0,1,510574 +pos,POS-C036087,O=C(NS(=O)(=O)c1ccc2c(c1)CCO2)C1CCN(C(=O)C2CC2)CC1,train,5,0,1,530899 +pos,POS-C036090,O=C(N[C@@H](C(=O)O)c1ccccc1)c1cc(-c2ccccn2)nc2ccccc12,train,5,0,1,347958 +pos,POS-C036092,O=C(N[C@@H](C1CC1)C(F)(F)F)c1cc(-c2cnn3cc(-c4ccc(F)cc4)cnc23)cs1,train,5,0,1,328254 +pos,POS-C036093,O=C(N[C@@H](COc1ccc2[nH]c(=O)[nH]c2c1)c1ccccc1)c1cccn(Cc2ccc(F)c(F)c2)c1=O,train,8,0,1,397524 +pos,POS-C036094,O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)OCc1ccccc1,train,5,0,1,246523 +pos,POS-C036095,O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)c1cc2ccccc2o1,train,5,0,1,275521 +pos,POS-C036096,O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)c1ccccc1,train,5,0,1,204161 +pos,POS-C036097,O=C(N[C@@H](Cc1ccc(O)cc1)C(=O)O)C1CCC(Cn2cnc3ccccc3c2=O)CC1,train,8,0,1,378290 +pos,POS-C036098,O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCCCC1)N1CCOCC1,train,5,0,1,536414 +pos,POS-C036099,O=C(N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1Cl)c1cccnc1,train,5,0,1,331075 +pos,POS-C036100,O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H](CO)Cc1ccccc1)c1ccccc1,train,8,0,1,377155 +pos,POS-C036101,O=C(N[C@@H](Cc1ccccc1)C(=O)Nc1ccc2c(c1)OCCO2)c1cccnc1,train,8,0,1,350035 +pos,POS-C036102,O=C(N[C@@H](Cc1ccccc1)C(=O)Nc1ccc2c(c1)OCO2)c1cccnc1,train,8,0,1,330598 +pos,POS-C036103,O=C(N[C@@H](Cc1ccccc1)C(=O)O)C1CCC(Cn2c(=O)[nH]c3ccccc3c2=O)CC1,train,5,0,1,378285 +pos,POS-C036104,O=C(N[C@@H](Cc1ccccc1)C(=O)O)C1CCC(Cn2cnc3ccccc3c2=O)CC1,train,8,0,1,378246 +pos,POS-C036107,O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1ccccc1,train,5,0,1,125129 +pos,POS-C036108,O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1cccnc1,train,5,0,1,456551 +pos,POS-C036110,O=C(N[C@@H](Cc1cnc[nH]1)C(=O)O)OCc1ccccc1,train,8,0,1,64272 +pos,POS-C036112,O=C(N[C@@H](c1ccccc1)[C@@H](O)C(=O)O)c1ccccc1,train,5,0,1,125229 +pos,POS-C036113,O=C(N[C@@H](c1ccccc1)[C@H](O)c1ccccc1)[C@@H]1CCCN1,train,8,0,1,258985 +pos,POS-C036115,O=C(N[C@@H]1CC(Cn2cc(Cl)cn2)C[C@H]1O)N1CCC1,train,5,0,1,49915 +pos,POS-C036116,O=C(N[C@@H]1CC(Cn2cccn2)C[C@H]1O)N1CCCc2ccccc21,train,8,0,1,265067 +pos,POS-C036117,O=C(N[C@@H]1CC(Cn2cccn2)C[C@H]1O)c1[nH]ncc1C1CCC1,train,8,0,1,191143 +pos,POS-C036120,O=C(N[C@@H]1CC(Cn2cccn2)C[C@H]1O)c1cccc(-c2ccn[nH]2)c1,train,8,0,1,257160 +pos,POS-C036121,O=C(N[C@@H]1CC(Cn2cccn2)C[C@H]1O)c1ccnc2c1CCC2,train,8,0,1,225226 +pos,POS-C036128,O=C(N[C@@H]1CNCCC[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1,train,8,0,1,398016 +pos,POS-C036131,O=C(N[C@@H]1[C@H]2Cc3ccccc3[C@H]21)C1CC(C2CC2)=NO1,train,5,0,1,171364 +pos,POS-C036132,O=C(N[C@H](C(=O)O)c1ccccc1)c1cc2ccccc2[nH]1,train,5,0,1,159613 +pos,POS-C036133,O=C(N[C@H](CO)C(=O)NCc1ccccc1)OCc1ccccc1,train,5,0,1,217920 +pos,POS-C036134,O=C(N[C@H](CO)Cc1ccccc1)C(c1ccccc1)n1cnnn1,train,5,0,1,215020 +pos,POS-C036135,O=C(N[C@H](CO)Cc1ccccc1)C1CC(=O)N(c2n[nH]c3ccccc23)C1,train,8,0,1,313820 +pos,POS-C036136,O=C(N[C@H](CO)Cc1ccccc1)c1cc(-c2ccccn2)nc2ccccc12,train,5,0,1,363034 +pos,POS-C036137,O=C(N[C@H](CO)Cc1ccccc1)c1cc(-c2ccncc2)nc2ccccc12,train,5,0,1,363029 +pos,POS-C036138,O=C(N[C@H](COC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)Cc1ccccc1)c1ccccc1,train,8,0,1,410345 +pos,POS-C036139,O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1)[C@H]1Cc2ccccc2CN1,train,8,0,1,554804 +pos,POS-C036140,O=C(N[C@H](Cc1ccccc1)C(=O)Nc1ccccn1)C1COc2ccccc2O1,train,8,0,1,350048 +pos,POS-C036142,O=C(N[C@H]1CC=CC[C@H]1C(=O)O)[C@@H]1CC[C@H]2C[C@@H]1CO2,train,5,0,1,109484 +pos,POS-C036145,O=C(N[C@H]1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](Cc2ccc(Cl)cc2)C1)c1ccnc2ccccc12,train,6,0,1,408171 +pos,POS-C036146,O=C(N[C@H]1CCNC1)OCc1ccccc1,train,5,0,1,29252 +pos,POS-C036147,O=C(N[C@H]1CCc2cc(F)cc(F)c2NC1=O)c1n[nH]c(Cc2ccccc2)n1,train,5,0,1,276346 +pos,POS-C036148,O=C(N[C@H]1CN2CCC1CC2)c1c[nH]c2ccsc2c1=O,train,5,0,1,96315 +pos,POS-C036149,O=C(N[C@H]1CN2CCC1CC2)c1cc2cccc(Cl)c2s1,train,6,0,1,129654 +pos,POS-C036150,O=C(N[C@H]1CN2CCC1CC2)c1ccc(Cl)cc1,train,5,0,1,510212 +pos,POS-C036151,O=C(N[C@H]1COC[C@H]1NC(=O)C1CCC=CCC1)C1CCC=CCC1,train,8,0,1,300910 +pos,POS-C036153,O=C(N[C@H]1C[C@@H]1c1cccnc1)C1CCN(C(=O)CCc2ccccc2)CC1,train,8,0,1,492843 +pos,POS-C036154,O=C(N[C@H]1C[C@@H]1c1ccsc1)N1CCC(OC2CCC2)CC1,train,8,0,1,192341 +pos,POS-C036155,O=C(N[C@H]1C[C@@H]2C[C@H]1N(C(=O)NCc1cccc(F)c1)C2)c1cccs1,train,5,0,1,251921 +pos,POS-C036157,O=C(Nc1[nH]ncc1-c1ccccc1)[C@H]1C[C@H]2C=C[C@@H]1CC2,train,8,0,1,213402 +pos,POS-C036158,O=C(Nc1c(C(=O)N2CCCCCC2)cnn1-c1ccccc1)c1cccc(F)c1,train,5,0,1,352147 +pos,POS-C036160,O=C(Nc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1,train,10,0,1,158523 +pos,POS-C036161,O=C(Nc1c(F)cccc1F)C(c1ccccc1)c1ccccc1,train,8,0,1,274480 +pos,POS-C036163,O=C(Nc1c(F)cccc1F)c1cnc2n(c1=O)CCS2,train,5,0,1,54810 +pos,POS-C036165,O=C(Nc1c2c(nn1-c1cccc(Cl)c1)CSC2)c1ccco1,train,5,0,1,117092 +pos,POS-C036166,O=C(Nc1cc(-c2cccc(CN3CCOCC3)c2)ccc1N1CCOCC1)c1c[nH]c(=O)cc1C(F)(F)F,train,6,0,1,398589 +pos,POS-C036168,O=C(Nc1cc(-c2ccccc2)nn1-c1ccccc1)c1ccc([N+](=O)[O-])cc1,train,8,0,1,328420 +pos,POS-C036169,O=C(Nc1cc(-c2ccccc2)on1)C1CCCOC1,train,5,0,1,513348 +pos,POS-C036170,O=C(Nc1cc(-c2ccccn2)no1)c1ccc2c(c1)OCO2,train,8,0,1,116661 +pos,POS-C036171,O=C(Nc1cc(-c2ccccn2)no1)c1ccc2ccccc2n1,train,5,0,1,198509 +pos,POS-C036172,O=C(Nc1cc(-c2ccccn2)no1)c1ccccc1Br,train,8,0,1,80895 +pos,POS-C036173,O=C(Nc1cc(-c2ccccn2)no1)c1nccc2ccccc12,train,5,0,1,198514 +pos,POS-C036174,O=C(Nc1cc(-c2cccs2)on1)N1CCC(O)CC1,train,5,0,1,43596 +pos,POS-C036175,O=C(Nc1cc(-c2ccncc2)[nH]n1)c1ccc(Cn2cccn2)cc1,train,8,0,1,242196 +pos,POS-C036176,O=C(Nc1cc(-c2ccsc2)no1)C1(c2ccccc2)CC1,train,8,0,1,465861 +pos,POS-C036177,O=C(Nc1cc(=O)oc2ccccc12)c1ccc(Cl)cc1Cl,train,5,0,1,155503 +pos,POS-C036179,O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1ccc(Br)cc1-c1nn[nH]n1,train,5,0,1,155474 +pos,POS-C036180,O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(Cl)ccc1OP(=O)(O)O,train,5,0,1,515503 +pos,POS-C036181,O=C(Nc1cc(C(F)(F)F)ccc1N1CCCC1)c1ccco1,train,8,0,1,123090 +pos,POS-C036182,O=C(Nc1cc(C(F)(F)F)ccc1N1CCCCC1)c1ccncc1,train,8,0,1,209328 +pos,POS-C036183,O=C(Nc1cc(C(F)(F)F)ccc1N1CCN(Cc2ccccn2)CC1)c1ccc(-c2ccncc2)o1,train,15,0,1,391114 +pos,POS-C036185,O=C(Nc1cc(C2CC2)[nH]n1)c1ccc(=O)n(-c2ccc(F)cc2)n1,train,5,0,1,465805 +pos,POS-C036186,O=C(Nc1cc(C2CC2)nn1-c1ccccc1)NC(Cn1ccccc1=O)c1ccccc1,train,8,0,1,384683 +pos,POS-C036187,O=C(Nc1cc(C2CCCC2)[nH]n1)C1CC(=O)N(c2ccccc2)C1,train,8,0,1,259929 +pos,POS-C036189,O=C(Nc1cc(C2CCCC2)[nH]n1)c1ccc(OCC(F)F)nc1,train,8,0,1,133844 +pos,POS-C036191,O=C(Nc1cc(Cl)cc(Cl)c1)c1ccc2c(c1)OCCO2,train,5,0,1,82113 +pos,POS-C036193,O=C(Nc1cc(Cl)ccc1C(F)(F)F)c1ccncc1,train,5,0,1,453022 +pos,POS-C036194,O=C(Nc1cc(Cl)ccc1Cl)c1c2c(nn1C1CCS(=O)(=O)C1)CCC2,train,5,0,1,166025 +pos,POS-C036196,O=C(Nc1cc(Cl)ccc1OCC1CCCO1)C1CCCCC1,train,8,0,1,230231 +pos,POS-C036198,O=C(Nc1cc(Cl)ccc1OCC1CCCO1)c1cccs1,train,8,0,1,516693 +pos,POS-C036199,O=C(Nc1cc(Cl)ccc1OCc1ccccc1)C1CC1,train,5,0,1,163647 +pos,POS-C036200,O=C(Nc1cc(Cl)ccc1OCc1ccccc1)c1ccco1,train,5,0,1,199897 +pos,POS-C036201,O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1,train,10,0,1,507986 +pos,POS-C036202,O=C(Nc1cc(F)c(F)cc1C(=O)O)c1ccc(-n2ccnc2)nn1,train,8,0,1,115613 +pos,POS-C036203,O=C(Nc1cc(F)cc(F)c1)C1CCCN(c2ccnc(-c3ccc(F)cc3)n2)C1,train,6,0,1,330159 +pos,POS-C036205,O=C(Nc1cc(F)cc(N2CCOCC2)c1)N1CCC(C2CCCN2)CC1,train,5,0,1,299925 +pos,POS-C036206,O=C(Nc1cc(F)ccc1F)N1CCCC(N2CCCC2)C1,train,8,0,1,463492 +pos,POS-C036208,O=C(Nc1cc(F)ccc1OCC1CC1)N1CCC(C2CCOC2)C1,train,8,0,1,266605 +pos,POS-C036209,O=C(Nc1cc(N2CCCCC2)ncn1)NC1(C(F)(F)F)Oc2ccccc2O1,train,5,0,1,472668 +pos,POS-C036210,O=C(Nc1cc(O)cc(C(=O)O)c1)Nc1ccc2ccccc2c1,train,8,0,1,200413 +pos,POS-C036211,O=C(Nc1cc(Oc2cc(F)c(NC(=O)C3(C(=O)Nc4ccc(F)cc4)CC3)cc2F)ccn1)C1CC1,train,8,0,1,383414 +pos,POS-C036212,O=C(Nc1cc2c(cc1Cl)OCCO2)c1ccccc1F,train,5,0,1,455896 +pos,POS-C036213,O=C(Nc1cc2c(cc1Cl)OCO2)c1coc(C2CCOCC2)n1,train,5,0,1,122578 +pos,POS-C036215,O=C(Nc1cc2cc[nH]c2cn1)c1ccccc1,train,8,0,1,56590 +pos,POS-C036216,O=C(Nc1cc2ccccc2nn1)N1C2CCC1CC(CCF)C2,train,8,0,1,530319 +pos,POS-C036217,O=C(Nc1cc2n(n1)CCC2)c1cccc(NC(=O)C2CCCCC2)c1,train,8,0,1,293134 +pos,POS-C036219,O=C(Nc1cc2nn(-c3ccccc3)nc2cc1Cl)c1cccnc1,train,6,0,1,198341 +pos,POS-C036220,O=C(Nc1ccc(-c2cc3ccccc3o2)cc1)c1ccco1,train,5,0,1,532380 +pos,POS-C036221,O=C(Nc1ccc(-c2ccc(N3CCCC3)nn2)cc1)c1ccc(F)cc1F,train,5,0,1,305006 +pos,POS-C036222,O=C(Nc1ccc(-c2ccccc2)nn1)N1CCC(N2CCCC2)C1,train,5,0,1,262759 +pos,POS-C036223,O=C(Nc1ccc(-c2ccn[nH]2)cc1)c1ccc(Br)cc1,train,8,0,1,116810 +pos,POS-C036224,O=C(Nc1ccc(-c2ccn[nH]2)cc1)c1nccc(C(F)(F)F)n1,train,5,0,1,81129 +pos,POS-C036225,O=C(Nc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1)[C@@H]1CCCN1,train,5,0,1,379140 +pos,POS-C036227,O=C(Nc1ccc(-c2cn3ccsc3n2)cc1)C1CCCCC1,train,5,0,1,214252 +pos,POS-C036228,O=C(Nc1ccc(-c2cnc[nH]2)cc1)C1CCN(c2cnccn2)CC1,train,8,0,1,254381 +pos,POS-C036229,O=C(Nc1ccc(-c2nc3ccccc3o2)c(O)c1)c1ccco1,train,6,0,1,198433 +pos,POS-C036230,O=C(Nc1ccc(-c2nc3ccccc3s2)c(O)c1)c1cccnc1,train,5,0,1,532365 +pos,POS-C036232,O=C(Nc1ccc(-c2nc3ccncc3[nH]2)cc1)c1cc(Cl)cs1,train,6,0,1,156046 +pos,POS-C036233,O=C(Nc1ccc(-c2nc3ccncc3[nH]2)cc1)c1csc(Cl)c1,train,6,0,1,156052 +pos,POS-C036236,O=C(Nc1ccc(-c2noc(C(F)F)n2)cc1)N1CCCCO1,train,5,0,1,60760 +pos,POS-C036237,O=C(Nc1ccc(-n2ccc(=O)[nH]2)cc1)N1CCCCCC1,train,8,0,1,519220 +pos,POS-C036238,O=C(Nc1ccc(-n2ccnc2)cc1)c1ccc(-n2cnnc2)cc1,train,8,0,1,200970 +pos,POS-C036239,O=C(Nc1ccc(-n2cnnn2)cc1)N1CCCC(OCC(F)(F)F)C1,train,5,0,1,95615 +pos,POS-C036241,O=C(Nc1ccc(-n2nc(C(F)(F)F)cc2OC(F)F)cc1)c1ccncc1F,train,4,0,1,155710 +pos,POS-C036242,O=C(Nc1ccc(-n2nccn2)nc1)N1CCC(c2cccnc2)CC1,train,8,0,1,529836 +pos,POS-C036243,O=C(Nc1ccc(=O)n(Cc2cccc(F)c2)c1)C1CCCOC1,train,5,0,1,473614 +pos,POS-C036244,O=C(Nc1ccc(=O)n(Cc2ccccc2Cl)c1)C1CCS(=O)(=O)C1,train,5,0,1,522906 +pos,POS-C036245,O=C(Nc1ccc(Br)c2cccnc12)c1cccs1,train,5,0,1,80395 +pos,POS-C036246,O=C(Nc1ccc(Br)cc1)C1CCCN(c2ncc(-c3cccc(F)c3)cn2)C1,train,5,0,1,544732 +pos,POS-C036247,O=C(Nc1ccc(Br)cc1)c1cc2c(s1)CCCC2,train,5,0,1,86721 +pos,POS-C036248,O=C(Nc1ccc(Br)cn1)c1ccc2c(c1)OCCO2,train,8,0,1,508800 +pos,POS-C036249,O=C(Nc1ccc(Br)cn1)c1ccc2ccccc2c1,train,5,0,1,116166 +pos,POS-C036253,O=C(Nc1ccc(C(=O)N2CCCCCC2)cc1)N1CCC(OCCO)CC1,train,8,0,1,326414 +pos,POS-C036255,O=C(Nc1ccc(C(=O)N2CCOCC2)cc1)c1cccs1,train,5,0,1,127360 +pos,POS-C036257,O=C(Nc1ccc(C(=O)OCC2CCCN3CCCCC23)cc1)c1ccccc1,train,8,0,1,368772 +pos,POS-C036258,O=C(Nc1ccc(C(F)(F)F)cc1)N1CCN(c2ccc(-c3ccco3)nn2)CC1,train,8,0,1,277525 +pos,POS-C036260,O=C(Nc1ccc(C(F)(F)F)cc1)c1cn2c(n1)CCCC2,train,8,0,1,87446 +pos,POS-C036261,O=C(Nc1ccc(C(F)(F)F)cn1)N1CCN(c2ncccc2C(F)(F)F)CC1,train,5,0,1,161841 +pos,POS-C036262,O=C(Nc1ccc(C(F)(F)F)nc1)N1CCS(=O)(=O)CC1,train,5,0,1,504253 +pos,POS-C036263,O=C(Nc1ccc(C(F)(F)F)nc1)NC1(CO)CCCC1,train,8,0,1,45112 +pos,POS-C036264,O=C(Nc1ccc(C(F)(F)F)nc1)c1coc(C2CCOCC2)n1,train,8,0,1,456515 +pos,POS-C036265,O=C(Nc1ccc(C2=NCCN2)cc1)c1ccc(C(=O)Nc2ccc(C3=NCCN3)cc2)c(Cl)c1,train,3,0,1,383760 +pos,POS-C036268,O=C(Nc1ccc(CC(=O)N2CCOCC2)cc1)c1ccc(F)cc1Cl,train,5,0,1,244784 +pos,POS-C036269,O=C(Nc1ccc(CN2CCCC2=O)cc1)C1CC(=O)N(c2ccccc2F)C1,train,8,0,1,333673 +pos,POS-C036270,O=C(Nc1ccc(CN2CCCCC2)cc1)c1cccnc1Cl,train,8,0,1,529969 +pos,POS-C036272,O=C(Nc1ccc(CN2CCOCC2)cc1)c1cccc2c(Br)cccc12,train,4,0,1,544927 +pos,POS-C036273,O=C(Nc1ccc(CNC(=O)c2ccccc2OCC2CC2)cc1)c1ccncc1,train,8,0,1,364619 +pos,POS-C036276,O=C(Nc1ccc(Cl)c(-c2nc3ccccc3[nH]2)c1)c1ccco1,train,5,0,1,198318 +pos,POS-C036278,O=C(Nc1ccc(Cl)c(C(=O)O)c1)c1ccc(OCc2ccccc2)cc1,train,8,0,1,303372 +pos,POS-C036279,O=C(Nc1ccc(Cl)c(C(=O)O)c1)c1ccc2c(c1)OCO2,train,5,0,1,81067 +pos,POS-C036280,O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)NC1CCCCC1,train,8,0,1,65194 +pos,POS-C036281,O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1ccc(O)cc1F,train,5,0,1,80548 +pos,POS-C036282,O=C(Nc1ccc(Cl)c(Cl)c1)C1CCC(N2C(=O)C3C4CCC(C4)C3C2=O)CC1,train,5,0,1,490234 +pos,POS-C036284,O=C(Nc1ccc(Cl)c(F)c1)c1cc2c(nn1)CCCC2,train,5,0,1,85143 +pos,POS-C036288,O=C(Nc1ccc(Cl)cc1)C1CCCN(C(=O)c2cccc(-c3ccco3)c2)C1,train,5,0,1,349591 +pos,POS-C036290,O=C(Nc1ccc(Cl)cc1)N1CCC(Oc2ccncn2)C1,train,5,0,1,89545 +pos,POS-C036291,O=C(Nc1ccc(Cl)cc1)N1CCC(c2ccccc2)C1,train,8,0,1,467401 +pos,POS-C036293,O=C(Nc1ccc(Cl)cc1)NC1(C(=O)O)CC1,train,5,0,1,11240 +pos,POS-C036294,O=C(Nc1ccc(Cl)cc1)NC1CCCc2ccccc21,train,8,0,1,467375 +pos,POS-C036295,O=C(Nc1ccc(Cl)cc1)Nc1ccc(Cl)c(Cl)c1,train,5,0,1,54682 +pos,POS-C036296,O=C(Nc1ccc(Cl)cc1)Nc1ccc(N2CCCC2=O)cc1,train,5,0,1,163406 +pos,POS-C036297,O=C(Nc1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1,train,2,0,1,239842 +pos,POS-C036302,O=C(Nc1ccc(Cl)cc1)c1cnn2c1NCCC2C(F)(F)F,train,5,0,1,453428 +pos,POS-C036303,O=C(Nc1ccc(Cl)cc1C(=O)NCc1ccco1)c1ccco1,train,5,0,1,157422 +pos,POS-C036304,O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccc(Br)cn1)c1ccco1,train,8,0,1,521468 +pos,POS-C036305,O=C(Nc1ccc(Cl)cc1CN1C(=O)c2ccccc2C1=O)c1ccccc1O,train,8,0,1,328027 +pos,POS-C036308,O=C(Nc1ccc(Cl)cn1)C(Cc1ccccc1)n1cccc1,train,8,0,1,203114 +pos,POS-C036309,O=C(Nc1ccc(Cl)cn1)c1cc(=O)c2ccccc2o1,train,5,0,1,115575 +pos,POS-C036310,O=C(Nc1ccc(Cl)cn1)c1ccc2c3c(cccc13)CC2,train,8,0,1,198756 +pos,POS-C036312,O=C(Nc1ccc(Cl)nc1)c1ccc(F)c(F)c1,train,10,0,1,450832 +pos,POS-C036315,O=C(Nc1ccc(F)c(C(F)(F)F)c1)Nc1nnc(-c2ccncc2)s1,train,8,0,1,115659 +pos,POS-C036317,O=C(Nc1ccc(F)c(F)c1)c1ccc2nnc(C3CC3)n2n1,train,8,0,1,455927 +pos,POS-C036319,O=C(Nc1ccc(F)c(NC(=O)C2CCCCC2)c1)C1CCN(c2ccc3nnnn3n2)CC1,train,8,0,1,356814 +pos,POS-C036320,O=C(Nc1ccc(F)cc1)N1CCC(Oc2ccccn2)C1,train,5,0,1,126507 +pos,POS-C036321,O=C(Nc1ccc(F)cc1)N1CCC(c2nnc(-c3ccco3)s2)CC1,train,5,0,1,472455 +pos,POS-C036322,O=C(Nc1ccc(F)cc1)NC1CCN(C(=O)N2CCc3ccccc32)C1,train,5,0,1,284580 +pos,POS-C036323,O=C(Nc1ccc(F)cc1)c1cnc(SCc2cc(OC(F)(F)F)ccc2B(O)O)nc1,train,5,0,1,239076 +pos,POS-C036324,O=C(Nc1ccc(F)cc1F)C(NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1,train,8,0,1,347548 +pos,POS-C036328,O=C(Nc1ccc(F)nc1)N1CC2CCCC(C2)C1,train,8,0,1,71222 +pos,POS-C036329,O=C(Nc1ccc(I)cc1)N1CCC(n2c(=O)[nH]c3c(Br)cccc32)CC1,train,8,0,1,244620 +pos,POS-C036330,O=C(Nc1ccc(I)cc1F)NC1CC1,train,4,0,1,180 +pos,POS-C036333,O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(Cl)c(Cl)c1,train,4,0,1,158578 +pos,POS-C036334,O=C(Nc1ccc(N2CCCCC2)nc1)N1CCOCC(F)(F)C1,train,5,0,1,147895 +pos,POS-C036335,O=C(Nc1ccc(N2CCCCC2=O)cc1)Oc1ccccc1,train,5,0,1,210411 +pos,POS-C036336,O=C(Nc1ccc(N2CCCCS2(=O)=O)cc1)c1ccc(-c2ccccc2)cc1,train,5,0,1,351007 +pos,POS-C036337,O=C(Nc1ccc(N2CCCCS2(=O)=O)cc1)c1ccccc1C(F)(F)F,train,5,0,1,528638 +pos,POS-C036338,O=C(Nc1ccc(N2CCCCS2(=O)=O)cc1)c1ccco1,train,5,0,1,93823 +pos,POS-C036339,O=C(Nc1ccc(N2CCN(C3CCCC3)C2=O)nc1)c1cc(F)cc(F)c1,train,8,0,1,281665 +pos,POS-C036342,O=C(Nc1ccc(NC(=O)C2CCCCC2)cc1)C1CCCCC1,train,5,0,1,540553 +pos,POS-C036343,O=C(Nc1ccc(NC(=O)c2cccnc2)cc1)c1ccccc1,train,8,0,1,240318 +pos,POS-C036344,O=C(Nc1ccc(NC(=O)c2ccco2)c(Cl)c1)c1cccnc1,train,8,0,1,156518 +pos,POS-C036345,O=C(Nc1ccc(NC(=O)c2cccs2)cc1)c1ccco1,train,8,0,1,117564 +pos,POS-C036347,O=C(Nc1ccc(NCc2ccc(Cl)cc2)cc1)c1ccco1,train,8,0,1,527465 +pos,POS-C036348,O=C(Nc1ccc(Nc2ccccc2)cc1)NC1CCCCC1,train,8,0,1,261772 +pos,POS-C036349,O=C(Nc1ccc(Nc2ncccn2)cc1)c1cn[nH]c1-c1ccco1,train,8,0,1,200994 +pos,POS-C036350,O=C(Nc1ccc(O)c(C(=O)O)c1)c1cccc(NC(=O)c2ccco2)c1,train,8,0,1,239525 +pos,POS-C036353,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2ccn[nH]2)c1,train,24,0,1,537487 +pos,POS-C036354,O=C(Nc1ccc(OC(F)F)cc1)C1CCCC1,train,5,0,1,43051 +pos,POS-C036356,O=C(Nc1ccc(OC(F)F)cc1)c1cc2c(nn1)CCC2,train,8,0,1,85447 +pos,POS-C036358,O=C(Nc1ccc(OC2CCCC2)nc1)N1CCC(N2CCCC2)C1,train,5,0,1,536722 +pos,POS-C036359,O=C(Nc1ccc(OCC2CCCO2)cc1)NC1CCCCC1,train,8,0,1,477187 +pos,POS-C036360,O=C(Nc1ccc(OCC2CCCO2)cc1)c1cccc(C(F)(F)F)c1,train,8,0,1,245441 +pos,POS-C036365,O=C(Nc1ccc(Oc2ccccc2)cc1)c1cccc([N+](=O)[O-])c1C(=O)O,train,5,0,1,274126 +pos,POS-C036366,O=C(Nc1ccc(Oc2cnccn2)cc1)C1CCCC1,train,8,0,1,130842 +pos,POS-C036367,O=C(Nc1ccc(S(=O)(=O)F)cc1)c1ccncc1,train,7,0,1,35247 +pos,POS-C036368,O=C(Nc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)C(c1ccccc1)c1ccccc1,train,8,0,1,398042 +pos,POS-C036369,O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)C1CC1,train,5,0,1,127365 +pos,POS-C036370,O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)C(c1ccccc1)c1ccccc1,train,18,0,1,348627 +pos,POS-C036371,O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)C1CC1,train,8,0,1,40508 +pos,POS-C036372,O=C(Nc1ccc(SC(F)F)cc1)c1cc2n(n1)CCCC2O,train,5,0,1,89651 +pos,POS-C036373,O=C(Nc1ccc(SCCCC(=O)N2CCC(Cc3ccccc3)CC2)nn1)C1CC1,train,5,0,1,370297 +pos,POS-C036374,O=C(Nc1ccc(SCCCC(=O)N2CCN(c3ccccc3F)CC2)nn1)C1CC1,train,5,0,1,340673 +pos,POS-C036375,O=C(Nc1ccc(SCCN2CCCC2)nn1)c1cccc(F)c1,train,8,0,1,175093 +pos,POS-C036376,O=C(Nc1ccc(SCc2ccc(F)cc2)nn1)C1CC1,train,5,0,1,87738 +pos,POS-C036378,O=C(Nc1ccc2[nH]c(=O)[nH]c2c1)c1ccc(Br)o1,train,5,0,1,34494 +pos,POS-C036379,O=C(Nc1ccc2[nH]c(=O)[nH]c2c1)c1ccncc1Cl,train,5,0,1,54784 +pos,POS-C036380,O=C(Nc1ccc2[nH]ccc2c1)c1ccccc1,train,8,0,1,83912 +pos,POS-C036381,O=C(Nc1ccc2[nH]nc(-c3ccc4[nH]ccc4c3)c2c1)c1c(Cl)cccc1Cl,train,5,0,1,327945 +pos,POS-C036385,O=C(Nc1ccc2c(=O)c3cccc(Cl)c3oc2c1)c1cccc(F)c1,train,5,0,1,273469 +pos,POS-C036386,O=C(Nc1ccc2c(=O)c3ccccc3oc2c1)c1cccs1,train,4,0,1,198211 +pos,POS-C036387,O=C(Nc1ccc2c(O)cc(S(=O)(=O)O)cc2c1)Nc1ccc2c(O)cc(S(=O)(=O)O)cc2c1,train,9,0,1,303718 +pos,POS-C036389,O=C(Nc1ccc2c(c1)C(=O)NCC2)c1ccc(CN2CCCC2=O)cc1,train,8,0,1,311194 +pos,POS-C036390,O=C(Nc1ccc2c(c1)C(=O)NCCO2)c1cccc(Cl)c1,train,8,0,1,461179 +pos,POS-C036391,O=C(Nc1ccc2c(c1)CCC(=O)N2Cc1ccccc1)C1CCCCC1,train,8,0,1,355803 +pos,POS-C036392,O=C(Nc1ccc2c(c1)CCC2)c1ccc(Br)o1,train,5,0,1,57035 +pos,POS-C036396,O=C(Nc1ccc2c(c1)CN(C(=O)C1CC1)CC2)c1cccs1,train,5,0,1,210034 +pos,POS-C036397,O=C(Nc1ccc2c(c1)CN(C(=O)c1ccccc1)CC2)NC1CCCCC1,train,5,0,1,492877 +pos,POS-C036399,O=C(Nc1ccc2c(c1)CN(C(=O)c1ccco1)CC2)c1ccc(OC(F)(F)F)cc1,train,8,0,1,488968 +pos,POS-C036403,O=C(Nc1ccc2c(c1)N(C(=O)C1CCCO1)CC2)C1CC1,train,13,0,2,179827 +pos,POS-C036404,O=C(Nc1ccc2c(c1)N(C(=O)c1ccco1)CCC2)c1ccc2c(c1)OCO2,train,8,0,1,329420 +pos,POS-C036405,O=C(Nc1ccc2c(c1)N(C(=O)c1ccco1)CCC2)c1ccccc1Br,train,5,0,1,303862 +pos,POS-C036408,O=C(Nc1ccc2c(c1)OCCCO2)Nc1cn[nH]c1-c1nccs1,train,5,0,1,124830 +pos,POS-C036411,O=C(Nc1ccc2c(c1)OCCO2)c1cc2c(nn1)CCOC2,train,5,0,1,124431 +pos,POS-C036412,O=C(Nc1ccc2c(c1)OCCO2)c1ccc(CNS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1,train,8,0,1,546792 +pos,POS-C036413,O=C(Nc1ccc2c(c1)OCCO2)c1cccc2c(Cl)cccc12,train,5,0,1,239204 +pos,POS-C036416,O=C(Nc1ccc2c(c1)OCO2)C1(c2ccccc2)CCOCC1,train,5,0,1,250963 +pos,POS-C036418,O=C(Nc1ccc2c(c1)OCO2)N1CC(n2cc(C3CC3)nn2)C1,train,8,0,1,132029 +pos,POS-C036421,O=C(Nc1ccc2c(c1)OCO2)Nc1ccc2nc3n(c(=O)c2c1)CCCC3,train,8,0,1,278410 +pos,POS-C036422,O=C(Nc1ccc2c(c1)OCO2)c1cc(-c2ccccc2)on1,train,5,0,1,156951 +pos,POS-C036423,O=C(Nc1ccc2c(c1)OCO2)c1cc(N2CCOCC2)ncn1,train,5,0,1,128515 +pos,POS-C036424,O=C(Nc1ccc2c(n1)CCC2)N1CC(O)CC1c1ccc(F)c(F)c1,train,8,0,1,248533 +pos,POS-C036425,O=C(Nc1ccc2c(n1)CCC2)NC(c1ccccn1)C1CC1,train,8,0,1,218308 +pos,POS-C036426,O=C(Nc1ccc2c3c(cccc13)CC2)c1cc2ccccc2o1,train,8,0,1,303094 +pos,POS-C036427,O=C(Nc1ccc2c3c(cccc13)CC2)c1cccnc1Cl,train,5,0,1,198769 +pos,POS-C036429,O=C(Nc1ccc2cn[nH]c2c1)c1cnn2cccnc12,train,5,0,1,55778 +pos,POS-C036431,O=C(Nc1ccc2nc(-c3cccc(F)c3)[nH]c2c1)C1CCN(c2ccc3nncn3n2)CC1,train,8,0,1,493560 +pos,POS-C036433,O=C(Nc1ccc2nc(-c3ccco3)[nH]c2c1)c1cccn2ccnc12,train,8,0,1,239002 +pos,POS-C036435,O=C(Nc1ccc2ncccc2c1)C(=O)c1cn(Cc2ccc(Cl)cc2)c2ccccc12,train,5,0,1,495510 +pos,POS-C036436,O=C(Nc1ccc2ncccc2c1)Nc1ccc2ncccc2c1,train,12,0,2,239547 +pos,POS-C036438,O=C(Nc1ccc2ncsc2c1)C1COc2ccccc2O1,train,5,0,1,117572 +pos,POS-C036440,O=C(Nc1ccc2nn(-c3ccccc3)nc2c1)c1cccs1,train,5,0,1,157058 +pos,POS-C036441,O=C(Nc1cccc(-c2ccc(N3CCOCC3)nn2)c1)c1cccc(C(F)(F)F)c1,train,5,0,1,330190 +pos,POS-C036442,O=C(Nc1cccc(-c2ccc3c(c2)OCCO3)n1)c1cnccn1,train,8,0,1,200727 +pos,POS-C036443,O=C(Nc1cccc(-c2ccc3nnc(-c4ccncc4)n3n2)c1)c1c(F)cccc1F,train,5,0,1,491465 +pos,POS-C036445,O=C(Nc1cccc(-c2ccn[nH]2)c1)c1ccc(N2CCCC2)nc1,train,8,0,1,250037 +pos,POS-C036446,O=C(Nc1cccc(-c2ccn[nH]2)c1)c1n[nH]c2c1CCC2,train,8,0,1,124672 +pos,POS-C036449,O=C(Nc1cccc(-c2nc(-c3cccnc3)no2)c1)c1ccc(F)cc1,train,7,0,1,273765 +pos,POS-C036450,O=C(Nc1cccc(-c2nc3ncccc3o2)c1)c1ccco1,train,6,0,1,156195 +pos,POS-C036452,O=C(Nc1cccc(-c2noc(C3CCCO3)n2)c1)C1CC1,train,5,0,1,130961 +pos,POS-C036453,O=C(Nc1cccc(Br)c1)N1CCN(Cc2nc3cccnc3n2-c2ccccc2)CC1,train,5,0,1,364257 +pos,POS-C036454,O=C(Nc1cccc(Br)c1)c1ccc(-n2ccnc2)nn1,train,8,0,1,55097 +pos,POS-C036455,O=C(Nc1cccc(Br)c1)c1ccc2c(c1)OCO2,train,5,0,1,55126 +pos,POS-C036456,O=C(Nc1cccc(C(=O)N2CCC(c3c[nH]c4ncccc34)CC2)c1)C1Cc2ccccc2O1,train,8,0,1,398086 +pos,POS-C036458,O=C(Nc1cccc(C(=O)N2CCCCC2)c1)NC1CCCCC1,train,8,0,1,270205 +pos,POS-C036462,O=C(Nc1cccc(C(=O)NC2CCCCC2)c1)c1cccnc1,train,8,0,1,256009 +pos,POS-C036463,O=C(Nc1cccc(C(=O)O)c1)NC1CC1,train,5,0,1,13324 +pos,POS-C036465,O=C(Nc1cccc(C(F)(F)F)c1)Nc1cccn2ncnc12,train,8,0,1,55399 +pos,POS-C036466,O=C(Nc1cccc(C(F)(F)F)c1)OCCc1ccccn1,train,18,0,1,85629 +pos,POS-C036467,O=C(Nc1cccc(C(F)(F)F)c1)c1cccc2cc(Oc3cc(CO)ncn3)ccc12,train,8,0,1,347615 +pos,POS-C036468,O=C(Nc1cccc(C2OCCCO2)c1)C1(c2ccccc2)CC1,train,8,0,1,285722 +pos,POS-C036469,O=C(Nc1cccc(CCc2ccccn2)c1)NC1CCCCC1,train,8,0,1,294653 +pos,POS-C036470,O=C(Nc1cccc(Cc2nn[nH]n2)c1)C1CCCC(F)(F)C1,train,5,0,1,95523 +pos,POS-C036472,O=C(Nc1cccc(Cl)c1)N1CC(n2cnc3ccccc32)C1,train,8,0,1,161401 +pos,POS-C036473,O=C(Nc1cccc(Cl)c1)N1CCC(c2ccsc2)C1,train,5,0,1,89395 +pos,POS-C036474,O=C(Nc1cccc(Cl)c1)NC1(c2nn[nH]n2)CCC1,train,5,0,1,25128 +pos,POS-C036476,O=C(Nc1cccc(Cl)c1)Nc1ncc(CCNc2ncnc3ccsc23)s1,train,8,0,1,201594 +pos,POS-C036477,O=C(Nc1cccc(Cl)c1)c1ccccn1,train,8,0,1,34989 +pos,POS-C036478,O=C(Nc1cccc(Cl)c1)c1ccnn1C1CCOCC1,train,5,0,1,92060 +pos,POS-C036481,O=C(Nc1cccc(Cn2cccn2)c1)N1C2CCC1COC2,train,8,0,1,180863 +pos,POS-C036482,O=C(Nc1cccc(Cn2cccnc2=O)c1)C1CCCC(F)(F)C1,train,8,0,1,212795 +pos,POS-C036483,O=C(Nc1cccc(Cn2ccnc2)c1)N1C2CCC1CC2,train,8,0,1,180715 +pos,POS-C036486,O=C(Nc1cccc(Cn2nc3ccccn3c2=O)c1)c1ccc2cncn2c1,train,8,0,1,303813 +pos,POS-C036487,O=C(Nc1cccc(F)c1)C1CCN(C(=O)Cn2c(=O)[nH]c3ccccc32)CC1,train,5,0,1,310724 +pos,POS-C036488,O=C(Nc1cccc(F)c1)N1CCC(C(O)C(F)(F)F)CC1,train,5,0,1,65954 +pos,POS-C036489,O=C(Nc1cccc(F)c1)NC1CCCN(c2ccccc2)C1=O,train,5,0,1,209507 +pos,POS-C036491,O=C(Nc1cccc(N2CCCCC2=O)c1)Nc1ccccc1Cl,train,13,0,2,208798 +pos,POS-C036492,O=C(Nc1cccc(N2CCCCC2=O)c1)c1ccc(Br)o1,train,5,0,1,122357 +pos,POS-C036493,O=C(Nc1cccc(N2CCCS2(=O)=O)c1)c1ccc(Br)o1,train,5,0,1,58609 +pos,POS-C036494,O=C(Nc1cccc(NC(=O)C2C3CC4OC(=O)C2C4C3)c1)c1ccccc1,train,5,0,1,331696 +pos,POS-C036495,O=C(Nc1cccc(NC(=O)c2ccc3c(c2)OCO3)n1)c1ccc2c(c1)OCO2,train,8,0,1,303013 +pos,POS-C036496,O=C(Nc1cccc(NC(=O)c2ccccc2)n1)c1ccccc1,train,8,0,1,240290 +pos,POS-C036497,O=C(Nc1cccc(NC(=O)c2cccs2)n1)c1cccs1,train,8,0,1,455943 +pos,POS-C036499,O=C(Nc1cccc(Nc2cc(Nc3cccc(C(F)(F)F)c3)ncn2)c1)C1CC1,train,5,0,1,305117 +pos,POS-C036500,O=C(Nc1cccc(Nc2nccc(Nc3cccc(C(F)(F)F)c3)n2)c1)C1CC1,train,6,0,1,305122 +pos,POS-C036501,O=C(Nc1cccc(OC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)c1)c1ccco1,train,5,0,1,349643 +pos,POS-C036503,O=C(Nc1cccc(OC(F)F)c1)c1ccc2nccn2n1,train,8,0,1,55341 +pos,POS-C036504,O=C(Nc1cccc(OC(F)F)c1)c1ncnc2c1CCCC2,train,8,0,1,461779 +pos,POS-C036506,O=C(Nc1cccc(OCc2cn3ccccc3n2)c1)C1CCCC1,train,9,0,1,284822 +pos,POS-C036507,O=C(Nc1cccc(OCc2cscn2)c1)C1CCCC1,train,5,0,1,134578 +pos,POS-C036508,O=C(Nc1cccc([N+](=O)[O-])c1)c1cccc(S(=O)(=O)N2CCCCCC2)c1,train,5,0,1,256588 +pos,POS-C036509,O=C(Nc1cccc2c(=O)cc(-c3nn[nH]n3)oc12)c1ccc(OCCCCc2ccccc2)cc1,train,26,0,1,391052 +pos,POS-C036511,O=C(Nc1cccc2c1OCCO2)NC1[C@H]2CNC[C@@H]12,train,5,0,1,68958 +pos,POS-C036512,O=C(Nc1cccc2ccccc12)NC1CCNC1,train,8,0,1,458273 +pos,POS-C036513,O=C(Nc1cccc2cccnc12)c1ccc(Br)o1,train,8,0,1,80368 +pos,POS-C036514,O=C(Nc1cccc2cccnc12)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3C2)cc1,train,5,0,1,373448 +pos,POS-C036516,O=C(Nc1cccc2cccnc12)c1cnn2c1CCCC2,train,8,0,1,165034 +pos,POS-C036517,O=C(Nc1cccc2ncccc12)c1ccc(-n2cccn2)nc1,train,7,0,1,527203 +pos,POS-C036522,O=C(Nc1cccc2ncccc12)c1ncnc2c1CCCC2,train,8,0,1,528078 +pos,POS-C036523,O=C(Nc1cccc2nsnc12)C1CCN(S(=O)(=O)N2CCOCC2)CC1,train,5,0,1,146887 +pos,POS-C036525,O=C(Nc1ccccc1)C12CC1/C(=N\O)c1ccccc1O2,train,8,0,1,159600 +pos,POS-C036528,O=C(Nc1ccccc1)N1CCC(Nc2nc(-c3cccnc3)nc3c2CCC3)C1,train,8,0,1,354008 +pos,POS-C036530,O=C(Nc1ccccc1)N1CCN(C(=O)Nc2ccccc2)CC1,train,5,0,1,218728 +pos,POS-C036531,O=C(Nc1ccccc1)N1CCN(c2cccc3[nH]ccc23)CC1,train,5,0,1,253610 +pos,POS-C036539,O=C(Nc1ccccc1)Nc1ccnc(Cl)c1,train,8,0,1,21625 +pos,POS-C036540,O=C(Nc1ccccc1)Nc1cnn(CC2CCOCC2)c1,train,8,0,1,519656 +pos,POS-C036541,O=C(Nc1ccccc1)OCC1CN(c2ccccc2)C(=O)O1,train,5,0,1,466807 +pos,POS-C036542,O=C(Nc1ccccc1)c1ccc(-c2nc3ccccc3o2)cc1,train,5,0,1,537111 +pos,POS-C036544,O=C(Nc1ccccc1)c1ccc(COc2ccccc2)cc1,train,5,0,1,276942 +pos,POS-C036546,O=C(Nc1ccccc1)c1ccc(NC(=O)c2cc(F)ccc2F)cc1,train,5,0,1,274000 +pos,POS-C036547,O=C(Nc1ccccc1)c1ccc(NC(=O)c2cccs2)cc1,train,5,0,1,200272 +pos,POS-C036548,O=C(Nc1ccccc1)c1ccc(Nc2nnc(-c3ccc(O)cc3)c3ccccc23)cc1,train,18,0,1,390656 +pos,POS-C036549,O=C(Nc1ccccc1)c1ccc2noc(-c3ccccc3)c2c1,train,5,0,1,537095 +pos,POS-C036550,O=C(Nc1ccccc1)c1cccc(C(=O)Nc2ccc3nncn3c2)c1,train,8,0,1,274945 +pos,POS-C036552,O=C(Nc1ccccc1)c1cn[nH]c1-c1ccccn1,train,8,0,1,84290 +pos,POS-C036554,O=C(Nc1ccccc1-c1ccccc1)c1c(O)c2cccc3c2n(c1=O)CCC3,train,5,0,1,373644 +pos,POS-C036555,O=C(Nc1ccccc1-c1cn2c(CN3CCNCC3)csc2n1)c1cnc2ccccc2n1,train,13,0,1,375259 +pos,POS-C036559,O=C(Nc1ccccc1-c1nc2ccccc2s1)c1ccco1,train,8,0,1,527104 +pos,POS-C036560,O=C(Nc1ccccc1-c1nc2ccccc2s1)c1ccnc(F)c1,train,5,0,1,238763 +pos,POS-C036561,O=C(Nc1ccccc1-c1nn[nH]n1)C1CCC(C2CC2)CC1,train,5,0,1,184262 +pos,POS-C036562,O=C(Nc1ccccc1Br)C1CC(=O)N(c2ccc3c4c(cccc24)CC3)C1,train,8,0,1,348314 +pos,POS-C036563,O=C(Nc1ccccc1Br)N[C@@H]1CCN(c2ccc(C(F)(F)F)cn2)C1,train,5,0,1,163111 +pos,POS-C036566,O=C(Nc1ccccc1Br)c1ncnc2c1CCCC2,train,5,0,1,86565 +pos,POS-C036567,O=C(Nc1ccccc1C(=O)N1CCCCC1)c1cccs1,train,5,0,1,523698 +pos,POS-C036568,O=C(Nc1ccccc1C(=O)N1CCCCCC1)c1ccncc1,train,8,0,1,256080 +pos,POS-C036569,O=C(Nc1ccccc1C(=O)N1CCOCC1)C1CCCO1,train,5,0,1,142866 +pos,POS-C036570,O=C(Nc1ccccc1C(=O)N1CCOCC1)c1ccc(CSc2ccccc2)cc1,train,5,0,1,375653 +pos,POS-C036571,O=C(Nc1ccccc1C(=O)NC1CCCCC1)c1ccncc1,train,5,0,1,256088 +pos,POS-C036573,O=C(Nc1ccccc1C(=O)NCCCN1CCOCC1)c1cc2ccccc2o1,train,8,0,1,354972 +pos,POS-C036574,O=C(Nc1ccccc1C(=O)NCc1ccco1)c1cccs1,train,5,0,1,159746 +pos,POS-C036575,O=C(Nc1ccccc1C(=O)Nc1ccccn1)c1cccnc1,train,5,0,1,200624 +pos,POS-C036576,O=C(Nc1ccccc1C(=O)Nc1ccncc1)c1ccco1,train,8,0,1,521786 +pos,POS-C036577,O=C(Nc1ccccc1C(=O)O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl,train,5,0,1,284124 +pos,POS-C036578,O=C(Nc1ccccc1C(=O)O)c1ccco1,train,5,0,1,506622 +pos,POS-C036579,O=C(Nc1ccccc1C(F)(F)F)C1CN(C(=O)c2cccs2)C1,train,5,0,1,119000 +pos,POS-C036580,O=C(Nc1ccccc1C(F)(F)F)N1CCc2nc[nH]c2C1,train,8,0,1,509320 +pos,POS-C036581,O=C(Nc1ccccc1C(F)(F)F)N1CCn2cncc2C1,train,5,0,1,509291 +pos,POS-C036582,O=C(Nc1ccccc1C(F)(F)F)c1c2c(nn1C1CCS(=O)(=O)C1)CCC2,train,8,0,1,209403 +pos,POS-C036584,O=C(Nc1ccccc1Cc1ccccc1)C1CCNCC1,train,5,0,1,258734 +pos,POS-C036585,O=C(Nc1ccccc1Cl)C(c1ccccc1)n1cccc1,train,8,0,1,527383 +pos,POS-C036586,O=C(Nc1ccccc1Cl)N(CCc1cccs1)C1CC1,train,8,0,1,129689 +pos,POS-C036587,O=C(Nc1ccccc1Cl)N1CC(Oc2ccncc2)C1,train,5,0,1,512723 +pos,POS-C036588,O=C(Nc1ccccc1Cl)N1CCC(Oc2nccs2)C1,train,5,0,1,453823 +pos,POS-C036589,O=C(Nc1ccccc1Cl)N1CCC(c2cc(=O)[nH]c(=O)[nH]2)C1,train,5,0,1,512915 +pos,POS-C036590,O=C(Nc1ccccc1Cl)N1CCC(c2ccc3c(c2)OCO3)C1,train,8,0,1,205706 +pos,POS-C036591,O=C(Nc1ccccc1Cl)N1CCC2CN(c3ccccn3)CC21,train,8,0,1,212656 +pos,POS-C036592,O=C(Nc1ccccc1Cl)N1CCN(c2cnn3cnnc3c2)CC1,train,5,0,1,462091 +pos,POS-C036593,O=C(Nc1ccccc1Cl)N1CCn2cnnc2C1,train,8,0,1,23516 +pos,POS-C036594,O=C(Nc1ccccc1Cl)c1ccc(Nc2nc(Cl)ncc2F)cc1,train,5,0,1,155901 +pos,POS-C036595,O=C(Nc1ccccc1F)N1CC(N2CC3CCCC3C2)C1,train,8,0,1,186218 +pos,POS-C036597,O=C(Nc1ccccc1F)NC1N=C(c2ccccc2)c2ccccc2NC1=O,train,8,0,1,328682 +pos,POS-C036598,O=C(Nc1ccccc1F)N[C@H]1N=C(c2ccccc2)c2ccccc2NC1=O,train,5,0,1,328677 +pos,POS-C036599,O=C(Nc1ccccc1F)c1cn2c(n1)CCCC2,train,8,0,1,509584 +pos,POS-C036601,O=C(Nc1ccccc1N1CCCC1)c1ccccc1Br,train,8,0,1,165923 +pos,POS-C036604,O=C(Nc1ccccc1N1CCOCC1)c1cccnc1Cl,train,8,0,1,125621 +pos,POS-C036605,O=C(Nc1ccccc1NC(=O)C1CCCCC1)C1CCCCC1,train,5,0,1,540563 +pos,POS-C036606,O=C(Nc1ccccc1NC(=O)c1cccnc1)c1cccnc1,train,8,0,1,200637 +pos,POS-C036607,O=C(Nc1ccccc1NC(=O)c1cccs1)c1cccs1,train,4,0,1,117509 +pos,POS-C036608,O=C(Nc1ccccc1NC(=O)c1ccncc1)c1ccncc1,train,6,0,1,200645 +pos,POS-C036609,O=C(Nc1ccccc1O)c1cccc(Oc2cnccn2)c1,train,5,0,1,521747 +pos,POS-C036610,O=C(Nc1ccccc1O)c1cn(C2CCNCC2)nn1,train,5,0,1,69769 +pos,POS-C036611,O=C(Nc1ccccc1OC(F)(F)F)c1cnn(-c2ccccn2)c1C(F)(F)F,train,5,0,1,155714 +pos,POS-C036616,O=C(Nc1ccccn1)NC1CC(=O)N(c2ccc(F)cc2)C1,train,5,0,1,123690 +pos,POS-C036617,O=C(Nc1ccccn1)c1cc(Br)ccc1Cl,train,8,0,1,450862 +pos,POS-C036619,O=C(Nc1cccn(CC(F)(F)F)c1=O)NC1CC1,train,5,0,1,504240 +pos,POS-C036620,O=C(Nc1cccn(Cc2ccccc2)c1=O)N1CCC(n2ccnn2)CC1,train,5,0,1,288143 +pos,POS-C036621,O=C(Nc1cccn2c(C3CCC3)nnc12)c1ccc(Cl)s1,train,8,0,1,85408 +pos,POS-C036622,O=C(Nc1cccn2cnnc12)c1cccc(C(F)(F)F)c1,train,8,0,1,455781 +pos,POS-C036623,O=C(Nc1cccn2nc(C3CCC3)nc12)c1ccc(C(F)(F)F)s1,train,16,0,1,119083 +pos,POS-C036625,O=C(Nc1cccnc1)C1CC(c2ccc(F)cc2)=NO1,train,8,0,1,83715 +pos,POS-C036627,O=C(Nc1cccnc1)NC1CC(=O)N(c2ccc(Cl)cc2)C1,train,5,0,1,122794 +pos,POS-C036628,O=C(Nc1cccnc1)Nc1cc(Cl)ccc1Cl,train,5,0,1,450921 +pos,POS-C036629,O=C(Nc1cccnc1)Nc1cccc(CS(=O)(=O)C2CCCCC2)c1,train,8,0,1,262344 +pos,POS-C036630,O=C(Nc1cccnc1)c1cc(-c2ccnc(F)c2)ccc1OCc1ccccc1,train,8,0,1,361807 +pos,POS-C036632,O=C(Nc1cccnc1)c1ccc(NC(=O)C2CC23CCNCC3)cc1,train,5,0,1,287614 +pos,POS-C036633,O=C(Nc1cccnc1)c1ccc(OCc2ccccc2)cc1,train,8,0,1,241531 +pos,POS-C036634,O=C(Nc1cccnc1)c1cccc(I)c1,train,8,0,1,35267 +pos,POS-C036636,O=C(Nc1cccnc1)c1cccs1,train,5,0,1,8549 +pos,POS-C036637,O=C(Nc1cccnc1)c1cnn2c1NC(c1ccco1)CC2C(F)(F)F,train,8,0,1,159330 +pos,POS-C036638,O=C(Nc1cccnc1Cl)c1ccc(-c2ccccc2)cc1,train,5,0,1,198764 +pos,POS-C036639,O=C(Nc1cccnc1N1CCC(O)CC1)C1CC1,train,8,0,1,73371 +pos,POS-C036640,O=C(Nc1cccnc1N1CCOCC1)NC1CC1,train,8,0,1,49260 +pos,POS-C036641,O=C(Nc1cccnn1)N1CCC(=Cc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)CC1,train,8,0,1,546838 +pos,POS-C036644,O=C(Nc1cccs1)N1CCC(c2nnc(C3CC3)o2)CC1,train,5,0,1,100422 +pos,POS-C036645,O=C(Nc1cccs1)N1CCCC(Oc2cccnn2)C1,train,5,0,1,67124 +pos,POS-C036646,O=C(Nc1cccs1)N1CCCC(Oc2ncc(F)cn2)C1,train,5,0,1,63845 +pos,POS-C036649,O=C(Nc1ccn(-c2ncccc2Cl)n1)C1CCc2ccccc21,train,8,0,1,201496 +pos,POS-C036650,O=C(Nc1ccn(-c2ncccc2F)n1)C1CC12CCC2,train,8,0,1,90091 +pos,POS-C036651,O=C(Nc1ccn(CC(=O)N2CCOCC2)n1)C1CCC(F)(F)CC1,train,8,0,1,463812 +pos,POS-C036654,O=C(Nc1ccn(Cc2c(F)cccc2C(F)(F)F)n1)c1c(F)cccc1F,train,8,0,1,198171 +pos,POS-C036658,O=C(Nc1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1)c1ccccc1,train,10,0,2,131469 +pos,POS-C036659,O=C(Nc1ccn2ccnc2c1)N1CCC(O)(C(F)(F)F)CC1,train,8,0,1,63527 +pos,POS-C036660,O=C(Nc1ccn[nH]1)c1c(F)cccc1F,train,8,0,1,447510 +pos,POS-C036662,O=C(Nc1ccnc(NC(=O)C2CC2)c1)c1c(Cl)cccc1Cl,train,8,0,1,118379 +pos,POS-C036665,O=C(Nc1ccncc1)C(Sc1ccccc1)c1ccccc1,train,8,0,1,241887 +pos,POS-C036666,O=C(Nc1ccncc1)C1(c2ccc(F)cc2)CCC1,train,8,0,1,123471 +pos,POS-C036667,O=C(Nc1ccncc1)C1CCCCC1C(=O)N1CCCC1,train,5,0,1,470250 +pos,POS-C036668,O=C(Nc1ccncc1)N1CCC(=Cc2ccccc2F)CC1,train,8,0,1,529100 +pos,POS-C036669,O=C(Nc1ccncc1)N1CCC(Cc2ccccc2)C1,train,8,0,1,175209 +pos,POS-C036670,O=C(Nc1ccncc1)N1CCCC1CC1CCCCC1,train,8,0,1,194150 +pos,POS-C036671,O=C(Nc1ccncc1)N1CCCC1c1ccco1,train,8,0,1,63988 +pos,POS-C036674,O=C(Nc1ccncc1)c1cc([N+](=O)[O-])ccc1Cl,train,9,0,1,34539 +pos,POS-C036675,O=C(Nc1ccncc1)c1ccccc1C(=O)c1ccc(Cl)cc1,train,8,0,1,238868 +pos,POS-C036676,O=C(Nc1ccncc1)c1ccnn1C1CCCC1,train,8,0,1,66961 +pos,POS-C036677,O=C(Nc1ccncc1)c1cn(Cc2ccc(Cl)c(Cl)c2)c(=O)c2cnn(C3CCNCC3)c12,train,5,0,1,363399 +pos,POS-C036681,O=C(Nc1cn(CC(F)(F)F)nc1C1CC1)N1CCC(N2CCCC2=O)CC1,train,8,0,1,230385 +pos,POS-C036682,O=C(Nc1cn(Cc2ccccc2)nn1)N1CCCCC1C(F)F,train,8,0,1,518701 +pos,POS-C036685,O=C(Nc1cn[nH]c1-c1ccccn1)c1nn(C2CCNCC2)cc1Cl,train,5,0,1,170410 +pos,POS-C036686,O=C(Nc1cn[nH]c1-c1ccccn1)c1noc2c1CCCC2,train,8,0,1,461821 +pos,POS-C036687,O=C(Nc1cn[nH]c1-c1nc2ccc(CN3CCOCC3)cc2[nH]1)NC1CC1,train,5,0,1,263204 +pos,POS-C036689,O=C(Nc1cn[nH]c1C1CCCN(C2CCOC2)C1)c1ccccc1,train,7,0,1,265165 +pos,POS-C036690,O=C(Nc1cnc(-c2ccc(Cl)s2)nc1)N1CC2CC2(C(F)(F)F)C1,train,8,0,1,512052 +pos,POS-C036691,O=C(Nc1cnc(-c2ccc(F)cc2)nc1)c1ccc(F)cc1,train,5,0,1,156080 +pos,POS-C036692,O=C(Nc1cnc(-c2cccc(Cl)c2)nc1)C1CCCC1,train,8,0,1,125474 +pos,POS-C036693,O=C(Nc1cnc(-c2ccccc2)nc1)C1CCNCC1,train,8,0,1,135474 +pos,POS-C036694,O=C(Nc1cnc(-c2ccccc2)nc1)c1ccc(Br)o1,train,8,0,1,80903 +pos,POS-C036695,O=C(Nc1cnc(-c2ccccc2)nc1)c1ccc(F)c(F)c1,train,7,0,1,156085 +pos,POS-C036697,O=C(Nc1cnc(CC2CC2)nc1)c1cc(=O)[nH]c(C2CC2)n1,train,5,0,1,131697 +pos,POS-C036699,O=C(Nc1cnc(N2CCCC2)nc1)c1ccc(Br)o1,train,6,0,1,39269 +pos,POS-C036700,O=C(Nc1cnc(N2CCCC2)nc1)c1cccc(Cl)c1,train,5,0,1,89447 +pos,POS-C036701,O=C(Nc1cnc(N2CCCCCC2)nc1)c1cc(F)ccc1F,train,5,0,1,170584 +pos,POS-C036705,O=C(Nc1cnc2c(c1)COCC2)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1,train,8,0,1,486861 +pos,POS-C036707,O=C(Nc1cnc2ccccc2c1)C1CCOc2ccccc21,train,7,0,1,241489 +pos,POS-C036708,O=C(Nc1cnc2ccccc2c1)NC1CCCC1,train,8,0,1,458242 +pos,POS-C036711,O=C(Nc1cncc(-c2nc3ccccc3o2)c1)c1cccc(Cl)c1,train,6,0,1,532293 +pos,POS-C036712,O=C(Nc1cnccc1C(=O)O)c1ccccc1,train,8,0,1,451021 +pos,POS-C036713,O=C(Nc1cnccc1Cl)N1CCN(Cc2ccc3c(c2)OC(F)(F)O3)CC1,train,8,0,1,205593 +pos,POS-C036714,O=C(Nc1cncnc1N1CCCC1)C1CC(=O)N(c2cccc(Br)c2)C1,train,5,0,1,251239 +pos,POS-C036715,O=C(Nc1cnn(-c2ccccc2F)c1)NC1CCC(O)CC1,train,5,0,1,462945 +pos,POS-C036717,O=C(Nc1cnn(-c2ncncc2N2CCCCC2)c1)C1CC1,train,8,0,1,463439 +pos,POS-C036718,O=C(Nc1cnn(C2CCOC2)c1)c1cccc2ccccc12,train,8,0,1,206958 +pos,POS-C036719,O=C(Nc1cnn(C2CCOCC2)c1)c1cc2ccccc2o1,train,8,0,1,167738 +pos,POS-C036720,O=C(Nc1cnn(CC(=O)N2CCOCC2)c1)c1cccc(O)c1,train,5,0,1,136002 +pos,POS-C036721,O=C(Nc1cnn(CC(F)(F)F)c1)N[C@H]1c2ccccc2C[C@H]1O,train,5,0,1,89981 +pos,POS-C036723,O=C(Nc1cnn(CC2CCCCO2)c1)c1ccc2[nH]ccc2c1,train,16,0,2,218591 +pos,POS-C036724,O=C(Nc1cnn(CC2CCCO2)c1)NC(CN1CCCC1=O)c1ccccc1,train,8,0,1,543644 +pos,POS-C036725,O=C(Nc1cnn(CC2CCCO2)c1)NC1CCC(O)CC1,train,5,0,1,460404 +pos,POS-C036727,O=C(Nc1cnn(CC2CCCO2)c1)c1ccc2[nH]ccc2c1,train,8,0,1,171996 +pos,POS-C036729,O=C(Nc1cnn(CC2CCCO2)c1)c1cnccn1,train,8,0,1,43798 +pos,POS-C036730,O=C(Nc1cnn(CC2CCOCC2)c1)c1ccc2c(c1)OCO2,train,8,0,1,176458 +pos,POS-C036731,O=C(Nc1cnn(CC2COc3ccccc3O2)c1)c1cc(=O)c2ccccc2o1,train,8,0,1,328809 +pos,POS-C036733,O=C(Nc1cnn(Cc2ccc(C(F)(F)F)cc2C(F)(F)F)c1)c1cc(-c2ccco2)on1,train,8,0,1,481205 +pos,POS-C036735,O=C(Nc1cnn(Cc2ccccc2)c1)C1CCOc2ccccc21,train,8,0,1,279998 +pos,POS-C036736,O=C(Nc1cnn(Cc2ccncc2)c1)C1CC12CCOC2,train,5,0,1,462714 +pos,POS-C036737,O=C(Nc1cnn(Cc2ccncc2)c1)C1CCCN(C(=O)N2CCCC2)C1,train,5,0,1,540396 +pos,POS-C036741,O=C(Nc1n[nH]c2cc(Br)ccc12)c1cc(-c2cccnc2)n[nH]1,train,5,0,1,116208 +pos,POS-C036742,O=C(Nc1n[nH]c2ccc(F)cc12)C1CCOc2ccc(Cl)cc21,train,5,0,1,157245 +pos,POS-C036743,O=C(Nc1n[nH]nc1C(=O)N1CCCC1)N1CCCCCC1,train,5,0,1,455474 +pos,POS-C036744,O=C(Nc1nc(-c2cc(Cl)cs2)c(N2CCN(C3CCCCC3)CC2)s1)c1cnc(N2CCC(C(=O)O)CC2)c(Cl)c1,train,10,0,1,403134 +pos,POS-C036745,O=C(Nc1nc(-c2ccc(Br)cc2)cs1)c1ccco1,train,8,0,1,80382 +pos,POS-C036746,O=C(Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1)C1CC1,train,5,0,1,450985 +pos,POS-C036747,O=C(Nc1nc(-c2ccc(Cl)cc2)cs1)c1cncc(Br)c1,train,3,0,1,115522 +pos,POS-C036748,O=C(Nc1nc(-c2ccc(Cl)cc2Cl)cs1)C1CCCO1,train,8,0,1,57073 +pos,POS-C036749,O=C(Nc1nc(-c2ccc(F)cc2)cs1)c1cccs1,train,8,0,1,80728 +pos,POS-C036750,O=C(Nc1nc(-c2ccc(F)cc2)ns1)c1ccn(C(F)F)n1,train,5,0,1,54326 +pos,POS-C036751,O=C(Nc1nc(-c2ccc(F)cc2F)cs1)C1CCCC1,train,8,0,1,87293 +pos,POS-C036752,O=C(Nc1nc(-c2ccc(O)c(O)c2)c(-c2ccccc2)s1)c1ccc(O)c(O)c1,train,5,0,1,328386 +pos,POS-C036754,O=C(Nc1nc(-c2ccccc2)co1)c1ccc(F)cc1F,train,8,0,1,115895 +pos,POS-C036756,O=C(Nc1nc(-c2ccccc2)cs1)c1cc(C2CC2)ncn1,train,8,0,1,160204 +pos,POS-C036757,O=C(Nc1nc(-c2ccccc2)cs1)c1ccc(Cl)s1,train,8,0,1,80595 +pos,POS-C036758,O=C(Nc1nc(-c2ccccc2)ns1)c1cccc(Br)c1,train,8,0,1,80916 +pos,POS-C036759,O=C(Nc1nc(-c2ccccc2)ns1)c1ccccc1Cl,train,8,0,1,81049 +pos,POS-C036760,O=C(Nc1nc(-c2ccncc2)cs1)c1cccc(Cl)c1,train,5,0,1,81057 +pos,POS-C036761,O=C(Nc1nc(=O)n(Cc2ccc(Cl)cc2)s1)c1ccc(Cl)cc1,train,5,0,1,116231 +pos,POS-C036763,O=C(Nc1nc(C2CC2)ns1)N1CC[C@@]2(O)C[C@H]2C1,train,5,0,1,29737 +pos,POS-C036764,O=C(Nc1nc(C2CC2)ns1)NC1CCNC1=O,train,5,0,1,447027 +pos,POS-C036765,O=C(Nc1nc(CC(=O)N2CCCc3ccccc32)cs1)c1ccccc1,train,5,0,1,307175 +pos,POS-C036766,O=C(Nc1nc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)cs1)C1CC1,train,8,0,1,534444 +pos,POS-C036767,O=C(Nc1nc(CC(=O)N2CCN(c3cccc(Cl)c3)CC2)cs1)c1ccco1,train,8,0,1,279283 +pos,POS-C036768,O=C(Nc1nc(CC(=O)N2CCN(c3ccccc3Cl)CC2)cs1)c1ccccc1,train,8,0,1,489429 +pos,POS-C036770,O=C(Nc1nc(CN2CCc3ccccc3C2)cs1)c1ccc(N2C(=O)CCC2=O)cc1,train,5,0,1,363934 +pos,POS-C036772,O=C(Nc1nc2c(Cl)ccc(Cl)c2s1)c1ccco1,train,5,0,1,34252 +pos,POS-C036773,O=C(Nc1nc2c(Cl)cccc2s1)c1ccc[nH]c1=O,train,5,0,1,508657 +pos,POS-C036774,O=C(Nc1nc2c(ccc3ccccc32)s1)c1cccs1,train,8,0,1,116055 +pos,POS-C036776,O=C(Nc1nc2c(s1)CCCC2)c1cccn1Cc1ccncc1,train,8,0,1,211779 +pos,POS-C036777,O=C(Nc1nc2c(s1)CCCC2)c1cn(C2CCNCC2)nn1,train,5,0,1,107372 +pos,POS-C036778,O=C(Nc1nc2c(s1)CCCC2)c1coc(C2CCOCC2)n1,train,8,0,1,138840 +pos,POS-C036779,O=C(Nc1nc2c(s1)CCCC2)c1nccc(C(F)(F)F)n1,train,8,0,1,36811 +pos,POS-C036781,O=C(Nc1nc2c(s1)CN(Cc1ccccc1)CC2)c1cccc(N2C(=O)CCC2=O)c1,train,8,0,1,363968 +pos,POS-C036782,O=C(Nc1nc2c(s1)CN(S(=O)(=O)C1CC1)CC2)C1CC1,train,5,0,1,47112 +pos,POS-C036783,O=C(Nc1nc2c(s1)CNCC2)c1ccsc1,train,5,0,1,11892 +pos,POS-C036784,O=C(Nc1nc2c(s1)COCC2)c1ccccc1Br,train,5,0,1,36353 +pos,POS-C036785,O=C(Nc1nc2c(s1)COc1ccccc1-2)c1ccccc1Cl,train,5,0,1,521484 +pos,POS-C036786,O=C(Nc1nc2cc3c(cc2s1)OCO3)C1CCCCC1,train,8,0,1,93517 +pos,POS-C036787,O=C(Nc1nc2ccc(NC(=O)C34CC5CC(CC(C5)C3)C4)cc2s1)c1ccccc1,train,8,0,1,376650 +pos,POS-C036788,O=C(Nc1nc2ccc3scnc3c2s1)[C@H]1OC[C@H]2CCC[C@H]21,train,5,0,1,124245 +pos,POS-C036790,O=C(Nc1nc2cccc(-c3ccc(CN4CCS(=O)(=O)CC4)cc3)n2n1)C1CC1,train,13,0,1,316136 +pos,POS-C036791,O=C(Nc1nc2ccccc2[nH]1)c1cccc(-n2cccc2)c1,train,5,0,1,200493 +pos,POS-C036792,O=C(Nc1nc2ccccc2[nH]1)c1cccc([N+](=O)[O-])c1,train,5,0,1,55700 +pos,POS-C036793,O=C(Nc1nc2ccccc2n1C1CCCCC1)c1ccncn1,train,8,0,1,214535 +pos,POS-C036794,O=C(Nc1nc2ccccc2n1CCN1CCOCC1)c1cccc([N+](=O)[O-])c1,train,5,0,1,285483 +pos,POS-C036796,O=C(Nc1nc2ccccc2s1)c1ccc2ccccc2c1,train,5,0,1,198484 +pos,POS-C036797,O=C(Nc1nc2ccccc2s1)c1cccc2c1CNCC2,train,8,0,1,162546 +pos,POS-C036801,O=C(Nc1ncc(CN2CCCCC2)s1)c1ccccc1,train,5,0,1,139718 +pos,POS-C036804,O=C(Nc1ncc(Cc2cccc3ccccc23)s1)C1CC1,train,8,0,1,527874 +pos,POS-C036805,O=C(Nc1ncc(Cl)cc1Cl)c1ccc2c(c1)OCO2,train,5,0,1,508611 +pos,POS-C036806,O=C(Nc1ncc(Cl)cc1Cl)c1oc(C2CC2)nc1C(F)F,train,5,0,1,54547 +pos,POS-C036808,O=C(Nc1ncc(SCCN2CCCC2)s1)[C@]1(c2ccc(S(=O)(=O)C3CC3)cc2)C[C@H]1C1CCCCC1,train,8,0,1,400584 +pos,POS-C036809,O=C(Nc1ncccn1)C1c2ccccc2Oc2ccccc21,train,8,0,1,199200 +pos,POS-C036810,O=C(Nc1nccs1)C(c1cc(F)ccc1O)N1Cc2ccc(-c3ccc(N4CCNCC4)cc3)cc2C1=O,train,5,0,1,401864 +pos,POS-C036811,O=C(Nc1nccs1)C(c1cc(F)ccc1O)N1Cc2ccccc2C1=O,train,5,0,1,239386 +pos,POS-C036813,O=C(Nc1nccs1)C1CC(=O)N(c2cccc(Cl)c2)C1,train,5,0,1,57321 +pos,POS-C036814,O=C(Nc1nccs1)N1CCCC1CN1CCCC1,train,8,0,1,51747 +pos,POS-C036815,O=C(Nc1nccs1)c1c(O)c2cc(Cl)ccc2oc1=O,train,8,0,1,54047 +pos,POS-C036817,O=C(Nc1nccs1)c1ccc(C(=O)c2ccccc2)cc1,train,8,0,1,156896 +pos,POS-C036818,O=C(Nc1nccs1)c1ccc(COc2ccc(Cl)cc2)cc1,train,8,0,1,157386 +pos,POS-C036820,O=C(Nc1nccs1)c1cccc2c1C(=O)c1ccccc1-2,train,5,0,1,155756 +pos,POS-C036821,O=C(Nc1nccs1)c1ccccc1OCCc1ccccc1,train,5,0,1,204010 +pos,POS-C036823,O=C(Nc1ncn[nH]1)c1cn(Cc2ccccc2)c2ccccc12,train,5,0,1,202278 +pos,POS-C036824,O=C(Nc1ncnc(-c2ccccc2)c1F)C1CCNCC1,train,6,0,1,517304 +pos,POS-C036828,O=C(Nc1nnc(-c2ccccc2Cl)o1)C1CCCCC1,train,5,0,1,92099 +pos,POS-C036829,O=C(Nc1nnc(-c2ccccc2Cl)s1)C1CCCCC1,train,5,0,1,92205 +pos,POS-C036830,O=C(Nc1nnc(-c2cccnc2)s1)c1ccc(Cl)cc1,train,5,0,1,80621 +pos,POS-C036833,O=C(Nc1nnc(C2CCOC2)s1)c1cccnc1,train,8,0,1,24598 +pos,POS-C036834,O=C(Nc1nnc(C2CCOCC2)s1)N1Cc2ccccc2C1,train,5,0,1,135503 +pos,POS-C036835,O=C(Nc1nnc(C2CCOCC2)s1)N[C@@H]1C[C@H]1c1c(F)cccc1F,train,8,0,1,467794 +pos,POS-C036836,O=C(Nc1nnc(CC(F)(F)F)s1)N1CCCC1C1CCCO1,train,8,0,1,452064 +pos,POS-C036837,O=C(Nc1nnc(CC2CCCC2)o1)C1CCCC1,train,8,0,1,76720 +pos,POS-C036841,O=C(Nc1nnc(S(=O)(=O)Cc2ccccc2F)s1)c1ccc(Cl)cc1Cl,train,5,0,1,115727 +pos,POS-C036842,O=C(Nc1nnc(SCc2ccccc2Cl)s1)C1COc2ccccc2O1,train,5,0,1,199864 +pos,POS-C036843,O=C(Nc1nnc2n1CCCS2)c1cccc(C(F)(F)F)c1,train,5,0,1,36819 +pos,POS-C036844,O=C(Nc1nncn1C1CC1)C1CCOc2ccccc21,train,5,0,1,94024 +pos,POS-C036845,O=C(Nc1nncs1)C(Cc1ccccc1)n1cnnn1,train,5,0,1,22934 +pos,POS-C036847,O=C(Nc1nncs1)c1ccc(S(=O)(=O)c2ccccc2)cc1,train,5,0,1,82819 +pos,POS-C036848,O=C(Nc1noc2c1CCCC2)C1CC1c1ccc(F)cc1,train,8,0,1,166781 +pos,POS-C036849,O=C(Nc1onc2c1CCCC2)C1CC(=O)N(c2ccccc2)C1,train,8,0,1,213858 +pos,POS-C036850,O=C(Nc1onc2c1CCCC2)c1ccc(-c2ccccc2)cc1,train,8,0,1,481926 +pos,POS-C036851,O=C(Nc1sc2c(c1C(=O)NC1CCC(O)CC1)CCCC2)c1cccnc1,train,5,0,1,319984 +pos,POS-C036852,O=C(Nc1sc2c(c1C(=O)NC1CCS(=O)(=O)C1)CCC2)c1csnn1,train,3,0,1,94371 +pos,POS-C036854,O=C(Nc1sc2c(c1CN1CCN(c3ccccn3)CC1)CCCC2)c1ccco1,train,8,0,1,356069 +pos,POS-C036855,O=C(Nc1snnc1-c1ccccc1)[C@@H]1CCCN1,train,10,0,2,42508 +pos,POS-C036856,O=C(Nn1cnnc1)C(Sc1ccccc1)c1ccccc1,train,5,0,1,121691 +pos,POS-C036857,O=C(Nn1cnnc1)c1ccc(N2C(=O)C3C4C=CC(C4)C3C2=O)cc1,train,5,0,1,202446 +pos,POS-C036858,O=C(O)/C(Cc1ccccc1[N+](=O)[O-])=N/Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1,train,5,0,1,527086 +pos,POS-C036859,O=C(O)/C(Cc1ccccc1[N+](=O)[O-])=N\Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1,train,15,0,1,527071 +pos,POS-C036860,O=C(O)/C=C/c1ccc(Cn2ccnc2)cc1,train,45,0,1,38537 +pos,POS-C036861,O=C(O)/C=C/c1cnc[nH]1,train,5,0,1,429812 +pos,POS-C036862,O=C(O)/C=C\c1cnc[nH]1,train,5,0,1,429827 +pos,POS-C036864,O=C(O)C(C(=O)N1CCN(CCc2cnccn2)CC1)C1CCCC1,train,8,0,1,235305 +pos,POS-C036866,O=C(O)C(CNC(=O)C1CCCCO1)Cc1cccc(F)c1,train,5,0,1,142094 +pos,POS-C036867,O=C(O)C(CNC(=O)N1CCC(C(F)(F)F)CC1)c1ccccc1,train,8,0,1,137274 +pos,POS-C036868,O=C(O)C(CNS(=O)(=O)N1CCCC1)Cc1ccc(Cl)cc1,train,5,0,1,454877 +pos,POS-C036869,O=C(O)C(Cc1c[nH]c2ccccc12)NCC1CCCCC1,train,8,0,1,230665 +pos,POS-C036870,O=C(O)C(Cc1c[nH]c2ccccc12)NCc1ccccc1F,train,8,0,1,472434 +pos,POS-C036872,O=C(O)C(Cc1ccccc1)NS(=O)(=O)c1ccc(Oc2ccccc2Cl)cc1,train,5,0,1,304975 +pos,POS-C036875,O=C(O)C(NC(=O)C1CC2CCC1O2)c1ccccc1F,train,5,0,1,93194 +pos,POS-C036877,O=C(O)C(c1ccc(Cl)cc1)N1CCOCC1,train,8,0,1,26357 +pos,POS-C036878,O=C(O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCNC1,train,8,0,1,215365 +pos,POS-C036879,O=C(O)C(c1ccccc1)C1CCNCC1,train,5,0,1,452177 +pos,POS-C036880,O=C(O)C(c1ccccc1)N1CCCC1,train,9,0,1,28094 +pos,POS-C036881,O=C(O)C(c1ccccc1)N1CCCCC1=O,train,8,0,1,44447 +pos,POS-C036882,O=C(O)C(c1ccccc1)N1CCNCC1,train,8,0,1,29219 +pos,POS-C036883,O=C(O)C(c1ccccc1)N1CCS(=O)(=O)CC1,train,8,0,1,28635 +pos,POS-C036884,O=C(O)C(c1ccccc1)n1cccn1,train,8,0,1,503892 +pos,POS-C036887,O=C(O)C1(C(=O)N2CC3CCCCC3C2)CC1,train,8,0,1,452712 +pos,POS-C036889,O=C(O)C1(C(=O)N2CCCC2)CC1,train,8,0,1,442184 +pos,POS-C036891,O=C(O)C1(C(=O)N2Cc3ccccc3C2)CC1,train,8,0,1,40776 +pos,POS-C036892,O=C(O)C1(C(=O)NC2CC2)CC1,train,5,0,1,435545 +pos,POS-C036893,O=C(O)C1(C(=O)NC2CC2)CCC1,train,5,0,1,442226 +pos,POS-C036894,O=C(O)C1(C(=O)NCC2CCS(=O)(=O)C2)CC2(CCC2)C1,train,5,0,1,77647 +pos,POS-C036895,O=C(O)C1(C(=O)Nc2c(F)cccc2F)CC1,train,5,0,1,20651 +pos,POS-C036896,O=C(O)C1(C(=O)Nc2ccc(F)cc2)CC1,train,5,0,1,10527 +pos,POS-C036897,O=C(O)C1(C(=O)Nc2ccccc2)CC1,train,5,0,1,12134 +pos,POS-C036898,O=C(O)C1(Cc2cccc(Nc3nccs3)n2)CCC(Oc2cccc(Cl)c2F)CC1,train,8,0,1,332298 +pos,POS-C036900,O=C(O)C1(NC(CO)Cc2ccccc2)CCCC1,train,8,0,1,109384 +pos,POS-C036901,O=C(O)C1(NC2CC2)CCC1,train,5,0,1,435966 +pos,POS-C036902,O=C(O)C1(Nc2ccccc2)CC1,train,8,0,1,1666 +pos,POS-C036903,O=C(O)C1(c2ccc(F)cn2)CC1,train,8,0,1,445163 +pos,POS-C036904,O=C(O)C1(c2cccnc2)CC2(CCC2)C1,train,8,0,1,43992 +pos,POS-C036905,O=C(O)C1(c2cccnc2)CCCCC1,train,6,0,1,28171 +pos,POS-C036909,O=C(O)C12CCC(CC1)NC2,train,8,0,1,435950 +pos,POS-C036911,O=C(O)C12CN(Cc3ccccc3)CC1(C(F)(F)F)C2,train,8,0,1,61162 +pos,POS-C036912,O=C(O)C1=C(CSc2nnnn2CS(=O)(=O)O)CS[C@@H]2[C@H](NC(=O)[C@H](O)c3ccccc3)C(=O)N12,train,5,0,1,212062 +pos,POS-C036913,O=C(O)C1=C(c2ccccc2)SCCO1,train,5,0,1,10988 +pos,POS-C036915,O=C(O)C1=CCNCC1,train,5,0,1,431079 +pos,POS-C036916,O=C(O)C1=NC2=NCCCN2N1,train,7,0,1,430801 +pos,POS-C036917,O=C(O)C1=NNC(=O)C1c1ccccc1,train,8,0,1,8482 +pos,POS-C036918,O=C(O)C1C2C=CC(C2)C1C(=O)Nc1ccc(Cl)c(Cl)c1,train,5,0,1,85110 +pos,POS-C036919,O=C(O)C1C2CCC(C2)N1C(=O)C1CC1,train,8,0,1,16925 +pos,POS-C036920,O=C(O)C1C2CCC(C2)N1C(=O)NC1CCCCC1,train,8,0,1,511410 +pos,POS-C036921,O=C(O)C1C2CCC(C2)N1C(=O)c1ccccc1,train,8,0,1,64844 +pos,POS-C036922,O=C(O)C1C2CCC1(c1cscn1)C2,train,8,0,1,446776 +pos,POS-C036923,O=C(O)C1C2CCC1CNC2,train,8,0,1,435975 +pos,POS-C036927,O=C(O)C1CC(=O)N(C2CCCCC2)C1,train,8,0,1,18241 +pos,POS-C036928,O=C(O)C1CC(=O)N(C2CCCCCC2)C1,train,8,0,1,32370 +pos,POS-C036929,O=C(O)C1CC(=O)N(CC2CC2)C1,train,8,0,1,442155 +pos,POS-C036930,O=C(O)C1CC(=O)N(Cc2ccc(Cl)cc2)C1,train,13,0,1,449252 +pos,POS-C036931,O=C(O)C1CC(=O)N(Cc2cccc(F)c2)C1,train,8,0,1,23886 +pos,POS-C036932,O=C(O)C1CC(=O)N(Cc2ccccc2Cl)C1,train,8,0,1,449292 +pos,POS-C036933,O=C(O)C1CC(=O)N(Cc2ccccc2F)C1,train,8,0,1,23870 +pos,POS-C036934,O=C(O)C1CC(=O)N(Cc2ccccn2)C1,train,8,0,1,13389 +pos,POS-C036935,O=C(O)C1CC(=O)N(Cc2cccnc2)C1,train,8,0,1,13450 +pos,POS-C036936,O=C(O)C1CC(=O)N(Cc2ccco2)C1,train,5,0,1,2225 +pos,POS-C036937,O=C(O)C1CC(=O)N(c2c(F)cccc2F)C1,train,8,0,1,20664 +pos,POS-C036938,O=C(O)C1CC(=O)N(c2ccc(Cl)cc2)C1,train,5,0,1,10355 +pos,POS-C036939,O=C(O)C1CC(=O)N(c2ccc(F)cc2)C1,train,8,0,1,10532 +pos,POS-C036941,O=C(O)C1CC(=O)N(c2ccc3c(c2)CCC3)C1,train,8,0,1,64886 +pos,POS-C036942,O=C(O)C1CC(=O)N(c2cccc(Cl)c2)C1,train,5,0,1,10360 +pos,POS-C036943,O=C(O)C1CC(=O)N(c2cccc(F)c2)C1,train,5,0,1,10540 +pos,POS-C036945,O=C(O)C1CC(=O)N(c2ccccc2Br)C1,train,5,0,1,503466 +pos,POS-C036946,O=C(O)C1CC(=O)N(c2ccccc2Cl)C1,train,8,0,1,10334 +pos,POS-C036947,O=C(O)C1CC(=O)N(c2nccs2)C1,train,8,0,1,558901 +pos,POS-C036949,O=C(O)C1CC(O)(c2cccnc2)C1,train,8,0,1,2035 +pos,POS-C036950,O=C(O)C1CC(O)CN1,train,8,0,1,427877 +pos,POS-C036951,O=C(O)C1CC(O)CN1C(=O)c1ccc(F)cc1,train,8,0,1,449361 +pos,POS-C036953,O=C(O)C1CC12CCN(C(=O)CCC1CCCO1)CC2,train,5,0,1,113277 +pos,POS-C036954,O=C(O)C1CC1C(=O)NC1CCc2c(Cl)cccc21,train,8,0,1,60620 +pos,POS-C036957,O=C(O)C1CC2CCC1N2C(=O)c1ncnc2ccsc12,train,5,0,1,453680 +pos,POS-C036958,O=C(O)C1CC2CCCCC2N1C(=O)c1ccco1,train,8,0,1,70351 +pos,POS-C036960,O=C(O)C1CC2CCCCN2C1,train,8,0,1,442804 +pos,POS-C036961,O=C(O)C1CC=CCC1C(=O)N1CCCC1,train,8,0,1,30874 +pos,POS-C036962,O=C(O)C1CC=CCC1C(=O)N1CCOCC1,train,5,0,1,506168 +pos,POS-C036963,O=C(O)C1CC=CCC1C(=O)NC1CC1,train,5,0,1,16938 +pos,POS-C036964,O=C(O)C1CC=CCC1C(=O)Nc1cc(Cl)ccc1Cl,train,10,0,2,453623 +pos,POS-C036965,O=C(O)C1CC=CCC1C(=O)Nc1ccc(N2CCCC2=O)cc1,train,8,0,1,217929 +pos,POS-C036966,O=C(O)C1CCC(=O)N(C2CC2)C1c1ccncc1,train,8,0,1,66559 +pos,POS-C036969,O=C(O)C1CCC(C(=O)Nc2ccc(Br)cn2)C1,train,10,0,2,24764 +pos,POS-C036970,O=C(O)C1CCC(C2CCCO2)O1,train,5,0,1,502516 +pos,POS-C036971,O=C(O)C1CCC(CNS(=O)(=O)c2cccnc2)CC1,train,5,0,1,49043 +pos,POS-C036972,O=C(O)C1CCC(N(Cc2ccccc2)Cc2ccccc2)CC1,train,7,0,1,542996 +pos,POS-C036973,O=C(O)C1CCC(NC(=O)C2CC2)CC1,train,8,0,1,18249 +pos,POS-C036974,O=C(O)C1CCC(NC(=O)C2CC=CC2)C1,train,8,0,1,30861 +pos,POS-C036975,O=C(O)C1CCC(NC(=O)C2CCCC2)CC1,train,8,0,1,52441 +pos,POS-C036976,O=C(O)C1CCC(NC(=O)C2CCCCCC2)C1,train,8,0,1,511642 +pos,POS-C036978,O=C(O)C1CCC(c2ncn[nH]2)CC1,train,8,0,1,441734 +pos,POS-C036979,O=C(O)C1CCC1n1cc(-c2ccccc2)cn1,train,8,0,1,61477 +pos,POS-C036980,O=C(O)C1CCC2CCC(=O)N21,train,5,0,1,435595 +pos,POS-C036982,O=C(O)C1CCC2CCNC2C1,train,5,0,1,442854 +pos,POS-C036984,O=C(O)C1CCCC2CCCN21,train,8,0,1,442812 +pos,POS-C036985,O=C(O)C1CCCCC1C(=O)Nc1ccc2c(c1)CCCC2,train,5,0,1,531270 +pos,POS-C036987,O=C(O)C1CCCCC1C(=O)Nc1ccccc1,train,5,0,1,70070 +pos,POS-C036988,O=C(O)C1CCCCC1C(=O)Nc1ccccc1-c1ccccc1,train,5,0,1,285778 +pos,POS-C036990,O=C(O)C1CCCCC1C(=O)Nc1cnc2ccccc2c1,train,8,0,1,171546 +pos,POS-C036992,O=C(O)C1CCCCC1n1cccn1,train,8,0,1,502969 +pos,POS-C036994,O=C(O)C1CCCCN1,train,8,0,1,500845 +pos,POS-C036995,O=C(O)C1CCCCN1C(=O)C1CC=CC1,train,8,0,1,30929 +pos,POS-C036998,O=C(O)C1CCCCN1C(=O)OCc1ccccc1,train,3,0,1,70457 +pos,POS-C036999,O=C(O)C1CCCCN1C(=O)c1ccc(=O)[nH]c1,train,5,0,1,26804 +pos,POS-C037001,O=C(O)C1CCCCN1C(=O)c1ccccc1,train,8,0,1,44305 +pos,POS-C037002,O=C(O)C1CCCCN1C(=O)c1cccnc1,train,8,0,1,449955 +pos,POS-C037003,O=C(O)C1CCCCN1C(=O)c1ccco1,train,5,0,1,15117 +pos,POS-C037004,O=C(O)C1CCCCN1Cc1ccc(F)cc1,train,8,0,1,45272 +pos,POS-C037005,O=C(O)C1CCCCN1Cc1cn(Cc2ccccc2)nn1,train,5,0,1,519333 +pos,POS-C037006,O=C(O)C1CCCCN1O,train,5,0,1,428701 +pos,POS-C037008,O=C(O)C1CCCCN1S(=O)(=O)c1cccs1,train,5,0,1,4124 +pos,POS-C037009,O=C(O)C1CCCN(C(=O)C2CC2)C1,train,8,0,1,447135 +pos,POS-C037010,O=C(O)C1CCCN(C(=O)C2CC23CCOCC3)C1,train,8,0,1,77604 +pos,POS-C037011,O=C(O)C1CCCN(C(=O)C2CC=CC2)C1,train,8,0,1,30895 +pos,POS-C037012,O=C(O)C1CCCN(C(=O)C2CCCc3c(O)cccc32)C1,train,5,0,1,185613 +pos,POS-C037013,O=C(O)C1CCCN(C(=O)N2CCCC2)C1,train,8,0,1,448463 +pos,POS-C037014,O=C(O)C1CCCN(C(=O)NC2CCCC2)C1,train,8,0,1,506332 +pos,POS-C037016,O=C(O)C1CCCN(C(=O)OCc2ccccc2)C1,train,5,0,1,70447 +pos,POS-C037017,O=C(O)C1CCCN(C(=O)c2c(F)cccc2Cl)C1,train,8,0,1,39460 +pos,POS-C037018,O=C(O)C1CCCN(C(=O)c2cc(Cl)ccc2F)C1,train,8,0,1,39512 +pos,POS-C037022,O=C(O)C1CCCN(C(=O)c2ccccc2)C1,train,8,0,1,44345 +pos,POS-C037023,O=C(O)C1CCCN(C(=O)c2ccccc2F)C1,train,8,0,1,41849 +pos,POS-C037025,O=C(O)C1CCCN(C(=O)c2ccco2)C1,train,8,0,1,15100 +pos,POS-C037026,O=C(O)C1CCCN(C(=O)c2ccnc(OC3CCOC3)c2)C1,train,5,0,1,143044 +pos,POS-C037027,O=C(O)C1CCCN(C(=O)c2ccncc2)C1,train,8,0,1,450013 +pos,POS-C037028,O=C(O)C1CCCN(C(=O)c2cnn(C(F)F)c2)C1,train,5,0,1,14205 +pos,POS-C037029,O=C(O)C1CCCN(C2CCCN(c3ccccc3)C2=O)C1,train,8,0,1,186718 +pos,POS-C037031,O=C(O)C1CCCN(Cc2ccccc2Cl)C1,train,8,0,1,44978 +pos,POS-C037032,O=C(O)C1CCCN(S(=O)(=O)N(Cc2ccccc2)C2CC2)C1,train,5,0,1,463944 +pos,POS-C037033,O=C(O)C1CCCN(S(=O)(=O)c2ccccc2)C1,train,5,0,1,28628 +pos,POS-C037034,O=C(O)C1CCCN(S(=O)(=O)c2cccs2)C1,train,5,0,1,4115 +pos,POS-C037035,O=C(O)C1CCCN(c2ccc(-c3ccc(F)cc3)nn2)C1,train,8,0,1,126512 +pos,POS-C037036,O=C(O)C1CCCN(c2ccccn2)C1,train,8,0,1,15669 +pos,POS-C037037,O=C(O)C1CCCN(c2cnccn2)C1,train,8,0,1,3194 +pos,POS-C037038,O=C(O)C1CCCN(c2nc(C3CC3)ns2)C1,train,8,0,1,16339 +pos,POS-C037039,O=C(O)C1CCCN(c2nc3ccccc3s2)C1,train,8,0,1,42144 +pos,POS-C037040,O=C(O)C1CCCN(c2ncccc2C(F)(F)F)C1,train,8,0,1,449504 +pos,POS-C037042,O=C(O)C1CCCN(c2ncccn2)C1,train,8,0,1,3260 +pos,POS-C037043,O=C(O)C1CCCN(c2nccs2)C1,train,9,0,1,441227 +pos,POS-C037044,O=C(O)C1CCCN(c2ncnc3sccc23)C1,train,6,0,1,25537 +pos,POS-C037045,O=C(O)C1CCCN1C(=O)C1CCCC1,train,8,0,1,18221 +pos,POS-C037047,O=C(O)C1CCCN1C(=O)NC1CCCCC1,train,8,0,1,506350 +pos,POS-C037048,O=C(O)C1CCCN1C(=O)Nc1cccc(Cl)c1,train,5,0,1,25047 +pos,POS-C037049,O=C(O)C1CCCN1C(=O)Nc1ccccc1,train,5,0,1,450078 +pos,POS-C037051,O=C(O)C1CCCN1C(=O)c1ccc(F)cc1,train,8,0,1,23849 +pos,POS-C037052,O=C(O)C1CCCN1C(=O)c1cccc(F)c1Cl,train,8,0,1,22264 +pos,POS-C037053,O=C(O)C1CCCN1C(=O)c1ccccc1,train,8,0,1,25984 +pos,POS-C037054,O=C(O)C1CCCN1C(=O)c1ccncc1,train,8,0,1,13360 +pos,POS-C037055,O=C(O)C1CCCN1C1CCNC1,train,5,0,1,443172 +pos,POS-C037056,O=C(O)C1CCCN1Cc1ccc(Cl)cc1,train,8,0,1,26319 +pos,POS-C037057,O=C(O)C1CCCN1Cc1ccc(F)cc1,train,8,0,1,26595 +pos,POS-C037058,O=C(O)C1CCCN1Cc1coc(-c2ccccc2C(F)(F)F)n1,train,8,0,1,123145 +pos,POS-C037061,O=C(O)C1CCCN1S(=O)(=O)c1cccc2cccc(Cl)c12,train,5,0,1,512748 +pos,POS-C037063,O=C(O)C1CCCN1c1ccccc1,train,8,0,1,14621 +pos,POS-C037064,O=C(O)C1CCCN1c1ncc(C(F)(F)F)cc1Cl,train,8,0,1,10209 +pos,POS-C037066,O=C(O)C1CCCN1c1ncnc2ccccc12,train,8,0,1,40267 +pos,POS-C037067,O=C(O)C1CCCN1c1ncnc2sccc12,train,8,0,1,504172 +pos,POS-C037068,O=C(O)C1CCCc2[nH]cnc21,train,8,0,1,435079 +pos,POS-C037069,O=C(O)C1CCCc2[nH]ncc21,train,8,0,1,435049 +pos,POS-C037071,O=C(O)C1CCCc2scnc21,train,5,0,1,438918 +pos,POS-C037072,O=C(O)C1CCCn2cc(C(F)(F)F)nc21,train,8,0,1,446114 +pos,POS-C037073,O=C(O)C1CCCn2ccnc21,train,5,0,1,435044 +pos,POS-C037074,O=C(O)C1CCCn2ncnc21,train,8,0,1,434389 +pos,POS-C037075,O=C(O)C1CCN(C(=O)C2CC2)CC1,train,8,0,1,447164 +pos,POS-C037076,O=C(O)C1CCN(C(=O)C2CC2c2ccc3ccccc3c2)C1,train,5,0,1,250601 +pos,POS-C037078,O=C(O)C1CCN(C(=O)N2CCC(Cc3ccccc3)CC2)CC1,train,8,0,1,268359 +pos,POS-C037080,O=C(O)C1CCN(C(=O)NC2CC2)CC1,train,8,0,1,5196 +pos,POS-C037081,O=C(O)C1CCN(C(=O)c2cc(-c3ccccc3)no2)C1,train,5,0,1,88045 +pos,POS-C037082,O=C(O)C1CCN(C(=O)c2cc(-c3ccccc3)ns2)C1,train,5,0,1,87930 +pos,POS-C037083,O=C(O)C1CCN(C(=O)c2cc(Cl)ccc2F)CC1,train,8,0,1,39499 +pos,POS-C037084,O=C(O)C1CCN(C(=O)c2ccc(C(F)(F)F)cn2)C1,train,10,0,1,505286 +pos,POS-C037085,O=C(O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1,train,8,0,1,41378 +pos,POS-C037086,O=C(O)C1CCN(C(=O)c2ccc(F)cc2)CC1,train,8,0,1,41888 +pos,POS-C037089,O=C(O)C1CCN(C(=O)c2cccc(-n3ccc(C(F)(F)F)n3)c2)C1,train,8,0,1,120533 +pos,POS-C037090,O=C(O)C1CCN(C(=O)c2ccccc2)CC1,train,8,0,1,44404 +pos,POS-C037091,O=C(O)C1CCN(C(=O)c2ccccn2)CC1,train,8,0,1,450042 +pos,POS-C037092,O=C(O)C1CCN(C(=O)c2cccnc2)CC1,train,8,0,1,449971 +pos,POS-C037093,O=C(O)C1CCN(C(=O)c2ccco2)CC1,train,8,0,1,15127 +pos,POS-C037094,O=C(O)C1CCN(CC(F)(F)F)C1,train,8,0,1,431204 +pos,POS-C037096,O=C(O)C1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1,train,5,0,1,147519 +pos,POS-C037097,O=C(O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1,train,17,0,2,449512 +pos,POS-C037098,O=C(O)C1CCN(c2ccc(Cl)cn2)CC1,train,8,0,1,14048 +pos,POS-C037099,O=C(O)C1CCN(c2ccc3nccnc3n2)CC1,train,5,0,1,42337 +pos,POS-C037100,O=C(O)C1CCN(c2cccc(Br)n2)CC1,train,5,0,1,13899 +pos,POS-C037101,O=C(O)C1CCN(c2ccccc2)C1,train,8,0,1,14796 +pos,POS-C037103,O=C(O)C1CCN(c2ccccc2F)C1,train,16,0,1,12799 +pos,POS-C037104,O=C(O)C1CCN(c2ccncc2)C1,train,5,0,1,2629 +pos,POS-C037105,O=C(O)C1CCN(c2cnccn2)CC1,train,8,0,1,3247 +pos,POS-C037106,O=C(O)C1CCN(c2nc3ccccc3s2)CC1,train,8,0,1,42131 +pos,POS-C037107,O=C(O)C1CCN(c2nccs2)CC1,train,8,0,1,441203 +pos,POS-C037109,O=C(O)C1CCN1C(=O)c1ccccc1,train,5,0,1,12223 +pos,POS-C037110,O=C(O)C1CCN1C1CCCC1,train,8,0,1,442820 +pos,POS-C037113,O=C(O)C1CCNc2cc(F)ccc21,train,5,0,1,210 +pos,POS-C037115,O=C(O)C1CCS(=O)(=O)C12CN(C(=O)CCc1ccccc1Cl)C2,train,5,0,1,133678 +pos,POS-C037117,O=C(O)C1CCc2cn[nH]c2C1,train,8,0,1,434889 +pos,POS-C037118,O=C(O)C1CCc2nccn21,train,7,0,1,433786 +pos,POS-C037119,O=C(O)C1CCc2ncncc2C1,train,8,0,1,559015 +pos,POS-C037121,O=C(O)C1CCc2nnc(C(F)F)n2C1,train,7,0,1,438749 +pos,POS-C037124,O=C(O)C1CCn2ccnc2C1,train,6,0,1,435073 +pos,POS-C037125,O=C(O)C1CCn2cncc2C1,train,8,0,1,435028 +pos,POS-C037126,O=C(O)C1CN(C(=O)C2CC23CC3)c2ccccc21,train,8,0,1,91549 +pos,POS-C037129,O=C(O)C1CN(C2CCCCC2)C1,train,8,0,1,447287 +pos,POS-C037131,O=C(O)C1CN(Cc2ccccc2)CC1C(F)(F)F,train,8,0,1,507391 +pos,POS-C037133,O=C(O)C1CN=C(c2ccccc2)NC1,train,8,0,1,13002 +pos,POS-C037137,O=C(O)C1CNc2ccccc21,train,5,0,1,446485 +pos,POS-C037139,O=C(O)C1CSC(Cc2ccc(F)cc2)C(=O)N1,train,8,0,1,23992 +pos,POS-C037140,O=C(O)C1CSC(Cc2ccccc2)C(=O)N1,train,8,0,1,505614 +pos,POS-C037142,O=C(O)C1CSC(c2ccccc2O)=N1,train,8,0,1,9925 +pos,POS-C037143,O=C(O)C1CSCN1,train,5,0,1,424768 +pos,POS-C037145,O=C(O)C1Cc2cccnc2C1,train,8,0,1,446477 +pos,POS-C037147,O=C(O)C1NCCC1C1CCCO1,train,8,0,1,443091 +pos,POS-C037148,O=C(O)C1NCCC1c1ccccc1,train,8,0,1,14613 +pos,POS-C037149,O=C(O)C1NCCOc2ccc(Br)cc21,train,5,0,1,36 +pos,POS-C037150,O=C(O)C1NCCc2sccc21,train,8,0,1,438910 +pos,POS-C037151,O=C(O)C1c2ccccc2CCN1C(=O)CCC1CCCO1,train,5,0,1,185608 +pos,POS-C037152,O=C(O)C1c2ccccc2OCCN1C(=O)C1CCC(F)(F)CC1,train,1,0,1,174381 +pos,POS-C037153,O=C(O)C1c2ccccc2OCCN1C(=O)Cn1nccn1,train,5,0,1,509622 +pos,POS-C037154,O=C(O)CC(=O)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@@H]1O,train,8,0,1,364206 +pos,POS-C037155,O=C(O)CC(=O)OC[C@H]1O[C@@H](Oc2cc(O)c3c(=O)c(-c4ccc(O)cc4)coc3c2)[C@H](O)[C@@H](O)[C@@H]1O,train,8,0,1,364175 +pos,POS-C037156,O=C(O)CC(=O)OC[C@H]1O[C@@H](Oc2cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@@H](O)[C@@H]1O,train,8,0,1,364193 +pos,POS-C037157,O=C(O)CC(=O)OC[C@H]1O[C@@H](Oc2ccc3c(c2)OC[C@H]2c4cc5c(cc4O[C@@H]32)OCO5)[C@H](O)[C@@H](O)[C@@H]1O,train,5,0,1,376331 +pos,POS-C037158,O=C(O)CC(CNC(=O)Cc1c[nH]c2ccccc12)c1ccc(Cl)cc1,train,5,0,1,279200 +pos,POS-C037159,O=C(O)CC(NC(=O)C1CCCC1)c1ccccn1,train,5,0,1,71585 +pos,POS-C037160,O=C(O)CC(NC(=O)Cn1c(=O)[nH]c2ccccc21)c1cccs1,train,5,0,1,124444 +pos,POS-C037161,O=C(O)CC(NC(=O)OCc1ccccc1)c1ccccc1,train,5,0,1,467655 +pos,POS-C037162,O=C(O)CC(NC(=O)c1ccc2c(c1)CCC(=O)N2)c1cccs1,train,5,0,1,164807 +pos,POS-C037164,O=C(O)CC(NC(=O)c1ccncc1)c1ccc(F)cc1F,train,8,0,1,83501 +pos,POS-C037166,O=C(O)CC(Nc1nc(-c2ccccc2)nc2ccccc12)C(=O)O,train,8,0,1,202160 +pos,POS-C037167,O=C(O)CC/C(=N/NC(=O)CCc1ccccc1)c1ccccc1,train,5,0,1,252719 +pos,POS-C037169,O=C(O)CC1(CNC(=O)CCc2c[nH]c3ccccc23)CCCCC1,train,5,0,1,296596 +pos,POS-C037171,O=C(O)CC1(NC(=O)C2CCc3cncn3C2)CCCOC1,train,8,0,1,459931 +pos,POS-C037174,O=C(O)CC1=NN(c2ccccc2)C(=O)C1,train,8,0,1,10841 +pos,POS-C037175,O=C(O)CC1=NNC(=O)C1,train,8,0,1,427635 +pos,POS-C037176,O=C(O)CC1C(=O)NCCN1Cc1c(F)cccc1Cl,train,5,0,1,451384 +pos,POS-C037177,O=C(O)CC1C(=O)NCCN1Cc1ccc(F)cc1Cl,train,8,0,1,451376 +pos,POS-C037178,O=C(O)CC1C(=O)NCCN1Cc1cccc(C(F)(F)F)c1,train,9,0,1,509763 +pos,POS-C037183,O=C(O)CC1CCC(=O)NC1,train,8,0,1,431550 +pos,POS-C037184,O=C(O)CC1CCC(c2ccc(-c3ccc(Nc4ccc(C(F)(F)F)nc4)cn3)cc2)CC1,train,5,0,1,375351 +pos,POS-C037186,O=C(O)CC1CCC2(CC1)CCN(c1cc(OC(F)(F)F)ccc1Cl)CC2,train,6,0,1,261181 +pos,POS-C037187,O=C(O)CC1CCCC(=O)N1,train,5,0,1,431509 +pos,POS-C037190,O=C(O)CC1CCCCN1C(=O)c1cncs1,train,5,0,1,15863 +pos,POS-C037191,O=C(O)CC1CCCCN1S(=O)(=O)c1ccc2c(c1)CCC2,train,5,0,1,147451 +pos,POS-C037192,O=C(O)CC1CCCCNC1=O,train,5,0,1,501768 +pos,POS-C037193,O=C(O)CC1CCCN(C(=O)CCc2ccccc2C(F)(F)F)C1,train,8,0,1,179103 +pos,POS-C037195,O=C(O)CC1CCCN(S(=O)(=O)c2ccccc2)C1,train,5,0,1,48020 +pos,POS-C037198,O=C(O)CC1CCCN1C(=O)CCn1ccnc1,train,5,0,1,30361 +pos,POS-C037199,O=C(O)CC1CCCN1C(=O)Cc1ccsc1,train,5,0,1,28437 +pos,POS-C037201,O=C(O)CC1CCCN1S(=O)(=O)c1cccc(C(F)(F)F)c1,train,5,0,1,451444 +pos,POS-C037202,O=C(O)CC1CCCc2c1[nH]c1ccccc21,train,8,0,1,64764 +pos,POS-C037204,O=C(O)CC1CCN(C(=O)C2CCC=CCC2)CC1,train,5,0,1,113220 +pos,POS-C037206,O=C(O)CC1CCN(C(=O)CCc2ccsc2)CC1,train,5,0,1,74608 +pos,POS-C037207,O=C(O)CC1CCN(C(=O)Cc2cccs2)CC1,train,5,0,1,47727 +pos,POS-C037210,O=C(O)CC1CCn2cncc2C1,train,8,0,1,441146 +pos,POS-C037211,O=C(O)CC1CN(C(=O)C2Cc3ccccc32)CCO1,train,5,0,1,97867 +pos,POS-C037212,O=C(O)CC1CN(C(=O)c2cc3ccccc3[nH]2)CCO1,train,5,0,1,93658 +pos,POS-C037213,O=C(O)CC1CN(C(=O)c2cncn2-c2ccccc2)CCO1,train,8,0,1,131223 +pos,POS-C037214,O=C(O)CC1CN(S(=O)(=O)c2cccnc2)CCO1,train,5,0,1,15945 +pos,POS-C037215,O=C(O)CC1CNc2ccccc21,train,8,0,1,1679 +pos,POS-C037217,O=C(O)CC1COCCN1C(=O)Cc1ccncc1,train,8,0,1,45628 +pos,POS-C037218,O=C(O)CC1COCCN1C(=O)c1ccc(Cl)cn1,train,5,0,1,25057 +pos,POS-C037219,O=C(O)CC1COCCN1C(=O)c1cccs1,train,5,0,1,15185 +pos,POS-C037220,O=C(O)CC1COCCN1C(=O)c1ccsc1,train,5,0,1,15180 +pos,POS-C037222,O=C(O)CC1NCCc2ccccc21,train,8,0,1,14694 +pos,POS-C037223,O=C(O)CC1SC(N2CCCC2)=NC1=O,train,8,0,1,441327 +pos,POS-C037224,O=C(O)CC1SC(Nc2ccccc2)=NC1=O,train,5,0,1,10854 +pos,POS-C037225,O=C(O)CCC(=O)N1CCOC(c2ccc(F)cc2)C1,train,5,0,1,66289 +pos,POS-C037226,O=C(O)CCC(=O)N1CCc2[nH]cnc2C1c1cccc2[nH]ccc12,train,5,0,1,529313 +pos,POS-C037227,O=C(O)CCC(=O)N1CCc2sccc2C1,train,5,0,1,15048 +pos,POS-C037230,O=C(O)CCC(=O)Nc1ccc(Br)c2cccnc12,train,5,0,1,36372 +pos,POS-C037231,O=C(O)CCC(=O)Nc1ccc(Br)cn1,train,15,0,1,445945 +pos,POS-C037233,O=C(O)CCC(=O)Nc1ccc(OCCOc2ccccc2)cc1,train,5,0,1,215827 +pos,POS-C037234,O=C(O)CCC(=O)Nc1ccc(Oc2ccc3c(c2)OCO3)cc1,train,8,0,1,163039 +pos,POS-C037237,O=C(O)CCC(=O)Nc1cccc(OCCc2ccccc2)c1,train,5,0,1,215717 +pos,POS-C037239,O=C(O)CCC(CP(=O)(O)O)C(=O)O,train,5,0,1,428772 +pos,POS-C037240,O=C(O)CCC(Nc1ncnc2ccccc12)C(=O)O,train,5,0,1,40559 +pos,POS-C037241,O=C(O)CCC1(c2ccccc2)NC(=O)NC1=O,train,5,0,1,24537 +pos,POS-C037242,O=C(O)CCC1=NCCCN1,train,5,0,1,431717 +pos,POS-C037245,O=C(O)CCC1CCCCN1C(=O)NCc1cccc(Cl)c1,train,5,0,1,144781 +pos,POS-C037248,O=C(O)CCC1CCCN(C(=O)CCn2cncn2)C1,train,5,0,1,51598 +pos,POS-C037250,O=C(O)CCC1CCCN(C(=O)CNC(=O)c2cccs2)C1,train,5,0,1,106021 +pos,POS-C037251,O=C(O)CCC1CCCN(C(=O)Nc2cncc(F)c2)C1,train,5,0,1,71260 +pos,POS-C037253,O=C(O)CCC1CCCN(S(=O)(=O)CCC2CCC2)C1,train,5,0,1,79715 +pos,POS-C037255,O=C(O)CCC1CCN(C(=O)CCc2cccs2)CC1,train,8,0,1,109429 +pos,POS-C037257,O=C(O)CCC1CCN(C(=O)c2cn[nH]c2)CC1,train,5,0,1,30304 +pos,POS-C037258,O=C(O)CCC1CCN(S(=O)(=O)N2CCOCC2)C1,train,5,0,1,19110 +pos,POS-C037262,O=C(O)CCCCCC(=O)N/N=C/c1ccccc1C(=O)O,train,5,0,1,99716 +pos,POS-C037263,O=C(O)CCCCCCCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2,train,8,0,1,361250 +pos,POS-C037264,O=C(O)CCCCCCCCCCCNC(=O)NC1CCCCC1,train,8,0,1,273314 +pos,POS-C037266,O=C(O)CCCCCCCNC(=O)c1ccccc1O,train,5,0,1,109506 +pos,POS-C037268,O=C(O)CCCCN(CCc1ccccc1OCc1ccc(CCc2ccccc2)cc1)Cc1ccc(C(=O)O)cc1,train,16,0,1,415904 +pos,POS-C037269,O=C(O)CCCCNC(=O)C1CCc2ncncc2C1,train,5,0,1,73662 +pos,POS-C037270,O=C(O)CCCCNC(=O)COc1ccc(Cl)c2cccnc12,train,8,0,1,129586 +pos,POS-C037271,O=C(O)CCCCNC(=O)c1cc(F)ccc1F,train,5,0,1,25224 +pos,POS-C037272,O=C(O)CCCCNC(=O)c1ccc(-c2ccn[nH]2)cc1,train,5,0,1,96647 +pos,POS-C037273,O=C(O)CCCCNC(=O)c1ccc2nccnc2c1,train,5,0,1,454158 +pos,POS-C037274,O=C(O)CCCCNC(=O)c1occc1-c1ccccc1,train,5,0,1,132725 +pos,POS-C037275,O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21,train,13,0,1,503250 +pos,POS-C037276,O=C(O)CCCC[C@H]1[C@H]2NC(=O)N[C@H]2CS1(=O)=O,train,5,0,1,5325 +pos,POS-C037277,O=C(O)CCCN1CCC(O[C@@H](c2ccc(Cl)cc2)c2ccccn2)CC1,train,37,0,1,319311 +pos,POS-C037278,O=C(O)CCCN1CCOC(c2ccc(OC(F)F)cc2)C1,train,8,0,1,102211 +pos,POS-C037279,O=C(O)CCCNC(=O)[C@H](Cc1ccccc1)NC(=O)COc1ccc2c3c(c(=O)oc2c1)CCC3,train,5,0,1,392458 +pos,POS-C037281,O=C(O)CCCNc1nc2ccccc2o1,train,8,0,1,13191 +pos,POS-C037282,O=C(O)CCCc1ccc(N(CCCl)CCCl)cc1,train,8,0,1,72919 +pos,POS-C037283,O=C(O)CCCc1nc(-c2ccc(Cl)c(Cl)c2)c(-c2ccccc2)o1,train,8,0,1,477813 +pos,POS-C037284,O=C(O)CCN(C(=O)c1cccc2scnc12)C1CCOCC1,train,5,0,1,135093 +pos,POS-C037286,O=C(O)CCN(C(=O)c1nccc2occc12)C1CCOCC1,train,5,0,1,517922 +pos,POS-C037289,O=C(O)CCN(CC1CCCO1)C(=O)c1ccc2[nH]ncc2c1,train,5,0,1,139077 +pos,POS-C037290,O=C(O)CCN(CC1CCCO1)C(=O)c1cnn2cccc(Cl)c12,train,5,0,1,133392 +pos,POS-C037293,O=C(O)CCN(Cc1ccccc1)C(=O)c1ccnnc1,train,8,0,1,90727 +pos,POS-C037295,O=C(O)CCN1C(=O)CCc2ccccc21,train,8,0,1,26014 +pos,POS-C037296,O=C(O)CCN1C(=O)CSc2ccccc21,train,5,0,1,12253 +pos,POS-C037297,O=C(O)CCN1C(=O)c2cccnc2C1=O,train,5,0,1,8539 +pos,POS-C037299,O=C(O)CCN1CCCS1(=O)=O,train,5,0,1,428752 +pos,POS-C037300,O=C(O)CCN1CCN(C(=O)c2cccc3ccccc23)CC1,train,5,0,1,217366 +pos,POS-C037301,O=C(O)CCN1CCc2ccccc2C1c1cccs1,train,8,0,1,132486 +pos,POS-C037302,O=C(O)CCN1Cc2ccccc2C1=O,train,8,0,1,12159 +pos,POS-C037303,O=C(O)CCNC(=O)N1CCN(C(=O)CCc2c[nH]c3ccccc23)CC1,train,5,0,1,265659 +pos,POS-C037304,O=C(O)CCNC(=O)c1cc2c(s1)CCCCC2,train,5,0,1,47732 +pos,POS-C037306,O=C(O)CCNC(=O)c1ccc(N=Nc2ccc(O)c(C(=O)O)c2)cc1,train,8,0,1,162421 +pos,POS-C037308,O=C(O)CCNC(=O)c1ccc2c(c1)OCC(=O)N2,train,5,0,1,24562 +pos,POS-C037312,O=C(O)CCNc1cc(N2CCc3ccccc3CC2)nc(-c2ccccn2)n1,train,5,0,1,336523 +pos,POS-C037314,O=C(O)CCSC(SCCc1ccccc1)c1ccc(/C=C/c2ccnc3cc(Cl)ccc23)cc1,train,5,0,1,401854 +pos,POS-C037315,O=C(O)CCSc1nc2ccccc2n1C1CCCCC1,train,9,0,1,142292 +pos,POS-C037317,O=C(O)CCSc1nnc(-c2cccc3ccccc23)o1,train,10,0,1,84048 +pos,POS-C037318,O=C(O)CC[C@H](NC(=O)CCn1nnc2ccccc2c1=O)C(=O)O,train,5,0,1,94380 +pos,POS-C037320,O=C(O)CCc1cc(C(=O)c2ccc(OC3CCCC3)cc2O)ccc1OCc1ccc2c(=O)[nH]oc2c1,train,8,0,1,553299 +pos,POS-C037323,O=C(O)CCc1ccc(NCc2cccc(Oc3ccccc3)c2)cc1,train,5,0,1,333156 +pos,POS-C037324,O=C(O)CCc1ccc2ccccc2n1,train,8,0,1,22984 +pos,POS-C037325,O=C(O)CCc1ccc2cccnc2c1,train,8,0,1,22992 +pos,POS-C037326,O=C(O)CCc1ccnc2ccccc12,train,8,0,1,23045 +pos,POS-C037331,O=C(O)CCc1cnco1,train,5,0,1,557621 +pos,POS-C037332,O=C(O)CCc1cscn1,train,7,0,1,430236 +pos,POS-C037333,O=C(O)CCc1nc(-c2ccccc2)c(-c2ccccc2)o1,train,16,0,1,202644 +pos,POS-C037334,O=C(O)CCc1nc2c(=O)[nH]c(SCC(=O)Nc3cccc(Cl)c3)nc2[nH]c1=O,train,5,0,1,521891 +pos,POS-C037335,O=C(O)CCc1nc2c(Cl)cccc2[nH]1,train,8,0,1,8843 +pos,POS-C037336,O=C(O)CCc1nc2c(F)cccc2[nH]1,train,8,0,1,503427 +pos,POS-C037337,O=C(O)CCc1nc2cc(C(F)(F)F)ccc2s1,train,8,0,1,19981 +pos,POS-C037340,O=C(O)CCc1nc2ccccc2[nH]c1=O,train,5,0,1,10766 +pos,POS-C037342,O=C(O)CCc1nc2ccccc2s1,train,8,0,1,9744 +pos,POS-C037343,O=C(O)CCc1nccc2c1[nH]c1ccccc12,train,7,0,1,509058 +pos,POS-C037345,O=C(O)CCn1c(SCCc2ccccc2)nc2ccccc21,train,8,0,1,210021 +pos,POS-C037346,O=C(O)CCn1c2c(c3ccccc31)C[C@H](NS(=O)(=O)c1ccc(F)cc1)CC2,train,13,0,1,486739 +pos,POS-C037348,O=C(O)CCn1ccc2ccccc21,train,5,0,1,447857 +pos,POS-C037349,O=C(O)CCn1ccccc1=O,train,5,0,1,439159 +pos,POS-C037350,O=C(O)CCn1cccn1,train,8,0,1,430406 +pos,POS-C037351,O=C(O)CCn1ccnc1,train,8,0,1,430511 +pos,POS-C037352,O=C(O)CCn1ccnn1,train,8,0,1,427729 +pos,POS-C037353,O=C(O)CCn1cnc2cc(F)c(F)cc21,train,8,0,1,7792 +pos,POS-C037355,O=C(O)CCn1cnc2ccccc2c1=O,train,8,0,1,10663 +pos,POS-C037356,O=C(O)CCn1cnc2ccsc2c1=O,train,8,0,1,445829 +pos,POS-C037357,O=C(O)CCn1cnccc1=O,train,8,0,1,433890 +pos,POS-C037358,O=C(O)CCn1cncn1,train,5,0,1,427703 +pos,POS-C037359,O=C(O)CCn1nc2ccccn2c1=O,train,5,0,1,446433 +pos,POS-C037361,O=C(O)CCn1ncc2c1CCCC2,train,9,0,1,502955 +pos,POS-C037362,O=C(O)CCn1sc2ccccc2c1=O,train,8,0,1,9906 +pos,POS-C037363,O=C(O)CN(C(=O)C1CCCC(C(F)(F)F)C1)C1CC1,train,5,0,1,48658 +pos,POS-C037365,O=C(O)CN(C(=O)c1ccnc2cc(Cl)ccc12)C1CC1,train,7,0,1,456112 +pos,POS-C037366,O=C(O)CN(CC(=O)O)c1ccccc1OCCOc1ccccc1N(CC(=O)O)CC(=O)O,train,7,0,1,337387 +pos,POS-C037367,O=C(O)CN(CC1CC1)C(=O)Cc1ccc(Cl)cc1,train,5,0,1,65527 +pos,POS-C037368,O=C(O)CN(CC1CC1)C(=O)Cn1ccc(=O)[nH]c1=O,train,5,0,1,27920 +pos,POS-C037369,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,train,10,0,1,5335 +pos,POS-C037370,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O,train,5,0,1,78585 +pos,POS-C037372,O=C(O)CN(Cc1ccc(Cl)cc1)C(=O)c1ccnnc1,train,5,0,1,57360 +pos,POS-C037373,O=C(O)CN(Cc1ccccn1)S(=O)(=O)c1cccc(Cl)c1,train,5,0,1,58951 +pos,POS-C037374,O=C(O)CN1C(=O)CCCc2ccccc21,train,8,0,1,25861 +pos,POS-C037376,O=C(O)CN1C(=O)CCc2ccccc21,train,5,0,1,12149 +pos,POS-C037379,O=C(O)CN1CC(C(F)(F)F)CCC1=O,train,5,0,1,434804 +pos,POS-C037380,O=C(O)CN1CCC(NS(=O)(=O)c2cc(F)cc(Cl)c2)CC1,train,5,0,1,44880 +pos,POS-C037381,O=C(O)CN1CCC(c2ccccc2)NC1=O,train,8,0,1,450060 +pos,POS-C037382,O=C(O)CN1CCCC1,train,8,0,1,500804 +pos,POS-C037383,O=C(O)CN1CCCCC1=O,train,5,0,1,431563 +pos,POS-C037384,O=C(O)CN1CCCCCC1=O,train,5,0,1,501750 +pos,POS-C037385,O=C(O)CN1CCCCCCC1=O,train,8,0,1,443038 +pos,POS-C037386,O=C(O)CN1CCCN(C(=O)OCc2ccccc2)CC1,train,8,0,1,105974 +pos,POS-C037387,O=C(O)CN1CCCN(c2ccccc2)CC1,train,8,0,1,48741 +pos,POS-C037388,O=C(O)CN1CCCNC1=O,train,8,0,1,557354 +pos,POS-C037389,O=C(O)CN1CCN(C2CC2)C1=O,train,8,0,1,435793 +pos,POS-C037392,O=C(O)CN1CCn2ccnc2C1,train,8,0,1,435328 +pos,POS-C037393,O=C(O)CN1Cc2ccccc2C1,train,5,0,1,1763 +pos,POS-C037394,O=C(O)CN1Cc2ccccc2C1=O,train,8,0,1,9834 +pos,POS-C037395,O=C(O)CN1N=C(C(F)(F)F)CC1=O,train,5,0,1,429640 +pos,POS-C037398,O=C(O)CNC(=O)C1CCC1,train,5,0,1,431540 +pos,POS-C037400,O=C(O)CNC(=O)C1CCCCC1,train,5,0,1,442999 +pos,POS-C037402,O=C(O)CNC(=O)CC1S/C(=N\N=C\c2c(-c3ccccc3)[nH]c3ccccc23)NC1=O,train,8,0,1,330772 +pos,POS-C037403,O=C(O)CNC(=O)CCc1ccccc1,train,5,0,1,15030 +pos,POS-C037404,O=C(O)CNC(=O)CN1CCC(c2nc3cc(Cl)ccc3o2)CC1,train,8,0,1,133397 +pos,POS-C037406,O=C(O)CNC(=O)Cc1ccc(NC(=O)C2CCCCO2)cc1,train,5,0,1,143034 +pos,POS-C037407,O=C(O)CNC(=O)Cc1ccc(O)cc1,train,5,0,1,2240 +pos,POS-C037409,O=C(O)CNC(=O)NC1CCCCC1,train,5,0,1,559296 +pos,POS-C037410,O=C(O)CNC(=O)Nc1cccc(Cl)c1,train,5,0,1,446037 +pos,POS-C037412,O=C(O)CNC(=O)Nc1ccccc1F,train,5,0,1,446172 +pos,POS-C037413,O=C(O)CNC(=O)[C@@H]1CCCN1,train,5,0,1,431736 +pos,POS-C037414,O=C(O)CNC(=O)c1c(-c2ccccc2)oc2ccc(OCc3ccccc3)cc12,train,5,0,1,362115 +pos,POS-C037415,O=C(O)CNC(=O)c1c(=O)cc(CCc2ccccc2)n2[nH]cnc12,train,16,0,1,165322 +pos,POS-C037416,O=C(O)CNC(=O)c1c(F)cccc1Cl,train,5,0,1,444499 +pos,POS-C037417,O=C(O)CNC(=O)c1c(F)cccc1F,train,5,0,1,444580 +pos,POS-C037418,O=C(O)CNC(=O)c1c(O)c2ccccc2n(Cc2ccccc2)c1=O,train,10,0,1,241765 +pos,POS-C037419,O=C(O)CNC(=O)c1c(O)c2ccccc2n(OCC2CC2)c1=O,train,5,0,1,127758 +pos,POS-C037421,O=C(O)CNC(=O)c1cc2c(s1)CCCC2,train,5,0,1,15053 +pos,POS-C037422,O=C(O)CNC(=O)c1ccc(NC(=O)CC2C=CCC2)cc1,train,5,0,1,517774 +pos,POS-C037424,O=C(O)CNC(=O)c1ccc2sccc2c1,train,5,0,1,21388 +pos,POS-C037425,O=C(O)CNC(=O)c1ccccc1,train,10,0,1,446566 +pos,POS-C037427,O=C(O)CNC(=O)c1ccccc1F,train,5,0,1,559982 +pos,POS-C037428,O=C(O)CNC(=O)c1ccccn1,train,8,0,1,438360 +pos,POS-C037433,O=C(O)CNC1CCCCC1,train,8,0,1,501970 +pos,POS-C037434,O=C(O)CNC1Cc2ccccc2C1,train,5,0,1,14629 +pos,POS-C037435,O=C(O)CNS(=O)(=O)C1CN(C(=O)c2ccccc2)C1,train,5,0,1,26884 +pos,POS-C037436,O=C(O)CN[C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1ccc(Cl)c(Cl)c1,train,4,0,1,24962 +pos,POS-C037437,O=C(O)CNc1ccc(C(F)(F)F)cn1,train,8,0,1,437871 +pos,POS-C037438,O=C(O)CNc1ccc(Cl)cc1,train,8,0,1,438245 +pos,POS-C037439,O=C(O)CNc1cccc(C(F)(F)F)c1,train,8,0,1,559928 +pos,POS-C037443,O=C(O)CNc1nc(C(F)(F)F)nc2ccccc12,train,8,0,1,19955 +pos,POS-C037444,O=C(O)CNc1nc2ccccc2s1,train,8,0,1,445613 +pos,POS-C037445,O=C(O)CNc1ncccn1,train,5,0,1,430160 +pos,POS-C037446,O=C(O)CNc1ncnc2ccccc12,train,8,0,1,9469 +pos,POS-C037447,O=C(O)CNc1ncnc2sc3c(c12)CCCC3,train,8,0,1,25521 +pos,POS-C037448,O=C(O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl,train,10,0,1,461156 +pos,POS-C037450,O=C(O)COCC1CCC(COC(=O)N(c2ccccc2)c2ccc(Cl)cc2)CC1,train,5,0,1,355538 +pos,POS-C037452,O=C(O)COCCN1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1,train,13,0,1,319306 +pos,POS-C037453,O=C(O)COc1ccc(C(=O)N2CC=CCC2)cc1,train,5,0,1,64942 +pos,POS-C037454,O=C(O)COc1ccc(NC(=O)CC2CCS(=O)(=O)C2)cc1Cl,train,5,0,1,65642 +pos,POS-C037456,O=C(O)COc1ccc2c(=O)c3ccccc3oc2c1,train,5,0,1,81694 +pos,POS-C037457,O=C(O)COc1ccc2ccc(=O)oc2c1,train,5,0,1,20323 +pos,POS-C037458,O=C(O)COc1cccc(C(=O)N2CCCC3(CCOCC3)C2)c1,train,8,0,1,229963 +pos,POS-C037461,O=C(O)COc1cccc2cccnc12,train,8,0,1,21222 +pos,POS-C037462,O=C(O)COc1ccccc1C(Nc1ccccn1)c1cc(Cl)c2cccnc2c1O,train,5,0,1,546777 +pos,POS-C037464,O=C(O)CP(=O)(O)O,train,4,0,1,404830 +pos,POS-C037465,O=C(O)CS(=O)(=O)CCN1CCC(c2nc3ccccc3s2)CC1,train,5,0,1,519008 +pos,POS-C037466,O=C(O)CS(=O)(=O)CCN1CCN(c2ccc(F)cc2)CC1,train,8,0,1,73283 +pos,POS-C037467,O=C(O)CSCC(=O)NC1CCSC1=O,train,5,0,1,558286 +pos,POS-C037470,O=C(O)CSc1nnc(-c2ccc(F)cc2)n1CC1CCCO1,train,8,0,1,92987 +pos,POS-C037471,O=C(O)CSc1nnc(-c2ccc3c(c2)OCO3)o1,train,8,0,1,504902 +pos,POS-C037472,O=C(O)CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12,train,26,0,1,158438 +pos,POS-C037474,O=C(O)C[C@H](C(=O)O)[C@H]1c2c(cc(O)c(O)c2O)C(=O)O[C@@H]1C(=O)O,train,5,0,1,453549 +pos,POS-C037476,O=C(O)C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1,train,13,0,1,494871 +pos,POS-C037477,O=C(O)C[C@H]1CCc2c1[nH]c1ccc(OCc3ccc(C4CCCC4)c(C(F)(F)F)c3)cc21,train,5,0,1,550946 +pos,POS-C037479,O=C(O)Cc1[nH]nc2ccccc12,train,8,0,1,445318 +pos,POS-C037481,O=C(O)Cc1c[nH]c2ncccc12,train,8,0,1,445326 +pos,POS-C037482,O=C(O)Cc1cc(-c2ccccc2)on1,train,5,0,1,21196 +pos,POS-C037483,O=C(O)Cc1cc(=O)n(-c2ccc(F)cc2)[nH]1,train,8,0,1,448703 +pos,POS-C037484,O=C(O)Cc1cc(C2CC2)no1,train,5,0,1,439087 +pos,POS-C037486,O=C(O)Cc1cc2ccccc2c(=O)o1,train,5,0,1,20290 +pos,POS-C037489,O=C(O)Cc1ccc(=O)[nH]c1,train,8,0,1,433457 +pos,POS-C037491,O=C(O)Cc1ccc(F)cn1,train,5,0,1,432824 +pos,POS-C037492,O=C(O)Cc1ccc(N2CCCC2=O)cc1,train,8,0,1,26039 +pos,POS-C037494,O=C(O)Cc1ccc(Nc2nccc(Nc3ccc(O)c(C(=O)O)c3)n2)cc1,train,8,0,1,532822 +pos,POS-C037495,O=C(O)Cc1ccc2[nH]c(=O)[nH]c2c1,train,5,0,1,445735 +pos,POS-C037496,O=C(O)Cc1ccc2[nH]ncc2c1,train,8,0,1,445418 +pos,POS-C037497,O=C(O)Cc1ccc2c(c1)NCC2,train,8,0,1,1755 +pos,POS-C037498,O=C(O)Cc1ccc2cn[nH]c2c1,train,8,0,1,445310 +pos,POS-C037502,O=C(O)Cc1ccc2oc(-c3ccc(NC(=O)/C=C/c4ccc(Br)cc4)c(F)c3)nc2c1,train,4,0,1,361502 +pos,POS-C037503,O=C(O)Cc1cccc(-c2cc(CCCCCCc3ccc(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)c(-c4cccc(CC(=O)O)c4)c3)ccc2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)c1,train,5,0,1,422866 +pos,POS-C037504,O=C(O)Cc1cccc(C(=O)Nc2ncc(CC3CCCO3)s2)c1,train,5,0,1,171756 +pos,POS-C037505,O=C(O)Cc1cccc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)c1,train,8,0,1,412376 +pos,POS-C037506,O=C(O)Cc1cccc(S(=O)(=O)N2CCC(C3CCCC3)C2)c1,train,5,0,1,526292 +pos,POS-C037507,O=C(O)Cc1cccc2cccnc12,train,8,0,1,448831 +pos,POS-C037508,O=C(O)Cc1cccc2oc(-c3ccccc3)nc12,train,8,0,1,82964 +pos,POS-C037509,O=C(O)Cc1ccccc1N1CCCC1,train,8,0,1,28208 +pos,POS-C037510,O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl,train,13,0,1,56115 +pos,POS-C037511,O=C(O)Cc1ccn(-c2ccc(F)cc2)n1,train,8,0,1,505069 +pos,POS-C037515,O=C(O)Cc1cn[nH]c1-c1ccccc1,train,9,0,1,503875 +pos,POS-C037517,O=C(O)Cc1cnc[nH]1,train,5,0,1,557241 +pos,POS-C037519,O=C(O)Cc1cncc2ccccc12,train,8,0,1,448782 +pos,POS-C037520,O=C(O)Cc1cncs1,train,8,0,1,427543 +pos,POS-C037522,O=C(O)Cc1cnn2ccccc12,train,8,0,1,445342 +pos,POS-C037524,O=C(O)Cc1coc(-c2ccc(F)c(F)c2)n1,train,8,0,1,19627 +pos,POS-C037525,O=C(O)Cc1coc(-c2ccc(F)cc2)n1,train,8,0,1,20132 +pos,POS-C037526,O=C(O)Cc1csc(-c2ccc(F)c(F)c2)n1,train,8,0,1,19598 +pos,POS-C037527,O=C(O)Cc1csc(-c2ccc(F)cc2)n1,train,8,0,1,20108 +pos,POS-C037528,O=C(O)Cc1csc(-c2ccc(O)cc2)n1,train,8,0,1,21368 +pos,POS-C037529,O=C(O)Cc1csc(-c2cccc(C(F)(F)F)c2)n1,train,8,0,1,34627 +pos,POS-C037530,O=C(O)Cc1csc(-c2cccc(Cl)c2)n1,train,8,0,1,448604 +pos,POS-C037533,O=C(O)Cc1csc(-c2ccccn2)n1,train,8,0,1,8330 +pos,POS-C037534,O=C(O)Cc1csc(-c2ccco2)n1,train,8,0,1,444956 +pos,POS-C037535,O=C(O)Cc1csc(C2CCOC2)n1,train,8,0,1,440675 +pos,POS-C037537,O=C(O)Cc1csc(N2CCCC2=O)n1,train,8,0,1,439556 +pos,POS-C037538,O=C(O)Cc1csc2nccn12,train,8,0,1,432875 +pos,POS-C037539,O=C(O)Cc1csnn1,train,5,0,1,500200 +pos,POS-C037540,O=C(O)Cc1n[nH]c(=O)c2ccccc12,train,8,0,1,8469 +pos,POS-C037541,O=C(O)Cc1n[nH]c2c1CCCC2,train,8,0,1,441080 +pos,POS-C037542,O=C(O)Cc1nc(-c2ccccc2)cs1,train,8,0,1,20951 +pos,POS-C037545,O=C(O)Cc1nc2ncccn2n1,train,8,0,1,432934 +pos,POS-C037546,O=C(O)Cc1ncc(Cl)cc1Cl,train,5,0,1,432371 +pos,POS-C037549,O=C(O)Cc1nn(Cc2nc3cc(C(F)(F)F)ccc3s2)c(=O)c2nccnc12,train,5,0,1,155658 +pos,POS-C037550,O=C(O)Cc1nsc2ccccc12,train,5,0,1,444895 +pos,POS-C037551,O=C(O)Cc1occc1C(=O)N1CCc2ccccc2CC1,train,13,0,1,467617 +pos,POS-C037552,O=C(O)Cc1sc2nc3sccc3n2c1-c1ccc(Cl)cc1,train,6,0,1,115569 +pos,POS-C037553,O=C(O)Cc1scnc1-c1ccccc1,train,8,0,1,20959 +pos,POS-C037555,O=C(O)Cn1c(=O)[nH]c2ccccc21,train,5,0,1,445722 +pos,POS-C037557,O=C(O)Cn1c(SCCOc2cccc3ccccc23)nc2ccccc21,train,8,0,1,305486 +pos,POS-C037562,O=C(O)Cn1cc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)nn1,train,5,0,1,92340 +pos,POS-C037563,O=C(O)Cn1cc(C(F)(F)F)ccc1=O,train,5,0,1,437343 +pos,POS-C037564,O=C(O)Cn1cc(C2CC2)cn1,train,8,0,1,435036 +pos,POS-C037567,O=C(O)Cn1cc(NC(=O)C2CC(=O)N(C3CCCC3)C2)cn1,train,5,0,1,106802 +pos,POS-C037568,O=C(O)Cn1cc(NC(=O)C2CCC(F)(F)CC2)cn1,train,5,0,1,450160 +pos,POS-C037569,O=C(O)Cn1cc(NC(=O)C2CCCCO2)cn1,train,5,0,1,16538 +pos,POS-C037570,O=C(O)Cn1ccc(-c2ccccc2)n1,train,8,0,1,503672 +pos,POS-C037571,O=C(O)Cn1ccc(=O)c2ccccc21,train,7,0,1,21178 +pos,POS-C037573,O=C(O)Cn1ccc(NC(=O)c2ccc3c(c2)CCO3)n1,train,5,0,1,59598 +pos,POS-C037574,O=C(O)Cn1ccc(NC(=O)c2cnn(C3CCCCC3)c2)n1,train,8,0,1,104005 +pos,POS-C037575,O=C(O)Cn1ccc2cc(NC(=O)C3CC3)ccc21,train,7,0,1,61602 +pos,POS-C037576,O=C(O)Cn1ccc2ccccc2c1=O,train,8,0,1,21157 +pos,POS-C037577,O=C(O)Cn1ccccc1=O,train,5,0,1,433516 +pos,POS-C037578,O=C(O)Cn1cccn1,train,5,0,1,557200 +pos,POS-C037579,O=C(O)Cn1cccnc1=O,train,5,0,1,429866 +pos,POS-C037581,O=C(O)Cn1ccnn1,train,5,0,1,424696 +pos,POS-C037582,O=C(O)Cn1cnc(-c2ccccc2)n1,train,8,0,1,9493 +pos,POS-C037584,O=C(O)Cn1cnc2ccc(F)cc2c1=O,train,8,0,1,7101 +pos,POS-C037585,O=C(O)Cn1cnc2ccccc21,train,8,0,1,445426 +pos,POS-C037586,O=C(O)Cn1cnc2ccccc2c1=O,train,8,0,1,8438 +pos,POS-C037588,O=C(O)Cn1cnccc1=O,train,8,0,1,429876 +pos,POS-C037590,O=C(O)Cn1cnnc1,train,8,0,1,424688 +pos,POS-C037591,O=C(O)Cn1nc(-c2ccccc2)ccc1=O,train,8,0,1,21974 +pos,POS-C037593,O=C(O)Cn1nc(C(F)(F)F)c2c1CCCC2,train,8,0,1,1254 +pos,POS-C037594,O=C(O)Cn1nc(C(F)F)c2c1CCC2,train,8,0,1,439394 +pos,POS-C037595,O=C(O)Cn1nc2c(cc1=O)CCCCC2,train,8,0,1,15796 +pos,POS-C037596,O=C(O)Cn1nc2n(c1=O)CCCC2,train,8,0,1,435375 +pos,POS-C037597,O=C(O)Cn1nc2n(c1=O)CCCCC2,train,5,0,1,441772 +pos,POS-C037598,O=C(O)Cn1ncc2c(c1=O)CCCC2,train,8,0,1,446869 +pos,POS-C037600,O=C(O)Cn1ncc2ccccc2c1=O,train,5,0,1,8490 +pos,POS-C037601,O=C(O)Cn1ncc2cccnc21,train,8,0,1,438126 +pos,POS-C037603,O=C(O)Cn1nnc(-c2cc(N3CCC(Oc4cc(F)ccc4Br)CC3)no2)n1,train,5,0,1,163126 +pos,POS-C037604,O=C(O)Cn1nnc(-c2ccc(CN(CCCCOc3ccc(CN4CCCC4)cc3)CCc3ccccc3)cc2)n1,train,5,0,1,412834 +pos,POS-C037606,O=C(O)Cn1nnc2ccccc21,train,8,0,1,438160 +pos,POS-C037607,O=C(O)Cn1nnnc1C1CC1,train,5,0,1,430808 +pos,POS-C037609,O=C(O)Cn1sc2ccccc2c1=O,train,8,0,1,444948 +pos,POS-C037610,O=C(O)[C@@H](Cc1ccc(O)cc1)NS(=O)(=O)c1cncc(F)c1,train,5,0,1,59447 +pos,POS-C037611,O=C(O)[C@@H](Cc1ccccc1)NCc1c(O)ccc2c(-c3ccccc3)cc(=O)oc12,train,5,0,1,494620 +pos,POS-C037612,O=C(O)[C@@H](Cc1ccccc1)Nc1cc(-c2ccc(OCc3ccccc3)cc2)ncn1,train,8,0,1,383900 +pos,POS-C037613,O=C(O)[C@@H]1CCCCN1,train,5,0,1,500830 +pos,POS-C037614,O=C(O)[C@@H]1CCCC[C@@H]1N1CCCC1=O,train,8,0,1,18262 +pos,POS-C037615,O=C(O)[C@@H]1CCCC[C@@H]1n1cncn1,train,8,0,1,441708 +pos,POS-C037616,O=C(O)[C@@H]1CCCN(C(=O)OCc2ccccc2)N1,train,5,0,1,45715 +pos,POS-C037618,O=C(O)[C@@H]1CCCN1C(=O)Cc1ccc2c(c1)OCCO2,train,5,0,1,97919 +pos,POS-C037619,O=C(O)[C@@H]1CCCN1C(=O)c1ccccn1,train,8,0,1,13339 +pos,POS-C037620,O=C(O)[C@@H]1CCO[C@H]1c1nccn1-c1ccccc1,train,8,0,1,61634 +pos,POS-C037621,O=C(O)[C@@H]1CC[C@@H]2CN1C(=O)N2OCc1ccccc1,train,5,0,1,66694 +pos,POS-C037622,O=C(O)[C@@H]1CC[C@H](Cn2ccnc2)O1,train,8,0,1,441259 +pos,POS-C037623,O=C(O)[C@@H]1CC[C@H](NS(=O)(=O)N2CCCC2)C1,train,5,0,1,447327 +pos,POS-C037625,O=C(O)[C@@H]1CN(Cc2ccccc2)C[C@H]1c1ccccc1,train,8,0,1,215357 +pos,POS-C037626,O=C(O)[C@@H]1CNC[C@H]1c1ccc(F)cc1F,train,8,0,1,11305 +pos,POS-C037627,O=C(O)[C@@H]1CNC[C@H]1c1cccc(F)c1,train,5,0,1,12845 +pos,POS-C037628,O=C(O)[C@@H]1CNC[C@H]1c1ccccc1,train,8,0,1,14760 +pos,POS-C037634,O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)C(c2ccc(O)cc2)N1,train,5,0,1,204102 +pos,POS-C037637,O=C(O)[C@@H]1Cc2nc[nH]c2CN1,train,8,0,1,434415 +pos,POS-C037638,O=C(O)[C@H](CC(=O)N1C[C@H]2CCCC[C@H]2C1)Cc1ccccc1,train,12,0,1,535989 +pos,POS-C037639,O=C(O)[C@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(Br)cc1,train,1,0,1,522141 +pos,POS-C037640,O=C(O)[C@H](Cc1ccc(Nc2nccc3ccncc23)cc1)NC1=C(Br)C(=O)C12CCCCC2,train,5,0,1,384420 +pos,POS-C037643,O=C(O)[C@H](Cc1ccccc1)NC(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1,train,8,0,1,391904 +pos,POS-C037645,O=C(O)[C@H](Cc1ccccc1)Nc1ncccn1,train,5,0,1,40299 +pos,POS-C037647,O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F,train,8,0,1,279509 +pos,POS-C037649,O=C(O)[C@H]1CCCCN1,train,10,0,1,500812 +pos,POS-C037650,O=C(O)[C@H]1CCCCN1C(=O)c1sc2ncccc2c1Cl,train,5,0,1,58876 +pos,POS-C037651,O=C(O)[C@H]1CCCC[C@H]1C(=O)N1CCc2ccccc2[C@H]1CN1C(=O)c2ccccc2C1=O,train,5,0,1,385206 +pos,POS-C037652,O=C(O)[C@H]1CCCN(C(=O)CC(c2ccccc2)C(F)(F)F)C1,train,5,0,1,134099 +pos,POS-C037654,O=C(O)[C@H]1CCCN1C(=O)C1SCCc2sccc21,train,8,0,1,507598 +pos,POS-C037655,O=C(O)[C@H]1CCCN1C(=O)CCCCC(=O)N1CCC[C@@H]1C(=O)O,train,5,0,1,152673 +pos,POS-C037656,O=C(O)[C@H]1CCCN1S(=O)(=O)c1c(F)cccc1F,train,5,0,1,11352 +pos,POS-C037657,O=C(O)[C@H]1CCCN1S(=O)(=O)c1ccccc1,train,8,0,1,15272 +pos,POS-C037658,O=C(O)[C@H]1CCO[C@@H]1c1cncc(-c2cccc(Cn3cccn3)c2)c1,train,7,0,1,280212 +pos,POS-C037659,O=C(O)[C@H]1CC[C@@H](C2CCN(C(=O)C3(F)CCOCC3)CC2)O1,train,5,0,1,152359 +pos,POS-C037662,O=C(O)[C@H]1CC[C@H](c2ccccc2)N1,train,8,0,1,14634 +pos,POS-C037663,O=C(O)[C@H]1CN(C(=O)CCn2ccnn2)C[C@@H]1c1ccccc1,train,8,0,1,135726 +pos,POS-C037667,O=C(O)[C@H]1C[C@H]2OCC[C@H]2N1C(=O)[C@H]1C[C@H]2C=C[C@@H]1CC2,train,5,0,1,147391 +pos,POS-C037670,O=C(O)[C@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@@H]1O,train,10,0,1,306005 +pos,POS-C037671,O=C(O)[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@@H]1O,train,8,0,1,305992 +pos,POS-C037672,O=C(O)[C@H]1O[C@@H](Oc2c(O)cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc23)[C@H](O)[C@@H](O)[C@@H]1O,train,4,0,1,306042 +pos,POS-C037674,O=C(O)[C@H]1O[C@@H](Oc2cc(O)c3c(=O)cc(-c4ccc(O)c(O)c4)oc3c2)[C@H](O)[C@@H](O)[C@@H]1O,train,13,0,1,305963 +pos,POS-C037675,O=C(O)[C@H]1O[C@@H](Oc2cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@@H](O)[C@@H]1O,train,13,0,1,305880 +pos,POS-C037677,O=C(O)[C@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc(=O)c3c(O)c2O)[C@H](O)[C@@H](O)[C@@H]1O,train,18,0,1,305885 +pos,POS-C037678,O=C(O)[C@H]1[C@@H]2CC[C@@H](C2)[C@H]1NC(=O)[C@@H]1CCCO1,train,5,0,1,50740 +pos,POS-C037679,O=C(O)c1[nH]ccc1-c1ccccc1,train,5,0,1,448821 +pos,POS-C037680,O=C(O)c1c(-c2ccccc2)noc1C1CC1,train,5,0,1,37468 +pos,POS-C037683,O=C(O)c1c(C(F)F)nc2cnccn12,train,8,0,1,436829 +pos,POS-C037684,O=C(O)c1c(C(F)F)nc2n1CCCC2,train,7,0,1,439387 +pos,POS-C037686,O=C(O)c1c(F)ccc2c1CNCC2,train,8,0,1,202 +pos,POS-C037687,O=C(O)c1c(F)ccc2ccncc12,train,8,0,1,447451 +pos,POS-C037690,O=C(O)c1c(O)cc(=O)n2c1CCC2,train,5,0,1,446641 +pos,POS-C037691,O=C(O)c1c2c(nc3ccccc13)/C(=C/c1ccco1)CC2,train,7,0,1,199455 +pos,POS-C037693,O=C(O)c1c[nH]c(=O)c2ccccc12,train,5,0,1,7376 +pos,POS-C037694,O=C(O)c1c[nH]c2c(C(F)(F)F)cccc2c1=O,train,8,0,1,19482 +pos,POS-C037695,O=C(O)c1c[nH]c2c([N+](=O)[O-])cccc2c1=O,train,5,0,1,6570 +pos,POS-C037697,O=C(O)c1c[nH]c2cc(F)c(F)cc2c1=O,train,6,0,1,6234 +pos,POS-C037698,O=C(O)c1c[nH]c2ccc(Cl)cc2c1=O,train,6,0,1,6375 +pos,POS-C037699,O=C(O)c1c[nH]c2cccc(F)c12,train,5,0,1,444192 +pos,POS-C037701,O=C(O)c1c[nH]c2ccncc2c1=O,train,8,0,1,559485 +pos,POS-C037702,O=C(O)c1c[nH]c2ncccc12,train,8,0,1,437567 +pos,POS-C037705,O=C(O)c1c[nH]cc1-c1ccc2c(c1)OCCO2,train,5,0,1,506869 +pos,POS-C037707,O=C(O)c1c[nH]cc1-c1cnn(-c2ccccc2)c1,train,8,0,1,56642 +pos,POS-C037708,O=C(O)c1c[nH]ncc1=O,train,8,0,1,427308 +pos,POS-C037710,O=C(O)c1cc(-c2cc(C(=O)O)c3ccccc3n2)nc2ccccc12,train,18,0,2,273533 +pos,POS-C037711,O=C(O)c1cc(-c2ccc(F)cc2)n[nH]1,train,6,0,1,7034 +pos,POS-C037712,O=C(O)c1cc(-c2ccc3c(c2)CCO3)on1,train,5,0,1,506605 +pos,POS-C037713,O=C(O)c1cc(-c2ccc3c(c2)OCCO3)nc2ccccc12,train,5,0,1,199503 +pos,POS-C037714,O=C(O)c1cc(-c2ccccc2)n[nH]1,train,6,0,1,8075 +pos,POS-C037715,O=C(O)c1cc(-c2ccccc2)nc2ccccc12,train,7,0,1,116741 +pos,POS-C037716,O=C(O)c1cc(-c2ccccc2Cl)ncn1,train,8,0,1,448557 +pos,POS-C037717,O=C(O)c1cc(-c2ccccc2F)n[nH]1,train,7,0,1,6937 +pos,POS-C037718,O=C(O)c1cc(-c2ccccn2)ccc1Cl,train,8,0,1,34566 +pos,POS-C037720,O=C(O)c1cc(-c2cccnc2)nc2ccccc12,train,5,0,1,81214 +pos,POS-C037722,O=C(O)c1cc(-c2cccs2)[nH]n1,train,8,0,1,558775 +pos,POS-C037724,O=C(O)c1cc(-n2cccn2)ccn1,train,8,0,1,559875 +pos,POS-C037725,O=C(O)c1cc(-n2ccnc2)ccc1O,train,8,0,1,8461 +pos,POS-C037727,O=C(O)c1cc(=O)c2c(OCC(O)COc3cccc4oc(C(=O)O)cc(=O)c34)cccc2o1,train,10,0,1,347706 +pos,POS-C037728,O=C(O)c1cc(=O)c2ccc(Cl)cc2[nH]1,train,10,0,1,6404 +pos,POS-C037729,O=C(O)c1cc(=O)c2ccc(Cl)cc2o1,train,5,0,1,447396 +pos,POS-C037730,O=C(O)c1cc(=O)c2cccc(O)c2[nH]1,train,4,0,1,7526 +pos,POS-C037732,O=C(O)c1cc(=O)c2ccccc2o1,train,8,0,1,6585 +pos,POS-C037733,O=C(O)c1cc(=O)cc(C(=O)O)[nH]1,train,8,0,1,432719 +pos,POS-C037734,O=C(O)c1cc(=O)n(-c2ccccc2)[nH]1,train,6,0,1,8533 +pos,POS-C037735,O=C(O)c1cc(Br)cc(NCCCN2CCCC2)c1,train,5,0,1,454833 +pos,POS-C037736,O=C(O)c1cc(Br)cc(NCCCn2cccn2)c1,train,5,0,1,40993 +pos,POS-C037737,O=C(O)c1cc(Br)cc(NCCCn2ccnc2)c1,train,5,0,1,40983 +pos,POS-C037738,O=C(O)c1cc(C(=O)O)c(C(=O)N(Cc2cccc(Oc3ccccc3)c2)[C@H]2CCCc3ccccc32)cc1C(=O)O,train,13,0,1,412271 +pos,POS-C037740,O=C(O)c1cc(C(F)(F)F)c[nH]c1=O,train,6,0,1,432306 +pos,POS-C037741,O=C(O)c1cc(C(F)(F)F)ccc1N1CCOCC1,train,8,0,1,449340 +pos,POS-C037742,O=C(O)c1cc(C2CC2)[nH]c(=O)c1,train,8,0,1,446571 +pos,POS-C037743,O=C(O)c1cc(C2CC2)[nH]n1,train,8,0,1,433806 +pos,POS-C037746,O=C(O)c1cc(C2CC2)nn1-c1ccccc1,train,6,0,1,38510 +pos,POS-C037748,O=C(O)c1cc(C2CCN(C(=O)C3CC3)CC2)[nH]n1,train,8,0,1,46983 +pos,POS-C037754,O=C(O)c1cc(Cl)ccc1-n1cncn1,train,8,0,1,559412 +pos,POS-C037755,O=C(O)c1cc(Cl)ccc1S(=O)(=O)NCCCCN1C(=O)c2cccc3cccc(c23)C1=O,train,5,0,1,348373 +pos,POS-C037756,O=C(O)c1cc(Cn2cccn2)cs1,train,16,0,1,445573 +pos,POS-C037758,O=C(O)c1cc(F)c[nH]c1=O,train,6,0,1,429482 +pos,POS-C037759,O=C(O)c1cc(F)cc(N2CCC(n3cccn3)CC2)c1,train,5,0,1,92841 +pos,POS-C037761,O=C(O)c1cc(F)cc2c1CNCC2,train,8,0,1,233 +pos,POS-C037763,O=C(O)c1cc(F)cc2ccncc12,train,6,0,1,447424 +pos,POS-C037765,O=C(O)c1cc(F)ccc1-n1cccn1,train,8,0,1,7013 +pos,POS-C037766,O=C(O)c1cc(F)ccc1-n1ccnc1,train,8,0,1,6957 +pos,POS-C037767,O=C(O)c1cc(F)ccc1NS(=O)(=O)c1c[nH]c2ncccc12,train,8,0,1,55544 +pos,POS-C037768,O=C(O)c1cc(I)ccc1NC(=O)[C@H](Cc1ccccc1)NCc1ccccc1,train,8,0,1,349890 +pos,POS-C037769,O=C(O)c1cc(N(Cc2ccccc2O)Cc2cc(O)ccc2O)ccc1O,train,5,0,1,486132 +pos,POS-C037771,O=C(O)c1cc(N2CCCC2=O)cc(C(F)(F)F)c1,train,5,0,1,21822 +pos,POS-C037773,O=C(O)c1cc(N2CCCC2=O)ccc1F,train,8,0,1,10519 +pos,POS-C037774,O=C(O)c1cc(N2CCCCC2)ncn1,train,8,0,1,3218 +pos,POS-C037775,O=C(O)c1cc(N2CCNC2=O)c(F)cc1F,train,8,0,1,7810 +pos,POS-C037776,O=C(O)c1cc(N2CCNC2=O)ccc1Cl,train,5,0,1,8876 +pos,POS-C037780,O=C(O)c1cc(N=Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O,train,13,0,1,200856 +pos,POS-C037781,O=C(O)c1cc(NCc2c(F)c(F)c(C(F)(F)F)c(F)c2F)ccc1O,train,8,0,1,115455 +pos,POS-C037782,O=C(O)c1cc(NCc2ccc3c(c2)OCO3)ccc1Cl,train,5,0,1,512094 +pos,POS-C037783,O=C(O)c1cc(Nc2ccc(F)cc2)c2cccc(Cl)c2n1,train,5,0,1,115857 +pos,POS-C037784,O=C(O)c1cc(Nc2ccccc2C(=O)O)nc(Nc2ccccc2C(=O)O)n1,train,8,0,1,239618 +pos,POS-C037785,O=C(O)c1cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)cs1,train,8,0,1,457298 +pos,POS-C037786,O=C(O)c1cc2c(Cl)c(N3CCN(S(=O)(=O)c4c(Cl)cccc4Cl)CC3)ccc2o1,train,5,0,1,532561 +pos,POS-C037787,O=C(O)c1cc2c(Cl)cccn2n1,train,6,0,1,436763 +pos,POS-C037788,O=C(O)c1cc2c(Cl)cncc2s1,train,8,0,1,502208 +pos,POS-C037789,O=C(O)c1cc2c([nH]c1=O)CCC2,train,7,0,1,446556 +pos,POS-C037790,O=C(O)c1cc2c([nH]c1=O)CCCCC2,train,7,0,1,14894 +pos,POS-C037791,O=C(O)c1cc2c(cc1Cl)NCC2,train,8,0,1,502611 +pos,POS-C037792,O=C(O)c1cc2c(cn1)CCCC2,train,9,0,1,1657 +pos,POS-C037794,O=C(O)c1cc2c(nc3ccccn32)s1,train,8,0,1,6557 +pos,POS-C037795,O=C(O)c1cc2c(s1)C1(CCNCC1)OCC2,train,8,0,1,28450 +pos,POS-C037796,O=C(O)c1cc2c(s1)CCNC2,train,8,0,1,438897 +pos,POS-C037797,O=C(O)c1cc2c(s1)CCOC21CCNCC1,train,8,0,1,28442 +pos,POS-C037798,O=C(O)c1cc2c(s1)CN(C1CC1)C2,train,10,0,1,446742 +pos,POS-C037800,O=C(O)c1cc2c(s1)CN(C1CCCCC1)C2,train,8,0,1,47622 +pos,POS-C037802,O=C(O)c1cc2cc[nH]c(=O)c2s1,train,8,0,1,437185 +pos,POS-C037804,O=C(O)c1cc2ccccc2c(=O)[nH]1,train,8,0,1,7420 +pos,POS-C037805,O=C(O)c1cc2ccccc2cc1OCc1ccccc1,train,5,0,1,471932 +pos,POS-C037808,O=C(O)c1cc2cccn2cn1,train,8,0,1,437448 +pos,POS-C037809,O=C(O)c1cc2cccnc2s1,train,8,0,1,437088 +pos,POS-C037810,O=C(O)c1cc2ccncc2s1,train,8,0,1,437045 +pos,POS-C037811,O=C(O)c1cc2ccsc2c(=O)[nH]1,train,8,0,1,437193 +pos,POS-C037812,O=C(O)c1cc2cnccc2o1,train,5,0,1,437144 +pos,POS-C037813,O=C(O)c1cc2n(c1)CCC2,train,5,0,1,438839 +pos,POS-C037814,O=C(O)c1cc2n(c1)CCCC2,train,8,0,1,440366 +pos,POS-C037815,O=C(O)c1cc2n(n1)CC1(CC1)C2,train,8,0,1,559057 +pos,POS-C037816,O=C(O)c1cc2n(n1)CCC2,train,7,0,1,433819 +pos,POS-C037817,O=C(O)c1cc2n(n1)CCCC2,train,7,0,1,434902 +pos,POS-C037822,O=C(O)c1cc2nc[nH]c2cc1F,train,7,0,1,436950 +pos,POS-C037823,O=C(O)c1cc2nccc(-c3ccccc3)n2n1,train,8,0,1,54971 +pos,POS-C037825,O=C(O)c1cc2sccc2cn1,train,8,0,1,437064 +pos,POS-C037827,O=C(O)c1ccc(-c2ccc(Cl)cc2)[nH]c1=O,train,6,0,1,34590 +pos,POS-C037828,O=C(O)c1ccc(-c2ccccc2)[nH]c1=O,train,6,0,1,35476 +pos,POS-C037829,O=C(O)c1ccc(-c2ccccn2)[nH]c1=O,train,5,0,1,20207 +pos,POS-C037832,O=C(O)c1ccc(-c2ccn[nH]2)s1,train,24,0,1,558788 +pos,POS-C037834,O=C(O)c1ccc(-c2ccncc2)c(F)c1,train,5,0,1,34671 +pos,POS-C037835,O=C(O)c1ccc(-c2cn[nH]c2)s1,train,10,0,1,558770 +pos,POS-C037838,O=C(O)c1ccc(-c2cncnc2)cc1F,train,5,0,1,19683 +pos,POS-C037839,O=C(O)c1ccc(-c2cnco2)cc1,train,4,0,1,7361 +pos,POS-C037841,O=C(O)c1ccc(-c2cscn2)nc1,train,7,0,1,444313 +pos,POS-C037842,O=C(O)c1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1,train,4,0,1,328346 +pos,POS-C037843,O=C(O)c1ccc(-c2nc(C(=O)c3c(Cl)cccc3C3CC3)n3cccnc23)cc1O,train,5,0,1,347592 +pos,POS-C037846,O=C(O)c1ccc(-n2cc[nH]c2=O)cc1,train,8,0,1,8404 +pos,POS-C037850,O=C(O)c1ccc(-n2ccnc2)cc1,train,7,0,1,8055 +pos,POS-C037852,O=C(O)c1ccc(-n2ccnc2)nc1,train,9,0,1,559891 +pos,POS-C037853,O=C(O)c1ccc(-n2ccnn2)cc1,train,8,0,1,559750 +pos,POS-C037854,O=C(O)c1ccc(-n2cnc3ccccc32)nc1,train,6,0,1,54981 +pos,POS-C037855,O=C(O)c1ccc(-n2cncn2)c(F)c1,train,8,0,1,444139 +pos,POS-C037856,O=C(O)c1ccc(-n2cncn2)cc1,train,8,0,1,559721 +pos,POS-C037860,O=C(O)c1ccc(=O)n(-c2cccc(Cl)c2)c1,train,8,0,1,34596 +pos,POS-C037863,O=C(O)c1ccc(=O)n(C2CC2)c1,train,8,0,1,446584 +pos,POS-C037865,O=C(O)c1ccc(C(=O)N2CC3CCCCC3C2)o1,train,8,0,1,70328 +pos,POS-C037867,O=C(O)c1ccc(C(=O)N2CCCC2CCCO)cc1,train,8,0,1,104785 +pos,POS-C037868,O=C(O)c1ccc(C(=O)N2CCCc3ccccc32)nc1,train,8,0,1,121029 +pos,POS-C037869,O=C(O)c1ccc(C(=O)NC(CC(F)(F)F)c2ccccc2)nc1,train,5,0,1,119013 +pos,POS-C037870,O=C(O)c1ccc(C(=O)NC2CC2)cc1,train,5,0,1,12184 +pos,POS-C037871,O=C(O)c1ccc(C(=O)NC2CCN(C(=O)CCc3ccccc3)CC2)s1,train,5,0,1,287232 +pos,POS-C037874,O=C(O)c1ccc(C(F)(F)F)[nH]c1=O,train,5,0,1,432312 +pos,POS-C037875,O=C(O)c1ccc(C(F)F)nc1,train,5,0,1,432402 +pos,POS-C037876,O=C(O)c1ccc(CC(=O)N2CCC(NC(=O)C3CCCCC3)CC2)cc1,train,5,0,1,488604 +pos,POS-C037878,O=C(O)c1ccc(CCNS(=O)(=O)CC2CCCO2)cc1,train,5,0,1,74858 +pos,POS-C037884,O=C(O)c1ccc(CN2CCCC2=O)cc1,train,5,0,1,25882 +pos,POS-C037885,O=C(O)c1ccc(CN2CCCCC2)cc1,train,8,0,1,452219 +pos,POS-C037888,O=C(O)c1ccc(CN2CCCCC2=O)cc1,train,8,0,1,44326 +pos,POS-C037889,O=C(O)c1ccc(CN2CCNCC2)s1,train,8,0,1,4381 +pos,POS-C037891,O=C(O)c1ccc(CN2CCOCC2)s1,train,16,0,1,3916 +pos,POS-C037892,O=C(O)c1ccc(CN2C[C@@H]3C[C@H]2CN3Cc2ccc(Oc3ccc(-c4ncco4)cc3)cc2)cc1,train,8,0,1,402147 +pos,POS-C037893,O=C(O)c1ccc(CNC(=O)N2CCCC(O)C2)cc1,train,5,0,1,71734 +pos,POS-C037894,O=C(O)c1ccc(CNCc2ccc(-c3ccccc3)cc2)cc1,train,8,0,1,307626 +pos,POS-C037895,O=C(O)c1ccc(CNCc2ccc(-c3ccccc3F)o2)cc1,train,5,0,1,532799 +pos,POS-C037896,O=C(O)c1ccc(CSc2nc(-c3ccccc3)cc(N3CCN(c4ccccc4Cl)CC3)n2)cc1,train,7,0,1,552857 +pos,POS-C037897,O=C(O)c1ccc(Cl)c(N2CCCC2)n1,train,8,0,1,1127 +pos,POS-C037898,O=C(O)c1ccc(Cl)c(N2CCCC2=O)c1,train,8,0,1,10325 +pos,POS-C037899,O=C(O)c1ccc(Cl)c(N2CCNC2=O)c1,train,8,0,1,8889 +pos,POS-C037900,O=C(O)c1ccc(Cl)c(NC(=O)c2cccs2)c1,train,5,0,1,34612 +pos,POS-C037901,O=C(O)c1ccc(Cl)c2ncccc12,train,6,0,1,6313 +pos,POS-C037902,O=C(O)c1ccc(Cn2cc(-c3ccc(C(=O)NCc4cccnc4)cc3)nn2)cc1,train,5,0,1,348753 +pos,POS-C037903,O=C(O)c1ccc(Cn2cc(Cl)cn2)o1,train,5,0,1,444509 +pos,POS-C037906,O=C(O)c1ccc(Cn2ccnc2)cc1,train,8,0,1,503783 +pos,POS-C037910,O=C(O)c1ccc(F)c2ccncc12,train,6,0,1,447459 +pos,POS-C037911,O=C(O)c1ccc(N2C(=O)/C(=C\c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)C=C2c2ccccc2)cc1,train,4,0,1,397402 +pos,POS-C037912,O=C(O)c1ccc(N2CC3CCC(C2)O3)cc1,train,8,0,1,44396 +pos,POS-C037913,O=C(O)c1ccc(N2CC=CC2)cc1,train,5,0,1,447852 +pos,POS-C037914,O=C(O)c1ccc(N2CCC(O)CC2)cc1,train,16,0,1,28284 +pos,POS-C037916,O=C(O)c1ccc(N2CCCC2)c(F)c1,train,8,0,1,12812 +pos,POS-C037917,O=C(O)c1ccc(N2CCCC2)nc1,train,7,0,1,2614 +pos,POS-C037918,O=C(O)c1ccc(N2CCCC2=O)cc1,train,5,0,1,12139 +pos,POS-C037919,O=C(O)c1ccc(N2CCCCC2)cc1,train,8,0,1,28234 +pos,POS-C037921,O=C(O)c1ccc(N2CCCCCC2)nc1,train,8,0,1,29185 +pos,POS-C037922,O=C(O)c1ccc(N2CCCNCC2)nc1,train,8,0,1,448217 +pos,POS-C037923,O=C(O)c1ccc(N2CCNC2=O)cc1,train,5,0,1,569 +pos,POS-C037925,O=C(O)c1ccc(NC(=O)C2CC2)cc1,train,5,0,1,12080 +pos,POS-C037926,O=C(O)c1ccc(NC(=O)C2CC2)cc1Cl,train,5,0,1,10365 +pos,POS-C037928,O=C(O)c1ccc(NC(=O)C2CC=CC2)cc1Cl,train,5,0,1,37918 +pos,POS-C037929,O=C(O)c1ccc(NC(=O)C2CCN(C(=O)N3CCCC3)CC2)cc1,train,5,0,1,531064 +pos,POS-C037933,O=C(O)c1ccc(NC(=O)c2cccs2)cc1,train,4,0,1,35573 +pos,POS-C037934,O=C(O)c1ccc(NC2=NCCC2)cc1,train,5,0,1,13057 +pos,POS-C037937,O=C(O)c1ccc(Nc2ccnc(Nc3cccc(C(=O)O)c3)n2)cc1,train,7,0,1,200793 +pos,POS-C037938,O=C(O)c1ccc(Nc2nc(Nc3ccc(O)c(C(=O)O)c3)ncc2F)cc1,train,8,0,1,199104 +pos,POS-C037939,O=C(O)c1ccc(Nc2nc(Nc3cccc(C(=O)O)c3)ncc2F)cc1,train,5,0,1,199091 +pos,POS-C037940,O=C(O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2F)=NC3)cc1,train,7,0,1,373284 +pos,POS-C037941,O=C(O)c1ccc(Nc2nccc(Nc3ccc(O)c(C(=O)O)c3)n2)cc1,train,8,0,1,200840 +pos,POS-C037943,O=C(O)c1ccc(Nc2nccs2)cc1F,train,8,0,1,7061 +pos,POS-C037944,O=C(O)c1ccc(O)c2ncccc12,train,11,0,1,7365 +pos,POS-C037945,O=C(O)c1ccc(OC2CCCC2)nn1,train,8,0,1,446835 +pos,POS-C037947,O=C(O)c1ccc(OCC(O)CN2CCOCC23CCC3)cc1,train,8,0,1,470767 +pos,POS-C037948,O=C(O)c1ccc(OCC(O)CN2CCOc3ccccc3C2)cc1,train,8,0,1,257772 +pos,POS-C037949,O=C(O)c1ccc(OCCCc2ccc(OCCCCOC3CCCCC3)cc2)c(C(=O)N[C@H]2CCC[C@H](C(=O)O)C2)c1,train,5,0,1,498982 +pos,POS-C037950,O=C(O)c1ccc(OCCN2CCOCC2)c(Cl)c1,train,5,0,1,44995 +pos,POS-C037951,O=C(O)c1ccc(OCCNC(=O)C2CCc3ccccc32)cc1,train,5,0,1,250848 +pos,POS-C037952,O=C(O)c1ccc(OCCNC(=O)c2ccncc2)cc1,train,5,0,1,88050 +pos,POS-C037955,O=C(O)c1ccc2[nH][nH]c(=O)c2c1,train,8,0,1,437700 +pos,POS-C037956,O=C(O)c1ccc2[nH]c(=O)[nH]c2c1,train,8,0,1,437708 +pos,POS-C037958,O=C(O)c1ccc2[nH]cc(C3CCNCC3)c2c1,train,8,0,1,66371 +pos,POS-C037959,O=C(O)c1ccc2[nH]ccc2n1,train,8,0,1,437479 +pos,POS-C037960,O=C(O)c1ccc2[nH]ncc2c1,train,5,0,1,437464 +pos,POS-C037963,O=C(O)c1ccc2c(=O)n3c(nc2c1)CCCCC3,train,6,0,1,61623 +pos,POS-C037964,O=C(O)c1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21,train,8,0,1,302501 +pos,POS-C037965,O=C(O)c1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21,train,16,0,1,302493 +pos,POS-C037967,O=C(O)c1ccc2c(c1)CCCN2,train,8,0,1,1784 +pos,POS-C037969,O=C(O)c1ccc2c(c1)CCNCC2,train,8,0,1,14744 +pos,POS-C037970,O=C(O)c1ccc2c(c1)CNC2,train,8,0,1,446469 +pos,POS-C037971,O=C(O)c1ccc2c(c1)NC(=O)C1CCCN21,train,5,0,1,24477 +pos,POS-C037972,O=C(O)c1ccc2c(c1)nc(NC(=O)c1ccccc1)n2CCCc1ccccc1,train,5,0,1,548619 +pos,POS-C037973,O=C(O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12,train,8,0,1,532273 +pos,POS-C037974,O=C(O)c1ccc2c(c1)ncn2CC1CCCO1,train,8,0,1,42179 +pos,POS-C037977,O=C(O)c1ccc2c3c1cccc3c(=O)n1c3ccccc3nc21,train,8,0,1,477509 +pos,POS-C037978,O=C(O)c1ccc2cc[nH]c2n1,train,8,0,1,437521 +pos,POS-C037979,O=C(O)c1ccc2ccccc2n1,train,13,0,1,7163 +pos,POS-C037980,O=C(O)c1ccc2cccnc2c1O,train,8,0,1,7436 +pos,POS-C037981,O=C(O)c1ccc2cccnc2n1,train,8,0,1,444266 +pos,POS-C037982,O=C(O)c1ccc2cccnn12,train,5,0,1,437631 +pos,POS-C037983,O=C(O)c1ccc2ccncc2c1,train,6,0,1,7204 +pos,POS-C037985,O=C(O)c1ccc2cn[nH]c2c1,train,5,0,1,437605 +pos,POS-C037986,O=C(O)c1ccc2cnccc2c1,train,5,0,1,7171 +pos,POS-C037990,O=C(O)c1ccc2nc(-c3ccccc3Br)sc2c1,train,5,0,1,455738 +pos,POS-C037991,O=C(O)c1ccc2nc(C(F)(F)F)[nH]c2c1,train,7,0,1,443893 +pos,POS-C037992,O=C(O)c1ccc2nc(C(F)(F)F)cn2c1,train,8,0,1,443906 +pos,POS-C037993,O=C(O)c1ccc2nc(C(F)F)[nH]c2c1,train,8,0,1,444038 +pos,POS-C037995,O=C(O)c1ccc2nc(O)cn2c1,train,8,0,1,437692 +pos,POS-C037996,O=C(O)c1ccc2nc3n(c2c1)CCC3,train,6,0,1,503618 +pos,POS-C037998,O=C(O)c1ccc2ncccc2c1,train,6,0,1,7182 +pos,POS-C037999,O=C(O)c1ccc2ncccc2c1Cl,train,6,0,1,6319 +pos,POS-C038000,O=C(O)c1ccc2nccn2c1,train,8,0,1,437610 +pos,POS-C038001,O=C(O)c1ccc2nccnc2c1,train,5,0,1,444287 +pos,POS-C038002,O=C(O)c1ccc2nccnc2n1,train,5,0,1,436995 +pos,POS-C038003,O=C(O)c1ccc2ncsc2c1,train,5,0,1,437059 +pos,POS-C038004,O=C(O)c1ccc2nnc(C(F)F)n2c1,train,7,0,1,436822 +pos,POS-C038006,O=C(O)c1ccc2nncn2c1,train,8,0,1,432543 +pos,POS-C038007,O=C(O)c1ccc2sccc2n1,train,8,0,1,437080 +pos,POS-C038009,O=C(O)c1ccc[n+]([O-])c1,train,5,0,1,429694 +pos,POS-C038010,O=C(O)c1cccc(-c2ccc(-c3nc4sc5c(c4c(=O)[nH]3)CCCC5)o2)c1,train,5,0,1,303693 +pos,POS-C038011,O=C(O)c1cccc(-c2ccc(CNCc3cccnc3)o2)c1,train,5,0,1,204250 +pos,POS-C038012,O=C(O)c1cccc(-c2cccc(NCCNC[C@H](O)c3cccc(Cl)c3)c2)c1,train,5,0,1,351865 +pos,POS-C038014,O=C(O)c1cccc(-c2csc(Nc3ccccc3F)n2)c1,train,5,0,1,116537 +pos,POS-C038016,O=C(O)c1cccc(-n2cc(Br)cn2)c1,train,5,0,1,6622 +pos,POS-C038019,O=C(O)c1cccc(-n2cccn2)n1,train,8,0,1,559836 +pos,POS-C038020,O=C(O)c1cccc(-n2ccnc2)c1,train,6,0,1,8214 +pos,POS-C038021,O=C(O)c1cccc(-n2ccnn2)c1,train,8,0,1,559812 +pos,POS-C038025,O=C(O)c1cccc(C(=O)N2CCCCC2Cc2ccc(F)cc2)n1,train,8,0,1,248761 +pos,POS-C038028,O=C(O)c1cccc(C(=O)NC[C@]23OCCC[C@H]2C3(F)F)c1,train,5,0,1,456888 +pos,POS-C038029,O=C(O)c1cccc(C(=O)Nc2cccc(C(=O)N3CCCCC3)c2)c1,train,8,0,1,282595 +pos,POS-C038030,O=C(O)c1cccc(CCNS(=O)(=O)CC2CC2)c1,train,5,0,1,48035 +pos,POS-C038032,O=C(O)c1cccc(CCNS(=O)(=O)N2CCOCC2)n1,train,5,0,1,30551 +pos,POS-C038033,O=C(O)c1cccc(CCNS(=O)(=O)c2ccc3c(c2)CCO3)c1,train,5,0,1,467705 +pos,POS-C038035,O=C(O)c1cccc(CN2CCCC2)c1,train,8,0,1,28118 +pos,POS-C038036,O=C(O)c1cccc(CN2CCCC2=O)c1,train,8,0,1,25999 +pos,POS-C038037,O=C(O)c1cccc(CN2CCCCC2)c1,train,8,0,1,452182 +pos,POS-C038038,O=C(O)c1cccc(CN2CCS(=O)(=O)CC2)c1,train,8,0,1,28620 +pos,POS-C038041,O=C(O)c1cccc(CNC(=O)c2ccccn2)c1,train,5,0,1,453491 +pos,POS-C038042,O=C(O)c1cccc(CNS(=O)(=O)CC2CCCO2)c1,train,5,0,1,48227 +pos,POS-C038044,O=C(O)c1cccc(Cn2cccn2)c1,train,8,0,1,503820 +pos,POS-C038045,O=C(O)c1cccc(Cn2ccnn2)c1,train,8,0,1,9373 +pos,POS-C038046,O=C(O)c1cccc(Cn2cncn2)c1,train,8,0,1,9477 +pos,POS-C038047,O=C(O)c1cccc(N2CCC(c3ccccc3)C2)n1,train,8,0,1,516836 +pos,POS-C038049,O=C(O)c1cccc(N2CCCC2)c1,train,24,0,1,14605 +pos,POS-C038050,O=C(O)c1cccc(N2CCCC2=O)c1,train,8,0,1,12215 +pos,POS-C038051,O=C(O)c1cccc(N2CCCNC2=O)c1,train,8,0,1,13274 +pos,POS-C038053,O=C(O)c1cccc(N2CCNC2=O)c1,train,9,0,1,639 +pos,POS-C038054,O=C(O)c1cccc(N=S2(=O)CCCC2)c1,train,8,0,1,15058 +pos,POS-C038056,O=C(O)c1cccc(NC(=O)C2CCCO2)c1,train,8,0,1,449691 +pos,POS-C038057,O=C(O)c1cccc(NC(=O)N2CCC(Oc3ccccc3Cl)CC2)c1,train,8,0,1,248318 +pos,POS-C038058,O=C(O)c1cccc(NC(=O)c2cccnc2)c1,train,8,0,1,451076 +pos,POS-C038059,O=C(O)c1cccc(NC(=O)c2ccco2)c1,train,8,0,1,506614 +pos,POS-C038062,O=C(O)c1cccc(Nc2c(-c3cccc(Cl)c3)nc3cnccn23)c1,train,8,0,1,532342 +pos,POS-C038063,O=C(O)c1cccc(Nc2ccnc(Nc3ccc(N4CCCCC4)cc3)n2)c1,train,5,0,1,336602 +pos,POS-C038064,O=C(O)c1cccc(Nc2ccnc(Nc3cccc(C(=O)O)c3)n2)c1,train,5,0,1,200801 +pos,POS-C038065,O=C(O)c1cccc(Nc2ccnc(Nc3ccccc3C(=O)O)n2)c1,train,5,0,1,200775 +pos,POS-C038068,O=C(O)c1cccc(Nc2nccc(Nc3ccc(O)c(C(=O)O)c3)n2)c1,train,8,0,1,200832 +pos,POS-C038070,O=C(O)c1cccc(Nc2ncnc3c2oc2ccccc23)c1,train,11,0,2,156166 +pos,POS-C038071,O=C(O)c1cccc(OCCN2CCOc3ccccc3C2)c1,train,8,0,1,215587 +pos,POS-C038072,O=C(O)c1cccc(Oc2nccs2)c1,train,8,0,1,7494 +pos,POS-C038073,O=C(O)c1cccc(S(=O)(=O)N2CCCC2)c1,train,4,0,1,15296 +pos,POS-C038074,O=C(O)c1cccc(S(=O)(=O)N2CCCCC2)c1,train,4,0,1,28598 +pos,POS-C038076,O=C(O)c1cccc2[nH]cnc12,train,6,0,1,437534 +pos,POS-C038077,O=C(O)c1cccc2[nH]ncc12,train,8,0,1,437559 +pos,POS-C038078,O=C(O)c1cccc2c1CCCN2,train,8,0,1,1742 +pos,POS-C038079,O=C(O)c1cccc2c1CCNC2,train,8,0,1,1636 +pos,POS-C038080,O=C(O)c1cccc2c1CN(Cc1ccccc1)C2,train,5,0,1,125015 +pos,POS-C038081,O=C(O)c1cccc2c1N(S(=O)(=O)c1ccccc1Cl)CC2,train,5,0,1,83488 +pos,POS-C038082,O=C(O)c1cccc2c1NCC2,train,8,0,1,446503 +pos,POS-C038083,O=C(O)c1cccc2c1OCCN(CCc1cccnc1)C2,train,8,0,1,171507 +pos,POS-C038084,O=C(O)c1cccc2ccncc12,train,6,0,1,7210 +pos,POS-C038085,O=C(O)c1cccc2cn(-c3ccc([C@@H]4CCCNC4)cc3)nc12,train,6,0,1,249106 +pos,POS-C038088,O=C(O)c1cccc2cnsc12,train,8,0,1,437037 +pos,POS-C038089,O=C(O)c1cccc2ncccc12,train,7,0,1,7224 +pos,POS-C038090,O=C(O)c1cccc2nccn12,train,7,0,1,437575 +pos,POS-C038093,O=C(O)c1cccc2scnc12,train,6,0,1,437109 +pos,POS-C038095,O=C(O)c1ccccc1-c1cn[nH]c1,train,8,0,1,8225 +pos,POS-C038096,O=C(O)c1ccccc1-c1ncc[nH]1,train,9,0,1,8251 +pos,POS-C038097,O=C(O)c1ccccc1-n1ccc(C2CC2)n1,train,8,0,1,38524 +pos,POS-C038098,O=C(O)c1ccccc1-n1cccn1,train,8,0,1,8193 +pos,POS-C038099,O=C(O)c1ccccc1-n1ccnn1,train,8,0,1,559790 +pos,POS-C038101,O=C(O)c1ccccc1C(=O)N1CCCC1,train,8,0,1,25874 +pos,POS-C038102,O=C(O)c1ccccc1C(=O)N1CCCCC1,train,5,0,1,44511 +pos,POS-C038104,O=C(O)c1ccccc1C(=O)Nc1ccc(Br)c2cccnc12,train,5,0,1,155877 +pos,POS-C038105,O=C(O)c1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1,train,5,0,1,274690 +pos,POS-C038106,O=C(O)c1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,train,5,0,1,158086 +pos,POS-C038107,O=C(O)c1ccccc1C(=O)Nc1ccccn1,train,8,0,1,451055 +pos,POS-C038108,O=C(O)c1ccccc1C(=O)O[C@@H]1C[C@@H]2C[C@H]1[C@H]1CCC[C@@H]21,train,5,0,1,219847 +pos,POS-C038111,O=C(O)c1ccccc1C1CCN(C(=O)NCC2CCCCS2(=O)=O)CC1,train,5,0,1,480820 +pos,POS-C038113,O=C(O)c1ccccc1N/N=C/c1ccccc1OCc1ccccc1,train,5,0,1,305426 +pos,POS-C038114,O=C(O)c1ccccc1N1CCCC1,train,8,0,1,14731 +pos,POS-C038116,O=C(O)c1ccccc1NC(=O)N1CCC(c2ccccc2C(F)(F)F)CC1,train,5,0,1,279574 +pos,POS-C038118,O=C(O)c1ccccc1Nc1ccnc(Nc2ccc(N3CCCCC3)cc2)n1,train,5,0,1,336592 +pos,POS-C038119,O=C(O)c1ccccc1Nc1ccnc(Nc2cccc(O)c2)n1,train,8,0,1,522039 +pos,POS-C038120,O=C(O)c1ccccc1Nc1nc(Nc2ccccc2)ncc1F,train,6,0,1,157905 +pos,POS-C038122,O=C(O)c1ccccc1OC1CCC1,train,5,0,1,504294 +pos,POS-C038123,O=C(O)c1ccccc1OCCN1CCCC2(CCOCC2)C1,train,8,0,1,234266 +pos,POS-C038126,O=C(O)c1ccccc1S(=O)(=O)N1CCCCC1,train,8,0,1,28648 +pos,POS-C038127,O=C(O)c1ccccc1S(=O)(=O)N1CCN(c2cnccn2)CC1,train,8,0,1,94353 +pos,POS-C038129,O=C(O)c1cccn1-c1ncccc1Cl,train,5,0,1,6783 +pos,POS-C038130,O=C(O)c1cccn1Cc1ccccn1,train,8,0,1,503908 +pos,POS-C038133,O=C(O)c1cccn2cc(C(F)(F)F)nc12,train,6,0,1,443900 +pos,POS-C038134,O=C(O)c1cccn2cc(CN3CCCC3)nc12,train,8,0,1,43402 +pos,POS-C038136,O=C(O)c1cccnc1,train,15,0,1,429659 +pos,POS-C038137,O=C(O)c1cccnc1-n1cccn1,train,8,0,1,559854 +pos,POS-C038138,O=C(O)c1cccnc1-n1ccnc1,train,5,0,1,559773 +pos,POS-C038139,O=C(O)c1cccnc1-n1cnc2ccccc21,train,8,0,1,54944 +pos,POS-C038140,O=C(O)c1cccnc1N1CCCCC1,train,8,0,1,15677 +pos,POS-C038141,O=C(O)c1cccnc1Nc1cccc(C(F)(F)F)c1,train,16,0,1,453056 +pos,POS-C038142,O=C(O)c1cccnc1SCc1ccc(Cl)cc1Cl,train,8,0,1,54660 +pos,POS-C038143,O=C(O)c1ccn(-c2c(F)cccc2F)n1,train,6,0,1,6424 +pos,POS-C038145,O=C(O)c1ccn(-c2ccc(F)cc2)n1,train,5,0,1,6952 +pos,POS-C038146,O=C(O)c1ccn(-c2cccc(Cl)c2)n1,train,5,0,1,6744 +pos,POS-C038147,O=C(O)c1ccn(-c2cccc(F)c2)n1,train,5,0,1,6976 +pos,POS-C038148,O=C(O)c1ccn(-c2ccccc2)n1,train,6,0,1,8168 +pos,POS-C038149,O=C(O)c1ccn(-c2ccccc2Cl)n1,train,6,0,1,6764 +pos,POS-C038150,O=C(O)c1ccn(-c2ccccc2F)n1,train,6,0,1,6970 +pos,POS-C038151,O=C(O)c1ccn(-c2ccncc2)n1,train,5,0,1,559785 +pos,POS-C038152,O=C(O)c1ccn(-c2nccc(C(F)(F)F)n2)n1,train,6,0,1,443930 +pos,POS-C038153,O=C(O)c1ccn(C2CCCC2)n1,train,8,0,1,441133 +pos,POS-C038154,O=C(O)c1ccn(C2CCCCC2)n1,train,8,0,1,503040 +pos,POS-C038155,O=C(O)c1ccn(C2CCCNC2)n1,train,8,0,1,441742 +pos,POS-C038156,O=C(O)c1ccn(CC(F)F)c(=O)c1,train,5,0,1,558858 +pos,POS-C038158,O=C(O)c1ccn2cc(C(F)(F)F)nc2c1,train,8,0,1,443922 +pos,POS-C038159,O=C(O)c1ccn2ccccc12,train,5,0,1,444832 +pos,POS-C038160,O=C(O)c1ccn2ccnc2c1,train,8,0,1,437498 +pos,POS-C038161,O=C(O)c1ccn2cncc2c1,train,8,0,1,437456 +pos,POS-C038162,O=C(O)c1ccnc(-n2cccn2)c1,train,8,0,1,559820 +pos,POS-C038163,O=C(O)c1ccnc(-n2cncn2)c1,train,8,0,1,437726 +pos,POS-C038165,O=C(O)c1ccnc(C2CCCO2)c1,train,8,0,1,1980 +pos,POS-C038166,O=C(O)c1ccnc(N2CC(O)(c3ccc(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)cc3Cl)C2)c1,train,8,0,1,497266 +pos,POS-C038167,O=C(O)c1ccnc(N2CCCC2CO)c1,train,8,0,1,15809 +pos,POS-C038168,O=C(O)c1ccnc(N2CCCCC2)n1,train,8,0,1,3239 +pos,POS-C038169,O=C(O)c1ccnc(N2CCCNCC2)c1,train,8,0,1,448204 +pos,POS-C038170,O=C(O)c1ccnc(NC(=O)C2CC2)c1,train,8,0,1,600 +pos,POS-C038171,O=C(O)c1ccnc(NC2CCC2)c1,train,8,0,1,2649 +pos,POS-C038173,O=C(O)c1ccnc(OC2CCC2)c1,train,8,0,1,2027 +pos,POS-C038176,O=C(O)c1ccnc2c1CCCC2,train,6,0,1,1768 +pos,POS-C038177,O=C(O)c1ccnc2cc(F)cnc12,train,5,0,1,443943 +pos,POS-C038178,O=C(O)c1ccnc2ccccc12,train,6,0,1,7240 +pos,POS-C038180,O=C(O)c1ccnc2ncccc12,train,6,0,1,444239 +pos,POS-C038181,O=C(O)c1ccnc2ncsc12,train,7,0,1,432351 +pos,POS-C038182,O=C(O)c1ccncc1,train,5,0,1,429664 +pos,POS-C038183,O=C(O)c1ccncc1-c1ccccc1,train,8,0,1,35418 +pos,POS-C038185,O=C(O)c1ccncc1Nc1ccc(I)cc1F,train,5,0,1,34661 +pos,POS-C038186,O=C(O)c1ccncc1Oc1ccccc1,train,9,0,1,35462 +pos,POS-C038187,O=C(O)c1ccnn1-c1ccccc1,train,8,0,1,8116 +pos,POS-C038189,O=C(O)c1ccnn1CC1CC1,train,8,0,1,434977 +pos,POS-C038190,O=C(O)c1ccoc1S(=O)(=O)c1ccccc1,train,5,0,1,504925 +pos,POS-C038191,O=C(O)c1cn(-c2ccc(Cl)cc2)nn1,train,5,0,1,559428 +pos,POS-C038193,O=C(O)c1cn(-c2ccc(F)cc2)c2cc(N3CCNCC3)c(F)cc2c1=O,train,12,0,1,276265 +pos,POS-C038194,O=C(O)c1cn(-c2ccc(F)cc2)nn1,train,5,0,1,444134 +pos,POS-C038195,O=C(O)c1cn(-c2cccc(C(F)(F)F)c2)nn1,train,5,0,1,6500 +pos,POS-C038196,O=C(O)c1cn(-c2cccc(Cl)c2F)nn1,train,5,0,1,443764 +pos,POS-C038198,O=C(O)c1cn(-c2ccccc2)nn1,train,8,0,1,559883 +pos,POS-C038200,O=C(O)c1cn(-c2nc(C3CC3)ns2)cn1,train,7,0,1,445862 +pos,POS-C038202,O=C(O)c1cn(C2CC2)c2cc(F)c(F)cc2c1=O,train,5,0,1,54823 +pos,POS-C038204,O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O,train,17,0,1,171065 +pos,POS-C038205,O=C(O)c1cn(C2CC2)nn1,train,5,0,1,430155 +pos,POS-C038206,O=C(O)c1cn(C2CCC2)nn1,train,5,0,1,434405 +pos,POS-C038207,O=C(O)c1cn(C2CCCN(C(=O)Cc3ccsc3)C2)nn1,train,5,0,1,67270 +pos,POS-C038208,O=C(O)c1cn(C2CCN(C(=O)C3CC=CCC3)C2)nn1,train,5,0,1,72352 +pos,POS-C038211,O=C(O)c1cn(CC(=O)N2CCCC2)c2ccccc12,train,5,0,1,513371 +pos,POS-C038212,O=C(O)c1cn(CC(=O)N2CCCC2)nn1,train,8,0,1,502446 +pos,POS-C038213,O=C(O)c1cn(CC2CC2)nn1,train,5,0,1,434376 +pos,POS-C038215,O=C(O)c1cn(CCNS(=O)(=O)c2ccc(F)c(Cl)c2)nn1,train,5,0,1,10222 +pos,POS-C038216,O=C(O)c1cn(Cc2cccc(F)c2)nn1,train,8,0,1,7885 +pos,POS-C038218,O=C(O)c1cn([C@@H]2COC[C@@H]2F)nn1,train,8,0,1,501425 +pos,POS-C038219,O=C(O)c1cn2c(n1)CCCC2,train,8,0,1,434969 +pos,POS-C038220,O=C(O)c1cn2cc(Br)cc(C(F)(F)F)c2n1,train,10,0,1,443671 +pos,POS-C038221,O=C(O)c1cn2cc(Cl)cnc2n1,train,6,0,1,432256 +pos,POS-C038223,O=C(O)c1cn2cccnc2n1,train,5,0,1,432617 +pos,POS-C038224,O=C(O)c1cn2ccnc2s1,train,8,0,1,429502 +pos,POS-C038225,O=C(O)c1cn[nH]c1-c1c(F)cccc1F,train,8,0,1,6433 +pos,POS-C038226,O=C(O)c1cn[nH]c1-c1ccc(Cl)cc1,train,5,0,1,6718 +pos,POS-C038228,O=C(O)c1cn[nH]c1-c1ccc(F)cc1,train,8,0,1,7045 +pos,POS-C038229,O=C(O)c1cn[nH]c1-c1cccc(Cl)c1,train,8,0,1,6793 +pos,POS-C038230,O=C(O)c1cn[nH]c1-c1ccccc1,train,5,0,1,8265 +pos,POS-C038231,O=C(O)c1cn[nH]c1-c1ccccc1Cl,train,8,0,1,6723 +pos,POS-C038232,O=C(O)c1cn[nH]c1-c1ccccc1F,train,8,0,1,7021 +pos,POS-C038233,O=C(O)c1cn[nH]c1C1CC1,train,8,0,1,433764 +pos,POS-C038234,O=C(O)c1cn[nH]c1C1CCCCC1,train,8,0,1,503007 +pos,POS-C038235,O=C(O)c1cnc(-c2ccc(F)c(F)c2)s1,train,8,0,1,6197 +pos,POS-C038236,O=C(O)c1cnc(-c2ccc3c(c2)CCO3)s1,train,7,0,1,35566 +pos,POS-C038237,O=C(O)c1cnc(-c2ccccc2)[nH]1,train,6,0,1,8102 +pos,POS-C038238,O=C(O)c1cnc(-c2ccccc2)o1,train,8,0,1,7381 +pos,POS-C038239,O=C(O)c1cnc(-c2ccccc2)s1,train,8,0,1,7278 +pos,POS-C038240,O=C(O)c1cnc(-c2ccccc2Cl)nc1,train,8,0,1,448565 +pos,POS-C038242,O=C(O)c1cnc(-c2ccoc2)s1,train,8,0,1,437201 +pos,POS-C038243,O=C(O)c1cnc(C2CC2)s1,train,8,0,1,433280 +pos,POS-C038245,O=C(O)c1cnc(C=Cc2ccc(O)c(F)c2)s1,train,8,0,1,34751 +pos,POS-C038246,O=C(O)c1cnc(CN(Cc2ccc(F)cc2)Cc2ccc(OCc3ccccc3)cc2)[nH]1,train,5,0,1,384079 +pos,POS-C038248,O=C(O)c1cnc(Cc2ccccc2)s1,train,8,0,1,20886 +pos,POS-C038249,O=C(O)c1cnc(Cc2ccccc2F)s1,train,8,0,1,20068 +pos,POS-C038251,O=C(O)c1cnc(NC2CC2)s1,train,8,0,1,558215 +pos,POS-C038252,O=C(O)c1cnc2[nH]ccc2c1,train,8,0,1,437590 +pos,POS-C038253,O=C(O)c1cnc2c(F)cccc2c1,train,8,0,1,447443 +pos,POS-C038254,O=C(O)c1cnc2c(I)c[nH]c2c1,train,7,0,1,436979 +pos,POS-C038255,O=C(O)c1cnc2c(c1)CCS(=O)(=O)C2,train,6,0,1,446661 +pos,POS-C038256,O=C(O)c1cnc2c(cnn2C2CCCC2)c1,train,8,0,1,25471 +pos,POS-C038257,O=C(O)c1cnc2ccc(F)cc2c1,train,7,0,1,447465 +pos,POS-C038258,O=C(O)c1cnc2ccccc2c1,train,8,0,1,7188 +pos,POS-C038259,O=C(O)c1cnc2ccccc2c1C(F)(F)F,train,8,0,1,504820 +pos,POS-C038261,O=C(O)c1cnc2cccnc2c1,train,8,0,1,444250 +pos,POS-C038264,O=C(O)c1cnc2ccsc2c1,train,7,0,1,437115 +pos,POS-C038266,O=C(O)c1cnc2n(c1=O)CCS2,train,5,0,1,432895 +pos,POS-C038267,O=C(O)c1cnc2n1CCC2,train,6,0,1,433772 +pos,POS-C038269,O=C(O)c1cnc2nc[nH]c2c1,train,7,0,1,432528 +pos,POS-C038272,O=C(O)c1cnc2ncnn2c1C(F)F,train,5,0,1,432288 +pos,POS-C038275,O=C(O)c1cnc2sccn2c1=O,train,5,0,1,501363 +pos,POS-C038276,O=C(O)c1cncc(-c2ccc3c(c2)CCO3)c1,train,6,0,1,56820 +pos,POS-C038277,O=C(O)c1cncc(C(=O)N2CCC(COCc3ccccc3)C2)c1,train,8,0,1,252929 +pos,POS-C038278,O=C(O)c1cncc(C(=O)N[C@@H]2CCCC[C@H]2F)c1,train,5,0,1,43279 +pos,POS-C038279,O=C(O)c1cncc(C2CC2)c1,train,8,0,1,446461 +pos,POS-C038280,O=C(O)c1cncc(S(=O)(=O)N2CCC(Cc3ccccc3)C2)c1,train,5,0,1,171743 +pos,POS-C038282,O=C(O)c1cncc2ccccc12,train,8,0,1,7216 +pos,POS-C038283,O=C(O)c1cncc2sccc12,train,6,0,1,437053 +pos,POS-C038284,O=C(O)c1cncn1-c1ccc(F)cc1,train,8,0,1,6981 +pos,POS-C038285,O=C(O)c1cncn1-c1ccccc1,train,8,0,1,8155 +pos,POS-C038287,O=C(O)c1cncnc1C1CC1,train,8,0,1,438276 +pos,POS-C038289,O=C(O)c1cnn(-c2ccccc2)c1,train,8,0,1,8147 +pos,POS-C038290,O=C(O)c1cnn(-c2ccccc2)c1C(F)F,train,5,0,1,19860 +pos,POS-C038291,O=C(O)c1cnn(-c2ccccc2)c1C1CC1,train,8,0,1,38497 +pos,POS-C038294,O=C(O)c1cnn(-c2ccccn2)c1C(F)(F)F,train,8,0,1,6505 +pos,POS-C038295,O=C(O)c1cnn(-c2ccncc2)c1,train,5,0,1,559712 +pos,POS-C038296,O=C(O)c1cnn(-c2ccncc2)c1C(F)F,train,8,0,1,6816 +pos,POS-C038297,O=C(O)c1cnn(-c2nc3cc(OC(F)(F)F)c(Cl)cc3[nH]2)c1,train,4,0,1,34296 +pos,POS-C038298,O=C(O)c1cnn(-c2ncccc2Cl)c1C(F)F,train,5,0,1,503292 +pos,POS-C038299,O=C(O)c1cnn(C2CCCC2)c1,train,8,0,1,441120 +pos,POS-C038301,O=C(O)c1cnn(Cc2cccc(Cl)c2)c1,train,5,0,1,20532 +pos,POS-C038302,O=C(O)c1cnn2c(-c3ccccc3)ccnc12,train,7,0,1,54962 +pos,POS-C038303,O=C(O)c1cnn2c(C(F)(F)F)cc(C3CC3)nc12,train,7,0,1,19936 +pos,POS-C038304,O=C(O)c1cnn2c(C(F)F)cc(C3CC3)nc12,train,5,0,1,504959 +pos,POS-C038305,O=C(O)c1cnn2c1CCC2,train,8,0,1,433829 +pos,POS-C038308,O=C(O)c1cnn2c1NCCC2,train,8,0,1,434397 +pos,POS-C038309,O=C(O)c1cnn2c1OCC2,train,5,0,1,429907 +pos,POS-C038310,O=C(O)c1cnn2c1OCCC2,train,8,0,1,433906 +pos,POS-C038311,O=C(O)c1cnn2ccccc12,train,8,0,1,437551 +pos,POS-C038312,O=C(O)c1cnn2cccnc12,train,10,0,1,432591 +pos,POS-C038314,O=C(O)c1cnn2ncccc12,train,5,0,1,432558 +pos,POS-C038316,O=C(O)c1cnnn1-c1cccc(F)c1,train,8,0,1,444147 +pos,POS-C038322,O=C(O)c1coc(C2CC2)n1,train,8,0,1,433439 +pos,POS-C038323,O=C(O)c1coc(C2CCC2)n1,train,8,0,1,439092 +pos,POS-C038324,O=C(O)c1coc(C2CCCC2)n1,train,8,0,1,440620 +pos,POS-C038325,O=C(O)c1coc(C2CCCCC2)n1,train,8,0,1,3835 +pos,POS-C038326,O=C(O)c1coc(CC2CC2)n1,train,8,0,1,439133 +pos,POS-C038328,O=C(O)c1coc(N2CCC(c3ccccc3)C2)n1,train,5,0,1,61587 +pos,POS-C038329,O=C(O)c1csc(-c2ccc(O)cc2)n1,train,8,0,1,7486 +pos,POS-C038330,O=C(O)c1csc(-c2ccccc2)n1,train,6,0,1,7272 +pos,POS-C038331,O=C(O)c1csc(-c2ccccn2)n1,train,8,0,1,444320 +pos,POS-C038332,O=C(O)c1csc(-c2ccco2)n1,train,8,0,1,437177 +pos,POS-C038334,O=C(O)c1csc(-c2ncccc2Cl)n1,train,8,0,1,443790 +pos,POS-C038337,O=C(O)c1csc(C2CCCO2)n1,train,8,0,1,439221 +pos,POS-C038338,O=C(O)c1csc(CC2CCNCC2)n1,train,8,0,1,4373 +pos,POS-C038340,O=C(O)c1csc(CCNC(=O)C2CCCCO2)n1,train,8,0,1,29550 +pos,POS-C038342,O=C(O)c1csc(CCNC(=O)c2ccco2)n1,train,5,0,1,10869 +pos,POS-C038343,O=C(O)c1csc(CN2CCCC2Cc2ccc(F)cc2)n1,train,8,0,1,130476 +pos,POS-C038344,O=C(O)c1csc(CO)n1,train,5,0,1,427565 +pos,POS-C038346,O=C(O)c1csc(N2CCCCC2)n1,train,8,0,1,441236 +pos,POS-C038347,O=C(O)c1csc(NC(=O)c2ccn(C3CCCC3)n2)c1,train,5,0,1,64089 +pos,POS-C038348,O=C(O)c1csc(NC2CC2)n1,train,8,0,1,558207 +pos,POS-C038349,O=C(O)c1csc(NC2CCCC2)n1,train,8,0,1,441211 +pos,POS-C038350,O=C(O)c1csc(Nc2ccccn2)n1,train,8,0,1,444759 +pos,POS-C038351,O=C(O)c1csc2cc(Cl)cnc12,train,5,0,1,502198 +pos,POS-C038352,O=C(O)c1csc2cccnc12,train,7,0,1,437127 +pos,POS-C038355,O=C(O)c1csc2nccn12,train,5,0,1,429497 +pos,POS-C038356,O=C(O)c1n[nH]c(C2CC2)c1Cl,train,5,0,1,433143 +pos,POS-C038360,O=C(O)c1n[nH]c2ccccc12,train,5,0,1,437474 +pos,POS-C038361,O=C(O)c1n[nH]ccc1=O,train,8,0,1,427316 +pos,POS-C038362,O=C(O)c1nc(-c2ccccc2)cs1,train,8,0,1,7256 +pos,POS-C038363,O=C(O)c1nc(-c2ccccc2)n2c1COCC2,train,6,0,1,507117 +pos,POS-C038365,O=C(O)c1nc(C2CC2)n(-c2ccccc2)n1,train,8,0,1,22647 +pos,POS-C038366,O=C(O)c1nc(C2CC2)n(-c2ccccc2Cl)n1,train,7,0,1,21633 +pos,POS-C038367,O=C(O)c1nc(N2CCCC2)ncc1Cl,train,8,0,1,439308 +pos,POS-C038370,O=C(O)c1nc2cc(Cl)ccc2s1,train,5,0,1,502193 +pos,POS-C038371,O=C(O)c1nc2ccccc2cc1C1CC1,train,8,0,1,37371 +pos,POS-C038372,O=C(O)c1nc2ccccc2cc1Cl,train,8,0,1,6330 +pos,POS-C038373,O=C(O)c1nc2ccccc2nc1C1CC1,train,5,0,1,505123 +pos,POS-C038374,O=C(O)c1nc2ccccc2s1,train,5,0,1,437134 +pos,POS-C038375,O=C(O)c1nc[nH]c1C(F)(F)F,train,6,0,1,427174 +pos,POS-C038376,O=C(O)c1ncc(C2CC2)o1,train,5,0,1,433452 +pos,POS-C038378,O=C(O)c1ncc2cc(Cl)c(F)cc2n1,train,5,0,1,443691 +pos,POS-C038379,O=C(O)c1ncc2ccccc2c1O,train,8,0,1,7389 +pos,POS-C038381,O=C(O)c1nccc2ccsc12,train,8,0,1,437096 +pos,POS-C038384,O=C(O)c1ncccc1O,train,10,0,1,429699 +pos,POS-C038385,O=C(O)c1ncccc1Oc1ccccc1,train,8,0,1,35522 +pos,POS-C038386,O=C(O)c1nccn2ccnc12,train,8,0,1,432578 +pos,POS-C038387,O=C(O)c1ncn(-c2ccccc2)n1,train,6,0,1,559806 +pos,POS-C038388,O=C(O)c1ncn(-c2ncccc2F)n1,train,6,0,1,436968 +pos,POS-C038390,O=C(O)c1ncn2cc(Cl)ccc12,train,5,0,1,436758 +pos,POS-C038391,O=C(O)c1ncnc2[nH]ccc12,train,8,0,1,432535 +pos,POS-C038392,O=C(O)c1ncnc2sccc12,train,8,0,1,432343 +pos,POS-C038393,O=C(O)c1ncoc1-c1ccccc1Cl,train,5,0,1,6381 +pos,POS-C038394,O=C(O)c1ncoc1C1CCC1,train,5,0,1,439118 +pos,POS-C038395,O=C(O)c1ncoc1C1CCCN(C(=O)C2CC2)C1,train,5,0,1,45636 +pos,POS-C038396,O=C(O)c1ncsc1-c1ccccc1,train,7,0,1,7291 +pos,POS-C038398,O=C(O)c1ncsc1Cc1ccccc1,train,8,0,1,20922 +pos,POS-C038399,O=C(O)c1nn(-c2ccc(F)c(F)c2)c2c1CCC2,train,6,0,1,36019 +pos,POS-C038400,O=C(O)c1nn(-c2ccc(F)cc2F)c2c1C1CCC2C1,train,6,0,1,512104 +pos,POS-C038401,O=C(O)c1nn(-c2ccc(F)cc2F)c2c1[C@@H]1CC[C@H]2C1,train,5,0,1,512099 +pos,POS-C038402,O=C(O)c1nn(-c2cccc(F)c2)c2c1CCC2,train,6,0,1,37008 +pos,POS-C038403,O=C(O)c1nn(-c2cccc(F)c2F)c2c1CCC2,train,6,0,1,36030 +pos,POS-C038405,O=C(O)c1nn(-c2ccccc2)cc1O,train,5,0,1,8495 +pos,POS-C038406,O=C(O)c1nn(-c2ccccc2F)c2c1CCC2,train,6,0,1,37023 +pos,POS-C038407,O=C(O)c1nn(Cc2ccccc2)c2ccccc12,train,5,0,1,83982 +pos,POS-C038410,O=C(O)c1nnc2ccccc2n1,train,5,0,1,436990 +pos,POS-C038411,O=C(O)c1nnn(-c2cc(F)cc(F)c2)c1-c1ccccn1,train,10,0,2,80253 +pos,POS-C038413,O=C(O)c1nnn(-c2ccc(F)cc2)c1C1CC1,train,5,0,1,21855 +pos,POS-C038414,O=C(O)c1nnn(-c2ccc3c(c2)OCCO3)c1-c1ccccn1,train,5,0,1,515547 +pos,POS-C038416,O=C(O)c1nnn(-c2cccc(F)c2)c1C1CC1,train,8,0,1,21847 +pos,POS-C038417,O=C(O)c1nnn(-c2ccccc2)c1C1CC1,train,8,0,1,22655 +pos,POS-C038418,O=C(O)c1oc(-c2ccccc2)nc1C(F)F,train,5,0,1,19635 +pos,POS-C038419,O=C(O)c1oc(C2CC2)nc1C(F)F,train,5,0,1,558853 +pos,POS-C038420,O=C(O)c1oc2ccccc2c1Cn1cccn1,train,8,0,1,451068 +pos,POS-C038421,O=C(O)c1occc1CN1C(=O)Cc2ccccc21,train,8,0,1,56886 +pos,POS-C038422,O=C(O)c1ocnc1C(F)F,train,5,0,1,427159 +pos,POS-C038424,O=C(O)c1sc(C2CC2)nc1-c1ccccc1,train,8,0,1,37418 +pos,POS-C038425,O=C(O)c1sc(C2CC2)nc1C1CC1,train,16,0,1,446752 +pos,POS-C038427,O=C(O)c1sc2ncccc2c1Cl,train,5,0,1,502216 +pos,POS-C038428,O=C(O)c1sccc1CN1CCCCCC1CO,train,8,0,1,452725 +pos,POS-C038429,O=C(O)c1sccc1CN1CCN(S(=O)(=O)c2ccccc2)CC1,train,8,0,1,517898 +pos,POS-C038430,O=C(O)c1sccc1S(=O)(=O)N1CCCc2ccccc21,train,5,0,1,59975 +pos,POS-C038432,O=C(O)c1scnc1C1CCCC1,train,7,0,1,440463 +pos,POS-C038433,O=C(O/N=C1\c2ccccc2-c2nc3ccccc3nc21)c1ccco1,train,5,0,1,536967 +pos,POS-C038434,O=C(OC(C(=O)c1ccccc1)c1ccccc1)c1cc2ccccc2oc1=O,train,5,0,1,361606 +pos,POS-C038435,O=C(OC(C(=O)c1ccccc1)c1ccccc1)c1cccc(N2C(=O)C3CC=CCC3C2=O)c1,train,5,0,1,401621 +pos,POS-C038436,O=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2ccc(C(F)(F)F)cc2N2CCCC2)CC1,train,24,0,1,286441 +pos,POS-C038437,O=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2cccc(Oc3ccccc3)c2)CC1,train,8,0,1,308096 +pos,POS-C038439,O=C(OC1C2CCC1C1CN(CCc3ccccc3)CC12)c1ccccc1,train,6,0,1,368448 +pos,POS-C038441,O=C(OC1CCN(c2ccccc2Cl)C1=O)c1n[nH]c(=O)c2ccccc12,train,5,0,1,239177 +pos,POS-C038442,O=C(OC1CN(c2nc3ccc(F)cc3s2)C1)c1cccnc1,train,5,0,1,117402 +pos,POS-C038443,O=C(OC1CN2CCC1CC2)N1CCc2ccccc2C1c1ccccc1,train,8,0,1,355785 +pos,POS-C038444,O=C(OC1C[C@@H]2CC3C[C@H](C1)N2CC3=O)c1c[nH]c2ccccc12,train,18,0,1,252599 +pos,POS-C038445,O=C(OC1Cc2c(O)cc(O)cc2OC1c1cc(=O)c(O)c2c(O)c(O)cc(C3Oc4cc(O)cc(O)c4CC3OC(=O)c3cc(O)c(O)c(O)c3)c2c1)c1cc(O)c(O)c(O)c1,train,5,0,1,556408 +pos,POS-C038449,O=C(OCC(O)CO)c1ccccc1Nc1ccnc2cc(Cl)ccc12,train,23,0,1,242889 +pos,POS-C038450,O=C(OCC1(O)C(O)C=CC(OC(=O)c2ccccc2)C1O)c1ccccc1,train,5,0,1,309794 +pos,POS-C038451,O=C(OCC1(O)C(OC(=O)c2ccccc2)C=CC(OC(=O)c2ccccc2)C1O)c1ccccc1,train,5,0,1,397880 +pos,POS-C038453,O=C(OCC1=CC(Cl)C(O)C(OC(=O)c2ccccc2)C1O)c1ccccc1,train,5,0,1,306519 +pos,POS-C038454,O=C(OCC1OC(Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)C(O)C(O)C1O)c1cc(O)c(O)c(O)c1,train,5,0,1,397786 +pos,POS-C038455,O=C(OCC1OC(Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)C(OC(=O)c2cc(O)c(O)c(O)c2)C(O)C1O)c1cc(O)c(O)c(O)c1,train,8,0,1,414834 +pos,POS-C038457,O=C(OCC1OC(Oc2ccc(O)cc2COC(=O)C2(O)C(O)CCC(=O)C2OC(=O)C2C=CCC2)C(OC(=O)C2C=CCC2)C(O)C1O)C1C=CCC1,train,4,0,1,499362 +pos,POS-C038459,O=C(OCCN(C1=NS(=O)(=O)c2ccccc21)c1ccc(Cl)cc1)c1cccs1,train,5,0,1,481324 +pos,POS-C038460,O=C(OCCN1CCCCC1)c1ccc(Br)cc1,train,5,0,1,70667 +pos,POS-C038461,O=C(OCCN1CCN(C2=NS(=O)(=O)c3ccccc32)CC1)c1ccccc1Br,train,5,0,1,281140 +pos,POS-C038462,O=C(OCCN1CCOCC1)C1(c2ccccc2)CCCC1,train,16,0,1,476916 +pos,POS-C038463,O=C(OCCN1CCOCC1)C1(c2ccccc2)CCCCC1,train,5,0,1,270828 +pos,POS-C038464,O=C(OCCOCCO)c1ccccc1Nc1cccc(C(F)(F)F)c1,train,13,0,1,209456 +pos,POS-C038466,O=C(OC[C@H]1OC[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1,train,5,0,1,538558 +pos,POS-C038469,O=C(OC[C@H]1O[C@@H](Oc2cc(O)c(C(=O)CCc3ccc(O)cc3)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1,train,5,0,1,398498 +pos,POS-C038470,O=C(OCc1cc(-c2cc3ccccc3o2)on1)C1CCCCC1,train,5,0,1,250953 +pos,POS-C038471,O=C(OCc1cc(-c2ccco2)on1)c1cc2ccccc2o1,train,4,0,1,465509 +pos,POS-C038472,O=C(OCc1cc(-c2ccco2)on1)c1ccc2ccccc2n1,train,8,0,1,198425 +pos,POS-C038473,O=C(OCc1ccc(Cl)cc1)c1cc(=O)[nH]c2ccccc12,train,8,0,1,156598 +pos,POS-C038474,O=C(OCc1ccccc1)N1CCCC(O)(CN2CCOCC2)C1,train,8,0,1,234876 +pos,POS-C038475,O=C(OCc1ccccc1)N1CCN(C(c2ccccc2)c2nn[nH]n2)CC1,train,8,0,1,288190 +pos,POS-C038476,O=C(OCc1ccccc1)N1CCNC2(CC2)C1,train,5,0,1,71509 +pos,POS-C038478,O=C(OCc1ccccc1)N1CCNCC1CO,train,8,0,1,48896 +pos,POS-C038479,O=C(OCc1ccccc1)N1CCNC[C@@H]1CO,train,5,0,1,48891 +pos,POS-C038480,O=C(OCc1ccccc1)N1CCNC[C@H]1CO,train,8,0,1,48876 +pos,POS-C038481,O=C(OCc1ccccc1)N1CCN[C@@H](CO)C1,train,5,0,1,48904 +pos,POS-C038482,O=C(OCc1ccccc1)N1C[C@H](O)C[C@@H]1CO,train,5,0,1,47916 +pos,POS-C038484,O=C(OCc1ccccc1)[C@@H]1C[C@@H]2CCC[C@@H]2N1,train,8,0,1,104518 +pos,POS-C038485,O=C(OCc1ccccc1)[C@H]1CN(Cc2ccccc2)CCN1Cc1ccccc1,train,8,0,1,551072 +pos,POS-C038487,O=C(OCc1ccccc1)c1nc2ccccc2nc1N1CCN(c2ccccn2)CC1,train,8,0,1,375157 +pos,POS-C038488,O=C(OCc1nc2ccccc2s1)c1ccc2c(c1)OCCO2,train,8,0,1,158352 +pos,POS-C038489,O=C(OCc1nc2ccccc2s1)c1cccc(Br)c1,train,5,0,1,511933 +pos,POS-C038490,O=C(ON1C(=O)CCC1=O)N1CCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1,train,15,0,1,544931 +pos,POS-C038491,O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(=O)c(O)c2c(O)c(O)cc([C@H]3Oc4cc(O)cc(O)c4C[C@H]3O)c2c1)c1cc(O)c(O)c(O)c1,train,5,0,1,415713 +pos,POS-C038492,O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1,train,5,0,1,329718 +pos,POS-C038493,O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1)c1cc(O)c(O)c(O)c1,train,5,0,1,329686 +pos,POS-C038495,O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@H]1c1ccc(O)c(O)c1)c1cc(O)c(O)c(O)c1,train,5,0,1,329655 +pos,POS-C038496,O=C(O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1c1c(O)cc(O)c(C(=O)c2ccc(O)cc2)c1O)c1ccc(O)cc1,train,5,0,1,384382 +pos,POS-C038497,O=C(O[C@@H]1[C@@H](O)[C@H](Oc2cc(O)c3c(c2)O[C@H](c2ccccc2)CC3=O)O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)O[C@@H]12)c1cc(O)c(O)c(O)c1,train,8,0,1,420529 +pos,POS-C038498,O=C(O[C@H](Cc1ccc(O)c(O)c1)C(=O)O)C1=Cc2cc(O)c(O)cc2[C@@H](c2ccc(O)c(O)c2)[C@@H]1C(=O)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O,train,3,0,1,415765 +pos,POS-C038499,O=C(O[C@H]1CN2CCC1CC2)N(Cc1cc(F)c(F)c(F)c1)c1cccc(F)c1,train,8,0,1,308088 +pos,POS-C038501,O=C(O[C@H]1[C@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)O[C@H](CO)[C@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1,train,13,0,1,397824 +pos,POS-C038503,O=C(Oc1c(-c2ccco2)oc2ccccc2c1=O)c1ccccc1I,train,8,0,1,273474 +pos,POS-C038504,O=C(Oc1c(/C=N/N2CCCCC2)sc2ccccc12)c1ccccc1,train,5,0,1,308524 +pos,POS-C038505,O=C(Oc1c(Cl)cc(Cl)c2cccnc12)N1CCOCC1,train,5,0,1,57102 +pos,POS-C038506,O=C(Oc1cc(O)c2c(c1)O[C@@H](c1ccc(O)c(O)c1)[C@H](O)C2)c1cc(O)c(O)c(O)c1,train,8,0,1,329673 +pos,POS-C038507,O=C(Oc1cc([C@H]2Oc3cc(O)cc(O)c3C[C@H]2O)cc2c([C@H]3Oc4cc(O)cc(O)c4C[C@H]3O)cc(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2c1=O)c1cc(O)c(O)c(O)c1,train,12,0,2,556379 +pos,POS-C038508,O=C(Oc1ccc(N(C(=O)c2ccncc2)S(=O)(=O)c2ccc(F)cc2)cc1)c1ccncc1,train,5,0,1,361567 +pos,POS-C038510,O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCN(Cc2cccc(Oc3ccccc3)c2)CC1,train,5,0,1,364807 +pos,POS-C038511,O=C(Oc1ccc2c3c(c(=O)oc2c1)CCCC3)c1ccccc1,train,8,0,1,275921 +pos,POS-C038512,O=C(Oc1ccc2cccc(OC(=O)N3CCOCC3)c2c1)N1CCOCC1,train,5,0,1,287338 +pos,POS-C038514,O=C(Oc1cccc(NC(=O)c2cccs2)c1)c1ccco1,train,8,0,1,116785 +pos,POS-C038515,O=C(Oc1cccc(NC2=NS(=O)(=O)c3ccccc32)c1)c1ccc(Cl)cc1Cl,train,3,0,1,273508 +pos,POS-C038516,O=C(Oc1cccc2c(OC(=O)N3CCCCC3)cccc12)N1CCCCC1,train,5,0,1,545775 +pos,POS-C038517,O=C(Oc1cccc2cccnc12)c1ccc2c3c(cccc13)CC2,train,10,0,2,328174 +pos,POS-C038520,O=C(Oc1coc(CSc2ncccn2)cc1=O)c1ccc([N+](=O)[O-])cc1,train,5,0,1,156214 +pos,POS-C038521,O=C(Oc1nsnc1N1CCCCC1)N(c1ccccc1)c1ccccc1,train,7,0,1,283273 +pos,POS-C038522,O=C([C@@H](Cc1cccc(C(F)(F)F)c1)NS(=O)(=O)c1cc(F)c2c(c1)CCNC2)N1CCCC1,train,24,0,1,354534 +pos,POS-C038523,O=C([C@@H](O)Cc1ccccc1)N1CCC(c2ccc(F)cc2)CC1,train,5,0,1,286666 +pos,POS-C038524,O=C([C@@H]1CCCN(c2ccc3[nH]c(C4(n5cc(Cl)cn5)CC4)nc3n2)C1)N1CCCC1,train,8,0,1,545649 +pos,POS-C038525,O=C([C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)c1ccc2ccccc2c1)N1CCCC(O)CC1,train,8,0,1,496101 +pos,POS-C038526,O=C([C@@H]1C[C@H]2CC[C@@H]1O2)N1CCC(c2n[nH]c(=O)[nH]2)CC1,train,5,0,1,75886 +pos,POS-C038527,O=C([O-])C[n+]1c(-c2cscn2)[nH]c2ccccc21,train,8,0,1,35351 +pos,POS-C038528,O=C([O-])C[n+]1c[nH]c2c1CCCC2,train,5,0,1,441075 +pos,POS-C038529,O=C([O-])Cc1c[n+]2ccsc2[nH]1,train,8,0,1,432851 +pos,POS-C038531,O=C(c1[nH]nc2nc[nH]c(=O)c12)N(Cc1ccccc1F)C1CC1,train,5,0,1,120831 +pos,POS-C038532,O=C(c1[nH]ncc1Br)N1CCCC1Cc1cccc(F)c1,train,5,0,1,89007 +pos,POS-C038533,O=C(c1c(-c2ccccc2)oc2ccc(O)cc12)N1CCOCC1,train,13,0,2,244337 +pos,POS-C038534,O=C(c1c(Cl)cccc1Cl)N1CCCc2ccccc21,train,5,0,1,118387 +pos,POS-C038536,O=C(c1c(F)cccc1Cl)N1CCN(CC(O)C2CC2)CC1,train,8,0,1,141188 +pos,POS-C038541,O=C(c1c(O)cc(O)cc1O)C(c1coc2cc(O)cc(O)c2c1=O)C(c1ccc(O)cc1)c1ccc(O)cc1,train,5,0,1,405018 +pos,POS-C038542,O=C(c1c2ccccc2cc2ccccc12)N1CCC(N2CCC[C@@H](C(=O)N3CCOCC3)C2)CC1,train,5,0,1,406429 +pos,POS-C038543,O=C(c1c[nH]c(=O)c2ccccc12)N1CCC2(C1)C(=O)Nc1ccccc12,train,5,0,1,304294 +pos,POS-C038546,O=C(c1c[nH]c2ccc(Br)cc12)C1CCCN1C(=O)OCc1ccccc1,train,5,0,1,306158 +pos,POS-C038547,O=C(c1c[nH]c2ccc(Br)cc12)[C@@H]1CCCN1C(=O)OCc1ccccc1,train,5,0,1,306163 +pos,POS-C038548,O=C(c1c[nH]c2ccccc12)N1CCCC(Oc2cccnn2)C1,train,5,0,1,473312 +pos,POS-C038550,O=C(c1c[nH]c2ncccc12)N1CCN(C2CCCCC2)CC1,train,8,0,1,476199 +pos,POS-C038553,O=C(c1cc(-c2ccc(Cl)cc2)n[nH]1)N1CCCC(c2nnc3ccccn23)C1,train,8,0,1,306482 +pos,POS-C038554,O=C(c1cc(-c2ccc(F)cc2)c[nH]1)N1CC(S(=O)(=O)Cc2ccco2)C1,train,5,0,1,243533 +pos,POS-C038556,O=C(c1cc(-c2ccccc2)on1)N1CC(Cn2ccnc2)C1,train,8,0,1,467089 +pos,POS-C038559,O=C(c1cc(-c2ccccc2)on1)N1CCC2(CC1)OCCO2,train,8,0,1,171702 +pos,POS-C038560,O=C(c1cc(-c2ccco2)on1)N(CCn1ccc(C(F)(F)F)n1)C1CCCC1,train,8,0,1,248618 +pos,POS-C038562,O=C(c1cc(-c2ccco2)on1)N1CC(Oc2nc3c(C(F)(F)F)cccc3s2)C1,train,8,0,1,238703 +pos,POS-C038563,O=C(c1cc(-c2ccco2)on1)N1CCC(c2cccs2)CC1,train,8,0,1,466677 +pos,POS-C038564,O=C(c1cc(-c2ccco2)on1)N1CCCN(C2CCC2)CC1,train,8,0,1,183511 +pos,POS-C038565,O=C(c1cc(-c2cccs2)[nH]n1)N1CC(Oc2cccnc2)C1,train,8,0,1,516114 +pos,POS-C038566,O=C(c1cc(-c2cccs2)[nH]n1)N1CCCN(C2CCN(Cc3ccccc3)C2=O)CC1,train,8,0,1,368293 +pos,POS-C038567,O=C(c1cc(-c2ccoc2)n[nH]1)N1CC(C2CCOCC2)C1,train,5,0,1,138429 +pos,POS-C038568,O=C(c1cc(-c2cnc3[nH]ccc3c2)ccn1)N1CC2(CCC2)C1c1cccnc1,train,8,0,1,363180 +pos,POS-C038569,O=C(c1cc(-n2cccc2)ccn1)N1CCn2c1nc1ccccc12,train,13,0,2,240511 +pos,POS-C038570,O=C(c1cc(=O)[nH]c(C2CC2)n1)N1CCC(N2CCOC2=O)CC1,train,5,0,1,144134 +pos,POS-C038571,O=C(c1cc(=O)[nH]c(C2CC2)n1)N1CCCc2ncccc21,train,5,0,1,127911 +pos,POS-C038572,O=C(c1cc(=O)[nH]c(C2CC2)n1)N1C[C@H]2COC[C@@]2(C(=O)N2CCCC2)C1,train,8,0,1,265641 +pos,POS-C038573,O=C(c1cc(=O)[nH]c2c1CCCC2)N1CCOc2ccccc2C1,train,8,0,1,252572 +pos,POS-C038575,O=C(c1cc(=O)c(OCc2ccccc2)co1)N1CCN(c2cccc(Cl)c2)CC1,train,8,0,1,546893 +pos,POS-C038577,O=C(c1cc(=O)c2ccccc2o1)N1CC(S(=O)(=O)c2ccc(F)cc2)C1,train,8,0,1,239396 +pos,POS-C038578,O=C(c1cc(=O)c2ccccc2o1)N1CCC(c2cccs2)C1,train,8,0,1,202683 +pos,POS-C038580,O=C(c1cc(=O)n2[nH]cnc2n1)N1CCC(Cc2ccccc2)C1,train,8,0,1,168737 +pos,POS-C038581,O=C(c1cc(Br)cs1)N(Cc1ccsc1)C1CC1,train,5,0,1,37803 +pos,POS-C038582,O=C(c1cc(Br)cs1)N1CC(Cn2ccnc2)C1,train,5,0,1,23370 +pos,POS-C038583,O=C(c1cc(C(F)(F)F)c[nH]c1=O)N(Cc1ccccn1)C1CC1,train,8,0,1,120434 +pos,POS-C038587,O=C(c1cc(C2CC2)[nH]n1)N1CCN(c2ccc(Cl)cc2)CC1,train,8,0,1,468462 +pos,POS-C038589,O=C(c1cc(C2CC2)oc1C1CC1)N1CCCC(c2ccn[nH]2)C1,train,8,0,1,480284 +pos,POS-C038590,O=C(c1cc(C2CC2)on1)N(C1CCCCC1)C1CCCCC1,train,8,0,1,271173 +pos,POS-C038591,O=C(c1cc(C2CC2)on1)N1CC(Oc2ccnc(C(F)(F)F)c2)C1,train,5,0,1,120541 +pos,POS-C038592,O=C(c1cc(C2CC2)on1)N1CCC(COc2ncccc2C(F)(F)F)CC1,train,8,0,1,251752 +pos,POS-C038593,O=C(c1cc(C2CC2)on1)N1CCC(Oc2ccsc2)CC1,train,5,0,1,135028 +pos,POS-C038594,O=C(c1cc(C2CCOCC2)ncn1)N1CCN(C(c2ccccc2)c2ccccc2)CC1,train,5,0,1,552194 +pos,POS-C038595,O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(C(=O)C2CC2)CC1,train,16,0,1,364545 +pos,POS-C038596,O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCNCC1,train,8,0,1,279814 +pos,POS-C038597,O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCn2nc(C(F)(F)F)nc2C1,train,8,0,1,328277 +pos,POS-C038598,O=C(c1cc(Cl)c2c(c1)OCCCO2)N(CC(F)F)CC1CCC1,train,8,0,1,178336 +pos,POS-C038599,O=C(c1cc(Cl)ccc1-n1cnnn1)N1CCN(CC2CCCO2)CC1,train,8,0,1,182313 +pos,POS-C038603,O=C(c1cc(F)c(Oc2ccccc2)c(F)c1)N1C[C@@H](O)C[C@H]1CO,train,5,0,1,206083 +pos,POS-C038605,O=C(c1cc(F)cc2ccoc12)N1CCC(N2CCNC2=O)CC1,train,5,0,1,171055 +pos,POS-C038607,O=C(c1cc(F)ccc1F)N1CCC2(C1)Nc1cccnc1N=C2NCc1ccccc1,train,8,0,1,362746 +pos,POS-C038608,O=C(c1cc(N2CCNC2=O)ccc1F)N1CCCN(c2ccccc2Cl)CC1,train,8,0,1,312218 +pos,POS-C038609,O=C(c1cc(N2CCOCC2)ncn1)N1CCc2ccccc2C1,train,4,0,1,218826 +pos,POS-C038611,O=C(c1cc(OCC(F)F)ccn1)N1CCC(Cc2ccccc2)C1,train,8,0,1,251507 +pos,POS-C038612,O=C(c1cc(Oc2ccccc2)ccn1)N1CCOCC1CCO,train,8,0,1,217859 +pos,POS-C038613,O=C(c1cc(S(=O)(=O)N2CCCC2Cc2ccccc2Cl)c[nH]1)N1CCCC1,train,8,0,1,291634 +pos,POS-C038614,O=C(c1cc(S(=O)(=O)Nc2ccccc2F)c(F)cc1Cl)N1CCN2CCC[C@@H]2C1,train,5,0,1,281261 +pos,POS-C038616,O=C(c1cc2c(F)ccc(F)c2[nH]1)N1Cc2cnn(-c3ccccc3)c2C1,train,5,0,1,274005 +pos,POS-C038617,O=C(c1cc2c([nH]c1=O)CCCC2)N1CCCC(Oc2ccccc2Cl)C1,train,5,0,1,315046 +pos,POS-C038619,O=C(c1cc2c(s1)-c1ccsc1CC2)N1CCN(c2ccccn2)CC1,train,8,0,1,280493 +pos,POS-C038620,O=C(c1cc2c(s1)CCC(C(=O)N1CCN(c3ccccn3)CC1)C2)N1CCCCC1,train,8,0,1,370304 +pos,POS-C038621,O=C(c1cc2c(s1)CCCCC2)N1CCC(n2c(=O)[nH]c3ccccc32)CC1,train,8,0,1,339367 +pos,POS-C038623,O=C(c1cc2cc(F)ccc2[nH]1)N1CCCC(Cn2ccnn2)C1,train,5,0,1,171173 +pos,POS-C038626,O=C(c1cc2cccc(C(F)(F)F)c2[nH]c1=O)N1CCS(=O)(=O)CC1,train,5,0,1,85694 +pos,POS-C038629,O=C(c1cc2ccccc2[nH]1)N1CCCC(Oc2cnccn2)C1,train,8,0,1,473140 +pos,POS-C038630,O=C(c1cc2ccccc2[nH]1)N1CCN(c2ccc(=O)n(-c3ccc(Cl)cc3)n2)CC1,train,5,0,1,348900 +pos,POS-C038631,O=C(c1cc2ccccc2c(=O)o1)N1CCCc2ccccc21,train,8,0,1,532647 +pos,POS-C038632,O=C(c1cc2ccccc2n1Cc1ccccc1F)N1CCC2C(CCC(=O)N2C2CC2)C1,train,5,0,1,392227 +pos,POS-C038633,O=C(c1cc2ccccc2o1)N1CC(Oc2nccs2)C1,train,5,0,1,84084 +pos,POS-C038634,O=C(c1cc2ccccc2o1)N1CCSC(c2ccco2)CC1,train,8,0,1,208242 +pos,POS-C038635,O=C(c1cc2ccccc2oc1=O)c1coc2c1cc(O)c1ccccc12,train,6,0,1,327906 +pos,POS-C038636,O=C(c1cc2ccccc2s1)N(Cc1ccsc1)C1CC1,train,8,0,1,163057 +pos,POS-C038637,O=C(c1cc2ccccc2s1)N1CC(Cn2cc(Cl)cn2)C1,train,8,0,1,120088 +pos,POS-C038638,O=C(c1cc2ccccc2s1)N1CCC(c2ccsc2)CC1,train,5,0,1,208561 +pos,POS-C038640,O=C(c1cc2ccccn2c1)N1CCCC(Cc2nc(-c3ccsc3)no2)C1,train,8,0,1,309006 +pos,POS-C038642,O=C(c1cc2ccncc2c(=O)[nH]1)N1CCC2(CC1)CC2(F)F,train,8,0,1,461758 +pos,POS-C038644,O=C(c1cc2n(n1)CCCC2)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1,train,8,0,1,343466 +pos,POS-C038645,O=C(c1cc2n(n1)CCCO2)N1CCC(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)CC1,train,8,0,1,341896 +pos,POS-C038647,O=C(c1cc2nc(-c3ccccc3)cc(=O)n2[nH]1)N1CCN(C(=O)C2CC2)CC1,train,5,0,1,311658 +pos,POS-C038648,O=C(c1cc2ncccc2o1)N1CCCC(N2CCCC2=O)C1,train,8,0,1,175460 +pos,POS-C038649,O=C(c1cc2occc2s1)N1CCN(C(=O)C2CC23CCNCC3)CC1,train,8,0,1,262328 +pos,POS-C038652,O=C(c1ccc(-c2ccc(Cl)cc2)o1)N(Cc1ccccn1)c1ccc(N2CCNCC2)cc1,train,18,0,1,391313 +pos,POS-C038653,O=C(c1ccc(-c2ccc(F)cc2)s1)N1CCN(c2cccnn2)CC1,train,8,0,1,478153 +pos,POS-C038658,O=C(c1ccc(-c2ccccc2)cc1)N1CCN(c2ccc(-n3cccn3)nn2)CC1,train,8,0,1,364119 +pos,POS-C038659,O=C(c1ccc(-c2cccs2)cc1)N1CC(n2ccnn2)C1,train,5,0,1,121714 +pos,POS-C038660,O=C(c1ccc(-c2ccsc2)cc1)N1CC(n2nccn2)C1,train,8,0,1,121649 +pos,POS-C038665,O=C(c1ccc(-c2csc(C3CC3)n2)cc1)N1CCCCCC1,train,8,0,1,259511 +pos,POS-C038666,O=C(c1ccc(-c2csnn2)cc1)N1CCCC1,train,5,0,1,40614 +pos,POS-C038668,O=C(c1ccc(-c2nc3ccc(F)cc3o2)cc1)N1CCN(C(=O)C2(O)CC2)CC1,train,8,0,1,331263 +pos,POS-C038669,O=C(c1ccc(-c2ncn[nH]2)cc1)N1CCOC(C(F)F)C1,train,5,0,1,60755 +pos,POS-C038670,O=C(c1ccc(-c2noc(C3CC3)n2)cc1)N1CCCN(c2nc3ncccc3o2)CC1,train,5,0,1,351573 +pos,POS-C038671,O=C(c1ccc(-n2ccc(C(F)(F)F)n2)cc1)N1CCC(C(O)c2ccccc2)CC1,train,8,0,1,350605 +pos,POS-C038672,O=C(c1ccc(-n2cccc2)cc1)N1C2CCC1CC(n1cccn1)C2,train,5,0,1,313496 +pos,POS-C038673,O=C(c1ccc(-n2cccc2)cc1)N1CC(N2C(=O)CNC2=O)C1,train,5,0,1,165209 +pos,POS-C038674,O=C(c1ccc(-n2cccc2)cc1)N1CCCC1Cn1nccn1,train,8,0,1,214881 +pos,POS-C038675,O=C(c1ccc(-n2cccn2)nc1)N1CCCC(c2ccn[nH]2)C1,train,5,0,1,173201 +pos,POS-C038676,O=C(c1ccc(-n2cncn2)cc1)N1CC=C(c2ccc(F)cc2)CC1,train,5,0,1,276530 +pos,POS-C038677,O=C(c1ccc(-n2cnnc2)cc1)N1CCC(C(O)c2ccccc2)CC1,train,6,0,1,313692 +pos,POS-C038678,O=C(c1ccc(-n2nnc3cccnc32)cc1)N(c1ncccc1Cl)[C@@H]1CCCNC1,train,8,0,1,544776 +pos,POS-C038679,O=C(c1ccc(/C=C/c2n[nH]c3ccccc23)cc1)N1CCNCC1,train,5,0,1,282920 +pos,POS-C038680,O=C(c1ccc(=O)[nH]c1)N1CCN(C(=O)C2CC2C2CCCCC2)CC1,train,8,0,1,297970 +pos,POS-C038682,O=C(c1ccc(=O)n(Cc2cccc(F)c2)n1)N1CCCC1,train,5,0,1,126520 +pos,POS-C038683,O=C(c1ccc(=O)n(Cc2ccccc2Cl)c1)N1CCc2ccccc21,train,5,0,1,541267 +pos,POS-C038684,O=C(c1ccc(Br)cc1)N1CCC(Oc2ccc(Cl)cn2)CC1,train,5,0,1,163091 +pos,POS-C038685,O=C(c1ccc(Br)cc1)N1CCN(c2ccc(-c3ccccc3)nn2)CC1,train,8,0,1,485916 +pos,POS-C038686,O=C(c1ccc(Br)cc1)N1CCc2cc(-c3ccno3)ccc21,train,5,0,1,198589 +pos,POS-C038689,O=C(c1ccc(Br)cn1)N1CC(CO)C1,train,5,0,1,446692 +pos,POS-C038690,O=C(c1ccc(Br)cn1)N1CCN(C(=O)C2CCCO2)CC1,train,5,0,1,98077 +pos,POS-C038692,O=C(c1ccc(Br)o1)N(Cc1ccccc1)CC1CCC1,train,8,0,1,169940 +pos,POS-C038693,O=C(c1ccc(Br)o1)N1CC(Cn2ccnc2)C1,train,5,0,1,23360 +pos,POS-C038694,O=C(c1ccc(Br)o1)N1CCC(COc2ccncc2Cl)CC1,train,5,0,1,516520 +pos,POS-C038696,O=C(c1ccc(Br)o1)N1CCC(Oc2nccs2)C1,train,5,0,1,449049 +pos,POS-C038697,O=C(c1ccc(Br)o1)N1CCC(c2cccs2)CC1,train,5,0,1,60176 +pos,POS-C038698,O=C(c1ccc(Br)o1)N1CCN(Cc2nnnn2-c2ccccc2)CC1,train,5,0,1,165987 +pos,POS-C038699,O=C(c1ccc(Br)o1)N1CCN(c2ccccn2)CC1,train,8,0,1,60076 +pos,POS-C038700,O=C(c1ccc(C(=O)N2CCC(N3CCCC3)CC2)c(Nc2ccccc2)c1)N1CCC(N2CCCC2)CC1,train,4,0,1,411418 +pos,POS-C038701,O=C(c1ccc(C(=O)N2CCC(c3ccccc3)C2)cc1)N1CCC(c2ccccc2)C1,train,5,0,1,398416 +pos,POS-C038704,O=C(c1ccc(C(F)(F)F)cc1)N1CCOC2CCCCC21,train,5,0,1,517604 +pos,POS-C038705,O=C(c1ccc(C(F)(F)F)cc1N1CCCC1)N1CCC(c2cn[nH]c2)CC1,train,8,0,1,483599 +pos,POS-C038707,O=C(c1ccc(C(F)(F)F)nc1)N1CCC(COc2ccc3nc(C4CC4)cn3n2)CC1,train,5,0,1,333650 +pos,POS-C038710,O=C(c1ccc(C(F)(F)F)nc1)N1CCCC1c1cccnc1,train,8,0,1,120405 +pos,POS-C038711,O=C(c1ccc(C(F)(F)F)s1)N1CCC2(C1)Nc1cccnc1N=C2NC1CCCC1,train,5,0,1,312627 +pos,POS-C038713,O=C(c1ccc(C2CC2)[nH]c1=O)N1CCCCCC1c1ccncc1,train,8,0,1,289472 +pos,POS-C038714,O=C(c1ccc(C2CC2)[nH]c1=O)N1CCCc2cc(F)ccc21,train,8,0,1,472344 +pos,POS-C038715,O=C(c1ccc(C2CCCCC2)cc1)N1CCCC(n2ccnn2)C1,train,8,0,1,540142 +pos,POS-C038716,O=C(c1ccc(CN2C(=O)CSc3ncccc32)cc1)N1CCN(c2ccccn2)CC1,train,8,0,1,364872 +pos,POS-C038717,O=C(c1ccc(CN2CCOCC2)cc1)N1CCN(C2CC2)CC1,train,5,0,1,270093 +pos,POS-C038718,O=C(c1ccc(CN[C@@H]2CC(Cn3cccn3)C[C@H]2O)cc1)N1CCOCC1,train,8,0,1,324291 +pos,POS-C038721,O=C(c1ccc(COc2cccc3ccccc23)o1)N1CCCC1,train,8,0,1,280905 +pos,POS-C038722,O=C(c1ccc(CSc2ccccc2)cc1)N1CCCCCC1,train,16,0,1,291491 +pos,POS-C038723,O=C(c1ccc(Cc2ccccc2)[nH]1)N1CCCCC1c1ncc[nH]1,train,8,0,1,539374 +pos,POS-C038724,O=C(c1ccc(Cl)c(N2CCCC2)n1)N1CCCCC12CC1CCC(C2)N1,train,5,0,1,325013 +pos,POS-C038726,O=C(c1ccc(Cl)cc1)N1CCC(=Cc2ccc(C3=NCCO3)cc2)CC1,train,8,0,1,332306 +pos,POS-C038727,O=C(c1ccc(Cl)cc1)N1CCC(CCOc2ccccc2)CC1,train,8,0,1,286219 +pos,POS-C038730,O=C(c1ccc(Cl)cc1)N1CCN(c2ccc(-c3ccc4ccccc4c3)nn2)CC1,train,5,0,1,373864 +pos,POS-C038732,O=C(c1ccc(Cl)cc1Cl)N1CC(Cn2ccnc2)C1,train,5,0,1,58689 +pos,POS-C038734,O=C(c1ccc(Cl)s1)N(Cc1ccco1)C1CCOCC1,train,5,0,1,92412 +pos,POS-C038735,O=C(c1ccc(Cl)s1)N1CCC(c2ccsc2)CC1,train,8,0,1,60646 +pos,POS-C038736,O=C(c1ccc(Cl)s1)N1CCCC(Oc2cnccn2)C1,train,8,0,1,453833 +pos,POS-C038738,O=C(c1ccc(Cn2ccnn2)o1)N1CCC2(CCCC2)CC1,train,5,0,1,187733 +pos,POS-C038739,O=C(c1ccc(Cn2cncn2)cc1)N1CCc2ccccc21,train,5,0,1,528092 +pos,POS-C038741,O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1,train,32,0,1,310477 +pos,POS-C038742,O=C(c1ccc(F)c2occc12)N1CCCC(N2CCNC2=O)C1,train,5,0,1,171042 +pos,POS-C038743,O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1,train,32,0,1,333691 +pos,POS-C038745,O=C(c1ccc(F)cc1)N1CCCC(C(=O)N2CCOC3CCCCC32)C1,train,8,0,1,322750 +pos,POS-C038747,O=C(c1ccc(F)cc1)N1CCCN(C(=O)C(O)c2ccc(Cl)cc2F)CC1,train,5,0,1,279075 +pos,POS-C038748,O=C(c1ccc(F)cc1)N1CCCN(C(=O)c2csc(Cc3ccccc3)n2)CC1,train,8,0,1,350729 +pos,POS-C038750,O=C(c1ccc(F)cc1)N1CCN(Cc2nc(C3CC3)cs2)CC1,train,8,0,1,216803 +pos,POS-C038752,O=C(c1ccc(F)cc1Cl)N1CC(N2CC3CCCC3C2)C1,train,8,0,1,178349 +pos,POS-C038753,O=C(c1ccc(F)cc1Cl)N1CCC(c2cccs2)C1,train,8,0,1,456094 +pos,POS-C038754,O=C(c1ccc(F)cn1)N1CCc2c(cnn2-c2ccccc2)C1,train,8,0,1,201886 +pos,POS-C038755,O=C(c1ccc(I)cc1)c1c[nH]cc1-c1ccccc1,train,10,0,1,156837 +pos,POS-C038756,O=C(c1ccc(N2C(=O)CCC2=O)cc1)N(Cc1ccccn1)c1nc2ccccc2s1,train,5,0,1,493442 +pos,POS-C038759,O=C(c1ccc(N2CCN(CCO)CC2)nc1)N1CCOCC1,train,8,0,1,464769 +pos,POS-C038760,O=C(c1ccc(N2CCN(c3ncccn3)CC2)nn1)N1CCc2ccccc21,train,5,0,1,486940 +pos,POS-C038762,O=C(c1ccc(N2CCOCC2)cc1)N1CC2CCCC2(COc2ncc(F)cn2)C1,train,7,0,1,492724 +pos,POS-C038764,O=C(c1ccc(NC(=S)Nc2ccccc2)cc1)N1CCCC1,train,5,0,1,214216 +pos,POS-C038766,O=C(c1ccc(NCC2CC2)nc1)N1CCC(c2c[nH]c3ncccc23)CC1,train,5,0,1,339900 +pos,POS-C038768,O=C(c1ccc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)N1CCCCCC1,train,8,0,1,538779 +pos,POS-C038770,O=C(c1ccc(Nc2nccc(-c3cc4ccccc4s3)n2)cc1)N1CCC(N2CCCC2)CC1,train,5,0,1,552979 +pos,POS-C038771,O=C(c1ccc(O)c(Cl)c1)N1CCC(C2CCOCC2)CC1,train,5,0,1,186013 +pos,POS-C038772,O=C(c1ccc(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O)C(O)Cc1ccc(O)cc1,train,5,0,1,319021 +pos,POS-C038773,O=C(c1ccc(O)cc1)c1c(O)cc(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O,train,5,0,1,254516 +pos,POS-C038775,O=C(c1ccc(OC(F)(F)F)cc1)N1CCCC(Oc2ccncc2)C1,train,8,0,1,206119 +pos,POS-C038776,O=C(c1ccc(OC(F)(F)F)cc1)N1CCCN(C2CCSCC2)CC1,train,8,0,1,226913 +pos,POS-C038778,O=C(c1ccc(OC(F)(F)F)cc1)N1C[C@H]2C[C@@H]1CC2NS(=O)(=O)c1cccs1,train,8,0,1,206183 +pos,POS-C038780,O=C(c1ccc(OC(F)F)nc1)N1CCCC1c1ccncc1,train,16,0,1,461742 +pos,POS-C038781,O=C(c1ccc(OC(F)F)nc1)N1CCOC2(CCCCCC2)C1,train,5,0,1,186084 +pos,POS-C038782,O=C(c1ccc(OC2CCCC2)nc1)N1CC(n2nccn2)C1,train,5,0,1,140081 +pos,POS-C038783,O=C(c1ccc(OC2CCCC2)nc1)N1CC2CN(c3nccs3)CC2C1,train,8,0,1,293215 +pos,POS-C038784,O=C(c1ccc(OCC(F)F)nc1)N1CCC1c1cccc(F)c1,train,7,0,1,161700 +pos,POS-C038785,O=C(c1ccc(OCC2CCCCC2)cc1)N1CC2(CCNCC2)[C@H]2COC[C@H]21,train,8,0,1,372021 +pos,POS-C038788,O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12,train,16,0,1,398323 +pos,POS-C038789,O=C(c1ccc(OCCOc2ccccc2)cc1)N1CCOCC1,train,8,0,1,257725 +pos,POS-C038790,O=C(c1ccc(OCc2ccccc2)cc1)C1CCNCC1,train,5,0,1,479765 +pos,POS-C038791,O=C(c1ccc(Oc2ccc(F)cc2)cc1)N1CCCNCC1,train,8,0,1,213056 +pos,POS-C038792,O=C(c1ccc(Oc2ccccc2)cc1)N1C2CCC1COC2,train,7,0,1,250651 +pos,POS-C038793,O=C(c1ccc(Oc2ccccc2)cc1)N1CC(Nc2ncccn2)C1,train,8,0,1,278199 +pos,POS-C038794,O=C(c1ccc(Oc2ccccc2)cc1Cl)c1c[nH]c2ncnc(N[C@@H]3CC[C@@H](CO)OC3)c12,train,7,0,1,374855 +pos,POS-C038796,O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CC(n2nccn2)C1,train,5,0,1,140364 +pos,POS-C038797,O=C(c1ccc([N+](=O)[O-])cc1Cl)N1CCN(CC2CC2)CC1,train,8,0,1,98392 +pos,POS-C038799,O=C(c1ccc2[nH]ccc2c1)N1CCC(Oc2cccnn2)CC1,train,5,0,1,473262 +pos,POS-C038800,O=C(c1ccc2[nH]cnc2n1)N1CCOC(c2ccc(Br)cc2)C1,train,5,0,1,160965 +pos,POS-C038802,O=C(c1ccc2c(=O)[nH]cnc2c1)N1CCC(C(F)F)CC1,train,5,0,1,89636 +pos,POS-C038803,O=C(c1ccc2c(c1)CCCC2)N1CCCCC1c1nc(=O)[nH][nH]1,train,5,0,1,225384 +pos,POS-C038804,O=C(c1ccc2c(c1)N(Cc1ccc(F)cc1)C(=O)CO2)N1CCN(c2ccccn2)CC1,train,8,0,1,374985 +pos,POS-C038805,O=C(c1ccc2c(c1)OCCO2)N1CCC(C(=O)O)(C(F)(F)F)C1,train,5,0,1,87619 +pos,POS-C038806,O=C(c1ccc2c(c1)OCCO2)N1CCCCC1,train,8,0,1,70221 +pos,POS-C038807,O=C(c1ccc2c(c1)OCO2)N1C2CCC1CC(n1ccnc1)C2,train,5,0,1,213806 +pos,POS-C038809,O=C(c1ccc2c(c1)OCO2)N1CCC(c2cccs2)CC1,train,8,0,1,169568 +pos,POS-C038810,O=C(c1ccc2c(c1)OCO2)N1CCCC(Oc2ccncn2)C1,train,5,0,1,168192 +pos,POS-C038812,O=C(c1ccc2c(c1)OCO2)N1CCN(CC(O)C2CC2)CC1,train,5,0,1,187219 +pos,POS-C038813,O=C(c1ccc2c(c1)OCO2)N1CCN(c2cc(-c3ccccc3)[nH]n2)CC1,train,8,0,1,309106 +pos,POS-C038814,O=C(c1ccc2c(c1)OCO2)N1CCN(c2nc3c(C(F)(F)F)cccc3s2)CC1,train,5,0,1,275284 +pos,POS-C038815,O=C(c1ccc2c(c1)OCO2)N1CCOC2(CCOCC2)C1,train,5,0,1,141008 +pos,POS-C038816,O=C(c1ccc2c(c1)OCO2)N1CCc2nc3cc[nH]n3c(=O)c2C1,train,5,0,1,160115 +pos,POS-C038820,O=C(c1ccc2c(ccn2-c2ccc(F)cc2)c1)N1CC(N2CCN(C(=O)c3nccs3)CC2)C1,train,7,0,1,384084 +pos,POS-C038821,O=C(c1ccc2c(n1)OCCO2)N1CCN(CCc2ccccc2)CC1,train,8,0,1,289718 +pos,POS-C038822,O=C(c1ccc2cc[nH]c2c1)N1CCc2c([nH]c(-c3ccc(F)cc3)nc2=O)C1,train,8,0,1,328698 +pos,POS-C038823,O=C(c1ccc2cc[nH]c2c1)N1C[C@H]2C[C@@H]1CC2NS(=O)(=O)c1cccs1,train,5,0,1,249592 +pos,POS-C038824,O=C(c1ccc2ccccc2c1)N1CCOC(c2ccccc2)C1,train,8,0,1,307610 +pos,POS-C038827,O=C(c1ccc2ccccc2n1)N1CCC(COc2ccc(F)cn2)C1,train,8,0,1,277600 +pos,POS-C038828,O=C(c1ccc2ccccc2n1)N1CCN(c2ccccc2)CC1,train,8,0,1,538076 +pos,POS-C038829,O=C(c1ccc2cccnn12)N1CCOC2(CCOCC2)CC1,train,8,0,1,183220 +pos,POS-C038830,O=C(c1ccc2n[nH]c(=O)n2c1)N1CCc2cc(F)ccc21,train,5,0,1,82670 +pos,POS-C038832,O=C(c1ccc2nc[nH]c2c1)N1CCC(Cn2nc3c(cc2=O)CCC3)CC1,train,8,0,1,542516 +pos,POS-C038833,O=C(c1ccc2nc[nH]c2c1)N1CCN(c2nc(-c3ccccn3)nc3c2CCC3)CC1,train,8,0,1,365028 +pos,POS-C038834,O=C(c1ccc2nc[nH]c2c1)N1CCc2c(nc3cc(-c4ccccc4Cl)[nH]n3c2=O)C1,train,8,0,1,491503 +pos,POS-C038835,O=C(c1ccc2nccn2n1)N1CCN(S(=O)(=O)C2CC2)CC1,train,8,0,1,69862 +pos,POS-C038837,O=C(c1ccc2nccnc2c1)N1CC2CC1CS2(=O)=O,train,5,0,1,453685 +pos,POS-C038838,O=C(c1ccc2nccnc2c1)N1CC2CCCC2(COc2ncc(F)cn2)C1,train,8,0,1,308300 +pos,POS-C038840,O=C(c1ccc2ncn(-c3ccc(Cl)cc3)c2c1)N1CCCN(CC2CCCO2)CC1,train,8,0,1,549158 +pos,POS-C038841,O=C(c1ccc2ncsc2c1)N1CC(COc2cccnc2)C1,train,8,0,1,162274 +pos,POS-C038842,O=C(c1ccc2ncsc2c1)N1CCC(c2ccsc2)C1,train,5,0,1,121431 +pos,POS-C038844,O=C(c1ccc2nnc(C3CC3)n2n1)N1CCN(c2ccc(F)c(Cl)c2)CC1,train,8,0,1,478318 +pos,POS-C038846,O=C(c1ccc2nsnc2c1)N1CC(n2c(C3CC3)nc3ccccc32)C1,train,8,0,1,276884 +pos,POS-C038847,O=C(c1ccc2snnc2c1)N1CCN(c2ccccn2)CC1,train,5,0,1,462016 +pos,POS-C038849,O=C(c1ccc[nH]c1=O)N1CCC(Oc2cnccn2)CC1,train,5,0,1,457560 +pos,POS-C038851,O=C(c1cccc(-c2c(F)cccc2F)c1)N1CCC[C@H](O)C1,train,8,0,1,206051 +pos,POS-C038853,O=C(c1cccc(-c2nccnc2N2CCCC2)c1)N1CCN(c2ccccc2)CC1,train,8,0,1,378331 +pos,POS-C038854,O=C(c1cccc(-c2noc(=O)[nH]2)c1)N1CCC(c2nnc3n2CCC3)CC1,train,8,0,1,254462 +pos,POS-C038855,O=C(c1cccc(-c2noc(C(F)(F)F)n2)c1)N1C2COCC1C2,train,5,0,1,83577 +pos,POS-C038856,O=C(c1cccc(-n2cccn2)c1)N1CCC(Oc2ncccn2)C1,train,8,0,1,207923 +pos,POS-C038858,O=C(c1cccc(Br)c1)N1CCC(N2CCCC2)CC1,train,5,0,1,144669 +pos,POS-C038860,O=C(c1cccc(Br)c1)N1CCN(c2nc3ccc(Cl)cc3s2)CC1,train,5,0,1,201133 +pos,POS-C038861,O=C(c1cccc(Br)c1)N1CCc2ncncc2C1,train,5,0,1,56993 +pos,POS-C038862,O=C(c1cccc(C(F)(F)F)c1)N1CCC(C(=O)N2CCOCC2)CC1,train,8,0,1,220368 +pos,POS-C038863,O=C(c1cccc(C(F)(F)F)c1)N1CCC(n2nc(C3CC3)ccc2=O)CC1,train,5,0,1,281723 +pos,POS-C038865,O=C(c1cccc(Cl)c1)N1CCC(N2CCc3ccccc32)CC1,train,5,0,1,538683 +pos,POS-C038866,O=C(c1cccc(Cl)c1)N1CCC2CN(c3ccccn3)CC21,train,8,0,1,529028 +pos,POS-C038867,O=C(c1cccc(Cl)c1)N1CCN=C1SCc1cccnc1,train,8,0,1,120096 +pos,POS-C038868,O=C(c1cccc(Cl)c1)N1N=C(c2ccco2)CC1c1ccco1,train,8,0,1,198841 +pos,POS-C038869,O=C(c1cccc(Cl)c1F)N1CCN(Cc2cccc(Nc3nccs3)n2)CC1,train,5,0,1,279089 +pos,POS-C038870,O=C(c1cccc(Cn2ccnn2)c1)N1C[C@H]2COC[C@H]2C1,train,5,0,1,462724 +pos,POS-C038872,O=C(c1cccc(F)c1)N1CCC(S(=O)(=O)Cc2ccco2)C1,train,5,0,1,126861 +pos,POS-C038873,O=C(c1cccc(F)c1)N1CCCN(C(=O)c2ncsc2-c2ccccc2)CC1,train,8,0,1,331247 +pos,POS-C038874,O=C(c1cccc(F)c1)N1CCN(c2cc(N3CCOCC3)ncn2)CC1,train,8,0,1,258561 +pos,POS-C038876,O=C(c1cccc(N2C(=O)CCS2(=O)=O)c1)N1CCN(C(=O)c2ccco2)CC1,train,8,0,1,249811 +pos,POS-C038877,O=C(c1cccc(N2CCCC2)c1)N1CCCC(C2CCNC2)C1,train,5,0,1,299957 +pos,POS-C038879,O=C(c1cccc(NCc2cnc3ccnn3c2)c1)N1CCCC(O)C1,train,5,0,1,257199 +pos,POS-C038880,O=C(c1cccc(NS(=O)(=O)c2cccc(F)c2)c1)N1CCN(c2ccccc2)CC1,train,8,0,1,491789 +pos,POS-C038882,O=C(c1cccc(Nc2ncccn2)c1)N1CC(O)C1,train,5,0,1,509602 +pos,POS-C038883,O=C(c1cccc(OC(F)(F)F)c1)N1CC(Cn2ccnc2)C1,train,8,0,1,87475 +pos,POS-C038884,O=C(c1cccc(OC(F)(F)F)c1)N1CCSC(c2ccco2)CC1,train,5,0,1,164013 +pos,POS-C038886,O=C(c1cccc(OCc2cccnc2)c1)N1CC[C@@H]2CNC[C@@H]2CC1,train,5,0,1,319866 +pos,POS-C038887,O=C(c1cccc(Oc2ccc(F)cc2)c1)N1CCC(c2cccs2)S(=O)(=O)CC1,train,8,0,1,331324 +pos,POS-C038888,O=C(c1cccc(Oc2cnccn2)c1)N1CCOCC1CCO,train,5,0,1,176298 +pos,POS-C038890,O=C(c1cccc2[nH]cnc12)N1CCOCC2(CCCC2)C1,train,8,0,1,183127 +pos,POS-C038891,O=C(c1cccc2c1CCN2C(=O)C1CC1)N1CCOCC1,train,8,0,1,180035 +pos,POS-C038893,O=C(c1cccc2c1OCCO2)N1CC(Oc2ccncc2)C1,train,8,0,1,466840 +pos,POS-C038894,O=C(c1cccc2c1OCCO2)N1CCC(Oc2cnccn2)C1,train,8,0,1,168168 +pos,POS-C038895,O=C(c1cccc2c1OCCO2)N1CCCN(C2CCSC2)CC1,train,8,0,1,231052 +pos,POS-C038896,O=C(c1cccc2ccccc12)N1CC(Nc2ncccn2)C1,train,8,0,1,528097 +pos,POS-C038897,O=C(c1cccc2ccccc12)N1CCN(C(=O)C2CC2c2cccs2)CC1,train,5,0,1,546972 +pos,POS-C038900,O=C(c1ccccc1)C1CCN(C(=O)c2cn(CC(O)c3ccccc3F)nn2)CC1,train,8,0,1,352224 +pos,POS-C038905,O=C(c1ccccc1)N1CCC(Cn2cc(C3CC3)nn2)C1,train,8,0,1,180757 +pos,POS-C038906,O=C(c1ccccc1)N1CCC(c2n[nH]c(=O)o2)CC1,train,5,0,1,454153 +pos,POS-C038907,O=C(c1ccccc1)N1CCCN(C(=O)c2ccccc2)CC1,train,8,0,1,252393 +pos,POS-C038909,O=C(c1ccccc1)N1CCCc2cc(NS(=O)(=O)CCOc3ccccc3)ccc21,train,8,0,1,365534 +pos,POS-C038911,O=C(c1ccccc1)N1CCN(C(=O)C2CCOCC2)CC1,train,5,0,1,186726 +pos,POS-C038912,O=C(c1ccccc1)N1CCc2sc(C(=O)N3CCN(c4ccccn4)CC3)cc2C1,train,8,0,1,365703 +pos,POS-C038913,O=C(c1ccccc1)c1c(-c2ccccc2)[nH]c2ccccc2c1=O,train,8,0,1,328185 +pos,POS-C038914,O=C(c1ccccc1)c1cc(Cl)ccc1NC(=O)C1CCCO1,train,5,0,1,203331 +pos,POS-C038915,O=C(c1ccccc1)c1ccc2n1CCC2C(=O)O,train,13,0,1,86407 +pos,POS-C038917,O=C(c1ccccc1)c1ccc2nc(NC(=O)c3csc(C4CCN(c5ncnc6ccsc56)CC4)n3)[nH]c2c1,train,5,0,1,401616 +pos,POS-C038918,O=C(c1ccccc1)c1ccccc1C(=O)N1CCC(Oc2cnc3ccccc3n2)C1,train,7,0,1,383495 +pos,POS-C038919,O=C(c1ccccc1)c1ccccc1C(=O)N1CCN(C(=O)c2cc3n(n2)CCCC3)CC1,train,8,0,1,385457 +pos,POS-C038921,O=C(c1ccccc1)c1cn(Cc2ccc(Cl)cc2)c2cc3c(cc2c1=O)OCO3,train,5,0,1,361522 +pos,POS-C038923,O=C(c1ccccc1Br)N1CC(N2CCCC2)C1,train,5,0,1,67833 +pos,POS-C038924,O=C(c1ccccc1Br)N1CCC(COc2ccccn2)C1,train,10,0,1,165951 +pos,POS-C038925,O=C(c1ccccc1Br)N1CCCc2ccccc21,train,8,0,1,515727 +pos,POS-C038927,O=C(c1ccccc1Br)N1CCN(c2ncccn2)CC1,train,5,0,1,89085 +pos,POS-C038928,O=C(c1ccccc1Br)N1CCc2ccccc2C1,train,5,0,1,515735 +pos,POS-C038933,O=C(c1ccccc1Cl)N1CCCC(Cc2nc(C3CC3)no2)C1,train,8,0,1,216107 +pos,POS-C038934,O=C(c1ccccc1Cl)N1CCN(c2ccccn2)CC1,train,8,0,1,125466 +pos,POS-C038935,O=C(c1ccccc1Cl)N1CCN=C1SCc1ccccc1,train,8,0,1,161287 +pos,POS-C038936,O=C(c1ccccc1Cl)N1CCSC(c2ccccc2)CC1,train,5,0,1,209160 +pos,POS-C038937,O=C(c1ccccc1Cl)c1cccnc1-c1nnn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1-c1ccncc1,train,5,0,1,397397 +pos,POS-C038939,O=C(c1ccccc1F)N(Cc1ccco1)C1CCOCC1,train,5,0,1,171255 +pos,POS-C038941,O=C(c1ccccc1F)N1CCC(Oc2ncc(F)cn2)CC1,train,8,0,1,461795 +pos,POS-C038942,O=C(c1ccccc1F)N1CCCCC1c1nncn1CC1CC1,train,8,0,1,530351 +pos,POS-C038944,O=C(c1ccccc1OC(F)(F)F)N1CCCN(C2CCN(CC3CC3)C2=O)CC1,train,8,0,1,321383 +pos,POS-C038945,O=C(c1ccccc1OC(F)F)N1CCN(C(=O)[C@H](O)c2ccccc2Cl)CC1,train,5,0,1,279084 +pos,POS-C038946,O=C(c1ccccc1OCC1CC1)N1CCN(C2CCOCC2)CC1,train,8,0,1,298797 +pos,POS-C038948,O=C(c1ccccc1S(=O)(=O)C(F)F)N1CC2CN(c3cnccn3)CC2C1,train,8,0,1,209310 +pos,POS-C038949,O=C(c1ccccc1S(=O)(=O)C(F)F)N1CCC(Oc2cccnn2)C1,train,5,0,1,122976 +pos,POS-C038950,O=C(c1ccccc1SC(F)F)N1CCC(Oc2ccncn2)C1,train,5,0,1,122906 +pos,POS-C038951,O=C(c1ccccn1)N1CCC(c2nnc3n2CCC3)CC1,train,8,0,1,139821 +pos,POS-C038953,O=C(c1ccccn1)c1conc1C(=O)c1ccc(Br)cc1,train,5,0,1,155485 +pos,POS-C038954,O=C(c1cccn1Cc1ccccc1)N1CCNCC1,train,5,0,1,137676 +pos,POS-C038955,O=C(c1cccnc1)N(Cc1ccccc1)Cc1ccccc1,train,8,0,1,277825 +pos,POS-C038957,O=C(c1cccnc1)N1CC(c2nc(-c3ccsc3)no2)C1,train,8,0,1,84316 +pos,POS-C038958,O=C(c1cccnc1)N1CC(n2nc(-c3ccc(Cl)cc3)ccc2=O)C1,train,5,0,1,239956 +pos,POS-C038959,O=C(c1cccnc1)N1CCC(COc2ccc(C3CC3)nn2)C1,train,8,0,1,218712 +pos,POS-C038960,O=C(c1cccnc1)N1CCC(c2nnc(-c3ccco3)o2)CC1,train,8,0,1,165201 +pos,POS-C038961,O=C(c1cccnc1Cl)N1CCN(c2ccccc2)CC1,train,8,0,1,125503 +pos,POS-C038962,O=C(c1cccnc1N1CCCCC1)N1CCN(CCO)CC1,train,8,0,1,195879 +pos,POS-C038963,O=C(c1cccnc1Oc1ccccc1Cl)N1CCCCC1,train,8,0,1,166170 +pos,POS-C038965,O=C(c1ccco1)N1CCC(Cc2nc(C3CC3)no2)CC1,train,8,0,1,138638 +pos,POS-C038967,O=C(c1ccco1)N1CCC(S(=O)(=O)c2ccccc2)C1,train,8,0,1,91725 +pos,POS-C038968,O=C(c1ccco1)N1CCCC(c2nc(-c3ccncc3)no2)C1,train,8,0,1,165245 +pos,POS-C038972,O=C(c1ccco1)N1CCN(c2cnnc(N3CCCC3)c2)CC1,train,5,0,1,184715 +pos,POS-C038974,O=C(c1ccco1)N1CCN(c2nc(-c3ccc(Cl)cc3)nc3ccccc23)CC1,train,8,0,1,348378 +pos,POS-C038975,O=C(c1ccco1)N1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1,train,5,0,1,485872 +pos,POS-C038977,O=C(c1ccco1)N1CCN=C1SCc1cccc(F)c1,train,8,0,1,456189 +pos,POS-C038979,O=C(c1ccco1)N1N=C(c2cccs2)CC1c1cccs1,train,8,0,1,117521 +pos,POS-C038980,O=C(c1ccco1)c1cn(-c2ccccc2)nc1C(=O)c1nc2ccccc2s1,train,5,0,1,327919 +pos,POS-C038981,O=C(c1cccs1)N(CCc1cccs1)Cc1ccoc1,train,8,0,1,125051 +pos,POS-C038984,O=C(c1cccs1)N1CCC(C(=O)O)(C(F)(F)F)C1,train,5,0,1,10448 +pos,POS-C038992,O=C(c1cccs1)N1CCN(CC(O)c2ccco2)CC1,train,8,0,1,99363 +pos,POS-C038993,O=C(c1cccs1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1,train,8,0,1,456410 +pos,POS-C038994,O=C(c1cccs1)N1CCN(c2nnc3ccccn23)CC1,train,8,0,1,513162 +pos,POS-C038995,O=C(c1cccs1)N1CCN=C1SCc1ccccc1Cl,train,8,0,1,85291 +pos,POS-C038997,O=C(c1cccs1)N1c2ccccc2CCc2ccccc21,train,8,0,1,240739 +pos,POS-C038998,O=C(c1ccn[nH]1)N1CCN(Cc2cscn2)CC1,train,5,0,1,28036 +pos,POS-C039001,O=C(c1ccnc(-c2ccccn2)n1)N1CC[C@H]2CC[C@H](O)[C@H]21,train,8,0,1,171988 +pos,POS-C039003,O=C(c1ccnc(N2CCNC(c3ccccc3)C2)c1)N1CCCN(c2ncccn2)CC1,train,5,0,1,379709 +pos,POS-C039005,O=C(c1ccnc(OC2CCOC2)c1)N1CCN(c2ccc(F)cc2)CC1,train,8,0,1,539224 +pos,POS-C039006,O=C(c1ccnc(OCC(F)(F)F)c1)N1CC(O)C1,train,8,0,1,447759 +pos,POS-C039009,O=C(c1ccnc2nc[nH]c12)N1CCc2ccc(F)cc21,train,8,0,1,82657 +pos,POS-C039010,O=C(c1ccncc1)N(NC(=O)C(O)(c1ccccc1)c1ccccc1)c1ccccc1,train,7,0,1,383488 +pos,POS-C039012,O=C(c1ccncc1)N1CC(Oc2nc3ccccc3s2)C1,train,13,0,1,119323 +pos,POS-C039013,O=C(c1ccncc1)N1CCC(CNS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1,train,4,0,1,533899 +pos,POS-C039016,O=C(c1ccnn1C1CCCC1)N1CCC(c2c[nH]c3ccccc23)CC1,train,5,0,1,545919 +pos,POS-C039017,O=C(c1ccnn1C1CCCC1)N1CCN(c2cncc3ccccc23)CC1,train,8,0,1,339905 +pos,POS-C039018,O=C(c1ccnn1C1CCCC1)N1CCN(c2ncnc3ccsc23)CC1,train,5,0,1,260777 +pos,POS-C039019,O=C(c1ccnn1C1CCCC1)N1CCOCC12CCOC2,train,8,0,1,150655 +pos,POS-C039021,O=C(c1ccoc1)N1CC(S(=O)(=O)c2ccc(Cl)cc2)C1,train,5,0,1,57538 +pos,POS-C039022,O=C(c1ccoc1)N1CC(n2cc(COc3ccccc3)nn2)C1,train,5,0,1,165167 +pos,POS-C039023,O=C(c1ccoc1)N1CCC(Oc2cccc3cccnc23)CC1,train,8,0,1,246459 +pos,POS-C039024,O=C(c1ccoc1)N1CCCC(c2cc(-c3ccc(F)cc3)n[nH]2)C1,train,8,0,1,245681 +pos,POS-C039025,O=C(c1ccoc1)N1CCN(C(=O)c2cc(=O)[nH]c(C3CC3)n2)CC1,train,5,0,1,172700 +pos,POS-C039027,O=C(c1ccoc1)N1CCN(S(=O)(=O)c2cc(-c3noc(C4CCC4)n3)cs2)CC1,train,5,0,1,254302 +pos,POS-C039029,O=C(c1ccoc1)N1CCOc2ccccc2C1CO,train,5,0,1,91614 +pos,POS-C039032,O=C(c1ccsc1)N1C2CCC1CC(Oc1cccnc1)C2,train,8,0,1,523703 +pos,POS-C039034,O=C(c1ccsc1)N1CC(N2CCc3sccc3C2)C1,train,5,0,1,457466 +pos,POS-C039035,O=C(c1ccsc1)N1CC(S(=O)(=O)c2ccc(F)cc2)C1,train,5,0,1,57985 +pos,POS-C039036,O=C(c1ccsc1)N1CC(c2nc(-c3cccc(Cl)c3)no2)C1,train,10,0,2,117057 +pos,POS-C039037,O=C(c1ccsc1)N1CCC(COCc2ccc(Cl)cc2)CC1,train,13,0,2,216329 +pos,POS-C039038,O=C(c1ccsc1)N1CCC(N2CCc3ccccc3C2)C1,train,8,0,1,218229 +pos,POS-C039039,O=C(c1ccsc1)N1CCC(c2noc(-c3ccccc3)n2)C1,train,5,0,1,162319 +pos,POS-C039041,O=C(c1ccsc1)N1CCCn2cc(-c3ccccc3F)nc21,train,8,0,1,522005 +pos,POS-C039042,O=C(c1ccsc1)N1CCN(c2nnc3ccc(Cl)cn23)CC1,train,8,0,1,87201 +pos,POS-C039043,O=C(c1ccsc1)N1CCc2nc3ccc(Cl)cn3c(=O)c2C1,train,8,0,1,117102 +pos,POS-C039044,O=C(c1ccsc1C(F)F)N1CCCC(n2cncn2)C1,train,5,0,1,41464 +pos,POS-C039045,O=C(c1cn(-c2cc(Nc3ccccc3)ncn2)cn1)N1CCN(c2ncccn2)CC1,train,8,0,1,545009 +pos,POS-C039046,O=C(c1cn(-c2cccc(C(F)(F)F)c2)nn1)N1CCOCC12CCOC2,train,5,0,1,166638 +pos,POS-C039048,O=C(c1cn(-c2ccccc2Cl)nn1)N1CCC(C(O)c2ccc(F)cc2)CC1,train,8,0,1,307780 +pos,POS-C039049,O=C(c1cn(Cc2ccccc2)nn1)N1CC(O)C1,train,8,0,1,42321 +pos,POS-C039050,O=C(c1cn([C@@H]2CC[C@H]2O)nn1)N1CCC(OC2CCCC2)CC1,train,7,0,1,195961 +pos,POS-C039051,O=C(c1cn2c(n1)CCCC2)N1CCC(c2ccn[nH]2)CC1,train,8,0,1,146333 +pos,POS-C039052,O=C(c1cn[nH]c1)N1CCC(S(=O)(=O)N2CCCCC2)CC1,train,8,0,1,78323 +pos,POS-C039053,O=C(c1cn[nH]c1-c1cc2ccccc2o1)N1CCOC2(CCCOC2)C1,train,8,0,1,482808 +pos,POS-C039054,O=C(c1cn[nH]n1)N1CCN(c2ccc(F)cc2)CC1,train,5,0,1,507407 +pos,POS-C039055,O=C(c1cnc(-c2ccccn2)nc1)N(CC1CCOC1)C1CC1,train,8,0,1,218552 +pos,POS-C039056,O=C(c1cnc(C(=O)c2c[nH]c3cc(O)ccc23)[nH]1)c1c[nH]c2ccccc12,train,5,0,1,302667 +pos,POS-C039057,O=C(c1cnc(C2CC2)[nH]c1=O)N1C2CCC1CC(CC(F)F)C2,train,8,0,1,182399 +pos,POS-C039058,O=C(c1cnc(NCc2cnccn2)nc1)N1CCC2(CCOCC2)C1,train,5,0,1,226407 +pos,POS-C039059,O=C(c1cnc(OCC2CC2)cn1)N1CCCC1Cc1ccccc1,train,8,0,1,289456 +pos,POS-C039060,O=C(c1cnc(OCc2ccccc2)cn1)N1CCN(CC2CC2)CC1,train,8,0,1,293103 +pos,POS-C039061,O=C(c1cnc(OCc2ccccc2)cn1)N1CCOc2cccc(F)c2C1,train,8,0,1,305241 +pos,POS-C039063,O=C(c1cnc2c(F)ccc(F)c2c1)N1CCCC(O)C1,train,8,0,1,87246 +pos,POS-C039064,O=C(c1cnc2ccc(F)cc2c1Nc1cccc(F)c1)N1CCCCC1,train,8,0,1,306529 +pos,POS-C039065,O=C(c1cnc2ccccc2c1)N1CCCC(O)(C(F)(F)F)CC1,train,8,0,1,166510 +pos,POS-C039068,O=C(c1cnc2ccccc2n1)N1CCC(COc2ccc(C3CC3)nn2)CC1,train,6,0,1,336617 +pos,POS-C039069,O=C(c1cnc2ccccc2n1)N1CCC(c2ccc3cccnc3n2)CC1,train,7,0,1,330728 +pos,POS-C039070,O=C(c1cnc2ccccn12)N1CCC(Cc2ccccc2)C1,train,6,0,1,479042 +pos,POS-C039071,O=C(c1cnc2ccccn12)N1CCC(n2ccc(C(F)(F)F)n2)CC1,train,7,0,1,163978 +pos,POS-C039075,O=C(c1cnc2sccn2c1=O)N1Cc2ccccc2C(c2ccccc2)C1,train,8,0,1,328774 +pos,POS-C039076,O=C(c1cncc(-c2ccc3c(c2)CCO3)c1)N1CCC[C@@H]1CO,train,8,0,1,252549 +pos,POS-C039077,O=C(c1cncc(-n2ccnn2)c1)N1CCCc2ccc(F)cc21,train,8,0,1,159508 +pos,POS-C039078,O=C(c1cncc(Br)c1)N1CC2CN(c3cc(C4CC4)ncn3)CC2C1,train,5,0,1,251229 +pos,POS-C039080,O=C(c1cncc(Br)c1)N1CCC(N2CCCC2)CC1,train,5,0,1,105047 +pos,POS-C039082,O=C(c1cncc(C(=O)N2CCCCCC2)c1)N1CCCCCC1,train,8,0,1,270072 +pos,POS-C039083,O=C(c1cncc(F)c1)N1CC2CN(c3ncccn3)CC2C1,train,8,0,1,126738 +pos,POS-C039086,O=C(c1cncc(O)c1)N1CCN(c2ncnc(-c3ccccc3)c2F)CC1,train,5,0,1,277641 +pos,POS-C039087,O=C(c1cncc2ccccc12)N1CCC(N2CCNC2=O)CC1,train,5,0,1,218509 +pos,POS-C039088,O=C(c1cncc2ccccc12)N1CCN(c2ccccc2)CC1,train,8,0,1,538044 +pos,POS-C039089,O=C(c1cncc2ccccc12)N1CCc2c(nc[nH]c2=O)C1,train,5,0,1,159896 +pos,POS-C039090,O=C(c1cnccn1)N1C2CCC1CC(n1cc(Cl)cn1)C2,train,5,0,1,92314 +pos,POS-C039092,O=C(c1cnccn1)N1CCC(CCOc2ccccc2)CC1,train,8,0,1,530641 +pos,POS-C039093,O=C(c1cnccn1)N1CCC(S(=O)(=O)Cc2ccco2)C1,train,5,0,1,64359 +pos,POS-C039095,O=C(c1cnccn1)N1CCCCC1c1nncn1CC1CC1,train,9,0,1,463430 +pos,POS-C039096,O=C(c1cnccn1)N1CCn2c(nnc2-c2ccccc2)C1,train,5,0,1,461637 +pos,POS-C039097,O=C(c1cncs1)N1CCC(Cc2cn(CCc3ccccc3)nn2)(C(=O)O)CC1,train,8,0,1,316120 +pos,POS-C039098,O=C(c1cnn(-c2cccc(F)c2)c1C1CCNCC1)N1CCN(c2ccccn2)CC1,train,5,0,1,367977 +pos,POS-C039099,O=C(c1cnn(-c2ccccc2)n1)N1CC(Cn2ccnc2)C1,train,5,0,1,128937 +pos,POS-C039105,O=C(c1cnn2c1OCCC2)N1CCOC2(CCOCC2)CC1,train,8,0,1,150977 +pos,POS-C039106,O=C(c1cnn2cc(Br)ccc12)N1CCN(C(=O)c2ccc(Br)cc2)[C@@H](c2ccc(Cl)cc2)C1,train,5,0,1,373367 +pos,POS-C039107,O=C(c1cnn2cccnc12)N1CCC(Cc2cccc(F)c2)CC1,train,5,0,1,248823 +pos,POS-C039108,O=C(c1cnn2cccnc12)N1CCC(Oc2ccc(F)cc2F)CC1,train,5,0,1,203527 +pos,POS-C039109,O=C(c1cnn2ccncc12)N1CCOCC12CC2,train,8,0,1,42342 +pos,POS-C039110,O=C(c1cnn2ncccc12)N1CCC2(CCC2)CC1,train,8,0,1,99909 +pos,POS-C039111,O=C(c1cnsn1)N1CCCC1CCc1ccccc1,train,5,0,1,97116 +pos,POS-C039112,O=C(c1coc(-c2ccccc2)n1)N1CC(n2cccn2)Cc2ccccc21,train,16,0,1,329458 +pos,POS-C039114,O=C(c1coc(C2CCOCC2)n1)N1CCCSc2ccc(Cl)cc21,train,8,0,1,473453 +pos,POS-C039116,O=C(c1coc(C2CCOCC2)n1)N1Cc2ccccc2C(c2ccccc2)C1,train,8,0,1,365305 +pos,POS-C039118,O=C(c1csc(-c2ccc(F)cc2)n1)N1CCN(C2CC2)C(=O)C1,train,5,0,1,522612 +pos,POS-C039120,O=C(c1csc(-c2ccccc2)n1)N1CC(Cn2nc(C3CC3)ccc2=O)C1,train,5,0,1,309014 +pos,POS-C039122,O=C(c1csc(-c2cnccn2)n1)N1CCCc2ccccc21,train,8,0,1,160133 +pos,POS-C039123,O=C(c1csc(-n2cccc2)n1)N1CCN(c2ccccc2O)CC1,train,5,0,1,211570 +pos,POS-C039124,O=C(c1csc(Nc2ccccc2)n1)N1CCN(c2ccccc2F)CC1,train,8,0,1,279894 +pos,POS-C039125,O=C(c1cscn1)N1CC2CN(c3cnccn3)CC2C1,train,8,0,1,64659 +pos,POS-C039126,O=C(c1cscn1)N1CCN(c2ncccn2)CC1,train,8,0,1,449544 +pos,POS-C039129,O=C(c1n[nH]c2c1CCC2)N1CCOCC1C1CC1,train,5,0,1,73387 +pos,POS-C039130,O=C(c1n[nH]c2c1CCCC2)N1CC[C@@H](Nc2nc3c(F)cccc3o2)C1,train,8,0,1,533971 +pos,POS-C039131,O=C(c1n[nH]c2c1CCCC2)N1CCc2c(nc3cc(-c4ccccc4Cl)[nH]n3c2=O)C1,train,8,0,1,491664 +pos,POS-C039132,O=C(c1n[nH]c2ccc([N+](=O)[O-])cc12)N1CCC(C(F)(F)F)C(CO)C1,train,5,0,1,89997 +pos,POS-C039135,O=C(c1nc(C(F)(F)F)n2c1CCCC2)N1CCN(c2nccs2)CC1,train,8,0,1,462504 +pos,POS-C039136,O=C(c1nc(C2CCCC2)nc2c1OCCO2)N1CCCC1,train,12,0,2,145452 +pos,POS-C039137,O=C(c1nc(Cc2ccc(Cl)cc2)n2ccccc12)C(F)(F)F,train,13,0,2,115799 +pos,POS-C039138,O=C(c1nc2cc(Cl)ccc2s1)N1CCC(CO)CC1,train,5,0,1,62955 +pos,POS-C039139,O=C(c1nc2ccccc2s1)N(CCc1cccs1)C1CC1,train,8,0,1,164965 +pos,POS-C039140,O=C(c1nc2ccccc2s1)N1CCC(c2ccsc2)CC1,train,8,0,1,164973 +pos,POS-C039141,O=C(c1nc2ccccc2s1)N1CCN(CC(O)c2cccs2)CC1,train,8,0,1,213528 +pos,POS-C039142,O=C(c1nc2ccccc2s1)N1CCN(CCn2cccn2)CC1,train,5,0,1,177591 +pos,POS-C039143,O=C(c1nc2ccccn2c1-c1ccc(Cl)cc1)N1CCOCC1,train,8,0,1,203234 +pos,POS-C039144,O=C(c1nc2cnccc2s1)N1CCN(c2cnccn2)CC1,train,8,0,1,88681 +pos,POS-C039146,O=C(c1nc2ncc(Br)cn2n1)N1CCOCC12CCOC2,train,5,0,1,507308 +pos,POS-C039147,O=C(c1nc2ncccn2n1)N(Cc1ccccc1)Cc1ccccc1,train,8,0,1,481677 +pos,POS-C039149,O=C(c1nccc(N2CCOCC2)n1)N1CCC(c2cccc(C(F)(F)F)n2)CC1,train,5,0,1,483056 +pos,POS-C039150,O=C(c1nccc2ccccc12)N1CCC(C2CCOCC2)CC1,train,8,0,1,292206 +pos,POS-C039151,O=C(c1nccc2ccccc12)N1CCCC1c1nc(-c2ccc(F)cc2F)no1,train,5,0,1,328239 +pos,POS-C039152,O=C(c1nccc2ccccc12)N1CCCN(C2CCN(Cc3ccc(F)cc3)C2=O)CC1,train,8,0,1,385745 +pos,POS-C039154,O=C(c1ncccc1C(F)(F)F)N1CCC(Cc2ncc[nH]2)CC1,train,8,0,1,130336 +pos,POS-C039155,O=C(c1ncn(-c2ccc(OC(F)F)cc2)n1)N1CCCCC1,train,6,0,1,92511 +pos,POS-C039157,O=C(c1ncsc1Nc1ccccc1)N1C[C@H](CO)[C@@H](CO)C1,train,8,0,1,138772 +pos,POS-C039158,O=C(c1nn(-c2ccc(CN3CCOCC3)cc2)c2c1CS(=O)(=O)c1c(F)cccc1-2)N1CCOCC1,train,11,0,1,385758 +pos,POS-C039159,O=C(c1nn(-c2ccc(F)cc2)ccc1=O)N1CCCc2cc(Cl)ccc21,train,5,0,1,274379 +pos,POS-C039161,O=C(c1nnc(-c2ccc(F)cn2)o1)N1CCCC1,train,8,0,1,22549 +pos,POS-C039163,O=C(c1nnc(-c2cscn2)o1)N1CCCC1,train,8,0,1,709 +pos,POS-C039164,O=C(c1nnc(C2CCOCC2)o1)N1CCCC1,train,8,0,1,30309 +pos,POS-C039166,O=C(c1nnn(-c2ccc(C(F)(F)F)cc2)n1)N(Cc1ccccc1)c1ccccn1,train,8,0,1,302856 +pos,POS-C039167,O=C(c1nnn(-c2ccc(F)cc2)n1)N1CCc2ccccc2C1,train,5,0,1,159516 +pos,POS-C039169,O=C(c1nnn(-c2ccccc2)c1-c1ccco1)N1CCOCC1,train,8,0,1,165180 +pos,POS-C039170,O=C(c1nnn(-c2ccccc2F)c1-c1ccccn1)N1CCc2ccccc21,train,8,0,1,328285 +pos,POS-C039172,O=C(c1nnn(Cc2ccccc2)c1-c1ccncc1)N1CCCCC1,train,8,0,1,285318 +pos,POS-C039173,O=C(c1nnn(Cc2ccccc2)c1-n1cccc1)N1CCOCC1,train,8,0,1,215118 +pos,POS-C039174,O=C(c1noc2c1CCCC2)N1CCCN(C2CCOC2)CC1,train,7,0,1,194588 +pos,POS-C039176,O=C(c1onc2c1CCCC2)N1CC2CN(c3nccs3)CC2C1,train,8,0,1,524912 +pos,POS-C039179,O=C1/C(=C/c2ccc(Cl)c(Cl)c2)CNC/C1=C\c1ccc(Cl)c(Cl)c1,train,5,0,1,238831 +pos,POS-C039180,O=C1/C(=C/c2ccc(O)c(Br)c2)CCC/C1=C\c1ccc(O)c(Br)c1,train,5,0,1,275036 +pos,POS-C039181,O=C1/C(=C/c2ccc(O)c(Br)c2)CN(Cc2ccccc2)C/C1=C\c1ccc(O)c(Br)c1,train,5,0,1,495515 +pos,POS-C039182,O=C1/C(=C/c2ccc(O)c(O)c2)COc2cc(O)ccc21,train,5,0,1,118081 +pos,POS-C039183,O=C1/C(=C/c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c21,train,16,0,1,81836 +pos,POS-C039184,O=C1/C(=C/c2ccc(O)c(O)c2)Oc2cc(O)ccc21,train,8,0,1,81733 +pos,POS-C039185,O=C1/C(=C/c2ccc(O)c(O)c2)Oc2ccccc21,train,5,0,1,81421 +pos,POS-C039187,O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)CNC/C1=C\c1ccc([N+](=O)[O-])cc1,train,5,0,1,240370 +pos,POS-C039189,O=C1/C(=C/c2ccccc2)C(NC2CCCCC2)c2ccccc21,train,8,0,1,336864 +pos,POS-C039190,O=C1/C(=C/c2cccs2)CC/C1=C\c1cccs1,train,10,0,1,456058 +pos,POS-C039193,O=C1/C(=C\c2ccco2)CCC/C1=C\c1ccco1,train,8,0,1,121839 +pos,POS-C039194,O=C1C(=C2SCCS2)CC/C1=C/c1ccccc1,train,8,0,1,88976 +pos,POS-C039195,O=C1C(=O)N(CC2CCCO2)C(c2ccc(O)cc2)C1=C(O)c1ccc(Cl)cc1,train,5,0,1,544792 +pos,POS-C039196,O=C1C(=O)N(CCCN2CCOCC2)C(c2cccnc2)/C1=C(\O)c1ccc(Cl)cc1,train,5,0,1,353187 +pos,POS-C039197,O=C1C(=O)N(c2nccs2)C(c2ccccc2F)C1=C(O)c1ccccc1,train,5,0,1,273752 +pos,POS-C039200,O=C1C(N2CC(Cn3cc(Br)cn3)C2)CCN1C1CC1,train,5,0,1,72913 +pos,POS-C039201,O=C1C(N2CCC(Oc3ccncc3Br)C2)CCN1C1CC1,train,5,0,1,141093 +pos,POS-C039203,O=C1C(N2CCCC(Cn3ccnn3)C2)CCN1C1CC1,train,8,0,1,112847 +pos,POS-C039204,O=C1C(N2CCCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)CCN1CC1CC1,train,8,0,1,296201 +pos,POS-C039205,O=C1C(N2CCN(c3nc(C4CC4)nc4c3CCC4)CC2)CCN1CC(F)(F)F,train,6,0,1,296209 +pos,POS-C039206,O=C1C(N2CCOCC2)=CCCN1c1ccc(I)cc1,train,24,0,1,513716 +pos,POS-C039208,O=C1C([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C(O)/C(=C(O)/C=C/c2ccc(O)cc2)C(=O)C1(O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,train,5,0,1,394946 +pos,POS-C039209,O=C1C(c2[nH]c3ccc(S(=O)(=O)O)cc3c2O)=Nc2ccc(S(=O)(=O)O)cc21,train,5,0,1,116042 +pos,POS-C039210,O=C1C(c2cccnc2)N(CC2CCCCC2)C(=O)CN1c1ccccc1,train,6,0,1,339361 +pos,POS-C039211,O=C1C(c2cccs2)N(Cc2ccc3c(c2)OCO3)C(=O)CN1c1ccccc1,train,5,0,1,329397 +pos,POS-C039212,O=C1C(n2cc(CCCO)nn2)CCN1C1CCCCC1,train,8,0,1,113779 +pos,POS-C039213,O=C1C2=C(CCN(Cc3ccccc3)C2)N2CCN=C2N1Cc1ccc(C(F)(F)F)cc1,train,8,0,1,364388 +pos,POS-C039214,O=C1C2=C(CCN(Cc3ccccc3)C2)N2CCN=C2N1Cc1ccc(F)cc1F,train,8,0,1,350588 +pos,POS-C039215,O=C1C2C(C(=O)N1/N=C/c1ccc(I)o1)C1C=CC2C12CC2,train,5,0,1,119284 +pos,POS-C039216,O=C1C2C(C(=O)N1c1ccc3ccccc3c1)C1C=CC2C12CC2,train,5,0,1,304516 +pos,POS-C039217,O=C1C2C3C=CC(C4CC34)C2C(=O)N1c1ccc(Cc2ccncc2)cc1,train,5,0,1,349110 +pos,POS-C039218,O=C1C2C3CCC(C3)C2C(=O)N1C[C@@H]1CCCC[C@H]1CN1CCN(c2nsc3ccccc23)CC1,train,6,0,1,400214 +pos,POS-C039219,O=C1C2C3CCC(O3)C2C(=O)N1c1cnn(Cc2ccc(Cl)c(Cl)c2)c1,train,10,0,2,201205 +pos,POS-C039220,O=C1C2C3c4ccccc4C(c4ccccc43)C2C(=O)N1C(CO)(CO)CO,train,4,0,1,333214 +pos,POS-C039222,O=C1C2CCCN2C(=O)N1CCN1CCN(c2ccccc2)CC1,train,8,0,1,476643 +pos,POS-C039223,O=C1C2CCCN2C(=O)N1CN1CCN(c2ncccn2)CC1,train,5,0,1,107301 +pos,POS-C039225,O=C1C=C(NCc2ccccc2)CC(c2ccc(Cl)cc2)C1,train,5,0,1,245032 +pos,POS-C039227,O=C1C=C2C=C[C@@H]3C[C@@]2(O1)[C@@H]1CCCCN31,train,13,0,1,44008 +pos,POS-C039228,O=C1C=C2C=C[C@@H]3C[C@@]2(O1)[C@H]1CCCCN31,train,16,0,1,44013 +pos,POS-C039229,O=C1C=C2C=C[C@H]3C[C@]2(O1)[C@H]1CCCCN31,train,8,0,1,44045 +pos,POS-C039232,O=C1C=CC[C@@H]2[C@H]3CCCN4CCC[C@@H](CN12)[C@@H]34,train,5,0,1,110036 +pos,POS-C039233,O=C1C=CC[C@@H]2[C@H]3CCC[N@+]4([O-])CCC[C@@H](CN12)[C@@H]34,train,14,0,1,110150 +pos,POS-C039235,O=C1CC(C(=O)N2CC(CO)C2)CN1CC(F)(F)F,train,8,0,1,16207 +pos,POS-C039238,O=C1CC(C(=O)N2CCN(C(=O)C3CC3)CC2)c2cccnc2N1,train,5,0,1,469302 +pos,POS-C039241,O=C1CC(C(=O)NC2c3ccccc3CC2O)CCN1,train,5,0,1,458825 +pos,POS-C039245,O=C1CC(C(=O)O)(c2ccccc2)CN1,train,5,0,1,12049 +pos,POS-C039246,O=C1CC(C(=O)O)C2CCCCC2N1,train,8,0,1,447195 +pos,POS-C039248,O=C1CC(C2CCCCN2C(=O)NC2CCc3c2ccc(Cl)c3Cl)CN1,train,5,0,1,261162 +pos,POS-C039249,O=C1CC(CC(=O)N(Cc2ccccn2)C2CC2)c2ccccc2N1,train,8,0,1,284804 +pos,POS-C039250,O=C1CC(CNC(=O)c2cccc(Nc3nccc(C(F)(F)F)n3)c2)CN1,train,7,0,1,164005 +pos,POS-C039251,O=C1CC(CNS(=O)(=O)CCC2CCCCC2)CN1,train,5,0,1,53585 +pos,POS-C039253,O=C1CC(CNS(=O)(=O)c2ccccc2)CN1c1ccccc1,train,5,0,1,468080 +pos,POS-C039254,O=C1CC(CNc2ncnc3c2ncn3C2CC2)CN1Cc1ccccc1,train,8,0,1,288059 +pos,POS-C039256,O=C1CC(Cn2cc(C(=O)N3CCOCC3)nn2)CN1Cc1ccccc1,train,5,0,1,263035 +pos,POS-C039258,O=C1CC(N2CCC(Cc3ccccc3)CC2)C(=O)N1c1ccccc1,train,8,0,1,337493 +pos,POS-C039259,O=C1CC(N2CCCCCC2)C(=O)N1c1ccc(Cl)cc1,train,5,0,1,136713 +pos,POS-C039260,O=C1CC(N2CCN(C(c3ccccc3)c3ccccc3)CC2)C(=O)N1c1ccccc1Cl,train,8,0,1,391600 +pos,POS-C039261,O=C1CC(N2CCN(c3ccc(O)cc3)CC2)C(=O)N1c1ccccc1,train,5,0,1,482764 +pos,POS-C039263,O=C1CC(NC(=O)C2(c3ccc(F)cc3F)CCCC2)CN1CCN1CCOCC1,train,6,0,1,344080 +pos,POS-C039264,O=C1CC(NCCc2ccccc2Cl)C(=O)N1c1ccccc1,train,5,0,1,528489 +pos,POS-C039267,O=C1CC(c2ccc(NS(=O)(=O)N3CCC3)cc2)CC(=O)N1,train,5,0,1,69394 +pos,POS-C039270,O=C1CC(c2cccc(Cl)c2)Cc2nc(N3CCN(c4ccccc4)CC3)ncc21,train,5,0,1,364309 +pos,POS-C039271,O=C1CC(c2ccccc2)CC2=C1C(c1cc(F)cc(F)c1)n1ncnc1N2,train,8,0,1,303385 +pos,POS-C039273,O=C1CC(c2ccccc2)N(C(=O)NC2CCC(O)CC2)CCN1,train,5,0,1,233232 +pos,POS-C039274,O=C1CC(c2ccccc2)N(Cc2ncnn2-c2ccccc2)CCN1,train,8,0,1,285245 +pos,POS-C039276,O=C1CC(c2ccccc2Br)Sc2ccccc2N1,train,4,0,1,83082 +pos,POS-C039277,O=C1CC(c2ccccc2Cl)c2cc3c(cc2N1)OCCO3,train,5,0,1,159028 +pos,POS-C039278,O=C1CC(c2nc(-c3cc(OC(F)F)ccc3F)no2)CCN1,train,5,0,1,57646 +pos,POS-C039279,O=C1CC(c2nc(-c3ccc(C(F)(F)F)cc3)no2)CN1c1ccc2c(c1)OCCO2,train,4,0,1,303446 +pos,POS-C039281,O=C1CC(c2nc(-c3ccccc3Cl)no2)CN1Cc1ccc(F)cc1F,train,5,0,1,239137 +pos,POS-C039282,O=C1CC(c2nc(C3CC3)no2)CN1c1ccc2c(c1)OCCO2,train,5,0,1,168226 +pos,POS-C039285,O=C1CC(c2noc(Cc3cccs3)n2)CN1c1ccccc1,train,8,0,1,162311 +pos,POS-C039286,O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ncccn2)CC1,train,16,0,1,326514 +pos,POS-C039287,O=C1CC2(CCCN(c3nccc(Oc4ccccc4)n3)C2)CN1,train,8,0,1,218514 +pos,POS-C039288,O=C1CC2(CCN(C(=O)C3COc4ccc(Br)cc43)CC2)CN1,train,5,0,1,173755 +pos,POS-C039289,O=C1CC2(CCN(C(=O)CCc3cnn(-c4ccccc4)c3)C2)CN1,train,8,0,1,259889 +pos,POS-C039290,O=C1CC2(CCN(C(=O)CCc3nnc(C4CCCC4)o3)C2)CN1,train,8,0,1,193317 +pos,POS-C039291,O=C1CC2(CCN(C(=O)Cc3coc4cc(F)ccc34)C2)CN1,train,5,0,1,166849 +pos,POS-C039292,O=C1CC2(CCN(C(=O)c3ccc4c(c3)COC4)CC2)CN1,train,5,0,1,179787 +pos,POS-C039293,O=C1CC2(CCN(C(=O)c3cccs3)CC2)Oc2ccccc21,train,5,0,1,208196 +pos,POS-C039294,O=C1CC2(CCN(C(=O)c3cncc(C(F)(F)F)c3)C2)CN1,train,5,0,1,60839 +pos,POS-C039297,O=C1CC2(CCN(c3ncnc4c3CCCCC4)C2)CN1,train,6,0,1,148792 +pos,POS-C039298,O=C1CC2(CN(c3ncnc4c3cnn4-c3ccccc3)C2)NCCN1,train,8,0,1,529852 +pos,POS-C039299,O=C1CC2CCC(C(=O)O)CC2N1,train,8,0,1,442171 +pos,POS-C039302,O=C1CC2c3ccccc3C1C1C(=O)N(c3cccnc3)C(=O)C21,train,13,0,2,239462 +pos,POS-C039303,O=C1CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN1,train,7,0,1,397359 +pos,POS-C039304,O=C1CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCNC(=O)CCC(=O)N(O)CCCCCN1,train,8,0,1,390480 +pos,POS-C039305,O=C1CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCNC(=O)CCC(=O)N(O)CCCCN1,train,8,0,1,382993 +pos,POS-C039306,O=C1CCC(=O)N1C1CC2CCC(C1)N2C(=O)NCc1cccs1,train,5,0,1,183692 +pos,POS-C039307,O=C1CCC(=O)N1Cc1csc(Nc2c(F)cccc2F)n1,train,8,0,1,56376 +pos,POS-C039308,O=C1CCC(=O)N1Cc1csc(Nc2ccccn2)n1,train,8,0,1,38845 +pos,POS-C039309,O=C1CCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN1,train,8,0,1,397338 +pos,POS-C039311,O=C1CCC(C(=O)N2CCC(c3ccc4cccnc4n3)CC2)N1,train,8,0,1,218704 +pos,POS-C039312,O=C1CCC(C(=O)NCC2(c3ccc(Cl)cc3)CCCCC2)N1,train,5,0,1,226764 +pos,POS-C039313,O=C1CCC(C(=O)O)(c2ccccc2)CN1,train,8,0,1,25887 +pos,POS-C039314,O=C1CCC(N2C(=O)c3cccc(OCCCCCOc4ccc(CC(=O)Nc5cc(C6CCC6)[nH]n5)cc4)c3C2=O)C(=O)N1,train,8,0,1,498740 +pos,POS-C039315,O=C1CCC(N2Cc3c(Br)cccc3C2=O)C(=O)N1,train,5,0,1,36358 +pos,POS-C039316,O=C1CCC(N2Cc3c(C#CCCCNC(=O)c4ccc(NC(=O)[C@@H]5NC6(CCCCC6)[C@@]6(C(=O)Nc7cc(Cl)ccc76)[C@H]5c5cccc(Cl)c5F)cc4)cccc3C2=O)C(=O)N1,train,4,0,1,423519 +pos,POS-C039317,O=C1CCC(N2Cc3cc(Br)cnc3C2=O)C(=O)N1,train,5,0,1,21427 +pos,POS-C039318,O=C1CCC(N2Cc3cc(CNC(=O)C(F)(F)c4ccc(Cl)cc4)ccc3C2=O)C(=O)N1,train,5,0,1,328873 +pos,POS-C039320,O=C1CCC(N2Cc3ccc(C(=O)O)cc3C2=O)C(=O)N1,train,5,0,1,58141 +pos,POS-C039321,O=C1CCC(N2Cc3ccc(O)cc3C2=O)C(=O)N1,train,5,0,1,38707 +pos,POS-C039322,O=C1CCC(NC(=O)C2CCc3cccnc32)C(=O)N1,train,5,0,1,454173 +pos,POS-C039323,O=C1CCC(NC(=O)CCCOc2ccccc2)C(=O)N1,train,5,0,1,99536 +pos,POS-C039324,O=C1CCC(NC(=O)CCc2cccnc2)C(=O)N1,train,8,0,1,43557 +pos,POS-C039325,O=C1CCC(NC(=O)CCc2ncc(-c3ccc(F)cc3)o2)C(=O)N1,train,5,0,1,466441 +pos,POS-C039329,O=C1CCC(c2ccccc2)(C2CCN(Cc3ccc(I)cc3)CC2)C(=O)N1,train,8,0,1,492417 +pos,POS-C039330,O=C1CCC(c2ccccc2)(C2CCN(Cc3ccccc3)CC2)C(=O)N1,train,5,0,1,355727 +pos,POS-C039332,O=C1CCC2CCC(=O)N12,train,5,0,1,434463 +pos,POS-C039333,O=C1CCC2CN(C(=O)c3coc(C(F)(F)F)n3)CCC2N1,train,5,0,1,451426 +pos,POS-C039335,O=C1CCCC(CC(=O)N2CCc3cccc(C(F)(F)F)c3C2)N1,train,8,0,1,174407 +pos,POS-C039336,O=C1CCCC(Cc2nc(-c3ccc(Cl)cc3F)no2)N1,train,5,0,1,58769 +pos,POS-C039338,O=C1CCCC(Cc2nc(Cc3cccc(Cl)c3)no2)N1,train,5,0,1,92050 +pos,POS-C039339,O=C1CCCC2=C1C(CCc1ccccc1)C1=C(CCCC1=O)O2,train,8,0,1,314655 +pos,POS-C039341,O=C1CCCC2=C1C(c1ccc(Cl)cc1Cl)n1ncnc1N2,train,5,0,1,455983 +pos,POS-C039342,O=C1CCCC2=C1C(c1ccccc1C(F)(F)F)C1=C(CCCC1=O)O2,train,5,0,1,276453 +pos,POS-C039343,O=C1CCCC2=C1C(c1ccccc1Cl)N1NC(c3ccncc3)=NC1=N2,train,8,0,1,275164 +pos,POS-C039344,O=C1CCCCC(C(=O)O)N1,train,5,0,1,431588 +pos,POS-C039346,O=C1CCCCCCN1CC(=O)N1CCCCCC1c1ccncc1,train,8,0,1,300080 +pos,POS-C039347,O=C1CCCCCN1C(=O)c1cccc(C(=O)N2CCCCCC2=O)c1,train,16,0,2,483965 +pos,POS-C039349,O=C1CCCCN1C1CCN(S(=O)(=O)c2cnc3onc(-c4ccccc4)c3c2)CC1,train,5,0,1,338272 +pos,POS-C039354,O=C1CCCN1C1CCN(c2ncnc3nc[nH]c23)C1,train,8,0,1,451985 +pos,POS-C039356,O=C1CCCN1CC1CCCCN1C(=O)c1ccc2scnc2c1,train,7,0,1,220813 +pos,POS-C039358,O=C1CCCN1CCN1CCCC1c1cccnc1,train,8,0,1,108130 +pos,POS-C039359,O=C1CCCN1CCN1CCN(C(=O)c2ccc(Cl)cc2F)CC1,train,8,0,1,182066 +pos,POS-C039360,O=C1CCCN1CCN1c2cccc3cccc(c23)S1(=O)=O,train,8,0,1,127180 +pos,POS-C039361,O=C1CCCN1Cc1ccc(C(=O)N2CCCC(N3CCCS3(=O)=O)C2)cc1,train,8,0,1,484576 +pos,POS-C039362,O=C1CCCN1Cc1cn(C2CN(C(=O)C3(c4cccs4)CCCC3)C2)nn1,train,5,0,1,295499 +pos,POS-C039365,O=C1CCCN1c1ccc(S(=O)(=O)NCc2csc3c2CCCC3)cc1,train,5,0,1,259204 +pos,POS-C039366,O=C1CCCN1c1ccc(S(=O)(=O)Nc2cnc3c(c2)CCO3)cc1,train,5,0,1,168256 +pos,POS-C039367,O=C1CCCN1c1cccc(NS(=O)(=O)c2cccc(Cl)c2)c1,train,5,0,1,122555 +pos,POS-C039368,O=C1CCC[C@@H]2[C@H]3CCCN4CCC[C@@H](CN12)[C@@H]34,train,14,0,1,113457 +pos,POS-C039370,O=C1CCC[C@@H]2[C@H]3CCCN4CCC[C@H](CN12)[C@@H]34,train,14,0,1,113441 +pos,POS-C039373,O=C1CCC[C@H](C(=O)N2CCN(c3c(Cl)cccc3Cl)CC2)N1,train,5,0,1,136557 +pos,POS-C039375,O=C1CCC[C@H](C(=O)NCCOc2cccc(Cl)c2Cl)N1,train,5,0,1,65162 +pos,POS-C039376,O=C1CCC[C@H](C(=O)NCc2ccc(F)cc2C(F)(F)F)N1,train,8,0,1,61227 +pos,POS-C039378,O=C1CCC[C@H](C(=O)Nc2cc(F)c(F)cc2N2CCCCC2)N1,train,8,0,1,182407 +pos,POS-C039379,O=C1CCC[C@H](C(=O)Nc2ccc(-c3ncc4n3CCCC4)cc2)N1,train,6,0,1,259961 +pos,POS-C039381,O=C1CCC[C@H](C(=O)Nc2ccc(F)c(C(F)(F)F)c2)N1,train,5,0,1,38235 +pos,POS-C039382,O=C1CCC[C@H](C(=O)Nc2ccc(OC(F)F)c(F)c2)N1,train,5,0,1,39840 +pos,POS-C039383,O=C1CCC[C@H](C(=O)Nc2cnn(CC(F)(F)F)c2)N1,train,5,0,1,504427 +pos,POS-C039384,O=C1CCC[C@H]2[C@@H]3CCCN4CCC[C@@H](CN12)[C@H]34,train,7,0,1,113482 +pos,POS-C039385,O=C1CCCc2c1c1ccccc1c(=O)n2Cc1ccccc1,train,13,0,1,276914 +pos,POS-C039386,O=C1CCCc2cc(C(=O)N(CCCO)Cc3cccc(Cl)c3)ccc2N1,train,8,0,1,315038 +pos,POS-C039387,O=C1CCCc2cc(C(=O)N3CC(c4ccccc4)C4CCCC43)ccc2N1,train,5,0,1,367107 +pos,POS-C039388,O=C1CCCc2cc(C(=O)N3CCOC(c4ccc(F)cc4)C3)ccc2N1,train,5,0,1,310628 +pos,POS-C039389,O=C1CCCc2cc(C(=O)O)ccc2N1,train,8,0,1,12054 +pos,POS-C039391,O=C1CCCc2cc(NS(=O)(=O)c3cnn(-c4ccccc4)c3)ccc2N1,train,5,0,1,478588 +pos,POS-C039392,O=C1CCN(C(=O)COc2ccc(Cl)cc2)c2ccccc2N1,train,5,0,1,161228 +pos,POS-C039393,O=C1CCN(C(=O)c2ccc(Br)cc2)c2cnccc2N1,train,5,0,1,83005 +pos,POS-C039394,O=C1CCN(C(=O)c2ccc(C(=O)Nc3ccccc3)cc2)CCN1,train,5,0,1,533469 +pos,POS-C039397,O=C1CCOCCN1CCN1CCC2CN(c3ccccn3)CC21,train,8,0,1,235215 +pos,POS-C039399,O=C1CCSc2ccc(C(=O)O)cc2N1,train,5,0,1,9973 +pos,POS-C039400,O=C1CC[C@@H](C(=O)N2CSC[C@H]2C(=O)O)N1,train,10,0,1,441340 +pos,POS-C039402,O=C1CC[C@@H](C(=O)O)N1,train,5,0,1,427788 +pos,POS-C039403,O=C1CC[C@@](c2ccccc2)(C2CCN(Cc3ccccc3)CC2)C(=O)N1,train,8,0,1,355748 +pos,POS-C039404,O=C1CC[C@H](N2Cc3c(OCc4ccc(CN5CCOCC5)cc4)cccc3C2=O)C(=O)N1,train,5,0,1,378254 +pos,POS-C039405,O=C1CC[C@H](NC(=O)c2cc(Cl)c[nH]2)[C@@H](c2ccccc2)N1,train,5,0,1,125536 +pos,POS-C039407,O=C1CC[C@](c2ccccc2)(C2CCN(Cc3ccccc3)CC2)C(=O)N1,train,8,0,1,355732 +pos,POS-C039410,O=C1CCc2cc(C(=O)NCC3(N4CCOCC4)CCCCC3)c(F)cc2N1,train,8,0,1,543696 +pos,POS-C039412,O=C1CCc2cc(C(=O)Nc3cnn(CC4CCCO4)c3)ccc2N1,train,8,0,1,218996 +pos,POS-C039414,O=C1CCc2cc(NC(=O)c3ccc4c(c3)OCC(=O)N4)ccc2N1,train,5,0,1,202137 +pos,POS-C039415,O=C1CCc2cc(NC(=O)c3cncc(Br)c3)ccc2N1,train,5,0,1,83018 +pos,POS-C039416,O=C1CCc2cc(NS(=O)(=O)Cc3ccccc3F)ccc2N1Cc1ccccc1,train,5,0,1,349816 +pos,POS-C039418,O=C1CCc2cc(S(=O)(=O)N3CCCC3c3cccnc3)c(F)cc2N1,train,5,0,1,209632 +pos,POS-C039419,O=C1CCc2cc(S(=O)(=O)Nc3cccnn3)ccc2N1,train,5,0,1,38866 +pos,POS-C039420,O=C1CCc2ccc(OCC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)cc2N1,train,5,0,1,332953 +pos,POS-C039421,O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1,train,5,0,1,492703 +pos,POS-C039422,O=C1CN(/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)N1,train,5,0,1,55736 +pos,POS-C039424,O=C1CN(C(=O)C2CCN(CC(F)(F)F)CC2)c2ccccc2N1,train,8,0,1,134025 +pos,POS-C039425,O=C1CN(C(=O)C2CCN(c3ccc4nncn4n3)CC2)CCN1,train,8,0,1,104479 +pos,POS-C039426,O=C1CN(C(=O)C2Cc3ccccc3C2)CCCN1,train,5,0,1,99050 +pos,POS-C039427,O=C1CN(C(=O)CCCSc2ccccc2)c2ccccc2N1,train,5,0,1,210086 +pos,POS-C039428,O=C1CN(C(=O)CNc2ccccc2)c2ccccc2N1,train,5,0,1,123966 +pos,POS-C039429,O=C1CN(C(=O)N(c2ccccc2)c2ccccc2)CCN1c1nccs1,train,5,0,1,278286 +pos,POS-C039431,O=C1CN(C(=O)[C@@H]2C[C@H]3CC[C@@H]2O3)c2ccccc2N1,train,5,0,1,513358 +pos,POS-C039433,O=C1CN(C(=O)c2cccc(F)c2Cl)CCCN1,train,5,0,1,23491 +pos,POS-C039434,O=C1CN(C(=O)c2cccc(NC(=O)CC(c3ccc(Cl)cc3)n3cccc3)c2)CCN1,train,5,0,1,364344 +pos,POS-C039435,O=C1CN(C(=O)c2cn[nH]c2-c2ccncc2)CCCN1,train,8,0,1,454259 +pos,POS-C039437,O=C1CN(C2CCN(c3ncncc3F)CC2)C(=O)N1C1CC1,train,8,0,1,458782 +pos,POS-C039438,O=C1CN(C2CN(C(=O)CCc3ccc(C(F)(F)F)cc3)C2)CCN1,train,8,0,1,524381 +pos,POS-C039439,O=C1CN(C2CN(C(=O)CSCc3ccccc3)C2)CCN1,train,5,0,1,520097 +pos,POS-C039440,O=C1CN(C2CN(c3nc4c(Cl)cccc4s3)C2)CCN1,train,5,0,1,63252 +pos,POS-C039442,O=C1CN(C2CN(c3nccc(C(F)(F)F)n3)C2)CCN1,train,8,0,1,26481 +pos,POS-C039443,O=C1CN(C2CN(c3ncnc4ccc(F)cc34)C2)CCN1,train,8,0,1,93063 +pos,POS-C039444,O=C1CN(CC(=O)Nc2nn(CC(F)F)c3ccccc23)CCN1,train,8,0,1,95538 +pos,POS-C039445,O=C1CN(CC2CCC(=O)O2)Cc2ccccc2N1,train,5,0,1,66516 +pos,POS-C039446,O=C1CN(CCc2ccccc2F)C2CS(=O)(=O)CC2N1c1cccc(Cl)c1,train,5,0,1,281274 +pos,POS-C039447,O=C1CN(CCc2cccs2)C2CS(=O)(=O)CC2N1c1ccc(Cl)cc1,train,5,0,1,212572 +pos,POS-C039448,O=C1CN(Cc2cn3ccccc3n2)CCN1Cc1ccccc1,train,8,0,1,253810 +pos,POS-C039449,O=C1CN(Cc2csc(C3CC3)n2)CCN1Cc1ccccc1,train,8,0,1,221801 +pos,POS-C039450,O=C1CN(Cc2nc3c(s2)CCC3)CCN1Cc1ccccc1,train,8,0,1,221809 +pos,POS-C039451,O=C1CN(Cc2nnc3n2CCC3)CCN1Cc1ccccc1,train,8,0,1,184370 +pos,POS-C039452,O=C1CN(S(=O)(=O)c2ccc(Br)cc2)CCN1c1ccccn1,train,5,0,1,86630 +pos,POS-C039453,O=C1CN(c2cc(-c3cccs3)ncn2)CCN1,train,5,0,1,24693 +pos,POS-C039454,O=C1CN(c2cc(C3CCC3)ncn2)CCN1Cc1ccccc1,train,8,0,1,259780 +pos,POS-C039455,O=C1CN(c2ccc3nncn3n2)CCN1Cc1ccccc1,train,5,0,1,128919 +pos,POS-C039457,O=C1CN(c2cnc3ccccc3n2)CCN1Cc1ccccc1,train,5,0,1,246893 +pos,POS-C039458,O=C1CN(c2cncc(Br)c2)CCN1,train,5,0,1,439286 +pos,POS-C039459,O=C1CN(c2nc3ccccc3o2)CCN1Cc1ccccc1,train,5,0,1,207059 +pos,POS-C039460,O=C1CN(c2nc3cnccc3s2)CCN1Cc1ccccc1,train,6,0,1,165498 +pos,POS-C039462,O=C1CN(c2nccn3nccc23)CCN1Cc1ccccc1,train,8,0,1,523255 +pos,POS-C039463,O=C1CN(c2ncnc3c2CCCC3)CCN1Cc1ccccc1,train,7,0,1,259739 +pos,POS-C039466,O=C1CN(c2nnc(C3CC3)s2)CCN1Cc1ccccc1,train,8,0,1,518177 +pos,POS-C039467,O=C1CN2Cc3c(ccc(Cl)c3Cl)NC2=N1,train,10,0,1,6637 +pos,POS-C039468,O=C1CN2NC(=S)N(c3ccc(Cl)cc3)C2=CN1c1ccc(Cl)cc1,train,5,0,1,156406 +pos,POS-C039469,O=C1CN=C(c2ccccc2Cl)c2cc(Cl)sc2N1,train,8,0,1,54183 +pos,POS-C039470,O=C1CNC(=O)N1C1CN(c2nc3c(F)cccc3s2)C1,train,8,0,1,37069 +pos,POS-C039472,O=C1CNC(=O)N1CCN1CCN(c2cccc(C(F)(F)F)c2)CC1,train,8,0,1,137373 +pos,POS-C039473,O=C1CNC(c2ccccc2)c2cc(Br)ccc2N1,train,13,0,2,84886 +pos,POS-C039474,O=C1CNC[C@@H]2c3ccccc3CCN12,train,5,0,1,505687 +pos,POS-C039475,O=C1COC2(CCN(C(=O)NC3CCCCC3)CC2)N1,train,5,0,1,78654 +pos,POS-C039476,O=C1COC2(CCN(S(=O)(=O)c3ccc(-c4ccc5cccnc5c4)cc3)CC2)CN1C1CC1,train,6,0,1,385802 +pos,POS-C039479,O=C1COCCN1CCN1CCN(c2nc3ccccc3o2)CC1,train,1,0,1,188577 +pos,POS-C039480,O=C1COc2c(CCNCCN(C(=O)CCNCCc3ccc(Cl)c(Cl)c3)C3CCCCC3)ccc(O)c2N1,train,10,0,1,403922 +pos,POS-C039481,O=C1COc2cc(Br)cc(C(=O)NCc3nncn3C3CC3)c2N1,train,5,0,1,86659 +pos,POS-C039483,O=C1COc2ccc(-c3csc(NC(=O)C4CCCO4)n3)cc2N1,train,5,0,1,124454 +pos,POS-C039485,O=C1COc2ccc(C(=O)N3CCCCC3c3nc4ccccc4[nH]3)cc2N1,train,8,0,1,309098 +pos,POS-C039488,O=C1COc2ccc(S(=O)(=O)Nc3ccc4ncn(Cc5ccccc5)c(=O)c4c3)cc2N1,train,8,0,1,348274 +pos,POS-C039491,O=C1CSC(N/N=C/c2cn(Cc3ccc(Cl)cc3Cl)c3ccccc23)=N1,train,8,0,1,239124 +pos,POS-C039492,O=C1CSC(N2CCN(c3ccc(Cl)c(Cl)c3)CC2)=N1,train,13,0,2,451177 +pos,POS-C039494,O=C1CSC(c2ccc(Cl)cc2Cl)N1c1nccs1,train,5,0,1,450878 +pos,POS-C039496,O=C1CSC(c2cccc(Br)c2)N1c1nccs1,train,5,0,1,34897 +pos,POS-C039497,O=C1CSC(c2cccc(Cl)c2Cl)N1C1CCCCC1,train,5,0,1,95003 +pos,POS-C039499,O=C1C[C@@H](N=C(c2ccccc2)c2ccccc2)CO1,train,5,0,1,162981 +pos,POS-C039500,O=C1C[C@@H](c2ccc(O)c(O)c2)Oc2c1ccc(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c2O,train,5,0,1,314592 +pos,POS-C039502,O=C1C[C@@H](c2ccc(O)c(O)c2)Oc2cc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c21,train,5,0,1,309590 +pos,POS-C039503,O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O)c(-c3c(O)cc(O)c4c3O[C@H](c3ccc(O)cc3)CC4=O)c(O)c21,train,5,0,1,405008 +pos,POS-C039507,O=C1C[C@H](NC(=O)c2cn(-c3ccc(Cl)c(Cl)c3)cn2)CO1,train,5,0,1,56047 +pos,POS-C039508,O=C1C[C@H](c2ccc(O)cc2)Oc2c1c(O)cc(O)c2[C@@H]1C(=O)c2c(O)cc(O)cc2O[C@H]1c1ccc(O)cc1,train,8,0,1,405036 +pos,POS-C039511,O=C1Cc2c(C(=O)O)ccnc2N1,train,8,0,1,437674 +pos,POS-C039515,O=C1Cc2cc(CCCC(=O)Nc3ccccc3N3CCCC3=O)ccc2N1,train,5,0,1,336110 +pos,POS-C039516,O=C1Cc2cc(CCCc3nc(-c4ccc(F)cc4)no3)ccc2N1,train,5,0,1,241367 +pos,POS-C039518,O=C1Cc2cc(CNC(=O)NC3CCCCc4ccccc43)ccc2N1,train,5,0,1,487336 +pos,POS-C039521,O=C1N(Cc2ccccc2)CC2(OCCO2)C12CC2,train,8,0,1,97820 +pos,POS-C039522,O=C1N(c2ccccc2)c2ccccc2C1(Cc1ccncc1)Cc1ccncc1,train,16,0,1,495520 +pos,POS-C039523,O=C1N=C(N2CCCCN2)S/C1=C\c1ccc(F)cc1OC(=O)N1CCCC1,train,8,0,1,255491 +pos,POS-C039524,O=C1N=C(N2CCN(CCO)CC2)S/C1=C\c1ccc(-c2ccccc2)cc1,train,8,0,1,336020 +pos,POS-C039525,O=C1N=C(N2CCOCC2)CN1c1ccc(Cl)cc1,train,5,0,1,41210 +pos,POS-C039528,O=C1NC(=Nc2c(Cl)cccc2Cl)S/C1=C\c1ccc2nccnc2c1,train,8,0,1,198067 +pos,POS-C039531,O=C1NC(=O)C(c2ccccc2[N+](=O)[O-])=C1Nc1ccc(O)c(Cl)c1,train,5,0,1,115877 +pos,POS-C039532,O=C1NC(=O)C(c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)N1,train,5,0,1,527175 +pos,POS-C039533,O=C1NC(=O)C(c2cn3c4c(cccc24)CCC3)C1c1c[nH]c2ccccc12,train,5,0,1,348593 +pos,POS-C039535,O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cc(F)cc13)CNCC2,train,5,0,1,328316 +pos,POS-C039538,O=C1NC(=O)C2(CCCN(C(=O)Cc3ccc(O)cc3)C2)N1,train,5,0,1,96925 +pos,POS-C039539,O=C1NC(=O)C2C1Sc1c(sc(=O)n1Cc1ccccc1)C2c1c[nH]c2ccccc12,train,5,0,1,347968 +pos,POS-C039540,O=C1NC(=O)N2CCN(C(=O)c3ccnc4ccccc34)CC12,train,5,0,1,121482 +pos,POS-C039542,O=C1NC(C2CC2)(C2CC2)C(=O)N1Cc1csc(C2CCCC2)n1,train,8,0,1,227788 +pos,POS-C039545,O=C1NC(Cc2c[nH]c3ccccc23)C(=O)NC1Cc1c[nH]c2ccccc12,train,8,0,1,331871 +pos,POS-C039546,O=C1NC(Cc2c[nH]c3ccccc23)C(=O)NC1Cc1ccccc1,train,8,0,1,280016 +pos,POS-C039550,O=C1NC(c2ccc(OC(F)(F)F)cc2)=NC12CCNCC2,train,16,0,1,60857 +pos,POS-C039551,O=C1NC(c2ccc([N+](=O)[O-])cc2)Nc2ccccc21,train,5,0,1,56676 +pos,POS-C039552,O=C1NC(c2ccc3c(c2)OCO3)Nc2c1sc(=S)n2-c1ccccc1,train,5,0,1,199279 +pos,POS-C039554,O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1COP(=O)(O)O,train,5,0,1,516319 +pos,POS-C039556,O=C1NC2CCc3nc4ccccc4c(=O)n3C2=Nc2ccccc21,train,5,0,1,477700 +pos,POS-C039557,O=C1NCC(=O)N2[C@H](c3ccc4c(c3)OCO4)c3[nH]c4ccccc4c3C[C@H]12,train,5,0,1,304351 +pos,POS-C039559,O=C1NCC(O)n2cc(Br)cc21,train,5,0,1,433099 +pos,POS-C039560,O=C1NCC2(CCN(C(=O)C(F)(F)c3cc(F)cc(F)c3)CC2)Oc2ccccc21,train,5,0,1,305162 +pos,POS-C039561,O=C1NCC2(CCN(CCc3ccccc3)CC2)O1,train,16,0,1,105688 +pos,POS-C039562,O=C1NCCC1(Sc1ccccc1)Sc1ccccc1,train,10,0,1,125324 +pos,POS-C039563,O=C1NCCC1(c1nc(-c2ccncc2)no1)C1CCCC1,train,7,0,1,462691 +pos,POS-C039564,O=C1NCCC1n1cc(Nc2nccn3nc(C4CC4)cc23)cn1,train,5,0,1,132283 +pos,POS-C039565,O=C1NCCCC1N1CC(Cn2cc(Br)cn2)C1,train,8,0,1,30034 +pos,POS-C039566,O=C1NCCCC1N1CCCN(S(=O)(=O)C2CC2)CC1,train,8,0,1,53337 +pos,POS-C039568,O=C1NCCCC1N1CCN(c2nsc3ccccc23)CC1,train,8,0,1,519796 +pos,POS-C039570,O=C1NCCCCC1N1CCC(Oc2ncc(F)cn2)CC1,train,8,0,1,108085 +pos,POS-C039571,O=C1NCCCCC1NC(=O)N1CCC(Oc2ncccc2F)CC1,train,8,0,1,189736 +pos,POS-C039572,O=C1NCCCCC1NC(=O)N1CCc2c(F)cccc2C1,train,5,0,1,141901 +pos,POS-C039573,O=C1NCCCCC1Nc1ccnc(-c2ccccc2)n1,train,7,0,1,135429 +pos,POS-C039576,O=C1NCCCN(Cc2noc3c2CCCC3)C1Cc1ccccc1,train,5,0,1,294726 +pos,POS-C039577,O=C1NCCCN(S(=O)(=O)N2CCOCC2)C1Cc1ccccc1,train,5,0,1,151088 +pos,POS-C039578,O=C1NCCCN1C1CCN(c2cncc(OC3CCCCC3)n2)CC1,train,8,0,1,272079 +pos,POS-C039580,O=C1NCCCc2nn(CC(=O)N3CCN(c4ccccc4F)CC3)cc21,train,5,0,1,258556 +pos,POS-C039585,O=C1NCCN(C(=O)NCC2(c3cccc(Cl)c3)CCOCC2)C1c1ccccc1,train,8,0,1,355465 +pos,POS-C039586,O=C1NCCN(C(=O)c2cc(C3CC3)on2)C1c1ccc(C(F)(F)F)cc1,train,5,0,1,203608 +pos,POS-C039587,O=C1NCCN(C(=O)c2ccc3cc[nH]c3c2)C1c1ccc(OC(F)(F)F)cc1,train,5,0,1,275274 +pos,POS-C039588,O=C1NCCN(C(=O)c2nc3cccnc3s2)C1c1cccc(Br)c1,train,5,0,1,157148 +pos,POS-C039589,O=C1NCCN1C(=O)N1CC(n2cc(-c3ccccc3)nn2)C1,train,5,0,1,457971 +pos,POS-C039591,O=C1NCCN1C(=O)N1CCSC(c2ccccc2)CC1,train,5,0,1,102983 +pos,POS-C039592,O=C1NCCN1C(=O)N1CCSC(c2cccs2)CC1,train,5,0,1,46907 +pos,POS-C039593,O=C1NCCN1C(=O)NCC(O)(c1ccccc1)C1CCOCC1,train,5,0,1,526180 +pos,POS-C039594,O=C1NCCN1C(=O)NCC(c1ccco1)N1CCSCC1,train,8,0,1,75932 +pos,POS-C039595,O=C1NCCN1C(=O)NCC1(N2CCOCC2)CCSCC1,train,8,0,1,79473 +pos,POS-C039596,O=C1NCCN1CCN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(Cl)cc23)CC1,train,13,0,1,366929 +pos,POS-C039597,O=C1NCCN1Cc1ccccc1NC(=O)N1CCCC1,train,5,0,1,459717 +pos,POS-C039598,O=C1NCCN1c1cc(NC(=O)C2(C(=O)O)CC2)ccc1Cl,train,5,0,1,60491 +pos,POS-C039599,O=C1NCCN1c1ccc(C(=O)N2CCCC2c2cccc(Cl)c2)cc1,train,5,0,1,482342 +pos,POS-C039600,O=C1NCCN1c1cccc(NC(=O)C2(c3ccccc3)CCC2)c1,train,8,0,1,284837 +pos,POS-C039602,O=C1NCCc2[nH]c(-c3ccnc(-c4cnc5ccccc5c4)c3)cc21,train,6,0,1,303731 +pos,POS-C039603,O=C1NCCc2[nH]c(-c3ccncc3)cc21,train,7,0,1,22640 +pos,POS-C039604,O=C1NCCc2c(OCC(=O)N3N=C(c4cccs4)CC3c3ccc(F)cc3)cccc21,train,10,0,2,362231 +pos,POS-C039605,O=C1NCCc2c1ccc(NC(=O)N1CCCC1)c2F,train,5,0,1,65959 +pos,POS-C039606,O=C1NCCc2cc(OCc3cc(F)ccc3F)ccc21,train,8,0,1,118918 +pos,POS-C039607,O=C1NCCc2ccc(NC(=O)N3CCN(c4ncccc4F)CC3)cc21,train,5,0,1,533979 +pos,POS-C039609,O=C1NCN(c2ccccc2)C12CCN(CCCOc1ccc(F)cc1)CC2,train,8,0,1,340619 +pos,POS-C039610,O=C1NCN(c2ccccc2)C12CCN([C@H]1CC[C@@H]3CCCc4cccc1c43)CC2,train,8,0,1,387877 +pos,POS-C039611,O=C1NCc2c(NC(=O)N3CCCC4(CCCCC4)CC3)cccc21,train,5,0,1,297848 +pos,POS-C039612,O=C1NCc2c1cc1ccc3c(c1c2-c1ccc2c(c1)OCO2)OCO3,train,8,0,1,273842 +pos,POS-C039613,O=C1NCc2cc(NC(=O)N3CCCC(F)C3)cnc21,train,5,0,1,43327 +pos,POS-C039615,O=C1NCc2nccc(N3CCC(c4ccccc4)CC3)c21,train,6,0,1,213396 +pos,POS-C039616,O=C1NN(c2ccccc2)C(=O)/C1=C/C=C/c1ccccc1Cl,train,4,0,1,198786 +pos,POS-C039617,O=C1NN=C(CS(=O)(=O)c2ccccc2)Oc2ccccc21,train,5,0,1,84187 +pos,POS-C039619,O=C1N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@@H]12,train,5,0,1,15968 +pos,POS-C039620,O=C1N[C@@H]2C(=C[C@H](O)[C@@H](O)[C@H]2O)c2cc3c(c(O)c21)OCO3,train,5,0,1,59995 +pos,POS-C039621,O=C1N[C@@H]2[C@@H](O)[C@@H](O)[C@H](O)[C@@H](CO)N2C1=O,train,5,0,1,435838 +pos,POS-C039622,O=C1N[C@@](c2ccc(N3CCOCC3)cc2)(c2ccsc2)CC(O)=C1Sc1ccccc1Cl,train,5,0,1,374827 +pos,POS-C039624,O=C1N[C@](c2ccc(N3CCOCC3)cc2)(c2ccsc2)CC(O)=C1Sc1ccccc1Cl,train,5,0,1,374832 +pos,POS-C039625,O=C1Nc2cc(Cl)c(Cl)cc2N2CCNCC12,train,5,0,1,11144 +pos,POS-C039628,O=C1Nc2ccc(Br)cc2C1(O)Cc1ccccn1,train,13,0,2,55892 +pos,POS-C039629,O=C1Nc2ccc(CN3C(=O)CSC3=O)cc2/C1=C/c1cc(CN2CCOCC2)c[nH]1,train,5,0,1,334636 +pos,POS-C039630,O=C1Nc2ccc(Cl)cc2C2(CCNCC2)O1,train,5,0,1,25024 +pos,POS-C039631,O=C1Nc2ccc(F)cc2C1CC(=O)N1CCCC(C(F)(F)F)C1,train,5,0,1,126398 +pos,POS-C039632,O=C1Nc2ccc(S(=O)(=O)Nc3ncn[nH]3)c3cccc1c23,train,10,0,2,453107 +pos,POS-C039633,O=C1Nc2ccc3ncsc3c2/C1=C/c1cnc[nH]1,train,5,0,1,54390 +pos,POS-C039634,O=C1Nc2ccccc2-c2nc3ccccc3c(=O)n2-c2c(O)cccc21,train,6,0,1,302569 +pos,POS-C039639,O=C1Nc2ccccc2C2(CCN(CCc3ccc(C(F)(F)F)cc3)CC2)O1,train,8,0,1,310568 +pos,POS-C039640,O=C1Nc2ccccc2C2(CCN(C[C@@H](Cc3ccccc3)Nc3nc4ccc(F)cc4s3)CC2)N1,train,8,0,1,398390 +pos,POS-C039642,O=C1Nc2ccccc2CC12CCNCC2,train,8,0,1,451845 +pos,POS-C039644,O=C1Nc2ccccc2OC1CC(=O)N1CCC(c2c[nH]c3ncccc23)CC1,train,8,0,1,334564 +pos,POS-C039646,O=C1Nc2nc(Cl)ccc2C2(CCN(C(=O)OCc3ccccc3)CC2)O1,train,5,0,1,478357 +pos,POS-C039647,O=C1OC(C(=O)NCC2(O)CCCCC2)Cc2ccccc21,train,10,0,1,185598 +pos,POS-C039650,O=C1OC(CSc2nc3ncc(Br)cc3[nH]2)CC12CC2,train,5,0,1,37646 +pos,POS-C039652,O=C1OC(OC(=O)c2cccnc2Nc2cccc(C(F)(F)F)c2)c2ccccc21,train,10,0,1,302535 +pos,POS-C039653,O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21,train,10,0,1,274184 +pos,POS-C039656,O=C1OC2(CCCN(C(=O)CSc3ccc(F)cc3)C2)c2ccccc21,train,8,0,1,277740 +pos,POS-C039657,O=C1OC2(CCCN(C(=O)c3ccc(Cn4ccnc4)cc3)C2)c2ccccc21,train,8,0,1,349942 +pos,POS-C039659,O=C1OC2(CCN(C(=O)Nc3cccs3)CC2)c2ccccc21,train,5,0,1,466649 +pos,POS-C039660,O=C1OC2(CCN(C(=O)c3cccnc3)CC2)c2ccccc21,train,8,0,1,204216 +pos,POS-C039663,O=C1OC2(c3ccccc31)c1cc(I)c(O)c(I)c1Oc1c2cc(I)c(O)c1I,train,6,0,1,302443 +pos,POS-C039664,O=C1OC2(c3ccccc31)c1ccc(O)c(O)c1Oc1c2ccc(O)c1O,train,5,0,1,273640 +pos,POS-C039665,O=C1OC2C(Br)C3CC2C1C3C(=O)N1CCOCC1,train,5,0,1,44819 +pos,POS-C039667,O=C1OCCC1Sc1nc(-c2ccccc2)c(-c2ccccc2)o1,train,8,0,1,240702 +pos,POS-C039669,O=C1OCCN1/N=C/c1ccc([N+](=O)[O-])o1,train,5,0,1,438204 +pos,POS-C039670,O=C1OCCN1C1CCN(c2cc(=O)n3ccccc3n2)C1,train,8,0,1,457570 +pos,POS-C039671,O=C1OCCN1C1CCN(c2cccc(C(F)(F)F)n2)C1,train,5,0,1,507378 +pos,POS-C039672,O=C1OCCN1C1CCN(c2ncc(Br)cn2)C1,train,8,0,1,13913 +pos,POS-C039675,O=C1OCCN1c1nnc(SCc2ccc(F)cc2)s1,train,5,0,1,448951 +pos,POS-C039676,O=C1OCCN1c1nnc(Sc2ccc(C(F)(F)F)cn2)s1,train,5,0,1,19640 +pos,POS-C039677,O=C1O[C@H]([C@@H](O)CO)C(O)=C1OP(=O)(O)O,train,5,0,1,431102 +pos,POS-C039678,O=C1Oc2cc(O)c3c(c2C12c1c(O)cc(O)cc1OC2c1ccc(O)c(O)c1)OC(c1ccc(O)c(O)c1)C(O)C3,train,8,0,1,405101 +pos,POS-C039681,O=C1[C@H](CC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(O)cc2)N1c1ccc(F)cc1,train,5,0,1,362788 +pos,POS-C039682,O=C1[C@H](Cc2ccc(O)cc2)N2C(=O)CCN(C(=O)NCc3ccccc3)[C@H]2CN1Cc1cccc2ccccc12,train,8,0,1,412407 +pos,POS-C039684,O=C1c2[nH]nc(-c3ccccc3O)c2C(c2ccc(O)cc2)N1Cc1ccc2c(c1)OCO2,train,8,0,1,373461 +pos,POS-C039685,O=C1c2[nH]nc(-c3ccccc3O)c2C(c2cccc(Oc3ccccc3)c2)N1CCCO,train,8,0,1,495574 +pos,POS-C039687,O=C1c2c(Br)c3ncccc3n2CCN1C1CC1,train,5,0,1,37597 +pos,POS-C039689,O=C1c2c(O)cc(O)cc2OC(c2ccc(O)cc2)C1C1C(=O)c2c(O)cc(O)cc2OC1c1ccc(O)cc1,train,5,0,1,405013 +pos,POS-C039690,O=C1c2c(O)cc(O)cc2OC(c2ccc(O)cc2)C1c1c(O)cc(O)c2c1OC(c1ccc(O)cc1)C(O)C2,train,8,0,1,405158 +pos,POS-C039692,O=C1c2c(O)cc(O)cc2O[C@@H](c2ccc(O)cc2)[C@H]1[C@@H]1C(=O)c2c(O)cc(O)cc2O[C@@H]1c1ccc(O)cc1,train,5,0,1,405061 +pos,POS-C039694,O=C1c2c(O)cc(O)cc2O[C@H](c2ccc(O)cc2)[C@@H]1[C@@H]1C(=O)c2c(O)cc(O)cc2O[C@H]1c1ccc(O)cc1,train,5,0,1,405066 +pos,POS-C039695,O=C1c2c(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2O[C@H](c2ccc(O)c(O)c2)[C@H]1O,train,5,0,1,314650 +pos,POS-C039696,O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c21,train,17,0,1,343517 +pos,POS-C039697,O=C1c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2OCCN1Cc1ncccn1,train,8,0,1,303412 +pos,POS-C039698,O=C1c2cc(Br)ccc2CC12CCNCC2,train,5,0,1,41125 +pos,POS-C039700,O=C1c2ccc(Nc3ccc(F)cc3F)cc2CCc2ccc(OC[C@H](O)CO)cc21,train,8,0,1,362808 +pos,POS-C039702,O=C1c2ccc(O)cc2OC[C@@H]1c1ccc(O)cc1,train,5,0,1,84661 +pos,POS-C039703,O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2,train,12,0,1,480621 +pos,POS-C039704,O=C1c2ccccc2-c2n[nH]c3cccc1c23,train,4,0,1,80300 +pos,POS-C039705,O=C1c2ccccc2-n2c1nc1ccccc1c2=O,train,5,0,1,115463 +pos,POS-C039708,O=C1c2ccccc2C(=O)N1CCN1CCN(c2cccc(Cl)c2)CC1,train,5,0,1,482347 +pos,POS-C039709,O=C1c2ccccc2C(=O)N1CCN1CCNCC1,train,8,0,1,68783 +pos,POS-C039710,O=C1c2ccccc2C(=O)N1CCSc1nc2ccccc2o1,train,8,0,1,156925 +pos,POS-C039711,O=C1c2ccccc2C(=O)N1CCc1c[nH]c2ccc(O)cc12,train,5,0,1,200338 +pos,POS-C039714,O=C1c2ccccc2C(=O)N1CSCc1cc(=O)[nH]c(=O)[nH]1,train,5,0,1,56791 +pos,POS-C039715,O=C1c2ccccc2C(=O)N1CSc1ccc(Cl)nn1,train,5,0,1,508652 +pos,POS-C039716,O=C1c2ccccc2C(=O)N1C[C@H](O)CNc1ccc(N2CCOCC2=O)cc1,train,8,0,1,486932 +pos,POS-C039717,O=C1c2ccccc2C(=O)N1C[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1,train,9,0,1,330713 +pos,POS-C039718,O=C1c2ccccc2C(=O)c2c(NCCc3ccc(O)cc3)ccc(NCCc3ccc(O)cc3)c21,train,4,0,1,405277 +pos,POS-C039719,O=C1c2ccccc2C(=O)c2c1cc(O[C@@H]1O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]1O)c(CO)c2O,train,8,0,1,551295 +pos,POS-C039720,O=C1c2ccccc2C(=O)c2c1cccc2-c1cnn(C2CCNCC2)c1,train,8,0,1,330454 +pos,POS-C039721,O=C1c2ccccc2C(=O)c2oc(-c3cccnc3)nc21,train,5,0,1,155461 +pos,POS-C039722,O=C1c2ccccc2C(Cc2ccnc(F)c2)(Cc2ccnc(F)c2)c2ccccc21,train,5,0,1,383147 +pos,POS-C039725,O=C1c2ccccc2C(O)(c2ccccc2)N1c1ccc(I)cc1,train,5,0,1,274111 +pos,POS-C039727,O=C1c2ccccc2S(=O)(=O)N1CCCCN1CCN(c2ncccn2)CC1,train,5,0,1,263056 +pos,POS-C039728,O=C1c2cccnc2OC[C@@H]2CCCN12,train,5,0,1,13082 +pos,POS-C039729,O=C1c2ncccc2-c2cccnc21,train,5,0,1,504834 +pos,POS-C039732,O=C[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO,train,5,0,1,33681 +pos,POS-C039733,O=C[C@H](O)[C@@H](O)[C@H](O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO,train,13,0,1,407857 +pos,POS-C039735,O=Cc1cc2cc3c4c(c2oc1=O)CCCN4CCC3,train,6,0,1,125108 +pos,POS-C039736,O=Cc1ccc(COCc2ccc(C=O)o2)o1,train,5,0,1,22095 +pos,POS-C039738,O=Cc1cn(Cc2ccc(Cl)cc2)c2ccccc12,train,18,0,1,117225 +pos,POS-C039739,O=Cc1nccc2c1[nH]c1ccccc12,train,8,0,1,34819 +pos,POS-C039740,O=Nc1c(-c2c(O)[nH]c3cc(Br)ccc23)[nH]c2ccccc12,train,5,0,1,115701 +pos,POS-C039742,O=Nc1c(-c2c(O)[nH]c3ccc(I)cc23)[nH]c2ccccc12,train,5,0,1,116027 +pos,POS-C039743,O=Nc1c(-c2c(O)[nH]c3ccccc23)[nH]c2ccccc12,train,5,0,1,116638 +pos,POS-C039745,O=P(O)(O)OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F,train,16,0,1,39769 +pos,POS-C039748,O=S(=O)(C1CC1)N1CCC(Oc2ccncc2Cl)CC1,train,5,0,1,46574 +pos,POS-C039749,O=S(=O)(C1CC1)N1CCC(c2ccc3cccnc3n2)CC1,train,13,0,1,137951 +pos,POS-C039751,O=S(=O)(C1CC1)N1CCCN(Cc2csc(-c3ccccc3)n2)CC1,train,8,0,1,227948 +pos,POS-C039753,O=S(=O)(C1CC1)N1CCCN(Cc2nnc(C(F)(F)F)o2)CC1,train,8,0,1,30222 +pos,POS-C039754,O=S(=O)(C1CC1)N1CCCN(c2ncc(Cl)cn2)CC1,train,8,0,1,30109 +pos,POS-C039756,O=S(=O)(C1CC1)N1CCN(CCOc2ccccc2)CC1,train,8,0,1,110445 +pos,POS-C039757,O=S(=O)(C1CC1)N1CCN(Cc2ccc(Cl)cc2)CC1,train,8,0,1,72958 +pos,POS-C039758,O=S(=O)(C1CC1)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1,train,8,0,1,102290 +pos,POS-C039759,O=S(=O)(C1CC1)N1CCN(c2nc3cc(Cl)ccc3o2)CC1,train,5,0,1,65308 +pos,POS-C039761,O=S(=O)(C1CC1)N1CCN(c2ncc(Br)cn2)CC1,train,1,0,1,16168 +pos,POS-C039764,O=S(=O)(C1CC1)N1CCN(c2ncnc3sccc23)CC1,train,7,0,1,46022 +pos,POS-C039765,O=S(=O)(C1CCCCC1)N1CCC(N2CCOCC2)CC1,train,8,0,1,515395 +pos,POS-C039766,O=S(=O)(C1CCN(c2nccc(CO)n2)CC1)N1CCCC1,train,5,0,1,78313 +pos,POS-C039767,O=S(=O)(CC1CC(c2ccccc2)=NN1c1ccccc1)N1CCOCC1,train,5,0,1,289818 +pos,POS-C039768,O=S(=O)(CC1CC2(CC2)C1)NCc1ccccc1-n1ccnc1,train,8,0,1,525479 +pos,POS-C039769,O=S(=O)(CC1CSc2ncnc3ncn1c23)c1ccc2ccccc2c1,train,8,0,1,471919 +pos,POS-C039770,O=S(=O)(CCC(F)(F)F)NCc1cncc(-c2ccco2)c1,train,5,0,1,39863 +pos,POS-C039771,O=S(=O)(CCC1CC1)N1CCCC1c1ncc(-c2ccccc2)[nH]1,train,7,0,1,227772 +pos,POS-C039774,O=S(=O)(CCCCl)NC1CC(Cn2cccn2)C1,train,5,0,1,18390 +pos,POS-C039775,O=S(=O)(CCCN1CCOCC1)N[C@H]1CCCc2ccc(F)cc21,train,8,0,1,526534 +pos,POS-C039776,O=S(=O)(CCCOc1ccc(F)cc1)N1CCN(c2ccccc2)CC1,train,8,0,1,261527 +pos,POS-C039777,O=S(=O)(CCCOc1ccc2c(c1)OCO2)NCC1CCCCC1,train,5,0,1,195310 +pos,POS-C039779,O=S(=O)(CCOc1ccccc1)Nc1cnn(CC2CCCCO2)c1,train,8,0,1,190583 +pos,POS-C039780,O=S(=O)(CCOc1ccccc1)c1nc2ccccc2[nH]1,train,8,0,1,88016 +pos,POS-C039781,O=S(=O)(CCc1ccccc1)N1CCC2CN(c3ccc(C(F)(F)F)cn3)CC21,train,5,0,1,286330 +pos,POS-C039783,O=S(=O)(CCc1ccccc1)NC1CN(C2CCOCC2)C1,train,8,0,1,464445 +pos,POS-C039785,O=S(=O)(CCc1ccccc1)NCC(c1ccc2c(c1)OCO2)N1CCCC1,train,8,0,1,488156 +pos,POS-C039786,O=S(=O)(CCc1ccccc1)NCC(c1ccc2c(c1)OCO2)N1CCOCC1,train,8,0,1,321826 +pos,POS-C039792,O=S(=O)(Cc1cc(F)ccc1F)Nc1cnn(CC2CCCCO2)c1,train,8,0,1,518685 +pos,POS-C039794,O=S(=O)(Cc1ccc(Br)cc1)Nc1cccc2cccnc12,train,5,0,1,118294 +pos,POS-C039795,O=S(=O)(Cc1ccc(C(F)(F)F)cc1)NCC1CCN(S(=O)(=O)C2CC2)CC1,train,5,0,1,189552 +pos,POS-C039796,O=S(=O)(Cc1ccc(C(F)F)cc1)NCC1(c2ccccn2)CC1,train,8,0,1,170514 +pos,POS-C039797,O=S(=O)(Cc1ccc(F)cc1)N1CCCC(Oc2ncc(Br)cn2)C1,train,5,0,1,517044 +pos,POS-C039798,O=S(=O)(Cc1ccc(F)cc1)Nc1cccnc1,train,8,0,1,449122 +pos,POS-C039800,O=S(=O)(Cc1cccc(F)c1)N1CCC(Oc2cccnn2)C1,train,8,0,1,92995 +pos,POS-C039801,O=S(=O)(Cc1ccccc1)N1CCC(N(c2cc(C(F)(F)F)ncn2)C2CC2)CC1,train,8,0,1,288914 +pos,POS-C039802,O=S(=O)(Cc1ccccc1)N1CCC(n2ccnn2)CC1,train,5,0,1,72239 +pos,POS-C039803,O=S(=O)(Cc1ccccc1)N1CCN(CC(O)C2CC2)CC1,train,8,0,1,464429 +pos,POS-C039805,O=S(=O)(Cc1ccccc1)N1CCN(Cc2nnnn2-c2cccc(F)c2)CC1,train,8,0,1,255522 +pos,POS-C039806,O=S(=O)(Cc1ccccc1)NCC1CCCN1c1nccs1,train,5,0,1,514196 +pos,POS-C039807,O=S(=O)(Cc1ccccc1)Nc1cnc(N2CCCC2)nc1,train,8,0,1,100370 +pos,POS-C039808,O=S(=O)(Cc1ccccc1Cl)N1CCN(Cc2ccc3c(c2)OCO3)CC1,train,8,0,1,254893 +pos,POS-C039809,O=S(=O)(Cc1ccccc1Cl)NCC1(N2CCSCC2)CCOCC1,train,8,0,1,194053 +pos,POS-C039810,O=S(=O)(Cc1ccccc1F)NC[C@H]1CC[C@@H](c2ncn[nH]2)O1,train,8,0,1,68569 +pos,POS-C039811,O=S(=O)(Cc1cnn(CCF)c1)c1ccccc1Br,train,5,0,1,23342 +pos,POS-C039816,O=S(=O)(N1CCCC1)N1CCN(c2ncnc(-c3ccccc3)c2F)CC1,train,6,0,1,224162 +pos,POS-C039817,O=S(=O)(N1CCCC1)N1CCc2cccnc21,train,8,0,1,16355 +pos,POS-C039818,O=S(=O)(N1CCCCC1)N1CCN(c2ccccn2)CC1,train,8,0,1,78171 +pos,POS-C039819,O=S(=O)(N1CCCCCC1)N1CCC(COc2ccc(-c3ccccc3)nn2)C1,train,8,0,1,324350 +pos,POS-C039820,O=S(=O)(N1CCCCCC1)N1CCC(COc2ccc3nnc(C(F)(F)F)n3n2)C1,train,8,0,1,189588 +pos,POS-C039822,O=S(=O)(N1CCCCCC1)N1CCCN(S(=O)(=O)N2CCCCCC2)CC1,train,5,0,1,197969 +pos,POS-C039824,O=S(=O)(N1CCOCC1)N1CCC(COc2ccc(-c3cccc(F)c3)nn2)C1,train,5,0,1,261620 +pos,POS-C039825,O=S(=O)(N1CCOCC1)N1CCC(COc2ccc(C3CC3)nn2)C1,train,8,0,1,152984 +pos,POS-C039826,O=S(=O)(NC1(c2nc(-c3cccnc3)no2)CCCCC1)c1cccs1,train,8,0,1,172679 +pos,POS-C039829,O=S(=O)(NC1CCCN(CC2COCCO2)C1)C1CC1,train,16,0,1,53683 +pos,POS-C039830,O=S(=O)(NC1CCCN(Cc2c(F)cccc2Cl)C1)C1CC1,train,8,0,1,514292 +pos,POS-C039831,O=S(=O)(NC1CCCN(Cc2nnc3n2CCC3)C1)C1CC1,train,8,0,1,78800 +pos,POS-C039832,O=S(=O)(NC1CCCN(c2ccncc2Cl)C1)C1CC1,train,7,0,1,48321 +pos,POS-C039833,O=S(=O)(NC1CCCN(c2ncc(F)cn2)C1)C1CC1,train,8,0,1,30235 +pos,POS-C039834,O=S(=O)(NC1CCN(CC2CCOCC2)CC1)C1CC1,train,8,0,1,511853 +pos,POS-C039835,O=S(=O)(NC1CCN(c2ccccn2)C1)c1cccc(Cl)c1,train,8,0,1,457130 +pos,POS-C039836,O=S(=O)(NC1CCN(c2nccn3nccc23)CC1)C1CC1,train,8,0,1,74059 +pos,POS-C039840,O=S(=O)(NC1CN(C2CCOCC2)C1)c1cccc(C(F)(F)F)c1,train,8,0,1,102316 +pos,POS-C039841,O=S(=O)(NC1CN(C2CCOCC2)C1)c1ccccc1Cl,train,8,0,1,510717 +pos,POS-C039842,O=S(=O)(NC1CN(c2ccccn2)C1)c1cc(F)cc(F)c1,train,8,0,1,59200 +pos,POS-C039843,O=S(=O)(NCC(O)c1ccc(-n2cccn2)cc1)C1CC1,train,5,0,1,69228 +pos,POS-C039844,O=S(=O)(NCC(c1ccccc1)S(=O)(=O)c1cccs1)c1cccs1,train,3,0,1,125279 +pos,POS-C039848,O=S(=O)(NCC1(N2CCOCC2)CCC1)c1ccccc1Cl,train,8,0,1,514575 +pos,POS-C039849,O=S(=O)(NCC1(N2CCOCC2)CCC1)c1cccs1,train,8,0,1,51156 +pos,POS-C039850,O=S(=O)(NCC1(N2CCOCC2)CCSCC1)C1CC1,train,8,0,1,53613 +pos,POS-C039851,O=S(=O)(NCC1(N2CCSCC2)CCOCC1)c1ccccc1OC(F)(F)F,train,8,0,1,189557 +pos,POS-C039852,O=S(=O)(NCC1(c2ccsc2)CCCC1)c1cccnc1,train,8,0,1,99189 +pos,POS-C039854,O=S(=O)(NCC1CC1)c1ccc2ncccc2c1,train,8,0,1,42105 +pos,POS-C039855,O=S(=O)(NCC1CCCN(c2nccs2)C1)c1cccc(-c2ccc(Cl)cc2)c1,train,6,0,1,312317 +pos,POS-C039857,O=S(=O)(NCC1CCN(C2CCCC2)CC1)c1ccccc1,train,8,0,1,195589 +pos,POS-C039858,O=S(=O)(NCCCCCNS(=O)(=O)c1ccc(Cl)nc1)c1ccc(Cl)nc1,train,5,0,1,98165 +pos,POS-C039859,O=S(=O)(NCCCN1CCOCC1)c1ccccc1F,train,8,0,1,50021 +pos,POS-C039861,O=S(=O)(NCCN1CCC(c2cccs2)CC1)c1ccc(C(F)(F)F)cc1,train,8,0,1,220360 +pos,POS-C039862,O=S(=O)(NCCN1CCN(c2ccc(Cl)cc2)CC1)c1cccs1,train,8,0,1,463121 +pos,POS-C039863,O=S(=O)(NCCN1CCN(c2ccc(F)cc2)CC1)C1CC1,train,8,0,1,109950 +pos,POS-C039865,O=S(=O)(NCCN1CCOCC1)c1ccc2ccccc2c1,train,8,0,1,142642 +pos,POS-C039866,O=S(=O)(NCCOc1ccc(-c2ccc(F)cc2)nn1)c1ccccc1C(F)(F)F,train,8,0,1,240073 +pos,POS-C039868,O=S(=O)(NCCc1csc(-c2ccc(F)cc2)n1)c1cccc(Cl)c1,train,8,0,1,158666 +pos,POS-C039871,O=S(=O)(NC[C@H]1CC[C@@H](c2ncn[nH]2)O1)c1ccc(F)cc1F,train,7,0,1,41457 +pos,POS-C039873,O=S(=O)(NCc1ccc(-c2ccoc2)nc1)c1ccccc1Cl,train,8,0,1,118594 +pos,POS-C039877,O=S(=O)(NCc1cccnc1)c1ccc2cccc3c2c1CC3,train,8,0,1,203986 +pos,POS-C039879,O=S(=O)(NCc1cccnc1Oc1ccccc1)C1CC1,train,8,0,1,93468 +pos,POS-C039881,O=S(=O)(NCc1ccco1)c1ccc(Cl)c(-c2nnc(-c3ccccc3)o2)c1,train,8,0,1,532414 +pos,POS-C039882,O=S(=O)(NCc1ccnc(-c2ccsc2)c1)c1ccccc1C(F)(F)F,train,8,0,1,157750 +pos,POS-C039885,O=S(=O)(NCc1cn(-c2ccc(O)cc2)nn1)C1CC1,train,5,0,1,450134 +pos,POS-C039886,O=S(=O)(NCc1cncc(-c2ccco2)c1)c1ccccc1Cl,train,4,0,1,118589 +pos,POS-C039887,O=S(=O)(NCc1nccnc1-c1ccco1)c1ccccc1Cl,train,8,0,1,83295 +pos,POS-C039889,O=S(=O)(NNc1ccc(Cl)nn1)c1ccc(Cl)cc1,train,5,0,1,7593 +pos,POS-C039890,O=S(=O)(NNc1cccc(Cl)n1)c1ccc(Br)cc1,train,5,0,1,20349 +pos,POS-C039891,O=S(=O)(N[C@@H]1CC(Cn2cccn2)C[C@H]1O)c1cccc(C2CC2)c1,train,8,0,1,228578 +pos,POS-C039893,O=S(=O)(N[C@H]1CCC[C@@H](N2c3ccccc3CCc3ccccc32)[C@@H]1O)c1ccc(OC(F)(F)F)cc1,train,8,0,1,391974 +pos,POS-C039894,O=S(=O)(N[C@H]1CCC[C@@H](N2c3ccccc3Oc3ccccc32)[C@@H]1O)c1ccc(OC(F)(F)F)cc1,train,5,0,1,550253 +pos,POS-C039895,O=S(=O)(Nc1cc(-c2cccnc2)[nH]n1)c1cccc(-c2ccccc2)c1,train,8,0,1,275751 +pos,POS-C039897,O=S(=O)(Nc1ccc(-c2ccccc2)cc1)c1cccc2cccnc12,train,8,0,1,303673 +pos,POS-C039901,O=S(=O)(Nc1ccc(Cn2cncn2)cc1)c1cc(F)cc(F)c1,train,5,0,1,512151 +pos,POS-C039902,O=S(=O)(Nc1ccc(Cn2cncn2)cc1)c1ccc2c(c1)CCCC2,train,5,0,1,254098 +pos,POS-C039904,O=S(=O)(Nc1ccc(N2CCCC2)nc1)c1cccc2c1OCO2,train,8,0,1,131359 +pos,POS-C039905,O=S(=O)(Nc1ccc(OCc2ccncc2)cc1)c1cnn(-c2ccccc2)c1,train,8,0,1,485885 +pos,POS-C039906,O=S(=O)(Nc1ccc2c(c1)OCCO2)c1ccc(-c2nnc(C3CCC3)o2)o1,train,5,0,1,207738 +pos,POS-C039907,O=S(=O)(Nc1cccc(F)c1)c1ccc2ncccc2c1,train,5,0,1,82565 +pos,POS-C039908,O=S(=O)(Nc1cccc2c1OCCC2)c1ccc2c(c1)CCCO2,train,5,0,1,474009 +pos,POS-C039909,O=S(=O)(Nc1cccc2cccnc12)N1CCNCC1,train,5,0,1,46012 +pos,POS-C039910,O=S(=O)(Nc1cccc2cccnc12)c1ccc(Cl)c(Cl)c1,train,8,0,1,80932 +pos,POS-C039912,O=S(=O)(Nc1cccc2cn[nH]c12)c1ccnn1CC1CCC1,train,5,0,1,458436 +pos,POS-C039914,O=S(=O)(Nc1ccccc1-c1csc(-c2ccccc2F)n1)c1cccnc1,train,8,0,1,537058 +pos,POS-C039915,O=S(=O)(Nc1ccccc1Cc1nc(-c2cccnc2)no1)c1ccc2c(c1)CCCC2,train,8,0,1,363981 +pos,POS-C039916,O=S(=O)(Nc1ccccn1)c1ccc(-n2cccn2)cc1,train,8,0,1,509190 +pos,POS-C039917,O=S(=O)(Nc1cccn2cnnc12)c1ccc2c(c1)CCC2,train,8,0,1,88395 +pos,POS-C039918,O=S(=O)(Nc1cccn2ncnc12)c1ccc(Cl)cc1,train,8,0,1,506552 +pos,POS-C039919,O=S(=O)(Nc1cccn2ncnc12)c1ccccc1Cl,train,8,0,1,506560 +pos,POS-C039920,O=S(=O)(Nc1cccnc1)c1ccc(Cl)c2ccccc12,train,8,0,1,82288 +pos,POS-C039921,O=S(=O)(Nc1cnc(C2CC2)nc1)c1ccoc1,train,8,0,1,11817 +pos,POS-C039922,O=S(=O)(Nc1cnc(C2CC2)nc1)c1ccsc1,train,8,0,1,11796 +pos,POS-C039924,O=S(=O)(Nc1cnc(CC2CC2)nc1)c1ccc2c(c1)COC2,train,5,0,1,131016 +pos,POS-C039925,O=S(=O)(Nc1cnc(N2CCCC2)nc1)c1ccccc1Cl,train,5,0,1,63187 +pos,POS-C039926,O=S(=O)(Nc1cnc2c(c1)CCC2)c1cccc2c1OCO2,train,8,0,1,88073 +pos,POS-C039929,O=S(=O)(Nc1cnn(CC2CCCCO2)c1)c1ccc(OC(F)(F)F)cc1,train,8,0,1,134062 +pos,POS-C039931,O=S(=O)(Nc1cnn(CC2CCCO2)c1)c1cccc(Br)c1,train,5,0,1,65086 +pos,POS-C039933,O=S(=O)(Nc1cnn(CC2CCOCC2)c1)c1cccc2ccccc12,train,8,0,1,256511 +pos,POS-C039934,O=S(=O)(Nc1cnn2c1CCCC2)c1ccc(CC(F)(F)F)cc1,train,8,0,1,92605 +pos,POS-C039935,O=S(=O)(Nc1nc2c(s1)CCCC2)c1ccc(F)cc1,train,8,0,1,40150 +pos,POS-C039936,O=S(=O)(Nc1nc2cc(Cl)c(Cl)cc2[nH]1)c1ccccc1,train,10,0,1,54571 +pos,POS-C039941,O=S(=O)(O)CCN1CCOCC1,train,10,0,1,557442 +pos,POS-C039942,O=S(=O)(O)CCNC(CO)(CO)CO,train,5,0,1,429372 +pos,POS-C039943,O=S(=O)(O)Oc1ccc(C(c2ccc(OS(=O)(=O)O)cc2)c2ccccn2)cc1,train,5,0,1,202790 +pos,POS-C039944,O=S(=O)(O)c1ccc(N=C2C=CC(=C(c3ccc(Nc4ccc(S(=O)(=O)O)cc4)cc3)c3ccc(Nc4ccc(S(=O)(=O)O)cc4)cc3)C=C2)cc1,train,1,0,1,417095 +pos,POS-C039945,O=S(=O)(O)c1ccc2cc(N=Nc3cc(S(=O)(=O)O)c4cccnc4c3O)ccc2c1,train,6,0,1,477594 +pos,POS-C039946,O=S(=O)(O)c1ccc2nc(-c3ccccc3)[nH]c2c1,train,11,0,1,36192 +pos,POS-C039948,O=S(=O)(c1cc(-c2noc(C3CCCC3)n2)cs1)N1CCN(c2ccccn2)CC1,train,5,0,1,290769 +pos,POS-C039949,O=S(=O)(c1cc(Cl)ccc1F)N1CCCC(c2ncc[nH]2)C1,train,8,0,1,62875 +pos,POS-C039951,O=S(=O)(c1cc(F)cc(F)c1)N1CC(Oc2ccncc2)C1,train,8,0,1,57561 +pos,POS-C039953,O=S(=O)(c1ccc(-c2ccc(Cl)c(Cl)c2)cc1)N1C2CCC1c1cncnc1C2,train,5,0,1,303885 +pos,POS-C039954,O=S(=O)(c1ccc(-c2ccc(Cl)cc2)cc1)N1CCN(c2ccccc2F)CC1,train,5,0,1,331047 +pos,POS-C039955,O=S(=O)(c1ccc(-c2cnc(C3CCCC3)o2)s1)N1CCN(c2ccccn2)CC1,train,8,0,1,318552 +pos,POS-C039959,O=S(=O)(c1ccc(C(F)(F)F)cc1)N1Cc2cccnc2C1,train,8,0,1,56384 +pos,POS-C039960,O=S(=O)(c1ccc(C2CCCCC2)cc1)N(CCO)CCO,train,5,0,1,521348 +pos,POS-C039961,O=S(=O)(c1ccc(Cl)c2ccccc12)N1CCCCC1,train,5,0,1,92389 +pos,POS-C039962,O=S(=O)(c1ccc(Cl)cc1)N1CCN(c2ccc(N3CCOCC3)nn2)CC1,train,5,0,1,223489 +pos,POS-C039963,O=S(=O)(c1ccc(Cl)cc1)N1CCN(c2ccnc3cc(Cl)ccc23)CC1,train,6,0,1,242477 +pos,POS-C039964,O=S(=O)(c1ccc(F)cc1)N(CCO)CC(O)Cn1c2ccccc2c2ccccc21,train,8,0,1,352086 +pos,POS-C039965,O=S(=O)(c1ccc(N2CCC(N3CCCC3)C2)cc1)C(F)(F)F,train,8,0,1,102269 +pos,POS-C039966,O=S(=O)(c1ccc(NC2CCCC2)cc1)N1CCOCC1,train,5,0,1,110343 +pos,POS-C039967,O=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CCC(n2cc(-c3ccccc3)nn2)C1,train,8,0,1,243197 +pos,POS-C039968,O=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CCn2nc3c(c2C1)CCC3,train,7,0,1,126198 +pos,POS-C039970,O=S(=O)(c1ccc2c(c1)CCCC2)N1CC(N2CCCC2)C1,train,16,0,2,192357 +pos,POS-C039973,O=S(=O)(c1ccc2c(c1)CCCO2)N1CCOCC1CC(F)F,train,5,0,1,102224 +pos,POS-C039974,O=S(=O)(c1ccc2c(c1)CCO2)N1CC(N2CCCC2)C1,train,8,0,1,459559 +pos,POS-C039975,O=S(=O)(c1ccc2c(c1)CCO2)N1CC(n2nccn2)C1,train,5,0,1,451553 +pos,POS-C039976,O=S(=O)(c1ccc2c(c1)CCO2)N1CCC(COc2ccncc2Cl)CC1,train,5,0,1,254888 +pos,POS-C039977,O=S(=O)(c1ccc2c(c1)CCO2)N1CCC2CN(c3ccc(C(F)(F)F)cn3)CC21,train,8,0,1,281775 +pos,POS-C039981,O=S(=O)(c1ccc2c(c1)OCCCO2)N1CCSC(c2ccc3c(c2)OCO3)CC1,train,5,0,1,316727 +pos,POS-C039982,O=S(=O)(c1ccc2c(c1)OCCO2)N1CC(n2ccnn2)C1,train,5,0,1,507481 +pos,POS-C039983,O=S(=O)(c1ccc2c(c1)OCCO2)N1CCC(COc2ccc(F)cn2)C1,train,5,0,1,213228 +pos,POS-C039984,O=S(=O)(c1ccc2c(c1)OCCO2)N1CCSC(c2cccs2)CC1,train,5,0,1,178130 +pos,POS-C039985,O=S(=O)(c1ccc2c(c1)OCCO2)n1cnc2ccccc21,train,5,0,1,84182 +pos,POS-C039986,O=S(=O)(c1ccc2ccccc2n1)N1CCCC1,train,8,0,1,42113 +pos,POS-C039987,O=S(=O)(c1ccc2nncn2c1)N(Cc1cc(F)cc(F)c1)c1cc(F)cc(F)c1,train,5,0,1,238737 +pos,POS-C039988,O=S(=O)(c1ccc2nncn2c1)N(Cc1ccccc1)c1cccc(F)c1,train,8,0,1,532608 +pos,POS-C039989,O=S(=O)(c1cccc(-c2ccccc2)c1)N1C2C=CCC1CC2,train,5,0,1,250580 +pos,POS-C039990,O=S(=O)(c1cccc(-c2ccccc2)c1)N1CCCn2ncnc21,train,8,0,1,522704 +pos,POS-C039993,O=S(=O)(c1cccc(C(F)F)c1)N1CCN(c2ncn[nH]2)CC1,train,8,0,1,507517 +pos,POS-C039995,O=S(=O)(c1cccc(Cl)c1)N1CCCN(C2CCOC2)CC1,train,8,0,1,514588 +pos,POS-C039996,O=S(=O)(c1cccc(Cl)c1)N1CCN(c2ccc(-c3noc(C4CC4)n3)cn2)CC1,train,8,0,1,482360 +pos,POS-C039997,O=S(=O)(c1cccc(Cl)c1)N1CCN(c2cnn3c(C4CC4)nnc3c2)CC1,train,6,0,1,212734 +pos,POS-C039998,O=S(=O)(c1cccc(F)c1)N1CCN(CC(O)C2CC2)CC1,train,8,0,1,108069 +pos,POS-C039999,O=S(=O)(c1cccc(F)c1)N1CCn2cccc2C1c1ccccc1F,train,5,0,1,532733 +pos,POS-C040002,O=S(=O)(c1cccc2c(I)cccc12)N1CCCNCC1,train,8,0,1,95988 +pos,POS-C040004,O=S(=O)(c1cccc2cccnc12)N1CCC(COc2ccc3nccn3n2)CC1,train,5,0,1,311700 +pos,POS-C040005,O=S(=O)(c1cccc2cccnc12)N1CCC(n2ccnn2)C1,train,8,0,1,91338 +pos,POS-C040007,O=S(=O)(c1cccc2cnccc12)N1CCNCC1,train,8,0,1,43515 +pos,POS-C040010,O=S(=O)(c1ccccc1)C1CCN(S(=O)(=O)C2CC2)C1,train,5,0,1,508214 +pos,POS-C040012,O=S(=O)(c1ccccc1)C1CCN(c2ncc(Cl)cn2)CC1,train,8,0,1,457161 +pos,POS-C040014,O=S(=O)(c1ccccc1)N1CC2CN(Cc3cc(C4CC4)on3)CC2C1,train,8,0,1,262368 +pos,POS-C040015,O=S(=O)(c1ccccc1)N1CCC(Oc2cc(C(F)(F)F)ccn2)C1,train,8,0,1,123166 +pos,POS-C040016,O=S(=O)(c1ccccc1)N1CCCN(c2ccc3nnc(-c4cccnc4)n3n2)CC1,train,6,0,1,311848 +pos,POS-C040017,O=S(=O)(c1ccccc1)N1CCCSCC1CN1CCCC1,train,8,0,1,152405 +pos,POS-C040021,O=S(=O)(c1ccccc1)c1nc(-c2ccco2)oc1NCCc1ccccc1,train,5,0,1,305494 +pos,POS-C040022,O=S(=O)(c1ccccc1)c1nc(-c2ccco2)oc1NCc1ccccc1,train,5,0,1,275550 +pos,POS-C040023,O=S(=O)(c1ccccc1)c1nc(-c2cccs2)oc1NCc1ccc2c(c1)OCO2,train,5,0,1,303703 +pos,POS-C040025,O=S(=O)(c1ccccc1)n1c(I)cc2c(Cl)ncnc21,train,5,0,1,34427 +pos,POS-C040026,O=S(=O)(c1ccccc1)n1c(I)cc2cccnc21,train,8,0,1,54915 +pos,POS-C040027,O=S(=O)(c1ccccc1)n1ccc2cc(Br)cnc21,train,5,0,1,54472 +pos,POS-C040029,O=S(=O)(c1ccccc1Cl)N1CC(COc2cccnc2)C1,train,5,0,1,89336 +pos,POS-C040030,O=S(=O)(c1ccccc1Cl)N1CC(n2cnc3ccccc32)C1,train,8,0,1,120014 +pos,POS-C040031,O=S(=O)(c1ccccc1Cl)N1CCC(COc2ccc3nnc(C4CC4)n3n2)C1,train,5,0,1,251363 +pos,POS-C040032,O=S(=O)(c1ccccc1O)N1CCC(CN2CCCC2)CC1,train,8,0,1,464363 +pos,POS-C040033,O=S(=O)(c1ccccc1OC(F)(F)F)N1CC(Cn2ccnc2)C1,train,8,0,1,61014 +pos,POS-C040035,O=S(=O)(c1cccn2cnnc12)N(Cc1ccccc1F)c1ccc(F)c(F)c1,train,8,0,1,477581 +pos,POS-C040036,O=S(=O)(c1cccnc1)N(Cc1ccc(F)cc1)C1CC1,train,8,0,1,456988 +pos,POS-C040038,O=S(=O)(c1cccnc1)N1CCC(COc2ccc(C3CC3)nn2)C1,train,8,0,1,181198 +pos,POS-C040039,O=S(=O)(c1cccnc1)N1CCC(COc2cccc(C(F)(F)F)n2)C1,train,8,0,1,126213 +pos,POS-C040042,O=S(=O)(c1cccs1)N(Cc1ccsc1)Cc1ccccn1,train,8,0,1,87914 +pos,POS-C040043,O=S(=O)(c1cccs1)N1CCC(Oc2ccncc2Cl)C1,train,5,0,1,39598 +pos,POS-C040044,O=S(=O)(c1cccs1)N1CCC(Oc2ncc(F)cn2)C1,train,5,0,1,23720 +pos,POS-C040045,O=S(=O)(c1cccs1)N1CCC(c2cccs2)CC1,train,5,0,1,44069 +pos,POS-C040046,O=S(=O)(c1cccs1)N1CCC(c2cnccn2)C1,train,5,0,1,25543 +pos,POS-C040049,O=S(=O)(c1cccs1)N1CCCNCC1,train,5,0,1,442506 +pos,POS-C040052,O=S(=O)(c1ccn(C2CC2(F)F)n1)N(C1CC1)C1CCNC1,train,8,0,1,48497 +pos,POS-C040053,O=S(=O)(c1ccnc(N2CCCC(F)C2)c1)N1CCCC1,train,8,0,1,75197 +pos,POS-C040054,O=S(=O)(c1ccoc1)N1CCCC2(C=Cc3ccccc3O2)C1,train,5,0,1,169622 +pos,POS-C040057,O=S(=O)(c1cnc2n1CCC2)N(CC(F)(F)F)C1CCCC1,train,8,0,1,48572 +pos,POS-C040059,O=S(=O)(c1cncc(F)c1)N1CCCC1Cc1ccccc1Cl,train,5,0,1,125416 +pos,POS-C040061,O=S(=O)(c1cnn(-c2ccccc2)c1)N1CCOc2ccncc21,train,5,0,1,121574 +pos,POS-C040062,O=S1(=Nc2ccccc2)CCC2(CC1)CN(c1ccccn1)CCO2,train,8,0,1,261893 +pos,POS-C040063,O=S1(=O)CC(O)C(N2CCC(c3nc4ccccc4s3)CC2)C1,train,5,0,1,142735 +pos,POS-C040064,O=S1(=O)CC2N=C(SCCCc3ccccc3)N(Cc3ccccc3Cl)C2C1,train,5,0,1,315025 +pos,POS-C040066,O=S1(=O)CC2N=C(SCc3ccc(Cl)c(Cl)c3)N(c3ccc4c(c3)OCCO4)C2C1,train,5,0,1,277122 +pos,POS-C040067,O=S1(=O)CC2N=C(SCc3cccc4ccccc34)N(c3ccc(Cl)cc3)C2C1,train,8,0,1,329910 +pos,POS-C040068,O=S1(=O)CCC(CN2CC(Cn3cc(Cl)cn3)C2)CC1,train,5,0,1,50891 +pos,POS-C040070,O=S1(=O)CCC(CNc2ncnc3[nH]ncc23)CC1,train,5,0,1,16638 +pos,POS-C040071,O=S1(=O)CCC(NCc2ccc(Cl)c3cccnc23)C1,train,5,0,1,62950 +pos,POS-C040072,O=S1(=O)CCC2(CCCN(c3ccnc4cc(Cl)ccc34)C2)C1,train,6,0,1,174036 +pos,POS-C040073,O=S1(=O)CCC2(CCCN(c3ccncc3Cl)C2)C1,train,5,0,1,46494 +pos,POS-C040074,O=S1(=O)CCN(Cc2cc(NCC3CCOCC3)c3[nH]c(-c4ccccc4)cc3c2)CC1,train,15,0,1,380699 +pos,POS-C040075,O=S1(=O)C[C@H](NCCc2c[nH]c3ccccc23)[C@@H](S(=O)(=O)c2ccc(Cl)cc2)C1,train,5,0,1,284111 +pos,POS-C040076,O=S1(=O)C[C@H](NCCc2c[nH]c3ccccc23)[C@@H](S(=O)(=O)c2ccc(F)cc2)C1,train,5,0,1,284515 +pos,POS-C040078,O=S1(=O)C[C@H](NCCc2c[nH]c3ccccc23)[C@@H](S(=O)(=O)c2cccs2)C1,train,5,0,1,530242 +pos,POS-C040079,O=S1(=O)C[C@H](NCc2ccc3c(c2)OCO3)[C@@H](S(=O)(=O)c2ccccc2)C1,train,7,0,1,474149 +pos,POS-C040080,O=S1(=O)N=C(CN2CCN(CC3CC3)CC2)Nc2ccccc21,train,8,0,1,149220 +pos,POS-C040081,O=S1(=O)N=C(N2CCC(c3ccccn3)C2)c2ccccc21,train,5,0,1,124177 +pos,POS-C040082,O=S1(=O)N=C(Nc2nc3c(s2)CCCC3)c2ccccc21,train,6,0,1,59572 +pos,POS-C040083,O=S1(=O)N=C(Nc2nnc(SCc3ccccc3Cl)s2)c2ccccc21,train,8,0,1,116395 +pos,POS-C040084,O=S1(=O)N=C(SCc2ccc(F)cc2)Nc2ccccc21,train,4,0,1,56505 +pos,POS-C040085,O=S1(=O)N[C@H]2CCCN2c2ccccc21,train,5,0,1,2679 +pos,POS-C040087,O=S1(=O)c2ccccc2NC(c2cccc(OC3CSC3)c2)N1Cc1ccccc1,train,5,0,1,351012 +pos,POS-C040089,O=[N+]([O-])OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@@H]1O,train,5,0,1,107367 +pos,POS-C040091,O=[N+]([O-])c1ccc(CNc2nc(NCc3cccc(C(F)(F)F)c3)nc3nc[nH]c23)cc1,train,8,0,1,481393 +pos,POS-C040093,O=[N+]([O-])c1ccc(CSc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1,train,7,0,1,169202 +pos,POS-C040094,O=[N+]([O-])c1ccc(Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1,train,5,0,1,185150 +pos,POS-C040095,O=[N+]([O-])c1ccc(O)c2ncccc12,train,16,0,1,559511 +pos,POS-C040096,O=[N+]([O-])c1ccc(Oc2ccc3c(c2)CCC(c2ccccc2)O3)nc1,train,5,0,1,275495 +pos,POS-C040098,O=[N+]([O-])c1ccc(Sc2cccc[n+]2[O-])c2nonc12,train,5,0,1,19531 +pos,POS-C040099,O=[N+]([O-])c1ccc2c(c1)nc(-c1ccccc1)c1cc([N+](=O)[O-])ccc12,train,5,0,1,238579 +pos,POS-C040101,O=[N+]([O-])c1ccc2nc(COCc3nc4ccc([N+](=O)[O-])cc4[nH]3)[nH]c2c1,train,13,0,1,460888 +pos,POS-C040102,O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCCNCC1,train,8,0,1,448225 +pos,POS-C040104,O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(OC(F)(F)F)cc1)C2,train,16,0,1,57680 +pos,POS-C040105,O=[N+]([O-])c1cncn1CCN1CCOCC1,train,10,0,1,502506 +pos,POS-C040106,O=[N+]([O-])c1nccn1CC(O)CN1CCCCC1,train,5,0,1,18556 +pos,POS-C040107,O=c1[nH][nH]c2cc(F)ccc12,train,5,0,1,432482 +pos,POS-C040109,O=c1[nH]c(-c2ccnc(-n3cccn3)c2)nc2cc(-c3ccc(F)cc3)sc12,train,5,0,1,273518 +pos,POS-C040110,O=c1[nH]c(-c2ncccn2)nc2cc(-c3ccc(Cl)cc3Cl)sc12,train,5,0,1,521445 +pos,POS-C040111,O=c1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1,train,5,0,1,2916 +pos,POS-C040112,O=c1[nH]c(=S)[nH]c2nc(-c3ccccc3)c(-c3ccccc3)nc12,train,5,0,1,471823 +pos,POS-C040114,O=c1[nH]c(C2CC2)nc2c1CN(c1ccc(C(F)(F)F)cn1)C2,train,5,0,1,85776 +pos,POS-C040116,O=c1[nH]c(CN2CCOCC2)nc2sc3c(c12)CCCC3,train,8,0,1,103004 +pos,POS-C040117,O=c1[nH]c(CS(=O)(=O)c2ccc(Cl)cc2)nc2sc3c(c12)CCN(Cc1ccccc1)C3,train,8,0,1,348851 +pos,POS-C040118,O=c1[nH]c(CSC2CCC(O)CC2)nc2cc(OCC3CC3)cc(F)c12,train,5,0,1,261522 +pos,POS-C040119,O=c1[nH]c(Cc2ccc(Cl)cc2)nc2sc3c(c12)CCC3,train,5,0,1,118654 +pos,POS-C040120,O=c1[nH]c(Cc2cccc3c2OCO3)nc2cc(Cl)ccc12,train,5,0,1,116342 +pos,POS-C040121,O=c1[nH]c(Cc2ccccc2)nc2scc(-c3ccccc3)c12,train,8,0,1,532514 +pos,POS-C040122,O=c1[nH]c(Cc2ccccn2)nc2c1cnn2C1CCOCC1,train,5,0,1,131715 +pos,POS-C040124,O=c1[nH]c(N2CCC3(CCCOC3)C2)nc2[nH]ncc12,train,7,0,1,47410 +pos,POS-C040126,O=c1[nH]c(NC2CCCCC2)nc2sc3c(c12)CCCC3,train,5,0,1,146161 +pos,POS-C040127,O=c1[nH]c(NC2CCCCC2)nc2scc(-c3ccccc3)c12,train,13,0,2,214110 +pos,POS-C040128,O=c1[nH]c(SCCOc2ccc(Cl)cc2)nc(O)c1Cc1ccccc1,train,5,0,1,242863 +pos,POS-C040129,O=c1[nH]c(SCc2ccccc2)nc2sc3c(c12)CCCC3,train,5,0,1,164997 +pos,POS-C040130,O=c1[nH]c2c(c3ccccc13)Cc1cc(S(=O)(=O)NCCCN3CCOCC3)ccc1-2,train,5,0,1,547185 +pos,POS-C040131,O=c1[nH]c2c(cnn2-c2ccccc2)c(O)c1-c1ccccc1,train,5,0,1,199216 +pos,POS-C040132,O=c1[nH]c2cc(C(F)(F)F)c(N3CCOCC3)cc2n(CP(=O)(O)O)c1=O,train,16,0,1,63417 +pos,POS-C040133,O=c1[nH]c2ccc(Br)cc2cc1Cc1ccccc1,train,5,0,1,116826 +pos,POS-C040135,O=c1[nH]c2ccc(S(=O)(=O)N3CCN(c4ccccc4OC(F)F)CC3)cc2[nH]1,train,5,0,1,209323 +pos,POS-C040136,O=c1[nH]c2ccc(S(=O)(=O)N3CCN(c4cccnn4)CC3)cc2[nH]1,train,8,0,1,513415 +pos,POS-C040137,O=c1[nH]c2ccc(S(=O)(=O)N3Cc4cnn(-c5ccccc5)c4C3)cc2[nH]1,train,5,0,1,202472 +pos,POS-C040138,O=c1[nH]c2ccc(S(=O)(=O)NCc3nc(C4CCCO4)n[nH]3)cc2[nH]1,train,5,0,1,67562 +pos,POS-C040139,O=c1[nH]c2ccccc2c(-c2cccc(O)c2)c1O,train,8,0,1,82987 +pos,POS-C040141,O=c1[nH]c2ccccc2c(=O)n1CCSC1=NCCS1,train,10,0,1,40317 +pos,POS-C040144,O=c1[nH]c2ccccc2n1C1CCN(CCn2cccn2)CC1,train,8,0,1,184225 +pos,POS-C040146,O=c1[nH]c2ccccc2n1CCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1,train,13,0,1,337123 +pos,POS-C040148,O=c1[nH]c2ccccc2n1CCCSc1ccc(Cl)cc1,train,5,0,1,122618 +pos,POS-C040149,O=c1[nH]c2ccccc2n1CCCSc1cccc2cccnc12,train,5,0,1,243846 +pos,POS-C040150,O=c1[nH]c2ccccc2n1CCN1CCN(c2cccc(C(F)(F)F)c2)CC1,train,24,0,1,284230 +pos,POS-C040151,O=c1[nH]c2cccnc2n1C1CCCN(CC2CC2)C1,train,8,0,1,514478 +pos,POS-C040152,O=c1[nH]c2nc(NCc3ccccc3Cl)ncc2c(=O)n1C1CCCC1,train,8,0,1,208975 +pos,POS-C040154,O=c1[nH]ccc2c(S(=O)(=O)N3CCCNCC3)cccc12,train,26,0,1,69109 +pos,POS-C040156,O=c1[nH]ccc2cc(OC3CCNCC3)ccc12,train,5,0,1,66379 +pos,POS-C040157,O=c1[nH]ccc2nc(-c3ccc(CN4CCC(c5nc(-c6ccccn6)n[nH]5)CC4)cc3)c(-c3ccccc3)cc12,train,5,0,1,554586 +pos,POS-C040159,O=c1[nH]cnc2c(N3CCC(c4ccc(F)c(F)c4)CC3)nccc12,train,8,0,1,203442 +pos,POS-C040160,O=c1[nH]n(CC2COC3(CCCCC3)O2)c(=O)c2ccccc12,train,13,0,1,524686 +pos,POS-C040161,O=c1[nH]n2c(=O)c3c([nH]c2c1Cc1cccc(Br)c1)CCCC3,train,5,0,1,163174 +pos,POS-C040163,O=c1[nH]nc(CC2CCNCC2)n1-c1cccs1,train,5,0,1,29861 +pos,POS-C040165,O=c1[nH]nc(SCc2cccc(F)c2)n2nc(-c3ccc(F)cc3)cc12,train,5,0,1,198352 +pos,POS-C040166,O=c1[nH]nc([C@H]2CCCN(Cc3ccccc3)C2)[nH]1,train,8,0,1,72015 +pos,POS-C040169,O=c1[nH]oc2c1CCNC2,train,5,0,1,430589 +pos,POS-C040170,O=c1c(-c2c(O)cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,train,6,0,1,404894 +pos,POS-C040172,O=c1c(-c2ccc(O)c(O)c2)coc2cc(O)ccc12,train,5,0,1,81741 +pos,POS-C040174,O=c1c(-c2ccc(O)cc2)coc2c(C3OC(CO)C(O)C(OC4OCC(O)C(O)C4O)C3O)c(O)cc(O)c12,train,8,0,1,551335 +pos,POS-C040175,O=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12,train,8,0,1,309484 +pos,POS-C040176,O=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12,train,16,0,1,309892 +pos,POS-C040177,O=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@H](CO[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12,train,8,0,1,551205 +pos,POS-C040178,O=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@H](CO[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12,train,8,0,1,551221 +pos,POS-C040180,O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12,train,5,0,1,81610 +pos,POS-C040181,O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12,train,19,0,1,81403 +pos,POS-C040182,O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,train,8,0,1,309365 +pos,POS-C040183,O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc12,train,8,0,1,309928 +pos,POS-C040184,O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,train,8,0,1,551319 +pos,POS-C040186,O=c1c(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)coc2cc(O)cc(O)c12,train,8,0,1,309388 +pos,POS-C040187,O=c1c(-c2ccc3c(c2)OCO3)coc2cc(O)ccc12,train,8,0,1,460652 +pos,POS-C040189,O=c1c(-c2ccccc2)coc2cc(O)ccc12,train,5,0,1,81316 +pos,POS-C040191,O=c1c(-n2ccnn2)c[nH]n1-c1cc(N2CCOCC2)ncn1,train,5,0,1,42618 +pos,POS-C040193,O=c1c(Br)cc(-c2ccccn2)cn1-c1ccccc1,train,8,0,1,116153 +pos,POS-C040194,O=c1c(C2OCC3(CO2)CC2C=CC3C2)coc2ccccc12,train,10,0,1,247704 +pos,POS-C040195,O=c1c(CCCOCc2ccccc2)c(O)[nH]c2ccccc12,train,16,0,1,250619 +pos,POS-C040196,O=c1c(Cl)c(Cl)cnn1-c1cc(Nc2c(F)cccc2F)ncn1,train,5,0,1,80103 +pos,POS-C040197,O=c1c(Cl)c(N2CCCC2)cnn1-c1ccc(F)cc1F,train,8,0,1,57166 +pos,POS-C040200,O=c1c(Cl)c(NCc2ccccn2)cnn1-c1cccc(Cl)n1,train,8,0,1,82085 +pos,POS-C040202,O=c1c(N2CCN(CCc3ccccc3)CC2)nccn1C1CC1,train,8,0,1,264780 +pos,POS-C040203,O=c1c(N2CCN(c3ccccc3Cl)CC2)nccn1C1CC1,train,8,0,1,468448 +pos,POS-C040204,O=c1c(N=Nc2nccs2)c(-c2ccccc2)[nH]n1-c1nc(-c2ccccc2)cs1,train,8,0,1,302685 +pos,POS-C040205,O=c1c(NCc2ccccc2Cl)nccn1-c1ccc2c(c1)OCCO2,train,8,0,1,240923 +pos,POS-C040207,O=c1c(O)c(-c2c(O)cccc2O)oc2cc(O)cc(O)c12,train,5,0,1,81900 +pos,POS-C040208,O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)ccc12,train,5,0,1,81880 +pos,POS-C040210,O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)ccc12,train,5,0,1,81770 +pos,POS-C040213,O=c1c(O)c(-c2ccc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)oc2cc(O)cc(O)c12,train,5,0,1,309585 +pos,POS-C040214,O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)ccc12,train,5,0,1,81595 +pos,POS-C040215,O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,train,8,0,1,486584 +pos,POS-C040216,O=c1c(O)c(-c2ccc(O)cc2)oc2ccccc12,train,5,0,1,81454 +pos,POS-C040217,O=c1c(O)c(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c2)oc2cc(O)cc(O)c12,train,5,0,1,309580 +pos,POS-C040219,O=c1c(O)c(-c2ccccc2)oc2ccc(O)cc12,train,5,0,1,81519 +pos,POS-C040220,O=c1c(OC2OC(CO)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,train,8,0,1,393934 +pos,POS-C040221,O=c1c(OC2OC(CO)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,train,5,0,1,413043 +pos,POS-C040222,O=c1c(OC2OC(CO)C(O)C(O)C2O[C@H]2OC[C@](O)(CO)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,train,5,0,1,495883 +pos,POS-C040223,O=c1c(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,train,13,0,1,394150 +pos,POS-C040224,O=c1c(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,train,5,0,1,278707 +pos,POS-C040225,O=c1c(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,train,5,0,1,537801 +pos,POS-C040227,O=c1c(O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,train,5,0,1,537814 +pos,POS-C040229,O=c1c(O[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,train,5,0,1,537835 +pos,POS-C040230,O=c1c(O[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,train,8,0,1,377730 +pos,POS-C040232,O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,train,10,0,1,309528 +pos,POS-C040233,O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,train,8,0,1,413058 +pos,POS-C040234,O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12,train,8,0,1,394198 +pos,POS-C040235,O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,train,8,0,1,486361 +pos,POS-C040236,O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,train,8,0,1,394079 +pos,POS-C040237,O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c2)oc2cc(O)cc(O)c12,train,8,0,1,394155 +pos,POS-C040238,O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,train,8,0,1,386625 +pos,POS-C040239,O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,train,5,0,1,394127 +pos,POS-C040240,O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,train,8,0,1,394071 +pos,POS-C040241,O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,train,8,0,1,413028 +pos,POS-C040242,O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc3c(c(O)c12)OCO3,train,5,0,1,398955 +pos,POS-C040243,O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,train,5,0,1,410921 +pos,POS-C040246,O=c1c(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,train,13,0,1,309533 +pos,POS-C040247,O=c1c(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,train,8,0,1,486498 +pos,POS-C040251,O=c1c(O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,train,8,0,1,537806 +pos,POS-C040253,O=c1c(SCc2ccccc2)cc(Cl)nn1-c1ccccc1,train,5,0,1,157465 +pos,POS-C040254,O=c1c2[nH]c3ccc(F)cc3c2ncn1/N=C/c1ccc(Br)cc1,train,3,0,1,155605 +pos,POS-C040257,O=c1c2[nH]c3ccccc3c2nc(SCc2ccccn2)n1-c1ccccc1F,train,8,0,1,328139 +pos,POS-C040258,O=c1c2c(-c3ccc(Cl)cc3)csc2ncn1/N=C/c1c(F)cccc1F,train,5,0,1,238534 +pos,POS-C040259,O=c1c2c(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2oc2c(O)ccc(O)c12,train,5,0,1,247689 +pos,POS-C040260,O=c1c2c([nH]n1-c1ccccn1)CCc1ccccc1-2,train,8,0,1,119289 +pos,POS-C040262,O=c1c2c(c1=O)N(CCP(=O)(O)O)CCCN2,train,5,0,1,441629 +pos,POS-C040264,O=c1c2c(nc3cc[nH]n13)CCN(S(=O)(=O)c1ccc(C(F)(F)F)cc1)C2,train,5,0,1,119073 +pos,POS-C040265,O=c1c2c3c(ccc2cc2n1CCc1cc4c(cc1-2)OCO4)OCO3,train,5,0,1,239048 +pos,POS-C040266,O=c1c2c3c(sc2ncn1Cc1ccc(F)cc1)CCCC3,train,8,0,1,522248 +pos,POS-C040267,O=c1c2c3c(sc2nnn1CCc1ccccc1)CCCC3,train,5,0,1,168584 +pos,POS-C040268,O=c1c2cc(-c3ccccc3)nn2ccn1Cc1ccccc1F,train,5,0,1,239357 +pos,POS-C040269,O=c1c2cc(-c3ccccc3)sc2ncn1N=Cc1ccco1,train,8,0,1,465495 +pos,POS-C040270,O=c1c2cc(-c3cccs3)nn2ccn1CC1CCCOC1,train,5,0,1,517492 +pos,POS-C040271,O=c1c2cc(F)c(F)cc2nc(SCc2nc(Cc3cccc(F)c3)no2)n1C1CC1,train,5,0,1,541184 +pos,POS-C040272,O=c1c2cc(F)c(F)cc2ncn1CC1(O)CCCC1,train,5,0,1,60686 +pos,POS-C040273,O=c1c2cc(O)c(O)cc2oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12,train,5,0,1,247661 +pos,POS-C040276,O=c1c2cc(O)ccc2oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12,train,5,0,1,247633 +pos,POS-C040277,O=c1c2cc(O)ccc2oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12,train,5,0,1,247646 +pos,POS-C040279,O=c1c2cc(O)ccc2oc2cc(O)cc(O)c12,train,5,0,1,54449 +pos,POS-C040280,O=c1c2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12,train,8,0,1,379313 +pos,POS-C040281,O=c1c2ccc(Cl)cc2ncn1CC1(O)CCCOC1,train,5,0,1,63003 +pos,POS-C040282,O=c1c2ccc(F)cc2ncn1CC1CCN(C2CCCC2)CC1,train,8,0,1,535508 +pos,POS-C040283,O=c1c2ccccc2[nH]c(=S)n1Cc1ccccc1Cl,train,5,0,1,82405 +pos,POS-C040284,O=c1c2ccccc2[nH]c2ccccc12,train,8,0,1,55023 +pos,POS-C040285,O=c1c2ccccc2[se]n1-c1ccccc1,train,5,0,1,508756 +pos,POS-C040286,O=c1c2ccccc2c(CNS(=O)(=O)c2cccc(Cl)c2)nn1CCN1CCCC1,train,7,0,1,315158 +pos,POS-C040287,O=c1c2ccccc2n2c(-c3ccc(Br)cc3)nnc2n1Cc1ccccc1,train,5,0,1,327984 +pos,POS-C040289,O=c1c2ccccc2nc(/C=C/c2cccnc2)n1Cc1ccccc1,train,8,0,1,328711 +pos,POS-C040290,O=c1c2ccccc2nc(Cc2ccccc2)n1-c1ccccc1Cl,train,7,0,1,485483 +pos,POS-C040291,O=c1c2ccccc2nc(N2CCC3CCCCC3C2)n1CCO,train,8,0,1,266810 +pos,POS-C040292,O=c1c2ccccc2nc(S)n1-c1cccc2ccccc12,train,5,0,1,198474 +pos,POS-C040293,O=c1c2ccccc2nc(S)n1CCN1CCC(=C(c2ccc(F)cc2)c2ccc(F)cc2)CC1,train,8,0,1,397893 +pos,POS-C040294,O=c1c2ccccc2nc2ccc(SCc3ccccc3)nn12,train,5,0,1,199311 +pos,POS-C040295,O=c1c2ccccc2nc2n1CCC2O,train,8,0,1,503990 +pos,POS-C040296,O=c1c2ccccc2nc2n1CC[C@@H]2O,train,8,0,1,504003 +pos,POS-C040297,O=c1c2ccccc2nc2n1CCc1c-2[nH]c2ccccc12,train,8,0,1,199148 +pos,POS-C040298,O=c1c2ccccc2ncn1CC1CCN(CC2CCCO2)CC1,train,8,0,1,266964 +pos,POS-C040301,O=c1c2ccccc2ncn1Cc1ccc(Br)cc1,train,5,0,1,81947 +pos,POS-C040302,O=c1c2ccccc2ncn1Cc1nnc(-c2ccccc2)o1,train,8,0,1,157009 +pos,POS-C040304,O=c1c2ccccc2oc2nc(-c3ccccc3F)n(CCc3ccccc3)c(=O)c12,train,8,0,1,550068 +pos,POS-C040305,O=c1c2ccccc2oc2nc(-c3ccco3)n(-c3ccccc3)c(=O)c12,train,6,0,1,302472 +pos,POS-C040306,O=c1c2cccn2c2ccccc2n1CCCN1CCC(c2ccc(Cl)cc2)CC1,train,5,0,1,376959 +pos,POS-C040307,O=c1c2cnc(N3CCOCC3)nc2ccn1CCc1c[nH]c2ccccc12,train,8,0,1,311632 +pos,POS-C040309,O=c1c2cnccc2cc2n1CCc1c-2[nH]c2ccccc12,train,8,0,1,199162 +pos,POS-C040314,O=c1c2cnn(-c3ccccc3)c2ncn1Cc1csnn1,train,5,0,1,55783 +pos,POS-C040316,O=c1c2cnn(CCO)c2ncn1Cc1cccc2ccccc12,train,5,0,1,204663 +pos,POS-C040317,O=c1c2cnn(CCOc3ccccc3)c2ncn1Cc1ccon1,train,5,0,1,162810 +pos,POS-C040320,O=c1c2ncccc2n(Cc2ccccc2F)c(=O)n1CCc1ccccc1,train,8,0,1,544548 +pos,POS-C040322,O=c1c2nnn(-c3cccc(F)c3)c2ncn1Cc1cccnc1,train,5,0,1,460738 +pos,POS-C040325,O=c1c2nnn(Cc3ccccc3)c2ncn1-c1ccccc1,train,8,0,1,465672 +pos,POS-C040326,O=c1c2sc(Nc3ccccc3)nc2nc2n1CCCS2,train,11,0,2,509234 +pos,POS-C040327,O=c1c2sccc2n(CC2CCC2)c(=O)n1Cc1ccccn1,train,8,0,1,167533 +pos,POS-C040329,O=c1cc(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12,train,6,0,1,81905 +pos,POS-C040330,O=c1cc(-c2ccc(O)c(O)c2)c2c(OC3OC(COC4OCC(O)C(O)C4O)C(O)C(O)C3O)cc(O)cc2o1,train,5,0,1,386604 +pos,POS-C040331,O=c1cc(-c2ccc(O)c(O)c2)c2c(O[C@@H]3O[C@H](CO[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)cc2o1,train,8,0,1,386617 +pos,POS-C040333,O=c1cc(-c2ccc(O)c(O)c2)oc2c(C3OC(CO)C(O)C(O)C3OC3OC(CO)C(O)C(O)C3O)c(O)cc(O)c12,train,8,0,1,394063 +pos,POS-C040334,O=c1cc(-c2ccc(O)c(O)c2)oc2c(C3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12,train,8,0,1,486506 +pos,POS-C040335,O=c1cc(-c2ccc(O)c(O)c2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12,train,13,0,2,486348 +pos,POS-C040336,O=c1cc(-c2ccc(O)c(O)c2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12,train,5,0,1,386599 +pos,POS-C040337,O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12,train,8,0,1,486522 +pos,POS-C040338,O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12,train,8,0,1,486374 +pos,POS-C040339,O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,train,9,0,1,81775 +pos,POS-C040340,O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)ccc12,train,5,0,1,81660 +pos,POS-C040341,O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c(O)c12,train,8,0,1,309641 +pos,POS-C040342,O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,train,8,0,1,486353 +pos,POS-C040343,O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O[C@@H]3O[C@H](COC4OCC(O)C(O)C4O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,train,8,0,1,386609 +pos,POS-C040344,O=c1cc(-c2ccc(O)c(O)c2)oc2ccccc12,train,5,0,1,81537 +pos,POS-C040345,O=c1cc(-c2ccc(O)c(O)c2O)oc2ccccc12,train,5,0,1,81600 +pos,POS-C040346,O=c1cc(-c2ccc(O)cc2)oc2c(C3OC(CO)C(O)C(O)C3O)c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12,train,13,0,1,393609 +pos,POS-C040348,O=c1cc(-c2ccc(O)cc2)oc2c(C3OC(CO)C(O)C(O)C3OC3OC(CO)C(O)C(O)C3O)c(O)cc(O)c12,train,16,0,1,393593 +pos,POS-C040349,O=c1cc(-c2ccc(O)cc2)oc2c(C3OCC(O)C(O)C3O)c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12,train,8,0,1,551356 +pos,POS-C040350,O=c1cc(-c2ccc(O)cc2)oc2c(C3OCC(O)C(O)C3O)c(O)c(C3OCC(O)C(O)C3O)c(O)c12,train,8,0,1,377702 +pos,POS-C040351,O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12,train,8,0,1,551391 +pos,POS-C040353,O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c(O)c12,train,8,0,1,551399 +pos,POS-C040354,O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c12,train,2,0,1,551243 +pos,POS-C040355,O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12,train,5,0,1,393452 +pos,POS-C040356,O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12,train,8,0,1,309357 +pos,POS-C040357,O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12,train,8,0,1,309944 +pos,POS-C040358,O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)c(O)cc(O)c12,train,8,0,1,393675 +pos,POS-C040360,O=c1cc(-c2ccc(O)cc2)oc2cc(O)c(O)c(O)c12,train,5,0,1,81765 +pos,POS-C040361,O=c1cc(-c2ccc(O)cc2)oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12,train,5,0,1,309352 +pos,POS-C040362,O=c1cc(-c2ccc(O)cc2)oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c12,train,8,0,1,551303 +pos,POS-C040363,O=c1cc(-c2ccc(O)cc2)oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12,train,8,0,1,393807 +pos,POS-C040364,O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,train,5,0,1,81605 +pos,POS-C040365,O=c1cc(-c2ccc(O)cc2)oc2cc(O)ccc12,train,6,0,1,81448 +pos,POS-C040367,O=c1cc(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12,train,8,0,1,393794 +pos,POS-C040368,O=c1cc(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,train,12,0,1,309373 +pos,POS-C040369,O=c1cc(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)cc(O)c12,train,8,0,1,551407 +pos,POS-C040371,O=c1cc(-c2ccc(O)cc2)oc2cccc(O)c12,train,6,0,1,81442 +pos,POS-C040373,O=c1cc(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)oc2cc(O)cc(O)c12,train,5,0,1,393942 +pos,POS-C040375,O=c1cc(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)oc2cc(O)cc(O)c12,train,8,0,1,309434 +pos,POS-C040376,O=c1cc(-c2ccc(Oc3c(O)cc4oc(-c5ccc(O)cc5)cc(=O)c4c3O)cc2)oc2cc(O)cc(O)c12,train,4,0,1,404900 +pos,POS-C040379,O=c1cc(-c2ccccc2)[nH]n1-c1nc(-c2ccccc2)cs1,train,8,0,1,199327 +pos,POS-C040380,O=c1cc(-c2ccccc2)c2c(O)cc(O)cc2o1,train,5,0,1,81437 +pos,POS-C040381,O=c1cc(-c2ccccc2)c2cc(O)c(O)cc2o1,train,7,0,1,81530 +pos,POS-C040382,O=c1cc(-c2ccccc2)oc(-c2ccccc2)c1Br,train,6,0,1,155882 +pos,POS-C040383,O=c1cc(-c2ccccc2)oc2c(C3OC(CO)C(O)C(O)C3O)c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12,train,5,0,1,552303 +pos,POS-C040387,O=c1cc(-c2ccccc2)oc2c([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12,train,8,0,1,551213 +pos,POS-C040388,O=c1cc(-c2ccccc2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c12,train,8,0,1,551197 +pos,POS-C040391,O=c1cc(-c2ccccc2)oc2cc(O)cc(O)c12,train,6,0,1,81415 +pos,POS-C040392,O=c1cc(-c2ccccc2)oc2cc(O)ccc12,train,6,0,1,81321 +pos,POS-C040394,O=c1cc(-c2ccccc2)oc2cc(O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,train,8,0,1,552411 +pos,POS-C040395,O=c1cc(-c2ccccc2)oc2ccc(O)cc12,train,5,0,1,81299 +pos,POS-C040396,O=c1cc(-c2ccccc2)oc2ccc3ccccc3c12,train,5,0,1,477550 +pos,POS-C040397,O=c1cc(-c2ccccc2)oc2ccccc12,train,6,0,1,81293 +pos,POS-C040398,O=c1cc(-c2ccccc2O)oc2ccc(O)cc12,train,6,0,1,81426 +pos,POS-C040399,O=c1cc(-c2cccs2)nc([C@H]2CCCN(Cc3cn(-c4ncccn4)cn3)C2)[nH]1,train,5,0,1,311872 +pos,POS-C040400,O=c1cc(-c2cccs2)oc2ccc(Br)cc12,train,11,0,2,54005 +pos,POS-C040401,O=c1cc(-c2nc(-c3ccccc3)no2)cc(C2CC2)[nH]1,train,5,0,1,119318 +pos,POS-C040403,O=c1cc(C2CC2)ncn1CC1CCN(CC2CCOCC2)CC1,train,8,0,1,271850 +pos,POS-C040405,O=c1cc(C2CCN(C[C@@H](O)c3ccccc3)C2)[nH]c(=O)[nH]1,train,5,0,1,138419 +pos,POS-C040406,O=c1cc(CCc2ccccc2)oc2c1[C@H](O)[C@@H](O)[C@@H](O)[C@@H]2O,train,5,0,1,173631 +pos,POS-C040407,O=c1cc(CCc2ccccc2)oc2ccccc12,train,8,0,1,160459 +pos,POS-C040413,O=c1cc(CO)oc(CN2CCC(c3noc4cc(F)ccc34)CC2)c1O,train,8,0,1,533336 +pos,POS-C040414,O=c1cc(CSCc2cccc(C(F)(F)F)c2)[nH]c(=O)[nH]1,train,5,0,1,506738 +pos,POS-C040416,O=c1cc(CSc2nnnn2-c2ccccc2)nc2nc(-c3ccccc3)[nH]n12,train,5,0,1,239657 +pos,POS-C040417,O=c1cc(Cl)[nH]nc1Cl,train,5,0,1,500170 +pos,POS-C040419,O=c1cc(N2CC(Cn3cc(Cl)cn3)C2)nc2ccccn12,train,8,0,1,87087 +pos,POS-C040421,O=c1cc(N2CCN(c3cccc(Cl)c3)CC2)[nH]c(=O)n1C1CCCCC1,train,5,0,1,294396 +pos,POS-C040423,O=c1cc(N2CCNCC2)oc2c(-c3ccccc3)cccc12,train,6,0,1,245972 +pos,POS-C040424,O=c1cc(N2CCOC(c3ccccc3)C2)nc[nH]1,train,5,0,1,63973 +pos,POS-C040425,O=c1cc(N2CCOCC2)nc2c3ccccc3ccn12,train,5,0,1,123983 +pos,POS-C040427,O=c1cc(N2CCOCC2)oc2c(-c3cccc4c3sc3ccccc34)cccc12,train,4,0,1,373487 +pos,POS-C040431,O=c1cc(O)[nH]c2nc(Nc3cccc(C(F)(F)F)c3)sc12,train,5,0,1,54287 +pos,POS-C040432,O=c1cc(O)c(Cl)c[nH]1,train,10,0,1,427236 +pos,POS-C040433,O=c1cc(O)c2c(=O)n(-c3ccccc3)c3c(c2o1)CCCCC3,train,5,0,1,244394 +pos,POS-C040434,O=c1cc(O)c2ccc(O)cc2o1,train,5,0,1,559587 +pos,POS-C040435,O=c1cc(O)cc(/C=C/c2ccc(O)c(O)c2)o1,train,5,0,1,506642 +pos,POS-C040436,O=c1cc(Oc2c(Cl)cccc2Cl)c2ccccc2o1,train,4,0,1,115418 +pos,POS-C040438,O=c1cc2c(nn1CC1CN(c3ccncc3Cl)C1)CCC2,train,5,0,1,129780 +pos,POS-C040442,O=c1ccc(-c2ccccc2)nn1C1CCN(S(=O)(=O)N2CCOCC2)CC1,train,4,0,1,265702 +pos,POS-C040444,O=c1ccc(-c2ccccc2)nn1CCNS(=O)(=O)c1ccc(OC(F)(F)F)cc1,train,8,0,1,241296 +pos,POS-C040446,O=c1ccc(-c2cccnc2)nn1CC1CN(C2CCCCC2O)C1,train,5,0,1,265228 +pos,POS-C040447,O=c1ccc(-c2ccco2)nn1Cc1c(F)cccc1Cl,train,8,0,1,81011 +pos,POS-C040448,O=c1ccc(-c2cccs2)nn1Cc1ccc(Cl)c(Cl)c1,train,6,0,1,80940 +pos,POS-C040452,O=c1ccc(-c2noc(CCc3c[nH]c4ccccc34)n2)c[nH]1,train,8,0,1,160049 +pos,POS-C040453,O=c1ccc(-n2cccn2)nn1CC1CCN(C2CCCC2)CC1,train,8,0,1,233658 +pos,POS-C040454,O=c1ccc(-n2cccn2)nn1CC1CCN(c2nccc(C(F)(F)F)n2)CC1,train,5,0,1,209446 +pos,POS-C040455,O=c1ccc(C2CC2)nn1C1CCC(Nc2ncc(Br)cn2)CC1,train,5,0,1,524345 +pos,POS-C040456,O=c1ccc(C2CC2)nn1C1CCN(CC2CCOCC2)CC1,train,8,0,1,235915 +pos,POS-C040457,O=c1ccc(C2CC2)nn1C1CCN(Cc2cccnc2)CC1,train,8,0,1,475589 +pos,POS-C040458,O=c1ccc(C2CC2)nn1C1CCN(c2ncc(Cl)cn2)CC1,train,5,0,1,133524 +pos,POS-C040459,O=c1ccc(C2CC2)nn1CC1CCN(C2CCCC2)CC1,train,8,0,1,531963 +pos,POS-C040462,O=c1ccc(C2CC2)nn1CC1CN(CC2(O)CCCCC2)C1,train,8,0,1,235886 +pos,POS-C040464,O=c1ccc2c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c(OC3OC(CO)C(O)C(O)C3O)c2o1,train,5,0,1,322465 +pos,POS-C040466,O=c1ccc2cc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2o1,train,5,0,1,458089 +pos,POS-C040468,O=c1ccc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2o1,train,5,0,1,458071 +pos,POS-C040469,O=c1ccc2cc(S(=O)(=O)N3CCN(c4ccccn4)CC3)ccc2[nH]1,train,5,0,1,211680 +pos,POS-C040470,O=c1ccc2ccc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2o1,train,5,0,1,458076 +pos,POS-C040471,O=c1ccc2ccc(OCCCCN3CCN(c4cccc5sccc45)CC3)cc2[nH]1,train,5,0,1,378075 +pos,POS-C040473,O=c1ccc2ccc(O[C@@H]3O[C@H](CO[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc2o1,train,4,0,1,293946 +pos,POS-C040474,O=c1ccc2ccc(O[C@@H]3O[C@H](CO[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc2o1,train,5,0,1,293936 +pos,POS-C040476,O=c1ccc2ncc(=O)n3c2n1C[C@H]3CN1CCC(NCc2cc3c(cn2)OCCC3)CC1,train,5,0,1,369054 +pos,POS-C040478,O=c1cccc2n1CC1CC2CN(Cc2cccc(C(F)(F)F)c2)C1,train,8,0,1,478760 +pos,POS-C040479,O=c1cccc2n1CC1CC2CN(Cc2cccs2)C1,train,8,0,1,135343 +pos,POS-C040480,O=c1cccc2n1CC1CC2CN(c2cc(C3CCC3)ncn2)C1,train,6,0,1,259732 +pos,POS-C040481,O=c1cccc2n1CC1CC2CN(c2ccnc(C3CC3)n2)C1,train,6,0,1,218353 +pos,POS-C040482,O=c1cccc2n1CC1CC2CN(c2cnc3ccccc3n2)C1,train,8,0,1,246898 +pos,POS-C040483,O=c1cccc2n1CC1CC2CN(c2nc3ccc(Cl)cc3o2)C1,train,5,0,1,203221 +pos,POS-C040484,O=c1cccc2n1CC1CC2CN(c2nc3cnccc3s2)C1,train,7,0,1,165512 +pos,POS-C040485,O=c1cccc2n1CC1CC2CN(c2ncnc3c2CCC3)C1,train,5,0,1,218398 +pos,POS-C040486,O=c1cccc2n1CC1CC2CN(c2ncnc3ccsc23)C1,train,6,0,1,165545 +pos,POS-C040487,O=c1cccc2n1C[C@@H]1CNC[C@H]2C1,train,13,0,1,504557 +pos,POS-C040489,O=c1ccccn1CC1(O)CCN(Cc2ccccc2)CC1,train,8,0,1,224295 +pos,POS-C040491,O=c1ccn(-c2ccccc2)nc1-c1nc(-c2ccncc2)no1,train,5,0,1,156241 +pos,POS-C040492,O=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1,train,5,0,1,441647 +pos,POS-C040493,O=c1ccn2c(n1)O[C@H]1[C@H](O)[C@@H](CO)O[C@H]12,train,5,0,1,439594 +pos,POS-C040496,O=c1cnn(Cc2ccccc2)c(Cl)c1SCc1ccccc1,train,8,0,1,201447 +pos,POS-C040497,O=c1n(-c2ccccc2)cc(-c2ccccc2)n1-c1ccccc1,train,7,0,1,303610 +pos,POS-C040498,O=c1n(CC2CO2)c(=O)n(CC2CO2)c(=O)n1CC1CO1,train,5,0,1,27938 +pos,POS-C040499,O=c1n(CCCN2CCN(c3cccc(Cl)c3)CC2)nc2ccccn12,train,16,0,1,258123 +pos,POS-C040500,O=c1n(CCOc2ccccc2)nc2ccc(S(=O)(=O)N3CCOCC3)cn12,train,5,0,1,219349 +pos,POS-C040501,O=c1n(Cc2ccc(F)c(F)c2)nc2c(-n3ccnc3)nccn12,train,13,0,2,81103 +pos,POS-C040502,O=c1nc(-c2ccccc2)[nH]c2nc(N3CCOCC3)ncc12,train,5,0,1,461946 +pos,POS-C040503,O=c1nc(-c2ccccc2)cc(-c2ccc(Br)cc2)[nH]1,train,5,0,1,116161 +pos,POS-C040505,O=c1nc(CN2CCNCC2)[nH]c2ccc(Cl)cc12,train,8,0,1,42957 +pos,POS-C040506,O=c1nc(CS(=O)(=O)c2ccccc2)[nH]c2ccccc12,train,8,0,1,84094 +pos,POS-C040507,O=c1nc(Cc2csc3ccc(Cl)cc23)[nH]c2ccccc12,train,12,0,2,155992 +pos,POS-C040508,O=c1nc(N2CCC(CN3CCC(C(F)(F)F)CC3)CC2)sc2c([N+](=O)[O-])cc(C(F)(F)F)cc12,train,5,0,1,312650 +pos,POS-C040510,O=c1nc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)cn[nH]1,train,10,0,1,97445 +pos,POS-C040511,O=c1nc(N2CCOCC2)oc2c(-c3cccc4c3sc3ccccc34)cccc12,train,6,0,1,361860 +pos,POS-C040513,O=c1nc(OCC2COCCO2)cc2n1CCc1cc(OCc3ccccn3)ccc1-2,train,8,0,1,352536 +pos,POS-C040514,O=c1nc(OC[C@@H]2COCCO2)cc2n1CCc1cc(C#CC3CC3)ccc1-2,train,5,0,1,334154 +pos,POS-C040515,O=c1nc(Oc2cnn(Cc3ccccc3)c2)[nH]c2cnccc12,train,5,0,1,158145 +pos,POS-C040516,O=c1nc(SCc2c(F)cccc2Cl)c2c(n1Cc1ccccn1)CCC2,train,8,0,1,537359 +pos,POS-C040517,O=c1nc(SCc2ccc(C(F)(F)F)cc2)c2c([nH]1)CCCC2,train,5,0,1,123221 +pos,POS-C040518,O=c1nc(SCc2ccc(C(F)(F)F)cc2)c2c(n1CC1CCCO1)CCCC2,train,8,0,1,315235 +pos,POS-C040519,O=c1nc(SCc2ccc(Cl)c(Cl)c2)nc2ccccn12,train,8,0,1,80446 +pos,POS-C040520,O=c1nc(SCc2cccc(Cl)c2)[nH]c2ccccc12,train,8,0,1,82410 +pos,POS-C040521,O=c1nc(SCc2cccc3nsnc23)[nH]c2ccccc12,train,13,0,1,455831 +pos,POS-C040522,O=c1nc(SCc2ccccn2)nc2ccc(Cl)cn12,train,8,0,1,54789 +pos,POS-C040524,O=c1nc(SCc2nc3ccccc3[nH]2)[nH]c2ccccc12,train,8,0,1,117705 +pos,POS-C040525,O=c1nc(Sc2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)[nH]c2c1CCC2,train,6,0,1,328221 +pos,POS-C040527,O=c1nc2c(-c3cccc(C(F)(F)F)c3)n[nH]n2c2ccccc12,train,4,0,1,155564 +pos,POS-C040529,O=c1nc[nH]c2c([C@@H]3N[C@H](CO)[C@@H](O)[C@H]3O)c[nH]c12,train,5,0,1,448085 +pos,POS-C040530,O=c1nc[nH]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,train,15,0,1,2851 +pos,POS-C040531,O=c1nc[nH]c2c1ncn2[C@H]1CC[C@@H](CO)O1,train,5,0,1,2808 +pos,POS-C040532,O=c1nc[nH]c2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1,train,5,0,1,446912 +pos,POS-C040533,O=c1nc[nH]c2ccccc12,train,5,0,1,437371 +pos,POS-C040534,O=c1nc[nH]c2nc[nH]c12,train,8,0,1,427364 +pos,POS-C040536,O=c1ncnc2[nH][nH]cc1-2,train,10,0,1,427359 +pos,POS-C040537,O=c1ncnc2[nH]c(-c3ccccc3)c(-c3ccccc3)nc1-2,train,6,0,1,198497 +pos,POS-C040539,O=c1oc2c(C3OCCCO3)c(O)ccc2c2c1CNCC2,train,5,0,1,132872 +pos,POS-C040540,O=c1oc2c(c(O)c1Cc1ccccc1)-c1ccccc1CC2,train,8,0,1,275891 +pos,POS-C040541,O=c1oc2cc(O)ccc2c2oc3cc(O)ccc3c12,train,5,0,1,115479 +pos,POS-C040542,O=c1oc2cc(OCc3ccccc3Cl)ccc2c2c1CCCC2,train,13,0,2,481463 +pos,POS-C040543,O=c1oc2ccc(Br)cc2cc1-c1nc2ccccc2[nH]1,train,6,0,1,155479 +pos,POS-C040545,O=c1oc2ccccc2c2c1nnn2CCCN1CCOCC1,train,8,0,1,135835 +pos,POS-C040546,O=c1oc2cccnc2c(=O)n1Cc1cccc(C(F)(F)F)c1,train,5,0,1,460545 +pos,POS-C040548,OB(O)c1ccc(Br)nc1,train,8,0,1,557166 +pos,POS-C040549,OC(C1CCN(c2nc3ccccc3s2)CC1)C(F)(F)F,train,6,0,1,63387 +pos,POS-C040550,OC(CC#CCN1CCCCC1)(c1ccccc1)c1ccccc1,train,8,0,1,340268 +pos,POS-C040554,OC(CCN1CCCC1)(c1ccccc1)C1CCCCC1,train,16,0,1,272161 +pos,POS-C040555,OC(CCN1CCCCC1)(c1ccccc1)C1CC2C=CC1C2,train,16,0,1,543872 +pos,POS-C040558,OC(CCNc1ncnc2ccc(Cl)cc12)c1ccsc1,train,13,0,2,86976 +pos,POS-C040559,OC(CN1CCC(Cc2ccc(F)cc2)CC1)c1ccc(Cl)cc1,train,5,0,1,288715 +pos,POS-C040560,OC(CN1CCCCCC1)CN(c1ccccc1)c1ccccc1,train,16,0,1,323976 +pos,POS-C040561,OC(CN1CCN(Cc2ccccc2)CC1)c1ccc(F)cc1,train,8,0,1,261493 +pos,POS-C040562,OC(CN1CCN(Cc2ccccc2F)CC1)C1CC1,train,8,0,1,150240 +pos,POS-C040563,OC(CN1CCN(Cc2ccccc2F)CC1)c1ccco1,train,8,0,1,182630 +pos,POS-C040564,OC(CN1CCN(c2cccc(Cl)c2)CC1)C(c1ccccc1)c1ccccc1,train,24,0,1,494998 +pos,POS-C040565,OC(CN1CCNCC1)Cn1c2ccc(Br)cc2c2cc(Br)ccc21,train,5,0,1,254665 +pos,POS-C040567,OC(CNCC1CCCO1)Cn1c2ccccc2c2ccccc21,train,8,0,1,292489 +pos,POS-C040568,OC(CNCCc1c[nH]c2ccccc12)Cn1c2ccccc2c2ccccc21,train,8,0,1,376603 +pos,POS-C040569,OC(CNCc1cc(Cl)c2c(c1)OCCO2)c1ccccc1F,train,5,0,1,166103 +pos,POS-C040572,OC(CNc1ccc2nnc(C(F)(F)F)n2n1)c1ccccc1,train,5,0,1,57776 +pos,POS-C040573,OC(CNc1ccccc1)Cn1c2ccc(Br)cc2c2cc(Br)ccc21,train,7,0,1,485794 +pos,POS-C040574,OC(CNc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F)(C(F)(F)F)C(F)(F)F,train,8,0,1,485321 +pos,POS-C040575,OC(CNc1nc2ccccc2o1)c1ccc(-c2ccco2)s1,train,10,0,1,159655 +pos,POS-C040576,OC(CNc1nc2cnccc2s1)(c1cccs1)C1CC1,train,8,0,1,91123 +pos,POS-C040577,OC(CNc1ncc(Br)cn1)Cc1ccccc1,train,8,0,1,40917 +pos,POS-C040580,OC(CNc1ncc(F)cn1)c1ccc(-c2cccs2)o1,train,4,0,1,57866 +pos,POS-C040581,OC(CNc1ncc(F)cn1)c1ccc(C(F)(F)F)cc1,train,5,0,1,36935 +pos,POS-C040582,OC(CNc1ncnc2ncccc12)(c1cccs1)C1CC1,train,8,0,1,128800 +pos,POS-C040583,OC(CNc1ncnc2ncccc12)c1ccc2c(c1)CCO2,train,8,0,1,467006 +pos,POS-C040584,OC(COCC1CC2CCC1C2)CN1CCc2ccccc2C1,train,15,0,1,300608 +pos,POS-C040586,OC(COc1ccc(-c2ccccc2)cc1)CN1CCN(Cc2ccc3c(c2)OCO3)CC1,train,8,0,1,496949 +pos,POS-C040589,OC(COc1ccc2c(c1)OCO2)CN1CCCC1,train,8,0,1,74747 +pos,POS-C040590,OC(COc1ccc2cc[nH]c2c1)CN1CCC2(CCOCC2)CC1,train,8,0,1,298818 +pos,POS-C040592,OC(COc1ccccc1)CN1CCN(c2nc(-c3cccnc3)nc3ccccc23)CC1,train,8,0,1,385866 +pos,POS-C040594,OC(COc1ccccc1F)CN1CCCC(c2nnc3n2CCCCC3)C1,train,7,0,1,325028 +pos,POS-C040595,OC(COc1ccccn1)Cn1c2ccccc2c2ccccc21,train,8,0,1,481873 +pos,POS-C040596,OC(CSCc1ccon1)C(O)CSCc1ccon1,train,5,0,1,29591 +pos,POS-C040597,OC(Cc1ccc2ccccc2n1)c1ccc(Cl)c(Cl)c1,train,5,0,1,465571 +pos,POS-C040598,OC(Cc1ccncc1)C(Cl)(Cl)Cl,train,5,0,1,438217 +pos,POS-C040601,OC(c1cc(C23CC4CC(CC(C4)C2)C3)nc2c(Cl)cc(Cl)cc12)C1CCCCN1,train,13,0,1,550717 +pos,POS-C040602,OC(c1ccc(-c2ccc(CN3CCN(Cc4ccncc4)CC3)cc2)c(F)c1)(C(F)(F)F)C(F)(F)F,train,8,0,1,384046 +pos,POS-C040603,OC(c1ccc2ccccc2c1)(c1ccc2ccccc2c1)[C@H]1CCCN1,train,16,0,2,375278 +pos,POS-C040609,OC(c1ccccc1)c1cnn(Cc2noc(C3CC3)n2)c1,train,5,0,1,127898 +pos,POS-C040610,OC(c1ccccc1)c1nc2ccccc2n1Cc1ccccc1,train,8,0,1,305331 +pos,POS-C040611,OC(c1cccs1)(c1cccs1)C1CN2CCC1CC2,train,14,0,1,141071 +pos,POS-C040612,OC(c1ncc[nH]1)C1CCN(c2cnc(-c3ccccc3)cn2)CC1,train,8,0,1,256898 +pos,POS-C040613,OC/C=C/C#CC#C/C=C/CCC(CCO)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O,train,5,0,1,382426 +pos,POS-C040614,OC1(CC#CCN2CCOCC2)c2ccccc2-c2ccccc21,train,16,0,1,541966 +pos,POS-C040615,OC1(CCNc2c(F)cncc2Cl)CCOCC1,train,8,0,1,28858 +pos,POS-C040616,OC1(CN2CCC(COc3noc4cccc(O[C@@H]5CCOC5)c34)CC2)CCOCC1,train,4,0,1,493321 +pos,POS-C040618,OC1(CNc2ncnc3ccsc23)CCOc2ccccc21,train,16,0,2,124018 +pos,POS-C040619,OC1(CNc2ncnc3sccc23)CCCCC1,train,8,0,1,47283 +pos,POS-C040620,OC1(CNc2ncncc2Br)CCC1,train,8,0,1,440829 +pos,POS-C040622,OC1(Cn2ccnn2)CCN(c2nc3c(F)cccc3o2)CC1,train,8,0,1,93098 +pos,POS-C040623,OC1(c2cc3ccccc3nc2Cl)CCN(Cc2ccccc2)CC1,train,16,0,1,310100 +pos,POS-C040624,OC1(c2ccc(Cl)c(C(F)(F)F)c2)CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1,train,10,0,1,398174 +pos,POS-C040625,OC1(c2ccc(Cl)cc2)CCN(Cc2c[nH]c3ccccc23)CC1,train,8,0,1,538647 +pos,POS-C040627,OC1CC2CCC(C1)N2Cc1ccc(OC(F)(F)F)cc1,train,13,0,1,513846 +pos,POS-C040630,OC1CCC(Nc2nc(-c3ccccc3)nc3[nH]ccc23)CC1,train,8,0,1,218340 +pos,POS-C040631,OC1CCC(Nc2ncc3nc(Nc4c(F)cc(F)cc4F)n([C@H]4CCOC4)c3n2)CC1,train,8,0,1,315330 +pos,POS-C040633,OC1CCC([C@@H](O)C[C@@H]2c3c(F)cccc3-c3cncn32)CC1,train,8,0,1,220554 +pos,POS-C040635,OC1CCC([C@H](O)C[C@H]2c3c(F)cccc3-c3cncn32)CC1,train,8,0,1,220562 +pos,POS-C040637,OC1CCCN(c2ncc(C(F)(F)F)s2)C1,train,8,0,1,439991 +pos,POS-C040639,OC1CCN(C2CCN(c3ncc(Br)cn3)CC2)C1,train,5,0,1,49810 +pos,POS-C040640,OC1CCN(Cc2cc(-c3ccccc3)on2)CC1,train,8,0,1,99065 +pos,POS-C040641,OC1CCN(Cc2ccn(-c3ccccc3)n2)CC1,train,8,0,1,459039 +pos,POS-C040642,OC1CN(CCCOCCc2ccc3sccc3c2)C1,train,5,0,1,463789 +pos,POS-C040643,OC1CN(c2nc3c(C(F)(F)F)cccc3s2)C1,train,8,0,1,20680 +pos,POS-C040645,OC1CN(c2nc3cc(Cl)cc(Cl)c3o2)CC1O,train,5,0,1,10155 +pos,POS-C040646,OC1C[C@H]2CC[C@@H](C1)N2,train,5,0,1,558117 +pos,POS-C040648,OC1c2ccccc2CC1n1cc(CN2CCOCC2)nn1,train,8,0,1,519304 +pos,POS-C040650,OCC(CO)N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O,train,16,0,1,447352 +pos,POS-C040652,OCC(NCC(O)c1ccc(F)cc1Cl)C1CCCCC1,train,8,0,1,150108 +pos,POS-C040653,OCC(O)CN1CCN(c2ccccc2)CC1,train,16,0,1,50956 +pos,POS-C040655,OCC1(F)CCN(c2nc(-c3ccccn3)nc3scc(-c4ccccc4)c23)C1,train,8,0,1,330345 +pos,POS-C040656,OCC12CO[C@H](c3ccc(F)cc3)N1[C@H](c1ccc(F)cc1)OC2,train,5,0,1,206073 +pos,POS-C040657,OCC1=C[C@H](N[C@H]2C[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,train,5,0,1,302248 +pos,POS-C040658,OCC1CCCN(c2ccnc3cc(C(F)(F)F)ccc23)C1,train,8,0,1,130200 +pos,POS-C040661,OCC1CCN(c2ccc3ccc(Br)cc3n2)CC1,train,11,0,1,94800 +pos,POS-C040665,OCC1OC(Oc2cc(O)c3c(c2)OC(c2ccc(O)cc2)C(O)C3)C(O)C1O,train,5,0,1,288569 +pos,POS-C040666,OCCC1CN(C(=S)Nc2ccccc2)CCN1Cc1ccncc1,train,8,0,1,265866 +pos,POS-C040667,OCCC1COCCN1Cc1ccn(-c2cccc(F)c2)n1,train,7,0,1,141906 +pos,POS-C040669,OCCCN1CCN(c2ccnc3cc(Cl)ccc23)CC1,train,11,0,2,141246 +pos,POS-C040670,OCCCNc1cc(-c2ccnc(Nc3cccc(Cl)c3)n2)ccn1,train,24,0,1,472582 +pos,POS-C040672,OCCCc1nc2ccccc2n1Cc1cccc2ccccc12,train,8,0,1,308443 +pos,POS-C040673,OCCCn1c(SCc2ccccc2)nnc1-c1cccnc1,train,8,0,1,172992 +pos,POS-C040674,OCCN(CC#CCC(O)(c1ccccc1)c1ccccc1)CCO,train,8,0,1,320945 +pos,POS-C040675,OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1,train,4,0,1,494443 +pos,POS-C040676,OCCN(CCc1nc2cc(Br)ccc2o1)C1CC1,train,5,0,1,454398 +pos,POS-C040677,OCCN(Cc1nnnn1-c1ccccc1)C1CCCCC1,train,5,0,1,151309 +pos,POS-C040678,OCCN1CCN(CC(O)c2ccc(C3CCCC3)cc2)CC1,train,8,0,1,272303 +pos,POS-C040679,OCCN1CCN(CC/C=C2/c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,train,8,0,1,354473 +pos,POS-C040680,OCCN1CCN(CC/C=C2/c3ccccc3Sc3ccc(Cl)cc32)CC1,train,16,0,1,338989 +pos,POS-C040681,OCCN1CCN(CC/C=C2\c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,train,8,0,1,354481 +pos,POS-C040682,OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,train,16,0,1,321286 +pos,POS-C040683,OCCN1CCN(CCCc2c3c(cc4c2CCC4)CCC3)CC1,train,12,0,2,326597 +pos,POS-C040685,OCCN1CCN(c2nc(-c3ccc(Cl)cc3)cs2)CC1,train,8,0,1,98470 +pos,POS-C040688,OCCNCc1ccc(OCc2ccccc2)c(OCc2ccccc2)c1,train,8,0,1,492530 +pos,POS-C040691,OCCNc1nc(N2CCOCC2)c2cnn(-c3ccccc3)c2n1,train,6,0,1,181665 +pos,POS-C040692,OCCNc1nc(NC2CCCC2)nc2c1cnn2-c1ccc(F)cc1,train,8,0,1,220709 +pos,POS-C040693,OCCNc1nc(NCc2ccc3c(c2)OCO3)nc2c1cnn2-c1ccc(F)cc1,train,8,0,1,306863 +pos,POS-C040694,OCCNc1nc(NCc2ccc3c(c2)OCO3)nc2nccnc12,train,8,0,1,128960 +pos,POS-C040695,OCCNc1nc(Nc2ccccc2)nc2nccnc12,train,5,0,1,454003 +pos,POS-C040701,OCCOCCN1CCN(Cc2cccc(Oc3ccccc3)c2)CC1,train,8,0,1,324022 +pos,POS-C040702,OCCSc1cccc(-c2cc3c(c(SCCO)n2)CCC3)n1,train,8,0,1,179750 +pos,POS-C040703,OCCn1c(SCc2ccccc2)nnc1-c1ccccc1,train,8,0,1,168542 +pos,POS-C040704,OCCn1cc(-c2ccc3c(c2)CC/C3=N\O)c(-c2ccncc2)n1,train,7,0,1,246984 +pos,POS-C040705,OCCn1cc(-c2cnc3nnn(Cc4ccc5ncccc5c4)c3n2)cn1,train,10,0,1,242280 +pos,POS-C040707,OCCn1cc(Nc2ccnc(-c3ccccc3)n2)cn1,train,8,0,1,91234 +pos,POS-C040709,OC[C@@H](O)CN1CCN(c2ccccc2)CC1,train,16,0,1,50948 +pos,POS-C040712,OC[C@@H]1CO[C@@](Cn2cncn2)(c2ccc(F)cc2F)C1,train,8,0,1,63297 +pos,POS-C040713,OC[C@@H]1C[C@@H](n2ccc3c(Cl)ncnc32)C[C@@H]1O,train,8,0,1,26260 +pos,POS-C040714,OC[C@@H]1C[C@@H](n2ccc3c(N[C@H]4CCc5ccccc54)ncnc32)C[C@@H]1O,train,16,0,1,318264 +pos,POS-C040715,OC[C@@H]1C[C@H](F)CN1Cc1csc(CCc2ccccc2)n1,train,6,0,1,182651 +pos,POS-C040717,OC[C@H]1CN(Cc2ccccc2)C[C@@H](COCc2ccccc2)O1,train,8,0,1,295979 +pos,POS-C040718,OC[C@H]1NCC[C@@H](O)[C@@H]1O,train,5,0,1,429070 +pos,POS-C040719,OC[C@H]1NC[C@H](O)[C@@H](O)[C@@H]1O,train,5,0,1,429126 +pos,POS-C040720,OC[C@H]1NC[C@H](O)[C@@H](O)[C@H]1O,train,13,0,1,429136 +pos,POS-C040721,OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O,train,15,0,1,33628 +pos,POS-C040723,OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)O[C@@H](c2ccc(O)cc2)[C@H](O)C3)[C@H](O)[C@@H](O)[C@@H]1O,train,5,0,1,319016 +pos,POS-C040725,OC[C@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3O)c2)[C@H](O)[C@@H](O)[C@@H]1O,train,10,0,2,496288 +pos,POS-C040726,OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(OCCOC4CC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O,train,5,0,1,494173 +pos,POS-C040729,OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@@H]1O,train,5,0,1,460167 +pos,POS-C040730,OC[C@H]1O[C@@H](n2cnc3c(NC4CCCCC4)ncnc32)[C@H](O)[C@@H]1O,train,15,0,1,151738 +pos,POS-C040731,OC[C@H]1O[C@@H](n2cnc3c(NCCc4c[nH]c5ccccc45)ncnc32)[C@H](O)[C@@H]1O,train,15,0,1,288218 +pos,POS-C040732,OC[C@H]1O[C@@H](n2cnc3c(NCCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O,train,5,0,1,475089 +pos,POS-C040733,OC[C@H]1O[C@@H](n2cnc3c(NCc4ccc(O)cc4)ncnc32)[C@H](O)[C@@H]1O,train,8,0,1,177571 +pos,POS-C040738,OC[C@H]1O[C@@H](n2cnc3c2NC=NC[C@H]3O)C[C@@H]1O,train,5,0,1,17677 +pos,POS-C040742,OC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO,train,16,0,1,416847 +pos,POS-C040743,OC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO,train,4,0,1,421399 +pos,POS-C040744,OC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]9CO)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO,train,8,0,1,424202 +pos,POS-C040747,OC[C@H]1O[C@H](Sc2ccc(Cl)c(Cl)c2)[C@H](O)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O,train,5,0,1,275100 +pos,POS-C040748,OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O,train,32,0,1,382579 +pos,POS-C040750,OCc1ccc(-c2nn(Cc3ccccc3)c3ccccc23)o1,train,5,0,1,241496 +pos,POS-C040752,OCc1cccc(-c2cn(CCN3CCCCC3)nn2)n1,train,8,0,1,108997 +pos,POS-C040753,OCc1ccnc(N2Cc3ccccc3OC3(CCOCC3)C2)n1,train,8,0,1,221051 +pos,POS-C040754,OCc1cn(C2CCCCO2)nc1I,train,5,0,1,441603 +pos,POS-C040755,OCc1cn(CCOc2c(Cl)cccc2Cl)nn1,train,5,0,1,504151 +pos,POS-C040756,OCc1cn(Cc2ccc(-n3cccn3)cc2)nn1,train,5,0,1,40628 +pos,POS-C040757,OCc1cnc(SCc2ccc(Cl)cc2Cl)n1Cc1ccc2c(c1)OCO2,train,8,0,1,240868 +pos,POS-C040760,O[C@@H](c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)[C@H]1CCCCN1,train,16,0,1,164063 +pos,POS-C040761,O[C@@H]1CCC[C@@H](N(Cc2ccccc2)Cc2ccccc2)C1,train,8,0,1,295805 +pos,POS-C040762,O[C@@H]1CNC[C@H]1N1CCc2ccccc2C1,train,8,0,1,48718 +pos,POS-C040764,O[C@@H]1C[C@H]2CN(CC3CCCC3)Cc3cccnc3N2C1,train,8,0,1,194158 +pos,POS-C040765,O[C@@H]1[C@H](O)COC[C@H]1N1c2ccccc2Oc2ccccc21,train,5,0,1,467675 +pos,POS-C040766,O[C@@](Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2ccc(OCC(F)(F)F)cc2)cn1,train,11,0,1,347656 +pos,POS-C040767,O[C@H]1CC(Cn2cccn2)C[C@@H]1NCc1cc(C2CCC2)[nH]n1,train,8,0,1,194923 +pos,POS-C040768,O[C@H]1CC(Cn2cccn2)C[C@@H]1NCc1cc2ccccn2n1,train,8,0,1,184280 +pos,POS-C040770,O[C@H]1CC(Cn2cccn2)C[C@@H]1NCc1ccc(OC2CC2)cc1,train,8,0,1,266784 +pos,POS-C040771,O[C@H]1CC(Cn2cccn2)C[C@@H]1NCc1cccc2cn[nH]c12,train,8,0,1,184246 +pos,POS-C040772,O[C@H]1CC(Cn2cccn2)C[C@@H]1NCc1ccccc1COC1CCCCC1,train,8,0,1,360565 +pos,POS-C040775,O[C@H]1CC(Cn2cccn2)C[C@@H]1Nc1nccc(-n2ccnc2)n1,train,8,0,1,518805 +pos,POS-C040782,O[C@H]1[C@H]2c3cc4c(cc3CN3CCC(=C[C@@H]1O)[C@H]23)OCO4,train,5,0,1,132735 +pos,POS-C040784,Oc1c(C(c2ccc(Br)s2)N2CCCCCC2)sc2ncnn12,train,5,0,1,94917 +pos,POS-C040786,Oc1c(CN2CCCC2)cc(COCc2ccccc2)c2cccnc12,train,8,0,1,337434 +pos,POS-C040787,Oc1c(Cl)c2nc3ccccc3nc2c2ccccc12,train,4,0,1,155519 +pos,POS-C040788,Oc1c(Cl)cc(Cl)c2cccnc12,train,11,0,1,443745 +pos,POS-C040790,Oc1c(F)cc(-c2cnccc2-c2ccc(N3CCOCC3)cc2)cc1F,train,8,0,1,541312 +pos,POS-C040791,Oc1c(I)cc(Cl)c2cccnc12,train,13,0,1,443777 +pos,POS-C040792,Oc1c(I)cc(I)c2cccnc12,train,13,0,1,443989 +pos,POS-C040793,Oc1cc(-c2nc(-c3ccccc3)[nH]c2-c2ccncc2)ccc1Cl,train,6,0,1,273968 +pos,POS-C040794,Oc1cc(CSc2ncnc3nc[nH]c23)c2ccccc2n1,train,5,0,1,82937 +pos,POS-C040795,Oc1cc(O)c2c(O)cc(O)cc2c1,train,5,0,1,8689 +pos,POS-C040796,Oc1cc(O)c2c(c1)OC1(c3ccc(O)c(O)c3)Oc3cc(O)c4c(c3C2C1O)OC(c1ccc(O)c(O)c1)C(O)C4,train,8,0,1,405222 +pos,POS-C040799,Oc1cc(O)c2c(c1)O[C@@]1(c3ccc(O)c(O)c3)Oc3cc(O)c4c(c3[C@@H]2[C@H]1O)O[C@H](c1ccc(O)c(O)c1)[C@H](O)[C@H]4c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2,train,8,0,1,422390 +pos,POS-C040800,Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2,train,10,0,1,88891 +pos,POS-C040801,Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)[C@@H]2c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2,train,5,0,1,405362 +pos,POS-C040803,Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)[C@H]2c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2,train,8,0,1,405367 +pos,POS-C040804,Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)[C@H]2c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2,train,5,0,1,405331 +pos,POS-C040805,Oc1cc(O)cc(/C=C/c2c(O)cccc2O)c1,train,5,0,1,58475 +pos,POS-C040806,Oc1cc(O)cc(/C=C/c2ccnc3ccccc23)c1,train,5,0,1,158278 +pos,POS-C040808,Oc1cc2c(cc1O)C(c1ccccc1)CNCC2,train,8,0,1,132461 +pos,POS-C040809,Oc1cc2c(cc1O)CN(C(=S)NCCc1ccc(Cl)cc1)CCC2,train,5,0,1,254844 +pos,POS-C040810,Oc1cc2c(cc1O)[C@H]1c3ccccc3CN[C@@H]1CC2,train,5,0,1,169398 +pos,POS-C040811,Oc1cc2nc3ccccc3nc2c2ccccc12,train,5,0,1,116032 +pos,POS-C040812,Oc1ccc(-c2cc(OC3CCCC3)c3ccccc3n2)cc1O,train,8,0,1,280823 +pos,POS-C040814,Oc1ccc(-c2csc(=Nc3ccccc3)n2CCc2ccccc2)c(O)c1,train,8,0,1,349141 +pos,POS-C040815,Oc1ccc(-c2csc(N3CCOCC3)n2)cc1,train,6,0,1,42160 +pos,POS-C040816,Oc1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1,train,4,0,1,274090 +pos,POS-C040817,Oc1ccc(-c2nc3cc(O)cc(Br)c3o2)cc1,train,15,0,1,54145 +pos,POS-C040819,Oc1ccc(-c2nccc(-c3ccc(Cl)cc3)n2)cc1,train,5,0,1,116316 +pos,POS-C040821,Oc1ccc(C2CNCCc3c2cc(O)c(O)c3Cl)cc1,train,12,0,1,125938 +pos,POS-C040824,Oc1ccc(N2CCNCC2)cc1,train,13,0,1,4336 +pos,POS-C040825,Oc1ccc(Nc2nc(-c3ccc(Cl)cc3)cs2)cc1,train,5,0,1,82338 +pos,POS-C040826,Oc1ccc(Nc2nc(N3CCc4ccccc43)ncc2F)cc1,train,5,0,1,201894 +pos,POS-C040827,Oc1ccc(OCc2ccccc2)cc1-c1cn[nH]c1-c1ccco1,train,5,0,1,537261 +pos,POS-C040828,Oc1ccc(Sc2ccc3nnc(-c4ccccc4)n3n2)cc1,train,5,0,1,157041 +pos,POS-C040830,Oc1ccc2c(c1)CC[C@H](c1ccccc1)[C@@H]2c1ccc(OCCN2CCCC2)cc1,train,11,0,1,553030 +pos,POS-C040832,Oc1ccc2c3c1O[C@H]1c4[nH]c5ccccc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314,train,8,0,1,385037 +pos,POS-C040833,Oc1ccc2ccccc2c1N=Nc1ccccc1,train,8,0,1,117493 +pos,POS-C040834,Oc1ccc2ccccc2c1N=Nc1nccs1,train,8,0,1,54992 +pos,POS-C040837,Oc1cccc(-c2c3nc(c(-c4cccc(O)c4)c4ccc([nH]4)c(-c4cccc(O)c4)c4nc(c(-c5cccc(O)c5)c5ccc2[nH]5)CC4)C=C3)c1,train,6,0,1,422103 +pos,POS-C040838,Oc1cccc(-c2nc(N3CCOCC3)c3oc4ncccc4c3n2)c1,train,8,0,1,242124 +pos,POS-C040839,Oc1cccc(-c2nc3cnc(Br)cn3c2Nc2ccc3c(c2)OCO3)c1,train,5,0,1,238812 +pos,POS-C040840,Oc1cccc(CNc2ncnc3nc[nH]c23)c1,train,5,0,1,22815 +pos,POS-C040841,Oc1cccc(Nc2nc(NCC3CCCO3)c3ccccc3n2)c1,train,5,0,1,253914 +pos,POS-C040843,Oc1cccc2cccnc12,train,5,0,1,444809 +pos,POS-C040846,Oc1ccccc1C1=N[C@@H](c2ccccc2)[C@@H](c2ccccc2)O1,train,5,0,1,304506 +pos,POS-C040847,Oc1ccccc1C1=N[C@H]2c3ccccc3C[C@H]2O1,train,8,0,1,119673 +pos,POS-C040848,Oc1ccccc1N=Cc1c(O)ccc2ccccc12,train,5,0,1,158273 +pos,POS-C040849,Oc1ccccc1NCc1ccccn1,train,15,0,1,505416 +pos,POS-C040850,Oc1cccnc1Nc1ncc(C(F)(F)F)cc1Br,train,8,0,1,19536 +pos,POS-C040852,S=C(NCC1(c2ccccc2)CCOCC1)Nc1ccccc1,train,8,0,1,259528 +pos,POS-C040855,S=C(NCCc1ccccn1)Nc1ccc(Cl)c(Cl)c1,train,8,0,1,58724 +pos,POS-C040856,S=C(NCc1ccc2c(c1)OCO2)N1CCN(c2ncnc3c2oc2ccccc23)CC1,train,8,0,1,350209 +pos,POS-C040857,S=C(NCc1ccc2c(c1)OCO2)Nc1ccc(Cl)cc1,train,5,0,1,85229 +pos,POS-C040859,S=C(NCc1ccccc1)NNc1nc(N2CCCC2)nc(N2CCCC2)n1,train,8,0,1,269663 +pos,POS-C040860,S=C(NCc1ccccc1)Nc1ccc(-c2ccccc2)cc1,train,5,0,1,278124 +pos,POS-C040861,S=C(NCc1ccco1)Nc1ccc(-c2ccccc2)cc1,train,5,0,1,527921 +pos,POS-C040862,S=C(NCc1ccncc1)Nc1ccc(Cl)cc1Cl,train,8,0,1,506698 +pos,POS-C040863,S=C(Nc1ccccc1)Nc1ccccc1Br,train,5,0,1,451089 +pos,POS-C040865,S=C1NCN(CCc2ccccc2)CN1C1CCCCC1,train,5,0,1,194885 +pos,POS-C040867,S=C1SCN(Cc2ccccc2)CN1Cc1ccccc1,train,5,0,1,171866 +pos,POS-C040869,S=c1[nH]cc(-c2ccccc2)n1-c1cccc(Cl)c1,train,8,0,1,82439 +pos,POS-C040870,S=c1[nH]cc(-c2ccccc2)n1Cc1ccco1,train,5,0,1,509099 +pos,POS-C040872,S=c1[nH]nc(-c2ccncc2)n1/N=C/c1ccccc1Cl,train,10,0,1,55297 +pos,POS-C040874,S=c1nc(-c2ccc(Br)cc2)oc2c1CCCC2,train,4,0,1,508966 +pos,POS-C040875,S=c1nc(-c2ccccc2)n(Cc2ccco2)c2c1CCCC2,train,8,0,1,478495 +pos,POS-C040876,SC(=NCCc1ccccn1)Nc1ccc(Br)cn1,train,5,0,1,507156 +pos,POS-C040877,SC(=NCc1cccnc1)Nc1ccc(Cl)c(Cl)c1,train,8,0,1,506706 +pos,POS-C040879,[N-]=[N+]=NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)NCCCCCC(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21,train,4,0,1,417063 +pos,POS-C040881,[N-]=[N+]=NCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21,train,5,0,1,53226 +pos,POS-C040882,[N-]=[N+]=N[C@]1(CO)O[C@@H](n2ccc(N)nc2=O)[C@@H](F)[C@@H]1O,train,13,0,1,440078 +pos,POS-C040883,[N-]=[N+]=N[C@]1(CO)O[C@@H](n2ccc(N)nc2=O)[C@@H](O)[C@@H]1O,train,5,0,1,441500 +pos,POS-C040884,[N-]=[N+]=N[C@]1(CO)O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O,train,5,0,1,441505 +pos,POS-C040885,[N-]=[N+]=N[C@]1(CO)O[C@@H]2[C@@H](Oc3nc(=O)ccn32)[C@@H]1O,train,5,0,1,446443 +pos,POS-C040886,[N-]=[N+]=Nc1ccc(C[C@H](N)C(=O)O)cc1,train,10,0,1,439643 +pos,POS-C040887,[N-]=[N+]=Nc1ccccc1COC(=O)NCCCC[C@H](N)C(=O)O,train,5,0,1,74281 +pos,POS-C040888,[O-][S+]1c2ccccc2N=C(N2CCN(CCOCCO)CC2)c2ccccc21,train,8,0,1,319997 +pos,POS-C040889,[O-][n+]1cccc(-c2nc3c(Cl)cccc3cc2[C@@H](Nc2ncnc3cccnc23)C(F)(F)F)c1,train,23,0,1,491434 +pos,POS-C040892,c1c(CN2CCC(NC3CCOCC3)CC2)nnn1C1CCCC1,train,8,0,1,237994 +pos,POS-C040893,c1c(OCC2CCN(Cc3nc4c(s3)CCC4)CC2)nnc2c1CCC2,train,5,0,1,297123 +pos,POS-C040894,c1cc(-c2cnn3cc(-c4ccc(N5CCNCC5)cc4)cnc23)c2cccnc2c1,train,5,0,1,374615 +pos,POS-C040895,c1cc(-c2cnn3cc(-c4ccc(OCCN5CCCCC5)cc4)cnc23)ccn1,train,10,0,1,366564 +pos,POS-C040896,c1cc(-c2csc(N3CCOCC3)n2)cc(-n2cnnn2)c1,train,5,0,1,62229 +pos,POS-C040897,c1cc(-c2csc(Nc3ccc4c(c3)OCO4)n2)co1,train,8,0,1,55636 +pos,POS-C040900,c1cc(-c2nc3ccc(-c4ccc5nc(-c6ccncc6)[nH]c5c4)cc3[nH]2)ccn1,train,5,0,1,361601 +pos,POS-C040901,c1cc(-c2noc(-c3ccc4c(c3)OCO4)n2)cc(N2CCCC2)n1,train,7,0,1,204819 +pos,POS-C040902,c1cc(-c2noc(C3CC3)n2)cc(-n2ccnc2)c1,train,8,0,1,58154 +pos,POS-C040903,c1cc(-c2noc(C3CCCCC3)n2)cc(N2CCOCC2)n1,train,5,0,1,188035 +pos,POS-C040904,c1cc(-c2noc(CN3CCN(Cc4nc(-c5ccsc5)no4)CC3)n2)cs1,train,8,0,1,212030 +pos,POS-C040905,c1cc(-c2noc([C@H]3C[C@@H]3C3CC3)n2)c2cc[nH]c2c1,train,5,0,1,123888 +pos,POS-C040906,c1cc(-c2noc([C@]34CCCC[C@H]3NCC4)n2)co1,train,8,0,1,68692 +pos,POS-C040907,c1cc(-c2sc(-c3ccncc3)c(-c3ccncc3)c2-c2ccncc2)ccn1,train,8,0,1,361588 +pos,POS-C040909,c1cc(C2CCC3(CC2)OOC2(O3)C3CC4CC(C3)CC2C4)ccc1OCCN1CCOCC1,train,8,0,1,497576 +pos,POS-C040911,c1cc(CN2CCCNCCNCCCNCC2)ccc1CN1CCCNCCNCCCNCC1,train,7,0,1,497646 +pos,POS-C040913,c1cc(CNC(c2ncc[nH]2)C2CCCCC2)cc(N2CCCC2)n1,train,8,0,1,300301 +pos,POS-C040914,c1cc(Cc2csc(Nc3ccc4c(c3)OCO4)n2)cs1,train,8,0,1,456032 +pos,POS-C040915,c1cc(N2CCCCC2)ccc1-c1noc(-c2cc(C3CC3)on2)n1,train,8,0,1,253876 +pos,POS-C040919,c1cc(NC2CCNCC2)nc(-c2cnc3ccccn23)c1,train,5,0,1,176721 +pos,POS-C040920,c1cc(NCc2ccc(C3CCC3)nc2)cc(-c2ncn[nH]2)c1,train,5,0,1,214379 +pos,POS-C040921,c1cc(NCc2ccc3c(c2)OCO3)cc(-c2nc3ccccc3[nH]2)c1,train,16,0,2,485677 +pos,POS-C040923,c1cc(Nc2nc3ccccc3[nH]2)cc(-c2nc3ccccc3[nH]2)c1,train,8,0,1,274900 +pos,POS-C040925,c1cc(OCC2CCCN(c3ccc4nncn4n3)C2)ccn1,train,8,0,1,518333 +pos,POS-C040926,c1cc(OCCN2CCCCC2)cc(-c2n[nH]c3ccc(-c4ncn[nH]4)cc23)c1,train,5,0,1,338405 +pos,POS-C040927,c1cc2c(N3CCNCC3)nc(-c3ccnc(NC4CCCCC4)c3)cc2cn1,train,8,0,1,358000 +pos,POS-C040928,c1cc2c(NC3CCN(CC4CCCC4)CC3)ncnc2cn1,train,8,0,1,233479 +pos,POS-C040930,c1cc2c(c(N3CCNCC3)c1)OCCO2,train,8,0,1,29244 +pos,POS-C040931,c1cc2c(c3c1CC1c4cc5c(cc4CCN1C3)OCO5)OCO2,train,8,0,1,244444 +pos,POS-C040932,c1cc2c(cc1-c1[nH]ncc1CNC1CC1)OCCO2,train,5,0,1,96134 +pos,POS-C040933,c1cc2c(cc1-c1noc(CC3CCN(C4CCC4)CC3)n1)OCO2,train,8,0,1,262060 +pos,POS-C040934,c1cc2c(cc1CC1NCCc3cc4c(cc31)OCO4)OCO2,train,8,0,1,208336 +pos,POS-C040936,c1cc2c(cc1OC1CCCCO1)nnc1cc(OC3CCCCO3)ccc12,train,5,0,1,337663 +pos,POS-C040937,c1cc2c(s1)CCOC21CCN(Cc2ccc3c(c2)OCCO3)CC1,train,8,0,1,291226 +pos,POS-C040938,c1cc2c3c(c1)[C@H]1CCC[C@H]1CN3CCNC2,train,8,0,1,105635 +pos,POS-C040939,c1cc2nc(c1)CN[C@@H]1CCCC[C@H]1NCCN[C@@H]1CCCC[C@H]1NC2,train,4,0,1,327369 +pos,POS-C040940,c1cc2nsnc2cc1-c1csc(N2CCOCC2)n1,train,5,0,1,38899 +pos,POS-C040941,c1cc2sc(N3CC(N4CC5CCCC5C4)C3)nc2cn1,train,8,0,1,144227 +pos,POS-C040942,c1cc2sc(N3CCN(c4ncnc5c4CCC5)CC3)nc2cn1,train,8,0,1,173516 +pos,POS-C040943,c1cc2sc(NC3CCN(C4CCOCC4)C3)nc2cn1,train,8,0,1,107088 +pos,POS-C040944,c1cc2sc(NCC3(c4ccsc4)CCOCC3)nc2cn1,train,13,0,2,131547 +pos,POS-C040945,c1ccc(-c2[nH]ncc2-c2ccnc3ccccc23)nc1,train,6,0,1,156984 +pos,POS-C040946,c1ccc(-c2cc(-c3cccs3)cc(-c3ccccn3)n2)nc1,train,5,0,1,532370 +pos,POS-C040947,c1ccc(-c2cc(-c3nn4cnnc4s3)c3ccccc3n2)cc1,train,8,0,1,198198 +pos,POS-C040948,c1ccc(-c2cc(CCC3CCNCC3)c3ccccc3n2)cc1,train,5,0,1,337345 +pos,POS-C040949,c1ccc(-c2cc(CN3CCOC4(CCCOC4)C3)[nH]n2)cc1,train,8,0,1,227414 +pos,POS-C040950,c1ccc(-c2cc(N3CCC4(CCO4)CC3)n3ncnc3n2)cc1,train,6,0,1,214505 +pos,POS-C040951,c1ccc(-c2cc(NCc3cccnc3)n3ncnc3n2)cc1,train,8,0,1,160278 +pos,POS-C040953,c1ccc(-c2cc(SCCN3CCOCC3)n3ncnc3n2)cc1,train,16,0,2,177596 +pos,POS-C040954,c1ccc(-c2ccc(-c3nn4c(-c5ccccc5)nnc4s3)o2)cc1,train,5,0,1,238778 +pos,POS-C040955,c1ccc(-c2ccc(-n3nnnc3-c3c[nH]c4ccccc34)cc2)cc1,train,8,0,1,303053 +pos,POS-C040956,c1ccc(-c2ccc(C(c3ccccc3)n3ccnc3)cc2)cc1,train,13,0,1,329328 +pos,POS-C040957,c1ccc(-c2ccc(CNCCCN3CCOCC3)cc2)cc1,train,8,0,1,484503 +pos,POS-C040958,c1ccc(-c2ccc(CNCCNCc3ccc(-c4ccccn4)cc3)cc2)nc1,train,5,0,1,385339 +pos,POS-C040960,c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1,train,8,0,1,361580 +pos,POS-C040962,c1ccc(-c2cn(-c3cccc(N4CCCCC4)n3)nn2)cc1,train,5,0,1,214410 +pos,POS-C040963,c1ccc(-c2cn3c4ccccc4nc3n2CCN2CCCCC2)cc1,train,8,0,1,337967 +pos,POS-C040964,c1ccc(-c2cnc(NC3CCN(C4CC4)CC3)cn2)cc1,train,8,0,1,530904 +pos,POS-C040965,c1ccc(-c2csc(CCNc3ccc4nnnn4n3)n2)cc1,train,8,0,1,512591 +pos,POS-C040967,c1ccc(-c2n[nH]c(C3CCCN(Cc4ccco4)C3)n2)cc1,train,5,0,1,218377 +pos,POS-C040968,c1ccc(-c2n[nH]nc2-c2noc(C3CC4(CC4)C3)n2)cc1,train,8,0,1,124688 +pos,POS-C040969,c1ccc(-c2nc(-c3ccccn3)nc(-c3ccccn3)n2)nc1,train,8,0,1,198550 +pos,POS-C040972,c1ccc(-c2nc(CCNc3ncnc4[nH]ncc34)co2)cc1,train,8,0,1,461619 +pos,POS-C040973,c1ccc(-c2nc(COc3cccc(-n4cnnn4)c3)cs2)cc1,train,5,0,1,158214 +pos,POS-C040976,c1ccc(-c2nc3cc(-c4noc(C5CCOC5)n4)ccc3o2)cc1,train,4,0,1,240339 +pos,POS-C040978,c1ccc(-c2nc3nc4c(c(Nc5ccc6c(c5)OCO6)n3n2)CCCC4)cc1,train,6,0,1,489239 +pos,POS-C040979,c1ccc(-c2nc3nccc(-c4ccc5c(c4)OCO5)n3n2)cc1,train,6,0,1,198503 +pos,POS-C040980,c1ccc(-c2nc3nccc(-c4cccc5ccccc45)n3n2)cc1,train,7,0,1,302649 +pos,POS-C040981,c1ccc(-c2ncc(CN3CCCC(n4cncn4)C3)o2)cc1,train,5,0,1,176812 +pos,POS-C040982,c1ccc(-c2nccn2CCCNc2ncnc3ncccc23)cc1,train,13,0,2,247395 +pos,POS-C040983,c1ccc(-c2nn(-c3ccccc3)cc2-n2nnc3ccccc32)cc1,train,6,0,1,303034 +pos,POS-C040984,c1ccc(-c2nn3c(c2-c2ccnc4cc(OCCN5CCOCC5)ccc24)CCC3)nc1,train,3,0,1,385892 +pos,POS-C040985,c1ccc(-c2nn[nH]n2)c(Nc2cccc3c2CCCC3)c1,train,5,0,1,467570 +pos,POS-C040987,c1ccc(-c2nnc(CSc3ncnc4nc[nH]c34)o2)cc1,train,8,0,1,55801 +pos,POS-C040988,c1ccc(-c2nnc3n2CCCCC3C2CCOCC2)cc1,train,6,0,1,227276 +pos,POS-C040989,c1ccc(-c2nnc3sc(CCCN4CCOCC4)nn23)cc1,train,8,0,1,140413 +pos,POS-C040990,c1ccc(-c2nnc3sc(CCN4CCCCCC4)nn23)cc1,train,8,0,1,469757 +pos,POS-C040991,c1ccc(-c2nnc3sc(Cc4ccc5c(c4)CCCC5)nn23)nc1,train,13,0,2,533142 +pos,POS-C040993,c1ccc(-c2noc(Cc3nc(-c4cccs4)cs3)n2)cc1,train,13,0,1,460743 +pos,POS-C040994,c1ccc(-c2noc(N3CCN(c4ccccn4)CC3)n2)cc1,train,8,0,1,523306 +pos,POS-C040995,c1ccc(-c2oc3ncnc(NC[C@@H]4CCCO4)c3c2-c2ccccc2)cc1,train,7,0,1,491722 +pos,POS-C040996,c1ccc(-c2oncc2CN2CCN(c3ccccn3)CC2)cc1,train,8,0,1,253752 +pos,POS-C040997,c1ccc(-n2c(SCCN3CCCC3)nnc2-c2ccco2)cc1,train,5,0,1,219550 +pos,POS-C040998,c1ccc(-n2ccc(CNc3cnccn3)n2)cc1,train,8,0,1,59714 +pos,POS-C040999,c1ccc(-n2ccnc2)c(CNC2CCOC3(CCCC3)C2)c1,train,8,0,1,266647 +pos,POS-C041002,c1ccc(-n2ncnc2CN2CCOC3(CCOC3)C2)cc1,train,8,0,1,519259 +pos,POS-C041003,c1ccc(-n2nnnc2Oc2cccc(CNC3CCCCCC3)c2)cc1,train,5,0,1,320477 +pos,POS-C041004,c1ccc(-n2nnnc2SCCNCC2CCCCC2)cc1,train,8,0,1,464213 +pos,POS-C041005,c1ccc(-n2nnnc2SCCNCc2ccc(OCc3cccs3)cc2)cc1,train,5,0,1,311801 +pos,POS-C041006,c1ccc(-n2nnnc2SCCNCc2ccccn2)cc1,train,8,0,1,458021 +pos,POS-C041008,c1ccc(C(=N/N=C2/N=Nc3ccccc32)c2ccccc2)cc1,train,5,0,1,274131 +pos,POS-C041009,c1ccc(C(OC2CCNCC2)c2ccccn2)cc1,train,8,0,1,179634 +pos,POS-C041011,c1ccc(C2(c3nc(-c4ccncn4)no3)CCNCC2)cc1,train,5,0,1,523107 +pos,POS-C041012,c1ccc(C2=NN(c3ccccc3)C3c4ccccc4CC23)cc1,train,7,0,1,329341 +pos,POS-C041015,c1ccc(C2=Nn3c(nnc3-c3nc4ccccc4s3)SC2)cc1,train,5,0,1,156266 +pos,POS-C041016,c1ccc(C2CC2)c(OCC2=NCCN2)c1,train,8,0,1,451853 +pos,POS-C041018,c1ccc(C2CN3CCSC3=N2)cc1,train,16,0,1,13560 +pos,POS-C041019,c1ccc(CC2=NCCN2)cc1,train,14,0,1,2577 +pos,POS-C041020,c1ccc(CC2CCN(c3nnnn3-c3ccccc3)CC2)cc1,train,8,0,1,534488 +pos,POS-C041022,c1ccc(CCCN2CCN(c3cc(-n4cccn4)ncn3)CC2)cc1,train,8,0,1,293477 +pos,POS-C041025,c1ccc(CCN2CCN(c3nc4cnccc4s3)CC2)cc1,train,5,0,1,219629 +pos,POS-C041027,c1ccc(CCc2nc(-c3ccnc(N4CCOCC4)c3)no2)cc1,train,7,0,1,254060 +pos,POS-C041028,c1ccc(CCc2nc3nccc(-c4ccc5c(c4)OCCCO5)n3n2)cc1,train,6,0,1,331847 +pos,POS-C041029,c1ccc(CCc2nc3nccc(-c4ccsc4)n3n2)cc1,train,6,0,1,465954 +pos,POS-C041031,c1ccc(CCc2nn3c(CN4CCCCC4)nnc3s2)cc1,train,8,0,1,469765 +pos,POS-C041032,c1ccc(CCc2nn3c(Cc4ccccc4)nnc3s2)cc1,train,8,0,1,204972 +pos,POS-C041033,c1ccc(CCc2nnc3sc(-c4cc5ccccc5o4)nn23)cc1,train,5,0,1,477742 +pos,POS-C041034,c1ccc(CCc2nnc3sc(-c4cccs4)nn23)cc1,train,8,0,1,84421 +pos,POS-C041035,c1ccc(CCn2c(-c3ccco3)nc3nc4ccccc4nc32)cc1,train,8,0,1,303737 +pos,POS-C041036,c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1,train,16,0,1,175144 +pos,POS-C041038,c1ccc(CN2CC3(CCCN3)C2)cc1,train,5,0,1,508224 +pos,POS-C041040,c1ccc(CN2CC3CN(c4nc5cnccc5s4)CC3C2)cc1,train,8,0,1,254345 +pos,POS-C041041,c1ccc(CN2CC3CN(c4ncnc5[nH]ncc45)CC3C2)cc1,train,8,0,1,219644 +pos,POS-C041042,c1ccc(CN2CCC(COc3ccc(C4CC4)nn3)CC2)nc1,train,5,0,1,264868 +pos,POS-C041043,c1ccc(CN2CCC(Nc3ccc4nnnn4n3)CC2)cc1,train,8,0,1,140577 +pos,POS-C041044,c1ccc(CN2CCC(Nc3ncnc4ccccc34)CC2)cc1,train,8,0,1,287475 +pos,POS-C041049,c1ccc(CN2CCN(C3CCCSc4ccccc43)CC2)cc1,train,5,0,1,488330 +pos,POS-C041050,c1ccc(CN2CCN(c3ccc(-n4cccn4)nn3)CC2)nc1,train,8,0,1,177786 +pos,POS-C041051,c1ccc(CN2CCN(c3ccc4c(c3)Cc3ccccc3-4)CC2)cc1,train,5,0,1,365288 +pos,POS-C041052,c1ccc(CN2CCN(c3nc(N4CCOCC4)c4nccnc4n3)CC2)cc1,train,8,0,1,320836 +pos,POS-C041053,c1ccc(CNCc2ccc(CN3CCCNCCNCCCNCC3)cc2)nc1,train,8,0,1,549948 +pos,POS-C041054,c1ccc(CNc2c(-c3ccccc3)nc3ncccn23)cc1,train,8,0,1,241934 +pos,POS-C041055,c1ccc(CNc2ccc(-c3nc4ncccc4o3)cc2)nc1,train,6,0,1,200507 +pos,POS-C041056,c1ccc(CNc2nc(-c3ccc4nsnc4c3)cs2)cc1,train,16,0,2,117737 +pos,POS-C041057,c1ccc(CNc2nc(-c3cccc(-n4cnnn4)c3)cs2)cc1,train,5,0,1,160436 +pos,POS-C041058,c1ccc(CNc2nc(N3CCN(Cc4ccccc4)CC3)nc3nccnc23)cc1,train,8,0,1,366794 +pos,POS-C041059,c1ccc(CNc2nc(N3CCOc4ccccc43)nc3c2CCCC3)cc1,train,6,0,1,353660 +pos,POS-C041060,c1ccc(CNc2nc(NCc3ccccc3)c3ccccc3n2)cc1,train,8,0,1,331791 +pos,POS-C041062,c1ccc(CNc2ncnc3scc(-c4cccs4)c23)nc1,train,8,0,1,117729 +pos,POS-C041065,c1ccc(COc2ccc(-c3nc4ccccc4[nH]3)cc2)cc1,train,7,0,1,275440 +pos,POS-C041066,c1ccc(COc2ccc(-c3noc(CN4CCCC4)n3)cc2)cc1,train,8,0,1,284986 +pos,POS-C041067,c1ccc(COc2cccc(CNCC3CCNCC3)c2)cc1,train,8,0,1,484477 +pos,POS-C041068,c1ccc(COc2cccc(CNCCCn3ccnc3)c2)cc1,train,8,0,1,289357 +pos,POS-C041069,c1ccc(COc2cccc(CNCc3cccs3)c2)cc1,train,8,0,1,251154 +pos,POS-C041070,c1ccc(COc2ccccc2CNC2CN3CCC2CC3)cc1,train,8,0,1,321557 +pos,POS-C041071,c1ccc(CSc2ccc3nnc(-c4ccccc4)n3n2)cc1,train,5,0,1,200939 +pos,POS-C041072,c1ccc(CSc2nnc(Cn3nnc4ccccc43)n2-c2ccccc2)cc1,train,8,0,1,329621 +pos,POS-C041074,c1ccc(C[C@@H]2COC(C3(C4=N[C@H](Cc5ccccc5)CO4)CCCC3)=N2)cc1,train,8,0,1,378736 +pos,POS-C041075,c1ccc(C[C@H]2COC(CC3=N[C@@H](Cc4ccccc4)CO3)=N2)cc1,train,6,0,1,313090 +pos,POS-C041077,c1ccc(Cc2nc3ccccc3n2CCN2CCOCC2)cc1,train,8,0,1,289298 +pos,POS-C041078,c1ccc(Cc2nn3c(Cn4cnc5ccccc54)nnc3s2)cc1,train,7,0,1,201040 +pos,POS-C041080,c1ccc(Cc2nnc3n2N=C(c2cc4ccccc4o2)CS3)cc1,train,8,0,1,477755 +pos,POS-C041081,c1ccc(Cc2nnc3sc(Cc4noc5ccccc45)nn23)cc1,train,8,0,1,199416 +pos,POS-C041082,c1ccc(Cc2noc(-c3noc4c3CCCC4)n2)cc1,train,5,0,1,123956 +pos,POS-C041083,c1ccc(Cn2c(-c3ccc(OC[C@H](C4CCNCC4)n4c(-c5ccccc5)nc5ccccc54)cc3)nc3ccccc32)cc1,train,5,0,1,419476 +pos,POS-C041086,c1ccc(Cn2c(Sc3ncnc4c3sc3ncccc34)nnc2-c2ccncc2)cc1,train,8,0,1,347569 +pos,POS-C041087,c1ccc(Cn2c3ccccc3n3c(Nc4ccccc4)nnc23)cc1,train,8,0,1,304418 +pos,POS-C041088,c1ccc(Cn2cc(CN(Cc3cn(Cc4ccccc4)nn3)Cc3cn(Cc4ccccc4)nn3)nn2)cc1,train,8,0,1,498030 +pos,POS-C041090,c1ccc(Cn2nnc3c(N4CCCc5ccccc54)ncnc32)cc1,train,8,0,1,537766 +pos,POS-C041091,c1ccc(Cn2nnc3c(Sc4nc5ccccc5o4)ncnc32)cc1,train,7,0,1,198566 +pos,POS-C041092,c1ccc(N2CC3CCN(Cc4ccc5c(c4)OCCO5)C3C2)nc1,train,8,0,1,289581 +pos,POS-C041093,c1ccc(N2CC3CCN(Cc4ccnc5ccccc45)C3C2)nc1,train,8,0,1,313413 +pos,POS-C041094,c1ccc(N2CC3CCN(Cc4csc(C5CC5)n4)C3C2)nc1,train,8,0,1,475729 +pos,POS-C041095,c1ccc(N2CC3CCN(c4ccc5nccn5n4)C3C2)nc1,train,8,0,1,173080 +pos,POS-C041098,c1ccc(N2CC3CCN(c4nccc5ccccc45)C3C2)nc1,train,8,0,1,282822 +pos,POS-C041099,c1ccc(N2CC3CCN(c4nnc(C5CC5)s4)C3C2)nc1,train,8,0,1,140473 +pos,POS-C041100,c1ccc(N2CC3CN(Cc4nnc5n4CCC5)CC3C2)cc1,train,8,0,1,228938 +pos,POS-C041105,c1ccc(N2CCN(Cc3cccnc3N3CCCCC3)CC2)cc1,train,8,0,1,324093 +pos,POS-C041106,c1ccc(N2CCN(Cc3csc4c3CCCC4)CC2)nc1,train,8,0,1,228901 +pos,POS-C041107,c1ccc(N2CCN(Cc3nc4ccccc4[nH]3)CC2)nc1,train,5,0,1,176716 +pos,POS-C041108,c1ccc(N2CCN(N=C3c4ccccc4-c4ccccc43)CC2)nc1,train,8,0,1,331804 +pos,POS-C041109,c1ccc(N2CCN(c3c4c(nc5ncnn35)CCCC4)CC2)cc1,train,6,0,1,534933 +pos,POS-C041110,c1ccc(N2CCN(c3nc(C4CC4)nc4c3CCC4)CC2)cc1,train,5,0,1,484015 +pos,POS-C041111,c1ccc(N2CCN(c3nc(N4CCOCC4)c4nccnc4n3)CC2)cc1,train,8,0,1,290880 +pos,POS-C041112,c1ccc(N2N=C3N(c4ccccc4)C2N3c2ccccc2)cc1,train,5,0,1,275621 +pos,POS-C041113,c1ccc(N=Nc2ccccc2)cc1,train,5,0,1,21933 +pos,POS-C041115,c1ccc(NCC2CCN(c3nc4ccccc4n4nnnc34)C2)nc1,train,8,0,1,473317 +pos,POS-C041116,c1ccc(NCc2ccc(CNc3ccccn3)cc2)nc1,train,15,0,1,211277 +pos,POS-C041117,c1ccc(NCc2ccnc(N3CCCCC3)c2)nc1,train,8,0,1,143197 +pos,POS-C041120,c1ccc(Nc2nc(Cc3ccsc3)cs2)nc1,train,13,0,2,37245 +pos,POS-C041121,c1ccc(Nc2nc(NCc3ccco3)nc3nccnc23)cc1,train,5,0,1,160325 +pos,POS-C041123,c1ccc(Nc2nc3ccccc3n2CCOc2ccccc2)cc1,train,7,0,1,306923 +pos,POS-C041125,c1ccc(OC2CC2)c(Cn2cc(CN3CCOCC3)nn2)c1,train,8,0,1,187701 +pos,POS-C041127,c1ccc(OCC2CCN(c3ncnc4sccc34)C2)nc1,train,8,0,1,128808 +pos,POS-C041129,c1ccc(OCCNCc2ccc(OCc3cccs3)cc2)nc1,train,8,0,1,534037 +pos,POS-C041130,c1ccc(OCCNCc2cccc(Oc3ncccn3)c2)nc1,train,8,0,1,473165 +pos,POS-C041131,c1ccc(OCCSc2nnc3sc4ccccc4n23)cc1,train,8,0,1,119461 +pos,POS-C041132,c1ccc(OCCn2c(CN3CCCCC3)nc3ccccc32)cc1,train,8,0,1,319850 +pos,POS-C041134,c1ccc(OCc2nn3c(-c4cccs4)nnc3s2)cc1,train,8,0,1,55764 +pos,POS-C041136,c1ccc(Oc2cccc(CN3CC(Cn4cncn4)C3)c2)nc1,train,5,0,1,214615 +pos,POS-C041137,c1ccc(Oc2nc(NC3CCCCC3)c3[nH]cnc3n2)cc1,train,8,0,1,176830 +pos,POS-C041138,c1ccc(SCCOCCN2CCc3ccccc3C2)cc1,train,8,0,1,263584 +pos,POS-C041139,c1ccc(SCc2nnc3sc(-c4ccco4)nn23)cc1,train,8,0,1,55756 +pos,POS-C041140,c1ccc(SCc2nnc3sc(-c4cnccn4)nn23)cc1,train,5,0,1,55809 +pos,POS-C041142,c1ccc([C@@H]2COC(C3(C4=N[C@H](c5ccccc5)CO4)CCCC3)=N2)cc1,train,13,0,1,353392 +pos,POS-C041143,c1ccc([C@@H]2C[C@H]2NC2CCNCC2)cc1,train,5,0,1,75246 +pos,POS-C041145,c1ccc([C@H]2COC(CC3=N[C@@H](c4ccccc4)CO3)=N2)cc1,train,5,0,1,246026 +pos,POS-C041146,c1ccc([C@H]2COC(c3cccc(C4=N[C@@H](c5ccccc5)CO4)n3)=N2)cc1,train,5,0,1,348598 +pos,POS-C041147,c1ccc([C@H]2N=C(c3ccc4cccnc4n3)O[C@@H]2c2ccccc2)cc1,train,13,0,1,347928 +pos,POS-C041148,c1ccc2[nH]c(-c3cscn3)nc2c1,train,10,0,1,7130 +pos,POS-C041149,c1ccc2[nH]c(-c3nn4c(CN5CCCCC5)nnc4s3)cc2c1,train,5,0,1,173511 +pos,POS-C041150,c1ccc2[nH]c(CN(Cc3nc4ccccc4[nH]3)Cc3nc4ccccc4[nH]3)nc2c1,train,13,0,1,363339 +pos,POS-C041151,c1ccc2[nH]c(CSc3n[nH]c4nc5ccccc5n34)nc2c1,train,8,0,1,117792 +pos,POS-C041153,c1ccc2[nH]c(N3CCC(COc4ccc(C5CC5)nn4)CC3)nc2c1,train,6,0,1,290342 +pos,POS-C041154,c1ccc2[nH]c(SCc3cn4ccsc4n3)nc2c1,train,13,0,1,36250 +pos,POS-C041155,c1ccc2[nH]cnc2c1,train,5,0,1,432829 +pos,POS-C041156,c1ccc2c(-c3cnn4cc(-c5ccc(N6CCNCC6)cc5)cnc34)ccnc2c1,train,7,0,1,374620 +pos,POS-C041157,c1ccc2c(-c3nc(C4CCOCC4)cs3)n[nH]c2c1,train,8,0,1,91006 +pos,POS-C041158,c1ccc2c(-c3nccs3)c[nH]c2c1,train,5,0,1,20240 +pos,POS-C041159,c1ccc2c(-c3nn4c(C5CCCCC5)nnc4s3)c[nH]c2c1,train,13,0,1,169294 +pos,POS-C041160,c1ccc2c(-c3nn4c(CN5CCOCC5)nnc4s3)c[nH]c2c1,train,5,0,1,517024 +pos,POS-C041161,c1ccc2c(-c3nnc(C4CC4)o3)nnc(NC3CCCCC3)c2c1,train,13,0,1,256916 +pos,POS-C041162,c1ccc2c(-c3noc(C4CCOC4)n3)n[nH]c2c1,train,5,0,1,38820 +pos,POS-C041163,c1ccc2c(CC3=NCCN3)cccc2c1,train,16,0,1,61427 +pos,POS-C041165,c1ccc2c(CCNc3ccc(Nc4ccncc4)cc3)c[nH]c2c1,train,7,0,1,308879 +pos,POS-C041166,c1ccc2c(CNCCc3c[nH]c4ccccc34)cccc2c1,train,8,0,1,308416 +pos,POS-C041167,c1ccc2c(CSc3ncnc4nc[nH]c34)cccc2c1,train,8,0,1,117721 +pos,POS-C041168,c1ccc2c(N3CCC(COc4cnccn4)CC3)ccnc2c1,train,8,0,1,253688 +pos,POS-C041169,c1ccc2c(N3CCCC(COc4ccncc4)C3)ncnc2c1,train,8,0,1,253760 +pos,POS-C041171,c1ccc2c(N3CCN(c4ccc(C5CC5)nn4)CC3)ccnc2c1,train,8,0,1,285166 +pos,POS-C041172,c1ccc2c(N3CCN(c4ccnc(C5CC5)n4)CC3)nsc2c1,train,5,0,1,529814 +pos,POS-C041173,c1ccc2c(N3CCN(c4nccn5nccc45)CC3)nsc2c1,train,8,0,1,165732 +pos,POS-C041181,c1ccc2c(c1)CCCC2Nc1ncnc2c1ncn2C1CC1,train,8,0,1,214423 +pos,POS-C041183,c1ccc2c(c1)CCN(c1nc3cc4c(cc3s1)OCO4)C2,train,7,0,1,465849 +pos,POS-C041184,c1ccc2c(c1)CSc1ccccc1C2CNC1=NCCN1,train,5,0,1,529717 +pos,POS-C041185,c1ccc2c(c1)C[C@H]1NCCc3cc4c(c-2c31)OCO4,train,5,0,1,162986 +pos,POS-C041186,c1ccc2c(c1)C[C@H]1OC(C3(C4=N[C@H]5c6ccccc6C[C@H]5O4)CC3)=N[C@@H]21,train,13,0,1,349123 +pos,POS-C041187,c1ccc2c(c1)N=C(N1CCNCC1)c1ccccc1N2,train,5,0,1,171871 +pos,POS-C041188,c1ccc2c(c1)N=C(NNC1=Nc3ccccc3SC1)CS2,train,8,0,1,121756 +pos,POS-C041189,c1ccc2c(c1)OCC(CN1CCCCC1)O2,train,8,0,1,74567 +pos,POS-C041190,c1ccc2c(c1)OCC(Cc1noc([C@@H]3C[C@H]4CC[C@@H]3O4)n1)O2,train,5,0,1,171593 +pos,POS-C041191,c1ccc2c(c1)OCC(c1nn3c(C4CCCCC4)nnc3s1)O2,train,8,0,1,172374 +pos,POS-C041193,c1ccc2c(c1)OCC(c1nn3c(Cn4nnc5ccccc54)nnc3s1)O2,train,8,0,1,199434 +pos,POS-C041194,c1ccc2c(c1)OCC(c1noc(CC3CCNCC3)n1)O2,train,8,0,1,138473 +pos,POS-C041195,c1ccc2c(c1)OCCC2c1nc(-c2ccc3nc[nH]c3c2)no1,train,5,0,1,200550 +pos,POS-C041196,c1ccc2c(c1)Sc1ccccc1N2CC1CN2CCC1CC2,train,16,0,1,287403 +pos,POS-C041198,c1ccc2c(c1)[nH]c1nc(SCCN3CCOCC3)nnc12,train,8,0,1,97606 +pos,POS-C041199,c1ccc2c(c1)ccc1nnc(SCCN3CCOCC3)n12,train,8,0,1,518153 +pos,POS-C041200,c1ccc2c(c1)nc1[nH]nc(SCCSc3n[nH]c4nc5ccccc5n34)n12,train,4,0,1,201058 +pos,POS-C041201,c1ccc2c(c1)ncn2C1CN(Cc2ccc3c(c2)OCCO3)C1,train,8,0,1,249287 +pos,POS-C041202,c1ccc2c(c1)ncn2C1CN(c2cc(C3CCC3)ncn2)C1,train,8,0,1,214444 +pos,POS-C041203,c1ccc2c(c1)ncn2C1CN(c2ncnc3cnccc23)C1,train,5,0,1,160294 +pos,POS-C041204,c1ccc2c(c1)ncn2CC1CCCN1c1cc(N2CCCCC2)ncn1,train,8,0,1,322222 +pos,POS-C041205,c1ccc2c(c1)ncn2CCc1noc(C2CCC2)n1,train,8,0,1,94003 +pos,POS-C041206,c1ccc2c3ccn4cc5c(cc4c-3nc2c1)CCCC5,train,8,0,1,241468 +pos,POS-C041207,c1ccc2cc(CN3CCN(c4ccncn4)CC3)ccc2c1,train,8,0,1,253447 +pos,POS-C041208,c1ccc2cc([C@]34CNC[C@H]3C4)ccc2c1,train,8,0,1,90340 +pos,POS-C041209,c1ccc2cnccc2c1,train,8,0,1,444741 +pos,POS-C041211,c1ccc2nc(CNCc3ccc4ccccc4n3)ccc2c1,train,8,0,1,481496 +pos,POS-C041213,c1ccc2nc(N3CCC(N4CCNCC4)C3)cnc2c1,train,5,0,1,146216 +pos,POS-C041214,c1ccc2nc(N3CCN(c4cc(C5CCC5)ncn4)CC3)cnc2c1,train,8,0,1,287992 +pos,POS-C041215,c1ccc2nc(N3CCN(c4nsc5ccccc45)CC3)cnc2c1,train,8,0,1,533147 +pos,POS-C041216,c1ccc2oc(-c3nn4c(CN5CCOCC5)nnc4s3)cc2c1,train,5,0,1,124756 +pos,POS-C041217,c1ccc2oc(-c3nnc4sc(CN5CCCCCC5)nn34)cc2c1,train,8,0,1,215216 +pos,POS-C041218,c1ccc2oc(C3CCCN(Cc4nnc5n4CCC5)C3)nc2c1,train,8,0,1,222074 +pos,POS-C041219,c1ccc2oc(C3CCCN(c4ccc5nncn5n4)C3)nc2c1,train,6,0,1,467140 +pos,POS-C041220,c1ccc2oc(C3CCCN(c4ccnc(C5CC5)n4)C3)nc2c1,train,6,0,1,253826 +pos,POS-C041221,c1ccc2oc(C3CCCN(c4nc5ccccc5o4)C3)nc2c1,train,8,0,1,533064 +pos,POS-C041222,c1ccc2oc(C3CCCN(c4nc5cnccc5s4)C3)nc2c1,train,8,0,1,204930 +pos,POS-C041223,c1ccc2oc(C3CCCN(c4ncnc5c4CCC5)C3)nc2c1,train,4,0,1,253797 +pos,POS-C041224,c1ccc2oc(N3CCC(COc4ccc(C5CC5)nn4)C3)nc2c1,train,8,0,1,253943 +pos,POS-C041226,c1ccc2oc(N3CCN(Cc4cn5ccccc5n4)CC3)nc2c1,train,8,0,1,250135 +pos,POS-C041228,c1ccc2oc(N3CCN(Cc4nnc5n4CCC5)CC3)nc2c1,train,5,0,1,525137 +pos,POS-C041229,c1ccc2oc(N3CCN(c4nc5cnccc5s4)CC3)nc2c1,train,6,0,1,162859 +pos,POS-C041230,c1ccc2oc(N3CCN(c4ncnc5c4CCCC5)CC3)nc2c1,train,8,0,1,257068 +pos,POS-C041231,c1ccc2oc(N3CCN(c4nnc(C5CC5)s4)CC3)nc2c1,train,5,0,1,132180 +pos,POS-C041232,c1ccc2sc(N3CCN(Cc4cc(C5CC5)on4)CC3)nc2c1,train,8,0,1,219526 +pos,POS-C041236,c1cn(-c2cc(N3CCN(c4cc(C5CC5)ncn4)CC3)ncn2)cn1,train,8,0,1,219811 +pos,POS-C041241,c1cnc(-c2ccnc(NC3CCC4CCCCC4C3)n2)cn1,train,8,0,1,228909 +pos,POS-C041245,c1cnc(N2CC3CN(c4nc5ccccc5o4)CC3C2)nc1,train,8,0,1,523322 +pos,POS-C041246,c1cnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc1,train,16,0,1,462766 +pos,POS-C041247,c1cnc(N2CCN(c3cc(-n4ccnc4)ncn3)CC2)nc1,train,8,0,1,513428 +pos,POS-C041248,c1cnc(N2CCN(c3nn4nnnc4c4ccccc34)CC2)nc1,train,8,0,1,124981 +pos,POS-C041249,c1cnc(N2CCOCC2)c(CN2CCC(c3cnccn3)C2)c1,train,5,0,1,229013 +pos,POS-C041250,c1cnc(NCc2ccc(CNc3ncccn3)cc2)nc1,train,5,0,1,128851 +pos,POS-C041251,c1cnc(OCC2CCCN(C3Cc4ccccc4C3)C2)nc1,train,8,0,1,261839 +pos,POS-C041252,c1cnc(OCC2CCCN(Cc3ccc4nccnc4c3)C2)cn1,train,8,0,1,257002 +pos,POS-C041253,c1cnc(OCC2CCCN(c3ccnc(C4CC4)n3)C2)nc1,train,8,0,1,184447 +pos,POS-C041254,c1cnc(OCC2CCCN(c3ncnc4ncccc34)C2)nc1,train,8,0,1,173227 +pos,POS-C041255,c1cnc(OCC2CCCN(c3nnc(C4CC4)s3)C2)nc1,train,9,0,1,104303 +pos,POS-C041256,c1cnc(OCC2CCN(c3cc(C4CCC4)ncn3)CC2)cn1,train,8,0,1,229125 +pos,POS-C041257,c1cnc(OCC2CCN(c3ccc4ccccc4n3)CC2)nc1,train,8,0,1,253768 +pos,POS-C041258,c1cnc(OCC2CCN(c3ccnc(C4CC4)n3)CC2)cn1,train,8,0,1,184394 +pos,POS-C041259,c1cnc(OCC2CCN(c3ncnc4sc5c(c34)CCC5)CC2)cn1,train,5,0,1,257499 +pos,POS-C041261,c1cnc2[nH]cc(Cc3nc(-c4ccnc(N5CCCC5)c4)no3)c2c1,train,8,0,1,247461 +pos,POS-C041262,c1cnc2c(CN3CCCC(Cn4nccn4)C3)ccnc2n1,train,13,0,2,140536 +pos,POS-C041263,c1cnc2c(N3CCCCC3)nc(NCc3ccc4c(c3)OCO4)nc2n1,train,5,0,1,254422 +pos,POS-C041264,c1cnc2c(c1)CN(c1ncnc3sc4c(c13)CCCC4)CCO2,train,8,0,1,211787 +pos,POS-C041265,c1cnc2c(c1)COC21CCNCC1,train,8,0,1,504570 +pos,POS-C041266,c1cnc2c(c1)ccc1cccnc12,train,32,0,1,34775 +pos,POS-C041267,c1cnc2cc3c(cc2n1)C1CNCC3C1,train,23,0,1,40234 +pos,POS-C041268,c1cnc2nc(-c3ccc(NCc4ccc5c(c4)OCO5)cc3)oc2c1,train,6,0,1,274809 +pos,POS-C041270,c1cnc2nc(C3CCN(Cc4cc(C5CC5)on4)CC3)ccc2c1,train,9,0,1,539464 +pos,POS-C041272,c1cnc2nc(C3CCN(c4ccnc(C5CC5)n4)CC3)ccc2c1,train,5,0,1,285156 +pos,POS-C041273,c1cnc2nc(C3CCN(c4nc5cnccc5s4)CC3)ccc2c1,train,8,0,1,533160 +pos,POS-C041275,c1cnc2nc(C3CCN(c4nccn5nccc45)CC3)ccc2c1,train,10,0,1,247425 +pos,POS-C041276,c1cnc2nc(C3CCN(c4nnc(C5CC5)s4)CC3)ccc2c1,train,13,0,1,529801 +pos,POS-C041277,c1cnc2ncnc(NCC(c3ccsc3)N3CCOCC3)c2c1,train,8,0,1,177711 +pos,POS-C041278,c1cnc2ncnc(NCC(c3ccsc3)n3cccn3)c2c1,train,8,0,1,121803 +pos,POS-C041279,c1cncc(-c2ccc(SCc3cn4ccccc4n3)nn2)c1,train,16,0,2,158240 +pos,POS-C041281,c1cncc(-c2cn3nc(N4CCOC5(CCCCC5)C4)sc3n2)c1,train,7,0,1,222412 +pos,POS-C041282,c1cncc(-c2cn[nH]n2)c1,train,5,0,1,432905 +pos,POS-C041283,c1cncc(-c2nc3c(c(N4CCc5cn[nH]c5C4)n2)CCC3)c1,train,6,0,1,211919 +pos,POS-C041284,c1cncc(-c2nc3c(c(NCc4nc(C5CC5)no4)n2)CCC3)c1,train,8,0,1,211972 +pos,POS-C041285,c1cncc(-c2nc3cc(NCc4cccs4)ccc3o2)c1,train,13,0,2,158091 +pos,POS-C041286,c1cncc(C2=NCCC2)c1,train,6,0,1,439471 +pos,POS-C041287,c1cncc(C2CCCCN2)c1,train,16,0,1,4312 +pos,POS-C041289,c1cncc(CN2CCC(n3ncc4c(N5CCOCC5)nc(-c5ccc6[nH]ccc6c5)nc43)CC2)c1,train,4,0,1,398929 +pos,POS-C041290,c1cncc(CNc2ccc(-c3cn4ccccc4n3)cc2)c1,train,8,0,1,241895 +pos,POS-C041291,c1cncc(CNc2cccc(-c3nc4ccccc4[nH]3)c2)c1,train,8,0,1,241918 +pos,POS-C041292,c1cncc(OC2CCN(Cc3n[nH]c4c3COCC4)C2)c1,train,8,0,1,519212 +pos,POS-C041293,c1cncc(Oc2ccc(-c3noc(C4CCCN(c5cnccn5)C4)n3)cc2)c1,train,8,0,1,332056 +pos,POS-C041294,c1cncc([C@@H]2CCCCN2)c1,train,8,0,1,4328 +pos,POS-C041295,c1cncc([C@H]2C[C@@H]2Nc2ncnc3ccccc23)c1,train,5,0,1,121451 +pos,POS-C041297,c1cnn(-c2cc(N3CCN(c4ccc5nncn5n4)CC3)ncn2)c1,train,13,0,2,126887 +pos,POS-C041298,c1cnn(-c2cc(N3CCN(c4nccn5nccc45)CC3)ncn2)c1,train,8,0,1,169364 +pos,POS-C041299,c1cnn(-c2cc(N3CCN(c4ncnc5[nH]ccc45)CC3)ncn2)c1,train,5,0,1,169372 +pos,POS-C041300,c1cnn(-c2ccc(N3CCN(c4nccs4)CC3)nn2)c1,train,5,0,1,64730 +pos,POS-C041302,c1coc(-c2ccc(N3CCN(c4nncs4)CC3)nn2)c1,train,8,0,1,62216 +pos,POS-C041304,c1coc(-c2ncn[nH]2)c1,train,8,0,1,557565 +pos,POS-C041306,c1coc(-c2nn3c(-c4ccco4)nnc3s2)c1,train,13,0,1,19503 +pos,POS-C041307,c1coc(-c2nn3c(Cn4nnc5ccccc54)nnc3s2)c1,train,10,0,1,80809 +pos,POS-C041308,c1coc(-c2nnc3sc(-c4ccc5ccccc5c4)nn23)c1,train,5,0,1,155781 +pos,POS-C041312,c1coc(CNc2ncnc3nc[nH]c23)c1,train,5,0,1,447604 +pos,POS-C041313,c1coc(Cn2ccnc2SCC2COc3ccccc3O2)c1,train,8,0,1,466612 +pos,POS-C041317,c1csc(-c2nn3c(CN4CCCCCC4)nnc3s2)c1,train,8,0,1,510424 +pos,POS-C041318,c1csc(-c2nnc3sc(-c4cc5ccccc5o4)nn23)c1,train,5,0,1,515462 +pos,POS-C041320,c1csc(C2CCN(CCNc3ncnc4cnccc34)CC2)c1,train,8,0,1,222451 +pos,POS-C041321,c1csc(C2CCN(c3ncnc4[nH]ccc34)CC2)n1,train,6,0,1,454267 +pos,POS-C041323,c1csc(COc2ccc(CNCC3CCCO3)cc2)c1,train,5,0,1,185372 +pos,POS-C041324,c1csc(COc2ccc(CNCCN3CCOCC3)cc2)c1,train,8,0,1,531408 +pos,POS-C041325,c1nc(C2CC2)cc(N2CCC(N3CCc4sccc4C3)CC2)n1,train,8,0,1,265898 +pos,POS-C041326,c1nc(C2CCC2)cc(N2CCN(c3ncnc4cc[nH]c34)CC2)n1,train,8,0,1,222490 +pos,POS-C041327,c1nc(CCc2nc(-c3ccc4c(c3)OCO4)no2)cs1,train,5,0,1,56681 +pos,POS-C041329,c1nc(N2CCC(CCN3CCOCC3)CC2)c2cn[nH]c2n1,train,8,0,1,521237 +pos,POS-C041330,c1nc(N2CCC(c3nncn3C3CC3)CC2)c2ccsc2n1,train,5,0,1,462803 +pos,POS-C041331,c1nc(N2CCCC2)cc(N2CCCC2c2ccc3c(c2)OCCO3)n1,train,7,0,1,293119 +pos,POS-C041332,c1nc(NC2CCC(N3CCOCC3)CC2)c2c(C3CCOCC3)c[nH]c2n1,train,5,0,1,326527 +pos,POS-C041335,c1nc(NC2CCN(C3CCOCC3)C2)cc(C2CCC2)n1,train,8,0,1,195783 +pos,POS-C041336,c1nc(OCC2CCN(CC3CCOC3)CC2)cc(C2CC2)n1,train,8,0,1,235902 +pos,POS-C041339,c1nc2c(c(NC3CCN(C4CCOCC4)C3)n1)CCCC2,train,7,0,1,195799 +pos,POS-C041341,c1nc2n(n1)CC(NCc1ccc(C3CCC3)cc1)CC2,train,5,0,1,187355 +pos,POS-C041343,c1ncc(-c2ccc(CN3CC(Cn4cncn4)C3)cc2)cn1,train,8,0,1,173088 +pos,POS-C041346,c1nnc(N2CCC(COc3ccc(C4CC4)nn3)CC2)s1,train,9,0,1,104357 +pos,POS-C041347,c1nnc(N2CCCCC2)c2c1Sc1c(cnnc1N1CCCCC1)S2,train,5,0,1,226494 +pos,POS-C041348,c1sc(N2CCOCC2)nc1-c1nnc2n1CCCC2,train,6,0,1,47590 +pos,POS-C000008,Brc1cc2ncnc(NCCN3CCOCC3)c2s1,val,8,1,1,27316 +pos,POS-C000011,Brc1ccc(-c2ccnc3nc(-c4ccco4)nn23)s1,val,5,1,1,54000 +pos,POS-C000015,Brc1ccc(-c2csc(N3CCCCCC3)n2)cc1,val,6,1,1,94891 +pos,POS-C000030,Brc1ccc(CSc2ccc(-n3cccn3)nn2)cc1,val,5,1,1,55982 +pos,POS-C000043,Brc1ccc2nc(N3CC(COc4cccnc4)C3)ncc2c1,val,8,1,1,160944 +pos,POS-C000049,Brc1ccc2ncnc(NC3CCCCCC3)c2c1,val,8,1,1,98034 +pos,POS-C000061,Brc1cnc(N2CC(n3cnc4ccccc43)C2)nc1,val,5,1,1,453362 +pos,POS-C000062,Brc1cnc(N2CCC(c3ccsc3)CC2)nc1,val,5,1,1,507303 +pos,POS-C000065,Brc1cnc(NCC(c2ccco2)c2ccco2)nc1,val,5,1,1,57004 +pos,POS-C000067,Brc1cnc(NCc2cn(-c3ccncc3)nn2)nc1,val,5,1,1,21483 +pos,POS-C000068,Brc1cnc(OC2(c3nccs3)COC2)nc1,val,10,1,1,7548 +pos,POS-C000075,Brc1cnccc1OC1CCN(C2CCCC2)C1,val,8,1,1,72868 +pos,POS-C000081,Brc1cnn(CC2CN(CC3COCCO3)C2)c1,val,5,1,1,450600 +pos,POS-C000082,Brc1cnn(CC2CN(CCOc3ccccc3)C2)c1,val,8,1,1,458568 +pos,POS-C000114,C#CCOC(=O)[C@@H](C)Oc1ccc(Oc2ncc(Cl)cc2F)cc1,val,5,1,1,157292 +pos,POS-C000116,C#CCO[C@@H]1Cc2ccccc2[C@@H]1NC(=O)[C@@H]1CCCN1,val,16,1,1,179734 +pos,POS-C000125,C#C[C@@]1(O)[C@@H](CO)O[C@@H](n2ccc(N)nc2=O)[C@@H]1O,val,15,1,1,504477 +pos,POS-C000130,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C,val,8,1,1,297258 +pos,POS-C000131,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CC,val,14,1,1,488703 +pos,POS-C000134,C#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=C/C(=N/O)CC[C@@H]4[C@H]3CC[C@@]21CC,val,8,1,1,359865 +pos,POS-C000140,C#Cc1cccc(Nc2ncnc3cc(OC)c(OCCCCCCC(=O)NO)cc23)c1,val,8,1,1,367403 +pos,POS-C000143,C#Cc1cccc(Nc2ncnc3cc4c(cc23)OCCOCCOCCO4)c1,val,29,1,1,332823 +pos,POS-C000149,C(#Cc1ccccc1)CNc1ccc(-n2cncn2)cc1,val,8,1,1,159862 +pos,POS-C000150,C(#Cc1nc2ncccc2nc1OCCN1CCCC1)c1ccccc1,val,8,1,1,308886 +pos,POS-C000152,C(=N/NC1=NCCN1)\c1c2ccccc2c(/C=N/NC2=NCCN2)c2ccccc12,val,3,1,1,334812 +pos,POS-C000171,C/C(=C\C(=O)Nc1ccccc1C(=O)O)c1ccc2ccccc2c1,val,5,1,1,304559 +pos,POS-C000178,C/C(=C\CNc1ncnc2nc[nH]c12)CO,val,16,1,1,446998 +pos,POS-C000179,C/C(=C\CO)CC/C=C(\C)C(=O)O[C@H]1[C@H](OC2OC=C(C(=O)O)C3CCC(C)(O)C23)O[C@H](CO)[C@@H](O)[C@@H]1O,val,5,1,1,551823 +pos,POS-C000193,C/C(=N\NC(=O)C1C2CCCCC21)c1ccc(Br)cc1,val,5,1,1,136494 +pos,POS-C000216,C/C(=N\NC(=O)c1cc(C(C)C)cc(C(C)C)c1O)c1ccco1,val,5,1,1,264203 +pos,POS-C000218,C/C(=N\NC(=O)c1ccc(-c2ccccc2)cc1)c1ccco1,val,8,1,1,241539 +pos,POS-C000224,C/C(=N\NC(=O)c1cccc(F)c1)c1ccc2c(c1)OCO2,val,8,1,1,119150 +pos,POS-C000257,C/C(CC(=O)Nc1ccc(I)cc1)=N\NC(=O)c1cccnc1,val,5,1,1,123808 +pos,POS-C000273,C/C=C(/C)C(=O)OC(COc1c2occc2cc2ccc(=O)oc12)C(C)(C)O,val,5,1,1,542310 +pos,POS-C000276,C/C=C(/C)C(=O)O[C@H]1C(C)=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]12O)[C@H]1[C@@H](C[C@H]3C)C1(C)C,val,15,1,1,381921 +pos,POS-C000288,C/C=C(\C)C(=O)OCC1OC(OC2OC(COC(=O)/C(C)=C/C)C(OC3OC(CO)C(OC(=O)/C(C)=C/C)C(OC(=O)/C(C)=C/C)C3O)C(O)C2O)C(O)C(O)C1OC1OC(CO)C(OC(=O)/C(C)=C/C)C(OC(=O)/C(C)=C/C)C1O,val,4,1,1,557018 +pos,POS-C000289,C/C=C(\C)C(=O)O[C@@H]1[C@@H](C)[C@]2(O)[C@@H]3C=C(C)C(=O)[C@H]3CC(CO)=C[C@H]2C2C(C)(C)[C@@]21OC(=O)C(C)CC,val,5,1,1,407033 +pos,POS-C000313,C/C=C/C=C/C=C/C(=O)O[C@@H]1[C@@H](OC)C2=C(C(=O)N(C(CCC(=O)O)C(=O)O)C2)[C@@]2(C)CCCC(C)(C)[C@H]12,val,8,1,1,553616 +pos,POS-C000320,C/C=C/CCCCC(=O)C(C)C(=O)N1CCCC1CO,val,8,1,1,154760 +pos,POS-C000331,C/C=C1/CN2CC[C@]34C(=Nc5ccccc53)[C@@H]2C[C@@H]1[C@H]4C(=O)OC,val,6,1,1,286852 +pos,POS-C000332,C/C=C1/CN2CCc3c([nH]c4ccccc34)[C@@H]2C[C@@H]1/C(=C/OC)C(=O)OC,val,8,1,1,340807 +pos,POS-C000337,C/C=C1\C(=O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,val,5,1,1,488735 +pos,POS-C000354,C1CCC(n2nnnc2N2CCC(C3CC3)C2)CC1,val,8,1,1,78741 +pos,POS-C000374,C=C(C)C(=O)O[C@H]1[C@@H]2[C@H](C)C(=O)O[C@@H]2C[C@@H](C)[C@@H]2C=CC(=O)[C@]21C,val,5,1,1,266290 +pos,POS-C000375,C=C(C)C(CC=C(C)C)Cc1c(O)cc(O)c2c1OC(c1ccc(O)cc1OC)CC2=O,val,8,1,1,387622 +pos,POS-C000376,C=C(C)C(O)C(O)c1c(OC)ccc2ccc(=O)oc12,val,5,1,1,513467 +pos,POS-C000389,C=C(C)CSc1nnc2c(n1)[nH]c1ccccc12,val,8,1,1,38920 +pos,POS-C000392,C=C(C)[C@@H](O)Cc1c(OC)cc2oc(=O)ccc2c1OC,val,8,1,1,136315 +pos,POS-C000398,C=C(C)[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12,val,5,1,1,500496 +pos,POS-C000403,C=C(C)[C@H](CC=C(C)C)Cc1c(O)cc(O)c2c1O[C@H](c1ccc(O)cc1OC)CC2=O,val,8,1,1,387630 +pos,POS-C000404,C=C(C)[C@H](CC=C(C)C)Cc1c(O)cc(OC)c2c1O[C@H](c1ccc(O)cc1O)CC2=O,val,5,1,1,387575 +pos,POS-C000408,C=C(C)[C@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(OC)c(OC)cc4[C@@H]2C3=O)O1,val,5,1,1,351705 +pos,POS-C000420,C=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)C[C@@H]1CC#N,val,5,1,1,410551 +pos,POS-C000422,C=C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C,val,16,1,1,428284 +pos,POS-C000423,C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)[C@@H](OCCCO)[C@@H]1O,val,5,1,1,498349 +pos,POS-C000427,C=C1C(=O)OC2CC(C)=C(C(C)CCCOC(C)=O)C(OC(=O)CC(C)CC)C12,val,5,1,1,360886 +pos,POS-C000429,C=C1C(=O)OC[C@@H]1C/C=C(\C)CC1CC(C)C(=O)O1,val,8,1,1,107517 +pos,POS-C000442,C=C1C/C(=C/C)C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@]1(C)O)[C@H]23,val,8,1,1,230014 +pos,POS-C000446,C=C1C2CC3(C1O)C1CC4C5(C)CCC(O)C4(C1N(CC)C5)C3CC2O,val,7,1,1,346557 +pos,POS-C000449,C=C1CC23C[C@H]4[C@@H]5[C@@]6(C)C[C@H](OC(C)=O)C[C@]57C(N4C6)[C@@]2(O)[C@H](OC(C)=O)[C@H]1[C@@H](O)[C@H]37,val,6,1,1,371232 +pos,POS-C000455,C=C1CCN(C(=O)c2ccc(OC)c(S(=O)(=O)N(C)C)c2)CC1,val,8,1,1,463949 +pos,POS-C000461,C=C1CC[C@H]2[C@@H](/C=C(/C)C(=O)[C@@]3(OC(C)=O)C[C@H](C)[C@H](OC(=O)Cc4ccccc4)[C@@H]3C1OC(C)=O)C2(C)C,val,5,1,1,411146 +pos,POS-C000469,C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]2CC[C@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C3,val,5,1,1,422332 +pos,POS-C000475,C=C1O[C@@](CO)(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,val,5,1,1,14558 +pos,POS-C000477,C=C1[C@@H](C)[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23OC(=O)/C=C/[C@H](O)CCC[C@@H](C)C/C=C/[C@H]3[C@@H]1O,val,5,1,1,403877 +pos,POS-C000479,C=C1[C@H](CO)[C@@H](O)C[C@@H]1n1cnc2c(=O)nc(N)[nH]c21,val,13,1,1,450227 +pos,POS-C000483,C=C1c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12,val,13,1,1,334395 +pos,POS-C000491,C=CC(=O)N1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1,val,16,1,1,376026 +pos,POS-C000497,C=CC(=O)N1CCC[C@H](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1,val,24,1,1,376104 +pos,POS-C000499,C=CC(=O)N1CCN(CCCn2c(=O)c(-c3c(Cl)c(OC)cc(OC)c3Cl)cc3cnc(NC)nc32)CC1,val,5,1,1,387089 +pos,POS-C000502,C=CC(=O)N1CCN(c2ncnc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1,val,18,1,1,303913 +pos,POS-C000505,C=CC(=O)N1C[C@H](COc2nc(Nc3cnn(C)c3)nc3[nH]cc(Cl)c23)[C@@H](OC)C1,val,5,1,1,258152 +pos,POS-C000515,C=CC(=O)Nc1cc(Nc2nccc(-c3c[nH]c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C,val,6,1,1,394351 +pos,POS-C000524,C=CC(=O)Nc1ccc(CN(C(=O)Nc2c(Cl)c(OC)cc(OC)c2Cl)c2cc(Nc3ccc(N4CCN(C)CC4)cc3)ncn2)cc1,val,5,1,1,413812 +pos,POS-C000528,C=CC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1,val,5,1,1,157143 +pos,POS-C000541,C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3ccsc23)c1,val,12,1,1,385532 +pos,POS-C000551,C=CC(C)(C)c1[nH]c2cc(Br)ccc2c1CCNC,val,5,1,1,144664 +pos,POS-C000590,C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C2C(=O)N3C(C(=O)O)Cc4c([nH]c5ccccc45)C3CC21,val,8,1,1,393159 +pos,POS-C000591,C=CC1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)C1Cc1nccc2c1[nH]c1ccccc12,val,8,1,1,393233 +pos,POS-C000597,C=CCC1=CC(OC)(C(C)Cc2ccc3c(c2)OCO3)C(OC)=CC1=O,val,5,1,1,319067 +pos,POS-C000602,C=CCCC(NC(=O)N1CCN(c2nccnc2C)CC1)c1ccccc1,val,8,1,1,323393 +pos,POS-C000612,C=CCN(C)c1ccc(S(N)(=O)=O)cc1C(=O)O,val,5,1,1,15927 +pos,POS-C000613,C=CCN(CC(=O)O)S(=O)(=O)c1ccc2c(c1)CCCN2C(C)=O,val,5,1,1,143136 +pos,POS-C000615,C=CCN(CC=C)S(=O)(=O)c1nc(C(=O)OCC)n2ccccc12,val,8,1,1,139271 +pos,POS-C000623,C=CCN1CCc2nc(N)sc2CC1,val,8,1,1,503127 +pos,POS-C000625,C=CCNC(=O)CN1CCN(C(=O)c2nccc3cccnc23)CC1,val,8,1,1,474864 +pos,POS-C000627,C=CCNC(=O)CNC(=O)c1cccc(-n2ccnc2SC)c1,val,8,1,1,135513 +pos,POS-C000646,C=CCc1cc(OC)c(O)c(C(=O)NCCO)c1,val,13,1,1,47859 +pos,POS-C000656,C=CCn1c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2[nH]c(N)nc(=O)c21,val,5,1,1,47572 +pos,POS-C000660,C=CCn1ccnc1C(=O)O,val,5,1,1,433793 +pos,POS-C000662,C=CS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)cc1,val,18,1,1,290698 +pos,POS-C000664,C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2ncc(OC)c3ccc(Cl)cc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1,val,15,1,1,415278 +pos,POS-C000665,C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1C[C@H]1CCCCCc1nc3ccc(OC)cc3nc1O2)C(=O)NS(=O)(=O)C1CC1,val,46,1,1,418153 +pos,POS-C000667,C=C[C@@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)O)[C@H]1CCOC(=O)/C=C/c1ccc(O)c(O)c1,val,5,1,1,380442 +pos,POS-C000670,C=C[C@H]1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)C3CC21,val,8,1,1,495962 +pos,POS-C000671,C=C[C@H]1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)[C@H]3C[C@H]21,val,8,1,1,495954 +pos,POS-C000684,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CCOC(=O)c1cc(O)c(O)c(O)c1,val,5,1,1,370704 +pos,POS-C000686,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1C[C@@H]1c2cc(O)c(O)cc2CCN1C(C)=O,val,8,1,1,395684 +pos,POS-C000693,C=C[C@](C)(CC[C@@]1(C)[C@H](C)C[C@H](O[C@@H]2O[C@@H](C)[C@H](O[C@@H]3O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@@]2(C)C(C)=CCC[C@H]12)O[C@@H]1O[C@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H]1O,val,5,1,1,423031 +pos,POS-C000701,C=Cc1cc(C(=O)Nc2ccc(C(=N)N)cc2)c(-c2ccc(C(=O)NCC3CC3)nc2C(=O)O)cc1OC,val,8,1,1,398271 +pos,POS-C000709,CC#CCCCC(=O)Nc1c(C(N)=O)n[nH]c1C(C)C,val,5,1,1,75734 +pos,POS-C000714,CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C,val,13,1,1,403425 +pos,POS-C000716,CC#Cc1cncc(-c2ccc3c(c2)[C@]2(N=C(C)C(N)=N2)C2(CCC(OC)CC2)C3)c1,val,5,1,1,386302 +pos,POS-C000721,CC(/C=C/C=C(\C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1OC(=O)/C=C/c1ccc(O)c(O)c1,val,8,1,1,556621 +pos,POS-C000728,CC(=C\C(=O)O)/C=C(\C)CC(C)CCCCC(OC(=O)C(CO)C(CCCCC(C)C/C(C)=C/C(C)=C/C(=O)O)OC(=O)/C=C(C)/C=C(\C)CC(C)CCCCC(O)C(CO)C(=O)O)C(CO)C(=O)O,val,5,1,1,425869 +pos,POS-C000732,CC(=NCc1ccccc1)c1c(O)c2cccc3c2n(c1=O)CCC3,val,8,1,1,308486 +pos,POS-C000757,CC(=O)C1=CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,val,5,1,1,488712 +pos,POS-C000758,CC(=O)C1=NN(c2cccc(Cl)c2C)C2C(=O)N(c3ccccc3)C(=O)C12,val,5,1,1,481360 +pos,POS-C000774,CC(=O)CSc1nc2c(c(-c3ccccc3)c1C#N)CCC2,val,8,1,1,527895 +pos,POS-C000779,CC(=O)CSc1nnc2n1N=CN(c1cccc(Cl)c1)C2,val,5,1,1,37881 +pos,POS-C000807,CC(=O)N(CC(=O)O)CC1(c2ccc(Cl)s2)CCCCC1,val,5,1,1,459423 +pos,POS-C000819,CC(=O)N(CN1C(=O)C2CCCCC2C1=O)c1ccccc1,val,5,1,1,179958 +pos,POS-C000820,CC(=O)N(CN1C(=O)c2cc(Cl)c(Cl)cc2C1=O)c1ccccc1C,val,5,1,1,199637 +pos,POS-C000821,CC(=O)N(C[C@@H](O)CN)c1ccc(N2CCOCC2)c(F)c1,val,8,1,1,109958 +pos,POS-C000822,CC(=O)N(Cc1cc(F)ccc1Br)c1cnn(C)c1,val,10,1,2,507146 +pos,POS-C000826,CC(=O)N(O)CCCCCN1C(=O)CCC1=O,val,5,1,1,18477 +pos,POS-C000843,CC(=O)N1CC(C)(C)c2ccc(NC(=O)c3cccnc3NCc3ccncc3)cc21,val,8,1,1,549017 +pos,POS-C000844,CC(=O)N1CC(OCC(=O)O)C1,val,8,1,1,431626 +pos,POS-C000855,CC(=O)N1CCC(C(=O)N2CC(n3cccn3)Cc3ccccc32)C1,val,5,1,1,259916 +pos,POS-C000859,CC(=O)N1CCC(C(=O)NC2CCC2)(c2ccccc2)CC1,val,8,1,1,230595 +pos,POS-C000873,CC(=O)N1CCC(C)(C(=O)O)C1,val,8,1,1,501721 +pos,POS-C000885,CC(=O)N1CCC(CNc2ncnc3c2ncn3-c2ccccc2)CC1,val,8,1,1,260658 +pos,POS-C000889,CC(=O)N1CCC(NC(=O)Cn2cnc3cc(F)c(F)cc32)CC1,val,5,1,1,133826 +pos,POS-C000906,CC(=O)N1CCC2(CC1)CC2N(Cc1ccsc1)C(C)=O,val,8,1,1,520553 +pos,POS-C000915,CC(=O)N1CCCCC1C(=O)NCC1(S(C)(=O)=O)CC1,val,5,1,1,52840 +pos,POS-C000932,CC(=O)N1CCCc2ccc(NC(=O)c3ccc(Cl)cc3Cl)cc21,val,8,1,1,202861 +pos,POS-C000935,CC(=O)N1CCN(C(=O)C(N)Cc2ccccc2)CC1,val,8,1,1,108277 +pos,POS-C000944,CC(=O)N1CCN(C(=O)c2cc(C(C)C)n(-c3nc4ccccc4s3)n2)CC1,val,8,1,1,290619 +pos,POS-C000948,CC(=O)N1CCN(C(=O)c2occ3c2CCC3)CC12CCCCC2,val,5,1,1,268409 +pos,POS-C000953,CC(=O)N1CCN(CC#CCOC2CCN(c3nc4ccccc4cc3C#N)CC2)CC1,val,8,1,1,379596 +pos,POS-C000954,CC(=O)N1CCN(CC#CCOC2CCN(c3ncc(C#N)cc3Cl)CC2)CC1,val,8,1,1,321318 +pos,POS-C000963,CC(=O)N1CCN(Cc2nnc(C(=O)NCc3ccc(C)cc3)s2)CC12CCCCC2,val,8,1,1,493300 +pos,POS-C000971,CC(=O)N1CCN(c2ccc(OC[C@@H]3CO[C@@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1,val,11,1,1,551029 +pos,POS-C000972,CC(=O)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1,val,23,1,1,551034 +pos,POS-C000981,CC(=O)N1CCN(c2nn3c(C)nnc3c3ccccc23)CC1,val,8,1,1,518263 +pos,POS-C000994,CC(=O)N1CCc2cc(N3CC(C(=O)N4CCN(C5CCCCC5)CC4)CC3=O)ccc21,val,5,1,1,381765 +pos,POS-C001009,CC(=O)N1CCc2ccccc2C1CC(=O)O,val,5,1,1,44389 +pos,POS-C001014,CC(=O)N1C[C@@H](O)C[C@@H]1C(=O)O,val,5,1,1,431644 +pos,POS-C001017,CC(=O)N1C[C@H](O)C[C@@H]1C(=O)Nc1nnn(Cc2ccccc2F)c1C,val,10,1,1,179535 +pos,POS-C001019,CC(=O)N1C[C@H](O)C[C@H]1C(=O)O,val,10,1,1,431664 +pos,POS-C001039,CC(=O)N=c1sc(S(N)(=O)=O)nn1C,val,10,1,1,427828 +pos,POS-C001040,CC(=O)NC(C(=O)NC(C(=O)NC(CC(C)C)C(O)CC(=O)NC(C)C(=O)NC(CC(C)CO)C(O)CC(=O)O)C(C)C)C(C)C,val,8,1,1,498474 +pos,POS-C001043,CC(=O)NC(C(=O)O)c1ccc(F)c(C)c1,val,5,1,1,12876 +pos,POS-C001048,CC(=O)NC(C)(C(=O)O)c1cccc(C(F)(F)F)c1,val,8,1,1,449324 +pos,POS-C001051,CC(=O)NC(C)C(=O)CCCCC(C)C(=O)O,val,5,1,1,33250 +pos,POS-C001055,CC(=O)NC(CC(=O)NC1CCCC1)c1c(F)cccc1F,val,8,1,1,141548 +pos,POS-C001056,CC(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(CO)C(=O)O,val,5,1,1,79595 +pos,POS-C001057,CC(=O)NC(CC(C)C)C(=O)O,val,4,1,1,502084 +pos,POS-C001064,CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)Nc1nc(C)c(C)s1,val,8,1,1,218873 +pos,POS-C001084,CC(=O)NC1C(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(C(=O)O)C(O)CC34C)C2(C)C)OC(CO)C(O)C1O,val,8,1,1,418549 +pos,POS-C001089,CC(=O)NC1CCC(NC(=O)CN2C(=O)C3C4C=CC(C4)C3C2=O)CC1,val,5,1,1,267265 +pos,POS-C001093,CC(=O)NC1CCCN(C(=O)CN2CCCN(c3ccccc3)CC2)C1,val,5,1,1,301068 +pos,POS-C001095,CC(=O)NC1CCCN(C(C(=O)O)c2ccccc2)C1,val,5,1,1,105837 +pos,POS-C001100,CC(=O)NCC(=O)N(C)Cc1cccnc1Oc1ccccc1,val,5,1,1,175871 +pos,POS-C001103,CC(=O)NCC(=O)N1CCC(Oc2ncc(Br)cn2)C1,val,1,1,1,27310 +pos,POS-C001105,CC(=O)NCC(=O)N1CCC(c2ccccc2F)S(=O)(=O)CC1,val,5,1,1,102492 +pos,POS-C001128,CC(=O)NCCCCCN,val,8,1,1,432056 +pos,POS-C001133,CC(=O)NCCCNC(=O)C1CSCN1C(=O)C(C)(C)C,val,8,1,1,79569 +pos,POS-C001134,CC(=O)NCCCOc1ccc(C(=O)N2CCC(N3C(=O)CCc4ccccc43)CC2)cc1,val,5,1,1,387900 +pos,POS-C001135,CC(=O)NCCCS(=O)(=O)O,val,5,1,1,426936 +pos,POS-C001137,CC(=O)NCCSc1c(-c2ccc(F)cc2)[nH]c2ccccc12,val,5,1,1,206440 +pos,POS-C001140,CC(=O)NCCc1ccc(O)cc1,val,10,1,1,3756 +pos,POS-C001141,CC(=O)NCCc1ccc(S(=O)(=O)NC2CCCCCCC2)s1,val,5,1,1,154164 +pos,POS-C001158,CC(=O)NCc1ccc(S(=O)(=O)Nc2ccccc2)cc1,val,5,1,1,93391 +pos,POS-C001166,CC(=O)N[C@@H](C(=O)O[C@H]1CCC(C)(C)[C@@H]2CCC3=C(COC3=O)[C@@]12C)C(C)C,val,8,1,1,346592 +pos,POS-C001173,CC(=O)N[C@@H](CC(C)C)c1nc(Cc2nncn2-c2ccccc2)no1,val,8,1,1,226399 +pos,POS-C001177,CC(=O)N[C@@H](CCCN=C(N)N)C(=O)O,val,5,1,1,436416 +pos,POS-C001187,CC(=O)N[C@@H]1C[C@H](NC(C)(C)C)CC[C@@H]1N1CC[C@H](Nc2ncnc3cc(C(C)(C)C)nn23)C1=O,val,5,1,1,382837 +pos,POS-C001199,CC(=O)N[C@H]1[C@H](O[C@H]2CC[C@@]3(C)C(CC[C@]4(C)C3CC=C3C5CC(C)(C)CC[C@]5(C(=O)O)C(O)C[C@]34C)C2(C)C)O[C@H](CO[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,val,5,1,1,424534 +pos,POS-C001202,CC(=O)N[C@H]1[C@H](O[C@H]2CC[C@@]3(C)C(CC[C@]4(C)C3CC=C3[C@@H]5CC(C)(C)CC[C@]5(C(=O)OC5OCC(O)C(O)C5O)CC[C@]34C)C2(C)C)O[C@H](COC2OC(C)C(O)C(OC3OC(C)C(O)C(O)C3O)C2O)[C@@H](O)[C@@H]1O,val,8,1,1,426200 +pos,POS-C001207,CC(=O)Nc1c(-c2ccccn2)nsc1C(=O)N1CCC(C)CC1,val,8,1,1,524948 +pos,POS-C001209,CC(=O)Nc1c(C)cc(C)c(CNC(=O)COc2ccc3c(c2)OCO3)c1C,val,5,1,1,317955 +pos,POS-C001216,CC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I,val,4,1,1,444206 +pos,POS-C001219,CC(=O)Nc1cc(C(=O)N2CCC(CCN3CCOCC3)CC2)ccc1F,val,8,1,1,298665 +pos,POS-C001232,CC(=O)Nc1cc(S(=O)(=O)N2CCN(C3CC3)C(=O)C2)ccc1C,val,8,1,1,145939 +pos,POS-C001237,CC(=O)Nc1ccc(-c2cn3ccc4ccccc4c3n2)cc1,val,6,1,1,240152 +pos,POS-C001245,CC(=O)Nc1ccc(C(=O)N(C)C2(C(=O)Nc3c(C)cccc3C)CCCCC2)cc1,val,2,1,1,380656 +pos,POS-C001248,CC(=O)Nc1ccc(C(=O)N2CCC3(CC2)CNC(=O)C3)cc1Cl,val,5,1,1,178582 +pos,POS-C001259,CC(=O)Nc1ccc(C(=O)Nc2ccc(F)cc2N)cc1,val,5,1,1,87645 +pos,POS-C001261,CC(=O)Nc1ccc(C(=O)Nc2cnn(CC3CCOCC3)c2)cc1,val,8,1,1,225831 +pos,POS-C001264,CC(=O)Nc1ccc(C)c(C(=O)O)c1,val,5,1,1,2069 +pos,POS-C001289,CC(=O)Nc1ccc(NC(=O)CSc2nc(C)c(C)o2)cc1,val,8,1,1,96860 +pos,POS-C001299,CC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)cc1,val,5,1,1,289667 +pos,POS-C001301,CC(=O)Nc1ccc(NCN2C(=O)C3C4CCC(C4)C3C2=O)cc1,val,5,1,1,221267 +pos,POS-C001302,CC(=O)Nc1ccc(NCc2ccc(-c3ccccc3)cc2)cc1,val,5,1,1,308438 +pos,POS-C001311,CC(=O)Nc1ccc(OCC(O)CN2CCN(C)CC2)cc1,val,8,1,1,464959 +pos,POS-C001327,CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C(=O)c3ccccc3)cc2)cc1,val,8,1,1,305526 +pos,POS-C001341,CC(=O)Nc1cccc(/C(C)=N/NC(=O)CN(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)c1,val,5,1,1,251272 +pos,POS-C001351,CC(=O)Nc1cccc(NC(=O)C2(c3cccs3)CCCC2)c1,val,5,1,1,217273 +pos,POS-C001353,CC(=O)Nc1cccc(NC(=O)C2CCC(C(=O)Nc3cccc(NC(C)=O)c3)CC2)c1,val,5,1,1,368998 +pos,POS-C001354,CC(=O)Nc1cccc(NC(=O)CN2Cc3cn[nH]c3C(C)C2)c1,val,8,1,1,184588 +pos,POS-C001361,CC(=O)Nc1cccc(OC(=O)N(c2ccccc2)c2ccccc2)c1,val,8,1,1,305470 +pos,POS-C001381,CC(=O)Nc1cnn(C2CCN(C(=O)c3c(C)nn(C)c3C)C2)c1,val,8,1,1,149836 +pos,POS-C001389,CC(=O)Nc1nc(C)c(-c2cc3c(c(S(C)(=O)=O)c2)C(=O)N([C@@H](C)C2CC2)C3)s1,val,8,1,1,539649 +pos,POS-C001403,CC(=O)Nc1nonc1-c1nc2ccccc2n1Cc1cccc(I)c1,val,8,1,1,200246 +pos,POS-C001406,CC(=O)Nc1onc(C)c1-c1ccc(C)c(S(=O)(=O)Nc2ccc(F)cc2C)c1,val,5,1,1,538340 +pos,POS-C001413,CC(=O)OC(C)(C)C(=O)N1CCSC(c2ccccc2F)CC1,val,8,1,1,186431 +pos,POS-C001415,CC(=O)OC(C)(C)C(=O)NCC1(c2ccsc2)CCOCC1,val,5,1,1,152075 +pos,POS-C001416,CC(=O)OC(C)(C)C(=O)NCC1CCN(C2CCOC2)CC1,val,8,1,1,154892 +pos,POS-C001417,CC(=O)OC(C)(C)C(=O)NCCc1ccc(-c2cccs2)s1,val,5,1,1,140846 +pos,POS-C001422,CC(=O)OC(COc1cccc(C)c1)Cn1c(C)nc2ccccc21,val,8,1,1,483277 +pos,POS-C001432,CC(=O)OC1C(OC2C(C)OC(Oc3cc(O)c(C4OCC(O)C(O)C4OC4OC(C)C(O)C(O)C4O)c(O)c3C(=O)CCc3ccc(O)cc3)C(OC(=O)/C=C/c3ccc(O)cc3)C2O)OC(C)C(O)C1O,val,5,1,1,424451 +pos,POS-C001439,CC(=O)OC1CC2(C)C(CCC(C)C23Cc2c(O)cc4c(c2O3)CNC4=O)C(C)(C)C1O,val,5,1,1,381609 +pos,POS-C001449,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,val,13,1,1,548037 +pos,POS-C001453,CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,val,13,1,1,370970 +pos,POS-C001454,CC(=O)OCC(=O)[C@@]1(OC(C)=O)[C@@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,val,5,1,1,388043 +pos,POS-C001465,CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CSc3ccncc3)[C@H]2SC1,val,13,1,1,168287 +pos,POS-C001479,CC(=O)OC[C@H]1O[C@@H](O[C@@](CC(=O)OCc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)(CC(C)C)C(=O)OCc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,val,5,1,1,420798 +pos,POS-C001480,CC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@]4(C)[C@H]5C[C@@H](O)[C@@H]6[C@@H]([C@](C)(CCC=C(C)C)O[C@@H]7O[C@H](CO[C@@H]8O[C@@H](CO)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)CC[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,val,8,1,1,426225 +pos,POS-C001489,CC(=O)O[C@@H](C)/C=C\C(=O)N[C@@H]1C[C@H](C)[C@H](C/C=C(C)/C=C/[C@H]2O[C@](C)(O)C[C@@]3(CO3)[C@@H]2O)O[C@@H]1C,val,5,1,1,396770 +pos,POS-C001494,CC(=O)O[C@@H]1C(=O)C2=C(C(=O)C[C@H]3C(C)(C)C(=O)CC[C@]23C)[C@]2(C)C(=O)C[C@H]([C@H](C)CC(=O)CC(C)C(=O)O)[C@@]12C,val,8,1,1,411392 +pos,POS-C001502,CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)C(=CC(=O)[C@H]3c3ccoc3)[C@@]21C,val,5,1,1,497516 +pos,POS-C001509,CC(=O)O[C@@H]1[C@@H](O)[C@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]([C@@]6(C)CC[C@@H](C(C)(C)O)O6)[C@@H](O)C[C@@]3(C)[C@@H]5C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]4C2(C)C)OC[C@H]1O,val,8,1,1,556437 +pos,POS-C001528,CC(=O)O[C@H]1CC(C)(C)CC2[C@]13CO[C@@]21CCC2[C@@]4(C)CC[C@H](O[C@@H]5OC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6OC[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@](C)(CO)C4CC[C@@]2(C)[C@]1(C)C[C@H]3O,val,8,1,1,428131 +pos,POS-C001541,CC(=O)O[C@H]1[C@H](OC(=O)C(C)C)[C@]2(C)OC3(CC[C@]2(C)[C@H]2CCC[C@]4(CO4)[C@]12C)COC(=O)C3,val,4,1,1,389653 +pos,POS-C001544,CC(=O)O[C@H]1[C@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]([C@@]6(C)CC[C@@H](C(C)(C)O)O6)[C@@H](O)C[C@@]3(C)[C@@H]5C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]4C2(C)C)OC[C@@H](O)[C@@H]1O,val,5,1,1,556445 +pos,POS-C001556,CC(=O)Oc1c(C(=O)c2nnc(C)o2)c(=O)n(C)c2ccccc12,val,5,1,1,119440 +pos,POS-C001579,CC(=O)SCC(Cc1ccccc1)C(=O)NCC(=O)OCc1ccccc1,val,16,1,1,316628 +pos,POS-C001592,CC(=O)c1c(C)c(C(=O)c2ccc(Cl)cc2)n2ccccc12,val,8,1,1,199879 +pos,POS-C001602,CC(=O)c1c(NNS(=O)(=O)c2ccc(C)cc2)oc(C)cc1=O,val,5,1,1,93924 +pos,POS-C001607,CC(=O)c1c[nH]c2ccccc12,val,5,1,1,9601 +pos,POS-C001608,CC(=O)c1cc(C(=O)N[C@@H](C)Cn2ccc(-c3ccc(C#N)c(Cl)c3)n2)[nH]n1,val,8,1,1,243056 +pos,POS-C001617,CC(=O)c1ccc(CCNC(=O)NCc2ccc(Cl)cc2)s1,val,5,1,1,129558 +pos,POS-C001630,CC(=O)c1ccc(NC(=O)CSc2ncccc2C(=O)O)cc1,val,5,1,1,515965 +pos,POS-C001638,CC(=O)c1ccc(OCC(=O)NCc2sc(-c3ccccc3C)nc2C)cc1,val,8,1,1,334119 +pos,POS-C001644,CC(=O)c1ccc(S(=O)(=O)NCCn2nc(C)c(-c3ccccc3)c2C)cc1,val,8,1,1,315780 +pos,POS-C001648,CC(=O)c1ccc2c(c1)N(CCCN1CCN(CCO)CC1)c1ccccc1S2,val,13,1,1,358676 +pos,POS-C001652,CC(=O)c1ccc2cc(NC[C@H](N)C(=O)O)ccc2c1,val,5,1,1,513397 +pos,POS-C001653,CC(=O)c1cccc(N=c2scc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2CCO)c1,val,6,1,1,492459 +pos,POS-C001656,CC(=O)c1cccc(NC(=O)C2C3CCC(C3)C2C(=O)O)c1,val,5,1,1,468895 +pos,POS-C001660,CC(=O)c1cccc(NC(=O)Cn2c(C)nc(C(C)(C)C)cc2=O)c1,val,8,1,1,262221 +pos,POS-C001666,CC(=O)c1cccc(NC(=O)c2ccc(OC3CCOCC3)nc2)c1,val,5,1,1,253151 +pos,POS-C001672,CC(=O)c1cccc(Nc2nc(Nc3cccc(F)c3)nc(N3CCOCC3)n2)c1,val,7,1,1,541856 +pos,POS-C001673,CC(=O)c1cccc(S(=O)(=O)N2CCC(n3nccn3)CC2)c1,val,5,1,1,100983 +pos,POS-C001675,CC(=O)c1cccc(S(=O)(=O)NCC2CCN(Cc3cc(C)oc3C)CC2)c1,val,5,1,1,543731 +pos,POS-C001676,CC(=O)c1ccccc1N,val,5,1,1,558940 +pos,POS-C001682,CC(=O)c1cn(CCC(=O)N[C@H](CCCNC(N)=O)C(=O)O)c2ccccc12,val,5,1,1,265763 +pos,POS-C001684,CC(=O)c1nc(-c2ccc(C[C@@H](CNC(=O)CN(C)C)NC(=O)c3ccc(OC(C)C)c(Cl)c3)cc2)cn1C,val,5,1,1,403475 +pos,POS-C001685,CC(=O)c1nn(-c2ccc(Cl)cc2)cc1C(=O)c1ccco1,val,5,1,1,116355 +pos,POS-C001688,CC(=O)c1nn(-c2ccccc2)cc1C(=O)c1ccc(C)cc1,val,8,1,1,241523 +pos,POS-C001692,CC(=O)c1nnc(-c2cccs2)n1Nc1ccc(I)cc1,val,5,1,1,56580 +pos,POS-C001694,CC(=O)c1nnc(-c2oc3ccccc3c2C)n1Nc1ccccc1,val,5,1,1,242057 +pos,POS-C001704,CC(C(=O)CCCCC(O)C(C)O)C(=O)N1C=CCC1,val,5,1,1,114614 +pos,POS-C001715,CC(C(=O)N1CCCC1CC(=O)O)n1cccn1,val,5,1,1,30333 +pos,POS-C001731,CC(C(=O)N1Cc2ccccc2C1)n1nc(C(F)(F)F)ccc1=O,val,8,1,1,120442 +pos,POS-C001737,CC(C(=O)NC1CCCC1)N1C[C@H](C(=O)O)[C@@H](c2ccccc2)C1,val,8,1,1,268383 +pos,POS-C001739,CC(C(=O)NC1CCCc2ccccc21)n1nc2c(cc1=O)CCC2,val,5,1,1,289631 +pos,POS-C001746,CC(C(=O)NCCC1CCCC1)n1cc(Br)cn1,val,5,1,1,50858 +pos,POS-C001749,CC(C(=O)NCCc1cccs1)n1nc(C2CC2)ccc1=O,val,5,1,1,138245 +pos,POS-C001761,CC(C(=O)Nc1cc(Cl)ccc1Cl)N1CCn2ccnc21,val,24,1,1,60276 +pos,POS-C001767,CC(C(=O)Nc1ccc2c(c1)OCO2)N1CCCC(O)(C(N)=O)C1,val,5,1,1,146024 +pos,POS-C001775,CC(C(=O)Nc1ccccc1Cl)N1CCC(O)(C(N)=O)CC1,val,8,1,1,105216 +pos,POS-C001783,CC(C(=O)Nc1ncccc1O)n1nc(C(F)(F)F)ccc1=O,val,8,1,1,36793 +pos,POS-C001796,CC(C(=O)O)N1CCN(c2ccc(Cl)cn2)CC1,val,8,1,1,28894 +pos,POS-C001798,CC(C(=O)O)N1CCc2ccccc21,val,5,1,1,14689 +pos,POS-C001801,CC(C(=O)O)c1ccc(N2Cc3ccccc3C2=O)cc1,val,5,1,1,163001 +pos,POS-C001802,CC(C(=O)O)c1ccc2c(c1)CC(=O)c1ccccc1S2,val,5,1,1,160482 +pos,POS-C001805,CC(C(=O)O)c1ccnn1C,val,8,1,1,557786 +pos,POS-C001811,CC(C(=O)O)n1ccc(C2CC2)n1,val,8,1,1,441013 +pos,POS-C001819,CC(C(=O)c1ccc(Cl)cc1)C1(O)C(=O)N(Cc2ccc3c(c2)OCO3)c2ccccc21,val,5,1,1,550102 +pos,POS-C001836,CC(C)(C(=O)NCC(F)(F)C(F)(F)F)C(=O)N[C@@H]1C(=O)Nc2ccccc2-c2ccccc21,val,24,1,1,331198 +pos,POS-C001862,CC(C)(C)/[N+]([O-])=C/c1ccccc1,val,5,1,1,504638 +pos,POS-C001866,CC(C)(C)C(=O)CC(NC(=O)OCc1ccccc1)c1ccccc1,val,5,1,1,320996 +pos,POS-C001868,CC(C)(C)C(=O)COC(=O)c1cccc(-c2nnc(-c3ccccc3)o2)c1,val,5,1,1,308771 +pos,POS-C001871,CC(C)(C)C(=O)N1C2CCC1CC(n1cc(Br)cn1)C2,val,8,1,1,109846 +pos,POS-C001880,CC(C)(C)C(=O)N1CCCC(C(=O)O)C1,val,8,1,1,18904 +pos,POS-C001897,CC(C)(C)C(=O)NCC(=O)N1CCC(CCC(=O)O)CC1,val,5,1,1,114752 +pos,POS-C001900,CC(C)(C)C(=O)NCC1CN(c2ccc3c(c2)OCO3)C(=O)O1,val,8,1,1,143092 +pos,POS-C001912,CC(C)(C)C(=O)Nc1cc2nn(-c3ccccc3)nc2cc1Cl,val,5,1,1,467466 +pos,POS-C001945,CC(C)(C)C1CCC(N(Cc2ccc(C(=O)NCCC(=O)O)cc2)C(=O)Nc2ccc(OC(F)(F)F)cc2)CC1,val,8,1,1,403493 +pos,POS-C001950,CC(C)(C)C1CCc2c(sc(NC(=O)C3CCCO3)c2C#N)C1,val,5,1,1,531416 +pos,POS-C001954,CC(C)(C)C1CCc2c(sc3c2C(=O)NC(c2ccco2)N3)C1,val,5,1,1,475226 +pos,POS-C001961,CC(C)(C)CC(=O)N1Cc2ccccc2CC1C(=O)O,val,5,1,1,147159 +pos,POS-C001962,CC(C)(C)CC(=O)NC1(C(=O)O)CCC1,val,8,1,1,18896 +pos,POS-C001970,CC(C)(C)CC(C)(C)NC(=O)c1ncoc1C1CC1,val,5,1,1,113498 +pos,POS-C001972,CC(C)(C)CC(CC(=O)O)NS(=O)(=O)c1ccccc1C#N,val,5,1,1,106044 +pos,POS-C001979,CC(C)(C)CNC(=O)c1ccc(C(=O)O)cn1,val,8,1,1,29320 +pos,POS-C001983,CC(C)(C)Cc1[nH]nc2c1[C@@](C)(c1ccccc1)C1=C(CC(C)(C)CC1=O)N2,val,6,1,1,549729 +pos,POS-C001991,CC(C)(C)N1CC(C(=O)O)CC1=O,val,5,1,1,443050 +pos,POS-C002012,CC(C)(C)NC(=O)C1CCN(c2nc3c(F)cc(F)cc3s2)C1,val,8,1,1,137222 +pos,POS-C002018,CC(C)(C)NC(=O)CCS(=O)(=O)c1cc(Cl)ccc1Cl,val,5,1,1,46444 +pos,POS-C002021,CC(C)(C)NC(=O)CN1CCN(c2nsc3ccccc23)CC1,val,8,1,1,193438 +pos,POS-C002024,CC(C)(C)NC(=O)COc1ccc(CNCc2cccs2)cc1,val,5,1,1,531458 +pos,POS-C002027,CC(C)(C)NC(=O)CSc1nc(=O)c(-c2ccccc2)c(N)[nH]1,val,10,1,1,143396 +pos,POS-C002033,CC(C)(C)NC(=O)N1CCC(CNC(=O)Nc2cccs2)CC1,val,5,1,1,154322 +pos,POS-C002036,CC(C)(C)NC(=O)N1CCC(c2nnc(-c3ccco3)o2)CC1,val,5,1,1,149463 +pos,POS-C002038,CC(C)(C)NC(=O)N1CCN(C(=O)c2cnn3ccccc23)CC1,val,10,1,2,191219 +pos,POS-C002049,CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O,val,16,1,1,416091 +pos,POS-C002053,CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C,val,12,1,1,360969 +pos,POS-C002067,CC(C)(C)NCC(O)c1cc(O)cc(O)c1,val,13,1,1,32378 +pos,POS-C002076,CC(C)(C)NCc1cc(Br)ccc1OCc1cccs1,val,8,1,1,141133 +pos,POS-C002082,CC(C)(C)OC(=O)C1CN(C(=O)OC(C)(C)C)CCN1,val,5,1,1,79899 +pos,POS-C002092,CC(C)(C)OC(=O)N1CC(CCN2CCOCC2)C1,val,8,1,1,79866 +pos,POS-C002098,CC(C)(C)OC(=O)N1CC(Sc2ccccn2)C1,val,5,1,1,48786 +pos,POS-C002107,CC(C)(C)OC(=O)N1CCC(C(CO)n2c(-c3ccccc3)nc3ccccc32)CC1,val,16,1,1,380658 +pos,POS-C002116,CC(C)(C)OC(=O)N1CCC(Nc2cc(Cl)ncn2)CC1,val,8,1,1,76467 +pos,POS-C002121,CC(C)(C)OC(=O)N1CCC(c2nc3ccccc3s2)CC1,val,5,1,1,186620 +pos,POS-C002132,CC(C)(C)OC(=O)N1CCC2(CC1)Cc1ncccc1C2=O,val,5,1,1,186840 +pos,POS-C002138,CC(C)(C)OC(=O)N1CCC2(CCCNC2=O)CC1,val,5,1,1,79076 +pos,POS-C002147,CC(C)(C)OC(=O)N1CCCC(COc2cc(C(N)=O)ccn2)C1,val,5,1,1,194706 +pos,POS-C002151,CC(C)(C)OC(=O)N1CCCC(c2ncc(-c3ccccc3)[nH]2)C1,val,8,1,1,266977 +pos,POS-C002172,CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O,val,5,1,1,113668 +pos,POS-C002173,CC(C)(C)OC(=O)N1CCC[C@H]1Cc1nnc(-c2ccccc2)o1,val,5,1,1,228375 +pos,POS-C002176,CC(C)(C)OC(=O)N1CCN(C(=O)n2cc(-c3ccc(OC(F)(F)F)cc3)nn2)C(Cc2ccccc2)C1,val,5,1,1,386162 +pos,POS-C002214,CC(C)(C)OC(=O)N1CCn2c(Br)nnc2C1,val,5,1,1,4818 +pos,POS-C002216,CC(C)(C)OC(=O)N1CCn2cnc(Br)c2C1,val,5,1,1,17056 +pos,POS-C002222,CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1C(C(=O)O)N2Cc1ccccc1,val,8,1,1,231344 +pos,POS-C002224,CC(C)(C)OC(=O)N1C[C@H]2CC(N)C[C@H]2C1,val,5,1,1,33306 +pos,POS-C002233,CC(C)(C)OC(=O)NC1CCC(NCc2cccc(-c3ccncc3)c2)CC1,val,8,1,1,359575 +pos,POS-C002240,CC(C)(C)OC(=O)NC1CCN(Cc2ccccc2)C1,val,8,1,1,521027 +pos,POS-C002245,CC(C)(C)OC(=O)NCC(=O)N1CCC(n2cnc3ccccc32)C1,val,5,1,1,231828 +pos,POS-C002246,CC(C)(C)OC(=O)NCC1(CC(=O)O)CCCCC1,val,1,1,1,511778 +pos,POS-C002247,CC(C)(C)OC(=O)NCC12CCC(N)(CC1)CC2,val,8,1,1,79789 +pos,POS-C002257,CC(C)(C)OC(=O)NCCSSc1ccccn1,val,5,1,1,31305 +pos,POS-C002263,CC(C)(C)OC(=O)NCc1nnc2cc(C(F)(F)F)ccn12,val,8,1,1,43210 +pos,POS-C002268,CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC(C(=O)O)CC1,val,5,1,1,344425 +pos,POS-C002273,CC(C)(C)OC(=O)N[C@@H]1CNC[C@H](C(F)(F)F)C1,val,5,1,1,18676 +pos,POS-C002275,CC(C)(C)OC(=O)N[C@H](CO)CC1CCNC1=O,val,5,1,1,33398 +pos,POS-C002277,CC(C)(C)OC(=O)N[C@H]1CCC[C@H](NC(=O)OCc2ccccc2)C1,val,5,1,1,536618 +pos,POS-C002279,CC(C)(C)OC(=O)Nc1cc(Br)c(NC[C@@H](O)COCc2ccccc2)cc1F,val,16,1,2,321223 +pos,POS-C002283,CC(C)(C)OC(=O)Nc1ccc(Cl)cc1N1CCOCC1,val,5,1,1,107740 +pos,POS-C002291,CC(C)(C)OC(=O)[C@H](CCc1ccccc1)NC(=O)c1ccc(N)c(CCc2ccc(O)cc2)c1,val,5,1,1,403228 +pos,POS-C002292,CC(C)(C)OC(=O)c1ccc(-n2[nH]cc(-n3ccnn3)c2=O)nc1,val,5,1,1,94493 +pos,POS-C002293,CC(C)(C)OC(=O)n1cc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c2ccccc21,val,5,1,1,408604 +pos,POS-C002296,CC(C)(C)Oc1cc(CCC(C)(C)N2Cc3ccc(S(C)(=O)=O)cc3C2)ccc1O,val,5,1,1,371949 +pos,POS-C002298,CC(C)(C)Oc1ccc(C[C@H](NC(=O)OCc2ccccc2)C(=O)O)cc1,val,5,1,1,321123 +pos,POS-C002300,CC(C)(C)S(=O)(=O)CC(=O)N1CCCC(c2n[nH]c(=O)o2)C1,val,5,1,1,52221 +pos,POS-C002301,CC(C)(C)S(=O)(=O)NC1CCC(C(=O)Nc2ccc(C(F)(F)F)cn2)CC1,val,5,1,1,470858 +pos,POS-C002305,CC(C)(C)S(=O)(=O)c1cc2c(Nc3ccc4scnc4c3)ncnc2cc1OCCOP(=O)(O)O,val,5,1,1,316068 +pos,POS-C002308,CC(C)(C)SCc1nnc2sc(-c3cccnc3)nn12,val,8,1,1,43945 +pos,POS-C002317,CC(C)(C)[S@+]([O-])N1CCC[C@H]1c1cncc(Br)c1,val,8,1,1,49784 +pos,POS-C002320,CC(C)(C)c1[nH]cnc1/C=c1\[nH]c(=O)/c(=C/c2ccccc2)[nH]c1=O,val,5,1,1,253904 +pos,POS-C002322,CC(C)(C)c1[nH]ncc1C(=O)N1CCN(c2ncnc3sccc23)CC1,val,8,1,1,226486 +pos,POS-C002329,CC(C)(C)c1cc(C(=O)NC2CCCCC2)nc2ccnn12,val,5,1,1,193227 +pos,POS-C002334,CC(C)(C)c1cc(C(C)(C)C)c(NC(=O)c2c[nH]c3ccccc3c2=O)cc1O,val,16,1,1,368680 +pos,POS-C002343,CC(C)(C)c1cc(NC(=O)c2ccc3nc(C4CC4)cn3n2)on1,val,8,1,1,177425 +pos,POS-C002347,CC(C)(C)c1cc2c(N3CCC(CO)CC3)nccn2n1,val,6,1,1,464613 +pos,POS-C002350,CC(C)(C)c1ccc(-c2nn3c(-c4ccco4)nnc3s2)cc1,val,8,1,1,165551 +pos,POS-C002355,CC(C)(C)c1ccc(=O)n(C2CCN(C(=O)COc3ccc4ccccc4c3)CC2)n1,val,8,1,1,379543 +pos,POS-C002356,CC(C)(C)c1ccc(=O)n(C2CCN(C(=O)c3cccc4[nH]ccc34)CC2)n1,val,5,1,1,341087 +pos,POS-C002368,CC(C)(C)c1ccc(C(=O)NC(=S)Nc2ccc(N)cc2)cc1,val,8,1,1,221785 +pos,POS-C002372,CC(C)(C)c1ccc(C(=O)NCCC(O)c2cccc(Cl)c2)cc1,val,5,1,1,539725 +pos,POS-C002397,CC(C)(C)c1ccc(N2CC3CN(CC4CCCOC4)CC3C2)nn1,val,6,1,1,485207 +pos,POS-C002419,CC(C)(C)c1ccc(OCC2CCN(C(=O)C3CC=CC3)C2)nn1,val,8,1,1,270187 +pos,POS-C002434,CC(C)(C)c1ccc(S(=O)(=O)NCc2ccc(C(=O)N3CCN(c4ccccc4)CC3)cc2)cc1,val,8,1,1,399603 +pos,POS-C002448,CC(C)(C)c1ccnc(-c2cc(C(C)(C)C)cc(C(N)=NC#N)n2)c1,val,8,1,1,295319 +pos,POS-C002457,CC(C)(C)c1cn(C2CC3CCC(C2)N3c2ccncc2Cl)nn1,val,8,1,1,230192 +pos,POS-C002478,CC(C)(C)c1csc(NC(=O)CSC2=NCCS2)n1,val,10,1,1,30564 +pos,POS-C002481,CC(C)(C)c1csc(SCC(=O)Nc2cccc3nsnc23)n1,val,8,1,1,94385 +pos,POS-C002485,CC(C)(C)c1nc(C(=O)N2Cc3ccccc3C[C@H]2C(N)=O)cs1,val,5,1,1,220842 +pos,POS-C002487,CC(C)(C)c1nc(CC(=O)Nc2nc(CN3CCOCC3)cs2)cs1,val,8,1,1,193277 +pos,POS-C002502,CC(C)(C)c1nc2ccccc2n1C1CN(c2nccn3nccc23)C1,val,8,1,1,288035 +pos,POS-C002504,CC(C)(C)c1ncc(C(=O)O)o1,val,8,1,1,435558 +pos,POS-C002507,CC(C)(C)c1ncc(NC(=O)N2CCOCC2)cn1,val,8,1,1,51410 +pos,POS-C002510,CC(C)(C)c1nn(-c2ccccc2)cc1C(=O)NC1CCN(C(N)=O)C1,val,5,1,1,267680 +pos,POS-C002520,CC(C)(C)c1nnc2ccc(C(=O)O)cn12,val,8,1,1,14437 +pos,POS-C002521,CC(C)(C)c1nnc2sc(-c3cccc4ccccc34)nn12,val,5,1,1,165630 +pos,POS-C002528,CC(C)(C)c1nsc(NC(=O)NCc2cccnc2)n1,val,8,1,1,47596 +pos,POS-C002531,CC(C)(C)c1nsc(NCC2(O)CCCC2)n1,val,8,1,1,33081 +pos,POS-C002545,CC(C)(C)n1cc(NC(=O)C2CCCN(CC(F)(F)F)C2)cn1,val,8,1,1,112099 +pos,POS-C002547,CC(C)(C)n1cc(NC(=O)N2CCCc3ccccc3C2)cn1,val,8,1,1,476056 +pos,POS-C002553,CC(C)(C)n1nc(-c2cccc3ccccc23)c2c(N)ncnc21,val,15,1,1,249977 +pos,POS-C002554,CC(C)(C)n1nc(C(=O)O)cc1C1CC1,val,8,1,1,448264 +pos,POS-C002555,CC(C)(C)n1nc(C2CCC(=O)C2)cc1NC(=O)OCc1ccccc1,val,8,1,1,484413 +pos,POS-C002567,CC(C)(C)n1nccc1NC(=O)c1nc2ccccc2cc1C1CC1,val,7,1,1,539403 +pos,POS-C002572,CC(C)(CC(=O)O)CC(=O)Nc1cccc(CCc2ccncc2)c1,val,8,1,1,483900 +pos,POS-C002608,CC(C)(N)C(=O)NCC1(Cc2cccc(Br)c2)CC1,val,8,1,1,107628 +pos,POS-C002610,CC(C)(N)CC(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)C1=O,val,8,1,1,497826 +pos,POS-C002617,CC(C)(NC(=O)Nc1ccccc1)C(=O)O,val,8,1,1,15783 +pos,POS-C002628,CC(C)(NS(C)(=O)=O)c1cn(-c2cccc3ccccc23)nn1,val,5,1,1,135508 +pos,POS-C002646,CC(C)(O)CN1CCN(C(=O)c2ccccc2N2CCOCC2)CC1,val,8,1,1,271934 +pos,POS-C002647,CC(C)(O)CNC(=O)c1ccc(Cl)c2occc12,val,5,1,1,41332 +pos,POS-C002648,CC(C)(O)CNS(=O)(=O)c1ccc(C#N)cc1NCc1ccn[nH]1,val,5,1,1,104164 +pos,POS-C002652,CC(C)(O)CS(=O)(=O)Nc1ccc2c(c1)CCN(C(=O)COc1cccnc1)C2,val,8,1,1,295234 +pos,POS-C002654,CC(C)(O)[C@@H]1CC[C@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)[C@@H](O)CC[C@@]56C[C@@]46CC[C@]23C)O1,val,5,1,1,498332 +pos,POS-C002656,CC(C)(O)[C@@H]1CC[C@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]56C[C@@]46CC[C@]23C)O1,val,5,1,1,420342 +pos,POS-C002672,CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1,val,16,1,1,555237 +pos,POS-C002684,CC(C)(O[C@@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C(O)COc1c2ccoc2cc2oc(=O)ccc12,val,10,1,1,395458 +pos,POS-C002695,CC(C)(Oc1ccc(Cl)cc1)c1nc(-c2ccncc2)no1,val,8,1,1,515820 +pos,POS-C002706,CC(C)=C(C)CC(OC1OC(CO)C(O)C(O)C1O)C(C)C1CCC2C3CC=C4CC(OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(O)C5O)CC(O)C4(C)C3CCC12C,val,5,1,1,556524 +pos,POS-C002707,CC(C)=C1C[C@@]2(C)C(=CC1=O)CC[C@@H](O)[C@@H]2C,val,8,1,1,111609 +pos,POS-C002713,CC(C)=CC1C[C@](C)(O)[C@@H]2[C@H]3CCC4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1,val,8,1,1,556879 +pos,POS-C002715,CC(C)=CCC/C(C)=C/CC/C(C)=C/Cc1c(O)cc2c(c1O)CN(C(CCC(=O)O)C(=O)O)C2=O,val,8,1,1,400626 +pos,POS-C002718,CC(C)=CCC/C(C)=C/COc1c2ccoc2cc2oc(=O)ccc12,val,5,1,1,487104 +pos,POS-C002721,CC(C)=CCC/C(C)=C/COc1ccc2ccc(=O)oc2c1CC=C(C)C,val,5,1,1,494293 +pos,POS-C002726,CC(C)=CCC/C(C)=C/Cc1cc2ccc(=O)oc2cc1O,val,5,1,1,480002 +pos,POS-C002732,CC(C)=CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCC/C(C)=C/CC/C(C)=C/CO,val,6,1,1,422808 +pos,POS-C002748,CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)CC1[C@@]3(C)CC[C@H](O)C(C)(C)C3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C[C@]12C,val,8,1,1,424237 +pos,POS-C002759,CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O)C[C@]12C,val,5,1,1,420442 +pos,POS-C002761,CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C,val,8,1,1,426660 +pos,POS-C002763,CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C1CC[C@]2(C)[C@@H]1[C@H](O)CC1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C,val,8,1,1,426008 +pos,POS-C002782,CC(C)=CCc1c(O)c(CC=C(C)C)c2occ(-c3ccc(O)cc3)c(=O)c2c1O,val,8,1,1,377802 +pos,POS-C002791,CC(C)=CCc1c(O)cc2oc3cc(O)c(O)c(CCC(C)(C)O)c3c(=O)c2c1O,val,8,1,1,356586 +pos,POS-C002795,CC(C)=CCc1c(O)ccc(C(=O)[C@@H]2[C@@H](c3c(O)cc(O)c4c(=O)c(CC=C(C)C)c(-c5ccc(O)cc5O)oc34)C=C(C)C[C@H]2c2ccc(O)cc2O)c1O,val,8,1,1,422411 +pos,POS-C002796,CC(C)=CCc1c(O)ccc2c1O[C@H](c1ccc(O)cc1)CC2=O,val,5,1,1,283885 +pos,POS-C002801,CC(C)=CCc1c2c(c(O)c3c1O[C@]14C(=C[C@@H]5C[C@H]1C(C)(C)O[C@@]4(C/C=C(/C)C(=O)O)C5=O)C3=O)C=CC(C)(C)O2,val,8,1,1,554641 +pos,POS-C002802,CC(C)=CCc1c2c(c3occ(-c4ccc(O)c(O)c4)c(=O)c3c1O)C=CC(C)(C)O2,val,8,1,1,376393 +pos,POS-C002807,CC(C)=CCc1cc(-c2cc(=O)c3cc(CC=C(C)C)c(O)cc3o2)ccc1O,val,8,1,1,377783 +pos,POS-C002811,CC(C)=CCc1cc(-c2coc3cc(O)ccc3c2=O)ccc1O,val,5,1,1,278784 +pos,POS-C002814,CC(C)=CCc1cc(C2CC(=O)c3ccc(O)cc3O2)ccc1O,val,5,1,1,283917 +pos,POS-C002816,CC(C)=CCc1cc([C@@H]2CC(=O)c3ccc(O)c(CC=C(C)C)c3O2)ccc1O,val,8,1,1,379353 +pos,POS-C002821,CC(C)=CCn1cnc(N)c2ncnc1-2,val,5,1,1,3391 +pos,POS-C002827,CC(C)=C[C@H]1C[C@](C)(O)[C@@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1,val,5,1,1,500417 +pos,POS-C002853,CC(C)C(=O)NC(Cc1ccccc1)c1nc2ccccc2[nH]1,val,16,1,1,255588 +pos,POS-C002862,CC(C)C(=O)NCCNC(=O)C1CCCN(C(=O)Nc2ccccc2F)C1,val,8,1,1,270024 +pos,POS-C002865,CC(C)C(=O)N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1,val,5,1,1,452323 +pos,POS-C002866,CC(C)C(=O)Nc1cc(C(=O)N2CCC(O)(c3ccccc3)CC2)ccn1,val,8,1,1,542815 +pos,POS-C002870,CC(C)C(=O)Nc1cc(C(=O)Nc2cccnc2N2CCCCC2)ccn1,val,8,1,1,295411 +pos,POS-C002876,CC(C)C(=O)Nc1ccc(NC(=O)N2CCN(Cc3nccn3C)CC2)cc1,val,8,1,1,299611 +pos,POS-C002879,CC(C)C(=O)Nc1cccc(C(=O)OCc2ccc(Cl)c(Cl)c2)c1,val,4,1,1,205583 +pos,POS-C002881,CC(C)C(=O)Nc1cccc(NC(=O)c2cccc(-c3ncn[nH]3)c2)c1,val,8,1,1,250194 +pos,POS-C002882,CC(C)C(=O)Nc1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1,val,5,1,1,452573 +pos,POS-C002883,CC(C)C(=O)Nc1nc(CC(=O)N2C[C@@H](F)C[C@H]2CO)cs1,val,8,1,1,75221 +pos,POS-C002902,CC(C)C(C(=O)Nc1c2c(nn1C)CSC2)n1cccc1,val,10,1,2,106980 +pos,POS-C002905,CC(C)C(C(=O)O)N1CCN(C)CC1,val,8,1,1,6046 +pos,POS-C002910,CC(C)C(C)(C)NC(=O)CN1Cc2c(cnn2-c2ccccc2)C1=O,val,5,1,1,265189 +pos,POS-C002914,CC(C)C(C)C(=O)NC1(C(=O)O)CCC1,val,8,1,1,18880 +pos,POS-C002917,CC(C)C(CN(C)C)NC(=O)c1nncc2ccccc12,val,8,1,1,148816 +pos,POS-C002941,CC(C)C(NC(=O)c1cccs1)c1nnc(SCC(=O)Nc2nc3ccccc3s2)n1C,val,8,1,1,314255 +pos,POS-C002950,CC(C)C(O)Cc1cn([C@@H](C)c2ccccn2)nn1,val,8,1,1,75666 +pos,POS-C002971,CC(C)C1CCC(C(=O)N[C@H](Cc2ccccc2)C(=O)N2CCOCC2)CC1,val,5,1,1,360754 +pos,POS-C002975,CC(C)C1CCC(C(=O)N[C@H](Cc2ccccc2)C(=O)NCc2cccnc2)CC1,val,8,1,1,381483 +pos,POS-C002979,CC(C)C1CCC(CO)=CC1/C=C(\CO)C(=O)OCC1(O)CCC(C(C)C)C2C=C(C(=O)O)COC(=O)C21,val,5,1,1,404329 +pos,POS-C002990,CC(C)C1CN(S(=O)(=O)c2cnn(C(C)C)c2)CCCO1,val,5,1,1,79580 +pos,POS-C003000,CC(C)CC(=O)NC(=S)Nc1ccc2c3c(cccc13)CC2,val,8,1,1,218245 +pos,POS-C003018,CC(C)CC(C(=O)NCc1nc2ccccc2[nH]1)n1cccc1,val,8,1,1,475541 +pos,POS-C003022,CC(C)CC(C(=O)Nc1ccc2ccccc2c1)N1C(=O)c2ccccc2C1=O,val,8,1,1,548737 +pos,POS-C003026,CC(C)CC(C(=O)Nc1n[nH]c(-c2cccs2)n1)n1cccc1,val,5,1,1,140421 +pos,POS-C003032,CC(C)CC(C)(CN)NS(=O)(=O)c1cn(C)c(=O)n(C)c1=O,val,8,1,1,508547 +pos,POS-C003034,CC(C)CC(C)OC(=O)N1CCOC(Cn2cc(CO)nn2)C1,val,8,1,1,114938 +pos,POS-C003038,CC(C)CC(CN(C)C(=O)c1ccncc1Cl)NC(=O)c1ccncc1Cl,val,8,1,1,257979 +pos,POS-C003039,CC(C)CC(CO)NC(=O)CC(O)CC(=O)Cc1ccccc1,val,5,1,1,236531 +pos,POS-C003049,CC(C)CC(NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)O,val,5,1,1,471318 +pos,POS-C003058,CC(C)CC1C(=O)NCCN1C(=O)c1cc(C(C)C)[nH]c(=O)c1,val,8,1,1,194446 +pos,POS-C003062,CC(C)CC1CC(NC(=O)c2cn[nH]c2-c2ccccc2)CCO1,val,5,1,1,266792 +pos,POS-C003063,CC(C)CC1CCCN1C(=O)CCc1ncccn1,val,8,1,1,112178 +pos,POS-C003070,CC(C)CC1NC(=O)C2CC3(O)c4ccccc4NC3N2C1=O,val,5,1,1,183380 +pos,POS-C003077,CC(C)CCC(O)CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,val,8,1,1,302386 +pos,POS-C003080,CC(C)CCCCC(CC(=O)NC(CO)C(=O)O)OC(=O)CC(CCC(C)C)OC(=O)CC(O)CCC(C)C,val,8,1,1,404763 +pos,POS-C003095,CC(C)CCNC(=O)C1(C)Cn2nc(C(=O)NCCc3c[nH]c4ccccc34)cc2C(=O)N1C,val,5,1,1,381253 +pos,POS-C003114,CC(C)CCc1noc(CNC2C(=O)NCC23CCOCC3)n1,val,8,1,1,154353 +pos,POS-C003118,CC(C)CCn1cc(C(=O)N2CCN(c3cccc(F)c3)CC2C)nn1,val,5,1,1,268204 +pos,POS-C003121,CC(C)CCn1ccc2c(OCC(=O)Nc3ncc[nH]3)cccc21,val,8,1,1,225578 +pos,POS-C003125,CC(C)CN(C(=O)C1CCS(=O)(=O)CC1)C(C)C,val,8,1,1,53883 +pos,POS-C003134,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1,val,17,1,1,382185 +pos,POS-C003154,CC(C)CN1CCCCC1C(=O)O,val,8,1,1,6030 +pos,POS-C003155,CC(C)CN1CCN(C(=O)C2CCc3sc(C(=O)N(C)C)cc3C2)CC1,val,5,1,1,301571 +pos,POS-C003161,CC(C)CN1CCN(C(=O)c2n[nH]nc2Nc2ccccc2F)CC1,val,8,1,1,189765 +pos,POS-C003168,CC(C)CN1CCn2cc(S(=O)(=O)Nc3ccc(Cl)cc3F)cc2C1=O,val,5,1,1,468376 +pos,POS-C003170,CC(C)CNC(=O)/C=C/C=C/CCCCCCCC/C=C/c1ccc2c(c1)OCO2,val,8,1,1,389548 +pos,POS-C003186,CC(C)CNC(=O)c1cccc(N2C(=O)CCS2(=O)=O)c1,val,5,1,1,71832 +pos,POS-C003190,CC(C)CNS(=O)(=O)c1ccc(-c2nnc(C3CC3)o2)o1,val,8,1,1,47214 +pos,POS-C003224,CC(C)C[C@@H](C(=O)Nc1ccn(C[C@@H](O)CO)n1)N1CC(Oc2ccccc2Cl)=CC1=O,val,5,1,1,341836 +pos,POS-C003227,CC(C)C[C@@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)C(=O)O,val,5,1,1,480807 +pos,POS-C003228,CC(C)C[C@@H](NCc1c(O)ccc2c(-c3ccccc3)cc(=O)oc12)C(=O)O,val,5,1,1,336941 +pos,POS-C003229,CC(C)C[C@@H](NCc1c(O)ccc2c1oc(=O)c1ccccc12)C(=O)O,val,5,1,1,285958 +pos,POS-C003236,CC(C)C[C@H](N)C(=O)N[C@@H](C)C(=O)O,val,5,1,1,443496 +pos,POS-C003240,CC(C)C[C@H](N)C(=O)O,val,13,1,1,429022 +pos,POS-C003243,CC(C)C[C@H](NC(=O)CCCn1c(=O)[nH]c2ccccc2c1=O)C(=O)O,val,5,1,1,475875 +pos,POS-C003251,CC(C)C[C@H](NC(=O)Cn1nc(-c2cccc3ccccc23)ccc1=O)C(=O)O,val,5,1,1,336395 +pos,POS-C003255,CC(C)C[C@H](NC(=O)N1CCc2ccccc21)C(=O)O,val,5,1,1,105882 +pos,POS-C003258,CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)CN)C(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)NCC(=O)O)C(C)C,val,4,1,1,412130 +pos,POS-C003264,CC(C)C[C@H](NC(=O)[C@H](C)n1nnc2ccccc2c1=O)C(=O)O,val,5,1,1,144170 +pos,POS-C003271,CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O,val,8,1,1,419024 +pos,POS-C003288,CC(C)Cc1cc(-c2nn3c(COc4ccc(F)cc4)nnc3s2)n[nH]1,val,8,1,1,167077 +pos,POS-C003293,CC(C)Cc1cc(C(=O)NC2(C)CCS(=O)(=O)C2)cc(=O)[nH]1,val,5,1,1,110628 +pos,POS-C003295,CC(C)Cc1cc(N2CCC(Cc3nncn3C)CC2)ncn1,val,6,1,1,196092 +pos,POS-C003297,CC(C)Cc1ccc(-c2nc(-c3ccc(CN4CC(C(=O)O)C4)c(F)c3)no2)cc1,val,5,1,1,353313 +pos,POS-C003298,CC(C)Cc1ccc(C(C)C(=O)NC(C)c2ccccc2)cc1,val,8,1,1,323641 +pos,POS-C003301,CC(C)Cc1ccc(C(C)C(=O)Nc2ccc3c(c2)OCO3)cc1,val,8,1,1,291218 +pos,POS-C003306,CC(C)Cc1nc(C(=O)NC2(C)CCOCC2)cs1,val,5,1,1,77877 +pos,POS-C003309,CC(C)Cc1nc2ccccc2c(=O)n1-c1cccc2ccccc12,val,6,1,1,331363 +pos,POS-C003318,CC(C)Cc1noc(-c2cc3ccccc3c(=O)n2C)n1,val,5,1,1,130850 +pos,POS-C003335,CC(C)Cn1cc(C(=O)NCCc2c[nH]c3ccccc23)c2ccccc2c1=O,val,8,1,1,548960 +pos,POS-C003339,CC(C)Cn1cc(NC(=O)NC2(C)CCOC2)cn1,val,8,1,1,52992 +pos,POS-C003347,CC(C)Cn1ncc(C(=O)NC2CCN(c3ccc(Cl)cc3)C2=O)c1C(F)F,val,5,1,1,254755 +pos,POS-C003348,CC(C)Cn1ncc(C(=O)NCC2(O)CCCCCC2)c1C(F)F,val,5,1,1,196318 +pos,POS-C003356,CC(C)Cn1ncnc1CN1CC(CC(=O)N(C)C)c2cc(Cl)ccc21,val,8,1,1,536048 +pos,POS-C003364,CC(C)N(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CCN(CC3CCC(NS(C)(=O)=O)CC3)CC2)C1)C(C)C,val,4,1,1,554464 +pos,POS-C003365,CC(C)N(C(=O)c1coc(C2CCOCC2)n1)c1ccc(Br)cn1,val,8,1,1,178279 +pos,POS-C003371,CC(C)N(C)CC1CCN(C(=O)c2n[nH]nc2-c2ccccc2)CC1,val,8,1,1,270504 +pos,POS-C003388,CC(C)N(Cc1ccccn1)C(=O)c1cnc2c(c1)c(=O)[nH]c(=O)n2C1CC1,val,8,1,1,539056 +pos,POS-C003391,CC(C)N1C(=O)C2(CCCNC2)N=C1NC(=O)OC(C)(C)C,val,5,1,1,114883 +pos,POS-C003392,CC(C)N1C(=O)CC(NC(=O)Nc2cncc(Cl)c2)C1=O,val,5,1,1,451616 +pos,POS-C003401,CC(C)N1CC(NC(=O)c2cc(-c3ccc(F)cc3)n(C)n2)CC1=O,val,5,1,1,220617 +pos,POS-C003409,CC(C)N1CCC(N2CC3C(=O)N(c4ccccc4)C(=O)C3C2)C1=O,val,5,1,1,262101 +pos,POS-C003423,CC(C)N1CCN(CC#CCOC2CCN(c3ccc4nccn4n3)CC2)CC1,val,5,1,1,346209 +pos,POS-C003429,CC(C)N1CCN(c2ccc(C(=O)N3CCCC3)cn2)CC1,val,16,1,2,195767 +pos,POS-C003437,CC(C)NC(=O)C1(c2ccc(NC(=O)C(C)C)cc2)CCCCC1,val,13,1,1,300835 +pos,POS-C003440,CC(C)NC(=O)C1CCCC(NC(=O)C2C(C)C2(F)F)C1,val,8,1,1,113425 +pos,POS-C003460,CC(C)NC(=O)NC1(C(=O)O)CCCCC1,val,8,1,1,19039 +pos,POS-C003461,CC(C)NC(=O)NS(=O)(=O)c1cnccc1N1CCCCC1,val,8,1,1,78355 +pos,POS-C003475,CC(C)NC(=O)c1cccc(NC(=O)c2sc3ccccc3c2Cl)c1,val,8,1,1,242798 +pos,POS-C003477,CC(C)NC(=O)c1ccccc1OCC1CCN(C(=O)Cc2ccccc2Cl)CC1,val,8,1,1,369268 +pos,POS-C003483,CC(C)NCC(O)COC(Cn1c2ccccc2c2ccccc21)Cn1c2ccccc2c2ccccc21,val,8,1,1,498724 +pos,POS-C003484,CC(C)NCC(O)COc1ccc(CC(N)=O)cc1,val,16,1,1,511435 +pos,POS-C003487,CC(C)NCC(O)COc1cccc2[nH]ccc12,val,16,1,1,455179 +pos,POS-C003492,CC(C)NCC(O)c1ccccc1Cl,val,16,1,1,17130 +pos,POS-C003497,CC(C)NC[C@@H](O)COc1cccc2ccccc12,val,8,1,1,520381 +pos,POS-C003499,CC(C)NC[C@H](O)COc1cccc2ccccc12,val,8,1,1,520339 +pos,POS-C003500,CC(C)NNC(=O)c1ccncc1,val,26,1,1,441657 +pos,POS-C003521,CC(C)OC(=O)C1C2NC(=S)N[C@]1(C)Oc1ccccc12,val,8,1,1,99329 +pos,POS-C003527,CC(C)OC(=O)N1CCC(Oc2ncnc3c2cnn3-c2ccc(S(C)(=O)=O)cc2F)CC1,val,5,1,1,317314 +pos,POS-C003530,CC(C)OC(=O)OCOP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)OCOC(=O)OC(C)C,val,32,1,1,272388 +pos,POS-C003536,CC(C)OC(=O)c1ccc2nc(NC(=O)c3cccnc3)sc2c1,val,5,1,1,162382 +pos,POS-C003539,CC(C)OC1CCC(NC(=O)c2ncc3cc(Cl)ccn23)CC1,val,8,1,1,185881 +pos,POS-C003546,CC(C)OCCCNC(=O)CCc1nnc2c3cc(-c4ccccc4)nn3ccn12,val,5,1,1,341387 +pos,POS-C003547,CC(C)OCCCNC(=O)Nc1sc2c(c1C(N)=O)CC(C)(C)OC2,val,5,1,1,196615 +pos,POS-C003550,CC(C)OCCCn1c(SCC2CC2)nc2ccccc2c1=O,val,8,1,1,531421 +pos,POS-C003552,CC(C)OCc1ccc(C(=O)N2CCC(N3c4ccccc4N(C)S3(=O)=O)CC2)o1,val,8,1,1,323250 +pos,POS-C003559,CC(C)Oc1ccc(-c2[nH]nc3ncnc(N)c23)cc1F,val,4,1,1,61347 +pos,POS-C003560,CC(C)Oc1ccc(-c2c[nH]cc2CN(C)CCN)cc1,val,5,1,1,194182 +pos,POS-C003564,CC(C)Oc1ccc(-n2cnc3cc(/C=C/c4ccc(C(C)(C)O)cc4)ccc32)cc1,val,8,1,1,552103 +pos,POS-C003566,CC(C)Oc1ccc(C(=O)Cn2ccnc2)cc1-n1c(CN2CCN(C(=O)COc3ccc(Cl)cc3)CC2)nc2ccccc2c1=O,val,4,1,1,499051 +pos,POS-C003580,CC(C)Oc1ccc(C(=O)NCC(C)N(C)C2CC2)cn1,val,8,1,1,153505 +pos,POS-C003586,CC(C)Oc1ccc(C(=O)NCc2ccco2)cc1Br,val,5,1,1,91852 +pos,POS-C003600,CC(C)Oc1ccc(Cc2ccc(NC3=NCCN3)cc2)cc1,val,5,1,1,261689 +pos,POS-C003603,CC(C)Oc1ccc(NC(=O)C(C(C)C)n2cccc2)cc1,val,5,1,1,230727 +pos,POS-C003604,CC(C)Oc1ccc(NC(=O)c2cc(C3CC3)n(C)n2)cc1C(N)=O,val,8,1,1,225765 +pos,POS-C003608,CC(C)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1,val,16,1,1,205206 +pos,POS-C003616,CC(C)Oc1ccccc1C(=O)NC(=S)NCc1cccnc1,val,5,1,1,524168 +pos,POS-C003617,CC(C)Oc1ccccc1CNC(=O)N[C@H]1c2ccccc2C[C@H]1O,val,5,1,1,483784 +pos,POS-C003620,CC(C)Oc1cncc(C(=O)N2CCNC(=O)C2c2ccc(C(F)(F)F)cc2)c1,val,8,1,1,281745 +pos,POS-C003624,CC(C)Oc1ncc(-c2nc(-c3cccc4c3ccn4CCCC(=O)O)no2)cc1Cl,val,5,1,1,332477 +pos,POS-C003628,CC(C)Oc1nccnc1N1CCCC1c1cccnc1,val,8,1,1,143290 +pos,POS-C003648,CC(C)SCc1nnc2sc(-c3cccc4cccnc34)nn12,val,8,1,1,124903 +pos,POS-C003649,CC(C)SCc1nnc2sc(CSc3ccccc3)nn12,val,8,1,1,67434 +pos,POS-C003658,CC(C)Sc1nc2sc(-c3ccccc3)cc2c(=O)n1N,val,10,1,2,91034 +pos,POS-C003659,CC(C)Sc1nnc(CCCCc2nnc(SC(C)C)o2)o1,val,16,1,1,511508 +pos,POS-C003661,CC(C)[C@@H](C(=O)NCCc1c[nH]c2ccccc12)n1nnc2ccccc2c1=O,val,5,1,1,336612 +pos,POS-C003680,CC(C)[C@@H]1COC(C(C)(C)C2=N[C@H](C(C)C)CO2)=N1,val,5,1,1,515286 +pos,POS-C003689,CC(C)[C@@](O)(c1ccc2cc(OC(F)F)c(OC(F)F)cc2c1)c1cn[nH]n1,val,5,1,1,206307 +pos,POS-C003714,CC(C)[C@H](NC(=O)N[C@H]1c2ccccc2OC[C@H]1CO)C(F)(F)F,val,5,1,1,144992 +pos,POS-C003718,CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C=O)Cc1ccccc1,val,5,1,1,545765 +pos,POS-C003719,CC(C)[C@H](NC(=O)[C@H](C(C)C)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O,val,5,1,1,475880 +pos,POS-C003724,CC(C)[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)cccc1F,val,4,1,1,384502 +pos,POS-C003727,CC(C)[C@H](O)C(=O)N[C@@H](C)C(=O)N[C@@H]1C(=O)N(C)CCc2ccccc21,val,5,1,1,270257 +pos,POS-C003730,CC(C)[C@H]1C(=O)Nc2ccccc2N1C(=O)N[C@@H](Cc1ccccc1)C(=O)O,val,5,1,1,315902 +pos,POS-C003731,CC(C)[C@H]1C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N1C,val,8,1,1,554928 +pos,POS-C003733,CC(C)[C@H]1COC(C2(C3=N[C@@H](C(C)C)CO3)CCCCC2)=N1,val,10,1,1,477379 +pos,POS-C003735,CC(C)[C@H]1COC(c2cc(C(F)(F)F)ccn2)=N1,val,8,1,1,25253 +pos,POS-C003736,CC(C)[C@H]1COC(c2ccc(C(F)(F)F)cn2)=N1,val,8,1,1,25261 +pos,POS-C003737,CC(C)[C@H]1OC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](C(C)C)OC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](C(C)C)OC(=O)[C@H](Cc2ccccc2)N(C)C1=O,val,5,1,1,422514 +pos,POS-C003741,CC(C)[C@]1(C(=O)N2CCc3ccc(C(F)(F)F)cc3C2)CC[C@@H](N[C@@H]2CCc3cc(Br)ccc32)C1,val,8,1,1,399153 +pos,POS-C003750,CC(C)c1c(C(=O)O)cnn1-c1ccc(F)cc1,val,8,1,1,40130 +pos,POS-C003755,CC(C)c1c(NCc2cnnn2C)cnn1-c1ccccc1Cl,val,8,1,1,137103 +pos,POS-C003761,CC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc3c(ccn3C)c2)c(O)cc1O,val,6,1,1,283343 +pos,POS-C003770,CC(C)c1cc(C(=O)N(C)Cc2cccc3ccccc23)n[nH]1,val,8,1,1,255538 +pos,POS-C003771,CC(C)c1cc(C(=O)N/N=C/c2cc3c(cc2Cl)OCO3)c(O)c(C(C)C)c1,val,7,1,1,487253 +pos,POS-C003772,CC(C)c1cc(C(=O)N2CC(OCc3cccc4ccccc34)C2)no1,val,8,1,1,313125 +pos,POS-C003785,CC(C)c1cc(C(=O)N[C@@H]2C=C[C@H](CO)C2)nn1-c1ccccc1,val,5,1,1,480242 +pos,POS-C003792,CC(C)c1cc(C(=O)O)nn1-c1ccccn1,val,7,1,1,25414 +pos,POS-C003794,CC(C)c1cc(C(=O)O)nn1C(C)(C)C,val,8,1,1,18429 +pos,POS-C003825,CC(C)c1ccc(-c2nc(CC(=O)N[C@@H](Cc3ccccc3)C(=O)O)cs2)cc1,val,5,1,1,353489 +pos,POS-C003828,CC(C)c1ccc(-n2nnc(C(=O)NC3CCCC3)c2N)cc1,val,5,1,1,191042 +pos,POS-C003831,CC(C)c1ccc(/C=N\NC(=O)c2ccc(O)cc2)cc1,val,8,1,1,171419 +pos,POS-C003837,CC(C)c1ccc(C(=O)NC2(CC(=O)O)CCOCC2)nc1,val,8,1,1,148587 +pos,POS-C003847,CC(C)c1ccc(CN(C(=O)c2ccc(C(C)(C)C)cc2)C2CCS(=O)(=O)C2)cc1,val,8,1,1,381585 +pos,POS-C003854,CC(C)c1ccc(Cn2nccc2NC(=O)N2CCOC3(CCCOC3)C2)cc1,val,8,1,1,345142 +pos,POS-C003857,CC(C)c1ccc(NC(=O)CN2C(=O)C3CCCCN3c3ccc(C(=O)N4CCOCC4)cc32)cc1,val,5,1,1,399775 +pos,POS-C003868,CC(C)c1ccc(OCC(=O)N2CCCC2)c(Br)c1,val,8,1,1,105097 +pos,POS-C003869,CC(C)c1ccc(OCC(=O)N2CCCN(C3CCOC3)CC2)cc1,val,8,1,1,300958 +pos,POS-C003872,CC(C)c1ccc(OCC(=O)NC2CN(c3ccccn3)C2)cc1,val,8,1,1,480432 +pos,POS-C003873,CC(C)c1ccc(OCC(=O)NCC2CC(=O)N(c3ccc4c(c3)OCO4)C2)cc1,val,8,1,1,355933 +pos,POS-C003880,CC(C)c1ccc(S(=O)(=O)Nc2cnc(N3CCCC(CN4CCCC4)C3)c(C(=O)O)c2)cc1,val,5,1,1,381776 +pos,POS-C003894,CC(C)c1cccc(O)c(=O)c1,val,8,1,1,2986 +pos,POS-C003895,CC(C)c1cccc(OC(C(=O)N2CCC(C(N)=O)CC2)c2ccccc2)c1,val,5,1,1,357653 +pos,POS-C003897,CC(C)c1cccc(S(=O)(=O)NC(=O)CCC2Cc3ccccc3NC2=O)c1,val,5,1,1,317847 +pos,POS-C003899,CC(C)c1ccccc1C(=O)NC1CCOC2(C1)CC(C(=O)O)C2,val,5,1,1,267964 +pos,POS-C003902,CC(C)c1ccccc1NC(=O)CN1CCC(Cc2cnn(C)c2)C1,val,8,1,1,299116 +pos,POS-C003920,CC(C)c1csc(-c2ccc(S(=O)(=O)NCCN3CCCCC3C)s2)n1,val,8,1,1,235973 +pos,POS-C003938,CC(C)c1nc(CC(=O)O)n(C)n1,val,5,1,1,435906 +pos,POS-C003952,CC(C)c1nc(NC(=O)c2cc3c(Cl)cccc3[nH]2)n[nH]1,val,13,1,2,453854 +pos,POS-C003955,CC(C)c1nc(S(=O)(=O)N2CCC(c3ccsc3)C2)cn1C,val,8,1,1,108535 +pos,POS-C003956,CC(C)c1nc(S(=O)(=O)NC(=O)[C@H]2OCC[C@H]2C)cn1C,val,5,1,1,52173 +pos,POS-C003971,CC(C)c1nc2ccccc2n1C1CN(Cc2cccc(C#N)c2)C1,val,8,1,1,313405 +pos,POS-C003975,CC(C)c1ncc(C(=O)O)s1,val,8,1,1,434514 +pos,POS-C003982,CC(C)c1nccc(N2CCN(c3cc(=O)[nH]nc3-c3ccccc3)CC2)n1,val,8,1,1,487847 +pos,POS-C003989,CC(C)c1ncnc(N(C)CC2CN(C(=O)OC(C)(C)C)C2)c1F,val,8,1,1,471651 +pos,POS-C003990,CC(C)c1ncncc1C(=O)NC1CCOC(C)(C)C1,val,8,1,1,112259 +pos,POS-C003991,CC(C)c1ncncc1C(=O)NCC(C)(C)C(=O)O,val,5,1,1,50157 +pos,POS-C004005,CC(C)c1nnc(C2CCN(S(=O)(=O)c3ccccc3)CC2)o1,val,8,1,1,145875 +pos,POS-C004007,CC(C)c1nnc(N2CCC(COc3ccc4nnc(C5CC5)n4n3)C2)s1,val,5,1,1,229637 +pos,POS-C004017,CC(C)c1nnc2c(=O)n(CC(=O)N3CCN(c4ccc(F)cc4)CC3)c3ccccc3n12,val,5,1,1,366443 +pos,POS-C004038,CC(C)c1noc(CN2CCC(COc3cnccn3)CC2)n1,val,5,1,1,151549 +pos,POS-C004043,CC(C)c1noc(CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)n1,val,8,1,1,229278 +pos,POS-C004057,CC(C)c1nsc(N2CCN(c3nc4ccccc4o3)CC2)n1,val,8,1,1,140426 +pos,POS-C004071,CC(C)c1scnc1C(=O)O,val,5,1,1,434509 +pos,POS-C004073,CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21,val,13,1,1,549122 +pos,POS-C004094,CC(C)n1cc(C(=O)N2CCOc3cc(O)ccc3C2)cn1,val,5,1,1,138367 +pos,POS-C004099,CC(C)n1cc(CC(=O)O)c2ccccc21,val,8,1,1,44000 +pos,POS-C004100,CC(C)n1cc(CN2CCCC(CCC(=O)O)C2)cn1,val,8,1,1,114286 +pos,POS-C004105,CC(C)n1cc2c(n1)C(NC(=O)Cc1c[nH]c3cccc(Cl)c13)CCC2,val,8,1,1,288809 +pos,POS-C004109,CC(C)n1ccc(C(=O)N2C[C@@H](C(=O)O)[C@H](c3ccccc3)C2)n1,val,8,1,1,221080 +pos,POS-C004112,CC(C)n1ccc(C(=O)NCC2CCCCO2)n1,val,8,1,1,51937 +pos,POS-C004116,CC(C)n1ccc(CC(=O)N2CCCC(c3ccnn3C)C2)n1,val,8,1,1,194952 +pos,POS-C004125,CC(C)n1cccc1CNC(=O)COc1cccc2c1ccn2C,val,5,1,1,480440 +pos,POS-C004130,CC(C)n1cnc(S(=O)(=O)N(C)C2CN(Cc3noc4ccc(Cl)cc34)C2)c1,val,16,1,2,223481 +pos,POS-C004134,CC(C)n1cnc(S(=O)(=O)N2CCC(C(=O)NCCC3=CCCCC3)CC2)c1,val,8,1,1,301894 +pos,POS-C004138,CC(C)n1cnc(S(=O)(=O)N2CCN(c3ncnc(-c4ccccc4)c3F)CC2)c1,val,8,1,1,483620 +pos,POS-C004149,CC(C)n1cnc2cc(C(=O)O)ccc21,val,8,1,1,13028 +pos,POS-C004150,CC(C)n1cnc2cc(CNC(=O)Cc3c[nH]c4ccccc34)ccc21,val,8,1,1,313558 +pos,POS-C004165,CC(C)n1nc(-c2ccco2)cc1NC(=O)Cc1cncnc1,val,8,1,1,131702 +pos,POS-C004170,CC(C)n1nc(C(=O)O)c2ccccc2c1=O,val,5,1,1,24443 +pos,POS-C004172,CC(C)n1nc(I)c2c(N)ncnc21,val,8,1,1,434824 +pos,POS-C004174,CC(C)n1ncc(C(=O)Nc2ccc(Cl)cc2)c1N,val,5,1,1,42978 +pos,POS-C004178,CC(C)n1ncc2c(C(=O)O)cc(C3CC3)nc21,val,8,1,1,43386 +pos,POS-C004182,CC(C)n1ncc2cnc(Nc3cc(C4CCNC4)nc(N4CCC(F)(F)C4)n3)cc21,val,5,1,1,321378 +pos,POS-C004185,CC(C)n1nccc1C(=O)N1CCCC1c1cccnc1,val,8,1,1,143316 +pos,POS-C004188,CC(C)n1nccc1C(=O)O,val,9,1,1,557874 +pos,POS-C004195,CC(C)n1ncnc1N1C(=O)CN(CCc2ccccc2)C1=O,val,8,1,1,139966 +pos,POS-C004198,CC(C)n1nnc2ccc(NC(=O)CCn3cccc3)cc2c1=O,val,10,1,2,177281 +pos,POS-C004202,CC(C1CC1)N(Cc1ccccc1)C(=O)CC(N)c1ccccc1,val,8,1,1,321512 +pos,POS-C004206,CC(C1CC1)n1nccc1NC(=O)c1coc(C2CCOCC2)n1,val,8,1,1,188472 +pos,POS-C004215,CC(CC(=O)Nc1ccc(Br)cc1)n1cncn1,val,5,1,1,24901 +pos,POS-C004218,CC(CC(=O)O)C1CCCN(S(=O)(=O)c2ccc(F)c(F)c2F)C1,val,5,1,1,98750 +pos,POS-C004231,CC(CC12CCCN1C(=O)C1CCCN1C2=O)OC(N)=O,val,5,1,1,77051 +pos,POS-C004236,CC(CCCCCC(CCCCCCCCCCCC(CC(=O)O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,val,8,1,1,419926 +pos,POS-C004238,CC(CCCNCCO)Nc1ccnc2cc(Cl)ccc12,val,8,1,1,520524 +pos,POS-C004239,CC(CCN1CCN(c2ccc(F)cc2)CC1)NC(=O)c1cccnc1,val,5,1,1,294539 +pos,POS-C004240,CC(CCNC(=O)N1CC(C(C)(C)O)C1)c1cccc(C(F)(F)F)c1,val,8,1,1,232717 +pos,POS-C004263,CC(CN1C(C)CCCC1C)OC(=O)c1ccc(Cl)cc1Cl,val,16,1,2,526059 +pos,POS-C004269,CC(CN1CCCC1=O)NC(=O)NCc1cccc(Cl)c1Cl,val,5,1,1,101848 +pos,POS-C004272,CC(CN1CCCCC1)NC(=O)NC1c2ccccc2CC12CCOCC2,val,8,1,1,346428 +pos,POS-C004286,CC(CNC(=O)NCC1(N2CCOCC2)CCCCC1)N1CCOCC1,val,8,1,1,273327 +pos,POS-C004296,CC(CNC(=O)c1cccc2[nH]c(=O)oc12)c1cccc(F)c1,val,5,1,1,161887 +pos,POS-C004304,CC(CNCc1ccc(Br)cc1)Oc1ccccn1,val,8,1,1,94837 +pos,POS-C004306,CC(CNCc1cccc(Cl)c1Cl)Oc1ccccn1,val,8,1,1,513274 +pos,POS-C004313,CC(COc1ccc(Oc2ccccc2)cc1)Oc1ccccn1,val,8,1,1,280810 +pos,POS-C004317,CC(CS(=O)(=O)c1ccc(Br)cc1)N1CCCCC1,val,8,1,1,75063 +pos,POS-C004318,CC(CS(=O)(=O)c1cccc2cccnc12)N1CCCCC1,val,8,1,1,186599 +pos,POS-C004324,CC(Cc1ccc(Cl)cc1Cl)NC(=O)N1CCNC(=O)C1,val,5,1,1,67964 +pos,POS-C004329,CC(Cc1cccc(C(F)(F)F)c1)NCCOC(=O)c1ccccc1,val,16,1,1,251800 +pos,POS-C004359,CC(Cn1cnc2ccccc21)C(=O)O,val,8,1,1,12994 +pos,POS-C004368,CC(N(C)Cc1nnc2n1CCCCC2)C(C)(C)O,val,8,1,1,511897 +pos,POS-C004383,CC(N)CC(=O)NCc1cccnc1Oc1cccc(S(C)(=O)=O)c1,val,8,1,1,183996 +pos,POS-C004385,CC(N)CC(=O)Nc1ccc(Oc2ccc(C(F)(F)F)cc2)nc1,val,8,1,1,126131 +pos,POS-C004387,CC(N)CCCC(C)(C)O,val,10,1,1,436624 +pos,POS-C004388,CC(N)CCNS(=O)(=O)c1ccc2c(c1)CCCC2,val,8,1,1,77869 +pos,POS-C004396,CC(NC(=O)C(F)(F)C(F)(F)C(=O)NC(C)C1CC2CCC1C2)C1CC2CCC1C2,val,8,1,1,346081 +pos,POS-C004399,CC(NC(=O)C(c1ccccc1)N1CCC(O)CC1)C(=O)NCc1ccccc1,val,6,1,1,358749 +pos,POS-C004420,CC(NC(=O)C1CCN(Cc2cn(C)c3ccccc23)CC1)c1ccc(F)cc1,val,5,1,1,368588 +pos,POS-C004429,CC(NC(=O)C1c2ccccc2Oc2ccccc21)C1CC2CCC1C2,val,8,1,1,355389 +pos,POS-C004437,CC(NC(=O)CC1CCCCC1)C(=O)NC1CCN(c2ccccn2)C1,val,5,1,1,301058 +pos,POS-C004441,CC(NC(=O)CCCNC(=O)c1cnccn1)c1nnc2ccccn12,val,8,1,1,468831 +pos,POS-C004456,CC(NC(=O)Cc1cccn1-c1cccc(Cl)c1)c1cccnc1,val,8,1,1,244847 +pos,POS-C004481,CC(NC(=O)NC1CC(C(=O)O)C1)C1CCCCC1,val,5,1,1,79030 +pos,POS-C004488,CC(NC(=O)Nc1ccc2c(c1)C(=O)NC2=O)c1ccc(C#N)cc1,val,3,1,1,200735 +pos,POS-C004502,CC(NC(=O)c1cc2ccccn2c1)C(=O)N1CCCCC1C,val,5,1,1,227453 +pos,POS-C004503,CC(NC(=O)c1cc2ncccn2n1)C1CCN(CC(F)(F)F)CC1,val,8,1,1,141784 +pos,POS-C004510,CC(NC(=O)c1ccc(Cl)cc1)c1nnc2ccccn12,val,8,1,1,512334 +pos,POS-C004522,CC(NC(=O)c1ccccc1)C(=O)O,val,5,1,1,2145 +pos,POS-C004528,CC(NC(=O)c1ccco1)C(=O)N1CCCC(CCC(=O)O)C1,val,5,1,1,148704 +pos,POS-C004535,CC(NC(=O)c1cn(C)c2c(=O)n(Cc3ccccc3)c(=O)[nH]c12)c1ccccc1,val,5,1,1,351225 +pos,POS-C004548,CC(NC(CCO)C1CCCCC1)c1ccc(=O)[nH]n1,val,8,1,1,114278 +pos,POS-C004552,CC(NC1CCOC2(CCC2)C1)C(C)(C)n1cncn1,val,8,1,1,114857 +pos,POS-C004560,CC(NCc1ccc(-c2ccccc2)cc1)C(O)c1ccccc1,val,8,1,1,336885 +pos,POS-C004568,CC(NS(C)(=O)=O)c1nnc(N2CC=C(c3cccc(Cl)c3)CC2)n1C,val,8,1,1,186000 +pos,POS-C004570,CC(Nc1c(C#N)c(=O)n(C)c(=O)n1C)c1ccsc1,val,5,1,1,42376 +pos,POS-C004594,CC(O)(CCc1ccccc1)CNC(=O)c1ccc(Cl)cc1,val,5,1,1,216311 +pos,POS-C004601,CC(O)(CNC(=O)CCCc1ccc2[nH]c(=O)[nH]c2c1)C(=O)O,val,5,1,1,103489 +pos,POS-C004605,CC(O)(CNC(=O)Cc1ccc(F)cc1)Cc1ccsc1,val,5,1,1,134347 +pos,POS-C004609,CC(O)(CNC(=O)NCc1ccc(F)cc1)c1ccc2c(c1)OCO2,val,5,1,1,213189 +pos,POS-C004624,CC(O)(Cn1cncn1)c1ccc(Oc2ccc(Cl)cc2)cc1C(F)(F)F,val,8,1,1,201295 +pos,POS-C004651,CC(O)CCNC(=O)Nc1ccccc1N1CC2CCC1C2,val,8,1,1,194267 +pos,POS-C004659,CC(O)Cc1cn(CCc2nc3ccccc3c(=O)[nH]2)nn1,val,8,1,1,97375 +pos,POS-C004661,CC(O)[C@H](C)[C@H](N)C(=O)O,val,5,1,1,429090 +pos,POS-C004662,CC(O)c1cc(C(=O)N[C@@H](C)Cn2ccc(-c3ccc(C#N)c(Cl)c3)n2)n[nH]1,val,13,1,1,248477 +pos,POS-C004666,CC(O)c1ccc(-c2ccc(CNn3nnnc3N)o2)cc1,val,5,1,1,67522 +pos,POS-C004681,CC(OC(=O)c1ccccc1C(=O)O)c1ccccc1C(F)(F)F,val,5,1,1,157892 +pos,POS-C004684,CC(ONC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)Nc1ccc(Cl)cc1,val,5,1,1,471848 +pos,POS-C004686,CC(Oc1cc(Cl)ccc1Cl)C(=O)N/N=C/c1ccnn1C,val,5,1,1,60323 +pos,POS-C004687,CC(Oc1ccc(-c2ccccc2)cc1)C(=O)NCc1cccs1,val,5,1,1,280779 +pos,POS-C004691,CC(Oc1ccc(Cl)cc1)C(=O)N/N=C/c1ccsc1,val,5,1,1,58842 +pos,POS-C004705,CC(Oc1ccc2c(c1)OCO2)C(=O)N1CCC(n2nccn2)CC1,val,13,1,2,181227 +pos,POS-C004729,CC(Oc1ccccc1)C(=O)N1CCCN(C2CCSC2)CC1,val,8,1,1,234845 +pos,POS-C004737,CC(Oc1ccccc1)C(=O)NCC1CCN(c2cnccn2)CC1,val,8,1,1,265436 +pos,POS-C004747,CC(Oc1ccccc1)C(=O)NCc1ccnc(-c2ccsc2)c1,val,8,1,1,246148 +pos,POS-C004748,CC(Oc1ccccc1)C(=O)NCc1cncc(-c2cccs2)c1,val,8,1,1,246164 +pos,POS-C004756,CC(Oc1ccccc1)C(=O)Nc1ncccc1OCc1ccccc1,val,8,1,1,308647 +pos,POS-C004771,CC(Oc1coc(CN2CCN(C(=O)c3ccco3)CC2)cc1=O)c1ccccc1,val,8,1,1,353616 +pos,POS-C004781,CC(c1cc(F)ccc1F)N(C)C(=O)c1cnc(C2(C)OCCO2)s1,val,8,1,1,170532 +pos,POS-C004785,CC(c1ccc(Cl)cc1)N1CCc2c(n(C)[nH]c2=O)C1,val,5,1,1,98193 +pos,POS-C004792,CC(c1ccccc1)C(N)C(=O)O,val,5,1,1,3654 +pos,POS-C004799,CC(c1ccccc1)N1CCC1C(O)(c1ccccc1)c1ccccc1,val,8,1,1,366832 +pos,POS-C004807,CC(c1ccccc1F)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1,val,8,1,1,542413 +pos,POS-C004842,CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)NCc1cccc(OC)c1,val,5,1,1,389690 +pos,POS-C004845,CC/C=C\C[C@H]1C(=O)C=C[C@@H]1CCCCCCCC(=O)O,val,8,1,1,237204 +pos,POS-C004852,CC1(C(=O)NC2CC(=O)N(C3CC3c3ccccc3)C2)CCC(=O)NC1,val,8,1,1,484361 +pos,POS-C004860,CC1(C(=O)Nc2nc3c(s2)CNCC3)CCCC1,val,5,1,1,50464 +pos,POS-C004876,CC1(C(=O)O)CCN(C(=O)c2ccccc2)CC1,val,8,1,1,70080 +pos,POS-C004882,CC1(C)C(=O)N2c3ccccc3C(O)(CC(C(=O)O)n3cnc4ccccc4c3=O)C2N1O,val,10,1,1,351435 +pos,POS-C004888,CC1(C)C(=O)Nc2cc(C(=O)NCc3cccc(N4CCOCC4)n3)ccc21,val,8,1,1,318406 +pos,POS-C004893,CC1(C)C(C(=O)N2CCC(C(=O)O)CC2)C1(C)C,val,8,1,1,511653 +pos,POS-C004897,CC1(C)C(O)CC[C@@]2(C)C1CC[C@](C)(O)C2COc1ccc2ccc(=O)oc2c1,val,13,1,1,549829 +pos,POS-C004901,CC1(C)C2CCC1(CS(=O)(=O)Nc1ccccn1)C(=O)C2,val,13,1,1,459529 +pos,POS-C004911,CC1(C)C=Cc2c(ccc3c(=O)cc(-c4ccccc4)oc23)O1,val,6,1,1,275869 +pos,POS-C004921,CC1(C)CC(=O)C2=C(C1)N(CC1CCCO1)C(=O)C2(NC(=O)c1cccs1)C(F)(F)F,val,8,1,1,315243 +pos,POS-C004925,CC1(C)CC(=O)C2=C(C1)Nc1ccccc1NC2c1ccccn1,val,13,1,1,538874 +pos,POS-C004949,CC1(C)CC(NC(=O)C23CCC(C)(C2Br)C3(C)C)CC(C)(C)N1,val,5,1,1,273060 +pos,POS-C004953,CC1(C)CC(NC(=O)COc2ccc3ccccc3c2)CC(C)(C)N1,val,8,1,1,488572 +pos,POS-C004954,CC1(C)CC(NC(=O)Cn2ccc3ccccc32)CCO1,val,5,1,1,186504 +pos,POS-C004973,CC1(C)CC(NC(=O)c2cnn(-c3ccccc3F)c2)CCO1,val,8,1,1,179300 +pos,POS-C004980,CC1(C)CC(Oc2ccc(-c3ccc(-c4cn[nH]c4)cc3O)nn2)CC(C)(C)N1,val,8,1,1,342352 +pos,POS-C004984,CC1(C)CC1C(=O)N1CC2CN(c3ccc(C#N)cn3)CC2C1,val,8,1,1,475557 +pos,POS-C004985,CC1(C)CC1C(=O)N1CCC(Oc2ncc(-c3ccncc3)cn2)CC1,val,8,1,1,293187 +pos,POS-C005003,CC1(C)CCC(C)(C)c2cc(Cn3cccn3)c(/C=C/c3ccc(C(=O)O)cc3)cc21,val,8,1,1,552181 +pos,POS-C005008,CC1(C)CCC(CNC(=O)Cc2nc3ncccn3n2)CC1,val,8,1,1,151314 +pos,POS-C005009,CC1(C)CCC(CNc2ncnc3ccc(F)cc23)O1,val,8,1,1,98782 +pos,POS-C005018,CC1(C)CCC(c2ccc(Cl)cc2)=C(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(N[C@H](CCN5CCOCC5)CSc5ccccc5)c(S(=O)(=O)C(F)(F)F)c4)cc3)CC2)C1,val,3,1,1,423209 +pos,POS-C005023,CC1(C)CCCC1c1nc(Cc2ccc3cn[nH]c3c2)no1,val,5,1,1,180744 +pos,POS-C005031,CC1(C)CCCN1C(=O)c1ccn(Cc2ccccc2)n1,val,8,1,1,182821 +pos,POS-C005032,CC1(C)CCCNC1C(=O)NCc1ccccc1OC(F)(F)F,val,7,1,1,463508 +pos,POS-C005033,CC1(C)CCCNC1C(=O)O,val,8,1,1,501954 +pos,POS-C005045,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)c6ccccc6C(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,val,5,1,1,555779 +pos,POS-C005054,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(C(=O)O)C5CC[C@]43C)[C@@H]2C1,val,3,1,1,426769 +pos,POS-C005059,CC1(C)CC[C@]23CO[C@@]4(CCC5[C@@]6(C)CC[C@H](O[C@@H]7OC[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@@](C)(CO)C6CC[C@@]5(C)[C@]4(C)C[C@H]2OC2OCC(O)C(O)C2O)C3C1,val,5,1,1,557133 +pos,POS-C005070,CC1(C)CN(C(=O)C2CC2)CCN1S(=O)(=O)c1cncc(F)c1,val,10,1,1,459449 +pos,POS-C005074,CC1(C)CN(C(=O)Cn2c(=O)cnc3ccccc32)C1c1ccccc1,val,5,1,1,311006 +pos,POS-C005076,CC1(C)CN(C(=O)NCc2ccccc2Cn2cccn2)CCCN1,val,5,1,1,270512 +pos,POS-C005084,CC1(C)CN(C(=O)c2ccc(S(C)(=O)=O)cc2)C1c1ccccc1,val,5,1,1,257593 +pos,POS-C005089,CC1(C)CN(c2ncnc3[nH]ncc23)Cc2ccccc2O1,val,8,1,1,131655 +pos,POS-C005090,CC1(C)CN(c2ncnc3sc4c(c23)CCC4)CCS1(=O)=O,val,6,1,1,514177 +pos,POS-C005092,CC1(C)CNC(=O)C1NCc1nnc(-c2ccccc2)o1,val,8,1,1,100093 +pos,POS-C005107,CC1(C)C[C@@H]1C(=O)NC[C@H]1CC[C@H](c2ccccc2)O1,val,8,1,1,191647 +pos,POS-C005115,CC1(C)Cc2c(ccc3ccccc23)C(NNC(=O)c2ccc(Br)cc2)=N1,val,4,1,1,330965 +pos,POS-C005121,CC1(C)Cc2cccc(OCc3ccc(C(=O)NCCN4CCOCC4)cc3)c2O1,val,8,1,1,494267 +pos,POS-C005133,CC1(C)OB(O)c2cc(NC(=O)c3ccc(F)cc3C(F)(F)F)ccc21,val,5,1,1,465701 +pos,POS-C005135,CC1(C)OC1COc1c2ccoc2cc2oc(=O)ccc12,val,5,1,1,122173 +pos,POS-C005137,CC1(C)OC2CC(=O)OCC23C1CC(=O)C1(C)C2=CC(=O)OC(c4ccoc4)C2(C)CCC13,val,5,1,1,387690 +pos,POS-C005157,CC1(C)Oc2cc3oc(=O)ccc3cc2C[C@@H]1O,val,5,1,1,62436 +pos,POS-C005177,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OCOC(=O)[C@@H]1N2C(=O)C[C@H]2S(=O)(=O)C1(C)C,val,5,1,1,495258 +pos,POS-C005178,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCN(S(C)(=O)=O)C3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O,val,13,1,1,542889 +pos,POS-C005186,CC1(C)[C@H](C(=O)O)[C@H]1c1ccncc1Cl,val,8,1,1,12639 +pos,POS-C005195,CC1(CC(=O)N/N=C/c2c(Cl)cccc2Cl)OCCO1,val,4,1,1,41138 +pos,POS-C005199,CC1(CCN2CCCCC2)C(=O)CCc2ccccc21,val,5,1,1,476883 +pos,POS-C005222,CC1(N)CCN(c2cnc3c(-c4cccc(Cl)c4Cl)[nH]nc3n2)CC1,val,5,1,1,170005 +pos,POS-C005228,CC1(NC(=O)Nc2cnc(-c3ccccc3)nc2)CCC1,val,8,1,1,135482 +pos,POS-C005229,CC1(NC(=O)c2ccc(-c3ccc(F)cc3)o2)CCOCC1,val,5,1,1,171224 +pos,POS-C005231,CC1(NC(=O)c2ccc3c(c2)S(=O)(=O)Nc2ncnn2-3)CCC1,val,5,1,1,64550 +pos,POS-C005232,CC1(NC(=O)c2cccc(C(=O)O)n2)CCC1,val,8,1,1,450029 +pos,POS-C005235,CC1(NC(=O)c2csc(S(N)(=O)=O)c2)CCOC1,val,5,1,1,4536 +pos,POS-C005236,CC1(NS(=O)(=O)c2cc(Cl)cnc2N)CCOC1,val,5,1,1,4249 +pos,POS-C005240,CC1(O)CCCN(C(=O)NC2CCN(c3ccccc3)C2=O)C1,val,8,1,1,190060 +pos,POS-C005245,CC1(O)CCN(C2CCN(C(=O)CCNC(=O)c3cc4ccccc4[nH]3)CC2)C1,val,8,1,1,345134 +pos,POS-C005261,CC1(c2cccc(CNC(=O)CN3C(=O)Cn4c(cc5ccccc54)C3=O)c2)NC(=O)NC1=O,val,5,1,1,363308 +pos,POS-C005262,CC1(c2cccc(NC(=O)CCC3CCNCC3)c2)NC(=O)NC1=O,val,8,1,1,231627 +pos,POS-C005268,CC1(c2nc(-c3ccnc(N4CCOCC4)c3)no2)CC1,val,8,1,1,100190 +pos,POS-C005277,CC12CCC(C(=O)NCCCCCNC(=O)C34CCC(C)(C(=O)C3)C4(C)C)(CC1=O)C2(C)C,val,8,1,1,396806 +pos,POS-C005294,CC1=C(C(=O)Nc2cc3cn[nH]c3cc2F)C(c2ccc(Cl)cc2F)N=C(c2ccnc(Cl)c2)N1,val,7,1,1,361515 +pos,POS-C005298,CC1=C(C(=O)Nc2cccc(C)n2)C(c2ccsc2)C2=C(CCCC2=O)N1,val,5,1,1,311179 +pos,POS-C005299,CC1=C(C(=O)Nc2ccccc2)C(c2ccc(C)o2)NC(=S)N1,val,5,1,1,167449 +pos,POS-C005300,CC1=C(C(=O)Nc2ccccc2)C(c2ccccc2)NC(=S)N1C,val,5,1,1,249929 +pos,POS-C005302,CC1=C(C(=O)Nc2ccccc2)SCCO1,val,5,1,1,25750 +pos,POS-C005310,CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)C3=CCC=CC3)[C@H]2SC1,val,5,1,1,139370 +pos,POS-C005315,CC1=C(C(=O)OC(C)C)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OC2CN(C(c3ccccc3)c3ccccc3)C2)=C(N)N1,val,16,1,1,412453 +pos,POS-C005317,CC1=C(C(=O)OC(C)C)C(c2cccnc2)n2nnnc2N1,val,13,1,2,67463 +pos,POS-C005341,CC1=C(CCC(C)COC2OC(CO)C(O)C(O)C2O)OC2CC3C4CCC5CC(OC6OC(CO)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)CCC5(C)C4CCC3(C)C12,val,8,1,1,422768 +pos,POS-C005348,CC1=C(CC[C@@H](C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12,val,8,1,1,500311 +pos,POS-C005356,CC1=C(c2ccc(O)cc2)C(c2ccc(OCCN3CCCCC3)cc2)Oc2cc(O)ccc21,val,8,1,1,402730 +pos,POS-C005358,CC1=C(c2ccccc2)S(=O)(=O)N=C1N1CCCN(C(=O)Cc2cccs2)CC1,val,5,1,1,315835 +pos,POS-C005379,CC1=CC(=O)C2C(C)(C)CCC[C@@]2(C)C1CC[C@@](C)(O)[C@H](O)CO,val,10,1,1,302173 +pos,POS-C005386,CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/C(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,val,10,1,1,272537 +pos,POS-C005387,CC1=CC(=O)CC(C)(C)[C@@]1(O)CC[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,val,5,1,1,273050 +pos,POS-C005393,CC1=CC(=O)CC2C1(O)CCC(C)C21CC(c2ccoc2)OC1=O,val,8,1,1,260947 +pos,POS-C005400,CC1=CC(C)(C)Nc2ccc(OC(=O)CN3C(=O)CCC3=O)cc21,val,8,1,1,217947 +pos,POS-C005417,CC1=CCC2C(C)(CO)CCCC2(CO)C1CO,val,5,1,1,515328 +pos,POS-C005425,CC1=NC(C)C(=O)Nc2cc(Br)ccc21,val,5,1,1,447690 +pos,POS-C005431,CC1=NN(C(=O)c2c(Cl)c(C)nn2C)C(O)(C(F)(F)F)C1,val,13,1,1,12477 +pos,POS-C005432,CC1=NN(C(=O)c2ccc(Br)cc2)C(O)(C(C)(C)C)C1,val,5,1,1,101781 +pos,POS-C005433,CC1=NN(C(=O)c2ccc(C(C)(C)C)cc2)C(O)(c2cccnc2)C1,val,5,1,1,289597 +pos,POS-C005436,CC1=NN(C)C(=O)C1CC(=O)O,val,8,1,1,558053 +pos,POS-C005437,CC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C\c1ccc(-c2cc(C)c(C)cc2[N+](=O)[O-])o1,val,5,1,1,362048 +pos,POS-C005439,CC1=NN(c2ccc(C(=O)O)cc2)CC1,val,8,1,1,13049 +pos,POS-C005441,CC1=NN(c2ccccc2)C(=O)C1,val,13,1,1,502678 +pos,POS-C005442,CC1=NN(c2ccccc2)C(=O)C1/C(=N/NC(=O)c1ccc(Cl)cc1)C(F)(F)F,val,8,1,1,239150 +pos,POS-C005448,CC1=NNC(=O)C1CCNC(=O)c1nn(C)c2c1C[C@H](C)O[C@@H]2C,val,8,1,1,151654 +pos,POS-C005450,CC1=NOC(CNc2nc(-c3cccnc3)nc3c2CCC3)C1,val,8,1,1,176773 +pos,POS-C005454,CC1=Nc2cccc(C(=O)O)c2C1(C)C,val,8,1,1,449611 +pos,POS-C005468,CC1C(O)C(O)C2C(C(=O)OCCc3ccc(O)cc3)=COC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C12,val,8,1,1,549788 +pos,POS-C005475,CC1CC(=O)C2=C(CCC3(O)C(O)c4c(O)cccc4C(=O)C23O)C1,val,5,1,1,534197 +pos,POS-C005480,CC1CC(=O)NC(=S)N1c1ccc(Oc2ccccc2)cc1,val,5,1,1,164563 +pos,POS-C005484,CC1CC(=O)[C@]2(O)C(C(=O)OCCc3ccc(O)cc3)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12,val,8,1,1,370587 +pos,POS-C005487,CC1CC(C(=O)N2CCC(C3CCOC3)C2)CC(=O)N1,val,5,1,1,515167 +pos,POS-C005491,CC1CC(C(=O)O)CN(C(=O)Cc2ccc3c(c2)CCCO3)C1,val,8,1,1,229860 +pos,POS-C005499,CC1CC(C)CC2(C1)NC(=O)N(CC(=O)Nc1ccc3nccnc3c1)C2=O,val,8,1,1,290661 +pos,POS-C005506,CC1CC(C)CN(C(C)(C)CNC(=O)NCCc2ccccn2)C1,val,8,1,1,272899 +pos,POS-C005516,CC1CC(C)CN(c2ncnc3c2cnn3-c2ccc(F)cc2)C1,val,6,1,1,216822 +pos,POS-C005517,CC1CC(C)CN(c2nnc(C3CCC3)n2CC(=O)N(C)C)C1,val,8,1,1,197525 +pos,POS-C005531,CC1CC(NS(=O)(=O)c2cc(F)ccc2NCC(=O)N(C)C)C1,val,5,1,1,460195 +pos,POS-C005541,CC1CC1C(=O)NCC(=O)O,val,5,1,1,431481 +pos,POS-C005544,CC1CC1C(=O)Nc1n[nH]c2nc(C(F)(F)F)ccc12,val,8,1,1,22478 +pos,POS-C005546,CC1CC1c1nc(-c2ccccc2OC(F)(F)F)no1,val,5,1,1,36752 +pos,POS-C005556,CC1CCC(C(C)C)C(OCC(O)CNC(C)(C)C)C1,val,5,1,1,197974 +pos,POS-C005575,CC1CCC2(C)C(C(=O)O)=CCCC2C1(C)CCC(CCO)COC(=O)/C=C/c1ccc(O)c(O)c1,val,8,1,1,404172 +pos,POS-C005588,CC1CCC2C(C)(C)[C@H](O)CC[C@]2(C)C12Cc1c(O)cc3c(c1O2)CN(C(CCC(=O)O)C(=O)O)C3=O,val,8,1,1,400675 +pos,POS-C005597,CC1CCCC(C)N1C(=O)c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1,val,8,1,1,478828 +pos,POS-C005622,CC1CCCCN1C(=O)CN1CCN(C(=O)c2ccc[nH]2)CC1,val,8,1,1,195824 +pos,POS-C005625,CC1CCCCN1C(=O)Cn1c(=O)sc2ccccc2c1=O,val,8,1,1,134906 +pos,POS-C005635,CC1CCCCN1Cc1ccc(C(=O)O)s1,val,16,1,1,30789 +pos,POS-C005636,CC1CCCCN1S(=O)(=O)N(C)CC(=O)O,val,5,1,1,443519 +pos,POS-C005646,CC1CCCN(C(=O)COc2ccccc2)C1C(=O)O,val,5,1,1,104793 +pos,POS-C005647,CC1CCCN(C(=O)Cc2cccn2-c2ccc(F)cc2)C1,val,8,1,1,220530 +pos,POS-C005660,CC1CCCN(CCCNC(=O)c2cccc(CN3C(=O)C4CCCN4C(=O)c4ccccc43)c2)C1,val,8,1,1,553505 +pos,POS-C005667,CC1CCCN(S(=O)(=O)c2ccc(C(=O)O)cc2)C1,val,5,1,1,48103 +pos,POS-C005673,CC1CCCN1C(=O)c1ccc(-c2nn[nH]n2)cc1,val,5,1,1,43777 +pos,POS-C005674,CC1CCCN1S(=O)(=O)N[C@H](Cc1ccccc1)C(=O)O,val,5,1,1,75478 +pos,POS-C005684,CC1CCN(C(=O)C2CCCN2C(=O)c2ccccc2)CC1,val,5,1,1,230722 +pos,POS-C005694,CC1CCN(C(=O)CS(=O)(=O)c2cn(Cc3ccccc3Cl)c3ccccc23)CC1,val,5,1,1,354365 +pos,POS-C005700,CC1CCN(C(=O)Cn2cc(C(O)c3ccccc3)nn2)CC1,val,5,1,1,187756 +pos,POS-C005708,CC1CCN(C(=O)N2C[C@@H](CNC(=O)C3CC3)[C@H](c3cncn3C)C2)CC1,val,8,1,1,540969 +pos,POS-C005715,CC1CCN(C(=O)c2c(C(=O)O)cnn2C)CC1,val,5,1,1,30343 +pos,POS-C005728,CC1CCN(C(=O)c2cccc(OCCOc3ccccc3)c2)CC1,val,8,1,1,320972 +pos,POS-C005735,CC1CCN(C2CC(=O)N(c3ccc4c(c3)OCO4)C2=O)CC1,val,8,1,1,524834 +pos,POS-C005737,CC1CCN(C2CCC(NC(=O)CC3COc4ccccc4O3)CC2)CC1,val,8,1,1,546481 +pos,POS-C005750,CC1CCN(CC[C@H]2CCCN2S(=O)(=O)c2cccc(O)c2)CC1,val,8,1,1,236809 +pos,POS-C005760,CC1CCN(S(=O)(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)CC1,val,5,1,1,190552 +pos,POS-C005764,CC1CCN(S(=O)(=O)c2ccc(-c3nnc(C(=O)N4CCCCCC4)o3)cc2)CC1,val,4,1,1,488661 +pos,POS-C005780,CC1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1,val,7,1,1,133259 +pos,POS-C005783,CC1CCN(c2nc(Nc3ccccc3)c3cnn(C)c3n2)CC1,val,5,1,1,530925 +pos,POS-C005787,CC1CCN(c2nnc(-c3ccc4c(c3)OCCO4)n2C)CC1C,val,5,1,1,476345 +pos,POS-C005790,CC1CCNC(=O)C1NC(=O)C1CCCCN1C(=O)c1ccc(Br)c(F)c1,val,5,1,1,261117 +pos,POS-C005794,CC1CCOCCN1C(=O)Nc1cccc2c1OC(C)(C)C2,val,8,1,1,192482 +pos,POS-C005806,CC1CCc2c(sc(NC(=O)c3ccn(C)n3)c2C#N)C1,val,10,1,2,457782 +pos,POS-C005810,CC1CCc2cc(F)cc3c(=O)c(C(=O)O)cn1c23,val,5,1,1,509015 +pos,POS-C005816,CC1CCc2nc(N)c(C#N)c(-c3cccnc3)c2C1,val,6,1,1,127818 +pos,POS-C005818,CC1CCc2nc(NC(=O)Cc3cccc4ccccc34)sc2C1,val,8,1,1,282760 +pos,POS-C005827,CC1CN(C(=O)C2(c3ccc(F)cc3F)CCOCC2)CCN1c1nccn2cnnc12,val,5,1,1,337161 +pos,POS-C005829,CC1CN(C(=O)C2CCCc3[nH]ncc32)CC(=O)N1C,val,5,1,1,75723 +pos,POS-C005845,CC1CN(C(=O)Cn2cc(Br)ccc2=O)Cc2ccccc2O1,val,5,1,1,165961 +pos,POS-C005849,CC1CN(C(=O)NC2CC(C)(C)NC(C)(C)C2)CC(C)(C)O1,val,7,1,1,197883 +pos,POS-C005850,CC1CN(C(=O)NCC2(c3ccccc3)CCOCC2)CC(C)(C)O1,val,8,1,1,300934 +pos,POS-C005856,CC1CN(C(=O)NCc2cccc(N3CCOCC3)n2)C(C)CO1,val,8,1,1,195905 +pos,POS-C005869,CC1CN(C(=O)c2ccccc2OC(F)F)c2cccnc2O1,val,8,1,1,120365 +pos,POS-C005882,CC1CN(C(=O)c2n[nH]c3ccccc23)CCCO1,val,8,1,1,68684 +pos,POS-C005888,CC1CN(C)CCN1CC1CCN(C(=O)CC2CCCC2)CC1,val,8,1,1,273252 +pos,POS-C005889,CC1CN(C)c2ccccc2N(S(=O)(=O)c2cncc(Cl)c2)C1,val,8,1,1,133347 +pos,POS-C005899,CC1CN(CC2CCCN2C(=O)CNC(=O)c2ncccc2O)CC(C)O1,val,7,1,1,271461 +pos,POS-C005903,CC1CN(Cc2cc(-c3ccc(Cl)cc3)no2)C(C)CO1,val,8,1,1,136680 +pos,POS-C005941,CC1COc2ccccc2CN1C(=O)Nc1ccn(CC(F)F)n1,val,8,1,1,133831 +pos,POS-C005963,CC1Cc2ccccc2N1C(=O)c1ccc(Cl)c(Cl)c1,val,5,1,1,118392 +pos,POS-C005965,CC1Cc2ccccc2N1C(=O)c1nn(C)cc1I,val,8,1,1,61419 +pos,POS-C005983,CC1OC(=O)C[C@@H]2C(C(=O)O)=CO[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12,val,5,1,1,149939 +pos,POS-C005994,CC1OC(OCC2OC(Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O,val,13,1,1,412928 +pos,POS-C006006,CC1OC2(CS1)CN1CCC2CC1,val,7,1,1,5818 +pos,POS-C006007,CC1OC2OC3C(OCC(O)C3O)OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CC(O)C(OC7OC(CO)C(O)C(O)C7OC7OC(COC(=O)CC(C)(O)CC(=O)OC1C(OC1OCC(O)C(O)C1O)C2O)C(O)C(O)C7O)C(C)(CO)C6CCC5(C)C3(C)CC4O,val,5,1,1,428343 +pos,POS-C006013,CC1OCCC1C(=O)Nc1ncc(-c2ccc(F)cc2)s1,val,8,1,1,456996 +pos,POS-C006021,CC1Oc2ccccc2N(CC(=O)NC2CCN(c3nccs3)CC2)C1=O,val,5,1,1,260311 +pos,POS-C006023,CC1Oc2ccccc2OC1C(=O)N1CCC(OCC#CCN2CCN(C)CC2)CC1,val,8,1,1,371850 +pos,POS-C006025,CC1Oc2ccccc2OC1C(=O)Nc1ccc(-c2ccc(N3CCCCC3)nn2)cc1,val,6,1,1,377430 +pos,POS-C006030,CC1c2cc3c(cc2C2(CCCC2)CN1C(=O)Nc1ccc(F)c(C(N)=O)c1)OCCO3,val,8,1,1,549109 +pos,POS-C006033,CC1c2ccsc2CCN1c1ccc(C#N)cn1,val,8,1,1,453716 +pos,POS-C006037,CC=C1CN2C3CC45c6ccccc6NC4(O3)C2CC1C5C(=O)OC,val,8,1,1,483379 +pos,POS-C006043,CCC(=O)N(CCN(C(=O)CC)c1ccccc1)c1ccccc1,val,16,1,1,292301 +pos,POS-C006054,CCC(=O)N1CCCCC1C(=O)O,val,8,1,1,442991 +pos,POS-C006064,CCC(=O)N1CCN(c2cc(N3CCOCC3)cnn2)CC1,val,8,1,1,112955 +pos,POS-C006068,CCC(=O)N1CCOc2c(cc(-c3cc(OC)cc(OC)c3)cc2C(=O)N[C@H]2CCCN(C)C2)C1,val,8,1,1,395600 +pos,POS-C006070,CCC(=O)N1CC[C@H](Nc2ncnc3c2CN(c2cnc(OC)c(C(F)(F)F)c2)CC3)C1,val,8,1,1,319609 +pos,POS-C006074,CCC(=O)N1CCc2cc(N3CC(C(=O)N4CCN(c5ccccn5)CC4)CC3=O)ccc21,val,8,1,1,379643 +pos,POS-C006076,CCC(=O)N1CCc2sc(S(=O)(=O)N3CCN(c4cc(C)ccc4C)CC3)cc2C1,val,8,1,1,344356 +pos,POS-C006077,CCC(=O)N1C[C@H]2OC(=O)N(C3CCN(CC(=O)N(C)C4CC4)CC3)[C@H]2C1,val,5,1,1,272375 +pos,POS-C006088,CCC(=O)NCCC1CCc2ccc3c(c21)CCO3,val,5,1,1,520405 +pos,POS-C006112,CCC(=O)Nc1ccc(C(=O)NNC(=O)C2CCCCC2)cc1,val,5,1,1,190240 +pos,POS-C006119,CCC(=O)Nc1ccc(OC(=O)c2ccccc2Br)cc1,val,5,1,1,515763 +pos,POS-C006126,CCC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc2Cl)c1,val,5,1,1,379402 +pos,POS-C006131,CCC(=O)Nc1nnc(SCc2ccc(C(C)(C)C)cc2)s1,val,5,1,1,146203 +pos,POS-C006135,CCC(=O)OCc1cnc(C)c2oc(=O)c(C(=O)Nc3ccccc3OC)cc12,val,5,1,1,308851 +pos,POS-C006136,CCC(=O)O[C@@H](O[P@](=O)(CCCCc1ccccc1)CC(=O)N1C[C@H](C2CCCCC2)C[C@H]1C(=O)O)C(C)C,val,13,1,1,407270 +pos,POS-C006137,CCC(=O)O[C@@H]1CC(=O)O[C@H](C)C/C=C/C=C/[C@H](O)[C@H](C)C[C@H](CC=O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@H]1OC,val,12,1,1,420313 +pos,POS-C006138,CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,val,5,1,1,346250 +pos,POS-C006143,CCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,val,10,1,1,549800 +pos,POS-C006144,CCC(=O)O[C@]1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1,val,5,1,1,349273 +pos,POS-C006155,CCC(C(=O)N1CC(n2cc(-c3ccccc3)nn2)C1)c1ccccc1,val,8,1,1,313538 +pos,POS-C006162,CCC(C(=O)N1CCN(c2cccc(Cl)c2)CC1)c1ccccc1,val,8,1,1,288720 +pos,POS-C006170,CCC(C(=O)NC1CCCC(OC(=O)Nc2ccc(F)cc2)C1)c1ccccc1,val,5,1,1,356746 +pos,POS-C006174,CCC(C(=O)NCC(O)c1ccc(-c2ccco2)cc1)c1ccccc1,val,5,1,1,490213 +pos,POS-C006184,CCC(C(=O)NCCc1nc2c(c(C(F)(F)F)n1)CCCC2)c1ccccc1,val,8,1,1,317054 +pos,POS-C006186,CCC(C(=O)NCCn1ccc(-c2cnccn2)n1)c1ccccc1,val,5,1,1,257063 +pos,POS-C006201,CCC(C(=O)Nc1c(C)nc2ccc(C)cn2c1=O)c1ccccc1,val,8,1,1,284915 +pos,POS-C006207,CCC(C(=O)Nc1cccc(-c2cn3c(n2)SCC3)c1)c1ccccc1,val,6,1,1,311507 +pos,POS-C006215,CCC(C(=O)Nc1nnc2n1CCCS2)c1ccccc1,val,8,1,1,101243 +pos,POS-C006218,CCC(C(=O)O)N(C)C(=O)Cc1csc(C)n1,val,5,1,1,17418 +pos,POS-C006221,CCC(C(=O)O)N1CCCC1=O,val,8,1,1,501755 +pos,POS-C006224,CCC(C(=O)O)n1cc(C)cn1,val,8,1,1,558585 +pos,POS-C006228,CCC(C(=O)O)n1nc(C(F)(F)F)c2c1CCC2,val,8,1,1,447935 +pos,POS-C006229,CCC(C(=O)O)n1nc(C(F)(F)F)cc1C,val,5,1,1,439981 +pos,POS-C006244,CCC(C)(C)C1CCc2sc3ncnc(N4CCN(C)CC4)c3c2C1,val,5,1,1,301169 +pos,POS-C006246,CCC(C)(C)N=C(N)NC#N,val,4,1,1,431983 +pos,POS-C006247,CCC(C)(C)N=C(NC#N)Nc1cccnc1,val,5,1,1,506145 +pos,POS-C006248,CCC(C)(C)NS(=O)(=O)c1cc(-c2nc(C)c(C(=O)N3CCCC3)s2)cs1,val,7,1,1,233377 +pos,POS-C006249,CCC(C)(C)OCC(O)CN1C(C)(C)CC(O)CC1(C)C,val,5,1,1,471747 +pos,POS-C006254,CCC(C)(NC(=O)C(CCC(N)=O)NC(=O)C1CC(O)CN1C(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(Cc1ccccc1)NC(C)=O)C(C)C)C(=O)N1CC(O)CC1C(=O)NC(C)(C)C(=O)NC(CO)Cc1ccccc1,val,2,1,1,501066 +pos,POS-C006260,CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(O)C(=O)C2=CN1CCO,val,5,1,1,321365 +pos,POS-C006267,CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2=CN1C(CCCN=C(N)N)C(=O)O,val,8,1,1,395537 +pos,POS-C006272,CCC(C)/C=C(C)/C=C/C1=CC2=CC(=O)C3(C)OC(C)(O)C(C(=O)OC)C3C2=CO1,val,8,1,1,370823 +pos,POS-C006274,CCC(C)C(=O)N1CCCC(C(=O)NCc2ccnc(C#N)c2)C1,val,5,1,1,476440 +pos,POS-C006292,CCC(C)C(O)C(=O)N1CCCC(Nc2ccccc2)C1,val,8,1,1,195525 +pos,POS-C006308,CCC(C)C1NC(=O)C2CCCN2C1=O,val,5,1,1,18442 +pos,POS-C006317,CCC(C)Cc1nc(CC(=O)NCc2ccccc2F)no1,val,8,1,1,141922 +pos,POS-C006328,CCC(C)NC(=O)C1CCNCC1,val,8,1,1,6038 +pos,POS-C006332,CCC(C)NC(=O)CSc1nc2cc(OC)c(OC)cc2c2nc(-c3ccccc3)nn12,val,5,1,1,355266 +pos,POS-C006341,CCC(C)NC(=O)c1ccc(-c2ccc(N3CCSCC3)nc2)cc1,val,5,1,1,295306 +pos,POS-C006347,CCC(C)NCc1cc(Cl)c(OCc2cccs2)c(OC)c1,val,8,1,1,525892 +pos,POS-C006358,CCC(C)SSc1ncc[nH]1,val,5,1,1,431751 +pos,POS-C006382,CCC(C)c1ccccc1OCC(O)CSc1ccccn1,val,13,1,1,229676 +pos,POS-C006383,CCC(C)n1[nH]c(=O)c2c1NC(=O)CSC2c1ccc(Cl)cc1Cl,val,5,1,1,129365 +pos,POS-C006389,CCC(C)n1nc(C(=O)O)cc1C,val,7,1,1,442467 +pos,POS-C006392,CCC(C)n1nc(NC(=O)c2cc(Br)cn2C)cc1C,val,8,1,1,72889 +pos,POS-C006396,CCC(C)n1ncc(NC(=O)N2CCC(F)(F)C2)c1C1CC1,val,8,1,1,460182 +pos,POS-C006401,CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(O)cc4)CC3)cc2)c1=O,val,8,1,1,342415 +pos,POS-C006410,CCC(CC)(C1=N[C@H]2c3ccccc3C[C@H]2O1)C1=N[C@H]2c3ccccc3C[C@H]2O1,val,8,1,1,494946 +pos,POS-C006413,CCC(CC)(CNC(=O)c1nc2ncccn2n1)C(=O)O,val,5,1,1,508150 +pos,POS-C006415,CCC(CC)(CO)CNc1ncccc1C(=O)N1CCc2ccccc21,val,8,1,1,322818 +pos,POS-C006425,CCC(CC)C(=O)N1CCN(c2nccn2-c2ccc(C)cc2)CC1,val,16,1,1,299140 +pos,POS-C006438,CCC(CC)CC1(C(=O)Nc2ccccc2SC(=O)C(C)C)CCCCC1,val,5,1,1,360964 +pos,POS-C006444,CCC(CC)Nc1cc(C)nc(Oc2c(C)cc(C)cc2C)c1C,val,4,1,1,325728 +pos,POS-C006448,CCC(CC)[C@H](NC(C)=O)[C@@H]1[C@H](O)[C@@H](C(=O)O)C[C@H]1N=C(N)N,val,16,1,1,115239 +pos,POS-C006449,CCC(CC)c1cc(C)nc2c(I)c(C)nn12,val,8,1,1,48689 +pos,POS-C006453,CCC(CC)n1ccc(C(=O)N[C@H]2c3ccccc3C[C@H]2O)n1,val,5,1,1,227351 +pos,POS-C006462,CCC(CC)n1ncc(C(=O)N2CCNC(=O)C2)c1C,val,5,1,1,78069 +pos,POS-C006467,CCC(CN1CCOCC1)Nc1nc(-c2ccc(OC)cc2)nc2ccccc12,val,8,1,1,357872 +pos,POS-C006471,CCC(CNS(=O)(=O)c1c(C)nn(C)c1C)(OC)c1ccccc1,val,8,1,1,471201 +pos,POS-C006475,CCC(CO)N1CCN(C(=O)c2cc(NC(C)=O)ccc2F)CC1,val,8,1,1,192320 +pos,POS-C006480,CCC(CO)NS(=O)(=O)c1cc(-c2nnc3c4ccccc4c(C)nn23)ccc1C,val,6,1,1,316168 +pos,POS-C006483,CCC(CS(=O)(=O)c1ccccc1)NC(=O)c1cnn(-c2ccc(=O)[nH]n2)c1C,val,5,1,1,257468 +pos,POS-C006496,CCC(NC(=O)C1CCCNC1)c1ccc2c(c1)OCCO2,val,8,1,1,192498 +pos,POS-C006497,CCC(NC(=O)C1CCN(C(=O)N(C)C)CC1)(C(=O)O)c1ccc(Cl)cc1,val,5,1,1,268141 +pos,POS-C006498,CCC(NC(=O)C1CCNCC1(F)F)C(=O)OC,val,8,1,1,18408 +pos,POS-C006501,CCC(NC(=O)CCC1CCNC1)c1ncc(-c2ccccc2)[nH]1,val,5,1,1,268809 +pos,POS-C006505,CCC(NC(=O)Cc1cncnc1)C1CCCCC1,val,8,1,1,112186 +pos,POS-C006506,CCC(NC(=O)N1C2CCC1C(CO)C2)c1ccc(Cl)cc1,val,8,1,1,526104 +pos,POS-C006518,CCC(NC(=O)c1ccccc1NC(=O)c1ccccc1)C(=O)O,val,5,1,1,210821 +pos,POS-C006519,CCC(NC(=O)c1ccnc(C)n1)(C(=O)O)c1ccc(Cl)cc1,val,10,1,1,125695 +pos,POS-C006522,CCC(NC(=O)c1nnn(-c2ccccc2OC)c1-c1ccccn1)c1cccs1,val,8,1,1,333043 +pos,POS-C006523,CCC(NC(=O)c1nnn(Cc2ccccc2)c1-n1cccc1)c1cccs1,val,5,1,1,311796 +pos,POS-C006531,CCC(O)CC1CCC(C(C)C(=O)OC(C)CC2CCC(C(C)C(=O)OC(C)CC3CCC(C(C)C(=O)OC(C)CC4CCC(C(C)C(=O)O)O4)O3)O2)O1,val,5,1,1,555982 +pos,POS-C006534,CCC(O)c1nc2ccccc2n1CC(=O)N1CCOCC1,val,8,1,1,145637 +pos,POS-C006539,CCC(Oc1ccc(F)cc1)C(=O)Nc1nc2c(s1)CCCC2,val,8,1,1,468592 +pos,POS-C006540,CCC(Oc1ccc2c(C)cc(=O)oc2c1)C(=O)c1ccccc1,val,8,1,1,278794 +pos,POS-C006550,CCC(Sc1ccc2nnc(-c3cccc(F)c3)n2n1)C(=O)OC,val,8,1,1,123716 +pos,POS-C006561,CCC(Sc1ncnc2c1nnn2-c1ccc(OC)cc1)C(=O)OC,val,5,1,1,462280 +pos,POS-C006562,CCC(Sc1nnc2c(n1)[nH]c1ccccc12)C(=O)N1c2ccccc2Sc2ccccc21,val,5,1,1,373474 +pos,POS-C006568,CCC/C=C1\OC(=O)C2=C1CC[C@H]1[C@H]3C=C4C(=O)O/C(=C\CCC)[C@@]4(CC3)[C@@H]21,val,5,1,1,369213 +pos,POS-C006576,CCC1(C)CN(C(=O)NC[C@@H]2CC(=O)N(CCOC)[C@H]2c2cnn(C)c2C)C1,val,8,1,1,302145 +pos,POS-C006579,CCC1(C)COCCN1C(=O)c1cc(=O)[nH]c2ccc(F)cc12,val,8,1,1,174741 +pos,POS-C006582,CCC1(C)COCCN1C(=O)c1ccc(-n2cnnc2)cc1,val,6,1,1,519351 +pos,POS-C006583,CCC1(C)COCCN1C(=O)c1ccnc(C2CC2)n1,val,8,1,1,108309 +pos,POS-C006595,CCC1(CC)NC(=O)N(CC(=O)N2CCc3ccc(O)cc3C2)C1=O,val,5,1,1,531059 +pos,POS-C006596,CCC1(CC)NC(=O)N(CC(=O)NCc2ccnc(-n3ccnc3)c2)C1=O,val,6,1,1,226430 +pos,POS-C006601,CCC1(CNC(=O)Cc2nc(C(F)(F)F)cs2)CCC1,val,8,1,1,46658 +pos,POS-C006602,CCC1(CNC(=O)c2cnc3c(c2)NC(=O)CS3)CCC1,val,8,1,1,102791 +pos,POS-C006609,CCC1(CO)CCN(C(=O)c2cncc(-c3ccccc3)c2)CC1,val,8,1,1,292214 +pos,POS-C006612,CCC1(NC(=O)Cn2c(C)cc(O)cc2=O)CCOCC1,val,5,1,1,110513 +pos,POS-C006615,CCC1(O)CCN(C(=O)NCc2cccc(Cl)c2)C1,val,5,1,1,510675 +pos,POS-C006617,CCC1(O)CCN(C(=O)Nc2ccc(N3CCCCC3)nc2)C1,val,8,1,1,195845 +pos,POS-C006623,CCC1(S(=O)(=O)NC(=O)c2ccc(C)s2)CC1,val,5,1,1,16963 +pos,POS-C006636,CCC1=C[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@](C(=O)OC)(C2)[C@@H]13,val,5,1,1,317641 +pos,POS-C006642,CCC1=Nc2ccccc2N=C(NC(=O)C2CC2)C1c1ccc(OC)c(OC)c1,val,5,1,1,354847 +pos,POS-C006644,CCC1C(=O)NCCN1C(=O)c1ccc(-c2ccccc2)cc1,val,8,1,1,252364 +pos,POS-C006645,CCC1C(=O)NCCN1C(=O)c1ccc(Br)o1,val,10,1,1,504322 +pos,POS-C006647,CCC1C(=O)NCCN1CC(=O)Nc1cccc(F)c1,val,5,1,1,454717 +pos,POS-C006649,CCC1C(C(=O)O)CCN1S(=O)(=O)C1CN(C(=O)C2CCCC2)C1,val,5,1,1,154198 +pos,POS-C006650,CCC1C(C(=O)O)CCN1S(=O)(=O)c1c(C)ccc2cccnc12,val,8,1,1,180398 +pos,POS-C006654,CCC1CC(C(=O)Nc2c[nH]c(C(N)=O)c2)CCO1,val,5,1,1,50208 +pos,POS-C006664,CCC1CCCCN1C(=O)Cc1csc(NC(=O)C2CC2)n1,val,13,1,1,150454 +pos,POS-C006665,CCC1CCCCN1CCCNC(=O)c1ccc2c(=O)n(Cc3ccc(OC)cc3)c(=O)[nH]c2c1,val,8,1,1,395332 +pos,POS-C006666,CCC1CCCCN1S(=O)(=O)c1ccc2ccccc2c1,val,5,1,1,185349 +pos,POS-C006673,CCC1CCc2c(sc3ncnc(N4CCC(C)CC4)c23)C1,val,5,1,1,233456 +pos,POS-C006675,CCC1CCc2nc(NC(=O)CN(C)S(C)(=O)=O)sc2C1,val,8,1,1,52078 +pos,POS-C006685,CCC1CN(C)c2ccccc2CN1CC(=O)O,val,8,1,1,455158 +pos,POS-C006689,CCC1CN(c2ccccc2)CCN1C(=O)Cc1c[nH]c2ncccc12,val,8,1,1,318094 +pos,POS-C006694,CCC1CN2C=NC(N3CCN(C(=O)c4ccc5c(c4)OCO5)CC3)=CC2=N1,val,5,1,1,290679 +pos,POS-C006709,CCC1Oc2ccc(S(=O)(=O)N3CCC(C(=O)N4CCCC4)CC3)cc2NC1=O,val,5,1,1,484663 +pos,POS-C006719,CCCC(=O)N(Cc1cccc2[nH]ccc12)Cc1cccc2[nH]ccc12,val,10,1,2,335803 +pos,POS-C006726,CCCC(=O)N1CCCC1C(=O)NC1COc2ccccc2C1,val,8,1,1,230810 +pos,POS-C006731,CCCC(=O)NC(=S)Nc1ccc(CN2CCOCC2)cc1,val,8,1,1,150597 +pos,POS-C006734,CCCC(=O)NCC(=O)Nc1c(C)nc(N2CCN(C)CC2)nc1C,val,7,1,1,526970 +pos,POS-C006735,CCCC(=O)NCC(=O)Nc1cnc(N2CCOCC2)nc1,val,8,1,1,77345 +pos,POS-C006753,CCCC(=O)Nc1nc(=O)c2ncn([C@@H]3O[C@@H]4COP(=O)(O)O[C@H]4[C@H]3OC(=O)CCC)c2[nH]1,val,4,1,1,232216 +pos,POS-C006769,CCCC(C)C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O,val,8,1,1,470442 +pos,POS-C006772,CCCC(C)NC(=O)C1CCCN(c2cnc3cc(F)c(F)cc3n2)C1,val,8,1,1,263716 +pos,POS-C006804,CCCC12CN(C(=O)c3ccccc3Cl)CC(C)(CN(C(=O)c3ccccc3Cl)C1)C2=O,val,5,1,1,550372 +pos,POS-C006805,CCCC1=C(C(=O)OCC)C(c2c(OC)ccc3ccccc23)N2C(=O)CSC2=N1,val,8,1,1,353539 +pos,POS-C006818,CCCCC(=O)N/N=C(\C)c1cccc(NC(=O)C2CC2)c1,val,8,1,1,470430 +pos,POS-C006819,CCCCC(=O)N1CC(N2CCc3sccc3C2)C1,val,10,1,2,110865 +pos,POS-C006824,CCCCC(=O)NC(=O)NC(=O)c1c(C)nn(-c2ccccc2)c1N,val,8,1,1,525774 +pos,POS-C006825,CCCCC(=O)NC(=S)Nc1cccc(NC(=O)c2ccco2)c1,val,8,1,1,176238 +pos,POS-C006833,CCCCC(=O)Nc1ncc(Cc2ccccc2Cl)s1,val,8,1,1,95211 +pos,POS-C006846,CCCCC(CC)CN1CN(CC(CC)CCCC)CC(C)(N)C1,val,5,1,1,327864 +pos,POS-C006850,CCCCC(CC)CNC(=O)c1cc2ccccc2c(=O)o1,val,13,1,1,531213 +pos,POS-C006862,CCCCC/C=C/C(CCCCCCC/C=C/C=C/C(=O)NCC(C)C)OO,val,5,1,1,373224 +pos,POS-C006863,CCCCC/C=C/C=C/C(=O)NCC(C)C,val,5,1,1,79659 +pos,POS-C006867,CCCCC1(CCCC)CN(c2ccccc2)c2cc(SC)c(OCC(=O)N[C@@H](C(=O)N[C@@H](CC)C(=O)O)c3ccc(O)cc3)cc2S(=O)(=O)N1,val,16,1,1,417386 +pos,POS-C006882,CCCCC1CCN(CCCN2C(=O)COc3cc(F)ccc32)CC1,val,6,1,1,299896 +pos,POS-C006886,CCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCCCCCC(N)=O)[C@@H](C)CC,val,8,1,1,397062 +pos,POS-C006887,CCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)OC,val,8,1,1,152014 +pos,POS-C006894,CCCCCC(=O)Oc1ccccc1N1C(=O)C2CCCCC2C1=O,val,5,1,1,296103 +pos,POS-C006898,CCCCCC(O)CC(O)CC(=O)OC(CCCCC)CC(O)CC(=O)OC(CCCCC)CC(O)CC(=O)OCC(O)C(O)C(O)C(O)CO,val,5,1,1,417085 +pos,POS-C006908,CCCCCCCC(=O)C(C)NC(=O)CCC(=O)O,val,5,1,1,511773 +pos,POS-C006911,CCCCCCCC(=O)OC[C@@H](O)[C@@H](OC)[C@@H]1OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O,val,6,1,1,488912 +pos,POS-C006919,CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OCCN,val,5,1,1,361436 +pos,POS-C006921,CCCCCCCCC(=O)NCc1ccc(O)c(OC)c1,val,13,1,1,196852 +pos,POS-C006933,CCCCCCCCCCCC(=O)c1c(O)cc(O)c(C2CC(c3ccc(O)cc3)Oc3cc(O)ccc32)c1O,val,5,1,1,413074 +pos,POS-C006934,CCCCCCCCCCCCC(=O)NNC(=O)c1c(O)c2ccccc2n(CC)c1=O,val,5,1,1,382513 +pos,POS-C006935,CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)CO,val,10,1,1,238463 +pos,POS-C006937,CCCCCCCCCCCCCC(=O)N[C@H](COC(=O)CN(C)C)[C@H](OC(=O)CN(C)C)c1ccc([N+](=O)[O-])cc1,val,10,1,1,410027 +pos,POS-C006939,CCCCCCCCCCCCCC/C=C/C(=O)N[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@@H](C[C@@H](O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O,val,8,1,1,419857 +pos,POS-C006941,CCCCCCCCCCCCCCC(O)C(O)C(N)CO,val,8,1,1,238521 +pos,POS-C006951,CCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)CO,val,8,1,1,238492 +pos,POS-C006954,CCCCCCCCCCCCN1CCCCCC1=O,val,13,1,1,238418 +pos,POS-C006960,CCCCCCCCCc1cc(=O)c2ccccc2[nH]1,val,6,1,1,476894 +pos,POS-C006971,CCCCCCCc1cc(=O)c2ccccc2n1O,val,5,1,1,520355 +pos,POS-C006977,CCCCCCOC(=O)CCC(=O)CN,val,26,1,1,19261 +pos,POS-C006984,CCCCCCOc1ccccc1C(N)=O,val,5,1,1,50688 +pos,POS-C006985,CCCCCCOc1nsnc1C1=CCCN(C)C1,val,8,1,1,78717 +pos,POS-C006999,CCCCCN1C(=O)C2(COc3cc4c(cc32)OCO4)c2ccccc21,val,8,1,1,311968 +pos,POS-C007004,CCCCCNCc1ccc(OCc2ccc(Cl)nc2)c(OC)c1,val,8,1,1,266473 +pos,POS-C007007,CCCCCOC(=O)COc1ccc2c(=O)c(-c3ccccc3OC)coc2c1,val,8,1,1,354279 +pos,POS-C007008,CCCCCOC(=O)CSc1nc2c(c(=O)n(Cc3ccccc3)c(=O)n2C)n1C,val,8,1,1,322206 +pos,POS-C007013,CCCCCOc1ccc(-c2cc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)C5[C@@H](O)[C@@H](C)CN5C(=O)C([C@H](O)CC(N)=O)NC(=O)C([C@H](O)[C@@H](O)c5ccc(O)c(OS(=O)(=O)O)c5)NC(=O)C5C[C@@H](O)CN5C(=O)C([C@@H](C)O)NC4=O)cc3)no2)cc1,val,6,1,1,557106 +pos,POS-C007020,CCCCCSc1nnc2n(-c3ccccc3)c(=O)c3c(C)c(C)sc3n12,val,8,1,1,287984 +pos,POS-C007025,CCCCCc1c(C)nn(-c2nc(CC(=O)Nc3nc4ccccc4[nH]3)cs2)c1C,val,8,1,1,341457 +pos,POS-C007026,CCCCCc1cc(=O)c2ccccc2[nH]1,val,6,1,1,69904 +pos,POS-C007027,CCCCCc1cc2cc(O)cc(Oc3c(O)cc(O)c(C(=O)O)c3CCCCC)c2c(=O)o1,val,8,1,1,387727 +pos,POS-C007031,CCCCCc1nc2sc3c(c2c(=O)n1N)CC(C)(C)OC3,val,8,1,1,150525 +pos,POS-C007035,CCCCCn1c(N2CCCCC2)nc2c1c(=O)[nH]c(=O)n2C,val,8,1,1,153819 +pos,POS-C007044,CCCCN(C)C(=O)C1CCN(C(=O)c2cn(C)c(=O)n2C)CC1,val,8,1,1,197258 +pos,POS-C007050,CCCCN(C)S(=O)(=O)c1ccc(NC(=O)Cn2cnc3ccccc3c2=O)cc1,val,8,1,1,318685 +pos,POS-C007062,CCCCN(CCCC)C(=O)c1cc2ccccc2c(=O)o1,val,8,1,1,531296 +pos,POS-C007070,CCCCN(CCNC(=O)C1CCCN(c2nnc(N3CCCC3=O)s2)C1)Cc1cccs1,val,8,1,1,360831 +pos,POS-C007074,CCCCN(c1ccccc1C(=O)O)S(=O)(=O)c1cccc2cccnc12,val,8,1,1,538506 +pos,POS-C007082,CCCCN1CCC(CNC(=O)c2c3n(c4ccccc24)CCCO3)CC1,val,5,1,1,345679 +pos,POS-C007087,CCCCN1CCN(C(=O)CCC2CCN(c3cc(NCCC)ncn3)CC2)CC1,val,6,1,1,361265 +pos,POS-C007089,CCCCN1CCN(S(=O)(=O)c2ccccc2-c2nc(-c3ccc(F)cc3)no2)CC1,val,8,1,1,339220 +pos,POS-C007103,CCCCNC(=O)NNC(=O)c1sc2cc(F)ccc2c1Cl,val,5,1,1,62891 +pos,POS-C007106,CCCCNC(=O)NS(=O)(=O)c1ccc(N)cc1,val,5,1,1,17952 +pos,POS-C007113,CCCCNC(=O)c1nnn(-c2cc(C(F)(F)F)ccc2Cl)c1-c1cccnc1,val,8,1,1,242632 +pos,POS-C007114,CCCCNC(=S)NNC(=O)c1c(Cl)c(C)nn1C,val,5,1,1,18403 +pos,POS-C007121,CCCCNc1cc(C#N)ccc1S(=O)(=O)NCCc1cn[nH]c1,val,8,1,1,520240 +pos,POS-C007123,CCCCNc1cc(C(=O)O)ccc1Oc1ccccc1,val,8,1,1,177985 +pos,POS-C007129,CCCCNc1ncc(C(=O)NCc2ccc(-n3ccnc3)cc2)c(NC2CCC(O)CC2)n1,val,4,1,1,381565 +pos,POS-C007135,CCCCOC(=O)CCCCCCCCC(=O)OCCCC,val,5,1,1,238400 +pos,POS-C007140,CCCCOC(=O)c1cc(-c2cccs2)nc2ccccc12,val,5,1,1,472512 +pos,POS-C007141,CCCCOC(=O)c1ccc(N)cc1,val,8,1,1,16875 +pos,POS-C007145,CCCCOC(=O)c1ccc(NC(=O)c2cc3n(n2)CCCO3)cc1,val,8,1,1,221653 +pos,POS-C007146,CCCCOC(=O)c1ccc(Oc2ccc3c(c2)COB3O)nc1,val,5,1,1,169754 +pos,POS-C007151,CCCCOCCOc1ccc(-c2ccc3c(c2)/C=C(/C(=O)Nc2ccc([S@@+]([O-])Cc4cncn4CCC)cc2)CCCN3CC(C)C)cc1,val,5,1,1,420074 +pos,POS-C007155,CCCCOc1cc(C(=O)OCCN(CC)CC)ccc1N,val,16,1,1,196997 +pos,POS-C007183,CCCCOc1ccc(C(=O)Nc2ccc(Cl)cn2)cc1,val,8,1,1,129521 +pos,POS-C007197,CCCCOc1ccc(NC(=O)N2CCC(c3nnc(C(F)(F)F)o3)CC2)cc1,val,7,1,1,261465 +pos,POS-C007198,CCCCOc1ccc(NC(=O)N2CCC(n3ccnn3)CC2)cc1,val,5,1,1,233877 +pos,POS-C007209,CCCCOc1ccc(S(=O)(=O)N2CCN(c3ncncc3C)CC2)cc1,val,7,1,1,269328 +pos,POS-C007215,CCCCOc1cccc(/C=N/NC(=O)c2csc(C)c2C)c1,val,8,1,1,475252 +pos,POS-C007223,CCCCOc1ccccc1C(=O)Nc1onc2c1CC(C)CC2,val,8,1,1,264250 +pos,POS-C007227,CCCCP(=O)(O)CCCN,val,5,1,1,432213 +pos,POS-C007234,CCCCS(=O)(=O)N1CCC(c2nnc(CC)s2)CC1,val,8,1,1,508492 +pos,POS-C007239,CCCCS(=O)(=O)N1CCN(Cc2nc3ccccc3[nH]2)CC1,val,8,1,1,521183 +pos,POS-C007246,CCCCS(=O)(=O)Nc1ccc2c(c1)c1c(n2S(=O)(=O)CCCC)CCCC1=O,val,8,1,1,299103 +pos,POS-C007248,CCCCSc1nc(=O)c2nc3ccccc3c(=O)n2[nH]1,val,16,1,1,61867 +pos,POS-C007251,CCCC[C@@H](C)[C@@H](O)C1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C,val,8,1,1,428197 +pos,POS-C007254,CCCC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1,val,8,1,1,485105 +pos,POS-C007259,CCCC[C@H](O)[C@@H]1CC(OC)=CC(=O)O1,val,8,1,1,18618 +pos,POS-C007260,CCCC[C@](C)(CO)Nc1nc(N)nc2cc(F)cnc12,val,5,1,1,455148 +pos,POS-C007263,CCCCc1c(C)nc(-c2ccc(Cl)cc2)nc1N1CCOCC1,val,5,1,1,263688 +pos,POS-C007276,CCCCc1cc(=O)oc2c(CN[C@H](C(=O)O)[C@H](C)CC)c(O)ccc12,val,5,1,1,484705 +pos,POS-C007285,CCCCc1ccc(CC(Sc2nnc(N)s2)C(=O)OC)cc1,val,8,1,1,145355 +pos,POS-C007292,CCCCc1ccc(NC(=O)c2ccc3nccnc3c2)cc1,val,8,1,1,479287 +pos,POS-C007294,CCCCc1ccc(NC(=S)NC2CC(C)(C)NC(C)(C)C2)cc1,val,8,1,1,302118 +pos,POS-C007295,CCCCc1ccc(NC(=S)NCCCN2CCOCC2)cc1,val,5,1,1,532158 +pos,POS-C007300,CCCCc1ccc2nc(NC(=O)c3cccs3)sc2c1,val,8,1,1,127810 +pos,POS-C007303,CCCCc1nc(Cl)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,val,7,1,1,332503 +pos,POS-C007310,CCCCc1nc2ccc(NC(=O)NC3CCCCC3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1,val,8,1,1,410689 +pos,POS-C007314,CCCCc1nnc(-c2cc3ccccc3n2Cc2ccccn2)o1,val,16,1,1,282925 +pos,POS-C007318,CCCCc1oc2ccc(NS(C)(=O)=O)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1,val,24,1,1,554241 +pos,POS-C007321,CCCCn1c(-c2cccc(C)c2)nc2nc3ccccc3nc21,val,8,1,1,282806 +pos,POS-C007323,CCCCn1c(=O)[nH]c2c(C(=O)N3CCC(C(=O)OCC)CC3)snc2c1=O,val,5,1,1,232020 +pos,POS-C007333,CCCCn1ncc(NC(=O)N2CCOCC2C2CCCO2)c1C,val,8,1,1,197266 +pos,POS-C007344,CCCCn1nnc(NCc2ccc(Br)cc2)n1,val,8,1,1,28798 +pos,POS-C007359,CCCN(CC(=O)O)C(=O)C1CCN(S(C)(=O)=O)CC1,val,5,1,1,33453 +pos,POS-C007362,CCCN(CC(=O)O)C(=O)c1cccnc1OC,val,5,1,1,29504 +pos,POS-C007366,CCCN(CC)C(=O)c1cnc2c(ccc3c(=O)c([N+](=O)[O-])c[nH]c32)c1,val,8,1,1,211717 +pos,POS-C007369,CCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc(C(=O)N4CCCC4)cc3)cc2N=C(N)C1,val,8,1,1,399759 +pos,POS-C007378,CCCN(CCC)C(=O)c1ccccc1NC(=O)c1cccs1,val,5,1,1,475310 +pos,POS-C007379,CCCN(CCC)C(=O)c1cnn(-c2ccccc2)c1NC(=O)c1cccc(F)c1,val,5,1,1,354619 +pos,POS-C007380,CCCN(CCC)C(=O)c1sc(COc2ccc(C)cc2)nc1C,val,8,1,1,268266 +pos,POS-C007386,CCCN(CCC)c1nc(N)nc(-c2cc(Cl)ccc2OC)n1,val,7,1,1,147804 +pos,POS-C007387,CCCN(CCC)c1nc(SC)nc(-c2ccccc2)c1C#N,val,12,1,1,475711 +pos,POS-C007403,CCCN1C(=O)C(O)(C2COC(C)(C)CC2=O)c2ccccc21,val,10,1,1,229868 +pos,POS-C007412,CCCN1C(=O)c2ccccc2NC1c1ccc(Br)cc1,val,5,1,1,165931 +pos,POS-C007426,CCCN1CCN(C(=O)Cc2cccn2-c2ccc(F)cc2)CC1,val,8,1,1,535524 +pos,POS-C007440,CCCN1CCO[C@@H]2c3cc(O)ccc3OC[C@H]21,val,8,1,1,74580 +pos,POS-C007445,CCCN1C[C@@H](NS(=O)(=O)N(CC)CC)C[C@@H]2Cc3c(O)cccc3C[C@H]21,val,16,1,1,302089 +pos,POS-C007447,CCCN1C[C@H](CSC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21,val,16,1,1,268639 +pos,POS-C007448,CCCN1Cc2cccc(NS(=O)(=O)c3ccccc3OC(F)F)c2C1,val,5,1,1,216418 +pos,POS-C007450,CCCN=C1S/C(=C\c2ccc(OC[C@H](O)CO)c(Cl)c2)C(=O)N1c1ccccc1C,val,13,1,1,354375 +pos,POS-C007451,CCCNC(=O)C(C)NC(=O)NCc1cccc(Oc2ccccc2F)c1,val,5,1,1,292041 +pos,POS-C007456,CCCNC(=O)C1CCCN(c2nc(C(F)(F)F)ns2)C1,val,8,1,1,505998 +pos,POS-C007457,CCCNC(=O)C1CCN(C(=O)C2CCOC2)CC1,val,8,1,1,79068 +pos,POS-C007459,CCCNC(=O)CSC1=Nc2ccccc2NC(CC(=O)OC)=C1,val,13,1,1,183697 +pos,POS-C007486,CCCNc1c(F)cc(C(=O)Nc2nccs2)cc1F,val,8,1,1,39714 +pos,POS-C007503,CCCOC(=O)c1ccc(OCc2nnc(-c3ccccc3)o2)cc1,val,8,1,1,246594 +pos,POS-C007504,CCCOC(C(=O)OC1CCN(C)CC1)(c1ccccc1)c1ccccc1,val,5,1,1,359117 +pos,POS-C007506,CCCOCC(=O)N1CCCC1c1n[nH]nc1C(=O)OCC,val,5,1,1,78371 +pos,POS-C007525,CCCOc1ccc(C(=O)Nc2cccc(NS(C)(=O)=O)c2)cc1OCC,val,8,1,1,264506 +pos,POS-C007527,CCCOc1ccc(C(O)=C2C(=O)C(=O)N(CCCn3ccnc3)C2c2ccc(C)o2)cc1,val,8,1,1,378264 +pos,POS-C007535,CCCOc1ccc(CN2CCC(NS(C)(=O)=O)C2)cn1,val,8,1,1,78696 +pos,POS-C007536,CCCOc1ccc(CN2CCN(C(=O)C3CCC3)CC2)cn1,val,8,1,1,235923 +pos,POS-C007545,CCCOc1ccc(Oc2nc(NCC)nc(N(C)C)n2)nn1,val,16,1,2,77423 +pos,POS-C007546,CCCOc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1,val,5,1,1,113327 +pos,POS-C007547,CCCOc1ccc(S(=O)(=O)N2CCN(CCO)CC2)cc1-c1nc(=O)c2c([nH]1)c(CCC)cn2CC,val,14,1,1,389480 +pos,POS-C007552,CCCOc1ccc(S(=O)(=O)Nc2cccc(-c3cccnc3)n2)cc1,val,8,1,1,249522 +pos,POS-C007574,CCCOc1cn(-c2ccc(F)cc2)nc1C(=O)Nc1cccc(C(C)=O)c1,val,5,1,1,308223 +pos,POS-C007578,CCCOc1nc2ccccc2cc1C(=O)N1CCCNC(=O)C1,val,8,1,1,221088 +pos,POS-C007583,CCCOc1nccnc1N1CCC(NC(=O)NCc2ccco2)C1,val,8,1,1,191501 +pos,POS-C007585,CCCOc1nccnc1NC1CCN(C(=O)C2CCCO2)CC1,val,8,1,1,196022 +pos,POS-C007627,CCCSCc1nnc2sc(-c3ccc4ccccc4c3)nn12,val,5,1,1,165648 +pos,POS-C007636,CCCSc1nc(NCCOCCO)c2sc3c(c2n1)COC(C)(C)C3,val,7,1,1,236156 +pos,POS-C007644,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2ccc(C)cc2C)n1,val,5,1,1,322666 +pos,POS-C007649,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2ccccc2)n1,val,5,1,1,261317 +pos,POS-C007659,CCC[C@@H](NC(=O)N1C(=O)C(CC)(CC)[C@@H]1Oc1ccc(C(=O)N2CCN(C)CC2)cc1)c1ccc2c(c1)OCO2,val,8,1,1,409340 +pos,POS-C007666,CCC[C@H](NC(=O)OC(C)(C)C)C(OC(C)=O)C(=O)NC1CC1,val,5,1,1,154969 +pos,POS-C007670,CCC[C@H](N[C@H]1CCc2cc(F)cc(F)c2C1)C(=O)OC(C)(C)C,val,16,1,2,269937 +pos,POS-C007673,CCC[C@H]1CCCCN1,val,4,1,1,436449 +pos,POS-C007679,CCCc1c(C(=O)NC2CCCC2)nnn1-c1ccc(Cl)cc1,val,5,1,1,182227 +pos,POS-C007680,CCCc1c(C(=O)NCc2ccco2)nnn1-c1ccc(Cl)cc1,val,5,1,1,522965 +pos,POS-C007684,CCCc1c(NC(=O)N2CCC(O)CC2)cnn1-c1cccc(F)c1,val,8,1,1,227172 +pos,POS-C007686,CCCc1c(OCCCOc2ccc(OCC(=O)O)cc2)ccc(C(C)=O)c1O,val,8,1,1,341693 +pos,POS-C007687,CCCc1c2oc(C(=O)O)cc(=O)c2cc2c(=O)cc(C(=O)O)n(CC)c12,val,16,1,1,244542 +pos,POS-C007700,CCCc1cc(=O)nc(SCC(=O)Nc2sc3c(c2C#N)CCC3)[nH]1,val,8,1,1,172432 +pos,POS-C007715,CCCc1cc(=O)oc2cc(OC(C)C(=O)NCCCn3ccnc3)ccc12,val,5,1,1,320185 +pos,POS-C007720,CCCc1cc(C(=O)N/N=C(\C)c2ccc(NS(C)(=O)=O)cc2)cs1,val,5,1,1,183875 +pos,POS-C007726,CCCc1cc(C(=O)N[C@H](Cc2ccc(-c3cccc(OC(F)(F)F)c3)nc2)C(=O)N[C@@H]2CCNC2)sc1C,val,8,1,1,398978 +pos,POS-C007739,CCCc1cc(NC(=O)N2Cc3ccccc3N(C)CC2CC)n(C)n1,val,5,1,1,300335 +pos,POS-C007751,CCCc1ccc(-c2ccc(N(C[C@@H](N)[C@@H](C)CC)C(=O)[C@@H]3C[C@H]3c3ccccn3)cc2)cc1,val,5,1,1,406587 +pos,POS-C007753,CCCc1ccc(C(=O)N2CC(N3CCNC(=O)C3)C2)cc1,val,8,1,1,470401 +pos,POS-C007779,CCCc1nc(C(=O)N2CC(C)Oc3ccc(OC)cc32)co1,val,8,1,1,524660 +pos,POS-C007785,CCCc1nc(C(C)(C)O)c(C(=O)OCc2oc(=O)oc2C)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,val,16,1,1,402536 +pos,POS-C007792,CCCc1nc(CN(CC)C2CCS(=O)(=O)C2)no1,val,8,1,1,33008 +pos,POS-C007793,CCCc1nc(CN2CCCC(O)(C(F)(F)F)C2)no1,val,7,1,1,31237 +pos,POS-C007795,CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2[nH]1,val,8,1,1,253474 +pos,POS-C007802,CCCc1nn(C)c(C(=O)Nc2ccc(C(=O)c3ccc(C)cc3)cc2)c1Cl,val,8,1,1,333343 +pos,POS-C007803,CCCc1nn(C)c(C(=O)Nc2ccc3ccccc3c2)c1Cl,val,5,1,1,529023 +pos,POS-C007810,CCCc1nnc(-c2cc3ccccc3n2CC(=O)N2CCN(c3ccccc3)CC2)o1,val,8,1,1,378370 +pos,POS-C007812,CCCc1nnc(-c2cc3ccccc3n2Cc2cc(OC)cc(OC)c2)o1,val,5,1,1,336156 +pos,POS-C007821,CCCc1nnc2c(=O)n(Cc3ccc(Cl)cc3)ccn12,val,8,1,1,89457 +pos,POS-C007827,CCCc1nnsc1C(=O)NC1CCN(CCOC)CC1,val,8,1,1,79410 +pos,POS-C007830,CCCc1nnsc1C(=O)NCCc1nc(C2CC2)cc(C(F)(F)F)n1,val,5,1,1,462517 +pos,POS-C007833,CCCc1noc(C2CC(=O)N(CCc3cccs3)C2)n1,val,5,1,1,102888 +pos,POS-C007834,CCCc1nsc(N(C)Cc2cc(C(C)(C)C)n[nH]2)n1,val,8,1,1,78901 +pos,POS-C007839,CCCc1sc(N2CCCC(C(N)=O)C2)nc1-c1ccccc1,val,5,1,1,228847 +pos,POS-C007843,CCCn1c(=O)c(CCCOC(=O)NC)nc2ccccc21,val,8,1,1,145439 +pos,POS-C007844,CCCn1c(=O)c(N2CCN(C(=O)c3cc(F)cc(F)c3)CC2)nc2ccccc21,val,5,1,1,333589 +pos,POS-C007860,CCCn1c(N2CCCCCC2)nc2c1c(=O)n(C)c(=O)n2C,val,5,1,1,153787 +pos,POS-C007861,CCCn1c(NC(=O)[C@H]2CCCC(=O)N2)nc2ccccc21,val,5,1,1,519191 +pos,POS-C007867,CCCn1cc(C(=O)NCC(=O)OCC)c(S(=O)(=O)N2CCN(c3ccccc3Cl)CC2)n1,val,8,1,1,323902 +pos,POS-C007871,CCCn1cc(CNC(=O)CN2CCN(Cc3ccc(F)cc3)C2=O)c(C)n1,val,8,1,1,296379 +pos,POS-C007872,CCCn1cc(S(=O)(=O)CC(=O)Nc2ccc(OC)cc2OC)c2ccccc21,val,8,1,1,318024 +pos,POS-C007875,CCCn1cc2c3c(cccc31)CN(C(=O)c1ccc(OC)cc1)CC2,val,8,1,1,337525 +pos,POS-C007880,CCCn1cccc1C(=O)N1CC[C@H]2CC[C@]21c1nnc(COC)o1,val,8,1,1,231669 +pos,POS-C007888,CCCn1cnc2ccc(-c3noc(C(C)Oc4ccccc4)n3)cc21,val,15,1,2,283081 +pos,POS-C007892,CCCn1nc(C(=O)N2CCCCC2)c2c1CCC(NCCc1ccncc1)C2,val,8,1,1,360632 +pos,POS-C007896,CCCn1nccc1-c1csc(S(=O)(=O)N2CCCC2)c1,val,8,1,1,73546 +pos,POS-C007897,CCCn1nccc1NC(=O)NC(CC)C(=O)NCc1cccs1,val,5,1,1,151619 +pos,POS-C007898,CCCn1nccc1NC(=O)NC1CCCN(c2cc(C)nn2C)C1,val,5,1,1,196748 +pos,POS-C007921,CCN(C(=O)COc1cccc2ccccc12)c1ccccc1,val,8,1,1,482267 +pos,POS-C007926,CCN(C(=O)Cn1c(CO)nc2ccccc21)c1ccccc1,val,8,1,1,473948 +pos,POS-C007937,CCN(C(=O)c1cc2c(=O)n(CC(C)C)c3ccccc3n2n1)c1ccccc1,val,8,1,1,353710 +pos,POS-C007953,CCN(C(=O)c1nnn(-c2ccc(OC)cc2)n1)c1ccccc1C,val,8,1,1,215141 +pos,POS-C007963,CCN(C)C(=O)c1ccc2c(C(=Nc3ccc(CN4CCCCC4)cc3)c3ccccc3)c(O)[nH]c2c1,val,24,1,1,409012 +pos,POS-C007969,CCN(C/C=C\c1ccc(C2CCCCC2)c(Cl)c1)C1CCCCC1,val,8,1,1,360738 +pos,POS-C007970,CCN(C1CCCCC1)S(=O)(=O)c1cc(C(=O)OC)n[nH]1,val,5,1,1,52168 +pos,POS-C007972,CCN(C1CCCCC1)S(=O)(=O)c1ccc(OC)c2ccccc12,val,8,1,1,480748 +pos,POS-C007979,CCN(CC(C)(C)O)C(=O)c1cc(Cl)ccc1O,val,5,1,1,48415 +pos,POS-C007980,CCN(CC(C)(C)O)C(=O)c1n[nH]c(=O)c2ccccc12,val,5,1,1,103167 +pos,POS-C007983,CCN(CC(O)CS(=O)(=O)O)c1cccc(C)c1,val,5,1,1,32451 +pos,POS-C007991,CCN(CC)C(=O)C1CCCN1S(=O)(=O)c1cc2c(cc1C)NC(=O)C(C)O2,val,8,1,1,270365 +pos,POS-C007992,CCN(CC)C(=O)C1CCN(S(=O)(=O)Cc2ccccc2)CC1,val,8,1,1,471492 +pos,POS-C007996,CCN(CC)C(=O)CCC1CCN(C(=O)c2ccsn2)CC1,val,8,1,1,153559 +pos,POS-C008000,CCN(CC)C(=O)CN1CCCN(C(=O)c2ccccc2OC)CC1,val,8,1,1,271913 +pos,POS-C008018,CCN(CC)C(=O)Cn1nnnc1-c1ccc(Br)cc1,val,5,1,1,44781 +pos,POS-C008021,CCN(CC)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCCCC1,val,5,1,1,271858 +pos,POS-C008022,CCN(CC)C(=O)N[C@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1,val,8,1,1,540182 +pos,POS-C008028,CCN(CC)C(=O)c1ccc(-c2cc(NCCCN3CCCCC3)c3ccccc3n2)cc1,val,8,1,1,400206 +pos,POS-C008034,CCN(CC)C(=O)c1ccc(O)c(OC)c1,val,16,1,1,30944 +pos,POS-C008043,CCN(CC)C(=O)c1cccnc1N1CCNC(c2ccccc2)C1,val,8,1,1,540257 +pos,POS-C008053,CCN(CC)C1CCN(C(=O)c2cccc(=O)[nH]2)C1,val,5,1,1,76685 +pos,POS-C008061,CCN(CC)CC(=O)Nc1sc2c(c1C#N)CCCCC2,val,5,1,1,151243 +pos,POS-C008064,CCN(CC)CC(=O)OC1CCN(c2ccc(/C=C(\C#N)c3ccc(OC)c(OC)c3)s2)CC1,val,8,1,1,388505 +pos,POS-C008070,CCN(CC)CCC(=O)N1N=C(c2c(-c3ccccc3)c3cc(Br)ccc3[nH]c2=O)CC1c1ccc(Br)cc1,val,5,1,1,408565 +pos,POS-C008071,CCN(CC)CCC(=O)Nc1sc(-c2ccccc2)cc1C(=O)OC,val,8,1,1,264292 +pos,POS-C008075,CCN(CC)CCCCNc1ncc2cc(-c3cc(OC)cc(OC)c3)c(NC(=O)NC(C)(C)C)nc2n1,val,5,1,1,401089 +pos,POS-C008083,CCN(CC)CCCNc1ccnc2cc(Cl)ccc12,val,5,1,1,147683 +pos,POS-C008088,CCN(CC)CCN1C(=O)c2ccccc2NC1c1cccc(F)c1,val,15,1,2,291931 +pos,POS-C008090,CCN(CC)CCNC(=O)N1c2ccccc2Sc2ccccc21,val,8,1,1,262592 +pos,POS-C008098,CCN(CC)CCNC(=O)c1ccc(CN2CC(=O)N3CCCCC3C2=O)cc1,val,5,1,1,346122 +pos,POS-C008103,CCN(CC)CCNC(=O)c1ccc2cc(N)ccc2n1,val,7,1,1,148824 +pos,POS-C008105,CCN(CC)CCNS(=O)(=O)c1c(C)c(C)cc2nsnc12,val,16,1,1,511500 +pos,POS-C008110,CCN(CC)CCOC(=O)C(O)(c1ccccc1)c1ccccc1,val,13,1,1,295917 +pos,POS-C008112,CCN(CC)CCOC(=O)C(c1ccccc1)c1ccccc1,val,16,1,1,295818 +pos,POS-C008120,CCN(CC)CCO[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1,val,8,1,1,382868 +pos,POS-C008124,CCN(CC)CCOc1ccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)cc1,val,8,1,1,385583 +pos,POS-C008128,CCN(CC)CCc1nc(-c2ccccc2)no1,val,12,1,1,454988 +pos,POS-C008142,CCN(CC)Cc1nnc2sc(-c3ccc4ccccc4n3)nn12,val,8,1,1,173480 +pos,POS-C008155,CCN(CC)S(=O)(=O)c1ccc(N2CCN(CCO)CC2)nc1,val,8,1,1,114917 +pos,POS-C008170,CCN(CC)c1ccc(-c2nc3cc(C(=O)NC)ccc3n2Cc2ccn(CC)n2)cn1,val,8,1,1,369795 +pos,POS-C008174,CCN(CC)c1ccc(/C=N/NC(=O)c2ccc(O)cc2)cc1,val,5,1,1,530481 +pos,POS-C008179,CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2cc(S(=O)(=O)O)ccc2S(=O)(=O)[O-])cc1,val,5,1,1,394596 +pos,POS-C008184,CCN(CC)c1ccc(C=O)cc1,val,8,1,1,504643 +pos,POS-C008186,CCN(CC)c1ccc(N2CCN(C(=O)Cn3cccn3)CC2)nn1,val,13,1,2,195150 +pos,POS-C008211,CCN(CC)c1ncc2c(n1)CCC(C(=O)NCc1cccc(OC)c1)C2,val,8,1,1,324204 +pos,POS-C008216,CCN(CC1CCCO1)C(=S)NC(=O)c1ccc(OC)c(I)c1,val,5,1,1,145232 +pos,POS-C008217,CCN(CCC(=O)O)S(=O)(=O)c1ccc(C)c(C)c1,val,5,1,1,50777 +pos,POS-C008226,CCN(CCCc1ccccc1)CCCc1ccccc1,val,16,1,1,297760 +pos,POS-C008227,CCN(CCCl)Cc1ccccc1Br,val,5,1,1,16139 +pos,POS-C008235,CCN(CCO)CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2c1,val,5,1,1,387189 +pos,POS-C008241,CCN(CCc1cn(-c2cncc(C(=O)O)c2)nn1)C(=O)c1cncc(F)c1,val,8,1,1,528712 +pos,POS-C008255,CCN(Cc1ccccc1)C(=O)c1csc(-c2cnccn2)n1,val,8,1,1,165567 +pos,POS-C008266,CCN(c1cc(Br)cc(C(=O)O)c1C)C1CCOCC1,val,5,1,1,105117 +pos,POS-C008272,CCN(c1ccsc1C(=O)N1CCSCC1)S(=O)(=O)c1ccccc1,val,5,1,1,180305 +pos,POS-C008286,CCN1C(=O)CCC(C(=O)O)C1c1cnn(C)c1,val,8,1,1,30448 +pos,POS-C008291,CCN1C(=O)CCc2cc(NC(=O)Cc3ccccc3Cl)ccc21,val,5,1,1,248232 +pos,POS-C008295,CCN1C(=O)CNc2ncc(-c3ccc(-c4ncn[nH]4)nc3C)nc21,val,10,1,1,128986 +pos,POS-C008303,CCN1C(=O)C[C@H](C(=O)O)[C@H]1c1nccn1C,val,8,1,1,16402 +pos,POS-C008304,CCN1C(=O)Cc2cc(C(=O)NC3CCCCCC3)ccc21,val,8,1,1,230678 +pos,POS-C008309,CCN1C(=O)Cc2cc(NC(=O)c3c(F)cccc3Cl)ccc21,val,5,1,1,465719 +pos,POS-C008310,CCN1C(=O)Cc2cc(NS(=O)(=O)c3c(C)nn(C)c3C)ccc21,val,10,1,2,143997 +pos,POS-C008321,CCN1C(=O)c2cccnc2Sc2cc(CNC(=O)C3COc4ccccc4O3)ccc21,val,5,1,1,363117 +pos,POS-C008330,CCN1CC(C(=O)O)CC1=O,val,8,1,1,431522 +pos,POS-C008344,CCN1CCC(NC(=O)c2cnc(-c3ccccn3)s2)CC1,val,8,1,1,519681 +pos,POS-C008358,CCN1CCCC1CNC(=O)CC1(n2cccc2)CCOCC1,val,7,1,1,237339 +pos,POS-C008362,CCN1CCCC1CNC(=O)c1cc(OC)c(OC)c(OC)c1,val,8,1,1,195695 +pos,POS-C008369,CCN1CCCC1CNCc1ccc(OCC(N)=O)c(OC)c1,val,5,1,1,196534 +pos,POS-C008374,CCN1CCCCC1CNC(=O)NCC(CO)c1ccc(F)cc1,val,8,1,1,477315 +pos,POS-C008377,CCN1CCC[C@H]1CNC(=O)c1c(O)c(Cl)cc(Cl)c1OC,val,8,1,1,105136 +pos,POS-C008378,CCN1CCC[C@H]1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC,val,16,1,1,112659 +pos,POS-C008386,CCN1CCN(C(=O)CC2CCN(c3nnnn3C)CC2)CC1,val,8,1,1,115087 +pos,POS-C008388,CCN1CCN(C(=O)COc2cccc(C(C)C)c2)CC12CCOC2,val,8,1,1,300926 +pos,POS-C008392,CCN1CCN(C(=O)NCCS(=O)(=O)c2ccc(Cl)cc2)CC1,val,5,1,1,109912 +pos,POS-C008394,CCN1CCN(C(=O)NCCn2ccnc2)CC1,val,5,1,1,33108 +pos,POS-C008395,CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)C(=O)C1=O,val,23,1,1,378466 +pos,POS-C008407,CCN1CCN(C(c2cccnc2)c2cc(Cl)c3cccnc3c2O)CC1,val,5,1,1,315091 +pos,POS-C008409,CCN1CCN(C2CCN(C(=O)Cc3ccco3)C2)CC1,val,8,1,1,153545 +pos,POS-C008413,CCN1CCN(C2CCN(C(=O)c3cccc(C4CCOC4)c3)CC2)C1=O,val,8,1,1,325208 +pos,POS-C008416,CCN1CCN(CC#CCOC2CCN(c3nc4cnccc4s3)CC2)CC1,val,8,1,1,325451 +pos,POS-C008419,CCN1CCN(CC(O)COc2cccc3ccccc23)CC1,val,8,1,1,536180 +pos,POS-C008422,CCN1CCN(CCNC(=O)Cn2c(=O)n(-c3ccc(F)cc3)c3ncccc32)CC1,val,8,1,1,546093 +pos,POS-C008424,CCN1CCN(Cc2ccc(-c3cc4c(N[C@H](C)c5ccccc5)ncnc4[nH]3)cc2)CC1,val,5,1,1,394670 +pos,POS-C008427,CCN1CCN(Cc2ccc(N)cc2C(F)(F)F)CC1,val,8,1,1,75154 +pos,POS-C008428,CCN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4cc(NC)ncn4)cc3)cc2C(F)(F)F)CC1,val,5,1,1,387172 +pos,POS-C008440,CCN1CCN(c2c(Cl)cccc2NC(=O)C(C)(C)C)CC1,val,16,1,2,195359 +pos,POS-C008444,CCN1CCN(c2cc(=O)n(-c3cccc(C)c3)c(=O)[nH]2)CC1,val,8,1,1,187966 +pos,POS-C008454,CCN1CCN(c2ncc(-c3cc(=O)nc(Nc4cc(Cl)cc(Cl)c4)[nH]3)c(C)n2)CC1,val,5,1,1,314982 +pos,POS-C008459,CCN1CC[C@H]2OCCN(C(=O)c3ccccc3-n3cccn3)[C@H]2C1,val,8,1,1,265202 +pos,POS-C008463,CCN1CCc2c(sc(NC(=O)c3cccs3)c2C(N)=O)C1,val,8,1,1,96496 +pos,POS-C008485,CCN1C[C@]2(OC(=O)c3ccccc3NC(C)=O)CC[C@H](OC)[C@]34C1[C@](O)(C[C@H]23)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@]1(O)[C@H]2OC,val,8,1,1,411462 +pos,POS-C008487,CCN=C1Nc2ccc(Cl)cc2C(C)(c2ccccc2)O1,val,29,1,1,467296 +pos,POS-C008491,CCN=C1SC(CC(=O)Nc2ccc(C(C)=O)cc2)C(=O)N1CC,val,8,1,1,183783 +pos,POS-C008493,CCNC(=O)/C=C/c1cccc(Br)c1,val,5,1,1,12418 +pos,POS-C008498,CCNC(=O)C1CN(C(=O)c2nnc(-c3ccccc3)o2)C1,val,8,1,1,457508 +pos,POS-C008507,CCNC(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(F)cc1,val,8,1,1,174787 +pos,POS-C008530,CCNC(=O)N1CCN(C(=O)c2cc(Cl)ccc2F)CC1,val,5,1,1,454408 +pos,POS-C008532,CCNC(=O)N1CCN(C(=O)c2cccc(-n3ccnn3)c2)CC1,val,5,1,1,144340 +pos,POS-C008551,CCNC(=O)Nc1cccc(F)c1C(=O)O,val,5,1,1,1409 +pos,POS-C008571,CCNC(=O)c1cnn(-c2ccc(-c3nc(CC)no3)cn2)c1C,val,10,1,2,136140 +pos,POS-C008579,CCNC(=S)N/N=C/c1cccc(OCc2c(F)cccc2Cl)c1,val,5,1,1,166089 +pos,POS-C008594,CCNCc1ccccc1NC(=O)[C@H]1OCCO[C@H]1C,val,8,1,1,110271 +pos,POS-C008597,CCNS(=O)(=O)NC(=O)c1csc(CN(CCCc2ccccc2)C(=O)c2cc(OC)c(C)c(OC)c2)n1,val,3,1,1,388282 +pos,POS-C008598,CCNS(=O)(=O)c1cc(-c2c(CC)noc2NC(C)=O)ccc1C,val,5,1,1,145976 +pos,POS-C008606,CCNS(=O)(=O)c1ccc2c(c1)N(C(=O)Cc1ccc(OC)cn1)CC2,val,8,1,1,530685 +pos,POS-C008610,CCN[C@H](Cc1ccccc1)[C@H]1CCCO1,val,8,1,1,77486 +pos,POS-C008615,CCNc1cc(C)nc(N2CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)n1,val,8,1,1,368230 +pos,POS-C008618,CCNc1cc(C)nc(N2CCN(Cc3csc(C)n3)CC2)n1,val,8,1,1,153123 +pos,POS-C008629,CCNc1cc(NCCNC(=O)c2ccc3c(c2)OCO3)nc(C)n1,val,8,1,1,525842 +pos,POS-C008630,CCNc1cc(NCCNC(=O)c2sc(C)nc2C)nc(C)n1,val,8,1,1,111542 +pos,POS-C008657,CCNc1nc(NCC)nc(N/N=C/c2ccc(OC)cc2)n1,val,8,1,1,109284 +pos,POS-C008679,CCNc1scnc1C(=O)O,val,8,1,1,430643 +pos,POS-C008680,CCOC(=O)/C(=C(/O)C(C)Cl)c1nc(C)cs1,val,8,1,1,15514 +pos,POS-C008700,CCOC(=O)C(CC)Sc1nnc(-c2c[nH]c3ccccc23)n1C,val,8,1,1,524990 +pos,POS-C008706,CCOC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1ccccc1Br,val,5,1,1,278984 +pos,POS-C008712,CCOC(=O)C(NC(C)=O)(c1ccccc1)C(F)(F)F,val,5,1,1,41687 +pos,POS-C008720,CCOC(=O)C1=C(C)NC(=O)NC1c1c(C)nn(-c2ccc(C)cc2)c1Cl,val,8,1,1,255005 +pos,POS-C008725,CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc(Cl)c1Cl,val,10,1,1,212331 +pos,POS-C008729,CCOC(=O)C1=C(C)NC(c2ccccc2)=C(C(=O)OCc2ccccc2)C1C#Cc1ccccc1,val,5,1,1,408372 +pos,POS-C008731,CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1cn(-c2ccccc2)nn1,val,5,1,1,356187 +pos,POS-C008733,CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cnn(CC)c1C,val,5,1,1,267211 +pos,POS-C008736,CCOC(=O)C1=C(CC)NC2=C(C(=O)CCC2)C1c1cc2c(cc1Br)OCO2,val,5,1,1,542071 +pos,POS-C008737,CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl,val,30,1,1,294337 +pos,POS-C008745,CCOC(=O)C1=C(N)Oc2cc(O)ccc2C1c1ccccc1,val,5,1,1,208301 +pos,POS-C008746,CCOC(=O)C1=C(NC(=O)Cc2ccccc2)c2ccccc2CC12CCCC2,val,5,1,1,495110 +pos,POS-C008747,CCOC(=O)C1=CC(OC(CC)CC)C(NC(C)=O)C(N)C1,val,16,1,1,154884 +pos,POS-C008755,CCOC(=O)C1C(c2cccs2)NC(=O)NC1(O)C(F)(F)F,val,8,1,1,25290 +pos,POS-C008756,CCOC(=O)C1C2NC(=S)N(C)[C@]1(C)Oc1ccccc12,val,8,1,1,99399 +pos,POS-C008761,CCOC(=O)C1CCC(N(Cc2ccccc2)Cc2ccccc2)CC1,val,8,1,1,359109 +pos,POS-C008781,CCOC(=O)C1CCCN1C(=O)c1sc2ccccc2c1Cl,val,8,1,1,516675 +pos,POS-C008782,CCOC(=O)C1CCN(C(=O)C(C)Oc2cccc(Cl)c2)CC1,val,8,1,1,469896 +pos,POS-C008790,CCOC(=O)C1CCN(C(=O)NC2CC(=O)N(c3ccc(OC)c(OC)c3)C2)CC1,val,8,1,1,325307 +pos,POS-C008797,CCOC(=O)C1CCN(C(=O)c2cn3cc(C)ccc3n2)CC1,val,8,1,1,183483 +pos,POS-C008810,CCOC(=O)C1CCN(c2c(C#N)cnc3cc(OC)ccc23)CC1,val,5,1,1,256442 +pos,POS-C008812,CCOC(=O)C1CCN(c2ccc(-n3cccn3)nn2)CC1,val,5,1,1,103926 +pos,POS-C008815,CCOC(=O)C1CCN(c2nc(-c3ccc(Cl)cc3)nc3ccccc23)CC1,val,6,1,1,333351 +pos,POS-C008820,CCOC(=O)C1CCc2sc3ncn(CC(=O)c4ccc(F)cc4)c(=O)c3c21,val,5,1,1,276517 +pos,POS-C008834,CCOC(=O)CCC(=O)N1CCC(Cn2nc(C)cc2C)CC1,val,8,1,1,196547 +pos,POS-C008860,CCOC(=O)CCN(C(=O)c1ccc2c(c1)nc(CNc1ccc(C#N)cc1)n2C)c1ccccn1,val,16,1,2,391792 +pos,POS-C008867,CCOC(=O)CCc1c(C)nc2nc(-c3ccccc3)[nH]n2c1=O,val,5,1,1,172564 +pos,POS-C008873,CCOC(=O)CN1CCC(N2CC(=O)N(c3ccccc3)C2=O)CC1,val,8,1,1,531100 +pos,POS-C008874,CCOC(=O)CN1CCC(OC2CC(NC(=O)OC(C)(C)C)C2)CC1,val,8,1,1,238085 +pos,POS-C008875,CCOC(=O)CN1CCC(c2nn(C)c(=O)n2-c2ccccc2)CC1,val,6,1,1,231735 +pos,POS-C008892,CCOC(=O)COc1ccc2c(=O)cc(-c3ccccc3)oc2c1,val,8,1,1,242299 +pos,POS-C008914,CCOC(=O)Cc1nc2ccc(N3CCN(C)CC3)cc2[nH]1,val,10,1,2,148986 +pos,POS-C008915,CCOC(=O)Cc1nnc2c(N(CC)c3ccccc3)nc3nonc3n12,val,5,1,1,169333 +pos,POS-C008916,CCOC(=O)Cn1c(-c2cc(C)ccc2C)csc1=Nc1ccc(F)cc1,val,16,1,2,310612 +pos,POS-C008918,CCOC(=O)Cn1cc(S(=O)(=O)N2CCCCC2)ccc1=O,val,8,1,1,75614 +pos,POS-C008925,CCOC(=O)N1C=CC(C)=CC2C(N3C(=O)c4ccccc4C3=O)C(=O)N21,val,5,1,1,243785 +pos,POS-C008937,CCOC(=O)N1CCC(NCCNC(=O)c2ccccc2C)CC1,val,8,1,1,236062 +pos,POS-C008939,CCOC(=O)N1CCC(Oc2ccc(Br)cn2)C1,val,5,1,1,27237 +pos,POS-C008962,CCOC(=O)N1CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)CC1,val,5,1,1,230187 +pos,POS-C008977,CCOC(=O)NC(=O)c1ccsc1NC(=O)c1ccc([N+](=O)[O-])s1,val,5,1,1,37203 +pos,POS-C008980,CCOC(=O)NCC1CC(=O)N(c2ccc3c(c2)OCO3)C1,val,10,1,2,99721 +pos,POS-C008983,CCOC(=O)NNc1nncc2ccccc12,val,5,1,1,13625 +pos,POS-C008989,CCOC(=O)Nc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1,val,8,1,1,342250 +pos,POS-C008991,CCOC(=O)Nc1ccc2c(c1)CCCN2C(=O)c1cccs1,val,8,1,1,468064 +pos,POS-C008999,CCOC(=O)OC[C@H]1O[C@@H](Oc2nn(C(C)C)c(C)c2Cc2ccc(OC(C)C)cc2)[C@H](O)[C@@H](O)[C@@H]1O,val,8,1,1,389566 +pos,POS-C009000,CCOC(=O)O[C@]1(C(=O)OCCl)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,val,10,1,1,370908 +pos,POS-C009006,CCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1N[C@H](C)c1ccccc1,val,8,1,1,485129 +pos,POS-C009007,CCOC(=O)[C@@H]1[C@H]2C=C[C@H](C2)N1[C@H](C)c1ccccc1,val,5,1,1,185297 +pos,POS-C009017,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@H]2CCCC[C@@H]21,val,16,1,1,372034 +pos,POS-C009022,CCOC(=O)[C@H](Cc1ccc(Nc2nccc3ccncc23)cc1)NC1=C(Br)C(=O)C12CCCCC2,val,5,1,1,398521 +pos,POS-C009031,CCOC(=O)c1[nH]c(C)c(CCC(=O)N2CCCC(C(=O)NCCCN3CCCCCC3)C2)c1C,val,8,1,1,397036 +pos,POS-C009035,CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)CN1CCN(c2ccc(C)cc2C)CC1,val,8,1,1,388245 +pos,POS-C009045,CCOC(=O)c1c(C)[nH]c(=O)c(Sc2ccccc2)c1O,val,13,1,1,91635 +pos,POS-C009063,CCOC(=O)c1c(C)nsc1Nc1cc(Cl)ccc1Cl,val,10,1,2,506959 +pos,POS-C009081,CCOC(=O)c1c(NC(=O)C2CCCCC2)sc2c1CCC(C)C2,val,5,1,1,270939 +pos,POS-C009086,CCOC(=O)c1c(NC(=O)CN2CC3(C)CC2CC(C)(C)C3)sc2c1CCC(C)C2,val,8,1,1,372443 +pos,POS-C009087,CCOC(=O)c1c(NC(=O)CN2CCN(C(=O)c3ccco3)CC2)sc2c1CCC2,val,8,1,1,320255 +pos,POS-C009092,CCOC(=O)c1c(NC(=O)Cc2ccc3c(c2)OCO3)sc2c1CCN(C(C)C)C2,val,8,1,1,341003 +pos,POS-C009103,CCOC(=O)c1c(NC(=O)c2ccnn2CC)sc(C)c1C,val,5,1,1,459359 +pos,POS-C009104,CCOC(=O)c1c(NC(=O)c2ccoc2C)sc(C)c1CC,val,5,1,1,140944 +pos,POS-C009116,CCOC(=O)c1c(OCc2ccccc2)c(=O)ccn1NC(=O)OC(C)(C)C,val,8,1,1,292872 +pos,POS-C009123,CCOC(=O)c1c[nH]c2c(I)cccc2c1=O,val,8,1,1,505102 +pos,POS-C009129,CCOC(=O)c1cc(-c2ccc(OC)cc2)nn1C[C@H](O)COc1ccc(Cl)cc1,val,8,1,1,335365 +pos,POS-C009133,CCOC(=O)c1cc(=O)[nH]c2c1c(C)nn2C(C)C,val,5,1,1,47065 +pos,POS-C009136,CCOC(=O)c1cc(C(=O)NCc2cc(OC)cc(OC)c2)nn1C,val,8,1,1,525615 +pos,POS-C009159,CCOC(=O)c1ccc(-c2ccc(CN3CCC(O)(C(F)F)CC3)o2)cc1,val,5,1,1,288885 +pos,POS-C009167,CCOC(=O)c1ccc(COc2ccc(-c3cnc4ccccc4n3)cc2)o1,val,8,1,1,329384 +pos,POS-C009177,CCOC(=O)c1ccc(NC(=O)C2(c3ccc(OC)c(OC)c3)CCCC2)cc1,val,8,1,1,357333 +pos,POS-C009178,CCOC(=O)c1ccc(NC(=O)C2=Cc3ccccc3OC2)cc1,val,5,1,1,244407 +pos,POS-C009183,CCOC(=O)c1ccc(NC(=O)N2CCC(c3cnn(C)c3)C2)cc1,val,8,1,1,225744 +pos,POS-C009185,CCOC(=O)c1ccc(NC(=O)O[C@H]2[C@H](OC(=O)Nc3ccc4c(c3)OCO4)[C@@H](OC(=O)Nc3ccc4c(c3)OCO4)[C@@H](OC)O[C@@H]2CO)cc1,val,5,1,1,412423 +pos,POS-C009204,CCOC(=O)c1cccc(NC(=O)CSc2nnc(C)n2CC2CCCO2)c1,val,5,1,1,265679 +pos,POS-C009215,CCOC(=O)c1ccccc1N1C(=O)C2C(C1=O)C1(C)c3ccccc3C2(C)c2ccccc21,val,5,1,1,401746 +pos,POS-C009220,CCOC(=O)c1ccccc1NC(=O)CN1CCN(Cc2csc(C)n2)CC1,val,8,1,1,540322 +pos,POS-C009230,CCOC(=O)c1ccnc(CNCC(=O)N(CC)CCN(C)C)c1,val,5,1,1,197274 +pos,POS-C009237,CCOC(=O)c1cn(Cc2ccccc2)c2cc(F)c(F)cc2c1=O,val,8,1,1,239979 +pos,POS-C009240,CCOC(=O)c1cn2c3c(c(F)c(F)cc3c1=O)OC[C@@H]2C,val,16,1,2,85597 +pos,POS-C009279,CCOC(=O)c1cnc2nc(C)ccc2c1Nc1ccc(F)c(F)c1,val,8,1,1,471997 +pos,POS-C009291,CCOC(=O)c1cnn(-c2ncnc3sc(C)c(C)c23)c1N,val,8,1,1,64506 +pos,POS-C009296,CCOC(=O)c1cnn2ccc(NC(=O)c3cc(C)cs3)cc12,val,8,1,1,516483 +pos,POS-C009300,CCOC(=O)c1csc(N2CCN(C(=O)OC(C)(C)C)CC2)n1,val,8,1,1,112724 +pos,POS-C009301,CCOC(=O)c1csc(NC(=O)C2CC(=O)N(Cc3ccco3)C2)n1,val,5,1,1,131516 +pos,POS-C009305,CCOC(=O)c1nc(C)sc1C(=O)c1ccc(OC)c(OC)c1,val,8,1,1,132985 +pos,POS-C009306,CCOC(=O)c1nc(N(C)C2CCCCC2)c2ccccc2n1,val,8,1,1,227621 +pos,POS-C009307,CCOC(=O)c1nc(N(C)CCc2ccccn2)ccc1Br,val,8,1,1,133086 +pos,POS-C009311,CCOC(=O)c1nc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)c2ccccc2n1,val,8,1,1,353896 +pos,POS-C009324,CCOC(=O)c1nc2ccc(C)cn2c1I,val,8,1,1,11565 +pos,POS-C009328,CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(F)ccc1-2,val,13,1,1,87678 +pos,POS-C009359,CCOC(=O)c1oc2ccccc2c1NC(=O)c1c(F)cccc1F,val,5,1,1,198907 +pos,POS-C009361,CCOC(=O)c1oc2nc(-c3cccs3)cc(-c3ccco3)c2c1N,val,5,1,1,200441 +pos,POS-C009373,CCOC(=O)c1sc(NC(=O)C2CCCCC2C(=O)O)nc1C,val,8,1,1,106280 +pos,POS-C009386,CCOC(=O)c1sc2nc(C(C)(C)C)cc(C(F)(F)F)c2c1N,val,5,1,1,513629 +pos,POS-C009390,CCOC(=O)c1sc2nc(Cc3ccccc3)[nH]c(=O)c2c1C,val,5,1,1,466567 +pos,POS-C009402,CCOC(=O)n1ccn(C)c1=S,val,10,1,1,501133 +pos,POS-C009404,CCOC(C(=O)Nc1cnc2n[nH]c(C)c2c1)c1ccccc1,val,8,1,1,172028 +pos,POS-C009418,CCOC1CCCN(C(=O)Cn2cnc(-c3ccccc3)cc2=O)C1,val,8,1,1,261992 +pos,POS-C009422,CCOC1CN(S(=O)(=O)c2c(C)cnn2C)C1,val,5,1,1,5567 +pos,POS-C009424,CCOCC(=O)N(Cc1ccco1)Cc1nn(C)c2c1CCC2,val,8,1,1,190298 +pos,POS-C009430,CCOCC(=O)N1CCCN(S(=O)(=O)c2cnn(C)c2)CC1,val,8,1,1,53182 +pos,POS-C009436,CCOCC(=O)NCCn1nc(-c2cccs2)cc1C1CC1,val,8,1,1,520089 +pos,POS-C009442,CCOCC1CCCN(S(=O)(=O)c2csnc2C(=O)O)C1,val,5,1,1,31515 +pos,POS-C009444,CCOCCCN1C(=O)C(O)=C(C(C)=O)C1c1ccc(O)cc1,val,8,1,1,525884 +pos,POS-C009445,CCOCCCNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C1CCC(C)CC1,val,8,1,1,372342 +pos,POS-C009458,CCOCCOC(=O)C1=C(C)NC2(O)c3ccccc3C(=O)C12O,val,6,1,1,178197 +pos,POS-C009459,CCOCCOc1ccc(C(=O)N2CCc3ccccc32)cc1,val,8,1,1,534600 +pos,POS-C009465,CCOCCOc1ccccc1NC(=O)NC1CCCCC1,val,5,1,1,526737 +pos,POS-C009471,CCOCCn1c(=O)c2c(nc(-n3nc(C)cc3C)n2Cc2ccccc2F)n(C)c1=O,val,5,1,1,339258 +pos,POS-C009476,CCOCCn1cc(C(=O)Nc2ccc(-n3nc(-c4cccnc4)cc3C(F)(F)F)cn2)ccc1=O,val,8,1,1,362862 +pos,POS-C009478,CCOCCn1cnc2c(oc3nc(OC)cc(C)c32)c1=O,val,5,1,1,96981 +pos,POS-C009489,CCOP(=O)(CC(=O)C1CCCCC1)OCC,val,8,1,1,33928 +pos,POS-C009501,CCO[C@H]1CCN[C@@H](c2ccc(C(=O)OC)cc2)C1,val,8,1,1,109392 +pos,POS-C009506,CCOc1c(CNCC(O)c2ccccc2)cc(Cl)cc1OC,val,16,1,1,530819 +pos,POS-C009511,CCOc1c(Cl)cc(CNCCN2CCOCC2)cc1OC,val,8,1,1,153372 +pos,POS-C009512,CCOc1c(Cl)cc(CNc2ccc3nc(C)nn3n2)cc1OC,val,8,1,1,133554 +pos,POS-C009514,CCOc1c(Cl)cc(Cl)cc1CNc1nnnn1C,val,8,1,1,13987 +pos,POS-C009524,CCOc1cc(/C=N/NC(=O)CC2(C)OCCO2)ccc1OCc1ccccc1,val,5,1,1,545865 +pos,POS-C009545,CCOc1cc(C(=O)Nc2ccc3c(c2)N(C)S(=O)(=O)N3C)cc(OCC)c1OCC,val,5,1,1,323336 +pos,POS-C009549,CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC,val,8,1,1,106866 +pos,POS-C009553,CCOc1cc(C(C)(C)C)ccc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)N1CCN(CC(=O)N2CCOCC2)CC1,val,14,1,1,499548 +pos,POS-C009554,CCOc1cc(C(C)(C)C)ccc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)N1CCN(CCCS(C)(=O)=O)CC1,val,5,1,1,499371 +pos,POS-C009555,CCOc1cc(C(CS(C)(=O)=O)N2C(=O)c3cccc(NC(C)=O)c3C2=O)ccc1OC,val,10,1,2,337763 +pos,POS-C009560,CCOc1cc(C2C(C#N)=C(N)Oc3cc(N)ccc32)ccc1OCc1ccccc1,val,5,1,1,375083 +pos,POS-C009561,CCOc1cc(C2C(C(=O)OC)=C(C)Nc3ncnn32)ccc1OCc1ccccc1F,val,8,1,1,352240 +pos,POS-C009567,CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N2CCCCC2)ccc1C(=O)O,val,16,1,1,395741 +pos,POS-C009584,CCOc1cc(CNn2nnnc2N)cc(Cl)c1OCC,val,10,1,2,30122 +pos,POS-C009587,CCOc1cc(Cl)ccc1CNC(=O)c1cc(C2CC2)n(C)n1,val,5,1,1,178423 +pos,POS-C009588,CCOc1cc(F)c(Cn2nc(-c3ncc(OC)c(Nc4ccncc4)n3)c(C)c2OC)c(F)c1,val,3,1,1,365224 +pos,POS-C009596,CCOc1cc(NC(=O)C(C)(C)C)c(OCC)cc1NC(=O)c1ccccc1,val,8,1,1,490849 +pos,POS-C009602,CCOc1cc(NC(C)=O)ccc1C(=O)OC,val,5,1,1,450331 +pos,POS-C009618,CCOc1cc2c(cc1CNC(=O)c1cccc(C(=O)O)n1)OC(C)C2,val,5,1,1,253318 +pos,POS-C009620,CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C,val,5,1,1,364270 +pos,POS-C009646,CCOc1ccc(-c2cccc(NC(=O)COc3ccc(Cl)cc3)c2)nn1,val,8,1,1,537616 +pos,POS-C009653,CCOc1ccc(-c2n[nH]c(C)c2Oc2cccc(OC)c2)c(O)c1,val,16,1,2,252982 +pos,POS-C009655,CCOc1ccc(-c2nc(-c3cccc4c3CCC4NCCO)no2)cc1OCC,val,8,1,1,356848 +pos,POS-C009670,CCOc1ccc(-n2c(-c3cccs3)nc3ccccc3c2=O)cc1,val,6,1,1,275471 +pos,POS-C009673,CCOc1ccc(-n2c([C@@H](C)N(Cc3cccnc3)C(=O)Cc3ccc(OC(F)(F)F)cc3)nc3ncccc3c2=O)cc1,val,8,1,1,410186 +pos,POS-C009675,CCOc1ccc(-n2ccn3c(=O)n(Cc4c(F)cccc4Cl)nc3c2=O)cc1,val,8,1,1,275143 +pos,POS-C009676,CCOc1ccc(-n2ccnc(NCCCc3ccccc3)c2=O)cc1,val,15,1,1,487414 +pos,POS-C009682,CCOc1ccc(-n2nnc(-c3nc(C)c(C(=O)NCCC(C)C)s3)c2C)cc1,val,8,1,1,323401 +pos,POS-C009686,CCOc1ccc(/C=C2\NCCc3cc(OCC)c(OCC)cc32)cc1OCC,val,7,1,1,371193 +pos,POS-C009695,CCOc1ccc(C(=O)CCC(=O)Nc2cccc3ccccc23)cc1,val,5,1,1,333189 +pos,POS-C009710,CCOc1ccc(C(=O)NC2CCCN(c3ccc(C)nn3)C2)cc1,val,8,1,1,265173 +pos,POS-C009719,CCOc1ccc(C(=O)NCc2ccc(-c3ccsc3)o2)cc1,val,5,1,1,208255 +pos,POS-C009734,CCOc1ccc(C(=O)Oc2c(I)c(OCC)cc(OCC)c2C(C)=O)cc1,val,4,1,1,315477 +pos,POS-C009746,CCOc1ccc(C(CNC(=O)c2ccccc2)c2c[nH]c3ccccc23)cc1OC,val,5,1,1,385130 +pos,POS-C009767,CCOc1ccc(CC(=O)N2CCC3(CC2)Nc2cccnc2N=C3NC2CCCC2)cc1,val,6,1,1,388587 +pos,POS-C009772,CCOc1ccc(CC(=O)NC2CN(c3cnccn3)C2)cc1,val,9,1,1,181098 +pos,POS-C009779,CCOc1ccc(CC(=O)NCCn2ncc3c(=O)n(Cc4ccccc4C)cnc32)cc1,val,8,1,1,378384 +pos,POS-C009788,CCOc1ccc(CC(=O)Nc2ccc3c(c2)CCCN3C(=O)C2CC2)cc1,val,8,1,1,355839 +pos,POS-C009796,CCOc1ccc(CN2CCC(NC(=O)c3ccnn3C)C2)cn1,val,8,1,1,191249 +pos,POS-C009797,CCOc1ccc(CN2CCN(C(=O)Cc3cccnc3)CC2)cn1,val,5,1,1,265376 +pos,POS-C009800,CCOc1ccc(CN2CCc3nc(N4CCN(C)CC4)ncc3C2)cc1OC,val,5,1,1,345860 +pos,POS-C009812,CCOc1ccc(CNCCCN2CCOCC2)cc1OCC,val,8,1,1,237677 +pos,POS-C009829,CCOc1ccc(N(C)S(=O)(=O)c2ccsc2C(=O)NC2CC2)cc1,val,5,1,1,180501 +pos,POS-C009832,CCOc1ccc(N2C(=O)CC(N(C)Cc3ccccc3)C2=O)cc1,val,8,1,1,483353 +pos,POS-C009835,CCOc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)NCCc1c[nH]c2ccccc12,val,5,1,1,487559 +pos,POS-C009852,CCOc1ccc(NC(=O)C(Cc2ccccc2)NC(=O)CNC(=O)c2ccc(C)cc2)cc1,val,8,1,1,392731 +pos,POS-C009853,CCOc1ccc(NC(=O)C(Cc2ccccc2)NC(=O)c2ccc(OC)cc2)cc1,val,5,1,1,377206 +pos,POS-C009858,CCOc1ccc(NC(=O)C2CC(=O)N=C(Nc3ccc(Cl)c(Cl)c3)S2)cc1,val,8,1,1,242534 +pos,POS-C009859,CCOc1ccc(NC(=O)C2CC(=O)NC(N3CCCCC3)=N2)cc1,val,8,1,1,231815 +pos,POS-C009874,CCOc1ccc(NC(=O)Cc2nnc(-c3ccncc3)o2)cc1,val,8,1,1,165221 +pos,POS-C009878,CCOc1ccc(NC(=O)N(CCOC)Cc2ccoc2)cc1,val,8,1,1,187182 +pos,POS-C009886,CCOc1ccc(NC(=O)N2CCN(c3cccnc3)C(=O)C2)cc1,val,8,1,1,219209 +pos,POS-C009888,CCOc1ccc(NC(=O)NC2CCc3[nH]ncc3C2)cc1OC,val,8,1,1,188533 +pos,POS-C009891,CCOc1ccc(NC(=O)NCC2(O)Cc3ccccc3C2)cc1,val,8,1,1,259143 +pos,POS-C009907,CCOc1ccc(Nc2nc(-c3c(C)nc4ccccn34)cs2)cc1,val,6,1,1,247322 +pos,POS-C009912,CCOc1ccc(Nc2ncnc3sc(C)cc23)cc1,val,7,1,1,91019 +pos,POS-C009916,CCOc1ccc(OCC)c(S(=O)(=O)N2CCCCCC2)c1,val,8,1,1,521332 +pos,POS-C009917,CCOc1ccc(OCC)c(S(=O)(=O)NC2CCCCCC2)c1,val,5,1,1,196971 +pos,POS-C009918,CCOc1ccc(OCC)c(S(=O)(=O)NCc2cccs2)c1,val,5,1,1,459405 +pos,POS-C009923,CCOc1ccc(OCc2ccc(C(=O)N3CCC(C)CC3)o2)cc1,val,8,1,1,296108 +pos,POS-C009929,CCOc1ccc(S(=O)(=O)N(C)Cc2cnn(C)c2C)cc1,val,8,1,1,108794 +pos,POS-C009931,CCOc1ccc(S(=O)(=O)N(CC)C2CCCCC2)cc1,val,5,1,1,465063 +pos,POS-C009934,CCOc1ccc(S(=O)(=O)N2CC3CN(c4nccc(OC)n4)CC3C2)cc1C,val,6,1,1,297094 +pos,POS-C009935,CCOc1ccc(S(=O)(=O)N2CCC(n3ccnn3)CC2)cc1,val,8,1,1,106763 +pos,POS-C009951,CCOc1ccc(S(=O)(=O)Nc2cnc3ccnn3c2)cc1C,val,8,1,1,457679 +pos,POS-C009953,CCOc1ccc(S(=O)(=O)Nc2nccs2)c2ccccc12,val,8,1,1,456590 +pos,POS-C009954,CCOc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCCc2c[nH]c3ccccc23)cc1,val,5,1,1,341067 +pos,POS-C009956,CCOc1ccc(Sc2c(NC(C)=O)c3ccccc3n2C(C)=O)cc1,val,5,1,1,282528 +pos,POS-C009958,CCOc1ccc2c(-c3cccc(F)c3)nn(CC(=O)N(C)c3ccc4nc(C)oc4c3)c(=O)c2c1,val,5,1,1,551956 +pos,POS-C009960,CCOc1ccc2c(C)c(Cc3ccccc3)c(=O)oc2c1OCC,val,8,1,1,487109 +pos,POS-C009973,CCOc1ccc2cccc(NC(=O)Cc3cccs3)c2n1,val,8,1,1,164635 +pos,POS-C009994,CCOc1ccc2nc(Cl)c(C3CC(c4ccc(C)cc4)=NN3S(C)(=O)=O)cc2c1,val,8,1,1,333365 +pos,POS-C009996,CCOc1ccc2nc(N3CC(Cn4ccnc4)C3)sc2c1,val,8,1,1,518190 +pos,POS-C009997,CCOc1ccc2nc(N3CCC(C(=O)NC(C)(C)C)C3)sc2c1,val,8,1,1,233122 +pos,POS-C009998,CCOc1ccc2nc(N3CCN(c4ncccn4)CC3)sc2c1,val,5,1,1,177647 +pos,POS-C010008,CCOc1ccc2nc(Nc3nc(=O)c(CC)c(C)[nH]3)nc(C)c2c1,val,6,1,1,475035 +pos,POS-C010018,CCOc1cccc(-c2nn3c(=O)c(C)nnc3s2)c1OCC,val,8,1,1,457707 +pos,POS-C010021,CCOc1cccc(C(=O)NCC(c2ccc(OC)cc2)c2c[nH]c3ccccc23)c1,val,5,1,1,385108 +pos,POS-C010028,CCOc1cccc(CNCC2CCCO2)c1OCc1ccccc1,val,7,1,1,323766 +pos,POS-C010032,CCOc1cccc(CNc2nn[nH]n2)c1OCc1ccc(C)cc1,val,8,1,1,475027 +pos,POS-C010043,CCOc1cccc(S(=O)(=O)N2CCN(C(C)C)C(=O)C2)c1,val,8,1,1,110620 +pos,POS-C010050,CCOc1cccc2sc(N(Cc3ccccn3)C(=O)CN(C)S(C)(=O)=O)nc12,val,5,1,1,260538 +pos,POS-C010053,CCOc1ccccc1-c1c(C#N)c(N)nc2c1CN(C)CC2,val,5,1,1,218372 +pos,POS-C010062,CCOc1ccccc1/C=C1\C(=O)Nc2ccccc21,val,5,1,1,162976 +pos,POS-C010071,CCOc1ccccc1C(=O)N(Cc1ccoc1)Cc1cccs1,val,8,1,1,250788 +pos,POS-C010072,CCOc1ccccc1C(=O)N1CCC(Oc2cc(C)oc(=O)c2)C1,val,8,1,1,257798 +pos,POS-C010081,CCOc1ccccc1C(=O)N1CCCC1C(=O)Nc1cnn(CCOC)c1,val,8,1,1,297019 +pos,POS-C010097,CCOc1ccccc1C(=O)NCC(c1ccccc1)c1c[nH]c2ccccc12,val,8,1,1,375495 +pos,POS-C010099,CCOc1ccccc1C(=O)NCC1CCN(Cc2ccco2)CC1,val,8,1,1,296601 +pos,POS-C010101,CCOc1ccccc1C(=O)NCCN1c2cc(F)ccc2N(C)S1(=O)=O,val,8,1,1,216778 +pos,POS-C010115,CCOc1ccccc1C(=O)Nc1ccsc1C(=O)OC,val,5,1,1,91741 +pos,POS-C010116,CCOc1ccccc1C(N)=O,val,10,1,1,440402 +pos,POS-C010120,CCOc1ccccc1CCNC(=O)/C=C/c1c[nH]c2c(OC)cccc12,val,8,1,1,337577 +pos,POS-C010123,CCOc1ccccc1CN1CCN(c2ccnc(OC)c2)C(=O)C1,val,5,1,1,262303 +pos,POS-C010125,CCOc1ccccc1CNC(=O)CN1CCCCCCC1=O,val,7,1,1,477062 +pos,POS-C010131,CCOc1ccccc1CNCCNC(=O)c1nonc1N,val,8,1,1,74209 +pos,POS-C010138,CCOc1ccccc1NC(=O)C1CC(=O)n2c(nc3ccccc32)N1,val,10,1,1,247286 +pos,POS-C010139,CCOc1ccccc1NC(=O)CCc1cccc2[nH]ccc12,val,8,1,1,252309 +pos,POS-C010147,CCOc1ccccc1NC(=O)Cn1nc(C2CC2)cc1C(=O)N1CCCC1,val,8,1,1,322036 +pos,POS-C010162,CCOc1ccccc1NC(=O)NCc1ccc(-c2ccco2)nc1,val,5,1,1,533660 +pos,POS-C010165,CCOc1ccccc1NC(=O)c1cc(=O)c2cc(OC)ccc2o1,val,5,1,1,244513 +pos,POS-C010168,CCOc1ccccc1NC(=O)c1cccc(NC(=O)COc2c(C)cccc2C)c1,val,8,1,1,377229 +pos,POS-C010173,CCOc1ccccc1Nc1ncnc2c1cnn2-c1ccccc1,val,7,1,1,243978 +pos,POS-C010195,CCOc1ccnc2sc(C(=O)O)cc12,val,8,1,1,9949 +pos,POS-C010200,CCOc1cn(-c2ccc(F)cc2)nc1C(=O)Nc1ccc2c(c1)OCCO2,val,8,1,1,481793 +pos,POS-C010204,CCOc1cn(C)c(C(=O)NCc2ccc3c(c2)OCO3)cc1=O,val,8,1,1,468155 +pos,POS-C010210,CCOc1coc(C(=O)NCc2ccccc2Cl)cc1=O,val,5,1,1,87229 +pos,POS-C010220,CCOc1nc2c(c(C)nn2-c2cccc(C)c2)c(C)c1CCC(=O)N1CCN(c2ccccn2)CC1,val,5,1,1,403238 +pos,POS-C010223,CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,val,16,1,1,362620 +pos,POS-C010227,CCOc1nc2ccccc2n1Cc1ccc(NC(=O)N2CC(c3cccnc3)C2)cc1,val,5,1,1,550367 +pos,POS-C010229,CCOc1ncc(NC(=O)Nc2ccccc2C)c(OCC)n1,val,8,1,1,143749 +pos,POS-C010235,CCOc1ncccc1C(=O)N(C)C1CN(c2cc3c(nn2)CCC3)C1,val,7,1,1,535259 +pos,POS-C010241,CCOc1ncccc1C(=O)Nc1c(C(C)C)cccc1C(C)C,val,8,1,1,296522 +pos,POS-C010247,CCOc1ncccc1CN(C)C(=O)NCCc1ccccc1,val,9,1,1,227666 +pos,POS-C010253,CCOc1ncccc1CN(C)C(=O)c1ccc2nc[nH]c2c1,val,5,1,1,172280 +pos,POS-C010258,CCOc1ncccc1CNC(=O)NCc1cccc(OC)c1,val,9,1,1,183437 +pos,POS-C010261,CCOc1ncccc1CNC(=O)c1nn(CC)cc1Cl,val,8,1,1,454441 +pos,POS-C010270,CCOc1nccnc1N1CCC(NC(=O)NCc2ccccc2)C1,val,5,1,1,229451 +pos,POS-C010277,CCOc1nn(CC)cc1-c1nnc(SCC(=O)N2CCc3ccccc32)n1CC,val,8,1,1,322324 +pos,POS-C010282,CCOc1nn(CC)cc1C(=O)Nc1ccc2c(c1)OCCO2,val,8,1,1,139216 +pos,POS-C010300,CCS(=O)(=O)N1CCCc2cc(NC(=O)C3CC(=O)N(c4ccc(F)cc4)C3)ccc21,val,8,1,1,337271 +pos,POS-C010311,CCS(=O)(=O)N1CCN(CC(O)c2cccs2)CC1,val,5,1,1,32519 +pos,POS-C010312,CCS(=O)(=O)N1CCN(c2cc(C)nc(C)n2)CC1,val,8,1,1,32612 +pos,POS-C010332,CCS(=O)(=O)c1cc(F)ccc1NC(=O)NC1CCCn2nc(C)nc21,val,8,1,1,142070 +pos,POS-C010337,CCS(=O)(=O)c1ccc(C(C)NC(=O)N2CCCc3cc(OC)ccc3C2)cc1,val,8,1,1,343131 +pos,POS-C010338,CCS(=O)(=O)c1ccc(CC(=O)NC2(C(=O)O)CCCCC2)cc1,val,5,1,1,192037 +pos,POS-C010342,CCS(=O)(=O)c1ccc2c(c1)N(Cc1nc(-c3ccccc3Cl)no1)C(=O)CO2,val,5,1,1,532710 +pos,POS-C010347,CCS(=O)(=O)c1nnc(NC(=O)Cc2ccc(OC)cc2)s1,val,5,1,1,507585 +pos,POS-C010350,CCSC1=NCCN1C(=O)c1c(-c2ccccc2Cl)noc1C,val,8,1,1,125672 +pos,POS-C010352,CCSC1=NCCN1C(=O)c1ccc(S(=O)(=O)N(C)C)cc1,val,8,1,1,73811 +pos,POS-C010357,CCSC1CCCCN(C(=O)c2ccn(C3CCOCC3)n2)C1,val,8,1,1,526832 +pos,POS-C010382,CCSc1ncc(Cl)c(C(=O)NC(CC(C)C)C(=O)Nc2ccc(F)cc2)n1,val,5,1,1,258005 +pos,POS-C010383,CCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)NCc2ccc(C)cc2)n1,val,5,1,1,484164 +pos,POS-C010385,CCSc1ncc(Cl)c(C(=O)NC(Cc2ccccc2)C(=O)Nc2ccc(OC)cc2)n1,val,5,1,1,351927 +pos,POS-C010391,CCSc1nnc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)sc(=O)n4C)CC2)s1,val,5,1,1,475107 +pos,POS-C010407,CC[C@@H](C)[C@@H](CO)NC(=O)c1n[nH]c2c1CCCCC2,val,5,1,1,114311 +pos,POS-C010409,CC[C@@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(O)CCl)OC(=O)CCNC(=O)[C@H](C)N(C)C(=O)[C@H](C(C)C)N(C)C1=O,val,8,1,1,404664 +pos,POS-C010428,CC[C@@H](C)[C@H](NC(=O)c1ccc2nc(-n3cccc3)sc2c1)C(=O)O,val,5,1,1,529700 +pos,POS-C010433,CC[C@@H](C)n1cc(C)c2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(Br)cc21,val,13,1,1,490588 +pos,POS-C010437,CC[C@@H](NC(=O)Nc1cnn(CC(=O)N2CC(C)OC(C)C2)c1)c1cccc([N+](=O)[O-])c1,val,5,1,1,324669 +pos,POS-C010442,CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1,val,4,1,1,400961 +pos,POS-C010453,CC[C@@H]1[C@H](F)C(=O)N[C@@H]1COc1nccc2cc(C(N)=O)c(OC)cc12,val,5,1,1,474279 +pos,POS-C010455,CC[C@@H]1[C@H]2CCCCN3[C@H]2[C@@H](C[C@H]3[C@@H]2C[C@H](C)C(=O)O2)[C@H]2[C@@H]1OC(=O)[C@H]2C,val,5,1,1,346564 +pos,POS-C010457,CC[C@@](C)(Nc1ccnc(-c2c[nH]c3ncccc23)n1)C(=O)NCC(F)(F)F,val,5,1,1,213013 +pos,POS-C010458,CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)C(OCCO)c2cc3ccccc3nc2-1,val,5,1,1,331768 +pos,POS-C010459,CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](N)CC3,val,8,1,1,363586 +pos,POS-C010461,CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2CCNC(C)C,val,13,1,1,378205 +pos,POS-C010465,CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(O)cccc3nc2-1,val,8,1,1,275578 +pos,POS-C010466,CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(OC)cccc3nc2-1,val,8,1,1,305534 +pos,POS-C010476,CC[C@H](C)C(=O)N1CCC(NC(=O)Nc2ccc(OC(F)(F)F)c(F)c2)CC1,val,8,1,1,226985 +pos,POS-C010477,CC[C@H](C)C(=O)Nc1nc(-c2ccc(S(=O)(=O)N(CC)CC)cc2)cs1,val,5,1,1,233345 +pos,POS-C010483,CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)c1nccs1)OC)N(C)C(=O)[C@@H](NC(=O)C(C)(C)N)C(C)C,val,21,1,1,419100 +pos,POS-C010515,CC[C@H](C)[C@H]1NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](C)O)[C@@H](C)OC(=O)[C@H](Cc2ccc(OC)cc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)C(=O)[C@H](C(C)C)OC(=O)C[C@@H]1O,val,8,1,1,426400 +pos,POS-C010533,CC[C@H]1/C=C/C=C/C[C@@H](C)[C@H](O)[C@@](C)(O)C(=O)[C@@H](C)[C@H](O)[C@@H](C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)/C=C/C(=O)O[C@@H]2[C@H](C)[C@H](CC1)O[C@]1(CC[C@H](C)[C@H](C[C@@H](C)O)O1)[C@H]2C,val,8,1,1,422741 +pos,POS-C010542,CC[C@H]1CN2CCc3c([nH]c4ccccc34)[C@H]2C[C@@H]1/C(=C\OC)C(=O)OC,val,8,1,1,343060 +pos,POS-C010545,CC[C@H]1COC(c2ccccc2NC(=O)c2ccc3ccccc3n2)=N1,val,8,1,1,307036 +pos,POS-C010557,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)/C(=N\OC)[C@H](C)[C@@H](O)[C@]1(C)O,val,7,1,1,499397 +pos,POS-C010563,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@@H]2N[C@@H](COCCOC)O[C@H]([C@H]2C)[C@]1(C)O,val,4,1,1,421527 +pos,POS-C010566,CC[C@H]1O[C@@H]2O[C@H](/C=C/C=C/C=C/c3oc(=O)cc(OC)c3C)[C@H](O)[C@]2(C)[C@@]1(C)O,val,5,1,1,493204 +pos,POS-C010567,CC[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)C[C@@H](C)/C=C/C=C3\CO[C@@H]4/C(=N\O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2,val,8,1,1,411669 +pos,POS-C010572,CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1,val,3,1,1,422874 +pos,POS-C010582,CCc1[nH]c(=O)c(C(=O)N(C)CCn2cccn2)cc1C,val,8,1,1,459675 +pos,POS-C010592,CCc1c(-c2ccc(F)cc2)nn2c1NC(=O)C2CC(=O)Nc1ccccc1C(=O)OC,val,8,1,1,349839 +pos,POS-C010600,CCc1c(C(=O)N(C)c2ccccc2)cnn1-c1ccccn1,val,8,1,1,211426 +pos,POS-C010603,CCc1c(C(=O)N/N=C/c2cn[nH]c2-c2ccc(F)cc2)csc1C,val,8,1,1,528688 +pos,POS-C010605,CCc1c(C(=O)N2CCCN(C(=O)c3ccc(F)cc3)CC2)cnn1C,val,8,1,1,261607 +pos,POS-C010613,CCc1c(C(=O)NNC(=O)C(O)c2cc(F)cc(F)c2)ccc(O)c1C,val,5,1,1,209272 +pos,POS-C010622,CCc1c(C(=O)Nc2cccc(F)c2)cnn1-c1ccccn1,val,5,1,1,162018 +pos,POS-C010631,CCc1c(C(=O)O)cnn1-c1ccccc1Cl,val,8,1,1,22284 +pos,POS-C010643,CCc1c(C)[nH]c(SCc2ccc(Br)cc2)nc1=O,val,12,1,1,62683 +pos,POS-C010655,CCc1c(C)ncnc1N1CCN(c2ccc(C#N)nc2)CC1,val,6,1,1,181517 +pos,POS-C010661,CCc1c(C)sc(NC(=O)C2CCCCC2C(=O)O)c1C(=O)OC(C)C,val,8,1,1,480988 +pos,POS-C010665,CCc1c(C)sc(NC(=O)c2ccncc2)c1C(=O)OC,val,8,1,1,93476 +pos,POS-C010668,CCc1c(O)cc(-c2ccc(F)cc2)n(-c2ccccc2)c1=O,val,5,1,1,241453 +pos,POS-C010674,CCc1c[nH]c(=O)c(C(=O)O)c1,val,8,1,1,439066 +pos,POS-C010678,CCc1cc(-c2csc(S(=O)(=O)N3CCN(c4ccc(Cl)cc4)CC3)c2)on1,val,5,1,1,251327 +pos,POS-C010695,CCc1cc(=O)oc2c(C)c(OC(C)C(=O)N[C@@H](Cc3ccccc3)C(=O)O)ccc12,val,5,1,1,549091 +pos,POS-C010707,CCc1cc(C(=O)N/N=C/c2c(C)[nH]c3ccccc23)cs1,val,16,1,1,168325 +pos,POS-C010715,CCc1cc(C(=O)NCc2cccnc2-n2ccnc2)n[nH]1,val,5,1,1,94435 +pos,POS-C010729,CCc1cc(C2CC2)nc(NC(=O)c2cc3cc(F)ccc3o2)n1,val,8,1,1,472198 +pos,POS-C010732,CCc1cc(CC)n(-c2nc3c(c(=O)n(CC(=O)C(C)(C)C)c(=O)n3C)n2C(C)C)n1,val,8,1,1,346214 +pos,POS-C010746,CCc1cc(N2CCC(c3ncc[nH]3)CC2)nc(C)n1,val,5,1,1,108942 +pos,POS-C010761,CCc1cc(N2CCN(c3nc4ccccc4o3)CC2)nc(C2CC2)n1,val,6,1,1,290314 +pos,POS-C010765,CCc1cc(NC(=O)C(C)c2cn(C)c3ccccc23)n(C)n1,val,8,1,1,475435 +pos,POS-C010767,CCc1cc(NC(=O)N2CCCC(C(N)=O)C2)c2ccccc2n1,val,7,1,1,225295 +pos,POS-C010779,CCc1cc(Nc2ccc(S(C)(=O)=O)cc2)nc(C2CC2)n1,val,5,1,1,138227 +pos,POS-C010786,CCc1cc2c(=O)[nH]c(CNc3cccc(Cl)c3)nc2s1,val,10,1,2,86981 +pos,POS-C010787,CCc1cc2c(=O)c(-c3ccc4c(c3)OCCCO4)c(C)oc2cc1OCC#N,val,5,1,1,350394 +pos,POS-C010803,CCc1cc2c(Nc3cnn(C)c3C(F)F)ncnc2s1,val,8,1,1,39753 +pos,POS-C010809,CCc1cc2c(cc1N1CCC(N3CCOCC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O,val,22,1,1,406278 +pos,POS-C010823,CCc1ccc(-c2nc(CSCC(=O)NCCc3ccccc3)c(C)o2)cc1,val,8,1,1,492572 +pos,POS-C010832,CCc1ccc(-n2nnc(C(=O)N3CCCc4ccccc43)c2C)cc1,val,8,1,1,313530 +pos,POS-C010835,CCc1ccc(/C(C)=N/NS(=O)(=O)c2ccc(OC)cc2)s1,val,8,1,1,99459 +pos,POS-C010846,CCc1ccc(C(=O)N2CCN(C(=O)c3coc(=O)c4ccccc34)CC2)cc1,val,5,1,1,351017 +pos,POS-C010852,CCc1ccc(C(=O)NCCNc2cc(-n3cccn3)ncn2)cc1,val,5,1,1,474479 +pos,POS-C010859,CCc1ccc(C(=O)Nc2cc(CN3CCN(C)CC3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2ccnn2c1,val,8,1,1,405608 +pos,POS-C010861,CCc1ccc(C(=O)Nc2cccc(NC(=O)c3ccc(CC)cc3)n2)cc1,val,5,1,1,546994 +pos,POS-C010876,CCc1ccc(C2SCC(=O)N2Cc2ccc(OC)cc2)cc1,val,5,1,1,479786 +pos,POS-C010879,CCc1ccc(CCNC(=O)C2CCCc3nnn(C)c32)cc1,val,8,1,1,476104 +pos,POS-C010880,CCc1ccc(CCNC(=O)c2ccc(C3(O)COC3)cc2)cc1,val,5,1,1,291078 +pos,POS-C010883,CCc1ccc(CN(C(C)=O)c2nc3nc(C)c(C)c(=O)n3[nH]2)cc1,val,5,1,1,474978 +pos,POS-C010887,CCc1ccc(CNC(=O)N2CCCC(N3CCCC3)C2)s1,val,8,1,1,471659 +pos,POS-C010893,CCc1ccc(N2C(=O)CC(N(CCc3ccc(OC)cc3)C(=O)c3ccc(Cl)cc3)C2=O)cc1,val,8,1,1,398197 +pos,POS-C010908,CCc1ccc(NC(=O)Nc2cnn(CC3CCCO3)c2)cc1F,val,8,1,1,182735 +pos,POS-C010912,CCc1ccc(NC(=O)c2sc(-c3cccn3CC)nc2C)cc1,val,8,1,1,256648 +pos,POS-C010914,CCc1ccc(NCCC(=O)c2ccc(Br)cc2)cc1,val,5,1,1,169902 +pos,POS-C010916,CCc1ccc(Nc2ncnc3c2cnn3Cc2ccc(C)cc2)cc1,val,14,1,2,311527 +pos,POS-C010944,CCc1ccc(S(=O)(=O)Nc2cc(-c3cccs3)nn2-c2ccccc2)cc1,val,8,1,1,307185 +pos,POS-C010949,CCc1ccc2c(Cl)c(C(=O)NCc3ccccn3)sc2c1,val,5,1,1,161282 +pos,POS-C010950,CCc1ccc2c(c1)CCN(C(=O)NCc1ccn(C(C)C)n1)C2,val,8,1,1,268755 +pos,POS-C010952,CCc1ccc2nc(C)cc(C(=O)N3CCSCC3)c2c1,val,7,1,1,469086 +pos,POS-C010953,CCc1ccc2nc(N(CCCN3CCOCC3)C(=O)c3cccs3)sc2c1,val,8,1,1,319971 +pos,POS-C010957,CCc1ccc2occ(C(=O)N3CCCC3c3cn(C)nc3C)c2c1,val,7,1,1,289441 +pos,POS-C010967,CCc1cccc(C)c1NC(=O)CSc1nc(C)c(C)o1,val,8,1,1,142371 +pos,POS-C010972,CCc1cccc(C)c1NC(=O)Cn1c(=O)n(CC(C)C)c(=O)c2nscc21,val,5,1,1,293344 +pos,POS-C010976,CCc1cccc(C)c1NS(=O)(=O)c1cnc2n1CCC2,val,8,1,1,102817 +pos,POS-C010986,CCc1cccc(CC)c1NC(=O)COC(=O)C1C2CC3OC(=O)C1C3C2,val,5,1,1,321078 +pos,POS-C010988,CCc1cccc(CC)c1NC(=O)Cn1cnc2scc(-c3ccc(OC)cc3)c2c1=O,val,8,1,1,376700 +pos,POS-C011022,CCc1ccccc1N(C)S(=O)(=O)c1ccccc1-c1nc(-c2ccccc2)no1,val,8,1,1,349990 +pos,POS-C011028,CCc1ccccc1N1CN(Cc2ccccc2)CNC1=S,val,8,1,1,221848 +pos,POS-C011041,CCc1ccccc1NC(=O)c1ccc(C(=O)c2ccccc2)cc1,val,8,1,1,330835 +pos,POS-C011042,CCc1ccccc1NC(=O)c1cccn1Cc1noc(C)n1,val,8,1,1,172232 +pos,POS-C011068,CCc1ccnc(C(=O)NC2CCCN(CC(F)(F)F)C2=O)c1,val,8,1,1,98659 +pos,POS-C011071,CCc1ccsc1C(=O)N1CCC(N2CCNC2=O)CC1,val,8,1,1,108363 +pos,POS-C011085,CCc1cnc(N2CCC(c3nnc4ccc(C5CC5)nn34)CC2)nc1,val,6,1,1,263133 +pos,POS-C011086,CCc1cnc(N2CCCC(COc3cccc(OC)n3)C2)nc1,val,8,1,1,476677 +pos,POS-C011097,CCc1cnc(OC2CCN(C(=O)CN3C(=O)CCC3=O)CC2)nc1,val,8,1,1,526009 +pos,POS-C011102,CCc1cnc(OC2CCN(C3CCSCC3)CC2)nc1,val,8,1,1,153681 +pos,POS-C011105,CCc1cnc(OC2CCN(Cc3sccc3C)CC2)nc1,val,8,1,1,190770 +pos,POS-C011112,CCc1cncc(C(=O)NC2CCCN(c3cc(C)nn3C)C2)c1,val,8,1,1,233593 +pos,POS-C011115,CCc1cnccc1CNC(=O)C1CC(O)CN1C(=O)Cc1ccccc1F,val,8,1,1,317214 +pos,POS-C011117,CCc1cnn2c(NCc3ccc[n+]([O-])c3)cc(N3CCCC[C@H]3CCO)nc12,val,16,1,1,324579 +pos,POS-C011123,CCc1csc(-n2cc(C(=O)N3CCc4c(Cl)cccc4C3)cn2)n1,val,5,1,1,205978 +pos,POS-C011142,CCc1nc(-c2csc(S(=O)(=O)N3CCCC(C(=O)NC4CCC(C)CC4)C3)c2)no1,val,5,1,1,325859 +pos,POS-C011153,CCc1nc(C(=O)O)co1,val,5,1,1,557626 +pos,POS-C011155,CCc1nc(C(=O)O)nn1-c1ccccc1Cl,val,7,1,1,447654 +pos,POS-C011162,CCc1nc(C)c(-c2nc(C3(c4cc(F)ccc4C)CC3)no2)o1,val,5,1,1,209512 +pos,POS-C011164,CCc1nc(C)c(C(=O)O)o1,val,8,1,1,434614 +pos,POS-C011170,CCc1nc(C)cn1S(=O)(=O)c1ccc(NC(C)=O)cc1,val,8,1,1,69210 +pos,POS-C011176,CCc1nc(CC(=O)N2CCC(c3ccccn3)CC2)cs1,val,8,1,1,184072 +pos,POS-C011182,CCc1nc(CNC(=O)NC2CCOC23CCCCC3)co1,val,8,1,1,464869 +pos,POS-C011183,CCc1nc(CNC(=O)c2cc(F)cc(Br)c2C)co1,val,5,1,1,60019 +pos,POS-C011191,CCc1nc(N2CC3CN(c4ncc(F)cn4)CC3C2)[nH]c(=O)c1F,val,8,1,1,133946 +pos,POS-C011201,CCc1nc2c(=O)n(CC(=O)N3CCCCC3)nc(C)c2s1,val,13,1,2,106379 +pos,POS-C011202,CCc1nc2c(=O)n(CC(=O)N3CCN(c4ccccc4)CC3)nc(C)c2s1,val,5,1,1,290635 +pos,POS-C011204,CCc1nc2c(C)nc(C)cc2n1-c1ccc(CCNC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1,val,8,1,1,386932 +pos,POS-C011205,CCc1nc2c(NC(=O)CCc3ccc(OC)cc3)cccn2n1,val,8,1,1,218696 +pos,POS-C011206,CCc1nc2c(NC(=O)NCCc3ccccc3)cccn2n1,val,8,1,1,176971 +pos,POS-C011207,CCc1nc2c(NC(=O)NCc3ccc(F)cc3)cccn2n1,val,8,1,1,126754 +pos,POS-C011233,CCc1nc2ccccc2c(C(=O)Nc2ccc(F)cc2)c1C,val,5,1,1,243413 +pos,POS-C011236,CCc1nc2ccccc2n1CC(=O)O,val,8,1,1,13036 +pos,POS-C011240,CCc1nc2sc(C(C)C)nn2c1S(=O)(=O)NCc1cccs1,val,8,1,1,72305 +pos,POS-C011241,CCc1nc2sc(C(c3ccc(F)c(F)c3)N3CCN(c4ccc(F)cc4)CC3)c(O)n2n1,val,8,1,1,350687 +pos,POS-C011260,CCc1ncnc(N(C)CC2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)c1F,val,8,1,1,479810 +pos,POS-C011263,CCc1ncnc(N2CC(Cn3cc(Br)cn3)C2)c1F,val,8,1,1,42707 +pos,POS-C011270,CCc1ncnc(N2CCC(CNc3ccccn3)C2)c1F,val,8,1,1,142001 +pos,POS-C011275,CCc1ncnc(N2CCC(c3ccc4cccnc4n3)CC2)c1F,val,8,1,1,252004 +pos,POS-C011278,CCc1ncnc(N2CCCC(COc3cc(C#N)ccn3)C2)c1F,val,8,1,1,530147 +pos,POS-C011285,CCc1ncnc(N2CCN(C(CO)c3ccc(Cl)cc3)CC2)c1F,val,8,1,1,223309 +pos,POS-C011294,CCc1ncnc(Nc2cc(OC)c(OC)c(OC)c2)c1F,val,16,1,2,98808 +pos,POS-C011300,CCc1ncnc(OC2CCN(C(=O)c3cccnc3C)C2)c1F,val,5,1,1,174962 +pos,POS-C011305,CCc1ncsc1C(=O)O,val,7,1,1,430243 +pos,POS-C011312,CCc1nn(C)c2n[nH]c(NC(=O)C3CCc4cccc(O)c43)c12,val,5,1,1,177194 +pos,POS-C011320,CCc1nn(C)cc1CNc1ccc(Cl)c(C(=O)O)c1,val,5,1,1,65257 +pos,POS-C011322,CCc1nn(C)cc1NC(=O)Cn1c(-c2ccc(F)cc2)c(C)sc1=O,val,8,1,1,213287 +pos,POS-C011325,CCc1nn(C)cc1NC(=O)NCC1(O)CCCCC1,val,8,1,1,79303 +pos,POS-C011327,CCc1nn(C)cc1NC(=O)Nc1ccc2c(c1)OC(C)(C)O2,val,8,1,1,143621 +pos,POS-C011340,CCc1nn2c(CNS(=O)(=O)c3ccc4c(c3)CCC4)c(-c3ccccc3)nc2s1,val,8,1,1,334499 +pos,POS-C011341,CCc1nn2c(NCCOCCO)cc(C)nc2c1-c1ccccc1,val,6,1,1,265343 +pos,POS-C011343,CCc1nn2c(nnc3c(=O)n(CCc4c[nH]c5ccccc45)ccc32)c1-c1ccc(F)cc1,val,5,1,1,383454 +pos,POS-C011352,CCc1nnc(C2CCN(C(=O)c3ccc(Cl)s3)CC2)s1,val,5,1,1,65381 +pos,POS-C011353,CCc1nnc(C2CCN(C(=O)c3ccccc3OC)CC2)s1,val,8,1,1,525499 +pos,POS-C011356,CCc1nnc(C2CCN(c3ncnc4ccsc34)CC2)s1,val,6,1,1,458521 +pos,POS-C011363,CCc1nnc(NC(=O)COc2ccc(C)cc2-n2nc3ccccc3n2)s1,val,8,1,1,247568 +pos,POS-C011366,CCc1nnc(NC(=O)N(C)C(C)c2cccs2)s1,val,5,1,1,450504 +pos,POS-C011375,CCc1nnc(SCC(=O)Nc2cc(Cl)cc(Cl)c2)n1N,val,13,1,1,24939 +pos,POS-C011377,CCc1nnc([C@H]2C[C@@H](O)CN2C(=O)C(C)N2CCc3ccccc32)o1,val,8,1,1,535769 +pos,POS-C011378,CCc1nnc([C@H]2C[C@@H](O)CN2C(=O)C2=NN(c3cccc(C)c3)C(=O)CC2)o1,val,8,1,1,290779 +pos,POS-C011380,CCc1nnc([C@H]2C[C@@H](O)CN2C(=O)C2COc3ccc(Cl)cc3C2)o1,val,5,1,1,530003 +pos,POS-C011384,CCc1nnc([C@H]2C[C@@H](O)CN2C(=O)c2cc(F)cc(Br)c2)o1,val,5,1,1,89030 +pos,POS-C011393,CCc1nnc2ccc(-c3noc(Cc4cccc(Cl)c4)n3)cn12,val,6,1,1,158966 +pos,POS-C011403,CCc1noc(C(C)N2CCN(c3cccc4[nH]c(=O)[nH]c34)CC2)n1,val,8,1,1,189056 +pos,POS-C011408,CCc1noc(CN(C)C(=O)c2nc(C)c(C)c(N3CC[C@@H](N(C)C)C3)n2)n1,val,8,1,1,272153 +pos,POS-C011409,CCc1noc(COCC(=O)N2CCOC3(CCCCCC3)C2)n1,val,8,1,1,196568 +pos,POS-C011429,CCc1occc1C(=O)N(C)CC1(O)CCOCC1,val,5,1,1,77586 +pos,POS-C011453,CCn1c(=O)[nH]c2cc(C(=O)N3CCC(C(=O)Nc4ccc5c(c4)OCO5)CC3)ccc2c1=O,val,5,1,1,365815 +pos,POS-C011457,CCn1c(=O)c(-c2ccc(-c3cncc(C)n3)cc2Cl)cc2cnc(NCCC3CCN(C)CC3)nc21,val,7,1,1,399179 +pos,POS-C011465,CCn1c(=O)c(N2CCN(C(=O)COc3ccc(Cl)cc3C)CC2)nc2ccncc21,val,8,1,1,337140 +pos,POS-C011466,CCn1c(=O)c(NCCNC(=O)C(C)C)nc2ccccc21,val,8,1,1,148944 +pos,POS-C011485,CCn1c(C(=O)O)c[nH]c1=O,val,5,1,1,430786 +pos,POS-C011486,CCn1c(C)c(-c2nc(C3CC3)no2)c(S(=O)(=O)NCC(C)C)c1C,val,13,1,1,526784 +pos,POS-C011496,CCn1c(C2CCN(C(=O)CCCc3ccccc3)C2)nc2cccnc21,val,8,1,1,545947 +pos,POS-C011500,CCn1c(C2CCN(S(=O)(=O)c3cccc4nsnc34)C2)nc2cccnc21,val,6,1,1,212038 +pos,POS-C011501,CCn1c(C2CCN(c3ncnc4ccsc34)CC2)n[nH]c1=O,val,6,1,1,101396 +pos,POS-C011507,CCn1c(CCNC(=O)c2ccc3c(c2)OCO3)nc2cccnc21,val,8,1,1,529430 +pos,POS-C011508,CCn1c(CCNC(=O)c2ccc3ccccc3n2)nc2cccnc21,val,8,1,1,280589 +pos,POS-C011510,CCn1c(CN(C)C2CCCN(c3ccccc3)C2)nc2cc(C(=O)O)ccc21,val,8,1,1,357845 +pos,POS-C011514,CCn1c(CNC(=O)C2CCC2)nc2c1CN(S(=O)(=O)c1ccc(Cl)cc1)CC2,val,8,1,1,294425 +pos,POS-C011522,CCn1c(CSc2nccc(C)n2)nc2cc(NC(=O)COc3cccc(C)c3)ccc21,val,5,1,1,366602 +pos,POS-C011524,CCn1c(Cc2ccccc2C)nnc1N1CCCC(C)(OC)C1,val,8,1,1,271409 +pos,POS-C011529,CCn1c(NC(=O)C2Cc3ccccc3C2)nc2cccnc21,val,8,1,1,211337 +pos,POS-C011545,CCn1c(SCC(=O)Nc2nccs2)nnc1-c1ccco1,val,8,1,1,40656 +pos,POS-C011553,CCn1c(SCc2ccccc2C#N)nnc1-c1ccc(N)cc1,val,8,1,1,208108 +pos,POS-C011571,CCn1c2ccccc2n2c(SCc3nc4ccccc4[nH]3)nnc12,val,8,1,1,205174 +pos,POS-C011572,CCn1c2ccccc2n2cc(-c3ccc(Br)cc3)nc12,val,6,1,1,158422 +pos,POS-C011581,CCn1cc(-c2ccc(OC)cc2)cc1C(=O)NC(C)c1cccnc1,val,8,1,1,487507 +pos,POS-C011582,CCn1cc(-c2ccc3c(c2)CCN3C(=O)Cc2cccc(OC(F)(F)F)c2)c2c(N)ncnc21,val,7,1,1,374299 +pos,POS-C011587,CCn1cc(-c2nc(-c3ccncc3)no2)c(=O)c2ccccc21,val,8,1,1,200629 +pos,POS-C011593,CCn1cc(/C=N/NC(=O)COc2cccc(C)c2C)c(C)n1,val,8,1,1,187950 +pos,POS-C011595,CCn1cc(/C=N/NC(=O)c2ccc3c(c2)OCO3)c(C)n1,val,8,1,1,457578 +pos,POS-C011601,CCn1cc(C#N)c(=O)c2cc(F)c(N3CCOCC3)cc21,val,11,1,1,126471 +pos,POS-C011617,CCn1cc(C(=O)Nc2nnc(C)n2C2CC2)c(C(F)(F)F)n1,val,16,1,1,43250 +pos,POS-C011619,CCn1cc(C(=O)Nc2sc(C)c(C)c2C(=O)OC)cn1,val,5,1,1,69233 +pos,POS-C011627,CCn1cc(C(=O)O)c(=O)c2cc3c(cc21)OCO3,val,6,1,1,37576 +pos,POS-C011629,CCn1cc(C(=O)O)c(=O)c2ccc(C)nc21,val,18,1,1,24432 +pos,POS-C011641,CCn1cc(C2CCN(C(=O)c3ccc4[nH]c(=O)n(C)c4c3)CC2)cn1,val,7,1,1,535198 +pos,POS-C011645,CCn1cc(CC(=O)O)cn1,val,8,1,1,557773 +pos,POS-C011666,CCn1cc(NC(=O)N2CCN(c3ccc(C#N)cn3)CC2)cn1,val,8,1,1,518797 +pos,POS-C011669,CCn1cc(NC(=O)NCc2ccc3c(c2)OCO3)c2ccccc21,val,5,1,1,533713 +pos,POS-C011677,CCn1cc(S(=O)(=O)N2CC(Cn3cc(Br)cn3)C2)nc1C,val,5,1,1,48293 +pos,POS-C011678,CCn1cc(S(=O)(=O)N2CC3CN(c4ccc(-c5ccccc5)nn4)CC3C2)nc1C,val,5,1,1,341394 +pos,POS-C011683,CCn1cc(S(=O)(=O)N2CCCN(C(=O)C(C)C)CC2)nc1C,val,8,1,1,114896 +pos,POS-C011690,CCn1cc2c(n1)C(O)CC1(CCNCC1)O2,val,5,1,1,32010 +pos,POS-C011692,CCn1cc2c3c(cccc31)CN(C(=O)NCc1ccccc1)CC2,val,8,1,1,315565 +pos,POS-C011694,CCn1ccc(C(=O)N(C)Cc2cccnc2Oc2ccccc2)n1,val,5,1,1,254035 +pos,POS-C011699,CCn1ccc(C(=O)Nc2nc3c(C)cc(Cl)cc3s2)n1,val,5,1,1,59105 +pos,POS-C011700,CCn1ccc(C(=O)O)n1,val,5,1,1,430448 +pos,POS-C011714,CCn1cccc1-c1noc(CNC(=O)c2ccc(CN3CCCCC3)cc2)n1,val,8,1,1,342374 +pos,POS-C011724,CCn1ccnc1CNc1ncc(-c2ccc(OC)cc2)n1C,val,8,1,1,184217 +pos,POS-C011740,CCn1cnc(S(=O)(=O)N2CCC(C(=O)Nc3cccc4c3CCCC4)CC2)c1,val,5,1,1,324358 +pos,POS-C011758,CCn1cnc2c(Nc3ccc(S(C)(=O)=O)cc3)ncnc21,val,7,1,1,64530 +pos,POS-C011761,CCn1cnc2c1CCN(C(C)C(=O)Nc1ccc(C(N)=O)cc1)C2,val,8,1,1,229286 +pos,POS-C011762,CCn1cnc2c1CN(S(=O)(=O)c1ccc(C#N)cc1)CC2,val,8,1,1,94257 +pos,POS-C011771,CCn1cnnc1C1CCCCN1C(=O)Cc1c[nH]c2ccccc12,val,5,1,1,262880 +pos,POS-C011774,CCn1cnnc1C1CCCCN1S(=O)(=O)c1cccc(C#N)c1,val,8,1,1,140207 +pos,POS-C011786,CCn1cnnc1NC(=O)c1ccc(C(C)(C)CC)cc1,val,7,1,1,148784 +pos,POS-C011787,CCn1nc(C(=O)N2CCC(C)(c3ccc(Br)cc3)CC2)ccc1=O,val,5,1,1,257884 +pos,POS-C011788,CCn1nc(C(=O)N2CCOc3ccccc3C2)c2c1[C@H](C)O[C@H](C)C2,val,8,1,1,484322 +pos,POS-C011798,CCn1nc(C(C)C)cc1C(=O)N1CCOc2cc(O)ccc2C1,val,8,1,1,228205 +pos,POS-C011802,CCn1nc(C)c(/C=N/NC(=O)c2cccc(OC)c2)c1C,val,8,1,1,519548 +pos,POS-C011805,CCn1nc(C)c(C(=O)N2CCC3(CCCN3C)CC2)n1,val,8,1,1,515206 +pos,POS-C011812,CCn1nc(C)c(CC(=O)O)c1C,val,8,1,1,442489 +pos,POS-C011815,CCn1nc(C)c(CNC[C@H]2CC[C@@H](c3nc(C4CC4)n[nH]3)O2)n1,val,8,1,1,153914 +pos,POS-C011817,CCn1nc(C)c(NC(=O)N2CCCN(S(C)(=O)=O)CC2)c1C,val,8,1,1,511734 +pos,POS-C011822,CCn1nc(C)c(S(=O)(=O)N(C)C2CN(c3ccc(-c4ccc(F)cc4)nn3)C2)c1C,val,8,1,1,319745 +pos,POS-C011831,CCn1nc(C)cc1-c1nn2c(Cc3ccccc3C)nnc2s1,val,8,1,1,173495 +pos,POS-C011833,CCn1nc(C)cc1C(=O)N1CCC2(CC1)CC2C(=O)O,val,5,1,1,108602 +pos,POS-C011838,CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OCCCN3CCOCC3)c21,val,4,1,1,420642 +pos,POS-C011854,CCn1nc2c(c1C(=O)NCc1nnc3ccc(C)cn13)C[C@H](C)O[C@@H]2C,val,8,1,1,266025 +pos,POS-C011855,CCn1nc2c(cc1=O)CN(C(=O)NC(C)c1c(F)cncc1F)CC2,val,8,1,1,523893 +pos,POS-C011860,CCn1ncc(/C=N/NC(=O)c2cccc(Br)c2)c1C,val,8,1,1,62732 +pos,POS-C011862,CCn1ncc(Br)c1C(=O)NCc1ccccn1,val,8,1,1,24789 +pos,POS-C011867,CCn1ncc(C(=O)O)c1C1CC1,val,8,1,1,441040 +pos,POS-C011878,CCn1nccc1-c1cccc(-c2noc(-c3cnccn3)n2)c1,val,5,1,1,160330 +pos,POS-C011879,CCn1nccc1-c1cccc(-c2noc(C3CCCCC3)n2)c1,val,8,1,1,259788 +pos,POS-C011883,CCn1nccc1C(=O)N1CCN(c2nc3ccccc3s2)CC1,val,5,1,1,177689 +pos,POS-C011888,CCn1nccc1C(=O)Nc1ccc(Br)c(C)c1,val,5,1,1,40899 +pos,POS-C011894,CCn1nccc1CN1CCC(c2noc3cc(F)ccc23)CC1,val,8,1,1,530327 +pos,POS-C011898,CCn1ncn2cc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2c1=O,val,5,1,1,509271 +pos,POS-C011900,CCn1ncnc1CNc1ccc(Cl)cc1C(=O)N1CCCC1,val,8,1,1,141461 +pos,POS-C011903,CCn1nnc(NC(=O)COc2cc(C)c(Cl)c(C)c2)n1,val,5,1,1,44929 +pos,POS-C011905,CCn1nnc(NC(=O)COc2ccc(Cl)cc2Cl)n1,val,8,1,1,11178 +pos,POS-C011913,CCn1nnc2c(N3CCN(C(=O)COc4ccc5ccccc5c4)CC3)ncnc21,val,8,1,1,336792 +pos,POS-C011917,CCn1nnc2c(N3CCN(CC(=O)Nc4ccc(F)c(Cl)c4)CC3)ncnc21,val,8,1,1,216027 +pos,POS-C011922,CCn1nnc2c(SCC(=O)NCCc3ccccc3)ncnc21,val,5,1,1,518483 +pos,POS-C011923,CCn1nnc2c(SCC(=O)c3ccc(OC)cc3)ncnc21,val,5,1,1,91315 +pos,POS-C011925,CCn1nnc2ccc(-c3noc(Cc4ccccc4C)n3)cc21,val,5,1,1,528866 +pos,POS-C011941,CN(C(=O)C1C2C3C=CC(C4C(=O)N(Cc5ccccc5)C(=O)C34)C12)C1CC(c2ccccc2)C1,val,8,1,1,498042 +pos,POS-C011949,CN(C(=O)C1COc2ccccc2O1)C1CN(c2ccccn2)C1,val,8,1,1,213744 +pos,POS-C011952,CN(C(=O)CC1CC1)c1ccc(N2CCOCC2)nc1,val,8,1,1,108230 +pos,POS-C011953,CN(C(=O)CC1Sc2ccccc2NC1=O)c1ccc(Cl)cc1,val,5,1,1,161169 +pos,POS-C011960,CN(C(=O)CN1CCCC1=O)C1CCOc2ccc(Br)cc21,val,5,1,1,518563 +pos,POS-C011966,CN(C(=O)CSC1CCCC1)C1CN(c2ccccn2)C1,val,16,1,1,151177 +pos,POS-C011970,CN(C(=O)Cc1ccc(F)cc1F)C1CN(c2nccnc2C#N)C1,val,5,1,1,161664 +pos,POS-C011971,CN(C(=O)Cc1ccc([N+](=O)[O-])cc1)C1CN2CCC1CC2,val,8,1,1,145426 +pos,POS-C011974,CN(C(=O)Cc1coc2ccc3ccccc3c12)c1ccccc1,val,8,1,1,304498 +pos,POS-C011978,CN(C(=O)N1CCC(Cc2cccnc2)CC1)C1CCCC1,val,8,1,1,531935 +pos,POS-C011986,CN(C(=O)NCc1cc(Cl)c2c(c1)OCCO2)C1CCCC1,val,5,1,1,144786 +pos,POS-C011993,CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](Cc1ccccc1)C(=O)O,val,5,1,1,494848 +pos,POS-C011996,CN(C(=O)Oc1ccnc2cc(Cl)ccc12)c1ccccc1,val,13,1,2,157297 +pos,POS-C012001,CN(C(=O)c1c(F)cccc1F)C1CN(c2ccccn2)C1,val,8,1,1,122898 +pos,POS-C012004,CN(C(=O)c1cc(-c2ccccc2)nn1C)C1CN(c2ccccn2)C1,val,8,1,1,285302 +pos,POS-C012005,CN(C(=O)c1cc(-c2cccs2)n(C2CCS(=O)(=O)C2)n1)C1CCS(=O)(=O)C1,val,5,1,1,184036 +pos,POS-C012012,CN(C(=O)c1ccc(-c2nn[nH]n2)cn1)C1CCC1,val,5,1,1,27143 +pos,POS-C012022,CN(C(=O)c1ccc(OCC2CCOCC2)nc1)c1ccccc1,val,7,1,1,259151 +pos,POS-C012029,CN(C(=O)c1ccccc1-c1ccccc1C(=O)O)c1ccccc1,val,5,1,1,304633 +pos,POS-C012031,CN(C(=O)c1ccccn1)C1CN(c2ccc3nncn3n2)C1,val,8,1,1,91378 +pos,POS-C012034,CN(C(=O)c1ccn(C)n1)C1CN(c2ccc3nnc(-c4cccc(F)c4)n3n2)C1,val,5,1,1,482080 +pos,POS-C012039,CN(C(=O)c1cncc(Br)c1)C1CN(c2cc3c(nn2)CCC3)C1,val,5,1,1,169881 +pos,POS-C012044,CN(C(=O)c1sc2ccccc2c1Cl)C1CCCCC1,val,5,1,1,133683 +pos,POS-C012046,CN(C(=S)NC(=O)c1ccc(Br)o1)c1ccccc1,val,5,1,1,36348 +pos,POS-C012048,CN(C(=S)NC(=O)c1ccc(Cl)cc1Cl)C1CCCCC1,val,5,1,1,98152 +pos,POS-C012055,CN(C)C(=O)/C(C#N)=C/c1ccc(-c2nc3cnc4[nH]ccc4c3n2C2CCCCC2)o1,val,5,1,1,493737 +pos,POS-C012070,CN(C)C(=O)CCNC(=O)N1CCCC1c1cccc(F)c1,val,8,1,1,147984 +pos,POS-C012082,CN(C)C(=O)Cn1cc(-c2ccc(-c3cncc4ccccc34)cc2)cn1,val,7,1,1,331830 +pos,POS-C012085,CN(C)C(=O)Cn1ccc(NC(=O)N2CCC3(CCOCC3)CC2)n1,val,8,1,1,196695 +pos,POS-C012097,CN(C)C(=O)N1CCC(CNC(=O)c2cc3ccccc3[nH]2)CC1,val,5,1,1,476554 +pos,POS-C012101,CN(C)C(=O)N1CCN(C(=O)Cc2[nH]nc3ccccc23)C(C)(C)C1,val,8,1,1,233801 +pos,POS-C012103,CN(C)C(=O)N1CCN(S(=O)(=O)c2ccc3oc4ccccc4c3c2)CC1,val,5,1,1,256524 +pos,POS-C012128,CN(C)C(=O)c1ccc(C(=O)N2CCC(c3nc(N)n(C)n3)CC2)cc1,val,8,1,1,232443 +pos,POS-C012158,CN(C)C(C(=O)O)c1cscn1,val,8,1,1,501078 +pos,POS-C012163,CN(C)C(CNC(=O)Cc1ccc(Cl)cc1)c1ccc(F)cc1,val,8,1,1,474166 +pos,POS-C012181,CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(Cl)c(Br)c3)ncnc2cn1,val,5,1,1,244605 +pos,POS-C012196,CN(C)C1CN(C(=O)Nc2cccc(N3CCOCC3)c2)C1,val,5,1,1,152781 +pos,POS-C012200,CN(C)CC(=O)N1CCN(C(=O)c2csc(C(F)(F)F)n2)CC1,val,6,1,1,452072 +pos,POS-C012205,CN(C)CC(c1ccc(O)cc1)C1(O)CCCCC1,val,16,1,1,153932 +pos,POS-C012219,CN(C)CCC(=O)c1ccc(Cl)c(Cl)c1,val,7,1,1,14003 +pos,POS-C012220,CN(C)CCC(c1ccc(Br)cc1)c1ccccn1,val,13,1,1,136460 +pos,POS-C012242,CN(C)CCCN1c2ccccc2Sc2ccccc21,val,8,1,1,180653 +pos,POS-C012258,CN(C)CCC[C@@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21,val,16,1,1,284379 +pos,POS-C012267,CN(C)CCN(C(=O)CCc1ccccc1)c1nc2c(Cl)cccc2s1,val,8,1,1,483031 +pos,POS-C012304,CN(C)CCOc1cccc2c1Sc1ccccc1CC2O,val,8,1,1,222674 +pos,POS-C012314,CN(C)CCn1c2c(c(SCC(=O)NCc3ccccc3)nc1=O)CCC2,val,8,1,1,296868 +pos,POS-C012316,CN(C)CCn1cc(C(=O)N2CCC3(CC2)OCc2ccccc23)c2ccc(Cl)cc21,val,8,1,1,550495 +pos,POS-C012323,CN(C)Cc1c[nH]c2cc(C(=O)O)ccc12,val,5,1,1,449837 +pos,POS-C012327,CN(C)Cc1ccc(-c2nc3cccc4c3n2CCNC4=O)cc1,val,5,1,1,253605 +pos,POS-C012330,CN(C)Cc1cccc(N=C(c2ccccc2)c2c(O)[nH]c3cc(C(N)=O)ccc23)c1,val,8,1,1,375916 +pos,POS-C012335,CN(C)Cc1sc2c(c1NC(=O)c1ccccc1)CCCC2,val,8,1,1,224964 +pos,POS-C012342,CN(C)S(=O)(=O)N(C)C1CN(c2ccc(-c3ccccc3)nn2)C1,val,8,1,1,520256 +pos,POS-C012351,CN(C)S(=O)(=O)c1c[nH]c(C(=O)N2CCNC(=O)C2c2ccc(C(F)(F)F)cc2)c1,val,5,1,1,213008 +pos,POS-C012366,CN(C)S(=O)(=O)c1ccc(NC(=O)c2ccc(OCCc3ccccc3)cc2)cc1,val,8,1,1,353590 +pos,POS-C012379,CN(C)[C@@H]1CCCC[C@H]1NC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1,val,8,1,1,182598 +pos,POS-C012387,CN(C)c1cc(-c2nc(-c3cnc4cnccn34)no2)ccn1,val,5,1,1,86345 +pos,POS-C012389,CN(C)c1cc(C(=O)O)nnc1C1CC1,val,8,1,1,3226 +pos,POS-C012392,CN(C)c1cc(N(C2CC2)C2CCN(C(=O)C(C)(C)C)CC2)ncn1,val,8,1,1,272711 +pos,POS-C012395,CN(C)c1cc(N2CCN(c3ncnc4c3cnn4C)CC2)ncn1,val,8,1,1,147061 +pos,POS-C012398,CN(C)c1cc(NC(=O)CNC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O,val,10,1,1,553558 +pos,POS-C012399,CN(C)c1cc(NC2CCN(c3cc(C#N)ccn3)CC2)ncn1,val,16,1,2,185011 +pos,POS-C012405,CN(C)c1ccc(/C=C2/C(=O)Nc3ccccc32)c2ccccc12,val,5,1,1,305321 +pos,POS-C012406,CN(C)c1ccc(/C=N/N2C(=O)C3C4C=CC(CC4)C3C2=O)cc1,val,8,1,1,255847 +pos,POS-C012425,CN(C)c1ccc(C(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)cc1,val,5,1,1,495299 +pos,POS-C012437,CN(C)c1ccc(CNC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)cn1,val,8,1,1,231937 +pos,POS-C012449,CN(C)c1ccc(NC(=O)CSc2nc(C(C)(C)C)cs2)cc1,val,8,1,1,190817 +pos,POS-C012456,CN(C)c1ccc(S(=O)(=O)N2CCCC2C2CCC2)cn1,val,8,1,1,514984 +pos,POS-C012465,CN(C)c1cccc(C(=O)N2CC(N3CCNC(=O)C3)C2)c1,val,8,1,1,149102 +pos,POS-C012476,CN(C)c1cccc(C(=O)NCC2CCN(c3ccccn3)CC2)c1,val,8,1,1,540217 +pos,POS-C012480,CN(C)c1cccc(C(=O)NCc2cn(-c3ccsc3)nn2)c1,val,5,1,1,132222 +pos,POS-C012481,CN(C)c1cccc(C(=O)NCc2cncc(-c3cccs3)c2)c1,val,8,1,1,249934 +pos,POS-C012485,CN(C)c1cccc(CCc2nc(C3CC(=O)N(c4ccccc4)C3)no2)c1,val,8,1,1,338019 +pos,POS-C012486,CN(C)c1cccc(CNC(=O)C2CCCN(C(=O)C(C)(C)C)C2)n1,val,8,1,1,481117 +pos,POS-C012497,CN(C)c1ccnc(CNC(=O)CNC(=O)c2ccccc2)n1,val,8,1,1,140117 +pos,POS-C012498,CN(C)c1ccnc(CNC(=O)c2c(F)cccc2Cl)n1,val,8,1,1,60400 +pos,POS-C012507,CN(C)c1cnc(C(=O)O)cn1,val,8,1,1,434312 +pos,POS-C012513,CN(C)c1n[nH]c(NC(=O)c2ccc(Cl)c(N3CCNC3=O)c2)n1,val,5,1,1,65489 +pos,POS-C012514,CN(C)c1nc(-c2ccccc2)c(C(=O)N2CCCC2)s1,val,8,1,1,139681 +pos,POS-C012523,CN(C)c1nc(N)nc(COc2ccc3oc4ccccc4c3c2)n1,val,5,1,1,207913 +pos,POS-C012524,CN(C)c1nc(N)nc(CSc2nnc(CCc3ccccc3O)n2-c2ccccc2)n1,val,5,1,1,338641 +pos,POS-C012527,CN(C)c1nc(N2CCOCC2)ncc1NC(=O)Nc1ccccc1,val,8,1,1,189138 +pos,POS-C012529,CN(C)c1nc(OCCNC(=O)COc2ccccc2Cl)nc(N(C)C)n1,val,8,1,1,189497 +pos,POS-C012543,CN(C)c1ncc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)cn1,val,8,1,1,40016 +pos,POS-C012547,CN(C)c1nccc2c1CN(C(=O)[C@]13CCC[C@H]1NCC3)CC2,val,8,1,1,531656 +pos,POS-C012550,CN(C)c1ncccc1CNC(=O)c1ncnc2c1CCCC2,val,16,1,2,184333 +pos,POS-C012555,CN(C)c1ncn(-c2cccc(NC(=O)N3CCC(C4CCOCC4)C3)c2)n1,val,8,1,1,299598 +pos,POS-C012559,CN(C)c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](N)[C@H]1O,val,5,1,1,31860 +pos,POS-C012565,CN(C/C=C/C#CC(C)(C)C)Cc1cccc2ccccc12,val,32,1,1,319753 +pos,POS-C012569,CN(C1=NS(=O)(=O)c2ccccc21)c1ccccc1C(=O)O,val,8,1,1,84158 +pos,POS-C012571,CN(C1CCCCC1)S(=O)(=O)Nc1cccc(CCC(=O)O)c1,val,5,1,1,464524 +pos,POS-C012576,CN(C1CCCN(c2ncnc3cnccc23)C1)S(C)(=O)=O,val,8,1,1,74080 +pos,POS-C012598,CN(C1CCN(c2ncnc3ncccc23)C1)S(C)(=O)=O,val,8,1,1,47512 +pos,POS-C012600,CN(C1CCc2c(c3ccccc3n2CC(=O)O)C1)S(=O)(=O)c1ccc(F)cc1,val,5,1,1,486729 +pos,POS-C012614,CN(CC(=O)N1CCCC(C(=O)O)C1)C(=O)C1CC1c1cnn(C)c1,val,5,1,1,193391 +pos,POS-C012632,CN(CC(=O)O)C(N)=NP(=O)(O)O,val,5,1,1,424562 +pos,POS-C012639,CN(CC(=O)O)c1nc2ccccc2s1,val,8,1,1,499 +pos,POS-C012662,CN(CC1CCCCC1)C(=O)Cn1cc(C2CCC2)cn1,val,8,1,1,196352 +pos,POS-C012664,CN(CC1CCCCC1O)c1ccc2nnc(-c3ccccc3)n2n1,val,5,1,1,262780 +pos,POS-C012665,CN(CC1CCCO1)C(=O)C1CCN(C(=O)c2ccoc2)CC1,val,8,1,1,192896 +pos,POS-C012670,CN(CC1CCN(C(=O)OC(C)(C)C)CC1)c1cc(C(F)(F)F)ccn1,val,5,1,1,531633 +pos,POS-C012679,CN(CC1CN(c2ccc3nccn3n2)C1)S(=O)(=O)C1CC1,val,8,1,1,74152 +pos,POS-C012681,CN(CC1CN(c2cnc3ccccc3n2)C1)S(=O)(=O)C1CC1,val,8,1,1,143432 +pos,POS-C012703,CN(CC1Cc2ccccc2CO1)C(=O)c1ccc2c(c1)OCO2,val,8,1,1,250929 +pos,POS-C012715,CN(CCCNC(=O)c1ccc2c(c1)NC(=O)C1CCCCN21)C1CCCCC1,val,7,1,1,360799 +pos,POS-C012724,CN(CCN1CCCC1=O)C(=O)CC1CC(=O)Nc2ccccc21,val,8,1,1,228173 +pos,POS-C012731,CN(CCNc1ccc2ncc(-c3ccc(C(N)=O)cc3)n2n1)C(=O)OC(C)(C)C,val,8,1,1,322341 +pos,POS-C012734,CN(CCO)CCSSCCN(C)CCO,val,5,1,1,6164 +pos,POS-C012751,CN(CCn1cccn1)C(=O)c1cccc2[nH]c(C(F)F)nc12,val,8,1,1,89706 +pos,POS-C012755,CN(Cc1c2c(nn1C)CCCC2)C1CN(c2ccc(-c3ccc(F)cc3)nn2)C1,val,5,1,1,492785 +pos,POS-C012768,CN(Cc1ccc(O)cc1)C(=O)CC(NC(=O)c1ccccc1)c1ccccc1,val,8,1,1,365313 +pos,POS-C012774,CN(Cc1cccc(C#N)c1)C(=O)c1cc(C(C)(C)C)n2ncnc2n1,val,8,1,1,254389 +pos,POS-C012779,CN(Cc1cccc2ccccc12)C(=O)c1ncn(-c2ccc(OC(F)F)cc2)n1,val,8,1,1,544475 +pos,POS-C012780,CN(Cc1ccccc1)C(=O)C1CCN(S(C)(=O)=O)CC1,val,8,1,1,110437 +pos,POS-C012810,CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1,val,29,1,1,288254 +pos,POS-C012829,CN(c1cc(-c2nc(C3(N)CCC3)no2)ccn1)C1CCCC1,val,8,1,1,190897 +pos,POS-C012834,CN(c1ccc(C(=O)NC2CCCCCC2)cc1)S(C)(=O)=O,val,8,1,1,464463 +pos,POS-C012836,CN(c1ccc(C(F)(F)F)cc1)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccccn3)cs2)cc1,val,8,1,1,347839 +pos,POS-C012837,CN(c1ccc(C(F)(F)F)cn1)C1CN(c2ccccn2)C1,val,8,1,1,89809 +pos,POS-C012844,CN(c1ccccc1)C1CCN(C(=O)c2ccnn2-c2ccccc2)CC1,val,16,1,1,490395 +pos,POS-C012857,CN(c1ccncn1)C1CCN(CCc2ccc3c(c2)CCO3)CC1,val,8,1,1,540296 +pos,POS-C012859,CN(c1cnccn1)S(=O)(=O)c1cnn(C2CCC2)c1,val,8,1,1,450186 +pos,POS-C012870,CN(c1ncc(Cl)cn1)C1CCN(C(=O)COc2cccc3c2OC(C)(C)C3)CC1,val,8,1,1,341823 +pos,POS-C012871,CN(c1ncc(Cl)cn1)C1CCN(C(=O)Cc2cccnc2)CC1,val,5,1,1,178731 +pos,POS-C012880,CN(c1ncc(Cl)cn1)C1CCN(Cc2nnc3n2CCC3)CC1,val,8,1,1,147835 +pos,POS-C012882,CN(c1ncc(Cl)cn1)C1CCN(c2ccc3nncn3n2)CC1,val,5,1,1,95434 +pos,POS-C012885,CN(c1ncc(Cl)cn1)C1CCN(c2nccn(C)c2=O)CC1,val,5,1,1,514142 +pos,POS-C012893,CN(c1ncccc1C(F)(F)F)C1CCCN(CCn2cccn2)C1,val,8,1,1,186150 +pos,POS-C012895,CN(c1ncccc1CNc1nc(Nc2ccc3c(c2)CC(=O)N3)ncc1C(F)(F)F)S(C)(=O)=O,val,16,1,1,308072 +pos,POS-C012897,CN(c1ncnc2ccc(F)cc12)C1CN(c2cnccn2)C1,val,8,1,1,123758 +pos,POS-C012898,CN(c1ncnc2ccsc12)C1CN(c2nccnc2C#N)C1,val,16,1,2,512559 +pos,POS-C012900,CN(c1nnnn1Cc1ccc(CN2CCCC2=O)cc1)C1CC1,val,8,1,1,188926 +pos,POS-C012907,CN1C(=O)C(CC(=O)c2ccc(Br)cc2)c2ccccc21,val,5,1,1,158507 +pos,POS-C012915,CN1C(=O)C2CCCN2C(=O)/C1=C/c1ccc(O)cc1,val,5,1,1,513402 +pos,POS-C012921,CN1C(=O)CC(C(=O)O)C1c1ccc(F)cc1,val,8,1,1,23924 +pos,POS-C012926,CN1C(=O)CC(C(=O)O)c2ccccc21,val,8,1,1,12194 +pos,POS-C012939,CN1C(=O)CCc2cc(C(=O)O)ccc21,val,5,1,1,12103 +pos,POS-C012942,CN1C(=O)CCc2cc(NC(=O)NCC(O)c3ccccc3)ccc21,val,5,1,1,256366 +pos,POS-C012948,CN1C(=O)CN=C(c2ccc(Cl)cc2)c2cc(Cl)ccc21,val,5,1,1,460756 +pos,POS-C012949,CN1C(=O)COC(C(=O)N2Cc3ccccc3C2)C1c1ccccc1,val,8,1,1,538445 +pos,POS-C012958,CN1C(=O)Cc2cc(S(=O)(=O)CCC(=O)N3CCN(c4ccccn4)CC3)ccc21,val,8,1,1,318698 +pos,POS-C012967,CN1C(=O)NC2(CCN(C(=O)c3cc(C#N)cc(N(C)C)c3)CC2)C1=O,val,8,1,1,222321 +pos,POS-C012969,CN1C(=O)NC2(CCN(C(=O)c3ccc4ncsc4c3)CC2)C1=O,val,5,1,1,128432 +pos,POS-C012974,CN1C(=O)N[C@@H]2CN(CCc3ccc(F)c(F)c3)CC[C@@H]21,val,8,1,1,102158 +pos,POS-C012977,CN1C(=O)[C@@H](NC(=O)c2cc3ccccc3[nH]2)N=C(c2ccccc2)c2ccccc21,val,5,1,1,550107 +pos,POS-C012980,CN1C(=O)[C@@]23C[C@]4([C@]56C[C@@]78SS[C@@](CO)(C(=O)N7[C@H]5Nc5ccccc56)N(C)C8=O)c5ccccc5N[C@@H]4N2C(=O)[C@]1(CO)SS3,val,8,1,1,405547 +pos,POS-C012983,CN1C(=O)[C@]23CC4C(C)(C)[C@@]5(C[C@@]41CN2CC[C@@]3(C)O)C(=O)Nc1c5ccc2c1OC=CC(C)(C)O2,val,5,1,1,400108 +pos,POS-C012990,CN1C(=O)c2cccc(NC(=O)C3CCCN3S(=O)(=O)c3ccc(F)cc3)c2C1=O,val,5,1,1,277618 +pos,POS-C013006,CN1C(=O)c2cccnc2Sc2cc(NC(=O)c3c(F)cccc3Cl)ccc21,val,8,1,1,273684 +pos,POS-C013010,CN1C(C(=O)Nc2ccccn2)=C(O)c2sc(Cl)cc2S1(=O)=O,val,13,1,1,35864 +pos,POS-C013011,CN1C(C(=O)Nc2ccccn2)=C(O)c2sccc2S1(=O)=O,val,5,1,1,506775 +pos,POS-C013017,CN1C2CC(OC(=O)C(CO)c3ccccc3)CC1C(O)C2,val,16,1,1,191927 +pos,POS-C013029,CN1CC(C(=O)N2CCC(Oc3ccccn3)CC2)CC1=O,val,8,1,1,145583 +pos,POS-C013030,CN1CC(C(=O)N2CCCN(c3ccc(F)c(F)c3)CC2)c2ccccc2C1=O,val,4,1,1,335542 +pos,POS-C013053,CN1CC2(CC3CCC(C2)N3Cc2ccn(C)c(=O)c2)OCC1=O,val,5,1,1,233291 +pos,POS-C013061,CN1CC2CN(S(=O)(=O)C3CC3)CCN2C1=O,val,8,1,1,5554 +pos,POS-C013067,CN1CCC(=C2c3ccccc3CCn3c(C=O)cnc32)CC1,val,16,1,1,255546 +pos,POS-C013068,CN1CCC(=C2c3ccccc3Sc3ccccc32)CC1,val,16,1,1,251162 +pos,POS-C013090,CN1CCC(N(C)Cc2csc(Nc3ccccc3)n2)C1=O,val,8,1,1,519704 +pos,POS-C013092,CN1CCC(N2CC(n3c(C4CC4)nc4ccccc43)C2)CC1,val,8,1,1,268655 +pos,POS-C013097,CN1CCC(N2CCC(NC(=O)c3cn(C)cn3)CC2)C1=O,val,8,1,1,112913 +pos,POS-C013100,CN1CCC(N2CCC(c3c[nH]c4ncccc34)CC2)C1=O,val,8,1,1,187464 +pos,POS-C013102,CN1CCC(N2CCN(C(=O)c3ccnc(N4CCNC(c5ccccc5)C4)c3)CC2)CC1,val,5,1,1,389314 +pos,POS-C013108,CN1CCC(NS(=O)(=O)c2cccnc2C(F)(F)F)CC1,val,8,1,1,29067 +pos,POS-C013111,CN1CCC(Nc2ncc3ncnc(Nc4ccc(F)c(Cl)c4)c3n2)CC1,val,5,1,1,473448 +pos,POS-C013116,CN1CCC(OC(=O)c2ccccc2I)CC1,val,8,1,1,45345 +pos,POS-C013120,CN1CCC(c2c[nH]c3ccc(O)cc23)CC1,val,5,1,1,71461 +pos,POS-C013129,CN1CCC2(CC1)C1C(=O)NC(=O)C2C(=O)NC1=O,val,5,1,1,27866 +pos,POS-C013134,CN1CCC=C(C(=O)O)C1,val,4,1,1,431413 +pos,POS-C013137,CN1CCCC(C(=O)N2CCN(c3nc(-c4ccccc4)c(F)c(=O)[nH]3)CC2)C1,val,5,1,1,321491 +pos,POS-C013140,CN1CCCC(N2CCNCC2=O)C1,val,8,1,1,5972 +pos,POS-C013174,CN1CCC[C@H]1c1nc(-c2ccnc(-n3ccnc3)c2)no1,val,5,1,1,94448 +pos,POS-C013176,CN1CCCc2cc(CCNC(=O)c3cccs3)ccc21,val,8,1,1,469160 +pos,POS-C013177,CN1CCCc2ccc(S(=O)(=O)NC(=O)C3(C)COC3)cc21,val,5,1,1,106031 +pos,POS-C013179,CN1CCCn2cc(S(=O)(=O)NCCc3ccc(Cl)cc3)cc2C1=O,val,5,1,1,469012 +pos,POS-C013185,CN1CCN(C(=O)C2CCN(C(=O)c3cc4occc4[nH]3)CC2)CC1,val,5,1,1,231692 +pos,POS-C013193,CN1CCN(C(=O)CCN2CCCS2(=O)=O)C(C)(C)C1,val,8,1,1,53791 +pos,POS-C013202,CN1CCN(C(=O)NC2CCC(O)CC2)Cc2ccccc21,val,5,1,1,194213 +pos,POS-C013209,CN1CCN(C(=O)c2cc(-c3cccs3)n(CC(=O)NCCC3=CCCCC3)n2)CC1,val,5,1,1,493308 +pos,POS-C013218,CN1CCN(C(=O)c2ccccc2-c2ccccc2C(=O)O)CC1,val,5,1,1,252824 +pos,POS-C013221,CN1CCN(C(=O)c2ccccc2NC(=O)c2ccc(-c3ccccc3)cc2)CC1,val,5,1,1,376640 +pos,POS-C013228,CN1CCN(C(=S)NC(=O)c2nn(C)cc2Cl)CC1,val,13,1,1,17107 +pos,POS-C013230,CN1CCN(C(=S)Nc2ccc(Cl)c(Cl)c2)CC1,val,5,1,1,27334 +pos,POS-C013236,CN1CCN(C(CNC(=O)c2ccco2)c2ccsc2)CC1,val,8,1,1,520188 +pos,POS-C013237,CN1CCN(C(CNS(=O)(=O)c2ccc(Cl)cc2)c2ccc(F)cc2)CC1,val,8,1,1,261195 +pos,POS-C013242,CN1CCN(C2=C(c3ccccc3)CCOc3cc(Cl)ccc32)CC1,val,5,1,1,542371 +pos,POS-C013251,CN1CCN(C=Nc2nc3c(c(-c4ccccc4)c2C#N)CCCC3)CC1,val,5,1,1,339885 +pos,POS-C013255,CN1CCN(CC#CCOC2CCN(C(=O)c3cccc4ccccc34)CC2)CC1,val,8,1,1,380593 +pos,POS-C013276,CN1CCN(CCNC(=O)c2cc(-c3ccccc3)cn2C)CC1,val,8,1,1,268866 +pos,POS-C013283,CN1CCN(Cc2ccc(NC(=O)Cc3ccc(Oc4cc(NC(=O)C5CC5)ncn4)cc3)cc2C(F)(F)F)CC1,val,8,1,1,402672 +pos,POS-C013286,CN1CCN(Cc2ccc(NC(=O)c3[nH]ncc3Nc3ncnc4[nH]ccc34)cc2)CC1,val,5,1,1,340263 +pos,POS-C013291,CN1CCN(NS(=O)(=O)c2ccc(Br)s2)CC1,val,10,1,1,442315 +pos,POS-C013296,CN1CCN(S(=O)(=O)c2ccc(Br)s2)CC1,val,5,1,1,441557 +pos,POS-C013303,CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2SCC4)CC1,val,13,1,1,171110 +pos,POS-C013305,CN1CCN(c2cc(-c3ccncc3)c(-c3ccc4ccccc4c3)nn2)CC1,val,8,1,1,493591 +pos,POS-C013309,CN1CCN(c2cc(N3CCOC4(CCCOC4)C3)ncn2)CC1=O,val,8,1,1,195025 +pos,POS-C013311,CN1CCN(c2cc(NC(=O)Cn3ccc4ccccc43)ncn2)CC1,val,8,1,1,260689 +pos,POS-C013318,CN1CCN(c2ccc(-c3cccc(CN4CCOCC4)c3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)CC1,val,5,1,1,402788 +pos,POS-C013319,CN1CCN(c2ccc(-c3cccc(NC(=O)COc4ccc(F)cc4F)c3)nn2)CC1,val,5,1,1,351994 +pos,POS-C013332,CN1CCN(c2ccc(NC(=O)c3ccc(C#N)o3)c(N3CCCCC3)c2)CC1,val,5,1,1,342339 +pos,POS-C013336,CN1CCN(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3CCO)CC4)c2)CC1,val,5,1,1,367912 +pos,POS-C013339,CN1CCN(c2ccc3nc(-c4ccc5nc(-c6cc(C(C)(C)C)c(O)c(C(C)(C)C)c6)[nH]c5c4)[nH]c3c2)CC1,val,4,1,1,412822 +pos,POS-C013349,CN1CCN(c2cccc(C(=O)NCC3(C)CCCCO3)n2)CC1,val,8,1,1,532076 +pos,POS-C013360,CN1CCN(c2nc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c3ccccc3n2)CC1,val,5,1,1,374632 +pos,POS-C013362,CN1CCN(c2nc(N)c(C#N)c(-c3ccc(F)cc3)n2)CC1,val,16,1,2,130660 +pos,POS-C013368,CN1CCN(c2ncc(-c3cc(Cl)cc(Cl)c3Cl)c(N)n2)CC1,val,5,1,1,513282 +pos,POS-C013380,CN1CCN2c3c(cccc31)[C@@H]1CN(CCCC(=O)c3ccc(F)cc3)CC[C@@H]12,val,16,1,1,368562 +pos,POS-C013385,CN1CCOC(CNC(=O)NC2CC2c2cccc(F)c2)C1,val,8,1,1,147992 +pos,POS-C013391,CN1CCOC2CN(C(=O)c3ccc4cc[nH]c4n3)CC21,val,8,1,1,100119 +pos,POS-C013406,CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccc(C(F)(F)F)cc4Cl)oc23)[C@H]1CO,val,4,1,1,329888 +pos,POS-C013410,CN1CCc2c(c3ccccc3n2Cc2ccccc2)C1,val,21,1,1,252115 +pos,POS-C013412,CN1CCc2c(sc3c2C(=O)NC(c2cc4c(cc2Cl)OCO4)N3)C1,val,5,1,1,163443 +pos,POS-C013414,CN1CCc2cc(Br)c(O)cc2C(c2ccccc2)C1,val,8,1,1,169894 +pos,POS-C013415,CN1CCc2cc(C(=O)O)ccc21,val,8,1,1,1702 +pos,POS-C013419,CN1CCc2cc3c(cc2C(=O)Cc2cc4c(cc2C1)OCO4)OCO3,val,8,1,1,538177 +pos,POS-C013421,CN1CCc2cc3c(cc2C1C1OC(=O)c2c1ccc1c2OCO1)OCO3,val,8,1,1,277019 +pos,POS-C013424,CN1CCc2ccccc2C1CNC(=O)c1ccc(Cl)c(Cl)c1,val,8,1,1,528923 +pos,POS-C013434,CN1COCN(Cc2cnc(Cl)s2)/C1=N/[N+](=O)[O-],val,5,1,1,434786 +pos,POS-C013447,CN1C[C@@H]2c3ccccc3Oc3ccc(Cl)cc3[C@H]2C1,val,29,1,2,163602 +pos,POS-C013451,CN1C[C@H](F)C[C@H]1C(=O)O,val,8,1,1,500760 +pos,POS-C013453,CN1C[C@H]2CN(C(=O)Cc3cncc(O)c3)C[C@@]2(C)C1,val,5,1,1,108272 +pos,POS-C013454,CN1C[C@H]2c3ccccc3Oc3ccc(Cl)cc3[C@@H]2C1,val,16,1,1,163615 +pos,POS-C013469,CN1[C@@H]2CC(O)C[C@H]1[C@@H]1O[C@@H]12,val,13,1,1,435988 +pos,POS-C013475,CN1[C@@H]2CC[C@H]1CC(OC(=O)c1c[nH]c3ccccc13)C2,val,13,1,1,179696 +pos,POS-C013481,CN1c2ccc(F)cc2N(CCNC(=O)C(C)(C)Oc2ccc(Cl)cc2)S1(=O)=O,val,5,1,1,534300 +pos,POS-C013483,CN1c2ccc(F)cc2N(CCNC(=O)N(c2ccccc2)c2ccccc2)S1(=O)=O,val,8,1,1,332685 +pos,POS-C013484,CN1c2ccc(F)cc2N(CCNC(=O)Nc2ccccc2C(F)(F)F)S1(=O)=O,val,8,1,1,164047 +pos,POS-C013490,CN1c2ccccc2C(=O)N2CCc3c([nH]c4ccccc34)[C@H]21,val,8,1,1,243620 +pos,POS-C013497,CN1c2ccccc2N(CCNC(=O)C2CCCN2C(=O)OC(C)(C)C)S1(=O)=O,val,5,1,1,271477 +pos,POS-C013503,CN=C(NC)NCCC[C@H](N)C(=O)O,val,8,1,1,436593 +pos,POS-C013507,CN=C(SCC(=O)c1ccccc1)c1c(C)n(C)c2ccccc12,val,5,1,1,282774 +pos,POS-C013519,CNC(=O)C1(NC(=O)C2Cc3ccccc3S2(=O)=O)CCCC1,val,5,1,1,142929 +pos,POS-C013523,CNC(=O)C1(NC(=O)c2cccc(-n3nccc3C(F)(F)F)c2)CCCC1,val,8,1,1,212959 +pos,POS-C013525,CNC(=O)C1(c2nc(-c3ccc(N4CCCC4=O)cc3)no2)CCC1,val,8,1,1,219004 +pos,POS-C013526,CNC(=O)C1(c2nc(-c3ccc(NC(C)(C)C)cn3)no2)CCC1,val,8,1,1,191190 +pos,POS-C013528,CNC(=O)C1CCC(NC(=O)NC2CCCCC2CO)CC1,val,8,1,1,465376 +pos,POS-C013529,CNC(=O)C1CCCC1NC(=O)c1ccc2[nH]ccc2n1,val,8,1,1,100046 +pos,POS-C013531,CNC(=O)C1CCCCN1C(=O)CCc1nc2ccccc2o1,val,8,1,1,183280 +pos,POS-C013544,CNC(=O)C1CCCN(C(=O)c2cncnc2-c2ccccc2)C1,val,8,1,1,218493 +pos,POS-C013546,CNC(=O)C1CCCN1C(=O)CNC(=O)c1ccsc1C(F)F,val,5,1,1,68151 +pos,POS-C013554,CNC(=O)C1CCN(C(=O)c2cc(C)nc(-c3ccc(Cl)cc3)n2)CC1,val,5,1,1,254976 +pos,POS-C013560,CNC(=O)C1CN(C(=O)c2c(Cl)cccc2OCC2CC2)C1,val,5,1,1,518612 +pos,POS-C013562,CNC(=O)C1CN(S(=O)(=O)CC(C(C)C)C(C)C)CCO1,val,8,1,1,511905 +pos,POS-C013569,CNC(=O)CC1CCN(C(=O)Cc2ccoc2)CC1,val,8,1,1,511104 +pos,POS-C013575,CNC(=O)CN1CCC(NC(=O)N2CCC(c3ccccc3)CC2)CC1,val,5,1,1,301073 +pos,POS-C013579,CNC(=O)CN1CCC(NC(=O)c2cnn3cccnc23)CC1,val,8,1,1,107277 +pos,POS-C013586,CNC(=O)CN1CCN(c2ccc(-c3ccccc3Cl)nn2)CC1,val,8,1,1,178676 +pos,POS-C013594,CNC(=O)COc1cc2cc(Nc3nc(N4C[C@H](C)C[C@H](C)C4)ncc3Cl)ccc2n(C)c1=O,val,5,1,1,369276 +pos,POS-C013599,CNC(=O)CSc1nc2sc3c(c2c(=O)[nH]1)CCCC3,val,5,1,1,451671 +pos,POS-C013619,CNC(=O)N1N=C(c2ccc(Br)cc2)c2cc(OC)c(OC)cc2C[C@@H]1C,val,5,1,1,285983 +pos,POS-C013620,CNC(=O)N1N=C(c2ccc(N)cc2)c2cc3c(cc2CC1C)OCO3,val,8,1,1,254165 +pos,POS-C013621,CNC(=O)N1N=C(c2ccc(N3CCN(C)CC3)cc2)c2cc(OC)c(OC)cc2CC1C,val,8,1,1,381525 +pos,POS-C013629,CNC(=O)NC(=O)CSc1nnc(CN2CCC(C)CC2)o1,val,8,1,1,52368 +pos,POS-C013633,CNC(=O)NC(=O)CSc1nnc(Cc2ccccc2)o1,val,5,1,1,451548 +pos,POS-C013637,CNC(=O)NC1(C(=O)O)CCCC1,val,5,1,1,436091 +pos,POS-C013646,CNC(=O)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3cnn(C4CCC5(CC4)OCCO5)c3n2)cc1,val,8,1,1,395158 +pos,POS-C013652,CNC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)[C@H](C)N(O)C=O)C(C)(C)C,val,5,1,1,488891 +pos,POS-C013656,CNC(=O)[C@H](C)Cn1cnc2ccc(-c3cnc(OC)c(NS(=O)(=O)c4ccc(F)cc4Cl)c3)cc2c1=O,val,8,1,1,374804 +pos,POS-C013677,CNC(=O)c1cc(F)c(-c2nc3cc(C)ccn3c2C[C@@H]2CCCN(C(=O)OC)C2)c(F)c1,val,4,1,1,366986 +pos,POS-C013685,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1,val,26,1,1,303177 +pos,POS-C013691,CNC(=O)c1cc2c(Oc3ccc(NC(=S)NC(=O)Cc4ccccc4)cc3F)ccnc2cc1OC,val,5,1,1,390969 +pos,POS-C013694,CNC(=O)c1cc2ccccc2[nH]1,val,5,1,1,502704 +pos,POS-C013699,CNC(=O)c1ccc(-n2cnc3ccccc3c2=O)cc1,val,5,1,1,119305 +pos,POS-C013705,CNC(=O)c1ccc(C)c(NC(=O)c2ccnn2C)c1,val,5,1,1,510101 +pos,POS-C013717,CNC(=O)c1ccc(NCc2nc(C)c(C)s2)cc1,val,5,1,1,69561 +pos,POS-C013721,CNC(=O)c1ccc(S(=O)(=O)N(C)c2cccc3cccnc23)cc1,val,8,1,1,207539 +pos,POS-C013724,CNC(=O)c1ccc2cc([C@@]3(O)CCn4cncc43)ccc2c1,val,5,1,1,206818 +pos,POS-C013727,CNC(=O)c1cccc(C(=O)N2CCCCC2c2ccn[nH]2)c1,val,8,1,1,180876 +pos,POS-C013728,CNC(=O)c1cccc(C(=O)O)c1,val,8,1,1,446592 +pos,POS-C013732,CNC(=O)c1cccc(NC(=O)C2(N3CCOCC3)CCC2)c1,val,6,1,1,190112 +pos,POS-C013745,CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCNCC3)cc2)ncc1Cl,val,10,1,1,490344 +pos,POS-C013747,CNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(c2OC)CCC[C@H](N2CCN(CCO)CC2)C3)ncc1Cl,val,5,1,1,406643 +pos,POS-C013748,CNC(=O)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1,val,13,1,1,329539 +pos,POS-C013752,CNC(=O)c1ccsc1NC(=O)NC(C(N)=O)C(C)C,val,5,1,1,31671 +pos,POS-C013758,CNC(=O)c1nc(C)c(C)c(N2CC[C@@H](NCC3(OC)CCOCC3)C2)n1,val,8,1,1,272792 +pos,POS-C013761,CNC(=O)c1nn(C)c2ccc(Nc3nccc(-n4cc(CN(C)C)c(C)n4)n3)cc12,val,8,1,1,542910 +pos,POS-C013774,CNC(C)CNC(=O)c1cc(-c2ccccn2)no1,val,8,1,1,45878 +pos,POS-C013786,CNC1(CNC(=O)Nc2cccc(NC(=O)OC)c2)CCC1,val,5,1,1,111122 +pos,POS-C013792,CNC1CCCN(C(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCCC2)C1,val,8,1,1,272354 +pos,POS-C013794,CNC1CCN(S(=O)(=O)c2cc(S(C)(=O)=O)ccc2C)CC1,val,8,1,1,77929 +pos,POS-C013803,CNCCC1CCN(C(=O)Cc2cc(Cl)c3c(c2)OCCO3)CC1,val,5,1,1,232666 +pos,POS-C013807,CNCCCC1c2ccccc2C=Cc2ccccc21,val,16,1,1,479661 +pos,POS-C013813,CNCCN1CCC(OCc2ccccc2)CC1,val,8,1,1,113449 +pos,POS-C013815,CNCCOc1ccccc1C1(Nc2nccn(-c3cc(C(=O)NC4CC4)cc(F)c3C)c2=O)CC1,val,8,1,1,393128 +pos,POS-C013822,CNCCn1c(=O)c2cc(OC)c(OC)cc2c2cnc3cc4c(cc3c21)OCO4,val,5,1,1,332943 +pos,POS-C013855,CNS(=O)(=O)N1CCN(C(=O)c2ccnc(C3CC3)n2)CC1,val,5,1,1,50624 +pos,POS-C013885,CN[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@@]3(O)C(=O)C[C@@H](C)O[C@H]3O[C@@H]2[C@H]1O,val,15,1,1,79186 +pos,POS-C013891,CN[C@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(OC)c(=O)cc21,val,8,1,1,321141 +pos,POS-C013898,CNc1cc(=O)n(C2CCCCC2)c(=O)n1C1CCCCC1,val,8,1,1,196436 +pos,POS-C013904,CNc1ccc(-c2nc(N3CCOCC3)c3sc(CN(C)c4ncc(C(=O)NO)cn4)cc3n2)cn1,val,8,1,1,355381 +pos,POS-C013907,CNc1ccc(C(=O)NCc2cccc(N3CCOCC3)c2)cn1,val,4,1,1,225356 +pos,POS-C013913,CNc1ccc(NC(=O)c2c(C)nn(C)c2C)cn1,val,8,1,1,47376 +pos,POS-C013915,CNc1ccc([N+](=O)[O-])c(Nc2ccc3[nH]ncc3c2)n1,val,8,1,1,38933 +pos,POS-C013919,CNc1cccc(NC(=O)N[C@@H]2N=C(c3ccccn3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)c1,val,5,1,1,398849 +pos,POS-C013931,CNc1nc(-c2cccc(NC(=O)c3ccc(C(=O)OC)cc3)c2)c2cc(OC)c(OC)cc2n1,val,6,1,1,384266 +pos,POS-C013952,CNc1nc(SCC(N)=O)nc2nc3c(c(-c4cccs4)c12)CCCC3,val,5,1,1,529780 +pos,POS-C013954,CNc1ncc(-c2nnnn2-c2ccc(F)cc2)c(C(F)(F)F)n1,val,8,1,1,508731 +pos,POS-C013961,CNc1ncc2cc(-c3ccc(-c4cccc(C)n4)cc3Cl)c(=O)n(CC3OCC(N)CO3)c2n1,val,10,1,1,550292 +pos,POS-C013967,CNc1ncnc2cc(C(=O)O)ccc12,val,6,1,1,9449 +pos,POS-C013985,CO/N=C1\C[C@]2(C[C@@H]3C[C@@H](C/C=C(\C)C[C@@H](C)/C=C/C=C4\CO[C@@H]5[C@H](O)C(C)=C[C@@H](C(=O)O3)[C@]45O)O2)O[C@H](/C(C)=C/C(C)C)[C@H]1C,val,18,1,1,417518 +pos,POS-C013986,COC(/C=C/CC/C=C/C(=O)O)C(O)C(C)C(O)/C(C)=C/C(C)C(=O)CCCC(CC(N)=O)CC(=O)O,val,8,1,1,397013 +pos,POS-C013991,COC(=O)/C=C/c1cccc(N(Cc2ccc(-c3ccc(N(C)C)cc3)cc2)C(=O)C2CCCCC2)c1,val,8,1,1,410632 +pos,POS-C013993,COC(=O)C(C)(C)CCNC(=O)c1ccnc2nc[nH]c12,val,8,1,1,72344 +pos,POS-C013999,COC(=O)C(C)NC(=O)C(CCSC)NC(=O)OCc1ccccc1,val,5,1,1,193109 +pos,POS-C014000,COC(=O)C(C)NC(=O)C(CN)c1ccccc1,val,8,1,1,48837 +pos,POS-C014001,COC(=O)C(C)NC(=O)N1CCCN(C2=NS(=O)(=O)C(c3ccc(C)cc3)=C2C)CC1,val,8,1,1,324422 +pos,POS-C014004,COC(=O)C(C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccccc1Cl,val,5,1,1,166361 +pos,POS-C014011,COC(=O)C(CC(C)C)NC(=O)CC(c1ccccc1)c1ccccc1,val,5,1,1,546194 +pos,POS-C014025,COC(=O)C(CCSC)NC(=O)C(CC(C)C)NC(=O)c1ccc(Cl)cc1,val,8,1,1,269861 +pos,POS-C014027,COC(=O)C(CCSC)NC(=O)CCNC(=O)c1cccc(OC)c1,val,8,1,1,193114 +pos,POS-C014028,COC(=O)C(CCSC)NC(=O)CNC(=O)c1ccc(OC)cc1,val,5,1,1,148779 +pos,POS-C014035,COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)COc1ccc2c(C)cc(=O)oc2c1,val,5,1,1,363856 +pos,POS-C014037,COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1ccc(Br)cc1,val,5,1,1,242398 +pos,POS-C014052,COC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)c1ccc(OC)cc1,val,5,1,1,483464 +pos,POS-C014062,COC(=O)C(NC(=O)C(O)C(C)C)C(C)C,val,8,1,1,19287 +pos,POS-C014065,COC(=O)C(O)(c1c(C)[nH]n(-c2ccccc2)c1=O)C(F)(F)F,val,5,1,1,59266 +pos,POS-C014069,COC(=O)C(O)c1c(C)nc2ccccc2c1-c1ccc2c(c1)CCCO2,val,10,1,2,333202 +pos,POS-C014070,COC(=O)C(Sc1nc2c(cc1C#N)CCCC2)c1ccccc1,val,5,1,1,246196 +pos,POS-C014076,COC(=O)C1(C)CCCN(C(=O)OC(C)(C)C)C1,val,5,1,1,53426 +pos,POS-C014086,COC(=O)C1=C(C)N2C(=O)CSC2=NC1c1cc(OC)ccc1OC,val,8,1,1,171816 +pos,POS-C014088,COC(=O)C1=C(C)NC(=O)NC1c1c(Cl)cccc1Cl,val,5,1,1,451167 +pos,POS-C014113,COC(=O)C1=C2Nc3ccccc3C23CCN2CCCC(C(C)O)(C1)C23,val,5,1,1,321695 +pos,POS-C014116,COC(=O)C1=COC(C)C2CN3CCC4(C(=O)Nc5ccccc54)C3CC12,val,8,1,1,317772 +pos,POS-C014124,COC(=O)C1=COC(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](COC(=O)/C=C\c4ccc(O)cc4)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)C2C(CO)=CCC12,val,5,1,1,411068 +pos,POS-C014130,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H](C)[C@@H](OC(=O)/C=C/c3ccccc3)[C@@H](O)[C@H]12,val,8,1,1,388373 +pos,POS-C014142,COC(=O)C1C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3O)C12,val,8,1,1,408759 +pos,POS-C014146,COC(=O)C1C2c3ccccc3O[C@]1(C)NC(=O)N2C(C)=O,val,10,1,1,457376 +pos,POS-C014154,COC(=O)C1CC(OC)CN1C(=O)c1cccnc1SC,val,5,1,1,71789 +pos,POS-C014186,COC(=O)C1CCc2nnc(Cc3ccccc3C)n2CC1,val,7,1,1,183067 +pos,POS-C014189,COC(=O)C1CCn2c(Cc3ccccc3OC)nnc2C1,val,8,1,1,138385 +pos,POS-C014190,COC(=O)C1CCn2c(nnc2-c2cccnc2)C1,val,8,1,1,42329 +pos,POS-C014191,COC(=O)C1CCn2c(nnc2C2(OC(C)C)CCOC2)C1,val,8,1,1,112547 +pos,POS-C014198,COC(=O)C1NC(c2ccc(F)cc2)(c2ccc(F)cc2)C2C(=O)N(c3ccccc3)C(=O)C12,val,5,1,1,383292 +pos,POS-C014200,COC(=O)C1c2cn[nH]c2CN1C(=O)CCC1CCCCCC1,val,8,1,1,194487 +pos,POS-C014207,COC(=O)CC1CN(C(=O)OC(C)(C)C)CCN1,val,5,1,1,33388 +pos,POS-C014212,COC(=O)CCC(=O)N1CCC(c2ccccc2)=N1,val,8,1,1,66528 +pos,POS-C014231,COC(=O)CCNC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)c1ccc(C)cc1,val,5,1,1,356917 +pos,POS-C014236,COC(=O)CCNC(=O)C1CCN(c2ccccc2F)C1,val,8,1,1,102434 +pos,POS-C014245,COC(=O)CCc1sc(Nc2c(C)n[nH]c2C)nc1-c1ccc(OC)cc1,val,5,1,1,260321 +pos,POS-C014247,COC(=O)CCn1nc2c(=O)n(-c3ccc(OC)cc3)ccn2c1=O,val,5,1,1,128536 +pos,POS-C014255,COC(=O)COCC(=O)N[C@@H]1C[C@@H](C)Oc2ccccc21,val,5,1,1,104958 +pos,POS-C014256,COC(=O)COc1cc(-c2cccc(Cl)c2)nc2ccc(NC(=O)c3ccco3)cc12,val,5,1,1,491492 +pos,POS-C014264,COC(=O)CSC1CCN(C(=O)c2ccc(-c3cccc(OC)c3)cc2)C1,val,5,1,1,316658 +pos,POS-C014265,COC(=O)CSC1CCN(C(=O)c2ccc(Br)o2)C1,val,5,1,1,26169 +pos,POS-C014271,COC(=O)CSc1nc(-c2ccccc2)nc2c1CCCC2,val,5,1,1,523726 +pos,POS-C014298,COC(=O)Cn1c(N2CCCC2)nc2c1c(=O)n(C)c(=O)n2C,val,8,1,1,74302 +pos,POS-C014299,COC(=O)Cn1c(NCc2ccco2)nc2c1c(=O)n(C)c(=O)n2C,val,8,1,1,97523 +pos,POS-C014302,COC(=O)Cn1cnc2c(cnn2Cc2ccccc2F)c1=O,val,5,1,1,456213 +pos,POS-C014310,COC(=O)N1CCC(CNC(=O)Cc2ccc(SC(C)C)cc2)CC1,val,8,1,1,271312 +pos,POS-C014311,COC(=O)N1CCC(CNC(=O)Cc2cccc3ccccc23)CC1,val,8,1,1,483908 +pos,POS-C014312,COC(=O)N1CCC(CNC(=O)NCc2cccs2)CC1,val,5,1,1,76980 +pos,POS-C014315,COC(=O)N1CCC(CNC(=O)c2cc3cccc(OC)c3o2)CC1,val,8,1,1,475358 +pos,POS-C014320,COC(=O)N1CCCC1C(=O)N1CC(OC(F)F)C1,val,5,1,1,17179 +pos,POS-C014321,COC(=O)N1CCCc2cc(NC(=O)COCC(=O)O)ccc21,val,8,1,1,99836 +pos,POS-C014346,COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)O[C@@H](c2ccccc2)n2c-3cc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc32)[nH]1)C(C)C,val,4,1,1,424420 +pos,POS-C014352,COC(=O)Nc1ccc(NC(=O)C2CCCN(c3cnccn3)C2)cc1,val,8,1,1,222313 +pos,POS-C014360,COC(=O)Nc1nc2ccc(C(=O)c3cccs3)cc2[nH]1,val,8,1,1,56691 +pos,POS-C014368,COC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)/C=C/c1ccc(O)c2c1[C@H](C(=O)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O)[C@@H](c1ccc(O)c(O)c1)O2,val,8,1,1,417129 +pos,POS-C014369,COC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)[C@H]1c2c(/C=C/C(=O)O[C@H](Cc3ccc(O)c(O)c3)C(=O)O)ccc(O)c2O[C@@H]1c1ccc(O)c(O)c1,val,8,1,1,417116 +pos,POS-C014375,COC(=O)[C@@H](NC(=O)OCc1ccccc1)C1CCCCC1,val,5,1,1,192019 +pos,POS-C014376,COC(=O)[C@@H](NCCc1cccs1)c1ccccc1Cl,val,8,1,1,92381 +pos,POS-C014378,COC(=O)[C@@H](O)[C@H]1[C@@]2(C)CC3(O)[C@@H](C(=O)[C@H]2O)[C@]24O[C@]25CC(=O)O[C@@H](c2ccoc2)[C@]5(C)CCC4[C@]13C,val,5,1,1,497018 +pos,POS-C014389,COC(=O)[C@@]12C(=O)C(C)C(=O)[C@]1(C)C(C)=C[C@H]1[C@]3(C=O)CC[C@H](OC(C)=O)C(C)(C)[C@H]3CC[C@@]12C,val,8,1,1,400884 +pos,POS-C014398,COC(=O)[C@H](CCCCn1cccc1CCC(=O)O)NC(=O)CNC(C)=O,val,5,1,1,236219 +pos,POS-C014400,COC(=O)[C@H](CCSC)NC(=O)Cn1cc(C(C)=O)c2ccccc21,val,5,1,1,224882 +pos,POS-C014412,COC(=O)[C@H](CCSC)NC(=O)c1cnn(-c2ccccc2F)c1-n1cccc1,val,8,1,1,284654 +pos,POS-C014425,COC(=O)[C@H](Cc1ccc(-n2c(=O)c3cc(N(C)C)ccc3n(C)c2=O)cc1)NC(=O)c1c(Cl)cccc1Cl,val,8,1,1,397996 +pos,POS-C014444,COC(=O)[C@H](O)[C@@H](NC(=O)c1ccccc1)c1ccccc1,val,5,1,1,467630 +pos,POS-C014445,COC(=O)[C@H](c1ccccc1Cl)N1CCC2SC(=O)C=C2C1,val,5,1,1,516629 +pos,POS-C014461,COC(=O)[C@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@H]2CC[C@@H]1O,val,16,1,1,321617 +pos,POS-C014467,COC(=O)[C@]12CCCN1C[C@H](OCc1ccccc1)C2,val,8,1,1,147221 +pos,POS-C014483,COC(=O)c1c(F)ccc(NC(=O)N2CCCC2)c1F,val,8,1,1,41404 +pos,POS-C014488,COC(=O)c1c(NC(=O)CN(C)C)c2ccccc2n1C,val,8,1,1,103146 +pos,POS-C014493,COC(=O)c1c(NC(=O)Cc2ccc3c(c2)OCO3)sc2c1CC(C)(C)NC2(C)C,val,8,1,1,341011 +pos,POS-C014498,COC(=O)c1c(NC(=O)c2c(F)cccc2F)sc2c1CCN(C(C)=O)C2,val,5,1,1,203419 +pos,POS-C014500,COC(=O)c1c(NC(=O)c2ccccc2C(=O)O)sc2c1CCC2,val,5,1,1,163026 +pos,POS-C014503,COC(=O)c1c(NC(=O)c2cccs2)sc2c1CCC(C)C2,val,5,1,1,132712 +pos,POS-C014506,COC(=O)c1c(NC(=S)N2CCCC(C)C2)sc2c1CCC2,val,5,1,1,520596 +pos,POS-C014522,COC(=O)c1cc(-c2cc3c(cc2C(=O)O)OCO3)n2c1CCCC2,val,5,1,1,208537 +pos,POS-C014525,COC(=O)c1cc(Br)oc1CN1CCN(C(C)=O)CC1,val,8,1,1,46361 +pos,POS-C014528,COC(=O)c1cc(C(C)C)sc1NC(=O)c1ccccc1I,val,8,1,1,126879 +pos,POS-C014531,COC(=O)c1cc(C)nc(N2CCC(c3ccccc3)C2)n1,val,8,1,1,175311 +pos,POS-C014539,COC(=O)c1cc(O)cc(O)c1Oc1c(Cl)c(C)c(Cl)c(OC)c1C(=O)O,val,2,1,1,158606 +pos,POS-C014540,COC(=O)c1cc(O)cc(OC)c1C(=O)c1c(O)cc(C)cc1OC,val,5,1,1,212178 +pos,POS-C014547,COC(=O)c1cc(OC)c2c(c1-c1c(C(=O)OC)cc(OC)c3c1OCO3)OCO2,val,5,1,1,537781 +pos,POS-C014570,COC(=O)c1ccc(C(=O)N(Cc2cnc3ccccn23)C2CC2)cc1,val,7,1,1,280354 +pos,POS-C014575,COC(=O)c1ccc(C(=O)N2CCC(c3nnc(C)s3)CC2)cc1,val,8,1,1,176198 +pos,POS-C014582,COC(=O)c1ccc(C(=O)NCC(c2ccco2)n2cccn2)cc1,val,5,1,1,207692 +pos,POS-C014590,COC(=O)c1ccc(C(=O)Nc2ccc3scnc3c2)cc1,val,8,1,1,117582 +pos,POS-C014597,COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2ccc3c(c2)OCCO3)c1,val,3,1,1,244566 +pos,POS-C014603,COC(=O)c1ccc(COc2ccc(-c3nnn(CC(=O)NC(C)(C)C)n3)cc2)cc1,val,8,1,1,340143 +pos,POS-C014604,COC(=O)c1ccc(COc2cccc3c2CCN(Cc2ccc(Cl)cc2)C3=O)o1,val,5,1,1,491638 +pos,POS-C014611,COC(=O)c1ccc(CSc2nc3c(c(=O)n2-c2cc(C)cc(C)c2)SCC3)o1,val,5,1,1,308821 +pos,POS-C014616,COC(=O)c1ccc(Cn2c(=O)n(Cc3ccc(OC)cc3)c(=O)c3ncccc32)cc1,val,8,1,1,363127 +pos,POS-C014622,COC(=O)c1ccc(N2C(=O)CC(N3CCSCC3)C2=O)cc1,val,8,1,1,135238 +pos,POS-C014625,COC(=O)c1ccc(N2CCN(C(C)=O)CC2)c(NC(=O)c2ccc(-c3cccc(Cl)c3)o2)c1,val,5,1,1,375335 +pos,POS-C014626,COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)c2cccc(OC)c2)c1,val,8,1,1,320102 +pos,POS-C014633,COC(=O)c1ccc(NC(=O)CNC(=O)C2CCCCC2)c(C)c1,val,10,1,2,231223 +pos,POS-C014639,COC(=O)c1ccc(NC(=O)c2ccnc(OCC3CCOCC3)c2)cc1,val,5,1,1,483497 +pos,POS-C014649,COC(=O)c1ccc(OCC(O)CN2CC(C)OC(C)C2)cc1,val,16,1,1,195289 +pos,POS-C014652,COC(=O)c1ccc(Oc2cn[nH]c2-c2ccc(OCc3ccccc3)cc2O)cc1,val,8,1,1,362380 +pos,POS-C014656,COC(=O)c1ccc(S(=O)(=O)N2CC(n3ccnn3)C2)cc1,val,10,1,1,507471 +pos,POS-C014666,COC(=O)c1ccc2[nH]c3c(c2c1)CCN(C(=O)Cc1ccccc1)C3,val,5,1,1,308621 +pos,POS-C014670,COC(=O)c1ccc2c(=O)n(-c3ccccc3)c(N3CCSCC3)nc2c1,val,8,1,1,280379 +pos,POS-C014671,COC(=O)c1ccc2c(=O)n(CCc3ccccc3)c(N3CCC(C(N)=O)CC3)nc2c1,val,8,1,1,367460 +pos,POS-C014672,COC(=O)c1ccc2c(=O)n(Cc3ccc(OC)cc3)c(N3CCOCC3)nc2c1,val,5,1,1,490166 +pos,POS-C014676,COC(=O)c1ccc2c(c1)CCC(NC(=O)C(C)O)C(=O)N2,val,5,1,1,99691 +pos,POS-C014682,COC(=O)c1ccc2nc(NC(=O)c3cc4ccccc4o3)sc2c1,val,5,1,1,198444 +pos,POS-C014683,COC(=O)c1ccc2ncc(I)n2c1,val,16,1,2,444675 +pos,POS-C014685,COC(=O)c1cccc(-n2ccn3c(=O)n(Cc4c(F)cccc4Cl)nc3c2=O)c1C,val,8,1,1,303272 +pos,POS-C014690,COC(=O)c1cccc(C(=O)Nc2ccc(C)c(Cl)c2)n1,val,8,1,1,456119 +pos,POS-C014693,COC(=O)c1cccc(CNC(=O)CSc2nnc(N)s2)c1,val,16,1,1,42391 +pos,POS-C014694,COC(=O)c1cccc(N(C)CC2CCCC2O)n1,val,8,1,1,511083 +pos,POS-C014703,COC(=O)c1cccc2sc(C(=O)N3CC(=O)NC(C)C3)cc12,val,5,1,1,127651 +pos,POS-C014704,COC(=O)c1ccccc1-c1c2ccc(=N)cc-2oc2cc(N)ccc12,val,6,1,1,303681 +pos,POS-C014705,COC(=O)c1ccccc1C(=O)N1CCC(Oc2ccc(N(C)C)nn2)C1,val,8,1,1,260492 +pos,POS-C014706,COC(=O)c1ccccc1C(=O)N1CCC(Oc2cccnc2)CC1,val,8,1,1,253130 +pos,POS-C014709,COC(=O)c1ccccc1C(=O)N1CCCC(Cc2nc(-c3ccccc3C)no2)C1,val,8,1,1,493896 +pos,POS-C014717,COC(=O)c1ccccc1NC(=O)C(Cc1ccccc1)NS(=O)(=O)c1ccc(C)cc1,val,5,1,1,365582 +pos,POS-C014719,COC(=O)c1ccccc1NC(=O)C1COc2ccccc2C1,val,5,1,1,208316 +pos,POS-C014747,COC(=O)c1cccnc1COc1ccc(Cl)cc1C(N)=O,val,8,1,1,512298 +pos,POS-C014748,COC(=O)c1ccnc(C(=O)N2CC(C)(C)O[C@@]3(C[C@@H]4CC[C@H]3C4)C2)c1,val,8,1,1,296659 +pos,POS-C014761,COC(=O)c1cnc2n[nH]c(I)c2c1,val,10,1,2,437353 +pos,POS-C014762,COC(=O)c1cnc2nc(C)ccc2c1NCc1ccccc1,val,8,1,1,207064 +pos,POS-C014773,COC(=O)c1csc(S(=O)(=O)N2CCN(C(C)C(=O)NC(N)=O)CC2)c1,val,5,1,1,76020 +pos,POS-C014781,COC(=O)c1nc(NC(=O)Cn2cnnn2)sc1Cc1ccccc1,val,5,1,1,88668 +pos,POS-C014818,COC(C(=O)N/N=C/c1ccc(C)c(C)c1C)c1ccccc1,val,5,1,1,259018 +pos,POS-C014821,COC(C(=O)Nc1[nH]nc2c1c(-c1ccccc1)nn2C)c1cnn(C)c1,val,5,1,1,215242 +pos,POS-C014834,COC(C)(C)c1nsc(NCc2nc(C)cc(=O)[nH]2)n1,val,5,1,1,30644 +pos,POS-C014836,COC(C)(CNC(=O)CN1C(=O)CCC1=O)c1cccc(Cl)c1,val,5,1,1,136838 +pos,POS-C014839,COC(C)(CNC(=O)Nc1ccc(C)c(C)c1)c1cccc(Cl)c1,val,5,1,1,261258 +pos,POS-C014840,COC(C)(CNc1nc2cnccc2s1)c1ccccc1F,val,7,1,1,126685 +pos,POS-C014844,COC(C)(CNc1ncnc2ncccc12)c1ccccc1F,val,8,1,1,467535 +pos,POS-C014854,COC(C)c1nc(C)c(C(=O)O)s1,val,8,1,1,501582 +pos,POS-C014856,COC(C)c1ncc(C(=O)O)s1,val,8,1,1,434650 +pos,POS-C014861,COC(CCSC)CNC(=O)c1ccc(Br)o1,val,5,1,1,17082 +pos,POS-C014876,COC(CNC(=O)Nc1ccccc1Cl)c1ccsc1,val,5,1,1,62993 +pos,POS-C014877,COC(CNC(=O)Nc1cccs1)c1ccccc1Cl,val,5,1,1,62998 +pos,POS-C014885,COC(CNc1ncnc2ccc(Cl)cc12)c1ccco1,val,5,1,1,512703 +pos,POS-C014892,COC1(C(=O)NC2CCN(C(=O)c3cn[nH]n3)C(C)C2)CCCOC1,val,5,1,1,153857 +pos,POS-C014901,COC1(C)CCCN(C(=O)Nc2ccnnc2C)C1,val,8,1,1,51471 +pos,POS-C014903,COC1(C)CN(C(=O)Cn2nnc(-c3ccc(Cl)cc3)n2)C1,val,5,1,1,454304 +pos,POS-C014912,COC1(CNC(=O)CCC(F)(F)F)CCN(S(C)(=O)=O)CC1,val,5,1,1,32945 +pos,POS-C014923,COC1(CNC(=O)c2ccc(Br)o2)CCN(S(C)(=O)=O)CC1,val,5,1,1,49779 +pos,POS-C014927,COC1(CNC(=O)c2cnc3cccnn23)CCC1,val,8,1,1,45870 +pos,POS-C014930,COC1(CO)CCN(C(=O)Nc2cccc(F)c2Cl)CC1,val,5,1,1,70783 +pos,POS-C014933,COC1(c2ccc(C(=O)O)cn2)CCOCC1,val,8,1,1,450271 +pos,POS-C014935,COC1(c2nccn2C)CN(S(=O)(=O)c2cccc(Cl)c2)C1,val,8,1,1,65277 +pos,POS-C014938,COC1=C(C)C(=O)c2c(cc(O)c3c2OC(C)C3(C)CCC=C(C)C)C1=O,val,8,1,1,341677 +pos,POS-C014967,COC1C=C(COC(=O)c2ccccc2)C(O)C(OC(=O)c2ccccc2)C1O,val,5,1,1,490007 +pos,POS-C014968,COC1C=CC23c4cc5c(cc4COC2(O)CN(C)C3C1)OCO5,val,8,1,1,223146 +pos,POS-C014986,COC1CCC2OCCN(C(=O)CCc3nc(-c4cccs4)no3)C2C1,val,5,1,1,228647 +pos,POS-C014987,COC1CCCC(NC(=O)CCn2cc[nH]c(=O)c2=O)C1,val,5,1,1,77046 +pos,POS-C014998,COC1CCCN(C(=O)Nc2ccncc2-c2ccccc2)C1,val,8,1,1,530414 +pos,POS-C014999,COC1CCCN(C(=O)Nc2nccs2)CC1,val,5,1,1,17943 +pos,POS-C015007,COC1CCN(C(=O)c2ccc(C(=O)O)cc2Cl)CC1,val,5,1,1,65605 +pos,POS-C015010,COC1CCN(C2CCN(C(=O)Cc3cccc(C)c3)CC2)CC1,val,8,1,1,300853 +pos,POS-C015026,COCC(=O)N1CCC(Oc2ccccc2Cl)CC1,val,8,1,1,70988 +pos,POS-C015027,COCC(=O)N1CCCCC1c1nc(-c2cccnc2)no1,val,8,1,1,100706 +pos,POS-C015039,COCC(=O)N1CCN(C(=O)c2cnc3c(cnn3C(C)C)c2)CC1,val,5,1,1,191387 +pos,POS-C015042,COCC(=O)N1CCN(c2cc(-n3cccc3)nc(C)n2)CC1,val,8,1,1,146602 +pos,POS-C015043,COCC(=O)N1CCc2c(NS(=O)(=O)c3cc(F)ccc3Cl)cccc21,val,5,1,1,163267 +pos,POS-C015048,COCC(=O)NCCCN1C(=O)NC2(CCCC2)C1=O,val,5,1,1,52108 +pos,POS-C015050,COCC(=O)NCCc1c(C)[nH]c2ccc(O)cc12,val,5,1,1,71663 +pos,POS-C015051,COCC(=O)NCc1cn(-c2cccc(OC)c2)nn1,val,8,1,1,46035 +pos,POS-C015055,COCC(=O)Nc1ccc(-c2cn3nc(OC)ccc3n2)cc1,val,5,1,1,128298 +pos,POS-C015060,COCC(=O)O[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2[C@@H]1C(C)C,val,16,1,1,403950 +pos,POS-C015063,COCC(C)(C)NC(=O)c1ccc(C(=O)O)cc1,val,5,1,1,47777 +pos,POS-C015064,COCC(C)(CC(=O)O)NC(=O)c1cc(C)on1,val,5,1,1,17526 +pos,POS-C015067,COCC(C)(CC(=O)O)NC(=O)c1cccc2c1ccn2C,val,5,1,1,142822 +pos,POS-C015070,COCC(C)CS(=O)(=O)N1CCC[C@H]1CCc1ccccn1,val,5,1,1,154109 +pos,POS-C015074,COCC(C)NC(=O)c1c(-c2ccccc2Cl)noc1C,val,5,1,1,513601 +pos,POS-C015077,COCC(C)Oc1ccc(Cl)cc1S(=O)(=O)NC(=O)c1ccnc(C)c1,val,8,1,1,174096 +pos,POS-C015091,COCC(OC)C(=O)N1CCC(CSc2nc(C)cs2)CC1,val,8,1,1,113595 +pos,POS-C015123,COCC1(O)CCN(C(=O)c2cc(C3CC3)nc3ccccc23)CC1,val,6,1,1,483778 +pos,POS-C015125,COCC1(O)CCN(C(=O)c2ccccc2-c2nc(C)no2)CC1,val,8,1,1,183893 +pos,POS-C015126,COCC1(O)CCN(C(=O)c2ccn(C3CCCC3)n2)CC1,val,8,1,1,464890 +pos,POS-C015129,COCC1(O)CCN(C(=O)c2sc(C)nc2CC(C)C)CC1,val,7,1,1,154102 +pos,POS-C015147,COCC1OC(n2cnc3c(=O)nc[nH]c32)C(O)C1O,val,5,1,1,448134 +pos,POS-C015160,COCCCC/C(=N\OCCN)c1ccc(C(F)(F)F)cc1,val,21,1,1,107835 +pos,POS-C015169,COCCCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C)cc1,val,5,1,1,321705 +pos,POS-C015186,COCCCNc1c(-c2cccc(C)c2)nc2sc(C(=O)N(C)C)c(C)n12,val,3,1,1,296864 +pos,POS-C015192,COCCCOc1ccnc(CSc2nc3ccccc3[nH]2)c1C,val,8,1,1,220847 +pos,POS-C015196,COCCCn1c(-c2ccc(Br)cc2)nc2oc3ccccc3c(=O)c2c1=O,val,5,1,1,541226 +pos,POS-C015200,COCCCn1c(C)cc(C)c(C(=O)NCCc2c[nH]c3ccccc23)c1=O,val,8,1,1,342072 +pos,POS-C015205,COCCN(C(=O)c1cc(OC)c(OC)c(OC)c1)c1nc(-c2ccccc2)cs1,val,6,1,1,490354 +pos,POS-C015210,COCCN(CC(=O)N(C)C)C(=O)c1nc(-c2cccc(C(F)(F)F)c2)oc1C,val,8,1,1,258240 +pos,POS-C015211,COCCN(CC1(C)CCOCC1)C(=O)C(C)Oc1ccccc1,val,8,1,1,272219 +pos,POS-C015224,COCCN1C(=O)CCc2cc(NC(=O)C3CCCC3)ccc21,val,8,1,1,230841 +pos,POS-C015234,COCCN1CC(C(=O)NCc2cc(OC)ccc2OC)CC1=O,val,8,1,1,193032 +pos,POS-C015239,COCCN1CCC(COc2cccc(C(F)(F)F)n2)CC1,val,8,1,1,107856 +pos,POS-C015243,COCCN1CCC(N2CCCN(C(=O)c3ccc4c(c3)OCO4)CC2)C1=O,val,5,1,1,298050 +pos,POS-C015251,COCCN1CCC(NC(=O)c2ccc(OC)cc2OC)CC1,val,8,1,1,195674 +pos,POS-C015256,COCCN1CCC(Nc2nc3cccc(F)c3s2)CC1,val,8,1,1,105601 +pos,POS-C015265,COCCN1CN(C(=O)Nc2nnc(C(C)(C)C)s2)CC1=O,val,8,1,1,52351 +pos,POS-C015271,COCCNC(=O)CCc1nc(-c2ccc(OC)cc2)no1,val,5,1,1,103355 +pos,POS-C015275,COCCNC(=O)CSc1nnc2n1CCN2c1ccc(F)cc1,val,8,1,1,98925 +pos,POS-C015277,COCCNC(=O)Cc1c(OC)ccc2cc(Br)ccc12,val,5,1,1,133134 +pos,POS-C015283,COCCNC(=O)N1CCC(c2nnc(C(F)(F)F)o2)CC1,val,8,1,1,30214 +pos,POS-C015284,COCCNC(=O)NCC1(c2ccc(OC)cc2)CCCC1,val,8,1,1,526702 +pos,POS-C015286,COCCNC(=O)NCC1CCN(C(=O)c2ccoc2)CC1,val,5,1,1,112571 +pos,POS-C015287,COCCNC(=O)NCCc1ccc(-c2cccs2)s1,val,5,1,1,71532 +pos,POS-C015294,COCCNC(=O)c1cccc(NC(=O)Cc2ccccc2)c1,val,8,1,1,217506 +pos,POS-C015295,COCCNC(=O)c1cccc(OCCOc2ccccc2)c1,val,8,1,1,222952 +pos,POS-C015301,COCCNCc1ccc(-c2cc3nccc(Oc4ccc(NC(=O)C5(C(=O)Nc6ccc(F)cc6)CC5)cc4F)c3s2)nc1,val,13,1,1,412295 +pos,POS-C015304,COCCNS(=O)(=O)c1cccc2cnccc12,val,10,1,2,26717 +pos,POS-C015308,COCCNc1nc(Nc2ccc(OC)cc2)c2nccnc2n1,val,8,1,1,136132 +pos,POS-C015323,COCCOCCc1c(C)c2cc(OC)c(O)c(C=O)c2oc1=O,val,5,1,1,181911 +pos,POS-C015328,COCCOc1cc(C(=O)NCc2c[nH]c3ccccc23)ccn1,val,8,1,1,213793 +pos,POS-C015329,COCCOc1cc(C(=O)NCc2nnnn2-c2ccc(C)cc2)ccn1,val,8,1,1,219761 +pos,POS-C015332,COCCOc1cc(CNC(=O)C2CCc3nc[nH]c3C2)ccn1,val,5,1,1,188640 +pos,POS-C015334,COCCOc1cc(F)c2c(Nc3ccc(NC(=O)OC(C)(C)C)cc3)ncnc2c1,val,8,1,1,339236 +pos,POS-C015335,COCCOc1cc2nccc(Nc3n[nH]c(C)c3C)c2cc1S(=O)(=O)C(C)(C)C,val,8,1,1,488619 +pos,POS-C015343,COCCOc1ccc(Cl)cc1S(=O)(=O)NC(=O)Cn1cncn1,val,8,1,1,43004 +pos,POS-C015349,COCCOc1ccccc1C(=O)Nc1cccc2ccccc12,val,8,1,1,280962 +pos,POS-C015356,COCCS(=O)(=O)NC(=O)C(C)n1ccc(C(F)(F)F)n1,val,5,1,1,447053 +pos,POS-C015357,COCCS(=O)(=O)NCc1nc2c(F)c(F)ccc2[nH]1,val,8,1,1,14228 +pos,POS-C015363,COCCc1nc(CNc2ccc(Cl)cc2C(N)=O)no1,val,5,1,1,451621 +pos,POS-C015370,COCCn1c(-c2ccnn2C)nnc1N1CCN2CCOCC2C1,val,7,1,1,521294 +pos,POS-C015389,COCCn1c(N[C@@H](CO)c2ccc(OC)c(OC)c2)nc2c1c(=O)n(C)c(=O)n2C,val,5,1,1,298306 +pos,POS-C015406,COCCn1cc(CC(=O)NCCc2c[nH]c3ccc(F)cc23)c2ccccc21,val,5,1,1,353308 +pos,POS-C015413,COCCn1cc(NC(=O)NCc2ccccn2)c2ccccc21,val,8,1,1,218749 +pos,POS-C015414,COCCn1cc(NS(=O)(=O)c2cnc3c(c2)c(C)nn3C)cn1,val,5,1,1,72702 +pos,POS-C015422,COCCn1ccc(NC(=O)N2CCNC(=O)CC2c2ccccc2)n1,val,8,1,1,229479 +pos,POS-C015437,COCCn1nc(C)c(NC(=O)N2CCc3sccc3C2)c1C,val,8,1,1,149191 +pos,POS-C015440,COCCn1nc2c(c1C(=O)NCCc1nc(C)oc1C)C[C@H](C)O[C@@H]2C,val,8,1,1,271445 +pos,POS-C015442,COCCn1nnc2c1CCN(C(=O)c1cnc3ccccc3c1C)C2,val,8,1,1,257212 +pos,POS-C015450,COC[C@@H](NC(=O)OCc1ccccc1)C(=O)NCc1ccccc1,val,5,1,1,259331 +pos,POS-C015451,COC[C@@H](c1ccc(C(F)(F)F)cc1)N1CCN(C2(C)CCN(C(=O)c3c(C)ncnc3C)CC2)C[C@@H]1C,val,8,1,1,400699 +pos,POS-C015460,COC[C@H]1Cn2cc(-c3nc(Nc4ccnn4C)ncc3C)nc2C(=O)N1Cc1ccc(F)c(F)c1,val,4,1,1,365241 +pos,POS-C015468,COCc1cc(=O)n(CC(=O)Nc2ccc(Cl)cc2)c(N)n1,val,5,1,1,63216 +pos,POS-C015472,COCc1cc(=O)n2[nH]c(N3CCNCC3)nc2n1,val,13,1,1,17709 +pos,POS-C015475,COCc1cc(C)nc2sc(C(=O)Nc3cc(Br)cc4cccnc34)c(N)c12,val,5,1,1,276027 +pos,POS-C015484,COCc1ccc(C(=O)NC2CCCN(c3ccccc3F)C2)cc1,val,8,1,1,288980 +pos,POS-C015491,COCc1cccc(NC(=O)N2CCCCC2c2ccn[nH]2)c1,val,5,1,1,187664 +pos,POS-C015493,COCc1cccc(S(=O)(=O)N2CCC(O)(C(C)(C)C(=O)O)CC2)c1,val,5,1,1,195346 +pos,POS-C015495,COCc1ccccc1NS(=O)(=O)c1cccc2cc(C)cnc12,val,8,1,1,210440 +pos,POS-C015501,COCc1cn(-c2ccc(CNC(=O)CC(C)(C)C)cc2)nn1,val,8,1,1,470996 +pos,POS-C015510,COCc1cn(C2CCN(C(=O)Nc3c(F)cccc3F)C2)nn1,val,5,1,1,95551 +pos,POS-C015511,COCc1cnc(C2=NC(C)(C(C)C)C(=O)N2)c(C(=O)O)c1,val,8,1,1,103276 +pos,POS-C015512,COCc1cnc(OC)c(CN[C@@H]2CCN(c3cc(=O)n(C)c(=O)n3C)C2)c1,val,5,1,1,270660 +pos,POS-C015520,COCc1nc(C)cc(N2CC(c3n[nH]c(C)n3)C2)n1,val,7,1,1,49544 +pos,POS-C015532,COCc1nc2ccccc2n1CC(=O)NCC1CCCO1,val,8,1,1,145591 +pos,POS-C015535,COCc1nc2n(n1)CC(NC(=O)Nc1cnn(C)c1)CC2,val,5,1,1,452658 +pos,POS-C015541,COCc1ncc(C(=O)O)s1,val,8,1,1,430287 +pos,POS-C015550,COCc1nnc(NC(=O)CSc2ccc(C)cc2)s1,val,8,1,1,451740 +pos,POS-C015556,COCc1noc(C2CCCCN2C(=O)Cc2ccccc2Cl)n1,val,5,1,1,178640 +pos,POS-C015564,COCc1nsc(N2CCN(c3nc4ccccc4s3)CC2)n1,val,8,1,1,97627 +pos,POS-C015566,COCc1nsc(N2CCc3cc(OC)c(OC)cc3C2)n1,val,8,1,1,459317 +pos,POS-C015577,CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(COC(C)=O)CSC12)c1csc(N)n1,val,5,1,1,462290 +pos,POS-C015580,COP(=O)(OC)OC(c1ccc(Cl)cc1)P(=O)(OC)OC,val,5,1,1,448353 +pos,POS-C015584,CO[C@@H]([C@@H]1CCCN1)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1,val,16,1,1,236749 +pos,POS-C015591,CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@@](C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)(C(C)C)C1,val,8,1,1,371964 +pos,POS-C015596,CO[C@@H]1C[C@@H](COc2cccnc2)N(Cc2ccnn2C)C1,val,8,1,1,148928 +pos,POS-C015601,CO[C@@H]1C[C@H](c2nnc(C)o2)N(c2c(F)cc(C#N)cc2F)C1,val,8,1,1,87309 +pos,POS-C015631,CO[C@H]1CCCC[C@@H]1NC(=O)c1cccc(CC(=O)O)c1,val,8,1,1,147352 +pos,POS-C015638,CO[C@H]1C[C@@H](C(=O)N2CCCC2)N(S(=O)(=O)Cc2cc(C#N)ccc2F)C1,val,8,1,1,224040 +pos,POS-C015645,CO[C@H]1C[C@@H](CNC(=O)c2cnc3cnccc3c2)N(c2cc(C)ncn2)C1,val,8,1,1,288111 +pos,POS-C015658,COc1c(-c2ccc(O)c(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c2)oc2cc(O)cc(O)c2c1=O,val,8,1,1,486485 +pos,POS-C015659,COc1c(-c2ccc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)oc2cc(O)cc(O)c2c1=O,val,5,1,1,335046 +pos,POS-C015669,COc1c(C#N)cc(C#N)cc1OCCCN1Cc2ccccc2C1,val,5,1,1,280110 +pos,POS-C015695,COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)O)C(=O)OC2,val,10,1,1,181888 +pos,POS-C015698,COc1c(C)cc(CN(C)C(=O)c2n[nH]c3c2CCC3)cc1C,val,5,1,1,227377 +pos,POS-C015709,COc1c(C)cccc1C(=O)Nc1ccc2c(c1)NC(=O)CO2,val,10,1,2,466746 +pos,POS-C015712,COc1c(C)cnc(CN2CCC(C(F)(F)F)CC2)c1C,val,8,1,1,514604 +pos,POS-C015721,COc1c(C)ncnc1N1CCC(CN(C)C(C)C)CC1,val,8,1,1,521394 +pos,POS-C015722,COc1c(C)ncnc1N1CCN(CCO)CC1,val,8,1,1,32586 +pos,POS-C015737,COc1c(Cl)cc(Cl)cc1CNCC1CCNCC1,val,5,1,1,455090 +pos,POS-C015738,COc1c(Cl)cc(Cl)cc1CNCCN1CCOCC1,val,8,1,1,75071 +pos,POS-C015747,COc1c(NC(=O)C(=O)c2ccc(OCCN3CCOCC3)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O,val,8,1,1,498140 +pos,POS-C015762,COc1c(O)cc2c3c1-c1ccccc1C[C@H]3N(C)CC2,val,8,1,1,215373 +pos,POS-C015765,COc1c(O)cc2oc(-c3ccc(O)cc3)c(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(=O)c2c1O,val,8,1,1,414095 +pos,POS-C015772,COc1c(O)cc2oc3cc4c(c(O)c3c(=O)c2c1CC=C(C)C)CCC(C)(C)O4,val,8,1,1,367811 +pos,POS-C015775,COc1c(O)ccc(O)c1-c1cc(=O)c2c(O)cc(O)c(OC)c2o1,val,8,1,1,160800 +pos,POS-C015778,COc1c(O)ccc2c(=O)c3c(OC)cccc3oc12,val,8,1,1,84714 +pos,POS-C015783,COc1c(OC)c(O)c2c3c(cc4ccccc42)NC(=O)c13,val,8,1,1,158300 +pos,POS-C015787,COc1c(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc2oc(-c3ccc(O)cc3)c(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(=O)c2c1O,val,8,1,1,419665 +pos,POS-C015794,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c2c(=O)cc(-c3ccccc3)oc12,val,5,1,1,489919 +pos,POS-C015798,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c1O,val,8,1,1,335079 +pos,POS-C015806,COc1c/c(=C2\C=c3ccccc3=N2)[nH]/c1=C\c1[nH]c(C)cc1C,val,8,1,1,538057 +pos,POS-C015812,COc1c2c(c(C)c3c1C(=O)OC3)OC1(C)CC(O)C34OC(OC)(OC3(C)C)C(O)CC4(C)C1C2,val,4,1,1,389109 +pos,POS-C015820,COc1c2c(c(OC)c3oc(=O)ccc13)OC(C)(C)C=C2,val,8,1,1,129045 +pos,POS-C015823,COc1c2c(cc3c1OCO3)CCN(C)C2,val,8,1,1,28383 +pos,POS-C015824,COc1c2c(cc3ccc(=O)oc13)C=CC(C)(C)O2,val,8,1,1,88756 +pos,POS-C015826,COc1c2c(cc3oc(C)cc(=O)c13)O[C@H](C(C)(C)O)C2,val,8,1,1,136304 +pos,POS-C015828,COc1c2c(cc3oc(C)cc(=O)c13)O[C@H](C(C)(C)O[C@@H]1O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]1O)C2,val,8,1,1,396058 +pos,POS-C015829,COc1c2c(cc3oc(CO)cc(=O)c13)O[C@H](C(C)(C)O)C2,val,5,1,1,136323 +pos,POS-C015830,COc1c2c(cc3oc(CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(=O)c13)O[C@H](C(C)(C)O)C2,val,8,1,1,343725 +pos,POS-C015842,COc1c2ccoc2c(OC[C@@H](O)C(C)(C)O)c2oc(=O)ccc12,val,5,1,1,173718 +pos,POS-C015844,COc1c2ccoc2cc2oc(=O)ccc12,val,5,1,1,34853 +pos,POS-C015845,COc1c2ccoc2cc2oc(C)cc(=O)c12,val,8,1,1,36301 +pos,POS-C015848,COc1c2ccoc2nc2c(OC)c(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3OC(C)=O)ccc12,val,8,1,1,395215 +pos,POS-C015850,COc1c2occc2c(OC)c2c(=O)cc(C)oc12,val,8,1,1,58485 +pos,POS-C015853,COc1c[nH]c(=O)c2ccccc12,val,8,1,1,9695 +pos,POS-C015863,COc1cc(-c2cc(=O)c3c(O)c(C4OC(CO)C(O)C(OC5OC(CO)C(O)C(O)C5OC5OC(CO)C(O)C(O)C5O)C4OC(=O)/C=C/c4ccc(O)c(O)c4)c(O)cc3o2)ccc1O,val,5,1,1,421600 +pos,POS-C015869,COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O,val,5,1,1,334965 +pos,POS-C015876,COc1cc(-c2ccc(-n3nc(-c4ccccc4)n[n+]3-c3ccc([N+](=O)[O-])cc3)c(OC)c2)ccc1-n1nc(-c2ccccc2)n[n+]1-c1ccc([N+](=O)[O-])cc1,val,5,1,1,499524 +pos,POS-C015887,COc1cc(-c2coc3cc(O)ccc3c2=O)ccc1O,val,8,1,1,118086 +pos,POS-C015917,COc1cc(-c2oc3cc(O)cc(OC)c3c(=O)c2O)ccc1O,val,8,1,1,160748 +pos,POS-C015921,COc1cc(-n2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)ccc1OCCN1CCCC1,val,8,1,1,375322 +pos,POS-C015956,COc1cc(/C=C/CCCN2CCCN(CCC/C=C/c3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1OC,val,8,1,1,413415 +pos,POS-C015958,COc1cc(/C=C/c2ccc(O)cc2)oc(=O)c1,val,5,1,1,58480 +pos,POS-C015959,COc1cc(/C=C/c2ccc(OC)c(OC)c2)oc(=O)c1,val,8,1,1,129071 +pos,POS-C015961,COc1cc(/C=C/c2ccccc2)oc(=O)c1,val,8,1,1,58412 +pos,POS-C015969,COc1cc(/C=N/NC(=O)N/N=C/c2cc(Cl)c(OC)c(OC)c2)cc(Cl)c1OC,val,8,1,1,251282 +pos,POS-C015977,COc1cc(/C=N/n2cnnc2)ccc1OC(=O)c1cccs1,val,8,1,1,84380 +pos,POS-C015985,COc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)NCCC(c1ccccc1)c1ccccc1,val,8,1,1,552006 +pos,POS-C015988,COc1cc(=O)n(-c2ccccc2)cc1C(=O)NC(c1ccccc1)c1ccccc1,val,5,1,1,383641 +pos,POS-C015989,COc1cc(=O)n(-c2ccccc2)cc1C(=O)NCCn1cccc1,val,8,1,1,533673 +pos,POS-C015991,COc1cc(=O)n(-c2ccccc2)nc1C(=O)N1CCC(C)CC1,val,8,1,1,221334 +pos,POS-C015995,COc1cc(=O)n(C)cc1C(=O)N(C)C1CN(c2ccccn2)C1,val,5,1,1,469484 +pos,POS-C016016,COc1cc(C(=O)COCC(=O)c2cc(OC)c(C)cc2OC)c(OC)cc1C,val,1,1,1,341701 +pos,POS-C016025,COc1cc(C(=O)N/N=C/c2ccsc2C)cc(OC)c1OC,val,8,1,1,135230 +pos,POS-C016036,COc1cc(C(=O)N2CCCC(C(=O)N3CCCC3)C2)ncn1,val,8,1,1,149370 +pos,POS-C016052,COc1cc(C(=O)NC2CCC(C)CC2)cc(OC)c1OC,val,8,1,1,195281 +pos,POS-C016085,COc1cc(C(=O)Nc2ccc(-c3cn4ccc(C)nc4n3)cc2)cc(OC)c1OC,val,8,1,1,491953 +pos,POS-C016090,COc1cc(C(=O)Nc2ccc3ccccc3c2)cc(OC)c1OC,val,8,1,1,281041 +pos,POS-C016119,COc1cc(C(=O)OCCCCN=C(N)N)cc(OC)c1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O,val,8,1,1,300009 +pos,POS-C016122,COc1cc(C(=O)OCc2cc(-c3ccco3)on2)cc(OC)c1OC,val,5,1,1,472527 +pos,POS-C016129,COc1cc(C(C)(O)C2OC(=O)CC2C)oc(=O)c1C,val,5,1,1,72760 +pos,POS-C016139,COc1cc(C(C)CC(=O)O)oc(=O)c1,val,5,1,1,3058 +pos,POS-C016140,COc1cc(C(C)NC(=O)c2ccc(C)nn2)ccc1S(C)(=O)=O,val,5,1,1,139279 +pos,POS-C016147,COc1cc(C(N)=O)nc(-c2ccccn2)c1O,val,8,1,1,22706 +pos,POS-C016148,COc1cc(C(NC(C)=O)C(C)C)oc(=O)c1,val,8,1,1,506191 +pos,POS-C016153,COc1cc(C)c(C(=O)NC2C(C)OC(OC3CCC(C)C4C3C=C(C)C3C(C)=CCCC(C)=CC5(C)C=C(C(=O)O)C(C)CC56OC(=O)/C(=C(\O)C34C)C6=O)C(O)C2(C)O)c(O)c1,val,8,1,1,500261 +pos,POS-C016159,COc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)Oc3cc(C)c(C(=O)NC(C)C(=O)O)c(O)c3)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(C)=O)c2)c(O)c1,val,8,1,1,555444 +pos,POS-C016176,COc1cc(C)c2c(=O)c(Oc3ccccc3)c(C(F)(F)F)oc2c1,val,5,1,1,199028 +pos,POS-C016178,COc1cc(C)c2c(N)c(C(=O)c3ccc(Cl)cc3)oc2n1,val,5,1,1,461187 +pos,POS-C016181,COc1cc(C)c2c(Oc3cccc(C(F)(F)F)c3)c(OC)cc(NC(C)CCCN)c2n1,val,13,1,1,368539 +pos,POS-C016184,COc1cc(C)cc(CNC(=O)N2CCOCC2)c1,val,16,1,1,511070 +pos,POS-C016189,COc1cc(C)ccc1C(=O)N/N=C/c1cccc2ccccc12,val,8,1,1,481918 +pos,POS-C016192,COc1cc(C)cnc1C(=O)N1CCN(c2cccc(F)c2)CC1C,val,8,1,1,258344 +pos,POS-C016201,COc1cc(C)nc(N2CCN(Cc3c(C)noc3C)CC2)n1,val,8,1,1,151486 +pos,POS-C016203,COc1cc(C)nc(OC)c1SCc1ccccc1,val,8,1,1,97732 +pos,POS-C016210,COc1cc(C2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](COC(=O)CC(C)(O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)cc3O2)ccc1O,val,8,1,1,414055 +pos,POS-C016211,COc1cc(C2CC(=O)c3cnc(N)nc3C2)cc(OC)c1OC,val,8,1,1,176327 +pos,POS-C016213,COc1cc(C2NC(=S)NC(c3ccccc3)=C2C(C)=O)cc(Br)c1OCC(N)=O,val,5,1,1,307748 +pos,POS-C016219,COc1cc(C2Oc3c(OC)cc(/C=C/C(=O)OC4CC(O)(C(=O)O)CC(O)C4O)cc3C2CO)ccc1O,val,5,1,1,393306 +pos,POS-C016233,COc1cc(CC(=O)Nc2cccc3c2CCNC3=O)ccc1C,val,5,1,1,252523 +pos,POS-C016234,COc1cc(CC(Oc2ccc3ccc(=O)oc3c2)C(=O)O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1O,val,5,1,1,377710 +pos,POS-C016235,COc1cc(CCC(=O)NCC(c2ccc(F)cc2)c2c[nH]c3ccccc23)on1,val,5,1,1,350762 +pos,POS-C016236,COc1cc(CCC(=O)NCC(c2ccccc2)c2c[nH]c3ccccc23)on1,val,5,1,1,492060 +pos,POS-C016238,COc1cc(CCC(O)CC(O)CCc2ccccc2)ccc1O,val,5,1,1,297292 +pos,POS-C016250,COc1cc(CCc2ccccc2O)cc(OC)c1OC,val,5,1,1,181875 +pos,POS-C016255,COc1cc(CN2CCCC(N(C)c3ncc(C)cn3)C2)cc(OC)c1,val,8,1,1,299278 +pos,POS-C016261,COc1cc(CN2CCNC(=O)C2CC(=O)O)cc(OC)c1,val,13,1,2,106121 +pos,POS-C016279,COc1cc(CNC(=O)c2ncc(F)cc2C)cc(OC)c1OC,val,5,1,1,523906 +pos,POS-C016289,COc1cc(CNC2CN3CCC2CC3)ccc1OCc1c(F)cccc1Cl,val,8,1,1,340470 +pos,POS-C016292,COc1cc(CNCCOc2ccccn2)cc(OC)c1OC,val,8,1,1,187263 +pos,POS-C016295,COc1cc(CNCc2ccncc2)cc(Br)c1OC,val,8,1,1,94850 +pos,POS-C016299,COc1cc(CNc2nn[nH]n2)cc(Br)c1OC,val,5,1,1,2294 +pos,POS-C016305,COc1cc(CS(=O)(=O)c2nc3ccccc3n2CC(=O)N2CC(C)OC(C)C2)cc(OC)c1,val,5,1,1,369461 +pos,POS-C016311,COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC,val,24,1,1,72365 +pos,POS-C016324,COc1cc(Cl)cc2c1OC=CC(C(=O)Nc1ccc(NC(C)=O)cc1)=C2,val,4,1,1,276197 +pos,POS-C016327,COc1cc(Cl)ccc1C(=O)N1C[C@H]2CC(NC(=O)c3ccccc3)[C@@H]1C2,val,8,1,1,310131 +pos,POS-C016333,COc1cc(Cl)nnc1N,val,16,1,1,427570 +pos,POS-C016337,COc1cc(F)c(F)c(Nc2ccc(I)cc2F)c1NS(=O)(=O)C1(C[C@H](O)CO)CC1,val,8,1,1,251689 +pos,POS-C016357,COc1cc(N2CC(CNC(=O)c3ccccc3)OC2=O)cc(OC)c1OC,val,8,1,1,287343 +pos,POS-C016361,COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1N,val,10,1,2,197079 +pos,POS-C016377,COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C1CCC1)C(=O)N(c1c(C)cccc1C)C2,val,4,1,1,406610 +pos,POS-C016381,COc1cc(N2CCN(CCOc3ccccc3)CC2=O)ccn1,val,8,1,1,221288 +pos,POS-C016389,COc1cc(N2CCN(c3ccn4nccc4n3)CC2)ncn1,val,8,1,1,513773 +pos,POS-C016395,COc1cc(N2CCOCC2)ccc1NC(=O)c1csc(-c2cccnc2)n1,val,8,1,1,283377 +pos,POS-C016402,COc1cc(NC(=O)C2CC3CCC2C3)c(OC)cc1Cl,val,10,1,1,141499 +pos,POS-C016403,COc1cc(NC(=O)C2CC=CC2)ccc1C(=O)O,val,5,1,1,64952 +pos,POS-C016408,COc1cc(NC(=O)C2CCN(S(=O)(=O)c3cn(C(C)C)cn3)CC2)cc(OC)c1,val,8,1,1,540616 +pos,POS-C016413,COc1cc(NC(=O)COc2cc3oc(=O)c(C)c(C)c3cc2Cl)cc(OC)c1OC,val,8,1,1,333563 +pos,POS-C016417,COc1cc(NC(=O)CSc2nnc(-c3ccoc3C)o2)cc(OC)c1,val,8,1,1,168279 +pos,POS-C016418,COc1cc(NC(=O)Cc2ccc(OC)c(OC)c2)ncn1,val,5,1,1,96976 +pos,POS-C016419,COc1cc(NC(=O)Cc2cccs2)cc(-n2cnnn2)c1,val,5,1,1,59793 +pos,POS-C016425,COc1cc(NC(=O)N2CCC(O)CC(C)(C)C2)ccn1,val,8,1,1,112395 +pos,POS-C016428,COc1cc(NC(=O)N2CCN(C3CCOCC3)C[C@H]2C)ccn1,val,8,1,1,195929 +pos,POS-C016429,COc1cc(NC(=O)N2CCN(c3ccncc3)CC2)ccc1Cl,val,8,1,1,174209 +pos,POS-C016447,COc1cc(NC(=O)c2cc(N3CCOCC3)ncn2)cc(OC)c1,val,8,1,1,181214 +pos,POS-C016454,COc1cc(NC(=O)c2ccccn2)ccc1Cl,val,5,1,1,36497 +pos,POS-C016463,COc1cc(NC(=S)NCCc2ccc(F)cc2)cc(OC)c1,val,8,1,1,468608 +pos,POS-C016464,COc1cc(NC(=S)NCc2cccnc2)c(OC)cc1Cl,val,5,1,1,457151 +pos,POS-C016469,COc1cc(NCC(O)CS(=O)(=O)O)cc(OC)c1,val,5,1,1,18377 +pos,POS-C016473,COc1cc(NS(=O)(=O)c2c(C)c(C)cc(C)c2C)cc(OC)c1,val,5,1,1,476004 +pos,POS-C016478,COc1cc(NS(=O)(=O)c2ccc(N)cc2)ncn1,val,13,1,1,13717 +pos,POS-C016479,COc1cc(NS(=O)(=O)c2ccc3c(c2)OCCO3)ccc1N1CCCCC1=O,val,8,1,1,287373 +pos,POS-C016489,COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)NC(=O)C(C)(C)O4)n2)cc(OC)c1OC,val,8,1,1,490135 +pos,POS-C016500,COc1cc(O)c(C(=O)O)c(-c2c(C)cc(C(=O)O)oc2=O)c1,val,4,1,1,84844 +pos,POS-C016505,COc1cc(O)c(CC=C(C)C)c2c1C(=O)CC(c1ccc(O)cc1)O2,val,8,1,1,314767 +pos,POS-C016507,COc1cc(O)c(CCO)c2c1C(=O)C[C@@H](C)O2,val,5,1,1,46290 +pos,POS-C016514,COc1cc(O)c2c(=O)c(O)c(-c3ccc(O)cc3)oc2c1,val,5,1,1,461127 +pos,POS-C016525,COc1cc(O)c2c(=O)c(OC3OC(CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H]4O)C(O)C(O)C3O)c(-c3ccc(O)cc3)oc2c1,val,5,1,1,414063 +pos,POS-C016526,COc1cc(O)c2c(=O)c(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(-c3ccc(O)c(O)c3)oc2c1OC(C)=O,val,5,1,1,365991 +pos,POS-C016546,COc1cc(O)c2c(=O)cc(C)oc2c1,val,6,1,1,504055 +pos,POS-C016554,COc1cc(O)cc(O)c1C(=O)/C=C/c1ccc(O)cc1,val,5,1,1,122168 +pos,POS-C016556,COc1cc(O)cc(O)c1CCC(=O)c1ccc(O)cc1,val,5,1,1,129066 +pos,POS-C016561,COc1cc(O)cc2oc3cc(O)ccc3c(=O)c12,val,5,1,1,55854 +pos,POS-C016563,COc1cc(O)cc2occ(-c3ccc(O)cc3O)c(=O)c12,val,5,1,1,461066 +pos,POS-C016566,COc1cc(O)ccc1C(=O)/C=C/c1ccc(O)cc1,val,16,1,2,121984 +pos,POS-C016567,COc1cc(O)ccc1C1Nc2ccccc2-c2cc(C)nn21,val,5,1,1,206974 +pos,POS-C016573,COc1cc(OC)c(/C=C/S(=O)(=O)Cc2ccc(OC)c(OP(=O)(O)O)c2)c(OC)c1,val,8,1,1,263608 +pos,POS-C016592,COc1cc(OC)c(NC(=O)c2cccc3ccccc23)cc1Cl,val,5,1,1,241111 +pos,POS-C016594,COc1cc(OC)c(OC)cc1/C=N/NC(=O)Cc1cccs1,val,7,1,1,135202 +pos,POS-C016598,COc1cc(OC)c(OC)cc1CNCC1OCCc2ccccc21,val,8,1,1,296095 +pos,POS-C016607,COc1cc(OC)c2c(=O)cc(-c3cc(OC)c(OC)c(OC)c3)oc2c1,val,8,1,1,482507 +pos,POS-C016614,COc1cc(OC)c2c(=O)nc(-c3cc(C)c(OCCO)c(C)c3)[nH]c2c1,val,5,1,1,483441 +pos,POS-C016615,COc1cc(OC)c2c(=O)oc(CC(C)O)cc2c1,val,5,1,1,67733 +pos,POS-C016620,COc1cc(OC)c2c(C)c(CC(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)c(=O)oc2c1,val,5,1,1,375888 +pos,POS-C016622,COc1cc(OC)c2c(c1)OC(c1ccc(OC)c(OC)c1)C(O)C2,val,5,1,1,260979 +pos,POS-C016635,COc1cc(OC)cc(-n2c(N)c(-c3nc4ccccc4n3C)c3nc4ccccc4nc32)c1,val,6,1,1,383732 +pos,POS-C016637,COc1cc(OC)cc(C(=O)N(C)C2CN(c3ccc(C)nn3)C2)c1,val,8,1,1,225922 +pos,POS-C016649,COc1cc(OC)cc(C(=O)NCC(c2ccco2)c2ccco2)c1,val,8,1,1,251066 +pos,POS-C016651,COc1cc(OC)cc(C(=O)NCC2(O)CCc3ccccc3C2)c1,val,5,1,1,291395 +pos,POS-C016655,COc1cc(OC)cc(C(=O)NCCCS(=O)(=O)N2CCN(c3ccccc3)CC2)c1,val,8,1,1,344541 +pos,POS-C016657,COc1cc(OC)cc(C(=O)NCCOc2ccc(-c3cccs3)nn2)c1,val,5,1,1,249640 +pos,POS-C016661,COc1cc(OC)cc(C(=O)NCc2ccc(-c3ccoc3)nc2)c1,val,8,1,1,246640 +pos,POS-C016662,COc1cc(OC)cc(C(=O)NCc2ccnc(N3CCCC3)n2)c1,val,8,1,1,225930 +pos,POS-C016668,COc1cc(OC)cc(C(=O)Nc2ccc3c(c2)COC3=O)c1,val,5,1,1,466341 +pos,POS-C016690,COc1cc(OC)nc(NC(=O)Cc2c(Cl)cccc2Cl)n1,val,5,1,1,58702 +pos,POS-C016700,COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(CCC(=O)OC[C@H]2O[C@@H](Oc3cc(OC)c(C4OC(=O)C(C)(O)C4O)cc3CCC(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)cc1C1OC(=O)C(C)(O)C1O,val,2,1,1,420722 +pos,POS-C016701,COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(-c3ccc(O)c(O)c3)cc(=O)oc2c1,val,5,1,1,334904 +pos,POS-C016706,COc1cc(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1,val,8,1,1,552395 +pos,POS-C016709,COc1cc(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c2c(O)c3c(=O)cc(C)oc3cc2c1,val,8,1,1,394933 +pos,POS-C016718,COc1cc(S(=O)(=O)N2CCN(c3cc(-n4ccnc4C)ncn3)CC2)c(C)cc1C,val,6,1,1,543343 +pos,POS-C016729,COc1cc([C@@H]2c3cc4c(cc3C[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O,val,5,1,1,309804 +pos,POS-C016731,COc1cc([C@@H]2c3cc4c(cc3[C@@H](O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC,val,8,1,1,335183 +pos,POS-C016737,COc1cc([C@H]2Oc3c(OC)cc4ccc(=O)oc4c3O[C@@H]2CO)ccc1O,val,8,1,1,278956 +pos,POS-C016752,COc1cc2c(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)cc3oc2cc1O,val,8,1,1,283782 +pos,POS-C016754,COc1cc2c(=O)c3c(O)c([C@@H]4O[C@H](CO[C@@H]5OC[C@](O)(CO)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)c(O)cc3oc2cc1O,val,8,1,1,495173 +pos,POS-C016758,COc1cc2c(NC3CCN(C(C)C)CC3)nc(N3CCC(F)(F)CC3)nc2cc1OCCCN1CCCC1,val,5,1,1,404419 +pos,POS-C016765,COc1cc2c(N[C@H](C)c3ccccn3)c(C(N)=O)cnc2cc1Cl,val,8,1,1,205888 +pos,POS-C016792,COc1cc2c(c3c1C(=O)CC(c1ccccc1)O3)C1C(O2)C1(C)C,val,8,1,1,309726 +pos,POS-C016800,COc1cc2c(cc1C(=O)NCCc1c[nH]c3ccccc13)OCCCO2,val,8,1,1,542209 +pos,POS-C016802,COc1cc2c(cc1CC=C(C)C)C(=O)C[C@@H](c1ccc(O)cc1)O2,val,13,1,1,487096 +pos,POS-C016806,COc1cc2c(cc1F)CCC2NC(=O)Cn1c(C)nc2ccccc2c1=O,val,8,1,1,308197 +pos,POS-C016808,COc1cc2c(cc1N1C[C@@H](C)N[C@@H](C)C1)N(C(=O)c1ccc(-c3ccc(-c4noc(C)n4)cc3C)cc1)CC2,val,6,1,1,410561 +pos,POS-C016817,COc1cc2c(cc1O)C1(OC)Cc3ccc4c(c3C1N(C)CC2)OCO4,val,8,1,1,316681 +pos,POS-C016828,COc1cc2c(cc1O)[C@H](Cc1ccc(O)cc1)NCC2,val,8,1,1,177993 +pos,POS-C016836,COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2,val,32,1,1,369858 +pos,POS-C016844,COc1cc2c(cc1OC)C(CC(=O)O)NCC2,val,8,1,1,47921 +pos,POS-C016846,COc1cc2c(cc1OC)C(NC(=O)c1cc(C(C)C)[nH]n1)CC2,val,5,1,1,228473 +pos,POS-C016862,COc1cc2c(cc1OC)C1Oc3c(cc(OC)c(OC)c3OC)C1CO2,val,8,1,1,288427 +pos,POS-C016863,COc1cc2c(cc1OC)CC(=O)N(CCC(=O)NC(c1nc3ccccc3[nH]1)C(C)C)C=C2,val,8,1,1,387302 +pos,POS-C016877,COc1cc2c(cc1OC)CN(C(=O)c1cc3c(nn1)CCCC3)CC2,val,8,1,1,289792 +pos,POS-C016878,COc1cc2c(cc1OC)CN(C(=O)c1cccc(C)c1C)CC2,val,8,1,1,291128 +pos,POS-C016881,COc1cc2c(cc1OC)CN(C1CCN(C3CC3)C1=O)CC2,val,5,1,1,230873 +pos,POS-C016883,COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cc(OC)c(OC)cc3NC(=O)c3cnc4ccccc4c3)cc1)CC2,val,10,1,1,417715 +pos,POS-C016884,COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cccc4c(=O)c5cccc(OC)c5[nH]c34)cc1)CC2,val,13,1,1,413709 +pos,POS-C016887,COc1cc2c(cc1OC)CN(Cc1cn3ccccc3n1)CC2,val,8,1,1,256072 +pos,POS-C016891,COc1cc2c(cc1OC)CN(c1ccc3nnc(C)n3n1)CC2,val,8,1,1,177515 +pos,POS-C016894,COc1cc2c(cc1OC)CN(c1cnc3ccccc3n1)CC2,val,5,1,1,249391 +pos,POS-C016909,COc1cc2c(cc1OC)[C@@H]1[C@H](O)[C@@H](OC)C=C3CCN(C2)[C@H]31,val,8,1,1,229882 +pos,POS-C016916,COc1cc2c(cc1OCCCN1CCCC1)N=C(N)C21CCC1,val,5,1,1,270098 +pos,POS-C016930,COc1cc2cc(Oc3ccc4ccc(=O)oc4c3)c(=O)oc2cc1OC1OC(COC(=O)CC(C)(O)CC(=O)O)C(O)C(O)C1O,val,8,1,1,408649 +pos,POS-C016945,COc1cc2ccc(=O)oc2cc1O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](OC(C)=O)[C@H]1O,val,8,1,1,370691 +pos,POS-C016948,COc1cc2ccccc2cc1C(=O)N1CC(n2nccn2)C1,val,8,1,1,467113 +pos,POS-C016960,COc1cc2nc(N(C)CCCNC(=O)C3CCCO3)nc(N)c2cc1OC,val,29,1,1,270671 +pos,POS-C016965,COc1cc2nc(N3CCN(C(=O)OCc4ccccc4)[C@H](C(=O)NC(C)(C)C)C3)nc(N)c2cc1OC,val,6,1,1,395410 +pos,POS-C016970,COc1cc2nc(NC3CC3)nc(NC3CCN(C(C)C)CC3)c2cc1OC,val,5,1,1,326522 +pos,POS-C016977,COc1cc2nccc(Nc3cccc(Oc4ccccc4)c3)c2cc1OC,val,6,1,1,349155 +pos,POS-C016980,COc1cc2nccc(Oc3ccc(NC(=O)NC4CC4)c(Cl)c3)c2cc1C(N)=O,val,28,1,1,306414 +pos,POS-C016981,COc1cc2nccc(Oc3ccc(NC(=O)Nc4cc(C)on4)c(Cl)c3)c2cc1OC,val,20,1,1,330007 +pos,POS-C016984,COc1cc2nccc(Oc3ccc(NC(=O)c4cn(C(C)C)c(=O)n(-c5ccc(F)cc5)c4=O)cc3F)c2cc1OC,val,4,1,1,408294 +pos,POS-C016985,COc1cc2ncn(-c3cc(OCc4ccccc4C(F)(F)F)c(C(N)=O)s3)c2cc1OC,val,9,1,1,489066 +pos,POS-C017000,COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1,val,16,1,1,490258 +pos,POS-C017016,COc1cc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c(O)c1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,val,8,1,1,334957 +pos,POS-C017031,COc1cc2oc(=O)ccc2c(OC)c1C[C@H](O)C(C)(C)O,val,5,1,1,144623 +pos,POS-C017046,COc1ccc(-c2c(-c3ccc(C#N)c(F)c3)nc(N3CCC(N)CC3)n(C)c2=O)cc1F,val,8,1,1,364375 +pos,POS-C017052,COc1ccc(-c2c(C)nn3c2NC(=O)CCC3=O)cc1S(=O)(=O)N1CCOCC1,val,8,1,1,260594 +pos,POS-C017070,COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1,val,8,1,1,351679 +pos,POS-C017071,COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1,val,8,1,1,547122 +pos,POS-C017074,COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](OC(C)=O)[C@H]5OC(C)=O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1,val,8,1,1,554699 +pos,POS-C017078,COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1,val,6,1,1,118029 +pos,POS-C017085,COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)cc3o2)cc1,val,7,1,1,489977 +pos,POS-C017101,COc1ccc(-c2cc(=O)n3c4ccccc4n(CC(=O)Nc4ccc5c(c4)OCO5)c3n2)cc1,val,5,1,1,383346 +pos,POS-C017107,COc1ccc(-c2cc(C(=O)Nc3cnn(C)c3)n(C)n2)cc1,val,8,1,1,131857 +pos,POS-C017109,COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N(C)Cc4cnn(C)c4C)cc3n2)cc1OC,val,8,1,1,352067 +pos,POS-C017110,COc1ccc(-c2cc(C(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1F,val,4,1,1,159310 +pos,POS-C017111,COc1ccc(-c2cc(C(O)C3CCCCN3)c3ccccc3n2)cc1,val,8,1,1,337450 +pos,POS-C017117,COc1ccc(-c2cc(Nc3ccnc(N4CCOCC4)n3)on2)cc1,val,8,1,1,529754 +pos,POS-C017126,COc1ccc(-c2cc3nc4c(c(=O)n3[nH]2)CCN(C(=O)NCC2CCCO2)C4)cc1,val,5,1,1,340159 +pos,POS-C017128,COc1ccc(-c2cc3nc4c(c(=O)n3[nH]2)CCN(S(=O)(=O)c2cccs2)C4)cc1,val,5,1,1,481971 +pos,POS-C017152,COc1ccc(-c2ccc(N3CCN(C(=O)c4cccc(F)c4)CC3)nn2)cc1,val,8,1,1,332677 +pos,POS-C017159,COc1ccc(-c2ccc3ncc4c(c3c2)n(-c2ccc(N3CCNCC3)c(C(F)(F)F)c2)c(=O)n4C)cn1,val,5,1,1,397931 +pos,POS-C017160,COc1ccc(-c2cccc(C(=O)N(C)C)c2)cc1S(=O)(=O)Nc1cccc(NCCNC(=O)c2cccc(C)c2)c1,val,8,1,1,410533 +pos,POS-C017164,COc1ccc(-c2ccnc(-c3ccc(C(N)=O)cc3)n2)cc1,val,8,1,1,527597 +pos,POS-C017173,COc1ccc(-c2cn3c(CC(=O)Nc4ccc(OC)c(Cl)c4)csc3n2)cc1,val,6,1,1,304901 +pos,POS-C017176,COc1ccc(-c2cnc(C(=O)NCc3cccs3)o2)cc1,val,5,1,1,121203 +pos,POS-C017219,COc1ccc(-c2n[nH]c(C)c2-c2ccccc2OC)c(O)c1,val,8,1,1,210390 +pos,POS-C017229,COc1ccc(-c2nc(C)c(Cl)c(OCCCN3CCCCC3)n2)cc1,val,8,1,1,296142 +pos,POS-C017238,COc1ccc(-c2nc(CCn3c(C)nc4ccccc43)no2)cc1,val,8,1,1,247015 +pos,POS-C017240,COc1ccc(-c2nc(CNC(=O)C3CCOC3)no2)cc1,val,8,1,1,97012 +pos,POS-C017245,COc1ccc(-c2nc(N3CCCC(C)C3)c3ccccc3n2)cc1,val,5,1,1,315552 +pos,POS-C017246,COc1ccc(-c2nc(N3CCN(C4CCCCC4)CC3)c3ccccc3n2)cc1,val,6,1,1,379914 +pos,POS-C017247,COc1ccc(-c2nc(N3CCN(CCO)CC3)c3c4c(sc3n2)CCCC4)cc1,val,8,1,1,357901 +pos,POS-C017248,COc1ccc(-c2nc(N3CCOCC3)c3sc(CN(C)c4ncc(C(=O)NO)cn4)cc3n2)cn1,val,6,1,1,354128 +pos,POS-C017265,COc1ccc(-c2ncc(C(=O)O)s2)cc1,val,8,1,1,21360 +pos,POS-C017268,COc1ccc(-c2ncnc(N3CC(N(C)S(=O)(=O)c4c(C)n[nH]c4C)C3)c2F)cc1,val,8,1,1,289193 +pos,POS-C017270,COc1ccc(-c2ncnc(N3CCN(C(=O)NC4CCOCC4)CC3)c2F)cc1,val,8,1,1,487957 +pos,POS-C017272,COc1ccc(-c2ncnc(N3CCN(Cc4c5c(nn4C)CCCC5)CC3)c2F)cc1,val,16,1,2,369351 +pos,POS-C017273,COc1ccc(-c2ncnc(N3CCN(Cc4nc5ccccc5[nH]4)CC3)c2F)cc1,val,5,1,1,352284 +pos,POS-C017274,COc1ccc(-c2ncnc(N3CCN(S(=O)(=O)c4cccnc4)CC3)c2F)cc1,val,4,1,1,281960 +pos,POS-C017275,COc1ccc(-c2ncnc(N3CCN(c4nccn5nc(C)cc45)CC3)c2F)cc1,val,5,1,1,333900 +pos,POS-C017277,COc1ccc(-c2nnc(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3Cl)o2)cc1,val,8,1,1,538766 +pos,POS-C017288,COc1ccc(-c2nnc(N3CCCCC3)c3ccccc23)cc1,val,11,1,1,538884 +pos,POS-C017291,COc1ccc(-c2nnc(SC)n2-c2ccccc2)cc1OC,val,8,1,1,167386 +pos,POS-C017298,COc1ccc(-c2nnc3n2CCN(C(=O)C2CCCNC2)C3)cc1,val,5,1,1,229390 +pos,POS-C017299,COc1ccc(-c2nnc3n2CCN(Cc2cn(C)nc2C)C3)cc1,val,8,1,1,226269 +pos,POS-C017302,COc1ccc(-c2nnc3sc(Cc4cccs4)nn23)cc1,val,8,1,1,84401 +pos,POS-C017303,COc1ccc(-c2noc(-c3cc(-c4cccnc4)on3)n2)cc1,val,8,1,1,157025 +pos,POS-C017305,COc1ccc(-c2noc(-c3cc4ccccc4oc3=O)n2)cc1,val,5,1,1,198420 +pos,POS-C017308,COc1ccc(-c2noc(C(C)N3CCC4(CCNC4)C3)n2)cc1,val,8,1,1,476427 +pos,POS-C017316,COc1ccc(-c2noc(C3CCc4[nH]ncc4C3)n2)cn1,val,8,1,1,512974 +pos,POS-C017337,COc1ccc(-c2oc3c4c(cc(O)c3c(=O)c2O)OC(C)(C)CC4)cc1,val,5,1,1,486641 +pos,POS-C017374,COc1ccc(-n2cnc3cc(NCc4ccc(C(C)C)cc4)ccc32)cc1,val,12,1,1,548915 +pos,POS-C017380,COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(N4CCCCC4=O)cc2)CC3)cc1,val,16,1,1,376873 +pos,POS-C017391,COc1ccc(-n2nnc(C(=O)O)c2-c2ccccc2)cc1OC,val,8,1,1,522415 +pos,POS-C017400,COc1ccc(/C(C)=N/NC(=O)Nc2ccccc2)c(OC)c1,val,8,1,1,175876 +pos,POS-C017404,COc1ccc(/C(CC2OC(=O)c3ccccc32)=N/NC(N)=O)cc1,val,5,1,1,207578 +pos,POS-C017406,COc1ccc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(OC)c(OC)c2)cc1OC,val,5,1,1,354274 +pos,POS-C017410,COc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1OC,val,20,1,1,208373 +pos,POS-C017411,COc1ccc(/C=C/C(=O)OC[C@H]2O[C@@H](OC(CCc3ccc(O)cc3)CC(=O)CCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)cc1OC,val,5,1,1,499108 +pos,POS-C017413,COc1ccc(/C=C/C(=O)c2c(O)cc(OC)cc2OC)cc1,val,21,1,1,473358 +pos,POS-C017414,COc1ccc(/C=C/C(=O)c2c(O)cc(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc2OC)cc1O,val,5,1,1,403605 +pos,POS-C017426,COc1ccc(/C=C/c2cc(OC)cc(OC)c2)cc1,val,5,1,1,173568 +pos,POS-C017427,COc1ccc(/C=C2\CCCN=C2c2cccnc2)c(OC)c1,val,8,1,1,252165 +pos,POS-C017430,COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1O,val,5,1,1,219893 +pos,POS-C017435,COc1ccc(/C=N/NC(=O)CCc2nc3ccccc3[nH]2)cc1,val,9,1,1,473224 +pos,POS-C017447,COc1ccc(/C=N/NC(=O)c2sc(N)nc2C)cc1OC,val,8,1,1,67320 +pos,POS-C017451,COc1ccc(/C=N/n2c(C)cc(C)c(C#N)c2=O)c2ccccc12,val,5,1,1,276646 +pos,POS-C017454,COc1ccc(Br)c(C(=O)N2C3CCC2CC2(C3)CN(C)C(=O)CO2)c1,val,5,1,1,261122 +pos,POS-C017458,COc1ccc(Br)c(C(=O)N2CCC(n3cc(NC(C)=O)cn3)C2)c1,val,8,1,1,468304 +pos,POS-C017464,COc1ccc(Br)c(C(=O)NCC2CCN(C(=O)Oc3ccccc3)CC2)c1,val,5,1,1,314967 +pos,POS-C017470,COc1ccc(Br)cc1C(=O)N1CCN(C)CC1,val,8,1,1,46338 +pos,POS-C017476,COc1ccc(Br)cc1CNC1CCCCC1C,val,8,1,1,109854 +pos,POS-C017482,COc1ccc(C(=C2C(=O)Nc3ccccc32)c2ccc(OC)cc2)cc1,val,5,1,1,348781 +pos,POS-C017488,COc1ccc(C(=O)C2CCN(CC(=O)N(Cc3nc4c(c(=O)[nH]3)COCC4)CC3CC3)CC2)cc1,val,6,1,1,395370 +pos,POS-C017489,COc1ccc(C(=O)C2CCNCC2)cc1,val,8,1,1,452279 +pos,POS-C017506,COc1ccc(C(=O)Cn2c(Cl)nc3ccccc32)cc1,val,5,1,1,118475 +pos,POS-C017511,COc1ccc(C(=O)N2CC(Cn3nc(C)ccc3=O)C2)c(OC)c1,val,8,1,1,221682 +pos,POS-C017517,COc1ccc(C(=O)N2CCC(Oc3ccc(C)cn3)C2)cc1F,val,5,1,1,473656 +pos,POS-C017533,COc1ccc(C(=O)N2CCN(c3nc(C)cs3)CC2)cn1,val,8,1,1,100240 +pos,POS-C017536,COc1ccc(C(=O)N2CCOC(C(=O)O)C2)cn1,val,5,1,1,26832 +pos,POS-C017555,COc1ccc(C(=O)NC(Cc2cnc[nH]2)C(=O)O)cc1,val,8,1,1,64280 +pos,POS-C017558,COc1ccc(C(=O)NC2(C)CCOC2)cc1N1CCNC1=O,val,8,1,1,463696 +pos,POS-C017564,COc1ccc(C(=O)NC2CCN(Cc3ccsc3)C2)cc1,val,8,1,1,524604 +pos,POS-C017566,COc1ccc(C(=O)NCC(=O)NC(CCSC)C(=O)O)cc1,val,5,1,1,106234 +pos,POS-C017567,COc1ccc(C(=O)NCC(=O)Nc2cc(C)cc(C)c2)cc1OC,val,5,1,1,259274 +pos,POS-C017575,COc1ccc(C(=O)NCC2(c3ccsc3)CC2)c(OC)c1,val,8,1,1,178063 +pos,POS-C017576,COc1ccc(C(=O)NCCC(=O)NC(CCSC)C(=O)O)cc1OC,val,8,1,1,193130 +pos,POS-C017580,COc1ccc(C(=O)NCCc2nnc3ccc(SCc4ccc(Cl)cc4Cl)nn23)cc1,val,8,1,1,329859 +pos,POS-C017582,COc1ccc(C(=O)NCc2cc(C3CC3)n(C3CCCC3)n2)cc1,val,7,1,1,294910 +pos,POS-C017583,COc1ccc(C(=O)NCc2ccc(-c3ccoc3)cc2)cc1,val,8,1,1,244253 +pos,POS-C017587,COc1ccc(C(=O)NCc2ccnc(-c3cccs3)c2)cn1,val,6,1,1,162252 +pos,POS-C017598,COc1ccc(C(=O)Nc2ccc(F)c(-n3nnnc3C)c2)c2ccccc12,val,8,1,1,275361 +pos,POS-C017623,COc1ccc(C(=O)O)cc1N1CCNC1=O,val,8,1,1,13493 +pos,POS-C017629,COc1ccc(C(=O)O[C@H]2CC[C@@]3(C)[C@@H]4CC[C@H]5[C@]6(O)C[C@H](O)[C@@]7(O)[C@@H](CN8C[C@@H](C)CC[C@H]8[C@@]7(C)O)[C@]6(O)C[C@@]53O[C@]24O)cc1OC,val,4,1,1,499134 +pos,POS-C017631,COc1ccc(C(=O)c2c(C)n(CCN3CCOCC3)c3cc(I)ccc23)cc1,val,8,1,1,354665 +pos,POS-C017632,COc1ccc(C(=O)c2c[nH]c3cc(F)c(F)cc3c2=O)cc1,val,8,1,1,465479 +pos,POS-C017634,COc1ccc(C(=O)c2ccccc2-c2ccc3c(c2)S(=O)(=O)Cc2cc(C(=O)NCc4ccc(C)cc4)sc2-3)cc1,val,3,1,1,413641 +pos,POS-C017641,COc1ccc(C(C)(C)C)cc1NC(=O)c1cnn(C)c1C,val,8,1,1,470393 +pos,POS-C017644,COc1ccc(C(C)=O)c(Oc2cc(=O)n(C)c(=O)n2C)c1,val,8,1,1,457411 +pos,POS-C017652,COc1ccc(C(C)NC(=O)Cn2nc(C)c3cccnc32)cc1F,val,8,1,1,213248 +pos,POS-C017653,COc1ccc(C(C)NC(=O)N2CCN(c3ncccn3)CC2)cc1OC,val,5,1,1,267699 +pos,POS-C017679,COc1ccc(C(CNC(=O)c2ccccc2)c2c[nH]c3ccccc23)cc1,val,5,1,1,363723 +pos,POS-C017685,COc1ccc(C(CO)N(C)C(=O)c2cc(C(=O)O)ccc2C)cc1,val,5,1,1,257780 +pos,POS-C017687,COc1ccc(C(F)(F)F)cc1NC(=O)C1CCCN(c2ccc(-c3ccco3)nn2)C1,val,8,1,1,489617 +pos,POS-C017689,COc1ccc(C(F)(F)F)cc1NC(=O)c1ccc2nccn2n1,val,5,1,1,82529 +pos,POS-C017697,COc1ccc(C(NC(=O)Cc2cc(C)on2)C(=O)O)cc1,val,5,1,1,457348 +pos,POS-C017700,COc1ccc(C(NC(=O)c2c[nH]cc2C)C(=O)O)cc1,val,5,1,1,93668 +pos,POS-C017703,COc1ccc(C(NC(=O)c2cc(C)nn2C)C(=O)O)cc1,val,13,1,1,96935 +pos,POS-C017709,COc1ccc(C(c2sc3ncnn3c2O)N(C)C2CCCCC2)c(OC)c1OC,val,7,1,1,488640 +pos,POS-C017711,COc1ccc(C)c2sc(N(CC3CCCO3)C(=O)c3cc(C)n(C)n3)nc12,val,5,1,1,293354 +pos,POS-C017714,COc1ccc(C)c2sc(N(Cc3ccco3)C(=O)Cc3ccc4c(c3)OCO4)nc12,val,8,1,1,349296 +pos,POS-C017726,COc1ccc(C)cc1C(C)NC(=O)C(N)CC1CCCCC1,val,8,1,1,272282 +pos,POS-C017727,COc1ccc(C)cc1C(C)NC(=O)N1CCN(C2CCOCC2)CC1,val,8,1,1,301622 +pos,POS-C017731,COc1ccc(C)cc1N1CC(C(=O)O)CC1=O,val,8,1,1,44589 +pos,POS-C017732,COc1ccc(C)cc1NC(=O)C(=O)NCC(O)C1CCCCC1,val,5,1,1,234863 +pos,POS-C017733,COc1ccc(C)cc1NC(=O)C12CCC(C)(C(=O)O1)C2(C)C,val,5,1,1,229935 +pos,POS-C017734,COc1ccc(C)cc1NC(=O)C1CCCN(c2ccc(=O)n(C)n2)C1,val,8,1,1,535795 +pos,POS-C017745,COc1ccc(C)cc1NC(=O)Nc1cnc(N2CCCC2)nc1,val,7,1,1,184792 +pos,POS-C017750,COc1ccc(C)cc1S(=O)(=O)N(C)CC(=O)N1CCCC1,val,8,1,1,110733 +pos,POS-C017775,COc1ccc(C2(CNC(=O)NC3CCOCC3)CCOCC2)cc1,val,5,1,1,536613 +pos,POS-C017794,COc1ccc(C2=NC(c3ccc(Cl)cc3)C(c3ccc(Cl)cc3)N2C(=O)N2CCNC(=O)C2)c(OC(C)C)c1,val,4,1,1,498005 +pos,POS-C017796,COc1ccc(C2=NN(C(=O)CSc3ncccn3)C(c3ccc(OC)cc3)C2)cc1,val,8,1,1,351311 +pos,POS-C017799,COc1ccc(C2=NN(S(C)(=O)=O)C(c3cccs3)C2)c(OC)c1,val,8,1,1,517906 +pos,POS-C017819,COc1ccc(C2CC(=O)N(c3ccc(C)cc3C)C(=O)C2)cc1,val,5,1,1,285701 +pos,POS-C017830,COc1ccc(C2CC(c3ccccc3)=NN2c2ccc(S(N)(=O)=O)cc2)cc1,val,5,1,1,332789 +pos,POS-C017834,COc1ccc(C2CCCCN(C(=O)CSC3CCCC3)C2)cc1,val,8,1,1,300639 +pos,POS-C017836,COc1ccc(C2CCCCN(C(=O)Cn3cccc3)C2)cc1,val,5,1,1,263957 +pos,POS-C017837,COc1ccc(C2CCCCN(C(=O)c3cc(Br)cs3)C2)cc1,val,8,1,1,215924 +pos,POS-C017844,COc1ccc(C2CCCN2C(=O)Nc2cnn(CCN3CCOCC3)c2)cc1,val,8,1,1,325379 +pos,POS-C017848,COc1ccc(C2CCCN2C(=O)c2cncnc2C)cc1,val,8,1,1,175360 +pos,POS-C017851,COc1ccc(C2CCCN2c2ccc3nncn3n2)cc1,val,7,1,1,131648 +pos,POS-C017867,COc1ccc(C2NC(C(=O)O)CS2)cc1CN1CCOCC1,val,5,1,1,463972 +pos,POS-C017875,COc1ccc(C2Oc3cc(O)cc(O)c3C(=O)C2c2c(O)cc3c(c2O)CC(O)C(c2ccc(O)cc2)O3)cc1,val,8,1,1,498396 +pos,POS-C017879,COc1ccc(C2c3cccn3CCN2S(=O)(=O)c2ccc(OC)c(C)c2)cc1,val,5,1,1,545436 +pos,POS-C017880,COc1ccc(C=NOC(=O)Nc2ccccc2OC)cc1,val,10,1,1,127505 +pos,POS-C017907,COc1ccc(CC(=O)NC2CCC(=O)NC2=O)cc1OC,val,5,1,1,99696 +pos,POS-C017909,COc1ccc(CC(=O)NCC2(N3CCCCC3)CCCCC2)nc1,val,8,1,1,301502 +pos,POS-C017925,COc1ccc(CC(=O)NNC2=CC(=O)CC(C)(C)C2)cc1,val,5,1,1,186880 +pos,POS-C017928,COc1ccc(CC(=O)Nc2cc(N3CCOCC3)ncn2)cc1OC,val,8,1,1,226054 +pos,POS-C017938,COc1ccc(CC(=O)Nc2nnc(-c3cccnc3)s2)cc1,val,5,1,1,516122 +pos,POS-C017939,COc1ccc(CC(=O)O)cc1S(=O)(=O)N1CCC2(CCO2)CC1,val,5,1,1,147634 +pos,POS-C017945,COc1ccc(CC(C)(O)CNc2nc3ccccc3o2)cc1,val,8,1,1,217490 +pos,POS-C017946,COc1ccc(CC(C)(O)CNc2ncc(Cl)cn2)cc1,val,10,1,1,98264 +pos,POS-C017947,COc1ccc(CC(C)(O)CNc2ncnc3c2ncn3C)cc1,val,8,1,1,184731 +pos,POS-C017952,COc1ccc(CC(C)NS(=O)(=O)c2cc3c4c(c2)c(C)cc(=O)n4CC3)cc1OC,val,5,1,1,355954 +pos,POS-C017962,COc1ccc(CCC(=O)N(Cc2ccco2)C2CCOCC2)cc1,val,8,1,1,296079 +pos,POS-C017966,COc1ccc(CCC(=O)N2CCC(N3CCC(OC)C3)CC2)cc1,val,8,1,1,300942 +pos,POS-C017970,COc1ccc(CCC(=O)N2CCN(c3ccc(-c4ccc(F)cc4)nn3)CC2)cc1,val,8,1,1,366362 +pos,POS-C017974,COc1ccc(CCC(=O)N2CCNc3ncc(C)cc32)cc1,val,5,1,1,530409 +pos,POS-C017996,COc1ccc(CCC(=O)Nc2nc3ccc(Cl)cc3s2)cc1OC,val,5,1,1,205719 +pos,POS-C018000,COc1ccc(CCCOC(Cn2ccnc2)c2ccc(OC)cc2)cc1,val,8,1,1,340815 +pos,POS-C018010,COc1ccc(CCN2C(=O)CC(N3CCN(c4ccc(F)cc4)CC3)C2=O)cc1OC,val,8,1,1,549270 +pos,POS-C018015,COc1ccc(CCN2CCN(c3nc(C)cc(N(C)C)n3)CC2)cc1,val,8,1,1,300348 +pos,POS-C018016,COc1ccc(CCN2CN=C(SCc3ccc(Cl)cc3)NC2)cc1OC,val,5,1,1,291605 +pos,POS-C018028,COc1ccc(CCNC(=O)CSc2nnc3n2CCN3c2ccccc2)cc1OC,val,7,1,1,340077 +pos,POS-C018041,COc1ccc(CCNC(=O)NC2CC(=O)N(c3ccc(Cl)cc3)C2)cc1OC,val,8,1,1,316838 +pos,POS-C018053,COc1ccc(CCNC(=O)c2cc(-c3ccccc3Cl)on2)cc1OC,val,8,1,1,482019 +pos,POS-C018058,COc1ccc(CCNC(=O)c2nnn(-c3ccc(Cl)cc3)n2)cc1OC,val,5,1,1,209003 +pos,POS-C018087,COc1ccc(CCc2cc(OC)cc(=O)o2)cc1,val,8,1,1,94695 +pos,POS-C018103,COc1ccc(CN(C2=NS(=O)(=O)c3ccccc32)c2ccc(O)cc2)cc1,val,8,1,1,305518 +pos,POS-C018108,COc1ccc(CN2C(=O)CS/C2=N\N=C(/C)c2ccc(OC(C)C)cc2)cc1,val,8,1,1,339569 +pos,POS-C018112,COc1ccc(CN2CC3CC(C2)c2cccc(=O)n2C3)cc1,val,8,1,1,258946 +pos,POS-C018117,COc1ccc(CN2CCC(Oc3nccc(C(F)(F)F)n3)CC2)cc1OC,val,8,1,1,479799 +pos,POS-C018125,COc1ccc(CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c(OC)c1OC,val,13,1,1,393102 +pos,POS-C018127,COc1ccc(CN2CCN(Cc3ccncc3)CC2)c(OC)c1,val,13,1,2,266873 +pos,POS-C018132,COc1ccc(CN2CCNCC2)c(OC)c1OC,val,24,1,1,511443 +pos,POS-C018137,COc1ccc(CNC(=O)C2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)cn1,val,5,1,1,359593 +pos,POS-C018141,COc1ccc(CNC(=O)CSc2nnc(COc3ccccc3C)n2C)cc1,val,8,1,1,318528 +pos,POS-C018142,COc1ccc(CNC(=O)Cc2cccc3ccccc23)cc1,val,5,1,1,482275 +pos,POS-C018145,COc1ccc(CNC(=O)N(Cc2ccco2)Cc2nn(C)c3c2CCC3)cc1,val,8,1,1,341237 +pos,POS-C018148,COc1ccc(CNC(=O)N2CC3CN(c4ccc5nncn5n4)CC3C2)cc1OC,val,8,1,1,320877 +pos,POS-C018151,COc1ccc(CNC(=O)N2CCCC(C)(OC)CC2)cc1OC(F)F,val,8,1,1,234586 +pos,POS-C018154,COc1ccc(CNC(=O)N2CCCC2C(=O)NC2CC2)cc1F,val,5,1,1,186278 +pos,POS-C018158,COc1ccc(CNC(=O)N2CCN(Cc3nc(-c4ccco4)cs3)CC2)cc1OC,val,8,1,1,546006 +pos,POS-C018162,COc1ccc(CNC(=O)NC2CCC(c3ccccc3)CC2)cn1,val,8,1,1,294802 +pos,POS-C018170,COc1ccc(CNC(=O)Nc2ncc([N+](=O)[O-])s2)cc1,val,5,1,1,505449 +pos,POS-C018176,COc1ccc(CNC(=O)c2cc(=O)c(OC)c[nH]2)cc1OC,val,5,1,1,517966 +pos,POS-C018196,COc1ccc(CNCCCSc2ncccn2)c(OC)c1,val,13,1,2,519967 +pos,POS-C018199,COc1ccc(CNCc2ccc(-c3ccc(F)cc3)o2)cc1,val,5,1,1,245871 +pos,POS-C018200,COc1ccc(CNCc2cccc3ccccc23)cc1,val,5,1,1,250550 +pos,POS-C018204,COc1ccc(CNc2cc(-c3ccco3)[nH]n2)cc1Cl,val,13,1,2,512651 +pos,POS-C018216,COc1ccc(CS(=O)(=O)c2nnc3n2CCCCC3)cc1F,val,21,1,1,98824 +pos,POS-C018217,COc1ccc(CSCC(=O)N/N=C/c2ccco2)cc1,val,5,1,1,93525 +pos,POS-C018223,COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)cc1,val,8,1,1,409358 +pos,POS-C018225,COc1ccc(Cc2c(N)nc(-c3ccccc3)nc2N)cc1,val,8,1,1,211480 +pos,POS-C018226,COc1ccc(Cc2c(N)nc(N3CCOCC3)nc2N)cc1,val,8,1,1,146647 +pos,POS-C018231,COc1ccc(Cc2nc(-c3ccc(=O)[nH]c3)no2)cc1Cl,val,7,1,1,83260 +pos,POS-C018240,COc1ccc(Cc2nnc(C3CCN(C(=O)c4ccc5c(c4)OCO5)CC3)s2)cc1,val,8,1,1,352515 +pos,POS-C018241,COc1ccc(Cc2nnc(NC(=O)C3CCCO3)s2)cc1,val,8,1,1,96891 +pos,POS-C018249,COc1ccc(Cl)c2sc(N3CC(CN(C)S(=O)(=O)C4CC4)C3)nc12,val,8,1,1,141405 +pos,POS-C018271,COc1ccc(Cl)cc1C(=O)NC1CN(c2cnccn2)C1,val,8,1,1,89527 +pos,POS-C018273,COc1ccc(Cl)cc1C(=O)NCC1CC(=O)N(c2ccc(F)cc2)C1,val,8,1,1,244789 +pos,POS-C018277,COc1ccc(Cl)cc1C(=O)NCCn1ncc2c(N3CCCC3)nc(SC)nc21,val,5,1,1,288847 +pos,POS-C018288,COc1ccc(Cl)cc1N(CC(=O)Nc1ccc2c(c1)OCO2)S(=O)(=O)c1ccccc1,val,5,1,1,329936 +pos,POS-C018299,COc1ccc(Cl)cc1NC(=O)COc1c(C)occc1=O,val,4,1,1,87234 +pos,POS-C018300,COc1ccc(Cl)cc1NC(=O)CSc1ccnc2c1c(=O)n(C)c(=O)n2C,val,5,1,1,205958 +pos,POS-C018305,COc1ccc(Cl)cc1NC(=O)N1CCC(N(c2ccncn2)C2CC2)CC1,val,5,1,1,291747 +pos,POS-C018321,COc1ccc(Cl)cc1Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1,val,5,1,1,226866 +pos,POS-C018322,COc1ccc(Cl)cc1S(=O)(=O)N1C2CCC1CC(n1cc(C(C)(C)C)nn1)C2,val,5,1,1,297569 +pos,POS-C018333,COc1ccc(Cn2c(=O)c3cccnc3n(Cc3cc(=O)n4cc(Cl)ccc4n3)c2=O)cc1,val,1,1,1,361742 +pos,POS-C018335,COc1ccc(Cn2c(=O)n(C(C)C)c(=O)c3oc4ccccc4c32)cc1,val,8,1,1,308776 +pos,POS-C018372,COc1ccc(F)cc1S(=O)(=O)NCC(c1cccs1)N1CCc2ccccc2C1,val,8,1,1,335688 +pos,POS-C018389,COc1ccc(N2C(=O)C(C)(C)CS2(=O)=O)cc1S(=O)(=O)NCCc1c[nH]c2ccccc12,val,5,1,1,339862 +pos,POS-C018393,COc1ccc(N2C(=O)C(OC(C)=O)C2c2ccc(C)cc2)cc1,val,4,1,1,250988 +pos,POS-C018401,COc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)NCCc1c[nH]c2ccccc12,val,5,1,1,482963 +pos,POS-C018402,COc1ccc(N2C(=O)CSC2c2cccc(Br)c2)c(OC)c1,val,5,1,1,522477 +pos,POS-C018407,COc1ccc(N2CC(C(=O)Nc3cc(C)ccn3)CC2=O)cc1,val,8,1,1,213821 +pos,POS-C018415,COc1ccc(N2CC(CNS(=O)(=O)c3ccc(Br)cc3)CC2=O)cc1,val,5,1,1,212248 +pos,POS-C018423,COc1ccc(N2CCCS2(=O)=O)cc1NC(=O)Cc1cccc2ccccc12,val,8,1,1,334259 +pos,POS-C018424,COc1ccc(N2CCCS2(=O)=O)cc1NC(=O)c1cccc(C(F)(F)F)c1,val,8,1,1,206169 +pos,POS-C018433,COc1ccc(N=Nc2c(N)n[nH]c2N)cc1,val,5,1,1,2963 +pos,POS-C018434,COc1ccc(NC(=O)C(C)(C)Oc2ccc(Cl)cc2)cn1,val,8,1,1,462220 +pos,POS-C018436,COc1ccc(NC(=O)C(CCSC)NC(=O)c2ccc(C)cc2)cc1,val,5,1,1,292543 +pos,POS-C018438,COc1ccc(NC(=O)C(Cc2ccccc2)NC(=O)c2nc(SC)ncc2Cl)cc1,val,5,1,1,489455 +pos,POS-C018453,COc1ccc(NC(=O)C2CN(C)CCO2)c2cccnc12,val,5,1,1,138452 +pos,POS-C018476,COc1ccc(NC(=O)CSc2cc(C)nc3c(-c4ccccc4)cnn23)cc1,val,5,1,1,331939 +pos,POS-C018487,COc1ccc(NC(=O)Cn2c(C)cc(-c3nnc(C)o3)c2C)cc1,val,8,1,1,219222 +pos,POS-C018488,COc1ccc(NC(=O)Cn2c(Nc3cc(C)cc(C)c3)nc(C)cc2=O)cc1Cl,val,8,1,1,335441 +pos,POS-C018490,COc1ccc(NC(=O)Cn2cc(OC)c(=O)cc2CN2CCOCC2)cc1OC,val,8,1,1,323296 +pos,POS-C018492,COc1ccc(NC(=O)Cn2nc(C3CC3)ccc2=O)c(C)c1,val,5,1,1,175801 +pos,POS-C018493,COc1ccc(NC(=O)Cn2nc3nc(N4CCSCC4)ccn3c2=O)cc1OC,val,5,1,1,260772 +pos,POS-C018505,COc1ccc(NC(=O)N2CCN(c3ccncc3Cl)CC2)cc1F,val,5,1,1,170125 +pos,POS-C018509,COc1ccc(NC(=O)NC(CC2CCOC2)c2ccccc2)cn1,val,8,1,1,261984 +pos,POS-C018510,COc1ccc(NC(=O)NCC#CCN2CCCCC2)cc1,val,8,1,1,470487 +pos,POS-C018515,COc1ccc(NC(=O)NCC2CCCO2)c(C)n1,val,8,1,1,50234 +pos,POS-C018517,COc1ccc(NC(=O)NCCOc2ccccc2)c(OC)c1,val,8,1,1,524776 +pos,POS-C018518,COc1ccc(NC(=O)NCCn2ncccc2=O)c(OC)c1,val,5,1,1,101058 +pos,POS-C018527,COc1ccc(NC(=O)Nc2cnc(OC)nc2N2CCCC2)c(C)c1,val,8,1,1,229540 +pos,POS-C018532,COc1ccc(NC(=O)[C@H]2CC2(C)C)cc1Cl,val,8,1,1,44962 +pos,POS-C018549,COc1ccc(NC(=O)c2ccc3nccn3n2)cc1Cl,val,8,1,1,56294 +pos,POS-C018554,COc1ccc(NC(=O)c2cccn2-c2cccnc2)cc1OC,val,5,1,1,207452 +pos,POS-C018557,COc1ccc(NC(=O)c2ccco2)cc1N1CCCCC1=O,val,8,1,1,171710 +pos,POS-C018561,COc1ccc(NC(=O)c2cn(-c3cc(N4CCCC(C)C4)ncn3)cn2)c(OC)c1,val,5,1,1,341415 +pos,POS-C018574,COc1ccc(NC(=S)NC(=O)c2cccs2)cc1OC,val,5,1,1,61678 +pos,POS-C018582,COc1ccc(NC(C)=O)cc1NC(=O)c1ccnc(NC(=O)C(C)C)c1,val,8,1,1,260418 +pos,POS-C018588,COc1ccc(NS(=O)(=O)c2cc(-c3[nH]ncc3C(=O)N3CCCC3)oc2C)c(C)c1,val,8,1,1,318732 +pos,POS-C018594,COc1ccc(NS(=O)(=O)c2ccc3c(c2)CC(=O)N3C)cn1,val,5,1,1,90951 +pos,POS-C018600,COc1ccc(Nc2c(C(=O)N3CCSCC3)cnc3ccc(F)cc23)cc1Cl,val,8,1,1,306227 +pos,POS-C018606,COc1ccc(Nc2nc(-c3ccoc3)cs2)c(OC)c1,val,9,1,1,87987 +pos,POS-C018610,COc1ccc(Nc2nc(N3CCCC3)nc3[nH]ncc23)cc1,val,5,1,1,518349 +pos,POS-C018621,COc1ccc(Nc2ncnc3c2ncn3C)cc1OC1CCCC1,val,8,1,1,474832 +pos,POS-C018647,COc1ccc(OC)c(C(=O)N[C@@H]2CN3CCC2CC3)c1,val,8,1,1,148291 +pos,POS-C018654,COc1ccc(OC)c(C2C3=C(CC(c4ccccc4O)CC3=O)Nc3onc(C)c32)c1,val,5,1,1,375727 +pos,POS-C018669,COc1ccc(OC)c(COCC(O)CN2CCN(c3ccccc3OC)CC2)c1,val,8,1,1,360076 +pos,POS-C018676,COc1ccc(OC)c(NC(=O)Cc2noc3ccccc23)c1,val,5,1,1,466835 +pos,POS-C018678,COc1ccc(OC)c(NC(=O)Cn2c(=O)n(C3CCCC3)c3ncccc32)c1,val,8,1,1,318622 +pos,POS-C018680,COc1ccc(OC)c(NC(=O)N2CCc3cn(CC(C)C)c4cccc(c34)C2)c1,val,8,1,1,369375 +pos,POS-C018684,COc1ccc(OC)c(NC(=O)c2ccc(C(=O)Nc3cc(OC)ccc3OC)cc2)c1,val,5,1,1,365611 +pos,POS-C018691,COc1ccc(OC)c(Nc2nc(=O)c(C(C)(C)C)n[nH]2)c1,val,8,1,1,106666 +pos,POS-C018700,COc1ccc(OC)c(S(=O)(=O)NCc2c(-c3ccccc3)nc3sc(C)nn23)c1,val,8,1,1,283489 +pos,POS-C018702,COc1ccc(OC)c(S(=O)(=O)Nc2cccc(N3CCCC3=O)c2)c1,val,8,1,1,218076 +pos,POS-C018704,COc1ccc(OC)c2[nH]c(C(=O)N[C@@H](C(=O)O)c3ccc(O)cc3)cc12,val,5,1,1,246784 +pos,POS-C018707,COc1ccc(OC)c2[nH]c(SCc3csc(NC(C)=O)n3)nc12,val,8,1,1,94335 +pos,POS-C018710,COc1ccc(OC)c2c1CC[C@](NC(C)=O)(C(C)=O)C2,val,8,1,1,147425 +pos,POS-C018722,COc1ccc(OCC(=O)N2CCC(c3ccccc3)C2)cc1,val,8,1,1,534592 +pos,POS-C018723,COc1ccc(OCC(=O)N2CCN(c3ccc(-c4nc(C)c(C)s4)cn3)CC2)cc1,val,8,1,1,492657 +pos,POS-C018755,COc1ccc(Oc2ncccc2NC(C)=O)c(C(N)=O)c1,val,16,1,2,90863 +pos,POS-C018772,COc1ccc(S(=O)(=O)N(C)c2nc3ccccc3n3c(CC(C)C)nnc23)cc1,val,8,1,1,316182 +pos,POS-C018779,COc1ccc(S(=O)(=O)N2CCCC(S(C)(=O)=O)CC2)cc1C(=O)O,val,5,1,1,109836 +pos,POS-C018780,COc1ccc(S(=O)(=O)N2CCCC(c3nnc4n3CCCCC4)C2)cc1Cl,val,4,1,1,266494 +pos,POS-C018782,COc1ccc(S(=O)(=O)N2CCCC2C(=O)NCc2csc(C)n2)cc1OC,val,8,1,1,228787 +pos,POS-C018785,COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(C)(C)C,val,8,1,1,196902 +pos,POS-C018796,COc1ccc(S(=O)(=O)NC(=O)C(C)OCC2CC2)cc1,val,5,1,1,74838 +pos,POS-C018803,COc1ccc(S(=O)(=O)NCC(=O)NC2CC2)cc1OC,val,5,1,1,49146 +pos,POS-C018816,COc1ccc(S(=O)(=O)NCc2nccc(N(C)C)n2)cc1C,val,8,1,1,106741 +pos,POS-C018819,COc1ccc(S(=O)(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1,val,5,1,1,211063 +pos,POS-C018820,COc1ccc(S(=O)(=O)Nc2cc(-c3cn4ccc(C)cc4n3)ccc2C)cc1OC,val,5,1,1,352500 +pos,POS-C018839,COc1ccc(S(C)(=O)=O)cc1C(=O)NC1CCN(Cc2ccccc2)C1=O,val,5,1,1,287285 +pos,POS-C018846,COc1ccc([C@@H](Oc2ccc3c(cnn3-c3ccc(F)cc3)c2)[C@H](C)NC(=O)C2CC2)cn1,val,8,1,1,384545 +pos,POS-C018855,COc1ccc([C@@H]2CNC(=O)C2)cc1OC1CCCC1,val,5,1,1,147187 +pos,POS-C018859,COc1ccc([C@@H]2O[C@@H](c3ccc(OC)c(OC)c3)[C@@H](C)[C@@H]2C)cc1OC,val,5,1,1,343865 +pos,POS-C018866,COc1ccc([C@H]2OC[C@H]3O[C@@H](O[C@H]4[C@@H]2NC[C@@H]4O)[C@H](O)[C@H]3O)cc1,val,8,1,1,192077 +pos,POS-C018870,COc1ccc([C@H]2Sc3ccccc3NC(=O)[C@@H]2O)cc1,val,5,1,1,125175 +pos,POS-C018871,COc1ccc([N+](=O)[O-])c(S(=O)(=O)c2ccc(Cl)cc2)n1,val,5,1,1,35018 +pos,POS-C018873,COc1ccc2[nH]c(=O)c(CCC(=O)NCCCN3CCCC(C)C3)cc2c1,val,8,1,1,345768 +pos,POS-C018883,COc1ccc2[nH]c3c(-c4cccc5ccccc45)nccc3c2c1,val,6,1,1,328321 +pos,POS-C018890,COc1ccc2[nH]cc(CC(=O)NC3CCN(c4nccs4)CC3)c2c1,val,8,1,1,260178 +pos,POS-C018891,COc1ccc2[nH]cc(CC(=O)O)c2c1,val,5,1,1,12243 +pos,POS-C018894,COc1ccc2[nH]cc(CCNC(=O)C(c3ccccc3)c3ccccc3)c2c1,val,8,1,1,375503 +pos,POS-C018904,COc1ccc2[nH]cc(CCNC(=O)c3cc(=O)cco3)c2c1,val,5,1,1,466736 +pos,POS-C018918,COc1ccc2c(=O)c(C(=O)NCCc3cnc[nH]3)c[nH]c2c1,val,16,1,2,128225 +pos,POS-C018922,COc1ccc2c(=O)cc(-c3ccc(Cl)cc3Cl)oc2c1,val,5,1,1,115758 +pos,POS-C018925,COc1ccc2c(=O)n(CC(=O)N3CCN(C(=O)C4CC4)CC3)cnc2c1,val,8,1,1,260410 +pos,POS-C018929,COc1ccc2c(=O)n(CC3CCN(Cc4ccc(C#N)cc4F)CC3)cnc2c1,val,5,1,1,352152 +pos,POS-C018938,COc1ccc2c(C)c(-c3ccc(Cl)cc3)c(=O)oc2c1,val,5,1,1,157562 +pos,POS-C018939,COc1ccc2c(C)c(CC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)c(=O)oc2c1OC,val,5,1,1,375883 +pos,POS-C018944,COc1ccc2c(C)c(CCC(=O)N[C@H](CSCc3ccccc3)C(=O)O)c(=O)oc2c1C,val,8,1,1,378683 +pos,POS-C018945,COc1ccc2c(C)c(CCC(=O)Nc3ccc(Cn4cncn4)cc3)c(=O)oc2c1,val,5,1,1,491861 +pos,POS-C018964,COc1ccc2c(c1)/C(=C/c1cnc[nH]1)C(=O)N2,val,8,1,1,37169 +pos,POS-C018973,COc1ccc2c(c1)C1(CCN(C(=O)NCCc3ccccc3)C1)C(=O)N2C,val,5,1,1,339547 +pos,POS-C018976,COc1ccc2c(c1)C=C(C(=O)N1CCC(C(=O)O)CC1)CO2,val,5,1,1,524277 +pos,POS-C018980,COc1ccc2c(c1)CC(CN1C[C@@H](O)[C@@H](O)C1)O2,val,8,1,1,74631 +pos,POS-C018983,COc1ccc2c(c1)CCCN2C(=O)Nc1ccc(Cl)cc1,val,5,1,1,166183 +pos,POS-C018986,COc1ccc2c(c1)CCN(C(=O)Nc1ccc3c(n1)CCC3)CC2,val,8,1,1,289464 +pos,POS-C018987,COc1ccc2c(c1)CCN2C(=O)C(C)(C)c1cccnc1,val,8,1,1,217038 +pos,POS-C018991,COc1ccc2c(c1)CN(C)CC2c1ccc(Cl)c(Cl)c1,val,8,1,1,166035 +pos,POS-C018993,COc1ccc2c(c1)C[C@H](C(=O)Nc1ccc(-c3cn[nH]c3)cc1OCCN(C)C)CO2,val,8,1,1,368980 +pos,POS-C018996,COc1ccc2c(c1)N(C(C)=O)C(C)(C)c1ssc(=S)c1-2,val,5,1,1,91531 +pos,POS-C019001,COc1ccc2c(c1)NC(C(=O)O)CC2,val,5,1,1,14977 +pos,POS-C019015,COc1ccc2c(c1)c(C(=O)O)c(C)n2C,val,8,1,1,25853 +pos,POS-C019016,COc1ccc2c(c1)c(C1=C(c3c[nH]c4ccccc34)C(=O)NC1=O)cn2CCCN(C)C,val,8,1,1,385396 +pos,POS-C019021,COc1ccc2c(c1)cc(C(=O)N[C@@H](C)C(=O)NCCc1c[nH]c3ccccc13)n2C,val,5,1,1,367348 +pos,POS-C019025,COc1ccc2c(c1)sc1nc(=O)n(-c3cccc(Cl)c3)c(=O)n12,val,5,1,1,115867 +pos,POS-C019026,COc1ccc2c(c1)sc1nc(O)c(-c3ccccc3)c(=O)n12,val,5,1,1,156946 +pos,POS-C019027,COc1ccc2c(c1Cl)C(NC1CCN(C(C)=O)CC1)CCC2,val,5,1,1,232648 +pos,POS-C019037,COc1ccc2c(c1OC)CN(C)CCc1cc3c(cc1C(=O)C2)OCO3,val,8,1,1,316694 +pos,POS-C019039,COc1ccc2c(c1OCc1ccccc1)C[C@@H](C(=O)O)N(C(=O)C(c1ccccc1)c1ccccc1)C2,val,4,1,1,410220 +pos,POS-C019042,COc1ccc2c(ccn2CC(=O)O)c1,val,4,1,1,12172 +pos,POS-C019050,COc1ccc2c3c(c(=O)oc2c1OCC(N)=O)CCCC3,val,5,1,1,132962 +pos,POS-C019054,COc1ccc2c3c1O[C@H]1C[C@@H](O)CC[C@@]31CCN(C)C2,val,8,1,1,191823 +pos,POS-C019067,COc1ccc2cc(C(=O)N3CCC(CC(=O)NCCc4c[nH]c5ccc(OC)cc45)CC3)[nH]c2c1,val,8,1,1,399235 +pos,POS-C019068,COc1ccc2cc(C(=O)N3CCC(O)(Cc4ccncc4)CC3)c(C)nc2c1,val,8,1,1,354811 +pos,POS-C019070,COc1ccc2cc(C(=O)NC3CCN(c4cn(C)c(=O)n(C)c4=O)CC3)[nH]c2c1,val,8,1,1,320697 +pos,POS-C019074,COc1ccc2cc(C(=O)O)c(C)nc2c1,val,8,1,1,23177 +pos,POS-C019081,COc1ccc2cc(C3SCC(=O)N3c3ccc(F)cc3F)ccc2c1,val,4,1,1,274488 +pos,POS-C019082,COc1ccc2cc(N(C)C(=O)C3=NOC4C(O)C=CC(O)C4(O)C3)c(=O)oc2c1OC,val,8,1,1,313369 +pos,POS-C019084,COc1ccc2cc(OCC3(C(=O)O)CN(C(=O)c4ccc(F)cc4)C3)ccc2c1,val,5,1,1,349105 +pos,POS-C019085,COc1ccc2cc(S(=O)(=O)N3CCCCC3C)ccc2c1,val,8,1,1,469819 +pos,POS-C019099,COc1ccc2ccc(=O)oc2c1C[C@@H]1OC1(C)C,val,5,1,1,94728 +pos,POS-C019108,COc1ccc2ccccc2c1C1NC(=O)NC2=C1C(=O)N(CCN1CCOCC1)C2,val,8,1,1,356259 +pos,POS-C019120,COc1ccc2nc(-c3ccc(C)c(NS(=O)(=O)c4cc(C)c(C)cc4C)c3)cn2n1,val,5,1,1,353807 +pos,POS-C019129,COc1ccc2nc(C(=O)NCc3cc(F)ccc3F)cn2n1,val,8,1,1,83514 +pos,POS-C019147,COc1ccc2nc(Nc3nc4ccccc4s3)sc2c1,val,6,1,1,82888 +pos,POS-C019156,COc1ccc2nc3ccc(OC)cc3c(SCCCN)c2c1,val,5,1,1,217082 +pos,POS-C019172,COc1ccc2nccc(N3CC(Cn4cc(Br)cn4)C3)c2c1,val,8,1,1,165969 +pos,POS-C019174,COc1ccc2nnc(CNC(=O)C3CCCN(C(=O)OC(C)(C)C)C3)n2n1,val,5,1,1,235571 +pos,POS-C019180,COc1ccc2oc(-c3csc(NC(=O)C4CC4)n3)cc2c1,val,5,1,1,121166 +pos,POS-C019201,COc1cccc(-c2c(C(=O)O)nnn2-c2ccc3c(c2)OCCO3)c1,val,5,1,1,202208 +pos,POS-C019203,COc1cccc(-c2c[nH]cc2C(=O)O)c1,val,4,1,1,23214 +pos,POS-C019207,COc1cccc(-c2cc(=O)c3ccccc3o2)c1N,val,8,1,1,119691 +pos,POS-C019211,COc1cccc(-c2cc(C(=O)N3CCN(c4cc(C(F)(F)F)ncn4)CC3)n(C)n2)c1,val,8,1,1,541770 +pos,POS-C019222,COc1cccc(-c2cc(NCc3ccc4c(c3)OCO4)nc(N)n2)c1,val,8,1,1,247255 +pos,POS-C019223,COc1cccc(-c2cc3c(=O)n(Cc4ccccc4OC(F)(F)F)ccn3n2)c1,val,8,1,1,303438 +pos,POS-C019224,COc1cccc(-c2cc3nc(-c4ccccc4)cc(=O)n3[nH]2)c1,val,8,1,1,240280 +pos,POS-C019225,COc1cccc(-c2cc3nc(-c4cccnc4)c(C#N)c(N)n3n2)c1,val,5,1,1,239634 +pos,POS-C019236,COc1cccc(-c2cn3nc(-c4cccs4)sc3n2)c1,val,5,1,1,82873 +pos,POS-C019244,COc1cccc(-c2nc(C)c(C(=O)O)s2)c1,val,8,1,1,23272 +pos,POS-C019245,COc1cccc(-c2nc(CC(=O)N[C@@H](CC(C)C)C(=O)O)cs2)c1OC,val,8,1,1,264554 +pos,POS-C019261,COc1cccc(-c2oc3ccccc3c(=O)c2O)c1,val,5,1,1,117879 +pos,POS-C019266,COc1cccc(/C=N/N(C(=O)C(F)(F)F)c2ccc(C)cc2C)c1,val,5,1,1,206114 +pos,POS-C019269,COc1cccc(/C=N/NC(=O)C2CCN(Cc3ccc(F)cc3Cl)CC2)c1OC,val,8,1,1,338965 +pos,POS-C019283,COc1cccc(C(=O)N/N=C(/c2ccccc2F)c2c(C)[nH]n(-c3ccccc3)c2=O)c1,val,8,1,1,373993 +pos,POS-C019286,COc1cccc(C(=O)N2CCC3(C2)NCc2ccccc2N=C3NC(C)(C)C)c1OC,val,8,1,1,381177 +pos,POS-C019291,COc1cccc(C(=O)N2CCN(C(C)c3nc(C)no3)CC2)c1,val,8,1,1,188509 +pos,POS-C019292,COc1cccc(C(=O)N2CCN(c3ccc(-c4cccs4)nn3)CC2)c1OC,val,8,1,1,313888 +pos,POS-C019294,COc1cccc(C(=O)N2CCn3c(nnc3C(C)C)C2)c1,val,13,1,1,519399 +pos,POS-C019307,COc1cccc(C(=O)NCC(c2ccccc2)c2c[nH]c3ccccc23)c1,val,5,1,1,363713 +pos,POS-C019316,COc1cccc(C(=O)NCCc2csc(-c3ccccc3)n2)c1,val,8,1,1,246107 +pos,POS-C019318,COc1cccc(C(=O)NCCn2ccnc2-c2cnccn2)c1,val,12,1,2,168766 +pos,POS-C019324,COc1cccc(C(=O)N[C@H]2CCC(=O)N[C@@H]2c2ccccc2)c1,val,5,1,1,252557 +pos,POS-C019329,COc1cccc(C(=O)Nc2ccc(C)c(-n3cnnn3)c2)c1OC,val,5,1,1,169022 +pos,POS-C019331,COc1cccc(C(=O)Nc2ccc3c(c2)CCC(=O)N3CC(C)C)c1,val,8,1,1,487797 +pos,POS-C019333,COc1cccc(C(=O)Nc2ccc3c(c2)N(C(=O)c2cccs2)CCC3)c1OC,val,8,1,1,351108 +pos,POS-C019355,COc1cccc(C(O)C(=O)N2CCn3cnnc3C2)c1,val,8,1,1,67247 +pos,POS-C019361,COc1cccc(C2=NC(C)(C)CO2)c1I,val,8,1,1,26675 +pos,POS-C019379,COc1cccc(C=Nc2ccccc2C(=O)Nc2nccs2)c1OC,val,5,1,1,243772 +pos,POS-C019388,COc1cccc(CC(=O)N[C@@H]2Cc3ccccc3[C@H]2N)c1,val,5,1,1,217033 +pos,POS-C019394,COc1cccc(CC(NC(=O)C2CCCN(C(=O)N3CCCC3)C2)C2CC2)c1,val,8,1,1,360586 +pos,POS-C019398,COc1cccc(CC2CCN(C(=O)c3nccnc3C(N)=O)CC2)c1,val,5,1,1,260264 +pos,POS-C019400,COc1cccc(CCC(=O)N(C)CC2CCCO2)c1,val,8,1,1,151903 +pos,POS-C019407,COc1cccc(CCC(=O)Nc2ccc3c(c2)Sc2ncccc2C(=O)N3C)c1,val,8,1,1,349998 +pos,POS-C019418,COc1cccc(CCNS(=O)(=O)N2CCC(C(=O)O)CC2)c1,val,5,1,1,514804 +pos,POS-C019449,COc1cccc(CNC(=O)Cn2ncc3c(c2=O)N(C2CC2)C(=O)CS3)c1,val,5,1,1,254285 +pos,POS-C019452,COc1cccc(CNC(=O)N2CCN(C3=CC4=NC(C)CN4C=N3)CC2)c1,val,7,1,1,540409 +pos,POS-C019453,COc1cccc(CNC(=O)NC2CC3CCC2O3)c1,val,5,1,1,105857 +pos,POS-C019455,COc1cccc(CNC(=O)c2cc(N3CCOCC3)ncn2)c1,val,8,1,1,469489 +pos,POS-C019458,COc1cccc(CNC2CC2)c1OCC(=O)NC(C)(C)C,val,8,1,1,526742 +pos,POS-C019459,COc1cccc(CNC2CC2)c1OCc1ccccc1F,val,8,1,1,530181 +pos,POS-C019469,COc1cccc(CSc2nc3c(cc2C#N)CCCC3)c1,val,5,1,1,211136 +pos,POS-C019472,COc1cccc(Cn2c(SCC(=O)NCc3ccccc3)nc3c(oc4ccccc43)c2=O)c1,val,8,1,1,391010 +pos,POS-C019473,COc1cccc(Cn2cccc(NC(=O)C3CC=CC3)c2=O)n1,val,5,1,1,213613 +pos,POS-C019481,COc1cccc(N2CC(=O)N(NC(=O)CSc3ccccc3)CC2=O)c1,val,5,1,1,249635 +pos,POS-C019483,COc1cccc(N2CC(C(=O)NCc3cc(-c4ccco4)n(C)n3)CC2=O)c1,val,5,1,1,313951 +pos,POS-C019484,COc1cccc(N2CC(C(=O)Nc3cccc(C(=O)O)c3)CC2=O)c1,val,5,1,1,246733 +pos,POS-C019487,COc1cccc(N2CC(NC(=O)c3cccc(C(N)=O)c3)CC2=O)c1,val,5,1,1,533787 +pos,POS-C019489,COc1cccc(N2CCCC(Nc3ncnc4c3cnn4C)C2)c1,val,8,1,1,226235 +pos,POS-C019495,COc1cccc(N2CCN(C(=O)c3cn(-c4ccc(C)cc4)nn3)CC2)c1,val,8,1,1,542497 +pos,POS-C019498,COc1cccc(N2CCN(CC3CCS(=O)(=O)C3)CC2)c1,val,5,1,1,464476 +pos,POS-C019499,COc1cccc(N2CCN(Cc3csc(C4CC4)n3)CC2)c1,val,9,1,1,228860 +pos,POS-C019500,COc1cccc(N2CCN(S(=O)(=O)CCCOc3ccc4c(c3)OCO4)CC2)c1,val,8,1,1,321834 +pos,POS-C019502,COc1cccc(N2CCN(S(=O)(=O)c3cc(-c4cc(C(F)(F)F)on4)cs3)CC2)c1,val,5,1,1,245249 +pos,POS-C019504,COc1cccc(N2CCN(c3cc(SCC(=O)NCC4CCCO4)ncn3)CC2)c1,val,7,1,1,344718 +pos,POS-C019512,COc1cccc(N=c2oc3cc(O)ccc3cc2-c2nc3ccccc3[nH]2)c1,val,4,1,1,347941 +pos,POS-C019516,COc1cccc(NC(=O)C2CCN(c3nc4ccc(-c5cncnc5)nc4s3)CC2)c1,val,5,1,1,351560 +pos,POS-C019517,COc1cccc(NC(=O)C2CCN(c3nnc4c(Cl)cccn34)CC2)c1,val,5,1,1,479401 +pos,POS-C019524,COc1cccc(NC(=O)N2CCC(Oc3cnc4ccccc4n3)C2)c1OC,val,8,1,1,313964 +pos,POS-C019548,COc1cccc(NC(=S)NC(=O)c2cc3ccccc3o2)c1,val,3,1,1,159743 +pos,POS-C019552,COc1cccc(NCc2n[nH]c(=S)n2C2CCCCC2)c1,val,8,1,1,149667 +pos,POS-C019553,COc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(I)cc23)c1,val,16,1,2,472247 +pos,POS-C019555,COc1cccc(Nc2cc(C(=O)N3CCSCC3)nc3ccc(C)cc23)c1,val,8,1,1,336052 +pos,POS-C019560,COc1cccc(Nc2nc(Nc3cccc(C)c3)nc(N3CCCC3)n2)c1,val,6,1,1,487863 +pos,POS-C019571,COc1cccc(OC)c1C(=O)NC(=S)Nc1ccc(Br)cn1,val,5,1,1,86639 +pos,POS-C019572,COc1cccc(OC)c1C(=O)NC(=S)Nc1cccc(-c2nn3c(C)nnc3s2)c1,val,5,1,1,482004 +pos,POS-C019578,COc1cccc(OC)c1C(=O)NCc1cccnc1N1CCC(C(N)=O)CC1,val,8,1,1,322134 +pos,POS-C019583,COc1cccc(OC)c1C(=O)Nc1nnc(-c2ccccc2C)s1,val,8,1,1,207560 +pos,POS-C019616,COc1cccc([C@H](O)C2CCN(CCc3ccc(F)cc3)CC2)c1OC,val,8,1,1,343006 +pos,POS-C019619,COc1cccc2c(=O)cc(-c3ccc4c(c3)OCO4)n(C)c12,val,6,1,1,527695 +pos,POS-C019650,COc1cccc2c1CN(C(=O)C(C)n1ccc(C(F)(F)F)n1)CC2,val,8,1,1,170802 +pos,POS-C019651,COc1cccc2c1CN(C(=O)NC1CCN(CC(=O)N(C)C)CC1)C2,val,8,1,1,271429 +pos,POS-C019668,COc1cccc2cc(C(=O)N3CCCC(Oc4ncc(Cl)cn4)C3)oc12,val,5,1,1,478352 +pos,POS-C019675,COc1cccc2cc(C(=O)NCC(C)(O)Cc3ccco3)oc12,val,5,1,1,215840 +pos,POS-C019678,COc1cccc2cc(C(=O)NCC3(N4CCOCC4)CCSCC3)oc12,val,8,1,1,296706 +pos,POS-C019707,COc1ccccc1-c1c(C)nn2c(-n3ccnc3)cc(C)nc12,val,8,1,1,528858 +pos,POS-C019733,COc1ccccc1-c1ccc(N2CC(N(C)Cc3nnc(C(F)(F)F)o3)C2)nn1,val,8,1,1,248626 +pos,POS-C019738,COc1ccccc1-c1ccc(SCC(=O)N2CCN(c3ccccc3)CC2)nn1,val,3,1,1,353738 +pos,POS-C019741,COc1ccccc1-c1cn(Cc2nnnn2C)nn1,val,5,1,1,25713 +pos,POS-C019743,COc1ccccc1-c1coc2cc(OC(C)=O)ccc2c1=O,val,16,1,1,201086 +pos,POS-C019744,COc1ccccc1-c1csc(C2CCN(C(=O)c3cn4ccccc4n3)CC2)n1,val,8,1,1,351182 +pos,POS-C019755,COc1ccccc1-c1nc(SC)n[nH]1,val,16,1,1,1578 +pos,POS-C019756,COc1ccccc1-c1nc(SCC(=O)Nc2ccccc2C)c2c(=O)n(C)c(=O)n(C)c2n1,val,5,1,1,364987 +pos,POS-C019788,COc1ccccc1-n1nnc(C(=O)N2CC=C(c3ccccc3)CC2)c1-c1ccccn1,val,8,1,1,383922 +pos,POS-C019791,COc1ccccc1-n1nnnc1SCC(=O)NC(C)(C)C,val,8,1,1,74160 +pos,POS-C019797,COc1ccccc1C(=O)N1CC2CCCC2(COc2ncc(F)cn2)C1,val,5,1,1,539219 +pos,POS-C019801,COc1ccccc1C(=O)N1CCCC(COc2cc(C#N)ccn2)C1,val,8,1,1,482787 +pos,POS-C019806,COc1ccccc1C(=O)N1CCOCC1CC(=O)O,val,5,1,1,70533 +pos,POS-C019808,COc1ccccc1C(=O)NC(=S)N1CCCc2ccccc21,val,8,1,1,210078 +pos,POS-C019811,COc1ccccc1C(=O)NC(c1ccccc1)c1c(O)ccc2ccccc12,val,5,1,1,374224 +pos,POS-C019817,COc1ccccc1C(=O)NCC(c1ccc(F)cc1)N1CCN(C)CC1,val,5,1,1,321429 +pos,POS-C019819,COc1ccccc1C(=O)NCC1(c2ccsc2)CCCC1,val,8,1,1,222713 +pos,POS-C019851,COc1ccccc1C(CNS(=O)(=O)c1ccc2c(c1)OCO2)N1CCCCC1,val,8,1,1,321818 +pos,POS-C019854,COc1ccccc1C(NC(=O)N1CCN(C2CC2)C(=O)C1)c1ccccc1,val,5,1,1,339460 +pos,POS-C019856,COc1ccccc1C(O)Cn1cc(C(=O)NCC2CC2)nn1,val,16,1,1,143684 +pos,POS-C019868,COc1ccccc1C1(CNC(=O)C2CN(C)C(=O)c3ccccc32)CC1,val,8,1,1,337543 +pos,POS-C019869,COc1ccccc1C1(CNC(=O)N2CCC(n3cc(Cl)cn3)C2)CC1,val,8,1,1,261297 +pos,POS-C019888,COc1ccccc1CC(=O)N1CCCC(COc2cccc(C)n2)C1,val,8,1,1,321718 +pos,POS-C019889,COc1ccccc1CC(=O)N1CCCN(c2ccc3nnc(-c4cccnc4)n3n2)CC1,val,5,1,1,366827 +pos,POS-C019892,COc1ccccc1CC(=O)N1CCc2c(nc3cc(-c4ccccc4Cl)[nH]n3c2=O)C1,val,8,1,1,548598 +pos,POS-C019902,COc1ccccc1CC1CCCN1C(=O)C1CCN(C)C(=O)C1,val,8,1,1,268338 +pos,POS-C019907,COc1ccccc1CCC(=O)N1CCn2c(C)nnc2C1,val,8,1,1,519519 +pos,POS-C019908,COc1ccccc1CCC(=O)NCc1nnc2n1CCOCC2,val,8,1,1,188480 +pos,POS-C019922,COc1ccccc1CCNc1cc(-n2cc(C)cn2)ncn1,val,8,1,1,177050 +pos,POS-C019925,COc1ccccc1CN(CC1CCCO1)C(=O)c1c2c(nn1C)CCCC2,val,8,1,1,344286 +pos,POS-C019933,COc1ccccc1CNC(=O)C1CCN(S(=O)(=O)c2cn(C(C)C)cn2)CC1,val,8,1,1,299511 +pos,POS-C019936,COc1ccccc1CNC(=O)CSc1nc(=O)n(Cc2ccccn2)c2c1CCC2,val,5,1,1,353812 +pos,POS-C019943,COc1ccccc1CNC(=O)c1cc(=O)c(OC)cn1C,val,8,1,1,517872 +pos,POS-C019951,COc1ccccc1CNc1nc2ccccc2nc1NS(=O)(=O)c1cccs1,val,8,1,1,278358 +pos,POS-C019972,COc1ccccc1N1CCC(NC(=O)C(C2CC2)C2CC2)C1,val,8,1,1,536094 +pos,POS-C019974,COc1ccccc1N1CCC(NC(=O)Cc2ccccc2F)CC1,val,8,1,1,288997 +pos,POS-C019987,COc1ccccc1N1CCN(C(=O)Cc2csc(Nc3ccccc3)n2)CC1,val,8,1,1,338091 +pos,POS-C019991,COc1ccccc1N1CCN(C(=O)c2c[nH]c3c(c(C)nn3-c3ccccc3)c2=O)CC1,val,8,1,1,376829 +pos,POS-C019996,COc1ccccc1N1CCN(C(=O)c2nc(C(C)C)oc2C)CC1,val,8,1,1,267193 +pos,POS-C019999,COc1ccccc1N1CCN(C(C(=O)O)C2CC2)CC1,val,5,1,1,148247 +pos,POS-C020017,COc1ccccc1N1CCN(c2cc(SCC(=O)NC(C)CCc3ccccc3)ncn2)CC1,val,7,1,1,552461 +pos,POS-C020021,COc1ccccc1N1CCN(c2cnc3ccccc3n2)CC1,val,8,1,1,253789 +pos,POS-C020031,COc1ccccc1NC(=O)C(C)n1cnc2ccccc2c1=O,val,8,1,1,207410 +pos,POS-C020032,COc1ccccc1NC(=O)C1C(C)N=C2N=CNN2C1c1cccs1,val,8,1,1,473977 +pos,POS-C020035,COc1ccccc1NC(=O)CC1SC(=Nc2ccccc2)N(c2ccccc2)C1=O,val,8,1,1,363067 +pos,POS-C020036,COc1ccccc1NC(=O)CC1Sc2ccccc2NC1=O,val,5,1,1,466654 +pos,POS-C020040,COc1ccccc1NC(=O)CSc1nccnc1N1CCC(Cc2ccccc2)CC1,val,5,1,1,378886 +pos,POS-C020043,COc1ccccc1NC(=O)Cn1cc(-c2ccccc2)nn1,val,8,1,1,467019 +pos,POS-C020044,COc1ccccc1NC(=O)Cn1cnc2scc(-c3cccs3)c2c1=O,val,5,1,1,240343 +pos,POS-C020046,COc1ccccc1NC(=O)Cn1nnc(-c2ccccc2F)n1,val,5,1,1,120844 +pos,POS-C020052,COc1ccccc1NC(=O)NCCc1ccc2c(c1)CCCN2C,val,8,1,1,295043 +pos,POS-C020056,COc1ccccc1NC(=O)c1ccc(Cn2nnc3ccccc32)cc1,val,8,1,1,305686 +pos,POS-C020060,COc1ccccc1NC(=O)c1cnc2ccc(C)cn2c1=O,val,5,1,1,466137 +pos,POS-C020061,COc1ccccc1NC(=S)NNC(=O)c1ccccc1,val,5,1,1,90646 +pos,POS-C020063,COc1ccccc1NC1C=CC(=O)C1Nc1ccccc1OC,val,5,1,1,252648 +pos,POS-C020084,COc1ccccc1OCC(=O)NCc1ccc(-c2ccco2)o1,val,5,1,1,208507 +pos,POS-C020092,COc1ccccc1OCCCn1c(=O)oc2ccc(C)cc21,val,5,1,1,215670 +pos,POS-C020093,COc1ccccc1OCCN(C)C(=O)c1cc(=O)[nH]c2ccccc12,val,8,1,1,282603 +pos,POS-C020099,COc1ccccc1OCCNS(=O)(=O)c1cc2n(c1)CCCNC2=O,val,5,1,1,525657 +pos,POS-C020103,COc1ccccc1OCc1ccc(C(=O)NCC2CCCN(C)C2)o1,val,7,1,1,296651 +pos,POS-C020105,COc1ccccc1Oc1c(Cl)nc(-c2ncccn2)nc1Cl,val,13,1,1,80952 +pos,POS-C020114,COc1ccccc1S(=O)(=O)N(C)Cc1cnn(C)c1C,val,8,1,1,73707 +pos,POS-C020122,COc1ccccc1S(=O)(=O)NCCC(C)N,val,5,1,1,18462 +pos,POS-C020123,COc1ccccc1S(=O)(=O)N[C@@H]1Cc2ccccc2[C@H]1N,val,5,1,1,134914 +pos,POS-C020129,COc1cccnc1N(C)C(=O)c1cc(C(C)C)nn1C,val,8,1,1,459654 +pos,POS-C020130,COc1ccn(C)c(=O)c1C#N,val,8,1,1,438284 +pos,POS-C020131,COc1ccn2c(C(=O)Nc3ccc(NC(=O)c4cc5ccccn5n4)cc3C)cnc2c1,val,7,1,1,362603 +pos,POS-C020139,COc1ccnc(N2CC(CN(C)S(=O)(=O)C3CC3)C2)n1,val,8,1,1,51643 +pos,POS-C020140,COc1ccnc(N2CC(O)(c3cnnn3C)C2)n1,val,5,1,1,16116 +pos,POS-C020141,COc1ccnc(N2CC(Oc3ccnc(C(F)(F)F)c3)C2)n1,val,8,1,1,509394 +pos,POS-C020143,COc1ccnc(N2CC3CN(c4ccc(C#N)cn4)CC3C2)n1,val,4,1,1,173286 +pos,POS-C020147,COc1ccnc(N2CCN(C(=O)c3c(C)noc3C(C)C)CC2)c1,val,8,1,1,231619 +pos,POS-C020166,COc1ccsc1C(=O)N1CCN(CC2CCCCN2C)CC1,val,8,1,1,526840 +pos,POS-C020179,COc1cn(CC(=O)NCc2nc3ccccc3n2C)c(C)cc1=O,val,8,1,1,219180 +pos,POS-C020183,COc1cn(CC(=O)Nc2cccc(C(F)(F)F)c2)c(CO)cc1=O,val,8,1,1,123213 +pos,POS-C020186,COc1cn(CC(=O)Nc2nc3c(s2)CCC3)c(C)cc1=O,val,5,1,1,96808 +pos,POS-C020189,COc1cnc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OC[C@@H]5Cc6ccccc6N5C(C)=O)ccc43)cc2)nc1,val,5,1,1,499543 +pos,POS-C020196,COc1cnc(N2CCC(COc3ccc(C4CC4)nn3)C2)nc1,val,8,1,1,184701 +pos,POS-C020200,COc1cnc(OC2CCN(C(=O)C3CC4C=CC3C4)CC2)nc1,val,16,1,1,228237 +pos,POS-C020210,COc1cnc(OC2CCN(CCn3cc(C)cn3)CC2)nc1,val,8,1,1,151575 +pos,POS-C020211,COc1cnc(OC2CCN(Cc3ccc(C)o3)CC2)nc1,val,5,1,1,145653 +pos,POS-C020217,COc1cnc(OC2CCN(c3ncnc4nc[nH]c34)CC2)nc1,val,8,1,1,97653 +pos,POS-C020227,COc1cncc(OC2CCCN(C(=O)c3c(C)nn(C)c3C)C2)n1,val,8,1,1,191462 +pos,POS-C020229,COc1cncc(OC2CCCN(C(=O)c3cc4n(n3)CCCO4)C2)n1,val,5,1,1,184864 +pos,POS-C020231,COc1cncc(S(=O)(=O)NCC2(C(=O)O)CCOCC2)c1,val,8,1,1,508250 +pos,POS-C020245,COc1nc(-c2cccc3c2OCCO3)ccc1Nc1ccc(CN(C)C)cc1,val,5,1,1,354824 +pos,POS-C020246,COc1nc(-c2ccnc(NC(=O)C3CC3)c2)sc1C(N)=O,val,8,1,1,62085 +pos,POS-C020248,COc1nc(C(=O)O)cc2ccccc12,val,8,1,1,21128 +pos,POS-C020252,COc1nc(C)cc(N2CCC(c3nncn3C)CC2)n1,val,8,1,1,76088 +pos,POS-C020253,COc1nc(C)ccc1C(=O)N1CCC(n2ccnc2)CC1,val,8,1,1,519173 +pos,POS-C020260,COc1nc(CNC(=O)c2ccoc2)nc(N2CCOCC2)n1,val,8,1,1,454560 +pos,POS-C020265,COc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,val,5,1,1,16736 +pos,POS-C020273,COc1nc(OC)nc(N2CC(Cn3cc(Cl)cn3)C2)n1,val,8,1,1,27483 +pos,POS-C020274,COc1nc(OC)nc(N2CC(N3CC4CCCC4C3)C2)n1,val,16,1,1,112926 +pos,POS-C020276,COc1nc(OC)nc(N2CCN(Cc3ccccc3)C(=O)C2)n1,val,8,1,1,140292 +pos,POS-C020281,COc1nc2c(c(C)nn2-c2ccccc2)c(C)c1CCC(=O)NCCc1c[nH]c2ccccc12,val,8,1,1,398618 +pos,POS-C020283,COc1nc2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2ccccc12,val,32,1,2,498524 +pos,POS-C020287,COc1ncc(-c2ccc3nccc(C#CCN4CCN(S(C)(=O)=O)CC4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F,val,8,1,1,401943 +pos,POS-C020290,COc1ncc(C(=O)N2CCN(C3CC3)c3ccccc32)cc1Cl,val,8,1,1,208754 +pos,POS-C020291,COc1ncc(C(=O)N2CCN(c3ccccc3F)CC2)cn1,val,5,1,1,130603 +pos,POS-C020299,COc1ncc(Cl)c(N2CCOC(c3ccc(OC(F)F)cc3)C2)n1,val,8,1,1,125408 +pos,POS-C020300,COc1ncc(Cl)c(NCC2(O)CCCCC2)n1,val,8,1,1,31151 +pos,POS-C020316,COc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCNCC2)n1,val,8,1,1,252012 +pos,POS-C020325,COc1nccc(NC(=O)N2CCNC(=O)C2)n1,val,8,1,1,3414 +pos,POS-C020326,COc1nccc(NC(=O)NC2CCOC(C)(C)C2)n1,val,8,1,1,51590 +pos,POS-C020331,COc1ncccc1C(=O)N1CCN(C(=O)CC2CCCCC2)CC1,val,8,1,1,536346 +pos,POS-C020336,COc1ncccc1C(=O)NCc1cncc(-c2ccsc2)c1,val,8,1,1,162239 +pos,POS-C020341,COc1ncccc1CN(C)C(=O)c1cc(-c2cccs2)[nH]n1,val,5,1,1,128133 +pos,POS-C020349,COc1ncccc1CNC(=O)Nc1cnc2c(c1)c(C)nn2C,val,5,1,1,136122 +pos,POS-C020350,COc1ncccc1CNc1ncnc(-c2ccccc2)c1F,val,8,1,1,162031 +pos,POS-C020354,COc1ncccc1NC(=O)CC(c1ccccc1)n1cccc1,val,5,1,1,249232 +pos,POS-C020363,COc1nccnc1N1CCC(COc2ncccc2C)CC1,val,5,1,1,188056 +pos,POS-C020365,COc1nccnc1N1CCCC(COc2ccnc(C)c2)C1,val,8,1,1,187974 +pos,POS-C020368,COc1nccnc1NC1CCN(C(=O)CNC(C)=O)CC1,val,8,1,1,77353 +pos,POS-C020370,COc1nccnc1NC1CCN(C(=O)c2cnccn2)CC1,val,8,1,1,514006 +pos,POS-C020373,COc1nccnc1NS(=O)(=O)c1cccc(Cl)c1Cl,val,5,1,1,20442 +pos,POS-C020383,COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC,val,13,1,1,505720 +pos,POS-C020403,COc1nn(C)cc1C(=O)NCC1(O)CSCCSC1,val,5,1,1,450679 +pos,POS-C020404,COc1nn(C)cc1C(=O)NCC1(OC)CCN(S(C)(=O)=O)CC1,val,8,1,1,79510 +pos,POS-C020406,COc1nn(C)cc1C(=O)NCCc1ccc(C(C)=O)s1,val,9,1,1,69275 +pos,POS-C020411,COc1nn(C)cc1CNC(=O)NC(C)c1cccc2ccccc12,val,5,1,1,259903 +pos,POS-C020414,COc1nnc2ccc(N3CCC(c4ccc(OCCN5CCN(C)C(=O)[C@H]5C)cc4)CC3)nn12,val,5,1,1,381569 +pos,POS-C020415,COc1nonc1NC(=O)CSc1nc2ccccc2[nH]1,val,5,1,1,505322 +pos,POS-C020422,CP(=O)(O)CCC(N)C(=O)O,val,4,1,1,426981 +pos,POS-C020431,CS(=O)(=O)C1CCN(C(=O)C2(c3ccccc3)CCOCC2)C1,val,5,1,1,526297 +pos,POS-C020432,CS(=O)(=O)C1CCN(C(=O)C2(c3cccs3)CCCCC2)C1,val,5,1,1,520890 +pos,POS-C020443,CS(=O)(=O)C1CCN(C(=O)c2ccnc(C3CC3)c2)C1,val,8,1,1,510582 +pos,POS-C020444,CS(=O)(=O)C1CCN(C(=O)c2cnc3ccccc3n2)CC1,val,5,1,1,96825 +pos,POS-C020463,CS(=O)(=O)CCNS(=O)(=O)c1ccc(N2C(=O)CCC2=O)nc1,val,10,1,1,27959 +pos,POS-C020466,CS(=O)(=O)Cc1c(C(=O)N2CCC(N3CCCC3)C2)oc2ccccc12,val,8,1,1,535645 +pos,POS-C020474,CS(=O)(=O)N(Cc1ccc(C(=O)NCc2ccccc2Cl)cc1)c1ccccc1,val,5,1,1,332330 +pos,POS-C020485,CS(=O)(=O)N1CCC(CNC(=O)NCc2ccccc2)CC1,val,5,1,1,112534 +pos,POS-C020488,CS(=O)(=O)N1CCC(CNc2ncnc3ccccc23)C1,val,8,1,1,72105 +pos,POS-C020492,CS(=O)(=O)N1CCC(c2ncc(C(=O)O)s2)CC1,val,5,1,1,4531 +pos,POS-C020502,CS(=O)(=O)N1CCCCC1C(=O)N1CCC(F)(c2ccccc2)C1,val,8,1,1,189669 +pos,POS-C020504,CS(=O)(=O)N1CCCN(C(=O)c2ccccc2F)CC1,val,13,1,1,46760 +pos,POS-C020505,CS(=O)(=O)N1CCCN(C(C(=O)O)c2ccc(F)cc2)CC1,val,8,1,1,73275 +pos,POS-C020523,CS(=O)(=O)N1CCc2ccccc2C1CC(=O)O,val,2,1,1,28661 +pos,POS-C020529,CS(=O)(=O)NCC1CCCCN1C(=O)C1CSC2(c3ccc(F)cc3)CCC(=O)N12,val,8,1,1,296321 +pos,POS-C020566,CS(=O)(=O)c1ccc(Br)c(C(=O)Nc2ccc3c(c2)C(=O)NC3)c1,val,5,1,1,118350 +pos,POS-C020580,CS(=O)(=O)c1ccc(N2CCCC(Cn3ccnn3)C2)nc1,val,5,1,1,73996 +pos,POS-C020584,CS(=O)(=O)c1ccc(NC(=O)NC2CCOCC2)cn1,val,5,1,1,30538 +pos,POS-C020593,CS(=O)(=O)c1ccc2nc(NC(=O)c3cccc(Cn4cc(Cl)cn4)c3)sc2c1,val,5,1,1,239974 +pos,POS-C020595,CS(=O)(=O)c1cccc(C(=O)N(CCCn2ccnc2)c2nc3ccccc3s2)c1,val,5,1,1,309132 +pos,POS-C020599,CS(=O)(=O)c1cccc(C[C@@H](N)C(=O)OCc2ccccc2)c1,val,5,1,1,178120 +pos,POS-C020605,CS(=O)(=O)c1cccc2sc(NCCN3CCOCC3)nc12,val,8,1,1,73803 +pos,POS-C020621,CSC(=Nc1ccc(C)cc1)Nc1ccc(C)cc1,val,13,1,1,462583 +pos,POS-C020622,CSC1(C(=O)Nc2ccc3oc(C(F)(F)F)cc(=O)c3c2)CC1,val,5,1,1,512156 +pos,POS-C020626,CSC1=NCCN1Cc1ccccc1,val,16,1,1,504578 +pos,POS-C020633,CSCC(C)NC(=O)N[C@H]1CCO[C@@H]1c1ccc(F)c(F)c1,val,5,1,1,105399 +pos,POS-C020635,CSCC1CCC(NC(=O)c2ncccc2S(C)(=O)=O)CC1,val,5,1,1,460221 +pos,POS-C020644,CSCCC(C(=O)Nc1n[nH]c(C2CCC2)n1)n1cccc1,val,8,1,1,109250 +pos,POS-C020647,CSCCC(N)C(=O)O,val,5,1,1,426860 +pos,POS-C020648,CSCCC(NC(=O)CCNC(=O)c1ccc(C)cc1)C(=O)O,val,8,1,1,463982 +pos,POS-C020651,CSCCC(NC(=O)Cc1c[nH]c2ccccc12)c1nnc2ccccn12,val,8,1,1,285506 +pos,POS-C020652,CSCCC(NC(=O)NC1CCCCC1)c1nnc2ccccn12,val,8,1,1,526637 +pos,POS-C020657,CSCCC(NC(=O)c1ccccc1)C(=O)NCc1ccco1,val,5,1,1,180126 +pos,POS-C020662,CSCCNC(=O)c1cc(-c2ccco2)nc2c1cnn2C(C)C,val,5,1,1,524892 +pos,POS-C020664,CSCCNc1nc(-c2cccnc2)cs1,val,8,1,1,447979 +pos,POS-C020688,CSCC[C@H](NC(=O)N1CCN(C(=O)c2c[nH]c3ccccc23)CC1)C(=O)O,val,5,1,1,265697 +pos,POS-C020691,CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O,val,5,1,1,382735 +pos,POS-C020708,CSCc1cccc(CNC(=O)N[C@H]2CCO[C@H]2c2nc(C)no2)c1,val,5,1,1,188726 +pos,POS-C020712,CSCc1nnc2sc(CCCc3ccccc3)nn12,val,8,1,1,67426 +pos,POS-C020717,CSc1cc(C)nc(SC)c1NC(=O)CN1CCN(CCSc2nc3ccccc3[nH]2)CC1,val,5,1,1,493174 +pos,POS-C020728,CSc1ccc(CNC(=O)C2CCCN(C(=O)c3ccccc3Cl)C2)cc1,val,5,1,1,487248 +pos,POS-C020729,CSc1ccc(CNC(=O)CSc2nccc(N3CCN(c4cc(C)ccc4C)CC3)n2)cc1,val,8,1,1,496055 +pos,POS-C020739,CSc1ccc(Sc2ccc(F)cc2CN(C)C)cc1,val,8,1,1,134383 +pos,POS-C020746,CSc1cccc(NC(=O)CN2CCc3ccc(O)cc3CC2)c1,val,5,1,1,534714 +pos,POS-C020763,CSc1ccccc1NC(=O)CN(C)c1nc2ccccc2s1,val,8,1,1,168597 +pos,POS-C020765,CSc1ccccc1NC(=O)c1cc2c(nn1)CCOC2,val,13,1,2,90551 +pos,POS-C020774,CSc1nc(=O)c(-c2cc(Cl)ccc2NC(C)=O)n[nH]1,val,10,1,2,449072 +pos,POS-C020789,CSc1nc(C)cc(N(C)C2CN(c3nccnc3C#N)C2)n1,val,8,1,1,97672 +pos,POS-C020793,CSc1nc(C)cc(N2CCC(N(C)c3ncc(Cl)cn3)CC2)n1,val,8,1,1,463484 +pos,POS-C020797,CSc1nc(C)cc(N2CCOC(C(=O)NC3CC3)C2)n1,val,7,1,1,75798 +pos,POS-C020807,CSc1nc(NCC2CCCO2)c(C#N)c(-c2ccc(C)cc2)n1,val,6,1,1,219364 +pos,POS-C020812,CSc1nc(Oc2cc(C)cc(C(C)C)c2)cc(-n2[nH]c(=O)c3ccccc3c2=O)n1,val,8,1,1,351253 +pos,POS-C020817,CSc1nc2c(c(N3CCN(c4ccn5nccc5n4)CC3)n1)CCC2,val,5,1,1,222583 +pos,POS-C020826,CSc1nc2sc(C)c(C)c2c(=O)n1-c1ccccc1,val,5,1,1,88158 +pos,POS-C020835,CSc1ncc(Br)c(NCC2CCCO2)n1,val,5,1,1,4231 +pos,POS-C020842,CSc1ncc(C)c(N2CCN(c3ccc(F)cc3)CC2)n1,val,8,1,1,137564 +pos,POS-C020843,CSc1ncc(C)c(Nc2ccc(S(C)(=O)=O)cc2)n1,val,6,1,1,451721 +pos,POS-C020856,CSc1nccc(N2CCOC(C(=O)N3CCCCC3)C2)n1,val,5,1,1,111057 +pos,POS-C020878,CSc1nnc(NC(=O)CSc2nc(C)cc(C)n2)s1,val,5,1,1,504505 +pos,POS-C020879,CSc1nnc(NC(=O)CSc2nc(C)cs2)s1,val,5,1,1,439712 +pos,POS-C020883,CSc1nncc(-c2cc3c(c(SC)n2)CCCCC3)n1,val,5,1,1,101288 +pos,POS-C020891,C[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2cccc(O)c2)cs1)C1CCCCC1)N(C)C(=O)OC(C)(C)C,val,5,1,1,409493 +pos,POS-C020892,C[C@@H](C(=O)Nc1ccc(Cl)cc1)C1CCC(c2ccnc3ccc(F)cc23)CC1,val,29,1,1,365141 +pos,POS-C020896,C[C@@H](C(=O)O)N1Cc2ccccc2C1=O,val,5,1,1,12075 +pos,POS-C020923,C[C@@H](NC(=O)N1CCc2nccnc2C1)c1cccc(Cl)c1,val,5,1,1,129733 +pos,POS-C020924,C[C@@H](NC(=O)OCc1ccccc1)c1ccc(C(=O)Nc2ccnc3[nH]ccc23)cc1,val,16,1,2,548774 +pos,POS-C020930,C[C@@H](NC(=O)c1ccc(F)cc1)c1ccc2c(c1)CCN2C(=O)C1CCOCC1,val,5,1,1,354594 +pos,POS-C020938,C[C@@H](NCCCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12,val,31,1,1,489707 +pos,POS-C020939,C[C@@H](NCCc1ccc(O)cc1)[C@@H](O)c1ccc(O)cc1,val,16,1,1,185430 +pos,POS-C020941,C[C@@H](N[C@H](C)c1cccc2ccccc12)c1ccccc1,val,5,1,1,284740 +pos,POS-C020958,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CNS(N)(=O)=O)C3)[C@H](C)[C@H]12,val,10,1,1,113964 +pos,POS-C020962,C[C@@H](OC[C@@]1(c2ccccc2)CC[C@]2(CCC(=O)N2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,val,16,1,1,550384 +pos,POS-C020983,C[C@@H](c1ncncc1F)[C@](O)(Cn1cncn1)c1ccc(F)cc1F,val,16,1,1,120546 +pos,POS-C020984,C[C@@H]1C(=O)N(c2ccc3c(c2)NC(=O)CC3)C(=O)N1C,val,5,1,1,454143 +pos,POS-C020994,C[C@@H]1CCC2C(C)(C)[C@H](O)CC[C@]2(C)[C@@]12Cc1c(O)cc3c(c1O2)CN(CCO)C3=O,val,8,1,1,382249 +pos,POS-C021009,C[C@@H]1CCNC[C@@H]1N(C)c1ncnc2[nH]ccc12,val,8,1,1,50537 +pos,POS-C021010,C[C@@H]1CCNC[C@H]1N(C)c1ncnc2[nH]ccc12,val,5,1,1,50532 +pos,POS-C021011,C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12,val,29,1,1,279422 +pos,POS-C021021,C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@]1(O)[C@@H]2C,val,5,1,1,422297 +pos,POS-C021022,C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C,val,5,1,1,422655 +pos,POS-C021025,C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](CO)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C,val,5,1,1,422239 +pos,POS-C021026,C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C,val,8,1,1,422691 +pos,POS-C021042,C[C@@H]1CN(C(=O)NCC2CCOC3(CCC3)C2)C[C@H](C)N1CCO,val,5,1,1,238292 +pos,POS-C021043,C[C@@H]1CN(C(=O)Nc2ccc(-c3nc(N4CCOCC4)c4cnn(CCCCCCC(=O)NO)c4n3)cc2)CCO1,val,5,1,1,400775 +pos,POS-C021044,C[C@@H]1CN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)C[C@H](C)C1(O)c1ccccc1,val,8,1,1,400190 +pos,POS-C021056,C[C@@H]1CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@H](C)N1,val,8,1,1,258219 +pos,POS-C021061,C[C@@H]1CN2c3c(cc4c(N5C(=O)OC[C@@H]5C)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1,val,4,1,1,333879 +pos,POS-C021063,C[C@@H]1CNC[C@H]1c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1,val,13,1,1,109096 +pos,POS-C021066,C[C@@H]1COCCN1C1=CC(=O)N2CC[C@@H](C(F)(F)F)N=C2N1,val,13,1,1,46712 +pos,POS-C021083,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,val,10,1,1,490930 +pos,POS-C021085,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@H]1C(=O)CO,val,10,1,1,344208 +pos,POS-C021088,C[C@@H]1Cc2c(Cl)cc(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)c(O)c2C(=O)O1,val,8,1,1,277313 +pos,POS-C021094,C[C@@H]1NC(C)(C)CO[C@@]1(O)c1cccc(Cl)c1,val,15,1,1,48369 +pos,POS-C021102,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)/C=C/c3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](OC(=O)/C=C/c2ccccc2)[C@H](O)[C@H]1O,val,5,1,1,406373 +pos,POS-C021107,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@](C)(CO)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,val,8,1,1,500614 +pos,POS-C021112,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,val,5,1,1,554739 +pos,POS-C021114,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,val,5,1,1,418984 +pos,POS-C021118,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,val,8,1,1,410893 +pos,POS-C021125,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,val,8,1,1,554752 +pos,POS-C021126,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4c(=O)cc(-c5ccc(O)c(O)c5)oc4c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,val,5,1,1,393683 +pos,POS-C021127,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc4c3)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,val,8,1,1,412883 +pos,POS-C021148,C[C@@H]1O[C@@H](O[C@H]2[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)[C@H](OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H]1O,val,5,1,1,406808 +pos,POS-C021149,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC3CCC4(C)C5CCC(C)(C(CO)OC6OC(CO)C(O)C(O)C6O)CC5=CCC4C3(C)C)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,val,4,1,1,555821 +pos,POS-C021152,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CCC6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@H]8O)[C@@](C)(CO)C7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,val,8,1,1,500573 +pos,POS-C021158,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(CO)[C@@H](O)C[C@]45C)[C@]3(C)CO)O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,val,8,1,1,556748 +pos,POS-C021166,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)C[C@@H](O)[C@@H](O)[C@@](C)(CO)C6[C@H](O)C[C@@]5(C)[C@]3(C)CC4)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@@H]2O)[C@H]1O,val,8,1,1,425584 +pos,POS-C021175,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4C=C[C@]46OC[C@@]7(CCC(C)(C)C[C@H]74)[C@@H](O)C[C@]65C)[C@]3(C)CO)O[C@H](CO)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,val,8,1,1,425978 +pos,POS-C021176,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4C=C[C@]46OC[C@@]7(CCC(C)(C)C[C@H]74)[C@@H](O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)C[C@]65C)[C@]3(C)CO)O[C@H](CO)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,val,8,1,1,425970 +pos,POS-C021186,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,val,7,1,1,500501 +pos,POS-C021189,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CO[C@@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC[C@]57OC[C@@]8(CC[C@](C)(CO)CC85)[C@H](O)C[C@]76C)C4(C)C)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,val,5,1,1,425744 +pos,POS-C021193,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5[C@@H]7CC(C)(C)CC(=O)[C@]7(C)CC[C@]56C)[C@@]4(C)CO)O[C@H](C(=O)O)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,val,8,1,1,423712 +pos,POS-C021194,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5[C@@H]7CC(C)(C)C[C@@H](O)[C@]7(C)CC[C@]56C)[C@@]4(C)CO)O[C@H](C(=O)O)[C@@H](O)[C@@H]3O)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,val,8,1,1,423397 +pos,POS-C021200,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,val,5,1,1,393439 +pos,POS-C021203,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)cc5)oc4c3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,val,5,1,1,393662 +pos,POS-C021205,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc4c3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,val,5,1,1,552230 +pos,POS-C021210,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(O)c(O)c3)CC4=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,val,5,1,1,394920 +pos,POS-C021215,C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](O)[C@H]1O,val,8,1,1,397791 +pos,POS-C021224,C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O[C@@H]2O[C@H](COC(=O)/C=C/c3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O,val,5,1,1,415810 +pos,POS-C021242,C[C@@H]1[C@@H](O)CN1C(c1ccccc1)c1ccccc1,val,8,1,1,524240 +pos,POS-C021254,C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1ccc(N)nc1=O,val,5,1,1,4996 +pos,POS-C021257,C[C@@]1(c2cc(-c3cncnc3)c(F)cc2F)CCSC(N)=N1,val,8,1,1,87359 +pos,POS-C021261,C[C@@]12C[C@]3(O)O[C@H](O1)[C@]1(COC(=O)c4ccccc4)[C@H]3C[C@@]12O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@H]1O,val,5,1,1,406023 +pos,POS-C021270,C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,val,5,1,1,390008 +pos,POS-C021273,C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,val,8,1,1,390161 +pos,POS-C021275,C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,val,5,1,1,390417 +pos,POS-C021282,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)[C@H](CC(=O)O)NC(=O)CC[C@H](N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C,val,8,1,1,498852 +pos,POS-C021286,C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C,val,8,1,1,556266 +pos,POS-C021289,C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@H]3CC=C4[C@@H](CC[C@H](O[C@@H]5O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C,val,8,1,1,426043 +pos,POS-C021302,C[C@H](CSC(=O)c1ccccc1)C(=O)N1C[C@@H](Sc2ccccc2)C[C@H]1C(=O)O,val,13,1,1,545266 +pos,POS-C021321,C[C@H](NC(=O)C1CCN(C)C(=O)C1)c1nc2ccccc2[nH]1,val,8,1,1,519280 +pos,POS-C021325,C[C@H](NC(=O)CCc1nc2ccccc2c(=O)[nH]1)c1ccccc1,val,8,1,1,249120 +pos,POS-C021330,C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21,val,5,1,1,550873 +pos,POS-C021331,C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1,val,5,1,1,547315 +pos,POS-C021332,C[C@H](NC(=O)N1CC2CCC1C2)C(=O)O,val,8,1,1,5184 +pos,POS-C021336,C[C@H](NC(=O)NCc1ccccc1-n1ccnc1)c1ccccc1,val,8,1,1,253526 +pos,POS-C021344,C[C@H](NC(=O)[C@H]1CNC[C@@H]1c1ccc(C(F)(F)F)cc1)c1ccc(N(C)C)cc1,val,5,1,1,340588 +pos,POS-C021349,C[C@H](NC(=O)c1cc(Cl)ccc1Oc1ccc(F)cc1)c1ccc(C(=O)O)cc1,val,5,1,1,328490 +pos,POS-C021350,C[C@H](NC(=O)c1ccc(F)cc1)c1ccc2c(c1)CCN2C(=O)C1CCOCC1,val,5,1,1,354599 +pos,POS-C021354,C[C@H](NC(=O)c1sccc1OCc1ccc(Cl)cc1)c1ccccc1,val,5,1,1,277277 +pos,POS-C021362,C[C@H](N[C@H]1CN2CCC1CC2)c1ccccc1,val,8,1,1,110015 +pos,POS-C021369,C[C@H](Nc1ncnc2nc[nH]c12)c1nc2ccc(F)cc2c(=O)n1-c1ccccc1,val,8,1,1,303597 +pos,POS-C021372,C[C@H](O)C(O)(C(=O)OCc1ccccc1NC(=O)CCC(=O)O)[C@H](C)O,val,5,1,1,526365 +pos,POS-C021379,C[C@H](ONC(=O)C1CC(=O)N(C2CC2)C1)c1ccncc1,val,5,1,1,103162 +pos,POS-C021380,C[C@H](Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl,val,10,1,1,312092 +pos,POS-C021393,C[C@H]1CCN(Cc2ccccc2)C[C@H]1N(C)c1nc(Cl)nc2[nH]ccc12,val,8,1,1,291735 +pos,POS-C021396,C[C@H]1CCNC[C@@H]1N(C)c1ncnc2[nH]ccc12,val,8,1,1,50545 +pos,POS-C021402,C[C@H]1CC[C@@H]2N(C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](CC(=O)[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]54C)[C@@H]3CC[C@H]1[C@]2(C)O,val,8,1,1,413527 +pos,POS-C021408,C[C@H]1CC[C@@]2(OC1)O[C@H]1CC3C4CC[C@H]5C[C@@H](O)[C@H](O)C[C@]5(C)C4=CC(=O)[C@]3(C)[C@H]1[C@@H]2C,val,5,1,1,396543 +pos,POS-C021410,C[C@H]1CC[C@@]2(OC1)O[C@H]1CC3[C@@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)C4CC[C@]3(C)[C@H]1[C@@H]2C,val,5,1,1,422758 +pos,POS-C021411,C[C@H]1CC[C@@]2(OC1)O[C@H]1CC3[C@@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)CC[C@]5(C)C4CC[C@]3(C)[C@H]1[C@@H]2C,val,5,1,1,425148 +pos,POS-C021433,C[C@H]1COC2(CCN(c3nc(=O)c4cc(C(F)(F)F)cc([N+](=O)[O-])c4s3)CC2)O1,val,5,1,1,522543 +pos,POS-C021434,C[C@H]1COCCN1c1nc(-c2cnc(N)cc2C(F)F)nc(N2CCOCC2)n1,val,8,1,1,226905 +pos,POS-C021441,C[C@H]1C[C@@H](C(F)F)n2ncc(C(=O)N3CCO[C@H]4CCC[C@H]43)c2N1,val,8,1,1,147887 +pos,POS-C021445,C[C@H]1C[C@H](NC(=O)NCC2(c3ccccc3)CCOCC2)c2ccsc2S1(=O)=O,val,5,1,1,321808 +pos,POS-C021449,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,val,13,1,1,490925 +pos,POS-C021455,C[C@H]1Cc2c(C(=O)N3CCC(n4nnc5c4CCCC5)CC3)n[nH]c2[C@@H](C)O1,val,5,1,1,299606 +pos,POS-C021460,C[C@H]1Cc2c(C(=O)NCCOc3ncccc3C(F)(F)F)n[nH]c2[C@@H](C)O1,val,5,1,1,174560 +pos,POS-C021472,C[C@H]1O[C@@H](O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3C=C[C@]35OC[C@@]6(CCC(C)(C)C[C@H]63)[C@@H](O)C[C@]54C)[C@@]2(C)CO)[C@H](O)[C@@H](O)[C@H]1O,val,5,1,1,416743 +pos,POS-C021474,C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3C=CC3=C5CC(C)(C)CC[C@]5(CO)[C@@H](O)C[C@]34C)[C@]2(C)CO)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O,val,8,1,1,424044 +pos,POS-C021477,C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3C=C[C@]35OC[C@@]6(CCC(C)(C)C[C@H]63)[C@H](O)C[C@]54C)[C@]2(C)CO)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O,val,5,1,1,421196 +pos,POS-C021478,C[C@H]1O[C@@H](O[C@H]2CC[C@]3(C)[C@H]4C=C[C@]56OC[C@@]7(CCC(C)(C)C[C@H]75)[C@@H](O)C[C@@]6(C)[C@]4(C)CC[C@H]3C2(C)C)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O,val,1,1,1,421168 +pos,POS-C021480,C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C[C@@H]1O,val,5,1,1,3404 +pos,POS-C021485,C[C@H]1[C@@H](c2ccccc2)CC(=O)N1CC(N)=O,val,5,1,1,45442 +pos,POS-C021487,C[C@H]1[C@H](C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5[C@H](O)C[C@]43C)[C@H]12,val,8,1,1,424186 +pos,POS-C021508,C[C@]1(O)CCN(c2nc(N3C[C@H](O)[C@@H](O)C3)cc(C(F)(F)F)c2C#N)C1,val,8,1,1,137414 +pos,POS-C021521,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO,val,4,1,1,326197 +pos,POS-C021525,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC1CCCC1,val,10,1,1,553653 +pos,POS-C021538,C[C@]12CC[C@H](O)C[C@@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O,val,5,1,1,548347 +pos,POS-C021541,C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2C(=O)[C@H](O)[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O,val,6,1,1,371573 +pos,POS-C021542,C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O,val,8,1,1,372202 +pos,POS-C021546,C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2[C@H](O)C[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O,val,4,1,1,372257 +pos,POS-C021547,C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)CCC1CCCC1,val,8,1,1,497145 +pos,POS-C021550,C[C@]12C[C@@H](O)[C@@H]3C[C@@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@]3(COC(=O)c1ccccc1)C(=O)O2,val,15,1,1,358167 +pos,POS-C021555,C[N+](C)([O-])CCNc1ccc(NCC[N+](C)(C)[O-])c2c1C(=O)c1c(O)ccc(O)c1C2=O,val,5,1,1,343521 +pos,POS-C021560,C[S+]([O-])CCCCN=C=S,val,5,1,1,428757 +pos,POS-C021563,C[S+]([O-])CC[C@@H](N)C(=O)O,val,5,1,1,426915 +pos,POS-C021599,Cc1[nH]c(C(=O)N2CCN(c3cccc(Cl)c3)CC2)c(C)c1S(=O)(=O)N1CCOCC1,val,5,1,1,322703 +pos,POS-C021630,Cc1[nH]c2ccccc2c1Cc1nc2ccccc2n1CC(C)O,val,8,1,1,538973 +pos,POS-C021631,Cc1[nH]c2ccccc2c1NC(=O)CCC(C)(C)C,val,8,1,1,148135 +pos,POS-C021639,Cc1[nH]n(-c2ccccn2)c(=O)c1C(=O)Nc1ccccc1,val,5,1,1,121472 +pos,POS-C021643,Cc1[nH]nc(-c2c(C)sc(C)c2S(=O)(=O)N2CCN(c3ccccc3F)CC2)c1C,val,8,1,1,319649 +pos,POS-C021652,Cc1[nH]nc(C(F)(F)F)c1Cc1sc2c(c1C(=O)N1C[C@](C)(O)CO1)c(=O)n(C)c(=O)n2C(C)C,val,5,1,1,317122 +pos,POS-C021668,Cc1[nH]nc2ncc(C(=O)Nc3ccc(Oc4ccncc4)c(Cl)c3)cc12,val,5,1,1,239199 +pos,POS-C021671,Cc1[nH]ncc1-c1cc2nc([C@@H]3CC4CCN3CC4)[nH]c(=O)c2s1,val,4,1,1,177579 +pos,POS-C021681,Cc1[nH]ncc1C1CCN(C(=O)Nc2cccc(-c3ncn(C)n3)c2)CC1,val,8,1,1,263178 +pos,POS-C021688,Cc1[nH]ncc1CNC(=O)C1CC1c1ccc(F)cc1,val,8,1,1,92807 +pos,POS-C021691,Cc1[nH]ncc1CNC(=O)N1CCN(C(=O)c2cccc(F)c2)CC1,val,5,1,1,179504 +pos,POS-C021693,Cc1[nH]ncc1CNC(=O)c1cnc(OC2CCCCC2)c(Cl)c1,val,8,1,1,525315 +pos,POS-C021696,Cc1[nH]ncc1S(=O)(=O)N1CC2CCCC(N)C2C1,val,5,1,1,32620 +pos,POS-C021698,Cc1c(-c2c(F)cc(C(N)=O)c3[nH]c4c(c23)CC[C@H](C(C)(C)O)C4)cccc1-n1c(=O)c2cccc(F)c2n(C)c1=O,val,8,1,1,410225 +pos,POS-C021705,Cc1c(-c2ccc3ncccc3c2)nnn1-c1cccnc1F,val,5,1,1,156794 +pos,POS-C021715,Cc1c(-c2nc(Cc3cccc(F)c3)no2)nnn1CCOc1ccc(F)cc1,val,8,1,1,276333 +pos,POS-C021716,Cc1c(-c2nn3c(-c4cccc(F)c4)nnc3s2)cnn1-c1ccccc1,val,8,1,1,238954 +pos,POS-C021723,Cc1c(/C=N/NC(=O)C(C)Oc2ccccc2)c2ccccc2n1C,val,8,1,1,284962 +pos,POS-C021726,Cc1c(Br)c(C(=O)N/N=C/c2ccsc2)nn1C,val,10,1,2,504102 +pos,POS-C021731,Cc1c(Br)cc(F)cc1C(=O)N(CC(N)=O)CC(C)C,val,5,1,1,454687 +pos,POS-C021748,Cc1c(C(=O)N2CC(c3nc(-c4ccncc4)no3)C2)cnn1-c1ccccc1,val,5,1,1,305806 +pos,POS-C021778,Cc1c(C(=O)NC2(C)CCOCC2)cnn1-c1ccccc1Cl,val,5,1,1,178444 +pos,POS-C021783,Cc1c(C(=O)NC2CCCC2)sc2nc(-c3ccccc3)cn12,val,6,1,1,214281 +pos,POS-C021796,Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1,val,13,1,1,332252 +pos,POS-C021808,Cc1c(C(=O)Nc2ccc(F)cc2)sc2nc3n(c(=O)c12)CCC3,val,5,1,1,521953 +pos,POS-C021819,Cc1c(C(=O)Nc2ccccc2)cnn1-c1cccnc1Cl,val,8,1,1,118778 +pos,POS-C021841,Cc1c(C(=O)O)cnn1-c1ccccc1F,val,8,1,1,505048 +pos,POS-C021851,Cc1c(C(=O)O)cnn1CC1CCOCC1,val,8,1,1,17358 +pos,POS-C021854,Cc1c(C(=O)O)nnn1-c1ccc(F)c(Cl)c1,val,8,1,1,6674 +pos,POS-C021864,Cc1c(C(=O)O)oc(=O)c2ccccc12,val,5,1,1,20305 +pos,POS-C021865,Cc1c(C(=O)O)oc2ccc(S(=O)(=O)N3CCN(C)CC3)cc12,val,5,1,1,99790 +pos,POS-C021869,Cc1c(C(=O)O)sc2nccn12,val,7,1,1,432844 +pos,POS-C021872,Cc1c(C(=O)Oc2cccc3ccccc23)cnn1-c1ccccc1,val,5,1,1,303652 +pos,POS-C021877,Cc1c(C(C)NC(=O)C2(O)CCOCC2)cnn1-c1ccc(F)cc1,val,8,1,1,223967 +pos,POS-C021882,Cc1c(C(C)NCc2cnn(C)c2)nnn1-c1ccc(F)cc1,val,5,1,1,137572 +pos,POS-C021883,Cc1c(C(C)NS(=O)(=O)c2cnn(C)c2)cnn1C,val,5,1,1,18152 +pos,POS-C021884,Cc1c(C(N)=O)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1,val,5,1,1,156436 +pos,POS-C021887,Cc1c(C(O)c2ccccc2)c(OC(C)C)nn1-c1ncc(C2CC2)cn1,val,8,1,1,318244 +pos,POS-C021896,Cc1c(C)c2ccc(OC(C)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)cc2oc1=O,val,5,1,1,375828 +pos,POS-C021899,Cc1c(C)c2ccc(OCC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)c(C)c2oc1=O,val,5,1,1,375805 +pos,POS-C021910,Cc1c(C)n2c3c(=O)n(CC(=O)c4ccccc4)c(=O)n(C)c3nc2n1C(C)c1ccccc1,val,5,1,1,384752 +pos,POS-C021912,Cc1c(C)n2c3c(cc(NC(=O)c4ccccc4)cc13)CCC2,val,5,1,1,282167 +pos,POS-C021916,Cc1c(C2CCN(C(=O)C(C)Oc3ccccc3)CC2)noc1N,val,5,1,1,228531 +pos,POS-C021917,Cc1c(C2CCN(C(=O)NCCc3ccccc3)CC2)noc1N,val,8,1,1,476669 +pos,POS-C021924,Cc1c(CC(=O)NCCc2nc(-c3ccccc3)no2)c(=O)oc2cc(O)ccc12,val,8,1,1,330663 +pos,POS-C021930,Cc1c(CC(=O)N[C@H](Cc2ccccc2)C(=O)O)c(=O)oc2cc(O)ccc12,val,5,1,1,486145 +pos,POS-C021935,Cc1c(CC(=O)O)nnn1-c1ccccc1,val,8,1,1,11712 +pos,POS-C021937,Cc1c(CCC(=O)N(C)CC(=O)N2CCN(C)CC2)c(=O)oc2cc3occ(C(C)(C)C)c3cc12,val,5,1,1,395608 +pos,POS-C021942,Cc1c(CCC(=O)NCC2CCCO2)c(=O)n2nc(-c3ccccc3)nc2n1C,val,5,1,1,320636 +pos,POS-C021955,Cc1c(CN2CCN(S(C)(=O)=O)CC2)sc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc12,val,6,1,1,324695 +pos,POS-C021970,Cc1c(Cc2ccccc2)c(=O)oc2cc(OCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)ccc12,val,8,1,1,552885 +pos,POS-C021976,Cc1c(Cl)c(C(=O)Nc2ccc(C(F)(F)F)cc2)nn1C,val,5,1,1,451099 +pos,POS-C021980,Cc1c(Cl)c(OCC(=O)N2CCN(C)CC2)nc2sc(C(=O)NC3CC3)c(N)c12,val,8,1,1,480579 +pos,POS-C021990,Cc1c(Cl)cccc1NC(=O)C12CCC(C)(C(=O)C1)C2(C)C,val,5,1,1,223568 +pos,POS-C021992,Cc1c(Cl)cccc1NC(=O)Cc1cc(-c2ccc(F)cc2)on1,val,5,1,1,199707 +pos,POS-C022007,Cc1c(F)c(Nc2ccc(-c3cn(C)cn3)cn2)cc2c1ncn2CC1CC1,val,36,1,1,541804 +pos,POS-C022008,Cc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc(C(=O)NCC(C)(C)C)cn1,val,8,1,1,340627 +pos,POS-C022024,Cc1c(NC(=O)C(C)(C)c2ccccc2)c(=O)n(-c2ccccc2)n1C,val,8,1,1,487515 +pos,POS-C022026,Cc1c(NC(=O)C2CC2)cccc1NC(=O)C1CCCCC1C(=O)O,val,5,1,1,264404 +pos,POS-C022040,Cc1c(NC(=O)N2CCC(c3ccnn3C)CC2)cnn1CC(C)C,val,8,1,1,237094 +pos,POS-C022044,Cc1c(NC(=O)OC[C@@H]2COCCN2)cn2ncnc(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c12,val,8,1,1,392003 +pos,POS-C022049,Cc1c(NC(=O)c2cc(C(F)(F)F)[nH]n2)cccc1C(=O)N1CCOCC1,val,8,1,1,166643 +pos,POS-C022067,Cc1c(NC(C)C)cccc1C(=O)O,val,8,1,1,16846 +pos,POS-C022077,Cc1c(O)c2c(=O)n(C3CC3)c(=O)n(-c3ccc(I)cc3F)c2n(C)c1=O,val,13,1,2,201778 +pos,POS-C022078,Cc1c(O)c2c(oc1=O)C(C)(O)C(C)OC2,val,5,1,1,504633 +pos,POS-C022085,Cc1c(OCC(=O)N2CCN(c3ccccc3)CC2)c(=O)ccn1C,val,5,1,1,262203 +pos,POS-C022091,Cc1c(OCC(=O)N[C@@H](Cc2ccccc2)C(=O)NCCC(=O)O)ccc2c3c(c(=O)oc12)CCC3,val,5,1,1,392453 +pos,POS-C022095,Cc1c(S(=O)(=O)N2CCCC(O)(C(F)(F)F)CC2)cnn1C,val,5,1,1,450630 +pos,POS-C022097,Cc1c(S(=O)(=O)N2CCOCC2)cc(C(=O)N2CCCC2)n1C,val,8,1,1,112744 +pos,POS-C022102,Cc1c(Sc2nc3ccccc3s2)c(=O)[nH]c2cc3c(cc12)OCO3,val,5,1,1,198415 +pos,POS-C022106,Cc1c([C@H]2OCC[C@@H]2NC(=O)N[C@H](C)c2cccc(O)c2)cnn1C,val,5,1,1,231697 +pos,POS-C022114,Cc1c[nH]c(=O)c(CNC(=O)NC2CCN(CC(F)(F)F)C2)c1,val,8,1,1,454934 +pos,POS-C022138,Cc1cc(-c2ccc3c(c2)CC[C@H]3N2CC3(CCN(C(=O)Cc4cn5cc(C)sc5n4)CC3)C2)ncn1,val,5,1,1,402890 +pos,POS-C022152,Cc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1CN,val,5,1,1,136061 +pos,POS-C022153,Cc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1CNC(=O)N1CC(OC(C)C)C1,val,8,1,1,493131 +pos,POS-C022154,Cc1cc(-c2ccncc2)c(C#N)c(SCC(=O)n2nc(C)cc2C)n1,val,5,1,1,478292 +pos,POS-C022159,Cc1cc(-c2nc(-c3ccc(F)cc3)no2)c(C)n1CC(=O)N1CCCC(C)C1,val,5,1,1,339207 +pos,POS-C022160,Cc1cc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1ccnc(N2CCN(C3CC3)CC2)c1,val,8,1,1,495683 +pos,POS-C022162,Cc1cc(-c2nc(C(=O)O)co2)ccn1,val,8,1,1,8430 +pos,POS-C022173,Cc1cc(-c2nn3c(-c4cc(CC(C)C)[nH]n4)nnc3s2)no1,val,8,1,1,64709 +pos,POS-C022175,Cc1cc(-c2nn3c(-c4oc5ccccc5c4C)nnc3s2)no1,val,7,1,1,116703 +pos,POS-C022190,Cc1cc(-c2noc(C(C)N3CCOC(C)C3)n2)ccc1F,val,9,1,1,141876 +pos,POS-C022192,Cc1cc(-c2noc(C(C)Nc3cnn(C(C)(C)C)c3)n2)ccc1F,val,8,1,1,224108 +pos,POS-C022194,Cc1cc(-c2oc(C)cc2C(=O)O)no1,val,8,1,1,9991 +pos,POS-C022198,Cc1cc(-n2cccn2)nc(N2CCN(C(C)(C)C(N)=O)CC2)n1,val,8,1,1,151829 +pos,POS-C022201,Cc1cc(-n2cncn2)ccc1C(=O)O,val,7,1,1,9405 +pos,POS-C022204,Cc1cc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)C2c2ccncc2)ccc1OCc1ccccc1,val,5,1,1,408852 +pos,POS-C022240,Cc1cc(=O)c2c(CC(=O)CC(O)CC(=O)O)cccc2o1,val,8,1,1,129145 +pos,POS-C022250,Cc1cc(=O)n(-c2ccccc2)c(C)c1C(=O)O,val,8,1,1,453748 +pos,POS-C022259,Cc1cc(=O)n(CC(=O)NCCOc2ccc(F)cc2)cn1,val,8,1,1,92941 +pos,POS-C022263,Cc1cc(=O)n(CC(=O)NCc2nc(N(C)C)nc(N(C)C)n2)cn1,val,8,1,1,460296 +pos,POS-C022266,Cc1cc(=O)n(CCC(=O)O)c2nn(C)c(C)c12,val,8,1,1,27747 +pos,POS-C022267,Cc1cc(=O)n(CCC(=O)O)c2nn(C)cc12,val,8,1,1,14487 +pos,POS-C022269,Cc1cc(=O)n(Cc2cccc(C(F)(F)F)c2)c2ccccc12,val,8,1,1,200065 +pos,POS-C022276,Cc1cc(=O)nc(-n2nc(-c3ccco3)cc2NC(=O)C(C)(C)C)[nH]1,val,8,1,1,468720 +pos,POS-C022277,Cc1cc(=O)nc(-n2ncc(C(=O)NC3CCCC3)c2C)[nH]1,val,8,1,1,103971 +pos,POS-C022278,Cc1cc(=O)nc(N2CCC(C(N)=O)(N3CCCCC3)CC2)[nH]1,val,5,1,1,153806 +pos,POS-C022285,Cc1cc(=O)nc(SCCOc2ccc(C(C)(C)C)cc2)[nH]1,val,8,1,1,186607 +pos,POS-C022286,Cc1cc(=O)oc(C)c1C(=O)Nc1ccccc1C(=O)N1CCCC1,val,5,1,1,253146 +pos,POS-C022291,Cc1cc(=O)oc2c3c(cc(OCC(=O)N[C@H](Cc4ccccc4)C(=O)O)c12)OC(C)(C)CC3,val,8,1,1,386090 +pos,POS-C022297,Cc1cc(=O)oc2cc(NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)ccc12,val,7,1,1,404397 +pos,POS-C022300,Cc1cc(=O)oc2cc(OC(C)C(=O)NC(Cc3c[nH]c4ccc(O)cc34)C(=O)O)ccc12,val,5,1,1,493586 +pos,POS-C022310,Cc1cc(Br)c(S(=O)(=O)Nc2ccncc2)cc1C,val,8,1,1,39132 +pos,POS-C022315,Cc1cc(Br)ccc1NC(=O)C1CCN(C(=O)c2cccn2-c2cccnc2)CC1,val,5,1,1,351793 +pos,POS-C022319,Cc1cc(Br)ccc1OCCSc1ncccn1,val,5,1,1,39187 +pos,POS-C022325,Cc1cc(C(=O)CN2CCCC2)c(C)n1-c1ccc(F)cc1,val,8,1,1,220522 +pos,POS-C022327,Cc1cc(C(=O)N(C)C(C)CO)c2ccccc2n1,val,8,1,1,99083 +pos,POS-C022328,Cc1cc(C(=O)N(C)C2CN(c3nccnc3C#N)C2)nn1C,val,8,1,1,513781 +pos,POS-C022336,Cc1cc(C(=O)N(Cc2cc(C3CC3)n(C)n2)Cc2ccco2)no1,val,13,1,2,219035 +pos,POS-C022345,Cc1cc(C(=O)N2CC(n3cc(-c4ccccc4)nn3)C2)c(C)o1,val,5,1,1,473257 +pos,POS-C022350,Cc1cc(C(=O)N2CCC(F)(c3cccc(C(F)(F)F)c3)C2)nc2[nH]c(=O)[nH]c(=O)c12,val,5,1,1,275297 +pos,POS-C022367,Cc1cc(C(=O)N2CCCC(c3nc4ccccc4o3)C2)nc(C2CC2)n1,val,8,1,1,313723 +pos,POS-C022375,Cc1cc(C(=O)N2CCCN(c3ccc(Cl)c(Cl)c3)CC2)n[nH]1,val,8,1,1,133169 +pos,POS-C022378,Cc1cc(C(=O)N2CCN(C(=O)c3ncccc3O)CC2)c(C)o1,val,7,1,1,176282 +pos,POS-C022383,Cc1cc(C(=O)N2CCN(CC(O)c3ccco3)CC2)no1,val,5,1,1,103378 +pos,POS-C022391,Cc1cc(C(=O)N2CCN(c3ncccn3)CC2)nc(C2CC2)n1,val,5,1,1,525171 +pos,POS-C022395,Cc1cc(C(=O)N2CCOCC2)ccc1NC(=O)N1CCC(C2CC2)C1,val,8,1,1,297944 +pos,POS-C022399,Cc1cc(C(=O)N2CCOc3ccccc3C2C(=O)O)ncn1,val,5,1,1,124357 +pos,POS-C022405,Cc1cc(C(=O)N2CCc3cc(F)ccc32)ncn1,val,8,1,1,508991 +pos,POS-C022409,Cc1cc(C(=O)N2N=C(C(F)F)CC2(O)C(F)F)nn1C,val,5,1,1,12784 +pos,POS-C022415,Cc1cc(C(=O)NC(C)C2CCCO2)cc(C)c1OCC(=O)O,val,5,1,1,470762 +pos,POS-C022418,Cc1cc(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)n[nH]1,val,5,1,1,128189 +pos,POS-C022421,Cc1cc(C(=O)NC2(C)CCCc3ccccc32)no1,val,5,1,1,134489 +pos,POS-C022425,Cc1cc(C(=O)NC2CC(n3cncn3)C2)ccc1F,val,5,1,1,63804 +pos,POS-C022431,Cc1cc(C(=O)NC2CCCCNC2=O)nn1-c1ccccc1Cl,val,8,1,1,174196 +pos,POS-C022443,Cc1cc(C(=O)NCC(c2ccco2)N2CCOCC2)no1,val,8,1,1,103347 +pos,POS-C022444,Cc1cc(C(=O)NCC(c2ccsc2)c2ccco2)c(C)o1,val,5,1,1,169538 +pos,POS-C022449,Cc1cc(C(=O)NCC2CCN(CC(F)(F)F)C2)n[nH]1,val,8,1,1,30206 +pos,POS-C022476,Cc1cc(C(=O)NCc2ccccc2Cl)n(C2CCOCC2)n1,val,8,1,1,178449 +pos,POS-C022482,Cc1cc(C(=O)NNC(=S)NC(=O)c2ccccc2I)n[nH]1,val,5,1,1,38422 +pos,POS-C022494,Cc1cc(C(=O)Nc2ccc(-n3nc(C)cc3C)c(F)c2)ncn1,val,8,1,1,164340 +pos,POS-C022496,Cc1cc(C(=O)Nc2ccc(C(N)=O)c(N3CCCCC3)c2)n(C)n1,val,8,1,1,229270 +pos,POS-C022499,Cc1cc(C(=O)Nc2ccc(OC(F)F)c(F)c2)nn1-c1ccccc1,val,8,1,1,200034 +pos,POS-C022546,Cc1cc(C(=O)O)c2c(C(C)C)noc2n1,val,5,1,1,13417 +pos,POS-C022552,Cc1cc(C(=O)O)c2cnn(C)c2n1,val,8,1,1,446314 +pos,POS-C022559,Cc1cc(C(=O)O)ccc1N1CCNC1=O,val,8,1,1,13376 +pos,POS-C022569,Cc1cc(C(=O)O)nc2ccccc12,val,8,1,1,448801 +pos,POS-C022575,Cc1cc(C(=O)O)nn1-c1cccc(F)c1,val,6,1,1,504999 +pos,POS-C022576,Cc1cc(C(=O)O)nn1-c1ccccc1,val,6,1,1,503726 +pos,POS-C022606,Cc1cc(C(F)(F)F)nc2sc(C(=O)c3ccccc3)c(N)c12,val,9,1,1,116500 +pos,POS-C022624,Cc1cc(C(F)F)nn1CC(=O)O,val,5,1,1,433687 +pos,POS-C022631,Cc1cc(C)c(-c2c(O)c3cnn(-c4ccccc4)c3[nH]c2=O)c(C)c1,val,6,1,1,307103 +pos,POS-C022636,Cc1cc(C)c(-c2noc(C)n2)c(NC(=O)C2CCCCC2)n1,val,16,1,2,187849 +pos,POS-C022642,Cc1cc(C)c(C#N)c(N2CC(Cn3cc(Br)cn3)C2)n1,val,8,1,1,91826 +pos,POS-C022644,Cc1cc(C)c(C#N)c(N2CCC(C(=O)NC(C)(C)C)C2)n1,val,8,1,1,193237 +pos,POS-C022648,Cc1cc(C)c(C#N)c(SCCC(=O)NCCc2ccccc2)n1,val,8,1,1,256760 +pos,POS-C022650,Cc1cc(C)c(C(=O)CSc2nnc(-c3ccc(Cl)cc3Cl)n2N)c(C)c1,val,8,1,1,244681 +pos,POS-C022653,Cc1cc(C)c(C(=O)N2CC(S(=O)(=O)Cc3ccco3)C2)c(C)c1,val,8,1,1,223100 +pos,POS-C022664,Cc1cc(C)c(C(=O)NCC2CCN(Cc3ccco3)CC2)c(C)c1,val,8,1,1,488580 +pos,POS-C022670,Cc1cc(C)c(C(=O)NCc2nccnc2-c2cccnc2)c(C)c1,val,8,1,1,282963 +pos,POS-C022674,Cc1cc(C)c(C)c(S(=O)(=O)N(C)C2CN(c3nccnc3C#N)C2)c1C,val,5,1,1,262947 +pos,POS-C022680,Cc1cc(C)c(C)c(S(=O)(=O)NC(Cc2ccccc2)C(=O)O)c1C,val,5,1,1,263527 +pos,POS-C022685,Cc1cc(C)c(C)c(S(=O)(=O)NCCN(CCO)S(=O)(=O)c2c(C)c(C)cc(C)c2C)c1C,val,8,1,1,372459 +pos,POS-C022692,Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccn3nccc3c2)c1C,val,8,1,1,524173 +pos,POS-C022699,Cc1cc(C)c(CNC(=O)N2CCN(C(C(N)=O)c3ccccc3)CC2)c(C)c1,val,7,1,1,359260 +pos,POS-C022703,Cc1cc(C)c(CNC(=O)c2cc(Cl)c3c(c2C)O[C@@](C)(C2CCC(N(C)C)CC2)O3)c(=O)[nH]1,val,21,1,1,388654 +pos,POS-C022734,Cc1cc(C)c(NC(=O)c2cc3ccccc3nc2N)c(C)c1,val,8,1,1,479225 +pos,POS-C022741,Cc1cc(C)c(OCC(=O)NCc2cccnc2)c(Br)c1,val,8,1,1,129294 +pos,POS-C022751,Cc1cc(C)c(S(=O)(=O)N2CCN=C2c2ccccc2)c(C)c1,val,5,1,1,217250 +pos,POS-C022759,Cc1cc(C)c(S(=O)(=O)Nc2ccc3c(c2)N(C(=O)C(C)C)CCC3)cc1C,val,8,1,1,343099 +pos,POS-C022764,Cc1cc(C)c(S(=O)(=O)n2cc(C)cc2C)c(C)c1,val,5,1,1,104526 +pos,POS-C022770,Cc1cc(C)c2c(C3CC3)nn(CC(=O)O)c2n1,val,8,1,1,43421 +pos,POS-C022771,Cc1cc(C)c2c(CN3CCN(c4ccccn4)CC3)cc(=O)oc2c1,val,5,1,1,487486 +pos,POS-C022776,Cc1cc(C)c2c(N)c(C(=O)OCc3ccccc3)sc2n1,val,8,1,1,164627 +pos,POS-C022788,Cc1cc(C)c2c(n1)nn1c(NC3CCCCC3)cc(C)nc21,val,6,1,1,228924 +pos,POS-C022799,Cc1cc(C)c2ccc(N3CCC(COc4cnccn4)CC3)nc2n1,val,6,1,1,290336 +pos,POS-C022812,Cc1cc(C)c2nc(Nc3nc(=O)c(C)c(C)[nH]3)nc(C)c2c1,val,5,1,1,177092 +pos,POS-C022815,Cc1cc(C)c2oc(-c3cccc(NC(=S)NC(=O)c4cccnc4)c3)nc2c1,val,5,1,1,329489 +pos,POS-C022826,Cc1cc(C)cc(-c2nnc3sc(-c4cccs4)nn23)c1,val,5,1,1,84416 +pos,POS-C022840,Cc1cc(C)cc(C(=O)NCC(=O)NCc2ccccc2-n2ccnc2)c1,val,8,1,1,313684 +pos,POS-C022841,Cc1cc(C)cc(C(=O)NCC(=O)O)c1,val,8,1,1,14958 +pos,POS-C022842,Cc1cc(C)cc(C(=O)NCC2(c3ccccc3)CCOCC2)c1,val,9,1,1,542971 +pos,POS-C022856,Cc1cc(C)cc(C2(C(=O)N3CCN(C(=O)CN4CCOCC4)CC3)CC2)c1,val,8,1,1,345752 +pos,POS-C022871,Cc1cc(C)cc(NC(=O)CN2CCC(c3cc(=O)[nH]c(=O)[nH]3)C2)c1,val,8,1,1,225736 +pos,POS-C022879,Cc1cc(C)cc(NC(=O)Cn2cnc3ccccc3c2=O)c1,val,5,1,1,207085 +pos,POS-C022881,Cc1cc(C)cc(NC(=O)N2CCC(n3cnc4ccc(C)cc4c3=O)CC2)c1,val,5,1,1,356034 +pos,POS-C022882,Cc1cc(C)cc(NC(=O)N2CCCC(COc3ccncc3)C2)c1,val,8,1,1,295016 +pos,POS-C022892,Cc1cc(C)cc(NC(N)=Nc2ccccc2C(F)(F)F)c1,val,8,1,1,126111 +pos,POS-C022910,Cc1cc(C)cc(OCC(=O)Nc2c(C)ccc3nsnc23)c1,val,5,1,1,167402 +pos,POS-C022929,Cc1cc(C)n(-c2cc(N3CCN(C(=O)COc4ccc(Cl)cc4)CC3)nc(C)n2)n1,val,8,1,1,339019 +pos,POS-C022938,Cc1cc(C)n(-c2cc(OCC3CCN(C(=O)Nc4ccccc4)CC3)ncn2)n1,val,8,1,1,341373 +pos,POS-C022945,Cc1cc(C)n(-c2ccc(=O)n(CC3CN(c4ncnc5c4CCC5)C3)n2)n1,val,5,1,1,290875 +pos,POS-C022950,Cc1cc(C)n(-c2ccc(C(=O)NC(C)c3ccccc3)cc2)n1,val,7,1,1,539024 +pos,POS-C022968,Cc1cc(C)n(-c2ccc(NC(=O)[C@@H]3C[C@H]3c3ccc(F)cc3)cn2)n1,val,7,1,1,279802 +pos,POS-C022973,Cc1cc(C)n(-c2ccc(NCCNC(=O)c3cccs3)nn2)n1,val,8,1,1,518475 +pos,POS-C022983,Cc1cc(C)n(-c2cncc(N3CCC(C(=O)N4CCCC4)CC3)n2)n1,val,8,1,1,269443 +pos,POS-C022985,Cc1cc(C)n(-c2nc(-c3ccccc3)cc(=O)n2CC(=O)N2CCCc3ccccc32)n1,val,8,1,1,384731 +pos,POS-C022987,Cc1cc(C)n(-c2nc(-c3ccccc3)cc(=O)n2CC(=O)Nc2ccc3c(c2)OCO3)n1,val,8,1,1,363271 +pos,POS-C022988,Cc1cc(C)n(-c2nc(-c3cccnc3)nc3ccccc23)n1,val,6,1,1,202272 +pos,POS-C022989,Cc1cc(C)n(-c2nc(C)c(C)c(=O)n2CC(=O)NCc2ccc3c(c2)OCO3)n1,val,8,1,1,542542 +pos,POS-C022991,Cc1cc(C)n(-c2nc(CCNC(=O)Cc3ccccc3)cs2)n1,val,8,1,1,219513 +pos,POS-C022995,Cc1cc(C)n(-c2nc3ccccc3nc2Nc2ccccc2Cl)n1,val,9,1,2,240965 +pos,POS-C022996,Cc1cc(C)n(-c2nccnc2N2CCc3ccccc3C2)n1,val,8,1,1,214436 +pos,POS-C022997,Cc1cc(C)n(-c2nccnc2Oc2ccc(Cl)cc2)n1,val,8,1,1,512355 +pos,POS-C023015,Cc1cc(C)n(C(CNC(=O)CN2C(=O)CCC2=O)c2ccco2)n1,val,8,1,1,181316 +pos,POS-C023020,Cc1cc(C)n(C(CNC(=O)c2cccn(C)c2=O)c2ccsc2)n1,val,8,1,1,218857 +pos,POS-C023024,Cc1cc(C)n(C(CNS(=O)(=O)c2cn(C)cn2)c2ccco2)n1,val,8,1,1,104207 +pos,POS-C023029,Cc1cc(C)n(CC(=O)NC[C@H]2CC[C@@H](c3ncn[nH]3)O2)n1,val,8,1,1,76133 +pos,POS-C023030,Cc1cc(C)n(CC(=O)NCc2ccccc2OC(F)(F)F)n1,val,8,1,1,92553 +pos,POS-C023038,Cc1cc(C)n(CC2CCN(C(=O)CSCc3ccccc3)CC2)n1,val,5,1,1,298060 +pos,POS-C023044,Cc1cc(C)n(CCC(=O)Nc2cc(Cl)cc(Cl)c2)n1,val,8,1,1,454026 +pos,POS-C023055,Cc1cc(C)n(CCNC(=O)c2cc(C(F)(F)F)nc(C)n2)n1,val,8,1,1,509982 +pos,POS-C023058,Cc1cc(C)n(CCNC(=O)c2cccc(Br)c2)n1,val,8,1,1,65039 +pos,POS-C023059,Cc1cc(C)n(CCNC(=O)c2nc(-n3cccc3)sc2C)n1,val,8,1,1,140450 +pos,POS-C023072,Cc1cc(C)n(Cc2cccc(C(=O)O)c2)n1,val,8,1,1,41996 +pos,POS-C023087,Cc1cc(C)n2nc(C(=O)N3CCCC(Oc4cccnn4)C3)nc2n1,val,5,1,1,468839 +pos,POS-C023100,Cc1cc(C)n2nc(SCc3nnc(SCc4ccccc4)n3N)nc2n1,val,8,1,1,173553 +pos,POS-C023103,Cc1cc(C)n2ncc(C(=O)NCC(C(=O)O)c3ccccc3)c2n1,val,8,1,1,529284 +pos,POS-C023112,Cc1cc(C)nc(-n2nccc2NC(=O)N2CC(C)CC2(C)C)n1,val,8,1,1,193540 +pos,POS-C023114,Cc1cc(C)nc(C(=O)Nc2ccc(Br)cc2F)n1,val,5,1,1,36318 +pos,POS-C023115,Cc1cc(C)nc(C(=O)Nc2ccc(OC(F)(F)F)cc2)n1,val,8,1,1,57638 +pos,POS-C023122,Cc1cc(C)nc(N2CC3CN(C(=O)c4c(-n5nccn5)cccc4[N+](=O)[O-])CC3C2)n1,val,5,1,1,314305 +pos,POS-C023126,Cc1cc(C)nc(N2CCC(C(=O)NCCn3cccn3)CC2)n1,val,8,1,1,193564 +pos,POS-C023140,Cc1cc(C)nc(NC(=NC2CCCC2)NC(=O)Nc2ccccc2)n1,val,5,1,1,265994 +pos,POS-C023146,Cc1cc(C)nc(NC(=O)c2c(-c3ccccc3)noc2C)c1,val,8,1,1,207027 +pos,POS-C023149,Cc1cc(C)nc(NC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)n1,val,8,1,1,265585 +pos,POS-C023162,Cc1cc(C)nc(NCc2nc3ccccc3n2C)n1,val,8,1,1,97217 +pos,POS-C023173,Cc1cc(C)nc(OC2CCC(NC(=O)Cn3c(=O)oc4ccccc43)CC2)n1,val,5,1,1,318648 +pos,POS-C023178,Cc1cc(C)nc(OC2CCCN(C(=O)c3ccccc3C)C2)n1,val,8,1,1,480550 +pos,POS-C023183,Cc1cc(C)nc(SCC(=O)N/N=C/c2cccc(O)c2)n1,val,8,1,1,94241 +pos,POS-C023193,Cc1cc(C)nc(SCCn2c(N3CCC(C)CC3)nc3c2c(=O)[nH]c(=O)n3C)n1,val,8,1,1,298357 +pos,POS-C023205,Cc1cc(C2CCCN(C(=O)Cn3cc(C(N)=O)c4ccccc43)C2)n[nH]1,val,8,1,1,290463 +pos,POS-C023210,Cc1cc(C2CCCN2C(=O)NCCC(C)C)no1,val,7,1,1,78598 +pos,POS-C023213,Cc1cc(C2CCCN2C(=O)c2ccc3[nH]ncc3c2)no1,val,5,1,1,127929 +pos,POS-C023214,Cc1cc(C2CCCN2C(=O)c2cncc(Br)c2)on1,val,8,1,1,60063 +pos,POS-C023215,Cc1cc(C2CCCN2C(=O)c2nc3cccnc3s2)no1,val,8,1,1,88236 +pos,POS-C023221,Cc1cc(C2OCCO2)c(C)cc1CNC1CCOC(C)(C)C1,val,8,1,1,272190 +pos,POS-C023224,Cc1cc(CC(=O)NC2CCN(C(=O)NC(C)(C)C)CC2)no1,val,8,1,1,154369 +pos,POS-C023226,Cc1cc(CC(=O)N[C@@H]2CC(Cn3ccnc3-c3ccccc3)C[C@H]2O)n[nH]1,val,8,1,1,320521 +pos,POS-C023230,Cc1cc(CC(C)CC(C)(C)C)n(O)c(=O)c1,val,8,1,1,78909 +pos,POS-C023235,Cc1cc(CCC(=O)N[C@@H]2CC(Cn3cccn3)C[C@H]2O)cc(C)n1,val,8,1,1,269051 +pos,POS-C023251,Cc1cc(CN2CCC(c3c[nH]c4ccccc34)CC2)oc1C(=O)O,val,5,1,1,483154 +pos,POS-C023274,Cc1cc(CNC(=O)c2cncc(C(=O)NCc3ccc(F)c(C)c3)c2)ccc1F,val,8,1,1,349734 +pos,POS-C023279,Cc1cc(CNc2ccc(Cl)cn2)nc(N2CCCCC2)n1,val,8,1,1,141421 +pos,POS-C023283,Cc1cc(COCC(=O)N2C3CCC2c2ccccc23)no1,val,5,1,1,171523 +pos,POS-C023294,Cc1cc(Cl)cc2sc(N(Cc3ccccn3)C(=O)CN(C)S(C)(=O)=O)nc12,val,5,1,1,212701 +pos,POS-C023297,Cc1cc(Cl)cc2sc(NCCCn3ccnc3)nc12,val,8,1,1,63270 +pos,POS-C023305,Cc1cc(Cl)ccc1NC(=O)CN1C(=O)c2cccc3cccc1c23,val,5,1,1,274412 +pos,POS-C023308,Cc1cc(Cl)ccc1OC(C)C(=O)N1CCCN(C(=O)C(C)Oc2ccc(Cl)cc2C)CC1,val,5,1,1,495219 +pos,POS-C023322,Cc1cc(Cn2nnc(C(=O)N3CCC3c3ccc(Cl)cc3)c2C)on1,val,5,1,1,208965 +pos,POS-C023336,Cc1cc(F)cc(S(=O)(=O)N2CCCC(c3n[nH]c(=O)[nH]3)C2)c1,val,5,1,1,68556 +pos,POS-C023339,Cc1cc(F)ccc1-c1ccc(CNCC(C)(O)CN2CCOCC2)o1,val,8,1,1,297657 +pos,POS-C023343,Cc1cc(F)ccc1-n1ccc(C(=O)N2CCc3ccccc3C2CO)n1,val,8,1,1,308151 +pos,POS-C023352,Cc1cc(F)ccc1S(=O)(=O)N1CC(Cn2ccnn2)C1,val,13,1,2,43337 +pos,POS-C023353,Cc1cc(F)ccc1S(=O)(=O)N1CCC(COc2ccc(C3CC3)nn2)C1,val,8,1,1,258428 +pos,POS-C023364,Cc1cc(F)cnc1C(=O)N1CCN(S(=O)(=O)C2CC2)CC1,val,5,1,1,71286 +pos,POS-C023369,Cc1cc(I)ccc1-n1[nH]c(C(F)(F)F)cc1=O,val,5,1,1,448656 +pos,POS-C023375,Cc1cc(N(C)C)nc(CNC(=O)c2ccc3c(c2)OCO3)n1,val,8,1,1,135881 +pos,POS-C023377,Cc1cc(N(C)C)nc(N2CCN(C(=O)c3ccco3)CC2)n1,val,7,1,1,146610 +pos,POS-C023380,Cc1cc(N(C)C)nc(N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)n1,val,7,1,1,185825 +pos,POS-C023388,Cc1cc(N(C)C2CCN(C(=O)c3cccc(Cl)c3)CC2)ncn1,val,8,1,1,220184 +pos,POS-C023394,Cc1cc(N(C)CC2COc3ccccc3O2)nc(-c2cccnc2)n1,val,7,1,1,283019 +pos,POS-C023404,Cc1cc(N)nc(SCc2nnc(-c3ccc(F)cc3)o2)n1,val,8,1,1,57945 +pos,POS-C023414,Cc1cc(N2CC(Cn3cc(Br)cn3)C2)nc(C2CC2)n1,val,8,1,1,98098 +pos,POS-C023438,Cc1cc(N2CCC(CNC(=O)CCCc3ccccc3)CC2)ccn1,val,6,1,1,546291 +pos,POS-C023440,Cc1cc(N2CCC(CNS(=O)(=O)c3ccccc3)CC2)ccn1,val,5,1,1,227902 +pos,POS-C023444,Cc1cc(N2CCC(COc3ccccn3)C2)nc(C2CC2)n1,val,8,1,1,475549 +pos,POS-C023445,Cc1cc(N2CCC(COc3ccncc3C)CC2)nc(C)n1,val,5,1,1,476207 +pos,POS-C023448,Cc1cc(N2CCC(N(C)C(=O)C3CCCN(c4ncccn4)C3)CC2)nc(C)n1,val,8,1,1,345926 +pos,POS-C023458,Cc1cc(N2CCC(NC(=O)c3ccc4c(c3)OCO4)CC2)n[nH]1,val,8,1,1,469497 +pos,POS-C023474,Cc1cc(N2CCCC2)nc(CNC(=O)Nc2ccccc2Cl)n1,val,5,1,1,178736 +pos,POS-C023480,Cc1cc(N2CCCCC2)nc2ccccc12,val,13,1,1,99001 +pos,POS-C023482,Cc1cc(N2CCCCS2(=O)=O)cc(C)c1S(=O)(=O)NCCCN(C)C,val,5,1,1,197500 +pos,POS-C023496,Cc1cc(N2CCN(Cc3cnoc3C)CC2)nc(C2CC2)n1,val,8,1,1,191021 +pos,POS-C023497,Cc1cc(N2CCN(Cc3nnc(C4CC4)o3)CC2)ncn1,val,8,1,1,107214 +pos,POS-C023509,Cc1cc(N2CCN(c3ncnc(C4CC4)c3F)CC2)n2nccc2n1,val,8,1,1,216919 +pos,POS-C023512,Cc1cc(N2CCN(c3ncncc3C)CC2)n2nc(C)cc2n1,val,8,1,1,185019 +pos,POS-C023516,Cc1cc(N2CCOC(C(=O)NC3CC3)C2)n2ncnc2n1,val,5,1,1,72658 +pos,POS-C023517,Cc1cc(N2CCOCC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12,val,5,1,1,494936 +pos,POS-C023521,Cc1cc(N2CCOCC2)nc(CNS(=O)(=O)c2ccccc2)n1,val,7,1,1,144074 +pos,POS-C023526,Cc1cc(N2C[C@]34C=CC(O3)C(C(=O)NCCCN3CCOCC3)C4C2=O)no1,val,8,1,1,484555 +pos,POS-C023532,Cc1cc(NC(=O)C(C)n2nc3c(cc2=O)CCC3)c2ccccc2n1,val,8,1,1,283190 +pos,POS-C023539,Cc1cc(NC(=O)C2CCCC2)ccc1C(=O)O,val,8,1,1,70109 +pos,POS-C023542,Cc1cc(NC(=O)C2CCN(C3CC3)CC2)n(-c2ccccc2F)n1,val,6,1,1,261571 +pos,POS-C023547,Cc1cc(NC(=O)CC(C)C)cc(-c2nc3ncccc3o2)c1O,val,5,1,1,213879 +pos,POS-C023551,Cc1cc(NC(=O)CN(C)c2nc3c(F)cccc3s2)no1,val,8,1,1,509487 +pos,POS-C023554,Cc1cc(NC(=O)CN2CCC(NC(=O)c3ccccc3C)CC2)no1,val,8,1,1,535735 +pos,POS-C023559,Cc1cc(NC(=O)CNC2CCCC23CCOCC3)n(-c2ccc(F)cc2)n1,val,8,1,1,543474 +pos,POS-C023572,Cc1cc(NC(=O)CSc2nnc(-c3ccccc3C)o2)no1,val,8,1,1,88522 +pos,POS-C023579,Cc1cc(NC(=O)Cn2cnc3c(cnn3C)c2=O)n(Cc2ccccc2)n1,val,8,1,1,250503 +pos,POS-C023581,Cc1cc(NC(=O)Cn2cncn2)n(C(C)(C)C)n1,val,5,1,1,31747 +pos,POS-C023583,Cc1cc(NC(=O)Cn2nc(C3CC3)ccc2=O)ccc1Cl,val,10,1,2,125550 +pos,POS-C023586,Cc1cc(NC(=O)N2CCC(Cc3cnn(C)c3)C2)ccn1,val,8,1,1,146291 +pos,POS-C023587,Cc1cc(NC(=O)N2CCC(NC(=O)C3CCOCC3)CC2)on1,val,5,1,1,152955 +pos,POS-C023589,Cc1cc(NC(=O)N2CCCC(N3CCCC3=O)C2)n(-c2ccccn2)n1,val,5,1,1,266004 +pos,POS-C023604,Cc1cc(NC(=O)NCC2C[C@H]3COC[C@H]3O2)on1,val,5,1,1,30515 +pos,POS-C023613,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)C2CCCCC2)no1,val,8,1,1,484386 +pos,POS-C023623,Cc1cc(NC(=O)c2c(F)cccc2Cl)ccc1N1CCCCC1=O,val,4,1,1,244748 +pos,POS-C023627,Cc1cc(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)n(-c2ccccc2)n1,val,8,1,1,465600 +pos,POS-C023630,Cc1cc(NC(=O)c2ccc(F)c(C)n2)n(-c2ccccc2)n1,val,8,1,1,162023 +pos,POS-C023634,Cc1cc(NC(=O)c2ccc3nccn3n2)n(-c2ccccc2)n1,val,8,1,1,160343 +pos,POS-C023645,Cc1cc(NC(=O)c2cccn2C)ccc1C(=O)O,val,8,1,1,61642 +pos,POS-C023653,Cc1cc(NC(=O)c2cn(-c3ccc(C#N)cc3)cn2)ccc1Br,val,5,1,1,198619 +pos,POS-C023656,Cc1cc(NC(=O)c2cscn2)ccc1C(=O)O,val,5,1,1,505165 +pos,POS-C023671,Cc1cc(NC2CCN(c3ncnc4c3CCCC4)CC2)ncn1,val,9,1,1,232227 +pos,POS-C023674,Cc1cc(NC2CN(c3ncnc4ccsc34)C2)n2nccc2n1,val,8,1,1,124968 +pos,POS-C023689,Cc1cc(NCc2ccccn2)n2c(nc3ccccc32)c1C#N,val,5,1,1,477928 +pos,POS-C023692,Cc1cc(NCc2cn(-c3cccs3)nn2)n2nc(C)cc2n1,val,13,1,2,513197 +pos,POS-C023706,Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1,val,5,1,1,358092 +pos,POS-C023717,Cc1cc(Nc2nc(N[C@@H](C)c3ccc(F)cc3)c(C#N)cc2F)n[nH]1,val,8,1,1,203545 +pos,POS-C023732,Cc1cc(O)c2c(C)c(CC(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)c(=O)oc2c1,val,5,1,1,545058 +pos,POS-C023736,Cc1cc(O)cc(=O)n1CCC(=O)O,val,5,1,1,440721 +pos,POS-C023738,Cc1cc(O)cc(C)c1C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O,val,8,1,1,550930 +pos,POS-C023752,Cc1cc(OC2CCCN(C(=O)OC3CCOCC3)C2)nc(C)n1,val,8,1,1,194698 +pos,POS-C023760,Cc1cc(OC2CCN(C(=O)Cc3ccsc3)CC2)nc(C)n1,val,8,1,1,525560 +pos,POS-C023761,Cc1cc(OC2CCN(C(=O)Cn3cccc3)C2)nc(C)n1,val,7,1,1,519582 +pos,POS-C023772,Cc1cc(OC2CCN(S(=O)(=O)C3CC3)CC2)cc(=O)o1,val,5,1,1,74873 +pos,POS-C023773,Cc1cc(OC2CCN(S(=O)(=O)N3CCOCC3)C2)nc(C)n1,val,8,1,1,78440 +pos,POS-C023782,Cc1cc(OC2CN(C(=O)c3c(C)nn(C)c3C)C2)ccn1,val,8,1,1,519511 +pos,POS-C023784,Cc1cc(OC2CN(C(=O)c3cc4ccccc4s3)C2)cc(=O)o1,val,5,1,1,202722 +pos,POS-C023792,Cc1cc(OC2CN(C3CCN(Cc4ccccc4)CC3)C2)ccn1,val,8,1,1,488484 +pos,POS-C023793,Cc1cc(OC2CN(S(=O)(=O)CCc3ccccc3)C2)ccn1,val,8,1,1,180255 +pos,POS-C023806,Cc1cc(OCC(=O)NC2CCCc3ccccc32)cc(C)c1Cl,val,5,1,1,286214 +pos,POS-C023821,Cc1cc(OCC2CCCN(C(=O)c3c(C)noc3C)C2)ccn1,val,8,1,1,228425 +pos,POS-C023824,Cc1cc(OCC2CCCN(Cc3ccc(C#N)cc3F)C2)ccn1,val,8,1,1,286475 +pos,POS-C023825,Cc1cc(OCC2CCCN(Cc3sc(C)nc3C)C2)ccn1,val,8,1,1,233432 +pos,POS-C023827,Cc1cc(OCC2CCCN(c3nc4ccccc4o3)C2)ccn1,val,8,1,1,255977 +pos,POS-C023832,Cc1cc(OCC2CCN(CCn3nccn3)CC2)ccn1,val,8,1,1,151447 +pos,POS-C023839,Cc1cc(OCC2CCN(c3nnc(C)s3)CC2)ccn1,val,8,1,1,107067 +pos,POS-C023842,Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(COc2ccc(-c3cc(=O)[nH][s+]3[O-])cc2)c1,val,5,1,1,398656 +pos,POS-C023851,Cc1cc(OCc2nc3ccccc3s2)ccc1NC(=O)Nc1ccc(Cl)c(Cl)c1,val,5,1,1,328470 +pos,POS-C023853,Cc1cc(OCc2nnc(SCC(=O)N3CCc4ccccc43)n2C)ccc1Cl,val,8,1,1,310280 +pos,POS-C023864,Cc1cc(S(=O)(=O)N(C)[C@@H](C)C(=O)O)c2ncccc2c1,val,8,1,1,66724 +pos,POS-C023902,Cc1cc(SCC(=O)Nc2ccccc2F)nc2ccccc12,val,8,1,1,201857 +pos,POS-C023908,Cc1cc(SCc2ccccc2)nc(-c2cccnc2)n1,val,8,1,1,162635 +pos,POS-C023917,Cc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc(N3CCOCC3)cc(=O)n2c1,val,8,1,1,490469 +pos,POS-C023919,Cc1cc([C@@]23c4ccccc4C(=O)N2CCN3C(=O)c2ccc(F)c(F)c2)ccc1Cl,val,5,1,1,361636 +pos,POS-C023925,Cc1cc([N+](=O)[O-])cnc1Oc1ccc(-n2cccn2)cc1,val,8,1,1,84349 +pos,POS-C023927,Cc1cc2[nH]c(=O)cc(C)c2cc1NC(=O)C1CC1,val,5,1,1,93293 +pos,POS-C023928,Cc1cc2[nH]c(C(=O)Nc3ccccc3Br)c(CN(C)C)c2s1,val,8,1,1,169850 +pos,POS-C023935,Cc1cc2c(F)c(Oc3ncnn4cc(OC[C@@H](C)O)c(C)c34)ccc2[nH]1,val,8,1,1,248886 +pos,POS-C023940,Cc1cc2c(N3CCCC3C(=O)O)ncnc2s1,val,8,1,1,25529 +pos,POS-C023942,Cc1cc2c(N3CCN(CC(C)(O)C(F)(F)F)CC3)ncnc2s1,val,8,1,1,102369 +pos,POS-C023946,Cc1cc2c(N3CCN(c4ncnc5c4ncn5C)CC3)nccn2n1,val,8,1,1,177886 +pos,POS-C023976,Cc1cc2c(cnn2C2CCCCO2)c(Br)c1C,val,5,1,1,67815 +pos,POS-C023988,Cc1cc2cc(Nc3ccnc(Nc4ccc5[nH]c(C)cc5c4)n3)ccc2[nH]1,val,6,1,1,544872 +pos,POS-C023989,Cc1cc2cc(Oc3ccnc(Nc4cccc(CS(=O)(=O)NCCN(C)C)c4)n3)ccc2[nH]1,val,10,1,1,369064 +pos,POS-C023998,Cc1cc2ccccc2nc1C(=O)N1CC2CC1C2c1ocnc1C(N)=O,val,8,1,1,278331 +pos,POS-C024006,Cc1cc2nc(C)c(CCC(=O)O)c(C)n2n1,val,5,1,1,27642 +pos,POS-C024026,Cc1cc2ncc(C(=O)NCC(C)(C)NCC(=O)N3CCC[C@H]3C#N)cn2n1,val,13,1,1,267883 +pos,POS-C024040,Cc1cc2ncn(CC(O)COCc3ccccc3)c2cc1C,val,8,1,1,258930 +pos,POS-C024044,Cc1cc2ncnc(N3CC(CN(C)S(=O)(=O)C4CC4)C3)c2[nH]1,val,5,1,1,460116 +pos,POS-C024055,Cc1cc2occ(C(=O)NC3CC(N(CC(=O)O)CC4CC4)C3)c2cc1C,val,5,1,1,321762 +pos,POS-C024056,Cc1cc2occ(CC(=O)NC(Cc3ccccc3)C(=O)O)c2cc1C,val,5,1,1,311989 +pos,POS-C024057,Cc1cc2sc(NC(=O)Cc3ccccc3)nc2cc1Cl,val,5,1,1,118620 +pos,POS-C024068,Cc1ccc(-c2c[nH]cc2C(=O)N2CCC(S(C)(=O)=O)C2)s1,val,5,1,1,99412 +pos,POS-C024071,Cc1ccc(-c2cc(-c3ccc(F)cc3)nc(N)c2C#N)cc1,val,6,1,1,239351 +pos,POS-C024077,Cc1ccc(-c2cc(C(=O)N(C)Cc3n[nH]c(C)n3)[nH]n2)cc1,val,8,1,1,518255 +pos,POS-C024085,Cc1ccc(-c2cc(C(=O)N3CCN(C(=O)c4ccco4)CC3)no2)cc1,val,5,1,1,482143 +pos,POS-C024090,Cc1ccc(-c2cc(C(=O)NC3CC3)c3ccccc3n2)c(C)c1,val,8,1,1,308425 +pos,POS-C024105,Cc1ccc(-c2cc(CC(=O)NCCCn3ccnc3)no2)cc1,val,8,1,1,218786 +pos,POS-C024111,Cc1ccc(-c2cc(N3CCCC3)c(C#N)c3c2CSCC3)cc1,val,10,1,1,313385 +pos,POS-C024115,Cc1ccc(-c2cc3c(N4CCC(C(=O)NC(C)C)CC4)nccn3n2)c(C)c1,val,8,1,1,358966 +pos,POS-C024116,Cc1ccc(-c2cc3c(N4CCCC(C(=O)NCC5CC5)C4)nccn3n2)c(C)c1,val,8,1,1,369521 +pos,POS-C024117,Cc1ccc(-c2cc3c4nnc(CCC(=O)N5CCN(C6CCCCC6)CC5)n4ccn3n2)cc1C,val,5,1,1,553158 +pos,POS-C024120,Cc1ccc(-c2cc3ncc(-c4ccc(Cl)cc4)c(N)n3n2)cc1,val,7,1,1,532583 +pos,POS-C024129,Cc1ccc(-c2ccc(C(=O)NCCC(=O)N(C)C)c(F)c2)cc1C,val,8,1,1,288988 +pos,POS-C024138,Cc1ccc(-c2ccc(OCC(=O)Nc3cccc(C)c3)cc2)cc1,val,8,1,1,333140 +pos,POS-C024140,Cc1ccc(-c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1,val,5,1,1,263311 +pos,POS-C024142,Cc1ccc(-c2ccc(SCC(=O)N3CCCCC3)nn2)c(C)c1,val,5,1,1,262582 +pos,POS-C024161,Cc1ccc(-c2csc3c(=O)n(Cc4ccccn4)cnc23)cc1,val,16,1,2,240393 +pos,POS-C024168,Cc1ccc(-c2nc(C#N)c(NCCCN3CCOCC3)o2)cc1,val,5,1,1,225475 +pos,POS-C024169,Cc1ccc(-c2nc(C(=O)N3CCCCC3C)cs2)n1C,val,8,1,1,146089 +pos,POS-C024170,Cc1ccc(-c2nc(C(=O)NCC(N)C3CC3)cs2)o1,val,5,1,1,68836 +pos,POS-C024173,Cc1ccc(-c2nc(C(=O)O)cs2)o1,val,8,1,1,444985 +pos,POS-C024190,Cc1ccc(-c2nc3ccc(-c4nc5ccc(N6CCN(C)CC6)cc5[nH]4)cc3[nH]2)cc1,val,5,1,1,385518 +pos,POS-C024191,Cc1ccc(-c2nc3ccccc3c(=O)n2CCCn2ccnc2)cc1,val,16,1,1,308894 +pos,POS-C024192,Cc1ccc(-c2nc3cnccn3c2NCCC(=O)NC(C)c2ccccn2)cc1,val,8,1,1,354047 +pos,POS-C024196,Cc1ccc(-c2nc3nc4c(c(N5CCCC5)n3n2)CCC4)cc1,val,5,1,1,534478 +pos,POS-C024209,Cc1ccc(-c2nn3cnnc3s2)cc1NC(=O)c1cccnc1,val,10,1,2,515557 +pos,POS-C024213,Cc1ccc(-c2nnc(C)c(NCc3ccc4c(c3)OCO4)n2)cc1,val,7,1,1,247092 +pos,POS-C024220,Cc1ccc(-c2nnc(N3CCCC3)c3ccccc23)cc1C,val,6,1,1,284761 +pos,POS-C024221,Cc1ccc(-c2nnc(NC(=O)c3ccc(Br)s3)o2)cc1,val,4,1,1,55060 +pos,POS-C024233,Cc1ccc(-c2nnn(CC(=O)NC3CCCC34CCOCC4)n2)cc1,val,5,1,1,267659 +pos,POS-C024239,Cc1ccc(-c2noc(C3CC(=O)N(Cc4ccco4)C3)n2)cc1,val,5,1,1,207377 +pos,POS-C024241,Cc1ccc(-c2noc(C3CCN(S(C)(=O)=O)CC3)n2)c(=O)[nH]1,val,8,1,1,454782 +pos,POS-C024242,Cc1ccc(-c2noc(CCC3CCNC3)n2)cc1F,val,8,1,1,98774 +pos,POS-C024243,Cc1ccc(-c2noc(CCN3CCN(C(C)C)CC3)n2)cc1,val,7,1,1,531672 +pos,POS-C024247,Cc1ccc(-c2nocc2CCC(=O)NCc2cccs2)cc1,val,5,1,1,210060 +pos,POS-C024250,Cc1ccc(-c2ocnc2C(=O)Nc2cc(C)nc(C)c2)cc1,val,8,1,1,206797 +pos,POS-C024256,Cc1ccc(-n2[nH]c(C)c(N=Nc3cccc(-c4cccc(C(=O)O)c4)c3O)c2=O)cc1C,val,15,1,1,374522 +pos,POS-C024275,Cc1ccc(-n2cc(C(=O)O)ccc2=O)cc1C,val,6,1,1,453740 +pos,POS-C024277,Cc1ccc(-n2cc(C3=CCN(CC(=O)NC4CCN(Cc5ccccc5)CC4)CC3)cn2)cc1,val,5,1,1,497868 +pos,POS-C024288,Cc1ccc(-n2ccnc2N2CCN(C(=O)c3cc(=O)c4ccccc4o3)CC2)cc1,val,6,1,1,548800 +pos,POS-C024297,Cc1ccc(-n2nc(C(=O)O)cc2C)cc1,val,6,1,1,24112 +pos,POS-C024300,Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)cc2)cc1,val,5,1,1,395632 +pos,POS-C024301,Cc1ccc(-n2nc(C)c(S(=O)(=O)N3CCC(C(=O)NCc4cccs4)CC3)c2C)cc1,val,5,1,1,357936 +pos,POS-C024317,Cc1ccc(-n2ncc3c(C)nnc(SCC(=O)N4CCOCC4)c32)cc1,val,5,1,1,257295 +pos,POS-C024320,Cc1ccc(-n2ncc3c2ncn2nc(C4CCCO4)nc32)cc1Cl,val,7,1,1,161475 +pos,POS-C024324,Cc1ccc(-n2nnc(C(=O)NCc3cccnc3)c2C)c(C)c1,val,5,1,1,214868 +pos,POS-C024326,Cc1ccc(-n2nnc(C(=O)O)c2C(C)C)cc1,val,8,1,1,43410 +pos,POS-C024330,Cc1ccc(-n2nnc(CC(=O)O)c2C)cc1,val,8,1,1,25440 +pos,POS-C024339,Cc1ccc(-n2nnnc2CN2CCN(C(=O)C(C)(C)C)CC2)cc1,val,5,1,1,531845 +pos,POS-C024341,Cc1ccc(-n2nnnc2CN2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)cc1,val,5,1,1,284043 +pos,POS-C024356,Cc1ccc(/C=C2\C(=O)C3(C)CCC2C3(C)C)cc1,val,5,1,1,226511 +pos,POS-C024364,Cc1ccc(/C=N/NC(=O)c2ccccc2Oc2ccccc2)o1,val,8,1,1,241650 +pos,POS-C024376,Cc1ccc(=O)n(CC2CN(C(=O)Cc3ccc(Cl)cc3)C2)n1,val,7,1,1,523554 +pos,POS-C024385,Cc1ccc(Br)c(C(=O)N2CCC(C(=O)N(C)c3ccccc3)C2)c1,val,8,1,1,284008 +pos,POS-C024386,Cc1ccc(Br)c(S(=O)(=O)N(C)C2CCCc3nc(C)sc32)c1,val,8,1,1,136507 +pos,POS-C024398,Cc1ccc(C(=O)C(OC(=O)c2ccncc2)c2ccccc2)cc1,val,8,1,1,304601 +pos,POS-C024416,Cc1ccc(C(=O)CSc2nnc3ccc4ccccc4n23)cc1C,val,5,1,1,481618 +pos,POS-C024423,Cc1ccc(C(=O)N(CCCN)[C@@H](c2oc3cc(Cl)ccc3c(=O)c2Cc2ccccc2)C(C)C)cc1,val,8,1,1,408793 +pos,POS-C024432,Cc1ccc(C(=O)N2CCC(C)(C(=O)O)C2)cc1F,val,8,1,1,66249 +pos,POS-C024447,Cc1ccc(C(=O)N2CCC(n3ccnc3)CC2)n1C,val,8,1,1,514413 +pos,POS-C024464,Cc1ccc(C(=O)N2CCN(C(=O)c3ccc(C)c(C)c3)C(C)C2)cc1C,val,5,1,1,357634 +pos,POS-C024475,Cc1ccc(C(=O)NC(=S)N2CCCC2)cc1Br,val,10,1,2,451580 +pos,POS-C024476,Cc1ccc(C(=O)NC(=S)Nc2nc(C)cc(C)n2)c(Cl)c1,val,5,1,1,456860 +pos,POS-C024491,Cc1ccc(C(=O)NCC(C)(C)CNC(=O)c2ccc(C)o2)o1,val,13,1,1,187125 +pos,POS-C024496,Cc1ccc(C(=O)NCC2(O)CCCCCC2)n1C,val,5,1,1,113508 +pos,POS-C024502,Cc1ccc(C(=O)NCCCNC(=O)Cc2ccccc2)cn1,val,8,1,1,530601 +pos,POS-C024510,Cc1ccc(C(=O)NCCNC(=O)c2cccs2)cc1C,val,8,1,1,134772 +pos,POS-C024530,Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12,val,21,1,1,401974 +pos,POS-C024532,Cc1ccc(C(=O)Nc2ccc(Oc3cc4cnn(C)c4cc3-c3cn[nH]c3)c(F)c2)c(=O)n1-c1ccc(F)cc1,val,8,1,1,404927 +pos,POS-C024534,Cc1ccc(C(=O)Nc2ccc(SCc3cccnc3)nn2)cc1,val,8,1,1,204910 +pos,POS-C024537,Cc1ccc(C(=O)Nc2cccc(C(=O)OCC(=O)c3cccs3)c2)cc1,val,5,1,1,304709 +pos,POS-C024540,Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C,val,8,1,1,383323 +pos,POS-C024547,Cc1ccc(C(=O)Nc2cnc(-c3cccc(Cl)c3)nc2)s1,val,8,1,1,117198 +pos,POS-C024551,Cc1ccc(C(=O)Nc2nccs2)cc1S(=O)(=O)N1CCCC1,val,8,1,1,458342 +pos,POS-C024560,Cc1ccc(C(=O)O)cc1CN,val,5,1,1,440379 +pos,POS-C024562,Cc1ccc(C(=O)O)cc1NC(=O)COCC1CC1,val,5,1,1,70268 +pos,POS-C024567,Cc1ccc(C(=O)O)cc1S(=O)(=O)N1CCCCC1,val,5,1,1,48147 +pos,POS-C024579,Cc1ccc(C(=O)c2cnc3cc4c(cc3c2N2CCOCC2)OCO4)cc1C,val,5,1,1,351022 +pos,POS-C024598,Cc1ccc(C(C)C)c(OCCSc2nc3ncnc(N)c3[nH]2)c1,val,8,1,1,184960 +pos,POS-C024615,Cc1ccc(C(CNC(=O)c2ccco2)N2CCOCC2)cc1,val,9,1,1,224499 +pos,POS-C024616,Cc1ccc(C(CNC(=O)c2cnn(C)c2C2CC2)N2CCCC2)o1,val,7,1,1,269035 +pos,POS-C024626,Cc1ccc(C(O)=C2C(=O)C(=O)N(C3CCS(=O)(=O)C3)C2c2ccccc2F)cc1,val,5,1,1,331340 +pos,POS-C024643,Cc1ccc(C)c(-n2ncc(Nc3nc4c(cnn4C)c(=O)[nH]3)c2C)c1,val,8,1,1,529844 +pos,POS-C024656,Cc1ccc(C)c(C(=O)NCC2CCCn3cc(C)nc32)c1,val,8,1,1,227282 +pos,POS-C024665,Cc1ccc(C)c(C2CCCN2C(=O)Nc2cnns2)c1,val,8,1,1,101122 +pos,POS-C024666,Cc1ccc(C)c(CN2C(=O)C(O)(CC(=O)c3ccc4c(c3)OCCO4)c3ccccc32)c1,val,8,1,1,391538 +pos,POS-C024670,Cc1ccc(C)c(CN2CCN(S(=O)(=O)C3CC3)CC2)c1,val,5,1,1,521098 +pos,POS-C024680,Cc1ccc(C)c(CSc2nc(=O)c(C#N)c(C3CCCC3)[nH]2)c1,val,5,1,1,256623 +pos,POS-C024684,Cc1ccc(C)c(Cn2nc3c(S(=O)(=O)N4CCCCCC4)cccn3c2=O)c1,val,5,1,1,322070 +pos,POS-C024686,Cc1ccc(C)c(Cn2nnc(C(=O)Nc3cccc(C)c3C)c2N)c1,val,13,1,2,290228 +pos,POS-C024692,Cc1ccc(C)c(N2CCN(C(=O)c3cc(C4CC4)ncn3)CC2)c1,val,5,1,1,539899 +pos,POS-C024699,Cc1ccc(C)c(NC(=O)C2CC(=O)OC23CCCCC3)c1,val,5,1,1,531291 +pos,POS-C024704,Cc1ccc(C)c(NC(=O)CSc2nc(C)c3c(n2)CCCC3)c1,val,5,1,1,262587 +pos,POS-C024724,Cc1ccc(C)c(OCC(=O)NCc2sc(-c3cccs3)nc2C)c1,val,16,1,2,252443 +pos,POS-C024734,Cc1ccc(C)c(S(=O)(=O)N2CC(Nc3ncccn3)C2)c1,val,8,1,1,100357 +pos,POS-C024743,Cc1ccc(C)c(S(=O)(=O)N2CCn3nc4c(c3C2)CCC4)c1,val,8,1,1,525552 +pos,POS-C024749,Cc1ccc(C)c(S(=O)(=O)NCCNc2ccc(-n3cccc3)nn2)c1,val,8,1,1,222221 +pos,POS-C024761,Cc1ccc(C)c2sc(N3CCN(C(=O)c4ccc(S(=O)(=O)N5CCCC5)cc4)CC3)nc12,val,5,1,1,368962 +pos,POS-C024766,Cc1ccc(C)n1-c1sccc1C(=O)NCCS(N)(=O)=O,val,5,1,1,47117 +pos,POS-C024771,Cc1ccc(C2(C(=O)O)CCNCC2)cc1,val,8,1,1,452190 +pos,POS-C024772,Cc1ccc(C2(C)CC(C)(C)N(C(=O)CN3C(=O)CCC3=O)c3ccccc32)cc1,val,5,1,1,378744 +pos,POS-C024781,Cc1ccc(C2C(C)CCCN2CC(=O)O)cc1,val,8,1,1,109337 +pos,POS-C024782,Cc1ccc(C2C3C(=O)N(c4c(C)cc(C)cc4C)C(=O)C3N3CCCN23)cc1,val,8,1,1,368027 +pos,POS-C024788,Cc1ccc(C2CC(c3ccccc3)=NN2C(=O)c2ccc(F)cc2)o1,val,5,1,1,304165 +pos,POS-C024795,Cc1ccc(C2COCCN2C(=O)c2c[nH]c(=O)c3ccccc23)o1,val,5,1,1,246508 +pos,POS-C024804,Cc1ccc(CC(=O)N2CCCC(c3n[nH]c(=O)[nH]3)C2)cc1O,val,5,1,1,143671 +pos,POS-C024812,Cc1ccc(CC(=O)NCc2c(C(=O)O)sc3ccccc23)o1,val,5,1,1,163006 +pos,POS-C024822,Cc1ccc(CC(N)C(=O)O)cc1C,val,8,1,1,16838 +pos,POS-C024824,Cc1ccc(CC2CCCN2C(=O)NC2CCCc3nc(C)ncc32)cc1,val,8,1,1,343257 +pos,POS-C024825,Cc1ccc(CC2CCN(C(=O)c3ccc(C4(C)NC(=O)NC4=O)cc3)CC2)cc1C,val,8,1,1,379476 +pos,POS-C024826,Cc1ccc(CCC(=O)N2CC(Nc3ncccn3)C2)cc1F,val,8,1,1,174923 +pos,POS-C024827,Cc1ccc(CCC(=O)N2CCC(Oc3nccs3)C2)cc1F,val,8,1,1,468600 +pos,POS-C024830,Cc1ccc(CCCO)c(NCc2ccc3nc(NCCCN4CCOCC4)n(Cc4nc(C)ccc4O)c3c2)c1,val,24,1,1,411243 +pos,POS-C024836,Cc1ccc(CN(C)C(=O)c2cc(C(C)C)[nH]n2)o1,val,5,1,1,73438 +pos,POS-C024840,Cc1ccc(CN2CC(C(=O)CNc3ccc(F)cc3)CC2=O)cc1,val,5,1,1,284449 +pos,POS-C024843,Cc1ccc(CN2CC(C(=O)O)CC2=O)cc1,val,8,1,1,44430 +pos,POS-C024844,Cc1ccc(CN2CCCCC2c2nc(-c3ccncc3)no2)cc1,val,5,1,1,539532 +pos,POS-C024850,Cc1ccc(CNC(=O)C2(C)CCCN(C(=O)c3cccc(Br)c3)C2)cc1,val,8,1,1,545508 +pos,POS-C024865,Cc1ccc(CNC(=O)CN2CCN(c3ccccc3)CC2)cc1,val,8,1,1,294595 +pos,POS-C024872,Cc1ccc(CNC(=O)NC2CCC3(CCOCC3)CC2)c(=O)n1C,val,8,1,1,271926 +pos,POS-C024878,Cc1ccc(CNC(=O)c2cc(C(C)C)n3nccc3n2)cc1,val,8,1,1,218424 +pos,POS-C024882,Cc1ccc(CNC(=O)c2ccc(-c3cncnc3)nc2)cc1C,val,5,1,1,246864 +pos,POS-C024885,Cc1ccc(CNC(=O)c2cccc(CNC(=O)Nc3ccc4c(c3)CCC(=O)N4C)c2)cc1,val,8,1,1,496872 +pos,POS-C024907,Cc1ccc(CSC2=Nc3ccccc3C3=NC(CC(=O)NCc4cccs4)C(=O)N23)c(C)c1,val,8,1,1,550909 +pos,POS-C024924,Cc1ccc(Cc2noc(CN3CCCCC3c3nc(C)no3)n2)cc1,val,8,1,1,535267 +pos,POS-C024927,Cc1ccc(Cl)c(OCC(O)CNC(C)(C)C)c1,val,8,1,1,77706 +pos,POS-C024931,Cc1ccc(Cl)c2sc(NC(=O)C3=COCCO3)nc12,val,8,1,1,36562 +pos,POS-C024939,Cc1ccc(Cl)cc1N1CCN(C(=O)N2CCCC2)CC1,val,8,1,1,520506 +pos,POS-C024954,Cc1ccc(Cl)cc1NC(=O)c1ccnc(OC2CCOC2)c1,val,5,1,1,166246 +pos,POS-C024955,Cc1ccc(Cl)cc1NC(=O)c1csc2c1CCCC2,val,8,1,1,126024 +pos,POS-C024958,Cc1ccc(Cl)cc1S(=O)(=O)N(C)C1CN(c2cc3c(nn2)CCC3)C1,val,8,1,1,220223 +pos,POS-C024970,Cc1ccc(Cn2cccc(NC(=O)CC3(O)CCCCC3)c2=O)cc1,val,5,1,1,321604 +pos,POS-C024976,Cc1ccc(F)c(C(=O)NCC(C)(O)C(=O)O)c1,val,5,1,1,26636 +pos,POS-C024978,Cc1ccc(F)c(N2C(=O)NC(C)(Cn3cccn3)C2=O)c1,val,8,1,1,90109 +pos,POS-C024981,Cc1ccc(F)c(OCC(=O)N2CCOC3CCCCC32)c1,val,8,1,1,186423 +pos,POS-C024983,Cc1ccc(F)cc1C(=O)NC(C)(C)c1cn(C)nn1,val,5,1,1,68447 +pos,POS-C024988,Cc1ccc(F)cc1C1(c2noc(CNC(=O)C3CC3)n2)CC1,val,8,1,1,170938 +pos,POS-C025013,Cc1ccc(N2C(=O)N(Cc3ccccc3)S(=O)(=O)c3cccnc32)cc1F,val,5,1,1,275302 +pos,POS-C025016,Cc1ccc(N2CC(C(=O)N/N=C/c3ccc(Br)cc3)CC2=O)c(C)c1,val,5,1,1,281112 +pos,POS-C025019,Cc1ccc(N2CC(C(=O)N3CCN(c4ncnc5c4nnn5C)CC3)CC2=O)cc1C,val,5,1,1,490695 +pos,POS-C025032,Cc1ccc(N2CC(C(=O)Oc3cccc4ccccc34)CC2=O)cc1,val,8,1,1,330921 +pos,POS-C025041,Cc1ccc(N2CC(N(C)C(=O)Cc3c(C)noc3C)C2)nn1,val,7,1,1,146655 +pos,POS-C025053,Cc1ccc(N2CC(N(C)C(=O)c3noc4c3CCCC4)C2)nn1,val,8,1,1,184755 +pos,POS-C025056,Cc1ccc(N2CC(N(C)S(=O)(=O)c3nccn3C)C2)nn1,val,8,1,1,452399 +pos,POS-C025062,Cc1ccc(N2CC(NC(=O)N3CCCc4ccccc43)CC2=O)cc1,val,8,1,1,487455 +pos,POS-C025074,Cc1ccc(N2CCC(C(=O)O)C2=O)cc1C,val,8,1,1,44264 +pos,POS-C025076,Cc1ccc(N2CCC(NC(=O)C(C)NC(N)=O)C2=O)cc1,val,5,1,1,106640 +pos,POS-C025086,Cc1ccc(N2CCCC2)c(C(=O)NC2CCN(C3CCN(C)C3=O)CC2)c1,val,8,1,1,346106 +pos,POS-C025093,Cc1ccc(N2CCN(C(=O)N3CCOCC3)CC2)c(C)c1,val,9,1,1,194359 +pos,POS-C025109,Cc1ccc(N=c2oc3c(Cl)cc(Cl)cc3cc2C(N)=O)cc1,val,5,1,1,156370 +pos,POS-C025117,Cc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1cccc(C(=O)O)c1,val,12,1,1,361756 +pos,POS-C025120,Cc1ccc(NC(=O)C2C3NC(=S)N(C)C2(C)Oc2ccccc23)c(C)c1,val,5,1,1,315654 +pos,POS-C025123,Cc1ccc(NC(=O)C2CC2c2ccc(Cl)cc2)cc1C(N)=O,val,5,1,1,528391 +pos,POS-C025134,Cc1ccc(NC(=O)CCC(=O)N/N=C/c2cccs2)cc1C,val,5,1,1,524104 +pos,POS-C025141,Cc1ccc(NC(=O)CCSc2ccc(Cl)cc2)cc1,val,5,1,1,126003 +pos,POS-C025149,Cc1ccc(NC(=O)COc2c(C)n(CCO)ccc2=O)nc1,val,16,1,2,139131 +pos,POS-C025152,Cc1ccc(NC(=O)COc2ccccc2C)cc1NC(=O)C1CC1,val,8,1,1,483301 +pos,POS-C025157,Cc1ccc(NC(=O)CSc2ccc(-c3ccc(-n4cccn4)cc3)nn2)c(C)c1,val,8,1,1,350273 +pos,POS-C025158,Cc1ccc(NC(=O)CSc2nc(=O)cc(N)n2-c2ccccc2)cc1,val,8,1,1,247128 +pos,POS-C025166,Cc1ccc(NC(=O)Cc2csc(NC(=O)C(C)(C)C)n2)cc1Cl,val,8,1,1,178537 +pos,POS-C025179,Cc1ccc(NC(=O)N2CC(c3nc(Cc4ccccc4)no3)C2)cc1,val,5,1,1,283162 +pos,POS-C025180,Cc1ccc(NC(=O)N2CC(n3c(C(C)C)nc4ccccc43)C2)cc1,val,5,1,1,318197 +pos,POS-C025186,Cc1ccc(NC(=O)N2CCC[C@H]2c2ccon2)cc1,val,5,1,1,96234 +pos,POS-C025189,Cc1ccc(NC(=O)N2CCOC3(CCOCC3)C2)cc1C,val,13,1,2,192516 +pos,POS-C025196,Cc1ccc(NC(=O)NCC(c2ccc3c(c2)OCO3)N2CCN(C)CC2)cc1,val,8,1,1,343411 +pos,POS-C025200,Cc1ccc(NC(=O)NCCCn2ncccc2=O)c(C)c1,val,5,1,1,519613 +pos,POS-C025201,Cc1ccc(NC(=O)NCCNc2ccc(-n3cccn3)nn2)cc1,val,5,1,1,177849 +pos,POS-C025206,Cc1ccc(NC(=O)NNC(=O)c2ccc(Br)cc2)cc1,val,5,1,1,86604 +pos,POS-C025215,Cc1ccc(NC(=O)Nc2ccccc2)cc1N1CCCC1=O,val,8,1,1,473893 +pos,POS-C025221,Cc1ccc(NC(=O)[C@@H](C)N)cc1OCC(F)F,val,5,1,1,29031 +pos,POS-C025227,Cc1ccc(NC(=O)c2cc(C(=O)O)nn2C)cc1,val,5,1,1,40377 +pos,POS-C025228,Cc1ccc(NC(=O)c2cc(C(C)C)oc2C)c(C)n1,val,5,1,1,142181 +pos,POS-C025243,Cc1ccc(NC(=O)c2ccc3c(c2)OCCO3)cc1NC(=O)c1ccc2nc(OCCN3CCCC3)ccc2c1,val,8,1,1,410444 +pos,POS-C025249,Cc1ccc(NC(=O)c2cccc3c2-c2ccccc2C3=O)cc1,val,5,1,1,303081 +pos,POS-C025253,Cc1ccc(NC(=O)c2ccco2)cc1NC(=O)COc1ccc(Cl)cc1C,val,8,1,1,306343 +pos,POS-C025258,Cc1ccc(NC(=O)c2cn(-c3cc(N(C)C)ncn3)cn2)cc1F,val,8,1,1,167048 +pos,POS-C025261,Cc1ccc(NC(=O)c2n[nH]nc2-c2ccccc2)cc1Cl,val,5,1,1,118773 +pos,POS-C025270,Cc1ccc(NC(=S)NNC(=O)c2c(Cl)c(C)nn2C)cc1,val,8,1,1,65469 +pos,POS-C025280,Cc1ccc(NCCNS(=O)(=O)c2cc(C)c(C)cc2C)nn1,val,8,1,1,149297 +pos,POS-C025285,Cc1ccc(NS(=O)(=O)CC23CCC(CC2=O)C3(C)C)cc1C,val,5,1,1,234250 +pos,POS-C025286,Cc1ccc(NS(=O)(=O)Cc2ccc(Br)cc2)nc1,val,5,1,1,39127 +pos,POS-C025307,Cc1ccc(Nc2nc(N)c3ccccc3n2)cc1Cl,val,5,1,1,456137 +pos,POS-C025313,Cc1ccc(Nc2nc(Nc3ccccc3)c3cnn(C)c3n2)cc1C,val,7,1,1,283536 +pos,POS-C025335,Cc1ccc(OC(C)C(=O)Nc2ccc3ccccc3c2)c(C)c1,val,5,1,1,541998 +pos,POS-C025338,Cc1ccc(OC2CCCN(C(=O)C3CC(=O)N(C)C3)C2)nn1,val,8,1,1,149442 +pos,POS-C025343,Cc1ccc(OC2CCCN(C(=O)c3ccsc3)C2)nn1,val,5,1,1,96392 +pos,POS-C025372,Cc1ccc(OCC(=O)NCC2CC(=O)N(c3ccc(F)cc3)C2)cc1,val,8,1,1,482601 +pos,POS-C025373,Cc1ccc(OCC(=O)NCCCNC(=O)c2cccnc2)cc1,val,8,1,1,221244 +pos,POS-C025377,Cc1ccc(OCC(=O)Nc2c(Cl)ccc3nsnc23)cc1C,val,5,1,1,119993 +pos,POS-C025381,Cc1ccc(OCC(=O)Nc2ncc(-c3ccccn3)s2)c(C)c1,val,8,1,1,207106 +pos,POS-C025382,Cc1ccc(OCC(O)CN(CCO)Cc2ccccc2)c(C)c1,val,8,1,1,298496 +pos,POS-C025391,Cc1ccc(OCC2CCN(C(=O)c3cc(C)c(F)cn3)C2)nn1,val,8,1,1,174941 +pos,POS-C025394,Cc1ccc(OCC2CCN(C(=O)c3cccc(Br)c3)C2)nn1,val,5,1,1,169822 +pos,POS-C025396,Cc1ccc(OCC2CCN(S(=O)(=O)Cc3cccc(C(F)(F)F)c3)C2)nn1,val,8,1,1,530066 +pos,POS-C025400,Cc1ccc(OCC2CCN(c3nc4ccc(F)cc4o3)C2)nn1,val,5,1,1,166983 +pos,POS-C025402,Cc1ccc(OCC2CCN(c3ncccc3C#N)CC2)nn1,val,8,1,1,177111 +pos,POS-C025405,Cc1ccc(OCCCC(=O)N2CCCc3ccc(C(N)=O)nc32)cc1C,val,8,1,1,542783 +pos,POS-C025406,Cc1ccc(OCCCC(=O)NCCc2ccccc2)c(C)c1,val,8,1,1,295893 +pos,POS-C025417,Cc1ccc(OCCn2c(SCCO)nc3c(N)ncnc32)cc1,val,8,1,1,140191 +pos,POS-C025421,Cc1ccc(OCc2cccc(C(=O)N3CC(C#N)C3)c2)cn1,val,5,1,1,206792 +pos,POS-C025423,Cc1ccc(OCc2nn3c(-c4ccoc4C)nnc3s2)cc1C,val,8,1,1,522854 +pos,POS-C025426,Cc1ccc(OCc2nnc3sc(-c4cccs4)nn23)cc1,val,5,1,1,84396 +pos,POS-C025439,Cc1ccc(S(=O)(=O)CC(=O)Nc2nc(-c3ccc4c(c3)OCO4)cs2)cc1,val,8,1,1,241839 +pos,POS-C025441,Cc1ccc(S(=O)(=O)CC(=O)c2ccc3ccccc3c2)cc1,val,5,1,1,242294 +pos,POS-C025450,Cc1ccc(S(=O)(=O)Cc2nc(=O)c3ccccc3[nH]2)cc1,val,8,1,1,121208 +pos,POS-C025454,Cc1ccc(S(=O)(=O)Cc2noc(C(C)C)n2)cc1C,val,8,1,1,510590 +pos,POS-C025464,Cc1ccc(S(=O)(=O)N(C)c2c(C)ccc(S(=O)(=O)n3nc(C)cc3C)c2C)cc1,val,5,1,1,320203 +pos,POS-C025466,Cc1ccc(S(=O)(=O)N(CC(=O)NC2CCCCCC2)Cc2cccc(C)c2)cc1,val,8,1,1,371307 +pos,POS-C025472,Cc1ccc(S(=O)(=O)N(c2nc(N(C)C)nc(N(C)C)n2)n2cnnc2)cc1,val,5,1,1,147069 +pos,POS-C025477,Cc1ccc(S(=O)(=O)N2C(=O)CCC2C(=O)N2CCN(c3ccccn3)CC2)cc1,val,8,1,1,318677 +pos,POS-C025489,Cc1ccc(S(=O)(=O)N2CCC(n3cnc4ccc(C)cc4c3=O)CC2)cc1,val,5,1,1,315775 +pos,POS-C025492,Cc1ccc(S(=O)(=O)N2CCCC(NS(C)(=O)=O)C2)cc1F,val,5,1,1,50047 +pos,POS-C025498,Cc1ccc(S(=O)(=O)N2CCCC2C(=O)O)s1,val,8,1,1,4097 +pos,POS-C025503,Cc1ccc(S(=O)(=O)N2CCCCC2C(=O)O)cc1,val,8,1,1,48108 +pos,POS-C025507,Cc1ccc(S(=O)(=O)N2CCCc3cc(NC(=O)Cc4ccc(F)cc4)ccc32)cc1,val,8,1,1,364521 +pos,POS-C025508,Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCN3)CC2)cc1,val,8,1,1,150843 +pos,POS-C025512,Cc1ccc(S(=O)(=O)N2CCN(CC(=O)N/N=C/c3cccc4ccccc34)CC2)cc1,val,8,1,1,367387 +pos,POS-C025516,Cc1ccc(S(=O)(=O)N2CCOC(CC(=O)O)C2)cc1C,val,5,1,1,74848 +pos,POS-C025522,Cc1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(=O)N2CCC2)cc1,val,8,1,1,287137 +pos,POS-C025524,Cc1ccc(S(=O)(=O)NC(=O)NN2CC3CCCC3C2)cc1,val,8,1,1,108734 +pos,POS-C025530,Cc1ccc(S(=O)(=O)NC(=O)c2cnn(-c3ccccc3)n2)cc1,val,5,1,1,121569 +pos,POS-C025534,Cc1ccc(S(=O)(=O)NC(CCC(=O)O)C(=O)O)c(C)c1N(C)S(C)(=O)=O,val,5,1,1,110860 +pos,POS-C025543,Cc1ccc(S(=O)(=O)NCC2CC(=O)N(Cc3ccc(F)cc3)C2)c(C)c1,val,8,1,1,289059 +pos,POS-C025553,Cc1ccc(S(=O)(=O)NC[Si](C)(C)Cc2ccccc2)cc1,val,5,1,1,191689 +pos,POS-C025563,Cc1ccc(S(=O)(=O)Nc2c(C)nc(N3CCCC3)nc2C)cc1,val,8,1,1,188276 +pos,POS-C025572,Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)CN(C(=O)c2ccco2)CC3)c(C)c1,val,8,1,1,334247 +pos,POS-C025581,Cc1ccc(S(=O)(=O)OCCOCCOCCOc2ccc(/C=C/c3ccc(N(C)C(=O)OC(C)(C)C)cc3)cn2)cc1,val,8,1,1,411019 +pos,POS-C025586,Cc1ccc(S(=O)(=O)c2cnc3ccccc3c2N2CCCC2)cc1C,val,8,1,1,313096 +pos,POS-C025590,Cc1ccc(S(=O)(=O)c2nnn3c2nc(N2CCCC2)c2cc(Cl)ccc23)cc1C,val,3,1,1,307873 +pos,POS-C025594,Cc1ccc(S(=O)(=O)n2ccn(CC(=O)Nc3cccc(F)c3)c2=O)cc1,val,5,1,1,203740 +pos,POS-C025598,Cc1ccc(S(C)(=O)=O)cc1C(=O)Nc1ccc(-c2nc3c(F)cccc3[nH]2)cc1,val,6,1,1,329175 +pos,POS-C025599,Cc1ccc(S(C)=NS(=O)(=O)c2ccc(C)cc2)cc1,val,8,1,1,97745 +pos,POS-C025608,Cc1ccc(SCCC(=O)NCCC2=CCCCC2)cc1,val,8,1,1,234408 +pos,POS-C025623,Cc1ccc(Sc2nccnc2N2CCCC(C(=O)N3CCN(c4cccc(C)c4)CC3)C2)cc1,val,8,1,1,399635 +pos,POS-C025626,Cc1ccc([C@H](N=C2NS(=O)(=O)N=C2Nc2ccc(C)c(C(=O)N(C)C)c2O)C(C)(C)C)o1,val,4,1,1,491020 +pos,POS-C025630,Cc1ccc2[nH]c(-c3nc(CCN(C)C(=O)c4cncc(Br)c4)no3)cc2c1,val,5,1,1,277087 +pos,POS-C025642,Cc1ccc2[nH]cc(CCC(=O)N3CCN4C(=O)NC(=O)C4C3)c2c1,val,5,1,1,219012 +pos,POS-C025648,Cc1ccc2[nH]nc(C(=O)O)c2c1,val,5,1,1,445497 +pos,POS-C025653,Cc1ccc2c(=O)c3cccc(CC(=O)O)c3oc2c1C,val,15,1,1,160487 +pos,POS-C025657,Cc1ccc2c(C(=O)NC3CCN(C)CC3)cc(NC(=O)C(C)C)cc2n1,val,5,1,1,324199 +pos,POS-C025667,Cc1ccc2c(Cl)c(C(=O)Nc3nc(C)cs3)sc2c1,val,8,1,1,56268 +pos,POS-C025669,Cc1ccc2c(Cl)c(C)c(-n3nc(C)c(C#N)c3N)nc2n1,val,10,1,2,512399 +pos,POS-C025675,Cc1ccc2c(NC(=O)Cc3ccc(Cl)cc3)cccc2n1,val,6,1,1,527377 +pos,POS-C025676,Cc1ccc2c(NC(=O)c3ccc(OC(C)C)cc3)cccc2n1,val,7,1,1,282440 +pos,POS-C025678,Cc1ccc2c(NC[C@](O)(CC(C)(C)c3cc(F)cc4c3OCC4)C(F)(F)F)cccc2n1,val,4,1,1,377085 +pos,POS-C025687,Cc1ccc2c(c1)C(=O)N(C(C)C(=O)Nc1cccnc1)C2=O,val,5,1,1,466075 +pos,POS-C025691,Cc1ccc2c(c1)C(=O)N(CCCC(=O)N1CCC(C(=O)NCc3ccc(F)cc3)CC1)C2=O,val,8,1,1,386179 +pos,POS-C025694,Cc1ccc2c(c1)C(O)(CC(=O)c1ccc(C3CCCCC3)cc1)C(=O)N2,val,5,1,1,492525 +pos,POS-C025715,Cc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)N(C)CC3,val,8,1,1,232878 +pos,POS-C025724,Cc1ccc2c(c1CCC(=O)O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C2,val,15,1,1,286261 +pos,POS-C025730,Cc1ccc2cc(C(=O)O)ccc2n1,val,6,1,1,448864 +pos,POS-C025731,Cc1ccc2cc(C)c(N3CCN(c4ccccn4)CC3)nc2c1,val,9,1,1,287499 +pos,POS-C025733,Cc1ccc2cc(CCC(=O)NCCN3CCc4ccccc4C3)c(=O)[nH]c2c1,val,8,1,1,368040 +pos,POS-C025743,Cc1ccc2cccc(NC(=O)c3cc4ccccc4o3)c2n1,val,8,1,1,239425 +pos,POS-C025757,Cc1ccc2nc(C(=O)N3CCN(c4ccnc(C)n4)CC3)ccc2c1,val,8,1,1,285225 +pos,POS-C025765,Cc1ccc2nc(C)c(C(=O)O)cc2c1,val,6,1,1,23032 +pos,POS-C025781,Cc1ccc2nc(NC(=O)C3CCN(S(=O)(=O)c4cn(C(C)C)cn4)CC3)sc2c1,val,8,1,1,295663 +pos,POS-C025784,Cc1ccc2nc(NC(=O)Cc3ccc4c(c3)CCO4)sc2c1,val,13,1,2,203915 +pos,POS-C025790,Cc1ccc2nc(NCCCN)c3ncc(C)n3c2c1,val,8,1,1,103567 +pos,POS-C025798,Cc1ccc2nc3sc(C(=O)N4CCN(c5cccc(Cl)c5)CC4)cc3c(=O)n2c1,val,5,1,1,329949 +pos,POS-C025799,Cc1ccc2nc3sc(C(=O)NCC4CCCO4)cc3c(=O)n2c1,val,10,1,2,167939 +pos,POS-C025800,Cc1ccc2ncc(C(=O)N3CCc4ccccc4C3)c(=O)n2c1,val,8,1,1,533048 +pos,POS-C025802,Cc1ccc2ncc(C(=O)Nc3ccc4c(c3)OCCO4)c(=O)n2c1,val,5,1,1,202185 +pos,POS-C025806,Cc1ccc2ncccc2c1S(=O)(=O)N1CCNC(=O)C1c1ccc(C(F)(F)F)cc1,val,5,1,1,305057 +pos,POS-C025818,Cc1ccc2oc(C(=O)N3CCCCC3c3ncon3)cc2n1,val,8,1,1,128181 +pos,POS-C025819,Cc1ccc2oc(C(=O)NC3CCC(=O)NC3=O)cc2c1,val,5,1,1,88055 +pos,POS-C025829,Cc1ccc2oc(NC3CCC(=O)NC3=O)nc2c1,val,8,1,1,40382 +pos,POS-C025834,Cc1ccc2sc(N(Cc3ccccn3)C(=O)Cn3c(=O)oc4ccccc43)nc2c1C,val,4,1,1,362534 +pos,POS-C025837,Cc1cccc(-c2[nH]c(C(C)(C)C)nc2-c2ccc3c(c2)OCO3)n1,val,6,1,1,284876 +pos,POS-C025841,Cc1cccc(-c2[nH]ncc2-c2ccc(F)c(-c3cnn(CCO)c3)c2)n1,val,4,1,1,277623 +pos,POS-C025842,Cc1cccc(-c2[nH]ncc2-c2ccc3ncccc3n2)n1,val,18,1,1,158109 +pos,POS-C025855,Cc1cccc(-c2nc(C(=O)N3CC(=O)N(C)C(C)C3)c(C)[nH]2)c1,val,8,1,1,225376 +pos,POS-C025862,Cc1cccc(-c2nc(NC(=O)CSC(C)(C)C)n[nH]2)n1,val,8,1,1,74349 +pos,POS-C025868,Cc1cccc(-c2nc3nc(C)cc(Nc4cccc5nsnc45)n3n2)c1,val,5,1,1,240684 +pos,POS-C025870,Cc1cccc(-c2nc3sc(N4CCCCC4)nn3c2NC(=O)c2ccnn2C)c1,val,15,1,2,316307 +pos,POS-C025876,Cc1cccc(-c2nnc(C(C)N(C)CC3CCOCC3)o2)c1,val,8,1,1,232951 +pos,POS-C025877,Cc1cccc(-c2nnc(C)c(N3CCC4(CC3)OCCO4)n2)c1,val,7,1,1,225623 +pos,POS-C025886,Cc1cccc(-c2noc(C3CCCN3C(=O)CNC(=O)c3cccs3)n2)c1,val,8,1,1,283390 +pos,POS-C025892,Cc1cccc(-n2c(-c3ccccc3)nc3ccccc3c2=O)c1C,val,6,1,1,329354 +pos,POS-C025903,Cc1cccc(-n2ncc3c2ncn2c(-c4ccco4)nnc32)c1,val,10,1,2,521642 +pos,POS-C025950,Cc1cccc(C(=O)Nc2ccc(-c3ccc(CO)o3)c(Cl)c2)c1,val,5,1,1,241106 +pos,POS-C025954,Cc1cccc(C(=O)Nc2ccc(NCc3cccnc3)cc2)c1,val,8,1,1,538089 +pos,POS-C025957,Cc1cccc(C(=O)Nc2ncc(CN3CCOCC3)s2)c1,val,8,1,1,138219 +pos,POS-C025959,Cc1cccc(C(=O)O)c1NC(=O)c1ccco1,val,8,1,1,506894 +pos,POS-C025960,Cc1cccc(C(=O)O)c1NC(=O)c1ccncc1,val,8,1,1,453517 +pos,POS-C025962,Cc1cccc(C(C(=O)O)N2CCNCC2)c1,val,8,1,1,48765 +pos,POS-C025965,Cc1cccc(C(CNC(=O)C2C3CCCC32)N2CCOCC2)c1,val,8,1,1,540487 +pos,POS-C025974,Cc1cccc(C)c1-n1nnnc1SCC(=O)N1CCOCC1,val,5,1,1,514282 +pos,POS-C025979,Cc1cccc(C)c1CNC(=O)c1cn(CC(=O)O)nn1,val,5,1,1,67237 +pos,POS-C025980,Cc1cccc(C)c1CNc1cc(C(=O)NCCO)cn2c(C)c(C)nc12,val,8,1,1,543302 +pos,POS-C025988,Cc1cccc(C)c1NC(=O)C1CC(=O)N(Cc2ccccc2)C1,val,8,1,1,286963 +pos,POS-C025995,Cc1cccc(C)c1NC(=O)CNC(=O)c1cnn(Cc2ccccc2)c1C,val,5,1,1,338014 +pos,POS-C025997,Cc1cccc(C)c1NC(=O)CSc1nc(=O)c2ccccc2[nH]1,val,8,1,1,207311 +pos,POS-C026006,Cc1cccc(C)c1OCC(=O)NCC(c1ccco1)N1CCCC1,val,16,1,2,296578 +pos,POS-C026008,Cc1cccc(C)c1OCC(=O)Nc1cccc(NC(=O)COc2c(C)cccc2C)c1,val,5,1,1,386231 +pos,POS-C026013,Cc1cccc(C)c1OCC(O)CSc1ccccn1,val,8,1,1,140662 +pos,POS-C026020,Cc1cccc(C2(CNC(=O)CC3C=CS(=O)(=O)C3)CCCC2)c1,val,8,1,1,480716 +pos,POS-C026026,Cc1cccc(C2CCCN2C(=O)NCc2ccc(S(C)(=O)=O)cc2)n1,val,8,1,1,262352 +pos,POS-C026038,Cc1cccc(CC(=O)N2CCCC(COc3ccncc3)C2)c1,val,8,1,1,292502 +pos,POS-C026052,Cc1cccc(CC(=O)NCc2cccc(Oc3ccccn3)c2)c1,val,8,1,1,308504 +pos,POS-C026064,Cc1cccc(CCNC(=S)Nc2ccc3nc(N4CCN(C)CC4)cc(C)c3c2)c1,val,8,1,1,495346 +pos,POS-C026074,Cc1cccc(CNC2(C(N)=O)CCS(=O)(=O)CC2)c1,val,5,1,1,75324 +pos,POS-C026083,Cc1cccc(CS(=O)(=O)NCC(c2ccco2)n2cccn2)c1,val,5,1,1,176162 +pos,POS-C026085,Cc1cccc(CS(=O)(=O)NCc2ccc(-c3ccnn3C)o2)c1,val,8,1,1,176214 +pos,POS-C026091,Cc1cccc(CS(=O)(=O)Nc2cnn(C3CCOCC3)c2)c1,val,5,1,1,145849 +pos,POS-C026097,Cc1cccc(Cn2cc(C(=O)O)c(S(=O)(=O)N3CCSCC3)n2)c1,val,5,1,1,139464 +pos,POS-C026098,Cc1cccc(Cn2cc(C(=O)O)cn2)c1,val,8,1,1,24213 +pos,POS-C026101,Cc1cccc(Cn2nc(C)c3c([N+](=O)[O-])cccc32)n1,val,8,1,1,456655 +pos,POS-C026104,Cc1cccc(Cn2nnc(-c3nnc(SCc4ccc(F)cc4)n3CC3CCCO3)c2N)c1,val,8,1,1,367099 +pos,POS-C026117,Cc1cccc(N(CC(=O)NC2CCCC2)S(C)(=O)=O)c1C,val,5,1,1,464453 +pos,POS-C026121,Cc1cccc(N2CC(C(=O)Nc3ccnn3C(C)(C)C)CC2=O)c1C,val,5,1,1,296788 +pos,POS-C026130,Cc1cccc(N2CCN(C(=O)C3CCN(S(=O)(=O)c4cccc5nsnc45)CC3)CC2)c1C,val,8,1,1,369700 +pos,POS-C026138,Cc1cccc(N2CCN(C(=O)c3cc(C4CC4)[nH]n3)CC2)c1C,val,8,1,1,264812 +pos,POS-C026141,Cc1cccc(N2CCN(C(=O)c3cn4c(n3)CCCC4)CC2)c1C,val,8,1,1,540241 +pos,POS-C026142,Cc1cccc(N2CCN(C(=O)c3csc(C(=O)NC4CC4)n3)CC2)c1,val,8,1,1,260214 +pos,POS-C026143,Cc1cccc(N2CCN(C(=O)c3ncnc(C)c3C)CC2)c1C,val,16,1,2,264727 +pos,POS-C026168,Cc1cccc(NC(=O)COc2ccc(-c3ccccc3)cc2)c1C,val,5,1,1,333119 +pos,POS-C026173,Cc1cccc(NC(=O)Cn2c(=O)n(-c3ccccc3)c3ncccc32)c1C,val,5,1,1,331899 +pos,POS-C026174,Cc1cccc(NC(=O)Cn2cnc3c(c2=O)CCCC3)c1C,val,7,1,1,530625 +pos,POS-C026183,Cc1cccc(NC(=O)N2CCCC(Oc3nc(C)cc(C)n3)C2)c1,val,5,1,1,265459 +pos,POS-C026184,Cc1cccc(NC(=O)N2CCC[C@@H]2C(=O)O)c1,val,8,1,1,45528 +pos,POS-C026195,Cc1cccc(NC(=O)Nc2c(C)nc3ccccn3c2=O)c1C,val,5,1,1,473093 +pos,POS-C026206,Cc1cccc(NC(=O)c2cccc(NC(=O)c3cccs3)c2)c1,val,9,1,1,241589 +pos,POS-C026207,Cc1cccc(NC(=O)c2cccc3c2C(=O)c2ccccc2-3)c1,val,8,1,1,303086 +pos,POS-C026212,Cc1cccc(NC(=S)NC(=O)CC2CC(C)(C)OC2=O)c1,val,8,1,1,142700 +pos,POS-C026213,Cc1cccc(NC(=S)NC(=O)c2cc3ccccc3o2)n1,val,5,1,1,119338 +pos,POS-C026215,Cc1cccc(NC(=S)NNC(=O)c2ccc3c(c2)OCO3)c1,val,5,1,1,516473 +pos,POS-C026219,Cc1cccc(NC2CCN(c3cccc([N+](=O)[O-])c3)C2=O)c1,val,8,1,1,167590 +pos,POS-C026226,Cc1cccc(Nc2ccc(N3CCN(C(=O)c4cccc(C(F)(F)F)c4)CC3)nn2)n1,val,5,1,1,332592 +pos,POS-C026236,Cc1cccc(O)c1NC(=O)c1cncc(-c2ccc3c(c2)CCO3)c1,val,6,1,1,305391 +pos,POS-C026237,Cc1cccc(OC(=O)c2cncc(Br)c2)c1C,val,4,1,1,57030 +pos,POS-C026247,Cc1cccc(OC2CCN(S(=O)(=O)c3ccc(F)cc3)C2)n1,val,8,1,1,130566 +pos,POS-C026265,Cc1cccc(OCC(=O)Nc2ccc3oc4ccccc4c3c2)c1,val,5,1,1,304623 +pos,POS-C026289,Cc1cccc(OCc2ccc(C(=O)Nc3ccc(F)cc3)cc2)c1,val,8,1,1,305303 +pos,POS-C026290,Cc1cccc(OCc2nc(-c3ccnc(N4CCCC4)c3)no2)c1,val,8,1,1,254006 +pos,POS-C026295,Cc1cccc(Oc2cnc(=O)[nH]c2)c1,val,5,1,1,503980 +pos,POS-C026300,Cc1cccc(S(=O)(=O)N2CCCCC2c2ccn[nH]2)c1,val,8,1,1,102804 +pos,POS-C026303,Cc1cccc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3ccc(-c4nc(NC5CCOCC5)ncc4Cl)cc3C2=O)c1,val,8,1,1,497848 +pos,POS-C026308,Cc1cccc2[nH]cc(CCC(=O)O)c12,val,5,1,1,449596 +pos,POS-C026320,Cc1cccc2c1CCNC2C(=O)O,val,8,1,1,14589 +pos,POS-C026329,Cc1cccc2cc(C(=O)O)nnc12,val,8,1,1,8062 +pos,POS-C026330,Cc1cccc2cc3c(N)c(C(=O)NCc4ccccc4)sc3nc12,val,8,1,1,481572 +pos,POS-C026332,Cc1cccc2nc(CNC(=O)C3CCOC3)cn12,val,8,1,1,68706 +pos,POS-C026341,Cc1cccc2oc(=O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c12,val,5,1,1,136363 +pos,POS-C026343,Cc1cccc2oc(C(=O)NCC3(CF)CCOCC3)cc12,val,8,1,1,179567 +pos,POS-C026349,Cc1cccc2sc(N3CCCCC3c3cnn(C)c3)nc12,val,16,1,2,525022 +pos,POS-C026351,Cc1cccc2sc(N3CCN(c4ncc(Cl)cn4)CC3)nc12,val,5,1,1,516624 +pos,POS-C026352,Cc1cccc2sc(N3CCN(c4ncccc4C#N)CC3)nc12,val,5,1,1,208103 +pos,POS-C026354,Cc1cccc2sc(NC(=O)COc3ccc4ccccc4c3)nc12,val,5,1,1,275477 +pos,POS-C026357,Cc1cccc2sc(NC(=O)c3nccc(C(F)(F)F)n3)nc12,val,5,1,1,80676 +pos,POS-C026359,Cc1cccc2sc3nncn3c12,val,5,1,1,444770 +pos,POS-C026378,Cc1ccccc1-c1nc2cnccn2c1NCCC(=O)NC(C)c1cccs1,val,5,1,1,336733 +pos,POS-C026382,Cc1ccccc1-c1nnc(CSc2ccc(NC(=O)C3CC3)cc2)o1,val,8,1,1,280169 +pos,POS-C026389,Cc1ccccc1-c1noc(CC2CCCN(C(=O)NCc3ccc4c(c3)OCO4)C2)n1,val,5,1,1,367447 +pos,POS-C026392,Cc1ccccc1-c1noc(CN2CCOC3(CCc4ccccc43)C2)n1,val,8,1,1,335933 +pos,POS-C026394,Cc1ccccc1-c1nsc(SCC(=O)c2ccccc2)n1,val,8,1,1,465928 +pos,POS-C026397,Cc1ccccc1-n1c(Cn2ncc3c(N)ncnc32)nc2cccc(C)c2c1=O,val,4,1,1,330798 +pos,POS-C026408,Cc1ccccc1-n1ncc(C(=O)O)c1C,val,8,1,1,24245 +pos,POS-C026413,Cc1ccccc1-n1ncc2c(NCc3ccc(F)cc3)ncnc21,val,8,1,1,241422 +pos,POS-C026415,Cc1ccccc1/C=N/NC(=O)c1c(Br)c(C)nn1C,val,8,1,1,62740 +pos,POS-C026416,Cc1ccccc1C(=O)N(Cc1cccs1)C1CCOCC1,val,8,1,1,222658 +pos,POS-C026431,Cc1ccccc1C(=O)NC1CCC(C(=O)O)C1,val,8,1,1,70117 +pos,POS-C026433,Cc1ccccc1C(=O)NC1CCN(C(=O)c2cnn(C(C)(C)C)c2)CC1,val,8,1,1,324156 +pos,POS-C026441,Cc1ccccc1C(=O)NCCc1cnc(-c2ccccc2)nc1,val,8,1,1,538103 +pos,POS-C026470,Cc1ccccc1C1(C(=O)N2CCCC(N3CCNC3=O)C2)CCC1,val,16,1,1,297800 +pos,POS-C026481,Cc1ccccc1C1CC(N(C(=O)c2ncccc2O)C2CC2)C1,val,8,1,1,286808 +pos,POS-C026486,Cc1ccccc1C1CCN(C(=O)c2ccc3n[nH]nc3c2)CC1,val,5,1,1,253563 +pos,POS-C026494,Cc1ccccc1CC(=O)N1CCC(c2nc(-c3ccncc3)no2)C1,val,5,1,1,283243 +pos,POS-C026497,Cc1ccccc1CC(=O)N1CCN(Cc2nncn2C2CCCCC2)CC1,val,8,1,1,345831 +pos,POS-C026500,Cc1ccccc1CC(=O)Nc1ccc(Br)cn1,val,5,1,1,58575 +pos,POS-C026518,Cc1ccccc1CN(c1ccc(C(C)C)cc1)S(=O)(=O)c1cccn2cnnc12,val,8,1,1,353743 +pos,POS-C026521,Cc1ccccc1CN1CCCC(COc2cc(C#N)ccn2)C1,val,8,1,1,289306 +pos,POS-C026524,Cc1ccccc1CNC(=O)CCc1conc1-c1ccccc1,val,8,1,1,282344 +pos,POS-C026527,Cc1ccccc1CNc1cc(C(N)=O)ccc1Cl,val,5,1,1,89222 +pos,POS-C026533,Cc1ccccc1CSc1n[nH]c(=O)n1CC1CCCO1,val,5,1,1,102778 +pos,POS-C026537,Cc1ccccc1CSc1nnc(Cc2ccc(Cl)cc2)n1N,val,8,1,1,523001 +pos,POS-C026554,Cc1ccccc1N1CC(C(=O)Nc2ccc3ccccc3c2)CC1=O,val,5,1,1,331565 +pos,POS-C026557,Cc1ccccc1N1CC(C(=O)OCc2cc(-c3ccco3)on2)CC1=O,val,8,1,1,278062 +pos,POS-C026564,Cc1ccccc1N1CCN(S(=O)(=O)CC23CCC(C[C@@H]2NC(=O)[C@@H](N)CCS(C)(=O)=O)C3(C)C)CC1,val,5,1,1,389886 +pos,POS-C026567,Cc1ccccc1N=C(N)Nc1ccccc1C,val,8,1,1,96006 +pos,POS-C026568,Cc1ccccc1NC(=O)C1CCc2ccccc2N1C(=O)c1ccc2c(c1)C(=O)N(C)C2=O,val,5,1,1,390992 +pos,POS-C026586,Cc1ccccc1NC(=O)N1CCSC(c2cccs2)CC1,val,8,1,1,180640 +pos,POS-C026591,Cc1ccccc1NC(=O)NCCc1nc(-c2cccs2)cn1C,val,8,1,1,219555 +pos,POS-C026594,Cc1ccccc1NC(=O)Nc1cnc(N(C)C)nc1N(C)C,val,8,1,1,520747 +pos,POS-C026596,Cc1ccccc1NC(=O)c1cc(C(=O)Nc2ccccc2C)n(C)n1,val,5,1,1,283172 +pos,POS-C026600,Cc1ccccc1NC(=O)c1nnn2c1c(=O)[nH]c1cc(F)ccc12,val,5,1,1,521637 +pos,POS-C026602,Cc1ccccc1NC(C(=O)O)c1ccc(Cl)cc1,val,5,1,1,87214 +pos,POS-C026604,Cc1ccccc1NCc1nnc(SCC(=O)c2cccs2)o1,val,5,1,1,124285 +pos,POS-C026618,Cc1ccccc1OCC(=O)N1CCC(c2ccsc2)CC1,val,8,1,1,222700 +pos,POS-C026620,Cc1ccccc1OCC(=O)N1CCCC(Oc2ccncn2)C1,val,5,1,1,221329 +pos,POS-C026630,Cc1ccccc1OCC(=O)NCC1(c2ccsc2)CCOCC1,val,5,1,1,535474 +pos,POS-C026632,Cc1ccccc1OCC(=O)NCC1CCN(c2ccncc2)CC1,val,9,1,1,295069 +pos,POS-C026638,Cc1ccccc1OCC(=O)NCc1ccc(-c2cccs2)o1,val,5,1,1,208227 +pos,POS-C026639,Cc1ccccc1OCC(=O)NCc1cncc(-c2ccsc2)c1,val,8,1,1,246172 +pos,POS-C026643,Cc1ccccc1OCC(=O)Nc1cnn(CC2CCCCO2)c1,val,8,1,1,228354 +pos,POS-C026646,Cc1ccccc1OCC(O)Cn1cc(C(N)C2CCCO2)nn1,val,8,1,1,193351 +pos,POS-C026650,Cc1ccccc1OCc1ccc(-c2nc(C#N)c(N(C)C)o2)o1,val,10,1,1,207324 +pos,POS-C026652,Cc1ccccc1OCc1nc(C#N)c(NCCN2CCOCC2)o1,val,8,1,1,225902 +pos,POS-C026671,Cc1cccn2cc(-c3ccccc3NC(=O)Cn3cccn3)nc12,val,8,1,1,243960 +pos,POS-C026676,Cc1cccn2ncc(C(=O)O)c12,val,8,1,1,445410 +pos,POS-C026683,Cc1cccnc1NC(=O)Cn1cnc(-c2ccccc2)cc1=O,val,8,1,1,204753 +pos,POS-C026684,Cc1cccnc1NC(=O)NC1CC(=O)N(c2cccc(F)c2)C1,val,5,1,1,166970 +pos,POS-C026710,Cc1ccn(-c2cc(-c3cccs3)cc(-n3ccc(C)n3)n2)n1,val,11,1,2,162870 +pos,POS-C026719,Cc1ccn(-c2ccccc2C(=O)O)n1,val,9,1,1,503799 +pos,POS-C026721,Cc1ccn(C(C)(C)C(=O)O)n1,val,8,1,1,558451 +pos,POS-C026743,Cc1ccn2c(C(=O)N(C)Cc3cccc(C(F)(F)F)c3)c(C)nc2c1,val,6,1,1,245163 +pos,POS-C026750,Cc1ccn2cc(-c3ccc(NC(=O)CCC4CCCC4)cc3)nc2n1,val,5,1,1,318226 +pos,POS-C026754,Cc1ccn2cc(C(=O)NC3CCN(Cc4ccccc4)CC3)nc2c1,val,5,1,1,318210 +pos,POS-C026769,Cc1ccnc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(F)c(Cl)nc21,val,10,1,2,461445 +pos,POS-C026772,Cc1ccnc(C(NC(=O)c2ccsc2C(F)F)C2CC2)n1,val,8,1,1,89682 +pos,POS-C026777,Cc1ccnc(N2CC3CN(C(=O)Nc4ccccc4C)CC3C2)n1,val,8,1,1,262926 +pos,POS-C026784,Cc1ccnc(N2CC3CN(c4nc5ccc(F)cc5o4)CC3C2)n1,val,5,1,1,209755 +pos,POS-C026797,Cc1ccnc(NC(=O)C(C)Oc2ccc(Cl)cc2Cl)c1,val,8,1,1,86737 +pos,POS-C026800,Cc1ccnc(NC(=O)CN(C)C(=O)C2CCCC2)c1,val,8,1,1,108251 +pos,POS-C026818,Cc1ccnc(SCC(=O)N2c3ccccc3CCc3ccccc32)n1,val,8,1,1,307410 +pos,POS-C026828,Cc1ccncc1CC(=O)N1CCC([C@@H]2CC[C@H](C(=O)O)O2)CC1,val,5,1,1,231160 +pos,POS-C026837,Cc1ccncc1NC(=O)Cc1cc(Cl)c2c(c1)OCCO2,val,5,1,1,516221 +pos,POS-C026844,Cc1ccnn1-c1ccccc1NCc1nccn1C,val,8,1,1,97225 +pos,POS-C026845,Cc1ccnn1C(C)C(=O)O,val,8,1,1,557744 +pos,POS-C026848,Cc1ccoc1C(=O)NC1CCC(C(=O)O)C1,val,8,1,1,450284 +pos,POS-C026850,Cc1ccoc1C(=O)Nc1cc(Cl)cc(C(=O)O)c1,val,5,1,1,35996 +pos,POS-C026851,Cc1ccoc1CN(C)C(=O)c1ccc2c(c1)[nH]c(=O)n2C1CCCC1,val,8,1,1,289742 +pos,POS-C026858,Cc1ccsc1C(=O)N/N=C/c1c(Cl)cccc1Cl,val,8,1,1,450972 +pos,POS-C026860,Cc1ccsc1C(=O)NCC(=O)Nc1nc2ccccc2[nH]1,val,8,1,1,88351 +pos,POS-C026861,Cc1ccsc1C(=O)NNC(=O)Nc1ccc(Cl)c(Cl)c1,val,8,1,2,36403 +pos,POS-C026864,Cc1ccsc1C(=O)Nc1cnc(-c2ccc(Cl)cc2)nc1,val,8,1,1,117185 +pos,POS-C026865,Cc1ccsc1C(=O)Nc1cnc(N2CCCCC2)nc1,val,6,1,1,101205 +pos,POS-C026868,Cc1ccsc1C1CC(c2ccc(F)cc2)=NN1C(=O)c1ccco1,val,5,1,1,240081 +pos,POS-C026886,Cc1cn(-c2ccc(NC(=O)Nc3ccccc3C)cc2)nn1,val,5,1,1,523140 +pos,POS-C026893,Cc1cn(C)nc1C(=O)Nc1nc(-c2ccc(Cl)cc2)cs1,val,8,1,1,85429 +pos,POS-C026900,Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]c1=O,val,5,1,1,4612 +pos,POS-C026902,Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1N,val,13,1,1,4960 +pos,POS-C026903,Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O,val,5,1,1,4880 +pos,POS-C026910,Cc1cn2c(nc3c2c(=O)n(CCN2CCCCC2)c(=O)n3C)o1,val,6,1,1,146794 +pos,POS-C026913,Cc1cn2c3c(=O)n(C)c(=O)n(C)c3nc2n1-c1ccc(OCCN2CCCCC2)cc1,val,5,1,1,358019 +pos,POS-C026915,Cc1cn2c3c(=O)n(CC(=O)c4ccc(F)cc4)c(=O)n(C)c3nc2n1CC1CCCO1,val,4,1,1,333869 +pos,POS-C026928,Cc1cn2nc(OCC3CCN(C(=O)CC4COc5ccccc5O4)CC3)ccc2n1,val,8,1,1,356267 +pos,POS-C026944,Cc1cnc(-c2ccc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3F)c3c2C(=O)NC3)[nH]1,val,8,1,1,383185 +pos,POS-C026947,Cc1cnc(-c2ccccc2C(C)C)nc1NCc1ccc(-n2ccnn2)cc1,val,8,1,1,353985 +pos,POS-C026948,Cc1cnc(-c2ccn(C)n2)nc1C(=O)O,val,8,1,1,696 +pos,POS-C026951,Cc1cnc(/C(=C/N(C)C)C(=O)c2ccc(Cl)cc2Cl)[nH]1,val,5,1,1,89100 +pos,POS-C026953,Cc1cnc(C(=O)N(C)CCN2CCOCC2)cn1,val,8,1,1,51442 +pos,POS-C026963,Cc1cnc(C(=O)NCCc2nc(-c3ccccn3)cs2)cn1,val,8,1,1,461976 +pos,POS-C026964,Cc1cnc(C(=O)N[C@H]2CCCCC/C=C\[C@@H]3C[C@@]3(C(=O)NS(=O)(=O)C3CC3)NC(=O)[C@@H]3C[C@@H](Oc4nc5ccccc5c5ccccc45)CN3C2=O)cn1,val,16,1,1,419523 +pos,POS-C026967,Cc1cnc(C(C)NC(=O)[C@H]2CCCC(=O)N2)s1,val,5,1,1,506016 +pos,POS-C026988,Cc1cnc(N(C)C2CCCN(Cc3cccc(C#N)c3)C2)nc1,val,8,1,1,262669 +pos,POS-C027010,Cc1cnc(NC(=O)c2cc(Oc3cnc(C(=O)N(C)C)nc3)c3cc(C)oc3c2)cn1,val,5,1,1,332103 +pos,POS-C027013,Cc1cnc(NC(=O)c2ccccc2OCC2CC2)s1,val,8,1,1,93352 +pos,POS-C027014,Cc1cnc(NC2CCOCC2)nc1-n1cnc(C(=O)N[C@H](CN)c2cc(F)cc(Cl)c2)c1,val,8,1,1,338981 +pos,POS-C027022,Cc1cnc(OC2CCN(C(=O)C(C)Oc3ccccc3)CC2)nc1,val,8,1,1,262229 +pos,POS-C027034,Cc1cnc(OCC23CCCC2CN(C(=O)c2cc(C4CC4)on2)C3)nc1,val,5,1,1,293334 +pos,POS-C027036,Cc1cnc(OCC23CCCC2CN(C(=O)c2ccc(=O)n(C(C)C)n2)C3)nc1,val,8,1,1,543688 +pos,POS-C027051,Cc1cnc(OCC2CCCN(c3ccnc4ccccc34)C2)nc1,val,8,1,1,539558 +pos,POS-C027054,Cc1cnc(OCC2CCCN(c3nc(C)ns3)C2)nc1,val,8,1,1,74394 +pos,POS-C027067,Cc1cnc2c(c1SCc1ccccc1F)c(=O)n(C)c(=O)n2C,val,8,1,1,522681 +pos,POS-C027079,Cc1cncc(-c2nc(NCCc3c[nH]c4ccccc34)c3ncn(C(C)C)c3n2)c1,val,8,1,1,366786 +pos,POS-C027084,Cc1cncc(C(=O)N[C@H](CC(C)C)C(=O)O)c1,val,8,1,1,48809 +pos,POS-C027088,Cc1cncc(CN2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)c1,val,8,1,1,550938 +pos,POS-C027091,Cc1cncc2cccc(S(=O)(=O)N3CCCNC[C@@H]3C)c12,val,5,1,1,519934 +pos,POS-C027101,Cc1cnccc1OCC1CCN(C(=O)c2cnccn2)CC1,val,8,1,1,181140 +pos,POS-C027106,Cc1cnccc1OCC1CCN(c2cccnc2C#N)CC1,val,7,1,1,218448 +pos,POS-C027111,Cc1cnccc1OCC1CCN(c2ncncc2F)CC1,val,8,1,1,137517 +pos,POS-C027113,Cc1cncnc1-c1noc(CC2CCN(CC(F)F)CC2)n1,val,8,1,1,102166 +pos,POS-C027114,Cc1cncnc1N1CC2CN(c3cccnc3C#N)CC2C1,val,5,1,1,173096 +pos,POS-C027115,Cc1cncnc1N1CC2CN(c3nc4cnccc4s3)CC2C1,val,11,1,2,173461 +pos,POS-C027122,Cc1cnn(-c2cc(N3CCN(C(=O)C4CCCO4)CC3)ncn2)c1,val,5,1,1,189133 +pos,POS-C027131,Cc1cnn(-c2ccc(C(=O)O)cc2)c1,val,8,1,1,503940 +pos,POS-C027141,Cc1cnn(C)c1S(=O)(=O)NC1CCN(CC(F)(F)F)CC1,val,5,1,1,31970 +pos,POS-C027142,Cc1cnn(C)c1S(=O)(=O)NCC(C(=O)O)c1ccccc1,val,5,1,1,69399 +pos,POS-C027143,Cc1cnn(C)c1S(=O)(=O)NCC(Cc1ccccn1)C(=O)O,val,7,1,1,454775 +pos,POS-C027154,Cc1cnn(C2CC3CCC(C2)N3C(=O)Nc2c(F)cccc2F)c1,val,8,1,1,216467 +pos,POS-C027157,Cc1cnn(C2CC3CCC(C2)N3CC2CCS(=O)(=O)CC2)c1,val,16,1,2,526848 +pos,POS-C027160,Cc1cnn(C2CC3CCC(C2)N3S(=O)(=O)c2cn(C)cn2)c1,val,8,1,1,460094 +pos,POS-C027162,Cc1cnn(C2CCCN(C(=O)c3ccnc4c(C(N)=O)cnn34)C2)c1,val,5,1,1,468816 +pos,POS-C027176,Cc1cnn(CC2CN(C(=O)c3cc(Br)cs3)C2)c1,val,10,1,2,41044 +pos,POS-C027177,Cc1cnn(CC2CN(C(=O)c3cc(Cl)cc(Cl)c3)C2)c1,val,5,1,1,89095 +pos,POS-C027185,Cc1cnn(CC2CN(S(=O)(=O)CCc3ccccc3)C2)c1,val,8,1,1,520065 +pos,POS-C027201,Cc1coc(C)c1C(=O)NCC(=O)NC1CCCCC1,val,5,1,1,110243 +pos,POS-C027209,Cc1cs/c(=N\C(=O)c2ccccc2)n1CCc1ccccc1,val,8,1,1,478503 +pos,POS-C027211,Cc1csc(-c2c(N)nn3c(-c4ccccc4)ccnc23)n1,val,5,1,1,119603 +pos,POS-C027212,Cc1csc(-c2cc(S(=O)(=O)N3CCN(c4ncccn4)CC3)c(C)n2C)n1,val,5,1,1,226412 +pos,POS-C027217,Cc1csc(-c2cc(S(=O)(=O)Nc3cc(F)ccc3Cl)cn2CC(=O)N2CCCC2)n1,val,8,1,1,281351 +pos,POS-C027236,Cc1csc(C(=O)N2CCC(Oc3ncc(Cl)cn3)C2)c1,val,13,1,1,453779 +pos,POS-C027268,Cc1csc(CCNC(=O)CC(c2ccsc2)n2cccc2)n1,val,8,1,1,176688 +pos,POS-C027270,Cc1csc(CCNC(=O)c2sc(Cl)nc2-c2ccccc2)n1,val,5,1,1,515893 +pos,POS-C027272,Cc1csc(CN2CCN(C(=O)Cc3cccs3)CC2)n1,val,8,1,1,103551 +pos,POS-C027283,Cc1csc(NC(=O)CN2CCC3(CC2)NC(=O)N(Cc2ccccc2)C3=O)n1,val,8,1,1,290756 +pos,POS-C027288,Cc1csc(NC(=O)N2CCCC3(CCCCC3)C2)n1,val,8,1,1,112752 +pos,POS-C027289,Cc1csc(NC(=O)c2cn(Cc3cccc(F)c3)nc2OCc2cccc(F)c2)n1,val,16,1,2,544491 +pos,POS-C027293,Cc1csc(SCC(=O)Nc2c(Cl)cccc2Cl)n1,val,8,1,1,21524 +pos,POS-C027303,Cc1csc2c(N3CCN(c4ncccn4)CC3)ncnc12,val,8,1,1,458013 +pos,POS-C027305,Cc1csc2c(N[C@@H](C)CN3CCN(S(=O)(=O)c4ccc(Cl)c(Cl)c4)CC3)ncnc12,val,8,1,1,288681 +pos,POS-C027308,Cc1csc2ncc(C(=O)O)c(=O)n12,val,5,1,1,502269 +pos,POS-C027309,Cc1csc2ncc(C(=O)O)n12,val,8,1,1,432859 +pos,POS-C027311,Cc1cscc1NC(=O)N1CCC(O)(C(F)(F)F)CC1,val,8,1,1,27520 +pos,POS-C027315,Cc1n[nH]c(=O)c(C(=O)O)c1C,val,5,1,1,433874 +pos,POS-C027316,Cc1n[nH]c(=O)c2nn(-c3cccc(C(F)(F)F)c3)c(C)c12,val,6,1,1,56402 +pos,POS-C027331,Cc1n[nH]c(C)c1CC(=O)N1CCC(c2ccccc2F)CC1,val,7,1,1,223776 +pos,POS-C027334,Cc1n[nH]c(C)c1CC(=O)N1CCOC(CC(=O)O)C1,val,8,1,1,50377 +pos,POS-C027345,Cc1n[nH]c(C)c1CCC(=O)N1CC(C)c2ccccc21,val,8,1,1,182813 +pos,POS-C027347,Cc1n[nH]c(C)c1CCC(=O)N1CCC(N2CCCC2)C1,val,5,1,1,154235 +pos,POS-C027354,Cc1n[nH]c(C)c1CNC(=O)CCc1nc(=O)c2ccccc2[nH]1,val,5,1,1,177510 +pos,POS-C027356,Cc1n[nH]c(C)c1Cc1sc2c(c1C(=O)N1C[C@H](O)CO1)c(=O)n(C)c(=O)n2CC(C)C,val,5,1,1,323491 +pos,POS-C027357,Cc1n[nH]c(C)c1NC(=O)C1CC(=O)N(c2ccccc2)C1,val,8,1,1,462683 +pos,POS-C027373,Cc1n[nH]c(SCC(=O)Nc2ccccc2)nc1=O,val,5,1,1,24593 +pos,POS-C027381,Cc1nc(-c2cc(C(=O)N3CCC(c4ccc(C#N)cc4)CC3)c(C)cc2C2CCC2)n[nH]1,val,10,1,1,496908 +pos,POS-C027393,Cc1nc(-c2cc3cccc(C)c3nc2NCCc2ccccn2)no1,val,13,1,1,280555 +pos,POS-C027402,Cc1nc(-c2ccc(CC(=O)O)cc2)cs1,val,5,1,1,23090 +pos,POS-C027404,Cc1nc(-c2ccc(F)cc2)nc(OCCCN2CCCCC2)c1Cl,val,8,1,1,480113 +pos,POS-C027408,Cc1nc(-c2ccc(NC(=O)CN3C(=O)NC(C)(c4ccc5ccccc5c4)C3=O)cc2)n[nH]1,val,8,1,1,374666 +pos,POS-C027419,Cc1nc(-c2ccc3c(c2)n(CC(=O)NC2CC2)c(=O)n3C(C)C)no1,val,5,1,1,222358 +pos,POS-C027420,Cc1nc(-c2cccc(-c3noc(COc4ccc(F)cc4)n3)c2)cs1,val,8,1,1,239370 +pos,POS-C027424,Cc1nc(-c2cccc(NC(=O)NCCC3CCN(C)CC3)c2)no1,val,5,1,1,233796 +pos,POS-C027441,Cc1nc(-c2ccccc2)ncc1C(=O)NC1CCC(CO)CC1,val,8,1,1,480229 +pos,POS-C027447,Cc1nc(-c2ccccc2)sc1C(=O)N[C@@H](CCCNC(N)=O)C(=O)O,val,8,1,1,469579 +pos,POS-C027455,Cc1nc(-c2ccccc2F)sc1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,val,5,1,1,329201 +pos,POS-C027458,Cc1nc(-c2ccccc2NC(=O)NC2CCC2)cs1,val,5,1,1,97095 +pos,POS-C027459,Cc1nc(-c2ccccc2NC(=O)c2ccc3nccnc3c2)cs1,val,5,1,1,477763 +pos,POS-C027462,Cc1nc(-c2cccnc2)[nH]c(=O)c1CC(=O)NC(C)C1CC1,val,5,1,1,180979 +pos,POS-C027469,Cc1nc(-c2ccco2)sc1CNC(=O)NCc1ccc(F)cc1,val,5,1,1,522689 +pos,POS-C027472,Cc1nc(-c2cccs2)c(CCC(=O)NC2CCCC2)s1,val,8,1,1,143174 +pos,POS-C027487,Cc1nc(-c2cnn(C)c2)sc1C(=O)O,val,8,1,1,446412 +pos,POS-C027489,Cc1nc(-c2nc3c(s2)CN(C(=O)COc2ccc(Cl)cc2)CC3)cs1,val,5,1,1,203291 +pos,POS-C027492,Cc1nc(-c2ncccn2)sc1C(=O)OC(C)c1ccncc1,val,8,1,1,515970 +pos,POS-C027501,Cc1nc(-n2cccc2)sc1C(=O)N1CC(n2ccnn2)C1,val,8,1,1,62200 +pos,POS-C027509,Cc1nc(-n2cccc2)sc1C(=O)Nc1cnn(CC2CCCCO2)c1,val,8,1,1,222263 +pos,POS-C027511,Cc1nc(-n2cnc3ccccc32)c2c3c(sc2n1)CCC3,val,6,1,1,465976 +pos,POS-C027517,Cc1nc(=O)c2cccc(O)c2[nH]1,val,5,1,1,445509 +pos,POS-C027520,Cc1nc(C#Cc2ccnc(Cl)c2)c(C)n1-c1ccc(OC(F)(F)F)cc1,val,6,1,1,238836 +pos,POS-C027523,Cc1nc(C(=O)N(C)C)ccc1C(=O)O,val,8,1,1,446856 +pos,POS-C027525,Cc1nc(C(=O)N(C)CC(C)O)ccc1C(=O)O,val,5,1,1,29514 +pos,POS-C027543,Cc1nc(C(=O)N2C[C@H]3COC[C@@]3(C(=O)O)C2)c[nH]1,val,5,1,1,27840 +pos,POS-C027547,Cc1nc(C(=O)NC2(C(=O)O)CCSC2)cs1,val,8,1,1,2692 +pos,POS-C027565,Cc1nc(C(=O)O)c(-c2ccc(F)cc2)s1,val,8,1,1,20100 +pos,POS-C027569,Cc1nc(C(=O)O)c2ccccn12,val,8,1,1,445389 +pos,POS-C027586,Cc1nc(C(C)C)ccc1C(=O)N1CCC(Oc2ccccn2)C1,val,8,1,1,480216 +pos,POS-C027588,Cc1nc(C(C)C)oc1C(=O)N1CC(C)Oc2c(Cl)cccc21,val,8,1,1,174042 +pos,POS-C027593,Cc1nc(C(F)F)cc(N2CCN(Cc3ncon3)CC2)n1,val,8,1,1,45067 +pos,POS-C027597,Cc1nc(C(NC(=O)C2CC2c2ccc(C(F)(F)F)cc2)c2ccccc2)n[nH]1,val,8,1,1,485952 +pos,POS-C027599,Cc1nc(C)c(-c2ccc(=O)n(CC3CCNCC3)n2)s1,val,16,1,2,106993 +pos,POS-C027609,Cc1nc(C)c(C(=O)N2CCC(COc3ncccc3C)CC2)s1,val,8,1,1,227874 +pos,POS-C027616,Cc1nc(C)c(C(=O)N2CCCCC(c3ccc(Cl)cc3)C2)s1,val,6,1,1,220154 +pos,POS-C027619,Cc1nc(C)c(C(=O)NC(C)(C(=O)O)C(C)C)s1,val,8,1,1,31372 +pos,POS-C027620,Cc1nc(C)c(C(=O)NC2CCC(Oc3ccccn3)CC2)s1,val,8,1,1,525528 +pos,POS-C027654,Cc1nc(C)c(CN2CCCC(C(=O)N3CCSCC3)C2)s1,val,8,1,1,153689 +pos,POS-C027665,Cc1nc(C)c(F)c(N2CCN(c3nc4ccccc4s3)CC2)n1,val,8,1,1,171210 +pos,POS-C027674,Cc1nc(C)c2c(n1)N(Cc1ccc(-c3ccccc3-c3nn[nH]n3)cc1)C(=O)CC2,val,15,1,1,350294 +pos,POS-C027675,Cc1nc(C)c2c(n1)N(Cc1ccc(Br)cc1)C(=O)CC2,val,8,1,1,125334 +pos,POS-C027678,Cc1nc(C)n(C(C)CNC(=O)c2ccc3c(c2)OCO3)n1,val,8,1,1,100774 +pos,POS-C027679,Cc1nc(C)n(C(C)CNC(=O)c2cccc(Br)c2)n1,val,5,1,1,67920 +pos,POS-C027686,Cc1nc(C2(NC(=O)CC(C)c3ccccc3)CCCC2)no1,val,8,1,1,227364 +pos,POS-C027709,Cc1nc(C2CCCCN2C(=O)[C@@H]2CCCO2)no1,val,8,1,1,50175 +pos,POS-C027710,Cc1nc(C2CCCCN2C(=O)c2cnc3ccc(F)cc3c2)no1,val,8,1,1,206610 +pos,POS-C027713,Cc1nc(C2CCCN(c3nc(-c4cccnc4)nc4c3CCC4)C2)n[nH]1,val,6,1,1,290869 +pos,POS-C027720,Cc1nc(C2CCN(C(=O)C3(c4ccccc4)CC3)CC2)n[nH]1,val,8,1,1,475573 +pos,POS-C027728,Cc1nc(C2CCN(C)CC2)c2n1CCN(C(=O)Cn1cnnn1)C2,val,8,1,1,153173 +pos,POS-C027730,Cc1nc(C2CCNCC2)sc1C(=O)O,val,8,1,1,4389 +pos,POS-C027737,Cc1nc(CC(=O)N2CCCCC2C(N)=O)n[nH]1,val,5,1,1,18053 +pos,POS-C027754,Cc1nc(CCNC(=O)c2c(C)cc(C)n(CC3CC3)c2=O)cs1,val,8,1,1,227907 +pos,POS-C027757,Cc1nc(CN(C)C(=O)C[C@@H]2CCCC[C@H]2O)no1,val,5,1,1,52049 +pos,POS-C027762,Cc1nc(CN2CCC(CNC(=O)c3cn(C)nc3C(C)(C)C)CC2)oc1C,val,8,1,1,327099 +pos,POS-C027764,Cc1nc(CN2CCC(COc3ccncc3C)CC2)no1,val,5,1,1,149072 +pos,POS-C027765,Cc1nc(CN2CCC(NS(=O)(=O)C3CC3)CC2)cs1,val,8,1,1,52003 +pos,POS-C027771,Cc1nc(CN2CCCN(C(=O)Nc3cccc(Cl)c3)CC2)cs1,val,8,1,1,182292 +pos,POS-C027778,Cc1nc(CN2CCN(c3ccc(C(=O)Nc4ccccc4)nn3)CC2)n[nH]1,val,8,1,1,260832 +pos,POS-C027783,Cc1nc(CN2CCOC(C(=O)N3CCOCC3)C2)cs1,val,8,1,1,76935 +pos,POS-C027786,Cc1nc(CNC(=O)C2CCCc3ccccc32)sc1C(=O)O,val,5,1,1,467977 +pos,POS-C027802,Cc1nc(CSc2nnc(-c3ccc(Cl)cc3)o2)cs1,val,8,1,1,35885 +pos,POS-C027807,Cc1nc(Cl)cc(N2CCN(C(=O)OC(C)(C)C)CC2)n1,val,8,1,1,76459 +pos,POS-C027826,Cc1nc(N)n(CC(=O)NCc2ccc(F)cc2)c(=O)c1C,val,5,1,1,95891 +pos,POS-C027839,Cc1nc(N2CC(N3CCNC(=O)C3)C2)c(C#N)c(C)c1Cl,val,5,1,1,98535 +pos,POS-C027849,Cc1nc(N2CCC(COc3ccc(F)cn3)C2)c2cnn(C)c2n1,val,8,1,1,175109 +pos,POS-C027856,Cc1nc(N2CCC3(CC2)CO[C@@H](C)[C@H]3N)c(CO)nc1-c1cccc(Cl)c1Cl,val,24,1,1,321239 +pos,POS-C027859,Cc1nc(N2CCCC(c3nc4ccccc4o3)C2)cc(C(F)(F)F)n1,val,8,1,1,206197 +pos,POS-C027861,Cc1nc(N2CCCC2)cc(N2CCN(c3nccs3)CC2)n1,val,8,1,1,520779 +pos,POS-C027864,Cc1nc(N2CCCC2)nc(C)c1NC(=O)c1ccc2c(c1)OCO2,val,6,1,1,219158 +pos,POS-C027876,Cc1nc(N2CCN(C(=O)c3ccc(COC(C)C)o3)CC2)[nH]c(=O)c1F,val,16,1,2,227238 +pos,POS-C027877,Cc1nc(N2CCN(C(=O)c3cn[nH]c3C)CC2)sc1C,val,8,1,1,74357 +pos,POS-C027880,Cc1nc(N2CCN(C)CC2)nc(C)c1NC(=O)Nc1ccccc1,val,8,1,1,232370 +pos,POS-C027881,Cc1nc(N2CCN(C)CC2)nc(C)c1NC(=O)c1cccc(F)c1,val,7,1,1,224146 +pos,POS-C027888,Cc1nc(N2CCN(Cc3ccccc3)CC2)nc2c1C(=O)CC(c1ccc(Cl)cc1)C2,val,5,1,1,495723 +pos,POS-C027907,Cc1nc(N2CCOCC2)sc1CC(=O)O,val,7,1,1,447068 +pos,POS-C027928,Cc1nc(NC(=O)c2ccc(Br)o2)ccc1Cl,val,5,1,1,19732 +pos,POS-C027936,Cc1nc(NC(C)c2ccccc2C)c2cnn(C)c2n1,val,8,1,1,139773 +pos,POS-C027941,Cc1nc(NC2CC2)sc1C(=O)NCCc1c[nH]c2ccccc12,val,5,1,1,219377 +pos,POS-C027948,Cc1nc(NCC(F)(F)CN)c(Cl)cc1C#N,val,8,1,1,1111 +pos,POS-C027950,Cc1nc(NCC2CC3C=CC2CC3)cc2nncn12,val,5,1,1,103575 +pos,POS-C027953,Cc1nc(NCCNC(=O)CCCc2ccccc2)cc(-n2ccnc2C)n1,val,7,1,1,322262 +pos,POS-C027956,Cc1nc(NCCNC(=O)c2ccc(Cl)cc2)cc(Nc2ccccn2)n1,val,5,1,1,248444 +pos,POS-C027963,Cc1nc(NCc2ccc(-c3cccc(C(F)(F)F)c3)o2)n[nH]1,val,8,1,1,85815 +pos,POS-C027970,Cc1nc(Nc2ccc(C(=O)O)cc2)c2c(C)c(C)sc2n1,val,5,1,1,124114 +pos,POS-C027973,Cc1nc(Nc2ccc(F)cc2F)cc(C2CCOCC2)n1,val,6,1,1,130022 +pos,POS-C027976,Cc1nc(Nc2ccc(NC(=O)Cc3ccccc3)cc2)cc(-n2ccnc2)n1,val,5,1,1,489405 +pos,POS-C027977,Cc1nc(Nc2ccc(OC(F)F)cc2)cc(C(F)F)n1,val,7,1,1,36953 +pos,POS-C027978,Cc1nc(Nc2ccc(S(C)(=O)=O)cc2)cc(C2CCC2)n1,val,8,1,1,138211 +pos,POS-C027980,Cc1nc(Nc2cnn(C3CCNCC3)c2)nc2c1N(C)C(=O)c1cc3ccccc3cc1N2C,val,5,1,1,386501 +pos,POS-C027981,Cc1nc(Nc2n[nH]c3c2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)C3(C)C)c2sccc2n1,val,8,1,1,380279 +pos,POS-C027984,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(C(=O)COCCOCCOCCNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)Cc3ccccc3)CC2)n1,val,3,1,1,422145 +pos,POS-C027987,Cc1nc(Nc2ncc(C(=O)Nc3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3C)s2)cc(N2CCN(CCO)CC2)n1,val,4,1,1,405863 +pos,POS-C027995,Cc1nc(S(=O)(=O)N2CCSC(c3cccs3)CC2)cn1C,val,8,1,1,73562 +pos,POS-C027999,Cc1nc(SCC(=O)N(c2ccccc2)c2ccccc2)oc1C,val,8,1,1,246217 +pos,POS-C028010,Cc1nc(SCCCCN2C(=O)c3ccccc3C2=O)c2c3c(sc2n1)CCC3,val,8,1,1,332735 +pos,POS-C028012,Cc1nc(SCc2ccc(F)cc2)c2c3c(sc2n1)CCC3,val,5,1,1,161987 +pos,POS-C028031,Cc1nc2c(NC(=O)N3CCCC4(CCN(C)CC4)C3)cccc2o1,val,8,1,1,269003 +pos,POS-C028040,Cc1nc2c([nH]1)CC(C(=O)NCc1ccc3c(c1)OCO3)CC2,val,8,1,1,175806 +pos,POS-C028050,Cc1nc2c(c(N3CC(n4c(C(C)C)nc5ccccc54)C3)n1)CCC2,val,6,1,1,320384 +pos,POS-C028052,Cc1nc2c(c(N3CCC(N(C)S(C)(=O)=O)CC3)n1)CCC2,val,6,1,1,113897 +pos,POS-C028073,Cc1nc2cc(=O)[nH]n2c(C)c1CCC(=O)N(C)Cc1ccc(Cl)cc1,val,8,1,1,254968 +pos,POS-C028077,Cc1nc2cc(C(=O)O)ccc2n1C,val,7,1,1,310 +pos,POS-C028106,Cc1nc2ccc(C(=O)Nc3c4c(nn3C)CSC4)cc2s1,val,8,1,1,88613 +pos,POS-C028121,Cc1nc2ccc(NC(=O)Nc3ccnc4cccnc34)cc2o1,val,5,1,1,158150 +pos,POS-C028126,Cc1nc2ccc(S(=O)(=O)Nc3ccccc3C)cc2s1,val,5,1,1,87899 +pos,POS-C028128,Cc1nc2cccc(C)n2c(=O)c1NC(=O)c1ccc2ccccc2c1,val,5,1,1,485734 +pos,POS-C028129,Cc1nc2cccc(N)c2c(=O)n1C1CCC(=O)NC1=O,val,5,1,1,62064 +pos,POS-C028146,Cc1nc2ccccc2cc1C(=O)NC1CC2(CCN(C)CC2)Oc2ccccc21,val,5,1,1,495071 +pos,POS-C028153,Cc1nc2ccccc2n1C1CCN(S(=O)(=O)N2CCCC2)C1,val,8,1,1,149327 +pos,POS-C028154,Cc1nc2ccccc2n1C1CN(C(=O)C2(c3ccc(F)cc3)CC2)C1,val,8,1,1,308104 +pos,POS-C028163,Cc1nc2ccccc2n1C1CN(c2cc(=O)n3ccccc3n2)C1,val,8,1,1,243944 +pos,POS-C028171,Cc1nc2ccccc2n1C1CN(c2ncnc3ncccc23)C1,val,8,1,1,528140 +pos,POS-C028176,Cc1nc2ccccc2n1Cc1ccc(Cl)cc1,val,8,1,1,85196 +pos,POS-C028177,Cc1nc2ccccc2n1Cc1nc2ccccc2n1CC(N)=O,val,8,1,1,528817 +pos,POS-C028193,Cc1nc2ccccn2c(=O)c1NC(=O)COc1ccc(Cl)cc1,val,5,1,1,158837 +pos,POS-C028195,Cc1nc2ccccn2c1-c1nnc2sc(-c3cnccn3)nn12,val,4,1,1,81288 +pos,POS-C028197,Cc1nc2ccccn2c1C(=O)N/N=C/c1ccccc1Cl,val,5,1,1,118786 +pos,POS-C028205,Cc1nc2ccnn2c(C)c1CCC(=O)N1CCCC1c1c(C)n[nH]c1C,val,8,1,1,297144 +pos,POS-C028207,Cc1nc2cncc(N3CCN(Cc4nc5ccc(Cl)cc5c(=O)[nH]4)CC3)n2n1,val,13,1,1,478726 +pos,POS-C028223,Cc1nc2nc(-c3ccccc3)nn2c(Sc2ccccc2N)c1C,val,5,1,1,533176 +pos,POS-C028231,Cc1nc2ncccn2c1C(=O)O,val,8,1,1,438071 +pos,POS-C028238,Cc1nc2ncnn2c(N2CCOCC2)c1Cc1ccccc1,val,6,1,1,176987 +pos,POS-C028249,Cc1nc2sc3c(c2c(=O)n1NC(=O)c1nn(C)c(C(F)(F)F)c1Cl)CCCC3,val,5,1,1,161032 +pos,POS-C028251,Cc1nc2scc(C)n2c(=O)c1NC(=O)COc1ccccc1,val,5,1,1,516433 +pos,POS-C028254,Cc1nc2sccn2c(=O)c1CCN1CCC(=C(c2ccc(F)cc2)c2ccc(F)cc2)CC1,val,8,1,1,391331 +pos,POS-C028255,Cc1nc2sccn2c(=O)c1CCN1CCC(=C(c2ccccc2)c2ccc(F)cc2)CC1,val,8,1,1,496684 +pos,POS-C028259,Cc1ncc(-c2ccc(NC(=O)CCC3CCNC3)cc2)o1,val,5,1,1,183024 +pos,POS-C028269,Cc1ncc(C(=O)NC2CCN(CC(F)(F)F)CC2)[nH]1,val,8,1,1,30198 +pos,POS-C028270,Cc1ncc(C(=O)NS(=O)(=O)c2cnn(-c3ccccc3)c2)s1,val,5,1,1,58262 +pos,POS-C028271,Cc1ncc(C(=O)N[C@@H](CC(C)C)C(=O)O)s1,val,5,1,1,17405 +pos,POS-C028274,Cc1ncc(C(=O)O)cc1C(=O)NCc1ccc(C(C)C)cc1,val,8,1,1,217358 +pos,POS-C028277,Cc1ncc(C)n2nc([C@@H]3C[C@H]3c3nc4c5cccnc5ccn4c3C)nc12,val,5,1,1,307543 +pos,POS-C028278,Cc1ncc(CC(=O)N2CCC(Oc3ncc(-c4cnn(C)c4)cn3)CC2)s1,val,8,1,1,260697 +pos,POS-C028292,Cc1ncc(CO)c2c1Oc1nc(-c3ccc(F)cc3)nc(SC(C)C)c1C2,val,5,1,1,541651 +pos,POS-C028299,Cc1ncc(NC(=O)C2(Cc3ccccc3)CCC2)cn1,val,8,1,1,175225 +pos,POS-C028300,Cc1ncc(NC(=O)N(Cc2nc3ccccc3s2)C2CC2)cn1,val,8,1,1,169214 +pos,POS-C028329,Cc1nccc(C(=O)Nc2ccc3c(c2)OCCO3)n1,val,5,1,1,59583 +pos,POS-C028330,Cc1nccc(C(=O)Nc2ccn(-c3ncccc3Cl)n2)n1,val,8,1,1,56330 +pos,POS-C028334,Cc1nccc(CNC(=O)Nc2cc(C(C)(C)C)nn2C(C)(C)C)n1,val,5,1,1,237079 +pos,POS-C028338,Cc1nccc(N2CCN(Cc3c(C)nn(C)c3C)CC2)n1,val,8,1,1,521197 +pos,POS-C028346,Cc1nccc(NC(=O)NC(C)C2CCOCC2)n1,val,8,1,1,51397 +pos,POS-C028350,Cc1nccc(N[C@@H]2COCC[C@@H]2NC(=O)C2CC2C)n1,val,8,1,1,110997 +pos,POS-C028354,Cc1nccc(OC2CCCN(C(=O)OCc3ccccc3)C2)n1,val,5,1,1,221324 +pos,POS-C028364,Cc1ncccc1-c1cnc(NCc2c(F)ccc3c2CCO3)n2cnnc12,val,8,1,1,276556 +pos,POS-C028369,Cc1ncccc1NC(=O)c1ccc2c(c1)CC[C@@H]1C[C@@](OP(=O)(O)O)(C(F)(F)F)CC[C@@]21Cc1ccccc1,val,6,1,1,402449 +pos,POS-C028375,Cc1nccn1-c1cc(NCc2cccnc2N(C)C)ncn1,val,8,1,1,140614 +pos,POS-C028382,Cc1nccn1-c1ccnc(C(=O)NCCc2ccc3c(c2)OCCO3)c1,val,6,1,1,283311 +pos,POS-C028383,Cc1nccn1-c1ccnc(C(=O)O)c1,val,8,1,1,9532 +pos,POS-C028385,Cc1nccn1-c1ncccc1CNC(c1ccccc1)C(C)C,val,8,1,1,483989 +pos,POS-C028389,Cc1nccn1CC1CCc2c(c3ccccc3n2C)C1=O,val,13,1,1,213418 +pos,POS-C028390,Cc1nccn1CC1CN(C(=O)C(c2ccccc2)c2ccccc2)C1,val,8,1,1,335854 +pos,POS-C028400,Cc1nccn1CC1CN(c2nc3ccc(Cl)cc3s2)C1,val,8,1,1,89564 +pos,POS-C028402,Cc1nccn1CC1CN(c2nccn3nc(C4CC4)cc23)C1,val,8,1,1,181582 +pos,POS-C028407,Cc1nccnc1N1CCCCC1,val,5,1,1,4890 +pos,POS-C028416,Cc1ncn(CC(=O)NCc2nccnc2-c2ccco2)c(=O)c1C,val,5,1,1,169164 +pos,POS-C028418,Cc1ncn2ccc(C(=O)O)cc12,val,8,1,1,445365 +pos,POS-C028420,Cc1ncnc(C(=O)NCc2ccc(Br)cc2)c1C,val,5,1,1,60053 +pos,POS-C028423,Cc1ncnc(C(=O)NCc2cccc(C(F)(F)F)c2)c1C,val,8,1,1,87438 +pos,POS-C028431,Cc1ncnc(N2CC3CN(C(=O)CSC4CCCC4)CC3C2)c1C,val,7,1,1,271490 +pos,POS-C028433,Cc1ncnc(N2CC3CN(c4cccc(C#N)n4)CC3C2)c1C,val,6,1,1,219672 +pos,POS-C028434,Cc1ncnc(N2CC3CN(c4nc(C5CC5)ns4)CC3C2)c1C,val,5,1,1,189184 +pos,POS-C028436,Cc1ncnc(N2CCC(S(=O)(=O)N3CCCCC3)CC2)c1C,val,5,1,1,154285 +pos,POS-C028465,Cc1ncnc(OCC2CCN(C(=O)c3ccncc3)CC2)c1C,val,5,1,1,225618 +pos,POS-C028478,Cc1ncsc1C(=O)N1CC(Cn2cc(Br)cn2)C1,val,5,1,1,24906 +pos,POS-C028483,Cc1ncsc1C(=O)N1CCN(c2ncnc(C)c2F)CC1,val,8,1,1,509995 +pos,POS-C028485,Cc1ncsc1C(=O)NC1(C(=O)O)CCCCC1,val,8,1,1,29443 +pos,POS-C028496,Cc1nn(-c2ccc(Cl)cc2)c(C)c1C(=O)O,val,8,1,1,22292 +pos,POS-C028497,Cc1nn(-c2ccc(Cl)cc2)c(C)c1S(=O)(=O)N1CCC(C(=O)NCC2CCCO2)CC1,val,8,1,1,343996 +pos,POS-C028500,Cc1nn(-c2ccc(F)cc2)c(-n2cccc2)c1C(=O)N1CCN(c2ccccn2)CC1,val,5,1,1,364589 +pos,POS-C028506,Cc1nn(-c2ccc(F)cc2)cc1C(=O)O,val,8,1,1,505084 +pos,POS-C028518,Cc1nn(-c2ccccc2)c(C(F)(F)F)c1C(=O)O,val,8,1,1,35065 +pos,POS-C028520,Cc1nn(-c2ccccc2)c(C)c1/C=N/N1CCN(Cc2ccccc2)CC1,val,8,1,1,357065 +pos,POS-C028529,Cc1nn(-c2ccccc2)c(C)c1S(=O)(=O)N1CCC(C(=O)NC2CCCCCC2)CC1,val,5,1,1,372066 +pos,POS-C028538,Cc1nn(-c2ccccc2)c2ncc(NC(=O)C3(O)CCOC3)cc12,val,5,1,1,529253 +pos,POS-C028543,Cc1nn(-c2ccccc2)cc1C1C=C(c2ccc(Cl)cc2)N=C2N=CNN21,val,5,1,1,304021 +pos,POS-C028544,Cc1nn(-c2ccccc2)cc1CNCC1CCC2(CCOCC2)C1O,val,7,1,1,325103 +pos,POS-C028545,Cc1nn(-c2ccccc2)nc1C(=O)Nc1cccc(C2OCCCO2)c1,val,5,1,1,283356 +pos,POS-C028552,Cc1nn(-c2cccnc2)nc1C(=O)O,val,8,1,1,445854 +pos,POS-C028557,Cc1nn(-c2nccnc2N2CCC(NC(=O)OC(C)(C)C)CC2)c(C)c1C,val,8,1,1,301207 +pos,POS-C028570,Cc1nn(C(C)C)c(C)c1S(=O)(=O)N1CCC2CN(c3ccc(C#N)cn3)CC21,val,5,1,1,297154 +pos,POS-C028573,Cc1nn(C(C)CC(=O)O)c(C)c1Br,val,8,1,1,441549 +pos,POS-C028576,Cc1nn(C(F)F)c(C)c1C(=O)Nc1ccn(Cc2ccccc2)n1,val,8,1,1,166447 +pos,POS-C028584,Cc1nn(C)c(=O)c(C(=O)N2CCN(c3ccccn3)CC2)c1C,val,8,1,1,184580 +pos,POS-C028586,Cc1nn(C)c(=O)c(C(=O)Nc2cc(C3CCCOC3)nn2C)c1C,val,7,1,1,191364 +pos,POS-C028587,Cc1nn(C)c(=O)c(C(=O)O)c1C,val,8,1,1,501522 +pos,POS-C028601,Cc1nn(C)c(C)c1C(=O)N1CCC(Oc2ccc(N(C)C)nn2)C1,val,8,1,1,193622 +pos,POS-C028606,Cc1nn(C)c(C)c1C(=O)NC1(c2ccc(F)cc2F)CCOCC1,val,8,1,1,474599 +pos,POS-C028607,Cc1nn(C)c(C)c1C(=O)NC1CCC(=O)NC1=O,val,5,1,1,450494 +pos,POS-C028608,Cc1nn(C)c(C)c1C(=O)NC1CCN(Cc2ccsc2)C1,val,8,1,1,149683 +pos,POS-C028625,Cc1nn(C)c(C)c1CC(=O)N[C@@H]1CC(=O)N(C2CC2)[C@H]1c1ccnn1C,val,5,1,1,269534 +pos,POS-C028634,Cc1nn(C)c(C)c1CNC(=O)c1sc2ccccc2c1Cl,val,8,1,1,125799 +pos,POS-C028636,Cc1nn(C)c(C)c1CNc1nc(C(C)(C)C)ns1,val,8,1,1,452843 +pos,POS-C028642,Cc1nn(C)c(C)c1S(=O)(=O)N(CCc1cccs1)C1CC1,val,8,1,1,108543 +pos,POS-C028643,Cc1nn(C)c(C)c1S(=O)(=O)N(Cc1ccccc1F)C1CC1,val,8,1,1,141938 +pos,POS-C028644,Cc1nn(C)c(C)c1S(=O)(=O)N(Cc1ccsc1)C1CC1,val,8,1,1,73554 +pos,POS-C028650,Cc1nn(C)c(C)c1S(=O)(=O)N1CCC(COc2cccc(C(F)(F)F)n2)CC1,val,7,1,1,475776 +pos,POS-C028654,Cc1nn(C)c(C)c1S(=O)(=O)N1CCC2(CC1)OC(=O)c1ccccc12,val,5,1,1,530699 +pos,POS-C028660,Cc1nn(C)c(C)c1[C@H]1[C@H](NC2CCC3(CCCC3)CC2)CC(=O)N1C,val,8,1,1,327135 +pos,POS-C028661,Cc1nn(C)c(COc2ccc(N3CCN(S(=O)(=O)N(C)C)CC3)cc2)c1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(=O)O)n(CCN3CCOCC3)c12,val,5,1,1,500019 +pos,POS-C028669,Cc1nn(C)c2nc(C3CC3)cc(C(=O)O)c12,val,8,1,1,25432 +pos,POS-C028677,Cc1nn(C)c2ncc(NC(=O)NCc3ncccc3F)cc12,val,5,1,1,90228 +pos,POS-C028679,Cc1nn(C)c2ncc(S(=O)(=O)N3CCC(C)CC3)cc12,val,8,1,1,75747 +pos,POS-C028680,Cc1nn(C)c2sc(C(=O)N3CCC(CC(=O)O)C3)cc12,val,5,1,1,69096 +pos,POS-C028681,Cc1nn(C)c2sc(C(=O)O)cc12,val,8,1,1,438297 +pos,POS-C028682,Cc1nn(C)cc1-c1ccn(CC(=O)O)n1,val,8,1,1,2718 +pos,POS-C028697,Cc1nn(C)cc1CN1CCC(c2ccc(C(=O)Nc3ccccc3N)cc2)CC1,val,5,1,1,369492 +pos,POS-C028710,Cc1nn(C2CCS(=O)(=O)C2)c(C)c1NC(=O)c1ccc2c(c1)ncn2C,val,8,1,1,222378 +pos,POS-C028721,Cc1nn(CC(=O)Nc2ccccc2Cl)c(C)c1Cl,val,5,1,1,39302 +pos,POS-C028725,Cc1nn(CC(=O)O)c(C)c1C,val,8,1,1,558475 +pos,POS-C028728,Cc1nn(CC(=O)O)c2ncccc12,val,8,1,1,446360 +pos,POS-C028739,Cc1nn(CC(N)=O)c(=O)c2nn(-c3ccccc3Cl)c(C)c12,val,8,1,1,87118 +pos,POS-C028758,Cc1nn(CCNC(=O)c2ccc(OC(C)C)cc2)c(C)c1-c1cccs1,val,7,1,1,319945 +pos,POS-C028760,Cc1nn(CCNC(=O)c2ccccc2Cl)c(C)c1Cl,val,5,1,1,454050 +pos,POS-C028766,Cc1nn(CCNS(=O)(=O)C2CC2)c(C)c1-c1cccs1,val,7,1,1,73531 +pos,POS-C028767,Cc1nn(CCNS(=O)(=O)Cc2ccc(C(F)(F)F)cc2)c(C)c1-c1ccco1,val,8,1,1,533918 +pos,POS-C028773,Cc1nn(CCNS(=O)(=O)c2cccc(C(F)(F)F)c2)c(C)c1-c1ccsc1,val,7,1,1,209372 +pos,POS-C028786,Cc1nn(Cc2ccc(Cl)cc2Cl)c2sc(C(=O)O)cc12,val,5,1,1,453154 +pos,POS-C028791,Cc1nn(Cc2ccccc2)c(C)c1C1COCCN1C(=O)CCc1cncs1,val,8,1,1,341105 +pos,POS-C028796,Cc1nn(Cc2ncc(-c3ccccc3)o2)c(C)c1C1COCCN1C,val,8,1,1,293074 +pos,POS-C028804,Cc1nn2c(NCC3CCCO3)c3c(nc2c1-c1ccccc1)CCC3,val,5,1,1,318159 +pos,POS-C028808,Cc1nn2c(S(=O)(=O)NCc3cccs3)c(C)nc2s1,val,5,1,1,13684 +pos,POS-C028812,Cc1nn2c3ccccc3n(C)c2c1C(=O)OCCN(C)C,val,8,1,1,519643 +pos,POS-C028813,Cc1nn2cc(C(=O)O)nc2s1,val,6,1,1,429650 +pos,POS-C028815,Cc1nn2cccnc2c1C(=O)O,val,5,1,1,438087 +pos,POS-C028816,Cc1nnc(-c2c(C)[nH]c(C)c2S(=O)(=O)N2CCC(N3CCCCC3)CC2)o1,val,8,1,1,536853 +pos,POS-C028846,Cc1nnc(C2CCCN(c3ncnc4ccc(F)cc34)C2)o1,val,15,1,2,126722 +pos,POS-C028850,Cc1nnc(C2CN(C(=O)NCC3CCCC3)CCO2)o1,val,5,1,1,78269 +pos,POS-C028858,Cc1nnc(CN2CCC(Oc3ncc(Cl)cn3)CC2)n1C,val,8,1,1,73017 +pos,POS-C028860,Cc1nnc(CN2CCN(c3ccc(C(F)(F)F)nn3)CC2)o1,val,8,1,1,43266 +pos,POS-C028864,Cc1nnc(CN2CCNCC2)s1,val,5,1,1,436153 +pos,POS-C028870,Cc1nnc(C[C@@H]2C=C(c3ccc(Cl)cc3)c3ccccc3-n3c(C)nnc32)o1,val,8,1,1,328987 +pos,POS-C028876,Cc1nnc(N2CC(NC(=O)C(C)Oc3ccccc3F)C2)s1,val,8,1,1,95924 +pos,POS-C028892,Cc1nnc(N2CC(NC(=O)c3ccc4ccccc4n3)C2)s1,val,8,1,1,462026 +pos,POS-C028897,Cc1nnc(N2CC(Nc3ccc(C(F)(F)F)cn3)C2)s1,val,8,1,1,23632 +pos,POS-C028906,Cc1nnc(N2CCCC(C(=O)N3CCSCC3)C2)s1,val,8,1,1,452756 +pos,POS-C028910,Cc1nnc(N2CCN(c3ccc(-c4cccs4)nn3)CC2)s1,val,5,1,1,513423 +pos,POS-C028914,Cc1nnc(N2CCN(c3ncnc(C(C)(C)C)c3F)CC2)s1,val,15,1,1,514620 +pos,POS-C028924,Cc1nnc(NC(=O)Cn2cnc3sccc3c2=O)s1,val,5,1,1,20858 +pos,POS-C028925,Cc1nnc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)s1,val,8,1,1,41650 +pos,POS-C028933,Cc1nnc(NCCCN2CCN(C)CC2)c2nn(-c3ccccc3)c(C)c12,val,5,1,1,325580 +pos,POS-C028939,Cc1nnc(SCC#CCOC(=O)c2ccc(Br)cc2)s1,val,5,1,1,55923 +pos,POS-C028941,Cc1nnc(SCC(=O)N/N=C/c2cn[nH]c2-c2ccc(Cl)c(Cl)c2)n1-c1ccccc1,val,8,1,1,303895 +pos,POS-C028943,Cc1nnc(SCC(=O)NC(C)(C)C)n1NCc1c(F)cccc1Cl,val,5,1,1,144761 +pos,POS-C028956,Cc1nnc(SCc2ccccc2F)n1NCc1cccs1,val,8,1,1,90215 +pos,POS-C028965,Cc1nnc2c(N3CCC(COc4ccc(F)cn4)C3)nccn12,val,8,1,1,130737 +pos,POS-C028972,Cc1nnc2c(N3CCOC(C(=O)NC4CC4)C3)nccn12,val,8,1,1,72663 +pos,POS-C028973,Cc1nnc2c(NC3CCN(C4CCOCC4)C3)nccn12,val,8,1,1,111413 +pos,POS-C028986,Cc1nnc2ccc(N3CC(N(C)CCn4ccnn4)C3)nn12,val,8,1,1,74525 +pos,POS-C029016,Cc1nnc2n1N=C(c1ccc(Br)cc1)CS2,val,13,1,2,20374 +pos,POS-C029031,Cc1nnccc1C(=O)Nc1ccc(Cc2ccncc2)cc1,val,5,1,1,527992 +pos,POS-C029032,Cc1nnccc1NC(=O)N1CCC(CCc2ccccc2)CC1,val,8,1,1,264714 +pos,POS-C029041,Cc1nnnn1C(Cc1ccccc1)C(=O)NCc1cccc(N(C)C)n1,val,8,1,1,263162 +pos,POS-C029046,Cc1nnsc1C(=O)N1CCN(Cc2c(C)noc2C)CC1,val,8,1,1,74035 +pos,POS-C029052,Cc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1,val,32,1,1,552027 +pos,POS-C029062,Cc1noc(-c2ccccc2C(=O)Nc2ccncc2)n1,val,8,1,1,84303 +pos,POS-C029063,Cc1noc(-c2cccnc2N2CCC(NC(=O)c3ccccc3)C2)n1,val,8,1,1,250298 +pos,POS-C029067,Cc1noc(C(C)Nc2ccc3c(c2)C(=O)NCC3)n1,val,5,1,1,510167 +pos,POS-C029083,Cc1noc(C)c1C(=O)N1C2CCC1CC(n1cc(Cl)cn1)C2,val,5,1,1,137073 +pos,POS-C029094,Cc1noc(C)c1C(=O)NCc1ccnc(-c2cccs2)c1,val,8,1,1,124132 +pos,POS-C029110,Cc1noc(C)c1CC(=O)N1CC2CN(c3ccc(-c4ccccc4)nn3)CC2C1,val,8,1,1,355146 +pos,POS-C029121,Cc1noc(C)c1CC(=O)NCC1(c2cccs2)CCCC1,val,8,1,1,186575 +pos,POS-C029126,Cc1noc(C)c1CC(=O)NCc1cc(-c2ccco2)cs1,val,5,1,1,127396 +pos,POS-C029127,Cc1noc(C)c1CC(=O)NCc1ccc(-c2ccoc2)cc1,val,5,1,1,210367 +pos,POS-C029131,Cc1noc(C)c1CC(=O)O,val,8,1,1,434606 +pos,POS-C029134,Cc1noc(C)c1CCC(=O)N1CC(Cn2cc(Cl)cn2)C1,val,5,1,1,102103 +pos,POS-C029135,Cc1noc(C)c1CCC(=O)N1CCC(Oc2ncc(F)cn2)CC1,val,5,1,1,525469 +pos,POS-C029140,Cc1noc(C)c1CCC(=O)NCC1(c2ccsc2)CCOCC1,val,8,1,1,231044 +pos,POS-C029141,Cc1noc(C)c1CCC(=O)NCCn1cc(-c2ccco2)cn1,val,8,1,1,469423 +pos,POS-C029143,Cc1noc(C)c1CCC(=O)NCc1ccc(-c2ccnn2C)o1,val,8,1,1,469539 +pos,POS-C029149,Cc1noc(C)c1CN1CC(O)=C(c2nc3ccccc3[nH]2)C1=N,val,8,1,1,168899 +pos,POS-C029153,Cc1noc(C)c1CN1CCCC(N(C)S(C)(=O)=O)C1,val,8,1,1,53329 +pos,POS-C029180,Cc1noc(C)c1S(=O)(=O)NC1CN(C2CCOCC2)C1,val,5,1,1,52211 +pos,POS-C029191,Cc1noc(C2CCCCN2Cc2nc(-c3cccs3)no2)n1,val,8,1,1,458493 +pos,POS-C029197,Cc1noc(C2CCCN(CCOc3cccc(C(=O)O)c3)C2)n1,val,8,1,1,183901 +pos,POS-C029198,Cc1noc(C2CCCN(Cc3cc(C(=O)O)sc3C)C2)n1,val,8,1,1,459230 +pos,POS-C029200,Cc1noc(C2CCCN(c3ncnc4[nH]ccc34)C2)n1,val,8,1,1,454380 +pos,POS-C029203,Cc1noc(C2CCN(C(=O)CCc3nnc(-c4ccsc4)o3)CC2)n1,val,8,1,1,468757 +pos,POS-C029211,Cc1noc(C2CCN(CC3CCCCO3)CC2)n1,val,8,1,1,78590 +pos,POS-C029214,Cc1noc(C2CN(C(=O)c3cc(-c4ccco4)on3)C2)n1,val,5,1,1,58267 +pos,POS-C029217,Cc1noc(C2CN(CC(=O)Nc3ccc(Cl)c(Cl)c3)C2)n1,val,8,1,1,60346 +pos,POS-C029220,Cc1noc(CCN2CC(O)=C(c3nc4ccccc4[nH]3)C2=N)n1,val,8,1,1,516934 +pos,POS-C029225,Cc1noc(CN2CCC(Cn3cnc4ccccc4c3=O)CC2)n1,val,8,1,1,474988 +pos,POS-C029233,Cc1noc(CNC(=O)N2CCCCC2Cc2ccccc2)n1,val,8,1,1,187685 +pos,POS-C029234,Cc1noc(CNC(=O)N2CCC[C@@H](C(=O)O)C2)n1,val,5,1,1,17649 +pos,POS-C029241,Cc1noc(NC(=O)Cn2cnc3sc(C)c(C)c3c2=O)n1,val,5,1,1,40685 +pos,POS-C029260,Cc1nocc1CN1CCOC2(CCS(=O)(=Nc3ccccc3)CC2)C1,val,8,1,1,535866 +pos,POS-C029262,Cc1nocc1NC(=O)NCC(C)(O)c1ccc(F)cc1,val,3,1,1,66068 +pos,POS-C029263,Cc1nonc1C(=O)N1CCN(C)C(Cc2ccccc2)C1,val,8,1,1,519312 +pos,POS-C029267,Cc1nsc(Br)c1C(=O)NC(C)CC(C)O,val,5,1,1,4813 +pos,POS-C029270,Cc1nsc(N(C)C2CN(S(=O)(=O)Cc3ccccc3)C2)n1,val,8,1,1,72281 +pos,POS-C029275,Cc1nsc(N2CCC(COc3ccc(C4CC4)nn3)C2)n1,val,8,1,1,104320 +pos,POS-C029287,Cc1nsc(N2CCOC(C(=O)N3CCSCC3)C2)n1,val,8,1,1,450656 +pos,POS-C029293,Cc1nsc2ncc(C(=O)O)cc12,val,8,1,1,558762 +pos,POS-C029305,Cc1oc(-c2ccc(OC(C)C)cc2)nc1Cn1ccn2nc(-c3ccc4c(c3)OCO4)cc2c1=O,val,3,1,1,391200 +pos,POS-C029308,Cc1oc(-c2ccccc2)nc1C(=O)O,val,8,1,1,21312 +pos,POS-C029316,Cc1oc(-c2ccccc2)nc1Cn1c(=O)n(C2CC2)c(=O)c2cc(F)c(F)cc21,val,5,1,1,328539 +pos,POS-C029318,Cc1oc(-c2ccccc2F)nc1C(=O)O,val,8,1,1,20124 +pos,POS-C029320,Cc1oc(-c2cccs2)nc1CC(=O)N1CCC(O)(C(N)=O)CC1,val,8,1,1,139263 +pos,POS-C029321,Cc1oc(-c2cccs2)nc1CN1CCCC(CCO)C1,val,8,1,1,520561 +pos,POS-C029330,Cc1oc(C(=O)N2CCCCC2CC(=O)O)cc1S(C)(=O)=O,val,5,1,1,74941 +pos,POS-C029333,Cc1oc(C(=O)O)cc1S(=O)(=O)N(C)c1cccc2cccnc12,val,5,1,1,121293 +pos,POS-C029337,Cc1oc(C(C)C)nc1C(=O)O,val,8,1,1,435600 +pos,POS-C029339,Cc1oc(C)c(S(N)(=O)=O)c1C(=O)N(C)Cc1ccccc1-c1ccccc1,val,8,1,1,313233 +pos,POS-C029340,Cc1oc(C)c(S(N)(=O)=O)c1C(=O)NCC(C(=O)N1CCOCC1)c1ccccc1,val,8,1,1,295255 +pos,POS-C029348,Cc1oc2cc3oc(=O)c(CCC(=O)N[C@H](Cc4c[nH]c5ccccc45)C(=O)O)c(C)c3cc2c1C,val,8,1,1,398065 +pos,POS-C029350,Cc1oc2ccccc2c1CNC(=O)N1CCC(CS(N)(=O)=O)CC1,val,5,1,1,190547 +pos,POS-C029360,Cc1occc(=O)c1O[C@@H]1O[C@H](COC(=O)CC(C)(O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]1O,val,8,1,1,232575 +pos,POS-C029363,Cc1occc1-c1nn2c(CSC(C)(C)C)nnc2s1,val,13,1,2,507840 +pos,POS-C029375,Cc1occc1C(=O)NC1CCCCCC1C(=O)O,val,8,1,1,74663 +pos,POS-C029380,Cc1occc1C(=O)NNC(=O)c1ccc(C(C)(C)C)cc1,val,5,1,1,179953 +pos,POS-C029381,Cc1occc1C(=O)NNC(=O)c1ccccc1I,val,5,1,1,37118 +pos,POS-C029390,Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O,val,5,1,1,242547 +pos,POS-C029405,Cc1onc(-c2ccccc2)c1C(=O)Nc1ccncc1,val,8,1,1,119310 +pos,POS-C029406,Cc1onc(-c2ccccc2)c1C(=O)Nc1nc2c(s1)CCCC2,val,8,1,1,207258 +pos,POS-C029415,Cc1onc(-c2ccccc2Cl)c1C(=O)NC1CCCC1,val,5,1,1,129503 +pos,POS-C029427,Cc1oncc1C(=O)NCCn1nc(-c2ccccn2)cc1C1CC1,val,5,1,1,215131 +pos,POS-C029438,Cc1sc(-c2c(C#N)c(N)nc3c2CCCCC3)cc1Br,val,5,1,1,125342 +pos,POS-C029442,Cc1sc(-c2ccco2)nc1C(=O)O,val,8,1,1,444969 +pos,POS-C029449,Cc1sc(-c2noc(C(C)C)n2)cc1S(=O)(=O)N1CCC(C(=O)N2CCOCC2)CC1,val,5,1,1,299539 +pos,POS-C029450,Cc1sc(-c2noc(C3CC3)n2)cc1S(=O)(=O)N1CCC(C(=O)NC2CCC(C)CC2)CC1,val,5,1,1,360202 +pos,POS-C029466,Cc1sc(C)c(C2C=CNC=N2)c1I,val,13,1,2,502732 +pos,POS-C029472,Cc1sc(CCNC(=O)c2ccnn2C)nc1-c1ccccc1,val,8,1,1,172785 +pos,POS-C029473,Cc1sc(CN(C)C)c2c1C(=O)c1ccccc1CS2,val,10,1,2,133009 +pos,POS-C029477,Cc1sc(NC(=O)CN2CCc3ccccc32)c(C#N)c1C,val,8,1,1,168568 +pos,POS-C029481,Cc1sc(NC(=O)Nc2ccc(Cl)cc2)c(C(N)=O)c1C,val,5,1,1,453828 +pos,POS-C029485,Cc1sc(NC(=O)c2ccco2)c(CN2CCN(C)CC2)c1C,val,8,1,1,189893 +pos,POS-C029497,Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)Nc1ccc(OCCOCCOCCOCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)cc1)c1nnc(C)n1-2,val,4,1,1,422837 +pos,POS-C029500,Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)OC(C)(C)C)c1nnc(C)n1-2,val,8,1,1,354401 +pos,POS-C029504,Cc1sc2ccc(Cl)cc2c1S(=O)(=O)N1CCC(N2CCNCC2)C1,val,8,1,1,185938 +pos,POS-C029509,Cc1sc2nc(-c3ccccn3)[nH]c(=O)c2c1-c1ccccc1,val,6,1,1,199321 +pos,POS-C029514,Cc1sc2nc(CNc3ccc(F)cc3)[nH]c(=O)c2c1C,val,5,1,1,87748 +pos,POS-C029517,Cc1sc2nc(CSC(C)C(=O)NCCN3CCCC(C)C3)[nH]c(=O)c2c1C,val,8,1,1,301138 +pos,POS-C029522,Cc1sc2nc(SCC(=O)NCc3ccco3)[nH]c(=O)c2c1C,val,5,1,1,90827 +pos,POS-C029523,Cc1sc2nc(SCCCC(=O)NCCO)[nH]c(=O)c2c1C,val,5,1,1,73798 +pos,POS-C029527,Cc1sc2ncn(/N=C/c3ccccn3)c(=O)c2c1-c1ccccc1,val,8,1,1,477725 +pos,POS-C029530,Cc1sc2ncn(CC(=O)NC3CCCC3)c(=O)c2c1C,val,5,1,1,103025 +pos,POS-C029531,Cc1sc2ncn(CC(=O)c3cccs3)c(=O)c2c1C,val,5,1,1,58068 +pos,POS-C029532,Cc1sc2ncnc(N3CC(Cn4cc(Cl)cn4)C3)c2c1C,val,8,1,1,92345 +pos,POS-C029535,Cc1sc2ncnc(N3CCOCC3)c2c1-c1ccccc1,val,6,1,1,168426 +pos,POS-C029536,Cc1sc2ncnc(NC(C)C(=O)O)c2c1C,val,8,1,1,14453 +pos,POS-C029543,Cc1scc2nc(C(=O)N3CCN(C4CCCCC4)CC3)nc(N(C)C)c12,val,8,1,1,300561 +pos,POS-C029551,Clc1cc(CNCC2CCCO2)ccc1OCc1ccccc1,val,8,1,1,258165 +pos,POS-C029555,Clc1cc(OCc2ccccc2)cnn1,val,5,1,1,20499 +pos,POS-C029561,Clc1ccc(-c2csc(NN=C3CCCC3)n2)cc1,val,5,1,1,453841 +pos,POS-C029571,Clc1ccc(-n2nnc3c(N4CCNCC4)ncnc32)cc1,val,8,1,1,60561 +pos,POS-C029584,Clc1ccc(CCCOCCCN2CCCCC2)cc1,val,24,1,1,471391 +pos,POS-C029585,Clc1ccc(CCNC2CCN(Cc3ccccc3)CC2)c(Cl)c1,val,5,1,1,291534 +pos,POS-C029586,Clc1ccc(CNc2cc(-n3ccnc3)ncn2)c(Cl)c1,val,13,1,2,56058 +pos,POS-C029591,Clc1ccc(COc2ccc(CNc3nn[nH]n3)cc2)cc1,val,5,1,1,87103 +pos,POS-C029595,Clc1ccc(CSC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1,val,10,1,1,201257 +pos,POS-C029598,Clc1ccc(Cc2nc3nc4c(c(N5CCN(c6ccccn6)CC5)n3n2)CCCC4)cc1,val,8,1,1,376972 +pos,POS-C029599,Clc1ccc(Cc2nn3c(-c4ccco4)nnc3s2)cc1,val,8,1,1,80634 +pos,POS-C029602,Clc1ccc(Cl)c(-c2ccc(CNc3nn[nH]n3)o2)c1,val,5,1,1,34940 +pos,POS-C029604,Clc1ccc(Cn2c(CN3CCCC3)nc3ccccc32)cc1,val,16,1,1,251303 +pos,POS-C029607,Clc1ccc(N/N=C(\c2ccccc2)c2ccccn2)nc1,val,8,1,1,157483 +pos,POS-C029614,Clc1ccc(Nc2cccc(-c3cn[nH]c3)c2)cc1,val,5,1,1,83188 +pos,POS-C029615,Clc1ccc(Nc2nc3ccccc3c3nc(C4CCCCC4)[nH]c23)cc1Cl,val,5,1,1,489284 +pos,POS-C029629,Clc1ccc(SCCNc2ccc3nnnn3n2)cc1,val,8,1,1,505270 +pos,POS-C029630,Clc1ccc([C@H](OC2CCNCC2)c2ccccn2)cc1,val,8,1,1,173949 +pos,POS-C029638,Clc1ccc2c(c1)N=C(N1CCNCC1)c1ccccc1N2,val,8,1,1,166337 +pos,POS-C029640,Clc1ccc2c(n1)c(I)nn2C1CCCCO1,val,5,1,1,11213 +pos,POS-C029644,Clc1ccc2nc(N3CCN(C4CCC4)CC3)cnc2c1,val,5,1,1,136862 +pos,POS-C029654,Clc1ccc2oc(N3CC(Cn4cc(Cl)cn4)C3)nc2c1,val,8,1,1,57158 +pos,POS-C029655,Clc1ccc2oc(N3CC(N4CC5CCCC5C4)C3)nc2c1,val,8,1,1,468989 +pos,POS-C029659,Clc1cccc(-c2ccc(CNCc3ccc4c(c3)OCO4)o2)c1,val,5,1,1,241096 +pos,POS-C029663,Clc1cccc(-c2nnnn2Cc2cccnc2)c1Cl,val,5,1,1,54594 +pos,POS-C029664,Clc1cccc(-n2nnnc2NCc2ccccc2Oc2ccccn2)c1Cl,val,5,1,1,239132 +pos,POS-C029666,Clc1cccc(C2(CNC(c3ccccc3)c3ncn[nH]3)CC2)c1,val,8,1,1,248336 +pos,POS-C029669,Clc1cccc(CNCCCOc2ccccn2)c1Cl,val,13,1,1,513245 +pos,POS-C029677,Clc1cccc(Cl)c1CNc1ccc(CNc2ncn[nH]2)cc1,val,5,1,1,122392 +pos,POS-C029680,Clc1cccc(Cl)c1CSc1nnc(-c2cnccn2)s1,val,8,1,1,508616 +pos,POS-C029685,Clc1cccc(N2CCN(c3ncnc4c3CCC4)CC2)c1,val,6,1,1,523855 +pos,POS-C029688,Clc1cccc(Nc2nccc(-c3ccnc(Cl)c3)n2)c1,val,10,1,2,511938 +pos,POS-C029689,Clc1cccc(Nc2ncnc3sc4c(c23)CCCC4)c1,val,5,1,1,120116 +pos,POS-C029701,Clc1ccccc1C1=Nn2c(nnc2-c2ccco2)SC1,val,8,1,1,80626 +pos,POS-C029714,Clc1ccccc1Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1,val,6,1,1,182321 +pos,POS-C029723,Clc1cnc(NCC(c2ccsc2)N2CCOCC2)nc1,val,13,1,2,454457 +pos,POS-C029741,Clc1cnn(C2CC3CCC(C2)N3CCn2cccn2)c1,val,8,1,1,105293 +pos,POS-C029760,Cn1c(-c2nc(-c3ccsc3)no2)cccc1=O,val,8,1,1,35335 +pos,POS-C029761,Cn1c(=N)ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1=O,val,5,1,1,5011 +pos,POS-C029769,Cn1c(=O)[nH]c(=O)c2c1nc(SCCc1ccccc1)n2CC(O)COc1ccccc1,val,8,1,1,353936 +pos,POS-C029773,Cn1c(=O)[nH]c2cc(C(=O)O)ccc21,val,5,1,1,445748 +pos,POS-C029775,Cn1c(=O)[nH]c2ccc(C(=O)NC3CCN(C(=O)C4CCCCC4)C3)cc21,val,8,1,1,296930 +pos,POS-C029782,Cn1c(=O)[nH]cc(C(=O)N2CCCC2C(=O)O)c1=O,val,5,1,1,504467 +pos,POS-C029785,Cn1c(=O)c(-c2nc3ccc(N4CCOCC4)cc3[nH]2)c(Cl)c2cc(Cl)ccc21,val,6,1,1,304741 +pos,POS-C029807,Cn1c(=O)c2c(O)c(-c3ccccc3)c(=O)oc2c2ccccc21,val,5,1,1,239038 +pos,POS-C029816,Cn1c(=O)c2c(nc(NCc3cccnc3)n2Cc2cccc(Br)c2)n(C)c1=O,val,5,1,1,279060 +pos,POS-C029821,Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(-c3ccccc3)nn2)n(C)c1=O,val,5,1,1,244171 +pos,POS-C029834,Cn1c(=O)c2c(ncn2CCn2cccn2)n(C)c1=O,val,8,1,1,27148 +pos,POS-C029835,Cn1c(=O)c2c(ncn2Cc2ccccc2Cl)n(C)c1=O,val,5,1,1,59032 +pos,POS-C029837,Cn1c(=O)c2cc(C(=O)N3CCOC(c4ccccc4F)C3)cnc2n(C)c1=O,val,5,1,1,279845 +pos,POS-C029838,Cn1c(=O)c2cc(C(=O)NC3CCCCCC3)sc2n(C)c1=O,val,5,1,1,145908 +pos,POS-C029852,Cn1c(=O)c2nc(Sc3ccccc3C(=O)O)n(C)c2n(C)c1=O,val,13,1,2,88576 +pos,POS-C029860,Cn1c(=O)cc(N2CCCCC2)n(Cc2ccccc2)c1=O,val,8,1,1,182977 +pos,POS-C029878,Cn1c(=O)n(CCC(C)(C)O)c2cc(Nc3nc(Cl)ncc3Cl)ccc21,val,5,1,1,468365 +pos,POS-C029884,Cn1c(=O)oc2cc(-n3cc(C(=O)O)c(=O)n([C@@H]4CCc5c4cccc5C(F)(F)F)c3=O)ccc21,val,5,1,1,347636 +pos,POS-C029889,Cn1c(C(=O)N2CCC(C(=O)O)C2)cc2cc(C(F)(F)F)ccc21,val,5,1,1,123140 +pos,POS-C029906,Cn1c(C(=O)O)c2n(c1=O)CCCC2,val,5,1,1,441288 +pos,POS-C029908,Cn1c(C(=O)O)cc(=O)c2ccccc21,val,8,1,1,21214 +pos,POS-C029911,Cn1c(C(=O)O)cccc1=O,val,5,1,1,433483 +pos,POS-C029912,Cn1c(C(=O)O)nc2ncccc21,val,5,1,1,438046 +pos,POS-C029918,Cn1c(C(F)(F)F)nn(C2CCN(C(=O)c3ccc(-n4cccc4)cc3)CC2)c1=O,val,7,1,1,281812 +pos,POS-C029922,Cn1c(C(F)(F)F)nn(CCNC(=O)Cc2ccc(F)cc2)c1=O,val,8,1,1,61243 +pos,POS-C029923,Cn1c(C(F)(F)F)nn(CCNC(=O)c2ccccc2Cl)c1=O,val,8,1,1,507033 +pos,POS-C029927,Cn1c(C(O)C2(c3cccnc3)SCCCS2)cc2ccccc21,val,5,1,1,253419 +pos,POS-C029929,Cn1c(C2C(C3CC3)CCN2C(=O)N2CCCC2=O)n[nH]c1=O,val,5,1,1,460121 +pos,POS-C029938,Cn1c(C2CCCN2C(=O)[C@H]2CCCC(=O)N2)nc2ccccc21,val,8,1,1,225258 +pos,POS-C029954,Cn1c(CN2CCCCC2)cc(=O)c(O)c1CN1CCCC1,val,5,1,1,196457 +pos,POS-C029960,Cn1c(CNC(=O)C2CCC2)nc2c1CN(C(=O)Nc1ccc(C(F)(F)F)cc1)CC2,val,8,1,1,317096 +pos,POS-C029961,Cn1c(CNC(=O)C2CCc3sc(C(=O)N4CCCC4)cc3C2)nc2ccccc21,val,8,1,1,356077 +pos,POS-C029974,Cn1c(CSc2nc3ncnc(N)c3[nH]2)nc2ccccc21,val,5,1,1,59854 +pos,POS-C029975,Cn1c(Cc2ccccc2)nc(=O)c2ccccc21,val,6,1,1,120965 +pos,POS-C029977,Cn1c(Cc2ccccn2)nnc1N1CCC2(CCOCC2)C1,val,5,1,1,190882 +pos,POS-C029978,Cn1c(Cn2ccc(C(F)(F)F)c(Oc3cc(Cl)cc(C#N)c3)c2=O)n[nH]c1=O,val,9,1,1,155959 +pos,POS-C029981,Cn1c(N2CC(Cn3cc(Br)cn3)C2)nc2cccnc21,val,8,1,1,62758 +pos,POS-C029989,Cn1c(N2CCC(c3ccc4cccnc4n3)CC2)nc2cccnc21,val,7,1,1,283564 +pos,POS-C029996,Cn1c(N2CCCCS2(=O)=O)nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O,val,5,1,1,175083 +pos,POS-C030002,Cn1c(N2CCN(c3ncc(F)cn3)CC2)nc2ccccc2c1=O,val,8,1,1,167056 +pos,POS-C030013,Cn1c(NCC(C)(F)F)c(C#N)c(=O)n(C)c1=O,val,8,1,1,2473 +pos,POS-C030014,Cn1c(NCCN(CCO)CCCc2ccc([N+](=O)[O-])cc2)cc(=O)n(C)c1=O,val,8,1,1,536561 +pos,POS-C030025,Cn1c(SCC(=O)N2CCCCC2)nnc1-c1ccco1,val,8,1,1,72179 +pos,POS-C030029,Cn1c(SCC(=O)Nc2ccc(Cl)cc2)cc(=O)n(C)c1=O,val,5,1,1,60473 +pos,POS-C030033,Cn1c(SCC(=O)c2ccc(-c3ccccc3)cc2)nnc1-c1ccc2c(c1)OCO2,val,5,1,1,362043 +pos,POS-C030041,Cn1c(SCc2ccc(F)cc2)nnc1-c1c[nH]c2ccccc12,val,8,1,1,201948 +pos,POS-C030042,Cn1c(SCc2cccc(C(F)(F)F)c2)cc(=O)n(C)c1=O,val,8,1,1,59237 +pos,POS-C030057,Cn1c2cc([S+](C)[O-])sc2c2cnn(Cc3cccc(N)c3)c(=O)c21,val,5,1,1,165066 +pos,POS-C030062,Cn1cc(-c2c[nH]c3ncnc(N4CCOCC4)c23)cc1C#N,val,5,1,1,128882 +pos,POS-C030067,Cn1cc(-c2cc(CNC(=O)OCCN3CCOCC3)ccn2)cn1,val,5,1,1,191483 +pos,POS-C030079,Cn1cc(-c2ccc(CCNC(=O)CSC3CCCC3)cc2)cn1,val,8,1,1,267436 +pos,POS-C030082,Cn1cc(-c2ccc(CCNC(=O)c3c(F)cccc3F)cc2)cn1,val,8,1,1,243072 +pos,POS-C030083,Cn1cc(-c2ccc(CCNC(=O)c3cccn(C)c3=O)cc2)cn1,val,8,1,1,253977 +pos,POS-C030101,Cn1cc(-c2ccc3nnc(C(F)(F)c4ccc5ncccc5c4)n3n2)cn1,val,6,1,1,532354 +pos,POS-C030103,Cn1cc(-c2ccc3nnc(Sc4ccc5nn(C)cc5c4)n3n2)cn1,val,8,1,1,160446 +pos,POS-C030108,Cn1cc(-c2ccco2)nc1CCNC(=O)COc1ccc(F)cc1,val,8,1,1,209614 +pos,POS-C030114,Cn1cc(-c2ccn(CC(=O)O)n2)cn1,val,8,1,1,439622 +pos,POS-C030115,Cn1cc(-c2ccncc2)c(-c2ccc(OCc3ccc4ccccc4n3)cc2)n1,val,10,1,1,373679 +pos,POS-C030116,Cn1cc(-c2ccncc2)cc1C(=O)N1CCN(c2ccccc2)CC1,val,7,1,1,313551 +pos,POS-C030121,Cn1cc(-c2cn3nccc3c(-c3cnn(C4(CC#N)CC(C#N)C4)c3)n2)cn1,val,5,1,1,537454 +pos,POS-C030126,Cn1cc(-c2cnc(OC3CCN(C(=O)c4cncc(Br)c4)CC3)nc2)cn1,val,5,1,1,478695 +pos,POS-C030129,Cn1cc(-c2cnc(OC3CCN(C(=O)c4noc5c4CCCC5)CC3)nc2)cn1,val,8,1,1,318922 +pos,POS-C030132,Cn1cc(-c2cnc(OC3CCN(CCn4nccn4)CC3)nc2)cn1,val,8,1,1,189235 +pos,POS-C030136,Cn1cc(-c2cnc3cnn(S(=O)(=O)c4cnc5ccc(-c6cnn(C)c6)cn45)c3c2)cn1,val,5,1,1,304488 +pos,POS-C030137,Cn1cc(-c2cncc(C(=O)NC3CCC(O)CC3)c2)cn1,val,5,1,1,519249 +pos,POS-C030139,Cn1cc(-c2cncc(CNC(=O)Cc3ccsc3)c2)cn1,val,8,1,1,128816 +pos,POS-C030141,Cn1cc(-c2cnn3c(N)c(Br)c([C@@H]4CCCNC4)nc23)cn1,val,24,1,1,98106 +pos,POS-C030161,Cn1cc(-c2nn(C)cc2C(=O)O)cn1,val,8,1,1,439635 +pos,POS-C030169,Cn1cc(/C=C2\C(=O)Nc3cccnc32)c2ccccc21,val,8,1,1,157947 +pos,POS-C030178,Cn1cc(Br)c(CNC(=O)N[C@H]2CCCOC2)n1,val,5,1,1,17768 +pos,POS-C030185,Cn1cc(C(=O)N2CC(n3ccnn3)C2)c(-c2cccs2)cc1=O,val,10,1,1,124716 +pos,POS-C030213,Cn1cc(C(=O)NCCc2ccn(-c3ccccc3)n2)c(C(F)(F)F)n1,val,8,1,1,163970 +pos,POS-C030221,Cn1cc(C(=O)Nc2ccc(N3CCOCC3)cn2)c(C2CCCCC2)n1,val,8,1,1,298219 +pos,POS-C030225,Cn1cc(C(=O)Nc2ccncc2)c(-c2ccccc2Cl)n1,val,8,1,1,118726 +pos,POS-C030241,Cn1cc(C(=O)O)c(C2CCC2)n1,val,8,1,1,441005 +pos,POS-C030245,Cn1cc(C(=O)O)c(C2CCOCC2)n1,val,8,1,1,4460 +pos,POS-C030255,Cn1cc(C(F)F)c(CNS(=O)(=O)CCc2ccc(F)cc2)n1,val,5,1,1,65787 +pos,POS-C030260,Cn1cc(C2=C(c3cccc(N)c3)C(=O)NC2=O)c2ccccc21,val,5,1,1,240207 +pos,POS-C030262,Cn1cc(C2=C(c3cn(CCCSC(=N)N)c4ccccc34)C(=O)NC2=O)c2ccccc21,val,5,1,1,375178 +pos,POS-C030267,Cn1cc(C2CCC(=O)N2Cc2ccccc2)c2ccccc21,val,5,1,1,282152 +pos,POS-C030271,Cn1cc(C2CCCN(S(=O)(=O)c3cccc4ccccc34)C2)cn1,val,8,1,1,256199 +pos,POS-C030276,Cn1cc(C2CN(C(=O)OCCN3CCOCC3)Cc3ccccc32)cn1,val,8,1,1,296956 +pos,POS-C030278,Cn1cc(C2CS(=O)(=O)CCCN2C(=O)CCc2ccccc2F)cn1,val,5,1,1,224035 +pos,POS-C030290,Cn1cc(CC(=O)NCc2nccnc2-c2ccco2)c2ccccc21,val,8,1,1,278236 +pos,POS-C030294,Cn1cc(CC2CCN(C(=O)c3cc(=O)[nH]c(C4CC4)n3)C2)cn1,val,5,1,1,184596 +pos,POS-C030299,Cn1cc(CCCNC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)cn1,val,8,1,1,231896 +pos,POS-C030300,Cn1cc(CCNC(=O)CCc2c(-c3ccccc3)[nH]c3ccc(F)cc23)cn1,val,8,1,1,352133 +pos,POS-C030331,Cn1cc(I)c(C(=O)N2CCCCCC2)n1,val,8,1,1,17268 +pos,POS-C030351,Cn1cc(NC(=O)N2CCN(C(=O)Cc3ccccc3)CC2)c(-c2ccco2)n1,val,5,1,1,487578 +pos,POS-C030354,Cn1cc(NC(=O)NCCCN2CCOCC2)c2ccccc21,val,5,1,1,471025 +pos,POS-C030364,Cn1cc(Nc2nccc(N3CC4CCC(C3)N4C(=O)[C@@H]3CC3(F)F)n2)cn1,val,7,1,1,220321 +pos,POS-C030367,Cn1cc(OCc2ccc(F)cc2)c(=O)cc1C(=O)Nc1nc2ccccc2s1,val,5,1,1,303564 +pos,POS-C030376,Cn1cc(S(=O)(=O)N2CCCCC2)cc1C(=O)Nc1ccccc1,val,5,1,1,183844 +pos,POS-C030379,Cn1cc(S(=O)(=O)N2CCCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)cn1,val,5,1,1,299357 +pos,POS-C030384,Cn1cc(S(=O)(=O)NC(=O)CCCC2CCCC2)c2ccccc21,val,5,1,1,230891 +pos,POS-C030388,Cn1cc(S(=O)(=O)Nc2ccc(N3CCCCC3=O)cc2)cn1,val,8,1,1,100967 +pos,POS-C030396,Cn1cc([C@@H]2CN(CCC(C)(C)C3CC3)C[C@H]2N)cn1,val,8,1,1,154984 +pos,POS-C030400,Cn1cc([C@H]2CCO[C@H]2C(=O)NOCc2ccccc2)cn1,val,8,1,1,138439 +pos,POS-C030416,Cn1ccc(-c2noc(C(c3ccccc3)C3CC3)n2)cc1=O,val,8,1,1,206805 +pos,POS-C030431,Cn1ccc(C(=O)Nc2nc3c(s2)COc2ccccc2-3)n1,val,5,1,1,84311 +pos,POS-C030439,Cn1ccc(CN2CCC(c3ccc4cccnc4n3)CC2)cc1=O,val,9,1,1,539509 +pos,POS-C030464,Cn1ccc2c(N3CCCC(NS(=O)(=O)C4CC4)C3)ncnc21,val,8,1,1,460086 +pos,POS-C030470,Cn1ccc2c(OCC(=O)Nc3ccc(C(F)(F)F)nc3)cccc21,val,8,1,1,159242 +pos,POS-C030494,Cn1cccc(C(=O)NCc2cc(-c3ccoc3)cs2)c1=O,val,5,1,1,121161 +pos,POS-C030496,Cn1cccc1-c1cc(C(=O)O)[nH]n1,val,8,1,1,446290 +pos,POS-C030503,Cn1cccc1C(=O)N1CCC(C(=O)N2CCCCC2)CC1,val,8,1,1,194197 +pos,POS-C030509,Cn1cccc1C(CNC(=O)c1ccc(F)cc1Cl)N1CCCC1,val,5,1,1,220039 +pos,POS-C030543,Cn1ccnc1COCC(=O)NC12CCCC1NCC2,val,5,1,1,78046 +pos,POS-C030546,Cn1ccnc1N1CCN(C(=O)c2ccc3nsnc3c2)CC1,val,8,1,1,94611 +pos,POS-C030550,Cn1ccnc1S(=O)(=O)C1CCN(C(=O)NCc2cccs2)CC1,val,5,1,1,106789 +pos,POS-C030551,Cn1ccnc1S(=O)(=O)C1CCN(C(=O)c2ccsc2)CC1,val,8,1,1,510311 +pos,POS-C030552,Cn1ccnc1S(=O)(=O)C1CN(C(=O)Cc2ccsc2)C1,val,5,1,1,507562 +pos,POS-C030553,Cn1ccnc1S(=O)(=O)N1CC2CN(c3nccs3)CC2C1,val,8,1,1,508102 +pos,POS-C030559,Cn1ccnc1SCC(=O)Nc1cccc2nsnc12,val,8,1,1,22888 +pos,POS-C030567,Cn1cnc(-c2cc3nccc(Oc4ccc(NC(=S)NC(=O)Cc5ccccc5)cc4F)c3s2)c1,val,5,1,1,550855 +pos,POS-C030569,Cn1cnc(-c2cccc(NC(=O)C3CCCN(CC(F)(F)F)C3)c2)n1,val,8,1,1,179042 +pos,POS-C030572,Cn1cnc(C(=O)N2CC3CN(c4nccs4)CC3C2)c1,val,8,1,1,454625 +pos,POS-C030582,Cn1cnc(CNC(=O)CC(c2ccc(Cl)cc2)n2cccc2)n1,val,5,1,1,170387 +pos,POS-C030588,Cn1cnc(N2CCC(COc3cnccn3)CC2)cc1=O,val,5,1,1,103921 +pos,POS-C030593,Cn1cnc(S(=O)(=O)N2CCC(C(=O)N3CCN(c4ccc(F)cc4)CC3)CC2)c1,val,8,1,1,296394 +pos,POS-C030596,Cn1cnc(S(=O)(=O)N2CCCC(Oc3ccncc3)C2)c1,val,5,1,1,72410 +pos,POS-C030597,Cn1cnc(S(=O)(=O)N2CCCN(C(=O)C3CCCC3)CC2)c1,val,5,1,1,113941 +pos,POS-C030606,Cn1cnc(S(=O)(=O)NCc2nn(C3CCCC3)c3c2CCCC3)c1,val,8,1,1,471247 +pos,POS-C030610,Cn1cnc2c(C(=O)N3CCOCC4(CCOCC4)C3)ccnc21,val,8,1,1,188440 +pos,POS-C030624,Cn1cnc2c(N3CCN(c4cc(C(F)(F)F)nc(C5CC5)n4)CC3)ncnc21,val,5,1,1,473556 +pos,POS-C030628,Cn1cnc2c(N3CCN(c4nc(C5CC5)ns4)CC3)ncnc21,val,5,1,1,101607 +pos,POS-C030629,Cn1cnc2c(N3CCN(c4ncnc5cc[nH]c45)CC3)ncnc21,val,8,1,1,132434 +pos,POS-C030633,Cn1cnc2c(NCC(c3ccsc3)c3ccco3)ncnc21,val,8,1,1,462034 +pos,POS-C030634,Cn1cnc2c(NCC3(O)CCOc4ccccc43)ncnc21,val,5,1,1,131852 +pos,POS-C030635,Cn1cnc2c(NCC3(c4ccsc4)CCCC3)ncnc21,val,8,1,1,140520 +pos,POS-C030638,Cn1cnc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1=O,val,5,1,1,448124 +pos,POS-C030639,Cn1cnc2c1CCNC21CCOCC1,val,8,1,1,17902 +pos,POS-C030641,Cn1cnc2c1c(=O)n(CC(=O)N1CCCCC1Cc1ccccc1)c(=O)n2C,val,5,1,1,320612 +pos,POS-C030649,Cn1cnc2cc(C(=O)O)cnc21,val,8,1,1,438038 +pos,POS-C030651,Cn1cnc2cc(CNC(=O)c3ccc4cc[nH]c4c3)ccc21,val,8,1,1,528062 +pos,POS-C030654,Cn1cnc2cccc(C(=O)O)c21,val,7,1,1,445485 +pos,POS-C030662,Cn1cncc1-c1cc(F)ccc1C(=O)O,val,7,1,1,505077 +pos,POS-C030667,Cn1cncc1C1CCN(C(=O)c2ccc(-n3cccc3)cc2)CC1,val,8,1,1,539448 +pos,POS-C030672,Cn1cncc1CN(CCN(CC1CCCCC1)S(=O)(=O)c1ccccn1)c1ccc(C#N)cc1F,val,16,1,1,387845 +pos,POS-C030680,Cn1cncc1[C@@H]1CN(CC(=O)N2CCCCCC2)C[C@H]1N,val,5,1,1,154632 +pos,POS-C030690,Cn1cnnc1-c1ccc(NS(=O)(=O)c2ccc(N3CCCC3=O)cc2)cc1,val,8,1,1,250377 +pos,POS-C030691,Cn1cnnc1-c1cccc(NC(=O)C2CC3CCCCC3N2C(=O)c2ccccc2)c1,val,8,1,1,378352 +pos,POS-C030701,Cn1cnnc1S(=O)(=O)C1CN(C(=O)Cc2ccc(F)cc2)C1,val,5,1,1,509777 +pos,POS-C030703,Cn1cnnc1SCC(=O)n1c2c(c3ccccc31)CCCC2,val,13,1,2,172811 +pos,POS-C030708,Cn1nc(-c2ccc(F)cc2)cc1C(=O)NCC(O)c1ccc(-c2cccs2)s1,val,8,1,1,305233 +pos,POS-C030710,Cn1nc(-c2ccc(F)cc2)cc1C(=O)NCCc1ccoc1,val,8,1,1,164159 +pos,POS-C030714,Cn1nc(-c2ccc(NC(=O)Cc3ccc(Br)cc3)cc2)ccc1=O,val,6,1,1,240783 +pos,POS-C030719,Cn1nc(-c2ccccc2)c2c(NC(=O)c3cncc(O)c3)[nH]nc21,val,5,1,1,160364 +pos,POS-C030723,Cn1nc(-c2ccccc2)cc1C(=O)N1CCCC(Cc2nc(-c3ccsc3)no2)C1,val,8,1,1,492142 +pos,POS-C030725,Cn1nc(-c2ccccc2)cc1C(=O)O,val,8,1,1,503632 +pos,POS-C030735,Cn1nc(-c2cccnc2)cc1CNC(=O)CN1C(=O)CCC1=O,val,8,1,1,132045 +pos,POS-C030739,Cn1nc(-c2ccco2)cc1NC(=O)N1CCOC2(CCCOC2)C1,val,8,1,1,525970 +pos,POS-C030754,Cn1nc(C(=O)N(Cc2ccccc2)Cc2ccc(C(=O)O)cc2)c2c1-c1cc(Cl)ccc1OC2,val,7,1,1,390814 +pos,POS-C030759,Cn1nc(C(=O)N2CCC(C(=O)O)C2)c2ccccc21,val,5,1,1,454183 +pos,POS-C030766,Cn1nc(C(=O)N2CCN(C(=O)c3ccco3)CC2)ccc1=O,val,8,1,1,457759 +pos,POS-C030774,Cn1nc(C(=O)NCC2(N3CCOCC3)CCCCC2)cc1OC(F)F,val,8,1,1,526661 +pos,POS-C030777,Cn1nc(C(=O)Nc2nc3ccccc3nc2N2CCCC2)cc1C1CC1,val,8,1,1,288051 +pos,POS-C030784,Cn1nc(C(=O)O)cc1C1CCCO1,val,8,1,1,441309 +pos,POS-C030794,Cn1nc(C(F)(F)F)cc1CNC1CCNC12CCC2,val,8,1,1,49935 +pos,POS-C030808,Cn1nc(C2CCN(CC(=O)NCc3ccc4c(c3)OCO4)CC2)n(C2CC2)c1=O,val,8,1,1,323438 +pos,POS-C030810,Cn1nc(C2CCN(Cc3cccc(C(F)(F)F)c3)CC2)n(-c2ccccc2)c1=O,val,8,1,1,335620 +pos,POS-C030817,Cn1nc(CN(C(=O)Cc2cccs2)C2CCCC2)c2c1CCC2,val,8,1,1,267423 +pos,POS-C030822,Cn1nc(CN(Cc2ccco2)C(=O)CSc2ccc(F)cc2)c2c1CCC2,val,8,1,1,312698 +pos,POS-C030824,Cn1nc(CNC(=O)C(C)(C)Oc2ccc(Cl)cc2)cc1-c1ccco1,val,8,1,1,479367 +pos,POS-C030826,Cn1nc(CNC(=O)C2(c3cccs3)CCCC2)cc1C1CC1,val,8,1,1,228834 +pos,POS-C030849,Cn1nc([C@@H]2C[C@H]2C(=O)O)c2ccccc21,val,9,1,1,24188 +pos,POS-C030850,Cn1nc2c(c1-c1nnc3sc(-c4ccccc4F)nn13)CCCC2,val,5,1,1,162094 +pos,POS-C030863,Cn1nc2c(c1CNC(=O)c1noc3c1CCCC3)CCC2,val,8,1,1,519622 +pos,POS-C030871,Cn1nc2c(cc1=O)CC(NC(=O)CCc1cccc(Cl)c1)CC2,val,8,1,1,216144 +pos,POS-C030883,Cn1ncc(C(=O)N2CCCC(c3ccnc(N)n3)C2)c1C1CC1,val,8,1,1,188942 +pos,POS-C030888,Cn1ncc(C(=O)O)c1-c1ccccc1,val,9,1,1,503737 +pos,POS-C030909,Cn1ncc(I)c1C(=O)Nc1nccs1,val,8,1,1,437947 +pos,POS-C030911,Cn1ncc(NC(=O)COc2ccc(F)cc2)c(N2CCOCC2)c1=O,val,5,1,1,175052 +pos,POS-C030916,Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CC[C@@H](N)[C@H](F)CC1,val,8,1,1,286428 +pos,POS-C030926,Cn1ncc2c(N3CC(C)(C)OC4(CCOC4)C3)ncnc21,val,7,1,1,109076 +pos,POS-C030931,Cn1ncc2c(N3CCC(NS(=O)(=O)C4CC4)CC3)ncnc21,val,8,1,1,76204 +pos,POS-C030943,Cn1ncc2c(NCc3cc(-c4ccoc4)cs3)ncnc21,val,8,1,1,86329 +pos,POS-C030945,Cn1ncc2c(NCc3ccccc3)nc(N3CCN(CCO)CC3)nc21,val,8,1,1,267862 +pos,POS-C030949,Cn1ncc2c(Nc3ccccc3)nc(N3CCN(CCO)CC3)nc21,val,8,1,1,475945 +pos,POS-C030953,Cn1ncc2c1-c1c(Oc3ccc(OCc4ccc5ccccc5n4)cc3)sc(C(N)=O)c1CC2,val,8,1,1,390871 +pos,POS-C030956,Cn1ncc2c1CCCN(C(=O)NCc1ccc(F)cc1)C2,val,8,1,1,137450 +pos,POS-C030957,Cn1ncc2c1CCCN(C(=O)c1ccc(Cl)cc1O)C2,val,5,1,1,92045 +pos,POS-C030965,Cn1ncc2ccc(F)c(C(=O)O)c21,val,8,1,1,502588 +pos,POS-C030966,Cn1ncc2nc(C(F)F)c(C(=O)O)cc21,val,8,1,1,444538 +pos,POS-C030970,Cn1nccc1-c1ccc(CCNC(=O)N2CCNC2=O)cc1,val,8,1,1,140091 +pos,POS-C030978,Cn1nccc1-c1ccc(CNC(=O)COCc2ccccc2)o1,val,5,1,1,213853 +pos,POS-C030980,Cn1nccc1-c1ccc(CNC(=O)Cc2c(F)cccc2Cl)o1,val,5,1,1,161055 +pos,POS-C030981,Cn1nccc1-c1ccc(CNC(=O)Cn2ccc3ccccc32)cn1,val,8,1,1,280597 +pos,POS-C030983,Cn1nccc1-c1ccc(CNC(=O)NCc2cccs2)o1,val,8,1,1,94199 +pos,POS-C030984,Cn1nccc1-c1ccc(CNC(=O)c2ccc(Cl)s2)o1,val,13,1,1,57238 +pos,POS-C030986,Cn1nccc1-c1ccc(CNC(=O)c2ccccc2C(F)(F)F)o1,val,8,1,1,159271 +pos,POS-C030987,Cn1nccc1-c1ccc(CNS(=O)(=O)CCC(F)(F)F)o1,val,8,1,1,26431 +pos,POS-C031009,Cn1nccc1C(=O)Nc1ccc(-c2nc3ccccc3s2)cc1,val,8,1,1,200898 +pos,POS-C031029,Cn1nccc1CNC(=O)C1CCCCN1C(=O)c1ccco1,val,5,1,1,143608 +pos,POS-C031032,Cn1nccc1NC(=O)NC(C)(CO)C1CCCCC1,val,8,1,1,79319 +pos,POS-C031034,Cn1nccc1Nc1nccc(-c2ccn([C@H](CO)c3ccc(Cl)c(F)c3)c(=O)c2)n1,val,13,1,1,304860 +pos,POS-C031053,Cn1nnc(-c2ccc(-c3ccc(N4C[C@H](CO)OC4=O)cc3F)cn2)n1,val,13,1,1,162076 +pos,POS-C031060,Cn1nnc(NC(=S)NC(=O)c2cccc3ccccc23)n1,val,5,1,1,58359 +pos,POS-C031061,Cn1nnc2c(=O)n(CC(=O)c3ccc(Cl)cc3)cnc21,val,5,1,1,35925 +pos,POS-C031068,Cn1nnc2c(N3CCN(C(=O)c4cccs4)CC3)ncnc21,val,8,1,1,64722 +pos,POS-C031074,Cn1nnc2c1CC(C(=O)O)CC2,val,7,1,1,435344 +pos,POS-C031083,Cn1nnc2ccc(C(=O)O)cc21,val,5,1,1,438113 +pos,POS-C031099,Cn1nnnc1-c1cccc(NC(=O)CNC(=O)CN)c1,val,5,1,1,28076 +pos,POS-C031106,Cn1nnnc1SCC(=O)Nc1nc(-c2cccs2)cs1,val,8,1,1,10925 +pos,POS-C031115,Cn1nnnc1SCCNCc1ccc(-c2ccccc2F)o1,val,5,1,1,93124 +pos,POS-C031127,FC(F)(F)C1CCN(c2nc3ccc(Cl)cc3o2)CC1,val,7,1,1,37818 +pos,POS-C031128,FC(F)(F)C1CCN(c2ncc(Br)cn2)CC1,val,5,1,1,1063 +pos,POS-C031132,FC(F)(F)COc1cnnc(Cl)c1,val,7,1,1,429413 +pos,POS-C031136,FC(F)(F)Cn1ccc(Cc2nc(-c3ncn[nH]3)no2)n1,val,13,1,1,7846 +pos,POS-C031137,FC(F)(F)Oc1ccc(-c2ccc3nnc(C(F)(F)F)n3c2)cc1,val,7,1,1,80135 +pos,POS-C031142,FC(F)(F)Oc1ccc(OC2CCNCC2)cc1,val,8,1,1,26507 +pos,POS-C031155,FC(F)(F)c1cc(N2CCN(Cc3cn4ccccc4n3)CC2)ncn1,val,8,1,1,166671 +pos,POS-C031167,FC(F)(F)c1ccc(C2=N[C@@H](Cc3ccccc3)CO2)nc1,val,8,1,1,118979 +pos,POS-C031175,FC(F)(F)c1ccc(N2CCN(Cc3nnco3)CC2)nc1,val,8,1,1,41575 +pos,POS-C031194,FC(F)(F)c1cccc(OC2CN(CCn3ccnn3)C2)n1,val,9,1,1,41599 +pos,POS-C031205,FC(F)(F)c1cccnc1NC1CCN(C2CCOCC2)C1,val,8,1,1,105490 +pos,POS-C031214,FC(F)(F)c1ccnc(NCc2cccnc2)c1,val,16,1,2,21741 +pos,POS-C031217,FC(F)(F)c1ccnc(OC2CCN(Cc3ccccn3)CC2)n1,val,8,1,1,130400 +pos,POS-C031219,FC(F)(F)c1nc(CNc2ncnc3nc[nH]c23)c2n1CCCC2,val,8,1,1,61149 +pos,POS-C031221,FC(F)(F)c1nc(N2CCN(Cc3ccccc3)CC2)nc2c1CCCCC2,val,5,1,1,487918 +pos,POS-C031233,FC(F)(F)c1nnc2ccc(N3CC(Cn4ccnc4)C3)nn12,val,8,1,1,38193 +pos,POS-C031239,FC(F)(F)c1nnc2sc(Cc3ccccc3Cl)nn12,val,5,1,1,19433 +pos,POS-C031244,FC(F)Oc1ccc(CN2CC(Oc3ccncc3)C2)cc1,val,8,1,1,126042 +pos,POS-C031255,FC1(F)CN(Cc2ccccc2)Cc2c(Cl)nc(Cl)nc21,val,5,1,1,56001 +pos,POS-C031258,FCCCNCc1cn(-c2ccccc2Br)nn1,val,5,1,1,26089 +pos,POS-C031265,Fc1cc(-c2cccc3ncc(-c4cnn(C5CCNCC5)c4)nc23)cc(F)c1CN1CCOCC1,val,5,1,1,392189 +pos,POS-C031276,Fc1ccc(-c2c3cccc(C(F)(F)F)c3nn2Cc2ccc(F)cc2Cl)cc1,val,7,1,1,302456 +pos,POS-C031278,Fc1ccc(-c2ccc3c(c2)[nH]c2ccncc23)cn1,val,13,1,1,115962 +pos,POS-C031311,Fc1ccc(CNc2ncnc3ccc(F)cc23)cc1,val,8,1,1,82485 +pos,POS-C031317,Fc1ccc(COc2ccccc2CNCc2ccco2)cc1,val,8,1,1,245863 +pos,POS-C031319,Fc1ccc(Cc2nc3n(n2)N=C(c2ccccc2)CS3)cc1,val,8,1,1,157926 +pos,POS-C031324,Fc1ccc(Cn2nnc3c(N4CCOCC4)ncnc32)cc1,val,8,1,1,90261 +pos,POS-C031334,Fc1ccc(NC(=S)NCCCn2ccnc2)c(F)c1,val,8,1,1,41492 +pos,POS-C031345,Fc1ccc(OCC2CCN(Cc3ccnc4ccccc34)C2)nc1,val,8,1,1,281863 +pos,POS-C031349,Fc1ccc(OCC2CCN(c3ncnc4nc[nH]c34)C2)nc1,val,8,1,1,90247 +pos,POS-C031354,Fc1ccc(OCc2nc3ccccc3n2Cc2ccccc2)cc1,val,8,1,1,485649 +pos,POS-C031355,Fc1ccc(OCc2nnc3sc(-c4cccnc4)nn23)cc1,val,5,1,1,81184 +pos,POS-C031356,Fc1ccc(OCc2nnc3sc(Cc4ccc5c(c4)OCCO5)nn23)cc1,val,5,1,1,240123 +pos,POS-C031361,Fc1ccc2[nH]cc(-c3nnnn3-c3ccc(Cl)cc3)c2c1,val,5,1,1,115564 +pos,POS-C031364,Fc1ccc2c(c1)Sc1ccc(Cl)cc1CC2N1CCN(CCC2OCCCO2)CC1,val,8,1,1,368480 +pos,POS-C031365,Fc1ccc2nc(N3CCN(c4cnsn4)CC3)sc2c1,val,5,1,1,38349 +pos,POS-C031366,Fc1ccc2ncnc(N3CC(N4CC5CCCC5C4)C3)c2c1,val,5,1,1,530277 +pos,POS-C031372,Fc1cccc(-n2cnc3c(NCc4nc5c(F)c(F)ccc5[nH]4)nc(N4CCOCC4)nc32)c1,val,8,1,1,348477 +pos,POS-C031376,Fc1cccc(Cl)c1CSc1nnc(-c2ccccc2)o1,val,8,1,1,455797 +pos,POS-C031390,Fc1ccccc1-c1nn2c(-c3ccccc3Br)nnc2s1,val,5,1,1,515451 +pos,POS-C031398,Fc1ccccc1COc1ccc(Br)cc1CNCCCN1CCOCC1,val,8,1,1,321215 +pos,POS-C031401,Fc1ccccc1COc1cccc(CNCc2ccco2)c1,val,8,1,1,245847 +pos,POS-C031403,Fc1ccccc1COc1ccccc1CNCc1cccnc1,val,8,1,1,279754 +pos,POS-C031413,Fc1cccnc1OC1CCN(Cc2cnn(CC(F)F)c2)CC1,val,8,1,1,137352 +pos,POS-C031422,Fc1cnc(NC[C@H]2CC[C@@H](c3nc(C4CC4)n[nH]3)O2)nc1,val,8,1,1,68595 +pos,POS-C031427,Fc1cnc(OCC23CCCC2CN(c2ccc(C(F)(F)F)nn2)C3)nc1,val,5,1,1,166686 +pos,POS-C031435,Ic1ccc(CN2CCOCC2)cc1,val,8,1,1,15640 +pos,POS-C031439,Ic1cccc2c1CCN(C1CCCNC1)C2,val,16,1,1,73329 +pos,POS-C031442,N#C/C(=C(/N)Sc1ccc(N)cc1)c1ccccc1C(F)(F)F,val,8,1,1,117329 +pos,POS-C031465,N#CCC(=O)c1nn(-c2ccccc2)c2c1CCc1ccccc1-2,val,5,1,1,274727 +pos,POS-C031472,N#CCCN(Cc1ccccc1)C(=O)Nc1ccc(Cl)cc1,val,5,1,1,163349 +pos,POS-C031478,N#CCSc1nc(NCC2CCCO2)c2ccccc2n1,val,8,1,1,457903 +pos,POS-C031486,N#CC[C@H]1CN(Cc2ccccc2)CCN1Cc1ccccc1,val,8,1,1,289209 +pos,POS-C031494,N#C[C@@H]1CCCN1C(=O)CNC12CC3CC(CC(O)(C3)C1)C2,val,8,1,1,194284 +pos,POS-C031495,N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C12CC3CC(CC(O)(C3)C1)C2,val,13,1,1,232959 +pos,POS-C031504,N#Cc1c(-c2cccs2)[nH]c(SCc2cccc(CC(=O)O)c2)nc1=O,val,5,1,1,199266 +pos,POS-C031510,N#Cc1c(C2CCNCC2)cc(-c2c(O)cccc2OCC2CC2)nc1N,val,8,1,1,318252 +pos,POS-C031515,N#Cc1c(N)nc2sc(C(=O)Nc3ccc(Cl)cc3)c(N)c2c1-c1cccs1,val,5,1,1,238675 +pos,POS-C031516,N#Cc1c(N2CCCC2)cc(-c2ccc(Cl)cc2)oc1=O,val,5,1,1,118495 +pos,POS-C031529,N#Cc1c(NCc2ccccc2)sc(C(=O)c2ccc(Cl)s2)c1N,val,5,1,1,521534 +pos,POS-C031550,N#Cc1cc(N2CC(Oc3ccncc3)C2)nc2ccccc12,val,8,1,1,200534 +pos,POS-C031551,N#Cc1cc(N2CCC(C(=O)N3N=CC[C@H]3c3cc(F)cc(F)c3)CC2)ncn1,val,8,1,1,277366 +pos,POS-C031553,N#Cc1cc(NC(=O)N2CCC(CN3CCCC3)C2)ccc1F,val,5,1,1,182694 +pos,POS-C031559,N#Cc1cc2c(nc1SCC(=O)Nc1nc(-c3ccccc3)cs1)CCCC2=O,val,5,1,1,303782 +pos,POS-C031564,N#Cc1cc2ccccc2nc1N1CCN(c2ccncn2)CC1,val,8,1,1,528148 +pos,POS-C031565,N#Cc1cc2ccccc2nc1N1CCOC(C(=O)NC2CC2)C1,val,8,1,1,473275 +pos,POS-C031574,N#Cc1ccc(C(=O)NCC2CCN(c3ncccn3)CC2)cc1,val,8,1,1,214810 +pos,POS-C031575,N#Cc1ccc(C(=O)NCCN2CCN(c3nc4ccc(F)cc4s3)CC2)cc1,val,5,1,1,308355 +pos,POS-C031578,N#Cc1ccc(C(c2ccc(C#N)cc2)n2cncn2)cc1,val,3,1,1,156229 +pos,POS-C031588,N#Cc1ccc(CN2CCN(Cc3ccccc3)C(=O)C2)c(F)c1,val,8,1,1,245580 +pos,POS-C031607,N#Cc1ccc(N2CCC(CCN)CC2)cn1,val,8,1,1,508276 +pos,POS-C031609,N#Cc1ccc(N2CCCC(c3nc4ccccc4o3)C2)nc1,val,8,1,1,528105 +pos,POS-C031616,N#Cc1ccc(NC(=O)N2CCC3(CCNCC3)CC2)cc1,val,5,1,1,187427 +pos,POS-C031618,N#Cc1ccc(NCc2cc(F)cc(C(F)(F)F)c2)cn1,val,8,1,1,80707 +pos,POS-C031628,N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5oc(C(N)=O)cc5c4)CC3)c2c1,val,29,1,2,385897 +pos,POS-C031643,N#Cc1cccc(C(=O)N2CCCC(Oc3ncc(F)cn3)C2)c1,val,5,1,1,522287 +pos,POS-C031645,N#Cc1cccc(C(=O)NCc2ccc(-c3ccoc3)nc2)c1,val,8,1,1,199208 +pos,POS-C031648,N#Cc1cccc(C(=O)OCC(=O)NCCc2ccccc2)c1,val,5,1,1,204189 +pos,POS-C031649,N#Cc1cccc(CN2C(=O)CCC2C(=O)O)c1,val,5,1,1,507128 +pos,POS-C031661,N#Cc1cccc(N2CCN(c3ncnc(C4CC4)c3F)CC2)n1,val,8,1,1,167019 +pos,POS-C031664,N#Cc1cccc(NC(=O)OCCSc2ncccn2)c1,val,5,1,1,509167 +pos,POS-C031666,N#Cc1ccccc1-c1ccccc1C(=O)NCC(=O)N1CCc2ccccc21,val,5,1,1,361991 +pos,POS-C031669,N#Cc1ccccc1CSc1nnc2ccc3ccccc3n12,val,5,1,1,198527 +pos,POS-C031692,N#Cc1ccnc(N2CCN(c3cc(C4CC4)ncn3)CC2)c1,val,8,1,1,173101 +pos,POS-C031697,N#Cc1ccnc(OCC2CCCN(CC3CCCO3)C2)c1,val,8,1,1,470466 +pos,POS-C031700,N#Cc1ccnc(OCC2CCN(CC3COCCO3)CC2)c1,val,8,1,1,190258 +pos,POS-C031709,N#Cc1cnc(N(Cc2ccccc2)Cc2ccccc2)nc1N,val,8,1,1,478279 +pos,POS-C031714,N#Cc1cnc(N2CCCN(S(=O)(=O)C3CC3)CC2)c(Cl)c1,val,5,1,1,68081 +pos,POS-C031718,N#Cc1cnc(N2CCN(c3ncc(F)cn3)CC2)c(Cl)c1,val,5,1,1,57199 +pos,POS-C031719,N#Cc1cnc(N2CCOC(C(=O)NC3CC3)C2)c(Cl)c1,val,5,1,1,63166 +pos,POS-C031725,N#Cc1cnc2ccccc2c1N1CCN(C(=O)C2CC2)CC1,val,8,1,1,211345 +pos,POS-C031726,N#Cc1cnc2cnc(NCc3cccnc3)cc2c1Nc1ccc(F)c(Cl)c1,val,5,1,1,485300 +pos,POS-C031729,N#Cc1cnn(-c2ccccc2)c1NC(=O)CN1CCOCC1,val,8,1,1,131909 +pos,POS-C031738,N#Cc1nc(CNC(=O)c2ccccc2C(=O)NCc2ccccc2)oc1NCc1ccccc1,val,5,1,1,391023 +pos,POS-C031743,N#Cc1nc(Cc2ccccc2)oc1NCc1ccccc1Cl,val,5,1,1,199821 +pos,POS-C031745,N#Cc1nccc(Oc2cccc(-c3ccc(CN)cc3)c2)n1,val,10,1,1,200488 +pos,POS-C031775,N=C(N=C(N)N)N1CCOCC1,val,13,1,1,429009 +pos,POS-C031785,N=c1nc(N2CCCCC2)cc(N)n1O,val,16,1,1,442775 +pos,POS-C031791,NC(=O)/C=C/c1ccccc1,val,5,1,1,446456 +pos,POS-C031803,NC(=O)C1(N2CCCCC2)CCN(C(=O)C2CCCCC2)CC1,val,8,1,1,237970 +pos,POS-C031809,NC(=O)C1(NC(=O)Cn2ncc3ccccc3c2=O)CCCCC1,val,5,1,1,469283 +pos,POS-C031844,NC(=O)C1CCCN1C1CCN(C(=O)c2cc3c(Cl)cccc3s2)CC1,val,8,1,1,258059 +pos,POS-C031855,NC(=O)C1CCN(C(=O)Cc2csc(NC(=O)Nc3ccc(Cl)cc3)n2)CC1,val,8,1,1,216282 +pos,POS-C031856,NC(=O)C1CCN(C(=O)c2cc(-c3cccs3)[nH]n2)C1,val,5,1,1,42371 +pos,POS-C031874,NC(=O)C1CCN(c2nnc(C3CCCC3)n2CCC(=O)N2CCCCCC2)CC1,val,8,1,1,347160 +pos,POS-C031881,NC(=O)C1Cc2ccccc2N(C(=O)C2CCCC(F)(F)C2)C1,val,5,1,1,178849 +pos,POS-C031893,NC(=O)CCNCC(c1ccccc1Cl)c1c[nH]c2ccccc12,val,8,1,1,533860 +pos,POS-C031911,NC(=O)COc1c(F)cc(SCCNS(=O)(=O)c2ccccc2)cc1F,val,5,1,1,516711 +pos,POS-C031916,NC(=O)CSc1nc(-c2ccc(Cl)cc2Cl)cs1,val,5,1,1,19790 +pos,POS-C031917,NC(=O)CSc1nc(-c2ccccc2)nc2c1CCCC2,val,8,1,1,131527 +pos,POS-C031918,NC(=O)CSc1nc2[nH]ncc2c(=O)n1-c1ccccc1,val,5,1,1,37315 +pos,POS-C031920,NC(=O)CSc1nnc(CN2c3ccccc3Sc3ccccc32)o1,val,5,1,1,465949 +pos,POS-C031924,NC(=O)C[C@H](NS(=O)(=O)c1cc2cc(F)ccc2s1)C(=O)O,val,5,1,1,22544 +pos,POS-C031925,NC(=O)C[C@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)O,val,5,1,1,45795 +pos,POS-C031931,NC(=O)Cn1cnc2c(-c3ccc(F)cc3)nsc2c1=O,val,4,1,1,508752 +pos,POS-C031932,NC(=O)N1CCC(CC(=O)N2CCC([C@H]3c4ncc(Br)cc4CCc4cc(Cl)cc(Br)c43)CC2)CC1,val,10,1,1,394254 +pos,POS-C031936,NC(=O)N1CCN(c2ncnc3scnc23)CC1,val,5,1,1,2968 +pos,POS-C031938,NC(=O)N1CCc2cc(NC(=O)c3ccccc3Cn3cncn3)ccc21,val,5,1,1,247548 +pos,POS-C031944,NC(=O)NC(=O)CSc1ncnc2sc3c(c12)CCCC3,val,5,1,1,451511 +pos,POS-C031951,NC(=O)NCC1CCCN(C(=O)C2CCSc3ccccc32)C1,val,5,1,1,189794 +pos,POS-C031958,NC(=O)NCCCC[C@H](N)C(=O)O,val,8,1,1,432028 +pos,POS-C031962,NC(=O)NCCC[C@@H](NC(=O)Cc1csc(-c2ccccc2F)n1)C(=O)O,val,5,1,1,175073 +pos,POS-C031963,NC(=O)NCCC[C@@H](NC(=O)Cn1c(-c2ccccc2)cc2ccccc21)C(=O)O,val,8,1,1,490493 +pos,POS-C031987,NC(=O)[C@@H]1CSSCCC(=O)N[C@@H](CCCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=O)N1,val,10,1,1,415395 +pos,POS-C031995,NC(=O)[C@H]1CCCc2c1[nH]c1ccc(Cl)cc21,val,5,1,1,39538 +pos,POS-C032005,NC(=O)c1c(NC(=O)CN2CCOCC2)sc2c1CCCC2,val,8,1,1,108778 +pos,POS-C032007,NC(=O)c1c(NC(=O)NC2CCCCC2)sc2c1CCCC2,val,4,1,1,150605 +pos,POS-C032024,NC(=O)c1cc(OC2CN(C3Cc4ccccc4C3)C2)ccn1,val,5,1,1,473710 +pos,POS-C032029,NC(=O)c1ccc(-c2cc(-c3ccc([N+](=O)[O-])cc3)nc(-c3ccco3)c2)cc1,val,8,1,1,328166 +pos,POS-C032031,NC(=O)c1ccc(-c2nc(-c3ccc4c(c3)OCCO4)c(-c3ccccn3)[nH]2)cc1,val,6,1,1,348260 +pos,POS-C032039,NC(=O)c1ccc(C(=O)Nc2cnn(CCN3CCOCC3)c2)nc1,val,8,1,1,144407 +pos,POS-C032052,NC(=O)c1ccc(Oc2ccc(CN3CCC[C@H]3c3cccc(F)c3)cc2)c(F)c1,val,8,1,1,363490 +pos,POS-C032056,NC(=O)c1cccc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)c1,val,5,1,1,199010 +pos,POS-C032057,NC(=O)c1cccc(-c2cc(OC(=O)NC3CCCCC3)ccc2O)c1,val,5,1,1,483400 +pos,POS-C032066,NC(=O)c1cccc(NC(=O)C2COc3ccccc32)c1,val,5,1,1,121037 +pos,POS-C032068,NC(=O)c1cccc(NC(=O)c2c(-n3cccc3)sc3c2CCC3)c1,val,5,1,1,478187 +pos,POS-C032084,NC(=O)c1ccccc1Nc1ccnc(Nc2cccc(O)c2)n1,val,8,1,1,162753 +pos,POS-C032093,NC(=O)c1cnc(-c2ccc(C3(N)CCC3)cc2)c(-c2ccccc2)c1,val,5,1,1,332706 +pos,POS-C032095,NC(=O)c1cnc(NC(=O)C2CCN(CC(F)(F)F)CC2)s1,val,8,1,1,27552 +pos,POS-C032101,NC(=O)c1cnccc1N1CCC(c2nnc3ccccn23)CC1,val,5,1,1,173196 +pos,POS-C032116,NC(=O)c1nnn(Cc2cc(Cl)c(C(=O)c3ccc(Cl)cc3)c(Cl)c2)c1N,val,2,1,1,156475 +pos,POS-C032118,NC(=O)c1nsc2c(=O)n(CC(=O)NC3CCCC3)cnc12,val,10,1,2,43886 +pos,POS-C032127,NC(C(=O)Nc1ccc2c(c1)OCC(=O)N2)C1CCOCC1,val,8,1,1,103253 +pos,POS-C032128,NC(C(=O)Nc1ncc(Cc2ccc(C(F)(F)F)cc2)s1)C1CCOCC1,val,8,1,1,216569 +pos,POS-C032134,NC(C(=O)O)c1ccc(Cl)c(F)c1,val,5,1,1,437813 +pos,POS-C032136,NC(CC(=O)O)c1ccc(C(F)(F)F)cc1,val,5,1,1,124 +pos,POS-C032139,NC(CC1CCC1)C(=O)O,val,8,1,1,501289 +pos,POS-C032145,NC(CNC(=O)c1c[nH]cc1-c1ccc(F)cc1)C1CC1,val,5,1,1,134153 +pos,POS-C032157,NC(Cc1c[nH]c2ccccc12)C(=O)O,val,5,1,1,13072 +pos,POS-C032161,NC(Cc1ccccc1Cl)C(=O)O,val,8,1,1,439347 +pos,POS-C032162,NC(Cc1ccccn1)c1ccccc1,val,5,1,1,41942 +pos,POS-C032163,NC(N)=N/N=C/c1c(Cl)cccc1Cl,val,13,1,1,558873 +pos,POS-C032168,NC(N)=NC(N)=NCCc1ccccc1,val,8,1,1,5061 +pos,POS-C032174,NC(N)=NCCCC[C@H](N)C(=O)O,val,15,1,1,432084 +pos,POS-C032176,NC(N)=NCCC[C@H](N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O,val,8,1,1,115108 +pos,POS-C032177,NC(N)=NCCC[C@H](N)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)O,val,8,1,1,465397 +pos,POS-C032180,NC(N)=NCCC[C@H](NC(=O)CCn1nnc2ccccc2c1=O)C(=O)O,val,8,1,1,147037 +pos,POS-C032185,NC(N)=NCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CCC(=O)c1ccccc1)C(=O)NCC1CCCCC1,val,5,1,1,413301 +pos,POS-C032187,NC(N)=NCCC[C@H](NC(=O)c1sccc1NS(=O)(=O)c1cccc2nsnc12)C(=O)O,val,8,1,1,177878 +pos,POS-C032188,NC(N)=NCCN1CCCCCCC1,val,10,1,1,6146 +pos,POS-C032191,NC(N)=NS(=O)(=O)c1ccc(N)cc1,val,13,1,1,558084 +pos,POS-C032193,NC(N)=Nc1ccc(C(=O)Oc2ccc(CC(=O)O)cc2)cc1,val,8,1,1,124367 +pos,POS-C032194,NC(N)=Nc1nc(CSCCC(N)=NS(N)(=O)=O)cs1,val,10,1,1,436258 +pos,POS-C032198,NC1(C(=O)Nc2ccc(Oc3ccc(C(F)(F)F)cn3)c(F)c2)CC1,val,8,1,1,119121 +pos,POS-C032199,NC1(C(=O)Nc2ccc3nc(-c4ccccn4)[nH]c3c2)CCOCC1,val,7,1,1,214979 +pos,POS-C032202,NC1(C(=O)O)CC2CCC1CC2,val,8,1,1,442841 +pos,POS-C032207,NC1(C(=O)O)CCOc2ccccc21,val,5,1,1,2092 +pos,POS-C032212,NC1(Cc2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1,val,21,1,1,530008 +pos,POS-C032220,NC1=NC(=O)C2N=CN(C3OC4COP(=O)(O)OC4C3O)C2=N1,val,8,1,1,2950 +pos,POS-C032235,NC1CCC(Nc2nc(Nc3ccc(CN4CCOCC4)cc3)c3ncn(C4CCCC4)c3n2)CC1,val,5,1,1,497140 +pos,POS-C032242,NC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1,val,5,1,1,166084 +pos,POS-C032247,NC1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)C1,val,14,1,1,240020 +pos,POS-C032255,NCC(=O)CCC(=O)OCc1ccccc1,val,5,1,1,28373 +pos,POS-C032261,NCC(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,val,5,1,1,30713 +pos,POS-C032264,NCC(CC(=O)O)c1ccc(Cl)cc1,val,10,1,1,2415 +pos,POS-C032265,NCC(O)CCC(N)C(=O)O,val,5,1,1,429274 +pos,POS-C032268,NCC1(C(=O)O)CCCC1,val,8,1,1,501250 +pos,POS-C032269,NCC1(CC(=O)O)CCCC1,val,8,1,1,502030 +pos,POS-C032284,NCCC(O)(P(=O)(O)O)P(=O)(O)O,val,5,1,1,419354 +pos,POS-C032287,NCCCC(N)(C(=O)O)C(F)F,val,13,1,1,428792 +pos,POS-C032302,NCCCC[C@H](NC(=O)[C@@H](Cc1cc(Br)c(O)c(Br)c1)NC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1)C(=O)N1CCN(c2ccncc2)CC1,val,4,1,1,555759 +pos,POS-C032316,NCCCS(=O)(=O)O,val,5,1,1,419434 +pos,POS-C032321,NCCN1C(=O)c2cccc3c(Sc4ccc(Br)cc4)ccc(c23)C1=O,val,5,1,1,274246 +pos,POS-C032327,NCCNS(=O)(=O)c1ccc(Cl)c2ccncc12,val,8,1,1,504232 +pos,POS-C032331,NCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21,val,16,1,1,155326 +pos,POS-C032336,NCCOc1ccc(Nc2ncc3ccc(=O)n(C4CC5CCC4C5)c3n2)cc1,val,8,1,1,339971 +pos,POS-C032337,NCCP(=O)(O)O,val,5,1,1,404866 +pos,POS-C032351,NCCc1cn(S(=O)(=O)c2c(Cl)nc3sccn23)c2ccccc12,val,8,1,1,85309 +pos,POS-C032353,NCCn1cc(C(=O)NCCC2CCCCC2)nn1,val,5,1,1,508526 +pos,POS-C032358,NC[C@H](CC(=O)O)c1ccc(Cl)cc1,val,13,1,1,2420 +pos,POS-C032367,NCc1cc(-c2ccc(F)c(C(F)(F)F)c2)no1,val,5,1,1,20002 +pos,POS-C032374,NCc1ccc(Nc2ncc(F)c(Nc3ccccc3)n2)cc1,val,5,1,1,164311 +pos,POS-C032379,NCc1cccc(CNc2ncnc3c(N4CCN(Cc5ccccc5)CC4)ncnc23)c1,val,5,1,1,379183 +pos,POS-C032384,NCc1ccnc(Cl)c1,val,5,1,1,430025 +pos,POS-C032387,NNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21,val,5,1,1,5871 +pos,POS-C032403,NS(=O)(=O)CCc1cn(Cc2ccc(F)c(Cl)c2)nn1,val,5,1,1,12516 +pos,POS-C032412,NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(-c4cccc(SC(F)(F)F)c4)nn23)[C@H](O)[C@@H]1O,val,7,1,1,533947 +pos,POS-C032424,NS(=O)(=O)c1ccc(CNC(=O)c2ccccc2Cl)cc1,val,8,1,1,58912 +pos,POS-C032430,NS(=O)(=O)c1ccc(NC(=S)N2CCOCC2)cc1,val,10,1,1,16484 +pos,POS-C032432,NS(=O)(=O)c1ccc(NC2=CC(=O)c3ccccc3C2=O)cc1,val,5,1,1,117605 +pos,POS-C032438,NS(=O)(=O)c1cccnc1NCC1(c2ccccc2)CCC1,val,8,1,1,137926 +pos,POS-C032453,N[C@@H](CC(=O)O)c1ccccc1,val,8,1,1,440317 +pos,POS-C032459,N[C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)O,val,5,1,1,301927 +pos,POS-C032465,N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(=O)O,val,5,1,1,155049 +pos,POS-C032470,N[C@@H](CCSC[C@H](N)C(=O)O)C(=O)O,val,5,1,1,501326 +pos,POS-C032471,N[C@@H](CCl)C(=O)O,val,4,1,1,419380 +pos,POS-C032479,N[C@@H](Cc1cc(CP(=O)(O)O)cc(-c2ccccc2Cl)c1)C(=O)O,val,16,1,1,129980 +pos,POS-C032480,N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O,val,16,1,1,560032 +pos,POS-C032485,N[C@@H](Cc1ccc(O)c(Cl)c1)C(=O)O,val,8,1,1,558981 +pos,POS-C032486,N[C@@H](Cc1ccc(O)c(I)c1)C(=O)O,val,5,1,1,439450 +pos,POS-C032504,N[C@@H]1CCCN(c2c(/C=C3\SC(=O)NC3=O)cccc2-c2ccccc2)C1,val,8,1,1,311158 +pos,POS-C032506,N[C@@H]1CCN(C(=O)OCc2ccccc2)C1,val,5,1,1,29257 +pos,POS-C032524,N[C@@]1(C(=O)O)CC[C@H]2[C@H](C(=O)O)[C@H]21,val,4,1,1,558262 +pos,POS-C032529,N[C@H](CC(=O)O)C(=O)O,val,5,1,1,424801 +pos,POS-C032539,N[C@H](Cc1c[nH]c2ccccc12)C(=O)O,val,10,1,1,13010 +pos,POS-C032548,N[C@H]1CCN(C(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C1,val,8,1,1,65751 +pos,POS-C032550,N[C@H]1CN(Cc2ccccc2)C[C@@H]1c1ccc(Cl)cc1,val,8,1,1,173915 +pos,POS-C032553,N[C@](CC1c2ccccc2Oc2ccccc21)(C(=O)O)[C@H]1C[C@@H]1C(=O)O,val,7,1,1,538139 +pos,POS-C032559,Nc1[nH]cnc2ncc(Br)c1-2,val,5,1,1,429523 +pos,POS-C032561,Nc1[nH]nc2nc(-c3ccc(NS(=O)(=O)c4cc(Cl)ccc4F)cc3)cnc12,val,5,1,1,156486 +pos,POS-C032562,Nc1[nH]nc2nnc(-c3c(-c4ccccc4)nn4ccccc34)cc12,val,5,1,1,199424 +pos,POS-C032565,Nc1c(-c2ccc(C3CCC(CC(=O)O)CC3)cc2)cnc2ccnn12,val,7,1,1,287632 +pos,POS-C032573,Nc1c(C(=O)N/N=C/c2cccnc2)cnn1-c1ccccc1,val,8,1,1,461649 +pos,POS-C032577,Nc1c(C(=O)NCC(=O)O)sc2nc3c(cc12)CCCC3,val,8,1,1,64147 +pos,POS-C032591,Nc1c(CC(=O)O)cccc1C(=O)c1ccccc1,val,13,1,1,86397 +pos,POS-C032598,Nc1c2ccccc2nc2ccccc12,val,13,1,1,36143 +pos,POS-C032602,Nc1cc(=O)nc(N(Cc2ccccc2)Cc2ccccc2)[nH]1,val,8,1,1,211472 +pos,POS-C032603,Nc1cc(C(=O)N2CCOCC2)cc(C(=O)N2CCOCC2)c1,val,16,1,1,463709 +pos,POS-C032605,Nc1cc(C(=O)O)nc2ccccc12,val,8,1,1,8081 +pos,POS-C032621,Nc1cc(Nc2ccc(S(N)(=O)=O)cc2)ncn1,val,5,1,1,1612 +pos,POS-C032624,Nc1cc2c(cc1N)C1CC2CN(C(=O)C(F)(F)F)C1,val,8,1,1,507370 +pos,POS-C032625,Nc1cc2c3c(c1)C(c1ccccc1)=N[C@@H](NC(=O)c1cccnc1)C(=O)N3CC2,val,8,1,1,348697 +pos,POS-C032635,Nc1ccc(-c2ccccc2)cn1,val,6,1,1,10556 +pos,POS-C032641,Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1,val,4,1,1,19661 +pos,POS-C032642,Nc1ccc(/C=C/c2cccc(C(=O)O)n2)cc1,val,8,1,1,509033 +pos,POS-C032643,Nc1ccc(C#Cc2cnn3c(C(F)(F)F)cc(-c4ccc(C(F)(F)F)cc4)nc23)cn1,val,5,1,1,302449 +pos,POS-C032652,Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4cnc(C5CC5)nc4)cc23)c1F,val,5,1,1,302842 +pos,POS-C032665,Nc1ccc(S(=O)(=O)NC(=O)c2ccccc2)cc1,val,5,1,1,38641 +pos,POS-C032709,Nc1cccnc1C(=O)N1CCC(c2nccc(C(F)(F)F)n2)C1,val,8,1,1,87551 +pos,POS-C032714,Nc1ccn([C@@H]2C[C@@H](O)[C@H](CO)O2)c(=O)n1,val,5,1,1,441843 +pos,POS-C032727,Nc1n[nH]c(Cl)cc1=O,val,5,1,1,424637 +pos,POS-C032734,Nc1nc(-c2ccc(Oc3ccccc3)cc2)c(CC(=O)O)s1,val,5,1,1,159660 +pos,POS-C032744,Nc1nc(=O)c2[nH]cc(Cc3cccnc3)c2[nH]1,val,8,1,1,22828 +pos,POS-C032764,Nc1nc(C(=O)O)c(-c2ccccc2)s1,val,8,1,1,8290 +pos,POS-C032767,Nc1nc(C2CC2)ncc1C(=O)Nc1cccc(C(=O)N2CCOCC2)c1,val,8,1,1,257358 +pos,POS-C032770,Nc1nc(CC(=O)Nc2ccc(CCNC[C@H](O)c3ccccc3)cc2)cs1,val,10,1,1,542607 +pos,POS-C032771,Nc1nc(CCC(=O)O)cs1,val,8,1,1,430693 +pos,POS-C032776,Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F,val,13,1,1,446710 +pos,POS-C032778,Nc1nc(Cl)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1,val,5,1,1,2354 +pos,POS-C032780,Nc1nc(F)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O,val,13,1,1,3170 +pos,POS-C032791,Nc1nc(NC2CC2)cc(-c2cccc(Cl)c2Cl)n1,val,5,1,1,37813 +pos,POS-C032794,Nc1nc(NCCNc2ncc(-n3ccnc3)c(-c3ccc(Cl)cc3Cl)n2)ccc1[N+](=O)[O-],val,8,1,1,537351 +pos,POS-C032796,Nc1nc(NCc2ccccc2)nc(-c2ccccc2CO)n1,val,5,1,1,523150 +pos,POS-C032801,Nc1nc(OC(c2ccc(-c3cccc(F)c3)cc2)C(F)(F)F)cc(-c2ccc(C[C@H](N)C(=O)O)cc2)n1,val,4,1,1,390821 +pos,POS-C032805,Nc1nc(OCc2ccc(CNC(=O)C(F)(F)F)cc2)c2[nH]cnc2n1,val,5,1,1,85878 +pos,POS-C032814,Nc1nc(SCc2ccc([N+](=O)[O-])cc2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1,val,5,1,1,173433 +pos,POS-C032815,Nc1nc(SCc2nnc(Nc3ccccc3)s2)nc2sc3c(c12)CCC3,val,3,1,1,205182 +pos,POS-C032818,Nc1nc2c(ccc3ccccc32)s1,val,5,1,1,20235 +pos,POS-C032824,Nc1nc2cc(CC[C@H]3C[C@@H](n4ccc5c(N)ncnc54)[C@H](O)[C@@H]3O)ccc2cc1Br,val,5,1,1,490028 +pos,POS-C032829,Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12,val,8,1,1,54238 +pos,POS-C032830,Nc1nc2ccc(OC(F)(F)F)cc2s1,val,24,1,1,436845 +pos,POS-C032835,Nc1ncc(-c2ccnc(Nc3ccncc3)n2)c(CC2CC2)n1,val,6,1,1,523388 +pos,POS-C032841,Nc1ncc(C(=O)O)cc1-c1ccccc1,val,8,1,1,505157 +pos,POS-C032844,Nc1ncc(Cc2ccc(OCc3ccccc3)cc2)c(N)n1,val,8,1,1,211418 +pos,POS-C032850,Nc1ncc2c(n1)CCN(C(=O)[C@H]1C[C@@H]1C(F)F)C2,val,5,1,1,449750 +pos,POS-C032861,Nc1nccc(Oc2ccc3c(C(=O)Nc4cccc(C(F)(F)F)c4)cccc3c2)n1,val,6,1,1,328081 +pos,POS-C032867,Nc1nccnc1C(=O)N1CCCN(C(=O)c2ccccc2)CC1,val,8,1,1,177199 +pos,POS-C032871,Nc1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,val,10,1,1,435858 +pos,POS-C032872,Nc1ncn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1,val,5,1,1,501595 +pos,POS-C032874,Nc1ncnc(N[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1[N+](=O)[O-],val,5,1,1,441919 +pos,POS-C032881,Nc1ncnc2c1c(-c1cccc(OCc3ccccc3)c1)cn2C1CC(CN2CCC2)C1,val,5,1,1,496919 +pos,POS-C032891,Nc1ncnc2c1ncn2C(C=O)OC(C=O)CO,val,5,1,1,1617 +pos,POS-C032893,Nc1ncnc2c1ncn2C1OC(COP(=O)(O)OP(=O)(O)OCC(O)C(O)C(O)C=O)C(O)C1O,val,5,1,1,515051 +pos,POS-C032903,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]1O,val,8,1,1,4774 +pos,POS-C032904,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,val,32,1,1,4718 +pos,POS-C032905,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)[C@@H](N)CC(=O)O)[C@@H](O)[C@H]1O,val,5,1,1,74517 +pos,POS-C032935,Nc1nonc1C(=O)NCCNCc1c(OCc2ccccc2F)ccc2ccccc12,val,8,1,1,491809 +pos,POS-C032938,Nn1c(Cc2ccccc2)nc2sc3c(c2c1=O)CCCC3,val,8,1,1,168509 +pos,POS-C032940,Nn1c(SCC(=O)N(C2CCCCC2)C2CCCCC2)nnc1-c1ccc(Cl)cc1,val,8,1,1,344925 +pos,POS-C032946,O/N=C(/Cc1nc2ccccc2[nH]1)c1cccs1,val,8,1,1,37229 +pos,POS-C032952,O=C(/C=C/N1C[C@H]2C[C@@H]1CN2c1ccccn1)c1ccccc1O,val,8,1,1,249112 +pos,POS-C032953,O=C(/C=C/c1ccc(Br)cc1)N1CCN(Cc2ccc(Cl)cc2)CC1,val,5,1,1,281087 +pos,POS-C032957,O=C(/C=C/c1ccc(O)c(O)c1)NCCc1ccc(O)cc1,val,8,1,1,467692 +pos,POS-C032962,O=C(/C=C/c1ccc(O)c(O)c1)OC[C@H]1O[C@@H](OCCc2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O,val,5,1,1,492688 +pos,POS-C032966,O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1[C@@H](O)[C@H](OC2CCCCC2O)O[C@H](CO)[C@H]1O,val,8,1,1,324761 +pos,POS-C032969,O=C(/C=C/c1ccc(O)c(O)c1)O[C@H]1[C@H](O)C[C@](O)(C(=O)O)C[C@H]1OC(=O)/C=C/c1ccc(O)c(O)c1,val,10,1,1,376186 +pos,POS-C032970,O=C(/C=C/c1ccc(O)c(O)c1)c1ccc(O)c(O)c1O,val,5,1,1,84829 +pos,POS-C032975,O=C(/C=C/c1ccc(O)cc1)CC(=O)/C=C/c1ccc(O)cc1,val,5,1,1,478048 +pos,POS-C032977,O=C(/C=C/c1ccc(O)cc1)NCC(O)c1ccc(O)cc1,val,5,1,1,467645 +pos,POS-C032988,O=C(/C=C/c1ccc(O)cc1)O[C@H]1[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c2=O)O[C@H](CO)[C@@H](O)[C@@H]1O,val,5,1,1,415825 +pos,POS-C032997,O=C(/C=C/c1ccc2ccccc2c1)c1cccnc1,val,8,1,1,199442 +pos,POS-C033000,O=C(/C=C/c1ccccc1)NC(NC(=S)Nc1ccc(Cl)cc1)C(Cl)(Cl)Cl,val,15,1,1,201272 +pos,POS-C033001,O=C(/C=C/c1ccccc1)NC(NC(=S)Nc1cccc2cccnc12)C(Cl)(Cl)Cl,val,8,1,1,541244 +pos,POS-C033010,O=C(/C=C\Nc1cccc([N+](=O)[O-])c1)c1ccccc1,val,5,1,1,84001 +pos,POS-C033011,O=C(/C=C\c1ccc(O)cc1)N[C@@H](Cc1ccc(O)cc1)C(=O)O,val,8,1,1,208455 +pos,POS-C033016,O=C(C(O)C1(O)CCC1)N1CCC(Cc2cc(F)ccc2F)CC1,val,5,1,1,475771 +pos,POS-C033025,O=C(C(c1ccccc1)c1ccccc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,val,8,1,1,385118 +pos,POS-C033037,O=C(C1CC(=O)N(C2CCOCC2)C1)N1CCCC(Oc2cnccn2)C1,val,8,1,1,269378 +pos,POS-C033040,O=C(C1CC(=O)N(c2ccc(F)cc2)C1)N1CCOCC2(CCOCC2)C1,val,5,1,1,294534 +pos,POS-C033051,O=C(C1CC1)N1CCN(C(=O)C(c2ccccc2)N2CCc3ccccc32)CC1,val,8,1,1,367992 +pos,POS-C033061,O=C(C1CC1)N1CCn2c(nnc2C(F)(F)F)C1,val,8,1,1,1375 +pos,POS-C033063,O=C(C1CC12CCNCC2)N1CC2CCC(C1)O2,val,8,1,1,77809 +pos,POS-C033064,O=C(C1CC12CCNCC2)N1CCn2c(nnc2-c2ccccc2)C1,val,8,1,1,262772 +pos,POS-C033080,O=C(C1CCC(F)(F)CC1)N1CCCC1c1nc2ccc(Cl)cc2[nH]1,val,8,1,1,215981 +pos,POS-C033091,O=C(C1CCCC1)N1CCN(C(=O)C2CC2c2ccc3c(c2)OCO3)CC1,val,8,1,1,321783 +pos,POS-C033094,O=C(C1CCCC1)N1CCN=C1SCc1ccc(Cl)cc1,val,8,1,1,518647 +pos,POS-C033096,O=C(C1CCCCC1)N1CC(=O)N2CCc3ccccc3C2C1,val,13,1,1,263916 +pos,POS-C033097,O=C(C1CCCCC1)N1CCC(N(c2ccncn2)C2CC2)CC1,val,8,1,1,271417 +pos,POS-C033103,O=C(C1CCCCN1S(=O)(=O)c1cccs1)N1CCc2ccccc2C1,val,8,1,1,259227 +pos,POS-C033108,O=C(C1CCCCS1(=O)=O)N1CCOCC12CC2,val,8,1,1,32428 +pos,POS-C033110,O=C(C1CCCN(Cc2cncs2)C1)N1CCSCC1,val,8,1,1,77106 +pos,POS-C033111,O=C(C1CCCN(Cc2nc3c(s2)CCC3)C1)N1CCSCC1,val,8,1,1,194877 +pos,POS-C033120,O=C(C1CCCN(c2nc3cccnc3s2)C1)N1CCN(c2cccc(Cl)c2)CC1,val,8,1,1,337148 +pos,POS-C033121,O=C(C1CCCN(c2ncccc2C(F)(F)F)C1)N1CCSCC1,val,8,1,1,141761 +pos,POS-C033122,O=C(C1CCCN(c2ncnc3c2nc2n3CCCCC2)C1)N1CCCc2ccccc21,val,7,1,1,380180 +pos,POS-C033139,O=C(C1CCCc2ccccc21)N1CC(Cn2cc(Br)cn2)C1,val,5,1,1,215888 +pos,POS-C033169,O=C(C1CN(Cc2ccc(Cl)cc2Cl)CCO1)N1CCCC1,val,8,1,1,141154 +pos,POS-C033170,O=C(C1CN(Cc2ccc(F)c(F)c2)CCO1)N1CCOCC1,val,9,1,1,141566 +pos,POS-C033179,O=C(C1CN(c2ncc(Cl)cn2)CCO1)N1CCCCC1,val,8,1,1,72993 +pos,POS-C033187,O=C(C1COc2ccccc2O1)N1CCC(Oc2cccnn2)C1,val,8,1,1,168231 +pos,POS-C033201,O=C(CC(c1cccc2ccccc12)n1cccc1)NCCS(=O)(=O)N1CCSCC1,val,5,1,1,356833 +pos,POS-C033204,O=C(CC(c1ccccc1)c1ccccc1)NCCc1c[nH]c2ccccc12,val,8,1,1,375412 +pos,POS-C033208,O=C(CC(c1ccccc1)c1ccccc1)Nc1nc2ccccc2s1,val,5,1,1,544595 +pos,POS-C033217,O=C(CC(c1ccsc1)n1cnnn1)Nc1ccc(Cl)cn1,val,7,1,2,36696 +pos,POS-C033218,O=C(CC1(Cn2cccc2)CCCCC1)Nc1ccc2c(c1)OCC(=O)N2,val,8,1,1,542857 +pos,POS-C033219,O=C(CC1(Cn2cnnn2)CCCCC1)NCCCc1nnc2ccccn12,val,8,1,1,269650 +pos,POS-C033228,O=C(CC1(n2cccc2)CCOCC1)NCCc1ccccn1,val,8,1,1,227574 +pos,POS-C033233,O=C(CC1C(=O)Nc2ccccc21)OC[C@H]1O[C@@H](OCCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,val,5,1,1,368467 +pos,POS-C033245,O=C(CC1CC2CCC1C2)NCc1ccccc1CS(=O)(=O)N1CCOCC1,val,8,1,1,325789 +pos,POS-C033253,O=C(CC1CCCC1)N1CC(n2c(C3CC3)nc3ccccc32)C1,val,8,1,1,294645 +pos,POS-C033259,O=C(CC1CCCC1)N1CCN(c2ncnc3c2nnn3-c2ccc(Cl)cc2)CC1,val,5,1,1,316975 +pos,POS-C033270,O=C(CC1CCCCC1)NCC(O)c1ccc(C(F)(F)F)cc1,val,5,1,1,186197 +pos,POS-C033274,O=C(CC1CCCCCC1)N1CCC(O)(C(=O)O)CC1,val,5,1,1,114596 +pos,POS-C033275,O=C(CC1CCCCO1)NCCc1cccc(C(=O)O)c1,val,5,1,1,147332 +pos,POS-C033281,O=C(CC1CCN(C(=O)Nc2cc(Cl)ccn2)CC1)N1CCCC1,val,5,1,1,189463 +pos,POS-C033285,O=C(CC1CCNC1=O)NC1(c2ccccc2)COC1,val,5,1,1,458835 +pos,POS-C033291,O=C(CC1COc2ccccc2O1)N1CC(n2nc(-c3ccncc3)ccc2=O)C1,val,8,1,1,331976 +pos,POS-C033298,O=C(CC1NC(=O)c2ccccc2NC1=O)NCCc1c[nH]c2ccc(OCc3ccccc3)cc12,val,5,1,1,398122 +pos,POS-C033306,O=C(CC1c2ccccc2Oc2ccccc21)NCc1ccco1,val,5,1,1,276978 +pos,POS-C033308,O=C(CCC(=O)N/N=C/c1ccc(Br)s1)NCc1ccccc1,val,5,1,1,516535 +pos,POS-C033312,O=C(CCC(=O)N1CCC(Oc2ccc(Br)cn2)C1)c1ccc(Cl)cc1,val,5,1,1,244595 +pos,POS-C033322,O=C(CCC(=O)c1ccccc1)Nc1ccccc1-c1cn2c(n1)CCCC2,val,8,1,1,547027 +pos,POS-C033329,O=C(CCC1CCCC1)N1CCCC(Oc2cnccn2)C1,val,5,1,1,194295 +pos,POS-C033339,O=C(CCC1CCCC1)Nc1ncccc1OCc1ccccc1,val,8,1,1,292397 +pos,POS-C033358,O=C(CCC1CCNC1)Nc1ccc(OCc2ccncc2)cc1,val,5,1,1,480237 +pos,POS-C033361,O=C(CCC1CCNCC1)NC1CC1c1cccc(F)c1,val,7,1,1,189596 +pos,POS-C033362,O=C(CCC1CCNCC1)Nc1ccc(-c2ncn[nH]2)cc1,val,5,1,1,146307 +pos,POS-C033364,O=C(CCC1Cc2ccccc2NC1=O)NCc1ccc(-n2ccnc2)nc1,val,8,1,1,311606 +pos,POS-C033389,O=C(CCCCc1ccc2c(c1)OCO2)N1CCCCC1,val,8,1,1,191811 +pos,POS-C033392,O=C(CCCN1C(=O)c2ccccc2C1=O)Nc1nccs1,val,8,1,1,512507 +pos,POS-C033394,O=C(CCCN1CCC(O)(c2ccc(Br)cc2)CC1)c1ccc(F)cc1,val,16,1,1,314933 +pos,POS-C033399,O=C(CCCN1CCN(c2ccccn2)CC1)c1ccc(F)cc1,val,16,1,1,258310 +pos,POS-C033407,O=C(CCCOc1ccc(Cl)cc1Cl)NCc1ccncc1,val,8,1,1,516566 +pos,POS-C033416,O=C(CCCc1ccc2[nH]c(=O)[nH]c2c1)N1CC2(CCC2)c2c(F)cccc21,val,5,1,1,545157 +pos,POS-C033419,O=C(CCCc1ccccc1)NCCCc1cc2ccccc2o1,val,8,1,1,316395 +pos,POS-C033423,O=C(CCCc1ccccc1)Nc1ccc2c(c1)CCC(=O)N2,val,8,1,1,252385 +pos,POS-C033424,O=C(CCCc1ccccn1)Nc1cnc2ccccc2c1,val,8,1,1,206752 +pos,POS-C033430,O=C(CCCc1nnc2c(=O)n(-c3ccc(Cl)cc3)ccn12)NCCc1c[nH]c2ccccc12,val,8,1,1,374894 +pos,POS-C033431,O=C(CCCl)NCc1ccccc1,val,5,1,1,446794 +pos,POS-C033435,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N[C@@H](Cc1ccccc1)C(=O)O,val,8,1,1,486898 +pos,POS-C033436,O=C(CCCn1cccc1)Nc1nc(-c2cc3c(cc2Cl)NC(=O)C3)cs1,val,5,1,1,243008 +pos,POS-C033454,O=C(CCN1C[C@H](O)C[C@H]1CO)Nc1ccccc1[N+](=O)[O-],val,8,1,1,455038 +pos,POS-C033459,O=C(CCNC(=O)N1CCN(CCc2ccccc2)CC1)N1CCCCC1,val,8,1,1,326718 +pos,POS-C033464,O=C(CCNc1cnc2cnccn12)N1CCN(c2ccccn2)CC1,val,5,1,1,222545 +pos,POS-C033465,O=C(CCNc1cnc2cnccn12)NCCN1CCc2ccccc2C1,val,5,1,1,293576 +pos,POS-C033491,O=C(CCc1c(Cl)cccc1Cl)N1CC(Cn2ccnn2)C1,val,8,1,1,91910 +pos,POS-C033513,O=C(CCc1ccc2ccccc2n1)NCC(=O)Nc1ccc(Cl)cc1,val,8,1,1,277152 +pos,POS-C033514,O=C(CCc1ccc2ccccc2n1)Nc1cccc2cc[nH]c12,val,8,1,1,276592 +pos,POS-C033516,O=C(CCc1cccc(Cl)c1)N(Cc1ccsc1)C1CC1,val,8,1,1,170469 +pos,POS-C033524,O=C(CCc1cccc(Cl)c1)NCCn1cc(-c2ccoc2)cn1,val,5,1,1,208908 +pos,POS-C033527,O=C(CCc1cccc(F)c1F)NC1CCCCNC1=O,val,8,1,1,98584 +pos,POS-C033531,O=C(CCc1ccccc1)N/N=C/c1ccc2cccc(O)c2n1,val,8,1,1,533032 +pos,POS-C033532,O=C(CCc1ccccc1)N/N=C/c1cccc(Cl)c1Cl,val,8,1,1,515794 +pos,POS-C033534,O=C(CCc1ccccc1)N1CCC(NC(=O)N2CCC3(CCO3)CC2)CC1,val,8,1,1,345736 +pos,POS-C033539,O=C(CCc1ccccc1)N1CCCC2(C1)Nc1cccnc1N=C2NC1CCCC1,val,8,1,1,495314 +pos,POS-C033553,O=C(CCc1ccccc1)Nc1cccc(N2CCCC2=O)c1,val,8,1,1,252338 +pos,POS-C033559,O=C(CCc1ccccc1)c1c(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O,val,8,1,1,552636 +pos,POS-C033565,O=C(CCc1ccccc1F)N(CCc1cccs1)Cc1ccoc1,val,8,1,1,538345 +pos,POS-C033566,O=C(CCc1ccccc1F)N1CCN(c2ncc(F)cn2)C(=O)C1,val,5,1,1,163840 +pos,POS-C033573,O=C(CCc1cn(Cc2ccccc2F)c2ccccc12)N1CCN(c2ccccn2)CC1,val,12,1,1,391982 +pos,POS-C033590,O=C(CCc1nc(-c2ccoc2)no1)N1CCCC(O)(C(F)(F)F)CC1,val,5,1,1,134046 +pos,POS-C033593,O=C(CCc1nc(=O)c2ccccc2[nH]1)NCCc1ccco1,val,8,1,1,167762 +pos,POS-C033599,O=C(CCc1nc2ccccc2c(=O)[nH]1)N1CCCN(CCCc2ccccc2)CC1,val,5,1,1,379925 +pos,POS-C033603,O=C(CCc1nnc(-c2ccc(Cl)cc2)o1)N1CCC(Cn2ccnn2)CC1,val,5,1,1,255035 +pos,POS-C033617,O=C(CCn1cc(Br)cn1)NC12CC3CC(CC(C3)C1)C2,val,5,1,1,463794 +pos,POS-C033623,O=C(CCn1ccc2ccccc21)NC(Cc1ccccc1)c1nc2ccccc2[nH]1,val,8,1,1,550888 +pos,POS-C033624,O=C(CCn1ccc2cccnc21)N[C@@H]1CC(Cn2cccn2)C[C@H]1O,val,8,1,1,535190 +pos,POS-C033627,O=C(CCn1ccnc1)N1CCCC(c2nc3ccccc3s2)C1,val,5,1,1,219354 +pos,POS-C033633,O=C(CCn1cnc2sccc2c1=O)N1CCC(CO)C1,val,5,1,1,69091 +pos,POS-C033638,O=C(CCn1cnnn1)Nc1nc(-c2cccs2)cs1,val,5,1,1,10912 +pos,POS-C033650,O=C(CN1C(=O)CCC1=O)N1CCN(c2nc3c(F)cccc3s2)CC1,val,8,1,1,167003 +pos,POS-C033655,O=C(CN1C(=O)NC2(CCCC2)C1=O)N[C@@H]1c2ccccc2C[C@@H]1O,val,5,1,1,221548 +pos,POS-C033656,O=C(CN1C(=O)NC2(CCCCC2)C1=O)Nc1cccc(-c2cn[nH]c2)c1,val,8,1,1,257374 +pos,POS-C033658,O=C(CN1C(=O)c2cccc3cccc1c23)NCc1cccnc1,val,8,1,1,240305 +pos,POS-C033661,O=C(CN1C(=O)c2ccccc2C1=O)NCCc1ccccc1,val,5,1,1,204179 +pos,POS-C033663,O=C(CN1C(=O)c2ccccc2C1=O)Nc1ccc2c(c1)OCO2,val,8,1,1,156961 +pos,POS-C033672,O=C(CN1CCC(Nc2cc(C(F)(F)F)ncn2)CC1)N1CCCCCC1,val,8,1,1,234605 +pos,POS-C033674,O=C(CN1CCC(O)CC1)Nc1ccc(Oc2ccc3c(c2)CCC(c2ccccc2)O3)nc1,val,6,1,1,392713 +pos,POS-C033681,O=C(CN1CCC(c2ncn[nH]2)CC1)N1CCCCC1,val,8,1,1,78764 +pos,POS-C033692,O=C(CN1CCCC1)Nc1nc(-c2ccc(Cl)cc2)cs1,val,8,1,1,92197 +pos,POS-C033694,O=C(CN1CCCC1c1ccn[nH]1)NC1C2CC3CC(C2)CC1C3,val,8,1,1,271401 +pos,POS-C033705,O=C(CN1CCCCCC1)Nc1ccc(NC(=O)Cn2nc3ccccn3c2=O)cc1,val,8,1,1,341407 +pos,POS-C033707,O=C(CN1CCCCCC1=O)NC1CCN(c2ncc[nH]c2=O)C1,val,8,1,1,151670 +pos,POS-C033710,O=C(CN1CCCN(c2ccnc(Cc3ccc(F)cc3)n2)CC1)N1CCCC1,val,8,1,1,342977 +pos,POS-C033714,O=C(CN1CCN(C(=O)NCc2cccnc2-n2ccnc2)CC1)N1CCCC1,val,5,1,1,298347 +pos,POS-C033717,O=C(CN1CCN(C(=O)[C@H]2C[C@@H]2c2ccsc2)CC1)N1CCOCC1,val,8,1,1,233322 +pos,POS-C033719,O=C(CN1CCN(CC(O)C2CC2)CC1)N1CCCCCC1,val,8,1,1,197800 +pos,POS-C033722,O=C(CN1CCN(Cc2nc(-c3ccc(N4CCCCC4)nc3)no2)CC1)N1CCCC1,val,5,1,1,360727 +pos,POS-C033727,O=C(CN1CCN(c2ccc(F)cc2)C1=O)NCc1ccccn1,val,8,1,1,166975 +pos,POS-C033729,O=C(CN1CCN(c2cccc(Cl)c2)C1=O)NC1CCS(=O)(=O)C1,val,5,1,1,98430 +pos,POS-C033733,O=C(CN1CCN(c2ccccc2)CC1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1,val,6,1,1,279746 +pos,POS-C033742,O=C(CN1CCOC(c2cccc(F)c2)C1)Nc1nccs1,val,8,1,1,513307 +pos,POS-C033746,O=C(CN1CCOCC1)N1N=C(c2cccc(F)c2)CC1c1cccs1,val,8,1,1,251913 +pos,POS-C033757,O=C(CN1N=C(c2ccccc2)c2cc(Cl)ccc2S1(=O)=O)NC1CCCC1,val,5,1,1,281458 +pos,POS-C033759,O=C(CN1c2cccc3cccc(c23)S1(=O)=O)c1ccccc1,val,5,1,1,199485 +pos,POS-C033761,O=C(CN=S(=O)(c1ccccc1)C(F)(F)F)N1CCCCCC1,val,8,1,1,102277 +pos,POS-C033779,O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@H]1CCN(Cc2ccccc2)C1,val,8,1,1,312555 +pos,POS-C033796,O=C(CNc1nc(-c2ccccn2)nc2sccc12)NC1CC1,val,8,1,1,461984 +pos,POS-C033806,O=C(COCC(=O)Nc1ccc(Cl)cc1C(=O)O)Nc1cccc(-c2ccoc2)c1,val,5,1,1,303970 +pos,POS-C033809,O=C(COCc1ccccc1)N1CCCN(C2CCOC2)CC1,val,8,1,1,477217 +pos,POS-C033813,O=C(COCc1ccccn1)NC12CCCC1NCC2,val,8,1,1,108259 +pos,POS-C033814,O=C(COc1c(Cl)cc(Cl)cc1Cl)N/N=C/c1ccc[nH]1,val,5,1,1,35846 +pos,POS-C033823,O=C(COc1ccc(Cl)cc1)N1CCC2CN(c3ccccn3)CC21,val,8,1,1,251319 +pos,POS-C033826,O=C(COc1ccc(Cl)cc1)N1CCN(c2ccc3nnc(-c4ccco4)n3n2)CC1,val,8,1,1,306506 +pos,POS-C033830,O=C(COc1ccc(Cl)cc1)NCC1(c2ccsc2)CCCC1,val,5,1,1,216334 +pos,POS-C033846,O=C(COc1ccc(Cl)cc1Br)Nc1nccs1,val,5,1,1,19742 +pos,POS-C033847,O=C(COc1ccc(Cl)cc1Cl)N1CCC(Oc2ccncn2)C1,val,5,1,1,516203 +pos,POS-C033855,O=C(COc1ccc(F)cc1)N1CCCC1c1nc(-c2ccc(F)cc2F)no1,val,5,1,1,275279 +pos,POS-C033863,O=C(COc1ccc(F)cc1)NCC1(c2ccc(F)cc2)CC1,val,5,1,1,206059 +pos,POS-C033868,O=C(COc1ccc(F)cc1)Nc1cnn(C2CCOCC2)c1,val,8,1,1,517745 +pos,POS-C033877,O=C(COc1ccc2c(c1)OCO2)Nc1cc(N2CCN(c3ccccc3)CC2)ncn1,val,8,1,1,352849 +pos,POS-C033886,O=C(COc1ccc2ccccc2c1)NNC(=O)C1CCCC1,val,5,1,1,217467 +pos,POS-C033890,O=C(COc1cccc(-c2cnc3ccccc3n2)c1)c1ccccc1,val,5,1,1,328351 +pos,POS-C033892,O=C(COc1cccc(Cl)c1)N/N=C/c1ccc2c(c1)OCO2,val,5,1,1,515641 +pos,POS-C033893,O=C(COc1cccc(Cl)c1)NCCn1nc2c(cc1=O)CCC2,val,13,1,2,170205 +pos,POS-C033899,O=C(COc1cccc2ccccc12)N/N=C/c1cccnc1,val,8,1,1,527565 +pos,POS-C033900,O=C(COc1cccc2ccccc12)Nc1cccc2cccnc12,val,5,1,1,303647 +pos,POS-C033901,O=C(COc1ccccc1)N1CC2CN(S(=O)(=O)c3ccc(F)cc3)CC(C1)O2,val,5,1,1,538807 +pos,POS-C033907,O=C(COc1ccccc1)NCC(c1ccccc1)c1c[nH]c2ccccc12,val,5,1,1,363708 +pos,POS-C033908,O=C(COc1ccccc1)NCC1(c2ccccc2)CCCC1,val,8,1,1,291005 +pos,POS-C033928,O=C(COc1ccccc1F)N1CCCN(C2CCSC2)CC1,val,8,1,1,189640 +pos,POS-C033929,O=C(COc1ccccc1F)N1CCN(C(=O)c2cnn3c2CCCC3)CC1,val,8,1,1,289140 +pos,POS-C033930,O=C(COc1ccccc1F)NCC1(c2cccs2)CC1,val,8,1,1,126814 +pos,POS-C033934,O=C(COc1ccccc1F)Nc1ccc2c(c1)CN(C(=O)c1cccs1)CC2,val,7,1,1,330290 +pos,POS-C033960,O=C(CSC1CCCC1)NCCn1nc(-c2cccs2)n(C2CC2)c1=O,val,8,1,1,231520 +pos,POS-C033968,O=C(CSCc1ccc(Br)cc1)N1CCOCC1,val,5,1,1,44796 +pos,POS-C033972,O=C(CSCc1ccccc1)N1CCCN(C2CCSC2)CC1,val,5,1,1,235157 +pos,POS-C033974,O=C(CSCc1ccccc1Cl)N/N=C/c1ccco1,val,8,1,1,58829 +pos,POS-C033978,O=C(CSc1cc(N2CCCC2)ncn1)N1CCc2ccccc21,val,8,1,1,219448 +pos,POS-C033980,O=C(CSc1cc(NCc2ccc(Cl)cc2)ncn1)Nc1cc(F)ccc1F,val,5,1,1,239808 +pos,POS-C033989,O=C(CSc1ccc(-c2ccco2)nn1)c1ccc(F)cc1,val,9,1,1,116550 +pos,POS-C033999,O=C(CSc1ccc(F)cc1)N1CC(Cn2ccnc2)C1,val,5,1,1,93037 +pos,POS-C034006,O=C(CSc1ccc(N2CCCC2)nn1)Nc1ccc(Cl)cc1,val,8,1,1,462254 +pos,POS-C034008,O=C(CSc1ccc2ccccc2c1)Nc1nncs1,val,5,1,1,508904 +pos,POS-C034017,O=C(CSc1ccnc2cc(Cl)ccc12)c1ccccc1,val,8,1,1,521539 +pos,POS-C034018,O=C(CSc1ccncc1)N1CC2CN(c3ccc(C4CC4)nn3)CC2C1,val,5,1,1,483641 +pos,POS-C034036,O=C(CSc1nc2c(c(=O)n1-c1ccccc1)SCC2)Nc1ccc(-c2ccccc2)cn1,val,5,1,1,373763 +pos,POS-C034041,O=C(CSc1nc2ccc(N3C(=O)c4ccccc4C3=O)cc2s1)N1CCOCC1,val,5,1,1,304372 +pos,POS-C034044,O=C(CSc1nc2ccccc2n1Cc1ccc(Cl)cc1)N/N=C/c1ccccn1,val,8,1,1,329033 +pos,POS-C034052,O=C(CSc1nc2ccsc2c(=O)n1-c1ccc(F)cc1)Nc1ncn[nH]1,val,5,1,1,116615 +pos,POS-C034055,O=C(CSc1ncc(-c2ccccc2)[nH]1)Nc1cccc(Cl)c1,val,8,1,1,158909 +pos,POS-C034057,O=C(CSc1ncc(CO)n1Cc1ccc(Cl)cc1)Nc1cccc(Cl)c1,val,8,1,1,242516 +pos,POS-C034058,O=C(CSc1ncccn1)N/N=C/c1ccc2c(c1)OCO2,val,8,1,1,58238 +pos,POS-C034077,O=C(CSc1nnc(-c2ccccc2F)o1)N1CCCC1,val,8,1,1,61268 +pos,POS-C034079,O=C(CSc1nnc(-c2ccco2)o1)Nc1ccc(I)cc1,val,8,1,1,55599 +pos,POS-C034080,O=C(CSc1nnc(-c2ccco2)o1)c1ccc(Cl)s1,val,8,1,1,34432 +pos,POS-C034088,O=C(CSc1nnc2ccc3ccccc3n12)N1CCC(c2noc3ccc(F)cc23)CC1,val,8,1,1,362310 +pos,POS-C034089,O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1,val,8,1,1,453164 +pos,POS-C034091,O=C(CSc1nnc2n1CCN2c1ccc(F)cc1)N1CCCCC1,val,10,1,2,179549 +pos,POS-C034101,O=C(C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)OC1CCCCC1,val,5,1,1,378571 +pos,POS-C034112,O=C(Cc1c(F)cccc1Cl)N1CC(Cn2ccnc2)C1,val,8,1,1,89151 +pos,POS-C034116,O=C(Cc1c(F)cccc1Cl)NC1(c2cccs2)CCOCC1,val,1,1,1,166102 +pos,POS-C034129,O=C(Cc1c[nH]c2ccccc12)N1CCN(S(=O)(=O)c2cccc3nsnc23)CC1,val,8,1,1,280693 +pos,POS-C034130,O=C(Cc1c[nH]c2ccccc12)N1CCc2nc3cc[nH]n3c(=O)c2C1,val,5,1,1,244067 +pos,POS-C034135,O=C(Cc1c[nH]c2cccnc12)N[C@@H]1CC(Cn2cccn2)C[C@H]1O,val,8,1,1,474856 +pos,POS-C034146,O=C(Cc1cc(-c2ccccc2)on1)N1CCc2ccccc2C1,val,5,1,1,481913 +pos,POS-C034148,O=C(Cc1cc(-c2ccco2)on1)NCc1c(F)cccc1F,val,5,1,1,117282 +pos,POS-C034162,O=C(Cc1ccc(Br)cc1)NC1CCN(c2cnsn2)CC1,val,5,1,1,94907 +pos,POS-C034163,O=C(Cc1ccc(Br)cc1)NCc1ccc(C2CC2)nc1,val,5,1,1,165918 +pos,POS-C034172,O=C(Cc1ccc(Cl)cc1)N1CCN(c2ccc(Cl)cc2)CC1,val,8,1,1,528931 +pos,POS-C034179,O=C(Cc1ccc(Cl)cc1)NCCOc1ccc(F)cc1,val,5,1,1,122500 +pos,POS-C034185,O=C(Cc1ccc(Cl)cc1)Nc1cnc(-c2ccccc2)nc1,val,8,1,1,199813 +pos,POS-C034192,O=C(Cc1ccc(F)cc1)N1CC(c2nc(-c3ccco3)no2)C1,val,8,1,1,159484 +pos,POS-C034197,O=C(Cc1ccc(F)cc1)N1CCN(c2ccc(=O)n(-c3cccc(Cl)c3)n2)CC1,val,7,1,1,331059 +pos,POS-C034198,O=C(Cc1ccc(F)cc1)N1CCN(c2nc(-c3ccsc3)cs2)CC1,val,4,1,1,533263 +pos,POS-C034214,O=C(Cc1ccc(F)cc1F)NC1CN(c2cnccn2)C1,val,8,1,1,512796 +pos,POS-C034218,O=C(Cc1ccc(O)cc1)N1CCCC1CC(O)c1ccccc1,val,5,1,1,291073 +pos,POS-C034226,O=C(Cc1ccc2c(c1)CCO2)Nc1cccc2cccnc12,val,8,1,1,241515 +pos,POS-C034234,O=C(Cc1ccc2ccccc2c1)Nc1cccc(Br)c1,val,5,1,1,199622 +pos,POS-C034243,O=C(Cc1cccc(Cl)c1)Nc1n[nH]c2cccc(F)c12,val,5,1,1,82171 +pos,POS-C034250,O=C(Cc1cccc(O)c1)N1CCC(C(=O)N2CCOCC2)CC1,val,5,1,1,231147 +pos,POS-C034255,O=C(Cc1cccc2ccccc12)NCCn1ccn2nccc12,val,8,1,1,246885 +pos,POS-C034272,O=C(Cc1ccccc1)NC(c1ccccc1)c1nc2ccccc2[nH]1,val,8,1,1,330385 +pos,POS-C034287,O=C(Cc1ccccc1Br)N1CCN(c2ccnc(C(F)(F)F)c2)C(=O)C1,val,5,1,1,527324 +pos,POS-C034296,O=C(Cc1ccccc1Cl)NCc1cc(-c2ccco2)on1,val,8,1,1,461171 +pos,POS-C034313,O=C(Cc1cccnc1)N1CCCCC1c1nc(C2CC2)no1,val,5,1,1,181130 +pos,POS-C034316,O=C(Cc1cccnc1)NC1CN(c2ncnc3ccsc23)C1,val,8,1,1,462042 +pos,POS-C034321,O=C(Cc1cccs1)N(Cc1ccccc1)Cc1ccccc1,val,5,1,1,281069 +pos,POS-C034326,O=C(Cc1cccs1)N1CCCCC(c2ccc(F)cc2)C1,val,5,1,1,216969 +pos,POS-C034327,O=C(Cc1cccs1)N1CCCCC1c1nncn1CC1CC1,val,8,1,1,470061 +pos,POS-C034330,O=C(Cc1cccs1)N1CCN=C1SCc1ccccc1,val,8,1,1,127792 +pos,POS-C034337,O=C(Cc1cccs1)NCCn1nc(-c2ccco2)ccc1=O,val,8,1,1,516507 +pos,POS-C034347,O=C(Cc1ccn(CC(F)(F)F)n1)Nc1ncccc1O,val,8,1,1,22507 +pos,POS-C034348,O=C(Cc1ccn[nH]1)N1CCC(c2n[nH]c(=O)o2)CC1,val,5,1,1,450212 +pos,POS-C034352,O=C(Cc1ccsc1)N1CCN(C(=O)c2cnn3c2CCCC3)CC1,val,5,1,1,475669 +pos,POS-C034359,O=C(Cc1ccsc1)N[C@H]1CCN(C(=O)c2ccc3cc[nH]c3c2)C1,val,5,1,1,249441 +pos,POS-C034377,O=C(Cc1csc(-c2cccc(Br)c2)n1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,val,5,1,1,328835 +pos,POS-C034386,O=C(Cc1csc(-c2ncccn2)n1)NCc1ccc2c(c1)CC(=O)N2,val,5,1,1,202436 +pos,POS-C034405,O=C(Cc1nc(-c2ccccn2)n[nH]1)Nc1cc(F)ccc1F,val,5,1,1,455922 +pos,POS-C034406,O=C(Cc1nc(-c2ccccn2)n[nH]1)Nc1ccc(Cl)cc1,val,8,1,1,83410 +pos,POS-C034414,O=C(Cc1noc2ccccc12)NCc1cccnc1-c1cccs1,val,5,1,1,477884 +pos,POS-C034421,O=C(Cn1c(=O)ccn(Cc2ccccc2)c1=O)N1CCC(N2CCCC2)C1,val,5,1,1,322002 +pos,POS-C034442,O=C(Cn1c(=O)sc2ccccc21)N1CCN(C(=O)C2CC2)CC1,val,5,1,1,175958 +pos,POS-C034443,O=C(Cn1c(C(F)(F)F)nc2ccccc21)NCc1ccc2c(c1)OCCCO2,val,8,1,1,277422 +pos,POS-C034444,O=C(Cn1c(C(F)(F)F)nc2ccccc21)c1ccccc1,val,8,1,1,116456 +pos,POS-C034454,O=C(Cn1cc(-c2ccc(F)cc2)cn1)NCc1cncc(-c2ccsc2)c1,val,5,1,1,304229 +pos,POS-C034458,O=C(Cn1cc(-c2ccccc2)ncc1=O)NCCn1cccc1,val,5,1,1,473152 +pos,POS-C034462,O=C(Cn1cc(C(=O)c2ccccc2)c(=O)c2cc3c(cc21)OCCO3)Nc1ccc(F)cc1,val,5,1,1,383209 +pos,POS-C034463,O=C(Cn1cc(CC2(O)CCC2)nn1)N1CCC(Cc2ccccc2)CC1,val,8,1,1,324148 +pos,POS-C034467,O=C(Cn1ccc(=O)c2ccccc21)NCC1(N2CCOCC2)CCCCC1,val,8,1,1,344294 +pos,POS-C034473,O=C(Cn1ccc2ccccc21)NC1CCC2OCCOC2C1,val,8,1,1,224491 +pos,POS-C034484,O=C(Cn1cccc1)N1CCC(Oc2ccc3ccccc3n2)C1,val,8,1,1,249237 +pos,POS-C034486,O=C(Cn1cccc1)N1CCC(n2cc(-c3ccccc3)nn2)C1,val,8,1,1,214794 +pos,POS-C034500,O=C(Cn1cnc(-c2ccc(F)cc2)cc1=O)NCCc1c[nH]c2ccccc12,val,5,1,1,544696 +pos,POS-C034513,O=C(Cn1cnc2cc(Cl)ccc2c1=O)NCC1CCCO1,val,5,1,1,92150 +pos,POS-C034514,O=C(Cn1cnc2ccccc21)N1CCC(Oc2cnccn2)C1,val,8,1,1,168947 +pos,POS-C034515,O=C(Cn1cnc2ccccc21)NCC1Cc2ccccc2CO1,val,7,1,1,249414 +pos,POS-C034526,O=C(Cn1cnc2scc(-c3ccccc3Cl)c2c1=O)c1ccccc1,val,5,1,1,273692 +pos,POS-C034540,O=C(Cn1nc(-c2ccccc2F)ccc1=O)N1CCCC1,val,8,1,1,126428 +pos,POS-C034544,O=C(Cn1nc(C(=O)N2CCCCC2)c2ccccc21)Nc1nc2ccc(Cl)cc2s1,val,5,1,1,331150 +pos,POS-C034548,O=C(Cn1nc(C(F)(F)F)c2c1CCCC2)N1CCCc2ccccc21,val,5,1,1,251697 +pos,POS-C034556,O=C(Cn1nc(C2CC2)ccc1=O)NCc1ccc(Cl)cc1,val,5,1,1,125637 +pos,POS-C034557,O=C(Cn1nc(C2CC2)ccc1=O)Nc1cccc2ncccc12,val,8,1,1,204697 +pos,POS-C034566,O=C(Cn1nc2c(cc1=O)CCCCC2)N[C@@H](Cc1ccccc1)C(=O)O,val,8,1,1,289930 +pos,POS-C034569,O=C(Cn1nc2n(c1=O)CCCCC2)NCC(=O)N1CCc2ccccc2C1,val,5,1,1,295632 +pos,POS-C034573,O=C(Cn1ncc2c(c1=O)N(CC1CC1)C(=O)CS2)Nc1ccccc1C(F)(F)F,val,5,1,1,243205 +pos,POS-C034591,O=C(Cn1nnc(-c2ccccc2)n1)NC1CCc2ncnn2C1,val,8,1,1,513454 +pos,POS-C034603,O=C(Cn1nnn(-c2ccccc2)c1=O)N1CCc2ccccc21,val,5,1,1,162743 +pos,POS-C034605,O=C(Cn1nnnc1-c1ccc(Cl)cc1)Nc1nccs1,val,5,1,1,450936 +pos,POS-C034606,O=C(Cn1nnnc1-c1ccsc1)N1CCC(Cc2ccccc2)CC1,val,5,1,1,257478 +pos,POS-C034613,O=C(N/N=C/C1CCCCC1)c1ccc(C(=O)N/N=C/C2CCCCC2)o1,val,7,1,1,299314 +pos,POS-C034619,O=C(N/N=C/c1ccc(Br)cc1)c1n[nH]c2c1CCCC2,val,5,1,1,89090 +pos,POS-C034620,O=C(N/N=C/c1ccc(Br)s1)C1CCCCC1,val,10,1,1,27267 +pos,POS-C034624,O=C(N/N=C/c1ccc(Cl)s1)c1csc2c1CCCC2,val,5,1,1,58994 +pos,POS-C034628,O=C(N/N=C/c1ccc(Sc2ccccn2)o1)c1cccc(F)c1,val,8,1,1,521560 +pos,POS-C034631,O=C(N/N=C/c1ccc2c(c1)OCO2)c1csc2ccccc12,val,8,1,1,156938 +pos,POS-C034632,O=C(N/N=C/c1cccc(Br)c1)c1ccccn1,val,5,1,1,35669 +pos,POS-C034639,O=C(N/N=C/c1cccnc1)c1[nH]nc2c1CCc1ccccc1-2,val,8,1,1,202313 +pos,POS-C034645,O=C(N/N=C/c1cn[nH]c1-c1ccc(Cl)cc1)c1cccs1,val,5,1,1,82462 +pos,POS-C034652,O=C(N1CC(Oc2cccnc2)C1)C1(c2cccs2)CCCC1,val,8,1,1,217242 +pos,POS-C034681,O=C(NC(=S)N(CCO)Cc1ccccc1)c1cccs1,val,5,1,1,457280 +pos,POS-C034685,O=C(NC(=S)N1CCOCC1)c1ccc(OCCc2ccccc2)c(Br)c1,val,5,1,1,482525 +pos,POS-C034686,O=C(NC(=S)N1CCc2ccccc21)c1ccc(Br)o1,val,5,1,1,55918 +pos,POS-C034691,O=C(NC(=S)Nc1ccc(CN2CCOCC2)cc1)c1cccc(Cl)c1Cl,val,5,1,1,248060 +pos,POS-C034698,O=C(NC(=S)Nc1ccccc1F)c1ccc2ccccc2c1,val,5,1,1,527149 +pos,POS-C034703,O=C(NC(=S)Nc1nc(-c2ccccc2)cs1)C1CCC1,val,8,1,1,91110 +pos,POS-C034706,O=C(NC(C(=O)O)c1ccc2c(c1)CCO2)C1CCCO1,val,5,1,1,97914 +pos,POS-C034720,O=C(NC(CO)Cc1c[nH]c2ccccc12)C1CCc2nccn2C1,val,6,1,1,259897 +pos,POS-C034725,O=C(NC(Cc1c[nH]c2ccccc12)C(=O)O)C1CCS(=O)(=O)C1,val,5,1,1,135254 +pos,POS-C034726,O=C(NC(Cc1c[nH]c2ccccc12)C(=O)O)c1ccc(F)cc1,val,5,1,1,201829 +pos,POS-C034730,O=C(NC(Cc1cc(=O)[nH]c2ccccc12)C(=O)O)c1ccccc1Cl,val,8,1,1,239903 +pos,POS-C034733,O=C(NC(Cc1ccccc1)C(=O)O)c1ccc2nc(-n3cccc3)sc2c1,val,5,1,1,304328 +pos,POS-C034746,O=C(NC(c1ccccc1)C1CCCC1)N1CCS(=O)(=O)CC1,val,5,1,1,192711 +pos,POS-C034747,O=C(NC(c1ccccc1)c1ccccc1)C1CC1c1ccccc1,val,8,1,1,350356 +pos,POS-C034752,O=C(NC(c1cccs1)C1CCOCC1)c1cncc(F)c1,val,8,1,1,130500 +pos,POS-C034753,O=C(NC1(C(=O)O)CC1)c1cc2c(s1)CCC2,val,5,1,1,505609 +pos,POS-C034773,O=C(NC1(C(F)(F)F)Oc2ccccc2O1)N1CCCC1,val,5,1,1,39845 +pos,POS-C034780,O=C(NC1(c2ccccc2)CC1)c1c(CN2CCC(N3CCCCC3)CC2)c(-c2cccc(C(F)(F)F)c2)nc2cc(Br)ccc12,val,4,1,1,499269 +pos,POS-C034781,O=C(NC1(c2ccccc2)CC1)c1occ2c1CCOC2,val,8,1,1,169411 +pos,POS-C034789,O=C(NC12CCCC1NCC2)c1ncc(Br)cn1,val,5,1,1,27287 +pos,POS-C034804,O=C(NC1CC1)C(c1ccc(F)cc1)N1CCC(N2CCCC2)C1,val,8,1,1,268187 +pos,POS-C034812,O=C(NC1CC1)C1CCCN1C(=O)NCc1cnn(Cc2ccccc2)c1,val,5,1,1,295443 +pos,POS-C034814,O=C(NC1CC1)C1CCCN1c1ncc(C(F)(F)F)s1,val,8,1,1,26439 +pos,POS-C034823,O=C(NC1CC1)C1CN(c2nc(C(F)(F)F)cs2)CCO1,val,8,1,1,26410 +pos,POS-C034836,O=C(NC1CC1)c1cccc(OCC2CCCN(C(=O)C3CCC3)C2)c1,val,8,1,1,324038 +pos,POS-C034839,O=C(NC1CC2(C1)CC2(F)F)[C@]12CNC[C@H]1COC2,val,8,1,1,48453 +pos,POS-C034840,O=C(NC1CC2(CCOCC2)C1)NC1CC2(CCOCC2)C1,val,5,1,1,197025 +pos,POS-C034851,O=C(NC1CCC(O)CC1)N1CCN(C(=O)c2ccccn2)CC1,val,5,1,1,193325 +pos,POS-C034855,O=C(NC1CCC(O)CC1)NC1CCN(C(=O)c2ccco2)CC1,val,5,1,1,194639 +pos,POS-C034856,O=C(NC1CCC(O)CC1)c1c(C(F)(F)F)nc2ccccn12,val,7,1,1,92533 +pos,POS-C034868,O=C(NC1CCCC1)C1CCN(S(=O)(=O)c2cc(C(=O)N3CCCC3)cs2)CC1,val,8,1,1,300251 +pos,POS-C034869,O=C(NC1CCCC1)N1CC(S(=O)(=O)c2ccc(Cl)cc2)C1,val,5,1,1,102003 +pos,POS-C034871,O=C(NC1CCCC1)N1CCC(c2ccccn2)CC1,val,8,1,1,150320 +pos,POS-C034872,O=C(NC1CCCC1)N1CCCC1c1nc(-c2ccccc2)n[nH]1,val,8,1,1,229073 +pos,POS-C034874,O=C(NC1CCCC1)c1cc(I)ccc1Cl,val,8,1,1,449447 +pos,POS-C034875,O=C(NC1CCCC1)c1ccc(N2CCCCS2(=O)=O)cc1,val,8,1,1,148486 +pos,POS-C034877,O=C(NC1CCCC1)c1cnc(-c2ccccc2)o1,val,8,1,1,93285 +pos,POS-C034883,O=C(NC1CCCCC1)C(O)(c1ccccc1)c1ccccc1,val,5,1,1,290940 +pos,POS-C034891,O=C(NC1CCCCC1)N1CCN(C2CC2)CC1,val,5,1,1,79541 +pos,POS-C034895,O=C(NC1CCCCC1)c1cc(-c2ccccc2Cl)on1,val,5,1,1,129498 +pos,POS-C034897,O=C(NC1CCCCC1)c1cc(S(=O)(=O)N2CCOCC2)c[nH]1,val,5,1,1,112621 +pos,POS-C034907,O=C(NC1CCCCCC1)c1ccc(COCC(F)(F)C(F)F)o1,val,8,1,1,145070 +pos,POS-C034919,O=C(NC1CCCN(c2ccccc2F)C1=O)c1cnc2n1CCCC2,val,8,1,1,534415 +pos,POS-C034921,O=C(NC1CCCNC1)OCc1ccccc1,val,5,1,1,48781 +pos,POS-C034925,O=C(NC1CCCSC1)c1nc(C(F)(F)F)n2ccncc12,val,5,1,1,40029 +pos,POS-C034926,O=C(NC1CCCc2[nH]c(=O)ccc21)C1CCCN1,val,5,1,1,73433 +pos,POS-C034927,O=C(NC1CCCc2c1[nH]c1ccccc21)[C@H](c1ccccc1)n1cnnn1,val,5,1,1,309230 +pos,POS-C034939,O=C(NC1CCN(C(=O)c2ccccc2F)CC1)c1onc2c1CCCC2,val,8,1,1,539211 +pos,POS-C034941,O=C(NC1CCN(C(=O)c2ccncc2)C1)c1ccc2ccccc2n1,val,8,1,1,278186 +pos,POS-C034943,O=C(NC1CCN(C(=O)c2ccoc2)CC1)C1CCCN1C(=O)c1ccccc1,val,8,1,1,339690 +pos,POS-C034953,O=C(NC1CCN(CC2CC2)CC1)c1ccn(-c2ccc(F)cc2)n1,val,8,1,1,261578 +pos,POS-C034956,O=C(NC1CCN(CCc2ccccc2)CC1)c1ccn[nH]1,val,8,1,1,187456 +pos,POS-C034957,O=C(NC1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cc(=O)c2cc(F)ccc2o1,val,5,1,1,349821 +pos,POS-C034977,O=C(NC1CCN(c2nnc3ccc(C(F)(F)F)cn23)CC1)c1cccc(F)c1,val,8,1,1,243319 +pos,POS-C034987,O=C(NC1CCOC1c1ccc(Cl)c(F)c1)C1CC1c1c(F)cccc1F,val,8,1,1,276111 +pos,POS-C034991,O=C(NC1CCOCC1)N(Cc1ccccn1)Cc1ccco1,val,10,1,1,183367 +pos,POS-C035001,O=C(NC1CCS(=O)(=O)C1)N1CCC(Cc2ccccc2)CC1,val,5,1,1,192701 +pos,POS-C035018,O=C(NC1CN(c2ccccn2)C1)c1ccc(C(F)(F)F)nc1,val,8,1,1,85823 +pos,POS-C035023,O=C(NC1CN(c2ccccn2)C1)c1nc2ccccc2s1,val,8,1,1,121683 +pos,POS-C035032,O=C(NC1CN2CCC1CC2)c1cc(Br)cc2[nH]cnc12,val,10,1,2,458122 +pos,POS-C035043,O=C(NCC#CCN1CCCC1)c1ccc(-c2ccccc2)cc1,val,8,1,1,312954 +pos,POS-C035044,O=C(NCC#CCN1CCCC1)c1ccc(Br)cc1,val,8,1,1,94821 +pos,POS-C035073,O=C(NCC(Cc1cccc(F)c1)N1CCNC1=O)C1CC1,val,8,1,1,141930 +pos,POS-C035074,O=C(NCC(F)(F)F)C1CCN(Cc2noc(-c3ccc(F)cc3)n2)CC1,val,6,1,1,170884 +pos,POS-C035090,O=C(NCC(c1ccccc1)c1c[nH]c2ccccc12)c1ccc(Br)o1,val,5,1,1,303847 +pos,POS-C035091,O=C(NCC(c1ccccc1)c1c[nH]c2ccccc12)c1ccc(F)cc1,val,5,1,1,348514 +pos,POS-C035093,O=C(NCC(c1ccccc1)c1c[nH]c2ccccc12)c1ccco1,val,5,1,1,305352 +pos,POS-C035094,O=C(NCC(c1ccccc1)c1c[nH]c2ccccc12)c1cccs1,val,5,1,1,305560 +pos,POS-C035115,O=C(NCC(c1ccsc1)n1cccn1)Nc1ccccc1Cl,val,8,1,1,122859 +pos,POS-C035122,O=C(NCC1(C(O)c2ccccc2)CC1)c1n[nH]c2c1CCCC2,val,5,1,1,480271 +pos,POS-C035128,O=C(NCC1(N2CCCCC2)CCCCC1)N1C2CCC1CC(O)C2,val,8,1,1,541141 +pos,POS-C035141,O=C(NCC1(N2CCOCC2)CCCCC1)NC1COc2ccccc2C1,val,8,1,1,326372 +pos,POS-C035157,O=C(NCC1(O)CCOCC1)Nc1ccccc1C(F)(F)F,val,5,1,1,68352 +pos,POS-C035158,O=C(NCC1(O)CCOCC1)c1ccc(-c2ccccc2)cc1,val,5,1,1,534549 +pos,POS-C035166,O=C(NCC1(OCCO)CCCC1)c1ccc2c(c1)OCO2,val,5,1,1,147593 +pos,POS-C035198,O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(CCCNCCCO)ccc1Cl,val,5,1,1,549887 +pos,POS-C035201,O=C(NCC1C2COCC12)C(c1ccccc1)N1CCCCC1=O,val,5,1,1,264038 +pos,POS-C035212,O=C(NCC1CC1)C1CCCN(c2ncnc3[nH]ccc23)C1,val,8,1,1,146349 +pos,POS-C035222,O=C(NCC1CCCN(C(=O)c2n[nH]c3ccccc3c2=O)C1)c1ccncc1Cl,val,5,1,1,307885 +pos,POS-C035223,O=C(NCC1CCCN(CC(=O)N2CCc3sccc3C2)C1)C1CCCN1,val,5,1,1,301125 +pos,POS-C035239,O=C(NCC1CCCO1)c1ccc(COc2ccc(Cl)cc2)cc1,val,8,1,1,251437 +pos,POS-C035258,O=C(NCC1CCN(C2CCSC2)CC1)Nc1cccs1,val,8,1,1,112815 +pos,POS-C035269,O=C(NCC1CCN(Cc2cccs2)CC1)c1cc(=O)[nH]c(C2CC2)n1,val,7,1,1,265490 +pos,POS-C035271,O=C(NCC1CCN(c2ccccn2)CC1)Nc1cccs1,val,8,1,1,519828 +pos,POS-C035274,O=C(NCC1CCN1Cc1nccs1)c1csc2ccccc12,val,8,1,1,168589 +pos,POS-C035275,O=C(NCC1CCNC1)c1cc2cc(Cl)ccc2[nH]1,val,5,1,1,65248 +pos,POS-C035294,O=C(NCC1[C@H]2CN(C(=O)OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C[C@@H]12)c1ccc2n[nH]nc2c1,val,8,1,1,348501 +pos,POS-C035310,O=C(NCCC(O)c1ccccc1)c1cccc2ccccc12,val,5,1,1,482254 +pos,POS-C035313,O=C(NCCC1(O)CCC1)NCc1cccnn1,val,5,1,1,31564 +pos,POS-C035316,O=C(NCCC1=CCCCC1)C1CCCN(c2ncnc3c2oc2ccccc23)C1,val,5,1,1,368903 +pos,POS-C035317,O=C(NCCC1=CCCCC1)c1cccc(C(=O)NCCC2=CCCCC2)c1,val,8,1,1,371299 +pos,POS-C035325,O=C(NCCCCN1CCOCC1)c1cc2ccccc2o1,val,8,1,1,186744 +pos,POS-C035329,O=C(NCCCCc1ccccc1)c1ccc(Br)o1,val,5,1,1,91839 +pos,POS-C035346,O=C(NCCCNC(=O)c1ccccc1F)c1cccs1,val,8,1,1,457020 +pos,POS-C035353,O=C(NCCCNC1CCCCC1)c1nc(=O)c2ccccc2[nH]1,val,8,1,1,476595 +pos,POS-C035359,O=C(NCCCSc1ccc(F)cc1)Nc1ncccn1,val,8,1,1,63858 +pos,POS-C035364,O=C(NCCCc1ccccc1)NCC1(c2ccc(F)cc2)CC1,val,8,1,1,483612 +pos,POS-C035372,O=C(NCCCc1ccccc1)c1sc2ccccc2c1Cl,val,5,1,1,203367 +pos,POS-C035373,O=C(NCCCc1cn[nH]c1)c1ccc(-c2ccncc2)c(C#Cc2ccc(F)cc2)c1,val,5,1,1,383445 +pos,POS-C035377,O=C(NCCCn1ccnc1)c1cc(-c2ccco2)on1,val,24,1,1,62048 +pos,POS-C035379,O=C(NCCCn1ccnc1)c1cccc(Br)c1,val,8,1,1,40904 +pos,POS-C035380,O=C(NCCCn1ccnc1)c1ccccc1Br,val,8,1,1,40935 +pos,POS-C035391,O=C(NCCN1C(=O)CNC1=O)N1CCC(Cc2ccccc2)CC1,val,8,1,1,231702 +pos,POS-C035394,O=C(NCCN1CCC(c2cccs2)CC1)Nc1ccccc1F,val,5,1,1,224062 +pos,POS-C035418,O=C(NCCN1CCOCC1)Nc1nc2ccc(Sc3nnc4ccc(-c5ccc(F)cc5)nn34)cc2s1,val,5,1,1,374998 +pos,POS-C035419,O=C(NCCN1CCOCC1)c1c[nH]c2c(F)cccc2c1=O,val,8,1,1,517703 +pos,POS-C035424,O=C(NCCN1CCS(=O)(=O)CC1)C1CC(=O)N(c2ccc3c(c2)Cc2ccccc2-3)C1,val,8,1,1,494048 +pos,POS-C035426,O=C(NCCN1CCc2ccccc2C1)N1CCC(N2CCNC2=O)CC1,val,8,1,1,485001 +pos,POS-C035462,O=C(NCCOc1ccccc1)NCc1cc(-c2ccco2)cs1,val,5,1,1,210456 +pos,POS-C035472,O=C(NCC[C@H]1CCCC[C@H]1O)N[C@H]1C[C@@H]1c1ccco1,val,5,1,1,152447 +pos,POS-C035482,O=C(NCCc1c[nH]c2ccccc12)C1CC(=O)N(c2n[nH]c3cccc(F)c23)C1,val,5,1,1,489358 +pos,POS-C035489,O=C(NCCc1c[nH]c2ccccc12)[C@@H](c1ccccc1)n1cnnn1,val,5,1,1,247486 +pos,POS-C035493,O=C(NCCc1c[nH]c2ccccc12)c1cc(-c2ccncc2)nc2ccccc12,val,5,1,1,373714 +pos,POS-C035504,O=C(NCCc1ccc(-c2cccs2)s1)Nc1ccccc1,val,8,1,1,164989 +pos,POS-C035511,O=C(NCCc1ccc(F)cc1)c1cc2c(nn1)CCOC2,val,8,1,1,126525 +pos,POS-C035513,O=C(NCCc1ccc(F)cc1)c1ccc2nnc(C3CC3)n2n1,val,8,1,1,164397 +pos,POS-C035519,O=C(NCCc1ccc(O)cc1)c1ccc2nc(C(F)(F)F)[nH]c2c1,val,5,1,1,159197 +pos,POS-C035541,O=C(NCCc1ccccc1)NCCc1ccccc1,val,8,1,1,179642 +pos,POS-C035549,O=C(NCCc1ccccc1)c1ccccc1NC(=O)C1CC1,val,5,1,1,252333 +pos,POS-C035550,O=C(NCCc1ccccc1)c1cn(-c2cccc(F)c2)nn1,val,5,1,1,162002 +pos,POS-C035564,O=C(NCCc1ccncc1)Nc1ccc(Cl)c(Cl)c1,val,8,1,1,58694 +pos,POS-C035574,O=C(NCCc1cnc2c(Cl)cnn2c1)N1CC(C2CCCCC2)C1,val,5,1,1,230205 +pos,POS-C035576,O=C(NCCc1cnccn1)NC1CCC(O)CC1,val,5,1,1,51479 +pos,POS-C035583,O=C(NCCc1csc(-c2ccc(C(F)(F)F)cc2)n1)c1ccc(F)cc1,val,5,1,1,239346 +pos,POS-C035584,O=C(NCCc1csc(-c2ccc(Cl)cc2)n1)c1cccs1,val,8,1,1,515646 +pos,POS-C035598,O=C(NCCc1nc2ccccc2[nH]1)C(c1ccccc1)n1cnnn1,val,5,1,1,208131 +pos,POS-C035604,O=C(NCCc1nnc2n1CCC2)C1CCOc2ccccc21,val,5,1,1,180984 +pos,POS-C035609,O=C(NCCn1cc(-c2ccco2)cn1)c1cc2ccccc2o1,val,8,1,1,202116 +pos,POS-C035612,O=C(NCCn1cc(-c2ccncc2)cn1)NCc1cccs1,val,8,1,1,132214 +pos,POS-C035620,O=C(NCCn1ccc(-c2ccncc2)n1)c1ccc(Cl)s1,val,8,1,1,85421 +pos,POS-C035625,O=C(NCCn1cccc1)C1CCC(Cn2cnc3ccccc3c2=O)CC1,val,5,1,1,341100 +pos,POS-C035633,O=C(NCCn1cnc(C2CC2)cc1=O)c1ccc(Cl)cc1,val,8,1,1,125608 +pos,POS-C035636,O=C(NCCn1cnc2ccsc2c1=O)C1(c2ccccc2)CCOCC1,val,8,1,1,285070 +pos,POS-C035645,O=C(NCCn1nc(C(F)(F)F)cc1C1CC1)c1ccsc1,val,8,1,1,61064 +pos,POS-C035651,O=C(NCCn1ncc2c(=O)n(Cc3cccc(Cl)c3)cnc21)c1cc2ccccc2o1,val,5,1,1,348050 +pos,POS-C035656,O=C(NCCn1ncc2c(N3CCCCCC3)ncnc21)c1cc(-c2ccccc2)on1,val,8,1,1,355333 +pos,POS-C035664,O=C(NC[C@@H](O)c1cccc(Cl)c1)c1cn[nH]c1-c1ccc(Cl)s1,val,5,1,1,461145 +pos,POS-C035669,O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cc(NC2COC2)ncn1,val,5,1,1,295637 +pos,POS-C035670,O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1ccnc(NC2CCC2)c1,val,5,1,1,343314 +pos,POS-C035673,O=C(NC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1ccc(Cl)s1,val,10,1,1,244950 +pos,POS-C035678,O=C(NCc1cc(-c2ccc(Cl)cc2)on1)c1ccco1,val,8,1,1,82325 +pos,POS-C035680,O=C(NCc1cc(-c2ccccc2)on1)c1ccc2c(c1)OCO2,val,5,1,1,200426 +pos,POS-C035684,O=C(NCc1cc(-c2ccsc2)cs1)C1CCOCC1,val,5,1,1,97740 +pos,POS-C035687,O=C(NCc1cc2ccccc2[nH]1)c1cc[nH]c(=O)c1,val,5,1,1,512464 +pos,POS-C035693,O=C(NCc1ccc(-c2ccco2)nc1)c1ccccc1Cl,val,8,1,1,157326 +pos,POS-C035694,O=C(NCc1ccc(-c2ccco2)o1)c1ccccc1Cl,val,5,1,1,117243 +pos,POS-C035701,O=C(NCc1ccc(-c2nc3ccccc3o2)cc1)c1ccc2c(c1)OCCO2,val,5,1,1,348212 +pos,POS-C035712,O=C(NCc1ccc(Cl)cc1)N1CC(Cn2ccnn2)C1,val,8,1,1,65416 +pos,POS-C035719,O=C(NCc1ccc(Cl)cc1)NCC1CC(=O)N(Cc2ccc(F)cc2)C1,val,5,1,1,284070 +pos,POS-C035724,O=C(NCc1ccc(Cl)cc1)c1ccc(OCC2CCCO2)nc1,val,8,1,1,212527 +pos,POS-C035729,O=C(NCc1ccc(Cn2ccccc2=O)cc1)N1CCN2CCCCC2C1,val,8,1,1,343283 +pos,POS-C035740,O=C(NCc1ccc(F)cc1)N1CCn2nc(C3CC3)cc2C1,val,8,1,1,174915 +pos,POS-C035767,O=C(NCc1ccc2c(c1)CNC2)NC1CCCCC1,val,5,1,1,150296 +pos,POS-C035770,O=C(NCc1ccc2c(c1)OCO2)C1(c2cccs2)CCCC1,val,8,1,1,215519 +pos,POS-C035775,O=C(NCc1ccc2c(c1)OCO2)N1CCC(n2nccn2)CC1,val,5,1,1,140287 +pos,POS-C035783,O=C(NCc1ccc2c(n1)CCCC2)C1CCN(C(=O)N2CCCC2)CC1,val,8,1,1,543943 +pos,POS-C035809,O=C(NCc1cccc2cc[nH]c12)N1CCC2(C1)OCc1ccccc12,val,5,1,1,310996 +pos,POS-C035814,O=C(NCc1cccc2ccccc12)NCC1CN(c2ccccc2)C(=O)O1,val,5,1,1,332779 +pos,POS-C035817,O=C(NCc1ccccc1)C(Cc1ccccc1)n1cccc1,val,5,1,1,282112 +pos,POS-C035818,O=C(NCc1ccccc1)C1=Cc2cc(Br)ccc2OC=C1,val,10,1,2,527215 +pos,POS-C035821,O=C(NCc1ccccc1)C1CCOc2ccccc21,val,8,1,1,169390 +pos,POS-C035824,O=C(NCc1ccccc1)N1CCC(Oc2ncccc2Cl)CC1,val,5,1,1,216102 +pos,POS-C035826,O=C(NCc1ccccc1)N1CCOc2ccccc2C1,val,8,1,1,171385 +pos,POS-C035839,O=C(NCc1ccccc1)c1cc(=O)[nH]c(C2CC2)n1,val,5,1,1,90465 +pos,POS-C035844,O=C(NCc1ccccc1)c1ncn(-c2ccc(Cl)cc2)n1,val,8,1,1,118760 +pos,POS-C035851,O=C(NCc1ccccc1Cl)C(c1ccccc1)c1ccccc1,val,8,1,1,304954 +pos,POS-C035860,O=C(NCc1ccccn1)C1COCC(=O)N1Cc1ccccc1,val,8,1,1,213752 +pos,POS-C035863,O=C(NCc1ccccn1)c1[nH]ncc1I,val,13,1,2,9205 +pos,POS-C035866,O=C(NCc1ccccn1)c1ccc(NS(=O)(=O)c2cccc(Cl)c2)cc1,val,8,1,1,240937 +pos,POS-C035886,O=C(NCc1cccnc1OCC(F)(F)F)N1CCCC(O)C1,val,8,1,1,71131 +pos,POS-C035911,O=C(NCc1cccs1)N1CCCC(Oc2ccncn2)C1,val,5,1,1,100347 +pos,POS-C035920,O=C(NCc1cccs1)c1cccnc1OC1CCSC1,val,5,1,1,457275 +pos,POS-C035931,O=C(NCc1ccnc(-n2ccnc2)c1)NCC1CCN(CC(F)(F)F)C1,val,8,1,1,182518 +pos,POS-C035937,O=C(NCc1ccncc1)N1CCC(c2nc3c(s2)CCCC3)CC1,val,5,1,1,265829 +pos,POS-C035939,O=C(NCc1ccncc1)Nc1ccc(S(=O)(=O)N2CC3CCC(C2)O3)cc1,val,5,1,1,260515 +pos,POS-C035947,O=C(NCc1ccsc1)c1cc(-c2ccc3c(c2)OCO3)n[nH]1,val,5,1,1,119414 +pos,POS-C035949,O=C(NCc1cn(-c2ccccc2)nn1)N1CCC2(CCOC2)C1,val,8,1,1,184617 +pos,POS-C035966,O=C(NCc1cnn(Cc2ccccc2)c1)N1CCOCC2(CC2)C1,val,8,1,1,265091 +pos,POS-C035973,O=C(NCc1csc(-c2ccccc2)n1)NC1CCCC2OCCC12,val,8,1,1,261885 +pos,POS-C035977,O=C(NCc1nc(-c2ccccc2)no1)N1CCCCCC1,val,5,1,1,519181 +pos,POS-C035978,O=C(NCc1nc(-c2ccco2)n[nH]1)N1CCC(c2ccccn2)CC1,val,5,1,1,219714 +pos,POS-C035980,O=C(NCc1nc(=O)[nH][nH]1)c1coc(C2CCCC2)n1,val,5,1,1,450217 +pos,POS-C035990,O=C(NCc1ncc(C(F)(F)F)[nH]1)C1CC1C1CCCCC1,val,8,1,1,105447 +pos,POS-C035991,O=C(NCc1nccc(N2CCCC2)n1)c1cccc(Cl)c1,val,8,1,1,129764 +pos,POS-C035992,O=C(NCc1nccc(N2CCCCC2)n1)c1cccs1,val,8,1,1,101156 +pos,POS-C035993,O=C(NCc1nccc(N2CCOCC2)n1)c1ccccc1Cl,val,8,1,1,129892 +pos,POS-C035998,O=C(NCc1nccnc1-c1cccs1)NC1CCOCC1,val,5,1,1,100450 +pos,POS-C036012,O=C(NCc1nn[nH]n1)c1ccn(-c2ccccc2)n1,val,5,1,1,22921 +pos,POS-C036016,O=C(NCc1nnc2n1CCCC2)C1NCCOc2ccccc21,val,8,1,1,184654 +pos,POS-C036022,O=C(NCc1nnnn1-c1ccc(F)cc1)c1cc2ccccc2o1,val,5,1,1,521632 +pos,POS-C036025,O=C(NCc1nnnn1C1CCCCC1)c1ccccc1Cl,val,8,1,1,98506 +pos,POS-C036028,O=C(NCc1noc2c1CCCC2)N1CCOC(CCc2ccccc2)C1,val,8,1,1,322956 +pos,POS-C036030,O=C(NCc1oc2ccc(Cl)cc2c1-c1ccccc1)C1CCOC1,val,5,1,1,277282 +pos,POS-C036057,O=C(NO)c1ccc(CC(=O)N(CCO)c2ccccc2)cc1,val,5,1,1,171634 +pos,POS-C036064,O=C(NO)c1cnc(NC2(c3ccccc3)CCC(F)(F)CC2)nc1,val,5,1,1,170636 +pos,POS-C036069,O=C(NOCCO)c1cc(CN2OCCCC2=O)c(F)c(F)c1Nc1ccc(I)cc1F,val,8,1,1,279558 +pos,POS-C036072,O=C(NOCc1ccc(F)cc1)C1CCCN(C(=O)c2ccc(F)cc2)C1,val,8,1,1,482384 +pos,POS-C036073,O=C(NOCc1ccccc1)c1cnc(C2CC2)[nH]c1=O,val,5,1,1,90735 +pos,POS-C036082,O=C(NS(=O)(=O)CC1CCCCO1)c1ccc(Cl)o1,val,5,1,1,15560 +pos,POS-C036084,O=C(NS(=O)(=O)Cc1ccccn1)[C@H]1C[C@@H]1C1CCNCC1,val,5,1,1,108711 +pos,POS-C036086,O=C(NS(=O)(=O)N1CCC1)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F,val,8,1,1,494308 +pos,POS-C036089,O=C(NS(=O)(=O)c1sccc1Cl)C1CCC2CCCCC2C1,val,5,1,1,105341 +pos,POS-C036109,O=C(N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)N1C[C@@H](O)[C@@H](O)C1)c1cc2cc(Cl)ccc2[nH]1,val,8,1,1,353201 +pos,POS-C036114,O=C(N[C@@H]1C=C[C@H](CO)C1)c1cccc2cnccc12,val,8,1,1,516860 +pos,POS-C036118,O=C(N[C@@H]1CC(Cn2cccn2)C[C@H]1O)c1cc2n(c1)CCCC2,val,5,1,1,476414 +pos,POS-C036119,O=C(N[C@@H]1CC(Cn2cccn2)C[C@H]1O)c1ccc(C2CCC2)nc1,val,8,1,1,265038 +pos,POS-C036125,O=C(N[C@@H]1CC(Cn2ccnc2)C[C@H]1O)c1cn[nH]c1-c1ccc(Cl)cc1,val,8,1,1,479383 +pos,POS-C036127,O=C(N[C@@H]1CN2CCC1CC2)c1n[nH]c2ccccc12,val,6,1,1,99959 +pos,POS-C036129,O=C(N[C@@H]1C[C@H]1C1CCCCC1)C1CCCn2ncnc21,val,5,1,1,464627 +pos,POS-C036130,O=C(N[C@@H]1C[C@H]2CC[C@@H]1O2)c1ccc2c(c1)[nH]c(=O)n2CC(F)(F)F,val,5,1,1,126188 +pos,POS-C036143,O=C(N[C@H]1CCCC[C@@H]1NC(=O)c1ccccn1)c1ccccn1,val,8,1,1,218778 +pos,POS-C036144,O=C(N[C@H]1CCCC[C@H]1C(=O)O)c1c[nH]n2c(=O)cc(-c3ccccc3)nc12,val,8,1,1,283434 +pos,POS-C036164,O=C(Nc1c(S(=O)(=O)c2ccccc2)csc1Br)c1ccccc1Cl,val,5,1,1,155816 +pos,POS-C036184,O=C(Nc1cc(C(F)(F)F)ncn1)N1CCN(C2CCC2)CC1,val,8,1,1,71185 +pos,POS-C036190,O=C(Nc1cc(C2CCCO2)n[nH]1)c1ccccc1,val,8,1,1,63947 +pos,POS-C036195,O=C(Nc1cc(Cl)ccc1N1CCOCC1)c1cccs1,val,8,1,1,89300 +pos,POS-C036197,O=C(Nc1cc(Cl)ccc1OCC1CCCO1)N1CCN2CCOCC2C1,val,8,1,1,268146 +pos,POS-C036207,O=C(Nc1cc(F)ccc1F)N1CCCC(c2nc(C3CC3)no2)C1,val,5,1,1,170641 +pos,POS-C036226,O=C(Nc1ccc(-c2cn3cccnc3n2)cc1)c1ccccc1F,val,5,1,1,238949 +pos,POS-C036234,O=C(Nc1ccc(-c2nc3ncccc3o2)cc1)C1CCCCC1,val,5,1,1,249253 +pos,POS-C036250,O=C(Nc1ccc(C(=O)N2CCCC2)cc1)C(=O)N1CCN(c2ccccc2)CC1,val,8,1,1,356111 +pos,POS-C036252,O=C(Nc1ccc(C(=O)N2CCCCCC2)cc1)C1CCCCC1,val,8,1,1,540568 +pos,POS-C036254,O=C(Nc1ccc(C(=O)N2CCCCCC2)cc1)c1cn(C2CCOC2)nn1,val,8,1,1,295624 +pos,POS-C036259,O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2ccccc2)cc1,val,5,1,1,550279 +pos,POS-C036266,O=C(Nc1ccc(C2CCC2)cn1)N1CCC(O)(C(F)(F)F)CC1,val,8,1,1,141624 +pos,POS-C036274,O=C(Nc1ccc(CP(=O)(O)O)cc1)C1CCN(C(=O)OCc2cc(Cl)cc(Cl)c2)CC1,val,5,1,1,487233 +pos,POS-C036277,O=C(Nc1ccc(Cl)c(-c2nc3ncccc3o2)c1)C(F)(F)F,val,6,1,1,80121 +pos,POS-C036283,O=C(Nc1ccc(Cl)c(Cl)c1)NC1CN(C2CCOCC2)C1,val,5,1,1,101876 +pos,POS-C036285,O=C(Nc1ccc(Cl)c(N2CCCS2(=O)=O)c1)c1cccc2ccccc12,val,5,1,1,276172 +pos,POS-C036287,O=C(Nc1ccc(Cl)c2ncsc12)c1ccc2c(c1)OCCO2,val,8,1,1,116360 +pos,POS-C036298,O=C(Nc1ccc(Cl)cc1)Nc1cccc(OCC2CCCO2)c1,val,8,1,1,212535 +pos,POS-C036300,O=C(Nc1ccc(Cl)cc1)OCCSc1nc2ccccc2o1,val,5,1,1,118610 +pos,POS-C036307,O=C(Nc1ccc(Cl)cc1N1CCOCC1)C1CCCO1,val,8,1,1,101972 +pos,POS-C036314,O=C(Nc1ccc(Cn2cncn2)cc1)c1ccc(Br)o1,val,5,1,1,55977 +pos,POS-C036316,O=C(Nc1ccc(F)c(C(F)(F)F)c1)c1cc(C2CC2)ncn1,val,5,1,1,82547 +pos,POS-C036327,O=C(Nc1ccc(F)cc1F)c1ncn(-c2ccc(F)c(F)c2)n1,val,5,1,1,115434 +pos,POS-C036332,O=C(Nc1ccc(N2CCCC2)nc1)NC1CC(=O)N(c2ccccc2)C1,val,8,1,1,290487 +pos,POS-C036341,O=C(Nc1ccc(N2Cc3ccccc3C2=O)cc1)c1cccnc1,val,6,1,1,274803 +pos,POS-C036346,O=C(Nc1ccc(NC(=S)NC(=O)c2ccccc2F)cc1)c1cccc(Cl)c1,val,5,1,1,302744 +pos,POS-C036351,O=C(Nc1ccc(O)cc1)c1ccccc1O,val,5,1,1,37541 +pos,POS-C036352,O=C(Nc1ccc(O)cc1)c1ccccc1OCc1ccccc1,val,5,1,1,276983 +pos,POS-C036362,O=C(Nc1ccc(OCCN2CCCCC2)cc1)C1(n2cnnn2)CCCCC1,val,8,1,1,325958 +pos,POS-C036363,O=C(Nc1ccc(Oc2ccc(Cl)cc2)c(Cl)c1)c1cc(I)cc(I)c1O,val,1,1,1,238547 +pos,POS-C036383,O=C(Nc1ccc2[nH]nc(NC(=O)C3CCn4ccnc4C3)c2c1)C1CCn2ccnc2C1,val,1,1,1,354113 +pos,POS-C036388,O=C(Nc1ccc2c(c1)C(=O)NCC2)NC1CC2CC1C1CCCC21,val,5,1,1,294768 +pos,POS-C036393,O=C(Nc1ccc2c(c1)CCCN2S(=O)(=O)c1ccccc1)NC1CCCCC1,val,8,1,1,342153 +pos,POS-C036394,O=C(Nc1ccc2c(c1)CCCN2S(=O)(=O)c1cccs1)C1CCCC1,val,8,1,1,259219 +pos,POS-C036395,O=C(Nc1ccc2c(c1)CN(C(=O)C1CC1)CC2)c1ccc2ccccc2c1,val,8,1,1,363739 +pos,POS-C036401,O=C(Nc1ccc2c(c1)N(C(=O)C1CC1)CCC2)c1ccc(Br)o1,val,8,1,1,528295 +pos,POS-C036402,O=C(Nc1ccc2c(c1)N(C(=O)C1CC1)CCC2)c1ccc(C(F)(F)F)cc1,val,8,1,1,306642 +pos,POS-C036406,O=C(Nc1ccc2c(c1)N(C(=O)c1cccs1)CC2)c1ccc(F)cc1,val,8,1,1,274637 +pos,POS-C036407,O=C(Nc1ccc2c(c1)N(C(=O)c1cccs1)CCC2)C1CC1,val,5,1,1,210029 +pos,POS-C036409,O=C(Nc1ccc2c(c1)OCCO2)C1COCC(=O)N1Cc1cccs1,val,5,1,1,211094 +pos,POS-C036415,O=C(Nc1ccc2c(c1)OCCO2)c1ncnc2c1CCCC2,val,5,1,1,167783 +pos,POS-C036419,O=C(Nc1ccc2c(c1)OCO2)N1CCC(Cn2cccn2)CC1,val,8,1,1,469455 +pos,POS-C036428,O=C(Nc1ccc2ccccc2c1)c1ccc(-n2cccn2)nc1,val,8,1,1,239579 +pos,POS-C036434,O=C(Nc1ccc2nc(N3CCOCC3)[nH]c2c1)c1cn[nH]c1-c1ccccc1,val,6,1,1,486259 +pos,POS-C036439,O=C(Nc1ccc2ncsc2c1)c1coc(C2CCOCC2)n1,val,8,1,1,516347 +pos,POS-C036444,O=C(Nc1cccc(-c2ccc3nncn3n2)c1)C1CCCC1,val,7,1,1,523291 +pos,POS-C036448,O=C(Nc1cccc(-c2nc(-c3ccc(NC(=O)c4cccnc4)cc3Cl)no2)c1)Nc1ccc(NC(=O)C2CC2)c(C(F)(F)F)c1,val,5,1,1,410091 +pos,POS-C036451,O=C(Nc1cccc(-c2nn[nH]n2)c1)c1cc2ccccc2o1,val,8,1,1,116690 +pos,POS-C036461,O=C(Nc1cccc(C(=O)N2CCN(c3ccccn3)CC2)c1)C1=CSCCO1,val,8,1,1,313880 +pos,POS-C036464,O=C(Nc1cccc(C(F)(F)F)c1)Nc1cc(S(=O)(=O)NC2CC2)ccc1-c1ccsc1,val,5,1,1,305077 +pos,POS-C036475,O=C(Nc1cccc(Cl)c1)NC1CCNCC1,val,5,1,1,28884 +pos,POS-C036479,O=C(Nc1cccc(Cl)c1N1CCCC1)c1cc2ccccc2o1,val,8,1,1,242774 +pos,POS-C036485,O=C(Nc1cccc(Cn2nc3ccccn3c2=O)c1)N1CCCC(c2cc3ccccc3[nH]2)C1,val,5,1,1,391769 +pos,POS-C036502,O=C(Nc1cccc(OC(F)(F)F)c1)N1CCCC(c2nnc3ccccn23)C1,val,7,1,1,245298 +pos,POS-C036505,O=C(Nc1cccc(OCCOc2ccccc2)c1)c1cccnc1,val,8,1,1,277960 +pos,POS-C036510,O=C(Nc1cccc2c1CCCC2)c1ccc(Br)cc1,val,5,1,1,163202 +pos,POS-C036515,O=C(Nc1cccc2cccnc12)c1cncc(Br)c1,val,5,1,1,80878 +pos,POS-C036519,O=C(Nc1cccc2ncccc12)c1ccc2nc(C3CC3)cn2n1,val,8,1,1,240554 +pos,POS-C036520,O=C(Nc1cccc2ncccc12)c1ccccc1Br,val,8,1,1,116145 +pos,POS-C036521,O=C(Nc1cccc2ncccc12)c1ncn(-c2ccc(Cl)cc2)n1,val,8,1,1,198333 +pos,POS-C036527,O=C(Nc1ccccc1)N1CCC(N2C(=O)COCC2=O)CC1,val,10,1,1,139126 +pos,POS-C036532,O=C(Nc1ccccc1)N1CCOC(c2ccc(F)cc2)C1,val,5,1,1,166789 +pos,POS-C036533,O=C(Nc1ccccc1)N1CCOCC1c1ccccc1,val,8,1,1,171369 +pos,POS-C036534,O=C(Nc1ccccc1)NC1CCCC(OC(=O)Nc2ccccc2)C1,val,5,1,1,289787 +pos,POS-C036535,O=C(Nc1ccccc1)Nc1ccc(-c2ccc(C(=O)[C@@H]3CCC[C@H]3C(=O)O)cc2)cc1,val,7,1,1,384139 +pos,POS-C036536,O=C(Nc1ccccc1)Nc1ccc(NC(=O)N2CCCC(C(=O)NCC3CC3)C2)cc1,val,8,1,1,369692 +pos,POS-C036537,O=C(Nc1ccccc1)Nc1ccc2nc(-c3cscn3)[nH]c2c1,val,8,1,1,158206 +pos,POS-C036538,O=C(Nc1ccccc1)Nc1ccccc1OCC1CCCO1,val,8,1,1,217477 +pos,POS-C036543,O=C(Nc1ccccc1)c1ccc(=O)n(CCN2CCOCC2)c1,val,8,1,1,221228 +pos,POS-C036545,O=C(Nc1ccccc1)c1ccc(Cl)c(NC(=O)C2CCCC2)c1,val,5,1,1,248260 +pos,POS-C036553,O=C(Nc1ccccc1)c1sc2cc3c(cc2c1Cl)OCO3,val,5,1,1,515516 +pos,POS-C036556,O=C(Nc1ccccc1-c1cn2c(CN3CC[C@@H](O)C3)csc2n1)c1ccc2ccccc2c1,val,8,1,1,391184 +pos,POS-C036558,O=C(Nc1ccccc1-c1nc2ccccc2[nH]1)C1CCCCC1,val,8,1,1,538841 +pos,POS-C036564,O=C(Nc1ccccc1Br)c1cc2c(nn1)CCCC2,val,5,1,1,86560 +pos,POS-C036565,O=C(Nc1ccccc1Br)c1cccc2ccccc12,val,5,1,1,156327 +pos,POS-C036572,O=C(Nc1ccccc1C(=O)NC1CCCCNC1=O)c1cc2ccccc2s1,val,5,1,1,332794 +pos,POS-C036596,O=C(Nc1ccccc1F)NC1CCN(C2CCOCC2)C1,val,8,1,1,148018 +pos,POS-C036600,O=C(Nc1ccccc1N1CCCC1)NC1C2CCOC2C12CCC2,val,8,1,1,297877 +pos,POS-C036602,O=C(Nc1ccccc1N1CCCC1=O)NC1CCCN(c2ncccn2)C1,val,8,1,1,293638 +pos,POS-C036613,O=C(Nc1ccccc1OCC1CCCO1)c1cc(Cl)cc(Cl)c1,val,5,1,1,205565 +pos,POS-C036614,O=C(Nc1ccccc1OCc1ccccc1)c1cccs1,val,8,1,1,202631 +pos,POS-C036615,O=C(Nc1ccccn1)C1CCN(C(=O)C2CCN(C(=O)C3CC3)CC2)CC1,val,8,1,1,324275 +pos,POS-C036626,O=C(Nc1cccnc1)N1CCC(Cc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)CC1,val,8,1,1,364429 +pos,POS-C036635,O=C(Nc1cccnc1)c1cccc(S(=O)(=O)N2CCCCC2)c1,val,8,1,1,175942 +pos,POS-C036642,O=C(Nc1cccnn1)N1CCCCc2ccccc21,val,8,1,1,93980 +pos,POS-C036653,O=C(Nc1ccn(CC(F)F)n1)N1CCc2cc(F)ccc2C1,val,8,1,1,89859 +pos,POS-C036656,O=C(Nc1ccn(Cc2ccc(O)cc2C(F)(F)F)n1)c1c(F)cccc1F,val,15,1,1,198380 +pos,POS-C036657,O=C(Nc1ccn(Cc2ccccc2)n1)c1noc2c1CCCCC2,val,8,1,1,253842 +pos,POS-C036663,O=C(Nc1ccnc2ccnn12)c1ccc(Cn2cncn2)cc1,val,8,1,1,119624 +pos,POS-C036664,O=C(Nc1ccncc1)C(=O)c1cn(Cc2ccc(Cl)cc2)c2ccccc12,val,8,1,1,328208 +pos,POS-C036679,O=C(Nc1ccncc1F)C1CCCN1c1ncnc2sccc12,val,5,1,1,120880 +pos,POS-C036683,O=C(Nc1cn[nH]c1-c1ccccc1)c1ccc2[nH]ccc2c1,val,5,1,1,200479 +pos,POS-C036688,O=C(Nc1cn[nH]c1-c1nccs1)C1CCN(CC(F)F)CC1,val,8,1,1,68176 +pos,POS-C036702,O=C(Nc1cnc(N2CCNCC2)nc1)C1CC(=O)N(C2CCCCC2)C1,val,8,1,1,271524 +pos,POS-C036703,O=C(Nc1cnc(N2CCNCC2)nc1)C1CCCO1,val,8,1,1,50553 +pos,POS-C036709,O=C(Nc1cnc2ccccc2c1)c1ccc(Cl)c(Cl)c1,val,5,1,1,115743 +pos,POS-C036710,O=C(Nc1cnc2ccccc2c1)c1ccc2nccn2c1,val,7,1,1,157002 +pos,POS-C036716,O=C(Nc1cnn(-c2ncccc2F)c1)C1(F)CCC1,val,5,1,1,37982 +pos,POS-C036726,O=C(Nc1cnn(CC2CCCO2)c1)c1ccc(Cl)s1,val,8,1,1,41234 +pos,POS-C036738,O=C(Nc1cnn(Cc2nnc3n2CCCC3)c1)c1ccnn1CC(F)F,val,8,1,1,517580 +pos,POS-C036740,O=C(Nc1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12)Oc1ccccc1,val,16,1,2,348414 +pos,POS-C036755,O=C(Nc1nc(-c2ccccc2)cs1)C1Cc2ccccc2CN1S(=O)(=O)c1cccs1,val,8,1,1,348653 +pos,POS-C036769,O=C(Nc1nc(CCC(=O)N2CCN(c3ccccc3)CC2)cs1)c1ccc(F)cc1,val,8,1,1,352208 +pos,POS-C036775,O=C(Nc1nc2c(s1)CCCC2)c1cccc(C(F)(F)F)c1,val,8,1,1,85727 +pos,POS-C036780,O=C(Nc1nc2c(s1)CN(Cc1ccccc1)CC2)C1CCCCC1,val,8,1,1,295298 +pos,POS-C036795,O=C(Nc1nc2ccccc2s1)Nc1ccccc1Cl,val,5,1,1,453172 +pos,POS-C036799,O=C(Nc1nc2ccncc2[nH]1)c1ccc(NS(=O)(=O)c2ccccc2)cc1,val,8,1,1,240658 +pos,POS-C036802,O=C(Nc1ncc(Cc2ccc(F)cc2)s1)C1COc2ccccc2C1,val,8,1,1,276471 +pos,POS-C036816,O=C(Nc1nccs1)c1ccc(-c2ccc(Cl)cc2Cl)o1,val,13,1,2,80188 +pos,POS-C036819,O=C(Nc1nccs1)c1ccc(OCCc2ccccc2)cc1,val,8,1,1,203994 +pos,POS-C036826,O=C(Nc1nnc(-c2ccc(F)cc2)o1)N1CCc2ccccc2C1,val,8,1,1,472023 +pos,POS-C036827,O=C(Nc1nnc(-c2ccccc2)o1)c1ccc2ccccc2c1,val,5,1,1,238980 +pos,POS-C036838,O=C(Nc1nnc(Cc2ccc3c(c2)OCCO3)o1)C1CC1,val,8,1,1,90935 +pos,POS-C036839,O=C(Nc1nnc(Cc2ccccc2)s1)c1ccccc1O,val,5,1,1,119369 +pos,POS-C036840,O=C(Nc1nnc(Cc2cccs2)o1)c1ccc(F)cc1,val,5,1,1,453238 +pos,POS-C036846,O=C(Nc1nncs1)C1CCN(C(=O)NCC2CC3CCC2C3)CC1,val,8,1,1,471222 +pos,POS-C036853,O=C(Nc1sc2c(c1CN1CCN(C(=O)c3ccco3)CC1)CCCC2)c1ccccc1F,val,8,1,1,377106 +pos,POS-C036865,O=C(O)C(CC(=O)N1CCC2(CCOCC2)C1)c1ccccc1,val,5,1,1,229847 +pos,POS-C036871,O=C(O)C(Cc1ccccc1)CN(O)C(=O)Cc1ccccc1,val,5,1,1,215603 +pos,POS-C036886,O=C(O)C(c1ccsc1)N1CCN(S(=O)(=O)c2ccccc2)CC1,val,5,1,1,517893 +pos,POS-C036888,O=C(O)C1(C(=O)N2CCC(Nc3ncccc3Cl)CC2)CC=CC1,val,5,1,1,178569 +pos,POS-C036899,O=C(O)C1(N2CCOCC2)CCC1,val,8,1,1,442936 +pos,POS-C036907,O=C(O)C12CC(CN1)C2,val,8,1,1,431066 +pos,POS-C036908,O=C(O)C12CCC(C(=O)NCCc3cnc4ccccc4c3)(CC1)C2,val,8,1,1,483159 +pos,POS-C036914,O=C(O)C1=CCCNC1,val,5,1,1,431074 +pos,POS-C036924,O=C(O)C1C2CCCC1CNC2,val,8,1,1,442833 +pos,POS-C036944,O=C(O)C1CC(=O)N(c2ccccc2)C1,val,8,1,1,12121 +pos,POS-C036948,O=C(O)C1CC(C2CCN(C(=O)OCc3ccccc3)CC2)C1,val,5,1,1,229925 +pos,POS-C036952,O=C(O)C1CC(n2ccnn2)C1,val,8,1,1,434381 +pos,POS-C036956,O=C(O)C1CC2CCC1N2C(=O)c1ccsc1,val,5,1,1,505583 +pos,POS-C036968,O=C(O)C1CCC(C(=O)N2CCCc3ccccc32)CC1,val,5,1,1,185385 +pos,POS-C036977,O=C(O)C1CCC(Nc2nccn3cnnc23)CC1,val,5,1,1,27977 +pos,POS-C036981,O=C(O)C1CCC2CCCCC2N1,val,5,1,1,447282 +pos,POS-C036986,O=C(O)C1CCCCC1C(=O)Nc1cccc2c1CCCC2,val,8,1,1,531337 +pos,POS-C036989,O=C(O)C1CCCCC1C(=O)Nc1ccccc1F,val,5,1,1,66166 +pos,POS-C036996,O=C(O)C1CCCCN1C(=O)C1CCCC1,val,8,1,1,32354 +pos,POS-C036997,O=C(O)C1CCCCN1C(=O)C1CCCO1,val,8,1,1,18350 +pos,POS-C037000,O=C(O)C1CCCCN1C(=O)c1cccc2c1COCC2,val,5,1,1,140908 +pos,POS-C037007,O=C(O)C1CCCCN1S(=O)(=O)c1ccccc1,val,5,1,1,28602 +pos,POS-C037015,O=C(O)C1CCCN(C(=O)Nc2ccccc2F)C1,val,8,1,1,43302 +pos,POS-C037021,O=C(O)C1CCCN(C(=O)c2ccc(F)cc2)C1,val,8,1,1,41875 +pos,POS-C037024,O=C(O)C1CCCN(C(=O)c2ccccn2)C1,val,8,1,1,449984 +pos,POS-C037030,O=C(O)C1CCCN(CCC=C(c2ccccc2)c2ccccc2)C1,val,8,1,1,340284 +pos,POS-C037046,O=C(O)C1CCCN1C(=O)Cc1[nH]nc2ccccc12,val,5,1,1,454148 +pos,POS-C037059,O=C(O)C1CCCN1Cc1nc2c(F)cccc2[nH]1,val,8,1,1,451457 +pos,POS-C037065,O=C(O)C1CCCN1c1ncccn1,val,8,1,1,440157 +pos,POS-C037070,O=C(O)C1CCCc2ncnn21,val,8,1,1,434360 +pos,POS-C037077,O=C(O)C1CCN(C(=O)CSc2ccc3nnc(C(F)(F)F)n3n2)CC1,val,5,1,1,453931 +pos,POS-C037095,O=C(O)C1CCN(Cc2cnnn2-c2ccccc2F)CC1,val,13,1,1,95865 +pos,POS-C037108,O=C(O)C1CCN(c2noc3ccc(Cl)cc23)CC1,val,8,1,1,39548 +pos,POS-C037116,O=C(O)C1CCc2[nH]ncc2C1,val,8,1,1,435057 +pos,POS-C037120,O=C(O)C1CCc2nnc(-c3ccccc3)n2C1,val,6,1,1,40288 +pos,POS-C037122,O=C(O)C1CCc2nncn2C1,val,8,1,1,434336 +pos,POS-C037123,O=C(O)C1CCc2nncn2CC1,val,8,1,1,435359 +pos,POS-C037127,O=C(O)C1CN(C(=O)C2CCCCC2)C1,val,8,1,1,18233 +pos,POS-C037134,O=C(O)C1CNCC(c2ccccc2)C1,val,8,1,1,28163 +pos,POS-C037135,O=C(O)C1CNCc2ccccc21,val,5,1,1,1727 +pos,POS-C037141,O=C(O)C1CSC(Cc2ccccc2F)C(=O)N1,val,8,1,1,23984 +pos,POS-C037146,O=C(O)C1Cc2ccncc2C1,val,8,1,1,446511 +pos,POS-C037172,O=C(O)CC1(NC(=O)c2cccc(C(F)(F)F)c2)CCC1,val,5,1,1,453944 +pos,POS-C037179,O=C(O)CC1C(=O)NCCN1Cc1ccccc1C(F)(F)F,val,8,1,1,509755 +pos,POS-C037189,O=C(O)CC1CCCCN1C(=O)c1cccc2ccsc12,val,5,1,1,132543 +pos,POS-C037196,O=C(O)CC1CCCN(c2ccc3nnnn3n2)C1,val,5,1,1,16106 +pos,POS-C037197,O=C(O)CC1CCCN1C(=O)CCn1cccn1,val,5,1,1,30366 +pos,POS-C037205,O=C(O)CC1CCN(C(=O)CC2CCCO2)CC1,val,5,1,1,52560 +pos,POS-C037208,O=C(O)CC1CCN(C(=O)c2cc(C3CC3)on2)CC1,val,5,1,1,71724 +pos,POS-C037209,O=C(O)CC1CCN(CC(O)c2cccc(Cl)c2)CC1,val,4,1,1,105328 +pos,POS-C037221,O=C(O)CC1NC(=O)c2ccccc21,val,5,1,1,9852 +pos,POS-C037229,O=C(O)CCC(=O)NC(Cc1ccccc1)C(=O)O,val,5,1,1,44684 +pos,POS-C037236,O=C(O)CCC(=O)Nc1ccc2c(cnn2C(=O)c2ccccc2)c1,val,5,1,1,202147 +pos,POS-C037244,O=C(O)CCC1CCC(=O)N1,val,5,1,1,431535 +pos,POS-C037249,O=C(O)CCC1CCCN(C(=O)CCn2nnc3ccccc3c2=O)C1,val,5,1,1,226036 +pos,POS-C037252,O=C(O)CCC1CCCN(C(=O)c2cccnc2)C1,val,8,1,1,71577 +pos,POS-C037254,O=C(O)CCC1CCCN1S(=O)(=O)c1cc(F)ccc1Cl,val,5,1,1,42888 +pos,POS-C037256,O=C(O)CCC1CCN(C(=O)NC2CCCC2)C1,val,5,1,1,52720 +pos,POS-C037259,O=C(O)CCC1Cc2ccccc2NC1=O,val,7,1,1,25973 +pos,POS-C037267,O=C(O)CCCCCCC[C@H](O)[C@@H](O)CCCCCCO,val,8,1,1,155411 +pos,POS-C037285,O=C(O)CCN(C(=O)c1nccc2cccnc12)C1CCOCC1,val,8,1,1,176264 +pos,POS-C037288,O=C(O)CCN(CC1CCCO1)C(=O)C1CCc2cc(F)ccc21,val,8,1,1,224237 +pos,POS-C037291,O=C(O)CCN(Cc1ccc(Cl)cc1)C(=O)N1CCOCC1,val,5,1,1,514124 +pos,POS-C037305,O=C(O)CCNC(=O)c1cc2ccccc2c(=O)[nH]1,val,5,1,1,38687 +pos,POS-C037307,O=C(O)CCNC(=O)c1ccc(NC(=O)c2ccc(Cl)o2)cc1,val,5,1,1,85273 +pos,POS-C037310,O=C(O)CCNC(=O)c1cccc(OC(F)F)c1,val,5,1,1,11342 +pos,POS-C037311,O=C(O)CCNC(=O)c1ccccc1,val,5,1,1,2135 +pos,POS-C037316,O=C(O)CCSc1nnc(-c2ccc3ccccc3c2)o1,val,5,1,1,84079 +pos,POS-C037322,O=C(O)CCc1ccc(NC(=O)c2cc(C3CC3)on2)cc1,val,5,1,1,127485 +pos,POS-C037329,O=C(O)CCc1cncc2ccccc12,val,8,1,1,23058 +pos,POS-C037330,O=C(O)CCc1cnccn1,val,5,1,1,433754 +pos,POS-C037338,O=C(O)CCc1nc2cc(Cl)ccc2s1,val,8,1,1,447544 +pos,POS-C037341,O=C(O)CCc1nc2ccccc2o1,val,8,1,1,9826 +pos,POS-C037344,O=C(O)CCc1nccs1,val,5,1,1,430226 +pos,POS-C037364,O=C(O)CN(C(=O)OCC1c2ccccc2-c2ccccc21)C1CCCC1,val,5,1,1,336931 +pos,POS-C037371,O=C(O)CN(CCc1ccccc1)C(=O)C1CC2C=CC1C2,val,5,1,1,222747 +pos,POS-C037375,O=C(O)CN1C(=O)CCCc2sccc21,val,8,1,1,2171 +pos,POS-C037378,O=C(O)CN1C(=O)c2ccncc2C1=O,val,5,1,1,444337 +pos,POS-C037391,O=C(O)CN1CCc2sccc2C1,val,8,1,1,440455 +pos,POS-C037396,O=C(O)CNC(=O)C12CC3CC(CC(C3)C1)C2,val,16,1,1,452691 +pos,POS-C037399,O=C(O)CNC(=O)C1CCCC1,val,8,1,1,501713 +pos,POS-C037411,O=C(O)CNC(=O)Nc1ccccc1,val,5,1,1,439518 +pos,POS-C037423,O=C(O)CNC(=O)c1ccc2c(c1)CCC2,val,8,1,1,25895 +pos,POS-C037429,O=C(O)CNC(=O)c1cccnc1,val,13,1,1,438376 +pos,POS-C037430,O=C(O)CNC(=O)c1ncc(-c2cccc(Cl)c2)cc1O,val,10,1,1,453308 +pos,POS-C037440,O=C(O)CNc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2cccnc2)n1,val,6,1,1,351601 +pos,POS-C037441,O=C(O)CNc1ccccc1C(F)(F)F,val,5,1,1,559936 +pos,POS-C037442,O=C(O)CNc1ccccc1Cl,val,5,1,1,438240 +pos,POS-C037449,O=C(O)COC1CCN(S(=O)(=O)c2cccnc2)CC1,val,5,1,1,29645 +pos,POS-C037451,O=C(O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1,val,5,1,1,319350 +pos,POS-C037455,O=C(O)COc1ccc(NC(=O)c2ccnnc2)c2ccccc12,val,5,1,1,158063 +pos,POS-C037459,O=C(O)COc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2cccnc2)c1,val,5,1,1,364114 +pos,POS-C037460,O=C(O)COc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O,val,5,1,1,456606 +pos,POS-C037469,O=C(O)CSc1nnc(-c2ccc(F)cc2)n1-c1ccccc1,val,8,1,1,117394 +pos,POS-C037473,O=C(O)CSc1nnc2n(-c3ccccc3)c3ccccc3n12,val,8,1,1,117640 +pos,POS-C037478,O=C(O)C[C@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21,val,5,1,1,383958 +pos,POS-C037485,O=C(O)Cc1cc2ccccc2c(=O)[nH]1,val,8,1,1,21112 +pos,POS-C037488,O=C(O)Cc1ccc(-n2cnnc2)cc1,val,8,1,1,9501 +pos,POS-C037490,O=C(O)Cc1ccc(Cc2cc(-c3cccc(Cl)c3)nc(C(F)(F)F)c2)cc1,val,16,1,1,302710 +pos,POS-C037499,O=C(O)Cc1ccc2cnccc2c1,val,5,1,1,448796 +pos,POS-C037513,O=C(O)Cc1ccn(C2CCCC2)n1,val,8,1,1,503027 +pos,POS-C037543,O=C(O)Cc1nc(-c2ccccc2F)cs1,val,8,1,1,20076 +pos,POS-C037558,O=C(O)Cn1c2c(c3cc(F)ccc31)CN(C(=O)c1cccc3ccccc13)CC2,val,5,1,1,493480 +pos,POS-C037559,O=C(O)Cn1c2ccccc2c(=O)c2ccccc21,val,6,1,1,82977 +pos,POS-C037561,O=C(O)Cn1cc(C(=O)N2CCC(OCc3ccccc3)C2)nn1,val,5,1,1,136007 +pos,POS-C037572,O=C(O)Cn1ccc(C2CC2)n1,val,8,1,1,435001 +pos,POS-C037583,O=C(O)Cn1cnc2c(NC(=O)OC(c3ccccc3)c3ccccc3)ncnc21,val,10,1,1,304440 +pos,POS-C037587,O=C(O)Cn1cncc1-c1ccccc1,val,8,1,1,503932 +pos,POS-C037589,O=C(O)Cn1cncn1,val,8,1,1,424665 +pos,POS-C037599,O=C(O)Cn1ncc2ccccc21,val,8,1,1,445334 +pos,POS-C037602,O=C(O)Cn1ncn2cccc2c1=O,val,5,1,1,438193 +pos,POS-C037608,O=C(O)Cn1sc(=O)c2ccccc21,val,5,1,1,444964 +pos,POS-C037617,O=C(O)[C@@H]1CCCN(C(=O)c2cnn(Cc3ccccc3)c2)C1,val,8,1,1,175473 +pos,POS-C037629,O=C(O)[C@@H]1C[C@@H](C2CCCCC2)CN1,val,5,1,1,18826 +pos,POS-C037633,O=C(O)[C@@H]1C[C@H]1c1cnn(-c2ccccc2)c1,val,8,1,1,38473 +pos,POS-C037636,O=C(O)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1cncc(F)c1,val,5,1,1,85935 +pos,POS-C037641,O=C(O)[C@H](Cc1ccccc1)NC(=O)N1CCN(C(=O)C2COc3ccccc3O2)CC1,val,5,1,1,355022 +pos,POS-C037648,O=C(O)[C@H]1CC=C[C@H](NC(=O)[C@H]2C[C@H]3C=C[C@@H]2CC3)C1,val,5,1,1,147136 +pos,POS-C037653,O=C(O)[C@H]1CCCN1,val,5,1,1,427869 +pos,POS-C037665,O=C(O)[C@H]1CN(Cc2ccccc2)C[C@H]1c1ccc(Cl)cc1,val,8,1,1,209052 +pos,POS-C037666,O=C(O)[C@H]1CSC2(CCCC2)C(=O)N1,val,5,1,1,442280 +pos,POS-C037668,O=C(O)[C@H]1Cc2ccccc2CN1,val,5,1,1,1800 +pos,POS-C037676,O=C(O)[C@H]1O[C@@H](Oc2cc(O)c3c(=O)cc(-c4ccccc4)oc3c2)[C@H](O)[C@@H](O)[C@@H]1O,val,13,1,1,305846 +pos,POS-C037681,O=C(O)c1c(C(F)(F)F)nc2ccccn12,val,8,1,1,443914 +pos,POS-C037688,O=C(O)c1c(F)cccc1-c1ncccn1,val,8,1,1,19675 +pos,POS-C037696,O=C(O)c1c[nH]c2c(ccc3cccnc32)c1=O,val,5,1,1,54358 +pos,POS-C037703,O=C(O)c1c[nH]cc(F)c1=O,val,4,1,1,429478 +pos,POS-C037704,O=C(O)c1c[nH]cc1-c1cc(Cl)c2c(c1)OCCO2,val,5,1,1,35991 +pos,POS-C037706,O=C(O)c1c[nH]cc1-c1ccccc1,val,5,1,1,448859 +pos,POS-C037709,O=C(O)c1cc(-c2c[nH]c3ccccc23)nc2ccccc12,val,5,1,1,198405 +pos,POS-C037719,O=C(O)c1cc(-c2ccccn2)nc2ccc(Br)cc12,val,5,1,1,115531 +pos,POS-C037731,O=C(O)c1cc(=O)c2ccccc2[nH]1,val,18,1,1,7412 +pos,POS-C037739,O=C(O)c1cc(C(=O)O)c2c(n1)C(=O)C(=O)c1cc(C(=O)O)[nH]c1-2,val,10,1,1,80080 +pos,POS-C037744,O=C(O)c1cc(C2CC2)c(Cl)cn1,val,8,1,1,502619 +pos,POS-C037745,O=C(O)c1cc(C2CC2)nc2c(Cl)cnn12,val,5,1,1,7654 +pos,POS-C037751,O=C(O)c1cc(Cc2ccccc2)[nH]n1,val,8,1,1,503775 +pos,POS-C037753,O=C(O)c1cc(Cl)cc2cccnc12,val,6,1,1,6343 +pos,POS-C037760,O=C(O)c1cc(F)cc2[nH]cnc12,val,6,1,1,436962 +pos,POS-C037762,O=C(O)c1cc(F)cc2cccnc12,val,8,1,1,447435 +pos,POS-C037772,O=C(O)c1cc(N2CCCC2=O)ccc1Cl,val,8,1,1,10347 +pos,POS-C037777,O=C(O)c1cc(N2CCNC2=O)ccc1F,val,8,1,1,9089 +pos,POS-C037793,O=C(O)c1cc2c(cn1)OCCC2,val,5,1,1,446600 +pos,POS-C037801,O=C(O)c1cc2cc3ccccc3nc2s1,val,7,1,1,34472 +pos,POS-C037806,O=C(O)c1cc2ccccc2n1Cc1ccncc1,val,8,1,1,83943 +pos,POS-C037819,O=C(O)c1cc2n(n1)CCO2,val,5,1,1,429902 +pos,POS-C037820,O=C(O)c1cc2nc(C3CC3)cc(C(F)(F)F)n2n1,val,8,1,1,19943 +pos,POS-C037826,O=C(O)c1ccc(-c2c[nH]c3ncc(-c4ccccc4)cc23)cc1C1CCCC1,val,5,1,1,374433 +pos,POS-C037837,O=C(O)c1ccc(-c2cnc[nH]2)cc1,val,8,1,1,8201 +pos,POS-C037840,O=C(O)c1ccc(-c2cscn2)cc1,val,8,1,1,7264 +pos,POS-C037844,O=C(O)c1ccc(-c2ncn[nH]2)cc1,val,8,1,1,559734 +pos,POS-C037845,O=C(O)c1ccc(-n2[nH]c3c(cnc4c(F)cccc43)c2=O)cc1,val,8,1,1,155740 +pos,POS-C037849,O=C(O)c1ccc(-n2cccn2)nc1,val,8,1,1,559798 +pos,POS-C037851,O=C(O)c1ccc(-n2ccnc2)cn1,val,8,1,1,559742 +pos,POS-C037857,O=C(O)c1ccc(-n2cnnc2)cc1,val,7,1,1,559778 +pos,POS-C037864,O=C(O)c1ccc(=O)n(Cc2ccccc2Cl)c1,val,8,1,1,35966 +pos,POS-C037866,O=C(O)c1ccc(C(=O)N2CCC(NC(=O)C3CCCCC3)CC2)c(F)c1,val,8,1,1,294526 +pos,POS-C037879,O=C(O)c1ccc(CN(CC2CC2)C(=O)c2ccc(Oc3ccccc3F)cc2)cc1,val,5,1,1,494664 +pos,POS-C037880,O=C(O)c1ccc(CN2CCC(CN[C@@H]3C[C@H]3c3ccccc3)CC2)cc1,val,5,1,1,357629 +pos,POS-C037890,O=C(O)c1ccc(CN2CCOCC2)c(C(F)(F)F)c1,val,8,1,1,41717 +pos,POS-C037905,O=C(O)c1ccc(Cn2cccn2)s1,val,8,1,1,445565 +pos,POS-C037908,O=C(O)c1ccc(F)c2c1CN(C(=O)C1CC=CC1)CC2,val,8,1,1,126843 +pos,POS-C037909,O=C(O)c1ccc(F)c2c1CNCC2,val,8,1,1,194 +pos,POS-C037915,O=C(O)c1ccc(N2CCC(Oc3ccc(F)cc3)CC2)nc1,val,8,1,1,166841 +pos,POS-C037920,O=C(O)c1ccc(N2CCCCC2=O)cc1,val,8,1,1,25952 +pos,POS-C037932,O=C(O)c1ccc(NC(=O)c2ccccn2)cc1,val,8,1,1,451029 +pos,POS-C037935,O=C(O)c1ccc(NCc2cc(Cl)cc(Cl)c2O)cc1O,val,5,1,1,56169 +pos,POS-C037936,O=C(O)c1ccc(Nc2cccnc2)cc1,val,6,1,1,505134 +pos,POS-C037942,O=C(O)c1ccc(Nc2nccc(Nc3cccc(C(=O)O)c3)n2)cc1,val,8,1,1,200780 +pos,POS-C037946,O=C(O)c1ccc(OC2CCNCC2)cc1,val,16,1,1,28320 +pos,POS-C037953,O=C(O)c1ccc(OCCn2ccnc2)cc1,val,5,1,1,24497 +pos,POS-C037954,O=C(O)c1ccc(Oc2ccccc2F)nc1,val,8,1,1,34722 +pos,POS-C037962,O=C(O)c1ccc2c(=O)n3c(nc2c1)CCC3,val,7,1,1,21982 +pos,POS-C037966,O=C(O)c1ccc2c(c1)CCCC(c1ccc(Cl)cc1Cl)=C2c1ccc(O[C@H]2CCN(CCCF)C2)cc1,val,6,1,1,408570 +pos,POS-C037984,O=C(O)c1ccc2ccncc2n1,val,8,1,1,444279 +pos,POS-C037987,O=C(O)c1ccc2cnccc2n1,val,5,1,1,444245 +pos,POS-C037989,O=C(O)c1ccc2cncnn12,val,5,1,1,432612 +pos,POS-C038008,O=C(O)c1ccc2scnc2c1,val,8,1,1,437072 +pos,POS-C038022,O=C(O)c1cccc(-n2cncn2)c1,val,7,1,1,559766 +pos,POS-C038024,O=C(O)c1cccc(C(=O)N2CCCC2)n1,val,8,1,1,13307 +pos,POS-C038027,O=C(O)c1cccc(C(=O)NC2CC=CCC2)c1,val,8,1,1,64878 +pos,POS-C038031,O=C(O)c1cccc(CCNS(=O)(=O)N2CCCCC2)c1,val,5,1,1,75473 +pos,POS-C038034,O=C(O)c1cccc(CN2C(=O)/C(=C(\c3ccccc3)c3ccc(Cl)cc3)c3ccccc32)c1,val,8,1,1,401595 +pos,POS-C038040,O=C(O)c1cccc(CNC(=O)c2ccc3n[nH]nc3c2)c1,val,5,1,1,84357 +pos,POS-C038048,O=C(O)c1cccc(N2CCCC(C(=O)Nc3ccccc3)C2)n1,val,8,1,1,213593 +pos,POS-C038052,O=C(O)c1cccc(N2CCN(c3ccc(F)cc3)CC2)n1,val,5,1,1,126444 +pos,POS-C038055,O=C(O)c1cccc(NC(=O)C2CC2)c1,val,8,1,1,12090 +pos,POS-C038091,O=C(O)c1cccc2nccnc12,val,5,1,1,444298 +pos,POS-C038092,O=C(O)c1cccc2nncn12,val,7,1,1,432551 +pos,POS-C038115,O=C(O)c1ccccc1NC(=O)C1CCCN1C(=O)c1ccc([N+](=O)[O-])cc1,val,5,1,1,243823 +pos,POS-C038117,O=C(O)c1ccccc1Nc1cc(Cl)ccc1C(=O)O,val,5,1,1,508774 +pos,POS-C038121,O=C(O)c1ccccc1OC1CC1,val,5,1,1,830 +pos,POS-C038125,O=C(O)c1ccccc1S(=O)(=O)N1CCCC1,val,8,1,1,15254 +pos,POS-C038128,O=C(O)c1cccn(CC(F)(F)F)c1=O,val,6,1,1,437337 +pos,POS-C038131,O=C(O)c1cccn1Cc1cccnc1,val,8,1,1,503624 +pos,POS-C038132,O=C(O)c1cccn1Cc1ccncc1,val,8,1,1,503833 +pos,POS-C038135,O=C(O)c1cccn2ccnc12,val,5,1,1,437618 +pos,POS-C038172,O=C(O)c1ccnc(NC2CCCC2)c1,val,8,1,1,15648 +pos,POS-C038175,O=C(O)c1ccnc(Oc2ccccc2F)c1,val,8,1,1,34730 +pos,POS-C038184,O=C(O)c1ccncc1N1CCCC1,val,5,1,1,2634 +pos,POS-C038203,O=C(O)c1cn(C2CC2)c2cc(N3CCC(O)(COc4ccc(N5C[C@H](CO)OC5=O)cc4F)CC3)c(F)cc2c1=O,val,4,1,1,402305 +pos,POS-C038209,O=C(O)c1cn(C2CCN(c3nc4ccccc4s3)C2)nn1,val,5,1,1,59745 +pos,POS-C038210,O=C(O)c1cn(C2CCOC2)cn1,val,8,1,1,501514 +pos,POS-C038214,O=C(O)c1cn(CC2CCCCN2)cc1C(F)(F)F,val,8,1,1,505864 +pos,POS-C038227,O=C(O)c1cn[nH]c1-c1ccc(F)c(Cl)c1,val,8,1,1,6297 +pos,POS-C038241,O=C(O)c1cnc(-c2ccccc2F)s1,val,8,1,1,447480 +pos,POS-C038247,O=C(O)c1cnc(Cc2ccc(F)cc2)s1,val,8,1,1,20092 +pos,POS-C038270,O=C(O)c1cnc2ncc(Cl)cn12,val,8,1,1,432248 +pos,POS-C038281,O=C(O)c1cncc2c(C(F)(F)F)cccc12,val,6,1,1,504828 +pos,POS-C038286,O=C(O)c1cncn1-c1ccccc1Cl,val,7,1,1,6749 +pos,POS-C038293,O=C(O)c1cnn(-c2ccccn2)c1,val,8,1,1,559758 +pos,POS-C038307,O=C(O)c1cnn2c1NCC2,val,5,1,1,430150 +pos,POS-C038313,O=C(O)c1cnn2ccncc12,val,5,1,1,432563 +pos,POS-C038317,O=C(O)c1cnnn1-c1ccccc1,val,8,1,1,559704 +pos,POS-C038318,O=C(O)c1cnnn1-c1ccccc1Cl,val,8,1,1,559420 +pos,POS-C038320,O=C(O)c1coc(-c2ccccc2)n1,val,8,1,1,7404 +pos,POS-C038333,O=C(O)c1csc(-c2cnccn2)n1,val,5,1,1,437000 +pos,POS-C038336,O=C(O)c1csc(C2CC2)n1,val,4,1,1,433306 +pos,POS-C038339,O=C(O)c1csc(CCNC(=O)C2CC=CCC2)n1,val,5,1,1,451896 +pos,POS-C038341,O=C(O)c1csc(CCNC(=O)c2ccccn2)n1,val,5,1,1,22719 +pos,POS-C038345,O=C(O)c1csc(Cc2ccccc2)n1,val,8,1,1,20943 +pos,POS-C038354,O=C(O)c1csc2ncc(Cl)cc12,val,5,1,1,502203 +pos,POS-C038364,O=C(O)c1nc(-c2ccccc2)oc1C1CC1,val,8,1,1,37517 +pos,POS-C038382,O=C(O)c1nccc2occc12,val,8,1,1,437149 +pos,POS-C038383,O=C(O)c1ncccc1-n1ncc2ccccc21,val,5,1,1,54952 +pos,POS-C038404,O=C(O)c1nn(-c2ccccc2)c2c1CCC2,val,6,1,1,38486 +pos,POS-C038412,O=C(O)c1nnn(-c2ccc(Cl)cc2)c1-c1ccncc1,val,5,1,1,80608 +pos,POS-C038423,O=C(O)c1sc(-c2ccccc2)nc1C(F)F,val,8,1,1,19606 +pos,POS-C038440,O=C(OC1CCCC1)N1CCN(C2CC2)CC1Cc1ccccc1,val,8,1,1,540495 +pos,POS-C038446,O=C(OCC#CCSc1nc2ccccc2s1)c1ccco1,val,8,1,1,116761 +pos,POS-C038447,O=C(OCC(=O)N1CCN(c2ccc(F)cc2)CC1)c1cncc(Br)c1,val,5,1,1,472296 +pos,POS-C038448,O=C(OCC(=O)c1cccc2ccccc12)c1cccc(N2C(=O)C3CC=CCC3C2=O)c1,val,3,1,1,390769 +pos,POS-C038452,O=C(OCC12OC1C=CC(OC(=O)c1ccccc1)C2O)c1ccccc1,val,8,1,1,306078 +pos,POS-C038465,O=C(OCOC(=O)[C@H]1CCCN1C(=O)CCCCC(=O)N1CCC[C@@H]1C(=O)OCOC(=O)OC1CCOCC1)OC1CCOCC1,val,8,1,1,407152 +pos,POS-C038467,O=C(OC[C@H]1O[C@@H](Oc2c(-c3cc(O)c(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@H]1O)c1cc(O)c(O)c(O)c1,val,8,1,1,397857 +pos,POS-C038483,O=C(OCc1ccccc1)[C@@H]1C[C@@H](O)CN1C(=O)OCc1ccccc1,val,5,1,1,285968 +pos,POS-C038486,O=C(OCc1ccccc1)c1cccc(-c2nnc(-c3ccccc3)o2)c1,val,8,1,1,328356 +pos,POS-C038500,O=C(O[C@H]1CN2CCC1CC2)N1CCc2ccccc2[C@@H]1c1ccccc1,val,37,1,1,355740 +pos,POS-C038502,O=C(Oc1c(-c2ccccc2)c(=O)n2c3c(cccc13)CCC2)c1ccccc1,val,8,1,1,373479 +pos,POS-C038509,O=C(Oc1ccc(NC2=NS(=O)(=O)c3ccccc32)cc1)c1cccnc1,val,8,1,1,238993 +pos,POS-C038530,O=C(c1[nH]nc2c(=O)[nH]cnc12)N(Cc1ccccc1F)C1CC1,val,5,1,1,120826 +pos,POS-C038535,O=C(c1c(F)cccc1Cl)N1CCC(CSCc2ccco2)CC1,val,4,1,1,212383 +pos,POS-C038537,O=C(c1c(F)cccc1Cl)N1CCN(CC(O)c2ccco2)CC1,val,8,1,1,170083 +pos,POS-C038538,O=C(c1c(F)cccc1F)N1CC(COc2cccnc2)C1,val,8,1,1,120333 +pos,POS-C038539,O=C(c1c(F)cccc1F)N1CCN(c2ncc(Cl)s2)CC1,val,8,1,1,57191 +pos,POS-C038545,O=C(c1c[nH]c2cc([N+](=O)[O-])ccc12)N1CCc2nc[nH]c2C1,val,5,1,1,86220 +pos,POS-C038552,O=C(c1cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2CN2CCOCC2)OCO3)n2c1CCCC2)N(c1ccccc1)c1ccc(O)cc1,val,8,1,1,421545 +pos,POS-C038557,O=C(c1cc(-c2ccccc2)on1)N1CCC(COc2ccc(F)cn2)C1,val,5,1,1,481780 +pos,POS-C038558,O=C(c1cc(-c2ccccc2)on1)N1CCC(CSCc2ccco2)CC1,val,5,1,1,313215 +pos,POS-C038576,O=C(c1cc(=O)c2ccccc2[nH]1)N1CCN(c2cccc(C(F)(F)F)c2)CC1,val,8,1,1,305046 +pos,POS-C038585,O=C(c1cc(C2CC2)[nH]n1)N1CC2CN(c3ncccn3)CC2C1,val,8,1,1,525176 +pos,POS-C038588,O=C(c1cc(C2CC2)ncn1)N1CCN(c2ncccn2)CC1,val,8,1,1,518380 +pos,POS-C038600,O=C(c1cc(Cl)sc1Cl)N1CCN(c2nc3c(F)cc(F)cc3s2)CC1,val,5,1,1,116218 +pos,POS-C038602,O=C(c1cc(F)c(Cl)cc1F)N1CCCCC1c1ncon1,val,5,1,1,57174 +pos,POS-C038604,O=C(c1cc(F)cc(F)c1)N1CCC(c2nncn2C2CC2)CC1,val,8,1,1,170571 +pos,POS-C038622,O=C(c1cc2cc(Cl)ccc2[nH]1)N1CCCCC1c1ncc[nH]1,val,8,1,1,467435 +pos,POS-C038624,O=C(c1cc2ccc(Cl)cc2[nH]1)N1CC(C2CCOC2)C1,val,5,1,1,129493 +pos,POS-C038625,O=C(c1cc2ccc(OC(F)(F)F)cc2[nH]1)N1CC2CCC1C2,val,5,1,1,123059 +pos,POS-C038627,O=C(c1cc2ccccc2[nH]1)N1CC(Cn2cc(Cl)cn2)C1,val,8,1,1,122740 +pos,POS-C038641,O=C(c1cc2ccccn2c1)N1CCCC(Oc2ncc(Br)cn2)C1,val,5,1,1,205527 +pos,POS-C038643,O=C(c1cc2n(n1)C(C(F)(F)F)CC(c1ccc(Br)cc1)N2)N1CCCCC1,val,5,1,1,251194 +pos,POS-C038650,O=C(c1cc[nH]c(=O)c1)N1CCC(Cc2ccc(F)cc2)C1,val,5,1,1,166776 +pos,POS-C038651,O=C(c1ccc(-c2c(Cl)cccc2Cl)o1)N1CC2CC(C1)c1cccc(=O)n1C2,val,5,1,1,328858 +pos,POS-C038654,O=C(c1ccc(-c2cccc(Cl)c2)cc1)N1CC(n2cc(COc3ccccc3)nn2)C1,val,8,1,1,373872 +pos,POS-C038657,O=C(c1ccc(-c2ccccc2)cc1)N1CC2CC3CC2C1C3O,val,5,1,1,541956 +pos,POS-C038662,O=C(c1ccc(-c2ccsc2)cc1)N1CCCN(C2CCOC2)CC1,val,5,1,1,483762 +pos,POS-C038663,O=C(c1ccc(-c2ccsc2)cc1)N1CCc2ncncc2C1,val,5,1,1,202213 +pos,POS-C038667,O=C(c1ccc(-c2n[nH]c(C3CC3)n2)cc1)N1CCOCC1CCO,val,8,1,1,225710 +pos,POS-C038681,O=C(c1ccc(=O)[nH]c1)N1CCN2C(=O)NCC2C1,val,5,1,1,27047 +pos,POS-C038687,O=C(c1ccc(Br)cc1)N1CCc2ccccc2C1,val,5,1,1,515740 +pos,POS-C038688,O=C(c1ccc(Br)cc1)N1CCc2nc[nH]c2C1,val,5,1,1,37592 +pos,POS-C038691,O=C(c1ccc(Br)o1)N(CCc1cccs1)C1CC1,val,5,1,1,60171 +pos,POS-C038703,O=C(c1ccc(C(F)(F)F)cc1)N1CCN(c2nnc3ccccn23)CC1,val,7,1,1,203657 +pos,POS-C038709,O=C(c1ccc(C(F)(F)F)nc1)N1CCC(Cn2nc(-c3ccccc3)ccc2=O)CC1,val,8,1,1,349762 +pos,POS-C038720,O=C(c1ccc(COc2ccc(Br)cc2)cc1)N1CCCC1,val,8,1,1,208607 +pos,POS-C038733,O=C(c1ccc(Cl)cc1Cl)N1CC(Oc2ccncc2)C1,val,8,1,1,83095 +pos,POS-C038737,O=C(c1ccc(Cn2cc(Br)cn2)o1)N1N=C(C(F)F)CC1(O)C(F)F,val,5,1,1,55882 +pos,POS-C038740,O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)(C2CCCCN2)C1,val,16,1,1,310469 +pos,POS-C038744,O=C(c1ccc(F)cc1)N1CCC(c2nc3ccccc3o2)CC1,val,7,1,1,243436 +pos,POS-C038746,O=C(c1ccc(F)cc1)N1CCCC(c2nnc(Cc3ccc(F)cc3)o2)C1,val,5,1,1,306555 +pos,POS-C038751,O=C(c1ccc(F)cc1)N1CCc2nc(COc3ccccc3)oc2C1,val,5,1,1,276479 +pos,POS-C038757,O=C(c1ccc(N2C(=O)CCC2=O)cc1)N1CCC(Oc2nccc(C(F)(F)F)n2)CC1,val,5,1,1,306671 +pos,POS-C038758,O=C(c1ccc(N2CCCCS2(=O)=O)cc1)N1CCOCC1,val,8,1,1,106074 +pos,POS-C038761,O=C(c1ccc(N2CCOCC2)cc1)N1CC(Cn2ccnn2)C1,val,13,1,1,184670 +pos,POS-C038765,O=C(c1ccc(NC2=NC3CS(=O)(=O)CC3S2)cc1)N1CCN(c2ccccn2)CC1,val,8,1,1,316198 +pos,POS-C038767,O=C(c1ccc(NCC2CC2)nc1)N1CCCCC1c1nnc2n1CCCC2,val,5,1,1,324469 +pos,POS-C038786,O=C(c1ccc(OCC2CCCN(C(=O)c3ccc(F)c(F)c3)C2)cc1)N1CCOCC1,val,8,1,1,366978 +pos,POS-C038808,O=C(c1ccc2c(c1)OCO2)N1CCC(Nc2cccnc2)C1,val,8,1,1,167746 +pos,POS-C038811,O=C(c1ccc2c(c1)OCO2)N1CCCN(C2CCSCC2)CC1,val,8,1,1,230993 +pos,POS-C038817,O=C(c1ccc2c(c1)OCO2)N1CCn2c(nnc2-c2ccccc2)C1,val,8,1,1,242142 +pos,POS-C038825,O=C(c1ccc2ccccc2c1)c1nn(-c2ccccc2)c2nc(=O)cc(-c3ccccc3)n12,val,4,1,1,397406 +pos,POS-C038831,O=C(c1ccc2n[nH]nc2c1)N1CCCC(n2cc(CO)nn2)C1,val,5,1,1,97643 +pos,POS-C038836,O=C(c1ccc2nccnc2c1)N1CC2(CC(c3ccccc3)C2)C1,val,5,1,1,306918 +pos,POS-C038843,O=C(c1ccc2nnc(C(F)F)n2c1)N1CCC1c1ccc(Cl)cc1,val,5,1,1,157227 +pos,POS-C038845,O=C(c1ccc2nnnn2c1)N1CCCC1Cc1ccccc1,val,5,1,1,523094 +pos,POS-C038850,O=C(c1ccc[nH]c1=O)N1CCCC(c2ccn[nH]2)C1,val,5,1,1,510172 +pos,POS-C038852,O=C(c1cccc(-c2ccc(N3CCCCCC3)nc2)c1)N1CCC2(CC1)OCCO2,val,7,1,1,380666 +pos,POS-C038859,O=C(c1cccc(Br)c1)N1CCC(n2ccnn2)CC1,val,10,1,2,62717 +pos,POS-C038864,O=C(c1cccc(C(F)(F)F)c1)N1CCN(c2nc(CN3CCOCC3)cs2)CC1,val,5,1,1,288922 +pos,POS-C038875,O=C(c1cccc(I)c1)N1CCN(c2ccccn2)CC1,val,8,1,1,462152 +pos,POS-C038889,O=C(c1cccc2[nH]ccc12)N1CCCC1c1nc(-c2cccc(Cl)c2)no1,val,8,1,1,303993 +pos,POS-C038898,O=C(c1cccc2ccccc12)N1CCN(Cc2nnnn2-c2cccc(F)c2)CC1,val,8,1,1,349852 +pos,POS-C038901,O=C(c1ccccc1)C1CCN(C(=O)c2nnn(-c3ccccc3)c2-n2cccc2)CC1,val,5,1,1,375165 +pos,POS-C038904,O=C(c1ccccc1)N1CC2CC1(C(=O)O)C2,val,8,1,1,40793 +pos,POS-C038910,O=C(c1ccccc1)N1CCCc2ccc(NS(=O)(=O)C3CCCCC3)cc21,val,8,1,1,340913 +pos,POS-C038920,O=C(c1ccccc1)c1ccccc1NC(=O)[C@@H]1CCCN1Cc1ccccc1,val,8,1,1,375544 +pos,POS-C038922,O=C(c1ccccc1-n1cnnn1)N1CCN(c2ccccc2)CC1,val,8,1,1,211964 +pos,POS-C038926,O=C(c1ccccc1Br)N1CCN(c2ccc(N3CCCCC3)nn2)CC1,val,6,1,1,291528 +pos,POS-C038929,O=C(c1ccccc1C(F)(F)F)N1CCC(N2CC(=O)N(C3CC3)C2=O)CC1,val,8,1,1,251760 +pos,POS-C038938,O=C(c1ccccc1Cl)c1nccc2c1[nH]c1ccccc12,val,8,1,1,198155 +pos,POS-C038943,O=C(c1ccccc1O)N1CCC(c2ccco2)C1,val,5,1,1,91536 +pos,POS-C038947,O=C(c1ccccc1S(=O)(=O)C(F)F)N(CCc1cccs1)C1CC1,val,5,1,1,467497 +pos,POS-C038952,O=C(c1ccccn1)N1CCSC(c2cccs2)CC1,val,5,1,1,457461 +pos,POS-C038956,O=C(c1cccnc1)N1CC(S(=O)(=O)C2CCCCC2)C1,val,8,1,1,459615 +pos,POS-C038964,O=C(c1ccco1)N(CCc1cccs1)C1CCOCC1,val,5,1,1,140789 +pos,POS-C038969,O=C(c1ccco1)N1CCN(C(=O)c2cc3ccccc3o2)CC1,val,8,1,1,204476 +pos,POS-C038971,O=C(c1ccco1)N1CCN(c2ccc3cc(S(=O)(=O)N4CCCC4)ccc3n2)CC1,val,8,1,1,338319 +pos,POS-C038976,O=C(c1ccco1)N1CCN(c2ncncc2-c2nc(-c3ccccc3F)no2)CC1,val,8,1,1,304239 +pos,POS-C038982,O=C(c1cccs1)N(Cc1ccc(-c2cccc(C(F)(F)F)c2)o1)C1CCS(=O)(=O)C1,val,5,1,1,485806 +pos,POS-C038983,O=C(c1cccs1)N1CC(c2nc(-c3ccccc3)no2)C1,val,8,1,1,119348 +pos,POS-C038986,O=C(c1cccs1)N1CCCC(c2n[nH]c(C3CC3)n2)C1,val,15,1,1,101169 +pos,POS-C038987,O=C(c1cccs1)N1CCCN(C2CCSCC2)CC1,val,8,1,1,514825 +pos,POS-C038988,O=C(c1cccs1)N1CCCSCC1CN1CCCCC1,val,8,1,1,152696 +pos,POS-C038989,O=C(c1cccs1)N1CCN(C(=O)C2CC2c2cccs2)CC1,val,5,1,1,523778 +pos,POS-C038990,O=C(c1cccs1)N1CCN(C(=O)N2CCCCCC2)CC1,val,8,1,1,150573 +pos,POS-C038999,O=C(c1ccn[nH]1)N1CCN(c2ncc(Cl)cc2Cl)CC1,val,5,1,1,39325 +pos,POS-C039004,O=C(c1ccnc(OC2CCOC2)c1)N1CCC(Oc2cnccn2)CC1,val,8,1,1,260443 +pos,POS-C039007,O=C(c1ccnc(OCC(F)F)c1)N1CCN(C(=O)N2CCOCC2)CC1,val,8,1,1,186089 +pos,POS-C039008,O=C(c1ccnc2nc(CC3CC3)[nH]c12)N1CCOCC12CCC2,val,8,1,1,225213 +pos,POS-C039011,O=C(c1ccncc1)N1CC(Cn2cc(Br)cn2)C1,val,5,1,1,39220 +pos,POS-C039015,O=C(c1ccncc1)N1c2ccccc2Sc2ccccc21,val,8,1,1,198466 +pos,POS-C039026,O=C(c1ccoc1)N1CCN(C2CCS(=O)(=O)CC2)CC1,val,10,1,2,75499 +pos,POS-C039028,O=C(c1ccoc1)N1CCN(c2ccc(C(F)(F)F)nn2)CC1,val,8,1,1,509386 +pos,POS-C039030,O=C(c1ccsc1)N(Cc1ccoc1)Cc1cccs1,val,5,1,1,86370 +pos,POS-C039031,O=C(c1ccsc1)N(Cc1ccsc1)Cc1ccccn1,val,8,1,1,121371 +pos,POS-C039040,O=C(c1ccsc1)N1CCCCC1CCN1CCOCC1,val,7,1,1,521119 +pos,POS-C039062,O=C(c1cnc2[nH]c(=O)[nH]c(=O)c2c1)N1Cc2ccccc2C(c2ccccc2)C1,val,8,1,1,348247 +pos,POS-C039066,O=C(c1cnc2ccccc2n1)N(Cc1ccsc1)C1CC1,val,5,1,1,162498 +pos,POS-C039067,O=C(c1cnc2ccccc2n1)N1CC2CN(c3nccc(C(F)(F)F)n3)CC2C1,val,8,1,1,537400 +pos,POS-C039079,O=C(c1cncc(Br)c1)N1CCC(COc2ccc(F)cn2)C1,val,8,1,1,122304 +pos,POS-C039081,O=C(c1cncc(Br)c1)N1CCN(C(=O)c2cc(-c3ccncc3)n[nH]2)CC1,val,5,1,1,242442 +pos,POS-C039091,O=C(c1cnccn1)N1CC(Cn2cc(Br)cn2)C1,val,5,1,1,449207 +pos,POS-C039094,O=C(c1cnccn1)N1CCCC1c1nc(-c2cccc(C(F)(F)F)c2)no1,val,5,1,1,471904 +pos,POS-C039101,O=C(c1cnn2c1CCCC2)N1CCC(n2ccc(C(F)(F)F)n2)CC1,val,8,1,1,179050 +pos,POS-C039115,O=C(c1coc(C2CCOCC2)n1)N1CCCc2ccc(F)cc21,val,8,1,1,473627 +pos,POS-C039127,O=C(c1csnn1)N(CCC1CC2CCC1C2)C1CC1,val,8,1,1,108920 +pos,POS-C039145,O=C(c1nc2nc(-c3ccco3)cc(C(F)(F)F)n2n1)N1CCN(c2ccccn2)CC1,val,5,1,1,481401 +pos,POS-C039156,O=C(c1ncn(-c2ccccc2)n1)N1CCC(Cc2ccccc2)CC1,val,16,1,1,313456 +pos,POS-C039165,O=C(c1nnc(N2CCC3(CCOC3)C2)n1CCc1ccccc1)N1CCCC1,val,8,1,1,344615 +pos,POS-C039175,O=C(c1noc2c1CCCC2)N1CCn2c(Cc3cccc(Br)c3)nnc2C1,val,5,1,1,281188 +pos,POS-C039178,O=C1/C(=C/c2cc(O)c(O)c(O)c2)Oc2cc(O)cc(O)c21,val,5,1,1,81885 +pos,POS-C039186,O=C1/C(=C/c2ccc(O)cc2)Oc2cc(O)ccc21,val,5,1,1,81432 +pos,POS-C039191,O=C1/C(=C/c2ccncc2)CCC/C1=C\c1ccncc1,val,24,1,1,203873 +pos,POS-C039192,O=C1/C(=C\c2ccccc2)C(NC2CCCCC2)c2ccccc21,val,5,1,1,336872 +pos,POS-C039198,O=C1C(CC[S+]([O-])c2ccccc2)C(=O)N(c2ccccc2)N1c1ccccc1,val,13,1,1,349166 +pos,POS-C039202,O=C1C(N2CCC(Oc3ncc(Cl)cn3)CC2)CCN1C1CC1,val,8,1,1,144875 +pos,POS-C039207,O=C1C(NC(=O)C2(c3ccc(F)cc3)CCOCC2)CCN1c1ccc(Cl)c(F)c1,val,5,1,1,332278 +pos,POS-C039226,O=C1C=C(NNC(=O)c2ccccc2Br)CCC1,val,8,1,1,39104 +pos,POS-C039234,O=C1C=CN(c2c(F)cc(N3C[C@H](CNc4ccon4)OC3=O)c(F)c2F)CC1,val,8,1,1,201770 +pos,POS-C039237,O=C1CC(C(=O)N2CCCC2c2ccc(Cl)cc2)CCN1,val,5,1,1,136675 +pos,POS-C039242,O=C1CC(C(=O)NCCCN2CCCC2=O)=NN1,val,5,1,1,17598 +pos,POS-C039247,O=C1CC(C(=O)O)c2ccccc2N1,val,5,1,1,9842 +pos,POS-C039252,O=C1CC(CNS(=O)(=O)c2cccc(C(F)(F)F)c2)CN1Cc1ccc(F)cc1,val,8,1,1,245455 +pos,POS-C039255,O=C1CC(Cc2ccc(C(=O)N3CCC[C@@H]3CO)cc2)C(=O)N1,val,5,1,1,524668 +pos,POS-C039266,O=C1CC(c2ccc(N3CCOCC3)cc2)(c2ccsc2)NC(=O)C1Sc1ccccc1Cl,val,5,1,1,374837 +pos,POS-C039272,O=C1CC(c2ccccc2)Cc2[nH]c(=O)c(-c3ccccc3)c(O)c21,val,5,1,1,304577 +pos,POS-C039275,O=C1CC(c2ccccc2)Oc2cc(O)ccc21,val,5,1,1,84563 +pos,POS-C039284,O=C1CC(c2noc(-c3ccco3)n2)CN1Cc1ccccc1,val,8,1,1,466174 +pos,POS-C039295,O=C1CC2(CCN(C(=O)c3cnccn3)C2)Oc2ccccc21,val,5,1,1,466198 +pos,POS-C039300,O=C1CC2Sc3ccccc3N=C2N(Cc2ccccc2)N1,val,5,1,1,162533 +pos,POS-C039301,O=C1CC2Sc3ccccc3N=C2N1Cc1c(Cl)cccc1Cl,val,13,1,1,465524 +pos,POS-C039319,O=C1CCC(N2Cc3cc(O)ccc3C2=O)C(=O)N1,val,5,1,1,38697 +pos,POS-C039337,O=C1CCCC(Cc2nc(COc3ccc(Cl)c(F)c3)no2)N1,val,5,1,1,89199 +pos,POS-C039353,O=C1CCCCN1c1cccc(NS(=O)(=O)c2ccc3c(c2)CCCC3)c1,val,8,1,1,317683 +pos,POS-C039355,O=C1CCCN1CC(=O)N1N=C2CCCCC2C12CCCCC2,val,16,1,1,235856 +pos,POS-C039372,O=C1CCC[C@@H]2[C@H]3CCC[N+]4([O-])CCC[C@H](CN12)[C@@H]34,val,7,1,1,113537 +pos,POS-C039374,O=C1CCC[C@H](C(=O)N2CCN(c3cccc(F)c3F)CC2)N1,val,5,1,1,137194 +pos,POS-C039380,O=C1CCC[C@H](C(=O)Nc2ccc(Cl)cc2OC(F)F)N1,val,5,1,1,39372 +pos,POS-C039390,O=C1CCCc2cc(NCc3ccn(-c4ccccc4)n3)ccc2N1,val,8,1,1,282883 +pos,POS-C039395,O=C1CCN(CC(=O)NC2CCCc3ccccc32)CCN1,val,8,1,1,470260 +pos,POS-C039398,O=C1CCOCCN1CCN1CCCC(COc2ncccn2)C1,val,5,1,1,196016 +pos,POS-C039401,O=C1CC[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(=O)O)N1,val,5,1,1,146900 +pos,POS-C039408,O=C1CCc2c(Oc3ccc4c(c3)[C@@H]3[C@H](O4)[C@H]3c3nc4ccc(C(F)(F)F)cc4[nH]3)ccnc2N1,val,8,1,1,494520 +pos,POS-C039409,O=C1CCc2cc(C(=O)N3CCOc4cccc(F)c4C3)c(F)cc2N1,val,5,1,1,241179 +pos,POS-C039413,O=C1CCc2cc(CC(=O)N[C@@H]3CC(Cn4cccn4)C[C@H]3O)ccc2N1,val,5,1,1,293285 +pos,POS-C039423,O=C1CN(/N=C/c2ncc(-c3ccc(Br)cc3)o2)C(=O)N1,val,5,1,1,54498 +pos,POS-C039432,O=C1CN(C(=O)c2ccc3cc[nH]c3c2)CCCN1,val,5,1,1,63963 +pos,POS-C039461,O=C1CN(c2ncc(Br)cn2)CCN1Cc1ccccc1,val,5,1,1,89080 +pos,POS-C039471,O=C1CNC(=O)N1C1CN(c2ncc(Br)cn2)C1,val,10,1,1,0 +pos,POS-C039477,O=C1COCC(CC2CN(C(=O)Cn3ccc4ccccc43)c3ccccc32)N1,val,5,1,1,492025 +pos,POS-C039482,O=C1COc2cc(S(=O)(=O)N3CCCC3C(=O)N3CCOCC3)c(Cl)cc2N1,val,5,1,1,469022 +pos,POS-C039484,O=C1COc2ccc(C(=O)N3CCCCC3)cc2N1,val,7,1,1,66521 +pos,POS-C039493,O=C1CSC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)=N1,val,8,1,1,61048 +pos,POS-C039498,O=C1CSc2ccc(S(=O)(=O)N3CCC(C(=O)NC4CC4)CC3)cc2N1,val,5,1,1,184026 +pos,POS-C039501,O=C1C[C@@H](c2ccc(O)c(O)c2)Oc2cc(O)ccc21,val,5,1,1,84755 +pos,POS-C039506,O=C1C[C@@H]2OCC=C3CN4CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46,val,6,1,1,313028 +pos,POS-C039510,O=C1Cc2c(C(=O)N3CCCCCC3)ccnc2N1,val,5,1,1,68732 +pos,POS-C039512,O=C1Cc2c([nH]c3ccc(Br)cc23)-c2ccccc2N1,val,5,1,1,116136 +pos,POS-C039517,O=C1Cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc2N1,val,26,1,1,310379 +pos,POS-C039519,O=C1Cc2cc(S(=O)(=O)NCCC(c3ccccc3)c3ccccc3)cc3c2N1CCC3,val,5,1,1,495705 +pos,POS-C039527,O=C1NC(=NCc2cccs2)S/C1=C\c1ccc2ncccc2c1,val,8,1,1,199353 +pos,POS-C039529,O=C1NC(=O)/C(=C/c2ccc3nccc(-c4ccncc4)c3c2)S1,val,4,1,1,198194 +pos,POS-C039530,O=C1NC(=O)/C(=C\c2c[nH]c(=O)c(-c3ccc(N4CCNCC4)nc3)c2)S1,val,3,1,1,208034 +pos,POS-C039537,O=C1NC(=O)C2(CCCN(C(=O)C3CCC(F)(F)CC3)C2)N1,val,5,1,1,73046 +pos,POS-C039541,O=C1NC(=O)[C@@H]2CN(C(=O)NCC3CCCCC3(F)F)C[C@H]12,val,5,1,1,73051 +pos,POS-C039543,O=C1NC(CCSc2ccc(Cl)cc2)Oc2ccccc21,val,5,1,1,120305 +pos,POS-C039547,O=C1NC(Cc2c[nH]c3ccccc23)C(=O)NC1Cc1cnc[nH]1,val,5,1,1,168799 +pos,POS-C039555,O=C1NC2=C(C(=O)N(CC3CCCO3)C2)C(c2ccccc2Cl)N1,val,10,1,1,170213 +pos,POS-C039567,O=C1NCCCC1N1CCN(c2ccc(C(F)(F)F)cn2)CC1,val,8,1,1,102337 +pos,POS-C039569,O=C1NCCCC1N1CCOC(C(=O)N2CCSCC2)C1,val,8,1,1,78688 +pos,POS-C039581,O=C1NCCCn2cc(S(=O)(=O)N(Cc3ccccc3)c3ccccc3)cc21,val,8,1,1,486835 +pos,POS-C039582,O=C1NCCCn2cc(S(=O)(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)cc21,val,8,1,1,255161 +pos,POS-C039583,O=C1NCCCn2cc(S(=O)(=O)NCc3ccc(OC(F)(F)F)cc3)cc21,val,8,1,1,126250 +pos,POS-C039601,O=C1NCCSc2c1sc1ccc(O)cc21,val,5,1,1,505092 +pos,POS-C039608,O=C1NCN(c2ccccc2)C12CCN(CCCC(c1ccc(F)cc1)c1ccc(F)cc1)CC2,val,8,1,1,402605 +pos,POS-C039618,O=C1N[C@@H](Cc2ccccc2)CN2CCCC[C@@H]12,val,8,1,1,105643 +pos,POS-C039626,O=C1Nc2cc(Cl)ccc2C12CCNCC2,val,11,1,2,24994 +pos,POS-C039627,O=C1Nc2cc3[nH]nc(-c4ccncc4)c3cc2CN1Cc1ccccc1,val,4,1,1,304431 +pos,POS-C039635,O=C1Nc2ccccc2/C1=C/c1ccccn1,val,5,1,1,55607 +pos,POS-C039637,O=C1Nc2ccccc2C1C1CCN(C(=O)C2CC(=O)N(c3ccc4c(c3)CCC4)C2)CC1,val,8,1,1,392690 +pos,POS-C039638,O=C1Nc2ccccc2C1C1CCN(C(=O)c2cccc(N3C(=O)c4ccccc4C3=O)c2)CC1,val,5,1,1,397626 +pos,POS-C039641,O=C1Nc2ccccc2C2(CCN(C[C@H](Cc3ccccc3)Nc3nc4ccc(F)cc4s3)CC2)N1,val,8,1,1,398382 +pos,POS-C039643,O=C1Nc2ccccc2CCC1N1CCN(C(=O)c2cccc(Cl)c2)CC1,val,8,1,1,312252 +pos,POS-C039645,O=C1Nc2nc(-c3c(O)cccc3OCC3CC3)cc([C@@H]3CCCNC3)c2CO1,val,8,1,1,339706 +pos,POS-C039648,O=C1OC(CN2CCOCC2)CN1/N=C/c1ccc([N+](=O)[O-])o1,val,5,1,1,46195 +pos,POS-C039661,O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2cccc3cccc1c23,val,4,1,1,361464 +pos,POS-C039666,O=C1OCC(c2ccccc2)=C1Cc1ccccc1,val,5,1,1,160454 +pos,POS-C039668,O=C1OCCC1Sc1nc2ccccc2n1Cc1ccccc1,val,8,1,1,203968 +pos,POS-C039673,O=C1OCCN1C1CCN(c2ncc(C(F)(F)F)cc2Cl)C1,val,8,1,1,39377 +pos,POS-C039674,O=C1OCCN1C1CCN(c2ncnc3ccc(Cl)cc23)C1,val,6,1,1,89550 +pos,POS-C039679,O=C1[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C(=O)N1CCCCN1CCN(c2ncccn2)CC1,val,26,1,1,325343 +pos,POS-C039683,O=C1[C@H]2CCCC[C@H]2C(=O)N1CCCCN1CCN(c2nsc3ccccc23)CC1,val,10,1,1,493144 +pos,POS-C039688,O=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3SCc3c2ccc(F)c3F)[C@@H]2COCCN12,val,8,1,1,548485 +pos,POS-C039693,O=C1c2c(O)cc(O)cc2O[C@H](c2ccc(O)c(O)c2)[C@H]1c1c(O)cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc12,val,8,1,1,404914 +pos,POS-C039706,O=C1c2ccccc2C(=O)N1CC(=O)N1CCCc2ccccc21,val,8,1,1,241693 +pos,POS-C039712,O=C1c2ccccc2C(=O)N1CCn1ccc(-c2cccnc2)n1,val,8,1,1,200675 +pos,POS-C039713,O=C1c2ccccc2C(=O)N1CCn1nc(C2CC2)ccc1=O,val,8,1,1,466150 +pos,POS-C039723,O=C1c2ccccc2C(Cc2ccncc2)(Cc2ccncc2)c2ccccc21,val,5,1,1,383339 +pos,POS-C039724,O=C1c2ccccc2C(O)(Cc2ccccc2)N1C1CCCCC1,val,8,1,1,316447 +pos,POS-C039734,O=Cc1c[nH]c2ccccc12,val,5,1,1,444804 +pos,POS-C039741,O=Nc1c(-c2c(O)[nH]c3ccc(F)cc23)[nH]c2ccccc12,val,5,1,1,115996 +pos,POS-C039744,O=Nc1c2[nH]c3ccccc3nc-2c2ccccc12,val,5,1,1,460567 +pos,POS-C039746,O=P1(N(CCCl)CCCl)OCCCN1CCCl,val,5,1,1,443454 +pos,POS-C039752,O=S(=O)(C1CC1)N1CCCN(Cc2csc(C3CCCC3)n2)CC1,val,8,1,1,196469 +pos,POS-C039773,O=S(=O)(CCC1CCOC1)NC1CCCC12CCOCC2,val,5,1,1,515390 +pos,POS-C039778,O=S(=O)(CCO)c1ccc(CNC2CCC23CCC3)cc1,val,8,1,1,464223 +pos,POS-C039787,O=S(=O)(CCn1cc(C2CC2)nn1)C1CCCCC1,val,8,1,1,51990 +pos,POS-C039788,O=S(=O)(CCn1cc(C2CC2)nn1)c1ccccc1,val,8,1,1,43497 +pos,POS-C039791,O=S(=O)(Cc1cc(F)ccc1F)Nc1ccn2nccc2c1,val,5,1,1,56371 +pos,POS-C039793,O=S(=O)(Cc1ccc(Br)cc1)NCCCN1CCOCC1,val,5,1,1,76389 +pos,POS-C039799,O=S(=O)(Cc1cccc(Cl)c1)N1CCC(COc2ccc(F)cn2)C1,val,8,1,1,170091 +pos,POS-C039814,O=S(=O)(N1CCCC1)N1CCN(c2ccc(Cl)cc2)CC1,val,5,1,1,75079 +pos,POS-C039815,O=S(=O)(N1CCCC1)N1CCN(c2ccccc2F)CC1,val,8,1,1,75205 +pos,POS-C039828,O=S(=O)(NC1CCCCC1NS(=O)(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1,val,5,1,1,215963 +pos,POS-C039837,O=S(=O)(NC1CCN(c2nccs2)C1)c1ccccc1,val,8,1,1,451727 +pos,POS-C039838,O=S(=O)(NC1CCNC12CCC2)c1ccnn1CC1CCC1,val,8,1,1,113857 +pos,POS-C039839,O=S(=O)(NC1CCNCC1)c1cc(S(=O)(=O)c2ccccc2)ccc1C(F)(F)F,val,4,1,1,212924 +pos,POS-C039846,O=S(=O)(NCC(c1ccsc1)N1CCc2ccccc2C1)c1ccc2c(c1)OCCO2,val,8,1,1,353598 +pos,POS-C039847,O=S(=O)(NCC(c1ccsc1)n1cccn1)c1ccccc1Cl,val,5,1,1,512733 +pos,POS-C039856,O=S(=O)(NCC1CCCO1)c1ccc(C2CCCCC2)cc1,val,8,1,1,471358 +pos,POS-C039864,O=S(=O)(NCCN1CCOCC1)c1c(F)cccc1F,val,8,1,1,29036 +pos,POS-C039869,O=S(=O)(NCCn1cc(-c2ccoc2)cn1)N1CCCC1,val,7,1,1,452380 +pos,POS-C039872,O=S(=O)(NCc1ccc(-c2ccco2)nc1)N1CCCC1,val,8,1,1,69246 +pos,POS-C039874,O=S(=O)(NCc1ccc(F)cc1)c1ccccc1-c1nc(-c2ccc(F)cc2)no1,val,3,1,1,302831 +pos,POS-C039876,O=S(=O)(NCc1cccnc1)c1ccc(Br)s1,val,8,1,1,8760 +pos,POS-C039878,O=S(=O)(NCc1cccnc1-c1cccs1)c1ccc2c(c1)CCCC2,val,8,1,1,282511 +pos,POS-C039880,O=S(=O)(NCc1cccnn1)c1ccccc1Br,val,5,1,1,10042 +pos,POS-C039883,O=S(=O)(NCc1ccncc1)c1cc(Cl)ccc1Cl,val,5,1,1,448931 +pos,POS-C039884,O=S(=O)(NCc1ccncc1)c1ccc2c(c1)OCCO2,val,5,1,1,61760 +pos,POS-C039896,O=S(=O)(Nc1cc(-c2ccoc2)no1)c1ccc2c(c1)CCC2,val,4,1,1,515952 +pos,POS-C039899,O=S(=O)(Nc1ccc(Br)cn1)c1ccccc1,val,5,1,1,20364 +pos,POS-C039913,O=S(=O)(Nc1ccccc1-c1cn2c(n1)CCCC2)c1ccc2c(c1)OCO2,val,8,1,1,280408 +pos,POS-C039923,O=S(=O)(Nc1cnc(CC2CC2)nc1)c1c[nH]c(C(F)(F)F)c1,val,8,1,1,39999 +pos,POS-C039927,O=S(=O)(Nc1cnc2ccccc2c1)c1ccc(F)cc1,val,8,1,1,82618 +pos,POS-C039928,O=S(=O)(Nc1cnn(C2CCOCC2)c1)c1cccc(Cl)c1,val,5,1,1,65303 +pos,POS-C039937,O=S(=O)(Nc1nccs1)c1cc(Cl)ccc1Cl,val,5,1,1,444012 +pos,POS-C039938,O=S(=O)(Nc1nccs1)c1cccc(C(F)(F)F)c1,val,5,1,1,6862 +pos,POS-C039939,O=S(=O)(O)CC(O)CN1CCN(CCO)CC1,val,8,1,1,443658 +pos,POS-C039940,O=S(=O)(O)CCN1CCN(CCS(=O)(=O)O)CC1,val,5,1,1,436571 +pos,POS-C039956,O=S(=O)(c1ccc(-c2nnc(C3CC3)o2)o1)N1CCOCC1,val,5,1,1,43759 +pos,POS-C039958,O=S(=O)(c1ccc(Br)s1)N1CCNCC1,val,8,1,1,558231 +pos,POS-C039969,O=S(=O)(c1ccc2c(c1)-c1oncc1CO2)N1CCN(c2ccc(F)cc2)CC1,val,5,1,1,277608 +pos,POS-C039972,O=S(=O)(c1ccc2c(c1)CCCC2)N1CCN(Cc2nnnn2-c2ccccc2)CC1,val,8,1,1,341399 +pos,POS-C039991,O=S(=O)(c1cccc(-c2nnc3n2CCCC3)c1)N1CCCC1,val,6,1,1,143374 +pos,POS-C039992,O=S(=O)(c1cccc(C(F)(F)F)c1)c1ccc(O)cn1,val,5,1,1,506476 +pos,POS-C040006,O=S(=O)(c1cccc2cnccc12)N1CCCNCC1,val,16,1,1,68873 +pos,POS-C040008,O=S(=O)(c1cccc2cnccc12)N1CCOCC1,val,8,1,1,42218 +pos,POS-C040011,O=S(=O)(c1ccccc1)C1CCN(S(=O)(=O)Cc2cccc(F)c2)C1,val,5,1,1,467954 +pos,POS-C040013,O=S(=O)(c1ccccc1)N(CCN(c1ccccc1)S(=O)(=O)c1ccccc1)c1ccccc1,val,5,1,1,384152 +pos,POS-C040018,O=S(=O)(c1ccccc1)N1CCN(CC(O)c2ccco2)CC1,val,8,1,1,142977 +pos,POS-C040028,O=S(=O)(c1ccccc1)n1ccc2ncccc21,val,5,1,1,36179 +pos,POS-C040037,O=S(=O)(c1cccnc1)N1CC2CN(c3nccc(C(F)(F)F)n3)CC2C1,val,7,1,1,126276 +pos,POS-C040048,O=S(=O)(c1cccs1)N1CCCN(C2CCC2)CC1,val,8,1,1,51054 +pos,POS-C040050,O=S(=O)(c1cccs1)N1CCN(Cc2nc(-c3ccc(F)cc3)cs2)CC1,val,8,1,1,209556 +pos,POS-C040051,O=S(=O)(c1cccs1)N1CCN(c2ncccn2)CC1,val,8,1,1,26984 +pos,POS-C040055,O=S(=O)(c1cnc(-c2ccccc2)s1)N1CCCC(N2CCCC2)CC1,val,8,1,1,535835 +pos,POS-C040060,O=S(=O)(c1cnccc1Nc1cccc(C(F)(F)F)c1)N1CCOCC1,val,8,1,1,126205 +pos,POS-C040077,O=S1(=O)C[C@H](NCCc2c[nH]c3ccccc23)[C@@H](S(=O)(=O)c2ccccc2)C1,val,8,1,1,287260 +pos,POS-C040086,O=S1(=O)c2cccc3cccc(c23)N1CCCN1CCN(c2ccc(F)cc2)CC1,val,5,1,1,492220 +pos,POS-C040090,O=[N+]([O-])c1cc(Cl)ccc1S(=O)(=O)N1CCN(Cc2ccccc2)CC1,val,5,1,1,170322 +pos,POS-C040092,O=[N+]([O-])c1ccc(CSc2n[nH]c(-c3ccco3)n2)cc1,val,8,1,1,36232 +pos,POS-C040100,O=[N+]([O-])c1ccc2nc(-c3ccc(Cl)cc3)[nH]c2c1,val,5,1,1,54233 +pos,POS-C040103,O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(-c3ccc(OC(F)(F)F)cc3)nc1)C2,val,8,1,1,477844 +pos,POS-C040123,O=c1[nH]c(N2CCC3(CC2)CN(CCO)c2cc(F)cc(F)c23)nc2c1CCCC2,val,4,1,1,340544 +pos,POS-C040142,O=c1[nH]c2ccccc2c(=O)n1CCSc1ncccn1,val,5,1,1,509177 +pos,POS-C040143,O=c1[nH]c2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1,val,14,1,1,398532 +pos,POS-C040145,O=c1[nH]c2ccccc2n1C1CCN(Cc2ccc(-c3[nH]c4cc5ncnc5cc4nc3-c3ccccc3)cc2)CC1,val,4,1,1,413656 +pos,POS-C040164,O=c1[nH]nc(CNc2nc(C3CC3)nc3c2CCC3)[nH]1,val,8,1,1,451961 +pos,POS-C040167,O=c1[nH]ncc(N/N=C\c2c(OCc3ccccc3)ccc3ccccc23)c1Br,val,5,1,1,328447 +pos,POS-C040188,O=c1c(-c2ccccc2)c(O)c2c(n1-c1ccccc1)CCCC2,val,8,1,1,307602 +pos,POS-C040190,O=c1c(-c2ccccc2)nnc2sc(Cc3ccccc3)nn12,val,8,1,1,157068 +pos,POS-C040192,O=c1c(Br)c(NCCc2ccccn2)cnn1-c1ccccn1,val,8,1,1,119774 +pos,POS-C040198,O=c1c(Cl)c(N2CCCCC2)cnn1-c1cccc(Cl)n1,val,13,1,2,60300 +pos,POS-C040199,O=c1c(Cl)c(NCc2ccccc2)cnn1-c1ccccc1,val,8,1,1,465750 +pos,POS-C040206,O=c1c(NCc2cccs2)nccn1-c1ccc(Br)cc1,val,5,1,1,83023 +pos,POS-C040218,O=c1c(O)c(-c2ccccc2)oc2cc(O)ccc12,val,6,1,1,81524 +pos,POS-C040228,O=c1c(O[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,val,5,1,1,278733 +pos,POS-C040231,O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12,val,5,1,1,309716 +pos,POS-C040244,O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,val,5,1,1,410906 +pos,POS-C040248,O=c1c(O[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,val,8,1,1,386591 +pos,POS-C040255,O=c1c2[nH]c3ccccc3c2cnn1CCN1CCOCC1,val,8,1,1,462698 +pos,POS-C040256,O=c1c2[nH]c3ccccc3c2cnn1Cc1ccccn1,val,8,1,1,117620 +pos,POS-C040263,O=c1c2c(nc3cc[nH]n13)CCN(S(=O)(=O)c1cc(F)cc(F)c1)C2,val,5,1,1,83530 +pos,POS-C040275,O=c1c2cc(O)c(O)cc2oc2cc(O)cc(O)c12,val,6,1,1,508674 +pos,POS-C040288,O=c1c2ccccc2nc(-c2ccco2)n1/N=C/c1ccco1,val,13,1,1,156171 +pos,POS-C040299,O=c1c2ccccc2ncn1CC1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1,val,8,1,1,336434 +pos,POS-C040311,O=c1c2cnn(-c3ccccc3)c2nc(-c2ccccc2F)n1-c1ccc(F)cc1,val,6,1,1,347470 +pos,POS-C040319,O=c1c2ncccc2n(Cc2c(F)cccc2Cl)c(=O)n1Cc1ccc2c(c1)OCO2,val,5,1,1,328014 +pos,POS-C040321,O=c1c2nnc(SCC3CCCOC3)n2ccn1-c1ccc(F)cc1,val,5,1,1,166993 +pos,POS-C040323,O=c1c2nnn(-c3ccccc3)c2ncn1CC(O)c1ccc(OC(F)(F)F)cc1,val,8,1,1,532471 +pos,POS-C040324,O=c1c2nnn(-c3ccccc3)c2ncn1Cc1cnoc1C1CC1,val,5,1,1,160369 +pos,POS-C040370,O=c1cc(-c2ccc(O)cc2)oc2cc(Oc3cc(O)c4c(c3O)O[C@H](c3ccc(O)cc3)[C@@H](O)C4)cc(O)c12,val,8,1,1,405023 +pos,POS-C040372,O=c1cc(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c2)oc2cc(O)cc(O)c12,val,4,1,1,486514 +pos,POS-C040374,O=c1cc(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c12,val,5,1,1,410872 +pos,POS-C040377,O=c1cc(-c2ccc([N+](=O)[O-])cc2)nc2c(-c3ccc(Cl)cc3)c(Cc3ccccc3)[nH]n12,val,3,1,1,494495 +pos,POS-C040378,O=c1cc(-c2cccc3c2Sc2ccccc2S3)oc(N2CCOCC2)c1,val,6,1,1,304638 +pos,POS-C040384,O=c1cc(-c2ccccc2)oc2c(C3OCC(O)C(O)C3O)c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12,val,8,1,1,551147 +pos,POS-C040385,O=c1cc(-c2ccccc2)oc2c(O)c(O)cc(O)c12,val,6,1,1,81665 +pos,POS-C040389,O=c1cc(-c2ccccc2)oc2c1ccc1ccccc12,val,15,1,1,477535 +pos,POS-C040390,O=c1cc(-c2ccccc2)oc2cc(O)c(O)c(O)c12,val,11,1,1,81615 +pos,POS-C040404,O=c1cc(C2CC2)ncn1CCNc1ncc(Br)cn1,val,8,1,1,41093 +pos,POS-C040411,O=c1cc(CN2CCN(c3ccccc3F)CC2)occ1OCc1cccc2ccccc12,val,8,1,1,391381 +pos,POS-C040420,O=c1cc(N2CCC(N3CCCCC3)CC2)c2ccccc2o1,val,5,1,1,263936 +pos,POS-C040426,O=c1cc(N2CCOCC2)oc2c(-c3ccc4c(c3)OCCO4)csc12,val,6,1,1,244526 +pos,POS-C040443,O=c1ccc(-c2ccccc2)nn1CCNS(=O)(=O)CCc1ccccc1,val,8,1,1,285062 +pos,POS-C040450,O=c1ccc(-c2ccncc2)nn1C1CN(c2ncc(Cl)cn2)C1,val,8,1,1,515659 +pos,POS-C040451,O=c1ccc(-c2ccncc2)nn1CC1CN(c2ncccn2)C1,val,8,1,1,467127 +pos,POS-C040467,O=c1ccc2cc(OCCCCc3nnnn3C3CCCCC3)ccc2[nH]1,val,8,1,1,295474 +pos,POS-C040475,O=c1ccc2ccc(Oc3cc4cc(O)c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc4oc3=O)cc2o1,val,4,1,1,362657 +pos,POS-C040477,O=c1ccc2nccc3c4ccccc4n1c23,val,6,1,1,80305 +pos,POS-C040490,O=c1ccccn1S(=O)(=O)c1cc(Cl)ccc1Cl,val,5,1,1,19552 +pos,POS-C040504,O=c1nc(-c2ccccn2)sc2ccccc12,val,5,1,1,54380 +pos,POS-C040523,O=c1nc(SCc2ccncc2)c2c(n1CCO)CCC2,val,5,1,1,96387 +pos,POS-C040526,O=c1nc([C@@H]2CCCN2)[nH]c2c1oc1ccc(Cl)cc12,val,5,1,1,57226 +pos,POS-C040538,O=c1oc(CCc2ccccc2)nc2sc3c(c12)CCCC3,val,5,1,1,472507 +pos,POS-C040544,O=c1oc2ccccc2c(O)c1Sc1ccc(Cl)cc1,val,4,1,1,460540 +pos,POS-C040553,OC(CCCN1CCCCC1)(c1ccccc1)c1ccccc1,val,16,1,1,323575 +pos,POS-C040556,OC(CCN1CCCCC1)(c1ccccc1)C1CCCCC1,val,8,1,1,301724 +pos,POS-C040570,OC(CNCc1cc2ccccc2nc1N1CCCCC1)CN1CCCC1,val,8,1,1,546489 +pos,POS-C040579,OC(CNc1ncc(Cl)cn1)c1csc2ccccc12,val,5,1,1,57424 +pos,POS-C040585,OC(COCCC12CC3CC(CC(C3)C1)C2)CN1CCc2ccccc2C1,val,5,1,1,372434 +pos,POS-C040587,OC(COc1ccc(-c2nnco2)cc1)CN1CCOCC1,val,8,1,1,103321 +pos,POS-C040591,OC(COc1ccc2oc3c(c2c1)CCCC3)CN1CCN(c2ccccc2)CC1,val,5,1,1,379818 +pos,POS-C040593,OC(COc1ccccc1-c1ccccc1)CN1CCCCCC1,val,8,1,1,323719 +pos,POS-C040606,OC(c1ccccc1)(c1ccccc1)[C@H]1CCCN1,val,8,1,1,524256 +pos,POS-C040607,OC(c1ccccc1)C(NCc1ccccc1)c1ccccc1,val,8,1,1,541891 +pos,POS-C040632,OC1CCC(Oc2cccc3cnc(Nc4ccc5nc[nH]c5c4)nc23)CC1,val,8,1,1,311619 +pos,POS-C040636,OC1CCCN(c2ncc(-c3ccccc3)s2)CC1,val,8,1,1,99862 +pos,POS-C040638,OC1CCN(C2CCN(c3nc4ccccc4s3)CC2)C1,val,5,1,1,146125 +pos,POS-C040647,OC1c2cccc3cccc(c23)C1(Cc1cccnc1)Cc1cccnc1,val,8,1,1,548550 +pos,POS-C040654,OCC(O)Cn1cnc(Cl)c2nc(N3CCOCC3)nc1-2,val,16,1,2,450429 +pos,POS-C040659,OCC1CCCN(c2ncc3cc(Br)ccc3n2)C1,val,5,1,1,65028 +pos,POS-C040660,OCC1CCCN(c2ncnc3ccc(Br)cc23)C1,val,6,1,1,65033 +pos,POS-C040668,OCCCN1CCN(CCCOc2ccccc2-c2ccccc2)CC1,val,8,1,1,345007 +pos,POS-C040671,OCCCc1nc(O)c2ccccc2n1,val,8,1,1,13102 +pos,POS-C040684,OCCN1CCN(c2ccnc3cc(C(F)(F)F)ccc23)CC1,val,6,1,1,134010 +pos,POS-C040687,OCCNCc1cc(Br)ccc1OCc1ccc(F)c(C(F)(F)F)c1,val,5,1,1,163116 +pos,POS-C040690,OCCNc1nc(-c2ccccc2)nnc1-c1ccc(Cl)cc1,val,7,1,1,161371 +pos,POS-C040696,OCCNc1nc2ccccc2n1Cc1cccc(Cl)c1,val,8,1,1,125444 +pos,POS-C040698,OCCOCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1,val,13,1,1,322606 +pos,POS-C040706,OCCn1cc(Nc2ccc3nnc(-c4ccccc4)n3n2)cn1,val,8,1,1,124927 +pos,POS-C040710,OC[C@@H]1CCCN2CCCC[C@H]12,val,6,1,1,5998 +pos,POS-C040711,OC[C@@H]1CN(Cc2ccccc2)C[C@H]1C(F)(F)F,val,8,1,1,45230 +pos,POS-C040724,OC[C@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O)c(O)c3)c2)[C@H](O)[C@@H](O)[C@@H]1O,val,5,1,1,288536 +pos,POS-C040734,OC[C@H]1O[C@@H](n2cnc3c(NCc4ccco4)ncnc32)[C@H](O)[C@@H]1O,val,8,1,1,97502 +pos,POS-C040735,OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCOC4)ncnc32)[C@H](O)[C@@H]1O,val,5,1,1,510896 +pos,POS-C040736,OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCc5ccccc54)ncnc32)[C@H](O)[C@@H]1O,val,5,1,1,257417 +pos,POS-C040737,OC[C@H]1O[C@@H](n2cnc3c(N[C@H]4CCC[C@@H]4O)ncnc32)[C@H](O)[C@@H]1O,val,5,1,1,514658 +pos,POS-C040751,OCc1ccc(O)cn1,val,5,1,1,430186 +pos,POS-C040759,O[C@@H](CNC[C@H](O)[C@H]1CCc2cc(F)ccc2O1)[C@@H]1CCc2cc(F)ccc2O1,val,16,1,1,490556 +pos,POS-C040773,O[C@H]1CC(Cn2cccn2)C[C@@H]1NCc1ccnn1-c1ccccc1,val,8,1,1,262790 +pos,POS-C040776,O[C@H]1CC(Cn2ccnc2)C[C@@H]1NCc1cccc2c1NCCC2,val,5,1,1,268835 +pos,POS-C040778,O[C@H]1CCCC[C@@H]1Nc1ccnc(-c2ccccc2)n1,val,8,1,1,137706 +pos,POS-C040779,O[C@H]1CCN2Cc3ccccc3N=C12,val,7,1,1,12947 +pos,POS-C040780,O[C@H]1CC[C@H]2CN(c3nnnn3CCc3cccs3)C[C@H]2C1,val,5,1,1,109213 +pos,POS-C040781,O[C@H]1[C@H](O)[C@@H](O)CN2CC[C@H](O)[C@H]12,val,8,1,1,436278 +pos,POS-C040789,Oc1c(Cl)cc(Cl)cc1CNc1ccc2n[nH]nc2c1,val,8,1,1,35754 +pos,POS-C040797,Oc1cc(O)c2c(c1)O[C@@]1(c3ccc(O)c(O)c3)Oc3cc(O)c4c(c3[C@@H]2[C@H]1O)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C4,val,5,1,1,405191 +pos,POS-C040798,Oc1cc(O)c2c(c1)O[C@@]1(c3ccc(O)c(O)c3)Oc3cc(O)c4c(c3[C@@H]2[C@H]1O)O[C@H](c1ccc(O)c(O)c1)[C@H](O)C4,val,5,1,1,405196 +pos,POS-C040802,Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2,val,5,1,1,88865 +pos,POS-C040807,Oc1cc2c(cc1O)C(Cc1cccc3ccccc13)NCC2,val,5,1,1,482166 +pos,POS-C040813,Oc1ccc(-c2cnc3ccc(NCc4ccco4)nn23)cc1,val,21,1,1,159901 +pos,POS-C040820,Oc1ccc(/C=C/c2cc(O)cc3c2[C@H](c2cc(O)cc(O)c2)[C@H](c2ccc(O)cc2)O3)cc1,val,5,1,1,397608 +pos,POS-C040835,Oc1ccc2nc(CN3CCC(Cc4ccccc4F)CC3)[nH]c2c1,val,5,1,1,286470 +pos,POS-C040836,Oc1ccc2nc(N3CCN(c4ccccc4)CC3)sc2c1,val,8,1,1,168451 +pos,POS-C040845,Oc1ccccc1C1=N[C@@H](Cc2ccccc2)CO1,val,5,1,1,125002 +pos,POS-C040851,Oc1cnc2c(O)cccc2c1,val,6,1,1,444873 +pos,POS-C040853,S=C(NCC1CCCO1)Nc1ccc(Oc2ccccc2)cc1,val,10,1,1,217283 +pos,POS-C040864,S=C(Nc1ccccn1)c1ccccn1,val,5,1,1,20845 +pos,POS-C040868,S=P(N1CC1)(N1CC1)N1CC1,val,13,1,1,500880 +pos,POS-C040871,S=c1[nH]nc(-c2ccccc2Br)n1C1CCCCC1,val,10,1,1,65091 +pos,POS-C040873,S=c1[nH]nc(Cn2nnc3ccccc32)n1C1CCCCC1,val,5,1,1,101431 +pos,POS-C040878,Sc1ncnc2nc[nH]c12,val,23,1,1,427392 +pos,POS-C040891,c1c(C2CC2)nnn1C1CCN(Cc2nnnn2C2CC2)C1,val,5,1,1,76326 +pos,POS-C040899,c1cc(-c2nc(Cn3cnc4ccccc43)no2)c2[nH]ccc2c1,val,8,1,1,527187 +pos,POS-C040908,c1cc(C2=N[C@@H](C3CCCCC3)CO2)nc(C2=N[C@@H](C3CCCCC3)CO2)c1,val,4,1,1,359571 +pos,POS-C040910,c1cc(CN2CCCN(c3ccc4nnc(C5CCC5)n4n3)CC2)ccn1,val,7,1,1,295730 +pos,POS-C040922,c1cc(Nc2cc(C3CC3)[nH]n2)nc(Nc2ccc3nc[nH]c3c2)n1,val,5,1,1,165757 +pos,POS-C040924,c1cc(OCC2CCCN(c3cc(C4CCC4)ncn3)C2)ccn1,val,8,1,1,264804 +pos,POS-C040935,c1cc2c(cc1Cc1cncc(Cc3ccc4c(c3)OCO4)c1)OCO2,val,8,1,1,304670 +pos,POS-C040959,c1ccc(-c2ccc(CNc3nc(-c4ccccn4)nnc3-c3ccccc3)cc2)cc1,val,24,1,1,390745 +pos,POS-C040961,c1ccc(-c2ccnc3nc(CCc4c[nH]c5ccccc45)nn23)nc1,val,8,1,1,537280 +pos,POS-C040966,c1ccc(-c2csc(N3CCN(c4ccccn4)CC3)n2)cc1,val,8,1,1,211911 +pos,POS-C040971,c1ccc(-c2nc(=NCCN3CCOCC3)sn2-c2ccccc2)cc1,val,8,1,1,483531 +pos,POS-C040975,c1ccc(-c2nc3c(c(-n4ccc5cnccc54)n2)CCC3)nc1,val,8,1,1,477915 +pos,POS-C040977,c1ccc(-c2nc3ccccn3c2Nc2ccc3c(c2)OCO3)cc1,val,8,1,1,274782 +pos,POS-C041000,c1ccc(-n2cnc(CNC3CC4CCC3C4)n2)cc1,val,8,1,1,143189 +pos,POS-C041010,c1ccc(C(O[C@@H]2CCCN(CCc3ccc4c(c3)OCO4)C2)c2ccccc2)cc1,val,16,1,1,392999 +pos,POS-C041013,c1ccc(C2=NN3C(C2)c2ccccc2OC3c2cccnc2)cc1,val,5,1,1,304263 +pos,POS-C041014,c1ccc(C2=Nn3c(CN4CCc5ccccc54)nnc3SC2)cc1,val,10,1,1,533137 +pos,POS-C041021,c1ccc(CCCN2CCN(CCOC(c3ccccc3)c3ccccc3)CC2)cc1,val,8,1,1,399728 +pos,POS-C041023,c1ccc(CCCc2nn3c(-c4cccnc4)nnc3s2)cc1,val,5,1,1,162875 +pos,POS-C041024,c1ccc(CCN2CCN(c3cc(-n4ccnc4)ncn3)CC2)cc1,val,8,1,1,534917 +pos,POS-C041026,c1ccc(CCN2CCN(c3ncnc4ccccc34)CC2)cc1,val,8,1,1,287491 +pos,POS-C041039,c1ccc(CN2CC3CCC(C2)C32OCCO2)cc1,val,8,1,1,520397 +pos,POS-C041045,c1ccc(CN2CCC3(CC2)CNC3)cc1,val,8,1,1,75251 +pos,POS-C041046,c1ccc(CN2CCC3(CCNC3)CC2)cc1,val,8,1,1,110007 +pos,POS-C041063,c1ccc(CNc2nnc(-c3cccs3)c3ccccc23)cc1,val,7,1,1,240474 +pos,POS-C041064,c1ccc(CNc2nnc(CC3CCCC3)o2)cc1,val,6,1,1,459069 +pos,POS-C041073,c1ccc(CSc2nnc3ccc(-c4ccccc4)nn23)cc1,val,5,1,1,200934 +pos,POS-C041076,c1ccc(Cc2nc3ccccc3[nH]2)cc1,val,12,1,1,58012 +pos,POS-C041079,c1ccc(Cc2nn[nH]n2)c(COc2ccc(OCc3ccc4ccccc4n3)cc2)c1,val,8,1,1,374168 +pos,POS-C041085,c1ccc(Cn2c(NCc3ccco3)nc3ccccc32)cc1,val,8,1,1,243628 +pos,POS-C041089,c1ccc(Cn2cnnc2C2CCCN(Cc3ccccn3)C2)cc1,val,7,1,1,290097 +pos,POS-C041097,c1ccc(N2CC3CCN(c4nc5ccccc5s4)C3C2)nc1,val,5,1,1,211906 +pos,POS-C041101,c1ccc(N2CC3CN(c4cc(C5CC5)ncn4)CC3C2)cc1,val,7,1,1,534879 +pos,POS-C041104,c1ccc(N2CCN(C3CCN(CC4CCCO4)CC3)CC2)cc1,val,7,1,1,540935 +pos,POS-C041122,c1ccc(Nc2nc(Nc3ccccc3)nc(-n3cccn3)n2)cc1,val,8,1,1,202589 +pos,POS-C041124,c1ccc(Nc2nnc(Cn3cnc4ccccc43)s2)cc1,val,8,1,1,119590 +pos,POS-C041128,c1ccc(OCCN2CCN(c3nc4ccccc4o3)CC2)cc1,val,8,1,1,256001 +pos,POS-C041133,c1ccc(OCc2nc3nccc(-c4cccnc4)n3n2)cc1,val,5,1,1,465680 +pos,POS-C041135,c1ccc(OCc2nnc3sc(-c4cc5ccccc5[nH]4)nn23)cc1,val,8,1,1,199400 +pos,POS-C041164,c1ccc2c(CCNCc3ccc4c(c3)OCCO4)c[nH]c2c1,val,16,1,2,252210 +pos,POS-C041175,c1ccc2c(Oc3nc(Nc4ccc(N5CCOCC5)cc4)c4ncn(C5CCCCC5)c4n3)cccc2c1,val,7,1,1,408746 +pos,POS-C041180,c1ccc2c(c1)CCCC2CNc1ncnc2[nH]ncc12,val,8,1,1,131606 +pos,POS-C041192,c1ccc2c(c1)OCC(c1nn3c(C4COc5ccccc5O4)nnc3s1)O2,val,5,1,1,239605 +pos,POS-C041212,c1ccc2nc(N3CC(n4cnc5ccccc54)C3)cnc2c1,val,5,1,1,202267 +pos,POS-C041225,c1ccc2oc(N3CCN(CC4CCCOC4)CC3)nc2c1,val,5,1,1,470417 +pos,POS-C041233,c1ccc2sc(N3CCN(c4ncnc5nc[nH]c45)CC3)nc2c1,val,5,1,1,124976 +pos,POS-C041234,c1ccn2cc(CN3CCC(COc4cnccn4)CC3)nc2c1,val,8,1,1,222082 +pos,POS-C041239,c1cn2nc(C3CC3)cc2c(NC2CCN(C3CCOCC3)C2)n1,val,8,1,1,233642 +pos,POS-C041243,c1cnc(-n2cccn2)c(-c2noc(C3CC3C3CCCCC3)n2)c1,val,8,1,1,256869 +pos,POS-C041269,c1cnc2nc(C3CCN(CCn4cccn4)CC3)ccc2c1,val,8,1,1,474791 +pos,POS-C041274,c1cnc2nc(C3CCN(c4nccc5occc45)CC3)ccc2c1,val,8,1,1,537739 +pos,POS-C041296,c1cnn(-c2cc(-c3noc([C@]45CNC[C@H]4COC5)n3)ccn2)c1,val,8,1,1,516881 +pos,POS-C041301,c1coc(-c2ccc(N3CCN(c4ccc5nncn5n4)CC3)nn2)c1,val,5,1,1,165762 +pos,POS-C041305,c1coc(-c2nn3c(-c4ccc5ccccc5n4)nnc3s2)c1,val,5,1,1,155590 +pos,POS-C041309,c1coc(C(CNc2ncnc3cnccc23)c2ccco2)c1,val,8,1,1,160033 +pos,POS-C041310,c1coc(C(CNc2ncnc3ncccc23)c2ccsc2)c1,val,8,1,1,160225 +pos,POS-C041315,c1csc(-c2[nH]ncc2CN2CCN(c3cnn4cnnc4c3)CC2)c1,val,8,1,1,468236 +pos,POS-C041319,c1csc(C2=NN=C(N3CCNCC3)SC2)c1,val,10,1,1,16073 +pos,POS-C041322,c1csc(CNCc2ccc(OCc3cccs3)cc2)c1,val,5,1,1,467715 +pos,POS-C041333,c1nc(NC2CCC2)c2c3c(sc2n1)CCCC3,val,8,1,1,454542 +pos,POS-C041340,c1nc2c(c(NCc3ccc4c(c3)OCO4)n1)CCCC2,val,8,1,1,130789 +pos,POS-C041342,c1nc2nc(Nc3ccc(N4CCOCC4)cc3)nc(NC3CCCCC3)c2[nH]1,val,6,1,1,323540 +pos,POS-C000006,Brc1cc2c(cc1/C=N/c1c(-c3ccco3)nc3ccccn13)OCO2,test,5,1,1,477530 +pos,POS-C000023,Brc1ccc(CCN2CCN(c3ccncn3)CC2)cc1,test,7,1,1,136515 +pos,POS-C000026,Brc1ccc(CNCCCSc2ncccn2)cc1,test,8,1,1,65096 +pos,POS-C000029,Brc1ccc(CNc2cc(C3CC3)ncn2)cc1,test,8,1,1,60040 +pos,POS-C000031,Brc1ccc(CSc2nc3ccccc3o2)cc1,test,5,1,1,55131 +pos,POS-C000035,Brc1ccc(Nc2nnc(-c3ccncc3)s2)cc1,test,10,1,1,54511 +pos,POS-C000037,Brc1ccc(SCCc2nc3ccccc3o2)cc1,test,8,1,1,83087 +pos,POS-C000039,Brc1ccc(SCc2noc(-c3ccco3)n2)nc1,test,5,1,1,34484 +pos,POS-C000051,Brc1cccc(-c2cc(-c3ccc4c(c3)OCO4)[nH]n2)c1,test,8,1,1,116171 +pos,POS-C000054,Brc1cccc(C2(CNc3ncccn3)CCOCC2)c1,test,8,1,1,133062 +pos,POS-C000055,Brc1cccc(C2(CNc3nnc(C4CC4)o3)CCOCC2)c1,test,8,1,1,178271 +pos,POS-C000058,Brc1ccccc1CN1CCN(Cc2ccco2)CC1,test,8,1,1,136499 +pos,POS-C000060,Brc1ccccc1Nc1ncnc2c1ncn2C1CC1,test,8,1,1,453354 +pos,POS-C000077,Brc1cnn(C2CC3CCC(C2)N3CCCOc2ccccc2)c1,test,8,1,1,263621 +pos,POS-C000078,Brc1cnn(C2CC3CCC(C2)N3Cc2ccncc2)c1,test,8,1,1,136522 +pos,POS-C000083,Brc1cnn(CC2CN(CCn3ccnn3)C2)c1,test,8,1,1,16169 +pos,POS-C000086,Brc1cnn(CC2CN(c3nc(C4CC4)ns3)C2)c1,test,8,1,1,505658 +pos,POS-C000087,Brc1cnn(CC2CN(c3nccn4nccc34)C2)c1,test,8,1,1,39280 +pos,POS-C000091,C#CC(C)(C)N1CNC(=S)NC1,test,13,1,1,558660 +pos,POS-C000107,C#CCNC(=O)c1cc(-c2cccnc2)nc2c1cnn2Cc1ccco1,test,5,1,1,274953 +pos,POS-C000117,C#CCOc1c(Cl)cc(C2C3=C(CCCC3=O)N(CCC(=O)O)C3=C2C(=O)CCC3)cc1OC,test,5,1,1,384849 +pos,POS-C000123,C#CCSc1nc2ccccc2c2nc(-c3cccnc3)nn12,test,10,1,2,156251 +pos,POS-C000124,C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CC,test,5,1,1,488730 +pos,POS-C000128,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/O)CC[C@@H]4[C@H]3CC[C@@]21CC,test,8,1,1,325635 +pos,POS-C000148,C(#Cc1ccccc1)CNCCSc1nnnn1-c1ccccc1,test,8,1,1,208095 +pos,POS-C000157,C(=N\Nc1nc2ccccc2s1)\c1cccc(Oc2ccccc2)c1,test,8,1,1,274859 +pos,POS-C000158,C/C(=C(/CCO)SS/C(CCO)=C(\C)N(C=O)Cc1cnc(C)nc1N)N(C=O)Cc1cnc(C)nc1N,test,8,1,1,372174 +pos,POS-C000173,C/C(=C\CCC(C)C1=CCC2(C)OC3=C(CC12)C(=O)C(O)CC3)CO,test,8,1,1,326240 +pos,POS-C000181,C/C(=C\c1csc(C)n1)[C@@H]1C[C@@H]2O[C@@H]2CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1,test,5,1,1,389703 +pos,POS-C000190,C/C(=N\NC(=O)C(NC(=O)c1ccccc1)c1n[nH]c(=O)c2ccccc12)c1cccc(Br)c1,test,5,1,1,494556 +pos,POS-C000195,C/C(=N\NC(=O)C1CC1c1ccccc1)c1cccc(NC(=O)c2ccccc2F)c1,test,8,1,1,374377 +pos,POS-C000200,C/C(=N\NC(=O)CCn1nnc2ccccc21)c1cccs1,test,5,1,1,513144 +pos,POS-C000208,C/C(=N\NC(=O)Cc1cccs1)c1ccc(C(=O)O)s1,test,5,1,1,38656 +pos,POS-C000210,C/C(=N\NC(=O)Nc1ccccc1)c1ccc(-c2ccccc2)cc1,test,9,1,1,306931 +pos,POS-C000215,C/C(=N\NC(=O)c1cc(-c2cccn2C)n[nH]1)c1ccncc1,test,21,1,1,128896 +pos,POS-C000220,C/C(=N\NC(=O)c1ccc(C)nc1)c1ccc(Br)cc1,test,5,1,1,86542 +pos,POS-C000222,C/C(=N\NC(=O)c1ccc(OC2CCCC2)cc1)c1ccccc1,test,8,1,1,286978 +pos,POS-C000225,C/C(=N\NC(=O)c1cccc(N2CCCC2=O)c1)c1ccccc1,test,8,1,1,249266 +pos,POS-C000231,C/C(=N\NC(=O)c1ccco1)c1cc(Cl)sc1Cl,test,10,1,2,19775 +pos,POS-C000236,C/C(=N\NC(=O)c1ccncc1)c1ccc(Cl)c(Cl)c1,test,5,1,1,56014 +pos,POS-C000240,C/C(=N\NC(=O)c1nn(C)cc1Br)c1ccncc1,test,5,1,1,449202 +pos,POS-C000246,C/C(=N\NS(=O)(=O)c1ccc(Br)cc1)c1ccc(NC(=O)c2ccccc2C)cc1,test,5,1,1,330997 +pos,POS-C000248,C/C(=N\Nc1nc(-c2ccc(F)cc2)cs1)c1nonc1C,test,16,1,1,57961 +pos,POS-C000258,C/C(CC(=O)Nc1cccc(Cl)c1C)=N\NC(=O)COc1ccc2ccccc2c1,test,5,1,1,546940 +pos,POS-C000268,C/C1=C\CC[C@]2(C)O[C@H]2C(=O)c2c(C)coc2C1,test,5,1,1,458945 +pos,POS-C000269,C/C1=C\[C@@H](C)C[C@@H](C)[C@@H](Cc2cnco2)OC(=O)/C(C)=C/[C@@H](C)C[C@@H](C)[C@@H](Cc2cnco2)OC1=O,test,8,1,1,497568 +pos,POS-C000272,C/C=C(/C)C(=O)OC(COc1c2ccoc2cc2oc(=O)ccc12)C(C)(C)O,test,8,1,1,542294 +pos,POS-C000283,C/C=C(\C)C(=O)N[C@@H](c1ccccc1)[C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C,test,5,1,1,422463 +pos,POS-C000290,C/C=C(\C)C(=O)O[C@@H]1[C@@H](OC(C)=O)[C@]2(C)[C@H](C(C)=O)CC[C@@]23O[C@]32CC[C@H]3C[C@@H](O[C@H]4C[C@@H](OC)[C@H](O[C@@H]5O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]5O)[C@@H](C)O4)CC[C@]3(C)[C@@H]12,test,5,1,1,420928 +pos,POS-C000293,C/C=C(\C)C(=O)O[C@H]1[C@H](O)[C@]2(COC(C)=O)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2CC1(C)C,test,8,1,1,426191 +pos,POS-C000307,C/C=C/C=C(\C)C(=O)NC(CO)C(C)(O)CC,test,5,1,1,452924 +pos,POS-C000311,C/C=C/C=C/C1=C2C(=O)C3(C)C4C(C(=O)CC(O)/C=C/C)=C(O1)C1(C)C2C2(C)OC1(O)C4(C)OC23O,test,5,1,1,399528 +pos,POS-C000314,C/C=C/C=C/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(=O)CC(O)CC(C)O)C(=O)C2=CN1,test,8,1,1,355548 +pos,POS-C000318,C/C=C/C=C/[C@@H]1O[C@](O)([C@H](CC)C(=O)NC/C=C/C=C(\C)[C@@H](OC)[C@@H](C)[C@@H]2O[C@H](/C=C/C=C/C=C(\C)C(=O)c3c(O)ccn(C)c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)C1(C)C,test,5,1,1,422161 +pos,POS-C000321,C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C,test,10,1,1,428159 +pos,POS-C000328,C/C=C1/CC2C(=O)Nc3cc(O)c(OC)cc3C(=O)N2C1,test,8,1,1,93688 +pos,POS-C000329,C/C=C1/CN(C)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3cc4[nH]c5c(c4cc3OC)CCN3C[C@H]4C[C@H](CC)[C@H]3[C@@]5(C(=O)OC)C4)C[C@@H]1C2C(=O)OC,test,5,1,1,421654 +pos,POS-C000334,C/C=C1/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@@H]23,test,6,1,1,531627 +pos,POS-C000344,C1=C2CCCN[C@H]2[C@@H]2C[C@H]1[C@H]1CCCCN1C2,test,6,1,1,460327 +pos,POS-C000346,C1=CCC(c2nc(-c3nccc4[nH]ccc34)no2)C1,test,8,1,1,58146 +pos,POS-C000348,C1=Cc2ccccc2C(N=C2SCCN2C2=NCCS2)c2ccccc21,test,5,1,1,307426 +pos,POS-C000361,C1CNCCNCCNCCN1,test,8,1,1,436639 +pos,POS-C000366,C=C(C(=O)O)[C@@H]1CC[C@@]2(C)C=CC(=O)[C@@H](CCC3(O)C(=O)C=C[C@]4(C)CC[C@@H](C(=C)C(=O)O)C[C@@H]34)[C@@H]2C1,test,8,1,1,406844 +pos,POS-C000369,C=C(C(=O)OC1C[C@H]2CC[C@@H](C1)N2C)c1ccccc1,test,8,1,1,185302 +pos,POS-C000372,C=C(C)C(=O)NCC(C)O,test,8,1,1,501318 +pos,POS-C000383,C=C(C)C1CCC2(C)CC1c1c(O)c3c(c(CC=C(C)C)c1O2)OC12C(=CC4CC1C(C)(C)OC2(CC=C(C)C(=O)O)C4=O)C3=O,test,8,1,1,555749 +pos,POS-C000391,C=C(C)[C@@H](CC=C(C)C)C[C@@]12C[C@@H](CC=C(C)C)C(C)(C)[C@@](CC=C(C)C)(C(=O)/C(=C(\O)c3ccc(O)c(O)c3)C1=O)C2=O,test,5,1,1,418229 +pos,POS-C000410,C=C(C)[C@]1(O)CC[C@]2(C)[C@H](CC=C(C)[C@]23Oc2cc(-c4cccnc4)oc(=O)c2[C@@H]3O)[C@@]12CCC(=O)OC2,test,8,1,1,406140 +pos,POS-C000411,C=C(C)[C@]12C[C@@H](C)[C@@]34OC(CCCCCCCCCCC)(O[C@@H]1C3C1O[C@]1(CO)[C@@H](O)[C@]1(O)C(=O)C(C)=CC41)O2,test,8,1,1,554499 +pos,POS-C000416,C=C(CCO)C(=O)OCC1OCC(OC(=O)C(=C)CCO[C@@H]2O[C@H](COC(=O)C(=C)CCO[C@@H]3O[C@H](COC(=O)C(=C)CCO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)C(O)C1O,test,5,1,1,418392 +pos,POS-C000438,C=C1C(=O)[C@@]23C(=O)O[C@H]4CCC(C)(C)[C@H]5[C@H](O)OC[C@@]45[C@@H]2CC[C@@H]1[C@H]3O,test,8,1,1,297440 +pos,POS-C000450,C=C1CCC(OC(C)=O)C2(C)CC3(O)OC(=O)C(C)=C3CC12,test,5,1,1,470153 +pos,POS-C000454,C=C1CCC[C@]2(C)C[C@@H]3OC(=O)C(C)=C3C[C@@H]12,test,5,1,1,107400 +pos,POS-C000476,C=C1[C@@H](C)[C@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@]23C(=O)C=CC(=O)[C@H](O)/C(C)=C\[C@@H](C)CC=C[C@H]3[C@@H]1O,test,8,1,1,410671 +pos,POS-C000480,C=C1[C@H](OC(=O)c2ccccc2)C[C@H]2[C@@H](/C=C(\C)C(=O)[C@@]3(OC(C)=O)C[C@H](C)[C@H](OC(=O)c4ccccc4)[C@@H]3[C@H]1OC(C)=O)C2(C)C,test,13,1,1,417853 +pos,POS-C000494,C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1,test,16,1,1,376034 +pos,POS-C000496,C=CC(=O)N1CCC[C@@H](n2nc(C(=O)Nc3ccc(CC(=O)N(C)C)c(C)c3C)c3c(N)ncnc32)C1,test,6,1,1,551557 +pos,POS-C000501,C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4cccc(C)c24)C3)C[C@@H]1CC#N,test,5,1,1,412729 +pos,POS-C000503,C=CC(=O)N1CC[C@@H](Oc2nc(Nc3ccc(N4CCC(N5CCN(C)CC5)CC4)cc3)c(C(N)=O)nc2CC)C1,test,8,1,1,406994 +pos,POS-C000512,C=CC(=O)Nc1cc(Nc2ncc(C(=O)Nc3cc(NC(=O)c4cc(OC)c(OC)c(OC)c4)ccc3C)c(NC)n2)ccc1C,test,8,1,1,412569 +pos,POS-C000514,C=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C,test,8,1,1,393094 +pos,POS-C000525,C=CC(=O)Nc1ccc(CN2C(=O)N(c3cc(OC)cc(OC)c3)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)cc1,test,8,1,1,415026 +pos,POS-C000535,C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3OC)ncc2C(F)(F)F)c1,test,14,1,1,392213 +pos,POS-C000542,C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2Cl)c1,test,8,1,1,366281 +pos,POS-C000549,C=CC(C)(C)C12Nc3c(ccc4c3OC(C)(C)C=C4)C1(O)CC1C(=O)N3CCCC3C(=O)N12,test,5,1,1,387918 +pos,POS-C000558,C=CC(C)(C)c1[nH]cnc1/C=C1\NC(=O)C(C(C)C)NC1=O,test,8,1,1,148996 +pos,POS-C000578,C=CC(N)CCC(=O)O,test,20,1,1,500835 +pos,POS-C000580,C=CC1(C)CC(=O)C(C(CO)COC(C)=O)C12C(=O)Oc1cccc(C)c1C2=O,test,5,1,1,338776 +pos,POS-C000582,C=CC1(C)CC(OC(=O)/C(C)=C\COC(C)=O)C(C(=C)C(=O)O)C(O)C1C(=C)CO,test,8,1,1,345655 +pos,POS-C000583,C=CC1(C)CC(OC(=O)C(=C)C(O)COC(C)=O)C(C(=C)C(=O)OC)C(O)C1C(=C)CO,test,8,1,1,360526 +pos,POS-C000587,C=CC1=C(C)C2=NC1=CC1=NC(=CC3=C(C)C4=C(O)CC(=C5NC(=C2)[C@@H](C)[C@@H]5CCC(=O)O)C4=N3)C(CC)=C1C,test,4,1,1,498669 +pos,POS-C000594,C=CCC(F)(F)C(=O)N1CCN(c2cc(-c3cccnc3)[nH]n2)CC1,test,8,1,1,174344 +pos,POS-C000595,C=CCC1(C(=O)N2CCC(c3nc(C)no3)C2)CCOCC1,test,5,1,1,150671 +pos,POS-C000603,C=CCCCCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C,test,5,1,1,407169 +pos,POS-C000604,C=CCCN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2,test,8,1,1,105657 +pos,POS-C000605,C=CCCS(=O)(=O)N1CCCc2c(cnn2C)C1,test,8,1,1,32065 +pos,POS-C000606,C=CCCn1cc(-c2cc(C(=O)N3CCOCC3)cc3c2ncn3C)c2cc[nH]c2c1=O,test,8,1,1,366633 +pos,POS-C000617,C=CCN1CC(=O)N2[C@@H](Cc3ccc(OP(=O)(O)O)cc3)C(=O)N(Cc3cccc4cn(C)nc34)C[C@@H]2N1C(=O)NCc1ccccc1,test,5,1,1,412603 +pos,POS-C000621,C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](OCCOCCOCCOCCOCCOCCOCCOC)CC[C@@]3(O)[C@H]1C5,test,8,1,1,414571 +pos,POS-C000632,C=CCNc1ncnc2ccc(Br)cc12,test,6,1,1,10034 +pos,POS-C000633,C=CCOC(=O)N1C[C@@H](SC(C)=O)C[C@H]1CO,test,5,1,1,448413 +pos,POS-C000637,C=CCOc1ccccc1OCC(O)CNC(C)C,test,13,1,1,113254 +pos,POS-C000643,C=CC[C@]12C[C@@H](OC)C(=O)C(OC)=C1O[C@@H](c1cc(OC)c3c(c1)OCO3)[C@@H]2C,test,8,1,1,341738 +pos,POS-C000647,C=CCc1cc(OC)c(O)c(C(C)C(=O)c2ccc(OC)c(OC)c2)c1,test,5,1,1,319095 +pos,POS-C000658,C=CCn1c(CSc2ccccc2[N+](=O)[O-])n[nH]c1=S,test,5,1,1,24611 +pos,POS-C000663,C=C[C@@H]1C2=CCOC(=O)C2=CO[C@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,test,5,1,1,345502 +pos,POS-C000685,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1C[C@@H]1N[C@H](C(=O)O)Cc2c1[nH]c1ccccc21,test,8,1,1,399746 +pos,POS-C000688,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3Cc4c([nH]c5ccccc5c4=O)[C@@H]3C[C@H]21,test,8,1,1,386294 +pos,POS-C000691,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)OCC[C@H]21,test,5,1,1,326110 +pos,POS-C000699,C=Cc1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)O)C(CCC(=O)O)=C4C)c(C)c3C=C,test,5,1,1,413740 +pos,POS-C000706,CC#CC(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1,test,32,1,1,374674 +pos,POS-C000712,CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C,test,13,1,1,550515 +pos,POS-C000727,CC(=C\C(=O)O)/C=C(\C)CC(C)CCCCC(O)C(CO)C(=O)OC(CCCCC(C)C/C(C)=C/C(C)=C/C(=O)O)C(CO)C(=O)O,test,7,1,1,416605 +pos,POS-C000742,CC(=O)C(C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1CCC(C)C,test,5,1,1,111206 +pos,POS-C000746,CC(=O)C1=C(C)NC(C)CC1=O,test,8,1,1,442029 +pos,POS-C000770,CC(=O)COc1cc(OCC(C)=O)c2c(C)cc(=O)oc2c1,test,10,1,1,129097 +pos,POS-C000773,CC(=O)CSc1nc(SCC(C)=O)c2cnc(N3CCOCC3)nc2n1,test,8,1,1,140318 +pos,POS-C000789,CC(=O)N(C)C1CCN(C(=O)NCCc2cccc3[nH]ccc23)CC1,test,5,1,1,268982 +pos,POS-C000790,CC(=O)N(C)C1CCN(C(=O)NCc2csc3ccccc23)CC1,test,5,1,1,227796 +pos,POS-C000793,CC(=O)N(C)C1CCN(c2c(C)c(C)nc3ncnn23)CC1,test,4,1,1,111439 +pos,POS-C000797,CC(=O)N(C)CC(=O)N1CCCC1Cc1cccc(F)c1,test,5,1,1,145078 +pos,POS-C000798,CC(=O)N(C)CC(=O)N1CCCc2c1ccc1c2ncn1C,test,5,1,1,519346 +pos,POS-C000802,CC(=O)N(C)c1c(F)cccc1C(=O)O,test,8,1,1,251 +pos,POS-C000805,CC(=O)N(C)c1ccc(NC(=O)c2ccc(-c3ccccc3)cc2)cc1,test,8,1,1,331541 +pos,POS-C000823,CC(=O)N(Cc1ccc(F)cc1)C1=C(NCc2ccccc2)C(=O)c2ccccc2C1=O,test,5,1,1,383427 +pos,POS-C000832,CC(=O)N(c1ccccc1)C1CC(C)N(C(=O)C(C)C)c2ccccc21,test,5,1,1,340779 +pos,POS-C000839,CC(=O)N1CC(C(=O)N2c3ccccc3CCC2C(=O)Nc2ccccc2)Oc2ccccc21,test,5,1,1,496679 +pos,POS-C000848,CC(=O)N1CC2CC(C)N(c3ccc4nnc(C)n4n3)C2C1,test,12,1,2,107202 +pos,POS-C000853,CC(=O)N1CC2CC(C1)c1cc([N+](=O)[O-])c([N+](=O)[O-])cc12,test,5,1,1,40601 +pos,POS-C000856,CC(=O)N1CCC(C(=O)N2CC3(CC(c4ccccc4)C3)C2)CC1,test,8,1,1,296530 +pos,POS-C000862,CC(=O)N1CCC(C(=O)NCc2nccnc2-c2ccco2)CC1,test,8,1,1,469505 +pos,POS-C000869,CC(=O)N1CCC(C(=O)O)C1,test,5,1,1,431593 +pos,POS-C000870,CC(=O)N1CCC(C(=O)O)CC1,test,8,1,1,501729 +pos,POS-C000875,CC(=O)N1CCC(CC(=O)N2CCCCC2CCN2CCCC2)CC1,test,8,1,1,541149 +pos,POS-C000877,CC(=O)N1CCC(CN(C)C(=O)NCc2ccc(F)c(C)c2)C1,test,8,1,1,470876 +pos,POS-C000881,CC(=O)N1CCC(CNC(=O)N2CCCN(CC(F)(F)F)CC2)CC1,test,8,1,1,154526 +pos,POS-C000883,CC(=O)N1CCC(CNC(=O)c2cc[nH]c2C2CC2)CC1,test,5,1,1,150354 +pos,POS-C000884,CC(=O)N1CCC(CNC(=O)c2ccn(C)c2)CC1,test,5,1,1,76756 +pos,POS-C000886,CC(=O)N1CCC(Cn2cnc3scc(-c4ccc(C)o4)c3c2=O)CC1,test,5,1,1,256484 +pos,POS-C000888,CC(=O)N1CCC(NC(=O)CCn2cc(Cl)cn2)c2ccccc21,test,5,1,1,174204 +pos,POS-C000891,CC(=O)N1CCC(NC(=O)NC(C)Cc2ccc(O)cc2)CC1,test,5,1,1,194454 +pos,POS-C000893,CC(=O)N1CCC(NC(=O)c2cc(-c3ccccc3)nc3c2c(C)nn3C)c2ccccc21,test,8,1,1,384691 +pos,POS-C000902,CC(=O)N1CCC(c2nc(-c3ccc4c(c3)ncn4CCN3CCCC3)no2)CC1,test,8,1,1,343620 +pos,POS-C000905,CC(=O)N1CCC2(CC1)CC(=O)c1ccc(OCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)cc1O2,test,8,1,1,551115 +pos,POS-C000909,CC(=O)N1CCCC(C(=O)NS(=O)(=O)c2ccc(C)c(C)c2)C1,test,5,1,1,463962 +pos,POS-C000914,CC(=O)N1CCCCC1C(=O)N1CCN(c2ccc(F)cn2)CC1,test,5,1,1,189726 +pos,POS-C000927,CC(=O)N1CCCN(c2ccc(F)cc2NC(=O)NC(C)(C)CO)CC1,test,8,1,1,235722 +pos,POS-C000929,CC(=O)N1CCCc2cc(NC(=O)Cc3ccc(-c4ccccc4)cc3)ccc21,test,8,1,1,375552 +pos,POS-C000933,CC(=O)N1CCCc2ccc(S(=O)(=O)N(Cc3ccc(C#N)cc3)CC(C)C)cc21,test,5,1,1,547570 +pos,POS-C000939,CC(=O)N1CCN(C(=O)Cc2cc(-c3cccs3)on2)CC1,test,5,1,1,96803 +pos,POS-C000941,CC(=O)N1CCN(C(=O)NCCc2ccc(Cl)cc2)CCC12CCOCC2,test,5,1,1,484738 +pos,POS-C000946,CC(=O)N1CCN(C(=O)c2cn(Cc3ccc(F)cc3)nc2OCc2ccc(F)cc2)CC1,test,8,1,1,365216 +pos,POS-C000949,CC(=O)N1CCN(C(C)c2nc(C(C)C)no2)CC1,test,5,1,1,52979 +pos,POS-C000955,CC(=O)N1CCN(CC#CCOC2CCN(c3nccn4nccc34)CC2)CC1,test,8,1,1,324621 +pos,POS-C000959,CC(=O)N1CCN(CCOc2ccc(C3CCN(C4=Nn5c(nnc5C(F)(F)F)CC4)CC3)cc2)CC1,test,22,1,1,381083 +pos,POS-C000961,CC(=O)N1CCN(Cc2cn(CCOc3cccc4ccccc34)nn2)CC1,test,8,1,1,320537 +pos,POS-C000965,CC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)c2ccccc21,test,5,1,1,468046 +pos,POS-C000970,CC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)Nc2cccnc2)cn3C2CC2)CC1,test,5,1,1,548852 +pos,POS-C000976,CC(=O)N1CCN(c2ccccc2NC(=O)c2sc3ccccc3c2Cl)CC1,test,5,1,1,307811 +pos,POS-C000979,CC(=O)N1CCN(c2ncnc3[nH]c(C)c(C)c23)CC1,test,8,1,1,73940 +pos,POS-C000987,CC(=O)N1CCc2c(c(Nc3ccc(-c4cnn(C)c4)cc3F)nn2[C@H]2CCOC2)C1,test,5,1,1,339244 +pos,POS-C000989,CC(=O)N1CCc2cc(C(=O)NCC(O)c3cc(C)cc(C)c3)ccc21,test,5,1,1,487724 +pos,POS-C000991,CC(=O)N1CCc2cc(C(=O)O)ccc21,test,5,1,1,12189 +pos,POS-C000992,CC(=O)N1CCc2cc(C)c(S(=O)(=O)N3CCOCC3)cc21,test,7,1,1,106067 +pos,POS-C001010,CC(=O)N1CCc2sc(C(=O)O)cc2C1,test,8,1,1,2181 +pos,POS-C001011,CC(=O)N1CCc2sc(S(=O)(=O)N3CCN(c4ccccc4F)CC3)cc2C1,test,8,1,1,258461 +pos,POS-C001015,CC(=O)N1C[C@H](O)C[C@@H]1C(=O)NC(C)c1ccc(NC(=O)C2CC2)cc1,test,5,1,1,267258 +pos,POS-C001016,CC(=O)N1C[C@H](O)C[C@@H]1C(=O)N[C@H]1CN(CC(F)(F)F)C[C@@H]1c1ccccc1,test,8,1,1,263755 +pos,POS-C001022,CC(=O)N1Cc2ccc(NS(=O)(=O)c3cc(F)cc(Cl)c3)cc2C1,test,8,1,1,119893 +pos,POS-C001028,CC(=O)N1N=C(c2ccccc2NS(C)(=O)=O)CC1c1cccc2nccnc12,test,5,1,1,280678 +pos,POS-C001034,CC(=O)N1c2ccccc2CC1C(=O)O,test,5,1,1,12167 +pos,POS-C001037,CC(=O)N=C(Nc1nc(C)cc(C)n1)Nc1ccc(Cl)cc1Cl,test,5,1,1,89128 +pos,POS-C001038,CC(=O)N=C1SC2CS(=O)(=O)CC2N1c1ccccc1,test,8,1,1,42252 +pos,POS-C001045,CC(=O)NC(C(=O)OC1CCC(C)(C)C2CC=C3C(=O)OCC3C12C)C(C)C,test,5,1,1,346613 +pos,POS-C001059,CC(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NC(CO)C(=O)NC(CO)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(CCC(=O)O)C(=O)NC(CCC(N)=O)C(=O)O,test,3,1,1,419081 +pos,POS-C001073,CC(=O)NC1(C(=O)O)CCC(C)CC1,test,8,1,1,5736 +pos,POS-C001074,CC(=O)NC1(C(=O)O)CCC(c2ccccc2)CC1,test,8,1,1,104678 +pos,POS-C001079,CC(=O)NC1=NN(C(C)=O)C(C)(c2ccccc2)S1,test,5,1,1,43510 +pos,POS-C001080,CC(=O)NC1=NN(C(C)=O)C(c2ccc(Br)cc2)S1,test,5,1,1,449156 +pos,POS-C001082,CC(=O)NC1=NN(C(C)=O)C2(S1)C(=O)N(Cc1ccccc1)c1ccc(Br)cc12,test,5,1,1,276061 +pos,POS-C001092,CC(=O)NC1CCC(NCc2ccc3c(c2)oc(=O)n3C)CC1,test,5,1,1,190165 +pos,POS-C001096,CC(=O)NC1CCCN(Cc2nc(-c3ccc(Cl)cc3)no2)C1,test,8,1,1,137021 +pos,POS-C001106,CC(=O)NCC(=O)N1CCCC(Cc2nc(C3CC3)no2)C1,test,5,1,1,111148 +pos,POS-C001111,CC(=O)NCC(=O)NC1CCN(c2ccc(-c3cccc(F)c3)nn2)CC1,test,5,1,1,258589 +pos,POS-C001113,CC(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)O,test,4,1,1,423009 +pos,POS-C001116,CC(=O)NCC1CCCN(C)C1c1cnn(C)c1,test,8,1,1,52914 +pos,POS-C001119,CC(=O)NCC1CCN(C(=O)c2ccc(-c3noc(C(F)(F)F)n3)cc2)CC1,test,5,1,1,212979 +pos,POS-C001120,CC(=O)NCC1CCN(C(=O)c2ccc(F)cc2C)CC1,test,8,1,1,145083 +pos,POS-C001123,CC(=O)NCC1CCn2ncc(C(=O)Nc3ncc(C(C)(C)C)s3)c2C1,test,8,1,1,233945 +pos,POS-C001127,CC(=O)NCCCCCCCCCC(C)(C)O,test,5,1,1,455696 +pos,POS-C001130,CC(=O)NCCCCN,test,5,1,1,557452 +pos,POS-C001136,CC(=O)NCCN(C)C(=O)c1ccccc1-c1ncc[nH]1,test,8,1,1,100166 +pos,POS-C001144,CC(=O)NCCc1cnc[nH]1,test,8,1,1,431254 +pos,POS-C001151,CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)CO)CC3)c(F)c2)C(=O)O1,test,5,1,1,475814 +pos,POS-C001153,CC(=O)NC[C@H]1CN(c2ccc(N3CCSCC3)c(F)c2)C(=O)O1,test,5,1,1,141967 +pos,POS-C001155,CC(=O)NCc1ccc(C(=O)N2CCCC2C(=O)Nc2nccs2)cc1,test,8,1,1,219258 +pos,POS-C001156,CC(=O)NCc1ccc(C(=O)O)cc1,test,5,1,1,1988 +pos,POS-C001160,CC(=O)NCc1cn(CC2CCC(C)CC2)nn1,test,8,1,1,52901 +pos,POS-C001162,CC(=O)NCc1nc(-c2ccc(N3CCSCC3)nc2)no1,test,5,1,1,69815 +pos,POS-C001178,CC(=O)N[C@@H](CSSC[C@H](NC(C)=O)C(=O)O)C(=O)O,test,5,1,1,447231 +pos,POS-C001179,CC(=O)N[C@@H](CSc1nc2c(=O)[nH]c(N)nc2n1Cc1ccc(F)cc1)C(=O)O,test,5,1,1,467560 +pos,POS-C001181,CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1,test,15,1,1,329105 +pos,POS-C001188,CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)S,test,5,1,1,359287 +pos,POS-C001198,CC(=O)N[C@H]1[C@H](O[C@@H]2O[C@@H](C[C@@H](O)[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)[C@H](O)[C@H](O)[C@H]2NC(=O)/C=C/CCCCCCCCCCC(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O,test,8,1,1,419265 +pos,POS-C001210,CC(=O)Nc1c(C)cc(C)cc1C(=O)O,test,5,1,1,14953 +pos,POS-C001212,CC(=O)Nc1c(C)ccc(CNC(=O)CSc2nc(-c3ccccc3)cs2)c1C,test,8,1,1,336077 +pos,POS-C001215,CC(=O)Nc1c(I)c(C(=O)O)c(I)c(N(C)C(C)=O)c1I,test,4,1,1,22596 +pos,POS-C001217,CC(=O)Nc1c(OCc2cncn2C)n(C)c2c(C)cccc12,test,8,1,1,181002 +pos,POS-C001225,CC(=O)Nc1cc(C2CC2)nn1C1CCS(=O)(=O)C1,test,8,1,1,506071 +pos,POS-C001240,CC(=O)Nc1ccc(/C=N/NC(N)=S)cc1,test,5,1,1,2921 +pos,POS-C001241,CC(=O)Nc1ccc(C(=O)CS(=O)(=O)c2ccc(C)cc2)cc1,test,5,1,1,169721 +pos,POS-C001253,CC(=O)Nc1ccc(C(=O)NCC2COc3ccccc32)cc1,test,5,1,1,210357 +pos,POS-C001267,CC(=O)Nc1ccc(C2(C(=O)NCc3ccco3)CCC2)cc1,test,8,1,1,217498 +pos,POS-C001279,CC(=O)Nc1ccc(Cc2ccc(NC(C)=O)cc2)cc1,test,8,1,1,171401 +pos,POS-C001284,CC(=O)Nc1ccc(NC(=O)C2CCCN(c3ccc(-c4ccc(Cl)cc4)nn3)C2)cc1,test,5,1,1,548843 +pos,POS-C001290,CC(=O)Nc1ccc(NC(=O)CSc2nccn2C)cc1,test,8,1,1,67143 +pos,POS-C001304,CC(=O)Nc1ccc(Nc2cc(C3CCC3)nc(C3CC3)n2)cc1,test,16,1,2,259594 +pos,POS-C001317,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)N3CCCCCC3)CC2)cc1,test,5,1,1,532119 +pos,POS-C001321,CC(=O)Nc1ccc(S(=O)(=O)NCCCN2CCOCC2)cc1,test,8,1,1,112736 +pos,POS-C001323,CC(=O)Nc1ccc(S(=O)(=O)NCc2cccnc2)cc1,test,8,1,1,64165 +pos,POS-C001334,CC(=O)Nc1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1,test,7,1,1,328767 +pos,POS-C001339,CC(=O)Nc1cccc(-c2nc(-c3cccc(-c4ccn[nH]4)c3)no2)c1,test,8,1,1,240598 +pos,POS-C001344,CC(=O)Nc1cccc(C(=O)O)c1C,test,8,1,1,2048 +pos,POS-C001355,CC(=O)Nc1cccc(NC(=O)CS(=O)(=O)Cc2ccccc2)c1,test,5,1,1,171798 +pos,POS-C001356,CC(=O)Nc1cccc(NC(=O)N2CCCN(C(=O)C(C)C)CC2)c1,test,8,1,1,235353 +pos,POS-C001357,CC(=O)Nc1cccc(NC(=O)c2cc3c(s2)CCOC3)c1,test,5,1,1,127193 +pos,POS-C001369,CC(=O)Nc1cccc2ccc3c(c12)CN(Cc1ccccc1)CO3,test,10,1,2,308473 +pos,POS-C001377,CC(=O)Nc1cnn(C2CCN(C(=O)COc3ccc(Cl)cc3Cl)C2)c1,test,8,1,1,169992 +pos,POS-C001384,CC(=O)Nc1nc(-c2ccc3c(c2)Cc2ccccc2-3)cs1,test,8,1,1,200455 +pos,POS-C001391,CC(=O)Nc1nc(C)c(-c2csc(Nc3ccccc3)n2)s1,test,8,1,1,88621 +pos,POS-C001398,CC(=O)Nc1nc2ccc(-c3cnc(C)c(NC(=O)OC4CCCCC4)c3)cc2s1,test,24,1,1,338213 +pos,POS-C001404,CC(=O)Nc1nsc(N2CCC(C(=O)N3CCN(c4cc(C)ccc4C)CC3)CC2)n1,test,8,1,1,491154 +pos,POS-C001411,CC(=O)OC(C)(C)C(=O)N1CCC(Oc2ccnc(C)n2)CC1,test,8,1,1,151063 +pos,POS-C001419,CC(=O)OC(C)(C)CCC(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)[C@@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C,test,3,1,1,412031 +pos,POS-C001425,CC(=O)OC1C(=O)N(Cc2ccccc2)C1c1ccc(C)cc1,test,5,1,1,250674 +pos,POS-C001442,CC(=O)OC1CCC2(C)C(COc3ccc4ccc(=O)oc4c3)C(C)(O)CCC2C1(C)C,test,5,1,1,388976 +pos,POS-C001455,CC(=O)OCC(=O)[C@@]12N=C(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C,test,13,1,1,380968 +pos,POS-C001461,CC(=O)OCC1(C)C(OC(C)=O)CCC2(C)C1CC(O)C1(C)Oc3cc(-c4cccnc4)oc(=O)c3C(O)C21,test,8,1,1,403462 +pos,POS-C001464,CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CSC(=NC(C)C)NC(C)C)[C@H]2SC1,test,8,1,1,271482 +pos,POS-C001469,CC(=O)OCC1C(=O)CC2CCCC1N2C(=S)Nc1ccccc1,test,10,1,1,224632 +pos,POS-C001470,CC(=O)OCC1OC(O[C@H]2CC[C@@]3(C)C(CC[C@]4(C)C3CC=C3[C@@H]5CC(C)(C)CC[C@]5(C(=O)O)CC[C@]34C)[C@]2(C)CO)C(O)C(O)C1OC1OC(C)C(O)C(OC2OCC(O)C(O)C2O)C1O,test,5,1,1,556767 +pos,POS-C001492,CC(=O)O[C@@H](C[C@@H]1C=C(C)C(=O)O1)[C@H](C)[C@H]1CCC2[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)C(C)(C)C3CC[C@@]2(C)[C@@]12COC(=O)C2,test,4,1,1,422207 +pos,POS-C001503,CC(=O)O[C@@H]1C[C@]23C[C@@](C)(O)[C@H](CC[C@H]2[C@@](C)(O)[C@@H]2[C@@H]4O[C@@H]4C(C)(C)[C@@]12O)[C@H]3O,test,5,1,1,346959 +pos,POS-C001504,CC(=O)O[C@@H]1[C@@H](O)[C@@H](O)[C@H](O[C@H]2[C@H](Oc3c(-c4ccc(O)cc4)oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc(O)c4c3=O)O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@@H]2O)O[C@H]1C,test,8,1,1,420083 +pos,POS-C001507,CC(=O)O[C@@H]1[C@@H](O)[C@H](C)O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)cc(O)c3c2=O)[C@@H]1O,test,5,1,1,402929 +pos,POS-C001511,CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]([C@@]6(C)CC[C@@H](C(C)(C)O)O6)[C@@H](O)C[C@@]3(C)[C@@H]5C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]4C2(C)C)OC[C@H]1O,test,5,1,1,422650 +pos,POS-C001517,CC(=O)O[C@@]12CO[C@@H]1C[C@@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C,test,5,1,1,499985 +pos,POS-C001518,CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C,test,21,1,1,421675 +pos,POS-C001536,CC(=O)O[C@H]1C[C@]2(O)[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1c1ccc(=O)oc1,test,5,1,1,389427 +pos,POS-C001548,CC(=O)O[C@H]1[C@H]2[C@H]([C@@H]3[C@@H](O)[C@@H]4[C@H]([C@H](C)C=C5OC(=O)[C@@](C)(O)[C@@]54C)[C@@]3(C)[C@H]1OC(C)=O)[C@@H](O)C(=O)[C@H]1C[C@@H]3O[C@@H]3[C@H](OC(C)=O)[C@]21C,test,4,1,1,414227 +pos,POS-C001558,CC(=O)Oc1cc(C(C)C)c(OCCN(C)C)cc1C,test,16,1,1,153976 +pos,POS-C001562,CC(=O)Oc1ccc(-c2coc3cc4c(c(O)c3c2=O)C=CC(C)(C)O4)cc1,test,5,1,1,329751 +pos,POS-C001569,CC(=O)Oc1ccc(N2C(=O)C3C4C=CC(C4)C3C2=O)c(C)c1,test,5,1,1,208321 +pos,POS-C001580,CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C,test,13,1,1,546405 +pos,POS-C001582,CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C,test,13,1,1,326160 +pos,POS-C001588,CC(=O)[C@H]1CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C,test,13,1,1,346245 +pos,POS-C001590,CC(=O)c1[nH]cc(CCC(=O)O)c1CC(=O)O,test,8,1,1,15328 +pos,POS-C001594,CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O,test,24,1,1,549580 +pos,POS-C001596,CC(=O)c1c(C)nc(SCC(N)=O)c(C#N)c1-c1ccc(Cl)cc1,test,5,1,1,158800 +pos,POS-C001598,CC(=O)c1c(C)nn2c3ccccc3n(CCN3CCOCC3)c12,test,16,1,2,225405 +pos,POS-C001599,CC(=O)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,test,5,1,1,40438 +pos,POS-C001627,CC(=O)c1ccc(NC(=O)C(C)Cn2nc(C)c(C)c2C)cc1,test,8,1,1,227650 +pos,POS-C001629,CC(=O)c1ccc(NC(=O)CSc2nccc3ccccc23)cc1,test,8,1,1,241616 +pos,POS-C001631,CC(=O)c1ccc(NC(=O)Cn2nc3c(cc2=O)CCCC3)cc1,test,5,1,1,213874 +pos,POS-C001642,CC(=O)c1ccc(S(=O)(=O)N2CCc3ncncc3C2)cc1,test,5,1,1,90765 +pos,POS-C001646,CC(=O)c1ccc2c(c1)C=CC(C)(C)O2,test,5,1,1,42647 +pos,POS-C001655,CC(=O)c1cccc(NC(=O)C2(c3ccc(Cl)cc3)CCCC2)c1,test,8,1,1,281588 +pos,POS-C001659,CC(=O)c1cccc(NC(=O)CS(=O)(=O)c2ccc(F)cc2)c1,test,5,1,1,120942 +pos,POS-C001661,CC(=O)c1cccc(NC(=O)Cn2cc(-c3ccc(C)cc3)c(N(C)C)n2)c1,test,8,1,1,338042 +pos,POS-C001665,CC(=O)c1cccc(NC(=O)c2ccc(-n3cccn3)nc2)c1,test,5,1,1,160023 +pos,POS-C001667,CC(=O)c1cccc(NC(=O)c2ccccc2CCc2ccccc2)c1,test,8,1,1,350369 +pos,POS-C001680,CC(=O)c1cn(CCC(=O)N[C@@H](CC(C)C)C(=O)O)c2ccccc12,test,5,1,1,264370 +pos,POS-C001695,CC(=O)c1oc2nc3c(c(C)nn3-c3ccccc3)c(-c3ccco3)c2c1N,test,4,1,1,303787 +pos,POS-C001698,CC(=O)c1sc(NC(=O)c2ccnn2C)nc1-c1ccccc1,test,5,1,1,516085 +pos,POS-C001701,CC(=O)c1sc2nsc(SCCN3CCOCC3)c2c1N,test,10,1,2,46922 +pos,POS-C001707,CC(C(=O)N(C)Cc1cccc(F)c1)N1CCC(N2CCCC2=O)CC1,test,8,1,1,298637 +pos,POS-C001714,CC(C(=O)N1CCC(c2ccc3cccnc3n2)CC1)n1cccn1,test,8,1,1,256992 +pos,POS-C001716,CC(C(=O)N1CCCCC1C(=O)N1CCOCC1)c1cccnc1,test,8,1,1,233250 +pos,POS-C001724,CC(C(=O)N1CCNC(c2cccc(F)c2)C1)n1cnc2ccccc21,test,8,1,1,284528 +pos,POS-C001727,CC(C(=O)N1CCc2ccccc2C1)S(=O)(=O)C1CCOCC1,test,7,1,1,526309 +pos,POS-C001730,CC(C(=O)N1C[C@H](C(N)=O)[C@@H](C(F)(F)F)C1)c1cnn(C)c1,test,8,1,1,46696 +pos,POS-C001743,CC(C(=O)NCC1CCOCC1)n1nc(C(F)(F)F)ccc1=O,test,5,1,1,71164 +pos,POS-C001752,CC(C(=O)NCc1ccc(Cl)cc1Cl)N1C(=O)NC2(CCCC2)C1=O,test,5,1,1,173810 +pos,POS-C001765,CC(C(=O)Nc1ccc(F)c(F)c1)N1CCCC(n2cccn2)C1,test,8,1,1,178928 +pos,POS-C001771,CC(C(=O)Nc1ccccc1-c1cn2ccccc2n1)n1nc(-c2cccs2)ccc1=O,test,8,1,1,362062 +pos,POS-C001778,CC(C(=O)Nc1ccon1)n1nc(-c2ccccc2)ccc1=O,test,5,1,1,121530 +pos,POS-C001780,CC(C(=O)Nc1cnc2c(c1)COCC2)c1cccc(F)c1,test,8,1,1,166812 +pos,POS-C001785,CC(C(=O)Nc1nccs1)(c1ccccc1)c1ccccc1,test,8,1,1,527939 +pos,POS-C001788,CC(C(=O)O)C(N)c1ccccc1,test,8,1,1,3722 +pos,POS-C001797,CC(C(=O)O)N1CCNC1=O,test,5,1,1,557344 +pos,POS-C001804,CC(C(=O)O)c1cccc(C(=O)c2ccccc2)c1,test,5,1,1,121861 +pos,POS-C001812,CC(C(=O)O)n1ccc2ccccc2c1=O,test,8,1,1,23198 +pos,POS-C001821,CC(C(O)/C=C/C(C)(C)O)C1CCC2(C)C3C(=O)C=C4C(CCC(O)C4(C)C)C3(C)CCC12C,test,8,1,1,407501 +pos,POS-C001825,CC(C)(C#N)c1cc(Cn2cncn2)cc(C(C)(C)C#N)c1,test,16,1,1,176731 +pos,POS-C001832,CC(C)(C(=O)N1CCN(C(=O)c2ccccn2)CC1)N1CCOCC1,test,5,1,1,235361 +pos,POS-C001838,CC(C)(C(=O)NCc1cc2c([nH]c1=O)CCC2)c1ccccc1Br,test,5,1,1,479529 +pos,POS-C001840,CC(C)(C(=O)NCc1cccc2c1CCOC2)N1C(=O)c2ccccc2C1=O,test,5,1,1,334145 +pos,POS-C001842,CC(C)(C(=O)Nc1cc(C2CCCC2)[nH]n1)N1CCOCC1,test,8,1,1,465134 +pos,POS-C001843,CC(C)(C(=O)Nc1ccc(CC2NC(=O)NC2=O)cc1)c1ccccc1,test,8,1,1,482740 +pos,POS-C001853,CC(C)(C(=O)O)c1csc(-c2c(F)cccc2F)n1,test,8,1,1,36726 +pos,POS-C001855,CC(C)(C(=O)O)c1csc(-c2ccccc2F)n1,test,8,1,1,38354 +pos,POS-C001856,CC(C)(C(=O)O)c1csc(I)n1,test,5,1,1,433712 +pos,POS-C001861,CC(C)(C(=O)c1cccnc1)c1cccnc1,test,16,1,1,61448 +pos,POS-C001878,CC(C)(C)C(=O)N1CCC(Cn2cc(-c3ccccn3)nn2)CC1,test,8,1,1,233601 +pos,POS-C001884,CC(C)(C)C(=O)N1CCN(C(=O)c2ccccc2-n2cccn2)CC1,test,8,1,1,265120 +pos,POS-C001890,CC(C)(C)C(=O)N1CCc2ccc(NC(=O)c3ccc(F)cc3Cl)cc21,test,8,1,1,482334 +pos,POS-C001894,CC(C)(C)C(=O)NC(=S)Nc1ccc(OCC2CCCO2)cc1,test,8,1,1,192776 +pos,POS-C001896,CC(C)(C)C(=O)NC1CCC(C(=O)O)CC1,test,8,1,1,33221 +pos,POS-C001908,CC(C)(C)C(=O)NCc1ccnc(OC2CCOCC2)c1,test,8,1,1,152468 +pos,POS-C001911,CC(C)(C)C(=O)Nc1cc(C(F)(F)F)ccc1N1CCCC1,test,13,1,1,144961 +pos,POS-C001919,CC(C)(C)C(=O)Nc1ccccc1C(=O)NCCN1CCOCC1,test,8,1,1,236098 +pos,POS-C001923,CC(C)(C)C(=O)Nc1nc(CC(=O)NCc2c(F)cccc2F)cs1,test,5,1,1,174297 +pos,POS-C001929,CC(C)(C)C(=O)Nc1nnc(-c2ccc3c(c2)OCO3)s1,test,5,1,1,64135 +pos,POS-C001930,CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2C(=O)[C@@H](N=CN3CCCCCC3)[C@H]2SC1(C)C,test,16,1,1,327076 +pos,POS-C001943,CC(C)(C)C(O)CN1CCN(c2ccnc3ccccc23)CC1,test,6,1,1,536291 +pos,POS-C001949,CC(C)(C)C1CCc2c(C(=O)N/N=C/c3cccs3)csc2C1,test,8,1,1,475406 +pos,POS-C001958,CC(C)(C)CC(=O)N1CC(CC(=O)O)c2ccccc21,test,5,1,1,147164 +pos,POS-C001965,CC(C)(C)CC(=O)Nc1nc(CC(=O)O)cs1,test,5,1,1,17423 +pos,POS-C001969,CC(C)(C)CC(C)(C)NC(=O)c1cc(-n2cnnc2)ccc1Cl,test,8,1,1,189447 +pos,POS-C001986,CC(C)(C)Cc1nnc(NC(=O)CCCc2ccccc2)s1,test,8,1,1,190728 +pos,POS-C001987,CC(C)(C)Cc1noc2ncc(C(=O)O)cc12,test,5,1,1,450055 +pos,POS-C001989,CC(C)(C)N(Cc1ccccc1)C(=O)c1cc2ccccc2o1,test,5,1,1,285622 +pos,POS-C001994,CC(C)(C)N1CCC(c2ccccc2)(c2ccccc2)CC1,test,8,1,1,322782 +pos,POS-C001998,CC(C)(C)NC(=O)C1CCN(C(c2ccccc2)c2ccccc2)C1,test,8,1,1,343019 +pos,POS-C002000,CC(C)(C)NC(=O)C1CCN(CCCOc2ccccc2)C1,test,8,1,1,236716 +pos,POS-C002009,CC(C)(C)NC(=O)C1CCN(c2ccnc(C(F)(F)F)c2)C1,test,5,1,1,105506 +pos,POS-C002014,CC(C)(C)NC(=O)C1CCN(c2ncc(Br)cn2)C1,test,5,1,1,49823 +pos,POS-C002019,CC(C)(C)NC(=O)CCc1ccc2nc(-c3ccccc3)[nH]c2c1,test,8,1,1,289314 +pos,POS-C002022,CC(C)(C)NC(=O)COc1ccc(CNC2CCCCCC2)cc1,test,5,1,1,301819 +pos,POS-C002025,CC(C)(C)NC(=O)COc1ccc(CNn2nnnc2N)cc1,test,5,1,1,77439 +pos,POS-C002026,CC(C)(C)NC(=O)CSCc1cc(-c2ccc(Cl)cc2)no1,test,5,1,1,136738 +pos,POS-C002031,CC(C)(C)NC(=O)N1C2CCC1CC(n1cc(Cl)cn1)C2,test,5,1,1,112009 +pos,POS-C002035,CC(C)(C)NC(=O)N1CCC(Oc2cnc3ccccc3n2)C1,test,16,1,2,187862 +pos,POS-C002040,CC(C)(C)NC(=O)NC(=O)CN[C@H]1Cc2ccccc2O[C@@H]1C(F)(F)F,test,8,1,1,186142 +pos,POS-C002046,CC(C)(C)NC(=O)Nc1cccc(C(=O)O)c1,test,8,1,1,29328 +pos,POS-C002048,CC(C)(C)NC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CCN1,test,5,1,1,79986 +pos,POS-C002051,CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1,test,14,1,1,418068 +pos,POS-C002060,CC(C)(C)NC(=O)c1cncn1C1CCN(c2ccc(-c3nnc(C(F)(F)F)o3)cn2)CC1,test,5,1,1,317183 +pos,POS-C002072,CC(C)(C)NC[C@H](O)COc1cccc2c1CCCC2=O,test,16,1,1,471265 +pos,POS-C002088,CC(C)(C)OC(=O)N(CCC(=O)O)Cc1cccnc1,test,8,1,1,455215 +pos,POS-C002091,CC(C)(C)OC(=O)N1CC(CC2CCNCC2)C1,test,8,1,1,79842 +pos,POS-C002108,CC(C)(C)OC(=O)N1CCC(CC(=O)N2C3CCC2CC(n2cncn2)C3)CC1,test,8,1,1,327107 +pos,POS-C002114,CC(C)(C)OC(=O)N1CCC(N)(c2ccccc2)CC1,test,5,1,1,521055 +pos,POS-C002117,CC(C)(C)OC(=O)N1CCC(OCc2nc(-c3ccncc3)no2)CC1,test,8,1,1,231965 +pos,POS-C002128,CC(C)(C)OC(=O)N1CCC2(CC1)CC(N)CO2,test,5,1,1,53575 +pos,POS-C002130,CC(C)(C)OC(=O)N1CCC2(CC1)CNCCO2,test,8,1,1,53562 +pos,POS-C002133,CC(C)(C)OC(=O)N1CCC2(CCC(=O)N2)CC1,test,5,1,1,52773 +pos,POS-C002175,CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(Br)[nH]1,test,5,1,1,450605 +pos,POS-C002178,CC(C)(C)OC(=O)N1CCN(CC2CNC2)CC1,test,8,1,1,53775 +pos,POS-C002183,CC(C)(C)OC(=O)N1CCN(c2ccc(Br)cn2)CC1,test,5,1,1,75045 +pos,POS-C002191,CC(C)(C)OC(=O)N1CCN(c2ncc(N)cn2)CC1,test,5,1,1,52289 +pos,POS-C002199,CC(C)(C)OC(=O)N1CCN[C@@H](Cc2ccccc2)C1,test,5,1,1,521050 +pos,POS-C002210,CC(C)(C)OC(=O)N1CCc2nc(I)[nH]c2C1,test,8,1,1,17313 +pos,POS-C002226,CC(C)(C)OC(=O)N1C[C@H]2C[C@@H]1C(C(=O)O)N2Cc1ccccc1,test,8,1,1,231357 +pos,POS-C002235,CC(C)(C)OC(=O)NC1CCCN(Cc2cnc(Cl)s2)C1,test,8,1,1,77690 +pos,POS-C002237,CC(C)(C)OC(=O)NC1CCN(C(c2cccc(F)c2)c2sc3ncnn3c2O)CC1,test,8,1,1,321504 +pos,POS-C002241,CC(C)(C)OC(=O)NC1CCN(Cc2cnc(Cl)s2)CC1,test,8,1,1,77698 +pos,POS-C002243,CC(C)(C)OC(=O)NC1CN(c2ncnc3ccsc23)C1,test,5,1,1,72221 +pos,POS-C002256,CC(C)(C)OC(=O)NCCOc1cncc(Br)c1,test,5,1,1,30010 +pos,POS-C002260,CC(C)(C)OC(=O)NC[C@H]1CCC(F)(F)CN1,test,8,1,1,19005 +pos,POS-C002264,CC(C)(C)OC(=O)NCc1nnc2ccc(Cl)nn12,test,5,1,1,15481 +pos,POS-C002288,CC(C)(C)OC(=O)Nc1cnc2ccc(Br)cc2c1,test,8,1,1,62632 +pos,POS-C002295,CC(C)(C)O[C@H]1CN[C@H](C(=O)O)C1,test,8,1,1,502560 +pos,POS-C002297,CC(C)(C)Oc1ccc(C(=O)O)nc1,test,8,1,1,3889 +pos,POS-C002299,CC(C)(C)S(=O)(=O)C1CCN(C(=O)c2ccc3ccccc3c2)C1,test,10,1,2,535435 +pos,POS-C002302,CC(C)(C)S(=O)(=O)c1cc2c(Nc3ccc4scnc4c3)ccnc2cc1O,test,16,1,2,482093 +pos,POS-C002309,CC(C)(C)Sc1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2ccc(OCc3ccc4ccccc4n3)cc12,test,8,1,1,413786 +pos,POS-C002310,CC(C)(C)[C@@H](CO)NC(=O)c1nn(-c2c[n+]([O-])ccn2)c2c1C[C@@H]1C[C@H]21,test,8,1,1,229516 +pos,POS-C002321,CC(C)(C)c1[nH]cnc1C(=O)O,test,7,1,1,558350 +pos,POS-C002330,CC(C)(C)c1cc(C(=O)NCc2cccnc2)nc2ccnn12,test,8,1,1,177103 +pos,POS-C002333,CC(C)(C)c1cc(C(=O)O)nn1Cc1cccnc1,test,8,1,1,68755 +pos,POS-C002344,CC(C)(C)c1cc(NC(=O)c2ccnc(OCC3CC3)c2)on1,test,8,1,1,183372 +pos,POS-C002345,CC(C)(C)c1cc(NC(=O)c2csc3ccccc23)no1,test,16,1,1,126905 +pos,POS-C002348,CC(C)(C)c1ccc(-c2nc3ccccc3[nH]2)cc1,test,6,1,1,171299 +pos,POS-C002352,CC(C)(C)c1ccc(-c2nnc3sc(-c4ccc5c(c4)OCCO5)nn23)cc1,test,5,1,1,309024 +pos,POS-C002369,CC(C)(C)c1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)N2CCOCC2)cc1,test,5,1,1,547580 +pos,POS-C002370,CC(C)(C)c1ccc(C(=O)NCC(=O)NC(C(=O)O)C2CC2)cc1,test,5,1,1,231142 +pos,POS-C002374,CC(C)(C)c1ccc(C(=O)NCCCNC(=O)c2ccco2)cc1,test,8,1,1,264216 +pos,POS-C002377,CC(C)(C)c1ccc(C(=O)NNC(=O)CCc2ccccc2)cc1,test,5,1,1,292421 +pos,POS-C002378,CC(C)(C)c1ccc(C(=O)Nc2cc(-c3ccccn3)no2)cc1,test,8,1,1,249375 +pos,POS-C002401,CC(C)(C)c1ccc(N2CCN(Cc3ncon3)CC2)nn1,test,8,1,1,111474 +pos,POS-C002408,CC(C)(C)c1ccc(NC(=O)N2CCC(S(C)(=O)=O)C2)cc1,test,8,1,1,464481 +pos,POS-C002416,CC(C)(C)c1ccc(OCC(=O)NNC(=O)C2CCCCC2)cc1,test,5,1,1,271265 +pos,POS-C002429,CC(C)(C)c1ccc(S(=O)(=O)N(C[C@H](O)[C@@H](N)c2ccc(OC(F)(F)F)cc2)C2CCC2)cc1,test,5,1,1,370931 +pos,POS-C002433,CC(C)(C)c1ccc(S(=O)(=O)NCC(=O)N2CCCCC2)cc1,test,8,1,1,471508 +pos,POS-C002435,CC(C)(C)c1ccc(S(=O)(=O)NCc2ccc(C(=O)Nc3cccnc3)cc2)cc1,test,8,1,1,354917 +pos,POS-C002441,CC(C)(C)c1ccc2nnc(C3CCN(C(=O)C4COc5ccccc5C4)CC3)n2n1,test,5,1,1,369534 +pos,POS-C002453,CC(C)(C)c1cn(C2CC3CCC(C2)N3CCc2ccccc2)nn1,test,5,1,1,488806 +pos,POS-C002455,CC(C)(C)c1cn(C2CC3CCC(C2)N3Cc2nnco2)nn1,test,5,1,1,521263 +pos,POS-C002468,CC(C)(C)c1coc(CNC(=O)N2CCC[C@@H](C(=O)O)C2)n1,test,8,1,1,112555 +pos,POS-C002469,CC(C)(C)c1csc(-c2csc(S(=O)(=O)N3CCN(c4ccccn4)CC3)c2)n1,test,8,1,1,293233 +pos,POS-C002479,CC(C)(C)c1csc(NC(=O)CSc2ncccn2)n1,test,5,1,1,507866 +pos,POS-C002486,CC(C)(C)c1nc(C(F)F)c(C(=O)O)o1,test,5,1,1,559128 +pos,POS-C002490,CC(C)(C)c1nc(CCNC(=O)N[C@H]2c3ccccc3C[C@H]2O)cs1,test,8,1,1,267001 +pos,POS-C002492,CC(C)(C)c1nc(CNc2ccc3c(c2)CCCC(=O)N3)cs1,test,8,1,1,228810 +pos,POS-C002493,CC(C)(C)c1nc2c(c(N3CCN(c4cnsn4)CC3)n1)CCC2,test,8,1,1,193687 +pos,POS-C002512,CC(C)(C)c1nnc(C(=O)O)s1,test,5,1,1,501086 +pos,POS-C002519,CC(C)(C)c1nnc(SCC(=O)c2ccccc2)n(N)c1=O,test,8,1,1,100339 +pos,POS-C002527,CC(C)(C)c1nsc(N2CC(S(C)(=O)=O)C2)n1,test,8,1,1,5538 +pos,POS-C002533,CC(C)(C)n1c(=O)c2ccc(F)cc2n1CC(=O)N1CCN(c2ccccc2)CC1,test,8,1,1,356783 +pos,POS-C002537,CC(C)(C)n1cc(C(=O)N2CCCC2Cc2c(F)cccc2Cl)nn1,test,8,1,1,223301 +pos,POS-C002544,CC(C)(C)n1cc(CNC(=O)NCC2CCC2)c(=O)[nH]c1=O,test,8,1,1,460424 +pos,POS-C002552,CC(C)(C)n1nc(-c2ccc(Cl)cc2)c2c(N)ncnc21,test,5,1,1,92254 +pos,POS-C002570,CC(C)(CC(=O)N1CCCC1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N,test,8,1,1,153427 +pos,POS-C002574,CC(C)(CC1CCCN(C(=O)[C@H]2C3CCC(CC3)[C@@H]2C(F)(F)F)C1)C(N)=O,test,8,1,1,301482 +pos,POS-C002575,CC(C)(CC1CCCN(c2ncncc2Cl)C1)C(N)=O,test,5,1,1,76441 +pos,POS-C002577,CC(C)(CCCCCC(O)CCCCCC(C)(C)C(=O)O)C(=O)O,test,5,1,1,273374 +pos,POS-C002593,CC(C)(CO)NCc1ccc(-c2ccc(Cl)cc2Cl)o1,test,5,1,1,94978 +pos,POS-C002596,CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO,test,5,1,1,347408 +pos,POS-C002597,CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)O,test,20,1,1,443416 +pos,POS-C002599,CC(C)(CO)c1cc2cc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)c(F)cc2n1C[C@@H](O)CO,test,13,1,1,385638 +pos,POS-C002600,CC(C)(COCc1ccccc1)NC(=O)Nc1ccc(=O)n(Cc2ccccc2)c1,test,8,1,1,368061 +pos,POS-C002601,CC(C)(C[C@@](O)(Cc1cc2ccncc2[nH]1)C(F)(F)F)c1cc(F)ccc1O,test,7,1,1,482407 +pos,POS-C002629,CC(C)(Nc1ccc(Cl)cc1)C(=O)O,test,8,1,1,2399 +pos,POS-C002631,CC(C)(O)C(C)(C)NC(=O)c1ccc(-n2cncn2)nc1,test,5,1,1,510870 +pos,POS-C002632,CC(C)(O)C(O)CCC(CO)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(O)C(O)C(C)(C)C1CC3,test,8,1,1,554118 +pos,POS-C002636,CC(C)(O)C1CCCN1C(=O)[C@@H]1C[C@H]1c1ccccc1,test,5,1,1,191663 +pos,POS-C002643,CC(C)(O)CN1CCN(C(=O)NC2CC(c3ccc(Cl)cc3)C2)CC1,test,8,1,1,481001 +pos,POS-C002653,CC(C)(O)[C@@H](O)COc1c2ccoc2cc2oc(=O)ccc12,test,8,1,1,129233 +pos,POS-C002666,CC(C)(O)[C@H]1CC[C@@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]56C[C@@]46CC[C@]23C)O1,test,5,1,1,420377 +pos,POS-C002670,CC(C)(O)c1ccc2c(c1)ncn2-c1cccc(-c2ccccc2C#N)c1,test,4,1,1,348563 +pos,POS-C002676,CC(C)(O)c1coc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)c1,test,5,1,1,292736 +pos,POS-C002680,CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(O)COc1c2ccoc2cc2oc(=O)ccc12,test,7,1,1,341595 +pos,POS-C002683,CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1Cc2cc3ccc(=O)oc3cc2O1,test,8,1,1,294296 +pos,POS-C002690,CC(C)(Oc1ccc(Cl)cc1)C(=O)NC1[C@@H]2CC3C[C@H]1CC(NS(C)(=O)=O)(C3)C2,test,5,1,1,543808 +pos,POS-C002701,CC(C)/C(=N\NS(=O)(=O)c1ccc(Br)cc1)c1cccs1,test,5,1,1,62665 +pos,POS-C002703,CC(C)/C=C1\NC(=O)C(C(C)C)n2c1nc1c(c2=O)C=CC=CO1,test,5,1,1,221135 +pos,POS-C002704,CC(C)/C=C1\NC(=O)C(C(C)C)n2c1nc1ccccc1c2=O,test,8,1,1,530486 +pos,POS-C002711,CC(C)=CC(=O)O[C@H]1Cc2cc3ccc(=O)oc3cc2OC1(C)C,test,8,1,1,254557 +pos,POS-C002722,CC(C)=CCC/C(C)=C/COc1ccc2oc3cc(O)cc(O)c3c(=O)c2c1,test,5,1,1,354247 +pos,POS-C002745,CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C,test,5,1,1,421450 +pos,POS-C002750,CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O)C[C@]12C,test,5,1,1,416980 +pos,POS-C002760,CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C,test,8,1,1,423482 +pos,POS-C002762,CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)CC1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)C3CC[C@]12C,test,8,1,1,426629 +pos,POS-C002784,CC(C)=CCc1c(O)cc(-c2cc3ccc(O)cc3o2)cc1O,test,5,1,1,247776 +pos,POS-C002794,CC(C)=CCc1c(O)ccc(C(=O)/C=C/c2ccc(O)cc2)c1O,test,5,1,1,283875 +pos,POS-C002800,CC(C)=CCc1c2c(c(O)c3c1OC1Oc4cc(O)ccc4C1(O)C3=O)C=CC(C)(C)O2,test,5,1,1,376435 +pos,POS-C002804,CC(C)=CCc1c2c(cc3ccc(=O)oc13)CC(C(C)(C)O)O2,test,5,1,1,480049 +pos,POS-C002808,CC(C)=CCc1cc(-c2coc3c(CC=C(C)C)c(O)cc(O)c3c2=O)ccc1O,test,8,1,1,377810 +pos,POS-C002818,CC(C)=CCc1cc2c(cc1O)O[C@H](c1ccc(O)cc1)CC2=O,test,5,1,1,283880 +pos,POS-C002823,CC(C)=C[C@@H]1CO[C@]23C[C@]4(CO2)[C@H](CC[C@@H]2[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](CO)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]24C)[C@H]3[C@@]1(C)O,test,8,1,1,500120 +pos,POS-C002830,CC(C)C(=O)C1(C(C)CC(=O)O)CCC(C)C(=O)C1,test,5,1,1,114196 +pos,POS-C002838,CC(C)C(=O)N1CCCN(C(=O)C2(S(C)(=O)=O)CCCC2)CC1,test,8,1,1,154919 +pos,POS-C002844,CC(C)C(=O)N1CCCc2ccc(NC(=O)NCC3CCCO3)cc21,test,5,1,1,536469 +pos,POS-C002845,CC(C)C(=O)N1CCCc2ccc(NC(=O)c3ccco3)cc21,test,8,1,1,217514 +pos,POS-C002852,CC(C)C(=O)NC(=S)Nc1cccc(Cl)c1N1CCCCC1,test,8,1,1,147768 +pos,POS-C002863,CC(C)C(=O)NCCS(=O)(=O)N1CCN(CCc2ccccc2)CC1,test,8,1,1,237403 +pos,POS-C002867,CC(C)C(=O)Nc1cc(C(=O)N2CCN(C3CCS(=O)(=O)C3)CC2)ccn1,test,8,1,1,235441 +pos,POS-C002873,CC(C)C(=O)Nc1ccc(C(=O)NCCNC(=O)CCC2CCCCC2)cc1,test,5,1,1,491330 +pos,POS-C002877,CC(C)C(=O)Nc1ccc(S(=O)(=O)NCCCN2CCOC(c3ccccc3)C2)cc1,test,8,1,1,359627 +pos,POS-C002888,CC(C)C(=O)Nc1ncc(Cc2cccc(Cl)c2Cl)s1,test,5,1,1,60251 +pos,POS-C002893,CC(C)C(=O)OC[C@H]1O[C@@H](n2ccc(NO)nc2=O)[C@H](O)[C@@H]1O,test,13,1,1,452591 +pos,POS-C002894,CC(C)C(=O)Oc1ccc(CO)cc1[C@H](CCN(C(C)C)C(C)C)c1ccccc1,test,32,1,1,389516 +pos,POS-C002896,CC(C)C(C(=O)N(C)C(C)C(N)=O)N(C)C(=O)C1CCCN1C(=O)/C=C/C=C/C(O)C(C)O,test,8,1,1,493418 +pos,POS-C002901,CC(C)C(C(=O)NC1CCC(O)CC1)N1CCCC1=O,test,5,1,1,114696 +pos,POS-C002915,CC(C)C(C)CC(=O)NS(=O)(=O)c1ccc2c(c1)OCO2,test,5,1,1,74843 +pos,POS-C002919,CC(C)C(Cn1ccnn1)NC(=O)Cc1cccc2ccccc12,test,8,1,1,259700 +pos,POS-C002922,CC(C)C(N)(C(=O)O)c1ccccc1,test,5,1,1,16870 +pos,POS-C002930,CC(C)C(NC(=O)Nc1ccccc1)C(=O)O,test,5,1,1,29367 +pos,POS-C002933,CC(C)C(NC(=O)c1cc2ccccc2cc1O)C(=O)O,test,5,1,1,132753 +pos,POS-C002934,CC(C)C(NC(=O)c1ccc(C(=O)O)cn1)c1nc2ccccc2[nH]1,test,8,1,1,529266 +pos,POS-C002940,CC(C)C(NC(=O)c1ccccc1-n1cnnn1)c1nc2ccccc2n1C(C)C,test,7,1,1,340212 +pos,POS-C002947,CC(C)C(Nc1nc2c(cnn2C)c(=O)[nH]1)c1ccc(Cl)cc1F,test,7,1,1,129453 +pos,POS-C002960,CC(C)C1=CC(=O)[C@@](C)([C@H]2[C@H](O)C[C@@]3(C)[C@@H]4CC=C5[C@@H](CC[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C5(C)C)[C@]4(C)C(=O)C[C@]23C)O1,test,8,1,1,420125 +pos,POS-C002962,CC(C)C1=Cc2ccc3c(c2C(=O)C1=O)CCCC3(C)C,test,5,1,1,260891 +pos,POS-C002973,CC(C)C1CCC(C(=O)N[C@H](Cc2ccccc2)C(=O)NCC2CCOCC2)CC1,test,5,1,1,382683 +pos,POS-C002984,CC(C)C1CN(C(=O)C2CCN(c3ccc(C#N)cn3)CC2)CCCO1,test,8,1,1,299248 +pos,POS-C002985,CC(C)C1CN(C(=O)NCCC2(O)CCOCC2)CCO1,test,5,1,1,115196 +pos,POS-C002989,CC(C)C1CN(C)CCN1C(=O)c1cnnn1C,test,8,1,1,33100 +pos,POS-C002991,CC(C)C1CN(c2nc(-c3ccccn3)nc3c2CCC3)CCO1,test,6,1,1,264700 +pos,POS-C002992,CC(C)C1NC(=O)C(CC2(O)c3ccccc3N3C(=O)C(Cc4ccccc4)NC32)NC1=O,test,8,1,1,378971 +pos,POS-C003006,CC(C)CC(=O)Nc1ccc(NC(=O)c2cc3ccccc3o2)cc1,test,8,1,1,538461 +pos,POS-C003036,CC(C)CC(C)c1sccc1NC(=O)c1cn(C)nc1C(F)(F)F,test,8,1,1,141753 +pos,POS-C003037,CC(C)CC(C)n1nccc1NC(=O)N1CC(C)C1,test,8,1,1,79231 +pos,POS-C003045,CC(C)CC(NC(=O)Cc1ccc(-c2ccccc2)cc1)c1nc(-c2ncn[nH]2)no1,test,5,1,1,354065 +pos,POS-C003068,CC(C)CC1NC(=O)C(C)NC(=O)C(CC(C)C)OC(=O)CCCNC1=O,test,5,1,1,273069 +pos,POS-C003075,CC(C)CCC(=O)Nc1ccccc1-c1nc(-c2ccncc2)no1,test,5,1,1,253959 +pos,POS-C003083,CC(C)CCCCCCCCCC1CC(=O)NC(CC(N)=O)C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(CC(N)=O)C(=O)NC(CO)C(=O)NC(CCC(=O)O)C(=O)NC(CO)C(=O)NC(C(C)O)C(=O)N1,test,6,1,1,423265 +pos,POS-C003085,CC(C)CCCCCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O,test,7,1,1,495484 +pos,POS-C003090,CC(C)CCN(C)C(=O)c1nc(S(N)(=O)=O)c2ccccn12,test,5,1,1,75917 +pos,POS-C003097,CC(C)CCNC(=O)C1CCn2c(n[nH]c2=O)C1,test,8,1,1,32573 +pos,POS-C003101,CC(C)CCNC(=O)c1ccc2c(c1)nc(Nc1n[nH]c3ccc(-c4ccccc4OC(F)(F)F)cc13)n2C1CCC(O)CC1,test,15,1,1,412514 +pos,POS-C003103,CC(C)CCNC(C(=O)O)c1c[nH]c2ccccc12,test,5,1,1,105704 +pos,POS-C003106,CC(C)CCOc1ccc(C(=O)NCc2cccs2)cc1,test,5,1,1,185367 +pos,POS-C003109,CC(C)CCSc1nc(N)c2c3c(sc2n1)CC(C)CC3,test,8,1,1,151253 +pos,POS-C003110,CC(C)CCSc1nc(N)c2c3c(sc2n1)COC(C)(C)C3,test,5,1,1,151248 +pos,POS-C003115,CC(C)CCn1c(CN2CCN(C(=O)C3CC3)CC2)nc2c1c(=O)n(C)c(=O)n2C,test,8,1,1,326825 +pos,POS-C003123,CC(C)CCn1cnc2ccc(NC(=O)Cc3ccc4c(c3)OCCCO4)cc2c1=O,test,8,1,1,368133 +pos,POS-C003135,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1,test,32,1,1,552696 +pos,POS-C003137,CC(C)CN1C(=O)C2(CCCNC2)N=C1NC(=O)OC(C)(C)C,test,10,1,1,154992 +pos,POS-C003138,CC(C)CN1C(=O)CC(N2CCN(c3ccc(F)cc3)CC2)C1=O,test,8,1,1,230413 +pos,POS-C003139,CC(C)CN1C(=O)CCc2cc(NC(=O)CN3C(=O)c4ccccc4C3=O)ccc21,test,8,1,1,352410 +pos,POS-C003147,CC(C)CN1CC(C(=O)Nc2nnc(-c3cccnc3)s2)CC1=O,test,16,1,2,140162 +pos,POS-C003151,CC(C)CN1CCC(C(=O)O)CC1,test,8,1,1,6022 +pos,POS-C003152,CC(C)CN1CCCC(C(=O)NCC(Nc2ncnn3cccc23)C2CC2)C1,test,8,1,1,544092 +pos,POS-C003160,CC(C)CN1CCN(C(=O)c2n[nH]c3c2C[C@H](C)O[C@@H]3C)CC1,test,7,1,1,197216 +pos,POS-C003171,CC(C)CNC(=O)/C=C/C=C/Cc1cccs1,test,8,1,1,75001 +pos,POS-C003172,CC(C)CNC(=O)/C=C/C=C/c1ccc2c(c1)OCO2,test,8,1,1,140690 +pos,POS-C003177,CC(C)CNC(=O)CN1CCN(Cc2ccc(F)cc2)C1=O,test,8,1,1,148010 +pos,POS-C003188,CC(C)CNC(=S)NNC(=O)c1ccc(Br)o1,test,5,1,1,4226 +pos,POS-C003197,CC(C)COC(C)c1noc(CN(C)C(=O)C2C(C)(C)C2(C)C)n1,test,8,1,1,237978 +pos,POS-C003198,CC(C)COC1CCN(C(=O)c2ccccc2-n2ccnn2)CC1,test,8,1,1,476376 +pos,POS-C003200,CC(C)COc1ccc(C(=O)N(Cc2ccc(N(C)C)cc2)Cc2ccco2)cc1,test,8,1,1,379823 +pos,POS-C003202,CC(C)COc1ccc(C(=O)N(Cc2ccccc2)c2ccccn2)cc1,test,8,1,1,353400 +pos,POS-C003203,CC(C)COc1ccc(C(=O)NC(=S)NCc2cccnc2)cc1,test,8,1,1,220940 +pos,POS-C003204,CC(C)COc1ccc(C(=O)Nc2cccc3ncccc23)cc1,test,8,1,1,282311 +pos,POS-C003207,CC(C)COc1ccccc1N,test,5,1,1,447094 +pos,POS-C003208,CC(C)CS(=O)(=O)C1CCCN(C(=O)c2cc3ccccc3o2)C1,test,5,1,1,475999 +pos,POS-C003211,CC(C)CS(=O)(=O)C1CN(C(=O)CNC(=O)c2ccccc2)C1,test,5,1,1,464060 +pos,POS-C003225,CC(C)C[C@@H](N)C(=O)O,test,4,1,1,429040 +pos,POS-C003226,CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O)CC1,test,13,1,1,555502 +pos,POS-C003235,CC(C)C[C@H](CO)Nc1nc(S[C@@H](C)c2ccccc2)nc2nc(N)sc12,test,8,1,1,267839 +pos,POS-C003250,CC(C)C[C@H](NC(=O)Cc1csc(-c2ccccc2)n1)C(=O)O,test,8,1,1,180141 +pos,POS-C003256,CC(C)C[C@H](NC(=O)Nc1cccc(-c2nc3ccccc3o2)c1)C(=O)O,test,8,1,1,482834 +pos,POS-C003257,CC(C)C[C@H](NC(=O)[C@@H](COC(C)(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)NNC(N)=O,test,2,1,1,426713 +pos,POS-C003261,CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)C(=O)NCC(N)=O,test,8,1,1,488819 +pos,POS-C003265,CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O,test,4,1,1,419064 +pos,POS-C003291,CC(C)Cc1cc(-c2nnc3sc(-c4ccncc4)nn23)n[nH]1,test,7,1,1,513215 +pos,POS-C003308,CC(C)Cc1nc2ccc(NC(=O)C(C)n3cccc3)cc2[nH]1,test,8,1,1,475581 +pos,POS-C003322,CC(C)Cn1c(-c2ccc(F)cc2)nc2c(c(=O)c3ccccc3n2C)c1=O,test,8,1,1,331237 +pos,POS-C003340,CC(C)Cn1cc(NC(=O)c2ncn3ccccc23)cn1,test,8,1,1,97270 +pos,POS-C003342,CC(C)Cn1ccc2c(OCC(=O)Nc3ccn[nH]3)cccc21,test,5,1,1,181177 +pos,POS-C003343,CC(C)Cn1cccc(-c2nc(Cn3ccccc3=O)no2)c1=O,test,8,1,1,172461 +pos,POS-C003352,CC(C)Cn1ncc(Nc2ncnc3[nH]ccc23)c1C1CC1,test,8,1,1,144282 +pos,POS-C003357,CC(C)Cn1ncnc1CN1CCOc2ccccc2C1C(=O)O,test,8,1,1,188553 +pos,POS-C003362,CC(C)N(C(=O)CSc1nc(=O)n2ccccc2n1)C(C)C,test,13,1,1,106371 +pos,POS-C003381,CC(C)N(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@H]1O[C@@H](n2cc(Br)c3c(N)ncnc32)[C@H](O)[C@@H]1O,test,5,1,1,401005 +pos,POS-C003385,CC(C)N(CC[C@H](c1ccccc1)c1cc(CO)ccc1O)C(C)C,test,16,1,1,491213 +pos,POS-C003387,CC(C)N(Cc1ccccn1)C(=O)c1cccc(Cn2ccnc2)c1,test,8,1,1,539358 +pos,POS-C003393,CC(C)N1C(=O)CC[C@H]1C(=O)NC1(c2c(F)cccc2F)COC1,test,8,1,1,178892 +pos,POS-C003418,CC(C)N1CCN(C2CCN(C(=O)NC3CCc4ncnn4C3)CC2)CC1,test,8,1,1,273109 +pos,POS-C003427,CC(C)N1CCN(CCCN2CCN(Cc3nc(-c4cccs4)no3)CC2)CC1,test,5,1,1,327234 +pos,POS-C003431,CC(C)N1CCN(c2ccc(Nc3ncc4cc5n(c4n3)C3(CCCCC3)CNC5=O)nc2)CC1,test,4,1,1,388791 +pos,POS-C003434,CC(C)N1Cc2cc(C(=O)O)sc2C1,test,8,1,1,3795 +pos,POS-C003444,CC(C)NC(=O)CN1CCC(O)(CN2CCCCC2)CC1,test,8,1,1,155353 +pos,POS-C003445,CC(C)NC(=O)CN1CCN(C(=O)c2cn(C)cn2)CC1,test,8,1,1,455625 +pos,POS-C003450,CC(C)NC(=O)COc1cccc(-c2nc(Nc3ccc4[nH]ncc4c3)c3ccccc3n2)c1,test,10,1,1,384281 +pos,POS-C003454,CC(C)NC(=O)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1,test,8,1,1,533868 +pos,POS-C003456,CC(C)NC(=O)N1CCCC1c1nc(-c2ccc(F)cc2F)no1,test,8,1,1,133881 +pos,POS-C003458,CC(C)NC(=O)N1CC[C@H](N=C2Nc3cc(F)ccc3N(CC(F)F)c3ccc(Cl)cc32)C1,test,7,1,1,492385 +pos,POS-C003465,CC(C)NC(=O)Nc1cccc(C(=O)O)c1,test,8,1,1,15746 +pos,POS-C003471,CC(C)NC(=O)c1ccc(COCC(F)(F)C(F)F)cc1,test,8,1,1,68374 +pos,POS-C003476,CC(C)NC(=O)c1ccccc1OCC1CCN(C(=O)C2CC2)CC1,test,5,1,1,298867 +pos,POS-C003480,CC(C)NC(=O)c1nnn(-c2ccccc2)c1-c1cccnc1,test,8,1,1,523338 +pos,POS-C003494,CC(C)NCCN(C(C)C)S(=O)(=O)c1ccc(Cl)cc1Cl,test,9,1,1,77681 +pos,POS-C003496,CC(C)NC[C@@H](O)COc1ccc(CC(N)=O)cc1,test,16,1,1,511427 +pos,POS-C003502,CC(C)NS(=O)(=O)c1ccc(C(=O)N2CCC(C)C(O)C2)cc1,test,5,1,1,464529 +pos,POS-C003504,CC(C)NS(=O)(=O)c1ccc(NC(=O)NC2CCCCC2)cc1,test,8,1,1,465006 +pos,POS-C003513,CC(C)Nc1nc(-c2ccc(Br)cc2)nc2ccccc12,test,7,1,1,163136 +pos,POS-C003516,CC(C)Nc1nc2cc(Cl)c(Cl)cc2n1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O,test,16,1,1,101901 +pos,POS-C003517,CC(C)Nc1ncnc2cc(-c3ccc(Cl)cc3)sc12,test,7,1,1,87049 +pos,POS-C003523,CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)COc2cccc(C(F)(F)F)c2)[C@H](O)C[C@@H]1O,test,10,1,1,389131 +pos,POS-C003534,CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O)Oc1ccccc1,test,16,1,1,344118 +pos,POS-C003558,CC(C)Oc1cc(Nc2nc(N[C@@H](C)c3ccc(F)cn3)ncc2Cl)[nH]n1,test,5,1,1,173910 +pos,POS-C003572,CC(C)Oc1ccc(C(=O)N2CCC(n3cc(C4CC4)nn3)C2)cc1,test,8,1,1,265349 +pos,POS-C003582,CC(C)Oc1ccc(C(=O)NCC2(O)Cc3ccccc3C2)cc1,test,5,1,1,291165 +pos,POS-C003587,CC(C)Oc1ccc(C(=O)NCc2cn(-c3ccsc3)nn2)cc1,test,8,1,1,172366 +pos,POS-C003597,CC(C)Oc1ccc(C(C)NC(=O)c2cn[nH]c2)cc1,test,5,1,1,102648 +pos,POS-C003598,CC(C)Oc1ccc(CNC(=O)C2CCc3nc[nH]c3C2)cn1,test,13,1,2,187857 +pos,POS-C003614,CC(C)Oc1cccc(CNC(=O)CNC2CCNC23CCC3)c1,test,8,1,1,271808 +pos,POS-C003621,CC(C)Oc1cncc(C(=O)NC2(C)CCCOC2)c1,test,8,1,1,110258 +pos,POS-C003622,CC(C)Oc1cncc(C(=O)O)c1,test,8,1,1,440591 +pos,POS-C003625,CC(C)Oc1ncccc1C(=O)Nc1ccc2c(c1)CC(=O)N2,test,5,1,1,167651 +pos,POS-C003629,CC(C)S(=O)(=O)CC(=O)N1CC(C)(C)O[C@@]2(C[C@@H]3CC[C@H]2C3)C1,test,8,1,1,197649 +pos,POS-C003633,CC(C)S(=O)(=O)NC(=O)c1ccc2c(c1)C(C)(C)CO2,test,5,1,1,74776 +pos,POS-C003654,CC(C)Sc1ccc2nnc(CCNC(=O)c3ccccc3)n2n1,test,8,1,1,177673 +pos,POS-C003656,CC(C)Sc1nc(N2CCCC2)c2cnn(CCNC(=O)Cc3ccc(F)cc3)c2n1,test,7,1,1,341970 +pos,POS-C003679,CC(C)[C@@H]1CN2C(=N[C@@H]1c1ccccc1)Sc1ccccc12,test,15,1,1,253432 +pos,POS-C003686,CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H](N)Cc2ccccc2)CSSC[C@@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)NC1=O,test,3,1,1,426369 +pos,POS-C003697,CC(C)[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,test,8,1,1,455207 +pos,POS-C003705,CC(C)[C@H](NC(=O)Cc1cn(C)c2ccccc12)c1nc2ccccc2[nH]1,test,8,1,1,490435 +pos,POS-C003706,CC(C)[C@H](NC(=O)Cn1ccc2cc(OCc3ccccc3)ccc21)C(=O)O,test,8,1,1,337678 +pos,POS-C003708,CC(C)[C@H](NC(=O)Cn1nc2c(cc1=O)CCCCC2)C(=O)O,test,5,1,1,151024 +pos,POS-C003712,CC(C)[C@H](NC(=O)N1CCc2c(ncn(C)c2=O)C1)C(F)(F)F,test,8,1,1,454926 +pos,POS-C003713,CC(C)[C@H](NC(=O)NCCc1c[nH]c2ccccc12)C(=O)O,test,5,1,1,145462 +pos,POS-C003732,CC(C)[C@H]1COC(C(C)(C)C2=N[C@@H](C(C)C)CO2)=N1,test,8,1,1,515265 +pos,POS-C003742,CC(C)[Si](OC1CCCC(=O)c2cccnc21)(C(C)C)C(C)C,test,5,1,1,272829 +pos,POS-C003748,CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O,test,24,1,1,498673 +pos,POS-C003753,CC(C)c1c(C(=O)O)nnn1-c1ccc(F)cc1F,test,8,1,1,22431 +pos,POS-C003763,CC(C)c1cc(-c2nnc3sc(-c4ccccc4Cl)nn23)n[nH]1,test,8,1,1,456147 +pos,POS-C003764,CC(C)c1cc(/C=C(\C#N)C(=O)NCCCc2ccccc2)cc(C(C)C)c1O,test,8,1,1,379805 +pos,POS-C003765,CC(C)c1cc(=O)n2c(n1)SCC2CC(=O)NCC1CCCO1,test,8,1,1,150940 +pos,POS-C003783,CC(C)c1cc(C(=O)NCCn2cccc2)c2ccccc2n1,test,7,1,1,255723 +pos,POS-C003798,CC(C)c1cc(N2CCCC2c2cccnc2)ncn1,test,7,1,1,143182 +pos,POS-C003801,CC(C)c1cc(NC(=O)C(=O)Nc2cc(C3CCCOC3)nn2C)no1,test,5,1,1,191581 +pos,POS-C003806,CC(C)c1cc(NC(=O)N[C@@H]2C[C@H]3CC[C@@H]2O3)no1,test,5,1,1,50203 +pos,POS-C003809,CC(C)c1cc(NS(=O)(=O)c2cccc3c2OCCC3)no1,test,8,1,1,99586 +pos,POS-C003819,CC(C)c1ccc(-c2cn3nc(N4CCC(CN5CCN(C)CC5)CC4)sc3n2)cc1,test,4,1,1,372154 +pos,POS-C003820,CC(C)c1ccc(-c2csc(NC(=O)C3C4CCC(C4)C3C(=O)O)n2)cc1,test,8,1,1,317699 +pos,POS-C003836,CC(C)c1ccc(C(=O)NC(Cc2ccccc2)c2nnc(N3CCSCC3)o2)cc1,test,8,1,1,368939 +pos,POS-C003839,CC(C)c1ccc(C(=O)N[C@@H]2CCCC[C@H]2O)c(O)c1,test,8,1,1,151929 +pos,POS-C003855,CC(C)c1ccc(NC(=O)C2CC(=O)N(c3cccc(NC(=O)C4CCC4)c3)C2)cc1,test,5,1,1,379551 +pos,POS-C003862,CC(C)c1ccc(Nc2nc(Nc3ccc(F)c(Cl)c3)nc(N3CCOCC3)n2)cc1,test,6,1,1,337056 +pos,POS-C003883,CC(C)c1ccc2c(c1)c(SC(C)(C)C)c(CC(C)(C)C(=O)O)n2Cc1ccc(Cl)cc1,test,5,1,1,552497 +pos,POS-C003887,CC(C)c1cccc(=O)cc1,test,8,1,1,2978 +pos,POS-C003912,CC(C)c1cnc(-c2cc(Cl)ccc2F)cc1Nc1ccncc1C(=O)NC(CO)CO,test,5,1,1,353109 +pos,POS-C003917,CC(C)c1cnn2c(NCc3ccccc3)cc(NCCCCCCN)nc12,test,5,1,1,546515 +pos,POS-C003924,CC(C)c1csc(NC(=O)c2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)n1,test,8,1,1,315840 +pos,POS-C003946,CC(C)c1nc(N2CCCC3(C2)NC(=O)NC3=O)cc(C(C)(C)C)n1,test,5,1,1,236324 +pos,POS-C003947,CC(C)c1nc(N2CCN(C(=O)C3CCOC3)CC2)[nH]c(=O)c1F,test,8,1,1,150282 +pos,POS-C003950,CC(C)c1nc(N2CCN(c3ncncc3F)CC2)[nH]c(=O)c1F,test,8,1,1,458650 +pos,POS-C003951,CC(C)c1nc(NC(=O)Cn2cnc3ccccc3c2=O)n[nH]1,test,8,1,1,457989 +pos,POS-C003954,CC(C)c1nc(S(=O)(=O)N2CCC(COc3cc4c(nn3)CCC4)CC2)cn1C,test,5,1,1,300524 +pos,POS-C003957,CC(C)c1nc(S(=O)(=O)NCC(c2ccco2)n2cccn2)cn1C,test,5,1,1,146841 +pos,POS-C003958,CC(C)c1nc2c(NC(=O)CC3CCCCC3)cccn2n1,test,8,1,1,193210 +pos,POS-C003961,CC(C)c1nc2c([nH]1)CC(C(=O)O)CC2,test,8,1,1,448312 +pos,POS-C003972,CC(C)c1nc2ccccc2n1C1CN(c2cc(=O)n(C)cn2)C1,test,8,1,1,222090 +pos,POS-C003984,CC(C)c1nccc(NC2CCN(C(=O)CCc3ccccc3)C2)n1,test,8,1,1,540127 +pos,POS-C004002,CC(C)c1nnc(C2CCN(C(=O)c3ccsc3)CC2)o1,test,8,1,1,103046 +pos,POS-C004015,CC(C)c1nnc(NC(=O)c2nc(S(C)(=O)=O)ncc2Br)s1,test,10,1,1,12403 +pos,POS-C004022,CC(C)c1nnc2n1CCN(C(=O)COc1cccc(Cl)c1)C2,test,5,1,1,137052 +pos,POS-C004049,CC(C)c1noc(CN2CCN(c3cc(C4CCC4)ncn3)CC2)n1,test,8,1,1,531850 +pos,POS-C004051,CC(C)c1noc(CN2CCN(c3nc(C4CC4)cc(=O)[nH]3)CC2)n1,test,8,1,1,193638 +pos,POS-C004053,CC(C)c1noc(CNc2ccccc2-n2cccn2)n1,test,8,1,1,97254 +pos,POS-C004054,CC(C)c1noc(N2CCC(COc3ccc(-c4ccc(S(C)(=O)=O)cc4)nc3)CC2)n1,test,8,1,1,547782 +pos,POS-C004058,CC(C)c1oc(-c2ccccc2)nc1C(=O)O,test,8,1,1,40806 +pos,POS-C004060,CC(C)c1oc2cc(O)ccc2c(=O)c1-c1nc2ccccc2n1C,test,6,1,1,277968 +pos,POS-C004065,CC(C)c1ocnc1CN1CCN(c2nc(C(C)(C)C)nc3c2CCC3)CC1,test,8,1,1,546549 +pos,POS-C004070,CC(C)c1sc(N)nc1C(=O)O,test,8,1,1,501120 +pos,POS-C004077,CC(C)n1c(=O)cc(N[C@@H](C)c2ccccc2)[nH]c1=O,test,16,1,1,102731 +pos,POS-C004083,CC(C)n1c(N2CC3CN(C(=O)c4cn(C)nc4C(F)F)CC3C2)nc2ccccc21,test,8,1,1,340580 +pos,POS-C004096,CC(C)n1cc(C(=O)O)c2ccccc2c1=O,test,8,1,1,40763 +pos,POS-C004102,CC(C)n1cc(NC(=O)c2cc(C3CCCCC3)[nH]n2)cn1,test,5,1,1,151288 +pos,POS-C004110,CC(C)n1ccc(C(=O)NC(C(=O)O)c2ccccc2F)n1,test,5,1,1,92874 +pos,POS-C004111,CC(C)n1ccc(C(=O)NC2CCCN(CC(F)(F)F)C2)n1,test,8,1,1,76522 +pos,POS-C004123,CC(C)n1cccc1C(=O)N1CCN(c2ncccn2)CC1,test,8,1,1,146259 +pos,POS-C004154,CC(C)n1cnc2cc(CNC(=O)c3ccc4c(c3)OCO4)ccc21,test,8,1,1,533681 +pos,POS-C004156,CC(C)n1cnc2ccc(-c3noc(-c4cccs4)n3)cc21,test,8,1,1,121662 +pos,POS-C004157,CC(C)n1cnnc1C1CCN(C(=O)c2cccs2)CC1,test,8,1,1,107075 +pos,POS-C004162,CC(C)n1nc(-c2cc3cc(O)ccc3[nH]2)c2c(N)ncnc21,test,6,1,1,128874 +pos,POS-C004194,CC(C)n1ncnc1CNS(=O)(=O)c1ccc2c(c1)CCC2,test,8,1,1,106328 +pos,POS-C004203,CC(C1CC1)n1cc(NC(=O)c2cc[nH]c2C2CC2)cn1,test,8,1,1,143255 +pos,POS-C004214,CC(CC(=O)NCc1cccnc1-n1ccnc1)NC(=O)C1CCCCC1,test,8,1,1,298153 +pos,POS-C004216,CC(CC(=O)Nc1ccccc1-c1nn[nH]n1)CC(C)(C)C,test,10,1,2,151364 +pos,POS-C004229,CC(CC(O)C(C)(O)C1CCC2(O)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C)C(C)(O)CO,test,8,1,1,401388 +pos,POS-C004233,CC(CCC(O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1CC[C@@]2(C)C3[C@@H](O)CC4C(C)(C)C=CC(=O)[C@@]45C[C@@]35CC[C@]12C,test,5,1,1,420258 +pos,POS-C004248,CC(CCc1ccccc1)NC(=O)Nc1cn(C)c2ccccc12,test,5,1,1,289370 +pos,POS-C004249,CC(CCc1ccccc1)NC(=O)c1ccc(Br)o1,test,8,1,1,91844 +pos,POS-C004250,CC(CCc1ccccc1)NC(C)C(O)c1ccc(O)cc1,test,16,1,1,535955 +pos,POS-C004259,CC(CN(C)Cc1ccccc1)OC(=O)c1cc2ccccc2o1,test,8,1,1,285730 +pos,POS-C004265,CC(CN1CCCC1)OC(=O)C(c1ccccc1)c1ccccc1,test,8,1,1,543004 +pos,POS-C004266,CC(CN1CCCC1)OC(=O)c1ccc(Br)cc1,test,5,1,1,70662 +pos,POS-C004267,CC(CN1CCCC1)OC(=O)c1ccc(Cl)cc1Cl,test,5,1,1,68021 +pos,POS-C004268,CC(CN1CCCC1=O)NC(=O)NCc1ccc(S(C)(=O)=O)cc1,test,5,1,1,151093 +pos,POS-C004273,CC(CN1CCCCC1)OC(=O)c1ccccc1Br,test,8,1,1,105089 +pos,POS-C004275,CC(CN1CCN(C)CC1)OC(=O)c1cccc(Br)c1,test,8,1,1,459898 +pos,POS-C004280,CC(CN1CCOCC1)OC(=O)c1ccc(C(C)(C)C)cc1,test,13,1,1,236481 +pos,POS-C004289,CC(CNC(=O)c1ccc2[nH]c(=O)n(C)c2c1)Cc1cccs1,test,5,1,1,523946 +pos,POS-C004302,CC(CNCC1(c2ccc3c(c2)OCO3)CCOCC1)c1ccccc1,test,8,1,1,546186 +pos,POS-C004303,CC(CNCc1ccc(-c2ccccc2)cc1)Oc1ccccn1,test,5,1,1,312939 +pos,POS-C004308,CC(CO)(CO)Cn1cnc2c(N3CCCC(c4ccn[nH]4)C3)ncnc21,test,6,1,1,234181 +pos,POS-C004311,CC(CO[C@@H]1O[C@H](COC(=O)/C=C/c2ccc(O)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O)C1(O)COC(=O)C1,test,5,1,1,343741 +pos,POS-C004325,CC(Cc1ccc(O)c(O)c1)C(C)Cc1ccc(O)c(OC(=O)c2ccc(O)cc2)c1,test,3,1,1,377874 +pos,POS-C004331,CC(Cc1cccc(Cl)c1)C(=O)N1CCc2nn(C)c(=O)cc2C1,test,5,1,1,216058 +pos,POS-C004345,CC(Cc1cnc[nH]1)C(=O)O,test,8,1,1,557812 +pos,POS-C004351,CC(Cc1nc(-c2ccccc2)no1)NC(=O)c1cccc(C#N)c1,test,5,1,1,241997 +pos,POS-C004353,CC(Cc1nc2c(cnn2-c2ccccc2Cl)c(=O)[nH]1)C(F)(F)F,test,5,1,1,512018 +pos,POS-C004364,CC(Cn1ncc2ccccc2c1=O)NC(=O)NC1CC2CCC1C2,test,8,1,1,265157 +pos,POS-C004367,CC(F)(F)c1ccc(Cn2cc(CCNC(=O)C34CCC(C(=O)O)(CC3)CC4)nn2)nc1,test,8,1,1,341875 +pos,POS-C004371,CC(N)(C(=O)O)c1ccc(Cl)cc1,test,5,1,1,439329 +pos,POS-C004372,CC(N)(C(=O)O)c1cccc(C(F)(F)F)c1,test,8,1,1,116 +pos,POS-C004384,CC(N)CC(=O)Nc1ccc(=O)n(Cc2ccc(Cl)c(Cl)c2)c1,test,5,1,1,129342 +pos,POS-C004393,CC(NC(=O)C(C)(c1ccccc1)c1ccccc1)c1ccccc1,test,8,1,1,492165 +pos,POS-C004397,CC(NC(=O)C(N)CC(O)C(=O)O)C(O)C12CC1CC=CC2=O,test,8,1,1,110824 +pos,POS-C004404,CC(NC(=O)C1(S(C)(=O)=O)CCC1)c1cccnc1,test,8,1,1,48927 +pos,POS-C004416,CC(NC(=O)C1CCCCC1)C(=O)NCc1nc(C2CC2)no1,test,5,1,1,464707 +pos,POS-C004419,CC(NC(=O)C1CCN(C(=O)N2CCOc3ccc(Cl)cc32)CC1)c1ccccc1,test,5,1,1,355486 +pos,POS-C004424,CC(NC(=O)C1CCNc2c1nnn2C)c1ccc(F)cc1,test,5,1,1,458692 +pos,POS-C004425,CC(NC(=O)C1CCOCC1)C(=O)O,test,10,1,1,443128 +pos,POS-C004438,CC(NC(=O)CCC1COc2ccccc2O1)c1ccccc1,test,8,1,1,534584 +pos,POS-C004451,CC(NC(=O)CSc1nc(N)cc(N)n1)c1ccccc1,test,8,1,1,454633 +pos,POS-C004452,CC(NC(=O)CSc1nnc(-c2cc3cc(Br)ccc3o2)n1C)c1ccccc1,test,5,1,1,306178 +pos,POS-C004458,CC(NC(=O)Cn1cc(CO)nn1)c1ccc(Cl)cc1Cl,test,5,1,1,41152 +pos,POS-C004466,CC(NC(=O)N1CCC2(CC1)NC(=O)N(C)C2=O)c1cccc(F)c1F,test,5,1,1,178980 +pos,POS-C004468,CC(NC(=O)N1CCCC1)c1ccc(-n2ccnc2)cc1,test,8,1,1,143282 +pos,POS-C004474,CC(NC(=O)N1CCn2c(Cc3ccccc3Cl)nnc2C1)c1ccccc1,test,8,1,1,312424 +pos,POS-C004477,CC(NC(=O)N1Cc2ccccc2CC1C)c1csnn1,test,5,1,1,101138 +pos,POS-C004506,CC(NC(=O)c1ccc(-n2cccn2)cc1)C(C)C(=O)O,test,5,1,1,96578 +pos,POS-C004537,CC(NC(=O)c1cn2ccccc2n1)c1cc(F)ccc1N1CCN(C)CC1,test,8,1,1,317298 +pos,POS-C004538,CC(NC(=O)c1cn[nH]c1-c1ccc(Cl)cc1)c1cccc(NS(C)(=O)=O)c1,test,8,1,1,248383 +pos,POS-C004545,CC(NC(=O)c1nnn(-c2ccccc2Cl)c1-c1ccccn1)c1cccnc1,test,8,1,1,304026 +pos,POS-C004556,CC(NCCC(C)(C)O)c1ccc(S(=O)(=O)N(C)C)cc1,test,8,1,1,114718 +pos,POS-C004557,CC(NCCC(c1ccccc1)c1ccccc1)c1ccccc1,test,17,1,1,492425 +pos,POS-C004558,CC(NCCCC1(C#N)CCOCC1)c1ccc(-n2cncn2)cc1,test,5,1,1,267529 +pos,POS-C004578,CC(Nc1nc(N2CCOCC2)c2cnn(-c3ccc(F)cc3)c2n1)c1ccccc1,test,5,1,1,352289 +pos,POS-C004581,CC(O)(C#Cc1ccc2c(c1)N(c1nc(N)ncc1Cl)CC2)c1nccs1,test,8,1,1,241003 +pos,POS-C004588,CC(O)(CCc1ccccc1)C(=O)N1CCCc2[nH]ncc21,test,5,1,1,183029 +pos,POS-C004590,CC(O)(CCc1ccccc1)C(=O)NCc1nc(-c2ccccn2)n[nH]1,test,5,1,1,257194 +pos,POS-C004593,CC(O)(CCc1ccccc1)CNC(=O)Nc1cccs1,test,8,1,1,142334 +pos,POS-C004610,CC(O)(CNC(=O)c1cc(-c2ccccc2)on1)Cc1ccco1,test,5,1,1,211003 +pos,POS-C004614,CC(O)(CNC(=O)c1ccccc1C(F)(F)F)Cc1ccco1,test,8,1,1,126354 +pos,POS-C004619,CC(O)(CO)CCC(O)C(C)(O)C1CCC2(O)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C,test,5,1,1,397207 +pos,POS-C004620,CC(O)(CO)CNC(=O)C1CCCN(C(=O)C2CC2)C1,test,5,1,1,79116 +pos,POS-C004627,CC(O)C(=O)N1CCN(C(=O)C2(c3ccc(F)cc3)CCCCC2)CC1,test,5,1,1,297673 +pos,POS-C004628,CC(O)C(=O)N1CCN(C(=O)c2cn(Cc3cccs3)nn2)CC1,test,5,1,1,104146 +pos,POS-C004631,CC(O)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)O)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C,test,8,1,1,499225 +pos,POS-C004640,CC(O)C(O)(C(=O)OCc1cc(O)ccc1NC(=O)CCC(N)C(=O)O)C(C)O,test,16,1,1,235125 +pos,POS-C004641,CC(O)C(O)(C(=O)OCc1ccccc1NC(=O)CCC(=O)O)C(C)O,test,8,1,1,526370 +pos,POS-C004647,CC(O)CC1CCCN1C(=O)c1sccc1S(=O)(=O)N1CCOCC1,test,8,1,1,152660 +pos,POS-C004655,CC(O)CNC(=O)Cn1cc(-c2ccccc2)nn1,test,5,1,1,45894 +pos,POS-C004663,CC(O)c1cc(Cl)ccc1Sc1ccccc1CN1CCN(C)CC1,test,5,1,1,484118 +pos,POS-C004670,CC(O)c1cccc(N2CCC(C(=O)N3CCCCC3)CC2)n1,test,8,1,1,235780 +pos,POS-C004672,CC(O)c1ncc(C(=O)NC2(C)CCOCC2)s1,test,5,1,1,31354 +pos,POS-C004682,CC(OCC1CC1)C(=O)Nc1ncnn1-c1ncccn1,test,8,1,1,451993 +pos,POS-C004688,CC(Oc1ccc(-c2cnc3ccccc3n2)cc1)C(=O)N1CCN(c2ncccn2)CC1,test,5,1,1,376086 +pos,POS-C004690,CC(Oc1ccc(C(C)(C)C)cc1)C(=O)Nc1nccs1,test,5,1,1,142379 +pos,POS-C004695,CC(Oc1ccc(Cl)cc1Cl)C(=O)NC1CCCCC1C,test,5,1,1,144751 +pos,POS-C004704,CC(Oc1ccc2c(c1)OCO2)C(=O)N1CC(N2CC3CCCC3C2)C1,test,8,1,1,296688 +pos,POS-C004706,CC(Oc1ccc2c(c1)OCO2)C(=O)NCCOc1ccccc1,test,8,1,1,215860 +pos,POS-C004709,CC(Oc1ccc2c3c(c(=O)oc2c1)CCCC3)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,test,5,1,1,391672 +pos,POS-C004713,CC(Oc1cccc(Cl)c1)C(=O)Nc1ccc2c(c1)Sc1ncccc1C(=O)N2C,test,8,1,1,328954 +pos,POS-C004717,CC(Oc1ccccc1)C(=O)N(Cc1ccccc1)Cc1ccccc1,test,8,1,1,352965 +pos,POS-C004720,CC(Oc1ccccc1)C(=O)N1CC(Cn2cc(Cl)cn2)C1,test,5,1,1,133300 +pos,POS-C004722,CC(Oc1ccccc1)C(=O)N1CC2(CC(c3ccccc3)C2)C1,test,8,1,1,316466 +pos,POS-C004723,CC(Oc1ccccc1)C(=O)N1CCC(CC(=O)O)CC1,test,8,1,1,147365 +pos,POS-C004725,CC(Oc1ccccc1)C(=O)N1CCC(c2ccccc2Cl)S(=O)(=O)CC1,test,4,1,1,286276 +pos,POS-C004726,CC(Oc1ccccc1)C(=O)N1CCC(c2ccsc2)CC1,test,8,1,1,222721 +pos,POS-C004733,CC(Oc1ccccc1)C(=O)NC1CCN(Cc2ccccc2)CC1,test,8,1,1,488117 +pos,POS-C004734,CC(Oc1ccccc1)C(=O)NCC(c1ccsc1)c1ccco1,test,8,1,1,250796 +pos,POS-C004738,CC(Oc1ccccc1)C(=O)NCCc1ccc(-c2ccoc2)s1,test,5,1,1,250752 +pos,POS-C004750,CC(Oc1ccccc1)C(=O)NCc1nccnc1-c1ccsc1,test,8,1,1,207298 +pos,POS-C004752,CC(Oc1ccccc1)C(=O)Nc1cccc(-c2cnc3n2CCC3)c1,test,8,1,1,311089 +pos,POS-C004760,CC(Oc1ccccc1C(F)(F)F)C(=O)N1CCC(NC(=O)C2CC2)CC1,test,8,1,1,480138 +pos,POS-C004761,CC(Oc1ccccc1Cl)C(=O)N1CCC(c2ccnn2C)CC1,test,8,1,1,223342 +pos,POS-C004762,CC(Oc1ccccc1Cl)C(=O)NCCc1ccccc1,test,8,1,1,467736 +pos,POS-C004763,CC(Oc1ccccc1Cl)C(=O)Nc1ccc2c(c1)CCC2,test,5,1,1,209060 +pos,POS-C004766,CC(Oc1ccccc1F)C(=O)N1CC(N2CC3CCCC3C2)C1,test,8,1,1,266560 +pos,POS-C004768,CC(Oc1ccccc1F)C(=O)NCc1cncc(-c2ccco2)c1,test,8,1,1,243464 +pos,POS-C004774,CC(Sc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,test,8,1,1,254880 +pos,POS-C004776,CC(Sc1nc2c(N)ncnc2n1Cc1ccccc1)C(=O)O,test,8,1,1,91346 +pos,POS-C004786,CC(c1ccc(F)c(F)c1)N(C)C(=O)c1cn(Cc2cccc(F)c2)nn1,test,5,1,1,532976 +pos,POS-C004797,CC(c1ccccc1)N1CCC(Oc2ccncc2Br)C1,test,8,1,1,173734 +pos,POS-C004800,CC(c1ccccc1)N1CCCC(C(=O)N2CCSCC2)C1,test,8,1,1,235141 +pos,POS-C004810,CC(c1cccs1)N(C)C(=O)Cn1cnnn1,test,5,1,1,3631 +pos,POS-C004821,CC/C(=C(/c1ccc(OCCNC/C=C/C(=O)N(C)C)cc1)c1ccc2[nH]ncc2c1)c1ccccc1,test,8,1,1,409020 +pos,POS-C004824,CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1,test,32,1,1,386948 +pos,POS-C004835,CC/C=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(COC(N)=O)CS[C@H]12)c1csc(N)n1,test,13,1,1,359041 +pos,POS-C004836,CC/C=C/C=C/C1(C)OC(OC)=C(C(=O)C2C(C)C(=O)c3cc(OC)c(O)c(O)c3C2(C)O)C1=O,test,5,1,1,387758 +pos,POS-C004839,CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCCNC(=O)c1ccccc1O,test,5,1,1,409473 +pos,POS-C004853,CC1(C(=O)NC2CCN(Cc3ccc(F)cc3)C2=O)CCCOC1,test,8,1,1,227065 +pos,POS-C004857,CC1(C(=O)NCc2cccc(F)c2)CCCN(C(=O)CSc2ccccc2)C1,test,8,1,1,339078 +pos,POS-C004867,CC1(C(=O)O)CCCN(C(=O)CCC(F)(F)F)C1,test,5,1,1,17255 +pos,POS-C004868,CC1(C(=O)O)CCCN(C(=O)Cc2cnn3ccccc23)C1,test,5,1,1,138434 +pos,POS-C004870,CC1(C(=O)O)CCCN(C(=O)c2ccccc2)C1,test,8,1,1,70032 +pos,POS-C004877,CC1(C)C(/C=C/C=C/C=C/C=C2\N(CCCCS(=O)(=O)O)c3ccc4ccccc4c3C2(C)C)=[N+](CCCCS(=O)(=O)[O-])c2ccc3ccccc3c21,test,10,1,1,556413 +pos,POS-C004883,CC1(C)C(=O)NC2=C1C(=O)C(=O)c1ccccc12,test,8,1,1,56834 +pos,POS-C004885,CC1(C)C(=O)NCCN1C(=O)C1CCCN(C(=O)CCOc2ccccc2)C1,test,8,1,1,325280 +pos,POS-C004900,CC1(C)C2CCC1(CS(=O)(=O)NC1CCCCC1)C(=O)C2,test,5,1,1,154791 +pos,POS-C004903,CC1(C)C2CN(C(=O)c3ccc(C(=O)O)cc3)CC21,test,8,1,1,97789 +pos,POS-C004926,CC1(C)CC(=O)C2=C(C1)Nc1nc(-c3ccccc3)nn1C2c1cccc(O)c1,test,5,1,1,351177 +pos,POS-C004931,CC1(C)CC(=O)C=C(NNC(=O)c2ccc(C(C)(C)C)cc2)C1,test,8,1,1,536164 +pos,POS-C004933,CC1(C)CC(=O)CC(=NNC(=O)CCC(=O)Nc2ccccc2)C1,test,8,1,1,228449 +pos,POS-C004948,CC1(C)CC(NC(=O)C(C)(C)Oc2ccc(Cl)cc2)CC(C)(C)N1,test,8,1,1,536829 +pos,POS-C004951,CC1(C)CC(NC(=O)CCc2cn[nH]c2)CC(C)(C)C1,test,8,1,1,154542 +pos,POS-C004955,CC1(C)CC(NC(=O)N2CCC(Cn3ccnn3)CC2)c2ccc(F)cc2O1,test,5,1,1,296354 +pos,POS-C004959,CC1(C)CC(NC(=O)NC2CCCOc3ccccc32)CC(C)(C)N1,test,8,1,1,301526 +pos,POS-C004965,CC1(C)CC(NC(=O)Nc2ccc(C(N)=O)nc2)CCO1,test,5,1,1,75904 +pos,POS-C004968,CC1(C)CC(NC(=O)Nc2nnc(C(C)(C)C)s2)CCO1,test,8,1,1,79340 +pos,POS-C004975,CC1(C)CC(NCc2csc(-c3ccccn3)n2)CC(C)(C)N1,test,5,1,1,235479 +pos,POS-C004979,CC1(C)CC(OC(=O)c2ccccc2)CC(C)(C)N1,test,8,1,1,151884 +pos,POS-C004987,CC1(C)CC1C(=O)N1CCCN(C(=O)c2ccc(F)cc2)CC1,test,8,1,1,227049 +pos,POS-C004989,CC1(C)CC1C(=O)NCc1csc(-c2ccccc2)n1,test,8,1,1,135324 +pos,POS-C004991,CC1(C)CC1C(=O)Nc1ncn(Cc2ccccc2)n1,test,8,1,1,99941 +pos,POS-C004996,CC1(C)CC=C(c2nc(C3CC(C)(C)OC(C)(C)C3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1,test,8,1,1,395619 +pos,POS-C005010,CC1(C)CCC(N)(C(=O)O)c2ccccc21,test,8,1,1,452235 +pos,POS-C005011,CC1(C)CCC(NC(=O)C2CC23CCOc2ccccc23)(C(N)=O)CC1,test,5,1,1,324017 +pos,POS-C005021,CC1(C)CCC2(C(=O)OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C(=O)O)C5CCC43C)C2C1O,test,5,1,1,499790 +pos,POS-C005027,CC1(C)CCCN(C(=O)NCCC2(O)CCOCC2)CC1,test,8,1,1,155306 +pos,POS-C005049,CC1(C)CC[C@]2(C(=O)OC3OC(CO)C(O)C(O)C3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](OC6OC(C(=O)O)C(O)C(O)C6O)C(CO)(CO)C5CC[C@]43C)[C@@H]2C1,test,5,1,1,499785 +pos,POS-C005055,CC1(C)CC[C@]2(C(=O)n3ccnc3)CC[C@]3(C)[C@H](C(=O)C=C4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,test,8,1,1,555090 +pos,POS-C005057,CC1(C)CC[C@]2(C(=O)n3cnc(-c4cccnc4)c3)CC[C@]3(C)[C@H](C(=O)C=C4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,test,6,1,1,418870 +pos,POS-C005062,CC1(C)CC[S+]([O-])c2ccc(C#Cc3ncc(C(=O)O)cn3)cc21,test,8,1,1,204271 +pos,POS-C005067,CC1(C)CCc2cc(CC(=O)NCCn3cccc3)ccc2O1,test,13,1,2,263929 +pos,POS-C005068,CC1(C)CCc2cc(CC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)ccc2O1,test,8,1,1,367222 +pos,POS-C005082,CC1(C)CN(C(=O)c2ccc(-c3cccc4nc(NC(=O)C5CC5)nn34)cc2)C1,test,8,1,1,336529 +pos,POS-C005083,CC1(C)CN(C(=O)c2ccc(OCC(=O)O)cc2)CCCO1,test,8,1,1,147568 +pos,POS-C005091,CC1(C)CN2C(CSC(=NC3CCCCC3)NC3CCCCC3)=CSC2=N1,test,5,1,1,544140 +pos,POS-C005093,CC1(C)CNC(=O)CN1C(=O)c1cc(N2CCCC2=O)ccc1Cl,test,5,1,1,178564 +pos,POS-C005094,CC1(C)CNc2cc(NC(=O)c3cccnc3NCc3ccncc3)ccc21,test,10,1,1,336487 +pos,POS-C005106,CC1(C)C[C@@H]1C(=O)N1CCOC(c2nn[nH]n2)C1,test,5,1,1,18084 +pos,POS-C005114,CC1(C)Cc2c(CN3CCC4(CC3)CCN(C(=O)c3ccc(N)cn3)CC4)cccc2O1,test,5,1,1,388740 +pos,POS-C005116,CC1(C)Cc2c(sc(NC(=O)N3CCCCC3)c2C#N)CO1,test,5,1,1,520136 +pos,POS-C005122,CC1(C)Cc2cccc(OCc3ccc(C(=O)NCc4ccccn4)cc3)c2O1,test,8,1,1,365367 +pos,POS-C005124,CC1(C)Cc2nc(Cn3cc(C4(O)CCOCC4)nn3)sc2C(C)(C)C1,test,8,1,1,481048 +pos,POS-C005141,CC1(C)OCCC1CNC(=O)c1ccccc1CCC(=O)O,test,5,1,1,191914 +pos,POS-C005142,CC1(C)OCCC1NC(=O)NCc1ccc(C(F)F)cc1,test,5,1,1,459444 +pos,POS-C005153,CC1(C)O[C@H]2[C@H](CN(Cc3ccccc3)[C@@H]2CO[Si](C)(C)C(C)(C)C)O1,test,8,1,1,327408 +pos,POS-C005156,CC1(C)Oc2cc3oc(=O)ccc3cc2CC1O,test,5,1,1,62468 +pos,POS-C005166,CC1(C)SC2c3ccccc3C(=O)N2C1C(=O)Nc1ncn[nH]1,test,13,1,1,91268 +pos,POS-C005170,CC1(C)S[C@@H]2[C@H](N=CN3CCCCCC3)C(=O)N2[C@H]1C(=O)O,test,13,1,1,112466 +pos,POS-C005171,CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)Oc3ccc4c(c3)CCC4)c3ccccc3)C(=O)N2[C@H]1C(=O)O,test,8,1,1,385298 +pos,POS-C005200,CC1(CCOC(=O)NCCCC[C@H](N)C(=O)O)N=N1,test,5,1,1,19138 +pos,POS-C005201,CC1(CNC(=O)C2CCCOC2)CCN(C(=O)C2CCCOC2)C1,test,8,1,1,237698 +pos,POS-C005205,CC1(CNC(=O)OC(C)(C)C)CCNCC1,test,8,1,1,450819 +pos,POS-C005206,CC1(CNC(=O)[C@]23CCC[C@H]2NCC3)CC(F)(F)C1,test,8,1,1,77719 +pos,POS-C005223,CC1(N2CCOCC2)CCN(S(=O)(=O)c2cccc(S(C)(=O)=O)c2)CC1,test,8,1,1,195741 +pos,POS-C005224,CC1(NC(=O)COc2ccc3c(-c4ccccc4)cc(=O)oc3c2)CCS(=O)(=O)C1,test,8,1,1,489683 +pos,POS-C005233,CC1(NC(=O)c2cnc(-c3ccccc3)s2)CCOCC1,test,8,1,1,134560 +pos,POS-C005234,CC1(NC(=O)c2csc(-c3ccc(Br)s3)n2)CCOCC1,test,4,1,1,62653 +pos,POS-C005247,CC1(O)CN(C(=O)c2cc3ccc(C(F)(F)F)cc3[nH]c2=O)C1,test,5,1,1,85681 +pos,POS-C005269,CC12CC(CN3CCOC4(CCS(=O)(=Nc5ccccc5)CC4)C3)(CO1)C2,test,8,1,1,543907 +pos,POS-C005276,CC12CCC(C(=O)N(c3ccccc3)c3ccccc3)(OC1=O)C2(C)C,test,5,1,1,490200 +pos,POS-C005282,CC12CCC(C(=O)Nc3cccc4cccnc34)(CC1=O)C2(C)C,test,8,1,1,287048 +pos,POS-C005296,CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)cc2)NC(=O)N1,test,5,1,1,532789 +pos,POS-C005301,CC1=C(C(=O)Nc2ccccc2)C(c2cn(C)nc2C)NC(=O)N1,test,8,1,1,177464 +pos,POS-C005311,CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc(O)cc3)[C@H]2SC1,test,5,1,1,131503 +pos,POS-C005320,CC1=C(C(=O)OC2CCCC2)C(c2cccc(I)c2)NC(=O)N1,test,8,1,1,523924 +pos,POS-C005322,CC1=C(C(=O)OC2CCCCC2)C(c2ccc([N+](=O)[O-])cc2)C2=C(CC(C)(C)CC2=O)N1,test,8,1,1,379859 +pos,POS-C005325,CC1=C(C(=O)OCC2CCCCC2)C(c2ccccc2F)NC(=O)N1,test,8,1,1,480177 +pos,POS-C005331,CC1=C(C(=O)OCc2ccccc2)C(c2ccccn2)n2nnnc2N1,test,5,1,1,205087 +pos,POS-C005337,CC1=C(C)C(=O)OC(C(C)C2CCC3C4CC=C5CC(OC6OC(COC7OC(CO)C(O)C(O)C7O)C(O)C(O)C6O)CC(O)C5(C)C4CCC23C)C1,test,5,1,1,419765 +pos,POS-C005344,CC1=C(CCCCCCCCCCCCCCCO)C(C)(C)CCC1=O,test,8,1,1,373229 +pos,POS-C005357,CC1=C(c2cccc(O)c2)[C@H](c2ccc(OCCN3CC(CF)C3)cc2)Oc2ccc(O)cc21,test,8,1,1,398408 +pos,POS-C005363,CC1=C/C(=N/NC(=O)C(C)Nc2c(C)cccc2C)CC(C)(C)C1,test,10,1,1,299986 +pos,POS-C005367,CC1=C2C(=O)[C@H]3[C@@H](CC=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]43C)[C@@H]2CC[C@]12O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C,test,5,1,1,413451 +pos,POS-C005369,CC1=C2CC3C(CCC3(C)O)C(C)(O)CC2OC1=O,test,8,1,1,111792 +pos,POS-C005372,CC1=C2C[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]2CC[C@]12O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C,test,7,1,1,552791 +pos,POS-C005374,CC1=C2[C@H]3OC(=O)[C@@H](C)[C@@H]3CC[C@@]2(C)C=CC1=O,test,5,1,1,458911 +pos,POS-C005394,CC1=CC(=O)CC2[C@@]1(C)CC[C@@H](C)[C@]2(C)CCC(C)CC(=O)O,test,5,1,1,301979 +pos,POS-C005396,CC1=CC(=O)[C@@H](O)[C@@]2(C)[C@H]1CC(=O)[C@@]1(C)[C@H]3C(=O)O[C@H]([C@@H]3C)[C@H](O)[C@@H]12,test,5,1,1,266365 +pos,POS-C005413,CC1=CCC(C(=O)O)C(C(=O)Nc2ccc(-c3cn4cccc(C)c4n3)cc2)C1,test,5,1,1,492048 +pos,POS-C005420,CC1=C[C@@H]2[C@H]3[C@@H]4O[C@@](C)(CC[C@H]4O)[C@H]3CC(=O)[C@]23C(=O)N[C@@H](CC(C)C)[C@@H]3[C@@H]1C,test,5,1,1,549915 +pos,POS-C005421,CC1=C[C@H]2Cc3[nH]c(=O)ccc3[C@]3(C1)NCCC[C@H]23,test,8,1,1,142163 +pos,POS-C005422,CC1=C[C@H]2c3c(O)cc(-c4cc5ccc(O)cc5o4)cc3O[C@@]3(c4ccc(O)cc4O)Oc4cc(O)ccc4[C@H](C1)[C@@H]23,test,8,1,1,413619 +pos,POS-C005423,CC1=C\[C@@H](O)CC(=O)Cc2nc(co2)C(=O)N2CCC=C2C(=O)O[C@H](C(C)C)[C@H](C)/C=C/C(=O)NC\C=C\1,test,13,1,1,400118 +pos,POS-C005435,CC1=NN(C(=O)c2ccccc2Cl)C(O)(c2ccc(Cl)cc2)C1,test,5,1,1,158573 +pos,POS-C005449,CC1=NNC(=O)N(/N=C/c2cccnc2)C1,test,8,1,1,1599 +pos,POS-C005451,CC1=NS(=O)(=O)NC(C)=C1CC(=O)Nc1cccc(O)c1,test,5,1,1,43685 +pos,POS-C005457,CC1=Nn2c(nc3cc(-c4ccc(C)cc4)sc3c2=O)SC1,test,5,1,1,119477 +pos,POS-C005463,CC1C(=O)NCCN1c1ccc(Br)cn1,test,5,1,1,2271 +pos,POS-C005466,CC1C(C(=O)O)CCN1S(=O)(=O)c1ccc2c(c1)CC(C)(C)O2,test,5,1,1,520435 +pos,POS-C005467,CC1C(Cc2ccccc2)CCN1C(=O)c1cc(F)c2[nH]c(=O)ccc2c1,test,5,1,1,332629 +pos,POS-C005472,CC1C/C(=C\CC(CC(N)=O)CC(=O)O)C(=O)C(C)C1,test,5,1,1,113282 +pos,POS-C005476,CC1CC(=O)C2=C(CCC3(O)C2C(=O)c2cccc(O)c2C3O)C1,test,8,1,1,254605 +pos,POS-C005477,CC1CC(=O)C2=C(O1)OC1(C)CCC3C(C)(C)C4OC4C(=O)C3(C)C1C2,test,8,1,1,324949 +pos,POS-C005478,CC1CC(=O)C2=C(O1)OC1(C)CCC3C(C)(C)C=CC(=O)C3(C)C1C2,test,8,1,1,324865 +pos,POS-C005486,CC1CC(=O)c2cnc(N3CCN(c4ccc(F)cc4)CC3)nc2C1,test,5,1,1,255423 +pos,POS-C005505,CC1CC(C)CN(C(=O)c2nn(C)cc2I)C1,test,8,1,1,450648 +pos,POS-C005511,CC1CC(C)CN(S(=O)(=O)N2CCC(N3CCCCC3)CC2)C1,test,5,1,1,197891 +pos,POS-C005515,CC1CC(C)CN(c2nc(Nc3ccccc3)c3cnn(C)c3n2)C1,test,6,1,1,265956 +pos,POS-C005530,CC1CC(NC(=O)c2ccnc(CN)c2)CCN1C,test,5,1,1,77960 +pos,POS-C005534,CC1CC(Nc2nc(-c3ccccc3)ns2)CN1C1CC1,test,8,1,1,144206 +pos,POS-C005535,CC1CC(Nc2ncc3c(n2)SCC(=O)N3)CCC1O,test,8,1,1,49328 +pos,POS-C005559,CC1CCC(N)(C(=O)O)CC1,test,5,1,1,501999 +pos,POS-C005560,CC1CCC(N2C(=O)c3ccccc3C2(O)c2ccccc2)CC1,test,8,1,1,316479 +pos,POS-C005561,CC1CCC(N2CC(C(=O)Nc3cn[nH]c3-c3ccccc3)CC2=O)CC1,test,8,1,1,543212 +pos,POS-C005564,CC1CCC(NC(=O)C2CC(=O)N(c3ccc(Cl)cc3)C2)CC1,test,5,1,1,226790 +pos,POS-C005566,CC1CCC(NC(=O)C2CCN(S(=O)(=O)c3cc(C(=O)N(C)C)cs3)CC2)CC1,test,5,1,1,301695 +pos,POS-C005572,CC1CCC(c2ccccc2)N(C(=O)c2cccc(-n3cncn3)n2)C1,test,5,1,1,285220 +pos,POS-C005573,CC1CCC(n2cnc(C[C@H](CCCN)C(=O)O)c2)CC1,test,5,1,1,154563 +pos,POS-C005580,CC1CCC2(NC1)OC1CC3C4CC=C5CC(O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CCC5(C)C4CCC3(C)C1C2C,test,6,1,1,422722 +pos,POS-C005599,CC1CCCC(C)N1C(=O)c1sc2ccccc2c1Cl,test,8,1,1,133688 +pos,POS-C005618,CC1CCCCC1NC(=O)C1COCC(=O)N1Cc1cccs1,test,5,1,1,192826 +pos,POS-C005623,CC1CCCCN1C(=O)CN1CCn2c(Cc3ccccc3)nnc2C1,test,8,1,1,298090 +pos,POS-C005633,CC1CCCCN1CCNC(=O)Cc1cccn1-c1ccc(F)cc1,test,8,1,1,296223 +pos,POS-C005634,CC1CCCCN1CCNS(=O)(=O)c1ccccc1-c1nc(-c2ccc(F)cc2)no1,test,8,1,1,339228 +pos,POS-C005640,CC1CCCCN1c1ccc(NC(=O)c2ccc(C#N)cc2F)cc1,test,8,1,1,281855 +pos,POS-C005657,CC1CCCN(C(=O)c2nn(C)cc2I)C1,test,16,1,1,17260 +pos,POS-C005661,CC1CCCN(CCCNC(=O)c2nc(CCS(=O)(=O)c3ccc(F)cc3)no2)C1,test,6,1,1,297724 +pos,POS-C005663,CC1CCCN(Cc2ccc(C(=O)O)s2)C1,test,16,1,1,30797 +pos,POS-C005664,CC1CCCN(Cc2csc(NC(=O)c3cccc(Cn4ccnc4)c3)n2)C1,test,5,1,1,487942 +pos,POS-C005672,CC1CCCN(c2nn3c(C(=O)NCCc4c[nH]c5ccccc45)cc(=O)nc3s2)C1,test,5,1,1,338515 +pos,POS-C005676,CC1CCCc2cc(-c3noc(C4CC(=O)N(C5CC5)C4)n3)c(=O)[nH]c21,test,8,1,1,260269 +pos,POS-C005677,CC1CCCc2nc(C(=O)O)cn21,test,6,1,1,441159 +pos,POS-C005696,CC1CCN(C(=O)CSc2ncnc3c2nnn3Cc2ccc(Cl)cc2)CC1,test,8,1,1,255054 +pos,POS-C005697,CC1CCN(C(=O)CSc2ncnc3c2oc2ccccc23)CC1,test,5,1,1,213475 +pos,POS-C005706,CC1CCN(C(=O)N2CCN(c3cc(Cl)ccc3Cl)CC2)CC1,test,5,1,1,189295 +pos,POS-C005717,CC1CCN(C(=O)c2cc(=O)c(OCc3ccc(F)cc3)co2)CC1,test,8,1,1,252092 +pos,POS-C005724,CC1CCN(C(=O)c2ccc(C(=O)N3CCC(C)CC3)cc2)CC1,test,5,1,1,540543 +pos,POS-C005725,CC1CCN(C(=O)c2ccc(OCC3CCCN(C(=O)c4ccccc4F)C3)cc2)CC1,test,8,1,1,387815 +pos,POS-C005726,CC1CCN(C(=O)c2ccc3c(c2)C(=O)c2ccccc2-3)CC1,test,5,1,1,482228 +pos,POS-C005731,CC1CCN(C(=O)c2ccccc2NC(=O)c2cccnc2)CC1,test,5,1,1,256101 +pos,POS-C005755,CC1CCN(S(=O)(=O)N(C)C(C)c2ccccn2)CC1,test,8,1,1,455547 +pos,POS-C005756,CC1CCN(S(=O)(=O)N(C)CC2(O)CCCC2)CC1,test,5,1,1,53899 +pos,POS-C005757,CC1CCN(S(=O)(=O)N2CCCN(CCO)CC2)CC1,test,8,1,1,452976 +pos,POS-C005761,CC1CCN(S(=O)(=O)Nc2cccc3cccnc23)CC1,test,8,1,1,103078 +pos,POS-C005778,CC1CCN(c2cccc(-n3cccn3)c2C#N)C1,test,8,1,1,93952 +pos,POS-C005784,CC1CCN(c2nc3cc(Cl)ccc3o2)CCN1,test,8,1,1,44893 +pos,POS-C005795,CC1CCOCCN1C(=O)c1ccc(-c2cnn(C)c2)o1,test,8,1,1,103154 +pos,POS-C005809,CC1CCc2c(sc3ncnc(SCc4ccco4)c23)C1,test,5,1,1,127800 +pos,POS-C005820,CC1CCc2sc(C(=O)NS(=O)(=O)CC3CCCO3)cc2C1,test,5,1,1,109701 +pos,POS-C005823,CC1CCn2ncc(C(=O)NS(=O)(=O)c3ccc(Cl)cn3)c2C1,test,5,1,1,63239 +pos,POS-C005825,CC1CN(C(=O)C(C)NS(=O)(=O)c2cccc(Cl)c2)CC(C)O1,test,5,1,1,107781 +pos,POS-C005828,CC1CN(C(=O)C2CC23CCNCC3)CCN1C(=O)Cc1cccc(Cl)c1,test,8,1,1,323860 +pos,POS-C005836,CC1CN(C(=O)CCOc2ccccc2Br)CCN1CCO,test,8,1,1,520872 +pos,POS-C005841,CC1CN(C(=O)COc2cccc3cccnc23)C1,test,8,1,1,93311 +pos,POS-C005851,CC1CN(C(=O)NCCc2ccco2)CC(c2ccsc2)O1,test,5,1,1,142505 +pos,POS-C005860,CC1CN(C(=O)Nc2ccc(Cl)c(Cl)c2)C(=Nc2ccc(F)cc2)S1,test,3,1,1,158557 +pos,POS-C005862,CC1CN(C(=O)Nc2cnn(-c3ccccc3Cl)c2C(C)C)C1,test,8,1,1,182188 +pos,POS-C005875,CC1CN(C(=O)c2ccncc2C(F)(F)F)CCN1CC(C)(C)O,test,8,1,1,463820 +pos,POS-C005878,CC1CN(C(=O)c2cnc3nc[nH]c3c2)CCC1c1ccccc1,test,8,1,1,253555 +pos,POS-C005886,CC1CN(C(C)C(=O)O)C1,test,8,1,1,501190 +pos,POS-C005890,CC1CN(C2CC2)CC1NC(=O)N1Cc2ccc(Br)cc2C1,test,5,1,1,185800 +pos,POS-C005891,CC1CN(C2CC2)CC1NC(=O)c1ncc2c(F)cccn12,test,8,1,1,137458 +pos,POS-C005894,CC1CN(CC(=O)Nc2ncc(Cc3ccc(Cl)cc3Cl)s2)CC(C)O1,test,5,1,1,219970 +pos,POS-C005898,CC1CN(CC(O)COCc2ccc(Cl)cc2)CC(C)O1,test,7,1,1,152295 +pos,POS-C005900,CC1CN(CC2CCN(Cc3ccccc3)CC2)C(=O)N(c2cccc(C(=N)N)c2)C1,test,4,1,1,381512 +pos,POS-C005906,CC1CN(Cc2ccn(-c3c(F)cccc3F)n2)CC(=O)N1C,test,8,1,1,133760 +pos,POS-C005917,CC1CN(c2nc(-c3ccccc3)no2)CC(=O)N1C,test,5,1,1,510114 +pos,POS-C005927,CC1CN=C2C=C(N3CCN(S(=O)(=O)Cc4cccc(Cl)c4)CC3)N=CN21,test,5,1,1,475112 +pos,POS-C005931,CC1COC(CO)CN1C(=O)c1ccc(-c2cn[nH]c2)cc1,test,5,1,1,138424 +pos,POS-C005944,CC1CS(=O)(=O)N(c2ccc(C(=O)NC(C)(C)C)cc2)C1=O,test,8,1,1,106095 +pos,POS-C005945,CC1CS(=O)(=O)N(c2ccc(C(=O)NCCc3c[nH]c4ccccc34)c(Cl)c2)C1=O,test,8,1,1,486168 +pos,POS-C005946,CC1CSCC1NS(=O)(=O)c1cn2c(n1)CCCC2,test,8,1,1,32078 +pos,POS-C005961,CC1Cc2ccccc2N1C(=O)CCCN1C(=O)CN(C)C1=O,test,8,1,1,183313 +pos,POS-C005962,CC1Cc2ccccc2N1C(=O)Cn1nnc2ccccc21,test,8,1,1,165050 +pos,POS-C005967,CC1Cc2ccccc2N1C1CCN(C(=O)C2CCCN(C(=O)c3ccc4[nH]ncc4c3)C2)CC1,test,5,1,1,399616 +pos,POS-C005974,CC1N=C(c2cccs2)c2c(sc3c2CCCC3)NC1=O,test,8,1,1,127763 +pos,POS-C005992,CC1OC(OCC2OC(Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)C(O)C(O)C2OC(=O)/C=C/c2ccc(O)cc2)C(O)C(O)C1O,test,5,1,1,415830 +pos,POS-C005999,CC1OC2(CC3CCC(C2)N3C(=O)c2ccccc2S(=O)(=O)C(F)F)CN(C)C1=O,test,8,1,1,291794 +pos,POS-C006002,CC1OC2(CC3CCC(C2)N3c2ncc(C(F)(F)F)cc2Br)CN(C)C1=O,test,8,1,1,219947 +pos,POS-C006004,CC1OC2(CCN(C(=O)NCc3ccccc3Cl)CC2)NC1=O,test,8,1,1,141382 +pos,POS-C006005,CC1OC2(CCN(C(=O)c3ccccc3)CC2)NC1=O,test,5,1,1,458830 +pos,POS-C006019,CC1Oc2ccc(S(=O)(=O)N3CCC(C(=O)NC4CCCC4)CC3)cc2NC1=O,test,8,1,1,484647 +pos,POS-C006036,CC=C1C2C=C(C)CC1(N)c1ccc(=O)[nH]c1C2,test,8,1,1,99029 +pos,POS-C006039,CC=Cc1cn([C@H]2CN(C(=O)[C@H](C)c3ccccc3)C[C@H]2C)nn1,test,8,1,1,264671 +pos,POS-C006041,CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC1=O,test,8,1,1,414458 +pos,POS-C006047,CCC(=O)N1CCC(NC(=O)Nc2ccc(C(N)=O)nc2)C1,test,5,1,1,74199 +pos,POS-C006072,CCC(=O)N1CCc2cc(C(=O)O)ccc21,test,8,1,1,25841 +pos,POS-C006082,CCC(=O)NC(=S)Nc1ccc(-c2nc3cc(C)ccc3o2)cc1,test,5,1,1,207253 +pos,POS-C006087,CCC(=O)NC1Cc2ccccc2C(c2ccccc2)C1,test,8,1,1,257561 +pos,POS-C006089,CCC(=O)NCC[C@@H]1CCc2ccc3c(c21)CCO3,test,16,1,1,520347 +pos,POS-C006094,CCC(=O)NCc1cn(-c2ccc(Br)cc2Cl)nn1,test,5,1,1,449143 +pos,POS-C006107,CCC(=O)Nc1ccc(-c2ccc(NC(=O)CC)c(C)c2)cc1C,test,5,1,1,292310 +pos,POS-C006145,CCC(=O)c1cc(-c2ccc(Cl)cc2)n(-c2ccc(S(N)(=O)=O)cc2)c1C,test,5,1,1,279210 +pos,POS-C006148,CCC(=O)c1ccc(OCc2nc(N)nc(N3CCOCC3)n2)cc1,test,8,1,1,525826 +pos,POS-C006154,CCC(C(=O)N1CC(S(=O)(=O)c2nncn2C)C1)c1ccccc1,test,5,1,1,144081 +pos,POS-C006157,CCC(C(=O)N1CCC(S(C)(=O)=O)CC1)c1ccccc1,test,10,1,1,464254 +pos,POS-C006165,CCC(C(=O)N1CCN(c2ncccn2)CC1)n1c2ccccc2c2cnn(C)c(=O)c21,test,5,1,1,355341 +pos,POS-C006168,CCC(C(=O)N1CCn2nncc2C1)C1CCC(C)CC1,test,8,1,1,154256 +pos,POS-C006185,CCC(C(=O)NCCc1ncc(-c2cccs2)[nH]1)c1ccccc1,test,5,1,1,256716 +pos,POS-C006187,CCC(C(=O)NCCn1ccnc1-c1ncccn1)c1ccccc1,test,5,1,1,256987 +pos,POS-C006192,CCC(C(=O)NCc1cc(C)nc(N2CCCC2)n1)c1ccccc1,test,8,1,1,540233 +pos,POS-C006196,CCC(C(=O)NCc1cccs1)N1C(=O)CCCc2ccccc21,test,5,1,1,534792 +pos,POS-C006197,CCC(C(=O)NCc1ccnc(-c2cccs2)c1)c1ccccc1,test,6,1,1,282768 +pos,POS-C006198,CCC(C(=O)NCc1cn(-c2cccs2)nn1)c1ccccc1,test,8,1,1,172976 +pos,POS-C006204,CCC(C(=O)Nc1cc(C(F)(F)F)ccc1Cl)n1c(C)cc(C)nc1=O,test,5,1,1,166056 +pos,POS-C006206,CCC(C(=O)Nc1ccc(Cc2ccncc2)cc1)c1ccccc1,test,6,1,1,333952 +pos,POS-C006211,CCC(C(=O)Nc1nc(-c2c(F)cc(F)cc2F)c(C)s1)C(=O)OC,test,7,1,1,123158 +pos,POS-C006213,CCC(C(=O)Nc1nc2ccccc2[nH]1)n1cnc2ccccc2c1=O,test,8,1,1,244072 +pos,POS-C006217,CCC(C(=O)O)N(C)C(=O)CC1CC2CCC1C2,test,5,1,1,511608 +pos,POS-C006223,CCC(C(=O)O)c1ccc(N2Cc3ccccc3C2=O)cc1,test,8,1,1,208167 +pos,POS-C006234,CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(N)c1,test,8,1,1,553882 +pos,POS-C006235,CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(NC(=O)CCC(=O)O)c1,test,5,1,1,414186 +pos,POS-C006253,CCC(C)(N=Cc1ccccc1)c1nnnn1-c1c(C)cccc1C,test,5,1,1,290117 +pos,POS-C006255,CCC(C)(NC(=O)c1cc(=O)n(C)cc1Br)c1ccccc1,test,5,1,1,173742 +pos,POS-C006257,CCC(C)(OC)C(=O)N1CCc2nc(N3CCN(C)CC3)ncc2C1,test,8,1,1,237492 +pos,POS-C006276,CCC(C)C(=O)Oc1cc(C)ccc1C1(COC(=O)C(C)C)CO1,test,5,1,1,536273 +pos,POS-C006279,CCC(C)C(C(=O)Nc1cccc(OCCN2CCOCC2)c1)N1Cc2ccccc2C1=O,test,7,1,1,496413 +pos,POS-C006283,CCC(C)C(CO)NC(=O)Cn1ccc2c(cnc3ccnn32)c1=O,test,13,1,1,525769 +pos,POS-C006285,CCC(C)C(CO)NC(=O)c1nn(C)c(=O)c2ccccc12,test,5,1,1,145547 +pos,POS-C006290,CCC(C)C(NC(=O)c1ccc2nc(-n3cccc3)sc2c1)C(=O)O,test,5,1,1,529695 +pos,POS-C006294,CCC(C)C(O)C(=O)OC(C(=O)OC(C(=O)OCC(O)C(O)C(O)C(O)CO)C(C)CC)C(C)C,test,8,1,1,361360 +pos,POS-C006303,CCC(C)C1NC(=O)C2CCCN2C(=O)C(C(C)C)NC(=O)c2ccccc2NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(C)NC(=O)C(C(C)O)NC1=O,test,8,1,1,555863 +pos,POS-C006305,CCC(C)C1NC(=O)C2CCCN2C(=O)C(CC(C)C)OC(=O)CCNC(=O)C(C)N(C)C(=O)C(C(C)C)N(C)C1=O,test,8,1,1,407782 +pos,POS-C006311,CCC(C)CC(C)/C=C/CCC(O)C(Cc1ccc(O)cc1)NC,test,8,1,1,327400 +pos,POS-C006316,CCC(C)CNCC(=O)N1CCc2sccc2C1COc1cccc(C)c1,test,8,1,1,345023 +pos,POS-C006318,CCC(C)Cn1c(COc2ccc(OC)cc2)nc2ccccc21,test,8,1,1,292384 +pos,POS-C006319,CCC(C)N(C)C(=O)c1cc2ccccc2c(-c2cc([N+](=O)[O-])ccc2F)n1,test,8,1,1,308210 +pos,POS-C006321,CCC(C)N(CC(=O)O)C(=O)Cc1ccccc1F,test,5,1,1,71375 +pos,POS-C006324,CCC(C)N1CCN(Cc2cc(OC)c(OC)c(OC)c2)CC1,test,16,1,1,237661 +pos,POS-C006334,CCC(C)NC(=O)Cn1cccc(-c2nc(-c3ccc(OC)c(OC)c3)no2)c1=O,test,8,1,1,318716 +pos,POS-C006354,CCC(C)OC(=O)N1CCCCC1CCO,test,5,1,1,450809 +pos,POS-C006359,CCC(C)Sc1nc2c(c(=O)n1-c1ccc(F)cc1)SCC2,test,5,1,1,130574 +pos,POS-C006385,CCC(C)n1cc(C)c2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(Br)cc21,test,5,1,1,490593 +pos,POS-C006394,CCC(C)n1ncc(C(=O)Nc2ccnc(OCCN(C)C)c2)c1C1CC1,test,8,1,1,485033 +pos,POS-C006411,CCC(CC)(CNC(=O)C1(Cc2cn[nH]n2)CCC1)OC,test,5,1,1,114878 +pos,POS-C006421,CCC(CC)C(=O)N1CCC(NC(=O)N2CCN(CC(=O)Nc3ccccc3Cl)CC2)CC1,test,8,1,1,494406 +pos,POS-C006424,CCC(CC)C(=O)N1CCCn2nc(-c3ccc(OC)c(OC)c3)cc2C1,test,7,1,1,325232 +pos,POS-C006426,CCC(CC)C(=O)N1CCc2c(c(C(=O)N3CCCC(C(=O)Nc4ccccc4C)C3)nn2C)C1,test,8,1,1,396176 +pos,POS-C006431,CCC(CC)C(=O)Nc1nc(-c2ccc3c(c2)NC(=O)CO3)cs1,test,8,1,1,176230 +pos,POS-C006435,CCC(CC)C(=O)Nc1nonc1-c1ccc2c(c1)CCCC2,test,13,1,2,227506 +pos,POS-C006439,CCC(CC)CN(CCC#N)C(=O)c1nn(C(C)(C)C)cc1Br,test,8,1,1,196279 +pos,POS-C006442,CCC(CC)NC(=O)CCC1CCN(c2cc(NC3CC3)ncn2)CC1,test,5,1,1,302130 +pos,POS-C006443,CCC(CC)NC(=O)NCC1CC(=O)N(Cc2ccc(F)cc2)C1,test,7,1,1,234667 +pos,POS-C006451,CCC(CC)c1nc(C#N)c(NCc2ccccc2Cl)o1,test,16,1,1,133235 +pos,POS-C006455,CCC(CC)n1nc(C(=O)N(C)Cc2ccc(C)o2)cc1C,test,5,1,1,194218 +pos,POS-C006456,CCC(CC)n1nc(C(=O)N2CC(C)(O)C2)cc1C,test,8,1,1,78610 +pos,POS-C006459,CCC(CC)n1nc(C)cc1C(=O)N1CCCC(n2ccc(C(F)(F)F)n2)C1,test,8,1,1,480756 +pos,POS-C006461,CCC(CC)n1nc(C)cc1C(=O)N[C@@H]1C=C[C@H](CO)C1,test,8,1,1,153497 +pos,POS-C006464,CCC(CC)n1nccc1C(=O)NC(C(=O)OC)c1cccc(O)c1,test,8,1,1,531046 +pos,POS-C006470,CCC(CNS(=O)(=O)N1CCN(C)CC1)c1ccccc1,test,8,1,1,114316 +pos,POS-C006478,CCC(CO)NCc1ccc(-c2ccc(OC)c(Cl)c2)o1,test,5,1,1,141494 +pos,POS-C006484,CCC(Cc1ccccc1)NC(=O)N1CCCC1c1cnn(C)c1,test,7,1,1,268827 +pos,POS-C006486,CCC(Cc1ccccc1)c1nc(-c2ncccn2)no1,test,8,1,1,127851 +pos,POS-C006491,CCC(N)(CC)CNC(=O)[C@]12CNC[C@H]1CCOC2,test,5,1,1,79963 +pos,POS-C006515,CCC(NC(=O)c1ccc(OCC2CCCO2)cc1)c1ccccc1,test,8,1,1,320980 +pos,POS-C006517,CCC(NC(=O)c1cccc(C(=O)O)c1)c1noc(C)n1,test,5,1,1,64236 +pos,POS-C006548,CCC(Oc1ccccc1)c1nn2c(CN(CC)CC)nnc2s1,test,16,1,1,470575 +pos,POS-C006570,CCC1(C(=O)N2CCc3c(cccc3C(=O)O)C2)CC1,test,5,1,1,140675 +pos,POS-C006573,CCC1(C(=O)O)CCN(Cc2ncc(Cl)s2)CC1,test,5,1,1,30062 +pos,POS-C006581,CCC1(C)COCCN1C(=O)c1ccc(-c2cnco2)cc1,test,8,1,1,179805 +pos,POS-C006586,CCC1(C)Cc2c(sc3nnn(CC(=O)Nc4cccc(Cl)c4)c(=O)c23)CO1,test,5,1,1,248400 +pos,POS-C006598,CCC1(CC)NC(=O)N(CC(=O)Nc2cc(C)cc(C)c2)C1=O,test,13,1,1,190196 +pos,POS-C006599,CCC1(CC)NC(=O)N(CC(=O)Nc2ccc3c(c2)C(=O)NCC3)C1=O,test,8,1,1,226020 +pos,POS-C006604,CCC1(CO)CCN(C(=O)Cc2ccn(-c3ccccc3)n2)CC1,test,8,1,1,266818 +pos,POS-C006616,CCC1(O)CCN(C(=O)Nc2cc(F)c(F)cc2OC)CC1,test,5,1,1,105409 +pos,POS-C006621,CCC1(O)CN(C(=O)c2cn(-c3cccc(Cl)c3F)nn2)C1,test,8,1,1,60408 +pos,POS-C006635,CCC1=C[C@@H]2[C@H](C1)C[C@]2(CN)CC(=O)O,test,18,1,1,32297 +pos,POS-C006646,CCC1C(=O)NCCN1C(=S)NC(=O)c1ccc(C)c(I)c1,test,8,1,1,98967 +pos,POS-C006651,CCC1C(C(=O)O)CCN1S(=O)(=O)c1cnc2ccsc2c1,test,8,1,1,66805 +pos,POS-C006668,CCC1CCCN(C(=O)CCc2cc(OC)no2)CC1,test,8,1,1,515146 +pos,POS-C006678,CCC1CCc2nc3sc(C(=O)c4cc(OC)ccc4OC)c(N)c3cc2C1,test,6,1,1,337652 +pos,POS-C006696,CCC1CN2CCC3(C(=O)Nc4cccc(O)c43)C2CC1/C(=C/OC)C(=O)OC,test,8,1,1,343175 +pos,POS-C006721,CCCC(=O)N1CCCC(C(=O)N2CCC(N3CCc4cc(F)ccc43)CC2)C1,test,8,1,1,359973 +pos,POS-C006725,CCCC(=O)N1CCCC1C(=O)N1CCC(c2nccn2C)C1,test,8,1,1,195832 +pos,POS-C006743,CCCC(=O)Nc1ccc(C(=O)NNC(=O)c2ccco2)cc1,test,5,1,1,131306 +pos,POS-C006767,CCCC(C(=O)O)c1c(C)nc2ccc(Cl)cc2c1-c1ccccc1,test,4,1,1,486181 +pos,POS-C006768,CCCC(C(=O)OCCN(CC)CC)(c1ccccc1)c1ccccc1,test,8,1,1,359857 +pos,POS-C006773,CCCC(C)NC(=O)c1ccc(Cl)c(Cl)c1,test,5,1,1,27347 +pos,POS-C006774,CCCC(C)c1cc(NS(=O)(=O)c2cc(C(=O)OC)oc2C)n[nH]1,test,8,1,1,460019 +pos,POS-C006779,CCCC(CCC)C(=O)NCCc1c[nH]c2ccc(C)cc12,test,8,1,1,271108 +pos,POS-C006782,CCCC(CCC)C(=O)Nc1c(C#N)cnn1-c1nc(C)cc(C)n1,test,5,1,1,232397 +pos,POS-C006783,CCCC(CCC)C(=O)Nc1c(C)nc2sccn2c1=O,test,5,1,1,108509 +pos,POS-C006793,CCCC(NC(=O)c1cnc2snc(C)c2c1)C(=O)Nc1cccc(N2CCCC2)c1,test,8,1,1,357117 +pos,POS-C006800,CCCC/C=C\CCCCCc1cc(=O)c2ccccc2n1C,test,6,1,1,543888 +pos,POS-C006801,CCCC1(C(=O)N2CCCC(S(C)(=O)=O)CC2)CC1,test,8,1,1,455649 +pos,POS-C006803,CCCC1(CO)CCN(C(=O)c2cccnc2C2CC2)C1,test,7,1,1,470927 +pos,POS-C006809,CCCC1C(=O)NCCN1C(=O)Cc1ccncc1,test,5,1,1,73405 +pos,POS-C006817,CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)[C@H](C(=O)O)C(C)C,test,26,1,1,369622 +pos,POS-C006821,CCCCC(=O)N1CCCn2nc(-c3ccc(F)cc3)cc2C1,test,8,1,1,223784 +pos,POS-C006822,CCCCC(=O)N1CCN(Cc2nc(C)cs2)CC1,test,16,1,1,78725 +pos,POS-C006827,CCCCC(=O)NCc1ccc(-c2nc3ccccc3s2)cc1,test,8,1,1,253398 +pos,POS-C006830,CCCCC(=O)Nc1ccc(NCc2ccc(C)s2)cc1,test,5,1,1,469989 +pos,POS-C006840,CCCCC(C#N)(Cn1cncn1)c1ccc(Cl)cc1,test,8,1,1,95237 +pos,POS-C006845,CCCCC(CC)CN1C(=O)C(O)=C(C(C)=O)C1c1cccs1,test,16,1,1,234203 +pos,POS-C006848,CCCCC(CC)CNC(=O)CCn1c(=O)[nH]c2ccccc2c1=O,test,8,1,1,536461 +pos,POS-C006871,CCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O,test,5,1,1,252181 +pos,POS-C006873,CCCCC1CCC(C(=O)NCC(C)(O)CC)CC1,test,5,1,1,155392 +pos,POS-C006875,CCCCC1CCC(C(=O)NCc2ccc3c(c2)OCO3)CC1,test,5,1,1,270910 +pos,POS-C006884,CCCCCC(=O)Cc1cc(O)cc2c1C(=O)Oc1cc(O)c(C(=O)O)c(CCCCC)c1O2,test,8,1,1,387735 +pos,POS-C006899,CCCCCC(O)CC(O)CC(=O)OC(CCCCC)CC(O)CC(=O)OCC(O)C(O)C(O)C(O)CO,test,5,1,1,390516 +pos,POS-C006913,CCCCCCCC(=O)c1cc(OC)c(OC)c(OC)c1CC(=O)OCC,test,5,1,1,544100 +pos,POS-C006916,CCCCCCCC/C=C\CCCCCCCC(=O)NCC(=O)O,test,5,1,1,485274 +pos,POS-C006926,CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C,test,2,1,1,501049 +pos,POS-C006927,CCCCCCCCCC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,test,5,1,1,498650 +pos,POS-C006958,CCCCCCCCCCCc1cc(=O)c2ccccc2n1C,test,7,1,1,326553 +pos,POS-C006967,CCCCCCCOc1ccc(CCC(N)(CO)CO)cc1C(F)(F)F,test,8,1,1,272250 +pos,POS-C006981,CCCCCCOC(C)C1=C(C)C2=NC1=CC1=NC(=CC3=C(C)C4=C(O)CC(=C5NC(=C2)[C@@H](C)[C@@H]5CCC(=O)O)C4=N3)C(CC)=C1C,test,3,1,1,418900 +pos,POS-C006989,CCCCCC[C@H](O)[C@@H]1CCC2=C(O1)[C@H](O)CCC2=O,test,5,1,1,154422 +pos,POS-C007037,CCCCCn1c(SCC#N)nc2cc(C(=O)N3CCc4ccccc4C3)ccc2c1=O,test,5,1,1,377292 +pos,POS-C007038,CCCCCn1c(SCC(=O)C(C)(C)C)nc2cc(C(=O)N3CCCC3)ccc2c1=O,test,8,1,1,371810 +pos,POS-C007042,CCCCN(C(=O)c1cc2nc(C)ccc2o1)c1ccccc1,test,8,1,1,252186 +pos,POS-C007047,CCCCN(C)S(=O)(=O)c1c(C)nn(-c2ccc(-c3ccccc3)nn2)c1C,test,5,1,1,295504 +pos,POS-C007055,CCCCN(CC)C(=O)c1cc2c(=O)oc3ccccc3c2n1C,test,8,1,1,259174 +pos,POS-C007057,CCCCN(CC)c1ncnc2ccc(Br)cc12,test,13,1,2,510473 +pos,POS-C007058,CCCCN(CCCC)C(=O)C1CCCN1S(=O)(=O)c1cccc2nsnc12,test,8,1,1,536767 +pos,POS-C007059,CCCCN(CCCC)C(=O)CCn1c(=O)sc2ccccc21,test,16,1,1,234803 +pos,POS-C007091,CCCCN1CN=C(Nc2nc(C)c3cc(CC)ccc3n2)NC1,test,8,1,1,235484 +pos,POS-C007094,CCCCN1N=C(C(=O)N2CCCCCC2)S(=O)(=O)c2ccc(C)cc21,test,8,1,1,270213 +pos,POS-C007095,CCCCN=C(N)N=C(N)N,test,5,1,1,429362 +pos,POS-C007102,CCCCNC(=O)NC(=O)CN1CCCC(O)(C(N)=O)C1,test,8,1,1,452968 +pos,POS-C007115,CCCCNC(=S)Nc1sc2c(c1C(=O)OC)CCC2,test,5,1,1,511052 +pos,POS-C007118,CCCCNNC(=O)c1ccc(Br)cc1,test,5,1,1,16149 +pos,POS-C007144,CCCCOC(=O)c1ccc(NC(=O)c2cc3c(=O)n(C)c(=O)n(C)c3n2CCC)cc1,test,5,1,1,357981 +pos,POS-C007150,CCCCOCCCN1CC(=O)C(c2nc3ccccc3s2)=C1N,test,14,1,1,227817 +pos,POS-C007153,CCCCOc1c(C(=O)c2c(F)cc(C)cc2F)cnc2[nH]ncc12,test,8,1,1,528531 +pos,POS-C007160,CCCCOc1ccc(-c2cc3c4nnc(CCC(=O)NCCc5cccs5)n4ccn3n2)cc1,test,5,1,1,386452 +pos,POS-C007185,CCCCOc1ccc(C(=O)Nc2ccc(N3CCCCS3(=O)=O)cc2)cc1,test,8,1,1,488254 +pos,POS-C007189,CCCCOc1ccc(C(=S)N2CCOCC2)cc1OC,test,8,1,1,464280 +pos,POS-C007191,CCCCOc1ccc(CC/C=C2\SC(=O)N(CCN)C2=O)cc1,test,8,1,1,230896 +pos,POS-C007193,CCCCOc1ccc(CNC(=O)CCc2ccc3nc(CC)[nH]c3c2)cc1,test,8,1,1,358668 +pos,POS-C007194,CCCCOc1ccc(CNC(=O)NC2CCCCC2)cc1OC,test,5,1,1,272331 +pos,POS-C007199,CCCCOc1ccc(NC(=O)NCC(O)c2cccs2)cc1,test,5,1,1,187019 +pos,POS-C007200,CCCCOc1ccc(NC(=O)NCC2CCN(C)CC2)cc1,test,8,1,1,237325 +pos,POS-C007204,CCCCOc1ccc(NC(=S)Nc2ccc(C)cc2)cc1,test,5,1,1,224988 +pos,POS-C007207,CCCCOc1ccc(S(=O)(=O)N2CCCCCC2)cc1,test,8,1,1,465048 +pos,POS-C007211,CCCCOc1ccc(S(=O)(=O)Nc2cnc(N(C)C)nc2N(C)C)cc1,test,8,1,1,477299 +pos,POS-C007212,CCCCOc1ccc2c(C)cc(=O)oc2c1OCCCC,test,8,1,1,232611 +pos,POS-C007214,CCCCOc1ccc2cc(S(=O)(=O)n3cccn3)ccc2c1,test,5,1,1,468095 +pos,POS-C007225,CCCCOc1nc(N)c2c(n1)N(Cc1cccc(CN3CCCC3)c1)CC(=O)N2,test,5,1,1,491139 +pos,POS-C007237,CCCCS(=O)(=O)N1CCCC(c2nnc(Cc3ccccc3)s2)C1,test,5,1,1,233146 +pos,POS-C007245,CCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O,test,25,1,1,347121 +pos,POS-C007249,CCCCSc1nc2ccccc2c(=O)n1C1CCCCC1,test,5,1,1,231474 +pos,POS-C007279,CCCCc1cc(=O)oc2cc(OCC(=O)Nc3nccs3)c(Cl)cc12,test,5,1,1,205738 +pos,POS-C007291,CCCCc1ccc(NC(=O)c2ccc(N3CCOCC3)nn2)cc1,test,6,1,1,265357 +pos,POS-C007301,CCCCc1nc(-c2ccc(OCCCN(CC)CC)cc2)cn1-c1ccc(Oc2ccc(Cl)cc2)cc1,test,4,1,1,410760 +pos,POS-C007305,CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,test,26,1,1,335464 +pos,POS-C007306,CCCCc1nc(N2CCN(C(=O)c3ccco3)CC2)c(C#N)c2c1COC(C)(C)C2,test,8,1,1,370346 +pos,POS-C007308,CCCCc1nc2cc(-c3cccnc3)c(C)nc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,test,8,1,1,405560 +pos,POS-C007315,CCCCc1nnc(NC(=O)N2CC(CO)c3ccccc32)s1,test,8,1,1,143350 +pos,POS-C007317,CCCCc1nnc2sc(COc3ccc(C)c(C)c3)nn12,test,8,1,1,519804 +pos,POS-C007324,CCCCn1c(=O)c(-c2nc3ccccc3[nH]2)c(O)c2ccccc21,test,8,1,1,280131 +pos,POS-C007327,CCCCn1c(C)c(C(=O)OCC)c2cc(OCc3nnco3)c(Br)cc21,test,5,1,1,257897 +pos,POS-C007337,CCCCn1nnc(NC(=O)c2cc(Cl)cc(Cl)c2OC)n1,test,5,1,1,42857 +pos,POS-C007340,CCCCn1nnc(NC(=O)c2ccc(OC)c(Cl)c2)n1,test,5,1,1,44924 +pos,POS-C007346,CCCCn1nnnc1NCc1cc(Cl)c(OC)c(OC)c1,test,8,1,1,455114 +pos,POS-C007348,CCCCn1nnnc1NCc1ccc(OC)c(OC)c1OC,test,8,1,1,113017 +pos,POS-C007357,CCCN(C)Cc1nc2nc(C)cc(N3CCCCCC3)n2n1,test,8,1,1,197315 +pos,POS-C007372,CCCN(CCC)C(=O)Cn1cnc2sc(C(=O)OC(C)C)c(C)c2c1=O,test,8,1,1,270302 +pos,POS-C007382,CCCN(CCC)CCc1cccc2c1CC(=O)N2,test,13,1,1,152384 +pos,POS-C007384,CCCN(CCC)S(=O)(=O)c1cc(-c2c(C)nn3c2NC(=O)CCC3=O)ccc1OC,test,5,1,1,324395 +pos,POS-C007392,CCCN(CCc1cccs1)[C@H]1CCc2c(O)cccc2C1,test,32,1,1,268028 +pos,POS-C007411,CCCN1C(=O)c2cc(S(=O)(=O)Nc3ccccc3OC)ccc2Oc2cccnc21,test,8,1,1,332986 +pos,POS-C007414,CCCN1CCC(CNC(=O)NC(C)C2COc3ccccc32)C1,test,8,1,1,271800 +pos,POS-C007418,CCCN1CCC(c2cccc(S(C)(=O)=O)c2)CC1,test,6,1,1,113178 +pos,POS-C007424,CCCN1CCN(C(=O)C2CCN(S(=O)(=O)c3cc(-c4noc(CC)n4)sc3C)CC2)CC1,test,8,1,1,346533 +pos,POS-C007425,CCCN1CCN(C(=O)CN2C(=O)C(C)(C)c3cc(C)ccc32)CC1,test,16,1,2,300152 +pos,POS-C007437,CCCN1CCN(c2nc(-c3cccc(C)c3)nnc2C)CC1,test,8,1,1,233504 +pos,POS-C007442,CCCN1CCc2cc(OC)c(OC)cc2CC1=O,test,8,1,1,109408 +pos,POS-C007454,CCCNC(=O)C1CCCN(C(=O)c2ncoc2C)C1,test,8,1,1,76809 +pos,POS-C007455,CCCNC(=O)C1CCCN(c2ccc(SCC(=O)NCc3ccc(C(F)(F)F)cc3)nn2)C1,test,8,1,1,357486 +pos,POS-C007474,CCCNC(=O)c1nnn(-c2ccc(OC)c(Cl)c2)c1C,test,10,1,2,454418 +pos,POS-C007479,CCCNS(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1,test,10,1,1,533833 +pos,POS-C007480,CCCNS(=O)(=O)c1cc2c(cc1C)CCN2C(=O)CC,test,8,1,1,110489 +pos,POS-C007488,CCCNc1cc(N2CCC(CCC(=O)NC3CCN(Cc4ccccc4)CC3)CC2)ncn1,test,7,1,1,552779 +pos,POS-C007492,CCCNc1cc(N2CCC(CCC(=O)Nc3ccc(OCC)cc3)CC2)ncn1,test,5,1,1,360679 +pos,POS-C007494,CCCNc1cc(N2CCCC(CCC(=O)NCCN3CCCCCC3)C2)ncn1,test,5,1,1,361271 +pos,POS-C007510,CCCOc1cc(N2CCN(S(=O)(=O)CCC)CC2)nc(C)n1,test,5,1,1,114925 +pos,POS-C007524,CCCOc1ccc(C(=O)Nc2ccc3c4c(cccc24)CC3)cc1,test,8,1,1,333132 +pos,POS-C007526,CCCOc1ccc(C(=O)OCCN(CC)CC)cc1N,test,16,1,1,154070 +pos,POS-C007539,CCCOc1ccc(CNC(=O)c2cccnc2)cc1OC,test,8,1,1,180043 +pos,POS-C007544,CCCOc1ccc(OCCSc2nc3ncnc(N)c3[nH]2)cc1,test,8,1,1,140215 +pos,POS-C007554,CCCOc1ccc2cc(S(=O)(=O)N3CCN(CCO)CC3)ccc2c1,test,8,1,1,480785 +pos,POS-C007558,CCCOc1cccc(C(=O)Nc2ccc(Cc3ccncc3)cc2)c1,test,5,1,1,334079 +pos,POS-C007562,CCCOc1ccccc1-c1nc2[nH][nH]nc-2c(=O)n1,test,5,1,1,40646 +pos,POS-C007563,CCCOc1ccccc1C(=O)N(CCC(N)=O)Cc1ccccc1,test,5,1,1,483931 +pos,POS-C007571,CCCOc1cn(-c2ccc(F)cc2)nc1C(=O)N1CCc2ccccc21,test,8,1,1,308172 +pos,POS-C007572,CCCOc1cn(-c2ccc(F)cc2)nc1C(=O)NC1CCCCC1C,test,8,1,1,296283 +pos,POS-C007573,CCCOc1cn(-c2ccc(F)cc2)nc1C(=O)NCc1ccc2c(c1)OCO2,test,8,1,1,308254 +pos,POS-C007575,CCCOc1cn(-c2ccc(F)cc2)nc1C(=O)Nc1nccs1,test,8,1,1,123708 +pos,POS-C007576,CCCOc1cn(-c2ccccc2)nc1C(=O)NC1CCN(c2nccs2)CC1,test,8,1,1,320581 +pos,POS-C007577,CCCOc1cn(-c2ccccc2)nc1C(=O)Nc1cc(C)nn1C(C)(C)C,test,8,1,1,543580 +pos,POS-C007586,CCCOc1nccnc1NC1CCN(C(=O)NCc2ccco2)CC1,test,8,1,1,234080 +pos,POS-C007588,CCCOc1nn(CCC)cc1C(=O)NCc1ccc(F)cc1,test,8,1,1,186237 +pos,POS-C007590,CCCS(=O)(=O)N(C)Cc1cccnc1Oc1ccccc1,test,8,1,1,142718 +pos,POS-C007605,CCCS(=O)(=O)N1CCN(c2cc(N(C)C)cnn2)CC1,test,12,1,2,53353 +pos,POS-C007608,CCCS(=O)(=O)N1CCN=C1SCc1ccccc1F,test,5,1,1,46742 +pos,POS-C007610,CCCS(=O)(=O)N1CCc2ccc(NC(=O)OCC)cc2C1,test,5,1,1,110720 +pos,POS-C007614,CCCS(=O)(=O)Nc1ccc(F)c(-n2cc(-c3cncnc3)c3nc(N(C)C4CCN(CC)CC4)ccc32)c1F,test,8,1,1,399550 +pos,POS-C007615,CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F,test,14,1,1,546748 +pos,POS-C007619,CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2c(C)cccn2c1C(=O)N/N=C/c1ccccc1,test,5,1,1,547669 +pos,POS-C007626,CCCSCc1nnc2sc(-c3ccc(C)nc3)nn12,test,5,1,1,43940 +pos,POS-C007630,CCCSCc1nnc2sc(Cc3ccc(C)c(C)c3)nn12,test,8,1,1,144274 +pos,POS-C007631,CCCSc1ccc2nc(NC(=O)OC)[nH]c2c1,test,12,1,1,27697 +pos,POS-C007632,CCCSc1n[nH]c(=O)nc1Nc1ccccc1OC(C)C,test,19,1,1,106387 +pos,POS-C007637,CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C[C@H](OCCO)[C@@H](O)[C@H]3O)c2n1,test,12,1,1,357452 +pos,POS-C007639,CCCSc1nc2sc(C)c(C)c2c(=O)n1-c1cccc(C)c1,test,5,1,1,218269 +pos,POS-C007643,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)NCc2ccc(C)cc2)n1,test,5,1,1,322661 +pos,POS-C007648,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2cccc(OC)c2)n1,test,5,1,1,484215 +pos,POS-C007652,CCCSc1ncc(Cl)c(C(=O)NC(Cc2ccccc2)C(=O)Nc2ccc(OC)cc2)n1,test,5,1,1,366254 +pos,POS-C007655,CCCSc1nnc(NC(=O)c2oc3c(C)c(C)ccc3c2C)s1,test,8,1,1,468629 +pos,POS-C007672,CCC[C@H](Oc1cc(C)c(-n2cc(C(F)(F)F)cn2)c(C)c1)c1ccc(C(=O)NCCC(=O)O)cc1,test,8,1,1,386154 +pos,POS-C007674,CCC[S+]([O-])c1ccc2nc(NC(=O)OC)[nH]c2c1,test,13,1,1,27783 +pos,POS-C007676,CCCc1[nH]nc(C(=O)N2CC(CN)CC2C)c1[N+](=O)[O-],test,5,1,1,52330 +pos,POS-C007681,CCCc1c(C(=O)OCC)cnc2nc(-c3ccccc3)nn12,test,13,1,1,172051 +pos,POS-C007683,CCCc1c(C)nc2ncnn2c1SCC(=O)Nc1ccccn1,test,13,1,2,518406 +pos,POS-C007685,CCCc1c(NC(=O)N[C@@H](CCC)C(N)=O)cnn1-c1cc(C)ccn1,test,8,1,1,235526 +pos,POS-C007688,CCCc1cc(-c2nc(-c3ccc(C)cc3)cs2)ccn1,test,12,1,1,211249 +pos,POS-C007690,CCCc1cc(-c2nc(CC(=O)N[C@H](C(=O)O)C(C)C)cs2)ccn1,test,8,1,1,228614 +pos,POS-C007697,CCCc1cc(=O)nc(-n2nc(C)cc2NC(=O)CCc2ccc(OC)cc2)[nH]1,test,5,1,1,320655 +pos,POS-C007698,CCCc1cc(=O)nc(-n2nc(C)cc2NC(=O)c2ccccc2Br)[nH]1,test,8,1,1,472537 +pos,POS-C007703,CCCc1cc(=O)nc(SCc2nc3ccccc3n2C)[nH]1,test,16,1,1,518010 +pos,POS-C007712,CCCc1cc(=O)oc2c(CN[C@H](CC(C)C)C(=O)O)c(O)ccc12,test,5,1,1,267989 +pos,POS-C007714,CCCc1cc(=O)oc2cc(C)cc(OCC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)c12,test,8,1,1,385268 +pos,POS-C007722,CCCc1cc(C(=O)N2CCC(n3cc(C(=O)O)cn3)CC2)n[nH]1,test,5,1,1,146744 +pos,POS-C007730,CCCc1cc(C(N)=S)ccn1,test,13,1,1,441451 +pos,POS-C007733,CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccnc(N3CCN(C)CC3)c2)cc2c1cnn2C(C)C,test,5,1,1,409330 +pos,POS-C007735,CCCc1cc(N2CCN(C(=O)C(C)Oc3ccccc3)CC2)nc2nnc(C)n12,test,8,1,1,343599 +pos,POS-C007762,CCCc1ccc(OCC(O)CN2CCCCC2)cc1,test,8,1,1,196812 +pos,POS-C007768,CCCc1cnc2c(c1SC1CCCC1)c(=O)n(C)c(=O)n2C,test,5,1,1,189872 +pos,POS-C007769,CCCc1cnc2c(c1SCC(=O)NCc1ccccc1Cl)c(=O)n(C)c(=O)n2C,test,5,1,1,315166 +pos,POS-C007778,CCCc1nc(-c2noc(CC(C)c3ccccc3OC)n2)co1,test,8,1,1,221012 +pos,POS-C007783,CCCc1nc(C(=O)NC[C@@H]2CC(=O)N(C(C)(C)C)[C@H]2c2cnn(C)c2)co1,test,8,1,1,300403 +pos,POS-C007790,CCCc1nc(C)c2c(n1)N(CCN1CCCC1)C(=O)CC2,test,5,1,1,195762 +pos,POS-C007791,CCCc1nc(C)cc(N2C[C@@H]3c4cccc(OC)c4OC[C@]3(C(=O)O)C2)n1,test,5,1,1,320097 +pos,POS-C007811,CCCc1nnc(-c2cc3ccccc3n2CC(=O)Nc2ccc3c(c2)OCCO3)o1,test,8,1,1,491927 +pos,POS-C007816,CCCc1nnc(NC(=O)c2ccccc2OC)s1,test,8,1,1,43489 +pos,POS-C007818,CCCc1nnc(NC(=O)c2oc3cc(C)c(C)cc3c2C)s1,test,5,1,1,524117 +pos,POS-C007832,CCCc1noc(-c2cccnc2N2CCCN(C(=O)c3cccs3)CC2)n1,test,8,1,1,290627 +pos,POS-C007835,CCCc1nsc(NC2CCc3ccccc3NC2=O)n1,test,5,1,1,101143 +pos,POS-C007837,CCCc1occc1C(=O)N1CCC(N2CCCNC2=O)CC1,test,16,1,1,194459 +pos,POS-C007851,CCCn1c(C(C)NC(=O)c2ccc(OC)c(OC)c2)nc2ccccc21,test,8,1,1,542873 +pos,POS-C007854,CCCn1c(CCNC(=O)c2ccccc2OC)nc2ccccc21,test,8,1,1,289615 +pos,POS-C007858,CCCn1c(CNCC2(O)CCCCC2)nc2ccccc21,test,8,1,1,531919 +pos,POS-C007873,CCCn1cc(SCC(=O)NCC2CCCO2)c2ccccc21,test,8,1,1,531429 +pos,POS-C007879,CCCn1ccc2sc(C)c(C(=O)NCCOC)c2c1=O,test,8,1,1,459583 +pos,POS-C007886,CCCn1cnc2cc(CNS(=O)(=O)c3ccc(F)cc3)ccc21,test,8,1,1,171018 +pos,POS-C007906,CCCn1nnc(NCc2cc(Cl)cc(Cl)c2OC)n1,test,8,1,1,27339 +pos,POS-C007923,CCN(C(=O)Cc1ccc(-c2ccccc2)cc1)c1ccccc1,test,8,1,1,545042 +pos,POS-C007924,CCN(C(=O)Cc1ccccc1)c1nc(-c2ccc(C)cc2)cs1,test,5,1,1,282750 +pos,POS-C007932,CCN(C(=O)Nc1c(C)nn(CC)c1C)C1CC1,test,8,1,1,52930 +pos,POS-C007933,CCN(C(=O)c1c(O)c2c(Cl)cccc2n(C)c1=O)c1ccccc1,test,8,1,1,242816 +pos,POS-C007936,CCN(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CCN(CC3CCC(NS(=O)(=O)CC)CC3)CC2)C1)C(C)C,test,4,1,1,554460 +pos,POS-C007941,CCN(C(=O)c1ccc2cccnc2c1)C1CCOC1,test,8,1,1,134481 +pos,POS-C007950,CCN(C(=O)c1cnc2scc(C)n2c1=O)c1ccccc1,test,8,1,1,124156 +pos,POS-C007951,CCN(C(=O)c1cnn(-c2ccccn2)c1N)C1CCS(=O)(=O)C1,test,5,1,1,104169 +pos,POS-C007957,CCN(C(C)=O)c1ccc(NC(=O)NC2CC2)cn1,test,8,1,1,49268 +pos,POS-C007959,CCN(C)C(=O)CS(=O)(=O)Cc1ccc(Br)cc1,test,5,1,1,450419 +pos,POS-C007967,CCN(C)c1ccccc1NC(=O)N1CC2(CCOCC2)C1c1ccccc1,test,8,1,1,358641 +pos,POS-C007976,CCN(CC(=O)N(C)C)C(=O)c1ccc(=O)n(Cc2ccccc2Cl)c1,test,5,1,1,258075 +pos,POS-C007978,CCN(CC(=O)O)C(=O)Cc1ccc2c(c1)CCC2,test,5,1,1,104571 +pos,POS-C007987,CCN(CC)C(=O)C(c1ccccc1)N1CCN(c2ccc(NC(=O)c3ccccc3-c3cccnc3)cc2F)CC1,test,5,1,1,413840 +pos,POS-C007989,CCN(CC)C(=O)C1C=C(c2ccccc2)C=CN=C1N(CC)CC,test,16,1,1,325059 +pos,POS-C008001,CCN(CC)C(=O)CN1CCN(c2nccn2CC)CC1,test,8,1,1,515346 +pos,POS-C008002,CCN(CC)C(=O)COC(=O)/C=C/C(=O)OC,test,5,1,1,18363 +pos,POS-C008007,CCN(CC)C(=O)CSc1nc2ccsc2c(=O)n1CCc1cccs1,test,8,1,1,220995 +pos,POS-C008031,CCN(CC)C(=O)c1ccc(CNC(=O)N2CC(C)(C)C2c2ccccc2)cc1,test,8,1,1,371025 +pos,POS-C008033,CCN(CC)C(=O)c1ccc(NCc2cnc3ccnn3c2)cc1,test,5,1,1,221918 +pos,POS-C008045,CCN(CC)C(=O)c1nc(N2CCCCC2)c2c(C)cc(C)nc2n1,test,6,1,1,270586 +pos,POS-C008047,CCN(CC)C(=O)c1sc(NC(=O)C2c3ccccc3Oc3ccccc32)c(C(N)=O)c1C,test,5,1,1,376734 +pos,POS-C008051,CCN(CC)C(C)CNS(=O)(=O)c1ccc2c(c1)OCO2,test,8,1,1,77913 +pos,POS-C008057,CCN(CC)CC(=O)N1N=C(c2cccs2)CC1c1ccco1,test,12,1,1,525492 +pos,POS-C008080,CCN(CC)CCCNC(=O)c1cnc2c3c(cccc13)-c1ccccc1C2=O,test,5,1,1,548950 +pos,POS-C008086,CCN(CC)CCN(C(=O)CN1C(=O)CCC1=O)c1nc2cc3c(cc2s1)OCO3,test,8,1,1,293432 +pos,POS-C008094,CCN(CC)CCNC(=O)c1cc(C#N)c(Cl)cc1OC,test,8,1,1,105182 +pos,POS-C008114,CCN(CC)CCOC(=O)C1(c2ccc(OC)c(OC)c2)CCCC1,test,16,1,2,541014 +pos,POS-C008116,CCN(CC)CCOC(=O)CC1(C)Sc2ccccc2NC1=O,test,16,1,1,192740 +pos,POS-C008117,CCN(CC)CCOC(=O)c1ccc(N)cc1Cl,test,16,1,1,49833 +pos,POS-C008123,CCN(CC)CCOc1ccc(Nc2nc(-c3ccccc3NC(=O)CCN3CCN(C)CC3)nc3ccccc23)cc1,test,5,1,1,414173 +pos,POS-C008129,CCN(CC)CCn1c(=O)c(Cc2ccc(OC)cc2)nc2ccccc21,test,8,1,1,546109 +pos,POS-C008137,CCN(CC)Cc1ccc(C(=O)NC2Cc3ccccc3C2)o1,test,8,1,1,263898 +pos,POS-C008140,CCN(CC)Cc1ccc2cc(COC(=O)Nc3ccc(C(=O)NO)cc3)ccc2c1,test,8,1,1,368115 +pos,POS-C008154,CCN(CC)S(=O)(=O)c1ccc(CNC(=O)C2(O)CCc3ccccc3C2)cc1,test,5,1,1,343126 +pos,POS-C008157,CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCC(C)CC3)c2)cc1,test,8,1,1,359689 +pos,POS-C008162,CCN(CC)S(=O)(=O)c1cccc(-c2csc(-c3ccccc3)n2)c1,test,8,1,1,252451 +pos,POS-C008165,CCN(CC)c1cc(C)nc2nc(CN3CCN(C)CC3)nn12,test,5,1,1,154738 +pos,POS-C008167,CCN(CC)c1cc(CCC(=O)NCCN(C)C2CCCCC2)ccn1,test,8,1,1,327442 +pos,POS-C008178,CCN(CC)c1ccc(/C=N/n2c(C)cc(C)c(C#N)c2=O)cc1,test,8,1,1,259708 +pos,POS-C008182,CCN(CC)c1ccc(C=NNC(=S)Nc2cccc(C)c2)cc1,test,8,1,1,265906 +pos,POS-C008188,CCN(CC)c1ccc(NC(=O)CCCc2ccccc2)c(C)c1,test,5,1,1,323984 +pos,POS-C008220,CCN(CCCC(=O)c1ccc(F)cc1)CCc1ccccc1,test,8,1,1,292126 +pos,POS-C008222,CCN(CCCNC(=O)CCc1nnc2ccc(-c3ccccc3)nn12)c1ccccc1,test,8,1,1,379118 +pos,POS-C008223,CCN(CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2c1)CCOP(=O)(O)O,test,8,1,1,387869 +pos,POS-C008240,CCN(CCO)c1ncnc2c1ncn2CC(O)CO,test,5,1,1,32246 +pos,POS-C008243,CCN(Cc1c(F)cccc1F)C(=O)C1CCCN1C(=O)C(C)C,test,5,1,1,230252 +pos,POS-C008251,CCN(Cc1cccc(S(=O)(=O)[O-])c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)O)c3)C=C2)c2ccccc2S(=O)(=O)O)cc1,test,6,1,1,499252 +pos,POS-C008254,CCN(Cc1ccccc1)C(=O)c1cn(-c2ccccc2Cl)nn1,test,8,1,1,205808 +pos,POS-C008265,CCN(c1cc(Br)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1,test,5,1,1,547915 +pos,POS-C008282,CCN1C(=O)C2(C(=C(O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CC2CCCO2)c2ccccc21,test,8,1,1,391703 +pos,POS-C008290,CCN1C(=O)CCc2cc(NC(=O)CCCc3ccccc3)ccc21,test,8,1,1,317532 +pos,POS-C008294,CCN1C(=O)CCc2cc(NS(=O)(=O)c3ccc(C4CCCCC4)cc3)ccc21,test,4,1,1,357693 +pos,POS-C008299,CCN1C(=O)COc2ccc(-c3nc(NC(=O)CCc4ccccc4)sc3C)cc21,test,5,1,1,352367 +pos,POS-C008301,CCN1C(=O)C[C@H](C(=O)O)[C@H]1c1cccnc1,test,8,1,1,449997 +pos,POS-C008314,CCN1C(=O)c2cc(S(=O)(=O)NCc3cccc(C)c3)ccc2Oc2cccnc21,test,8,1,1,332935 +pos,POS-C008315,CCN1C(=O)c2cc(S(=O)(=O)Nc3cc(F)ccc3F)ccc2Oc2cccnc21,test,5,1,1,274470 +pos,POS-C008323,CCN1C(=O)c2cccnc2Sc2cc(CNC(=O)c3ccc(NC(C)=O)cc3)ccc21,test,8,1,1,363989 +pos,POS-C008326,CCN1C(C(=O)N2CCOCC2)=C(OCc2ccccc2)c2ccccc2S1(=O)=O,test,8,1,1,490369 +pos,POS-C008334,CCN1CC2(COC)C(O)CC(OC)C34C5CC6(O)C(OC)CC(O)(C5C6OC(=O)c5ccc(OC)cc5)C(C(OC)C23)C14,test,6,1,1,413405 +pos,POS-C008351,CCN1CCCC(CNC(=O)c2ccn(C)n2)C1,test,8,1,1,52943 +pos,POS-C008363,CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC,test,16,1,1,196576 +pos,POS-C008370,CCN1CCCC1CNCc1cccc(Oc2ncccn2)c1,test,8,1,1,476175 +pos,POS-C008372,CCN1CCCC1CNS(=O)(=O)c1ccccc1-c1nc(-c2ccc(C)cc2)no1,test,5,1,1,341253 +pos,POS-C008393,CCN1CCN(C(=O)NCCc2ccc(O)cc2)CC1,test,5,1,1,112315 +pos,POS-C008396,CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c2ccccc2)C(=O)C1=O,test,13,1,1,357227 +pos,POS-C008397,CCN1CCN(C(=O)c2cc3cc(Br)ccc3oc2=O)CC1,test,5,1,1,129307 +pos,POS-C008401,CCN1CCN(C(=O)c2ccccc2I)CC1,test,8,1,1,46823 +pos,POS-C008406,CCN1CCN(C(c2ccccc2)c2sc3ncnn3c2O)CC1,test,8,1,1,184912 +pos,POS-C008410,CCN1CCN(C2CCN(C(=O)Cc3cncs3)C2)CC1,test,8,1,1,113982 +pos,POS-C008421,CCN1CCN(CCNC(=O)C2CCc3sc(C(=O)N4CCC(C)CC4)cc3C2)CC1,test,7,1,1,549941 +pos,POS-C008423,CCN1CCN(CCNC(=O)c2cccc(-c3ccc(N4CCCCCC4)nc3)c2)CC1,test,5,1,1,389445 +pos,POS-C008426,CCN1CCN(Cc2ccc(C(=O)O)cc2C(F)(F)F)CC1,test,8,1,1,102253 +pos,POS-C008430,CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(NC(=O)c4cncc(-c5cccs5)c4)c3)cc2C(F)(F)F)CC1,test,5,1,1,410412 +pos,POS-C008437,CCN1CCN(Cc2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)CC1C,test,7,1,1,265986 +pos,POS-C008438,CCN1CCN(S(=O)(=O)c2ccc(N3CCCC3=O)cc2)CC1,test,8,1,1,150953 +pos,POS-C008446,CCN1CCN(c2ccc(C(=O)O)cc2)CC1,test,8,1,1,48749 +pos,POS-C008448,CCN1CCN(c2ccc(C(=O)OC)cc2NC(=O)c2cc3ccccc3o2)CC1,test,8,1,1,354959 +pos,POS-C008466,CCN1CCc2nc(NC(=O)c3ccc(C(=O)OC)cc3)sc2C1,test,8,1,1,176246 +pos,POS-C008469,CCN1CCn2c3c(c4cc(Br)ccc42)CCCC31,test,8,1,1,136465 +pos,POS-C008473,CCN1C[C@]2(COC(=O)c3ccccc3N3C(=O)C[C@H](C)C3=O)CC[C@H](OC)[C@]34C1[C@](O)([C@@H](OC)[C@H]23)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@@H]1[C@H]2OC,test,6,1,1,417495 +pos,POS-C008474,CCN1C[C@]2(COC)CC[C@H](O)[C@@]34C5C[C@@H]6[C@@H](OC)C[C@@](O)(C5[C@H]6OC)[C@@](O)([C@@H](OC)C23)[C@@H]14,test,6,1,1,382876 +pos,POS-C008479,CCN1C[C@]2(COC)[C@H](O)C[C@H](OC)[C@]34C1[C@H]([C@H](OC)[C@H]23)[C@@]1(OC(C)=O)C[C@H](OC)[C@@]2(O)C[C@@H]4[C@@H]1[C@H]2OC(=O)c1ccc(OC)cc1,test,8,1,1,415429 +pos,POS-C008492,CCN=c1cc2oc3cc(NCC)c(C)cc3c(-c3ccccc3C(=O)OCC)c-2cc1C,test,4,1,1,552999 +pos,POS-C008496,CCNC(=O)C1(CNC(=O)NCc2cnccc2C(F)(F)F)CCC1,test,8,1,1,145049 +pos,POS-C008503,CCNC(=O)CCC(=O)N1CC(n2cc(-c3ccccc3)nn2)C1,test,8,1,1,184633 +pos,POS-C008506,CCNC(=O)CN(C)c1nc(C(F)(F)F)nc2ccccc12,test,7,1,1,63478 +pos,POS-C008513,CCNC(=O)CNC(=O)C(NCC(F)(F)F)c1ccc(F)cc1C,test,8,1,1,102395 +pos,POS-C008515,CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc21,test,29,1,1,333457 +pos,POS-C008518,CCNC(=O)N(C)C1CCCN(c2ccccc2)C1,test,8,1,1,112194 +pos,POS-C008522,CCNC(=O)N1CCC(c2nc3c(F)cccc3[nH]2)CC1,test,8,1,1,459007 +pos,POS-C008527,CCNC(=O)N1CCCC1c1nc(-c2ccccc2)c(C(C)C)o1,test,8,1,1,266760 +pos,POS-C008539,CCNC(=O)N1CCn2c(nnc2C2CCCC2)C1,test,8,1,1,52257 +pos,POS-C008540,CCNC(=O)N1C[C@@H](c2n[nH]c(C)n2)[C@H](C2CC2)C1,test,8,1,1,52265 +pos,POS-C008541,CCNC(=O)NC1(C(=O)O)CCCC1,test,8,1,1,559283 +pos,POS-C008546,CCNC(=O)N[C@H](C)c1ccc(-n2cccn2)c(F)c1,test,5,1,1,68442 +pos,POS-C008550,CCNC(=O)Nc1ccc(OCC(=O)NCc2cc(OC)cc(OC)c2)nc1,test,5,1,1,265743 +pos,POS-C008557,CCNC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2,test,6,1,1,554907 +pos,POS-C008566,CCNC(=O)c1ccc(NC(=O)Cc2ccc(S(N)(=O)=O)s2)cc1,test,5,1,1,97028 +pos,POS-C008568,CCNC(=O)c1ccc(NC(=O)c2cc3c(C(F)(F)F)cc(C)nc3o2)cc1,test,6,1,1,241251 +pos,POS-C008581,CCNC(=S)NNc1ncnc2scc(-c3ccccc3)c12,test,8,1,1,457091 +pos,POS-C008588,CCNCCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C,test,7,1,1,289106 +pos,POS-C008591,CCNCCS(=O)(=O)NCC1(c2ccccc2)SC(NC(=O)C(C)(C)C)=NN1C(=O)C(C)(C)C,test,8,1,1,361164 +pos,POS-C008617,CCNc1cc(C)nc(N2CCN(CC(=O)N3CCCC3)CC2)n1,test,8,1,1,197340 +pos,POS-C008625,CCNc1cc(N2CCC(CCC(=O)NCc3ccc(OC)cc3)CC2)ncn1,test,8,1,1,345885 +pos,POS-C008626,CCNc1cc(N2CCCC(CCC(=O)N(C)CCc3ccccn3)C2)ncn1,test,5,1,1,346204 +pos,POS-C008632,CCNc1ccnc(N2CCN(CCc3ccccc3)CC2)n1,test,8,1,1,233487 +pos,POS-C008633,CCNc1ccnc(N2CCN(Cc3ccc(F)c(F)c3)CC2)n1,test,9,1,1,182451 +pos,POS-C008639,CCNc1cncc(C(=O)O)n1,test,8,1,1,434352 +pos,POS-C008641,CCNc1nc(C(=O)N2CCN(c3nc(CC)ns3)CC2)cs1,test,8,1,1,76299 +pos,POS-C008643,CCNc1nc(C(N)=O)c(NC(=O)c2cc(-c3ccc(F)cc3)n(C)c2C)s1,test,5,1,1,252036 +pos,POS-C008647,CCNc1nc(Cl)nc(NC(C)C)n1,test,8,1,1,558673 +pos,POS-C008651,CCNc1nc(NC(C)(C)C)nc(SC)n1,test,8,1,1,5990 +pos,POS-C008652,CCNc1nc(NC(C)C)nc(N(C#N)C(C)C(=O)N(CC)CC)n1,test,8,1,1,155087 +pos,POS-C008654,CCNc1nc(NCC)n2c(SCC(=O)NC3CCCCC3)nnc2n1,test,8,1,1,465236 +pos,POS-C008656,CCNc1nc(NCC)nc(N(C#N)CCOc2ccccc2)n1,test,8,1,1,146987 +pos,POS-C008670,CCNc1ncc(S(=O)(=O)N(C)CCOC)cc1C(F)(F)F,test,7,1,1,450623 +pos,POS-C008673,CCNc1nccc(N2CCN(Cc3cnoc3C)CC2)n1,test,8,1,1,111511 +pos,POS-C008682,CCOC(=O)/C=C/C(=O)N(CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OCc1ccccc1,test,8,1,1,344755 +pos,POS-C008683,CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H](CC(=O)[C@@H](NC(=O)c1cc(C)on1)C(C)C)Cc1ccc(F)cc1,test,8,1,1,409312 +pos,POS-C008689,CCOC(=O)C(C)(C)c1csc(I)n1,test,8,1,1,502434 +pos,POS-C008702,CCOC(=O)C(CCc1ccccc1)N[C@@H](C)C(=O)N1CC2(C[C@H]1C(=O)O)SCCS2,test,8,1,1,345060 +pos,POS-C008708,CCOC(=O)C(Cc1ccccc1)Sc1nnc(N)s1,test,5,1,1,451676 +pos,POS-C008715,CCOC(=O)C1(Cc2ccccc2)CCCN(C(=O)OC(C)(C)C)C1,test,5,1,1,485074 +pos,POS-C008724,CCOC(=O)C1=C(C)NC(=S)NC1c1cn(CC)nc1C,test,8,1,1,75822 +pos,POS-C008727,CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccccc1/C=C/C(=O)OC(C)(C)C,test,10,1,1,388639 +pos,POS-C008728,CCOC(=O)C1=C(C)NC(SC)=NC1c1ccc(N(C)C)cc1,test,5,1,1,189799 +pos,POS-C008732,CCOC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccc(Cl)cc3)C2)C1c1ccc2c(c1)OCO2,test,5,1,1,384012 +pos,POS-C008763,CCOC(=O)C1CCC(NC(=O)c2cn(C3CCOCC3)nn2)CC1,test,8,1,1,196064 +pos,POS-C008766,CCOC(=O)C1CCCN(C(=O)CN2CCN(c3cccc(Cl)c3)C2=O)C1,test,8,1,1,263693 +pos,POS-C008768,CCOC(=O)C1CCCN(C(=O)OCc2ccccc2)C1,test,5,1,1,147438 +pos,POS-C008777,CCOC(=O)C1CCCN(S(=O)(=O)c2cc(-c3nc(C)c(C)s3)sc2C)C1,test,8,1,1,231365 +pos,POS-C008785,CCOC(=O)C1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)CC1,test,5,1,1,136593 +pos,POS-C008798,CCOC(=O)C1CCN(C(=O)c2nn(-c3ccc(C)cc3)c(=O)cc2OC)CC1,test,5,1,1,320237 +pos,POS-C008800,CCOC(=O)C1CCN(C(=S)Nc2cc(OC)c(Cl)cc2OC)CC1,test,5,1,1,189382 +pos,POS-C008803,CCOC(=O)C1CCN(Cc2ccccc2)CC1=O,test,5,1,1,104733 +pos,POS-C008806,CCOC(=O)C1CCN(S(=O)(=O)c2cc(-c3nc(C(C)(C)C)cs3)cs2)CC1,test,5,1,1,268584 +pos,POS-C008832,CCOC(=O)CC1=CC(=O)N(CC(=O)NCc2ccc(OC)cc2)c2cc(C)c(C)cc2N1,test,5,1,1,550696 +pos,POS-C008837,CCOC(=O)CCC(=O)N1CCC(Oc2ccc(C(F)(F)F)cn2)CC1,test,5,1,1,525402 +pos,POS-C008840,CCOC(=O)CCC(=O)N1CCC(c2nnc(-c3ccccc3OC)s2)CC1,test,8,1,1,295169 +pos,POS-C008844,CCOC(=O)CCC(=O)N1CCCC(Oc2nc(C)cc(C)n2)C1,test,8,1,1,194711 +pos,POS-C008851,CCOC(=O)CCC(=O)NCCn1nc(C)c(-c2ccsc2)c1C,test,8,1,1,190450 +pos,POS-C008859,CCOC(=O)CCCSc1nc2sc3c(c2c(=O)[nH]1)CCC3,test,8,1,1,99485 +pos,POS-C008869,CCOC(=O)CN(C)C(=O)c1nnn(Cc2ccccc2F)c1-c1ccncc1,test,8,1,1,281926 +pos,POS-C008881,CCOC(=O)CNC(=O)N1CCN(Cc2nc3ccc(Cl)cc3o2)CC1,test,5,1,1,182261 +pos,POS-C008885,CCOC(=O)CNC(=O)c1ccnc(OC2CCSC2)c1,test,5,1,1,71844 +pos,POS-C008887,CCOC(=O)CN[C@H]1CCO[C@@H]1c1ccc(F)c(F)c1,test,8,1,1,68184 +pos,POS-C008888,CCOC(=O)CNc1ncncc1-c1nc(-c2ccccc2F)no1,test,5,1,1,515916 +pos,POS-C008898,CCOC(=O)CSc1c(C)cnc2c1c(=O)n(C)c(=O)n2C,test,8,1,1,69437 +pos,POS-C008905,CCOC(=O)Cc1cc(-c2ccccc2O)nc2ccc3ccccc3c12,test,5,1,1,348786 +pos,POS-C008927,CCOC(=O)N1CCC(CN(Cc2ccc(Cl)cc2)Cc2ccc([N+](=O)[O-])s2)C1,test,8,1,1,291679 +pos,POS-C008932,CCOC(=O)N1CCC(NC(=O)c2cc3n(n2)CCCO3)CC1,test,8,1,1,111249 +pos,POS-C008935,CCOC(=O)N1CCC(NC(=O)c2nnn(-c3ccccc3)n2)CC1,test,8,1,1,144415 +pos,POS-C008944,CCOC(=O)N1CCCN(S(=O)(=O)c2cn(C)c(C)n2)CC1,test,8,1,1,53201 +pos,POS-C008950,CCOC(=O)N1CCN(C(=O)CCc2ccnc(N3CCOCC3)c2)CC1,test,8,1,1,271469 +pos,POS-C008955,CCOC(=O)N1CCN(C(=O)Cc2csc(Nc3cccc(Cl)c3)n2)CC1,test,8,1,1,220261 +pos,POS-C008969,CCOC(=O)N1CCN(CC(O)COCc2ccccc2)CC1,test,9,1,1,195665 +pos,POS-C008975,CCOC(=O)N1CCN(c2nnnn2-c2ccccc2)CC1,test,13,1,1,72621 +pos,POS-C009009,CCOC(=O)[C@@]12CCCC=C1N(Cc1ccc(-c3ccccc3)cc1)C(=O)[C@H]2CC(=O)NC,test,8,1,1,496939 +pos,POS-C009028,CCOC(=O)[C@]1(c2ccccc2)N=C(c2ccc(OC)cc2)N(Cc2ccccc2)[C@@H]1c1ccc(NCc2ccccc2)cc1,test,4,1,1,418770 +pos,POS-C009034,CCOC(=O)c1[nH]c2ccc(Br)cc2c1NC(C)=O,test,5,1,1,39168 +pos,POS-C009054,CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N1CCC(C(=O)NCc2ccccc2)CC1,test,8,1,1,344525 +pos,POS-C009057,CCOC(=O)c1c(C)n(C)c2ccc(O)cc12,test,5,1,1,44528 +pos,POS-C009064,CCOC(=O)c1c(C)oc2c(CN3CCCCC3)cc(OC)c(O)c12,test,8,1,1,268010 +pos,POS-C009076,CCOC(=O)c1c(NC(=O)C#Cc2ccccc2)sc(C)c1C,test,5,1,1,208201 +pos,POS-C009078,CCOC(=O)c1c(NC(=O)C2CC2)sc(C(=O)N(C)C)c1C,test,8,1,1,106082 +pos,POS-C009095,CCOC(=O)c1c(NC(=O)NC2CCCCC2)sc(C)c1C,test,5,1,1,464471 +pos,POS-C009106,CCOC(=O)c1c(NC(=O)c2nc3nc(C)cc(C(F)F)n3n2)sc2c1CCC(CC)C2,test,8,1,1,315212 +pos,POS-C009117,CCOC(=O)c1c(S(=O)(=O)N2CCCC2)nn(C)c1C,test,8,1,1,32156 +pos,POS-C009137,CCOC(=O)c1cc(C(=O)NCc2cccc(F)c2)nn1C,test,8,1,1,92925 +pos,POS-C009156,CCOC(=O)c1cc2ccccc2oc1=O,test,5,1,1,448974 +pos,POS-C009157,CCOC(=O)c1cc2n(n1)C(C(F)(F)C(F)(F)F)CC(C)N2,test,15,1,2,26554 +pos,POS-C009188,CCOC(=O)c1ccc(NC(=S)N2CCN(Cc3ccccc3)CC2)cc1,test,5,1,1,319953 +pos,POS-C009191,CCOC(=O)c1ccc(NC2CCCCC2)c(N)c1,test,5,1,1,110145 +pos,POS-C009196,CCOC(=O)c1ccc(Oc2cc(C)nc(SC)n2)cc1,test,8,1,1,93509 +pos,POS-C009202,CCOC(=O)c1cccc(NC(=O)CCOc2ccccc2)c1,test,5,1,1,215699 +pos,POS-C009207,CCOC(=O)c1cccc(NC(=O)c2cnc(-c3ccccc3)nc2-c2ccncc2)c1,test,8,1,1,373786 +pos,POS-C009208,CCOC(=O)c1cccc(NC(=O)c2nnn(-c3ccccc3OC)c2-c2ccccn2)c1,test,5,1,1,363279 +pos,POS-C009209,CCOC(=O)c1cccc(NS(=O)(=O)c2cc(-c3cc(C)[nH]n3)ccc2C)c1,test,8,1,1,482913 +pos,POS-C009214,CCOC(=O)c1cccc(S(=O)(=O)N2CCCC(NS(C)(=O)=O)C2)c1,test,5,1,1,110850 +pos,POS-C009217,CCOC(=O)c1ccccc1NC(=O)CCC1CCCCC1,test,5,1,1,476990 +pos,POS-C009224,CCOC(=O)c1ccccc1NC(=O)Cn1cnc(C)cc1=O,test,8,1,1,131282 +pos,POS-C009239,CCOC(=O)c1cn(Cc2ccccc2)nc1-c1ccccc1,test,8,1,1,246055 +pos,POS-C009242,CCOC(=O)c1cn2cc(Br)nc(NC(C)CC)c2n1,test,13,1,1,507922 +pos,POS-C009244,CCOC(=O)c1cn2cccc(OCc3ccc(Cl)cc3)c2n1,test,8,1,1,161215 +pos,POS-C009245,CCOC(=O)c1cn[nH]c1S(=O)(=O)NCCN(C)CC,test,8,1,1,19148 +pos,POS-C009252,CCOC(=O)c1cnc(SC)nc1Nc1cc(C)nn1C,test,8,1,1,47536 +pos,POS-C009255,CCOC(=O)c1cnc(SC)nc1SCc1ccc(C#N)cc1,test,5,1,1,124267 +pos,POS-C009260,CCOC(=O)c1cnc(SCCN2CCCCC2)nc1N,test,16,1,1,78126 +pos,POS-C009263,CCOC(=O)c1cnc2c(C)cc(C)cc2c1NCCc1ccccc1,test,9,1,1,337484 +pos,POS-C009270,CCOC(=O)c1cnc2ccc(-c3cncc(NS(=O)(=O)c4ccccc4)c3)cn12,test,8,1,1,541343 +pos,POS-C009272,CCOC(=O)c1cnc2ccc(Cl)cc2c1NCc1cccnc1,test,8,1,1,203260 +pos,POS-C009273,CCOC(=O)c1cnc2ccc(OC(F)(F)F)cc2c1Nc1ccccc1C(=O)O,test,8,1,1,274517 +pos,POS-C009276,CCOC(=O)c1cnc2ccc(OCC)cc2c1Sc1nc(C)cc(C)c1C#N,test,8,1,1,332799 +pos,POS-C009286,CCOC(=O)c1cnn(-c2cccc(Br)c2)c1N,test,8,1,1,23347 +pos,POS-C009308,CCOC(=O)c1nc(N(Cc2ccccc2)C(C)C)c2ccccc2n1,test,8,1,1,487491 +pos,POS-C009315,CCOC(=O)c1nc(NCCCN2CCN(c3cc(C)ccc3C)CC2)c2ccccc2n1,test,8,1,1,388574 +pos,POS-C009325,CCOC(=O)c1nc2ccccc2nc1NC1CCC(C)CC1,test,5,1,1,227616 +pos,POS-C009327,CCOC(=O)c1nccc(N2CCCC(c3ccncc3)C2)n1,test,8,1,1,180892 +pos,POS-C009329,CCOC(=O)c1ncn2c1[C@@H]1CCCN1C(=O)c1cc(OC)ccc1-2,test,5,1,1,213913 +pos,POS-C009345,CCOC(=O)c1nn(-c2ccccc2)c(=O)cc1OCC(=O)Nc1ccc(C(C)C)cc1,test,5,1,1,366541 +pos,POS-C009349,CCOC(=O)c1nn(-c2ccccc2Cl)c(=O)cc1OCc1ccc(C)cc1,test,8,1,1,306351 +pos,POS-C009362,CCOC(=O)c1sc(-c2ccc(C)cc2)cc1NC(=S)N1CCCN(C)CC1,test,16,1,2,322898 +pos,POS-C009365,CCOC(=O)c1sc(C)c(C(N)=O)c1NC1=NCCCCC1,test,8,1,1,108747 +pos,POS-C009366,CCOC(=O)c1sc(C)c2c(=O)n(C3CCCCC3)nnc12,test,10,1,2,459258 +pos,POS-C009371,CCOC(=O)c1sc(N2C(=O)C(=O)C(=C(O)c3ccc(C)c(F)c3)C2c2cccnc2)nc1C,test,10,1,2,362246 +pos,POS-C009372,CCOC(=O)c1sc(N2CCN(c3ccccc3)CC2)nc1N,test,8,1,1,143479 +pos,POS-C009376,CCOC(=O)c1sc(NC(=O)CCc2ccccc2)nc1C,test,8,1,1,135012 +pos,POS-C009384,CCOC(=O)c1sc(NCCOCc2ccccc2)nc1C,test,16,1,2,142531 +pos,POS-C009385,CCOC(=O)c1sc2nc(-c3ccncc3)[nH]c(=O)c2c1C,test,5,1,1,512525 +pos,POS-C009388,CCOC(=O)c1sc2nc(CN3CCN(C)CC3)[nH]c(=O)c2c1C,test,8,1,1,149525 +pos,POS-C009398,CCOC(=O)c1sc2ncnc(N3CCCC(C)C3)c2c1C,test,8,1,1,520175 +pos,POS-C009408,CCOC(CN1CCN(CC(C)C(=O)c2ccccc2)CC1)c1ccccc1,test,16,1,1,371275 +pos,POS-C009409,CCOC(OCC)P(=O)(O)CCCNCc1ccc(Cl)c(Cl)c1,test,5,1,1,515133 +pos,POS-C009426,CCOCC(=O)N1CCC(Oc2ccc(Cl)c(Cl)c2)C1,test,8,1,1,68031 +pos,POS-C009434,CCOCC(=O)NCC1CCN(C(=O)Nc2ccccc2OC)CC1,test,8,1,1,236188 +pos,POS-C009438,CCOCC1(COCC)CCC(c2[nH]ncc2CN(C)CCNC)CC1,test,8,1,1,302347 +pos,POS-C009454,CCOCCCn1c(SCC(=O)NCc2ccc(C)cc2)nc2c(sc3ccccc32)c1=O,test,5,1,1,378176 +pos,POS-C009462,CCOCCOc1cccc(NC(=O)C2CCCCC2C(=O)O)c1,test,8,1,1,531611 +pos,POS-C009467,CCOCCSc1nnc(C)c2cnn(-c3ccc(C)c(C)c3)c12,test,8,1,1,226116 +pos,POS-C009484,CCOCc1nnc(NC(=O)CSc2ccccc2)s1,test,5,1,1,451735 +pos,POS-C009488,CCOP(=O)(C(=O)c1c(C)cc(C)cc1C)c1ccccc1,test,10,1,1,223182 +pos,POS-C009490,CCOP(=O)(Cc1ccc(C(=O)Nc2ccc(Br)cc2C#N)cc1)OCC,test,15,1,1,251204 +pos,POS-C009517,CCOc1c2c(c(CSc3nc4ccccc4c(=O)n3CC)c(OCC)c1OCC)C(=O)OC2,test,8,1,1,378825 +pos,POS-C009519,CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CC(=O)O)c(F)c1)C2,test,5,1,1,363662 +pos,POS-C009521,CCOc1cc(-c2ccc(O)cc2)cc(=O)c2c(C)oc(C)c12,test,10,1,1,247699 +pos,POS-C009526,CCOc1cc(/C=N/Nc2ccccc2C(=O)O)ccc1OC(C)C,test,5,1,1,259284 +pos,POS-C009538,CCOc1cc(C(=O)NC2CC2)cc(Cl)c1O,test,5,1,1,26339 +pos,POS-C009546,CCOc1cc(C(=O)Nc2cccc(N3CCCC3=O)c2)cc(OCC)c1OCC,test,8,1,1,357742 +pos,POS-C009568,CCOc1cc(CN2CC3(CC(N4CCC(C(=O)O)CC4)=NO3)C2)cc(OCC)c1-c1ccc(F)cc1,test,8,1,1,399720 +pos,POS-C009569,CCOc1cc(CNC(=O)C(C)n2nc(C3CC3)ccc2=O)ccn1,test,8,1,1,225953 +pos,POS-C009571,CCOc1cc(CNC(=O)c2cn(-c3ccc(C)c(C)c3)nn2)ccc1OC,test,5,1,1,318424 +pos,POS-C009576,CCOc1cc(CNCC2CCNCC2)ccc1Oc1nnnn1-c1ccccc1,test,8,1,1,343633 +pos,POS-C009581,CCOc1cc(CNc2ncn[nH]2)cc(Br)c1OCC,test,8,1,1,507948 +pos,POS-C009599,CCOc1cc(NC(=O)c2ccccc2)c(OCC)cc1NC(=O)CC1CCS(=O)(=O)C1,test,8,1,1,357792 +pos,POS-C009610,CCOc1cc(S(=O)(=O)NC2CCCC2)c(OCC)cc1C,test,8,1,1,521340 +pos,POS-C009611,CCOc1cc(S(=O)(=O)NCC2CCCO2)c(OCC)cc1C,test,9,1,1,154013 +pos,POS-C009621,CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C,test,9,1,1,497983 +pos,POS-C009626,CCOc1ccc(-c2c(C)sc3nc(=O)cc(C)n23)cc1,test,14,1,1,126913 +pos,POS-C009627,CCOc1ccc(-c2cc(=O)n(CC(=O)NCC3CCCO3)cn2)cc1,test,5,1,1,262473 +pos,POS-C009637,CCOc1ccc(-c2ccc(=O)n(CCNC(=O)NC3CCCCC3)n2)cc1,test,8,1,1,324310 +pos,POS-C009643,CCOc1ccc(-c2ccc(OCCNS(=O)(=O)c3ccccc3Cl)nn2)cc1,test,8,1,1,281463 +pos,POS-C009647,CCOc1ccc(-c2cccc(NC(=O)c3cccs3)c2)nn1,test,8,1,1,162336 +pos,POS-C009651,CCOc1ccc(-c2csc(NC(=O)CS(=O)(=O)c3ccc(Cl)cc3)n2)cc1,test,8,1,1,242969 +pos,POS-C009654,CCOc1ccc(-c2nc(-c3ccc(NS(=O)(=O)c4cccs4)cc3)no2)cc1,test,4,1,1,276806 +pos,POS-C009656,CCOc1ccc(-c2nc(Cn3cnc4c(oc5ccccc54)c3=O)c(C)o2)cc1OC,test,5,1,1,363122 +pos,POS-C009666,CCOc1ccc(-c2noc(Cn3nc(-c4cccc(OC)c4)ccc3=O)n2)cc1,test,5,1,1,331984 +pos,POS-C009669,CCOc1ccc(-c2oncc2-c2ccc(OC)cc2)c(O)c1,test,5,1,1,208331 +pos,POS-C009674,CCOc1ccc(-n2ccc(=O)c(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)n2)cc1,test,8,1,1,364979 +pos,POS-C009709,CCOc1ccc(C(=O)NC2CCC(Oc3ncc(F)cn3)CC2)cn1,test,4,1,1,220688 +pos,POS-C009714,CCOc1ccc(C(=O)NCC(c2ccc(OC)cc2)c2c[nH]c3ccccc23)cc1,test,5,1,1,385135 +pos,POS-C009715,CCOc1ccc(C(=O)NCC(c2ccccc2)c2c[nH]c3ccccc23)cc1,test,8,1,1,375487 +pos,POS-C009731,CCOc1ccc(C(=O)Nc2cccc3ccc(C)nc23)cc1,test,5,1,1,246016 +pos,POS-C009732,CCOc1ccc(C(=O)Nc2ccccc2N2CCCC2)cc1,test,7,1,1,258938 +pos,POS-C009735,CCOc1ccc(C(=O)c2ccccc2C(=O)O)cc1OCC,test,5,1,1,473394 +pos,POS-C009736,CCOc1ccc(C(C)(C)C)cc1S(=O)(=O)NCc1ccco1,test,5,1,1,526343 +pos,POS-C009738,CCOc1ccc(C(C)(C)C)cc1S(=O)(=O)n1ccc(C)n1,test,16,1,2,148431 +pos,POS-C009745,CCOc1ccc(C(CNC(=O)c2cccc(OC)c2)c2c[nH]c3ccccc23)cc1OC,test,5,1,1,392330 +pos,POS-C009758,CCOc1ccc(C2C(C(=O)OC)=C(C)NC3=C2C(=O)CC(c2ccc(OC)cc2)C3)cc1,test,5,1,1,393051 +pos,POS-C009760,CCOc1ccc(C2CCCN2C(=O)Cn2ccc(C(=O)O)n2)cc1,test,5,1,1,221600 +pos,POS-C009766,CCOc1ccc(CC(=O)N2CCC(c3nncn3C)CC2)cc1,test,8,1,1,476618 +pos,POS-C009774,CCOc1ccc(CC(=O)NCC(c2ccco2)N(C)C)cc1,test,8,1,1,230865 +pos,POS-C009781,CCOc1ccc(CC(=O)NCc2ccc3c(c2)cc(C)n3C)cc1,test,8,1,1,317593 +pos,POS-C009791,CCOc1ccc(CC(=O)Nc2nccs2)cc1OCC,test,8,1,1,99342 +pos,POS-C009794,CCOc1ccc(CCNC(=O)c2cc(S(=O)(=O)N3CCCC3)c(C)n2C)cc1OCC,test,8,1,1,360624 +pos,POS-C009798,CCOc1ccc(CN2CCN(C(=O)c3cccn3C)CC2)cn1,test,5,1,1,476608 +pos,POS-C009808,CCOc1ccc(CNC(=O)c2cc3c(s2)CCCC3)cc1,test,13,1,2,222588 +pos,POS-C009813,CCOc1ccc(CNCCCn2ccnc2)cc1Br,test,8,1,1,105052 +pos,POS-C009814,CCOc1ccc(CNCCN2CCOCC2)cc1Br,test,8,1,1,111985 +pos,POS-C009820,CCOc1ccc(CNc2ccc(CNc3ncn[nH]3)cc2)cc1,test,10,1,1,221986 +pos,POS-C009824,CCOc1ccc(Cc2cc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1,test,10,1,1,545556 +pos,POS-C009843,CCOc1ccc(N2CC(NC(=O)NC3CCCCC3C)CC2=O)cc1,test,8,1,1,300214 +pos,POS-C009845,CCOc1ccc(N2CC(c3nc4ccc(C)cc4[nH]3)CC2=O)cc1,test,16,1,2,284894 +pos,POS-C009846,CCOc1ccc(N2CCN(C(=O)NC3CCCC3)CC2)nn1,test,8,1,1,153739 +pos,POS-C009848,CCOc1ccc(N=Cc2c(OC)ccc3ccccc23)cc1,test,5,1,1,482189 +pos,POS-C009849,CCOc1ccc(NC(=NC(C)=O)Nc2nc(C)cc(C)n2)cc1,test,8,1,1,184739 +pos,POS-C009861,CCOc1ccc(NC(=O)CC(C)O)cc1,test,10,1,1,30952 +pos,POS-C009863,CCOc1ccc(NC(=O)CC2C(=O)NC3CCCCC3N2C(=O)Nc2cccc(Cl)c2)cc1,test,5,1,1,379384 +pos,POS-C009865,CCOc1ccc(NC(=O)CCSc2nnc(C)s2)cc1,test,5,1,1,68920 +pos,POS-C009869,CCOc1ccc(NC(=O)CSc2ccc(S(=O)(=O)c3ccccc3)nn2)cc1,test,5,1,1,280434 +pos,POS-C009870,CCOc1ccc(NC(=O)CSc2nc(=O)c3c([nH]2)CCC3)cc1,test,5,1,1,176144 +pos,POS-C009877,CCOc1ccc(NC(=O)Cn2c(N3CCOCC3)nc3cc(C)n(C)c3c2=O)cc1,test,8,1,1,342567 +pos,POS-C009884,CCOc1ccc(NC(=O)N2CCCC(c3nnc(C)o3)C2)cc1,test,8,1,1,188456 +pos,POS-C009924,CCOc1ccc(Oc2ccc(NC(=O)C(C)CN)cc2)cc1,test,10,1,1,224365 +pos,POS-C009932,CCOc1ccc(S(=O)(=O)N2CC(Cn3ccnc3)C2)cc1F,test,8,1,1,98864 +pos,POS-C009939,CCOc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1C,test,5,1,1,222781 +pos,POS-C009942,CCOc1ccc(S(=O)(=O)NCC(=O)O)cn1,test,5,1,1,441390 +pos,POS-C009947,CCOc1ccc(S(=O)(=O)Nc2cccc(N3CCCS3(=O)=O)c2)cc1,test,5,1,1,180594 +pos,POS-C009957,CCOc1ccc([C@@H]2C[C@H]2NC(=O)N2CC(=O)N(C)C(C)C2)cc1,test,5,1,1,233276 +pos,POS-C009965,CCOc1ccc2c(c1)c(=O)c(C(=O)c1ccc(CC)cc1)cn2CC(=O)Nc1ccccc1OC,test,8,1,1,553383 +pos,POS-C009968,CCOc1ccc2cc(-c3nn(CC4CCN(C)CC4)c4ncnc(N)c34)ccc2n1,test,8,1,1,357253 +pos,POS-C009970,CCOc1ccc2cc(S(=O)(=O)N3CCCCCC3)ccc2c1,test,8,1,1,229802 +pos,POS-C009976,CCOc1ccc2ccccc2c1C(=O)N1C[C@H](O)C[C@H](O)C1,test,5,1,1,222837 +pos,POS-C009978,CCOc1ccc2ccccc2c1C(=O)NC1CCCCCC1,test,8,1,1,295872 +pos,POS-C009981,CCOc1ccc2ccccc2c1C(=O)NCC1CCN(C(C)C)CC1,test,8,1,1,345015 +pos,POS-C009992,CCOc1ccc2ccccc2c1CNCCCN(CC)CC,test,8,1,1,300783 +pos,POS-C010002,CCOc1ccc2nc(NC(=O)c3ccccc3C)sc2c1,test,10,1,2,164485 +pos,POS-C010009,CCOc1ccc2nc(S(N)(=O)=O)sc2c1,test,5,1,1,439574 +pos,POS-C010012,CCOc1ccc2nc(Sc3ncccc3C(=O)O)sc2c1,test,8,1,1,84112 +pos,POS-C010013,CCOc1ccc2nc3cc(N)ccc3c(N)c2c1,test,29,1,1,90369 +pos,POS-C010020,CCOc1cccc(/C=N/NC(=O)COc2ccc3ccccc3c2)c1,test,5,1,1,308616 +pos,POS-C010025,CCOc1cccc(CN2CCc3nc(N4CCN(c5ccccc5)CC4)ncc3C2)c1,test,5,1,1,387965 +pos,POS-C010026,CCOc1cccc(CNC(=O)CCc2nnc3c4cc(-c5ccccc5)nn4ccn23)c1,test,5,1,1,376099 +pos,POS-C010038,CCOc1cccc(NC(=O)NC2(C)CCC(F)(F)CC2)n1,test,8,1,1,107827 +pos,POS-C010044,CCOc1cccc(S(=O)(=O)NC(=O)C(C)n2ccc(C(F)(F)F)n2)c1,test,5,1,1,513297 +pos,POS-C010045,CCOc1cccc2[nH]cc(CC(=O)NCC3(c4ccccn4)CCC3)c12,test,8,1,1,339345 +pos,POS-C010051,CCOc1cccc2sc(N3CCN(c4nc(C(F)F)cc(=O)[nH]4)CC3)nc12,test,5,1,1,212854 +pos,POS-C010054,CCOc1ccccc1-c1cc(=O)c2ccc(NC(=O)c3ccncc3)cc2o1,test,8,1,1,348221 +pos,POS-C010075,CCOc1ccccc1C(=O)N1CCC(n2c(=O)[nH]c3ncccc3c2=O)CC1,test,8,1,1,313956 +pos,POS-C010080,CCOc1ccccc1C(=O)N1CCCC1C(=O)Nc1cccc(C(=O)NC)c1,test,8,1,1,339674 +pos,POS-C010083,CCOc1ccccc1C(=O)N1CCN(C)c2nc(OC)ccc21,test,8,1,1,221022 +pos,POS-C010090,CCOc1ccccc1C(=O)N1c2ccccc2CC1C(N)=O,test,5,1,1,210406 +pos,POS-C010100,CCOc1ccccc1C(=O)NCCN1CCc2sccc2C1,test,8,1,1,475140 +pos,POS-C010105,CCOc1ccccc1C(=O)NCc1coc(-c2ccc(OC(F)F)c(OC(C)C)c2)n1,test,13,1,1,353219 +pos,POS-C010114,CCOc1ccccc1C(=O)Nc1cccc(NC(=O)c2ccccc2)c1,test,8,1,1,331587 +pos,POS-C010126,CCOc1ccccc1CNC(=O)Cn1c(CC)nc2onc(C)c2c1=O,test,5,1,1,260438 +pos,POS-C010128,CCOc1ccccc1CNC(=O)NC1CCC(C(=O)NC)CC1,test,8,1,1,236030 +pos,POS-C010133,CCOc1ccccc1N1C(=O)C2C3C=CC(C4CC34)C2C1=O,test,5,1,1,250695 +pos,POS-C010134,CCOc1ccccc1N1CCN(C(=O)Cc2cc3ccccc3c(=O)[nH]2)CC1,test,8,1,1,354803 +pos,POS-C010148,CCOc1ccccc1NC(=O)Cn1nc(C2CC2)ccc1=O,test,5,1,1,175838 +pos,POS-C010149,CCOc1ccccc1NC(=O)N(CCOC)Cc1ccsc1,test,13,1,2,186948 +pos,POS-C010156,CCOc1ccccc1NC(=O)N1CCN(Cc2nnnn2-c2ccc(F)c(F)c2)CC1,test,5,1,1,315230 +pos,POS-C010161,CCOc1ccccc1NC(=O)NCc1cc(C)nc(N(C)C)n1,test,5,1,1,191283 +pos,POS-C010174,CCOc1ccccc1OCC(=O)N/N=C(\C)c1cccs1,test,8,1,1,134981 +pos,POS-C010180,CCOc1ccccc1S(=O)(=O)N1C2CCC1CC(SC)C2,test,8,1,1,520895 +pos,POS-C010186,CCOc1ccccc1S(=O)(=O)Nc1cccc(-c2cnc3n2CCC3)c1,test,7,1,1,285023 +pos,POS-C010193,CCOc1ccnc(N[C@@H]2CCN(c3nc(C(=O)N(C)C)nc(C)c3C)C2)n1,test,8,1,1,270755 +pos,POS-C010201,CCOc1cn(-c2ccc(F)cc2C)nc1C(=O)Nc1ccc(Oc2ccnc3cc(OC)c(OC)cc23)c(F)c1,test,4,1,1,405271 +pos,POS-C010202,CCOc1cn(-c2ccccc2)nc1C(=O)N1CCN(c2ncccn2)CC1,test,8,1,1,288119 +pos,POS-C010208,CCOc1cnc(-c2noc(C3CCN(S(=O)(=O)NC)CC3)n2)cn1,test,8,1,1,76233 +pos,POS-C010209,CCOc1coc(C(=O)NCCCc2ccccc2)cc1=O,test,8,1,1,468910 +pos,POS-C010225,CCOc1nc2cccc(C(=O)OC)c2n1Cc1ccc(-c2ccccc2C#N)cc1,test,13,1,1,374111 +pos,POS-C010234,CCOc1ncccc1-c1noc(C(NC(C)=O)C2CCCC2)n1,test,8,1,1,188517 +pos,POS-C010238,CCOc1ncccc1C(=O)N1CCC(Oc2nccnc2C#N)C1,test,8,1,1,169131 +pos,POS-C010240,CCOc1ncccc1C(=O)N1CCN(Cc2ccccc2)CC1,test,8,1,1,480469 +pos,POS-C010243,CCOc1ncccc1C(=O)Nc1sc(C)c(C)c1C(=O)OC,test,5,1,1,135209 +pos,POS-C010250,CCOc1ncccc1CN(C)C(=O)c1ccc(OC)nc1OC,test,8,1,1,183954 +pos,POS-C010251,CCOc1ncccc1CN(C)C(=O)c1ccc2c(c1)OCO2,test,8,1,1,171694 +pos,POS-C010266,CCOc1ncccc1S(=O)(=O)NC(=O)c1ccc(-n2cnnc2)cc1,test,5,1,1,461959 +pos,POS-C010271,CCOc1nccnc1N1CCC(NC(=O)c2ccc(C#N)cc2)C1,test,8,1,1,215082 +pos,POS-C010274,CCOc1nccnc1NC1CCN(C(=O)c2ccnn2CC)CC1,test,8,1,1,193646 +pos,POS-C010298,CCS(=O)(=O)N1CCC(NC(=O)NCc2ccc(F)cc2C(F)(F)F)CC1,test,8,1,1,463555 +pos,POS-C010307,CCS(=O)(=O)N1CCN(C(=O)N2CCOCC2)CC1,test,8,1,1,19245 +pos,POS-C010321,CCS(=O)(=O)NCC1CCN(Cc2ccccc2SC)CC1,test,8,1,1,154062 +pos,POS-C010341,CCS(=O)(=O)c1ccc(Oc2cc(O[C@@H](C)CO)cc(C(=O)Nc3ccn(C)n3)c2)cn1,test,8,1,1,318750 +pos,POS-C010345,CCS(=O)(=O)c1ccccc1C(=O)Nc1ccccc1-c1nc2ccccc2[nH]1,test,8,1,1,330566 +pos,POS-C010359,CCSCc1cccc(NC(=O)c2cc(C(C)C)n(C)n2)c1,test,8,1,1,190686 +pos,POS-C010361,CCSc1ccc(-c2nn(-c3ccccc3)cc2C=O)cc1,test,5,1,1,527903 +pos,POS-C010364,CCSc1ccc2c(c1)N(CCCN1CCN(C)CC1)c1ccccc1S2,test,16,1,1,344554 +pos,POS-C010365,CCSc1cccc(C(=O)Nc2ccc3nc(C)sc3c2)c1,test,13,1,2,164893 +pos,POS-C010370,CCSc1cccnc1C(=O)N1CCC(C)(C#N)CC1,test,8,1,1,103530 +pos,POS-C010374,CCSc1nc(N2CCOCC2)c2c(c1C#N)CC(C)(C)SC2,test,10,1,2,190802 +pos,POS-C010375,CCSc1nc(NCC(C)C)c2cnn(CCNC(=O)c3cccs3)c2n1,test,8,1,1,232501 +pos,POS-C010378,CCSc1nc2ncc(-c3ccnc(N4CCN(C)CC4)n3)c(C)n2n1,test,5,1,1,189251 +pos,POS-C010381,CCSc1ncc(Cl)c(C(=O)NC(CC(C)C)C(=O)Nc2ccc(Br)cc2)n1,test,5,1,1,257879 +pos,POS-C010392,CCSc1nnc(NC(=O)C2CCN(S(=O)(=O)c3cn(CC)cn3)CC2)s1,test,8,1,1,514893 +pos,POS-C010396,CC[C@@H](C(=O)[C@@H](C)[C@@H](O)[C@H](C)CCc1ccc(C)c(O)c1C(=O)O)[C@H]1O[C@](CC)([C@H]2CC[C@](O)(CC)[C@H](C)O2)C[C@@H]1C,test,21,1,1,414606 +pos,POS-C010402,CC[C@@H](C)[C@@H](CO)NC(=O)CCc1c(C)nc2cc(=O)[nH]n2c1C,test,5,1,1,195983 +pos,POS-C010410,CC[C@@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]([C@H](C)CC)OC(=O)[C@H](C(C)(C)O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C1=O,test,8,1,1,428029 +pos,POS-C010416,CC[C@@H](C)[C@H](NC(=O)Cc1ccc2c(c1)CCC(C)(C)O2)C(=O)O,test,5,1,1,270978 +pos,POS-C010424,CC[C@@H](C)[C@H](NC(=O)[C@H](C)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O,test,5,1,1,525602 +pos,POS-C010427,CC[C@@H](C)[C@H](NC(=O)c1ccc2ccn(C)c2c1)C(=O)O,test,5,1,1,142482 +pos,POS-C010446,CC[C@@H]1CN2CC[C@]3(C(=O)Nc4ccccc43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC,test,7,1,1,490834 +pos,POS-C010463,CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(O)ccc3nc2-1,test,16,1,1,352528 +pos,POS-C010473,CC[C@H](C(=O)N1CCCC[C@H]1C(=O)O)c1cc(OC)c(OC)c(OC)c1,test,8,1,1,271015 +pos,POS-C010486,CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccccc2)NC1=O,test,4,1,1,419744 +pos,POS-C010489,CC[C@H](C)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)[C@@H](C)CC,test,5,1,1,197813 +pos,POS-C010494,CC[C@H](C)[C@H](NC(=O)C(C)N1CCC(Cc2ccccc2)CC1)C(=O)O,test,8,1,1,326625 +pos,POS-C010498,CC[C@H](C)[C@H](NC(=O)[C@@H](N)CC(C)C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(N)=O,test,8,1,1,423589 +pos,POS-C010508,CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)O,test,4,1,1,420115 +pos,POS-C010513,CC[C@H](C)[C@H](NC(C)=O)C(=O)N1CCC(c2noc(-c3ccccc3OC)n2)CC1,test,8,1,1,345246 +pos,POS-C010529,CC[C@H](Nc1cc(C)nc2c(-c3ccc(OC)cc3C)c(C)nn12)c1nc(C)no1,test,5,1,1,341332 +pos,POS-C010530,CC[C@H](Nc1ncnc2nc[nH]c12)c1nc2cccc(F)c2c(=O)n1-c1ccccc1,test,16,1,1,329295 +pos,POS-C010531,CC[C@H](Nc1ncnc2nc[nH]c12)c1oc2ccccc2c(=O)c1-c1cccc(F)c1,test,7,1,1,348159 +pos,POS-C010550,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN2CCCCC2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCC1,test,5,1,1,420468 +pos,POS-C010552,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,test,24,1,1,423060 +pos,POS-C010553,CC[C@H]1OC(=O)C[C@@H](OC(C)=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,test,8,1,1,425732 +pos,POS-C010555,CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](C)C[C@@H](C)C(=O)/C=C/[C@]1(C)O,test,8,1,1,401414 +pos,POS-C010556,CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cnc(-c4cccnc4)c3)C(=O)O[C@]12C,test,5,1,1,421848 +pos,POS-C010561,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O,test,13,1,1,499408 +pos,POS-C010573,CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1,test,4,1,1,422882 +pos,POS-C010575,CC[C@]12C=CCN3CC[C@@]4(c5ccc(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)OC)[C@@H]1OC(C)=O)[C@@H]32,test,5,1,1,381122 +pos,POS-C010589,CCc1[nH]nc(NC(=O)c2cc(C(C)C)oc2C)c1C,test,8,1,1,108322 +pos,POS-C010599,CCc1c(C#N)c(S[C@@H](C(N)=O)c2ccccc2)nc(N(C)C)c1C#N,test,5,1,1,479315 +pos,POS-C010611,CCc1c(C(=O)NN2C(=O)C3C4CCC(O4)C3C2=O)csc1C,test,5,1,1,135160 +pos,POS-C010624,CCc1c(C(=O)Nc2cccnc2Cl)nnn1-c1ccccc1,test,10,1,2,120158 +pos,POS-C010639,CCc1c(C(=O)OC)ncc2[nH]c3cc(OC)c(OC)cc3c12,test,8,1,1,171639 +pos,POS-C010640,CCc1c(C(=O)n2nc(C)cc2C)nnn1-c1ccc(OC(F)F)cc1,test,8,1,1,166455 +pos,POS-C010642,CCc1c(C)[nH]c(SCCOc2ccc(OC(C)C)cc2)nc1=O,test,5,1,1,231023 +pos,POS-C010644,CCc1c(C)[nH]c2c1C(=O)C(CN1CCOCC1)CC2,test,16,1,1,521006 +pos,POS-C010645,CCc1c(C)c(C#N)c2nc3ccccc3n2c1NCC1CCCO1,test,6,1,1,539526 +pos,POS-C010648,CCc1c(C)nc(C)nc1N1CCN(c2nc(C)cc(C)n2)CC1,test,8,1,1,235492 +pos,POS-C010649,CCc1c(C)nc(C2CC2)nc1N1CCN(c2c(C)c(C)nc3ncnn23)CC1,test,8,1,1,324679 +pos,POS-C010652,CCc1c(C)nc2ccccc2c1C(=O)O,test,6,1,1,40742 +pos,POS-C010657,CCc1c(C)ncnc1N1CCN(c2ncc(C#N)cc2Cl)CC1,test,8,1,1,174253 +pos,POS-C010659,CCc1c(C)sc(NC(=O)C2C(C)(C)C2(C)C)c1C(=O)OC,test,5,1,1,471339 +pos,POS-C010669,CCc1c(O)cc(O)c(C(=O)c2ccc(OCCN3CCOCC3)c(OC)c2)c1CC(=O)N(CCOC)CCOC,test,7,1,1,406962 +pos,POS-C010670,CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC,test,5,1,1,331722 +pos,POS-C010690,CCc1cc(=O)n2nc(N(C)CC3CCN(c4ccncc4)CC3)sc2n1,test,6,1,1,266081 +pos,POS-C010692,CCc1cc(=O)nc(N2CCN(c3ccccc3Cl)CC2)[nH]1,test,8,1,1,136951 +pos,POS-C010722,CCc1cc(C(=O)O)cc(=O)[nH]1,test,8,1,1,438997 +pos,POS-C010736,CCc1cc(CNC(=O)NC2CCN(C3CCCC3)CC2)[nH]n1,test,5,1,1,197520 +pos,POS-C010739,CCc1cc(N2CC3CN(c4ncnc(C)c4C)CC3C2)ncn1,test,6,1,1,232221 +pos,POS-C010742,CCc1cc(N2CCC(NCc3ccc4nc[nH]c4c3)CC2)ncn1,test,5,1,1,265932 +pos,POS-C010749,CCc1cc(N2CCCC(CCC(=O)O)C2)ncn1,test,12,1,1,76679 +pos,POS-C010750,CCc1cc(N2CCCC(Nc3cc(COC)nc(C(C)(C)C)n3)C2)ncn1,test,8,1,1,544084 +pos,POS-C010760,CCc1cc(N2CCN(c3ccnc(C)n3)CC2)nc(SC)n1,test,8,1,1,520771 +pos,POS-C010762,CCc1cc(N2CCN(c3nccc(N4CCCC4)n3)CC2)ncn1,test,8,1,1,234146 +pos,POS-C010764,CCc1cc(N2CCOC(C(=O)N3CCOCC3)C2)ncn1,test,6,1,1,111153 +pos,POS-C010781,CCc1cc(Nc2nccc(-c3c(-c4ccc(OC)c(C(=O)Nc5c(F)cccc5F)c4)nc4ccccn34)n2)c(OC)cc1N1CCC(N2CCN(S(C)(=O)=O)CC2)CC1,test,4,1,1,422130 +pos,POS-C010782,CCc1cc(O)c(F)cc1-c1ccc2c(-c3nc4c([nH]3)CN(C3CCN(C)CC3)CC4)n[nH]c2c1,test,5,1,1,394319 +pos,POS-C010788,CCc1cc2c(=O)c(-c3nc4ccccc4s3)coc2c(CN2CCCCC2)c1O,test,15,1,1,365380 +pos,POS-C010794,CCc1cc2c(N3CCC(C(=O)NC(C)(C)C)C3)ncnc2s1,test,8,1,1,193446 +pos,POS-C010797,CCc1cc2c(N3CCN(c4ccccn4)CC3)ncnc2s1,test,8,1,1,177743 +pos,POS-C010805,CCc1cc2c(cc(C(=O)NCc3cccs3)n2C)s1,test,8,1,1,457453 +pos,POS-C010807,CCc1cc2c(cc1-c1cnn(CC(=O)N(C)C)c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O,test,5,1,1,398258 +pos,POS-C010808,CCc1cc2c(cc1CC)CC(NC[C@H](O)c1ccc(O)c3[nH]c(=O)ccc13)C2,test,32,1,1,368651 +pos,POS-C010818,CCc1ccc(-c2ccc(SCc3ccccn3)nn2)cc1,test,8,1,1,207858 +pos,POS-C010821,CCc1ccc(-c2csc(Nc3ccc(S(=O)(=O)Nc4cc(OC)nc(OC)n4)cc3)n2)cc1,test,5,1,1,547042 +pos,POS-C010824,CCc1ccc(-c2nc3ccccn3c2CNCc2ccc(OC)cc2)cc1,test,8,1,1,548927 +pos,POS-C010829,CCc1ccc(-n2cc(C(=O)O)nn2)cc1,test,8,1,1,11742 +pos,POS-C010830,CCc1ccc(-n2cc(C(=O)OC)c3ccccc3c2=O)cc1,test,7,1,1,244246 +pos,POS-C010837,CCc1ccc(/C=N/NC(=O)c2cccc(N(C)C)c2)s1,test,8,1,1,139749 +pos,POS-C010851,CCc1ccc(C(=O)NCCNC(=O)c2cccs2)cc1,test,5,1,1,134832 +pos,POS-C010858,CCc1ccc(C(=O)Nc2cc(-c3ccn[nH]3)sc2C)cc1,test,9,1,1,168533 +pos,POS-C010864,CCc1ccc(C(C)NC(=O)c2ccnc3c(NC(C)=O)cccc23)cc1,test,5,1,1,335994 +pos,POS-C010888,CCc1ccc(Cc2ccc3c(c2)[C@]2(OC3)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,test,10,1,1,490700 +pos,POS-C010892,CCc1ccc(N2C(=O)CC(Cn3nc(C)cc3C)C2=O)cc1,test,9,1,1,530649 +pos,POS-C010895,CCc1ccc(NC(=O)C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C(=O)O)cc1,test,8,1,1,495636 +pos,POS-C010897,CCc1ccc(NC(=O)COc2ccccc2-c2ccccc2)cc1,test,8,1,1,333148 +pos,POS-C010907,CCc1ccc(NC(=O)Nc2ccccc2)cc1,test,21,1,1,93227 +pos,POS-C010909,CCc1ccc(NC(=O)c2c(C)oc3ncn(C4CCCCC4)c(=O)c23)cc1,test,8,1,1,339491 +pos,POS-C010925,CCc1ccc(OCC(=O)Nc2ccc(-c3nc4ccccc4o3)c(O)c2)cc1,test,5,1,1,349247 +pos,POS-C010930,CCc1ccc(OCCCNS(=O)(=O)c2ccc(C3CNC(=O)C3)cc2)cc1,test,5,1,1,488151 +pos,POS-C010934,CCc1ccc(S(=O)(=O)N2CC(Oc3cc(C)oc(=O)c3)C2)cc1,test,5,1,1,178172 +pos,POS-C010942,CCc1ccc(S(=O)(=O)NCc2nccc(N3CCCC3)n2)cc1,test,7,1,1,188329 +pos,POS-C010958,CCc1ccc2occ(C(=O)N3CCCCC3C(=O)NC)c2c1,test,5,1,1,224360 +pos,POS-C010965,CCc1cccc(C)c1NC(=O)CC(NCc1ccccc1)C(=O)O,test,8,1,1,483892 +pos,POS-C010975,CCc1cccc(C)c1NC(=S)NC(=O)c1cc2ccccc2o1,test,8,1,1,246156 +pos,POS-C010982,CCc1cccc(CC(=O)NC[C@H]2CNC[C@@H]2c2cncn2C)c1,test,8,1,1,268801 +pos,POS-C010995,CCc1cccc(NC(=O)N2CCc3nc4cc(-c5ccccc5)[nH]n4c(=O)c3C2)c1,test,5,1,1,364866 +pos,POS-C011002,CCc1cccc2c(CC(=O)O)c[nH]c12,test,5,1,1,449601 +pos,POS-C011004,CCc1cccc2c1N(C)Cc1cc3c(cc1-2)OCO3,test,8,1,1,169403 +pos,POS-C011009,CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3,test,5,1,1,185461 +pos,POS-C011011,CCc1cccc2sc(N3CCOC(C(=O)NC4CC4)C3)nc12,test,8,1,1,525544 +pos,POS-C011012,CCc1cccc2sc(NC(=O)c3ccc(Cl)s3)nc12,test,8,1,1,56276 +pos,POS-C011013,CCc1cccc2sc(NCCCN3CCCC3=O)nc12,test,13,1,2,146103 +pos,POS-C011017,CCc1ccccc1-n1nnnc1SCC(=O)NCCc1c[nH]c2cc(OC)ccc12,test,13,1,1,338451 +pos,POS-C011020,CCc1ccccc1CC(=O)NC1CCOC2(C1)CC(C(=O)O)C2,test,5,1,1,267969 +pos,POS-C011040,CCc1ccccc1NC(=O)c1c(NC(=O)CN2CCOCC2)sc2c1CCC(C(C)(C)C)C2,test,6,1,1,396152 +pos,POS-C011045,CCc1ccccc1NC(=O)c1ncc(-c2ccc(OC)cc2)o1,test,5,1,1,246365 +pos,POS-C011062,CCc1cccnc1NC(=O)C1CCCN1C(=O)CC(C)(C)C,test,8,1,1,235799 +pos,POS-C011064,CCc1cccnc1NC(=O)c1cc(C(C)C)n(C)n1,test,8,1,1,514437 +pos,POS-C011065,CCc1ccn2ccnc2c1N1CCCN([C@@H](CC(N)=O)C2CCN(C(=O)[C@H]3C[C@@H]4CC[C@H]3O4)CC2)CC1,test,8,1,1,404254 +pos,POS-C011073,CCc1cn2c(n1)CC(C(=O)O)CC2,test,6,1,1,503001 +pos,POS-C011074,CCc1cnc(C2=NC(C)(C(C)C)C(=O)N2)c(C(=O)O)c1,test,8,1,1,103217 +pos,POS-C011082,CCc1cnc(N2CCC(N3CC(=O)N(C4CC4)C3=O)CC2)nc1,test,10,1,1,191257 +pos,POS-C011084,CCc1cnc(N2CCC(c3nc(COc4ccc(-n5cnnn5)cc4)cs3)CC2)nc1,test,8,1,1,338620 +pos,POS-C011088,CCc1cnc(N2CCN(CC(C)(O)C(F)(F)F)CC2)s1,test,7,1,1,50924 +pos,POS-C011091,CCc1cnc(N2CCN(c3ccc(N(C)C)nn3)CC2)nc1,test,8,1,1,151811 +pos,POS-C011099,CCc1cnc(OC2CCN(C(=O)Nc3ccccc3F)CC2)nc1,test,5,1,1,220667 +pos,POS-C011101,CCc1cnc(OC2CCN(C(=O)c3cncc(F)c3)CC2)nc1,test,5,1,1,174949 +pos,POS-C011104,CCc1cnc(OC2CCN(Cc3ncnn3C)CC2)nc1,test,13,1,1,111349 +pos,POS-C011107,CCc1cnc(OC2CCN(c3ncc(F)cn3)CC2)nc1,test,5,1,1,458729 +pos,POS-C011116,CCc1cncnc1N1CCN(Cc2nc3ccc(C(F)(F)F)cc3[nH]2)CC1,test,5,1,1,479627 +pos,POS-C011120,CCc1csc(-c2ccc(N3CCN(C(=O)c4ccc(C#N)cc4F)CC3)nc2)n1,test,8,1,1,331296 +pos,POS-C011122,CCc1csc(-n2cc(C(=O)N3CCC4OCCN(C)C4C3)cn2)n1,test,8,1,1,470521 +pos,POS-C011129,CCc1n[nH]c(=O)c(CNC(=O)N2CCCN(C(C)=O)CC2)c1CC,test,5,1,1,196703 +pos,POS-C011138,CCc1nc(-c2cccc(-c3noc(CNS(=O)(=O)c4ccccc4)n3)c2)cs1,test,8,1,1,278372 +pos,POS-C011143,CCc1nc(-c2csc(S(=O)(=O)N3CCCC(C(=O)Nc4ccc(F)c(Cl)c4)C3)c2)no1,test,5,1,1,538214 +pos,POS-C011145,CCc1nc(-n2cccc2)sc1C(=O)NCc1ccccc1Cl,test,8,1,1,163469 +pos,POS-C011152,CCc1nc(C(=O)O)c(C)o1,test,5,1,1,434632 +pos,POS-C011160,CCc1nc(C(C)NC(=O)c2ccc3c(c2)CCN3C(C)=O)n[nH]1,test,8,1,1,184609 +pos,POS-C011167,CCc1nc(C)cc(N2CCC3(NC(=O)CN4CCCCCC4=O)CCCC23)n1,test,5,1,1,346514 +pos,POS-C011169,CCc1nc(C)cn1S(=O)(=O)c1ccc(Cl)c2ccccc12,test,8,1,1,461729 +pos,POS-C011172,CCc1nc(C2CCCCN2c2ncnc3sc(C)c(C)c23)no1,test,8,1,1,184877 +pos,POS-C011177,CCc1nc(CC(=O)NC(CO)c2ccccc2)cs1,test,5,1,1,99099 +pos,POS-C011180,CCc1nc(CN2CCN(C(=O)c3c(C)nn(C)c3C)CC2)cs1,test,6,1,1,526616 +pos,POS-C011192,CCc1nc(N2CCC(C(N)=O)CC2)c2oc3ccccc3c2n1,test,11,1,1,218586 +pos,POS-C011195,CCc1nc(NC(=O)NCC2CCCO2)sc1C,test,8,1,1,32041 +pos,POS-C011199,CCc1nc(OCC(=O)N(CC)c2ccccc2)c2ccccc2n1,test,8,1,1,284994 +pos,POS-C011209,CCc1nc2c(NC(=O)c3ccc(Cl)s3)cccn2n1,test,8,1,1,36628 +pos,POS-C011218,CCc1nc2cc(-c3noc(Cc4c[nH]c5ccccc45)n3)ccc2o1,test,8,1,1,275720 +pos,POS-C011223,CCc1nc2ccc(C(=O)N3CCC4(CC3)OC(=O)c3ccccc34)cc2s1,test,8,1,1,331621 +pos,POS-C011226,CCc1nc2ccc(Cl)cn2c1C(=O)N1CCCC(c2ccn[nH]2)C1,test,8,1,1,216244 +pos,POS-C011229,CCc1nc2ccc(Cl)cn2c1C(=O)O,test,8,1,1,8851 +pos,POS-C011243,CCc1nc2sc(C(c3ccco3)N3CCCC(C)C3)c(O)n2n1,test,8,1,1,188266 +pos,POS-C011246,CCc1nc2sc(C)nn2c1S(=O)(=O)N1CCOCC1,test,8,1,1,17636 +pos,POS-C011253,CCc1nccn1Cc1cn(Cc2cn3cc(Cl)ccc3n2)nn1,test,8,1,1,125888 +pos,POS-C011262,CCc1ncnc(N(C)CC2CCN(c3ncnc4nc[nH]c34)CC2)c1F,test,8,1,1,475825 +pos,POS-C011268,CCc1ncnc(N2CC3CN(Cc4sc(C)nc4C)CC3C2)c1F,test,8,1,1,230498 +pos,POS-C011271,CCc1ncnc(N2CCC(COc3ccc(F)cn3)C2)c1F,test,8,1,1,133784 +pos,POS-C011273,CCc1ncnc(N2CCC(NS(=O)(=O)C3CC3)CC2)c1F,test,8,1,1,76613 +pos,POS-C011283,CCc1ncnc(N2CCN(C(=O)C3CCCO3)CC2)c1F,test,8,1,1,108077 +pos,POS-C011288,CCc1ncnc(N2CC[C@H]3CN(C(=O)c4ccnn4C)C[C@H]3C2)c1F,test,6,1,1,227262 +pos,POS-C011290,CCc1ncnc(NCCn2cnc(C3CC3)cc2=O)c1F,test,16,1,2,458697 +pos,POS-C011292,CCc1ncnc(NCc2cn(-c3cccs3)nn2)c1F,test,8,1,1,40217 +pos,POS-C011299,CCc1ncnc(OC2CCN(C(=O)c3ccccc3C(=O)c3ccccc3)C2)c1F,test,8,1,1,363570 +pos,POS-C011302,CCc1ncncc1C(=O)NC1CCCCNC1=O,test,5,1,1,49243 +pos,POS-C011319,CCc1nn(C)cc1C(=O)O,test,9,1,1,557849 +pos,POS-C011324,CCc1nn(C)cc1NC(=O)N1CCNC(=O)C1,test,5,1,1,18066 +pos,POS-C011328,CCc1nn(C)cc1NC(=O)c1ccc2c(c1)CCN2C(C)=O,test,7,1,1,180884 +pos,POS-C011336,CCc1nn2c(=O)cc(CSc3nnc(-c4ccc5c(c4)OCO5)o3)nc2s1,test,5,1,1,158196 +pos,POS-C011337,CCc1nn2c(C)cc(C)nc2c1Cc1ccc(-c2nnc(C3CCNCC3)o2)cc1,test,5,1,1,549369 +pos,POS-C011349,CCc1nnc(-c2cccc(OCC(=O)Nc3ccccc3C)c2)o1,test,8,1,1,533726 +pos,POS-C011374,CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3nn(CC)cc3Cl)cc2)s1,test,5,1,1,129962 +pos,POS-C011396,CCc1nnc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cn12,test,5,1,1,59082 +pos,POS-C011401,CCc1noc(-c2cccnc2N2CCCN(Cc3ccc(Br)cc3)CC2)n1,test,8,1,1,316737 +pos,POS-C011404,CCc1noc(C)c1C(=O)Nc1nc(-c2cccc(Cl)c2)c(C)s1,test,5,1,1,163429 +pos,POS-C011418,CCc1nocc1CN(C)C(C)c1nnc(-c2cccc(C)c2)o1,test,5,1,1,225327 +pos,POS-C011419,CCc1nocc1CNc1ccc2c(c1)CCCC(=O)N2,test,5,1,1,137780 +pos,POS-C011424,CCc1nsc(N2C[C@@H](OC)C[C@@H]2c2nnc(C)o2)n1,test,5,1,1,30649 +pos,POS-C011430,CCc1ocnc1C(=O)N1CC(C)Cc2ccccc21,test,8,1,1,134462 +pos,POS-C011437,CCc1onc(C)c1NC(=O)NCC1(N2CCOCC2)CCCCC1,test,8,1,1,237843 +pos,POS-C011442,CCc1sc(C(=O)NC(C)c2ncn[nH]2)cc1C,test,5,1,1,29843 +pos,POS-C011445,CCn1/c(=N\N=c2\ccc3ccccc3n2CC)ccc2ccccc21,test,13,1,1,334421 +pos,POS-C011452,CCn1c(=O)[nH]c2cc(C(=O)N(C)C3CCN(C4CCN(C)CC4)C3)ccc2c1=O,test,8,1,1,546473 +pos,POS-C011454,CCn1c(=O)[nH]c2cc(C(=O)Nc3cnn(Cc4cccnc4)c3)ccc2c1=O,test,7,1,1,278586 +pos,POS-C011459,CCn1c(=O)c(-c2ccc(Cl)cc2Cl)cc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc21,test,5,1,1,374766 +pos,POS-C011463,CCn1c(=O)c(C(=O)N2CCN(C)CC2)nc2ccccc21,test,8,1,1,519490 +pos,POS-C011464,CCn1c(=O)c(C)nc2cc(C(=O)O)ccc21,test,5,1,1,24448 +pos,POS-C011469,CCn1c(=O)c2c(nc(/C=C/c3ccc(OC)c(OC)c3)n2C)n(CC)c1=O,test,16,1,1,293377 +pos,POS-C011471,CCn1c(=O)c2ccccc2n(CC(=O)NC(C)c2cc(F)ccc2OC)c1=O,test,5,1,1,312789 +pos,POS-C011477,CCn1c(C(=O)N(C)c2ccc(Br)cc2)cc2c(=O)oc3ccccc3c21,test,5,1,1,303857 +pos,POS-C011480,CCn1c(C(=O)NCCC2=CCCCC2)cc2sc(Cl)cc21,test,5,1,1,525248 +pos,POS-C011488,CCn1c(C)c(C)n2c3c(=O)n(C)c(=O)n(C)c3nc12,test,8,1,1,47436 +pos,POS-C011490,CCn1c(C)cc(C)c(C(=O)O)c1=O,test,8,1,1,3877 +pos,POS-C011491,CCn1c(C)cc2[nH]nc(NC(=O)c3ccnn3C3CCC3)c2c1=O,test,5,1,1,181613 +pos,POS-C011494,CCn1c(C)nnc1SCc1nc(-c2ccccc2)oc1C,test,8,1,1,518161 +pos,POS-C011498,CCn1c(C2CCN(C(=O)c3sc(-n4cccc4)nc3C)CC2)nn(CCOC)c1=O,test,8,1,1,543762 +pos,POS-C011499,CCn1c(C2CCN(S(=O)(=O)c3cccc(C)c3)C2)nc2cccnc21,test,6,1,1,260222 +pos,POS-C011513,CCn1c(CN2CCOCC2)nnc1SCc1ccc(Cl)cc1,test,5,1,1,144896 +pos,POS-C011517,CCn1c(CNc2cccc(Cl)c2)nnc1SCC(=O)NC(=O)NC,test,5,1,1,102153 +pos,POS-C011519,CCn1c(COc2ccc(C(C)C)cc2)nnc1SCC(=O)NC1CCCCC1C,test,8,1,1,360807 +pos,POS-C011525,CCn1c(N)c(C(=O)NC)c(=O)c2ccc(C#C[C@@](C)(O)COC)nc21,test,5,1,1,226049 +pos,POS-C011531,CCn1c(NC(=O)COc2ccc(F)cc2F)nc2ccccc21,test,8,1,1,161623 +pos,POS-C011532,CCn1c(NC(=O)c2cnccn2)nc2ccccc21,test,8,1,1,59722 +pos,POS-C011535,CCn1c(SC(C)C(=O)NC(c2ccccc2)c2ccccc2)nnc1-c1ccc(N)cc1,test,8,1,1,386047 +pos,POS-C011550,CCn1c(SCC(N)=O)nnc1C(NC(=O)c1cccc(C)c1)C(C)C,test,8,1,1,233960 +pos,POS-C011557,CCn1c([C@@H]2C[C@H](OC)CN2C(=O)c2ccc3nccn3c2)n[nH]c1=O,test,8,1,1,469647 +pos,POS-C011559,CCn1c2ccccc2c2cc(-n3nncc3-c3ccccc3)ccc21,test,5,1,1,544619 +pos,POS-C011560,CCn1c2ccccc2c2cc(/C=N/NC(=O)C(NC(=O)Cc3cccs3)C(C)C)ccc21,test,8,1,1,495867 +pos,POS-C011561,CCn1c2ccccc2c2cc(CNCC3CCNCC3)ccc21,test,5,1,1,322790 +pos,POS-C011563,CCn1c2ccccc2c2cc(CNCCN3CCOCC3)ccc21,test,8,1,1,488492 +pos,POS-C011567,CCn1c2ccccc2c2cc(NC(=O)CCCC(=O)O)ccc21,test,5,1,1,252767 +pos,POS-C011584,CCn1cc(-c2ccccc2)c(C(=O)O)c1C,test,8,1,1,64756 +pos,POS-C011585,CCn1cc(-c2ccccc2)cc1C(=O)NCCN1CCCC1,test,8,1,1,266706 +pos,POS-C011590,CCn1cc(-c2noc(CNC(=O)Cc3ccccc3Cl)n2)cn1,test,5,1,1,125867 +pos,POS-C011599,CCn1cc(Br)c(C(=O)Nc2ccc3c(c2)CCC3)n1,test,8,1,1,91808 +pos,POS-C011606,CCn1cc(C(=O)NC(C)C(=O)NC(C)CCc2ccco2)c(=O)c2cc3c(cc21)OCO3,test,5,1,1,368178 +pos,POS-C011609,CCn1cc(C(=O)NCc2ccccn2)c(=O)c2cc(OC)ccc21,test,8,1,1,533705 +pos,POS-C011611,CCn1cc(C(=O)Nc2cc(-c3ncco3)ccc2C)cn1,test,8,1,1,127903 +pos,POS-C011615,CCn1cc(C(=O)Nc2ccc(Br)c(C)c2)cn1,test,8,1,1,40883 +pos,POS-C011616,CCn1cc(C(=O)Nc2ccccc2C(=O)c2ccccc2)c(C)n1,test,8,1,1,280102 +pos,POS-C011625,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21,test,16,1,1,517642 +pos,POS-C011630,CCn1cc(C(=O)O)c(=O)c2cnc(N3CCCC3)nc21,test,5,1,1,67260 +pos,POS-C011634,CCn1cc(C(=O)O)c(C2CC2)n1,test,8,1,1,441067 +pos,POS-C011640,CCn1cc(C2CCN(C(=O)NCCC3=CCCCCC3)CC2)cn1,test,8,1,1,485199 +pos,POS-C011646,CCn1cc(CN(C)C(=O)c2ccc(-c3ccccc3)cc2)cn1,test,5,1,1,539011 +pos,POS-C011648,CCn1cc(CN(C)S(=O)(=O)c2ccc3ccccc3c2)c(C)n1,test,8,1,1,220889 +pos,POS-C011650,CCn1cc(CN2C[C@H](OC)C[C@H]2c2nnc3n2CCC3)cn1,test,8,1,1,521221 +pos,POS-C011651,CCn1cc(CNC(=O)CCCC2CCCCC2)c(=O)[nH]c1=O,test,8,1,1,196487 +pos,POS-C011653,CCn1cc(CNc2ncnc3c2CCC3)c(=O)[nH]c1=O,test,8,1,1,69725 +pos,POS-C011655,CCn1cc(Cl)c(C(=O)N2CCc3nc4cc[nH]n4c(=O)c3C2)n1,test,5,1,1,89626 +pos,POS-C011656,CCn1cc(Cl)c(C(=O)NCc2cc3ccccc3[nH]2)n1,test,5,1,1,89452 +pos,POS-C011657,CCn1cc(Cl)c(C(=O)NCc2cccnc2Oc2ccccc2)n1,test,5,1,1,205883 +pos,POS-C011660,CCn1cc(Cl)cc1C(=O)NCC(N)c1ccccc1,test,8,1,1,98198 +pos,POS-C011664,CCn1cc(NC(=O)N2CCCCC2CCO)c2ccccc21,test,13,1,1,232977 +pos,POS-C011672,CCn1cc(NC(=O)Nc2nc(C)cs2)c2ccccc21,test,8,1,1,457877 +pos,POS-C011673,CCn1cc(NC(=O)c2ccc(Cl)cc2)c(C(N)=O)n1,test,5,1,1,39628 +pos,POS-C011676,CCn1cc(S(=O)(=O)N(C)c2cccc(C)n2)cn1,test,8,1,1,29750 +pos,POS-C011680,CCn1cc(S(=O)(=O)N2CCC(COc3ccc4nc(C)cn4n3)CC2)nc1C,test,8,1,1,536247 +pos,POS-C011684,CCn1cc(S(=O)(=O)N2CCCc3c(C(N)=O)cccc32)cn1,test,5,1,1,100881 +pos,POS-C011693,CCn1cc2nc(SCc3cc(F)cc(F)c3)n(Cc3ccccc3F)c(=O)c2n1,test,5,1,1,304111 +pos,POS-C011696,CCn1ccc(C(=O)Nc2ccc(OCc3nnc(-c4ccc(Cl)cc4)o3)cc2)n1,test,8,1,1,541298 +pos,POS-C011706,CCn1ccc2sc(C)c(C(=O)N3CCN(C(C)C)CC3)c2c1=O,test,8,1,1,233090 +pos,POS-C011712,CCn1cccc1-c1noc(CNC(=O)CCc2cccc(C)c2)n1,test,5,1,1,260141 +pos,POS-C011715,CCn1cccc1-c1noc(CNC(=O)c2ccc(N(C)C)cc2)n1,test,5,1,1,475049 +pos,POS-C011718,CCn1ccnc(-n2nnc3ccccc32)c1=Nc1ccccc1,test,10,1,1,528113 +pos,POS-C011721,CCn1ccnc(Nc2ccc(OCc3ccccc3)cc2)c1=O,test,8,1,1,249088 +pos,POS-C011736,CCn1cnc(S(=O)(=O)N2CCC(C(=O)NCc3ccc4c(c3)OCO4)CC2)c1,test,8,1,1,265799 +pos,POS-C011739,CCn1cnc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(-c4ccno4)c3)CC2)c1,test,8,1,1,290821 +pos,POS-C011746,CCn1cnc2c(N3CCN(Cc4c(C)noc4C)CC3)ncnc21,test,8,1,1,191620 +pos,POS-C011747,CCn1cnc2c(N3CCN(c4ccnc(C)n4)CC3)ncnc21,test,8,1,1,144489 +pos,POS-C011752,CCn1cnc2c(NC3CCC(O)CC3)ncnc21,test,8,1,1,452638 +pos,POS-C011757,CCn1cnc2c(Nc3ccc(N(C(C)=O)C4CC4)cc3)ncnc21,test,8,1,1,474378 +pos,POS-C011767,CCn1cnc2ccc(-c3noc(Cc4ccc(Cl)cc4)n3)cc21,test,7,1,1,201504 +pos,POS-C011775,CCn1cnnc1C1CCCCN1S(=O)(=O)c1ccccc1F,test,8,1,1,102521 +pos,POS-C011776,CCn1cnnc1C1CCCN(C(=O)c2cnc(N(C)C)cn2)C1,test,8,1,1,151819 +pos,POS-C011777,CCn1cnnc1C1CCN(C(=O)CCn2nc(C)cc2C)CC1,test,8,1,1,196146 +pos,POS-C011793,CCn1nc(C(=O)Nc2nc(-c3cccnc3)cs2)cc1C,test,5,1,1,513186 +pos,POS-C011803,CCn1nc(C)c(C(=O)N(C)Cc2ccoc2)c1C,test,8,1,1,73443 +pos,POS-C011818,CCn1nc(C)c(NC(=O)NC2CCCN(c3ccccc3F)C2)c1C,test,8,1,1,268209 +pos,POS-C011819,CCn1nc(C)c(NC(=O)c2c(Cl)cccc2Cl)c1C,test,8,1,1,454034 +pos,POS-C011832,CCn1nc(C)cc1C(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1,test,8,1,1,535251 +pos,POS-C011835,CCn1nc(C)cc1C(=O)Nc1cccc(C(=O)Nc2ccccn2)c1,test,8,1,1,250213 +pos,POS-C011848,CCn1nc(C2CC2)cc1Nc1nc(C(=O)O)nc2[nH]c3cc(-c4c(C)noc4C)c(OC)cc3c12,test,5,1,1,376922 +pos,POS-C011849,CCn1nc(C2CCN(C(=O)CCO)CC2)nc1-c1cnc(N)c(-c2nnc(C(C)(C)C)o2)n1,test,5,1,1,491208 +pos,POS-C011858,CCn1ncc(/C=N/NC(=O)Cc2ccc(OC)cc2)c1C,test,8,1,1,519597 +pos,POS-C011868,CCn1ncc(CN(C)S(=O)(=O)c2cc(Cl)ccc2Cl)c1C,test,16,1,2,67992 +pos,POS-C011873,CCn1ncc2c(NC3CCOCC3)c(-c3nnc(Cc4sc(C)nc4C)o3)cnc21,test,5,1,1,320855 +pos,POS-C011877,CCn1ncc2ncn(Cc3ccn(C)c(=O)c3)c(=O)c21,test,5,1,1,454254 +pos,POS-C011882,CCn1nccc1C(=O)N1CCCCC1c1nncn1CC1CC1,test,8,1,1,193572 +pos,POS-C011885,CCn1nccc1C(=O)NCCn1c(C)nc2sccc2c1=O,test,13,1,2,458468 +pos,POS-C011890,CCn1nccc1C(=O)O,test,5,1,1,430430 +pos,POS-C011891,CCn1nccc1C(=O)OC1CN(c2nc3ccccc3s2)C1,test,7,1,1,128120 +pos,POS-C011892,CCn1nccc1C1CCCN1C(=O)c1c(Cl)cnn1CC,test,8,1,1,105314 +pos,POS-C011907,CCn1nnc(NCc2c(OCc3ccc(C)cc3)ccc3ccccc23)n1,test,5,1,1,336497 +pos,POS-C011912,CCn1nnc2c(=O)n(CC(=O)c3ccc(OC)cc3)cnc21,test,8,1,1,513049 +pos,POS-C011928,CCn1nncc1C(=O)NC(C)c1ccc(OC(C)C)cc1,test,8,1,1,148936 +pos,POS-C011930,CCn1nnnc1-c1cccc(NC(=O)N2CCC(C3CC3)C2)c1,test,8,1,1,188934 +pos,POS-C011932,CCn1nnnc1NCc1cc(Cl)ccc1OCc1ccccc1,test,5,1,1,170374 +pos,POS-C011936,CN(C(=O)/C=C/c1ccoc1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5,test,16,1,1,553067 +pos,POS-C011940,CN(C(=O)C1(Cc2ccccc2Br)CC1)c1ccn(C)n1,test,8,1,1,133070 +pos,POS-C011954,CN(C(=O)CCC(F)(F)F)C1CN(c2cc3c(nn2)CCC3)C1,test,7,1,1,102324 +pos,POS-C011958,CN(C(=O)CCc1nc(-c2cccs2)no1)c1ccccc1F,test,8,1,1,120741 +pos,POS-C011959,CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1,test,13,1,1,497589 +pos,POS-C011965,CN(C(=O)CSC1=Nc2ccccc2C2=NC(c3ccccc3)C(=O)N12)C1CCCCC1,test,5,1,1,377315 +pos,POS-C011977,CN(C(=O)N1CC2C3CCC(O3)C2C1)C1CCS(=O)(=O)C1,test,5,1,1,77903 +pos,POS-C011981,CN(C(=O)N1CCCC1)c1ccc(Br)cn1,test,8,1,1,15359 +pos,POS-C011989,CN(C(=O)OC(C)(C)C)C1CN(c2cc3c(nn2)CCC3)C1,test,8,1,1,152850 +pos,POS-C011991,CN(C(=O)OC(C)(C)C)[C@H](CN)C[C@H]1CCCOC1,test,8,1,1,80036 +pos,POS-C012006,CN(C(=O)c1cc(=O)[nH]c2ccccc12)C1CCNC1,test,8,1,1,96097 +pos,POS-C012007,CN(C(=O)c1cc(=O)[nH]c2ncn(C)c12)C1Cc2ccccc2C1,test,8,1,1,472859 +pos,POS-C012038,CN(C(=O)c1cn(C)nc1C(F)F)C1CN(c2cnccn2)C1,test,13,1,2,65686 +pos,POS-C012045,CN(C(=O)c1sc2ccccc2c1Cl)c1ccccc1,test,8,1,1,117248 +pos,POS-C012054,CN(C)C(=N)N=C(N)N,test,23,1,1,424572 +pos,POS-C012060,CN(C)C(=O)C1(CNC(=O)c2cc(C(=O)O)[nH]n2)CCCC1,test,5,1,1,75961 +pos,POS-C012064,CN(C)C(=O)C1CCCN1C(=O)c1nccn2ccnc12,test,8,1,1,69701 +pos,POS-C012066,CN(C)C(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1,test,10,1,1,514556 +pos,POS-C012072,CN(C)C(=O)CCSC(SCCC(=O)O)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1,test,8,1,1,385604 +pos,POS-C012074,CN(C)C(=O)COC(=O)Cc1ccc(OC(=O)c2ccc(N=C(N)N)cc2)cc1,test,16,1,1,287900 +pos,POS-C012087,CN(C)C(=O)Cn1ccc2cc(NC(=O)N3CCCC3)ccc21,test,8,1,1,187656 +pos,POS-C012100,CN(C)C(=O)N1CCN(C(=O)C2CCn3cncc3C2)C(C)(C)C1,test,8,1,1,471680 +pos,POS-C012106,CN(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCCCC1,test,8,1,1,194300 +pos,POS-C012111,CN(C)C(=O)OC1=C(c2cccc3ccccc23)Oc2ccccc2-n2cccc21,test,5,1,1,373639 +pos,POS-C012112,CN(C)C(=O)Oc1cc(OC(=O)N(C)C)cc(C(O)CNC(C)(C)C)c1,test,16,1,1,237411 +pos,POS-C012113,CN(C)C(=O)[C@@H]1CC[C@H](C(=O)O)O1,test,5,1,1,436029 +pos,POS-C012115,CN(C)C(=O)[C@H]1CC[C@@H](C2CCN(c3ncccn3)CC2)O1,test,5,1,1,152763 +pos,POS-C012116,CN(C)C(=O)[C@H]1CC[C@H](N)[C@H](NC(=O)OC(C)(C)C)C1,test,5,1,1,79981 +pos,POS-C012120,CN(C)C(=O)c1cc2c(s1)CCC(C(=O)NC1CCCCCC1)C2,test,8,1,1,481032 +pos,POS-C012129,CN(C)C(=O)c1ccc(C(=O)Nc2cnn(CC3CC3)c2)cc1,test,8,1,1,180994 +pos,POS-C012135,CN(C)C(=O)c1ccc(N2CCOc3ccccc3C2)nc1,test,8,1,1,175331 +pos,POS-C012136,CN(C)C(=O)c1ccc(NCc2ccncc2)cc1,test,5,1,1,458268 +pos,POS-C012140,CN(C)C(=O)c1cccc(C(=O)NC2CC(S(=O)(=O)c3ccccc3)C2)c1,test,8,1,1,287224 +pos,POS-C012141,CN(C)C(=O)c1cccc(C(=O)O)c1,test,8,1,1,1967 +pos,POS-C012146,CN(C)C(=O)c1ccccc1NC(=O)Cc1cccc2ccccc12,test,5,1,1,308499 +pos,POS-C012149,CN(C)C(=O)c1ccnc(NC(=O)NC(C)(C)c2ccccc2)c1,test,8,1,1,225348 +pos,POS-C012159,CN(C)C(C)(C(=O)O)c1ccc(F)cc1,test,8,1,1,504544 +pos,POS-C012165,CN(C)C(CNC(=O)NCc1ccc(-n2ccnc2)nc1)C1CCCCC1,test,8,1,1,301193 +pos,POS-C012167,CN(C)C(CNC(=O)Nc1ccc(Cl)cc1)c1cccs1,test,5,1,1,98465 +pos,POS-C012168,CN(C)C(CNC(=O)c1ccc2c(c1)OCO2)c1cccn1C,test,5,1,1,183560 +pos,POS-C012170,CN(C)C(CNC(=O)c1cccc2ccccc12)c1cccs1,test,8,1,1,253385 +pos,POS-C012172,CN(C)C(CNS(=O)(=O)CCc1ccccc1)c1ccco1,test,8,1,1,148502 +pos,POS-C012188,CN(C)C1(C(=O)O)CC1,test,5,1,1,500799 +pos,POS-C012192,CN(C)C1CCC2C(C1)OCCN2S(=O)(=O)CCc1ccc(F)cc1,test,8,1,1,235693 +pos,POS-C012204,CN(C)CC(Cc1ccccc1)NS(=O)(=O)c1ccc(C#N)cc1,test,8,1,1,220805 +pos,POS-C012209,CN(C)CC1(O)CCCN(c2ncnc3scnc23)C1,test,8,1,1,50639 +pos,POS-C012210,CN(C)CC1CCCCC1C1(O)c2ccccc2CSc2ccccc21,test,16,1,1,359140 +pos,POS-C012213,CN(C)CC1CCOC1(c1ccccc1)c1ccccc1,test,8,1,1,263223 +pos,POS-C012215,CN(C)CC1CN(C(=O)c2ccc3ccccc3n2)CC12CCOCC2,test,5,1,1,322893 +pos,POS-C012223,CN(C)CCC1c2ccccc2C(O)c2ccccc2S1(=O)=O,test,8,1,1,222806 +pos,POS-C012225,CN(C)CCC=C1c2ccccc2C=Cc2ccccc21,test,16,1,1,284724 +pos,POS-C012238,CN(C)CCCN(CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,test,5,1,1,272956 +pos,POS-C012241,CN(C)CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21,test,8,1,1,212933 +pos,POS-C012247,CN(C)CCCNC(=O)c1ccccc1-c1n[nH]c2c1CCCC2,test,16,1,1,268845 +pos,POS-C012255,CN(C)CCCOc1ccc2c(c1)Sc1ccccc1CC2O,test,8,1,1,263368 +pos,POS-C012256,CN(C)CCCOc1nn(Cc2ccccc2)c2ccccc12,test,16,1,1,261694 +pos,POS-C012260,CN(C)CCCn1c2c(c(SCC(=O)Nc3ccc(OC(F)(F)F)cc3)nc1=O)CCCC2,test,5,1,1,341891 +pos,POS-C012272,CN(C)CCN(C)Cc1ccccc1Sc1ccccc1F,test,16,1,1,227106 +pos,POS-C012274,CN(C)CCN(Cc1ccccc1)c1ccccn1,test,16,1,1,145237 +pos,POS-C012278,CN(C)CCN1CC(C(=O)N2CCN(c3ccnc4ccccc34)CC2)CC1=O,test,8,1,1,344599 +pos,POS-C012296,CN(C)CCOc1cc(CNC(=O)N2CCCC2(C)C)ccn1,test,8,1,1,197160 +pos,POS-C012302,CN(C)CCOc1cccc(CNC(=O)N2CCCC2c2nc3ccccc3s2)c1,test,8,1,1,357885 +pos,POS-C012305,CN(C)CCSC1c2ccccc2CSc2ccccc21,test,5,1,1,530791 +pos,POS-C012318,CN(C)CCn1ccc(NC(=O)C2CCCN2C(=O)Cc2ccccc2)n1,test,8,1,1,298198 +pos,POS-C012333,CN(C)Cc1noc2ccc(NC(=O)NCCc3ccccc3)cc12,test,8,1,1,260125 +pos,POS-C012334,CN(C)Cc1noc2ccc(NC(=O)Nc3c(F)cccc3F)cc12,test,13,1,2,163853 +pos,POS-C012341,CN(C)S(=O)(=O)CCn1cc(-c2ccc3[nH]ccc3c2)nn1,test,5,1,1,69792 +pos,POS-C012347,CN(C)S(=O)(=O)N1CCC(S(=O)(=O)Cc2ccco2)C1,test,10,1,1,18482 +pos,POS-C012348,CN(C)S(=O)(=O)N1CCN(S(=O)(=O)N2CCCC2)CC1,test,8,1,1,6156 +pos,POS-C012357,CN(C)S(=O)(=O)c1ccc(C(=O)N2CCC(n3nc(C4CC4)ccc3=O)CC2)cc1,test,8,1,1,322214 +pos,POS-C012360,CN(C)S(=O)(=O)c1ccc(C(=O)NCc2ccccn2)cc1,test,8,1,1,96790 +pos,POS-C012374,CN(C)[C@@H](CCOc1cccc2ccccc12)c1ccccc1,test,16,1,1,316336 +pos,POS-C012385,CN(C)[C@H]1CN(C2CCc3cccc(F)c32)C[C@@H]1c1ccc(N2CCN(S(C)(=O)=O)CC2)cc1,test,8,1,1,389149 +pos,POS-C012396,CN(C)c1cc(N2CCN(c3ncnc4ccccc34)CC2)ncn1,test,8,1,1,222498 +pos,POS-C012400,CN(C)c1cc2c(cc1Sc1nc3c(N)nccc3n1CCNCC(C)(C)C)OCO2,test,5,1,1,491144 +pos,POS-C012407,CN(C)c1ccc(/C=N/NC(=O)C2CC2C(=O)N/N=C/c2ccc(N(C)C)cc2)cc1,test,5,1,1,547819 +pos,POS-C012409,CN(C)c1ccc(/C=N/NC(=S)NCc2ccco2)cc1,test,8,1,1,101280 +pos,POS-C012420,CN(C)c1ccc(C(=O)Nc2ccc(Cn3ccnc3)cc2)cc1,test,8,1,1,253720 +pos,POS-C012424,CN(C)c1ccc(C(CNc2oc(Cc3cccc4ccccc34)nc2C#N)N(C)C)cc1,test,5,1,1,496924 +pos,POS-C012427,CN(C)c1ccc(C2(C(=O)N3CC(n4cncn4)C3)CC2)cc1,test,7,1,1,184293 +pos,POS-C012428,CN(C)c1ccc(C2(C(=O)N3CCCC(c4nnc5ccccn45)C3)CC2)cc1,test,8,1,1,357078 +pos,POS-C012431,CN(C)c1ccc(C2(C(=O)O)CC2)cc1,test,8,1,1,28086 +pos,POS-C012442,CN(C)c1ccc(N2CCN(c3cnccc3C#N)CC2)nn1,test,8,1,1,140598 +pos,POS-C012455,CN(C)c1ccc(OC2CCN(C(=O)c3cccc(C#N)c3)C2)nn1,test,8,1,1,215100 +pos,POS-C012472,CN(C)c1cccc(C(=O)N2CCSC(c3cccs3)CC2)c1,test,7,1,1,475399 +pos,POS-C012473,CN(C)c1cccc(C(=O)NCC2(N3CCOCC3)CCC2)c1,test,8,1,1,235965 +pos,POS-C012477,CN(C)c1cccc(C(=O)NCc2cc(-c3cccnc3)nn2C)c1,test,8,1,1,257010 +pos,POS-C012491,CN(C)c1cccc2c(S(=O)(=O)NCCCCCN)cccc12,test,8,1,1,471112 +pos,POS-C012493,CN(C)c1cccc2c(S(=O)(=O)Nc3ccc(NC(=O)C(C)(C)CO)cc3)cccc12,test,8,1,1,547595 +pos,POS-C012503,CN(C)c1ccnc(N2CCN(c3nccc(N(C)C)n3)CC2)n1,test,8,1,1,153151 +pos,POS-C012516,CN(C)c1nc(CNC(=O)C2CCCCC2)nc(N2CCOCC2)n1,test,16,1,1,526920 +pos,POS-C012520,CN(C)c1nc(CNC(=O)c2ccsc2)nc(N2CCOCC2)n1,test,8,1,1,107354 +pos,POS-C012540,CN(C)c1ncc(NC(=O)c2ccccc2Cl)c(N(C)C)n1,test,8,1,1,98548 +pos,POS-C012542,CN(C)c1ncc(NS(=O)(=O)c2ccc3c(c2)CCO3)cn1,test,8,1,1,67359 +pos,POS-C012561,CN(C)c1ncnc2cc(C(=O)O)ccc12,test,6,1,1,11694 +pos,POS-C012572,CN(C1CCCCC1)S(=O)(=O)c1ccc(NC(=S)NC(=O)CCc2ccccc2)cc1,test,5,1,1,358820 +pos,POS-C012590,CN(C1CCN(c2nc3ccccc3s2)C1)S(C)(=O)=O,test,8,1,1,46899 +pos,POS-C012603,CN(C1CN(c2ccc3nnc(C(C)(C)C)n3n2)C1)S(=O)(=O)C1CCCCC1,test,6,1,1,272432 +pos,POS-C012606,CN(C1CN(c2ccccn2)C1)S(=O)(=O)c1ccccc1OC(F)(F)F,test,8,1,1,126221 +pos,POS-C012609,CN(CC(=O)N(C)C1C2CC3CC(C2)CC1C3)C1CCS(=O)(=O)C1,test,8,1,1,237685 +pos,POS-C012621,CN(CC(=O)NC1CC1)C(=O)C1CCN(c2noc3ccc(Cl)cc23)CC1,test,5,1,1,261346 +pos,POS-C012630,CN(CC(=O)O)C(=N)N,test,13,1,1,424871 +pos,POS-C012640,CN(CC(=O)O)c1ncc(-c2nnnn2-c2ccccc2)c(-c2ccc(Cl)cc2)n1,test,8,1,1,275229 +pos,POS-C012646,CN(CC1(O)CCCC1)C(=O)CCc1cscn1,test,8,1,1,50996 +pos,POS-C012650,CN(CC1(O)CCCC1)C(=O)c1cc(C(N)=O)c[nH]1,test,5,1,1,50198 +pos,POS-C012663,CN(CC1CCCCC1)C(=O)c1nnc(C(C)(C)S(C)(=O)=O)o1,test,8,1,1,114428 +pos,POS-C012675,CN(CC1CCOC1)C(=O)Nc1cccc(C(N)=O)n1,test,8,1,1,49408 +pos,POS-C012680,CN(CC1CN(c2cccc(C#N)n2)C1)S(=O)(=O)C1CC1,test,8,1,1,72226 +pos,POS-C012687,CN(CC1CN(c2nccn3nccc23)C1)S(=O)(=O)C1CC1,test,9,1,1,74088 +pos,POS-C012690,CN(CC1CN(c2ncnc3c2nnn3-c2ccccc2)C1)S(=O)(=O)C1CC1,test,5,1,1,222550 +pos,POS-C012698,CN(CC1COCCO1)c1cc(-c2ccccc2)nc2ccnn12,test,7,1,1,218532 +pos,POS-C012704,CN(CCC#N)C(=O)C(=O)Nc1cc(C(F)(F)F)ccn1,test,5,1,1,22515 +pos,POS-C012707,CN(CCC(=O)O)C(=O)c1ccsc1C(F)(F)F,test,5,1,1,160 +pos,POS-C012713,CN(CCCCCCNc1ccnc2cc(Cl)ccc12)CCCCCCNc1ccnc2cc(Cl)ccc12,test,4,1,1,554221 +pos,POS-C012714,CN(CCCNC(=O)C1CCCN(C(=O)c2cccc(Cl)c2)C1)c1ccccc1,test,8,1,1,547741 +pos,POS-C012721,CN(CCCc1cc(-c2ccccc2)no1)C(=O)C1(C#N)CCCC1,test,8,1,1,289418 +pos,POS-C012726,CN(CCN1CCOCC1)C(=O)C1CCC(Nc2cnccn2)CC1,test,8,1,1,237478 +pos,POS-C012730,CN(CCNS(C)(=O)=O)C(=O)c1ccc(F)cc1,test,5,1,1,16269 +pos,POS-C012735,CN(CCO)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCC([C@@H](O)c4ccccc4-c4ccc(Cl)cc4)CC3)cc2)cc1S(=O)(=O)C(F)(F)F,test,7,1,1,422427 +pos,POS-C012739,CN(CCOC(=O)c1cccc(Br)c1)Cc1ccccc1,test,4,1,1,169920 +pos,POS-C012740,CN(CCOc1ccc(-c2ccc3c(c2)OCO3)cc1C(C)(C)C)CC(=O)O,test,8,1,1,342752 +pos,POS-C012745,CN(CC[C@H](N)CC(=O)N[C@H]1C=C[C@H](n2ccc(N)nc2=O)O[C@@H]1C(=O)O)C(=N)N,test,5,1,1,196176 +pos,POS-C012746,CN(CCc1ccc(Cl)c(Cl)c1)CC(O)COc1ccc(NS(C)(=O)=O)cc1,test,8,1,1,263662 +pos,POS-C012765,CN(Cc1ccc(Cl)cc1)C(=O)CC1(C)CCS(=O)(=O)N1,test,5,1,1,510712 +pos,POS-C012769,CN(Cc1ccc(O)cc1)C(=O)CC1(O)CCCCC1,test,5,1,1,151916 +pos,POS-C012772,CN(Cc1cccc(-c2ccncc2)c1)C(=O)Oc1ccc(-c2ccc(C(N)=O)cc2)cc1,test,6,1,1,390974 +pos,POS-C012787,CN(Cc1ccccc1)C(=O)c1ccc(-c2cccs2)nc1,test,8,1,1,527866 +pos,POS-C012789,CN(Cc1ccccc1)C(=S)NC(=O)c1ccc(C(C)(C)C)c(Br)c1,test,5,1,1,288641 +pos,POS-C012798,CN(Cc1ccccc1F)C(=O)c1cccn2c(=O)[nH]nc12,test,5,1,1,85940 +pos,POS-C012811,CN(Cc1cnn(C)c1)C(=O)c1cc(N2CCOCC2)ccn1,test,8,1,1,146424 +pos,POS-C012812,CN(Cc1csc(-c2ccccc2)n1)CC1CCCCO1,test,5,1,1,469976 +pos,POS-C012828,CN([C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1)S(=O)(=O)c1ccc(F)cc1,test,5,1,1,486734 +pos,POS-C012831,CN(c1cc(C(=O)O)ccn1)C1CCCC1,test,9,1,1,29235 +pos,POS-C012841,CN(c1cccc(CNC(=O)NC2(C)COC2)c1)S(C)(=O)=O,test,5,1,1,455317 +pos,POS-C012847,CN(c1ccccc1)c1ccc(C(=O)NC2CCS(=O)(=O)CC2)cn1,test,5,1,1,221437 +pos,POS-C012848,CN(c1ccccc1)c1ccc2c(c1)CCC[C@H]2CNc1cnccc1C(=O)O,test,5,1,1,548945 +pos,POS-C012854,CN(c1ccnc(C(F)(F)F)c1)C1CCNCC1,test,16,1,2,505903 +pos,POS-C012856,CN(c1ccnc(Nc2cc(N3CCOCC3)cc(N3CCOCC3)c2)n1)c1cccc2[nH]ncc12,test,5,1,1,387368 +pos,POS-C012860,CN(c1nc(-c2ccccc2)cs1)C1CCS(=O)(=O)C1,test,16,1,1,66433 +pos,POS-C012861,CN(c1nc2c(C(F)(F)F)cccc2s1)C1CN(c2cnccn2)C1,test,8,1,1,120619 +pos,POS-C012863,CN(c1nc2cc(Cl)ccc2o1)C1CN(c2nccnc2C#N)C1,test,5,1,1,515667 +pos,POS-C012892,CN(c1ncccc1C(F)(F)F)C1CCCN(C(=O)c2cccc3c2OCCO3)C1,test,5,1,1,312608 +pos,POS-C012901,CN/C(=C\[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1,test,13,1,1,53090 +pos,POS-C012908,CN1C(=O)C(Cc2ccc3ccccc3c2)N=C(c2ccc(O)cc2)c2cc(Cl)ccc21,test,6,1,1,390694 +pos,POS-C012910,CN1C(=O)C(O)(CC(=O)c2cccc3ccccc23)c2ccccc21,test,5,1,1,304596 +pos,POS-C012919,CN1C(=O)CC(C(=O)Nc2ccncc2)C1c1ccc(F)cc1,test,8,1,1,164104 +pos,POS-C012923,CN1C(=O)CC(C(=O)O)C1c1ccccc1,test,8,1,1,26031 +pos,POS-C012934,CN1C(=O)CCC1CC(=O)O,test,8,1,1,431514 +pos,POS-C012936,CN1C(=O)CC[C@H]1c1cccnc1,test,8,1,1,2591 +pos,POS-C012947,CN1C(=O)CN(C2CCN(C(=O)c3cc4ccccc4o3)CC2)C1=O,test,5,1,1,214016 +pos,POS-C012951,CN1C(=O)COc2cc(NC(=O)CCCc3nc(=O)c4ccccc4[nH]3)ccc21,test,8,1,1,309188 +pos,POS-C012953,CN1C(=O)C[C@@H](CNC(=O)CCCN2C(=O)c3ccccc3C2=O)[C@@H]1c1nccn1C,test,8,1,1,340104 +pos,POS-C012955,CN1C(=O)Cc2cc(NC(=O)Nc3cccc(Cl)c3)ccc21,test,5,1,1,515864 +pos,POS-C012957,CN1C(=O)Cc2cc(NC(=O)c3ccccc3C(F)(F)F)ccc21,test,5,1,1,157735 +pos,POS-C012966,CN1C(=O)NC2(CCN(C(=O)Nc3cccc(C(=O)N4CCc5ccccc54)c3)CC2)C1=O,test,8,1,1,366724 +pos,POS-C012973,CN1C(=O)NC2c3ccccc3OC13CCCS(=O)(=O)C23,test,5,1,1,66742 +pos,POS-C012975,CN1C(=O)[C@@H](Cc2ccccc2)NC1(C)C,test,10,1,1,48726 +pos,POS-C012981,CN1C(=O)[C@H](Cc2ccccc2)NC1(C)C,test,5,1,1,48736 +pos,POS-C012996,CN1C(=O)c2cccc3c(S(=O)(=O)Nc4nccs4)ccc1c23,test,5,1,1,82832 +pos,POS-C012997,CN1C(=O)c2ccccc2-n2c(nc3ccccc3c2=O)/C1=C/c1ccccc1,test,8,1,1,361653 +pos,POS-C013004,CN1C(=O)c2ccccc2NC(c2ccccc2Cl)N1C,test,8,1,1,125495 +pos,POS-C013016,CN1C2C=C(N(C(=O)c3ccc(Cl)cc3)c3ccccc3)CC1CC2,test,5,1,1,310108 +pos,POS-C013022,CN1C2CCC1CN(C(=O)C(=O)NCC(C)(C)N1CCCCC1)CC2,test,8,1,1,273160 +pos,POS-C013023,CN1C2CCCC1CC(NC(=O)c1n[nH]c3ccccc13)C2,test,8,1,1,187604 +pos,POS-C013033,CN1CC(C(=O)NC(C)(C)COc2ncc(Cl)cc2Cl)CC1=O,test,5,1,1,101891 +pos,POS-C013043,CN1CC(CN2CC(Oc3ccnc(C(F)(F)F)c3)C2)CC1=O,test,9,1,1,98677 +pos,POS-C013057,CN1CC2(CC3CCC(C2)N3c2nc3ccccc3o2)OCC1=O,test,7,1,1,221221 +pos,POS-C013060,CN1CC2(CC3CCC(C2)N3c2ncncc2F)OCC1=O,test,6,1,1,102515 +pos,POS-C013070,CN1CCC(C(=O)N(Cc2ccc3c(c2)OCO3)C2CCCCC2)CC1=O,test,8,1,1,488596 +pos,POS-C013077,CN1CCC(CCNC(=O)C2CCc3sc(C(=O)N4CCCC4)cc3C2)CC1,test,5,1,1,346447 +pos,POS-C013093,CN1CCC(N2CCC(CCNC(=O)c3ccc(C(N)=O)[nH]3)CC2)CC1,test,8,1,1,272745 +pos,POS-C013094,CN1CCC(N2CCC(N(C)c3ncc(Cl)cn3)CC2)C1=O,test,5,1,1,460177 +pos,POS-C013096,CN1CCC(N2CCC(NC(=O)c3ccc(C(N)=O)s3)CC2)C1=O,test,8,1,1,149512 +pos,POS-C013117,CN1CCC(OC(c2ccccc2)c2ccccc2)CC1,test,32,1,1,263231 +pos,POS-C013124,CN1CCC(c2ccccc2CC(C)(C)Nc2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1,test,8,1,1,409144 +pos,POS-C013133,CN1CCC2OCCN(S(=O)(=O)c3cnn(-c4ccccc4)c3)C2C1,test,8,1,1,188718 +pos,POS-C013135,CN1CCCC(=C(c2cccs2)c2cccs2)C1,test,16,1,1,97987 +pos,POS-C013141,CN1CCCC(NC(=O)N2[C@@H]3CC[C@H]2CC(c2ccccc2)C3)C1,test,8,1,1,299970 +pos,POS-C013142,CN1CCCC(OC2c3ccccc3CSc3ccccc32)CC1,test,8,1,1,321199 +pos,POS-C013147,CN1CCCC1C(=O)N1CCN(C(=O)c2ccc(Oc3ccccc3)cn2)CC1,test,8,1,1,341180 +pos,POS-C013157,CN1CCCC1c1cc(C(=O)O)n[nH]1,test,8,1,1,441721 +pos,POS-C013161,CN1CCCCC1CC(=O)O,test,8,1,1,501946 +pos,POS-C013163,CN1CCCCC1COC(=O)C1(O)c2ccccc2CCc2ccccc21,test,8,1,1,547705 +pos,POS-C013165,CN1CCCC[C@H]1C(=O)O,test,5,1,1,501279 +pos,POS-C013170,CN1CCC[C@@H]1Cc1c[nH]c2ccc(CCS(=O)(=O)c3ccccc3)cc12,test,16,1,1,490640 +pos,POS-C013171,CN1CCC[C@@H]1[C@@H](O)c1c[nH]c2ccc(Br)cc12,test,16,1,2,67802 +pos,POS-C013173,CN1CCC[C@H]1COC(=O)c1ccccc1,test,5,1,1,452248 +pos,POS-C013182,CN1CCN(C(=O)C(C)(c2ccccc2)c2ccccc2)CC1,test,8,1,1,292185 +pos,POS-C013194,CN1CCN(C(=O)CCNC(=O)N2CCCC(CO)C2)CC1,test,5,1,1,115219 +pos,POS-C013203,CN1CCN(C(=O)NCC2CC(=O)N(Cc3ccccc3)C2)CC1,test,8,1,1,235207 +pos,POS-C013208,CN1CCN(C(=O)c2c(NC(=O)c3ccco3)sc3c2CCC(C(C)(C)C)C3)CC1,test,5,1,1,359603 +pos,POS-C013219,CN1CCN(C(=O)c2ccccc2C(=O)O)CC1,test,5,1,1,45545 +pos,POS-C013226,CN1CCN(C(=S)NC(=O)c2ccc(Br)o2)CC1,test,8,1,1,15380 +pos,POS-C013250,CN1CCN(C2Cc3ccccc3[S+]([O-])c3ccc(Cl)cc32)CC1,test,8,1,1,254901 +pos,POS-C013258,CN1CCN(CC#CCOC2CCN(Cc3c4c(nn3C)CCC4)CC2)CC1,test,8,1,1,347046 +pos,POS-C013264,CN1CCN(CC#CCOC2CCN(c3ccncc3Br)CC2)CC1,test,5,1,1,269805 +pos,POS-C013266,CN1CCN(CC#CCOC2CCN(c3nc4c(cc3C#N)CCC4)CC2)CC1,test,8,1,1,359736 +pos,POS-C013267,CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1,test,8,1,1,257220 +pos,POS-C013270,CN1CCN(CC(=O)O)C2(CCCCC2)C1,test,8,1,1,33298 +pos,POS-C013277,CN1CCN(CCNC(=O)c2cc(Cl)c[nH]2)CC1(C)C,test,5,1,1,511566 +pos,POS-C013279,CN1CCN(CCc2ccc(Cl)c(Cl)c2)CC1,test,8,1,1,48298 +pos,POS-C013284,CN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4cc(NC(=O)C5CC5)ncn4)cc3)cc2C(F)(F)F)CC1,test,5,1,1,398728 +pos,POS-C013288,CN1CCN(Cc2nc(C(=O)O)cs2)CC1,test,24,1,1,4923 +pos,POS-C013290,CN1CCN(NC(=O)c2cc(-c3ccc(Cl)s3)nc3ccccc23)CC1,test,5,1,1,248420 +pos,POS-C013297,CN1CCN(S(=O)(=O)c2ccc(NC(=O)CCC(=O)O)cc2)CC1,test,5,1,1,460014 +pos,POS-C013320,CN1CCN(c2ccc(-c3cccc(NC(=O)c4ccc(C(F)(F)F)cc4)c3)nn2)CC1,test,8,1,1,350674 +pos,POS-C013329,CN1CCN(c2ccc(C(=O)O)s2)CC1,test,8,1,1,4418 +pos,POS-C013331,CN1CCN(c2ccc(N3C[C@H](CO)OC3=O)cc2F)C=N1,test,5,1,1,68528 +pos,POS-C013340,CN1CCN(c2ccc3nc(-c4ccc5nc(-c6ccc(Cl)cc6)[nH]c5c4)[nH]c3c2)CC1,test,5,1,1,374870 +pos,POS-C013351,CN1CCN(c2cccc(Nc3nc4c(-c5ccc(S(C)(=O)=O)cc5)cccn4n3)c2)CC1,test,17,1,1,493976 +pos,POS-C013361,CN1CCN(c2nc(N(C)C)c3ccccc3n2)CC1,test,8,1,1,108947 +pos,POS-C013365,CN1CCN(c2nc3c(F)cccc3c(=O)n2-c2ccc(Oc3ccc(F)cc3)cc2)CC1,test,5,1,1,494625 +pos,POS-C013366,CN1CCN(c2nc3ccccc3c3nc(-c4ccccc4)nn23)CC1,test,8,1,1,283571 +pos,POS-C013372,CN1CCN(c2ncc3c(=O)n(CC4CCCO4)ccc3n2)CC1,test,15,1,1,191224 +pos,POS-C013373,CN1CCN(c2nccc(CNC(=O)N3CCCC3)n2)CC1,test,8,1,1,114018 +pos,POS-C013382,CN1CCN2c3ncccc3Cc3ccccc3C2C1,test,16,1,1,175131 +pos,POS-C013394,CN1CCOc2ccc(NC(=O)C3CC(=O)N(c4ccc(F)cc4)C3)cc2C1=O,test,5,1,1,308249 +pos,POS-C013397,CN1CCOc2ccc(NC(=O)c3coc(C4CCOCC4)n3)cc21,test,8,1,1,221582 +pos,POS-C013400,CN1CC[C@@H](NC(=O)Nc2ccc(C#N)cc2)C[C@@H]1c1nc2ccccc2[nH]1,test,13,1,1,314144 +pos,POS-C013402,CN1CC[C@@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@@H]1CO,test,16,1,1,307917 +pos,POS-C013420,CN1CCc2cc3c(cc2C(=O)Cc2ccc4c(c2C1)OCO4)OCO3,test,5,1,1,538129 +pos,POS-C013423,CN1CCc2ccc(C(=O)O)cc21,test,8,1,1,1649 +pos,POS-C013426,CN1CCc2nc(NC(=O)c3ccc4c(c3)OCCO4)sc2C1,test,5,1,1,131098 +pos,POS-C013428,CN1CCc2nc(SCC(=O)c3ccccc3)c(C#N)cc2C1,test,8,1,1,207837 +pos,POS-C013432,CN1CCn2nc(NC(=O)CCC3CCCCCC3)cc2C1=O,test,5,1,1,195840 +pos,POS-C013435,CN1C[C@@H](NC(=O)OC(C)(C)C)C[C@H](c2ccccc2)C1,test,8,1,1,195557 +pos,POS-C013437,CN1C[C@@H](NC(=O)c2ccn3nnnc3c2)[C@H](c2cncn2C)C1,test,8,1,1,101526 +pos,POS-C013443,CN1C[C@@H]2CN(c3ncnc4c3cnn4Cc3cccc(Cl)c3)C[C@@H]2C1,test,8,1,1,255027 +pos,POS-C013458,CN1Cc2c(ccc3c2OCO3)[C@@H]2[C@H]1c1cc3c(cc1C[C@@H]2O)OCO3,test,13,1,1,538134 +pos,POS-C013470,CN1[C@@H]2CCC[C@H]1CC(NC(=O)c1nn(C)c3ccccc13)C2,test,16,1,1,476136 +pos,POS-C013480,CN1c2ccc(F)cc2N(CC(=O)NC2CCCCC2)S1(=O)=O,test,8,1,1,459480 +pos,POS-C013491,CN1c2ccccc2C(=O)Nc2cnc(Nc3ccc(N4CCC(O)CC4)cc3)nc21,test,5,1,1,354075 +pos,POS-C013493,CN1c2ccccc2N(C2CCN(C(=O)C3CCC3)CC2)S1(=O)=O,test,8,1,1,190434 +pos,POS-C013504,CN=C(NS(=O)(=O)c1ccc(C)cc1)c1ccc(Cl)cc1,test,8,1,1,89292 +pos,POS-C013509,CN=C1SC(CC(=O)Nc2ccc(OC(F)F)cc2)C(=O)N1C,test,8,1,1,63331 +pos,POS-C013516,CNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C,test,5,1,1,190206 +pos,POS-C013517,CNC(=O)C(NC(=O)C1CC1c1ccc(C(F)(F)F)cc1)c1ccccc1,test,8,1,1,537954 +pos,POS-C013524,CNC(=O)C1(c2nc(-c3cc(C)oc3C)no2)CCC1,test,5,1,1,68981 +pos,POS-C013534,CNC(=O)C1CCCCN1C(=O)Cc1nc(-c2ccsc2)oc1C,test,5,1,1,183669 +pos,POS-C013537,CNC(=O)C1CCCCN1C(=O)c1ccc(-n2cnnc2)cc1,test,5,1,1,139956 +pos,POS-C013548,CNC(=O)C1CCCN1C(=O)c1ccc(C(C)C)cn1,test,5,1,1,108330 +pos,POS-C013571,CNC(=O)CCNC(=O)c1ccccc1-c1ccccc1C#N,test,8,1,1,206782 +pos,POS-C013572,CNC(=O)CCNc1nc2ccc(F)cc2n1C,test,8,1,1,27573 +pos,POS-C013578,CNC(=O)CN1CCC(NC(=O)Nc2ccnc(C)c2)CC1,test,5,1,1,112890 +pos,POS-C013582,CNC(=O)CN1CCCN(c2nccc(C)c2[N+](=O)[O-])CC1,test,8,1,1,77254 +pos,POS-C013587,CNC(=O)CN1CCN(c2ccc3ccc(Cl)c(C)c3n2)CC1,test,8,1,1,182204 +pos,POS-C013598,CNC(=O)CSP(=S)(OC)OC,test,5,1,1,426966 +pos,POS-C013604,CNC(=O)C[C@@H]1CN(C(=O)NCc2cccc(C(F)(F)F)c2)C[C@H]1O,test,8,1,1,141672 +pos,POS-C013606,CNC(=O)C[C@@H]1CN(c2ncc3ccccc3n2)C[C@H]1O,test,8,1,1,100224 +pos,POS-C013610,CNC(=O)Cc1ccc(NS(=O)(=O)Cc2ccccc2)cc1,test,5,1,1,135041 +pos,POS-C013613,CNC(=O)Cn1cc(Nc2cc(Oc3ccccc3Br)ncn2)cn1,test,5,1,1,461678 +pos,POS-C013624,CNC(=O)NC(=O)CSc1c2c(nc3ncnn13)CCCC2,test,10,1,2,452011 +pos,POS-C013641,CNC(=O)NCC(=O)N1CCC(c2cnc[nH]2)CC1,test,5,1,1,32205 +pos,POS-C013650,CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C,test,16,1,1,108335 +pos,POS-C013651,CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)NO)C(C)(C)C,test,5,1,1,115336 +pos,POS-C013653,CNC(=O)[C@@H](NC(=O)c1ccc(C(C)C)[nH]c1=O)C(C)C,test,5,1,1,112419 +pos,POS-C013654,CNC(=O)[C@@H](c1ccccc1)N1CCc2cc(OC)c(OC)cc2[C@@H]1CCc1ccc(C(F)(F)F)cc1,test,10,1,1,402634 +pos,POS-C013655,CNC(=O)[C@@H]1Cc2ccccc2CN1Cc1cnc(N(C)C)s1,test,5,1,1,470056 +pos,POS-C013664,CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCO)S(C)(=O)=O)c(C3CC3)cc12,test,5,1,1,545246 +pos,POS-C013666,CNC(=O)c1c(F)cccc1Nc1nc(Nc2cc3c(cc2OC)CCN3C(=O)CN(C)C)nc2[nH]ccc12,test,4,1,1,392633 +pos,POS-C013671,CNC(=O)c1cc(C(=O)NC)cc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c(C)c2)c1,test,7,1,1,357813 +pos,POS-C013672,CNC(=O)c1cc(C(=O)NC2CC2)cn(Cc2ccccc2)c1=O,test,8,1,1,213642 +pos,POS-C013676,CNC(=O)c1cc(Cl)ccc1NCc1ccc(C#N)cc1,test,5,1,1,515815 +pos,POS-C013679,CNC(=O)c1cc(Nc2ccc(Oc3ccnc(C(=O)NC)c3)cc2F)ccn1,test,8,1,1,277670 +pos,POS-C013686,CNC(=O)c1cc(Oc2ccc(NC(C)=O)c(F)c2)ccn1,test,8,1,1,87704 +pos,POS-C013707,CNC(=O)c1ccc(C)c(NCc2ccncc2)c1,test,5,1,1,458255 +pos,POS-C013708,CNC(=O)c1ccc(CNC(=O)N2CCC(C3CCOCC3)C2)cc1,test,8,1,1,536372 +pos,POS-C013711,CNC(=O)c1ccc(N2CCC(CCN)CC2)nn1,test,8,1,1,52281 +pos,POS-C013714,CNC(=O)c1ccc(NC(=O)C(N)Cc2cccs2)c(C)c1,test,8,1,1,137889 +pos,POS-C013715,CNC(=O)c1ccc(NC(=O)CNC(=O)CCC2CCCC2)cc1,test,5,1,1,233271 +pos,POS-C013720,CNC(=O)c1ccc(Oc2ccc3c(c2)CCN(C2CCC2)CC3)nc1,test,8,1,1,319892 +pos,POS-C013729,CNC(=O)c1cccc(C(=O)O)n1,test,5,1,1,438355 +pos,POS-C013737,CNC(=O)c1cccc(NC(=O)N2CCC(Oc3ccccc3Cl)CC2)c1,test,5,1,1,286091 +pos,POS-C013739,CNC(=O)c1cccc(NC(=O)c2cc3ccccc3[nH]c2=O)c1,test,5,1,1,202065 +pos,POS-C013741,CNC(=O)c1cccc(Nc2nccc(N3CC(Oc4ccc(F)cc4C)C3)n2)c1,test,8,1,1,333814 +pos,POS-C013743,CNC(=O)c1cccc2cc(Oc3ccnc4cc(OCC5(N)CC5)c(OC)cc34)ccc12,test,5,1,1,384613 +pos,POS-C013757,CNC(=O)c1nc(C(C)C)ncc1Br,test,5,1,1,440811 +pos,POS-C013762,CNC(=O)c1sc(-c2cccc(C(=O)O)c2)nc1C,test,8,1,1,38621 +pos,POS-C013763,CNC(=O)c1sccc1-n1cccc1,test,13,1,1,678 +pos,POS-C013773,CNC(C)(C(=O)O)c1ccc(F)cc1,test,5,1,1,2546 +pos,POS-C013777,CNC(C)Cc1noc(-c2ccc3c(c2)CCC(=O)N3)n1,test,5,1,1,100198 +pos,POS-C013781,CNC1(C(=O)O)CCC1,test,5,1,1,500786 +pos,POS-C013783,CNC1(C(=O)O)CCc2ccccc21,test,5,1,1,14658 +pos,POS-C013790,CNC1CCCN(C(=O)CCNC(=O)N2CCc3ccccc3C2)C1,test,8,1,1,536687 +pos,POS-C013808,CNCCCCOc1ccccc1Cc1ccccc1,test,8,1,1,229655 +pos,POS-C013824,CNC[C@@H]1CC(F)(F)CN1C(=O)OC(C)(C)C,test,5,1,1,18995 +pos,POS-C013828,CNC[C@H](O)c1cccc(O)c1,test,10,1,1,441970 +pos,POS-C013832,CNCc1ccc(-c2[nH]c3cc(F)cc4c3c2CCNC4=O)cc1,test,28,1,1,245489 +pos,POS-C013838,CNCc1ccccc1Sc1cccc2ccccc12,test,21,1,1,208566 +pos,POS-C013839,CNCc1cn(Cc2ccn(C3CCCC3)n2)nn1,test,8,1,1,452772 +pos,POS-C013842,CNS(=O)(=O)C1CCN(C(=O)c2ccc3c(c2)CCC=C3)CC1,test,5,1,1,186943 +pos,POS-C013850,CNS(=O)(=O)N1CCC(C(=O)O)(C(C)C)C1,test,5,1,1,443514 +pos,POS-C013858,CNS(=O)(=O)c1cc(C(=O)N2CCC(c3ccccc3C)C2)co1,test,5,1,1,180406 +pos,POS-C013866,CNS(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2OC)ncc1Cl,test,5,1,1,492994 +pos,POS-C013871,CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1OCC#CC#CCO[C@@H]1Cc2ccccc2[C@@H]1NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C1CCCCC1)C1CCCCC1,test,4,1,1,426522 +pos,POS-C013875,CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3cn(CCCCc4ccc(CCCCn5cc([C@@H](NC(=O)[C@@H]6CC[C@@H]7CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N76)c6ccccc6)nn5)cc4)nn3)N2C1=O,test,3,1,1,428215 +pos,POS-C013880,CN[C@@H]1CN(Cc2ccccc2)CC[C@@H]1C,test,8,1,1,77756 +pos,POS-C013893,CN[C@H]1CN(c2ccc3c(=O)c(C(=O)O)cn(-c4nccs4)c3n2)C[C@@H]1OC,test,8,1,1,215185 +pos,POS-C013905,CNc1ccc(-c2nc(N3CCOCC3)cc3ccccc23)cn1,test,4,1,1,253550 +pos,POS-C013906,CNc1ccc(/C=C/c2ccc(OCCOCCOCCF)nc2)cc1,test,8,1,1,294504 +pos,POS-C013912,CNc1ccc(NC(=O)C(=O)NC2CCCC(C)C2C)cn1,test,8,1,1,152747 +pos,POS-C013918,CNc1cccc(NC(=O)NC2N=C(c3ccccn3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)c1,test,5,1,1,398854 +pos,POS-C013925,CNc1ccccc1C(=O)N1CCN(c2cnccn2)CC1,test,8,1,1,139813 +pos,POS-C013928,CNc1nc(-c2cc(C(=O)N3CCN(Cc4ccc(Cl)cc4)CC3)c(Cl)cn2)cs1,test,5,1,1,310021 +pos,POS-C013930,CNc1nc(-c2cccc(-c3csc(NC)n3)n2)cs1,test,13,1,2,507264 +pos,POS-C013939,CNc1nc(C)cc(C(=O)N2CCC(c3ccccc3)C2)n1,test,8,1,1,180707 +pos,POS-C013951,CNc1nc(Nc2cnn([C@H]3CCN(C4COC4)C[C@@H]3F)c2Cl)ncc1C(F)(F)F,test,5,1,1,178344 +pos,POS-C013959,CNc1ncc(CN2CCCC(c3nc(=O)cc(-c4cccs4)[nH]3)C2)cn1,test,8,1,1,260782 +pos,POS-C013964,CNc1ncnc2c1ncn2Cc1ccccc1F,test,5,1,1,38321 +pos,POS-C013981,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1csc(N)n1,test,13,1,1,507246 +pos,POS-C013989,COC(=O)/C=C/C(O)C(O)CC/C(C)=C/C1C=C(C)C(C)C2C(CC(C)C)NC(=O)C12O,test,8,1,1,382812 +pos,POS-C013992,COC(=O)C(C#N)c1nc2ccccc2nc1N1CCCCC1,test,8,1,1,172248 +pos,POS-C013998,COC(=O)C(C)CNC(=O)C1CCCN1C(=O)c1cc(Cl)cc(Cl)c1,test,5,1,1,468946 +pos,POS-C014015,COC(=O)C(CC(C)C)NC(=O)CCNC(=O)c1ccc(OC)c(OC)c1,test,5,1,1,271383 +pos,POS-C014040,COC(=O)C(Cc1ccc(O)c(O)c1)OC(=O)C=Cc1ccc(O)c2c1C(C(=O)OC(Cc1ccc(O)c(O)c1)C(=O)OC)C(c1ccc(O)c(O)c1)O2,test,5,1,1,417660 +pos,POS-C014049,COC(=O)C(Cc1ccccc1)NC(=O)CCNC(=O)c1cccc(OC)c1,test,8,1,1,317990 +pos,POS-C014051,COC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)c1ccc(F)cc1,test,5,1,1,479019 +pos,POS-C014053,COC(=O)C(Cc1ccccc1)NC(=O)c1cc(-c2ccccc2)nc2ccccc12,test,6,1,1,383633 +pos,POS-C014054,COC(=O)C(Cc1ccccc1)NC(=O)c1cc2occc2n1Cc1ccccc1,test,5,1,1,363747 +pos,POS-C014057,COC(=O)C(Cc1ccccc1)NC(=O)c1cnc(OC2CCOCC2)c(Cl)c1,test,5,1,1,315086 +pos,POS-C014059,COC(=O)C(N)Cc1c[nH]c2c(Cl)cccc12,test,5,1,1,25019 +pos,POS-C014064,COC(=O)C(NC(=O)c1ccnc(OC2CCOCC2)c1)C(C)C,test,8,1,1,193062 +pos,POS-C014078,COC(=O)C1(Cc2ccc(O)c(CC=C(C)C)c2)OC(=O)C(OC)=C1c1cc(O)c(O)c(CC=C(C)C)c1,test,5,1,1,406414 +pos,POS-C014081,COC(=O)C1(O)C(OC(C)=O)CCC2C3(CC(c4ccoc4)OC3=O)C(C)=CCC21C(=O)OC,test,5,1,1,369087 +pos,POS-C014102,COC(=O)C1=C(C)Nc2nc3cc(C)c(C)cc3n2C1c1cccc(Br)c1,test,8,1,1,307718 +pos,POS-C014104,COC(=O)C1=C(C)Nc2nnnn2C1c1cccc(OC)c1,test,10,1,1,509861 +pos,POS-C014106,COC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)C1c1cccs1,test,8,1,1,178112 +pos,POS-C014107,COC(=O)C1=C(N)OC2=C(C(=O)CCC2)C1c1ccc(COc2ccccc2Br)o1,test,5,1,1,489270 +pos,POS-C014109,COC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1c(Cl)cccc1Cl,test,8,1,1,465576 +pos,POS-C014112,COC(=O)C1=C2C(=O)c3c(O)cc(CO)cc3OC2C(O)C=C1,test,5,1,1,122284 +pos,POS-C014115,COC(=O)C1=CCCNC1,test,5,1,1,431408 +pos,POS-C014123,COC(=O)C1=COC(O[C@@H]2O[C@H](COC(=O)/C=C/c3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]2O)C2C(CO)=CCC12,test,8,1,1,387397 +pos,POS-C014125,COC(=O)C1=CO[C@@H](C)[C@H]2CN3CC[C@]4(C(=O)Nc5ccccc54)[C@@H]3C[C@H]12,test,8,1,1,317736 +pos,POS-C014133,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1C=C[C@]21C=C([C@H](C)OC(=O)/C=C/c2ccc(O)cc2)C(=O)O1,test,5,1,1,553794 +pos,POS-C014151,COC(=O)C1CC(OC)CN1C(=O)Cc1cccc(OC)c1,test,8,1,1,147598 +pos,POS-C014155,COC(=O)C1CC(OC)CN1S(=O)(=O)c1cc(F)ccc1OC,test,8,1,1,71413 +pos,POS-C014161,COC(=O)C1CC12CCN(C(=O)COc1ccc(F)cc1)CC2,test,16,1,1,179585 +pos,POS-C014164,COC(=O)C1CCC1C(=O)NC1CC2CCC1O2,test,5,1,1,50745 +pos,POS-C014170,COC(=O)C1CCCN1C(=O)c1cnc(OC2CCOCC2)c(Cl)c1,test,5,1,1,182169 +pos,POS-C014171,COC(=O)C1CCN(C(=O)Cc2cc(-c3ccc(OC)cc3)on2)CC1,test,5,1,1,259358 +pos,POS-C014173,COC(=O)C1CCN(C(=O)c2cn(C)c3c(=O)n(Cc4ccccc4)c(=O)[nH]c23)CC1,test,8,1,1,338379 +pos,POS-C014174,COC(=O)C1CCN(C(=O)c2cn(Cc3cccc(F)c3)nc2OCc2cccc(F)c2)CC1,test,8,1,1,376509 +pos,POS-C014175,COC(=O)C1CCN(C(=O)c2nn(-c3ccc(F)cc3)cc2OC)CC1,test,5,1,1,474318 +pos,POS-C014176,COC(=O)C1CCN(CCCNC(=O)c2cc3c(ccn3C)[nH]2)CC1,test,8,1,1,235345 +pos,POS-C014177,COC(=O)C1CCN(CCCNc2nc3c(cnn3C)c(=O)[nH]2)CC1,test,5,1,1,153070 +pos,POS-C014178,COC(=O)C1CCN(Cc2cc(=O)oc3cc(C)ccc23)CC1,test,5,1,1,222988 +pos,POS-C014179,COC(=O)C1CCN(S(=O)(=O)CCCOc2cccc3c2OC(C)(C)C3)CC1,test,8,1,1,300688 +pos,POS-C014180,COC(=O)C1CCN(c2nnnn2CCc2ccc(Cl)cc2)CC1,test,8,1,1,463129 +pos,POS-C014183,COC(=O)C1CCc2nnc(CC(C)(C)C)n2C1,test,5,1,1,51969 +pos,POS-C014196,COC(=O)C1CNCC12CN(C(=O)OC(C)(C)C)C2,test,8,1,1,52818 +pos,POS-C014197,COC(=O)C1CNCCN1C(=O)OCc1ccccc1,test,8,1,1,71739 +pos,POS-C014205,COC(=O)CC1CC2(C(=O)c3c(O)cccc3C2(O)C(=O)OC)C(C)O1,test,5,1,1,219934 +pos,POS-C014206,COC(=O)CC1CCC(c2ccc(-c3nc(C(N)=O)c(C)nc3C)cc2)CC1,test,15,1,2,342054 +pos,POS-C014220,COC(=O)CCCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C)cc1,test,5,1,1,545797 +pos,POS-C014225,COC(=O)CCN1CCCC(N)C1,test,8,1,1,443459 +pos,POS-C014226,COC(=O)CCNC(=O)C(C)Sc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Cl,test,5,1,1,244743 +pos,POS-C014240,COC(=O)CC[C@H](NC(=O)NCCc1c[nH]c2ccc(Cl)cc12)C(=O)OC,test,8,1,1,223446 +pos,POS-C014243,COC(=O)CC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)OC)C(=O)CF,test,5,1,1,417224 +pos,POS-C014249,COC(=O)CN1C(=O)N(c2ccc(C)c(F)c2)c2ncccc2S1(=O)=O,test,5,1,1,461496 +pos,POS-C014278,COC(=O)C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1,test,5,1,1,33413 +pos,POS-C014280,COC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C)c2C)-n2c(C)nnc21,test,8,1,1,537925 +pos,POS-C014290,COC(=O)C[C@H]1[C@]2(C)C3=C(C)[C@H](c4ccoc4)C[C@H]3O[C@@H]2[C@H](OC(C)=O)C2[C@](C)(C(=O)OC)C=CC(=O)[C@@]21C,test,5,1,1,406581 +pos,POS-C014296,COC(=O)Cn1c(C(C)(C)C)cn2c3c(=O)n(C)c(=O)n(C)c3nc12,test,8,1,1,146867 +pos,POS-C014300,COC(=O)Cn1c(Sc2cccc(Cl)c2)nc2c(=O)n(C)c(=O)n(C)c21,test,8,1,1,516244 +pos,POS-C014304,COC(=O)N(C)c1c(N)nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc1N,test,16,1,1,279902 +pos,POS-C014308,COC(=O)N1CCC(CNC(=O)COc2cccc(OC)c2)CC1,test,5,1,1,193049 +pos,POS-C014316,COC(=O)N1CCC(CNC(=O)c2ccc(Cl)s2)CC1,test,5,1,1,46579 +pos,POS-C014322,COC(=O)N1CCN(CCNC(=O)c2snnc2C)CC1,test,5,1,1,32264 +pos,POS-C014325,COC(=O)N1CCc2ccc(Br)cc2C1C(=O)Nc1c(C)cc(C)cc1C,test,8,1,1,314954 +pos,POS-C014330,COC(=O)N1CCc2ccc(F)cc2C1C(=O)Nc1cccc2cccnc12,test,7,1,1,305259 +pos,POS-C014339,COC(=O)N[C@@H](C)CNc1nccc(-c2cn(C(C)C)nc2I)n1,test,16,1,1,108106 +pos,POS-C014343,COC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc([C@@H]2CC[C@@H](c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)cc3)N2c2ccc(C(C)(C)C)cc2)cc1)C(C)C,test,15,1,1,424961 +pos,POS-C014350,COC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(C(=O)OC)CC4)c3n2)cc1,test,8,1,1,369803 +pos,POS-C014363,COC(=O)Nc1nc2ccccc2[nH]1,test,5,1,1,446399 +pos,POS-C014364,COC(=O)Nc1sc(-c2nc(-c3ccccc3)c(NC(=O)OC)s2)nc1-c1ccccc1,test,5,1,1,329521 +pos,POS-C014367,COC(=O)[C@@H](Cc1ccc(-c2cn(C)c(C(C)=O)n2)cc1)NC(=O)OC(C)(C)C,test,5,1,1,543521 +pos,POS-C014373,COC(=O)[C@@H](N)Cc1ccc(Br)cc1,test,5,1,1,2309 +pos,POS-C014392,COC(=O)[C@H](C)NC(=O)N1CCN(C(=O)CCc2c[nH]c3ccccc23)CC1,test,5,1,1,297058 +pos,POS-C014394,COC(=O)[C@H](C)NC(=O)c1ccc2[nH]c(=O)[nH]c2n1,test,5,1,1,13759 +pos,POS-C014395,COC(=O)[C@H](C)[C@@H](O)[C@@H]1CCCN1C(=O)OC(C)(C)C,test,5,1,1,455665 +pos,POS-C014413,COC(=O)[C@H](C[C@@H]1CCCNC1=O)NC(=O)OC(C)(C)C,test,5,1,1,79181 +pos,POS-C014418,COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)N1Cc2ccccc2C1=O,test,8,1,1,386823 +pos,POS-C014419,COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1cc(=O)[nH]c2ccccc12,test,5,1,1,330593 +pos,POS-C014421,COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1cccc(-n2cnnn2)c1,test,5,1,1,278637 +pos,POS-C014434,COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NCCC(C)(C)C,test,16,1,1,300979 +pos,POS-C014435,COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](c1ccccc1)N1Cc2ccccc2C1=O,test,5,1,1,384147 +pos,POS-C014437,COC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(C(C)C)nc2onc(C)c12,test,5,1,1,315907 +pos,POS-C014451,COC(=O)[C@H]1CNCC[C@@H]1NC(=O)OC(C)(C)C,test,8,1,1,33365 +pos,POS-C014459,COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC,test,40,1,2,412745 +pos,POS-C014463,COC(=O)[C@]1(CNC(=O)CC(C)(C)C)C[C@H]1S(C)(=O)=O,test,8,1,1,53478 +pos,POS-C014465,COC(=O)[C@]12C(=O)C(C)=C(O)[C@@]1(C)C(C)=CC1[C@@]34CC[C@@H](OC(C)=O)C(C)(C)C3[C@H](C[C@]12C)OC4=O,test,5,1,1,400373 +pos,POS-C014475,COC(=O)c1c(-c2ccccc2)nc2n(C)c3ccccc3n12,test,8,1,1,527581 +pos,POS-C014476,COC(=O)c1c(C)[nH]c(C(=O)N2CCC(CC(=O)NCCN3CCOCC3)CC2)c1C,test,8,1,1,346762 +pos,POS-C014478,COC(=O)c1c(C)[nH]c(C(=O)N2CCC(CC(=O)NCc3ccc(C)o3)CC2)c1C,test,8,1,1,344451 +pos,POS-C014489,COC(=O)c1c(NC(=O)CN2CCCN(C(C)=O)CC2)sc2c1CCC2,test,8,1,1,233385 +pos,POS-C014514,COC(=O)c1c(O)c(O)cc2oc3c(c(=O)c12)COC(C)(O)C3,test,5,1,1,88971 +pos,POS-C014519,COC(=O)c1c2c(c(OC)c3c1CCC(C)(C)O3)OC(C)(C)CC2,test,13,1,2,536255 +pos,POS-C014526,COC(=O)c1cc(C(=O)N2CCN(C)c3ccccc32)n(-c2ccccc2)n1,test,5,1,1,309050 +pos,POS-C014532,COC(=O)c1cc(C)sc1NC(=O)C1CC=CCC1C(=O)O,test,5,1,1,458553 +pos,POS-C014535,COC(=O)c1cc(CN[C@@H](C)c2ncc(-c3ccccc3)[nH]2)ccc1OC,test,8,1,1,315725 +pos,POS-C014536,COC(=O)c1cc(N)nc(Cl)c1I,test,10,1,1,432763 +pos,POS-C014544,COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1cccc(OC)c1,test,5,1,1,474102 +pos,POS-C014545,COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1ccoc1COc1ccccc1,test,5,1,1,545063 +pos,POS-C014551,COC(=O)c1cc(OCC(=O)Nc2ccc(Br)cc2)c2cc(C)ccc2n1,test,5,1,1,481425 +pos,POS-C014557,COC(=O)c1cc([C@@H]2CCN(C(=O)OC(C)(C)C)C[C@H]2CO)ccc1F,test,5,1,1,268225 +pos,POS-C014567,COC(=O)c1ccc(C(=O)CC(Nc2ccc(C)cc2)C(C)C)cc1,test,5,1,1,320962 +pos,POS-C014574,COC(=O)c1ccc(C(=O)N2CCC(N)CC2)cc1,test,8,1,1,71668 +pos,POS-C014581,COC(=O)c1ccc(C(=O)NCC(OC)c2cccc(F)c2)cc1,test,5,1,1,209848 +pos,POS-C014589,COC(=O)c1ccc(C(=O)NCc2nn(CCN3CCCC3)c(=O)c3ccccc23)cc1,test,8,1,1,367452 +pos,POS-C014591,COC(=O)c1ccc(C(=O)Nc2ccccc2C(=O)N2CCCC2)cc1,test,5,1,1,282657 +pos,POS-C014594,COC(=O)c1ccc(C(=O)OC)c(NC(=O)Cc2ccc(OC)cc2)c1,test,5,1,1,251115 +pos,POS-C014614,COC(=O)c1ccc(CSc2nnnn2Cc2ccccc2)cc1,test,5,1,1,522818 +pos,POS-C014623,COC(=O)c1ccc(N2CCC(NC(=O)OC(C)(C)C)C2)nc1,test,7,1,1,151055 +pos,POS-C014630,COC(=O)c1ccc(NC(=O)CCCCCN2C(=O)c3ccccc3C2=O)cc1,test,8,1,1,334309 +pos,POS-C014634,COC(=O)c1ccc(NC(=O)Cn2c(=O)n(CCc3ccccc3)c(=O)c3ncccc32)cc1,test,8,1,1,374607 +pos,POS-C014647,COC(=O)c1ccc(OC)c(S(=O)(=O)NC2CCn3nccc3C2)c1,test,5,1,1,139612 +pos,POS-C014654,COC(=O)c1ccc(Oc2nc3ccccc3n3c(C)nnc23)cc1,test,5,1,1,200745 +pos,POS-C014668,COC(=O)c1ccc2c(=O)n(-c3ccc(C)c(F)c3)c(N3CCSC3)nc2c1,test,8,1,1,481785 +pos,POS-C014681,COC(=O)c1ccc2nc(NC(=O)CCn3cnnn3)sc2c1,test,8,1,1,38982 +pos,POS-C014686,COC(=O)c1cccc(C#Cc2cccc(NC(=O)N3CCn4nnc(CO)c4C3)c2)c1,test,8,1,1,350242 +pos,POS-C014691,COC(=O)c1cccc(C2CCNCC2)c1,test,8,1,1,452258 +pos,POS-C014698,COC(=O)c1cccc(NC(=O)CSc2cc(C)nc(C)n2)c1,test,8,1,1,131153 +pos,POS-C014699,COC(=O)c1cccc(NC(=O)Cc2noc3ccc(C)cc23)c1,test,5,1,1,204516 +pos,POS-C014720,COC(=O)c1ccccc1NC(=O)CCc1ccc(-c2ccccc2)o1,test,8,1,1,541630 +pos,POS-C014732,COC(=O)c1ccccc1NC(=O)c1ccc(-n2cccn2)cc1,test,8,1,1,202103 +pos,POS-C014743,COC(=O)c1ccccc1SCC(=O)Nc1nccs1,test,8,1,1,38661 +pos,POS-C014745,COC(=O)c1cccn2cc(CSc3nnnn3C(C)(C)C)nc12,test,8,1,1,101351 +pos,POS-C014746,COC(=O)c1cccnc1,test,15,1,1,433260 +pos,POS-C014750,COC(=O)c1cn(CC(=O)N2C(C)CCCC2C)c2ccccc12,test,8,1,1,264195 +pos,POS-C014752,COC(=O)c1cn(CC(=O)NC2CCCCCC2)c2ccccc12,test,8,1,1,264274 +pos,POS-C014754,COC(=O)c1cn(Cc2ccc(Cl)cc2)nc1S(=O)(=O)N1CCSCC1,test,5,1,1,133418 +pos,POS-C014756,COC(=O)c1cnc(C2CCNCC2)[nH]1,test,5,1,1,4905 +pos,POS-C014759,COC(=O)c1cnc(NCCCNC(C)=O)c2ccsc12,test,8,1,1,69101 +pos,POS-C014760,COC(=O)c1cnc2c(c1)CCCN2C(=O)N1CCCC(O)C1,test,8,1,1,463688 +pos,POS-C014763,COC(=O)c1cnc2nc(C)ccc2c1Nc1cc(F)ccc1C,test,8,1,1,472216 +pos,POS-C014767,COC(=O)c1cnn(-c2cc(Oc3cc(C)ccc3C)nc(C)n2)c1N,test,5,1,1,529767 +pos,POS-C014770,COC(=O)c1coc(Cn2cnc3sc4c(c3c2=O)CCC(C)C4)c1,test,8,1,1,529135 +pos,POS-C014780,COC(=O)c1nc(NC(=O)CCCn2cccc2)sc1CC(C)C,test,8,1,1,190442 +pos,POS-C014783,COC(=O)c1ncc(NC(=O)NCC2CCCC(C)O2)cc1Cl,test,5,1,1,105255 +pos,POS-C014789,COC(=O)c1nn(Cc2ccc(Cl)cc2)c2c1Cc1ccccc1-2,test,5,1,1,532574 +pos,POS-C014798,COC(=O)c1sc2ccccc2c1NC(=O)CCc1ccccc1,test,5,1,1,244327 +pos,POS-C014799,COC(=O)c1sc2ccccc2c1NC(=O)c1c(C)cnn1C,test,8,1,1,516446 +pos,POS-C014801,COC(=O)c1sc2nc3c(c(-c4ccc(C)o4)c2c1N)CCCC3,test,8,1,1,210649 +pos,POS-C014805,COC(=O)c1sccc1-n1c(C)ccc1C,test,5,1,1,25733 +pos,POS-C014806,COC(=O)c1sccc1NC(=O)CN1CCCN(Cc2ccccc2F)S1(=O)=O,test,5,1,1,216798 +pos,POS-C014808,COC(=O)c1sccc1NC(=O)COc1cncc(Cl)c1,test,5,1,1,36578 +pos,POS-C014810,COC(=O)c1sccc1NC(=O)CSc1ncccn1,test,5,1,1,505309 +pos,POS-C014814,COC(=O)c1sccc1NC(=O)c1ncn(-c2ccc(C)cc2)n1,test,5,1,1,121605 +pos,POS-C014827,COC(C)(C(=O)O)C(=O)N1CCN(c2ccc(C(N)=O)cc2)CC1,test,5,1,1,146029 +pos,POS-C014835,COC(C)(CNC(=O)C(C)Oc1ccccc1)c1cccc(Cl)c1,test,5,1,1,258173 +pos,POS-C014845,COC(C)(c1ccccc1)c1nc(-c2ccc(C)n(C)c2=O)no1,test,8,1,1,213572 +pos,POS-C014850,COC(C)C(=O)Nc1cccc(NC(=O)CCC2CCNC2)c1,test,7,1,1,194518 +pos,POS-C014852,COC(C)CS(=O)(=O)Nc1cc(Cl)cc2cn[nH]c12,test,5,1,1,15463 +pos,POS-C014858,COC(C)c1noc(COc2ccc(F)cc2-c2ccnn2C)n1,test,8,1,1,517323 +pos,POS-C014870,COC(CNC(=O)NCc1ccc(F)cc1)c1cccc(F)c1,test,8,1,1,170506 +pos,POS-C014871,COC(CNC(=O)NCc1cccs1)c1ccccc1C,test,5,1,1,142287 +pos,POS-C014880,COC(CNC(=O)c1nc2ccccc2s1)c1ccsc1,test,5,1,1,87904 +pos,POS-C014888,COC(O)(CC(C)C)C1Oc2cc(C)[nH]c(=O)c2O1,test,8,1,1,50811 +pos,POS-C014894,COC1(C(=O)Nc2cc(C)n(-c3ccccc3)n2)CCOCC1,test,8,1,1,183238 +pos,POS-C014907,COC1(CC(=O)Nc2cccc(CN)c2)CCC1,test,5,1,1,455153 +pos,POS-C014920,COC1(CNC(=O)Nc2cccs2)Cc2ccccc2C1,test,5,1,1,134754 +pos,POS-C014922,COC1(CNC(=O)c2ccc(-c3ccsc3)cc2)CCSC1,test,5,1,1,177953 +pos,POS-C014929,COC1(CNc2cc(C)nc3onc(C)c23)CCOCC1,test,7,1,1,108586 +pos,POS-C014934,COC1(c2ccnn2C)CN(c2ccnc(-c3ccccc3)n2)C1,test,7,1,1,214543 +pos,POS-C014939,COC1=C(Cl)[C@](C)(O)c2c(oc(=O)c3c(O)cc(OC)cc23)C1=O,test,5,1,1,461235 +pos,POS-C014942,COC1=C(OC)C(=O)C(CCCCCCCCCCO)=C(C)C1=O,test,8,1,1,272471 +pos,POS-C014954,COC1=CC(=O)O[C@@H](/C=C/c2ccccc2)[C@@H]1O,test,5,1,1,62453 +pos,POS-C014958,COC1=CCC2=C(CCNC2Cc2ccc(O)c(OC)c2)C1,test,10,1,2,531218 +pos,POS-C014962,COC1C(O)C(C)OC(OC2C(CO)O[C@@H](O[C@@H]3CC4CCC5C(CC[C@]6(C)[C@@H](C7=CC(=O)OC7)CC[C@]56O)[C@@]4(C)[C@H](O)C3)C(O)C2O)C1O,test,5,1,1,416433 +pos,POS-C014971,COC1CC(N(C)C(=O)C2(S(C)(=O)=O)CCCC2)C1,test,5,1,1,53468 +pos,POS-C014976,COC1CC(O[C@H]2CC[C@@]3(C)C(=CC[C@]4(O)C3[C@H](O)[C@@H](O)[C@]3(C)[C@@H]([C@H](C)O)CC[C@@]34O)C2)OC(C)C1OC1CC(OC)C(OC2CC(OC)C(OC3OC(C)C(OC4OC(CO)C(O)C(O)C4O)C(OC)C3O)C(C)O2)C(C)O1,test,5,1,1,426238 +pos,POS-C014982,COC1CCC(CNC(=O)C2NCC23CCCC3)CC1,test,8,1,1,521370 +pos,POS-C014984,COC1CCC(N2C(=O)CNc3ncc(-c4ccc(C(C)(C)O)nc4)nc32)CC1,test,15,1,1,543652 +pos,POS-C014996,COC1CCCN(C(=O)NCc2coc(-c3ccccc3)n2)C1,test,8,1,1,183292 +pos,POS-C014997,COC1CCCN(C(=O)NCc2ncoc2C)C1,test,8,1,1,32107 +pos,POS-C015006,COC1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1,test,5,1,1,333707 +pos,POS-C015008,COC1CCN(C2(CNc3cncc4ncnn34)CCCC2)CC1,test,8,1,1,196122 +pos,POS-C015012,COC1CCN(C2CCN(S(=O)(=O)c3ccc(Oc4cccc(C)c4)cc3)CC2)C1,test,8,1,1,359211 +pos,POS-C015014,COC1CCN(C2CN(S(=O)(=O)c3cccs3)C2)CC1,test,8,1,1,51140 +pos,POS-C015017,COC1CCN(c2ccc(C(=O)NCCn3cccc3)cc2)C1,test,5,1,1,227511 +pos,POS-C015029,COCC(=O)N1CCN(C(=O)Cn2nnnc2-c2ccccc2)CC1,test,4,1,1,144403 +pos,POS-C015037,COCC(=O)N1CCN(C(=O)c2cccc(NCc3nc(C)cs3)c2)CC1,test,8,1,1,265556 +pos,POS-C015046,COCC(=O)NC1CC(CO)N(Cc2c[nH]c3ccccc23)C1,test,5,1,1,190253 +pos,POS-C015066,COCC(C)(CC(=O)O)NC(=O)c1cccc(C)n1,test,8,1,1,48963 +pos,POS-C015068,COCC(C)C(=O)NC1CCN(c2ccc(Cl)cc2)C1,test,5,1,1,107678 +pos,POS-C015076,COCC(C)Oc1ccc(Cl)cc1S(=O)(=O)NC(=O)C1CCCOC1,test,5,1,1,147864 +pos,POS-C015079,COCC(CC(C)C)NCC1CCCc2ccc(C(=O)O)cc21,test,5,1,1,272198 +pos,POS-C015089,COCC(Nc1ccc2nc(C3CC3)oc2c1)C1CCOCC1,test,8,1,1,230784 +pos,POS-C015101,COCC1(C(=O)O)CCN(C(=O)c2ccc3c(c2)CCCC3)C1,test,8,1,1,229852 +pos,POS-C015111,COCC1(CNc2nccn3c(C)nnc23)CCNCC1,test,5,1,1,78448 +pos,POS-C015124,COCC1(O)CCN(C(=O)c2cccc3cnccc23)CC1,test,8,1,1,179792 +pos,POS-C015135,COCC1=C(C(=O)OC(C)OC(=O)OC(C)C)N2C(=O)[C@@H](NC(=O)/C(=N\OC)c3csc(N)n3)[C@H]2SC1,test,13,1,1,323496 +pos,POS-C015139,COCC1CCN(C(=O)c2ccc(C(=O)NCc3cccc(C)c3)cc2)C1,test,8,1,1,340794 +pos,POS-C015142,COCC1CN(C(=O)NCC2(C3CCC3)CCC2)CC(C)(C)O1,test,7,1,1,238077 +pos,POS-C015149,COCCC(=O)N1CCCC(c2nncn2Cc2ccccc2)C1,test,15,1,1,476458 +pos,POS-C015155,COCCC(C)(O)CNC(=O)Cn1c(=O)oc2ccccc21,test,5,1,1,106180 +pos,POS-C015165,COCCCN1CCC(NC(=O)c2cc(Cl)c(N)c3c2OCC3)CC1,test,29,1,1,234536 +pos,POS-C015167,COCCCNC(=O)C(C)N1c2cccc3cccc(c23)S1(=O)=O,test,5,1,1,180427 +pos,POS-C015201,COCCCn1c(C2CCCCC2)nc2oc3cc(OC)ccc3c(=O)c2c1=O,test,8,1,1,545870 +pos,POS-C015209,COCCN(C)c1ncnc2c1oc1ccccc12,test,8,1,1,64004 +pos,POS-C015215,COCCN(Cc1ccoc1)C(=O)C1COc2ccccc2O1,test,8,1,1,524285 +pos,POS-C015220,COCCN(Cc1ccoc1)S(=O)(=O)c1cc(C)c(C)cc1C,test,5,1,1,526316 +pos,POS-C015222,COCCN(Cc1ccsc1)C(=O)Cc1c(C)noc1C,test,8,1,1,459591 +pos,POS-C015228,COCCN1C(=O)CN(Cc2ccc(C)cc2)C(=O)C1c1cccs1,test,2,1,1,259198 +pos,POS-C015242,COCCN1CCC(N2CCCN(C(=O)c3cc(Cl)ccc3OC)CC2)C1=O,test,5,1,1,298577 +pos,POS-C015245,COCCN1CCC(N2CCCN(S(=O)(=O)c3cccs3)CC2)C1=O,test,5,1,1,153663 +pos,POS-C015253,COCCN1CCC(NC(=O)c2cnn(-c3ccccc3)c2N)CC1,test,8,1,1,233725 +pos,POS-C015263,COCCN1CCN(c2nccc3c(=O)[nH]cnc23)CC1,test,8,1,1,510875 +pos,POS-C015272,COCCNC(=O)CSc1nc(-c2ccc(C)cc2)[nH]c1-c1ccccc1,test,5,1,1,315659 +pos,POS-C015274,COCCNC(=O)CSc1nc2ccsc2c(=O)n1CCC(C)C,test,8,1,1,150969 +pos,POS-C015280,COCCNC(=O)Cn1nc(C(=O)O)c2ccccc2c1=O,test,5,1,1,64377 +pos,POS-C015290,COCCNC(=O)Nc1ccc2nc(-c3cccs3)c(-c3cccs3)nc2c1,test,8,1,1,278317 +pos,POS-C015293,COCCNC(=O)c1cccc(NC(=O)C2CCCCC2)c1,test,8,1,1,192620 +pos,POS-C015296,COCCNC(=O)c1nc2ccccn2c1-c1ccc(F)cc1,test,8,1,1,164146 +pos,POS-C015299,COCCNC1CCC(Nc2cc(-c3csc(NCC4(C#N)CCOCC4)n3)c(Cl)cn2)CC1,test,8,1,1,494349 +pos,POS-C015317,COCCOC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3c(C)cc(C)cc3C)cc12,test,2,1,1,545615 +pos,POS-C015320,COCCOC1CCC(Nc2cc(=O)n(C)c3ccc(-c4cncs4)cc23)CC1,test,8,1,1,342137 +pos,POS-C015321,COCCOC1CCN(C(=O)Cc2cnn(C)c2)C1,test,8,1,1,52036 +pos,POS-C015331,COCCOc1cc(C(=O)Nc2ccccc2C(C)C)ccn1,test,8,1,1,224556 +pos,POS-C015339,COCCOc1ccc(C(=O)NCCC2=CCCCC2)cc1,test,8,1,1,477030 +pos,POS-C015340,COCCOc1ccc(C2NC(=O)NC(C)=C2C(=O)Nc2ccccc2C(F)(F)F)cc1,test,5,1,1,333632 +pos,POS-C015342,COCCOc1ccc(Cl)cc1S(=O)(=O)NC(=O)C1=COCC1,test,5,1,1,65647 +pos,POS-C015354,COCCOc1nc(-c2ccc(Cl)nc2)nc2c1CN(C(=O)c1ncn3ccccc13)CC2,test,14,1,1,546901 +pos,POS-C015360,COCCc1ccc(Oc2ncnc3sc4c(c23)CCC4)cc1,test,8,1,1,209902 +pos,POS-C015362,COCCc1nc(-c2cnc(C3CCCC3)nc2N)no1,test,8,1,1,510846 +pos,POS-C015364,COCCc1nnc2sc(-c3ccc(N(C)C)cc3)nn12,test,8,1,1,454659 +pos,POS-C015372,COCCn1c(C(=O)N2CCC(Oc3nccs3)C2)cc2c(=O)n3ccccc3nc21,test,8,1,1,311724 +pos,POS-C015375,COCCn1c(C(=O)NCCc2c[nH]c3ccc(OC)cc23)cc2ccccc21,test,5,1,1,354867 +pos,POS-C015380,COCCn1c(C)cc(C)c(C(=O)NCCn2cccn2)c1=O,test,8,1,1,149434 +pos,POS-C015381,COCCn1c(C)cc(C)c(C(=O)NCc2nc(C)no2)c1=O,test,5,1,1,106853 +pos,POS-C015384,COCCn1c(CCc2ccccc2)nnc1SCC(=O)N1CCCCC1C,test,8,1,1,325839 +pos,POS-C015404,COCCn1cc(C(=O)c2ccc(C)cc2)c(=O)c2cc(F)ccc21,test,8,1,1,537674 +pos,POS-C015407,COCCn1cc(CC(=O)Nc2n[nH]c(Cc3ccc(OC)cc3)n2)c2ccccc21,test,8,1,1,355185 +pos,POS-C015411,COCCn1cc(NC(=O)C2NCCOc3ccccc32)cn1,test,8,1,1,143613 +pos,POS-C015419,COCCn1ccc(C(=O)N2CCO[C@H](c3cccc(F)c3)[C@H]2C)n1,test,8,1,1,223975 +pos,POS-C015426,COCCn1ccc2c(OCC(=O)N3CCn4c(nnc4C(F)(F)F)C3)cccc21,test,8,1,1,251787 +pos,POS-C015429,COCCn1cnc2c(N3CCN(C(=O)OC(C)(C)C)CC3)ncnc21,test,8,1,1,196154 +pos,POS-C015430,COCCn1cnc2c(N3CCN(c4nc5c(OC)ccc(C)c5s4)CC3)ncnc21,test,8,1,1,320860 +pos,POS-C015435,COCCn1nc(C)c(CN(C)C(=O)c2n[nH]c3c2C[C@H](C)O[C@@H]3C)c1C,test,8,1,1,272121 +pos,POS-C015445,COCOc1ccc(NC(=O)c2cccc(Nc3cnccn3)c2)cc1,test,5,1,1,247224 +pos,POS-C015449,COC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O,test,5,1,1,251100 +pos,POS-C015453,COC[C@@]12CCC(OC)C34C(C(C(OC)[C@@H]31)[C@]1(O)[C@@H]3[C@H]4C[C@@](O)([C@@H]3OC(=O)c3ccccc3)[C@@H](OC)[C@@H]1O)N(C)C2,test,4,1,1,409796 +pos,POS-C015455,COC[C@@]12CC[C@H](OC)[C@]34C([C@H]([C@H](OC)[C@H]13)[C@]1(O)[C@H]3[C@@H](O)[C@](O)(C[C@H]34)[C@@H](OC)[C@@H]1O)N(C)C2,test,5,1,1,550032 +pos,POS-C015479,COCc1cc(NC(=O)NC2CCOC(C)(C)C2)ncn1,test,8,1,1,78274 +pos,POS-C015481,COCc1ccc(-c2ccc(N(C[C@@H](N)[C@@H](C)OC)C(=O)[C@@H]3C[C@H]3c3ccccn3)cc2)cc1,test,8,1,1,399584 +pos,POS-C015488,COCc1cccc(C(=O)N(C)Cc2nc(=O)c3ccccc3[nH]2)c1,test,8,1,1,533492 +pos,POS-C015498,COCc1ccnc(NC(=O)N[C@H](CO)C(C)C)n1,test,8,1,1,32658 +pos,POS-C015500,COCc1ccsc1C(=O)N1CCCC(C(=O)O)C1,test,5,1,1,48000 +pos,POS-C015502,COCc1cn(C2CC3CCC(C2)N3C(=O)C2CCC2)nn1,test,8,1,1,152827 +pos,POS-C015504,COCc1cn(C2CC3CCC(C2)N3Cc2coc(C)n2)nn1,test,8,1,1,151541 +pos,POS-C015523,COCc1nc(NC(=O)CC(Cn2cccc2)c2ccc(Cl)cc2)n[nH]1,test,5,1,1,216260 +pos,POS-C015534,COCc1nc2ccccc2n1Cc1noc(-c2ccco2)n1,test,8,1,1,121548 +pos,POS-C015536,COCc1nc2n(n1)CC(Nc1nc3ccccc3o1)CC2,test,8,1,1,97367 +pos,POS-C015544,COCc1ncsc1C(=O)O,test,5,1,1,430264 +pos,POS-C015554,COCc1nnc([C@]23CC[C@H]2CCN3C(=O)Cc2cc(C(F)(F)F)ccn2)o1,test,8,1,1,212984 +pos,POS-C015555,COCc1nnc2sc(Cc3cccc4ccccc34)nn12,test,8,1,1,121675 +pos,POS-C015559,COCc1nsc(N2CC3CN(c4cnccn4)CC3C2)n1,test,8,1,1,454803 +pos,POS-C015560,COCc1nsc(N2CCC(CN(C)c3cc(C(F)(F)F)ccn3)CC2)n1,test,8,1,1,186158 +pos,POS-C015562,COCc1nsc(N2CCN(Cc3ccccc3)CC2)n1,test,8,1,1,107112 +pos,POS-C015573,CON(C)C(=O)c1ccccc1NC(=O)c1noc2c1CCCC2,test,5,1,1,176272 +pos,POS-C015576,CON1CCC(CC(=O)NC(C)c2nn(C)cc2O)CC1,test,8,1,1,79436 +pos,POS-C015579,CONC(=O)Nc1ccc(-c2sc3c(c2CN(C)C)c(=O)n(-c2ccc(OC)nn2)c(=O)n3Cc2c(F)cccc2F)cc1,test,13,1,1,497721 +pos,POS-C015583,CO[C@@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)c2ccsc12)C(=O)O,test,6,1,1,493613 +pos,POS-C015587,CO[C@@H]1CCN(C(=O)C(=O)N2CC(N)C3(CC3)C2)C1,test,5,1,1,52031 +pos,POS-C015613,CO[C@@]1(NC(=O)CSC(F)F)C(=O)N2C(C(=O)O)=C(CSc3nnnn3CCO)CO[C@@H]21,test,5,1,1,98621 +pos,POS-C015614,CO[C@@]1(NC(=O)CSCC#N)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21,test,5,1,1,513797 +pos,POS-C015617,CO[C@H]([C@@H](C)C(=O)O)[C@@H]1CCCN1C(=O)OC(C)(C)C,test,5,1,1,455675 +pos,POS-C015618,CO[C@H](c1c(NC(=O)Nc2cnc(-n3nccn3)c(Cl)c2)cnc2cc(Cl)nn12)[C@@H](C)OC,test,5,1,1,248077 +pos,POS-C015620,CO[C@H]1/C=C/C=C/C=C/C[C@H](OC(=O)[C@@H](C)NC(=O)C2CCCCC2)[C@H](C)[C@@H](O)C(C)=CCCC2=C(O)C(=O)C=C(NC(=O)C1)C2=O,test,5,1,1,416137 +pos,POS-C015628,CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NCCN(C)C)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O,test,7,1,1,411807 +pos,POS-C015633,CO[C@H]1CCN(C(=O)Nc2ncn(C3CCCCC3)n2)C1,test,8,1,1,455606 +pos,POS-C015641,CO[C@H]1C[C@@H](C(N)=O)N(CC(=O)Nc2nc(-c3ccc(F)c(F)c3)cs2)C1,test,8,1,1,170703 +pos,POS-C015654,CO[C@H]1[C@H](O)[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)O[C@@H](C)[C@@H]1O,test,5,1,1,498267 +pos,POS-C015662,COc1c(-c2ccccc2)oc2c(ccc3occc32)c1=O,test,8,1,1,527112 +pos,POS-C015666,COc1c(/C=C/C(=O)c2ccc(O)cc2)ccc(O)c1CC=C(C)C,test,5,1,1,487091 +pos,POS-C015670,COc1c(C(=O)CC(=O)c2ccccc2)ccc2occc12,test,8,1,1,201073 +pos,POS-C015671,COc1c(C(=O)CC(OC)c2ccccc2)ccc2occc12,test,5,1,1,247714 +pos,POS-C015684,COc1c(C(=O)O)cnn1C,test,5,1,1,430791 +pos,POS-C015691,COc1c(C)c(OC(=O)c2c(C)c(C)c(OC(=O)c3c(C)cc(O)c(C)c3O)c(C)c2OC)c(C)c(C)c1C(=O)O,test,5,1,1,409052 +pos,POS-C015692,COc1c(C)c(OCC(O)C(C)(C)O)cc2c1CNC2=O,test,5,1,1,514676 +pos,POS-C015710,COc1c(C)cnc(CN(C)C(=O)C2CC(=O)N(C)C2)c1C,test,8,1,1,150647 +pos,POS-C015717,COc1c(C)cnc(Cn2c(=O)n(Cc3ccc(F)cc3)c(=O)c3sccc32)c1C,test,8,1,1,544857 +pos,POS-C015729,COc1c(CC=C(C)C)c(O)cc2c1C[C@H](c1ccc(O)c(CC=C(C)C)c1O)CO2,test,8,1,1,496400 +pos,POS-C015733,COc1c(CO)c(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc2c1C(=O)c1ccccc1C2=O,test,5,1,1,552332 +pos,POS-C015740,COc1c(Cl)cc(NC(=O)c2cnn(-c3ccccn3)c2C)cc1Cl,test,5,1,1,158591 +pos,POS-C015745,COc1c(N2CC3CCCNC3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12,test,8,1,1,487647 +pos,POS-C015748,COc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(S(=O)(=O)Cc3cccc([N+](=O)[O-])c3F)cc2F)nc1N1CCCCC1,test,6,1,1,391941 +pos,POS-C015758,COc1c(O)cc2c(=O)c3c(O)cc(O)c(CC=C(C)C)c3oc2c1CC=C(C)C,test,5,1,1,367794 +pos,POS-C015764,COc1c(O)cc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c1O,test,5,1,1,118141 +pos,POS-C015767,COc1c(O)cc2oc(-c3ccccc3)cc(=O)c2c1O,test,5,1,1,117999 +pos,POS-C015780,COc1c(O)ccc2oc(-c3ccccc3)cc(=O)c12,test,8,1,1,117889 +pos,POS-C015785,COc1c(OC2OC(COC3OCC(O)(CO)C3O)C(O)C(O)C2O)cc2occ(-c3ccc4c(c3)OCO4)c(=O)c2c1OC,test,8,1,1,402951 +pos,POS-C015791,COc1c(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccccc3O)cc(=O)c2c1O,test,8,1,1,544901 +pos,POS-C015802,COc1c(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc2occ(-c3ccc(O)cc3)c(=O)c2c1O,test,8,1,1,393786 +pos,POS-C015807,COc1c2c(c(C)c3c1C(=O)OC3)OC1(C)CC(O)C(C(C)(C)O)C(C)(CCC(=O)O)C1C2,test,8,1,1,382107 +pos,POS-C015808,COc1c2c(c(C)c3c1C(=O)OC3)OC1(C)CC(O)C34OC(O)(CCC3(C)C1C2)OC4(C)C,test,4,1,1,381398 +pos,POS-C015819,COc1c2c(c(O)c3c(=O)c4c(OC)cccc4oc13)C1CCCC(C)(O2)O1,test,8,1,1,309781 +pos,POS-C015831,COc1c2c(cc3oc4cccc(O)c4c(=O)c13)O[C@H]1OC=C[C@@]21O,test,5,1,1,527132 +pos,POS-C015834,COc1c2ccc(C(=O)N3CC(Cn4nc(-c5cccnc5)ccc4=O)C3)cc2nn1C,test,8,1,1,351578 +pos,POS-C015838,COc1c2ccoc2c(CC(O)C(C)(C)O)c2oc(=O)ccc12,test,5,1,1,173677 +pos,POS-C015861,COc1cc(-c2cc(-c3cccc(O)c3)cnc2N)cc(OC)c1OC,test,8,1,1,282611 +pos,POS-C015875,COc1cc(-c2cc(=O)c3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)cc3o2)cc(OC)c1O,test,3,1,1,354166 +pos,POS-C015880,COc1cc(-c2ccccn2)nc(/C=N/O)c1SC,test,8,1,1,40304 +pos,POS-C015886,COc1cc(-c2coc3cc(O)c(OC)c(O)c3c2=O)ccc1O,test,4,1,1,160761 +pos,POS-C015896,COc1cc(-c2nn(CCN3CCC(N(C)C)CC3)c3ncnc(N)c23)ccc1NC(=O)OC(C)(C)C,test,5,1,1,389625 +pos,POS-C015918,COc1cc(-c2oc3cc(OC)c(OC)c(O)c3c(=O)c2OC)ccc1O,test,8,1,1,247933 +pos,POS-C015920,COc1cc(-c2oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c(O)c3c(=O)c2OC)ccc1O,test,5,1,1,367710 +pos,POS-C015924,COc1cc(/C=C(\C#N)C(N)=O)cc(CSc2nc3ccccc3s2)c1O,test,4,1,1,240352 +pos,POS-C015925,COc1cc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(O)c(OC)c2)ccc1O,test,5,1,1,486664 +pos,POS-C015928,COc1cc(/C=C/C(=O)CC(=O)CCc2ccc(O)c(OC)c2)ccc1O,test,5,1,1,314793 +pos,POS-C015938,COc1cc(/C=C/C(=O)NCCn2c(C(F)(F)F)cc3ccccc32)cc(OC)c1OC,test,5,1,1,352008 +pos,POS-C015945,COc1cc(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)ccc1O,test,8,1,1,551011 +pos,POS-C015949,COc1cc(/C=C/C(=O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@]2(CO)O[C@H]2O[C@H](COC(=O)c3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1OC,test,5,1,1,409297 +pos,POS-C015957,COc1cc(/C=C/c2ccc(NC(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)cc2)cc(OC)c1,test,5,1,1,398643 +pos,POS-C015962,COc1cc(/C=C2\CCCN([C@@H](C)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1,test,4,1,1,377097 +pos,POS-C015964,COc1cc(/C=N/N(c2ccccc2)c2ccccc2)cc(OC)c1OC,test,5,1,1,334084 +pos,POS-C015976,COc1cc(/C=N/n2cnnc2)cc(I)c1OCc1ccccc1C#N,test,5,1,1,200254 +pos,POS-C015983,COc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)N1CCOCC1,test,5,1,1,516808 +pos,POS-C015992,COc1cc(=O)n(-c2ccccc2)nc1C(=O)N1CCN(C(=O)c2ccco2)CC1,test,8,1,1,309196 +pos,POS-C015993,COc1cc(=O)n(-c2ccccc2)nc1C(=O)Nc1ccc(Br)cc1F,test,5,1,1,198584 +pos,POS-C015996,COc1cc(=O)n(C)cc1C(=O)N1CC(Cn2cc(C)cn2)C1,test,8,1,1,143780 +pos,POS-C015997,COc1cc(=O)n(C)cc1C(=O)N1CC2CN(c3nc4ccccc4n3C)CC2C1,test,5,1,1,340034 +pos,POS-C016007,COc1cc(=O)oc(/C=C/C=C/C=C/[C@H]2O[C@H]3O[C@H](C)[C@](C)(O)[C@@]3(C)[C@H]2O)c1C,test,5,1,1,343977 +pos,POS-C016008,COc1cc(=O)oc(C(C)C(C)O)c1CO,test,8,1,1,504673 +pos,POS-C016014,COc1cc(C(=O)/C(C)=C(/C)C(=O)c2ccc(O)c(OC)c2)ccc1O,test,8,1,1,283995 +pos,POS-C016017,COc1cc(C(=O)N(C)C)ccc1NC(=O)N1CCC(F)(CO)C1,test,8,1,1,148083 +pos,POS-C016020,COc1cc(C(=O)N(CCCc2ccccc2)Cc2ccc(CC(=O)O)cc2)cc(OC)c1C,test,8,1,1,399145 +pos,POS-C016029,COc1cc(C(=O)N2CCC(Cc3cccnc3)CC2)ccc1C,test,8,1,1,292198 +pos,POS-C016034,COc1cc(C(=O)N2CCC3(CC2)CC(=O)c2cc(-c4cncc(C(=O)O)c4)ccc2O3)cc2c1c(C)cn2C1CC1,test,8,1,1,554596 +pos,POS-C016035,COc1cc(C(=O)N2CCC3(CC2)NC(=O)c2ccc(Cl)cc2N3)cc(OC)c1OC,test,5,1,1,490324 +pos,POS-C016041,COc1cc(C(=O)N2CCN(C(=O)c3ncoc3C)CC2)ccc1C,test,5,1,1,221553 +pos,POS-C016048,COc1cc(C(=O)NC(C(=O)O)C(C)C)cc(OC)c1OC,test,5,1,1,109788 +pos,POS-C016057,COc1cc(C(=O)NC2CCN(c3cc(=O)[nH]cn3)C2)ccc1Cl,test,8,1,1,517132 +pos,POS-C016061,COc1cc(C(=O)NCC(C)(C)c2ccsc2)cc(OC)c1OC,test,5,1,1,475994 +pos,POS-C016062,COc1cc(C(=O)NCC(c2ccccc2)N(C)C)cc(OC)c1OC,test,8,1,1,296680 +pos,POS-C016063,COc1cc(C(=O)NCC(c2ccccc2)c2c[nH]c3ccccc23)cc(OC)c1OC,test,8,1,1,385198 +pos,POS-C016080,COc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cc1cn(C)c2ccc(NC(=O)OC3CCCC3)cc12,test,13,1,1,408865 +pos,POS-C016081,COc1cc(C(=O)Nc2cc(C(=O)N3CCOCC3)cn(C)c2=O)cc(OC)c1OC,test,5,1,1,487931 +pos,POS-C016084,COc1cc(C(=O)Nc2cc(OC(F)(F)F)ccc2-n2cncn2)ccc1OCC1CC1,test,8,1,1,306663 +pos,POS-C016087,COc1cc(C(=O)Nc2ccc(C(=O)OCC(C)C)cc2)cc(OC)c1OC,test,8,1,1,321175 +pos,POS-C016092,COc1cc(C(=O)Nc2cccc(Cl)n2)cc(OC)c1OC,test,5,1,1,456847 +pos,POS-C016096,COc1cc(C(=O)Nc2cnn(CC(=O)O)c2)cc(OC)c1C,test,5,1,1,97046 +pos,POS-C016109,COc1cc(C(=O)O)ccc1S(=O)(=O)N(CC1CCOC1)C1CC1,test,5,1,1,147629 +pos,POS-C016110,COc1cc(C(=O)O)n(-c2ncccc2Cl)n1,test,8,1,1,7669 +pos,POS-C016114,COc1cc(C(=O)OC2(C(=O)O)CC3CCC(C2)N3C)cc(OC)c1OC,test,5,1,1,268023 +pos,POS-C016117,COc1cc(C(=O)OCC2(O)COC(OCC3OC(Oc4c(OC)cc(CO)cc4OC)C(O)C(O)C3O)C2O)cc(OC)c1O,test,5,1,1,497896 +pos,POS-C016126,COc1cc(C(=O)c2ccc(-c3csc(N)n3)cc2-n2cncn2)cc(OC)c1OC,test,8,1,1,307527 +pos,POS-C016127,COc1cc(C(=O)c2ccc(-c3csc(NC(=O)[C@@H](N)C(C)C)n3)cc2-n2cncn2)cc(OC)c1OC,test,16,1,1,386485 +pos,POS-C016128,COc1cc(C(=S)N2CCCCC2)cc(Br)c1OC(C)C,test,5,1,1,147670 +pos,POS-C016131,COc1cc(C(C)=O)ccc1OCC(=O)NCCn1nc(-c2ccc(F)cc2)ccc1=O,test,5,1,1,350818 +pos,POS-C016151,COc1cc(C)c(C(=O)N2CCCC2c2c(C)n[nH]c2C)cc1OC,test,8,1,1,267103 +pos,POS-C016157,COc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)Oc3cc(C)c(C(=O)NC(C)C(=O)O)c(O)c3)c(OC)c2)c(OC)c1,test,7,1,1,405940 +pos,POS-C016177,COc1cc(C)c2c(=O)cc(C[C@@H](C)O)oc2c1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC(=O)/C=C/c1ccc(O)cc1,test,8,1,1,402908 +pos,POS-C016179,COc1cc(C)c2c(OC)c(C)c(=O)oc2c1OC,test,7,1,1,67725 +pos,POS-C016187,COc1cc(C)cc(CNC(=O)c2cnn3ccc(C)nc23)c1,test,8,1,1,172004 +pos,POS-C016191,COc1cc(C)ccc1NC(=O)c1cnn2ccccc12,test,5,1,1,123961 +pos,POS-C016193,COc1cc(C)cnc1C(=O)NCC1CCN(C2CC2)CC1,test,8,1,1,194205 +pos,POS-C016197,COc1cc(C)n(CCNC(=O)c2ccc(-c3ccsc3)cc2)c(=O)c1,test,5,1,1,282559 +pos,POS-C016207,COc1cc(C2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CCC3)cc(Cl)c1O,test,5,1,1,549265 +pos,POS-C016225,COc1cc(C2c3cc4c(c(O)c3CC3COC(=O)C32)OCO4)cc(OC)c1O,test,2,1,1,309856 +pos,POS-C016249,COc1cc(CCc2ccccc2)c(C(=O)O)c2c1CC(C(C)(C)O)O2,test,5,1,1,319085 +pos,POS-C016254,COc1cc(CN2CCC(C(=O)NC(C)(C)C)C2)cc(OC)c1,test,8,1,1,236775 +pos,POS-C016256,COc1cc(CN2CCCC(c3nc4ccccc4o3)C2)cc(OC)c1,test,8,1,1,487818 +pos,POS-C016282,COc1cc(CNC(C)(C)CO)ccc1OCc1cccs1,test,5,1,1,191871 +pos,POS-C016286,COc1cc(CNC2CCCC2)cc(Cl)c1OCC(N)=O,test,5,1,1,107727 +pos,POS-C016288,COc1cc(CNC2CCCCCC2)ccc1OCC(N)=O,test,5,1,1,526758 +pos,POS-C016310,COc1cc(Cc2cnc(N)nc2N)cc(Br)c1OC,test,8,1,1,42836 +pos,POS-C016312,COc1cc(Cc2noc(C3(Cc4ccccc4F)CC3)n2)ccc1S(C)(=O)=O,test,5,1,1,486714 +pos,POS-C016315,COc1cc(Cl)c(C(=O)N[C@@H](CNC2CCC(N)CC2)Cc2ccc(C#N)cc2)cc1-c1ccc(CN[C@H](C)c2ccc(C)cc2)o1,test,4,1,1,417907 +pos,POS-C016322,COc1cc(Cl)cc(C(=O)NCCc2nc(-c3ccccn3)cs2)c1,test,8,1,1,203273 +pos,POS-C016325,COc1cc(Cl)ccc1C(=O)N1CCN(c2ccc(-c3nc(C)c(C)s3)cn2)CC1,test,5,1,1,335418 +pos,POS-C016330,COc1cc(Cl)ccc1CNC(=O)NCC1CCCN1C,test,8,1,1,109878 +pos,POS-C016331,COc1cc(Cl)nn(-c2ccccc2)c1=O,test,16,1,1,20545 +pos,POS-C016335,COc1cc(Cn2c(=O)n(Cc3ccc(F)cc3)c(=O)c3ncccc32)cc(OC)c1,test,5,1,1,349048 +pos,POS-C016336,COc1cc(Cn2cnc(-c3ccccc3)cc2=O)cc(OC)c1,test,8,1,1,246418 +pos,POS-C016338,COc1cc(F)c(NC(=O)N2CCCN(C(C)C)CC2)cc1OC,test,7,1,1,195420 +pos,POS-C016339,COc1cc(F)c([C@@H]2CNC(=O)[C@H]2NC(=O)Nc2ccccc2)c(F)c1,test,5,1,1,206004 +pos,POS-C016344,COc1cc(F)ccc1-c1ccnc2nc(-c3ccco3)nn12,test,11,1,2,116567 +pos,POS-C016346,COc1cc(F)ccc1-c1ncnc(Nc2cccc(C[S@@](C)(=N)=O)c2)n1,test,5,1,1,472712 +pos,POS-C016347,COc1cc(F)ccc1-c1ncnc(Nc2cccc(C[S@](C)(=N)=O)c2)n1,test,8,1,1,472717 +pos,POS-C016350,COc1cc(N(C2CC2)C2CCN(C(=O)c3c(C)noc3C)CC2)ncn1,test,8,1,1,267708 +pos,POS-C016352,COc1cc(N)c(Cl)cc1C(=O)NC1CCN(Cc2ccccc2)CC1,test,13,1,1,291592 +pos,POS-C016362,COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(-c2c[nH]c3ccccc23)n1,test,3,1,1,403164 +pos,POS-C016367,COc1cc(N2CCC(O)CC2)ccc1Nc1cc(Nc2ccccc2S(=O)(=O)C(C)C)c2cc[nH]c2n1,test,5,1,1,553091 +pos,POS-C016369,COc1cc(N2CCC(c3ccc4cccnc4n3)CC2)ncn1,test,8,1,1,214873 +pos,POS-C016370,COc1cc(N2CCCC(COc3cc(C#N)ccn3)C2)ncn1,test,8,1,1,177536 +pos,POS-C016382,COc1cc(N2CCN(Cc3c(C)noc3C)CC2)ncn1,test,8,1,1,109166 +pos,POS-C016387,COc1cc(N2CCN(c3cc(C4CCC4)ncn3)CC2)ncn1,test,8,1,1,188977 +pos,POS-C016388,COc1cc(N2CCN(c3ccc(C#N)cn3)CC2=O)ccn1,test,8,1,1,461920 +pos,POS-C016393,COc1cc(N2CCN(c3nccn4c(C)nnc34)CC2)ncn1,test,8,1,1,101534 +pos,POS-C016398,COc1cc(N2CCc3cc(OC)c(OC)cc3C2)ncn1,test,8,1,1,138659 +pos,POS-C016415,COc1cc(NC(=O)CSCc2ccccc2)cc(OC)c1OC,test,5,1,1,223095 +pos,POS-C016422,COc1cc(NC(=O)Cn2cnc(C(C)C)cc2=O)cc(OC)c1,test,8,1,1,183946 +pos,POS-C016423,COc1cc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCC3)cc(OC)c1OC,test,8,1,1,474234 +pos,POS-C016433,COc1cc(NC(=O)NC2CN(C3CCOCC3)C2)cc(OC)c1,test,8,1,1,194677 +pos,POS-C016435,COc1cc(NC(=O)NCC2CCCO2)ncn1,test,8,1,1,17628 +pos,POS-C016441,COc1cc(NC(=O)Nc2cccc(CNC(=O)O[C@H]3CCOC3)c2)ccc1-c1cnco1,test,5,1,1,492360 +pos,POS-C016449,COc1cc(NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)cc(OC)c1,test,5,1,1,241127 +pos,POS-C016465,COc1cc(NC(C)CCCN)c2ncccc2c1,test,10,1,1,108184 +pos,POS-C016468,COc1cc(NC2CCN(C(=O)c3cccc(C)c3)CC2)ncn1,test,8,1,1,225570 +pos,POS-C016474,COc1cc(NS(=O)(=O)c2cc(-c3cnn4c(C)cc(C)nc34)ccc2OC)cc(OC)c1,test,8,1,1,353969 +pos,POS-C016482,COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl,test,10,1,1,386671 +pos,POS-C016493,COc1cc(Nc2ncnc3ccccc23)cc(OC)c1OC,test,8,1,1,167722 +pos,POS-C016501,COc1cc(O)c(C(C)=O)c(OC)c1,test,8,1,1,2999 +pos,POS-C016513,COc1cc(O)c2c(=O)c(-c3ccc(OC4OC(COC5OCC(O)(CO)C5O)C(O)C(O)C4O)c(OC)c3)coc2c1,test,5,1,1,399452 +pos,POS-C016517,COc1cc(O)c2c(=O)c(OC)c(-c3ccc(O)c(OC)c3)oc2c1,test,5,1,1,205361 +pos,POS-C016528,COc1cc(O)c2c(=O)c(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(-c3ccc(O)cc3)oc2c1O,test,8,1,1,334914 +pos,POS-C016534,COc1cc(O)c2c(=O)c(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(-c3ccc(OC)c(O)c3)oc2c1,test,8,1,1,403310 +pos,POS-C016535,COc1cc(O)c2c(=O)c(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H]4O)[C@H](O)[C@H](O)[C@H]3O)c(-c3ccc(O)c(O)c3)oc2c1,test,5,1,1,414087 +pos,POS-C016537,COc1cc(O)c2c(=O)c3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc(O)c3oc2c1,test,5,1,1,283777 +pos,POS-C016544,COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1,test,6,1,1,117873 +pos,POS-C016551,COc1cc(O)c2c(c1)O[C@H](c1ccc(O)cc1)CC2=O,test,4,1,1,122068 +pos,POS-C016552,COc1cc(O)cc(C)c1C(=O)O[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O,test,5,1,1,218158 +pos,POS-C016577,COc1cc(OC)c(C(=O)/C=C/c2ccc(OC)c(OC)c2)c(OC)c1,test,7,1,1,288398 +pos,POS-C016581,COc1cc(OC)c(C(=O)OC2CC(C)CC(C)C2)cc1OC,test,5,1,1,235680 +pos,POS-C016584,COc1cc(OC)c(C2N=C(N)Nc3nc4ccccc4n32)cc1OC,test,8,1,1,529772 +pos,POS-C016587,COc1cc(OC)c(NC(=O)C2CCCN(C(=O)c3cc(C)cc(C)c3)C2)cc1Cl,test,5,1,1,356619 +pos,POS-C016590,COc1cc(OC)c(NC(=O)Cc2cccs2)cc1Cl,test,5,1,1,60641 +pos,POS-C016599,COc1cc(OC)c(OC)cc1CNCCCn1ccnc1,test,5,1,1,150771 +pos,POS-C016608,COc1cc(OC)c2c(=O)cc(-c3ccc(O)c(O)c3)oc2c1,test,6,1,1,160657 +pos,POS-C016617,COc1cc(OC)c2c(=O)oc(CC(O)C(Cl)Cl)cc2c1,test,8,1,1,60354 +pos,POS-C016638,COc1cc(OC)cc(C(=O)N2CC3(CC(c4ccccc4)C3)C2)c1,test,8,1,1,316586 +pos,POS-C016639,COc1cc(OC)cc(C(=O)N2CCC(Nc3ccccc3)C2)c1,test,8,1,1,259057 +pos,POS-C016640,COc1cc(OC)cc(C(=O)N2CCC(Oc3ccsc3)CC2)c1,test,5,1,1,223090 +pos,POS-C016642,COc1cc(OC)cc(C(=O)N2CCCC3(C2)Nc2cccnc2N=C3NC2CCCC2)c1,test,8,1,1,380877 +pos,POS-C016646,COc1cc(OC)cc(C(=O)N2C[C@H]3C[C@@H]2CC3NS(=O)(=O)c2cccs2)c1,test,8,1,1,259442 +pos,POS-C016647,COc1cc(OC)cc(C(=O)NC(Cn2nccn2)C(C)C)c1,test,8,1,1,149455 +pos,POS-C016672,COc1cc(OC)cc(C(=O)Nc2cccc3cccnc23)c1,test,5,1,1,204245 +pos,POS-C016676,COc1cc(OC)cc(C(C(=O)O)N2CCCC(c3nc(C)no3)C2)c1,test,8,1,1,475846 +pos,POS-C016679,COc1cc(OC)cc(C(NCc2cnn(C(C)(C)C)c2)c2nccn2C)c1,test,8,1,1,325335 +pos,POS-C016685,COc1cc(OC)cc(N2CCN(C(=O)Nc3nc4cc(F)ccc4nc3OC)CC2)c1,test,6,1,1,545362 +pos,POS-C016686,COc1cc(OC)nc(N2CCN(c3cccc(C)c3)CC2)n1,test,13,1,2,187844 +pos,POS-C016687,COc1cc(OC)nc(N2CCN(c3cnsn3)CC2)n1,test,8,1,1,29912 +pos,POS-C016688,COc1cc(OC)nc(N2CCN(c3nc4ccccc4o3)CC2)n1,test,8,1,1,468741 +pos,POS-C016695,COc1cc(OC2C(C)(C)C(N)C2(C)C)ccc1C#N,test,8,1,1,463898 +pos,POS-C016698,COc1cc(OC2OC(COC3OCC(O)(CO)C3O)C(O)C(O)C2O)c2c(-c3ccc(O)c(O)c3)cc(=O)oc2c1,test,8,1,1,393585 +pos,POS-C016711,COc1cc(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c2c(c1)cc(O)c1c(=O)cc(C)oc12,test,8,1,1,394925 +pos,POS-C016715,COc1cc(Oc2ccnc3cc(OC)c(OC)cc23)ccc1NC(=O)NC(C)c1nccs1,test,8,1,1,365795 +pos,POS-C016716,COc1cc(S(=O)(=O)N(C)C2CCCCC2)c(OC)cc1Cl,test,5,1,1,514686 +pos,POS-C016717,COc1cc(S(=O)(=O)N2CCCN(S(=O)(=O)c3cc(OC)c(C)cc3C)CC2)c(C)cc1C,test,5,1,1,360084 +pos,POS-C016722,COc1cc(S(=O)(=O)Nc2ccccc2N(C)C)sn1,test,8,1,1,27801 +pos,POS-C016725,COc1cc(S(=O)(=O)n2ccc(C)n2)ccc1Br,test,5,1,1,11078 +pos,POS-C016733,COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](c6cccs6)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O,test,9,1,1,410457 +pos,POS-C016736,COc1cc([C@H]2O[C@H](c3cc(OC)c4c(c3)OCO4)[C@H](C)[C@H]2C)cc(OC)c1OC,test,5,1,1,358449 +pos,POS-C016740,COc1cc([N+](=O)[O-])ccc1S(=O)(=O)N1C[C@@H](CN2CCN(c3ccccn3)CC2)[C@H](c2cccc(F)c2)C1,test,5,1,1,393141 +pos,POS-C016745,COc1cc2c(-c3ccccc3)c(C)oc2cc1/C=N/NC(N)=S,test,5,1,1,207138 +pos,POS-C016751,COc1cc2c(=O)c(-c3ccc4c(c3)OCO4)coc2cc1O[C@@H]1O[C@H](CO[C@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,test,8,1,1,398942 +pos,POS-C016755,COc1cc2c(C)c(CC(=O)N3CCOCC3)c(=O)oc2c(C=O)c1O,test,5,1,1,215873 +pos,POS-C016766,COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1O,test,6,1,1,81929 +pos,POS-C016770,COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)ncnc2cc1OCCCN1CCOCC1,test,5,1,1,402693 +pos,POS-C016772,COc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)ccnc2cc1OCCCN1CCOCC1,test,5,1,1,413735 +pos,POS-C016777,COc1cc2c(c(O)c1OC)c(=O)c1cccc(O)c1n2C,test,5,1,1,125290 +pos,POS-C016783,COc1cc2c(c(OC)c1OC)-c1c(cc(OC)c(OC)c1OC)C[C@H](C)[C@H](C)C2,test,16,1,1,371480 +pos,POS-C016795,COc1cc2c(c3oc(=O)c4c(c13)CCC4=O)[C@@H]1C=CO[C@@H]1O2,test,8,1,1,157096 +pos,POS-C016801,COc1cc2c(cc1C(C)=O)C=CC(C)(C)O2,test,8,1,1,67694 +pos,POS-C016822,COc1cc2c(cc1O)C[C@@H]1NCCc3cc(O)c(OC)c-2c31,test,5,1,1,215746 +pos,POS-C016830,COc1cc2c(cc1OC)-c1[nH]nc(Nc3cccc(F)c3)c1C2,test,16,1,1,472136 +pos,POS-C016832,COc1cc2c(cc1OC)-c1c3c(cc4c1[C@@H](C2)N(C)CC4)OCO3,test,8,1,1,285940 +pos,POS-C016834,COc1cc2c(cc1OC)-c1cc3nc4ccccc4nc3n1C(C)(C)C2,test,6,1,1,544946 +pos,POS-C016835,COc1cc2c(cc1OC)/C(=N/NC(=O)Cc1cccc3ccccc13)CCC2,test,5,1,1,365375 +pos,POS-C016843,COc1cc2c(cc1OC)C(CC(=O)O)N(Cc1cn(C)nc1C)CC2,test,8,1,1,267250 +pos,POS-C016847,COc1cc2c(cc1OC)C(NC(=O)c1n[nH]c3c1CCC3)CC2,test,5,1,1,221342 +pos,POS-C016851,COc1cc2c(cc1OC)C(c1ccc(F)cc1)N(C(=O)NC(C)C(=O)NCc1ccccn1)CC2,test,8,1,1,392625 +pos,POS-C016856,COc1cc2c(cc1OC)C1C(CC(C)C)C(=O)CCN1CC2,test,7,1,1,270915 +pos,POS-C016858,COc1cc2c(cc1OC)C1CC(c3ccccc3)CCN1CC2,test,8,1,1,542980 +pos,POS-C016860,COc1cc2c(cc1OC)C1Cc3ccc(OC)c(OC)c3CN1CC2,test,24,1,1,321017 +pos,POS-C016868,COc1cc2c(cc1OC)CCN(Cc1cnn(C(C)C)c1)CC2,test,8,1,1,270032 +pos,POS-C016870,COc1cc2c(cc1OC)CN(C(=O)CCc1c[nH]c3ccccc13)C(C(=O)O)C2,test,5,1,1,353611 +pos,POS-C016871,COc1cc2c(cc1OC)CN(C(=O)CSc1nc(C)cc(C(F)(F)F)c1C#N)CC2,test,5,1,1,308026 +pos,POS-C016875,COc1cc2c(cc1OC)CN(C(=O)[C@@H](NCc1ccncc1)C(C)(C)C)CC2,test,5,1,1,359598 +pos,POS-C016879,COc1cc2c(cc1OC)CN(C(=O)c1nc(C)cc(C)n1)CC2,test,5,1,1,221387 +pos,POS-C016880,COc1cc2c(cc1OC)CN(C(C)c1ccc(C(=O)O)o1)CC2,test,5,1,1,223136 +pos,POS-C016882,COc1cc2c(cc1OC)CN(CCc1ccc(-n3nnc(-c4cc(OC)c(OC)cc4NC(=O)c4cc(=O)c5ccccc5o4)n3)cc1)CC2,test,2,1,1,417684 +pos,POS-C016885,COc1cc2c(cc1OC)CN(Cc1cc(F)cc(F)c1)CC2,test,8,1,1,212885 +pos,POS-C016899,COc1cc2c(cc1OC)CN(c1ncnc3c1CCCC3)CC2,test,9,1,1,480493 +pos,POS-C016900,COc1cc2c(cc1OC)N1C(=O)C[C@@]34C=CC[N@+]5([O-])CC[C@H]2[C@H](CC3)[C@@]145,test,8,1,1,317780 +pos,POS-C016906,COc1cc2c(cc1OC)[C@@H]1C(=O)c3ccc4c(c3O[C@@H]1CO2)C[C@H](C(C)C)O4,test,8,1,1,354303 +pos,POS-C016907,COc1cc2c(cc1OC)[C@@H]1Cc3ccc(OC)c(OC)c3CN1CC2,test,16,1,1,321009 +pos,POS-C016910,COc1cc2c(cc1OC)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43,test,6,1,1,355852 +pos,POS-C016915,COc1cc2c(cc1OC)[C@H]1[C@@H](C)c3ccc(OC)c(OC)c3CN1CC2,test,8,1,1,342713 +pos,POS-C016922,COc1cc2c3c(c1OC)Oc1ccc(cc1)C[C@@H]1c4c(cc(OC)c(OC)c4Oc4ccc(cc4)C[C@H]3N(C)CC2)CCN1C,test,4,1,1,417823 +pos,POS-C016927,COc1cc2cc(C(=O)NCCn3cccc3)[nH]c2cc1OC,test,5,1,1,175763 +pos,POS-C016928,COc1cc2cc(C(=O)N[C@H](C(=O)O)c3ccccc3)[nH]c2c(OC)c1OC,test,5,1,1,282714 +pos,POS-C016931,COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](O)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2,test,5,1,1,400451 +pos,POS-C016940,COc1cc2ccc(=O)oc2c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O,test,5,1,1,136219 +pos,POS-C016942,COc1cc2ccc(=O)oc2cc1O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,test,5,1,1,322452 +pos,POS-C016949,COc1cc2ccccc2cc1C(=O)Nc1ccc(Cl)cn1,test,8,1,1,157361 +pos,POS-C016955,COc1cc2nc(C(=O)N3CCCCC3)cc(Nc3ccc(F)c(F)c3)c2cc1OC,test,5,1,1,351978 +pos,POS-C016956,COc1cc2nc(C)nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)c2cc1O[C@H]1CCOC1,test,8,1,1,354507 +pos,POS-C016967,COc1cc2nc(N3CCN(C(=O)[C@H]4CCCO4)CC3)nc(N)c2cc1OC,test,16,1,1,267784 +pos,POS-C016968,COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC,test,16,1,1,257422 +pos,POS-C016971,COc1cc2nc(O)c3c(C)nc(C)c(C(=O)O)c3c2cc1OC,test,13,1,2,164859 +pos,POS-C016972,COc1cc2ncc(-c3ccccc3)nc2cc1OC,test,7,1,1,461528 +pos,POS-C016979,COc1cc2nccc(Oc3ccc(NC(=O)Cc4ccc(Cl)c(C(F)(F)F)c4)cc3)c2cc1OC,test,19,1,1,383272 +pos,POS-C017001,COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCN1CC2(CC2)C2(C1)OCCO2,test,8,1,1,376951 +pos,POS-C017008,COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC(=O)N1CCN(C)C[C@H]1C,test,5,1,1,335283 +pos,POS-C017014,COc1cc2oc(-c3ccc(O)c(O)c3)c(OC)c(=O)c2c(O)c1OC,test,8,1,1,205472 +pos,POS-C017033,COc1cc2oc(=O)ccc2cc1C(OC(=O)C=C(C)C)C(O)C(C)(C)O,test,4,1,1,294124 +pos,POS-C017039,COc1cc2sc(NC(=O)c3ccco3)nc2cc1Cl,test,5,1,1,54723 +pos,POS-C017049,COc1ccc(-c2c(C(=O)N3CCCC3)nc3ccccn23)cc1,test,8,1,1,249245 +pos,POS-C017053,COc1ccc(-c2c(C)noc2NC(C)=O)cc1S(=O)(=O)N(C)c1ccc(C)cc1,test,5,1,1,316022 +pos,POS-C017064,COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O)cc3o2)cc1OC,test,15,1,1,205332 +pos,POS-C017073,COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1,test,5,1,1,403253 +pos,POS-C017083,COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)cc3o2)cc1O,test,8,1,1,399495 +pos,POS-C017086,COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1,test,8,1,1,399364 +pos,POS-C017087,COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1O,test,13,1,1,399390 +pos,POS-C017092,COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)cc1OC,test,8,1,1,482446 +pos,POS-C017123,COc1ccc(-c2cc3c4nnc(CCC(=O)NCc5ccccc5C(F)(F)F)n4ccn3n2)cc1,test,5,1,1,373913 +pos,POS-C017141,COc1ccc(-c2ccc(=O)n(CCNC(=O)COc3cc(C)c(Cl)c(C)c3)n2)cc1,test,5,1,1,353177 +pos,POS-C017143,COc1ccc(-c2ccc(=O)n(CCNC(=O)c3c(F)cccc3F)n2)cc1,test,8,1,1,276285 +pos,POS-C017150,COc1ccc(-c2ccc(CNn3cnnc3)o2)cc1Cl,test,8,1,1,59042 +pos,POS-C017161,COc1ccc(-c2cccc(F)c2NCCCn2cnc(C)c2)cc1OC,test,8,1,1,317188 +pos,POS-C017177,COc1ccc(-c2cnc(N)nc2-c2ccc(OCc3ccccc3)cc2O)cc1OC,test,8,1,1,375114 +pos,POS-C017178,COc1ccc(-c2cnc(S(=O)(=O)CC(=O)Nc3cccc(Cl)c3)n2C)cc1,test,5,1,1,478382 +pos,POS-C017195,COc1ccc(-c2coc3cc(O)ccc3c2=O)cc1,test,5,1,1,117884 +pos,POS-C017214,COc1ccc(-c2csc(Nc3cccc(C)c3C)n2)cc1,test,6,1,1,211141 +pos,POS-C017216,COc1ccc(-c2csc3nc(CNc4ccccc4C)[nH]c(=O)c23)cc1,test,8,1,1,307152 +pos,POS-C017217,COc1ccc(-c2csc3ncnc(N4CCOCC5(CCOCC5)C4)c23)cc1,test,6,1,1,339558 +pos,POS-C017222,COc1ccc(-c2nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n(Cc3ccc(C(N)=O)cc3)c2-c2ccc(OC)cc2)cc1,test,8,1,1,412247 +pos,POS-C017228,COc1ccc(-c2nc(C)c(CCNC(=O)c3cccc(Cl)c3)s2)cc1OC,test,8,1,1,310152 +pos,POS-C017230,COc1ccc(-c2nc(C)c3c(N)c(C(=O)NC4CCCCC4)sc3n2)cc1,test,5,1,1,542657 +pos,POS-C017241,COc1ccc(-c2nc(CNC(=O)c3ccc(-c4noc(C(C)C)n4)cc3)no2)cc1,test,8,1,1,333074 +pos,POS-C017244,COc1ccc(-c2nc(N)n(C(=O)c3ccccc3Cl)n2)cc1,test,8,1,1,118791 +pos,POS-C017249,COc1ccc(-c2nc(NC(=O)CS(=O)(=O)c3ccc(C)cc3)sc2C)cc1,test,8,1,1,482422 +pos,POS-C017250,COc1ccc(-c2nc(NC(=O)CSc3ccccc3)sc2CCC(=O)O)cc1,test,7,1,1,308813 +pos,POS-C017253,COc1ccc(-c2nc3c(=O)n(C)c4ccccc4c3o2)cc1,test,4,1,1,200343 +pos,POS-C017261,COc1ccc(-c2nc3cnccn3c2NCCC(=O)N2CCC3(CC2)OCCO3)cc1,test,8,1,1,492973 +pos,POS-C017283,COc1ccc(-c2nnc(CC(=O)N3CCOCC3)o2)cc1,test,8,1,1,96986 +pos,POS-C017300,COc1ccc(-c2nnc3sc(-c4cnoc4C)nn23)cc1,test,8,1,1,508935 +pos,POS-C017304,COc1ccc(-c2noc(-c3cc4ccccc4c(=O)n3C)n2)cn1,test,5,1,1,200722 +pos,POS-C017317,COc1ccc(-c2noc(CC(=O)O)c2-c2ccc(OC)cc2)cc1,test,8,1,1,244492 +pos,POS-C017323,COc1ccc(-c2noc(N3CCC(C(=O)NCCN4CCOCC4)CC3)n2)cc1OC,test,8,1,1,345918 +pos,POS-C017329,COc1ccc(-c2oc3c(CC=C(C)C)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1,test,5,1,1,412860 +pos,POS-C017343,COc1ccc(-c2oc3cc(OC)c(OC)c(O)c3c(=O)c2OC)cc1OC,test,8,1,1,538615 +pos,POS-C017347,COc1ccc(-c2oc3cc(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,test,8,1,1,399462 +pos,POS-C017349,COc1ccc(-c2oc3cc4c(c(OC)c3c(=O)c2OC)OCO4)cc1,test,8,1,1,242321 +pos,POS-C017350,COc1ccc(-c2ocnc2C(=O)NCC2CCN(CC(F)(F)F)C2)cc1,test,8,1,1,216577 +pos,POS-C017351,COc1ccc(-c2sc(NC(=O)C3CCCC3)nc2C)cc1S(=O)(=O)Nc1ccc(O)cc1,test,5,1,1,492447 +pos,POS-C017357,COc1ccc(-n2c(C)nc3ccc(NC(=O)Nc4cc(F)ccc4F)cc3c2=O)cc1,test,8,1,1,348063 +pos,POS-C017375,COc1ccc(-n2cnc3nc4c(c(-c5ccccc5)c32)CCC4)cc1,test,4,1,1,330376 +pos,POS-C017376,COc1ccc(-n2nc(-c3ccc4c(c3)CCC(C)(C)O4)cc2CC#N)cc1,test,8,1,1,546999 +pos,POS-C017377,COc1ccc(-n2nc(C(=O)O)cc2C)cc1,test,8,1,1,24381 +pos,POS-C017382,COc1ccc(-n2ncc(C(=O)N3CCN(Cc4ccccc4)CC3)c2-n2cccc2)cc1,test,8,1,1,385988 +pos,POS-C017415,COc1ccc(/C=C/C(=O)c2c(OC)cc(OC)c(CC=C(C)C)c2OC)cc1,test,8,1,1,369224 +pos,POS-C017418,COc1ccc(/C=C/C(=O)c2ccc(OC)c3c2OC(C)(C)C=C3)cc1,test,5,1,1,335092 +pos,POS-C017420,COc1ccc(/C=C/C(=O)c2ccc3c(c2O)C=CC(C)(C)O3)cc1,test,8,1,1,309747 +pos,POS-C017422,COc1ccc(/C=C/C(=O)c2ccccc2)cc1OC,test,8,1,1,165786 +pos,POS-C017428,COc1ccc(/C=C2\CN(C)C/C(=C\c3c[nH]c4ccccc34)C2=O)cc1OC,test,5,1,1,365326 +pos,POS-C017433,COc1ccc(/C=N/N=C2\SCC(=O)N2c2ccccc2)cc1,test,5,1,1,162247 +pos,POS-C017442,COc1ccc(/C=N/NC(=O)c2cc(C(C)(C)C)[nH]n2)cc1,test,5,1,1,519577 +pos,POS-C017452,COc1ccc(/C=N/n2c(C)nc3ccccc3c2=O)c(OC)c1,test,5,1,1,207397 +pos,POS-C017453,COc1ccc(Br)c(C(=O)N(CCc2cccs2)Cc2ccoc2)c1,test,5,1,1,244638 +pos,POS-C017459,COc1ccc(Br)c(C(=O)N2CCCC(Oc3ccncn3)C2)c1,test,5,1,1,169832 +pos,POS-C017463,COc1ccc(Br)c(C(=O)NCC2(O)CSCCSC2)c1,test,5,1,1,70692 +pos,POS-C017465,COc1ccc(Br)c(C(=O)NCc2ccsc2)c1,test,5,1,1,506934 +pos,POS-C017469,COc1ccc(Br)cc1C(=O)N1CCCCCC1,test,8,1,1,70654 +pos,POS-C017475,COc1ccc(Br)cc1CNC12CC3CC(CC(C3)C1)C2,test,8,1,1,230089 +pos,POS-C017478,COc1ccc(Br)cc1CNCc1ccccn1,test,8,1,1,62564 +pos,POS-C017485,COc1ccc(C(=O)/C=C/c2ccc(O)cc2)c(O)c1CC=C(C)C,test,8,1,1,487205 +pos,POS-C017493,COc1ccc(C(=O)CC(c2ccccc2)N2CCN(c3ccccc3)CC2)cc1,test,8,1,1,551080 +pos,POS-C017496,COc1ccc(C(=O)CCC(=O)O)c2ccccc12,test,3,1,1,88728 +pos,POS-C017499,COc1ccc(C(=O)COC(=O)CN2C(=O)C3CC=CCC3C2=O)cc1,test,5,1,1,251105 +pos,POS-C017500,COc1ccc(C(=O)COc2ccc3c(c2)OCO3)cc1OC,test,5,1,1,467270 +pos,POS-C017501,COc1ccc(C(=O)CS(=O)(=O)c2ccc(Br)c3ccccc23)cc1OC,test,3,1,1,276071 +pos,POS-C017515,COc1ccc(C(=O)N2CCC(Nc3ccnc(C)n3)CC2)cc1OC,test,8,1,1,535753 +pos,POS-C017529,COc1ccc(C(=O)N2CCN(C(=O)/C=C/c3ccc(Br)cc3)CC2)cc1,test,5,1,1,309962 +pos,POS-C017537,COc1ccc(C(=O)N2CCOC3CCCCC32)cc1OC,test,13,1,2,191959 +pos,POS-C017544,COc1ccc(C(=O)N2CCn3cccc3C2c2cc(OC)c(OC)c(OC)c2)cc1,test,8,1,1,367277 +pos,POS-C017556,COc1ccc(C(=O)NC(c2ccsc2)c2cccs2)cc1,test,5,1,1,162991 +pos,POS-C017577,COc1ccc(C(=O)NCCCC(=O)NC(Cc2ccccc2)C(=O)O)cc1,test,5,1,1,317980 +pos,POS-C017581,COc1ccc(C(=O)NCCn2ccnc2-c2cccnc2)cc1,test,8,1,1,473288 +pos,POS-C017589,COc1ccc(C(=O)NN(c2ccccc2)c2ccccc2)cc1,test,8,1,1,481897 +pos,POS-C017604,COc1ccc(C(=O)Nc2cccc(F)c2Cl)cc1N1CCNC1=O,test,5,1,1,161060 +pos,POS-C017609,COc1ccc(C(=O)Nc2cccnc2)cc1COc1ccccc1Br,test,8,1,1,276009 +pos,POS-C017612,COc1ccc(C(=O)Nc2nccnc2C(=O)NCc2ccc(Br)cc2)cc1,test,5,1,1,276048 +pos,POS-C017619,COc1ccc(C(=O)O)cc1-c1ccccn1,test,7,1,1,37497 +pos,POS-C017625,COc1ccc(C(=O)OC(C)CN2CCCCC2)cc1OC,test,8,1,1,195265 +pos,POS-C017633,COc1ccc(C(=O)c2ccc(C)cc2)c(O)c1,test,5,1,1,456693 +pos,POS-C017655,COc1ccc(C(C)NC(=O)c2ccc3ncsc3c2)cc1OC,test,5,1,1,210435 +pos,POS-C017682,COc1ccc(C(CNC(=O)c2ccco2)c2c[nH]c3ccccc23)cc1,test,5,1,1,331616 +pos,POS-C017704,COc1ccc(C(NC(=O)c2cn(-c3ccccc3)nn2)C(F)(F)F)cc1,test,5,1,1,201672 +pos,POS-C017705,COc1ccc(C(O)(c2ccc(OC)cc2)[C@@H]2CCCN2)cc1,test,5,1,1,535371 +pos,POS-C017706,COc1ccc(C(O)C(C)NC(C)C(O)c2ccc(OC)cc2)cc1,test,8,1,1,298530 +pos,POS-C017712,COc1ccc(C)c2sc(N(CCCN(C)C)C(=O)c3cc(C)no3)nc12,test,8,1,1,265577 +pos,POS-C017718,COc1ccc(C)cc1-n1c(SCC(=O)NCC2CCCO2)nc2c([nH]c3ccccc32)c1=O,test,8,1,1,377512 +pos,POS-C017721,COc1ccc(C)cc1-n1ccc(C(=O)O)n1,test,8,1,1,24394 +pos,POS-C017763,COc1ccc(C)nc1NC(=O)N1CC[C@@H](OC(F)F)C1,test,8,1,1,508056 +pos,POS-C017765,COc1ccc(C2(C(=O)N3CCC(N(C)C(C)=O)CC3)CCC2)cc1,test,8,1,1,298805 +pos,POS-C017766,COc1ccc(C2(C(=O)N3CCC(c4cnn(C)c4)C3)CCC2)cc1,test,8,1,1,294794 +pos,POS-C017772,COc1ccc(C2(C(=O)Nc3cc(-c4nnc(C)o4)sc3C)CC2)cc1,test,8,1,1,249535 +pos,POS-C017782,COc1ccc(C2(CNc3ncnc4[nH]ncc34)CCOCC2)cc1,test,8,1,1,474872 +pos,POS-C017783,COc1ccc(C2(NC(=O)[C@H]3C[C@@H]3C3CC3)CC2)cc1,test,5,1,1,185284 +pos,POS-C017784,COc1ccc(C2(NC(=O)c3cc(C)n(C(C)C4CC4)n3)CC2)cc1,test,8,1,1,294810 +pos,POS-C017789,COc1ccc(C23CCC(=O)C=C2N(C)CC3)cc1OC,test,7,1,1,185505 +pos,POS-C017798,COc1ccc(C2=NN(S(C)(=O)=O)C(c3cccc(C)c3)C2)cc1OC,test,5,1,1,479922 +pos,POS-C017800,COc1ccc(C2=NOC(CNC(=O)c3cn[nH]c3-c3ccncc3)C2)cc1F,test,8,1,1,277654 +pos,POS-C017803,COc1ccc(C2=Nc3ccccc3N3CCN=C23)cc1OC,test,6,1,1,207012 +pos,POS-C017806,COc1ccc(C2C(C(=O)NCc3nnnn3-c3ccccc3)CCC(=O)N2C)cc1,test,8,1,1,338538 +pos,POS-C017812,COc1ccc(C2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1O,test,6,1,1,553059 +pos,POS-C017821,COc1ccc(C2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1,test,8,1,1,399811 +pos,POS-C017827,COc1ccc(C2CC(C(F)(F)F)n3ncc(C(=O)NCCc4ccccc4)c3N2)cc1,test,8,1,1,352046 +pos,POS-C017828,COc1ccc(C2CC(c3c(O)cc(C)oc3=O)=Nc3c(C(=O)Nc4ccccc4)cnn32)cc1,test,5,1,1,495555 +pos,POS-C017831,COc1ccc(C2CC(c3ccccc3F)N3NN=NC3=N2)cc1OC,test,5,1,1,209786 +pos,POS-C017855,COc1ccc(C2CCN(C(=O)Cc3c(C)n[nH]c3C)C2)cc1,test,8,1,1,227382 +pos,POS-C017860,COc1ccc(C2CCN(C(=O)c3ccc(C(N)=O)cn3)C2)cc1,test,8,1,1,213585 +pos,POS-C017864,COc1ccc(C2CNC(=O)C2)cc1OC1CCCC1,test,5,1,1,147200 +pos,POS-C017866,COc1ccc(C2NC(=O)NC(C)=C2C(=O)OC2CCCC2C)cc1,test,5,1,1,264409 +pos,POS-C017868,COc1ccc(C2Nc3cccc(O)c3C(=O)N2Cc2ccccc2)cc1COc1ccc(NC(C)=O)cc1,test,8,1,1,498417 +pos,POS-C017876,COc1ccc(C2SCC(=O)N2Cc2cccc(OC)c2)cc1,test,7,1,1,215498 +pos,POS-C017877,COc1ccc(C2c3cc(OC)c(OC)cc3CCN2C(=O)N[C@@H](CC(C)C)C(=O)O)cc1,test,8,1,1,381135 +pos,POS-C017885,COc1ccc(CC(=O)N/N=C/c2cccc(OC)c2OC)cc1,test,8,1,1,217905 +pos,POS-C017887,COc1ccc(CC(=O)N2CC(c3cnc4ccccc4n3)C2)cc1,test,5,1,1,279993 +pos,POS-C017897,COc1ccc(CC(=O)N2CCCN(C3CCSC3)CC2)cc1OC,test,8,1,1,271320 +pos,POS-C017899,COc1ccc(CC(=O)N2CCN(c3ccc(-c4ccccc4C)nn3)CC2)cc1OC,test,8,1,1,378940 +pos,POS-C017900,COc1ccc(CC(=O)N2CCN(c3ccc(-c4nc(C)cs4)cn3)CC2)cc1OC,test,8,1,1,492631 +pos,POS-C017902,COc1ccc(CC(=O)N2CCN(c3nccn3-c3cccc(Cl)c3)CC2)cc1OC,test,7,1,1,354440 +pos,POS-C017905,COc1ccc(CC(=O)NC(C)c2ccc3ccccc3c2)cc1,test,8,1,1,542011 +pos,POS-C017921,COc1ccc(CC(=O)NCc2nc(=O)cc(C)[nH]2)cc1OC,test,8,1,1,139208 +pos,POS-C017923,COc1ccc(CC(=O)NNC(=O)Cc2ccc(OC)cc2)cc1,test,5,1,1,217915 +pos,POS-C017935,COc1ccc(CC(=O)Nc2cccc3ccccc23)cc1OC,test,5,1,1,280947 +pos,POS-C017936,COc1ccc(CC(=O)Nc2nc(C)c(C(C)=O)s2)cc1,test,8,1,1,93538 +pos,POS-C017942,COc1ccc(CC(=O)c2ccc(OC)c(OC)c2)cc1OC,test,5,1,1,219906 +pos,POS-C017954,COc1ccc(CC2C(=O)NC(C)C(=O)N(C)C3Cc4ccc(cc4)Oc4cc(ccc4OC4OC(CO)C(O)C(O)C4O)CC(C(=O)NC(C)C(=O)NC(C)C(=O)N2C)N(C)C3=O)cc1,test,8,1,1,422920 +pos,POS-C017963,COc1ccc(CCC(=O)N(c2nccc3ccccc23)[C@@H]2CCCNC2)cc1,test,7,1,1,368000 +pos,POS-C017967,COc1ccc(CCC(=O)N2CCCC(C)(C(=O)NCc3ccccc3C)C2)cc1,test,8,1,1,550769 +pos,POS-C017975,COc1ccc(CCC(=O)NCC(C)(O)c2ccccc2)cc1,test,5,1,1,535350 +pos,POS-C017991,COc1ccc(CCC(=O)Nc2ccc3c(c2)N(C(C)=O)CCC3)cc1,test,8,1,1,487805 +pos,POS-C018003,COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC,test,24,1,1,396255 +pos,POS-C018007,COc1ccc(CCN(C)CCC[C@@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC,test,13,1,1,396250 +pos,POS-C018009,COc1ccc(CCN2C(=O)C3=C(CCCC3)C2O)cc1OC,test,5,1,1,229945 +pos,POS-C018011,COc1ccc(CCN2C(=O)c3[nH]nc(-c4ccccc4O)c3C2c2ccccc2F)cc1OC,test,5,1,1,496627 +pos,POS-C018012,COc1ccc(CCN2CC3=C(C2=O)C(c2ccccc2Cl)NC(=O)N3)cc1,test,5,1,1,307834 +pos,POS-C018021,COc1ccc(CCNC(=O)C2CCN(S(=O)(=O)c3cn(C(C)C)cn3)CC2)cc1OC,test,8,1,1,346183 +pos,POS-C018023,COc1ccc(CCNC(=O)C2C[C@H]2c2ccccc2)cc1OC,test,8,1,1,291170 +pos,POS-C018035,COc1ccc(CCNC(=O)N(Cc2cc(C3CC3)n(C)n2)C2CCCC2)cc1,test,8,1,1,360115 +pos,POS-C018040,COc1ccc(CCNC(=O)NC(C)Cc2cccs2)cc1,test,8,1,1,186633 +pos,POS-C018042,COc1ccc(CCNC(=O)NC2CCCC(OC(=O)Nc3ccccc3)C2)cc1,test,8,1,1,358877 +pos,POS-C018055,COc1ccc(CCNC(=O)c2cccnc2Cl)cc1OC,test,5,1,1,462228 +pos,POS-C018067,COc1ccc(CCNc2cc(=O)oc3ccccc23)cc1OC,test,8,1,1,250937 +pos,POS-C018068,COc1ccc(CCNc2cc(C)nc3cc(-c4ccccc4OC)nn23)cc1OC,test,8,1,1,367361 +pos,POS-C018074,COc1ccc(CCNc2nccn3nc(C)cc23)cc1OC,test,8,1,1,181156 +pos,POS-C018079,COc1ccc(CCS(=O)(=O)NCC2CCN(C)CC2)cc1,test,8,1,1,154125 +pos,POS-C018097,COc1ccc(CN(C(=O)Cc2cccs2)c2cc(OC)c(OC)c(OC)c2)cc1,test,5,1,1,355405 +pos,POS-C018110,COc1ccc(CN2CC(Cn3cc(Br)cn3)C2)cc1,test,8,1,1,458576 +pos,POS-C018119,COc1ccc(CN2CCCC(c3nc4ccccc4[nH]3)C2)cc1,test,8,1,1,289328 +pos,POS-C018123,COc1ccc(CN2CCN(C(=O)NC3CCCC3)CC2)cn1,test,5,1,1,195853 +pos,POS-C018124,COc1ccc(CN2CCN(C(=O)c3c[nH]c4ccccc34)CC2)cn1,test,5,1,1,287659 +pos,POS-C018143,COc1ccc(CNC(=O)Cn2cnc(C(C)C)cc2=O)cc1,test,7,1,1,183499 +pos,POS-C018155,COc1ccc(CNC(=O)N2CCCCC2CSC(C)(C)C)cc1,test,10,1,1,272311 +pos,POS-C018164,COc1ccc(CNC(=O)NCC(c2ccco2)n2nc(C)cc2C)cc1OC,test,8,1,1,322193 +pos,POS-C018165,COc1ccc(CNC(=O)NCC2(N3CCOCC3)CCSCC2)cc1OC,test,8,1,1,301677 +pos,POS-C018167,COc1ccc(CNC(=O)NCc2ccc(-c3ccco3)o2)cc1,test,5,1,1,210988 +pos,POS-C018184,COc1ccc(CNC(=O)c2ccccc2-c2ccccc2)cc1,test,5,1,1,307597 +pos,POS-C018191,COc1ccc(CNC(=O)c2oc3c(C)c(C)ccc3c2C)cc1,test,9,1,1,285783 +pos,POS-C018192,COc1ccc(CNC(=O)c2sc3nc(C)cc(C)c3c2N)cc1,test,5,1,1,213436 +pos,POS-C018197,COc1ccc(CNCCCn2ccnc2)c(OC)c1OC,test,8,1,1,150737 +pos,POS-C018207,COc1ccc(CNc2nc(N(CCO)CCO)nc3c2ncn3C(C)C)cc1,test,5,1,1,299652 +pos,POS-C018208,COc1ccc(CNc2nc(N)c(C#N)c(-c3ccc(Cl)cc3)n2)cc1OC,test,5,1,1,277250 +pos,POS-C018209,COc1ccc(CNc2nc(N3CCC[C@H]3CO)ncc2C(=O)NCc2ncccn2)cc1Cl,test,16,1,1,355515 +pos,POS-C018214,COc1ccc(COc2cc3oc(=O)c4cc(C(C)O)ccc4c3cc2OC)cc1,test,5,1,1,364214 +pos,POS-C018233,COc1ccc(Cc2nc(=O)c3c(C)nc([C@H](CCCc4ccccc4)[C@H](C)O)n3[nH]2)cc1OC,test,8,1,1,394644 +pos,POS-C018238,COc1ccc(Cc2nn3c(-c4ccoc4C)nnc3s2)cc1,test,6,1,1,516067 +pos,POS-C018246,COc1ccc(Cl)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(NC(=O)C(C)(C)N)c2)c1,test,8,1,1,494923 +pos,POS-C018252,COc1ccc(Cl)c2sc(N3CCN(C(=O)COc4ccccc4)CC3)nc12,test,5,1,1,281419 +pos,POS-C018258,COc1ccc(Cl)cc1-c1nc(N)nc(NC2CCCCC2)n1,test,8,1,1,141469 +pos,POS-C018261,COc1ccc(Cl)cc1C(=O)N/N=C/c1ccc2c(c1)c1ccccc1n2C,test,8,1,1,328878 +pos,POS-C018272,COc1ccc(Cl)cc1C(=O)NCC(OC)c1ccco1,test,5,1,1,92425 +pos,POS-C018283,COc1ccc(Cl)cc1C(=O)Nc1nc2ccccc2[nH]1,test,8,1,1,83219 +pos,POS-C018306,COc1ccc(Cl)cc1NC(=O)N1CCCC(c2nnc(Cc3ccc(F)cc3)o2)C1,test,8,1,1,333322 +pos,POS-C018310,COc1ccc(Cl)cc1NC(=O)NCCN1c2ccccc2N(C2CC2)S1(=O)=O,test,8,1,1,479563 +pos,POS-C018311,COc1ccc(Cl)cc1NC(=O)Nc1cc(C)nc2ccccc12,test,8,1,1,203185 +pos,POS-C018314,COc1ccc(Cl)cc1NC(=O)c1cc(C2CC2)ncn1,test,5,1,1,512708 +pos,POS-C018317,COc1ccc(Cl)cc1NC(=O)c1n[nH]c2ccccc12,test,5,1,1,83214 +pos,POS-C018329,COc1ccc(Cl)cc1S(=O)(=O)NC1(c2nc(-c3ccncc3)no2)CCCCC1,test,5,1,1,538761 +pos,POS-C018331,COc1ccc(Cl)cc1S(=O)(=O)Nc1cncc(C(N)=O)c1,test,8,1,1,37863 +pos,POS-C018337,COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CN)cc1,test,5,1,1,405989 +pos,POS-C018342,COc1ccc(Cn2cc(CNC(=O)c3cccs3)nn2)cc1,test,8,1,1,128059 +pos,POS-C018343,COc1ccc(Cn2cc3c(n2)CC(C)(C)CNC3=O)cc1F,test,8,1,1,179274 +pos,POS-C018345,COc1ccc(Cn2ccc(NC(=O)N3CCOC(C)C3)n2)cc1,test,8,1,1,188424 +pos,POS-C018347,COc1ccc(Cn2ccc3ccc(C(=O)NO)cc32)cc1,test,5,1,1,164759 +pos,POS-C018351,COc1ccc(Cn2nnc(C(=O)NCc3cc(C)on3)c2C)cc1,test,5,1,1,468675 +pos,POS-C018352,COc1ccc(Cn2nnnc2N2CCCOCC2)cc1,test,5,1,1,510793 +pos,POS-C018354,COc1ccc(F)c(F)c1C(=O)c1cnc(NC2CCN(S(C)(=O)=O)CC2)nc1N,test,4,1,1,220316 +pos,POS-C018358,COc1ccc(F)cc1C(=O)NCC1CN(C)CCO1,test,8,1,1,73257 +pos,POS-C018359,COc1ccc(F)cc1C(=O)NCc1ccc(C(=O)O)cc1,test,5,1,1,120919 +pos,POS-C018360,COc1ccc(F)cc1C(=O)Nc1cccc(-c2ncn[nH]2)c1,test,8,1,1,119250 +pos,POS-C018361,COc1ccc(F)cc1C(=O)Nc1cnn(CCN2CCOCC2)c1,test,8,1,1,525436 +pos,POS-C018364,COc1ccc(F)cc1CNC(=O)N1CCC2(CCC2)CC1,test,8,1,1,189624 +pos,POS-C018374,COc1ccc(F)cc1S(=O)(=O)NCCn1ncccc1=O,test,5,1,1,451478 +pos,POS-C018386,COc1ccc(N(C)c2nc(C)nc3ccccc23)cc1,test,6,1,1,167135 +pos,POS-C018395,COc1ccc(N2C(=O)C3CC(C)=C(C)CC3C2=O)c(OC)c1,test,5,1,1,222947 +pos,POS-C018408,COc1ccc(N2CC(C(=O)O)CC2=O)cc1,test,8,1,1,449678 +pos,POS-C018420,COc1ccc(N2CCCCS2(=O)=O)cc1S(=O)(=O)N1CCN(c2ccccc2)CC1,test,8,1,1,323268 +pos,POS-C018428,COc1ccc(N2CCN(C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)CC2)nn1,test,8,1,1,295699 +pos,POS-C018429,COc1ccc(N2CCn3c2nnc(C(=O)NC(C)CCc2ccccc2)c3=O)cc1,test,8,1,1,355219 +pos,POS-C018448,COc1ccc(NC(=O)C2CCCN2C(=O)C(C)NC(=O)c2ccco2)cc1,test,5,1,1,539662 +pos,POS-C018452,COc1ccc(NC(=O)C2CCNC(=O)C2)c(N2CCN(C(C)=O)CC2)n1,test,8,1,1,531559 +pos,POS-C018460,COc1ccc(NC(=O)CCc2ccccc2)cc1NC(=O)c1ccco1,test,8,1,1,308784 +pos,POS-C018462,COc1ccc(NC(=O)CN2C(=O)C(C)(C)c3ccccc32)cc1,test,5,1,1,252747 +pos,POS-C018480,COc1ccc(NC(=O)CSc2nccn2Cc2ccc(Cl)cc2)c(OC)c1,test,8,1,1,281450 +pos,POS-C018491,COc1ccc(NC(=O)Cn2cc(OCc3ccccc3F)c(=O)cc2C)c(OC)c1,test,8,1,1,352107 +pos,POS-C018494,COc1ccc(NC(=O)Cn2ncc3c(c2=O)N(C)C(=O)CS3)c(OC)c1,test,5,1,1,172780 +pos,POS-C018503,COc1ccc(NC(=O)N2CCCN(C3CCN(Cc4ccc(F)cc4)C3=O)CC2)cc1,test,7,1,1,369324 +pos,POS-C018504,COc1ccc(NC(=O)N2CCN(Cc3nc4cc(-c5ccccc5)ccc4o3)CC2)c(OC)c1,test,8,1,1,392492 +pos,POS-C018507,COc1ccc(NC(=O)N2CCSC(c3ccccc3F)CC2)cc1OC,test,8,1,1,289046 +pos,POS-C018513,COc1ccc(NC(=O)NCC2(O)CCOCC2)c(OC)c1,test,5,1,1,110809 +pos,POS-C018531,COc1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2cccnc2)cc1Cl,test,8,1,1,331085 +pos,POS-C018541,COc1ccc(NC(=O)c2ccc(-c3ccsc3)nc2)cc1,test,5,1,1,465877 +pos,POS-C018546,COc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3)c2)cc1,test,5,1,1,306382 +pos,POS-C018555,COc1ccc(NC(=O)c2cccn2Cc2noc(C)n2)cc1,test,5,1,1,128324 +pos,POS-C018560,COc1ccc(NC(=O)c2ccco2)cc1NC(=S)NC(=O)c1cc(Cl)cc(Cl)c1OC,test,8,1,1,541231 +pos,POS-C018564,COc1ccc(NC(=O)c2cnc(N3CCN(C(C)C)CC3)nc2N)cc1,test,8,1,1,269560 +pos,POS-C018571,COc1ccc(NC(=O)c2nc(SCc3ccccc3)ncc2Cl)c(OC)c1,test,5,1,1,277172 +pos,POS-C018591,COc1ccc(NS(=O)(=O)c2cc3c(s2)CCN(C(=O)C2CC2)C3)cc1OC,test,5,1,1,259437 +pos,POS-C018592,COc1ccc(NS(=O)(=O)c2cc3n(c2)CCCN(C(C)C)C3=O)cc1Cl,test,5,1,1,223436 +pos,POS-C018602,COc1ccc(Nc2cc(C)nc3c(C)cc(Br)c(N)c23)cc1OC,test,5,1,1,251224 +pos,POS-C018604,COc1ccc(Nc2cccc(C(F)(F)F)c2)c(C(N)=O)c1,test,5,1,1,85653 +pos,POS-C018605,COc1ccc(Nc2ccn(-c3ccccc3)n2)cc1,test,8,1,1,123901 +pos,POS-C018607,COc1ccc(Nc2nc(-c3ccoc3)cs2)cc1F,test,5,1,1,508877 +pos,POS-C018617,COc1ccc(Nc2ncc(C(F)(F)F)c(NC3CC3)n2)cc1OC,test,8,1,1,130428 +pos,POS-C018634,COc1ccc(OC)c(-c2cc(C(=O)NCC3CCN(CC(F)(F)F)CC3)n(C)n2)c1,test,8,1,1,322742 +pos,POS-C018642,COc1ccc(OC)c(-c2noc(Cn3c(=O)n(C4CC4)c(=O)c4ccccc43)n2)c1,test,5,1,1,489389 +pos,POS-C018658,COc1ccc(OC)c(C2SCC(=O)N2C2CCCCC2)c1,test,8,1,1,191863 +pos,POS-C018663,COc1ccc(OC)c(CN2CCN(c3nncs3)CC2)c1,test,8,1,1,106511 +pos,POS-C018664,COc1ccc(OC)c(CNC(=O)c2[nH]c(C)c(S(=O)(=O)N3CCCC3)c2C)c1,test,8,1,1,484655 +pos,POS-C018665,COc1ccc(OC)c(CNC(=O)c2cc(-c3ccccc3)cn2C)c1,test,8,1,1,313174 +pos,POS-C018672,COc1ccc(OC)c(NC(=O)CCCCCn2nnc3ccccc3c2=O)c1,test,5,1,1,318643 +pos,POS-C018715,COc1ccc(OC)c2sc(NCCN3CCOCC3)nc12,test,8,1,1,108786 +pos,POS-C018717,COc1ccc(OC2CCN(C(=O)Nc3nc4c(OC)cccc4s3)CC2)cc1,test,8,1,1,315933 +pos,POS-C018724,COc1ccc(OCC(=O)N2CCN3CCCC3C2)cc1,test,8,1,1,148252 +pos,POS-C018735,COc1ccc(OCC(=O)Nc2ccc3c(=O)c4cccc(Cl)c4oc3c2)cc1,test,5,1,1,544351 +pos,POS-C018743,COc1ccc(OCCN2CCN(C(=O)c3cc4ccccc4[nH]3)CC2)cc1,test,8,1,1,339478 +pos,POS-C018754,COc1ccc(Oc2cnc(N)nc2-c2ccc(OCc3ccccc3)cc2O)cc1,test,5,1,1,363088 +pos,POS-C018762,COc1ccc(S(=O)(=O)C2CN(C(=O)c3ccc(-c4cccs4)cc3)C2)cc1,test,5,1,1,307680 +pos,POS-C018765,COc1ccc(S(=O)(=O)N(C(C)=O)c2ccccc2/C=C/c2cc[n+]([O-])cc2)cc1,test,5,1,1,331750 +pos,POS-C018777,COc1ccc(S(=O)(=O)N2CCC(S(=O)(=O)Cc3ccco3)C2)cc1Cl,test,5,1,1,462488 +pos,POS-C018790,COc1ccc(S(=O)(=O)N2CCN(c3ccncc3Cl)CC2)cc1,test,8,1,1,133363 +pos,POS-C018792,COc1ccc(S(=O)(=O)N2CCN=C2Cc2cccc3ccccc23)cc1OC,test,8,1,1,334233 +pos,POS-C018800,COc1ccc(S(=O)(=O)NC2(C)CCOC2C2CC2)c2ccccc12,test,5,1,1,263493 +pos,POS-C018806,COc1ccc(S(=O)(=O)NCCC(=O)NC2CCCCCCC2)cc1,test,8,1,1,532022 +pos,POS-C018817,COc1ccc(S(=O)(=O)NCc2ocnc2C)cc1,test,5,1,1,26819 +pos,POS-C018821,COc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2OC)cc1N1CCNCC1,test,8,1,1,219980 +pos,POS-C018826,COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCCN3C(=O)C(C)C)cc1C,test,8,1,1,488212 +pos,POS-C018827,COc1ccc(S(=O)(=O)Nc2cccc(N3CCCCC3=O)c2)cc1,test,8,1,1,217997 +pos,POS-C018831,COc1ccc(S(=O)(=O)Nc2ccncc2)c2ccccc12,test,8,1,1,121179 +pos,POS-C018835,COc1ccc(S(=O)(=O)c2c(N)n(CC3CCCO3)c3nc4ccccc4nc23)cc1,test,8,1,1,334674 +pos,POS-C018837,COc1ccc(S(=O)(=O)n2cc(CCC(=O)O)c3cc(OC)ccc32)cc1,test,5,1,1,251128 +pos,POS-C018838,COc1ccc(S(=O)(=O)n2cnc(C)c2)c2ccccc12,test,7,1,1,88001 +pos,POS-C018841,COc1ccc(SCC(=O)N(CCN(C)C)c2nc3c(C)cccc3s2)cc1,test,5,1,1,319966 +pos,POS-C018842,COc1ccc(SCC(=O)N2CCN(c3nc4c(F)cc(F)cc4s3)CC2)cc1,test,8,1,1,279356 +pos,POS-C018853,COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1OC,test,5,1,1,403712 +pos,POS-C018858,COc1ccc([C@@H]2OC[C@H]3O[C@H](OC)[C@H](O)[C@@H](O)[C@@H]3O2)cc1,test,5,1,1,107623 +pos,POS-C018862,COc1ccc([C@@]23Oc4cc(OC)cc(OC)c4[C@]2(O)[C@H](O)[C@H](C(N)=O)[C@H]3c2ccccc2)cc1,test,5,1,1,392149 +pos,POS-C018868,COc1ccc([C@H]2O[C@@H](c3ccc(OC)c(OC)c3)[C@H](C)[C@@H]2C)cc1OC,test,5,1,1,343889 +pos,POS-C018885,COc1ccc2[nH]cc(C3=CCNCC3)c2c1,test,5,1,1,454356 +pos,POS-C018897,COc1ccc2[nH]cc(CCNC(=O)CC3(n4cccc4)CCOCC3)c2c1,test,5,1,1,342067 +pos,POS-C018911,COc1ccc2[nH]cc(CCNC(C)=O)c2c1,test,10,1,1,45437 +pos,POS-C018912,COc1ccc2[nH]cc(CN3CCCC4(CCN(c5nc(C)cc(C)n5)CC4)C3=O)c2c1,test,5,1,1,380791 +pos,POS-C018917,COc1ccc2c(=O)c(C(=O)NCCc3ccccn3)c[nH]c2c1,test,8,1,1,207389 +pos,POS-C018920,COc1ccc2c(=O)c3c(=O)n(-c4ccc(C)cc4)c(C)nc3oc2c1,test,5,1,1,275537 +pos,POS-C018932,COc1ccc2c(=O)n(CC3CCN(c4nnc(C5CC5)s4)CC3)cnc2c1,test,8,1,1,290645 +pos,POS-C018933,COc1ccc2c(C(=O)N3CCCC(C)(OC)C3)cnn2c1,test,8,1,1,145418 +pos,POS-C018942,COc1ccc2c(C)c(CCC(=O)NC(C(=O)O)c3ccccc3)c(=O)oc2c1,test,5,1,1,333240 +pos,POS-C018947,COc1ccc2c(C)cc(=O)oc2c1O,test,8,1,1,504061 +pos,POS-C018948,COc1ccc2c(C)cc(N3CCOC(C(=O)N4CCCC4)C3)nc2c1,test,5,1,1,484369 +pos,POS-C018949,COc1ccc2c(C)nc(N=C(N)N)nc2c1,test,8,1,1,14535 +pos,POS-C018965,COc1ccc2c(c1)C(=O)N(CCc1ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc1)C(=O)C2(C)C,test,16,1,1,395070 +pos,POS-C018968,COc1ccc2c(c1)C(C(=O)N1CCNC(=O)C1c1ccccc1C)CC2,test,8,1,1,337559 +pos,POS-C018977,COc1ccc2c(c1)C=C1Cn3c-2c(C2CCCCC2)c2ccc(cc23)C(=O)NS(=O)(=O)N(C)CCOCCN(C)C1=O,test,5,1,1,498604 +pos,POS-C018981,COc1ccc2c(c1)CCC1C2=NN(C(C)=O)C1c1cccc(I)c1,test,8,1,1,279918 +pos,POS-C018989,COc1ccc2c(c1)CCN=C2Cc1ccc(OC)c(OC)c1,test,6,1,1,534554 +pos,POS-C018998,COc1ccc2c(c1)N(C[C@H](C)CN(C)C)c1ccccc1S2,test,16,1,1,264567 +pos,POS-C019005,COc1ccc2c(c1)OCCN(C(=O)c1ncc(C)cc1C)C2,test,8,1,1,217350 +pos,POS-C019007,COc1ccc2c(c1)O[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)N2,test,5,1,1,105037 +pos,POS-C019008,COc1ccc2c(c1)SCC(NNC1=Nc3ccc(OC)cc3SC1)=N2,test,5,1,1,211613 +pos,POS-C019009,COc1ccc2c(c1)[C@@H](NC(=O)c1cnc(OC)nc1)CCO2,test,5,1,1,131218 +pos,POS-C019023,COc1ccc2c(c1)n(CCN)c(=O)n2C(=O)[C@@H]1C[C@H](C)CC[C@H]1C(C)C,test,8,1,1,326393 +pos,POS-C019031,COc1ccc2c(c1OC)C(=O)OC2,test,5,1,1,933 +pos,POS-C019032,COc1ccc2c(c1OC)C(=O)OC2C1c2c(cc3c(c2OC)OCO3)CCN1C,test,5,1,1,336987 +pos,POS-C019033,COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CCN1C,test,8,1,1,336979 +pos,POS-C019047,COc1ccc2c3c([nH]c2c1)C(C)NCC3,test,4,1,1,451876 +pos,POS-C019051,COc1ccc2c3c1O[C@H]1CC(=O)C=C[C@@]31CCN(C)C2,test,8,1,1,177958 +pos,POS-C019053,COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CC[N+](C)([O-])C2,test,8,1,1,185753 +pos,POS-C019072,COc1ccc2cc(C(=O)NCC3(OCCO)CCCC3)[nH]c2c1,test,5,1,1,231218 +pos,POS-C019073,COc1ccc2cc(C(=O)N[C@@H](Cc3ccccc3)C(=O)NCc3ccco3)[nH]c2c1,test,5,1,1,364750 +pos,POS-C019077,COc1ccc2cc(C(C)C(=O)NCC3CCCO3)ccc2c1,test,8,1,1,535376 +pos,POS-C019098,COc1ccc2ccc(=O)oc2c1CC=C(C)C,test,10,1,1,94655 +pos,POS-C019102,COc1ccc2cccc(CC(=O)N3CCCCC3c3ncon3)c2c1,test,8,1,1,482748 +pos,POS-C019107,COc1ccc2ccccc2c1/C=N/NC(=O)Nc1ccccc1,test,8,1,1,533040 +pos,POS-C019117,COc1ccc2cnn(CC(=O)Nc3ccc(OCCN(C)C)cc3)c(=O)c2c1OC,test,8,1,1,546049 +pos,POS-C019118,COc1ccc2cnn(CC(=O)O)c(=O)c2c1,test,5,1,1,10859 +pos,POS-C019122,COc1ccc2nc(-c3ccc(NS(=O)(=O)c4cccc(C(F)(F)F)c4)cc3)cn2n1,test,8,1,1,274578 +pos,POS-C019137,COc1ccc2nc(Cl)c(-c3nnc4c(Cl)nc5ccccc5n34)cc2c1,test,5,1,1,532252 +pos,POS-C019142,COc1ccc2nc(NC(=O)CC3CCNCC3)sc2c1,test,5,1,1,102799 +pos,POS-C019150,COc1ccc2nc(SCc3cccc(I)c3)[nH]c2c1,test,8,1,1,85997 +pos,POS-C019151,COc1ccc2nc(SCc3ncc(C)c(OC)c3C)[nH]c2c1,test,6,1,1,523964 +pos,POS-C019164,COc1ccc2nccc(C(=O)N3Cc4ccccc4C3)c2c1,test,8,1,1,241547 +pos,POS-C019167,COc1ccc2nccc(C(=O)NCCc3ccc(F)cc3)c2c1,test,7,1,1,243443 +pos,POS-C019170,COc1ccc2nccc(C(=O)Nc3cccc(OC(F)F)c3)c2c1,test,8,1,1,199967 +pos,POS-C019178,COc1ccc2oc(-c3ccccc3)c(O)c(=O)c2c1,test,5,1,1,117929 +pos,POS-C019183,COc1ccc2oc(=O)c(-c3nc4ccccc4s3)cc2c1,test,5,1,1,156281 +pos,POS-C019196,COc1ccc2sc(N3CCCN(S(=O)(=O)C4CC4)CC3)nc2c1,test,6,1,1,463640 +pos,POS-C019199,COc1ccc2sc(NCCCN3CCCC3=O)nc2c1,test,8,1,1,102967 +pos,POS-C019204,COc1cccc(-c2cc(-c3ccccc3)nc(N)c2C#N)c1,test,6,1,1,240158 +pos,POS-C019210,COc1cccc(-c2cc(C(=O)N3CCC(Oc4ncccc4Br)C3)n(C)n2)c1,test,8,1,1,309985 +pos,POS-C019215,COc1cccc(-c2cc(C)c(=O)n(CCN3CCOCC3)n2)c1,test,8,1,1,228229 +pos,POS-C019216,COc1cccc(-c2cc(CC(=O)N3CCCCC3C)no2)c1,test,8,1,1,224483 +pos,POS-C019226,COc1cccc(-c2cc3nc(SC)n(N)c(=O)c3s2)c1,test,5,1,1,59562 +pos,POS-C019233,COc1cccc(-c2cn(CCN3CCN(C)CC3)nn2)n1,test,8,1,1,111318 +pos,POS-C019234,COc1cccc(-c2cn3c(n2)N(C(=O)C2CCCC2)CCC3)c1,test,8,1,1,480534 +pos,POS-C019238,COc1cccc(-c2csc(NC(=O)c3cn(C)nc3OC)n2)c1,test,8,1,1,128466 +pos,POS-C019247,COc1cccc(-c2nc(CC(=O)N[C@@H](Cc3ccccc3)C(=O)O)cs2)c1OC,test,8,1,1,334343 +pos,POS-C019249,COc1cccc(-c2nc(SC)nc3sc(C(=O)O)c(N)c23)c1,test,10,1,2,86108 +pos,POS-C019262,COc1cccc(-n2c(C)c(C)n3c4c(=O)[nH]c(=O)n(C)c4nc23)c1,test,5,1,1,169052 +pos,POS-C019263,COc1cccc(-n2c(SCC(=O)O)nnc2-c2ccccn2)c1,test,8,1,1,121584 +pos,POS-C019270,COc1cccc(/C=N/NC(=O)CCc2c(C)n[nH]c2C)c1OC,test,5,1,1,188662 +pos,POS-C019272,COc1cccc(/C=N/NC(=O)c2sc(N)nc2C)c1OC,test,8,1,1,67333 +pos,POS-C019275,COc1cccc(C(=O)COc2ccc(Cc3ccccc3)cc2)c1,test,4,1,1,544922 +pos,POS-C019277,COc1cccc(C(=O)CSc2nsc(SCC(=O)c3cccc(OC)c3)c2C#N)c1,test,5,1,1,329410 +pos,POS-C019290,COc1cccc(C(=O)N2CCN(C(C)C(=O)O)CC2)c1OC,test,7,1,1,148697 +pos,POS-C019297,COc1cccc(C(=O)NC(CO)CC(C)C)c1,test,8,1,1,77543 +pos,POS-C019303,COc1cccc(C(=O)NCC(=O)NC2CCC(=O)NC2C2CCCO2)c1,test,5,1,1,267339 +pos,POS-C019308,COc1cccc(C(=O)NCC(c2ccco2)S(=O)(=O)c2ccc(F)c(C)c2)c1OC,test,8,1,1,333913 +pos,POS-C019310,COc1cccc(C(=O)NCC2Cc3ccccc3CO2)c1OC,test,8,1,1,257687 +pos,POS-C019312,COc1cccc(C(=O)NCCCN2CCOC(c3ccccc3)C2)c1OC,test,8,1,1,490857 +pos,POS-C019320,COc1cccc(C(=O)NCc2ccnc(-c3cnn(C)c3)c2)c1,test,6,1,1,473194 +pos,POS-C019325,COc1cccc(C(=O)N[C@H]2C[C@@](N)(C(=O)O)[C@@H]3[C@@H](C(=O)O)[C@@H]32)c1,test,8,1,1,135293 +pos,POS-C019330,COc1cccc(C(=O)Nc2ccc(OCCN3CCOCC3)c(-c3ccnn3C)c2)c1,test,8,1,1,368972 +pos,POS-C019342,COc1cccc(C(=O)c2c(N)c(C(=O)Nc3cccc(Cl)c3C)c3ccccn23)c1,test,5,1,1,362163 +pos,POS-C019347,COc1cccc(C(CC(=O)O)NC(=O)c2ncoc2C)c1,test,5,1,1,457353 +pos,POS-C019352,COc1cccc(C(CNC(C)=O)c2c[nH]c3ccccc23)c1OC,test,5,1,1,483167 +pos,POS-C019353,COc1cccc(C(CNS(=O)(=O)c2cccc3ccccc23)N2CCOCC2)c1,test,8,1,1,547362 +pos,POS-C019364,COc1cccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2CC2CCCO2)c1,test,8,1,1,486972 +pos,POS-C019367,COc1cccc(C2CC3C(=O)C=CC2N3Cc2ccccc2)c1,test,8,1,1,541982 +pos,POS-C019375,COc1cccc(C2CN(C(=O)[C@H]3CCCC(=O)N3)CCO2)c1,test,5,1,1,187069 +pos,POS-C019383,COc1cccc(CC(=O)N2C[C@H]3C[C@@H]2CC3NS(=O)(=O)c2ccccc2)c1,test,8,1,1,317878 +pos,POS-C019395,COc1cccc(CC2(C(=O)NC3CCCCC3O)CC3CCC2C3)c1,test,8,1,1,346007 +pos,POS-C019396,COc1cccc(CC2CCCN2C(=O)Nc2ccc(-n3nc(C)cc3C)nc2)c1,test,8,1,1,492905 +pos,POS-C019404,COc1cccc(CCC(=O)N2CCNC(=O)CC2c2ccccc2)c1OC,test,5,1,1,545744 +pos,POS-C019408,COc1cccc(CCCN2C(=O)N[C@@H](Cc3cnc[nH]3)C2=O)c1,test,8,1,1,469307 +pos,POS-C019410,COc1cccc(CCNC(=O)C2(c3cccs3)CCCC2)c1,test,8,1,1,263303 +pos,POS-C019411,COc1cccc(CCNC(=O)Cc2cc(-c3ccc(F)cc3F)on2)c1,test,5,1,1,277339 +pos,POS-C019412,COc1cccc(CCNC(=O)Cn2cnc(C(C)C)cc2=O)c1,test,8,1,1,228441 +pos,POS-C019414,COc1cccc(CCNC(=O)NCc2ccc(-n3ccnc3)nc2)c1,test,5,1,1,257168 +pos,POS-C019416,COc1cccc(CCNC(=O)[C@H]2C[C@H]3OCC[C@H]3N2)c1,test,8,1,1,148197 +pos,POS-C019421,COc1cccc(CCNc2nccn3nc(C4CC4)cc23)c1,test,8,1,1,218359 +pos,POS-C019423,COc1cccc(CN(C(=O)c2cc(-c3ccc4c(c3)CCCC4)on2)C2CCS(=O)(=O)C2)c1,test,5,1,1,386281 +pos,POS-C019426,COc1cccc(CN(C)C(=O)c2ccc(C(=O)O)cn2)c1,test,5,1,1,127495 +pos,POS-C019435,COc1cccc(CNC(=O)C2(C)CCCN(C(=O)Nc3cc(OC)cc(OC)c3)C2)c1,test,8,1,1,371099 +pos,POS-C019437,COc1cccc(CNC(=O)C2(C)CCN(C(=O)Nc3ccc(C)c(Cl)c3)CC2)c1,test,5,1,1,357408 +pos,POS-C019439,COc1cccc(CNC(=O)C2CCCN(S(=O)(=O)c3cccc4nsnc34)C2)c1,test,8,1,1,287882 +pos,POS-C019454,COc1cccc(CNC(=O)c2c(Cl)cncc2Cl)n1,test,8,1,1,36385 +pos,POS-C019457,COc1cccc(CNC(=O)c2nnn(-c3ccc(F)cc3)n2)c1,test,8,1,1,120849 +pos,POS-C019463,COc1cccc(CNCc2ccco2)c1OCC(=O)NC(C)(C)C,test,8,1,1,268541 +pos,POS-C019467,COc1cccc(CNc2ncn[nH]2)c1OCc1ccc(Cl)cc1,test,8,1,1,522916 +pos,POS-C019468,COc1cccc(COc2cn(C)c(C(=O)NCCc3c[nH]c4ccccc34)cc2=O)c1,test,8,1,1,376718 +pos,POS-C019471,COc1cccc(Cc2csc(Nc3ccccn3)n2)c1,test,8,1,1,124539 +pos,POS-C019477,COc1cccc(N(C)C(=S)Oc2ccc3c(c2)CCCC3)n1,test,16,1,1,217087 +pos,POS-C019478,COc1cccc(N(C)C(=S)Oc2cccc(C(C)(C)C)c2)n1,test,8,1,1,475156 +pos,POS-C019497,COc1cccc(N2CCN(C3=Nc4c(F)cccc4[C@H](CC(=O)O)N3c3cc(C(F)(F)F)ccc3OC)CC2)c1,test,12,1,1,553330 +pos,POS-C019508,COc1cccc(N2CCN(c3ncc(Cl)cn3)CC2)c1,test,5,1,1,95315 +pos,POS-C019509,COc1cccc(N2CCN(c3nccn4nccc34)CC2)c1,test,8,1,1,177042 +pos,POS-C019514,COc1cccc(NC(=O)C2CCCN(c3nc4ccsc4c(=O)n3-c3cccc(OC)c3)C2)c1,test,8,1,1,385505 +pos,POS-C019515,COc1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4[nH]c(=O)sc4c3)CC2)c1,test,5,1,1,285117 +pos,POS-C019518,COc1cccc(NC(=O)CCC2CCN(c3cc(NC4CC4)ncn3)CC2)c1,test,7,1,1,344644 +pos,POS-C019530,COc1cccc(NC(=O)N2CCN(Cc3nnnn3-c3ccccc3)CC2)c1OC,test,5,1,1,320885 +pos,POS-C019531,COc1cccc(NC(=O)NC(=S)NC(=O)c2ccccc2)c1,test,5,1,1,516420 +pos,POS-C019539,COc1cccc(NC(=O)NCCn2ccc(C(F)(F)F)n2)c1,test,5,1,1,63585 +pos,POS-C019546,COc1cccc(NC(=O)c2cnn3c2NC2=C(C(=O)CC(C)(C)C2)C3c2ccccc2)c1,test,8,1,1,385465 +pos,POS-C019549,COc1cccc(NCC(=O)Nc2ncc(Cc3cccc(Cl)c3)s2)c1,test,8,1,1,244886 +pos,POS-C019551,COc1cccc(NCC(O)Cn2c3ccc(Br)cc3c3cc(Br)ccc32)c1,test,5,1,1,544722 +pos,POS-C019562,COc1cccc(Nc2ncnn3ccc(CN4CC[C@@H](N)[C@H](O)C4)c23)c1,test,5,1,1,266033 +pos,POS-C019565,COc1cccc(OC)c1-c1cc(C(=O)O)nn1-c1ccnc2cc(Cl)ccc12,test,8,1,1,303293 +pos,POS-C019575,COc1cccc(OC)c1C(=O)NCCS(=O)(=O)N1CCN(Cc2ccccc2)CC1,test,8,1,1,344517 +pos,POS-C019576,COc1cccc(OC)c1C(=O)NCc1ccc(-c2nc3ncccc3o2)cc1,test,8,1,1,330621 +pos,POS-C019580,COc1cccc(OC)c1C(=O)Nc1cccc(NC(=O)c2ccccc2C)c1,test,8,1,1,351066 +pos,POS-C019592,COc1cccc(OCC(O)CN2CCN(Cc3ccccc3)CC2)c1,test,8,1,1,324054 +pos,POS-C019593,COc1cccc(OCC(O)CN2CCc3ccccc3C2)c1,test,8,1,1,535398 +pos,POS-C019596,COc1cccc(OCCCN)c1-c1cc(Nc2cnc(C#N)cn2)n[nH]1,test,21,1,1,215265 +pos,POS-C019613,COc1cccc([C@@H](C)NC(=O)c2ccc(-c3ccncc3)cc2)c1,test,6,1,1,308467 +pos,POS-C019659,COc1cccc2c1c(O)c(C(=O)N(C)c1ccc(C(F)(F)F)cc1)c(=O)n2C,test,5,1,1,276376 +pos,POS-C019665,COc1cccc2cc(C(=O)N3CC(N4CCCC4)C3)oc12,test,8,1,1,180014 +pos,POS-C019677,COc1cccc2cc(C(=O)NCC(c3ccsc3)n3nc(C)cc3C)oc12,test,8,1,1,486810 +pos,POS-C019685,COc1cccc2cc(C(=O)NCc3cccnc3)c(=O)oc12,test,5,1,1,159826 +pos,POS-C019686,COc1cccc2cc(C(=O)Nc3ccc(C(=O)OC(C)C)cc3)c(=O)oc12,test,5,1,1,486158 +pos,POS-C019689,COc1cccc2cc(CNC(=O)C3(S(=O)(=O)c4ccc(Cl)cc4)CC3)oc12,test,5,1,1,277295 +pos,POS-C019691,COc1cccc2ccn(CCC(=O)NCCc3cn(C)c4ccccc34)c12,test,8,1,1,354732 +pos,POS-C019722,COc1ccccc1-c1cc(CNc2nc3cc(C)ccc3o2)on1,test,8,1,1,243683 +pos,POS-C019723,COc1ccccc1-c1cc(NC(=O)C(C(C)C)N2CCCC2=O)n[nH]1,test,8,1,1,535761 +pos,POS-C019727,COc1ccccc1-c1ccc(=O)n(C2CN(C(=O)c3ccc(N4CCCC4)nn3)C2)n1,test,8,1,1,354085 +pos,POS-C019731,COc1ccccc1-c1ccc(C(=O)NC2CCOCC2)nc1,test,8,1,1,217342 +pos,POS-C019745,COc1ccccc1-c1n[nH]c(=S)n1-c1ccc(Cl)cc1,test,5,1,1,83330 +pos,POS-C019747,COc1ccccc1-c1nc(C(=O)NC2CCCCC2)cs1,test,8,1,1,524397 +pos,POS-C019749,COc1ccccc1-c1nc(C2CCN(C(=O)c3cc4cc(Cl)ccc4[nH]3)CC2)no1,test,5,1,1,349660 +pos,POS-C019760,COc1ccccc1-c1nn(C)cc1C(=O)O,test,8,1,1,24373 +pos,POS-C019774,COc1ccccc1-c1noc(CCCC(=O)Nc2nnc(SC)s2)n1,test,3,1,1,132063 +pos,POS-C019775,COc1ccccc1-c1noc(CCc2nnc3ccc(N4CCN(Cc5ccccc5)CC4)nn23)n1,test,8,1,1,392529 +pos,POS-C019785,COc1ccccc1-n1ncc(C(=O)O)c1C,test,8,1,1,24453 +pos,POS-C019787,COc1ccccc1-n1ncc2c(C)nnc(SCC(=O)Nc3cccc(C)c3C)c21,test,4,1,1,492155 +pos,POS-C019794,COc1ccccc1/C=N/NC(=O)c1cccc(C(=O)N/N=C/c2ccccc2OC)n1,test,8,1,1,350265 +pos,POS-C019807,COc1ccccc1C(=O)N1CCn2c1cc1ccccc1c2=O,test,13,1,1,241658 +pos,POS-C019829,COc1ccccc1C(=O)NN1C(=O)C2C3C=CC(O3)C2C1=O,test,5,1,1,121273 +pos,POS-C019833,COc1ccccc1C(=O)Nc1ccc(-c2nnc(SCC(=O)Nc3ccc(C)cc3)n2C)cc1,test,8,1,1,384773 +pos,POS-C019841,COc1ccccc1C(=O)Nc1nc2c(s1)COCC2,test,8,1,1,61665 +pos,POS-C019850,COc1ccccc1C(CNC(=O)c1ccc2c(c1)OCO2)OC,test,5,1,1,215845 +pos,POS-C019852,COc1ccccc1C(CNc1ncnc2ccsc12)OC,test,8,1,1,517471 +pos,POS-C019855,COc1ccccc1C(O)(C(=O)NNc1cccc(Br)n1)c1ccccc1OC,test,5,1,1,307736 +pos,POS-C019860,COc1ccccc1C1(C(=O)NC(C)Cc2csc3ccccc23)CC1,test,8,1,1,490171 +pos,POS-C019865,COc1ccccc1C1(C(=O)NCc2nccn2-c2ccccc2)CC1,test,5,1,1,310983 +pos,POS-C019871,COc1ccccc1C1(CNC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)CCOCC1,test,5,1,1,370222 +pos,POS-C019884,COc1ccccc1CC(=O)N1CC(Oc2cc(C)oc(=O)c2)C1,test,5,1,1,215855 +pos,POS-C019897,COc1ccccc1CC(=O)Nc1ccc2c(c1)Cc1ccccc1-2,test,8,1,1,330851 +pos,POS-C019912,COc1ccccc1CCNC(=O)C1CCCc2sc(NC(=O)c3ccccc3)nc21,test,8,1,1,493869 +pos,POS-C019914,COc1ccccc1CCNC(=O)Cn1cnc(C)cc1=O,test,5,1,1,138685 +pos,POS-C019919,COc1ccccc1CCNC(=O)c1n[nH]c2c1C[C@H](C)O[C@@H]2C,test,8,1,1,228133 +pos,POS-C019924,COc1ccccc1CN(C1CC1)S(=O)(=O)c1[nH]ncc1C(=O)O,test,5,1,1,458423 +pos,POS-C019934,COc1ccccc1CNC(=O)CN1CCC(c2nc(C)n3c2CNCC3)CC1,test,8,1,1,345839 +pos,POS-C019935,COc1ccccc1CNC(=O)CSc1ccc(C)cc1,test,5,1,1,177948 +pos,POS-C019939,COc1ccccc1CNC(=O)Cn1c(N)nc(C)cc1=O,test,8,1,1,100766 +pos,POS-C019940,COc1ccccc1CNC(=O)Cn1cc(OC)c(=O)cc1C,test,8,1,1,524768 +pos,POS-C019953,COc1ccccc1CSc1nc2c(cc1C#N)CCCCC2,test,5,1,1,253393 +pos,POS-C019954,COc1ccccc1Cn1cc(C(=O)c2ccc(C)c(C)c2)c(=O)c2ccccc21,test,5,1,1,383953 +pos,POS-C019958,COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)NCc2ccccc2)cc1,test,5,1,1,334228 +pos,POS-C019986,COc1ccccc1N1CCN(C(=O)Cc2ccccc2)CC1,test,8,1,1,258810 +pos,POS-C020004,COc1ccccc1N1CCN(CCCNc2cc(=O)n(C)c(=O)n2C)CC1,test,29,1,1,300462 +pos,POS-C020006,COc1ccccc1N1CCN(CCN(C(=O)c2ccc(I)cc2)c2ccccn2)CC1,test,8,1,1,378057 +pos,POS-C020009,COc1ccccc1N1CCN(Cc2cc(C3CC3)on2)CC1,test,7,1,1,227608 +pos,POS-C020013,COc1ccccc1N1CCN(Cc2sc(C)nc2C)CC1,test,8,1,1,190786 +pos,POS-C020028,COc1ccccc1N1CCN(c2nccn(C)c2=O)CC1,test,8,1,1,519589 +pos,POS-C020039,COc1ccccc1NC(=O)CN1CCCC(N(C)c2ncccc2C(F)(F)F)C1,test,8,1,1,319578 +pos,POS-C020041,COc1ccccc1NC(=O)CSc1nnc2c(n1)C1(C)CCC2C1(C)C,test,8,1,1,293207 +pos,POS-C020049,COc1ccccc1NC(=O)N1CCCN(C(=O)c2cccc(F)c2)CC1,test,8,1,1,539203 +pos,POS-C020053,COc1ccccc1NC(=O)NCCn1nc(-c2cnccn2)cc1C1CC1,test,8,1,1,288198 +pos,POS-C020059,COc1ccccc1NC(=O)c1ccccc1Sc1ccc([N+](=O)[O-])cc1,test,8,1,1,275542 +pos,POS-C020064,COc1ccccc1NCC(=O)N/N=C/c1sccc1C,test,8,1,1,96402 +pos,POS-C020072,COc1ccccc1OCC(=O)N/N=C/c1c[nH]c2ccccc12,test,8,1,1,207402 +pos,POS-C020075,COc1ccccc1OCC(=O)N1CC2CN(c3nc4ccccc4n3C)CC2C1,test,8,1,1,356169 +pos,POS-C020077,COc1ccccc1OCC(=O)N1CCCC(Oc2ncccn2)C1,test,8,1,1,221690 +pos,POS-C020080,COc1ccccc1OCC(=O)N1CCOC(c2ccccc2)C1,test,8,1,1,257674 +pos,POS-C020081,COc1ccccc1OCC(=O)N1c2ccccc2CC1C(N)=O,test,5,1,1,210952 +pos,POS-C020082,COc1ccccc1OCC(=O)NC1CN(c2cnccn2)C1,test,5,1,1,135868 +pos,POS-C020083,COc1ccccc1OCC(=O)NCC(c1ccccc1)c1c[nH]c2ccccc12,test,5,1,1,375606 +pos,POS-C020104,COc1ccccc1OCc1nc(-c2ccc3ncn(C(C)C)c3c2)no1,test,8,1,1,283369 +pos,POS-C020106,COc1ccccc1Oc1c(NS(=O)(=O)/C=C/c2ccccc2)nc(-c2ncccn2)nc1OC,test,16,1,1,548649 +pos,POS-C020116,COc1ccccc1S(=O)(=O)N1CCC(S(=O)(=O)c2nccn2C)CC1,test,5,1,1,146071 +pos,POS-C020119,COc1ccccc1S(=O)(=O)NC(=O)[C@H]1CC1(C)C,test,5,1,1,48010 +pos,POS-C020125,COc1ccccc1[C@H](CN)NC(=O)OC(C)(C)C,test,5,1,1,511487 +pos,POS-C020135,COc1ccnc(C(=O)NC(CC2CC2)C(=O)O)c1,test,8,1,1,45610 +pos,POS-C020145,COc1ccnc(N2CCC3(CCCN(Cc4c[nH]c5ccccc45)C3=O)CC2)n1,test,24,1,1,492927 +pos,POS-C020151,COc1ccnc(N2CCN(C(C)c3nc4ccccc4o3)CC2)c1,test,8,1,1,259908 +pos,POS-C020158,COc1ccnc(N2CCN(c3nccn4nc(C)cc34)CC2)n1,test,8,1,1,518921 +pos,POS-C020159,COc1ccnc(N2CCN(c3ncnc4[nH]ccc34)CC2)n1,test,8,1,1,513757 +pos,POS-C020165,COc1ccncc1CNC(=O)N[C@@H]1C[C@H]1C1CCCCC1,test,8,1,1,194233 +pos,POS-C020169,COc1cn(C)c(C(=O)NCc2ccc(Cl)cc2)cc1=O,test,7,1,1,512893 +pos,POS-C020173,COc1cn(CC(=O)NC2CCS(=O)(=O)C2)c(C)cc1=O,test,8,1,1,49133 +pos,POS-C020175,COc1cn(CC(=O)NCCc2ccccn2)c(C)cc1=O,test,8,1,1,138667 +pos,POS-C020180,COc1cn(CC(=O)Nc2ccc(F)cc2F)c(CO)cc1=O,test,8,1,1,87280 +pos,POS-C020184,COc1cn(CC(=O)Nc2cccc(F)c2)c(CN2CCN(C(C)=O)CC2)cc1=O,test,7,1,1,319689 +pos,POS-C020193,COc1cnc(N(C)C(=O)Cc2c(Cl)cccc2Cl)nc1,test,8,1,1,453600 +pos,POS-C020205,COc1cnc(OC2CCN(C(=O)c3cccc(-n4cccn4)c3)CC2)nc1,test,8,1,1,539077 +pos,POS-C020208,COc1cnc(OC2CCN(C(=O)c3cncn3C)CC2)nc1,test,8,1,1,104084 +pos,POS-C020225,COc1cncc(OC2CCCN(C(=O)C3CC=CCC3)C2)n1,test,8,1,1,190245 +pos,POS-C020236,COc1cncnc1NC(=O)NC1(C)CCOC1,test,5,1,1,17603 +pos,POS-C020256,COc1nc(CNC(=O)C2CCCCC2)nc(N2CCCC2)n1,test,8,1,1,153827 +pos,POS-C020262,COc1nc(N)c(C#N)c(-c2ccccc2)c1-c1ccccc1,test,8,1,1,240144 +pos,POS-C020264,COc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O,test,10,1,1,16731 +pos,POS-C020271,COc1nc(OC)nc(N(C)C2CN(c3cnccn3)C2)n1,test,5,1,1,47604 +pos,POS-C020298,COc1ncc(C)cc1NC(=O)[C@H]1CCCC(=O)N1,test,10,1,1,46968 +pos,POS-C020301,COc1ncc(Cl)cc1S(=O)(=O)Nc1ccc(F)c(C#Cc2cnc(N)nc2)c1F,test,4,1,1,198262 +pos,POS-C020303,COc1ncc(F)cc1CNc1ccc(Cc2c[nH]c3ncc(C)cc23)c(F)n1,test,8,1,1,306594 +pos,POS-C020307,COc1ncc(NC(=O)c2ccc(F)cc2Cl)c(N(C)C)n1,test,16,1,2,60416 +pos,POS-C020308,COc1ncc(NC(=O)c2ccc3c(c2)OCO3)c(OC)n1,test,8,1,1,59634 +pos,POS-C020310,COc1ncc(NS(=O)(=O)Cc2ccccc2F)c(OC)n1,test,8,1,1,451483 +pos,POS-C020318,COc1nccc(C(=O)N2CCC(C(F)(F)F)c3ccccc32)n1,test,8,1,1,120426 +pos,POS-C020321,COc1nccc(C(=O)NCC2CCN(c3ccc(Cl)cc3)C2)n1,test,5,1,1,174191 +pos,POS-C020327,COc1ncccc1-c1cnn2ccc(N3CCN(C(=O)OC(C)C)CC3)nc12,test,8,1,1,293703 +pos,POS-C020333,COc1ncccc1C(=O)NCc1cccnc1-c1ccsc1,test,8,1,1,162303 +pos,POS-C020334,COc1ncccc1C(=O)NCc1ccnc(-c2ccco2)c1,test,16,1,2,466093 +pos,POS-C020356,COc1ncccc1NC(=O)CN1c2cccc3cccc(c23)S1(=O)=O,test,8,1,1,202190 +pos,POS-C020372,COc1nccnc1NS(=O)(=O)c1ccc(NC(=O)/C=C/c2ccc([N+](=O)[O-])s2)cc1,test,5,1,1,202510 +pos,POS-C020380,COc1nccnc1OC1CCN(C(=O)c2ccc(Br)o2)C1,test,5,1,1,60120 +pos,POS-C020382,COc1ncnc(N(C)C)c1NC(=O)NC1(C)CCOC1,test,8,1,1,52335 +pos,POS-C020394,COc1nn(C)cc1C(=O)N1CCCN(C2CCSC2)CC1,test,9,1,1,113888 +pos,POS-C020398,COc1nn(C)cc1C(=O)NC1CN(c2nnc(C)s2)C1,test,8,1,1,29904 +pos,POS-C020400,COc1nn(C)cc1C(=O)NCC(=O)NCc1ccc(OCc2ccccc2)cc1,test,8,1,1,490520 +pos,POS-C020410,COc1nn(C)cc1CNC(=O)C1(c2ccccc2)CC(O)C1,test,8,1,1,183305 +pos,POS-C020413,COc1nn(C)cc1Nc1nccc(-c2c[nH]c3c(NC(=O)[C@@H](C)N4CCN(C)CC4)cccc23)n1,test,4,1,1,380961 +pos,POS-C020418,COc1nscc1CN(C)C(=O)C1(C(=O)O)CC1,test,5,1,1,15917 +pos,POS-C020421,COc1oc(C2C/C(=C/C(C)=C/c3ccc([N+](=O)[O-])cc3)CO2)c(C)c(=O)c1C,test,8,1,1,336954 +pos,POS-C020433,CS(=O)(=O)C1CCN(C(=O)Cc2ccc3c(c2)CCO3)C1,test,5,1,1,104915 +pos,POS-C020439,CS(=O)(=O)C1CCN(C(=O)c2cc(-c3ccccc3)on2)C1,test,5,1,1,93732 +pos,POS-C020447,CS(=O)(=O)C1CCN(c2nc(-c3cccnc3)nc3c2CCC3)C1,test,5,1,1,524887 +pos,POS-C020459,CS(=O)(=O)CCC(N)c1nc(Cc2ccccc2)no1,test,5,1,1,47097 +pos,POS-C020465,CS(=O)(=O)CCn1ncc2cccc(Cl)c2c1=O,test,5,1,1,11245 +pos,POS-C020467,CS(=O)(=O)Cc1ccc(C(=O)Nc2cccc(-c3ncn[nH]3)c2)cc1,test,8,1,1,165266 +pos,POS-C020472,CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)N1CCOCC1)c1cccc2ccccc12,test,5,1,1,366551 +pos,POS-C020487,CS(=O)(=O)N1CCC(CNc2ncnc3[nH]ncc23)CC1,test,8,1,1,31826 +pos,POS-C020500,CS(=O)(=O)N1CCCCC1C(=O)N(Cc1ccccn1)c1nc2ccccc2s1,test,8,1,1,287861 +pos,POS-C020509,CS(=O)(=O)N1CCCc2ccc(NC(=O)COc3ccc(Cl)cc3Cl)cc21,test,5,1,1,208650 +pos,POS-C020533,CS(=O)(=O)NCCCn1nc(-c2ccc(F)cc2)ccc1=O,test,5,1,1,66104 +pos,POS-C020537,CS(=O)(=O)NCc1cn(-c2cccc(C(F)(F)F)c2)nn1,test,8,1,1,11446 +pos,POS-C020548,CS(=O)(=O)Nc1ccc(F)cc1C(=O)NC1CCOCC1,test,5,1,1,46797 +pos,POS-C020565,CS(=O)(=O)c1ccc(-c2noc(CCC3CCNC3)n2)cc1,test,5,1,1,459209 +pos,POS-C020571,CS(=O)(=O)c1ccc(C(O)CN2CCc3ccc(F)cc3C2)cc1,test,5,1,1,216948 +pos,POS-C020574,CS(=O)(=O)c1ccc(CCC(=O)N2C3C=CCC2CC3)cc1,test,8,1,1,469827 +pos,POS-C020579,CS(=O)(=O)c1ccc(F)c(C(=O)Nc2ccc(-c3nc(-c4ccccc4)n[nH]3)cc2)c1,test,6,1,1,544444 +pos,POS-C020585,CS(=O)(=O)c1ccc(NC(=O)c2cc(C#N)c(Sc3c(Cl)cncc3Cl)s2)cc1,test,4,1,1,198145 +pos,POS-C020590,CS(=O)(=O)c1ccc2c(c1)N(C(=O)c1ccc(C(F)(F)F)cn1)CCC2,test,8,1,1,161723 +pos,POS-C020592,CS(=O)(=O)c1ccc2nc(N(Cc3ccco3)C(=O)C3CCCCC3)sc2c1,test,7,1,1,287268 +pos,POS-C020596,CS(=O)(=O)c1cccc(C(=O)N(Cc2ccccc2)c2nc3c(F)cc(F)cc3s2)c1,test,5,1,1,328229 +pos,POS-C020598,CS(=O)(=O)c1cccc(CNc2nc(Nc3ccc4c(c3)CCC(=O)N4)ncc2C(F)(F)F)c1,test,6,1,1,544851 +pos,POS-C020610,CS(=O)(=O)c1ccnc(NC(=O)NCCC2CCC(F)(F)C2)c1,test,8,1,1,73069 +pos,POS-C020614,CS(=O)(=O)c1nc(C(=O)O)c2ccccn12,test,8,1,1,560007 +pos,POS-C020624,CSC1=NC(C)(C)CCC(C)(C)N1,test,16,1,1,6072 +pos,POS-C020628,CSC1CC2CCC(C1)N2C(=O)Cc1c(F)cccc1Cl,test,8,1,1,136641 +pos,POS-C020631,CSCC(C)(O)CNc1ccc(S(=O)(=O)NCC2CC2)nn1,test,8,1,1,508459 +pos,POS-C020634,CSCC1CCC(C(=O)O)(n2cc(C)cn2)CC1,test,8,1,1,51017 +pos,POS-C020639,CSCC1OC(n2cnc3c(N)ncnc32)C(O)C1O,test,8,1,1,16653 +pos,POS-C020641,CSCCC(C(=O)NCc1nnc2ccccn12)n1cccc1,test,8,1,1,140442 +pos,POS-C020643,CSCCC(C(=O)Nc1ccn2nnnc2c1)n1cccc1,test,8,1,1,67580 +pos,POS-C020667,CSCC[C@@H](NC(=O)C1COc2ccccc2O1)C(=O)Nc1nc2ccccc2[nH]1,test,8,1,1,313995 +pos,POS-C020668,CSCC[C@@H](NC(=O)COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1)C(=O)O,test,5,1,1,333250 +pos,POS-C020669,CSCC[C@@H](NC(=O)Cc1c(C)c2cc3c(-c4ccc(C)cc4)coc3cc2oc1=O)C(=O)O,test,8,1,1,384802 +pos,POS-C020670,CSCC[C@@H](NC(=O)Cc1c(C)c2cc3c(-c4ccccc4)c(C)oc3cc2oc1=O)C(=O)O,test,5,1,1,384797 +pos,POS-C020693,CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCNC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O,test,13,1,1,417472 +pos,POS-C020699,CSCC[C@H](NC(=O)c1ccc(Nc2nc(C)cc(C)n2)cc1)c1nnc2ccccn12,test,5,1,1,355361 +pos,POS-C020702,CSCC[C@H](NC(=O)c1ccc2ccn(Cc3ccccc3)c2c1)C(=O)O,test,5,1,1,313205 +pos,POS-C020704,CSC[C@H]1CN(Cc2c[nH]c3c(N)ncnc23)C[C@@H]1O,test,5,1,1,50657 +pos,POS-C020705,CSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,test,5,1,1,16643 +pos,POS-C020707,CSCc1ccc(C(=O)Nc2nnn(Cc3ccncc3)c2C)o1,test,5,1,1,517515 +pos,POS-C020710,CSCc1cnc(CNc2ccc3c(c2)CCCC(=O)N3)s1,test,5,1,1,462995 +pos,POS-C020725,CSc1ccc(CCC(=O)N2CCCC(c3cnn(C)c3)C2)cc1,test,8,1,1,267375 +pos,POS-C020730,CSc1ccc(CNC(=O)Cn2nc3c(N4CC(C)CC(C)C4)nccn3c2=O)cc1,test,8,1,1,343649 +pos,POS-C020737,CSc1ccc(OC2CCN(Cc3ccccc3)CC2)cc1,test,8,1,1,263568 +pos,POS-C020748,CSc1cccc(NC(=O)c2cc(C3CCOCC3)ncn2)c1,test,5,1,1,524181 +pos,POS-C020755,CSc1ccccc1C(=O)N1CCC(c2cccs2)CC1,test,8,1,1,524311 +pos,POS-C020762,CSc1ccccc1NC(=O)C1(c2cccs2)CCCC1,test,5,1,1,524319 +pos,POS-C020764,CSc1ccccc1NC(=O)Nc1cn(C)c2ccccc12,test,5,1,1,168563 +pos,POS-C020766,CSc1ccccc1NC(=O)c1ccc2nc(C3CC3)cn2n1,test,8,1,1,165469 +pos,POS-C020775,CSc1nc(=O)c(-c2ccccc2)n[nH]1,test,8,1,1,9564 +pos,POS-C020776,CSc1nc(=O)c(-c2ccccc2N)n[nH]1,test,8,1,1,446684 +pos,POS-C020780,CSc1nc(=O)c2c([nH]1)NC(=O)CC2c1ccc(C)cc1,test,8,1,1,90527 +pos,POS-C020781,CSc1nc(=S)n(Cc2ccccc2)c(C)c1C(C)=O,test,5,1,1,457435 +pos,POS-C020782,CSc1nc(C(F)F)cc(N2CCN(c3ccc(C#N)nc3)CC2)n1,test,5,1,1,126093 +pos,POS-C020790,CSc1nc(C)cc(N2CC(COc3cccnc3)C2)n1,test,8,1,1,101219 +pos,POS-C020804,CSc1nc(N)nc(SCC(=O)c2ccc3c(c2)OCO3)c1C#N,test,5,1,1,456053 +pos,POS-C020811,CSc1nc(O)c(Cc2ccccc2)c(=O)[nH]1,test,8,1,1,449377 +pos,POS-C020814,CSc1nc2c(c(=O)n1-c1cc(C)cc(C)c1)SC(C)C2,test,16,1,2,135356 +pos,POS-C020816,CSc1nc2c(c(=O)n1CCc1ccccc1)SC(C)C2,test,8,1,1,135378 +pos,POS-C020821,CSc1nc2ccc(NC(=O)c3ccccc3C)cc2s1,test,7,1,1,121403 +pos,POS-C020823,CSc1nc2ccc(S(=O)(=O)NCCOc3ccc(Cl)cc3)cc2s1,test,5,1,1,516234 +pos,POS-C020824,CSc1nc2ccc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc2s1,test,8,1,1,247301 +pos,POS-C020830,CSc1nc2scc(-c3ccc(Cl)cc3)c2c(=O)[nH]1,test,5,1,1,54751 +pos,POS-C020833,CSc1ncc(Br)c(N2CCCC2C(N)=O)n1,test,8,1,1,3088 +pos,POS-C020844,CSc1ncc(C)c(OCC2CCN(C3CCN(C(C)C)C3=O)CC2)n1,test,5,1,1,272349 +pos,POS-C020851,CSc1nccc(N2CCCC(NS(=O)(=O)C3CC3)C2)n1,test,7,1,1,51558 +pos,POS-C020854,CSc1nccc(N2CCN(c3ccccc3F)CC2)n1,test,7,1,1,95937 +pos,POS-C020858,CSc1nccc(SCc2ccc(Cl)cc2Cl)n1,test,5,1,1,21532 +pos,POS-C020862,CSc1ncccc1C(=O)N1CCCN(C2CCOC2)CC1,test,8,1,1,150517 +pos,POS-C020867,CSc1ncccc1C(=O)NCC1(c2ccsc2)CC1,test,8,1,1,457427 +pos,POS-C020872,CSc1nn(-c2ccccc2)c2ncnc(Nc3ccc(F)cc3)c12,test,6,1,1,200213 +pos,POS-C020874,CSc1nnc(C)c(=O)n1COC(=O)COc1ccccc1F,test,5,1,1,61320 +pos,POS-C020880,CSc1nnc(NC(=O)CSc2nnnn2C)s1,test,5,1,1,434448 +pos,POS-C020881,CSc1nnc2c(n1)OC(C1CC=C(C)CC1C)Nc1ccccc1-2,test,8,1,1,260615 +pos,POS-C020882,CSc1nnc2n1CCCN2C(=O)c1ccc(Cl)cc1,test,8,1,1,39667 +pos,POS-C020894,C[C@@H](C(=O)O)N(C)S(=O)(=O)Cc1cccc2cccnc12,test,5,1,1,66732 +pos,POS-C020895,C[C@@H](C(=O)O)N(C)S(=O)(=O)c1ccc2c(c1)CCC2,test,5,1,1,48005 +pos,POS-C020902,C[C@@H](CN1CCC(Cc2ccccc2)CC1)[C@@H](O)c1ccc(O)cc1,test,8,1,1,491025 +pos,POS-C020907,C[C@@H](CO)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H]5CC[C@]43C)[C@H]2O)CO1,test,5,1,1,424336 +pos,POS-C020911,C[C@@H](Cc1nc2c(cnn2-c2ccccc2Cl)c(=O)[nH]1)C(F)(F)F,test,5,1,1,512036 +pos,POS-C020913,C[C@@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)O,test,8,1,1,442617 +pos,POS-C020918,C[C@@H](N=C(NC#N)Nc1ccc(C#N)cc1)C(C)(C)C,test,5,1,1,103606 +pos,POS-C020922,C[C@@H](NC(=O)N1CCOC(C(N)=O)C1)c1ccc(Br)cc1,test,5,1,1,454697 +pos,POS-C020929,C[C@@H](NC(=O)c1cc2cc(F)ccc2o1)C(=O)O,test,5,1,1,21907 +pos,POS-C020932,C[C@@H](NC(=O)c1ccc2sccc2c1)C(=O)O,test,8,1,1,23288 +pos,POS-C020934,C[C@@H](NC(=O)c1ccn2cc(C(F)(F)F)nc2c1)C(=O)O,test,5,1,1,448946 +pos,POS-C020936,C[C@@H](NC(=O)c1csc2c1CCCC2)C(=O)O,test,5,1,1,28417 +pos,POS-C020944,C[C@@H](Nc1nc(N[C@H](C)C(F)(F)F)nc(-c2cccc(Cl)n2)n1)C(F)(F)F,test,6,1,1,58761 +pos,POS-C020947,C[C@@H](O)CNS(=O)(=O)c1ccc(C(C)(C)C)nc1,test,8,1,1,506370 +pos,POS-C020948,C[C@@H](O)[C@@H](C)Oc1nc(Nc2ccc(S(=N)(=O)C3CC3)cc2)ncc1C(F)(F)F,test,8,1,1,220479 +pos,POS-C020957,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)Nc4cccc(C(=O)O)c4)C3)[C@H](C)[C@H]12,test,5,1,1,339867 +pos,POS-C020967,C[C@@H](Oc1cc(NS(=O)(=O)N2CCC2)nc(SCc2cccc(F)c2F)n1)[C@@H](O)CO,test,7,1,1,223653 +pos,POS-C020969,C[C@@H](Oc1ccc2[nH]nc(/C=C/c3cnn(CCO)c3)c2c1)c1c(Cl)cncc1Cl,test,5,1,1,485929 +pos,POS-C020971,C[C@@H](Oc1cncc(-c2cnc(N)nc2)c1)c1c(Cl)ccc(F)c1Cl,test,8,1,1,157168 +pos,POS-C020972,C[C@@H]([C@@H](O)c1ccc(O)cc1)N1CCC(O)(c2ccccc2)CC1,test,8,1,1,295927 +pos,POS-C020977,C[C@@H](c1ccc2nccn2c1)n1nnc2ncc(-c3cnn(C)c3)nc21,test,16,1,1,162942 +pos,POS-C020997,C[C@@H]1CCC2C(C)(C)[C@H](O)[C@H](O)C[C@]2(C)[C@@]12Cc1c(O)cc3c(c1O2)CN(CCCC(=O)O)C3=O,test,8,1,1,396232 +pos,POS-C021001,C[C@@H]1CCC[C@H](C)N1CCCC(O)(c1ccccc1)c1ccccn1,test,16,1,1,344964 +pos,POS-C021015,C[C@@H]1CC[C@@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C,test,8,1,1,500005 +pos,POS-C021019,C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C,test,8,1,1,419181 +pos,POS-C021023,C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C,test,5,1,1,500282 +pos,POS-C021028,C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC(=O)[C@]3(C)[C@H]1[C@@H]2C,test,3,1,1,396373 +pos,POS-C021031,C[C@@H]1CC[C@@]23CC[C@]4(C)[C@@](C=CC5[C@@]6(C)CC[C@H](O)C(C)(C)C6CC[C@]54C)(OC2=O)C3[C@H]1C,test,5,1,1,407332 +pos,POS-C021036,C[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)[C@@H]2[C@]1(C)O,test,5,1,1,499811 +pos,POS-C021037,C[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5CC[C@]43C)C2[C@H]1C,test,5,1,1,424077 +pos,POS-C021050,C[C@@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)COc1ccc(Cl)cc1NC(N)=O,test,13,1,1,316817 +pos,POS-C021054,C[C@@H]1CN(Cc2cn[nH]c2-c2ccc(C#N)cc2)CCN1c1ccc(C(F)(F)F)cn1,test,8,1,1,332584 +pos,POS-C021059,C[C@@H]1CN(c2ncc(-c3cccc(Cl)c3Cl)c(N)n2)C[C@H](C)N1,test,5,1,1,136578 +pos,POS-C021062,C[C@@H]1CNCCN1C(=O)Cn1cnc2c(N)ncnc21,test,8,1,1,506150 +pos,POS-C021065,C[C@@H]1COC(Nc2ccc3ncnc(Nc4ccc(OCc5nccs5)c(Cl)c4)c3c2)=N1,test,8,1,1,330067 +pos,POS-C021068,C[C@@H]1COCCN1Cc1cn(-c2cnn(C)c2)nn1,test,8,1,1,31752 +pos,POS-C021070,C[C@@H]1COCCN1c1cc(=O)n2c(n1)N(Cc1cncc(Cl)c1)[C@@H](C(F)(F)F)CC2,test,6,1,1,254769 +pos,POS-C021081,C[C@@H]1C[C@H]2O[C@@]3(O[C@@H]2C(C)(C)O)[C@H](O)[C@@]2(C)[C@@H]4CC[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]56C[C@@]46CC[C@]2(C)[C@@H]13,test,4,1,1,415653 +pos,POS-C021084,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O,test,13,1,1,491097 +pos,POS-C021097,C[C@@H]1O[C@@H](OC2C(Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)OC(CO)C(O)C2O)[C@H](O)[C@H](O)[C@H]1O,test,8,1,1,393646 +pos,POS-C021101,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)/C=C/c3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](OC(=O)/C=C/c2ccccc2)[C@H]1O,test,2,1,1,406363 +pos,POS-C021106,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OCCc3ccc(O)c(O)c3)[C@H](OC(=O)/C=C/c3ccc(O)c(O)c3)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,test,5,1,1,403702 +pos,POS-C021121,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,test,8,1,1,412970 +pos,POS-C021122,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@H]2OC(=O)/C=C/c2ccc(O)cc2)[C@H](O)[C@H](O)[C@H]1O,test,8,1,1,420591 +pos,POS-C021138,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O,test,3,1,1,403610 +pos,POS-C021141,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](OC(=O)[C@]56CCC(C)(C)C[C@H]5C5=CCC7[C@@]8(C)C[C@H](O)[C@H](O[C@@H]9O[C@@H](C)[C@H](O)[C@@H](O)[C@H]9O)[C@@](C)(CO)C8CC[C@@]7(C)[C@]5(C)C[C@H]6O)O[C@H](C)[C@H](O)[C@@H]4O)O[C@H]3C)OC[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,test,8,1,1,500534 +pos,POS-C021153,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CCC6[C@@]7(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C7[C@H](O)C[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,test,8,1,1,424155 +pos,POS-C021181,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O,test,8,1,1,423415 +pos,POS-C021183,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,test,8,1,1,556966 +pos,POS-C021184,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O,test,8,1,1,500606 +pos,POS-C021188,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@]4(C)[C@H]5CC=C6[C@@H]7CC(C)(C)CC[C@]7(C(=O)O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O[C@@H]9O[C@@H](C)[C@H](O)[C@@H](O)[C@H]9O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)CC[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)OC[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,test,8,1,1,428380 +pos,POS-C021191,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](C(=O)O)O[C@@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC[C@]57OC[C@@]8(CCC(C)(C)CC85)[C@H](O)C[C@]76C)C4(C)C)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)O[C@H](CO)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,test,8,1,1,500585 +pos,POS-C021197,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)[C@@H](CC[C@]6(C)[C@@H]5CC=C5[C@@H]7CC(C)(C)C[C@@H](O)[C@]7(C)CC[C@]56C)[C@@]4(C)CO)O[C@H](C(=O)O)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,test,8,1,1,424052 +pos,POS-C021222,C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](OC(=O)/C=C/c2ccc(O)cc2)[C@H]1OC(=O)/C=C/c1ccc(O)cc1,test,8,1,1,499442 +pos,POS-C021228,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)cc4)oc3c2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O,test,8,1,1,394087 +pos,POS-C021235,C[C@@H]1O[C@@H](Oc2ccc(-c3coc4cc(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)ccc4c3=O)cc2)[C@H](O)[C@H](O)[C@H]1O,test,8,1,1,393311 +pos,POS-C021243,C[C@@H]1[C@H](O)[C@@H]2OC(=O)C3=C2[C@H](CCC3)[C@@]12C[C@@H](c1ccoc1)OC2=O,test,8,1,1,534184 +pos,POS-C021246,C[C@@](N)(C(=O)O)C1CCCCC1,test,5,1,1,443312 +pos,POS-C021256,C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(Cl)ncnc21,test,5,1,1,14136 +pos,POS-C021260,C[C@@]12C[C@]3(O)O[C@H](O1)[C@]1(COC(=O)c4ccccc4)[C@H]3C[C@@]12O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,test,5,1,1,358198 +pos,POS-C021263,C[C@H](C(=O)O)c1cccc(C(=O)c2ccccc2)c1,test,5,1,1,121852 +pos,POS-C021265,C[C@H](CC(=O)C[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O,test,3,1,1,553996 +pos,POS-C021271,C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,test,5,1,1,390033 +pos,POS-C021272,C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,test,8,1,1,551943 +pos,POS-C021278,C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,test,13,1,1,390323 +pos,POS-C021279,C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,test,8,1,1,390464 +pos,POS-C021316,C[C@H](NC(=O)C(C)(C)Oc1ccc(C(F)(F)F)cn1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1,test,5,1,1,391300 +pos,POS-C021318,C[C@H](NC(=O)C(Cc1c[nH]c2ccccc12)NC(N)=O)c1ccccc1,test,5,1,1,287581 +pos,POS-C021320,C[C@H](NC(=O)C1CCCCC1)C(=O)O,test,5,1,1,5774 +pos,POS-C021334,C[C@H](NC(=O)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1)c1cccs1,test,5,1,1,178308 +pos,POS-C021335,C[C@H](NC(=O)NC1CCC2CCCC2C1)c1nc2ccccc2[nH]1,test,8,1,1,268763 +pos,POS-C021338,C[C@H](NC(=O)OCc1ccccc1)c1ncc(-c2ccccc2)[nH]1,test,8,1,1,249383 +pos,POS-C021339,C[C@H](NC(=O)[C@@H](C)n1cnc2ccccc2c1=O)C(=O)NCCc1c[nH]c2ccccc12,test,8,1,1,366665 +pos,POS-C021342,C[C@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)O,test,7,1,1,413541 +pos,POS-C021351,C[C@H](NC(=O)c1ccccc1C(=O)O)c1ccccc1,test,5,1,1,125116 +pos,POS-C021352,C[C@H](NC(=O)c1ccnc2ccnn12)c1ccc(C(F)(F)F)nc1,test,8,1,1,83641 +pos,POS-C021356,C[C@H](NCc1ccc(OCc2ccccc2F)cc1)C(N)=O,test,5,1,1,174674 +pos,POS-C021381,C[C@H](Oc1ccc(Br)cc1)C(=O)Nc1cnn(CC(=O)NC2CC2)c1,test,5,1,1,468283 +pos,POS-C021383,C[C@H](Sc1nc(Cl)c2sc(N)nc2n1)c1ccccc1,test,9,1,1,36644 +pos,POS-C021384,C[C@H](c1ccc2ccc(OC3CCC(C(F)(F)F)CC3)c(C(F)(F)F)c2c1)N1C2CCC1CC(C(=O)O)C2,test,8,1,1,398986 +pos,POS-C021397,C[C@H]1CC[C@@H](C(=O)O)N1S(=O)(=O)c1ccc2c(c1)OCO2,test,5,1,1,44753 +pos,POS-C021400,C[C@H]1CC[C@@H]2N(C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](CC(=O)[C@H]5C[C@@H](O)CC[C@@]54C)[C@@H]3CC[C@@H]1[C@]2(C)O,test,8,1,1,497191 +pos,POS-C021403,C[C@H]1CC[C@@H]2N(C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](CC(=O)[C@H]5C[C@H](O)CC[C@@]54C)[C@@H]3CC[C@H]1[C@]2(C)O,test,8,1,1,497199 +pos,POS-C021415,C[C@H]1CC[C@H](O)CN1C(=O)c1nc2ccccc2cc1C1CC1,test,8,1,1,258802 +pos,POS-C021417,C[C@H]1CC[C@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C,test,3,1,1,500013 +pos,POS-C021424,C[C@H]1CN(C2COC2)C[C@H](C)N1c1ccc(N)nc1,test,8,1,1,78021 +pos,POS-C021430,C[C@H]1CN(c2ncnc3nc[nH]c23)CCN1S(C)(=O)=O,test,5,1,1,17733 +pos,POS-C021436,C[C@H]1COCCN1c1nc(NCc2cccnc2C(F)(F)F)c2cccnc2n1,test,6,1,1,533297 +pos,POS-C021446,C[C@H]1C[C@H](NC(=O)c2ccc(-c3noc(C(F)F)n3)cc2)c2ccsc2S1(=O)=O,test,5,1,1,201617 +pos,POS-C021456,C[C@H]1Cc2c(C(=O)N3CCc4[nH]nc(C(F)(F)F)c4C3)n[nH]c2[C@@H](C)O1,test,8,1,1,517596 +pos,POS-C021464,C[C@H]1NCCC[C@H]1NC(=O)c1cnc2nccn2c1,test,8,1,1,47352 +pos,POS-C021468,C[C@H]1OCCN(C(=O)c2csc(Cc3ccccc3F)n2)[C@@H]1C(N)=O,test,5,1,1,171105 +pos,POS-C021476,C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3C=C[C@]35OC[C@@]6(CCC(C)(C)C[C@H]63)[C@@H](O)C[C@]54C)[C@]2(C)CO)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O,test,5,1,1,421191 +pos,POS-C021482,C[C@H]1O[C@H](OC2[C@@H](O)[C@@H](O)C(O)[C@H](O)[C@H]2O)[C@@H](N)C[C@@H]1N=C(N)C(=O)O,test,18,1,1,79613 +pos,POS-C021489,C[C@H]1[C@H](C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12,test,6,1,1,407483 +pos,POS-C021493,C[C@H]1[C@H]2N(C(=O)CN(C)N2C(=O)NCc2ccccc2)[C@@H](Cc2ccc(OP(=O)(O)O)cc2)C(=O)N1Cc1cccc2cccnc12,test,8,1,1,412548 +pos,POS-C021495,C[C@H]1c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21,test,24,1,1,337793 +pos,POS-C021511,C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO,test,13,1,1,543405 +pos,POS-C021515,C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1C[C@H]1O[C@@H](C3CCCCC3)O[C@]12C(=O)CO,test,5,1,1,400848 +pos,POS-C021518,C[C@]12CC/C(=N\OCCN)C[C@@H]1C(=O)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12,test,8,1,1,326633 +pos,POS-C021523,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO,test,9,1,1,326271 +pos,POS-C021529,C[C@]12CCCN1CC1=NNC(=O)c3cc(F)cc4[nH]c2c1c34,test,16,1,1,516289 +pos,POS-C021543,C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)C[C@H]3O[C@]132,test,5,1,1,371445 +pos,POS-C021552,C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO,test,3,1,1,326193 +pos,POS-C021553,C[C@]12N[C@H](Cc3ccccc31)c1ccccc12,test,8,1,1,123833 +pos,POS-C021564,C[S+]([O-])CC[C@H](N)C(=O)O,test,8,1,1,426902 +pos,POS-C021566,C[S+]([O-])Cc1cccc(NC(=O)C2CCC3CCCCC3C2)c1,test,5,1,1,480946 +pos,POS-C021574,C[Se]CC[C@H](N)C(=O)O,test,5,1,1,426884 +pos,POS-C021587,Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)N1CCOCC1c1ccccc1,test,5,1,1,221595 +pos,POS-C021589,Cc1[nH]c(=O)c(C#N)c(C)c1CSc1nnc(-c2ccccc2)n1Cc1ccccc1,test,5,1,1,363324 +pos,POS-C021593,Cc1[nH]c(=O)c(C(=O)O)cc1-c1ccccc1,test,6,1,1,37457 +pos,POS-C021596,Cc1[nH]c(C(=O)N2CCC(CC(=O)NCCC3=CCCCC3)CC2)c(C)c1C,test,8,1,1,360916 +pos,POS-C021613,Cc1[nH]c2ccc(O)cc2c1CCN,test,5,1,1,504552 +pos,POS-C021626,Cc1[nH]c2ccccc2c1CC(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)c1ccccc1,test,8,1,1,392018 +pos,POS-C021628,Cc1[nH]c2ccccc2c1CCNCc1ccc(/C=C/C(=O)NO)cc1,test,8,1,1,487406 +pos,POS-C021632,Cc1[nH]c2ccccc2c1SCC(=O)Nc1ccc(F)cc1,test,5,1,1,522256 +pos,POS-C021633,Cc1[nH]ccc(=O)c1OCC(=O)Nc1ccc(C(C)C)cc1,test,8,1,1,179945 +pos,POS-C021638,Cc1[nH]cnc1CNC(=O)[C@]12CNC[C@H]1COC2,test,8,1,1,31600 +pos,POS-C021646,Cc1[nH]nc(-c2ccc(Cl)cc2)c1CC(=O)N[C@@H](Cc1ccccc1)C(=O)O,test,8,1,1,307821 +pos,POS-C021651,Cc1[nH]nc(C(F)(F)F)c1C(=O)Nc1cnn(C(C)C)c1,test,5,1,1,26476 +pos,POS-C021656,Cc1[nH]nc(C(F)F)c1NC(=O)c1cc(C2CC2)n(C(C)(C)C)n1,test,8,1,1,144935 +pos,POS-C021662,Cc1[nH]nc2cc(NC(=O)C3CCOCC3)ccc12,test,8,1,1,68660 +pos,POS-C021663,Cc1[nH]nc2cc(NC(=O)c3cccc(OC(F)F)c3)ccc12,test,8,1,1,515686 +pos,POS-C021673,Cc1[nH]ncc1-c1nnnn1-c1ccc(Br)cc1,test,5,1,1,20392 +pos,POS-C021674,Cc1[nH]ncc1C(=O)N1CCC(c2ccccc2)CC1,test,8,1,1,137681 +pos,POS-C021677,Cc1[nH]ncc1C(=O)NCC1(N2CCCCC2)CCCCC1,test,8,1,1,197053 +pos,POS-C021694,Cc1[nH]ncc1CNS(=O)(=O)N1CCCCC1C,test,5,1,1,19123 +pos,POS-C021701,Cc1c(-c2ccc(Cl)cc2)oc(=O)c(C#N)c1N1CCOCC1,test,10,1,1,161179 +pos,POS-C021710,Cc1c(-c2ccccc2)nc2ccccc2c1C(=O)N1CCCCC1,test,6,1,1,333940 +pos,POS-C021719,Cc1c(-c2nnc3sc(-c4cccnc4)nn23)oc2ccccc12,test,5,1,1,156246 +pos,POS-C021720,Cc1c(-c2nnnn2-c2ccccc2)cnn1-c1ccccc1,test,8,1,1,160286 +pos,POS-C021721,Cc1c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)C2c2ccccc2)cnn1-c1ccccc1,test,7,1,1,377422 +pos,POS-C021733,Cc1c(Br)cccc1C(=O)N1CC(Cn2ccnc2)C1,test,5,1,1,91821 +pos,POS-C021743,Cc1c(C(=O)CSc2n[nH]c(COc3ccccc3)n2)c(=O)n(-c2ccccc2)n1C,test,8,1,1,489650 +pos,POS-C021744,Cc1c(C(=O)N(C)C)sc2[nH]c(=O)n(Cc3ccccc3)c(=O)c12,test,5,1,1,168010 +pos,POS-C021749,Cc1c(C(=O)N2CC3CN(c4ccc(C(C)(C)C)nn4)CC3C2)cnn1-c1ccccc1,test,8,1,1,380188 +pos,POS-C021752,Cc1c(C(=O)N2CCC(C)CC2)c(S(=O)(=O)N2CCN(c3ccccn3)CC2)c(C)n1C,test,8,1,1,360696 +pos,POS-C021759,Cc1c(C(=O)N2CCCCC2)nnn1-c1ccc(OC(F)F)cc1,test,8,1,1,133868 +pos,POS-C021768,Cc1c(C(=O)N2CCOCC2c2ncon2)sc2cccc(F)c12,test,5,1,1,515911 +pos,POS-C021770,Cc1c(C(=O)N2C[C@@H]3C4C=CC(C4)[C@@H]3C2)nnn1-c1cnn(C)c1,test,8,1,1,525093 +pos,POS-C021772,Cc1c(C(=O)NC(C)Cc2nc3ccccc3s2)nnn1C1CCNCC1,test,5,1,1,266068 +pos,POS-C021782,Cc1c(C(=O)NC2CCC(F)(F)CC2)cnn1C1CCOCC1,test,5,1,1,150214 +pos,POS-C021790,Cc1c(C(=O)NC[C@@H](O)c2cccc(Br)c2)cnn1-c1ccc(=O)[nH]n1,test,5,1,1,163197 +pos,POS-C021793,Cc1c(C(=O)NCc2cccnc2)nnn1-c1cccc(Cl)c1,test,8,1,1,120194 +pos,POS-C021797,Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(I)cc1,test,8,1,1,332219 +pos,POS-C021805,Cc1c(C(=O)Nc2ccc(CN)cc2)ncnc1N1CCC(C#N)(c2ccccc2)CC1,test,5,1,1,494988 +pos,POS-C021809,Cc1c(C(=O)Nc2ccc(N3CCC(N4CCOCC4)CC3)c(C#N)c2)cnn1-c1ccc(Cl)cc1,test,8,1,1,392574 +pos,POS-C021810,Cc1c(C(=O)Nc2ccc(N3C[C@@H](C)O[C@@H](C)C3)nc2)cccc1-c1ccc(OC(F)(F)F)cc1,test,41,1,1,384891 +pos,POS-C021814,Cc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cn(CCO)c1-c1ccccc1C(F)(F)F,test,16,1,1,489480 +pos,POS-C021820,Cc1c(C(=O)Nc2cccnc2)nnn1-c1ccc(OC(F)F)cc1,test,8,1,1,118889 +pos,POS-C021823,Cc1c(C(=O)O)[nH]c(=O)c2ccccc12,test,5,1,1,21165 +pos,POS-C021824,Cc1c(C(=O)O)c(C(F)F)nn1C,test,5,1,1,433682 +pos,POS-C021830,Cc1c(C(=O)O)cccc1N1CCNC1=O,test,8,1,1,13404 +pos,POS-C021833,Cc1c(C(=O)O)ccn1CC1CC1,test,8,1,1,3698 +pos,POS-C021840,Cc1c(C(=O)O)cnn1-c1ccccc1,test,8,1,1,503680 +pos,POS-C021849,Cc1c(C(=O)O)cnn1C1CCOCC1,test,8,1,1,4442 +pos,POS-C021850,Cc1c(C(=O)O)cnn1CC(C)C,test,8,1,1,442446 +pos,POS-C021855,Cc1c(C(=O)O)nnn1-c1ccc(F)c(F)c1,test,8,1,1,6824 +pos,POS-C021862,Cc1c(C(=O)O)nnn1Cc1ccc(F)cc1,test,8,1,1,503501 +pos,POS-C021870,Cc1c(C(=O)OCC2CCOCC2)nnn1-c1ccc2c(c1)OCCO2,test,8,1,1,221711 +pos,POS-C021871,Cc1c(C(=O)OCc2ccccc2Cl)nnn1-c1ccccc1,test,5,1,1,158764 +pos,POS-C021878,Cc1c(C(C)NC(=O)N(C)CC2CCCCC2)cnn1C,test,8,1,1,521402 +pos,POS-C021886,Cc1c(C(NS(=O)(=O)c2ccc(Cl)s2)C(=O)O)cnn1C,test,5,1,1,12583 +pos,POS-C021900,Cc1c(C)c2ccc(OCC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)cc2oc1=O,test,8,1,1,363861 +pos,POS-C021905,Cc1c(C)n(Cc2cccnc2)c2ncn3nc(-c4cc5ccccc5cc4O)nc3c12,test,4,1,1,373823 +pos,POS-C021918,Cc1c(C2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cnn1C,test,5,1,1,539876 +pos,POS-C021920,Cc1c(CC(=O)N2CCC(S(C)(=O)=O)C2)nnn1-c1ccccc1,test,8,1,1,143866 +pos,POS-C021926,Cc1c(CC(=O)N[C@H](CCCNC(N)=O)C(=O)O)c(=O)oc2c(C)c3occ(C(C)(C)C)c3cc12,test,8,1,1,380783 +pos,POS-C021941,Cc1c(CCC(=O)NCC(=O)N[C@H](CC(C)C)C(=O)O)c(=O)oc2c(C)c(O)ccc12,test,8,1,1,343249 +pos,POS-C021944,Cc1c(CCC(=O)N[C@H](CSCc2ccccc2)C(=O)O)c(=O)oc2c(C)c(O)ccc12,test,8,1,1,366900 +pos,POS-C021947,Cc1c(CCC(=O)O)cnn1C,test,8,1,1,558418 +pos,POS-C021948,Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CCC(=O)N3)oc2ccccc12,test,8,1,1,332747 +pos,POS-C021952,Cc1c(CN2CCCC(C(=O)O)C2)cnn1C,test,13,1,1,32015 +pos,POS-C021954,Cc1c(CN2CCN(C)CC2)cc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1,test,4,1,1,492365 +pos,POS-C021957,Cc1c(CNC(=O)c2ccc(C(=O)O)o2)cnn1C,test,5,1,1,505570 +pos,POS-C021959,Cc1c(CNc2cc(C(F)(F)F)nc(-c3cccnc3)n2)cnn1C,test,8,1,1,123317 +pos,POS-C021960,Cc1c(CNc2ncnc3ccc(F)cc23)cnn1C,test,5,1,1,61342 +pos,POS-C021963,Cc1c(Cc2ccc(-n3cccn3)cc2)cc2c(c1F)CN([C@H]1COCC[C@@H]1O)C2=O,test,8,1,1,365270 +pos,POS-C021966,Cc1c(Cc2ccccc2)c(=O)oc2c(C)c(OCC(=O)N[C@@H](CC(C)C)C(=O)O)ccc12,test,8,1,1,387039 +pos,POS-C021986,Cc1c(Cl)cccc1-c1ccc(CNCc2ccccn2)o1,test,5,1,1,205662 +pos,POS-C021989,Cc1c(Cl)cccc1N1CCn2c1nc1c2c(=O)[nH]c(=O)n1C,test,7,1,1,87126 +pos,POS-C021994,Cc1c(Cl)cccc1NC(=O)c1ccc(-n2ccnc2)nn1,test,8,1,1,83423 +pos,POS-C022003,Cc1c(Cl)cncc1NC(=O)N1CCCN(C(=O)C(C)C)CC1,test,8,1,1,150177 +pos,POS-C022005,Cc1c(Cl)cnn1CC(=O)O,test,5,1,1,430079 +pos,POS-C022019,Cc1c(N2CCC3(CCO3)CC2)nn2c(C(F)(F)F)nnc2c1C,test,8,1,1,458671 +pos,POS-C022021,Cc1c(N2[C@@H]3CC[C@H]2CC(C)(O)C3)ccc(C#N)c1Cl,test,8,1,1,136659 +pos,POS-C022030,Cc1c(NC(=O)CCC2CCCC2)c(=O)n(-c2ccccc2)n1C,test,5,1,1,266972 +pos,POS-C022035,Cc1c(NC(=O)N2CC(=O)N(C)C(C)C2)noc1-c1ccccc1F,test,5,1,1,175008 +pos,POS-C022048,Cc1c(NC(=O)c2cc(C#N)cc(N(C)C)c2)n[nH]c1C1CC1,test,8,1,1,176781 +pos,POS-C022056,Cc1c(NC(=O)c2cc3cc(Br)ccc3oc2=O)c(=O)n(-c2ccccc2)n1C,test,5,1,1,485539 +pos,POS-C022061,Cc1c(NC(=O)c2cccc(Cl)c2)cccc1NC(=O)C1CC1,test,8,1,1,528468 +pos,POS-C022079,Cc1c(O)cc(CC(O)C(C)C(O)C(C)C)oc1=O,test,5,1,1,78547 +pos,POS-C022081,Cc1c(O)cccc1C(=O)NC(CSc1ccccc1)C(O)CN1CC2CCCCC2CC1C(=O)NC(C)(C)C,test,8,1,1,411602 +pos,POS-C022086,Cc1c(OCC(=O)NCc2ccccc2F)c(=O)ccn1C,test,8,1,1,130550 +pos,POS-C022089,Cc1c(OCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)ccc2c3c(c(=O)oc12)CCC3,test,5,1,1,384178 +pos,POS-C022092,Cc1c(OCC(F)(F)F)ccnc1C[S+]([O-])c1nc2ccccc2[nH]1,test,8,1,1,120496 +pos,POS-C022096,Cc1c(S(=O)(=O)N2CCN(CC(C)(C)O)CC2)c2ccccc2n1C,test,8,1,1,236139 +pos,POS-C022098,Cc1c(S(=O)(=O)N2CCc3sccc3C2C(=O)O)cnn1C,test,5,1,1,507572 +pos,POS-C022101,Cc1c(S(=O)(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)cnn1C,test,5,1,1,69525 +pos,POS-C022107,Cc1c([C@H]2OCC[C@@H]2NC(=O)c2cc(N3CCNC(=O)C3)ccn2)cnn1C,test,5,1,1,266050 +pos,POS-C022116,Cc1c[nH]c(=O)n1-c1ccc(C(=O)N2CCN(CC(=O)N3CCOCC3)CC2)cc1,test,8,1,1,323430 +pos,POS-C022122,Cc1c[nH]cc(C(=O)O)c1=O,test,8,1,1,433475 +pos,POS-C022129,Cc1cc(-c2cc(C)c(NCCCS(=O)(=O)O)c(C)c2)cc(C)c1N,test,5,1,1,268491 +pos,POS-C022131,Cc1cc(-c2cc(OC(=O)c3ccccc3)ccc2Cl)cc2nnc(Nc3ccc(OCCN4CCCC4)cc3)nc12,test,5,1,1,412326 +pos,POS-C022146,Cc1cc(-c2cccnc2)c(C#N)c(SCc2cccc(F)c2)n1,test,8,1,1,477687 +pos,POS-C022156,Cc1cc(-c2ccncc2)nn1CCNC(=O)c1cccc(C#N)c1,test,8,1,1,243952 +pos,POS-C022170,Cc1cc(-c2ncc(-c3cccnc3)cc2/C=C/c2ccccc2)cnc1-c1cccnc1,test,5,1,1,497682 +pos,POS-C022178,Cc1cc(-c2nn3c(CCc4ccccc4)nnc3s2)no1,test,5,1,1,86279 +pos,POS-C022183,Cc1cc(-c2nnc(N)nc2-c2ccc(F)cc2)cc(Cl)n1,test,8,1,1,82194 +pos,POS-C022185,Cc1cc(-c2nnc(NC(=O)c3ccc(F)cc3)o2)n(C)n1,test,5,1,1,57927 +pos,POS-C022189,Cc1cc(-c2nncc3c(C(C)(C)C)c(OCc4ncnn4C)nn23)no1,test,8,1,1,181817 +pos,POS-C022205,Cc1cc(/C=C(\C#N)C(=O)Nc2cccc(Br)c2)c(C)n1-c1ccc(C(=O)O)cc1,test,5,1,1,347986 +pos,POS-C022207,Cc1cc(/C=C2\CC/C(=C\c3cc(C)c(O)c(C)c3)C2=O)cc(C)c1O,test,5,1,1,354187 +pos,POS-C022209,Cc1cc(/C=N/NC(=O)c2ccncc2)c(C)n1-c1sc2c(c1C#N)CCCC2,test,8,1,1,333087 +pos,POS-C022221,Cc1cc(=O)[nH]cc1C(=O)N1CCCC(c2ccc(F)cc2)CC1,test,8,1,1,255241 +pos,POS-C022233,Cc1cc(=O)c(OCC(=O)NCCNc2ncccn2)co1,test,8,1,1,510198 +pos,POS-C022239,Cc1cc(=O)c(OCc2ccccc2F)cn1CC(=O)NC(C)C,test,8,1,1,474699 +pos,POS-C022242,Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C(C)(C)OC1OC(CO)C(O)C(O)C1O)C3,test,7,1,1,322403 +pos,POS-C022246,Cc1cc(=O)c2c(O)cc(O)cc2o1,test,5,1,1,8679 +pos,POS-C022249,Cc1cc(=O)c2c(O)cc(O[C@@H]3O[C@H](COC(=O)C4=CC[C@H](C(C)(C)O)CC4)[C@@H](O)[C@H](O)[C@H]3O)cc2o1,test,8,1,1,496154 +pos,POS-C022255,Cc1cc(=O)n(CC(=O)N2CCC(COc3ccc4nc(C(C)(C)C)cn4n3)CC2)cn1,test,5,1,1,547928 +pos,POS-C022262,Cc1cc(=O)n(CC(=O)NCc2cccnc2-c2cccs2)cn1,test,8,1,1,522786 +pos,POS-C022268,Cc1cc(=O)n(Cc2ccc(Cl)cc2Cl)c2ccccc12,test,5,1,1,465561 +pos,POS-C022273,Cc1cc(=O)n2nc(CN3CCc4sccc4C3)sc2n1,test,5,1,1,62124 +pos,POS-C022274,Cc1cc(=O)n2ncnc2n1CC(=O)N/N=C/c1cccs1,test,10,1,1,38951 +pos,POS-C022279,Cc1cc(=O)nc(N2CCC(NC(=O)Cc3cccs3)CC2)[nH]1,test,8,1,1,143523 +pos,POS-C022283,Cc1cc(=O)nc(SCC(=O)Nc2ccccc2C#N)[nH]1,test,5,1,1,509172 +pos,POS-C022314,Cc1cc(Br)cc(C)c1S(=O)(=O)N1CCCC(n2cncn2)C1,test,5,1,1,101833 +pos,POS-C022317,Cc1cc(Br)ccc1NC(=O)Nc1c[nH]c2ccccc12,test,5,1,1,119736 +pos,POS-C022324,Cc1cc(C#N)nc(N2CCCC2c2cccnc2)n1,test,8,1,1,91202 +pos,POS-C022352,Cc1cc(C(=O)N2CCC(O)(c3ccc(F)cc3)C2)c2ccccc2n1,test,3,1,1,541441 +pos,POS-C022356,Cc1cc(C(=O)N2CCC(S(N)(=O)=O)C2)c2[nH]ncc2c1,test,5,1,1,46064 +pos,POS-C022357,Cc1cc(C(=O)N2CCC(c3nc(-c4ccccc4)n[nH]3)CC2)c(C)[nH]1,test,5,1,1,290145 +pos,POS-C022379,Cc1cc(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)nc(C2CC2)n1,test,7,1,1,386320 +pos,POS-C022388,Cc1cc(C(=O)N2CCN(c3nc4c(S(C)(=O)=O)cccc4s3)CC2)c(C)o1,test,8,1,1,479752 +pos,POS-C022404,Cc1cc(C(=O)N2CCc3cc(F)cc(C)c3C2)c2c(C)[nH]nc2n1,test,7,1,1,248836 +pos,POS-C022410,Cc1cc(C(=O)NC(C(=O)O)c2cc(F)ccc2F)c(C)[nH]1,test,5,1,1,87254 +pos,POS-C022420,Cc1cc(C(=O)NC2(C)CCC2)c(C)n1-c1nccs1,test,8,1,1,103522 +pos,POS-C022429,Cc1cc(C(=O)NC2CCC(C(F)(F)F)CC2)co1,test,8,1,1,45238 +pos,POS-C022434,Cc1cc(C(=O)NC2CN(c3ncnc4ccsc34)C2)n(C)n1,test,8,1,1,94595 +pos,POS-C022445,Cc1cc(C(=O)NCC2(C(=O)O)CCOCC2)c(C)o1,test,5,1,1,510922 +pos,POS-C022448,Cc1cc(C(=O)NCC2CCCOC2)nn1-c1ccc(F)cc1F,test,8,1,1,174261 +pos,POS-C022453,Cc1cc(C(=O)NCCC(CCO)c2cccs2)c(C)o1,test,8,1,1,147262 +pos,POS-C022460,Cc1cc(C(=O)NCCc2ccc(C(F)(F)F)cc2)nn1C,test,8,1,1,92517 +pos,POS-C022463,Cc1cc(C(=O)NCCc2csc(-c3ccccc3)n2)n(C)n1,test,8,1,1,172793 +pos,POS-C022478,Cc1cc(C(=O)NCc2ccnc(-c3ccsc3)c2)c(C)o1,test,6,1,1,164576 +pos,POS-C022480,Cc1cc(C(=O)NCc2nc3ccccc3[nH]2)nc(C2CC2)n1,test,8,1,1,523314 +pos,POS-C022491,Cc1cc(C(=O)Nc2cc(C)nn2-c2ccccc2)nc(C2CC2)n1,test,8,1,1,250119 +pos,POS-C022502,Cc1cc(C(=O)Nc2ccc3c(c2)C(=O)NC3)nn1-c1ccc(F)cc1,test,8,1,1,240099 +pos,POS-C022510,Cc1cc(C(=O)Nc2cccc3ncccc23)nc(C2CC2)n1,test,8,1,1,528054 +pos,POS-C022512,Cc1cc(C(=O)Nc2cccnc2N(C)C)nn1C,test,8,1,1,47368 +pos,POS-C022522,Cc1cc(C(=O)Nc2nc3c(s2)CN(C)CC3)on1,test,5,1,1,26969 +pos,POS-C022530,Cc1cc(C(=O)O)c(C)n1-c1ccn(C)n1,test,5,1,1,14400 +pos,POS-C022534,Cc1cc(C(=O)O)c(C)n1C,test,5,1,1,435452 +pos,POS-C022545,Cc1cc(C(=O)O)c2[nH]ncc2c1,test,8,1,1,445477 +pos,POS-C022581,Cc1cc(C(=O)O)sc1-c1cnn(C)c1,test,8,1,1,507 +pos,POS-C022582,Cc1cc(C(=O)O)sc1CN1CCNCC1,test,8,1,1,17342 +pos,POS-C022585,Cc1cc(C(C)(C)C)cc(C)c1S(=O)(=O)N1CC(=O)Nc2ccccc21,test,5,1,1,292530 +pos,POS-C022586,Cc1cc(C(C)(C)C)cc(S(=O)(=O)Nc2ccc(C(=O)N3CCOCC3)cc2)c1C,test,5,1,1,359227 +pos,POS-C022587,Cc1cc(C(C)C)nc(N2CCC(CC(=O)O)CC2)n1,test,7,1,1,112336 +pos,POS-C022589,Cc1cc(C(C)Nc2ccccc2)c2nc(N3CCOCC3)cc(=O)n2c1,test,5,1,1,318239 +pos,POS-C022591,Cc1cc(C(F)(F)F)c2cc(C(=O)O)oc2n1,test,5,1,1,6526 +pos,POS-C022598,Cc1cc(C(F)(F)F)nc(N2CCC(c3ncc[nH]3)CC2)n1,test,4,1,1,65843 +pos,POS-C022607,Cc1cc(C(F)(F)F)nn1CC(=O)N(C)C1CCCCC1,test,8,1,1,75162 +pos,POS-C022610,Cc1cc(C(F)(F)F)nn1CC(=O)O,test,5,1,1,433193 +pos,POS-C022611,Cc1cc(C(F)(F)F)nn1CC(C)C(=O)O,test,8,1,1,439973 +pos,POS-C022632,Cc1cc(C)c(-c2cc(NC(=O)C3CCOC3)n[nH]2)cc1C,test,8,1,1,182961 +pos,POS-C022634,Cc1cc(C)c(-c2n[nH]c(C)c2C)cc1C(=O)N1CC(c2ccc(C#N)cc2)C1,test,12,1,1,365656 +pos,POS-C022638,Cc1cc(C)c(/C=C2\C(=O)Nc3ccccc32)[nH]1,test,5,1,1,87867 +pos,POS-C022640,Cc1cc(C)c(/C=N/NC(=O)c2cccc(Cl)c2)c(C)c1,test,5,1,1,467396 +pos,POS-C022646,Cc1cc(C)c(C#N)c(N2CCOC(C(=O)N3CCCCC3)C2)n1,test,8,1,1,476634 +pos,POS-C022652,Cc1cc(C)c(C(=O)Cn2cccc(-c3nc(C4CC4)no3)c2=O)cc1C,test,5,1,1,311227 +pos,POS-C022654,Cc1cc(C)c(C(=O)N2CC(S(=O)(=O)c3nncn3C)C2)c(C)c1,test,10,1,1,143984 +pos,POS-C022661,Cc1cc(C)c(C(=O)N2CCCC[C@@H]2C(=O)O)o1,test,8,1,1,47810 +pos,POS-C022672,Cc1cc(C)c(C(=O)O)c(OC2CCC2)n1,test,8,1,1,28312 +pos,POS-C022675,Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(n3ccnn3)C2)c1C,test,8,1,1,149281 +pos,POS-C022684,Cc1cc(C)c(C)c(S(=O)(=O)NCCCn2ccnc2)c1C,test,8,1,1,150557 +pos,POS-C022691,Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccc3ncsc3c2)c1C,test,8,1,1,523812 +pos,POS-C022694,Cc1cc(C)c(C)c(S(=O)(=O)Nc2cnn(C3CCOC3)c2)c1C,test,5,1,1,190429 +pos,POS-C022698,Cc1cc(C)c(CNC(=O)C2CCN(c3cnc(N4CCSCC4)nc3)CC2)c(C)c1,test,5,1,1,371918 +pos,POS-C022702,Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(N4CCN(C)CC4)nc3)cc3c2c(C)cn3C(C)C)c(=O)[nH]1,test,15,1,1,409167 +pos,POS-C022706,Cc1cc(C)c(CNc2ncnc3c2CN(C)CC3)c(=O)[nH]1,test,8,1,1,146283 +pos,POS-C022709,Cc1cc(C)c(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)c(C)c1,test,5,1,1,288728 +pos,POS-C022712,Cc1cc(C)c(NC(=O)C2CC3CCC2C3)c(C)c1,test,8,1,1,191628 +pos,POS-C022713,Cc1cc(C)c(NC(=O)C2CCCN2CCC(C)C)c(C)c1,test,16,1,1,536861 +pos,POS-C022714,Cc1cc(C)c(NC(=O)C2CCN(S(=O)(=O)c3c(C)nn(-c4ccccc4)c3C)CC2)c(C)c1,test,5,1,1,388224 +pos,POS-C022718,Cc1cc(C)c(NC(=O)CN2CCN(c3cccnn3)CC2)c(C)c1,test,8,1,1,267501 +pos,POS-C022719,Cc1cc(C)c(NC(=O)CN2CCN(c3ccnc4ccccc34)CC2)c(C)c1,test,8,1,1,368840 +pos,POS-C022736,Cc1cc(C)c(NC(=O)c2ccc(Br)o2)c(C)c1,test,8,1,1,60158 +pos,POS-C022737,Cc1cc(C)c(NC(=O)c2cnn(-c3ccccn3)c2C)c(C)c1,test,8,1,1,253736 +pos,POS-C022745,Cc1cc(C)c(S(=O)(=O)N(C)CC(=O)NC2CC2)c(C)c1,test,5,1,1,110484 +pos,POS-C022752,Cc1cc(C)c(S(=O)(=O)N2Cc3cncnc3C2)c(C)c1,test,5,1,1,96478 +pos,POS-C022767,Cc1cc(C)c2[nH]cc(C(=O)O)c(=O)c2c1,test,5,1,1,23223 +pos,POS-C022768,Cc1cc(C)c2c(-n3cccc3)c(C(=O)O)sc2n1,test,15,1,1,58039 +pos,POS-C022780,Cc1cc(C)c2c(N3CCOCC3)nc(C(=O)NCCCN3CCCCC3)nc2n1,test,8,1,1,491263 +pos,POS-C022787,Cc1cc(C)c2c(c1)[C@@H](N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1)CCCN2CC1CCC(C(=O)O)CC1,test,5,1,1,409070 +pos,POS-C022790,Cc1cc(C)c2c(n1)sc1c(=O)n(-c3cccc(C(F)(F)F)c3)nnc12,test,5,1,1,156113 +pos,POS-C022803,Cc1cc(C)c2ccc(NC3CCN(C4CCOCC4)C3)nc2n1,test,6,1,1,268860 +pos,POS-C022805,Cc1cc(C)c2nc(C)cc(C(=O)N3CCN(c4ccccn4)CC3)c2c1,test,8,1,1,490448 +pos,POS-C022808,Cc1cc(C)c2nc(N(CCn3cccn3)C(=O)C3CC3)sc2c1,test,8,1,1,219608 +pos,POS-C022814,Cc1cc(C)c2oc(-c3cc(NC(=O)c4ccco4)ccc3O)nc2c1,test,6,1,1,275526 +pos,POS-C022820,Cc1cc(C)c2sc(NC(=O)COc3ccccc3)nc2n1,test,5,1,1,124127 +pos,POS-C022823,Cc1cc(C)cc(-c2cc3ncnc(-n4ncc(C#N)c4N)c3s2)c1,test,10,1,2,201029 +pos,POS-C022824,Cc1cc(C)cc(-c2nc3n(n2)N=C(c2ccc(Cl)cc2)CS3)c1,test,3,1,1,201563 +pos,POS-C022828,Cc1cc(C)cc(-c2nnc3sc(Cc4ccc(F)cc4)nn23)c1,test,8,1,1,201940 +pos,POS-C022832,Cc1cc(C)cc(C(=O)N(NC(=O)c2ccc3c(c2C)CCCO3)C(C)(C)C)c1,test,5,1,1,370158 +pos,POS-C022834,Cc1cc(C)cc(C(=O)N2CCCC(C(=O)NCc3cccc(C4(C)NC(=O)NC4=O)c3)C2)c1,test,8,1,1,387278 +pos,POS-C022838,Cc1cc(C)cc(C(=O)NC2CCN(Cc3ccccc3)CC2)c1,test,8,1,1,321581 +pos,POS-C022843,Cc1cc(C)cc(C(=O)NCCc2nc3cccnc3n2C(C)C)c1,test,9,1,1,539936 +pos,POS-C022848,Cc1cc(C)cc(C(=O)Nc2ccccc2-c2ncn[nH]2)c1,test,8,1,1,165042 +pos,POS-C022872,Cc1cc(C)cc(NC(=O)CSc2c[nH]c3ccccc23)c1,test,8,1,1,211181 +pos,POS-C022877,Cc1cc(C)cc(NC(=O)Cn2c(C(F)(F)F)nc3ccccc32)c1,test,8,1,1,203573 +pos,POS-C022887,Cc1cc(C)cc(NC(=O)c2cccn2Cc2noc(C)n2)c1,test,5,1,1,172296 +pos,POS-C022905,Cc1cc(C)cc(OCC(=O)N2CCC(c3nnc(N)o3)CC2)c1,test,7,1,1,188541 +pos,POS-C022908,Cc1cc(C)cc(OCC(=O)NCCOc2ccc(F)cc2)c1,test,7,1,1,474344 +pos,POS-C022921,Cc1cc(C)cc(Oc2ccc(CNC(=O)[C@H](C)N)cc2C)c1,test,5,1,1,263911 +pos,POS-C022931,Cc1cc(C)n(-c2cc(N3CCN(CC(=O)N4CCC(C)CC4)CC3)ncn2)n1,test,8,1,1,326545 +pos,POS-C022949,Cc1cc(C)n(-c2ccc(C(=O)N3CCC(N4CCNC4=O)CC3)cn2)n1,test,8,1,1,266017 +pos,POS-C022952,Cc1cc(C)n(-c2ccc(C(=O)NCc3ccc(C(C)C)cc3)cn2)n1,test,6,1,1,318215 +pos,POS-C022957,Cc1cc(C)n(-c2ccc(C(=O)O)cc2F)n1,test,8,1,1,449098 +pos,POS-C022966,Cc1cc(C)n(-c2ccc(NC(=O)C3CCN(C)C3)cc2F)n1,test,5,1,1,182707 +pos,POS-C022967,Cc1cc(C)n(-c2ccc(NC(=O)N3CCSCC3)cc2F)n1,test,8,1,1,137548 +pos,POS-C022975,Cc1cc(C)n(-c2cccc(NC(=O)c3nccnc3N)c2)n1,test,7,1,1,128856 +pos,POS-C022977,Cc1cc(C)n(-c2ccnc(N3CCC(C(=O)N4CCC5(CC4)OCCO5)CC3)n2)n1,test,8,1,1,345352 +pos,POS-C022981,Cc1cc(C)n(-c2ccnc(NCc3ccc(Br)cc3)n2)n1,test,5,1,1,125347 +pos,POS-C022994,Cc1cc(C)n(-c2nc3c(c(=O)n2CC(=O)N2CCOCC2)CCCC3)n1,test,8,1,1,267737 +pos,POS-C023001,Cc1cc(C)n(-c2ncnc3sc(C)c(-c4ccccc4)c23)n1,test,6,1,1,204966 +pos,POS-C023002,Cc1cc(C)n(-c2ncnc3scc(-c4cccs4)c23)n1,test,7,1,1,84409 +pos,POS-C023022,Cc1cc(C)n(C(CNC(=O)c2cn(C)nn2)c2cccs2)n1,test,8,1,1,101402 +pos,POS-C023026,Cc1cc(C)n(CC(=O)N/N=C/c2cccc(Br)c2)n1,test,5,1,1,62727 +pos,POS-C023043,Cc1cc(C)n(CCC(=O)NCc2cccnc2Oc2ccccc2)n1,test,8,1,1,287651 +pos,POS-C023051,Cc1cc(C)n(CCNC(=O)C(C)n2nc3c(cc2=O)CCC3)n1,test,6,1,1,191304 +pos,POS-C023054,Cc1cc(C)n(CCNC(=O)c2cc(-c3ccco3)on2)n1,test,8,1,1,457552 +pos,POS-C023066,Cc1cc(C)n(Cc2ccc(C(=O)O)o2)n1,test,8,1,1,13422 +pos,POS-C023077,Cc1cc(C)n(N=Cc2ccc3ccccc3c2)c(=O)c1C#N,test,5,1,1,240164 +pos,POS-C023079,Cc1cc(C)n(S(=O)(=O)c2cc(Cl)ccc2Cl)n1,test,8,1,1,10137 +pos,POS-C023083,Cc1cc(C)n2ccc(C(=O)O)c2n1,test,6,1,1,355 +pos,POS-C023094,Cc1cc(C)n2nc(CC(=O)N3CCCC3c3ccccc3C)nc2n1,test,7,1,1,290190 +pos,POS-C023107,Cc1cc(C)nc(-c2noc(C3CCCOCC3)n2)c1,test,8,1,1,102624 +pos,POS-C023108,Cc1cc(C)nc(-n2nc(C(C)(C)C)cc2OCC(=O)N2CCN(c3ccccc3)CC2)n1,test,8,1,1,381219 +pos,POS-C023139,Cc1cc(C)nc(N2CCN(c3nsc4ccccc34)CC2)n1,test,8,1,1,177727 +pos,POS-C023165,Cc1cc(C)nc(NS(=O)(=O)c2ccc(Nc3nc(-c4c(C)nc5sccn45)cs3)cc2)n1,test,8,1,1,307553 +pos,POS-C023167,Cc1cc(C)nc(Nc2ccc(C(=O)N[C@H](CO)Cc3ccccc3)cc2)n1,test,4,1,1,338032 +pos,POS-C023169,Cc1cc(C)nc(Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)n1,test,7,1,1,188216 +pos,POS-C023172,Cc1cc(C)nc(OC2CCC(NC(=O)CCc3c(C)noc3C)CC2)n1,test,5,1,1,299309 +pos,POS-C023181,Cc1cc(C)nc(OC2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)C2)n1,test,8,1,1,170825 +pos,POS-C023196,Cc1cc(C)nc(SCc2nnc(SCC(=O)Nc3cccc(Cl)c3)n2C)n1,test,8,1,1,212766 +pos,POS-C023198,Cc1cc(C2(C(=O)O)CC2)on1,test,5,1,1,438992 +pos,POS-C023207,Cc1cc(C2CCCN2C(=O)C2CCCCCC2)on1,test,8,1,1,520961 +pos,POS-C023223,Cc1cc(CC(=O)N2CCCC(c3ccc(F)cc3)CC2)no1,test,8,1,1,220538 +pos,POS-C023225,Cc1cc(CC(=O)N[C@@H]2CC(Cn3cc(Cl)cn3)C[C@H]2O)n(C)n1,test,8,1,1,147827 +pos,POS-C023228,Cc1cc(CC(=O)O)n(C)n1,test,8,1,1,557913 +pos,POS-C023238,Cc1cc(CCNC(=O)[C@]23CCC[C@H]2NCC3)nn1C,test,8,1,1,113714 +pos,POS-C023249,Cc1cc(CN2CCC(COc3nc(C)nc(C)c3F)CC2)on1,test,5,1,1,189731 +pos,POS-C023257,Cc1cc(CN2Cc3ccccc3CC2C(=O)N2CCCC2)n[nH]1,test,8,1,1,264655 +pos,POS-C023262,Cc1cc(CNC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)on1,test,8,1,1,513662 +pos,POS-C023264,Cc1cc(CNC(=O)N2CCN(c3ccc(F)cc3Cl)CC2)n[nH]1,test,8,1,1,518599 +pos,POS-C023268,Cc1cc(CNC(=O)Nc2ccc3c(c2)OCO3)nc(N(C)C)n1,test,5,1,1,140313 +pos,POS-C023269,Cc1cc(CNC(=O)[C@@H]2C[C@H]2c2ccc(F)cc2)ncn1,test,5,1,1,462147 +pos,POS-C023272,Cc1cc(CNC(=O)c2cc3ccccc3[nH]2)n[nH]1,test,7,1,1,61834 +pos,POS-C023276,Cc1cc(CNC(C)COc2ccc(F)cc2)n[nH]1,test,8,1,1,71214 +pos,POS-C023298,Cc1cc(Cl)cc2sc(NCCN3CCOCC3)nc12,test,8,1,1,70954 +pos,POS-C023299,Cc1cc(Cl)ccc1-n1ncc2c(N3CCCCC3)ncnc21,test,6,1,1,170332 +pos,POS-C023301,Cc1cc(Cl)ccc1C(=O)NCc1ccc(C(=O)O)o1,test,5,1,1,57533 +pos,POS-C023306,Cc1cc(Cl)ccc1NC(=O)N1CCN(C2=CC3=NC(C)CN3C=N2)CC1,test,8,1,1,261391 +pos,POS-C023313,Cc1cc(Cl)ccc1OCC(=O)NCCc1nc2ccccc2[nH]1,test,8,1,1,208913 +pos,POS-C023315,Cc1cc(Cl)ccc1OCC(=O)Oc1cccc2ccccc12,test,5,1,1,532590 +pos,POS-C023316,Cc1cc(Cl)ccc1OCCCC(=O)N1CCCc2ccccc21,test,8,1,1,286240 +pos,POS-C023326,Cc1cc(F)c(Nc2ncnc3cc(OCc4ccccc4)ccc23)cc1O,test,7,1,1,544541 +pos,POS-C023337,Cc1cc(F)cc2[nH]c(C(=O)NC3(CCO)CC3)cc12,test,5,1,1,95693 +pos,POS-C023348,Cc1cc(F)ccc1Cn1cc(C(C)(C)NS(C)(=O)=O)nn1,test,8,1,1,73316 +pos,POS-C023363,Cc1cc(F)ccc1[C@H](C)n1cc(CC(O)c2ccccn2)nn1,test,8,1,1,213233 +pos,POS-C023366,Cc1cc(F)cnc1C(=O)N1CCN(c2nsc3ccccc23)CC1,test,8,1,1,528696 +pos,POS-C023370,Cc1cc(I)ccc1NC(=O)C1CC(O)CN1C(=O)Oc1ccccc1,test,5,1,1,248961 +pos,POS-C023376,Cc1cc(N(C)C)nc(CNC(=O)c2cccc(Cl)c2)n1,test,8,1,1,95307 +pos,POS-C023378,Cc1cc(N(C)C)nc(N2CCN(C(C)c3ccccc3)CC2)n1,test,8,1,1,270490 +pos,POS-C023379,Cc1cc(N(C)C)nc(N2CCN(CC(=O)N3CCOCC3)CC2)n1,test,8,1,1,526954 +pos,POS-C023381,Cc1cc(N(C)C)nc(N2CCN(c3ccc(Cl)cn3)CC2)n1,test,24,1,1,463460 +pos,POS-C023408,Cc1cc(N2C(=O)c3ccccc3C2=O)ccc1C(=O)N1CC=CCC1,test,5,1,1,305406 +pos,POS-C023409,Cc1cc(N2C3CCC2CC2(C3)CN(C)C(=O)C(C)O2)nc(C)n1,test,8,1,1,235228 +pos,POS-C023417,Cc1cc(N2CC(Oc3ccnc(C(F)(F)F)c3)C2)n2nccc2n1,test,5,1,1,120575 +pos,POS-C023424,Cc1cc(N2CC3CN(C(=O)CCC(F)(F)F)CC3C2)ncn1,test,5,1,1,102332 +pos,POS-C023428,Cc1cc(N2CC3CN(S(=O)(=O)N4CCCC4)CC3C2)ncn1,test,6,1,1,515102 +pos,POS-C023437,Cc1cc(N2CCC(CNC(=O)C3CCOC3)CC2)ccn1,test,6,1,1,194337 +pos,POS-C023441,Cc1cc(N2CCC(CO)CC2)nc(-c2cccnc2)n1,test,6,1,1,143263 +pos,POS-C023442,Cc1cc(N2CCC(COc3cc(-n4nc(C)cc4C)ncn3)CC2)n2nc(C)cc2n1,test,5,1,1,358070 +pos,POS-C023447,Cc1cc(N2CCC(Cn3cnc4cc(F)ccc4c3=O)CC2)n2nc(C)cc2n1,test,7,1,1,545254 +pos,POS-C023454,Cc1cc(N2CCC(NC(=O)C(C)Oc3ccccc3)CC2)n[nH]1,test,8,1,1,476582 +pos,POS-C023461,Cc1cc(N2CCC(Oc3ncc(Cl)cn3)CC2)nc(C)n1,test,8,1,1,98527 +pos,POS-C023479,Cc1cc(N2CCCCC2)nc(NCCNS(=O)(=O)N(C)C)n1,test,13,1,1,79922 +pos,POS-C023485,Cc1cc(N2CCN(C(=O)c3ccc(N(C)C)cc3)CC2)nc2nncn12,test,8,1,1,263191 +pos,POS-C023490,Cc1cc(N2CCN(C(=O)c3nccc4ccccc34)CC2)nc2nncn12,test,8,1,1,280747 +pos,POS-C023491,Cc1cc(N2CCN(C)CC2)nc(N2CCN(C(=O)c3ccc(Br)cc3)CC2)n1,test,7,1,1,322591 +pos,POS-C023498,Cc1cc(N2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)n(-c2ccccc2)n1,test,26,1,1,345420 +pos,POS-C023500,Cc1cc(N2CCN(c3ccc(C(=O)Nc4ccc(F)cc4)cc3)CC2)ccc1OC[C@@H]1CO[C@@](Cn2cncn2)(c2ccc(F)cc2F)C1,test,4,1,1,417699 +pos,POS-C023524,Cc1cc(N2C[C@@H](C)N[C@@H](C)C2)ncc1-c1ccc(-c2nc(=O)c3ccn(C)c3[nH]2)cc1,test,8,1,1,379079 +pos,POS-C023549,Cc1cc(NC(=O)CCCS(=O)(=O)c2ccccc2)n(C(C)C)n1,test,8,1,1,190479 +pos,POS-C023550,Cc1cc(NC(=O)CCc2ccccc2)ccc1N1CCCCC1=O,test,7,1,1,317585 +pos,POS-C023557,Cc1cc(NC(=O)CN2CCN(CC3(C)CCC3)CC2)no1,test,8,1,1,465166 +pos,POS-C023562,Cc1cc(NC(=O)COC(=O)c2cccc(NC(=O)C(F)(F)F)c2)no1,test,8,1,1,83595 +pos,POS-C023569,Cc1cc(NC(=O)CSc2nccn2-c2ccc(F)cc2)no1,test,8,1,1,85953 +pos,POS-C023573,Cc1cc(NC(=O)CSc2nnc(Cc3ccccc3)o2)no1,test,8,1,1,88506 +pos,POS-C023574,Cc1cc(NC(=O)CSc2nnc3c4ccccc4n(C(C)C)c3n2)no1,test,8,1,1,212022 +pos,POS-C023582,Cc1cc(NC(=O)Cn2nc(C(F)(F)F)cc2C2CC2)no1,test,8,1,1,39957 +pos,POS-C023591,Cc1cc(NC(=O)N2CCCC(c3ccnc(N)n3)C2)nn1-c1cccc(F)c1,test,8,1,1,286650 +pos,POS-C023596,Cc1cc(NC(=O)N2CCOCC(C)C2)nn1-c1cccc(Cl)c1,test,7,1,1,525292 +pos,POS-C023601,Cc1cc(NC(=O)NC2CC(C)(F)C2)ccc1-c1ccncc1,test,7,1,1,530116 +pos,POS-C023603,Cc1cc(NC(=O)NC2CCN(c3ccccn3)CC2)on1,test,8,1,1,103765 +pos,POS-C023605,Cc1cc(NC(=O)NCCN2CCC(O)(Cc3ccccc3)CC2)c2ccccc2n1,test,11,1,1,379935 +pos,POS-C023607,Cc1cc(NC(=O)N[C@H]2Cc3ccccc3[C@H]2C)c(N(C)C)nn1,test,8,1,1,228972 +pos,POS-C023617,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2)no1,test,5,1,1,280247 +pos,POS-C023638,Cc1cc(NC(=O)c2cccc(NC(=O)/C=C/CN(C)C)c2)ccc1Nc1nccc(-c2cccnc2)n1,test,5,1,1,402418 +pos,POS-C023640,Cc1cc(NC(=O)c2ccccc2C(F)(F)F)ccc1N1CCCCC1=O,test,8,1,1,538003 +pos,POS-C023655,Cc1cc(NC(=O)c2cscc2C)ccc1C(=O)O,test,8,1,1,59895 +pos,POS-C023658,Cc1cc(NC(=O)c2ncnc3c2CCCC3)n(-c2ccccc2)n1,test,8,1,1,250095 +pos,POS-C023664,Cc1cc(NC(CN2CCOCC2)c2ccccc2)ncn1,test,8,1,1,187432 +pos,POS-C023669,Cc1cc(NC2CCN(C3CCOCC3)C2)nc(C2CC2)n1,test,6,1,1,195806 +pos,POS-C023682,Cc1cc(NCCc2nnc(C)n2C)n2ncnc2n1,test,8,1,1,29939 +pos,POS-C023688,Cc1cc(NCc2ccccc2)cc(=O)n1Cc1ccccc1,test,8,1,1,282130 +pos,POS-C023696,Cc1cc(NS(=O)(=O)c2ccc(N)cc2)no1,test,8,1,1,1547 +pos,POS-C023705,Cc1cc(Nc2cc(N3CCN(C)CC3)nc(/C=C/c3ccccc3)n2)n[nH]1,test,12,1,1,320796 +pos,POS-C023719,Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1,test,21,1,2,497537 +pos,POS-C023722,Cc1cc(Nc2ncnc3ccc(-c4ccc(CNCCS(C)(=O)=O)o4)cc23)ccc1Oc1ccn2ncnc2c1,test,5,1,1,402170 +pos,POS-C023730,Cc1cc(O)c2c(=O)c3c(O)cccc3c(=O)oc2c1,test,5,1,1,81676 +pos,POS-C023746,Cc1cc(OC(C)C(=O)N/N=C/CC(C)c2ccccc2)ccc1Cl,test,5,1,1,288733 +pos,POS-C023753,Cc1cc(OC2CCCN(C(=O)c3ccccc3SC(F)F)C2)nc(C)n1,test,8,1,1,255078 +pos,POS-C023774,Cc1cc(OC2CCN(S(=O)(=O)c3ccccc3)CC2)nc(C)n1,test,8,1,1,183862 +pos,POS-C023779,Cc1cc(OC2CN(C(=O)Cc3ccsc3)C2)n2ncnc2n1,test,5,1,1,91333 +pos,POS-C023785,Cc1cc(OC2CN(C(=O)c3ccc(=O)n(C)n3)C2)cc(=O)n1C,test,8,1,1,136012 +pos,POS-C023794,Cc1cc(OC2CN(S(=O)(=O)Cc3ccc(F)cc3)C2)ccn1,test,8,1,1,130558 +pos,POS-C023796,Cc1cc(OC2CN(S(=O)(=O)c3ccc4c(c3)CCO4)C2)ccn1,test,8,1,1,171782 +pos,POS-C023798,Cc1cc(OC2CN(c3ncc(Br)cn3)C2)ccn1,test,8,1,1,39243 +pos,POS-C023814,Cc1cc(OCC(=O)Nc2ccc3c(c2)CCC3)ccc1Cl,test,5,1,1,209065 +pos,POS-C023818,Cc1cc(OCC(O)CSc2ccccn2)ccc1Cl,test,8,1,1,92394 +pos,POS-C023826,Cc1cc(OCC2CCCN(c3cccnc3C#N)C2)ccn1,test,8,1,1,218416 +pos,POS-C023830,Cc1cc(OCC2CCN(C(=O)c3ccccn3)CC2)ccn1,test,8,1,1,530578 +pos,POS-C023831,Cc1cc(OCC2CCN(C3CCN(C4CC4)C3=O)CC2)ccn1,test,8,1,1,270179 +pos,POS-C023833,Cc1cc(OCC2CCN(Cc3nc(C)no3)CC2)ccn1,test,5,1,1,149077 +pos,POS-C023845,Cc1cc(OCCN2CCOCC2)nn1-c1ccc2ccccc2c1,test,8,1,1,289480 +pos,POS-C023857,Cc1cc(Oc2ccncc2)ccc1NC(=O)NCC12CCC(CO)(CC1)OC2,test,8,1,1,342195 +pos,POS-C023858,Cc1cc(Oc2cncnc2)cc(C(=O)Nc2ccc(F)cn2)n1,test,8,1,1,117451 +pos,POS-C023860,Cc1cc(Oc2ncccc2C(F)(F)F)ccc1-c1c(C)c(=O)[nH]c(=O)n1C,test,4,1,1,241259 +pos,POS-C023883,Cc1cc(S(=O)(=O)NCc2nc(N(C)C)n[nH]2)ccc1Cl,test,8,1,1,28981 +pos,POS-C023885,Cc1cc(S(=O)(=O)Nc2ccc(N3CCCC3=O)cc2)ccc1F,test,5,1,1,166910 +pos,POS-C023886,Cc1cc(S(=O)(=O)Nc2cccc(C(=O)O)c2)c2ncccc2c1,test,8,1,1,465895 +pos,POS-C023889,Cc1cc(S(=O)(=O)Nc2cnn(CC(N)=O)c2)ccc1C(=O)O,test,5,1,1,451571 +pos,POS-C023891,Cc1cc(S(=O)(=O)Nc2nccs2)c(C)cc1Br,test,5,1,1,504082 +pos,POS-C023905,Cc1cc(SCC(=O)c2ccc3c(c2)OCO3)nc2ccccc12,test,8,1,1,240710 +pos,POS-C023907,Cc1cc(SCc2ccc(Cl)cc2Cl)n2ncnc2n1,test,5,1,1,35816 +pos,POS-C023916,Cc1cc(Sc2nnnn2CCN(C)C)n2nc(SCc3ccc(Cl)cc3)nc2n1,test,5,1,1,530032 +pos,POS-C023924,Cc1cc([N+](=O)[O-])c(NS(=O)(=O)c2cccc(C(=O)O)c2)cc1-c1cccnc1,test,5,1,1,240380 +pos,POS-C023932,Cc1cc2c(=O)n(NC(=O)c3nn(C)cc3Br)c(C)nc2s1,test,5,1,1,506919 +pos,POS-C023938,Cc1cc2c(N3CC4CN(c5cc(=O)n(C)c(=O)[nH]5)CC4C3)nccn2n1,test,8,1,1,530739 +pos,POS-C023957,Cc1cc2c(cc1C)CN(c1cccc(C(=O)N/N=C/c3ccco3)c1)C2,test,5,1,1,544955 +pos,POS-C023958,Cc1cc2c(cc1C)N(CC(=O)NC(C)(C)C)C(=O)C1CCCC1=N2,test,5,1,1,297930 +pos,POS-C023962,Cc1cc2c(cc1CC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1Cl)OCO2,test,5,1,1,201422 +pos,POS-C023964,Cc1cc2c(cc1Cl)N(C(=O)Nc1ccc(Oc3cccnc3C)nc1)CC2,test,16,1,1,541400 +pos,POS-C023967,Cc1cc2c(cc1NC(=O)C(C)(C)Oc1ccc(Cl)cc1)N(C)S(=O)(=O)N2C,test,3,1,1,258099 +pos,POS-C023974,Cc1cc2c(cc1S(=O)(=O)N1CCCC1C(=O)N1CCc3ccccc31)OCC(=O)N2,test,5,1,1,336429 +pos,POS-C023991,Cc1cc2ccc(C(=O)NCc3cccc(N4CCOCC4)n3)cn2c1,test,8,1,1,287619 +pos,POS-C023993,Cc1cc2ccccc2n1CC(=O)N1CCC(C(=O)O)(C(F)(F)F)C1,test,5,1,1,166603 +pos,POS-C023996,Cc1cc2ccccc2n1CCNC(=O)CN1CCN(c2ccc3c(c2)OCCO3)C1=O,test,5,1,1,367419 +pos,POS-C023997,Cc1cc2ccccc2n1Cc1nnc(-c2ccccc2)s1,test,8,1,1,202236 +pos,POS-C024002,Cc1cc2n(n1)C(c1ccc3c(c1)OCO3)Nc1ccccc1-2,test,8,1,1,527589 +pos,POS-C024003,Cc1cc2n(n1)CCC(=O)N2CC(=O)O,test,8,1,1,440186 +pos,POS-C024004,Cc1cc2n(n1)SC(Nc1cc(Cl)ccc1Cl)N2,test,10,1,2,10178 +pos,POS-C024018,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3OC(n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C,test,5,1,1,395179 +pos,POS-C024020,Cc1cc2nc3n(c(=O)c2n1Cc1ccc(F)cc1)CCCCC3,test,11,1,2,479440 +pos,POS-C024023,Cc1cc2ncc(-c3ccc(O)c(O)c3)nc2cc1C,test,5,1,1,461543 +pos,POS-C024028,Cc1cc2ncc(C(=O)O)c(C)n2n1,test,8,1,1,446330 +pos,POS-C024029,Cc1cc2ncc(CCCNC(=O)Cn3ccc4ccccc43)cn2n1,test,5,1,1,285326 +pos,POS-C024039,Cc1cc2nccnc2cc1C(=O)O,test,6,1,1,8179 +pos,POS-C024041,Cc1cc2ncn(CCc3noc(-c4ccco4)n3)c2cc1C,test,16,1,2,466897 +pos,POS-C024042,Cc1cc2ncn(S(=O)(=O)N3CCC(C)CC3)c2cc1C,test,8,1,1,108467 +pos,POS-C024045,Cc1cc2ncnc(N3CC4CN(Cc5ccccc5)CC4C3)c2[nH]1,test,7,1,1,290122 +pos,POS-C024047,Cc1cc2nn(-c3ccc(F)cc3)nc2c(Br)c1N,test,5,1,1,35630 +pos,POS-C024052,Cc1cc2nnc(SCc3ccc4c(c3)OCO4)n2c2ccccc12,test,8,1,1,477902 +pos,POS-C024054,Cc1cc2oc(=O)c(C)c(C)c2c2c1C(=O)CC(c1ccc3c(c1)OCO3)O2,test,5,1,1,329746 +pos,POS-C024078,Cc1ccc(-c2cc(C(=O)N/N=C/c3c[nH]c4ccccc34)n[nH]2)s1,test,8,1,1,202551 +pos,POS-C024103,Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)n4c(C)nc5ccccc54)c3n2)cc1,test,8,1,1,347807 +pos,POS-C024104,Cc1ccc(-c2cc(CC#N)n(-c3ccc(Cl)cc3)n2)cc1,test,5,1,1,199764 +pos,POS-C024106,Cc1ccc(-c2cc(CC(=O)NCCN3CCOCC3)no2)cc1,test,8,1,1,228515 +pos,POS-C024108,Cc1ccc(-c2cc(CC(=O)Nc3ccc(Cl)cc3)no2)cc1,test,5,1,1,527486 +pos,POS-C024110,Cc1ccc(-c2cc(COC(=O)COc3ccccc3C)no2)cc1,test,5,1,1,281054 +pos,POS-C024126,Cc1ccc(-c2ccc(=O)n(Cc3ccccc3Cl)n2)c(C)c1,test,8,1,1,242689 +pos,POS-C024128,Cc1ccc(-c2ccc(C(=O)N3CC(Cn4ccnn4)C3)cc2)cc1,test,8,1,1,282947 +pos,POS-C024135,Cc1ccc(-c2ccc(N3CCCC(C(=O)NCCN(C)C4CCCCC4)C3)nn2)cc1,test,5,1,1,389450 +pos,POS-C024146,Cc1ccc(-c2ccccc2)cc1NCc1ccc(=O)[nH]c1,test,5,1,1,245942 +pos,POS-C024153,Cc1ccc(-c2csc(Cn3nc(CC4OCCCO4)c4ccccc4c3=O)n2)cc1,test,24,1,1,364645 +pos,POS-C024154,Cc1ccc(-c2csc(NC(=O)C3CCCCC3C(=O)O)n2)cc1,test,8,1,1,217800 +pos,POS-C024163,Cc1ccc(-c2csc3ncn(CC(=O)OC4CCCCC4)c(=O)c23)cc1C,test,8,1,1,337644 +pos,POS-C024175,Cc1ccc(-c2nc(C)c3c(n2)N(Cc2ccccn2)C(=O)CC3)cc1,test,5,1,1,308967 +pos,POS-C024189,Cc1ccc(-c2nc3cc(NC(=O)c4ncn[nH]4)ccc3o2)c(Cl)c1,test,5,1,1,156544 +pos,POS-C024194,Cc1ccc(-c2nc3n(C)c4ccccc4n3c2CCC(N)=O)cc1,test,6,1,1,282939 +pos,POS-C024200,Cc1ccc(-c2ncc(OC[C@@H]3CCNC3)cc2-c2ccc(C#N)cc2)cc1,test,5,1,1,364594 +pos,POS-C024202,Cc1ccc(-c2ncccc2NC(=O)N2CCCC2CO)s1,test,8,1,1,137918 +pos,POS-C024211,Cc1ccc(-c2nnc(-c3ccc(C(F)(F)F)cc3)o2)cc1,test,8,1,1,116448 +pos,POS-C024236,Cc1ccc(-c2noc(-c3ccccc3NC(=O)C(F)(F)F)n2)cn1,test,5,1,1,116527 +pos,POS-C024237,Cc1ccc(-c2noc(C(=O)N3CCCC3)n2)cc1S(=O)(=O)N1CCN(c2ccccn2)CC1,test,8,1,1,356439 +pos,POS-C024245,Cc1ccc(-c2noc(CS(=O)(=O)c3ccc(F)cc3)n2)cc1,test,5,1,1,119168 +pos,POS-C024253,Cc1ccc(-n2[nH]c(C(=O)N3CCC(c4nc(C)no4)CC3)cc2=O)cc1,test,8,1,1,257340 +pos,POS-C024255,Cc1ccc(-n2[nH]c(C)c(N=Nc3cccc(-c4cccc(-c5nn[nH]n5)c4)c3O)c2=O)cc1C,test,8,1,1,374742 +pos,POS-C024257,Cc1ccc(-n2[nH]c3c(cnc4ccc(C(=O)NC5CCCCC5)cc43)c2=O)cc1,test,5,1,1,493722 +pos,POS-C024258,Cc1ccc(-n2c(-c3ccc(O)cc3O)n[nH]c2=O)cc1,test,15,1,1,86093 +pos,POS-C024279,Cc1ccc(-n2cc(O)c(C(=O)O)n2)cc1,test,5,1,1,10684 +pos,POS-C024289,Cc1ccc(-n2cnc(C(=O)Nc3ccc4ccccc4c3)n2)cc1,test,5,1,1,275663 +pos,POS-C024293,Cc1ccc(-n2cnnc2)c(C(=O)N2CCN(C3CC3)C(=O)C2)c1,test,8,1,1,177207 +pos,POS-C024299,Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)cc1,test,5,1,1,409120 +pos,POS-C024309,Cc1ccc(-n2nc3c(c2NC(=O)c2ccccc2Br)C[S+]([O-])C3)cc1,test,5,1,1,240801 +pos,POS-C024310,Cc1ccc(-n2nc3c(c2NC(=O)c2ccccc2S(=O)(=O)C(F)F)CSC3)cc1,test,5,1,1,276300 +pos,POS-C024314,Cc1ccc(-n2ncc3c(=O)n(-c4ccc(CN5CCCC5)cc4)c(C)nc32)cc1,test,8,1,1,366594 +pos,POS-C024329,Cc1ccc(-n2nnc(CC(=O)N3CCCC3C(C)(C)O)c2C)cc1,test,8,1,1,269064 +pos,POS-C024332,Cc1ccc(-n2nnnc2-c2cn[nH]c2-c2ccc(F)cc2)cc1,test,5,1,1,157942 +pos,POS-C024338,Cc1ccc(-n2nnnc2C(C#N)C(=O)c2cccc(Cl)c2)cc1,test,5,1,1,156534 +pos,POS-C024347,Cc1ccc(-n2nnnc2CS(=O)(=O)c2ccccc2)cc1,test,8,1,1,88387 +pos,POS-C024354,Cc1ccc(/C(=C\CN2CCCC2)c2cccc(/C=C/C(=O)O)n2)cc1,test,15,1,1,337442 +pos,POS-C024357,Cc1ccc(/C=C2\CNC/C(=C\c3ccc(C)cc3)C2=O)cc1,test,8,1,1,541868 +pos,POS-C024367,Cc1ccc(=O)n(-c2ccccc2)c1,test,13,1,1,22939 +pos,POS-C024369,Cc1ccc(=O)n(C(C)C(=O)NCCOc2ccc(F)cc2)n1,test,8,1,1,517732 +pos,POS-C024380,Cc1ccc(=O)n(CC2CN(S(=O)(=O)c3ccc4c(c3)CCO4)C2)n1,test,5,1,1,176509 +pos,POS-C024388,Cc1ccc(Br)cc1C(=O)N1CCCC1c1nncn1C,test,5,1,1,458108 +pos,POS-C024391,Cc1ccc(C#N)c(N2CCC(COc3ncccn3)CC2)n1,test,3,1,1,176951 +pos,POS-C024395,Cc1ccc(C(=O)C(C)OC(=O)c2ccc(Br)cn2)cc1,test,13,1,2,515745 +pos,POS-C024402,Cc1ccc(C(=O)CCC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1,test,5,1,1,298977 +pos,POS-C024415,Cc1ccc(C(=O)CSc2nccn(-c3cccc4ccccc34)c2=O)cc1,test,5,1,1,348172 +pos,POS-C024418,Cc1ccc(C(=O)Cn2cnc3c(cnn3C3CCS(=O)(=O)C3)c2=O)c(C)c1,test,5,1,1,254255 +pos,POS-C024425,Cc1ccc(C(=O)N2CC(CC(=O)O)c3ccccc32)o1,test,5,1,1,125216 +pos,POS-C024426,Cc1ccc(C(=O)N2CC(Oc3cc(C)nc4ncnn34)C2)c(C)c1,test,5,1,1,215149 +pos,POS-C024430,Cc1ccc(C(=O)N2CCC(C(N)=O)(N3CCCCC3)CC2)cc1,test,8,1,1,270133 +pos,POS-C024431,Cc1ccc(C(=O)N2CCC(C)(C(=O)O)C2)c(F)c1,test,8,1,1,66236 +pos,POS-C024455,Cc1ccc(C(=O)N2CCCCC2c2nc(-c3cccnc3)no2)cn1,test,8,1,1,250282 +pos,POS-C024456,Cc1ccc(C(=O)N2CCCCC2c2nc3ccccc3o2)nc1,test,8,1,1,249062 +pos,POS-C024457,Cc1ccc(C(=O)N2CCCCCC2)cc1I,test,8,1,1,71421 +pos,POS-C024460,Cc1ccc(C(=O)N2CCCn3nc(-c4ccc(F)cc4)cc3C2)cc1N1CCCC1=O,test,8,1,1,550313 +pos,POS-C024461,Cc1ccc(C(=O)N2CCN(C(=O)CN3CCCC3)C2)cc1,test,16,1,1,470314 +pos,POS-C024466,Cc1ccc(C(=O)N2CCN(c3ccc(C4CC4)nn3)CC2)c(C)c1,test,8,1,1,539945 +pos,POS-C024489,Cc1ccc(C(=O)NCC(=O)O)cc1,test,5,1,1,2014 +pos,POS-C024493,Cc1ccc(C(=O)NCC(O)c2cc(-c3ccco3)cs2)c(C)c1,test,5,1,1,250783 +pos,POS-C024497,Cc1ccc(C(=O)NCC2(O)CCCCCC2)o1,test,5,1,1,77530 +pos,POS-C024498,Cc1ccc(C(=O)NCC2CC2)cc1NC(=O)c1cnn2c1CCCC2,test,8,1,1,293082 +pos,POS-C024507,Cc1ccc(C(=O)NCCCNc2cc(=O)oc3ccccc23)cn1,test,8,1,1,533697 +pos,POS-C024515,Cc1ccc(C(=O)NCCc2sc(-c3ccccc3)nc2C)cc1,test,8,1,1,282742 +pos,POS-C024524,Cc1ccc(C(=O)N[C@H]2c3ccccc3C[C@H]2O)cn1,test,8,1,1,516828 +pos,POS-C024539,Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1ccc2nc(NCCN3CCOCC3)ncc2c1,test,8,1,1,553315 +pos,POS-C024546,Cc1ccc(C(=O)Nc2cccn3nc(C(C)C)nc23)cc1C,test,8,1,1,218408 +pos,POS-C024548,Cc1ccc(C(=O)Nc2cnc(N3CCC(C(N)=O)(N4CCCCC4)CC3)c(C(=O)O)c2)cc1,test,7,1,1,380919 +pos,POS-C024550,Cc1ccc(C(=O)Nc2ncc(Cc3ccccc3)s2)cc1,test,8,1,1,527976 +pos,POS-C024553,Cc1ccc(C(=O)Nc2noc3ccccc23)cc1,test,5,1,1,83961 +pos,POS-C024559,Cc1ccc(C(=O)O)c2cccnc12,test,7,1,1,448847 +pos,POS-C024563,Cc1ccc(C(=O)O)cc1NC(=O)NC(C)(C)C,test,8,1,1,48863 +pos,POS-C024564,Cc1ccc(C(=O)O)cc1NC(=O)c1ccco1,test,8,1,1,506837 +pos,POS-C024569,Cc1ccc(C(=O)OCC(=O)NCCc2ccccc2)s1,test,5,1,1,132630 +pos,POS-C024572,Cc1ccc(C(=O)Oc2ccc(C(CN(C)C)C3(O)CCCCC3)cc2)cc1,test,8,1,1,371172 +pos,POS-C024576,Cc1ccc(C(=O)c2cn(CC3CCC3)c3ccccc3c2=O)cc1,test,8,1,1,333103 +pos,POS-C024585,Cc1ccc(C(C)C)c(OCC(=O)N2CCN(CCO)CC2)c1,test,5,1,1,236770 +pos,POS-C024593,Cc1ccc(C(C)C)c(OCC(O)CNCc2ccco2)c1,test,8,1,1,477001 +pos,POS-C024594,Cc1ccc(C(C)C)c(OCC(O)Cn2c(N3CCCC3)nc3c2c(=O)[nH]c(=O)n3C)c1,test,5,1,1,359836 +pos,POS-C024601,Cc1ccc(C(C)C)cc1OCC(=O)N/N=C/c1ccc2c(c1)OCCO2,test,5,1,1,317762 +pos,POS-C024602,Cc1ccc(C(C)N(C)C(=O)NCc2cc(-c3ccccc3)on2)cc1,test,5,1,1,487323 +pos,POS-C024608,Cc1ccc(C(C)NC(=O)c2nn(C)c(C)c2Br)cc1,test,5,1,1,458584 +pos,POS-C024617,Cc1ccc(C(CNc2ncnc3ncccc23)N(C)C)cc1,test,5,1,1,474786 +pos,POS-C024620,Cc1ccc(C(N)=O)cc1N1C(=O)CN(CC(C)C)C1=O,test,5,1,1,103177 +pos,POS-C024625,Cc1ccc(C(O)(C(=O)NNC2CCCCC2)c2ccc(C)cc2)cc1,test,5,1,1,546282 +pos,POS-C024645,Cc1ccc(C)c(-n2ncc3c2ncn2nc(C4CCCCC4)nc32)c1,test,6,1,1,288021 +pos,POS-C024648,Cc1ccc(C)c(C(=O)CSc2nnnn2-c2ccccc2)c1,test,8,1,1,165524 +pos,POS-C024650,Cc1ccc(C)c(C(=O)N2CCC(c3cc4n(n3)CCCN(C)C4=O)CC2)c1,test,8,1,1,343332 +pos,POS-C024652,Cc1ccc(C)c(C(=O)N2CCCC(COc3ccncc3)C2)c1,test,8,1,1,292431 +pos,POS-C024653,Cc1ccc(C)c(C(=O)N2CCN(c3nc4cccnc4o3)CC2)c1,test,5,1,1,254014 +pos,POS-C024663,Cc1ccc(C)c(C(C)NC(=O)Cc2ccc(Br)cc2)c1,test,10,1,2,215910 +pos,POS-C024668,Cc1ccc(C)c(CN2CCC(Oc3ncc(F)cn3)CC2)c1,test,8,1,1,223792 +pos,POS-C024669,Cc1ccc(C)c(CN2CCCC(NS(=O)(=O)C3CC3)C2)c1,test,8,1,1,195565 +pos,POS-C024678,Cc1ccc(C)c(CSc2ccc3nnc(-c4cccnc4)n3n2)c1,test,5,1,1,533155 +pos,POS-C024679,Cc1ccc(C)c(CSc2n[nH]c3nc(=O)c(C)c(C)n23)c1,test,5,1,1,518222 +pos,POS-C024698,Cc1ccc(C)c(NC(=O)C2=Cc3ccc(C)cc3OC=C2)c1,test,8,1,1,482215 +pos,POS-C024700,Cc1ccc(C)c(NC(=O)CC(NCCc2ccccc2)C(=O)O)c1,test,5,1,1,483916 +pos,POS-C024701,Cc1ccc(C)c(NC(=O)CN(C2CCCCC2)S(C)(=O)=O)c1,test,8,1,1,471524 +pos,POS-C024709,Cc1ccc(C)c(NC(=O)Cn2cnc3ccccc3c2=O)c1,test,5,1,1,206813 +pos,POS-C024715,Cc1ccc(C)c(NS(=O)(=O)c2c[nH]c3ncccc23)c1,test,8,1,1,90664 +pos,POS-C024717,Cc1ccc(C)c(Nc2nc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)nc3nccnc23)c1,test,8,1,1,386055 +pos,POS-C024720,Cc1ccc(C)c(OC(C)C(=O)Nc2ccc(-c3csc4nc(C)cc(=O)n34)cc2)c1,test,8,1,1,364682 +pos,POS-C024722,Cc1ccc(C)c(OCC(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)c1,test,5,1,1,542179 +pos,POS-C024727,Cc1ccc(C)c(OCCNC2CCN(C(=O)c3ccncc3)CC2)c1,test,8,1,1,322860 +pos,POS-C024730,Cc1ccc(C)c(Oc2ccc(CN3C(=O)CNC3=O)cn2)c1,test,8,1,1,167606 +pos,POS-C024731,Cc1ccc(C)c(Oc2ccncc2C(=O)N2CCN(C3CC3)c3ccccc32)c1,test,8,1,1,376624 +pos,POS-C024738,Cc1ccc(C)c(S(=O)(=O)N2CCC(c3cccs3)C2)c1,test,5,1,1,463106 +pos,POS-C024745,Cc1ccc(C)c(S(=O)(=O)NCC(=O)N2CCN(c3ccccc3)CC2)c1,test,9,1,1,295126 +pos,POS-C024755,Cc1ccc(C)c2sc(N(C)CC(=O)NCc3cccnc3)nc12,test,8,1,1,219563 +pos,POS-C024763,Cc1ccc(C)n1-c1c(C(=O)O)cnn1C,test,5,1,1,14377 +pos,POS-C024765,Cc1ccc(C)n1-c1nc(CC(=O)O)cs1,test,8,1,1,13150 +pos,POS-C024769,Cc1ccc(C)n1CC(=O)Nc1nc(-c2ccccn2)cs1,test,5,1,1,128609 +pos,POS-C024783,Cc1ccc(C2C=C(c3ccc(Cl)cc3)Nc3nnnn32)cc1,test,5,1,1,158946 +pos,POS-C024784,Cc1ccc(C2C=NN(c3ccc(Br)cc3)C2=O)cc1,test,10,1,1,515589 +pos,POS-C024789,Cc1ccc(C2CC2C(=O)NNC(=S)NCc2ccccc2)cc1,test,8,1,1,256784 +pos,POS-C024796,Cc1ccc(C2Nc3ccc(I)cc3C(=O)N2NC(=O)c2ccncc2)c(C)c1,test,8,1,1,330363 +pos,POS-C024809,Cc1ccc(CC(=O)N2CCN(c3snc(C)c3C#N)CC2)cc1,test,5,1,1,219359 +pos,POS-C024810,Cc1ccc(CC(=O)NC(CO)c2ccccc2C)o1,test,5,1,1,140680 +pos,POS-C024819,Cc1ccc(CC(=O)Nc2nnc(Cc3ccc(F)cc3)o2)cc1,test,5,1,1,472206 +pos,POS-C024831,Cc1ccc(CCS(=O)(=O)NC2CS(=O)(=O)Cc3ccccc32)cc1,test,5,1,1,223116 +pos,POS-C024853,Cc1ccc(CNC(=O)C2CCN(C(=O)NC3CC(c4ccccc4)C3)CC2)cc1F,test,8,1,1,379786 +pos,POS-C024858,Cc1ccc(CNC(=O)CCSCc2c[nH]c3ccccc23)o1,test,5,1,1,217219 +pos,POS-C024863,Cc1ccc(CNC(=O)CN2CCCCC(O)C2=O)cc1F,test,5,1,1,145130 +pos,POS-C024864,Cc1ccc(CNC(=O)CN2CCN(CC(O)C3CC3)CC2)cc1,test,8,1,1,271901 +pos,POS-C024866,Cc1ccc(CNC(=O)CN2CCN(c3nccn3C)CC2)cc1,test,8,1,1,233634 +pos,POS-C024871,Cc1ccc(CNC(=O)N2CCC[C@]3(CCN(Cc4ccc(Cl)c(Cl)c4)C3)C2)cc1,test,8,1,1,369237 +pos,POS-C024873,Cc1ccc(CNC(=O)NC2c3ccccc3CC2O)s1,test,5,1,1,134573 +pos,POS-C024892,Cc1ccc(CNS(=O)(=O)c2cc(-c3nc(C(C)(C)C)cs3)cs2)o1,test,8,1,1,180318 +pos,POS-C024896,Cc1ccc(CNc2nc(Nc3ccc(C)cc3)c3cnn(C)c3n2)cc1,test,8,1,1,314111 +pos,POS-C024902,Cc1ccc(COc2ccc(CNCc3cccnc3)cc2)cc1,test,5,1,1,312944 +pos,POS-C024903,Cc1ccc(COc2ccc(Cl)cc2CNc2nn[nH]n2)cc1,test,8,1,1,125852 +pos,POS-C024906,Cc1ccc(COc2cn(CC(=O)NCCc3ccccc3)c(C)cc2=O)cc1,test,8,1,1,367146 +pos,POS-C024910,Cc1ccc(CSc2nc(=O)c(CCC(C)C)c(C)[nH]2)c(C)c1,test,4,1,1,268618 +pos,POS-C024930,Cc1ccc(Cl)c2sc(N3CC(Cn4ccnc4)C3)nc12,test,8,1,1,89572 +pos,POS-C024932,Cc1ccc(Cl)cc1-n1nnnc1SCC(=O)NC(C)C,test,8,1,1,44939 +pos,POS-C024940,Cc1ccc(Cl)cc1N1CCN(C(=O)c2cc(-c3ccccc3)on2)CC1,test,8,1,1,307793 +pos,POS-C024941,Cc1ccc(Cl)cc1N1CCN(C(=O)c2ccc(N(Cc3ccccc3)S(C)(=O)=O)cc2)CC1,test,8,1,1,386117 +pos,POS-C025021,Cc1ccc(N2CC(C(=O)NC3CCCCC3)CC2=O)cc1Cl,test,5,1,1,226795 +pos,POS-C025029,Cc1ccc(N2CC(C(=O)O)CC2=O)cc1F,test,8,1,1,23894 +pos,POS-C025047,Cc1ccc(N2CC(N(C)C(=O)Nc3ccccc3Cl)C2)nn1,test,10,1,1,133493 +pos,POS-C025050,Cc1ccc(N2CC(N(C)C(=O)c3ccc(Cl)s3)C2)nn1,test,8,1,1,63244 +pos,POS-C025051,Cc1ccc(N2CC(N(C)C(=O)c3nccc4ccccc34)C2)nn1,test,8,1,1,250103 +pos,POS-C025052,Cc1ccc(N2CC(N(C)C(=O)c3nn(C)c4ccccc34)C2)nn1,test,9,1,1,474462 +pos,POS-C025061,Cc1ccc(N2CC(NC(=O)N(C)C3CCN(C)CC3)CC2=O)cc1C,test,8,1,1,301112 +pos,POS-C025070,Cc1ccc(N2CC3CN(Cc4nc(C(C)C)no4)CC3C2)nn1,test,8,1,1,193548 +pos,POS-C025078,Cc1ccc(N2CCC(NC(=O)Nc3ccccc3C)C2=O)cc1C,test,5,1,1,289610 +pos,POS-C025084,Cc1ccc(N2CCCC(NC(=O)c3ccc(-n4c(C)c[nH]c4=O)cc3)C2)nn1,test,8,1,1,318843 +pos,POS-C025092,Cc1ccc(N2CCN(C(=O)N3CCCCCC3)CC2)cc1Cl,test,8,1,1,234504 +pos,POS-C025097,Cc1ccc(N2CCN(CC(=O)NCCCn3ccnc3)C2=O)cc1,test,8,1,1,229350 +pos,POS-C025116,Cc1ccc(NC(=O)C2(NC(=O)c3ccccn3)CCCCC2)cc1Br,test,5,1,1,285978 +pos,POS-C025119,Cc1ccc(NC(=O)C2C3CCCC32)cc1C(=O)O,test,8,1,1,97776 +pos,POS-C025121,Cc1ccc(NC(=O)C2CC(=O)N(CC(C)C)C2)cc1C(=O)O,test,8,1,1,187084 +pos,POS-C025131,Cc1ccc(NC(=O)C2CCCN2C(=O)Cc2ccccc2)c(O)c1,test,5,1,1,483144 +pos,POS-C025132,Cc1ccc(NC(=O)C2CCCN2S(=O)(=O)c2cc3c(cc2C)NC(=O)CO3)cc1F,test,8,1,1,312815 +pos,POS-C025145,Cc1ccc(NC(=O)CCn2c(=O)[nH]c(=O)c3ccccc32)cc1NS(=O)(=O)c1ccccc1,test,5,1,1,364096 +pos,POS-C025148,Cc1ccc(NC(=O)CNC(=O)c2c[nH]c3ccccc23)cc1F,test,5,1,1,472193 +pos,POS-C025150,Cc1ccc(NC(=O)COc2cc(C)nc(N3CCc4ccccc4C3)n2)c(Cl)c1,test,5,1,1,351909 +pos,POS-C025160,Cc1ccc(NC(=O)CSc2nc3ccccc3cc2C#N)cc1,test,5,1,1,240447 +pos,POS-C025162,Cc1ccc(NC(=O)CSc2ncn(-c3ccccc3)n2)c(C)c1,test,8,1,1,211843 +pos,POS-C025171,Cc1ccc(NC(=O)Cn2nc(N3CCCCCC3)c3ccccc3c2=O)c(C)c1,test,5,1,1,368898 +pos,POS-C025174,Cc1ccc(NC(=O)N(C)C2CN(c3ccccn3)C2)cc1C,test,8,1,1,475646 +pos,POS-C025175,Cc1ccc(NC(=O)N(Cc2cccs2)C2CCOCC2)cc1C,test,8,1,1,535627 +pos,POS-C025190,Cc1ccc(NC(=O)N2CCn3cccc3C2c2ccccc2)cc1C,test,8,1,1,335880 +pos,POS-C025202,Cc1ccc(NC(=O)NCc2ccnc(N(C)C)n2)cc1Cl,test,8,1,1,98514 +pos,POS-C025204,Cc1ccc(NC(=O)NCc2nc3c(s2)COCC3)c(N(C)C)n1,test,8,1,1,520232 +pos,POS-C025208,Cc1ccc(NC(=O)Nc2c(-c3ccncc3)nc3ccccn23)cc1C,test,8,1,1,307493 +pos,POS-C025222,Cc1ccc(NC(=O)[C@@H]2CC[C@H](C(=O)O)O2)c(C)c1O,test,5,1,1,70538 +pos,POS-C025232,Cc1ccc(NC(=O)c2ccc(CN(CCN(C)C)C(=O)c3cccnc3)cc2)cc1Nc1nccc(-c2cccnc2)n1,test,5,1,1,413754 +pos,POS-C025244,Cc1ccc(NC(=O)c2ccc3nccn3n2)c(Br)c1,test,5,1,1,55957 +pos,POS-C025250,Cc1ccc(NC(=O)c2ccccc2)cc1OC(=O)c1ccccc1,test,8,1,1,304615 +pos,POS-C025260,Cc1ccc(NC(=O)c2cnc(SCC(=O)NCc3ccccc3)n(C)c2=O)cc1C,test,5,1,1,353794 +pos,POS-C025267,Cc1ccc(NC(=S)N2CCN(c3ccccn3)CC2)c(C)c1,test,8,1,1,475742 +pos,POS-C025272,Cc1ccc(NC2CCCN(c3ccccc3)C2=O)cc1C(N)=O,test,5,1,1,255816 +pos,POS-C025287,Cc1ccc(NS(=O)(=O)c2c(-c3nc(C4CCC4)no3)c(C)n(C)c2C)cc1,test,5,1,1,293349 +pos,POS-C025294,Cc1ccc(Nc2c(C(N)=O)cnc3cc(-c4ccncc4)ccc23)cc1C,test,7,1,1,349340 +pos,POS-C025299,Cc1ccc(Nc2ccc(N3CCN(C(=O)Cc4ccccc4)CC3)nn2)cc1,test,8,1,1,355076 +pos,POS-C025312,Cc1ccc(Nc2nc(Nc3cc(Cl)ccc3C)nc(N3CCOCC3)n2)cc1C,test,6,1,1,339005 +pos,POS-C025316,Cc1ccc(Nc2nc3c(N)nnc(N)c3nc2Nc2ccc(C)cc2)cc1,test,6,1,1,482435 +pos,POS-C025321,Cc1ccc(O)c(C(=O)N2CCC(C(=O)O)CC2)c1,test,8,1,1,70366 +pos,POS-C025327,Cc1ccc(O)c([C@H](CCN(C(C)C)C(C)C)c2ccccc2)c1,test,48,1,1,345949 +pos,POS-C025329,Cc1ccc(O)cc1Nc1ccnc(Nc2cccc(C(N)=O)c2)n1,test,5,1,1,207895 +pos,POS-C025342,Cc1ccc(OC2CCCN(C(=O)c3cc(C)oc3C)C2)nn1,test,9,1,1,183519 +pos,POS-C025346,Cc1ccc(OC2CCCN(S(=O)(=O)c3cccs3)C2)nn1,test,8,1,1,510285 +pos,POS-C025349,Cc1ccc(OC2CCN(C(=O)CCC3CCCC3)CC2)nn1,test,5,1,1,235910 +pos,POS-C025351,Cc1ccc(OC2CCN(C(=O)COc3ccccc3F)C2)nn1,test,5,1,1,171092 +pos,POS-C025356,Cc1ccc(OC2CCN(C(=O)Nc3cccs3)CC2)nn1,test,8,1,1,100463 +pos,POS-C025363,Cc1ccc(OC2CCN(C(=O)c3noc4c3CCCC4)C2)nc1,test,8,1,1,221316 +pos,POS-C025364,Cc1ccc(OC2CCN(S(=O)(=O)c3cn(C)cn3)C2)nc1,test,8,1,1,72432 +pos,POS-C025375,Cc1ccc(OCC(=O)NCCNC(=O)c2ccco2)cc1,test,8,1,1,517851 +pos,POS-C025379,Cc1ccc(OCC(=O)Nc2ccc(NC(=O)COc3ccc(C)cc3)cc2)cc1,test,5,1,1,365481 +pos,POS-C025386,Cc1ccc(OCC2CCN(C(=O)CC3CSc4ncc(C)c(=O)n43)C2)nn1,test,8,1,1,263048 +pos,POS-C025387,Cc1ccc(OCC2CCN(C(=O)CCC(F)(F)F)CC2)nn1,test,8,1,1,105534 +pos,POS-C025388,Cc1ccc(OCC2CCN(C(=O)Cc3c(C)noc3C)C2)nn1,test,9,1,1,188653 +pos,POS-C025392,Cc1ccc(OCC2CCN(C(=O)c3cc(C)nn3C)C2)nn1,test,8,1,1,146685 +pos,POS-C025412,Cc1ccc(OCCNC(=O)c2cccc3ccccc23)cc1C,test,8,1,1,542050 +pos,POS-C025422,Cc1ccc(OCc2nc(C#N)c(NCCCN(C)C)o2)cc1,test,8,1,1,188019 +pos,POS-C025428,Cc1ccc(Oc2ccc(NC(=O)C(C)Oc3ccccc3)cc2)nn1,test,8,1,1,280296 +pos,POS-C025433,Cc1ccc(Oc2ccnc3cc(-c4cnn(C5CCNCC5)c4)ccc23)cc1,test,5,1,1,365651 +pos,POS-C025440,Cc1ccc(S(=O)(=O)CC(=O)Nc2nc(-c3ccc4ccccc4c3)cs2)cc1,test,8,1,1,329376 +pos,POS-C025444,Cc1ccc(S(=O)(=O)CCCC(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)cc1,test,8,1,1,363765 +pos,POS-C025449,Cc1ccc(S(=O)(=O)CCc2noc(C(=O)N3CCC4(CC3)OCCO4)n2)cc1,test,8,1,1,262496 +pos,POS-C025455,Cc1ccc(S(=O)(=O)Cc2noc(CCNS(=O)(=O)c3ccc(C)cc3)n2)cc1,test,7,1,1,256611 +pos,POS-C025460,Cc1ccc(S(=O)(=O)N(C)CCC(=O)O)s1,test,5,1,1,442300 +pos,POS-C025462,Cc1ccc(S(=O)(=O)N(C)Cc2nc(-c3ccccc3)no2)cc1,test,5,1,1,167989 +pos,POS-C025473,Cc1ccc(S(=O)(=O)N/N=C(\c2ccccc2)C2CC2)cc1,test,8,1,1,523682 +pos,POS-C025490,Cc1ccc(S(=O)(=O)N2CCCC(C(=O)N3CCCC3c3nc(-c4ccccc4C)no3)C2)cc1,test,8,1,1,387310 +pos,POS-C025491,Cc1ccc(S(=O)(=O)N2CCCC(C(=O)O)C2)cc1,test,8,1,1,48124 +pos,POS-C025495,Cc1ccc(S(=O)(=O)N2CCCC(c3ccn(C)n3)C2)s1,test,16,1,2,73486 +pos,POS-C025497,Cc1ccc(S(=O)(=O)N2CCCC2C(=O)O)c2ccccc12,test,5,1,1,132849 +pos,POS-C025509,Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCn3nc(C)c(C)c3C)CC2)cc1C,test,8,1,1,325847 +pos,POS-C025518,Cc1ccc(S(=O)(=O)N2CC[C@@H](C(C#N)(c3ccccc3)c3ccccc3)C2)cc1,test,8,1,1,375560 +pos,POS-C025533,Cc1ccc(S(=O)(=O)NC(C)c2nc(-c3ccc(-c4csc(C)n4)cc3)no2)cc1,test,7,1,1,309145 +pos,POS-C025538,Cc1ccc(S(=O)(=O)NC2CC(Cn3cccn3)C2)cc1N(C)C,test,8,1,1,526399 +pos,POS-C025547,Cc1ccc(S(=O)(=O)NCCCNC(=O)c2ccco2)cc1,test,5,1,1,99653 +pos,POS-C025548,Cc1ccc(S(=O)(=O)NCCCn2ncccc2=O)c(C)c1,test,8,1,1,459330 +pos,POS-C025554,Cc1ccc(S(=O)(=O)NCc2ccnc(N(C)C)n2)cc1C,test,8,1,1,106531 +pos,POS-C025557,Cc1ccc(S(=O)(=O)NCc2nnc3n2CCN(C)C3=O)c(C)c1,test,5,1,1,104141 +pos,POS-C025561,Cc1ccc(S(=O)(=O)N[C@@H]2CCCC[C@H]2N)cc1,test,8,1,1,51046 +pos,POS-C025562,Cc1ccc(S(=O)(=O)N[C@H]2CCCC[C@@H]2N)cc1,test,8,1,1,51030 +pos,POS-C025582,Cc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCCc2c[nH]c3ccccc23)cc1,test,8,1,1,317914 +pos,POS-C025595,Cc1ccc(S(=O)(=O)n2nc(-c3ccc(C)c(C)c3)nc2N)cc1,test,8,1,1,172350 +pos,POS-C025628,Cc1ccc([N+](=O)[O-])cc1Oc1ncnc2ccsc12,test,5,1,1,453090 +pos,POS-C025631,Cc1ccc2[nH]c(C(=O)N3CCN(CC4CCCCN4C)CC3)cc2c1,test,8,1,1,325831 +pos,POS-C025643,Cc1ccc2[nH]cc(CCNC(=O)C3CCCN(C(=O)c4[nH]c(C)cc4C)C3)c2c1,test,5,1,1,370279 +pos,POS-C025658,Cc1ccc2c(C)c(C(=O)Nc3nonc3-c3cccs3)oc2c1,test,13,1,2,158036 +pos,POS-C025663,Cc1ccc2c(Cl)c(C(=O)N3CCN(C)CC3)sc2c1,test,8,1,1,95203 +pos,POS-C025666,Cc1ccc2c(Cl)c(C(=O)Nc3cccnc3)sc2c1,test,8,1,1,82381 +pos,POS-C025677,Cc1ccc2c(NC[C@@](O)(CC(C)(C)c3cc(F)cc4c3OCC4)C(F)(F)F)cccc2n1,test,6,1,1,377091 +pos,POS-C025683,Cc1ccc2c(Nc3cccc(Cl)c3F)nccc2c1NC(=O)c1csc2c(N)ncnc12,test,5,1,1,347582 +pos,POS-C025693,Cc1ccc2c(c1)C(NC(=O)NCC1CCC(C(N)=O)O1)C(C)C2,test,5,1,1,233266 +pos,POS-C025695,Cc1ccc2c(c1)C(OC1CCN(C)CC1)c1ccccc1CS2,test,8,1,1,321207 +pos,POS-C025698,Cc1ccc2c(c1)C1CN(C)CCC1N2C(=O)Cc1ccc(Cl)cc1,test,8,1,1,542363 +pos,POS-C025699,Cc1ccc2c(c1)CCC(C(=O)Nc1ccc(C(N)=O)cc1)O2,test,5,1,1,210149 +pos,POS-C025703,Cc1ccc2c(c1)CCN2C(=O)Nc1cnc(C)nc1,test,8,1,1,93995 +pos,POS-C025710,Cc1ccc2c(c1)NC(=O)C21CCNCC1,test,8,1,1,451861 +pos,POS-C025713,Cc1ccc2c(c1)[C@@H](NC(=O)NC1CCN(c3cc(C)nc(C)n3)CC1)CCC2,test,8,1,1,359728 +pos,POS-C025714,Cc1ccc2c(c1)[C@H]1CN(C)CC[C@H]1N2S(=O)(=O)c1c[nH]c(C(F)(F)F)c1,test,8,1,1,216561 +pos,POS-C025720,Cc1ccc2c(c1)cc(S(=O)(=O)c1ccccc1)c(=O)n2CC(=O)N1CCCCC1,test,5,1,1,353547 +pos,POS-C025721,Cc1ccc2c(c1)nc(CNC(=O)NCC1CCCC1)n2C,test,8,1,1,193179 +pos,POS-C025727,Cc1ccc2cc(-c3nc4ccccc4cc3C(=O)O)oc2c1,test,8,1,1,532385 +pos,POS-C025736,Cc1ccc2cc(S(=O)(=O)NC3CCCCC3)ccc2c1,test,5,1,1,185328 +pos,POS-C025751,Cc1ccc2nc(-c3ccc(NC(=O)c4ccco4)cc3)oc2c1,test,5,1,1,239475 +pos,POS-C025759,Cc1ccc2nc(C(=O)O)ccc2c1,test,8,1,1,448839 +pos,POS-C025762,Cc1ccc2nc(C)c(C(=O)N/N=C/c3cccc(Cl)c3)n2c1,test,8,1,1,161419 +pos,POS-C025767,Cc1ccc2nc(C)cc(C(=O)NC3CCC(=O)NC3=O)c2c1,test,8,1,1,167619 +pos,POS-C025769,Cc1ccc2nc(C)cc(NC(=O)c3ccc(Br)o3)c2c1,test,8,1,1,118281 +pos,POS-C025771,Cc1ccc2nc(C3CCCN3C(=O)c3cn(-c4ccc(C(F)(F)F)cn4)nn3)[nH]c2c1,test,8,1,1,305133 +pos,POS-C025785,Cc1ccc2nc(NC(=O)Cc3noc4ccc(C)cc34)sc2c1,test,8,1,1,202029 +pos,POS-C025792,Cc1ccc2nc(NCc3cccnc3)nc(-c3ccccc3)c2c1,test,8,1,1,305565 +pos,POS-C025793,Cc1ccc2nc(NS(=O)(=O)c3ccc(Cl)cc3)c(Nc3c(C)n[nH]c3C)nc2c1,test,7,1,1,279309 +pos,POS-C025814,Cc1ccc2nsnc2c1NC(=O)C1(c2ccccc2)CCCC1,test,5,1,1,249924 +pos,POS-C025848,Cc1cccc(-c2cc3nc(-c4ccc(C)o4)c(C#N)c(N)n3n2)c1,test,5,1,1,240567 +pos,POS-C025851,Cc1cccc(-c2ccnc3c(C(N)=O)cnn23)c1,test,5,1,1,58162 +pos,POS-C025858,Cc1cccc(-c2nc(C)c(CCNS(=O)(=O)c3ccccc3F)s2)c1,test,8,1,1,248725 +pos,POS-C025860,Cc1cccc(-c2nc(CNC(=O)CCC(F)(F)F)no2)c1,test,5,1,1,60852 +pos,POS-C025866,Cc1cccc(-c2nc3n(n2)N=C(c2ccccc2)CS3)c1,test,8,1,1,465960 +pos,POS-C025882,Cc1cccc(-c2nnc3n2CC(C(=O)O)CC3)c1,test,5,1,1,64033 +pos,POS-C025891,Cc1cccc(-c2noc(Cn3nc(-c4ccccc4)ccc3=O)n2)c1,test,5,1,1,275710 +pos,POS-C025894,Cc1cccc(-n2c(-c3ccco3)nc3c(cnn3-c3ccccc3Cl)c2=O)c1,test,5,1,1,328035 +pos,POS-C025898,Cc1cccc(-n2ccnc2SCC(=O)Nc2ccc3c(c2)OCCO3)c1C,test,8,1,1,486819 +pos,POS-C025901,Cc1cccc(-n2ncc3c(=O)n4c(nc32)SCC4CC(=O)Nc2cccc(C)n2)c1,test,5,1,1,332064 +pos,POS-C025910,Cc1cccc(C#Cc2ccccc2)n1,test,6,1,1,508890 +pos,POS-C025912,Cc1cccc(C(=O)N(CN2CCCC2=O)c2cccc(Cl)c2)c1,test,5,1,1,248237 +pos,POS-C025914,Cc1cccc(C(=O)N2CCC(CC(=O)O)CC2)c1C,test,8,1,1,147141 +pos,POS-C025915,Cc1cccc(C(=O)N2CCCC(c3n[nH]c(C4CC4)n3)C2)c1F,test,8,1,1,530303 +pos,POS-C025922,Cc1cccc(C(=O)N2CCOCC2CC(=O)O)c1Cl,test,5,1,1,65600 +pos,POS-C025924,Cc1cccc(C(=O)N2N=C(c3ccco3)CC2c2cccs2)c1,test,8,1,1,241603 +pos,POS-C025934,Cc1cccc(C(=O)NC2COc3ccccc3C2)c1,test,8,1,1,169377 +pos,POS-C025967,Cc1cccc(C(CNC(=O)c2sccc2C2CC2)N2CCOCC2)c1,test,5,1,1,321589 +pos,POS-C025968,Cc1cccc(C(NC(=O)N(C)C2CCOCC2)C(=O)O)c1,test,5,1,1,148582 +pos,POS-C025978,Cc1cccc(C)c1CCNC(=O)N1CCN(C2CC2)C(=O)C1,test,5,1,1,232946 +pos,POS-C025984,Cc1cccc(C)c1N1CCN(C(=O)c2ccc3c(c2)OCO3)CC1,test,8,1,1,483325 +pos,POS-C025985,Cc1cccc(C)c1N1Cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2N(C2CCCCC2)C1=O,test,4,1,1,409320 +pos,POS-C025993,Cc1cccc(C)c1NC(=O)CNC(=O)NCc1ccnc(-n2ccnc2)c1,test,8,1,1,288127 +pos,POS-C026003,Cc1cccc(C)c1NC1=NC(=S)N(CC#N)C12CCC(C)CC2,test,5,1,1,265888 +pos,POS-C026033,Cc1cccc(CC(=O)N2CCC(Cn3c(C)nc4cc(F)ccc4c3=O)CC2)c1,test,8,1,1,367024 +pos,POS-C026034,Cc1cccc(CC(=O)N2CCC(N3CCCC3COCc3ccccc3)CC2)c1,test,8,1,1,388720 +pos,POS-C026036,Cc1cccc(CC(=O)N2CCC(Oc3nncs3)CC2)c1,test,5,1,1,138145 +pos,POS-C026047,Cc1cccc(CC(=O)NCC2(c3ccsc3)CCCC2)c1,test,8,1,1,263560 +pos,POS-C026073,Cc1cccc(CNC(=O)c2ccc(=O)n(CCN(C)C)c2)c1,test,8,1,1,227516 +pos,POS-C026077,Cc1cccc(COc2ccc(CNn3nnnc3N)cc2)c1,test,5,1,1,518367 +pos,POS-C026078,Cc1cccc(COc2ccccc2CN(CC[C@H](N)C(=O)O)Cc2ccccc2OCc2cccc(C)c2)c1,test,13,1,1,555008 +pos,POS-C026080,Cc1cccc(CS(=O)(=O)N2CCC(S(C)(=O)=O)C2)c1,test,3,1,1,50800 +pos,POS-C026081,Cc1cccc(CS(=O)(=O)N2CCc3nc4ccc(F)cn4c(=O)c3C2)c1,test,5,1,1,478435 +pos,POS-C026087,Cc1cccc(CS(=O)(=O)NCc2nn(C)c3c2CCCC3)c1,test,13,1,2,189817 +pos,POS-C026089,Cc1cccc(CS(=O)(=O)Nc2ccccc2-c2cn3ccsc3n2)c1,test,8,1,1,478250 +pos,POS-C026106,Cc1cccc(F)c1CNC(=O)C1CC(=O)N(C2CCCC2)C1,test,8,1,1,227057 +pos,POS-C026119,Cc1cccc(N2C(=O)CC(Sc3nnc(Nc4ccccc4)s3)C2=O)c1,test,5,1,1,242077 +pos,POS-C026120,Cc1cccc(N2C(=O)NC(CCC(=O)N3Cc4ccccc4-c4ccccc4C3)C2=O)c1,test,8,1,1,391438 +pos,POS-C026147,Cc1cccc(N2CCN(c3nc4cccnc4n3C)CC2)c1C,test,9,1,1,262660 +pos,POS-C026148,Cc1cccc(N2CCN(c3ncc(S(=O)(=O)c4ccc(C)c(C)c4)c(N)n3)CC2)c1,test,8,1,1,357170 +pos,POS-C026155,Cc1cccc(NC(=O)C2CCCN(c3ncnc4onc(-c5ccc(F)cc5)c34)C2)n1,test,8,1,1,349877 +pos,POS-C026158,Cc1cccc(NC(=O)C2COCC(=O)N2Cc2ccccc2)n1,test,8,1,1,213866 +pos,POS-C026163,Cc1cccc(NC(=O)CCc2nc3cc(Cl)ccc3n(CC(C)C)c2=O)c1,test,8,1,1,337083 +pos,POS-C026164,Cc1cccc(NC(=O)CN2C(=O)C3C4C=CC(C5CC45)C3C2=O)c1,test,8,1,1,538469 +pos,POS-C026177,Cc1cccc(NC(=O)N2CCC(C(=O)O)CC2)c1,test,8,1,1,71655 +pos,POS-C026186,Cc1cccc(NC(=O)N2CCN(c3cnnc(N(C)C)c3)CC2)c1,test,8,1,1,232378 +pos,POS-C026189,Cc1cccc(NC(=O)NC(Cn2nccn2)c2ccccc2)c1,test,5,1,1,214596 +pos,POS-C026199,Cc1cccc(NC(=O)c2[nH]c(C)c(S(=O)(=O)N3CCCC3)c2C)c1C,test,8,1,1,535921 +pos,POS-C026204,Cc1cccc(NC(=O)c2ccc(C(F)(F)F)cc2C(=O)O)n1,test,5,1,1,82519 +pos,POS-C026225,Cc1cccc(Nc2cc(Cl)nc(SCC(=O)O)n2)c1C,test,5,1,1,453769 +pos,POS-C026234,Cc1cccc(Nc2nc3nonc3nc2N2CCC(C)CC2)c1C,test,8,1,1,226311 +pos,POS-C026240,Cc1cccc(OC(C)C(=O)NC2CCCc3ccccc32)c1,test,5,1,1,291000 +pos,POS-C026249,Cc1cccc(OCC(=O)N(Cc2ccco2)Cc2ccc(C)o2)c1,test,8,1,1,285862 +pos,POS-C026284,Cc1cccc(OCC2CCCN(c3ncnc4c3ncn4C)C2)n1,test,8,1,1,226319 +pos,POS-C026287,Cc1cccc(OCCCSCc2nc3ccccc3[nH]2)c1,test,16,1,2,218184 +pos,POS-C026293,Cc1cccc(Oc2ccc(C(=O)NC3CCc4nnc(C)n4C3)nc2)c1,test,8,1,1,285373 +pos,POS-C026305,Cc1cccc([C@H](N)CC(=O)O)c1C,test,5,1,1,16833 +pos,POS-C026311,Cc1cccc2c(=O)n(C)c(CCC(=O)NCc3ccc(Br)cc3)nc12,test,5,1,1,281117 +pos,POS-C026312,Cc1cccc2c(=O)n(CC(=O)O)cnc12,test,8,1,1,10740 +pos,POS-C026316,Cc1cccc2c(CCN3C(=O)C4CC5CCCCC5N4C3=O)c[nH]c12,test,5,1,1,319871 +pos,POS-C026327,Cc1cccc2cc(C(=O)N3CSCC3C(=O)NCC3CC3)[nH]c12,test,5,1,1,220828 +pos,POS-C026338,Cc1cccc2nnc(N3CCN(C(=O)c4cc5c(s4)CCCC5)CC3)n12,test,8,1,1,483651 +pos,POS-C026360,Cc1ccccc1-c1c(C(F)(F)F)oc2cc(O)ccc2c1=O,test,5,1,1,156124 +pos,POS-C026368,Cc1ccccc1-c1ccc(=O)n(CC(=O)N2CCOCC2)n1,test,5,1,1,175866 +pos,POS-C026369,Cc1ccccc1-c1ccc(N2CCC(C(=O)N3c4ccccc4CC3C)CC2)nn1,test,8,1,1,386312 +pos,POS-C026371,Cc1ccccc1-c1ccc(N2CCN(C(=O)Nc3ccccc3Cl)CC2)nn1,test,8,1,1,333434 +pos,POS-C026377,Cc1ccccc1-c1nc(C)c(CNC(=O)c2ccsc2)s1,test,8,1,1,165018 +pos,POS-C026380,Cc1ccccc1-c1nc2sc3c(c2c(=O)o1)CCC(C)C3,test,5,1,1,472494 +pos,POS-C026386,Cc1ccccc1-c1noc(-c2sccc2S(=O)(=O)N(C)c2ccc3c(c2)OCCO3)n1,test,5,1,1,330708 +pos,POS-C026404,Cc1ccccc1-n1nc2c(c1NC(=O)c1cnccn1)CSC2,test,5,1,1,162854 +pos,POS-C026406,Cc1ccccc1-n1ncc(C(=O)N(C)CC(C)(C)S(C)(=O)=O)c1C,test,8,1,1,233309 +pos,POS-C026421,Cc1ccccc1C(=O)N1CCCC(c2nnc(C(F)(F)F)o2)C1,test,8,1,1,126164 +pos,POS-C026422,Cc1ccccc1C(=O)N1CCCCC1C(=O)O,test,8,1,1,70201 +pos,POS-C026424,Cc1ccccc1C(=O)N1CCSC(c2ccccc2C)CC1,test,5,1,1,291499 +pos,POS-C026426,Cc1ccccc1C(=O)NC(=S)NCCC1=CCCCC1,test,8,1,1,470002 +pos,POS-C026429,Cc1ccccc1C(=O)NC(c1ccsc1)c1cccs1,test,5,1,1,163065 +pos,POS-C026432,Cc1ccccc1C(=O)NC1CCN(C(=O)C2COc3ccccc32)CC1,test,5,1,1,337567 +pos,POS-C026435,Cc1ccccc1C(=O)NC1CCN(c2ncnc3nc[nH]c23)CC1,test,8,1,1,474386 +pos,POS-C026443,Cc1ccccc1C(=O)NCCn1nc(C)c(-c2ccccc2)c1C,test,5,1,1,315604 +pos,POS-C026456,Cc1ccccc1C(=O)Nc1ccccc1Cc1nc(C2CC2)no1,test,8,1,1,280094 +pos,POS-C026466,Cc1ccccc1C(C(=O)O)N1CCN(c2ncccn2)CC1,test,5,1,1,180871 +pos,POS-C026469,Cc1ccccc1C(OCCN(C)C)c1ccccc1,test,13,1,1,229642 +pos,POS-C026476,Cc1ccccc1C1CC(C)N(CC(=O)O)C1,test,8,1,1,74551 +pos,POS-C026485,Cc1ccccc1C1CCN(C(=O)c2cc(=O)c3ccccc3o2)CCS1,test,8,1,1,333194 +pos,POS-C026487,Cc1ccccc1C1CCN(C(=O)c2cn(CC(=O)N(C)C)nn2)C1,test,8,1,1,229253 +pos,POS-C026507,Cc1ccccc1CC1CN(C(=O)Nc2cnn(C(F)F)c2)C1,test,8,1,1,133768 +pos,POS-C026512,Cc1ccccc1CCC(=O)NCC1CCCN1c1ccccc1,test,8,1,1,321549 +pos,POS-C026513,Cc1ccccc1CCC(=O)NCc1ccc(-c2cnn(C)c2)nc1,test,7,1,1,539486 +pos,POS-C026520,Cc1ccccc1CN1CCC(N2CCC(n3c(=O)[nH]c4ccccc43)CC2)CC1,test,8,1,1,381143 +pos,POS-C026523,Cc1ccccc1CNC(=O)C1(C)CCN(S(=O)(=O)c2ccc(Br)s2)CC1,test,5,1,1,480108 +pos,POS-C026525,Cc1ccccc1CNC(=O)c1cn(C)c(C)cc1=O,test,5,1,1,134444 +pos,POS-C026531,Cc1ccccc1CSCCNC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1,test,5,1,1,319457 +pos,POS-C026535,Cc1ccccc1CSc1nccn(-c2cccc(Cl)c2)c1=O,test,5,1,1,201455 +pos,POS-C026538,Cc1ccccc1Cc1n[nH]c(SCCN2CCCC2)nc1=O,test,7,1,1,470117 +pos,POS-C026550,Cc1ccccc1Cn1nc2c(=O)n(-c3ccc(Br)cc3)ccn2c1=O,test,4,1,1,239754 +pos,POS-C026552,Cc1ccccc1N1C(=O)c2cc(S(N)(=O)=O)c(Cl)cc2NC1C,test,10,1,1,125750 +pos,POS-C026562,Cc1ccccc1N1CCN(CCC(=O)Nc2ccc(F)cc2)CC1,test,8,1,1,291960 +pos,POS-C026573,Cc1ccccc1NC(=O)CN1CCC(c2cccs2)CC1,test,9,1,1,224947 +pos,POS-C026577,Cc1ccccc1NC(=O)CSc1ncnc2sc(C)c(C)c12,test,8,1,1,168668 +pos,POS-C026579,Cc1ccccc1NC(=O)Cc1cccn1-c1ccc(Cl)cc1,test,8,1,1,242697 +pos,POS-C026608,Cc1ccccc1Nc1nc(Nc2ccccc2)nc2c1cnn2C,test,6,1,1,247400 +pos,POS-C026616,Cc1ccccc1OCC(=O)N1CCC(Oc2cccnn2)CC1,test,8,1,1,221379 +pos,POS-C026621,Cc1ccccc1OCC(=O)N1CCCN(C2CCSCC2)CC1,test,5,1,1,481027 +pos,POS-C026626,Cc1ccccc1OCC(=O)NC1CC(=O)N(c2ccc(F)cc2)C1,test,5,1,1,248798 +pos,POS-C026640,Cc1ccccc1OCC(=O)NCc1nccnc1-c1ccsc1,test,8,1,1,207245 +pos,POS-C026653,Cc1ccccc1OCc1nnc(SCC(N)=O)n1-c1ccccc1,test,5,1,1,211565 +pos,POS-C026656,Cc1ccccc1S(=O)(=O)NC(=O)C1CCN(C)C(=O)C1,test,8,1,1,71776 +pos,POS-C026658,Cc1ccccc1S(=O)(=O)Nc1nc2nc3ccccc3n2cc1C#N,test,5,1,1,199377 +pos,POS-C026659,Cc1cccn(CC(=O)O)c1=O,test,5,1,1,439128 +pos,POS-C026662,Cc1cccn2c(=O)c(C(=O)O)cnc12,test,5,1,1,8505 +pos,POS-C026665,Cc1cccn2c(=O)nc(SCC(=O)NC3CCCCC3)nc12,test,5,1,1,143487 +pos,POS-C026667,Cc1cccn2c(CC(=O)NCC3(c4ccc(F)cc4)CC3)cnc12,test,8,1,1,281833 +pos,POS-C026672,Cc1cccn2cc(C(=O)NCc3cc(F)cc(F)c3)nc12,test,16,1,1,461245 +pos,POS-C026677,Cc1cccnc1-c1noc(CC2CCCc3ccccc32)n1,test,8,1,1,479060 +pos,POS-C026690,Cc1cccnc1OC1CCN(S(=O)(=O)c2c3c(nn2C)CCCC3)CC1,test,8,1,1,269302 +pos,POS-C026701,Cc1cccnc1OCC1CCN(S(=O)(=O)N(C)C)CC1,test,5,1,1,78675 +pos,POS-C026716,Cc1ccn(-c2ccc(N3CCN(c4nnc(C5CC5)s4)CC3)nn2)n1,test,5,1,1,181825 +pos,POS-C026717,Cc1ccn(-c2cccc(C(=O)O)c2)n1,test,8,1,1,503884 +pos,POS-C026720,Cc1ccn(-c2ccccc2NC(=O)N2CCN(C(=O)C(C)O)CC2)n1,test,5,1,1,229503 +pos,POS-C026729,Cc1ccn(CC(C)C(=O)O)n1,test,8,1,1,558386 +pos,POS-C026732,Cc1ccn(S(=O)(=O)c2ccc(C3CCCCC3)cc2)n1,test,8,1,1,142400 +pos,POS-C026734,Cc1ccn2c(=O)c(C(=O)NCCCOC(C)C)c(O)nc2c1,test,8,1,1,463757 +pos,POS-C026749,Cc1ccn2c(NC(=O)c3cc(F)ccc3Cl)nnc2c1,test,8,1,1,55207 +pos,POS-C026751,Cc1ccn2cc(-c3cccc(NC(=O)Nc4ccccc4)c3)nc2c1,test,8,1,1,305635 +pos,POS-C026753,Cc1ccn2cc(C(=O)N3CCN(c4cccc(C)c4C)CC3)nc2c1,test,8,1,1,318151 +pos,POS-C026768,Cc1ccnc(C(=O)N2CCC(C3CC3)C2c2n[nH]c(=O)n2C)n1,test,5,1,1,144335 +pos,POS-C026781,Cc1ccnc(N2CC3CN(c4cc(C)nc5ncnn45)CC3C2)n1,test,5,1,1,181785 +pos,POS-C026793,Cc1ccnc(N2CCN(c3nc(C(C)C)c(F)c(=O)[nH]3)CC2)n1,test,8,1,1,145203 +pos,POS-C026794,Cc1ccnc(N2CCN(c3nccn4nc(C5CC5)cc34)CC2)n1,test,8,1,1,222514 +pos,POS-C026798,Cc1ccnc(NC(=O)CC2CSc3nccc(=O)n32)c1,test,8,1,1,61961 +pos,POS-C026806,Cc1ccnc(NC(=O)c2sc3nc(-c4ccccc4)cn3c2C)c1,test,8,1,1,532845 +pos,POS-C026807,Cc1ccnc(NC(=S)NC(=O)c2cc(I)ccc2Cl)c1,test,8,1,1,508826 +pos,POS-C026808,Cc1ccnc(NC(=S)NC(=O)c2ccc(-c3ccccc3)cc2)c1,test,8,1,1,481580 +pos,POS-C026809,Cc1ccnc(NC(c2ccccc2[N+](=O)[O-])c2ccc3ccc(C)nc3c2O)c1,test,8,1,1,349353 +pos,POS-C026815,Cc1ccnc(OCC23CCCC2CN(S(=O)(=O)c2cnn(C)c2)C3)n1,test,8,1,1,191518 +pos,POS-C026824,Cc1ccnc2ccc(C(=O)NC3(c4nn[nH]n4)CCCC3)cc12,test,8,1,1,173180 +pos,POS-C026827,Cc1ccncc1C(=O)N1CCC(n2cnc3ccccc3c2=O)CC1,test,8,1,1,283044 +pos,POS-C026830,Cc1ccncc1N1CCN(C(=O)c2cc(Cl)ccc2F)CC1,test,8,1,1,166061 +pos,POS-C026834,Cc1ccncc1NC(=O)C(C)c1cccc(C#N)c1,test,8,1,1,123893 +pos,POS-C026843,Cc1ccnn1-c1ccc(C(=O)O)cc1,test,8,1,1,503924 +pos,POS-C026872,Cc1ccsc1CCC(=O)NC1CCN(C2CCOCC2)C1,test,8,1,1,195573 +pos,POS-C026875,Cc1ccsc1CNC(=O)NCC1CCOCC1,test,5,1,1,51012 +pos,POS-C026876,Cc1ccsc1CNCCCSc1nnnn1-c1ccccc1,test,8,1,1,140528 +pos,POS-C026877,Cc1ccsc1CNCCc1ccc(S(N)(=O)=O)cc1,test,5,1,1,71527 +pos,POS-C026881,Cc1cn(-c2c(F)cccc2F)nc1C(=O)N1CCOCC12CCOC2,test,8,1,1,212821 +pos,POS-C026889,Cc1cn(-c2ccccc2)nc1NC(=O)C1OC(C)CC1C,test,8,1,1,183058 +pos,POS-C026892,Cc1cn(C(C)(C)C(=O)O)nc1C(F)(F)F,test,5,1,1,439986 +pos,POS-C026898,Cc1cn(CCN2CCN(c3ccccc3-c3cc(C#N)cc(C(=O)NCCCN4CCCC4)c3)CC2)c2ccccc12,test,4,1,1,415991 +pos,POS-C026924,Cc1cn2nc(C(=O)Nc3nc(-c4ccccc4)cs3)ccc2n1,test,8,1,1,158219 +pos,POS-C026935,Cc1cn2nc(OCC3CCN(c4nccc(C#N)n4)CC3)ccc2n1,test,8,1,1,529876 +pos,POS-C026938,Cc1cn2nncc2c(=O)n1CC1CC(=O)N(Cc2ccccc2)C1,test,5,1,1,215113 +pos,POS-C026939,Cc1cn[nH]c1C(=O)N1CCN(C(=O)c2[nH]ncc2C)[C@@H]2CCCC[C@H]21,test,8,1,1,232467 +pos,POS-C026940,Cc1cn[nH]c1C(=O)N1CCOCC1CC(=O)O,test,5,1,1,16548 +pos,POS-C026955,Cc1cnc(C(=O)N2CCC(COc3ncccn3)CC2)cn1,test,8,1,1,140063 +pos,POS-C026965,Cc1cnc(C(=O)Nc2cccc(-c3nc(C)c(C)[nH]3)c2)cn1,test,8,1,1,523086 +pos,POS-C026970,Cc1cnc(C2=NC(C)(C(C)C)C(=O)N2)c(C(=O)O)c1,test,8,1,1,68991 +pos,POS-C026971,Cc1cnc(C2CCN(C(=O)c3ccn(C(C)C)n3)CC2)s1,test,5,1,1,149630 +pos,POS-C026976,Cc1cnc(Cl)nc1-c1ccc(N(Cc2ccc(CNC(=O)C(F)F)cc2)C(=O)c2ccc(O)cc2O)cc1,test,7,1,1,497331 +pos,POS-C026992,Cc1cnc(N(C)C2CCCN(c3nc(C(C)C)ns3)C2)nc1,test,8,1,1,153131 +pos,POS-C026994,Cc1cnc(N(C)C2CCCN(c3ncccc3C#N)C2)nc1,test,8,1,1,181542 +pos,POS-C026995,Cc1cnc(N(C)C2CCCN(c3ncnc4c3ccn4C)C2)nc1,test,8,1,1,531132 +pos,POS-C027011,Cc1cnc(NC(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCCC2)s1,test,5,1,1,188763 +pos,POS-C027031,Cc1cnc(OCC23CCCC2CN(C(=O)C2CCCCO2)C3)nc1,test,8,1,1,536451 +pos,POS-C027038,Cc1cnc(OCC23CCCC2CN(C(=O)c2nn(C)c4ccccc24)C3)nc1,test,8,1,1,340016 +pos,POS-C027053,Cc1cnc(OCC2CCCN(c3cnc4ccccc4n3)C2)nc1,test,8,1,1,257026 +pos,POS-C027062,Cc1cnc2c(c1N1CCC(C(N)=O)CC1)c(=O)n(C)c(=O)n2C,test,8,1,1,146786 +pos,POS-C027075,Cc1cnc2n(c1=O)C(CC(=O)NCC1CCCO1)CS2,test,8,1,1,73771 +pos,POS-C027090,Cc1cncc(N2C3CCC2CC(n2cc(Br)cn2)C3)n1,test,8,1,1,98090 +pos,POS-C027092,Cc1cnccc1CCNC(=O)N1CCOC(c2ccco2)C1,test,8,1,1,183264 +pos,POS-C027100,Cc1cnccc1OCC1CCN(C(=O)OC(C)(C)C)CC1,test,8,1,1,526763 +pos,POS-C027103,Cc1cnccc1OCC1CCN(CC2CCCOC2)CC1,test,8,1,1,236692 +pos,POS-C027107,Cc1cnccc1OCC1CCN(c2nc(C3CC3)ns2)CC1,test,8,1,1,470085 +pos,POS-C027112,Cc1cncn1C1CCN(C(=O)c2cn(CCCC#N)c3ccccc23)CC1,test,8,1,1,339913 +pos,POS-C027126,Cc1cnn(-c2cc(NC3CCCc4ccccc43)ncn2)c1,test,8,1,1,214402 +pos,POS-C027136,Cc1cnn(C)c1C(=O)O,test,8,1,1,430535 +pos,POS-C027140,Cc1cnn(C)c1S(=O)(=O)NC(C)c1cc(F)c(Cl)cc1Cl,test,5,1,1,507321 +pos,POS-C027149,Cc1cnn(C2CC3CCC(C2)N3C(=O)CCC(F)(F)F)c1,test,8,1,1,105498 +pos,POS-C027159,Cc1cnn(C2CC3CCC(C2)N3Cc2csc(C)n2)c1,test,8,1,1,520632 +pos,POS-C027169,Cc1cnn(CC(=O)NCc2ccncc2O[C@H]2CCNC2)c1,test,8,1,1,146477 +pos,POS-C027175,Cc1cnn(CC2CN(C(=O)Nc3ccccc3Cl)C2)c1,test,5,1,1,95320 +pos,POS-C027184,Cc1cnn(CC2CN(Cc3cccc(Br)c3)C2)c1,test,8,1,1,98042 +pos,POS-C027186,Cc1cnn(CC2CN(S(=O)(=O)c3c(C)nn(C)c3C)C2)c1,test,8,1,1,77226 +pos,POS-C027196,Cc1cnn2cc(NS(=O)(=O)c3cccnc3)cnc12,test,5,1,1,22860 +pos,POS-C027203,Cc1coc(NC(=O)c2sc3nc4c(c(C(F)(F)F)c3c2N)CCC4)n1,test,5,1,1,119063 +pos,POS-C027205,Cc1coc2c1c(C)cc1oc(=O)c(CC(=O)NC3(C)CCS(=O)(=O)C3)c(C)c12,test,5,1,1,316722 +pos,POS-C027218,Cc1csc(-c2ccc(C(=O)O)cc2)n1,test,8,1,1,20907 +pos,POS-C027220,Cc1csc(-c2ccc(CNC(=O)c3cc(F)cc(F)c3)cc2)n1,test,8,1,1,199999 +pos,POS-C027223,Cc1csc(-c2ccc(N3CCN(C(=O)c4nn(C)c5ccccc45)CC3)nc2)n1,test,8,1,1,334804 +pos,POS-C027225,Cc1csc(-c2ccc(S(=O)(=O)NC3(C)CC3)cc2)n1,test,8,1,1,66425 +pos,POS-C027234,Cc1csc(C(=O)N2CCC(COc3ccc(C4CC4)nn3)C2)c1,test,8,1,1,220905 +pos,POS-C027235,Cc1csc(C(=O)N2CCC(Nc3cc(C)ncn3)CC2)c1,test,8,1,1,519844 +pos,POS-C027237,Cc1csc(C(=O)N2CCC3(CC2)OC(=O)c2ccccc23)c1,test,5,1,1,208250 +pos,POS-C027241,Cc1csc(C(=O)NCC(O)c2cn(C)c3ccccc23)c1,test,4,1,1,523773 +pos,POS-C027276,Cc1csc(N2CCCC(C(=O)O)C2)n1,test,8,1,1,4402 +pos,POS-C027279,Cc1csc(NC(=O)C2=C(O)c3sc(Cl)cc3S(=O)(=O)N2C)n1,test,5,1,1,21645 +pos,POS-C027290,Cc1csc(NC(C)C(=O)O)n1,test,5,1,1,501107 +pos,POS-C027292,Cc1csc(Nc2ccc(NC(=O)c3ccn(C)n3)cc2)n1,test,8,1,1,513080 +pos,POS-C027294,Cc1csc(SCC(=O)Nc2ccc3ccccc3c2)n1,test,8,1,1,121363 +pos,POS-C027310,Cc1csc2ncnc(N3Cc4c(N)nn(C)c4C3)c12,test,8,1,1,42605 +pos,POS-C027318,Cc1n[nH]c(C)c1C(=O)N1CCCC(Oc2cnccn2)C1,test,5,1,1,103885 +pos,POS-C027323,Cc1n[nH]c(C)c1C(C)CC(=O)N1CCc2c(F)ccc(F)c2C1,test,8,1,1,220274 +pos,POS-C027332,Cc1n[nH]c(C)c1CC(=O)N1CCCCC1CC(=O)O,test,8,1,1,76817 +pos,POS-C027337,Cc1n[nH]c(C)c1CC(=O)N1Cc2ccccc2OC(C)C1,test,8,1,1,183042 +pos,POS-C027366,Cc1n[nH]c(C)c1S(=O)(=O)N1CCOc2ccc(Cl)cc21,test,5,1,1,507334 +pos,POS-C027369,Cc1n[nH]c(C)c1S(=O)(=O)NCc1cc(C(=O)O)c(C)o1,test,5,1,1,27933 +pos,POS-C027371,Cc1n[nH]c(SCC(=O)Nc2ccc(Cl)cn2)nc1=O,test,8,1,1,503479 +pos,POS-C027385,Cc1nc(-c2cc(S(=O)(=O)N3CCC(C(=O)N4CCc5ccccc54)CC3)c(C)s2)no1,test,5,1,1,338327 +pos,POS-C027388,Cc1nc(-c2cc(S(=O)(=O)NC(C)Cc3ccco3)c(C)s2)sc1C,test,8,1,1,180310 +pos,POS-C027389,Cc1nc(-c2cc(S(=O)(=O)NCC(=O)NC3CCCC3)c(C)s2)no1,test,5,1,1,106879 +pos,POS-C027391,Cc1nc(-c2cc(S(=O)(=O)NCc3ccc(Br)cc3)c(C)s2)cs1,test,8,1,1,122339 +pos,POS-C027399,Cc1nc(-c2ccc(C(=O)NC3CCCCC3)cc2)cs1,test,5,1,1,469155 +pos,POS-C027407,Cc1nc(-c2ccc(NC(=O)C3CC=CCC3C(=O)O)cc2)cs1,test,8,1,1,210574 +pos,POS-C027412,Cc1nc(-c2ccc(S(=O)(=O)N3CC(N4CCCC4)C3)cc2)co1,test,8,1,1,183804 +pos,POS-C027418,Cc1nc(-c2ccc3c(c2)CCN3C(=O)c2ccc(F)cc2)cs1,test,8,1,1,532595 +pos,POS-C027428,Cc1nc(-c2cccc(NC(=O)c3ccc(-n4ccnc4)cc3)c2)n[nH]1,test,5,1,1,242204 +pos,POS-C027430,Cc1nc(-c2cccc(NC(=O)c3ccc(C(=O)O)s3)c2)n[nH]1,test,8,1,1,84372 +pos,POS-C027443,Cc1nc(-c2ccccc2)oc1C(=O)O,test,8,1,1,21294 +pos,POS-C027452,Cc1nc(-c2ccccc2)sc1CNC(=O)c1cccc(Br)c1,test,8,1,1,527341 +pos,POS-C027454,Cc1nc(-c2ccccc2Cl)sc1CNC(=O)Cn1cncn1,test,16,1,2,87145 +pos,POS-C027482,Cc1nc(-c2cnc(-c3ccc(Br)cc3F)[nH]2)n(C(C)C)n1,test,8,1,1,512845 +pos,POS-C027485,Cc1nc(-c2cnn(C)c2)nc2c1[nH]c1ncc(-c3ccc(N4CCN(C)CC4)cc3)cc12,test,5,1,1,377653 +pos,POS-C027488,Cc1nc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1cccc(N2CCC(S(C)(=O)=O)CC2)c1,test,8,1,1,550305 +pos,POS-C027493,Cc1nc(-c2nn(CCN3CCCCC3)c3ccccc23)no1,test,8,1,1,184439 +pos,POS-C027508,Cc1nc(-n2cccc2)sc1C(=O)N[C@@H](CCCNC(N)=O)C(=O)O,test,5,1,1,104249 +pos,POS-C027519,Cc1nc(C#Cc2ccnc(Cl)c2)c(C)n1-c1ccc(F)cc1,test,6,1,1,198736 +pos,POS-C027526,Cc1nc(C(=O)N2CC(OCc3cccc4ccccc34)C2)co1,test,8,1,1,246225 +pos,POS-C027533,Cc1nc(C(=O)N2CCC3CN(c4ccccn4)CC32)cs1,test,8,1,1,518169 +pos,POS-C027536,Cc1nc(C(=O)N2CCCc3cc(F)ccc32)nc(N2CC[C@@H](N)C2)c1C,test,8,1,1,292072 +pos,POS-C027537,Cc1nc(C(=O)N2CCN(Cc3ccc(C)c(C)c3)CC2)c(C)o1,test,5,1,1,266935 +pos,POS-C027544,Cc1nc(C(=O)N2c3ccccc3CC2C)cc(C(F)(F)F)n1,test,5,1,1,120413 +pos,POS-C027552,Cc1nc(C(=O)NCC(=O)O)c(O)c2ccc(Oc3ccccc3)cc12,test,16,1,1,241757 +pos,POS-C027553,Cc1nc(C(=O)NCC(=O)O)nn1-c1ccc(F)cc1,test,5,1,1,22562 +pos,POS-C027567,Cc1nc(C(=O)O)c(-c2ccccc2)s1,test,8,1,1,20935 +pos,POS-C027568,Cc1nc(C(=O)O)c(Cc2ccccc2)s1,test,8,1,1,23109 +pos,POS-C027581,Cc1nc(C(C)(C)NC(=O)c2c(C)nn(C)c2C)sc1C,test,8,1,1,514849 +pos,POS-C027587,Cc1nc(C(C)C)ccc1C(=O)Nc1ccn(-c2ncccc2Cl)n1,test,8,1,1,472545 +pos,POS-C027596,Cc1nc(C(N)=O)nc(N2CC[C@@H](NC(C)c3ccccc3F)C2)c1C,test,8,1,1,263837 +pos,POS-C027605,Cc1nc(C)c(C(=O)N(C)C2CN(c3cc4c(nn3)CCC4)C2)s1,test,8,1,1,184928 +pos,POS-C027607,Cc1nc(C)c(C(=O)N2C(C(=O)N(C)C)C[C@@H]3OCC[C@@H]32)s1,test,8,1,1,108703 +pos,POS-C027610,Cc1nc(C)c(C(=O)N2CCC(Oc3cnccn3)C2)s1,test,8,1,1,67116 +pos,POS-C027617,Cc1nc(C)c(C(=O)N2CCOCC2CC(=O)O)o1,test,5,1,1,29619 +pos,POS-C027622,Cc1nc(C)c(C(=O)NCc2ccc(-c3ccco3)nc2)s1,test,8,1,1,124119 +pos,POS-C027627,Cc1nc(C)c(C(=O)Nc2ccc(OCC(=O)O)cc2C)s1,test,5,1,1,93727 +pos,POS-C027631,Cc1nc(C)c(C(C)N(C)C(=O)Cn2ncc3cccnc32)s1,test,5,1,1,140382 +pos,POS-C027637,Cc1nc(C)c(C)c(N2CCN(c3nc4ccccc4nc3C)CC2)n1,test,8,1,1,293511 +pos,POS-C027642,Cc1nc(C)c(CC(=O)NCc2ccc3c(c2)OCO3)s1,test,8,1,1,93546 +pos,POS-C027643,Cc1nc(C)c(CC(=O)O)s1,test,8,1,1,434530 +pos,POS-C027646,Cc1nc(C)c(CCNS(=O)(=O)c2ccc(Br)cc2)s1,test,8,1,1,42761 +pos,POS-C027648,Cc1nc(C)c(CN(C)Cc2ccc3c(c2)OCCO3)s1,test,8,1,1,142342 +pos,POS-C027655,Cc1nc(C)c(CN2CCCC(NS(=O)(=O)C3CC3)C2)s1,test,5,1,1,511576 +pos,POS-C027663,Cc1nc(C)c(F)c(N2CCN(Cc3ccn(C)c(=O)c3)CC2)n1,test,16,1,2,186341 +pos,POS-C027666,Cc1nc(C)c(F)c(N2CCN(c3ncnc4sccc34)CC2)n1,test,5,1,1,130753 +pos,POS-C027668,Cc1nc(C)c(F)c(OCC2CCN(c3cc(C#N)ccn3)CC2)n1,test,5,1,1,530163 +pos,POS-C027669,Cc1nc(C)c(F)c(OCC2CCN(c3nc(C4CC4)ns3)CC2)n1,test,7,1,1,186415 +pos,POS-C027670,Cc1nc(C)c(S(=O)(=O)N2CCc3c(F)cc(F)cc32)s1,test,5,1,1,37964 +pos,POS-C027685,Cc1nc(C)n(CCC(=O)O)n1,test,8,1,1,431315 +pos,POS-C027691,Cc1nc(C2CC2)nc(C)c1C(=O)NCC1CCC1,test,8,1,1,108138 +pos,POS-C027695,Cc1nc(C2CC2)nc(N2CCN(Cc3ccc(C#N)cc3)CC2)c1C,test,6,1,1,320391 +pos,POS-C027699,Cc1nc(C2CC2)nc(N2CCN(c3nc4c(cc3C#N)CCC4)CC2)c1F,test,5,1,1,315383 +pos,POS-C027701,Cc1nc(C2CC2)oc1C(=O)N1Cc2ccccc2C[C@H]1C(N)=O,test,5,1,1,213608 +pos,POS-C027702,Cc1nc(C2CC2)oc1C(=O)Nc1nc(CN2CCOCC2)cs1,test,8,1,1,143908 +pos,POS-C027703,Cc1nc(C2CC2)oc1C(=O)O,test,8,1,1,439164 +pos,POS-C027704,Cc1nc(C2CC2)sc1C(=O)O,test,6,1,1,438923 +pos,POS-C027711,Cc1nc(C2CCCN(Cc3nc(C(=O)O)cs3)C2)sc1C,test,8,1,1,514169 +pos,POS-C027715,Cc1nc(C2CCCN2S(=O)(=O)Cc2cccc(F)c2)n[nH]1,test,8,1,1,68492 +pos,POS-C027722,Cc1nc(C2CCN(C(=O)Nc3ccc(C(=O)N(C)C)cc3)C2)no1,test,8,1,1,525725 +pos,POS-C027724,Cc1nc(C2CCN(C(=O)c3cc(F)cc4cccnc34)CC2)c2n1CCNC2,test,8,1,1,545336 +pos,POS-C027726,Cc1nc(C2CCN(C(=O)c3ccc[nH]3)CC2)sc1C(=O)O,test,5,1,1,96675 +pos,POS-C027733,Cc1nc(C2CN(C(=O)Cc3c[nH]c4ccc(Cl)cc34)CCO2)no1,test,5,1,1,522975 +pos,POS-C027740,Cc1nc(CC(=O)N[C@H](CCCNC(N)=O)C(=O)O)cs1,test,5,1,1,31701 +pos,POS-C027761,Cc1nc(CN2CCC(CNC(=O)NCc3cccc(CO)c3)CC2)oc1C,test,8,1,1,543981 +pos,POS-C027795,Cc1nc(COc2cccc(C(=O)N3CCCC3)c2)no1,test,8,1,1,96565 +pos,POS-C027804,Cc1nc(Cc2ccccc2)sc1C(=O)NC1CCCc2nn(C)cc21,test,8,1,1,483523 +pos,POS-C027813,Cc1nc(Cn2nnc(NC(=O)C3CC3)c2C)no1,test,5,1,1,16111 +pos,POS-C027815,Cc1nc(I)ccc1Oc1ccnc(Cl)c1,test,13,1,2,19826 +pos,POS-C027820,Cc1nc(N(C)C2CN(c3cnccn3)C2)cc(C(F)(F)F)n1,test,8,1,1,454098 +pos,POS-C027823,Cc1nc(N(C)CC2CN(c3ccc(C#N)cn3)C2)[nH]c(=O)c1F,test,8,1,1,130745 +pos,POS-C027828,Cc1nc(N)nc(N)c1-c1ccc(Cl)c(Cl)c1,test,6,1,1,447637 +pos,POS-C027845,Cc1nc(N2CC3CN(c4cc(=O)n5ccccc5n4)CC3C2)[nH]c(=O)c1F,test,5,1,1,533397 +pos,POS-C027854,Cc1nc(N2CCC(N3CCOC3=O)C2)cc(C(F)(F)F)n1,test,6,1,1,43218 +pos,POS-C027857,Cc1nc(N2CCC3(CCO3)CC2)c2cc[nH]c2n1,test,8,1,1,71968 +pos,POS-C027865,Cc1nc(N2CCCC2)nc(C)c1NC(=O)c1cccs1,test,6,1,1,101267 +pos,POS-C027871,Cc1nc(N2CCC[C@@H](CN3CCOCC3)C2)ccc1C#N,test,8,1,1,193150 +pos,POS-C027882,Cc1nc(N2CCN(C)CC2)nc2c1Nc1ccccc1S2,test,5,1,1,140468 +pos,POS-C027884,Cc1nc(N2CCN(CC3CC3)CC2)ccc1Br,test,13,1,2,510951 +pos,POS-C027887,Cc1nc(N2CCN(Cc3ccccc3)CC2)nc(N2CCOCC2)c1[N+](=O)[O-],test,8,1,1,297187 +pos,POS-C027889,Cc1nc(N2CCN(Cc3coc(C)n3)CC2)cc(C(C)(C)C)n1,test,8,1,1,236309 +pos,POS-C027894,Cc1nc(N2CCN(c3cnccc3C#N)CC2)cc(-n2cccn2)n1,test,5,1,1,473334 +pos,POS-C027895,Cc1nc(N2CCN(c3cnccn3)CC2)cc(C(F)(F)F)n1,test,8,1,1,454090 +pos,POS-C027896,Cc1nc(N2CCN(c3nc(C)ns3)CC2)cc(C(C)(C)C)n1,test,4,1,1,153139 +pos,POS-C027897,Cc1nc(N2CCN(c3nc4ccc(F)cc4o3)CC2)[nH]c(=O)c1F,test,5,1,1,123014 +pos,POS-C027898,Cc1nc(N2CCN(c3nccn3C)CC2)c2ccncc2n1,test,8,1,1,140606 +pos,POS-C027906,Cc1nc(N2CCOCC2)nc(C)c1NC(=O)c1ccncc1,test,7,1,1,140019 +pos,POS-C027913,Cc1nc(NC(=O)C2CCCOC2)sc1Cc1ccc(F)cc1,test,8,1,1,468558 +pos,POS-C027917,Cc1nc(NC(=O)CSc2ccc(Cl)cc2)ccc1Cl,test,8,1,1,57112 +pos,POS-C027921,Cc1nc(NC(=O)N2CC(=O)NC3CCCCC32)ccc1-c1ccccc1,test,8,1,1,318231 +pos,POS-C027922,Cc1nc(NC(=O)N2CCCC2CO)nn1-c1ccccc1,test,5,1,1,103797 +pos,POS-C027939,Cc1nc(NC(CO)CO)ccc1Br,test,8,1,1,441532 +pos,POS-C027947,Cc1nc(NC2CN(c3ccccn3)C2)cc(C(F)(F)F)n1,test,5,1,1,61110 +pos,POS-C027951,Cc1nc(NCCC2CC(C)OC(C)C2)cc(-c2ccccn2)n1,test,6,1,1,268779 +pos,POS-C027960,Cc1nc(NCCn2cccn2)c2cnn(C)c2n1,test,8,1,1,28050 +pos,POS-C027964,Cc1nc(NCc2ccc(-c3cccc(Cl)c3C)o2)n[nH]1,test,8,1,1,89465 +pos,POS-C027968,Cc1nc(NCc2cnn(Cc3ccc(C(F)(F)F)nc3)c2)nc2c1NC(=O)[C@H](C)N2C,test,8,1,1,284310 +pos,POS-C027971,Cc1nc(Nc2ccc(Cl)cc2)sc1C(=O)c1ccncc1,test,6,1,1,117211 +pos,POS-C027975,Cc1nc(Nc2ccc(F)cn2)sc1C(=O)NCCc1ccc(Cl)cc1,test,5,1,1,203025 +pos,POS-C028001,Cc1nc(SCC(=O)Nc2ccc3c(c2)OCO3)oc1C,test,8,1,1,61770 +pos,POS-C028002,Cc1nc(SCC(=O)Nc2cccc(C(F)(F)F)c2)oc1C,test,8,1,1,59245 +pos,POS-C028007,Cc1nc(SCC(=O)Nc2ccccn2)n(-c2ccccc2)c1C,test,8,1,1,211835 +pos,POS-C028016,Cc1nc([C@@H]2CC[C@H](CNC(=O)c3cnn(C)c3C)O2)n[nH]1,test,8,1,1,76149 +pos,POS-C028017,Cc1nc([C@@H]2CN(S(=O)(=O)N3CCCCC3)C[C@H]2C2CC2)n[nH]1,test,8,1,1,515232 +pos,POS-C028022,Cc1nc2c(=O)n(C)c(=O)nc-2n(C)n1,test,5,1,1,438834 +pos,POS-C028025,Cc1nc2c(C(=O)NC3(c4ccccc4)CCC3)cccc2o1,test,5,1,1,245960 +pos,POS-C028033,Cc1nc2c(NCc3cccc(S(C)(=O)=O)c3)nccn2c1-c1ccc(O)c(F)c1,test,5,1,1,306791 +pos,POS-C028039,Cc1nc2c([nH]1)CC(C(=O)NCCCN1CCOCC1)CC2,test,5,1,1,465197 +pos,POS-C028041,Cc1nc2c([nH]1)CC(C(=O)O)CC2,test,8,1,1,440984 +pos,POS-C028056,Cc1nc2c(c(N3CCN(c4ncnc5nc[nH]c45)CC3)n1)CCC2,test,5,1,1,181775 +pos,POS-C028064,Cc1nc2c(o1)CCCC2N[C@@H](C)c1ccccc1Cl,test,5,1,1,136649 +pos,POS-C028065,Cc1nc2c(o1)c1c3c(ccc1c1occ(C)c21)C(C)(C)CCC3,test,4,1,1,542058 +pos,POS-C028066,Cc1nc2c(s1)CCCC2C(=O)O,test,8,1,1,440447 +pos,POS-C028067,Cc1nc2c(sc(=S)n2-c2ccccc2)c(=O)n1/N=C/c1ccc(Cl)cc1,test,5,1,1,238888 +pos,POS-C028068,Cc1nc2c3ccccc3[nH]n2c(=O)c1CCC(=O)Nc1cnn(C)c1,test,8,1,1,212014 +pos,POS-C028071,Cc1nc2cc(-c3noc(-c4ccccc4C(F)(F)F)n3)ccc2o1,test,6,1,1,155636 +pos,POS-C028087,Cc1nc2cc(NC(=O)C(CC(C)C)n3cccc3)ccc2n1CCCN(C)C,test,8,1,1,360650 +pos,POS-C028089,Cc1nc2cc(NC(=O)CSc3ccc(F)cc3)ccc2s1,test,8,1,1,461333 +pos,POS-C028092,Cc1nc2cc(NC(=O)Nc3cccc(C(F)(F)F)c3)ccc2n1C,test,8,1,1,161794 +pos,POS-C028093,Cc1nc2cc(NC(=O)c3cc4c(nn3)CCC4)ccc2s1,test,5,1,1,121704 +pos,POS-C028094,Cc1nc2cc(NC(=O)c3ccc(F)c(C)n3)ccc2s1,test,5,1,1,83791 +pos,POS-C028101,Cc1nc2cc[nH]n2c(=O)c1CC(=O)NC1CCOc2c(Cl)cccc21,test,5,1,1,205944 +pos,POS-C028105,Cc1nc2ccc(C(=O)NC3CCN(C4CCN(C)CC4)C3)cc2s1,test,7,1,1,269394 +pos,POS-C028110,Cc1nc2ccc(C(=O)O)cc2o1,test,5,1,1,444923 +pos,POS-C028112,Cc1nc2ccc(Cl)cn2c(=O)c1NC(=O)C(c1ccccc1)c1ccccc1,test,5,1,1,348024 +pos,POS-C028116,Cc1nc2ccc(NC(=O)CC3(n4cccc4)CCOCC3)cc2[nH]1,test,8,1,1,260069 +pos,POS-C028124,Cc1nc2ccc(NC(=O)c3cncnc3)cn2n1,test,5,1,1,448964 +pos,POS-C028125,Cc1nc2ccc(NCc3cccc(C(F)(F)F)c3)cc2n(CCNC(=O)CO)c1=O,test,8,1,1,541738 +pos,POS-C028133,Cc1nc2ccccc2c(=O)n1-c1cccc(NC(=O)c2ccc3c(c2)OCO3)c1,test,5,1,1,491521 +pos,POS-C028139,Cc1nc2ccccc2c(=O)n1CC1CCN(C2CCN(CC(F)(F)F)C2=O)CC1,test,8,1,1,319586 +pos,POS-C028155,Cc1nc2ccccc2n1C1CN(C(=O)CSC2CCCC2)C1,test,8,1,1,228826 +pos,POS-C028164,Cc1nc2ccccc2n1C1CN(c2cc(C(F)(F)F)ccn2)C1,test,8,1,1,161747 +pos,POS-C028166,Cc1nc2ccccc2n1C1CN(c2ccnc3ccccc23)C1,test,8,1,1,278148 +pos,POS-C028172,Cc1nc2ccccc2n1CC(=O)N1CC(=O)NCC1(C)C,test,8,1,1,519365 +pos,POS-C028179,Cc1nc2ccccc2nc1C(=O)O,test,5,1,1,8174 +pos,POS-C028180,Cc1nc2ccccc2nc1CSc1ncnc2nc[nH]c12,test,8,1,1,84470 +pos,POS-C028181,Cc1nc2ccccc2nc1N1CC(Cn2cc(Cl)cn2)C1,test,8,1,1,125830 +pos,POS-C028183,Cc1nc2ccccc2nc1N1CCC(N(C)S(C)(=O)=O)C1,test,8,1,1,106479 +pos,POS-C028199,Cc1nc2ccccn2c1C(=O)N1CCC(c2cccs2)CC1,test,6,1,1,214275 +pos,POS-C028201,Cc1nc2ccccn2c1C(=O)NNS(=O)(=O)c1ccc(C(C)(C)C)cc1,test,5,1,1,260326 +pos,POS-C028202,Cc1nc2ccccn2c1CNC(=O)NCC1Cc2ccccc21,test,8,1,1,253542 +pos,POS-C028203,Cc1nc2ccnn2c(C)c1C(=O)N1CCCC(c2ccccc2)CC1,test,8,1,1,318086 +pos,POS-C028215,Cc1nc2n(n1)CC(NC(=O)COc1ccccc1)CC2,test,8,1,1,100072 +pos,POS-C028217,Cc1nc2n(n1)CC(NC(=O)N1CCCC1c1ccc(Cl)c(Cl)c1)CC2,test,5,1,1,219998 +pos,POS-C028218,Cc1nc2n(n1)CC(NC(=O)N1CC[C@@H](Oc3ccncc3)C1)CC2,test,5,1,1,189038 +pos,POS-C028227,Cc1nc2nc(SCC(=O)Nc3ccc(F)cc3)[nH]c(=O)c2nc1C,test,5,1,1,120870 +pos,POS-C028229,Cc1nc2nccc(C(=O)NC3CC(c4ccc(Cl)cc4)C3)c2[nH]1,test,5,1,1,205767 +pos,POS-C028230,Cc1nc2ncccc2c(=O)n1-c1cccc(NC(=O)c2ccccc2C(F)(F)F)c1,test,10,1,2,328097 +pos,POS-C028234,Cc1nc2ncnn2c(N2CC3C(=O)N(C)C(=O)C3C2)c1C,test,6,1,1,67511 +pos,POS-C028241,Cc1nc2onc(C)c2c(C)c1CCC(=O)O,test,8,1,1,450005 +pos,POS-C028261,Cc1ncc(-c2ccnc(Nc3ccc(S(C)(=O)=O)cc3)n2)n1C(C)C,test,3,1,1,222177 +pos,POS-C028273,Cc1ncc(C(=O)O)[nH]1,test,5,1,1,557195 +pos,POS-C028280,Cc1ncc(CCCN(C)C)cc1Nc1ncc2c(n1)-c1ccc(C(F)(F)F)cc1NC(=S)C2,test,5,1,1,366347 +pos,POS-C028285,Cc1ncc(CNC(=O)c2ccc(-n3cnnn3)cc2Cl)s1,test,5,1,1,36681 +pos,POS-C028289,Cc1ncc(CO)c(C=O)c1O,test,5,1,1,439185 +pos,POS-C028295,Cc1ncc(CSSCc2cnc(C)c(O)c2CO)c(CO)c1O,test,13,1,1,519031 +pos,POS-C028297,Cc1ncc(F)c(Nc2n[nH]c3c2CN(C(=O)N2C[C@@H](C)N(CC4CCOCC4)C[C@@H]2C)C3(C)C)n1,test,5,1,1,382473 +pos,POS-C028303,Cc1ncc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cccnc2)n1,test,14,1,1,402335 +pos,POS-C028307,Cc1ncc(OC[C@@]2(c3cccc(F)c3)C[C@H]2C(=O)Nc2ccc(F)cn2)c(C)n1,test,16,1,1,544815 +pos,POS-C028311,Cc1ncc([N+](=O)[O-])cc1C(=O)N1CC(c2ccccc2)OCC1(C)C,test,5,1,1,479709 +pos,POS-C028319,Cc1ncc([N+](=O)[O-])n1CCc1ccncc1,test,8,1,1,13630 +pos,POS-C028325,Cc1ncc2c(n1)CCN(C(=O)C1(c3cccc(F)c3)CCCC1)C2,test,5,1,1,286465 +pos,POS-C028327,Cc1ncc2n1CCC(C(=O)O)C2,test,6,1,1,440978 +pos,POS-C028331,Cc1nccc(CCC(=O)O)n1,test,8,1,1,434932 +pos,POS-C028333,Cc1nccc(CNC(=O)NC(C)c2cc(F)ccc2N(C)C)n1,test,8,1,1,186325 +pos,POS-C028343,Cc1nccc(NC(=O)N2CCC(c3nccs3)CC2)n1,test,5,1,1,454576 +pos,POS-C028356,Cc1nccc(OC2CCN(C(=O)CNC(=O)OCc3ccccc3)C2)n1,test,8,1,1,260484 +pos,POS-C028357,Cc1nccc(OC2CCN(C(=O)NCc3ccc(F)cc3)CC2)n1,test,8,1,1,220638 +pos,POS-C028360,Cc1nccc(OC2CCN(C(=O)c3cc(-c4ccco4)[nH]n3)C2)n1,test,8,1,1,169146 +pos,POS-C028361,Cc1nccc(OC2CCN(C(=O)c3ccccc3C(=O)c3ccccc3)CC2)n1,test,8,1,1,364627 +pos,POS-C028362,Cc1nccc(OC2CCN(C(=O)c3nc4ccccc4s3)C2)n1,test,8,1,1,522802 +pos,POS-C028363,Cc1nccc2c1[nH]c1ccccc12,test,5,1,1,21938 +pos,POS-C028371,Cc1nccn1-c1cc(N2CCC3(CC2)OCCO3)nc2ccnn12,test,5,1,1,181647 +pos,POS-C028378,Cc1nccn1-c1ccc(C(=O)N(Cc2ccccc2)c2ccccn2)nn1,test,7,1,1,305798 +pos,POS-C028384,Cc1nccn1-c1ncccc1CNC(=O)C1(c2ccccc2Cl)CCOCC1,test,7,1,1,490064 +pos,POS-C028399,Cc1nccn1CC1CN(S(=O)(=O)c2ccc3c(c2)CCCC3)C1,test,5,1,1,227869 +pos,POS-C028405,Cc1nccn1CCC(C(N)=O)(c1ccccc1)c1ccccc1,test,16,1,1,538849 +pos,POS-C028411,Cc1ncn(CC(=O)N2CCCC(Oc3ncccn3)C2)c(=O)c1C,test,8,1,1,525818 +pos,POS-C028415,Cc1ncn(CC(=O)NCc2cncc(-c3ccco3)c2)c(=O)c1C,test,5,1,1,529399 +pos,POS-C028427,Cc1ncnc(N(C)C2CCCN(S(=O)(=O)c3cc(F)cc(F)c3)C2)c1F,test,5,1,1,468548 +pos,POS-C028429,Cc1ncnc(N2CC(N3CCc4sccc4C3)C2)c1C,test,8,1,1,144258 +pos,POS-C028440,Cc1ncnc(N2CCN(C(=O)COc3cccc(Cl)c3)CC2)c1F,test,4,1,1,170130 +pos,POS-C028442,Cc1ncnc(N2CCN(C(=O)Cc3cccc(C(F)(F)F)c3)CC2)c1F,test,8,1,1,472673 +pos,POS-C028445,Cc1ncnc(N2CCN(C(=O)Nc3ccccc3Cl)CC2)c1F,test,8,1,1,129460 +pos,POS-C028446,Cc1ncnc(N2CCN(C(=O)c3c(C)nn(C)c3C)CC2)c1F,test,8,1,1,145219 +pos,POS-C028449,Cc1ncnc(N2CCN(C(=O)c3cc4ccccc4o3)CC2)c1F,test,8,1,1,206661 +pos,POS-C028452,Cc1ncnc(N2CCN(C(=O)c3nccc4ccccc34)CC2)c1F,test,8,1,1,245791 +pos,POS-C028457,Cc1ncnc(N2CCN(c3ccc(C(F)(F)F)nc3)CC2)c1C,test,5,1,1,462499 +pos,POS-C028458,Cc1ncnc(N2CCN(c3ccnc(N4CCCC4)n3)CC2)c1C,test,6,1,1,234162 +pos,POS-C028473,Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)cc1,test,8,1,1,396308 +pos,POS-C028479,Cc1ncsc1C(=O)N1CCC(CC(=O)O)CC1,test,5,1,1,29430 +pos,POS-C028484,Cc1ncsc1C(=O)N1C[C@@H](C(=O)O)[C@H](c2ccccc2)C1,test,5,1,1,127203 +pos,POS-C028486,Cc1ncsc1C(=O)N[C@H](C(=O)O)C(C)(C)C,test,8,1,1,17428 +pos,POS-C028512,Cc1nn(-c2ccc(Nc3ccc(NC(=O)c4c(F)cccc4F)cc3)nn2)c(C)c1C,test,10,1,2,546818 +pos,POS-C028515,Cc1nn(-c2cccc(Cl)c2)c(C(F)F)c1C(=O)O,test,8,1,1,506518 +pos,POS-C028522,Cc1nn(-c2ccccc2)c(C)c1/C=N/NC(=O)c1ccccn1,test,8,1,1,528833 +pos,POS-C028528,Cc1nn(-c2ccccc2)c(C)c1S(=O)(=O)N1CCC(C(=O)N2CCc3ccccc3C2)CC1,test,8,1,1,387249 +pos,POS-C028535,Cc1nn(-c2ccccc2)c2nc3c(cc12)C(=O)NC(c1cccs1)N3,test,8,1,1,240671 +pos,POS-C028539,Cc1nn(-c2ccccc2)c2sc(C(=O)N3CCOCC3)cc12,test,8,1,1,167486 +pos,POS-C028555,Cc1nn(-c2nc3ccccc3n2C)c2c1C(c1cccc(F)c1F)CC(=O)N2,test,5,1,1,304062 +pos,POS-C028568,Cc1nn(C(C)C)c(C)c1NS(=O)(=O)c1ccc(Br)cc1,test,8,1,1,70633 +pos,POS-C028577,Cc1nn(C(F)F)c(C)c1CC(=O)NCCC1CCN(C)CC1,test,8,1,1,154022 +pos,POS-C028581,Cc1nn(C)c(-n2ccnc2C)c1C(=O)N[C@@H](C)CN(C)C,test,8,1,1,114010 +pos,POS-C028591,Cc1nn(C)c(C(=O)NNC(=O)c2ccc3c(c2)OCO3)c1Cl,test,5,1,1,59100 +pos,POS-C028592,Cc1nn(C)c(C(=O)NNC(=S)NC2CCCCC2)c1Cl,test,5,1,1,508333 +pos,POS-C028594,Cc1nn(C)c(C(F)F)c1C(=O)O,test,8,1,1,433666 +pos,POS-C028611,Cc1nn(C)c(C)c1C(=O)NCCc1ccc(-c2cccs2)s1,test,8,1,1,176696 +pos,POS-C028616,Cc1nn(C)c(C)c1C(=O)NCc1nccnc1-c1ccsc1,test,8,1,1,132172 +pos,POS-C028618,Cc1nn(C)c(C)c1C(=O)Nc1ccc(F)c(C(=O)O)c1,test,8,1,1,61286 +pos,POS-C028619,Cc1nn(C)c(C)c1C(=O)Nc1ccc2c(c1)N(C)S(=O)(=O)N2C,test,8,1,1,104223 +pos,POS-C028624,Cc1nn(C)c(C)c1CC(=O)N(CC(=O)O)CC1CC1,test,8,1,1,76838 +pos,POS-C028626,Cc1nn(C)c(C)c1CC(=O)O,test,9,1,1,558537 +pos,POS-C028633,Cc1nn(C)c(C)c1CNC(=O)c1[nH]c2ccccc2c1NC(=O)c1ccc(Cl)cc1,test,5,1,1,350496 +pos,POS-C028639,Cc1nn(C)c(C)c1OCC(=O)O,test,8,1,1,435815 +pos,POS-C028640,Cc1nn(C)c(C)c1S(=O)(=O)N(C)C1CN(c2ccccn2)C1,test,8,1,1,460102 +pos,POS-C028648,Cc1nn(C)c(C)c1S(=O)(=O)N1CCC(COc2cc(-c3ccccc3)ncn2)CC1,test,8,1,1,342506 +pos,POS-C028656,Cc1nn(C)c(C)c1S(=O)(=O)NC1CCN(C2CCOCC2)C1,test,8,1,1,114909 +pos,POS-C028657,Cc1nn(C)c(C)c1S(=O)(=O)NC1CN(c2cnccn2)C1,test,8,1,1,452407 +pos,POS-C028659,Cc1nn(C)c(C)c1S(=O)(=O)NCC1(O)CCCc2occc21,test,5,1,1,108890 +pos,POS-C028664,Cc1nn(C)c2c1C(c1ccc(C(F)(F)F)cc1)C(C#N)=C(N)O2,test,5,1,1,119034 +pos,POS-C028683,Cc1nn(C)cc1-c1nc2ncc(Cl)c(N3CCN(Cc4ccc(Cl)cc4)CC3)c2[nH]1,test,8,1,1,490038 +pos,POS-C028685,Cc1nn(C)cc1/C=N/NC(=O)c1ccc(Cn2cc(Cl)cn2)cc1,test,5,1,1,166382 +pos,POS-C028688,Cc1nn(C)cc1C(=O)Nc1ccn(Cc2c(F)cccc2Cl)n1,test,8,1,1,122487 +pos,POS-C028695,Cc1nn(C)cc1CN(C)C(=O)COc1ccc2ccccc2c1,test,8,1,1,255985 +pos,POS-C028698,Cc1nn(C)cc1CN1CCC2CN(c3ccc(C(F)(F)F)cn3)CC21,test,8,1,1,223734 +pos,POS-C028702,Cc1nn(C)cc1S(=O)(=O)NC(=O)CC1CCC(C)(C)CC1,test,5,1,1,114366 +pos,POS-C028707,Cc1nn(C2CCOCC2)cc1C(=O)O,test,8,1,1,4426 +pos,POS-C028711,Cc1nn(C2CCS(=O)(=O)C2)c2ncc(-c3ccncc3)cc12,test,8,1,1,127955 +pos,POS-C028726,Cc1nn(CC(=O)O)c(C)c1Cl,test,8,1,1,434163 +pos,POS-C028729,Cc1nn(CC(=O)O)cc1-c1ccccc1,test,8,1,1,24221 +pos,POS-C028734,Cc1nn(CC(F)(F)F)c(C)c1CC(=O)NCC1CCCN(C)C1,test,7,1,1,153406 +pos,POS-C028736,Cc1nn(CC(F)(F)F)cc1C(=O)Nc1ccc2c(c1)C(=O)NCC2,test,5,1,1,516265 +pos,POS-C028742,Cc1nn(CCC(=O)NNC(=S)Nc2cccc(Cl)c2)c(C)c1Br,test,5,1,1,94790 +pos,POS-C028754,Cc1nn(CCNC(=O)c2c(-c3ccccc3Cl)noc2C)c(C)c1-c1ccco1,test,8,1,1,332456 +pos,POS-C028759,Cc1nn(CCNC(=O)c2ccccc2C(F)(F)F)c(C)c1-c1cccs1,test,8,1,1,245272 +pos,POS-C028762,Cc1nn(CCNC(=O)c2ccccc2SC(F)F)c(C)c1-c1ccco1,test,5,1,1,248572 +pos,POS-C028777,Cc1nn(CCO)c(C)c1C(=O)O,test,9,1,1,435806 +pos,POS-C028788,Cc1nn(Cc2cccc(C(=O)N/N=C/c3cccc4cccnc34)c2)c(C)c1Cl,test,8,1,1,348874 +pos,POS-C028795,Cc1nn(Cc2ccccc2Cl)c(C)c1NC(=O)C(F)(F)F,test,8,1,1,58753 +pos,POS-C028801,Cc1nn2c(CNC3CCOC4(CCOCC4)C3)c(C)nc2s1,test,5,1,1,521141 +pos,POS-C028817,Cc1nnc(-c2c(C)[nH]c(C)c2S(=O)(=O)N2CCCC(C)C2)o1,test,13,1,1,111211 +pos,POS-C028829,Cc1nnc(-c2ccc(S(=O)(=O)NCc3ccco3)o2)o1,test,5,1,1,22776 +pos,POS-C028832,Cc1nnc(-c2ccc3ccn(CC(=O)Nc4ccccc4F)c3c2)o1,test,8,1,1,240115 +pos,POS-C028834,Cc1nnc(-c2cccc(Cl)c2)nc1N1CCC(C)CC1,test,12,1,2,136856 +pos,POS-C028838,Cc1nnc(-c2sc(NC(=O)[C@H](C(C)C)n3c(=O)[nH]c4ccccc4c3=O)nc2C)o1,test,5,1,1,283683 +pos,POS-C028845,Cc1nnc(C2CCCN(c3nccc(C(F)(F)F)n3)C2)o1,test,8,1,1,41583 +pos,POS-C028853,Cc1nnc(CCC(=O)O)n1C,test,8,1,1,431299 +pos,POS-C028855,Cc1nnc(CN2CC3CN(c4ccc(C#N)cn4)CC3C2)o1,test,8,1,1,518372 +pos,POS-C028857,Cc1nnc(CN2CCC(Oc3ccncc3Br)C2)n1C,test,5,1,1,70649 +pos,POS-C028868,Cc1nnc(CNCCN2C(=O)c3cccc4c(N(C)C)ccc(c34)C2=O)s1,test,16,1,1,285412 +pos,POS-C028871,Cc1nnc(Cc2ccc(C(=O)N3CCCC3)cc2)o1,test,5,1,1,96263 +pos,POS-C028877,Cc1nnc(N2CC(NC(=O)C3(c4ccc(F)cc4)CC3)C2)s1,test,8,1,1,130639 +pos,POS-C028883,Cc1nnc(N2CC(NC(=O)Cc3cn(C)c4ccccc34)C2)s1,test,9,1,1,177702 +pos,POS-C028885,Cc1nnc(N2CC(NC(=O)Nc3cccc(Cl)c3)C2)s1,test,8,1,1,41286 +pos,POS-C028887,Cc1nnc(N2CC(NC(=O)c3c(F)cccc3F)C2)s1,test,8,1,1,37992 +pos,POS-C028888,Cc1nnc(N2CC(NC(=O)c3cc(F)cc(Cl)c3)C2)s1,test,8,1,1,507052 +pos,POS-C028898,Cc1nnc(N2CC(Nc3ncc(C(F)(F)F)cc3Cl)C2)s1,test,8,1,1,505238 +pos,POS-C028905,Cc1nnc(N2CCC3CN(c4ccc(C(F)(F)F)cn4)CC32)s1,test,5,1,1,457228 +pos,POS-C028907,Cc1nnc(N2CCCC(N3CCCC3=O)C2)o1,test,8,1,1,31551 +pos,POS-C028916,Cc1nnc(N2C[C@@H](C)N(CCO)[C@@H](C)C2)nc1C,test,8,1,1,508513 +pos,POS-C028938,Cc1nnc(SC(C(=O)O)c2ccccc2)c2ccccc12,test,5,1,1,465856 +pos,POS-C028951,Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)Cn4cc(Cl)c(=O)c(Cl)c4)[C@H]3SC2)s1,test,13,1,1,201215 +pos,POS-C028961,Cc1nnc2c(N3CC(Cn4cc(Cl)cn4)C3)nccn12,test,5,1,1,507339 +pos,POS-C028971,Cc1nnc2c(N3CCOC(C(=O)N4CCSCC4)C3)nccn12,test,8,1,1,107333 +pos,POS-C028983,Cc1nnc2ccc(C(=O)O)cn12,test,8,1,1,438030 +pos,POS-C028985,Cc1nnc2ccc(N3CC(Cn4nc5c(cc4=O)CCC5)C3)nn12,test,8,1,1,177833 +pos,POS-C028988,Cc1nnc2ccc(N3CC4CN(C(=O)Cc5cccc(C(F)(F)F)c5)CC4C3)nn12,test,6,1,1,310606 +pos,POS-C028990,Cc1nnc2ccc(N3CC4CN(c5cccnc5C#N)CC4C3)nn12,test,5,1,1,473353 +pos,POS-C028999,Cc1nnc2ccc(NCC(c3ccco3)N3CCCCC3)nn12,test,5,1,1,188950 +pos,POS-C029011,Cc1nnc2n1CC(C(=O)O)CC2,test,8,1,1,435351 +pos,POS-C029013,Cc1nnc2n1CC(NC(=O)Nc1cccc(CN3CCCCC3=O)c1)CC2,test,8,1,1,540401 +pos,POS-C029021,Cc1nnc2sc(-c3cccc(NC(=O)c4cccnc4)c3)nn12,test,5,1,1,515574 +pos,POS-C029022,Cc1nnc2sc(-c3cnn(-c4ccccn4)c3C(F)(F)F)nn12,test,8,1,1,453027 +pos,POS-C029023,Cc1nnc2sc(=C(O)c3ccc(F)cc3)c(=O)n2c1=O,test,5,1,1,54339 +pos,POS-C029024,Cc1nnc2sc(C(=O)NCc3ccc(S(=O)(=O)C(F)(F)F)cc3)c(N)c2c1C,test,8,1,1,161823 +pos,POS-C029035,Cc1nnnn1-c1cc(NC(=O)NCC(O)c2ccc(F)cc2)ccc1F,test,5,1,1,163933 +pos,POS-C029036,Cc1nnnn1-c1ccc(C(=O)N2CCCC2C(=O)N(C)C)c(F)c1,test,5,1,1,137605 +pos,POS-C029047,Cc1nnsc1C(=O)N1CCN(c2ccccn2)CC1,test,5,1,1,43927 +pos,POS-C029055,Cc1noc(-c2ccc(CSCCC(=O)O)cc2)c1NC(=O)OC(C)c1ccccc1Cl,test,8,1,1,351901 +pos,POS-C029065,Cc1noc(-c2cncnc2Nc2ccc(Br)c(C)c2)n1,test,16,1,2,57009 +pos,POS-C029073,Cc1noc(C)c1-c1cc(O)cc(C(O)c2cccnc2)c1,test,5,1,1,164754 +pos,POS-C029081,Cc1noc(C)c1-c1ccc2[nH]c(=O)n3c2c1OC[C@@H]3c1ccccn1,test,5,1,1,242133 +pos,POS-C029082,Cc1noc(C)c1-c1cnc2c(-c3ccc(C(=O)O)cc3)cn([C@@H](C)c3ccccn3)c2c1,test,7,1,1,383704 +pos,POS-C029086,Cc1noc(C)c1C(=O)N1C[C@@H](N)[C@H](c2ccccc2)C1,test,8,1,1,137824 +pos,POS-C029088,Cc1noc(C)c1C(=O)NC1(C(=O)O)CCc2ccccc21,test,5,1,1,127490 +pos,POS-C029093,Cc1noc(C)c1C(=O)NCCc1ccc(-c2cnn(C)c2)cc1,test,8,1,1,218733 +pos,POS-C029099,Cc1noc(C)c1C(C)(C)NC(=O)c1ccc(Br)cn1,test,5,1,1,65065 +pos,POS-C029100,Cc1noc(C)c1C(C)(C)NC(=O)c1cnn(C(C)C)c1,test,5,1,1,111031 +pos,POS-C029105,Cc1noc(C)c1C(c1ccccc1)S(=O)(=O)c1ccccc1,test,8,1,1,208219 +pos,POS-C029108,Cc1noc(C)c1CC(=O)N(C)CC1Cc2ccccc2CO1,test,5,1,1,224528 +pos,POS-C029116,Cc1noc(C)c1CC(=O)NC1(CO)CCCC1,test,5,1,1,51109 +pos,POS-C029124,Cc1noc(C)c1CC(=O)NCCn1nc(C(F)(F)F)ccc1=O,test,5,1,1,63644 +pos,POS-C029125,Cc1noc(C)c1CC(=O)NCc1cc(-c2ccccc2)on1,test,8,1,1,167788 +pos,POS-C029138,Cc1noc(C)c1CCC(=O)N1CCCN(C2CCOC2)CC1,test,8,1,1,196539 +pos,POS-C029162,Cc1noc(C)c1CN1CCOc2ccccc2C1C(=O)O,test,5,1,1,517779 +pos,POS-C029163,Cc1noc(C)c1CN1c2ccccc2N(C2CC2)S1(=O)=O,test,7,1,1,96818 +pos,POS-C029165,Cc1noc(C)c1CNC(=O)Cc1cccc(Cl)c1,test,5,1,1,509674 +pos,POS-C029175,Cc1noc(C)c1S(=O)(=O)N1CC(n2nc(-c3ccc(Cl)cc3)ccc2=O)C1,test,5,1,1,205963 +pos,POS-C029179,Cc1noc(C)c1S(=O)(=O)NC(=O)C1CC(=O)N(C2CCCCC2)C1,test,5,1,1,151135 +pos,POS-C029195,Cc1noc(C2CCCN(C(=O)NCCN3CCc4ccccc4C3)C2)n1,test,8,1,1,298177 +pos,POS-C029210,Cc1noc(C2CCN(CC(=O)Nc3ccccc3C(=O)NCC(C)C)CC2)n1,test,8,1,1,325371 +pos,POS-C029212,Cc1noc(C2CCN(Cc3cn(C)nc3C3CCCC3)CC2)n1,test,6,1,1,236294 +pos,POS-C029213,Cc1noc(C2CN(C(=O)NCc3cccc4ccccc34)C2)n1,test,5,1,1,473114 +pos,POS-C029232,Cc1noc(CNC(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)n1,test,5,1,1,222407 +pos,POS-C029243,Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C,test,13,1,1,14504 +pos,POS-C029248,Cc1noc([C@H]2C[C@H](CNc3cnccn3)[C@H](O)C2)n1,test,5,1,1,47405 +pos,POS-C029254,Cc1noc2nc(C(C)C)cc(C(=O)NCCc3c[nH]c4ccccc34)c12,test,5,1,1,313716 +pos,POS-C029282,Cc1nsc(N2CCN(c3cc(Cl)ccc3C)CC2)n1,test,8,1,1,68086 +pos,POS-C029285,Cc1nsc(N2CCN(c3nc(C(C)(C)C)nc(C)c3C)CC2)n1,test,6,1,1,196162 +pos,POS-C029295,Cc1nscc1C(=O)N(CCC(=O)O)CC1CCCO1,test,5,1,1,49053 +pos,POS-C029299,Cc1oc(-c2[nH]ncc2C(=O)N2CCCC2)cc1S(=O)(=O)NCCCc1ccccc1,test,8,1,1,546041 +pos,POS-C029311,Cc1oc(-c2ccccc2)nc1CCNC(=O)c1cccc(C#N)c1,test,5,1,1,276641 +pos,POS-C029327,Cc1oc(=O)c(C)c(O)c1C,test,8,1,1,501566 +pos,POS-C029329,Cc1oc(=O)oc1COC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1(C)C,test,8,1,1,316040 +pos,POS-C029336,Cc1oc(C(C)C)cc1C(=O)NCC1CCCO1,test,8,1,1,77535 +pos,POS-C029341,Cc1oc(C2CC2)nc1C(=O)O,test,8,1,1,439025 +pos,POS-C029343,Cc1oc(C2CCN(S(=O)(=O)c3ccccc3F)CC2)nc1C(=O)N(C)C,test,5,1,1,224048 +pos,POS-C029344,Cc1oc2c(C)c3oc(=O)c(CC(=O)N4CCC(C(N)=O)CC4)c(C)c3cc2c1C,test,5,1,1,355898 +pos,POS-C029354,Cc1oc2ncn(C)c(=O)c2c1C(=O)N1C[C@@H](CN)[C@H](c2ccccc2)C1,test,8,1,1,287706 +pos,POS-C029361,Cc1occc(=O)c1O[C@@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,test,5,1,1,193953 +pos,POS-C029362,Cc1occc1-c1cc(NC(=O)N2CC3CCCCC3C2)no1,test,8,1,1,183228 +pos,POS-C029366,Cc1occc1-c1nnc(SCC(=O)N2CCOCC2)o1,test,5,1,1,43709 +pos,POS-C029369,Cc1occc1-c1nnc2sc(-c3cccc(N(C)C)c3)nn12,test,5,1,1,462021 +pos,POS-C029383,Cc1ocnc1C(=O)NCc1c(C(=O)O)oc2ccccc12,test,5,1,1,84205 +pos,POS-C029384,Cc1ocnc1C(=O)NCc1cccc(-n2ccc(C(=O)O)n2)c1,test,8,1,1,516135 +pos,POS-C029385,Cc1ocnc1C(=O)NCc1nc(C(C)(C)C)cs1,test,8,1,1,46883 +pos,POS-C029387,Cc1ocnc1CNc1ncnc2sc(-c3ccccc3)cc12,test,8,1,1,160125 +pos,POS-C029391,Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Nn1cnnc1,test,5,1,1,54638 +pos,POS-C029392,Cc1onc(-c2c(Cl)cccc2Cl)c1CNc1cccc(C(=O)c2cn(CCCC(=O)O)c3ccccc23)c1,test,5,1,1,405250 +pos,POS-C029393,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)NC1CCCC1C,test,8,1,1,170070 +pos,POS-C029404,Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1,test,5,1,1,547248 +pos,POS-C029418,Cc1onc(-c2cccnc2)c1C(=O)N1CCCN(C)CC1,test,8,1,1,519165 +pos,POS-C029422,Cc1onc(N)c1S(=O)(=O)N1CCN(CC(C)(C)O)C(C)C1,test,8,1,1,508559 +pos,POS-C029426,Cc1oncc1C(=O)NCCc1ccc(-c2cnn(C)c2)s1,test,8,1,1,94097 +pos,POS-C029432,Cc1oncc1CN1CCC(N(C)c2ncc(Cl)cn2)CC1,test,5,1,1,105301 +pos,POS-C029454,Cc1sc(-n2cnnn2)c(C(=O)NCCc2c[nH]c3ccccc23)c1C,test,5,1,1,212067 +pos,POS-C029458,Cc1sc(=O)n(CC(=O)N2CCC(N3CCCC3)C2)c1C,test,8,1,1,514955 +pos,POS-C029461,Cc1sc(C(=O)O)cc1CN1CCCC(C(C)(C)C)CC1,test,8,1,1,196820 +pos,POS-C029469,Cc1sc(CC(=O)N2CCC(O)(Cc3ccncc3)CC2)nc1C(C)C,test,5,1,1,484563 +pos,POS-C029476,Cc1sc(NC(=O)CCC2CCNC2)nc1-c1ccc2c(c1)CCC2,test,8,1,1,295285 +pos,POS-C029503,Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@H](CC(=O)OC(C)(C)C)c1nnc(C)n1-2,test,5,1,1,354396 +pos,POS-C029506,Cc1sc2ccn(C)c(=O)c2c1C(=O)NC1CCCCCC1,test,8,1,1,186641 +pos,POS-C029508,Cc1sc2nc(-c3ccc(C(C)(C)C)cc3)oc(=O)c2c1C,test,5,1,1,215408 +pos,POS-C029518,Cc1sc2nc(N3CCN(CC(=O)N4CCOCC4)CC3)n3ncnc3c2c1C,test,5,1,1,267902 +pos,POS-C029521,Cc1sc2nc(SCC(=O)NCCOCCO)nc(N)c2c1C,test,7,1,1,455276 +pos,POS-C029533,Cc1sc2ncnc(N3CCN(c4ccccc4)CC3)c2c1C,test,5,1,1,219639 +pos,POS-C029548,ClCc1nn(C2CCOCC2)c2ncccc12,test,5,1,1,26244 +pos,POS-C029560,Clc1ccc(-c2ccc(SCc3cccnc3)nn2)cc1,test,8,1,1,460779 +pos,POS-C029564,Clc1ccc(-c2nc(NCc3cccnc3)c3ccccc3n2)cc1,test,6,1,1,274438 +pos,POS-C029574,Clc1ccc(C(Cn2ccnc2)OCc2ccsc2Cl)c(Cl)c1,test,16,1,1,118407 +pos,POS-C029583,Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1,test,13,1,1,532883 +pos,POS-C029610,Clc1ccc(N2CCN(c3ccc4nncn4n3)CC2)cc1,test,8,1,1,89585 +pos,POS-C029611,Clc1ccc(N2CCN(c3ccnc(C4CC4)n3)CC2)cc1,test,5,1,1,523850 +pos,POS-C029624,Clc1ccc(OCc2ccccc2)c(CNCc2ccncc2)c1,test,8,1,1,279138 +pos,POS-C029632,Clc1ccc2c(NCCCCN3CCOCC3)ncnc2c1,test,5,1,1,144862 +pos,POS-C029635,Clc1ccc2c(c1)C(c1ccccc1Cl)=NCc1nncn1-2,test,5,1,1,460577 +pos,POS-C029637,Clc1ccc2c(c1)CCc1cccnc1C2=C1CCNCC1,test,16,1,1,248147 +pos,POS-C029641,Clc1ccc2nc(-c3cccc(Br)c3)[nH]c2c1,test,12,1,2,54094 +pos,POS-C029648,Clc1ccc2ncnc(N3C4CCC3c3cn[nH]c3C4)c2c1,test,16,1,2,120129 +pos,POS-C029660,Clc1cccc(-c2nnc(-c3ccc4c(c3)OCCO4)o2)c1,test,8,1,1,116347 +pos,POS-C029675,Clc1cccc(CSc2nnc3ccc(-c4ccco4)nn23)c1,test,5,1,1,460683 +pos,POS-C029682,Clc1cccc(Cl)c1NC1=NCCN1,test,25,1,1,445965 +pos,POS-C029690,Clc1cccc(Nc2nnc(-c3ccccc3)c3ccccc23)c1,test,5,1,1,273957 +pos,POS-C029691,Clc1cccc2c(-c3nnnn3-c3ccc4ccccc4c3)c[nH]c12,test,13,1,2,238654 +pos,POS-C029694,Clc1ccccc1-c1csc2ncnc(NC3CC3)c12,test,8,1,1,83373 +pos,POS-C029702,Clc1ccccc1C1CC(c2ccco2)n2ncnc2N1,test,8,1,1,512363 +pos,POS-C029706,Clc1ccccc1COc1ccc(CNCC2CCNCC2)cc1,test,5,1,1,294324 +pos,POS-C029716,Clc1ccccc1OC1CCN(c2cnccn2)CC1,test,8,1,1,91986 +pos,POS-C029722,Clc1cnc(NC2CN(c3ncnc4ccsc34)C2)nc1,test,8,1,1,451117 +pos,POS-C029729,Clc1cnc(OC2CCN(c3ncnc4c3CCCC4)CC2)nc1,test,8,1,1,178710 +pos,POS-C029732,Clc1cnccc1N1CC(N2CCc3sccc3C2)C1,test,8,1,1,92241 +pos,POS-C029746,Clc1nc(N2CCOCC2)c2sc(CN3CCN(CC4CC4)CC3)cc2n1,test,10,1,1,268154 +pos,POS-C029750,Cn1/c(=N/NC(=O)Nc2ccc(Cl)cc2)sc2ccccc21,test,5,1,1,85395 +pos,POS-C029755,Cn1c(-c2cccc3cccnc23)nnc1N1CCCC1,test,6,1,1,131600 +pos,POS-C029768,Cn1c(=O)[nH]c(=O)c2c1nc(N1CCc3ccccc3C1)n2Cc1ccccc1Cl,test,8,1,1,331134 +pos,POS-C029786,Cn1c(=O)c(-c2nc3ccccc3[nH]2)c(Cl)c2cc(Cl)ccc21,test,8,1,1,155935 +pos,POS-C029792,Cn1c(=O)c(Oc2ccc(F)cc2F)cc2cnc(NC(CCO)CCO)nc21,test,16,1,1,251653 +pos,POS-C029811,Cn1c(=O)c2c(SCc3cccc(C(F)(F)F)c3)ccnc2n(C)c1=O,test,5,1,1,521943 +pos,POS-C029812,Cn1c(=O)c2c(c3ccccc31)OC(C)(C)C=C2,test,8,1,1,91515 +pos,POS-C029817,Cn1c(=O)c2c(nc(NCc3ccco3)n2Cc2ccc(Cl)cc2Cl)n(C)c1=O,test,5,1,1,242605 +pos,POS-C029824,Cn1c(=O)c2c(ncn2CC(=O)Nc2nnc(CC(C)(C)C)s2)n(C)c1=O,test,8,1,1,147024 +pos,POS-C029827,Cn1c(=O)c2c(ncn2CC(O)CO)n(C)c1=O,test,10,1,1,4649 +pos,POS-C029840,Cn1c(=O)c2cc(C(=O)NCC3CCCO3)sc2n(C)c1=O,test,5,1,1,69461 +pos,POS-C029844,Cn1c(=O)c2cc(C(=O)Nc3ccc4c(c3)OCCO4)n(Cc3ccccc3)c2n(C)c1=O,test,5,1,1,364081 +pos,POS-C029854,Cn1c(=O)c2sccc2n2c(SCc3cccc(Br)c3)nnc12,test,5,1,1,82035 +pos,POS-C029856,Cn1c(=O)cc(C(=O)Nc2ccc(C(N)=O)cc2)c2ccccc21,test,5,1,1,202098 +pos,POS-C029863,Cn1c(=O)cc(N2CC[C@H](NC(=O)OCC(F)(F)F)C2)[nH]c1=O,test,8,1,1,450170 +pos,POS-C029868,Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4cnc5ccccc5c4)ccc3ncc21,test,4,1,1,405109 +pos,POS-C029871,Cn1c(=O)n(C)c2cc(S(=O)(=O)NC(Cc3c[nH]c4ccccc34)C(=O)O)ccc21,test,5,1,1,283502 +pos,POS-C029872,Cn1c(=O)n(C)c2nc(NC(=O)CCC(=O)N3CCC(C)(c4ccccc4)CC3)ccc21,test,8,1,1,369570 +pos,POS-C029874,Cn1c(=O)n(CC(=O)O)c2ccccc21,test,8,1,1,608 +pos,POS-C029879,Cn1c(=O)n(CCCO)c(=O)c2c1nc(Oc1cccc(Cl)c1)n2Cc1ccc(Cl)cc1,test,5,1,1,489293 +pos,POS-C029894,Cn1c(C(=O)N2CCN(c3ccncc3)CC2)c[nH]c1=O,test,8,1,1,69717 +pos,POS-C029895,Cn1c(C(=O)N2CCOCC2CCO)ccc1-c1ccc(F)cc1,test,8,1,1,474663 +pos,POS-C029896,Cn1c(C(=O)NC2CCCCCC2)cc2sc(Cl)cc21,test,5,1,1,514137 +pos,POS-C029910,Cn1c(C(=O)O)cc2ccccc2c1=O,test,8,1,1,21136 +pos,POS-C029925,Cn1c(C(F)F)nc2cc(C(=O)N3CCCS(=O)(=O)CC3)ccc21,test,5,1,1,513624 +pos,POS-C029933,Cn1c(C2CC(=O)N(c3ccc(F)cc3)C2)nc2ccccc21,test,8,1,1,203719 +pos,POS-C029941,Cn1c(CCC(=O)O)nc(=O)c2ccccc21,test,8,1,1,24419 +pos,POS-C029945,Cn1c(CCNC(=O)C23CC4CC(CC(C4)C2)C3)nc2ccc(F)cc21,test,7,1,1,321405 +pos,POS-C029948,Cn1c(CCNC(=O)c2ccc(F)cn2)nnc1-c1ccccc1,test,7,1,1,164324 +pos,POS-C029964,Cn1c(CNC(=O)N2CCC(F)(F)C(CO)C2)nc2cccc(Cl)c21,test,8,1,1,136633 +pos,POS-C029973,Cn1c(CSc2nc3ccccc3s2)n[nH]c1=S,test,5,1,1,10889 +pos,POS-C029983,Cn1c(N2CC3CN(Cc4ccccc4)CC3C2)cc(=O)n(C)c1=O,test,8,1,1,265305 +pos,POS-C030012,Cn1c(NC(=O)c2ccc(Br)o2)cc(=O)n(C)c1=O,test,5,1,1,10070 +pos,POS-C030036,Cn1c(SCCOc2ccc(Cl)cc2)nnc1-c1ccco1,test,8,1,1,86883 +pos,POS-C030037,Cn1c(SCCc2ccccc2)nc2ccsc2c1=O,test,8,1,1,88163 +pos,POS-C030039,Cn1c(SCc2c(F)cccc2Cl)nc2ccsc2c1=O,test,5,1,1,55197 +pos,POS-C030043,Cn1c(SCc2ccccc2Cl)nc2c(c1=O)SCC2,test,5,1,1,59012 +pos,POS-C030047,Cn1c(SCc2nc3ccccc3[nH]2)nc(=O)c2ccccc21,test,8,1,1,160188 +pos,POS-C030050,Cn1c(Sc2ncc(C#N)c(N)n2)nnc1-c1ccncc1,test,8,1,1,36289 +pos,POS-C030056,Cn1c2c(s/c1=N/C(=O)c1ccco1)CCc1ccccc1-2,test,16,1,2,465826 +pos,POS-C030059,Cn1c2ccccc2c2nnc(SCC(=O)N3CCCCC3)nc21,test,5,1,1,177668 +pos,POS-C030064,Cn1cc(-c2cc(CNC(=O)Cc3ccc(F)cc3F)ccn2)cn1,test,6,1,1,203488 +pos,POS-C030066,Cn1cc(-c2cc(CNC(=O)Cn3ncccc3=O)ccn2)cn1,test,8,1,1,516965 +pos,POS-C030068,Cn1cc(-c2cc(Oc3cc(F)c(NC(=O)C4(C(=O)Nc5ccccc5)CC4)cc3F)ccn2)cn1,test,8,1,1,383398 +pos,POS-C030069,Cn1cc(-c2cc(S(C)(=O)=O)ccc2OCC2CC2)c2ccccc2c1=O,test,5,1,1,311994 +pos,POS-C030077,Cn1cc(-c2ccc(CCNC(=O)CCC(F)(F)F)s2)cn1,test,8,1,1,509940 +pos,POS-C030080,Cn1cc(-c2ccc(CCNC(=O)Cc3ccsc3)cc2)cn1,test,8,1,1,214338 +pos,POS-C030086,Cn1cc(-c2ccc(CCNC(=O)c3cn(C)nn3)cc2)cn1,test,8,1,1,518359 +pos,POS-C030099,Cn1cc(-c2ccc3c(c2)ncn3-c2cc(NS(=O)(=O)C3CC3)cc(-c3ccc(F)cc3F)c2)cn1,test,8,1,1,383377 +pos,POS-C030105,Cn1cc(-c2ccccc2)cc1C(=O)NCCCN1CCOCC1,test,8,1,1,266919 +pos,POS-C030113,Cn1cc(-c2cccs2)nc1CCNC(=O)c1ccsc1,test,16,1,2,91026 +pos,POS-C030138,Cn1cc(-c2cncc(C(=O)O)c2)cn1,test,8,1,1,9485 +pos,POS-C030144,Cn1cc(-c2nc(C(=O)N3C[C@@H](CN)[C@H](c4ccccc4)C3)cs2)cn1,test,8,1,1,257491 +pos,POS-C030146,Cn1cc(-c2nc(C(=O)O)cs2)cn1,test,8,1,1,438177 +pos,POS-C030151,Cn1cc(-c2ncccc2C(=O)N2CCC(c3ccnn3C)CC2)cn1,test,8,1,1,260671 +pos,POS-C030160,Cn1cc(-c2nn(C)cc2C(=O)Nc2ccc(F)c(C3CC3)c2)cn1,test,8,1,1,209734 +pos,POS-C030164,Cn1cc(-c2noc(C3(Cc4ccc(F)cc4)CC3)n2)c(=O)[nH]c1=O,test,5,1,1,162039 +pos,POS-C030168,Cn1cc(/C=C/C(=O)c2cccc(F)c2)cc1/C=C/C(=O)NO,test,5,1,1,161897 +pos,POS-C030170,Cn1cc(/C=N/NC(=O)C(O)c2ccccc2)c2ccccc21,test,13,1,1,206853 +pos,POS-C030172,Cn1cc(/C=N/NC(=O)c2cccc3cc[nH]c23)c2ccccc21,test,8,1,1,241971 +pos,POS-C030173,Cn1cc(/C=N/NC(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)c2ccccc21,test,8,1,1,373827 +pos,POS-C030184,Cn1cc(C(=O)N2CC(Oc3ccnc(C(F)(F)F)c3)C2)nn1,test,8,1,1,38116 +pos,POS-C030218,Cn1cc(C(=O)NS(=O)(=O)CC2CCCCO2)ccc1=O,test,5,1,1,49084 +pos,POS-C030219,Cn1cc(C(=O)N[C@@H]2C[C@H]2c2ccc(Br)c(F)c2)c2ccccc2c1=O,test,5,1,1,275075 +pos,POS-C030223,Cn1cc(C(=O)Nc2ccc3c(c2)OCCO3)c2ccccc2c1=O,test,5,1,1,478012 +pos,POS-C030226,Cn1cc(C(=O)Nc2ccncc2)c(C2CCOCC2)n1,test,8,1,1,100085 +pos,POS-C030227,Cn1cc(C(=O)Nc2cnn(CCN3CCOCC3)c2)c(C(C)(C)C)n1,test,8,1,1,237128 +pos,POS-C030234,Cn1cc(C(=O)O)c(-c2ccncc2)n1,test,6,1,1,9359 +pos,POS-C030243,Cn1cc(C(=O)O)c(C2CCCN(S(=O)(=O)c3ccoc3)C2)n1,test,5,1,1,69530 +pos,POS-C030244,Cn1cc(C(=O)O)c(C2CCOC2)n1,test,5,1,1,441254 +pos,POS-C030248,Cn1cc(C(=O)O)c2ccccc2c1=O,test,5,1,1,21201 +pos,POS-C030263,Cn1cc(C2=CCCN(S(=O)(=O)c3ccccn3)C2)cn1,test,5,1,1,67044 +pos,POS-C030268,Cn1cc(C2CCCCN2C(=O)c2cn(-c3cccc(Cl)c3)cn2)cn1,test,8,1,1,251355 +pos,POS-C030275,Cn1cc(C2CN(C(=O)NCc3ccc(CO)c(F)c3)CCO2)cn1,test,8,1,1,525449 +pos,POS-C030280,Cn1cc(CC(=O)N2CC(Cn3cc(Cl)cn3)C2)c2ccccc21,test,16,1,1,212643 +pos,POS-C030284,Cn1cc(CC(=O)N2CCC(c3ccc4cccnc4n3)CC2)c2ccccc21,test,5,1,1,365669 +pos,POS-C030287,Cn1cc(CC(=O)NC2CCN(CC(F)(F)F)CC2)cn1,test,8,1,1,49971 +pos,POS-C030291,Cn1cc(CC(=O)O)cn1,test,8,1,1,430519 +pos,POS-C030292,Cn1cc(CC(NS(=O)(=O)c2ccc(F)cc2F)C(=O)O)cn1,test,5,1,1,451265 +pos,POS-C030293,Cn1cc(CC(O)C(=O)O)cn1,test,8,1,1,558032 +pos,POS-C030302,Cn1cc(CCNC(=O)NC2CCC(CO)CC2)c2ccc(Cl)cc21,test,5,1,1,268113 +pos,POS-C030307,Cn1cc(CN2CCC(C(=O)N3CCCC3)C2)nn1,test,8,1,1,52244 +pos,POS-C030311,Cn1cc(CN2CCN(C(=O)C3CCCO3)CC2)c(C2CCCC2)n1,test,6,1,1,481111 +pos,POS-C030318,Cn1cc(CNCC2CCN(c3ncc(C(=O)NO)cn3)CC2)c2ccccc21,test,5,1,1,322290 +pos,POS-C030320,Cn1cc(CNc2cccc(CN3CCCC3=O)c2)c(-c2cc(F)ccc2F)n1,test,8,1,1,333581 +pos,POS-C030326,Cn1cc(Cl)c(CCC(=O)O)n1,test,5,1,1,434176 +pos,POS-C030329,Cn1cc(Cl)cc1C(=O)Nc1ccc(CCO)cc1,test,5,1,1,509679 +pos,POS-C030337,Cn1cc(N2CC(C(=O)O)CC2=O)cn1,test,8,1,1,440194 +pos,POS-C030340,Cn1cc(N2CCC(N3CCC(O)C(C)(C)C3)C2=O)cn1,test,8,1,1,113753 +pos,POS-C030347,Cn1cc(NC(=O)C(c2ccccc2)c2ccccc2)cn1,test,8,1,1,206723 +pos,POS-C030350,Cn1cc(NC(=O)N2CCCC(CS(C)(=O)=O)C2)c(C2CCCCC2)n1,test,8,1,1,237874 +pos,POS-C030357,Cn1cc(NC(=O)c2ccc3ncccc3c2)c(C(F)(F)F)n1,test,8,1,1,511958 +pos,POS-C030360,Cn1cc(NC(=O)c2ccnn2C2CCCC2)c(C(F)(F)F)n1,test,5,1,1,509961 +pos,POS-C030375,Cn1cc(S(=O)(=O)N2CCCCC2)cc1C(=O)Nc1ccc2c(c1)OCO2,test,8,1,1,221754 +pos,POS-C030380,Cn1cc(S(=O)(=O)N2CCCN(C(=O)c3ccco3)CC2)cn1,test,8,1,1,454790 +pos,POS-C030386,Cn1cc(S(=O)(=O)NCC2(N3CCOCC3)CCC2)cn1,test,16,1,1,53122 +pos,POS-C030387,Cn1cc(S(=O)(=O)NCc2cccnc2-c2ccco2)cn1,test,8,1,1,62111 +pos,POS-C030391,Cn1cc(S(=O)(=O)[C@@](C)(F)C2CCN(C(=O)Nc3ccon3)CC2)c(C(F)F)n1,test,5,1,1,141821 +pos,POS-C030399,Cn1cc([C@@H]2OCCC[C@H]2C(=O)O)nn1,test,8,1,1,441786 +pos,POS-C030401,Cn1cc([C@H]2OCCC[C@@H]2NC(=O)Nc2ccc(N3CCOCC3)nc2)cn1,test,8,1,1,480877 +pos,POS-C030409,Cn1ccc(-c2[nH]ncc2C(=O)NC2CC23CCCCC3)n1,test,8,1,1,146325 +pos,POS-C030415,Cn1ccc(-c2nc3ccccc3n2CC(=O)O)n1,test,7,1,1,38833 +pos,POS-C030426,Cn1ccc(C(=O)N2CCCCC2C(=O)O)cc1=O,test,8,1,1,45665 +pos,POS-C030428,Cn1ccc(C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)n1,test,7,1,1,202321 +pos,POS-C030432,Cn1ccc(C(=O)O)c1-c1ccccc1,test,8,1,1,23024 +pos,POS-C030440,Cn1ccc(CN2CCC(n3nc(-c4ccccc4)ccc3=O)CC2)cc1=O,test,8,1,1,338050 +pos,POS-C030444,Cn1ccc(CNC(=O)c2cc(C(F)(F)F)n(C)n2)n1,test,8,1,1,12734 +pos,POS-C030453,Cn1ccc(NS(=O)(=O)c2ccc(OCC(=O)O)c(F)c2)n1,test,5,1,1,23730 +pos,POS-C030457,Cn1ccc(S(=O)(=O)N2CCC(C(=O)O)CC2)c1,test,8,1,1,17498 +pos,POS-C030458,Cn1ccc(S(=O)(=O)Nc2cccc(C(=O)O)c2)n1,test,5,1,1,11848 +pos,POS-C030462,Cn1ccc2c(N3CC(Cn4cc(Cl)cn4)C3)ncnc21,test,8,1,1,509692 +pos,POS-C030465,Cn1ccc2c(N3CCN(S(=O)(=O)C4CC4)CC3)ncnc21,test,8,1,1,74136 +pos,POS-C030473,Cn1ccc2cc(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)ccc21,test,5,1,1,246268 +pos,POS-C030480,Cn1cccc(C(=O)N2CC(n3c(C4CC4)nc4ccccc43)C2)c1=O,test,5,1,1,283238 +pos,POS-C030484,Cn1cccc(C(=O)N2CCN(C3CC3)c3ccc(Cl)cc32)c1=O,test,5,1,1,208767 +pos,POS-C030488,Cn1cccc(C(=O)NCC2(N3CCOCC3)CCC2)c1=O,test,8,1,1,150804 +pos,POS-C030489,Cn1cccc(C(=O)NCC2(O)CCCc3sccc32)c1=O,test,5,1,1,134999 +pos,POS-C030490,Cn1cccc(C(=O)NCC2(O)CSCCSC2)c1=O,test,5,1,1,452300 +pos,POS-C030499,Cn1cccc1-c1noc(CNC(=O)c2cc3ccccc3o2)n1,test,5,1,1,522068 +pos,POS-C030514,Cn1cccc1CN(Cc1cccs1)C(=O)c1cccc(C#N)c1,test,5,1,1,243851 +pos,POS-C030524,Cn1ccnc1-c1cccc(NC(=O)N2CCCC(CO)C2)c1,test,8,1,1,187725 +pos,POS-C030531,Cn1ccnc1C(NC(=O)c1cnc2sc(Cc3ccccc3)cn2c1=O)c1ccccc1,test,5,1,1,374184 +pos,POS-C030536,Cn1ccnc1C1(CNC(=O)c2ccc(OC3CC3(F)F)cc2)NC(=O)NC1=O,test,8,1,1,206043 +pos,POS-C030539,Cn1ccnc1C1CCN(Cc2nnn(-c3ccccc3)c2C2CC2)C1,test,8,1,1,293458 +pos,POS-C030547,Cn1ccnc1N1CCN(CC(=O)NC2CCCCC2)CC1,test,8,1,1,154698 +pos,POS-C030549,Cn1ccnc1Oc1cccc(C(=O)O)c1,test,8,1,1,10727 +pos,POS-C030560,Cn1ccnc1SCC(=O)Nc1ccccc1C(F)(F)F,test,8,1,1,38077 +pos,POS-C030565,Cn1ccnc1[C@@H]1OCCC[C@H]1C(=O)O,test,8,1,1,4484 +pos,POS-C030566,Cn1ccnc1[C@@H]1OCC[C@H]1C(=O)N1CCCN(c2ccccc2)CC1,test,7,1,1,296772 +pos,POS-C030574,Cn1cnc(C(=O)N2CCCC2c2ccc(F)cc2)c1,test,8,1,1,92815 +pos,POS-C030581,Cn1cnc(CCNC(=O)C(c2ccccc2)n2cccc2)n1,test,8,1,1,177084 +pos,POS-C030592,Cn1cnc(S(=O)(=O)N(Cc2ccoc2)Cc2cccs2)c1,test,5,1,1,64199 +pos,POS-C030602,Cn1cnc(S(=O)(=O)NC2CCN(c3cccc(OC(F)(F)F)c3)C2=O)c1,test,8,1,1,90015 +pos,POS-C030605,Cn1cnc(S(=O)(=O)NCC2Cc3ccccc3CO2)c1,test,8,1,1,69284 +pos,POS-C030645,Cn1cnc2cc(C(=O)N3CCc4ccccc4C3)ccc21,test,5,1,1,206739 +pos,POS-C030661,Cn1cnc2ncnc(N3CCN(c4ccnc5ccccc45)CC3)c21,test,8,1,1,250487 +pos,POS-C030663,Cn1cncc1C(=O)O,test,8,1,1,557218 +pos,POS-C030664,Cn1cncc1C(O)C(=O)O,test,8,1,1,430773 +pos,POS-C030671,Cn1cncc1CCN,test,5,1,1,557424 +pos,POS-C030678,Cn1cncc1C[C@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(N)=O,test,5,1,1,193682 +pos,POS-C030681,Cn1cncc1[C@@H]1[C@@H](C(=O)O)CCC(=O)N1C1CC1,test,8,1,1,47036 +pos,POS-C030682,Cn1cncc1[C@@](N)(c1ccc(Cl)cc1)c1ccc2c(c1)c(-c1cccc(Cl)c1)cc(=O)n2C,test,5,1,1,390796 +pos,POS-C030688,Cn1cnn(CCC(=O)N2CCCCC2C(N)=O)c1=O,test,5,1,1,32251 +pos,POS-C030692,Cn1cnnc1-c1cccc(NC(=O)CC(C)(C)CC(=O)O)c1,test,8,1,1,143741 +pos,POS-C030722,Cn1nc(-c2ccccc2)cc1C(=O)N1CCC(c2ccnn2C)CC1,test,8,1,1,290182 +pos,POS-C030743,Cn1nc(-c2cccs2)cc1CNC(=O)CCc1ccccc1,test,8,1,1,214236 +pos,POS-C030748,Cn1nc(-c2ccncc2)cc1C(=O)O,test,6,1,1,9463 +pos,POS-C030764,Cn1nc(C(=O)N2CCCC(Oc3cccnn3)C2)ccc1=O,test,5,1,1,97440 +pos,POS-C030768,Cn1nc(C(=O)N2CCN(c3ccccc3Cl)CC2)ccc1=O,test,8,1,1,129876 +pos,POS-C030780,Cn1nc(C(=O)O)cc1-c1ccccc1,test,6,1,1,503958 +pos,POS-C030793,Cn1nc(C(F)(F)F)cc1CNC(=O)N1C[C@H]2CC[C@@]2(N)C1,test,5,1,1,48637 +pos,POS-C030800,Cn1nc(C2CC2)cc1S(=O)(=O)Nc1cccc2[nH]ncc12,test,5,1,1,64468 +pos,POS-C030814,Cn1nc(CC(=O)Nc2ccc(Oc3ccncc3)c(Cl)c2)c2ccccc2c1=O,test,8,1,1,328515 +pos,POS-C030827,Cn1nc(CNC(=O)COc2ccccc2F)cc1-c1ccco1,test,8,1,1,164193 +pos,POS-C030829,Cn1nc(CNC(=O)Cc2cccs2)cc1-c1ccco1,test,8,1,1,90601 +pos,POS-C030833,Cn1nc(CNC(=O)Nc2ccccc2Cl)c2ccccc2c1=O,test,5,1,1,161470 +pos,POS-C030844,Cn1nc(CNS(=O)(=O)Cc2cccc(F)c2)cc1-c1ccco1,test,16,1,2,126589 +pos,POS-C030847,Cn1nc(N2CCC(OC(=O)N3CCN(C4CCC4)CC3)CC2)ccc1=O,test,8,1,1,272129 +pos,POS-C030859,Cn1nc2c(c1CN1CCN(c3ccccc3Cl)CC1)CCC2,test,5,1,1,226805 +pos,POS-C030877,Cn1ncc(-c2nn(C)c3ncnc(N4CCC4)c23)c1-c1ccc(C(F)(F)F)cc1,test,5,1,1,277562 +pos,POS-C030892,Cn1ncc(C2CC2)c1C(=O)O,test,8,1,1,434985 +pos,POS-C030915,Cn1ncc(NC(=O)Nc2ccc(F)cc2F)c1-c1ccccc1,test,8,1,1,159139 +pos,POS-C030917,Cn1ncc(NC2CCC(O)CC2)c(Br)c1=O,test,8,1,1,17040 +pos,POS-C030920,Cn1ncc2c(=O)[nH]c(Nc3cccc(Oc4ccccc4)c3)nc21,test,8,1,1,202357 +pos,POS-C030924,Cn1ncc2c(C(=O)O)cc(C3CC3)nc21,test,8,1,1,11750 +pos,POS-C030929,Cn1ncc2c(N3CCC(C(=O)N4CCCC4)CC3)ccnc21,test,7,1,1,190867 +pos,POS-C030932,Cn1ncc2c(N3CCCC(C(=O)N4CCSCC4)C3)ncnc21,test,8,1,1,149849 +pos,POS-C030933,Cn1ncc2c(N3CCCC4(C=Cc5ccccc5O4)C3)ncnc21,test,8,1,1,250045 +pos,POS-C030935,Cn1ncc2c(N3CCCCC3)nc(N3CCN(c4ccccc4)CC3)nc21,test,5,1,1,323514 +pos,POS-C030936,Cn1ncc2c(N3CCN(C(=O)c4ccc5nc[nH]c5c4)CC3)ncnc21,test,8,1,1,212088 +pos,POS-C030937,Cn1ncc2c(N3CCN(Cc4ccccc4)C(=O)C3)ncnc21,test,8,1,1,173278 +pos,POS-C030951,Cn1ncc2c(Nc3ccccc3)nc(NCCO)nc21,test,5,1,1,454388 +pos,POS-C030952,Cn1ncc2c(O)cc(C(=O)O)cc21,test,5,1,1,445753 +pos,POS-C030961,Cn1ncc2c3[nH]n(-c4ccc(F)cc4)c(=O)c3c(-c3cccc(C(F)(F)F)c3)nc21,test,5,1,1,302551 +pos,POS-C030971,Cn1nccc1-c1ccc(CCNC(=O)NC2CCCC2)cc1,test,8,1,1,476183 +pos,POS-C030973,Cn1nccc1-c1ccc(CCNC(=O)c2cc(C3CC3)on2)cc1,test,8,1,1,253951 +pos,POS-C030982,Cn1nccc1-c1ccc(CNC(=O)NC2CCOCC2)cn1,test,5,1,1,146626 +pos,POS-C030993,Cn1nccc1-c1ccnc2nc(-c3c[nH]c4ccccc34)nn12,test,5,1,1,158260 +pos,POS-C030999,Cn1nccc1/C=N/NC(=O)c1ccccc1I,test,5,1,1,22606 +pos,POS-C031012,Cn1nccc1C(=O)O,test,5,1,1,557236 +pos,POS-C031018,Cn1nccc1C1C(C(=O)O)CCC(=O)N1C1CC1,test,8,1,1,47049 +pos,POS-C031026,Cn1nccc1CCC(=O)O,test,8,1,1,557799 +pos,POS-C031028,Cn1nccc1CN1CCN(C(=O)Cc2ccccc2)CC1,test,8,1,1,187493 +pos,POS-C031041,Cn1ncnc1C(=O)N[C@@H]1CC(Cn2ccnc2-c2ccccc2)C[C@H]1O,test,8,1,1,534973 +pos,POS-C031046,Cn1ncnc1CN1CCC(COc2ccncc2Cl)CC1,test,8,1,1,105306 +pos,POS-C031051,Cn1ncnc1[C@H]1c2n[nH]c(=O)c3cc(F)cc(c23)N[C@@H]1c1ccc(F)cc1,test,31,1,1,239294 +pos,POS-C031054,Cn1nnc(-c2ccc(-c3ccc(N4C[C@H](COP(=O)(O)O)OC4=O)cc3F)cn2)n1,test,13,1,1,164410 +pos,POS-C031057,Cn1nnc(CN2CCC(c3c[nH]c4ccc(C(=O)O)cc34)CC2)n1,test,8,1,1,181618 +pos,POS-C031072,Cn1nnc2c1CC(C(=O)N1CCCC1CF)CC2,test,8,1,1,50052 +pos,POS-C031077,Cn1nnc2cc(C(=O)NC3CCOC(C)(C)C3)ccc21,test,5,1,1,459649 +pos,POS-C031081,Cn1nnc2ccc(-c3noc(CNC(=O)c4cccs4)n3)cc21,test,5,1,1,84452 +pos,POS-C031086,Cn1nncc1C(=O)N1CCN(c2ccc(C(N)=O)cc2)CC1,test,5,1,1,513974 +pos,POS-C031087,Cn1nncc1C(=O)NC(c1ccc(Cl)cc1)C1CCC1,test,5,1,1,95269 +pos,POS-C031088,Cn1nncc1C(=O)NC1CCc2nnc(-c3ccc(F)cc3)n2C1,test,8,1,1,126806 +pos,POS-C031101,Cn1nnnc1-c1cccc(S(=O)(=O)N2CCC(CO)C2)c1,test,5,1,1,508173 +pos,POS-C031125,FC(F)(F)C1(C(F)(F)F)N=C(c2cccnc2)OC(N2CCCCC2)=N1,test,8,1,1,87624 +pos,POS-C031129,FC(F)(F)CN1CCC(COc2ccncc2Cl)CC1,test,5,1,1,44867 +pos,POS-C031138,FC(F)(F)Oc1ccc(-c2ccnc(Nc3ccc4[nH]ncc4c3)n2)cc1,test,5,1,1,198357 +pos,POS-C031140,FC(F)(F)Oc1ccc(N2CCNCC2)cc1,test,5,1,1,447922 +pos,POS-C031141,FC(F)(F)Oc1ccc(Nc2ccc3cccc(Cl)c3n2)cc1,test,5,1,1,115781 +pos,POS-C031147,FC(F)(F)c1c(N2CCC(c3ccccc3)CC2)ccn2c(CC3CC3)nnc12,test,6,1,1,335614 +pos,POS-C031156,FC(F)(F)c1cc(N2CCN(c3ncccn3)CC2)ccn1,test,8,1,1,61102 +pos,POS-C031160,FC(F)(F)c1cc(OC2CN(CCn3nccn3)C2)ccn1,test,8,1,1,41608 +pos,POS-C031170,FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1,test,28,1,2,481270 +pos,POS-C031180,FC(F)(F)c1cccc(-c2ccc(CNCC3CCCO3)o2)c1,test,5,1,1,467836 +pos,POS-C031181,FC(F)(F)c1cccc(-c2nnc3sc(C4CC4)nn23)c1,test,8,1,1,54868 +pos,POS-C031197,FC(F)(F)c1ccccc1-c1nc(NCc2cccs2)c2ccccc2n1,test,8,1,1,274030 +pos,POS-C031199,FC(F)(F)c1ccccc1CN1CCN(c2cnsn2)CC1,test,16,1,2,63649 +pos,POS-C031204,FC(F)(F)c1cccnc1N1CC(N2CC3CCCC3C2)C1,test,8,1,1,141598 +pos,POS-C031208,FC(F)(F)c1ccnc(N2CC(Nc3ncc(Cl)cn3)C2)c1,test,8,1,1,36461 +pos,POS-C031215,FC(F)(F)c1ccnc(NCc2cn(-c3cccs3)nn2)n1,test,8,1,1,35178 +pos,POS-C031220,FC(F)(F)c1nc(N2CCCCC2)c2[nH]cnc2n1,test,6,1,1,12728 +pos,POS-C031223,FC(F)(F)c1nc(N2CCOCC2)ncc1-c1nnnn1-c1ccccc1,test,8,1,1,120627 +pos,POS-C031225,FC(F)(F)c1nc(NC2CCN(CC3CCCO3)CC2)c2ccccc2n1,test,8,1,1,261444 +pos,POS-C031229,FC(F)(F)c1nc2ccccc2n1C1CCNCC1,test,8,1,1,41500 +pos,POS-C031240,FC(F)(c1ccc2ncccc2c1)c1nnc2ccc(-c3ccncc3)nn12,test,16,1,1,536972 +pos,POS-C031242,FC(F)COc1ncccc1-c1noc(CCc2nccs2)n1,test,8,1,1,453462 +pos,POS-C031243,FC(F)Oc1cc2c(cc1CNC1CCC(N3CCCCC3)CC1)OCO2,test,8,1,1,298582 +pos,POS-C031251,FC(F)c1nc2ccccc2n1-c1nc(N2CCOCC2)nc(N2CCOCC2)n1,test,5,1,1,255086 +pos,POS-C031277,Fc1ccc(-c2ccc(CNCc3ccncc3)o2)cc1Cl,test,5,1,1,521868 +pos,POS-C031280,Fc1ccc(-c2cn3nc(-c4cccs4)sc3n2)cc1,test,8,1,1,80268 +pos,POS-C031284,Fc1ccc(-c2csc(N3CCC(c4ccccc4)C3)n2)cc1,test,6,1,1,243559 +pos,POS-C031286,Fc1ccc(-c2nc(-c3c(F)cccc3F)[nH]c2-c2ccncc2)cc1,test,7,1,1,481183 +pos,POS-C031293,Fc1ccc(-c2noc(-c3ccc(NCCN4CCOCC4)nc3)n2)cc1,test,8,1,1,533990 +pos,POS-C031312,Fc1ccc(CNc2ncnc3sc4c(c23)CCCC4)cc1,test,7,1,1,164304 +pos,POS-C031313,Fc1ccc(COc2ccc3ccccc3c2CNCCCN2CCOCC2)cc1,test,8,1,1,379407 +pos,POS-C031320,Fc1ccc(Cc2nnc3sc(-c4ccco4)nn23)cc1,test,8,1,1,80736 +pos,POS-C031323,Fc1ccc(Cl)cc1-c1nc(Nc2ccncc2)c2nccnc2n1,test,5,1,1,155618 +pos,POS-C031329,Fc1ccc(N2CCN(c3nc(-c4ccc(Cl)cc4)cs3)CC2)cc1,test,1,1,1,242653 +pos,POS-C031335,Fc1ccc(Nc2nc(-c3cccc(Cl)c3)cs2)nc1,test,8,1,1,80571 +pos,POS-C031342,Fc1ccc(Nc2nc3ccccc3nc2Nc2ccc(F)cc2)cc1,test,4,1,1,537045 +pos,POS-C031350,Fc1ccc(OCCCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1,test,8,1,1,487639 +pos,POS-C031352,Fc1ccc(OCCNc2nccc(C(F)(F)F)n2)cc1,test,5,1,1,36948 +pos,POS-C031375,Fc1cccc(Cl)c1CNCCc1c[nH]c2ccccc12,test,8,1,1,163240 +pos,POS-C031379,Fc1cccc(F)c1CN1CCCC(COc2ccncc2)C1,test,8,1,1,216363 +pos,POS-C031383,Fc1cccc2c1CCC2n1cc(CNC2CCCCC2)nn1,test,8,1,1,227122 +pos,POS-C031386,Fc1ccccc1-c1c(-c2nnnn2-c2ccccc2)cnn1-c1cccc(Cl)c1,test,8,1,1,488920 +pos,POS-C031395,Fc1ccccc1C1CCN(c2ncnc3[nH]ccc23)C1,test,6,1,1,123605 +pos,POS-C031400,Fc1ccccc1COc1cccc(CNCC2CCCO2)c1,test,8,1,1,258617 +pos,POS-C031404,Fc1ccccc1COc1ccccc1CNc1nccs1,test,5,1,1,522243 +pos,POS-C031411,Fc1ccccc1OCCSc1nc2ccccc2s1,test,8,1,1,83878 +pos,POS-C031414,Fc1cnc(N2CC(n3c(C4CC4)nc4ccccc43)C2)nc1,test,8,1,1,164316 +pos,POS-C031421,Fc1cnc(N2CCN(c3ncnc4sccc34)CC2)nc1,test,5,1,1,59478 +pos,POS-C031438,Ic1ccc2scc(CN3CCCCC3)c2c1,test,8,1,1,66313 +pos,POS-C031447,N#C/C(=C\c1ccc(O)c(O)c1)C(=O)N1CCc2ccccc21,test,5,1,1,200298 +pos,POS-C031461,N#CC1CCN(C(=O)c2cccnc2OC2CCOC2)CC1,test,5,1,1,138625 +pos,POS-C031463,N#CC1OC2(CCN(Cc3ccccc3)CC2)c2ccccc21,test,5,1,1,282157 +pos,POS-C031473,N#CCCn1cc(C(=O)Nc2ccc(F)c(C(N)=O)c2)c(-c2cccc3ccccc23)n1,test,5,1,1,361832 +pos,POS-C031474,N#CCN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccc2nncn2c1,test,8,1,1,515714 +pos,POS-C031481,N#CCSc1nccc2c(OCc3ccc(F)cc3)cccc12,test,8,1,1,527162 +pos,POS-C031484,N#CC[C@@H]1CNCCN1C(=O)OCc1ccccc1,test,5,1,1,68763 +pos,POS-C031493,N#CSc1cc(SC#N)c(N)nc1N,test,5,1,1,501378 +pos,POS-C031497,N#C[C@H]1[C@H](O)[C@@H](CO)O[C@H]1n1ccc(N)nc1=O,test,5,1,1,446907 +pos,POS-C031499,N#Cc1c(-c2ccc3c(c2)OCO3)c2c([nH]c1=O)-c1ccccc1OC2,test,5,1,1,273560 +pos,POS-C031509,N#Cc1c(/N=C/c2cccn2-c2ccc(S(N)(=O)=O)cc2)sc2c1CCCC2,test,5,1,1,278326 +pos,POS-C031511,N#Cc1c(F)cccc1-n1ccc(NC(=O)N2CCC(CCO)CC2)n1,test,5,1,1,216833 +pos,POS-C031520,N#Cc1c(N2CCN(c3ncccn3)CC2)cc(-c2cc3ccccc3o2)c2c1CCCC2,test,8,1,1,391454 +pos,POS-C031521,N#Cc1c(N2CCOCC2)n[nH]c1NC(=O)c1ccc(S(=O)(=O)CC2CC2)cc1,test,5,1,1,257473 +pos,POS-C031522,N#Cc1c(N2C[C@@H]3NCCO[C@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12,test,10,1,1,279855 +pos,POS-C031542,N#Cc1cc(C(=O)Nc2cccc(CN3CCCC3=O)c2)cnc1C(F)(F)F,test,16,1,1,239999 +pos,POS-C031543,N#Cc1cc(CN2CCC(Nc3ncnc4sc(Cl)cc34)CC2)ccc1F,test,8,1,1,242672 +pos,POS-C031561,N#Cc1cc2cc(CN3CCC(Nc4ncnc5sc(CC(F)(F)F)cc45)CC3)c(O)cc2n1Cc1cn[nH]c1,test,5,1,1,391376 +pos,POS-C031562,N#Cc1cc2cc(CN3CCC(Nc4ncnc5sc(CC(F)(F)F)cc45)CC3)ccc2[nH]1,test,8,1,1,349783 +pos,POS-C031576,N#Cc1ccc(C(=O)Nc2ccccc2N2CCCCC2)c(F)c1,test,8,1,1,245564 +pos,POS-C031577,N#Cc1ccc(C(=O)Nc2cnc(-c3cccc(Cl)c3)nc2)cc1,test,5,1,1,527041 +pos,POS-C031580,N#Cc1ccc(C2N(c3ccccc3)CCN2c2ccccc2)cc1,test,5,1,1,330371 +pos,POS-C031591,N#Cc1ccc(CN2CCOC(C(=O)NC3CC3)C2)c(F)c1,test,8,1,1,134196 +pos,POS-C031592,N#Cc1ccc(CNC(=O)CCCCCN2CCN(c3ccccc3-c3ccccc3)CC2)cc1,test,7,1,1,406252 +pos,POS-C031614,N#Cc1ccc(N2CCN(c3ccc(C4CC4)nn3)CC2)nc1,test,5,1,1,173075 +pos,POS-C031615,N#Cc1ccc(N2CCN(c3nc4ccccc4o3)CC2)nc1,test,5,1,1,162706 +pos,POS-C031626,N#Cc1ccc2[nH]cc(CCCCN3C(=O)c4ccccc4C3=O)c2c1,test,5,1,1,485739 +pos,POS-C031630,N#Cc1ccc2c(c1)CN(S(=O)(=O)c1cccs1)[C@H](Cc1ccccc1)CN2Cc1cnc[nH]1,test,5,1,1,375203 +pos,POS-C031640,N#Cc1cccc(C(=O)N2CC(n3cc(-c4ccccc4)nn3)C2)c1,test,5,1,1,240562 +pos,POS-C031642,N#Cc1cccc(C(=O)N2CCC(Oc3ncc(Cl)cn3)CC2)c1,test,8,1,1,161462 +pos,POS-C031652,N#Cc1cccc(CN2CCCN(S(=O)(=O)C3CC3)CC2)c1,test,8,1,1,520159 +pos,POS-C031654,N#Cc1cccc(Cn2cc(S(=O)(=O)N3CCCC3)ccc2=O)c1,test,5,1,1,167944 +pos,POS-C031655,N#Cc1cccc(N2CCC(Oc3ccncc3Br)C2)n1,test,8,1,1,84976 +pos,POS-C031667,N#Cc1ccccc1CN1N=C(c2ccccc2)c2ccccc2S1(=O)=O,test,5,1,1,302948 +pos,POS-C031670,N#Cc1ccccc1Cn1c(-c2nonc2N)nc2ccccc21,test,8,1,1,521652 +pos,POS-C031677,N#Cc1cccnc1N1CCC(CNC(=O)c2cccs2)CC1,test,8,1,1,172896 +pos,POS-C031680,N#Cc1cccnc1N1CCN(C(=O)c2cccc(Cc3n[nH]c(=O)c4ccccc34)c2)CC1,test,5,1,1,383722 +pos,POS-C031682,N#Cc1cccnc1N1CCOC(C(=O)N2CCSCC2)C1,test,8,1,1,100435 +pos,POS-C031688,N#Cc1ccnc(N2CCC(c3ccc4cccnc4n3)CC2)n1,test,8,1,1,528132 +pos,POS-C031690,N#Cc1ccnc(N2CCCC(C(=O)N3CCSCC3)C2)c1,test,8,1,1,519852 +pos,POS-C031693,N#Cc1ccnc(N2CCOC(C(=O)N3CCOCC3)C2)c1,test,8,1,1,100804 +pos,POS-C031695,N#Cc1ccnc(OC2CCCN(C(=O)Nc3ccc(C(F)(F)F)cc3)C2)c1,test,5,1,1,243179 +pos,POS-C031701,N#Cc1ccnc(OCC2CCN(CCn3cccn3)CC2)c1,test,8,1,1,184386 +pos,POS-C031705,N#Cc1ccncc1N1CCOC(C(=O)N2CCOCC2)C1,test,5,1,1,100722 +pos,POS-C031713,N#Cc1cnc(N2CCC(COc3ccc(F)cn3)C2)c(Cl)c1,test,5,1,1,119911 +pos,POS-C031715,N#Cc1cnc(N2CCCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)c(Cl)c1,test,5,1,1,521863 +pos,POS-C031722,N#Cc1cnc2c(Cl)cc(NCc3cn(CCN4CCCCCC4)nn3)cc2c1Nc1ccc(F)c(Cl)c1,test,5,1,1,391878 +pos,POS-C031740,N#Cc1nc(Cc2cccc3ccccc23)oc1N1CCN(Cc2ccc3c(c2)OCO3)CC1,test,8,1,1,391192 +pos,POS-C031744,N#Cc1ncc2cc(CO)n(CCC3CCCCC3)c2n1,test,8,1,1,143328 +pos,POS-C031749,N#Cc1nccnc1N1CCC(COc2ccc(C3CC3)nn2)C1,test,8,1,1,173235 +pos,POS-C031751,N#Cc1nccnc1N1CCC(Oc2ccncc2Br)C1,test,5,1,1,57017 +pos,POS-C031754,N#Cc1nccnc1N1CCN(c2nccc(N3CCCC3)n2)CC1,test,6,1,1,181765 +pos,POS-C031769,N=C(N)c1ccc(-c2ccc(-c3ccc(C(=N)N)cc3)o2)cc1,test,5,1,1,527997 +pos,POS-C031771,N=C(N)c1ccc2cc(OC(=O)c3ccc(N=C(N)N)cc3)ccc2c1,test,10,1,1,244021 +pos,POS-C031790,NC(=Nc1ccc(OC(F)(F)F)cc1)/N=C(\N)N1CCCC1,test,8,1,1,45159 +pos,POS-C031795,NC(=O)C(c1ccccc1)(c1ccc(F)cc1)c1ccc(F)cc1,test,5,1,1,274475 +pos,POS-C031800,NC(=O)C1(CNc2cnc3cc(Cl)c(Cl)cc3n2)CCOCC1,test,5,1,1,91932 +pos,POS-C031807,NC(=O)C1(NC(=O)CN2C(=O)C(F)(F)Oc3ccccc32)CCCC1,test,5,1,1,130098 +pos,POS-C031812,NC(=O)C1(NC(=O)c2cnc3ccc(F)cc3c2)CCCCC1,test,5,1,1,170962 +pos,POS-C031814,NC(=O)C1(O)CCCN(CC(=O)Nc2ccccc2Cl)C1,test,8,1,1,70876 +pos,POS-C031816,NC(=O)C1(O)CCN(C(=O)C2(Cc3ccccc3)CC2)CC1,test,5,1,1,186713 +pos,POS-C031818,NC(=O)C1(O)CCN(C(=O)CCc2nc3ccccc3s2)CC1,test,5,1,1,138809 +pos,POS-C031822,NC(=O)C1(O)CCN(C(=O)c2cccc3cc[nH]c23)CC1,test,5,1,1,96560 +pos,POS-C031823,NC(=O)C1(O)CCN(C(=O)c2ccnc(OC3CCCCC3)c2)CC1,test,8,1,1,476773 +pos,POS-C031826,NC(=O)C1(O)CCN(c2nn3cc(C4CCCC4)nc3s2)CC1,test,6,1,1,460051 +pos,POS-C031830,NC(=O)C1CCCC(NC(=O)c2ccc(OCC(=O)O)cc2)C1,test,5,1,1,143039 +pos,POS-C031840,NC(=O)C1CCCN(c2ccc(C(=O)NCCn3cncn3)cc2)C1,test,5,1,1,189043 +pos,POS-C031845,NC(=O)C1CCCN1C1CCN(C(=O)c2cc3ccsc3[nH]2)CC1,test,8,1,1,188187 +pos,POS-C031847,NC(=O)C1CCCN1c1ncc2cc(Br)ccc2n1,test,8,1,1,39225 +pos,POS-C031848,NC(=O)C1CCCN1c1ncnc2ccc(Br)cc12,test,5,1,1,39238 +pos,POS-C031849,NC(=O)C1CCN(C(=O)CCC(=O)N2CCN(C(=O)c3c[nH]c4ccccc34)CC2)CC1,test,8,1,1,359002 +pos,POS-C031857,NC(=O)C1CCN(C(=O)c2ccc(Br)o2)CC1,test,5,1,1,504327 +pos,POS-C031860,NC(=O)C1CCN(C(=O)c2snc(-c3ccccn3)c2N)CC1,test,5,1,1,458463 +pos,POS-C031868,NC(=O)C1CCN(S(=O)(=O)c2cnn(-c3ccccc3)c2)c2ccccc21,test,5,1,1,478583 +pos,POS-C031879,NC(=O)C1CN(C(=O)c2ccc(C(=O)NC3CC3)cc2)CCO1,test,5,1,1,139111 +pos,POS-C031880,NC(=O)C1CN(c2ccc(-c3c(F)cccc3F)nn2)CCO1,test,8,1,1,87301 +pos,POS-C031885,NC(=O)CCC(N)C(=O)O,test,5,1,1,426804 +pos,POS-C031900,NC(=O)CN1C2CCC1CC(n1cc(Br)cn1)C2,test,5,1,1,30029 +pos,POS-C031902,NC(=O)CN1CC2CN(c3ccc(-c4ccccc4)nn3)CC2C1,test,8,1,1,222098 +pos,POS-C031906,NC(=O)CN1CCCC1=O,test,5,1,1,428506 +pos,POS-C031913,NC(=O)COc1ccc(NC(=O)N2CCCC2c2ccccc2)cc1,test,5,1,1,256356 +pos,POS-C031923,NC(=O)C[C@H](NC(=O)c1cn[nH]c1-c1ccccc1Cl)c1ccccc1,test,5,1,1,532929 +pos,POS-C031933,NC(=O)N1CCCC(C(=O)N2CCCC(c3ccccc3)CC2)C1,test,8,1,1,270056 +pos,POS-C031934,NC(=O)N1CCCC(CNC(=O)[C@@H]2C[C@@H](O)CN2S(=O)(=O)c2ccc(F)cc2)C1,test,8,1,1,232870 +pos,POS-C031939,NC(=O)N1C[C@@H]2Oc3c(F)ccc(F)c3O[C@@H]2C1,test,5,1,1,10370 +pos,POS-C031941,NC(=O)N1c2ccccc2CC(=O)c2ccccc21,test,13,1,1,83951 +pos,POS-C031947,NC(=O)NC(Cc1ccccc1)C(=O)NCC1CN2CCCC2CO1,test,5,1,1,235300 +pos,POS-C031978,NC(=O)OC[C@H](N)Cc1ccccc1,test,10,1,1,503053 +pos,POS-C031981,NC(=O)[C@@H]1CCCC[C@@H]1C(=O)Nc1ccc(Cl)c(Cl)c1,test,5,1,1,65152 +pos,POS-C031984,NC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OCc1ccccc1,test,8,1,1,69014 +pos,POS-C031992,NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1,test,5,1,1,413902 +pos,POS-C031993,NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1,test,8,1,1,498592 +pos,POS-C031996,NC(=O)[C@H]1CCN(c2ncnc(N)c2F)C[C@@H]1N1CCC[C@@H](Nc2cc(Cl)cc(C(F)(F)F)c2)C1=O,test,8,1,1,337046 +pos,POS-C032009,NC(=O)c1c(OCc2c(F)cc(Br)cc2F)nsc1NC(=O)NCCCCN1CCCC1,test,8,1,1,291520 +pos,POS-C032010,NC(=O)c1c[nH]c(Cc2ccccc2)cc1=O,test,5,1,1,38587 +pos,POS-C032012,NC(=O)c1cc(-c2ccc(S(=O)(=O)C3CCC(Nc4ccc(C(F)(F)F)cn4)CC3)cc2)ccn1,test,8,1,1,364443 +pos,POS-C032018,NC(=O)c1cc(N2CCN(CC3CCCCC3)CC2)ncn1,test,8,1,1,153715 +pos,POS-C032040,NC(=O)c1ccc(CNC(=O)NC[C@H]2CN(Cc3ccc(Cl)c(Cl)c3)CCO2)cc1,test,8,1,1,316768 +pos,POS-C032071,NC(=O)c1cccc2[nH]c(-c3ccc([C@@H]4CCCN4)cc3F)nc12,test,18,1,1,206494 +pos,POS-C032080,NC(=O)c1ccccc1CCC(=O)N1Cc2ccc(O)cc2C2(CC2)C1,test,8,1,1,313133 +pos,POS-C032081,NC(=O)c1ccccc1NC(=O)CCCCC(=O)Nc1ccccc1C(N)=O,test,5,1,1,483518 +pos,POS-C032082,NC(=O)c1ccccc1NC(=O)c1cccc2c(Cl)cccc12,test,5,1,1,198812 +pos,POS-C032094,NC(=O)c1cnc(N2CCC(c3ccccn3)CC2)c(Cl)c1,test,5,1,1,129728 +pos,POS-C032106,NC(=O)c1nc(-c2c(F)cccc2Cl)oc1Nc1ccc(C(=O)N2CCOCC2)cc1,test,5,1,1,304837 +pos,POS-C032115,NC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccccc12,test,5,1,1,306188 +pos,POS-C032120,NC(=O)c1sc2nc3c(c(-c4cccnc4)c2c1N)CCC3,test,5,1,1,121709 +pos,POS-C032141,NC(CCCC(N)C(=O)O)C(=O)O,test,8,1,1,431957 +pos,POS-C032159,NC(Cc1ccc(F)cc1)C(=O)O,test,5,1,1,439422 +pos,POS-C032178,NC(N)=NCCC[C@H](N)C(=O)O,test,10,1,1,557524 +pos,POS-C032189,NC(N)=NCc1cccc(I)c1,test,8,1,1,501493 +pos,POS-C032195,NC(N)=Nc1nc(CSCCN=CNS(=O)(=O)c2ccc(Br)cc2)cs1,test,5,1,1,67935 +pos,POS-C032201,NC1(C(=O)O)CC2CCC1C2,test,5,1,1,435993 +pos,POS-C032214,NC12CC3CC(CC(C3)C1)C2,test,17,1,1,5512 +pos,POS-C032234,NC1CCC(Nc2nc(Nc3ccc(C(=O)N4CCCCC4)cc3)c3ncn(-c4cccc(F)c4)c3n2)CC1,test,5,1,1,403041 +pos,POS-C032236,NC1CCCC(C(=O)N2C3CCC2CC(O)C3)C1,test,8,1,1,78996 +pos,POS-C032241,NC1CCN(S(=O)(=O)c2cccc3cnccc23)CC1,test,8,1,1,68828 +pos,POS-C032245,NC1CCN(c2cccnc2)C1,test,5,1,1,441652 +pos,POS-C032252,NC1N=C(c2ccccc2)c2ccccc2NC1=O,test,5,1,1,86042 +pos,POS-C032260,NCC(=O)NCC(=O)O,test,5,1,1,424847 +pos,POS-C032270,NCC1(CC(=O)O)CCCCC1,test,31,1,1,443342 +pos,POS-C032281,NCC1CN(C(=O)NCc2noc3ccc(F)cc23)CCO1,test,8,1,1,68520 +pos,POS-C032290,NCCCCCC(O)(P(=O)(O)O)P(=O)(O)O,test,5,1,1,500918 +pos,POS-C032304,NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O,test,4,1,1,420179 +pos,POS-C032305,NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O,test,4,1,1,422974 +pos,POS-C032310,NCCCN(CCCCNCCCNC(=O)CCc1ccc(O)c(O)c1)C(=O)CCc1ccc(O)c(O)c1,test,8,1,1,401148 +pos,POS-C032312,NCCCNCCCCNCCCNC(=O)Cc1cccc2ccccc12,test,16,1,1,491355 +pos,POS-C032319,NCCC[C@](N)(C(=O)O)C(F)F,test,10,1,1,428787 +pos,POS-C032322,NCCNC(=O)C(CN)(CCCc1ccccc1)CCCc1ccccc1,test,8,1,1,360557 +pos,POS-C032323,NCCNC(=O)Cc1ccc(NC(=O)Cc2ccc(Nc3ncnc4c3ncn4[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cc2)cc1,test,5,1,1,399261 +pos,POS-C032330,NCCNc1ncc(C(N)=O)c(Nc2cccc(C(F)(F)F)c2)n1,test,5,1,1,63701 +pos,POS-C032332,NCCOCCOCCNC(=O)Cc1ccc(Nc2nc(NCc3ccc(F)cc3)nc(NCC3CCCCC3)n2)cc1,test,6,1,1,409738 +pos,POS-C032338,NCCS(=O)(=O)O,test,10,1,1,404847 +pos,POS-C032342,NCCc1c[nH]c(=S)n1[C@H]1COc2c(F)cc(F)cc2C1,test,5,1,1,63339 +pos,POS-C032343,NCCc1c[nH]c2cc(Br)ccc12,test,5,1,1,1068 +pos,POS-C032354,NCCn1ncc2c(N3CCN(c4ccccc4)CC3)ncnc21,test,8,1,1,185051 +pos,POS-C032361,NC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1,test,8,1,1,510332 +pos,POS-C032366,NCc1c[nH]c(=S)n1[C@H]1CCc2c(F)cc(F)cc2C1,test,5,1,1,63344 +pos,POS-C032394,NNc1nncc2ccccc12,test,16,1,1,438439 +pos,POS-C032405,NS(=O)(=O)Cc1cccc(C(=O)NC2CC23CCCCC3)c1,test,8,1,1,148415 +pos,POS-C032410,NS(=O)(=O)NCCNc1nonc1C(=Nc1ccc(F)c(Br)c1)NO,test,5,1,1,13885 +pos,POS-C032411,NS(=O)(=O)OC[C@@H]1C[C@@H](n2ccc3c(N[C@H]4CCc5ccccc54)ncnc32)C[C@@H]1O,test,13,1,1,320737 +pos,POS-C032414,NS(=O)(=O)c1cc(-c2nn[nH]n2)c(NCc2cccs2)cc1Cl,test,4,1,1,22403 +pos,POS-C032419,NS(=O)(=O)c1ccc(CCNC(=O)C(Sc2ccccc2)c2ccccc2)cc1,test,5,1,1,545218 +pos,POS-C032431,NS(=O)(=O)c1ccc(NC(=S)NCC2CCCO2)cc1,test,5,1,1,506120 +pos,POS-C032440,NS(=O)(=O)c1cnc(NC2CCCC(O)C2)s1,test,5,1,1,502540 +pos,POS-C032444,N[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@H](O)CO,test,5,1,1,429242 +pos,POS-C032469,N[C@@H](CCO)C(=O)O,test,5,1,1,424894 +pos,POS-C032475,N[C@@H](CSCCCO)C(=O)O,test,11,1,1,429110 +pos,POS-C032477,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,test,10,1,1,13077 +pos,POS-C032483,N[C@@H](Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1)C(=O)O,test,5,1,1,456239 +pos,POS-C032484,N[C@@H](Cc1ccc(O)c(-c2cc(C[C@H](N)C(=O)O)ccc2O)c1)C(=O)O,test,5,1,1,218122 +pos,POS-C032491,N[C@@H](Cc1cccc(F)c1)CN1C(=O)c2ccccc2C1=O,test,10,1,1,161859 +pos,POS-C032492,N[C@@H](Cc1cccc2ccccc12)C(=O)O,test,5,1,1,40748 +pos,POS-C032498,N[C@@H](Cc1ccccn1)c1ccccc1,test,5,1,1,41955 +pos,POS-C032517,N[C@@H]1c2ccccc2CC12CCNCC2,test,5,1,1,508219 +pos,POS-C032522,N[C@@H]1c2ccccc2C[C@H]1NS(=O)(=O)N1CCCC1,test,5,1,1,452554 +pos,POS-C032523,N[C@@H]1c2cccnc2[C@H](OC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)CC[C@H]1c1cccc(F)c1F,test,16,1,1,552941 +pos,POS-C032534,N[C@H](CCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O,test,5,1,1,139497 +pos,POS-C032557,Nc1[nH]c(=O)nc2nc[nH]c12,test,4,1,1,427533 +pos,POS-C032560,Nc1[nH]nc(Nc2ccccc2)c1-c1nc2ccccc2s1,test,5,1,1,119598 +pos,POS-C032576,Nc1c(C(=O)N2CCN(C3c4ccccc4-c4ccccc43)CC2)[nH]c(=O)[nH]c1=O,test,5,1,1,333056 +pos,POS-C032585,Nc1c(C(=O)O)ccnc1-c1ccccc1,test,8,1,1,505149 +pos,POS-C032593,Nc1c(O)cccc1C(=O)O,test,5,1,1,433558 +pos,POS-C032600,Nc1cc(/C=C/C(=O)OCCc2ccc(F)cc2)ccc1Cl,test,5,1,1,161078 +pos,POS-C032610,Nc1cc(C2CCN(C(=O)COc3ccccc3)CC2)no1,test,8,1,1,138617 +pos,POS-C032612,Nc1cc(C2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)no1,test,8,1,1,131324 +pos,POS-C032623,Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1,test,13,1,2,202968 +pos,POS-C032626,Nc1cc2c3ccccc3ccc2c2ccccc12,test,5,1,1,199143 +pos,POS-C032627,Nc1cc2ccc(Br)cc2cc1OCc1ccccc1,test,5,1,1,158497 +pos,POS-C032632,Nc1ccc(-c2ccc(N)cc2C(F)(F)F)c(C(F)(F)F)c1,test,11,1,2,55514 +pos,POS-C032633,Nc1ccc(-c2ccc3ncc4ccc(=O)n(-c5cccc(C(F)(F)F)c5)c4c3c2)cn1,test,5,1,1,361487 +pos,POS-C032637,Nc1ccc(-c2cnc(N)c(-c3ccc(Cl)cc3)c2)cn1,test,5,1,1,118715 +pos,POS-C032650,Nc1ccc(CNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1,test,8,1,1,181715 +pos,POS-C032651,Nc1ccc(C[C@H](N)C(=O)O)cc1,test,5,1,1,441198 +pos,POS-C032654,Nc1ccc(N2CCN([C@@H]3C[C@H]4CC[C@@H]3C4)CC2)cc1,test,8,1,1,194137 +pos,POS-C032659,Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1,test,8,1,1,61778 +pos,POS-C032679,Nc1ccc2c(N(CC3CC3)CC3CC3)ncnc2n1,test,8,1,1,103580 +pos,POS-C032685,Nc1ccc2ncnc(NCCc3ccc(Oc4ccccc4)cc3)c2c1,test,8,1,1,331822 +pos,POS-C032704,Nc1ccccc1NC(=O)c1ccc(CCCC(=O)Nc2ccc([C@@H]3C[C@H]3N)cc2)cc1,test,5,1,1,386328 +pos,POS-C032708,Nc1ccccc1NC1=C2C(=O)c3ccccc3OC2CCC1,test,16,1,1,245983 +pos,POS-C032719,Nc1ccn([C@H]2CC[C@@H](CO)O2)c(=O)n1,test,10,1,1,441797 +pos,POS-C032721,Nc1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)n1,test,5,1,1,442533 +pos,POS-C032726,Nc1n[n+]([O-])c2ccccc2[n+]1[O-],test,5,1,1,432947 +pos,POS-C032728,Nc1n[nH]c(N)c1N=Nc1ccc(O)cc1,test,5,1,1,439717 +pos,POS-C032733,Nc1nc(-c2ccc(F)cc2)nn1C(=O)c1ccc(F)cc1,test,5,1,1,81098 +pos,POS-C032736,Nc1nc(-c2ccccc2)nc(N)c1Cc1ccc2c(c1)OCO2,test,8,1,1,204761 +pos,POS-C032746,Nc1nc(=O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2C=O,test,13,1,1,290893 +pos,POS-C032749,Nc1nc(=O)c2nc(Br)n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1,test,5,1,1,502755 +pos,POS-C032751,Nc1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[nH]1,test,13,1,1,250529 +pos,POS-C032754,Nc1nc(=O)c2ncn(CCC(CO)CO)c2[nH]1,test,16,1,1,5093 +pos,POS-C032773,Nc1nc(COc2ccc3c(c2)OCO3)nc(N2CCCCC2)n1,test,8,1,1,140300 +pos,POS-C032783,Nc1nc(N)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,test,5,1,1,435937 +pos,POS-C032789,Nc1nc(N2CCOCC2)ncc1C(=O)NCc1ccccc1,test,8,1,1,140042 +pos,POS-C032813,Nc1nc(SCCc2ccccc2)nc2sc3c(c12)CCC3,test,8,1,1,168684 +pos,POS-C032822,Nc1nc2cc(-c3ccc4ncc(C(=O)N5CCOCC5)n4c3)ccc2o1,test,5,1,1,244113 +pos,POS-C032825,Nc1nc2cc(Cl)ccc2cc1Cc1ccc(Cl)cc1,test,12,1,2,116847 +pos,POS-C032828,Nc1nc2ccc(CC(=O)O)cc2s1,test,8,1,1,445557 +pos,POS-C032834,Nc1ncc(-c2cccc(N3CCNCC3)c2)cc1C(=O)Nc1ccncc1,test,5,1,1,314149 +pos,POS-C032839,Nc1ncc(C#Cc2c(F)ccc(NS(=O)(=O)c3cc(Cl)cc(CO)c3Cl)c2F)cn1,test,5,1,1,238618 +pos,POS-C032840,Nc1ncc(C(=O)NC2CN(C(=O)C3CC3)C2)c2ccc(-c3cccc(F)c3)nc12,test,8,1,1,489342 +pos,POS-C032843,Nc1ncc(Cc2ccc(Br)cc2)s1,test,5,1,1,8768 +pos,POS-C032852,Nc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCCCC2)n1,test,6,1,1,251988 +pos,POS-C032876,Nc1ncnc2c1C(=O)N(c1ccc(C3CCC(CC(=O)O)CC3)cc1)CCO2,test,8,1,1,318599 +pos,POS-C032877,Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2C1CCCC1,test,8,1,1,491827 +pos,POS-C032880,Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2[C@@H]1CCCNC1,test,16,1,1,334740 +pos,POS-C032887,Nc1ncnc2c1ccn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,test,8,1,1,448056 +pos,POS-C032890,Nc1ncnc2c1nc(Br)n2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]2[C@H]1O,test,5,1,1,1093 +pos,POS-C032892,Nc1ncnc2c1ncn2C1CCCO1,test,5,1,1,440235 +pos,POS-C032922,Nc1nnc(CSCc2ccc(Cl)cc2Cl)s1,test,13,1,2,447573 +pos,POS-C032923,Nc1nnc(SCC(=O)Nc2cccc3nsnc23)s1,test,5,1,1,8582 +pos,POS-C032930,Nc1nnnn1NCc1ccc(-c2ccc(F)c(Cl)c2)o1,test,10,1,2,21586 +pos,POS-C032944,Nn1cnc2scc(-c3ccc(Cc4ccccc4)cc3)c2c1=O,test,8,1,1,240385 +pos,POS-C032948,O=C(/C=C/C=C/CCCCCC/C=C/c1ccc2c(c1)OCO2)N1CCCCC1,test,8,1,1,381574 +pos,POS-C032963,O=C(/C=C/c1ccc(O)c(O)c1)OC[C@H]1O[C@@H](OCCc2ccc(O)c(O)c2)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O,test,5,1,1,403763 +pos,POS-C032972,O=C(/C=C/c1ccc(O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O,test,3,1,1,367756 +pos,POS-C032989,O=C(/C=C/c1ccc(O)cc1)c1c(O)cc(O)cc1O,test,8,1,1,84760 +pos,POS-C032999,O=C(/C=C/c1ccccc1)N1CCCC1,test,8,1,1,43971 +pos,POS-C033003,O=C(/C=C/c1ccccc1)OC[C@]12O[C@H]1[C@@H](O)[C@@H]1C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]12,test,4,1,1,369144 +pos,POS-C033017,O=C(C(O)C1CCOCC1)N1CCC(c2nnc3n2CCCC3)CC1,test,8,1,1,236990 +pos,POS-C033019,O=C(C(O)c1cccc(C(F)(F)F)c1)N1CCc2ccccc2C1,test,5,1,1,203664 +pos,POS-C033021,O=C(C(c1ccc(F)cc1)C1CC1)N1CCc2c([nH]c(=O)[nH]c2=O)C1,test,5,1,1,209588 +pos,POS-C033022,O=C(C(c1ccccc1)c1ccccc1)N1CCC(Oc2ccncc2Cl)C1,test,8,1,1,546870 +pos,POS-C033035,O=C(C1CC(=O)N(C2CCOCC2)C1)N1CC2CCCC2(COc2ncc(F)cn2)C1,test,5,1,1,344179 +pos,POS-C033041,O=C(C1CC(=O)N(c2ccccc2)C1)N1CCN(C2CC2)C(=O)C1,test,5,1,1,221059 +pos,POS-C033042,O=C(C1CC(F)(F)C1)N1C2CCC1CC(n1cc(Br)cn1)C2,test,5,1,1,98013 +pos,POS-C033048,O=C(C1CC1)N1CCCN(c2cccc(F)n2)CC1,test,8,1,1,71206 +pos,POS-C033049,O=C(C1CC1)N1CCCN(c2nnc(Cc3ccccc3)s2)CC1,test,8,1,1,226100 +pos,POS-C033052,O=C(C1CC1)N1CCN(Cc2ccc(C(F)(F)F)cc2)CC1,test,8,1,1,137230 +pos,POS-C033057,O=C(C1CC1)N1CCN=C1SCc1ccc(C(F)(F)F)cc1,test,8,1,1,89793 +pos,POS-C033060,O=C(C1CC1)N1CCc2sc(S(=O)(=O)N3CCN(c4ccccc4)CC3)cc2C1,test,5,1,1,320064 +pos,POS-C033079,O=C(C1CCC(F)(F)CC1)N1CCCC(c2nc(=O)[nH][nH]2)C1,test,5,1,1,75123 +pos,POS-C033087,O=C(C1CCCC1)N1CC2CCC2(Nc2nc3ccccc3o2)C1,test,8,1,1,480300 +pos,POS-C033092,O=C(C1CCCC1)N1CCN(CC(O)C2CC2)CC1,test,8,1,1,515278 +pos,POS-C033093,O=C(C1CCCC1)N1CCN=C1SCc1c(F)cccc1Cl,test,8,1,1,133192 +pos,POS-C033099,O=C(C1CCCCC1)N1CCCC1c1nc2ccccc2s1,test,8,1,1,224939 +pos,POS-C033100,O=C(C1CCCCC1)N1CCN(CC(O)c2ccco2)CC1,test,8,1,1,526719 +pos,POS-C033106,O=C(C1CCCCO1)N1CCC(COc2cccc(C(F)(F)F)n2)CC1,test,8,1,1,530976 +pos,POS-C033112,O=C(C1CCCN(Cc2nnc(C(F)(F)F)o2)C1)N1CCSCC1,test,6,1,1,73200 +pos,POS-C033134,O=C(C1CCCO1)N1CCC(Oc2ncc(Cl)cn2)CC1,test,5,1,1,70940 +pos,POS-C033138,O=C(C1CCCOC1)N1CCC(c2noc3cc(F)ccc23)CC1,test,8,1,1,474671 +pos,POS-C033142,O=C(C1CCN(Cc2cc3ccccc3n2Cc2cccc(F)c2)CC1)N1CCCC1,test,6,1,1,387177 +pos,POS-C033145,O=C(C1CCN(S(=O)(=O)c2cccc3nonc23)CC1)N1CCc2ccccc2C1,test,5,1,1,313985 +pos,POS-C033149,O=C(C1CCN(c2ccc3cccc(O)c3n2)CC1)N1CCC(N2CCCC2)C1,test,5,1,1,359255 +pos,POS-C033152,O=C(C1CCN(c2cncnc2N2CCCCC2)CC1)N1CCC(N2CCCCC2)CC1,test,5,1,1,382824 +pos,POS-C033157,O=C(C1CCOCC1)N1CCC(Oc2ccncc2Br)C1,test,5,1,1,101791 +pos,POS-C033167,O=C(C1CN(C(=O)C2CCCCC2)C1)N1CCC(c2ccncn2)CC1,test,8,1,1,299256 +pos,POS-C033176,O=C(C1CN(c2cnc3ccccc3n2)CCO1)N1CCCCC1,test,8,1,1,225459 +pos,POS-C033178,O=C(C1CN(c2ncc(Cl)cc2Cl)CCO1)N1CCOCC1,test,5,1,1,68008 +pos,POS-C033186,O=C(C1COc2ccccc2O1)N1CCC(COc2ccncc2Cl)CC1,test,5,1,1,538741 +pos,POS-C033188,O=C(C1COc2ccccc2O1)N1CCCC(Oc2cnccn2)C1,test,8,1,1,214040 +pos,POS-C033190,O=C(C1Cc2cc(F)ccc2O1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1,test,5,1,1,308205 +pos,POS-C033192,O=C(C1NCc2[nH]ncc21)N1CCC(c2cccc(F)c2F)CC1,test,8,1,1,170563 +pos,POS-C033196,O=C(CC(=O)N1CCOC(c2cccs2)C1)NCC(F)(F)F,test,5,1,1,43158 +pos,POS-C033197,O=C(CC(C(=O)O)N1CCOCC1)Nc1ccc(F)cc1F,test,15,1,2,509913 +pos,POS-C033203,O=C(CC(c1ccccc1)c1ccccc1)NCCS(=O)(=O)N1CCc2ccccc2C1,test,8,1,1,551101 +pos,POS-C033205,O=C(CC(c1ccccc1)c1ccccc1)NCCc1ccccc1,test,8,1,1,492181 +pos,POS-C033211,O=C(CC(c1cccs1)n1cccc1)N1CCN(c2ccccn2)CC1,test,8,1,1,483547 +pos,POS-C033222,O=C(CC1(O)C(=O)Nc2c(Cl)ccc(Cl)c21)c1ccc(C2CC2)cc1,test,5,1,1,477821 +pos,POS-C033229,O=C(CC1(n2cccc2)CCOCC1)Nc1ccc(Cl)cn1,test,8,1,1,133331 +pos,POS-C033234,O=C(CC1C=CCC1)NC(C(=O)O)c1ccc(Cl)cc1,test,5,1,1,92407 +pos,POS-C033236,O=C(CC1CC(c2ccc(F)cc2F)=NO1)N1CCOCC1,test,5,1,1,457190 +pos,POS-C033242,O=C(CC1CC2CCC(C1)N2)Nc1ccc(OC2CCCC2)cc1,test,8,1,1,540471 +pos,POS-C033244,O=C(CC1CC2CCC1C2)N1CCCc2n[nH]nc21,test,5,1,1,75661 +pos,POS-C033250,O=C(CC1CCCC(CC(=O)c2ccccc2)N1)c1ccccc1,test,8,1,1,316455 +pos,POS-C033255,O=C(CC1CCCC1)N1CCC(c2nc(-c3ccncc3)no2)C1,test,6,1,1,225539 +pos,POS-C033258,O=C(CC1CCCC1)N1CCN(Cc2nc(C3CC3)cs2)CC1,test,10,1,1,236258 +pos,POS-C033266,O=C(CC1CCCCC1)N1CCCN(C2CCN(Cc3ccccc3)C2=O)CC1,test,8,1,1,494383 +pos,POS-C033284,O=C(CC1CCNC1)Nc1cccc(-c2cnco2)c1,test,8,1,1,96294 +pos,POS-C033292,O=C(CC1CSc2ccccc2NC1=O)Nc1ccccc1,test,5,1,1,164679 +pos,POS-C033295,O=C(CC1CSc2nccc(=O)n21)NCc1ccccc1Cl,test,8,1,1,86891 +pos,POS-C033303,O=C(CC1Sc2ccccc2NC1=O)NC1CCCCC1,test,8,1,1,142363 +pos,POS-C033316,O=C(CCC(=O)Nc1ccccc1)NNC(=O)Nc1ccccc1,test,5,1,1,172577 +pos,POS-C033318,O=C(CCC(=O)Nc1noc2ccccc12)NCCc1ccc(Cl)cc1,test,5,1,1,244914 +pos,POS-C033323,O=C(CCC(F)(F)F)N1CCCC(COc2ccncc2)C1,test,16,1,1,102229 +pos,POS-C033324,O=C(CCC(F)(F)F)N1CCCC(c2n[nH]c(C3CC3)n2)C1,test,8,1,1,73123 +pos,POS-C033336,O=C(CCC1CCCC1)Nc1ccc(CC(=O)NC2CC2)cc1,test,5,1,1,536151 +pos,POS-C033348,O=C(CCC1CCN(c2cc(NC3CC3)ncn2)CC1)NCc1cc(F)ccc1F,test,7,1,1,341857 +pos,POS-C033357,O=C(CCC1CCNC1)Nc1ccc(C(=O)N2CCc3ccccc32)cc1,test,8,1,1,339353 +pos,POS-C033360,O=C(CCC1CCNCC1)N1CCN(c2cnccn2)CC1,test,8,1,1,153707 +pos,POS-C033365,O=C(CCC1Cc2ccccc2NC1=O)Nc1c(-c2ccccc2)[nH][nH]c1=O,test,8,1,1,309055 +pos,POS-C033379,O=C(CCCCCCNC(=O)c1cnc(N(c2ccccc2)c2ccccc2)nc1)NO,test,6,1,1,368314 +pos,POS-C033391,O=C(CCCN1C(=O)c2ccccc2C1=O)Nc1cccc(Cl)c1Cl,test,5,1,1,199642 +pos,POS-C033396,O=C(CCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1,test,8,1,1,337237 +pos,POS-C033415,O=C(CCCc1ccc(-c2ccccc2F)cc1)Nc1ccc(O)cc1,test,5,1,1,331314 +pos,POS-C033420,O=C(CCCc1ccccc1)NCCCn1ccnc1-c1ccccc1,test,8,1,1,339291 +pos,POS-C033427,O=C(CCCc1nc(=O)c2ccccc2[nH]1)Nc1ccc(Cn2cncn2)cc1,test,8,1,1,486286 +pos,POS-C033429,O=C(CCCc1nc2ccccc2[nH]1)NC1CCCC1,test,8,1,1,145270 +pos,POS-C033440,O=C(CCCn1cnnn1)NCCn1cnc2cc(Cl)ccc21,test,8,1,1,454348 +pos,POS-C033443,O=C(CCCn1nc(-c2ccco2)ccc1=O)NCc1ccco1,test,8,1,1,168176 +pos,POS-C033444,O=C(CCCn1ncn2c(cc3occc32)c1=O)N1CCN(c2ccccn2)CC1,test,8,1,1,314281 +pos,POS-C033447,O=C(CCN1C(=O)c2ccccc2S1(=O)=O)N1CCN(c2ccccc2F)CC1,test,5,1,1,538335 +pos,POS-C033450,O=C(CCN1CCCCC1)NNC(=S)NC(=O)c1ccc(Br)cc1,test,10,1,1,144695 +pos,POS-C033461,O=C(CCNC(=O)c1ccc(OC(F)(F)F)cc1)N[C@@H]1CCCc2ccccc21,test,8,1,1,486700 +pos,POS-C033463,O=C(CCNc1c(-c2ccc(F)cc2)nc2cnccn12)NCc1ccccn1,test,5,1,1,306832 +pos,POS-C033474,O=C(CCS(=O)(=O)c1ccc2ccccc2c1)N1CCCC1,test,8,1,1,178040 +pos,POS-C033486,O=C(CCSc1nnnn1-c1ccccc1)Nc1cccc2ccccc12,test,8,1,1,276902 +pos,POS-C033488,O=C(CCc1c(-c2ccc(Br)cc2)nc2ccccn12)NCc1cccnc1,test,5,1,1,489153 +pos,POS-C033492,O=C(CCc1c(F)cccc1Cl)N1CC(n2ccnn2)C1,test,8,1,1,60392 +pos,POS-C033493,O=C(CCc1c[nH]c2ccccc12)N1CCC(O)(c2ccc(Cl)cc2)CC1,test,5,1,1,335319 +pos,POS-C033494,O=C(CCc1c[nH]c2ccccc12)N1CCCN(C2CCN(CC3CC3)C2=O)CC1,test,5,1,1,371351 +pos,POS-C033495,O=C(CCc1c[nH]c2ccccc12)N1CCN(S(=O)(=O)c2cccc3nonc23)CC1,test,5,1,1,311738 +pos,POS-C033496,O=C(CCc1cc(Cl)no1)N(CCS(=O)(=O)N1CCCCCC1)Cc1ccncc1,test,5,1,1,540441 +pos,POS-C033504,O=C(CCc1ccc(F)c(Cl)c1)N1CCC2CN(c3ccccn3)CC21,test,8,1,1,284048 +pos,POS-C033508,O=C(CCc1ccc2c(c1)CCO2)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,test,8,1,1,334182 +pos,POS-C033511,O=C(CCc1ccc2c(c1)OCCO2)NCC(=O)N1CCCCC1,test,8,1,1,231152 +pos,POS-C033518,O=C(CCc1cccc(Cl)c1)N1CCC(Oc2ccncc2Br)C1,test,5,1,1,208592 +pos,POS-C033520,O=C(CCc1cccc(Cl)c1)N1CCCC(Oc2ccncc2)C1,test,5,1,1,534305 +pos,POS-C033522,O=C(CCc1cccc(Cl)c1)NCC1CCCN1c1nccs1,test,8,1,1,178660 +pos,POS-C033540,O=C(CCc1ccccc1)N1CCCN(c2nnc3ccc(Cl)cn23)CC1,test,7,1,1,286158 +pos,POS-C033543,O=C(CCc1ccccc1)NCC1CCN(C2CCCC2)CC1,test,8,1,1,300775 +pos,POS-C033551,O=C(CCc1ccccc1)Nc1ccc(OCC2CCCO2)cc1,test,8,1,1,291194 +pos,POS-C033567,O=C(CCc1ccccc1F)NC(c1ccsc1)c1cccs1,test,5,1,1,203868 +pos,POS-C033570,O=C(CCc1ccccc1F)NCC1(c2ccsc2)CC1,test,8,1,1,171273 +pos,POS-C033580,O=C(CCc1csc2nc(C3CC3)cn12)NCc1ccccc1F,test,6,1,1,209660 +pos,POS-C033604,O=C(CCc1nnc2c3cc(-c4ccc(F)cc4)nn3ccn12)NCCc1cccnc1,test,5,1,1,349092 +pos,POS-C033605,O=C(CCc1nnc2c3cc(-c4ccccc4)nn3ccn12)N1CCC2(CC1)OCCO2,test,5,1,1,354080 +pos,POS-C033606,O=C(CCc1nnc2ccc(N3CCC4(CC3)OCCO4)nn12)N1CCN(c2ccccn2)CC1,test,5,1,1,549672 +pos,POS-C033610,O=C(CCl)Nc1cccc(NC2=NS(=O)(=O)c3ccccc32)c1,test,5,1,1,83280 +pos,POS-C033612,O=C(CCn1[nH]c(=O)ccc1=O)N1CC[C@H]2C[C@@]2(O)C1,test,5,1,1,452128 +pos,POS-C033614,O=C(CCn1c(=O)oc2ccccc21)N/N=C/c1ccccc1,test,8,1,1,466142 +pos,POS-C033628,O=C(CCn1ccnc1)Nc1cccc(C(=O)N2CCCCC2C(=O)O)c1,test,8,1,1,260378 +pos,POS-C033641,O=C(CF)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccc2ccccc12,test,5,1,1,349803 +pos,POS-C033660,O=C(CN1C(=O)c2ccccc2C1=O)NCC1CCN(CC(F)(F)F)CC1,test,7,1,1,216590 +pos,POS-C033670,O=C(CN1CCC(F)(CO)C1)NCc1cn(Cc2ccccc2)nc1-c1ccccc1,test,8,1,1,367969 +pos,POS-C033678,O=C(CN1CCC(c2nc(-c3cccs3)no2)CC1)NCc1ccc2c(c1)OCO2,test,8,1,1,314003 +pos,POS-C033683,O=C(CN1CCC(n2ccnn2)C1)Nc1ccc(Cl)cc1Cl,test,5,1,1,62851 +pos,POS-C033688,O=C(CN1CCC2(CC1)NC(=O)N(Cc1ccc(F)cc1)C2=O)NCCc1ccccc1,test,8,1,1,549183 +pos,POS-C033693,O=C(CN1CCCC1=O)N1CCN(c2cccc(Cl)c2)CC1,test,5,1,1,141335 +pos,POS-C033704,O=C(CN1CCCCCC1)Nc1ccc(Br)cc1,test,5,1,1,72876 +pos,POS-C033711,O=C(CN1CCC[C@@H]1CO)NCC1(N2CCOCC2)CCCCC1,test,8,1,1,238284 +pos,POS-C033724,O=C(CN1CCN(c2ccc(C3CC3)nn2)CC1)NCc1ccc(F)cc1,test,8,1,1,292085 +pos,POS-C033732,O=C(CN1CCN(c2ccccc2)CC1)N1CCc2ccccc21,test,5,1,1,289365 +pos,POS-C033735,O=C(CN1CCN(c2ccccn2)CC1)N1N=CCC1c1ccccc1,test,8,1,1,290306 +pos,POS-C033747,O=C(CN1CCOCC1)NCCc1nc(C2CCCCC2)cs1,test,8,1,1,526819 +pos,POS-C033749,O=C(CN1CCOc2ccccc21)N1CCC(C(=O)N2CCCC2)CC1,test,5,1,1,297965 +pos,POS-C033763,O=C(CNC(=O)C1CC1)Nc1ccc(-n2cnc3ccccc32)cc1,test,8,1,1,246965 +pos,POS-C033765,O=C(CNC(=O)C1CC1)Nc1cccc2ncccc12,test,8,1,1,90470 +pos,POS-C033778,O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCNC1,test,10,1,1,65767 +pos,POS-C033783,O=C(CNC(=O)c1ccccc1)OCc1cc(-c2ccc(F)cc2F)on1,test,8,1,1,239235 +pos,POS-C033799,O=C(COC(=O)C1C2CC3OC(=O)C1C3C2)c1ccccc1,test,8,1,1,467210 +pos,POS-C033801,O=C(COC(=O)c1cccnc1)Nc1ccc2ccccc2c1,test,8,1,1,200325 +pos,POS-C033822,O=C(COc1ccc(Cl)cc1)N1CCC(c2ccsc2)CC1,test,5,1,1,170431 +pos,POS-C033834,O=C(COc1ccc(Cl)cc1)NCCn1ncccc1=O,test,5,1,1,60453 +pos,POS-C033851,O=C(COc1ccc(F)c(F)c1)N1CCc2c(nc3cc(-c4ccccc4)[nH]n3c2=O)C1,test,8,1,1,348078 +pos,POS-C033852,O=C(COc1ccc(F)c(F)c1)Nc1cnc(-c2cccnc2)nc1,test,5,1,1,156687 +pos,POS-C033860,O=C(COc1ccc(F)cc1)NCC(=O)N1CCN(c2ccccn2)CC1,test,8,1,1,255477 +pos,POS-C033865,O=C(COc1ccc(F)cc1)NCc1ccnc(-c2ccco2)c1,test,8,1,1,201844 +pos,POS-C033869,O=C(COc1ccc(F)cc1Cl)NCc1ccc(-n2ccnc2)nc1,test,8,1,1,158697 +pos,POS-C033880,O=C(COc1ccc2c3c(c(=O)oc2c1)CCCC3)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O,test,5,1,1,385326 +pos,POS-C033889,O=C(COc1ccc2oc3c(c2c1)CCCC3)Nc1ccccn1,test,4,1,1,246337 +pos,POS-C033891,O=C(COc1cccc(Br)c1)N/N=C/c1cccs1,test,5,1,1,36343 +pos,POS-C033905,O=C(COc1ccccc1)N1CCN(c2ccccc2F)CC1,test,8,1,1,213129 +pos,POS-C033909,O=C(COc1ccccc1)NCC1CC(=O)N(Cc2ccc(F)cc2)C1,test,8,1,1,482617 +pos,POS-C033912,O=C(COc1ccccc1)NCCn1cc(-c2ccccc2)cn1,test,8,1,1,249338 +pos,POS-C033918,O=C(COc1ccccc1)Nc1cnc(N2CCOCC2)nc1,test,8,1,1,135889 +pos,POS-C033925,O=C(COc1ccccc1Cl)Nc1cnn(Cc2ccccc2)c1,test,8,1,1,203226 +pos,POS-C033933,O=C(COc1ccccc1F)Nc1c2c(nn1-c1nc3ccccc3s1)CCC2,test,5,1,1,304199 +pos,POS-C033937,O=C(COc1coc(CN2CCN(C(=O)c3ccco3)CC2)cc1=O)N1CCCCC1,test,8,1,1,342310 +pos,POS-C033948,O=C(CS(=O)(=O)c1cccs1)NCCc1ccccc1,test,5,1,1,64914 +pos,POS-C033951,O=C(CSC1=NCCS1)N1CCN(c2ccccc2)CC1,test,8,1,1,103559 +pos,POS-C033956,O=C(CSC1CCCC1)N1CCCN(C2CCOC2)CC1,test,5,1,1,154837 +pos,POS-C033966,O=C(CSCc1cc(=O)[nH]c(=O)[nH]1)Nc1ccc(Cl)cc1,test,5,1,1,507095 +pos,POS-C033969,O=C(CSCc1ccc(Cl)cc1)N/N=C/c1ccccc1,test,8,1,1,122623 +pos,POS-C033973,O=C(CSCc1ccccc1)NCC1(c2ccsc2)CC1,test,13,1,2,524298 +pos,POS-C033979,O=C(CSc1cc(N2CCN(c3ccccc3F)CC2)ncn1)NCc1cccs1,test,8,1,1,312885 +pos,POS-C033987,O=C(CSc1ccc(-c2ccco2)nn1)N1CCOCC1,test,5,1,1,64173 +pos,POS-C034004,O=C(CSc1ccc(F)cc1)Nc1ccccc1Cc1nc(-c2ccco2)no1,test,5,1,1,303554 +pos,POS-C034016,O=C(CSc1ccccn1)Nc1ccc(Br)cn1,test,5,1,1,21441 +pos,POS-C034023,O=C(CSc1nc(-c2ccc(Cl)cc2)cs1)N1CCCC1,test,8,1,1,89400 +pos,POS-C034024,O=C(CSc1nc(-c2ccc(F)cc2)cc(C(F)(F)F)n1)NCCN1CCOCC1,test,8,1,1,251827 +pos,POS-C034030,O=C(CSc1nc(=O)cc(C(F)(F)F)[nH]1)N1CCCC1,test,13,1,1,12701 +pos,POS-C034047,O=C(CSc1nc2ccccc2o1)c1ccc2ccccc2c1,test,8,1,1,239020 +pos,POS-C034048,O=C(CSc1nc2ccccc2s1)N/N=C/c1ccc(Cl)s1,test,5,1,1,55269 +pos,POS-C034051,O=C(CSc1nc2ccccc2s1)c1ccc(Cl)cc1,test,8,1,1,81072 +pos,POS-C034053,O=C(CSc1nc2ccsc2c(=O)n1Cc1ccco1)NC1CCCC1,test,8,1,1,213905 +pos,POS-C034070,O=C(CSc1ncnc2ccccc12)NCc1ccccc1,test,8,1,1,162482 +pos,POS-C034072,O=C(CSc1ncnc2sc3c(c12)CCC3)Nc1cccc(C(F)(F)F)c1,test,8,1,1,527282 +pos,POS-C034075,O=C(CSc1nnc(-c2cccc(F)c2)o1)Nc1ccccc1C(=O)c1ccccc1,test,5,1,1,347696 +pos,POS-C034078,O=C(CSc1nnc(-c2cccnc2)o1)Nc1ccccn1,test,5,1,1,508943 +pos,POS-C034090,O=C(CSc1nnc2ccccn12)c1ccc2c(c1)OCO2,test,5,1,1,82806 +pos,POS-C034094,O=C(CSc1nnnn1-c1ccccc1)c1ccc(Cl)s1,test,5,1,1,54805 +pos,POS-C034095,O=C(CSc1nnnn1C1CCCCC1)N1CCOCC1,test,10,1,1,52294 +pos,POS-C034100,O=C(C[C@H](C(F)F)n1ccc(F)n1)N1CCC(O)(Cn2cnc3c(cnn3-c3ccc(F)cc3)c2=O)CC1,test,8,1,1,364497 +pos,POS-C034107,O=C(Cc1[nH]nc2ccccc12)Nc1cc(C2CC3CCC2C3)[nH]n1,test,5,1,1,256885 +pos,POS-C034118,O=C(Cc1c(F)cccc1Cl)Nn1nnnc1Nc1ccccc1,test,5,1,1,83179 +pos,POS-C034132,O=C(Cc1c[nH]c2ccccc12)NC1CN2CCC1CC2,test,5,1,1,182792 +pos,POS-C034155,O=C(Cc1ccc(-c2ccc(OCCN3CCOCC3)cc2)cn1)NCc1ccccc1,test,34,1,1,386766 +pos,POS-C034159,O=C(Cc1ccc(-n2cnnc2)cc1)N1CCC2(CCNCC2)CC1,test,4,1,1,267509 +pos,POS-C034166,O=C(Cc1ccc(C(F)(F)F)cc1)N1CCSC(c2ccco2)CC1,test,5,1,1,209451 +pos,POS-C034180,O=C(Cc1ccc(Cl)cc1)NCCOc1ccc2c(c1)OCO2,test,5,1,1,163731 +pos,POS-C034183,O=C(Cc1ccc(Cl)cc1)Nc1ccccc1N1CCCCC1,test,8,1,1,254820 +pos,POS-C034184,O=C(Cc1ccc(Cl)cc1)Nc1ccccc1OCC1CCCO1,test,5,1,1,251432 +pos,POS-C034186,O=C(Cc1ccc(Cl)cc1)Nc1cnc(N2CCCCC2)nc1,test,6,1,1,468456 +pos,POS-C034187,O=C(Cc1ccc(Cl)s1)Nc1nc2ccccc2s1,test,5,1,1,54769 +pos,POS-C034189,O=C(Cc1ccc(F)cc1)N1C2CCC1CC(S(=O)(=O)c1ccccc1)C2,test,5,1,1,487063 +pos,POS-C034193,O=C(Cc1ccc(F)cc1)N1CC2(CC(c3ccccc3)C2)C1,test,8,1,1,281994 +pos,POS-C034202,O=C(Cc1ccc(F)cc1)NCCOc1ccc(-c2ccc(F)cc2)nn1,test,5,1,1,276260 +pos,POS-C034207,O=C(Cc1ccc(F)cc1)NN=Cc1ccc2c(c1)OCO2,test,5,1,1,119158 +pos,POS-C034208,O=C(Cc1ccc(F)cc1)Nc1c(C(=O)Nc2ccc3c(c2)OCCO3)oc2ccccc12,test,8,1,1,373411 +pos,POS-C034216,O=C(Cc1ccc(NC(=O)C2CC2)cc1)NCc1cccs1,test,5,1,1,523711 +pos,POS-C034221,O=C(Cc1ccc2[nH]ncc2c1)N1CC2CN(c3ccccc3)CC2C1,test,5,1,1,313451 +pos,POS-C034222,O=C(Cc1ccc2[nH]ncc2c1)NCC(=O)N1CCCC1,test,5,1,1,100062 +pos,POS-C034227,O=C(Cc1ccc2c(c1)OCCCO2)N[C@@H](Cc1ccccc1)C(=O)O,test,5,1,1,285963 +pos,POS-C034228,O=C(Cc1ccc2c(c1)OCO2)N1CC(Nc2ccncn2)C1,test,13,1,2,128220 +pos,POS-C034235,O=C(Cc1ccc2cn[nH]c2c1)Nc1cc(C2CCOCC2)[nH]n1,test,8,1,1,177178 +pos,POS-C034238,O=C(Cc1cccc(C(F)(F)F)c1)N1CCC(Oc2ccc(Br)cn2)C1,test,8,1,1,527701 +pos,POS-C034245,O=C(Cc1cccc(F)c1)NCC(=O)N1CCNC(=O)C1c1ccccc1F,test,5,1,1,279374 +pos,POS-C034253,O=C(Cc1cccc2ccccc12)N1CCC(Cn2nc(-c3ccccc3)ccc2=O)CC1,test,8,1,1,398227 +pos,POS-C034261,O=C(Cc1cccc2ccccc12)Nc1cccc(N2CCCCC2=O)c1,test,8,1,1,350927 +pos,POS-C034278,O=C(Cc1ccccc1)NNC(=O)Nc1cccc(Cl)c1,test,5,1,1,512728 +pos,POS-C034279,O=C(Cc1ccccc1)N[C@@H](Cc1ccccc1)C(=O)N1CCCCC1,test,5,1,1,340784 +pos,POS-C034298,O=C(Cc1ccccc1Cl)NCc1ccc(-c2cccs2)o1,test,5,1,1,159010 +pos,POS-C034309,O=C(Cc1cccn1-c1ccccc1)NCCN1CCc2ccccc2C1,test,8,1,1,354695 +pos,POS-C034323,O=C(Cc1cccs1)N1CC(S(=O)(=O)Cc2ccco2)C1,test,5,1,1,64990 +pos,POS-C034334,O=C(Cc1cccs1)NCC1(c2cccs2)CCOCC1,test,8,1,1,463085 +pos,POS-C034354,O=C(Cc1ccsc1)NCC1CCCN1c1ncccn1,test,8,1,1,101259 +pos,POS-C034365,O=C(Cc1cnn2c1CCCC2)N1CCN(CCc2ccccc2)CC1,test,8,1,1,324114 +pos,POS-C034368,O=C(Cc1coc2ccc3ccccc3c12)NCc1ccco1,test,5,1,1,532629 +pos,POS-C034374,O=C(Cc1csc(-c2ccc(Cl)cc2)n1)N[C@@H](Cc1ccccc1)C(=O)O,test,5,1,1,276151 +pos,POS-C034375,O=C(Cc1csc(-c2ccc(F)cc2)n1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,test,8,1,1,329206 +pos,POS-C034378,O=C(Cc1csc(-c2cccc(Cl)c2)n1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,test,8,1,1,328933 +pos,POS-C034379,O=C(Cc1csc(-c2ccccc2)n1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,test,4,1,1,330527 +pos,POS-C034385,O=C(Cc1csc(-c2cccs2)n1)N1CCC(Cn2ccnn2)CC1,test,8,1,1,177719 +pos,POS-C034388,O=C(Cc1csc(-n2cccc2)n1)NCCn1cccc1,test,5,1,1,457872 +pos,POS-C034408,O=C(Cc1nc2ccccc2s1)Nc1c(Cl)cccc1Cl,test,5,1,1,80947 +pos,POS-C034409,O=C(Cc1nnc(-c2ccc3ncccc3c2)o1)NCCc1ccccc1,test,8,1,1,305694 +pos,POS-C034418,O=C(Cn1c(-c2nnco2)cc2ccccc21)NCCc1ccccc1,test,8,1,1,278270 +pos,POS-C034439,O=C(Cn1c(=O)oc2ccccc21)NCC1(N2CCOCC2)CCSCC1,test,5,1,1,267315 +pos,POS-C034457,O=C(Cn1cc(-c2ccccc2)c2ncnc(N3CCCCC3)c21)Nc1ccccc1,test,4,1,1,376773 +pos,POS-C034465,O=C(Cn1cc(S(=O)(=O)Cc2ccccc2Cl)c2ccccc21)NCC1CCCO1,test,8,1,1,335352 +pos,POS-C034466,O=C(Cn1cc(S(=O)(=O)N2CCCC2)ccc1=O)c1ccc(-c2cccc(C(F)(F)F)c2)cc1,test,7,1,1,362829 +pos,POS-C034472,O=C(Cn1ccc2ccccc21)NC(Cc1ccccc1)c1nc2ccccc2[nH]1,test,8,1,1,374470 +pos,POS-C034481,O=C(Cn1cccc(C(F)(F)F)c1=O)NCC1CCCO1,test,5,1,1,451642 +pos,POS-C034482,O=C(Cn1cccc1)N1CC(S(=O)(=O)C2CCCCC2)C1,test,13,1,1,110369 +pos,POS-C034488,O=C(Cn1cccc1)NC1CCC(Oc2ncccn2)CC1,test,5,1,1,519638 +pos,POS-C034506,O=C(Cn1cnc(C2CC2)cc1=O)N1CC(Cn2cc(Cl)cn2)C1,test,5,1,1,133572 +pos,POS-C034511,O=C(Cn1cnc2c(sc3nc(-c4ccccc4)ccc32)c1=O)NCCC1=CCCCC1,test,6,1,1,375971 +pos,POS-C034512,O=C(Cn1cnc2c(sc3ncccc32)c1=O)NCc1ccco1,test,5,1,1,117658 +pos,POS-C034524,O=C(Cn1cnc2ncccc2c1=O)N1CC2CN(c3ccc(C(F)(F)F)cn3)CC2C1,test,8,1,1,306710 +pos,POS-C034545,O=C(Cn1nc(C(=O)N2CCOCC2)c2ccccc21)Nc1ccc(F)cc1F,test,8,1,1,537649 +pos,POS-C034553,O=C(Cn1nc(C(F)(F)F)cc1C1CC1)NN1CCCCC1,test,16,1,1,73141 +pos,POS-C034558,O=C(Cn1nc(Cl)nc1Cl)N(c1ccccc1)c1ccccc1,test,5,1,1,116876 +pos,POS-C034560,O=C(Cn1nc(N2CCOCC2)c2ccccc2c1=O)Nc1ccc(Cl)cc1C(F)(F)F,test,5,1,1,304781 +pos,POS-C034561,O=C(Cn1nc2c(=O)n(-c3cccc(F)c3)ccn2c1=O)NC1CCCCC1,test,5,1,1,252045 +pos,POS-C034565,O=C(Cn1nc2c(cc1=O)CCCC2)N[C@@H](Cc1ccccc1)C(=O)O,test,5,1,1,479735 +pos,POS-C034567,O=C(Cn1nc2ccc(Cl)nn2c1=O)c1ccc(Cl)cc1,test,5,1,1,54198 +pos,POS-C034570,O=C(Cn1nc2n(c1=O)CCCCC2)Nc1cnccc1Oc1ccccc1,test,7,1,1,539048 +pos,POS-C034571,O=C(Cn1nc2ncccn2c1=O)Nc1ccccc1C(F)(F)F,test,5,1,1,55422 +pos,POS-C034587,O=C(Cn1ncn2nc3c(c2c1=O)CCCC3)NCc1ccco1,test,5,1,1,131998 +pos,POS-C034593,O=C(Cn1nnc2ccccc21)N1CC2CN(c3nccc(C(F)(F)F)n3)CC2C1,test,8,1,1,245355 +pos,POS-C034595,O=C(Cn1nnc2ccccc21)NCc1ccc(Oc2cccnc2)c(F)c1,test,8,1,1,275353 +pos,POS-C034598,O=C(Cn1nnc2ccccc2c1=O)NCCC1=CCCCC1,test,5,1,1,181135 +pos,POS-C034604,O=C(Cn1nnnc1-c1ccc(Br)cc1)N(c1ccccc1)c1ccccc1,test,5,1,1,485544 +pos,POS-C034612,O=C(N/N=C/C1CC2CCC1C2)c1sc2cc(F)ccc2c1Cl,test,5,1,1,163276 +pos,POS-C034623,O=C(N/N=C/c1ccc(Cl)cc1)c1ccc(N2C(=O)CSC2c2ccccc2)cc1,test,5,1,1,348034 +pos,POS-C034626,O=C(N/N=C/c1ccc(O)c([N+](=O)[O-])c1)c1cc(O)cc(O)c1,test,5,1,1,56801 +pos,POS-C034634,O=C(N/N=C/c1cccc(F)c1)c1csc2c1CCCC2,test,8,1,1,123597 +pos,POS-C034641,O=C(N/N=C/c1ccncc1)c1ccc(COc2ccccc2Br)cc1,test,5,1,1,275085 +pos,POS-C034649,O=C(N/N=C1\CC2CCC1C2)c1ccccc1Br,test,5,1,1,62559 +pos,POS-C034654,O=C(N1CC(c2nc(-c3ccncc3)no2)C1)C1(c2ccccc2)CCOCC1,test,5,1,1,334600 +pos,POS-C034655,O=C(N1CC(n2nc(-c3cccc(F)c3)ccc2=O)C1)C1(c2ccccc2)CCOCC1,test,8,1,1,550284 +pos,POS-C034658,O=C(N1CCC(Cc2ccccc2)CC1)N1CCOC2(CCCOC2)C1,test,8,1,1,325742 +pos,POS-C034668,O=C(N1CCOCC1)N1CCC(COc2cccc(C(F)(F)F)n2)C1,test,8,1,1,141714 +pos,POS-C034669,O=C(N1CCOCC1)N1CCC2CN(c3ccccn3)CC21,test,8,1,1,149036 +pos,POS-C034672,O=C(N1CCc2ncncc2C1)C1(c2cccs2)CCCC1,test,8,1,1,176624 +pos,POS-C034673,O=C(N1CCn2nc3c(c2C1)CCC3)C1(c2cccs2)CCCC1,test,8,1,1,262600 +pos,POS-C034675,O=C(N1C[C@H]2COC[C@@]2(C(=O)O)C1)C1(C2CC2)CCOCC1,test,5,1,1,152093 +pos,POS-C034678,O=C(N=c1c(Cl)cn(O)cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1,test,13,1,1,521842 +pos,POS-C034700,O=C(NC(=S)Nc1ccccc1O)c1ccccc1OCCOc1ccccc1,test,5,1,1,331706 +pos,POS-C034707,O=C(NC(C(=O)O)c1ccc2c(c1)CCO2)c1noc2c1CCCC2,test,3,1,1,472759 +pos,POS-C034708,O=C(NC(C(=O)O)c1ccccc1)c1ccccc1,test,10,1,1,86440 +pos,POS-C034716,O=C(NC(CO)C(=O)O)c1ccccc1OC(F)F,test,5,1,1,11369 +pos,POS-C034719,O=C(NC(CO)CO)c1nccnc1-c1nc2ccccc2s1,test,8,1,1,88457 +pos,POS-C034721,O=C(NC(CO)Cc1c[nH]c2ccccc12)c1ccc(Cl)cc1,test,5,1,1,528396 +pos,POS-C034740,O=C(NC(Cc1ccccn1)c1ccccc1)N1CCCCC1,test,8,1,1,261673 +pos,POS-C034741,O=C(NC(Cc1cccnc1)C(=O)NC1CCOC1)c1ccccc1,test,8,1,1,256348 +pos,POS-C034744,O=C(NC(c1ccccc1)C(F)F)N1CCn2nc(C3CC3)cc2C1,test,8,1,1,216459 +pos,POS-C034745,O=C(NC(c1ccccc1)C1CC1)c1cc(C2CC2)[nH]n1,test,5,1,1,175204 +pos,POS-C034777,O=C(NC1(CO)CCOC1)c1cc(F)cc2ccoc12,test,8,1,1,61411 +pos,POS-C034792,O=C(NC1CC(=O)N(C2CC2)C1)c1ccc(Br)cc1,test,10,1,1,62588 +pos,POS-C034794,O=C(NC1CC(=O)N(C2CCCCC2)C1)c1ncoc1-c1ccc2c(c1)OCCO2,test,5,1,1,339786 +pos,POS-C034798,O=C(NC1CC(Cn2cccn2)C1)c1cc2ccccn2c1,test,5,1,1,171898 +pos,POS-C034799,O=C(NC1CC(Cn2cccn2)C1)c1ccc(Oc2cccnc2)cc1,test,5,1,1,283065 +pos,POS-C034800,O=C(NC1CC(c2cccc(Cl)c2)C1)c1cc2ccccc2c(=O)[nH]1,test,8,1,1,537372 +pos,POS-C034810,O=C(NC1CC1)C1CCCN1C(=O)NCCc1ccc(OC(F)(F)F)cc1,test,8,1,1,223696 +pos,POS-C034818,O=C(NC1CC1)C1CN(Cc2cccc(C(F)(F)F)c2)CCO1,test,8,1,1,137258 +pos,POS-C034825,O=C(NC1CC1)C1CN(c2ncc(Br)cn2)CCO1,test,5,1,1,27305 +pos,POS-C034831,O=C(NC1CC1)N1CCC(c2noc(C(F)F)n2)CC1,test,5,1,1,505898 +pos,POS-C034863,O=C(NC1CCC2(CCOCC2)CC1)[C@]12CCC[C@H]1NCC2,test,5,1,1,477363 +pos,POS-C034866,O=C(NC1CCCC1)C1CC(=O)N(c2ccc3c(c2)CCN3C(=O)C2CCC2)C1,test,5,1,1,358789 +pos,POS-C034879,O=C(NC1CCCC1)c1nnn(-c2ccc(C(F)(F)F)cc2)n1,test,13,1,2,61131 +pos,POS-C034882,O=C(NC1CCCCC1)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O,test,8,1,1,353434 +pos,POS-C034885,O=C(NC1CCCCC1)C1CCN(c2nccn3nc(-c4cccs4)cc23)CC1,test,8,1,1,342579 +pos,POS-C034886,O=C(NC1CCCCC1)C1CCc2sc(C(=O)N3CCOCC3)cc2C1,test,8,1,1,298937 +pos,POS-C034887,O=C(NC1CCCCC1)N(Cc1ccccc1)CC1CCNCC1,test,5,1,1,540930 +pos,POS-C034894,O=C(NC1CCCCC1)OCC1CN(C2CCCCC2)C(=O)O1,test,5,1,1,526892 +pos,POS-C034898,O=C(NC1CCCCC1)c1ccc2ccnc(N3CCN(c4ccccc4F)CC3)c2c1,test,5,1,1,495888 +pos,POS-C034899,O=C(NC1CCCCC1)c1cn(CC2CC(=O)N(Cc3ccccc3)C2)nn1,test,5,1,1,543593 +pos,POS-C034902,O=C(NC1CCCCC1NC(=O)c1ccco1)c1ccco1,test,17,1,1,517800 +pos,POS-C034910,O=C(NC1CCCCNC1=O)c1ccc(Br)cn1,test,5,1,1,26094 +pos,POS-C034928,O=C(NC1CCCc2ccccc21)c1cc2c(nn1)CCOC2,test,5,1,1,473922 +pos,POS-C034938,O=C(NC1CCN(C(=O)c2ccccc2C(F)(F)F)CC1)C1CCOCC1,test,8,1,1,480146 +pos,POS-C034944,O=C(NC1CCN(C2CCCCC2)C1=O)c1ccnc(-c2ncc[nH]2)c1,test,8,1,1,535222 +pos,POS-C034950,O=C(NC1CCN(CC(F)F)CC1)c1cnc(Oc2ccccc2)cn1,test,8,1,1,216483 +pos,POS-C034959,O=C(NC1CCN(Cc2ccccc2)CC1)C1CC(=O)N(CCc2ccccc2)C1,test,8,1,1,380601 +pos,POS-C034965,O=C(NC1CCN(c2cc(C3CC3)[nH]n2)CC1)c1ccco1,test,5,1,1,519389 +pos,POS-C034967,O=C(NC1CCN(c2cc3c(nn2)CCCC3)CC1)c1cccc2[nH]ccc12,test,8,1,1,339963 +pos,POS-C034986,O=C(NC1CCOC1)c1cc(F)cc2cccnc12,test,8,1,1,59384 +pos,POS-C034992,O=C(NC1CCOCC1)N(Cc1ccoc1)Cc1cccs1,test,5,1,1,142726 +pos,POS-C035004,O=C(NC1CCc2c(Cl)cccc21)N1CCn2cnnc2C1,test,5,1,1,92280 +pos,POS-C035012,O=C(NC1CCc2nnc(Cc3ccccc3)n2C1)C1CC1,test,8,1,1,180736 +pos,POS-C035016,O=C(NC1CN(c2cc(C(F)(F)F)ccn2)C1)c1ccccn1,test,8,1,1,85831 +pos,POS-C035031,O=C(NC1CN2CCC1CC2)C1CCNc2ccccc21,test,8,1,1,470177 +pos,POS-C035036,O=C(NC1CSCC1OC(=O)c1ccccc1)c1ccccc1,test,5,1,1,208232 +pos,POS-C035037,O=C(NC1C[C@@H]2C[C@H]1CN2S(=O)(=O)c1ccc2c(c1)CCCC2)c1cccs1,test,5,1,1,542580 +pos,POS-C035046,O=C(NCC#CCN1CCOCC1)c1cc(-c2ccco2)on1,test,13,1,2,131241 +pos,POS-C035053,O=C(NCC(=O)N1CCC1)C1CC(=O)N(c2ccc(F)cc2)C1,test,5,1,1,517698 +pos,POS-C035063,O=C(NCC(=O)N1CCOCC1)c1csc(Br)c1,test,5,1,1,504363 +pos,POS-C035065,O=C(NCC(=O)N1CCc2ccccc21)N1CCC2(CCO2)CC1,test,5,1,1,228052 +pos,POS-C035068,O=C(NCC(C(=O)O)c1ccccc1)c1ccnc(C2CC2)n1,test,5,1,1,167627 +pos,POS-C035070,O=C(NCC(C(=O)O)c1ccccc1)c1cscn1,test,5,1,1,38605 +pos,POS-C035071,O=C(NCC(CO)Cc1cccnc1)C1Cc2cc(F)ccc2O1,test,8,1,1,473606 +pos,POS-C035075,O=C(NCC(O)(c1ccccc1)C(F)(F)F)c1ccsc1,test,5,1,1,57832 +pos,POS-C035077,O=C(NCC(O)(c1ccccc1)C1CC1)c1ccc2c(c1)OCO2,test,5,1,1,250968 +pos,POS-C035082,O=C(NCC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(N(CCO)C(=O)CO)c1I,test,5,1,1,230573 +pos,POS-C035088,O=C(NCC(O)c1ccoc1)C1(c2cccs2)CCCC1,test,5,1,1,140810 +pos,POS-C035098,O=C(NCC(c1ccco1)N1CCOCC1)NC1CCCCC1,test,16,1,1,196508 +pos,POS-C035108,O=C(NCC(c1ccoc1)N1CCSCC1)c1ccsc1,test,5,1,1,99153 +pos,POS-C035121,O=C(NCC1(C(O)c2ccccc2)CC1)c1cc(F)ccc1N1CCOCC1,test,5,1,1,339096 +pos,POS-C035134,O=C(NCC1(N2CCOCC2)CCC1)c1cc2ccccc2o1,test,8,1,1,224590 +pos,POS-C035137,O=C(NCC1(N2CCOCC2)CCC1)c1noc2c1CCCC2,test,8,1,1,194559 +pos,POS-C035139,O=C(NCC1(N2CCOCC2)CCCCC1)C1COc2ccccc2O1,test,8,1,1,298969 +pos,POS-C035152,O=C(NCC1(O)CCCCC1)c1ccc2ccccc2n1,test,5,1,1,179686 +pos,POS-C035159,O=C(NCC1(O)CCOCC1)c1cccc(Br)c1,test,5,1,1,451801 +pos,POS-C035164,O=C(NCC1(O)CSCCSC1)c1ccc2c(c1)OCO2,test,5,1,1,70508 +pos,POS-C035179,O=C(NCC1(c2ccccc2)CCCC1)c1ccc(Cl)cc1,test,8,1,1,251409 +pos,POS-C035184,O=C(NCC1(c2cccs2)CCCC1)Nc1ccccc1,test,8,1,1,469125 +pos,POS-C035189,O=C(NCC1(c2ccsc2)CC1)c1ccc(F)cc1Cl,test,5,1,1,456089 +pos,POS-C035199,O=C(NCC12CCC(CC1)C2)N1CCC(N2CCCC2)C1,test,8,1,1,197391 +pos,POS-C035200,O=C(NCC1=CCCCC1)NC1CCN(C(=O)C2CC2)CC1,test,5,1,1,196405 +pos,POS-C035205,O=C(NCC1CC(=O)N(c2ccc3c(c2)OCO3)C1)NC1CCCCC1,test,8,1,1,267297 +pos,POS-C035219,O=C(NCC1CCCCC1(F)F)N1CCC(c2cnc[nH]2)CC1,test,8,1,1,152315 +pos,POS-C035241,O=C(NCC1CCCO1)c1cccc(NC(=O)C(c2ccccc2)c2ccccc2)c1,test,5,1,1,385157 +pos,POS-C035244,O=C(NCC1CCCO1)c1ccnc(C(=O)O)c1,test,8,1,1,26791 +pos,POS-C035252,O=C(NCC1CCN(C(=O)c2ccoc2)CC1)c1ccccc1Cl,test,8,1,1,212556 +pos,POS-C035260,O=C(NCC1CCN(CC(F)(F)F)C1)NC1c2ccccc2CC1O,test,8,1,1,469916 +pos,POS-C035264,O=C(NCC1CCN(CC(F)(F)F)C1)c1csc(-c2ccoc2)n1,test,8,1,1,92597 +pos,POS-C035276,O=C(NCC1CCNC1)c1cccc(Cl)c1,test,5,1,1,27401 +pos,POS-C035278,O=C(NCC1CCOCC1)NC1(c2ccccc2)CC1,test,5,1,1,463875 +pos,POS-C035283,O=C(NCC1CNC1)c1sccc1S(=O)(=O)N1CCc2ccccc2C1,test,5,1,1,474732 +pos,POS-C035289,O=C(NCC1COCCO1)c1cnn2cccc(Br)c12,test,5,1,1,41014 +pos,POS-C035314,O=C(NCCC1=CCCC1)N1CCC(c2nc(-c3ccccc3)no2)CC1,test,8,1,1,543252 +pos,POS-C035320,O=C(NCCCCCCCCNC(=O)C(Cl)Cl)C(Cl)Cl,test,5,1,1,32479 +pos,POS-C035327,O=C(NCCCCc1ccc(Cl)s1)C(O)C1(O)CCC1,test,5,1,1,510983 +pos,POS-C035332,O=C(NCCCN1CCC(c2ccccc2)C1)NC1CCCCC1,test,8,1,1,540943 +pos,POS-C035334,O=C(NCCCN1CCCC1=O)c1csc(N2CCN(c3ccc(Cl)cc3)CC2)n1,test,8,1,1,321346 +pos,POS-C035336,O=C(NCCCN1CCOCC1)C1CCc2sc(C(=O)N3CCCCCC3)cc2C1,test,8,1,1,360931 +pos,POS-C035337,O=C(NCCCN1CCOCC1)c1cc(-c2ccccc2)nc2n[nH]c(-c3ccccc3)c12,test,8,1,1,385980 +pos,POS-C035342,O=C(NCCCN1CCOCC1)c1ccccc1Br,test,8,1,1,454843 +pos,POS-C035348,O=C(NCCCNC(=O)c1ccccn1)c1ccc(F)cc1,test,5,1,1,126533 +pos,POS-C035357,O=C(NCCCOC(=O)c1ccccc1)c1ccncc1,test,8,1,1,127154 +pos,POS-C035361,O=C(NCCCc1ccccc1)N(CCc1cccs1)Cc1ccco1,test,8,1,1,317651 +pos,POS-C035365,O=C(NCCCc1ccccc1)NCCC(O)c1ccoc1,test,5,1,1,186917 +pos,POS-C035367,O=C(NCCCc1ccccc1)Nc1cnn(C2CCOCC2)c1,test,5,1,1,476590 +pos,POS-C035378,O=C(NCCCn1ccnc1)c1ccc(-c2ccccc2)cc1,test,8,1,1,479190 +pos,POS-C035387,O=C(NCCCn1nc(-c2ccncc2)ccc1=O)c1ccc2ccccc2c1,test,8,1,1,546851 +pos,POS-C035388,O=C(NCCCn1ncccc1=O)Nc1ccc(Cl)cc1,test,5,1,1,63137 +pos,POS-C035408,O=C(NCCN1CCN(c2ccc(Cl)cc2)CC1)c1ccco1,test,8,1,1,178462 +pos,POS-C035411,O=C(NCCN1CCN(c2ccccn2)CC1)c1cccs1,test,8,1,1,519788 +pos,POS-C035413,O=C(NCCN1CCNCC1)Nc1ccc(Cl)cc1,test,5,1,1,49892 +pos,POS-C035420,O=C(NCCN1CCOCC1)c1cc(S(=O)(=O)C2CCS(=O)(=O)C2)ccc1F,test,5,1,1,470172 +pos,POS-C035423,O=C(NCCN1CCOCC1)c1sc2ccccc2c1Cl,test,8,1,1,95133 +pos,POS-C035431,O=C(NCCNC(=O)N1CCCC1CN1CCCCC1)c1ccccc1Cl,test,8,1,1,299882 +pos,POS-C035432,O=C(NCCNC(=O)N1CCCC1Cc1ccccc1)c1ccco1,test,8,1,1,262013 +pos,POS-C035433,O=C(NCCNC(=O)c1cc2ccccc2o1)c1ccccn1,test,8,1,1,466182 +pos,POS-C035435,O=C(NCCNC(=O)c1ccc(Cl)c(Cl)c1)c1ccncc1,test,8,1,1,85054 +pos,POS-C035436,O=C(NCCNC(=O)c1ccc(Cl)cc1Cl)c1ccco1,test,5,1,1,57107 +pos,POS-C035443,O=C(NCCNC(=O)c1cnccn1)c1ccc2ccccc2c1,test,8,1,1,204681 +pos,POS-C035444,O=C(NCCNS(=O)(=O)c1ccccc1)c1cnccn1,test,5,1,1,451558 +pos,POS-C035447,O=C(NCCNc1ccc(-n2cccn2)nn1)C1CCCCC1,test,16,1,2,520687 +pos,POS-C035458,O=C(NCCOc1ccc(-c2ccc(F)cc2)nn1)c1ccc2ccccc2c1,test,4,1,1,348091 +pos,POS-C035460,O=C(NCCOc1ccc2c(c1)OCO2)c1c(F)cccc1F,test,5,1,1,118957 +pos,POS-C035469,O=C(NCCSCc1c(Cl)cccc1Cl)c1ccco1,test,5,1,1,58732 +pos,POS-C035474,O=C(NCCc1c(F)cccc1F)C1CCCN1C(=O)c1ccccc1,test,8,1,1,281617 +pos,POS-C035481,O=C(NCCc1c[nH]c2ccccc12)C1(c2ccccc2)CCOCC1,test,5,1,1,337479 +pos,POS-C035483,O=C(NCCc1c[nH]c2ccccc12)C1CC(=O)N(c2n[nH]c3ccccc23)C1,test,5,1,1,333004 +pos,POS-C035486,O=C(NCCc1c[nH]c2ccccc12)N1CCCCC1c1ncc[nH]1,test,5,1,1,262746 +pos,POS-C035490,O=C(NCCc1c[nH]c2ccccc12)c1cc(-c2ccccn2)nc2ccccc12,test,8,1,1,373719 +pos,POS-C035496,O=C(NCCc1c[nH]c2ccccc12)c1ccc(Cl)c(N2CCCCS2(=O)=O)c1,test,5,1,1,312341 +pos,POS-C035499,O=C(NCCc1c[nH]c2ccccc12)c1cccc(Nc2ncccn2)c1,test,8,1,1,307464 +pos,POS-C035514,O=C(NCCc1ccc(O)cc1)C(c1ccccc1)n1cccc1,test,8,1,1,282448 +pos,POS-C035515,O=C(NCCc1ccc(O)cc1)C(c1ccccc1)n1cnnn1,test,5,1,1,168804 +pos,POS-C035516,O=C(NCCc1ccc(O)cc1)C1CCC2=Nc3ccc(Br)cc3CN21,test,5,1,1,281097 +pos,POS-C035520,O=C(NCCc1ccc(OC(=O)c2ccco2)cc1)c1ccco1,test,8,1,1,202777 +pos,POS-C035528,O=C(NCCc1cccc(Cl)c1)NCC1CCC1,test,8,1,1,72937 +pos,POS-C035539,O=C(NCCc1ccccc1)NCC1CC(=O)N(c2ccc3c(c2)OCO3)C1,test,7,1,1,315920 +pos,POS-C035540,O=C(NCCc1ccccc1)NCCC(O)c1ccsc1,test,5,1,1,142314 +pos,POS-C035562,O=C(NCCc1ccncc1)N1CC(CC2CC2)C1,test,5,1,1,108163 +pos,POS-C035568,O=C(NCCc1ccncc1)c1cnc(OC2CCOC2)c(Cl)c1,test,16,1,2,170218 +pos,POS-C035573,O=C(NCCc1cnc(C2CC2)nc1)N1CCc2c(F)ccc(F)c2C1,test,8,1,1,251592 +pos,POS-C035577,O=C(NCCc1cncnc1)C1(c2cccs2)CCCC1,test,8,1,1,139705 +pos,POS-C035586,O=C(NCCc1csc(-c2ccccc2)n1)C(c1ccccc1)c1ccccc1,test,8,1,1,374448 +pos,POS-C035588,O=C(NCCc1csc(-c2ccccc2)n1)c1ccc(F)cn1,test,8,1,1,521963 +pos,POS-C035600,O=C(NCCc1ncc(C(F)(F)F)cc1Cl)c1ccccc1C(F)(F)F,test,5,1,1,116311 +pos,POS-C035603,O=C(NCCc1nnc2ccccn12)Nc1cccc2ccccc12,test,8,1,1,243928 +pos,POS-C035605,O=C(NCCn1cc(-c2cccnc2)cn1)C(c1ccccc1)c1ccccc1,test,8,1,1,363892 +pos,POS-C035623,O=C(NCCn1ccc2ccccc21)Nc1c[nH]c2ccccc12,test,8,1,1,246912 +pos,POS-C035624,O=C(NCCn1ccc2ccoc2c1=O)c1ccc2nccnc2c1,test,5,1,1,200740 +pos,POS-C035626,O=C(NCCn1cccc1)c1[nH]nc2c1COc1ccccc1-2,test,8,1,1,467035 +pos,POS-C035631,O=C(NCCn1ccnc1)N1CCCC(CO)C1,test,5,1,1,32581 +pos,POS-C035640,O=C(NCCn1nc(-c2ccccc2)ccc1=O)c1cc(-c2ccccc2)n[nH]1,test,8,1,1,489262 +pos,POS-C035642,O=C(NCCn1nc(-c2cnccn2)cc1C1CC1)NCc1ccc(Cl)cc1,test,5,1,1,482570 +pos,POS-C035646,O=C(NCCn1nc(C(F)(F)F)ccc1=O)C1CCOCC1,test,8,1,1,45130 +pos,POS-C035647,O=C(NCCn1nc(C(F)(F)F)ccc1=O)Nc1ccccc1,test,5,1,1,509402 +pos,POS-C035648,O=C(NCCn1nc(C(F)(F)F)ccc1=O)c1ccc(N2CCCCC2)nn1,test,5,1,1,174638 +pos,POS-C035654,O=C(NCCn1ncc2c(N3CCCCCC3)ncnc21)C1(c2cccs2)CCCC1,test,5,1,1,359378 +pos,POS-C035659,O=C(NCCn1nccn1)NC(c1ccccc1)c1ccccc1,test,5,1,1,214737 +pos,POS-C035662,O=C(NCCn1nnc2ccccc2c1=O)c1ccc2ncccc2c1,test,8,1,1,240611 +pos,POS-C035666,O=C(NC[C@@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1cc(Cl)c(Cl)s1,test,5,1,1,242590 +pos,POS-C035676,O=C(NCc1c(F)cc(F)cc1F)c1cn2c(c(O)c1=O)C(=O)N1[C@H]3CC[C@H](C3)O[C@@H]1C2,test,8,1,1,305087 +pos,POS-C035682,O=C(NCc1cc(-c2ccco2)cs1)Nc1ccccc1Cl,test,5,1,1,118557 +pos,POS-C035690,O=C(NCc1ccc(-c2ccccc2)cc1)C1CC(O)CN1C(=O)c1ccc(F)cc1,test,5,1,1,374965 +pos,POS-C035692,O=C(NCc1ccc(-c2ccco2)nc1)c1cccc(C(F)(F)F)c1,test,6,1,1,198968 +pos,POS-C035700,O=C(NCc1ccc(-c2cnc[nH]2)cc1)C1CC12CCCC2,test,8,1,1,220743 +pos,POS-C035705,O=C(NCc1ccc(Br)cc1)c1cc(C2CC2)ncn1,test,5,1,1,86547 +pos,POS-C035715,O=C(NCc1ccc(Cl)cc1)N1CCN(Cc2ccccc2)CC1,test,5,1,1,534650 +pos,POS-C035717,O=C(NCc1ccc(Cl)cc1)NC1CCN(Cc2ccsc2)C1,test,8,1,1,178668 +pos,POS-C035721,O=C(NCc1ccc(Cl)cc1)NCc1cc(-c2ccoc2)cs1,test,8,1,1,161143 +pos,POS-C035723,O=C(NCc1ccc(Cl)cc1)NCc1ccc(-c2ccsc2)o1,test,5,1,1,161151 +pos,POS-C035725,O=C(NCc1ccc(Cl)cc1)c1ccc2nc(C3CC3)cn2n1,test,8,1,1,161393 +pos,POS-C035730,O=C(NCc1ccc(F)c(Cl)c1)C1CCN(c2nnc3ccccn23)CC1,test,8,1,1,248131 +pos,POS-C035737,O=C(NCc1ccc(F)cc1)N1CCC(c2cccs2)CC1,test,8,1,1,174842 +pos,POS-C035746,O=C(NCc1ccc(F)cc1)c1ccnc(OC2CCCC2)c1,test,8,1,1,213137 +pos,POS-C035747,O=C(NCc1ccc(F)cc1)c1cnc(-c2ccccc2)[nH]c1=O,test,5,1,1,200161 +pos,POS-C035753,O=C(NCc1ccc(N2CCCC2=O)cc1)C1CCn2cncc2C1,test,8,1,1,259881 +pos,POS-C035762,O=C(NCc1ccc(Oc2cccnc2)c(F)c1)NCC(O)c1ccc(F)cc1,test,8,1,1,306578 +pos,POS-C035764,O=C(NCc1ccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)c1cnc2[nH]ncc2c1,test,5,1,1,485521 +pos,POS-C035766,O=C(NCc1ccc2c(c1)CCCN2C(=O)C1CCC1)c1cc(F)ccc1Cl,test,8,1,1,333293 +pos,POS-C035773,O=C(NCc1ccc2c(c1)OCO2)C1CCCN(c2nnc3c(Cl)cccn23)C1,test,8,1,1,281549 +pos,POS-C035776,O=C(NCc1ccc2c(c1)OCO2)N1CCCC(Oc2ncc(F)cn2)C1,test,8,1,1,529563 +pos,POS-C035787,O=C(NCc1cccc(C(F)(F)F)c1)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1,test,5,1,1,279637 +pos,POS-C035797,O=C(NCc1cccc(Cl)c1)c1cccn1-c1cccnc1,test,8,1,1,465742 +pos,POS-C035802,O=C(NCc1cccc(N2CCCC2=O)c1)N1CCCC(CO)C1,test,8,1,1,233221 +pos,POS-C035804,O=C(NCc1cccc(O)c1)C1CCN(c2cnccn2)CC1,test,5,1,1,180900 +pos,POS-C035805,O=C(NCc1cccc(O)c1)NC1CCN(C(=O)C2CC2)CC1,test,5,1,1,190092 +pos,POS-C035810,O=C(NCc1cccc2ccccc12)N1CC(n2nccn2)C1,test,5,1,1,523237 +pos,POS-C035825,O=C(NCc1ccccc1)N1CCN(Cc2nc3cc(Cl)ccc3o2)CC1,test,5,1,1,284161 +pos,POS-C035828,O=C(NCc1ccccc1)NC1Cc2ccccc2C1,test,8,1,1,171306 +pos,POS-C035829,O=C(NCc1ccccc1)NC1c2ccccc2CSc2ccccc21,test,5,1,1,489384 +pos,POS-C035832,O=C(NCc1ccccc1)NCC(c1ccsc1)N1CCCC1,test,8,1,1,228869 +pos,POS-C035835,O=C(NCc1ccccc1)Nc1ccc2onc(CN3CCOCC3)c2c1,test,5,1,1,287792 +pos,POS-C035854,O=C(NCc1ccccc1Cl)c1ccc(N2CCCC2)nn1,test,6,1,1,129785 +pos,POS-C035855,O=C(NCc1ccccc1Cl)c1nnn(-c2ccccc2)n1,test,5,1,1,83418 +pos,POS-C035856,O=C(NCc1ccccc1Cn1cncn1)Nc1cn[nH]c1-c1nccs1,test,5,1,1,522888 +pos,POS-C035864,O=C(NCc1ccccn1)c1ccc(=O)n(Cc2ccccc2)n1,test,8,1,1,204719 +pos,POS-C035870,O=C(NCc1cccnc1)C1CC(=O)N(c2ccc(Cl)c(F)c2)C1,test,5,1,1,161050 +pos,POS-C035892,O=C(NCc1ccco1)C1CCCN1c1ccnc2c(F)cccc12,test,7,1,1,245632 +pos,POS-C035893,O=C(NCc1ccco1)N1CCCC(OCc2nc(C3CC3)no2)C1,test,5,1,1,525996 +pos,POS-C035895,O=C(NCc1ccco1)c1cc(C2CCN(C(=O)c3cccc(C(F)(F)F)c3)CC2)[nH]n1,test,5,1,1,489575 +pos,POS-C035896,O=C(NCc1ccco1)c1ccc(-c2ccc(Cl)c(Cl)c2)o1,test,5,1,1,460664 +pos,POS-C035901,O=C(NCc1ccco1)c1cccc(Nc2c(-c3ccccc3)nc3cnccn23)c1,test,8,1,1,548531 +pos,POS-C035903,O=C(NCc1ccco1)c1cccc2c(Br)cccc12,test,5,1,1,116832 +pos,POS-C035908,O=C(NCc1cccs1)N(Cc1ccco1)C1CCOCC1,test,8,1,1,142674 +pos,POS-C035915,O=C(NCc1cccs1)NCC1Cc2ccccc2CO1,test,5,1,1,134827 +pos,POS-C035919,O=C(NCc1cccs1)c1cc2nc(-c3ccco3)cc(C(F)(F)Cl)n2n1,test,5,1,1,155949 +pos,POS-C035922,O=C(NCc1ccn(C2CCCC2)n1)c1cncnc1,test,5,1,1,69638 +pos,POS-C035924,O=C(NCc1ccnc(-c2ccco2)c1)NCc1cccs1,test,8,1,1,124148 +pos,POS-C035926,O=C(NCc1ccnc(-c2ccco2)c1)c1ccc(Cl)s1,test,7,1,1,82281 +pos,POS-C035932,O=C(NCc1ccnc(-n2ccnc2)c1)c1cncc2ccccc12,test,6,1,1,240505 +pos,POS-C035936,O=C(NCc1ccnc(N2CCOCC2)c1)C1CC1,test,8,1,1,73425 +pos,POS-C035945,O=C(NCc1ccsc1)C1c2ccccc2Oc2ccccc21,test,8,1,1,477941 +pos,POS-C035952,O=C(NCc1cn(CCO)c(=O)[nH]c1=O)c1ccc2c(c1)CCCC2,test,5,1,1,221590 +pos,POS-C035957,O=C(NCc1cnc2n1CCCC2)C1CCCN1C(=O)c1ccc(Br)cc1,test,5,1,1,288651 +pos,POS-C035958,O=C(NCc1cnc[nH]1)c1cc(-c2ccccc2)no1,test,5,1,1,58192 +pos,POS-C035968,O=C(NCc1cnn2ccccc12)C1(c2cccs2)CCCC1,test,8,1,1,214303 +pos,POS-C035989,O=C(NCc1nc2ncccc2[nH]1)c1csc(C2CCCO2)n1,test,5,1,1,91255 +pos,POS-C036014,O=C(NCc1nnc2cc(C(F)(F)F)ccn12)N1CCOCC1,test,8,1,1,41634 +pos,POS-C036024,O=C(NCc1nnnn1C1CCCCC1)c1c(F)cccc1F,test,5,1,1,95533 +pos,POS-C036029,O=C(NCc1noc2c1CCCC2)NC1CCCN(Cc2ccc(F)cc2F)C1=O,test,8,1,1,317041 +pos,POS-C036047,O=C(NNC1CC(=O)N(c2ccc(F)c(Cl)c2)C1=O)c1ccncc1,test,5,1,1,116952 +pos,POS-C036048,O=C(NNS(=O)(=O)c1ccccc1)c1cc(-c2ccnnc2)ccc1F,test,5,1,1,157921 +pos,POS-C036074,O=C(NOCc1cccnc1)C1CCCc2cn[nH]c21,test,5,1,1,510086 +pos,POS-C036075,O=C(NOCc1cccnc1)C1CCS(=O)(=O)c2ccccc21,test,5,1,1,127656 +pos,POS-C036080,O=C(NS(=O)(=O)CC1CCCCC1)C1CCCC1C(F)F,test,5,1,1,78575 +pos,POS-C036088,O=C(NS(=O)(=O)c1cccc2ncccc12)C1CC1,test,5,1,1,38610 +pos,POS-C036091,O=C(N[C@@H](C(=O)O)c1ccccc1)c1ccccc1,test,5,1,1,86455 +pos,POS-C036105,O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1cc(-c2ccccn2)nc2ccccc12,test,8,1,1,362016 +pos,POS-C036106,O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1cc2ccccc2[nH]1,test,5,1,1,204107 +pos,POS-C036111,O=C(N[C@@H](c1ccccc1)[C@@H](NC(=O)c1ccccn1)c1ccccc1)c1ccccn1,test,8,1,1,383688 +pos,POS-C036122,O=C(N[C@@H]1CC(Cn2cccn2)C[C@H]1O)c1cnc2c(c1)CCCO2,test,5,1,1,225752 +pos,POS-C036123,O=C(N[C@@H]1CC(Cn2ccnc2)C[C@H]1O)c1cc2c(cn1)CCCC2,test,8,1,1,265054 +pos,POS-C036124,O=C(N[C@@H]1CC(Cn2ccnc2)C[C@H]1O)c1ccc2ccccc2c1,test,8,1,1,284814 +pos,POS-C036126,O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)CN(CC(F)(F)F)C1=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1,test,8,1,1,385717 +pos,POS-C036141,O=C(N[C@H](Cc1ccccc1)C(=O)Nc1nccs1)C1COc2ccccc2O1,test,8,1,1,307373 +pos,POS-C036152,O=C(N[C@H]1CS[C@@H](C(=O)O)C1)C1CCN(C(=O)N2CCCC2)CC1,test,5,1,1,153633 +pos,POS-C036156,O=C(Nc1[nH]c(=O)ncc1I)c1ccccc1,test,8,1,1,504881 +pos,POS-C036159,O=C(Nc1c(Cl)ccc2nsnc12)c1ccc2c(c1)OCCO2,test,8,1,1,81029 +pos,POS-C036162,O=C(Nc1c(F)cccc1F)N1CCN(Cc2nnnn2-c2ccc(Cl)cc2)CC1,test,7,1,1,244728 +pos,POS-C036167,O=C(Nc1cc(-c2cccc(Cl)c2)on1)NC1CCC(O)CC1,test,5,1,1,462452 +pos,POS-C036178,O=C(Nc1cc(C(=O)N2CCCC2)ccc1N1CCCC1)C1CCCCC1,test,8,1,1,345684 +pos,POS-C036188,O=C(Nc1cc(C2CCCC2)[nH]n1)c1cc(O)ccc1Cl,test,5,1,1,92040 +pos,POS-C036192,O=C(Nc1cc(Cl)cc2c1[nH]c1cnccc12)c1cccnc1,test,8,1,1,156022 +pos,POS-C036204,O=C(Nc1cc(F)cc(F)c1)N1CCN(c2ncccc2F)CC1,test,5,1,1,123248 +pos,POS-C036214,O=C(Nc1cc2c3c(c1)CCC(=O)N3CCC2)c1ccccc1Br,test,5,1,1,242375 +pos,POS-C036218,O=C(Nc1cc2n(n1)CCCC2)N1CCC(OC2CCOC2)CC1,test,8,1,1,195913 +pos,POS-C036231,O=C(Nc1ccc(-c2nc3ccccc3s2)cc1)C1=COCCO1,test,8,1,1,200369 +pos,POS-C036235,O=C(Nc1ccc(-c2nn3cnnc3s2)cc1)c1cccs1,test,5,1,1,80804 +pos,POS-C036240,O=C(Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1)c1ccncc1F,test,4,1,1,198058 +pos,POS-C036251,O=C(Nc1ccc(C(=O)N2CCCC2)cc1)Nc1cccc(Cl)c1,test,8,1,1,208924 +pos,POS-C036256,O=C(Nc1ccc(C(=O)O)cc1)NC1CC1,test,8,1,1,13331 +pos,POS-C036267,O=C(Nc1ccc(CC(=O)N2CCCC2)cc1)c1cccc(F)c1,test,8,1,1,478975 +pos,POS-C036271,O=C(Nc1ccc(CN2CCOCC2)cc1)c1ccc(-c2cccc(Cl)c2)o1,test,5,1,1,332314 +pos,POS-C036275,O=C(Nc1ccc(Cc2ccncc2)cc1)c1ccccc1O,test,8,1,1,241560 +pos,POS-C036286,O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCNCC2)c1O)Nc1cccc(F)c1Cl,test,5,1,1,166002 +pos,POS-C036289,O=C(Nc1ccc(Cl)cc1)C1CN(C(=O)c2cccc(-c3ccco3)c2)CC(F)(F)C1,test,5,1,1,348332 +pos,POS-C036292,O=C(Nc1ccc(Cl)cc1)N1CCN(c2cccc3[nH]ccc23)CC1,test,5,1,1,478705 +pos,POS-C036299,O=C(Nc1ccc(Cl)cc1)Nc1ccccc1SCc1cc(=O)[nH]c(=O)[nH]1,test,5,1,1,527496 +pos,POS-C036301,O=C(Nc1ccc(Cl)cc1)c1cc2ccccc2cc1OP(=O)(O)O,test,8,1,1,157554 +pos,POS-C036306,O=C(Nc1ccc(Cl)cc1Cl)c1cc2n(n1)CCCO2,test,5,1,1,36393 +pos,POS-C036311,O=C(Nc1ccc(Cl)nc1)C(Cc1ccccc1)n1cccc1,test,5,1,1,203146 +pos,POS-C036313,O=C(Nc1ccc(Cn2ccnc2)cc1)c1cccc(Cn2ccnc2)c1,test,5,1,1,307454 +pos,POS-C036318,O=C(Nc1ccc(F)c(F)c1F)NC12CC3CC(CC(C3)C1)C2,test,5,1,1,174396 +pos,POS-C036325,O=C(Nc1ccc(F)cc1F)N1CCC(n2cnc3cc(Cl)ccc3c2=O)CC1,test,5,1,1,276098 +pos,POS-C036326,O=C(Nc1ccc(F)cc1F)[C@H](NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1,test,8,1,1,347556 +pos,POS-C036331,O=C(Nc1ccc(I)cn1)c1cccnc1,test,8,1,1,20140 +pos,POS-C036340,O=C(Nc1ccc(N2CCN(c3ccccc3)C2=O)nc1)c1cc(F)cc(F)c1,test,4,1,1,303397 +pos,POS-C036355,O=C(Nc1ccc(OC(F)F)cc1)NC1CC(=O)N(c2ccc3c(c2)OCCO3)C1,test,8,1,1,279493 +pos,POS-C036357,O=C(Nc1ccc(OC(F)F)cc1F)c1cccc(Nc2ncccn2)c1,test,8,1,1,198984 +pos,POS-C036361,O=C(Nc1ccc(OCC2CCCO2)cc1)c1cccs1,test,8,1,1,132658 +pos,POS-C036364,O=C(Nc1ccc(Oc2ccc(F)cc2)nc1)N1CCN2CCOCC2C1,test,8,1,1,255457 +pos,POS-C036377,O=C(Nc1ccc(SCc2ccccc2F)nn1)c1ccco1,test,8,1,1,117381 +pos,POS-C036382,O=C(Nc1ccc2[nH]nc(-c3ccncc3)c2c1)[C@@H]1CCN(CC(=O)N2CCN(c3ccc(-c4ncccn4)cc3)CC2)C1,test,5,1,1,412443 +pos,POS-C036384,O=C(Nc1ccc2[nH]ncc2c1)C1CCn2c(cnc2C2CCCCC2)C1,test,5,1,1,320455 +pos,POS-C036398,O=C(Nc1ccc2c(c1)CN(C(=O)c1ccco1)CC2)C1CC1,test,8,1,1,210398 +pos,POS-C036400,O=C(Nc1ccc2c(c1)COC2)c1coc(C2CCOCC2)n1,test,5,1,1,171608 +pos,POS-C036410,O=C(Nc1ccc2c(c1)OCCO2)Nc1cccc2ccccc12,test,8,1,1,241725 +pos,POS-C036414,O=C(Nc1ccc2c(c1)OCCO2)c1cccn(Cc2c(F)cccc2Cl)c1=O,test,5,1,1,303267 +pos,POS-C036417,O=C(Nc1ccc2c(c1)OCO2)N1CC(c2nc(C3CC3)no2)C1,test,8,1,1,128528 +pos,POS-C036420,O=C(Nc1ccc2c(c1)OCO2)N1CCOC(c2ccccc2)C1,test,5,1,1,210970 +pos,POS-C036430,O=C(Nc1ccc2n[nH]nc2c1)C1CC(=O)N(C2CCCC2)C1,test,5,1,1,139961 +pos,POS-C036432,O=C(Nc1ccc2nc(-c3ccccc3)oc2c1)c1ccccc1,test,6,1,1,537105 +pos,POS-C036437,O=C(Nc1ccc2ncn(C3CC3)c(=O)c2c1)c1cccnc1,test,8,1,1,159994 +pos,POS-C036447,O=C(Nc1cccc(-c2ccn[nH]2)c1)c1ncnc2c1CCCC2,test,8,1,1,528825 +pos,POS-C036457,O=C(Nc1cccc(C(=O)N2CCCC2)c1)c1ccco1,test,8,1,1,127102 +pos,POS-C036459,O=C(Nc1cccc(C(=O)N2CCCCC2)c1)c1ccncc1,test,8,1,1,473877 +pos,POS-C036460,O=C(Nc1cccc(C(=O)N2CCC[C@@H](CN3CCOCC3)C2)c1)c1ccc2nc[nH]c2c1,test,5,1,1,379631 +pos,POS-C036471,O=C(Nc1cccc(Cl)c1)C1C2CCCCC21,test,5,1,1,509893 +pos,POS-C036480,O=C(Nc1cccc(Cl)c1N1CCCC1)c1cccnc1Cl,test,8,1,1,516195 +pos,POS-C036484,O=C(Nc1cccc(Cn2cncn2)c1)N1CCCC(N2CCCC2)C1,test,8,1,1,269435 +pos,POS-C036490,O=C(Nc1cccc(N2CCCC2=O)c1)c1ccc(C(F)(F)F)cc1,test,8,1,1,201651 +pos,POS-C036498,O=C(Nc1cccc(NCc2ccncc2)c1)c1ccccc1Cl,test,16,1,1,240907 +pos,POS-C036518,O=C(Nc1cccc2ncccc12)c1ccc(Br)o1,test,8,1,1,80360 +pos,POS-C036524,O=C(Nc1ccccc1)C(O)C(O)C(=O)Nc1ccccc1,test,5,1,1,127620 +pos,POS-C036526,O=C(Nc1ccccc1)C1CCN(S(=O)(=O)c2cccc(F)c2F)CC1,test,5,1,1,209243 +pos,POS-C036529,O=C(Nc1ccccc1)N1CCCN(C2CCSCC2)CC1,test,5,1,1,194843 +pos,POS-C036551,O=C(Nc1ccccc1)c1ccccc1O,test,5,1,1,37408 +pos,POS-C036557,O=C(Nc1ccccc1-c1cn2c(n1)SCC2)c1ccco1,test,8,1,1,119374 +pos,POS-C036583,O=C(Nc1ccccc1COC(=O)c1ccco1)c1ccco1,test,5,1,1,158360 +pos,POS-C036603,O=C(Nc1ccccc1N1CCCCC1)c1cc2ccccc2o1,test,5,1,1,282415 +pos,POS-C036612,O=C(Nc1ccccc1OCC1CCCO1)NC1CCCCC1,test,5,1,1,477195 +pos,POS-C036618,O=C(Nc1cccn(CC(F)(F)F)c1=O)N1CCOC(Cc2ccccc2)C1,test,5,1,1,251734 +pos,POS-C036624,O=C(Nc1cccn2ncnc12)c1ccccc1C(F)(F)F,test,8,1,1,455773 +pos,POS-C036631,O=C(Nc1cccnc1)c1cc(C(=O)c2c(F)cccc2Br)c[nH]1,test,15,1,1,155831 +pos,POS-C036643,O=C(Nc1cccs1)N(Cc1cnc2ccccn12)C1CC1,test,13,1,1,128585 +pos,POS-C036647,O=C(Nc1cccs1)N1CCn2cccc2C1c1ccncc1,test,5,1,1,165459 +pos,POS-C036648,O=C(Nc1ccn(-c2ncccc2Cl)n1)C1CCCN1C(=O)c1ccncc1,test,5,1,1,243038 +pos,POS-C036652,O=C(Nc1ccn(CC(=O)N2CCOCC2)n1)c1ccccc1CCC(F)(F)F,test,8,1,1,255135 +pos,POS-C036655,O=C(Nc1ccn(Cc2ccc(Cl)cc2)n1)c1cccc(F)c1,test,8,1,1,157232 +pos,POS-C036661,O=C(Nc1ccnc(N2CCCCC2)c1)N1CCCC1,test,8,1,1,110923 +pos,POS-C036672,O=C(Nc1ccncc1)N1CCCCC1c1ccccc1,test,8,1,1,175233 +pos,POS-C036673,O=C(Nc1ccncc1)[C@H]1C[C@H]1C(=O)O,test,8,1,1,592 +pos,POS-C036678,O=C(Nc1ccncc1)c1cnn(-c2ccccc2F)c1C(F)(F)F,test,8,1,1,460622 +pos,POS-C036680,O=C(Nc1ccnn1-c1ccc(F)cc1)NC1CC(C(=O)O)C1,test,5,1,1,90169 +pos,POS-C036684,O=C(Nc1cn[nH]c1-c1ccccn1)c1ccn(-c2ccc(Br)cc2)n1,test,8,1,1,198637 +pos,POS-C036696,O=C(Nc1cnc(-c2ccncc2F)c(-c2cccnc2)n1)C1CC1,test,8,1,1,200184 +pos,POS-C036698,O=C(Nc1cnc(N2CCCC2)nc1)c1cc(F)cc(F)c1,test,6,1,1,512790 +pos,POS-C036704,O=C(Nc1cnc2c(c1)CCCC2)N1CCC(F)(F)C(CO)C1,test,8,1,1,144922 +pos,POS-C036706,O=C(Nc1cnc2c(c1)COCC2)c1cccc(C2CCOC2)c1,test,8,1,1,252533 +pos,POS-C036722,O=C(Nc1cnn(CC2CC2)c1)N1CC(O)C2(CC2)C1,test,5,1,1,75710 +pos,POS-C036728,O=C(Nc1cnn(CC2CCCO2)c1)c1cn(-c2ccccc2)nn1,test,8,1,1,173325 +pos,POS-C036732,O=C(Nc1cnn(CCN2CCOCC2)c1)c1cc(C2CC2)on1,test,8,1,1,146765 +pos,POS-C036734,O=C(Nc1cnn(Cc2ccc(Cl)c(Cl)c2)c1)C1CCCO1,test,8,1,1,89110 +pos,POS-C036739,O=C(Nc1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12)N1CC[C@H](O)C1,test,29,1,1,312462 +pos,POS-C036753,O=C(Nc1nc(-c2ccc3c(c2)OCCO3)cs1)C1CC1,test,8,1,1,88008 +pos,POS-C036762,O=C(Nc1nc(C2CC2)cs1)NC1CCN(c2nccs2)CC1,test,5,1,1,104377 +pos,POS-C036771,O=C(Nc1nc(Cc2ccc(F)cc2)no1)N1CCCC1,test,8,1,1,63814 +pos,POS-C036789,O=C(Nc1nc2ccc3scnc3c2s1)c1ccc2ccccc2c1,test,4,1,1,477525 +pos,POS-C036798,O=C(Nc1nc2ccccc2s1)c1ccccc1C(F)(F)F,test,5,1,1,460558 +pos,POS-C036800,O=C(Nc1ncc(-c2cc(C(F)F)nn2-c2c(Cl)cccc2Cl)s1)C1CC1,test,5,1,1,156337 +pos,POS-C036803,O=C(Nc1ncc(Cc2cccc(F)c2)s1)N1CCOCC1,test,8,1,1,513315 +pos,POS-C036807,O=C(Nc1ncc(Oc2ccccc2)cn1)C1CCCCO1,test,8,1,1,130943 +pos,POS-C036812,O=C(Nc1nccs1)C1C2CC3C(OC(=O)C31)C2Br,test,5,1,1,449044 +pos,POS-C036822,O=C(Nc1nccs1)c1sc2cc(Cl)ccc2c1Cl,test,8,1,1,34265 +pos,POS-C036825,O=C(Nc1nn(-c2ccc(F)cc2)c2c1CCC2)C1CCOCC1,test,8,1,1,216696 +pos,POS-C036831,O=C(Nc1nnc(C(F)(F)F)s1)N1CCC(CO)CC1,test,5,1,1,3147 +pos,POS-C036832,O=C(Nc1nnc(C2CCCCC2)s1)c1ccc(Cl)cc1,test,5,1,1,92226 +pos,POS-C036863,O=C(O)C(=O)Nc1sc2c(c1C(=O)O)CCNC2,test,15,1,1,663 +pos,POS-C036873,O=C(O)C(Cc1ccccc1)Nc1ncnc2ccccc12,test,6,1,1,162146 +pos,POS-C036874,O=C(O)C(Cc1cnc[nH]1)N1C(=O)c2ccccc2C1=O,test,8,1,1,56778 +pos,POS-C036876,O=C(O)C(NCc1ccccc1)c1c[nH]c2ccccc12,test,5,1,1,164480 +pos,POS-C036885,O=C(O)C(c1ccccc1F)N1CCCC(n2cncn2)C1,test,8,1,1,95839 +pos,POS-C036890,O=C(O)C1(C(=O)N2CCOC(c3cccc(OC(F)F)c3)C2)CC1,test,5,1,1,130195 +pos,POS-C036906,O=C(O)C1(c2nccc3ccccc23)CC1,test,8,1,1,37358 +pos,POS-C036910,O=C(O)C12CCCN1CCC2,test,8,1,1,435958 +pos,POS-C036925,O=C(O)C1C=CC(NS(=O)(=O)c2ccc3c(c2)OCCO3)C1,test,5,1,1,65013 +pos,POS-C036926,O=C(O)C1CC(=O)N(C2CCCC2)C1,test,9,1,1,447155 +pos,POS-C036940,O=C(O)C1CC(=O)N(c2ccc(F)cc2F)C1,test,8,1,1,20656 +pos,POS-C036955,O=C(O)C1CC1C(=O)Nc1ccc2ncccc2c1,test,8,1,1,453525 +pos,POS-C036959,O=C(O)C1CC2CCCCC2N1C(=O)c1cscn1,test,8,1,1,451909 +pos,POS-C036967,O=C(O)C1CCC(=O)N(c2cccc(F)c2)C1,test,8,1,1,23862 +pos,POS-C036983,O=C(O)C1CCCC(C(=O)NCC2(CO)CC2)C1,test,5,1,1,52555 +pos,POS-C036991,O=C(O)C1CCCCC1c1nc2ccccc2[nH]1,test,8,1,1,66363 +pos,POS-C036993,O=C(O)C1CCCCCN1,test,8,1,1,501271 +pos,POS-C037019,O=C(O)C1CCCN(C(=O)c2ccc(-c3ccccc3Cl)o2)C1,test,5,1,1,163721 +pos,POS-C037020,O=C(O)C1CCCN(C(=O)c2ccc(Cl)cc2)C1,test,8,1,1,41365 +pos,POS-C037041,O=C(O)C1CCCN(c2ncccc2Cl)C1,test,8,1,1,14056 +pos,POS-C037050,O=C(O)C1CCCN1C(=O)c1ccc(-c2cncnc2)cc1,test,5,1,1,124310 +pos,POS-C037060,O=C(O)C1CCCN1S(=O)(=O)c1ccc(F)cc1,test,5,1,1,12897 +pos,POS-C037062,O=C(O)C1CCCN1S(=O)(=O)c1ccccc1F,test,5,1,1,12902 +pos,POS-C037079,O=C(O)C1CCN(C(=O)N2CCCC2)CC1,test,8,1,1,448445 +pos,POS-C037087,O=C(O)C1CCN(C(=O)c2ccc(NC(=O)C3CCCOC3)cc2)CC1,test,8,1,1,264490 +pos,POS-C037088,O=C(O)C1CCN(C(=O)c2ccc(Oc3ccccc3)o2)CC1,test,5,1,1,523435 +pos,POS-C037102,O=C(O)C1CCN(c2ccccc2Cl)C1,test,8,1,1,12631 +pos,POS-C037111,O=C(O)C1CCN1S(=O)(=O)c1ccccc1,test,5,1,1,2253 +pos,POS-C037112,O=C(O)C1CCNC1c1ccccc1,test,8,1,1,14710 +pos,POS-C037114,O=C(O)C1CCNc2ccccc21,test,8,1,1,1710 +pos,POS-C037128,O=C(O)C1CN(C(=O)OCc2ccccc2)CCN1,test,8,1,1,45707 +pos,POS-C037130,O=C(O)C1CN(CC(F)F)C1,test,8,1,1,430951 +pos,POS-C037132,O=C(O)C1CN(S(=O)(=O)c2c[nH]c3ncccc23)CCC1(F)F,test,5,1,1,451260 +pos,POS-C037136,O=C(O)C1CNc2ccc(F)cc2C1,test,8,1,1,220 +pos,POS-C037138,O=C(O)C1COCCN1C(=O)CCc1cccnc1,test,5,1,1,45597 +pos,POS-C037144,O=C(O)C1CSc2cnnn2C1,test,8,1,1,500993 +pos,POS-C037163,O=C(O)CC(NC(=O)c1ccc2cc[nH]c2c1)c1cccs1,test,5,1,1,121093 +pos,POS-C037165,O=C(O)CC(NS(=O)(=O)c1cccnc1)c1cccc(Cl)c1,test,8,1,1,58956 +pos,POS-C037168,O=C(O)CC1(CC(=O)Nc2ccc(C(F)(F)F)cc2)CCCC1,test,5,1,1,134133 +pos,POS-C037170,O=C(O)CC1(Cn2cnnn2)CCCCC1,test,5,1,1,5367 +pos,POS-C037173,O=C(O)CC1=NN(c2cccc(Cl)c2)C(=O)C1,test,8,1,1,20603 +pos,POS-C037180,O=C(O)CC1C(=O)Nc2ccccc21,test,5,1,1,9847 +pos,POS-C037181,O=C(O)CC1CC(C(=O)c2ccccc2)=C2SCCN2C1=O,test,10,1,1,125252 +pos,POS-C037182,O=C(O)CC1CCC(=O)N1,test,5,1,1,501019 +pos,POS-C037185,O=C(O)CC1CCC(c2ccc(NC(=O)c3nnc(Nc4ccc(F)c(F)c4)o3)cc2)CC1,test,4,1,1,546953 +pos,POS-C037188,O=C(O)CC1CCCCC(=O)N1,test,8,1,1,501820 +pos,POS-C037194,O=C(O)CC1CCCN(C(=O)c2cc(C3CC3)nc(C(F)(F)F)c2)C1,test,5,1,1,174423 +pos,POS-C037200,O=C(O)CC1CCCN1C(=O)c1ccc2cc[nH]c2c1,test,5,1,1,513353 +pos,POS-C037203,O=C(O)CC1CCN(C(=O)C2CCC(F)(F)CC2)CC1,test,5,1,1,76517 +pos,POS-C037216,O=C(O)CC1COCCN1C(=O)C1OCCc2ccccc21,test,5,1,1,140957 +pos,POS-C037228,O=C(O)CCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O,test,5,1,1,457391 +pos,POS-C037232,O=C(O)CCC(=O)Nc1ccc(OCCC2CCCCC2)cc1,test,8,1,1,234334 +pos,POS-C037235,O=C(O)CCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,test,13,1,1,451288 +pos,POS-C037238,O=C(O)CCC(=O)Nc1ccccc1C(=O)N1CCCCCC1,test,5,1,1,187250 +pos,POS-C037243,O=C(O)CCC1=NS(=O)(=O)c2ccccc2N1,test,5,1,1,653 +pos,POS-C037246,O=C(O)CCC1CCCN(C(=O)CC(F)(F)F)C1,test,5,1,1,17250 +pos,POS-C037247,O=C(O)CCC1CCCN(C(=O)CCc2cccnc2)C1,test,8,1,1,148239 +pos,POS-C037260,O=C(O)CCCC(=O)Nc1ccc(CN2CCOCC2)cc1,test,5,1,1,148651 +pos,POS-C037261,O=C(O)CCCC(=O)Nc1ccccc1C(=O)N1CCOCC1,test,5,1,1,143100 +pos,POS-C037265,O=C(O)CCCCCCCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O,test,5,1,1,490674 +pos,POS-C037280,O=C(O)CCCNC(=O)c1ccc2c(c1)CCC(=O)N2,test,5,1,1,66656 +pos,POS-C037287,O=C(O)CCN(CC1CCCO1)C(=O)C1CCCOC1,test,5,1,1,78986 +pos,POS-C037292,O=C(O)CCN(Cc1ccccc1)C(=O)C1CCOCC1,test,5,1,1,147347 +pos,POS-C037294,O=C(O)CCN1C(=O)CCc2cc(F)ccc21,test,16,1,1,23907 +pos,POS-C037298,O=C(O)CCN1CCCC1=O,test,5,1,1,431573 +pos,POS-C037309,O=C(O)CCNC(=O)c1cccc(-n2ccnc2)c1,test,5,1,1,40372 +pos,POS-C037313,O=C(O)CCNc1cc(N2CCc3ccccc3CC2)nc(-c2cccnc2)n1,test,5,1,1,336539 +pos,POS-C037319,O=C(O)CC[C@H](NC(=O)Cn1nnc2ccccc2c1=O)C(=O)O,test,5,1,1,509632 +pos,POS-C037321,O=C(O)CCc1ccc(=O)[nH]c1,test,8,1,1,439141 +pos,POS-C037327,O=C(O)CCc1cnc2ccccc2c1,test,8,1,1,23008 +pos,POS-C037328,O=C(O)CCc1cncc(F)c1,test,8,1,1,502333 +pos,POS-C037339,O=C(O)CCc1nc2ccccc2[nH]1,test,13,1,1,398 +pos,POS-C037347,O=C(O)CCn1cc(Cl)cn1,test,5,1,1,430066 +pos,POS-C037354,O=C(O)CCn1cnc2ccccc21,test,8,1,1,331 +pos,POS-C037360,O=C(O)CCn1ncc(=O)c2ccccc21,test,8,1,1,10794 +pos,POS-C037377,O=C(O)CN1C(=O)NC2(CCN(Cc3ccccc3)CC2)C1=O,test,8,1,1,139192 +pos,POS-C037390,O=C(O)CN1CCc2ccccc2C1=O,test,8,1,1,12113 +pos,POS-C037397,O=C(O)CNC(=O)C1=C(O)CCN(Cc2ccc(Oc3ccc(Cl)cc3)nc2)C1=O,test,5,1,1,277237 +pos,POS-C037401,O=C(O)CNC(=O)C1CCOCC1,test,5,1,1,436034 +pos,POS-C037405,O=C(O)CNC(=O)CNC(=O)c1ccc(F)cc1,test,5,1,1,11536 +pos,POS-C037408,O=C(O)CNC(=O)N1CCc2ccccc2C1,test,8,1,1,450021 +pos,POS-C037420,O=C(O)CNC(=O)c1cc2c(s1)CCC2,test,5,1,1,2189 +pos,POS-C037426,O=C(O)CNC(=O)c1ccccc1C(F)(F)F,test,5,1,1,503393 +pos,POS-C037431,O=C(O)CNC(=O)c1sc2ccccc2c1Cl,test,5,1,1,19847 +pos,POS-C037432,O=C(O)CNC1CCCC1,test,5,1,1,501284 +pos,POS-C037463,O=C(O)COc1nn(Cc2ccccc2)c2ccccc12,test,23,1,1,121052 +pos,POS-C037468,O=C(O)CSc1cccnc1Sc1ccc(Cl)cc1,test,5,1,1,506632 +pos,POS-C037475,O=C(O)C[C@H](NC(=O)C(Cc1cc(=O)[nH]c2ccccc12)NC(=O)c1ccc(Cl)cc1)C(=O)O,test,5,1,1,348864 +pos,POS-C037480,O=C(O)Cc1c[nH]c2cnccc12,test,8,1,1,445302 +pos,POS-C037487,O=C(O)Cc1ccc(-n2cccn2)cc1,test,8,1,1,503862 +pos,POS-C037493,O=C(O)Cc1ccc(NC(=O)Nc2ccc(Cl)cc2Cl)cc1,test,5,1,1,83113 +pos,POS-C037500,O=C(O)Cc1ccc2nc[nH]c2c1,test,8,1,1,445262 +pos,POS-C037501,O=C(O)Cc1ccc2ncsc2c1,test,8,1,1,444887 +pos,POS-C037512,O=C(O)Cc1ccn(-c2ccccc2)n1,test,8,1,1,503854 +pos,POS-C037514,O=C(O)Cc1ccn[nH]c1=O,test,5,1,1,429892 +pos,POS-C037516,O=C(O)Cc1cnc2ccccc2c1,test,9,1,1,448773 +pos,POS-C037518,O=C(O)Cc1cncc(F)c1,test,8,1,1,432816 +pos,POS-C037521,O=C(O)Cc1cnn(-c2ccccc2)c1,test,8,1,1,503645 +pos,POS-C037523,O=C(O)Cc1coc(-c2ccc(Cl)cc2)n1,test,8,1,1,448635 +pos,POS-C037531,O=C(O)Cc1csc(-c2ccccc2Cl)n1,test,8,1,1,448596 +pos,POS-C037532,O=C(O)Cc1csc(-c2ccccc2F)n1,test,8,1,1,20084 +pos,POS-C037536,O=C(O)Cc1csc(CNC(=O)C2CCCC2)n1,test,5,1,1,29425 +pos,POS-C037544,O=C(O)Cc1nc(C2CC2)n[nH]1,test,5,1,1,434294 +pos,POS-C037547,O=C(O)Cc1nccs1,test,5,1,1,427538 +pos,POS-C037548,O=C(O)Cc1nn(Cc2nc3cc(C(F)(F)F)ccc3s2)c(=O)c2cscc12,test,5,1,1,465456 +pos,POS-C037554,O=C(O)Cn1[nH]c2ccccc2c1=O,test,5,1,1,445774 +pos,POS-C037556,O=C(O)Cn1c(C(F)(F)F)nc2ccccc21,test,8,1,1,6840 +pos,POS-C037560,O=C(O)Cn1cc(-c2ccccc2)nn1,test,8,1,1,9351 +pos,POS-C037565,O=C(O)Cn1cc(C2CC2)nn1,test,8,1,1,434320 +pos,POS-C037566,O=C(O)Cn1cc(CCN2CCCC2c2cccc(Cl)c2)nn1,test,8,1,1,137013 +pos,POS-C037580,O=C(O)Cn1ccnc1,test,10,1,1,557213 +pos,POS-C037592,O=C(O)Cn1nc(C(F)(F)F)c2c1CCC2,test,8,1,1,446122 +pos,POS-C037605,O=C(O)Cn1nnc2c1CCCC2,test,8,1,1,435336 +pos,POS-C037624,O=C(O)[C@@H]1CN(C(=O)Cc2ccsc2)C[C@H]1c1ccc(Cl)cc1,test,5,1,1,163698 +pos,POS-C037630,O=C(O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)OCC1c2ccccc2-c2ccccc21,test,5,1,1,366861 +pos,POS-C037631,O=C(O)[C@@H]1C[C@H](F)CN1C(=O)OCc1ccccc1,test,5,1,1,41932 +pos,POS-C037632,O=C(O)[C@@H]1C[C@H](NC(=O)[C@@H]2C[C@H]3CC[C@@H]2O3)CS1,test,5,1,1,30993 +pos,POS-C037635,O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(Cl)cc2Cl)N1,test,5,1,1,527233 +pos,POS-C037642,O=C(O)[C@H](Cc1ccccc1)NC(=O)N1CCN(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)CC1,test,5,1,1,369039 +pos,POS-C037644,O=C(O)[C@H](Cc1ccccc1)NC(=O)N1CCc2ccccc21,test,5,1,1,210194 +pos,POS-C037646,O=C(O)[C@H](c1ccccc1Cl)N1CCc2sccc2C1,test,8,1,1,456444 +pos,POS-C037660,O=C(O)[C@H]1CC[C@@H](C2CCN(C(=O)c3cnc4n3CCC4)CC2)O1,test,5,1,1,526155 +pos,POS-C037661,O=C(O)[C@H]1CC[C@@H]1C(=O)NCc1c[nH]c(=O)c2ccccc12,test,5,1,1,127500 +pos,POS-C037664,O=C(O)[C@H]1CN(Cc2ccccc2)C[C@@H]1c1ccc(Cl)cc1,test,8,1,1,209039 +pos,POS-C037669,O=C(O)[C@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(=O)cc(-c5ccc(O)c(O)c5)oc4c3)O[C@H](C(=O)O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,test,8,1,1,391848 +pos,POS-C037673,O=C(O)[C@H]1O[C@@H](Oc2cc(-c3cc(=O)c4c(O)cc(O)cc4o3)ccc2O)[C@H](O)[C@@H](O)[C@@H]1O,test,8,1,1,305955 +pos,POS-C037682,O=C(O)c1c(C(F)(F)F)nc2n1CCCC2,test,8,1,1,446130 +pos,POS-C037685,O=C(O)c1c(C2CC2)nc2sccn12,test,8,1,1,445605 +pos,POS-C037689,O=C(O)c1c(F)cccc1-n1cccn1,test,8,1,1,6997 +pos,POS-C037692,O=C(O)c1c2c(nc3ccccc13)/C(=C\c1ccco1)CCC2,test,5,1,1,532677 +pos,POS-C037700,O=C(O)c1c[nH]c2cccnc12,test,6,1,1,437545 +pos,POS-C037721,O=C(O)c1cc(-c2ccco2)[nH]n1,test,5,1,1,437682 +pos,POS-C037723,O=C(O)c1cc(-c2ccncc2)nc2ccccc12,test,5,1,1,81219 +pos,POS-C037726,O=C(O)c1cc(-n2ccnc2)ccn1,test,8,1,1,559828 +pos,POS-C037747,O=C(O)c1cc(C2CCCCC2)[nH]n1,test,7,1,1,503020 +pos,POS-C037749,O=C(O)c1cc(CCNC(=O)C2CCSCC2)[nH]n1,test,5,1,1,506079 +pos,POS-C037750,O=C(O)c1cc(CN2CCCCC2)on1,test,8,1,1,4468 +pos,POS-C037752,O=C(O)c1cc(Cl)c(Cl)cc1C(=O)N1CCCCC1,test,5,1,1,39343 +pos,POS-C037757,O=C(O)c1cc(F)c2nc(N3[C@@H]4CC[C@H]3CC(OCc3c(-c5ccccc5OC(F)(F)F)noc3C3CC3)C4)sc2c1,test,6,1,1,497692 +pos,POS-C037764,O=C(O)c1cc(F)cc2nccnc12,test,4,1,1,443948 +pos,POS-C037770,O=C(O)c1cc(N2CCCC2)ncn1,test,8,1,1,440149 +pos,POS-C037778,O=C(O)c1cc(N2CCNCC2)ccn1,test,8,1,1,3202 +pos,POS-C037779,O=C(O)c1cc(N=Nc2ccc(O)c(C(=O)O)c2)ccc1O,test,13,1,1,55652 +pos,POS-C037799,O=C(O)c1cc2c(s1)CN(C1CCCC1)C2,test,13,1,1,28242 +pos,POS-C037803,O=C(O)c1cc2ccc(F)cc2nn1,test,8,1,1,443953 +pos,POS-C037807,O=C(O)c1cc2ccccc2nn1,test,8,1,1,444258 +pos,POS-C037818,O=C(O)c1cc2n(n1)CCCO2,test,6,1,1,433884 +pos,POS-C037821,O=C(O)c1cc2nc(C3CC3)cc(C(F)F)n2n1,test,5,1,1,504949 +pos,POS-C037824,O=C(O)c1cc2nccc(C3CC3)n2n1,test,8,1,1,9365 +pos,POS-C037830,O=C(O)c1ccc(-c2cccnc2)[nH]c1=O,test,8,1,1,20227 +pos,POS-C037831,O=C(O)c1ccc(-c2ccco2)[nH]c1=O,test,6,1,1,7515 +pos,POS-C037833,O=C(O)c1ccc(-c2ccncc2)[nH]c1=O,test,5,1,1,20217 +pos,POS-C037836,O=C(O)c1ccc(-c2cnc3ncc(Cc4ccc5ncccc5c4)n3n2)cc1F,test,13,1,2,327959 +pos,POS-C037847,O=C(O)c1ccc(-n2cccn2)c(F)c1,test,8,1,1,6944 +pos,POS-C037848,O=C(O)c1ccc(-n2cccn2)cc1,test,8,1,1,8131 +pos,POS-C037858,O=C(O)c1ccc(-n2nc(-c3ccccc3O)nc2-c2ccccc2O)cc1,test,21,1,1,302971 +pos,POS-C037859,O=C(O)c1ccc(=O)n(-c2ccc(F)cc2)c1,test,7,1,1,34707 +pos,POS-C037861,O=C(O)c1ccc(=O)n(-c2cccc(F)c2)c1,test,8,1,1,34738 +pos,POS-C037862,O=C(O)c1ccc(=O)n(-c2ccccc2F)c1,test,8,1,1,34714 +pos,POS-C037872,O=C(O)c1ccc(C(=O)NCC2CCCOC2)s1,test,5,1,1,28478 +pos,POS-C037873,O=C(O)c1ccc(C(=O)N[C@@H](c2ccc(OC(F)(F)F)c(F)c2)c2ncccc2F)nc1,test,7,1,1,536996 +pos,POS-C037877,O=C(O)c1ccc(CCNC(=O)C2Cc3ccccc32)cc1,test,8,1,1,208159 +pos,POS-C037881,O=C(O)c1ccc(CN2CCCC2)cc1,test,8,1,1,28150 +pos,POS-C037882,O=C(O)c1ccc(CN2CCCC2)o1,test,8,1,1,3853 +pos,POS-C037883,O=C(O)c1ccc(CN2CCCC2)s1,test,8,1,1,3787 +pos,POS-C037886,O=C(O)c1ccc(CN2CCCCC2)o1,test,8,1,1,16912 +pos,POS-C037887,O=C(O)c1ccc(CN2CCCCC2)s1,test,8,1,1,16883 +pos,POS-C037904,O=C(O)c1ccc(Cn2cccn2)o1,test,8,1,1,445740 +pos,POS-C037907,O=C(O)c1ccc(F)c(N2CCCC2)c1,test,8,1,1,12837 +pos,POS-C037924,O=C(O)c1ccc(N2CCNCC2)nc1,test,8,1,1,3210 +pos,POS-C037927,O=C(O)c1ccc(NC(=O)C2CC2c2ccc3c(c2)OCCO3)cc1,test,5,1,1,244487 +pos,POS-C037930,O=C(O)c1ccc(NC(=O)N2CCCCC2)c(F)c1,test,8,1,1,43289 +pos,POS-C037931,O=C(O)c1ccc(NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)c2ccccc2)cc1,test,10,1,1,349278 +pos,POS-C037957,O=C(O)c1ccc2[nH]c(=O)n(C3CC3)c2c1,test,8,1,1,10833 +pos,POS-C037961,O=C(O)c1ccc2c(=O)[nH]ccc2n1,test,8,1,1,559493 +pos,POS-C037968,O=C(O)c1ccc2c(c1)CCN2S(=O)(=O)c1cnc[nH]1,test,5,1,1,22732 +pos,POS-C037975,O=C(O)c1ccc2c(n1)CCCC2,test,9,1,1,1718 +pos,POS-C037976,O=C(O)c1ccc2c(n1)CCCN2,test,8,1,1,559044 +pos,POS-C037988,O=C(O)c1ccc2cncn2c1,test,8,1,1,437582 +pos,POS-C037994,O=C(O)c1ccc2nc(C3CC3)cn2c1,test,7,1,1,503610 +pos,POS-C037997,O=C(O)c1ccc2nc[nH]c2c1,test,7,1,1,437598 +pos,POS-C038005,O=C(O)c1ccc2nnc(C3CC3)n2c1,test,8,1,1,9509 +pos,POS-C038013,O=C(O)c1cccc(-c2cnco2)c1,test,12,1,1,7371 +pos,POS-C038015,O=C(O)c1cccc(-c2cscn2)c1,test,8,1,1,7298 +pos,POS-C038017,O=C(O)c1cccc(-n2cc[nH]c2=O)c1,test,6,1,1,8420 +pos,POS-C038018,O=C(O)c1cccc(-n2cccn2)c1,test,8,1,1,8089 +pos,POS-C038023,O=C(O)c1cccc(C(=O)CCC2OC(n3cnc4c(=O)nc[nH]c43)C(O)C2O)c1,test,5,1,1,247317 +pos,POS-C038026,O=C(O)c1cccc(C(=O)NC2CC2)c1,test,5,1,1,12144 +pos,POS-C038039,O=C(O)c1cccc(CNC(=O)N2CCOCC2)c1,test,5,1,1,45618 +pos,POS-C038043,O=C(O)c1cccc(CNc2ncnc3c2CCC3)c1,test,5,1,1,90455 +pos,POS-C038060,O=C(O)c1cccc(NC(=O)c2cccs2)c1,test,8,1,1,35582 +pos,POS-C038061,O=C(O)c1cccc(NCc2cccc(NC(=O)C3CCCC3)c2)n1,test,8,1,1,256327 +pos,POS-C038066,O=C(O)c1cccc(Nc2ccncc2)c1,test,6,1,1,505128 +pos,POS-C038067,O=C(O)c1cccc(Nc2nc(Nc3ccccc3)nc(N3CCCC3)n2)c1,test,7,1,1,283637 +pos,POS-C038069,O=C(O)c1cccc(Nc2nccc(Nc3ccccc3C(=O)O)n2)c1,test,8,1,1,200811 +pos,POS-C038075,O=C(O)c1cccc2[nH]c(=O)[nH]c12,test,10,1,1,437669 +pos,POS-C038086,O=C(O)c1cccc2cn[nH]c12,test,5,1,1,437511 +pos,POS-C038087,O=C(O)c1cccc2cnccc12,test,6,1,1,7176 +pos,POS-C038094,O=C(O)c1ccccc1-c1ccccc1C(=O)NC1CC2CCC1O2,test,8,1,1,280998 +pos,POS-C038100,O=C(O)c1ccccc1-n1cncn1,test,8,1,1,559867 +pos,POS-C038103,O=C(O)c1ccccc1C(=O)Nc1ccc(-c2ccccc2)cc1,test,5,1,1,274981 +pos,POS-C038109,O=C(O)c1ccccc1C(=O)c1ccc(O)c(-c2ccccc2)c1,test,15,1,2,274194 +pos,POS-C038110,O=C(O)c1ccccc1C(=O)c1ccc2c3c(cccc13)CC2,test,5,1,1,274169 +pos,POS-C038112,O=C(O)c1ccccc1Cn1cncn1,test,8,1,1,9397 +pos,POS-C038124,O=C(O)c1ccccc1Oc1ccccn1,test,8,1,1,35495 +pos,POS-C038144,O=C(O)c1ccn(-c2ccc(Cl)cc2)n1,test,5,1,1,6739 +pos,POS-C038157,O=C(O)c1ccn2c1CCCC2,test,5,1,1,440389 +pos,POS-C038164,O=C(O)c1ccnc(C2CCCC2)n1,test,8,1,1,2621 +pos,POS-C038174,O=C(O)c1ccnc(Oc2ccc(F)cc2F)c1,test,7,1,1,506453 +pos,POS-C038179,O=C(O)c1ccnc2ccncc12,test,6,1,1,444292 +pos,POS-C038188,O=C(O)c1ccnn1C1CCCC1,test,8,1,1,441169 +pos,POS-C038192,O=C(O)c1cn(-c2ccc(F)cc2)c2cc(Cl)c(F)cc2c1=O,test,10,1,1,155431 +pos,POS-C038197,O=C(O)c1cn(-c2ccccc2)cn1,test,7,1,1,8238 +pos,POS-C038199,O=C(O)c1cn(-c2ccccc2C(F)(F)F)nn1,test,8,1,1,6492 +pos,POS-C038201,O=C(O)c1cn(C2CC2)c2cc(Cl)c(F)cc2c1=O,test,8,1,1,508715 +pos,POS-C038217,O=C(O)c1cn(Cc2ccccn2)cc1C(F)(F)F,test,8,1,1,35057 +pos,POS-C038222,O=C(O)c1cn2ccccc2n1,test,6,1,1,437492 +pos,POS-C038244,O=C(O)c1cnc(C2CCCO2)s1,test,8,1,1,439208 +pos,POS-C038250,O=C(O)c1cnc(N2CC3CCC2C3)s1,test,8,1,1,2662 +pos,POS-C038260,O=C(O)c1cnc2ccccn2c1=O,test,5,1,1,559506 +pos,POS-C038262,O=C(O)c1cnc2cccnn12,test,8,1,1,432604 +pos,POS-C038263,O=C(O)c1cnc2ccnn2c1C(F)F,test,8,1,1,436814 +pos,POS-C038265,O=C(O)c1cnc2cnccc2c1,test,5,1,1,444303 +pos,POS-C038268,O=C(O)c1cnc2n1CCOC2,test,8,1,1,433898 +pos,POS-C038271,O=C(O)c1cnc2nccn2c1,test,8,1,1,432596 +pos,POS-C038273,O=C(O)c1cnc2scc(-c3ccccc3)n2c1=O,test,8,1,1,54368 +pos,POS-C038274,O=C(O)c1cnc2sccc2c1,test,8,1,1,437029 +pos,POS-C038288,O=C(O)c1cnn(-c2cccc(NC(=O)C3CCCOC3)c2)c1C(F)(F)F,test,5,1,1,522533 +pos,POS-C038292,O=C(O)c1cnn(-c2ccccc2Cl)c1,test,8,1,1,6731 +pos,POS-C038300,O=C(O)c1cnn(C2CCCCC2)c1,test,8,1,1,502985 +pos,POS-C038306,O=C(O)c1cnn2c1CCCC2,test,8,1,1,435065 +pos,POS-C038315,O=C(O)c1cnnc(-c2ccccc2)c1,test,8,1,1,448666 +pos,POS-C038319,O=C(O)c1coc(-c2c(F)cccc2F)n1,test,8,1,1,6240 +pos,POS-C038321,O=C(O)c1coc(-c2ccccc2Cl)n1,test,8,1,1,6386 +pos,POS-C038327,O=C(O)c1coc(CN2CC=C(c3ccc(F)cc3)CC2)n1,test,5,1,1,123516 +pos,POS-C038335,O=C(O)c1csc(-c2ncccc2F)n1,test,5,1,1,443961 +pos,POS-C038353,O=C(O)c1csc2cncn12,test,8,1,1,429510 +pos,POS-C038357,O=C(O)c1n[nH]c2c1CCC2,test,7,1,1,433842 +pos,POS-C038358,O=C(O)c1n[nH]c2c1CCCC2,test,7,1,1,434920 +pos,POS-C038359,O=C(O)c1n[nH]c2c1CCCCC2,test,8,1,1,440997 +pos,POS-C038368,O=C(O)c1nc2c(s1)CCC2,test,5,1,1,433288 +pos,POS-C038369,O=C(O)c1nc2c(s1)CCCC2,test,5,1,1,438905 +pos,POS-C038377,O=C(O)c1ncc(Cc2ccccc2)o1,test,8,1,1,21144 +pos,POS-C038380,O=C(O)c1nccc2ccccc12,test,8,1,1,7196 +pos,POS-C038389,O=C(O)c1ncn2c1CCCC2,test,6,1,1,435014 +pos,POS-C038397,O=C(O)c1ncsc1C1CC1,test,8,1,1,433315 +pos,POS-C038408,O=C(O)c1nn(Cn2cccn2)cc1Cl,test,4,1,1,437854 +pos,POS-C038409,O=C(O)c1nnc2c(C(F)(F)F)cccn12,test,8,1,1,436694 +pos,POS-C038415,O=C(O)c1nnn(-c2ccc3c(c2)OCO3)c1-c1ccncc1,test,5,1,1,81273 +pos,POS-C038426,O=C(O)c1sc2ccsc2c1CNC(=O)C1CCCCO1,test,5,1,1,64980 +pos,POS-C038431,O=C(O)c1scnc1C1CC1,test,5,1,1,433301 +pos,POS-C038438,O=C(OC1C(c2c(O)cc(O)c(C(=O)c3ccc(O)cc3)c2O)OC(CO)C(O)C1O)c1cc(O)c(O)c(O)c1,test,5,1,1,384410 +pos,POS-C038456,O=C(OCC1OC(Oc2ccc(/C=C\c3cc(O)cc(O)c3)cc2)C(O)C(O)C1O)c1cc(O)c(O)c(O)c1,test,5,1,1,391835 +pos,POS-C038458,O=C(OCC1OC(Oc2ccc(O)cc2COC(=O)C2(O)C(O)CCC(O)C2O)C(O)C(O)C1O)c1ccccc1,test,5,1,1,394786 +pos,POS-C038468,O=C(OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1,test,8,1,1,397805 +pos,POS-C038477,O=C(OCc1ccccc1)N1CCNCC12CC2,test,5,1,1,71514 +pos,POS-C038494,O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@H]1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1,test,5,1,1,329703 +pos,POS-C038513,O=C(Oc1ccc2ccccc2c1Cl)N1CCCCCC1,test,8,1,1,467728 +pos,POS-C038518,O=C(Oc1ccccc1)c1cc2c(ccc3ccccc32)oc1=O,test,5,1,1,273585 +pos,POS-C038519,O=C(Oc1ccccc1C(=S)N1CCOCC1)c1ccc(Cl)cc1,test,8,1,1,203346 +pos,POS-C038540,O=C(c1c(F)cccc1F)N1CCOC(c2ccccc2)C1,test,8,1,1,161669 +pos,POS-C038544,O=C(c1c[nH]c(=O)n(Cc2ccccc2F)c1=O)N1CCN(c2ccccc2Cl)CC1,test,8,1,1,544745 +pos,POS-C038549,O=C(c1c[nH]c2cccnc12)N1CCCC1C1CCC1,test,8,1,1,137660 +pos,POS-C038551,O=C(c1c[nH]cc1Cc1ccccc1)N1CCC(OCCO)CC1,test,5,1,1,264043 +pos,POS-C038555,O=C(c1cc(-c2ccccc2)n[nH]1)N1CCc2nc3cc[nH]n3c(=O)c2C1,test,5,1,1,242236 +pos,POS-C038561,O=C(c1cc(-c2ccco2)on1)N(Cc1ccoc1)Cc1cccs1,test,5,1,1,200436 +pos,POS-C038574,O=C(c1cc(=O)[nH]c2ccc(Cl)cc12)N1CCN(S(=O)(=O)c2ccccc2)CC1,test,5,1,1,277198 +pos,POS-C038579,O=C(c1cc(=O)c2ccccc2o1)N1CCOC12CCCCC2,test,8,1,1,215675 +pos,POS-C038584,O=C(c1cc(C(F)F)ncn1)N1CCC2(C1)OCc1ccccc12,test,8,1,1,161605 +pos,POS-C038586,O=C(c1cc(C2CC2)[nH]n1)N1CCC(Cc2ccccc2)CC1,test,8,1,1,261780 +pos,POS-C038601,O=C(c1cc(Cn2c(=O)[nH]c(=O)c3c(F)cccc32)ccc1F)N1CCN(c2ncccn2)CC1,test,5,1,1,493489 +pos,POS-C038606,O=C(c1cc(F)ccc1Cl)N1CCc2nc3cc[nH]n3c(=O)c2C1,test,5,1,1,116937 +pos,POS-C038610,O=C(c1cc(O)ccc1C(F)(F)F)N1CCN(C2CC2)C(=O)C1,test,5,1,1,456906 +pos,POS-C038615,O=C(c1cc2c(=O)nc[nH]c2cn1)N1CCN(C2CC2)C(=O)C1,test,8,1,1,512989 +pos,POS-C038618,O=C(c1cc2c(nn1)CCC2)N1CCN(c2ncccn2)CC1,test,8,1,1,518398 +pos,POS-C038628,O=C(c1cc2ccccc2[nH]1)N1CC(c2nc(-c3ccccc3)no2)C1,test,5,1,1,275738 +pos,POS-C038639,O=C(c1cc2ccccn2c1)N1CCC(Oc2ccncc2)C1,test,8,1,1,206934 +pos,POS-C038646,O=C(c1cc2n(n1)CCCO2)N1CCN(c2ccccn2)CC1,test,5,1,1,140071 +pos,POS-C038655,O=C(c1ccc(-c2ccccc2)[nH]1)N1CCC(Cc2ncc[nH]2)CC1,test,8,1,1,539382 +pos,POS-C038656,O=C(c1ccc(-c2ccccc2)cc1)N1CC(c2nc(C3CC3)no2)C1,test,8,1,1,307125 +pos,POS-C038661,O=C(c1ccc(-c2ccsc2)cc1)N1CCC(n2ccnn2)C1,test,5,1,1,165601 +pos,POS-C038664,O=C(c1ccc(-c2cnco2)cc1)N1CCCC(O)(C(F)(F)F)CC1,test,8,1,1,166595 +pos,POS-C038695,O=C(c1ccc(Br)o1)N1CCC(Cc2ccccc2)CC1,test,8,1,1,169924 +pos,POS-C038702,O=C(c1ccc(C(F)(F)F)cc1)N1CCN(c2ccc(-c3cccs3)nn2)CC1,test,8,1,1,276445 +pos,POS-C038706,O=C(c1ccc(C(F)(F)F)nc1)N1CC(Cn2ccnc2)C1,test,8,1,1,509328 +pos,POS-C038708,O=C(c1ccc(C(F)(F)F)nc1)N1CCC(COc2ccncc2Cl)CC1,test,5,1,1,205605 +pos,POS-C038712,O=C(c1ccc(C(F)(F)F)s1)N1CCCN(c2nnc3ccc(Cl)cn23)CC1,test,5,1,1,161040 +pos,POS-C038719,O=C(c1ccc(COc2cc(Cl)ccc2Cl)o1)N1CCSCC1,test,10,1,2,122420 +pos,POS-C038725,O=C(c1ccc(Cl)cc1)N(Cc1ccccc1)C1CCCCC1,test,8,1,1,286198 +pos,POS-C038728,O=C(c1ccc(Cl)cc1)N1CCC(N2CCC(Oc3ccccc3F)CC2)CC1,test,8,1,1,355411 +pos,POS-C038729,O=C(c1ccc(Cl)cc1)N1CCCCC1CO,test,8,1,1,44970 +pos,POS-C038731,O=C(c1ccc(Cl)cc1)c1ccccc1C(=O)N1CCOCC1,test,5,1,1,203341 +pos,POS-C038749,O=C(c1ccc(F)cc1)N1CCC[C@@H](c2nc(-c3ccc(F)cc3)no2)C1,test,5,1,1,276250 +pos,POS-C038763,O=C(c1ccc(NC(=O)C2CCCO2)cc1)c1cccs1,test,5,1,1,125185 +pos,POS-C038769,O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCN(CC2CC2)CC1,test,10,1,1,367369 +pos,POS-C038774,O=C(c1ccc(O)cc1O)N1CCCCC1Cc1ccccc1,test,5,1,1,534506 +pos,POS-C038777,O=C(c1ccc(OC(F)(F)F)cc1)N1CCOc2ncccc2C1,test,8,1,1,119018 +pos,POS-C038779,O=C(c1ccc(OC(F)F)cn1)N1CCC2(CCOCC2)C1,test,8,1,1,98597 +pos,POS-C038787,O=C(c1ccc(OCCCc2cnc[nH]2)cc1)C1CC1,test,5,1,1,134502 +pos,POS-C038795,O=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCc2ccccc21,test,5,1,1,252898 +pos,POS-C038798,O=C(c1ccc2[nH]c(=O)[nH]c2n1)N1Cc2ccccc2-c2ccccc2C1,test,8,1,1,303753 +pos,POS-C038801,O=C(c1ccc2[nH]ncc2c1)N1CCC(CO)CC1,test,5,1,1,68737 +pos,POS-C038818,O=C(c1ccc2c(c1)OCO2)N1C[C@H]2C[C@@H]1CC2NS(=O)(=O)c1cccs1,test,5,1,1,472808 +pos,POS-C038819,O=C(c1ccc2c(c1)n(Cc1ccccc1)c(=O)c1ccnn12)N1CCCCC1,test,8,1,1,351169 +pos,POS-C038826,O=C(c1ccc2ccccc2n1)N1CC(Cn2cc(Br)cn2)C1,test,5,1,1,160952 +pos,POS-C038839,O=C(c1ccc2nccnc2c1)N1CCCCC1,test,8,1,1,63880 +pos,POS-C038848,O=C(c1ccc[nH]c1=O)N1CCC(Cc2ccc(F)cc2)CC1,test,8,1,1,213064 +pos,POS-C038857,O=C(c1cccc(-n2cnnn2)c1)N1CCCC1Cc1ccc(F)cc1,test,5,1,1,245786 +pos,POS-C038871,O=C(c1cccc(Cn2cncn2)c1)N1CCC2(CC1)OCCO2,test,8,1,1,469431 +pos,POS-C038878,O=C(c1cccc(N2Cc3cccc(Cl)c3C2=O)c1)N1CCC2(CC1)CCN(c1ccncc1)CC2,test,6,1,1,402279 +pos,POS-C038881,O=C(c1cccc(Nc2c(-c3ccccc3)nc3cnccn23)c1)N1CCOCC1,test,8,1,1,350117 +pos,POS-C038885,O=C(c1cccc(OC(F)(F)F)c1)N1CCc2nc3cc[nH]n3c(=O)c2C1,test,5,1,1,157847 +pos,POS-C038892,O=C(c1cccc2c1OCCN2)N1CCC(c2ccccc2)C1,test,8,1,1,252149 +pos,POS-C038899,O=C(c1ccccc1)C1C2C=CC(C2)C1C(=O)c1ccccc1,test,5,1,1,306050 +pos,POS-C038902,O=C(c1ccccc1)C1N(c2ccccc2)CCN1c1ccccc1,test,8,1,1,331369 +pos,POS-C038903,O=C(c1ccccc1)N1CC(O)N(c2ccc(Cl)cc2)C1=S,test,5,1,1,118531 +pos,POS-C038908,O=C(c1ccccc1)N1CCCN(c2ncnc3[nH]ccc23)CC1,test,8,1,1,214497 +pos,POS-C038916,O=C(c1ccccc1)c1ccc2n1CC[C@@H]2C(=O)O,test,5,1,1,86402 +pos,POS-C038930,O=C(c1ccccc1Cl)N1CCC(Nc2ccncn2)CC1,test,8,1,1,129791 +pos,POS-C038931,O=C(c1ccccc1Cl)N1CCC(c2ccsc2)CC1,test,8,1,1,126008 +pos,POS-C038932,O=C(c1ccccc1Cl)N1CCC2(CC1)Nc1cccnc1N=C2NC1CCCC1,test,8,1,1,547289 +pos,POS-C038940,O=C(c1ccccc1F)N1CCC(Oc2ccccn2)CC1,test,8,1,1,166828 +pos,POS-C038966,O=C(c1ccco1)N1CCC(Oc2ccncc2Cl)CC1,test,5,1,1,512900 +pos,POS-C038970,O=C(c1ccco1)N1CCN(C(=O)c2cccn2CC(=O)N2CCc3ccccc32)CC1,test,5,1,1,365769 +pos,POS-C038973,O=C(c1ccco1)N1CCN(c2csc3ccccc3c2=O)CC1,test,5,1,1,204289 +pos,POS-C038978,O=C(c1ccco1)N1CCc2ccc(NC(=O)C3(c4cccs4)CCCC3)cc2C1,test,5,1,1,365435 +pos,POS-C038985,O=C(c1cccs1)N1CCC(c2nnc(C3CC3)s2)CC1,test,8,1,1,97170 +pos,POS-C038991,O=C(c1cccs1)N1CCN(C(=O)c2cccs2)CC1,test,8,1,1,61530 +pos,POS-C038996,O=C(c1cccs1)N1N=C(c2cccs2)CC1c1ccco1,test,8,1,1,117513 +pos,POS-C039000,O=C(c1ccnc(-c2ccc(Cl)cc2)n1)N1CCOC2(CCOCC2)C1,test,5,1,1,479362 +pos,POS-C039002,O=C(c1ccnc(C2CC2)n1)N1CCOc2cccc(F)c21,test,8,1,1,120733 +pos,POS-C039014,O=C(c1ccncc1)N1CCCCC(c2ccc(Cl)cc2)C1,test,6,1,1,212402 +pos,POS-C039020,O=C(c1ccnnc1)N1CCC(Cc2ccccc2)C1,test,5,1,1,517333 +pos,POS-C039033,O=C(c1ccsc1)N1CC(N2C(=O)C3CC=CCC3C2=O)C1,test,16,1,2,127239 +pos,POS-C039047,O=C(c1cn(-c2ccccc2C(F)(F)F)nn1)N1CCN2CCCC2C1,test,8,1,1,467810 +pos,POS-C039072,O=C(c1cnc2ccccn12)N1CCN(c2ncnc3ccsc23)CC1,test,8,1,1,205158 +pos,POS-C039073,O=C(c1cnc2ccccn2c1=O)N(CCO)C1CCC1,test,5,1,1,96608 +pos,POS-C039074,O=C(c1cnc2n1CCCC2)N1CCOC2(CCOCC2)CC1,test,13,1,1,194467 +pos,POS-C039084,O=C(c1cncc(F)c1)N1CCN(c2ncc(F)cn2)C(=O)C1,test,5,1,1,508847 +pos,POS-C039085,O=C(c1cncc(O)c1)N1CCCCC1c1noc(C2CC2)n1,test,8,1,1,135710 +pos,POS-C039100,O=C(c1cnn2c(-c3ccccc3)ccnc12)N1CCC(N2CCNC2=O)CC1,test,8,1,1,314213 +pos,POS-C039102,O=C(c1cnn2c1OCCC2)N1CCC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)CC1,test,8,1,1,357473 +pos,POS-C039103,O=C(c1cnn2c1OCCC2)N1CCC(Oc2cccnn2)C1,test,5,1,1,97427 +pos,POS-C039104,O=C(c1cnn2c1OCCC2)N1CCN(C2CC2)c2ccccc21,test,5,1,1,218540 +pos,POS-C039113,O=C(c1coc(C2CCCC2)n1)N1CCC(N2CCCC2=O)C1,test,5,1,1,190097 +pos,POS-C039117,O=C(c1csc(-c2cc3ccccc3[nH]2)n1)N1CCN(c2ccccc2)CC1,test,8,1,1,332048 +pos,POS-C039119,O=C(c1csc(-c2ccc3c(c2)OCCO3)n1)N1CCCC(Cn2ccnn2)C1,test,8,1,1,285460 +pos,POS-C039121,O=C(c1csc(-c2ccccc2)n1)N1CC(n2nccn2)C1,test,8,1,1,86313 +pos,POS-C039128,O=C(c1n[nH]c(=O)c2ccccc12)N1CCN(C(c2ccccc2)c2ccccc2)CC1,test,7,1,1,384242 +pos,POS-C039133,O=C(c1n[nH]c2ccccc12)N1CCCC1c1nc(-c2cccc(C(F)(F)F)c2)no1,test,5,1,1,541216 +pos,POS-C039134,O=C(c1n[nH]c2ccccc12)N1CCN(c2ccc(Cl)cc2)CC1,test,5,1,1,205803 +pos,POS-C039148,O=C(c1nc2ncccn2n1)N1CCN(c2ccc(F)cc2)CC1,test,8,1,1,123779 +pos,POS-C039153,O=C(c1nccc2cccnc12)N(Cc1ccccc1)CC1CCCO1,test,8,1,1,310988 +pos,POS-C039160,O=C(c1nn2c(c1Br)NC(c1cccs1)CC2C(F)(F)F)N1CCCCC1,test,5,1,1,169764 +pos,POS-C039162,O=C(c1nnc(-c2csc(S(=O)(=O)N3CCN(c4ccccn4)CC3)c2)o1)N1CCCCC1,test,8,1,1,487900 +pos,POS-C039168,O=C(c1nnn(-c2ccc(OC(F)(F)F)cc2)n1)N1CCCC1,test,8,1,1,38108 +pos,POS-C039171,O=C(c1nnn(C2CC2)c1C(F)(F)F)N1Cc2ccccc2C(c2ccccc2)C1,test,8,1,1,330130 +pos,POS-C039177,O=C(c1onc2c1CCCC2)N1CCN(c2ccc3ccccc3n2)CC1,test,8,1,1,313676 +pos,POS-C039188,O=C1/C(=C/c2ccccc2)C(NC2CCCCC2)c2cc(Br)ccc21,test,5,1,1,333265 +pos,POS-C039199,O=C1C(Cc2ccccc2)N=C2c3ccccc3N=C(SCc3ccncc3)N12,test,5,1,1,348282 +pos,POS-C039221,O=C1C2CCCN2C(=O)N1CCCCN1CCN(CCO)CC1,test,6,1,1,155010 +pos,POS-C039224,O=C1C2CCN(CC2)C1(CO)CO,test,8,1,1,443099 +pos,POS-C039230,O=C1C=CC(O)(CC(=O)OC[C@H]2O[C@@H](OC(=O)CC3(O)C=CC(=O)C=C3)[C@H](OC(=O)Cc3ccccc3)[C@@H](O)[C@@H]2O)C=C1,test,5,1,1,405753 +pos,POS-C039231,O=C1C=CC2C(c3cccc4c3OCO4)CC1N2Cc1ccccc1,test,8,1,1,307634 +pos,POS-C039236,O=C1CC(C(=O)N2CCC(Cc3ccc(F)cc3)C2)CCN1,test,5,1,1,182615 +pos,POS-C039239,O=C1CC(C(=O)N2CCN3C(=O)NCC3C2)CN1,test,5,1,1,17573 +pos,POS-C039240,O=C1CC(C(=O)N2CCc3nc4ccccn4c(=O)c3C2)CN1CCc1cccs1,test,5,1,1,489785 +pos,POS-C039243,O=C1CC(C(=O)Nc2c(F)cccc2Oc2ccccc2)c2ccccc2N1,test,5,1,1,328657 +pos,POS-C039244,O=C1CC(C(=O)Nc2cnn(CC3CCCO3)c2)CN1,test,5,1,1,49395 +pos,POS-C039257,O=C1CC(Cn2ccn3nccc3c2=O)CN1Cc1ccccc1,test,8,1,1,473233 +pos,POS-C039262,O=C1CC(N2CCc3ccccc32)C(=O)N1c1cc(Cl)cc(Cl)c1,test,5,1,1,527243 +pos,POS-C039265,O=C1CC(NCc2ccco2)C(=O)N1c1ccc(Br)cc1,test,5,1,1,84960 +pos,POS-C039268,O=C1CC(c2ccc(O)c(-c3c(O)cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc34)c2)Oc2cc(O)cc(O)c21,test,7,1,1,553696 +pos,POS-C039269,O=C1CC(c2cccc(Cl)c2)Cc2c1cnn2-c1nc2ccccc2[nH]1,test,5,1,1,274449 +pos,POS-C039280,O=C1CC(c2nc(-c3ccccc3)no2)CN1Cc1cccs1,test,5,1,1,162298 +pos,POS-C039283,O=C1CC(c2noc(-c3ccccn3)n2)CN1c1ccccc1,test,8,1,1,160057 +pos,POS-C039296,O=C1CC2(CCN(Cc3ccccc3)CC2)CC(=O)N1,test,5,1,1,142197 +pos,POS-C039310,O=C1CCC(C(=O)N2C3CCC2CC(Oc2ccccn2)C3)CN1,test,10,1,1,228245 +pos,POS-C039326,O=C1CCC(NC(=O)Nc2cn[nH]c2-c2nccs2)C2(CCC2)N1,test,5,1,1,101359 +pos,POS-C039327,O=C1CCC(NC(=O)c2cccc(C(F)F)c2F)C2(CCC2)N1,test,8,1,1,130223 +pos,POS-C039328,O=C1CCC(Nc2nc3ccccc3s2)C(=O)N1,test,8,1,1,22698 +pos,POS-C039331,O=C1CCC(c2noc(-c3cc(Br)cc4[nH]c(=O)[nH]c34)n2)CN1,test,5,1,1,508961 +pos,POS-C039334,O=C1CCCC(CC(=O)N2CCCc3cc(F)c(F)cc32)N1,test,8,1,1,133696 +pos,POS-C039340,O=C1CCCC2=C1C(c1ccc(Cl)cc1)N1C(=O)CCSC1=N2,test,10,1,1,161099 +pos,POS-C039345,O=C1CCCCC2(C(=O)O)CCCN12,test,8,1,1,447208 +pos,POS-C039348,O=C1CCCCCN1CC(=O)N1CCCCC1CCO,test,8,1,1,114701 +pos,POS-C039350,O=C1CCCCN1Cc1cn(Cc2cncc(Cl)c2)nn1,test,5,1,1,65394 +pos,POS-C039351,O=C1CCCCN1c1ccc(NS(=O)(=O)c2ccccc2Cl)cc1,test,5,1,1,166311 +pos,POS-C039352,O=C1CCCCN1c1cccc(NC(=O)C2(C(=O)O)CC2)c1,test,8,1,1,517792 +pos,POS-C039357,O=C1CCCN1CCC1CN(C(=O)c2cc[nH]c(=O)c2)c2ccccc21,test,8,1,1,482732 +pos,POS-C039363,O=C1CCCN1c1ccc(NC(=O)C2(c3ccccc3)CC2)cc1,test,5,1,1,282469 +pos,POS-C039364,O=C1CCCN1c1ccc(NS(=O)(=O)C2CCCCC2)cc1,test,8,1,1,148531 +pos,POS-C039369,O=C1CCC[C@@H]2[C@H]3CCCN4CCC[C@@H](CN12)[C@H]34,test,8,1,1,113490 +pos,POS-C039371,O=C1CCC[C@@H]2[C@H]3CCC[N+]4([O-])CCC[C@@H](CN12)[C@@H]34,test,14,1,1,113513 +pos,POS-C039377,O=C1CCC[C@H](C(=O)Nc2cc(Cl)c(F)c(Cl)c2)N1,test,5,1,1,22192 +pos,POS-C039396,O=C1CCNc2ccc(C(=O)O)cc2N1,test,5,1,1,621 +pos,POS-C039406,O=C1CC[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H](c2ccccc2)N1,test,5,1,1,166870 +pos,POS-C039411,O=C1CCc2cc(C(=O)Nc3ccn[nH]3)ccc2N1,test,5,1,1,38815 +pos,POS-C039417,O=C1CCc2cc(OCCCCc3nnnn3C3CCCCC3)ccc2N1,test,13,1,1,298232 +pos,POS-C039430,O=C1CN(C(=O)Nc2cc(C(F)(F)F)c[nH]c2=O)CCN1,test,5,1,1,11459 +pos,POS-C039436,O=C1CN(C2CCN(c3cc(C4CCC4)ncn3)CC2)C(=O)N1c1ccccc1,test,8,1,1,339984 +pos,POS-C039441,O=C1CN(C2CN(c3nc4ccc(Cl)cc4o3)C2)CCN1,test,10,1,2,63089 +pos,POS-C039456,O=C1CN(c2ccncc2Cl)CCN1Cc1ccccc1,test,7,1,1,125511 +pos,POS-C039464,O=C1CN(c2ncnc3ccsc23)CCN1Cc1ccccc1,test,6,1,1,165453 +pos,POS-C039465,O=C1CN(c2ncnc3ncccc23)CCN1c1ccnc(C(F)(F)F)c1,test,5,1,1,521694 +pos,POS-C039478,O=C1COCC(CC2CN(C(=O)c3cccc(-n4cnnn4)c3)c3ccccc32)N1,test,5,1,1,309253 +pos,POS-C039486,O=C1COc2ccc(Cl)cc2N1Cc1nc(-c2ccc(N3CCOCC3)cc2)no1,test,4,1,1,306462 +pos,POS-C039487,O=C1COc2ccc(NC(=O)c3cc4ccccc4s3)cc2N1,test,5,1,1,156933 +pos,POS-C039489,O=C1COc2cccc(C(=O)N3CCCC(C4CCOCC4)C3)c2N1,test,8,1,1,264349 +pos,POS-C039490,O=C1COc2ccccc2N1Cc1nc(-c2ccc3c(c2)nnn3C2CCCC2)no1,test,8,1,1,332090 +pos,POS-C039495,O=C1CSC(c2ccc3ccccc3n2)N1c1ccc(F)cc1,test,8,1,1,527154 +pos,POS-C039504,O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c21,test,10,1,2,314397 +pos,POS-C039505,O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc21,test,5,1,1,314903 +pos,POS-C039509,O=C1C[C@]23C=CCN4CCC5c6cc7c(cc6N1[C@@]5(CC2)C43)OCO7,test,6,1,1,538383 +pos,POS-C039513,O=C1Cc2c([nH]c3ccc(Br)cc23)-c2ncccc2N1,test,5,1,1,80873 +pos,POS-C039514,O=C1Cc2cc(-c3c(-c4ccc(F)cc4)nn4c(N5CCC(O)CC5)nccc34)ccc2N1,test,8,1,1,494651 +pos,POS-C039520,O=C1Cc2ccccc2C(c2ccc(Br)cc2)N1,test,5,1,1,83038 +pos,POS-C039526,O=C1N=C2C=CC=CN2C12Cc1ccccc1C2,test,8,1,1,83894 +pos,POS-C039534,O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cc(F)cc13)CN(C(=O)N1CCCCC1)CC2,test,15,1,1,397958 +pos,POS-C039536,O=C1NC(=O)C2(CCCCC2NC(=O)c2cc3ccccc3[nH]2)N1,test,5,1,1,172474 +pos,POS-C039544,O=C1NC(Cc2c[nH]c3ccccc23)C(=O)N2CCCC12,test,5,1,1,130871 +pos,POS-C039548,O=C1NC(Cc2ccccc2)C(=O)N2CCCC12,test,5,1,1,66410 +pos,POS-C039549,O=C1NC(Nc2nc3ccccc3s2)(C(F)(F)F)C(=O)N1Cc1ccccc1,test,8,1,1,199020 +pos,POS-C039553,O=C1NC(c2cccc(Br)c2)Nc2ccccc21,test,5,1,1,453275 +pos,POS-C039558,O=C1NCC(O)n2c1cc(Br)c2Br,test,5,1,1,432737 +pos,POS-C039574,O=C1NCCCN(C(=O)Cc2csc3nccn23)C1Cc1ccccc1,test,5,1,1,254077 +pos,POS-C039575,O=C1NCCCN(CCC(=O)N2CCOc3ccccc32)C1Cc1ccccc1,test,8,1,1,547514 +pos,POS-C039579,O=C1NCCCc2c1oc1ccc(O)cc21,test,5,1,1,23249 +pos,POS-C039584,O=C1NCCN(C(=O)Cn2ncn3nccc3c2=O)C1c1ccccc1Br,test,5,1,1,161004 +pos,POS-C039590,O=C1NCCN1C(=O)N1CCC(Oc2cccc3cccnc23)C1,test,7,1,1,172590 +pos,POS-C039614,O=C1NCc2nc3ccccc3c(=O)n2C1Cc1c[nH]c2ccccc12,test,8,1,1,275694 +pos,POS-C039623,O=C1N[C@H](C(c2ccccc2)c2ccccc2)CO1,test,5,1,1,125020 +pos,POS-C039636,O=C1Nc2ccccc2C1(c1ccc(O)cc1)c1ccc(O)cc1,test,10,1,1,274986 +pos,POS-C039649,O=C1OC(COc2ccccc2[N+](=O)[O-])CC1Cc1ccccc1,test,5,1,1,208378 +pos,POS-C039651,O=C1OC(Nc2nc(-c3cccc(Br)c3)cs2)c2ccccc21,test,5,1,1,155867 +pos,POS-C039654,O=C1OC(c2ccccc2)Cc2cc(C(=O)N3CCC(c4ccccc4F)C3)ccc21,test,8,1,1,383615 +pos,POS-C039655,O=C1OC2(CCC(C(=O)Nc3ccn(-c4ccccc4F)n3)CC2)c2cnccc21,test,8,1,1,489203 +pos,POS-C039658,O=C1OC2(CCN(C(=O)NC(c3ccccc3)c3ccccc3)CC2)c2ccccc21,test,8,1,1,384115 +pos,POS-C039662,O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccccc21,test,21,1,1,273598 +pos,POS-C039680,O=C1[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C(=O)N1C[C@@H]1CCCC[C@H]1CN1CCN(c2nsc3ccccc23)CC1,test,4,1,1,400220 +pos,POS-C039686,O=C1c2[nH]nc(-c3ccccc3O)c2C(c2cccc(Oc3ccccc3)c2)N1CCO,test,8,1,1,494597 +pos,POS-C039691,O=C1c2c(O)cc(O)cc2O[C@@H](c2ccc(O)cc2)[C@@H]1c1c(O)cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc12,test,8,1,1,553703 +pos,POS-C039699,O=C1c2cc3nnn(CCc4cccc(F)c4)c(=O)c3cc2OCN1C1CC1,test,5,1,1,537442 +pos,POS-C039701,O=C1c2ccc(O)cc2OCC1c1ccc(O)cc1,test,5,1,1,84605 +pos,POS-C039707,O=C1c2ccccc2C(=O)N1CCN1CCCC(N2CCCCC2=O)C1,test,8,1,1,484298 +pos,POS-C039726,O=C1c2ccccc2C2(O)N(c3ccccc3)C(=S)N(c3ccccc3)C12O,test,5,1,1,328376 +pos,POS-C039730,O=CN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2,test,6,1,1,449870 +pos,POS-C039731,O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,test,5,1,1,238181 +pos,POS-C039737,O=Cc1ccc(N2CCN(c3ccc(C=O)cc3)CC2)cc1,test,5,1,1,209889 +pos,POS-C039747,O=S(=O)(C1CC1)N1CC(Oc2ccnc(C(F)(F)F)c2)C1,test,8,1,1,25277 +pos,POS-C039750,O=S(=O)(C1CC1)N1CCCN(Cc2cccc3ccccc23)CC1,test,8,1,1,535594 +pos,POS-C039755,O=S(=O)(C1CC1)N1CCCN(c2ncnc3sccc23)CC1,test,7,1,1,72265 +pos,POS-C039760,O=S(=O)(C1CC1)N1CCN(c2nc3cnccc3s2)CC1,test,6,1,1,46029 +pos,POS-C039762,O=S(=O)(C1CC1)N1CCN(c2ncc(Cl)cc2F)CC1,test,8,1,1,27393 +pos,POS-C039763,O=S(=O)(C1CC1)N1CCN(c2ncnc3c2CCC3)CC1,test,6,1,1,75830 +pos,POS-C039772,O=S(=O)(CCC1CCCOC1)N1CCCC(c2ccn[nH]2)C1,test,8,1,1,114371 +pos,POS-C039782,O=S(=O)(CCc1ccccc1)N1CCCc2cnc(N3CCOCC3)nc21,test,5,1,1,265572 +pos,POS-C039784,O=S(=O)(CCc1ccccc1)NC1CN(c2ccccn2)C1,test,8,1,1,138129 +pos,POS-C039789,O=S(=O)(Cc1c(F)cccc1Cl)N1CCC(CN2CCCCCC2)CC1,test,8,1,1,271034 +pos,POS-C039790,O=S(=O)(Cc1cc(F)ccc1F)N1CCC2CN(c3ccc(C(F)(F)F)cn3)CC21,test,5,1,1,245463 +pos,POS-C039804,O=S(=O)(Cc1ccccc1)N1CCN(Cc2nc(-c3ccccc3)cs2)CC1,test,8,1,1,315688 +pos,POS-C039812,O=S(=O)(Cc1cnn(CCF)c1)c1ccccn1,test,5,1,1,12789 +pos,POS-C039813,O=S(=O)(N1CCCC1)N1CC2CN(c3nccs3)CC2C1,test,7,1,1,51546 +pos,POS-C039821,O=S(=O)(N1CCCCCC1)N1CCCC1CCO,test,5,1,1,33945 +pos,POS-C039823,O=S(=O)(N1CCNCC1)N1CCCCC1C1CCC1,test,8,1,1,53783 +pos,POS-C039827,O=S(=O)(NC1CC(Cn2cccn2)C1)c1cnc2ccsc2c1,test,5,1,1,94296 +pos,POS-C039845,O=S(=O)(NCC(c1cccs1)N1CCOCC1)c1ccc2c(c1)CCCC2,test,8,1,1,484547 +pos,POS-C039853,O=S(=O)(NCC1CC1)c1ccc(Nc2nccc(N3CCCc4cc(O)ccc43)n2)cc1,test,4,1,1,355239 +pos,POS-C039860,O=S(=O)(NCCCN1c2ccccc2CCc2ccc(Cl)cc21)c1ccc(OC(F)(F)F)cc1,test,5,1,1,363430 +pos,POS-C039867,O=S(=O)(NCCc1c[nH]c2ncccc12)c1ccc(Br)s1,test,8,1,1,37659 +pos,POS-C039870,O=S(=O)(NCCn1ccn2nc(-c3ccco3)cc12)c1ccc(C(F)(F)F)cc1,test,8,1,1,201755 +pos,POS-C039875,O=S(=O)(NCc1ccc2c(c1)OCO2)N1CCCCCC1,test,5,1,1,75522 +pos,POS-C039888,O=S(=O)(NN=C1CCCCCC1)c1ccc(Cl)cc1,test,5,1,1,46512 +pos,POS-C039892,O=S(=O)(N[C@@H]1CCC[C@H](N2c3ccccc3Oc3ccccc32)[C@H]1O)c1ccc(OC(F)(F)F)cc1,test,10,1,1,550243 +pos,POS-C039898,O=S(=O)(Nc1ccc(-c2cncnc2)cn1)c1cccc(Cl)c1,test,5,1,1,82452 +pos,POS-C039900,O=S(=O)(Nc1ccc(Cl)cn1)c1cc(-c2noc(C3CCCC3)n2)cs1,test,5,1,1,122828 +pos,POS-C039903,O=S(=O)(Nc1ccc(F)cc1)c1cn2c(n1)CCCC2,test,8,1,1,41725 +pos,POS-C039911,O=S(=O)(Nc1cccc2cccnc12)c1cncc(Br)c1,test,5,1,1,55055 +pos,POS-C039930,O=S(=O)(Nc1cnn(CC2CCCCO2)c1)c1cccnc1,test,8,1,1,72456 +pos,POS-C039932,O=S(=O)(Nc1cnn(CC2CCOCC2)c1)C1CCCCC1,test,8,1,1,114404 +pos,POS-C039947,O=S(=O)(c1cc(-c2cc(C(F)(F)F)on2)cs1)N1CCN(C2CCCCC2)CC1,test,8,1,1,530842 +pos,POS-C039950,O=S(=O)(c1cc(Cl)ccc1OCC1CCC1)N1CC2(CCOCC2)C1C1CC1,test,5,1,1,323923 +pos,POS-C039952,O=S(=O)(c1ccc(-c2cc(C(F)(F)F)on2)s1)N1CCN(c2ccccn2)CC1,test,4,1,1,161831 +pos,POS-C039957,O=S(=O)(c1ccc(Br)o1)N1CCN(C2CCCCC2)CC1,test,8,1,1,76381 +pos,POS-C039971,O=S(=O)(c1ccc2c(c1)CCCC2)N1CC(c2nc(Cc3cccs3)no2)C1,test,5,1,1,285086 +pos,POS-C039978,O=S(=O)(c1ccc2c(c1)CCO2)N1CCCC(Oc2cccnn2)C1,test,5,1,1,176514 +pos,POS-C039979,O=S(=O)(c1ccc2c(c1)OCCCO2)N1CCC(c2ccsc2)C1,test,5,1,1,524264 +pos,POS-C039980,O=S(=O)(c1ccc2c(c1)OCCCO2)N1CCCC(Oc2cnccn2)C1,test,5,1,1,221749 +pos,POS-C039994,O=S(=O)(c1cccc(Cl)c1)N1CC(N2CCCC2)C1,test,8,1,1,46504 +pos,POS-C040000,O=S(=O)(c1cccc(S(=O)(=O)N2CCCCC2)c1)N1CCCCC1,test,5,1,1,152630 +pos,POS-C040001,O=S(=O)(c1cccc2c(Cl)cccc12)N1CCCNCC1,test,8,1,1,95055 +pos,POS-C040003,O=S(=O)(c1cccc2cccnc12)N1CC(n2nccn2)C1,test,8,1,1,59772 +pos,POS-C040009,O=S(=O)(c1cccc2ncccc12)N1CCNCC1,test,8,1,1,43473 +pos,POS-C040019,O=S(=O)(c1ccccc1)N1CCN(CC2CC=CCC2)CC1,test,8,1,1,192388 +pos,POS-C040020,O=S(=O)(c1ccccc1)c1cnc2c(N3CCNCC3)cccc2c1,test,8,1,1,249446 +pos,POS-C040024,O=S(=O)(c1ccccc1)c1nnn2c1nc(N1CCCCCC1)c1sccc12,test,5,1,1,250335 +pos,POS-C040034,O=S(=O)(c1cccn2c(SCc3cc(F)cc(F)c3)nnc12)N1CCCC1,test,8,1,1,163912 +pos,POS-C040040,O=S(=O)(c1cccnc1)N1CCC(c2ccsc2)CC1,test,8,1,1,66490 +pos,POS-C040041,O=S(=O)(c1cccnc1N1CCC(CO)C1)N1CCCCC1,test,8,1,1,112458 +pos,POS-C040047,O=S(=O)(c1cccs1)N1CCCC2(C1)Nc1cccnc1N=C2NC1CCCC1,test,6,1,1,295566 +pos,POS-C040056,O=S(=O)(c1cnc2ccccn12)N1CCCC(C2CC2)C1,test,8,1,1,102783 +pos,POS-C040058,O=S(=O)(c1cncc(Br)c1)N1CCC(Oc2ccncc2)C1,test,5,1,1,60110 +pos,POS-C040065,O=S1(=O)CC2N=C(SCc3c(Cl)cccc3Cl)N(c3ccccc3)C2C1,test,8,1,1,202874 +pos,POS-C040069,O=S1(=O)CCC(CN2CCC(COc3ncccn3)CC2)C1,test,13,1,1,112492 +pos,POS-C040088,O=[N+]([O-])NC1=NCCN1Cc1ccc(Cl)nc1,test,5,1,1,558963 +pos,POS-C040097,O=[N+]([O-])c1ccc(S(=O)(=O)N2CCN(c3ccnc4cc(Cl)ccc34)CC2)c([N+](=O)[O-])c1,test,8,1,1,532720 +pos,POS-C040108,O=c1[nH]c(-c2ccc(C(F)(F)F)cc2)nc2c1CSCC2,test,5,1,1,56397 +pos,POS-C040113,O=c1[nH]c(=S)n(C[C@H]2CCCO2)c2nc[nH]c12,test,5,1,1,2798 +pos,POS-C040115,O=c1[nH]c(C2CCOCC2)nc2cc(-c3ccc(F)cc3)sc12,test,5,1,1,522220 +pos,POS-C040125,O=c1[nH]c(N2CCN(Cc3cocn3)CC2)nc(C2CC2)c1F,test,16,1,1,458764 +pos,POS-C040134,O=c1[nH]c2ccc(Cl)cc2c(N[C@@H]2CN3CCC2CC3)c1-c1nc2ccccc2[nH]1,test,5,1,1,350475 +pos,POS-C040140,O=c1[nH]c2ccccc2c(=O)n1CCN1CCc2ccccc2C1,test,8,1,1,249054 +pos,POS-C040147,O=c1[nH]c2ccccc2n1CCCN1CCN(C(c2ccccc2)c2ccccc2)CC1,test,8,1,1,393241 +pos,POS-C040153,O=c1[nH]ccc2c(O)cccc12,test,5,1,1,444863 +pos,POS-C040155,O=c1[nH]ccc2cc(F)c(NS(=O)(=O)c3ccc(N4CC[C@@H](O)C4)s3)cc12,test,5,1,1,164216 +pos,POS-C040158,O=c1[nH]cccc1-c1nc(-c2ccccc2Br)no1,test,5,1,1,54135 +pos,POS-C040162,O=c1[nH]nc(C2C(C3CC3)CCN2c2ncnc3ccccc23)[nH]1,test,8,1,1,173188 +pos,POS-C040168,O=c1[nH]ncc(N2CCN(Cc3ccccc3)CC2)c1Cl,test,5,1,1,95297 +pos,POS-C040171,O=c1c(-c2ccc(O)c(O)c2)coc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12,test,8,1,1,309380 +pos,POS-C040173,O=c1c(-c2ccc(O)cc2)coc2c(C3OC(CO)C(O)C(O)C3O)c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12,test,8,1,1,393630 +pos,POS-C040179,O=c1c(-c2ccc(O)cc2)coc2cc(O)c(O)cc12,test,6,1,1,81727 +pos,POS-C040185,O=c1c(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)coc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12,test,8,1,1,552403 +pos,POS-C040201,O=c1c(N2CCC(Cc3ccccc3)CC2)nccn1C1CC1,test,13,1,1,261855 +pos,POS-C040209,O=c1c(O)c(-c2ccc(O)c(O)c2)oc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12,test,8,1,1,309708 +pos,POS-C040211,O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c(O)c12,test,3,1,1,309664 +pos,POS-C040212,O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,test,5,1,1,309633 +pos,POS-C040226,O=c1c(O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,test,8,1,1,278743 +pos,POS-C040245,O=c1c(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12,test,5,1,1,309674 +pos,POS-C040249,O=c1c(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,test,8,1,1,394190 +pos,POS-C040250,O=c1c(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,test,8,1,1,394103 +pos,POS-C040252,O=c1c(SCc2cccc(Cl)c2)nccn1-c1ccc2c(c1)OCCO2,test,8,1,1,239858 +pos,POS-C040261,O=c1c2c([nH]n1-c1nc3ccccc3s1)CCCC2,test,5,1,1,59663 +pos,POS-C040274,O=c1c2cc(O)c(O)cc2oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12,test,10,1,1,247666 +pos,POS-C040278,O=c1c2cc(O)ccc2oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)c(O)c12,test,5,1,1,494001 +pos,POS-C040300,O=c1c2ccccc2ncn1CCn1cnc2ccccc2c1=O,test,8,1,1,200667 +pos,POS-C040303,O=c1c2ccccc2oc2ccccc12,test,4,1,1,54424 +pos,POS-C040308,O=c1c2cnc3nc(-c4ccc(Cl)cc4)nn3c2ccn1CCCO,test,5,1,1,158990 +pos,POS-C040310,O=c1c2cnn(-c3ccc(Cl)cc3)c2nc(-c2ccco2)n1-c1ccc2c(c1)OCCO2,test,7,1,1,347476 +pos,POS-C040312,O=c1c2cnn(-c3ccccc3)c2nc(-c2ccco2)n1-c1ccc(Br)cc1,test,5,1,1,302517 +pos,POS-C040313,O=c1c2cnn(-c3ccccc3)c2ncn1Cc1ccccc1,test,5,1,1,200513 +pos,POS-C040315,O=c1c2cnn(-c3ccccc3)c2nnn1/N=C/c1cccnc1,test,5,1,1,116731 +pos,POS-C040318,O=c1c2nc(N3CCCC3)sc2c(-c2ccco2)nn1Cc1ccc(C(F)(F)F)cc1,test,5,1,1,304085 +pos,POS-C040328,O=c1c2sccc2n(CC2COc3ccccc3O2)c(=O)n1O,test,5,1,1,84215 +pos,POS-C040332,O=c1cc(-c2ccc(O)c(O)c2)oc2c(C3OC(CO)C(O)C(O)C3O)c(O)cc(O)c12,test,8,1,1,486477 +pos,POS-C040347,O=c1cc(-c2ccc(O)cc2)oc2c(C3OC(CO)C(O)C(O)C3O)c(O)c(C3OCC(O)C(O)C3O)c(O)c12,test,8,1,1,551311 +pos,POS-C040352,O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12,test,4,1,1,551239 +pos,POS-C040359,O=c1cc(-c2ccc(O)cc2)oc2cc(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12,test,5,1,1,309447 +pos,POS-C040366,O=c1cc(-c2ccc(O)cc2)oc2cc(OC3OC(CO)C(O)C(O)C3OC3OCC(O)(CO)C3O)cc(O)c12,test,8,1,1,551327 +pos,POS-C040386,O=c1cc(-c2ccccc2)oc2c(O)c(O)ccc12,test,6,1,1,81409 +pos,POS-C040393,O=c1cc(-c2ccccc2)oc2cc(O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(O)c(O)c12,test,5,1,1,393434 +pos,POS-C040402,O=c1cc(C(F)F)[nH]c(N2CCNCC2)n1,test,8,1,1,559139 +pos,POS-C040408,O=c1cc(CN2CCCCCC2)oc(CN2CCN(CC(F)(F)F)CC2)c1O,test,8,1,1,271042 +pos,POS-C040409,O=c1cc(CN2CCN(Cc3ccccc3)CC2)occ1OCc1cccc(Cl)c1,test,8,1,1,366187 +pos,POS-C040410,O=c1cc(CN2CCN(c3ccc(Cl)cc3)CC2)[nH]c(=O)[nH]1,test,13,1,1,95359 +pos,POS-C040412,O=c1cc(CN2CCOCC2)occ1OCCCCCSc1ccnc2cc(C(F)(F)F)ccc12,test,8,1,1,495022 +pos,POS-C040415,O=c1cc(CSc2nc3ccccc3s2)c2ccccc2[nH]1,test,5,1,1,156973 +pos,POS-C040418,O=c1cc(Cn2nc3c(-c4nc(-c5ccccc5)no4)cccn3c2=O)nc2ccccn12,test,5,1,1,347564 +pos,POS-C040422,O=c1cc(N2CCN(c3cnc4ccccc4n3)CC2)c(-c2ccccc2)n[nH]1,test,8,1,1,489410 +pos,POS-C040428,O=c1cc(N2CCOCC2)oc2c(-c3ccccc3)cccc12,test,6,1,1,244201 +pos,POS-C040429,O=c1cc(N2CCOCC2)oc2c1ccc1ccccc12,test,5,1,1,162996 +pos,POS-C040430,O=c1cc(Nc2cc(Cl)cc(Cl)c2)c2ccccc2o1,test,8,1,1,515477 +pos,POS-C040437,O=c1cc(Sc2nnnn2CC2CCCO2)c2ccccc2o1,test,5,1,1,88452 +pos,POS-C040439,O=c1ccc(-c2ccc(Cl)cc2)nn1CCNS(=O)(=O)c1ccc2c(c1)CCCC2,test,8,1,1,333383 +pos,POS-C040440,O=c1ccc(-c2ccc3c(c2)OCO3)nn1Cc1cccnc1,test,8,1,1,521794 +pos,POS-C040441,O=c1ccc(-c2cccc(Br)c2)nn1Cc1cccnc1,test,8,1,1,116818 +pos,POS-C040445,O=c1ccc(-c2ccccc2F)nn1Cc1ncc(C2CC2)o1,test,8,1,1,159387 +pos,POS-C040449,O=c1ccc(-c2ccncc2)nn1C1CN(c2cnc3ccccc3n2)C1,test,8,1,1,275802 +pos,POS-C040460,O=c1ccc(C2CC2)nn1CC1CCN(Cc2ccccc2)CC1,test,8,1,1,294661 +pos,POS-C040461,O=c1ccc(C2CC2)nn1CC1CCN(c2ccncc2Cl)CC1,test,8,1,1,220192 +pos,POS-C040463,O=c1ccc(C2CC2)nn1CC1CN(c2ncc(Cl)cn2)C1,test,8,1,1,92324 +pos,POS-C040465,O=c1ccc2c(OCCCCOc3ccccc3)c3ccoc3cc2o1,test,8,1,1,306070 +pos,POS-C040472,O=c1ccc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2o1,test,5,1,1,94780 +pos,POS-C040488,O=c1cccc2n1C[C@H]1C[C@@H]2CN2CCCC[C@@H]12,test,6,1,1,105651 +pos,POS-C040494,O=c1ccncn1CC1CCN(c2ncnc3c2CCC3)CC1,test,7,1,1,184408 +pos,POS-C040495,O=c1ccoc2cc(O)ccc12,test,5,1,1,444383 +pos,POS-C040509,O=c1nc(N2CCN(CC3CCCCC3)CC2)sc2c([N+](=O)[O-])cc(C(F)(F)F)cc12,test,5,1,1,288927 +pos,POS-C040512,O=c1nc(NCCc2ccccc2)[nH]nc1Cc1ccccc1,test,8,1,1,211533 +pos,POS-C040528,O=c1nc[nH]c2c(-c3nc4ccccc4[nH]3)c(Nc3ccccc3)sc12,test,5,1,1,239015 +pos,POS-C040535,O=c1ncn2nc(Sc3ccc(F)cc3F)ccc2c1-c1c(Cl)cccc1Cl,test,6,1,1,273447 +pos,POS-C040547,O=c1occ(CN2CCOCC2)c(O)c1CN1CCN(C2CCOCC2)CC1,test,5,1,1,485158 +pos,POS-C040551,OC(CC#CCN1CCOCC1)(c1ccccc1)C1CCCC1,test,8,1,1,298475 +pos,POS-C040552,OC(CC(Nc1ccccc1)c1ccccc1)c1ccccc1,test,8,1,1,541904 +pos,POS-C040557,OC(CCNc1ncc(Br)cn1)c1ccsc1,test,5,1,1,12357 +pos,POS-C040566,OC(CNC1CCCCC1)COc1ccc(-c2nnco2)cc1,test,16,1,1,190180 +pos,POS-C040571,OC(CNCc1cccc(Oc2ncccn2)c1)c1ccccc1,test,8,1,1,249406 +pos,POS-C040578,OC(CNc1ncc(Cl)cn1)(c1ccccc1)C(F)(F)F,test,8,1,1,451104 +pos,POS-C040588,OC(COc1ccc(OCC(O)CN2CCOCC2)cc1)CN1CCOCC1,test,5,1,1,301842 +pos,POS-C040599,OC(Cn1ccnc1)c1ccc(Cl)cc1Cl,test,8,1,1,447623 +pos,POS-C040600,OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F,test,16,1,1,38015 +pos,POS-C040604,OC(c1ccccc1)(c1ccccc1)C1CCNCC1,test,5,1,1,530760 +pos,POS-C040605,OC(c1ccccc1)(c1ccccc1)[C@@H]1CCCN1,test,8,1,1,524220 +pos,POS-C040608,OC(c1ccccc1)c1cnn(Cc2nc(CC3CC3)no2)c1,test,5,1,1,171983 +pos,POS-C040617,OC1(CNc2nc3c(F)cccc3o2)CCCCC1,test,5,1,1,68387 +pos,POS-C040621,OC1(Cc2cn(-c3ccc(Cl)c(Cl)c3)nn2)CCC1,test,5,1,1,39297 +pos,POS-C040626,OC1C=C2C3CN(Cc4cc5c(cc43)OCO5)C2CC1O,test,8,1,1,132740 +pos,POS-C040628,OC1CCC(Nc2ccc(Br)cn2)CC1,test,5,1,1,16144 +pos,POS-C040629,OC1CCC(Nc2cnc3cc(F)c(F)cc3n2)CC1,test,8,1,1,63283 +pos,POS-C040634,OC1CCC([C@@H](O)C[C@H]2c3c(F)cccc3-c3cncn32)CC1,test,7,1,1,220570 +pos,POS-C040644,OC1CN(c2nc3cc(C(F)(F)F)ccc3s2)C1,test,8,1,1,20688 +pos,POS-C040649,OCC(CNCC(O)c1ccc(F)c(Br)c1)CC1CCCC1,test,5,1,1,194026 +pos,POS-C040651,OCC(F)(F)CN(Cc1ccccc1)Cc1ccccc1,test,8,1,1,174373 +pos,POS-C040662,OCC1CCN(c2nc3c(C(F)(F)F)cccc3s2)CC1,test,8,1,1,63393 +pos,POS-C040663,OCC1CN(Cc2cnc(C3CC3)o2)CCC1O,test,5,1,1,51104 +pos,POS-C040664,OCC1CN(Cc2nc(-c3cccc(C(F)(F)F)c3)no2)c2ccccc21,test,5,1,1,241238 +pos,POS-C040686,OCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO,test,13,1,1,436497 +pos,POS-C040689,OCCNCc1cccc(OCc2ccc(Cl)cc2Cl)c1,test,8,1,1,129406 +pos,POS-C040697,OCCOC1CCN(c2ccnc3cc(C(F)(F)F)ccc23)CC1,test,6,1,1,174401 +pos,POS-C040699,OCCOCCN1CCN(C(c2ccccc2)c2ccccc2)CC1,test,16,1,1,488548 +pos,POS-C040700,OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1,test,32,1,1,319908 +pos,POS-C040708,OCCn1cc(Nc2nc(-c3cccnc3)nc3c2CCC3)cn1,test,6,1,1,173156 +pos,POS-C040716,OC[C@H](Cc1ccccc1)Nc1nc(Oc2ccc3c(c2)CCC3)nc2c1ncn2Cc1ccc(-c2ccccc2)cc1,test,8,1,1,415797 +pos,POS-C040722,OC[C@H]1O[C@@H](Oc2c(O)cc(O)cc2C=Cc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,test,5,1,1,288613 +pos,POS-C040727,OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(O[C@H]4CCOC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O,test,5,1,1,356650 +pos,POS-C040728,OC[C@H]1O[C@@H](n2cnc3c(=S)nc[nH]c32)[C@H](O)[C@@H]1O,test,5,1,1,502781 +pos,POS-C040739,OC[C@H]1O[C@@H](n2cnc3c2ncn2ccnc32)C[C@@H]1O,test,5,1,1,25659 +pos,POS-C040740,OC[C@H]1O[C@@H](n2cnc3cncnc32)[C@H](O)[C@@H]1O,test,5,1,1,446922 +pos,POS-C040741,OC[C@H]1O[C@@H](n2ncc3c(O)ncnc32)[C@H](O)[C@@H]1O,test,5,1,1,2903 +pos,POS-C040745,OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,test,5,1,1,33686 +pos,POS-C040746,OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,test,5,1,1,373194 +pos,POS-C040749,OCc1cc([C@@H](O)CNCCCCCCOCCOCc2c(Cl)cccc2Cl)ccc1O,test,28,1,1,371711 +pos,POS-C040758,OCc1cnc(SCc2cccc(C(F)(F)F)c2)n1Cc1ccc2c(c1)OCO2,test,6,1,1,276364 +pos,POS-C040763,O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2Oc1nc2nc(-c3ccc(-c4ccccc4)cc3)c(Cl)cc2[nH]1,test,5,1,1,362190 +pos,POS-C040769,O[C@H]1CC(Cn2cccn2)C[C@@H]1NCc1ccc(-n2ccnn2)cc1,test,8,1,1,226219 +pos,POS-C040774,O[C@H]1CC(Cn2cccn2)C[C@@H]1Nc1ccnc2ccccc12,test,8,1,1,218316 +pos,POS-C040777,O[C@H]1CC(Cn2ccnc2)C[C@@H]1Nc1nccc2c(Br)cncc12,test,5,1,1,169868 +pos,POS-C040783,Oc1c(Br)cc(Br)c2cccnc12,test,12,1,1,443727 +pos,POS-C040785,Oc1c(C(c2ccsc2)N2CCCCC2)sc2ncnn12,test,8,1,1,67388 +pos,POS-C040818,Oc1ccc(-c2nc3ccccc3n2Cc2ccccc2)cc1,test,8,1,1,275432 +pos,POS-C040822,Oc1ccc(CC2NCCc3cc(O)c(O)cc32)cc1,test,8,1,1,132530 +pos,POS-C040823,Oc1ccc(Cl)c2cccnc12,test,5,1,1,444017 +pos,POS-C040829,Oc1ccc2c(c1)C(NC1CCC(O)CC1)CCC2,test,5,1,1,151879 +pos,POS-C040831,Oc1ccc2c3c1O[C@H]1c4[nH]c5c(c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314)C[C@@]1(O)[C@H]2Cc3ccc(O)c4c3[C@@]1(CCN2CC1CC1)[C@H]5O4,test,4,1,1,419511 +pos,POS-C040842,Oc1cccc(Nc2ncc(F)c(Nc3cccc(O)c3)n2)c1,test,6,1,1,119269 +pos,POS-C040844,Oc1ccccc1C(=S)N1CCCC1,test,5,1,1,15354 +pos,POS-C040854,S=C(NCCN1CCOCC1)Nc1ccc(Cl)c(Cl)c1,test,5,1,1,46409 +pos,POS-C040858,S=C(NCc1cccc(Cl)c1)Nc1ccc(Cl)cc1,test,5,1,1,57133 +pos,POS-C040866,S=C1NCN(CCc2ccccc2)CN1CC1CCCO1,test,10,1,1,151164 +pos,POS-C040880,[N-]=[N+]=NCCCC[C@H](N)C(=O)O,test,5,1,1,428824 +pos,POS-C040890,[O-][n+]1cccc(/C(Cl)=N/OCC(O)CN2CCCCC2)c1,test,8,1,1,75084 +pos,POS-C040898,c1cc(-c2nc(C3(c4ccncc4)CCC3)no2)ccn1,test,8,1,1,461574 +pos,POS-C040912,c1cc(CN2CCN(c3nc(C4CC4)nc4c3CCC4)CC2)ccn1,test,6,1,1,295327 +pos,POS-C040916,c1cc(N2CCN(Cc3nc4c(s3)CCC4)CC2)nnc1C1CC1,test,8,1,1,229574 +pos,POS-C040917,c1cc(N2CCN(c3nccs3)CC2)nc(N2CCCC2)n1,test,6,1,1,514499 +pos,POS-C040918,c1cc(N2CCNCC2)c2ccsc2c1,test,8,1,1,26915 +pos,POS-C040929,c1cc2c(NC3CCN(CC4CCOC4)CC3)ncnn2c1,test,5,1,1,151322 +pos,POS-C040952,c1ccc(-c2cc(OCC3CCN(c4cnccn4)CC3)ncn2)cc1,test,5,1,1,285331 +pos,POS-C040970,c1ccc(-c2nc(-c3ccnc(N4CCOCC4)c3)no2)nc1,test,8,1,1,461894 +pos,POS-C040974,c1ccc(-c2nc(N3CCNCC3)nc3ccccc23)cc1,test,8,1,1,211269 +pos,POS-C040986,c1ccc(-c2nnc(CN3CCN(c4ccccc4)CC3)o2)cc1,test,8,1,1,253818 +pos,POS-C040992,c1ccc(-c2noc(CCN3CCCC(c4n[nH]c(C5CC5)n4)C3)n2)cc1,test,8,1,1,293550 +pos,POS-C041001,c1ccc(-n2ncc3c(N4CCC(c5ccccn5)C4)ncnc32)cc1,test,5,1,1,537753 +pos,POS-C041007,c1ccc(-n2nnnc2SCc2nc3ccccc3[nH]2)cc1,test,8,1,1,84478 +pos,POS-C041017,c1ccc(C2CCN(c3ncnc4[nH]ccc34)CC2)nc1,test,8,1,1,131614 +pos,POS-C041030,c1ccc(CCc2nn3c(-c4ccccn4)nnc3s2)cc1,test,8,1,1,119608 +pos,POS-C041037,c1ccc(CN(CCN(Cc2ccccn2)Cc2ccccn2)Cc2ccccn2)nc1,test,13,1,1,386407 +pos,POS-C041047,c1ccc(CN2CCCC(Nc3ncnc4c3CCC4)C2)nc1,test,7,1,1,228917 +pos,POS-C041048,c1ccc(CN2CCCCC23CCNC3)cc1,test,13,1,1,109994 +pos,POS-C041061,c1ccc(CNc2ncnc3nc[nH]c23)cc1,test,8,1,1,22794 +pos,POS-C041084,c1ccc(Cn2c(CSc3nnnn3C3CCCCC3)nc3ccccc32)cc1,test,8,1,1,338583 +pos,POS-C041096,c1ccc(N2CC3CCN(c4cnc5ccccc5n4)C3C2)nc1,test,10,1,2,249993 +pos,POS-C041102,c1ccc(N2CC3CN(c4ccc5nncn5n4)CC3C2)cc1,test,5,1,1,173070 +pos,POS-C041103,c1ccc(N2CC3CN(c4ncnc5nc[nH]c45)CC3C2)cc1,test,13,1,2,173057 +pos,POS-C041114,c1ccc(N=c2scc(-c3ccccc3)n2Cc2cccnc2)cc1,test,13,1,2,304395 +pos,POS-C041118,c1ccc(Nc2c(-c3ccc(N4CCOCC4)cc3)nc3ccccn23)cc1,test,5,1,1,491835 +pos,POS-C041119,c1ccc(Nc2ccccc2)cc1,test,8,1,1,22611 +pos,POS-C041126,c1ccc(OCC2CCN(c3cnc4ccccc4n3)C2)nc1,test,8,1,1,211549 +pos,POS-C041141,c1ccc(Sc2cccc3ccccc23)c(CNC2=NCCN2)c1,test,8,1,1,280501 +pos,POS-C041144,c1ccc([C@H]2CN3CCSC3=N2)cc1,test,12,1,1,13553 +pos,POS-C041152,c1ccc2[nH]c(CSc3nnnn3C3CCCCC3)nc2c1,test,8,1,1,101423 +pos,POS-C041170,c1ccc2c(N3CCN(Cc4ccncc4)CC3)nsc2c1,test,8,1,1,468169 +pos,POS-C041174,c1ccc2c(N3CCN(c4ncnc5c4CCC5)CC3)nsc2c1,test,5,1,1,529790 +pos,POS-C041176,c1ccc2c(c1)C(=NNc1nncc3ccccc13)c1ccccc1-2,test,16,1,1,302633 +pos,POS-C041177,c1ccc2c(c1)CCC2Cc1nc(C2CCCN2)no1,test,9,1,1,137697 +pos,POS-C041178,c1ccc2c(c1)CCC2c1noc(CCC2CCCNC2)n1,test,8,1,1,227268 +pos,POS-C041179,c1ccc2c(c1)CCCC2C1=NCCN1,test,12,1,1,45377 +pos,POS-C041182,c1ccc2c(c1)CCC[C@H]2Nc1nc2ccccc2[nH]1,test,8,1,1,167090 +pos,POS-C041197,c1ccc2c(c1)[nH]c1cnccc12,test,5,1,1,20174 +pos,POS-C041210,c1ccc2nc(-c3nn4c(C5CCCCC5)nnc4s3)ccc2c1,test,5,1,1,208090 +pos,POS-C041227,c1ccc2oc(N3CCN(Cc4csc(C5CC5)n4)CC3)nc2c1,test,8,1,1,219468 +pos,POS-C041235,c1cn(-c2cc(N3CCC4(CCOC4)C3)ncn2)cn1,test,6,1,1,69632 +pos,POS-C041237,c1cn(Cc2cc(Cn3ccnc3)cc(Cn3ccnc3)c2)cn1,test,13,1,1,211925 +pos,POS-C041238,c1cn([C@@H]2COC[C@@H]2NC2CCC3(CCCCC3)CC2)nn1,test,8,1,1,197061 +pos,POS-C041240,c1cn2nc(OCC3CCN(c4ccn5nccc5n4)CC3)ccc2n1,test,8,1,1,529884 +pos,POS-C041242,c1cnc(-c2nn3c(CN4CCCCC4)nnc3s2)cn1,test,5,1,1,43966 +pos,POS-C041244,c1cnc(N2CC3CN(Cc4nc5c(s4)CCC5)CC3C2)nc1,test,8,1,1,469744 +pos,POS-C041260,c1cnc(SCCCNCc2ccc3c(c2)OCO3)nc1,test,8,1,1,96358 +pos,POS-C041271,c1cnc2nc(C3CCN(c4ccc5nncn5n4)CC3)ccc2c1,test,5,1,1,208116 +pos,POS-C041280,c1cncc(-c2ccnc3nc(-c4c[nH]c5ccccc45)nn23)c1,test,4,1,1,198545 +pos,POS-C041288,c1cncc(C2CCCN2c2nc(C3CC3)ns2)c1,test,8,1,1,67412 +pos,POS-C041303,c1coc(-c2ccnc3nc(CCCc4c[nH]c5ccccc45)nn23)c1,test,8,1,1,481654 +pos,POS-C041311,c1coc(CN(Cc2ccco2)c2ncnc3c2oc2ccccc23)c1,test,8,1,1,274815 +pos,POS-C041314,c1coc(Cn2ccnc2SCc2n[nH]c3c2CCCC3)c1,test,8,1,1,518023 +pos,POS-C041316,c1csc(-c2nn3c(C4COc5ccccc5O4)nnc3s2)c1,test,8,1,1,81265 +pos,POS-C041328,c1nc(N2CC(N3CC4CCCC4C3)C2)c2ccsc2n1,test,8,1,1,144235 +pos,POS-C041334,c1nc(NC2CCN(C3CCOCC3)C2)c2sccc2n1,test,8,1,1,107043 +pos,POS-C041337,c1nc(SCc2ccc3c(c2)OCO3)c2c3c(sc2n1)CCCC3,test,8,1,1,204065 +pos,POS-C041338,c1nc2c(c(N3CCN(c4ncnc5[nH]ccc45)CC3)n1)CCC2,test,8,1,1,177770 +pos,POS-C041344,c1ncc2[nH]cnc2n1,test,5,1,1,427349 +pos,POS-C041345,c1nn(C2CCOCC2)cc1Nc1ncc2nnn(-c3ccc4cn[nH]c4c3)c2n1,test,8,1,1,245926 diff --git a/splits/pos_compound_split.csv.gz b/splits/pos_compound_split.csv.gz new file mode 100644 index 0000000000000000000000000000000000000000..f36af9ab72375472e3a8434fb6a770170054db3b --- /dev/null +++ b/splits/pos_compound_split.csv.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:fe2e8c2c970c685a1b1fc28c957c4a3abc2e5eabef0dad77f0e81c9fbdf1ed04 +size 744513 diff --git a/stats.json b/stats.json new file mode 100644 index 0000000000000000000000000000000000000000..0e4da46ebe9a26cf661ba0bada8d91c042fb2d99 --- /dev/null +++ b/stats.json @@ -0,0 +1,761 @@ +{ + "release": { + "name": "ultrams_msnlib_benchmark_v1", + "title": "UltraMS MSnLib benchmark: full-library formula-level split (A) and strict-adduct molecule-level library-search split (B)", + "version": "1.0.0", + "date": "2026-11-04", + "license": "CC BY 4.0", + "file_count_excluding_stats_and_sums": 59, + "bytes_excluding_stats_and_sums": 194215545, + "csv_and_csv_gz_pairs": 16, + "documentation": [ + "README.md", + "figures_mapping.md", + "VERIFY.md", + "NOTICE.md" + ] + }, + "source": { + "msnlib_csv": { + "data_rows": 560084, + "physical_lines": 560085, + "bytes": 752707651, + "sha256": "be54b33039cf18675751ea3c6354b592177c899a0cd5df303ae616330133ec07", + "columns": [ + "mzs", + "intensities", + "smiles", + "precursor_mz", + "adduct", + "collision_energy", + "fold" + ], + "csv_line_to_data_row": "physical line = data row + 2 (header = line 1, no embedded newlines)", + "distribution": "distributed with the Hugging Face dataset placeholder dsadd4/UltraMS-MSnLib-Benchmark" + }, + "msnlib_original_release": { + "citation": "Brungs C., Schmid R., Pluskal T. MSnLib: efficient generation of open multi-stage fragmentation mass spectral libraries. Nature Methods (2025), doi:10.1038/s41592-025-02813-0.", + "zenodo_record": "10.5281/zenodo.11163380", + "license": "CC BY 4.0", + "format": "18 per-file MS2 JSONL record lists (*_ms2.json)", + "n_files": 18, + "n_records_total": 560084, + "n_records_equals_csv_data_rows": true + }, + "msnlib_candidates": { + "file": "MSnLib_candidates.json", + "bytes": 1368264026, + "sha256": "125a1cdcc57a3fcef8cc76d5322ac0c434cd09b0bfb9e0c9d28bddf052f45fcc", + "content": "JSON object mapping a query SMILES string to its candidate SMILES list (9,886 query entries)", + "purpose": "candidate SMILES lists behind the single-spectrum candidate-ranking task (Figure 3a/3b/3d/3g)", + "hosted": "Hugging Face dataset dsadd4/UltraMS-MSnLib-Benchmark (not part of this manifest)" + }, + "msnlib_with_rt": { + "file": "MSnLib_with_rt.csv", + "bytes": 755984910, + "sha256": "a5b7c38228287c5c1de401050445319b331ee9a5f17993d6e104e9a734fe2964", + "columns": [ + "mzs", + "intensities", + "smiles", + "precursor_mz", + "adduct", + "collision_energy", + "fold", + "rt" + ], + "role": "source of the compact retention-time table split_A_full_msnlib/msnlib_rt.csv.gz", + "alignment": "first seven columns identical to MSnLib.csv row-by-row in the same order (560,084 rows, 0 mismatches, 0 unparsable RT values)" + } + }, + "hosted_files": { + "note": "the manifest files are listed in stats.files; the two large source files are hosted alongside them in the Hugging Face dataset and are not duplicated here", + "manifest": { + "file_count": 59, + "bytes": 194215545 + }, + "large_files": [ + { + "file": "MSnLib.csv", + "bytes": 752707651, + "sha256": "be54b33039cf18675751ea3c6354b592177c899a0cd5df303ae616330133ec07", + "purpose": "full source CSV: one row per MSnLib spectrum; all row_index / msnlib_csv_data_row pointers resolve here" + }, + { + "file": "MSnLib_candidates.json", + "bytes": 1368264026, + "sha256": "125a1cdcc57a3fcef8cc76d5322ac0c434cd09b0bfb9e0c9d28bddf052f45fcc", + "purpose": "candidate SMILES lists for the single-spectrum candidate-ranking task" + } + ] + }, + "splits": { + "A": { + "name": "UltraMS MSnLib formula-level split", + "unit": "neutral molecular formula (RDKit CalcMolFormula from the source SMILES)", + "disjointness": "formula-disjoint (every formula lies in exactly one fold; 0 conflicts)", + "fold_source": "frozen `fold` column of MSnLib.csv", + "all_adducts": true, + "counts": { + "n_formulas": 21107, + "n_formulas_by_fold": { + "train": 16885, + "val": 2110, + "test": 2112 + }, + "n_spectra_by_fold": { + "train": 446667, + "val": 55980, + "test": 57437 + }, + "n_spectra_total": 560084, + "n_test_spectra": 57437, + "n_test_formulas": 2112, + "n_test_source_smiles": 5003, + "n_test_canonical_molecules": 4889, + "n_voting_groups_official": 5002, + "n_voting_groups_official_unit": "MSnLib source SMILES string (official; matches the published n_molecules = 5002 grouping)", + "n_voting_spectra_official": 57436, + "n_voting_groups_canonical_view": 4888, + "n_voting_spectra_canonical_view": 57436 + }, + "tables": { + "formula_split.csv": { + "rows": 21107, + "bytes": 424350, + "sha256": "fcc44d1996d25306c884a6f8da30c1447fbe74f93c6fa12a3f271c0475a704b8" + }, + "row_formula_fold.csv": { + "rows": 560084, + "bytes": 13351630, + "sha256": "ac6113867fdda683304533f097fc7287c13271a2deac8e792d1316dcf00264ff" + }, + "test_spectra.csv": { + "rows": 57437, + "bytes": 7751575, + "sha256": "f2a870ba8ac9a54a36feaf1ecc12929ad9250ade2d082dc31454028c4b66b548" + }, + "val_spectra.csv": { + "rows": 55980, + "bytes": 7421554, + "sha256": "f4fa5e0f8875991bf9df2bcb67a05437271ee18c317f33d9108f3ec28a887a82" + }, + "test_molecules_voting.csv": { + "rows": 5002, + "bytes": 276185, + "sha256": "edad6ec7d6b6f9fc4763deac5245207aee767c78661532621c87acc5a9b1ee07" + }, + "test_molecules_voting_canonical_view.csv": { + "rows": 4888, + "bytes": 269502, + "sha256": "9fcd16ff4159e665833ea145848f94bee7c44115f4a858dd75fe486f15e92bd0" + } + }, + "retention_times": { + "file": "split_A_full_msnlib/msnlib_rt.csv.gz", + "columns": [ + "row_index", + "rt" + ], + "n_rows": 560084, + "bytes": 1483069, + "sha256": "994053612db874f7ac7985f278e04cc3463f3b93cd649a195bd167c4c6c7d3d8", + "unit": "seconds (source text representation)", + "source": "MSnLib_with_rt.csv (755,984,910 bytes, SHA-256 a5b7c38228287c5c1de401050445319b331ee9a5f17993d6e104e9a734fe2964)", + "alignment": "row_index = 0-based MSnLib.csv data row; first seven columns verified identical row-by-row (560,084 rows, 0 mismatches)", + "used_by": "label-blind grouping / multiple-spectrum voting (Figure 3d)", + "gzipped_only": true + }, + "anomaly": "official voting units are the 5,002 MSnLib source-SMILES groups covering 57,436 spectra (test_molecules_voting.csv); the alternative canonical view merges 114 groups into 4,888 chemically identical molecules (test_molecules_voting_canonical_view.csv); both tables are shipped", + "verification": "split_A_full_msnlib/VERIFY.md (incl. the read-only replay and byte-identical table hashes)" + }, + "B": { + "name": "UltraMS strict-adduct molecule-level split", + "unit": "RDKit canonical isomeric SMILES, per polarity", + "disjointness": "the train / validation / test compound sets of each polarity are pairwise disjoint", + "seeds": { + "split_pos": 42, + "split_neg": 43, + "query": 119 + }, + "modes": { + "neg": { + "collision_energy_values": { + "15.0": 5442, + "20.0": 75115, + "30.0": 16784, + "45.0": 10177, + "60.0": 32573, + "75.0": 102 + }, + "compounds_with_single_spectrum": 202, + "invalid_preprocessing_rows": 4054, + "n_compounds": 21293, + "raw_strict_adduct_rows": 144247, + "spectra_per_compound": { + "max": 87, + "mean": 6.584, + "median": 5.0, + "min": 1 + }, + "split_compound_counts": { + "test": 3193, + "train": 14907, + "val": 3193 + }, + "split_spectra_counts": { + "test": 20865, + "train": 98401, + "val": 20927 + }, + "test": { + "library_msnlib_row_sha256": "99b8d480087a6e90a17cfa8d0653e785285fce1e60cfd3596b4d1cf6d5ca97a4", + "library_smiles_sha256": "00dd373d9e175b070c2bd39595ee9532fdbd94f02a344897e81480e4b7784bc2", + "n_library": 137000, + "n_queries_with_library_positive": 3160, + "n_query": 3193, + "query_msnlib_row_sha256": "2c9e896b1a267295882f6658ad664d6aab1648c37c7d02dfe98248fab69c42c8", + "query_smiles_sha256": "db0aa2c39a1e5bc3c4463f97166c9d3e3ac150cba323f44bd29b636ccbd6553b" + }, + "val": { + "library_smiles_sha256": "3fb782c8fbad923500cc392c5a080ad0718969519b5f69ae63adde0563cd955a", + "n_library": 116135, + "n_queries_with_library_positive": 3163, + "n_query": 3193, + "query_smiles_sha256": "3000c6a8bd24ae9dd082706d0ef3bcbd40939e1040f5ffe704a9923665f88412" + }, + "valid_preprocessed_rows": 140193 + }, + "pos": { + "collision_energy_values": { + "15.0": 15194, + "20.0": 157042, + "30.0": 36530, + "45.0": 19845, + "60.0": 72758, + "75.0": 267 + }, + "compounds_with_single_spectrum": 39, + "invalid_preprocessing_rows": 2073, + "n_compounds": 41348, + "raw_strict_adduct_rows": 303709, + "spectra_per_compound": { + "max": 64, + "mean": 7.2951, + "median": 8.0, + "min": 1 + }, + "split_compound_counts": { + "test": 6202, + "train": 28944, + "val": 6202 + }, + "split_spectra_counts": { + "test": 45010, + "train": 211745, + "val": 44881 + }, + "test": { + "library_msnlib_row_sha256": "044dc90f6ff8a69a847b9a289a9225a701a907be84d5a14d854e732c9423e0d0", + "library_smiles_sha256": "4d69c6f65f8c3ed84df54fc2aa6addd7b28fd1c28909386f4e4ced88d31aacce", + "n_library": 295434, + "n_queries_with_library_positive": 6201, + "n_query": 6202, + "query_msnlib_row_sha256": "6dd85e3f3ab28de89b5b3363314a7d84810cf7a53853e150e2160a712610bf9e", + "query_smiles_sha256": "356f355727380d1df02abbb0aaa3391b180a5c7b93b2103058ba54e8dfae51f0" + }, + "val": { + "library_smiles_sha256": "fd4c3083f8930973ca7f1439284b5cec5dff35f4167f1d9da386ca26599b5500", + "n_library": 250424, + "n_queries_with_library_positive": 6194, + "n_query": 6202, + "query_smiles_sha256": "39ead3a4ce7f7bed717167cea96f5c929abacae13787db8dd018eb775cd74339" + }, + "valid_preprocessed_rows": 301636 + } + }, + "cross_polarity": { + "neg_compounds": 21293, + "neg_only": 4591, + "pos_compounds": 41348, + "pos_only": 24646, + "pos_test_intersect_neg_test": 354, + "pos_test_intersect_neg_vocab": 2425, + "shared_compounds": 16702, + "shared_same_split": 8999, + "shared_split_pairs": { + "pos=test/neg=test": 354, + "pos=test/neg=train": 1694, + "pos=test/neg=val": 377, + "pos=train/neg=test": 1728, + "pos=train/neg=train": 8265, + "pos=train/neg=val": 1765, + "pos=val/neg=test": 394, + "pos=val/neg=train": 1745, + "pos=val/neg=val": 380 + } + }, + "manifest_redaction": { + "original_sha256": "b83656b2b4d265d1d4ea49df30372e844e207863a7ab768f44f241bd68b8186e", + "original_value_replaced": true, + "redacted_field": "csv", + "redacted_value": "/datasets/MSnLib/MSnLib.csv", + "redacted_sha256": "6129ed094df59265a684f436da146ef554d9c774e01768363bf58704f87ec237" + }, + "rebuild_scripts": { + "baseline_common.py": { + "sha256": "72969bc51f39dc8ae044ebaf47cdd3546f90b32edfc2b467c356b10ff0232000" + }, + "build_library_manifest.py": { + "sha256": "969760ce3a1a1f85e7bcd3e2b9c9c042675624e6df6940ee6a79a124877930e3" + } + } + } + }, + "cross_split": { + "note": "split A and split B are different objects; their folds disagree for about 41% of split-B compounds and must not be merged into a global-disjointness claim", + "compound_cross_tab": { + "pos": { + "test": { + "test": 654, + "train": 4922, + "val": 626 + }, + "train": { + "test": 2984, + "train": 23059, + "val": 2901 + }, + "val": { + "test": 631, + "train": 4924, + "val": 647 + } + }, + "neg": { + "test": { + "test": 303, + "train": 2541, + "val": 349 + }, + "train": { + "test": 1425, + "train": 12035, + "val": 1447 + }, + "val": { + "test": 334, + "train": 2552, + "val": 307 + } + } + }, + "spectra_cross_tab": { + "pos": { + "test/library": { + "test": 4150, + "train": 30794, + "val": 3864 + }, + "test/query": { + "test": 654, + "train": 4922, + "val": 626 + }, + "train/library": { + "test": 44048, + "train": 337608, + "val": 41834 + }, + "val/library": { + "test": 8853, + "train": 66146, + "val": 8561 + }, + "val/query": { + "test": 631, + "train": 4924, + "val": 647 + } + }, + "neg": { + "test/library": { + "test": 1690, + "train": 14068, + "val": 1914 + }, + "test/query": { + "test": 303, + "train": 2541, + "val": 349 + }, + "train/library": { + "test": 18468, + "train": 159288, + "val": 19046 + }, + "val/library": { + "test": 4038, + "train": 30968, + "val": 3655 + }, + "val/query": { + "test": 334, + "train": 2552, + "val": 307 + } + } + }, + "row_cross_tab": { + "pos": { + "test": { + "test": 4804, + "train": 35716, + "val": 4490 + }, + "train": { + "test": 22024, + "train": 168804, + "val": 20917 + }, + "val": { + "test": 4742, + "train": 35535, + "val": 4604 + } + }, + "neg": { + "test": { + "test": 1993, + "train": 16609, + "val": 2263 + }, + "train": { + "test": 9234, + "train": 79644, + "val": 9523 + }, + "val": { + "test": 2186, + "train": 16760, + "val": 1981 + } + } + }, + "overlap": { + "pos": { + "A_test_rows_present_in_B_tables": 31570, + "B_rows_that_are_A_test": 31570, + "B_rows_total": 301636, + "A_test_rows": 57437 + }, + "neg": { + "A_test_rows_present_in_B_tables": 13413, + "B_rows_that_are_A_test": 13413, + "B_rows_total": 140193, + "A_test_rows": 57437 + } + }, + "cross_ce_queries": { + "pos": 6161, + "neg": 2999 + }, + "releases": { + "pos": { + "B_compounds": 41348, + "B_test_compounds": 6202, + "B_test_compounds_in_A_test": 654 + }, + "neg": { + "B_compounds": 21293, + "B_test_compounds": 3193, + "B_test_compounds_in_A_test": 303 + } + } + }, + "figures": { + "mapping_file": "figures_mapping.md", + "split_A_panels": [ + "Figure 2b", + "Figure 2j", + "Figure 3a", + "Figure 3b", + "Figure 3d", + "Figure 3g", + "Figure 3a_sp_4", + "Figure 3a_sp_5", + "single-spectrum baselines Top-1" + ], + "split_B_panels": [ + "Figure 3e", + "Figure 3f", + "Figure 3h", + "Figure 3h_sp_1", + "cross-collision-energy (6,161/2,999)" + ], + "not_this_dataset": [ + "NPLIB1", + "MassSpecGym" + ] + }, + "verification": { + "verifier": "rebuild/verify_release.py", + "checks": 140, + "passed": 140, + "transcript": "VERIFY.md", + "rt_export": { + "source_file": "MSnLib_with_rt.csv", + "source_bytes": 755984910, + "source_sha256": "a5b7c38228287c5c1de401050445319b331ee9a5f17993d6e104e9a734fe2964", + "alignment_method": "row-by-row equality of the first seven columns between MSnLib.csv and MSnLib_with_rt.csv, in file order", + "n_rows": 560084, + "n_row_mismatches": 0, + "n_extra_rows": 0, + "n_unparsable_rt": 0, + "n_distinct_rt_strings": 8369, + "status": "PASS" + }, + "environment": { + "local": "macOS, Python 3.13.11, NumPy 2.4.4, pandas 3.0.3, RDKit 2026.03.3", + "hpc_read_only": "Linux, Python 3.10.12, NumPy 2.2.6, RDKit 2026.03.5" + } + }, + "files": { + "NOTICE.md": { + "bytes": 5337, + "sha256": "65f9b5fa3b480f9bfae9945d1378cb038af4a92b3c089deb1b237916ba6b732a" + }, + "README.md": { + "bytes": 25093, + "sha256": "f220ec2683bb5f2a027544f6cd551a00d92e182f02cfc941c0f2b9f561e6a9d1" + }, + "VERIFY.md": { + "bytes": 21786, + "sha256": "bd39a17757949532c6b35b41cdeeb5cce11eb6bde2e9db138f11fdc4038421d5" + }, + "figures_mapping.md": { + "bytes": 8510, + "sha256": "5e96809613cb866fd39988ecffe396b1ac6d1788743603c498acbff67814372d" + }, + "hf_dataset_card.md": { + "bytes": 11031, + "sha256": "8eb64ecf94c13d4c36fa069782a0a4baa84fede3af16049a64299e682493d4fa" + }, + "hf_upload_commands.sh": { + "bytes": 6542, + "sha256": "357526d01bf04d8a1423a5a3b6b3da948aa326336e8bc2350de225144ac671f0" + }, + "libraries/neg_test_library.csv": { + "bytes": 23043794, + "sha256": "d0ebc03945ef98d0ab812461f1bf5ac3aeb739d01022ff39e16fe389adba75ad" + }, + "libraries/neg_test_library.csv.gz": { + "bytes": 2318848, + "sha256": "e1d9a677f399a8c3ebadb8d8851fb95cf2a3c33800bb22333360aaef65f82048" + }, + "libraries/neg_val_library.csv": { + "bytes": 19394902, + "sha256": "9af61236009ea964ca36648ed7159dcea67d7cac69af753998006ac84aab0b2e" + }, + "libraries/neg_val_library.csv.gz": { + "bytes": 1964913, + "sha256": "350374662395d238ab050c36cc9d61f100b51efb6e93f6ea5fea88c96ef90721" + }, + "libraries/pos_test_library.csv": { + "bytes": 48095578, + "sha256": "42ce92e4f7b38235cda9aaf4b0e920af7b57dc6baee269932caeb6e1f5eec862" + }, + "libraries/pos_test_library.csv.gz": { + "bytes": 4870739, + "sha256": "967f23c327a738febccd50c6db405ec1d59b10e0daedc559a347bf114da4ac3b" + }, + "libraries/pos_val_library.csv": { + "bytes": 40549305, + "sha256": "9c9b0d8a9f9c12fc3ccef32da2ea9909214c401e762fb679389167f5debe5852" + }, + "libraries/pos_val_library.csv.gz": { + "bytes": 4130848, + "sha256": "3fad6edbd573b9c65286d7c75968881566e280fdfe1b782318b928cce0b6fd74" + }, + "protocol/README.md": { + "bytes": 4385, + "sha256": "bdd82008e3c59a7539199b40016872c942d59154b847c77acbcc05a6e76e30bc" + }, + "protocol/adducts_neg.json": { + "bytes": 15, + "sha256": "6d2086ae948fe762ee80695f8f04505516b1259bd9c5ce3719ff47fa951622b5" + }, + "protocol/adducts_pos.json": { + "bytes": 15, + "sha256": "cafcaae472d3dda2337afb48801e37d9f3a318f5bcfcc9ca013f61815066ccd0" + }, + "protocol/derived/row_metadata_neg.npz": { + "bytes": 439353, + "sha256": "e566e864b2a8e34d222a7442f8e561367c92cd8d3d80c12246c0320efe5e7374" + }, + "protocol/derived/row_metadata_pos.npz": { + "bytes": 927520, + "sha256": "02aee46a092b4950fa46a5bded773e1946a1296a42aa33e45a8ed24313813b24" + }, + "protocol/manifest_summary.json": { + "bytes": 4553, + "sha256": "6129ed094df59265a684f436da146ef554d9c774e01768363bf58704f87ec237" + }, + "protocol/protocol_neg.npz": { + "bytes": 582720, + "sha256": "7183fca678aa0f97dffdc6f4d4719ac993ca97592e0a468680893d0c0f3741db" + }, + "protocol/protocol_pos.npz": { + "bytes": 1252149, + "sha256": "51a4a10ee4752b3e9bacd08084ec50a802aa4d852c5d599295fd62d99155f537" + }, + "protocol/smiles_neg.json": { + "bytes": 1139122, + "sha256": "15a4ed45dd55ef27d05ad7a0a14ffcaa9a86e62f5f2120a18c358f748a98b989" + }, + "protocol/smiles_pos.json": { + "bytes": 2090171, + "sha256": "bd4514be073297afd51ad3700661d0a15b2a223b1ebffd449a6a1f4084be6b8f" + }, + "queries/neg_test_queries.csv": { + "bytes": 523731, + "sha256": "973e3a0d7ace69760291b87b3c9a606d2aa0805f1fdbc803bace3cdf3f1303f6" + }, + "queries/neg_test_queries.csv.gz": { + "bytes": 126602, + "sha256": "95fb67a3e43dcee01e1356fa6cfc8f6ed1f14bacc9c07a0ffdf4bba4de6fad24" + }, + "queries/neg_val_queries.csv": { + "bytes": 518733, + "sha256": "dfa1e331a5f8faa00c3f1bed7f28c2aa82eec15c1b41c1d7e4ef8ac4b16d0ef0" + }, + "queries/neg_val_queries.csv.gz": { + "bytes": 125864, + "sha256": "9a728d2cc2d2ea1ebfa2789bcdb9368e3e752e6121aefeda4aa88d0e5dbfca28" + }, + "queries/pos_test_queries.csv": { + "bytes": 975828, + "sha256": "35f52f575dda7759076a68d3c789e5fe34925967a76a10397c19e6f92022f693" + }, + "queries/pos_test_queries.csv.gz": { + "bytes": 238703, + "sha256": "839bcfaaed05f8a38638385c01df776626156d43127f40a61ccdfe7c197c9fc9" + }, + "queries/pos_val_queries.csv": { + "bytes": 972256, + "sha256": "9d8bf61b62012b1988fd9cbe14a6831dba92ac1d05b3a087928461a6ea7fd986" + }, + "queries/pos_val_queries.csv.gz": { + "bytes": 238016, + "sha256": "6b49651ae096ebb313568c9b48789f61f63192eaaf73f1a611c6fb8716bb8268" + }, + "rebuild/LICENSE-APACHE-2.0.txt": { + "bytes": 11358, + "sha256": "cfc7749b96f63bd31c3c42b5c471bf756814053e847c10f3eb003417bc523d30" + }, + "rebuild/README.md": { + "bytes": 5070, + "sha256": "5df97c810ff6600bab35a67fe92662f4979feb0b5fe66d8db7ce395ae81f3ce5" + }, + "rebuild/baseline_common.py": { + "bytes": 12511, + "sha256": "72969bc51f39dc8ae044ebaf47cdd3546f90b32edfc2b467c356b10ff0232000" + }, + "rebuild/build_library_manifest.py": { + "bytes": 14702, + "sha256": "969760ce3a1a1f85e7bcd3e2b9c9c042675624e6df6940ee6a79a124877930e3" + }, + "rebuild/verify_release.py": { + "bytes": 27761, + "sha256": "3feac7c761dd3bce05c55847c83e97700c2cc018a13f4d6f37633e5fca7eedf6" + }, + "split_A_full_msnlib/README.md": { + "bytes": 5716, + "sha256": "58a650850a9ed63c1c2a9b7593f9c392322b0f802bbeddc400b600a656ec664c" + }, + "split_A_full_msnlib/REPORT.json": { + "bytes": 20507, + "sha256": "20a06ed04036fddbd757f90006a39f339fc45562237bd3e22a28e052f9b5b1dc" + }, + "split_A_full_msnlib/VERIFY.md": { + "bytes": 14057, + "sha256": "2cde59c95c6633807b5b87fd43e3eb17a8fa5c2dac21f9541f29c5193ec1aa4e" + }, + "split_A_full_msnlib/build_split_a.py": { + "bytes": 11693, + "sha256": "00d07d8711af4282ae5984cee6d46b8b7ddf0f6baa62077fc748b46453e770bf" + }, + "split_A_full_msnlib/formula_split.csv": { + "bytes": 424350, + "sha256": "fcc44d1996d25306c884a6f8da30c1447fbe74f93c6fa12a3f271c0475a704b8" + }, + "split_A_full_msnlib/formula_split.csv.gz": { + "bytes": 86748, + "sha256": "d52d77139c06d8662972fa638981894cf9f88fb3a5da1e1b73017b939d19fd4a" + }, + "split_A_full_msnlib/msnlib_rt.csv.gz": { + "bytes": 1483069, + "sha256": "994053612db874f7ac7985f278e04cc3463f3b93cd649a195bd167c4c6c7d3d8" + }, + "split_A_full_msnlib/row_formula_fold.csv": { + "bytes": 13351630, + "sha256": "ac6113867fdda683304533f097fc7287c13271a2deac8e792d1316dcf00264ff" + }, + "split_A_full_msnlib/row_formula_fold.csv.gz": { + "bytes": 1248826, + "sha256": "86150a89fb601a117d43c995065c3abc95ab0710cb80ffe47dfa5413aa57e686" + }, + "split_A_full_msnlib/test_molecules_voting.csv": { + "bytes": 276185, + "sha256": "edad6ec7d6b6f9fc4763deac5245207aee767c78661532621c87acc5a9b1ee07" + }, + "split_A_full_msnlib/test_molecules_voting.csv.gz": { + "bytes": 72880, + "sha256": "72ae163ce88b15d89fb1d556fbb8a698d001dd1e923df11399df13dfddec3db2" + }, + "split_A_full_msnlib/test_molecules_voting_canonical_view.csv": { + "bytes": 269502, + "sha256": "9fcd16ff4159e665833ea145848f94bee7c44115f4a858dd75fe486f15e92bd0" + }, + "split_A_full_msnlib/test_molecules_voting_canonical_view.csv.gz": { + "bytes": 70897, + "sha256": "332c03eab3e9f91b0f956c59cd01c22f633166bd285e9942f5507839625f5bc0" + }, + "split_A_full_msnlib/test_spectra.csv": { + "bytes": 7751575, + "sha256": "f2a870ba8ac9a54a36feaf1ecc12929ad9250ade2d082dc31454028c4b66b548" + }, + "split_A_full_msnlib/test_spectra.csv.gz": { + "bytes": 409844, + "sha256": "afb5c538d969bbfccd626a02a78572083a0830a8af0c52a39a45403e3ec71352" + }, + "split_A_full_msnlib/val_spectra.csv": { + "bytes": 7421554, + "sha256": "f4fa5e0f8875991bf9df2bcb67a05437271ee18c317f33d9108f3ec28a887a82" + }, + "split_A_full_msnlib/val_spectra.csv.gz": { + "bytes": 401530, + "sha256": "d2e45289b564b40998479e7c3fe7b283097f1a9aebe798e369b259c7f1851cce" + }, + "splits/neg_compound_split.csv": { + "bytes": 1764028, + "sha256": "d961586838f3601a7dc35a788105cab5e2cfd601df3e5604a6e5f9a18425f5a6" + }, + "splits/neg_compound_split.csv.gz": { + "bytes": 394747, + "sha256": "b5a104342d57249ec4633558b324c04eb5fe5491345ff872a91d5271fe9853e8" + }, + "splits/pos_compound_split.csv": { + "bytes": 3306785, + "sha256": "b3ee3261afca60e3195bef739b45b7a4f1f27935f153455ee7dca985d8cb4398" + }, + "splits/pos_compound_split.csv.gz": { + "bytes": 744513, + "sha256": "fe2e8c2c970c685a1b1fc28c957c4a3abc2e5eabef0dad77f0e81c9fbdf1ed04" + }, + "zenodo_metadata.json": { + "bytes": 6545, + "sha256": "af1a18d25e14f24a35c308ec9f695777d6268a2ee505553b0b590be85babc412" + } + } +} diff --git a/zenodo_metadata.json b/zenodo_metadata.json new file mode 100644 index 0000000000000000000000000000000000000000..35331530067ec92db1c9dbdabe02616a43a8d3d7 --- /dev/null +++ b/zenodo_metadata.json @@ -0,0 +1,61 @@ +{ + "metadata": { + "title": "UltraMS MSnLib benchmark: full-library formula-level split and strict-adduct molecule-level library-search split", + "upload_type": "dataset", + "description": "

Two frozen, independent benchmark splits of the MSnLib tandem mass spectral library, released by UltraMS.

Split A — UltraMS MSnLib formula-level split. The complete library (560,084 spectra, all adducts) is split by molecular formula into 16,885 / 2,110 / 2,112 formulas and 446,667 / 55,980 / 57,437 spectra for train / validation / test (21,107 unique formulas, none in more than one fold). The test fold has 57,437 spectra, 2,112 formulas, 5,003 distinct MSnLib source SMILES and 4,889 distinct RDKit canonical isomeric SMILES. This split is the population for single-spectrum candidate ranking, multiple-spectrum voting, label-blind grouping, fingerprint prediction and embedding analyses (Figure 2b/2j, 3a/3b/3d/3g, 3a_sp_4, 3a_sp_5 and the single-spectrum baselines). The official multiple-spectrum voting units are the 5,002 MSnLib source-SMILES groups covering 57,436 spectra (the grouping of the published voting task, n_molecules = 5,002); an alternative canonical-SMILES view (4,888 groups, same 57,436 spectra) is also provided. The split-A directory also contains a compact per-spectrum retention-time table (msnlib_rt.csv.gz, row_index, rt in seconds, 560,084 rows) aligned 1:1 to MSnLib.csv and exported from MSnLib_with_rt.csv (755,984,910 bytes, SHA-256 a5b7c38228287c5c1de401050445319b331ee9a5f17993d6e104e9a734fe2964) after a row-by-row alignment check (560,084 rows, 0 mismatches); it supplies the retention times used by the label-blind grouping analysis (Figure 3d).

Split B — strict-adduct molecule-level split. The strict [M+H]+ and [M-H]- subsets (447,956 source rows) are re-split 70/15/15 at the level of RDKit canonical isomeric SMILES, separately per polarity, with frozen queries and libraries for spectrum-to-spectrum library search. [M+H]+: 41,348 compounds and 301,636 preprocessed spectra, split into 28,944 / 6,202 / 6,202 compounds, with 6,202 test queries against a 295,434-spectrum test library (6,201 queries have an exact-adduct library positive) and 6,202 validation queries against a 250,424-spectrum library. [M-H]-: 21,293 compounds and 140,193 spectra, split into 14,907 / 3,193 / 3,193 compounds, with 3,193 test queries against 137,000 spectra (3,160 with a positive) and 3,193 validation queries against 116,135 spectra. This split is the population for Figure 3e/3f/3h, 3h_sp_1 and the cross-collision-energy task (6,161 positive / 2,999 negative test queries). Split seeds are 42 ([M+H]+) and 43 ([M-H]-); one query per validation/test compound is drawn with seed 119.

Disjointness. Split A is formula-disjoint; split B is molecule-disjoint within each polarity. The two splits must not be combined into a global-disjointness claim: about 41% of split-B compounds lie in a different split-A fold, and a spectrum can be a split-A test spectrum while its compound is a split-B train compound. The deposit documents the full cross-tabulation.

The deposit contains the split-A formula split, row-level formula/fold map, test and validation spectra tables and two voting tables; the split-B compound split, query and library tables (plain and gzipped CSV); the frozen split-B protocol arrays and manifest; row metadata; the producer scripts for exact rebuilding; a self-contained verifier; checksums of every file; verification reports with the complete cross-check evidence; the figure-to-split mapping; and provenance/licensing notices. Mass spectra are not part of the split tables: every row is joined to the spectra through source-row pointers into MSnLib.csv, which is hosted with the dataset (560,084 data rows, 752,707,651 bytes, SHA-256 be54b33039cf18675751ea3c6354b592177c899a0cd5df303ae616330133ec07; the UltraMS CSV conversion of the MSnLib original release, Zenodo 10.5281/zenodo.11163380, CC BY 4.0). The dataset also hosts MSnLib_candidates.json (1,368,264,026 bytes, SHA-256 125a1cdcc57a3fcef8cc76d5322ac0c434cd09b0bfb9e0c9d28bddf052f45fcc), the candidate SMILES lists behind the single-spectrum candidate-ranking task (9,886 query entries). The package content is released under CC BY 4.0 with attribution to MSnLib; the two UltraMS producer scripts are Apache-2.0.

", + "creators": [ + { + "name": "Li, Yifan" + }, + { + "name": "Zhong, Yunhua" + }, + { + "name": "Liu, Pan" + }, + { + "name": "Xia, Jun" + } + ], + "license": "cc-by-4.0", + "access_right": "open", + "language": "eng", + "version": "1.0.0", + "keywords": [ + "mass spectrometry", + "tandem mass spectra", + "MS/MS", + "spectral library search", + "spectrum-to-spectrum retrieval", + "molecule retrieval", + "formula-level split", + "molecular formula", + "metabolomics", + "MSnLib", + "benchmark", + "machine learning", + "UltraMS" + ], + "related_identifiers": [ + { + "identifier": "10.5281/zenodo.11163380", + "relation": "isDerivedFrom", + "scheme": "doi", + "resource_type": "dataset" + }, + { + "identifier": "10.1038/s41592-025-02813-0", + "relation": "references", + "scheme": "doi", + "resource_type": "publication-article" + }, + { + "identifier": "https://github.com/Dsadd4/UltraMS", + "relation": "isCompiledBy", + "scheme": "url", + "resource_type": "software" + } + ], + "notes": "Hosted files for the Hugging Face mirror (dsadd4/UltraMS-MSnLib-Benchmark): all 59 manifest files (see SHA256SUMS, including split_A_full_msnlib/msnlib_rt.csv.gz), MSnLib.csv (752,707,651 B, SHA-256 be54b330...ec07) and MSnLib_candidates.json (1,368,264,026 B, SHA-256 125a1cdc...5fcc). Draft Zenodo deposition metadata; not yet deposited. Before publishing, confirm the final author list/order, add ORCIDs and affiliations if desired, set the community and the exact version string, and attach the package archive (ultrams_msnlib_benchmark_v1.zip/tar.gz) built from this directory with SHA256SUMS verified. License recommended as CC BY 4.0 because the largest derived share comes from MSnLib (CC BY 4.0); the two UltraMS producer scripts are Apache-2.0 and their notice is retained in NOTICE.md. Dataset id placeholder for the Hugging Face mirror: dsadd4/UltraMS-MSnLib-Benchmark." + } +}